Starting serial execution
countatoms> Number_of_Atoms=     147
RANSEED: Random seed is   271828
CHPMAX=    0.4000000000
CHPMIN=    0.2000000000
CHNMAX=   10.0000000000
CHNMIN=    0.0000000000
Initial coordinates:
        4.1826800000       11.4793900000        0.2329700000
        4.6668400000       10.8341800000       -1.3648500000
        4.9049900000       10.9158300000       -0.3307500000
        5.9102900000       11.2260800000       -0.1494700000
        4.7483600000        9.5371500000       -0.1308600000
        3.2391300000        9.4649100000        0.2739500000
        2.7811100000       10.7963600000        0.6672900000
        2.0439300000       11.1630300000        0.2450800000
        5.1915400000        8.8479600000       -1.4528700000
        4.8992100000        9.4878400000       -2.4572400000
        6.0100200000        7.7694900000       -1.3791900000
        6.4300600000        7.4304100000       -0.5761300000
        6.4351100000        6.9969400000       -2.5042100000
        7.7031900000        6.1649800000       -2.1458600000
        8.1536400000        5.2997800000       -3.3281400000
        8.5765000000        3.9808500000       -3.2086700000
        8.8249800000        3.6245100000       -4.4569300000
        8.2797100000        3.0792500000       -2.2155100000
        8.1630700000        5.7676400000       -4.6056200000
        8.5587800000        4.6777600000       -5.2767800000
        8.4798400000        4.6512300000       -6.2348000000
        8.9859500000        2.3114400000       -4.8701400000
        8.4615500000        1.7363400000       -2.5943300000
        8.8349900000        1.4008800000       -3.9005900000
        5.2466500000        6.1471700000       -2.7330400000
        4.7448900000        5.3656200000       -1.8055400000
        4.7805600000        6.5044300000       -3.9268900000
        5.4115300000        6.8604000000       -4.5696500000
        3.3883100000        6.1806800000       -4.4649700000
        2.9717300000        7.2116300000       -5.5623700000
        3.2550000000        8.5425500000       -5.0957700000
        3.5964100000        8.5346000000       -4.1930500000
        1.3522200000        7.2737600000       -5.6699300000
        3.0702200000        4.7493300000       -4.8651700000
        2.9129700000        4.3725400000       -6.0733400000
        3.2195200000        3.8971900000       -3.9315200000
        3.0927900000        4.1807000000       -2.9723100000
        3.1510800000        2.4392800000       -4.1908000000
        3.9984300000        1.6966700000       -3.0682700000
        4.3823000000        0.2189200000       -3.3414400000
        4.7977500000       -0.5965000000       -2.3029400000
        5.0973800000       -1.7887400000       -2.9181700000
        4.9835200000       -0.5001600000       -0.9121400000
        4.5498400000       -0.4242500000       -4.5118200000
        4.9415400000       -1.6765500000       -4.2752000000
        5.0716900000       -2.4454200000       -4.8886900000
        5.7247100000       -2.8850300000       -2.3152000000
        5.4339800000       -1.6524100000       -0.2908800000
        5.8165200000       -2.8258400000       -0.9772100000
        1.7389700000        1.7933900000       -4.2076000000
        0.9287900000        2.1904600000       -3.3757200000
        1.3852600000        0.8316900000       -5.1193900000
        1.8474200000        0.8536000000       -5.8992300000
        0.2998000000       -0.1460100000       -4.9942800000
        0.3217000000       -0.8003100000       -3.5766100000
        1.1922900000       -2.0533100000       -3.4719600000
        1.2926400000       -2.7943000000       -2.1139600000
        1.6132500000       -2.1130300000       -1.1061700000
        0.9434600000       -4.0241900000       -1.8656400000
       -1.2043200000        0.1771700000       -5.2683400000
       -1.7991300000       -0.4405300000       -6.1987900000
       -1.6667600000        1.3020200000       -4.6818500000
       -1.0912200000        1.8063800000       -4.0291900000
       -3.0317800000        1.6466700000       -5.0036400000
       -3.8476000000        1.9432400000       -3.6484300000
       -3.3038700000        1.6283600000       -2.5594700000
       -5.0943000000        2.4197600000       -3.8076300000
       -5.6654000000        2.1997800000       -4.5746400000
       -5.9459800000        3.0726200000       -2.7964900000
       -7.4346400000        3.3432300000       -3.3022400000
       -8.1612500000        2.3567700000       -4.1124000000
       -7.6682200000        1.7439100000       -5.0917500000
       -9.4536000000        2.1913600000       -3.8072000000
       -9.8612600000        2.8834500000       -3.2266900000
       -9.8827000000        1.4574700000       -4.2763500000
       -6.1308200000        2.4203000000       -1.4251200000
       -6.3371200000        3.1872600000       -0.5066300000
       -5.6742800000        1.1467400000       -1.2554100000
       -4.9138600000        0.8087200000       -1.8306000000
       -5.7890700000        0.4520700000       -0.0340000000
       -6.4717000000       -0.9825000000       -0.2371300000
       -7.9959900000       -0.9272200000       -0.4607300000
       -8.4712800000       -2.2961900000        0.1436400000
       -9.8463100000       -2.0861900000        0.7741900000
       -9.9074500000       -1.2011400000        1.8923700000
       -9.9275000000       -0.3267400000        1.2978400000
      -10.8440000000       -1.3397000000        2.4267500000
       -9.0544600000       -1.0127500000        2.6117700000
       -4.4397800000        0.1613000000        0.7249100000
       -3.4166600000       -0.4178600000        0.3091400000
       -4.5056600000        0.7346200000        1.9286400000
       -5.3470300000        1.3105800000        2.1042200000
       -3.4670800000        0.7095700000        3.0033400000
       -2.9879400000        2.0404900000        3.2729300000
       -1.7280300000        2.0626500000        4.0302600000
       -0.4778700000        1.6487900000        3.6560800000
        0.2137000000        2.0134600000        4.7204500000
        0.1885300000        1.5825200000        2.4216000000
       -1.6885100000        2.5500900000        5.3158500000
       -0.4688500000        2.4660200000        5.8143300000
       -0.1467500000        2.8640900000        6.6072200000
        1.5720600000        2.3428300000        4.6768700000
        1.5665800000        1.7755600000        2.3076400000
        2.2284400000        2.2150100000        3.4488400000
       -4.1740300000        0.0630100000        4.1463400000
       -3.9428500000       -1.1263200000        4.4455100000
       -5.1706500000        0.6442100000        4.7653500000
       -5.2360000000        1.6583700000        4.6995300000
       -6.2324200000       -0.0556800000        5.5250400000
       -7.1471900000        0.8917900000        6.3089900000
       -6.2443500000        2.0212500000        6.6254000000
       -5.6783800000        1.8735200000        7.3073900000
       -7.2771000000        0.1592800000        7.6807700000
       -7.0855000000       -0.9919600000        4.7169800000
       -8.1425200000       -0.6765100000        4.0984200000
       -6.4800000000       -2.1757400000        4.5184100000
       -5.5196400000       -2.1677500000        4.5767300000
       -7.1109200000       -3.4224400000        4.1017300000
       -6.1107400000       -4.5197300000        4.0049500000
       -5.3324100000       -4.5082500000        2.6454700000
       -5.7601100000       -4.8000800000        1.4627900000
       -4.5880200000       -4.7186500000        0.7346000000
       -6.7873900000       -5.5542800000        1.0243500000
       -3.9958200000       -4.2412700000        2.6979200000
       -3.5444600000       -4.3773300000        1.4787100000
       -2.6064700000       -4.4889000000        1.2943000000
       -4.3213000000       -5.4613000000       -0.3692500000
       -6.5520200000       -6.3039600000       -0.1247600000
       -5.3616300000       -6.2883200000       -0.8263800000
       -8.3926000000       -3.9710500000        4.7262200000
       -8.3571900000       -5.0599700000        5.2794900000
       -9.4531000000       -3.1590600000        4.7430800000
       -9.4815800000       -2.2670100000        4.3738300000
      -10.5923000000       -3.5157500000        5.4442600000
      -10.5919900000       -2.7864200000        6.7774800000
      -11.8198800000       -3.1385600000        7.6557000000
      -11.7631200000       -2.5352600000        9.1188000000
      -12.9106300000       -3.0668200000       10.0002300000
      -12.8216800000       -4.4886800000       10.0772700000
      -13.2315100000       -4.8693200000        9.1909100000
      -11.8290700000       -4.8019700000       10.3533600000
      -13.4852600000       -4.7570300000       10.8791100000
      -11.6682300000       -2.7943600000        4.6263100000
      -11.4419300000       -1.7082500000        4.0870400000
      -12.6832200000       -3.5834500000        4.4920100000
      -12.3886700000       -4.4675000000        4.8619600000
      -13.4862600000       -3.4051900000        4.0022400000
   147 CHARMM atoms for CHARMM19 with ACE capgroup
    17 RIGID BODIES
    54 SINGLE ATOMS
Maximum and minimum probabilities for twisting are       0.4000      0.2000
Maximum and minimum number of twists are      10.0000      0.0000
Container radius=        4.9167860612
Sloppy quench tolerances for RMS gradient    0.0010000000
In run   1 temperature fixed at    1.500    
Step size and angular threshold will be adjusted for acceptance ratio       0.3000 initial values=     30.0000      0.0000
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimization
Number of updates before reset in LBFGS=   500
Maximum step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Final quench tolerance for RMS gradient    0.0000100000
Energy difference criterion for minima=   0.1000000000
Maximum number of iterations: sloppy quenches 10000 final quenches 10000
Run   1:   1000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -426.6599039000 
Runs will be reseeded if the energy does not decrease by at least      0.10000 within   5000 steps
Calculating initial energy
Qu          0 E=     -376.1778087671 steps= 1034 RMS= 0.87371E-03 Markov E=    -376.1778088     t=        3.7
Starting MC run of    1000000 steps
Temperature will be multiplied by      1.00000000 at every step
Qu          1 E=     -367.9050912223 steps=  790 RMS= 0.81268E-03 Markov E=    -376.1778088     t=        6.2
Qu          2 E=   391362.2125047789 steps= 9631 RMS= 0.89428E-03 Markov E=    -376.1778088     t=       46.5
Qu          3 E=     -375.1641677612 steps=  620 RMS= 0.76001E-03 Markov E=    -376.1778088     t=       48.3
Qu          4 E=     -371.3780242323 steps=  878 RMS= 0.74158E-03 Markov E=    -376.1778088     t=       51.2
Qu          5 E=     -369.4386121193 steps=  712 RMS= 0.96517E-03 Markov E=    -371.3780242     t=       53.3
Qu          6 E=     -370.6426633460 steps=  733 RMS= 0.89992E-03 Markov E=    -369.4386121     t=       55.4
Qu          7 E=     -370.6426521133 steps=  607 RMS= 0.71181E-03 Markov E=    -370.6426633     t=       57.1
Qu          8 E=     -370.6423936299 steps=  422 RMS= 0.99200E-03 Markov E=    -370.6426521     t=       58.1
Qu          9 E=     -370.6422936469 steps=  792 RMS= 0.91736E-03 Markov E=    -370.6423936     t=       60.5
Qu         10 E=     -370.6426585697 steps=  656 RMS= 0.92601E-03 Markov E=    -370.6422936     t=       62.4
Qu         11 E=     -371.8319683711 steps=  780 RMS= 0.80200E-03 Markov E=    -370.6426586     t=       64.8
Qu         12 E=     -371.8321489196 steps=  570 RMS= 0.84838E-03 Markov E=    -371.8319684     t=       66.3
Qu         13 E=     -374.4110629571 steps=  566 RMS= 0.81357E-03 Markov E=    -371.8321489     t=       67.9
Qu         14 E=     -374.4106747146 steps=  615 RMS= 0.97274E-03 Markov E=    -374.4110630     t=       69.7
Qu         15 E=     -374.4111400831 steps=  607 RMS= 0.75362E-03 Markov E=    -374.4106747     t=       71.4
Qu         16 E=     -374.4111130872 steps=  589 RMS= 0.96034E-03 Markov E=    -374.4111401     t=       73.0
Qu         17 E=     -374.4110016122 steps=  628 RMS= 0.92282E-03 Markov E=    -374.4111131     t=       74.9
Qu         18 E=     -374.4108475351 steps=  590 RMS= 0.77807E-03 Markov E=    -374.4110016     t=       76.5
Qu         19 E=     -374.4111235030 steps=  582 RMS= 0.90386E-03 Markov E=    -374.4108475     t=       78.2
Qu         20 E=     -374.4110407658 steps=  539 RMS= 0.89612E-03 Markov E=    -374.4111235     t=       79.6
Qu         21 E=     -374.4109765987 steps=  574 RMS= 0.93078E-03 Markov E=    -374.4110408     t=       81.2
Qu         22 E=     -374.4108731717 steps=  490 RMS= 0.79291E-03 Markov E=    -374.4109766     t=       82.5
Qu         23 E=     -374.4110759675 steps=  571 RMS= 0.99748E-03 Markov E=    -374.4108732     t=       84.1
Qu         24 E=     -374.4111405654 steps=  613 RMS= 0.53765E-03 Markov E=    -374.4110760     t=       85.8
Qu         25 E=     -374.4111151387 steps=  599 RMS= 0.78690E-03 Markov E=    -374.4111406     t=       87.5
Qu         26 E=     -374.4109460543 steps=  577 RMS= 0.94644E-03 Markov E=    -374.4111151     t=       89.2
Qu         27 E=     -374.4108026570 steps=  577 RMS= 0.83855E-03 Markov E=    -374.4109461     t=       90.8
Qu         28 E=     -374.4109290476 steps=  510 RMS= 0.88715E-03 Markov E=    -374.4108027     t=       92.1
Qu         29 E=     -374.4111264316 steps=  576 RMS= 0.55864E-03 Markov E=    -374.4109290     t=       93.8
Qu         30 E=     -374.4111312434 steps=  553 RMS= 0.81051E-03 Markov E=    -374.4111264     t=       95.3
Qu         31 E=     -374.4111194604 steps=  651 RMS= 0.82816E-03 Markov E=    -374.4111312     t=       97.3
Qu         32 E=     -374.4111131204 steps=  508 RMS= 0.84728E-03 Markov E=    -374.4111195     t=       98.6
Qu         33 E=     -374.4108677072 steps=  690 RMS= 0.87832E-03 Markov E=    -374.4111131     t=      100.8
Qu         34 E=     -374.4111435505 steps=  636 RMS= 0.87326E-03 Markov E=    -374.4108677     t=      102.6
Qu         35 E=     -374.4111415171 steps=  584 RMS= 0.82542E-03 Markov E=    -374.4111436     t=      104.3
Qu         36 E=     -374.4109413121 steps=  490 RMS= 0.95115E-03 Markov E=    -374.4111415     t=      105.6
Qu         37 E=     -374.4108815574 steps=  415 RMS= 0.97480E-03 Markov E=    -374.4109413     t=      106.6
Qu         38 E=     -374.4112084014 steps=  703 RMS= 0.76130E-03 Markov E=    -374.4108816     t=      108.7
Qu         39 E=     -374.4111000034 steps=  564 RMS= 0.89893E-03 Markov E=    -374.4112084     t=      110.3
Qu         40 E=     -374.4111651264 steps=  678 RMS= 0.78120E-03 Markov E=    -374.4111000     t=      112.4
Qu         41 E=     -375.6045008373 steps=  742 RMS= 0.95563E-03 Markov E=    -374.4111651     t=      114.9
Qu         42 E=     -375.6045791291 steps=  529 RMS= 0.88514E-03 Markov E=    -375.6045008     t=      116.4
Qu         43 E=     -377.9974505581 steps=  579 RMS= 0.85668E-03 Markov E=    -375.6045791     t=      118.2
Qu         44 E=     -377.9974554557 steps=  437 RMS= 0.93244E-03 Markov E=    -377.9974506     t=      119.4
Qu         45 E=     -374.7537160185 steps=  681 RMS= 0.66328E-03 Markov E=    -377.9974555     t=      121.6
Qu         46 E=     -376.3393210824 steps=  710 RMS= 0.81077E-03 Markov E=    -377.9974555     t=      123.8
Qu         47 E=     -379.5687481178 steps=  656 RMS= 0.82562E-03 Markov E=    -376.3393211     t=      126.0
Qu         48 E=     -372.7733668047 steps=  715 RMS= 0.75723E-03 Markov E=    -379.5687481     t=      128.4
Qu         49 E=     -379.2141245099 steps=  502 RMS= 0.99428E-03 Markov E=    -379.5687481     t=      129.8
Qu         50 E=     -379.2141110876 steps=  710 RMS= 0.87168E-03 Markov E=    -379.2141245     t=      132.2
Acceptance ratio for previous     50 steps=  0.9000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu         51 E=     -379.2141256255 steps=  457 RMS= 0.81509E-03 Markov E=    -379.2141111     t=      133.6
Qu         52 E=     -379.2139266825 steps=  745 RMS= 0.86116E-03 Markov E=    -379.2141256     t=      136.1
Qu         53 E=     -379.2140796482 steps=  511 RMS= 0.99473E-03 Markov E=    -379.2139267     t=      137.7
Qu         54 E=     -379.2139834029 steps=  420 RMS= 0.98386E-03 Markov E=    -379.2140796     t=      138.8
Qu         55 E=     -379.2140313662 steps=  429 RMS= 0.87384E-03 Markov E=    -379.2139834     t=      140.0
Qu         56 E=     -376.2476357697 steps=  654 RMS= 0.93272E-03 Markov E=    -379.2140314     t=      142.2
Qu         57 E=     -379.2139495832 steps=  616 RMS= 0.88485E-03 Markov E=    -379.2140314     t=      144.2
Qu         58 E=     -379.2141394979 steps=  476 RMS= 0.76938E-03 Markov E=    -379.2139496     t=      145.6
Qu         59 E=     -367.8844856917 steps=  672 RMS= 0.93412E-03 Markov E=    -379.2141395     t=      147.9
Qu         60 E=     -378.0078457095 steps=  947 RMS= 0.56476E-03 Markov E=    -379.2141395     t=      151.3
Qu         61 E=     2992.2733210945 steps=  773 RMS= 0.92346E-03 Markov E=    -378.0078457     t=      153.9
Qu         62 E=     -378.0077823407 steps=  426 RMS= 0.93541E-03 Markov E=    -378.0078457     t=      155.0
Qu         63 E=     -377.3035380773 steps=  559 RMS= 0.97245E-03 Markov E=    -378.0077823     t=      156.7
Qu         64 E=     -377.3035983836 steps=  549 RMS= 0.92247E-03 Markov E=    -377.3035381     t=      158.4
Qu         65 E=     -379.2289936224 steps=  639 RMS= 0.97202E-03 Markov E=    -377.3035984     t=      160.4
Qu         66 E=     -381.9121636351 steps=  492 RMS= 0.95200E-03 Markov E=    -379.2289936     t=      161.8
Qu         67 E=     -381.7068383189 steps=  485 RMS= 0.92235E-03 Markov E=    -381.9121636     t=      163.2
Qu         68 E=     -382.7404454922 steps=  634 RMS= 0.95477E-03 Markov E=    -381.7068383     t=      165.3
Qu         69 E=     -382.7404172071 steps=  318 RMS= 0.82605E-03 Markov E=    -382.7404455     t=      166.1
Qu         70 E=     -371.5760463597 steps=  596 RMS= 0.96225E-03 Markov E=    -382.7404172     t=      167.9
Qu         71 E=     -378.8651831156 steps=  404 RMS= 0.98047E-03 Markov E=    -382.7404172     t=      169.0
Qu         72 E=     -383.0353902060 steps=  455 RMS= 0.95387E-03 Markov E=    -382.7404172     t=      170.3
Qu         73 E=     -383.0353463152 steps=  398 RMS= 0.97187E-03 Markov E=    -383.0353902     t=      171.3
Qu         74 E=     -380.3306882555 steps=  604 RMS= 0.92470E-03 Markov E=    -383.0353463     t=      173.2
Qu         75 E=     -383.0353736350 steps=  367 RMS= 0.79992E-03 Markov E=    -383.0353463     t=      174.1
Qu         76 E=     -382.6162512503 steps=  509 RMS= 0.67668E-03 Markov E=    -383.0353736     t=      175.7
Qu         77 E=     -381.9535484233 steps=  644 RMS= 0.92426E-03 Markov E=    -382.6162513     t=      177.8
Qu         78 E=     -390.5643484649 steps=  479 RMS= 0.94072E-03 Markov E=    -381.9535484     t=      179.2
Qu         79 E=     -392.5106897970 steps=  703 RMS= 0.96236E-03 Markov E=    -390.5643485     t=      181.6
Qu         80 E=     -392.5106966575 steps=  427 RMS= 0.85835E-03 Markov E=    -392.5106898     t=      182.8
Qu         81 E=     -388.4424258166 steps=  568 RMS= 0.93396E-03 Markov E=    -392.5106967     t=      184.6
Qu         82 E=     -391.3336589257 steps=  390 RMS= 0.98091E-03 Markov E=    -388.4424258     t=      185.7
Qu         83 E=     -383.7777140430 steps=  500 RMS= 0.93809E-03 Markov E=    -391.3336589     t=      187.2
Qu         84 E=     -391.3336475048 steps=  329 RMS= 0.73172E-03 Markov E=    -391.3336589     t=      188.0
Qu         85 E=     -381.3151031642 steps=  882 RMS= 0.93048E-03 Markov E=    -391.3336475     t=      191.2
Qu         86 E=     -391.3336589420 steps=  440 RMS= 0.98545E-03 Markov E=    -391.3336475     t=      192.4
Qu         87 E=     -391.3336275172 steps=  345 RMS= 0.75598E-03 Markov E=    -391.3336589     t=      193.3
Qu         88 E=     -391.3336428362 steps=  340 RMS= 0.80736E-03 Markov E=    -391.3336275     t=      194.2
Qu         89 E=     -393.1644722455 steps=  605 RMS= 0.77957E-03 Markov E=    -391.3336428     t=      196.2
Qu         90 E=     -381.1042479373 steps=  815 RMS= 0.82315E-03 Markov E=    -393.1644722     t=      198.7
Qu         91 E=     -390.3646710237 steps=  505 RMS= 0.82268E-03 Markov E=    -393.1644722     t=      200.2
Qu         92 E=     -378.9128542463 steps=  983 RMS= 0.86365E-03 Markov E=    -393.1644722     t=      203.8
Qu         93 E=     -393.1645023903 steps=  449 RMS= 0.95704E-03 Markov E=    -393.1644722     t=      205.1
WARNING - Quench      94  did not converge
Qu         94 E=   940035.8244096102 steps=10000 RMS=  1.5717     Markov E=    -393.1645024     t=      250.6
Qu         95 E=     -393.1644981533 steps=  481 RMS= 0.94205E-03 Markov E=    -393.1645024     t=      252.0
Qu         96 E=     -393.1644984089 steps=  444 RMS= 0.98705E-03 Markov E=    -393.1644982     t=      253.3
Qu         97 E=     -385.6233213843 steps=  806 RMS= 0.95588E-03 Markov E=    -393.1644984     t=      256.1
Qu         98 E=     -393.1645013110 steps=  414 RMS= 0.81088E-03 Markov E=    -393.1644984     t=      257.2
Qu         99 E=     -368.1952769065 steps=  812 RMS= 0.73753E-03 Markov E=    -393.1645013     t=      260.1
Qu        100 E=     -386.7157485937 steps=  801 RMS= 0.83602E-03 Markov E=    -393.1645013     t=      262.8
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu        101 E=     -393.6900312610 steps=  636 RMS= 0.99684E-03 Markov E=    -393.1645013     t=      264.9
Qu        102 E=     -393.6900668021 steps=  460 RMS= 0.74423E-03 Markov E=    -393.6900313     t=      266.2
Qu        103 E=     -393.6900503446 steps=  431 RMS= 0.78798E-03 Markov E=    -393.6900668     t=      267.4
Qu        104 E=     -372.7281854335 steps=  793 RMS= 0.99415E-03 Markov E=    -393.6900503     t=      270.2
Qu        105 E=     2109.4038777615 steps=  738 RMS= 0.95237E-03 Markov E=    -393.6900503     t=      272.7
Qu        106 E=     -387.2597418852 steps=  524 RMS= 0.93625E-03 Markov E=    -393.6900503     t=      274.3
Qu        107 E=     -393.6900770649 steps=  476 RMS= 0.88857E-03 Markov E=    -393.6900503     t=      275.6
Qu        108 E=     -393.6900780791 steps=  483 RMS= 0.70118E-03 Markov E=    -393.6900771     t=      277.1
Qu        109 E=     -393.6900623519 steps=  403 RMS= 0.88714E-03 Markov E=    -393.6900781     t=      278.2
Qu        110 E=     -393.6900682088 steps=  402 RMS= 0.95590E-03 Markov E=    -393.6900624     t=      279.2
Qu        111 E=     -393.6899925436 steps=  354 RMS= 0.79317E-03 Markov E=    -393.6900682     t=      280.1
Qu        112 E=     -383.5081899195 steps=  591 RMS= 0.83810E-03 Markov E=    -393.6899925     t=      282.0
Qu        113 E=     -393.6900394510 steps=  461 RMS= 0.89953E-03 Markov E=    -393.6899925     t=      283.3
Qu        114 E=     -391.8674252430 steps=  515 RMS= 0.85388E-03 Markov E=    -393.6900395     t=      284.8
Qu        115 E=     -393.6898916974 steps=  426 RMS= 0.98987E-03 Markov E=    -393.6900395     t=      286.0
Qu        116 E=     -384.5781366337 steps=  867 RMS= 0.94403E-03 Markov E=    -393.6898917     t=      289.1
Qu        117 E=     -390.7225181375 steps=  498 RMS= 0.92179E-03 Markov E=    -393.6898917     t=      290.6
Qu        118 E=     -389.4181863122 steps= 1109 RMS= 0.88848E-03 Markov E=    -393.6898917     t=      294.8
Qu        119 E=     -394.8383621517 steps=  437 RMS= 0.81991E-03 Markov E=    -393.6898917     t=      296.1
Qu        120 E=     -394.8383871320 steps=  557 RMS= 0.93712E-03 Markov E=    -394.8383622     t=      297.8
Qu        121 E=     -394.8383863264 steps=  461 RMS= 0.86882E-03 Markov E=    -394.8383871     t=      299.2
Qu        122 E=     -394.8383237636 steps=  365 RMS= 0.81082E-03 Markov E=    -394.8383863     t=      300.1
Qu        123 E=     2784.0858940573 steps=  437 RMS= 0.83339E-03 Markov E=    -394.8383238     t=      301.4
Qu        124 E=     -376.0092021649 steps=  790 RMS= 0.97919E-03 Markov E=    -394.8383238     t=      304.0
Qu        125 E=     -394.8383841511 steps=  718 RMS= 0.97819E-03 Markov E=    -394.8383238     t=      306.4
Qu        126 E=     2977.9248764805 steps=  621 RMS= 0.99857E-03 Markov E=    -394.8383842     t=      308.5
Qu        127 E=     -394.2982619633 steps=  793 RMS= 0.83189E-03 Markov E=    -394.8383842     t=      311.3
Qu        128 E=     -393.9737140452 steps=  446 RMS= 0.99559E-03 Markov E=    -394.2982620     t=      312.6
Qu        129 E=     -393.2615204661 steps=  379 RMS= 0.96321E-03 Markov E=    -393.9737140     t=      313.6
Qu        130 E=     -394.2881931119 steps=  557 RMS= 0.72263E-03 Markov E=    -393.2615205     t=      315.3
Qu        131 E=     -387.4698292292 steps=  629 RMS= 0.95664E-03 Markov E=    -394.2881931     t=      317.3
Qu        132 E=     -391.7041918092 steps=  402 RMS= 0.97684E-03 Markov E=    -394.2881931     t=      318.4
Qu        133 E=     -374.4616909663 steps=  532 RMS= 0.75117E-03 Markov E=    -391.7041918     t=      320.0
Qu        134 E=     -391.7041978107 steps=  361 RMS= 0.86541E-03 Markov E=    -391.7041918     t=      320.9
Qu        135 E=     -385.1680348648 steps=  759 RMS= 0.52389E-03 Markov E=    -391.7041978     t=      323.5
Qu        136 E=     -386.3319914877 steps=  587 RMS= 0.83345E-03 Markov E=    -391.7041978     t=      325.3
Qu        137 E=     -391.7041773676 steps=  456 RMS= 0.77276E-03 Markov E=    -391.7041978     t=      326.6
Qu        138 E=     -388.7527842481 steps=  444 RMS= 0.86464E-03 Markov E=    -391.7041774     t=      327.8
Qu        139 E=     -391.7041984786 steps=  581 RMS= 0.98583E-03 Markov E=    -391.7041774     t=      329.7
Qu        140 E=     -386.6011618118 steps=  582 RMS= 0.96978E-03 Markov E=    -391.7041985     t=      331.5
Qu        141 E=     -379.8294335823 steps=  664 RMS= 0.94124E-03 Markov E=    -391.7041985     t=      333.7
Qu        142 E=     -384.1954911883 steps=  568 RMS= 0.91704E-03 Markov E=    -391.7041985     t=      335.4
Qu        143 E=     -391.7041440842 steps=  486 RMS= 0.93513E-03 Markov E=    -391.7041985     t=      336.9
Qu        144 E=     -389.7631258741 steps=  409 RMS= 0.87328E-03 Markov E=    -391.7041441     t=      338.0
Qu        145 E=     -391.7041865800 steps=  387 RMS= 0.91803E-03 Markov E=    -391.7041441     t=      339.0
Qu        146 E=     -383.3896093395 steps=  672 RMS= 0.99871E-03 Markov E=    -391.7041866     t=      341.3
Qu        147 E=     -391.7041930816 steps=  734 RMS= 0.87550E-03 Markov E=    -391.7041866     t=      343.8
Qu        148 E=     -391.7042002951 steps=  420 RMS= 0.87943E-03 Markov E=    -391.7041931     t=      345.0
Qu        149 E=     -385.5127238967 steps=  817 RMS= 0.66075E-03 Markov E=    -391.7042003     t=      347.7
Qu        150 E=     -385.1680620258 steps=  745 RMS= 0.95799E-03 Markov E=    -391.7042003     t=      350.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   34.7288 Temperature is now:    1.5000
Qu        151 E=     -381.2816826477 steps=  813 RMS= 0.62809E-03 Markov E=    -391.7042003     t=      353.0
Qu        152 E=     -391.9581282053 steps=  355 RMS= 0.94924E-03 Markov E=    -391.7042003     t=      353.9
Qu        153 E=     -391.9581758367 steps=  435 RMS= 0.91114E-03 Markov E=    -391.9581282     t=      355.1
Qu        154 E=     -391.9581797432 steps=  426 RMS= 0.97855E-03 Markov E=    -391.9581758     t=      356.3
Qu        155 E=     -385.3967467764 steps=  720 RMS= 0.92974E-03 Markov E=    -391.9581797     t=      358.7
Qu        156 E=     -389.2508831852 steps=  660 RMS= 0.87432E-03 Markov E=    -391.9581797     t=      360.9
Qu        157 E=     -379.8855102266 steps=  856 RMS= 0.98908E-03 Markov E=    -391.9581797     t=      363.7
Qu        158 E=     -391.9581850807 steps=  557 RMS= 0.92285E-03 Markov E=    -391.9581797     t=      365.5
Qu        159 E=   558726.1059088189 steps= 7852 RMS= 0.97753E-03 Markov E=    -391.9581851     t=      400.6
Qu        160 E=     -392.9560077705 steps=  506 RMS= 0.82274E-03 Markov E=    -391.9581851     t=      402.1
Qu        161 E=     -392.9560004356 steps=  407 RMS= 0.86490E-03 Markov E=    -392.9560078     t=      403.2
Qu        162 E=     -375.8695008727 steps=  835 RMS= 0.77897E-03 Markov E=    -392.9560004     t=      406.2
Qu        163 E=     -392.9560036437 steps=  427 RMS= 0.99749E-03 Markov E=    -392.9560004     t=      407.4
Qu        164 E=     -391.8476421490 steps=  568 RMS= 0.90995E-03 Markov E=    -392.9560036     t=      409.2
Qu        165 E=     -377.6375390391 steps=  796 RMS= 0.66511E-03 Markov E=    -391.8476421     t=      411.8
Qu        166 E=     -388.2460295237 steps=  875 RMS= 0.81162E-03 Markov E=    -391.8476421     t=      414.9
Qu        167 E=     -380.3482142159 steps=  675 RMS= 0.95136E-03 Markov E=    -388.2460295     t=      417.1
Qu        168 E=     -383.6356890491 steps=  499 RMS= 0.99993E-03 Markov E=    -388.2460295     t=      418.6
Qu        169 E=     -388.2460213051 steps=  409 RMS= 0.87183E-03 Markov E=    -388.2460295     t=      419.7
Qu        170 E=     -389.6447309551 steps=  450 RMS= 0.95916E-03 Markov E=    -388.2460213     t=      421.0
Qu        171 E=     -389.6105307949 steps=  507 RMS= 0.89160E-03 Markov E=    -389.6447310     t=      422.5
Qu        172 E=     -387.2211929642 steps=  642 RMS= 0.95428E-03 Markov E=    -389.6105308     t=      424.6
Qu        173 E=     -390.9234721799 steps=  669 RMS= 0.81816E-03 Markov E=    -389.6105308     t=      426.8
Qu        174 E=     2108.9867397115 steps=  951 RMS= 0.65955E-03 Markov E=    -390.9234722     t=      430.3
Qu        175 E=     -385.9407880518 steps=  926 RMS= 0.57058E-03 Markov E=    -390.9234722     t=      433.6
Qu        176 E=     -390.9234408669 steps=  453 RMS= 0.95470E-03 Markov E=    -390.9234722     t=      434.9
Qu        177 E=     -379.6806897646 steps=  618 RMS= 0.95125E-03 Markov E=    -390.9234409     t=      436.9
Qu        178 E=     -375.6181526186 steps=  680 RMS= 0.93690E-03 Markov E=    -390.9234409     t=      439.2
Qu        179 E=     -378.8828219651 steps= 1063 RMS= 0.97540E-03 Markov E=    -390.9234409     t=      443.0
Qu        180 E=     -381.8488423145 steps=  969 RMS= 0.57450E-03 Markov E=    -390.9234409     t=      446.4
Qu        181 E=     -390.9234412892 steps=  334 RMS= 0.92781E-03 Markov E=    -390.9234409     t=      447.2
Qu        182 E=     -377.2723694458 steps=  832 RMS= 0.89065E-03 Markov E=    -390.9234413     t=      450.1
Qu        183 E=     -382.3223646001 steps= 1050 RMS= 0.81221E-03 Markov E=    -390.9234413     t=      453.9
Qu        184 E=     -390.9234574168 steps=  626 RMS= 0.63544E-03 Markov E=    -390.9234413     t=      456.0
Qu        185 E=     -382.6463821903 steps=  648 RMS= 0.84066E-03 Markov E=    -390.9234574     t=      458.1
Qu        186 E=     -383.2767510420 steps=  458 RMS= 0.89783E-03 Markov E=    -390.9234574     t=      459.4
Qu        187 E=     -384.8873382099 steps=  463 RMS= 0.78339E-03 Markov E=    -390.9234574     t=      460.7
Qu        188 E=     -387.3836462488 steps=  427 RMS= 0.93121E-03 Markov E=    -390.9234574     t=      461.9
Qu        189 E=     -387.1695859674 steps=  416 RMS= 0.77554E-03 Markov E=    -390.9234574     t=      463.0
Qu        190 E=     -387.3836294726 steps=  863 RMS= 0.83147E-03 Markov E=    -390.9234574     t=      466.1
Qu        191 E=     -390.9171448192 steps=  713 RMS= 0.97659E-03 Markov E=    -390.9234574     t=      468.5
Qu        192 E=     -375.2787752181 steps=  936 RMS= 0.88632E-03 Markov E=    -390.9171448     t=      471.9
Qu        193 E=     -375.1924246331 steps=  980 RMS= 0.98046E-03 Markov E=    -390.9171448     t=      475.2
Qu        194 E=     -386.1503013969 steps=  659 RMS= 0.95301E-03 Markov E=    -390.9171448     t=      477.4
Qu        195 E=     -384.3263905047 steps=  664 RMS= 0.89010E-03 Markov E=    -390.9171448     t=      479.6
Qu        196 E=     -383.0569109638 steps=  585 RMS= 0.88028E-03 Markov E=    -390.9171448     t=      481.4
Qu        197 E=     -385.9956082816 steps=  795 RMS= 0.90222E-03 Markov E=    -390.9171448     t=      484.2
Qu        198 E=     -390.3459841219 steps=  639 RMS= 0.78265E-03 Markov E=    -390.9171448     t=      486.4
Qu        199 E=     -381.2908523574 steps=  531 RMS= 0.70206E-03 Markov E=    -390.3459841     t=      487.9
Qu        200 E=     -390.3459839722 steps=  446 RMS= 0.96774E-03 Markov E=    -390.3459841     t=      489.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu        201 E=     -389.9850970505 steps=  686 RMS= 0.91938E-03 Markov E=    -390.3459840     t=      491.6
Qu        202 E=     -376.4361598354 steps=  902 RMS= 0.99269E-03 Markov E=    -389.9850971     t=      494.9
Qu        203 E=     -390.5369155073 steps=  495 RMS= 0.76398E-03 Markov E=    -389.9850971     t=      496.4
Qu        204 E=     -385.7593170895 steps= 1006 RMS= 0.93038E-03 Markov E=    -390.5369155     t=      500.1
Qu        205 E=     -379.5248607893 steps=  591 RMS= 0.88400E-03 Markov E=    -390.5369155     t=      501.9
Qu        206 E=     -376.0716197531 steps= 1017 RMS= 0.85282E-03 Markov E=    -390.5369155     t=      505.5
Qu        207 E=     -375.4579214856 steps=  728 RMS= 0.84098E-03 Markov E=    -390.5369155     t=      508.0
Qu        208 E=     -376.3884073505 steps=  905 RMS= 0.88815E-03 Markov E=    -390.5369155     t=      511.1
Qu        209 E=     -390.5368801467 steps=  451 RMS= 0.98576E-03 Markov E=    -390.5369155     t=      512.4
Qu        210 E=     -392.2766496807 steps= 1100 RMS= 0.85925E-03 Markov E=    -390.5368801     t=      516.6
Qu        211 E=     -392.2765711188 steps=  437 RMS= 0.97574E-03 Markov E=    -392.2766497     t=      517.8
Qu        212 E=     -385.6234973202 steps=  983 RMS= 0.79204E-03 Markov E=    -392.2765711     t=      521.5
Qu        213 E=     -387.3954664204 steps=  413 RMS= 0.90529E-03 Markov E=    -392.2765711     t=      522.6
Qu        214 E=     -380.7251000139 steps=  763 RMS= 0.87102E-03 Markov E=    -392.2765711     t=      525.1
Qu        215 E=     -389.0110371892 steps=  669 RMS= 0.79752E-03 Markov E=    -392.2765711     t=      527.4
Qu        216 E=     -375.7881588220 steps=  657 RMS= 0.97553E-03 Markov E=    -392.2765711     t=      529.5
Qu        217 E=     -369.5840035366 steps=  873 RMS= 0.70139E-03 Markov E=    -392.2765711     t=      532.5
Qu        218 E=     -364.5455569584 steps= 1192 RMS= 0.96501E-03 Markov E=    -392.2765711     t=      537.0
Qu        219 E=     -377.7933804528 steps= 1128 RMS= 0.53934E-03 Markov E=    -392.2765711     t=      541.2
Qu        220 E=     -393.4600475870 steps= 1208 RMS= 0.86553E-03 Markov E=    -392.2765711     t=      545.7
Qu        221 E=     -393.4600413758 steps=  308 RMS= 0.85719E-03 Markov E=    -393.4600476     t=      546.5
Qu        222 E=     -381.7815711442 steps=  631 RMS= 0.92350E-03 Markov E=    -393.4600414     t=      548.5
Qu        223 E=     -379.5864645281 steps=  759 RMS= 0.73761E-03 Markov E=    -393.4600414     t=      551.1
Qu        224 E=     -395.1280279691 steps=  419 RMS= 0.94370E-03 Markov E=    -393.4600414     t=      552.3
Qu        225 E=     -388.2831161762 steps=  394 RMS= 0.90705E-03 Markov E=    -395.1280280     t=      553.3
Qu        226 E=     -378.6897034330 steps=  720 RMS= 0.80704E-03 Markov E=    -395.1280280     t=      555.7
Qu        227 E=     -379.7277064105 steps=  932 RMS= 0.62587E-03 Markov E=    -395.1280280     t=      559.0
Qu        228 E=     -395.1280598307 steps=  925 RMS= 0.93900E-03 Markov E=    -395.1280280     t=      562.3
Qu        229 E=     -381.4769550129 steps=  330 RMS= 0.93378E-03 Markov E=    -395.1280598     t=      563.1
Qu        230 E=     -380.6300673738 steps=  472 RMS= 0.99900E-03 Markov E=    -395.1280598     t=      564.5
Qu        231 E=     -389.1299503323 steps=  386 RMS= 0.68491E-03 Markov E=    -395.1280598     t=      565.5
Qu        232 E=     -374.3799422499 steps=  862 RMS= 0.81515E-03 Markov E=    -395.1280598     t=      568.7
Qu        233 E=     -375.8371661736 steps=  698 RMS= 0.86943E-03 Markov E=    -395.1280598     t=      571.0
Qu        234 E=     -394.4088716718 steps=  470 RMS= 0.84304E-03 Markov E=    -395.1280598     t=      572.4
Qu        235 E=     -384.7787679719 steps=  698 RMS= 0.89568E-03 Markov E=    -394.4088717     t=      574.8
Qu        236 E=     -376.1636329322 steps=  775 RMS= 0.85096E-03 Markov E=    -394.4088717     t=      577.5
Qu        237 E=     -381.4450794491 steps=  697 RMS= 0.93468E-03 Markov E=    -394.4088717     t=      579.8
Qu        238 E=     -394.4088616913 steps=  284 RMS= 0.97730E-03 Markov E=    -394.4088717     t=      580.5
Qu        239 E=     -382.8008599791 steps=  707 RMS= 0.90380E-03 Markov E=    -394.4088617     t=      582.9
Qu        240 E=     -375.1939585636 steps=  706 RMS= 0.99316E-03 Markov E=    -394.4088617     t=      585.2
Qu        241 E=     -394.4088709663 steps=  485 RMS= 0.90708E-03 Markov E=    -394.4088617     t=      586.7
Qu        242 E=     -376.5608218964 steps=  794 RMS= 0.96462E-03 Markov E=    -394.4088710     t=      589.5
Qu        243 E=     -394.4088647147 steps=  340 RMS= 0.96440E-03 Markov E=    -394.4088710     t=      590.4
Qu        244 E=     -376.5678912046 steps=  579 RMS= 0.90045E-03 Markov E=    -394.4088647     t=      592.2
Qu        245 E=     -381.1710299168 steps=  815 RMS= 0.61464E-03 Markov E=    -394.4088647     t=      595.1
Qu        246 E=     -380.7401976076 steps=  548 RMS= 0.94377E-03 Markov E=    -394.4088647     t=      596.8
Qu        247 E=     -366.4072092515 steps=  739 RMS= 0.94183E-03 Markov E=    -394.4088647     t=      599.3
Qu        248 E=     -376.6270608708 steps=  803 RMS= 0.90794E-03 Markov E=    -394.4088647     t=      602.1
Qu        249 E=     -384.3414828639 steps=  500 RMS= 0.95173E-03 Markov E=    -394.4088647     t=      603.6
Qu        250 E=     -385.2361265742 steps=  560 RMS= 0.95871E-03 Markov E=    -394.4088647     t=      605.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7288 Temperature is now:    1.5000
Qu        251 E=     -394.5661975298 steps=  356 RMS= 0.86292E-03 Markov E=    -394.4088647     t=      606.4
Qu        252 E=     -387.8214123447 steps=  640 RMS= 0.98993E-03 Markov E=    -394.5661975     t=      608.5
Qu        253 E=     -387.6047848466 steps=  556 RMS= 0.97057E-03 Markov E=    -394.5661975     t=      610.3
Qu        254 E=     -369.9695223556 steps=  714 RMS= 0.99531E-03 Markov E=    -394.5661975     t=      612.6
Qu        255 E=     -381.3903988875 steps=  752 RMS= 0.90980E-03 Markov E=    -394.5661975     t=      615.2
Qu        256 E=     -386.9006771566 steps=  768 RMS= 0.99141E-03 Markov E=    -394.5661975     t=      617.7
Qu        257 E=     -394.5661964625 steps=  298 RMS= 0.95024E-03 Markov E=    -394.5661975     t=      618.5
Qu        258 E=     -389.5099746463 steps=  400 RMS= 0.81781E-03 Markov E=    -394.5661965     t=      619.5
Qu        259 E=     -394.5661888515 steps=  326 RMS= 0.89871E-03 Markov E=    -394.5661965     t=      620.3
Qu        260 E=     -390.3823605362 steps=  354 RMS= 0.85856E-03 Markov E=    -394.5661889     t=      621.2
Qu        261 E=     -390.0499341842 steps=  593 RMS= 0.96520E-03 Markov E=    -394.5661889     t=      623.2
Qu        262 E=     -388.2375621079 steps=  500 RMS= 0.94962E-03 Markov E=    -394.5661889     t=      624.6
Qu        263 E=     -380.5881009765 steps=  782 RMS= 0.84077E-03 Markov E=    -394.5661889     t=      627.3
Qu        264 E=     -388.7718103870 steps=  461 RMS= 0.97612E-03 Markov E=    -394.5661889     t=      628.6
Qu        265 E=     -387.2202225951 steps=  637 RMS= 0.91254E-03 Markov E=    -388.7718104     t=      630.7
Qu        266 E=     -386.0842058434 steps=  401 RMS= 0.96668E-03 Markov E=    -388.7718104     t=      631.8
Qu        267 E=     -389.5099780717 steps=  480 RMS= 0.94950E-03 Markov E=    -388.7718104     t=      633.2
Qu        268 E=     -380.0329904004 steps=  633 RMS= 0.91600E-03 Markov E=    -389.5099781     t=      635.2
Qu        269 E=     -370.1425641686 steps=  995 RMS= 0.48952E-03 Markov E=    -389.5099781     t=      638.8
Qu        270 E=     -381.3097150304 steps=  734 RMS= 0.98177E-03 Markov E=    -389.5099781     t=      641.3
Qu        271 E=     -388.7718144042 steps=  753 RMS= 0.90155E-03 Markov E=    -389.5099781     t=      643.9
Qu        272 E=     -388.7718108364 steps=  380 RMS= 0.94365E-03 Markov E=    -388.7718144     t=      644.9
Qu        273 E=     -380.6605495791 steps=  528 RMS= 0.82125E-03 Markov E=    -388.7718108     t=      646.6
Qu        274 E=     -370.3359816405 steps=  717 RMS= 0.86198E-03 Markov E=    -388.7718108     t=      648.9
Qu        275 E=     -389.5099671036 steps=  646 RMS= 0.96112E-03 Markov E=    -388.7718108     t=      651.1
Qu        276 E=     -384.0070346035 steps=  568 RMS= 0.80503E-03 Markov E=    -389.5099671     t=      652.9
Qu        277 E=     -389.5099748906 steps=  448 RMS= 0.85822E-03 Markov E=    -389.5099671     t=      654.2
Qu        278 E=     -389.5099500801 steps=  449 RMS= 0.99231E-03 Markov E=    -389.5099749     t=      655.5
Qu        279 E=     -374.6918322732 steps=  840 RMS= 0.76365E-03 Markov E=    -389.5099501     t=      658.5
Qu        280 E=     -395.3969553917 steps=  464 RMS= 0.88226E-03 Markov E=    -389.5099501     t=      659.9
Qu        281 E=     -381.1961374086 steps=  675 RMS= 0.84309E-03 Markov E=    -395.3969554     t=      662.1
Qu        282 E=     -376.6581118848 steps=  611 RMS= 0.70828E-03 Markov E=    -395.3969554     t=      664.1
Qu        283 E=     -395.3969794650 steps=  399 RMS= 0.92022E-03 Markov E=    -395.3969554     t=      665.2
Qu        284 E=     -381.2661341400 steps=  682 RMS= 0.93290E-03 Markov E=    -395.3969795     t=      667.4
Qu        285 E=     -391.8955975178 steps=  351 RMS= 0.98846E-03 Markov E=    -395.3969795     t=      668.3
Qu        286 E=     -395.8825515656 steps=  339 RMS= 0.87807E-03 Markov E=    -395.3969795     t=      669.2
Qu        287 E=     -395.8825484108 steps=  362 RMS= 0.91654E-03 Markov E=    -395.8825516     t=      670.1
Qu        288 E=     -395.8825448776 steps=  419 RMS= 0.96479E-03 Markov E=    -395.8825484     t=      671.3
Qu        289 E=     -379.6364244722 steps=  438 RMS= 0.89786E-03 Markov E=    -395.8825449     t=      672.5
Qu        290 E=     -395.8825442151 steps=  498 RMS= 0.97848E-03 Markov E=    -395.8825449     t=      674.0
Qu        291 E=     -383.9602681554 steps=  759 RMS= 0.85101E-03 Markov E=    -395.8825442     t=      676.5
Qu        292 E=     -395.8825503369 steps=  396 RMS= 0.84457E-03 Markov E=    -395.8825442     t=      677.6
Qu        293 E=     -395.8825459734 steps=  325 RMS= 0.76902E-03 Markov E=    -395.8825503     t=      678.4
Qu        294 E=     -395.8825382795 steps=  295 RMS= 0.98208E-03 Markov E=    -395.8825460     t=      679.1
Qu        295 E=     -380.8783625706 steps=  664 RMS= 0.73273E-03 Markov E=    -395.8825383     t=      681.3
Qu        296 E=     -389.0669461535 steps=  370 RMS= 0.97687E-03 Markov E=    -395.8825383     t=      682.2
Qu        297 E=     -376.0303264922 steps=  445 RMS= 0.88726E-03 Markov E=    -395.8825383     t=      683.5
Qu        298 E=     -378.0492440600 steps=  949 RMS= 0.63802E-03 Markov E=    -395.8825383     t=      686.9
Qu        299 E=     -385.3882607505 steps=  530 RMS= 0.94721E-03 Markov E=    -395.8825383     t=      688.5
Qu        300 E=     -374.6605364738 steps=  780 RMS= 0.90150E-03 Markov E=    -395.8825383     t=      691.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu        301 E=     -395.8825491642 steps=  775 RMS= 0.96345E-03 Markov E=    -395.8825383     t=      693.8
Qu        302 E=     -385.0542182741 steps=  381 RMS= 0.88776E-03 Markov E=    -395.8825492     t=      694.8
Qu        303 E=     -375.5571921450 steps=  939 RMS= 0.87430E-03 Markov E=    -395.8825492     t=      698.1
Qu        304 E=     -395.8825433349 steps=  344 RMS= 0.94139E-03 Markov E=    -395.8825492     t=      699.0
Qu        305 E=     -388.7554896134 steps=  350 RMS= 0.93164E-03 Markov E=    -395.8825433     t=      699.8
Qu        306 E=     -378.7297984734 steps=  336 RMS= 0.82214E-03 Markov E=    -395.8825433     t=      700.7
Qu        307 E=     -389.0669531041 steps=  451 RMS= 0.96162E-03 Markov E=    -395.8825433     t=      702.0
Qu        308 E=     -395.8825341856 steps=  415 RMS= 0.72604E-03 Markov E=    -395.8825433     t=      703.1
Qu        309 E=     -391.4932908019 steps=  460 RMS= 0.85579E-03 Markov E=    -395.8825342     t=      704.4
Qu        310 E=     -376.2206250409 steps=  744 RMS= 0.98145E-03 Markov E=    -395.8825342     t=      706.9
Qu        311 E=     -395.8825120605 steps=  288 RMS= 0.95515E-03 Markov E=    -395.8825342     t=      707.6
Qu        312 E=     -374.2168305809 steps=  608 RMS= 0.88839E-03 Markov E=    -395.8825121     t=      709.6
Qu        313 E=     -370.9610773805 steps=  504 RMS= 0.78006E-03 Markov E=    -395.8825121     t=      711.1
Qu        314 E=     -395.8825483472 steps=  511 RMS= 0.88785E-03 Markov E=    -395.8825121     t=      712.6
Qu        315 E=     -385.8446462019 steps=  446 RMS= 0.58928E-03 Markov E=    -395.8825483     t=      713.9
Qu        316 E=     -388.7554968692 steps=  695 RMS= 0.92678E-03 Markov E=    -395.8825483     t=      716.2
Qu        317 E=     -380.6385259288 steps=  628 RMS= 0.87139E-03 Markov E=    -395.8825483     t=      718.3
Qu        318 E=     -389.4264199360 steps=  364 RMS= 0.93527E-03 Markov E=    -395.8825483     t=      719.2
Qu        319 E=     -388.5991064467 steps=  432 RMS= 0.84261E-03 Markov E=    -395.8825483     t=      720.4
Qu        320 E=     -377.9140596301 steps=  352 RMS= 0.88981E-03 Markov E=    -395.8825483     t=      721.3
Qu        321 E=     -385.1117044103 steps=  505 RMS= 0.74772E-03 Markov E=    -395.8825483     t=      722.8
Qu        322 E=     -388.7718135477 steps=  523 RMS= 0.59613E-03 Markov E=    -395.8825483     t=      724.4
Qu        323 E=     -388.7554832280 steps=  321 RMS= 0.69921E-03 Markov E=    -395.8825483     t=      725.2
Qu        324 E=     -381.0854322666 steps=  796 RMS= 0.64295E-03 Markov E=    -395.8825483     t=      727.9
Qu        325 E=     -383.4015035913 steps=  415 RMS= 0.80959E-03 Markov E=    -395.8825483     t=      729.0
Qu        326 E=     -366.8811811654 steps=  720 RMS= 0.87103E-03 Markov E=    -395.8825483     t=      731.3
Qu        327 E=     -384.8679148053 steps=  510 RMS= 0.97073E-03 Markov E=    -395.8825483     t=      732.8
Qu        328 E=     2136.2861607844 steps=  818 RMS= 0.64980E-03 Markov E=    -395.8825483     t=      735.8
Qu        329 E=     -378.7377095905 steps=  795 RMS= 0.83606E-03 Markov E=    -395.8825483     t=      738.5
Qu        330 E=     -390.5365703703 steps=  416 RMS= 0.85828E-03 Markov E=    -395.8825483     t=      739.6
Qu        331 E=     -384.2025372053 steps=  475 RMS= 0.73022E-03 Markov E=    -395.8825483     t=      741.0
Qu        332 E=     -368.0123407244 steps=  781 RMS= 0.68092E-03 Markov E=    -395.8825483     t=      743.5
Qu        333 E=     -387.4412931516 steps=  415 RMS= 0.86133E-03 Markov E=    -395.8825483     t=      744.6
Qu        334 E=     -388.1725505543 steps=  710 RMS= 0.91891E-03 Markov E=    -395.8825483     t=      746.9
Qu        335 E=     -379.7577092171 steps=  677 RMS= 0.98110E-03 Markov E=    -395.8825483     t=      749.2
Qu        336 E=     -391.9742491853 steps=  409 RMS= 0.71840E-03 Markov E=    -395.8825483     t=      750.3
Qu        337 E=     -385.0398722363 steps=  526 RMS= 0.85156E-03 Markov E=    -395.8825483     t=      751.9
Qu        338 E=     -379.9322036207 steps=  899 RMS= 0.93088E-03 Markov E=    -395.8825483     t=      755.0
Qu        339 E=     -386.5615911526 steps=  547 RMS= 0.85139E-03 Markov E=    -395.8825483     t=      756.7
Qu        340 E=     -395.3969793065 steps=  430 RMS= 0.88071E-03 Markov E=    -395.8825483     t=      757.9
Qu        341 E=     -380.4570304098 steps=  668 RMS= 0.92937E-03 Markov E=    -395.3969793     t=      760.1
Qu        342 E=     -381.4220134070 steps=  648 RMS= 0.98104E-03 Markov E=    -395.3969793     t=      762.2
Qu        343 E=     -374.1842766303 steps= 1132 RMS= 0.63761E-03 Markov E=    -395.3969793     t=      766.4
Qu        344 E=     -395.3969931160 steps=  358 RMS= 0.99458E-03 Markov E=    -395.3969793     t=      767.3
Qu        345 E=   148748.7280192278 steps= 4258 RMS= 0.84107E-03 Markov E=    -395.3969931     t=      785.8
Qu        346 E=     -366.3644247325 steps=  694 RMS= 0.84896E-03 Markov E=    -395.3969931     t=      788.1
Qu        347 E=     -380.4715121528 steps=  647 RMS= 0.83297E-03 Markov E=    -395.3969931     t=      790.3
Qu        348 E=     -395.8825491649 steps=  338 RMS= 0.96921E-03 Markov E=    -395.3969931     t=      791.2
Qu        349 E=     -382.7026135626 steps=  838 RMS= 0.91213E-03 Markov E=    -395.8825492     t=      794.1
Qu        350 E=     -395.8825476059 steps=  338 RMS= 0.98973E-03 Markov E=    -395.8825492     t=      794.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7288 Temperature is now:    1.5000
Qu        351 E=     -395.8825568196 steps=  385 RMS= 0.80235E-03 Markov E=    -395.8825476     t=      795.9
Qu        352 E=     -384.7038284528 steps=  656 RMS= 0.83453E-03 Markov E=    -395.8825568     t=      798.1
Qu        353 E=     -391.0094397634 steps=  593 RMS= 0.96901E-03 Markov E=    -395.8825568     t=      800.0
Qu        354 E=     -366.4847213549 steps=  845 RMS= 0.89791E-03 Markov E=    -395.8825568     t=      802.7
Qu        355 E=     -384.1021542847 steps=  636 RMS= 0.73136E-03 Markov E=    -395.8825568     t=      804.8
Qu        356 E=     -387.2087915975 steps=  504 RMS= 0.98482E-03 Markov E=    -395.8825568     t=      806.2
Qu        357 E=     -395.8825336360 steps=  279 RMS= 0.80455E-03 Markov E=    -395.8825568     t=      806.9
Qu        358 E=     -376.4508210560 steps=  716 RMS= 0.97395E-03 Markov E=    -395.8825336     t=      809.2
Qu        359 E=     -388.9083875627 steps=  363 RMS= 0.62226E-03 Markov E=    -395.8825336     t=      810.2
Qu        360 E=     -373.1390646500 steps= 1128 RMS= 0.71233E-03 Markov E=    -395.8825336     t=      814.1
Qu        361 E=     -383.8859915366 steps=  544 RMS= 0.97288E-03 Markov E=    -395.8825336     t=      815.8
Qu        362 E=     -373.2821190701 steps=  837 RMS= 0.86385E-03 Markov E=    -395.8825336     t=      818.7
Qu        363 E=     -385.8446417482 steps=  482 RMS= 0.99771E-03 Markov E=    -395.8825336     t=      820.1
Qu        364 E=     -395.8825491732 steps=  534 RMS= 0.97302E-03 Markov E=    -395.8825336     t=      821.8
Qu        365 E=     -377.3062763683 steps=  500 RMS= 0.87207E-03 Markov E=    -395.8825492     t=      823.2
Qu        366 E=     -395.8825389946 steps=  384 RMS= 0.97500E-03 Markov E=    -395.8825492     t=      824.2
Qu        367 E=     -386.9169422619 steps=  975 RMS= 0.84614E-03 Markov E=    -395.8825390     t=      827.8
Qu        368 E=     -380.4903714685 steps=  474 RMS= 0.86512E-03 Markov E=    -395.8825390     t=      829.2
Qu        369 E=     -395.3969572893 steps=  381 RMS= 0.95839E-03 Markov E=    -395.8825390     t=      830.2
Qu        370 E=     -379.0247357967 steps=  994 RMS= 0.79443E-03 Markov E=    -395.3969573     t=      833.8
Qu        371 E=     -376.1710540387 steps=  886 RMS= 0.99084E-03 Markov E=    -395.3969573     t=      836.9
Qu        372 E=     -384.6945257544 steps=  424 RMS= 0.83438E-03 Markov E=    -395.3969573     t=      838.1
Qu        373 E=     -395.3969856885 steps=  390 RMS= 0.89277E-03 Markov E=    -395.3969573     t=      839.1
Qu        374 E=     -388.1075319108 steps=  353 RMS= 0.70168E-03 Markov E=    -395.3969857     t=      840.0
Qu        375 E=     -395.3969871712 steps=  427 RMS= 0.88350E-03 Markov E=    -395.3969857     t=      841.2
Qu        376 E=     -389.5099708783 steps=  656 RMS= 0.83334E-03 Markov E=    -395.3969872     t=      843.4
Qu        377 E=     -379.3421936056 steps=  622 RMS= 0.74932E-03 Markov E=    -395.3969872     t=      845.4
Qu        378 E=     -382.9271510505 steps=  585 RMS= 0.92044E-03 Markov E=    -395.3969872     t=      847.2
Qu        379 E=     -395.8825340362 steps=  370 RMS= 0.84421E-03 Markov E=    -395.3969872     t=      848.2
Qu        380 E=     -382.2796461732 steps=  670 RMS= 0.95856E-03 Markov E=    -395.8825340     t=      850.4
Qu        381 E=     -381.3781702417 steps=  903 RMS= 0.94086E-03 Markov E=    -395.8825340     t=      853.7
Qu        382 E=     -382.0562298712 steps=  598 RMS= 0.70161E-03 Markov E=    -395.8825340     t=      855.7
Qu        383 E=     -383.6407843900 steps=  367 RMS= 0.95708E-03 Markov E=    -395.8825340     t=      856.6
Qu        384 E=     -385.8446102996 steps=  535 RMS= 0.97532E-03 Markov E=    -395.8825340     t=      858.3
Qu        385 E=     -395.8825370893 steps=  310 RMS= 0.84497E-03 Markov E=    -395.8825340     t=      859.0
Qu        386 E=     -392.5336337471 steps=  471 RMS= 0.77146E-03 Markov E=    -395.8825371     t=      860.4
Qu        387 E=     -395.3969867814 steps=  317 RMS= 0.85377E-03 Markov E=    -392.5336337     t=      861.2
Qu        388 E=     -394.5662078232 steps=  468 RMS= 0.89741E-03 Markov E=    -395.3969868     t=      862.5
Qu        389 E=     -394.5661856664 steps=  476 RMS= 0.99591E-03 Markov E=    -394.5662078     t=      864.0
Qu        390 E=     -378.7377215484 steps=  814 RMS= 0.88449E-03 Markov E=    -394.5661857     t=      866.7
Qu        391 E=     -382.3709275508 steps= 1015 RMS= 0.64613E-03 Markov E=    -394.5661857     t=      870.3
Qu        392 E=     -383.6796143996 steps=  784 RMS= 0.76512E-03 Markov E=    -394.5661857     t=      873.0
Qu        393 E=     -394.5661990807 steps=  309 RMS= 0.80100E-03 Markov E=    -394.5661857     t=      873.8
Qu        394 E=     -392.0434038794 steps=  468 RMS= 0.96980E-03 Markov E=    -394.5661991     t=      875.1
Qu        395 E=     -386.9863706299 steps=  474 RMS= 0.82997E-03 Markov E=    -394.5661991     t=      876.5
Qu        396 E=     -388.0409841495 steps=  650 RMS= 0.72790E-03 Markov E=    -394.5661991     t=      878.6
Qu        397 E=     -377.0565662746 steps=  704 RMS= 0.99081E-03 Markov E=    -394.5661991     t=      880.9
Qu        398 E=     -389.5099794146 steps=  514 RMS= 0.97592E-03 Markov E=    -394.5661991     t=      882.4
Qu        399 E=     -380.5639089662 steps=  914 RMS= 0.58768E-03 Markov E=    -394.5661991     t=      885.6
Qu        400 E=     -395.8825560707 steps=  515 RMS= 0.74280E-03 Markov E=    -394.5661991     t=      887.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu        401 E=     -381.7755216890 steps=  439 RMS= 0.85534E-03 Markov E=    -395.8825561     t=      888.4
Qu        402 E=     -395.3969988069 steps=  377 RMS= 0.91806E-03 Markov E=    -395.8825561     t=      889.4
Qu        403 E=     -388.7554848771 steps=  362 RMS= 0.95065E-03 Markov E=    -395.3969988     t=      890.4
Qu        404 E=     -395.3969621193 steps=  313 RMS= 0.79146E-03 Markov E=    -395.3969988     t=      891.1
Qu        405 E=     -385.9551741152 steps=  563 RMS= 0.83832E-03 Markov E=    -395.3969621     t=      892.9
Qu        406 E=     -381.9418082195 steps=  506 RMS= 0.90410E-03 Markov E=    -395.3969621     t=      894.4
Qu        407 E=     -384.8494289603 steps=  449 RMS= 0.90325E-03 Markov E=    -395.3969621     t=      895.7
Qu        408 E=     -395.3969792320 steps=  331 RMS= 0.84423E-03 Markov E=    -395.3969621     t=      896.5
Qu        409 E=     -395.3969849444 steps=  308 RMS= 0.87699E-03 Markov E=    -395.3969792     t=      897.2
Qu        410 E=     -395.3969885577 steps=  308 RMS= 0.83583E-03 Markov E=    -395.3969849     t=      898.0
Qu        411 E=     -386.0563006092 steps=  966 RMS= 0.47555E-03 Markov E=    -395.3969886     t=      901.5
Qu        412 E=     -370.3176368285 steps=  734 RMS= 0.69012E-03 Markov E=    -395.3969886     t=      904.3
Qu        413 E=     -395.3969902575 steps=  317 RMS= 0.95909E-03 Markov E=    -395.3969886     t=      905.2
Qu        414 E=     -383.5368729967 steps=  532 RMS= 0.90435E-03 Markov E=    -395.3969903     t=      907.0
Qu        415 E=     -395.3970022960 steps=  428 RMS= 0.98110E-03 Markov E=    -395.3969903     t=      908.3
Qu        416 E=     -388.7554718628 steps=  441 RMS= 0.83232E-03 Markov E=    -395.3970023     t=      909.7
Qu        417 E=     -392.5336254171 steps=  457 RMS= 0.55415E-03 Markov E=    -395.3970023     t=      911.1
Qu        418 E=     -384.8493895801 steps=  411 RMS= 0.97360E-03 Markov E=    -395.3970023     t=      912.4
Qu        419 E=     -383.6795972030 steps=  636 RMS= 0.87342E-03 Markov E=    -395.3970023     t=      914.8
Qu        420 E=     -395.3969987167 steps=  474 RMS= 0.72997E-03 Markov E=    -395.3970023     t=      916.4
Qu        421 E=     -389.8167866306 steps=  531 RMS= 0.99842E-03 Markov E=    -395.3969987     t=      918.2
Qu        422 E=     -378.2734470267 steps=  849 RMS= 0.86427E-03 Markov E=    -395.3969987     t=      921.7
Qu        423 E=     -388.7554733197 steps=  307 RMS= 0.98854E-03 Markov E=    -395.3969987     t=      922.5
Qu        424 E=     -388.4823026602 steps=  432 RMS= 0.86618E-03 Markov E=    -395.3969987     t=      923.8
Qu        425 E=     -394.1226041437 steps=  295 RMS= 0.83092E-03 Markov E=    -395.3969987     t=      924.6
Qu        426 E=     -378.0033669827 steps=  581 RMS= 0.77549E-03 Markov E=    -395.3969987     t=      926.7
Qu        427 E=     -376.4507858419 steps=  749 RMS= 0.88171E-03 Markov E=    -395.3969987     t=      929.7
Qu        428 E=     -395.3969805110 steps=  345 RMS= 0.86983E-03 Markov E=    -395.3969987     t=      930.6
Qu        429 E=     -387.0117373423 steps=  580 RMS= 0.65032E-03 Markov E=    -395.3969805     t=      932.7
Qu        430 E=     -378.2637154198 steps=  970 RMS= 0.83408E-03 Markov E=    -395.3969805     t=      936.8
Qu        431 E=     -379.3430449908 steps=  842 RMS= 0.87773E-03 Markov E=    -395.3969805     t=      940.3
Qu        432 E=     -388.3215129585 steps=  586 RMS= 0.80467E-03 Markov E=    -395.3969805     t=      942.5
Qu        433 E=     -385.8183966654 steps=  749 RMS= 0.88528E-03 Markov E=    -395.3969805     t=      945.5
Qu        434 E=     -380.1589022943 steps=  696 RMS= 0.97472E-03 Markov E=    -395.3969805     t=      948.3
Qu        435 E=     -376.1715336042 steps=  846 RMS= 0.81086E-03 Markov E=    -395.3969805     t=      951.7
Qu        436 E=     -386.4628484424 steps= 1055 RMS= 0.79664E-03 Markov E=    -395.3969805     t=      956.4
Qu        437 E=     -387.6207038632 steps=  439 RMS= 0.98623E-03 Markov E=    -395.3969805     t=      957.7
Qu        438 E=     -389.4288140109 steps=  553 RMS= 0.98675E-03 Markov E=    -395.3969805     t=      959.7
Qu        439 E=     -395.3969904801 steps=  410 RMS= 0.96832E-03 Markov E=    -395.3969805     t=      960.9
Qu        440 E=     -384.4324456854 steps=  766 RMS= 0.74538E-03 Markov E=    -395.3969905     t=      964.0
Qu        441 E=     -376.4589001146 steps=  889 RMS= 0.89379E-03 Markov E=    -395.3969905     t=      967.8
Qu        442 E=     -392.5336089055 steps=  390 RMS= 0.85024E-03 Markov E=    -395.3969905     t=      968.9
Qu        443 E=     -392.5336210583 steps=  371 RMS= 0.86615E-03 Markov E=    -395.3969905     t=      969.9
Qu        444 E=     -394.6837426062 steps=  500 RMS= 0.85600E-03 Markov E=    -395.3969905     t=      971.6
Qu        445 E=     -395.3969646449 steps=  338 RMS= 0.70497E-03 Markov E=    -395.3969905     t=      972.5
Qu        446 E=     -395.8825330959 steps=  386 RMS= 0.82880E-03 Markov E=    -395.3969646     t=      973.6
Qu        447 E=     -379.0763527513 steps=  433 RMS= 0.96811E-03 Markov E=    -395.8825331     t=      975.0
Qu        448 E=     -390.0499258393 steps=  402 RMS= 0.95621E-03 Markov E=    -395.8825331     t=      976.2
Qu        449 E=     -380.9856534812 steps=  408 RMS= 0.83131E-03 Markov E=    -395.8825331     t=      977.4
Qu        450 E=     -378.8420835879 steps=  862 RMS= 0.97801E-03 Markov E=    -395.8825331     t=      981.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu        451 E=     -395.8825556295 steps=  392 RMS= 0.87965E-03 Markov E=    -395.8825331     t=      982.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench     452  did not converge
Qu        452 E=     2388.5949192673 steps=  102 RMS=  52.800     Markov E=    -395.8825556     t=      983.1
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu        453 E=     -389.3382834669 steps=  410 RMS= 0.85308E-03 Markov E=    -395.8825556     t=      984.3
Qu        454 E=     -376.3517753124 steps=  824 RMS= 0.96036E-03 Markov E=    -395.8825556     t=      987.7
Qu        455 E=     -379.6202194441 steps=  605 RMS= 0.84593E-03 Markov E=    -395.8825556     t=      989.9
Qu        456 E=     -389.5099347987 steps=  632 RMS= 0.87577E-03 Markov E=    -395.8825556     t=      992.4
Qu        457 E=     -373.2932571470 steps=  621 RMS= 0.97762E-03 Markov E=    -395.8825556     t=      994.7
Qu        458 E=     -377.4791707897 steps=  683 RMS= 0.97188E-03 Markov E=    -395.8825556     t=      997.4
Qu        459 E=     -366.1930398521 steps=  483 RMS= 0.92148E-03 Markov E=    -395.8825556     t=      998.9
Qu        460 E=     -394.1246065487 steps=  451 RMS= 0.95797E-03 Markov E=    -395.8825556     t=     1000.3
Qu        461 E=     -384.8494442803 steps=  540 RMS= 0.80576E-03 Markov E=    -395.8825556     t=     1002.2
Qu        462 E=     -395.8825169891 steps=  334 RMS= 0.97204E-03 Markov E=    -395.8825556     t=     1003.1
Qu        463 E=     -381.0377811895 steps=  341 RMS= 0.90621E-03 Markov E=    -395.8825170     t=     1004.0
Qu        464 E=     -395.8825514623 steps=  465 RMS= 0.68810E-03 Markov E=    -395.8825170     t=     1005.5
Qu        465 E=     -368.3900851801 steps= 1350 RMS= 0.92825E-03 Markov E=    -395.8825515     t=     1011.7
Qu        466 E=     -395.3969867591 steps=  363 RMS= 0.99831E-03 Markov E=    -395.8825515     t=     1012.7
Qu        467 E=     -369.2821727052 steps=  462 RMS= 0.62339E-03 Markov E=    -395.3969868     t=     1014.2
Qu        468 E=     -386.8058377650 steps=  549 RMS= 0.78676E-03 Markov E=    -395.3969868     t=     1016.1
Qu        469 E=     -388.7554912961 steps=  499 RMS= 0.93138E-03 Markov E=    -395.3969868     t=     1017.7
Qu        470 E=     -388.7554914705 steps=  372 RMS= 0.95070E-03 Markov E=    -395.3969868     t=     1018.8
Qu        471 E=     -376.3433734359 steps=  700 RMS= 0.92213E-03 Markov E=    -395.3969868     t=     1021.4
Qu        472 E=     -395.3969747727 steps=  305 RMS= 0.85050E-03 Markov E=    -395.3969868     t=     1022.2
Qu        473 E=     -384.9160206192 steps=  500 RMS= 0.97282E-03 Markov E=    -395.3969748     t=     1023.9
Qu        474 E=     -390.3459874963 steps=  580 RMS= 0.72442E-03 Markov E=    -395.3969748     t=     1026.0
Qu        475 E=     -395.3969839724 steps=  377 RMS= 0.90692E-03 Markov E=    -395.3969748     t=     1027.1
Qu        476 E=     -379.6429514905 steps=  733 RMS= 0.55398E-03 Markov E=    -395.3969840     t=     1029.9
Qu        477 E=     -379.4305638998 steps=  760 RMS= 0.90433E-03 Markov E=    -395.3969840     t=     1032.9
Qu        478 E=     -395.3969885805 steps=  313 RMS= 0.94881E-03 Markov E=    -395.3969840     t=     1033.7
Qu        479 E=     -395.3969959168 steps=  407 RMS= 0.97835E-03 Markov E=    -395.3969886     t=     1034.9
Qu        480 E=     2101.2956828035 steps=  526 RMS= 0.96653E-03 Markov E=    -395.3969959     t=     1036.8
Qu        481 E=     -383.5721036066 steps=  697 RMS= 0.81108E-03 Markov E=    -395.3969959     t=     1039.5
Qu        482 E=     -395.3969841079 steps=  342 RMS= 0.80300E-03 Markov E=    -395.3969959     t=     1040.5
Qu        483 E=     -395.1280549512 steps=  392 RMS= 0.99288E-03 Markov E=    -395.3969841     t=     1041.6
Qu        484 E=     -390.7245232140 steps=  558 RMS= 0.92258E-03 Markov E=    -395.1280550     t=     1043.6
Qu        485 E=     -388.0619284971 steps=  327 RMS= 0.91502E-03 Markov E=    -395.1280550     t=     1044.5
Qu        486 E=     -394.4088629333 steps=  405 RMS= 0.89194E-03 Markov E=    -395.1280550     t=     1045.7
Qu        487 E=     -395.1280644800 steps=  441 RMS= 0.94777E-03 Markov E=    -395.1280550     t=     1047.0
Qu        488 E=     -380.0229320799 steps=  657 RMS= 0.96342E-03 Markov E=    -395.1280645     t=     1049.6
Qu        489 E=     -389.3739496869 steps=  726 RMS= 0.81960E-03 Markov E=    -395.1280645     t=     1052.4
Qu        490 E=     -379.1306249685 steps=  718 RMS= 0.79019E-03 Markov E=    -395.1280645     t=     1055.2
Qu        491 E=     -382.4483337448 steps= 1101 RMS= 0.64744E-03 Markov E=    -395.1280645     t=     1060.2
Qu        492 E=     -383.2179613701 steps=  656 RMS= 0.82974E-03 Markov E=    -395.1280645     t=     1062.7
Qu        493 E=     -394.6876813555 steps=  341 RMS= 0.94212E-03 Markov E=    -395.1280645     t=     1063.6
Qu        494 E=     -383.4055558831 steps=  637 RMS= 0.88041E-03 Markov E=    -394.6876814     t=     1066.0
Qu        495 E=     -382.0743328098 steps=  533 RMS= 0.84855E-03 Markov E=    -394.6876814     t=     1067.8
Qu        496 E=     -388.0619343451 steps=  747 RMS= 0.80963E-03 Markov E=    -394.6876814     t=     1070.8
Qu        497 E=     -394.6876721793 steps=  355 RMS= 0.94375E-03 Markov E=    -394.6876814     t=     1071.8
Qu        498 E=     -385.4644802523 steps= 1155 RMS= 0.63945E-03 Markov E=    -394.6876722     t=     1077.1
Qu        499 E=     -383.8476259721 steps=  672 RMS= 0.91569E-03 Markov E=    -394.6876722     t=     1079.7
Qu        500 E=     -385.8328087619 steps=  525 RMS= 0.87981E-03 Markov E=    -394.6876722     t=     1081.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu        501 E=     -384.4725570398 steps=  465 RMS= 0.86918E-03 Markov E=    -394.6876722     t=     1083.1
Qu        502 E=     -394.6876937597 steps=  349 RMS= 0.95993E-03 Markov E=    -394.6876722     t=     1084.0
Qu        503 E=     -380.9098491182 steps=  576 RMS= 0.99818E-03 Markov E=    -394.6876938     t=     1086.1
Qu        504 E=     -382.0488397599 steps=  521 RMS= 0.89248E-03 Markov E=    -394.6876938     t=     1087.9
Qu        505 E=     -380.1823602550 steps=  553 RMS= 0.76806E-03 Markov E=    -394.6876938     t=     1089.8
Qu        506 E=     -380.7833938600 steps=  578 RMS= 0.94028E-03 Markov E=    -394.6876938     t=     1091.9
Qu        507 E=     -369.6031754762 steps= 1019 RMS= 0.89664E-03 Markov E=    -394.6876938     t=     1096.4
Qu        508 E=     -387.0675688852 steps=  383 RMS= 0.92066E-03 Markov E=    -394.6876938     t=     1097.5
Qu        509 E=     -375.0331875272 steps=  751 RMS= 0.92817E-03 Markov E=    -394.6876938     t=     1100.4
Qu        510 E=     -382.3370819102 steps=  896 RMS= 0.89251E-03 Markov E=    -394.6876938     t=     1104.1
Qu        511 E=     -382.8254399933 steps=  433 RMS= 0.91676E-03 Markov E=    -394.6876938     t=     1105.4
Qu        512 E=     -393.8578895866 steps=  351 RMS= 0.92077E-03 Markov E=    -394.6876938     t=     1106.4
Qu        513 E=     -372.5371295272 steps=  842 RMS= 0.90125E-03 Markov E=    -394.6876938     t=     1109.8
Qu        514 E=     -385.8306471873 steps=  499 RMS= 0.99756E-03 Markov E=    -394.6876938     t=     1111.5
Qu        515 E=     -391.1929949377 steps=  635 RMS= 0.91350E-03 Markov E=    -394.6876938     t=     1113.9
Qu        516 E=     -393.8948750169 steps=  457 RMS= 0.99694E-03 Markov E=    -394.6876938     t=     1115.3
Qu        517 E=     -382.1875886320 steps=  568 RMS= 0.98969E-03 Markov E=    -393.8948750     t=     1117.3
Qu        518 E=     -376.9140128193 steps=  800 RMS= 0.91413E-03 Markov E=    -393.8948750     t=     1120.5
Qu        519 E=     -375.7692931166 steps=  399 RMS= 0.80570E-03 Markov E=    -393.8948750     t=     1121.7
Qu        520 E=     -392.5379682392 steps=  439 RMS= 0.87643E-03 Markov E=    -393.8948750     t=     1123.1
Qu        521 E=     -383.7162100253 steps=  425 RMS= 0.84602E-03 Markov E=    -393.8948750     t=     1124.3
Qu        522 E=     -377.6528443826 steps=  525 RMS= 0.86020E-03 Markov E=    -393.8948750     t=     1126.1
Qu        523 E=     -393.8948734798 steps=  306 RMS= 0.85778E-03 Markov E=    -393.8948750     t=     1126.8
Qu        524 E=     -387.5603086030 steps=  434 RMS= 0.92331E-03 Markov E=    -393.8948735     t=     1128.2
Qu        525 E=     -381.2175131969 steps=  627 RMS= 0.79946E-03 Markov E=    -393.8948735     t=     1130.6
Qu        526 E=     -385.9046267521 steps=  511 RMS= 0.94432E-03 Markov E=    -393.8948735     t=     1132.3
Qu        527 E=     -377.2175767948 steps=  722 RMS= 0.98698E-03 Markov E=    -393.8948735     t=     1135.1
Qu        528 E=     -393.8948594297 steps=  292 RMS= 0.92736E-03 Markov E=    -393.8948735     t=     1135.8
Qu        529 E=     -385.6814044874 steps=  560 RMS= 0.89999E-03 Markov E=    -393.8948594     t=     1137.7
Qu        530 E=     -387.7307130302 steps=  362 RMS= 0.93733E-03 Markov E=    -393.8948594     t=     1138.8
Qu        531 E=     -390.0801963101 steps=  403 RMS= 0.74204E-03 Markov E=    -393.8948594     t=     1139.9
Qu        532 E=     -375.3287966497 steps=  685 RMS= 0.88602E-03 Markov E=    -393.8948594     t=     1142.5
Qu        533 E=     -373.2437088761 steps=  443 RMS= 0.99353E-03 Markov E=    -393.8948594     t=     1143.9
Qu        534 E=     -393.8948724799 steps=  372 RMS= 0.67917E-03 Markov E=    -393.8948594     t=     1144.9
Qu        535 E=     -386.9232184355 steps=  435 RMS= 0.41672E-03 Markov E=    -393.8948725     t=     1146.3
Qu        536 E=     -396.5148923606 steps=  287 RMS= 0.96760E-03 Markov E=    -393.8948725     t=     1147.0
Qu        537 E=     -390.3376508661 steps=  423 RMS= 0.98820E-03 Markov E=    -396.5148924     t=     1148.3
Qu        538 E=     -390.6499979588 steps=  370 RMS= 0.73307E-03 Markov E=    -396.5148924     t=     1149.3
Qu        539 E=     -382.1849573763 steps=  471 RMS= 0.99867E-03 Markov E=    -396.5148924     t=     1150.8
Qu        540 E=     -389.5322819139 steps=  421 RMS= 0.87363E-03 Markov E=    -396.5148924     t=     1152.1
Qu        541 E=     -396.5148972793 steps=  514 RMS= 0.82405E-03 Markov E=    -396.5148924     t=     1153.9
Qu        542 E=     -396.5148951429 steps=  259 RMS= 0.92746E-03 Markov E=    -396.5148973     t=     1154.5
Qu        543 E=     -396.5148881770 steps=  294 RMS= 0.96655E-03 Markov E=    -396.5148951     t=     1155.3
Qu        544 E=     -396.5149033133 steps=  569 RMS= 0.78882E-03 Markov E=    -396.5148882     t=     1157.4
Qu        545 E=     -371.5660671457 steps=  672 RMS= 0.94237E-03 Markov E=    -396.5149033     t=     1160.0
Qu        546 E=     -385.5468952883 steps=  496 RMS= 0.76796E-03 Markov E=    -396.5149033     t=     1161.6
Qu        547 E=     -384.2905461032 steps=  515 RMS= 0.91362E-03 Markov E=    -396.5149033     t=     1163.4
Qu        548 E=     -396.5148925869 steps=  301 RMS= 0.95016E-03 Markov E=    -396.5149033     t=     1164.2
Qu        549 E=     -396.5148960478 steps=  333 RMS= 0.82214E-03 Markov E=    -396.5148926     t=     1165.1
Qu        550 E=     -390.4378351933 steps=  561 RMS= 0.86810E-03 Markov E=    -396.5148960     t=     1167.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu        551 E=     -373.8548841729 steps= 1134 RMS= 0.81046E-03 Markov E=    -396.5148960     t=     1172.0
Qu        552 E=     -382.1875745164 steps=  696 RMS= 0.91996E-03 Markov E=    -396.5148960     t=     1174.7
Qu        553 E=     -384.2709889502 steps=  641 RMS= 0.90192E-03 Markov E=    -396.5148960     t=     1177.1
Qu        554 E=     -395.2149854681 steps=  433 RMS= 0.82882E-03 Markov E=    -396.5148960     t=     1178.5
Qu        555 E=     -377.0778025222 steps=  765 RMS= 0.82478E-03 Markov E=    -396.5148960     t=     1181.5
Qu        556 E=     -389.5322710280 steps=  389 RMS= 0.82669E-03 Markov E=    -396.5148960     t=     1182.7
Qu        557 E=     -376.4044940764 steps=  789 RMS= 0.88718E-03 Markov E=    -396.5148960     t=     1185.8
Qu        558 E=     -396.5148927927 steps=  367 RMS= 0.96491E-03 Markov E=    -396.5148960     t=     1186.9
Qu        559 E=     -382.7355283698 steps=  488 RMS= 0.82121E-03 Markov E=    -396.5148928     t=     1188.5
Qu        560 E=     -385.5469135451 steps=  923 RMS= 0.75072E-03 Markov E=    -396.5148928     t=     1192.5
Qu        561 E=     -377.3964962478 steps=  595 RMS= 0.44579E-03 Markov E=    -396.5148928     t=     1194.7
Qu        562 E=     -384.5738100945 steps=  385 RMS= 0.90548E-03 Markov E=    -396.5148928     t=     1195.8
Qu        563 E=     -376.8054718438 steps=  658 RMS= 0.89818E-03 Markov E=    -396.5148928     t=     1198.3
Qu        564 E=     -384.2990244292 steps=  503 RMS= 0.94895E-03 Markov E=    -396.5148928     t=     1200.0
Qu        565 E=     -375.4548064718 steps=  726 RMS= 0.80635E-03 Markov E=    -396.5148928     t=     1202.8
Qu        566 E=     -388.2810753865 steps=  448 RMS= 0.81695E-03 Markov E=    -396.5148928     t=     1204.2
Qu        567 E=     -381.0217736086 steps=  801 RMS= 0.94858E-03 Markov E=    -396.5148928     t=     1207.5
Qu        568 E=     -396.0362236016 steps=  404 RMS= 0.76959E-03 Markov E=    -396.5148928     t=     1208.7
Qu        569 E=     -395.4957417294 steps=  544 RMS= 0.96385E-03 Markov E=    -396.0362236     t=     1210.7
Qu        570 E=     -395.4957422291 steps=  303 RMS= 0.60792E-03 Markov E=    -395.4957417     t=     1211.5
Qu        571 E=     -381.9463616330 steps=  791 RMS= 0.87963E-03 Markov E=    -395.4957422     t=     1214.7
Qu        572 E=     -374.5991787905 steps=  675 RMS= 0.73501E-03 Markov E=    -395.4957422     t=     1217.3
Qu        573 E=     -385.0916030725 steps=  485 RMS= 0.72859E-03 Markov E=    -395.4957422     t=     1218.9
Qu        574 E=     -372.6106766500 steps=  758 RMS= 0.64022E-03 Markov E=    -395.4957422     t=     1222.1
Qu        575 E=     -376.9400188449 steps=  693 RMS= 0.88656E-03 Markov E=    -395.4957422     t=     1224.8
Qu        576 E=     -380.6909595269 steps=  476 RMS= 0.84510E-03 Markov E=    -395.4957422     t=     1226.3
Qu        577 E=     -376.7664790775 steps=  725 RMS= 0.55120E-03 Markov E=    -395.4957422     t=     1229.2
Qu        578 E=     -396.5149021547 steps=  464 RMS= 0.80772E-03 Markov E=    -395.4957422     t=     1230.7
Qu        579 E=     -373.5930519462 steps=  699 RMS= 0.70771E-03 Markov E=    -396.5149022     t=     1233.5
Qu        580 E=     -391.6559334009 steps=  435 RMS= 0.92338E-03 Markov E=    -396.5149022     t=     1234.8
Qu        581 E=     -396.5148997702 steps=  332 RMS= 0.94303E-03 Markov E=    -396.5149022     t=     1235.7
Qu        582 E=     -381.5997157901 steps=  916 RMS= 0.90830E-03 Markov E=    -396.5148998     t=     1239.5
Qu        583 E=     -390.1473526503 steps=  448 RMS= 0.80676E-03 Markov E=    -396.5148998     t=     1240.9
Qu        584 E=     -389.5322548614 steps=  318 RMS= 0.99837E-03 Markov E=    -396.5148998     t=     1241.7
Qu        585 E=     -378.4518816236 steps=  515 RMS= 0.82816E-03 Markov E=    -396.5148998     t=     1243.5
Qu        586 E=     -386.5400279586 steps=  492 RMS= 0.98903E-03 Markov E=    -396.5148998     t=     1245.1
Qu        587 E=     -396.0362244783 steps=  389 RMS= 0.86627E-03 Markov E=    -396.5148998     t=     1246.2
Qu        588 E=     -368.2336881799 steps=  613 RMS= 0.88113E-03 Markov E=    -396.0362245     t=     1248.4
Qu        589 E=     -396.0362098890 steps=  369 RMS= 0.96240E-03 Markov E=    -396.0362245     t=     1249.4
Qu        590 E=     -396.0362111527 steps=  336 RMS= 0.95748E-03 Markov E=    -396.0362099     t=     1250.3
Qu        591 E=     -378.6968391268 steps=  638 RMS= 0.83192E-03 Markov E=    -396.0362112     t=     1252.8
Qu        592 E=     -386.5965583312 steps=  376 RMS= 0.98912E-03 Markov E=    -396.0362112     t=     1253.8
Qu        593 E=     -395.3513952794 steps=  399 RMS= 0.95572E-03 Markov E=    -396.0362112     t=     1255.0
Qu        594 E=     -395.4957413192 steps=  435 RMS= 0.90151E-03 Markov E=    -396.0362112     t=     1256.4
Qu        595 E=     -384.3909818099 steps=  757 RMS= 0.69873E-03 Markov E=    -396.0362112     t=     1259.4
Qu        596 E=     -387.8047052728 steps=  480 RMS= 0.88723E-03 Markov E=    -396.0362112     t=     1261.0
Qu        597 E=     -377.2170520076 steps=  595 RMS= 0.96134E-03 Markov E=    -396.0362112     t=     1263.2
Qu        598 E=     -396.5149003732 steps=  297 RMS= 0.99071E-03 Markov E=    -396.0362112     t=     1263.9
Qu        599 E=     2098.8584599245 steps=  607 RMS= 0.88536E-03 Markov E=    -396.5149004     t=     1266.2
Qu        600 E=     -387.7673241667 steps=  501 RMS= 0.83882E-03 Markov E=    -396.5149004     t=     1267.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu        601 E=     -388.2810535517 steps=  449 RMS= 0.95920E-03 Markov E=    -396.5149004     t=     1269.3
Qu        602 E=     -389.5322650245 steps=  384 RMS= 0.91650E-03 Markov E=    -396.5149004     t=     1270.4
Qu        603 E=     -382.1875764616 steps=  674 RMS= 0.95868E-03 Markov E=    -396.5149004     t=     1273.0
Qu        604 E=     -378.1604167067 steps=  542 RMS= 0.97882E-03 Markov E=    -396.5149004     t=     1274.9
Qu        605 E=     -395.4957385924 steps=  324 RMS= 0.94456E-03 Markov E=    -396.5149004     t=     1275.7
Qu        606 E=     -396.5149064667 steps=  307 RMS= 0.82797E-03 Markov E=    -395.4957386     t=     1276.5
Qu        607 E=     -396.5148881244 steps=  297 RMS= 0.99177E-03 Markov E=    -396.5149065     t=     1277.3
Qu        608 E=     -383.1694851373 steps=  540 RMS= 0.82802E-03 Markov E=    -396.5148881     t=     1279.1
Qu        609 E=     -386.5400265943 steps=  347 RMS= 0.94438E-03 Markov E=    -396.5148881     t=     1280.1
Qu        610 E=     -396.5148999302 steps=  291 RMS= 0.97896E-03 Markov E=    -396.5148881     t=     1280.8
Qu        611 E=     -377.1263916446 steps=  795 RMS= 0.91089E-03 Markov E=    -396.5148999     t=     1283.9
Qu        612 E=     -383.6052252862 steps=  705 RMS= 0.80782E-03 Markov E=    -396.5148999     t=     1286.7
Qu        613 E=     -377.8434853237 steps=  437 RMS= 0.91527E-03 Markov E=    -396.5148999     t=     1288.0
Qu        614 E=     -395.2149893571 steps=  483 RMS= 0.90662E-03 Markov E=    -396.5148999     t=     1289.6
Qu        615 E=     -389.7603271772 steps=  445 RMS= 0.96885E-03 Markov E=    -395.2149894     t=     1290.9
Qu        616 E=     -385.0741196582 steps=  717 RMS= 0.65840E-03 Markov E=    -395.2149894     t=     1293.8
Qu        617 E=     -378.5607675677 steps=  551 RMS= 0.99818E-03 Markov E=    -395.2149894     t=     1295.7
Qu        618 E=     -380.9002496397 steps=  822 RMS= 0.68829E-03 Markov E=    -395.2149894     t=     1299.1
Qu        619 E=     -395.2149732397 steps=  277 RMS= 0.90728E-03 Markov E=    -395.2149894     t=     1299.8
Qu        620 E=     -375.4040246903 steps=  761 RMS= 0.79161E-03 Markov E=    -395.2149732     t=     1302.8
Qu        621 E=     -387.6822498580 steps=  360 RMS= 0.93820E-03 Markov E=    -395.2149732     t=     1303.8
Qu        622 E=     -375.5166007317 steps=  418 RMS= 0.85336E-03 Markov E=    -395.2149732     t=     1305.1
Qu        623 E=     -377.2285270637 steps=  666 RMS= 0.77521E-03 Markov E=    -395.2149732     t=     1307.7
Qu        624 E=     -386.5212288483 steps=  486 RMS= 0.99204E-03 Markov E=    -395.2149732     t=     1309.3
Qu        625 E=     -379.7963619563 steps=  813 RMS= 0.96375E-03 Markov E=    -395.2149732     t=     1312.5
Qu        626 E=     -395.2149874376 steps=  347 RMS= 0.88101E-03 Markov E=    -395.2149732     t=     1313.4
Qu        627 E=     -384.3909890359 steps=  596 RMS= 0.83262E-03 Markov E=    -395.2149874     t=     1315.6
Qu        628 E=     -384.3909231531 steps=  687 RMS= 0.86861E-03 Markov E=    -395.2149874     t=     1318.3
Qu        629 E=     -380.0460450716 steps=  396 RMS= 0.83991E-03 Markov E=    -395.2149874     t=     1319.4
Qu        630 E=     -386.0223831903 steps=  401 RMS= 0.92754E-03 Markov E=    -395.2149874     t=     1320.6
Qu        631 E=     -374.6056325608 steps=  797 RMS= 0.78890E-03 Markov E=    -395.2149874     t=     1323.9
Qu        632 E=     -395.2149704139 steps=  330 RMS= 0.89387E-03 Markov E=    -395.2149874     t=     1324.8
Qu        633 E=     -395.2149785445 steps=  384 RMS= 0.97751E-03 Markov E=    -395.2149704     t=     1325.9
Qu        634 E=     -394.2112024258 steps=  364 RMS= 0.90487E-03 Markov E=    -395.2149785     t=     1326.9
Qu        635 E=     -395.2149424727 steps=  313 RMS= 0.98924E-03 Markov E=    -395.2149785     t=     1327.7
Qu        636 E=     -386.5212266062 steps=  372 RMS= 0.98308E-03 Markov E=    -395.2149425     t=     1328.8
Qu        637 E=     -388.6118335653 steps=  437 RMS= 0.84327E-03 Markov E=    -395.2149425     t=     1330.1
Qu        638 E=     -380.6957250568 steps=  721 RMS= 0.81169E-03 Markov E=    -388.6118336     t=     1333.0
Qu        639 E=     -377.2175569919 steps=  548 RMS= 0.80020E-03 Markov E=    -388.6118336     t=     1334.9
Qu        640 E=     -383.7714547115 steps=  707 RMS= 0.84744E-03 Markov E=    -388.6118336     t=     1337.7
Qu        641 E=     -384.9329685428 steps=  440 RMS= 0.87810E-03 Markov E=    -388.6118336     t=     1339.1
Qu        642 E=     -382.7355542945 steps=  481 RMS= 0.81406E-03 Markov E=    -388.6118336     t=     1340.7
Qu        643 E=     -379.5067743551 steps=  876 RMS= 0.76897E-03 Markov E=    -388.6118336     t=     1344.4
Qu        644 E=     -393.4246008600 steps=  462 RMS= 0.96679E-03 Markov E=    -388.6118336     t=     1345.9
Qu        645 E=     -378.1935731856 steps=  433 RMS= 0.83405E-03 Markov E=    -393.4246009     t=     1347.2
Qu        646 E=     -388.8448336923 steps=  383 RMS= 0.79847E-03 Markov E=    -393.4246009     t=     1348.3
Qu        647 E=     -376.1947003775 steps=  622 RMS= 0.99284E-03 Markov E=    -393.4246009     t=     1350.7
Qu        648 E=     -377.2175615631 steps=  593 RMS= 0.66249E-03 Markov E=    -393.4246009     t=     1352.8
Qu        649 E=     -371.9146127983 steps=  630 RMS= 0.93386E-03 Markov E=    -393.4246009     t=     1355.2
Qu        650 E=     -377.8863836272 steps=  832 RMS= 0.71544E-03 Markov E=    -393.4246009     t=     1358.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu        651 E=     -393.4245950562 steps=  346 RMS= 0.97956E-03 Markov E=    -393.4246009     t=     1359.6
Qu        652 E=     -382.3692977948 steps=  675 RMS= 0.80530E-03 Markov E=    -393.4245951     t=     1362.2
Qu        653 E=     -386.5669788753 steps=  850 RMS= 0.71825E-03 Markov E=    -393.4245951     t=     1365.8
Qu        654 E=     -381.1341170136 steps=  366 RMS= 0.91570E-03 Markov E=    -393.4245951     t=     1366.8
Qu        655 E=     -393.4245982343 steps=  285 RMS= 0.81951E-03 Markov E=    -393.4245951     t=     1367.6
Qu        656 E=     -395.2149892372 steps=  538 RMS= 0.74490E-03 Markov E=    -393.4245982     t=     1369.5
Qu        657 E=     -395.2149835973 steps=  318 RMS= 0.97637E-03 Markov E=    -395.2149892     t=     1370.3
Qu        658 E=     -393.4246036509 steps=  388 RMS= 0.91496E-03 Markov E=    -395.2149836     t=     1371.4
Qu        659 E=     -371.3172308479 steps=  673 RMS= 0.95946E-03 Markov E=    -395.2149836     t=     1374.1
Qu        660 E=     -387.6822747865 steps=  408 RMS= 0.93061E-03 Markov E=    -395.2149836     t=     1375.3
Qu        661 E=     -395.2149800177 steps=  318 RMS= 0.95609E-03 Markov E=    -395.2149836     t=     1376.1
Qu        662 E=     -395.2149636557 steps=  352 RMS= 0.88824E-03 Markov E=    -395.2149800     t=     1377.1
Qu        663 E=     -388.8448506882 steps=  374 RMS= 0.72239E-03 Markov E=    -395.2149637     t=     1378.2
Qu        664 E=     -395.2149615840 steps=  320 RMS= 0.92592E-03 Markov E=    -395.2149637     t=     1379.0
Qu        665 E=     -394.2111863189 steps=  347 RMS= 0.83503E-03 Markov E=    -395.2149616     t=     1380.0
Qu        666 E=     -380.4519126260 steps=  755 RMS= 0.62199E-03 Markov E=    -394.2111863     t=     1383.1
Qu        667 E=     -382.7355329855 steps=  561 RMS= 0.81555E-03 Markov E=    -394.2111863     t=     1385.1
Qu        668 E=     -394.2112049116 steps=  329 RMS= 0.70545E-03 Markov E=    -394.2111863     t=     1386.0
Qu        669 E=     -392.7547438045 steps=  520 RMS= 0.98733E-03 Markov E=    -394.2112049     t=     1387.8
Qu        670 E=     -395.2149431373 steps=  326 RMS= 0.89829E-03 Markov E=    -394.2112049     t=     1388.6
Qu        671 E=     -388.6118260523 steps=  350 RMS= 0.74836E-03 Markov E=    -395.2149431     t=     1389.6
Qu        672 E=     -395.2149492587 steps=  332 RMS= 0.96934E-03 Markov E=    -395.2149431     t=     1390.5
Qu        673 E=     -395.2149750057 steps=  335 RMS= 0.65922E-03 Markov E=    -395.2149493     t=     1391.4
Qu        674 E=     -388.6118203629 steps=  284 RMS= 0.99187E-03 Markov E=    -395.2149750     t=     1392.1
Qu        675 E=     -386.0453059605 steps=  805 RMS= 0.95911E-03 Markov E=    -395.2149750     t=     1395.4
Qu        676 E=     -395.2149786412 steps=  317 RMS= 0.89887E-03 Markov E=    -395.2149750     t=     1396.2
Qu        677 E=     -395.2149665031 steps=  373 RMS= 0.94499E-03 Markov E=    -395.2149786     t=     1397.3
Qu        678 E=     -395.0819885970 steps=  418 RMS= 0.90785E-03 Markov E=    -395.2149665     t=     1398.6
Qu        679 E=     -395.0819423868 steps=  570 RMS= 0.94812E-03 Markov E=    -395.0819886     t=     1400.6
Qu        680 E=     -377.5279897101 steps=  478 RMS= 0.81695E-03 Markov E=    -395.0819424     t=     1402.2
Qu        681 E=     -383.8992463785 steps=  889 RMS= 0.85499E-03 Markov E=    -395.0819424     t=     1405.9
Qu        682 E=     -378.0009606445 steps=  878 RMS= 0.89381E-03 Markov E=    -395.0819424     t=     1409.6
Qu        683 E=     -389.7918692886 steps=  419 RMS= 0.88450E-03 Markov E=    -395.0819424     t=     1410.9
Qu        684 E=     -395.0819866634 steps=  412 RMS= 0.84033E-03 Markov E=    -395.0819424     t=     1412.1
Qu        685 E=     -395.0818773314 steps=  430 RMS= 0.94504E-03 Markov E=    -395.0819867     t=     1413.4
Qu        686 E=     -389.9594532852 steps=  622 RMS= 0.97041E-03 Markov E=    -395.0818773     t=     1415.7
Qu        687 E=     -381.9232850466 steps=  771 RMS= 0.64905E-03 Markov E=    -395.0818773     t=     1418.8
Qu        688 E=     -379.1108016972 steps=  819 RMS= 0.63059E-03 Markov E=    -395.0818773     t=     1422.1
Qu        689 E=     -395.0819983963 steps=  393 RMS= 0.74083E-03 Markov E=    -395.0818773     t=     1423.2
Qu        690 E=     -395.0819816435 steps=  398 RMS= 0.81638E-03 Markov E=    -395.0819984     t=     1424.4
Qu        691 E=     -391.5299258172 steps=  373 RMS= 0.87019E-03 Markov E=    -395.0819816     t=     1425.4
Qu        692 E=     -383.0007933784 steps=  900 RMS= 0.87400E-03 Markov E=    -395.0819816     t=     1429.3
Qu        693 E=     -398.5342031447 steps=  567 RMS= 0.92957E-03 Markov E=    -395.0819816     t=     1431.3
Qu        694 E=     -398.5343397841 steps=  481 RMS= 0.86433E-03 Markov E=    -398.5342031     t=     1432.9
Qu        695 E=     -387.6670862320 steps=  653 RMS= 0.96133E-03 Markov E=    -398.5343398     t=     1435.4
Qu        696 E=     2095.6861073302 steps=  706 RMS= 0.98485E-03 Markov E=    -398.5343398     t=     1438.2
Qu        697 E=     -386.3793188457 steps=  807 RMS= 0.90199E-03 Markov E=    -398.5343398     t=     1441.5
Qu        698 E=     -381.3118020184 steps=  968 RMS= 0.58202E-03 Markov E=    -398.5343398     t=     1445.5
Qu        699 E=     -397.9143381484 steps=  447 RMS= 0.86676E-03 Markov E=    -398.5343398     t=     1446.9
Qu        700 E=     -395.0819571574 steps=  588 RMS= 0.89151E-03 Markov E=    -398.5343398     t=     1449.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu        701 E=     2107.8383942155 steps= 1254 RMS= 0.86931E-03 Markov E=    -395.0819572     t=     1454.9
Qu        702 E=     -373.0398815894 steps=  664 RMS= 0.93746E-03 Markov E=    -395.0819572     t=     1457.4
Qu        703 E=     -381.1371973747 steps=  603 RMS= 0.97232E-03 Markov E=    -395.0819572     t=     1459.6
Qu        704 E=     -392.5608632442 steps=  647 RMS= 0.93501E-03 Markov E=    -395.0819572     t=     1462.1
Qu        705 E=     -391.0953618209 steps=  419 RMS= 0.95556E-03 Markov E=    -395.0819572     t=     1463.3
Qu        706 E=     -394.0003532038 steps=  351 RMS= 0.91148E-03 Markov E=    -395.0819572     t=     1464.3
Qu        707 E=     -391.0953392530 steps=  691 RMS= 0.76828E-03 Markov E=    -395.0819572     t=     1467.0
Qu        708 E=     -390.0534635616 steps=  489 RMS= 0.83855E-03 Markov E=    -395.0819572     t=     1468.6
Qu        709 E=     -391.5299298644 steps=  424 RMS= 0.93308E-03 Markov E=    -395.0819572     t=     1469.9
Qu        710 E=     -389.9624391204 steps=  424 RMS= 0.97473E-03 Markov E=    -395.0819572     t=     1471.2
Qu        711 E=     -390.9419744293 steps=  363 RMS= 0.90917E-03 Markov E=    -395.0819572     t=     1472.2
Qu        712 E=     -386.2863973962 steps=  342 RMS= 0.73675E-03 Markov E=    -395.0819572     t=     1473.1
Qu        713 E=     -389.9624154319 steps=  427 RMS= 0.87744E-03 Markov E=    -395.0819572     t=     1474.4
Qu        714 E=     -387.2472741500 steps=  721 RMS= 0.90666E-03 Markov E=    -395.0819572     t=     1477.2
Qu        715 E=     -395.0819819743 steps=  364 RMS= 0.85120E-03 Markov E=    -395.0819572     t=     1478.3
Qu        716 E=     -395.0815416593 steps=  441 RMS= 0.67519E-03 Markov E=    -395.0819820     t=     1479.6
Qu        717 E=     -391.0953510910 steps=  373 RMS= 0.82092E-03 Markov E=    -395.0815417     t=     1480.7
Qu        718 E=     -383.2274864711 steps=  567 RMS= 0.83206E-03 Markov E=    -391.0953511     t=     1482.7
Qu        719 E=     -378.7052138818 steps=  797 RMS= 0.93252E-03 Markov E=    -391.0953511     t=     1485.9
Qu        720 E=     -382.0833377558 steps=  890 RMS= 0.59754E-03 Markov E=    -391.0953511     t=     1489.6
Qu        721 E=     -395.0819617929 steps=  461 RMS= 0.93064E-03 Markov E=    -391.0953511     t=     1491.1
Qu        722 E=     -384.3169249042 steps=  611 RMS= 0.96062E-03 Markov E=    -395.0819618     t=     1493.3
Qu        723 E=     -396.3293401118 steps=  476 RMS= 0.90556E-03 Markov E=    -395.0819618     t=     1494.9
Qu        724 E=     -399.9751277686 steps=  373 RMS= 0.79499E-03 Markov E=    -396.3293401     t=     1495.9
Qu        725 E=     -379.1442765749 steps=  891 RMS= 0.50947E-03 Markov E=    -399.9751278     t=     1499.6
Qu        726 E=     -387.3206839721 steps=  584 RMS= 0.92496E-03 Markov E=    -399.9751278     t=     1501.8
Qu        727 E=     -387.9079061339 steps=  439 RMS= 0.71218E-03 Markov E=    -399.9751278     t=     1503.1
Qu        728 E=     -387.3269800914 steps=  587 RMS= 0.92487E-03 Markov E=    -399.9751278     t=     1505.3
Qu        729 E=     -398.5342744731 steps=  487 RMS= 0.93199E-03 Markov E=    -399.9751278     t=     1506.9
Qu        730 E=     -390.6019410476 steps=  704 RMS= 0.98065E-03 Markov E=    -399.9751278     t=     1509.7
Qu        731 E=     -399.9751148262 steps=  352 RMS= 0.96300E-03 Markov E=    -399.9751278     t=     1510.7
Qu        732 E=     -380.2736547261 steps=  688 RMS= 0.97743E-03 Markov E=    -399.9751148     t=     1513.4
Qu        733 E=     -396.3293374942 steps=  606 RMS= 0.65383E-03 Markov E=    -399.9751148     t=     1515.7
Qu        734 E=     -397.9141739443 steps=  593 RMS= 0.91012E-03 Markov E=    -399.9751148     t=     1517.9
Qu        735 E=     -395.9765440617 steps=  489 RMS= 0.86848E-03 Markov E=    -399.9751148     t=     1519.5
Qu        736 E=     -396.3293390099 steps=  438 RMS= 0.94657E-03 Markov E=    -399.9751148     t=     1520.9
Qu        737 E=     -387.5444898801 steps=  886 RMS= 0.78007E-03 Markov E=    -399.9751148     t=     1524.6
Qu        738 E=     -379.1442037862 steps=  655 RMS= 0.87313E-03 Markov E=    -399.9751148     t=     1527.0
Qu        739 E=     -387.4816867770 steps=  449 RMS= 0.92718E-03 Markov E=    -399.9751148     t=     1528.4
Qu        740 E=     -396.3293446723 steps=  389 RMS= 0.84400E-03 Markov E=    -399.9751148     t=     1529.6
Qu        741 E=     -378.1690383310 steps= 1181 RMS= 0.67725E-03 Markov E=    -399.9751148     t=     1534.7
Qu        742 E=     -379.7002529123 steps=  607 RMS= 0.95625E-03 Markov E=    -399.9751148     t=     1537.0
Qu        743 E=     -400.5242776270 steps=  296 RMS= 0.99409E-03 Markov E=    -399.9751148     t=     1537.7
Qu        744 E=     -398.9736764557 steps=  450 RMS= 0.87936E-03 Markov E=    -400.5242776     t=     1539.1
Qu        745 E=     -395.8092257616 steps=  389 RMS= 0.93294E-03 Markov E=    -400.5242776     t=     1540.3
Qu        746 E=     -384.1788439807 steps=  734 RMS= 0.99219E-03 Markov E=    -400.5242776     t=     1543.1
Qu        747 E=     -386.1859442020 steps=  395 RMS= 0.96400E-03 Markov E=    -400.5242776     t=     1544.2
Qu        748 E=     -381.7816819890 steps=  638 RMS= 0.98387E-03 Markov E=    -400.5242776     t=     1546.6
Qu        749 E=     -377.1595919614 steps=  634 RMS= 0.73200E-03 Markov E=    -400.5242776     t=     1548.9
Qu        750 E=     -396.3293412660 steps=  358 RMS= 0.99189E-03 Markov E=    -400.5242776     t=     1550.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu        751 E=     -396.3293038069 steps=  376 RMS= 0.95561E-03 Markov E=    -396.3293413     t=     1551.0
Qu        752 E=     -391.8780603325 steps=  451 RMS= 0.88909E-03 Markov E=    -396.3293038     t=     1552.5
Qu        753 E=     -389.9594941864 steps=  507 RMS= 0.76274E-03 Markov E=    -396.3293038     t=     1554.2
Qu        754 E=     -385.1993459614 steps=  745 RMS= 0.89183E-03 Markov E=    -396.3293038     t=     1557.2
Qu        755 E=     -396.3293155669 steps=  389 RMS= 0.97786E-03 Markov E=    -396.3293038     t=     1558.4
Qu        756 E=     -396.3293229747 steps=  369 RMS= 0.58259E-03 Markov E=    -396.3293156     t=     1559.4
Qu        757 E=     -387.4786115657 steps=  745 RMS= 0.89409E-03 Markov E=    -396.3293230     t=     1562.4
Qu        758 E=     -380.9914572922 steps=  637 RMS= 0.92354E-03 Markov E=    -396.3293230     t=     1564.8
Qu        759 E=     -390.8240014294 steps=  587 RMS= 0.87275E-03 Markov E=    -396.3293230     t=     1566.9
Qu        760 E=     -398.3748919563 steps=  391 RMS= 0.90087E-03 Markov E=    -396.3293230     t=     1568.1
Qu        761 E=     -391.5718655021 steps=  330 RMS= 0.93714E-03 Markov E=    -398.3748920     t=     1568.9
Qu        762 E=     -387.7822382397 steps=  653 RMS= 0.96178E-03 Markov E=    -398.3748920     t=     1571.5
Qu        763 E=     -381.2617096476 steps=  577 RMS= 0.77105E-03 Markov E=    -398.3748920     t=     1573.6
Qu        764 E=     -395.8091726470 steps=  410 RMS= 0.99142E-03 Markov E=    -398.3748920     t=     1574.8
Qu        765 E=     -395.3352379506 steps=  370 RMS= 0.98639E-03 Markov E=    -398.3748920     t=     1575.9
Qu        766 E=     -395.0819961043 steps=  578 RMS= 0.95410E-03 Markov E=    -398.3748920     t=     1578.0
Qu        767 E=     -394.2622330214 steps=  361 RMS= 0.89829E-03 Markov E=    -395.0819961     t=     1579.0
Qu        768 E=     -391.0953318519 steps=  661 RMS= 0.79035E-03 Markov E=    -394.2622330     t=     1581.5
Qu        769 E=     -395.0819123389 steps=  563 RMS= 0.95126E-03 Markov E=    -394.2622330     t=     1583.6
Qu        770 E=     -392.7267522495 steps=  580 RMS= 0.74787E-03 Markov E=    -395.0819123     t=     1585.7
Qu        771 E=     -395.0819901307 steps=  396 RMS= 0.66525E-03 Markov E=    -395.0819123     t=     1586.8
Qu        772 E=     -395.0820062081 steps=  353 RMS= 0.89329E-03 Markov E=    -395.0819901     t=     1587.8
Qu        773 E=     -384.9667718179 steps=  368 RMS= 0.90515E-03 Markov E=    -395.0820062     t=     1588.8
Qu        774 E=     -390.0487943554 steps=  302 RMS= 0.80495E-03 Markov E=    -395.0820062     t=     1589.6
Qu        775 E=     -395.0819899588 steps=  319 RMS= 0.98257E-03 Markov E=    -395.0820062     t=     1590.4
Qu        776 E=     -395.0820009443 steps=  312 RMS= 0.91351E-03 Markov E=    -395.0819900     t=     1591.3
Qu        777 E=     -392.5458171046 steps=  432 RMS= 0.90650E-03 Markov E=    -395.0820009     t=     1592.6
Qu        778 E=     -388.0902187129 steps=  416 RMS= 0.95244E-03 Markov E=    -395.0820009     t=     1593.8
Qu        779 E=     -395.0820013311 steps=  367 RMS= 0.93384E-03 Markov E=    -395.0820009     t=     1594.9
Qu        780 E=     -377.2807663978 steps=  557 RMS= 0.95460E-03 Markov E=    -395.0820013     t=     1596.8
Qu        781 E=     -391.0953312915 steps=  403 RMS= 0.97652E-03 Markov E=    -395.0820013     t=     1598.0
Qu        782 E=     -385.8903285291 steps=  431 RMS= 0.99895E-03 Markov E=    -395.0820013     t=     1599.3
Qu        783 E=     -400.5243240429 steps=  991 RMS= 0.97852E-03 Markov E=    -395.0820013     t=     1603.6
Qu        784 E=     -389.8376582005 steps=  474 RMS= 0.86559E-03 Markov E=    -400.5243240     t=     1605.1
Qu        785 E=     -390.0291798831 steps=  381 RMS= 0.92507E-03 Markov E=    -400.5243240     t=     1606.1
Qu        786 E=     -379.1442477420 steps=  610 RMS= 0.97198E-03 Markov E=    -400.5243240     t=     1608.3
Qu        787 E=     -400.5243117535 steps=  294 RMS= 0.87093E-03 Markov E=    -400.5243240     t=     1609.1
Qu        788 E=     -387.9111332153 steps=  394 RMS= 0.75233E-03 Markov E=    -400.5243118     t=     1610.2
Qu        789 E=     -398.9736851944 steps=  325 RMS= 0.82968E-03 Markov E=    -400.5243118     t=     1611.1
Qu        790 E=     -399.9751684283 steps=  353 RMS= 0.75876E-03 Markov E=    -400.5243118     t=     1612.1
Qu        791 E=     -399.9751645128 steps=  323 RMS= 0.93049E-03 Markov E=    -399.9751684     t=     1612.9
Qu        792 E=     -400.5243254421 steps=  510 RMS= 0.85857E-03 Markov E=    -399.9751645     t=     1614.7
Qu        793 E=     -387.1636231361 steps=  614 RMS= 0.63197E-03 Markov E=    -400.5243254     t=     1616.9
Qu        794 E=     -396.3293352497 steps=  295 RMS= 0.96354E-03 Markov E=    -400.5243254     t=     1617.7
Qu        795 E=     -396.3293419832 steps=  377 RMS= 0.69382E-03 Markov E=    -400.5243254     t=     1618.8
Qu        796 E=     -398.9736826946 steps=  474 RMS= 0.92842E-03 Markov E=    -400.5243254     t=     1620.4
Qu        797 E=     -400.5243182340 steps=  272 RMS= 0.89929E-03 Markov E=    -400.5243254     t=     1621.0
Qu        798 E=     -399.9751507429 steps=  456 RMS= 0.91103E-03 Markov E=    -400.5243182     t=     1622.5
Qu        799 E=     -399.9751585242 steps=  299 RMS= 0.84128E-03 Markov E=    -399.9751507     t=     1623.3
Qu        800 E=     -381.3111559266 steps=  569 RMS= 0.97470E-03 Markov E=    -399.9751585     t=     1625.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu        801 E=     -389.0677015891 steps=  417 RMS= 0.78828E-03 Markov E=    -399.9751585     t=     1626.5
Qu        802 E=     -379.1105566816 steps=  523 RMS= 0.90965E-03 Markov E=    -399.9751585     t=     1628.3
Qu        803 E=     -382.7197180867 steps=  471 RMS= 0.94704E-03 Markov E=    -399.9751585     t=     1629.8
Qu        804 E=     -389.0217540758 steps=  308 RMS= 0.94830E-03 Markov E=    -399.9751585     t=     1630.6
Qu        805 E=     -381.6736813739 steps=  716 RMS= 0.97435E-03 Markov E=    -399.9751585     t=     1633.4
Qu        806 E=     -384.0303003060 steps=  432 RMS= 0.98990E-03 Markov E=    -399.9751585     t=     1634.6
Qu        807 E=     -388.1122490968 steps=  297 RMS= 0.99368E-03 Markov E=    -399.9751585     t=     1635.4
Qu        808 E=     -399.9751530148 steps=  261 RMS= 0.99477E-03 Markov E=    -399.9751585     t=     1636.0
Qu        809 E=     -381.9964841884 steps=  694 RMS= 0.85483E-03 Markov E=    -399.9751530     t=     1638.8
Qu        810 E=     -382.8445985833 steps=  541 RMS= 0.79748E-03 Markov E=    -399.9751530     t=     1640.7
Qu        811 E=     -391.8780626782 steps=  386 RMS= 0.99127E-03 Markov E=    -399.9751530     t=     1641.8
Qu        812 E=     -384.2109488312 steps=  823 RMS= 0.86842E-03 Markov E=    -399.9751530     t=     1645.2
Qu        813 E=     -400.5242888717 steps=  282 RMS= 0.99417E-03 Markov E=    -399.9751530     t=     1645.9
Qu        814 E=     -392.7267719576 steps=  312 RMS= 0.98258E-03 Markov E=    -400.5242889     t=     1646.7
Qu        815 E=     -386.8512057348 steps=  453 RMS= 0.76720E-03 Markov E=    -400.5242889     t=     1648.1
Qu        816 E=     -400.5243044073 steps=  289 RMS= 0.93652E-03 Markov E=    -400.5242889     t=     1648.9
Qu        817 E=     -378.7051528968 steps=  680 RMS= 0.82161E-03 Markov E=    -400.5243044     t=     1651.4
Qu        818 E=     -391.8780715068 steps=  317 RMS= 0.98876E-03 Markov E=    -400.5243044     t=     1652.3
Qu        819 E=     -388.2744114627 steps=  417 RMS= 0.97507E-03 Markov E=    -400.5243044     t=     1653.5
Qu        820 E=     -399.9751850490 steps=  925 RMS= 0.87303E-03 Markov E=    -400.5243044     t=     1657.5
Qu        821 E=     -388.7816581386 steps=  504 RMS= 0.94595E-03 Markov E=    -399.9751850     t=     1659.1
Qu        822 E=     -386.4359522650 steps=  516 RMS= 0.98636E-03 Markov E=    -399.9751850     t=     1660.9
Qu        823 E=     -400.5243210749 steps=  345 RMS= 0.80714E-03 Markov E=    -399.9751850     t=     1661.8
Qu        824 E=     -398.9736899674 steps=  439 RMS= 0.97299E-03 Markov E=    -400.5243211     t=     1663.2
Qu        825 E=     -392.2329150441 steps=  405 RMS= 0.88664E-03 Markov E=    -400.5243211     t=     1664.4
Qu        826 E=     -395.4561478245 steps=  349 RMS= 0.93012E-03 Markov E=    -400.5243211     t=     1665.3
Qu        827 E=     -388.2866611919 steps=  746 RMS= 0.91631E-03 Markov E=    -400.5243211     t=     1668.3
Qu        828 E=     -391.8780664612 steps=  444 RMS= 0.85858E-03 Markov E=    -400.5243211     t=     1669.7
Qu        829 E=     -379.1440855085 steps=  621 RMS= 0.80927E-03 Markov E=    -400.5243211     t=     1671.9
Qu        830 E=     -389.3710549252 steps=  440 RMS= 0.99134E-03 Markov E=    -400.5243211     t=     1673.3
Qu        831 E=     -383.6584071576 steps=  735 RMS= 0.95487E-03 Markov E=    -400.5243211     t=     1676.1
Qu        832 E=     -368.3438707120 steps=  717 RMS= 0.96788E-03 Markov E=    -400.5243211     t=     1678.9
Qu        833 E=     -388.7529938717 steps=  563 RMS= 0.84566E-03 Markov E=    -400.5243211     t=     1680.9
Qu        834 E=     -392.5563641099 steps=  307 RMS= 0.92321E-03 Markov E=    -400.5243211     t=     1681.7
Qu        835 E=     -389.2260714381 steps=  392 RMS= 0.89429E-03 Markov E=    -400.5243211     t=     1682.9
Qu        836 E=     -390.0534290272 steps=  348 RMS= 0.91398E-03 Markov E=    -400.5243211     t=     1683.8
Qu        837 E=     -364.3703024616 steps=  522 RMS= 0.67247E-03 Markov E=    -400.5243211     t=     1685.6
Qu        838 E=     -383.4057717748 steps=  760 RMS= 0.68906E-03 Markov E=    -400.5243211     t=     1688.8
Qu        839 E=     -392.4286959379 steps=  498 RMS= 0.97455E-03 Markov E=    -400.5243211     t=     1690.4
Qu        840 E=     -382.4804708125 steps=  759 RMS= 0.66214E-03 Markov E=    -400.5243211     t=     1693.6
Qu        841 E=     -400.5243173575 steps=  422 RMS= 0.75100E-03 Markov E=    -400.5243211     t=     1695.6
Qu        842 E=     -393.1901054518 steps=  384 RMS= 0.86822E-03 Markov E=    -400.5243174     t=     1697.2
Qu        843 E=     -394.0217256115 steps=  456 RMS= 0.81605E-03 Markov E=    -400.5243174     t=     1699.0
Qu        844 E=     -374.2496655195 steps=  528 RMS= 0.92727E-03 Markov E=    -400.5243174     t=     1701.3
Qu        845 E=     -388.4105743580 steps=  901 RMS= 0.96413E-03 Markov E=    -400.5243174     t=     1705.5
Qu        846 E=     -392.7268167391 steps=  525 RMS= 0.75308E-03 Markov E=    -400.5243174     t=     1707.4
Qu        847 E=     -377.0726383865 steps=  428 RMS= 0.99797E-03 Markov E=    -400.5243174     t=     1708.7
Qu        848 E=     -394.7755535952 steps=  489 RMS= 0.98979E-03 Markov E=    -400.5243174     t=     1710.3
Qu        849 E=     -396.3293153500 steps=  328 RMS= 0.95959E-03 Markov E=    -400.5243174     t=     1711.2
Qu        850 E=     -399.9751701513 steps=  269 RMS= 0.90642E-03 Markov E=    -400.5243174     t=     1711.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu        851 E=     -382.7787145241 steps=  819 RMS= 0.87560E-03 Markov E=    -399.9751702     t=     1715.3
Qu        852 E=     -381.5107101416 steps=  717 RMS= 0.71585E-03 Markov E=    -399.9751702     t=     1718.2
Qu        853 E=     -396.3293249478 steps=  331 RMS= 0.95392E-03 Markov E=    -399.9751702     t=     1719.1
Qu        854 E=     -391.5878504363 steps=  342 RMS= 0.79086E-03 Markov E=    -399.9751702     t=     1720.0
Qu        855 E=     -399.9751701367 steps=  272 RMS= 0.89576E-03 Markov E=    -399.9751702     t=     1720.7
Qu        856 E=     -374.6743437281 steps=  409 RMS= 0.98141E-03 Markov E=    -399.9751701     t=     1721.9
Qu        857 E=     -381.3117842821 steps=  801 RMS= 0.77614E-03 Markov E=    -399.9751701     t=     1725.1
Qu        858 E=     -395.9765384624 steps=  427 RMS= 0.81771E-03 Markov E=    -399.9751701     t=     1726.6
Qu        859 E=     -399.9751621895 steps=  388 RMS= 0.85534E-03 Markov E=    -395.9765385     t=     1727.8
Qu        860 E=     -396.3293281849 steps=  306 RMS= 0.87893E-03 Markov E=    -399.9751622     t=     1728.5
Qu        861 E=     -392.2995327011 steps=  348 RMS= 0.87711E-03 Markov E=    -396.3293282     t=     1729.5
Qu        862 E=     -389.0217223243 steps=  320 RMS= 0.95496E-03 Markov E=    -396.3293282     t=     1730.4
Qu        863 E=     -390.0660751824 steps=  458 RMS= 0.93699E-03 Markov E=    -396.3293282     t=     1731.8
Qu        864 E=     -392.1711829506 steps=  562 RMS= 0.97293E-03 Markov E=    -396.3293282     t=     1733.8
Qu        865 E=     -395.8092200608 steps=  404 RMS= 0.99060E-03 Markov E=    -396.3293282     t=     1735.0
Qu        866 E=     -396.3293191000 steps=  264 RMS= 0.98955E-03 Markov E=    -395.8092201     t=     1735.6
Qu        867 E=     -400.5243222762 steps=  327 RMS= 0.61953E-03 Markov E=    -396.3293191     t=     1736.5
Qu        868 E=     -400.5243183077 steps=  435 RMS= 0.95882E-03 Markov E=    -400.5243223     t=     1737.9
Qu        869 E=     -387.4816881527 steps=  450 RMS= 0.88369E-03 Markov E=    -400.5243183     t=     1739.3
Qu        870 E=     -400.5243149669 steps=  287 RMS= 0.86650E-03 Markov E=    -400.5243183     t=     1740.0
Qu        871 E=     -392.7268080944 steps=  349 RMS= 0.72960E-03 Markov E=    -400.5243150     t=     1741.0
Qu        872 E=     -400.5243239691 steps=  242 RMS= 0.86617E-03 Markov E=    -400.5243150     t=     1741.6
Qu        873 E=     -381.9749025720 steps=  979 RMS= 0.80993E-03 Markov E=    -400.5243240     t=     1745.7
Qu        874 E=     -378.6069944259 steps=  732 RMS= 0.43661E-03 Markov E=    -400.5243240     t=     1748.7
Qu        875 E=     -392.7268205086 steps=  344 RMS= 0.66604E-03 Markov E=    -400.5243240     t=     1749.6
Qu        876 E=     -397.6581139957 steps=  304 RMS= 0.82753E-03 Markov E=    -400.5243240     t=     1750.4
Qu        877 E=     -386.6128052998 steps=  835 RMS= 0.91748E-03 Markov E=    -400.5243240     t=     1753.8
Qu        878 E=     -386.1780401789 steps=  513 RMS= 0.98232E-03 Markov E=    -400.5243240     t=     1755.6
Qu        879 E=     -396.1003108854 steps=  361 RMS= 0.95542E-03 Markov E=    -400.5243240     t=     1756.6
Qu        880 E=     -392.2995437668 steps=  403 RMS= 0.86941E-03 Markov E=    -396.1003109     t=     1757.8
Qu        881 E=     -394.8322907719 steps=  340 RMS= 0.97817E-03 Markov E=    -396.1003109     t=     1758.7
Qu        882 E=     -372.9494772009 steps=  730 RMS= 0.73992E-03 Markov E=    -396.1003109     t=     1761.4
Qu        883 E=     -373.1653384892 steps=  741 RMS= 0.84317E-03 Markov E=    -396.1003109     t=     1764.4
Qu        884 E=     -399.2404877973 steps=  326 RMS= 0.86769E-03 Markov E=    -396.1003109     t=     1765.3
Qu        885 E=     -381.6464578570 steps=  598 RMS= 0.88464E-03 Markov E=    -399.2404878     t=     1767.4
Qu        886 E=     -376.5623432166 steps=  512 RMS= 0.96738E-03 Markov E=    -399.2404878     t=     1769.2
Qu        887 E=     -383.2120787305 steps=  667 RMS= 0.94391E-03 Markov E=    -399.2404878     t=     1771.7
Qu        888 E=     -396.3293380683 steps=  319 RMS= 0.88689E-03 Markov E=    -399.2404878     t=     1772.5
Qu        889 E=     -382.4828473826 steps=  444 RMS= 0.95056E-03 Markov E=    -396.3293381     t=     1773.9
Qu        890 E=     -383.2120569634 steps=  583 RMS= 0.93843E-03 Markov E=    -396.3293381     t=     1776.0
Qu        891 E=     -385.1541015295 steps=  408 RMS= 0.94941E-03 Markov E=    -396.3293381     t=     1777.2
Qu        892 E=     -385.3603245133 steps=  421 RMS= 0.99601E-03 Markov E=    -396.3293381     t=     1778.5
Qu        893 E=     -391.7541554684 steps=  662 RMS= 0.98941E-03 Markov E=    -396.3293381     t=     1781.0
Qu        894 E=     -395.8092257096 steps=  305 RMS= 0.84600E-03 Markov E=    -396.3293381     t=     1781.8
Qu        895 E=     -395.8092300295 steps=  292 RMS= 0.79341E-03 Markov E=    -395.8092257     t=     1782.6
Qu        896 E=     -391.7358628594 steps=  410 RMS= 0.96848E-03 Markov E=    -395.8092300     t=     1783.8
Qu        897 E=     -394.3505730431 steps=  600 RMS= 0.99788E-03 Markov E=    -395.8092300     t=     1786.1
Qu        898 E=     -398.3749139533 steps=  347 RMS= 0.99577E-03 Markov E=    -395.8092300     t=     1787.0
Qu        899 E=     -398.3748824264 steps=  348 RMS= 0.86768E-03 Markov E=    -398.3749140     t=     1788.0
Qu        900 E=     -379.1107475860 steps=  644 RMS= 0.97259E-03 Markov E=    -398.3748824     t=     1790.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu        901 E=     -398.9736381744 steps=  314 RMS= 0.97553E-03 Markov E=    -398.3748824     t=     1791.3
Qu        902 E=     -395.8092226681 steps=  324 RMS= 0.82532E-03 Markov E=    -398.9736382     t=     1792.1
Qu        903 E=     -391.8780629530 steps=  316 RMS= 0.99924E-03 Markov E=    -395.8092227     t=     1793.0
Qu        904 E=     -379.8256827091 steps=  943 RMS= 0.89368E-03 Markov E=    -391.8780630     t=     1796.9
Qu        905 E=     -383.6346449168 steps=  477 RMS= 0.76459E-03 Markov E=    -391.8780630     t=     1798.4
Qu        906 E=     -386.4060621862 steps=  470 RMS= 0.97047E-03 Markov E=    -391.8780630     t=     1799.9
Qu        907 E=     -391.8780711720 steps=  352 RMS= 0.98284E-03 Markov E=    -391.8780630     t=     1800.9
Qu        908 E=     -383.2543021657 steps= 1073 RMS= 0.62888E-03 Markov E=    -391.8780712     t=     1805.3
Qu        909 E=     -379.0982442389 steps=  716 RMS= 0.83355E-03 Markov E=    -391.8780712     t=     1808.1
Qu        910 E=     -386.8134612629 steps=  452 RMS= 0.96249E-03 Markov E=    -391.8780712     t=     1809.5
Qu        911 E=     -391.8780693860 steps=  327 RMS= 0.99909E-03 Markov E=    -391.8780712     t=     1810.3
Qu        912 E=     -387.4816993662 steps=  710 RMS= 0.71946E-03 Markov E=    -391.8780694     t=     1813.1
Qu        913 E=     -391.4695688877 steps=  539 RMS= 0.98421E-03 Markov E=    -391.8780694     t=     1814.9
Qu        914 E=     -391.4225634732 steps=  389 RMS= 0.64868E-03 Markov E=    -391.4695689     t=     1816.0
Qu        915 E=     -391.4225654945 steps=  341 RMS= 0.85633E-03 Markov E=    -391.4225635     t=     1816.9
Qu        916 E=     -384.2583430836 steps=  623 RMS= 0.79255E-03 Markov E=    -391.4225655     t=     1819.2
Qu        917 E=     -391.4225594213 steps=  460 RMS= 0.73118E-03 Markov E=    -391.4225655     t=     1820.7
Qu        918 E=     -385.1105283073 steps=  635 RMS= 0.99273E-03 Markov E=    -391.4225594     t=     1823.0
Qu        919 E=     -390.2384925404 steps=  383 RMS= 0.90811E-03 Markov E=    -391.4225594     t=     1824.1
Qu        920 E=     -384.5531846581 steps=  723 RMS= 0.99941E-03 Markov E=    -390.2384925     t=     1826.9
Qu        921 E=     -390.2384560280 steps=  294 RMS= 0.90880E-03 Markov E=    -390.2384925     t=     1827.6
Qu        922 E=     -387.1440004715 steps=  407 RMS= 0.73052E-03 Markov E=    -390.2384560     t=     1828.8
Qu        923 E=     -391.4225671974 steps=  398 RMS= 0.77384E-03 Markov E=    -390.2384560     t=     1829.9
Qu        924 E=     -379.0350691577 steps=  699 RMS= 0.70499E-03 Markov E=    -391.4225672     t=     1832.6
Qu        925 E=     -386.1125761501 steps=  500 RMS= 0.88292E-03 Markov E=    -391.4225672     t=     1834.2
Qu        926 E=     -390.5147702627 steps=  441 RMS= 0.99319E-03 Markov E=    -391.4225672     t=     1835.6
Qu        927 E=     -390.5147718913 steps=  371 RMS= 0.85807E-03 Markov E=    -390.5147703     t=     1836.6
Qu        928 E=     -392.3573667292 steps=  868 RMS= 0.86344E-03 Markov E=    -390.5147719     t=     1840.2
Qu        929 E=     -381.0140225480 steps=  738 RMS= 0.78689E-03 Markov E=    -392.3573667     t=     1843.1
Qu        930 E=     -383.7915793607 steps=  822 RMS= 0.89067E-03 Markov E=    -392.3573667     t=     1846.5
Qu        931 E=     -392.3573528590 steps=  251 RMS= 0.96948E-03 Markov E=    -392.3573667     t=     1847.1
Qu        932 E=     -387.2682188563 steps=  356 RMS= 0.59102E-03 Markov E=    -392.3573529     t=     1848.1
Qu        933 E=     -387.1696070228 steps=  553 RMS= 0.81848E-03 Markov E=    -392.3573529     t=     1850.1
Qu        934 E=     -382.1793227920 steps=  687 RMS= 0.79395E-03 Markov E=    -392.3573529     t=     1852.7
Qu        935 E=     -388.8315032596 steps=  395 RMS= 0.96301E-03 Markov E=    -392.3573529     t=     1853.8
Qu        936 E=     -388.8471271569 steps=  465 RMS= 0.99648E-03 Markov E=    -392.3573529     t=     1855.3
Qu        937 E=     -380.2328163961 steps=  659 RMS= 0.92953E-03 Markov E=    -388.8471272     t=     1857.7
Qu        938 E=     -386.9871692633 steps=  630 RMS= 0.99549E-03 Markov E=    -388.8471272     t=     1860.0
Qu        939 E=     -388.8471651876 steps=  663 RMS= 0.99223E-03 Markov E=    -388.8471272     t=     1862.5
Qu        940 E=     -382.0314430747 steps=  445 RMS= 0.70815E-03 Markov E=    -388.8471652     t=     1863.8
Qu        941 E=     -388.8471373885 steps=  334 RMS= 0.87997E-03 Markov E=    -388.8471652     t=     1864.7
Qu        942 E=     -388.8471599448 steps=  632 RMS= 0.88466E-03 Markov E=    -388.8471374     t=     1867.1
Qu        943 E=     -379.4146616548 steps=  674 RMS= 0.80784E-03 Markov E=    -388.8471599     t=     1869.6
Qu        944 E=     -385.6406086864 steps=  476 RMS= 0.98297E-03 Markov E=    -388.8471599     t=     1871.1
Qu        945 E=     -385.5274185722 steps=  434 RMS= 0.83309E-03 Markov E=    -385.6406087     t=     1872.4
Qu        946 E=     -381.6270388240 steps=  397 RMS= 0.96271E-03 Markov E=    -385.5274186     t=     1873.6
Qu        947 E=     -385.4400900764 steps=  637 RMS= 0.99193E-03 Markov E=    -385.5274186     t=     1876.0
Qu        948 E=     -378.9336435427 steps=  435 RMS= 0.81392E-03 Markov E=    -385.4400901     t=     1877.3
Qu        949 E=     -385.4400780658 steps=  470 RMS= 0.95951E-03 Markov E=    -385.4400901     t=     1878.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench     950  did not converge
Qu        950 E=   553749.8356422868 steps= 7849 RMS= 0.33565E-02 Markov E=    -385.4400781     t=     1921.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu        951 E=     -385.0121440020 steps=  348 RMS= 0.99063E-03 Markov E=    -385.4400781     t=     1922.9
Qu        952 E=     -380.8101311823 steps=  461 RMS= 0.92123E-03 Markov E=    -385.0121440     t=     1924.3
Qu        953 E=     -385.0121643860 steps=  359 RMS= 0.96385E-03 Markov E=    -385.0121440     t=     1925.3
Qu        954 E=     -379.2193598328 steps=  672 RMS= 0.95965E-03 Markov E=    -385.0121644     t=     1927.8
Qu        955 E=     -385.0121733814 steps=  538 RMS= 0.86449E-03 Markov E=    -385.0121644     t=     1929.6
Qu        956 E=     -385.0894438787 steps=  673 RMS= 0.79485E-03 Markov E=    -385.0121734     t=     1932.2
Qu        957 E=     -383.3721505018 steps=  542 RMS= 0.96827E-03 Markov E=    -385.0894439     t=     1934.1
Qu        958 E=     -385.0894251816 steps=  453 RMS= 0.96867E-03 Markov E=    -383.3721505     t=     1935.5
Qu        959 E=     -376.1675648296 steps=  416 RMS= 0.98661E-03 Markov E=    -385.0894252     t=     1936.7
Qu        960 E=     -384.5110607089 steps=  632 RMS= 0.91922E-03 Markov E=    -385.0894252     t=     1939.0
Qu        961 E=     -384.5111770329 steps=  616 RMS= 0.79690E-03 Markov E=    -384.5110607     t=     1941.2
Qu        962 E=     -386.4379782004 steps=  508 RMS= 0.96123E-03 Markov E=    -384.5111770     t=     1942.9
Qu        963 E=     -387.9434776877 steps=  376 RMS= 0.85435E-03 Markov E=    -386.4379782     t=     1943.9
Qu        964 E=     -371.5710900287 steps=  459 RMS= 0.96358E-03 Markov E=    -387.9434777     t=     1945.4
Qu        965 E=     -391.8322292943 steps=  375 RMS= 0.92614E-03 Markov E=    -387.9434777     t=     1946.4
Qu        966 E=     -384.8179685090 steps=  635 RMS= 0.96105E-03 Markov E=    -391.8322293     t=     1948.8
Qu        967 E=     -390.2137768621 steps= 1203 RMS= 0.86323E-03 Markov E=    -391.8322293     t=     1954.0
Qu        968 E=     -391.8321978119 steps=  390 RMS= 0.99131E-03 Markov E=    -390.2137769     t=     1955.3
Qu        969 E=     -391.8322557664 steps=  407 RMS= 0.90503E-03 Markov E=    -391.8321978     t=     1956.5
Qu        970 E=     -387.8718386300 steps=  488 RMS= 0.89956E-03 Markov E=    -391.8322558     t=     1958.1
Qu        971 E=     -383.0108063438 steps=  560 RMS= 0.90300E-03 Markov E=    -391.8322558     t=     1960.1
Qu        972 E=     -381.5116382488 steps=  983 RMS= 0.98900E-03 Markov E=    -391.8322558     t=     1964.3
Qu        973 E=     2946.2071266174 steps=  812 RMS= 0.86463E-03 Markov E=    -391.8322558     t=     1967.7
Qu        974 E=     -384.7885175757 steps=  398 RMS= 0.73270E-03 Markov E=    -391.8322558     t=     1968.8
Qu        975 E=     -386.0531815998 steps=  648 RMS= 0.47723E-03 Markov E=    -391.8322558     t=     1971.3
Qu        976 E=     -386.3075021484 steps=  777 RMS= 0.98824E-03 Markov E=    -391.8322558     t=     1974.4
Qu        977 E=     -391.8322758406 steps=  446 RMS= 0.72969E-03 Markov E=    -391.8322558     t=     1975.7
Qu        978 E=     -387.6427178029 steps=  802 RMS= 0.88407E-03 Markov E=    -391.8322758     t=     1978.9
Qu        979 E=     -391.8322496980 steps=  355 RMS= 0.86454E-03 Markov E=    -391.8322758     t=     1979.8
Qu        980 E=     -384.4432126894 steps=  980 RMS= 0.72498E-03 Markov E=    -391.8322497     t=     1984.0
Qu        981 E=     -391.8322702030 steps=  371 RMS= 0.95751E-03 Markov E=    -391.8322497     t=     1985.1
Qu        982 E=     -386.4378176186 steps=  628 RMS= 0.99961E-03 Markov E=    -391.8322702     t=     1987.4
Qu        983 E=     -385.1128116622 steps=  662 RMS= 0.98718E-03 Markov E=    -391.8322702     t=     1990.0
Qu        984 E=     -388.9513332782 steps=  405 RMS= 0.64885E-03 Markov E=    -391.8322702     t=     1991.2
Qu        985 E=     -387.8717697561 steps=  419 RMS= 0.80370E-03 Markov E=    -391.8322702     t=     1992.5
Qu        986 E=     -391.8322772431 steps=  400 RMS= 0.94689E-03 Markov E=    -391.8322702     t=     1993.7
Qu        987 E=     -381.5539510613 steps=  458 RMS= 0.97138E-03 Markov E=    -391.8322772     t=     1995.2
Qu        988 E=     -378.4523122278 steps=  488 RMS= 0.93769E-03 Markov E=    -391.8322772     t=     1996.8
Qu        989 E=     -385.1262527369 steps=  533 RMS= 0.91938E-03 Markov E=    -391.8322772     t=     1998.7
Qu        990 E=     -392.8554395555 steps=  774 RMS= 0.92910E-03 Markov E=    -391.8322772     t=     2001.8
Qu        991 E=     -388.9843221992 steps=  411 RMS= 0.97621E-03 Markov E=    -392.8554396     t=     2003.0
Qu        992 E=     -387.1439985502 steps=  431 RMS= 0.98757E-03 Markov E=    -392.8554396     t=     2004.4
Qu        993 E=     -389.2971544834 steps=  407 RMS= 0.96138E-03 Markov E=    -392.8554396     t=     2005.6
Qu        994 E=     -393.6520400030 steps=  433 RMS= 0.99833E-03 Markov E=    -392.8554396     t=     2007.0
Qu        995 E=     -393.6520462766 steps=  602 RMS= 0.97612E-03 Markov E=    -393.6520400     t=     2009.3
Qu        996 E=     -392.9008501189 steps=  408 RMS= 0.90532E-03 Markov E=    -393.6520463     t=     2010.6
Qu        997 E=     -382.7831867598 steps=  772 RMS= 0.81798E-03 Markov E=    -393.6520463     t=     2013.8
Qu        998 E=     -377.0445080550 steps=  685 RMS= 0.87293E-03 Markov E=    -393.6520463     t=     2016.6
Qu        999 E=     -385.5462322635 steps= 1075 RMS= 0.88806E-03 Markov E=    -393.6520463     t=     2021.4
Qu       1000 E=     -380.7626599138 steps=  442 RMS= 0.80780E-03 Markov E=    -393.6520463     t=     2022.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu       1001 E=     -393.6520394194 steps=  416 RMS= 0.98317E-03 Markov E=    -393.6520463     t=     2024.2
Qu       1002 E=     -388.6671552926 steps=  768 RMS= 0.99044E-03 Markov E=    -393.6520394     t=     2027.4
Qu       1003 E=     -389.7612420628 steps=  487 RMS= 0.87052E-03 Markov E=    -393.6520394     t=     2029.1
Qu       1004 E=     -385.8727976126 steps=  478 RMS= 0.84902E-03 Markov E=    -389.7612421     t=     2030.7
Qu       1005 E=     -392.2296030157 steps=  584 RMS= 0.90738E-03 Markov E=    -389.7612421     t=     2033.0
Qu       1006 E=     -386.5427196384 steps=  502 RMS= 0.92737E-03 Markov E=    -392.2296030     t=     2034.7
Qu       1007 E=     -379.0712379250 steps=  866 RMS= 0.94553E-03 Markov E=    -392.2296030     t=     2038.6
Qu       1008 E=     -388.4180342989 steps=  340 RMS= 0.95793E-03 Markov E=    -392.2296030     t=     2039.5
Qu       1009 E=     -387.1662450713 steps=  499 RMS= 0.90111E-03 Markov E=    -388.4180343     t=     2041.3
Qu       1010 E=     -388.0015468891 steps=  593 RMS= 0.83776E-03 Markov E=    -388.4180343     t=     2043.5
Qu       1011 E=     -388.0015126422 steps=  285 RMS= 0.88857E-03 Markov E=    -388.0015469     t=     2044.2
Qu       1012 E=     -387.9447352483 steps=  819 RMS= 0.96242E-03 Markov E=    -388.0015126     t=     2047.8
Qu       1013 E=     -383.2206908811 steps=  447 RMS= 0.74741E-03 Markov E=    -387.9447352     t=     2049.2
Qu       1014 E=     -375.2759606471 steps=  741 RMS= 0.93669E-03 Markov E=    -387.9447352     t=     2052.2
Qu       1015 E=     -384.9392988964 steps=  628 RMS= 0.90928E-03 Markov E=    -387.9447352     t=     2054.6
Qu       1016 E=     -386.0813551113 steps=  456 RMS= 0.98568E-03 Markov E=    -387.9447352     t=     2056.1
Qu       1017 E=     -387.1805826051 steps=  401 RMS= 0.79924E-03 Markov E=    -387.9447352     t=     2057.2
Qu       1018 E=     -387.9447511144 steps=  491 RMS= 0.68027E-03 Markov E=    -387.1805826     t=     2058.9
Qu       1019 E=     -387.9447212039 steps=  484 RMS= 0.69560E-03 Markov E=    -387.9447511     t=     2060.5
Qu       1020 E=     -381.9404762185 steps=  750 RMS= 0.40340E-03 Markov E=    -387.9447212     t=     2063.4
Qu       1021 E=     -387.8859982038 steps=  344 RMS= 0.97546E-03 Markov E=    -387.9447212     t=     2064.4
Qu       1022 E=     -384.3936981299 steps=  706 RMS= 0.70461E-03 Markov E=    -387.8859982     t=     2067.2
Qu       1023 E=     -366.4162042908 steps=  510 RMS= 0.86655E-03 Markov E=    -387.8859982     t=     2068.9
Qu       1024 E=     -371.8046661579 steps=  950 RMS= 0.82684E-03 Markov E=    -387.8859982     t=     2073.1
Qu       1025 E=     -387.8860623132 steps=  385 RMS= 0.98302E-03 Markov E=    -387.8859982     t=     2074.2
Qu       1026 E=     -383.8338742786 steps=  691 RMS= 0.97241E-03 Markov E=    -387.8860623     t=     2077.1
Qu       1027 E=     -386.9742082634 steps=  635 RMS= 0.84821E-03 Markov E=    -387.8860623     t=     2079.5
Qu       1028 E=     -386.9741821581 steps=  341 RMS= 0.88666E-03 Markov E=    -386.9742083     t=     2080.4
Qu       1029 E=     -366.2580387953 steps=  544 RMS= 0.98090E-03 Markov E=    -386.9741822     t=     2082.3
Qu       1030 E=     -386.3750228442 steps=  348 RMS= 0.97530E-03 Markov E=    -386.9741822     t=     2083.3
Qu       1031 E=     -377.6279263451 steps=  694 RMS= 0.87129E-03 Markov E=    -386.3750228     t=     2086.1
Qu       1032 E=     -376.1744601125 steps=  621 RMS= 0.92206E-03 Markov E=    -386.3750228     t=     2088.4
Qu       1033 E=     -376.3004446485 steps=  807 RMS= 0.95744E-03 Markov E=    -386.3750228     t=     2091.8
Qu       1034 E=     -386.3750723183 steps=  606 RMS= 0.75061E-03 Markov E=    -386.3750228     t=     2094.1
Qu       1035 E=     -386.9741990938 steps=  406 RMS= 0.95478E-03 Markov E=    -386.3750723     t=     2095.3
Qu       1036 E=     -384.5116238820 steps=  385 RMS= 0.94651E-03 Markov E=    -386.9741991     t=     2096.4
Qu       1037 E=     -386.3750648656 steps=  353 RMS= 0.91388E-03 Markov E=    -386.9741991     t=     2097.4
Qu       1038 E=     -370.4082653574 steps=  871 RMS= 0.88712E-03 Markov E=    -386.3750649     t=     2101.2
Qu       1039 E=     -377.9089258648 steps=  754 RMS= 0.87002E-03 Markov E=    -386.3750649     t=     2104.1
Qu       1040 E=     -377.9089858908 steps=  654 RMS= 0.64638E-03 Markov E=    -386.3750649     t=     2106.6
Qu       1041 E=     -378.0231480446 steps=  396 RMS= 0.86370E-03 Markov E=    -386.3750649     t=     2107.8
Qu       1042 E=     -376.3005720081 steps= 1053 RMS= 0.78934E-03 Markov E=    -386.3750649     t=     2112.6
Qu       1043 E=     -386.9742159145 steps=  705 RMS= 0.94896E-03 Markov E=    -386.3750649     t=     2115.4
Qu       1044 E=     -377.2869128877 steps=  733 RMS= 0.96812E-03 Markov E=    -386.9742159     t=     2118.4
Qu       1045 E=     -386.3750279489 steps=  379 RMS= 0.91984E-03 Markov E=    -386.9742159     t=     2119.5
Qu       1046 E=     -384.3202952169 steps=  754 RMS= 0.74463E-03 Markov E=    -386.3750279     t=     2122.8
Qu       1047 E=     -378.3811783096 steps=  679 RMS= 0.97003E-03 Markov E=    -386.3750279     t=     2125.5
Qu       1048 E=     -380.2016724816 steps=  766 RMS= 0.81366E-03 Markov E=    -386.3750279     t=     2128.7
Qu       1049 E=     -386.3750499384 steps=  348 RMS= 0.93656E-03 Markov E=    -386.3750279     t=     2129.6
Qu       1050 E=     -386.3750731831 steps=  448 RMS= 0.68117E-03 Markov E=    -386.3750499     t=     2131.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu       1051 E=     -370.7492139496 steps=  693 RMS= 0.84451E-03 Markov E=    -386.3750732     t=     2134.0
Qu       1052 E=     -380.2015496353 steps=  750 RMS= 0.96225E-03 Markov E=    -386.3750732     t=     2137.1
Qu       1053 E=     -386.3750649932 steps=  547 RMS= 0.89729E-03 Markov E=    -386.3750732     t=     2139.0
Qu       1054 E=     -389.8175478072 steps=  662 RMS= 0.96154E-03 Markov E=    -386.3750650     t=     2141.7
Qu       1055 E=     -377.7020274131 steps=  387 RMS= 0.95436E-03 Markov E=    -389.8175478     t=     2142.8
Qu       1056 E=     -389.8175175237 steps=  232 RMS= 0.98072E-03 Markov E=    -389.8175478     t=     2143.4
Qu       1057 E=     -386.4177722771 steps=  506 RMS= 0.99551E-03 Markov E=    -389.8175175     t=     2145.2
Qu       1058 E=     -386.2784043000 steps=  617 RMS= 0.89093E-03 Markov E=    -389.8175175     t=     2147.5
Qu       1059 E=     -389.8175492835 steps=  455 RMS= 0.77223E-03 Markov E=    -389.8175175     t=     2149.0
Qu       1060 E=     -383.8390190777 steps=  442 RMS= 0.86208E-03 Markov E=    -389.8175493     t=     2150.4
Qu       1061 E=     -389.8175371367 steps=  410 RMS= 0.77731E-03 Markov E=    -389.8175493     t=     2151.7
Qu       1062 E=     -371.6572828490 steps=  670 RMS= 0.88103E-03 Markov E=    -389.8175371     t=     2154.3
Qu       1063 E=     -380.2284988484 steps=  392 RMS= 0.71842E-03 Markov E=    -389.8175371     t=     2155.5
Qu       1064 E=     -383.9645352938 steps=  442 RMS= 0.96295E-03 Markov E=    -389.8175371     t=     2156.9
Qu       1065 E=     -389.8175365233 steps=  323 RMS= 0.94946E-03 Markov E=    -389.8175371     t=     2157.8
Qu       1066 E=     -380.6313829702 steps=  551 RMS= 0.84101E-03 Markov E=    -389.8175365     t=     2159.8
Qu       1067 E=     -386.4110810990 steps=  569 RMS= 0.96534E-03 Markov E=    -389.8175365     t=     2161.8
Qu       1068 E=     -387.7428355604 steps=  501 RMS= 0.89522E-03 Markov E=    -389.8175365     t=     2163.6
Qu       1069 E=     -372.0076175037 steps=  770 RMS= 0.76954E-03 Markov E=    -387.7428356     t=     2166.8
Qu       1070 E=     -381.8145307315 steps=  875 RMS= 0.69177E-03 Markov E=    -387.7428356     t=     2170.8
Qu       1071 E=     -385.6457986837 steps=  645 RMS= 0.96849E-03 Markov E=    -387.7428356     t=     2173.4
Qu       1072 E=     -378.6182284591 steps=  750 RMS= 0.80335E-03 Markov E=    -387.7428356     t=     2176.4
Qu       1073 E=     -390.7463499155 steps=  346 RMS= 0.99503E-03 Markov E=    -387.7428356     t=     2177.4
Qu       1074 E=     -382.3203845125 steps=  837 RMS= 0.88537E-03 Markov E=    -390.7463499     t=     2181.0
Qu       1075 E=     -392.5194890162 steps=  306 RMS= 0.98741E-03 Markov E=    -390.7463499     t=     2181.8
Qu       1076 E=     -392.2240239379 steps=  660 RMS= 0.96990E-03 Markov E=    -392.5194890     t=     2184.4
Qu       1077 E=     -386.6693767934 steps=  461 RMS= 0.65814E-03 Markov E=    -392.2240239     t=     2186.0
Qu       1078 E=     -373.8822839193 steps=  717 RMS= 0.93770E-03 Markov E=    -392.2240239     t=     2188.9
Qu       1079 E=     -375.2769715177 steps=  802 RMS= 0.96603E-03 Markov E=    -392.2240239     t=     2192.2
Qu       1080 E=     -392.2240447825 steps=  354 RMS= 0.92993E-03 Markov E=    -392.2240239     t=     2193.2
Qu       1081 E=     -380.2708121891 steps=  770 RMS= 0.99880E-03 Markov E=    -392.2240448     t=     2196.4
Qu       1082 E=     -392.2240336123 steps=  326 RMS= 0.89104E-03 Markov E=    -392.2240448     t=     2197.3
Qu       1083 E=     -384.5431770549 steps=  425 RMS= 0.97850E-03 Markov E=    -392.2240336     t=     2198.6
Qu       1084 E=     -392.5194848392 steps=  348 RMS= 0.78956E-03 Markov E=    -392.2240336     t=     2199.6
Qu       1085 E=     -392.2240316096 steps=  396 RMS= 0.99862E-03 Markov E=    -392.5194848     t=     2200.8
Qu       1086 E=     -379.9664222256 steps=  735 RMS= 0.94773E-03 Markov E=    -392.5194848     t=     2203.8
Qu       1087 E=     -392.7005224816 steps=  492 RMS= 0.99115E-03 Markov E=    -392.5194848     t=     2205.4
Qu       1088 E=     -376.0126128601 steps=  647 RMS= 0.92968E-03 Markov E=    -392.7005225     t=     2208.0
Qu       1089 E=     -386.1169520377 steps=  531 RMS= 0.93366E-03 Markov E=    -392.7005225     t=     2209.8
Qu       1090 E=     -390.0805214332 steps=  334 RMS= 0.91042E-03 Markov E=    -392.7005225     t=     2210.7
Qu       1091 E=     -379.4412177476 steps=  500 RMS= 0.92058E-03 Markov E=    -392.7005225     t=     2212.4
Qu       1092 E=     -378.6944560477 steps=  431 RMS= 0.85819E-03 Markov E=    -392.7005225     t=     2213.7
Qu       1093 E=     -376.7995470504 steps=  462 RMS= 0.85237E-03 Markov E=    -392.7005225     t=     2215.2
Qu       1094 E=     -392.7005223049 steps=  647 RMS= 0.84302E-03 Markov E=    -392.7005225     t=     2217.7
Qu       1095 E=     -381.3162313234 steps=  489 RMS= 0.95870E-03 Markov E=    -392.7005223     t=     2219.3
Qu       1096 E=     -375.2777558711 steps=  826 RMS= 0.82117E-03 Markov E=    -392.7005223     t=     2222.9
Qu       1097 E=     -390.2156852855 steps=  477 RMS= 0.94297E-03 Markov E=    -392.7005223     t=     2224.5
Qu       1098 E=     -392.7005142907 steps=  428 RMS= 0.97418E-03 Markov E=    -392.7005223     t=     2225.8
Qu       1099 E=     -392.7005190210 steps=  453 RMS= 0.79913E-03 Markov E=    -392.7005143     t=     2227.3
Qu       1100 E=     -392.2240463033 steps=  406 RMS= 0.97581E-03 Markov E=    -392.7005190     t=     2228.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu       1101 E=     -382.6106755250 steps=  585 RMS= 0.98526E-03 Markov E=    -392.2240463     t=     2230.8
Qu       1102 E=     -384.1291352733 steps=  477 RMS= 0.93310E-03 Markov E=    -392.2240463     t=     2232.4
Qu       1103 E=     -392.2240290620 steps=  365 RMS= 0.97235E-03 Markov E=    -392.2240463     t=     2233.5
Qu       1104 E=     -378.2289027665 steps=  632 RMS= 0.92892E-03 Markov E=    -392.2240291     t=     2236.0
Qu       1105 E=     -385.0648074185 steps=  370 RMS= 0.95552E-03 Markov E=    -392.2240291     t=     2237.0
Qu       1106 E=     -392.5195042752 steps=  754 RMS= 0.75883E-03 Markov E=    -392.2240291     t=     2240.3
Qu       1107 E=     -381.3624685993 steps=  775 RMS= 0.67639E-03 Markov E=    -392.5195043     t=     2243.5
Qu       1108 E=     -381.4844568568 steps=  561 RMS= 0.98701E-03 Markov E=    -392.5195043     t=     2245.5
Qu       1109 E=     -383.2312358883 steps=  386 RMS= 0.81496E-03 Markov E=    -392.5195043     t=     2246.7
Qu       1110 E=     -380.7728361030 steps=  450 RMS= 0.96790E-03 Markov E=    -392.5195043     t=     2248.1
Qu       1111 E=     -392.2240504853 steps=  395 RMS= 0.72494E-03 Markov E=    -392.5195043     t=     2249.3
Qu       1112 E=     -377.0938055980 steps=  618 RMS= 0.95139E-03 Markov E=    -392.2240505     t=     2251.7
Qu       1113 E=     -392.7005003592 steps=  362 RMS= 0.83733E-03 Markov E=    -392.2240505     t=     2252.7
Qu       1114 E=     -386.3005956558 steps=  345 RMS= 0.87616E-03 Markov E=    -392.7005004     t=     2253.7
Qu       1115 E=     -392.8139903640 steps=  411 RMS= 0.78342E-03 Markov E=    -392.7005004     t=     2254.9
Qu       1116 E=     -381.5025909314 steps=  475 RMS= 0.92919E-03 Markov E=    -392.8139904     t=     2256.5
Qu       1117 E=     -388.9002212431 steps=  469 RMS= 0.95256E-03 Markov E=    -392.8139904     t=     2258.0
Qu       1118 E=     -392.8139662249 steps=  308 RMS= 0.98781E-03 Markov E=    -392.8139904     t=     2258.8
Qu       1119 E=     -392.7005039099 steps=  317 RMS= 0.99016E-03 Markov E=    -392.8139662     t=     2259.7
Qu       1120 E=     -377.7027102115 steps=  645 RMS= 0.78724E-03 Markov E=    -392.7005039     t=     2262.2
Qu       1121 E=     -392.7005023915 steps=  646 RMS= 0.89249E-03 Markov E=    -392.7005039     t=     2264.8
Qu       1122 E=     -376.6218996349 steps=  834 RMS= 0.89717E-03 Markov E=    -392.7005024     t=     2268.5
Qu       1123 E=     -392.7005192455 steps=  457 RMS= 0.95495E-03 Markov E=    -392.7005024     t=     2270.0
Qu       1124 E=     -392.7005090831 steps=  379 RMS= 0.90198E-03 Markov E=    -392.7005192     t=     2271.2
Qu       1125 E=     -378.3116568277 steps=  692 RMS= 0.81385E-03 Markov E=    -392.7005091     t=     2274.0
Qu       1126 E=     -392.7004903322 steps=  335 RMS= 0.89851E-03 Markov E=    -392.7005091     t=     2275.0
Qu       1127 E=     -377.0559511202 steps=  672 RMS= 0.91591E-03 Markov E=    -392.7004903     t=     2277.6
Qu       1128 E=     -376.4674441914 steps=  493 RMS= 0.99024E-03 Markov E=    -392.7004903     t=     2279.3
Qu       1129 E=     -386.7032988476 steps=  793 RMS= 0.91252E-03 Markov E=    -392.7004903     t=     2282.7
Qu       1130 E=     -392.7004879869 steps=  758 RMS= 0.63671E-03 Markov E=    -392.7004903     t=     2285.9
Qu       1131 E=     -392.7005218428 steps=  673 RMS= 0.71010E-03 Markov E=    -392.7004880     t=     2288.7
Qu       1132 E=     -392.7005119276 steps=  429 RMS= 0.94741E-03 Markov E=    -392.7005218     t=     2290.0
Qu       1133 E=     -392.7005207706 steps=  509 RMS= 0.95236E-03 Markov E=    -392.7005119     t=     2291.8
Qu       1134 E=     -392.7004912235 steps=  725 RMS= 0.96551E-03 Markov E=    -392.7005208     t=     2294.8
Qu       1135 E=     -385.5052887834 steps= 1055 RMS= 0.52503E-03 Markov E=    -392.7004912     t=     2299.7
Qu       1136 E=     -383.2945878962 steps= 1062 RMS= 0.86872E-03 Markov E=    -392.7004912     t=     2304.6
Qu       1137 E=     -383.3230419923 steps=  506 RMS= 0.93754E-03 Markov E=    -392.7004912     t=     2306.3
Qu       1138 E=     -386.6769978289 steps=  591 RMS= 0.82447E-03 Markov E=    -392.7004912     t=     2308.6
Qu       1139 E=     -381.0850588591 steps=  708 RMS= 0.83209E-03 Markov E=    -392.7004912     t=     2311.5
Qu       1140 E=     -392.2240030766 steps=  378 RMS= 0.91798E-03 Markov E=    -392.7004912     t=     2312.9
Qu       1141 E=     -376.5158055283 steps=  497 RMS= 0.98135E-03 Markov E=    -392.2240031     t=     2314.6
Qu       1142 E=     -392.5194790633 steps=  342 RMS= 0.97371E-03 Markov E=    -392.2240031     t=     2315.6
Qu       1143 E=     -381.4406205045 steps=  698 RMS= 0.92945E-03 Markov E=    -392.5194791     t=     2318.4
Qu       1144 E=     -382.3203131429 steps=  604 RMS= 0.96830E-03 Markov E=    -392.5194791     t=     2320.7
Qu       1145 E=     -392.2240055894 steps=  367 RMS= 0.97940E-03 Markov E=    -392.5194791     t=     2321.8
Qu       1146 E=     -384.9289553570 steps=  359 RMS= 0.96392E-03 Markov E=    -392.2240056     t=     2322.7
Qu       1147 E=     -381.9561046462 steps=  491 RMS= 0.85679E-03 Markov E=    -392.2240056     t=     2324.4
Qu       1148 E=     -389.8175285052 steps=  378 RMS= 0.96901E-03 Markov E=    -392.2240056     t=     2325.5
Qu       1149 E=     -392.8139640984 steps=  461 RMS= 0.98940E-03 Markov E=    -392.2240056     t=     2327.1
Qu       1150 E=     -383.6974868310 steps=  442 RMS= 0.91651E-03 Markov E=    -392.8139641     t=     2328.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7288 Temperature is now:    1.5000
Qu       1151 E=     -387.0436688045 steps=  439 RMS= 0.96090E-03 Markov E=    -392.8139641     t=     2330.0
Qu       1152 E=     -382.3415526033 steps=  837 RMS= 0.75613E-03 Markov E=    -392.8139641     t=     2333.4
Qu       1153 E=     -392.2240433781 steps=  630 RMS= 0.90364E-03 Markov E=    -392.8139641     t=     2335.8
Qu       1154 E=     -382.6301623676 steps=  440 RMS= 0.97464E-03 Markov E=    -392.2240434     t=     2337.1
Qu       1155 E=     -392.2240483020 steps=  498 RMS= 0.95376E-03 Markov E=    -392.2240434     t=     2338.8
Qu       1156 E=     -381.1195376296 steps=  464 RMS= 0.99260E-03 Markov E=    -392.2240483     t=     2340.2
Qu       1157 E=     -382.1142902570 steps=  585 RMS= 0.91942E-03 Markov E=    -392.2240483     t=     2342.3
Qu       1158 E=     -386.3006677314 steps=  614 RMS= 0.88778E-03 Markov E=    -392.2240483     t=     2344.7
Qu       1159 E=     -392.5195005848 steps=  542 RMS= 0.98799E-03 Markov E=    -392.2240483     t=     2346.7
Qu       1160 E=     -376.2678751577 steps=  623 RMS= 0.86200E-03 Markov E=    -392.5195006     t=     2349.1
Qu       1161 E=     -381.6563623229 steps=  660 RMS= 0.92787E-03 Markov E=    -392.5195006     t=     2351.6
Qu       1162 E=     -381.6272446526 steps=  363 RMS= 0.99247E-03 Markov E=    -392.5195006     t=     2352.6
Qu       1163 E=     -380.8270528761 steps=  912 RMS= 0.93613E-03 Markov E=    -392.5195006     t=     2356.4
Qu       1164 E=     -376.7470632199 steps=  844 RMS= 0.71433E-03 Markov E=    -392.5195006     t=     2360.1
Qu       1165 E=     -385.8063519885 steps=  681 RMS= 0.99641E-03 Markov E=    -392.5195006     t=     2362.7
Qu       1166 E=     -389.0418088711 steps=  376 RMS= 0.88536E-03 Markov E=    -392.5195006     t=     2363.7
Qu       1167 E=     -381.2252042452 steps=  647 RMS= 0.78363E-03 Markov E=    -392.5195006     t=     2366.2
Qu       1168 E=     -386.1169841781 steps=  496 RMS= 0.94253E-03 Markov E=    -392.5195006     t=     2367.8
Qu       1169 E=     -373.2203623841 steps=  413 RMS= 0.97049E-03 Markov E=    -392.5195006     t=     2369.0
Qu       1170 E=     -385.0090455773 steps=  429 RMS= 0.93066E-03 Markov E=    -392.5195006     t=     2370.4
Qu       1171 E=     -381.3195204737 steps=  542 RMS= 0.95630E-03 Markov E=    -392.5195006     t=     2372.2
Qu       1172 E=     -392.2240478336 steps=  514 RMS= 0.96270E-03 Markov E=    -392.5195006     t=     2374.0
Qu       1173 E=     -384.0577980244 steps=  595 RMS= 0.92671E-03 Markov E=    -392.2240478     t=     2376.2
Qu       1174 E=     -382.3203956164 steps=  827 RMS= 0.73543E-03 Markov E=    -392.2240478     t=     2379.6
Qu       1175 E=     -392.7005157252 steps=  685 RMS= 0.93789E-03 Markov E=    -392.2240478     t=     2382.3
Qu       1176 E=     -388.2990593814 steps=  439 RMS= 0.96809E-03 Markov E=    -392.7005157     t=     2383.7
Qu       1177 E=     -392.2240419065 steps=  340 RMS= 0.80444E-03 Markov E=    -392.7005157     t=     2384.6
Qu       1178 E=     -392.5195000155 steps=  325 RMS= 0.91263E-03 Markov E=    -392.2240419     t=     2385.5
Qu       1179 E=     -376.5314288092 steps=  398 RMS= 0.78869E-03 Markov E=    -392.5195000     t=     2386.7
Qu       1180 E=     -383.3726074979 steps=  390 RMS= 0.82053E-03 Markov E=    -392.5195000     t=     2387.8
Qu       1181 E=     -391.6437927380 steps=  366 RMS= 0.94364E-03 Markov E=    -392.5195000     t=     2388.8
Qu       1182 E=     -383.0738292744 steps=  722 RMS= 0.96445E-03 Markov E=    -391.6437927     t=     2391.7
Qu       1183 E=     -381.0644748757 steps=  354 RMS= 0.93875E-03 Markov E=    -391.6437927     t=     2392.7
Qu       1184 E=     -392.5195019827 steps=  416 RMS= 0.88095E-03 Markov E=    -391.6437927     t=     2394.0
Qu       1185 E=     -384.3652549684 steps=  591 RMS= 0.95836E-03 Markov E=    -392.5195020     t=     2396.1
Qu       1186 E=     -374.5957841046 steps=  468 RMS= 0.97820E-03 Markov E=    -392.5195020     t=     2397.7
Qu       1187 E=     -392.2240376900 steps=  520 RMS= 0.95706E-03 Markov E=    -392.5195020     t=     2399.5
Qu       1188 E=     -373.1310484646 steps=  983 RMS= 0.86120E-03 Markov E=    -392.5195020     t=     2403.8
Qu       1189 E=     -392.7005015940 steps=  394 RMS= 0.85692E-03 Markov E=    -392.5195020     t=     2405.0
Qu       1190 E=     -381.9561166244 steps=  661 RMS= 0.95536E-03 Markov E=    -392.7005016     t=     2407.5
Qu       1191 E=     -378.8938964535 steps=  537 RMS= 0.93632E-03 Markov E=    -392.7005016     t=     2409.3
Qu       1192 E=     -373.8822942408 steps=  796 RMS= 0.86520E-03 Markov E=    -392.7005016     t=     2412.5
Qu       1193 E=     -381.2962557090 steps=  886 RMS= 0.97113E-03 Markov E=    -392.7005016     t=     2416.2
Qu       1194 E=     -392.7005093863 steps=  662 RMS= 0.89136E-03 Markov E=    -392.7005016     t=     2418.7
Qu       1195 E=     -392.7004951612 steps=  568 RMS= 0.98281E-03 Markov E=    -392.7005094     t=     2420.8
Qu       1196 E=     -386.0510175475 steps=  486 RMS= 0.91944E-03 Markov E=    -392.7004952     t=     2422.4
Qu       1197 E=     -377.0287583596 steps=  549 RMS= 0.90174E-03 Markov E=    -392.7004952     t=     2424.3
Qu       1198 E=     -376.0957976855 steps=  428 RMS= 0.97041E-03 Markov E=    -392.7004952     t=     2425.7
Qu       1199 E=     -393.4346003641 steps=  389 RMS= 0.75195E-03 Markov E=    -392.7004952     t=     2426.8
Qu       1200 E=     -381.8908665897 steps=  621 RMS= 0.95354E-03 Markov E=    -393.4346004     t=     2429.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu       1201 E=     -379.9140534643 steps=  741 RMS= 0.88471E-03 Markov E=    -393.4346004     t=     2432.2
Qu       1202 E=     -386.6833035063 steps=  337 RMS= 0.79452E-03 Markov E=    -393.4346004     t=     2433.1
Qu       1203 E=     -378.6098650477 steps=  646 RMS= 0.68702E-03 Markov E=    -393.4346004     t=     2435.6
Qu       1204 E=     -379.9015838538 steps=  501 RMS= 0.80476E-03 Markov E=    -393.4346004     t=     2437.3
Qu       1205 E=     -379.6618961718 steps=  915 RMS= 0.89902E-03 Markov E=    -393.4346004     t=     2441.2
Qu       1206 E=     -380.9790741700 steps=  525 RMS= 0.96649E-03 Markov E=    -393.4346004     t=     2443.0
Qu       1207 E=     -377.6406936702 steps=  886 RMS= 0.92937E-03 Markov E=    -393.4346004     t=     2446.8
Qu       1208 E=     -389.6933102540 steps=  480 RMS= 0.99019E-03 Markov E=    -393.4346004     t=     2448.3
Qu       1209 E=     -377.2135004532 steps=  686 RMS= 0.98645E-03 Markov E=    -393.4346004     t=     2451.0
Qu       1210 E=     -384.8869571959 steps=  430 RMS= 0.97539E-03 Markov E=    -393.4346004     t=     2452.3
Qu       1211 E=     -390.1826675889 steps=  454 RMS= 0.85010E-03 Markov E=    -393.4346004     t=     2453.8
Qu       1212 E=     -391.5063999907 steps=  399 RMS= 0.97315E-03 Markov E=    -393.4346004     t=     2454.9
Qu       1213 E=     -388.5038901984 steps=  469 RMS= 0.76639E-03 Markov E=    -393.4346004     t=     2456.5
Qu       1214 E=     -390.2893447246 steps=  412 RMS= 0.77833E-03 Markov E=    -393.4346004     t=     2457.7
Qu       1215 E=     -384.3308115423 steps=  797 RMS= 0.93346E-03 Markov E=    -393.4346004     t=     2461.0
Qu       1216 E=     -383.0480433673 steps=  809 RMS= 0.83520E-03 Markov E=    -393.4346004     t=     2464.3
Qu       1217 E=     -385.1573742775 steps=  489 RMS= 0.83091E-03 Markov E=    -393.4346004     t=     2465.9
Qu       1218 E=     -393.5893244777 steps=  335 RMS= 0.96342E-03 Markov E=    -393.4346004     t=     2466.9
Qu       1219 E=     -378.1373071008 steps=  623 RMS= 0.99945E-03 Markov E=    -393.5893245     t=     2469.1
Qu       1220 E=     -383.2707740690 steps=  691 RMS= 0.85137E-03 Markov E=    -393.5893245     t=     2471.9
Qu       1221 E=     -393.5893366667 steps=  283 RMS= 0.96311E-03 Markov E=    -393.5893245     t=     2472.6
Qu       1222 E=     -382.2664901015 steps=  855 RMS= 0.83564E-03 Markov E=    -393.5893367     t=     2476.1
Qu       1223 E=     2081.6079224526 steps=  704 RMS= 0.87966E-03 Markov E=    -393.5893367     t=     2478.9
Qu       1224 E=     -391.9198244757 steps=  702 RMS= 0.92407E-03 Markov E=    -393.5893367     t=     2481.6
Qu       1225 E=     -376.5724064401 steps=  531 RMS= 0.92653E-03 Markov E=    -393.5893367     t=     2483.5
Qu       1226 E=     -379.0582919074 steps=  768 RMS= 0.69220E-03 Markov E=    -393.5893367     t=     2486.6
Qu       1227 E=     -390.6656669715 steps=  406 RMS= 0.86012E-03 Markov E=    -393.5893367     t=     2487.8
Qu       1228 E=     -379.4867576011 steps=  568 RMS= 0.74972E-03 Markov E=    -393.5893367     t=     2489.9
Qu       1229 E=     -385.2794047710 steps=  880 RMS= 0.95435E-03 Markov E=    -393.5893367     t=     2493.6
Qu       1230 E=     -373.4276687042 steps=  627 RMS= 0.91331E-03 Markov E=    -393.5893367     t=     2496.0
Qu       1231 E=     -391.5532397269 steps=  450 RMS= 0.92428E-03 Markov E=    -393.5893367     t=     2497.4
Qu       1232 E=     -376.5554543218 steps=  839 RMS= 0.90392E-03 Markov E=    -391.5532397     t=     2501.0
Qu       1233 E=     -390.6505861117 steps=  354 RMS= 0.97189E-03 Markov E=    -391.5532397     t=     2502.0
Qu       1234 E=     -384.5747273786 steps=  436 RMS= 0.93586E-03 Markov E=    -390.6505861     t=     2503.4
Qu       1235 E=     -383.8035952723 steps=  470 RMS= 0.86867E-03 Markov E=    -390.6505861     t=     2504.9
Qu       1236 E=     -379.1907751429 steps=  643 RMS= 0.67126E-03 Markov E=    -390.6505861     t=     2507.3
Qu       1237 E=     -377.5332916739 steps=  626 RMS= 0.87344E-03 Markov E=    -390.6505861     t=     2509.7
Qu       1238 E=     -377.1392448157 steps=  861 RMS= 0.90256E-03 Markov E=    -390.6505861     t=     2513.4
Qu       1239 E=     -384.2419566770 steps=  600 RMS= 0.81817E-03 Markov E=    -390.6505861     t=     2515.5
Qu       1240 E=     -382.9034068226 steps=  355 RMS= 0.89491E-03 Markov E=    -390.6505861     t=     2516.5
Qu       1241 E=     -378.8569230886 steps=  795 RMS= 0.88436E-03 Markov E=    -390.6505861     t=     2519.9
Qu       1242 E=     -389.0372909805 steps=  567 RMS= 0.99359E-03 Markov E=    -390.6505861     t=     2521.9
Qu       1243 E=     -390.6505939735 steps=  376 RMS= 0.93850E-03 Markov E=    -390.6505861     t=     2523.0
Qu       1244 E=     -390.4229227237 steps=  340 RMS= 0.81787E-03 Markov E=    -390.6505940     t=     2524.0
Qu       1245 E=     -379.1692851689 steps=  644 RMS= 0.83972E-03 Markov E=    -390.4229227     t=     2526.3
Qu       1246 E=     -392.4217295658 steps=  379 RMS= 0.95711E-03 Markov E=    -390.4229227     t=     2527.4
Qu       1247 E=     -393.2961003414 steps=  625 RMS= 0.91224E-03 Markov E=    -392.4217296     t=     2529.8
Qu       1248 E=     -393.2960770329 steps=  355 RMS= 0.93766E-03 Markov E=    -393.2961003     t=     2530.8
Qu       1249 E=     -385.2768888202 steps=  705 RMS= 0.82886E-03 Markov E=    -393.2960770     t=     2533.5
Qu       1250 E=     -388.7920003992 steps=  349 RMS= 0.98733E-03 Markov E=    -393.2960770     t=     2534.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu       1251 E=     -387.5541677316 steps=  531 RMS= 0.99895E-03 Markov E=    -388.7920004     t=     2536.3
Qu       1252 E=     -383.1874719658 steps=  431 RMS= 0.91025E-03 Markov E=    -387.5541677     t=     2537.6
Qu       1253 E=     -382.9632437118 steps=  813 RMS= 0.75796E-03 Markov E=    -387.5541677     t=     2541.1
Qu       1254 E=     -390.4229182200 steps=  482 RMS= 0.88967E-03 Markov E=    -387.5541677     t=     2542.6
Qu       1255 E=     -380.2805279615 steps=  766 RMS= 0.85257E-03 Markov E=    -390.4229182     t=     2545.8
Qu       1256 E=     -384.3180621884 steps=  518 RMS= 0.94557E-03 Markov E=    -390.4229182     t=     2547.6
Qu       1257 E=     -373.5344600070 steps=  624 RMS= 0.83762E-03 Markov E=    -390.4229182     t=     2549.9
Qu       1258 E=     -382.1150172459 steps=  625 RMS= 0.91155E-03 Markov E=    -390.4229182     t=     2552.2
Qu       1259 E=     -386.7778417300 steps=  640 RMS= 0.99839E-03 Markov E=    -390.4229182     t=     2554.7
Qu       1260 E=     -378.9349019295 steps=  744 RMS= 0.99683E-03 Markov E=    -390.4229182     t=     2557.6
Qu       1261 E=     -392.4217821866 steps=  655 RMS= 0.99933E-03 Markov E=    -390.4229182     t=     2560.1
Qu       1262 E=     -393.2961006774 steps=  491 RMS= 0.99979E-03 Markov E=    -392.4217822     t=     2561.7
Qu       1263 E=     -393.2961031418 steps=  434 RMS= 0.91371E-03 Markov E=    -393.2961007     t=     2563.1
Qu       1264 E=     -393.2961008707 steps=  388 RMS= 0.82721E-03 Markov E=    -393.2961031     t=     2564.2
Qu       1265 E=     -381.6710061359 steps=  453 RMS= 0.80632E-03 Markov E=    -393.2961009     t=     2565.6
Qu       1266 E=     -385.2768979887 steps=  405 RMS= 0.92083E-03 Markov E=    -393.2961009     t=     2566.8
Qu       1267 E=     -372.1811292766 steps=  525 RMS= 0.87619E-03 Markov E=    -393.2961009     t=     2568.6
Qu       1268 E=     -392.4217490522 steps=  425 RMS= 0.83956E-03 Markov E=    -393.2961009     t=     2569.9
Qu       1269 E=     -374.8323121050 steps=  993 RMS= 0.55601E-03 Markov E=    -392.4217491     t=     2574.1
Qu       1270 E=     -384.5546948171 steps=  543 RMS= 0.92833E-03 Markov E=    -392.4217491     t=     2575.9
Qu       1271 E=     -389.5405644567 steps= 1125 RMS= 0.96582E-03 Markov E=    -392.4217491     t=     2580.7
Qu       1272 E=     -381.8011152501 steps=  501 RMS= 0.84598E-03 Markov E=    -392.4217491     t=     2582.4
Qu       1273 E=     -389.3893575271 steps=  389 RMS= 0.96367E-03 Markov E=    -392.4217491     t=     2583.5
Qu       1274 E=     -381.7719534751 steps=  568 RMS= 0.97537E-03 Markov E=    -392.4217491     t=     2585.6
Qu       1275 E=     -378.1373347007 steps=  539 RMS= 0.89654E-03 Markov E=    -392.4217491     t=     2587.4
Qu       1276 E=     -379.1719161647 steps=  593 RMS= 0.82193E-03 Markov E=    -392.4217491     t=     2592.8
Qu       1277 E=     -388.3414155325 steps=  477 RMS= 0.95646E-03 Markov E=    -392.4217491     t=     2594.3
Qu       1278 E=     -393.8234299849 steps=  595 RMS= 0.97761E-03 Markov E=    -392.4217491     t=     2596.5
Qu       1279 E=     -384.9539379228 steps= 1109 RMS= 0.93704E-03 Markov E=    -393.8234300     t=     2601.3
Qu       1280 E=     -393.8234212813 steps=  484 RMS= 0.93070E-03 Markov E=    -393.8234300     t=     2602.9
Qu       1281 E=     -379.9857068012 steps=  884 RMS= 0.70216E-03 Markov E=    -393.8234213     t=     2610.4
Qu       1282 E=     -390.2233323316 steps=  637 RMS= 0.90958E-03 Markov E=    -393.8234213     t=     2612.9
Qu       1283 E=     -386.7541044018 steps=  467 RMS= 0.65874E-03 Markov E=    -393.8234213     t=     2614.4
Qu       1284 E=     -387.1600355073 steps=  505 RMS= 0.92573E-03 Markov E=    -393.8234213     t=     2619.7
Qu       1285 E=     -393.8234389118 steps=  318 RMS= 0.87907E-03 Markov E=    -393.8234213     t=     2620.6
Qu       1286 E=     -381.8796758556 steps=  758 RMS= 0.63379E-03 Markov E=    -393.8234389     t=     2623.7
Qu       1287 E=     -383.2693922734 steps=  709 RMS= 0.89924E-03 Markov E=    -393.8234389     t=     2626.5
Qu       1288 E=     -393.8234341901 steps=  371 RMS= 0.90514E-03 Markov E=    -393.8234389     t=     2627.6
Qu       1289 E=     -379.1714702748 steps=  564 RMS= 0.87632E-03 Markov E=    -393.8234342     t=     2629.6
Qu       1290 E=     -391.5532350542 steps=  610 RMS= 0.95236E-03 Markov E=    -393.8234342     t=     2631.9
Qu       1291 E=     -392.5202871585 steps=  422 RMS= 0.97003E-03 Markov E=    -391.5532351     t=     2633.2
Qu       1292 E=     -384.5472031861 steps=  414 RMS= 0.83048E-03 Markov E=    -392.5202872     t=     2634.5
Qu       1293 E=     -384.7603377479 steps=  477 RMS= 0.93624E-03 Markov E=    -392.5202872     t=     2636.1
Qu       1294 E=     -386.0645478200 steps=  406 RMS= 0.92662E-03 Markov E=    -392.5202872     t=     2637.3
Qu       1295 E=     -382.1635347491 steps=  599 RMS= 0.78782E-03 Markov E=    -392.5202872     t=     2639.5
Qu       1296 E=     -392.9573852554 steps=  706 RMS= 0.84912E-03 Markov E=    -392.5202872     t=     2645.8
Qu       1297 E=     -381.3842864172 steps=  545 RMS= 0.94585E-03 Markov E=    -392.9573853     t=     2647.8
Qu       1298 E=     -383.6373953275 steps=  521 RMS= 0.99294E-03 Markov E=    -392.9573853     t=     2649.6
Qu       1299 E=     -382.2549147598 steps=  730 RMS= 0.73793E-03 Markov E=    -392.9573853     t=     2653.8
Qu       1300 E=     -392.7437598082 steps=  442 RMS= 0.94166E-03 Markov E=    -392.9573853     t=     2655.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu       1301 E=     -392.2813236175 steps=  460 RMS= 0.77831E-03 Markov E=    -392.7437598     t=     2656.4
Qu       1302 E=     -392.2813123576 steps=  396 RMS= 0.99047E-03 Markov E=    -392.2813236     t=     2657.5
Qu       1303 E=     -379.1859334421 steps=  756 RMS= 0.98414E-03 Markov E=    -392.2813124     t=     2660.1
Qu       1304 E=     -386.2096747686 steps=  477 RMS= 0.99784E-03 Markov E=    -392.2813124     t=     2661.5
Qu       1305 E=     -392.2813209691 steps=  478 RMS= 0.80410E-03 Markov E=    -392.2813124     t=     2663.4
Qu       1306 E=     -383.5674191262 steps= 1143 RMS= 0.99992E-03 Markov E=    -392.2813210     t=     2669.4
Qu       1307 E=     -388.8627328282 steps=  392 RMS= 0.57840E-03 Markov E=    -392.2813210     t=     2670.4
Qu       1308 E=     -380.5808935441 steps=  423 RMS= 0.85415E-03 Markov E=    -392.2813210     t=     2671.6
Qu       1309 E=     -392.2813268366 steps=  428 RMS= 0.86269E-03 Markov E=    -392.2813210     t=     2675.6
Qu       1310 E=     -385.4806194380 steps=  483 RMS= 0.96354E-03 Markov E=    -392.2813268     t=     2677.2
Qu       1311 E=     -379.3319655228 steps=  576 RMS= 0.84551E-03 Markov E=    -392.2813268     t=     2679.0
Qu       1312 E=     -378.1726134731 steps=  545 RMS= 0.97683E-03 Markov E=    -392.2813268     t=     2681.0
Qu       1313 E=     -392.2813160605 steps=  449 RMS= 0.96957E-03 Markov E=    -392.2813268     t=     2683.4
Qu       1314 E=     -391.8863554569 steps=  563 RMS= 0.70539E-03 Markov E=    -392.2813161     t=     2685.2
Qu       1315 E=     -382.0032741977 steps=  778 RMS= 0.97167E-03 Markov E=    -391.8863555     t=     2687.9
Qu       1316 E=     -391.8863357645 steps=  397 RMS= 0.95683E-03 Markov E=    -391.8863555     t=     2690.7
Qu       1317 E=     -388.8627357583 steps=  499 RMS= 0.97571E-03 Markov E=    -391.8863358     t=     2692.4
Qu       1318 E=     -381.9769034428 steps=  452 RMS= 0.90686E-03 Markov E=    -391.8863358     t=     2693.9
Qu       1319 E=     -385.9731511878 steps=  432 RMS= 0.93958E-03 Markov E=    -391.8863358     t=     2695.3
Qu       1320 E=     -373.2661297688 steps=  468 RMS= 0.93575E-03 Markov E=    -391.8863358     t=     2696.9
Qu       1321 E=     -385.3945221597 steps=  444 RMS= 0.64405E-03 Markov E=    -391.8863358     t=     2698.3
Qu       1322 E=     -388.2227166178 steps=  392 RMS= 0.94785E-03 Markov E=    -391.8863358     t=     2699.5
Qu       1323 E=     -382.0032808848 steps=  621 RMS= 0.83933E-03 Markov E=    -391.8863358     t=     2702.0
Qu       1324 E=     -385.5958618635 steps=  645 RMS= 0.80908E-03 Markov E=    -391.8863358     t=     2704.6
Qu       1325 E=     -382.4995636672 steps=  436 RMS= 0.99245E-03 Markov E=    -391.8863358     t=     2705.9
Qu       1326 E=     -380.0843009490 steps=  916 RMS= 0.88157E-03 Markov E=    -391.8863358     t=     2712.0
Qu       1327 E=     -371.1960674417 steps=  656 RMS= 0.67901E-03 Markov E=    -391.8863358     t=     2714.5
Qu       1328 E=     -392.9573914689 steps=  505 RMS= 0.94103E-03 Markov E=    -391.8863358     t=     2717.0
Qu       1329 E=     -381.9487400737 steps=  870 RMS= 0.98828E-03 Markov E=    -392.9573915     t=     2720.8
Qu       1330 E=     -392.2813278992 steps=  477 RMS= 0.79010E-03 Markov E=    -392.9573915     t=     2722.4
Qu       1331 E=     -380.5809007764 steps=  349 RMS= 0.87277E-03 Markov E=    -392.2813279     t=     2723.4
Qu       1332 E=     -384.7272666713 steps=  692 RMS= 0.98493E-03 Markov E=    -392.2813279     t=     2726.2
Qu       1333 E=     -392.2813271323 steps=  665 RMS= 0.61365E-03 Markov E=    -392.2813279     t=     2729.0
Qu       1334 E=     -389.2104797831 steps=  417 RMS= 0.93689E-03 Markov E=    -392.2813271     t=     2730.2
Qu       1335 E=     -394.6112909035 steps=  522 RMS= 0.91283E-03 Markov E=    -389.2104798     t=     2732.1
Qu       1336 E=     -379.1406512071 steps=  490 RMS= 0.81387E-03 Markov E=    -394.6112909     t=     2733.8
Qu       1337 E=     -391.6570592234 steps=  357 RMS= 0.94422E-03 Markov E=    -394.6112909     t=     2734.8
Qu       1338 E=     -387.3619214558 steps=  630 RMS= 0.87986E-03 Markov E=    -391.6570592     t=     2737.2
Qu       1339 E=     -377.3423512152 steps=  748 RMS= 0.98724E-03 Markov E=    -391.6570592     t=     2740.3
Qu       1340 E=     -392.8684286323 steps=  562 RMS= 0.85299E-03 Markov E=    -391.6570592     t=     2742.5
Qu       1341 E=     -377.8900158657 steps=  579 RMS= 0.94015E-03 Markov E=    -392.8684286     t=     2744.6
Qu       1342 E=     -384.9129214634 steps=  415 RMS= 0.87167E-03 Markov E=    -392.8684286     t=     2746.0
Qu       1343 E=     -386.4110679877 steps=  357 RMS= 0.98745E-03 Markov E=    -392.8684286     t=     2747.0
Qu       1344 E=     -376.1028485735 steps=  571 RMS= 0.91348E-03 Markov E=    -392.8684286     t=     2749.1
Qu       1345 E=     -382.1371613510 steps=  712 RMS= 0.62338E-03 Markov E=    -392.8684286     t=     2752.0
Qu       1346 E=     -392.8684097302 steps=  349 RMS= 0.99092E-03 Markov E=    -392.8684286     t=     2753.0
Qu       1347 E=     -393.4981699934 steps=  550 RMS= 0.91883E-03 Markov E=    -392.8684097     t=     2755.0
Qu       1348 E=     -390.1826271168 steps=  311 RMS= 0.93971E-03 Markov E=    -393.4981700     t=     2755.8
Qu       1349 E=     -393.4981843699 steps=  402 RMS= 0.94151E-03 Markov E=    -393.4981700     t=     2757.0
Qu       1350 E=     -374.0805613959 steps=  632 RMS= 0.71993E-03 Markov E=    -393.4981844     t=     2759.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu       1351 E=     -381.5615404063 steps=  504 RMS= 0.75329E-03 Markov E=    -393.4981844     t=     2761.2
Qu       1352 E=     -393.4981640589 steps=  300 RMS= 0.95431E-03 Markov E=    -393.4981844     t=     2761.9
Qu       1353 E=     -382.9907453596 steps=  405 RMS= 0.79531E-03 Markov E=    -393.4981641     t=     2763.2
Qu       1354 E=     -393.4981907129 steps=  519 RMS= 0.90949E-03 Markov E=    -393.4981641     t=     2765.0
Qu       1355 E=     -385.8719435706 steps=  912 RMS= 0.94271E-03 Markov E=    -393.4981907     t=     2769.1
Qu       1356 E=     -397.1180048276 steps=  366 RMS= 0.96448E-03 Markov E=    -393.4981907     t=     2770.1
Qu       1357 E=     -390.1176825147 steps=  593 RMS= 0.91111E-03 Markov E=    -397.1180048     t=     2772.4
Qu       1358 E=     -383.6425905008 steps=  770 RMS= 0.93783E-03 Markov E=    -397.1180048     t=     2775.5
Qu       1359 E=     -381.9851477809 steps=  619 RMS= 0.85823E-03 Markov E=    -397.1180048     t=     2778.0
Qu       1360 E=     -393.3023628682 steps=  475 RMS= 0.96962E-03 Markov E=    -397.1180048     t=     2779.6
Qu       1361 E=     -376.3134038836 steps=  470 RMS= 0.70957E-03 Markov E=    -397.1180048     t=     2781.1
Qu       1362 E=     -377.6709987530 steps= 1023 RMS= 0.91503E-03 Markov E=    -397.1180048     t=     2785.7
Qu       1363 E=     -393.3023648881 steps=  635 RMS= 0.92001E-03 Markov E=    -397.1180048     t=     2788.3
Qu       1364 E=     -390.8404086395 steps=  336 RMS= 0.97694E-03 Markov E=    -397.1180048     t=     2789.3
Qu       1365 E=     -393.3023810085 steps=  402 RMS= 0.87054E-03 Markov E=    -397.1180048     t=     2790.5
Qu       1366 E=     -393.3023760662 steps=  449 RMS= 0.88192E-03 Markov E=    -397.1180048     t=     2792.0
Qu       1367 E=     -378.6245795198 steps=  713 RMS= 0.73497E-03 Markov E=    -393.3023761     t=     2795.0
Qu       1368 E=     -374.7699343693 steps=  895 RMS= 0.89802E-03 Markov E=    -393.3023761     t=     2798.9
Qu       1369 E=     -379.1801914589 steps=  596 RMS= 0.95592E-03 Markov E=    -393.3023761     t=     2801.2
Qu       1370 E=     -393.3853444041 steps=  436 RMS= 0.78485E-03 Markov E=    -393.3023761     t=     2802.6
Qu       1371 E=     -393.3853523432 steps=  473 RMS= 0.98918E-03 Markov E=    -393.3853444     t=     2804.2
Qu       1372 E=     -375.1467831158 steps=  653 RMS= 0.99477E-03 Markov E=    -393.3853523     t=     2806.8
Qu       1373 E=     -392.5824396264 steps=  570 RMS= 0.75586E-03 Markov E=    -393.3853523     t=     2809.0
Qu       1374 E=     -392.5824381885 steps=  485 RMS= 0.78079E-03 Markov E=    -392.5824396     t=     2810.7
Qu       1375 E=     -378.4797210836 steps=  392 RMS= 0.85532E-03 Markov E=    -392.5824382     t=     2811.9
Qu       1376 E=     -394.3299378991 steps=  450 RMS= 0.88191E-03 Markov E=    -392.5824382     t=     2813.4
Qu       1377 E=     -389.8064683398 steps=  547 RMS= 0.98955E-03 Markov E=    -394.3299379     t=     2815.4
Qu       1378 E=     -397.6043302313 steps=  287 RMS= 0.92403E-03 Markov E=    -394.3299379     t=     2816.1
Qu       1379 E=     -402.1045870490 steps=  673 RMS= 0.81131E-03 Markov E=    -397.6043302     t=     2818.9
Qu       1380 E=     -390.3573177873 steps=  760 RMS= 0.69731E-03 Markov E=    -402.1045870     t=     2822.1
Qu       1381 E=     -390.2520411625 steps=  340 RMS= 0.90948E-03 Markov E=    -402.1045870     t=     2823.1
Qu       1382 E=     -385.5418486328 steps=  473 RMS= 0.95008E-03 Markov E=    -402.1045870     t=     2824.7
Qu       1383 E=     -391.2621268954 steps=  420 RMS= 0.91613E-03 Markov E=    -402.1045870     t=     2826.0
Qu       1384 E=     -391.9592930922 steps=  659 RMS= 0.90125E-03 Markov E=    -402.1045870     t=     2828.7
Qu       1385 E=     -391.0848119290 steps=  503 RMS= 0.92190E-03 Markov E=    -402.1045870     t=     2830.5
Qu       1386 E=     -384.5524247396 steps=  406 RMS= 0.87991E-03 Markov E=    -402.1045870     t=     2831.7
Qu       1387 E=     -380.2746239605 steps=  535 RMS= 0.90468E-03 Markov E=    -402.1045870     t=     2833.7
Qu       1388 E=     -389.7700435157 steps=  506 RMS= 0.90157E-03 Markov E=    -402.1045870     t=     2835.5
Qu       1389 E=     -400.8132303798 steps=  417 RMS= 0.88039E-03 Markov E=    -402.1045870     t=     2836.8
Qu       1390 E=     -380.6297429391 steps=  599 RMS= 0.91353E-03 Markov E=    -400.8132304     t=     2839.1
Qu       1391 E=     -392.5840529632 steps=  435 RMS= 0.88571E-03 Markov E=    -400.8132304     t=     2840.4
Qu       1392 E=     -398.1374704562 steps=  275 RMS= 0.97048E-03 Markov E=    -400.8132304     t=     2841.1
Qu       1393 E=     -385.5831656168 steps=  895 RMS= 0.69197E-03 Markov E=    -400.8132304     t=     2845.1
Qu       1394 E=     -397.6043211865 steps=  312 RMS= 0.84943E-03 Markov E=    -400.8132304     t=     2845.9
Qu       1395 E=     -381.7924411355 steps=  606 RMS= 0.71550E-03 Markov E=    -400.8132304     t=     2848.3
Qu       1396 E=     -382.5538911453 steps=  514 RMS= 0.93814E-03 Markov E=    -400.8132304     t=     2850.1
Qu       1397 E=     -397.6043227435 steps=  354 RMS= 0.91654E-03 Markov E=    -400.8132304     t=     2851.2
Qu       1398 E=     -385.6208992533 steps=  542 RMS= 0.75467E-03 Markov E=    -400.8132304     t=     2853.2
Qu       1399 E=     -390.5626095231 steps=  528 RMS= 0.77687E-03 Markov E=    -400.8132304     t=     2855.1
Qu       1400 E=     -396.8280516930 steps=  469 RMS= 0.96431E-03 Markov E=    -400.8132304     t=     2856.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu       1401 E=     -385.3382285388 steps=  461 RMS= 0.88913E-03 Markov E=    -400.8132304     t=     2858.2
Qu       1402 E=     -396.1714255560 steps=  356 RMS= 0.92142E-03 Markov E=    -400.8132304     t=     2859.3
Qu       1403 E=     -392.3828191612 steps=  338 RMS= 0.95183E-03 Markov E=    -400.8132304     t=     2860.2
Qu       1404 E=     2079.0950103856 steps=  601 RMS= 0.82038E-03 Markov E=    -400.8132304     t=     2862.6
Qu       1405 E=     -397.6043131932 steps=  343 RMS= 0.91242E-03 Markov E=    -400.8132304     t=     2863.6
Qu       1406 E=     -390.3250423522 steps=  372 RMS= 0.96796E-03 Markov E=    -400.8132304     t=     2864.7
Qu       1407 E=     -400.8132196745 steps=  545 RMS= 0.95557E-03 Markov E=    -400.8132304     t=     2866.7
Qu       1408 E=     -389.8664547864 steps=  363 RMS= 0.97089E-03 Markov E=    -400.8132197     t=     2867.8
Qu       1409 E=     -375.3706447469 steps=  522 RMS= 0.91169E-03 Markov E=    -400.8132197     t=     2869.6
Qu       1410 E=     -402.1045818216 steps=  534 RMS= 0.95018E-03 Markov E=    -400.8132197     t=     2871.5
Qu       1411 E=     -378.7893211086 steps=  452 RMS= 0.92871E-03 Markov E=    -402.1045818     t=     2873.0
Qu       1412 E=     -387.4727163357 steps=  427 RMS= 0.96267E-03 Markov E=    -402.1045818     t=     2874.4
Qu       1413 E=     -382.6505976566 steps=  481 RMS= 0.73474E-03 Markov E=    -402.1045818     t=     2876.0
Qu       1414 E=     -402.1045833662 steps=  416 RMS= 0.96084E-03 Markov E=    -402.1045818     t=     2877.3
Qu       1415 E=     -396.1714108773 steps=  390 RMS= 0.89462E-03 Markov E=    -402.1045834     t=     2878.5
Qu       1416 E=     -383.8317426960 steps=  402 RMS= 0.63153E-03 Markov E=    -402.1045834     t=     2879.8
Qu       1417 E=     -398.1374609089 steps=  258 RMS= 0.84467E-03 Markov E=    -402.1045834     t=     2880.4
Qu       1418 E=     -400.1409216195 steps=  369 RMS= 0.99062E-03 Markov E=    -402.1045834     t=     2881.5
Qu       1419 E=     -383.9882015894 steps=  585 RMS= 0.78935E-03 Markov E=    -400.1409216     t=     2883.8
Qu       1420 E=     -391.9593092962 steps=  756 RMS= 0.77667E-03 Markov E=    -400.1409216     t=     2887.0
Qu       1421 E=     -378.9623278016 steps=  535 RMS= 0.92635E-03 Markov E=    -400.1409216     t=     2888.9
Qu       1422 E=     -382.5652867121 steps=  406 RMS= 0.77988E-03 Markov E=    -400.1409216     t=     2890.1
Qu       1423 E=     -397.6043263068 steps=  401 RMS= 0.89565E-03 Markov E=    -400.1409216     t=     2891.3
Qu       1424 E=     -383.4281956008 steps=  752 RMS= 0.71781E-03 Markov E=    -400.1409216     t=     2894.4
Qu       1425 E=     -391.9593270514 steps= 1184 RMS= 0.78878E-03 Markov E=    -400.1409216     t=     2900.0
Qu       1426 E=     -390.6317980451 steps=  342 RMS= 0.93533E-03 Markov E=    -400.1409216     t=     2900.9
Qu       1427 E=     -390.7523884519 steps=  363 RMS= 0.98409E-03 Markov E=    -400.1409216     t=     2902.0
Qu       1428 E=     -397.6043070016 steps=  293 RMS= 0.83469E-03 Markov E=    -400.1409216     t=     2902.8
Qu       1429 E=     -394.3299057596 steps=  411 RMS= 0.89028E-03 Markov E=    -400.1409216     t=     2904.0
Qu       1430 E=     -401.3900658399 steps=  321 RMS= 0.99876E-03 Markov E=    -400.1409216     t=     2904.9
Qu       1431 E=     -371.1594613907 steps=  856 RMS= 0.95855E-03 Markov E=    -401.3900658     t=     2908.4
Qu       1432 E=     -391.9592627137 steps=  323 RMS= 0.92504E-03 Markov E=    -401.3900658     t=     2909.2
Qu       1433 E=     -394.3299366443 steps=  325 RMS= 0.89352E-03 Markov E=    -401.3900658     t=     2910.1
Qu       1434 E=     -380.4960777173 steps=  571 RMS= 0.90199E-03 Markov E=    -401.3900658     t=     2912.3
Qu       1435 E=     -402.1045853276 steps=  294 RMS= 0.81823E-03 Markov E=    -401.3900658     t=     2913.1
Qu       1436 E=     -398.1374700535 steps=  311 RMS= 0.91036E-03 Markov E=    -402.1045853     t=     2913.9
Qu       1437 E=     -402.1045792529 steps=  254 RMS= 0.75948E-03 Markov E=    -402.1045853     t=     2914.5
Qu       1438 E=     -387.1510069287 steps=  446 RMS= 0.95479E-03 Markov E=    -402.1045793     t=     2916.0
Qu       1439 E=     -383.6353147336 steps=  419 RMS= 0.93904E-03 Markov E=    -402.1045793     t=     2917.3
Qu       1440 E=     -395.6471733768 steps=  384 RMS= 0.89386E-03 Markov E=    -402.1045793     t=     2918.4
Qu       1441 E=     -385.6389675875 steps=  755 RMS= 0.80334E-03 Markov E=    -402.1045793     t=     2921.6
Qu       1442 E=     -398.1374662045 steps=  369 RMS= 0.98036E-03 Markov E=    -402.1045793     t=     2922.7
Qu       1443 E=     -389.2057420338 steps=  444 RMS= 0.87707E-03 Markov E=    -402.1045793     t=     2924.1
Qu       1444 E=     -401.3900610308 steps=  324 RMS= 0.91310E-03 Markov E=    -402.1045793     t=     2925.0
Qu       1445 E=     -401.3899664772 steps=  289 RMS= 0.88406E-03 Markov E=    -401.3900610     t=     2925.8
Qu       1446 E=     -402.1045861568 steps=  403 RMS= 0.95918E-03 Markov E=    -401.3899665     t=     2927.1
Qu       1447 E=     -388.4055747889 steps=  621 RMS= 0.76831E-03 Markov E=    -402.1045862     t=     2929.5
Qu       1448 E=     -381.6690457112 steps=  544 RMS= 0.92214E-03 Markov E=    -402.1045862     t=     2931.5
Qu       1449 E=     -382.4586502899 steps=  697 RMS= 0.94238E-03 Markov E=    -402.1045862     t=     2934.4
Qu       1450 E=     -380.6690931839 steps=  476 RMS= 0.95320E-03 Markov E=    -402.1045862     t=     2936.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu       1451 E=     -387.7737072582 steps=  694 RMS= 0.97296E-03 Markov E=    -402.1045862     t=     2938.9
Qu       1452 E=     -385.8199200505 steps=  561 RMS= 0.91512E-03 Markov E=    -402.1045862     t=     2944.5
Qu       1453 E=     -384.9494670023 steps=  586 RMS= 0.94579E-03 Markov E=    -402.1045862     t=     2946.8
Qu       1454 E=     -381.6690188533 steps=  606 RMS= 0.66674E-03 Markov E=    -402.1045862     t=     2949.0
Qu       1455 E=     -379.0003879374 steps=  709 RMS= 0.97832E-03 Markov E=    -402.1045862     t=     2955.4
Qu       1456 E=     -392.3828429352 steps=  495 RMS= 0.93373E-03 Markov E=    -402.1045862     t=     2958.0
Qu       1457 E=     -393.9060530603 steps=  571 RMS= 0.93419E-03 Markov E=    -402.1045862     t=     2960.1
Qu       1458 E=     -398.1374393257 steps=  399 RMS= 0.98246E-03 Markov E=    -402.1045862     t=     2961.3
Qu       1459 E=     -377.0029294029 steps=  427 RMS= 0.89981E-03 Markov E=    -402.1045862     t=     2962.7
Qu       1460 E=     -398.1374820688 steps=  318 RMS= 0.97510E-03 Markov E=    -402.1045862     t=     2969.0
Qu       1461 E=     -401.3900738587 steps=  302 RMS= 0.90074E-03 Markov E=    -402.1045862     t=     2969.7
Qu       1462 E=     -401.3900420354 steps=  353 RMS= 0.90350E-03 Markov E=    -401.3900739     t=     2970.6
Qu       1463 E=     -402.1045795949 steps=  292 RMS= 0.85271E-03 Markov E=    -401.3900420     t=     2971.3
Qu       1464 E=     -389.6673954425 steps=  474 RMS= 0.95330E-03 Markov E=    -402.1045796     t=     2972.6
Qu       1465 E=     -393.5597424221 steps=  432 RMS= 0.98403E-03 Markov E=    -402.1045796     t=     2973.8
Qu       1466 E=     -391.2621415853 steps=  562 RMS= 0.91279E-03 Markov E=    -402.1045796     t=     2975.6
Qu       1467 E=     -397.3186916595 steps=  290 RMS= 0.87401E-03 Markov E=    -402.1045796     t=     2976.3
Qu       1468 E=     -381.6935877730 steps=  572 RMS= 0.94371E-03 Markov E=    -402.1045796     t=     2978.1
Qu       1469 E=     -397.6043268923 steps=  430 RMS= 0.99824E-03 Markov E=    -402.1045796     t=     2982.2
Qu       1470 E=     -380.1702721396 steps=  552 RMS= 0.94559E-03 Markov E=    -402.1045796     t=     2984.0
Qu       1471 E=     -385.0105440501 steps=  700 RMS= 0.70805E-03 Markov E=    -402.1045796     t=     2986.3
Qu       1472 E=     -388.8081436792 steps=  479 RMS= 0.94755E-03 Markov E=    -402.1045796     t=     2987.6
Qu       1473 E=     -393.5597433385 steps=  423 RMS= 0.96365E-03 Markov E=    -402.1045796     t=     2995.0
Qu       1474 E=     -402.1045798939 steps=  320 RMS= 0.87283E-03 Markov E=    -402.1045796     t=     2995.8
Qu       1475 E=     -379.9622521063 steps=  638 RMS= 0.95777E-03 Markov E=    -402.1045799     t=     2997.9
Qu       1476 E=     -398.1374667160 steps=  325 RMS= 0.80608E-03 Markov E=    -402.1045799     t=     2998.7
Qu       1477 E=     -379.6302094455 steps=  736 RMS= 0.66826E-03 Markov E=    -402.1045799     t=     3001.2
Qu       1478 E=     -391.9613136233 steps=  461 RMS= 0.99357E-03 Markov E=    -402.1045799     t=     3002.5
Qu       1479 E=     -391.6690958151 steps=  459 RMS= 0.88943E-03 Markov E=    -402.1045799     t=     3003.8
Qu       1480 E=     -402.1045780564 steps=  248 RMS= 0.87200E-03 Markov E=    -402.1045799     t=     3004.4
Qu       1481 E=     -400.8132291243 steps=  435 RMS= 0.85995E-03 Markov E=    -402.1045781     t=     3005.6
Qu       1482 E=     -393.5597244566 steps=  381 RMS= 0.97468E-03 Markov E=    -400.8132291     t=     3006.6
Qu       1483 E=     -400.1409223033 steps=  309 RMS= 0.92465E-03 Markov E=    -400.8132291     t=     3012.8
Qu       1484 E=     -389.8664539605 steps=  350 RMS= 0.97397E-03 Markov E=    -400.8132291     t=     3013.8
Qu       1485 E=     -402.1045786453 steps=  370 RMS= 0.95183E-03 Markov E=    -400.8132291     t=     3014.9
Qu       1486 E=     -371.9818026045 steps=  730 RMS= 0.86848E-03 Markov E=    -402.1045786     t=     3017.7
Qu       1487 E=     -401.3900779290 steps=  540 RMS= 0.83505E-03 Markov E=    -402.1045786     t=     3019.6
Qu       1488 E=     -386.1466818030 steps=  577 RMS= 0.76861E-03 Markov E=    -401.3900779     t=     3028.8
Qu       1489 E=     -392.1031799660 steps=  447 RMS= 0.80508E-03 Markov E=    -401.3900779     t=     3030.2
Qu       1490 E=     -400.8132214751 steps=  309 RMS= 0.82880E-03 Markov E=    -401.3900779     t=     3031.0
Qu       1491 E=     -397.6043176717 steps=  319 RMS= 0.97394E-03 Markov E=    -400.8132215     t=     3031.9
Qu       1492 E=     -369.8634202871 steps=  796 RMS= 0.84945E-03 Markov E=    -400.8132215     t=     3035.1
Qu       1493 E=     -381.4795918104 steps=  628 RMS= 0.82045E-03 Markov E=    -400.8132215     t=     3040.4
Qu       1494 E=     -386.2347105595 steps=  412 RMS= 0.95352E-03 Markov E=    -400.8132215     t=     3041.6
Qu       1495 E=     -376.4204038169 steps=  525 RMS= 0.93978E-03 Markov E=    -400.8132215     t=     3043.4
Qu       1496 E=     -372.0687848222 steps=  524 RMS= 0.72366E-03 Markov E=    -400.8132215     t=     3045.1
Qu       1497 E=     -400.8132117547 steps=  305 RMS= 0.89017E-03 Markov E=    -400.8132215     t=     3046.0
Qu       1498 E=     -400.8132198149 steps=  319 RMS= 0.91405E-03 Markov E=    -400.8132118     t=     3053.1
Qu       1499 E=     -394.2856426165 steps=  329 RMS= 0.98554E-03 Markov E=    -400.8132198     t=     3053.9
Qu       1500 E=     -388.8850453391 steps=  682 RMS= 0.90380E-03 Markov E=    -400.8132198     t=     3056.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu       1501 E=     -387.4727122909 steps=  456 RMS= 0.78496E-03 Markov E=    -400.8132198     t=     3058.1
Qu       1502 E=     -390.4462815231 steps=  425 RMS= 0.86935E-03 Markov E=    -400.8132198     t=     3062.8
Qu       1503 E=     -400.1409270850 steps=  323 RMS= 0.94219E-03 Markov E=    -400.8132198     t=     3063.6
Qu       1504 E=     -402.1045614781 steps=  394 RMS= 0.98677E-03 Markov E=    -400.8132198     t=     3064.8
Qu       1505 E=     -391.9593114387 steps=  770 RMS= 0.76179E-03 Markov E=    -402.1045615     t=     3068.0
Qu       1506 E=     -382.4655044962 steps=  649 RMS= 0.81448E-03 Markov E=    -402.1045615     t=     3070.4
Qu       1507 E=     -394.3299268815 steps=  418 RMS= 0.86743E-03 Markov E=    -402.1045615     t=     3071.7
Qu       1508 E=     -397.6043153269 steps=  371 RMS= 0.92819E-03 Markov E=    -402.1045615     t=     3072.8
Qu       1509 E=     -401.3900695343 steps=  404 RMS= 0.60084E-03 Markov E=    -402.1045615     t=     3074.0
Qu       1510 E=     -394.3299308993 steps=  571 RMS= 0.87367E-03 Markov E=    -401.3900695     t=     3082.3
Qu       1511 E=     -381.9891857772 steps=  594 RMS= 0.99864E-03 Markov E=    -401.3900695     t=     3085.1
Qu       1512 E=     -387.8653430261 steps=  436 RMS= 0.72095E-03 Markov E=    -401.3900695     t=     3086.4
Qu       1513 E=     -394.3299396127 steps=  395 RMS= 0.79595E-03 Markov E=    -401.3900695     t=     3087.7
Qu       1514 E=     -401.3900430669 steps=  280 RMS= 0.96982E-03 Markov E=    -401.3900695     t=     3092.7
Qu       1515 E=     -386.3510135931 steps=  478 RMS= 0.95328E-03 Markov E=    -401.3900431     t=     3094.7
Qu       1516 E=     -385.5397752423 steps=  498 RMS= 0.97486E-03 Markov E=    -401.3900431     t=     3096.2
Qu       1517 E=     -396.1607889546 steps=  415 RMS= 0.82333E-03 Markov E=    -401.3900431     t=     3097.3
Qu       1518 E=     -400.8132274223 steps=  618 RMS= 0.85166E-03 Markov E=    -401.3900431     t=     3099.3
Qu       1519 E=     -391.2621208615 steps=  477 RMS= 0.96688E-03 Markov E=    -400.8132274     t=     3102.8
Qu       1520 E=     -390.5408937730 steps=  367 RMS= 0.86952E-03 Markov E=    -400.8132274     t=     3107.0
Qu       1521 E=     -400.8132234081 steps=  310 RMS= 0.78786E-03 Markov E=    -400.8132274     t=     3107.7
Qu       1522 E=     -381.7028480707 steps=  450 RMS= 0.99344E-03 Markov E=    -400.8132234     t=     3109.0
Qu       1523 E=     -400.8132225359 steps=  487 RMS= 0.99885E-03 Markov E=    -400.8132234     t=     3110.5
Qu       1524 E=     -402.1045792021 steps=  318 RMS= 0.89579E-03 Markov E=    -400.8132225     t=     3111.3
Qu       1525 E=     -396.8818235897 steps=  405 RMS= 0.89424E-03 Markov E=    -402.1045792     t=     3112.4
Qu       1526 E=     -402.1045806062 steps=  384 RMS= 0.82879E-03 Markov E=    -402.1045792     t=     3113.4
Qu       1527 E=     -391.9593007337 steps=  732 RMS= 0.89291E-03 Markov E=    -402.1045806     t=     3115.9
Qu       1528 E=     -389.5877010853 steps=  439 RMS= 0.89763E-03 Markov E=    -402.1045806     t=     3117.1
Qu       1529 E=     -393.5597405471 steps=  358 RMS= 0.82655E-03 Markov E=    -402.1045806     t=     3118.1
Qu       1530 E=     -391.2621304165 steps=  490 RMS= 0.83885E-03 Markov E=    -402.1045806     t=     3119.5
Qu       1531 E=     -391.9593149145 steps=  931 RMS= 0.82837E-03 Markov E=    -402.1045806     t=     3122.9
Qu       1532 E=     -387.4726978079 steps=  475 RMS= 0.98014E-03 Markov E=    -402.1045806     t=     3124.3
Qu       1533 E=     -379.6299803026 steps=  671 RMS= 0.99105E-03 Markov E=    -402.1045806     t=     3126.5
Qu       1534 E=     -388.8850475639 steps=  570 RMS= 0.95833E-03 Markov E=    -402.1045806     t=     3128.3
Qu       1535 E=     -398.1374718478 steps=  363 RMS= 0.97875E-03 Markov E=    -402.1045806     t=     3129.2
Qu       1536 E=     -402.1045776646 steps=  325 RMS= 0.82146E-03 Markov E=    -398.1374718     t=     3130.1
Qu       1537 E=     -402.1045781916 steps=  332 RMS= 0.88340E-03 Markov E=    -402.1045777     t=     3130.9
Qu       1538 E=     -387.0905845084 steps=  501 RMS= 0.97773E-03 Markov E=    -402.1045782     t=     3132.4
Qu       1539 E=     -384.3470376838 steps=  487 RMS= 0.94604E-03 Markov E=    -402.1045782     t=     3133.9
Qu       1540 E=     -390.4229879428 steps=  401 RMS= 0.96664E-03 Markov E=    -402.1045782     t=     3135.0
Qu       1541 E=     -391.9593167026 steps=  594 RMS= 0.80246E-03 Markov E=    -402.1045782     t=     3136.9
Qu       1542 E=     -394.3299289947 steps=  430 RMS= 0.82797E-03 Markov E=    -402.1045782     t=     3138.1
Qu       1543 E=     -382.9033862284 steps=  547 RMS= 0.82518E-03 Markov E=    -402.1045782     t=     3139.8
Qu       1544 E=     -389.5739376968 steps=  463 RMS= 0.99101E-03 Markov E=    -402.1045782     t=     3141.1
Qu       1545 E=     -389.8130434681 steps=  695 RMS= 0.72642E-03 Markov E=    -402.1045782     t=     3143.4
Qu       1546 E=     -398.1374400587 steps=  287 RMS= 0.99464E-03 Markov E=    -402.1045782     t=     3144.1
Qu       1547 E=     -390.3573228449 steps= 1069 RMS= 0.93799E-03 Markov E=    -402.1045782     t=     3148.2
Qu       1548 E=     -383.3510156357 steps=  538 RMS= 0.86364E-03 Markov E=    -402.1045782     t=     3149.8
Qu       1549 E=     -390.1276839641 steps=  406 RMS= 0.87936E-03 Markov E=    -402.1045782     t=     3150.9
Qu       1550 E=     -389.2469131436 steps=  471 RMS= 0.92147E-03 Markov E=    -402.1045782     t=     3152.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu       1551 E=     -390.6730932269 steps=  610 RMS= 0.87528E-03 Markov E=    -402.1045782     t=     3154.3
Qu       1552 E=     -382.0023893915 steps=  575 RMS= 0.73431E-03 Markov E=    -402.1045782     t=     3156.1
Qu       1553 E=     2098.8885914111 steps=  389 RMS= 0.99173E-03 Markov E=    -402.1045782     t=     3157.1
Qu       1554 E=     -394.3299085731 steps=  388 RMS= 0.94381E-03 Markov E=    -402.1045782     t=     3158.2
Qu       1555 E=     -388.3413638756 steps=  677 RMS= 0.90735E-03 Markov E=    -402.1045782     t=     3160.4
Qu       1556 E=     -402.1045699904 steps=  354 RMS= 0.98940E-03 Markov E=    -402.1045782     t=     3161.4
Qu       1557 E=     -385.8349192288 steps=  407 RMS= 0.98125E-03 Markov E=    -402.1045700     t=     3162.5
Qu       1558 E=     -398.1374816726 steps=  575 RMS= 0.98403E-03 Markov E=    -402.1045700     t=     3164.3
Qu       1559 E=     -389.2468989510 steps=  368 RMS= 0.96211E-03 Markov E=    -402.1045700     t=     3165.3
Qu       1560 E=     -397.2646795195 steps=  544 RMS= 0.95522E-03 Markov E=    -402.1045700     t=     3167.0
Qu       1561 E=     -391.7818124444 steps=  728 RMS= 0.71315E-03 Markov E=    -402.1045700     t=     3169.4
Qu       1562 E=     -402.1045670270 steps=  273 RMS= 0.86731E-03 Markov E=    -402.1045700     t=     3170.1
Qu       1563 E=     -398.1374634517 steps=  271 RMS= 0.94742E-03 Markov E=    -402.1045670     t=     3170.7
Qu       1564 E=     -397.6043289139 steps=  323 RMS= 0.89728E-03 Markov E=    -398.1374635     t=     3171.5
Qu       1565 E=     -397.6043186699 steps=  320 RMS= 0.93827E-03 Markov E=    -397.6043289     t=     3172.4
Qu       1566 E=     -397.6043059467 steps=  299 RMS= 0.79451E-03 Markov E=    -397.6043187     t=     3173.1
Qu       1567 E=     -400.8132186869 steps=  432 RMS= 0.94816E-03 Markov E=    -397.6043059     t=     3174.3
Qu       1568 E=     -394.2856540232 steps=  337 RMS= 0.84251E-03 Markov E=    -400.8132187     t=     3175.2
Qu       1569 E=     -397.6043287323 steps=  288 RMS= 0.91381E-03 Markov E=    -400.8132187     t=     3175.8
Qu       1570 E=     -387.4727197576 steps=  533 RMS= 0.96430E-03 Markov E=    -400.8132187     t=     3177.5
Qu       1571 E=     -386.5513033815 steps=  784 RMS= 0.98169E-03 Markov E=    -400.8132187     t=     3180.2
Qu       1572 E=     -388.1396978828 steps=  426 RMS= 0.86482E-03 Markov E=    -400.8132187     t=     3181.4
Qu       1573 E=     -382.6933741144 steps=  582 RMS= 0.99174E-03 Markov E=    -400.8132187     t=     3183.2
Qu       1574 E=     -384.1116010994 steps=  451 RMS= 0.86284E-03 Markov E=    -400.8132187     t=     3184.5
Qu       1575 E=     -400.8132246435 steps=  457 RMS= 0.98135E-03 Markov E=    -400.8132187     t=     3185.8
Qu       1576 E=     -384.6877563546 steps=  343 RMS= 0.93154E-03 Markov E=    -400.8132246     t=     3186.7
Qu       1577 E=     -376.4938371731 steps=  689 RMS= 0.89496E-03 Markov E=    -400.8132246     t=     3189.1
Qu       1578 E=     -377.2455386169 steps= 1124 RMS= 0.99718E-03 Markov E=    -400.8132246     t=     3193.1
Qu       1579 E=     -386.6663623589 steps=  828 RMS= 0.91181E-03 Markov E=    -400.8132246     t=     3196.1
Qu       1580 E=     -382.3223824244 steps=  561 RMS= 0.99882E-03 Markov E=    -400.8132246     t=     3197.8
Qu       1581 E=     -400.8132198653 steps=  315 RMS= 0.94078E-03 Markov E=    -400.8132246     t=     3198.6
Qu       1582 E=     -397.6043342092 steps=  392 RMS= 0.72352E-03 Markov E=    -400.8132199     t=     3199.7
Qu       1583 E=     -398.1374639637 steps=  289 RMS= 0.98522E-03 Markov E=    -397.6043342     t=     3200.4
Qu       1584 E=     -390.8555718051 steps=  446 RMS= 0.96356E-03 Markov E=    -398.1374640     t=     3201.6
Qu       1585 E=     -391.2621461976 steps=  535 RMS= 0.81703E-03 Markov E=    -398.1374640     t=     3203.3
Qu       1586 E=     -391.0838797377 steps=  964 RMS= 0.91316E-03 Markov E=    -398.1374640     t=     3206.9
Qu       1587 E=     -398.1374732079 steps=  320 RMS= 0.97573E-03 Markov E=    -398.1374640     t=     3207.7
Qu       1588 E=     -396.2532742536 steps=  420 RMS= 0.94679E-03 Markov E=    -398.1374732     t=     3208.8
Qu       1589 E=     -389.8288785029 steps=  841 RMS= 0.96325E-03 Markov E=    -398.1374732     t=     3211.9
Qu       1590 E=     -397.6043115285 steps=  285 RMS= 0.86567E-03 Markov E=    -398.1374732     t=     3212.6
Qu       1591 E=     -385.6355946183 steps=  679 RMS= 0.85420E-03 Markov E=    -397.6043115     t=     3214.8
Qu       1592 E=     -396.8280329346 steps=  342 RMS= 0.89318E-03 Markov E=    -397.6043115     t=     3215.7
Qu       1593 E=     -393.5597488036 steps=  454 RMS= 0.90089E-03 Markov E=    -397.6043115     t=     3217.0
Qu       1594 E=     -393.5597153628 steps=  340 RMS= 0.78434E-03 Markov E=    -397.6043115     t=     3217.8
Qu       1595 E=     -376.1627417148 steps=  639 RMS= 0.92031E-03 Markov E=    -397.6043115     t=     3219.9
Qu       1596 E=     -393.5597340638 steps=  454 RMS= 0.86279E-03 Markov E=    -397.6043115     t=     3221.2
Qu       1597 E=     -393.3853483194 steps=  417 RMS= 0.81999E-03 Markov E=    -397.6043115     t=     3222.3
Qu       1598 E=     -396.2532715220 steps=  391 RMS= 0.97505E-03 Markov E=    -397.6043115     t=     3223.3
Qu       1599 E=     -394.9256427357 steps=  372 RMS= 0.84317E-03 Markov E=    -396.2532715     t=     3224.3
Qu       1600 E=     -396.2532579280 steps=  279 RMS= 0.89613E-03 Markov E=    -396.2532715     t=     3225.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       1601 E=     -396.2532593990 steps=  292 RMS= 0.94891E-03 Markov E=    -396.2532579     t=     3225.7
Qu       1602 E=     -396.2532734092 steps=  302 RMS= 0.98377E-03 Markov E=    -396.2532594     t=     3226.5
Qu       1603 E=     -396.2532838793 steps=  519 RMS= 0.71744E-03 Markov E=    -396.2532734     t=     3228.0
Qu       1604 E=     -394.0638300286 steps=  408 RMS= 0.78734E-03 Markov E=    -396.2532839     t=     3229.1
Qu       1605 E=     -396.2532759391 steps=  315 RMS= 0.83279E-03 Markov E=    -396.2532839     t=     3229.9
Qu       1606 E=     -393.3919497883 steps=  492 RMS= 0.79096E-03 Markov E=    -396.2532759     t=     3231.4
Qu       1607 E=     -393.9888593063 steps=  409 RMS= 0.71874E-03 Markov E=    -396.2532759     t=     3232.5
Qu       1608 E=     -391.1597395712 steps=  759 RMS= 0.96893E-03 Markov E=    -396.2532759     t=     3235.1
Qu       1609 E=     -384.9075931675 steps=  776 RMS= 0.80722E-03 Markov E=    -396.2532759     t=     3237.8
Qu       1610 E=     -396.2532705242 steps=  379 RMS= 0.81463E-03 Markov E=    -396.2532759     t=     3238.8
Qu       1611 E=     -382.1887871672 steps=  497 RMS= 0.94428E-03 Markov E=    -396.2532705     t=     3240.2
Qu       1612 E=     -394.0805546718 steps=  296 RMS= 0.97642E-03 Markov E=    -396.2532705     t=     3240.9
Qu       1613 E=     -393.5831095898 steps=  361 RMS= 0.77090E-03 Markov E=    -394.0805547     t=     3241.8
Qu       1614 E=     -393.5831128183 steps=  318 RMS= 0.80710E-03 Markov E=    -393.5831096     t=     3242.6
Qu       1615 E=     -396.2532808007 steps=  398 RMS= 0.75386E-03 Markov E=    -393.5831128     t=     3243.7
Qu       1616 E=     2098.8474714924 steps=  338 RMS= 0.96829E-03 Markov E=    -396.2532808     t=     3244.6
Qu       1617 E=     -390.4462853389 steps=  341 RMS= 0.92093E-03 Markov E=    -396.2532808     t=     3245.4
Qu       1618 E=     -377.3332103668 steps=  769 RMS= 0.85378E-03 Markov E=    -396.2532808     t=     3248.0
Qu       1619 E=     -390.4462637962 steps=  376 RMS= 0.86257E-03 Markov E=    -396.2532808     t=     3249.0
Qu       1620 E=     -396.2532658588 steps=  263 RMS= 0.76353E-03 Markov E=    -396.2532808     t=     3249.6
Qu       1621 E=     -379.0071769018 steps=  451 RMS= 0.64140E-03 Markov E=    -396.2532659     t=     3250.9
Qu       1622 E=     -389.3049442755 steps=  483 RMS= 0.89722E-03 Markov E=    -396.2532659     t=     3252.2
Qu       1623 E=     -396.2532592649 steps=  281 RMS= 0.89989E-03 Markov E=    -396.2532659     t=     3252.9
Qu       1624 E=     -396.2532721794 steps=  376 RMS= 0.99672E-03 Markov E=    -396.2532593     t=     3253.9
Qu       1625 E=     -376.0662452353 steps=  486 RMS= 0.94545E-03 Markov E=    -396.2532722     t=     3255.3
Qu       1626 E=     -382.4809682831 steps=  449 RMS= 0.92388E-03 Markov E=    -396.2532722     t=     3256.6
Qu       1627 E=     -380.5866550518 steps=  714 RMS= 0.99985E-03 Markov E=    -396.2532722     t=     3259.0
Qu       1628 E=     -394.9256511462 steps=  557 RMS= 0.96052E-03 Markov E=    -396.2532722     t=     3260.7
Qu       1629 E=     -396.2532616384 steps=  319 RMS= 0.94561E-03 Markov E=    -396.2532722     t=     3261.5
Qu       1630 E=     -384.7381847991 steps=  557 RMS= 0.97363E-03 Markov E=    -396.2532616     t=     3263.3
Qu       1631 E=     -396.2532753159 steps=  455 RMS= 0.99099E-03 Markov E=    -396.2532616     t=     3264.6
Qu       1632 E=     -397.6043216303 steps=  477 RMS= 0.98904E-03 Markov E=    -396.2532753     t=     3266.0
Qu       1633 E=     -397.6043123912 steps=  373 RMS= 0.94728E-03 Markov E=    -397.6043216     t=     3266.9
Qu       1634 E=     -382.1427729528 steps=  494 RMS= 0.95491E-03 Markov E=    -397.6043124     t=     3268.4
Qu       1635 E=     -393.7238028033 steps=  374 RMS= 0.84312E-03 Markov E=    -397.6043124     t=     3269.3
Qu       1636 E=     -398.1374707873 steps=  314 RMS= 0.83761E-03 Markov E=    -397.6043124     t=     3270.1
Qu       1637 E=     -385.6472465863 steps=  467 RMS= 0.96798E-03 Markov E=    -398.1374708     t=     3271.5
Qu       1638 E=     -382.1172212841 steps=  391 RMS= 0.92990E-03 Markov E=    -398.1374708     t=     3272.5
Qu       1639 E=     -402.1045724483 steps=  492 RMS= 0.92292E-03 Markov E=    -398.1374708     t=     3274.0
Qu       1640 E=     -389.8664680521 steps=  406 RMS= 0.96326E-03 Markov E=    -402.1045724     t=     3275.1
Qu       1641 E=     -394.3299227443 steps=  396 RMS= 0.96479E-03 Markov E=    -402.1045724     t=     3276.1
Qu       1642 E=     -391.9593104356 steps=  360 RMS= 0.90821E-03 Markov E=    -402.1045724     t=     3277.1
Qu       1643 E=     -402.1045778825 steps=  259 RMS= 0.94119E-03 Markov E=    -402.1045724     t=     3277.7
Qu       1644 E=     -401.3900382532 steps=  363 RMS= 0.92202E-03 Markov E=    -402.1045779     t=     3278.6
Qu       1645 E=     -393.5597333216 steps=  339 RMS= 0.94387E-03 Markov E=    -401.3900383     t=     3279.5
Qu       1646 E=     -394.3299158941 steps=  398 RMS= 0.94895E-03 Markov E=    -401.3900383     t=     3280.5
Qu       1647 E=     -389.2111237377 steps=  456 RMS= 0.89101E-03 Markov E=    -401.3900383     t=     3281.9
Qu       1648 E=     -401.3900476469 steps=  289 RMS= 0.92576E-03 Markov E=    -401.3900383     t=     3282.6
Qu       1649 E=     -383.7351753977 steps=  665 RMS= 0.92236E-03 Markov E=    -401.3900476     t=     3284.8
Qu       1650 E=     -398.1374755473 steps=  407 RMS= 0.84769E-03 Markov E=    -401.3900476     t=     3285.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu       1651 E=     -402.1045613876 steps=  288 RMS= 0.92074E-03 Markov E=    -401.3900476     t=     3286.6
Qu       1652 E=     -391.9593135966 steps=  409 RMS= 0.68635E-03 Markov E=    -402.1045614     t=     3287.7
Qu       1653 E=     -373.4520732389 steps=  517 RMS= 0.90734E-03 Markov E=    -402.1045614     t=     3289.3
Qu       1654 E=     -383.7555805562 steps=  581 RMS= 0.86877E-03 Markov E=    -402.1045614     t=     3291.1
Qu       1655 E=     -398.1374778286 steps=  307 RMS= 0.80312E-03 Markov E=    -402.1045614     t=     3291.9
Qu       1656 E=     -384.0579371814 steps=  912 RMS= 0.68798E-03 Markov E=    -402.1045614     t=     3295.2
Qu       1657 E=     -402.1045803634 steps=  258 RMS= 0.93719E-03 Markov E=    -402.1045614     t=     3295.9
Qu       1658 E=     -392.5840166582 steps=  367 RMS= 0.96894E-03 Markov E=    -402.1045804     t=     3296.8
Qu       1659 E=     -402.1045742705 steps=  257 RMS= 0.95342E-03 Markov E=    -402.1045804     t=     3297.4
Qu       1660 E=     -400.8132064433 steps=  291 RMS= 0.72963E-03 Markov E=    -402.1045743     t=     3298.1
Qu       1661 E=     -390.2520521427 steps=  354 RMS= 0.75613E-03 Markov E=    -402.1045743     t=     3299.1
Qu       1662 E=     -398.1374675746 steps=  346 RMS= 0.94237E-03 Markov E=    -402.1045743     t=     3299.9
Qu       1663 E=     -402.1045806437 steps=  270 RMS= 0.69948E-03 Markov E=    -402.1045743     t=     3300.6
Qu       1664 E=     -402.1045708681 steps=  405 RMS= 0.97484E-03 Markov E=    -402.1045806     t=     3301.7
Qu       1665 E=     -392.5840443245 steps=  352 RMS= 0.82219E-03 Markov E=    -402.1045709     t=     3302.6
Qu       1666 E=     -392.5840535072 steps=  355 RMS= 0.60096E-03 Markov E=    -392.5840443     t=     3303.5
Qu       1667 E=     -400.1409376348 steps=  345 RMS= 0.95607E-03 Markov E=    -392.5840535     t=     3304.4
Qu       1668 E=     -385.5831217453 steps=  649 RMS= 0.89474E-03 Markov E=    -400.1409376     t=     3306.5
Qu       1669 E=     -389.2619604235 steps=  416 RMS= 0.77263E-03 Markov E=    -400.1409376     t=     3307.6
Qu       1670 E=     -390.7468645289 steps=  630 RMS= 0.94312E-03 Markov E=    -400.1409376     t=     3309.7
Qu       1671 E=     -393.5597429229 steps=  658 RMS= 0.75030E-03 Markov E=    -400.1409376     t=     3311.9
Qu       1672 E=     -397.3186961744 steps=  409 RMS= 0.99615E-03 Markov E=    -400.1409376     t=     3313.0
Qu       1673 E=     -380.7892273624 steps= 1133 RMS= 0.83268E-03 Markov E=    -400.1409376     t=     3317.3
Qu       1674 E=     -397.6043050478 steps=  296 RMS= 0.94480E-03 Markov E=    -400.1409376     t=     3318.0
Qu       1675 E=     -380.2691610745 steps=  842 RMS= 0.96584E-03 Markov E=    -400.1409376     t=     3321.0
Qu       1676 E=     -383.4279396015 steps=  741 RMS= 0.99393E-03 Markov E=    -400.1409376     t=     3323.5
Qu       1677 E=     -389.5097041306 steps=  393 RMS= 0.97794E-03 Markov E=    -400.1409376     t=     3324.6
Qu       1678 E=     -390.6731284971 steps=  467 RMS= 0.72711E-03 Markov E=    -400.1409376     t=     3325.9
Qu       1679 E=     -400.1408982193 steps=  337 RMS= 0.87682E-03 Markov E=    -400.1409376     t=     3326.8
Qu       1680 E=     -392.8503353333 steps=  311 RMS= 0.90603E-03 Markov E=    -400.1408982     t=     3327.5
Qu       1681 E=     -397.6043138844 steps=  345 RMS= 0.89433E-03 Markov E=    -400.1408982     t=     3328.4
Qu       1682 E=     -393.5597353371 steps=  358 RMS= 0.94899E-03 Markov E=    -400.1408982     t=     3329.3
Qu       1683 E=     -400.8132129640 steps=  357 RMS= 0.90682E-03 Markov E=    -400.1408982     t=     3330.3
Qu       1684 E=     -383.8364537373 steps=  421 RMS= 0.64777E-03 Markov E=    -400.8132130     t=     3331.4
Qu       1685 E=     -402.1045859269 steps=  345 RMS= 0.76964E-03 Markov E=    -400.8132130     t=     3332.3
Qu       1686 E=     -402.1045728175 steps=  334 RMS= 0.95289E-03 Markov E=    -402.1045859     t=     3333.2
Qu       1687 E=     -401.3900144024 steps=  283 RMS= 0.97781E-03 Markov E=    -402.1045728     t=     3333.8
Qu       1688 E=     -389.2057464869 steps=  477 RMS= 0.73844E-03 Markov E=    -402.1045728     t=     3335.2
Qu       1689 E=     -388.4092023810 steps=  325 RMS= 0.85720E-03 Markov E=    -402.1045728     t=     3336.0
Qu       1690 E=     -391.3920673791 steps=  335 RMS= 0.79441E-03 Markov E=    -402.1045728     t=     3336.9
Qu       1691 E=     -389.2469036529 steps=  395 RMS= 0.96891E-03 Markov E=    -402.1045728     t=     3338.0
Qu       1692 E=     -381.6690575509 steps=  413 RMS= 0.75366E-03 Markov E=    -402.1045728     t=     3339.1
Qu       1693 E=     -385.3582730497 steps=  411 RMS= 0.86588E-03 Markov E=    -402.1045728     t=     3340.2
Qu       1694 E=     -390.7798779326 steps=  414 RMS= 0.96548E-03 Markov E=    -402.1045728     t=     3341.3
Qu       1695 E=     -385.6166553903 steps=  440 RMS= 0.85593E-03 Markov E=    -402.1045728     t=     3342.6
Qu       1696 E=     -385.9593682954 steps=  481 RMS= 0.88292E-03 Markov E=    -402.1045728     t=     3344.0
Qu       1697 E=     -397.6043036396 steps=  349 RMS= 0.97365E-03 Markov E=    -402.1045728     t=     3344.9
Qu       1698 E=     -402.1045804704 steps=  359 RMS= 0.91189E-03 Markov E=    -402.1045728     t=     3345.8
Qu       1699 E=     -393.5597350871 steps=  421 RMS= 0.82300E-03 Markov E=    -402.1045805     t=     3347.0
Qu       1700 E=     -383.0818171949 steps=  469 RMS= 0.99872E-03 Markov E=    -402.1045805     t=     3348.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       1701 E=     -401.3900527997 steps=  409 RMS= 0.91933E-03 Markov E=    -402.1045805     t=     3349.5
Qu       1702 E=     -401.3900520113 steps=  334 RMS= 0.96945E-03 Markov E=    -402.1045805     t=     3350.4
Qu       1703 E=     -398.1374733486 steps=  406 RMS= 0.57375E-03 Markov E=    -402.1045805     t=     3351.5
Qu       1704 E=     -371.7487595065 steps=  579 RMS= 0.87783E-03 Markov E=    -402.1045805     t=     3353.2
Qu       1705 E=     -390.9556265626 steps=  388 RMS= 0.98828E-03 Markov E=    -402.1045805     t=     3354.3
Qu       1706 E=     -402.1045848348 steps=  374 RMS= 0.83843E-03 Markov E=    -402.1045805     t=     3355.3
Qu       1707 E=     -391.2621454980 steps=  420 RMS= 0.70026E-03 Markov E=    -402.1045848     t=     3356.4
Qu       1708 E=     -401.3900704093 steps=  295 RMS= 0.93742E-03 Markov E=    -402.1045848     t=     3357.1
Qu       1709 E=     -391.6690760110 steps=  422 RMS= 0.92458E-03 Markov E=    -401.3900704     t=     3358.3
Qu       1710 E=     -398.1374766252 steps=  294 RMS= 0.90067E-03 Markov E=    -401.3900704     t=     3359.0
Qu       1711 E=     -402.1045673495 steps=  403 RMS= 0.87435E-03 Markov E=    -401.3900704     t=     3360.1
Qu       1712 E=     -402.1045704954 steps=  294 RMS= 0.98026E-03 Markov E=    -402.1045673     t=     3360.8
Qu       1713 E=     -391.9593125821 steps=  531 RMS= 0.99039E-03 Markov E=    -402.1045705     t=     3362.4
Qu       1714 E=     -382.6506204839 steps=  632 RMS= 0.90224E-03 Markov E=    -402.1045705     t=     3364.5
Qu       1715 E=     -383.3955529410 steps=  529 RMS= 0.96204E-03 Markov E=    -402.1045705     t=     3366.1
Qu       1716 E=     -387.8662622923 steps=  425 RMS= 0.80003E-03 Markov E=    -402.1045705     t=     3367.3
Qu       1717 E=     -401.3900670378 steps=  392 RMS= 0.97140E-03 Markov E=    -402.1045705     t=     3368.3
Qu       1718 E=     -402.1045765123 steps=  296 RMS= 0.84697E-03 Markov E=    -401.3900670     t=     3369.0
Qu       1719 E=     -402.1045813069 steps=  354 RMS= 0.89015E-03 Markov E=    -402.1045765     t=     3370.0
Qu       1720 E=     -371.9820415957 steps=  656 RMS= 0.60141E-03 Markov E=    -402.1045813     t=     3372.1
Qu       1721 E=     -402.1045849785 steps=  453 RMS= 0.86017E-03 Markov E=    -402.1045813     t=     3373.4
Qu       1722 E=     -398.1374679707 steps=  440 RMS= 0.91324E-03 Markov E=    -402.1045850     t=     3374.6
Qu       1723 E=     -391.2621160243 steps=  469 RMS= 0.94519E-03 Markov E=    -402.1045850     t=     3376.0
Qu       1724 E=     -402.1045870099 steps=  245 RMS= 0.90724E-03 Markov E=    -402.1045850     t=     3376.6
Qu       1725 E=     -391.0847947569 steps=  441 RMS= 0.92383E-03 Markov E=    -402.1045870     t=     3377.8
Qu       1726 E=     -402.1045793376 steps=  254 RMS= 0.97255E-03 Markov E=    -402.1045870     t=     3378.4
Qu       1727 E=     -390.5919002932 steps=  401 RMS= 0.82715E-03 Markov E=    -402.1045793     t=     3379.5
Qu       1728 E=     -402.1045848548 steps=  259 RMS= 0.92325E-03 Markov E=    -402.1045793     t=     3380.1
Qu       1729 E=     -384.4815740051 steps=  671 RMS= 0.99304E-03 Markov E=    -402.1045849     t=     3382.3
Qu       1730 E=     -402.1045837321 steps=  272 RMS= 0.91566E-03 Markov E=    -402.1045849     t=     3383.0
Qu       1731 E=     -400.8132176661 steps=  303 RMS= 0.89959E-03 Markov E=    -402.1045837     t=     3383.7
Qu       1732 E=     -402.1045705642 steps=  302 RMS= 0.95819E-03 Markov E=    -402.1045837     t=     3384.5
Qu       1733 E=     -402.1045725532 steps=  284 RMS= 0.91506E-03 Markov E=    -402.1045706     t=     3385.2
Qu       1734 E=     -384.7000350392 steps=  499 RMS= 0.91600E-03 Markov E=    -402.1045726     t=     3386.7
Qu       1735 E=     -385.8186807678 steps=  371 RMS= 0.83042E-03 Markov E=    -402.1045726     t=     3387.6
Qu       1736 E=     -401.3900692747 steps=  260 RMS= 0.93422E-03 Markov E=    -402.1045726     t=     3388.3
Qu       1737 E=     -402.1045836541 steps=  264 RMS= 0.78279E-03 Markov E=    -401.3900693     t=     3388.9
Qu       1738 E=     -398.1374760603 steps=  294 RMS= 0.86677E-03 Markov E=    -402.1045837     t=     3389.6
Qu       1739 E=     -402.1045714152 steps=  407 RMS= 0.87569E-03 Markov E=    -402.1045837     t=     3390.7
Qu       1740 E=     -394.3299205416 steps=  344 RMS= 0.91153E-03 Markov E=    -402.1045714     t=     3391.6
Qu       1741 E=     -388.1697434486 steps=  279 RMS= 0.87592E-03 Markov E=    -402.1045714     t=     3392.3
Qu       1742 E=     -394.3299368749 steps=  414 RMS= 0.82239E-03 Markov E=    -402.1045714     t=     3393.4
Qu       1743 E=     -390.3579791282 steps=  645 RMS= 0.95748E-03 Markov E=    -402.1045714     t=     3395.5
Qu       1744 E=     -394.7737602583 steps=  557 RMS= 0.88930E-03 Markov E=    -402.1045714     t=     3397.3
Qu       1745 E=     -400.8132228899 steps=  295 RMS= 0.88502E-03 Markov E=    -402.1045714     t=     3398.0
Qu       1746 E=     -396.8280334121 steps=  310 RMS= 0.92928E-03 Markov E=    -402.1045714     t=     3398.8
Qu       1747 E=     -401.3900614379 steps=  265 RMS= 0.99781E-03 Markov E=    -402.1045714     t=     3399.4
Qu       1748 E=     -394.3299358635 steps=  439 RMS= 0.93639E-03 Markov E=    -402.1045714     t=     3400.6
Qu       1749 E=     -401.3900592030 steps=  324 RMS= 0.85845E-03 Markov E=    -402.1045714     t=     3401.4
Qu       1750 E=     -402.1045766922 steps=  259 RMS= 0.98414E-03 Markov E=    -401.3900592     t=     3402.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu       1751 E=     -389.1722261549 steps=  771 RMS= 0.92365E-03 Markov E=    -402.1045767     t=     3404.8
Qu       1752 E=     -384.7466633429 steps=  656 RMS= 0.85841E-03 Markov E=    -402.1045767     t=     3406.9
Qu       1753 E=     -402.1045828909 steps=  273 RMS= 0.78704E-03 Markov E=    -402.1045767     t=     3407.6
Qu       1754 E=     -402.1045590091 steps=  243 RMS= 0.93033E-03 Markov E=    -402.1045829     t=     3408.1
Qu       1755 E=     -370.8641296710 steps=  667 RMS= 0.77254E-03 Markov E=    -402.1045590     t=     3410.3
Qu       1756 E=     -380.6690899102 steps=  697 RMS= 0.94797E-03 Markov E=    -402.1045590     t=     3412.7
Qu       1757 E=     -390.5409021771 steps=  343 RMS= 0.90365E-03 Markov E=    -402.1045590     t=     3413.6
Qu       1758 E=     -379.7302865335 steps=  776 RMS= 0.86929E-03 Markov E=    -402.1045590     t=     3416.2
Qu       1759 E=     -394.3299282075 steps=  320 RMS= 0.90763E-03 Markov E=    -402.1045590     t=     3417.0
Qu       1760 E=     -390.9021174093 steps=  357 RMS= 0.94735E-03 Markov E=    -402.1045590     t=     3417.9
Qu       1761 E=     -402.1045801611 steps=  282 RMS= 0.93943E-03 Markov E=    -402.1045590     t=     3418.6
Qu       1762 E=     -389.2619554551 steps=  414 RMS= 0.99370E-03 Markov E=    -402.1045802     t=     3419.8
Qu       1763 E=     -396.9815747165 steps=  346 RMS= 0.97379E-03 Markov E=    -402.1045802     t=     3420.6
Qu       1764 E=     -392.0588301071 steps=  418 RMS= 0.95926E-03 Markov E=    -402.1045802     t=     3421.8
Qu       1765 E=     -382.6506129463 steps=  490 RMS= 0.72225E-03 Markov E=    -402.1045802     t=     3423.2
Qu       1766 E=     -402.1045823955 steps=  262 RMS= 0.78166E-03 Markov E=    -402.1045802     t=     3423.8
Qu       1767 E=     -389.2619524051 steps=  416 RMS= 0.93880E-03 Markov E=    -402.1045824     t=     3424.9
Qu       1768 E=     -400.8132261884 steps=  313 RMS= 0.99676E-03 Markov E=    -402.1045824     t=     3425.7
Qu       1769 E=     -389.0374581463 steps=  629 RMS= 0.94500E-03 Markov E=    -400.8132262     t=     3427.8
Qu       1770 E=     -400.8132199850 steps=  276 RMS= 0.89508E-03 Markov E=    -400.8132262     t=     3428.4
Qu       1771 E=     -397.6043342132 steps=  511 RMS= 0.99171E-03 Markov E=    -400.8132200     t=     3430.0
Qu       1772 E=     -386.5513103504 steps=  705 RMS= 0.88787E-03 Markov E=    -400.8132200     t=     3432.3
Qu       1773 E=     -380.6297198026 steps=  473 RMS= 0.80314E-03 Markov E=    -400.8132200     t=     3433.7
Qu       1774 E=     -397.6043317288 steps=  351 RMS= 0.75272E-03 Markov E=    -400.8132200     t=     3434.6
Qu       1775 E=     -381.3552078615 steps= 1325 RMS= 0.97443E-03 Markov E=    -400.8132200     t=     3439.6
Qu       1776 E=     -390.4001390350 steps=  430 RMS= 0.97184E-03 Markov E=    -400.8132200     t=     3440.8
Qu       1777 E=     -385.5831676549 steps=  723 RMS= 0.87807E-03 Markov E=    -400.8132200     t=     3443.2
Qu       1778 E=     -400.8132317131 steps=  358 RMS= 0.66386E-03 Markov E=    -400.8132200     t=     3444.1
Qu       1779 E=     -402.1045781814 steps=  318 RMS= 0.84864E-03 Markov E=    -400.8132317     t=     3444.9
Qu       1780 E=     -391.0847898979 steps=  467 RMS= 0.81325E-03 Markov E=    -402.1045782     t=     3446.2
Qu       1781 E=     -390.5918885928 steps=  338 RMS= 0.95677E-03 Markov E=    -402.1045782     t=     3447.1
Qu       1782 E=     -375.0147324500 steps=  526 RMS= 0.99963E-03 Markov E=    -402.1045782     t=     3448.7
Qu       1783 E=     -389.4872714737 steps=  417 RMS= 0.96618E-03 Markov E=    -402.1045782     t=     3449.8
Qu       1784 E=     -398.1374860044 steps=  386 RMS= 0.48984E-03 Markov E=    -402.1045782     t=     3450.8
Qu       1785 E=     -398.1374821921 steps=  463 RMS= 0.95090E-03 Markov E=    -402.1045782     t=     3452.1
Qu       1786 E=     -398.1374482346 steps=  289 RMS= 0.98480E-03 Markov E=    -402.1045782     t=     3452.8
Qu       1787 E=     -388.4451530198 steps=  708 RMS= 0.92983E-03 Markov E=    -402.1045782     t=     3455.2
Qu       1788 E=     -397.6043280009 steps=  537 RMS= 0.87667E-03 Markov E=    -402.1045782     t=     3456.8
Qu       1789 E=     -402.1045771218 steps=  268 RMS= 0.89251E-03 Markov E=    -402.1045782     t=     3457.5
Qu       1790 E=     -389.5004434889 steps=  521 RMS= 0.96773E-03 Markov E=    -402.1045771     t=     3459.1
Qu       1791 E=     -402.1045893011 steps=  434 RMS= 0.78618E-03 Markov E=    -402.1045771     t=     3460.3
Qu       1792 E=     -382.6933487821 steps=  567 RMS= 0.75172E-03 Markov E=    -402.1045893     t=     3462.0
Qu       1793 E=     -391.8788144363 steps=  344 RMS= 0.96843E-03 Markov E=    -402.1045893     t=     3462.9
Qu       1794 E=     -378.3412344199 steps=  802 RMS= 0.86928E-03 Markov E=    -402.1045893     t=     3465.7
Qu       1795 E=     -388.6688589141 steps=  622 RMS= 0.83329E-03 Markov E=    -402.1045893     t=     3467.7
Qu       1796 E=     -402.1045611650 steps=  276 RMS= 0.85191E-03 Markov E=    -402.1045893     t=     3468.4
Qu       1797 E=     -401.3900337304 steps=  363 RMS= 0.94816E-03 Markov E=    -402.1045612     t=     3469.3
Qu       1798 E=     -398.1374746377 steps=  379 RMS= 0.98864E-03 Markov E=    -401.3900337     t=     3470.3
Qu       1799 E=     -379.9240857177 steps=  724 RMS= 0.84884E-03 Markov E=    -401.3900337     t=     3472.7
Qu       1800 E=     -389.4872968997 steps=  534 RMS= 0.98386E-03 Markov E=    -401.3900337     t=     3474.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       1801 E=     -392.3095740956 steps=  447 RMS= 0.78701E-03 Markov E=    -401.3900337     t=     3475.6
Qu       1802 E=     -383.3511648898 steps=  640 RMS= 0.96497E-03 Markov E=    -401.3900337     t=     3477.7
Qu       1803 E=     -401.3900510251 steps=  270 RMS= 0.78860E-03 Markov E=    -401.3900337     t=     3478.3
Qu       1804 E=     -401.3900631590 steps=  292 RMS= 0.85820E-03 Markov E=    -401.3900510     t=     3479.1
Qu       1805 E=     -397.9184416016 steps=  325 RMS= 0.96257E-03 Markov E=    -401.3900632     t=     3479.9
Qu       1806 E=     -400.1409291535 steps=  329 RMS= 0.96535E-03 Markov E=    -401.3900632     t=     3480.7
Qu       1807 E=     -400.1409509031 steps=  346 RMS= 0.88262E-03 Markov E=    -401.3900632     t=     3481.6
Qu       1808 E=     -402.1045750175 steps=  285 RMS= 0.95423E-03 Markov E=    -401.3900632     t=     3482.3
Qu       1809 E=     -381.8387344245 steps=  485 RMS= 0.93837E-03 Markov E=    -402.1045750     t=     3483.7
Qu       1810 E=     -402.1045816509 steps=  304 RMS= 0.73449E-03 Markov E=    -402.1045750     t=     3484.4
Qu       1811 E=     -402.1045776084 steps=  282 RMS= 0.82587E-03 Markov E=    -402.1045817     t=     3485.1
Qu       1812 E=     -388.3463304572 steps=  620 RMS= 0.85493E-03 Markov E=    -402.1045776     t=     3487.1
Qu       1813 E=     -393.5597246375 steps=  363 RMS= 0.92414E-03 Markov E=    -402.1045776     t=     3488.1
Qu       1814 E=     -394.3299248932 steps=  355 RMS= 0.84221E-03 Markov E=    -402.1045776     t=     3489.0
Qu       1815 E=     -402.1045711607 steps=  357 RMS= 0.90100E-03 Markov E=    -402.1045776     t=     3489.9
Qu       1816 E=     -400.7813110083 steps=  317 RMS= 0.92459E-03 Markov E=    -402.1045712     t=     3490.7
Qu       1817 E=     2118.8445226844 steps=  667 RMS= 0.61015E-03 Markov E=    -402.1045712     t=     3493.0
Qu       1818 E=     -389.1283163581 steps=  528 RMS= 0.97786E-03 Markov E=    -402.1045712     t=     3494.6
Qu       1819 E=     -389.3499967016 steps=  653 RMS= 0.94898E-03 Markov E=    -402.1045712     t=     3496.8
Qu       1820 E=     -391.4468409814 steps=  610 RMS= 0.79843E-03 Markov E=    -402.1045712     t=     3498.8
Qu       1821 E=     -389.4872992200 steps=  462 RMS= 0.87631E-03 Markov E=    -402.1045712     t=     3500.1
Qu       1822 E=     -391.9593176924 steps=  795 RMS= 0.76874E-03 Markov E=    -402.1045712     t=     3502.9
Qu       1823 E=     -398.1374748032 steps=  349 RMS= 0.91301E-03 Markov E=    -402.1045712     t=     3503.8
Qu       1824 E=     -394.7737544391 steps=  334 RMS= 0.96736E-03 Markov E=    -402.1045712     t=     3504.6
Qu       1825 E=     -382.0424142092 steps=  573 RMS= 0.97903E-03 Markov E=    -402.1045712     t=     3506.5
Qu       1826 E=     -391.2355043046 steps=  384 RMS= 0.90567E-03 Markov E=    -402.1045712     t=     3507.5
Qu       1827 E=     -379.3277909983 steps=  678 RMS= 0.94643E-03 Markov E=    -402.1045712     t=     3509.7
Qu       1828 E=     -394.3299393394 steps=  381 RMS= 0.97949E-03 Markov E=    -402.1045712     t=     3510.7
Qu       1829 E=     -401.3900796377 steps=  301 RMS= 0.87284E-03 Markov E=    -402.1045712     t=     3511.5
Qu       1830 E=     -391.9593150794 steps=  300 RMS= 0.78670E-03 Markov E=    -401.3900796     t=     3512.2
Qu       1831 E=     -401.3900348964 steps=  294 RMS= 0.94754E-03 Markov E=    -401.3900796     t=     3512.9
Qu       1832 E=     -387.4271239860 steps=  486 RMS= 0.72557E-03 Markov E=    -401.3900349     t=     3514.4
Qu       1833 E=     -390.6731044890 steps=  656 RMS= 0.86130E-03 Markov E=    -401.3900349     t=     3516.5
Qu       1834 E=     -398.1374671400 steps=  286 RMS= 0.84299E-03 Markov E=    -401.3900349     t=     3517.2
Qu       1835 E=     -388.6205848604 steps=  704 RMS= 0.73023E-03 Markov E=    -401.3900349     t=     3519.6
Qu       1836 E=     -391.2621451473 steps=  537 RMS= 0.99648E-03 Markov E=    -401.3900349     t=     3521.2
Qu       1837 E=     -393.5597299709 steps=  467 RMS= 0.97971E-03 Markov E=    -401.3900349     t=     3522.6
Qu       1838 E=     -398.1374801498 steps=  395 RMS= 0.77286E-03 Markov E=    -401.3900349     t=     3523.6
Qu       1839 E=     -392.3828290334 steps=  306 RMS= 0.85426E-03 Markov E=    -398.1374801     t=     3524.4
Qu       1840 E=     -394.7441965783 steps=  355 RMS= 0.97919E-03 Markov E=    -398.1374801     t=     3525.3
Qu       1841 E=     -387.6103509057 steps=  521 RMS= 0.96004E-03 Markov E=    -398.1374801     t=     3526.9
Qu       1842 E=     -382.4351048998 steps=  807 RMS= 0.56180E-03 Markov E=    -398.1374801     t=     3529.7
Qu       1843 E=     -398.1374730120 steps=  300 RMS= 0.85706E-03 Markov E=    -398.1374801     t=     3530.5
Qu       1844 E=     -388.0882453694 steps=  391 RMS= 0.74547E-03 Markov E=    -398.1374730     t=     3531.5
Qu       1845 E=     -392.3610575194 steps=  490 RMS= 0.94176E-03 Markov E=    -398.1374730     t=     3532.9
Qu       1846 E=     -384.1291373524 steps=  932 RMS= 0.77091E-03 Markov E=    -398.1374730     t=     3536.4
Qu       1847 E=     -395.6471764323 steps=  391 RMS= 0.92858E-03 Markov E=    -398.1374730     t=     3537.6
Qu       1848 E=     -388.6688565115 steps=  501 RMS= 0.73046E-03 Markov E=    -398.1374730     t=     3539.3
Qu       1849 E=     -397.6043182401 steps=  276 RMS= 0.81242E-03 Markov E=    -398.1374730     t=     3539.9
Qu       1850 E=     -397.6043258555 steps=  318 RMS= 0.98475E-03 Markov E=    -397.6043182     t=     3540.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       1851 E=     -389.8064680160 steps=  475 RMS= 0.86194E-03 Markov E=    -397.6043259     t=     3542.3
Qu       1852 E=     -385.2002159487 steps=  404 RMS= 0.83334E-03 Markov E=    -397.6043259     t=     3543.6
Qu       1853 E=     -400.1409386862 steps=  374 RMS= 0.97980E-03 Markov E=    -397.6043259     t=     3544.6
Qu       1854 E=     -381.6690629883 steps=  482 RMS= 0.92846E-03 Markov E=    -400.1409387     t=     3546.2
Qu       1855 E=     -396.8280421287 steps=  340 RMS= 0.89715E-03 Markov E=    -400.1409387     t=     3547.1
Qu       1856 E=     -401.3900341051 steps=  269 RMS= 0.89260E-03 Markov E=    -400.1409387     t=     3547.8
Qu       1857 E=     -382.6933552554 steps=  494 RMS= 0.93260E-03 Markov E=    -401.3900341     t=     3549.4
Qu       1858 E=     -389.3913398055 steps=  284 RMS= 0.97353E-03 Markov E=    -401.3900341     t=     3550.2
Qu       1859 E=     -383.9189441714 steps=  665 RMS= 0.96438E-03 Markov E=    -401.3900341     t=     3552.8
Qu       1860 E=     -387.0905892457 steps=  535 RMS= 0.93273E-03 Markov E=    -401.3900341     t=     3554.6
Qu       1861 E=     -397.6043263989 steps=  519 RMS= 0.97877E-03 Markov E=    -401.3900341     t=     3556.4
Qu       1862 E=     -391.0847806762 steps=  393 RMS= 0.98079E-03 Markov E=    -401.3900341     t=     3557.6
Qu       1863 E=     -386.7822126753 steps=  483 RMS= 0.93567E-03 Markov E=    -401.3900341     t=     3559.2
Qu       1864 E=     -389.2619453649 steps=  399 RMS= 0.85192E-03 Markov E=    -401.3900341     t=     3560.4
Qu       1865 E=     -386.0003204996 steps=  521 RMS= 0.93396E-03 Markov E=    -401.3900341     t=     3562.2
Qu       1866 E=     -370.8640563321 steps=  721 RMS= 0.73408E-03 Markov E=    -401.3900341     t=     3564.9
Qu       1867 E=     -394.3299171614 steps=  339 RMS= 0.97254E-03 Markov E=    -401.3900341     t=     3565.9
Qu       1868 E=     -381.6690430936 steps=  538 RMS= 0.97344E-03 Markov E=    -401.3900341     t=     3567.7
Qu       1869 E=     -375.9762983935 steps=  590 RMS= 0.97959E-03 Markov E=    -401.3900341     t=     3569.8
Qu       1870 E=     -370.6057327203 steps=  385 RMS= 0.96764E-03 Markov E=    -401.3900341     t=     3571.0
Qu       1871 E=     -391.9593080568 steps=  313 RMS= 0.92818E-03 Markov E=    -401.3900341     t=     3571.8
Qu       1872 E=     -389.1602552530 steps=  542 RMS= 0.92495E-03 Markov E=    -401.3900341     t=     3573.7
Qu       1873 E=     -389.2619451956 steps=  393 RMS= 0.85054E-03 Markov E=    -401.3900341     t=     3574.9
Qu       1874 E=     -398.1374662545 steps=  288 RMS= 0.95174E-03 Markov E=    -401.3900341     t=     3575.6
Qu       1875 E=     -402.1045827061 steps=  269 RMS= 0.88807E-03 Markov E=    -401.3900341     t=     3576.3
Qu       1876 E=     -396.2532817218 steps=  358 RMS= 0.94244E-03 Markov E=    -402.1045827     t=     3577.3
Qu       1877 E=     -382.6506224355 steps=  472 RMS= 0.94234E-03 Markov E=    -402.1045827     t=     3578.8
Qu       1878 E=     -392.8503325106 steps=  306 RMS= 0.90214E-03 Markov E=    -402.1045827     t=     3579.6
Qu       1879 E=     -402.1045870387 steps=  364 RMS= 0.83715E-03 Markov E=    -402.1045827     t=     3580.6
Qu       1880 E=     -383.9189499320 steps=  485 RMS= 0.96784E-03 Markov E=    -402.1045870     t=     3582.2
Qu       1881 E=     -389.2619619042 steps=  447 RMS= 0.76350E-03 Markov E=    -402.1045870     t=     3583.7
Qu       1882 E=     -391.9593143540 steps=  475 RMS= 0.99757E-03 Markov E=    -402.1045870     t=     3585.2
Qu       1883 E=     -395.6471733332 steps=  376 RMS= 0.99466E-03 Markov E=    -402.1045870     t=     3586.3
Qu       1884 E=     -402.1045719710 steps=  294 RMS= 0.96033E-03 Markov E=    -402.1045870     t=     3587.1
Qu       1885 E=     -400.8132252802 steps=  403 RMS= 0.94238E-03 Markov E=    -402.1045720     t=     3588.3
Qu       1886 E=     -390.5408931070 steps=  394 RMS= 0.90795E-03 Markov E=    -402.1045720     t=     3589.4
Qu       1887 E=     -398.1374867910 steps=  497 RMS= 0.80225E-03 Markov E=    -402.1045720     t=     3591.1
Qu       1888 E=     -390.3579925181 steps=  538 RMS= 0.97441E-03 Markov E=    -402.1045720     t=     3593.0
Qu       1889 E=     -401.3900580939 steps=  310 RMS= 0.79239E-03 Markov E=    -402.1045720     t=     3593.8
Qu       1890 E=     -400.1409474234 steps=  457 RMS= 0.92795E-03 Markov E=    -402.1045720     t=     3595.3
Qu       1891 E=     -393.5597328617 steps=  376 RMS= 0.84718E-03 Markov E=    -400.1409474     t=     3596.3
Qu       1892 E=     -400.1409442603 steps=  494 RMS= 0.93795E-03 Markov E=    -400.1409474     t=     3598.0
Qu       1893 E=     -392.3095675534 steps=  372 RMS= 0.87316E-03 Markov E=    -400.1409443     t=     3599.1
Qu       1894 E=     -388.6895649950 steps=  444 RMS= 0.65938E-03 Markov E=    -400.1409443     t=     3600.4
Qu       1895 E=     -390.9408522643 steps=  377 RMS= 0.89300E-03 Markov E=    -400.1409443     t=     3601.6
Qu       1896 E=     -389.8664756314 steps=  405 RMS= 0.89684E-03 Markov E=    -400.1409443     t=     3602.8
Qu       1897 E=     -384.7000449819 steps=  488 RMS= 0.82936E-03 Markov E=    -400.1409443     t=     3604.4
Qu       1898 E=     -397.6043231800 steps=  324 RMS= 0.97785E-03 Markov E=    -400.1409443     t=     3605.3
Qu       1899 E=     -387.8653731119 steps=  640 RMS= 0.86491E-03 Markov E=    -400.1409443     t=     3607.7
Qu       1900 E=     -392.9796194042 steps=  428 RMS= 0.82048E-03 Markov E=    -400.1409443     t=     3609.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu       1901 E=     -383.7709214591 steps=  415 RMS= 0.94246E-03 Markov E=    -400.1409443     t=     3610.3
Qu       1902 E=     -400.1409297211 steps=  255 RMS= 0.85308E-03 Markov E=    -400.1409443     t=     3611.0
Qu       1903 E=     -385.6166561686 steps=  419 RMS= 0.92662E-03 Markov E=    -400.1409297     t=     3612.2
Qu       1904 E=     -400.8132128828 steps=  302 RMS= 0.89408E-03 Markov E=    -400.1409297     t=     3613.0
Qu       1905 E=     -393.5597422470 steps=  382 RMS= 0.91650E-03 Markov E=    -400.8132129     t=     3614.1
Qu       1906 E=     2108.3287655692 steps=  475 RMS= 0.85877E-03 Markov E=    -400.8132129     t=     3615.7
Qu       1907 E=     -400.8132126613 steps=  310 RMS= 0.83426E-03 Markov E=    -400.8132129     t=     3616.5
Qu       1908 E=     -372.7556375705 steps=  682 RMS= 0.57742E-03 Markov E=    -400.8132127     t=     3619.1
Qu       1909 E=     -400.8132270458 steps=  279 RMS= 0.89207E-03 Markov E=    -400.8132127     t=     3619.8
Qu       1910 E=     -400.1409399980 steps=  289 RMS= 0.91274E-03 Markov E=    -400.8132270     t=     3620.6
Qu       1911 E=     -400.8132312204 steps=  424 RMS= 0.70995E-03 Markov E=    -400.1409400     t=     3621.9
Qu       1912 E=     -391.8083068652 steps=  412 RMS= 0.77251E-03 Markov E=    -400.8132312     t=     3623.1
Qu       1913 E=     -382.4350870677 steps=  543 RMS= 0.82044E-03 Markov E=    -400.8132312     t=     3625.0
Qu       1914 E=     -385.6594476541 steps=  800 RMS= 0.91721E-03 Markov E=    -400.8132312     t=     3628.3
Qu       1915 E=     -393.5597440698 steps=  373 RMS= 0.86556E-03 Markov E=    -400.8132312     t=     3629.3
Qu       1916 E=     -400.8132137103 steps=  339 RMS= 0.87749E-03 Markov E=    -400.8132312     t=     3630.3
Qu       1917 E=     -378.6859854530 steps=  376 RMS= 0.82401E-03 Markov E=    -400.8132137     t=     3631.3
Qu       1918 E=     -386.7355435820 steps=  627 RMS= 0.95730E-03 Markov E=    -400.8132137     t=     3633.7
Qu       1919 E=     -394.3299396453 steps=  403 RMS= 0.78883E-03 Markov E=    -400.8132137     t=     3634.9
Qu       1920 E=     -380.8228250070 steps=  706 RMS= 0.87007E-03 Markov E=    -400.8132137     t=     3637.7
Qu       1921 E=     -391.9593099277 steps=  336 RMS= 0.91796E-03 Markov E=    -400.8132137     t=     3638.6
Qu       1922 E=     -391.9593180101 steps=  739 RMS= 0.82328E-03 Markov E=    -400.8132137     t=     3641.6
Qu       1923 E=     -397.6043255782 steps=  370 RMS= 0.95695E-03 Markov E=    -400.8132137     t=     3642.7
Qu       1924 E=     -401.0225288504 steps=  342 RMS= 0.90552E-03 Markov E=    -400.8132137     t=     3643.6
Qu       1925 E=     -381.8928665157 steps=  491 RMS= 0.95186E-03 Markov E=    -401.0225289     t=     3645.2
Qu       1926 E=     -401.0225336103 steps=  310 RMS= 0.63111E-03 Markov E=    -401.0225289     t=     3646.0
Qu       1927 E=     2800.8424430788 steps=  901 RMS= 0.79937E-03 Markov E=    -401.0225336     t=     3649.9
Qu       1928 E=     -401.0225182805 steps=  262 RMS= 0.81830E-03 Markov E=    -401.0225336     t=     3650.6
Qu       1929 E=     -383.3750703533 steps=  394 RMS= 0.94132E-03 Markov E=    -401.0225183     t=     3651.7
Qu       1930 E=     -401.0225337476 steps=  278 RMS= 0.89246E-03 Markov E=    -401.0225183     t=     3652.4
Qu       1931 E=     -401.0225247950 steps=  401 RMS= 0.97065E-03 Markov E=    -401.0225337     t=     3653.6
Qu       1932 E=     -402.1045870844 steps=  380 RMS= 0.92574E-03 Markov E=    -401.0225248     t=     3654.7
Qu       1933 E=     -398.1374796323 steps=  465 RMS= 0.89393E-03 Markov E=    -402.1045871     t=     3656.2
Qu       1934 E=     -401.3900693578 steps=  271 RMS= 0.99864E-03 Markov E=    -402.1045871     t=     3656.9
Qu       1935 E=     -402.1045800792 steps=  351 RMS= 0.92604E-03 Markov E=    -402.1045871     t=     3657.9
Qu       1936 E=     -402.1045729035 steps=  211 RMS= 0.77878E-03 Markov E=    -402.1045801     t=     3658.4
Qu       1937 E=     -402.1045735760 steps=  235 RMS= 0.92753E-03 Markov E=    -402.1045729     t=     3658.9
Qu       1938 E=     -402.1045836768 steps=  397 RMS= 0.98467E-03 Markov E=    -402.1045736     t=     3660.1
Qu       1939 E=     -394.7737562996 steps=  394 RMS= 0.82973E-03 Markov E=    -402.1045837     t=     3661.2
Qu       1940 E=     -394.3299213691 steps=  340 RMS= 0.94079E-03 Markov E=    -402.1045837     t=     3662.2
Qu       1941 E=     -397.6043241310 steps=  333 RMS= 0.94644E-03 Markov E=    -402.1045837     t=     3663.1
Qu       1942 E=     -398.1374771248 steps=  258 RMS= 0.79937E-03 Markov E=    -402.1045837     t=     3663.7
Qu       1943 E=     -400.8132289160 steps=  399 RMS= 0.86282E-03 Markov E=    -402.1045837     t=     3664.9
Qu       1944 E=     -401.3900772335 steps=  326 RMS= 0.82829E-03 Markov E=    -402.1045837     t=     3665.7
Qu       1945 E=     -394.3299373760 steps=  351 RMS= 0.92853E-03 Markov E=    -401.3900772     t=     3666.7
Qu       1946 E=     -402.1045787415 steps=  347 RMS= 0.87311E-03 Markov E=    -401.3900772     t=     3667.7
Qu       1947 E=     -402.1045870343 steps=  365 RMS= 0.81805E-03 Markov E=    -402.1045787     t=     3668.7
Qu       1948 E=     -401.3900576543 steps=  305 RMS= 0.83913E-03 Markov E=    -402.1045870     t=     3669.5
Qu       1949 E=     -387.5121179683 steps=  358 RMS= 0.85716E-03 Markov E=    -401.3900577     t=     3670.5
Qu       1950 E=     -394.3299186781 steps=  336 RMS= 0.67500E-03 Markov E=    -401.3900577     t=     3671.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       1951 E=     -402.1045790514 steps=  347 RMS= 0.97103E-03 Markov E=    -401.3900577     t=     3672.4
Qu       1952 E=     -386.4267116819 steps=  545 RMS= 0.86857E-03 Markov E=    -402.1045791     t=     3674.3
Qu       1953 E=     -390.0762909244 steps=  439 RMS= 0.95789E-03 Markov E=    -402.1045791     t=     3675.7
Qu       1954 E=     -402.1045882450 steps=  395 RMS= 0.92052E-03 Markov E=    -402.1045791     t=     3676.8
Qu       1955 E=     -402.1045736966 steps=  277 RMS= 0.71222E-03 Markov E=    -402.1045882     t=     3677.5
Qu       1956 E=     -402.1045828398 steps=  389 RMS= 0.92957E-03 Markov E=    -402.1045737     t=     3678.7
Qu       1957 E=     -401.3900168300 steps=  280 RMS= 0.91078E-03 Markov E=    -402.1045828     t=     3679.4
Qu       1958 E=     -402.1045754418 steps=  450 RMS= 0.95776E-03 Markov E=    -401.3900168     t=     3680.8
Qu       1959 E=     -402.1045752392 steps=  457 RMS= 0.94403E-03 Markov E=    -402.1045754     t=     3682.3
Qu       1960 E=     -400.8132237636 steps=  407 RMS= 0.94025E-03 Markov E=    -402.1045752     t=     3683.5
Qu       1961 E=     -388.5713703095 steps=  757 RMS= 0.81372E-03 Markov E=    -402.1045752     t=     3686.5
Qu       1962 E=     -384.8139817026 steps=  652 RMS= 0.70014E-03 Markov E=    -402.1045752     t=     3689.0
Qu       1963 E=     -387.0097575496 steps=  481 RMS= 0.89013E-03 Markov E=    -402.1045752     t=     3690.6
Qu       1964 E=     -390.4472902185 steps=  477 RMS= 0.74268E-03 Markov E=    -402.1045752     t=     3692.1
Qu       1965 E=     -389.2469071937 steps=  386 RMS= 0.94440E-03 Markov E=    -402.1045752     t=     3693.2
Qu       1966 E=     -381.6690283534 steps=  482 RMS= 0.82618E-03 Markov E=    -402.1045752     t=     3694.8
Qu       1967 E=     -397.3187115880 steps=  474 RMS= 0.94737E-03 Markov E=    -402.1045752     t=     3696.3
Qu       1968 E=     -401.3900715391 steps=  300 RMS= 0.83980E-03 Markov E=    -402.1045752     t=     3697.1
Qu       1969 E=     -401.3900637579 steps=  296 RMS= 0.94244E-03 Markov E=    -402.1045752     t=     3697.8
Qu       1970 E=     -401.3900702213 steps=  362 RMS= 0.89932E-03 Markov E=    -401.3900638     t=     3698.9
Qu       1971 E=     -389.2619571448 steps=  392 RMS= 0.79762E-03 Markov E=    -401.3900702     t=     3700.0
Qu       1972 E=     -401.3900599232 steps=  284 RMS= 0.83631E-03 Markov E=    -401.3900702     t=     3700.7
Qu       1973 E=     -390.5408881198 steps=  371 RMS= 0.85398E-03 Markov E=    -401.3900599     t=     3701.8
Qu       1974 E=     -401.3900531237 steps=  289 RMS= 0.82834E-03 Markov E=    -401.3900599     t=     3702.5
Qu       1975 E=     -401.3900512485 steps=  349 RMS= 0.87414E-03 Markov E=    -401.3900531     t=     3703.5
Qu       1976 E=     -402.1045859230 steps=  342 RMS= 0.79735E-03 Markov E=    -401.3900512     t=     3704.4
Qu       1977 E=     -389.3500142317 steps=  799 RMS= 0.95731E-03 Markov E=    -402.1045859     t=     3707.7
Qu       1978 E=     -396.8905162991 steps=  360 RMS= 0.63762E-03 Markov E=    -402.1045859     t=     3708.7
Qu       1979 E=     -398.1374714394 steps=  294 RMS= 0.98312E-03 Markov E=    -402.1045859     t=     3709.4
Qu       1980 E=     -397.6043152126 steps=  348 RMS= 0.99874E-03 Markov E=    -398.1374714     t=     3710.4
Qu       1981 E=     -393.5597438578 steps=  324 RMS= 0.91975E-03 Markov E=    -398.1374714     t=     3711.3
Qu       1982 E=     -394.3299081145 steps=  433 RMS= 0.84082E-03 Markov E=    -398.1374714     t=     3712.6
Qu       1983 E=     -387.6995405477 steps=  660 RMS= 0.85845E-03 Markov E=    -398.1374714     t=     3715.1
Qu       1984 E=     -395.6471825315 steps=  434 RMS= 0.93314E-03 Markov E=    -398.1374714     t=     3716.5
Qu       1985 E=     -396.1607847373 steps=  489 RMS= 0.78748E-03 Markov E=    -398.1374714     t=     3718.1
Qu       1986 E=     -382.2635479406 steps=  642 RMS= 0.86440E-03 Markov E=    -398.1374714     t=     3720.5
Qu       1987 E=     -376.5713949650 steps=  484 RMS= 0.86313E-03 Markov E=    -398.1374714     t=     3722.1
Qu       1988 E=     -398.1374670637 steps=  268 RMS= 0.96818E-03 Markov E=    -398.1374714     t=     3722.7
Qu       1989 E=     -379.3277944987 steps=  625 RMS= 0.74685E-03 Markov E=    -398.1374671     t=     3725.0
Qu       1990 E=     -389.8160052099 steps=  675 RMS= 0.90517E-03 Markov E=    -398.1374671     t=     3727.6
Qu       1991 E=     -391.2621121546 steps=  440 RMS= 0.82021E-03 Markov E=    -398.1374671     t=     3729.0
Qu       1992 E=     -398.1374737111 steps=  318 RMS= 0.84263E-03 Markov E=    -398.1374671     t=     3729.8
Qu       1993 E=     -398.1374705438 steps=  369 RMS= 0.94725E-03 Markov E=    -398.1374737     t=     3730.9
Qu       1994 E=     -381.6689820671 steps=  457 RMS= 0.87270E-03 Markov E=    -398.1374705     t=     3732.3
Qu       1995 E=     -394.3299338978 steps=  372 RMS= 0.92097E-03 Markov E=    -398.1374705     t=     3733.4
Qu       1996 E=     -394.3299340526 steps=  433 RMS= 0.91499E-03 Markov E=    -398.1374705     t=     3734.7
Qu       1997 E=     -398.1374703457 steps=  331 RMS= 0.94005E-03 Markov E=    -398.1374705     t=     3735.6
Qu       1998 E=     -394.3299082429 steps=  351 RMS= 0.95921E-03 Markov E=    -398.1374703     t=     3736.6
Qu       1999 E=     -379.7229802855 steps=  466 RMS= 0.99503E-03 Markov E=    -398.1374703     t=     3738.0
Qu       2000 E=     -393.5597416592 steps=  372 RMS= 0.68745E-03 Markov E=    -398.1374703     t=     3739.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       2001 E=     -394.3299374554 steps=  455 RMS= 0.84837E-03 Markov E=    -398.1374703     t=     3740.6
Qu       2002 E=     -394.3299218571 steps=  410 RMS= 0.83987E-03 Markov E=    -398.1374703     t=     3741.8
Qu       2003 E=     -375.4865230871 steps=  603 RMS= 0.88474E-03 Markov E=    -398.1374703     t=     3744.1
Qu       2004 E=     -397.3186961852 steps=  306 RMS= 0.73440E-03 Markov E=    -398.1374703     t=     3744.9
Qu       2005 E=     -393.5596875670 steps=  361 RMS= 0.99215E-03 Markov E=    -398.1374703     t=     3745.9
Qu       2006 E=     -394.3299327064 steps=  423 RMS= 0.96370E-03 Markov E=    -398.1374703     t=     3747.2
Qu       2007 E=     -398.1374711255 steps=  286 RMS= 0.98493E-03 Markov E=    -398.1374703     t=     3747.9
Qu       2008 E=     -382.6933779343 steps=  855 RMS= 0.96901E-03 Markov E=    -398.1374711     t=     3751.5
Qu       2009 E=     -398.1374561707 steps=  303 RMS= 0.97867E-03 Markov E=    -398.1374711     t=     3752.3
Qu       2010 E=     -386.1726100429 steps=  704 RMS= 0.72233E-03 Markov E=    -398.1374562     t=     3755.1
Qu       2011 E=     -394.3299358714 steps=  488 RMS= 0.83165E-03 Markov E=    -398.1374562     t=     3756.7
Qu       2012 E=     -398.1374821390 steps=  434 RMS= 0.73292E-03 Markov E=    -398.1374562     t=     3758.1
Qu       2013 E=     -394.3299305402 steps=  390 RMS= 0.95767E-03 Markov E=    -398.1374821     t=     3759.2
Qu       2014 E=     -389.2057543382 steps=  451 RMS= 0.69457E-03 Markov E=    -394.3299305     t=     3760.6
Qu       2015 E=     -394.3299407793 steps=  467 RMS= 0.79359E-03 Markov E=    -394.3299305     t=     3762.1
Qu       2016 E=     -379.7590913970 steps=  486 RMS= 0.84956E-03 Markov E=    -394.3299408     t=     3763.6
Qu       2017 E=     -379.0503389951 steps=  738 RMS= 0.86121E-03 Markov E=    -394.3299408     t=     3766.5
Qu       2018 E=     -394.3299308345 steps=  374 RMS= 0.97940E-03 Markov E=    -394.3299408     t=     3767.6
Qu       2019 E=     -394.3299182126 steps=  299 RMS= 0.98687E-03 Markov E=    -394.3299308     t=     3768.4
Qu       2020 E=     -398.1374726010 steps=  305 RMS= 0.87650E-03 Markov E=    -394.3299182     t=     3769.2
Qu       2021 E=     -398.1374606776 steps=  284 RMS= 0.99467E-03 Markov E=    -398.1374726     t=     3769.9
Qu       2022 E=     -390.9585667097 steps=  374 RMS= 0.97361E-03 Markov E=    -398.1374607     t=     3770.9
Qu       2023 E=     -399.1913705744 steps=  358 RMS= 0.97992E-03 Markov E=    -398.1374607     t=     3771.9
Qu       2024 E=     -390.2250343281 steps=  431 RMS= 0.91673E-03 Markov E=    -399.1913706     t=     3773.3
Qu       2025 E=     -385.9848267469 steps=  574 RMS= 0.97543E-03 Markov E=    -399.1913706     t=     3775.3
Qu       2026 E=     -386.8527906282 steps=  448 RMS= 0.97455E-03 Markov E=    -399.1913706     t=     3776.8
Qu       2027 E=     -389.1957430798 steps=  431 RMS= 0.85563E-03 Markov E=    -399.1913706     t=     3778.1
Qu       2028 E=     -399.1913439110 steps=  339 RMS= 0.99460E-03 Markov E=    -399.1913706     t=     3779.0
Qu       2029 E=     -401.3900453140 steps=  330 RMS= 0.97419E-03 Markov E=    -399.1913439     t=     3779.9
Qu       2030 E=     -393.2967449976 steps=  439 RMS= 0.93226E-03 Markov E=    -401.3900453     t=     3781.3
Qu       2031 E=     -385.6502045087 steps=  782 RMS= 0.96247E-03 Markov E=    -401.3900453     t=     3784.5
Qu       2032 E=     -402.1045697553 steps=  340 RMS= 0.95203E-03 Markov E=    -401.3900453     t=     3785.4
Qu       2033 E=     -393.5597415424 steps=  436 RMS= 0.94736E-03 Markov E=    -402.1045698     t=     3786.8
Qu       2034 E=     -391.9593055781 steps=  741 RMS= 0.89972E-03 Markov E=    -402.1045698     t=     3789.8
Qu       2035 E=     -377.0750829797 steps=  790 RMS= 0.85772E-03 Markov E=    -402.1045698     t=     3793.0
Qu       2036 E=     -394.3299231676 steps=  418 RMS= 0.99518E-03 Markov E=    -402.1045698     t=     3794.3
Qu       2037 E=     -394.3297568273 steps=  760 RMS= 0.93820E-03 Markov E=    -402.1045698     t=     3797.4
Qu       2038 E=     -376.6914684937 steps=  823 RMS= 0.62672E-03 Markov E=    -402.1045698     t=     3800.8
Qu       2039 E=     -398.1374594884 steps=  372 RMS= 0.91795E-03 Markov E=    -402.1045698     t=     3801.8
Qu       2040 E=     -402.1045620347 steps=  301 RMS= 0.88559E-03 Markov E=    -398.1374595     t=     3802.6
Qu       2041 E=     -392.1622288397 steps=  465 RMS= 0.91920E-03 Markov E=    -402.1045620     t=     3804.1
Qu       2042 E=     -389.7700169404 steps=  600 RMS= 0.96867E-03 Markov E=    -402.1045620     t=     3806.3
Qu       2043 E=     -386.9294171889 steps=  580 RMS= 0.90302E-03 Markov E=    -402.1045620     t=     3808.4
Qu       2044 E=     -396.8280420602 steps=  499 RMS= 0.99019E-03 Markov E=    -402.1045620     t=     3810.1
Qu       2045 E=     -391.9593183641 steps=  830 RMS= 0.71350E-03 Markov E=    -402.1045620     t=     3813.5
Qu       2046 E=     -380.8278792319 steps=  564 RMS= 0.89863E-03 Markov E=    -402.1045620     t=     3815.6
Qu       2047 E=     -387.3049998270 steps=  748 RMS= 0.96725E-03 Markov E=    -402.1045620     t=     3818.6
Qu       2048 E=     -383.0500995439 steps=  613 RMS= 0.89697E-03 Markov E=    -402.1045620     t=     3820.8
Qu       2049 E=     -393.5597401055 steps=  379 RMS= 0.94591E-03 Markov E=    -402.1045620     t=     3821.9
Qu       2050 E=     -377.9258617847 steps=  391 RMS= 0.99750E-03 Markov E=    -402.1045620     t=     3823.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2051 E=     -402.1045783022 steps=  543 RMS= 0.89045E-03 Markov E=    -402.1045620     t=     3824.9
Qu       2052 E=     -389.2619539561 steps=  491 RMS= 0.81684E-03 Markov E=    -402.1045783     t=     3826.5
Qu       2053 E=     -390.4462808509 steps=  432 RMS= 0.71888E-03 Markov E=    -402.1045783     t=     3827.9
Qu       2054 E=     -391.7308197091 steps=  399 RMS= 0.93895E-03 Markov E=    -402.1045783     t=     3829.1
Qu       2055 E=     -383.7438057232 steps=  452 RMS= 0.78653E-03 Markov E=    -402.1045783     t=     3830.5
Qu       2056 E=     -397.3186777785 steps=  367 RMS= 0.93247E-03 Markov E=    -402.1045783     t=     3831.5
Qu       2057 E=     -388.8850215286 steps=  463 RMS= 0.95598E-03 Markov E=    -402.1045783     t=     3833.0
Qu       2058 E=     -385.8197657078 steps=  549 RMS= 0.86420E-03 Markov E=    -402.1045783     t=     3835.0
Qu       2059 E=     -402.1045666265 steps=  453 RMS= 0.86084E-03 Markov E=    -402.1045783     t=     3836.4
Qu       2060 E=     -393.5596483656 steps=  561 RMS= 0.90390E-03 Markov E=    -402.1045666     t=     3838.4
Qu       2061 E=     -390.1276841045 steps=  679 RMS= 0.94929E-03 Markov E=    -402.1045666     t=     3841.1
Qu       2062 E=     -402.1045657652 steps=  411 RMS= 0.76513E-03 Markov E=    -402.1045666     t=     3842.3
Qu       2063 E=     -402.1045634803 steps=  262 RMS= 0.79110E-03 Markov E=    -402.1045658     t=     3843.0
Qu       2064 E=     -393.6000589582 steps=  458 RMS= 0.94057E-03 Markov E=    -402.1045635     t=     3844.5
Qu       2065 E=     -402.1045590633 steps=  381 RMS= 0.97463E-03 Markov E=    -402.1045635     t=     3845.6
Qu       2066 E=     -402.1045007576 steps=  400 RMS= 0.98171E-03 Markov E=    -402.1045591     t=     3846.8
Qu       2067 E=     -385.6390916873 steps=  610 RMS= 0.97015E-03 Markov E=    -402.1045008     t=     3849.0
Qu       2068 E=     -392.3095153851 steps=  467 RMS= 0.98531E-03 Markov E=    -402.1045008     t=     3850.5
Qu       2069 E=     -389.2618882465 steps=  516 RMS= 0.79446E-03 Markov E=    -402.1045008     t=     3852.2
Qu       2070 E=     -389.2111293194 steps=  433 RMS= 0.93338E-03 Markov E=    -402.1045008     t=     3853.6
Qu       2071 E=     -401.3899961181 steps=  449 RMS= 0.80108E-03 Markov E=    -402.1045008     t=     3855.0
Qu       2072 E=     -401.3887139979 steps=  319 RMS= 0.90958E-03 Markov E=    -401.3899961     t=     3855.9
Qu       2073 E=     -389.2619597600 steps=  604 RMS= 0.88212E-03 Markov E=    -401.3887140     t=     3858.1
Qu       2074 E=     -402.1045347191 steps=  619 RMS= 0.88085E-03 Markov E=    -401.3887140     t=     3860.4
Qu       2075 E=     -401.3900525023 steps=  286 RMS= 0.99956E-03 Markov E=    -402.1045347     t=     3861.2
Qu       2076 E=     -401.3900401048 steps=  380 RMS= 0.90009E-03 Markov E=    -401.3900525     t=     3862.3
Qu       2077 E=     -390.3579784538 steps=  442 RMS= 0.92183E-03 Markov E=    -401.3900401     t=     3863.6
Qu       2078 E=     -386.2637996782 steps=  690 RMS= 0.65874E-03 Markov E=    -401.3900401     t=     3866.3
Qu       2079 E=     -397.6043174680 steps=  362 RMS= 0.99478E-03 Markov E=    -401.3900401     t=     3867.3
Qu       2080 E=     -400.8132238178 steps=  337 RMS= 0.76909E-03 Markov E=    -401.3900401     t=     3868.2
Qu       2081 E=     -394.2856266649 steps=  371 RMS= 0.98950E-03 Markov E=    -400.8132238     t=     3869.3
Qu       2082 E=     -400.8131927705 steps=  450 RMS= 0.89594E-03 Markov E=    -400.8132238     t=     3870.7
Qu       2083 E=     -389.8664586312 steps=  336 RMS= 0.98503E-03 Markov E=    -400.8131928     t=     3871.6
Qu       2084 E=     -387.4713427964 steps=  623 RMS= 0.98805E-03 Markov E=    -400.8131928     t=     3874.0
Qu       2085 E=     -377.4877445902 steps=  803 RMS= 0.87793E-03 Markov E=    -400.8131928     t=     3877.2
Qu       2086 E=     -400.1409432554 steps=  354 RMS= 0.88456E-03 Markov E=    -400.8131928     t=     3878.2
Qu       2087 E=     -400.1409350743 steps=  424 RMS= 0.98946E-03 Markov E=    -400.8131928     t=     3879.5
Qu       2088 E=     -398.1374724245 steps=  299 RMS= 0.82031E-03 Markov E=    -400.1409351     t=     3880.3
Qu       2089 E=     -382.4453765518 steps=  646 RMS= 0.61522E-03 Markov E=    -398.1374724     t=     3882.7
Qu       2090 E=     -394.3299402830 steps=  444 RMS= 0.65876E-03 Markov E=    -398.1374724     t=     3884.0
Qu       2091 E=     -389.2618333461 steps=  539 RMS= 0.97443E-03 Markov E=    -394.3299403     t=     3886.0
Qu       2092 E=     -402.1045782152 steps=  391 RMS= 0.97211E-03 Markov E=    -394.3299403     t=     3887.1
Qu       2093 E=     -393.1031195136 steps=  485 RMS= 0.94316E-03 Markov E=    -402.1045782     t=     3888.8
Qu       2094 E=     -381.8514272496 steps=  599 RMS= 0.97546E-03 Markov E=    -402.1045782     t=     3891.0
Qu       2095 E=     -394.3298520663 steps=  477 RMS= 0.96014E-03 Markov E=    -402.1045782     t=     3892.6
Qu       2096 E=     -388.8850420018 steps=  609 RMS= 0.99488E-03 Markov E=    -402.1045782     t=     3894.8
Qu       2097 E=     -388.8888024665 steps=  363 RMS= 0.93652E-03 Markov E=    -402.1045782     t=     3895.8
Qu       2098 E=     -378.9334424947 steps=  595 RMS= 0.87641E-03 Markov E=    -402.1045782     t=     3898.0
Qu       2099 E=     -402.1045768968 steps=  298 RMS= 0.97413E-03 Markov E=    -402.1045782     t=     3898.8
Qu       2100 E=     -389.2618979541 steps=  429 RMS= 0.97289E-03 Markov E=    -402.1045769     t=     3900.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       2101 E=     -402.1045529076 steps=  331 RMS= 0.88502E-03 Markov E=    -402.1045769     t=     3901.1
Qu       2102 E=     -401.0225151976 steps=  402 RMS= 0.96790E-03 Markov E=    -402.1045529     t=     3902.3
Qu       2103 E=     -402.1045706122 steps=  344 RMS= 0.98309E-03 Markov E=    -402.1045529     t=     3903.3
Qu       2104 E=     -401.3900434432 steps=  366 RMS= 0.80904E-03 Markov E=    -402.1045706     t=     3904.3
Qu       2105 E=     -385.0105391329 steps=  494 RMS= 0.99372E-03 Markov E=    -402.1045706     t=     3906.0
Qu       2106 E=     -382.0424742361 steps=  550 RMS= 0.61117E-03 Markov E=    -402.1045706     t=     3907.9
Qu       2107 E=     -401.0225275222 steps=  308 RMS= 0.94799E-03 Markov E=    -402.1045706     t=     3908.8
Qu       2108 E=     -370.8634183845 steps=  743 RMS= 0.83105E-03 Markov E=    -402.1045706     t=     3911.6
Qu       2109 E=     -401.3900572989 steps=  358 RMS= 0.83102E-03 Markov E=    -402.1045706     t=     3912.7
Qu       2110 E=     -402.1045774295 steps=  392 RMS= 0.74061E-03 Markov E=    -401.3900573     t=     3913.9
Qu       2111 E=     -400.9199930746 steps=  506 RMS= 0.84731E-03 Markov E=    -402.1045774     t=     3915.6
Qu       2112 E=     -391.0847957221 steps=  625 RMS= 0.90269E-03 Markov E=    -402.1045774     t=     3918.0
Qu       2113 E=     -400.9200219251 steps=  459 RMS= 0.90366E-03 Markov E=    -402.1045774     t=     3919.4
Qu       2114 E=     -390.9408522593 steps=  551 RMS= 0.95228E-03 Markov E=    -400.9200219     t=     3921.4
Qu       2115 E=     -400.9200232073 steps=  288 RMS= 0.85299E-03 Markov E=    -400.9200219     t=     3922.1
Qu       2116 E=     -388.8989970016 steps=  444 RMS= 0.82874E-03 Markov E=    -400.9200232     t=     3923.5
Qu       2117 E=     -389.2619455579 steps=  404 RMS= 0.92716E-03 Markov E=    -400.9200232     t=     3924.7
Qu       2118 E=     -401.3900276138 steps=  309 RMS= 0.82077E-03 Markov E=    -400.9200232     t=     3925.5
Qu       2119 E=     -391.0848157757 steps=  507 RMS= 0.70156E-03 Markov E=    -401.3900276     t=     3927.2
Qu       2120 E=     -401.3900165494 steps=  297 RMS= 0.97080E-03 Markov E=    -401.3900276     t=     3928.0
Qu       2121 E=     -387.5124565724 steps=  657 RMS= 0.97072E-03 Markov E=    -401.3900165     t=     3930.5
Qu       2122 E=     -382.0345091916 steps=  417 RMS= 0.96030E-03 Markov E=    -401.3900165     t=     3931.8
Qu       2123 E=     -400.8132022195 steps=  454 RMS= 0.89828E-03 Markov E=    -401.3900165     t=     3933.3
Qu       2124 E=     -381.0866878134 steps=  627 RMS= 0.85155E-03 Markov E=    -400.8132022     t=     3935.6
Qu       2125 E=     -389.2901944179 steps=  328 RMS= 0.96707E-03 Markov E=    -400.8132022     t=     3936.5
Qu       2126 E=     -397.6043222143 steps=  317 RMS= 0.76369E-03 Markov E=    -400.8132022     t=     3937.3
Qu       2127 E=     -394.3299255151 steps=  432 RMS= 0.96227E-03 Markov E=    -400.8132022     t=     3938.7
Qu       2128 E=     -397.6043097406 steps=  394 RMS= 0.83557E-03 Markov E=    -400.8132022     t=     3939.9
Qu       2129 E=     -389.0785735876 steps=  607 RMS= 0.72196E-03 Markov E=    -400.8132022     t=     3942.1
Qu       2130 E=     -385.5833129912 steps=  500 RMS= 0.96933E-03 Markov E=    -400.8132022     t=     3943.8
Qu       2131 E=     -400.8131978692 steps=  528 RMS= 0.87621E-03 Markov E=    -400.8132022     t=     3945.7
Qu       2132 E=     -400.8131915365 steps=  339 RMS= 0.91029E-03 Markov E=    -400.8131979     t=     3946.6
Qu       2133 E=     -398.1374446356 steps=  433 RMS= 0.93132E-03 Markov E=    -400.8131915     t=     3948.0
Qu       2134 E=     -389.8064615877 steps=  517 RMS= 0.91800E-03 Markov E=    -400.8131915     t=     3949.7
Qu       2135 E=     -393.5597274404 steps=  360 RMS= 0.93822E-03 Markov E=    -400.8131915     t=     3950.7
Qu       2136 E=     -376.7107678946 steps=  536 RMS= 0.94475E-03 Markov E=    -400.8131915     t=     3952.6
Qu       2137 E=     -383.8513779933 steps=  598 RMS= 0.93782E-03 Markov E=    -400.8131915     t=     3954.8
Qu       2138 E=     -394.3299346647 steps=  460 RMS= 0.86320E-03 Markov E=    -400.8131915     t=     3956.3
Qu       2139 E=     -384.6877614614 steps=  700 RMS= 0.89184E-03 Markov E=    -400.8131915     t=     3959.1
Qu       2140 E=     -398.1374608064 steps=  329 RMS= 0.89163E-03 Markov E=    -400.8131915     t=     3960.0
Qu       2141 E=     -400.1408555705 steps=  371 RMS= 0.96225E-03 Markov E=    -400.8131915     t=     3961.0
Qu       2142 E=     -396.8277524011 steps=  512 RMS= 0.73638E-03 Markov E=    -400.1408556     t=     3962.8
Qu       2143 E=     -389.2057236982 steps=  419 RMS= 0.97657E-03 Markov E=    -400.1408556     t=     3964.1
Qu       2144 E=     -372.4267920494 steps=  724 RMS= 0.80673E-03 Markov E=    -400.1408556     t=     3966.9
Qu       2145 E=     -388.0882157735 steps=  454 RMS= 0.97849E-03 Markov E=    -400.1408556     t=     3968.3
Qu       2146 E=     -379.2445552358 steps=  515 RMS= 0.95093E-03 Markov E=    -400.1408556     t=     3970.1
Qu       2147 E=     -391.1410618907 steps=  497 RMS= 0.88329E-03 Markov E=    -400.1408556     t=     3971.8
Qu       2148 E=     -389.8063983531 steps=  487 RMS= 0.98936E-03 Markov E=    -400.1408556     t=     3973.4
Qu       2149 E=     -389.2057297676 steps=  589 RMS= 0.98040E-03 Markov E=    -400.1408556     t=     3975.5
Qu       2150 E=     -400.1409520427 steps=  410 RMS= 0.62109E-03 Markov E=    -400.1408556     t=     3976.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2151 E=     -381.6935319315 steps=  752 RMS= 0.79658E-03 Markov E=    -400.1409520     t=     3979.8
Qu       2152 E=     -392.0771238928 steps=  743 RMS= 0.75057E-03 Markov E=    -400.1409520     t=     3982.8
Qu       2153 E=     -382.6506712421 steps=  577 RMS= 0.79152E-03 Markov E=    -400.1409520     t=     3984.9
Qu       2154 E=     -398.1374537846 steps=  419 RMS= 0.96545E-03 Markov E=    -400.1409520     t=     3986.2
Qu       2155 E=     -394.3299281645 steps=  393 RMS= 0.96948E-03 Markov E=    -400.1409520     t=     3987.4
Qu       2156 E=     -393.5597393167 steps=  919 RMS= 0.87792E-03 Markov E=    -400.1409520     t=     3991.3
Qu       2157 E=     -394.3299229072 steps=  399 RMS= 0.82637E-03 Markov E=    -400.1409520     t=     3992.5
Qu       2158 E=     -397.6043052763 steps=  360 RMS= 0.97837E-03 Markov E=    -400.1409520     t=     3993.5
Qu       2159 E=     -401.3900540997 steps=  373 RMS= 0.93448E-03 Markov E=    -400.1409520     t=     3994.6
Qu       2160 E=     -382.5652129056 steps=  833 RMS= 0.80499E-03 Markov E=    -401.3900541     t=     3998.0
Qu       2161 E=     -398.1374671418 steps=  358 RMS= 0.87981E-03 Markov E=    -401.3900541     t=     3999.0
Qu       2162 E=     -398.1374741752 steps=  423 RMS= 0.96586E-03 Markov E=    -401.3900541     t=     4000.3
Qu       2163 E=     -389.7700390317 steps=  465 RMS= 0.69916E-03 Markov E=    -401.3900541     t=     4001.8
Qu       2164 E=     -385.2002094457 steps=  533 RMS= 0.96191E-03 Markov E=    -401.3900541     t=     4003.7
Qu       2165 E=     -400.1409240441 steps=  370 RMS= 0.96508E-03 Markov E=    -401.3900541     t=     4004.8
Qu       2166 E=     -397.6043179545 steps=  396 RMS= 0.99303E-03 Markov E=    -401.3900541     t=     4005.9
Qu       2167 E=     -402.1045819538 steps=  385 RMS= 0.94798E-03 Markov E=    -401.3900541     t=     4007.1
Qu       2168 E=     -386.8601782179 steps=  486 RMS= 0.86732E-03 Markov E=    -402.1045820     t=     4008.7
Qu       2169 E=     -382.7789071955 steps=  493 RMS= 0.66264E-03 Markov E=    -402.1045820     t=     4010.4
Qu       2170 E=     -387.2016372801 steps=  407 RMS= 0.97376E-03 Markov E=    -402.1045820     t=     4011.6
Qu       2171 E=     -383.7562405472 steps=  644 RMS= 0.92101E-03 Markov E=    -402.1045820     t=     4014.1
Qu       2172 E=     -392.3828237464 steps=  391 RMS= 0.98212E-03 Markov E=    -402.1045820     t=     4015.2
Qu       2173 E=     -374.1729649807 steps=  413 RMS= 0.84971E-03 Markov E=    -402.1045820     t=     4016.5
Qu       2174 E=     -402.1045644498 steps=  290 RMS= 0.97986E-03 Markov E=    -402.1045820     t=     4017.2
Qu       2175 E=     -397.6043246421 steps=  347 RMS= 0.95937E-03 Markov E=    -402.1045644     t=     4018.2
Qu       2176 E=     -400.8132216438 steps=  318 RMS= 0.83062E-03 Markov E=    -397.6043246     t=     4019.0
Qu       2177 E=     -393.5597409991 steps=  484 RMS= 0.98738E-03 Markov E=    -400.8132216     t=     4020.6
Qu       2178 E=     -389.0314920834 steps=  399 RMS= 0.97997E-03 Markov E=    -400.8132216     t=     4021.8
Qu       2179 E=     -394.0276195531 steps=  501 RMS= 0.91952E-03 Markov E=    -400.8132216     t=     4023.5
Qu       2180 E=     -393.5597449308 steps=  506 RMS= 0.91823E-03 Markov E=    -400.8132216     t=     4025.2
Qu       2181 E=     -402.1045743638 steps=  285 RMS= 0.93225E-03 Markov E=    -400.8132216     t=     4026.0
Qu       2182 E=     -391.2621339024 steps=  462 RMS= 0.70321E-03 Markov E=    -402.1045744     t=     4027.5
Qu       2183 E=     -390.2520407984 steps=  383 RMS= 0.86027E-03 Markov E=    -402.1045744     t=     4028.6
Qu       2184 E=     -373.3668757165 steps=  554 RMS= 0.82782E-03 Markov E=    -402.1045744     t=     4030.5
Qu       2185 E=     -401.3900473532 steps=  292 RMS= 0.97228E-03 Markov E=    -402.1045744     t=     4031.2
Qu       2186 E=     -402.1045594698 steps=  288 RMS= 0.99822E-03 Markov E=    -402.1045744     t=     4032.0
Qu       2187 E=     -379.3765634160 steps=  897 RMS= 0.54992E-03 Markov E=    -402.1045595     t=     4035.8
Qu       2188 E=     -398.1374752752 steps=  641 RMS= 0.94114E-03 Markov E=    -402.1045595     t=     4038.3
Qu       2189 E=     -402.1045799260 steps=  253 RMS= 0.97296E-03 Markov E=    -402.1045595     t=     4038.9
Qu       2190 E=     -380.7233118175 steps=  738 RMS= 0.92177E-03 Markov E=    -402.1045799     t=     4041.8
Qu       2191 E=     -389.5097063472 steps=  375 RMS= 0.83105E-03 Markov E=    -402.1045799     t=     4042.9
Qu       2192 E=     -398.1374673514 steps=  356 RMS= 0.92052E-03 Markov E=    -402.1045799     t=     4043.9
Qu       2193 E=     -398.1374771416 steps=  449 RMS= 0.93311E-03 Markov E=    -402.1045799     t=     4045.4
Qu       2194 E=     -389.8664461154 steps=  320 RMS= 0.96039E-03 Markov E=    -402.1045799     t=     4046.2
Qu       2195 E=     -394.3299384966 steps=  512 RMS= 0.89380E-03 Markov E=    -402.1045799     t=     4048.0
Qu       2196 E=     -398.1374526018 steps=  258 RMS= 0.95817E-03 Markov E=    -402.1045799     t=     4048.6
Qu       2197 E=     -394.3299061511 steps=  325 RMS= 0.82175E-03 Markov E=    -402.1045799     t=     4049.5
Qu       2198 E=     -400.8132307834 steps=  305 RMS= 0.70811E-03 Markov E=    -402.1045799     t=     4050.3
Qu       2199 E=     -402.1045759148 steps=  383 RMS= 0.70887E-03 Markov E=    -402.1045799     t=     4051.4
Qu       2200 E=     -401.3900548966 steps=  314 RMS= 0.94130E-03 Markov E=    -402.1045759     t=     4052.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu       2201 E=     -401.3900340658 steps=  334 RMS= 0.98055E-03 Markov E=    -401.3900549     t=     4053.3
Qu       2202 E=     -397.6043326078 steps=  424 RMS= 0.61838E-03 Markov E=    -401.3900341     t=     4054.6
Qu       2203 E=     -401.3900184378 steps=  329 RMS= 0.98125E-03 Markov E=    -401.3900341     t=     4055.5
Qu       2204 E=     -379.7556283424 steps=  457 RMS= 0.89936E-03 Markov E=    -401.3900184     t=     4056.9
Qu       2205 E=     -398.1374774037 steps=  329 RMS= 0.83135E-03 Markov E=    -401.3900184     t=     4057.8
Qu       2206 E=     -401.3900619145 steps=  314 RMS= 0.92291E-03 Markov E=    -401.3900184     t=     4058.6
Qu       2207 E=     -389.2902988010 steps=  403 RMS= 0.96483E-03 Markov E=    -401.3900619     t=     4059.8
Qu       2208 E=     -388.7171190252 steps=  490 RMS= 0.96032E-03 Markov E=    -401.3900619     t=     4061.4
Qu       2209 E=     -389.2469060319 steps=  428 RMS= 0.88709E-03 Markov E=    -401.3900619     t=     4062.8
Qu       2210 E=     -387.8147013582 steps=  552 RMS= 0.95857E-03 Markov E=    -401.3900619     t=     4064.7
Qu       2211 E=     -391.9593067147 steps=  835 RMS= 0.81919E-03 Markov E=    -401.3900619     t=     4068.3
Qu       2212 E=     -401.3900743032 steps=  312 RMS= 0.90678E-03 Markov E=    -401.3900619     t=     4069.1
Qu       2213 E=     -397.7518811602 steps=  438 RMS= 0.84902E-03 Markov E=    -401.3900743     t=     4070.5
Qu       2214 E=     -392.3095762920 steps=  463 RMS= 0.91141E-03 Markov E=    -401.3900743     t=     4072.0
Qu       2215 E=     -402.1045770109 steps=  368 RMS= 0.98178E-03 Markov E=    -401.3900743     t=     4073.0
Qu       2216 E=     -398.1374758453 steps=  317 RMS= 0.91204E-03 Markov E=    -402.1045770     t=     4073.8
Qu       2217 E=     -402.1045746747 steps=  267 RMS= 0.96988E-03 Markov E=    -402.1045770     t=     4074.5
Qu       2218 E=     -398.1374789017 steps=  435 RMS= 0.78870E-03 Markov E=    -402.1045747     t=     4075.8
Qu       2219 E=     -398.1374825434 steps=  414 RMS= 0.70753E-03 Markov E=    -402.1045747     t=     4077.1
Qu       2220 E=     -398.1374598742 steps=  352 RMS= 0.86219E-03 Markov E=    -402.1045747     t=     4078.1
Qu       2221 E=     -389.2619392717 steps=  421 RMS= 0.98968E-03 Markov E=    -402.1045747     t=     4079.3
Qu       2222 E=     -382.6933845076 steps=  807 RMS= 0.63929E-03 Markov E=    -402.1045747     t=     4082.6
Qu       2223 E=     -389.4872417318 steps=  415 RMS= 0.98944E-03 Markov E=    -402.1045747     t=     4083.9
Qu       2224 E=     -379.3278018679 steps=  581 RMS= 0.81621E-03 Markov E=    -402.1045747     t=     4086.0
Qu       2225 E=     -394.3299318996 steps=  355 RMS= 0.76323E-03 Markov E=    -402.1045747     t=     4086.9
Qu       2226 E=     -402.1045683455 steps=  297 RMS= 0.89684E-03 Markov E=    -402.1045747     t=     4087.7
Qu       2227 E=     -383.9786911020 steps=  485 RMS= 0.88066E-03 Markov E=    -402.1045683     t=     4089.3
Qu       2228 E=     -397.6043279348 steps=  449 RMS= 0.86426E-03 Markov E=    -402.1045683     t=     4090.7
Qu       2229 E=     -393.5597141240 steps=  377 RMS= 0.98404E-03 Markov E=    -402.1045683     t=     4091.8
Qu       2230 E=     -402.1045637312 steps=  296 RMS= 0.81616E-03 Markov E=    -402.1045683     t=     4092.6
Qu       2231 E=     -390.3250291764 steps=  363 RMS= 0.78427E-03 Markov E=    -402.1045637     t=     4093.6
Qu       2232 E=     -390.5566263343 steps=  634 RMS= 0.99292E-03 Markov E=    -402.1045637     t=     4096.0
Qu       2233 E=     -395.1113749415 steps=  399 RMS= 0.76581E-03 Markov E=    -402.1045637     t=     4097.3
Qu       2234 E=     -402.1045720825 steps=  328 RMS= 0.97391E-03 Markov E=    -402.1045637     t=     4098.2
Qu       2235 E=     -402.1045756524 steps=  342 RMS= 0.97419E-03 Markov E=    -402.1045721     t=     4099.1
Qu       2236 E=     -378.8305047303 steps= 1016 RMS= 0.51773E-03 Markov E=    -402.1045757     t=     4103.5
Qu       2237 E=     -398.1374762956 steps=  413 RMS= 0.97142E-03 Markov E=    -402.1045757     t=     4104.8
Qu       2238 E=     -401.3900596414 steps=  337 RMS= 0.94142E-03 Markov E=    -402.1045757     t=     4105.7
Qu       2239 E=     -398.1374826785 steps=  361 RMS= 0.97049E-03 Markov E=    -401.3900596     t=     4106.8
Qu       2240 E=     -389.2619574104 steps=  439 RMS= 0.63528E-03 Markov E=    -401.3900596     t=     4108.1
Qu       2241 E=     -398.1374686390 steps=  290 RMS= 0.99268E-03 Markov E=    -401.3900596     t=     4108.9
Qu       2242 E=     -392.3084859097 steps=  381 RMS= 0.81340E-03 Markov E=    -401.3900596     t=     4110.0
Qu       2243 E=     -402.1045656292 steps=  290 RMS= 0.95271E-03 Markov E=    -401.3900596     t=     4110.7
Qu       2244 E=     -402.1045638308 steps=  279 RMS= 0.81512E-03 Markov E=    -402.1045656     t=     4111.4
Qu       2245 E=     -380.8155809488 steps=  595 RMS= 0.93173E-03 Markov E=    -402.1045638     t=     4113.6
Qu       2246 E=     -402.1045613728 steps=  285 RMS= 0.97503E-03 Markov E=    -402.1045638     t=     4114.4
Qu       2247 E=     -379.7590535253 steps=  450 RMS= 0.94475E-03 Markov E=    -402.1045614     t=     4115.7
Qu       2248 E=     -398.1374666352 steps=  384 RMS= 0.82339E-03 Markov E=    -402.1045614     t=     4116.8
Qu       2249 E=     -377.7593690349 steps=  477 RMS= 0.98459E-03 Markov E=    -402.1045614     t=     4118.4
Qu       2250 E=     -402.1045358901 steps=  313 RMS= 0.94665E-03 Markov E=    -402.1045614     t=     4119.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu       2251 E=     -402.1045291317 steps=  356 RMS= 0.91133E-03 Markov E=    -402.1045359     t=     4120.2
Qu       2252 E=     -392.5840217910 steps=  481 RMS= 0.81800E-03 Markov E=    -402.1045291     t=     4121.8
Qu       2253 E=     -398.1374622685 steps=  389 RMS= 0.88335E-03 Markov E=    -402.1045291     t=     4122.9
Qu       2254 E=     -398.1374662864 steps=  347 RMS= 0.95263E-03 Markov E=    -402.1045291     t=     4123.9
Qu       2255 E=     -393.5597417265 steps=  402 RMS= 0.87855E-03 Markov E=    -402.1045291     t=     4125.1
Qu       2256 E=     -397.2646415940 steps=  453 RMS= 0.98816E-03 Markov E=    -402.1045291     t=     4126.5
Qu       2257 E=     -384.5204757439 steps=  682 RMS= 0.98142E-03 Markov E=    -402.1045291     t=     4129.1
Qu       2258 E=     -387.6994915702 steps=  653 RMS= 0.93157E-03 Markov E=    -402.1045291     t=     4131.6
Qu       2259 E=     -382.6506670262 steps=  643 RMS= 0.99028E-03 Markov E=    -402.1045291     t=     4134.1
Qu       2260 E=     -402.1045646403 steps=  296 RMS= 0.83801E-03 Markov E=    -402.1045291     t=     4134.8
Qu       2261 E=     -394.3299296505 steps=  494 RMS= 0.98847E-03 Markov E=    -402.1045646     t=     4136.5
Qu       2262 E=     -394.3299344057 steps=  321 RMS= 0.95486E-03 Markov E=    -402.1045646     t=     4137.4
Qu       2263 E=     -402.1045749100 steps=  344 RMS= 0.81765E-03 Markov E=    -402.1045646     t=     4138.3
Qu       2264 E=     -391.2621046520 steps=  388 RMS= 0.99826E-03 Markov E=    -402.1045749     t=     4139.4
Qu       2265 E=     -382.9268525702 steps=  544 RMS= 0.98194E-03 Markov E=    -402.1045749     t=     4141.4
Qu       2266 E=     -402.1045716972 steps=  486 RMS= 0.99691E-03 Markov E=    -402.1045749     t=     4143.1
Qu       2267 E=     -402.1045492576 steps=  250 RMS= 0.97189E-03 Markov E=    -402.1045717     t=     4143.7
Qu       2268 E=     -392.1031729448 steps=  391 RMS= 0.92661E-03 Markov E=    -402.1045493     t=     4144.8
Qu       2269 E=     -374.6916306994 steps=  714 RMS= 0.92094E-03 Markov E=    -402.1045493     t=     4147.6
Qu       2270 E=     -387.4727075737 steps=  412 RMS= 0.99113E-03 Markov E=    -402.1045493     t=     4148.8
Qu       2271 E=     -402.1045786731 steps=  273 RMS= 0.83880E-03 Markov E=    -402.1045493     t=     4149.5
Qu       2272 E=     -402.1045574195 steps=  262 RMS= 0.99280E-03 Markov E=    -402.1045787     t=     4150.2
Qu       2273 E=     -402.1045767652 steps=  389 RMS= 0.82902E-03 Markov E=    -402.1045574     t=     4151.3
Qu       2274 E=     -398.1374535403 steps=  332 RMS= 0.89788E-03 Markov E=    -402.1045768     t=     4152.2
Qu       2275 E=     -401.3900646757 steps=  298 RMS= 0.85515E-03 Markov E=    -402.1045768     t=     4153.0
Qu       2276 E=     -401.3900584112 steps=  347 RMS= 0.92815E-03 Markov E=    -401.3900647     t=     4154.0
Qu       2277 E=     -394.3299031743 steps=  326 RMS= 0.99310E-03 Markov E=    -401.3900584     t=     4154.8
Qu       2278 E=     -398.1374637163 steps=  268 RMS= 0.90541E-03 Markov E=    -401.3900584     t=     4155.5
Qu       2279 E=     -400.8132218049 steps=  314 RMS= 0.95186E-03 Markov E=    -401.3900584     t=     4156.3
Qu       2280 E=     -391.0848067374 steps=  442 RMS= 0.90170E-03 Markov E=    -400.8132218     t=     4157.7
Qu       2281 E=     -400.8132215201 steps=  388 RMS= 0.92653E-03 Markov E=    -400.8132218     t=     4158.9
Qu       2282 E=     -397.6043219900 steps=  347 RMS= 0.64939E-03 Markov E=    -400.8132215     t=     4159.8
Qu       2283 E=     -387.6995329847 steps=  640 RMS= 0.85186E-03 Markov E=    -400.8132215     t=     4162.2
Qu       2284 E=     -389.5873941988 steps=  693 RMS= 0.93997E-03 Markov E=    -400.8132215     t=     4165.0
Qu       2285 E=     -400.8131935713 steps=  358 RMS= 0.96659E-03 Markov E=    -400.8132215     t=     4166.0
Qu       2286 E=     -397.6042872046 steps=  318 RMS= 0.91907E-03 Markov E=    -400.8131936     t=     4166.8
Qu       2287 E=     -396.8280231297 steps=  352 RMS= 0.94417E-03 Markov E=    -397.6042872     t=     4167.8
Qu       2288 E=     -386.2125892809 steps=  408 RMS= 0.77967E-03 Markov E=    -397.6042872     t=     4169.0
Qu       2289 E=     -393.5597199632 steps=  358 RMS= 0.87332E-03 Markov E=    -397.6042872     t=     4170.0
Qu       2290 E=     -392.7336319319 steps=  699 RMS= 0.93739E-03 Markov E=    -397.6042872     t=     4172.8
Qu       2291 E=     -397.6043111038 steps=  321 RMS= 0.84205E-03 Markov E=    -397.6042872     t=     4173.6
Qu       2292 E=     -379.2476912033 steps=  403 RMS= 0.92375E-03 Markov E=    -397.6043111     t=     4174.8
Qu       2293 E=     -397.6043286204 steps=  297 RMS= 0.68142E-03 Markov E=    -397.6043111     t=     4175.5
Qu       2294 E=     -397.6042995424 steps=  301 RMS= 0.97995E-03 Markov E=    -397.6043286     t=     4176.3
Qu       2295 E=     -396.8280435128 steps=  390 RMS= 0.97700E-03 Markov E=    -397.6042995     t=     4177.4
Qu       2296 E=     -393.5597440248 steps=  425 RMS= 0.93354E-03 Markov E=    -397.6042995     t=     4178.7
Qu       2297 E=     -387.4726948276 steps=  661 RMS= 0.91235E-03 Markov E=    -397.6042995     t=     4181.2
Qu       2298 E=     -393.5597417259 steps=  417 RMS= 0.68699E-03 Markov E=    -397.6042995     t=     4182.4
Qu       2299 E=     -390.5566212749 steps=  450 RMS= 0.90121E-03 Markov E=    -397.6042995     t=     4183.9
Qu       2300 E=     -397.6043298167 steps=  464 RMS= 0.86616E-03 Markov E=    -397.6042995     t=     4185.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu       2301 E=     -393.5597279134 steps=  334 RMS= 0.92160E-03 Markov E=    -397.6043298     t=     4186.3
Qu       2302 E=     -397.6043330657 steps=  297 RMS= 0.98840E-03 Markov E=    -397.6043298     t=     4187.0
Qu       2303 E=     -384.4125555591 steps=  564 RMS= 0.99415E-03 Markov E=    -397.6043331     t=     4189.1
Qu       2304 E=     -390.4230129483 steps=  441 RMS= 0.80353E-03 Markov E=    -397.6043331     t=     4190.5
Qu       2305 E=     -383.8081998352 steps=  636 RMS= 0.94556E-03 Markov E=    -390.4230129     t=     4192.9
Qu       2306 E=     -385.5830903456 steps=  750 RMS= 0.99851E-03 Markov E=    -390.4230129     t=     4195.9
Qu       2307 E=     -397.6043135793 steps=  412 RMS= 0.91884E-03 Markov E=    -390.4230129     t=     4197.1
Qu       2308 E=     -398.1374804903 steps=  378 RMS= 0.69524E-03 Markov E=    -397.6043136     t=     4198.2
Qu       2309 E=     -398.1374638121 steps=  293 RMS= 0.97777E-03 Markov E=    -398.1374805     t=     4198.9
Qu       2310 E=     -387.4727078135 steps=  404 RMS= 0.98640E-03 Markov E=    -398.1374638     t=     4200.1
Qu       2311 E=     -389.8119208492 steps=  386 RMS= 0.91479E-03 Markov E=    -398.1374638     t=     4201.2
Qu       2312 E=     -394.3299251698 steps=  313 RMS= 0.91456E-03 Markov E=    -398.1374638     t=     4202.0
Qu       2313 E=     -376.2378069247 steps=  678 RMS= 0.68337E-03 Markov E=    -398.1374638     t=     4204.6
Qu       2314 E=     -393.5597120579 steps=  364 RMS= 0.91512E-03 Markov E=    -398.1374638     t=     4205.6
Qu       2315 E=     -398.1374507624 steps=  303 RMS= 0.94099E-03 Markov E=    -398.1374638     t=     4206.4
Qu       2316 E=     -398.1374697207 steps=  288 RMS= 0.92113E-03 Markov E=    -398.1374508     t=     4207.1
Qu       2317 E=     -398.1374728401 steps=  390 RMS= 0.94980E-03 Markov E=    -398.1374697     t=     4208.2
Qu       2318 E=     -391.2621186238 steps=  432 RMS= 0.79954E-03 Markov E=    -398.1374728     t=     4209.6
Qu       2319 E=     -398.1374642603 steps=  377 RMS= 0.83520E-03 Markov E=    -398.1374728     t=     4210.7
Qu       2320 E=     -398.1374642367 steps=  342 RMS= 0.90605E-03 Markov E=    -398.1374643     t=     4211.6
Qu       2321 E=     -392.3297778913 steps=  454 RMS= 0.82397E-03 Markov E=    -398.1374642     t=     4213.0
Qu       2322 E=     -390.3250262278 steps=  326 RMS= 0.86246E-03 Markov E=    -398.1374642     t=     4213.9
Qu       2323 E=     -398.1374725217 steps=  291 RMS= 0.80808E-03 Markov E=    -398.1374642     t=     4214.7
Qu       2324 E=     -398.1374724414 steps=  334 RMS= 0.71442E-03 Markov E=    -398.1374725     t=     4215.5
Qu       2325 E=     -397.6042968588 steps=  313 RMS= 0.99467E-03 Markov E=    -398.1374724     t=     4216.4
Qu       2326 E=     -387.2830954313 steps=  467 RMS= 0.98762E-03 Markov E=    -397.6042969     t=     4217.7
Qu       2327 E=     -385.5831656727 steps=  651 RMS= 0.68147E-03 Markov E=    -397.6042969     t=     4219.8
Qu       2328 E=     -401.3900681492 steps=  365 RMS= 0.93326E-03 Markov E=    -397.6042969     t=     4220.8
Qu       2329 E=     -388.7706640550 steps=  903 RMS= 0.93950E-03 Markov E=    -401.3900681     t=     4224.0
Qu       2330 E=     -398.1374708106 steps=  327 RMS= 0.87831E-03 Markov E=    -401.3900681     t=     4224.9
Qu       2331 E=     -401.3900752691 steps=  530 RMS= 0.88165E-03 Markov E=    -401.3900681     t=     4226.5
Qu       2332 E=     -401.3900520969 steps=  276 RMS= 0.81270E-03 Markov E=    -401.3900753     t=     4227.1
Qu       2333 E=     -401.3900229430 steps=  338 RMS= 0.81159E-03 Markov E=    -401.3900521     t=     4228.0
Qu       2334 E=     -402.1045742519 steps=  417 RMS= 0.92486E-03 Markov E=    -401.3900229     t=     4229.2
Qu       2335 E=     -391.9592948150 steps=  331 RMS= 0.98907E-03 Markov E=    -402.1045743     t=     4230.0
Qu       2336 E=     -401.3900671081 steps=  378 RMS= 0.87527E-03 Markov E=    -402.1045743     t=     4231.0
Qu       2337 E=     -379.8491132102 steps=  957 RMS= 0.69601E-03 Markov E=    -401.3900671     t=     4234.5
Qu       2338 E=     -391.2621430974 steps=  468 RMS= 0.93050E-03 Markov E=    -401.3900671     t=     4235.9
Qu       2339 E=     -398.1374269918 steps=  377 RMS= 0.97085E-03 Markov E=    -401.3900671     t=     4236.9
Qu       2340 E=     -398.1374736716 steps=  371 RMS= 0.89880E-03 Markov E=    -401.3900671     t=     4237.9
Qu       2341 E=     -400.9200203525 steps=  366 RMS= 0.80541E-03 Markov E=    -401.3900671     t=     4238.8
Qu       2342 E=     -395.1181399086 steps=  446 RMS= 0.68324E-03 Markov E=    -400.9200204     t=     4240.1
Qu       2343 E=     -389.2468484506 steps=  402 RMS= 0.95497E-03 Markov E=    -400.9200204     t=     4241.2
Qu       2344 E=     -396.0722111405 steps=  400 RMS= 0.87654E-03 Markov E=    -400.9200204     t=     4242.3
Qu       2345 E=     -379.3022330933 steps=  486 RMS= 0.91954E-03 Markov E=    -400.9200204     t=     4243.7
Qu       2346 E=     -385.4849399938 steps=  591 RMS= 0.83839E-03 Markov E=    -400.9200204     t=     4245.6
Qu       2347 E=     -401.3900454792 steps=  292 RMS= 0.86607E-03 Markov E=    -400.9200204     t=     4246.3
Qu       2348 E=     -379.3278170677 steps=  610 RMS= 0.62133E-03 Markov E=    -401.3900455     t=     4248.3
Qu       2349 E=     -401.3900597588 steps=  266 RMS= 0.95530E-03 Markov E=    -401.3900455     t=     4248.9
Qu       2350 E=     -402.1045723624 steps=  271 RMS= 0.94824E-03 Markov E=    -401.3900598     t=     4249.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2351 E=     -377.4355328340 steps=  803 RMS= 0.52254E-03 Markov E=    -402.1045724     t=     4252.2
Qu       2352 E=     -388.7542028552 steps=  502 RMS= 0.77500E-03 Markov E=    -402.1045724     t=     4253.7
Qu       2353 E=     -391.9592955021 steps=  406 RMS= 0.96281E-03 Markov E=    -402.1045724     t=     4254.8
Qu       2354 E=     -401.3900646508 steps=  314 RMS= 0.84347E-03 Markov E=    -402.1045724     t=     4255.6
Qu       2355 E=     -376.6871352919 steps=  428 RMS= 0.79294E-03 Markov E=    -401.3900647     t=     4256.8
Qu       2356 E=     -390.9408264572 steps=  337 RMS= 0.89295E-03 Markov E=    -401.3900647     t=     4257.7
Qu       2357 E=     -401.3900747992 steps=  380 RMS= 0.99997E-03 Markov E=    -401.3900647     t=     4258.7
Qu       2358 E=     -398.1374724905 steps=  321 RMS= 0.94194E-03 Markov E=    -401.3900748     t=     4259.5
Qu       2359 E=     -395.2576275984 steps=  385 RMS= 0.74181E-03 Markov E=    -401.3900748     t=     4260.5
Qu       2360 E=     -380.4111729248 steps=  487 RMS= 0.77020E-03 Markov E=    -401.3900748     t=     4261.9
Qu       2361 E=     -402.1045842393 steps=  343 RMS= 0.84787E-03 Markov E=    -401.3900748     t=     4262.8
Qu       2362 E=     -393.5597384849 steps=  803 RMS= 0.74619E-03 Markov E=    -402.1045842     t=     4265.7
Qu       2363 E=     -394.7737674115 steps=  512 RMS= 0.86346E-03 Markov E=    -402.1045842     t=     4267.2
Qu       2364 E=     -393.5595961758 steps=  349 RMS= 0.91105E-03 Markov E=    -402.1045842     t=     4268.1
Qu       2365 E=     -379.3278058054 steps=  675 RMS= 0.82932E-03 Markov E=    -402.1045842     t=     4270.3
Qu       2366 E=     -401.3900597533 steps=  287 RMS= 0.94839E-03 Markov E=    -402.1045842     t=     4271.0
Qu       2367 E=     -391.0847802850 steps=  499 RMS= 0.78735E-03 Markov E=    -402.1045842     t=     4272.5
Qu       2368 E=     -392.0588250351 steps=  397 RMS= 0.91611E-03 Markov E=    -402.1045842     t=     4273.6
Qu       2369 E=     -394.3299300720 steps=  478 RMS= 0.99240E-03 Markov E=    -402.1045842     t=     4275.0
Qu       2370 E=     -389.2619603083 steps=  483 RMS= 0.99269E-03 Markov E=    -402.1045842     t=     4276.4
Qu       2371 E=     -401.3900687344 steps=  438 RMS= 0.74776E-03 Markov E=    -402.1045842     t=     4277.6
Qu       2372 E=     -388.4596125110 steps=  512 RMS= 0.99029E-03 Markov E=    -401.3900687     t=     4279.1
Qu       2373 E=     -398.1374647079 steps=  277 RMS= 0.97917E-03 Markov E=    -401.3900687     t=     4279.8
Qu       2374 E=     -400.8132221614 steps=  356 RMS= 0.94535E-03 Markov E=    -401.3900687     t=     4280.7
Qu       2375 E=     -402.1045809185 steps=  320 RMS= 0.90235E-03 Markov E=    -400.8132222     t=     4281.5
Qu       2376 E=     -389.2902966303 steps=  381 RMS= 0.99986E-03 Markov E=    -402.1045809     t=     4282.6
Qu       2377 E=     -385.8482525593 steps=  446 RMS= 0.95088E-03 Markov E=    -402.1045809     t=     4283.8
Qu       2378 E=     -398.1374777989 steps=  320 RMS= 0.95771E-03 Markov E=    -402.1045809     t=     4284.6
Qu       2379 E=     -385.6391106035 steps=  554 RMS= 0.75058E-03 Markov E=    -402.1045809     t=     4286.3
Qu       2380 E=     -385.0105368069 steps=  555 RMS= 0.77750E-03 Markov E=    -402.1045809     t=     4288.0
Qu       2381 E=     -370.8642974099 steps=  839 RMS= 0.63596E-03 Markov E=    -402.1045809     t=     4290.9
Qu       2382 E=     -402.1045685587 steps=  354 RMS= 0.90474E-03 Markov E=    -402.1045809     t=     4291.8
Qu       2383 E=     -389.3122625119 steps=  521 RMS= 0.73865E-03 Markov E=    -402.1045686     t=     4293.4
Qu       2384 E=     -391.0847958858 steps=  384 RMS= 0.90174E-03 Markov E=    -402.1045686     t=     4294.4
Qu       2385 E=     -396.8280520222 steps=  361 RMS= 0.93297E-03 Markov E=    -402.1045686     t=     4295.3
Qu       2386 E=     -377.0634999107 steps=  685 RMS= 0.80388E-03 Markov E=    -402.1045686     t=     4297.5
Qu       2387 E=     -401.3900616905 steps=  268 RMS= 0.99931E-03 Markov E=    -402.1045686     t=     4298.2
Qu       2388 E=     -402.1045812734 steps=  262 RMS= 0.85877E-03 Markov E=    -402.1045686     t=     4298.8
Qu       2389 E=     -391.4886999059 steps=  294 RMS= 0.79377E-03 Markov E=    -402.1045813     t=     4299.5
Qu       2390 E=     -391.2621479576 steps=  590 RMS= 0.88788E-03 Markov E=    -402.1045813     t=     4301.4
Qu       2391 E=     -385.7235364441 steps=  585 RMS= 0.86085E-03 Markov E=    -402.1045813     t=     4303.3
Qu       2392 E=     -401.3900647934 steps=  346 RMS= 0.91984E-03 Markov E=    -402.1045813     t=     4304.2
Qu       2393 E=     -380.9527776045 steps=  690 RMS= 0.80195E-03 Markov E=    -401.3900648     t=     4306.5
Qu       2394 E=     -402.1045749210 steps=  215 RMS= 0.70515E-03 Markov E=    -401.3900648     t=     4306.9
Qu       2395 E=     -398.1374766011 steps=  473 RMS= 0.97651E-03 Markov E=    -402.1045749     t=     4308.4
Qu       2396 E=     -397.1676620469 steps=  313 RMS= 0.83387E-03 Markov E=    -402.1045749     t=     4309.1
Qu       2397 E=     -398.1374738584 steps=  315 RMS= 0.98356E-03 Markov E=    -402.1045749     t=     4309.9
Qu       2398 E=     -376.1626512746 steps=  656 RMS= 0.91800E-03 Markov E=    -402.1045749     t=     4312.0
Qu       2399 E=     -391.9593161831 steps=  677 RMS= 0.84613E-03 Markov E=    -402.1045749     t=     4314.3
Qu       2400 E=     2095.8229927915 steps=  520 RMS= 0.98135E-03 Markov E=    -402.1045749     t=     4316.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu       2401 E=     -400.8132271756 steps=  357 RMS= 0.78677E-03 Markov E=    -402.1045749     t=     4316.9
Qu       2402 E=     -400.8132254471 steps=  412 RMS= 0.98087E-03 Markov E=    -400.8132272     t=     4318.0
Qu       2403 E=     -376.1628211669 steps=  597 RMS= 0.86118E-03 Markov E=    -400.8132254     t=     4319.9
Qu       2404 E=     -377.4355535889 steps= 1221 RMS= 0.92854E-03 Markov E=    -400.8132254     t=     4324.4
Qu       2405 E=     -382.6933696989 steps=  763 RMS= 0.61451E-03 Markov E=    -400.8132254     t=     4327.0
Qu       2406 E=     -401.3900502411 steps=  329 RMS= 0.93811E-03 Markov E=    -400.8132254     t=     4327.9
Qu       2407 E=     -394.3298908736 steps=  338 RMS= 0.95236E-03 Markov E=    -401.3900502     t=     4328.7
Qu       2408 E=     -396.2532740010 steps=  381 RMS= 0.95820E-03 Markov E=    -401.3900502     t=     4329.7
Qu       2409 E=     -400.8132283444 steps=  448 RMS= 0.90500E-03 Markov E=    -401.3900502     t=     4331.0
Qu       2410 E=     -397.6043081376 steps=  292 RMS= 0.93286E-03 Markov E=    -400.8132283     t=     4331.7
Qu       2411 E=     -387.6995375145 steps=  674 RMS= 0.83081E-03 Markov E=    -400.8132283     t=     4334.0
Qu       2412 E=     -400.8132221522 steps=  313 RMS= 0.97002E-03 Markov E=    -400.8132283     t=     4334.8
Qu       2413 E=     -389.5004339128 steps=  436 RMS= 0.92523E-03 Markov E=    -400.8132222     t=     4336.0
Qu       2414 E=     -394.3299232840 steps=  436 RMS= 0.99832E-03 Markov E=    -400.8132222     t=     4337.2
Qu       2415 E=     -400.1408911243 steps=  326 RMS= 0.99954E-03 Markov E=    -400.8132222     t=     4338.1
Qu       2416 E=     -402.1045850221 steps=  373 RMS= 0.90658E-03 Markov E=    -400.1408911     t=     4339.0
Qu       2417 E=     -401.3900468657 steps=  252 RMS= 0.87440E-03 Markov E=    -402.1045850     t=     4339.6
Qu       2418 E=     -387.9268506977 steps=  543 RMS= 0.95553E-03 Markov E=    -401.3900469     t=     4341.3
Qu       2419 E=     -402.1045756401 steps=  280 RMS= 0.90310E-03 Markov E=    -401.3900469     t=     4342.0
Qu       2420 E=     -398.1374654344 steps=  315 RMS= 0.95867E-03 Markov E=    -402.1045756     t=     4342.7
Qu       2421 E=     -402.1045830275 steps=  331 RMS= 0.91153E-03 Markov E=    -402.1045756     t=     4343.6
Qu       2422 E=     -387.4727107145 steps=  484 RMS= 0.99391E-03 Markov E=    -402.1045830     t=     4345.0
Qu       2423 E=     -401.3900562114 steps=  339 RMS= 0.94778E-03 Markov E=    -402.1045830     t=     4345.9
Qu       2424 E=     -398.1374766558 steps=  334 RMS= 0.96442E-03 Markov E=    -402.1045830     t=     4346.7
Qu       2425 E=     -381.6689730055 steps=  594 RMS= 0.91620E-03 Markov E=    -402.1045830     t=     4348.6
Qu       2426 E=     -402.1045690167 steps=  265 RMS= 0.99422E-03 Markov E=    -402.1045830     t=     4349.2
Qu       2427 E=     -402.1045846829 steps=  286 RMS= 0.97934E-03 Markov E=    -402.1045690     t=     4349.9
Qu       2428 E=     -402.1045846006 steps=  242 RMS= 0.76752E-03 Markov E=    -402.1045847     t=     4350.5
Qu       2429 E=     -401.3900751993 steps=  279 RMS= 0.86808E-03 Markov E=    -402.1045846     t=     4351.1
Qu       2430 E=     -392.3828171925 steps=  358 RMS= 0.82309E-03 Markov E=    -401.3900752     t=     4352.1
Qu       2431 E=     -378.5625891157 steps=  455 RMS= 0.86867E-03 Markov E=    -401.3900752     t=     4353.4
Qu       2432 E=     -398.1374539740 steps=  288 RMS= 0.87141E-03 Markov E=    -401.3900752     t=     4354.1
Qu       2433 E=     -401.3900560818 steps=  263 RMS= 0.91166E-03 Markov E=    -401.3900752     t=     4354.7
Qu       2434 E=     -402.1045814461 steps=  294 RMS= 0.85633E-03 Markov E=    -401.3900561     t=     4355.4
Qu       2435 E=     -398.1374721682 steps=  319 RMS= 0.97013E-03 Markov E=    -402.1045814     t=     4356.2
Qu       2436 E=     -385.7151042801 steps=  516 RMS= 0.89307E-03 Markov E=    -402.1045814     t=     4357.8
Qu       2437 E=     -402.1045804139 steps=  245 RMS= 0.99438E-03 Markov E=    -402.1045814     t=     4358.4
Qu       2438 E=     -393.5597399440 steps=  392 RMS= 0.93178E-03 Markov E=    -402.1045804     t=     4359.4
Qu       2439 E=     -387.6995309444 steps=  633 RMS= 0.99916E-03 Markov E=    -402.1045804     t=     4361.5
Qu       2440 E=     -402.1045669692 steps=  321 RMS= 0.97289E-03 Markov E=    -402.1045804     t=     4362.4
Qu       2441 E=     -397.6043355638 steps=  632 RMS= 0.91414E-03 Markov E=    -402.1045670     t=     4364.5
Qu       2442 E=     -383.5715907937 steps=  690 RMS= 0.82005E-03 Markov E=    -402.1045670     t=     4366.7
Qu       2443 E=     -389.4872871257 steps=  435 RMS= 0.90199E-03 Markov E=    -402.1045670     t=     4368.0
Qu       2444 E=     -392.5840236378 steps=  401 RMS= 0.80906E-03 Markov E=    -402.1045670     t=     4369.1
Qu       2445 E=     2098.8542276139 steps=  440 RMS= 0.98231E-03 Markov E=    -402.1045670     t=     4370.3
Qu       2446 E=     -398.1374843230 steps=  499 RMS= 0.83758E-03 Markov E=    -402.1045670     t=     4371.8
Qu       2447 E=     2100.0004784099 steps=  341 RMS= 0.91255E-03 Markov E=    -402.1045670     t=     4372.7
Qu       2448 E=     -392.9796318430 steps=  441 RMS= 0.98408E-03 Markov E=    -402.1045670     t=     4374.0
Qu       2449 E=     -391.9593215183 steps=  562 RMS= 0.92877E-03 Markov E=    -402.1045670     t=     4375.8
Qu       2450 E=     -384.0320130481 steps=  512 RMS= 0.87606E-03 Markov E=    -402.1045670     t=     4377.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2451 E=     -386.9769224678 steps=  461 RMS= 0.80064E-03 Markov E=    -402.1045670     t=     4378.7
Qu       2452 E=     -401.3900645791 steps=  377 RMS= 0.76341E-03 Markov E=    -402.1045670     t=     4379.7
Qu       2453 E=     -390.3910253504 steps=  728 RMS= 0.97378E-03 Markov E=    -401.3900646     t=     4382.2
Qu       2454 E=     -398.1374803788 steps=  444 RMS= 0.87505E-03 Markov E=    -401.3900646     t=     4383.5
Qu       2455 E=     -401.3900621530 steps=  274 RMS= 0.91037E-03 Markov E=    -401.3900646     t=     4384.2
Qu       2456 E=     -397.6043327345 steps=  379 RMS= 0.92113E-03 Markov E=    -401.3900622     t=     4385.2
Qu       2457 E=     -391.9593156243 steps=  445 RMS= 0.88730E-03 Markov E=    -401.3900622     t=     4386.4
Qu       2458 E=     -391.0847970631 steps=  501 RMS= 0.96332E-03 Markov E=    -401.3900622     t=     4387.9
Qu       2459 E=     -391.0848146280 steps=  453 RMS= 0.86501E-03 Markov E=    -401.3900622     t=     4389.2
Qu       2460 E=     -391.2201709384 steps=  491 RMS= 0.94030E-03 Markov E=    -401.3900622     t=     4390.7
Qu       2461 E=     -382.6506753339 steps=  654 RMS= 0.78902E-03 Markov E=    -401.3900622     t=     4392.8
Qu       2462 E=     -402.1045816640 steps=  342 RMS= 0.84055E-03 Markov E=    -401.3900622     t=     4393.7
Qu       2463 E=     -398.1374828926 steps=  655 RMS= 0.99177E-03 Markov E=    -402.1045817     t=     4395.9
Qu       2464 E=     -394.3299186742 steps=  313 RMS= 0.98874E-03 Markov E=    -402.1045817     t=     4396.7
Qu       2465 E=     -398.1374739939 steps=  330 RMS= 0.83279E-03 Markov E=    -402.1045817     t=     4397.5
Qu       2466 E=     -402.1045689766 steps=  255 RMS= 0.95411E-03 Markov E=    -402.1045817     t=     4398.1
Qu       2467 E=     -385.1171455984 steps=  683 RMS= 0.93898E-03 Markov E=    -402.1045690     t=     4400.4
Qu       2468 E=     -389.2619562993 steps=  395 RMS= 0.92964E-03 Markov E=    -402.1045690     t=     4401.5
Qu       2469 E=     -391.9592826954 steps=  336 RMS= 0.95237E-03 Markov E=    -402.1045690     t=     4402.3
Qu       2470 E=     -390.6318082273 steps=  401 RMS= 0.87872E-03 Markov E=    -402.1045690     t=     4403.4
Qu       2471 E=     -397.9184531096 steps=  306 RMS= 0.90093E-03 Markov E=    -402.1045690     t=     4404.1
Qu       2472 E=     -387.4727175327 steps=  465 RMS= 0.97715E-03 Markov E=    -402.1045690     t=     4405.4
Qu       2473 E=     -391.3920788867 steps=  382 RMS= 0.55725E-03 Markov E=    -402.1045690     t=     4406.5
Qu       2474 E=     2092.4791405848 steps=  409 RMS= 0.97483E-03 Markov E=    -402.1045690     t=     4407.6
Qu       2475 E=     -397.6043097312 steps=  308 RMS= 0.75642E-03 Markov E=    -402.1045690     t=     4408.4
Qu       2476 E=     -388.0055856532 steps=  372 RMS= 0.68160E-03 Markov E=    -402.1045690     t=     4409.3
Qu       2477 E=     -402.1045683730 steps=  225 RMS= 0.97004E-03 Markov E=    -402.1045690     t=     4409.8
Qu       2478 E=     -378.1046678545 steps=  424 RMS= 0.97091E-03 Markov E=    -402.1045684     t=     4411.0
Qu       2479 E=     -402.1045734300 steps=  264 RMS= 0.92446E-03 Markov E=    -402.1045684     t=     4411.6
Qu       2480 E=     -380.2389831296 steps=  363 RMS= 0.90209E-03 Markov E=    -402.1045734     t=     4412.6
Qu       2481 E=     -389.7277157169 steps=  725 RMS= 0.91737E-03 Markov E=    -402.1045734     t=     4415.1
Qu       2482 E=     -377.3285180789 steps=  651 RMS= 0.93012E-03 Markov E=    -402.1045734     t=     4417.2
Qu       2483 E=     -381.6689129325 steps=  446 RMS= 0.95909E-03 Markov E=    -402.1045734     t=     4418.4
Qu       2484 E=     -398.1374527560 steps=  328 RMS= 0.86396E-03 Markov E=    -402.1045734     t=     4419.3
Qu       2485 E=     -398.1374735446 steps=  372 RMS= 0.99897E-03 Markov E=    -402.1045734     t=     4420.2
Qu       2486 E=     -376.1625167373 steps=  709 RMS= 0.82963E-03 Markov E=    -402.1045734     t=     4422.6
Qu       2487 E=     -391.9593013026 steps=  686 RMS= 0.85872E-03 Markov E=    -402.1045734     t=     4424.9
Qu       2488 E=     -391.2621473647 steps=  469 RMS= 0.94748E-03 Markov E=    -402.1045734     t=     4426.2
Qu       2489 E=     -378.6723888704 steps=  531 RMS= 0.86108E-03 Markov E=    -402.1045734     t=     4427.8
Qu       2490 E=     -398.1374763371 steps=  293 RMS= 0.72107E-03 Markov E=    -402.1045734     t=     4428.5
Qu       2491 E=     -389.2902958796 steps=  352 RMS= 0.86125E-03 Markov E=    -402.1045734     t=     4429.4
Qu       2492 E=     -402.1045870896 steps=  365 RMS= 0.96748E-03 Markov E=    -402.1045734     t=     4430.4
Qu       2493 E=     -400.1409390024 steps=  325 RMS= 0.97491E-03 Markov E=    -402.1045871     t=     4431.2
Qu       2494 E=     -388.8850354109 steps=  466 RMS= 0.99573E-03 Markov E=    -402.1045871     t=     4432.5
Qu       2495 E=     -389.2619634366 steps=  397 RMS= 0.86751E-03 Markov E=    -402.1045871     t=     4433.6
Qu       2496 E=     -390.0335083475 steps=  343 RMS= 0.95857E-03 Markov E=    -402.1045871     t=     4434.4
Qu       2497 E=     -402.1045573030 steps=  264 RMS= 0.91963E-03 Markov E=    -402.1045871     t=     4435.1
Qu       2498 E=     -383.0791743447 steps=  705 RMS= 0.93361E-03 Markov E=    -402.1045573     t=     4437.4
Qu       2499 E=     -393.7180232437 steps=  409 RMS= 0.98211E-03 Markov E=    -402.1045573     t=     4438.5
Qu       2500 E=     -398.1374584383 steps=  276 RMS= 0.90636E-03 Markov E=    -402.1045573     t=     4439.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu       2501 E=     -388.9701511127 steps=  371 RMS= 0.81499E-03 Markov E=    -402.1045573     t=     4440.2
Qu       2502 E=     -402.1045818918 steps=  362 RMS= 0.84718E-03 Markov E=    -402.1045573     t=     4441.1
Qu       2503 E=     -385.5831223459 steps=  496 RMS= 0.91542E-03 Markov E=    -402.1045819     t=     4442.6
Qu       2504 E=     -394.3299339537 steps=  310 RMS= 0.96837E-03 Markov E=    -402.1045819     t=     4443.3
Qu       2505 E=     -398.1374757304 steps=  329 RMS= 0.85683E-03 Markov E=    -402.1045819     t=     4444.2
Qu       2506 E=     -389.2057321362 steps=  402 RMS= 0.97421E-03 Markov E=    -402.1045819     t=     4445.3
Qu       2507 E=     -400.8132131276 steps=  272 RMS= 0.88899E-03 Markov E=    -402.1045819     t=     4445.9
Qu       2508 E=     -378.0389050085 steps=  557 RMS= 0.88473E-03 Markov E=    -400.8132131     t=     4447.6
Qu       2509 E=     -400.8132275314 steps=  313 RMS= 0.72020E-03 Markov E=    -400.8132131     t=     4448.4
Qu       2510 E=     -376.8120151736 steps=  595 RMS= 0.99872E-03 Markov E=    -400.8132275     t=     4450.3
Qu       2511 E=     -400.8132163200 steps=  264 RMS= 0.96966E-03 Markov E=    -400.8132275     t=     4450.9
Qu       2512 E=     -397.6043341040 steps=  395 RMS= 0.75016E-03 Markov E=    -400.8132163     t=     4452.0
Qu       2513 E=     -398.1374567029 steps=  509 RMS= 0.98040E-03 Markov E=    -400.8132163     t=     4453.6
Qu       2514 E=     -401.3900801901 steps=  480 RMS= 0.95097E-03 Markov E=    -400.8132163     t=     4455.0
Qu       2515 E=     -401.3900525381 steps=  298 RMS= 0.72952E-03 Markov E=    -401.3900802     t=     4455.7
Qu       2516 E=     -398.1374574189 steps=  288 RMS= 0.92913E-03 Markov E=    -401.3900525     t=     4456.4
Qu       2517 E=     -396.2532771150 steps=  374 RMS= 0.98755E-03 Markov E=    -398.1374574     t=     4457.4
Qu       2518 E=     -381.6689412759 steps=  482 RMS= 0.94808E-03 Markov E=    -398.1374574     t=     4458.8
Qu       2519 E=     -397.6043327982 steps=  313 RMS= 0.87870E-03 Markov E=    -398.1374574     t=     4459.6
Qu       2520 E=     -385.2002116855 steps=  343 RMS= 0.83008E-03 Markov E=    -397.6043328     t=     4460.5
Qu       2521 E=     -393.5597029020 steps=  323 RMS= 0.96539E-03 Markov E=    -397.6043328     t=     4461.3
Qu       2522 E=     -397.6043082815 steps=  269 RMS= 0.98782E-03 Markov E=    -397.6043328     t=     4461.9
Qu       2523 E=     -397.6043252713 steps=  305 RMS= 0.96306E-03 Markov E=    -397.6043083     t=     4462.6
Qu       2524 E=     -397.6043200640 steps=  292 RMS= 0.97982E-03 Markov E=    -397.6043253     t=     4463.4
Qu       2525 E=     -390.4230174868 steps=  381 RMS= 0.98066E-03 Markov E=    -397.6043201     t=     4464.4
Qu       2526 E=     -397.6043220160 steps=  381 RMS= 0.87779E-03 Markov E=    -397.6043201     t=     4465.4
Qu       2527 E=     -400.8132121836 steps=  290 RMS= 0.98271E-03 Markov E=    -397.6043220     t=     4466.1
Qu       2528 E=     -398.1374738424 steps=  366 RMS= 0.92485E-03 Markov E=    -400.8132122     t=     4467.0
Qu       2529 E=     -383.8939196323 steps=  831 RMS= 0.92986E-03 Markov E=    -400.8132122     t=     4470.1
Qu       2530 E=     -391.1410789569 steps=  427 RMS= 0.93520E-03 Markov E=    -400.8132122     t=     4471.3
Qu       2531 E=     -391.7308262789 steps=  502 RMS= 0.72675E-03 Markov E=    -400.8132122     t=     4472.9
Qu       2532 E=     -400.1409293079 steps=  335 RMS= 0.84729E-03 Markov E=    -400.8132122     t=     4473.7
Qu       2533 E=     -397.6043215523 steps=  467 RMS= 0.94943E-03 Markov E=    -400.1409293     t=     4475.1
Qu       2534 E=     -391.9593135519 steps=  548 RMS= 0.92421E-03 Markov E=    -400.1409293     t=     4476.8
Qu       2535 E=     -390.2392917629 steps=  428 RMS= 0.94789E-03 Markov E=    -400.1409293     t=     4478.0
Qu       2536 E=     -394.3299245662 steps=  441 RMS= 0.99522E-03 Markov E=    -400.1409293     t=     4479.2
Qu       2537 E=     -400.1409123594 steps=  329 RMS= 0.98486E-03 Markov E=    -400.1409293     t=     4480.0
Qu       2538 E=     -400.1409195976 steps=  235 RMS= 0.96210E-03 Markov E=    -400.1409124     t=     4480.6
Qu       2539 E=     -400.1409440638 steps=  309 RMS= 0.98527E-03 Markov E=    -400.1409196     t=     4481.3
Qu       2540 E=     -384.0383257835 steps=  577 RMS= 0.96811E-03 Markov E=    -400.1409441     t=     4483.2
Qu       2541 E=     -400.1409221156 steps=  303 RMS= 0.87012E-03 Markov E=    -400.1409441     t=     4483.9
Qu       2542 E=     -400.8132245607 steps=  292 RMS= 0.92913E-03 Markov E=    -400.1409221     t=     4484.6
Qu       2543 E=     -390.3562770814 steps=  348 RMS= 0.95494E-03 Markov E=    -400.8132246     t=     4485.5
Qu       2544 E=     -394.3299249153 steps=  399 RMS= 0.86868E-03 Markov E=    -400.8132246     t=     4486.6
Qu       2545 E=     -400.8132200742 steps=  240 RMS= 0.94282E-03 Markov E=    -400.8132246     t=     4487.2
Qu       2546 E=     -401.0225283320 steps=  384 RMS= 0.85888E-03 Markov E=    -400.8132201     t=     4488.2
Qu       2547 E=     -385.7286928002 steps=  432 RMS= 0.92798E-03 Markov E=    -401.0225283     t=     4489.5
Qu       2548 E=     -401.0225323631 steps=  379 RMS= 0.95805E-03 Markov E=    -401.0225283     t=     4490.5
Qu       2549 E=     -392.9328282908 steps=  403 RMS= 0.81440E-03 Markov E=    -401.0225324     t=     4491.6
Qu       2550 E=     -401.0225143659 steps=  277 RMS= 0.91977E-03 Markov E=    -401.0225324     t=     4492.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2551 E=     -388.8540370359 steps=  382 RMS= 0.90986E-03 Markov E=    -401.0225144     t=     4493.3
Qu       2552 E=     -388.9427503962 steps=  399 RMS= 0.83996E-03 Markov E=    -401.0225144     t=     4494.4
Qu       2553 E=     -387.4754299360 steps=  431 RMS= 0.92918E-03 Markov E=    -401.0225144     t=     4495.6
Qu       2554 E=     -397.5318844387 steps=  347 RMS= 0.93572E-03 Markov E=    -401.0225144     t=     4496.5
Qu       2555 E=     -401.0225199031 steps=  280 RMS= 0.99835E-03 Markov E=    -401.0225144     t=     4497.2
Qu       2556 E=     -399.7811107653 steps=  373 RMS= 0.85446E-03 Markov E=    -401.0225199     t=     4498.1
Qu       2557 E=     -401.0225311261 steps=  322 RMS= 0.74385E-03 Markov E=    -401.0225199     t=     4498.9
Qu       2558 E=     -389.6673783331 steps=  399 RMS= 0.99803E-03 Markov E=    -401.0225311     t=     4500.0
Qu       2559 E=     -390.7988286143 steps=  358 RMS= 0.74854E-03 Markov E=    -401.0225311     t=     4500.9
Qu       2560 E=     -390.1783579815 steps=  269 RMS= 0.97947E-03 Markov E=    -401.0225311     t=     4501.6
Qu       2561 E=     -381.9176726334 steps=  768 RMS= 0.94780E-03 Markov E=    -401.0225311     t=     4504.2
Qu       2562 E=     -401.0225193556 steps=  251 RMS= 0.98125E-03 Markov E=    -401.0225311     t=     4504.8
Qu       2563 E=     -378.5140087622 steps=  711 RMS= 0.65273E-03 Markov E=    -401.0225194     t=     4507.1
Qu       2564 E=     -388.9427483088 steps=  349 RMS= 0.94754E-03 Markov E=    -401.0225194     t=     4508.0
Qu       2565 E=     -397.1676441764 steps=  297 RMS= 0.97657E-03 Markov E=    -401.0225194     t=     4508.7
Qu       2566 E=     -397.1676678442 steps=  428 RMS= 0.89859E-03 Markov E=    -401.0225194     t=     4510.0
Qu       2567 E=     -388.9427634091 steps=  416 RMS= 0.81973E-03 Markov E=    -401.0225194     t=     4511.1
Qu       2568 E=     -397.5318555379 steps=  286 RMS= 0.92671E-03 Markov E=    -401.0225194     t=     4511.8
Qu       2569 E=     -402.1045783806 steps=  387 RMS= 0.93480E-03 Markov E=    -401.0225194     t=     4512.8
Qu       2570 E=     -392.5840444255 steps=  431 RMS= 0.99211E-03 Markov E=    -402.1045784     t=     4514.0
Qu       2571 E=     -394.7737654240 steps=  352 RMS= 0.93308E-03 Markov E=    -402.1045784     t=     4514.9
Qu       2572 E=     -397.6043274416 steps=  390 RMS= 0.75678E-03 Markov E=    -402.1045784     t=     4516.0
Qu       2573 E=     -390.3249973728 steps=  367 RMS= 0.98457E-03 Markov E=    -402.1045784     t=     4516.9
Qu       2574 E=     -402.1045843929 steps=  328 RMS= 0.92169E-03 Markov E=    -402.1045784     t=     4517.7
Qu       2575 E=     -376.2378533803 steps=  693 RMS= 0.56740E-03 Markov E=    -402.1045844     t=     4520.0
Qu       2576 E=     -394.3299345947 steps=  587 RMS= 0.96840E-03 Markov E=    -402.1045844     t=     4521.9
Qu       2577 E=     -398.1374788299 steps=  403 RMS= 0.88266E-03 Markov E=    -402.1045844     t=     4523.0
Qu       2578 E=     -387.2608716572 steps=  296 RMS= 0.88532E-03 Markov E=    -402.1045844     t=     4523.7
Qu       2579 E=     -402.1045784170 steps=  300 RMS= 0.84890E-03 Markov E=    -402.1045844     t=     4524.4
Qu       2580 E=     -402.1045838254 steps=  331 RMS= 0.89554E-03 Markov E=    -402.1045784     t=     4525.3
Qu       2581 E=     -394.3299244986 steps=  352 RMS= 0.85302E-03 Markov E=    -402.1045838     t=     4526.2
Qu       2582 E=     -378.4317531378 steps=  559 RMS= 0.94655E-03 Markov E=    -402.1045838     t=     4528.0
Qu       2583 E=     -402.1045818197 steps=  230 RMS= 0.81201E-03 Markov E=    -402.1045838     t=     4528.5
Qu       2584 E=     -394.3299252547 steps=  362 RMS= 0.92126E-03 Markov E=    -402.1045818     t=     4529.4
Qu       2585 E=     -382.6504021962 steps=  484 RMS= 0.91123E-03 Markov E=    -402.1045818     t=     4530.8
Qu       2586 E=     -393.5140074257 steps=  427 RMS= 0.91158E-03 Markov E=    -402.1045818     t=     4532.0
Qu       2587 E=     -402.1045675825 steps=  295 RMS= 0.91333E-03 Markov E=    -402.1045818     t=     4532.8
Qu       2588 E=     -383.8377279470 steps=  402 RMS= 0.98121E-03 Markov E=    -402.1045676     t=     4533.8
Qu       2589 E=     -385.3900456253 steps=  417 RMS= 0.99552E-03 Markov E=    -402.1045676     t=     4535.0
Qu       2590 E=     -390.3250117540 steps=  291 RMS= 0.86813E-03 Markov E=    -402.1045676     t=     4535.7
Qu       2591 E=     -386.6769776379 steps=  840 RMS= 0.74331E-03 Markov E=    -402.1045676     t=     4538.7
Qu       2592 E=     -378.9964459861 steps=  527 RMS= 0.90733E-03 Markov E=    -402.1045676     t=     4540.4
Qu       2593 E=     -389.2903003911 steps=  312 RMS= 0.78240E-03 Markov E=    -402.1045676     t=     4541.1
Qu       2594 E=     -385.5016435836 steps=  384 RMS= 0.94748E-03 Markov E=    -402.1045676     t=     4542.2
Qu       2595 E=     -368.4577750787 steps=  834 RMS= 0.75490E-03 Markov E=    -402.1045676     t=     4545.0
Qu       2596 E=     -402.1045698118 steps=  289 RMS= 0.74602E-03 Markov E=    -402.1045676     t=     4545.7
Qu       2597 E=     -389.2619613385 steps=  428 RMS= 0.98299E-03 Markov E=    -402.1045698     t=     4546.9
Qu       2598 E=     -389.2057125624 steps=  445 RMS= 0.91054E-03 Markov E=    -402.1045698     t=     4548.1
Qu       2599 E=     -402.1045659479 steps=  311 RMS= 0.98676E-03 Markov E=    -402.1045698     t=     4548.9
Qu       2600 E=     -394.3299348409 steps=  459 RMS= 0.99025E-03 Markov E=    -402.1045659     t=     4550.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu       2601 E=     -402.1045875510 steps=  269 RMS= 0.65284E-03 Markov E=    -402.1045659     t=     4550.9
Qu       2602 E=     -389.2619610653 steps=  499 RMS= 0.62203E-03 Markov E=    -402.1045876     t=     4552.4
Qu       2603 E=     -401.3900720222 steps=  386 RMS= 0.94930E-03 Markov E=    -402.1045876     t=     4553.4
Qu       2604 E=     -383.8377016994 steps=  411 RMS= 0.87463E-03 Markov E=    -402.1045876     t=     4554.6
Qu       2605 E=     -402.1045755866 steps=  260 RMS= 0.82219E-03 Markov E=    -402.1045876     t=     4555.2
Qu       2606 E=     -382.6933532198 steps=  831 RMS= 0.83790E-03 Markov E=    -402.1045756     t=     4558.1
Qu       2607 E=     -391.0848028423 steps=  457 RMS= 0.88152E-03 Markov E=    -402.1045756     t=     4559.4
Qu       2608 E=     -399.5902026060 steps=  286 RMS= 0.96292E-03 Markov E=    -402.1045756     t=     4560.1
Qu       2609 E=     -391.0848153540 steps=  618 RMS= 0.75470E-03 Markov E=    -402.1045756     t=     4562.1
Qu       2610 E=     -388.5483426531 steps=  459 RMS= 0.85984E-03 Markov E=    -402.1045756     t=     4563.4
Qu       2611 E=     -401.3900644634 steps=  392 RMS= 0.92608E-03 Markov E=    -402.1045756     t=     4564.5
Qu       2612 E=     -401.0225125297 steps=  313 RMS= 0.97250E-03 Markov E=    -402.1045756     t=     4565.2
Qu       2613 E=     -397.5318964439 steps=  557 RMS= 0.74489E-03 Markov E=    -401.0225125     t=     4567.0
Qu       2614 E=     -389.6673892301 steps=  492 RMS= 0.73921E-03 Markov E=    -401.0225125     t=     4568.4
Qu       2615 E=     -390.0636891307 steps=  348 RMS= 0.91803E-03 Markov E=    -401.0225125     t=     4569.3
Qu       2616 E=     -401.0225258293 steps=  298 RMS= 0.96863E-03 Markov E=    -401.0225125     t=     4570.1
Qu       2617 E=     -401.0225244830 steps=  349 RMS= 0.91523E-03 Markov E=    -401.0225258     t=     4570.9
Qu       2618 E=     -397.5318973452 steps=  670 RMS= 0.98959E-03 Markov E=    -401.0225245     t=     4573.2
Qu       2619 E=     -401.0225317466 steps=  302 RMS= 0.83333E-03 Markov E=    -401.0225245     t=     4574.0
Qu       2620 E=     -392.6588275992 steps=  388 RMS= 0.99988E-03 Markov E=    -401.0225317     t=     4575.0
Qu       2621 E=     -401.0225184965 steps=  260 RMS= 0.91650E-03 Markov E=    -401.0225317     t=     4575.6
Qu       2622 E=     -393.2730748758 steps=  954 RMS= 0.78822E-03 Markov E=    -401.0225185     t=     4579.1
Qu       2623 E=     -401.0225252726 steps=  313 RMS= 0.96562E-03 Markov E=    -401.0225185     t=     4579.9
Qu       2624 E=     -402.1045702523 steps=  284 RMS= 0.99876E-03 Markov E=    -401.0225253     t=     4580.6
Qu       2625 E=     -400.8132230201 steps=  350 RMS= 0.85651E-03 Markov E=    -402.1045703     t=     4581.5
Qu       2626 E=   148724.9978538372 steps= 4371 RMS= 0.72621E-03 Markov E=    -400.8132230     t=     4600.8
Qu       2627 E=     -388.6895568710 steps=  421 RMS= 0.84182E-03 Markov E=    -400.8132230     t=     4601.9
Qu       2628 E=     -402.1045836735 steps=  276 RMS= 0.95569E-03 Markov E=    -400.8132230     t=     4602.6
Qu       2629 E=     -401.3900423908 steps=  315 RMS= 0.94658E-03 Markov E=    -402.1045837     t=     4603.4
Qu       2630 E=     -402.1045790285 steps=  298 RMS= 0.75734E-03 Markov E=    -402.1045837     t=     4604.1
Qu       2631 E=     -382.6933475325 steps=  857 RMS= 0.99896E-03 Markov E=    -402.1045790     t=     4607.2
Qu       2632 E=     -402.1045836015 steps=  299 RMS= 0.83662E-03 Markov E=    -402.1045790     t=     4607.9
Qu       2633 E=     -401.3900639518 steps=  297 RMS= 0.90960E-03 Markov E=    -402.1045836     t=     4608.6
Qu       2634 E=     -381.6721349517 steps=  694 RMS= 0.90225E-03 Markov E=    -401.3900640     t=     4611.0
Qu       2635 E=     -401.3900698264 steps=  247 RMS= 0.99172E-03 Markov E=    -401.3900640     t=     4611.5
Qu       2636 E=     -389.4872843599 steps=  411 RMS= 0.82692E-03 Markov E=    -401.3900698     t=     4612.7
Qu       2637 E=     -391.2621428729 steps=  624 RMS= 0.69370E-03 Markov E=    -401.3900698     t=     4614.7
Qu       2638 E=     -402.1045844715 steps=  286 RMS= 0.96281E-03 Markov E=    -401.3900698     t=     4615.4
Qu       2639 E=     -394.3299046023 steps=  378 RMS= 0.89557E-03 Markov E=    -402.1045845     t=     4616.4
Qu       2640 E=     -388.8540259630 steps=  378 RMS= 0.89108E-03 Markov E=    -402.1045845     t=     4617.4
Qu       2641 E=     -402.1045726055 steps=  300 RMS= 0.94829E-03 Markov E=    -402.1045845     t=     4618.2
Qu       2642 E=     -400.8132214760 steps=  322 RMS= 0.91565E-03 Markov E=    -402.1045726     t=     4619.0
Qu       2643 E=     -399.1913770986 steps=  443 RMS= 0.89138E-03 Markov E=    -402.1045726     t=     4620.2
Qu       2644 E=     -402.1045690445 steps=  201 RMS= 0.97379E-03 Markov E=    -402.1045726     t=     4620.7
Qu       2645 E=     -395.6471728927 steps=  403 RMS= 0.92278E-03 Markov E=    -402.1045690     t=     4621.8
Qu       2646 E=     -394.1663781784 steps=  307 RMS= 0.90884E-03 Markov E=    -402.1045690     t=     4622.6
Qu       2647 E=     -382.6933731980 steps=  828 RMS= 0.74750E-03 Markov E=    -402.1045690     t=     4625.5
Qu       2648 E=     -391.2621315258 steps=  455 RMS= 0.71547E-03 Markov E=    -402.1045690     t=     4626.8
Qu       2649 E=     -401.3900648087 steps=  312 RMS= 0.94857E-03 Markov E=    -402.1045690     t=     4627.6
Qu       2650 E=     -390.4001246924 steps=  380 RMS= 0.99720E-03 Markov E=    -402.1045690     t=     4628.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2651 E=     -402.1045753320 steps=  251 RMS= 0.94723E-03 Markov E=    -402.1045690     t=     4629.1
Qu       2652 E=     -402.1045617064 steps=  288 RMS= 0.97324E-03 Markov E=    -402.1045753     t=     4629.8
Qu       2653 E=     -402.1045701447 steps=  322 RMS= 0.91500E-03 Markov E=    -402.1045617     t=     4630.6
Qu       2654 E=     -401.0225196685 steps=  323 RMS= 0.90506E-03 Markov E=    -402.1045701     t=     4631.5
Qu       2655 E=     -390.4006012361 steps=  522 RMS= 0.91664E-03 Markov E=    -402.1045701     t=     4633.1
Qu       2656 E=     -400.8132261132 steps=  397 RMS= 0.87313E-03 Markov E=    -402.1045701     t=     4634.1
Qu       2657 E=     -402.1045724681 steps=  299 RMS= 0.98727E-03 Markov E=    -402.1045701     t=     4634.9
Qu       2658 E=     -379.7302953147 steps=  828 RMS= 0.77696E-03 Markov E=    -402.1045725     t=     4637.6
Qu       2659 E=     -391.9592832946 steps=  727 RMS= 0.73982E-03 Markov E=    -402.1045725     t=     4640.2
Qu       2660 E=     -392.9796312355 steps=  437 RMS= 0.91102E-03 Markov E=    -402.1045725     t=     4641.4
Qu       2661 E=     -396.8280442366 steps=  318 RMS= 0.91649E-03 Markov E=    -402.1045725     t=     4642.2
Qu       2662 E=     -398.1374629548 steps=  294 RMS= 0.98033E-03 Markov E=    -402.1045725     t=     4642.9
Qu       2663 E=     -402.1045435030 steps=  321 RMS= 0.89061E-03 Markov E=    -402.1045725     t=     4643.7
Qu       2664 E=     -401.3900532354 steps=  272 RMS= 0.94621E-03 Markov E=    -402.1045435     t=     4644.4
Qu       2665 E=     -377.3105701983 steps=  512 RMS= 0.87163E-03 Markov E=    -401.3900532     t=     4645.9
Qu       2666 E=     -398.1374670408 steps=  326 RMS= 0.93238E-03 Markov E=    -401.3900532     t=     4646.7
Qu       2667 E=     -388.3803215374 steps=  465 RMS= 0.99384E-03 Markov E=    -401.3900532     t=     4648.1
Qu       2668 E=     -381.6808270718 steps=  577 RMS= 0.74662E-03 Markov E=    -401.3900532     t=     4649.9
Qu       2669 E=     -401.3900595928 steps=  331 RMS= 0.96134E-03 Markov E=    -401.3900532     t=     4650.8
Qu       2670 E=     -402.1045843611 steps=  390 RMS= 0.98699E-03 Markov E=    -401.3900596     t=     4651.8
Qu       2671 E=     -401.3900662748 steps=  326 RMS= 0.98752E-03 Markov E=    -402.1045844     t=     4652.7
Qu       2672 E=     -402.1045751342 steps=  268 RMS= 0.88019E-03 Markov E=    -401.3900663     t=     4653.3
Qu       2673 E=     -378.6856072196 steps=  461 RMS= 0.94589E-03 Markov E=    -402.1045751     t=     4654.6
Qu       2674 E=     -375.2068421788 steps=  635 RMS= 0.97794E-03 Markov E=    -402.1045751     t=     4656.7
Qu       2675 E=     -402.1045752160 steps=  253 RMS= 0.78833E-03 Markov E=    -402.1045751     t=     4657.3
Qu       2676 E=     -402.1045790398 steps=  307 RMS= 0.89149E-03 Markov E=    -402.1045752     t=     4658.1
Qu       2677 E=     -377.2877776053 steps=  610 RMS= 0.76946E-03 Markov E=    -402.1045790     t=     4660.0
Qu       2678 E=     -402.1045869006 steps=  340 RMS= 0.70308E-03 Markov E=    -402.1045790     t=     4660.9
Qu       2679 E=     -398.1374584750 steps=  384 RMS= 0.85093E-03 Markov E=    -402.1045869     t=     4661.9
Qu       2680 E=     -390.5625798760 steps=  494 RMS= 0.99138E-03 Markov E=    -402.1045869     t=     4663.4
Qu       2681 E=     -388.1157666671 steps=  581 RMS= 0.97548E-03 Markov E=    -402.1045869     t=     4665.2
Qu       2682 E=     -402.1045856152 steps=  258 RMS= 0.66180E-03 Markov E=    -402.1045869     t=     4665.8
Qu       2683 E=     -402.1045706720 steps=  318 RMS= 0.98495E-03 Markov E=    -402.1045856     t=     4666.6
Qu       2684 E=     -394.7737508956 steps=  418 RMS= 0.99026E-03 Markov E=    -402.1045707     t=     4667.8
Qu       2685 E=     -391.9593002548 steps=  406 RMS= 0.99543E-03 Markov E=    -402.1045707     t=     4668.9
Qu       2686 E=     -400.8132246358 steps=  292 RMS= 0.91584E-03 Markov E=    -402.1045707     t=     4669.6
Qu       2687 E=     -394.7737647314 steps=  422 RMS= 0.89790E-03 Markov E=    -400.8132246     t=     4670.8
Qu       2688 E=     -384.7537457311 steps=  569 RMS= 0.88046E-03 Markov E=    -400.8132246     t=     4672.5
Qu       2689 E=     -400.1409196004 steps=  298 RMS= 0.97938E-03 Markov E=    -400.8132246     t=     4673.3
Qu       2690 E=     -382.3755140378 steps=  431 RMS= 0.91009E-03 Markov E=    -400.1409196     t=     4674.5
Qu       2691 E=     -400.1409065538 steps=  275 RMS= 0.93601E-03 Markov E=    -400.1409196     t=     4675.1
Qu       2692 E=     -387.4727125951 steps=  511 RMS= 0.98717E-03 Markov E=    -400.1409066     t=     4676.6
Qu       2693 E=     -394.3299355522 steps=  552 RMS= 0.96423E-03 Markov E=    -400.1409066     t=     4678.4
Qu       2694 E=     -400.1409525083 steps=  342 RMS= 0.84849E-03 Markov E=    -400.1409066     t=     4679.3
Qu       2695 E=     -400.1409352303 steps=  287 RMS= 0.77496E-03 Markov E=    -400.1409525     t=     4680.0
Qu       2696 E=     -382.6933642328 steps=  763 RMS= 0.87599E-03 Markov E=    -400.1409352     t=     4682.6
Qu       2697 E=     -400.8132271809 steps=  342 RMS= 0.89834E-03 Markov E=    -400.1409352     t=     4683.5
Qu       2698 E=     -385.5550772379 steps=  327 RMS= 0.93553E-03 Markov E=    -400.8132272     t=     4684.3
Qu       2699 E=     -397.6042969588 steps=  303 RMS= 0.95109E-03 Markov E=    -400.8132272     t=     4685.0
Qu       2700 E=     -392.1031777236 steps=  401 RMS= 0.96643E-03 Markov E=    -400.8132272     t=     4686.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       2701 E=     -387.1824270663 steps=  554 RMS= 0.96151E-03 Markov E=    -400.8132272     t=     4687.9
Qu       2702 E=     -393.8024340363 steps=  385 RMS= 0.92971E-03 Markov E=    -400.8132272     t=     4688.9
Qu       2703 E=     -390.3250341018 steps=  342 RMS= 0.75742E-03 Markov E=    -400.8132272     t=     4689.8
Qu       2704 E=     -397.6043202556 steps=  354 RMS= 0.89990E-03 Markov E=    -400.8132272     t=     4690.8
Qu       2705 E=     -380.4336051953 steps=  330 RMS= 0.92811E-03 Markov E=    -400.8132272     t=     4691.6
Qu       2706 E=     -389.0314978599 steps=  405 RMS= 0.90245E-03 Markov E=    -400.8132272     t=     4692.7
Qu       2707 E=     -396.8280368757 steps=  336 RMS= 0.80661E-03 Markov E=    -400.8132272     t=     4693.6
Qu       2708 E=     -400.1409280248 steps=  293 RMS= 0.88103E-03 Markov E=    -400.8132272     t=     4694.3
Qu       2709 E=     -397.6043101561 steps=  361 RMS= 0.99296E-03 Markov E=    -400.8132272     t=     4695.2
Qu       2710 E=     -401.3900745848 steps=  333 RMS= 0.89015E-03 Markov E=    -400.8132272     t=     4696.1
Qu       2711 E=     -388.9448412345 steps=  428 RMS= 0.93287E-03 Markov E=    -401.3900746     t=     4697.3
Qu       2712 E=     -393.5597300678 steps=  429 RMS= 0.96686E-03 Markov E=    -401.3900746     t=     4698.5
Qu       2713 E=     -388.8081477644 steps=  679 RMS= 0.72475E-03 Markov E=    -401.3900746     t=     4700.7
Qu       2714 E=     -390.7798736000 steps=  424 RMS= 0.85817E-03 Markov E=    -401.3900746     t=     4701.9
Qu       2715 E=     -389.2902694992 steps=  332 RMS= 0.79748E-03 Markov E=    -401.3900746     t=     4702.7
Qu       2716 E=     -397.6043329085 steps=  468 RMS= 0.84655E-03 Markov E=    -401.3900746     t=     4704.1
Qu       2717 E=     -379.9855233145 steps=  602 RMS= 0.79126E-03 Markov E=    -401.3900746     t=     4705.9
Qu       2718 E=     -401.3900395765 steps=  288 RMS= 0.98261E-03 Markov E=    -401.3900746     t=     4706.6
Qu       2719 E=     -397.3186956196 steps=  410 RMS= 0.93061E-03 Markov E=    -401.3900396     t=     4707.8
Qu       2720 E=     -401.3900669347 steps=  305 RMS= 0.84348E-03 Markov E=    -401.3900396     t=     4708.5
Qu       2721 E=     -393.5597396025 steps=  350 RMS= 0.98661E-03 Markov E=    -401.3900669     t=     4709.4
Qu       2722 E=     1600.3549738691 steps=  744 RMS= 0.83293E-03 Markov E=    -401.3900669     t=     4712.0
Qu       2723 E=     -401.3900585384 steps=  310 RMS= 0.76433E-03 Markov E=    -401.3900669     t=     4712.7
Qu       2724 E=     -401.3900402808 steps=  273 RMS= 0.91554E-03 Markov E=    -401.3900585     t=     4713.4
Qu       2725 E=     -370.1770117343 steps=  439 RMS= 0.88396E-03 Markov E=    -401.3900403     t=     4714.6
Qu       2726 E=     -380.3756867579 steps=  901 RMS= 0.64336E-03 Markov E=    -401.3900403     t=     4717.6
Qu       2727 E=     -391.0848081858 steps=  487 RMS= 0.87339E-03 Markov E=    -401.3900403     t=     4719.1
Qu       2728 E=     -401.3900584997 steps=  323 RMS= 0.70874E-03 Markov E=    -401.3900403     t=     4719.9
Qu       2729 E=     -375.2960335347 steps=  529 RMS= 0.96224E-03 Markov E=    -401.3900585     t=     4721.4
Qu       2730 E=     -402.1045677171 steps=  291 RMS= 0.92784E-03 Markov E=    -401.3900585     t=     4722.1
Qu       2731 E=     -394.3299382004 steps=  378 RMS= 0.81115E-03 Markov E=    -402.1045677     t=     4723.1
Qu       2732 E=     -384.8918063677 steps=  650 RMS= 0.63659E-03 Markov E=    -402.1045677     t=     4725.2
Qu       2733 E=     -392.2666632947 steps=  728 RMS= 0.78404E-03 Markov E=    -402.1045677     t=     4727.7
Qu       2734 E=     -390.8765302334 steps=  371 RMS= 0.80962E-03 Markov E=    -402.1045677     t=     4728.7
Qu       2735 E=     -389.2469054890 steps=  357 RMS= 0.85312E-03 Markov E=    -402.1045677     t=     4729.6
Qu       2736 E=     -401.3900667587 steps=  333 RMS= 0.90619E-03 Markov E=    -402.1045677     t=     4730.5
Qu       2737 E=     -402.1045830398 steps=  349 RMS= 0.71702E-03 Markov E=    -401.3900668     t=     4731.4
Qu       2738 E=     -389.6892153552 steps=  650 RMS= 0.85018E-03 Markov E=    -402.1045830     t=     4733.6
Qu       2739 E=     -401.3900641752 steps=  294 RMS= 0.87266E-03 Markov E=    -402.1045830     t=     4734.3
Qu       2740 E=     -402.1045678193 steps=  252 RMS= 0.91472E-03 Markov E=    -401.3900642     t=     4734.9
Qu       2741 E=     -384.0492345231 steps=  797 RMS= 0.87886E-03 Markov E=    -402.1045678     t=     4737.8
Qu       2742 E=     -381.1327747405 steps=  480 RMS= 0.99840E-03 Markov E=    -402.1045678     t=     4739.2
Qu       2743 E=     -393.5597455914 steps=  384 RMS= 0.97530E-03 Markov E=    -402.1045678     t=     4740.2
Qu       2744 E=     -380.8278948729 steps=  472 RMS= 0.95136E-03 Markov E=    -402.1045678     t=     4741.6
Qu       2745 E=     -391.9592829448 steps=  549 RMS= 0.99835E-03 Markov E=    -402.1045678     t=     4743.3
Qu       2746 E=     -387.6995331020 steps=  671 RMS= 0.83572E-03 Markov E=    -402.1045678     t=     4745.5
Qu       2747 E=     -398.1374739662 steps=  346 RMS= 0.91785E-03 Markov E=    -402.1045678     t=     4746.4
Qu       2748 E=     -391.9593135626 steps=  742 RMS= 0.78762E-03 Markov E=    -402.1045678     t=     4749.0
Qu       2749 E=     -373.0501913117 steps=  850 RMS= 0.93731E-03 Markov E=    -402.1045678     t=     4751.9
Qu       2750 E=     -401.3900655750 steps=  341 RMS= 0.97158E-03 Markov E=    -402.1045678     t=     4752.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2751 E=     -401.3900441669 steps=  271 RMS= 0.91074E-03 Markov E=    -401.3900656     t=     4753.4
Qu       2752 E=     -401.3900474140 steps=  257 RMS= 0.85073E-03 Markov E=    -401.3900442     t=     4754.0
Qu       2753 E=     -399.1913698503 steps=  401 RMS= 0.88997E-03 Markov E=    -401.3900474     t=     4755.1
Qu       2754 E=     -401.3900632433 steps=  311 RMS= 0.92031E-03 Markov E=    -401.3900474     t=     4755.9
Qu       2755 E=     -401.3900749946 steps=  299 RMS= 0.85408E-03 Markov E=    -401.3900632     t=     4756.6
Qu       2756 E=     -394.3299310961 steps=  350 RMS= 0.74972E-03 Markov E=    -401.3900750     t=     4757.5
Qu       2757 E=     -401.3900520273 steps=  270 RMS= 0.97965E-03 Markov E=    -401.3900750     t=     4758.1
Qu       2758 E=     -401.3900273395 steps=  282 RMS= 0.97407E-03 Markov E=    -401.3900520     t=     4758.8
Qu       2759 E=     -391.9613119317 steps=  392 RMS= 0.99222E-03 Markov E=    -401.3900273     t=     4759.9
Qu       2760 E=     -401.3900563845 steps=  266 RMS= 0.97490E-03 Markov E=    -401.3900273     t=     4760.5
Qu       2761 E=     -394.3299275384 steps=  497 RMS= 0.92379E-03 Markov E=    -401.3900564     t=     4762.0
Qu       2762 E=     -400.8132282103 steps=  428 RMS= 0.86804E-03 Markov E=    -401.3900564     t=     4763.2
Qu       2763 E=     -387.4727177748 steps=  452 RMS= 0.95512E-03 Markov E=    -400.8132282     t=     4764.5
Qu       2764 E=     -400.8132018397 steps=  398 RMS= 0.98777E-03 Markov E=    -400.8132282     t=     4765.5
Qu       2765 E=     -385.5830355013 steps=  673 RMS= 0.96030E-03 Markov E=    -400.8132018     t=     4767.7
Qu       2766 E=     -400.8132293923 steps=  368 RMS= 0.89076E-03 Markov E=    -400.8132018     t=     4768.7
Qu       2767 E=     -382.6933697278 steps=  558 RMS= 0.95730E-03 Markov E=    -400.8132294     t=     4770.4
Qu       2768 E=     -382.6505808737 steps=  475 RMS= 0.87006E-03 Markov E=    -400.8132294     t=     4771.8
Qu       2769 E=     -389.5871244488 steps=  383 RMS= 0.93362E-03 Markov E=    -400.8132294     t=     4772.8
Qu       2770 E=     -401.3900532030 steps=  278 RMS= 0.89946E-03 Markov E=    -400.8132294     t=     4773.5
Qu       2771 E=     -401.3900679924 steps=  263 RMS= 0.88865E-03 Markov E=    -401.3900532     t=     4774.1
Qu       2772 E=     -366.5844865269 steps=  870 RMS= 0.73838E-03 Markov E=    -401.3900680     t=     4777.1
Qu       2773 E=     -384.4815899520 steps=  507 RMS= 0.95900E-03 Markov E=    -401.3900680     t=     4778.6
Qu       2774 E=     -387.0905891792 steps=  516 RMS= 0.96168E-03 Markov E=    -401.3900680     t=     4780.2
Qu       2775 E=     -391.9593114130 steps=  648 RMS= 0.98794E-03 Markov E=    -401.3900680     t=     4782.3
Qu       2776 E=     -402.1045655410 steps=  258 RMS= 0.87077E-03 Markov E=    -401.3900680     t=     4782.9
Qu       2777 E=     -370.8639858310 steps=  686 RMS= 0.83855E-03 Markov E=    -402.1045655     t=     4785.1
Qu       2778 E=     -373.0501355499 steps=  599 RMS= 0.88996E-03 Markov E=    -402.1045655     t=     4786.9
Qu       2779 E=     -384.3259175731 steps=  370 RMS= 0.96923E-03 Markov E=    -402.1045655     t=     4787.9
Qu       2780 E=     -386.1725972454 steps=  693 RMS= 0.95908E-03 Markov E=    -402.1045655     t=     4790.3
Qu       2781 E=     -378.8070418432 steps=  729 RMS= 0.98389E-03 Markov E=    -402.1045655     t=     4792.8
Qu       2782 E=     -374.0422722322 steps=  519 RMS= 0.86616E-03 Markov E=    -402.1045655     t=     4794.3
Qu       2783 E=     -392.3470467627 steps=  369 RMS= 0.98443E-03 Markov E=    -402.1045655     t=     4795.3
Qu       2784 E=     -402.1045720905 steps=  282 RMS= 0.98126E-03 Markov E=    -402.1045655     t=     4795.9
Qu       2785 E=     -401.3900659046 steps=  248 RMS= 0.95724E-03 Markov E=    -402.1045721     t=     4796.5
Qu       2786 E=     -394.3299137625 steps=  380 RMS= 0.85130E-03 Markov E=    -402.1045721     t=     4797.5
Qu       2787 E=     -389.2619617887 steps=  428 RMS= 0.80412E-03 Markov E=    -402.1045721     t=     4798.7
Qu       2788 E=     -384.6794317650 steps=  423 RMS= 0.96398E-03 Markov E=    -402.1045721     t=     4799.8
Qu       2789 E=     -402.1045763505 steps=  312 RMS= 0.95257E-03 Markov E=    -402.1045721     t=     4800.6
Qu       2790 E=     -392.3095663189 steps=  341 RMS= 0.97368E-03 Markov E=    -402.1045764     t=     4801.5
Qu       2791 E=     -398.1374750627 steps=  335 RMS= 0.99298E-03 Markov E=    -402.1045764     t=     4802.3
Qu       2792 E=     -387.6995424265 steps=  842 RMS= 0.73080E-03 Markov E=    -402.1045764     t=     4805.3
Qu       2793 E=     -391.0848119357 steps=  505 RMS= 0.98642E-03 Markov E=    -402.1045764     t=     4806.8
Qu       2794 E=     -402.1045682087 steps=  235 RMS= 0.95546E-03 Markov E=    -402.1045764     t=     4807.3
Qu       2795 E=     -383.1787427336 steps=  520 RMS= 0.97223E-03 Markov E=    -402.1045682     t=     4808.9
Qu       2796 E=     -388.5710956663 steps=  563 RMS= 0.80460E-03 Markov E=    -402.1045682     t=     4810.6
Qu       2797 E=     -401.3900677401 steps=  315 RMS= 0.93396E-03 Markov E=    -402.1045682     t=     4811.4
Qu       2798 E=     -382.8751488154 steps=  324 RMS= 0.97523E-03 Markov E=    -401.3900677     t=     4812.2
Qu       2799 E=     -396.8247745092 steps=  396 RMS= 0.92237E-03 Markov E=    -401.3900677     t=     4813.3
Qu       2800 E=     -396.8247765311 steps=  293 RMS= 0.78451E-03 Markov E=    -396.8247745     t=     4814.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       2801 E=     -393.0036539513 steps=  341 RMS= 0.88554E-03 Markov E=    -396.8247765     t=     4814.9
Qu       2802 E=     -384.4062146727 steps=  445 RMS= 0.89229E-03 Markov E=    -396.8247765     t=     4816.2
Qu       2803 E=     -397.7518662187 steps=  337 RMS= 0.96948E-03 Markov E=    -396.8247765     t=     4817.0
Qu       2804 E=     -380.0863281244 steps=  848 RMS= 0.95614E-03 Markov E=    -397.7518662     t=     4820.0
Qu       2805 E=     -386.1851061237 steps=  812 RMS= 0.83817E-03 Markov E=    -397.7518662     t=     4822.8
Qu       2806 E=     -377.5101514742 steps= 1087 RMS= 0.61429E-03 Markov E=    -397.7518662     t=     4826.9
Qu       2807 E=     -387.7344211480 steps=  408 RMS= 0.94432E-03 Markov E=    -397.7518662     t=     4828.0
Qu       2808 E=     -397.7518957766 steps=  393 RMS= 0.88982E-03 Markov E=    -397.7518662     t=     4829.1
Qu       2809 E=     -385.4033644098 steps=  422 RMS= 0.87217E-03 Markov E=    -397.7518958     t=     4830.2
Qu       2810 E=     -395.6724877047 steps=  364 RMS= 0.99949E-03 Markov E=    -397.7518958     t=     4831.2
Qu       2811 E=     -398.7125945756 steps=  289 RMS= 0.92935E-03 Markov E=    -397.7518958     t=     4831.8
Qu       2812 E=     -378.4182920850 steps=  513 RMS= 0.84725E-03 Markov E=    -398.7125946     t=     4833.4
Qu       2813 E=     -398.6372422504 steps=  261 RMS= 0.94589E-03 Markov E=    -398.7125946     t=     4834.0
Qu       2814 E=     -367.8461426739 steps=  823 RMS= 0.74217E-03 Markov E=    -398.6372423     t=     4836.9
Qu       2815 E=     -397.3387205909 steps=  334 RMS= 0.76218E-03 Markov E=    -398.6372423     t=     4837.8
Qu       2816 E=     -383.2091822911 steps=  599 RMS= 0.95344E-03 Markov E=    -398.6372423     t=     4839.7
Qu       2817 E=     -394.8547714751 steps=  343 RMS= 0.81507E-03 Markov E=    -398.6372423     t=     4840.5
Qu       2818 E=     -399.0755468476 steps=  302 RMS= 0.84627E-03 Markov E=    -398.6372423     t=     4841.3
Qu       2819 E=     -384.5167661602 steps=  658 RMS= 0.98636E-03 Markov E=    -399.0755468     t=     4843.5
Qu       2820 E=     -397.2257595310 steps=  363 RMS= 0.98412E-03 Markov E=    -399.0755468     t=     4844.4
Qu       2821 E=     -389.4577298212 steps=  318 RMS= 0.83242E-03 Markov E=    -399.0755468     t=     4845.2
Qu       2822 E=     -384.2221888267 steps=  846 RMS= 0.64778E-03 Markov E=    -399.0755468     t=     4848.3
Qu       2823 E=     -396.6464040813 steps=  608 RMS= 0.94798E-03 Markov E=    -399.0755468     t=     4850.2
Qu       2824 E=     -386.4498588054 steps=  290 RMS= 0.97875E-03 Markov E=    -399.0755468     t=     4850.9
Qu       2825 E=     -398.3272181429 steps=  374 RMS= 0.92946E-03 Markov E=    -399.0755468     t=     4851.9
Qu       2826 E=     -398.6787261046 steps=  263 RMS= 0.89935E-03 Markov E=    -399.0755468     t=     4852.6
Qu       2827 E=     -399.0755534575 steps=  390 RMS= 0.91632E-03 Markov E=    -398.6787261     t=     4853.6
Qu       2828 E=     -391.4014854520 steps=  346 RMS= 0.83453E-03 Markov E=    -399.0755535     t=     4854.5
Qu       2829 E=     -383.0972002819 steps=  678 RMS= 0.87763E-03 Markov E=    -399.0755535     t=     4856.8
Qu       2830 E=     -391.0973921004 steps=  317 RMS= 0.80924E-03 Markov E=    -399.0755535     t=     4857.6
Qu       2831 E=     -388.0143779248 steps=  503 RMS= 0.63345E-03 Markov E=    -399.0755535     t=     4859.0
Qu       2832 E=     -392.5466040220 steps=  330 RMS= 0.90276E-03 Markov E=    -399.0755535     t=     4859.9
Qu       2833 E=     -393.0307764186 steps=  483 RMS= 0.87380E-03 Markov E=    -399.0755535     t=     4861.3
Qu       2834 E=     -390.1835852877 steps=  384 RMS= 0.91467E-03 Markov E=    -399.0755535     t=     4862.2
Qu       2835 E=     -373.0776551632 steps=  896 RMS= 0.86738E-03 Markov E=    -399.0755535     t=     4865.5
Qu       2836 E=     -397.2257631188 steps=  287 RMS= 0.95783E-03 Markov E=    -399.0755535     t=     4866.2
Qu       2837 E=     -384.8708043655 steps=  562 RMS= 0.97032E-03 Markov E=    -399.0755535     t=     4868.0
Qu       2838 E=     -387.8530454036 steps=  501 RMS= 0.91644E-03 Markov E=    -399.0755535     t=     4869.5
Qu       2839 E=     -398.6787427818 steps=  359 RMS= 0.65357E-03 Markov E=    -399.0755535     t=     4870.4
Qu       2840 E=     -397.1436388989 steps=  319 RMS= 0.95085E-03 Markov E=    -399.0755535     t=     4871.2
Qu       2841 E=     -397.1436411541 steps=  320 RMS= 0.75451E-03 Markov E=    -397.1436389     t=     4871.9
Qu       2842 E=     -390.2895130401 steps=  555 RMS= 0.91775E-03 Markov E=    -397.1436412     t=     4873.7
Qu       2843 E=     -397.1436513674 steps=  597 RMS= 0.88658E-03 Markov E=    -397.1436412     t=     4875.6
Qu       2844 E=     -394.8599744478 steps=  504 RMS= 0.81909E-03 Markov E=    -397.1436514     t=     4877.1
Qu       2845 E=     -396.7264359226 steps=  601 RMS= 0.92524E-03 Markov E=    -397.1436514     t=     4879.0
Qu       2846 E=     -391.1146474375 steps=  396 RMS= 0.99582E-03 Markov E=    -396.7264359     t=     4880.1
Qu       2847 E=     -378.2918179866 steps=  409 RMS= 0.99184E-03 Markov E=    -396.7264359     t=     4881.1
Qu       2848 E=     -396.7264252037 steps=  490 RMS= 0.66544E-03 Markov E=    -396.7264359     t=     4882.5
Qu       2849 E=     -392.8818559257 steps=  450 RMS= 0.97139E-03 Markov E=    -396.7264252     t=     4883.8
Qu       2850 E=     -391.8430247635 steps=  412 RMS= 0.88370E-03 Markov E=    -396.7264252     t=     4885.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       2851 E=     -394.0275950604 steps=  339 RMS= 0.81471E-03 Markov E=    -396.7264252     t=     4885.8
Qu       2852 E=     -396.7264016943 steps=  382 RMS= 0.90012E-03 Markov E=    -396.7264252     t=     4886.8
Qu       2853 E=     -379.7819537790 steps=  756 RMS= 0.99664E-03 Markov E=    -396.7264017     t=     4889.3
Qu       2854 E=     -397.6119108160 steps=  386 RMS= 0.77528E-03 Markov E=    -396.7264017     t=     4890.4
Qu       2855 E=     -394.4885317510 steps=  417 RMS= 0.81430E-03 Markov E=    -397.6119108     t=     4891.5
Qu       2856 E=     -382.5699808375 steps=  779 RMS= 0.92489E-03 Markov E=    -397.6119108     t=     4894.3
Qu       2857 E=     -383.7643123502 steps=  519 RMS= 0.99060E-03 Markov E=    -397.6119108     t=     4895.8
Qu       2858 E=     -378.4388196044 steps=  732 RMS= 0.95955E-03 Markov E=    -397.6119108     t=     4898.3
Qu       2859 E=     -397.6119136566 steps=  482 RMS= 0.88521E-03 Markov E=    -397.6119108     t=     4899.7
Qu       2860 E=     -391.2207286335 steps=  817 RMS= 0.81122E-03 Markov E=    -397.6119137     t=     4902.7
Qu       2861 E=     -397.6118994979 steps=  531 RMS= 0.75787E-03 Markov E=    -397.6119137     t=     4904.3
Qu       2862 E=     -396.7264347396 steps=  436 RMS= 0.95904E-03 Markov E=    -397.6118995     t=     4905.5
Qu       2863 E=     -398.3272041769 steps=  506 RMS= 0.83508E-03 Markov E=    -397.6118995     t=     4907.1
Qu       2864 E=     -398.3272048232 steps=  319 RMS= 0.82771E-03 Markov E=    -398.3272042     t=     4907.9
Qu       2865 E=     -397.0198805343 steps=  317 RMS= 0.94979E-03 Markov E=    -398.3272048     t=     4908.6
Qu       2866 E=     -397.0198249035 steps=  282 RMS= 0.95033E-03 Markov E=    -398.3272048     t=     4909.3
Qu       2867 E=     -386.3977384118 steps=  602 RMS= 0.92060E-03 Markov E=    -397.0198249     t=     4911.2
Qu       2868 E=     -394.9722611969 steps=  324 RMS= 0.99427E-03 Markov E=    -397.0198249     t=     4912.1
Qu       2869 E=     -394.9722315867 steps=  302 RMS= 0.82489E-03 Markov E=    -397.0198249     t=     4912.8
Qu       2870 E=     -386.7070749556 steps=  480 RMS= 0.87285E-03 Markov E=    -397.0198249     t=     4914.2
Qu       2871 E=     -398.3272326675 steps=  305 RMS= 0.85025E-03 Markov E=    -397.0198249     t=     4915.0
Qu       2872 E=     -394.9722871928 steps=  346 RMS= 0.77551E-03 Markov E=    -398.3272327     t=     4915.8
Qu       2873 E=     -388.6792638473 steps=  451 RMS= 0.93533E-03 Markov E=    -394.9722872     t=     4917.1
Qu       2874 E=     -394.9722735481 steps=  283 RMS= 0.86411E-03 Markov E=    -394.9722872     t=     4917.8
Qu       2875 E=     -381.2782456810 steps=  825 RMS= 0.52756E-03 Markov E=    -394.9722735     t=     4920.7
Qu       2876 E=     -394.9722663336 steps=  265 RMS= 0.96295E-03 Markov E=    -394.9722735     t=     4921.3
Qu       2877 E=     -394.9722573579 steps=  334 RMS= 0.99311E-03 Markov E=    -394.9722663     t=     4922.2
Qu       2878 E=     -394.9722659725 steps=  254 RMS= 0.95846E-03 Markov E=    -394.9722574     t=     4922.8
Qu       2879 E=     -391.4736870496 steps=  356 RMS= 0.87042E-03 Markov E=    -394.9722660     t=     4923.7
Qu       2880 E=     -396.6463998888 steps=  314 RMS= 0.91691E-03 Markov E=    -394.9722660     t=     4924.5
Qu       2881 E=     -389.1616715831 steps=  451 RMS= 0.91392E-03 Markov E=    -396.6463999     t=     4925.8
Qu       2882 E=     -389.9712587887 steps=  507 RMS= 0.94169E-03 Markov E=    -396.6463999     t=     4927.3
Qu       2883 E=     -393.8823406238 steps=  298 RMS= 0.94741E-03 Markov E=    -396.6463999     t=     4928.0
Qu       2884 E=     -393.3377201425 steps=  355 RMS= 0.96068E-03 Markov E=    -396.6463999     t=     4929.0
Qu       2885 E=     -391.0909399118 steps=  941 RMS= 0.84391E-03 Markov E=    -396.6463999     t=     4932.5
Qu       2886 E=     -396.6464208624 steps=  470 RMS= 0.92603E-03 Markov E=    -396.6463999     t=     4933.9
Qu       2887 E=     -373.5471047971 steps=  767 RMS= 0.73053E-03 Markov E=    -396.6464209     t=     4936.5
Qu       2888 E=     -396.6464213860 steps=  273 RMS= 0.90035E-03 Markov E=    -396.6464209     t=     4937.1
Qu       2889 E=     -396.6464287539 steps=  698 RMS= 0.81604E-03 Markov E=    -396.6464214     t=     4939.5
Qu       2890 E=     -385.7699841320 steps=  774 RMS= 0.97225E-03 Markov E=    -396.6464288     t=     4942.2
Qu       2891 E=     -380.6906686071 steps=  526 RMS= 0.92708E-03 Markov E=    -385.7699841     t=     4943.7
Qu       2892 E=     -378.2153849397 steps=  501 RMS= 0.80069E-03 Markov E=    -385.7699841     t=     4945.2
Qu       2893 E=     -386.6231908176 steps=  563 RMS= 0.98298E-03 Markov E=    -385.7699841     t=     4946.9
Qu       2894 E=     -384.3298740689 steps=  869 RMS= 0.85779E-03 Markov E=    -386.6231908     t=     4949.9
Qu       2895 E=     -386.6231466598 steps=  419 RMS= 0.91411E-03 Markov E=    -386.6231908     t=     4951.0
Qu       2896 E=     -384.5494333705 steps=  486 RMS= 0.83398E-03 Markov E=    -386.6231467     t=     4952.4
Qu       2897 E=     -384.9322818668 steps=  532 RMS= 0.93131E-03 Markov E=    -386.6231467     t=     4953.9
Qu       2898 E=     -383.2437969328 steps=  792 RMS= 0.80238E-03 Markov E=    -386.6231467     t=     4956.6
Qu       2899 E=     -383.2439873546 steps=  443 RMS= 0.94223E-03 Markov E=    -386.6231467     t=     4957.8
Qu       2900 E=     -386.6232422323 steps=  444 RMS= 0.64670E-03 Markov E=    -386.6231467     t=     4958.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       2901 E=     -387.0216241760 steps=  667 RMS= 0.90557E-03 Markov E=    -386.6232422     t=     4961.2
Qu       2902 E=     -391.4180452163 steps=  452 RMS= 0.92440E-03 Markov E=    -387.0216242     t=     4962.5
Qu       2903 E=     -391.4180590724 steps=  357 RMS= 0.83240E-03 Markov E=    -391.4180452     t=     4963.4
Qu       2904 E=     -391.4180402471 steps=  300 RMS= 0.96592E-03 Markov E=    -391.4180591     t=     4964.1
Qu       2905 E=     -391.4180545609 steps=  326 RMS= 0.83147E-03 Markov E=    -391.4180402     t=     4964.9
Qu       2906 E=     -371.0033631003 steps=  811 RMS= 0.83898E-03 Markov E=    -391.4180546     t=     4967.6
Qu       2907 E=     -391.9439712688 steps=  353 RMS= 0.84748E-03 Markov E=    -391.4180546     t=     4968.5
Qu       2908 E=     -390.2932677152 steps=  447 RMS= 0.94542E-03 Markov E=    -391.9439713     t=     4969.8
Qu       2909 E=     -390.2932677741 steps=  487 RMS= 0.96861E-03 Markov E=    -391.9439713     t=     4971.2
Qu       2910 E=     -391.0379252590 steps=  361 RMS= 0.98844E-03 Markov E=    -391.9439713     t=     4972.2
Qu       2911 E=     -389.9869595265 steps=  435 RMS= 0.76674E-03 Markov E=    -391.0379253     t=     4973.4
Qu       2912 E=     -396.2550144037 steps=  515 RMS= 0.76264E-03 Markov E=    -391.0379253     t=     4974.9
Qu       2913 E=     -376.2555628092 steps=  431 RMS= 0.70832E-03 Markov E=    -396.2550144     t=     4976.2
Qu       2914 E=     -396.2550051022 steps=  329 RMS= 0.98845E-03 Markov E=    -396.2550144     t=     4977.0
Qu       2915 E=     -382.0014081199 steps=  652 RMS= 0.87869E-03 Markov E=    -396.2550051     t=     4979.2
Qu       2916 E=     -381.8208568943 steps=  612 RMS= 0.46626E-03 Markov E=    -396.2550051     t=     4981.1
Qu       2917 E=     -390.4858428518 steps=  418 RMS= 0.84008E-03 Markov E=    -396.2550051     t=     4982.3
Qu       2918 E=     -396.2550007409 steps=  311 RMS= 0.94638E-03 Markov E=    -396.2550051     t=     4983.0
Qu       2919 E=     -391.6739729842 steps=  391 RMS= 0.96780E-03 Markov E=    -396.2550007     t=     4984.0
Qu       2920 E=     -396.2550129507 steps=  343 RMS= 0.54446E-03 Markov E=    -396.2550007     t=     4984.9
Qu       2921 E=     -395.6622802225 steps=  409 RMS= 0.82949E-03 Markov E=    -396.2550130     t=     4986.0
Qu       2922 E=     -389.7906397650 steps=  389 RMS= 0.91818E-03 Markov E=    -396.2550130     t=     4987.1
Qu       2923 E=     -381.4123506994 steps=  436 RMS= 0.91861E-03 Markov E=    -396.2550130     t=     4988.3
Qu       2924 E=     -396.1819026262 steps=  303 RMS= 0.92231E-03 Markov E=    -396.2550130     t=     4989.0
Qu       2925 E=     -391.6882690039 steps=  407 RMS= 0.98624E-03 Markov E=    -396.1819026     t=     4990.1
Qu       2926 E=     -395.6622793918 steps=  359 RMS= 0.94397E-03 Markov E=    -396.1819026     t=     4991.1
Qu       2927 E=     -396.7193318344 steps=  496 RMS= 0.93750E-03 Markov E=    -395.6622794     t=     4992.5
Qu       2928 E=     -387.1907844214 steps=  689 RMS= 0.77486E-03 Markov E=    -396.7193318     t=     4994.9
Qu       2929 E=     -379.0649627068 steps=  526 RMS= 0.97189E-03 Markov E=    -396.7193318     t=     4996.5
Qu       2930 E=     -396.7193275205 steps=  325 RMS= 0.89343E-03 Markov E=    -396.7193318     t=     4997.3
Qu       2931 E=     -392.4865517610 steps=  358 RMS= 0.95701E-03 Markov E=    -396.7193275     t=     4998.2
Qu       2932 E=     -397.0198466768 steps=  396 RMS= 0.94552E-03 Markov E=    -396.7193275     t=     4999.3
Qu       2933 E=     -375.2214921803 steps=  477 RMS= 0.89797E-03 Markov E=    -397.0198467     t=     5000.6
Qu       2934 E=     -386.5146277789 steps=  444 RMS= 0.91898E-03 Markov E=    -397.0198467     t=     5001.9
Qu       2935 E=     -383.6378718559 steps=  718 RMS= 0.50121E-03 Markov E=    -397.0198467     t=     5004.3
Qu       2936 E=     -393.0307726654 steps=  715 RMS= 0.89913E-03 Markov E=    -397.0198467     t=     5006.8
Qu       2937 E=     -391.4737035086 steps=  487 RMS= 0.93975E-03 Markov E=    -397.0198467     t=     5008.2
Qu       2938 E=     -395.7920935400 steps=  568 RMS= 0.95348E-03 Markov E=    -397.0198467     t=     5010.0
Qu       2939 E=     -388.5131891204 steps=  406 RMS= 0.92224E-03 Markov E=    -397.0198467     t=     5011.1
Qu       2940 E=     -393.0306849786 steps=  449 RMS= 0.73753E-03 Markov E=    -397.0198467     t=     5012.4
Qu       2941 E=     -397.0198352426 steps=  330 RMS= 0.90868E-03 Markov E=    -397.0198467     t=     5013.2
Qu       2942 E=     -390.0510573515 steps=  424 RMS= 0.87822E-03 Markov E=    -397.0198352     t=     5014.4
Qu       2943 E=     -395.7920824272 steps=  400 RMS= 0.97936E-03 Markov E=    -397.0198352     t=     5015.5
Qu       2944 E=     -393.4143115118 steps=  347 RMS= 0.90870E-03 Markov E=    -395.7920824     t=     5016.4
Qu       2945 E=     -376.6504276559 steps=  554 RMS= 0.87471E-03 Markov E=    -393.4143115     t=     5018.1
Qu       2946 E=     -387.8570585037 steps=  470 RMS= 0.80344E-03 Markov E=    -393.4143115     t=     5019.4
Qu       2947 E=     -385.4248013333 steps=  661 RMS= 0.68340E-03 Markov E=    -393.4143115     t=     5021.6
Qu       2948 E=     -393.8824032830 steps=  365 RMS= 0.83673E-03 Markov E=    -393.4143115     t=     5022.6
Qu       2949 E=     -396.2371560393 steps=  411 RMS= 0.95485E-03 Markov E=    -393.8824033     t=     5023.7
Qu       2950 E=     -397.4953510195 steps=  360 RMS= 0.98775E-03 Markov E=    -396.2371560     t=     5024.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu       2951 E=     -385.6575799730 steps=  737 RMS= 0.76927E-03 Markov E=    -397.4953510     t=     5027.2
Qu       2952 E=     -387.9017918404 steps=  497 RMS= 0.85516E-03 Markov E=    -397.4953510     t=     5028.7
Qu       2953 E=     -396.4399493722 steps=  351 RMS= 0.95330E-03 Markov E=    -397.4953510     t=     5029.6
Qu       2954 E=     -386.8407736163 steps=  493 RMS= 0.85797E-03 Markov E=    -397.4953510     t=     5031.0
Qu       2955 E=     -396.6464338966 steps=  910 RMS= 0.76388E-03 Markov E=    -397.4953510     t=     5034.3
Qu       2956 E=     -385.2697209298 steps=  416 RMS= 0.80258E-03 Markov E=    -397.4953510     t=     5035.5
Qu       2957 E=     -384.4062161854 steps=  460 RMS= 0.82002E-03 Markov E=    -397.4953510     t=     5036.8
Qu       2958 E=     -396.4399717435 steps=  400 RMS= 0.92270E-03 Markov E=    -397.4953510     t=     5037.9
Qu       2959 E=     -383.1025053922 steps=  419 RMS= 0.85605E-03 Markov E=    -397.4953510     t=     5039.0
Qu       2960 E=     -396.6464264908 steps=  339 RMS= 0.87260E-03 Markov E=    -397.4953510     t=     5039.9
Qu       2961 E=     -396.6464298240 steps=  414 RMS= 0.96171E-03 Markov E=    -396.6464265     t=     5041.0
Qu       2962 E=     -395.7921048320 steps=  427 RMS= 0.95465E-03 Markov E=    -396.6464298     t=     5042.2
Qu       2963 E=     -396.6464274475 steps=  515 RMS= 0.88120E-03 Markov E=    -396.6464298     t=     5043.8
Qu       2964 E=     -396.6464302176 steps=  403 RMS= 0.81497E-03 Markov E=    -396.6464274     t=     5044.9
Qu       2965 E=     -393.8823657931 steps=  342 RMS= 0.98328E-03 Markov E=    -396.6464302     t=     5045.8
Qu       2966 E=     -393.8823846783 steps=  418 RMS= 0.96317E-03 Markov E=    -393.8823658     t=     5046.9
Qu       2967 E=     -384.6563352035 steps=  532 RMS= 0.72587E-03 Markov E=    -393.8823847     t=     5048.6
Qu       2968 E=     -377.4695638465 steps=  691 RMS= 0.80872E-03 Markov E=    -393.8823847     t=     5050.8
Qu       2969 E=     -393.8823881835 steps=  300 RMS= 0.82657E-03 Markov E=    -393.8823847     t=     5051.5
Qu       2970 E=     -392.6052751324 steps=  394 RMS= 0.96479E-03 Markov E=    -393.8823882     t=     5052.6
Qu       2971 E=     -384.9197771560 steps=  433 RMS= 0.85131E-03 Markov E=    -393.8823882     t=     5053.8
Qu       2972 E=     -394.9960954275 steps=  465 RMS= 0.87869E-03 Markov E=    -393.8823882     t=     5055.2
Qu       2973 E=     -384.1158487692 steps=  815 RMS= 0.90573E-03 Markov E=    -394.9960954     t=     5058.1
Qu       2974 E=     -396.7192979291 steps=  319 RMS= 0.92033E-03 Markov E=    -394.9960954     t=     5058.8
Qu       2975 E=     -392.4865248731 steps=  335 RMS= 0.99588E-03 Markov E=    -396.7192979     t=     5059.7
Qu       2976 E=     -384.7759694570 steps=  594 RMS= 0.84253E-03 Markov E=    -396.7192979     t=     5061.6
Qu       2977 E=     -382.5951280335 steps=  531 RMS= 0.96011E-03 Markov E=    -396.7192979     t=     5063.2
Qu       2978 E=     -393.2511675814 steps=  330 RMS= 0.84601E-03 Markov E=    -396.7192979     t=     5064.1
Qu       2979 E=     -385.4805471215 steps=  530 RMS= 0.94489E-03 Markov E=    -396.7192979     t=     5065.7
Qu       2980 E=     -383.3027566762 steps=  562 RMS= 0.98469E-03 Markov E=    -396.7192979     t=     5067.4
Qu       2981 E=     -378.5231047827 steps=  580 RMS= 0.81034E-03 Markov E=    -396.7192979     t=     5069.2
Qu       2982 E=     -379.8731171292 steps= 1179 RMS= 0.92824E-03 Markov E=    -396.7192979     t=     5073.6
Qu       2983 E=     -392.4865509632 steps=  318 RMS= 0.75961E-03 Markov E=    -396.7192979     t=     5074.4
Qu       2984 E=     -397.1132646222 steps=  354 RMS= 0.98192E-03 Markov E=    -396.7192979     t=     5075.3
Qu       2985 E=     -397.1132670394 steps=  467 RMS= 0.82091E-03 Markov E=    -397.1132646     t=     5076.6
Qu       2986 E=     -392.9736211367 steps=  721 RMS= 0.95324E-03 Markov E=    -397.1132670     t=     5079.1
Qu       2987 E=     -382.4721399323 steps=  463 RMS= 0.92435E-03 Markov E=    -397.1132670     t=     5080.5
Qu       2988 E=     -383.8977889301 steps=  643 RMS= 0.91477E-03 Markov E=    -397.1132670     t=     5082.6
Qu       2989 E=     -396.7193268614 steps=  342 RMS= 0.88882E-03 Markov E=    -397.1132670     t=     5083.5
Qu       2990 E=     -395.3066518020 steps=  329 RMS= 0.83057E-03 Markov E=    -397.1132670     t=     5084.3
Qu       2991 E=     -393.6712032998 steps=  391 RMS= 0.99554E-03 Markov E=    -397.1132670     t=     5085.3
Qu       2992 E=     -378.8638571022 steps=  405 RMS= 0.89925E-03 Markov E=    -397.1132670     t=     5086.4
Qu       2993 E=     -392.3040090920 steps=  559 RMS= 0.79395E-03 Markov E=    -397.1132670     t=     5088.2
Qu       2994 E=     -393.2511616304 steps=  333 RMS= 0.80398E-03 Markov E=    -397.1132670     t=     5089.1
Qu       2995 E=     -391.2597793958 steps=  425 RMS= 0.94771E-03 Markov E=    -397.1132670     t=     5090.3
Qu       2996 E=     -394.9960681362 steps=  421 RMS= 0.81999E-03 Markov E=    -397.1132670     t=     5091.4
Qu       2997 E=     -393.2511698029 steps=  537 RMS= 0.81362E-03 Markov E=    -397.1132670     t=     5093.2
Qu       2998 E=     -385.4349464086 steps=  678 RMS= 0.88465E-03 Markov E=    -397.1132670     t=     5095.4
Qu       2999 E=     -392.4865363311 steps=  369 RMS= 0.99726E-03 Markov E=    -397.1132670     t=     5096.4
Qu       3000 E=     -388.5693969267 steps=  388 RMS= 0.84450E-03 Markov E=    -397.1132670     t=     5097.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       3001 E=     -396.2432226278 steps=  473 RMS= 0.78628E-03 Markov E=    -397.1132670     t=     5098.9
Qu       3002 E=     -395.7921016282 steps=  611 RMS= 0.84445E-03 Markov E=    -396.2432226     t=     5100.9
Qu       3003 E=     -379.2858084867 steps=  677 RMS= 0.99744E-03 Markov E=    -395.7921016     t=     5103.1
Qu       3004 E=     -393.4143455369 steps=  390 RMS= 0.93768E-03 Markov E=    -395.7921016     t=     5104.1
Qu       3005 E=     -393.8824090743 steps=  403 RMS= 0.88120E-03 Markov E=    -395.7921016     t=     5105.2
Qu       3006 E=     -395.7920980030 steps=  346 RMS= 0.93874E-03 Markov E=    -395.7921016     t=     5106.1
Qu       3007 E=     -386.2424686968 steps=  490 RMS= 0.88527E-03 Markov E=    -395.7920980     t=     5107.6
Qu       3008 E=     -393.4143540675 steps=  354 RMS= 0.76982E-03 Markov E=    -395.7920980     t=     5108.5
Qu       3009 E=     -385.4387982264 steps=  650 RMS= 0.65712E-03 Markov E=    -395.7920980     t=     5110.6
Qu       3010 E=     -395.7920848276 steps=  382 RMS= 0.99683E-03 Markov E=    -395.7920980     t=     5111.7
Qu       3011 E=     -389.4192632202 steps=  475 RMS= 0.73189E-03 Markov E=    -395.7920848     t=     5113.0
Qu       3012 E=     -388.9741164539 steps=  559 RMS= 0.94016E-03 Markov E=    -395.7920848     t=     5114.7
Qu       3013 E=     -396.6464189411 steps=  355 RMS= 0.68565E-03 Markov E=    -395.7920848     t=     5115.6
Qu       3014 E=     -380.2550929792 steps=  527 RMS= 0.68364E-03 Markov E=    -396.6464189     t=     5117.3
Qu       3015 E=     -393.8824033418 steps=  505 RMS= 0.98200E-03 Markov E=    -396.6464189     t=     5118.8
Qu       3016 E=     -397.2257534008 steps=  322 RMS= 0.68642E-03 Markov E=    -396.6464189     t=     5119.6
Qu       3017 E=     -397.2257697828 steps=  320 RMS= 0.87518E-03 Markov E=    -397.2257534     t=     5120.4
Qu       3018 E=     -395.7920989364 steps=  436 RMS= 0.96761E-03 Markov E=    -397.2257698     t=     5121.6
Qu       3019 E=     -390.1835836699 steps=  544 RMS= 0.93893E-03 Markov E=    -397.2257698     t=     5123.3
Qu       3020 E=     -375.4220235277 steps=  769 RMS= 0.97789E-03 Markov E=    -397.2257698     t=     5125.9
Qu       3021 E=     -397.2257673665 steps=  292 RMS= 0.83715E-03 Markov E=    -397.2257698     t=     5126.6
Qu       3022 E=     -396.1681062762 steps=  328 RMS= 0.92241E-03 Markov E=    -397.2257674     t=     5127.5
Qu       3023 E=     -388.4484773967 steps=  617 RMS= 0.76858E-03 Markov E=    -397.2257674     t=     5129.5
Qu       3024 E=     -383.0026129800 steps=  661 RMS= 0.81471E-03 Markov E=    -397.2257674     t=     5131.7
Qu       3025 E=     -396.1680984607 steps=  371 RMS= 0.99957E-03 Markov E=    -397.2257674     t=     5132.6
Qu       3026 E=     -379.3073353202 steps=  522 RMS= 0.89488E-03 Markov E=    -396.1680985     t=     5134.2
Qu       3027 E=     -386.4864748377 steps=  555 RMS= 0.96164E-03 Markov E=    -396.1680985     t=     5135.9
Qu       3028 E=     -393.4143397328 steps=  370 RMS= 0.81959E-03 Markov E=    -396.1680985     t=     5136.9
Qu       3029 E=     -388.5132450491 steps=  448 RMS= 0.86849E-03 Markov E=    -396.1680985     t=     5138.2
Qu       3030 E=     -393.4143323865 steps=  384 RMS= 0.97937E-03 Markov E=    -396.1680985     t=     5139.2
Qu       3031 E=     -396.1681023387 steps=  281 RMS= 0.84603E-03 Markov E=    -396.1680985     t=     5139.9
Qu       3032 E=     -397.2257709690 steps=  285 RMS= 0.75772E-03 Markov E=    -396.1681023     t=     5140.6
Qu       3033 E=     -384.6268098697 steps=  452 RMS= 0.96497E-03 Markov E=    -397.2257710     t=     5141.8
Qu       3034 E=     -387.5568796590 steps=  448 RMS= 0.90623E-03 Markov E=    -397.2257710     t=     5143.1
Qu       3035 E=     2106.7728421096 steps=  432 RMS= 0.85766E-03 Markov E=    -397.2257710     t=     5144.4
Qu       3036 E=     -389.6354551752 steps=  387 RMS= 0.81677E-03 Markov E=    -397.2257710     t=     5145.4
Qu       3037 E=     -388.3864582321 steps=  373 RMS= 0.98906E-03 Markov E=    -397.2257710     t=     5146.4
Qu       3038 E=     -383.0026131547 steps=  617 RMS= 0.89264E-03 Markov E=    -397.2257710     t=     5148.4
Qu       3039 E=     -388.2800456459 steps=  474 RMS= 0.90652E-03 Markov E=    -397.2257710     t=     5149.7
Qu       3040 E=     -396.6464338020 steps=  481 RMS= 0.69314E-03 Markov E=    -397.2257710     t=     5151.2
Qu       3041 E=     -393.8824055750 steps=  349 RMS= 0.73796E-03 Markov E=    -396.6464338     t=     5152.1
Qu       3042 E=     -385.0213548170 steps=  436 RMS= 0.68672E-03 Markov E=    -396.6464338     t=     5153.3
Qu       3043 E=     -393.8823860532 steps=  362 RMS= 0.99464E-03 Markov E=    -396.6464338     t=     5154.2
Qu       3044 E=     -382.9083906108 steps=  472 RMS= 0.91212E-03 Markov E=    -396.6464338     t=     5155.6
Qu       3045 E=     -385.0928749737 steps=  708 RMS= 0.70374E-03 Markov E=    -396.6464338     t=     5158.0
Qu       3046 E=     -384.1010984640 steps=  481 RMS= 0.83801E-03 Markov E=    -396.6464338     t=     5159.4
Qu       3047 E=     -396.6464289678 steps=  399 RMS= 0.76855E-03 Markov E=    -396.6464338     t=     5160.5
Qu       3048 E=     -396.6464247273 steps=  355 RMS= 0.92510E-03 Markov E=    -396.6464290     t=     5161.4
Qu       3049 E=     -395.7921025589 steps=  415 RMS= 0.75938E-03 Markov E=    -396.6464247     t=     5162.5
Qu       3050 E=     -382.7190707682 steps=  541 RMS= 0.90693E-03 Markov E=    -396.6464247     t=     5164.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu       3051 E=     -396.6464293919 steps=  366 RMS= 0.91198E-03 Markov E=    -396.6464247     t=     5165.2
Qu       3052 E=     -393.8823867622 steps=  352 RMS= 0.89792E-03 Markov E=    -396.6464294     t=     5166.1
Qu       3053 E=     -393.8823856184 steps=  279 RMS= 0.99316E-03 Markov E=    -396.6464294     t=     5166.8
Qu       3054 E=     -396.6464298935 steps=  429 RMS= 0.90596E-03 Markov E=    -396.6464294     t=     5168.0
Qu       3055 E=     -396.6464326292 steps=  473 RMS= 0.96048E-03 Markov E=    -396.6464299     t=     5169.4
Qu       3056 E=     -396.6464355222 steps=  482 RMS= 0.97731E-03 Markov E=    -396.6464326     t=     5170.8
Qu       3057 E=     -396.1681168612 steps=  313 RMS= 0.67603E-03 Markov E=    -396.6464355     t=     5171.6
Qu       3058 E=     -397.9422637105 steps=  320 RMS= 0.92244E-03 Markov E=    -396.1681169     t=     5172.4
Qu       3059 E=     -397.6879861863 steps=  317 RMS= 0.88852E-03 Markov E=    -397.9422637     t=     5173.2
Qu       3060 E=     -387.9041609301 steps=  481 RMS= 0.97291E-03 Markov E=    -397.6879862     t=     5174.6
Qu       3061 E=     -395.7921076989 steps=  603 RMS= 0.68049E-03 Markov E=    -397.6879862     t=     5176.5
Qu       3062 E=     -393.4143269566 steps=  400 RMS= 0.90841E-03 Markov E=    -397.6879862     t=     5177.6
Qu       3063 E=     -396.1681103139 steps=  370 RMS= 0.85115E-03 Markov E=    -397.6879862     t=     5178.5
Qu       3064 E=     -393.7180289024 steps=  429 RMS= 0.94786E-03 Markov E=    -397.6879862     t=     5179.7
Qu       3065 E=     -372.1301336369 steps=  533 RMS= 0.94832E-03 Markov E=    -393.7180289     t=     5181.4
Qu       3066 E=     -384.8109547514 steps=  555 RMS= 0.92317E-03 Markov E=    -393.7180289     t=     5183.1
Qu       3067 E=     -387.4833763695 steps=  367 RMS= 0.73459E-03 Markov E=    -393.7180289     t=     5184.1
Qu       3068 E=     -379.5911459826 steps=  476 RMS= 0.89162E-03 Markov E=    -393.7180289     t=     5185.4
Qu       3069 E=     -383.2821841715 steps=  871 RMS= 0.99169E-03 Markov E=    -393.7180289     t=     5188.6
Qu       3070 E=     -392.6210045022 steps=  357 RMS= 0.87039E-03 Markov E=    -393.7180289     t=     5189.5
Qu       3071 E=     -392.6210203475 steps=  321 RMS= 0.96278E-03 Markov E=    -392.6210045     t=     5190.3
Qu       3072 E=     -379.5594769919 steps=  443 RMS= 0.97965E-03 Markov E=    -392.6210203     t=     5191.6
Qu       3073 E=     -392.6210168112 steps=  315 RMS= 0.77698E-03 Markov E=    -392.6210203     t=     5192.3
Qu       3074 E=     -385.5306226363 steps=  370 RMS= 0.99529E-03 Markov E=    -392.6210168     t=     5193.3
Qu       3075 E=     -389.2174791308 steps=  402 RMS= 0.85670E-03 Markov E=    -392.6210168     t=     5194.4
Qu       3076 E=     -392.6210204862 steps=  310 RMS= 0.77463E-03 Markov E=    -392.6210168     t=     5195.1
Qu       3077 E=     -392.6210321056 steps=  412 RMS= 0.72624E-03 Markov E=    -392.6210205     t=     5196.2
Qu       3078 E=     -387.1437579428 steps=  506 RMS= 0.69281E-03 Markov E=    -392.6210321     t=     5197.7
Qu       3079 E=     -392.6210105546 steps=  325 RMS= 0.86516E-03 Markov E=    -392.6210321     t=     5198.5
Qu       3080 E=     -392.3123993360 steps=  527 RMS= 0.84796E-03 Markov E=    -392.6210106     t=     5200.1
Qu       3081 E=     -392.7264078200 steps=  546 RMS= 0.83758E-03 Markov E=    -392.6210106     t=     5201.8
Qu       3082 E=     -392.7263989870 steps=  349 RMS= 0.89963E-03 Markov E=    -392.7264078     t=     5202.7
Qu       3083 E=     -385.3718715781 steps=  341 RMS= 0.97616E-03 Markov E=    -392.7263990     t=     5203.5
Qu       3084 E=     -378.4469856625 steps=  415 RMS= 0.92187E-03 Markov E=    -392.7263990     t=     5204.6
Qu       3085 E=     -392.7263928187 steps=  349 RMS= 0.94492E-03 Markov E=    -392.7263990     t=     5205.5
Qu       3086 E=     -387.4033039347 steps=  423 RMS= 0.87299E-03 Markov E=    -392.7263928     t=     5206.7
Qu       3087 E=     -392.7263691078 steps=  341 RMS= 0.96764E-03 Markov E=    -392.7263928     t=     5207.5
Qu       3088 E=     -388.5195042120 steps=  344 RMS= 0.98464E-03 Markov E=    -392.7263691     t=     5208.4
Qu       3089 E=     -392.7263972078 steps=  341 RMS= 0.97219E-03 Markov E=    -392.7263691     t=     5209.3
Qu       3090 E=     -392.7263987042 steps=  399 RMS= 0.89915E-03 Markov E=    -392.7263972     t=     5210.4
Qu       3091 E=     -393.3044662834 steps=  613 RMS= 0.95359E-03 Markov E=    -392.7263987     t=     5212.4
Qu       3092 E=     -393.3044208205 steps=  412 RMS= 0.94253E-03 Markov E=    -393.3044663     t=     5213.5
Qu       3093 E=     -389.0678018980 steps=  459 RMS= 0.96098E-03 Markov E=    -393.3044208     t=     5214.8
Qu       3094 E=     -374.9461988166 steps=  503 RMS= 0.85004E-03 Markov E=    -393.3044208     t=     5216.4
Qu       3095 E=     -393.3044631332 steps=  347 RMS= 0.99890E-03 Markov E=    -393.3044208     t=     5217.3
Qu       3096 E=     -393.3044549502 steps=  314 RMS= 0.97393E-03 Markov E=    -393.3044631     t=     5218.1
Qu       3097 E=     -393.3044644251 steps=  278 RMS= 0.88236E-03 Markov E=    -393.3044550     t=     5218.7
Qu       3098 E=     -392.8233162979 steps=  426 RMS= 0.92835E-03 Markov E=    -393.3044644     t=     5219.9
Qu       3099 E=     -393.3044733611 steps=  502 RMS= 0.86971E-03 Markov E=    -393.3044644     t=     5221.4
Qu       3100 E=     -393.3044493945 steps=  421 RMS= 0.96620E-03 Markov E=    -393.3044734     t=     5222.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu       3101 E=     -390.2683578201 steps=  454 RMS= 0.71114E-03 Markov E=    -393.3044494     t=     5223.9
Qu       3102 E=     -393.3044562434 steps=  336 RMS= 0.95434E-03 Markov E=    -393.3044494     t=     5224.8
Qu       3103 E=     -386.0623854482 steps=  403 RMS= 0.87425E-03 Markov E=    -393.3044562     t=     5225.9
Qu       3104 E=     -388.6342581094 steps=  513 RMS= 0.86729E-03 Markov E=    -393.3044562     t=     5227.4
Qu       3105 E=     -392.7137978149 steps=  313 RMS= 0.84663E-03 Markov E=    -393.3044562     t=     5228.2
Qu       3106 E=     -392.7138148854 steps=  490 RMS= 0.82547E-03 Markov E=    -392.7137978     t=     5229.6
Qu       3107 E=     -393.3044710781 steps=  381 RMS= 0.98416E-03 Markov E=    -392.7138149     t=     5230.7
Qu       3108 E=     -392.7138095008 steps=  366 RMS= 0.88527E-03 Markov E=    -393.3044711     t=     5231.6
Qu       3109 E=     -380.1822676823 steps= 1179 RMS= 0.88367E-03 Markov E=    -393.3044711     t=     5236.2
Qu       3110 E=     -393.3044110541 steps=  274 RMS= 0.98942E-03 Markov E=    -393.3044711     t=     5236.8
Qu       3111 E=     -386.7798219097 steps=  600 RMS= 0.96670E-03 Markov E=    -393.3044111     t=     5238.8
Qu       3112 E=     -376.0117008340 steps=  459 RMS= 0.83097E-03 Markov E=    -393.3044111     t=     5240.1
Qu       3113 E=     -393.3044667919 steps=  307 RMS= 0.82343E-03 Markov E=    -393.3044111     t=     5240.9
Qu       3114 E=     -393.4575145696 steps=  417 RMS= 0.99989E-03 Markov E=    -393.3044668     t=     5242.1
Qu       3115 E=     -384.9225004513 steps=  586 RMS= 0.78297E-03 Markov E=    -393.4575146     t=     5243.9
Qu       3116 E=     -388.1141052845 steps=  427 RMS= 0.95452E-03 Markov E=    -393.4575146     t=     5245.2
Qu       3117 E=     -392.8233265359 steps=  442 RMS= 0.92301E-03 Markov E=    -393.4575146     t=     5246.4
Qu       3118 E=     -381.8593910399 steps=  465 RMS= 0.96786E-03 Markov E=    -392.8233265     t=     5247.8
Qu       3119 E=     -392.1591737391 steps=  314 RMS= 0.85935E-03 Markov E=    -392.8233265     t=     5248.6
Qu       3120 E=     -392.8233265958 steps=  394 RMS= 0.81163E-03 Markov E=    -392.8233265     t=     5249.6
Qu       3121 E=     -384.7860699800 steps=  658 RMS= 0.88252E-03 Markov E=    -392.8233266     t=     5251.8
Qu       3122 E=     -392.1591459651 steps=  358 RMS= 0.99980E-03 Markov E=    -392.8233266     t=     5252.8
Qu       3123 E=     -386.2298039636 steps=  526 RMS= 0.99975E-03 Markov E=    -392.1591460     t=     5254.4
Qu       3124 E=     -392.8233291732 steps=  586 RMS= 0.84399E-03 Markov E=    -392.1591460     t=     5256.3
Qu       3125 E=     -392.8233241047 steps=  435 RMS= 0.99107E-03 Markov E=    -392.8233292     t=     5257.5
Qu       3126 E=     -385.8593994073 steps=  461 RMS= 0.94949E-03 Markov E=    -392.8233241     t=     5258.9
Qu       3127 E=     -393.7915038285 steps=  323 RMS= 0.97526E-03 Markov E=    -392.8233241     t=     5259.7
Qu       3128 E=     -392.8141288918 steps=  620 RMS= 0.99568E-03 Markov E=    -393.7915038     t=     5261.8
Qu       3129 E=     -392.8141215326 steps=  371 RMS= 0.97120E-03 Markov E=    -392.8141289     t=     5262.7
Qu       3130 E=     -392.8141254375 steps=  390 RMS= 0.76212E-03 Markov E=    -392.8141215     t=     5263.8
Qu       3131 E=     -392.8141226343 steps=  294 RMS= 0.98603E-03 Markov E=    -392.8141254     t=     5264.5
Qu       3132 E=     -392.8141197751 steps=  360 RMS= 0.94504E-03 Markov E=    -392.8141226     t=     5265.4
Qu       3133 E=     -385.7985307615 steps=  424 RMS= 0.99762E-03 Markov E=    -392.8141198     t=     5266.6
Qu       3134 E=     -392.8141228043 steps=  330 RMS= 0.92114E-03 Markov E=    -392.8141198     t=     5267.4
Qu       3135 E=     -392.8141196004 steps=  410 RMS= 0.95444E-03 Markov E=    -392.8141228     t=     5268.5
Qu       3136 E=     -392.8141151441 steps=  324 RMS= 0.79095E-03 Markov E=    -392.8141196     t=     5269.3
Qu       3137 E=     -392.8141059947 steps=  351 RMS= 0.99509E-03 Markov E=    -392.8141151     t=     5270.2
Qu       3138 E=     -392.8141045725 steps=  327 RMS= 0.78096E-03 Markov E=    -392.8141060     t=     5271.1
Qu       3139 E=     -392.8141125409 steps=  379 RMS= 0.96428E-03 Markov E=    -392.8141046     t=     5272.1
Qu       3140 E=     -392.8141246673 steps=  502 RMS= 0.84890E-03 Markov E=    -392.8141125     t=     5273.6
Qu       3141 E=     -393.7915121442 steps=  346 RMS= 0.79857E-03 Markov E=    -392.8141247     t=     5274.5
Qu       3142 E=     -393.7915174829 steps=  361 RMS= 0.85920E-03 Markov E=    -393.7915121     t=     5275.4
Qu       3143 E=     -393.7915134547 steps=  336 RMS= 0.94954E-03 Markov E=    -393.7915175     t=     5276.3
Qu       3144 E=     -376.4999045271 steps=  689 RMS= 0.95817E-03 Markov E=    -393.7915135     t=     5278.6
Qu       3145 E=     -392.1591785560 steps=  347 RMS= 0.66606E-03 Markov E=    -393.7915135     t=     5279.5
Qu       3146 E=     -393.7915111362 steps=  344 RMS= 0.98894E-03 Markov E=    -393.7915135     t=     5280.4
Qu       3147 E=     -392.1591934097 steps=  420 RMS= 0.79899E-03 Markov E=    -393.7915111     t=     5281.5
Qu       3148 E=     -393.7915177238 steps=  326 RMS= 0.78419E-03 Markov E=    -393.7915111     t=     5282.3
Qu       3149 E=     -392.8141216039 steps=  515 RMS= 0.80330E-03 Markov E=    -393.7915177     t=     5283.9
Qu       3150 E=     -392.8141158709 steps=  317 RMS= 0.99045E-03 Markov E=    -393.7915177     t=     5284.7
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu       3151 E=     -381.9685178408 steps=  542 RMS= 0.94690E-03 Markov E=    -393.7915177     t=     5286.3
Qu       3152 E=     -393.7915245374 steps=  376 RMS= 0.83697E-03 Markov E=    -393.7915177     t=     5287.3
Qu       3153 E=     -393.7914999412 steps=  307 RMS= 0.93740E-03 Markov E=    -393.7915245     t=     5288.1
Qu       3154 E=     -392.8141147967 steps=  348 RMS= 0.95021E-03 Markov E=    -393.7914999     t=     5289.0
Qu       3155 E=     -392.8141302850 steps=  509 RMS= 0.90360E-03 Markov E=    -392.8141148     t=     5290.5
Qu       3156 E=     -392.8141169502 steps=  444 RMS= 0.91046E-03 Markov E=    -392.8141303     t=     5291.8
Qu       3157 E=     -393.4575101977 steps=  368 RMS= 0.90486E-03 Markov E=    -392.8141170     t=     5292.7
Qu       3158 E=     -384.7861497598 steps=  654 RMS= 0.55547E-03 Markov E=    -393.4575102     t=     5294.9
Qu       3159 E=     -393.4575133877 steps=  434 RMS= 0.97204E-03 Markov E=    -393.4575102     t=     5296.1
Qu       3160 E=     -374.5054193745 steps=  657 RMS= 0.98392E-03 Markov E=    -393.4575134     t=     5298.2
Qu       3161 E=     -393.7915264354 steps=  625 RMS= 0.83865E-03 Markov E=    -393.4575134     t=     5300.2
Qu       3162 E=     -393.7915271982 steps=  372 RMS= 0.79910E-03 Markov E=    -393.7915264     t=     5301.2
Qu       3163 E=     -392.8141018990 steps=  334 RMS= 0.92853E-03 Markov E=    -393.7915272     t=     5302.0
Qu       3164 E=     -384.8295947998 steps=  628 RMS= 0.83019E-03 Markov E=    -393.7915272     t=     5304.1
Qu       3165 E=     -393.7915197304 steps=  383 RMS= 0.89712E-03 Markov E=    -393.7915272     t=     5305.1
Qu       3166 E=     -390.7212606812 steps=  400 RMS= 0.71789E-03 Markov E=    -393.7915197     t=     5306.2
Qu       3167 E=     -387.4780985723 steps=  340 RMS= 0.84456E-03 Markov E=    -390.7212607     t=     5307.1
Qu       3168 E=     -390.6284620259 steps=  342 RMS= 0.98724E-03 Markov E=    -390.7212607     t=     5307.9
Qu       3169 E=     -381.7701146251 steps=  555 RMS= 0.98954E-03 Markov E=    -390.6284620     t=     5309.6
Qu       3170 E=     -390.6284836514 steps=  422 RMS= 0.96802E-03 Markov E=    -390.6284620     t=     5310.8
Qu       3171 E=     -380.0120236553 steps=  712 RMS= 0.83234E-03 Markov E=    -390.6284837     t=     5313.2
Qu       3172 E=     -390.6284743691 steps=  347 RMS= 0.83802E-03 Markov E=    -390.6284837     t=     5314.0
Qu       3173 E=     -375.4460453743 steps= 1042 RMS= 0.46941E-03 Markov E=    -390.6284744     t=     5317.7
Qu       3174 E=     -392.0127526974 steps=  357 RMS= 0.92670E-03 Markov E=    -390.6284744     t=     5318.6
Qu       3175 E=     -392.0127350048 steps=  307 RMS= 0.96680E-03 Markov E=    -392.0127527     t=     5319.4
Qu       3176 E=     -392.0127547846 steps=  358 RMS= 0.97186E-03 Markov E=    -392.0127350     t=     5320.3
Qu       3177 E=     -392.0127522758 steps=  325 RMS= 0.80332E-03 Markov E=    -392.0127548     t=     5321.1
Qu       3178 E=     -387.9616170101 steps=  441 RMS= 0.87313E-03 Markov E=    -392.0127523     t=     5322.3
Qu       3179 E=     -392.0127628044 steps=  305 RMS= 0.82954E-03 Markov E=    -392.0127523     t=     5323.1
Qu       3180 E=     -390.6284778521 steps=  516 RMS= 0.79397E-03 Markov E=    -392.0127628     t=     5324.6
Qu       3181 E=     -392.0127623642 steps=  397 RMS= 0.77074E-03 Markov E=    -392.0127628     t=     5325.7
Qu       3182 E=     -392.0127556222 steps=  324 RMS= 0.98853E-03 Markov E=    -392.0127624     t=     5326.5
Qu       3183 E=     -392.0127347729 steps=  310 RMS= 0.85555E-03 Markov E=    -392.0127556     t=     5327.3
Qu       3184 E=     -392.0127599290 steps=  440 RMS= 0.95348E-03 Markov E=    -392.0127348     t=     5328.5
Qu       3185 E=     -379.4791398740 steps=  808 RMS= 0.81544E-03 Markov E=    -392.0127599     t=     5331.4
Qu       3186 E=     -390.6284626894 steps=  348 RMS= 0.88096E-03 Markov E=    -392.0127599     t=     5332.3
Qu       3187 E=     -390.5529636066 steps=  418 RMS= 0.95705E-03 Markov E=    -390.6284627     t=     5333.5
Qu       3188 E=     -386.5528626543 steps=  493 RMS= 0.68268E-03 Markov E=    -390.6284627     t=     5334.9
Qu       3189 E=     -381.7700315765 steps=  631 RMS= 0.79780E-03 Markov E=    -390.6284627     t=     5337.0
Qu       3190 E=     -390.6284545157 steps=  338 RMS= 0.94060E-03 Markov E=    -390.6284627     t=     5337.8
Qu       3191 E=     -390.6284841588 steps=  350 RMS= 0.79369E-03 Markov E=    -390.6284545     t=     5338.7
Qu       3192 E=     -390.6284911733 steps=  364 RMS= 0.52738E-03 Markov E=    -390.6284842     t=     5339.7
Qu       3193 E=     2078.0403368199 steps=  494 RMS= 0.96300E-03 Markov E=    -390.6284912     t=     5341.2
Qu       3194 E=     -392.0127559040 steps=  470 RMS= 0.80240E-03 Markov E=    -390.6284912     t=     5342.5
Qu       3195 E=     -392.0127424895 steps=  327 RMS= 0.99232E-03 Markov E=    -392.0127559     t=     5343.3
Qu       3196 E=     -383.5345293967 steps=  640 RMS= 0.97841E-03 Markov E=    -392.0127425     t=     5345.5
Qu       3197 E=     -390.6284837410 steps=  625 RMS= 0.97264E-03 Markov E=    -392.0127425     t=     5347.5
Qu       3198 E=     -392.0127316481 steps=  381 RMS= 0.96869E-03 Markov E=    -392.0127425     t=     5348.5
Qu       3199 E=     -391.0602979415 steps=  742 RMS= 0.78936E-03 Markov E=    -392.0127316     t=     5351.0
Qu       3200 E=     -390.7212279145 steps=  365 RMS= 0.89111E-03 Markov E=    -392.0127316     t=     5352.0
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu       3201 E=     -393.7915278896 steps=  739 RMS= 0.79105E-03 Markov E=    -390.7212279     t=     5354.6
Qu       3202 E=     -392.1591682382 steps=  366 RMS= 0.93236E-03 Markov E=    -393.7915279     t=     5355.5
Qu       3203 E=     -393.7915161626 steps=  377 RMS= 0.91574E-03 Markov E=    -393.7915279     t=     5356.5
Qu       3204 E=     -392.8232861023 steps=  379 RMS= 0.97652E-03 Markov E=    -393.7915162     t=     5357.5
Qu       3205 E=     -392.8233011850 steps=  381 RMS= 0.90515E-03 Markov E=    -392.8232861     t=     5358.5
Qu       3206 E=     -393.7915258566 steps=  635 RMS= 0.84847E-03 Markov E=    -392.8233012     t=     5360.6
Qu       3207 E=     -393.7915250285 steps=  376 RMS= 0.82959E-03 Markov E=    -393.7915259     t=     5361.6
Qu       3208 E=     -393.7915104239 steps=  306 RMS= 0.91084E-03 Markov E=    -393.7915250     t=     5362.4
Qu       3209 E=     -393.7915206688 steps=  433 RMS= 0.75270E-03 Markov E=    -393.7915104     t=     5363.6
Qu       3210 E=     -393.7915012453 steps=  324 RMS= 0.96552E-03 Markov E=    -393.7915207     t=     5364.4
Qu       3211 E=     -393.7915094813 steps=  436 RMS= 0.98617E-03 Markov E=    -393.7915012     t=     5365.6
Qu       3212 E=     -393.7915223584 steps=  483 RMS= 0.85199E-03 Markov E=    -393.7915095     t=     5367.0
Qu       3213 E=     -392.7995353028 steps=  764 RMS= 0.97970E-03 Markov E=    -393.7915224     t=     5369.7
Qu       3214 E=     -392.7995340254 steps=  376 RMS= 0.90715E-03 Markov E=    -392.7995353     t=     5370.7
Qu       3215 E=     -392.7995522981 steps=  511 RMS= 0.97193E-03 Markov E=    -392.7995340     t=     5372.3
Qu       3216 E=     -382.2586210252 steps= 1211 RMS= 0.92250E-03 Markov E=    -392.7995523     t=     5377.0
Qu       3217 E=     -392.7995463220 steps=  686 RMS= 0.75720E-03 Markov E=    -392.7995523     t=     5379.3
Qu       3218 E=     -392.7995178490 steps=  450 RMS= 0.93897E-03 Markov E=    -392.7995463     t=     5380.6
Qu       3219 E=     -389.9437850629 steps=  628 RMS= 0.84185E-03 Markov E=    -392.7995178     t=     5382.7
Qu       3220 E=     -387.9712696958 steps=  690 RMS= 0.95175E-03 Markov E=    -392.7995178     t=     5385.0
Qu       3221 E=     -392.7995036927 steps=  373 RMS= 0.98519E-03 Markov E=    -392.7995178     t=     5386.0
Qu       3222 E=     -392.7995384864 steps=  419 RMS= 0.91835E-03 Markov E=    -392.7995037     t=     5387.1
Qu       3223 E=     -391.2399179381 steps=  587 RMS= 0.74313E-03 Markov E=    -392.7995385     t=     5389.0
Qu       3224 E=     -392.6879420930 steps=  667 RMS= 0.84331E-03 Markov E=    -392.7995385     t=     5391.2
Qu       3225 E=     -391.3052708765 steps=  373 RMS= 0.96432E-03 Markov E=    -392.6879421     t=     5392.2
Qu       3226 E=     -392.6879154289 steps=  395 RMS= 0.86153E-03 Markov E=    -392.6879421     t=     5393.3
Qu       3227 E=     -384.7860178443 steps=  647 RMS= 0.97568E-03 Markov E=    -392.6879154     t=     5395.4
Qu       3228 E=     -391.3052740479 steps=  610 RMS= 0.87962E-03 Markov E=    -392.6879154     t=     5397.4
Qu       3229 E=     -392.1718663492 steps=  492 RMS= 0.95046E-03 Markov E=    -392.6879154     t=     5398.8
Qu       3230 E=     -389.0781688795 steps=  529 RMS= 0.91196E-03 Markov E=    -392.1718663     t=     5400.5
Qu       3231 E=     -385.8252784344 steps=  429 RMS= 0.96624E-03 Markov E=    -392.1718663     t=     5401.6
Qu       3232 E=     -392.2637289294 steps=  369 RMS= 0.86230E-03 Markov E=    -392.1718663     t=     5402.6
Qu       3233 E=     -393.0031500315 steps=  549 RMS= 0.97690E-03 Markov E=    -392.2637289     t=     5404.3
Qu       3234 E=     -391.6628419812 steps=  451 RMS= 0.78764E-03 Markov E=    -393.0031500     t=     5405.6
Qu       3235 E=     -383.2685475732 steps=  437 RMS= 0.82293E-03 Markov E=    -391.6628420     t=     5406.9
Qu       3236 E=     -392.8233116863 steps=  405 RMS= 0.94458E-03 Markov E=    -391.6628420     t=     5408.0
Qu       3237 E=     -391.1299530276 steps=  526 RMS= 0.96382E-03 Markov E=    -392.8233117     t=     5409.6
Qu       3238 E=     -387.6835688270 steps=  787 RMS= 0.49152E-03 Markov E=    -391.1299530     t=     5412.4
Qu       3239 E=     -391.1299351898 steps=  370 RMS= 0.79136E-03 Markov E=    -391.1299530     t=     5413.3
Qu       3240 E=     -386.3034994677 steps=  434 RMS= 0.99756E-03 Markov E=    -391.1299352     t=     5414.6
Qu       3241 E=     -390.1397808062 steps=  620 RMS= 0.97453E-03 Markov E=    -391.1299352     t=     5416.6
Qu       3242 E=     -391.1299454446 steps=  385 RMS= 0.90607E-03 Markov E=    -391.1299352     t=     5417.6
Qu       3243 E=     -391.1298991618 steps=  359 RMS= 0.91892E-03 Markov E=    -391.1299454     t=     5418.5
Qu       3244 E=     -391.1299332348 steps=  456 RMS= 0.98929E-03 Markov E=    -391.1298992     t=     5419.7
Qu       3245 E=     -390.3399037969 steps=  487 RMS= 0.88791E-03 Markov E=    -391.1299332     t=     5421.2
Qu       3246 E=     -390.3398842205 steps=  406 RMS= 0.91885E-03 Markov E=    -390.3399038     t=     5422.3
Qu       3247 E=     -391.7789641741 steps=  333 RMS= 0.89314E-03 Markov E=    -390.3398842     t=     5423.1
Qu       3248 E=     -391.7789804953 steps=  518 RMS= 0.91933E-03 Markov E=    -391.7789642     t=     5424.7
Qu       3249 E=     -374.9974150092 steps=  680 RMS= 0.85134E-03 Markov E=    -391.7789805     t=     5426.8
Qu       3250 E=     -391.3985876507 steps=  383 RMS= 0.77696E-03 Markov E=    -391.7789805     t=     5427.8
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu       3251 E=     -391.7789761430 steps=  582 RMS= 0.96162E-03 Markov E=    -391.3985877     t=     5429.7
Qu       3252 E=     -391.7789661803 steps=  530 RMS= 0.97919E-03 Markov E=    -391.7789761     t=     5431.3
Qu       3253 E=     -388.5305722374 steps=  498 RMS= 0.97001E-03 Markov E=    -391.7789662     t=     5432.8
Qu       3254 E=     -391.7789775561 steps=  337 RMS= 0.96118E-03 Markov E=    -391.7789662     t=     5433.7
Qu       3255 E=     -391.7789539521 steps=  432 RMS= 0.99276E-03 Markov E=    -391.7789776     t=     5434.8
Qu       3256 E=     -391.7789370324 steps=  413 RMS= 0.93252E-03 Markov E=    -391.7789540     t=     5436.0
Qu       3257 E=     -386.8255662598 steps=  606 RMS= 0.68785E-03 Markov E=    -391.7789370     t=     5437.9
Qu       3258 E=     -391.7789576237 steps=  348 RMS= 0.98509E-03 Markov E=    -391.7789370     t=     5438.8
Qu       3259 E=     -389.6797455913 steps=  436 RMS= 0.91671E-03 Markov E=    -391.7789576     t=     5440.0
Qu       3260 E=     -378.4408829023 steps=  690 RMS= 0.96405E-03 Markov E=    -389.6797456     t=     5442.2
Qu       3261 E=     -389.6797532021 steps=  657 RMS= 0.91014E-03 Markov E=    -389.6797456     t=     5444.3
Qu       3262 E=     -389.6797619641 steps=  905 RMS= 0.89281E-03 Markov E=    -389.6797532     t=     5447.4
Qu       3263 E=     -387.1705886045 steps=  432 RMS= 0.84794E-03 Markov E=    -389.6797620     t=     5448.6
Qu       3264 E=     -389.6797279187 steps=  465 RMS= 0.69701E-03 Markov E=    -389.6797620     t=     5450.0
Qu       3265 E=     -383.4567413533 steps=  405 RMS= 0.81266E-03 Markov E=    -389.6797279     t=     5451.0
Qu       3266 E=     -389.6797381580 steps=  353 RMS= 0.93079E-03 Markov E=    -389.6797279     t=     5451.9
Qu       3267 E=     -389.6797473564 steps=  469 RMS= 0.89226E-03 Markov E=    -389.6797382     t=     5453.3
Qu       3268 E=     -389.1131145745 steps=  413 RMS= 0.84969E-03 Markov E=    -389.6797474     t=     5454.4
Qu       3269 E=     -384.1702791469 steps=  601 RMS= 0.78795E-03 Markov E=    -389.1131146     t=     5456.3
Qu       3270 E=     -389.6797369153 steps=  475 RMS= 0.84344E-03 Markov E=    -389.1131146     t=     5457.6
Qu       3271 E=     -389.4861104239 steps=  470 RMS= 0.87416E-03 Markov E=    -389.6797369     t=     5459.0
Qu       3272 E=     -389.4861091451 steps=  455 RMS= 0.99949E-03 Markov E=    -389.4861104     t=     5460.2
Qu       3273 E=     -389.4861061172 steps=  570 RMS= 0.93990E-03 Markov E=    -389.4861091     t=     5462.0
Qu       3274 E=     -388.8033209054 steps=  407 RMS= 0.61904E-03 Markov E=    -389.4861061     t=     5463.1
Qu       3275 E=     -387.1705844417 steps=  670 RMS= 0.88526E-03 Markov E=    -388.8033209     t=     5465.2
Qu       3276 E=     -390.0519411324 steps=  446 RMS= 0.79782E-03 Markov E=    -388.8033209     t=     5466.5
Qu       3277 E=     -388.9177058106 steps=  667 RMS= 0.89189E-03 Markov E=    -390.0519411     t=     5468.7
Qu       3278 E=     -386.4216181931 steps=  484 RMS= 0.92413E-03 Markov E=    -388.9177058     t=     5470.1
Qu       3279 E=     -384.1801850271 steps=  374 RMS= 0.96975E-03 Markov E=    -386.4216182     t=     5471.0
Qu       3280 E=     -386.4215806035 steps=  463 RMS= 0.95496E-03 Markov E=    -386.4216182     t=     5472.3
Qu       3281 E=     -384.7377938120 steps=  455 RMS= 0.84159E-03 Markov E=    -386.4215806     t=     5473.6
Qu       3282 E=     -384.7377778957 steps=  635 RMS= 0.86895E-03 Markov E=    -384.7377938     t=     5475.6
Qu       3283 E=     -369.9567499349 steps=  706 RMS= 0.84282E-03 Markov E=    -384.7377779     t=     5477.8
Qu       3284 E=     -386.4216219163 steps=  455 RMS= 0.84391E-03 Markov E=    -384.7377779     t=     5479.1
Qu       3285 E=     -383.3709493487 steps=  734 RMS= 0.88229E-03 Markov E=    -386.4216219     t=     5481.5
Qu       3286 E=     -386.4216164661 steps=  533 RMS= 0.96722E-03 Markov E=    -386.4216219     t=     5483.1
Qu       3287 E=     -386.4216162548 steps=  362 RMS= 0.94390E-03 Markov E=    -386.4216165     t=     5484.0
Qu       3288 E=     -386.4215956790 steps=  408 RMS= 0.99936E-03 Markov E=    -386.4216163     t=     5485.1
Qu       3289 E=     -386.0636558222 steps=  656 RMS= 0.61811E-03 Markov E=    -386.4215957     t=     5487.2
Qu       3290 E=     -386.0636429204 steps=  397 RMS= 0.87611E-03 Markov E=    -386.0636558     t=     5488.3
Qu       3291 E=     -387.0222738144 steps=  588 RMS= 0.91396E-03 Markov E=    -386.0636429     t=     5490.1
Qu       3292 E=     -386.6359207946 steps=  460 RMS= 0.96055E-03 Markov E=    -387.0222738     t=     5491.4
Qu       3293 E=     -385.2479452375 steps=  483 RMS= 0.84615E-03 Markov E=    -386.6359208     t=     5492.8
Qu       3294 E=     -381.8419355986 steps=  413 RMS= 0.90099E-03 Markov E=    -386.6359208     t=     5493.9
Qu       3295 E=     -386.5010111964 steps=  419 RMS= 0.93501E-03 Markov E=    -381.8419356     t=     5495.0
Qu       3296 E=     -387.9017201210 steps=  383 RMS= 0.80507E-03 Markov E=    -386.5010112     t=     5496.0
Qu       3297 E=     -387.9017379297 steps=  389 RMS= 0.86430E-03 Markov E=    -387.9017201     t=     5497.0
Qu       3298 E=     -387.9017316750 steps=  497 RMS= 0.81402E-03 Markov E=    -387.9017379     t=     5498.5
Qu       3299 E=     -379.1121742157 steps=  669 RMS= 0.76329E-03 Markov E=    -387.9017317     t=     5500.6
Qu       3300 E=     -387.9017346211 steps=  386 RMS= 0.89908E-03 Markov E=    -387.9017317     t=     5501.6
Acceptance ratio for previous     50 steps=  0.7600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu       3301 E=     -387.9017420969 steps=  505 RMS= 0.89904E-03 Markov E=    -387.9017346     t=     5503.1
Qu       3302 E=     -387.9017026993 steps=  465 RMS= 0.97109E-03 Markov E=    -387.9017421     t=     5504.4
Qu       3303 E=     -387.9017437054 steps=  485 RMS= 0.93081E-03 Markov E=    -387.9017027     t=     5505.8
Qu       3304 E=     -387.9017382875 steps=  454 RMS= 0.98534E-03 Markov E=    -387.9017437     t=     5507.0
Qu       3305 E=     -387.9016747940 steps=  686 RMS= 0.96260E-03 Markov E=    -387.9017383     t=     5509.3
Qu       3306 E=     -374.1984208950 steps=  595 RMS= 0.99589E-03 Markov E=    -387.9016748     t=     5511.2
Qu       3307 E=     -370.8462904434 steps=  466 RMS= 0.83099E-03 Markov E=    -387.9016748     t=     5512.5
Qu       3308 E=     -387.9017509719 steps=  658 RMS= 0.73862E-03 Markov E=    -387.9016748     t=     5514.7
Qu       3309 E=     -387.9017450845 steps=  517 RMS= 0.79002E-03 Markov E=    -387.9017510     t=     5516.2
Qu       3310 E=     -387.9017414175 steps=  555 RMS= 0.99031E-03 Markov E=    -387.9017451     t=     5517.9
Qu       3311 E=     -386.8606573855 steps=  796 RMS= 0.98722E-03 Markov E=    -387.9017414     t=     5520.6
Qu       3312 E=     2110.7184775201 steps=  763 RMS= 0.96065E-03 Markov E=    -387.9017414     t=     5523.2
Qu       3313 E=     -387.2377735921 steps=  702 RMS= 0.79370E-03 Markov E=    -387.9017414     t=     5525.6
Qu       3314 E=     -387.3846773917 steps=  499 RMS= 0.98825E-03 Markov E=    -387.9017414     t=     5527.1
Qu       3315 E=     -388.7716998388 steps=  448 RMS= 0.89673E-03 Markov E=    -387.3846774     t=     5528.3
Qu       3316 E=     -387.3846748188 steps=  431 RMS= 0.77405E-03 Markov E=    -388.7716998     t=     5529.5
Qu       3317 E=     -378.1149753423 steps=  652 RMS= 0.97672E-03 Markov E=    -388.7716998     t=     5531.6
Qu       3318 E=     -388.7717037233 steps=  517 RMS= 0.91253E-03 Markov E=    -388.7716998     t=     5533.2
Qu       3319 E=     -388.7717092789 steps=  459 RMS= 0.91123E-03 Markov E=    -388.7717037     t=     5534.4
Qu       3320 E=     -388.7717065020 steps=  667 RMS= 0.90078E-03 Markov E=    -388.7717093     t=     5536.6
Qu       3321 E=     -388.4336777531 steps=  456 RMS= 0.91554E-03 Markov E=    -388.7717065     t=     5537.9
Qu       3322 E=     -388.1618823691 steps=  643 RMS= 0.83690E-03 Markov E=    -388.4336778     t=     5540.1
Qu       3323 E=     -381.0047197780 steps= 1048 RMS= 0.99575E-03 Markov E=    -388.1618824     t=     5543.9
Qu       3324 E=     -388.1618498340 steps=  406 RMS= 0.93872E-03 Markov E=    -388.1618824     t=     5545.0
Qu       3325 E=     -386.3033016111 steps=  685 RMS= 0.82251E-03 Markov E=    -388.1618498     t=     5547.3
Qu       3326 E=     -389.8208431595 steps=  397 RMS= 0.99681E-03 Markov E=    -388.1618498     t=     5548.4
Qu       3327 E=     -385.8295901568 steps=  424 RMS= 0.84823E-03 Markov E=    -389.8208432     t=     5549.6
Qu       3328 E=     -389.8208491039 steps=  349 RMS= 0.99300E-03 Markov E=    -389.8208432     t=     5550.5
Qu       3329 E=     -389.8208723823 steps=  582 RMS= 0.95276E-03 Markov E=    -389.8208491     t=     5552.3
Qu       3330 E=     -388.7525402440 steps=  398 RMS= 0.84664E-03 Markov E=    -389.8208724     t=     5553.4
Qu       3331 E=     -389.8208363923 steps=  453 RMS= 0.94477E-03 Markov E=    -389.8208724     t=     5554.7
Qu       3332 E=     -389.8208027557 steps=  651 RMS= 0.87224E-03 Markov E=    -389.8208364     t=     5556.9
Qu       3333 E=     -389.8208743932 steps=  471 RMS= 0.86203E-03 Markov E=    -389.8208028     t=     5558.2
Qu       3334 E=     -384.5418705883 steps=  501 RMS= 0.92434E-03 Markov E=    -389.8208744     t=     5559.7
Qu       3335 E=     -389.8208507074 steps=  418 RMS= 0.91898E-03 Markov E=    -389.8208744     t=     5560.8
Qu       3336 E=     -389.8208349802 steps=  507 RMS= 0.75589E-03 Markov E=    -389.8208507     t=     5562.3
Qu       3337 E=     -389.8208577986 steps=  384 RMS= 0.88472E-03 Markov E=    -389.8208350     t=     5563.4
Qu       3338 E=     -386.0281168620 steps=  613 RMS= 0.72385E-03 Markov E=    -389.8208578     t=     5565.3
Qu       3339 E=     -389.8208120809 steps=  407 RMS= 0.85889E-03 Markov E=    -389.8208578     t=     5566.4
Qu       3340 E=     -385.1693172600 steps=  469 RMS= 0.83378E-03 Markov E=    -389.8208121     t=     5567.7
Qu       3341 E=     -384.5419799493 steps=  626 RMS= 0.78047E-03 Markov E=    -389.8208121     t=     5569.7
Qu       3342 E=     -389.8208186007 steps=  383 RMS= 0.98930E-03 Markov E=    -389.8208121     t=     5570.7
Qu       3343 E=     -389.8208630921 steps=  564 RMS= 0.83879E-03 Markov E=    -389.8208186     t=     5572.5
Qu       3344 E=     -389.8208141785 steps=  311 RMS= 0.73525E-03 Markov E=    -389.8208631     t=     5573.3
Qu       3345 E=     -389.8208851983 steps=  492 RMS= 0.60372E-03 Markov E=    -389.8208142     t=     5574.7
Qu       3346 E=     -387.4946177275 steps=  522 RMS= 0.90814E-03 Markov E=    -389.8208852     t=     5576.3
Qu       3347 E=     -384.5359710757 steps=  459 RMS= 0.89603E-03 Markov E=    -389.8208852     t=     5577.6
Qu       3348 E=     -376.2713172199 steps=  534 RMS= 0.97897E-03 Markov E=    -389.8208852     t=     5579.2
Qu       3349 E=     -389.8208686295 steps=  483 RMS= 0.91602E-03 Markov E=    -389.8208852     t=     5580.7
Qu       3350 E=     -389.8208508354 steps=  351 RMS= 0.92447E-03 Markov E=    -389.8208686     t=     5581.6
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu       3351 E=     -389.8208389057 steps=  346 RMS= 0.83234E-03 Markov E=    -389.8208508     t=     5582.4
Qu       3352 E=     -389.8208687874 steps=  646 RMS= 0.87467E-03 Markov E=    -389.8208389     t=     5584.6
Qu       3353 E=     -386.8368806668 steps=  699 RMS= 0.98996E-03 Markov E=    -389.8208688     t=     5586.9
Qu       3354 E=     -385.1870038351 steps=  467 RMS= 0.81719E-03 Markov E=    -386.8368807     t=     5588.3
Qu       3355 E=     -383.6296931977 steps=  812 RMS= 0.88806E-03 Markov E=    -385.1870038     t=     5591.1
Qu       3356 E=     -387.4946040401 steps=  924 RMS= 0.94206E-03 Markov E=    -385.1870038     t=     5594.4
Qu       3357 E=     -387.4946577369 steps=  396 RMS= 0.93761E-03 Markov E=    -387.4946040     t=     5595.5
Qu       3358 E=     -388.5644190049 steps=  532 RMS= 0.94884E-03 Markov E=    -387.4946577     t=     5597.1
Qu       3359 E=     -388.5644297010 steps=  508 RMS= 0.93520E-03 Markov E=    -388.5644190     t=     5598.6
Qu       3360 E=     -386.9161297701 steps=  978 RMS= 0.80639E-03 Markov E=    -388.5644297     t=     5602.1
Qu       3361 E=     -389.8208274167 steps=  836 RMS= 0.95577E-03 Markov E=    -386.9161298     t=     5605.1
Qu       3362 E=     -389.8208235218 steps=  601 RMS= 0.96051E-03 Markov E=    -389.8208274     t=     5607.0
Qu       3363 E=     2989.3818957312 steps=  605 RMS= 0.78157E-03 Markov E=    -389.8208235     t=     5608.9
Qu       3364 E=     -386.1647549509 steps=  415 RMS= 0.88669E-03 Markov E=    -389.8208235     t=     5610.1
Qu       3365 E=     -371.1668192548 steps=  788 RMS= 0.89034E-03 Markov E=    -389.8208235     t=     5612.8
Qu       3366 E=     -389.8208704835 steps=  431 RMS= 0.83688E-03 Markov E=    -389.8208235     t=     5614.0
Qu       3367 E=     -389.8208708199 steps=  469 RMS= 0.87262E-03 Markov E=    -389.8208705     t=     5615.4
Qu       3368 E=     2099.8876335796 steps= 1050 RMS= 0.87367E-03 Markov E=    -389.8208708     t=     5619.3
Qu       3369 E=     -389.8208587386 steps=  450 RMS= 0.86326E-03 Markov E=    -389.8208708     t=     5620.6
Qu       3370 E=     -382.1122360422 steps=  773 RMS= 0.46535E-03 Markov E=    -389.8208587     t=     5623.3
Qu       3371 E=     -386.5658697136 steps=  551 RMS= 0.80365E-03 Markov E=    -389.8208587     t=     5625.0
Qu       3372 E=     -389.8208862472 steps=  524 RMS= 0.91228E-03 Markov E=    -389.8208587     t=     5626.6
Qu       3373 E=     -389.8208774468 steps=  496 RMS= 0.98496E-03 Markov E=    -389.8208862     t=     5628.1
Qu       3374 E=     -389.8208749705 steps=  376 RMS= 0.84809E-03 Markov E=    -389.8208774     t=     5629.0
Qu       3375 E=     -381.1772425702 steps=  634 RMS= 0.94847E-03 Markov E=    -389.8208750     t=     5631.1
Qu       3376 E=     -389.8208670494 steps=  458 RMS= 0.96599E-03 Markov E=    -389.8208750     t=     5632.4
Qu       3377 E=     -385.6266200070 steps=  592 RMS= 0.99136E-03 Markov E=    -389.8208670     t=     5634.3
Qu       3378 E=     -389.8208736833 steps=  441 RMS= 0.73136E-03 Markov E=    -389.8208670     t=     5635.5
Qu       3379 E=     -384.9988555673 steps=  452 RMS= 0.75162E-03 Markov E=    -389.8208737     t=     5636.8
Qu       3380 E=     -389.8208794909 steps=  485 RMS= 0.69774E-03 Markov E=    -389.8208737     t=     5638.2
Qu       3381 E=     -389.8208739256 steps=  443 RMS= 0.89602E-03 Markov E=    -389.8208795     t=     5639.5
Qu       3382 E=     -389.8208691530 steps=  452 RMS= 0.78495E-03 Markov E=    -389.8208739     t=     5640.8
Qu       3383 E=     -389.8208668765 steps=  452 RMS= 0.96840E-03 Markov E=    -389.8208692     t=     5642.1
Qu       3384 E=     -386.7823045483 steps=  592 RMS= 0.92629E-03 Markov E=    -389.8208669     t=     5644.0
Qu       3385 E=     -389.8208373134 steps=  415 RMS= 0.85167E-03 Markov E=    -389.8208669     t=     5645.1
Qu       3386 E=     -389.8208611013 steps=  492 RMS= 0.84100E-03 Markov E=    -389.8208373     t=     5646.5
Qu       3387 E=     -389.8208651754 steps=  393 RMS= 0.83505E-03 Markov E=    -389.8208611     t=     5647.6
Qu       3388 E=     -375.7650902800 steps=  898 RMS= 0.91758E-03 Markov E=    -389.8208652     t=     5650.7
Qu       3389 E=     -389.8208730153 steps=  808 RMS= 0.79442E-03 Markov E=    -389.8208652     t=     5653.6
Qu       3390 E=     2105.1513326650 steps=  564 RMS= 0.98675E-03 Markov E=    -389.8208730     t=     5655.3
Qu       3391 E=     -376.9742394241 steps=  668 RMS= 0.93898E-03 Markov E=    -389.8208730     t=     5657.6
Qu       3392 E=     -374.9727418587 steps=  523 RMS= 0.71432E-03 Markov E=    -389.8208730     t=     5659.1
Qu       3393 E=     -389.8208730831 steps=  491 RMS= 0.91627E-03 Markov E=    -389.8208730     t=     5660.5
Qu       3394 E=     -381.5541287484 steps=  487 RMS= 0.70158E-03 Markov E=    -389.8208731     t=     5661.9
Qu       3395 E=     -385.0935096359 steps=  515 RMS= 0.98562E-03 Markov E=    -389.8208731     t=     5663.5
Qu       3396 E=     -389.8208649868 steps=  652 RMS= 0.83028E-03 Markov E=    -389.8208731     t=     5665.7
Qu       3397 E=     -384.1883897616 steps=  691 RMS= 0.83253E-03 Markov E=    -389.8208650     t=     5668.0
Qu       3398 E=     -389.8208757355 steps=  688 RMS= 0.98238E-03 Markov E=    -389.8208650     t=     5670.3
Qu       3399 E=     -389.8208598206 steps=  515 RMS= 0.92223E-03 Markov E=    -389.8208757     t=     5671.9
Qu       3400 E=     -389.8208855464 steps=  689 RMS= 0.63823E-03 Markov E=    -389.8208598     t=     5674.2
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu       3401 E=     -389.8207522311 steps=  481 RMS= 0.94522E-03 Markov E=    -389.8208855     t=     5675.7
Qu       3402 E=     -389.8208358245 steps=  744 RMS= 0.98798E-03 Markov E=    -389.8207522     t=     5678.3
Qu       3403 E=     -389.8208415656 steps=  473 RMS= 0.94799E-03 Markov E=    -389.8208358     t=     5679.6
Qu       3404 E=     -389.8208417617 steps=  521 RMS= 0.92628E-03 Markov E=    -389.8208416     t=     5681.2
Qu       3405 E=     -386.1204290570 steps=  667 RMS= 0.88757E-03 Markov E=    -389.8208418     t=     5683.5
Qu       3406 E=     -389.8208744560 steps=  535 RMS= 0.87276E-03 Markov E=    -389.8208418     t=     5685.1
Qu       3407 E=     -389.8208837167 steps=  453 RMS= 0.68975E-03 Markov E=    -389.8208745     t=     5686.4
Qu       3408 E=     -389.8208575627 steps=  387 RMS= 0.92284E-03 Markov E=    -389.8208837     t=     5687.4
Qu       3409 E=     -378.3512164835 steps= 1305 RMS= 0.99182E-03 Markov E=    -389.8208576     t=     5692.4
Qu       3410 E=     -389.8208191305 steps=  360 RMS= 0.95315E-03 Markov E=    -389.8208576     t=     5693.3
Qu       3411 E=     -389.8208458690 steps=  363 RMS= 0.95564E-03 Markov E=    -389.8208191     t=     5694.3
Qu       3412 E=     -389.8208708476 steps=  376 RMS= 0.91283E-03 Markov E=    -389.8208459     t=     5695.3
Qu       3413 E=     -389.8208642064 steps=  475 RMS= 0.99377E-03 Markov E=    -389.8208708     t=     5696.7
Qu       3414 E=     -389.8208707484 steps=  424 RMS= 0.95387E-03 Markov E=    -389.8208642     t=     5697.9
Qu       3415 E=     -384.5706275295 steps=  574 RMS= 0.89698E-03 Markov E=    -389.8208707     t=     5699.7
Qu       3416 E=     -389.8208806258 steps=  703 RMS= 0.64786E-03 Markov E=    -389.8208707     t=     5702.0
Qu       3417 E=     -389.8208892737 steps= 1041 RMS= 0.88634E-03 Markov E=    -389.8208806     t=     5705.8
Qu       3418 E=     -389.8208731264 steps=  566 RMS= 0.80366E-03 Markov E=    -389.8208893     t=     5707.6
Qu       3419 E=     -389.8208569161 steps=  365 RMS= 0.64167E-03 Markov E=    -389.8208731     t=     5708.6
Qu       3420 E=     -388.8497552942 steps=  606 RMS= 0.96271E-03 Markov E=    -389.8208569     t=     5710.5
Qu       3421 E=     -389.8207597917 steps=  371 RMS= 0.84807E-03 Markov E=    -389.8208569     t=     5711.4
Qu       3422 E=     -386.1647477213 steps=  551 RMS= 0.88456E-03 Markov E=    -389.8207598     t=     5713.1
Qu       3423 E=     -381.6708727877 steps=  472 RMS= 0.87644E-03 Markov E=    -389.8207598     t=     5714.5
Qu       3424 E=     -372.0782185253 steps=  688 RMS= 0.85815E-03 Markov E=    -389.8207598     t=     5716.7
Qu       3425 E=     -386.0281089434 steps=  510 RMS= 0.79608E-03 Markov E=    -389.8207598     t=     5718.2
Qu       3426 E=     -386.1648002570 steps=  573 RMS= 0.90494E-03 Markov E=    -389.8207598     t=     5720.0
Qu       3427 E=     -388.7552030445 steps=  560 RMS= 0.84521E-03 Markov E=    -389.8207598     t=     5721.7
Qu       3428 E=     -364.6740696326 steps=  943 RMS= 0.72149E-03 Markov E=    -389.8207598     t=     5725.2
Qu       3429 E=     -389.8208401583 steps=  510 RMS= 0.90385E-03 Markov E=    -389.8207598     t=     5726.7
Qu       3430 E=     -386.5657123024 steps=  576 RMS= 0.91926E-03 Markov E=    -389.8208402     t=     5728.6
Qu       3431 E=     -389.8208449386 steps=  412 RMS= 0.86551E-03 Markov E=    -389.8208402     t=     5729.7
Qu       3432 E=     -389.8208902935 steps=  831 RMS= 0.82904E-03 Markov E=    -389.8208449     t=     5732.7
Qu       3433 E=     -389.8208051751 steps=  912 RMS= 0.88181E-03 Markov E=    -389.8208903     t=     5735.9
Qu       3434 E=     -387.5866647063 steps=  500 RMS= 0.85850E-03 Markov E=    -389.8208052     t=     5737.4
Qu       3435 E=     -379.0956839928 steps=  569 RMS= 0.86112E-03 Markov E=    -389.8208052     t=     5739.2
Qu       3436 E=     -386.2381849447 steps=  676 RMS= 0.68063E-03 Markov E=    -389.8208052     t=     5741.4
Qu       3437 E=     -385.6836217328 steps=  449 RMS= 0.93639E-03 Markov E=    -389.8208052     t=     5742.7
Qu       3438 E=     -389.8208153656 steps=  384 RMS= 0.89357E-03 Markov E=    -389.8208052     t=     5743.7
Qu       3439 E=     -389.8208578754 steps=  404 RMS= 0.82753E-03 Markov E=    -389.8208154     t=     5744.8
Qu       3440 E=     -386.5658443628 steps=  639 RMS= 0.74843E-03 Markov E=    -389.8208579     t=     5746.8
Qu       3441 E=     -376.7723537438 steps=  761 RMS= 0.96683E-03 Markov E=    -389.8208579     t=     5749.5
Qu       3442 E=     -370.8295804414 steps=  799 RMS= 0.49789E-03 Markov E=    -389.8208579     t=     5752.2
Qu       3443 E=     -383.5585733425 steps=  481 RMS= 0.95190E-03 Markov E=    -389.8208579     t=     5753.6
Qu       3444 E=     -385.5687285060 steps=  574 RMS= 0.71516E-03 Markov E=    -389.8208579     t=     5755.4
Qu       3445 E=     -389.8208742729 steps=  459 RMS= 0.79580E-03 Markov E=    -389.8208579     t=     5756.7
Qu       3446 E=     -389.8208645541 steps=  696 RMS= 0.60106E-03 Markov E=    -389.8208743     t=     5759.1
Qu       3447 E=     -389.8207817876 steps=  595 RMS= 0.97228E-03 Markov E=    -389.8208646     t=     5761.0
Qu       3448 E=     -389.8206895509 steps=  638 RMS= 0.89977E-03 Markov E=    -389.8207818     t=     5763.1
Qu       3449 E=     -371.3443270274 steps=  886 RMS= 0.57892E-03 Markov E=    -389.8206896     t=     5766.3
Qu       3450 E=     -384.5419809099 steps=  909 RMS= 0.97817E-03 Markov E=    -389.8206896     t=     5769.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   34.7288 Temperature is now:    1.5000
Qu       3451 E=     -376.6056997142 steps=  831 RMS= 0.98313E-03 Markov E=    -389.8206896     t=     5772.5
Qu       3452 E=     -385.1692448671 steps=  740 RMS= 0.96302E-03 Markov E=    -389.8206896     t=     5775.0
Qu       3453 E=     -389.8208100826 steps=  606 RMS= 0.90143E-03 Markov E=    -389.8206896     t=     5776.9
Qu       3454 E=     -375.9866435963 steps=  852 RMS= 0.84566E-03 Markov E=    -389.8208101     t=     5779.9
Qu       3455 E=     -381.2840902920 steps= 1246 RMS= 0.59749E-03 Markov E=    -389.8208101     t=     5784.6
Qu       3456 E=     -389.8208480657 steps=  405 RMS= 0.73293E-03 Markov E=    -389.8208101     t=     5785.7
Qu       3457 E=     -375.9037207924 steps=  571 RMS= 0.93736E-03 Markov E=    -389.8208481     t=     5787.5
Qu       3458 E=     -376.2213260163 steps=  908 RMS= 0.84605E-03 Markov E=    -389.8208481     t=     5790.6
Qu       3459 E=     -389.8205263181 steps=  736 RMS= 0.82970E-03 Markov E=    -389.8208481     t=     5793.2
Qu       3460 E=     -386.8368790763 steps=  475 RMS= 0.98341E-03 Markov E=    -389.8205263     t=     5794.5
Qu       3461 E=     -389.8207754032 steps=  801 RMS= 0.98362E-03 Markov E=    -389.8205263     t=     5797.4
Qu       3462 E=     -389.8208279621 steps=  395 RMS= 0.89799E-03 Markov E=    -389.8207754     t=     5798.4
Qu       3463 E=     -389.8208808965 steps= 1090 RMS= 0.98028E-03 Markov E=    -389.8208280     t=     5802.3
Qu       3464 E=     -389.8208244135 steps=  450 RMS= 0.99520E-03 Markov E=    -389.8208809     t=     5803.6
Qu       3465 E=     -389.8208642509 steps=  677 RMS= 0.87439E-03 Markov E=    -389.8208244     t=     5805.9
Qu       3466 E=     -386.8368756753 steps=  515 RMS= 0.79505E-03 Markov E=    -389.8208643     t=     5807.4
Qu       3467 E=     -387.5866690618 steps=  523 RMS= 0.81419E-03 Markov E=    -389.8208643     t=     5809.0
Qu       3468 E=     -384.5706716719 steps=  572 RMS= 0.81872E-03 Markov E=    -389.8208643     t=     5810.8
Qu       3469 E=     -389.8208716942 steps=  463 RMS= 0.79736E-03 Markov E=    -389.8208643     t=     5812.1
Qu       3470 E=     -377.5646360923 steps= 1075 RMS= 0.90717E-03 Markov E=    -389.8208717     t=     5816.0
Qu       3471 E=     -389.8208464659 steps=  356 RMS= 0.95425E-03 Markov E=    -389.8208717     t=     5817.0
Qu       3472 E=     -389.8208068232 steps=  776 RMS= 0.99707E-03 Markov E=    -389.8208465     t=     5819.6
Qu       3473 E=     -389.8208298874 steps=  618 RMS= 0.88363E-03 Markov E=    -389.8208068     t=     5821.6
Qu       3474 E=     -389.8208773485 steps=  546 RMS= 0.70082E-03 Markov E=    -389.8208299     t=     5823.3
Qu       3475 E=     -394.3561180211 steps=  612 RMS= 0.99081E-03 Markov E=    -389.8208773     t=     5825.3
Qu       3476 E=     -382.8016419520 steps=  397 RMS= 0.96880E-03 Markov E=    -394.3561180     t=     5826.4
Qu       3477 E=     -392.1485505393 steps=  360 RMS= 0.94341E-03 Markov E=    -394.3561180     t=     5827.3
Qu       3478 E=     -393.0087656492 steps=  574 RMS= 0.91083E-03 Markov E=    -394.3561180     t=     5829.1
Qu       3479 E=     -386.3271897388 steps=  458 RMS= 0.95233E-03 Markov E=    -394.3561180     t=     5830.4
Qu       3480 E=     -389.2188835104 steps=  724 RMS= 0.94572E-03 Markov E=    -394.3561180     t=     5832.9
Qu       3481 E=     2080.2440692047 steps=  536 RMS= 0.92476E-03 Markov E=    -394.3561180     t=     5834.5
Qu       3482 E=     -375.5129701945 steps=  695 RMS= 0.90694E-03 Markov E=    -394.3561180     t=     5836.6
Qu       3483 E=     -394.1780475065 steps=  630 RMS= 0.98275E-03 Markov E=    -394.3561180     t=     5838.7
Qu       3484 E=     -391.5455136068 steps=  486 RMS= 0.93910E-03 Markov E=    -394.3561180     t=     5840.1
WARNING - Quench    3485  did not converge
Qu       3485 E=   972864.1829213606 steps=10000 RMS=  1.3971     Markov E=    -391.5455136     t=     5882.2
Qu       3486 E=     -391.5455135847 steps=  678 RMS= 0.93440E-03 Markov E=    -391.5455136     t=     5884.5
Qu       3487 E=     -390.6110180465 steps=  329 RMS= 0.93478E-03 Markov E=    -391.5455136     t=     5885.3
Qu       3488 E=     -391.2355845443 steps=  557 RMS= 0.79328E-03 Markov E=    -391.5455136     t=     5887.1
Qu       3489 E=     -391.2355179936 steps=  316 RMS= 0.94316E-03 Markov E=    -391.2355845     t=     5887.9
Qu       3490 E=     2104.1060343304 steps=  603 RMS= 0.77326E-03 Markov E=    -391.2355180     t=     5889.9
Qu       3491 E=     -384.6133051788 steps=  732 RMS= 0.91051E-03 Markov E=    -391.2355180     t=     5892.4
Qu       3492 E=     -391.2355598676 steps=  551 RMS= 0.85245E-03 Markov E=    -391.2355180     t=     5894.1
Qu       3493 E=     -374.5319912716 steps=  854 RMS= 0.92919E-03 Markov E=    -391.2355599     t=     5896.9
Qu       3494 E=     -384.8010099813 steps= 1106 RMS= 0.82557E-03 Markov E=    -391.2355599     t=     5901.2
Qu       3495 E=     -391.1959157184 steps=  453 RMS= 0.95186E-03 Markov E=    -391.2355599     t=     5902.5
Qu       3496 E=     -390.3216127962 steps=  600 RMS= 0.95899E-03 Markov E=    -391.1959157     t=     5904.4
Qu       3497 E=     -379.8721690145 steps=  817 RMS= 0.81661E-03 Markov E=    -391.1959157     t=     5907.2
Qu       3498 E=     -384.8009922068 steps=  850 RMS= 0.84116E-03 Markov E=    -391.1959157     t=     5910.2
Qu       3499 E=     -386.1526701492 steps=  701 RMS= 0.91877E-03 Markov E=    -391.1959157     t=     5912.6
Qu       3500 E=     -391.2355706390 steps=  421 RMS= 0.98173E-03 Markov E=    -391.1959157     t=     5913.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu       3501 E=     -391.1959763266 steps=  468 RMS= 0.99471E-03 Markov E=    -391.2355706     t=     5915.1
Qu       3502 E=     2941.4398463851 steps=  853 RMS= 0.96917E-03 Markov E=    -391.1959763     t=     5918.3
Qu       3503 E=     -391.2355604601 steps=  504 RMS= 0.89082E-03 Markov E=    -391.1959763     t=     5919.8
Qu       3504 E=     -391.2355773429 steps=  764 RMS= 0.87113E-03 Markov E=    -391.2355605     t=     5922.4
Qu       3505 E=     -391.2355720434 steps=  439 RMS= 0.96450E-03 Markov E=    -391.2355773     t=     5923.6
Qu       3506 E=     -374.5317250448 steps=  874 RMS= 0.94823E-03 Markov E=    -391.2355720     t=     5926.6
WARNING - Quench    3507  did not converge
Qu       3507 E=  1731904.5795772970 steps=10000 RMS=  13.705     Markov E=    -391.2355720     t=     5969.0
Qu       3508 E=     -384.4320336225 steps=  790 RMS= 0.98939E-03 Markov E=    -391.2355720     t=     5971.8
Qu       3509 E=     -384.0143106625 steps= 1009 RMS= 0.81114E-03 Markov E=    -391.2355720     t=     5975.4
Qu       3510 E=     -391.2355552068 steps=  399 RMS= 0.84621E-03 Markov E=    -391.2355720     t=     5976.5
Qu       3511 E=     -377.6332395947 steps=  942 RMS= 0.81438E-03 Markov E=    -391.2355552     t=     5979.9
Qu       3512 E=     -378.0619439542 steps=  629 RMS= 0.95146E-03 Markov E=    -391.2355552     t=     5981.9
Qu       3513 E=     -391.9211036812 steps=  627 RMS= 0.49511E-03 Markov E=    -391.2355552     t=     5984.0
Qu       3514 E=     -381.0510915247 steps=  698 RMS= 0.99715E-03 Markov E=    -391.9211037     t=     5986.3
Qu       3515 E=     -392.4477711652 steps=  709 RMS= 0.68810E-03 Markov E=    -391.9211037     t=     5988.6
Qu       3516 E=     -391.9210908029 steps=  614 RMS= 0.84424E-03 Markov E=    -392.4477712     t=     5990.7
Qu       3517 E=     -391.2355835787 steps=  689 RMS= 0.94923E-03 Markov E=    -392.4477712     t=     5993.0
Qu       3518 E=     -377.1530989391 steps= 1149 RMS= 0.96596E-03 Markov E=    -392.4477712     t=     5997.3
Qu       3519 E=     -392.3775867788 steps=  489 RMS= 0.71758E-03 Markov E=    -392.4477712     t=     5998.8
Qu       3520 E=     -372.1391687357 steps=  754 RMS= 0.98491E-03 Markov E=    -392.3775868     t=     6001.3
Qu       3521 E=     -393.1506744540 steps=  317 RMS= 0.82130E-03 Markov E=    -392.3775868     t=     6002.1
Qu       3522 E=     -391.1221135304 steps=  484 RMS= 0.92963E-03 Markov E=    -393.1506745     t=     6003.6
Qu       3523 E=     -393.1506877543 steps=  346 RMS= 0.88407E-03 Markov E=    -393.1506745     t=     6004.4
Qu       3524 E=     -392.1386272394 steps=  385 RMS= 0.78676E-03 Markov E=    -393.1506878     t=     6005.5
Qu       3525 E=     -396.0906734064 steps=  491 RMS= 0.81579E-03 Markov E=    -392.1386272     t=     6006.9
Qu       3526 E=     -396.0906755977 steps=  516 RMS= 0.66638E-03 Markov E=    -396.0906734     t=     6008.5
Qu       3527 E=     -396.0906631864 steps=  440 RMS= 0.98653E-03 Markov E=    -396.0906756     t=     6009.7
Qu       3528 E=     -396.0906761947 steps=  903 RMS= 0.66707E-03 Markov E=    -396.0906632     t=     6013.0
Qu       3529 E=     -392.9917585260 steps=  332 RMS= 0.97954E-03 Markov E=    -396.0906762     t=     6013.8
Qu       3530 E=     -369.1383943901 steps=  830 RMS= 0.88030E-03 Markov E=    -396.0906762     t=     6016.7
Qu       3531 E=     -378.2155714716 steps=  864 RMS= 0.97994E-03 Markov E=    -396.0906762     t=     6019.8
Qu       3532 E=     -382.5121314557 steps=  516 RMS= 0.81324E-03 Markov E=    -396.0906762     t=     6021.4
Qu       3533 E=     -380.2081035276 steps= 1009 RMS= 0.45214E-03 Markov E=    -396.0906762     t=     6025.2
Qu       3534 E=     -389.5985906607 steps=  321 RMS= 0.82307E-03 Markov E=    -396.0906762     t=     6026.0
Qu       3535 E=     -382.7967689766 steps=  724 RMS= 0.78991E-03 Markov E=    -396.0906762     t=     6028.5
Qu       3536 E=     -385.2737027026 steps=  416 RMS= 0.92601E-03 Markov E=    -396.0906762     t=     6029.6
Qu       3537 E=     -384.9769193937 steps=  704 RMS= 0.88631E-03 Markov E=    -396.0906762     t=     6032.0
Qu       3538 E=     -389.0048944603 steps=  388 RMS= 0.93735E-03 Markov E=    -396.0906762     t=     6033.0
Qu       3539 E=     -392.0528778838 steps=  482 RMS= 0.99976E-03 Markov E=    -396.0906762     t=     6034.4
Qu       3540 E=     -385.2473235471 steps=  553 RMS= 0.65937E-03 Markov E=    -396.0906762     t=     6036.1
Qu       3541 E=     -383.4755942954 steps=  529 RMS= 0.85668E-03 Markov E=    -396.0906762     t=     6037.7
Qu       3542 E=     -392.3075353826 steps=  509 RMS= 0.80305E-03 Markov E=    -396.0906762     t=     6039.2
Qu       3543 E=     -396.0906637730 steps=  333 RMS= 0.67847E-03 Markov E=    -396.0906762     t=     6040.0
Qu       3544 E=     -393.2157906226 steps=  550 RMS= 0.76573E-03 Markov E=    -396.0906638     t=     6041.7
Qu       3545 E=     -389.1512908351 steps=  699 RMS= 0.89717E-03 Markov E=    -393.2157906     t=     6044.1
Qu       3546 E=     -373.0046419096 steps=  827 RMS= 0.74208E-03 Markov E=    -393.2157906     t=     6047.0
Qu       3547 E=     -383.9478477374 steps=  795 RMS= 0.96921E-03 Markov E=    -393.2157906     t=     6049.7
Qu       3548 E=     -396.0906469654 steps=  467 RMS= 0.88802E-03 Markov E=    -393.2157906     t=     6051.1
Qu       3549 E=     -392.1386288200 steps=  418 RMS= 0.97215E-03 Markov E=    -396.0906470     t=     6052.2
Qu       3550 E=     -396.0906707645 steps=  473 RMS= 0.85263E-03 Markov E=    -396.0906470     t=     6053.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu       3551 E=     -385.5491766761 steps=  598 RMS= 0.97020E-03 Markov E=    -396.0906708     t=     6055.5
Qu       3552 E=     -387.0365185484 steps=  535 RMS= 0.95307E-03 Markov E=    -396.0906708     t=     6057.1
Qu       3553 E=     -396.0906502842 steps=  323 RMS= 0.90025E-03 Markov E=    -396.0906708     t=     6057.9
Qu       3554 E=     -392.3075331597 steps=  462 RMS= 0.98832E-03 Markov E=    -396.0906503     t=     6059.3
Qu       3555 E=     -396.0906681687 steps=  451 RMS= 0.95692E-03 Markov E=    -396.0906503     t=     6060.6
Qu       3556 E=     -385.8311939830 steps=  660 RMS= 0.79277E-03 Markov E=    -396.0906682     t=     6062.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    3557  did not converge
Qu       3557 E=   414743.3397664193 steps= 6115 RMS= 0.10071E-01 Markov E=    -396.0906682     t=     6089.7
Qu       3558 E=     -382.9800747776 steps=  745 RMS= 0.57635E-03 Markov E=    -396.0906682     t=     6092.2
Qu       3559 E=     -373.7656496417 steps=  583 RMS= 0.84411E-03 Markov E=    -396.0906682     t=     6093.9
Qu       3560 E=     -395.3712651772 steps=  545 RMS= 0.84223E-03 Markov E=    -396.0906682     t=     6095.6
Qu       3561 E=     -396.0906666582 steps=  422 RMS= 0.90716E-03 Markov E=    -396.0906682     t=     6096.8
Qu       3562 E=     -392.0170272064 steps=  468 RMS= 0.81232E-03 Markov E=    -396.0906667     t=     6098.1
Qu       3563 E=     -385.7433228781 steps=  711 RMS= 0.91008E-03 Markov E=    -396.0906667     t=     6100.5
Qu       3564 E=     -391.1347121143 steps=  487 RMS= 0.93283E-03 Markov E=    -396.0906667     t=     6102.0
Qu       3565 E=     -377.2370843993 steps=  647 RMS= 0.76729E-03 Markov E=    -396.0906667     t=     6104.1
Qu       3566 E=     -388.0867174052 steps=  655 RMS= 0.92812E-03 Markov E=    -396.0906667     t=     6106.2
Qu       3567 E=     -384.3876394856 steps=  842 RMS= 0.54793E-03 Markov E=    -396.0906667     t=     6109.1
Qu       3568 E=     -391.1295278187 steps=  547 RMS= 0.95257E-03 Markov E=    -396.0906667     t=     6110.8
Qu       3569 E=     -388.6642516774 steps=  828 RMS= 0.95491E-03 Markov E=    -396.0906667     t=     6113.8
Qu       3570 E=     -376.7558290829 steps=  502 RMS= 0.89319E-03 Markov E=    -396.0906667     t=     6115.2
Qu       3571 E=     -392.0529316102 steps=  464 RMS= 0.89578E-03 Markov E=    -396.0906667     t=     6116.5
Qu       3572 E=     -383.8388928174 steps=  699 RMS= 0.68612E-03 Markov E=    -396.0906667     t=     6118.9
Qu       3573 E=     -384.9769380801 steps=  596 RMS= 0.96100E-03 Markov E=    -396.0906667     t=     6120.8
Qu       3574 E=     -385.4207794708 steps=  717 RMS= 0.76481E-03 Markov E=    -396.0906667     t=     6123.2
Qu       3575 E=     -379.4750725647 steps= 1049 RMS= 0.99467E-03 Markov E=    -396.0906667     t=     6127.2
Qu       3576 E=     -396.0906586374 steps=  404 RMS= 0.89600E-03 Markov E=    -396.0906667     t=     6128.2
Qu       3577 E=     -396.0906388573 steps=  413 RMS= 0.90525E-03 Markov E=    -396.0906586     t=     6129.4
Qu       3578 E=     -388.7166211834 steps=  504 RMS= 0.83455E-03 Markov E=    -396.0906389     t=     6130.9
Qu       3579 E=     -371.1738379988 steps=  703 RMS= 0.94447E-03 Markov E=    -396.0906389     t=     6133.3
Qu       3580 E=     -388.0867284944 steps=  651 RMS= 0.96088E-03 Markov E=    -396.0906389     t=     6135.4
Qu       3581 E=     -383.2968476858 steps=  750 RMS= 0.76133E-03 Markov E=    -396.0906389     t=     6138.0
Qu       3582 E=     -373.5957091512 steps= 1220 RMS= 0.96010E-03 Markov E=    -396.0906389     t=     6142.3
Qu       3583 E=     -367.5775207071 steps= 1074 RMS= 0.92693E-03 Markov E=    -396.0906389     t=     6146.4
Qu       3584 E=     -385.2473261162 steps=  653 RMS= 0.92105E-03 Markov E=    -396.0906389     t=     6148.5
Qu       3585 E=     -392.3075429525 steps=  463 RMS= 0.93027E-03 Markov E=    -396.0906389     t=     6149.9
Qu       3586 E=     -392.3075491552 steps=  607 RMS= 0.81134E-03 Markov E=    -392.3075430     t=     6151.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    3587  did not converge
Qu       3587 E=  1731886.0065273400 steps= 8376 RMS= 0.38524E-01 Markov E=    -392.3075492     t=     6189.1
Qu       3588 E=     -381.5834018979 steps=  638 RMS= 0.96238E-03 Markov E=    -392.3075492     t=     6191.2
Qu       3589 E=     -371.9641583503 steps=  874 RMS= 0.90947E-03 Markov E=    -392.3075492     t=     6194.3
Qu       3590 E=     -392.3075392371 steps=  381 RMS= 0.83364E-03 Markov E=    -392.3075492     t=     6195.3
Qu       3591 E=     -395.3712650883 steps=  351 RMS= 0.96663E-03 Markov E=    -392.3075392     t=     6196.2
Qu       3592 E=     -380.4109125084 steps=  691 RMS= 0.73542E-03 Markov E=    -395.3712651     t=     6198.6
Qu       3593 E=     -392.3075205298 steps=  397 RMS= 0.91333E-03 Markov E=    -395.3712651     t=     6199.7
Qu       3594 E=     -386.3739939360 steps=  711 RMS= 0.97676E-03 Markov E=    -395.3712651     t=     6202.0
Qu       3595 E=     -393.3643927573 steps=  380 RMS= 0.84019E-03 Markov E=    -395.3712651     t=     6203.0
Qu       3596 E=     -374.7323215953 steps= 1150 RMS= 0.91899E-03 Markov E=    -395.3712651     t=     6207.0
Qu       3597 E=     -391.1434679902 steps=  407 RMS= 0.98176E-03 Markov E=    -395.3712651     t=     6208.1
Qu       3598 E=     -389.0048999488 steps=  554 RMS= 0.88929E-03 Markov E=    -395.3712651     t=     6209.9
Qu       3599 E=     -377.0702447282 steps=  657 RMS= 0.92866E-03 Markov E=    -395.3712651     t=     6212.1
Qu       3600 E=     -392.0529275380 steps=  396 RMS= 0.87097E-03 Markov E=    -395.3712651     t=     6213.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu       3601 E=     -387.3121572987 steps=  688 RMS= 0.84491E-03 Markov E=    -395.3712651     t=     6215.6
Qu       3602 E=     -395.3712594192 steps=  323 RMS= 0.91808E-03 Markov E=    -395.3712651     t=     6216.4
Qu       3603 E=     -395.3712659598 steps=  469 RMS= 0.83223E-03 Markov E=    -395.3712594     t=     6217.8
Qu       3604 E=     -395.3712535997 steps=  646 RMS= 0.99530E-03 Markov E=    -395.3712660     t=     6220.0
Qu       3605 E=     -387.7514714177 steps=  545 RMS= 0.83850E-03 Markov E=    -395.3712536     t=     6221.6
Qu       3606 E=     -385.5491917809 steps=  625 RMS= 0.76571E-03 Markov E=    -395.3712536     t=     6223.6
Qu       3607 E=     -378.9301690667 steps=  541 RMS= 0.95924E-03 Markov E=    -395.3712536     t=     6225.3
Qu       3608 E=     -392.9917405900 steps=  396 RMS= 0.90766E-03 Markov E=    -395.3712536     t=     6226.4
Qu       3609 E=     -385.4207753635 steps=  878 RMS= 0.93086E-03 Markov E=    -392.9917406     t=     6229.5
Qu       3610 E=     -392.0528542524 steps=  413 RMS= 0.88073E-03 Markov E=    -392.9917406     t=     6230.6
Qu       3611 E=     -374.7095466282 steps=  858 RMS= 0.88839E-03 Markov E=    -392.9917406     t=     6233.5
Qu       3612 E=     -379.9643631569 steps=  870 RMS= 0.88596E-03 Markov E=    -392.9917406     t=     6236.6
Qu       3613 E=     -393.2157830711 steps=  607 RMS= 0.95473E-03 Markov E=    -392.9917406     t=     6238.5
Qu       3614 E=     -385.5448055442 steps=  660 RMS= 0.83486E-03 Markov E=    -393.2157831     t=     6240.7
Qu       3615 E=     -375.2259579224 steps=  708 RMS= 0.71010E-03 Markov E=    -393.2157831     t=     6243.0
Qu       3616 E=     -376.8854227884 steps=  953 RMS= 0.81529E-03 Markov E=    -393.2157831     t=     6246.4
Qu       3617 E=     -383.7594550491 steps=  724 RMS= 0.96004E-03 Markov E=    -393.2157831     t=     6248.9
Qu       3618 E=     -385.8866432952 steps=  600 RMS= 0.89819E-03 Markov E=    -393.2157831     t=     6250.8
Qu       3619 E=     -387.2552050242 steps=  518 RMS= 0.91712E-03 Markov E=    -393.2157831     t=     6252.4
Qu       3620 E=     -384.9224006778 steps=  804 RMS= 0.88837E-03 Markov E=    -393.2157831     t=     6255.3
Qu       3621 E=     -386.2016559112 steps=  611 RMS= 0.79763E-03 Markov E=    -393.2157831     t=     6257.2
Qu       3622 E=     -393.2157859778 steps=  345 RMS= 0.97821E-03 Markov E=    -393.2157831     t=     6258.1
Qu       3623 E=     -375.9169883022 steps=  890 RMS= 0.68253E-03 Markov E=    -393.2157860     t=     6261.0
Qu       3624 E=     -386.3740819538 steps=  648 RMS= 0.83750E-03 Markov E=    -393.2157860     t=     6263.1
Qu       3625 E=     -388.4771504459 steps=  649 RMS= 0.99270E-03 Markov E=    -393.2157860     t=     6265.2
Qu       3626 E=     -393.2157856556 steps=  398 RMS= 0.83390E-03 Markov E=    -393.2157860     t=     6266.3
Qu       3627 E=     -385.8866629843 steps=  556 RMS= 0.93701E-03 Markov E=    -393.2157857     t=     6268.0
Qu       3628 E=     -392.7456851009 steps=  368 RMS= 0.97088E-03 Markov E=    -393.2157857     t=     6268.9
Qu       3629 E=     -382.8987312675 steps=  617 RMS= 0.99472E-03 Markov E=    -392.7456851     t=     6270.9
Qu       3630 E=     -376.0424453043 steps=  786 RMS= 0.80625E-03 Markov E=    -392.7456851     t=     6273.6
Qu       3631 E=     -388.4266071803 steps=  677 RMS= 0.93160E-03 Markov E=    -392.7456851     t=     6275.9
Qu       3632 E=     -387.0128640032 steps=  505 RMS= 0.97344E-03 Markov E=    -392.7456851     t=     6277.4
Qu       3633 E=     -393.2157875705 steps=  649 RMS= 0.75484E-03 Markov E=    -392.7456851     t=     6279.5
Qu       3634 E=     -387.2552135423 steps=  476 RMS= 0.70470E-03 Markov E=    -393.2157876     t=     6280.9
Qu       3635 E=     -393.2157534015 steps=  978 RMS= 0.95668E-03 Markov E=    -393.2157876     t=     6284.4
Qu       3636 E=     -387.1641429976 steps=  754 RMS= 0.63141E-03 Markov E=    -393.2157534     t=     6287.0
Qu       3637 E=     -392.3075185684 steps=  771 RMS= 0.72482E-03 Markov E=    -393.2157534     t=     6289.6
Qu       3638 E=     -385.0295302334 steps=  771 RMS= 0.88041E-03 Markov E=    -392.3075186     t=     6292.3
Qu       3639 E=     -382.6601221943 steps=  861 RMS= 0.53605E-03 Markov E=    -392.3075186     t=     6295.4
Qu       3640 E=     -392.3075269754 steps=  633 RMS= 0.89870E-03 Markov E=    -392.3075186     t=     6297.4
Qu       3641 E=     -387.7696880860 steps=  464 RMS= 0.71985E-03 Markov E=    -392.3075270     t=     6298.8
Qu       3642 E=     -392.3075373554 steps=  473 RMS= 0.88457E-03 Markov E=    -392.3075270     t=     6300.2
Qu       3643 E=     -392.3075297031 steps=  370 RMS= 0.81075E-03 Markov E=    -392.3075374     t=     6301.2
Qu       3644 E=     -388.4255485969 steps=  692 RMS= 0.99497E-03 Markov E=    -392.3075297     t=     6303.5
Qu       3645 E=     -388.3711529617 steps=  511 RMS= 0.76006E-03 Markov E=    -388.4255486     t=     6305.0
Qu       3646 E=     -388.4255188490 steps=  526 RMS= 0.85038E-03 Markov E=    -388.3711530     t=     6306.6
Qu       3647 E=     -368.5549833191 steps=  726 RMS= 0.79918E-03 Markov E=    -388.4255188     t=     6309.0
Qu       3648 E=     -381.5640593553 steps=  532 RMS= 0.99563E-03 Markov E=    -388.4255188     t=     6310.6
Qu       3649 E=     -370.8363233308 steps=  745 RMS= 0.98452E-03 Markov E=    -388.4255188     t=     6313.1
Qu       3650 E=     -388.4254752125 steps=  544 RMS= 0.95817E-03 Markov E=    -388.4255188     t=     6314.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu       3651 E=     -366.9974390240 steps=  563 RMS= 0.91422E-03 Markov E=    -388.4254752     t=     6316.5
Qu       3652 E=     -377.0020779244 steps=  648 RMS= 0.98660E-03 Markov E=    -388.4254752     t=     6318.6
Qu       3653 E=     -373.7112021152 steps=  411 RMS= 0.95617E-03 Markov E=    -388.4254752     t=     6319.7
Qu       3654 E=     -388.3712405095 steps=  390 RMS= 0.78902E-03 Markov E=    -388.4254752     t=     6320.7
Qu       3655 E=     -388.4255496005 steps=  439 RMS= 0.97520E-03 Markov E=    -388.3712405     t=     6321.9
Qu       3656 E=     -388.4255355776 steps=  629 RMS= 0.94088E-03 Markov E=    -388.4255496     t=     6323.9
Qu       3657 E=     -381.9183000696 steps=  888 RMS= 0.94394E-03 Markov E=    -388.4255356     t=     6327.0
Qu       3658 E=     -388.4255576919 steps=  731 RMS= 0.94337E-03 Markov E=    -388.4255356     t=     6329.5
Qu       3659 E=     -376.2102089335 steps=  633 RMS= 0.70465E-03 Markov E=    -388.4255577     t=     6331.5
Qu       3660 E=     -385.9466188208 steps=  451 RMS= 0.98081E-03 Markov E=    -388.4255577     t=     6332.7
Qu       3661 E=     -388.4255698795 steps=  688 RMS= 0.80786E-03 Markov E=    -388.4255577     t=     6335.0
Qu       3662 E=     -379.5545871936 steps=  933 RMS= 0.71355E-03 Markov E=    -388.4255699     t=     6338.3
Qu       3663 E=     -388.4255380867 steps=  456 RMS= 0.97875E-03 Markov E=    -388.4255699     t=     6339.6
Qu       3664 E=     -378.5978711015 steps= 1118 RMS= 0.92554E-03 Markov E=    -388.4255381     t=     6343.7
Qu       3665 E=     -382.1506466423 steps=  831 RMS= 0.85637E-03 Markov E=    -388.4255381     t=     6346.5
Qu       3666 E=     -388.4255662820 steps=  453 RMS= 0.94616E-03 Markov E=    -388.4255381     t=     6347.9
Qu       3667 E=     -378.4016744676 steps=  875 RMS= 0.91324E-03 Markov E=    -388.4255663     t=     6351.6
Qu       3668 E=     -379.0765962133 steps=  771 RMS= 0.79687E-03 Markov E=    -388.4255663     t=     6354.6
Qu       3669 E=     -381.3656575673 steps=  593 RMS= 0.91526E-03 Markov E=    -388.4255663     t=     6356.7
Qu       3670 E=     -368.4995676279 steps=  524 RMS= 0.90745E-03 Markov E=    -388.4255663     t=     6358.5
Qu       3671 E=     -385.8137197085 steps=  396 RMS= 0.67729E-03 Markov E=    -388.4255663     t=     6359.6
Qu       3672 E=     -373.7332467486 steps=  873 RMS= 0.86534E-03 Markov E=    -388.4255663     t=     6363.1
Qu       3673 E=     -374.3913948144 steps=  766 RMS= 0.73460E-03 Markov E=    -388.4255663     t=     6366.2
Qu       3674 E=     -388.3365835514 steps=  863 RMS= 0.85355E-03 Markov E=    -388.4255663     t=     6369.8
Qu       3675 E=     -380.1613288579 steps=  568 RMS= 0.94097E-03 Markov E=    -388.3365836     t=     6371.8
Qu       3676 E=     -386.8043825349 steps=  578 RMS= 0.95996E-03 Markov E=    -388.3365836     t=     6373.9
Qu       3677 E=     -386.8043702078 steps=  309 RMS= 0.94365E-03 Markov E=    -386.8043825     t=     6374.7
Qu       3678 E=     -378.1047681067 steps=  675 RMS= 0.84861E-03 Markov E=    -386.8043702     t=     6377.3
Qu       3679 E=     -377.7513769169 steps=  395 RMS= 0.97871E-03 Markov E=    -386.8043702     t=     6378.5
Qu       3680 E=     -382.4147933159 steps=  667 RMS= 0.70307E-03 Markov E=    -386.8043702     t=     6381.0
Qu       3681 E=     -380.5976889049 steps=  786 RMS= 0.97076E-03 Markov E=    -386.8043702     t=     6384.2
Qu       3682 E=     -373.8204671879 steps=  593 RMS= 0.69298E-03 Markov E=    -386.8043702     t=     6386.4
Qu       3683 E=     -376.2376276448 steps=  787 RMS= 0.95489E-03 Markov E=    -386.8043702     t=     6389.7
Qu       3684 E=     -386.1162375550 steps=  587 RMS= 0.99680E-03 Markov E=    -386.8043702     t=     6391.9
Qu       3685 E=     -375.3869160192 steps=  805 RMS= 0.93717E-03 Markov E=    -386.1162376     t=     6395.1
Qu       3686 E=     -376.8581255215 steps=  665 RMS= 0.81717E-03 Markov E=    -386.1162376     t=     6397.6
Qu       3687 E=     -378.7806010409 steps=  944 RMS= 0.82883E-03 Markov E=    -386.1162376     t=     6401.7
Qu       3688 E=     -376.7057797840 steps=  837 RMS= 0.73825E-03 Markov E=    -386.1162376     t=     6405.2
Qu       3689 E=     -381.0184497013 steps=  764 RMS= 0.93771E-03 Markov E=    -386.1162376     t=     6408.4
Qu       3690 E=     -377.0637757267 steps=  718 RMS= 0.97325E-03 Markov E=    -386.1162376     t=     6411.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    3691  did not converge
Qu       3691 E=      -70.6308220062 steps=  210 RMS=  16694.     Markov E=    -386.1162376     t=     6413.1
TRP  11 in SEG  1 has failed the amide bond check with angle60.846 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu       3692 E=     -385.9513317642 steps=  641 RMS= 0.70932E-03 Markov E=    -386.1162376     t=     6415.5
Qu       3693 E=     -385.9433091613 steps=  473 RMS= 0.97756E-03 Markov E=    -385.9513318     t=     6417.0
Qu       3694 E=     -385.9513027910 steps=  407 RMS= 0.96871E-03 Markov E=    -385.9513318     t=     6418.3
Qu       3695 E=     -380.3901860485 steps=  656 RMS= 0.90024E-03 Markov E=    -385.9513028     t=     6420.8
Qu       3696 E=     -385.5990065644 steps=  490 RMS= 0.92156E-03 Markov E=    -385.9513028     t=     6422.5
Qu       3697 E=     -372.4997353428 steps= 1477 RMS= 0.78684E-03 Markov E=    -385.5990066     t=     6429.5
Qu       3698 E=     -385.5989850585 steps=  649 RMS= 0.99068E-03 Markov E=    -385.5990066     t=     6432.0
WARNING - Quench    3699  did not converge
Qu       3699 E=  1576524.1693738570 steps=10000 RMS= 0.23543     Markov E=    -385.5989851     t=     6487.2
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu       3700 E=     -385.9513321188 steps=  511 RMS= 0.81614E-03 Markov E=    -385.5989851     t=     6489.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu       3701 E=     -375.1553370303 steps=  754 RMS= 0.92175E-03 Markov E=    -385.9513321     t=     6492.1
Qu       3702 E=     -377.4583091844 steps=  493 RMS= 0.81931E-03 Markov E=    -385.9513321     t=     6493.7
Qu       3703 E=     -383.8930016520 steps= 1005 RMS= 0.87405E-03 Markov E=    -385.9513321     t=     6497.9
Qu       3704 E=     -375.6625692756 steps=  442 RMS= 0.95968E-03 Markov E=    -385.9513321     t=     6499.3
Qu       3705 E=     -385.9510941915 steps=  771 RMS= 0.89673E-03 Markov E=    -385.9513321     t=     6502.4
Qu       3706 E=     -383.3038539853 steps=  495 RMS= 0.63840E-03 Markov E=    -385.9510942     t=     6504.1
Qu       3707 E=     -385.9433670740 steps=  946 RMS= 0.98775E-03 Markov E=    -385.9510942     t=     6508.1
Qu       3708 E=     -376.5003138686 steps=  625 RMS= 0.84639E-03 Markov E=    -385.9433671     t=     6510.4
Qu       3709 E=     -376.8327239899 steps=  690 RMS= 0.79407E-03 Markov E=    -385.9433671     t=     6513.1
Qu       3710 E=     -385.9511281600 steps=  639 RMS= 0.95715E-03 Markov E=    -385.9433671     t=     6515.5
Qu       3711 E=     -383.8237842769 steps=  595 RMS= 0.77651E-03 Markov E=    -385.9511282     t=     6517.7
Qu       3712 E=     -383.8929576583 steps=  589 RMS= 0.97408E-03 Markov E=    -383.8237843     t=     6519.8
Qu       3713 E=     -386.0507082564 steps=  445 RMS= 0.80896E-03 Markov E=    -383.8929577     t=     6521.2
Qu       3714 E=     -383.8928835985 steps=  475 RMS= 0.93547E-03 Markov E=    -386.0507083     t=     6522.7
Qu       3715 E=     -386.0507028812 steps=  574 RMS= 0.87704E-03 Markov E=    -386.0507083     t=     6524.8
Qu       3716 E=     -382.9406334472 steps=  552 RMS= 0.93995E-03 Markov E=    -386.0507029     t=     6526.8
Qu       3717 E=     -383.1521009936 steps=  751 RMS= 0.93840E-03 Markov E=    -386.0507029     t=     6529.8
Qu       3718 E=     3282.5444795828 steps= 1004 RMS= 0.72034E-03 Markov E=    -386.0507029     t=     6534.0
Qu       3719 E=     -386.0507018928 steps=  663 RMS= 0.93447E-03 Markov E=    -386.0507029     t=     6536.6
Qu       3720 E=     -386.5477045214 steps=  437 RMS= 0.99032E-03 Markov E=    -386.0507019     t=     6537.9
Qu       3721 E=     -389.0445340112 steps=  459 RMS= 0.95490E-03 Markov E=    -386.5477045     t=     6539.4
Qu       3722 E=     -389.0445356663 steps=  458 RMS= 0.72271E-03 Markov E=    -389.0445340     t=     6540.9
Qu       3723 E=     -385.6969685652 steps=  727 RMS= 0.92916E-03 Markov E=    -389.0445357     t=     6543.8
Qu       3724 E=     -389.0443427180 steps=  747 RMS= 0.85756E-03 Markov E=    -389.0445357     t=     6546.8
Qu       3725 E=     -389.0445124214 steps=  484 RMS= 0.94391E-03 Markov E=    -389.0443427     t=     6548.4
Qu       3726 E=     -389.0444809382 steps=  749 RMS= 0.95909E-03 Markov E=    -389.0445124     t=     6551.4
Qu       3727 E=     -379.0107657509 steps=  440 RMS= 0.98382E-03 Markov E=    -389.0444809     t=     6552.8
Qu       3728 E=     -386.0431172671 steps=  586 RMS= 0.75795E-03 Markov E=    -389.0444809     t=     6554.9
Qu       3729 E=     -380.8517268688 steps=  822 RMS= 0.93976E-03 Markov E=    -389.0444809     t=     6558.3
Qu       3730 E=     -390.2949557160 steps=  747 RMS= 0.98101E-03 Markov E=    -389.0444809     t=     6561.3
Qu       3731 E=     -372.8221897516 steps= 1247 RMS= 0.90941E-03 Markov E=    -390.2949557     t=     6566.9
Qu       3732 E=     -390.2949384628 steps=  715 RMS= 0.85380E-03 Markov E=    -390.2949557     t=     6569.7
Qu       3733 E=     -382.2658410460 steps=  771 RMS= 0.92793E-03 Markov E=    -390.2949385     t=     6572.9
Qu       3734 E=     -378.2133404148 steps= 1001 RMS= 0.75743E-03 Markov E=    -390.2949385     t=     6577.1
Qu       3735 E=     -379.7049641631 steps=  829 RMS= 0.91786E-03 Markov E=    -390.2949385     t=     6580.5
Qu       3736 E=     -372.5159314913 steps=  757 RMS= 0.99826E-03 Markov E=    -390.2949385     t=     6583.7
Qu       3737 E=     -389.2670766852 steps=  748 RMS= 0.99116E-03 Markov E=    -390.2949385     t=     6586.7
Qu       3738 E=     -385.9043786510 steps=  766 RMS= 0.52753E-03 Markov E=    -390.2949385     t=     6589.7
Qu       3739 E=     -380.3664891660 steps=  823 RMS= 0.58113E-03 Markov E=    -390.2949385     t=     6593.1
Qu       3740 E=     -380.6664669669 steps=  689 RMS= 0.97122E-03 Markov E=    -390.2949385     t=     6595.7
Qu       3741 E=     -378.4014493337 steps=  995 RMS= 0.99414E-03 Markov E=    -390.2949385     t=     6600.1
Qu       3742 E=     -391.5193285700 steps=  451 RMS= 0.89594E-03 Markov E=    -390.2949385     t=     6601.5
Qu       3743 E=     -390.9997562430 steps=  723 RMS= 0.97947E-03 Markov E=    -391.5193286     t=     6604.4
Qu       3744 E=     -385.1655536871 steps=  833 RMS= 0.92972E-03 Markov E=    -390.9997562     t=     6608.0
Qu       3745 E=     -382.4661361845 steps=  591 RMS= 0.98249E-03 Markov E=    -390.9997562     t=     6610.1
Qu       3746 E=     -384.9487420186 steps=  579 RMS= 0.94302E-03 Markov E=    -390.9997562     t=     6612.2
Qu       3747 E=     -391.0053662602 steps=  585 RMS= 0.94045E-03 Markov E=    -390.9997562     t=     6614.3
Qu       3748 E=     -370.1535773580 steps=  752 RMS= 0.94774E-03 Markov E=    -391.0053663     t=     6617.2
Qu       3749 E=     -390.6181343788 steps=  620 RMS= 0.97879E-03 Markov E=    -391.0053663     t=     6619.5
Qu       3750 E=     -380.2207463541 steps=  836 RMS= 0.85083E-03 Markov E=    -390.6181344     t=     6623.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       3751 E=     -381.3340574767 steps=  890 RMS= 0.78114E-03 Markov E=    -390.6181344     t=     6626.8
Qu       3752 E=     -390.7368614459 steps=  364 RMS= 0.98858E-03 Markov E=    -390.6181344     t=     6627.8
Qu       3753 E=     -390.7368582841 steps=  344 RMS= 0.96982E-03 Markov E=    -390.7368614     t=     6628.8
Qu       3754 E=     -388.7525717228 steps=  794 RMS= 0.91441E-03 Markov E=    -390.7368583     t=     6632.1
Qu       3755 E=     -392.4554741678 steps=  516 RMS= 0.59126E-03 Markov E=    -390.7368583     t=     6633.9
Qu       3756 E=     -379.7266710477 steps= 1017 RMS= 0.93277E-03 Markov E=    -392.4554742     t=     6638.3
Qu       3757 E=     -387.9355630310 steps=  340 RMS= 0.94433E-03 Markov E=    -392.4554742     t=     6639.2
Qu       3758 E=     -379.2474509957 steps=  967 RMS= 0.98644E-03 Markov E=    -392.4554742     t=     6643.2
Qu       3759 E=     -379.4978948929 steps= 1139 RMS= 0.79692E-03 Markov E=    -392.4554742     t=     6648.1
Qu       3760 E=     -382.4768981009 steps=  790 RMS= 0.87782E-03 Markov E=    -392.4554742     t=     6651.4
Qu       3761 E=     -380.4985322694 steps=  585 RMS= 0.79903E-03 Markov E=    -392.4554742     t=     6653.5
Qu       3762 E=     -381.7032342001 steps=  808 RMS= 0.92368E-03 Markov E=    -392.4554742     t=     6656.8
Qu       3763 E=     -383.0513535536 steps=  652 RMS= 0.93732E-03 Markov E=    -392.4554742     t=     6659.3
Qu       3764 E=     -382.1602896024 steps=  702 RMS= 0.87151E-03 Markov E=    -392.4554742     t=     6662.1
Qu       3765 E=     -391.3893914323 steps=  405 RMS= 0.95631E-03 Markov E=    -392.4554742     t=     6663.3
Qu       3766 E=     -387.9355703352 steps=  382 RMS= 0.81584E-03 Markov E=    -392.4554742     t=     6664.5
Qu       3767 E=     -373.1156401615 steps=  391 RMS= 0.91228E-03 Markov E=    -392.4554742     t=     6665.6
Qu       3768 E=     -379.2607585726 steps=  820 RMS= 0.71948E-03 Markov E=    -392.4554742     t=     6669.0
Qu       3769 E=     -392.0332573274 steps=  421 RMS= 0.68811E-03 Markov E=    -392.4554742     t=     6670.3
Qu       3770 E=     -392.0332590754 steps=  597 RMS= 0.83885E-03 Markov E=    -392.0332573     t=     6672.5
Qu       3771 E=     -382.8024650441 steps=  530 RMS= 0.99389E-03 Markov E=    -392.0332591     t=     6674.4
Qu       3772 E=     -366.9390924510 steps=  774 RMS= 0.97326E-03 Markov E=    -392.0332591     t=     6677.6
Qu       3773 E=     -392.0332467732 steps=  329 RMS= 0.89247E-03 Markov E=    -392.0332591     t=     6678.5
Qu       3774 E=     -370.1854866734 steps=  830 RMS= 0.86540E-03 Markov E=    -392.0332468     t=     6682.0
Qu       3775 E=     -390.6992875272 steps=  420 RMS= 0.94527E-03 Markov E=    -392.0332468     t=     6683.3
Qu       3776 E=     -371.2423363804 steps=  525 RMS= 0.88944E-03 Markov E=    -390.6992875     t=     6685.0
Qu       3777 E=     -380.7186196345 steps=  895 RMS= 0.64027E-03 Markov E=    -390.6992875     t=     6688.8
Qu       3778 E=     -384.2551505456 steps=  484 RMS= 0.93418E-03 Markov E=    -390.6992875     t=     6690.4
Qu       3779 E=     -374.9122059906 steps=  648 RMS= 0.74571E-03 Markov E=    -390.6992875     t=     6692.9
Qu       3780 E=     -381.2308660295 steps=  795 RMS= 0.78443E-03 Markov E=    -390.6992875     t=     6696.1
Qu       3781 E=     2994.1241583135 steps=  767 RMS= 0.88010E-03 Markov E=    -390.6992875     t=     6699.2
Qu       3782 E=     -390.6992954961 steps=  520 RMS= 0.87473E-03 Markov E=    -390.6992875     t=     6701.0
Qu       3783 E=     2114.1568021894 steps=  713 RMS= 0.89065E-03 Markov E=    -390.6992955     t=     6703.9
Qu       3784 E=     -382.8361681801 steps=  364 RMS= 0.93179E-03 Markov E=    -390.6992955     t=     6705.0
Qu       3785 E=     -378.6557857646 steps=  710 RMS= 0.71280E-03 Markov E=    -390.6992955     t=     6707.9
Qu       3786 E=     -387.2484606902 steps=  496 RMS= 0.98302E-03 Markov E=    -390.6992955     t=     6709.6
Qu       3787 E=     5773.5530951478 steps=  741 RMS= 0.98131E-03 Markov E=    -390.6992955     t=     6712.5
Qu       3788 E=     -390.6992850854 steps=  309 RMS= 0.76283E-03 Markov E=    -390.6992955     t=     6713.3
Qu       3789 E=     -377.0842703516 steps=  701 RMS= 0.64108E-03 Markov E=    -390.6992851     t=     6716.0
Qu       3790 E=     -390.6992769786 steps=  411 RMS= 0.87415E-03 Markov E=    -390.6992851     t=     6717.2
Qu       3791 E=     -377.3616158216 steps=  553 RMS= 0.84734E-03 Markov E=    -390.6992770     t=     6719.2
Qu       3792 E=     -383.2877161600 steps=  894 RMS= 0.96868E-03 Markov E=    -390.6992770     t=     6722.9
Qu       3793 E=     -384.3364153363 steps= 1062 RMS= 0.44611E-03 Markov E=    -390.6992770     t=     6727.6
Qu       3794 E=     -390.2949401947 steps=  435 RMS= 0.82042E-03 Markov E=    -390.6992770     t=     6728.9
Qu       3795 E=     -375.9996034756 steps=  495 RMS= 0.90131E-03 Markov E=    -390.6992770     t=     6730.5
Qu       3796 E=     -390.6992919885 steps=  391 RMS= 0.85876E-03 Markov E=    -390.6992770     t=     6731.7
Qu       3797 E=     -379.8201741690 steps=  606 RMS= 0.84923E-03 Markov E=    -390.6992920     t=     6733.9
Qu       3798 E=     -390.6992864608 steps=  373 RMS= 0.86672E-03 Markov E=    -390.6992920     t=     6735.0
Qu       3799 E=     -377.6703491775 steps=  905 RMS= 0.71901E-03 Markov E=    -390.6992865     t=     6738.8
Qu       3800 E=     -381.0423438767 steps=  781 RMS= 0.99385E-03 Markov E=    -390.6992865     t=     6742.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu       3801 E=     -379.4512520307 steps=  661 RMS= 0.74948E-03 Markov E=    -390.6992865     t=     6744.6
Qu       3802 E=     -390.6992857942 steps=  430 RMS= 0.74138E-03 Markov E=    -390.6992865     t=     6745.9
Qu       3803 E=     -379.9229928799 steps=  717 RMS= 0.88755E-03 Markov E=    -390.6992858     t=     6748.8
Qu       3804 E=     -374.9073740861 steps=  686 RMS= 0.95053E-03 Markov E=    -390.6992858     t=     6751.5
Qu       3805 E=     -387.6366156497 steps=  907 RMS= 0.93514E-03 Markov E=    -390.6992858     t=     6755.5
Qu       3806 E=     -375.9740531974 steps=  740 RMS= 0.62053E-03 Markov E=    -390.6992858     t=     6758.5
Qu       3807 E=     -390.2012570248 steps=  340 RMS= 0.96420E-03 Markov E=    -390.6992858     t=     6759.4
WARNING - Quench    3808  did not converge
Qu       3808 E=  1005856.9549554880 steps=10000 RMS=  11.223     Markov E=    -390.6992858     t=     6814.0
Qu       3809 E=     -388.7089765766 steps=  438 RMS= 0.64915E-03 Markov E=    -390.6992858     t=     6815.4
Qu       3810 E=     -381.6390493317 steps= 1043 RMS= 0.81498E-03 Markov E=    -390.6992858     t=     6820.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    3811  did not converge
Qu       3811 E=   968266.1974839363 steps= 5280 RMS= 0.53327E-02 Markov E=    -390.6992858     t=     6849.0
Qu       3812 E=     -373.6890928131 steps=  570 RMS= 0.95813E-03 Markov E=    -390.6992858     t=     6851.1
Qu       3813 E=     -374.0317780872 steps= 1171 RMS= 0.80281E-03 Markov E=    -390.6992858     t=     6856.5
Qu       3814 E=     -379.1403871768 steps=  513 RMS= 0.77556E-03 Markov E=    -390.6992858     t=     6858.2
Qu       3815 E=     2127.1021932617 steps=  759 RMS= 0.99939E-03 Markov E=    -390.6992858     t=     6861.3
Qu       3816 E=     -381.4330041442 steps=  669 RMS= 0.68001E-03 Markov E=    -390.6992858     t=     6863.8
Qu       3817 E=     -386.9709552283 steps=  503 RMS= 0.83032E-03 Markov E=    -390.6992858     t=     6865.5
Qu       3818 E=     -390.6992848907 steps=  405 RMS= 0.98588E-03 Markov E=    -390.6992858     t=     6866.7
Qu       3819 E=     -384.5302518127 steps=  511 RMS= 0.82204E-03 Markov E=    -390.6992849     t=     6868.4
Qu       3820 E=     -380.0209646198 steps=  635 RMS= 0.86802E-03 Markov E=    -390.6992849     t=     6870.9
Qu       3821 E=     -390.6992849432 steps=  319 RMS= 0.93140E-03 Markov E=    -390.6992849     t=     6871.7
Qu       3822 E=     -388.9478713269 steps=  791 RMS= 0.79879E-03 Markov E=    -390.6992849     t=     6875.0
Qu       3823 E=     -376.8008778286 steps=  596 RMS= 0.83418E-03 Markov E=    -390.6992849     t=     6877.1
Qu       3824 E=     -390.6992856884 steps=  414 RMS= 0.83877E-03 Markov E=    -390.6992849     t=     6878.4
Qu       3825 E=     -391.0200325811 steps=  402 RMS= 0.86311E-03 Markov E=    -390.6992857     t=     6879.6
Qu       3826 E=     -378.6666474624 steps=  961 RMS= 0.93990E-03 Markov E=    -391.0200326     t=     6883.8
Qu       3827 E=     -392.0332393386 steps=  255 RMS= 0.99686E-03 Markov E=    -391.0200326     t=     6884.5
Qu       3828 E=     -392.0332559654 steps=  499 RMS= 0.93569E-03 Markov E=    -392.0332393     t=     6886.2
Qu       3829 E=     -381.7941969570 steps=  830 RMS= 0.97843E-03 Markov E=    -392.0332560     t=     6889.5
Qu       3830 E=     -384.1298581692 steps=  657 RMS= 0.74610E-03 Markov E=    -392.0332560     t=     6892.1
Qu       3831 E=     -378.3038914161 steps= 1105 RMS= 0.99963E-03 Markov E=    -392.0332560     t=     6896.9
Qu       3832 E=     -392.3491266317 steps=  398 RMS= 0.85630E-03 Markov E=    -392.0332560     t=     6898.0
Qu       3833 E=     -374.7792131467 steps=  722 RMS= 0.90341E-03 Markov E=    -392.3491266     t=     6900.8
Qu       3834 E=     -384.2367089205 steps=  628 RMS= 0.83831E-03 Markov E=    -392.3491266     t=     6903.2
Qu       3835 E=     -390.0272193386 steps=  397 RMS= 0.95307E-03 Markov E=    -392.3491266     t=     6904.3
Qu       3836 E=     -383.1774917752 steps=  540 RMS= 0.98981E-03 Markov E=    -392.3491266     t=     6906.2
Qu       3837 E=     -380.1602609814 steps=  742 RMS= 0.81081E-03 Markov E=    -392.3491266     t=     6909.2
WARNING - Quench    3838  did not converge
Qu       3838 E=  1877714.8069137930 steps=10000 RMS= 0.19362     Markov E=    -392.3491266     t=     6965.3
Qu       3839 E=     -376.5794693857 steps=  642 RMS= 0.92936E-03 Markov E=    -392.3491266     t=     6967.7
Qu       3840 E=     -383.8103780776 steps=  743 RMS= 0.96345E-03 Markov E=    -392.3491266     t=     6970.8
Qu       3841 E=     2102.9457884732 steps=  481 RMS= 0.65886E-03 Markov E=    -392.3491266     t=     6972.3
Qu       3842 E=     -389.3498319826 steps=  387 RMS= 0.94447E-03 Markov E=    -392.3491266     t=     6973.4
Qu       3843 E=     -391.6515340681 steps=  584 RMS= 0.92720E-03 Markov E=    -389.3498320     t=     6975.6
Qu       3844 E=     -386.5082552701 steps=  382 RMS= 0.84017E-03 Markov E=    -391.6515341     t=     6976.8
Qu       3845 E=     -382.1183627301 steps=  597 RMS= 0.96737E-03 Markov E=    -391.6515341     t=     6979.0
Qu       3846 E=     -384.8061841306 steps=  705 RMS= 0.91522E-03 Markov E=    -391.6515341     t=     6981.8
Qu       3847 E=     -391.2113080461 steps=  573 RMS= 0.87473E-03 Markov E=    -391.6515341     t=     6983.8
Qu       3848 E=     -391.6515307744 steps=  419 RMS= 0.92177E-03 Markov E=    -391.6515341     t=     6985.1
Qu       3849 E=     -378.9699090669 steps=  577 RMS= 0.97036E-03 Markov E=    -391.6515308     t=     6987.3
Qu       3850 E=     -376.3398241665 steps=  529 RMS= 0.84922E-03 Markov E=    -391.6515308     t=     6989.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu       3851 E=     -380.2602200224 steps=  581 RMS= 0.77250E-03 Markov E=    -391.6515308     t=     6991.2
Qu       3852 E=     -387.3972173681 steps=  437 RMS= 0.99396E-03 Markov E=    -391.6515308     t=     6992.5
Qu       3853 E=     -389.8806702898 steps=  543 RMS= 0.89865E-03 Markov E=    -391.6515308     t=     6994.5
Qu       3854 E=     -381.7034996727 steps=  686 RMS= 0.97643E-03 Markov E=    -389.8806703     t=     6997.2
Qu       3855 E=     -383.0500255432 steps=  601 RMS= 0.82915E-03 Markov E=    -389.8806703     t=     6999.4
Qu       3856 E=     -381.3392800468 steps=  916 RMS= 0.87403E-03 Markov E=    -389.8806703     t=     7003.2
Qu       3857 E=     -378.4192444649 steps=  756 RMS= 0.78905E-03 Markov E=    -381.3392800     t=     7006.3
Qu       3858 E=     -381.5375497510 steps=  612 RMS= 0.99229E-03 Markov E=    -381.3392800     t=     7008.6
Qu       3859 E=     -381.5374656512 steps=  381 RMS= 0.82500E-03 Markov E=    -381.5375498     t=     7009.7
Qu       3860 E=     3292.5713223822 steps=  967 RMS= 0.58824E-03 Markov E=    -381.5374657     t=     7013.9
Qu       3861 E=     -379.4415345103 steps=  630 RMS= 0.98171E-03 Markov E=    -381.5374657     t=     7016.2
Qu       3862 E=     -379.3408124498 steps=  731 RMS= 0.64739E-03 Markov E=    -381.5374657     t=     7019.1
Qu       3863 E=     -371.0654305201 steps=  617 RMS= 0.85953E-03 Markov E=    -381.5374657     t=     7021.4
Qu       3864 E=     -380.3405144732 steps=  528 RMS= 0.63632E-03 Markov E=    -381.5374657     t=     7023.3
Qu       3865 E=     -379.0325038486 steps=  590 RMS= 0.88222E-03 Markov E=    -380.3405145     t=     7025.4
Qu       3866 E=     -380.3404868411 steps=  606 RMS= 0.98382E-03 Markov E=    -380.3405145     t=     7027.6
Qu       3867 E=     -380.5825187565 steps=  596 RMS= 0.79237E-03 Markov E=    -380.3404868     t=     7029.7
Qu       3868 E=     -380.5828825449 steps=  486 RMS= 0.83379E-03 Markov E=    -380.5825188     t=     7031.3
Qu       3869 E=     -380.5826289643 steps=  396 RMS= 0.95052E-03 Markov E=    -380.5828825     t=     7032.4
Qu       3870 E=     -380.5129705111 steps=  544 RMS= 0.92432E-03 Markov E=    -380.5826290     t=     7034.2
Qu       3871 E=     -380.5128540651 steps=  484 RMS= 0.93045E-03 Markov E=    -380.5129705     t=     7035.7
Qu       3872 E=     -380.5829030507 steps=  579 RMS= 0.90013E-03 Markov E=    -380.5128541     t=     7037.8
Qu       3873 E=     -374.0399492381 steps=  592 RMS= 0.90746E-03 Markov E=    -380.5829031     t=     7039.9
Qu       3874 E=     -371.6299078649 steps= 1008 RMS= 0.65310E-03 Markov E=    -380.5829031     t=     7044.1
Qu       3875 E=     2107.9503119578 steps=  888 RMS= 0.78764E-03 Markov E=    -380.5829031     t=     7047.8
Qu       3876 E=     -380.5828065645 steps=  489 RMS= 0.96731E-03 Markov E=    -380.5829031     t=     7049.4
Qu       3877 E=     -380.5826631401 steps=  546 RMS= 0.87270E-03 Markov E=    -380.5828066     t=     7051.2
Qu       3878 E=     -380.5123484875 steps=  655 RMS= 0.91480E-03 Markov E=    -380.5826631     t=     7053.7
Qu       3879 E=     -380.5129253243 steps=  413 RMS= 0.91693E-03 Markov E=    -380.5123485     t=     7054.9
Qu       3880 E=     -380.5946539608 steps=  715 RMS= 0.74243E-03 Markov E=    -380.5129253     t=     7057.6
Qu       3881 E=     -380.5948535771 steps=  497 RMS= 0.98598E-03 Markov E=    -380.5946540     t=     7059.2
Qu       3882 E=     -380.5829050103 steps=  739 RMS= 0.77982E-03 Markov E=    -380.5948536     t=     7062.0
Qu       3883 E=     -380.5829202423 steps=  729 RMS= 0.79810E-03 Markov E=    -380.5829050     t=     7064.9
Qu       3884 E=     -380.5824658273 steps=  455 RMS= 0.93806E-03 Markov E=    -380.5829202     t=     7066.3
Qu       3885 E=     -380.5827507090 steps=  657 RMS= 0.70664E-03 Markov E=    -380.5824658     t=     7068.8
Qu       3886 E=     -380.5828659538 steps=  732 RMS= 0.83554E-03 Markov E=    -380.5827507     t=     7071.6
Qu       3887 E=     -378.1949150895 steps=  809 RMS= 0.98278E-03 Markov E=    -380.5828660     t=     7074.9
Qu       3888 E=     -380.5948763418 steps=  739 RMS= 0.59802E-03 Markov E=    -380.5828660     t=     7077.7
Qu       3889 E=     -374.8700530250 steps=  695 RMS= 0.94240E-03 Markov E=    -380.5948763     t=     7080.2
Qu       3890 E=     -369.9717725157 steps=  657 RMS= 0.98909E-03 Markov E=    -380.5948763     t=     7082.8
Qu       3891 E=     -380.5948317653 steps=  713 RMS= 0.91336E-03 Markov E=    -380.5948763     t=     7085.5
Qu       3892 E=     -369.7966815294 steps=  768 RMS= 0.75985E-03 Markov E=    -380.5948318     t=     7088.4
Qu       3893 E=     -380.5948998852 steps=  546 RMS= 0.97814E-03 Markov E=    -380.5948318     t=     7090.2
Qu       3894 E=     -380.5947212033 steps=  503 RMS= 0.94329E-03 Markov E=    -380.5948999     t=     7091.9
Qu       3895 E=     -382.8624600439 steps=  798 RMS= 0.85139E-03 Markov E=    -380.5947212     t=     7095.1
Qu       3896 E=     -382.8623791031 steps=  504 RMS= 0.94108E-03 Markov E=    -382.8624600     t=     7096.8
Qu       3897 E=     -383.0453295824 steps=  825 RMS= 0.53275E-03 Markov E=    -382.8623791     t=     7100.1
WARNING - Quench    3898  did not converge
Qu       3898 E=  1066452.6138735530 steps=10000 RMS= 0.84185E-01 Markov E=    -383.0453296     t=     7154.6
Qu       3899 E=     -383.0455402335 steps=  619 RMS= 0.82065E-03 Markov E=    -383.0453296     t=     7156.9
Qu       3900 E=     -383.0042425059 steps=  751 RMS= 0.97177E-03 Markov E=    -383.0455402     t=     7159.9
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu       3901 E=     -383.0042045458 steps=  488 RMS= 0.89783E-03 Markov E=    -383.0042425     t=     7161.5
Qu       3902 E=     -375.3543314806 steps=  732 RMS= 0.68032E-03 Markov E=    -383.0042045     t=     7164.4
Qu       3903 E=     -383.0042222235 steps=  577 RMS= 0.67109E-03 Markov E=    -383.0042045     t=     7166.5
Qu       3904 E=     -382.8180279120 steps=  765 RMS= 0.89683E-03 Markov E=    -383.0042222     t=     7169.6
Qu       3905 E=     -384.5658495078 steps=  667 RMS= 0.97156E-03 Markov E=    -383.0042222     t=     7171.7
Qu       3906 E=     -384.3455278054 steps=  549 RMS= 0.94153E-03 Markov E=    -384.5658495     t=     7173.4
Qu       3907 E=     -377.7146708960 steps=  920 RMS= 0.72468E-03 Markov E=    -384.3455278     t=     7176.5
Qu       3908 E=     -377.2706937949 steps=  496 RMS= 0.88823E-03 Markov E=    -384.3455278     t=     7177.9
WARNING - Quench    3909  did not converge
Qu       3909 E=   418961.1205322897 steps=10000 RMS= 0.81926E-02 Markov E=    -384.3455278     t=     7220.4
Qu       3910 E=     -384.3457471749 steps=  512 RMS= 0.89173E-03 Markov E=    -384.3455278     t=     7221.8
Qu       3911 E=     -384.3456674657 steps=  475 RMS= 0.97928E-03 Markov E=    -384.3457472     t=     7223.1
Qu       3912 E=     -384.3457544380 steps=  677 RMS= 0.72443E-03 Markov E=    -384.3456675     t=     7225.3
Qu       3913 E=     -384.3457014439 steps=  472 RMS= 0.81002E-03 Markov E=    -384.3457544     t=     7226.6
Qu       3914 E=     -384.3457452550 steps=  571 RMS= 0.78340E-03 Markov E=    -384.3457014     t=     7228.3
Qu       3915 E=     -384.3456225213 steps=  403 RMS= 0.92013E-03 Markov E=    -384.3457453     t=     7229.4
Qu       3916 E=     -380.3319877958 steps=  526 RMS= 0.97826E-03 Markov E=    -384.3456225     t=     7230.9
Qu       3917 E=     -384.3457025355 steps=  475 RMS= 0.77859E-03 Markov E=    -384.3456225     t=     7232.2
Qu       3918 E=     -384.3457030252 steps=  775 RMS= 0.92121E-03 Markov E=    -384.3457025     t=     7234.8
Qu       3919 E=     -384.3457422934 steps=  489 RMS= 0.90854E-03 Markov E=    -384.3457030     t=     7236.2
Qu       3920 E=     -384.5659213113 steps=  486 RMS= 0.90687E-03 Markov E=    -384.3457423     t=     7237.6
Qu       3921 E=     -384.5658925329 steps=  605 RMS= 0.63223E-03 Markov E=    -384.5659213     t=     7239.5
Qu       3922 E=     -383.2307069166 steps= 1230 RMS= 0.72410E-03 Markov E=    -384.5658925     t=     7244.1
Qu       3923 E=     -385.4510216000 steps=  431 RMS= 0.82045E-03 Markov E=    -384.5658925     t=     7245.2
Qu       3924 E=     -385.3955160131 steps=  721 RMS= 0.93946E-03 Markov E=    -385.4510216     t=     7247.7
Qu       3925 E=     -385.3951691733 steps=  443 RMS= 0.94054E-03 Markov E=    -385.3955160     t=     7248.9
Qu       3926 E=     -381.8807207762 steps=  931 RMS= 0.90196E-03 Markov E=    -385.3951692     t=     7252.2
Qu       3927 E=     -385.3957450419 steps=  569 RMS= 0.64341E-03 Markov E=    -385.3951692     t=     7254.0
Qu       3928 E=     -385.4510711589 steps=  680 RMS= 0.92430E-03 Markov E=    -385.3957450     t=     7256.1
Qu       3929 E=     -385.2089260244 steps=  778 RMS= 0.75643E-03 Markov E=    -385.4510712     t=     7258.7
Qu       3930 E=     -385.4510773799 steps=  600 RMS= 0.94714E-03 Markov E=    -385.4510712     t=     7260.5
Qu       3931 E=     -385.4510802527 steps=  452 RMS= 0.90002E-03 Markov E=    -385.4510774     t=     7261.8
Qu       3932 E=     -381.1787119710 steps= 1177 RMS= 0.88028E-03 Markov E=    -385.4510803     t=     7266.2
Qu       3933 E=     -385.2088493478 steps=  473 RMS= 0.79814E-03 Markov E=    -385.4510803     t=     7267.5
Qu       3934 E=     -385.2088041044 steps=  661 RMS= 0.87642E-03 Markov E=    -385.4510803     t=     7269.6
Qu       3935 E=     -385.3956694273 steps=  467 RMS= 0.88074E-03 Markov E=    -385.4510803     t=     7270.9
Qu       3936 E=     -385.3957335169 steps=  498 RMS= 0.75760E-03 Markov E=    -385.3956694     t=     7272.3
Qu       3937 E=     -385.2089230183 steps=  527 RMS= 0.98861E-03 Markov E=    -385.3957335     t=     7273.9
Qu       3938 E=     -385.4511143437 steps=  584 RMS= 0.85057E-03 Markov E=    -385.2089230     t=     7275.7
Qu       3939 E=     -385.4510414713 steps=  406 RMS= 0.99379E-03 Markov E=    -385.4511143     t=     7276.7
Qu       3940 E=     -385.4508686527 steps=  530 RMS= 0.97720E-03 Markov E=    -385.4510415     t=     7278.3
Qu       3941 E=     -385.4510610400 steps=  474 RMS= 0.66369E-03 Markov E=    -385.4508687     t=     7279.6
Qu       3942 E=     -381.1482194863 steps=  543 RMS= 0.84562E-03 Markov E=    -385.4510610     t=     7281.3
Qu       3943 E=     -385.4509551552 steps=  643 RMS= 0.81543E-03 Markov E=    -385.4510610     t=     7283.4
Qu       3944 E=     -371.2081868528 steps=  679 RMS= 0.94372E-03 Markov E=    -385.4509552     t=     7285.4
Qu       3945 E=     3278.4148122368 steps=  988 RMS= 0.70918E-03 Markov E=    -385.4509552     t=     7289.0
Qu       3946 E=     -385.4509268305 steps=  670 RMS= 0.90583E-03 Markov E=    -385.4509552     t=     7291.1
Qu       3947 E=     -376.3803594878 steps=  733 RMS= 0.79834E-03 Markov E=    -385.4509268     t=     7293.6
Qu       3948 E=     -374.2939288376 steps=  701 RMS= 0.96930E-03 Markov E=    -385.4509268     t=     7295.7
Qu       3949 E=     -385.2088066771 steps=  553 RMS= 0.88818E-03 Markov E=    -385.4509268     t=     7297.4
WARNING - Quench    3950  did not converge
Qu       3950 E=  1731887.3282898320 steps=10000 RMS= 0.16118     Markov E=    -385.2088067     t=     7341.0
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       3951 E=     -385.3954321436 steps=  753 RMS= 0.62283E-03 Markov E=    -385.2088067     t=     7343.6
Qu       3952 E=     -385.6164861372 steps=  822 RMS= 0.93320E-03 Markov E=    -385.3954321     t=     7346.4
Qu       3953 E=     -385.6164033298 steps=  491 RMS= 0.89399E-03 Markov E=    -385.6164861     t=     7347.8
Qu       3954 E=     -382.4371161946 steps=  825 RMS= 0.98007E-03 Markov E=    -385.6164033     t=     7350.6
Qu       3955 E=     -373.5120894697 steps=  619 RMS= 0.92167E-03 Markov E=    -385.6164033     t=     7352.7
Qu       3956 E=     -385.4218909560 steps=  858 RMS= 0.83170E-03 Markov E=    -385.6164033     t=     7355.7
Qu       3957 E=     -385.4218583026 steps=  726 RMS= 0.78058E-03 Markov E=    -385.4218910     t=     7358.1
Qu       3958 E=     -385.4218681793 steps=  705 RMS= 0.81846E-03 Markov E=    -385.4218583     t=     7360.3
Qu       3959 E=     -385.6034758942 steps=  678 RMS= 0.81799E-03 Markov E=    -385.4218682     t=     7362.5
Qu       3960 E=     -385.6035121568 steps=  578 RMS= 0.62597E-03 Markov E=    -385.6034759     t=     7364.3
Qu       3961 E=     -385.4218057822 steps=  532 RMS= 0.87162E-03 Markov E=    -385.6035122     t=     7365.9
Qu       3962 E=     -370.0746900000 steps=  613 RMS= 0.80691E-03 Markov E=    -385.4218058     t=     7367.7
Qu       3963 E=     -382.1372269601 steps=  679 RMS= 0.83362E-03 Markov E=    -385.4218058     t=     7369.9
Qu       3964 E=     -385.6034664923 steps=  809 RMS= 0.99707E-03 Markov E=    -385.4218058     t=     7372.7
Qu       3965 E=     -385.4218896742 steps=  601 RMS= 0.68575E-03 Markov E=    -385.6034665     t=     7374.5
Qu       3966 E=     -382.6279496899 steps=  703 RMS= 0.81403E-03 Markov E=    -385.4218897     t=     7376.9
Qu       3967 E=     -385.4215842923 steps=  557 RMS= 0.92168E-03 Markov E=    -385.4218897     t=     7378.5
Qu       3968 E=     -385.4218749417 steps=  552 RMS= 0.66527E-03 Markov E=    -385.4215843     t=     7380.2
Qu       3969 E=     -381.2639675062 steps=  599 RMS= 0.99652E-03 Markov E=    -385.4218749     t=     7382.0
Qu       3970 E=     -385.4218264623 steps=  489 RMS= 0.93111E-03 Markov E=    -385.4218749     t=     7383.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    3971  did not converge
Qu       3971 E=  1731887.9140241070 steps= 8907 RMS= 0.75363E-02 Markov E=    -385.4218265     t=     7422.6
Qu       3972 E=     -384.8253635227 steps= 1015 RMS= 0.86623E-03 Markov E=    -385.4218265     t=     7426.2
Qu       3973 E=     -386.4947771096 steps=  716 RMS= 0.46069E-03 Markov E=    -384.8253635     t=     7428.6
Qu       3974 E=     -386.2876161936 steps=  664 RMS= 0.91476E-03 Markov E=    -386.4947771     t=     7430.7
Qu       3975 E=     -386.4828758014 steps=  654 RMS= 0.75924E-03 Markov E=    -386.4947771     t=     7432.8
Qu       3976 E=     -386.4828902615 steps=  630 RMS= 0.97142E-03 Markov E=    -386.4828758     t=     7434.8
Qu       3977 E=     -386.4827516366 steps=  697 RMS= 0.99164E-03 Markov E=    -386.4828903     t=     7437.1
Qu       3978 E=     -386.4938544615 steps=  669 RMS= 0.95351E-03 Markov E=    -386.4827516     t=     7439.3
Qu       3979 E=     -386.4937932706 steps=  747 RMS= 0.99254E-03 Markov E=    -386.4938545     t=     7441.8
Qu       3980 E=     -384.7261150153 steps=  871 RMS= 0.78864E-03 Markov E=    -386.4937933     t=     7444.9
Qu       3981 E=     -386.4921456051 steps=  615 RMS= 0.92525E-03 Markov E=    -386.4937933     t=     7446.8
Qu       3982 E=     -386.4947843709 steps=  756 RMS= 0.92871E-03 Markov E=    -386.4921456     t=     7449.5
Qu       3983 E=     -376.9965507513 steps=  866 RMS= 0.84681E-03 Markov E=    -386.4947844     t=     7452.5
Qu       3984 E=     -386.4944609174 steps=  665 RMS= 0.92294E-03 Markov E=    -386.4947844     t=     7454.7
Qu       3985 E=     -386.2876093734 steps=  689 RMS= 0.95556E-03 Markov E=    -386.4944609     t=     7456.9
Qu       3986 E=     -386.2872323748 steps=  753 RMS= 0.83047E-03 Markov E=    -386.2876094     t=     7459.4
Qu       3987 E=     -386.4828183133 steps=  592 RMS= 0.98456E-03 Markov E=    -386.2872324     t=     7461.2
Qu       3988 E=     2986.7721175673 steps= 1147 RMS= 0.97699E-03 Markov E=    -386.4828183     t=     7465.5
Qu       3989 E=     -379.4523029041 steps=  811 RMS= 0.93354E-03 Markov E=    -386.4828183     t=     7468.3
Qu       3990 E=     -386.4929719692 steps=  740 RMS= 0.91883E-03 Markov E=    -386.4828183     t=     7470.8
Qu       3991 E=     -371.4834090401 steps=  797 RMS= 0.93660E-03 Markov E=    -386.4929720     t=     7473.5
Qu       3992 E=     -386.4827316755 steps=  672 RMS= 0.94920E-03 Markov E=    -386.4929720     t=     7475.7
Qu       3993 E=     -386.2876217042 steps=  500 RMS= 0.79288E-03 Markov E=    -386.4827317     t=     7477.1
Qu       3994 E=     -378.7774917333 steps=  880 RMS= 0.86265E-03 Markov E=    -386.2876217     t=     7480.1
Qu       3995 E=     -379.4291731602 steps=  798 RMS= 0.98356E-03 Markov E=    -386.2876217     t=     7482.8
Qu       3996 E=     -380.3466038162 steps=  720 RMS= 0.82223E-03 Markov E=    -386.2876217     t=     7485.0
Qu       3997 E=     -386.2876132487 steps=  649 RMS= 0.84712E-03 Markov E=    -386.2876217     t=     7487.1
Qu       3998 E=     -386.4829447041 steps=  747 RMS= 0.49419E-03 Markov E=    -386.2876132     t=     7489.6
Qu       3999 E=     -384.7270483324 steps=  638 RMS= 0.90881E-03 Markov E=    -386.4829447     t=     7491.7
Qu       4000 E=     -383.6841674042 steps=  413 RMS= 0.92559E-03 Markov E=    -384.7270483     t=     7492.7
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       4001 E=     -386.4829108393 steps=  628 RMS= 0.96220E-03 Markov E=    -384.7270483     t=     7494.8
Qu       4002 E=     -376.7664892725 steps=  821 RMS= 0.95653E-03 Markov E=    -386.4829108     t=     7497.5
Qu       4003 E=     -386.4828764809 steps=  452 RMS= 0.73910E-03 Markov E=    -386.4829108     t=     7498.7
Qu       4004 E=     -372.9107311911 steps=  590 RMS= 0.96750E-03 Markov E=    -386.4828765     t=     7500.4
Qu       4005 E=     -386.4826384687 steps=  682 RMS= 0.87328E-03 Markov E=    -386.4828765     t=     7502.6
Qu       4006 E=     -379.5537555779 steps=  666 RMS= 0.99829E-03 Markov E=    -386.4826385     t=     7504.8
Qu       4007 E=     -384.7269871702 steps=  587 RMS= 0.95480E-03 Markov E=    -386.4826385     t=     7506.6
Qu       4008 E=     -386.0665803334 steps=  556 RMS= 0.93081E-03 Markov E=    -386.4826385     t=     7508.3
Qu       4009 E=     -386.0976117347 steps=  639 RMS= 0.84909E-03 Markov E=    -386.0665803     t=     7510.3
Qu       4010 E=     -385.8396012475 steps=  545 RMS= 0.85722E-03 Markov E=    -386.0976117     t=     7511.9
Qu       4011 E=     -386.2876512917 steps=  801 RMS= 0.88756E-03 Markov E=    -385.8396012     t=     7514.6
Qu       4012 E=     -386.4829391744 steps=  736 RMS= 0.96009E-03 Markov E=    -386.2876513     t=     7517.1
Qu       4013 E=     -386.2876523386 steps= 1032 RMS= 0.89350E-03 Markov E=    -386.4829392     t=     7520.8
Qu       4014 E=     -383.5354132161 steps=  732 RMS= 0.80332E-03 Markov E=    -386.2876523     t=     7523.3
Qu       4015 E=     -379.6980747681 steps=  631 RMS= 0.92986E-03 Markov E=    -386.2876523     t=     7525.3
Qu       4016 E=     -379.6619324420 steps=  718 RMS= 0.97386E-03 Markov E=    -386.2876523     t=     7527.6
Qu       4017 E=     -386.4828849491 steps=  490 RMS= 0.93025E-03 Markov E=    -386.2876523     t=     7529.0
Qu       4018 E=     -386.2876269706 steps=  527 RMS= 0.90348E-03 Markov E=    -386.4828849     t=     7530.6
Qu       4019 E=     -386.2874353330 steps=  738 RMS= 0.89990E-03 Markov E=    -386.2876270     t=     7533.0
Qu       4020 E=     -386.2875925337 steps=  667 RMS= 0.95013E-03 Markov E=    -386.2874353     t=     7535.1
Qu       4021 E=     -386.4947088642 steps=  751 RMS= 0.96161E-03 Markov E=    -386.2875925     t=     7537.6
Qu       4022 E=     -387.1077242253 steps=  795 RMS= 0.76488E-03 Markov E=    -386.4947089     t=     7540.4
Qu       4023 E=     -379.4540877796 steps=  632 RMS= 0.56225E-03 Markov E=    -387.1077242     t=     7542.3
Qu       4024 E=     -381.8256226056 steps=  728 RMS= 0.97247E-03 Markov E=    -387.1077242     t=     7544.7
Qu       4025 E=     -387.9417166116 steps=  698 RMS= 0.81840E-03 Markov E=    -387.1077242     t=     7547.0
Qu       4026 E=     -380.3028166113 steps=  587 RMS= 0.78576E-03 Markov E=    -387.9417166     t=     7548.8
Qu       4027 E=     -382.4803690864 steps=  769 RMS= 0.59680E-03 Markov E=    -387.9417166     t=     7551.4
Qu       4028 E=     -387.9416942416 steps=  770 RMS= 0.89336E-03 Markov E=    -387.9417166     t=     7554.0
Qu       4029 E=     -387.9417274395 steps=  927 RMS= 0.83274E-03 Markov E=    -387.9416942     t=     7557.3
Qu       4030 E=     -374.3462621741 steps=  605 RMS= 0.98519E-03 Markov E=    -387.9417274     t=     7559.2
Qu       4031 E=     -387.1077236850 steps=  880 RMS= 0.92622E-03 Markov E=    -387.9417274     t=     7562.4
Qu       4032 E=     -381.7617585738 steps=  664 RMS= 0.96836E-03 Markov E=    -387.9417274     t=     7564.4
Qu       4033 E=     -392.8257159489 steps=  380 RMS= 0.99879E-03 Markov E=    -387.9417274     t=     7565.4
Qu       4034 E=     -392.5609762540 steps=  417 RMS= 0.99151E-03 Markov E=    -392.8257159     t=     7566.6
Qu       4035 E=     -383.9781367914 steps=  508 RMS= 0.83605E-03 Markov E=    -392.8257159     t=     7568.1
Qu       4036 E=     -392.8257412454 steps=  612 RMS= 0.92664E-03 Markov E=    -392.8257159     t=     7570.1
Qu       4037 E=     -388.2122423956 steps=  498 RMS= 0.91024E-03 Markov E=    -392.8257412     t=     7571.5
Qu       4038 E=     -380.9327757242 steps=  644 RMS= 0.95392E-03 Markov E=    -392.8257412     t=     7573.6
Qu       4039 E=     -387.1138164791 steps=  609 RMS= 0.86494E-03 Markov E=    -392.8257412     t=     7575.5
Qu       4040 E=     2987.0383079365 steps=  876 RMS= 0.81241E-03 Markov E=    -392.8257412     t=     7578.6
Qu       4041 E=     -385.5387299403 steps=  751 RMS= 0.65514E-03 Markov E=    -392.8257412     t=     7581.2
Qu       4042 E=     -385.5387449374 steps=  709 RMS= 0.54544E-03 Markov E=    -392.8257412     t=     7583.5
Qu       4043 E=     -381.2636691478 steps=  778 RMS= 0.93605E-03 Markov E=    -392.8257412     t=     7586.0
Qu       4044 E=     -375.3530577119 steps=  704 RMS= 0.99372E-03 Markov E=    -392.8257412     t=     7588.3
Qu       4045 E=     -376.6780852254 steps=  721 RMS= 0.96779E-03 Markov E=    -392.8257412     t=     7590.7
Qu       4046 E=     -386.1581700893 steps=  729 RMS= 0.91429E-03 Markov E=    -392.8257412     t=     7593.2
Qu       4047 E=     -378.4642558340 steps=  917 RMS= 0.83808E-03 Markov E=    -392.8257412     t=     7596.4
Qu       4048 E=     -385.5387169591 steps=  606 RMS= 0.92359E-03 Markov E=    -392.8257412     t=     7598.4
Qu       4049 E=     -380.7986799102 steps=  669 RMS= 0.77585E-03 Markov E=    -385.5387170     t=     7600.6
Qu       4050 E=     -380.8399176650 steps=  680 RMS= 0.55892E-03 Markov E=    -385.5387170     t=     7602.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       4051 E=     -380.7987327375 steps=  558 RMS= 0.56574E-03 Markov E=    -385.5387170     t=     7604.5
Qu       4052 E=     -378.3056004317 steps=  601 RMS= 0.94983E-03 Markov E=    -385.5387170     t=     7606.3
Qu       4053 E=     -380.8497035923 steps=  608 RMS= 0.90319E-03 Markov E=    -385.5387170     t=     7608.2
Qu       4054 E=     -387.1605310206 steps=  819 RMS= 0.99255E-03 Markov E=    -385.5387170     t=     7611.0
Qu       4055 E=     -385.4218277382 steps=  753 RMS= 0.81082E-03 Markov E=    -387.1605310     t=     7613.5
Qu       4056 E=     -382.1557395120 steps=  528 RMS= 0.88472E-03 Markov E=    -387.1605310     t=     7615.1
Qu       4057 E=     -387.1605460395 steps=  617 RMS= 0.77114E-03 Markov E=    -387.1605310     t=     7617.0
Qu       4058 E=     -376.5269324221 steps= 1148 RMS= 0.96519E-03 Markov E=    -387.1605460     t=     7621.1
Qu       4059 E=     -379.4106424514 steps=  885 RMS= 0.81998E-03 Markov E=    -387.1605460     t=     7624.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4060  did not converge
Qu       4060 E=   417285.9915524345 steps=  238 RMS=  19268.     Markov E=    -387.1605460     t=     7626.1
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu       4061 E=     -385.9814079317 steps=  743 RMS= 0.85328E-03 Markov E=    -387.1605460     t=     7628.6
Qu       4062 E=     -375.5214388639 steps=  543 RMS= 0.78815E-03 Markov E=    -385.9814079     t=     7630.2
Qu       4063 E=     -385.1267391098 steps=  760 RMS= 0.85023E-03 Markov E=    -385.9814079     t=     7632.8
Qu       4064 E=     -372.3890427753 steps=  861 RMS= 0.98796E-03 Markov E=    -385.1267391     t=     7635.7
Qu       4065 E=     -383.9885156748 steps=  489 RMS= 0.91237E-03 Markov E=    -385.1267391     t=     7637.2
Qu       4066 E=     -384.1880005298 steps=  711 RMS= 0.84202E-03 Markov E=    -383.9885157     t=     7639.6
Qu       4067 E=     -365.8972037593 steps=  622 RMS= 0.78588E-03 Markov E=    -384.1880005     t=     7641.5
Qu       4068 E=     -382.3215733186 steps=  517 RMS= 0.93870E-03 Markov E=    -384.1880005     t=     7643.1
Qu       4069 E=     -386.7395425521 steps=  481 RMS= 0.86148E-03 Markov E=    -382.3215733     t=     7644.5
Qu       4070 E=     -373.2769375090 steps=  666 RMS= 0.93253E-03 Markov E=    -386.7395426     t=     7646.7
Qu       4071 E=     -386.7395331447 steps=  681 RMS= 0.81102E-03 Markov E=    -386.7395426     t=     7649.0
Qu       4072 E=     -373.5988618178 steps=  445 RMS= 0.91281E-03 Markov E=    -386.7395331     t=     7650.3
Qu       4073 E=   148962.4597377029 steps= 6291 RMS= 0.68509E-03 Markov E=    -386.7395331     t=     7677.3
Qu       4074 E=     -386.8315201139 steps=  661 RMS= 0.92550E-03 Markov E=    -386.7395331     t=     7679.4
Qu       4075 E=     -367.7134701666 steps=  879 RMS= 0.62261E-03 Markov E=    -386.8315201     t=     7682.3
Qu       4076 E=     -373.4998613116 steps=  763 RMS= 0.58289E-03 Markov E=    -386.8315201     t=     7684.9
Qu       4077 E=     -375.0183396585 steps= 1057 RMS= 0.78464E-03 Markov E=    -386.8315201     t=     7688.7
Qu       4078 E=     -386.8315548423 steps=  550 RMS= 0.90686E-03 Markov E=    -386.8315201     t=     7690.3
WARNING - Quench    4079  did not converge
Qu       4079 E=  1163048.8493945730 steps=10000 RMS= 0.51376     Markov E=    -386.8315548     t=     7734.9
Qu       4080 E=     -382.6739138099 steps=  339 RMS= 0.87904E-03 Markov E=    -386.8315548     t=     7735.8
Qu       4081 E=     -387.1831504667 steps=  763 RMS= 0.92311E-03 Markov E=    -386.8315548     t=     7738.4
Qu       4082 E=     -375.0447302571 steps=  831 RMS= 0.85254E-03 Markov E=    -387.1831505     t=     7741.1
Qu       4083 E=     -389.5998670946 steps=  317 RMS= 0.69709E-03 Markov E=    -387.1831505     t=     7741.9
Qu       4084 E=     -387.1831273436 steps=  476 RMS= 0.99651E-03 Markov E=    -389.5998671     t=     7743.3
Qu       4085 E=     -385.3114064806 steps=  991 RMS= 0.98211E-03 Markov E=    -387.1831273     t=     7746.7
Qu       4086 E=     -374.7411445568 steps=  773 RMS= 0.98257E-03 Markov E=    -387.1831273     t=     7749.2
Qu       4087 E=     -374.4883784534 steps= 1091 RMS= 0.79609E-03 Markov E=    -387.1831273     t=     7753.1
Qu       4088 E=     -381.5914553195 steps=  689 RMS= 0.79538E-03 Markov E=    -387.1831273     t=     7755.4
Qu       4089 E=     -388.1958621034 steps=  388 RMS= 0.91105E-03 Markov E=    -387.1831273     t=     7756.4
Qu       4090 E=     -389.9075113867 steps=  738 RMS= 0.99722E-03 Markov E=    -388.1958621     t=     7758.9
Qu       4091 E=     -377.4367467646 steps=  588 RMS= 0.99107E-03 Markov E=    -389.9075114     t=     7760.8
Qu       4092 E=     -384.1763372461 steps=  718 RMS= 0.57904E-03 Markov E=    -389.9075114     t=     7763.2
Qu       4093 E=     -377.5234540526 steps= 1019 RMS= 0.86257E-03 Markov E=    -384.1763372     t=     7766.9
Qu       4094 E=     -373.9776401599 steps=  880 RMS= 0.54715E-03 Markov E=    -384.1763372     t=     7769.8
Qu       4095 E=     -384.1763388270 steps=  596 RMS= 0.81543E-03 Markov E=    -384.1763372     t=     7771.7
Qu       4096 E=     -374.3429552365 steps=  741 RMS= 0.93322E-03 Markov E=    -384.1763388     t=     7774.1
WARNING - Quench    4097  did not converge
Qu       4097 E=  1021190.7799269770 steps=10000 RMS=  1.0594     Markov E=    -384.1763388     t=     7818.1
Qu       4098 E=     -378.5620375135 steps=  836 RMS= 0.96280E-03 Markov E=    -384.1763388     t=     7820.9
Qu       4099 E=     -382.9188515882 steps=  429 RMS= 0.86035E-03 Markov E=    -384.1763388     t=     7822.1
Qu       4100 E=     -384.1762772919 steps=  710 RMS= 0.97239E-03 Markov E=    -384.1763388     t=     7824.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       4101 E=     -383.9008495904 steps=  543 RMS= 0.83598E-03 Markov E=    -384.1762773     t=     7826.1
Qu       4102 E=     -374.8877023944 steps=  865 RMS= 0.90681E-03 Markov E=    -383.9008496     t=     7829.1
Qu       4103 E=     -385.0216730935 steps= 1194 RMS= 0.84980E-03 Markov E=    -383.9008496     t=     7833.5
Qu       4104 E=     -374.6189267606 steps= 1221 RMS= 0.78602E-03 Markov E=    -385.0216731     t=     7838.0
Qu       4105 E=     -385.0216512065 steps=  747 RMS= 0.75044E-03 Markov E=    -385.0216731     t=     7840.5
Qu       4106 E=     -387.0925416795 steps=  765 RMS= 0.63221E-03 Markov E=    -385.0216512     t=     7843.1
Qu       4107 E=     -387.0926039690 steps=  408 RMS= 0.90268E-03 Markov E=    -387.0925417     t=     7844.2
Qu       4108 E=     -386.6174313782 steps=  601 RMS= 0.52534E-03 Markov E=    -387.0926040     t=     7846.1
Qu       4109 E=     -386.6174230864 steps=  585 RMS= 0.83247E-03 Markov E=    -386.6174314     t=     7848.2
Qu       4110 E=     -371.3731633546 steps=  671 RMS= 0.72142E-03 Markov E=    -386.6174231     t=     7850.7
Qu       4111 E=     -374.9231115112 steps= 1003 RMS= 0.82509E-03 Markov E=    -386.6174231     t=     7854.9
Qu       4112 E=     -386.7213384406 steps=  750 RMS= 0.93918E-03 Markov E=    -386.6174231     t=     7858.0
Qu       4113 E=     -373.7440562195 steps=  612 RMS= 0.84592E-03 Markov E=    -386.7213384     t=     7860.2
Qu       4114 E=     -382.5028912161 steps=  786 RMS= 0.87079E-03 Markov E=    -386.7213384     t=     7863.4
Qu       4115 E=     -385.0811041040 steps=  834 RMS= 0.99146E-03 Markov E=    -386.7213384     t=     7866.9
Qu       4116 E=     -384.6898382040 steps=  485 RMS= 0.92096E-03 Markov E=    -386.7213384     t=     7868.5
Qu       4117 E=     -386.6172304027 steps=  813 RMS= 0.86561E-03 Markov E=    -386.7213384     t=     7871.9
Qu       4118 E=     2980.3231792365 steps=  536 RMS= 0.96349E-03 Markov E=    -386.6172304     t=     7873.7
Qu       4119 E=     -385.0619037019 steps=  574 RMS= 0.73853E-03 Markov E=    -386.6172304     t=     7875.8
Qu       4120 E=     -379.8521799941 steps= 1037 RMS= 0.69158E-03 Markov E=    -386.6172304     t=     7880.4
Qu       4121 E=     -378.4312482369 steps=  574 RMS= 0.73648E-03 Markov E=    -386.6172304     t=     7882.5
Qu       4122 E=     -375.9861220548 steps=  794 RMS= 0.90586E-03 Markov E=    -386.6172304     t=     7885.5
Qu       4123 E=     -379.5656871774 steps=  635 RMS= 0.87151E-03 Markov E=    -386.6172304     t=     7888.0
Qu       4124 E=     -386.7213114669 steps=  432 RMS= 0.93544E-03 Markov E=    -386.6172304     t=     7889.3
Qu       4125 E=     -372.4545496188 steps=  487 RMS= 0.83582E-03 Markov E=    -386.7213115     t=     7890.8
Qu       4126 E=     -383.5821738763 steps= 1120 RMS= 0.79910E-03 Markov E=    -386.7213115     t=     7895.8
Qu       4127 E=     -387.4032451138 steps=  454 RMS= 0.78659E-03 Markov E=    -386.7213115     t=     7897.2
Qu       4128 E=     -392.0795981790 steps=  738 RMS= 0.90868E-03 Markov E=    -387.4032451     t=     7900.2
Qu       4129 E=     -379.8305740447 steps=  837 RMS= 0.81144E-03 Markov E=    -392.0795982     t=     7903.7
Qu       4130 E=     -389.6326294144 steps=  683 RMS= 0.73741E-03 Markov E=    -392.0795982     t=     7906.4
Qu       4131 E=     -389.6325641526 steps=  409 RMS= 0.99561E-03 Markov E=    -389.6326294     t=     7907.6
Qu       4132 E=     -391.8700660812 steps=  568 RMS= 0.93090E-03 Markov E=    -389.6325642     t=     7909.7
Qu       4133 E=     -378.2516614641 steps=  678 RMS= 0.71155E-03 Markov E=    -391.8700661     t=     7912.3
Qu       4134 E=     -391.8700798895 steps=  515 RMS= 0.89884E-03 Markov E=    -391.8700661     t=     7914.0
Qu       4135 E=     -387.0449355960 steps=  769 RMS= 0.73247E-03 Markov E=    -391.8700799     t=     7917.2
Qu       4136 E=     -385.0077993362 steps=  683 RMS= 0.89767E-03 Markov E=    -391.8700799     t=     7919.9
Qu       4137 E=     -378.3366039369 steps=  786 RMS= 0.77245E-03 Markov E=    -391.8700799     t=     7923.1
Qu       4138 E=     -377.4594476946 steps= 1005 RMS= 0.96462E-03 Markov E=    -391.8700799     t=     7927.5
Qu       4139 E=     -373.0286032539 steps=  786 RMS= 0.91163E-03 Markov E=    -391.8700799     t=     7930.6
Qu       4140 E=     -388.7637453250 steps=  547 RMS= 0.97693E-03 Markov E=    -391.8700799     t=     7932.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4141  did not converge
Qu       4141 E=   414751.7880218332 steps= 8460 RMS= 0.14146E-01 Markov E=    -391.8700799     t=     7979.3
Qu       4142 E=     -391.8700693482 steps=  584 RMS= 0.96827E-03 Markov E=    -391.8700799     t=     7981.5
Qu       4143 E=     -391.8697118613 steps=  365 RMS= 0.93039E-03 Markov E=    -391.8700693     t=     7982.5
Qu       4144 E=     -378.6735825341 steps=  721 RMS= 0.87960E-03 Markov E=    -391.8697119     t=     7985.4
Qu       4145 E=     -392.2078136092 steps=  418 RMS= 0.96714E-03 Markov E=    -391.8697119     t=     7986.6
Qu       4146 E=     -378.7673083235 steps=  577 RMS= 0.99689E-03 Markov E=    -392.2078136     t=     7988.8
Qu       4147 E=     -384.7548191669 steps=  637 RMS= 0.97632E-03 Markov E=    -392.2078136     t=     7991.1
Qu       4148 E=     -392.2078259183 steps=  411 RMS= 0.76452E-03 Markov E=    -392.2078136     t=     7992.4
Qu       4149 E=     -392.2078357827 steps=  426 RMS= 0.94037E-03 Markov E=    -392.2078259     t=     7993.7
Qu       4150 E=     -379.5676029578 steps=  643 RMS= 0.91045E-03 Markov E=    -392.2078358     t=     7996.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       4151 E=     -385.4770100611 steps= 1172 RMS= 0.89039E-03 Markov E=    -392.2078358     t=     8001.4
Qu       4152 E=     -392.0367381095 steps=  531 RMS= 0.92362E-03 Markov E=    -392.2078358     t=     8003.2
Qu       4153 E=     -386.8681349589 steps=  675 RMS= 0.80187E-03 Markov E=    -392.0367381     t=     8005.8
Qu       4154 E=     -387.9351875317 steps=  499 RMS= 0.86460E-03 Markov E=    -392.0367381     t=     8007.5
Qu       4155 E=     -389.9310298869 steps=  512 RMS= 0.84065E-03 Markov E=    -392.0367381     t=     8009.3
Qu       4156 E=     -377.5487608384 steps=  694 RMS= 0.60327E-03 Markov E=    -392.0367381     t=     8012.1
Qu       4157 E=     3322.8309445067 steps=  788 RMS= 0.83351E-03 Markov E=    -392.0367381     t=     8015.4
Qu       4158 E=     -383.1111592370 steps=  760 RMS= 0.90147E-03 Markov E=    -392.0367381     t=     8018.4
Qu       4159 E=     -381.4887087567 steps=  645 RMS= 0.96905E-03 Markov E=    -392.0367381     t=     8020.8
Qu       4160 E=     -392.0367404198 steps=  426 RMS= 0.76737E-03 Markov E=    -392.0367381     t=     8022.1
Qu       4161 E=     -373.0818606706 steps= 1117 RMS= 0.84673E-03 Markov E=    -392.0367404     t=     8027.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4162  did not converge
Qu       4162 E=   431101.8310315753 steps= 9927 RMS= 0.12013E-02 Markov E=    -392.0367404     t=     8082.0
Qu       4163 E=     -392.2077241532 steps=  472 RMS= 0.92808E-03 Markov E=    -392.0367404     t=     8083.5
Qu       4164 E=     -386.5665041261 steps=  598 RMS= 0.95530E-03 Markov E=    -392.2077242     t=     8085.8
Qu       4165 E=     -392.2078243004 steps=  808 RMS= 0.71810E-03 Markov E=    -392.2077242     t=     8089.2
Qu       4166 E=     2976.1310603225 steps=  493 RMS= 0.83332E-03 Markov E=    -392.2078243     t=     8090.9
Qu       4167 E=     -390.6213117519 steps=  509 RMS= 0.91241E-03 Markov E=    -392.2078243     t=     8092.6
Qu       4168 E=     -386.3279457160 steps=  763 RMS= 0.79117E-03 Markov E=    -392.2078243     t=     8095.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4169  did not converge
Qu       4169 E=   604506.9769917416 steps= 6320 RMS= 0.32792E-02 Markov E=    -392.2078243     t=     8130.5
Qu       4170 E=     -386.8681621075 steps=  794 RMS= 0.71111E-03 Markov E=    -392.2078243     t=     8133.6
Qu       4171 E=     -392.0367372941 steps=  423 RMS= 0.88713E-03 Markov E=    -392.2078243     t=     8134.9
Qu       4172 E=     -383.1102510242 steps=  751 RMS= 0.68251E-03 Markov E=    -392.0367373     t=     8137.8
Qu       4173 E=     -370.5989113463 steps=  730 RMS= 0.86627E-03 Markov E=    -392.0367373     t=     8140.7
Qu       4174 E=     -380.5588804412 steps=  772 RMS= 0.75039E-03 Markov E=    -392.0367373     t=     8143.9
Qu       4175 E=     -378.8308188526 steps=  658 RMS= 0.96263E-03 Markov E=    -392.0367373     t=     8146.4
Qu       4176 E=     -382.3979140878 steps=  809 RMS= 0.79047E-03 Markov E=    -392.0367373     t=     8149.6
Qu       4177 E=     -381.2047761897 steps=  581 RMS= 0.88026E-03 Markov E=    -392.0367373     t=     8151.7
Qu       4178 E=     -379.3958858289 steps=  678 RMS= 0.95427E-03 Markov E=    -392.0367373     t=     8154.3
Qu       4179 E=     -391.8270050070 steps=  599 RMS= 0.95577E-03 Markov E=    -392.0367373     t=     8156.5
Qu       4180 E=     -381.6518968869 steps=  815 RMS= 0.75352E-03 Markov E=    -391.8270050     t=     8160.0
Qu       4181 E=     -392.0367359053 steps=  417 RMS= 0.91832E-03 Markov E=    -391.8270050     t=     8161.2
Qu       4182 E=     -390.2592487116 steps=  556 RMS= 0.94321E-03 Markov E=    -392.0367359     t=     8163.2
Qu       4183 E=     -373.3093699602 steps=  837 RMS= 0.40769E-03 Markov E=    -392.0367359     t=     8166.7
Qu       4184 E=     3291.3771641765 steps=  559 RMS= 0.91962E-03 Markov E=    -392.0367359     t=     8168.8
Qu       4185 E=     -391.2831939575 steps=  503 RMS= 0.98626E-03 Markov E=    -392.0367359     t=     8170.5
WARNING - Quench    4186  did not converge
Qu       4186 E=  1878430.8712246820 steps=10000 RMS= 0.46778E-01 Markov E=    -391.2831940     t=     8226.6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu       4187 E=     -392.0367221170 steps=  415 RMS= 0.99273E-03 Markov E=    -391.2831940     t=     8227.8
Qu       4188 E=     -379.6369491632 steps= 1110 RMS= 0.66803E-03 Markov E=    -392.0367221     t=     8232.6
Qu       4189 E=     -392.2078440787 steps=  737 RMS= 0.95844E-03 Markov E=    -392.0367221     t=     8235.5
Qu       4190 E=     -384.7071664803 steps=  941 RMS= 0.95928E-03 Markov E=    -392.2078441     t=     8239.6
Qu       4191 E=     -392.2078412576 steps=  462 RMS= 0.98687E-03 Markov E=    -392.2078441     t=     8241.1
Qu       4192 E=     -392.2078332811 steps=  565 RMS= 0.97069E-03 Markov E=    -392.2078413     t=     8243.1
Qu       4193 E=     -379.2284234906 steps=  711 RMS= 0.97491E-03 Markov E=    -392.2078333     t=     8246.0
Qu       4194 E=     -383.1110911084 steps=  624 RMS= 0.99592E-03 Markov E=    -392.2078333     t=     8248.3
Qu       4195 E=     -362.3868414298 steps=  879 RMS= 0.79929E-03 Markov E=    -392.2078333     t=     8252.0
Qu       4196 E=     -391.0405276250 steps=  655 RMS= 0.94856E-03 Markov E=    -392.2078333     t=     8254.5
Qu       4197 E=     1574.6177772566 steps=  781 RMS= 0.89524E-03 Markov E=    -391.0405276     t=     8257.7
Qu       4198 E=     -384.7718275762 steps=  596 RMS= 0.99295E-03 Markov E=    -391.0405276     t=     8259.9
Qu       4199 E=     -379.8744518562 steps=  766 RMS= 0.77004E-03 Markov E=    -391.0405276     t=     8263.0
Qu       4200 E=     -385.1159935606 steps=  837 RMS= 0.87427E-03 Markov E=    -391.0405276     t=     8266.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       4201 E=     -390.4833331754 steps=  603 RMS= 0.89091E-03 Markov E=    -391.0405276     t=     8268.7
Qu       4202 E=     -379.0769740484 steps=  614 RMS= 0.95433E-03 Markov E=    -390.4833332     t=     8271.0
Qu       4203 E=     -386.8970046159 steps=  485 RMS= 0.87102E-03 Markov E=    -390.4833332     t=     8272.6
Qu       4204 E=     -388.4731277013 steps= 1086 RMS= 0.77440E-03 Markov E=    -390.4833332     t=     8277.3
Qu       4205 E=     -384.1469587370 steps=  471 RMS= 0.99256E-03 Markov E=    -390.4833332     t=     8278.8
Qu       4206 E=     -390.4833115666 steps=  612 RMS= 0.74379E-03 Markov E=    -390.4833332     t=     8281.1
Qu       4207 E=     -388.1921067983 steps=  926 RMS= 0.93706E-03 Markov E=    -390.4833116     t=     8285.2
Qu       4208 E=   417501.4190674380 steps= 8783 RMS= 0.85182E-03 Markov E=    -390.4833116     t=     8333.7
Qu       4209 E=     -390.1843244107 steps=  663 RMS= 0.93505E-03 Markov E=    -390.4833116     t=     8336.2
Qu       4210 E=     -387.0128112518 steps=  937 RMS= 0.65564E-03 Markov E=    -390.1843244     t=     8340.3
Qu       4211 E=     -371.2643659721 steps=  742 RMS= 0.93386E-03 Markov E=    -390.1843244     t=     8343.3
Qu       4212 E=     -377.3700978955 steps=  665 RMS= 0.87835E-03 Markov E=    -390.1843244     t=     8345.8
Qu       4213 E=     -390.4833210200 steps=  451 RMS= 0.91111E-03 Markov E=    -390.1843244     t=     8347.3
Qu       4214 E=     -385.7760559091 steps=  783 RMS= 0.96513E-03 Markov E=    -390.4833210     t=     8350.3
Qu       4215 E=     -390.8416284011 steps=  605 RMS= 0.73233E-03 Markov E=    -390.4833210     t=     8352.5
Qu       4216 E=     -388.8677109039 steps=  567 RMS= 0.99442E-03 Markov E=    -390.8416284     t=     8354.6
Qu       4217 E=     -382.1511689820 steps=  697 RMS= 0.97800E-03 Markov E=    -390.8416284     t=     8357.3
WARNING - Quench    4218  did not converge
Qu       4218 E=  1021194.2897483320 steps=10000 RMS=  5.8063     Markov E=    -390.8416284     t=     8411.2
Qu       4219 E=     -390.9297016166 steps=  504 RMS= 0.97012E-03 Markov E=    -390.8416284     t=     8412.9
Qu       4220 E=     -390.8415930197 steps=  475 RMS= 0.99428E-03 Markov E=    -390.9297016     t=     8414.5
Qu       4221 E=     -370.0285898758 steps=  864 RMS= 0.86889E-03 Markov E=    -390.8415930     t=     8418.2
Qu       4222 E=     -376.6084554771 steps=  916 RMS= 0.50382E-03 Markov E=    -390.8415930     t=     8422.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4223  did not converge
Qu       4223 E=   972848.3333144925 steps= 8158 RMS= 0.84447E-02 Markov E=    -390.8415930     t=     8466.8
Qu       4224 E=     -392.0367319864 steps=  468 RMS= 0.90372E-03 Markov E=    -390.8415930     t=     8468.3
Qu       4225 E=     -385.6909538934 steps=  876 RMS= 0.76048E-03 Markov E=    -392.0367320     t=     8472.0
Qu       4226 E=     -390.2592525781 steps=  432 RMS= 0.95079E-03 Markov E=    -392.0367320     t=     8473.3
Qu       4227 E=     -392.2078441225 steps=  549 RMS= 0.83345E-03 Markov E=    -390.2592526     t=     8475.3
Qu       4228 E=     -386.1717463884 steps=  794 RMS= 0.66339E-03 Markov E=    -392.2078441     t=     8478.6
Qu       4229 E=     -382.6010139666 steps=  758 RMS= 0.83312E-03 Markov E=    -392.2078441     t=     8481.6
Qu       4230 E=     -373.1047135939 steps=  748 RMS= 0.90470E-03 Markov E=    -392.2078441     t=     8484.5
Qu       4231 E=     -380.2065973195 steps=  557 RMS= 0.61871E-03 Markov E=    -392.2078441     t=     8486.5
Qu       4232 E=     -392.0367190433 steps=  737 RMS= 0.91941E-03 Markov E=    -392.2078441     t=     8489.4
Qu       4233 E=     -387.8981306625 steps=  474 RMS= 0.80041E-03 Markov E=    -392.0367190     t=     8490.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4234  did not converge
Qu       4234 E=   560369.8805702572 steps= 8243 RMS= 0.18580E-02 Markov E=    -387.8981307     t=     8535.4
Qu       4235 E=     -374.5475033423 steps=  561 RMS= 0.73480E-03 Markov E=    -387.8981307     t=     8537.4
Qu       4236 E=     -380.5075939542 steps=  533 RMS= 0.77930E-03 Markov E=    -387.8981307     t=     8539.2
WARNING - Quench    4237  did not converge
Qu       4237 E=   403351.8929508573 steps=10000 RMS=  5.1048     Markov E=    -387.8981307     t=     8594.1
Qu       4238 E=     -380.1464796218 steps=  664 RMS= 0.86031E-03 Markov E=    -387.8981307     t=     8596.5
Qu       4239 E=     -386.5963444655 steps=  437 RMS= 0.97240E-03 Markov E=    -387.8981307     t=     8597.9
Qu       4240 E=     -385.9868671015 steps=  508 RMS= 0.73231E-03 Markov E=    -386.5963445     t=     8599.6
Qu       4241 E=     -378.2593993307 steps= 1067 RMS= 0.82330E-03 Markov E=    -385.9868671     t=     8604.2
Qu       4242 E=     -385.9868810485 steps=  930 RMS= 0.50286E-03 Markov E=    -385.9868671     t=     8608.2
Qu       4243 E=     -378.2493103380 steps=  750 RMS= 0.84285E-03 Markov E=    -385.9868810     t=     8611.2
Qu       4244 E=     -385.9866728139 steps=  666 RMS= 0.94974E-03 Markov E=    -385.9868810     t=     8613.8
Qu       4245 E=     -372.4365046362 steps=  663 RMS= 0.93281E-03 Markov E=    -385.9866728     t=     8616.4
Qu       4246 E=     3327.0935504491 steps= 1241 RMS= 0.98810E-03 Markov E=    -385.9866728     t=     8622.0
Qu       4247 E=     -383.9922846157 steps=  448 RMS= 0.94215E-03 Markov E=    -385.9866728     t=     8623.4
Qu       4248 E=     -385.9868374144 steps=  633 RMS= 0.85021E-03 Markov E=    -385.9866728     t=     8625.8
Qu       4249 E=     -379.1786935651 steps=  384 RMS= 0.84971E-03 Markov E=    -385.9868374     t=     8626.9
Qu       4250 E=     -383.6022809792 steps=  676 RMS= 0.95751E-03 Markov E=    -385.9868374     t=     8629.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       4251 E=     -383.9919202600 steps=  699 RMS= 0.95749E-03 Markov E=    -383.6022810     t=     8632.3
Qu       4252 E=     -376.5000113279 steps= 1180 RMS= 0.62091E-03 Markov E=    -383.9919203     t=     8637.6
Qu       4253 E=     -384.0062192784 steps=  774 RMS= 0.98234E-03 Markov E=    -383.9919203     t=     8640.8
Qu       4254 E=     -379.6174431483 steps=  401 RMS= 0.94514E-03 Markov E=    -384.0062193     t=     8642.1
Qu       4255 E=     -380.6121382584 steps=  655 RMS= 0.97021E-03 Markov E=    -384.0062193     t=     8644.6
Qu       4256 E=     -377.9179880881 steps=  431 RMS= 0.88634E-03 Markov E=    -380.6121383     t=     8645.9
Qu       4257 E=     -374.2566660578 steps=  705 RMS= 0.78871E-03 Markov E=    -380.6121383     t=     8648.6
Qu       4258 E=     -379.4842361939 steps=  803 RMS= 0.98214E-03 Markov E=    -380.6121383     t=     8651.9
Qu       4259 E=     -384.2828987277 steps=  484 RMS= 0.69829E-03 Markov E=    -379.4842362     t=     8653.5
Qu       4260 E=     -375.9819686549 steps=  739 RMS= 0.92547E-03 Markov E=    -384.2828987     t=     8656.4
Qu       4261 E=     -384.4011747915 steps=  467 RMS= 0.96836E-03 Markov E=    -384.2828987     t=     8657.9
Qu       4262 E=     -387.6388157259 steps=  788 RMS= 0.78108E-03 Markov E=    -384.4011748     t=     8661.0
Qu       4263 E=     -379.6184962795 steps=  939 RMS= 0.65522E-03 Markov E=    -387.6388157     t=     8665.0
Qu       4264 E=     -373.3977338205 steps=  660 RMS= 0.92067E-03 Markov E=    -387.6388157     t=     8667.6
Qu       4265 E=     -387.6388987275 steps=  477 RMS= 0.84844E-03 Markov E=    -387.6388157     t=     8669.1
Qu       4266 E=     -386.5533977253 steps=  716 RMS= 0.93036E-03 Markov E=    -387.6388987     t=     8671.8
Qu       4267 E=     -391.6211222992 steps=  581 RMS= 0.97132E-03 Markov E=    -387.6388987     t=     8673.9
Qu       4268 E=     -391.6210941771 steps=  424 RMS= 0.94736E-03 Markov E=    -391.6211223     t=     8675.2
Qu       4269 E=     -381.9393482410 steps=  746 RMS= 0.93960E-03 Markov E=    -391.6210942     t=     8678.2
Qu       4270 E=     -389.1602049753 steps=  626 RMS= 0.90100E-03 Markov E=    -391.6210942     t=     8680.5
Qu       4271 E=     -384.1913132195 steps=  766 RMS= 0.67559E-03 Markov E=    -391.6210942     t=     8683.4
Qu       4272 E=     -386.3359075189 steps=  834 RMS= 0.95238E-03 Markov E=    -391.6210942     t=     8687.0
Qu       4273 E=     -388.2892750605 steps=  533 RMS= 0.96787E-03 Markov E=    -391.6210942     t=     8688.8
Qu       4274 E=     -381.4215475649 steps=  757 RMS= 0.84325E-03 Markov E=    -391.6210942     t=     8691.8
WARNING - Quench    4275  did not converge
Qu       4275 E=   429917.1626648752 steps=10000 RMS= 0.89913     Markov E=    -391.6210942     t=     8744.7
WARNING - Quench    4276  did not converge
Qu       4276 E=  1490595.5548220150 steps=10000 RMS= 0.68539     Markov E=    -391.6210942     t=     8799.3
Qu       4277 E=     -383.4422529357 steps=  710 RMS= 0.79697E-03 Markov E=    -391.6210942     t=     8802.1
Qu       4278 E=     -391.6211306580 steps=  681 RMS= 0.75851E-03 Markov E=    -391.6210942     t=     8804.7
Qu       4279 E=     -391.6210973917 steps=  637 RMS= 0.94151E-03 Markov E=    -391.6211307     t=     8807.0
Qu       4280 E=     -388.4224788725 steps=  670 RMS= 0.67574E-03 Markov E=    -391.6210974     t=     8809.5
Qu       4281 E=     -391.6210918894 steps=  383 RMS= 0.80863E-03 Markov E=    -391.6210974     t=     8810.6
Qu       4282 E=     -387.3732554459 steps=  747 RMS= 0.90487E-03 Markov E=    -391.6210919     t=     8813.5
Qu       4283 E=     -391.6211160602 steps=  534 RMS= 0.87372E-03 Markov E=    -391.6210919     t=     8815.4
Qu       4284 E=     -375.9898219147 steps=  835 RMS= 0.92878E-03 Markov E=    -391.6211161     t=     8818.8
Qu       4285 E=     -391.6210408378 steps=  421 RMS= 0.94111E-03 Markov E=    -391.6211161     t=     8820.0
Qu       4286 E=     -382.4522299377 steps=  715 RMS= 0.96856E-03 Markov E=    -391.6210408     t=     8822.9
Qu       4287 E=     -385.5265764350 steps=  641 RMS= 0.71974E-03 Markov E=    -391.6210408     t=     8825.2
Qu       4288 E=     -380.5989558881 steps=  891 RMS= 0.80277E-03 Markov E=    -391.6210408     t=     8828.9
Qu       4289 E=     -388.7473917556 steps=  479 RMS= 0.66876E-03 Markov E=    -391.6210408     t=     8830.5
Qu       4290 E=     -391.6210991117 steps=  618 RMS= 0.94867E-03 Markov E=    -391.6210408     t=     8832.8
Qu       4291 E=     -388.0484869240 steps=  648 RMS= 0.88946E-03 Markov E=    -391.6210991     t=     8835.1
Qu       4292 E=     -378.2939011785 steps=  976 RMS= 0.58282E-03 Markov E=    -391.6210991     t=     8839.2
Qu       4293 E=     -382.2217804317 steps=  692 RMS= 0.73882E-03 Markov E=    -391.6210991     t=     8841.8
Qu       4294 E=     -390.4644811883 steps=  535 RMS= 0.97965E-03 Markov E=    -391.6210991     t=     8843.6
Qu       4295 E=     -383.2746772219 steps=  653 RMS= 0.74943E-03 Markov E=    -390.4644812     t=     8846.0
Qu       4296 E=     -393.0713317148 steps=  891 RMS= 0.88923E-03 Markov E=    -390.4644812     t=     8849.7
Qu       4297 E=     -386.7221805298 steps=  722 RMS= 0.91134E-03 Markov E=    -393.0713317     t=     8852.5
Qu       4298 E=     -387.8103340991 steps=  533 RMS= 0.97127E-03 Markov E=    -393.0713317     t=     8854.3
Qu       4299 E=     -391.9141554962 steps=  473 RMS= 0.97606E-03 Markov E=    -393.0713317     t=     8855.9
Qu       4300 E=     -392.9775766958 steps=  437 RMS= 0.93615E-03 Markov E=    -393.0713317     t=     8857.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       4301 E=   405736.9127013933 steps= 5461 RMS= 0.92852E-03 Markov E=    -393.0713317     t=     8886.6
Qu       4302 E=     -394.8441750007 steps=  455 RMS= 0.99833E-03 Markov E=    -393.0713317     t=     8888.1
Qu       4303 E=     -380.8276303554 steps=  612 RMS= 0.92517E-03 Markov E=    -394.8441750     t=     8890.3
Qu       4304 E=     -381.4789780285 steps=  878 RMS= 0.98432E-03 Markov E=    -394.8441750     t=     8893.9
Qu       4305 E=     -391.1014000977 steps=  728 RMS= 0.71180E-03 Markov E=    -394.8441750     t=     8896.8
Qu       4306 E=     -378.1246434781 steps=  744 RMS= 0.75539E-03 Markov E=    -394.8441750     t=     8899.7
Qu       4307 E=     3287.3642849222 steps=  682 RMS= 0.73804E-03 Markov E=    -394.8441750     t=     8902.3
Qu       4308 E=     -383.0937280583 steps=  707 RMS= 0.89479E-03 Markov E=    -394.8441750     t=     8905.1
Qu       4309 E=     -392.3988581811 steps=  915 RMS= 0.68944E-03 Markov E=    -394.8441750     t=     8909.0
Qu       4310 E=     -385.4278888800 steps=  852 RMS= 0.76553E-03 Markov E=    -392.3988582     t=     8912.6
Qu       4311 E=     -377.4561365352 steps=  780 RMS= 0.80739E-03 Markov E=    -392.3988582     t=     8915.9
Qu       4312 E=     -377.1735967563 steps=  621 RMS= 0.97419E-03 Markov E=    -392.3988582     t=     8918.2
Qu       4313 E=     -392.3988573809 steps=  754 RMS= 0.95648E-03 Markov E=    -392.3988582     t=     8921.2
Qu       4314 E=     -382.4284497589 steps=  884 RMS= 0.99571E-03 Markov E=    -392.3988574     t=     8924.9
Qu       4315 E=     -387.1113123943 steps=  809 RMS= 0.94451E-03 Markov E=    -392.3988574     t=     8928.1
Qu       4316 E=     -383.2862561872 steps=  618 RMS= 0.91163E-03 Markov E=    -392.3988574     t=     8930.3
Qu       4317 E=     -389.6341948015 steps=  698 RMS= 0.89236E-03 Markov E=    -392.3988574     t=     8933.0
Qu       4318 E=     -386.4418786212 steps=  794 RMS= 0.73511E-03 Markov E=    -392.3988574     t=     8936.2
Qu       4319 E=     -389.7263275864 steps=  562 RMS= 0.95486E-03 Markov E=    -392.3988574     t=     8938.3
Qu       4320 E=     -377.8160073110 steps=  787 RMS= 0.96463E-03 Markov E=    -392.3988574     t=     8941.4
Qu       4321 E=     -383.0110224362 steps=  650 RMS= 0.99814E-03 Markov E=    -392.3988574     t=     8943.9
Qu       4322 E=     -388.4404823084 steps=  559 RMS= 0.89283E-03 Markov E=    -392.3988574     t=     8945.9
Qu       4323 E=     -384.6900090921 steps=  710 RMS= 0.89143E-03 Markov E=    -392.3988574     t=     8948.7
Qu       4324 E=     -388.3827559536 steps=  671 RMS= 0.99094E-03 Markov E=    -392.3988574     t=     8951.2
Qu       4325 E=     -384.5019301092 steps=  959 RMS= 0.62396E-03 Markov E=    -392.3988574     t=     8955.2
Qu       4326 E=     -392.3988468513 steps=  601 RMS= 0.86450E-03 Markov E=    -392.3988574     t=     8957.5
Qu       4327 E=     -388.4719491363 steps=  461 RMS= 0.94966E-03 Markov E=    -392.3988469     t=     8959.0
Qu       4328 E=     -386.2497844168 steps=  573 RMS= 0.83389E-03 Markov E=    -392.3988469     t=     8960.9
Qu       4329 E=     -392.3988151755 steps=  458 RMS= 0.98944E-03 Markov E=    -392.3988469     t=     8962.3
Qu       4330 E=     -393.0707536851 steps=  504 RMS= 0.94316E-03 Markov E=    -392.3988152     t=     8964.0
Qu       4331 E=     -385.1815265358 steps=  633 RMS= 0.76150E-03 Markov E=    -393.0707537     t=     8966.3
Qu       4332 E=     -389.8681552257 steps=  617 RMS= 0.90664E-03 Markov E=    -393.0707537     t=     8968.6
Qu       4333 E=     -393.0707539439 steps=  646 RMS= 0.81508E-03 Markov E=    -393.0707537     t=     8971.1
Qu       4334 E=     -396.8458908888 steps=  709 RMS= 0.98266E-03 Markov E=    -393.0707539     t=     8973.8
Qu       4335 E=     -386.6086884708 steps=  678 RMS= 0.90093E-03 Markov E=    -396.8458909     t=     8976.4
Qu       4336 E=     -392.9391299509 steps=  504 RMS= 0.94290E-03 Markov E=    -396.8458909     t=     8978.1
Qu       4337 E=     -389.7481702848 steps=  819 RMS= 0.90480E-03 Markov E=    -396.8458909     t=     8981.5
Qu       4338 E=     -392.4546476357 steps=  604 RMS= 0.99071E-03 Markov E=    -396.8458909     t=     8983.7
Qu       4339 E=     -391.2358598403 steps=  736 RMS= 0.95331E-03 Markov E=    -396.8458909     t=     8986.6
Qu       4340 E=     -396.8459044407 steps=  416 RMS= 0.96863E-03 Markov E=    -396.8458909     t=     8987.8
Qu       4341 E=     -388.1184109646 steps=  617 RMS= 0.78670E-03 Markov E=    -396.8459044     t=     8990.1
Qu       4342 E=     -379.6466731448 steps=  705 RMS= 0.96330E-03 Markov E=    -396.8459044     t=     8992.7
Qu       4343 E=     -383.3744054853 steps=  793 RMS= 0.64641E-03 Markov E=    -396.8459044     t=     8995.8
Qu       4344 E=     -374.2255302342 steps=  868 RMS= 0.98683E-03 Markov E=    -396.8459044     t=     8999.4
Qu       4345 E=     -385.8708180427 steps=  999 RMS= 0.99198E-03 Markov E=    -396.8459044     t=     9003.9
WARNING - Quench    4346  did not converge
Qu       4346 E=  1067080.4870597140 steps=10000 RMS=  2.6786     Markov E=    -396.8459044     t=     9058.9
Qu       4347 E=     -392.6042819500 steps=  689 RMS= 0.80424E-03 Markov E=    -396.8459044     t=     9061.6
Qu       4348 E=     -381.2110717221 steps=  996 RMS= 0.53277E-03 Markov E=    -396.8459044     t=     9065.8
Qu       4349 E=     -392.9390608019 steps=  409 RMS= 0.92233E-03 Markov E=    -396.8459044     t=     9067.0
Qu       4350 E=     -392.9391342956 steps=  472 RMS= 0.91038E-03 Markov E=    -396.8459044     t=     9068.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       4351 E=     -385.2694507583 steps=  900 RMS= 0.63457E-03 Markov E=    -392.9391343     t=     9072.3
Qu       4352 E=     -385.5853770842 steps=  582 RMS= 0.69307E-03 Markov E=    -392.9391343     t=     9074.4
Qu       4353 E=     -386.7124845581 steps=  769 RMS= 0.97419E-03 Markov E=    -392.9391343     t=     9077.4
Qu       4354 E=     -398.2826688287 steps=  610 RMS= 0.94354E-03 Markov E=    -392.9391343     t=     9079.6
Qu       4355 E=   403345.9249954976 steps= 9666 RMS= 0.81004E-03 Markov E=    -398.2826688     t=     9131.8
Qu       4356 E=     -393.0592101502 steps=  498 RMS= 0.65882E-03 Markov E=    -398.2826688     t=     9133.5
Qu       4357 E=     -380.4292710959 steps=  588 RMS= 0.82018E-03 Markov E=    -398.2826688     t=     9135.6
Qu       4358 E=     -393.0591925152 steps=  622 RMS= 0.87345E-03 Markov E=    -398.2826688     t=     9138.0
Qu       4359 E=     -383.5826663938 steps=  594 RMS= 0.98576E-03 Markov E=    -398.2826688     t=     9140.2
Qu       4360 E=     -387.2674418006 steps=  454 RMS= 0.80926E-03 Markov E=    -398.2826688     t=     9141.6
Qu       4361 E=     -395.3640189208 steps=  776 RMS= 0.95794E-03 Markov E=    -398.2826688     t=     9144.8
Qu       4362 E=     -398.2826735404 steps=  725 RMS= 0.90017E-03 Markov E=    -398.2826688     t=     9147.7
Qu       4363 E=     -383.8459483627 steps=  620 RMS= 0.95333E-03 Markov E=    -398.2826735     t=     9150.1
Qu       4364 E=     -395.3639926638 steps=  466 RMS= 0.87855E-03 Markov E=    -398.2826735     t=     9151.6
Qu       4365 E=     -395.3639620448 steps=  382 RMS= 0.84110E-03 Markov E=    -395.3639927     t=     9152.7
Qu       4366 E=     -374.7817986449 steps=  829 RMS= 0.86569E-03 Markov E=    -395.3639620     t=     9156.1
Qu       4367 E=     -375.4601914115 steps=  678 RMS= 0.73283E-03 Markov E=    -395.3639620     t=     9158.6
Qu       4368 E=   413801.4677540561 steps= 7749 RMS= 0.96619E-03 Markov E=    -395.3639620     t=     9201.0
Qu       4369 E=     -389.8870864850 steps=  573 RMS= 0.98330E-03 Markov E=    -395.3639620     t=     9203.1
Qu       4370 E=     -386.5175323096 steps=  523 RMS= 0.90801E-03 Markov E=    -395.3639620     t=     9204.8
Qu       4371 E=     -395.3639298613 steps=  393 RMS= 0.91731E-03 Markov E=    -395.3639620     t=     9206.0
Qu       4372 E=     -378.6882611656 steps=  684 RMS= 0.69878E-03 Markov E=    -395.3639299     t=     9208.7
Qu       4373 E=     -394.5822985328 steps=  630 RMS= 0.89744E-03 Markov E=    -395.3639299     t=     9211.1
Qu       4374 E=     -387.1907915222 steps=  500 RMS= 0.68267E-03 Markov E=    -394.5822985     t=     9212.7
Qu       4375 E=     -394.5823047647 steps=  743 RMS= 0.85513E-03 Markov E=    -394.5822985     t=     9215.7
Qu       4376 E=     -394.5822905607 steps=  447 RMS= 0.91750E-03 Markov E=    -394.5823048     t=     9217.1
Qu       4377 E=     -387.6652062913 steps=  659 RMS= 0.91751E-03 Markov E=    -394.5822906     t=     9219.6
Qu       4378 E=     -394.5823011794 steps=  497 RMS= 0.97485E-03 Markov E=    -394.5822906     t=     9221.3
Qu       4379 E=     -378.4063930283 steps=  921 RMS= 0.65403E-03 Markov E=    -394.5823012     t=     9225.0
Qu       4380 E=     -387.1547407875 steps=  727 RMS= 0.79658E-03 Markov E=    -394.5823012     t=     9228.0
Qu       4381 E=     -394.5822839407 steps=  419 RMS= 0.91360E-03 Markov E=    -394.5823012     t=     9229.3
Qu       4382 E=     -391.7235322848 steps=  802 RMS= 0.96782E-03 Markov E=    -394.5822839     t=     9232.5
Qu       4383 E=     -386.7785602940 steps=  845 RMS= 0.69924E-03 Markov E=    -394.5822839     t=     9236.0
Qu       4384 E=     -394.5822755986 steps=  479 RMS= 0.90006E-03 Markov E=    -394.5822839     t=     9237.5
Qu       4385 E=     -381.0027503844 steps=  759 RMS= 0.69269E-03 Markov E=    -394.5822756     t=     9240.5
Qu       4386 E=     -389.2884516536 steps=  851 RMS= 0.77141E-03 Markov E=    -394.5822756     t=     9244.1
Qu       4387 E=     -394.5822328577 steps=  682 RMS= 0.78099E-03 Markov E=    -394.5822756     t=     9246.7
Qu       4388 E=     -389.3886084169 steps=  658 RMS= 0.80834E-03 Markov E=    -394.5822329     t=     9249.2
Qu       4389 E=     -393.7578418638 steps=  497 RMS= 0.86088E-03 Markov E=    -394.5822329     t=     9250.9
Qu       4390 E=     -393.7577583146 steps=  517 RMS= 0.89740E-03 Markov E=    -393.7578419     t=     9252.6
Qu       4391 E=     -377.0208536791 steps=  526 RMS= 0.88940E-03 Markov E=    -393.7577583     t=     9254.4
Qu       4392 E=     -388.1639491832 steps=  686 RMS= 0.54384E-03 Markov E=    -393.7577583     t=     9257.1
Qu       4393 E=     -391.2222423613 steps=  445 RMS= 0.95645E-03 Markov E=    -393.7577583     t=     9258.5
WARNING - Quench    4394  did not converge
Qu       4394 E=  1071493.0624945840 steps=10000 RMS= 0.56900     Markov E=    -391.2222424     t=     9312.6
Qu       4395 E=     -381.0825686994 steps=  980 RMS= 0.92379E-03 Markov E=    -391.2222424     t=     9317.0
Qu       4396 E=     -389.1972969625 steps=  898 RMS= 0.98243E-03 Markov E=    -391.2222424     t=     9320.8
Qu       4397 E=     -389.5684258703 steps=  588 RMS= 0.97352E-03 Markov E=    -391.2222424     t=     9322.9
Qu       4398 E=     -387.8231724689 steps=  703 RMS= 0.93145E-03 Markov E=    -391.2222424     t=     9325.6
Qu       4399 E=     -390.6786686760 steps=  836 RMS= 0.99624E-03 Markov E=    -391.2222424     t=     9329.0
Qu       4400 E=     -371.4527410226 steps=  953 RMS= 0.93727E-03 Markov E=    -391.2222424     t=     9333.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       4401 E=     -388.3707706836 steps= 1007 RMS= 0.84843E-03 Markov E=    -391.2222424     t=     9337.5
Qu       4402 E=     -390.9668903469 steps=  504 RMS= 0.90806E-03 Markov E=    -388.3707707     t=     9339.2
Qu       4403 E=     -392.7735778573 steps=  333 RMS= 0.95734E-03 Markov E=    -390.9668903     t=     9340.1
Qu       4404 E=     -391.3264283565 steps=  756 RMS= 0.89602E-03 Markov E=    -392.7735779     t=     9343.1
Qu       4405 E=     -386.9752365345 steps=  718 RMS= 0.96423E-03 Markov E=    -391.3264284     t=     9346.1
Qu       4406 E=     -394.1374584649 steps=  545 RMS= 0.91825E-03 Markov E=    -386.9752365     t=     9348.0
Qu       4407 E=     -385.5732467411 steps=  662 RMS= 0.88855E-03 Markov E=    -394.1374585     t=     9350.5
Qu       4408 E=     -390.3463440913 steps=  437 RMS= 0.94633E-03 Markov E=    -394.1374585     t=     9351.9
Qu       4409 E=     -371.1213091315 steps=  659 RMS= 0.94878E-03 Markov E=    -394.1374585     t=     9354.3
Qu       4410 E=     -394.1374589882 steps=  614 RMS= 0.81982E-03 Markov E=    -394.1374585     t=     9356.6
Qu       4411 E=     -370.9257344404 steps=  889 RMS= 0.91312E-03 Markov E=    -394.1374590     t=     9360.3
Qu       4412 E=     -391.7311866166 steps=  348 RMS= 0.89525E-03 Markov E=    -394.1374590     t=     9361.2
Qu       4413 E=     -390.4830022086 steps=  685 RMS= 0.97962E-03 Markov E=    -394.1374590     t=     9364.0
Qu       4414 E=     -390.4829957789 steps=  714 RMS= 0.99846E-03 Markov E=    -394.1374590     t=     9366.8
Qu       4415 E=     -395.2431596915 steps=  776 RMS= 0.94132E-03 Markov E=    -394.1374590     t=     9370.0
Qu       4416 E=     -394.6255739978 steps=  471 RMS= 0.85614E-03 Markov E=    -395.2431597     t=     9371.5
Qu       4417 E=     -392.5739973384 steps=  669 RMS= 0.95050E-03 Markov E=    -395.2431597     t=     9374.1
Qu       4418 E=     -395.7046272980 steps= 1111 RMS= 0.98023E-03 Markov E=    -395.2431597     t=     9379.0
Qu       4419 E=     -393.4062904462 steps=  452 RMS= 0.92690E-03 Markov E=    -395.7046273     t=     9380.4
Qu       4420 E=     -384.4258942032 steps=  474 RMS= 0.77193E-03 Markov E=    -395.7046273     t=     9381.9
Qu       4421 E=     -394.9043466119 steps=  576 RMS= 0.96135E-03 Markov E=    -395.7046273     t=     9384.0
Qu       4422 E=     -384.2127735614 steps=  583 RMS= 0.89878E-03 Markov E=    -395.7046273     t=     9386.2
Qu       4423 E=     -391.1880677757 steps=  793 RMS= 0.73890E-03 Markov E=    -395.7046273     t=     9389.4
Qu       4424 E=     -389.9013208692 steps=  615 RMS= 0.81023E-03 Markov E=    -395.7046273     t=     9391.6
Qu       4425 E=     -393.5704641970 steps=  536 RMS= 0.95856E-03 Markov E=    -395.7046273     t=     9393.5
Qu       4426 E=     -394.9043130964 steps=  408 RMS= 0.97693E-03 Markov E=    -395.7046273     t=     9394.7
Qu       4427 E=     -391.6342753539 steps=  754 RMS= 0.96287E-03 Markov E=    -394.9043131     t=     9397.7
Qu       4428 E=     -393.5728897264 steps=  582 RMS= 0.68160E-03 Markov E=    -394.9043131     t=     9399.8
Qu       4429 E=     -387.0928529999 steps=  752 RMS= 0.98413E-03 Markov E=    -394.9043131     t=     9402.7
Qu       4430 E=     -394.8374654633 steps=  465 RMS= 0.78211E-03 Markov E=    -394.9043131     t=     9404.2
WARNING - Quench    4431  did not converge
Qu       4431 E=   418281.4455568989 steps=10000 RMS= 0.33138     Markov E=    -394.8374655     t=     9460.1
Qu       4432 E=     -393.0398331224 steps=  649 RMS= 0.95732E-03 Markov E=    -394.8374655     t=     9462.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4433  did not converge
Qu       4433 E= 13249623.7374789300 steps=  203 RMS=  5656.2     Markov E=    -394.8374655     t=     9463.8
TRP   4 in SEG  1 has failed the amide bond check with angle60.130 IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu       4434 E=     -382.5222330304 steps=  862 RMS= 0.85443E-03 Markov E=    -394.8374655     t=     9467.5
Qu       4435 E=     -394.8374800669 steps=  394 RMS= 0.87972E-03 Markov E=    -394.8374655     t=     9468.6
Qu       4436 E=   419041.2644620945 steps= 4836 RMS= 0.98321E-03 Markov E=    -394.8374801     t=     9494.3
Qu       4437 E=     -392.4913092154 steps=  445 RMS= 0.96813E-03 Markov E=    -394.8374801     t=     9495.7
Qu       4438 E=     -390.4482459508 steps=  531 RMS= 0.96064E-03 Markov E=    -392.4913092     t=     9497.6
Qu       4439 E=     -388.5516538236 steps=  633 RMS= 0.78121E-03 Markov E=    -390.4482460     t=     9499.9
Qu       4440 E=     -391.4824033517 steps=  570 RMS= 0.51360E-03 Markov E=    -390.4482460     t=     9502.0
Qu       4441 E=     -376.7674049796 steps=  534 RMS= 0.97366E-03 Markov E=    -391.4824034     t=     9503.8
Qu       4442 E=     -392.1892646094 steps=  568 RMS= 0.98385E-03 Markov E=    -391.4824034     t=     9505.8
Qu       4443 E=     -389.7900630818 steps=  663 RMS= 0.96149E-03 Markov E=    -392.1892646     t=     9508.4
Qu       4444 E=     -373.2886734278 steps=  703 RMS= 0.81623E-03 Markov E=    -392.1892646     t=     9511.1
Qu       4445 E=     -385.0803632521 steps=  516 RMS= 0.70614E-03 Markov E=    -392.1892646     t=     9512.8
Qu       4446 E=     3322.7848295110 steps=  857 RMS= 0.99756E-03 Markov E=    -392.1892646     t=     9516.5
Qu       4447 E=     -392.7462669445 steps=  765 RMS= 0.95312E-03 Markov E=    -392.1892646     t=     9519.5
Qu       4448 E=     -386.4455830284 steps=  890 RMS= 0.96787E-03 Markov E=    -392.7462669     t=     9523.0
Qu       4449 E=     -388.2307281464 steps=  930 RMS= 0.81732E-03 Markov E=    -392.7462669     t=     9526.7
Qu       4450 E=     -389.4046697853 steps=  627 RMS= 0.98725E-03 Markov E=    -392.7462669     t=     9529.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       4451 E=     -387.4172847229 steps=  769 RMS= 0.85016E-03 Markov E=    -392.7462669     t=     9531.9
Qu       4452 E=     -386.1045217205 steps=  876 RMS= 0.59844E-03 Markov E=    -392.7462669     t=     9535.5
Qu       4453 E=     -384.6980112273 steps=  768 RMS= 0.98848E-03 Markov E=    -392.7462669     t=     9538.5
Qu       4454 E=     -390.8769922318 steps=  740 RMS= 0.99911E-03 Markov E=    -392.7462669     t=     9541.2
Qu       4455 E=     -392.6402926108 steps=  812 RMS= 0.41355E-03 Markov E=    -392.7462669     t=     9544.6
Qu       4456 E=     -392.7462809651 steps=  565 RMS= 0.94117E-03 Markov E=    -392.6402926     t=     9546.6
Qu       4457 E=     -390.7400407284 steps=  889 RMS= 0.85649E-03 Markov E=    -392.7462810     t=     9550.4
Qu       4458 E=     -391.2782315741 steps=  626 RMS= 0.96832E-03 Markov E=    -392.7462810     t=     9552.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4459  did not converge
Qu       4459 E=   417771.8013204328 steps= 6636 RMS= 0.26055E-02 Markov E=    -391.2782316     t=     9588.1
Qu       4460 E=     -391.0181298335 steps= 1135 RMS= 0.73188E-03 Markov E=    -391.2782316     t=     9593.0
Qu       4461 E=     -385.6906929775 steps=  763 RMS= 0.94773E-03 Markov E=    -391.0181298     t=     9596.1
WARNING - Quench    4462  did not converge
Qu       4462 E=   415389.2900737493 steps=10000 RMS=  1.0469     Markov E=    -391.0181298     t=     9649.0
Qu       4463 E=     -383.8070971569 steps=  646 RMS= 0.84710E-03 Markov E=    -391.0181298     t=     9651.3
Qu       4464 E=     -391.0181142795 steps=  550 RMS= 0.71628E-03 Markov E=    -391.0181298     t=     9653.2
Qu       4465 E=     -377.1721895448 steps=  921 RMS= 0.57995E-03 Markov E=    -391.0181143     t=     9656.7
Qu       4466 E=     -382.9719196241 steps=  680 RMS= 0.86569E-03 Markov E=    -391.0181143     t=     9659.3
Qu       4467 E=     -388.5709707945 steps=  642 RMS= 0.86019E-03 Markov E=    -391.0181143     t=     9661.6
Qu       4468 E=     -391.0180940968 steps=  637 RMS= 0.84718E-03 Markov E=    -391.0181143     t=     9663.9
Qu       4469 E=     -387.3425628296 steps=  451 RMS= 0.87054E-03 Markov E=    -391.0180941     t=     9665.3
Qu       4470 E=     3134.3418584644 steps=  770 RMS= 0.96794E-03 Markov E=    -391.0180941     t=     9668.1
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
 AMIDE BOND CHECK FAILED - discarding structure
Qu       4471 E=     -391.0181262300 steps=  745 RMS= 0.59819E-03 Markov E=    -391.0180941     t=     9670.6
Qu       4472 E=     1675.5100569531 steps= 1085 RMS= 0.81741E-03 Markov E=    -391.0181262     t=     9674.6
Qu       4473 E=     -388.9122310289 steps=  550 RMS= 0.91571E-03 Markov E=    -391.0181262     t=     9676.3
Qu       4474 E=     -385.0383106112 steps=  696 RMS= 0.99758E-03 Markov E=    -391.0181262     t=     9678.6
Qu       4475 E=     -391.0180901551 steps=  592 RMS= 0.99715E-03 Markov E=    -391.0181262     t=     9680.4
Qu       4476 E=     -377.8045172139 steps= 1125 RMS= 0.73932E-03 Markov E=    -391.0180902     t=     9684.5
Qu       4477 E=     -369.3846468038 steps= 1060 RMS= 0.88691E-03 Markov E=    -391.0180902     t=     9688.6
Qu       4478 E=     -391.0181133868 steps=  717 RMS= 0.97044E-03 Markov E=    -391.0180902     t=     9690.9
Qu       4479 E=     -391.0180574371 steps=  483 RMS= 0.81968E-03 Markov E=    -391.0181134     t=     9692.2
Qu       4480 E=     -393.9844411427 steps=  607 RMS= 0.90405E-03 Markov E=    -391.0180574     t=     9694.2
Qu       4481 E=     -385.0848117535 steps=  702 RMS= 0.99506E-03 Markov E=    -393.9844411     t=     9696.5
Qu       4482 E=     -373.2336579161 steps= 1312 RMS= 0.78858E-03 Markov E=    -385.0848118     t=     9701.6
Qu       4483 E=     -379.4177985012 steps= 1041 RMS= 0.99355E-03 Markov E=    -385.0848118     t=     9705.1
Qu       4484 E=     -376.5821900370 steps=  479 RMS= 0.96255E-03 Markov E=    -385.0848118     t=     9706.4
Qu       4485 E=     -386.2856444284 steps=  477 RMS= 0.84268E-03 Markov E=    -385.0848118     t=     9707.7
Qu       4486 E=     -379.0673292159 steps=  814 RMS= 0.79370E-03 Markov E=    -386.2856444     t=     9710.5
Qu       4487 E=     -387.0463551685 steps=  667 RMS= 0.97003E-03 Markov E=    -386.2856444     t=     9712.6
Qu       4488 E=     -388.9092680940 steps=  803 RMS= 0.68243E-03 Markov E=    -387.0463552     t=     9715.3
Qu       4489 E=     -381.7279625319 steps=  684 RMS= 0.99555E-03 Markov E=    -388.9092681     t=     9717.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4490  did not converge
Qu       4490 E=   389371.5799145796 steps= 7843 RMS= 0.27981E-02 Markov E=    -388.9092681     t=     9753.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4491  did not converge
Qu       4491 E=   560131.1231732219 steps= 8087 RMS= 0.31728E-02 Markov E=    -388.9092681     t=     9790.5
Qu       4492 E=     -388.9094213507 steps=  546 RMS= 0.99589E-03 Markov E=    -388.9092681     t=     9792.1
Qu       4493 E=     -385.1096140969 steps=  584 RMS= 0.98231E-03 Markov E=    -388.9094214     t=     9794.0
Qu       4494 E=     -385.5978111576 steps=  711 RMS= 0.88072E-03 Markov E=    -385.1096141     t=     9796.3
Qu       4495 E=     -379.7958194911 steps=  939 RMS= 0.99580E-03 Markov E=    -385.5978112     t=     9799.7
Qu       4496 E=     2803.0603857863 steps=  606 RMS= 0.95865E-03 Markov E=    -385.5978112     t=     9801.6
Qu       4497 E=     -378.8138382225 steps=  536 RMS= 0.88347E-03 Markov E=    -385.5978112     t=     9803.2
Qu       4498 E=     -381.9662018989 steps=  517 RMS= 0.88157E-03 Markov E=    -385.5978112     t=     9804.7
Qu       4499 E=     -385.5977543434 steps=  630 RMS= 0.87355E-03 Markov E=    -385.5978112     t=     9806.7
Qu       4500 E=     -383.9032582670 steps=  901 RMS= 0.83445E-03 Markov E=    -385.5977543     t=     9809.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       4501 E=     -381.4657734018 steps=  725 RMS= 0.99861E-03 Markov E=    -385.5977543     t=     9812.2
Qu       4502 E=     -380.7446179504 steps=  440 RMS= 0.98658E-03 Markov E=    -385.5977543     t=     9813.4
Qu       4503 E=     -376.0105258409 steps=  576 RMS= 0.98241E-03 Markov E=    -385.5977543     t=     9815.3
Qu       4504 E=     -382.1923694589 steps=  792 RMS= 0.78136E-03 Markov E=    -385.5977543     t=     9818.1
Qu       4505 E=     -381.4842020256 steps= 1076 RMS= 0.82824E-03 Markov E=    -385.5977543     t=     9822.1
Qu       4506 E=     -380.9890599953 steps=  711 RMS= 0.98005E-03 Markov E=    -385.5977543     t=     9824.4
Qu       4507 E=     -381.4656699946 steps=  699 RMS= 0.82792E-03 Markov E=    -385.5977543     t=     9826.7
Qu       4508 E=     -384.0848568520 steps= 1169 RMS= 0.96285E-03 Markov E=    -385.5977543     t=     9830.7
Qu       4509 E=     -385.3024980268 steps=  424 RMS= 0.78515E-03 Markov E=    -384.0848569     t=     9831.7
Qu       4510 E=     -376.8359001057 steps=  713 RMS= 0.74903E-03 Markov E=    -385.3024980     t=     9833.9
Qu       4511 E=     -379.5071439329 steps=  721 RMS= 0.79260E-03 Markov E=    -385.3024980     t=     9836.0
Qu       4512 E=     -382.8737246334 steps=  909 RMS= 0.62333E-03 Markov E=    -385.3024980     t=     9839.0
Qu       4513 E=     -385.8713110878 steps=  789 RMS= 0.84882E-03 Markov E=    -382.8737246     t=     9841.4
Qu       4514 E=     -383.6008301971 steps=  724 RMS= 0.93725E-03 Markov E=    -385.8713111     t=     9843.6
Qu       4515 E=     -372.0032919031 steps=  691 RMS= 0.67769E-03 Markov E=    -385.8713111     t=     9845.8
Qu       4516 E=     -377.7683524783 steps=  867 RMS= 0.57676E-03 Markov E=    -385.8713111     t=     9848.5
Qu       4517 E=     -382.8737239453 steps=  900 RMS= 0.74619E-03 Markov E=    -385.8713111     t=     9851.4
Qu       4518 E=     -385.8708769774 steps=  485 RMS= 0.97382E-03 Markov E=    -385.8713111     t=     9852.7
Qu       4519 E=     -376.2633732902 steps=  866 RMS= 0.67551E-03 Markov E=    -385.8708770     t=     9855.4
Qu       4520 E=     -380.5440950568 steps=  693 RMS= 0.57037E-03 Markov E=    -376.2633733     t=     9857.4
Qu       4521 E=     -380.5441240385 steps=  589 RMS= 0.82100E-03 Markov E=    -380.5440951     t=     9859.1
Qu       4522 E=     -380.5433068998 steps=  781 RMS= 0.95658E-03 Markov E=    -380.5441240     t=     9861.5
Qu       4523 E=     -378.2538151120 steps=  867 RMS= 0.63906E-03 Markov E=    -380.5433069     t=     9864.2
Qu       4524 E=     -378.0699631404 steps=  948 RMS= 0.88197E-03 Markov E=    -378.2538151     t=     9867.3
Qu       4525 E=     -376.5373985483 steps= 1119 RMS= 0.97285E-03 Markov E=    -378.2538151     t=     9871.0
Qu       4526 E=     -378.1656471619 steps= 1134 RMS= 0.85745E-03 Markov E=    -378.2538151     t=     9874.8
Qu       4527 E=     -378.1618742357 steps=  831 RMS= 0.76104E-03 Markov E=    -378.1656472     t=     9877.4
Qu       4528 E=     -380.0759844646 steps=  984 RMS= 0.83168E-03 Markov E=    -378.1618742     t=     9880.8
Qu       4529 E=     -361.4143638127 steps=  808 RMS= 0.67966E-03 Markov E=    -380.0759845     t=     9883.6
Qu       4530 E=     -384.1344497373 steps=  698 RMS= 0.64228E-03 Markov E=    -380.0759845     t=     9885.9
Qu       4531 E=     -373.2471600802 steps= 1263 RMS= 0.85578E-03 Markov E=    -384.1344497     t=     9890.3
Qu       4532 E=     -383.5567875403 steps=  707 RMS= 0.59313E-03 Markov E=    -384.1344497     t=     9892.7
Qu       4533 E=     -384.2791969665 steps= 1024 RMS= 0.79337E-03 Markov E=    -383.5567875     t=     9896.3
Qu       4534 E=     -381.4804336030 steps=  749 RMS= 0.60260E-03 Markov E=    -384.2791970     t=     9898.8
Qu       4535 E=     -380.0296883451 steps=  750 RMS= 0.92845E-03 Markov E=    -384.2791970     t=     9901.3
Qu       4536 E=     -384.3354305741 steps=  580 RMS= 0.95783E-03 Markov E=    -384.2791970     t=     9903.1
Qu       4537 E=     -380.8724601356 steps=  765 RMS= 0.97123E-03 Markov E=    -384.3354306     t=     9905.7
Qu       4538 E=     -374.9272619636 steps=  592 RMS= 0.76155E-03 Markov E=    -384.3354306     t=     9907.6
Qu       4539 E=     -384.3351649714 steps=  567 RMS= 0.99712E-03 Markov E=    -384.3354306     t=     9909.3
Qu       4540 E=     -384.3353271463 steps=  454 RMS= 0.99432E-03 Markov E=    -384.3351650     t=     9910.6
Qu       4541 E=     -359.6682478639 steps=  593 RMS= 0.96249E-03 Markov E=    -384.3353271     t=     9912.4
Qu       4542 E=     -375.4836822330 steps=  692 RMS= 0.76648E-03 Markov E=    -384.3353271     t=     9914.5
Qu       4543 E=     -377.1156038930 steps=  818 RMS= 0.95045E-03 Markov E=    -384.3353271     t=     9917.3
Qu       4544 E=     -385.4215002018 steps=  536 RMS= 0.88705E-03 Markov E=    -384.3353271     t=     9918.9
Qu       4545 E=     -382.7345195438 steps=  940 RMS= 0.94235E-03 Markov E=    -385.4215002     t=     9922.2
Qu       4546 E=     -380.6757772192 steps=  715 RMS= 0.99502E-03 Markov E=    -385.4215002     t=     9924.6
Qu       4547 E=     -386.5067907326 steps=  409 RMS= 0.90446E-03 Markov E=    -385.4215002     t=     9925.7
Qu       4548 E=     -379.5395960049 steps= 1123 RMS= 0.65898E-03 Markov E=    -386.5067907     t=     9929.7
Qu       4549 E=     -384.1886745332 steps=  505 RMS= 0.95858E-03 Markov E=    -386.5067907     t=     9931.2
Qu       4550 E=     -379.9148258811 steps=  680 RMS= 0.76296E-03 Markov E=    -386.5067907     t=     9933.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       4551 E=     -380.8907938314 steps=  677 RMS= 0.91948E-03 Markov E=    -386.5067907     t=     9935.7
Qu       4552 E=     -379.1301251784 steps=  546 RMS= 0.93521E-03 Markov E=    -380.8907938     t=     9937.4
Qu       4553 E=     -371.5752119383 steps=  594 RMS= 0.85582E-03 Markov E=    -380.8907938     t=     9939.2
Qu       4554 E=     -384.8121292394 steps=  702 RMS= 0.96639E-03 Markov E=    -380.8907938     t=     9941.4
Qu       4555 E=     -384.9786517226 steps=  911 RMS= 0.60820E-03 Markov E=    -384.8121292     t=     9944.7
Qu       4556 E=     -386.6136878880 steps=  708 RMS= 0.85855E-03 Markov E=    -384.9786517     t=     9947.2
Qu       4557 E=     -383.8335746182 steps=  946 RMS= 0.88773E-03 Markov E=    -386.6136879     t=     9950.5
Qu       4558 E=     -379.2729175311 steps=  838 RMS= 0.86256E-03 Markov E=    -383.8335746     t=     9953.2
Qu       4559 E=     -383.8335661175 steps=  697 RMS= 0.96383E-03 Markov E=    -383.8335746     t=     9955.5
Qu       4560 E=     -383.8336391620 steps=  883 RMS= 0.77413E-03 Markov E=    -383.8335661     t=     9958.7
Qu       4561 E=     -383.7102479143 steps= 1009 RMS= 0.99213E-03 Markov E=    -383.8336392     t=     9962.3
Qu       4562 E=     -385.1988738886 steps= 1054 RMS= 0.91068E-03 Markov E=    -383.7102479     t=     9966.1
Qu       4563 E=     -370.2427948847 steps=  681 RMS= 0.76510E-03 Markov E=    -385.1988739     t=     9968.3
Qu       4564 E=     -385.1988621122 steps=  574 RMS= 0.78236E-03 Markov E=    -385.1988739     t=     9970.0
Qu       4565 E=     -383.7616977601 steps=  800 RMS= 0.85018E-03 Markov E=    -385.1988621     t=     9972.8
Qu       4566 E=   146536.8254750345 steps= 5241 RMS= 0.78060E-03 Markov E=    -383.7616978     t=     9995.1
Qu       4567 E=     -373.3678011350 steps=  843 RMS= 0.77679E-03 Markov E=    -383.7616978     t=     9998.1
Qu       4568 E=     -386.1583129778 steps=  726 RMS= 0.73425E-03 Markov E=    -383.7616978     t=    10000.5
Qu       4569 E=     -382.6906489295 steps=  808 RMS= 0.58872E-03 Markov E=    -386.1583130     t=    10003.3
WARNING - Quench    4570  did not converge
Qu       4570 E=  2248674.6467271860 steps=10000 RMS=  1.8350     Markov E=    -386.1583130     t=    10046.5
Qu       4571 E=     -380.2025686728 steps=  662 RMS= 0.88939E-03 Markov E=    -386.1583130     t=    10048.6
Qu       4572 E=     -385.3986962201 steps=  756 RMS= 0.76758E-03 Markov E=    -386.1583130     t=    10051.2
Qu       4573 E=     -381.6745857617 steps=  654 RMS= 0.98930E-03 Markov E=    -385.3986962     t=    10053.3
Qu       4574 E=     1955.6718605995 steps=  743 RMS= 0.92609E-03 Markov E=    -385.3986962     t=    10055.8
Qu       4575 E=     -381.5867050741 steps=  732 RMS= 0.94282E-03 Markov E=    -385.3986962     t=    10058.2
Qu       4576 E=     -381.0864505387 steps=  851 RMS= 0.72244E-03 Markov E=    -385.3986962     t=    10061.0
Qu       4577 E=     -384.0856271067 steps=  636 RMS= 0.98447E-03 Markov E=    -385.3986962     t=    10063.0
Qu       4578 E=     -371.1124850346 steps=  849 RMS= 0.53173E-03 Markov E=    -385.3986962     t=    10065.8
Qu       4579 E=     -386.6505886135 steps=  547 RMS= 0.97977E-03 Markov E=    -385.3986962     t=    10067.4
Qu       4580 E=     -385.2068248973 steps=  752 RMS= 0.86637E-03 Markov E=    -386.6505886     t=    10069.9
Qu       4581 E=     -381.4267755215 steps=  725 RMS= 0.97367E-03 Markov E=    -386.6505886     t=    10072.2
Qu       4582 E=     -372.6720805891 steps=  851 RMS= 0.98073E-03 Markov E=    -386.6505886     t=    10075.0
Qu       4583 E=     -382.3810036486 steps=  859 RMS= 0.85481E-03 Markov E=    -386.6505886     t=    10077.9
Qu       4584 E=     -376.8148099077 steps=  833 RMS= 0.92487E-03 Markov E=    -386.6505886     t=    10080.6
Qu       4585 E=     -387.4000043230 steps=  555 RMS= 0.66934E-03 Markov E=    -386.6505886     t=    10082.3
Qu       4586 E=     -381.8426874390 steps=  673 RMS= 0.98997E-03 Markov E=    -387.4000043     t=    10084.5
Qu       4587 E=     -386.3067887806 steps=  916 RMS= 0.98861E-03 Markov E=    -387.4000043     t=    10087.7
Qu       4588 E=     -375.6654019065 steps=  851 RMS= 0.77764E-03 Markov E=    -387.4000043     t=    10090.8
Qu       4589 E=     -383.1345168348 steps=  593 RMS= 0.66025E-03 Markov E=    -387.4000043     t=    10092.8
Qu       4590 E=     -388.8766763906 steps=  730 RMS= 0.92382E-03 Markov E=    -387.4000043     t=    10095.2
Qu       4591 E=     -373.9084978366 steps=  767 RMS= 0.97920E-03 Markov E=    -388.8766764     t=    10097.7
Qu       4592 E=     -385.0048156224 steps=  910 RMS= 0.70884E-03 Markov E=    -388.8766764     t=    10100.9
Qu       4593 E=     -381.7264131745 steps=  869 RMS= 0.64327E-03 Markov E=    -388.8766764     t=    10103.9
Qu       4594 E=     -372.3175835082 steps= 1084 RMS= 0.95535E-03 Markov E=    -388.8766764     t=    10107.8
Qu       4595 E=     -386.6851712457 steps=  948 RMS= 0.99457E-03 Markov E=    -388.8766764     t=    10111.2
Qu       4596 E=     -388.8766783012 steps=  609 RMS= 0.83603E-03 Markov E=    -388.8766764     t=    10113.1
Qu       4597 E=     -380.9930407995 steps= 1062 RMS= 0.76705E-03 Markov E=    -388.8766783     t=    10116.7
Qu       4598 E=     -378.0532991585 steps=  771 RMS= 0.99724E-03 Markov E=    -388.8766783     t=    10119.4
Qu       4599 E=     -386.0202404576 steps=  915 RMS= 0.85725E-03 Markov E=    -388.8766783     t=    10122.6
Qu       4600 E=     -370.8027908564 steps=  749 RMS= 0.89802E-03 Markov E=    -386.0202405     t=    10125.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       4601 E=     -383.8993576854 steps=  625 RMS= 0.93029E-03 Markov E=    -386.0202405     t=    10127.1
Qu       4602 E=     -386.7804436136 steps=  779 RMS= 0.89823E-03 Markov E=    -386.0202405     t=    10129.8
Qu       4603 E=     -386.0809108846 steps=  727 RMS= 0.77943E-03 Markov E=    -386.7804436     t=    10132.2
Qu       4604 E=     -377.1394477288 steps=  640 RMS= 0.66097E-03 Markov E=    -386.0809109     t=    10134.2
Qu       4605 E=     -383.7349104243 steps=  614 RMS= 0.84148E-03 Markov E=    -386.0809109     t=    10136.2
Qu       4606 E=     -368.4949085268 steps=  781 RMS= 0.93992E-03 Markov E=    -386.0809109     t=    10138.9
Qu       4607 E=     -385.4862961377 steps=  909 RMS= 0.88474E-03 Markov E=    -386.0809109     t=    10142.1
WARNING - Quench    4608  did not converge
Qu       4608 E=   976492.4821511019 steps=10000 RMS=  8.7287     Markov E=    -385.4862961     t=    10186.5
Qu       4609 E=     -385.4862369788 steps=  420 RMS= 0.98471E-03 Markov E=    -385.4862961     t=    10187.7
Qu       4610 E=     -385.0598363123 steps=  464 RMS= 0.85706E-03 Markov E=    -385.4862370     t=    10189.0
Qu       4611 E=     -382.1627378764 steps=  709 RMS= 0.84835E-03 Markov E=    -385.0598363     t=    10191.4
Qu       4612 E=     -377.7694039868 steps=  567 RMS= 0.94675E-03 Markov E=    -382.1627379     t=    10193.2
Qu       4613 E=     -372.4044381015 steps=  785 RMS= 0.96194E-03 Markov E=    -382.1627379     t=    10195.8
Qu       4614 E=     -378.1252179111 steps= 1001 RMS= 0.69950E-03 Markov E=    -382.1627379     t=    10199.2
Qu       4615 E=     -385.9789882483 steps=  745 RMS= 0.82662E-03 Markov E=    -382.1627379     t=    10201.8
WARNING - Quench    4616  did not converge
Qu       4616 E=  1013446.3271207400 steps=10000 RMS= 0.52764     Markov E=    -385.9789882     t=    10245.8
Qu       4617 E=     -381.5084128025 steps=  925 RMS= 0.72071E-03 Markov E=    -385.9789882     t=    10249.1
Qu       4618 E=     -381.6148836563 steps=  914 RMS= 0.92382E-03 Markov E=    -385.9789882     t=    10252.4
Qu       4619 E=     -374.7181583828 steps=  571 RMS= 0.95482E-03 Markov E=    -385.9789882     t=    10254.2
Qu       4620 E=     -386.6716448899 steps= 1115 RMS= 0.42678E-03 Markov E=    -385.9789882     t=    10258.4
Qu       4621 E=     -380.4854388452 steps=  854 RMS= 0.85845E-03 Markov E=    -386.6716449     t=    10261.5
Qu       4622 E=     -378.3010207488 steps=  912 RMS= 0.76349E-03 Markov E=    -386.6716449     t=    10264.7
Qu       4623 E=     -376.4781421185 steps=  958 RMS= 0.51717E-03 Markov E=    -386.6716449     t=    10268.0
Qu       4624 E=     -378.1154821561 steps=  929 RMS= 0.95497E-03 Markov E=    -386.6716449     t=    10271.4
Qu       4625 E=     -386.6757809156 steps=  755 RMS= 0.91528E-03 Markov E=    -386.6716449     t=    10274.0
Qu       4626 E=     -373.6660943017 steps=  888 RMS= 0.98413E-03 Markov E=    -386.6757809     t=    10276.9
WARNING - Quench    4627  did not converge
Qu       4627 E=  1033607.5020998940 steps=10000 RMS=  1.0893     Markov E=    -386.6757809     t=    10321.7
Qu       4628 E=     -375.6996893947 steps=  885 RMS= 0.97695E-03 Markov E=    -386.6757809     t=    10324.7
Qu       4629 E=     -388.3766140664 steps=  754 RMS= 0.67264E-03 Markov E=    -386.6757809     t=    10327.2
Qu       4630 E=     -372.6795820158 steps=  692 RMS= 0.87962E-03 Markov E=    -388.3766141     t=    10329.4
Qu       4631 E=     -376.6018127605 steps=  706 RMS= 0.94630E-03 Markov E=    -388.3766141     t=    10331.8
Qu       4632 E=     -387.3742132230 steps=  722 RMS= 0.75870E-03 Markov E=    -388.3766141     t=    10334.1
Qu       4633 E=     -384.8684889768 steps=  756 RMS= 0.88105E-03 Markov E=    -387.3742132     t=    10336.7
Qu       4634 E=     -383.9198094463 steps=  980 RMS= 0.98405E-03 Markov E=    -387.3742132     t=    10340.2
Qu       4635 E=     -387.1540331409 steps=  639 RMS= 0.96981E-03 Markov E=    -387.3742132     t=    10342.2
Qu       4636 E=     -387.1540130474 steps=  569 RMS= 0.86863E-03 Markov E=    -387.1540331     t=    10344.0
Qu       4637 E=     -376.6316554546 steps=  918 RMS= 0.90085E-03 Markov E=    -387.1540130     t=    10347.3
Qu       4638 E=     -377.9632825333 steps= 1256 RMS= 0.53613E-03 Markov E=    -387.1540130     t=    10351.8
Qu       4639 E=     -378.8448773066 steps=  828 RMS= 0.92212E-03 Markov E=    -387.1540130     t=    10354.6
Qu       4640 E=     -386.1751375146 steps= 1227 RMS= 0.94169E-03 Markov E=    -387.1540130     t=    10359.0
Qu       4641 E=     -388.2038146246 steps= 1017 RMS= 0.80357E-03 Markov E=    -386.1751375     t=    10362.8
Qu       4642 E=     -374.6871751803 steps=  619 RMS= 0.96420E-03 Markov E=    -388.2038146     t=    10364.9
Qu       4643 E=     -375.8407125121 steps=  778 RMS= 0.74554E-03 Markov E=    -388.2038146     t=    10367.5
Qu       4644 E=     -382.2057859442 steps=  572 RMS= 0.89403E-03 Markov E=    -388.2038146     t=    10369.3
Qu       4645 E=     -365.2647636437 steps=  990 RMS= 0.92613E-03 Markov E=    -388.2038146     t=    10372.7
Qu       4646 E=     -367.9236261734 steps=  847 RMS= 0.96701E-03 Markov E=    -388.2038146     t=    10375.5
Qu       4647 E=     -369.5275554796 steps=  835 RMS= 0.99028E-03 Markov E=    -388.2038146     t=    10378.5
Qu       4648 E=     -379.9109894865 steps= 1310 RMS= 0.82758E-03 Markov E=    -388.2038146     t=    10383.4
Qu       4649 E=     -376.1768489422 steps=  606 RMS= 0.90231E-03 Markov E=    -388.2038146     t=    10385.3
Qu       4650 E=     2097.8823479386 steps= 1138 RMS= 0.97366E-03 Markov E=    -388.2038146     t=    10389.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       4651 E=     -383.6915958831 steps=  623 RMS= 0.90012E-03 Markov E=    -388.2038146     t=    10391.6
Qu       4652 E=     -389.0954688518 steps=  770 RMS= 0.98604E-03 Markov E=    -388.2038146     t=    10394.3
Qu       4653 E=     -390.2469675308 steps=  855 RMS= 0.78563E-03 Markov E=    -389.0954689     t=    10397.4
Qu       4654 E=     -389.4220195032 steps=  558 RMS= 0.73249E-03 Markov E=    -390.2469675     t=    10399.2
Qu       4655 E=     -389.9966859123 steps=  446 RMS= 0.95195E-03 Markov E=    -390.2469675     t=    10400.5
Qu       4656 E=     -364.1702978231 steps=  945 RMS= 0.84595E-03 Markov E=    -389.9966859     t=    10404.0
Qu       4657 E=     -380.1142592013 steps= 1122 RMS= 0.84193E-03 Markov E=    -389.9966859     t=    10408.2
Qu       4658 E=     -382.7983655279 steps=  793 RMS= 0.63772E-03 Markov E=    -389.9966859     t=    10410.8
Qu       4659 E=     -388.0009476060 steps=  976 RMS= 0.98780E-03 Markov E=    -389.9966859     t=    10414.4
Qu       4660 E=     -389.6974302811 steps=  600 RMS= 0.96377E-03 Markov E=    -389.9966859     t=    10416.4
Qu       4661 E=     2103.3715394272 steps= 1040 RMS= 0.99368E-03 Markov E=    -389.9966859     t=    10420.2
Qu       4662 E=     -378.0442050262 steps=  714 RMS= 0.71208E-03 Markov E=    -389.9966859     t=    10422.6
Qu       4663 E=     -391.0167204247 steps= 1423 RMS= 0.80920E-03 Markov E=    -389.9966859     t=    10428.0
Qu       4664 E=     -377.2775736797 steps=  695 RMS= 0.86895E-03 Markov E=    -391.0167204     t=    10430.3
Qu       4665 E=     -380.0241165415 steps=  972 RMS= 0.96386E-03 Markov E=    -391.0167204     t=    10433.7
Qu       4666 E=     -371.8666255106 steps= 1331 RMS= 0.99972E-03 Markov E=    -391.0167204     t=    10438.5
Qu       4667 E=     -391.0167012481 steps=  847 RMS= 0.62173E-03 Markov E=    -391.0167204     t=    10441.5
Qu       4668 E=     -377.3289061321 steps=  707 RMS= 0.86052E-03 Markov E=    -391.0167012     t=    10443.6
Qu       4669 E=     -386.1967069035 steps=  531 RMS= 0.95394E-03 Markov E=    -391.0167012     t=    10445.2
Qu       4670 E=     -391.0166529400 steps=  730 RMS= 0.98028E-03 Markov E=    -391.0167012     t=    10447.6
Qu       4671 E=     -394.3252949914 steps=  565 RMS= 0.96779E-03 Markov E=    -391.0166529     t=    10449.3
Qu       4672 E=     -394.4713395662 steps=  729 RMS= 0.94943E-03 Markov E=    -394.3252950     t=    10451.7
Qu       4673 E=     -383.8186299203 steps=  509 RMS= 0.91381E-03 Markov E=    -394.4713396     t=    10453.2
Qu       4674 E=     -394.4713752995 steps=  698 RMS= 0.59123E-03 Markov E=    -394.4713396     t=    10455.5
Qu       4675 E=     -391.5847574760 steps=  613 RMS= 0.93145E-03 Markov E=    -394.4713753     t=    10457.5
Qu       4676 E=     -391.2718503471 steps=  818 RMS= 0.86127E-03 Markov E=    -394.4713753     t=    10460.3
Qu       4677 E=     -384.4133846591 steps=  905 RMS= 0.83976E-03 Markov E=    -394.4713753     t=    10463.5
Qu       4678 E=     -387.8968729861 steps=  673 RMS= 0.81097E-03 Markov E=    -394.4713753     t=    10465.7
Qu       4679 E=     -380.7187464852 steps=  709 RMS= 0.96598E-03 Markov E=    -394.4713753     t=    10468.1
Qu       4680 E=     -394.4712561138 steps=  731 RMS= 0.91070E-03 Markov E=    -394.4713753     t=    10470.5
WARNING - Quench    4681  did not converge
Qu       4681 E=  1250019.7394171520 steps=10000 RMS=  6.6900     Markov E=    -394.4712561     t=    10514.3
Qu       4682 E=     -390.7015590394 steps=  515 RMS= 0.93897E-03 Markov E=    -394.4712561     t=    10515.8
Qu       4683 E=     -391.6680922831 steps=  743 RMS= 0.91329E-03 Markov E=    -394.4712561     t=    10518.3
Qu       4684 E=     -383.7079507336 steps=  682 RMS= 0.79503E-03 Markov E=    -394.4712561     t=    10520.5
Qu       4685 E=     -394.4713699757 steps=  987 RMS= 0.85686E-03 Markov E=    -394.4712561     t=    10524.0
Qu       4686 E=     -383.8133401803 steps=  538 RMS= 0.98208E-03 Markov E=    -394.4713700     t=    10525.6
Qu       4687 E=     -393.0109077240 steps=  651 RMS= 0.72994E-03 Markov E=    -394.4713700     t=    10527.8
Qu       4688 E=     -393.0107723057 steps=  829 RMS= 0.98040E-03 Markov E=    -393.0109077     t=    10530.6
Qu       4689 E=     -393.9751994290 steps=  635 RMS= 0.98170E-03 Markov E=    -393.0107723     t=    10532.7
Qu       4690 E=     -390.7731402995 steps=  882 RMS= 0.78708E-03 Markov E=    -393.9751994     t=    10535.9
WARNING - Quench    4691  did not converge
Qu       4691 E=   967700.9941070008 steps=10000 RMS=  8.9323     Markov E=    -393.9751994     t=    10579.9
Qu       4692 E=     -383.0248964460 steps=  642 RMS= 0.87826E-03 Markov E=    -393.9751994     t=    10582.0
Qu       4693 E=     -392.8711431529 steps=  519 RMS= 0.85458E-03 Markov E=    -393.9751994     t=    10583.6
Qu       4694 E=     -382.1407139189 steps=  853 RMS= 0.87990E-03 Markov E=    -392.8711432     t=    10586.6
Qu       4695 E=     -387.8398848285 steps=  633 RMS= 0.94474E-03 Markov E=    -392.8711432     t=    10588.6
Qu       4696 E=     -369.0336136484 steps= 1091 RMS= 0.83867E-03 Markov E=    -392.8711432     t=    10592.7
Qu       4697 E=     -393.9873024933 steps=  856 RMS= 0.77126E-03 Markov E=    -392.8711432     t=    10595.7
Qu       4698 E=     -394.7260167928 steps=  773 RMS= 0.79036E-03 Markov E=    -393.9873025     t=    10598.4
Qu       4699 E=     -391.9004088626 steps=  483 RMS= 0.93029E-03 Markov E=    -394.7260168     t=    10599.8
Qu       4700 E=     -390.4310382415 steps=  605 RMS= 0.98250E-03 Markov E=    -391.9004089     t=    10601.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       4701 E=     -385.6388916276 steps=  590 RMS= 0.57985E-03 Markov E=    -391.9004089     t=    10603.6
Qu       4702 E=     -373.7942086488 steps=  861 RMS= 0.91661E-03 Markov E=    -391.9004089     t=    10606.7
Qu       4703 E=     -385.7982277946 steps= 1117 RMS= 0.69791E-03 Markov E=    -391.9004089     t=    10610.7
Qu       4704 E=     -391.9005184322 steps=  439 RMS= 0.92071E-03 Markov E=    -391.9004089     t=    10611.9
Qu       4705 E=     -389.9664886354 steps= 1100 RMS= 0.87923E-03 Markov E=    -391.9005184     t=    10615.8
Qu       4706 E=     -367.4452998351 steps= 1379 RMS= 0.81261E-03 Markov E=    -391.9005184     t=    10620.8
Qu       4707 E=     -377.0988604517 steps=  978 RMS= 0.99344E-03 Markov E=    -391.9005184     t=    10624.1
Qu       4708 E=     -378.9831893147 steps=  505 RMS= 0.99416E-03 Markov E=    -391.9005184     t=    10625.6
Qu       4709 E=     -392.7251706933 steps=  620 RMS= 0.68925E-03 Markov E=    -391.9005184     t=    10627.6
Qu       4710 E=     -391.0398995304 steps=  480 RMS= 0.80517E-03 Markov E=    -392.7251707     t=    10629.0
Qu       4711 E=     -393.1390708588 steps=  804 RMS= 0.93563E-03 Markov E=    -392.7251707     t=    10631.8
Qu       4712 E=     -389.4684825928 steps=  602 RMS= 0.95445E-03 Markov E=    -393.1390709     t=    10633.7
Qu       4713 E=     -393.1389464283 steps=  454 RMS= 0.87393E-03 Markov E=    -393.1390709     t=    10634.9
Qu       4714 E=     -391.0479732367 steps=  691 RMS= 0.88362E-03 Markov E=    -393.1389464     t=    10637.3
Qu       4715 E=     -393.0558060797 steps=  874 RMS= 0.59973E-03 Markov E=    -393.1389464     t=    10640.4
Qu       4716 E=     -397.0776729958 steps=  730 RMS= 0.85398E-03 Markov E=    -393.0558061     t=    10642.8
WARNING - Quench    4717  did not converge
Qu       4717 E=   974730.5695394636 steps=10000 RMS=  19.279     Markov E=    -397.0776730     t=    10687.8
Qu       4718 E=     -390.7958307132 steps= 1018 RMS= 0.97439E-03 Markov E=    -397.0776730     t=    10691.4
Qu       4719 E=     -387.3949681717 steps=  597 RMS= 0.83150E-03 Markov E=    -397.0776730     t=    10693.3
Qu       4720 E=     -385.4746640586 steps=  713 RMS= 0.90852E-03 Markov E=    -397.0776730     t=    10695.6
WARNING - Quench    4721  did not converge
Qu       4721 E=  1251886.0904662090 steps=10000 RMS= 0.86351     Markov E=    -397.0776730     t=    10740.3
Qu       4722 E=     -383.2554952994 steps=  637 RMS= 0.83411E-03 Markov E=    -397.0776730     t=    10742.4
Qu       4723 E=     -396.8768610936 steps= 1242 RMS= 0.98458E-03 Markov E=    -397.0776730     t=    10746.9
Qu       4724 E=     -374.9834935776 steps=  653 RMS= 0.94966E-03 Markov E=    -396.8768611     t=    10749.0
Qu       4725 E=     -396.8422716606 steps=  773 RMS= 0.96745E-03 Markov E=    -396.8768611     t=    10751.6
Qu       4726 E=     -388.6067517649 steps=  590 RMS= 0.96405E-03 Markov E=    -396.8422717     t=    10753.5
Qu       4727 E=     -398.4222962175 steps=  661 RMS= 0.94701E-03 Markov E=    -396.8422717     t=    10755.7
Qu       4728 E=     -393.6812302270 steps=  634 RMS= 0.95650E-03 Markov E=    -398.4222962     t=    10757.7
Qu       4729 E=     -391.2322130333 steps=  612 RMS= 0.82259E-03 Markov E=    -398.4222962     t=    10759.7
Qu       4730 E=     -391.2275203380 steps=  874 RMS= 0.89464E-03 Markov E=    -398.4222962     t=    10762.7
Qu       4731 E=     -376.7515917479 steps= 1142 RMS= 0.98272E-03 Markov E=    -398.4222962     t=    10766.9
Qu       4732 E=     -393.4834018189 steps=  633 RMS= 0.89037E-03 Markov E=    -398.4222962     t=    10768.9
Qu       4733 E=     -389.7379931718 steps= 1039 RMS= 0.87480E-03 Markov E=    -398.4222962     t=    10772.6
Qu       4734 E=     -398.3839449167 steps=  507 RMS= 0.95402E-03 Markov E=    -398.4222962     t=    10774.2
Qu       4735 E=     -393.4953541819 steps=  645 RMS= 0.71512E-03 Markov E=    -398.3839449     t=    10776.2
Qu       4736 E=     -398.6318170133 steps=  489 RMS= 0.98672E-03 Markov E=    -398.3839449     t=    10777.7
Qu       4737 E=     -398.6318243486 steps=  445 RMS= 0.95990E-03 Markov E=    -398.6318170     t=    10779.0
Qu       4738 E=     -380.1503200580 steps=  964 RMS= 0.73245E-03 Markov E=    -398.6318243     t=    10782.1
Qu       4739 E=     -395.8555714801 steps=  647 RMS= 0.91024E-03 Markov E=    -398.6318243     t=    10784.3
Qu       4740 E=     -398.6318167407 steps=  749 RMS= 0.70264E-03 Markov E=    -398.6318243     t=    10786.8
Qu       4741 E=     -398.5899916790 steps=  805 RMS= 0.96376E-03 Markov E=    -398.6318167     t=    10789.6
Qu       4742 E=     -397.5066310558 steps=  626 RMS= 0.86111E-03 Markov E=    -398.5899917     t=    10791.7
WARNING - Quench    4743  did not converge
Qu       4743 E=   418459.5404620959 steps=10000 RMS= 0.23270E-01 Markov E=    -398.5899917     t=    10837.0
Qu       4744 E=     -393.8165749866 steps=  676 RMS= 0.81173E-03 Markov E=    -398.5899917     t=    10839.3
Qu       4745 E=     -381.7080601596 steps=  605 RMS= 0.94208E-03 Markov E=    -398.5899917     t=    10841.3
Qu       4746 E=     3315.9612856487 steps= 1127 RMS= 0.81855E-03 Markov E=    -398.5899917     t=    10845.4
Qu       4747 E=     -385.6349997130 steps=  594 RMS= 0.97291E-03 Markov E=    -398.5899917     t=    10847.2
Qu       4748 E=     -361.2746980239 steps=  820 RMS= 0.88130E-03 Markov E=    -398.5899917     t=    10849.9
Qu       4749 E=     -378.3944084885 steps=  737 RMS= 0.87922E-03 Markov E=    -398.5899917     t=    10852.3
Qu       4750 E=     -388.8710135325 steps=  809 RMS= 0.90855E-03 Markov E=    -398.5899917     t=    10855.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       4751 E=     -385.2370744204 steps=  715 RMS= 0.94164E-03 Markov E=    -398.5899917     t=    10857.5
Qu       4752 E=     -397.3595222471 steps=  677 RMS= 0.92180E-03 Markov E=    -398.5899917     t=    10859.7
Qu       4753 E=     -398.1309695471 steps=  528 RMS= 0.85164E-03 Markov E=    -398.5899917     t=    10861.3
Qu       4754 E=     -393.5690042634 steps=  691 RMS= 0.80256E-03 Markov E=    -398.1309695     t=    10863.6
Qu       4755 E=     -384.8071792552 steps=  960 RMS= 0.99494E-03 Markov E=    -398.1309695     t=    10866.9
Qu       4756 E=     -385.6156749995 steps=  777 RMS= 0.86331E-03 Markov E=    -398.1309695     t=    10869.6
Qu       4757 E=     -387.2120162629 steps=  640 RMS= 0.83443E-03 Markov E=    -398.1309695     t=    10871.7
WARNING - Quench    4758  did not converge
Qu       4758 E=  2589467.4071744310 steps=10000 RMS=  1.7662     Markov E=    -398.1309695     t=    10918.2
Qu       4759 E=     -392.6714165692 steps=  918 RMS= 0.91270E-03 Markov E=    -398.1309695     t=    10921.5
Qu       4760 E=     -387.0089334890 steps=  747 RMS= 0.82911E-03 Markov E=    -398.1309695     t=    10924.0
Qu       4761 E=     -396.6555762317 steps=  431 RMS= 0.86705E-03 Markov E=    -398.1309695     t=    10925.2
Qu       4762 E=     -398.1320358410 steps=  445 RMS= 0.97797E-03 Markov E=    -398.1309695     t=    10926.4
Qu       4763 E=     -392.2504132497 steps=  597 RMS= 0.98955E-03 Markov E=    -398.1320358     t=    10928.3
Qu       4764 E=     -398.1320596623 steps=  623 RMS= 0.74453E-03 Markov E=    -398.1320358     t=    10930.3
Qu       4765 E=     -398.1320388573 steps=  532 RMS= 0.97621E-03 Markov E=    -398.1320597     t=    10932.0
Qu       4766 E=     -398.4295131327 steps=  470 RMS= 0.75350E-03 Markov E=    -398.1320389     t=    10933.3
Qu       4767 E=     -386.3793090428 steps=  916 RMS= 0.75946E-03 Markov E=    -398.4295131     t=    10936.6
WARNING - Quench    4768  did not converge
Qu       4768 E=  2021466.2865173820 steps=10000 RMS=  7.5905     Markov E=    -398.4295131     t=    10982.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu       4769 E=     -398.4295064168 steps=  464 RMS= 0.93656E-03 Markov E=    -398.4295131     t=    10983.6
Qu       4770 E=     -380.8186074978 steps=  809 RMS= 0.93603E-03 Markov E=    -398.4295064     t=    10986.3
Qu       4771 E=     -390.3952965729 steps=  732 RMS= 0.97764E-03 Markov E=    -398.4295064     t=    10988.9
Qu       4772 E=     -374.2119093438 steps=  819 RMS= 0.67389E-03 Markov E=    -398.4295064     t=    10991.7
Qu       4773 E=     -398.7340306193 steps=  439 RMS= 0.91848E-03 Markov E=    -398.4295064     t=    10992.9
Qu       4774 E=     -394.2687391276 steps=  477 RMS= 0.94670E-03 Markov E=    -398.7340306     t=    10994.3
Qu       4775 E=     -386.0226551156 steps=  766 RMS= 0.79277E-03 Markov E=    -398.7340306     t=    10996.9
Qu       4776 E=     -375.7176539734 steps=  631 RMS= 0.97377E-03 Markov E=    -398.7340306     t=    10999.0
Qu       4777 E=     -386.1975461038 steps=  772 RMS= 0.88647E-03 Markov E=    -398.7340306     t=    11001.5
Qu       4778 E=     -392.8557750021 steps=  326 RMS= 0.87524E-03 Markov E=    -398.7340306     t=    11002.4
Qu       4779 E=     -390.2424213645 steps=  465 RMS= 0.80386E-03 Markov E=    -398.7340306     t=    11003.7
Qu       4780 E=     -392.3796768114 steps=  775 RMS= 0.43436E-03 Markov E=    -398.7340306     t=    11006.4
Qu       4781 E=     -382.6412379266 steps=  818 RMS= 0.90892E-03 Markov E=    -398.7340306     t=    11009.1
Qu       4782 E=     -381.7751119469 steps=  905 RMS= 0.70070E-03 Markov E=    -398.7340306     t=    11012.2
Qu       4783 E=     -388.8603991202 steps=  630 RMS= 0.90128E-03 Markov E=    -398.7340306     t=    11014.3
Qu       4784 E=     -396.6138097819 steps=  892 RMS= 0.68078E-03 Markov E=    -398.7340306     t=    11017.5
Qu       4785 E=     -383.6332184677 steps=  436 RMS= 0.89428E-03 Markov E=    -398.7340306     t=    11018.7
Qu       4786 E=     -397.5859651051 steps=  626 RMS= 0.79375E-03 Markov E=    -398.7340306     t=    11020.7
Qu       4787 E=     -378.8732532249 steps=  973 RMS= 0.81324E-03 Markov E=    -397.5859651     t=    11024.2
Qu       4788 E=     -385.0589348547 steps=  866 RMS= 0.69593E-03 Markov E=    -397.5859651     t=    11027.1
Qu       4789 E=     -382.8314076563 steps=  621 RMS= 0.90862E-03 Markov E=    -397.5859651     t=    11029.0
Qu       4790 E=   416012.9087921782 steps= 7751 RMS= 0.75891E-03 Markov E=    -397.5859651     t=    11063.1
Qu       4791 E=     -397.5861337167 steps= 1200 RMS= 0.90603E-03 Markov E=    -397.5859651     t=    11067.5
Qu       4792 E=     -384.6522816568 steps= 1048 RMS= 0.82103E-03 Markov E=    -397.5861337     t=    11071.3
Qu       4793 E=     -395.7411607742 steps=  797 RMS= 0.79820E-03 Markov E=    -397.5861337     t=    11074.0
Qu       4794 E=     -395.9173500496 steps=  648 RMS= 0.92108E-03 Markov E=    -397.5861337     t=    11076.1
Qu       4795 E=     -395.6180324479 steps=  709 RMS= 0.96274E-03 Markov E=    -395.9173500     t=    11078.5
Qu       4796 E=     -392.8720633419 steps=  629 RMS= 0.78617E-03 Markov E=    -395.9173500     t=    11080.5
Qu       4797 E=     -396.8831365725 steps= 1189 RMS= 0.46247E-03 Markov E=    -395.9173500     t=    11085.0
Qu       4798 E=     -389.8467483208 steps=  877 RMS= 0.86016E-03 Markov E=    -396.8831366     t=    11088.0
Qu       4799 E=     -369.8159736457 steps=  685 RMS= 0.73879E-03 Markov E=    -396.8831366     t=    11090.3
Qu       4800 E=     -393.6998093291 steps=  741 RMS= 0.68698E-03 Markov E=    -396.8831366     t=    11092.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       4801 E=     -375.3455137241 steps=  813 RMS= 0.97520E-03 Markov E=    -396.8831366     t=    11095.7
Qu       4802 E=     -379.6523928773 steps= 1055 RMS= 0.94640E-03 Markov E=    -396.8831366     t=    11099.3
Qu       4803 E=     -382.2801663846 steps=  866 RMS= 0.98580E-03 Markov E=    -396.8831366     t=    11102.3
Qu       4804 E=     -384.7323465741 steps=  676 RMS= 0.88208E-03 Markov E=    -396.8831366     t=    11104.5
Qu       4805 E=     -378.9731713145 steps=  704 RMS= 0.88408E-03 Markov E=    -396.8831366     t=    11106.8
Qu       4806 E=     -398.0584110198 steps=  461 RMS= 0.91507E-03 Markov E=    -396.8831366     t=    11108.1
Qu       4807 E=     -394.2221420802 steps=  531 RMS= 0.94734E-03 Markov E=    -398.0584110     t=    11109.8
Qu       4808 E=     -394.8382563892 steps=  869 RMS= 0.91538E-03 Markov E=    -398.0584110     t=    11112.9
Qu       4809 E=     -390.2486766370 steps= 1007 RMS= 0.83902E-03 Markov E=    -398.0584110     t=    11116.5
Qu       4810 E=     -387.7899805566 steps=  564 RMS= 0.75540E-03 Markov E=    -398.0584110     t=    11118.3
Qu       4811 E=     -397.8212448862 steps=  464 RMS= 0.88268E-03 Markov E=    -398.0584110     t=    11119.7
Qu       4812 E=     -395.9436266980 steps=  867 RMS= 0.88417E-03 Markov E=    -398.0584110     t=    11122.7
Qu       4813 E=     -390.9973639956 steps= 1000 RMS= 0.84103E-03 Markov E=    -398.0584110     t=    11126.5
Qu       4814 E=     -391.9081469864 steps=  480 RMS= 0.63288E-03 Markov E=    -398.0584110     t=    11127.9
Qu       4815 E=     -388.0650505283 steps=  903 RMS= 0.84050E-03 Markov E=    -398.0584110     t=    11131.1
Qu       4816 E=     -392.8603420283 steps=  754 RMS= 0.99542E-03 Markov E=    -398.0584110     t=    11133.7
Qu       4817 E=     -374.1967483311 steps=  621 RMS= 0.92040E-03 Markov E=    -398.0584110     t=    11135.6
Qu       4818 E=     -393.9730185476 steps=  451 RMS= 0.84131E-03 Markov E=    -398.0584110     t=    11136.9
Qu       4819 E=     -387.2670561325 steps=  650 RMS= 0.97422E-03 Markov E=    -398.0584110     t=    11139.1
Qu       4820 E=     -382.7197649496 steps=  657 RMS= 0.98614E-03 Markov E=    -398.0584110     t=    11141.2
Qu       4821 E=     -392.4623522659 steps=  809 RMS= 0.87009E-03 Markov E=    -398.0584110     t=    11144.0
Qu       4822 E=     -396.7890746125 steps=  579 RMS= 0.80976E-03 Markov E=    -398.0584110     t=    11145.8
Qu       4823 E=     -392.9443914278 steps=  543 RMS= 0.82446E-03 Markov E=    -396.7890746     t=    11147.5
Qu       4824 E=     -383.1151665427 steps=  657 RMS= 0.81387E-03 Markov E=    -396.7890746     t=    11149.5
Qu       4825 E=     -391.4495664972 steps=  941 RMS= 0.83773E-03 Markov E=    -396.7890746     t=    11152.9
Qu       4826 E=     -385.6936889180 steps=  725 RMS= 0.84958E-03 Markov E=    -396.7890746     t=    11155.3
Qu       4827 E=     -392.9707102892 steps=  553 RMS= 0.59707E-03 Markov E=    -396.7890746     t=    11157.0
Qu       4828 E=     2098.3057083780 steps=  580 RMS= 0.76962E-03 Markov E=    -396.7890746     t=    11158.8
Qu       4829 E=     -396.7890922199 steps=  722 RMS= 0.60647E-03 Markov E=    -396.7890746     t=    11161.2
Qu       4830 E=     -394.8759971396 steps=  676 RMS= 0.84753E-03 Markov E=    -396.7890922     t=    11163.4
Qu       4831 E=     -396.7890034511 steps=  837 RMS= 0.86214E-03 Markov E=    -396.7890922     t=    11166.3
Qu       4832 E=     -392.4878083138 steps=  700 RMS= 0.62076E-03 Markov E=    -396.7890035     t=    11168.6
Qu       4833 E=     -396.1221894977 steps=  772 RMS= 0.92170E-03 Markov E=    -392.4878083     t=    11171.3
Qu       4834 E=   146435.4845779645 steps= 5582 RMS= 0.64129E-03 Markov E=    -396.1221895     t=    11195.3
Qu       4835 E=     -379.6037754618 steps=  619 RMS= 0.90646E-03 Markov E=    -396.1221895     t=    11197.2
Qu       4836 E=     -394.2931140936 steps=  988 RMS= 0.95616E-03 Markov E=    -396.1221895     t=    11200.8
Qu       4837 E=     -387.3630585982 steps=  647 RMS= 0.88183E-03 Markov E=    -396.1221895     t=    11202.8
Qu       4838 E=     -390.7767835419 steps=  525 RMS= 0.97086E-03 Markov E=    -396.1221895     t=    11204.4
Qu       4839 E=     -396.1222498112 steps=  495 RMS= 0.92249E-03 Markov E=    -396.1221895     t=    11205.9
Qu       4840 E=     -389.3790455512 steps=  828 RMS= 0.98749E-03 Markov E=    -396.1222498     t=    11208.7
Qu       4841 E=     -392.0512312139 steps=  612 RMS= 0.91897E-03 Markov E=    -396.1222498     t=    11210.6
Qu       4842 E=     -387.9552977485 steps=  692 RMS= 0.95014E-03 Markov E=    -396.1222498     t=    11212.9
Qu       4843 E=     -387.8199549615 steps=  514 RMS= 0.97391E-03 Markov E=    -396.1222498     t=    11214.5
Qu       4844 E=     2788.0429991454 steps=  871 RMS= 0.72421E-03 Markov E=    -396.1222498     t=    11217.5
Qu       4845 E=     -396.1222253254 steps=  636 RMS= 0.96314E-03 Markov E=    -396.1222498     t=    11219.6
Qu       4846 E=     -396.6201125930 steps=  481 RMS= 0.85718E-03 Markov E=    -396.1222253     t=    11221.0
Qu       4847 E=     -385.3999081290 steps=  781 RMS= 0.94987E-03 Markov E=    -396.6201126     t=    11223.8
Qu       4848 E=     -391.0259132210 steps=  900 RMS= 0.92459E-03 Markov E=    -396.6201126     t=    11227.0
Qu       4849 E=     -395.9559193153 steps=  419 RMS= 0.99052E-03 Markov E=    -396.6201126     t=    11228.2
Qu       4850 E=     -387.3665185847 steps=  712 RMS= 0.96783E-03 Markov E=    -395.9559193     t=    11230.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       4851 E=     -379.4064449903 steps=  770 RMS= 0.89377E-03 Markov E=    -395.9559193     t=    11233.0
Qu       4852 E=     -397.5683494592 steps=  439 RMS= 0.91510E-03 Markov E=    -395.9559193     t=    11234.3
Qu       4853 E=     -395.7679486129 steps=  604 RMS= 0.97341E-03 Markov E=    -397.5683495     t=    11236.2
Qu       4854 E=     -394.4062499787 steps=  519 RMS= 0.98216E-03 Markov E=    -395.7679486     t=    11237.8
Qu       4855 E=     -383.5336834531 steps=  704 RMS= 0.90959E-03 Markov E=    -395.7679486     t=    11240.2
WARNING - Quench    4856  did not converge
Qu       4856 E=   388601.5891010899 steps=10000 RMS= 0.25077     Markov E=    -395.7679486     t=    11285.0
Qu       4857 E=     -385.3577981329 steps=  462 RMS= 0.75722E-03 Markov E=    -395.7679486     t=    11286.3
Qu       4858 E=     -392.9869124296 steps=  683 RMS= 0.87360E-03 Markov E=    -395.7679486     t=    11288.5
Qu       4859 E=     2096.0180174237 steps=  816 RMS= 0.82852E-03 Markov E=    -395.7679486     t=    11291.3
Qu       4860 E=     -392.9868947981 steps=  564 RMS= 0.81546E-03 Markov E=    -395.7679486     t=    11293.0
Qu       4861 E=     -391.3554811400 steps=  590 RMS= 0.89068E-03 Markov E=    -395.7679486     t=    11294.8
Qu       4862 E=     -395.7679467822 steps=  751 RMS= 0.95751E-03 Markov E=    -395.7679486     t=    11297.4
Qu       4863 E=     -395.7679461915 steps=  701 RMS= 0.92294E-03 Markov E=    -395.7679468     t=    11299.8
Qu       4864 E=     -394.5564614648 steps=  395 RMS= 0.98475E-03 Markov E=    -395.7679462     t=    11300.9
Qu       4865 E=     2995.4268129914 steps=  721 RMS= 0.80611E-03 Markov E=    -394.5564615     t=    11303.4
Qu       4866 E=     -390.2047150225 steps=  712 RMS= 0.72013E-03 Markov E=    -394.5564615     t=    11305.8
Qu       4867 E=     -389.3256895274 steps=  944 RMS= 0.79534E-03 Markov E=    -394.5564615     t=    11309.2
Qu       4868 E=     -389.6167503974 steps=  464 RMS= 0.83256E-03 Markov E=    -394.5564615     t=    11310.5
Qu       4869 E=     -382.1113046271 steps=  716 RMS= 0.90077E-03 Markov E=    -394.5564615     t=    11313.0
Qu       4870 E=     -379.8663145097 steps=  987 RMS= 0.72177E-03 Markov E=    -394.5564615     t=    11316.5
WARNING - Quench    4871  did not converge
Qu       4871 E=  1008547.6999637960 steps=10000 RMS=  1.4632     Markov E=    -394.5564615     t=    11360.9
Qu       4872 E=     -398.6823441337 steps=  462 RMS= 0.96173E-03 Markov E=    -394.5564615     t=    11362.2
Qu       4873 E=     -396.8399173734 steps=  350 RMS= 0.96575E-03 Markov E=    -398.6823441     t=    11363.1
Qu       4874 E=     -396.7890187602 steps=  435 RMS= 0.84114E-03 Markov E=    -398.6823441     t=    11364.3
Qu       4875 E=     -390.8373827123 steps=  610 RMS= 0.94364E-03 Markov E=    -398.6823441     t=    11366.2
Qu       4876 E=     -392.0314200810 steps=  567 RMS= 0.99957E-03 Markov E=    -398.6823441     t=    11368.0
Qu       4877 E=     -400.1038576752 steps=  488 RMS= 0.97312E-03 Markov E=    -398.6823441     t=    11369.4
Qu       4878 E=     -390.3488252103 steps=  432 RMS= 0.86497E-03 Markov E=    -400.1038577     t=    11370.6
Qu       4879 E=     -388.0939883164 steps=  917 RMS= 0.48263E-03 Markov E=    -400.1038577     t=    11373.9
Qu       4880 E=     -397.0134704297 steps=  782 RMS= 0.98956E-03 Markov E=    -400.1038577     t=    11376.6
Qu       4881 E=     -372.5758011911 steps=  709 RMS= 0.96681E-03 Markov E=    -397.0134704     t=    11378.9
Qu       4882 E=     -400.1038589324 steps=  453 RMS= 0.91102E-03 Markov E=    -397.0134704     t=    11380.2
Qu       4883 E=     -377.2733113162 steps=  768 RMS= 0.77067E-03 Markov E=    -400.1038589     t=    11382.8
Qu       4884 E=     -400.1038417249 steps=  449 RMS= 0.89849E-03 Markov E=    -400.1038589     t=    11384.0
Qu       4885 E=     -393.3825817647 steps=  381 RMS= 0.99774E-03 Markov E=    -400.1038417     t=    11385.1
Qu       4886 E=     -381.0224979057 steps=  638 RMS= 0.97747E-03 Markov E=    -400.1038417     t=    11387.0
WARNING - Quench    4887  did not converge
Qu       4887 E=   416219.3636386025 steps=10000 RMS= 0.26896E-01 Markov E=    -400.1038417     t=    11431.9
Qu       4888 E=     -380.3593744872 steps=  493 RMS= 0.98537E-03 Markov E=    -400.1038417     t=    11433.3
Qu       4889 E=     -394.7203642370 steps=  545 RMS= 0.98315E-03 Markov E=    -400.1038417     t=    11435.1
Qu       4890 E=     -381.5432508212 steps=  413 RMS= 0.97271E-03 Markov E=    -400.1038417     t=    11436.2
Qu       4891 E=     -388.9626761323 steps=  998 RMS= 0.87239E-03 Markov E=    -400.1038417     t=    11439.7
Qu       4892 E=     -390.3487592774 steps=  704 RMS= 0.84015E-03 Markov E=    -400.1038417     t=    11442.1
Qu       4893 E=     -389.8593849329 steps=  598 RMS= 0.85327E-03 Markov E=    -400.1038417     t=    11444.0
Qu       4894 E=     -375.8618812330 steps=  567 RMS= 0.87477E-03 Markov E=    -400.1038417     t=    11445.7
WARNING - Quench    4895  did not converge
Qu       4895 E=   600909.5520328184 steps=10000 RMS= 0.12600     Markov E=    -400.1038417     t=    11491.2
WARNING - Quench    4896  did not converge
Qu       4896 E=  1073267.2658168130 steps=10000 RMS= 0.21466     Markov E=    -400.1038417     t=    11536.6
Qu       4897 E=     -396.8399196918 steps=  651 RMS= 0.86327E-03 Markov E=    -400.1038417     t=    11538.7
Qu       4898 E=     -400.1038511973 steps=  426 RMS= 0.89663E-03 Markov E=    -400.1038417     t=    11539.9
Qu       4899 E=     -400.1038472023 steps=  523 RMS= 0.99252E-03 Markov E=    -400.1038512     t=    11541.5
Qu       4900 E=     -397.3551163034 steps=  613 RMS= 0.80050E-03 Markov E=    -400.1038472     t=    11543.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       4901 E=     -382.0068495070 steps=  398 RMS= 0.93293E-03 Markov E=    -400.1038472     t=    11544.6
Qu       4902 E=     -400.1038396161 steps=  354 RMS= 0.89326E-03 Markov E=    -400.1038472     t=    11545.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4903  did not converge
Qu       4903 E=  1065061.0356539010 steps=  200 RMS=  47163.     Markov E=    -400.1038396     t=    11546.7
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu       4904 E=     -395.3252493027 steps=  419 RMS= 0.81898E-03 Markov E=    -400.1038396     t=    11547.8
Qu       4905 E=     -383.4015304372 steps=  665 RMS= 0.92881E-03 Markov E=    -400.1038396     t=    11550.0
Qu       4906 E=     -396.3087690066 steps=  670 RMS= 0.83736E-03 Markov E=    -400.1038396     t=    11552.2
Qu       4907 E=     -392.9488530078 steps=  956 RMS= 0.87649E-03 Markov E=    -400.1038396     t=    11555.7
Qu       4908 E=     -380.2995851660 steps=  784 RMS= 0.72101E-03 Markov E=    -400.1038396     t=    11558.5
Qu       4909 E=     -400.1038336188 steps=  399 RMS= 0.86428E-03 Markov E=    -400.1038396     t=    11559.6
Qu       4910 E=     -397.6702350777 steps=  522 RMS= 0.83263E-03 Markov E=    -400.1038336     t=    11561.1
Qu       4911 E=     -396.8399270134 steps=  729 RMS= 0.71735E-03 Markov E=    -400.1038336     t=    11563.6
Qu       4912 E=     -388.9250101064 steps=  524 RMS= 0.94951E-03 Markov E=    -400.1038336     t=    11565.2
Qu       4913 E=     -388.0139404456 steps= 1126 RMS= 0.97986E-03 Markov E=    -400.1038336     t=    11569.4
Qu       4914 E=     -395.7968006997 steps=  666 RMS= 0.81664E-03 Markov E=    -400.1038336     t=    11571.6
Qu       4915 E=     -373.9011002088 steps= 1082 RMS= 0.76839E-03 Markov E=    -400.1038336     t=    11575.6
Qu       4916 E=     -380.8701524012 steps=  713 RMS= 0.90375E-03 Markov E=    -400.1038336     t=    11578.0
Qu       4917 E=     -393.9807446843 steps=  632 RMS= 0.95427E-03 Markov E=    -400.1038336     t=    11580.0
WARNING - Quench    4918  did not converge
Qu       4918 E=  1011369.5943138820 steps=10000 RMS=  1.1980     Markov E=    -400.1038336     t=    11624.6
Qu       4919 E=     -395.4676164348 steps=  719 RMS= 0.86214E-03 Markov E=    -400.1038336     t=    11627.0
Qu       4920 E=     -396.8399427452 steps=  609 RMS= 0.88366E-03 Markov E=    -400.1038336     t=    11629.0
Qu       4921 E=     -380.6748225930 steps=  815 RMS= 0.73474E-03 Markov E=    -400.1038336     t=    11631.9
Qu       4922 E=     -391.2358700666 steps=  689 RMS= 0.97109E-03 Markov E=    -400.1038336     t=    11634.2
Qu       4923 E=     -391.1946391857 steps=  767 RMS= 0.73673E-03 Markov E=    -400.1038336     t=    11636.9
Qu       4924 E=   417538.8043955673 steps= 5020 RMS= 0.92405E-03 Markov E=    -400.1038336     t=    11659.0
Qu       4925 E=     -395.1265592377 steps=  556 RMS= 0.99322E-03 Markov E=    -400.1038336     t=    11660.7
Qu       4926 E=     -390.2113463649 steps=  512 RMS= 0.73098E-03 Markov E=    -400.1038336     t=    11662.2
WARNING - Quench    4927  did not converge
Qu       4927 E=  1163774.2884974040 steps=10000 RMS=  4.5850     Markov E=    -400.1038336     t=    11707.5
Qu       4928 E=     -396.7890201104 steps=  994 RMS= 0.93129E-03 Markov E=    -400.1038336     t=    11710.9
Qu       4929 E=     -377.6754400469 steps=  931 RMS= 0.94412E-03 Markov E=    -400.1038336     t=    11714.2
Qu       4930 E=     -389.2945989814 steps=  719 RMS= 0.87194E-03 Markov E=    -400.1038336     t=    11716.6
Qu       4931 E=     -381.0342925231 steps=  823 RMS= 0.75888E-03 Markov E=    -400.1038336     t=    11719.4
Qu       4932 E=     -392.7943859351 steps=  845 RMS= 0.69759E-03 Markov E=    -400.1038336     t=    11722.3
Qu       4933 E=     -393.6258780900 steps=  869 RMS= 0.96990E-03 Markov E=    -400.1038336     t=    11725.4
Qu       4934 E=     -391.9237910743 steps=  479 RMS= 0.99004E-03 Markov E=    -400.1038336     t=    11726.8
Qu       4935 E=     -385.6484188403 steps=  501 RMS= 0.97199E-03 Markov E=    -400.1038336     t=    11728.3
WARNING - Quench    4936  did not converge
Qu       4936 E=  1069896.9541430540 steps=10000 RMS= 0.28222     Markov E=    -400.1038336     t=    11773.6
Qu       4937 E=     -391.1945564258 steps=  751 RMS= 0.99599E-03 Markov E=    -400.1038336     t=    11776.2
Qu       4938 E=     -390.5383401761 steps=  608 RMS= 0.82766E-03 Markov E=    -400.1038336     t=    11778.0
Qu       4939 E=     3311.2730373242 steps= 1016 RMS= 0.92694E-03 Markov E=    -400.1038336     t=    11781.9
Qu       4940 E=     -388.8070699440 steps=  550 RMS= 0.61063E-03 Markov E=    -400.1038336     t=    11783.6
Qu       4941 E=     -386.0236896701 steps=  646 RMS= 0.84381E-03 Markov E=    -400.1038336     t=    11785.7
Qu       4942 E=     -400.1038584282 steps=  537 RMS= 0.84964E-03 Markov E=    -400.1038336     t=    11787.3
Qu       4943 E=     -390.9681024324 steps=  456 RMS= 0.82373E-03 Markov E=    -400.1038584     t=    11788.6
Qu       4944 E=     -392.6162377090 steps=  770 RMS= 0.92951E-03 Markov E=    -400.1038584     t=    11791.3
Qu       4945 E=     -396.8399189574 steps=  471 RMS= 0.82769E-03 Markov E=    -400.1038584     t=    11792.6
Qu       4946 E=     -384.0537679075 steps=  661 RMS= 0.79737E-03 Markov E=    -400.1038584     t=    11794.8
Qu       4947 E=     -394.4130967108 steps=  508 RMS= 0.98299E-03 Markov E=    -400.1038584     t=    11796.3
Qu       4948 E=     -396.5592244912 steps=  650 RMS= 0.84821E-03 Markov E=    -400.1038584     t=    11798.4
Qu       4949 E=   403257.7767330535 steps= 6975 RMS= 0.90121E-03 Markov E=    -400.1038584     t=    11829.1
Qu       4950 E=     -380.3190386800 steps=  643 RMS= 0.87053E-03 Markov E=    -400.1038584     t=    11831.2
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       4951 E=     -397.0135532830 steps=  665 RMS= 0.76062E-03 Markov E=    -400.1038584     t=    11833.4
Qu       4952 E=     -391.1945724594 steps=  759 RMS= 0.99333E-03 Markov E=    -397.0135533     t=    11836.0
Qu       4953 E=     -399.1772039987 steps=  390 RMS= 0.82287E-03 Markov E=    -397.0135533     t=    11837.0
Qu       4954 E=     -393.5184549203 steps=  392 RMS= 0.84442E-03 Markov E=    -399.1772040     t=    11838.1
Qu       4955 E=     -395.7986868859 steps=  800 RMS= 0.86179E-03 Markov E=    -399.1772040     t=    11840.9
Qu       4956 E=     -377.0765136494 steps=  656 RMS= 0.67605E-03 Markov E=    -399.1772040     t=    11843.0
Qu       4957 E=     -386.4427974737 steps=  674 RMS= 0.89583E-03 Markov E=    -399.1772040     t=    11845.1
Qu       4958 E=     -399.8091024585 steps=  657 RMS= 0.90616E-03 Markov E=    -399.1772040     t=    11847.2
Qu       4959 E=     -381.7677076513 steps= 1076 RMS= 0.96694E-03 Markov E=    -399.8091025     t=    11851.1
Qu       4960 E=     -395.6110611611 steps=  830 RMS= 0.67177E-03 Markov E=    -399.8091025     t=    11854.0
Qu       4961 E=     -379.8303155485 steps=  904 RMS= 0.86791E-03 Markov E=    -399.8091025     t=    11857.3
Qu       4962 E=     -396.9900043544 steps=  885 RMS= 0.85613E-03 Markov E=    -399.8091025     t=    11860.4
Qu       4963 E=     -398.4422315801 steps=  588 RMS= 0.95564E-03 Markov E=    -399.8091025     t=    11862.3
Qu       4964 E=     -372.0966861843 steps=  911 RMS= 0.84536E-03 Markov E=    -398.4422316     t=    11865.3
Qu       4965 E=     -385.3764182846 steps=  696 RMS= 0.98058E-03 Markov E=    -398.4422316     t=    11867.7
Qu       4966 E=     -393.9020855749 steps=  443 RMS= 0.82122E-03 Markov E=    -398.4422316     t=    11868.9
Qu       4967 E=     -395.1361360873 steps= 1017 RMS= 0.80019E-03 Markov E=    -398.4422316     t=    11872.7
Qu       4968 E=     2993.6868455631 steps= 1084 RMS= 0.85197E-03 Markov E=    -398.4422316     t=    11876.7
Qu       4969 E=     -398.6055128850 steps=  752 RMS= 0.84988E-03 Markov E=    -398.4422316     t=    11879.3
Qu       4970 E=     -401.3504177145 steps=  452 RMS= 0.97792E-03 Markov E=    -398.6055129     t=    11880.6
Qu       4971 E=     -393.3329396751 steps=  485 RMS= 0.89159E-03 Markov E=    -401.3504177     t=    11882.0
Qu       4972 E=     -385.4099995441 steps= 1041 RMS= 0.73704E-03 Markov E=    -401.3504177     t=    11885.7
Qu       4973 E=     -380.2511283294 steps=  786 RMS= 0.90202E-03 Markov E=    -401.3504177     t=    11888.4
Qu       4974 E=     -401.5469984091 steps=  566 RMS= 0.97886E-03 Markov E=    -401.3504177     t=    11890.1
Qu       4975 E=     -396.2900583033 steps=  445 RMS= 0.95285E-03 Markov E=    -401.5469984     t=    11891.4
Qu       4976 E=     -401.5469894476 steps=  392 RMS= 0.96828E-03 Markov E=    -401.5469984     t=    11892.4
Qu       4977 E=     -396.9486247699 steps=  576 RMS= 0.96173E-03 Markov E=    -401.5469894     t=    11894.2
Qu       4978 E=     -401.7576536788 steps=  565 RMS= 0.98489E-03 Markov E=    -401.5469894     t=    11896.0
Qu       4979 E=     -393.8235100073 steps= 1220 RMS= 0.76197E-03 Markov E=    -401.7576537     t=    11900.6
Qu       4980 E=     -401.7577090932 steps= 1304 RMS= 0.95791E-03 Markov E=    -401.7576537     t=    11905.6
Qu       4981 E=     -401.7576821637 steps=  386 RMS= 0.84938E-03 Markov E=    -401.7577091     t=    11906.7
Qu       4982 E=     -400.9026814066 steps=  535 RMS= 0.97866E-03 Markov E=    -401.7576822     t=    11908.3
Qu       4983 E=     -383.7237932146 steps= 1135 RMS= 0.91721E-03 Markov E=    -401.7576822     t=    11912.5
Qu       4984 E=     -401.2539173274 steps=  767 RMS= 0.91862E-03 Markov E=    -401.7576822     t=    11915.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    4985  did not converge
Qu       4985 E=   428810.9371837520 steps= 7139 RMS= 0.18485E-02 Markov E=    -401.2539173     t=    11947.6
Qu       4986 E=     -401.2538804914 steps=  419 RMS= 0.97832E-03 Markov E=    -401.2539173     t=    11948.7
Qu       4987 E=     -401.2539051466 steps=  415 RMS= 0.91249E-03 Markov E=    -401.2538805     t=    11949.9
Qu       4988 E=     -391.6471561696 steps=  461 RMS= 0.99322E-03 Markov E=    -401.2539051     t=    11951.2
Qu       4989 E=     2079.2604381280 steps=  915 RMS= 0.89496E-03 Markov E=    -401.2539051     t=    11954.4
Qu       4990 E=     -384.7707562843 steps=  674 RMS= 0.83525E-03 Markov E=    -401.2539051     t=    11956.7
WARNING - Quench    4991  did not converge
Qu       4991 E=  1639590.2231741500 steps=10000 RMS= 0.14545     Markov E=    -401.2539051     t=    12002.2
Qu       4992 E=     -401.2538450584 steps=  411 RMS= 0.93831E-03 Markov E=    -401.2539051     t=    12003.4
Qu       4993 E=     -385.7559470271 steps=  609 RMS= 0.97476E-03 Markov E=    -401.2538451     t=    12005.3
Qu       4994 E=     -385.6455669785 steps=  502 RMS= 0.85296E-03 Markov E=    -401.2538451     t=    12006.8
Qu       4995 E=     -401.6311157205 steps=  456 RMS= 0.75585E-03 Markov E=    -401.2538451     t=    12008.1
Qu       4996 E=     -393.6092906075 steps=  922 RMS= 0.68180E-03 Markov E=    -401.6311157     t=    12011.5
Qu       4997 E=     -400.5282860170 steps=  671 RMS= 0.87291E-03 Markov E=    -401.6311157     t=    12013.8
Qu       4998 E=     -401.4781590691 steps=  442 RMS= 0.76859E-03 Markov E=    -401.6311157     t=    12015.1
Qu       4999 E=     -400.5282787325 steps=  897 RMS= 0.81802E-03 Markov E=    -401.4781591     t=    12018.3
Qu       5000 E=     -387.8161971438 steps=  539 RMS= 0.95351E-03 Markov E=    -401.4781591     t=    12019.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       5001 E=     -395.1024384172 steps=  663 RMS= 0.80886E-03 Markov E=    -401.4781591     t=    12022.2
Qu       5002 E=     -401.5807550344 steps=  559 RMS= 0.86471E-03 Markov E=    -401.4781591     t=    12024.0
Qu       5003 E=     -398.3859218455 steps=  619 RMS= 0.85787E-03 Markov E=    -401.5807550     t=    12026.0
Qu       5004 E=     -401.5807344341 steps=  429 RMS= 0.96709E-03 Markov E=    -401.5807550     t=    12027.2
Qu       5005 E=     -391.9944808139 steps=  914 RMS= 0.89317E-03 Markov E=    -401.5807344     t=    12030.6
Qu       5006 E=     -386.0016820691 steps=  585 RMS= 0.81491E-03 Markov E=    -401.5807344     t=    12032.5
Qu       5007 E=     -401.3907968938 steps=  664 RMS= 0.75239E-03 Markov E=    -401.5807344     t=    12034.7
Qu       5008 E=     -397.3351320962 steps= 1043 RMS= 0.97256E-03 Markov E=    -401.3907969     t=    12038.4
Qu       5009 E=     -401.8988100821 steps=  751 RMS= 0.98152E-03 Markov E=    -401.3907969     t=    12041.1
Qu       5010 E=     -401.8988324897 steps=  658 RMS= 0.87588E-03 Markov E=    -401.8988101     t=    12043.3
Qu       5011 E=     2111.3802386416 steps=  662 RMS= 0.87623E-03 Markov E=    -401.8988325     t=    12045.5
Qu       5012 E=     -400.4236363190 steps=  502 RMS= 0.77966E-03 Markov E=    -401.8988325     t=    12047.1
Qu       5013 E=     -393.6541302936 steps=  559 RMS= 0.98885E-03 Markov E=    -401.8988325     t=    12048.8
Qu       5014 E=     -388.7604445858 steps=  491 RMS= 0.86337E-03 Markov E=    -401.8988325     t=    12050.3
Qu       5015 E=     -379.3843621239 steps=  932 RMS= 0.68635E-03 Markov E=    -401.8988325     t=    12053.6
Qu       5016 E=     -397.2261393479 steps=  453 RMS= 0.85605E-03 Markov E=    -401.8988325     t=    12054.9
Qu       5017 E=     -389.3900875431 steps= 1264 RMS= 0.85949E-03 Markov E=    -401.8988325     t=    12059.7
Qu       5018 E=     -379.1414834719 steps=  978 RMS= 0.86987E-03 Markov E=    -401.8988325     t=    12063.1
Qu       5019 E=     -390.5468667376 steps=  672 RMS= 0.88571E-03 Markov E=    -401.8988325     t=    12065.4
Qu       5020 E=     -388.2096355180 steps=  548 RMS= 0.92952E-03 Markov E=    -401.8988325     t=    12067.0
Qu       5021 E=     -401.8988183168 steps=  490 RMS= 0.89461E-03 Markov E=    -401.8988325     t=    12068.5
Qu       5022 E=     -401.8988119811 steps=  599 RMS= 0.94282E-03 Markov E=    -401.8988183     t=    12070.4
Qu       5023 E=     -394.8542917521 steps=  883 RMS= 0.78382E-03 Markov E=    -401.8988120     t=    12073.6
Qu       5024 E=     -401.8987753628 steps=  368 RMS= 0.76643E-03 Markov E=    -401.8988120     t=    12074.6
Qu       5025 E=     -390.0530125218 steps=  693 RMS= 0.78453E-03 Markov E=    -401.8987754     t=    12077.0
Qu       5026 E=     -388.0439739946 steps=  886 RMS= 0.95651E-03 Markov E=    -401.8987754     t=    12080.0
Qu       5027 E=     -398.3923462402 steps=  742 RMS= 0.63514E-03 Markov E=    -401.8987754     t=    12082.7
Qu       5028 E=     -401.3907923749 steps=  529 RMS= 0.97833E-03 Markov E=    -401.8987754     t=    12084.2
Qu       5029 E=     -401.8988195447 steps=  352 RMS= 0.85290E-03 Markov E=    -401.8987754     t=    12085.2
Qu       5030 E=     -401.8988080794 steps=  597 RMS= 0.81634E-03 Markov E=    -401.8988195     t=    12087.1
Qu       5031 E=     -401.8987903302 steps=  706 RMS= 0.85944E-03 Markov E=    -401.8988081     t=    12089.5
WARNING - Quench    5032  did not converge
Qu       5032 E=  1025902.1446539740 steps=10000 RMS=  5.6145     Markov E=    -401.8987903     t=    12135.6
Qu       5033 E=     -401.8988267078 steps=  501 RMS= 0.93323E-03 Markov E=    -401.8987903     t=    12137.2
Qu       5034 E=     -393.7223194134 steps=  805 RMS= 0.76380E-03 Markov E=    -401.8988267     t=    12140.0
Qu       5035 E=     -387.6520154119 steps=  928 RMS= 0.81785E-03 Markov E=    -401.8988267     t=    12143.2
Qu       5036 E=     -398.0652489187 steps=  791 RMS= 0.75778E-03 Markov E=    -401.8988267     t=    12146.0
Qu       5037 E=     -384.8525004539 steps=  837 RMS= 0.86573E-03 Markov E=    -401.8988267     t=    12149.0
Qu       5038 E=     -391.6562592862 steps=  719 RMS= 0.96984E-03 Markov E=    -401.8988267     t=    12151.4
WARNING - Quench    5039  did not converge
Qu       5039 E=   997904.1824701966 steps=10000 RMS= 0.14733     Markov E=    -401.8988267     t=    12196.7
Qu       5040 E=     -399.5639654644 steps=  879 RMS= 0.94562E-03 Markov E=    -401.8988267     t=    12199.8
Qu       5041 E=     -390.8301280112 steps=  755 RMS= 0.87205E-03 Markov E=    -401.8988267     t=    12202.3
Qu       5042 E=     -401.8987740585 steps=  358 RMS= 0.96430E-03 Markov E=    -401.8988267     t=    12203.2
Qu       5043 E=     -403.4376663553 steps=  458 RMS= 0.97416E-03 Markov E=    -401.8987741     t=    12204.6
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5044  did not converge
Qu       5044 E=   388591.6850355291 steps= 8512 RMS= 0.16494E-02 Markov E=    -403.4376664     t=    12243.5
Qu       5045 E=     -397.5990274911 steps=  475 RMS= 0.99240E-03 Markov E=    -403.4376664     t=    12245.0
Qu       5046 E=     -391.5323968719 steps=  619 RMS= 0.95099E-03 Markov E=    -403.4376664     t=    12247.0
Qu       5047 E=     -401.8988365887 steps=  837 RMS= 0.99758E-03 Markov E=    -403.4376664     t=    12249.9
Qu       5048 E=     -403.4376573776 steps=  432 RMS= 0.96940E-03 Markov E=    -403.4376664     t=    12251.2
Qu       5049 E=     -403.4376399893 steps=  335 RMS= 0.93119E-03 Markov E=    -403.4376574     t=    12252.0
Qu       5050 E=     -398.2202939460 steps=  436 RMS= 0.92536E-03 Markov E=    -403.4376400     t=    12253.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       5051 E=     -384.5626213843 steps= 1020 RMS= 0.86541E-03 Markov E=    -403.4376400     t=    12257.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5052  did not converge
Qu       5052 E=     1025.9769582114 steps=  108 RMS=  19057.     Markov E=    -403.4376400     t=    12258.1
TRP   2 in SEG  1 has failed the amide bond check with angle65.842 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu       5053 E=     -403.4376791006 steps=  437 RMS= 0.95835E-03 Markov E=    -403.4376400     t=    12259.3
Qu       5054 E=     -397.5929503591 steps=  679 RMS= 0.83061E-03 Markov E=    -403.4376791     t=    12261.6
Qu       5055 E=     -401.1267748246 steps=  633 RMS= 0.95675E-03 Markov E=    -403.4376791     t=    12263.7
Qu       5056 E=     -376.0409729797 steps=  786 RMS= 0.95588E-03 Markov E=    -403.4376791     t=    12266.4
Qu       5057 E=     -393.5432439312 steps=  861 RMS= 0.97737E-03 Markov E=    -403.4376791     t=    12269.5
Qu       5058 E=     -403.4376541655 steps=  536 RMS= 0.96674E-03 Markov E=    -403.4376791     t=    12271.1
Qu       5059 E=     -393.4050986471 steps=  808 RMS= 0.96143E-03 Markov E=    -403.4376542     t=    12274.0
Qu       5060 E=     -405.9658509195 steps=  365 RMS= 0.97367E-03 Markov E=    -403.4376542     t=    12275.0
Qu       5061 E=     -369.2408068211 steps=  850 RMS= 0.67266E-03 Markov E=    -405.9658509     t=    12277.9
Qu       5062 E=     -405.9658595380 steps=  487 RMS= 0.81223E-03 Markov E=    -405.9658509     t=    12279.4
Qu       5063 E=     -404.0639186614 steps=  411 RMS= 0.94534E-03 Markov E=    -405.9658595     t=    12280.5
Qu       5064 E=     -400.9685384497 steps=  601 RMS= 0.99292E-03 Markov E=    -404.0639187     t=    12282.4
Qu       5065 E=     -385.3751415196 steps=  735 RMS= 0.77131E-03 Markov E=    -404.0639187     t=    12284.9
Qu       5066 E=     -390.1829696285 steps=  944 RMS= 0.83398E-03 Markov E=    -404.0639187     t=    12288.3
Qu       5067 E=     -393.4169050599 steps=  780 RMS= 0.54347E-03 Markov E=    -404.0639187     t=    12291.1
Qu       5068 E=     -390.6710588401 steps=  941 RMS= 0.71831E-03 Markov E=    -404.0639187     t=    12294.4
Qu       5069 E=     -377.3529104759 steps=  332 RMS= 0.76483E-03 Markov E=    -404.0639187     t=    12295.2
Qu       5070 E=     -400.0971361305 steps=  412 RMS= 0.76573E-03 Markov E=    -404.0639187     t=    12296.4
Qu       5071 E=     -385.5633518155 steps=  888 RMS= 0.75727E-03 Markov E=    -404.0639187     t=    12299.6
Qu       5072 E=     -385.5790347868 steps=  760 RMS= 0.79650E-03 Markov E=    -404.0639187     t=    12302.2
Qu       5073 E=     -382.7615524485 steps=  589 RMS= 0.95937E-03 Markov E=    -404.0639187     t=    12304.1
Qu       5074 E=     -404.0639130999 steps=  373 RMS= 0.96401E-03 Markov E=    -404.0639187     t=    12305.1
Qu       5075 E=     -376.2797742568 steps=  864 RMS= 0.93450E-03 Markov E=    -404.0639131     t=    12308.0
Qu       5076 E=     -385.9161696998 steps=  586 RMS= 0.96712E-03 Markov E=    -404.0639131     t=    12309.9
Qu       5077 E=     -390.0955122736 steps=  672 RMS= 0.78372E-03 Markov E=    -404.0639131     t=    12312.2
Qu       5078 E=     -403.2919368074 steps=  392 RMS= 0.98964E-03 Markov E=    -404.0639131     t=    12313.2
Qu       5079 E=     -381.1011399170 steps=  824 RMS= 0.84401E-03 Markov E=    -404.0639131     t=    12316.0
Qu       5080 E=     -393.6888103399 steps=  510 RMS= 0.88094E-03 Markov E=    -404.0639131     t=    12317.6
Qu       5081 E=     -405.1007045539 steps=  354 RMS= 0.92181E-03 Markov E=    -404.0639131     t=    12318.5
Qu       5082 E=     -382.9573493345 steps=  879 RMS= 0.78745E-03 Markov E=    -405.1007046     t=    12321.6
Qu       5083 E=     -386.9651802997 steps=  537 RMS= 0.69337E-03 Markov E=    -405.1007046     t=    12323.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5084  did not converge
Qu       5084 E=   560862.4989892056 steps= 9108 RMS= 0.44815E-02 Markov E=    -405.1007046     t=    12364.8
Qu       5085 E=     -402.0225481939 steps=  385 RMS= 0.90497E-03 Markov E=    -405.1007046     t=    12365.8
Qu       5086 E=     -385.5556916476 steps=  745 RMS= 0.60935E-03 Markov E=    -405.1007046     t=    12368.3
Qu       5087 E=     -393.1042321306 steps=  884 RMS= 0.83331E-03 Markov E=    -405.1007046     t=    12371.3
Qu       5088 E=     -379.6904340868 steps=  921 RMS= 0.88364E-03 Markov E=    -405.1007046     t=    12374.6
Qu       5089 E=     -402.0225508360 steps=  595 RMS= 0.98467E-03 Markov E=    -405.1007046     t=    12376.5
Qu       5090 E=     -402.0225569973 steps=  985 RMS= 0.97699E-03 Markov E=    -405.1007046     t=    12380.1
Qu       5091 E=     1676.7584672329 steps=  645 RMS= 0.88247E-03 Markov E=    -405.1007046     t=    12382.3
Qu       5092 E=     2941.3939632772 steps=  959 RMS= 0.85462E-03 Markov E=    -405.1007046     t=    12385.7
WARNING - Quench    5093  did not converge
Qu       5093 E=   996047.1565528705 steps=10000 RMS=  1.7384     Markov E=    -405.1007046     t=    12431.0
Qu       5094 E=   402964.2962630814 steps= 6623 RMS= 0.97436E-03 Markov E=    -405.1007046     t=    12460.7
Qu       5095 E=     -398.7018855730 steps=  542 RMS= 0.93150E-03 Markov E=    -405.1007046     t=    12462.4
Qu       5096 E=   432342.1965354517 steps= 4183 RMS= 0.95365E-03 Markov E=    -405.1007046     t=    12481.1
Qu       5097 E=     -405.1006806950 steps=  348 RMS= 0.93948E-03 Markov E=    -405.1007046     t=    12482.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5098  did not converge
Qu       5098 E=   432035.3879124440 steps= 6324 RMS= 0.21988E-02 Markov E=    -405.1006807     t=    12510.3
Qu       5099 E=   432339.2666173974 steps= 7407 RMS= 0.98282E-03 Markov E=    -405.1006807     t=    12544.0
Qu       5100 E=     -389.7538448527 steps=  849 RMS= 0.95466E-03 Markov E=    -405.1006807     t=    12547.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       5101 E=     -393.8698957203 steps=  471 RMS= 0.83753E-03 Markov E=    -405.1006807     t=    12548.4
Qu       5102 E=     -405.9658340433 steps=  494 RMS= 0.84658E-03 Markov E=    -405.1006807     t=    12549.9
Qu       5103 E=     -402.0225596883 steps=  896 RMS= 0.99429E-03 Markov E=    -405.9658340     t=    12553.0
Qu       5104 E=     -373.4704403139 steps=  878 RMS= 0.71069E-03 Markov E=    -405.9658340     t=    12555.8
Qu       5105 E=     -402.3741752333 steps=  567 RMS= 0.93456E-03 Markov E=    -405.9658340     t=    12557.6
Qu       5106 E=     -398.4027845061 steps=  799 RMS= 0.91689E-03 Markov E=    -402.3741752     t=    12560.4
WARNING - Quench    5107  did not converge
Qu       5107 E=  1029521.5715371420 steps=10000 RMS=  2.8366     Markov E=    -402.3741752     t=    12605.9
Qu       5108 E=     -386.7739209271 steps=  668 RMS= 0.96792E-03 Markov E=    -402.3741752     t=    12608.0
Qu       5109 E=     -402.6892106231 steps=  614 RMS= 0.91373E-03 Markov E=    -402.3741752     t=    12610.1
Qu       5110 E=     2971.3950064816 steps=  750 RMS= 0.98938E-03 Markov E=    -402.6892106     t=    12612.5
WARNING - Quench    5111  did not converge
Qu       5111 E=  1159932.2301187120 steps=10000 RMS= 0.17578     Markov E=    -402.6892106     t=    12657.8
Qu       5112 E=     -386.7546418347 steps=  752 RMS= 0.86615E-03 Markov E=    -402.6892106     t=    12660.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5113  did not converge
Qu       5113 E=   997883.9039082162 steps= 6938 RMS= 0.26699E-02 Markov E=    -402.6892106     t=    12691.7
Qu       5114 E=     3281.6324074827 steps=  766 RMS= 0.93781E-03 Markov E=    -402.6892106     t=    12694.5
Qu       5115 E=     -368.6211503196 steps=  874 RMS= 0.66506E-03 Markov E=    -402.6892106     t=    12697.5
Qu       5116 E=     -388.8601562009 steps=  493 RMS= 0.95832E-03 Markov E=    -402.6892106     t=    12699.0
Qu       5117 E=     -402.6892013886 steps=  446 RMS= 0.86047E-03 Markov E=    -402.6892106     t=    12700.3
Qu       5118 E=     -407.8979658374 steps=  521 RMS= 0.97208E-03 Markov E=    -402.6892014     t=    12701.9
Qu       5119 E=     -388.8557193030 steps=  747 RMS= 0.49592E-03 Markov E=    -407.8979658     t=    12704.5
Qu       5120 E=     -396.5099544114 steps=  636 RMS= 0.89571E-03 Markov E=    -407.8979658     t=    12706.6
Qu       5121 E=     -388.8909228328 steps=  620 RMS= 0.92721E-03 Markov E=    -407.8979658     t=    12708.6
Qu       5122 E=     -398.3494712786 steps=  849 RMS= 0.95742E-03 Markov E=    -407.8979658     t=    12711.6
Qu       5123 E=     -390.1799864882 steps=  532 RMS= 0.90288E-03 Markov E=    -407.8979658     t=    12713.2
Qu       5124 E=     -403.9247338273 steps=  402 RMS= 0.99789E-03 Markov E=    -407.8979658     t=    12714.3
Qu       5125 E=     -405.5163710939 steps=  749 RMS= 0.80292E-03 Markov E=    -407.8979658     t=    12716.9
Qu       5126 E=     -407.3769550859 steps=  597 RMS= 0.84020E-03 Markov E=    -405.5163711     t=    12718.9
Qu       5127 E=   147261.8283772723 steps= 4532 RMS= 0.92262E-03 Markov E=    -407.3769551     t=    12738.9
Qu       5128 E=     -407.3769568405 steps=  531 RMS= 0.94982E-03 Markov E=    -407.3769551     t=    12740.6
Qu       5129 E=     -407.3769365592 steps=  304 RMS= 0.98180E-03 Markov E=    -407.3769568     t=    12741.3
Qu       5130 E=     -402.5025658609 steps=  534 RMS= 0.99144E-03 Markov E=    -407.3769366     t=    12743.0
Qu       5131 E=     -403.4159418688 steps=  513 RMS= 0.99683E-03 Markov E=    -407.3769366     t=    12744.5
Qu       5132 E=     -366.0568268179 steps=  758 RMS= 0.95267E-03 Markov E=    -407.3769366     t=    12747.0
Qu       5133 E=     -402.5025543334 steps=  451 RMS= 0.81495E-03 Markov E=    -407.3769366     t=    12748.3
Qu       5134 E=     -407.3769532124 steps=  492 RMS= 0.82922E-03 Markov E=    -407.3769366     t=    12749.8
Qu       5135 E=     -386.4764153136 steps=  621 RMS= 0.95685E-03 Markov E=    -407.3769532     t=    12751.8
Qu       5136 E=     -388.7827495678 steps=  928 RMS= 0.88946E-03 Markov E=    -407.3769532     t=    12755.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5137  did not converge
Qu       5137 E=   400905.3140830956 steps= 7802 RMS= 0.17235E-02 Markov E=    -407.3769532     t=    12790.8
Qu       5138 E=     -407.3769455058 steps=  508 RMS= 0.89642E-03 Markov E=    -407.3769532     t=    12792.4
Qu       5139 E=     -402.4870179412 steps=  502 RMS= 0.94526E-03 Markov E=    -407.3769455     t=    12793.9
Qu       5140 E=     -392.4734564612 steps=  810 RMS= 0.93261E-03 Markov E=    -407.3769455     t=    12796.8
Qu       5141 E=     -407.3769462907 steps=  668 RMS= 0.87037E-03 Markov E=    -407.3769455     t=    12799.0
Qu       5142 E=     -398.1608117793 steps=  448 RMS= 0.90267E-03 Markov E=    -407.3769463     t=    12800.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5143  did not converge
Qu       5143 E=   401930.5883730257 steps= 6644 RMS= 0.52355E-02 Markov E=    -407.3769463     t=    12831.1
Qu       5144 E=     -407.3769584159 steps=  638 RMS= 0.79067E-03 Markov E=    -407.3769463     t=    12833.2
Qu       5145 E=     -400.8666259783 steps=  442 RMS= 0.91586E-03 Markov E=    -407.3769584     t=    12834.4
Qu       5146 E=     -407.3769494970 steps=  309 RMS= 0.82657E-03 Markov E=    -407.3769584     t=    12835.2
Qu       5147 E=     -398.5287970418 steps=  375 RMS= 0.92087E-03 Markov E=    -407.3769495     t=    12836.2
Qu       5148 E=     -407.3769500709 steps=  409 RMS= 0.97620E-03 Markov E=    -407.3769495     t=    12837.4
Qu       5149 E=     -403.4159476544 steps=  501 RMS= 0.75085E-03 Markov E=    -407.3769501     t=    12838.9
Qu       5150 E=     -390.1685474894 steps=  770 RMS= 0.83774E-03 Markov E=    -407.3769501     t=    12841.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       5151 E=     -390.0740217076 steps=  555 RMS= 0.83943E-03 Markov E=    -407.3769501     t=    12843.3
Qu       5152 E=     -407.3769476683 steps=  458 RMS= 0.97905E-03 Markov E=    -407.3769501     t=    12844.6
Qu       5153 E=     -403.2712103173 steps=  693 RMS= 0.90239E-03 Markov E=    -407.3769477     t=    12847.0
Qu       5154 E=     -407.3769449581 steps=  598 RMS= 0.90262E-03 Markov E=    -407.3769477     t=    12848.9
Qu       5155 E=   146458.3985910820 steps= 6671 RMS= 0.91031E-03 Markov E=    -407.3769450     t=    12877.2
Qu       5156 E=     -392.9261392522 steps=  670 RMS= 0.56756E-03 Markov E=    -407.3769450     t=    12879.4
Qu       5157 E=     -394.7051665986 steps=  520 RMS= 0.96560E-03 Markov E=    -407.3769450     t=    12881.0
Qu       5158 E=     -396.4932460960 steps=  560 RMS= 0.79217E-03 Markov E=    -407.3769450     t=    12882.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5159  did not converge
Qu       5159 E=  1029458.4294795320 steps= 5647 RMS= 0.68825E-02 Markov E=    -407.3769450     t=    12908.6
Qu       5160 E=     -396.8557214809 steps=  409 RMS= 0.96414E-03 Markov E=    -407.3769450     t=    12909.8
Qu       5161 E=     -377.7443460241 steps=  727 RMS= 0.97984E-03 Markov E=    -407.3769450     t=    12912.3
Qu       5162 E=     -392.0089856578 steps=  717 RMS= 0.68626E-03 Markov E=    -407.3769450     t=    12914.7
Qu       5163 E=     -394.8130333688 steps=  712 RMS= 0.99592E-03 Markov E=    -407.3769450     t=    12917.1
Qu       5164 E=     -407.3769445628 steps=  344 RMS= 0.93652E-03 Markov E=    -407.3769450     t=    12918.0
Qu       5165 E=     -397.7326073892 steps=  592 RMS= 0.91050E-03 Markov E=    -407.3769446     t=    12919.9
Qu       5166 E=     -407.3769593108 steps=  913 RMS= 0.89710E-03 Markov E=    -407.3769446     t=    12923.2
Qu       5167 E=     -407.3769557274 steps=  592 RMS= 0.97021E-03 Markov E=    -407.3769593     t=    12925.1
Qu       5168 E=     -374.5534008060 steps=  924 RMS= 0.79776E-03 Markov E=    -407.3769557     t=    12928.4
Qu       5169 E=     -407.3769401136 steps=  573 RMS= 0.96969E-03 Markov E=    -407.3769557     t=    12930.2
Qu       5170 E=     -407.3769432772 steps=  351 RMS= 0.96468E-03 Markov E=    -407.3769401     t=    12931.1
WARNING - Quench    5171  did not converge
Qu       5171 E=   997899.5561533212 steps=10000 RMS=  3.3726     Markov E=    -407.3769433     t=    12976.7
Qu       5172 E=     -407.3769263829 steps=  338 RMS= 0.96493E-03 Markov E=    -407.3769433     t=    12977.6
Qu       5173 E=     -390.3616531436 steps=  520 RMS= 0.98395E-03 Markov E=    -407.3769264     t=    12979.2
Qu       5174 E=     -397.6534141676 steps=  388 RMS= 0.96716E-03 Markov E=    -407.3769264     t=    12980.3
Qu       5175 E=     -390.6792650019 steps=  596 RMS= 0.76105E-03 Markov E=    -407.3769264     t=    12982.1
Qu       5176 E=     -392.7573638878 steps=  475 RMS= 0.94432E-03 Markov E=    -407.3769264     t=    12983.5
Qu       5177 E=     -404.7129355677 steps=  429 RMS= 0.83807E-03 Markov E=    -407.3769264     t=    12984.7
Qu       5178 E=     -391.8853081483 steps=  665 RMS= 0.58591E-03 Markov E=    -407.3769264     t=    12986.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5179  did not converge
Qu       5179 E=   402963.6248456212 steps= 9527 RMS= 0.31654E-02 Markov E=    -407.3769264     t=    13030.1
Qu       5180 E=     -407.3769281106 steps=  592 RMS= 0.98706E-03 Markov E=    -407.3769264     t=    13032.0
Qu       5181 E=     -403.5782753653 steps=  510 RMS= 0.70587E-03 Markov E=    -407.3769281     t=    13033.5
Qu       5182 E=     -407.3769541948 steps=  665 RMS= 0.98951E-03 Markov E=    -407.3769281     t=    13035.7
Qu       5183 E=     -407.3769548647 steps=  594 RMS= 0.73549E-03 Markov E=    -407.3769542     t=    13037.6
Qu       5184 E=     -379.1495555213 steps=  487 RMS= 0.98578E-03 Markov E=    -407.3769549     t=    13039.1
Qu       5185 E=     -386.7021431238 steps=  741 RMS= 0.73552E-03 Markov E=    -407.3769549     t=    13041.7
Qu       5186 E=     -402.5025639241 steps=  481 RMS= 0.69742E-03 Markov E=    -407.3769549     t=    13043.1
Qu       5187 E=     -390.5147048610 steps= 1445 RMS= 0.64177E-03 Markov E=    -407.3769549     t=    13048.6
Qu       5188 E=     -381.1523040140 steps=  715 RMS= 0.75672E-03 Markov E=    -407.3769549     t=    13051.1
Qu       5189 E=     -407.3769448485 steps=  540 RMS= 0.98060E-03 Markov E=    -407.3769549     t=    13052.8
Qu       5190 E=     -407.3769592776 steps=  670 RMS= 0.96310E-03 Markov E=    -407.3769448     t=    13055.0
Qu       5191 E=     -394.8129794037 steps=  521 RMS= 0.95620E-03 Markov E=    -407.3769593     t=    13056.6
Qu       5192 E=     -391.4621329089 steps=  800 RMS= 0.81560E-03 Markov E=    -407.3769593     t=    13059.4
Qu       5193 E=     -407.3769420789 steps=  675 RMS= 0.95619E-03 Markov E=    -407.3769593     t=    13061.7
Qu       5194 E=     -389.6453498824 steps= 1042 RMS= 0.79779E-03 Markov E=    -407.3769421     t=    13065.4
Qu       5195 E=     -401.9684486811 steps=  439 RMS= 0.94805E-03 Markov E=    -407.3769421     t=    13066.7
Qu       5196 E=     -407.3769158693 steps=  390 RMS= 0.98232E-03 Markov E=    -407.3769421     t=    13067.7
Qu       5197 E=     -373.8085566084 steps=  791 RMS= 0.92322E-03 Markov E=    -407.3769159     t=    13070.5
Qu       5198 E=     -395.9778175301 steps=  625 RMS= 0.96802E-03 Markov E=    -407.3769159     t=    13072.6
Qu       5199 E=     -374.9828263374 steps= 1060 RMS= 0.89123E-03 Markov E=    -407.3769159     t=    13076.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5200  did not converge
Qu       5200 E=   402963.8828703210 steps= 6270 RMS= 0.41969E-02 Markov E=    -407.3769159     t=    13104.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       5201 E=     -405.9496902641 steps=  679 RMS= 0.67865E-03 Markov E=    -407.3769159     t=    13106.8
WARNING - Quench    5202  did not converge
Qu       5202 E=   402668.0660720869 steps=10000 RMS= 0.14530     Markov E=    -405.9496903     t=    13153.2
Qu       5203 E=     -407.2123980611 steps=  353 RMS= 0.97043E-03 Markov E=    -405.9496903     t=    13154.1
Qu       5204 E=     -402.5025663410 steps=  449 RMS= 0.97381E-03 Markov E=    -407.2123981     t=    13155.4
Qu       5205 E=     -405.5163573381 steps=  496 RMS= 0.94078E-03 Markov E=    -407.2123981     t=    13156.9
Qu       5206 E=     -381.8693816167 steps=  428 RMS= 0.84886E-03 Markov E=    -407.2123981     t=    13158.1
Qu       5207 E=     -398.7603159813 steps=  348 RMS= 0.87958E-03 Markov E=    -407.2123981     t=    13159.0
Qu       5208 E=     -395.7242780403 steps=  491 RMS= 0.96905E-03 Markov E=    -407.2123981     t=    13160.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5209  did not converge
Qu       5209 E=   401929.7369697458 steps= 5163 RMS= 0.25614E-02 Markov E=    -407.2123981     t=    13184.0
Qu       5210 E=     -388.7088272181 steps=  686 RMS= 0.89303E-03 Markov E=    -407.2123981     t=    13186.3
Qu       5211 E=     -398.3425785522 steps=  360 RMS= 0.92648E-03 Markov E=    -407.2123981     t=    13187.3
Qu       5212 E=     -389.6987045609 steps=  741 RMS= 0.76258E-03 Markov E=    -407.2123981     t=    13189.7
Qu       5213 E=     -380.1882738839 steps= 1239 RMS= 0.75967E-03 Markov E=    -407.2123981     t=    13194.4
Qu       5214 E=     -381.4883616192 steps=  673 RMS= 0.79123E-03 Markov E=    -407.2123981     t=    13196.4
Qu       5215 E=     -407.3769487617 steps=  376 RMS= 0.79574E-03 Markov E=    -407.2123981     t=    13197.4
Qu       5216 E=     -407.3769367514 steps=  337 RMS= 0.99995E-03 Markov E=    -407.3769488     t=    13198.3
Qu       5217 E=     -394.9336999462 steps=  664 RMS= 0.99070E-03 Markov E=    -407.3769368     t=    13200.5
Qu       5218 E=     -407.3769520914 steps=  511 RMS= 0.89031E-03 Markov E=    -407.3769368     t=    13202.1
Qu       5219 E=     -407.3769550936 steps=  422 RMS= 0.84903E-03 Markov E=    -407.3769521     t=    13203.2
Qu       5220 E=     -407.3769530443 steps=  396 RMS= 0.95514E-03 Markov E=    -407.3769551     t=    13204.3
Qu       5221 E=     -403.4159289011 steps=  618 RMS= 0.95481E-03 Markov E=    -407.3769530     t=    13206.3
Qu       5222 E=     -407.3769457100 steps=  463 RMS= 0.89561E-03 Markov E=    -407.3769530     t=    13207.7
Qu       5223 E=     -403.8510073019 steps=  692 RMS= 0.90600E-03 Markov E=    -407.3769457     t=    13210.0
Qu       5224 E=     -400.6224464264 steps=  674 RMS= 0.99796E-03 Markov E=    -403.8510073     t=    13212.3
Qu       5225 E=   388599.1319494464 steps= 6981 RMS= 0.90815E-03 Markov E=    -403.8510073     t=    13244.3
Qu       5226 E=     -359.4488809821 steps=  814 RMS= 0.67503E-03 Markov E=    -403.8510073     t=    13247.1
Qu       5227 E=     -390.4221752622 steps=  845 RMS= 0.96113E-03 Markov E=    -403.8510073     t=    13250.1
Qu       5228 E=     -401.9448449118 steps=  496 RMS= 0.94764E-03 Markov E=    -403.8510073     t=    13251.6
Qu       5229 E=     -401.9448523249 steps=  890 RMS= 0.84639E-03 Markov E=    -401.9448449     t=    13254.9
Qu       5230 E=     -396.8614692864 steps=  775 RMS= 0.76340E-03 Markov E=    -401.9448523     t=    13257.7
Qu       5231 E=     -397.1081602506 steps=  643 RMS= 0.94025E-03 Markov E=    -401.9448523     t=    13259.8
Qu       5232 E=     -402.1940652358 steps=  574 RMS= 0.86044E-03 Markov E=    -401.9448523     t=    13261.6
Qu       5233 E=     -401.0205830522 steps=  541 RMS= 0.94915E-03 Markov E=    -402.1940652     t=    13263.3
Qu       5234 E=     -402.1940706656 steps=  542 RMS= 0.91970E-03 Markov E=    -402.1940652     t=    13265.0
Qu       5235 E=     -372.9704524552 steps=  694 RMS= 0.84022E-03 Markov E=    -402.1940707     t=    13267.2
Qu       5236 E=     -393.7039423910 steps=  380 RMS= 0.94660E-03 Markov E=    -402.1940707     t=    13268.2
Qu       5237 E=   402973.3030668695 steps= 7697 RMS= 0.83119E-03 Markov E=    -402.1940707     t=    13302.2
WARNING - Quench    5238  did not converge
Qu       5238 E=  1639591.7264716900 steps=10000 RMS= 0.26001     Markov E=    -402.1940707     t=    13347.8
Qu       5239 E=     -385.2817336509 steps=  384 RMS= 0.96239E-03 Markov E=    -402.1940707     t=    13348.8
WARNING - Quench    5240  did not converge
Qu       5240 E=   432354.5554338982 steps=10000 RMS= 0.12236     Markov E=    -402.1940707     t=    13393.5
Qu       5241 E=     -393.6528670898 steps=  806 RMS= 0.97654E-03 Markov E=    -402.1940707     t=    13396.3
Qu       5242 E=     -370.9988495239 steps=  747 RMS= 0.87227E-03 Markov E=    -402.1940707     t=    13398.9
Qu       5243 E=     -396.8614515468 steps=  646 RMS= 0.88629E-03 Markov E=    -402.1940707     t=    13401.1
Qu       5244 E=     -401.9448424821 steps=  486 RMS= 0.74455E-03 Markov E=    -402.1940707     t=    13402.5
Qu       5245 E=     -393.9246551043 steps=  689 RMS= 0.90780E-03 Markov E=    -401.9448425     t=    13404.9
Qu       5246 E=     -395.0397482436 steps=  690 RMS= 0.71105E-03 Markov E=    -401.9448425     t=    13407.3
Qu       5247 E=     -401.9448419148 steps=  581 RMS= 0.95085E-03 Markov E=    -401.9448425     t=    13409.1
Qu       5248 E=     -391.3289356620 steps=  408 RMS= 0.60874E-03 Markov E=    -401.9448419     t=    13410.3
Qu       5249 E=     -394.7656948571 steps=  858 RMS= 0.81838E-03 Markov E=    -401.9448419     t=    13413.3
Qu       5250 E=     -405.7874708733 steps=  424 RMS= 0.97358E-03 Markov E=    -401.9448419     t=    13414.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       5251 E=     -379.6694607911 steps=  503 RMS= 0.97805E-03 Markov E=    -405.7874709     t=    13416.0
Qu       5252 E=     -389.4608139161 steps=  634 RMS= 0.90874E-03 Markov E=    -405.7874709     t=    13418.2
Qu       5253 E=     -392.7530165935 steps=  579 RMS= 0.85240E-03 Markov E=    -405.7874709     t=    13420.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5254  did not converge
Qu       5254 E=     1308.6061009422 steps=   94 RMS=  20186.     Markov E=    -405.7874709     t=    13421.0
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu       5255 E=     -401.1252623255 steps=  394 RMS= 0.97880E-03 Markov E=    -405.7874709     t=    13422.0
Qu       5256 E=     -396.5579233006 steps=  489 RMS= 0.94314E-03 Markov E=    -405.7874709     t=    13423.5
Qu       5257 E=     -397.5023203682 steps=  486 RMS= 0.79668E-03 Markov E=    -405.7874709     t=    13424.9
Qu       5258 E=     -399.2229669232 steps=  443 RMS= 0.82655E-03 Markov E=    -405.7874709     t=    13426.2
Qu       5259 E=     -398.9154869409 steps=  884 RMS= 0.97664E-03 Markov E=    -405.7874709     t=    13429.4
Qu       5260 E=     2110.7534051859 steps=  647 RMS= 0.86929E-03 Markov E=    -405.7874709     t=    13431.6
Qu       5261 E=     -392.9955018477 steps=  443 RMS= 0.90625E-03 Markov E=    -405.7874709     t=    13432.9
Qu       5262 E=     -386.0805257712 steps=  619 RMS= 0.83303E-03 Markov E=    -405.7874709     t=    13434.9
Qu       5263 E=     -402.1940588042 steps=  556 RMS= 0.92677E-03 Markov E=    -405.7874709     t=    13436.7
Qu       5264 E=     -400.2916301959 steps=  564 RMS= 0.92575E-03 Markov E=    -402.1940588     t=    13438.5
Qu       5265 E=     -400.2916025381 steps=  728 RMS= 0.98530E-03 Markov E=    -400.2916302     t=    13441.0
Qu       5266 E=     -390.5933038245 steps=  783 RMS= 0.88887E-03 Markov E=    -400.2916025     t=    13443.7
Qu       5267 E=     -393.2501477768 steps= 1013 RMS= 0.80906E-03 Markov E=    -400.2916025     t=    13447.4
Qu       5268 E=     -387.3483188752 steps=  474 RMS= 0.98747E-03 Markov E=    -400.2916025     t=    13448.8
Qu       5269 E=     -399.3309641816 steps=  841 RMS= 0.65282E-03 Markov E=    -400.2916025     t=    13451.8
Qu       5270 E=     -393.6965663520 steps=  390 RMS= 0.99062E-03 Markov E=    -399.3309642     t=    13452.8
Qu       5271 E=     -396.9735668943 steps=  490 RMS= 0.94105E-03 Markov E=    -399.3309642     t=    13454.3
Qu       5272 E=     -398.3924534224 steps=  898 RMS= 0.80914E-03 Markov E=    -399.3309642     t=    13457.6
Qu       5273 E=     -393.1463522729 steps=  448 RMS= 0.83261E-03 Markov E=    -398.3924534     t=    13458.8
Qu       5274 E=     -398.3924485740 steps=  526 RMS= 0.95958E-03 Markov E=    -398.3924534     t=    13460.4
Qu       5275 E=     -386.3959592518 steps=  502 RMS= 0.91136E-03 Markov E=    -398.3924486     t=    13461.9
Qu       5276 E=     -375.3781156449 steps= 1305 RMS= 0.84689E-03 Markov E=    -398.3924486     t=    13466.6
Qu       5277 E=     -393.2307556289 steps=  472 RMS= 0.95626E-03 Markov E=    -398.3924486     t=    13468.0
Qu       5278 E=     -388.1883330306 steps=  981 RMS= 0.85403E-03 Markov E=    -398.3924486     t=    13471.4
Qu       5279 E=     -393.5132260664 steps=  500 RMS= 0.95132E-03 Markov E=    -398.3924486     t=    13472.9
Qu       5280 E=     -398.3924309994 steps=  634 RMS= 0.97716E-03 Markov E=    -398.3924486     t=    13475.0
Qu       5281 E=     -396.0406256008 steps=  372 RMS= 0.97583E-03 Markov E=    -398.3924310     t=    13476.0
Qu       5282 E=     -377.7785087363 steps=  841 RMS= 0.90988E-03 Markov E=    -398.3924310     t=    13478.9
Qu       5283 E=     -392.0989735366 steps=  633 RMS= 0.78459E-03 Markov E=    -398.3924310     t=    13480.9
Qu       5284 E=     -400.5346560302 steps=  736 RMS= 0.93392E-03 Markov E=    -398.3924310     t=    13483.4
Qu       5285 E=     -383.3565583625 steps=  620 RMS= 0.86497E-03 Markov E=    -400.5346560     t=    13485.5
Qu       5286 E=     -398.1289145669 steps=  344 RMS= 0.83507E-03 Markov E=    -400.5346560     t=    13486.3
Qu       5287 E=     2093.7785694862 steps=  592 RMS= 0.82875E-03 Markov E=    -400.5346560     t=    13488.2
Qu       5288 E=     -391.2515507650 steps=  426 RMS= 0.95994E-03 Markov E=    -400.5346560     t=    13489.4
Qu       5289 E=     -380.7467821369 steps=  525 RMS= 0.82651E-03 Markov E=    -400.5346560     t=    13491.0
Qu       5290 E=     -395.6168500471 steps=  451 RMS= 0.99082E-03 Markov E=    -400.5346560     t=    13492.3
Qu       5291 E=     -384.7228844408 steps=  722 RMS= 0.61336E-03 Markov E=    -400.5346560     t=    13494.8
Qu       5292 E=     -398.3042779651 steps=  766 RMS= 0.97220E-03 Markov E=    -400.5346560     t=    13497.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5293  did not converge
Qu       5293 E=   406048.1898337556 steps= 4868 RMS= 0.22116E-02 Markov E=    -398.3042780     t=    13519.0
Qu       5294 E=     -393.3396320969 steps=  812 RMS= 0.84833E-03 Markov E=    -398.3042780     t=    13521.9
Qu       5295 E=     -391.9842012478 steps=  582 RMS= 0.74425E-03 Markov E=    -398.3042780     t=    13523.7
Qu       5296 E=     -394.7491912064 steps=  440 RMS= 0.87966E-03 Markov E=    -398.3042780     t=    13524.9
Qu       5297 E=     -398.8293549656 steps=  551 RMS= 0.99544E-03 Markov E=    -398.3042780     t=    13526.6
Qu       5298 E=     -397.9552955031 steps=  395 RMS= 0.98006E-03 Markov E=    -398.8293550     t=    13527.7
Qu       5299 E=     -375.1976534467 steps=  790 RMS= 0.90696E-03 Markov E=    -397.9552955     t=    13530.4
Qu       5300 E=     -394.8047540182 steps=  907 RMS= 0.81330E-03 Markov E=    -397.9552955     t=    13533.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       5301 E=     -390.2371616688 steps=  705 RMS= 0.89379E-03 Markov E=    -397.9552955     t=    13536.2
Qu       5302 E=     -400.2278175644 steps=  505 RMS= 0.87060E-03 Markov E=    -397.9552955     t=    13537.7
Qu       5303 E=     -400.2278295962 steps=  490 RMS= 0.95664E-03 Markov E=    -400.2278176     t=    13539.2
Qu       5304 E=     -400.2278316991 steps=  560 RMS= 0.87912E-03 Markov E=    -400.2278296     t=    13540.9
Qu       5305 E=     -400.5346583594 steps=  499 RMS= 0.98541E-03 Markov E=    -400.2278317     t=    13542.4
Qu       5306 E=     -366.8685236207 steps=  584 RMS= 0.87864E-03 Markov E=    -400.5346584     t=    13544.2
Qu       5307 E=     -394.7084806949 steps=  493 RMS= 0.87970E-03 Markov E=    -400.5346584     t=    13545.6
Qu       5308 E=     -396.9437720770 steps=  503 RMS= 0.93034E-03 Markov E=    -400.5346584     t=    13547.2
Qu       5309 E=     -383.0732175615 steps=  621 RMS= 0.94074E-03 Markov E=    -400.5346584     t=    13549.2
Qu       5310 E=     -393.8181917311 steps=  605 RMS= 0.84850E-03 Markov E=    -400.5346584     t=    13551.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5311  did not converge
Qu       5311 E=   406040.1780011170 steps= 7354 RMS= 0.16163E-02 Markov E=    -400.5346584     t=    13584.0
Qu       5312 E=   146796.8689067019 steps= 5006 RMS= 0.91817E-03 Markov E=    -400.5346584     t=    13605.3
Qu       5313 E=     -400.5346470617 steps=  413 RMS= 0.94662E-03 Markov E=    -400.5346584     t=    13606.5
Qu       5314 E=     -399.8802311033 steps=  810 RMS= 0.96431E-03 Markov E=    -400.5346471     t=    13609.4
Qu       5315 E=     -400.5346488782 steps=  293 RMS= 0.83669E-03 Markov E=    -400.5346471     t=    13610.1
Qu       5316 E=     -385.0272097531 steps=  744 RMS= 0.84070E-03 Markov E=    -400.5346489     t=    13612.5
Qu       5317 E=     -400.5346634287 steps=  373 RMS= 0.87034E-03 Markov E=    -400.5346489     t=    13613.5
Qu       5318 E=     -400.5346423095 steps=  331 RMS= 0.92541E-03 Markov E=    -400.5346634     t=    13614.3
Qu       5319 E=     -387.3650321260 steps=  712 RMS= 0.76256E-03 Markov E=    -400.5346423     t=    13616.7
Qu       5320 E=     -378.2103104477 steps=  900 RMS= 0.85457E-03 Markov E=    -400.5346423     t=    13620.0
Qu       5321 E=     3313.4497626704 steps=  675 RMS= 0.96331E-03 Markov E=    -400.5346423     t=    13622.2
Qu       5322 E=     -397.9675366585 steps=  363 RMS= 0.94230E-03 Markov E=    -400.5346423     t=    13623.2
Qu       5323 E=     -386.2686701801 steps=  702 RMS= 0.81367E-03 Markov E=    -400.5346423     t=    13625.5
Qu       5324 E=     -400.5346412912 steps=  471 RMS= 0.87949E-03 Markov E=    -400.5346423     t=    13626.9
Qu       5325 E=     -396.8401137769 steps=  343 RMS= 0.78139E-03 Markov E=    -400.5346413     t=    13627.7
Qu       5326 E=     -385.0271691265 steps=  749 RMS= 0.82152E-03 Markov E=    -400.5346413     t=    13630.2
Qu       5327 E=     -396.9437770412 steps=  449 RMS= 0.96436E-03 Markov E=    -400.5346413     t=    13631.5
Qu       5328 E=     -400.5346430246 steps=  371 RMS= 0.94361E-03 Markov E=    -400.5346413     t=    13632.4
Qu       5329 E=     -383.4723174854 steps=  801 RMS= 0.92513E-03 Markov E=    -400.5346430     t=    13635.2
Qu       5330 E=     -381.8223663852 steps=  606 RMS= 0.93570E-03 Markov E=    -400.5346430     t=    13637.1
Qu       5331 E=     -400.5346522078 steps=  447 RMS= 0.93739E-03 Markov E=    -400.5346430     t=    13638.4
Qu       5332 E=     -387.3650712748 steps=  728 RMS= 0.90140E-03 Markov E=    -400.5346522     t=    13640.8
Qu       5333 E=     -395.6245905288 steps=  546 RMS= 0.93865E-03 Markov E=    -400.5346522     t=    13642.5
Qu       5334 E=     -398.1289405399 steps=  618 RMS= 0.80604E-03 Markov E=    -400.5346522     t=    13644.6
Qu       5335 E=     -390.7549805935 steps=  369 RMS= 0.90574E-03 Markov E=    -400.5346522     t=    13645.5
Qu       5336 E=     -390.9404761100 steps=  560 RMS= 0.69070E-03 Markov E=    -400.5346522     t=    13647.3
Qu       5337 E=     -378.1144012380 steps=  767 RMS= 0.60013E-03 Markov E=    -400.5346522     t=    13649.6
Qu       5338 E=     -374.3357281903 steps=  931 RMS= 0.99326E-03 Markov E=    -400.5346522     t=    13652.6
Qu       5339 E=     2990.5303987617 steps=  990 RMS= 0.97305E-03 Markov E=    -400.5346522     t=    13656.2
Qu       5340 E=     -394.5673728963 steps=  586 RMS= 0.93885E-03 Markov E=    -400.5346522     t=    13658.0
Qu       5341 E=     -400.5346536067 steps=  437 RMS= 0.93022E-03 Markov E=    -400.5346522     t=    13659.3
Qu       5342 E=     -396.5134024281 steps=  451 RMS= 0.91151E-03 Markov E=    -400.5346536     t=    13660.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5343  did not converge
Qu       5343 E=   943515.3498377623 steps= 7524 RMS= 0.73233E-02 Markov E=    -400.5346536     t=    13694.7
Qu       5344 E=     3326.0949501775 steps=  867 RMS= 0.96689E-03 Markov E=    -400.5346536     t=    13697.8
Qu       5345 E=     -400.5346429041 steps=  441 RMS= 0.88947E-03 Markov E=    -400.5346536     t=    13699.0
WARNING - Quench    5346  did not converge
Qu       5346 E=  1014347.5714714970 steps=10000 RMS=  1.7964     Markov E=    -400.5346429     t=    13743.2
Qu       5347 E=     -395.7767171376 steps=  810 RMS= 0.88028E-03 Markov E=    -400.5346429     t=    13746.0
Qu       5348 E=     -385.1805209907 steps=  813 RMS= 0.99342E-03 Markov E=    -400.5346429     t=    13748.8
Qu       5349 E=     -399.8802045994 steps=  391 RMS= 0.78220E-03 Markov E=    -400.5346429     t=    13749.9
Qu       5350 E=     -399.8802588130 steps=  427 RMS= 0.85383E-03 Markov E=    -399.8802046     t=    13751.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       5351 E=     -396.2470939213 steps=  495 RMS= 0.80067E-03 Markov E=    -399.8802588     t=    13752.5
Qu       5352 E=     -391.0971276583 steps=  482 RMS= 0.83245E-03 Markov E=    -399.8802588     t=    13753.9
Qu       5353 E=     -384.4169059872 steps=  951 RMS= 0.91527E-03 Markov E=    -399.8802588     t=    13757.3
Qu       5354 E=     -399.8802226859 steps=  418 RMS= 0.97079E-03 Markov E=    -399.8802588     t=    13758.4
Qu       5355 E=     -377.4580271408 steps=  725 RMS= 0.82382E-03 Markov E=    -399.8802227     t=    13760.7
Qu       5356 E=     -393.3335101795 steps=  450 RMS= 0.99520E-03 Markov E=    -399.8802227     t=    13762.0
WARNING - Quench    5357  did not converge
Qu       5357 E=  1033962.8369856980 steps=10000 RMS= 0.56196E-01 Markov E=    -399.8802227     t=    13806.3
Qu       5358 E=     -399.8802432949 steps=  481 RMS= 0.92966E-03 Markov E=    -399.8802227     t=    13807.7
Qu       5359 E=     -380.3463078615 steps=  587 RMS= 0.81581E-03 Markov E=    -399.8802433     t=    13809.6
Qu       5360 E=     -389.6868559314 steps=  669 RMS= 0.93337E-03 Markov E=    -399.8802433     t=    13811.8
WARNING - Quench    5361  did not converge
Qu       5361 E=   405327.3857330570 steps=10000 RMS= 0.77609E-02 Markov E=    -399.8802433     t=    13856.5
Qu       5362 E=     -398.7986980790 steps=  686 RMS= 0.97929E-03 Markov E=    -399.8802433     t=    13858.8
Qu       5363 E=     -389.9486838850 steps=  639 RMS= 0.82219E-03 Markov E=    -398.7986981     t=    13860.8
Qu       5364 E=     -381.2609528739 steps=  766 RMS= 0.62221E-03 Markov E=    -398.7986981     t=    13863.2
Qu       5365 E=     -393.3207577379 steps=  489 RMS= 0.87052E-03 Markov E=    -398.7986981     t=    13864.7
Qu       5366 E=     -393.3207461200 steps=  814 RMS= 0.82592E-03 Markov E=    -393.3207577     t=    13867.5
Qu       5367 E=     -385.3885981041 steps=  688 RMS= 0.79875E-03 Markov E=    -393.3207461     t=    13869.8
Qu       5368 E=     -393.3207616794 steps=  592 RMS= 0.89007E-03 Markov E=    -393.3207461     t=    13871.7
Qu       5369 E=     -394.8376874517 steps=  764 RMS= 0.91076E-03 Markov E=    -393.3207617     t=    13874.3
Qu       5370 E=     -375.1315558486 steps=  977 RMS= 0.73085E-03 Markov E=    -394.8376875     t=    13877.7
Qu       5371 E=     -394.8376876634 steps=  560 RMS= 0.76882E-03 Markov E=    -394.8376875     t=    13879.5
Qu       5372 E=     -390.8149513521 steps=  538 RMS= 0.84635E-03 Markov E=    -394.8376877     t=    13881.1
Qu       5373 E=     -395.3549555738 steps=  403 RMS= 0.97996E-03 Markov E=    -394.8376877     t=    13882.2
Qu       5374 E=     -396.5526485095 steps=  795 RMS= 0.44011E-03 Markov E=    -395.3549556     t=    13885.1
Qu       5375 E=     -392.9891659059 steps=  912 RMS= 0.96311E-03 Markov E=    -396.5526485     t=    13888.3
WARNING - Quench    5376  did not converge
Qu       5376 E=   561472.3449822185 steps=10000 RMS= 0.91479     Markov E=    -396.5526485     t=    13932.8
Qu       5377 E=     -396.5526343935 steps=  533 RMS= 0.88870E-03 Markov E=    -396.5526485     t=    13934.5
Qu       5378 E=     -396.5526497064 steps=  675 RMS= 0.47379E-03 Markov E=    -396.5526344     t=    13936.7
Qu       5379 E=     -387.1678789310 steps=  708 RMS= 0.99383E-03 Markov E=    -396.5526497     t=    13939.1
Qu       5380 E=     -390.6258217721 steps=  751 RMS= 0.89010E-03 Markov E=    -396.5526497     t=    13941.7
Qu       5381 E=     -387.7153816491 steps=  641 RMS= 0.82003E-03 Markov E=    -396.5526497     t=    13943.7
Qu       5382 E=     -388.4784920102 steps=  618 RMS= 0.99183E-03 Markov E=    -396.5526497     t=    13945.7
Qu       5383 E=     -396.5526295706 steps=  530 RMS= 0.90962E-03 Markov E=    -396.5526497     t=    13947.4
Qu       5384 E=     -387.4484604619 steps=  818 RMS= 0.89695E-03 Markov E=    -396.5526296     t=    13950.2
Qu       5385 E=     -395.9294641021 steps=  371 RMS= 0.90981E-03 Markov E=    -396.5526296     t=    13951.2
WARNING - Quench    5386  did not converge
Qu       5386 E=   605412.2407690663 steps=10000 RMS=  3.3852     Markov E=    -395.9294641     t=    13995.4
Qu       5387 E=     -376.2498408672 steps= 1080 RMS= 0.98798E-03 Markov E=    -395.9294641     t=    13999.3
Qu       5388 E=     -387.9662024661 steps=  638 RMS= 0.82500E-03 Markov E=    -395.9294641     t=    14001.4
Qu       5389 E=     -395.9294890392 steps=  458 RMS= 0.77709E-03 Markov E=    -395.9294641     t=    14002.7
Qu       5390 E=     -395.9294857840 steps=  534 RMS= 0.68783E-03 Markov E=    -395.9294890     t=    14004.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5391  did not converge
Qu       5391 E=   402639.4832778285 steps= 8000 RMS= 0.12915E-02 Markov E=    -395.9294858     t=    14040.3
Qu       5392 E=     -390.8960526870 steps=  475 RMS= 0.97498E-03 Markov E=    -395.9294858     t=    14041.6
Qu       5393 E=     -395.9294738139 steps=  617 RMS= 0.84691E-03 Markov E=    -395.9294858     t=    14043.7
Qu       5394 E=     -395.9294650530 steps=  423 RMS= 0.90467E-03 Markov E=    -395.9294738     t=    14044.9
Qu       5395 E=     -381.2362472538 steps=  655 RMS= 0.91169E-03 Markov E=    -395.9294651     t=    14047.0
Qu       5396 E=     -395.9654049012 steps=  796 RMS= 0.81487E-03 Markov E=    -395.9294651     t=    14049.8
Qu       5397 E=     -395.9653858382 steps=  444 RMS= 0.96038E-03 Markov E=    -395.9654049     t=    14051.1
Qu       5398 E=     -396.6573700218 steps=  464 RMS= 0.90141E-03 Markov E=    -395.9653858     t=    14052.5
Qu       5399 E=     -396.6573594833 steps=  704 RMS= 0.95467E-03 Markov E=    -396.6573700     t=    14054.9
Qu       5400 E=     -368.9786176480 steps=  766 RMS= 0.59818E-03 Markov E=    -396.6573595     t=    14057.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       5401 E=     -383.9403058255 steps= 1044 RMS= 0.74567E-03 Markov E=    -396.6573595     t=    14061.3
Qu       5402 E=     -370.5660883849 steps=  719 RMS= 0.70413E-03 Markov E=    -396.6573595     t=    14063.7
Qu       5403 E=     -398.4106918034 steps=  729 RMS= 0.77519E-03 Markov E=    -396.6573595     t=    14066.2
Qu       5404 E=     -398.1229448439 steps=  576 RMS= 0.95441E-03 Markov E=    -398.4106918     t=    14068.0
Qu       5405 E=     -393.0139993849 steps=  923 RMS= 0.64415E-03 Markov E=    -398.4106918     t=    14071.2
Qu       5406 E=     -397.3042897455 steps=  754 RMS= 0.93088E-03 Markov E=    -398.4106918     t=    14073.8
Qu       5407 E=     -398.4107191195 steps=  491 RMS= 0.59903E-03 Markov E=    -398.4106918     t=    14075.2
Qu       5408 E=     -395.3287060940 steps=  689 RMS= 0.93220E-03 Markov E=    -398.4107191     t=    14077.5
Qu       5409 E=     -397.5020285596 steps=  670 RMS= 0.83885E-03 Markov E=    -398.4107191     t=    14079.7
Qu       5410 E=     -372.3073622330 steps=  650 RMS= 0.79816E-03 Markov E=    -398.4107191     t=    14081.7
Qu       5411 E=     -398.4106554596 steps=  506 RMS= 0.87255E-03 Markov E=    -398.4107191     t=    14083.2
Qu       5412 E=     -398.4107011182 steps=  446 RMS= 0.78311E-03 Markov E=    -398.4106555     t=    14084.5
Qu       5413 E=     -398.4107173547 steps=  444 RMS= 0.85861E-03 Markov E=    -398.4107011     t=    14085.7
WARNING - Quench    5414  did not converge
Qu       5414 E=   388034.5469176528 steps=10000 RMS= 0.11698E-01 Markov E=    -398.4107174     t=    14128.3
Qu       5415 E=     -395.0517444654 steps=  658 RMS= 0.96135E-03 Markov E=    -398.4107174     t=    14130.5
Qu       5416 E=     -373.1956888440 steps=  958 RMS= 0.65752E-03 Markov E=    -398.4107174     t=    14133.7
Qu       5417 E=     -398.4105733249 steps=  597 RMS= 0.83803E-03 Markov E=    -398.4107174     t=    14135.6
Qu       5418 E=     -376.3037379082 steps= 1099 RMS= 0.52426E-03 Markov E=    -398.4105733     t=    14139.7
Qu       5419 E=     -394.6077362046 steps=  959 RMS= 0.83809E-03 Markov E=    -398.4105733     t=    14143.1
Qu       5420 E=     -376.1028738590 steps=  935 RMS= 0.72410E-03 Markov E=    -398.4105733     t=    14146.4
Qu       5421 E=     -385.8791571567 steps=  757 RMS= 0.51900E-03 Markov E=    -398.4105733     t=    14148.9
Qu       5422 E=     -386.9506555497 steps=  866 RMS= 0.88758E-03 Markov E=    -398.4105733     t=    14151.9
Qu       5423 E=     -396.2786280872 steps=  762 RMS= 0.67328E-03 Markov E=    -398.4105733     t=    14154.6
Qu       5424 E=     -396.5626384124 steps= 1000 RMS= 0.62704E-03 Markov E=    -398.4105733     t=    14158.2
Qu       5425 E=     -396.5626208738 steps=  568 RMS= 0.88434E-03 Markov E=    -396.5626384     t=    14160.0
Qu       5426 E=     -391.9901378471 steps=  839 RMS= 0.99028E-03 Markov E=    -396.5626209     t=    14162.8
Qu       5427 E=     -391.9901849196 steps=  622 RMS= 0.93866E-03 Markov E=    -391.9901378     t=    14164.8
Qu       5428 E=     -391.9902122959 steps=  646 RMS= 0.90357E-03 Markov E=    -391.9901849     t=    14166.8
Qu       5429 E=     -387.0231664425 steps=  806 RMS= 0.82677E-03 Markov E=    -391.9902123     t=    14169.4
Qu       5430 E=     -375.6571032144 steps=  725 RMS= 0.90294E-03 Markov E=    -391.9902123     t=    14171.8
Qu       5431 E=     -391.5681076605 steps=  628 RMS= 0.78445E-03 Markov E=    -391.9902123     t=    14173.7
Qu       5432 E=     -391.3892110559 steps=  485 RMS= 0.93677E-03 Markov E=    -391.5681077     t=    14175.1
Qu       5433 E=     -390.9012410293 steps=  508 RMS= 0.91493E-03 Markov E=    -391.3892111     t=    14176.6
Qu       5434 E=     -389.2129348856 steps=  674 RMS= 0.99946E-03 Markov E=    -390.9012410     t=    14178.9
Qu       5435 E=     -390.2214675915 steps=  604 RMS= 0.99688E-03 Markov E=    -389.2129349     t=    14180.8
Qu       5436 E=     -390.2213880423 steps=  445 RMS= 0.81021E-03 Markov E=    -390.2214676     t=    14182.0
Qu       5437 E=     -389.5879746715 steps=  498 RMS= 0.91044E-03 Markov E=    -390.2213880     t=    14183.5
Qu       5438 E=     -380.6023206976 steps=  681 RMS= 0.86104E-03 Markov E=    -390.2213880     t=    14185.7
Qu       5439 E=     -390.2213995789 steps=  423 RMS= 0.98453E-03 Markov E=    -390.2213880     t=    14186.9
Qu       5440 E=     -391.9419786043 steps=  670 RMS= 0.80929E-03 Markov E=    -390.2213996     t=    14189.1
Qu       5441 E=     -386.7106146232 steps=  595 RMS= 0.91850E-03 Markov E=    -391.9419786     t=    14191.0
Qu       5442 E=     -391.9420810474 steps=  483 RMS= 0.92236E-03 Markov E=    -391.9419786     t=    14192.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5443  did not converge
Qu       5443 E=   416905.0861997257 steps= 7566 RMS= 0.34980E-02 Markov E=    -391.9420810     t=    14226.2
Qu       5444 E=     -390.6817398987 steps=  854 RMS= 0.97531E-03 Markov E=    -391.9420810     t=    14229.2
Qu       5445 E=     -383.0463239672 steps=  734 RMS= 0.82890E-03 Markov E=    -391.9420810     t=    14231.7
Qu       5446 E=     -392.0679767762 steps=  712 RMS= 0.97426E-03 Markov E=    -391.9420810     t=    14234.1
Qu       5447 E=     -393.5260077520 steps=  540 RMS= 0.84882E-03 Markov E=    -392.0679768     t=    14235.9
WARNING - Quench    5448  did not converge
Qu       5448 E=  2314724.3116802270 steps=10000 RMS=  2.4405     Markov E=    -393.5260078     t=    14280.6
Qu       5449 E=     -394.3625988122 steps=  674 RMS= 0.98465E-03 Markov E=    -393.5260078     t=    14282.9
Qu       5450 E=     -396.5526338691 steps=  440 RMS= 0.90929E-03 Markov E=    -394.3625988     t=    14284.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       5451 E=     -381.6208686597 steps=  564 RMS= 0.93085E-03 Markov E=    -396.5526339     t=    14285.9
Qu       5452 E=     -393.6584445650 steps=  535 RMS= 0.94128E-03 Markov E=    -396.5526339     t=    14287.6
Qu       5453 E=     -393.5900212362 steps=  345 RMS= 0.97551E-03 Markov E=    -396.5526339     t=    14288.5
Qu       5454 E=     -397.6183206273 steps=  724 RMS= 0.84578E-03 Markov E=    -396.5526339     t=    14291.1
Qu       5455 E=     -397.3118017717 steps=  615 RMS= 0.70907E-03 Markov E=    -397.6183206     t=    14293.2
Qu       5456 E=     -389.1266433354 steps=  921 RMS= 0.74720E-03 Markov E=    -397.3118018     t=    14296.6
Qu       5457 E=     -393.3161817059 steps=  804 RMS= 0.92874E-03 Markov E=    -397.3118018     t=    14299.5
Qu       5458 E=     -379.2400969168 steps=  997 RMS= 0.96860E-03 Markov E=    -397.3118018     t=    14302.9
Qu       5459 E=     -397.3117204534 steps=  288 RMS= 0.80948E-03 Markov E=    -397.3118018     t=    14303.6
Qu       5460 E=     -382.9358146004 steps=  777 RMS= 0.94050E-03 Markov E=    -397.3117205     t=    14306.4
Qu       5461 E=     -393.2190578952 steps=  441 RMS= 0.95315E-03 Markov E=    -397.3117205     t=    14307.7
Qu       5462 E=     -397.3118116778 steps=  630 RMS= 0.62554E-03 Markov E=    -397.3117205     t=    14309.8
Qu       5463 E=     -382.9071097473 steps=  726 RMS= 0.72796E-03 Markov E=    -397.3118117     t=    14312.3
Qu       5464 E=     -383.4496394706 steps=  753 RMS= 0.93942E-03 Markov E=    -397.3118117     t=    14314.8
Qu       5465 E=     -395.5427511893 steps=  476 RMS= 0.85126E-03 Markov E=    -397.3118117     t=    14316.3
Qu       5466 E=     -380.3947081868 steps=  711 RMS= 0.88308E-03 Markov E=    -397.3118117     t=    14318.6
Qu       5467 E=     -388.3754097908 steps=  777 RMS= 0.77351E-03 Markov E=    -397.3118117     t=    14321.3
Qu       5468 E=     -374.2733165994 steps=  758 RMS= 0.89300E-03 Markov E=    -397.3118117     t=    14323.8
Qu       5469 E=     -382.6100561384 steps= 1005 RMS= 0.76218E-03 Markov E=    -397.3118117     t=    14327.5
Qu       5470 E=     -396.8259475908 steps=  830 RMS= 0.91880E-03 Markov E=    -397.3118117     t=    14330.5
Qu       5471 E=     -394.7763146667 steps=  501 RMS= 0.84554E-03 Markov E=    -396.8259476     t=    14332.1
Qu       5472 E=     -389.1881494669 steps=  629 RMS= 0.94174E-03 Markov E=    -396.8259476     t=    14334.1
Qu       5473 E=     -394.9349420779 steps=  834 RMS= 0.71635E-03 Markov E=    -396.8259476     t=    14337.0
Qu       5474 E=     -396.8259441078 steps=  541 RMS= 0.99493E-03 Markov E=    -396.8259476     t=    14338.7
Qu       5475 E=     -376.2231135867 steps=  786 RMS= 0.89783E-03 Markov E=    -396.8259441     t=    14341.5
Qu       5476 E=     -394.8692622453 steps=  624 RMS= 0.93306E-03 Markov E=    -396.8259441     t=    14343.6
Qu       5477 E=     -396.8258748823 steps=  341 RMS= 0.74409E-03 Markov E=    -396.8259441     t=    14344.5
Qu       5478 E=     -380.0353528051 steps=  864 RMS= 0.82717E-03 Markov E=    -396.8258749     t=    14347.5
Qu       5479 E=     -396.8259428699 steps=  512 RMS= 0.96558E-03 Markov E=    -396.8258749     t=    14349.1
Qu       5480 E=     -383.0686537233 steps=  708 RMS= 0.93589E-03 Markov E=    -396.8259429     t=    14351.5
Qu       5481 E=     -396.8259361396 steps=  420 RMS= 0.78164E-03 Markov E=    -396.8259429     t=    14352.6
Qu       5482 E=     -396.8258735048 steps=  598 RMS= 0.79563E-03 Markov E=    -396.8259361     t=    14354.6
Qu       5483 E=     -390.3169420037 steps= 1023 RMS= 0.66909E-03 Markov E=    -396.8258735     t=    14358.2
Qu       5484 E=     -393.3162013747 steps=  908 RMS= 0.99403E-03 Markov E=    -396.8258735     t=    14361.5
Qu       5485 E=     -368.8299169567 steps=  700 RMS= 0.95787E-03 Markov E=    -396.8258735     t=    14363.8
Qu       5486 E=     -381.8475411593 steps=  838 RMS= 0.98874E-03 Markov E=    -396.8258735     t=    14366.8
Qu       5487 E=     -396.8259382703 steps=  567 RMS= 0.88212E-03 Markov E=    -396.8258735     t=    14368.6
Qu       5488 E=     -394.7720443290 steps=  575 RMS= 0.88847E-03 Markov E=    -396.8259383     t=    14370.4
Qu       5489 E=     -396.8259344356 steps=  585 RMS= 0.79095E-03 Markov E=    -396.8259383     t=    14372.3
Qu       5490 E=     -376.6750864467 steps=  789 RMS= 0.87657E-03 Markov E=    -396.8259344     t=    14375.0
Qu       5491 E=     -371.7541603999 steps=  922 RMS= 0.82490E-03 Markov E=    -396.8259344     t=    14378.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5492  did not converge
Qu       5492 E=   402975.9110405144 steps= 8092 RMS= 0.37826E-02 Markov E=    -396.8259344     t=    14415.1
Qu       5493 E=     -397.3740908266 steps=  494 RMS= 0.61199E-03 Markov E=    -396.8259344     t=    14416.6
Qu       5494 E=     -378.5932596692 steps= 1344 RMS= 0.76647E-03 Markov E=    -397.3740908     t=    14421.7
Qu       5495 E=     -382.9569614388 steps=  733 RMS= 0.99550E-03 Markov E=    -397.3740908     t=    14424.1
Qu       5496 E=     -397.3740782578 steps=  477 RMS= 0.74658E-03 Markov E=    -397.3740908     t=    14425.6
Qu       5497 E=     -376.3248723719 steps=  706 RMS= 0.94997E-03 Markov E=    -397.3740783     t=    14428.0
Qu       5498 E=     -390.9436379312 steps=  718 RMS= 0.75560E-03 Markov E=    -397.3740783     t=    14430.5
Qu       5499 E=     -397.5020377441 steps=  728 RMS= 0.97608E-03 Markov E=    -397.3740783     t=    14433.0
Qu       5500 E=     -395.9683212775 steps=  557 RMS= 0.89281E-03 Markov E=    -397.5020377     t=    14434.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       5501 E=     -379.5257529186 steps=  526 RMS= 0.67661E-03 Markov E=    -397.5020377     t=    14436.4
Qu       5502 E=     -397.5020482132 steps=  493 RMS= 0.90301E-03 Markov E=    -397.5020377     t=    14437.9
Qu       5503 E=     -387.5973658143 steps=  808 RMS= 0.84577E-03 Markov E=    -397.5020482     t=    14440.7
Qu       5504 E=   388588.7690345353 steps= 8023 RMS= 0.91509E-03 Markov E=    -397.5020482     t=    14477.2
Qu       5505 E=     -397.5020450061 steps=  515 RMS= 0.96574E-03 Markov E=    -397.5020482     t=    14478.8
Qu       5506 E=     -396.1688518728 steps=  840 RMS= 0.95445E-03 Markov E=    -397.5020450     t=    14481.9
Qu       5507 E=     -396.9134297203 steps=  571 RMS= 0.95119E-03 Markov E=    -397.5020450     t=    14483.7
Qu       5508 E=     -397.5020173123 steps=  446 RMS= 0.99214E-03 Markov E=    -397.5020450     t=    14485.0
Qu       5509 E=     -396.9977687104 steps=  339 RMS= 0.91046E-03 Markov E=    -397.5020173     t=    14485.9
Qu       5510 E=     -396.9977965619 steps=  477 RMS= 0.89763E-03 Markov E=    -396.9977687     t=    14487.3
Qu       5511 E=     -388.7105090195 steps=  752 RMS= 0.99734E-03 Markov E=    -396.9977966     t=    14490.0
Qu       5512 E=     -396.8259421831 steps=  483 RMS= 0.99665E-03 Markov E=    -396.9977966     t=    14491.4
Qu       5513 E=     -396.8259364421 steps=  457 RMS= 0.90651E-03 Markov E=    -396.8259422     t=    14492.7
Qu       5514 E=     -388.0112643652 steps=  474 RMS= 0.87638E-03 Markov E=    -396.8259364     t=    14494.1
Qu       5515 E=     -386.3740254278 steps=  650 RMS= 0.99445E-03 Markov E=    -396.8259364     t=    14496.2
Qu       5516 E=     -383.7705543051 steps=  598 RMS= 0.91281E-03 Markov E=    -396.8259364     t=    14498.0
Qu       5517 E=     2991.9606512955 steps= 1836 RMS= 0.94249E-03 Markov E=    -396.8259364     t=    14505.0
Qu       5518 E=     -377.6290739331 steps=  869 RMS= 0.71073E-03 Markov E=    -396.8259364     t=    14508.1
Qu       5519 E=     -390.3640410668 steps=  559 RMS= 0.84802E-03 Markov E=    -396.8259364     t=    14509.9
Qu       5520 E=     -396.8259228031 steps=  684 RMS= 0.71005E-03 Markov E=    -396.8259364     t=    14512.3
Qu       5521 E=     -385.8289835567 steps=  769 RMS= 0.69783E-03 Markov E=    -396.8259228     t=    14515.0
Qu       5522 E=     -393.3131821007 steps=  801 RMS= 0.88445E-03 Markov E=    -396.8259228     t=    14517.8
Qu       5523 E=     -391.9855407590 steps=  659 RMS= 0.93647E-03 Markov E=    -393.3131821     t=    14519.9
Qu       5524 E=     -393.3130224304 steps=  744 RMS= 0.97428E-03 Markov E=    -393.3131821     t=    14522.5
Qu       5525 E=     -394.4749333775 steps=  560 RMS= 0.91886E-03 Markov E=    -393.3130224     t=    14524.2
Qu       5526 E=     -394.4749073676 steps=  942 RMS= 0.87533E-03 Markov E=    -394.4749334     t=    14527.7
Qu       5527 E=     -375.9325735849 steps=  600 RMS= 0.92553E-03 Markov E=    -394.4749074     t=    14529.6
Qu       5528 E=     -393.9144010342 steps=  468 RMS= 0.83712E-03 Markov E=    -394.4749074     t=    14531.0
Qu       5529 E=     -386.7107992185 steps=  545 RMS= 0.89752E-03 Markov E=    -394.4749074     t=    14532.7
Qu       5530 E=     3326.0741397913 steps=  898 RMS= 0.87973E-03 Markov E=    -394.4749074     t=    14535.8
Qu       5531 E=     -382.2104548879 steps=  719 RMS= 0.97689E-03 Markov E=    -394.4749074     t=    14538.2
Qu       5532 E=     -389.1212200926 steps=  818 RMS= 0.94146E-03 Markov E=    -394.4749074     t=    14541.1
Qu       5533 E=     -383.1294080944 steps=  712 RMS= 0.96437E-03 Markov E=    -394.4749074     t=    14543.6
Qu       5534 E=     -393.5227882191 steps=  764 RMS= 0.91286E-03 Markov E=    -394.4749074     t=    14546.2
Qu       5535 E=     -366.9070743333 steps=  764 RMS= 0.81892E-03 Markov E=    -394.4749074     t=    14548.8
Qu       5536 E=     -384.2693425044 steps= 1022 RMS= 0.91842E-03 Markov E=    -394.4749074     t=    14552.6
Qu       5537 E=     -387.5997523241 steps=  737 RMS= 0.84331E-03 Markov E=    -394.4749074     t=    14555.1
Qu       5538 E=     -386.5699506476 steps=  705 RMS= 0.90913E-03 Markov E=    -387.5997523     t=    14557.6
Qu       5539 E=     -389.6025102128 steps=  725 RMS= 0.92646E-03 Markov E=    -386.5699506     t=    14560.1
Qu       5540 E=     -395.1564500537 steps=  683 RMS= 0.83551E-03 Markov E=    -389.6025102     t=    14562.5
Qu       5541 E=     -369.7437029206 steps=  760 RMS= 0.98065E-03 Markov E=    -395.1564501     t=    14565.0
Qu       5542 E=     -391.9286788344 steps=  497 RMS= 0.89176E-03 Markov E=    -395.1564501     t=    14566.5
Qu       5543 E=     -386.2778731193 steps=  673 RMS= 0.71942E-03 Markov E=    -395.1564501     t=    14568.8
Qu       5544 E=     -369.7787330259 steps=  901 RMS= 0.95466E-03 Markov E=    -395.1564501     t=    14572.0
Qu       5545 E=     -395.2331872663 steps=  617 RMS= 0.84379E-03 Markov E=    -395.1564501     t=    14574.0
Qu       5546 E=     -393.2784843864 steps=  585 RMS= 0.87303E-03 Markov E=    -395.2331873     t=    14575.8
Qu       5547 E=     -393.4708776391 steps=  933 RMS= 0.93750E-03 Markov E=    -395.2331873     t=    14579.2
Qu       5548 E=     -386.2779067469 steps=  748 RMS= 0.93438E-03 Markov E=    -395.2331873     t=    14581.8
Qu       5549 E=     -378.7450605757 steps=  611 RMS= 0.89448E-03 Markov E=    -395.2331873     t=    14583.8
Qu       5550 E=     -384.8154010886 steps=  850 RMS= 0.57701E-03 Markov E=    -395.2331873     t=    14586.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       5551 E=     -395.2333274320 steps=  589 RMS= 0.92354E-03 Markov E=    -395.2331873     t=    14588.7
Qu       5552 E=     -386.2778757867 steps=  750 RMS= 0.80718E-03 Markov E=    -395.2333274     t=    14591.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5553  did not converge
Qu       5553 E=     1078.1103701729 steps=  133 RMS=  20332.     Markov E=    -395.2333274     t=    14592.4
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR  10 in SEG  1 has failed the amide bond check with angle63.270 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu       5554 E=     -381.9533925596 steps=  608 RMS= 0.78882E-03 Markov E=    -395.2333274     t=    14594.3
Qu       5555 E=     -395.1564633347 steps=  482 RMS= 0.98464E-03 Markov E=    -395.2333274     t=    14595.7
Qu       5556 E=     -388.6976809923 steps=  575 RMS= 0.95489E-03 Markov E=    -395.1564633     t=    14597.5
Qu       5557 E=     -374.2781128588 steps=  870 RMS= 0.94635E-03 Markov E=    -395.1564633     t=    14600.6
Qu       5558 E=     -395.1564777554 steps=  461 RMS= 0.64480E-03 Markov E=    -395.1564633     t=    14601.9
Qu       5559 E=     -386.5358603892 steps=  723 RMS= 0.62029E-03 Markov E=    -395.1564778     t=    14604.3
Qu       5560 E=     -386.9424855024 steps=  838 RMS= 0.81129E-03 Markov E=    -395.1564778     t=    14607.3
Qu       5561 E=     -379.5784465727 steps=  737 RMS= 0.97338E-03 Markov E=    -395.1564778     t=    14609.8
Qu       5562 E=     -379.7402744133 steps=  770 RMS= 0.87879E-03 Markov E=    -395.1564778     t=    14612.4
Qu       5563 E=     -393.4708650560 steps=  691 RMS= 0.88672E-03 Markov E=    -395.1564778     t=    14614.8
Qu       5564 E=     -395.1563871849 steps=  436 RMS= 0.88951E-03 Markov E=    -395.1564778     t=    14616.0
Qu       5565 E=     -395.1564858787 steps=  535 RMS= 0.96428E-03 Markov E=    -395.1563872     t=    14617.7
Qu       5566 E=     -395.1564010936 steps=  528 RMS= 0.97321E-03 Markov E=    -395.1564859     t=    14619.3
Qu       5567 E=     -391.9286596477 steps=  605 RMS= 0.94224E-03 Markov E=    -395.1564011     t=    14621.3
Qu       5568 E=     -396.3945523490 steps=  513 RMS= 0.76672E-03 Markov E=    -395.1564011     t=    14622.8
Qu       5569 E=     -394.6447130624 steps=  455 RMS= 0.76967E-03 Markov E=    -396.3945523     t=    14624.1
Qu       5570 E=     -396.6529715472 steps=  439 RMS= 0.97433E-03 Markov E=    -396.3945523     t=    14625.4
Qu       5571 E=     -374.5467425869 steps=  854 RMS= 0.92344E-03 Markov E=    -396.6529715     t=    14628.2
Qu       5572 E=     -379.3345802408 steps=  769 RMS= 0.98154E-03 Markov E=    -396.6529715     t=    14630.8
Qu       5573 E=     -396.6530188608 steps=  599 RMS= 0.83927E-03 Markov E=    -396.6529715     t=    14632.8
Qu       5574 E=     -395.7905743071 steps= 1179 RMS= 0.81015E-03 Markov E=    -396.6530189     t=    14637.2
Qu       5575 E=     -395.7905639791 steps=  451 RMS= 0.87658E-03 Markov E=    -395.7905743     t=    14638.5
Qu       5576 E=     -386.6352824148 steps=  475 RMS= 0.89376E-03 Markov E=    -395.7905640     t=    14639.8
Qu       5577 E=     -384.2569324779 steps=  956 RMS= 0.75883E-03 Markov E=    -395.7905640     t=    14643.3
Qu       5578 E=     -373.6316147014 steps=  682 RMS= 0.97177E-03 Markov E=    -395.7905640     t=    14645.5
Qu       5579 E=     -377.2753203513 steps=  740 RMS= 0.84334E-03 Markov E=    -395.7905640     t=    14647.9
Qu       5580 E=     -395.7905422806 steps=  536 RMS= 0.96016E-03 Markov E=    -395.7905640     t=    14649.6
Qu       5581 E=     -377.3690322438 steps=  627 RMS= 0.78503E-03 Markov E=    -395.7905423     t=    14651.6
Qu       5582 E=     -387.6610751339 steps=  468 RMS= 0.90422E-03 Markov E=    -395.7905423     t=    14653.0
Qu       5583 E=     -381.2664396115 steps=  768 RMS= 0.65950E-03 Markov E=    -395.7905423     t=    14655.6
Qu       5584 E=   145952.4484137425 steps= 6531 RMS= 0.68042E-03 Markov E=    -395.7905423     t=    14684.1
Qu       5585 E=     -378.9811511104 steps=  677 RMS= 0.97217E-03 Markov E=    -395.7905423     t=    14686.2
Qu       5586 E=     -395.3188724606 steps=  587 RMS= 0.86055E-03 Markov E=    -395.7905423     t=    14688.1
Qu       5587 E=     -393.4541752806 steps=  790 RMS= 0.78841E-03 Markov E=    -395.7905423     t=    14690.8
Qu       5588 E=     -395.7905372137 steps=  724 RMS= 0.96616E-03 Markov E=    -395.7905423     t=    14693.3
Qu       5589 E=     -395.7903285849 steps=  662 RMS= 0.74717E-03 Markov E=    -395.7905372     t=    14695.5
Qu       5590 E=     -381.5770527115 steps=  856 RMS= 0.70914E-03 Markov E=    -395.7903286     t=    14698.4
Qu       5591 E=     -383.2183145992 steps=  553 RMS= 0.96116E-03 Markov E=    -395.7903286     t=    14700.0
Qu       5592 E=     -395.7905513718 steps=  545 RMS= 0.91214E-03 Markov E=    -395.7903286     t=    14701.7
Qu       5593 E=     -376.7369851315 steps=  732 RMS= 0.95939E-03 Markov E=    -395.7905514     t=    14704.1
Qu       5594 E=     -395.7905620020 steps=  476 RMS= 0.92963E-03 Markov E=    -395.7905514     t=    14705.5
Qu       5595 E=     3335.4526533491 steps=  647 RMS= 0.93518E-03 Markov E=    -395.7905620     t=    14707.6
Qu       5596 E=     -366.3598183402 steps= 1019 RMS= 0.87562E-03 Markov E=    -395.7905620     t=    14711.3
Qu       5597 E=     -382.1121695966 steps=  868 RMS= 0.76766E-03 Markov E=    -395.7905620     t=    14714.3
Qu       5598 E=     -388.7653743303 steps=  677 RMS= 0.94060E-03 Markov E=    -395.7905620     t=    14716.5
Qu       5599 E=     -376.1941806303 steps=  732 RMS= 0.60913E-03 Markov E=    -395.7905620     t=    14718.8
Qu       5600 E=     -396.7818052026 steps=  614 RMS= 0.86052E-03 Markov E=    -395.7905620     t=    14720.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       5601 E=     -380.1492422234 steps=  959 RMS= 0.78403E-03 Markov E=    -396.7818052     t=    14724.3
Qu       5602 E=     -396.7817568226 steps=  485 RMS= 0.93190E-03 Markov E=    -396.7818052     t=    14725.7
Qu       5603 E=     -396.7818210184 steps=  513 RMS= 0.99379E-03 Markov E=    -396.7817568     t=    14727.3
Qu       5604 E=     -382.7715034658 steps=  780 RMS= 0.81159E-03 Markov E=    -396.7818210     t=    14729.8
Qu       5605 E=     -394.6193530107 steps=  664 RMS= 0.94384E-03 Markov E=    -396.7818210     t=    14732.0
Qu       5606 E=     -397.3408617841 steps=  475 RMS= 0.99679E-03 Markov E=    -396.7818210     t=    14733.4
Qu       5607 E=     -393.5486992681 steps=  479 RMS= 0.85730E-03 Markov E=    -397.3408618     t=    14734.8
Qu       5608 E=     -367.4990320555 steps=  822 RMS= 0.81694E-03 Markov E=    -397.3408618     t=    14737.6
Qu       5609 E=     -389.6940684649 steps=  772 RMS= 0.74590E-03 Markov E=    -397.3408618     t=    14740.2
Qu       5610 E=     -377.8036228112 steps=  858 RMS= 0.86871E-03 Markov E=    -397.3408618     t=    14743.1
Qu       5611 E=     -397.3408314673 steps=  373 RMS= 0.96828E-03 Markov E=    -397.3408618     t=    14744.1
Qu       5612 E=     -386.8001260915 steps=  932 RMS= 0.83435E-03 Markov E=    -397.3408315     t=    14747.5
Qu       5613 E=     -392.1260229283 steps=  787 RMS= 0.98991E-03 Markov E=    -397.3408315     t=    14750.2
Qu       5614 E=     -388.7603280519 steps=  718 RMS= 0.85623E-03 Markov E=    -397.3408315     t=    14752.6
Qu       5615 E=     -392.1417129772 steps=  914 RMS= 0.96007E-03 Markov E=    -397.3408315     t=    14755.8
Qu       5616 E=     -396.9017398092 steps=  516 RMS= 0.86592E-03 Markov E=    -397.3408315     t=    14757.3
Qu       5617 E=     -396.9018668213 steps=  494 RMS= 0.91867E-03 Markov E=    -396.9017398     t=    14758.8
Qu       5618 E=   388594.7949058012 steps= 7110 RMS= 0.67691E-03 Markov E=    -396.9018668     t=    14790.6
Qu       5619 E=     -398.6760646973 steps=  824 RMS= 0.76987E-03 Markov E=    -396.9018668     t=    14793.5
Qu       5620 E=     -398.6760679874 steps=  494 RMS= 0.95773E-03 Markov E=    -398.6760647     t=    14794.9
Qu       5621 E=     -398.6760714273 steps=  674 RMS= 0.82866E-03 Markov E=    -398.6760680     t=    14797.1
Qu       5622 E=     -398.6760789194 steps=  484 RMS= 0.99080E-03 Markov E=    -398.6760714     t=    14798.5
Qu       5623 E=     -391.8931988575 steps=  706 RMS= 0.93316E-03 Markov E=    -398.6760789     t=    14800.8
Qu       5624 E=     -395.5301796268 steps=  691 RMS= 0.97961E-03 Markov E=    -398.6760789     t=    14803.1
Qu       5625 E=     -389.5364103701 steps=  543 RMS= 0.87404E-03 Markov E=    -398.6760789     t=    14804.7
WARNING - Quench    5626  did not converge
Qu       5626 E=   415731.9206484772 steps=10000 RMS= 0.19258E-01 Markov E=    -398.6760789     t=    14848.6
Qu       5627 E=     -373.9758217635 steps= 1211 RMS= 0.97442E-03 Markov E=    -398.6760789     t=    14853.0
Qu       5628 E=   402467.5822105167 steps= 8206 RMS= 0.36857E-03 Markov E=    -398.6760789     t=    14888.8
Qu       5629 E=     -398.6760984720 steps=  525 RMS= 0.93303E-03 Markov E=    -398.6760789     t=    14890.4
Qu       5630 E=     1938.4728286777 steps=  824 RMS= 0.83879E-03 Markov E=    -398.6760985     t=    14893.3
Qu       5631 E=     -380.8433938000 steps=  700 RMS= 0.86922E-03 Markov E=    -398.6760985     t=    14895.7
Qu       5632 E=     -386.5791740298 steps=  695 RMS= 0.93323E-03 Markov E=    -398.6760985     t=    14898.0
Qu       5633 E=     -398.6760376893 steps=  975 RMS= 0.96830E-03 Markov E=    -398.6760985     t=    14901.6
Qu       5634 E=     -388.4457886310 steps=  803 RMS= 0.96094E-03 Markov E=    -398.6760377     t=    14904.4
Qu       5635 E=     -378.9740476751 steps= 1153 RMS= 0.66603E-03 Markov E=    -398.6760377     t=    14908.6
Qu       5636 E=     -378.8759284023 steps=  778 RMS= 0.72336E-03 Markov E=    -398.6760377     t=    14911.2
Qu       5637 E=     -390.0184341089 steps=  844 RMS= 0.89095E-03 Markov E=    -398.6760377     t=    14914.0
Qu       5638 E=     -379.7654502969 steps=  935 RMS= 0.87166E-03 Markov E=    -398.6760377     t=    14917.2
Qu       5639 E=     -395.9928870415 steps=  659 RMS= 0.87979E-03 Markov E=    -398.6760377     t=    14919.4
Qu       5640 E=     -397.5866232395 steps=  609 RMS= 0.88389E-03 Markov E=    -398.6760377     t=    14921.4
WARNING - Quench    5641  did not converge
Qu       5641 E=  1025898.5650664030 steps=10000 RMS= 0.43041     Markov E=    -398.6760377     t=    14965.9
Qu       5642 E=     -385.6234990142 steps=  930 RMS= 0.61445E-03 Markov E=    -398.6760377     t=    14968.9
Qu       5643 E=     -393.6553790217 steps= 1051 RMS= 0.92182E-03 Markov E=    -398.6760377     t=    14972.7
Qu       5644 E=     -363.4848818252 steps=  828 RMS= 0.91774E-03 Markov E=    -398.6760377     t=    14975.6
Qu       5645 E=     -382.5024346079 steps=  847 RMS= 0.81728E-03 Markov E=    -398.6760377     t=    14978.5
Qu       5646 E=     -395.4839688991 steps= 1401 RMS= 0.82521E-03 Markov E=    -398.6760377     t=    14983.6
Qu       5647 E=     -398.6760762098 steps=  482 RMS= 0.95759E-03 Markov E=    -398.6760377     t=    14985.0
Qu       5648 E=     -383.9365724689 steps=  602 RMS= 0.80407E-03 Markov E=    -398.6760762     t=    14986.8
Qu       5649 E=     -397.0181555769 steps=  744 RMS= 0.61128E-03 Markov E=    -398.6760762     t=    14989.4
Qu       5650 E=     -395.8669396318 steps=  591 RMS= 0.87178E-03 Markov E=    -398.6760762     t=    14991.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       5651 E=     -383.6828749389 steps=  765 RMS= 0.79204E-03 Markov E=    -398.6760762     t=    14993.7
Qu       5652 E=     -398.6759963249 steps=  610 RMS= 0.98244E-03 Markov E=    -398.6760762     t=    14995.7
WARNING - Quench    5653  did not converge
Qu       5653 E=   402770.4937852270 steps=10000 RMS= 0.23609     Markov E=    -398.6759963     t=    15039.8
Qu       5654 E=     -391.7558151776 steps=  637 RMS= 0.92942E-03 Markov E=    -398.6759963     t=    15041.9
Qu       5655 E=     3308.0738515351 steps=  860 RMS= 0.99010E-03 Markov E=    -398.6759963     t=    15044.9
Qu       5656 E=     -389.6145962600 steps=  767 RMS= 0.76783E-03 Markov E=    -398.6759963     t=    15047.5
Qu       5657 E=     -387.6020860026 steps=  941 RMS= 0.74715E-03 Markov E=    -398.6759963     t=    15050.8
Qu       5658 E=     -391.7559128070 steps=  593 RMS= 0.99867E-03 Markov E=    -398.6759963     t=    15052.7
Qu       5659 E=     -386.5269747385 steps=  739 RMS= 0.74047E-03 Markov E=    -398.6759963     t=    15055.1
Qu       5660 E=     -391.7558842172 steps=  720 RMS= 0.97599E-03 Markov E=    -398.6759963     t=    15057.5
Qu       5661 E=     -395.0863975537 steps=  831 RMS= 0.42871E-03 Markov E=    -398.6759963     t=    15060.4
Qu       5662 E=     -366.4226644837 steps=  605 RMS= 0.90315E-03 Markov E=    -398.6759963     t=    15062.3
WARNING - Quench    5663  did not converge
Qu       5663 E=  2623513.8319202970 steps=10000 RMS=  1.3101     Markov E=    -398.6759963     t=    15106.5
Qu       5664 E=     -365.4927405858 steps=  754 RMS= 0.97622E-03 Markov E=    -398.6759963     t=    15109.1
Qu       5665 E=     -390.7557023244 steps=  594 RMS= 0.68633E-03 Markov E=    -398.6759963     t=    15110.9
Qu       5666 E=     -358.6002473678 steps=  895 RMS= 0.67153E-03 Markov E=    -398.6759963     t=    15114.0
Qu       5667 E=     -395.9929357054 steps=  478 RMS= 0.92395E-03 Markov E=    -398.6759963     t=    15115.4
Qu       5668 E=     -395.5300208724 steps=  447 RMS= 0.79409E-03 Markov E=    -395.9929357     t=    15116.6
Qu       5669 E=     -395.5302061214 steps=  497 RMS= 0.67713E-03 Markov E=    -395.5300209     t=    15118.0
WARNING - Quench    5670  did not converge
Qu       5670 E=  2623498.8955875080 steps=10000 RMS=  11.477     Markov E=    -395.5302061     t=    15161.6
Qu       5671 E=     -383.6829090488 steps=  807 RMS= 0.93258E-03 Markov E=    -395.5302061     t=    15164.3
Qu       5672 E=     -398.6760806413 steps=  622 RMS= 0.96084E-03 Markov E=    -395.5302061     t=    15166.3
Qu       5673 E=     -385.8569384153 steps=  835 RMS= 0.91103E-03 Markov E=    -398.6760806     t=    15169.2
Qu       5674 E=     -387.2399453365 steps=  488 RMS= 0.87103E-03 Markov E=    -398.6760806     t=    15170.5
Qu       5675 E=     -392.3263944063 steps=  682 RMS= 0.81981E-03 Markov E=    -398.6760806     t=    15172.8
Qu       5676 E=     -379.1337252328 steps= 1186 RMS= 0.98765E-03 Markov E=    -398.6760806     t=    15177.0
Qu       5677 E=     -393.7789074971 steps=  477 RMS= 0.98329E-03 Markov E=    -398.6760806     t=    15178.4
WARNING - Quench    5678  did not converge
Qu       5678 E=  1809193.3335720090 steps=10000 RMS= 0.18688     Markov E=    -398.6760806     t=    15222.0
Qu       5679 E=     -388.8801076778 steps=  715 RMS= 0.95627E-03 Markov E=    -398.6760806     t=    15224.3
Qu       5680 E=     -398.6760886518 steps=  904 RMS= 0.65503E-03 Markov E=    -398.6760806     t=    15227.6
Qu       5681 E=     -388.1189506966 steps=  463 RMS= 0.94383E-03 Markov E=    -398.6760887     t=    15228.9
Qu       5682 E=     -385.7040906234 steps=  660 RMS= 0.67811E-03 Markov E=    -398.6760887     t=    15231.0
Qu       5683 E=     -389.5364102867 steps=  591 RMS= 0.89141E-03 Markov E=    -398.6760887     t=    15232.8
Qu       5684 E=     -382.8286889629 steps=  721 RMS= 0.89543E-03 Markov E=    -398.6760887     t=    15235.1
Qu       5685 E=     -361.2565782165 steps=  775 RMS= 0.94389E-03 Markov E=    -398.6760887     t=    15237.6
Qu       5686 E=     -398.6761052188 steps=  520 RMS= 0.99676E-03 Markov E=    -398.6760887     t=    15239.2
Qu       5687 E=     -380.2124359103 steps= 1133 RMS= 0.83947E-03 Markov E=    -398.6761052     t=    15243.1
Qu       5688 E=     -389.9767149623 steps=  984 RMS= 0.82373E-03 Markov E=    -398.6761052     t=    15246.6
Qu       5689 E=     -389.7888056065 steps=  642 RMS= 0.91207E-03 Markov E=    -398.6761052     t=    15248.6
Qu       5690 E=     -392.5152655510 steps=  711 RMS= 0.79846E-03 Markov E=    -398.6761052     t=    15250.9
Qu       5691 E=     -398.6760242542 steps=  693 RMS= 0.94743E-03 Markov E=    -398.6761052     t=    15253.2
Qu       5692 E=     -398.6761126406 steps=  677 RMS= 0.91139E-03 Markov E=    -398.6760243     t=    15255.4
Qu       5693 E=     -398.6760981850 steps=  506 RMS= 0.97806E-03 Markov E=    -398.6761126     t=    15256.9
Qu       5694 E=     -399.2320901166 steps= 1010 RMS= 0.70500E-03 Markov E=    -398.6760982     t=    15260.6
Qu       5695 E=     -387.5057263558 steps=  579 RMS= 0.99810E-03 Markov E=    -399.2320901     t=    15262.4
Qu       5696 E=     -399.2320694403 steps=  754 RMS= 0.92902E-03 Markov E=    -399.2320901     t=    15265.0
Qu       5697 E=     -399.2320778843 steps=  511 RMS= 0.61534E-03 Markov E=    -399.2320694     t=    15266.5
Qu       5698 E=     -399.2320638887 steps=  488 RMS= 0.86845E-03 Markov E=    -399.2320779     t=    15267.9
Qu       5699 E=     -390.3854965097 steps=  767 RMS= 0.69706E-03 Markov E=    -399.2320639     t=    15270.5
Qu       5700 E=     -392.7124908380 steps=  677 RMS= 0.86141E-03 Markov E=    -399.2320639     t=    15272.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       5701 E=     -372.5812948164 steps=  612 RMS= 0.85468E-03 Markov E=    -399.2320639     t=    15274.6
Qu       5702 E=     -399.2320242481 steps=  785 RMS= 0.98106E-03 Markov E=    -399.2320639     t=    15277.3
Qu       5703 E=     -397.0855241080 steps=  800 RMS= 0.94369E-03 Markov E=    -399.2320242     t=    15280.0
Qu       5704 E=     -393.0079312639 steps=  435 RMS= 0.99337E-03 Markov E=    -397.0855241     t=    15281.2
Qu       5705 E=     -397.5402565381 steps=  657 RMS= 0.99150E-03 Markov E=    -397.0855241     t=    15283.3
Qu       5706 E=     -399.2320270302 steps=  702 RMS= 0.81973E-03 Markov E=    -397.5402565     t=    15285.7
Qu       5707 E=     -381.6383830106 steps=  628 RMS= 0.90741E-03 Markov E=    -399.2320270     t=    15287.7
Qu       5708 E=     -392.1278790601 steps=  547 RMS= 0.93426E-03 Markov E=    -399.2320270     t=    15289.3
Qu       5709 E=     -375.9238732901 steps=  724 RMS= 0.97258E-03 Markov E=    -399.2320270     t=    15291.6
Qu       5710 E=     -397.5402556419 steps=  640 RMS= 0.59036E-03 Markov E=    -399.2320270     t=    15293.7
Qu       5711 E=     -374.8593016372 steps= 1193 RMS= 0.89499E-03 Markov E=    -399.2320270     t=    15298.1
Qu       5712 E=     -382.5599651698 steps=  496 RMS= 0.86085E-03 Markov E=    -399.2320270     t=    15299.5
Qu       5713 E=     -399.2320821964 steps=  682 RMS= 0.77588E-03 Markov E=    -399.2320270     t=    15301.8
Qu       5714 E=     -395.7431197648 steps=  593 RMS= 0.94734E-03 Markov E=    -399.2320822     t=    15303.7
Qu       5715 E=     -391.5939981698 steps=  647 RMS= 0.99702E-03 Markov E=    -399.2320822     t=    15305.8
Qu       5716 E=     3322.3975227284 steps=  850 RMS= 0.91802E-03 Markov E=    -399.2320822     t=    15308.7
Qu       5717 E=     -397.5401958593 steps=  622 RMS= 0.92169E-03 Markov E=    -399.2320822     t=    15310.7
Qu       5718 E=     -383.3954125217 steps= 1283 RMS= 0.78097E-03 Markov E=    -399.2320822     t=    15315.3
Qu       5719 E=     -370.8461608280 steps=  625 RMS= 0.90800E-03 Markov E=    -399.2320822     t=    15317.3
Qu       5720 E=     -399.2320341537 steps=  690 RMS= 0.76538E-03 Markov E=    -399.2320822     t=    15319.6
Qu       5721 E=     -397.0856108304 steps=  747 RMS= 0.94886E-03 Markov E=    -399.2320342     t=    15322.2
Qu       5722 E=     -387.1613209911 steps=  959 RMS= 0.93576E-03 Markov E=    -399.2320342     t=    15325.6
Qu       5723 E=     -399.2320781762 steps=  445 RMS= 0.99838E-03 Markov E=    -399.2320342     t=    15326.9
Qu       5724 E=     -397.5402454389 steps=  697 RMS= 0.93033E-03 Markov E=    -399.2320782     t=    15329.2
Qu       5725 E=     -397.5402521517 steps=  544 RMS= 0.97007E-03 Markov E=    -397.5402454     t=    15330.9
Qu       5726 E=     -395.5576003547 steps=  580 RMS= 0.94817E-03 Markov E=    -397.5402522     t=    15332.8
Qu       5727 E=     -399.2320386526 steps=  661 RMS= 0.95692E-03 Markov E=    -395.5576004     t=    15334.9
Qu       5728 E=     -395.4730191606 steps=  467 RMS= 0.88836E-03 Markov E=    -399.2320387     t=    15336.2
Qu       5729 E=     -393.4007628819 steps=  604 RMS= 0.91183E-03 Markov E=    -399.2320387     t=    15338.1
Qu       5730 E=     -399.2320586016 steps=  435 RMS= 0.88694E-03 Markov E=    -399.2320387     t=    15339.3
Qu       5731 E=     -399.2320621064 steps=  516 RMS= 0.89654E-03 Markov E=    -399.2320586     t=    15340.9
WARNING - Quench    5732  did not converge
Qu       5732 E=  1064933.1466362690 steps=10000 RMS= 0.86733     Markov E=    -399.2320621     t=    15385.7
Qu       5733 E=     -399.2320450468 steps=  616 RMS= 0.80808E-03 Markov E=    -399.2320621     t=    15387.7
Qu       5734 E=     -399.2320611001 steps=  460 RMS= 0.89422E-03 Markov E=    -399.2320450     t=    15389.0
Qu       5735 E=     -399.2320781547 steps=  444 RMS= 0.77450E-03 Markov E=    -399.2320611     t=    15390.3
Qu       5736 E=     -399.2320318460 steps=  655 RMS= 0.84140E-03 Markov E=    -399.2320782     t=    15392.4
Qu       5737 E=     -399.2320581753 steps=  749 RMS= 0.93375E-03 Markov E=    -399.2320318     t=    15395.0
Qu       5738 E=     -399.2320623723 steps=  457 RMS= 0.83862E-03 Markov E=    -399.2320582     t=    15396.2
Qu       5739 E=     -392.1278308551 steps=  539 RMS= 0.94683E-03 Markov E=    -399.2320624     t=    15397.9
Qu       5740 E=     -399.2320600608 steps=  462 RMS= 0.71145E-03 Markov E=    -399.2320624     t=    15399.2
Qu       5741 E=     -396.8882170157 steps=  730 RMS= 0.78645E-03 Markov E=    -399.2320601     t=    15401.6
Qu       5742 E=     -399.2320414600 steps=  789 RMS= 0.76202E-03 Markov E=    -399.2320601     t=    15404.4
Qu       5743 E=     -399.2318943588 steps=  477 RMS= 0.89495E-03 Markov E=    -399.2320415     t=    15405.7
Qu       5744 E=     -397.5402576546 steps=  733 RMS= 0.88099E-03 Markov E=    -399.2318944     t=    15408.2
Qu       5745 E=     -393.1508617721 steps=  602 RMS= 0.99594E-03 Markov E=    -397.5402577     t=    15410.1
Qu       5746 E=     -399.2320371252 steps=  514 RMS= 0.92230E-03 Markov E=    -397.5402577     t=    15411.7
Qu       5747 E=     -399.2320098506 steps=  452 RMS= 0.80609E-03 Markov E=    -399.2320371     t=    15412.9
Qu       5748 E=     -399.2320848198 steps=  828 RMS= 0.50498E-03 Markov E=    -399.2320099     t=    15415.8
Qu       5749 E=     -389.2951307334 steps=  534 RMS= 0.94035E-03 Markov E=    -399.2320848     t=    15417.4
Qu       5750 E=     -384.5583683889 steps=  665 RMS= 0.90361E-03 Markov E=    -399.2320848     t=    15419.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       5751 E=     -374.6585279612 steps=  823 RMS= 0.80504E-03 Markov E=    -399.2320848     t=    15422.3
Qu       5752 E=     -388.6584686710 steps=  669 RMS= 0.96929E-03 Markov E=    -399.2320848     t=    15424.4
Qu       5753 E=     -392.2168348737 steps=  698 RMS= 0.70589E-03 Markov E=    -399.2320848     t=    15426.8
Qu       5754 E=     -399.2320047453 steps=  631 RMS= 0.95587E-03 Markov E=    -399.2320848     t=    15428.8
Qu       5755 E=     -388.3923806294 steps=  937 RMS= 0.98188E-03 Markov E=    -399.2320047     t=    15432.1
Qu       5756 E=     -399.2320069374 steps=  477 RMS= 0.68514E-03 Markov E=    -399.2320047     t=    15433.4
Qu       5757 E=     -380.7208086021 steps=  805 RMS= 0.98480E-03 Markov E=    -399.2320069     t=    15436.1
Qu       5758 E=     -399.2320518638 steps=  582 RMS= 0.94803E-03 Markov E=    -399.2320069     t=    15437.9
WARNING - Quench    5759  did not converge
Qu       5759 E=   415725.3412724515 steps=10000 RMS= 0.64279E-02 Markov E=    -399.2320519     t=    15481.5
Qu       5760 E=     -384.5705592216 steps=  715 RMS= 0.97614E-03 Markov E=    -399.2320519     t=    15483.8
WARNING - Quench    5761  did not converge
Qu       5761 E=   943431.8508142892 steps=10000 RMS= 0.50104E-01 Markov E=    -399.2320519     t=    15527.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    5762  did not converge
Qu       5762 E=   604396.0207375141 steps= 7863 RMS= 0.18650E-01 Markov E=    -399.2320519     t=    15561.0
Qu       5763 E=     -388.4071106626 steps=  601 RMS= 0.96526E-03 Markov E=    -399.2320519     t=    15562.8
Qu       5764 E=     -395.9777058800 steps=  825 RMS= 0.84326E-03 Markov E=    -399.2320519     t=    15565.7
Qu       5765 E=     -386.7933305679 steps=  548 RMS= 0.81627E-03 Markov E=    -395.9777059     t=    15567.4
Qu       5766 E=     -390.3038667776 steps=  987 RMS= 0.75574E-03 Markov E=    -395.9777059     t=    15571.1
WARNING - Quench    5767  did not converge
Qu       5767 E=   402773.2368552348 steps=10000 RMS= 0.57836E-01 Markov E=    -395.9777059     t=    15615.3
Qu       5768 E=     -368.3605964754 steps=  884 RMS= 0.94611E-03 Markov E=    -395.9777059     t=    15618.5
Qu       5769 E=     -391.1513845144 steps=  964 RMS= 0.91228E-03 Markov E=    -395.9777059     t=    15622.0
Qu       5770 E=     -396.0102896985 steps=  694 RMS= 0.76697E-03 Markov E=    -395.9777059     t=    15624.3
Qu       5771 E=     -387.1997301735 steps=  737 RMS= 0.94885E-03 Markov E=    -396.0102897     t=    15626.7
Qu       5772 E=     -396.0102288308 steps=  467 RMS= 0.78475E-03 Markov E=    -396.0102897     t=    15628.1
Qu       5773 E=     -385.3447424328 steps=  901 RMS= 0.95758E-03 Markov E=    -396.0102288     t=    15631.2
Qu       5774 E=     -391.8016417343 steps=  505 RMS= 0.97798E-03 Markov E=    -396.0102288     t=    15632.7
Qu       5775 E=     -373.3385971786 steps=  555 RMS= 0.80152E-03 Markov E=    -396.0102288     t=    15634.3
Qu       5776 E=     -379.7237598521 steps= 1203 RMS= 0.93808E-03 Markov E=    -396.0102288     t=    15638.9
Qu       5777 E=     -396.0103121013 steps=  544 RMS= 0.61415E-03 Markov E=    -396.0102288     t=    15640.5
Qu       5778 E=     -394.7182810427 steps=  508 RMS= 0.68985E-03 Markov E=    -396.0103121     t=    15642.0
Qu       5779 E=     -395.4593240474 steps=  766 RMS= 0.96463E-03 Markov E=    -394.7182810     t=    15644.7
Qu       5780 E=     -380.2948365265 steps=  757 RMS= 0.91974E-03 Markov E=    -395.4593240     t=    15647.2
Qu       5781 E=     -381.8391855800 steps=  724 RMS= 0.48330E-03 Markov E=    -395.4593240     t=    15649.6
Qu       5782 E=     -383.6118261236 steps=  501 RMS= 0.99318E-03 Markov E=    -395.4593240     t=    15651.1
Qu       5783 E=     -380.8869712271 steps= 1118 RMS= 0.96426E-03 Markov E=    -395.4593240     t=    15655.1
Qu       5784 E=     -378.9820952905 steps=  648 RMS= 0.82997E-03 Markov E=    -395.4593240     t=    15657.1
Qu       5785 E=     -375.8131321589 steps=  731 RMS= 0.87368E-03 Markov E=    -395.4593240     t=    15659.4
Qu       5786 E=     -392.3200015174 steps=  616 RMS= 0.86739E-03 Markov E=    -395.4593240     t=    15661.3
Qu       5787 E=     -384.4175596928 steps=  638 RMS= 0.88206E-03 Markov E=    -395.4593240     t=    15663.3
Qu       5788 E=     -395.4888430065 steps=  750 RMS= 0.90010E-03 Markov E=    -395.4593240     t=    15665.9
Qu       5789 E=     -395.4888602744 steps=  444 RMS= 0.93597E-03 Markov E=    -395.4888430     t=    15667.1
Qu       5790 E=     -393.6984686966 steps=  824 RMS= 0.76488E-03 Markov E=    -395.4888603     t=    15670.0
Qu       5791 E=     -395.4231618818 steps=  502 RMS= 0.90187E-03 Markov E=    -395.4888603     t=    15671.5
Qu       5792 E=     -387.4610662542 steps=  648 RMS= 0.95178E-03 Markov E=    -395.4231619     t=    15673.6
Qu       5793 E=     -387.3033334853 steps=  812 RMS= 0.83264E-03 Markov E=    -395.4231619     t=    15676.4
Qu       5794 E=     -382.1133566755 steps=  733 RMS= 0.63225E-03 Markov E=    -395.4231619     t=    15678.8
Qu       5795 E=     -379.1217701968 steps= 1102 RMS= 0.71675E-03 Markov E=    -395.4231619     t=    15683.0
Qu       5796 E=     -393.4921384517 steps=  574 RMS= 0.79662E-03 Markov E=    -395.4231619     t=    15684.8
Qu       5797 E=     -375.8112525799 steps=  734 RMS= 0.79618E-03 Markov E=    -395.4231619     t=    15687.2
WARNING - Quench    5798  did not converge
Qu       5798 E=  1621354.7206263550 steps=10000 RMS=  2.2897     Markov E=    -395.4231619     t=    15731.6
Qu       5799 E=     -384.6357103029 steps=  627 RMS= 0.97656E-03 Markov E=    -395.4231619     t=    15733.6
Qu       5800 E=     -386.3682458830 steps=  639 RMS= 0.99186E-03 Markov E=    -395.4231619     t=    15735.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       5801 E=     -391.4068355020 steps=  706 RMS= 0.88664E-03 Markov E=    -395.4231619     t=    15738.0
Qu       5802 E=     -385.3835734241 steps=  537 RMS= 0.91575E-03 Markov E=    -395.4231619     t=    15739.6
Qu       5803 E=     -395.4231695572 steps=  459 RMS= 0.90398E-03 Markov E=    -395.4231619     t=    15740.9
WARNING - Quench    5804  did not converge
Qu       5804 E=   401498.0528039516 steps=10000 RMS=  1.1025     Markov E=    -395.4231696     t=    15784.4
Qu       5805 E=     -381.0602888874 steps=  554 RMS= 0.96046E-03 Markov E=    -395.4231696     t=    15786.1
Qu       5806 E=     -380.2338683107 steps=  659 RMS= 0.80679E-03 Markov E=    -395.4231696     t=    15788.2
Qu       5807 E=     -380.2330834471 steps=  791 RMS= 0.75487E-03 Markov E=    -395.4231696     t=    15790.8
Qu       5808 E=     -395.4231578217 steps=  436 RMS= 0.86371E-03 Markov E=    -395.4231696     t=    15792.0
Qu       5809 E=     -393.8939324760 steps=  500 RMS= 0.94547E-03 Markov E=    -395.4231578     t=    15793.5
Qu       5810 E=     -386.0627781369 steps= 1003 RMS= 0.89781E-03 Markov E=    -393.8939325     t=    15797.1
WARNING - Quench    5811  did not converge
Qu       5811 E=  1163784.5347001980 steps=10000 RMS=  14.686     Markov E=    -393.8939325     t=    15841.2
Qu       5812 E=     -384.1004830097 steps=  683 RMS= 0.63934E-03 Markov E=    -393.8939325     t=    15843.5
Qu       5813 E=     -384.9328502275 steps=  775 RMS= 0.80053E-03 Markov E=    -393.8939325     t=    15846.1
Qu       5814 E=     -394.6840806428 steps=  822 RMS= 0.98561E-03 Markov E=    -393.8939325     t=    15848.9
Qu       5815 E=     -377.7961834929 steps=  809 RMS= 0.81535E-03 Markov E=    -394.6840806     t=    15851.7
Qu       5816 E=     -378.3529094007 steps=  831 RMS= 0.99703E-03 Markov E=    -394.6840806     t=    15854.5
Qu       5817 E=     -386.1858087518 steps=  698 RMS= 0.77856E-03 Markov E=    -394.6840806     t=    15856.8
Qu       5818 E=     -394.6836872968 steps=  596 RMS= 0.99404E-03 Markov E=    -394.6840806     t=    15858.6
Qu       5819 E=     -386.1894415069 steps=  905 RMS= 0.97591E-03 Markov E=    -394.6836873     t=    15861.8
Qu       5820 E=     -395.2008603827 steps=  591 RMS= 0.91488E-03 Markov E=    -394.6836873     t=    15863.6
Qu       5821 E=     -374.4956075678 steps=  868 RMS= 0.86398E-03 Markov E=    -395.2008604     t=    15866.7
Qu       5822 E=     -374.1253579315 steps= 1048 RMS= 0.65082E-03 Markov E=    -395.2008604     t=    15870.4
Qu       5823 E=     -374.0544513827 steps=  868 RMS= 0.68961E-03 Markov E=    -395.2008604     t=    15873.4
WARNING - Quench    5824  did not converge
Qu       5824 E=  1963633.3384739420 steps=10000 RMS=  1.3853     Markov E=    -395.2008604     t=    15916.7
Qu       5825 E=     -394.6839454084 steps=  612 RMS= 0.98965E-03 Markov E=    -395.2008604     t=    15918.6
Qu       5826 E=     -381.9911630680 steps= 1070 RMS= 0.77181E-03 Markov E=    -394.6839454     t=    15922.4
Qu       5827 E=     -376.4786098388 steps=  650 RMS= 0.98972E-03 Markov E=    -394.6839454     t=    15924.5
Qu       5828 E=     -394.6837674255 steps=  551 RMS= 0.82981E-03 Markov E=    -394.6839454     t=    15926.1
Qu       5829 E=     2100.0017183055 steps=  827 RMS= 0.74415E-03 Markov E=    -394.6837674     t=    15929.0
Qu       5830 E=     -388.3145857517 steps=  682 RMS= 0.79409E-03 Markov E=    -394.6837674     t=    15931.3
Qu       5831 E=     -396.6406764231 steps=  795 RMS= 0.78280E-03 Markov E=    -394.6837674     t=    15934.0
Qu       5832 E=     -379.9603092767 steps=  871 RMS= 0.97142E-03 Markov E=    -396.6406764     t=    15936.9
Qu       5833 E=     -383.1341704296 steps=  697 RMS= 0.89614E-03 Markov E=    -396.6406764     t=    15939.2
Qu       5834 E=     -391.5255400026 steps=  719 RMS= 0.95410E-03 Markov E=    -396.6406764     t=    15941.6
Qu       5835 E=     -376.7373428531 steps=  884 RMS= 0.83553E-03 Markov E=    -396.6406764     t=    15944.7
Qu       5836 E=     -393.1800968647 steps=  860 RMS= 0.97403E-03 Markov E=    -396.6406764     t=    15947.7
Qu       5837 E=     -385.6209795177 steps= 1117 RMS= 0.94976E-03 Markov E=    -396.6406764     t=    15951.8
Qu       5838 E=     -385.3698260143 steps= 1132 RMS= 0.89749E-03 Markov E=    -396.6406764     t=    15955.9
Qu       5839 E=     -387.7207123100 steps=  719 RMS= 0.53808E-03 Markov E=    -396.6406764     t=    15958.4
Qu       5840 E=     -390.6799653639 steps=  670 RMS= 0.82096E-03 Markov E=    -396.6406764     t=    15960.6
Qu       5841 E=     -383.2805451666 steps=  526 RMS= 0.90921E-03 Markov E=    -396.6406764     t=    15962.1
Qu       5842 E=     -386.6399251527 steps=  954 RMS= 0.58675E-03 Markov E=    -396.6406764     t=    15965.6
Qu       5843 E=     -386.5641657041 steps=  753 RMS= 0.97049E-03 Markov E=    -396.6406764     t=    15968.1
Qu       5844 E=     -384.2301767081 steps= 1205 RMS= 0.97953E-03 Markov E=    -396.6406764     t=    15972.5
Qu       5845 E=     -395.1847904928 steps=  779 RMS= 0.73894E-03 Markov E=    -396.6406764     t=    15975.2
Qu       5846 E=     -396.6423534445 steps=  577 RMS= 0.84515E-03 Markov E=    -396.6406764     t=    15977.0
Qu       5847 E=     -396.5339825685 steps=  685 RMS= 0.87723E-03 Markov E=    -396.6423534     t=    15979.3
Qu       5848 E=     -396.5335425902 steps=  701 RMS= 0.95118E-03 Markov E=    -396.5339826     t=    15981.6
Qu       5849 E=     -382.1625453079 steps=  512 RMS= 0.81904E-03 Markov E=    -396.5335426     t=    15983.1
Qu       5850 E=     -396.6423230616 steps=  490 RMS= 0.99534E-03 Markov E=    -396.5335426     t=    15984.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       5851 E=     -396.6422918411 steps=  624 RMS= 0.86809E-03 Markov E=    -396.6423231     t=    15986.5
Qu       5852 E=     -396.6423309916 steps=  681 RMS= 0.76493E-03 Markov E=    -396.6422918     t=    15988.8
Qu       5853 E=     -396.6422983076 steps=  495 RMS= 0.83872E-03 Markov E=    -396.6423310     t=    15990.3
Qu       5854 E=     -384.4350497715 steps=  694 RMS= 0.97519E-03 Markov E=    -396.6422983     t=    15992.5
Qu       5855 E=     -388.1037574438 steps=  740 RMS= 0.78531E-03 Markov E=    -396.6422983     t=    15995.0
Qu       5856 E=     -390.1291576474 steps=  846 RMS= 0.71878E-03 Markov E=    -396.6422983     t=    15998.0
Qu       5857 E=     -382.1629665602 steps=  531 RMS= 0.84123E-03 Markov E=    -396.6422983     t=    15999.5
Qu       5858 E=     -393.7154032288 steps=  645 RMS= 0.84865E-03 Markov E=    -396.6422983     t=    16001.6
Qu       5859 E=     -388.3144607327 steps=  730 RMS= 0.92038E-03 Markov E=    -396.6422983     t=    16004.1
Qu       5860 E=     -396.5338272200 steps=  495 RMS= 0.99718E-03 Markov E=    -396.6422983     t=    16005.6
Qu       5861 E=     -387.0432282237 steps=  966 RMS= 0.98989E-03 Markov E=    -396.5338272     t=    16009.1
Qu       5862 E=     -382.1627905454 steps=  630 RMS= 0.96950E-03 Markov E=    -396.5338272     t=    16011.1
Qu       5863 E=     -396.6422631503 steps=  511 RMS= 0.87464E-03 Markov E=    -396.5338272     t=    16012.6
Qu       5864 E=     -382.7266015636 steps=  552 RMS= 0.91606E-03 Markov E=    -396.6422632     t=    16014.3
Qu       5865 E=     -395.3000486408 steps=  934 RMS= 0.95990E-03 Markov E=    -396.6422632     t=    16017.6
Qu       5866 E=     -383.4358869758 steps=  679 RMS= 0.91746E-03 Markov E=    -396.6422632     t=    16019.8
Qu       5867 E=     -388.1036932266 steps=  809 RMS= 0.67331E-03 Markov E=    -396.6422632     t=    16022.6
Qu       5868 E=     -396.6423100954 steps=  560 RMS= 0.94896E-03 Markov E=    -396.6422632     t=    16024.4
Qu       5869 E=     -393.6582922021 steps=  673 RMS= 0.82996E-03 Markov E=    -396.6423101     t=    16026.6
Qu       5870 E=     -365.8045937016 steps=  660 RMS= 0.90659E-03 Markov E=    -393.6582922     t=    16028.7
Qu       5871 E=     -396.6423388040 steps=  570 RMS= 0.89872E-03 Markov E=    -393.6582922     t=    16030.5
Qu       5872 E=     -395.4594984916 steps= 1202 RMS= 0.63516E-03 Markov E=    -396.6423388     t=    16034.9
Qu       5873 E=     -396.6423513929 steps=  618 RMS= 0.78947E-03 Markov E=    -396.6423388     t=    16036.9
WARNING - Quench    5874  did not converge
Qu       5874 E=   418466.4042707536 steps=10000 RMS= 0.28405     Markov E=    -396.6423514     t=    16079.9
Qu       5875 E=     -390.7204669351 steps=  710 RMS= 0.95925E-03 Markov E=    -396.6423514     t=    16082.3
Qu       5876 E=     -366.1865769323 steps= 1258 RMS= 0.83556E-03 Markov E=    -396.6423514     t=    16086.9
Qu       5877 E=     -396.6423698642 steps=  492 RMS= 0.69381E-03 Markov E=    -396.6423514     t=    16088.4
Qu       5878 E=     -387.8433932994 steps= 1176 RMS= 0.97340E-03 Markov E=    -396.6423699     t=    16092.7
Qu       5879 E=     -386.5643832827 steps=  721 RMS= 0.67321E-03 Markov E=    -396.6423699     t=    16095.1
Qu       5880 E=     -395.4594893795 steps=  646 RMS= 0.90393E-03 Markov E=    -396.6423699     t=    16097.2
Qu       5881 E=     -392.4971075234 steps=  739 RMS= 0.85208E-03 Markov E=    -396.6423699     t=    16099.7
Qu       5882 E=     -376.9833302386 steps=  840 RMS= 0.46252E-03 Markov E=    -396.6423699     t=    16102.6
Qu       5883 E=     -396.6422160631 steps=  385 RMS= 0.97359E-03 Markov E=    -396.6423699     t=    16103.6
Qu       5884 E=     -396.6423704693 steps=  635 RMS= 0.91767E-03 Markov E=    -396.6422161     t=    16105.7
Qu       5885 E=     -372.9487384663 steps= 1262 RMS= 0.53620E-03 Markov E=    -396.6423705     t=    16110.4
Qu       5886 E=     -396.6421726807 steps=  361 RMS= 0.96767E-03 Markov E=    -396.6423705     t=    16111.3
Qu       5887 E=     -396.6423523520 steps=  604 RMS= 0.89246E-03 Markov E=    -396.6421727     t=    16113.2
Qu       5888 E=     -396.6423404963 steps=  476 RMS= 0.86535E-03 Markov E=    -396.6423524     t=    16114.6
Qu       5889 E=     -390.2291536256 steps=  693 RMS= 0.81621E-03 Markov E=    -396.6423405     t=    16116.9
Qu       5890 E=     -378.2881116872 steps=  781 RMS= 0.82835E-03 Markov E=    -396.6423405     t=    16119.5
Qu       5891 E=     -396.6423076914 steps=  493 RMS= 0.89284E-03 Markov E=    -396.6423405     t=    16121.0
Qu       5892 E=     -379.2014493996 steps= 1179 RMS= 0.67423E-03 Markov E=    -396.6423077     t=    16125.3
Qu       5893 E=     -388.7744092506 steps=  893 RMS= 0.77669E-03 Markov E=    -396.6423077     t=    16128.5
Qu       5894 E=     -388.1706045382 steps=  725 RMS= 0.85116E-03 Markov E=    -396.6423077     t=    16131.0
Qu       5895 E=     -378.6314432807 steps=  706 RMS= 0.76960E-03 Markov E=    -396.6423077     t=    16133.4
Qu       5896 E=     -396.6423149324 steps=  438 RMS= 0.94987E-03 Markov E=    -396.6423077     t=    16134.6
Qu       5897 E=     -389.6649090508 steps=  862 RMS= 0.83727E-03 Markov E=    -396.6423149     t=    16137.5
Qu       5898 E=     -381.7363103779 steps=  654 RMS= 0.90405E-03 Markov E=    -396.6423149     t=    16139.6
Qu       5899 E=     -396.6423650527 steps=  558 RMS= 0.97303E-03 Markov E=    -396.6423149     t=    16141.3
Qu       5900 E=     -374.0669457451 steps=  622 RMS= 0.99291E-03 Markov E=    -396.6423651     t=    16143.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       5901 E=     -375.5056610984 steps=  667 RMS= 0.77082E-03 Markov E=    -396.6423651     t=    16145.4
Qu       5902 E=     -396.1832249293 steps=  575 RMS= 0.88447E-03 Markov E=    -396.6423651     t=    16147.2
Qu       5903 E=     -396.1831751395 steps=  372 RMS= 0.75957E-03 Markov E=    -396.1832249     t=    16148.2
Qu       5904 E=     -396.1832395344 steps=  632 RMS= 0.90259E-03 Markov E=    -396.1831751     t=    16150.2
Qu       5905 E=     -393.1936983859 steps=  717 RMS= 0.74107E-03 Markov E=    -396.1832395     t=    16152.6
Qu       5906 E=     -396.1832318890 steps=  704 RMS= 0.90190E-03 Markov E=    -396.1832395     t=    16154.9
Qu       5907 E=     -396.0742822045 steps=  618 RMS= 0.94468E-03 Markov E=    -396.1832319     t=    16156.9
Qu       5908 E=     -394.8672929914 steps=  835 RMS= 0.96707E-03 Markov E=    -396.0742822     t=    16159.9
Qu       5909 E=     -394.2159029163 steps=  780 RMS= 0.92795E-03 Markov E=    -394.8672930     t=    16162.5
Qu       5910 E=     -398.4379363767 steps=  523 RMS= 0.96461E-03 Markov E=    -394.8672930     t=    16164.1
Qu       5911 E=     -392.7354195402 steps=  820 RMS= 0.76868E-03 Markov E=    -398.4379364     t=    16167.0
Qu       5912 E=     -376.5642196243 steps=  925 RMS= 0.83418E-03 Markov E=    -398.4379364     t=    16170.1
Qu       5913 E=     -392.4342236454 steps=  457 RMS= 0.98182E-03 Markov E=    -398.4379364     t=    16171.4
Qu       5914 E=     -377.6076827066 steps=  796 RMS= 0.97969E-03 Markov E=    -398.4379364     t=    16173.8
Qu       5915 E=     -398.4379182048 steps=  442 RMS= 0.98164E-03 Markov E=    -398.4379364     t=    16175.1
Qu       5916 E=     -372.6875087263 steps= 1016 RMS= 0.93454E-03 Markov E=    -398.4379182     t=    16178.6
Qu       5917 E=     -397.2585945653 steps=  560 RMS= 0.98710E-03 Markov E=    -398.4379182     t=    16180.4
Qu       5918 E=     -397.2586244917 steps=  451 RMS= 0.97213E-03 Markov E=    -397.2585946     t=    16181.7
Qu       5919 E=     -378.0475954094 steps=  852 RMS= 0.78969E-03 Markov E=    -397.2586245     t=    16184.5
Qu       5920 E=     -390.1513069587 steps=  668 RMS= 0.87942E-03 Markov E=    -397.2586245     t=    16186.7
Qu       5921 E=     -393.9284775441 steps=  484 RMS= 0.74207E-03 Markov E=    -397.2586245     t=    16188.1
Qu       5922 E=     3313.7703732692 steps=  482 RMS= 0.95176E-03 Markov E=    -397.2586245     t=    16189.5
Qu       5923 E=     -397.2586298427 steps=  498 RMS= 0.99039E-03 Markov E=    -397.2586245     t=    16191.0
Qu       5924 E=     -398.4379307280 steps=  587 RMS= 0.88657E-03 Markov E=    -397.2586298     t=    16192.9
Qu       5925 E=     -390.7451962457 steps=  560 RMS= 0.96420E-03 Markov E=    -398.4379307     t=    16194.5
Qu       5926 E=     -397.8024599791 steps=  798 RMS= 0.81142E-03 Markov E=    -398.4379307     t=    16197.2
Qu       5927 E=     -396.9915870086 steps=  529 RMS= 0.99457E-03 Markov E=    -397.8024600     t=    16198.8
Qu       5928 E=     -398.6045289964 steps=  561 RMS= 0.99342E-03 Markov E=    -397.8024600     t=    16200.6
Qu       5929 E=     -380.4912580195 steps= 1299 RMS= 0.97608E-03 Markov E=    -398.6045290     t=    16205.2
Qu       5930 E=     -382.8392459018 steps=  448 RMS= 0.85639E-03 Markov E=    -398.6045290     t=    16206.4
Qu       5931 E=     1554.5838256664 steps= 1002 RMS= 0.59788E-03 Markov E=    -398.6045290     t=    16210.1
Qu       5932 E=     -393.5158966542 steps=  602 RMS= 0.75073E-03 Markov E=    -398.6045290     t=    16212.0
Qu       5933 E=     -382.7592244442 steps=  763 RMS= 0.85661E-03 Markov E=    -398.6045290     t=    16214.5
Qu       5934 E=     -398.6045149610 steps=  424 RMS= 0.84251E-03 Markov E=    -398.6045290     t=    16215.7
Qu       5935 E=     -394.2917274678 steps=  660 RMS= 0.84717E-03 Markov E=    -398.6045150     t=    16217.9
Qu       5936 E=     -397.8024646727 steps=  737 RMS= 0.92184E-03 Markov E=    -398.6045150     t=    16220.3
Qu       5937 E=     -384.6074169881 steps=  706 RMS= 0.97314E-03 Markov E=    -397.8024647     t=    16222.6
Qu       5938 E=     -396.4858239131 steps=  864 RMS= 0.91081E-03 Markov E=    -397.8024647     t=    16225.7
Qu       5939 E=     -398.6045266427 steps=  431 RMS= 0.73805E-03 Markov E=    -397.8024647     t=    16226.9
Qu       5940 E=     -385.4933336182 steps=  509 RMS= 0.86230E-03 Markov E=    -398.6045266     t=    16228.4
Qu       5941 E=     -398.6045062167 steps=  839 RMS= 0.75121E-03 Markov E=    -398.6045266     t=    16231.2
Qu       5942 E=     -387.7395935180 steps=  703 RMS= 0.80615E-03 Markov E=    -398.6045062     t=    16233.5
Qu       5943 E=     -380.7208057044 steps=  775 RMS= 0.99401E-03 Markov E=    -398.6045062     t=    16236.0
Qu       5944 E=     -393.6500327218 steps=  471 RMS= 0.99566E-03 Markov E=    -398.6045062     t=    16237.4
Qu       5945 E=     -398.6045241828 steps=  432 RMS= 0.90472E-03 Markov E=    -398.6045062     t=    16238.5
Qu       5946 E=     -398.6045321412 steps=  977 RMS= 0.88990E-03 Markov E=    -398.6045242     t=    16242.0
Qu       5947 E=     -398.6045410772 steps=  476 RMS= 0.90338E-03 Markov E=    -398.6045321     t=    16243.4
Qu       5948 E=     -388.9477621833 steps=  804 RMS= 0.96578E-03 Markov E=    -398.6045411     t=    16246.2
Qu       5949 E=     -398.6045186989 steps=  515 RMS= 0.93241E-03 Markov E=    -398.6045411     t=    16247.7
Qu       5950 E=     -398.6045320331 steps=  692 RMS= 0.96545E-03 Markov E=    -398.6045187     t=    16250.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       5951 E=     -393.9777592320 steps=  732 RMS= 0.81824E-03 Markov E=    -398.6045320     t=    16252.6
Qu       5952 E=     -383.8270972046 steps=  836 RMS= 0.81670E-03 Markov E=    -398.6045320     t=    16255.5
Qu       5953 E=     -398.6045449741 steps=  580 RMS= 0.75689E-03 Markov E=    -398.6045320     t=    16257.3
Qu       5954 E=     -398.6045412237 steps=  485 RMS= 0.84603E-03 Markov E=    -398.6045450     t=    16258.7
Qu       5955 E=     -364.9083483883 steps=  800 RMS= 0.70834E-03 Markov E=    -398.6045412     t=    16261.4
Qu       5956 E=     -393.1553086436 steps=  513 RMS= 0.96919E-03 Markov E=    -398.6045412     t=    16262.9
Qu       5957 E=     -398.6045105666 steps=  522 RMS= 0.94605E-03 Markov E=    -398.6045412     t=    16264.4
Qu       5958 E=     -374.5463579227 steps=  670 RMS= 0.83549E-03 Markov E=    -398.6045106     t=    16266.6
Qu       5959 E=     -395.4858475162 steps=  494 RMS= 0.91054E-03 Markov E=    -398.6045106     t=    16268.1
Qu       5960 E=     -384.8191429210 steps=  685 RMS= 0.75764E-03 Markov E=    -395.4858475     t=    16270.2
Qu       5961 E=     -393.9299777714 steps=  478 RMS= 0.91145E-03 Markov E=    -395.4858475     t=    16271.6
Qu       5962 E=     -381.1851624113 steps=  711 RMS= 0.93568E-03 Markov E=    -395.4858475     t=    16273.9
WARNING - Quench    5963  did not converge
Qu       5963 E=   429075.8207272842 steps=10000 RMS= 0.74150E-01 Markov E=    -395.4858475     t=    16317.3
Qu       5964 E=     -397.4470198028 steps= 1212 RMS= 0.82191E-03 Markov E=    -395.4858475     t=    16321.7
Qu       5965 E=     -397.6885720243 steps=  838 RMS= 0.80648E-03 Markov E=    -397.4470198     t=    16324.7
Qu       5966 E=     -389.5468892158 steps= 1103 RMS= 0.70180E-03 Markov E=    -397.6885720     t=    16328.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
Qu       5967 E=   388833.8545325573 steps= 9385 RMS= 0.88823E-03 Markov E=    -397.6885720     t=    16369.5
Qu       5968 E=     -379.9488775914 steps=  679 RMS= 0.94416E-03 Markov E=    -397.6885720     t=    16371.8
Qu       5969 E=     -396.9915972956 steps=  658 RMS= 0.88145E-03 Markov E=    -397.6885720     t=    16374.1
Qu       5970 E=     -376.1014533589 steps=  673 RMS= 0.96714E-03 Markov E=    -397.6885720     t=    16376.2
Qu       5971 E=     -375.1537237139 steps=  733 RMS= 0.77239E-03 Markov E=    -397.6885720     t=    16378.7
WARNING - Quench    5972  did not converge
Qu       5972 E=  2134252.5077410330 steps=10000 RMS=  8.5189     Markov E=    -397.6885720     t=    16422.4
Qu       5973 E=     3278.9278257626 steps=  718 RMS= 0.87384E-03 Markov E=    -397.6885720     t=    16424.8
Qu       5974 E=     -388.5442087301 steps=  672 RMS= 0.94700E-03 Markov E=    -397.6885720     t=    16427.0
Qu       5975 E=     -396.9915918375 steps=  518 RMS= 0.97549E-03 Markov E=    -397.6885720     t=    16428.6
Qu       5976 E=     -382.5139255448 steps=  941 RMS= 0.39272E-03 Markov E=    -396.9915918     t=    16431.9
Qu       5977 E=     -396.9916046182 steps=  536 RMS= 0.81404E-03 Markov E=    -396.9915918     t=    16433.5
Qu       5978 E=     -372.2698030533 steps= 1242 RMS= 0.86523E-03 Markov E=    -396.9916046     t=    16438.0
Qu       5979 E=     -375.7710279276 steps=  684 RMS= 0.91606E-03 Markov E=    -396.9916046     t=    16440.2
Qu       5980 E=     -391.2525181701 steps=  771 RMS= 0.70913E-03 Markov E=    -396.9916046     t=    16442.9
Qu       5981 E=     -393.7152280832 steps=  948 RMS= 0.99785E-03 Markov E=    -396.9916046     t=    16446.4
Qu       5982 E=     -397.6885701985 steps=  960 RMS= 0.73591E-03 Markov E=    -396.9916046     t=    16449.9
Qu       5983 E=     -397.6885675178 steps=  802 RMS= 0.93088E-03 Markov E=    -397.6885702     t=    16452.8
Qu       5984 E=     -397.6885294559 steps= 1057 RMS= 0.59654E-03 Markov E=    -397.6885675     t=    16456.7
Qu       5985 E=     -375.4170778066 steps=  741 RMS= 0.86010E-03 Markov E=    -397.6885295     t=    16459.2
Qu       5986 E=     -397.6885285921 steps=  837 RMS= 0.99269E-03 Markov E=    -397.6885295     t=    16462.1
Qu       5987 E=     -389.0470062798 steps=  557 RMS= 0.94073E-03 Markov E=    -397.6885286     t=    16463.9
Qu       5988 E=     -367.0250819331 steps= 1419 RMS= 0.65346E-03 Markov E=    -397.6885286     t=    16469.2
Qu       5989 E=     -389.4035240043 steps=  775 RMS= 0.81475E-03 Markov E=    -397.6885286     t=    16471.8
Qu       5990 E=     -397.8024505443 steps=  519 RMS= 0.96987E-03 Markov E=    -397.6885286     t=    16473.4
Qu       5991 E=     -380.6905172047 steps=  820 RMS= 0.84119E-03 Markov E=    -397.8024505     t=    16476.1
Qu       5992 E=     -398.6045436670 steps=  600 RMS= 0.77420E-03 Markov E=    -397.8024505     t=    16478.0
Qu       5993 E=     -379.8729405342 steps=  786 RMS= 0.87230E-03 Markov E=    -398.6045437     t=    16480.7
Qu       5994 E=     -395.4858710502 steps=  576 RMS= 0.75039E-03 Markov E=    -398.6045437     t=    16482.5
Qu       5995 E=     -376.7208084177 steps=  968 RMS= 0.66292E-03 Markov E=    -398.6045437     t=    16485.7
Qu       5996 E=     2986.1198014548 steps=  841 RMS= 0.96996E-03 Markov E=    -398.6045437     t=    16488.6
Qu       5997 E=     -398.6045339183 steps=  696 RMS= 0.72018E-03 Markov E=    -398.6045437     t=    16490.9
Qu       5998 E=     -397.8024564852 steps=  773 RMS= 0.90796E-03 Markov E=    -398.6045339     t=    16493.5
Qu       5999 E=     -375.8403089080 steps=  914 RMS= 0.92957E-03 Markov E=    -398.6045339     t=    16496.7
Qu       6000 E=     -392.5968328765 steps=  754 RMS= 0.99932E-03 Markov E=    -398.6045339     t=    16499.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       6001 E=     -398.4996452663 steps=  545 RMS= 0.79535E-03 Markov E=    -398.6045339     t=    16500.9
Qu       6002 E=     -388.0778840382 steps=  602 RMS= 0.92125E-03 Markov E=    -398.4996453     t=    16502.8
Qu       6003 E=     -398.4996599101 steps=  480 RMS= 0.92638E-03 Markov E=    -398.4996453     t=    16504.1
Qu       6004 E=     -398.6045343817 steps=  572 RMS= 0.83107E-03 Markov E=    -398.4996599     t=    16505.9
Qu       6005 E=     -398.6045007802 steps=  434 RMS= 0.93490E-03 Markov E=    -398.6045344     t=    16507.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6006  did not converge
Qu       6006 E=   553576.6977702637 steps= 9189 RMS= 0.16174E-01 Markov E=    -398.6045008     t=    16546.4
Qu       6007 E=     -376.5642260626 steps= 1116 RMS= 0.83727E-03 Markov E=    -398.6045008     t=    16550.4
Qu       6008 E=     -393.6500733591 steps=  510 RMS= 0.86561E-03 Markov E=    -398.6045008     t=    16551.9
Qu       6009 E=     -378.3195262872 steps=  713 RMS= 0.94053E-03 Markov E=    -398.6045008     t=    16554.2
Qu       6010 E=     -383.2657738525 steps=  755 RMS= 0.96108E-03 Markov E=    -398.6045008     t=    16556.7
WARNING - Quench    6011  did not converge
Qu       6011 E=  1035669.7820236650 steps=10000 RMS=  3.3099     Markov E=    -398.6045008     t=    16600.5
Qu       6012 E=     -380.8642939282 steps= 1131 RMS= 0.85595E-03 Markov E=    -398.6045008     t=    16604.6
Qu       6013 E=     -371.3480418621 steps=  897 RMS= 0.97818E-03 Markov E=    -398.6045008     t=    16607.7
Qu       6014 E=     -398.6044441096 steps=  588 RMS= 0.93693E-03 Markov E=    -398.6045008     t=    16609.6
Qu       6015 E=     1572.7429132598 steps=  703 RMS= 0.99625E-03 Markov E=    -398.6044441     t=    16611.9
Qu       6016 E=     -386.6128364105 steps=  709 RMS= 0.79722E-03 Markov E=    -398.6044441     t=    16614.2
Qu       6017 E=     -378.1842307342 steps=  837 RMS= 0.83590E-03 Markov E=    -398.6044441     t=    16616.9
Qu       6018 E=     -398.6045051240 steps=  688 RMS= 0.80094E-03 Markov E=    -398.6044441     t=    16619.2
Qu       6019 E=     -371.9240207217 steps=  977 RMS= 0.85580E-03 Markov E=    -398.6045051     t=    16622.5
Qu       6020 E=     -370.8857760921 steps=  908 RMS= 0.97687E-03 Markov E=    -398.6045051     t=    16625.6
Qu       6021 E=     -382.1775810575 steps=  925 RMS= 0.80486E-03 Markov E=    -398.6045051     t=    16628.9
Qu       6022 E=     -393.5582539632 steps=  707 RMS= 0.99380E-03 Markov E=    -398.6045051     t=    16631.2
Qu       6023 E=     -384.0397502385 steps=  901 RMS= 0.94261E-03 Markov E=    -398.6045051     t=    16634.4
Qu       6024 E=     -388.5525776036 steps=  854 RMS= 0.99768E-03 Markov E=    -398.6045051     t=    16637.3
Qu       6025 E=     -393.9951050980 steps=  684 RMS= 0.81680E-03 Markov E=    -398.6045051     t=    16639.6
Qu       6026 E=     -398.6044997603 steps=  649 RMS= 0.97078E-03 Markov E=    -398.6045051     t=    16641.7
Qu       6027 E=     -393.6500847820 steps=  499 RMS= 0.71407E-03 Markov E=    -398.6044998     t=    16643.2
Qu       6028 E=     -398.6041800644 steps=  956 RMS= 0.91318E-03 Markov E=    -398.6044998     t=    16646.6
Qu       6029 E=     -398.6045319196 steps=  593 RMS= 0.72468E-03 Markov E=    -398.6041801     t=    16648.4
Qu       6030 E=     -398.6045403269 steps=  582 RMS= 0.72578E-03 Markov E=    -398.6045319     t=    16650.3
Qu       6031 E=     -370.2249073559 steps=  691 RMS= 0.92574E-03 Markov E=    -398.6045403     t=    16652.5
WARNING - Quench    6032  did not converge
Qu       6032 E=   991603.4665036683 steps=10000 RMS= 0.37512     Markov E=    -398.6045403     t=    16696.2
Qu       6033 E=     -398.6045078384 steps=  442 RMS= 0.73263E-03 Markov E=    -398.6045403     t=    16697.4
Qu       6034 E=     -383.1261476186 steps=  816 RMS= 0.77262E-03 Markov E=    -398.6045078     t=    16700.1
Qu       6035 E=     -398.4996459695 steps=  482 RMS= 0.84554E-03 Markov E=    -398.6045078     t=    16701.4
Qu       6036 E=     -375.9183070542 steps= 1338 RMS= 0.75859E-03 Markov E=    -398.4996460     t=    16706.3
Qu       6037 E=     -388.0779374574 steps=  659 RMS= 0.67470E-03 Markov E=    -398.4996460     t=    16708.4
Qu       6038 E=     3300.5154043455 steps=  710 RMS= 0.97647E-03 Markov E=    -398.4996460     t=    16710.7
Qu       6039 E=     -387.9169707620 steps=  829 RMS= 0.96586E-03 Markov E=    -398.4996460     t=    16713.6
Qu       6040 E=     -389.4035282031 steps=  608 RMS= 0.88617E-03 Markov E=    -398.4996460     t=    16715.5
Qu       6041 E=     -389.4035019725 steps=  472 RMS= 0.86276E-03 Markov E=    -389.4035282     t=    16716.9
Qu       6042 E=     -388.5494343152 steps=  677 RMS= 0.92445E-03 Markov E=    -389.4035020     t=    16719.2
Qu       6043 E=     -385.9418106418 steps=  422 RMS= 0.80367E-03 Markov E=    -389.4035020     t=    16720.3
Qu       6044 E=     -380.9602354539 steps= 1598 RMS= 0.53427E-03 Markov E=    -389.4035020     t=    16726.4
Qu       6045 E=     -377.4767897658 steps=  784 RMS= 0.97226E-03 Markov E=    -389.4035020     t=    16729.1
WARNING - Quench    6046  did not converge
Qu       6046 E=  1032808.1333076240 steps=10000 RMS= 0.37063     Markov E=    -389.4035020     t=    16773.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6047  did not converge
Qu       6047 E=   403110.3722593146 steps= 9808 RMS= 0.35810E-02 Markov E=    -389.4035020     t=    16817.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6048  did not converge
Qu       6048 E=   388129.3003664394 steps= 8567 RMS= 0.36519E-02 Markov E=    -389.4035020     t=    16854.0
Qu       6049 E=     -378.2333177971 steps=  766 RMS= 0.88135E-03 Markov E=    -389.4035020     t=    16856.5
Qu       6050 E=     -387.2866857274 steps=  834 RMS= 0.56104E-03 Markov E=    -389.4035020     t=    16859.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       6051 E=     -394.0432195061 steps=  729 RMS= 0.94561E-03 Markov E=    -389.4035020     t=    16862.0
Qu       6052 E=     -389.9115109905 steps=  637 RMS= 0.87567E-03 Markov E=    -394.0432195     t=    16864.0
Qu       6053 E=     -378.0266369970 steps=  696 RMS= 0.94542E-03 Markov E=    -394.0432195     t=    16866.4
Qu       6054 E=     -397.6885620088 steps=  726 RMS= 0.94588E-03 Markov E=    -394.0432195     t=    16868.9
Qu       6055 E=     -397.6885444691 steps=  451 RMS= 0.92612E-03 Markov E=    -397.6885620     t=    16870.2
Qu       6056 E=     -390.4624050453 steps=  488 RMS= 0.62803E-03 Markov E=    -397.6885445     t=    16871.6
Qu       6057 E=     -394.5132825485 steps=  476 RMS= 0.91416E-03 Markov E=    -397.6885445     t=    16873.0
Qu       6058 E=     -397.8024386859 steps=  519 RMS= 0.99747E-03 Markov E=    -397.6885445     t=    16874.6
Qu       6059 E=     -396.3202290637 steps=  505 RMS= 0.88839E-03 Markov E=    -397.8024387     t=    16876.1
Qu       6060 E=     -397.6885466168 steps=  473 RMS= 0.67329E-03 Markov E=    -397.8024387     t=    16877.4
Qu       6061 E=     -397.6885570456 steps=  533 RMS= 0.96709E-03 Markov E=    -397.6885466     t=    16879.1
Qu       6062 E=     -394.1770923229 steps=  448 RMS= 0.81950E-03 Markov E=    -397.6885570     t=    16880.3
Qu       6063 E=     -390.7956951228 steps=  497 RMS= 0.93923E-03 Markov E=    -397.6885570     t=    16881.8
Qu       6064 E=     -382.1522625522 steps=  738 RMS= 0.76910E-03 Markov E=    -397.6885570     t=    16884.2
Qu       6065 E=     -397.9489273869 steps=  888 RMS= 0.95350E-03 Markov E=    -397.6885570     t=    16887.4
Qu       6066 E=     -392.7127118242 steps=  674 RMS= 0.81734E-03 Markov E=    -397.9489274     t=    16889.6
Qu       6067 E=     -384.8474954035 steps=  727 RMS= 0.95478E-03 Markov E=    -397.9489274     t=    16891.9
Qu       6068 E=     -397.9488970286 steps=  554 RMS= 0.86397E-03 Markov E=    -397.9489274     t=    16893.7
Qu       6069 E=     -388.1585159345 steps=  690 RMS= 0.95191E-03 Markov E=    -397.9488970     t=    16896.0
Qu       6070 E=     -397.9488038294 steps=  466 RMS= 0.85554E-03 Markov E=    -397.9488970     t=    16897.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6071  did not converge
Qu       6071 E=   389267.0021631499 steps= 7224 RMS= 0.32986E-02 Markov E=    -397.9488038     t=    16929.7
Qu       6072 E=     -397.5945980353 steps=  576 RMS= 0.83254E-03 Markov E=    -397.9488038     t=    16931.5
Qu       6073 E=     -396.2040417477 steps=  631 RMS= 0.96785E-03 Markov E=    -397.5945980     t=    16933.6
Qu       6074 E=     -397.5944969978 steps=  683 RMS= 0.99123E-03 Markov E=    -396.2040417     t=    16935.9
Qu       6075 E=     -384.9517711631 steps=  818 RMS= 0.98212E-03 Markov E=    -397.5944970     t=    16938.8
Qu       6076 E=     -381.0667716437 steps=  970 RMS= 0.79776E-03 Markov E=    -397.5944970     t=    16942.2
Qu       6077 E=     -398.7647702266 steps=  707 RMS= 0.99284E-03 Markov E=    -397.5944970     t=    16944.6
Qu       6078 E=     -366.7319104380 steps=  830 RMS= 0.96113E-03 Markov E=    -398.7647702     t=    16947.4
Qu       6079 E=     -398.6757549456 steps=  616 RMS= 0.88401E-03 Markov E=    -398.7647702     t=    16949.3
Qu       6080 E=     -398.6757747205 steps=  440 RMS= 0.77113E-03 Markov E=    -398.6757549     t=    16950.5
Qu       6081 E=     -395.0586502985 steps=  552 RMS= 0.91532E-03 Markov E=    -398.6757747     t=    16952.2
Qu       6082 E=     -386.6750867429 steps=  576 RMS= 0.80023E-03 Markov E=    -398.6757747     t=    16954.0
Qu       6083 E=     -395.5279523956 steps=  585 RMS= 0.82940E-03 Markov E=    -398.6757747     t=    16955.9
Qu       6084 E=     -398.6757852594 steps=  495 RMS= 0.98045E-03 Markov E=    -398.6757747     t=    16957.3
Qu       6085 E=     -390.6059228838 steps=  605 RMS= 0.83240E-03 Markov E=    -398.6757853     t=    16959.2
Qu       6086 E=     -379.4013019606 steps=  978 RMS= 0.83783E-03 Markov E=    -398.6757853     t=    16962.7
Qu       6087 E=     -365.1235760656 steps=  689 RMS= 0.97863E-03 Markov E=    -398.6757853     t=    16964.9
Qu       6088 E=     -398.7648140470 steps=  671 RMS= 0.93741E-03 Markov E=    -398.6757853     t=    16967.1
Qu       6089 E=     -398.7647808047 steps=  396 RMS= 0.98978E-03 Markov E=    -398.7648140     t=    16968.1
Qu       6090 E=     -398.7648104074 steps=  445 RMS= 0.97665E-03 Markov E=    -398.7647808     t=    16969.4
Qu       6091 E=     -398.7648181881 steps=  528 RMS= 0.99272E-03 Markov E=    -398.7648104     t=    16971.0
Qu       6092 E=     -395.1059536801 steps=  636 RMS= 0.85487E-03 Markov E=    -398.7648182     t=    16973.1
Qu       6093 E=     -402.8996578097 steps=  500 RMS= 0.94390E-03 Markov E=    -398.7648182     t=    16974.5
Qu       6094 E=     -402.8996566652 steps=  546 RMS= 0.96568E-03 Markov E=    -402.8996578     t=    16976.2
Qu       6095 E=     -402.8996732728 steps=  479 RMS= 0.97915E-03 Markov E=    -402.8996567     t=    16977.6
Qu       6096 E=     -387.1417072731 steps=  897 RMS= 0.56290E-03 Markov E=    -402.8996733     t=    16980.6
Qu       6097 E=     -383.9001428904 steps=  871 RMS= 0.87496E-03 Markov E=    -402.8996733     t=    16983.7
Qu       6098 E=     -402.8996675817 steps=  608 RMS= 0.70670E-03 Markov E=    -402.8996733     t=    16985.6
Qu       6099 E=     -402.8996587551 steps=  695 RMS= 0.84443E-03 Markov E=    -402.8996676     t=    16987.9
Qu       6100 E=     -402.8996729200 steps=  826 RMS= 0.97213E-03 Markov E=    -402.8996588     t=    16990.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       6101 E=     -399.6169586868 steps=  656 RMS= 0.93626E-03 Markov E=    -402.8996729     t=    16993.0
Qu       6102 E=     -402.8996757740 steps=  495 RMS= 0.76338E-03 Markov E=    -402.8996729     t=    16994.5
Qu       6103 E=     -402.8996665891 steps=  672 RMS= 0.96705E-03 Markov E=    -402.8996758     t=    16996.7
Qu       6104 E=     -390.3407666306 steps=  876 RMS= 0.96777E-03 Markov E=    -402.8996666     t=    16999.6
Qu       6105 E=     -378.3426850724 steps=  671 RMS= 0.93705E-03 Markov E=    -402.8996666     t=    17001.8
Qu       6106 E=     -384.9729066470 steps=  780 RMS= 0.94893E-03 Markov E=    -402.8996666     t=    17004.3
Qu       6107 E=     -397.9450414872 steps=  442 RMS= 0.83791E-03 Markov E=    -402.8996666     t=    17005.5
Qu       6108 E=     -370.2662016291 steps=  685 RMS= 0.97973E-03 Markov E=    -402.8996666     t=    17007.7
Qu       6109 E=     2973.0386133740 steps=  935 RMS= 0.88682E-03 Markov E=    -402.8996666     t=    17011.1
Qu       6110 E=     -399.8340328526 steps=  632 RMS= 0.67762E-03 Markov E=    -402.8996666     t=    17013.2
Qu       6111 E=     -402.8094889929 steps=  517 RMS= 0.73140E-03 Markov E=    -402.8996666     t=    17014.7
Qu       6112 E=     -382.8004010130 steps=  748 RMS= 0.83539E-03 Markov E=    -402.8094890     t=    17017.1
Qu       6113 E=     -402.8094879130 steps=  453 RMS= 0.95996E-03 Markov E=    -402.8094890     t=    17018.4
Qu       6114 E=     -394.5288383135 steps=  760 RMS= 0.99764E-03 Markov E=    -402.8094879     t=    17020.9
Qu       6115 E=     -402.4924479865 steps=  626 RMS= 0.91060E-03 Markov E=    -402.8094879     t=    17022.9
Qu       6116 E=     -390.1569773893 steps=  663 RMS= 0.99557E-03 Markov E=    -402.4924480     t=    17025.1
WARNING - Quench    6117  did not converge
Qu       6117 E=  1011369.3853568630 steps=10000 RMS=  13.073     Markov E=    -402.4924480     t=    17068.7
Qu       6118 E=     -402.8094639198 steps=  721 RMS= 0.89060E-03 Markov E=    -402.4924480     t=    17071.1
Qu       6119 E=     -395.4316040682 steps=  724 RMS= 0.67432E-03 Markov E=    -402.8094639     t=    17073.6
Qu       6120 E=     -402.8094738644 steps=  486 RMS= 0.75900E-03 Markov E=    -402.8094639     t=    17075.0
Qu       6121 E=     -393.4395456476 steps=  783 RMS= 0.81964E-03 Markov E=    -402.8094739     t=    17077.7
Qu       6122 E=     -402.4924337238 steps= 1046 RMS= 0.99467E-03 Markov E=    -402.8094739     t=    17081.4
Qu       6123 E=     -373.9227380068 steps=  897 RMS= 0.65343E-03 Markov E=    -402.4924337     t=    17084.5
Qu       6124 E=     -402.4924356379 steps=  494 RMS= 0.75770E-03 Markov E=    -402.4924337     t=    17086.0
Qu       6125 E=     -389.5495408268 steps=  908 RMS= 0.95450E-03 Markov E=    -402.4924356     t=    17089.1
Qu       6126 E=     -374.3248188811 steps=  925 RMS= 0.73522E-03 Markov E=    -402.4924356     t=    17092.4
Qu       6127 E=     -402.8094810043 steps=  475 RMS= 0.91656E-03 Markov E=    -402.4924356     t=    17093.8
Qu       6128 E=     -384.2332348003 steps=  690 RMS= 0.86942E-03 Markov E=    -402.8094810     t=    17096.0
Qu       6129 E=     -401.3594240188 steps= 1083 RMS= 0.87313E-03 Markov E=    -402.8094810     t=    17099.9
Qu       6130 E=     -389.5733710783 steps=  776 RMS= 0.96247E-03 Markov E=    -402.8094810     t=    17102.5
Qu       6131 E=     -402.8996786448 steps=  544 RMS= 0.90162E-03 Markov E=    -402.8094810     t=    17104.2
Qu       6132 E=     -393.5403525287 steps=  866 RMS= 0.86345E-03 Markov E=    -402.8996786     t=    17107.2
Qu       6133 E=     -390.8936700510 steps=  597 RMS= 0.83868E-03 Markov E=    -402.8996786     t=    17109.0
Qu       6134 E=     -402.8094303572 steps=  792 RMS= 0.81847E-03 Markov E=    -402.8996786     t=    17111.7
Qu       6135 E=     -402.8996162397 steps=  589 RMS= 0.89012E-03 Markov E=    -402.8094304     t=    17113.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6136  did not converge
Qu       6136 E=   429071.3458791374 steps= 9281 RMS= 0.28811E-02 Markov E=    -402.8996162     t=    17152.6
Qu       6137 E=     -385.1958418623 steps=  912 RMS= 0.59652E-03 Markov E=    -402.8996162     t=    17155.9
Qu       6138 E=     -399.7623314717 steps=  773 RMS= 0.79504E-03 Markov E=    -402.8996162     t=    17158.6
Qu       6139 E=     -398.7350711403 steps=  829 RMS= 0.78317E-03 Markov E=    -399.7623315     t=    17161.5
Qu       6140 E=     -394.3336376846 steps=  697 RMS= 0.67996E-03 Markov E=    -399.7623315     t=    17163.8
Qu       6141 E=     -397.9450471866 steps=  383 RMS= 0.91323E-03 Markov E=    -399.7623315     t=    17164.8
Qu       6142 E=     -402.8094809838 steps=  689 RMS= 0.84124E-03 Markov E=    -399.7623315     t=    17167.1
Qu       6143 E=     -400.1460954933 steps=  547 RMS= 0.98105E-03 Markov E=    -402.8094810     t=    17168.7
Qu       6144 E=     -387.8807734487 steps=  860 RMS= 0.65049E-03 Markov E=    -402.8094810     t=    17171.7
Qu       6145 E=     -394.5405262052 steps=  625 RMS= 0.93619E-03 Markov E=    -402.8094810     t=    17173.6
Qu       6146 E=     -392.0167821975 steps=  748 RMS= 0.78906E-03 Markov E=    -402.8094810     t=    17176.1
Qu       6147 E=     -392.6884975494 steps=  680 RMS= 0.68176E-03 Markov E=    -402.8094810     t=    17178.3
Qu       6148 E=     -402.8996726080 steps=  768 RMS= 0.93609E-03 Markov E=    -402.8094810     t=    17180.9
Qu       6149 E=     -402.8995970684 steps=  657 RMS= 0.85667E-03 Markov E=    -402.8996726     t=    17183.0
Qu       6150 E=     -402.8996700565 steps=  643 RMS= 0.74750E-03 Markov E=    -402.8995971     t=    17185.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       6151 E=     -383.2932696487 steps=  779 RMS= 0.85783E-03 Markov E=    -402.8996701     t=    17187.7
Qu       6152 E=     -393.6892623761 steps=  720 RMS= 0.73865E-03 Markov E=    -402.8996701     t=    17190.1
Qu       6153 E=     -401.9592677991 steps=  956 RMS= 0.57224E-03 Markov E=    -402.8996701     t=    17193.6
Qu       6154 E=     -400.5575509713 steps=  395 RMS= 0.95499E-03 Markov E=    -402.8996701     t=    17194.6
Qu       6155 E=     -396.4929510019 steps=  855 RMS= 0.85452E-03 Markov E=    -400.5575510     t=    17197.5
Qu       6156 E=     -402.8996736419 steps=  469 RMS= 0.93596E-03 Markov E=    -400.5575510     t=    17198.9
Qu       6157 E=     -396.8811490288 steps=  721 RMS= 0.80285E-03 Markov E=    -402.8996736     t=    17201.3
Qu       6158 E=     -402.8996355645 steps=  451 RMS= 0.99460E-03 Markov E=    -402.8996736     t=    17202.5
Qu       6159 E=     -387.9366900535 steps= 1361 RMS= 0.96740E-03 Markov E=    -402.8996356     t=    17207.4
Qu       6160 E=     -402.8996536862 steps=  527 RMS= 0.82181E-03 Markov E=    -402.8996356     t=    17209.0
Qu       6161 E=     -380.1527415109 steps= 1066 RMS= 0.98271E-03 Markov E=    -402.8996537     t=    17212.9
Qu       6162 E=     -402.8094928969 steps=  867 RMS= 0.49852E-03 Markov E=    -402.8996537     t=    17215.9
Qu       6163 E=     -392.8141072030 steps= 1191 RMS= 0.92896E-03 Markov E=    -402.8996537     t=    17220.3
Qu       6164 E=     -402.8995873581 steps=  656 RMS= 0.85623E-03 Markov E=    -402.8996537     t=    17222.5
Qu       6165 E=     -369.2601441607 steps=  899 RMS= 0.81915E-03 Markov E=    -402.8995874     t=    17225.6
Qu       6166 E=     -396.8811779254 steps=  678 RMS= 0.93067E-03 Markov E=    -402.8995874     t=    17227.9
Qu       6167 E=     -397.5291450808 steps=  497 RMS= 0.76940E-03 Markov E=    -402.8995874     t=    17229.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6168  did not converge
Qu       6168 E=   558029.2008134295 steps= 7254 RMS= 0.28479E-02 Markov E=    -402.8995874     t=    17260.5
Qu       6169 E=     -379.7250708125 steps=  880 RMS= 0.74662E-03 Markov E=    -402.8995874     t=    17263.5
Qu       6170 E=     -371.5841477024 steps= 1065 RMS= 0.99668E-03 Markov E=    -402.8995874     t=    17267.4
Qu       6171 E=     -386.9111312725 steps= 1107 RMS= 0.96055E-03 Markov E=    -402.8995874     t=    17271.3
Qu       6172 E=     -402.8995529635 steps=  439 RMS= 0.99079E-03 Markov E=    -402.8995874     t=    17272.5
Qu       6173 E=     -389.6256424130 steps=  814 RMS= 0.84476E-03 Markov E=    -402.8995530     t=    17275.3
Qu       6174 E=     -381.7433558035 steps=  928 RMS= 0.93356E-03 Markov E=    -402.8995530     t=    17278.3
Qu       6175 E=     -383.5711534576 steps=  784 RMS= 0.66940E-03 Markov E=    -402.8995530     t=    17280.9
Qu       6176 E=     1567.7043803888 steps= 1079 RMS= 0.94791E-03 Markov E=    -402.8995530     t=    17284.5
Qu       6177 E=     -402.8996737406 steps=  508 RMS= 0.97385E-03 Markov E=    -402.8995530     t=    17286.0
Qu       6178 E=     -400.1460928836 steps=  573 RMS= 0.92696E-03 Markov E=    -402.8996737     t=    17287.8
Qu       6179 E=     -395.0133454228 steps=  646 RMS= 0.95916E-03 Markov E=    -402.8996737     t=    17289.9
Qu       6180 E=     -398.7568896553 steps=  747 RMS= 0.87736E-03 Markov E=    -402.8996737     t=    17292.5
Qu       6181 E=     -384.3550373219 steps=  677 RMS= 0.96018E-03 Markov E=    -402.8996737     t=    17294.5
Qu       6182 E=     -401.4267005861 steps=  746 RMS= 0.75090E-03 Markov E=    -402.8996737     t=    17297.1
Qu       6183 E=     -402.8996592002 steps=  772 RMS= 0.98034E-03 Markov E=    -402.8996737     t=    17299.8
Qu       6184 E=     -392.3407264246 steps=  569 RMS= 0.97772E-03 Markov E=    -402.8996592     t=    17301.5
Qu       6185 E=     -402.8094582013 steps=  472 RMS= 0.97763E-03 Markov E=    -402.8996592     t=    17302.9
Qu       6186 E=     -402.0853674052 steps=  866 RMS= 0.94210E-03 Markov E=    -402.8094582     t=    17305.9
Qu       6187 E=     -401.9534748368 steps=  562 RMS= 0.75287E-03 Markov E=    -402.8094582     t=    17307.7
Qu       6188 E=     -402.6955454156 steps=  619 RMS= 0.86557E-03 Markov E=    -401.9534748     t=    17309.7
Qu       6189 E=     -402.6955241050 steps=  637 RMS= 0.98652E-03 Markov E=    -402.6955454     t=    17311.8
WARNING - Quench    6190  did not converge
Qu       6190 E=  1064501.0752481840 steps=10000 RMS= 0.54379     Markov E=    -402.6955241     t=    17355.7
Qu       6191 E=     -381.7266975740 steps=  862 RMS= 0.99903E-03 Markov E=    -402.6955241     t=    17358.7
Qu       6192 E=     -396.3554783251 steps=  531 RMS= 0.96580E-03 Markov E=    -402.6955241     t=    17360.4
Qu       6193 E=     -396.4827344131 steps=  845 RMS= 0.75133E-03 Markov E=    -402.6955241     t=    17363.4
Qu       6194 E=     -402.6954097732 steps=  795 RMS= 0.95702E-03 Markov E=    -402.6955241     t=    17366.2
Qu       6195 E=     -402.6955490111 steps=  517 RMS= 0.82839E-03 Markov E=    -402.6954098     t=    17367.8
Qu       6196 E=     -392.7576601231 steps=  695 RMS= 0.99742E-03 Markov E=    -402.6955490     t=    17370.1
WARNING - Quench    6197  did not converge
Qu       6197 E=   388120.6546086990 steps=10000 RMS= 0.43866E-01 Markov E=    -402.6955490     t=    17413.8
Qu       6198 E=     -384.8966163821 steps=  837 RMS= 0.91833E-03 Markov E=    -402.6955490     t=    17416.8
Qu       6199 E=     -386.0068287735 steps=  879 RMS= 0.74846E-03 Markov E=    -402.6955490     t=    17419.8
Qu       6200 E=     -399.0440723632 steps=  625 RMS= 0.98011E-03 Markov E=    -402.6955490     t=    17421.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       6201 E=     -383.4285933804 steps=  660 RMS= 0.98194E-03 Markov E=    -402.6955490     t=    17424.0
Qu       6202 E=     -402.6955366124 steps=  506 RMS= 0.98674E-03 Markov E=    -402.6955490     t=    17425.5
Qu       6203 E=     -396.8455678181 steps=  731 RMS= 0.97243E-03 Markov E=    -402.6955366     t=    17428.0
Qu       6204 E=     -379.6308847787 steps=  747 RMS= 0.98490E-03 Markov E=    -402.6955366     t=    17430.4
Qu       6205 E=     -376.0305540795 steps= 1127 RMS= 0.96271E-03 Markov E=    -402.6955366     t=    17434.4
Qu       6206 E=     -395.7467613266 steps=  508 RMS= 0.98573E-03 Markov E=    -402.6955366     t=    17436.0
Qu       6207 E=     -398.7349285789 steps=  486 RMS= 0.96469E-03 Markov E=    -402.6955366     t=    17437.4
Qu       6208 E=     -401.8025621067 steps=  827 RMS= 0.97448E-03 Markov E=    -402.6955366     t=    17440.4
Qu       6209 E=     -394.5224567391 steps=  738 RMS= 0.83793E-03 Markov E=    -402.6955366     t=    17442.9
Qu       6210 E=     -399.3159253434 steps=  825 RMS= 0.51311E-03 Markov E=    -402.6955366     t=    17445.8
Qu       6211 E=     -399.0613555701 steps=  556 RMS= 0.76232E-03 Markov E=    -402.6955366     t=    17447.5
Qu       6212 E=     -402.6955497655 steps=  493 RMS= 0.89458E-03 Markov E=    -402.6955366     t=    17449.0
Qu       6213 E=     -402.6955471044 steps=  457 RMS= 0.91993E-03 Markov E=    -402.6955498     t=    17450.3
Qu       6214 E=     -384.8501574272 steps=  860 RMS= 0.88250E-03 Markov E=    -402.6955471     t=    17453.3
Qu       6215 E=     -389.3327342600 steps=  828 RMS= 0.52147E-03 Markov E=    -402.6955471     t=    17456.2
Qu       6216 E=     -399.3933053424 steps=  699 RMS= 0.92129E-03 Markov E=    -402.6955471     t=    17458.6
Qu       6217 E=     -397.5891469709 steps=  682 RMS= 0.99573E-03 Markov E=    -402.6955471     t=    17460.9
WARNING - Quench    6218  did not converge
Qu       6218 E=   996075.2733270926 steps=10000 RMS=  1.7334     Markov E=    -402.6955471     t=    17505.1
Qu       6219 E=     -402.6955236027 steps=  623 RMS= 0.78433E-03 Markov E=    -402.6955471     t=    17507.1
Qu       6220 E=     -392.2651686658 steps=  964 RMS= 0.48008E-03 Markov E=    -402.6955236     t=    17510.7
Qu       6221 E=     -402.6955424449 steps=  452 RMS= 0.73597E-03 Markov E=    -402.6955236     t=    17512.0
Qu       6222 E=     -396.4592481477 steps=  749 RMS= 0.99299E-03 Markov E=    -402.6955424     t=    17514.5
Qu       6223 E=     -402.6955133674 steps=  473 RMS= 0.84742E-03 Markov E=    -402.6955424     t=    17515.9
WARNING - Quench    6224  did not converge
Qu       6224 E=   431525.8678837754 steps=10000 RMS=  1.7364     Markov E=    -402.6955134     t=    17559.8
Qu       6225 E=     -399.0613111902 steps=  688 RMS= 0.83634E-03 Markov E=    -402.6955134     t=    17562.1
Qu       6226 E=     -402.6955407054 steps=  642 RMS= 0.92200E-03 Markov E=    -402.6955134     t=    17564.2
Qu       6227 E=     -402.6955465905 steps=  598 RMS= 0.67728E-03 Markov E=    -402.6955407     t=    17566.1
Qu       6228 E=     -402.6955295110 steps=  418 RMS= 0.79281E-03 Markov E=    -402.6955466     t=    17567.3
Qu       6229 E=     -401.5268048317 steps=  639 RMS= 0.97659E-03 Markov E=    -402.6955295     t=    17569.4
Qu       6230 E=     -402.6955472935 steps=  601 RMS= 0.79249E-03 Markov E=    -402.6955295     t=    17571.4
Qu       6231 E=     -383.3107815723 steps=  612 RMS= 0.96978E-03 Markov E=    -402.6955473     t=    17573.2
Qu       6232 E=     -379.0734538416 steps=  763 RMS= 0.98712E-03 Markov E=    -402.6955473     t=    17575.8
Qu       6233 E=     -399.2583762606 steps=  583 RMS= 0.82216E-03 Markov E=    -402.6955473     t=    17577.6
Qu       6234 E=     -396.4827746719 steps=  643 RMS= 0.94925E-03 Markov E=    -402.6955473     t=    17579.7
Qu       6235 E=     -403.7220622398 steps=  796 RMS= 0.93087E-03 Markov E=    -402.6955473     t=    17582.6
Qu       6236 E=     -402.5344097546 steps=  434 RMS= 0.98338E-03 Markov E=    -403.7220622     t=    17583.8
Qu       6237 E=     -402.5344111136 steps=  460 RMS= 0.96935E-03 Markov E=    -402.5344098     t=    17585.1
Qu       6238 E=     -400.5375665051 steps=  712 RMS= 0.95736E-03 Markov E=    -402.5344111     t=    17587.5
Qu       6239 E=     -402.5107794097 steps=  463 RMS= 0.92757E-03 Markov E=    -402.5344111     t=    17588.9
Qu       6240 E=     -385.3141244984 steps=  687 RMS= 0.71527E-03 Markov E=    -402.5107794     t=    17591.2
Qu       6241 E=     -395.8181011359 steps=  961 RMS= 0.38439E-03 Markov E=    -402.5107794     t=    17594.6
Qu       6242 E=     -378.4649255304 steps=  673 RMS= 0.93222E-03 Markov E=    -402.5107794     t=    17596.8
Qu       6243 E=     -397.3562938194 steps=  615 RMS= 0.78896E-03 Markov E=    -402.5107794     t=    17598.8
Qu       6244 E=     -399.1323343665 steps=  847 RMS= 0.92827E-03 Markov E=    -402.5107794     t=    17601.9
Qu       6245 E=     -381.0537898490 steps=  550 RMS= 0.93652E-03 Markov E=    -402.5107794     t=    17603.6
Qu       6246 E=     -402.5107803573 steps=  820 RMS= 0.67466E-03 Markov E=    -402.5107794     t=    17606.5
Qu       6247 E=     -402.5344101001 steps=  644 RMS= 0.83843E-03 Markov E=    -402.5107804     t=    17608.8
Qu       6248 E=     -402.5343668630 steps=  341 RMS= 0.89937E-03 Markov E=    -402.5344101     t=    17609.7
Qu       6249 E=     -384.6232230523 steps=  618 RMS= 0.91195E-03 Markov E=    -402.5343669     t=    17611.7
Qu       6250 E=     -397.9363153213 steps=  717 RMS= 0.87639E-03 Markov E=    -402.5343669     t=    17614.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       6251 E=     -370.0519959571 steps=  817 RMS= 0.40845E-03 Markov E=    -402.5343669     t=    17617.0
Qu       6252 E=     -401.4608497287 steps=  490 RMS= 0.99423E-03 Markov E=    -402.5343669     t=    17618.5
Qu       6253 E=     -385.8413824174 steps=  666 RMS= 0.90265E-03 Markov E=    -401.4608497     t=    17620.6
Qu       6254 E=     -399.3806234967 steps=  733 RMS= 0.76334E-03 Markov E=    -401.4608497     t=    17623.2
Qu       6255 E=     -387.2871261807 steps=  665 RMS= 0.83928E-03 Markov E=    -401.4608497     t=    17625.4
Qu       6256 E=     -391.4902659992 steps=  812 RMS= 0.88274E-03 Markov E=    -401.4608497     t=    17628.2
Qu       6257 E=     -395.1637026831 steps=  419 RMS= 0.94355E-03 Markov E=    -401.4608497     t=    17629.4
Qu       6258 E=     -393.7527658929 steps=  748 RMS= 0.73937E-03 Markov E=    -395.1637027     t=    17632.0
Qu       6259 E=     -393.7527419043 steps=  476 RMS= 0.92262E-03 Markov E=    -393.7527659     t=    17633.5
Qu       6260 E=     -392.2174004530 steps=  396 RMS= 0.91188E-03 Markov E=    -393.7527419     t=    17634.5
Qu       6261 E=     -399.3707738000 steps=  696 RMS= 0.65567E-03 Markov E=    -392.2174005     t=    17636.9
Qu       6262 E=     -399.3707666366 steps=  358 RMS= 0.95536E-03 Markov E=    -399.3707738     t=    17637.9
Qu       6263 E=     -401.6509632169 steps=  568 RMS= 0.98788E-03 Markov E=    -399.3707666     t=    17639.7
Qu       6264 E=     -382.4617560881 steps=  786 RMS= 0.99651E-03 Markov E=    -401.6509632     t=    17642.3
Qu       6265 E=     -401.2646268396 steps=  693 RMS= 0.93419E-03 Markov E=    -401.6509632     t=    17644.7
Qu       6266 E=     -397.7592285275 steps=  677 RMS= 0.69280E-03 Markov E=    -401.6509632     t=    17647.1
Qu       6267 E=     -391.7303941178 steps=  652 RMS= 0.93382E-03 Markov E=    -401.6509632     t=    17649.2
Qu       6268 E=     -397.0475135754 steps=  472 RMS= 0.82158E-03 Markov E=    -401.6509632     t=    17650.6
Qu       6269 E=     -392.4931263031 steps=  538 RMS= 0.93495E-03 Markov E=    -401.6509632     t=    17652.3
Qu       6270 E=     -402.9032478228 steps=  465 RMS= 0.84593E-03 Markov E=    -401.6509632     t=    17653.6
Qu       6271 E=     -400.8532724062 steps=  464 RMS= 0.90608E-03 Markov E=    -402.9032478     t=    17655.0
Qu       6272 E=     -404.8534582766 steps=  533 RMS= 0.97296E-03 Markov E=    -402.9032478     t=    17656.6
Qu       6273 E=     -397.8326258258 steps=  526 RMS= 0.97507E-03 Markov E=    -404.8534583     t=    17658.3
Qu       6274 E=     -404.8534147343 steps=  414 RMS= 0.93651E-03 Markov E=    -404.8534583     t=    17659.4
Qu       6275 E=     -394.5774258756 steps=  406 RMS= 0.95361E-03 Markov E=    -404.8534147     t=    17660.5
Qu       6276 E=     -404.8534600132 steps=  446 RMS= 0.94876E-03 Markov E=    -404.8534147     t=    17661.8
Qu       6277 E=     -388.5260035397 steps=  811 RMS= 0.78385E-03 Markov E=    -404.8534600     t=    17664.6
Qu       6278 E=     -399.7298916655 steps=  735 RMS= 0.82392E-03 Markov E=    -404.8534600     t=    17667.2
Qu       6279 E=     -376.0658243443 steps=  779 RMS= 0.83422E-03 Markov E=    -404.8534600     t=    17669.8
Qu       6280 E=     -377.1416186582 steps=  790 RMS= 0.96714E-03 Markov E=    -404.8534600     t=    17672.6
Qu       6281 E=     -404.8534277791 steps=  713 RMS= 0.90241E-03 Markov E=    -404.8534600     t=    17675.1
Qu       6282 E=     -372.4568784489 steps=  833 RMS= 0.95710E-03 Markov E=    -404.8534278     t=    17677.9
Qu       6283 E=     -398.4022390663 steps=  590 RMS= 0.84665E-03 Markov E=    -404.8534278     t=    17679.8
Qu       6284 E=     -396.9553933106 steps=  372 RMS= 0.78725E-03 Markov E=    -404.8534278     t=    17680.8
Qu       6285 E=     -375.5139675223 steps=  906 RMS= 0.97935E-03 Markov E=    -404.8534278     t=    17683.9
Qu       6286 E=     2985.2008146371 steps= 1004 RMS= 0.66316E-03 Markov E=    -404.8534278     t=    17687.5
Qu       6287 E=     -404.8534579630 steps=  898 RMS= 0.83753E-03 Markov E=    -404.8534278     t=    17690.8
Qu       6288 E=     -404.8534085565 steps=  701 RMS= 0.91397E-03 Markov E=    -404.8534580     t=    17693.2
Qu       6289 E=     -401.4099079301 steps=  495 RMS= 0.99615E-03 Markov E=    -404.8534086     t=    17694.7
Qu       6290 E=     -398.5010583077 steps=  588 RMS= 0.85723E-03 Markov E=    -401.4099079     t=    17696.6
Qu       6291 E=     -400.2349908412 steps=  803 RMS= 0.99601E-03 Markov E=    -401.4099079     t=    17699.5
Qu       6292 E=     -386.3692336124 steps=  617 RMS= 0.96880E-03 Markov E=    -401.4099079     t=    17701.5
Qu       6293 E=     -389.6869619605 steps=  665 RMS= 0.91033E-03 Markov E=    -401.4099079     t=    17703.7
Qu       6294 E=     -383.6738392622 steps=  705 RMS= 0.84275E-03 Markov E=    -401.4099079     t=    17706.0
Qu       6295 E=     -401.4098957229 steps=  453 RMS= 0.89296E-03 Markov E=    -401.4099079     t=    17707.4
Qu       6296 E=     -388.5259573244 steps=  880 RMS= 0.89452E-03 Markov E=    -401.4098957     t=    17710.4
Qu       6297 E=     -404.8534607512 steps=  444 RMS= 0.96292E-03 Markov E=    -401.4098957     t=    17711.7
Qu       6298 E=     -396.7551707988 steps=  490 RMS= 0.98114E-03 Markov E=    -404.8534608     t=    17713.2
Qu       6299 E=     -404.8534518673 steps=  500 RMS= 0.75446E-03 Markov E=    -404.8534608     t=    17714.7
Qu       6300 E=     -404.8534581609 steps=  755 RMS= 0.90914E-03 Markov E=    -404.8534519     t=    17717.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       6301 E=     -393.8554391209 steps=  495 RMS= 0.84857E-03 Markov E=    -404.8534582     t=    17718.9
Qu       6302 E=     -404.8534476950 steps=  577 RMS= 0.96240E-03 Markov E=    -404.8534582     t=    17720.8
Qu       6303 E=     -378.9482173293 steps=  720 RMS= 0.96725E-03 Markov E=    -404.8534477     t=    17723.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6304  did not converge
Qu       6304 E=   419769.3963669782 steps= 4636 RMS= 0.32172E-02 Markov E=    -404.8534477     t=    17743.4
Qu       6305 E=     -390.6895937500 steps=  867 RMS= 0.97681E-03 Markov E=    -404.8534477     t=    17746.5
Qu       6306 E=     -404.8534579629 steps=  499 RMS= 0.99087E-03 Markov E=    -404.8534477     t=    17748.0
Qu       6307 E=     -393.2387547522 steps=  989 RMS= 0.90387E-03 Markov E=    -404.8534580     t=    17751.5
Qu       6308 E=     -377.1142143972 steps=  606 RMS= 0.94277E-03 Markov E=    -404.8534580     t=    17753.3
Qu       6309 E=     -401.4099125773 steps=  475 RMS= 0.71040E-03 Markov E=    -404.8534580     t=    17754.7
Qu       6310 E=     -377.7229752055 steps=  665 RMS= 0.69140E-03 Markov E=    -404.8534580     t=    17756.8
Qu       6311 E=     -404.8534347330 steps=  435 RMS= 0.98625E-03 Markov E=    -404.8534580     t=    17758.1
Qu       6312 E=     -377.4518056610 steps=  887 RMS= 0.77620E-03 Markov E=    -404.8534347     t=    17761.2
Qu       6313 E=     -395.3491289022 steps=  738 RMS= 0.74236E-03 Markov E=    -404.8534347     t=    17763.7
Qu       6314 E=     2985.7813812054 steps= 1114 RMS= 0.71451E-03 Markov E=    -404.8534347     t=    17767.7
Qu       6315 E=     -381.1781272690 steps=  772 RMS= 0.65143E-03 Markov E=    -404.8534347     t=    17770.2
Qu       6316 E=     -403.4839800677 steps=  504 RMS= 0.99842E-03 Markov E=    -404.8534347     t=    17771.8
Qu       6317 E=     -387.7029027437 steps=  785 RMS= 0.97578E-03 Markov E=    -404.8534347     t=    17774.5
Qu       6318 E=     -397.8326186030 steps=  436 RMS= 0.94977E-03 Markov E=    -404.8534347     t=    17775.7
Qu       6319 E=     -390.7077229570 steps= 1054 RMS= 0.78471E-03 Markov E=    -404.8534347     t=    17779.6
Qu       6320 E=     3291.9852198218 steps=  861 RMS= 0.96418E-03 Markov E=    -404.8534347     t=    17782.6
Qu       6321 E=     -382.4357983561 steps= 1265 RMS= 0.97032E-03 Markov E=    -404.8534347     t=    17787.4
Qu       6322 E=     -390.6652390100 steps=  705 RMS= 0.99774E-03 Markov E=    -404.8534347     t=    17789.8
Qu       6323 E=     -386.5047540111 steps=  701 RMS= 0.96681E-03 Markov E=    -404.8534347     t=    17792.1
Qu       6324 E=     -404.8534267643 steps=  725 RMS= 0.99614E-03 Markov E=    -404.8534347     t=    17794.6
WARNING - Quench    6325  did not converge
Qu       6325 E=   942170.9999518536 steps=10000 RMS=  2.0582     Markov E=    -404.8534268     t=    17840.1
Qu       6326 E=     -404.8534652315 steps=  469 RMS= 0.95709E-03 Markov E=    -404.8534268     t=    17841.5
Qu       6327 E=     -371.2183419118 steps=  640 RMS= 0.90154E-03 Markov E=    -404.8534652     t=    17843.6
Qu       6328 E=     -407.8399930130 steps=  710 RMS= 0.72790E-03 Markov E=    -404.8534652     t=    17846.0
Qu       6329 E=     -400.5638779011 steps=  748 RMS= 0.98519E-03 Markov E=    -407.8399930     t=    17848.7
Qu       6330 E=     -379.9390761357 steps= 1099 RMS= 0.63151E-03 Markov E=    -407.8399930     t=    17852.7
Qu       6331 E=     -406.5927753850 steps=  351 RMS= 0.67974E-03 Markov E=    -407.8399930     t=    17853.6
Qu       6332 E=     -396.2105162163 steps=  624 RMS= 0.82951E-03 Markov E=    -406.5927754     t=    17855.7
Qu       6333 E=     -400.6812270248 steps=  450 RMS= 0.95764E-03 Markov E=    -406.5927754     t=    17857.0
Qu       6334 E=     -403.4837148709 steps=  356 RMS= 0.89414E-03 Markov E=    -406.5927754     t=    17858.0
Qu       6335 E=     -381.8404216417 steps=  856 RMS= 0.85339E-03 Markov E=    -406.5927754     t=    17860.9
Qu       6336 E=   413664.4201742734 steps= 5681 RMS= 0.61442E-03 Markov E=    -406.5927754     t=    17886.4
Qu       6337 E=     -398.3473780658 steps=  761 RMS= 0.92885E-03 Markov E=    -406.5927754     t=    17889.1
Qu       6338 E=     -379.4861243058 steps=  864 RMS= 0.76336E-03 Markov E=    -406.5927754     t=    17892.2
Qu       6339 E=     -402.1165404775 steps=  419 RMS= 0.96241E-03 Markov E=    -406.5927754     t=    17893.3
Qu       6340 E=     -401.2892086848 steps=  935 RMS= 0.93975E-03 Markov E=    -406.5927754     t=    17896.7
Qu       6341 E=     -385.4942341718 steps=  815 RMS= 0.82161E-03 Markov E=    -406.5927754     t=    17899.6
Qu       6342 E=     -388.0871308472 steps=  626 RMS= 0.97480E-03 Markov E=    -406.5927754     t=    17901.7
Qu       6343 E=     -396.3482556227 steps=  949 RMS= 0.53730E-03 Markov E=    -406.5927754     t=    17905.2
Qu       6344 E=     -390.7427427778 steps=  552 RMS= 0.84047E-03 Markov E=    -406.5927754     t=    17906.9
Qu       6345 E=     -385.6267433976 steps=  464 RMS= 0.90356E-03 Markov E=    -406.5927754     t=    17908.2
Qu       6346 E=     -400.4655553945 steps=  372 RMS= 0.86635E-03 Markov E=    -406.5927754     t=    17909.2
Qu       6347 E=     -395.7849198119 steps=  563 RMS= 0.94038E-03 Markov E=    -400.4655554     t=    17910.9
Qu       6348 E=     -392.4838270994 steps=  718 RMS= 0.81386E-03 Markov E=    -400.4655554     t=    17913.4
Qu       6349 E=     -357.2846503470 steps=  962 RMS= 0.91435E-03 Markov E=    -400.4655554     t=    17916.7
Qu       6350 E=     -392.5738847300 steps=  489 RMS= 0.77393E-03 Markov E=    -400.4655554     t=    17918.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       6351 E=     -378.4136373643 steps=  763 RMS= 0.79294E-03 Markov E=    -400.4655554     t=    17920.8
Qu       6352 E=     -390.1312535274 steps= 1387 RMS= 0.93802E-03 Markov E=    -400.4655554     t=    17926.2
Qu       6353 E=     -383.4551332375 steps=  515 RMS= 0.77684E-03 Markov E=    -400.4655554     t=    17927.7
Qu       6354 E=     -392.5018510238 steps=  553 RMS= 0.81464E-03 Markov E=    -400.4655554     t=    17929.4
Qu       6355 E=     -401.4954377725 steps=  710 RMS= 0.63340E-03 Markov E=    -400.4655554     t=    17931.9
Qu       6356 E=     -403.5272755346 steps=  807 RMS= 0.80459E-03 Markov E=    -401.4954378     t=    17934.7
Qu       6357 E=     -401.5211620873 steps=  698 RMS= 0.70817E-03 Markov E=    -403.5272755     t=    17937.1
Qu       6358 E=     -401.7125242378 steps=  623 RMS= 0.94799E-03 Markov E=    -403.5272755     t=    17939.2
Qu       6359 E=     -403.5272651914 steps=  573 RMS= 0.93724E-03 Markov E=    -403.5272755     t=    17941.0
Qu       6360 E=     -403.5272700769 steps=  412 RMS= 0.94787E-03 Markov E=    -403.5272652     t=    17942.2
Qu       6361 E=     -382.8348327800 steps=  561 RMS= 0.71867E-03 Markov E=    -403.5272701     t=    17944.0
Qu       6362 E=     -387.4292400764 steps=  722 RMS= 0.95301E-03 Markov E=    -403.5272701     t=    17946.4
Qu       6363 E=     -371.4329081729 steps=  734 RMS= 0.63823E-03 Markov E=    -403.5272701     t=    17948.8
Qu       6364 E=     -401.3227795128 steps=  458 RMS= 0.97213E-03 Markov E=    -403.5272701     t=    17950.1
Qu       6365 E=     3277.3655297143 steps=  475 RMS= 0.81515E-03 Markov E=    -401.3227795     t=    17951.6
Qu       6366 E=     -388.1479562855 steps=  809 RMS= 0.65673E-03 Markov E=    -401.3227795     t=    17954.4
Qu       6367 E=     -401.3227724651 steps=  462 RMS= 0.89867E-03 Markov E=    -401.3227795     t=    17955.7
Qu       6368 E=     -364.3952601394 steps=  836 RMS= 0.69917E-03 Markov E=    -401.3227725     t=    17958.7
Qu       6369 E=     -384.1250580512 steps=  749 RMS= 0.96951E-03 Markov E=    -401.3227725     t=    17961.2
Qu       6370 E=     -374.2497750536 steps=  639 RMS= 0.91455E-03 Markov E=    -401.3227725     t=    17963.4
Qu       6371 E=     -395.5423947176 steps=  318 RMS= 0.96521E-03 Markov E=    -401.3227725     t=    17964.2
Qu       6372 E=     -398.9259768587 steps=  654 RMS= 0.92897E-03 Markov E=    -401.3227725     t=    17966.4
Qu       6373 E=     -388.6086309517 steps=  866 RMS= 0.84467E-03 Markov E=    -401.3227725     t=    17969.6
Qu       6374 E=     -398.6767611342 steps=  506 RMS= 0.93842E-03 Markov E=    -401.3227725     t=    17971.2
Qu       6375 E=     -377.2882285491 steps=  638 RMS= 0.96250E-03 Markov E=    -401.3227725     t=    17973.2
Qu       6376 E=     -394.7650881384 steps=  605 RMS= 0.91028E-03 Markov E=    -401.3227725     t=    17975.2
Qu       6377 E=     -390.6540567063 steps=  604 RMS= 0.78789E-03 Markov E=    -401.3227725     t=    17977.3
Qu       6378 E=     -368.6902051239 steps=  997 RMS= 0.90027E-03 Markov E=    -401.3227725     t=    17981.0
Qu       6379 E=     -391.6189114417 steps=  543 RMS= 0.51916E-03 Markov E=    -401.3227725     t=    17982.7
Qu       6380 E=     -392.9003926948 steps=  421 RMS= 0.96535E-03 Markov E=    -401.3227725     t=    17983.9
Qu       6381 E=     -392.5320294445 steps=  635 RMS= 0.78841E-03 Markov E=    -401.3227725     t=    17986.1
Qu       6382 E=     -388.1479130153 steps=  650 RMS= 0.93699E-03 Markov E=    -401.3227725     t=    17988.2
Qu       6383 E=     -394.9074189998 steps=  425 RMS= 0.86630E-03 Markov E=    -401.3227725     t=    17989.5
Qu       6384 E=     -399.7087775056 steps=  718 RMS= 0.61271E-03 Markov E=    -401.3227725     t=    17992.0
Qu       6385 E=     -385.8912787793 steps=  846 RMS= 0.96402E-03 Markov E=    -399.7087775     t=    17995.0
Qu       6386 E=     -394.9861795954 steps= 1400 RMS= 0.81168E-03 Markov E=    -399.7087775     t=    18000.6
Qu       6387 E=     -392.4322350605 steps=  498 RMS= 0.96603E-03 Markov E=    -399.7087775     t=    18002.1
Qu       6388 E=     -371.2361498242 steps=  993 RMS= 0.91706E-03 Markov E=    -399.7087775     t=    18005.8
Qu       6389 E=     -391.2003941093 steps=  519 RMS= 0.55989E-03 Markov E=    -399.7087775     t=    18007.4
Qu       6390 E=     -391.4124834211 steps=  980 RMS= 0.71988E-03 Markov E=    -399.7087775     t=    18011.1
Qu       6391 E=     -396.9795508191 steps=  487 RMS= 0.90817E-03 Markov E=    -399.7087775     t=    18012.6
Qu       6392 E=     -385.6578543150 steps=  703 RMS= 0.89205E-03 Markov E=    -399.7087775     t=    18015.0
Qu       6393 E=     -399.7087796803 steps=  426 RMS= 0.94905E-03 Markov E=    -399.7087775     t=    18016.3
Qu       6394 E=     -385.0064913522 steps=  495 RMS= 0.86187E-03 Markov E=    -399.7087797     t=    18017.8
Qu       6395 E=     -393.8470054209 steps=  453 RMS= 0.90260E-03 Markov E=    -399.7087797     t=    18019.1
Qu       6396 E=     -378.4656243192 steps=  608 RMS= 0.74782E-03 Markov E=    -399.7087797     t=    18021.0
Qu       6397 E=     -395.9346425178 steps=  457 RMS= 0.81762E-03 Markov E=    -399.7087797     t=    18022.3
Qu       6398 E=     -399.7087647278 steps=  369 RMS= 0.96749E-03 Markov E=    -399.7087797     t=    18023.3
Qu       6399 E=     -395.9346224577 steps=  449 RMS= 0.80285E-03 Markov E=    -399.7087647     t=    18024.6
Qu       6400 E=     -399.7087842737 steps=  402 RMS= 0.77749E-03 Markov E=    -399.7087647     t=    18025.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       6401 E=     -393.2197896149 steps=  417 RMS= 0.97919E-03 Markov E=    -399.7087843     t=    18026.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6402  did not converge
Qu       6402 E=  1709237.0171903100 steps= 5761 RMS= 0.13122E-01 Markov E=    -399.7087843     t=    18053.0
Qu       6403 E=     -380.2467800202 steps=  548 RMS= 0.86112E-03 Markov E=    -399.7087843     t=    18054.7
Qu       6404 E=     -394.1563605345 steps=  568 RMS= 0.89502E-03 Markov E=    -399.7087843     t=    18056.5
Qu       6405 E=     -363.9853744806 steps=  860 RMS= 0.75768E-03 Markov E=    -399.7087843     t=    18059.6
Qu       6406 E=     -371.9605050860 steps=  646 RMS= 0.69212E-03 Markov E=    -399.7087843     t=    18061.6
Qu       6407 E=   419768.5704585505 steps= 8414 RMS= 0.80332E-03 Markov E=    -399.7087843     t=    18099.6
Qu       6408 E=     -377.5962156837 steps=  990 RMS= 0.95046E-03 Markov E=    -399.7087843     t=    18103.2
Qu       6409 E=     -396.3609998653 steps=  823 RMS= 0.67705E-03 Markov E=    -399.7087843     t=    18106.2
Qu       6410 E=     -394.0225174915 steps=  502 RMS= 0.76760E-03 Markov E=    -399.7087843     t=    18107.7
Qu       6411 E=     -383.5888041756 steps=  469 RMS= 0.92334E-03 Markov E=    -399.7087843     t=    18109.1
Qu       6412 E=     -399.7087884693 steps=  525 RMS= 0.94342E-03 Markov E=    -399.7087843     t=    18110.8
Qu       6413 E=     -367.4019620633 steps=  656 RMS= 0.97707E-03 Markov E=    -399.7087885     t=    18112.8
Qu       6414 E=     -395.7584803590 steps=  606 RMS= 0.99809E-03 Markov E=    -399.7087885     t=    18114.8
Qu       6415 E=     -376.0452055192 steps=  515 RMS= 0.85492E-03 Markov E=    -399.7087885     t=    18116.4
Qu       6416 E=     -379.1493154283 steps=  723 RMS= 0.72214E-03 Markov E=    -399.7087885     t=    18118.9
Qu       6417 E=     -339.1680248396 steps=  735 RMS= 0.98464E-03 Markov E=    -399.7087885     t=    18121.5
Qu       6418 E=     -392.9008613666 steps=  552 RMS= 0.52810E-03 Markov E=    -399.7087885     t=    18123.2
Qu       6419 E=     -399.7087135979 steps=  645 RMS= 0.93144E-03 Markov E=    -399.7087885     t=    18125.3
Qu       6420 E=     -399.7087846369 steps=  379 RMS= 0.83385E-03 Markov E=    -399.7087136     t=    18126.4
Qu       6421 E=     -395.9345686977 steps=  493 RMS= 0.86674E-03 Markov E=    -399.7087846     t=    18127.9
Qu       6422 E=     -387.1687275097 steps=  979 RMS= 0.87945E-03 Markov E=    -399.7087846     t=    18131.4
Qu       6423 E=     -361.5969745845 steps= 1277 RMS= 0.73357E-03 Markov E=    -399.7087846     t=    18136.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6424  did not converge
Qu       6424 E=   406050.8051756892 steps= 9161 RMS= 0.13041E-02 Markov E=    -399.7087846     t=    18178.0
Qu       6425 E=     -400.0440036246 steps=  643 RMS= 0.89724E-03 Markov E=    -399.7087846     t=    18180.1
Qu       6426 E=     -394.1563481150 steps=  518 RMS= 0.75181E-03 Markov E=    -400.0440036     t=    18181.7
Qu       6427 E=     -396.2683252589 steps=  491 RMS= 0.84353E-03 Markov E=    -400.0440036     t=    18183.1
Qu       6428 E=     -400.0439952525 steps=  484 RMS= 0.88289E-03 Markov E=    -400.0440036     t=    18184.5
Qu       6429 E=     -372.8199487206 steps=  937 RMS= 0.94362E-03 Markov E=    -400.0439953     t=    18187.9
Qu       6430 E=     -398.1739731831 steps=  541 RMS= 0.84320E-03 Markov E=    -400.0439953     t=    18189.5
Qu       6431 E=     -386.5347405885 steps=  888 RMS= 0.91079E-03 Markov E=    -400.0439953     t=    18192.7
WARNING - Quench    6432  did not converge
Qu       6432 E=  1458525.9661358430 steps=10000 RMS=  1.6023     Markov E=    -400.0439953     t=    18238.8
Qu       6433 E=     -370.3497366867 steps=  978 RMS= 0.93120E-03 Markov E=    -400.0439953     t=    18242.3
Qu       6434 E=   416604.1633517744 steps= 8102 RMS= 0.94134E-03 Markov E=    -400.0439953     t=    18278.8
Qu       6435 E=     -400.0439747774 steps=  379 RMS= 0.83612E-03 Markov E=    -400.0439953     t=    18279.8
Qu       6436 E=     -394.2589590979 steps=  450 RMS= 0.94923E-03 Markov E=    -400.0439748     t=    18281.1
Qu       6437 E=     -385.7390759899 steps=  805 RMS= 0.94548E-03 Markov E=    -400.0439748     t=    18283.9
WARNING - Quench    6438  did not converge
Qu       6438 E=   604908.3452335019 steps=10000 RMS=  4.7686     Markov E=    -400.0439748     t=    18329.1
Qu       6439 E=     -387.5351826865 steps=  766 RMS= 0.99550E-03 Markov E=    -400.0439748     t=    18331.7
Qu       6440 E=     -383.8395290104 steps= 1059 RMS= 0.99459E-03 Markov E=    -400.0439748     t=    18335.7
Qu       6441 E=     -373.7749775366 steps=  839 RMS= 0.88953E-03 Markov E=    -400.0439748     t=    18338.5
Qu       6442 E=     -399.1153732312 steps=  460 RMS= 0.78229E-03 Markov E=    -400.0439748     t=    18339.9
Qu       6443 E=     -393.8575867665 steps=  511 RMS= 0.97389E-03 Markov E=    -400.0439748     t=    18341.4
Qu       6444 E=     -400.0440071812 steps=  390 RMS= 0.80892E-03 Markov E=    -400.0439748     t=    18342.5
Qu       6445 E=     -395.7261615666 steps=  583 RMS= 0.96302E-03 Markov E=    -400.0440072     t=    18344.3
Qu       6446 E=     -394.1563616746 steps=  597 RMS= 0.94553E-03 Markov E=    -400.0440072     t=    18346.3
Qu       6447 E=     -390.1923694390 steps=  567 RMS= 0.97054E-03 Markov E=    -400.0440072     t=    18348.1
Qu       6448 E=     -375.1808091417 steps=  526 RMS= 0.78364E-03 Markov E=    -400.0440072     t=    18349.6
Qu       6449 E=     -400.0440033113 steps=  439 RMS= 0.86793E-03 Markov E=    -400.0440072     t=    18350.9
WARNING - Quench    6450  did not converge
Qu       6450 E=   610103.9631188581 steps=10000 RMS= 0.52028     Markov E=    -400.0440033     t=    18396.1
TRP  11 in SEG  1 has failed the amide bond check with angle65.590 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       6451 E=     -390.1923420095 steps=  546 RMS= 0.81827E-03 Markov E=    -400.0440033     t=    18397.8
Qu       6452 E=     -400.0440164258 steps=  608 RMS= 0.84127E-03 Markov E=    -400.0440033     t=    18399.8
Qu       6453 E=     -404.9125756267 steps=  663 RMS= 0.97618E-03 Markov E=    -400.0440164     t=    18401.9
Qu       6454 E=     -397.9434903776 steps=  477 RMS= 0.89704E-03 Markov E=    -404.9125756     t=    18403.4
Qu       6455 E=     -384.1948007027 steps=  446 RMS= 0.96280E-03 Markov E=    -404.9125756     t=    18404.7
Qu       6456 E=     -399.6977129362 steps=  525 RMS= 0.96822E-03 Markov E=    -404.9125756     t=    18406.3
Qu       6457 E=     -384.1918912102 steps=  712 RMS= 0.84249E-03 Markov E=    -404.9125756     t=    18408.7
Qu       6458 E=     -388.5065599725 steps= 1042 RMS= 0.48793E-03 Markov E=    -404.9125756     t=    18412.6
Qu       6459 E=     -391.5152941362 steps=  801 RMS= 0.72741E-03 Markov E=    -404.9125756     t=    18415.5
Qu       6460 E=     -395.6618148552 steps=  416 RMS= 0.99716E-03 Markov E=    -404.9125756     t=    18416.6
Qu       6461 E=     -401.8539686466 steps=  700 RMS= 0.74576E-03 Markov E=    -404.9125756     t=    18419.0
Qu       6462 E=     -404.9125737977 steps=  417 RMS= 0.71850E-03 Markov E=    -404.9125756     t=    18420.1
Qu       6463 E=     -402.1818710279 steps=  817 RMS= 0.64955E-03 Markov E=    -404.9125738     t=    18423.1
Qu       6464 E=     -396.1840412645 steps=  513 RMS= 0.99887E-03 Markov E=    -404.9125738     t=    18424.7
Qu       6465 E=     -395.6915726179 steps=  755 RMS= 0.85425E-03 Markov E=    -404.9125738     t=    18427.3
Qu       6466 E=     -382.3702382541 steps=  721 RMS= 0.75011E-03 Markov E=    -404.9125738     t=    18429.7
Qu       6467 E=     -387.0886725262 steps=  594 RMS= 0.92507E-03 Markov E=    -404.9125738     t=    18431.7
Qu       6468 E=     -398.7124477429 steps=  485 RMS= 0.98911E-03 Markov E=    -404.9125738     t=    18433.1
Qu       6469 E=     -404.9125419434 steps=  260 RMS= 0.86768E-03 Markov E=    -404.9125738     t=    18433.7
Qu       6470 E=     -378.3467989351 steps=  783 RMS= 0.95130E-03 Markov E=    -404.9125419     t=    18436.4
Qu       6471 E=     -401.3684335392 steps=  641 RMS= 0.85778E-03 Markov E=    -404.9125419     t=    18438.6
Qu       6472 E=     -394.8610740262 steps=  482 RMS= 0.85925E-03 Markov E=    -404.9125419     t=    18440.0
WARNING - Quench    6473  did not converge
Qu       6473 E=   972370.0302999576 steps=10000 RMS=  4.8760     Markov E=    -404.9125419     t=    18486.1
Qu       6474 E=     -381.2387092516 steps=  812 RMS= 0.69141E-03 Markov E=    -404.9125419     t=    18488.9
Qu       6475 E=     -398.1487348286 steps=  478 RMS= 0.89708E-03 Markov E=    -404.9125419     t=    18490.3
Qu       6476 E=     -398.1487465882 steps=  753 RMS= 0.98250E-03 Markov E=    -404.9125419     t=    18492.9
Qu       6477 E=     -390.2421823554 steps=  604 RMS= 0.96918E-03 Markov E=    -404.9125419     t=    18494.8
Qu       6478 E=     -401.3684172982 steps=  404 RMS= 0.96069E-03 Markov E=    -404.9125419     t=    18496.0
Qu       6479 E=     -399.5935327805 steps=  401 RMS= 0.86727E-03 Markov E=    -404.9125419     t=    18497.1
Qu       6480 E=     -395.4728105462 steps=  521 RMS= 0.62656E-03 Markov E=    -404.9125419     t=    18498.7
Qu       6481 E=     -380.9478116219 steps=  555 RMS= 0.94105E-03 Markov E=    -404.9125419     t=    18500.4
Qu       6482 E=     -401.3684249863 steps=  360 RMS= 0.99143E-03 Markov E=    -404.9125419     t=    18501.4
WARNING - Quench    6483  did not converge
Qu       6483 E=   406052.0870538630 steps=10000 RMS= 0.16104E-01 Markov E=    -404.9125419     t=    18546.9
Qu       6484 E=     -394.8274339900 steps=  686 RMS= 0.78091E-03 Markov E=    -404.9125419     t=    18549.3
Qu       6485 E=     -395.8531477996 steps=  984 RMS= 0.72273E-03 Markov E=    -404.9125419     t=    18552.8
Qu       6486 E=     -388.3244546813 steps=  490 RMS= 0.99949E-03 Markov E=    -404.9125419     t=    18554.3
Qu       6487 E=     -399.1033194721 steps=  395 RMS= 0.83312E-03 Markov E=    -404.9125419     t=    18555.3
Qu       6488 E=     -404.9124450268 steps=  328 RMS= 0.87655E-03 Markov E=    -404.9125419     t=    18556.2
Qu       6489 E=     -376.2625576402 steps=  642 RMS= 0.91821E-03 Markov E=    -404.9124450     t=    18558.1
Qu       6490 E=     -398.9273457081 steps=  434 RMS= 0.82032E-03 Markov E=    -404.9124450     t=    18559.3
Qu       6491 E=     -392.9076396982 steps= 1058 RMS= 0.88576E-03 Markov E=    -404.9124450     t=    18563.3
Qu       6492 E=     -405.8009143058 steps=  717 RMS= 0.60529E-03 Markov E=    -404.9124450     t=    18565.8
Qu       6493 E=     -400.9092411247 steps=  487 RMS= 0.87234E-03 Markov E=    -405.8009143     t=    18567.2
Qu       6494 E=     -387.2075186635 steps=  659 RMS= 0.76577E-03 Markov E=    -405.8009143     t=    18569.4
Qu       6495 E=   413678.8644910126 steps= 9705 RMS= 0.88448E-03 Markov E=    -405.8009143     t=    18613.2
Qu       6496 E=     -399.0042874642 steps=  927 RMS= 0.58063E-03 Markov E=    -405.8009143     t=    18616.5
Qu       6497 E=     -389.7721708346 steps=  600 RMS= 0.88693E-03 Markov E=    -405.8009143     t=    18618.5
Qu       6498 E=     -366.2788064066 steps=  912 RMS= 0.79325E-03 Markov E=    -405.8009143     t=    18621.7
Qu       6499 E=     -405.8009287011 steps=  583 RMS= 0.69371E-03 Markov E=    -405.8009143     t=    18623.6
Qu       6500 E=     -405.8009115329 steps=  416 RMS= 0.95703E-03 Markov E=    -405.8009287     t=    18624.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu       6501 E=     -405.8009087742 steps=  412 RMS= 0.84819E-03 Markov E=    -405.8009115     t=    18625.9
Qu       6502 E=     -405.8009118979 steps=  390 RMS= 0.97812E-03 Markov E=    -405.8009088     t=    18626.9
Qu       6503 E=     -405.8009255058 steps=  734 RMS= 0.76380E-03 Markov E=    -405.8009119     t=    18629.5
Qu       6504 E=     -396.1655324897 steps=  684 RMS= 0.92469E-03 Markov E=    -405.8009255     t=    18631.8
Qu       6505 E=     -383.5908250917 steps=  665 RMS= 0.70180E-03 Markov E=    -405.8009255     t=    18634.0
Qu       6506 E=     -384.5689087233 steps=  841 RMS= 0.83515E-03 Markov E=    -405.8009255     t=    18637.0
Qu       6507 E=     -405.7563621768 steps=  393 RMS= 0.97833E-03 Markov E=    -405.8009255     t=    18638.0
Qu       6508 E=     -395.2797957825 steps=  586 RMS= 0.76876E-03 Markov E=    -405.7563622     t=    18639.9
Qu       6509 E=     -388.4363141509 steps=  847 RMS= 0.95376E-03 Markov E=    -405.7563622     t=    18642.8
Qu       6510 E=     -402.1818684410 steps=  360 RMS= 0.95358E-03 Markov E=    -405.7563622     t=    18643.8
Qu       6511 E=     -392.0829079558 steps=  801 RMS= 0.94653E-03 Markov E=    -405.7563622     t=    18646.6
Qu       6512 E=     -394.2404923237 steps=  471 RMS= 0.95053E-03 Markov E=    -405.7563622     t=    18648.0
Qu       6513 E=     -405.7563562989 steps=  409 RMS= 0.89882E-03 Markov E=    -405.7563622     t=    18649.1
Qu       6514 E=     -400.7096506141 steps=  463 RMS= 0.96072E-03 Markov E=    -405.7563563     t=    18650.5
Qu       6515 E=     -405.7563562449 steps=  492 RMS= 0.98538E-03 Markov E=    -405.7563563     t=    18652.0
Qu       6516 E=     -389.0047092086 steps= 1029 RMS= 0.99523E-03 Markov E=    -405.7563562     t=    18655.8
Qu       6517 E=     -396.2602389320 steps=  534 RMS= 0.82294E-03 Markov E=    -405.7563562     t=    18657.4
Qu       6518 E=     -405.7563699261 steps=  697 RMS= 0.99000E-03 Markov E=    -405.7563562     t=    18659.8
Qu       6519 E=     -405.7563451661 steps=  388 RMS= 0.90169E-03 Markov E=    -405.7563699     t=    18660.9
Qu       6520 E=     -381.9394808026 steps=  713 RMS= 0.89291E-03 Markov E=    -405.7563452     t=    18663.4
Qu       6521 E=     -378.7714512685 steps=  820 RMS= 0.91182E-03 Markov E=    -405.7563452     t=    18666.4
Qu       6522 E=     -370.8352253608 steps= 1091 RMS= 0.90864E-03 Markov E=    -405.7563452     t=    18670.4
Qu       6523 E=     -399.6977266022 steps=  416 RMS= 0.88111E-03 Markov E=    -405.7563452     t=    18671.6
Qu       6524 E=     -389.7537798405 steps=  613 RMS= 0.90001E-03 Markov E=    -405.7563452     t=    18673.6
Qu       6525 E=     -376.1634572426 steps=  648 RMS= 0.92269E-03 Markov E=    -405.7563452     t=    18675.7
Qu       6526 E=     -400.0440085344 steps=  413 RMS= 0.86292E-03 Markov E=    -405.7563452     t=    18676.8
Qu       6527 E=     -399.6977175719 steps=  401 RMS= 0.98332E-03 Markov E=    -405.7563452     t=    18677.9
Qu       6528 E=     -403.1198000957 steps=  462 RMS= 0.57322E-03 Markov E=    -405.7563452     t=    18679.3
Qu       6529 E=     -382.4971076298 steps=  753 RMS= 0.80398E-03 Markov E=    -405.7563452     t=    18681.9
WARNING - Quench    6530  did not converge
Qu       6530 E=  4699269.0907677560 steps=10000 RMS=  2.2182     Markov E=    -405.7563452     t=    18728.5
Qu       6531 E=     -405.7563600399 steps=  462 RMS= 0.80839E-03 Markov E=    -405.7563452     t=    18729.8
Qu       6532 E=     -391.4390590431 steps=  712 RMS= 0.99816E-03 Markov E=    -405.7563600     t=    18732.2
Qu       6533 E=     -384.6872573502 steps=  772 RMS= 0.85490E-03 Markov E=    -405.7563600     t=    18734.9
Qu       6534 E=     -400.9850640714 steps=  427 RMS= 0.90774E-03 Markov E=    -405.7563600     t=    18736.1
Qu       6535 E=     -402.1818951039 steps=  437 RMS= 0.86247E-03 Markov E=    -405.7563600     t=    18737.4
Qu       6536 E=     -399.6977178113 steps=  475 RMS= 0.88839E-03 Markov E=    -405.7563600     t=    18738.7
Qu       6537 E=     3272.4987052284 steps=  650 RMS= 0.99787E-03 Markov E=    -405.7563600     t=    18741.0
Qu       6538 E=     -405.7563502589 steps=  348 RMS= 0.93271E-03 Markov E=    -405.7563600     t=    18741.9
Qu       6539 E=     -400.9850721027 steps=  369 RMS= 0.92638E-03 Markov E=    -405.7563503     t=    18742.8
Qu       6540 E=     -405.7563699268 steps=  491 RMS= 0.89407E-03 Markov E=    -405.7563503     t=    18744.3
Qu       6541 E=     -405.7563581722 steps=  414 RMS= 0.94422E-03 Markov E=    -405.7563699     t=    18745.4
Qu       6542 E=     -400.7096507487 steps=  502 RMS= 0.89897E-03 Markov E=    -405.7563582     t=    18747.0
Qu       6543 E=     -395.2389795075 steps=  500 RMS= 0.85291E-03 Markov E=    -405.7563582     t=    18748.4
WARNING - Quench    6544  did not converge
Qu       6544 E=  1263780.9784048590 steps=10000 RMS=  3.0830     Markov E=    -405.7563582     t=    18794.2
Qu       6545 E=     -399.0042274020 steps=  465 RMS= 0.88045E-03 Markov E=    -405.7563582     t=    18795.6
Qu       6546 E=     -405.7563188049 steps=  477 RMS= 0.97574E-03 Markov E=    -405.7563582     t=    18797.0
Qu       6547 E=     -405.7563565500 steps=  488 RMS= 0.91448E-03 Markov E=    -405.7563188     t=    18798.4
Qu       6548 E=     -384.0807966567 steps=  834 RMS= 0.97704E-03 Markov E=    -405.7563565     t=    18801.4
Qu       6549 E=     -397.0858256176 steps=  522 RMS= 0.98541E-03 Markov E=    -405.7563565     t=    18803.0
Qu       6550 E=     -398.3296096132 steps=  646 RMS= 0.97092E-03 Markov E=    -405.7563565     t=    18805.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu       6551 E=     -388.6246380611 steps=  668 RMS= 0.86946E-03 Markov E=    -405.7563565     t=    18807.5
Qu       6552 E=     -399.1320943036 steps=  670 RMS= 0.90603E-03 Markov E=    -405.7563565     t=    18809.8
Qu       6553 E=     -405.7563631600 steps=  435 RMS= 0.90131E-03 Markov E=    -405.7563565     t=    18811.0
Qu       6554 E=     -405.7563660010 steps=  423 RMS= 0.80952E-03 Markov E=    -405.7563632     t=    18812.2
Qu       6555 E=     -402.1818633310 steps=  447 RMS= 0.90565E-03 Markov E=    -405.7563660     t=    18813.5
Qu       6556 E=     -396.8391321675 steps=  584 RMS= 0.92729E-03 Markov E=    -405.7563660     t=    18815.4
Qu       6557 E=     3314.9318082904 steps=  721 RMS= 0.84120E-03 Markov E=    -405.7563660     t=    18817.9
Qu       6558 E=     -405.7563702271 steps=  396 RMS= 0.93874E-03 Markov E=    -405.7563660     t=    18819.0
Qu       6559 E=     -399.6977282099 steps=  405 RMS= 0.92987E-03 Markov E=    -405.7563702     t=    18820.1
Qu       6560 E=     -400.0544273176 steps=  612 RMS= 0.90907E-03 Markov E=    -405.7563702     t=    18822.1
Qu       6561 E=     -405.7563552986 steps=  384 RMS= 0.90959E-03 Markov E=    -405.7563702     t=    18823.2
Qu       6562 E=     -405.7563678012 steps=  659 RMS= 0.80004E-03 Markov E=    -405.7563553     t=    18825.4
Qu       6563 E=     -399.1320997989 steps=  443 RMS= 0.89285E-03 Markov E=    -405.7563678     t=    18826.7
Qu       6564 E=     -392.2544337422 steps=  704 RMS= 0.80995E-03 Markov E=    -405.7563678     t=    18829.1
Qu       6565 E=     -405.7563494827 steps=  313 RMS= 0.96798E-03 Markov E=    -405.7563678     t=    18829.8
Qu       6566 E=     -402.2525102087 steps=  720 RMS= 0.95602E-03 Markov E=    -405.7563495     t=    18832.3
Qu       6567 E=     -399.1321113079 steps=  399 RMS= 0.74418E-03 Markov E=    -405.7563495     t=    18833.3
Qu       6568 E=     -405.7563479146 steps=  409 RMS= 0.96054E-03 Markov E=    -405.7563495     t=    18834.5
Qu       6569 E=     -391.3565920396 steps=  522 RMS= 0.68344E-03 Markov E=    -405.7563479     t=    18836.1
Qu       6570 E=     -390.1061937061 steps=  516 RMS= 0.99825E-03 Markov E=    -405.7563479     t=    18837.7
Qu       6571 E=     -405.7563724863 steps=  559 RMS= 0.92230E-03 Markov E=    -405.7563479     t=    18839.4
Qu       6572 E=     -396.4878534803 steps=  742 RMS= 0.88060E-03 Markov E=    -405.7563725     t=    18842.0
Qu       6573 E=     -399.1320935321 steps=  543 RMS= 0.97203E-03 Markov E=    -405.7563725     t=    18843.7
Qu       6574 E=     -399.6977303760 steps=  411 RMS= 0.88093E-03 Markov E=    -405.7563725     t=    18844.9
Qu       6575 E=     -405.7563503191 steps=  373 RMS= 0.99122E-03 Markov E=    -405.7563725     t=    18845.9
Qu       6576 E=     -376.5399859516 steps= 1097 RMS= 0.70220E-03 Markov E=    -405.7563503     t=    18849.9
Qu       6577 E=     -405.7563605213 steps=  355 RMS= 0.66617E-03 Markov E=    -405.7563503     t=    18850.9
Qu       6578 E=     -405.7563550183 steps=  409 RMS= 0.99592E-03 Markov E=    -405.7563605     t=    18852.0
Qu       6579 E=     -405.7563632661 steps=  455 RMS= 0.93965E-03 Markov E=    -405.7563550     t=    18853.3
Qu       6580 E=     -399.6977314749 steps=  351 RMS= 0.78869E-03 Markov E=    -405.7563633     t=    18854.3
Qu       6581 E=     -402.1818818297 steps=  791 RMS= 0.84844E-03 Markov E=    -405.7563633     t=    18857.0
Qu       6582 E=     -399.6977356892 steps=  495 RMS= 0.86054E-03 Markov E=    -405.7563633     t=    18858.5
Qu       6583 E=     -403.1198038540 steps=  593 RMS= 0.92931E-03 Markov E=    -405.7563633     t=    18860.5
Qu       6584 E=     -399.1321052957 steps=  508 RMS= 0.88348E-03 Markov E=    -405.7563633     t=    18862.0
Qu       6585 E=     -395.6918126502 steps=  734 RMS= 0.75873E-03 Markov E=    -405.7563633     t=    18864.5
Qu       6586 E=     -402.1818521223 steps=  459 RMS= 0.95109E-03 Markov E=    -405.7563633     t=    18865.8
Qu       6587 E=     -405.7563605658 steps=  488 RMS= 0.97235E-03 Markov E=    -405.7563633     t=    18867.3
Qu       6588 E=     -398.2793594440 steps=  721 RMS= 0.72638E-03 Markov E=    -405.7563606     t=    18869.8
Qu       6589 E=     -405.7563639883 steps=  560 RMS= 0.95794E-03 Markov E=    -405.7563606     t=    18871.5
Qu       6590 E=     -393.1728551894 steps=  521 RMS= 0.95848E-03 Markov E=    -405.7563640     t=    18873.1
Qu       6591 E=     -405.7563553651 steps=  405 RMS= 0.94177E-03 Markov E=    -405.7563640     t=    18874.3
Qu       6592 E=     -374.9006913934 steps=  716 RMS= 0.87409E-03 Markov E=    -405.7563554     t=    18876.7
Qu       6593 E=     -400.9850206655 steps=  315 RMS= 0.93293E-03 Markov E=    -405.7563554     t=    18877.5
Qu       6594 E=     -399.6977246997 steps=  407 RMS= 0.93405E-03 Markov E=    -405.7563554     t=    18878.6
Qu       6595 E=     -405.7563544175 steps=  360 RMS= 0.96692E-03 Markov E=    -405.7563554     t=    18879.6
Qu       6596 E=     -399.6977306256 steps=  671 RMS= 0.84768E-03 Markov E=    -405.7563544     t=    18881.8
Qu       6597 E=     -399.6977361326 steps=  405 RMS= 0.48726E-03 Markov E=    -405.7563544     t=    18883.0
Qu       6598 E=     -386.3053285200 steps=  694 RMS= 0.94611E-03 Markov E=    -405.7563544     t=    18885.3
Qu       6599 E=     -381.8592198477 steps=  516 RMS= 0.80628E-03 Markov E=    -405.7563544     t=    18886.9
Qu       6600 E=     -405.7563612002 steps=  392 RMS= 0.77881E-03 Markov E=    -405.7563544     t=    18888.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu       6601 E=     -405.7563508646 steps=  515 RMS= 0.90039E-03 Markov E=    -405.7563612     t=    18889.6
Qu       6602 E=     -394.8783766688 steps=  508 RMS= 0.95554E-03 Markov E=    -405.7563509     t=    18891.2
Qu       6603 E=     -400.9850545046 steps=  357 RMS= 0.83727E-03 Markov E=    -405.7563509     t=    18892.1
Qu       6604 E=     -380.2887751012 steps=  729 RMS= 0.87984E-03 Markov E=    -405.7563509     t=    18894.6
Qu       6605 E=     -382.1644202625 steps=  660 RMS= 0.92294E-03 Markov E=    -405.7563509     t=    18897.0
Qu       6606 E=     -381.9238701963 steps=  827 RMS= 0.93121E-03 Markov E=    -405.7563509     t=    18899.9
Qu       6607 E=     -402.1818540863 steps=  357 RMS= 0.88075E-03 Markov E=    -405.7563509     t=    18900.8
Qu       6608 E=     -398.4313070820 steps=  404 RMS= 0.93097E-03 Markov E=    -405.7563509     t=    18901.9
Qu       6609 E=     -394.0463410827 steps=  558 RMS= 0.93251E-03 Markov E=    -405.7563509     t=    18903.6
Qu       6610 E=     -402.1818850991 steps=  503 RMS= 0.80509E-03 Markov E=    -405.7563509     t=    18905.2
Qu       6611 E=     -394.7231369393 steps=  560 RMS= 0.86306E-03 Markov E=    -405.7563509     t=    18906.9
Qu       6612 E=     -405.7563660835 steps=  821 RMS= 0.90035E-03 Markov E=    -405.7563509     t=    18909.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6613  did not converge
Qu       6613 E=  1030996.8190981530 steps= 8279 RMS= 0.69366E-02 Markov E=    -405.7563661     t=    18947.9
Qu       6614 E=     -395.2390013569 steps=  591 RMS= 0.85892E-03 Markov E=    -405.7563661     t=    18949.8
Qu       6615 E=     -400.0476987650 steps=  536 RMS= 0.84476E-03 Markov E=    -405.7563661     t=    18951.5
Qu       6616 E=     -405.7563625910 steps=  492 RMS= 0.84102E-03 Markov E=    -405.7563661     t=    18952.9
Qu       6617 E=     -387.7503057289 steps=  780 RMS= 0.97737E-03 Markov E=    -405.7563626     t=    18955.7
Qu       6618 E=     -405.7563658890 steps=  450 RMS= 0.60200E-03 Markov E=    -405.7563626     t=    18957.0
Qu       6619 E=     -406.1120839674 steps=  549 RMS= 0.92234E-03 Markov E=    -405.7563659     t=    18958.7
Qu       6620 E=     -404.7862172333 steps=  465 RMS= 0.58878E-03 Markov E=    -406.1120840     t=    18960.0
Qu       6621 E=     -397.2213465714 steps=  581 RMS= 0.92367E-03 Markov E=    -406.1120840     t=    18961.9
Qu       6622 E=     -406.1120947942 steps=  430 RMS= 0.76944E-03 Markov E=    -406.1120840     t=    18963.1
Qu       6623 E=     -406.1120771109 steps=  349 RMS= 0.89301E-03 Markov E=    -406.1120948     t=    18964.0
Qu       6624 E=     -404.7862047959 steps=  405 RMS= 0.76497E-03 Markov E=    -406.1120771     t=    18965.1
Qu       6625 E=     -401.2646686025 steps=  531 RMS= 0.90283E-03 Markov E=    -404.7862048     t=    18966.7
Qu       6626 E=     3241.5707498849 steps=  777 RMS= 0.65897E-03 Markov E=    -404.7862048     t=    18969.5
Qu       6627 E=     -396.2064074456 steps=  659 RMS= 0.85525E-03 Markov E=    -404.7862048     t=    18971.7
Qu       6628 E=     -393.0999311585 steps=  781 RMS= 0.97742E-03 Markov E=    -404.7862048     t=    18974.4
WARNING - Quench    6629  did not converge
Qu       6629 E=   601319.2429614703 steps=10000 RMS= 0.29917E-01 Markov E=    -404.7862048     t=    19020.4
Qu       6630 E=     -402.4544702664 steps=  373 RMS= 0.94747E-03 Markov E=    -404.7862048     t=    19021.4
Qu       6631 E=     -399.9198024353 steps=  412 RMS= 0.88251E-03 Markov E=    -404.7862048     t=    19022.6
Qu       6632 E=     -398.9523622406 steps=  683 RMS= 0.86589E-03 Markov E=    -404.7862048     t=    19024.8
Qu       6633 E=     -402.5381299939 steps=  471 RMS= 0.98045E-03 Markov E=    -404.7862048     t=    19026.2
Qu       6634 E=     -406.1120973261 steps=  596 RMS= 0.59007E-03 Markov E=    -404.7862048     t=    19028.2
Qu       6635 E=     -392.3861718368 steps=  626 RMS= 0.87902E-03 Markov E=    -406.1120973     t=    19030.2
Qu       6636 E=     -398.9332825488 steps=  436 RMS= 0.85372E-03 Markov E=    -406.1120973     t=    19031.5
Qu       6637 E=     -406.1120938493 steps=  496 RMS= 0.98038E-03 Markov E=    -406.1120973     t=    19033.0
Qu       6638 E=     -399.2637166357 steps=  695 RMS= 0.92767E-03 Markov E=    -406.1120938     t=    19035.3
Qu       6639 E=     -392.1069482577 steps=  614 RMS= 0.98408E-03 Markov E=    -406.1120938     t=    19037.3
Qu       6640 E=     -404.7861897435 steps=  398 RMS= 0.83391E-03 Markov E=    -406.1120938     t=    19038.4
Qu       6641 E=     -406.1120845480 steps=  537 RMS= 0.98485E-03 Markov E=    -404.7861897     t=    19040.1
Qu       6642 E=     -406.1120855784 steps=  355 RMS= 0.77872E-03 Markov E=    -406.1120845     t=    19041.0
Qu       6643 E=     -394.0720749735 steps=  437 RMS= 0.73986E-03 Markov E=    -406.1120856     t=    19042.2
Qu       6644 E=     -378.4028671422 steps=  584 RMS= 0.84572E-03 Markov E=    -406.1120856     t=    19044.1
Qu       6645 E=     -406.1120897867 steps=  442 RMS= 0.97021E-03 Markov E=    -406.1120856     t=    19045.3
Qu       6646 E=     -406.1120993963 steps=  438 RMS= 0.98466E-03 Markov E=    -406.1120898     t=    19046.6
Qu       6647 E=     -375.2740341161 steps=  655 RMS= 0.79892E-03 Markov E=    -406.1120994     t=    19048.6
Qu       6648 E=     -406.1120970766 steps=  513 RMS= 0.95543E-03 Markov E=    -406.1120994     t=    19050.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6649  did not converge
Qu       6649 E=   413657.7004911750 steps= 9550 RMS= 0.15243E-01 Markov E=    -406.1120971     t=    19093.7
Qu       6650 E=     -380.8516241903 steps=  947 RMS= 0.90587E-03 Markov E=    -406.1120971     t=    19097.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       6651 E=     -399.8776155033 steps=  358 RMS= 0.97502E-03 Markov E=    -406.1120971     t=    19098.2
Qu       6652 E=     -397.9995277792 steps=  508 RMS= 0.91401E-03 Markov E=    -406.1120971     t=    19099.7
Qu       6653 E=     -401.2557946721 steps=  404 RMS= 0.87664E-03 Markov E=    -406.1120971     t=    19100.8
Qu       6654 E=     -406.1120999720 steps=  462 RMS= 0.68610E-03 Markov E=    -406.1120971     t=    19102.1
Qu       6655 E=     -406.1120925208 steps=  376 RMS= 0.69207E-03 Markov E=    -406.1121000     t=    19103.1
Qu       6656 E=     -400.0480755584 steps=  426 RMS= 0.79768E-03 Markov E=    -406.1120925     t=    19104.3
Qu       6657 E=     -392.4683985345 steps=  855 RMS= 0.90531E-03 Markov E=    -406.1120925     t=    19107.4
Qu       6658 E=     -382.2529426044 steps=  946 RMS= 0.85417E-03 Markov E=    -406.1120925     t=    19111.0
Qu       6659 E=     -373.2413912250 steps=  767 RMS= 0.83639E-03 Markov E=    -406.1120925     t=    19113.5
Qu       6660 E=     -391.8327447085 steps=  840 RMS= 0.92015E-03 Markov E=    -406.1120925     t=    19116.5
Qu       6661 E=     -406.1120992434 steps=  587 RMS= 0.99104E-03 Markov E=    -406.1120925     t=    19118.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6662  did not converge
Qu       6662 E=   419764.0711124075 steps= 7662 RMS= 0.10763E-02 Markov E=    -406.1120992     t=    19152.6
Qu       6663 E=     -383.1588564153 steps=  616 RMS= 0.97264E-03 Markov E=    -406.1120992     t=    19154.6
Qu       6664 E=     -399.8776315760 steps=  389 RMS= 0.72599E-03 Markov E=    -406.1120992     t=    19155.7
Qu       6665 E=     -400.1439119923 steps=  832 RMS= 0.91793E-03 Markov E=    -406.1120992     t=    19158.7
Qu       6666 E=     -374.3841021339 steps=  706 RMS= 0.91030E-03 Markov E=    -406.1120992     t=    19160.9
WARNING - Quench    6667  did not converge
Qu       6667 E=   406039.7126744079 steps=10000 RMS= 0.57570     Markov E=    -406.1120992     t=    19206.2
Qu       6668 E=     -399.2637520875 steps=  667 RMS= 0.97332E-03 Markov E=    -406.1120992     t=    19208.4
Qu       6669 E=     -382.5336088215 steps=  731 RMS= 0.85672E-03 Markov E=    -406.1120992     t=    19211.0
Qu       6670 E=     -406.1120900655 steps=  384 RMS= 0.91456E-03 Markov E=    -406.1120992     t=    19212.0
Qu       6671 E=     -382.3444227119 steps=  867 RMS= 0.44822E-03 Markov E=    -406.1120901     t=    19215.1
Qu       6672 E=     -379.6885100719 steps=  782 RMS= 0.60943E-03 Markov E=    -406.1120901     t=    19217.9
WARNING - Quench    6673  did not converge
Qu       6673 E=   968838.0232810570 steps=10000 RMS=  2.9279     Markov E=    -406.1120901     t=    19263.5
Qu       6674 E=     -406.1120857372 steps=  453 RMS= 0.95157E-03 Markov E=    -406.1120901     t=    19264.8
Qu       6675 E=     -406.1121007442 steps=  457 RMS= 0.91143E-03 Markov E=    -406.1120857     t=    19266.1
Qu       6676 E=     -400.0481128684 steps=  424 RMS= 0.99425E-03 Markov E=    -406.1121007     t=    19267.3
Qu       6677 E=     -399.2637401978 steps=  836 RMS= 0.76943E-03 Markov E=    -400.0481129     t=    19270.3
Qu       6678 E=     -404.7861908919 steps=  395 RMS= 0.99912E-03 Markov E=    -400.0481129     t=    19271.3
Qu       6679 E=     -406.1120930614 steps=  408 RMS= 0.93393E-03 Markov E=    -404.7861909     t=    19272.4
Qu       6680 E=     -393.8968031650 steps=  532 RMS= 0.91273E-03 Markov E=    -406.1120931     t=    19274.1
Qu       6681 E=     -398.9524996357 steps=  461 RMS= 0.98475E-03 Markov E=    -406.1120931     t=    19275.4
Qu       6682 E=     -389.0177008973 steps=  739 RMS= 0.96222E-03 Markov E=    -406.1120931     t=    19277.9
Qu       6683 E=     -406.1120949639 steps=  523 RMS= 0.97141E-03 Markov E=    -406.1120931     t=    19279.5
Qu       6684 E=     -404.7862049483 steps=  400 RMS= 0.74308E-03 Markov E=    -406.1120950     t=    19280.6
Qu       6685 E=     -404.7861993651 steps=  413 RMS= 0.90912E-03 Markov E=    -406.1120950     t=    19281.7
Qu       6686 E=     -397.5870530516 steps=  421 RMS= 0.92574E-03 Markov E=    -404.7861994     t=    19282.9
Qu       6687 E=     -395.3543901968 steps=  588 RMS= 0.84645E-03 Markov E=    -404.7861994     t=    19284.7
Qu       6688 E=     -395.2231887974 steps=  522 RMS= 0.97665E-03 Markov E=    -404.7861994     t=    19286.4
Qu       6689 E=     -394.5945401357 steps=  712 RMS= 0.70891E-03 Markov E=    -404.7861994     t=    19288.8
Qu       6690 E=     -402.5535752854 steps=  467 RMS= 0.93942E-03 Markov E=    -404.7861994     t=    19290.1
Qu       6691 E=     3276.5644859702 steps=  769 RMS= 0.92707E-03 Markov E=    -404.7861994     t=    19292.8
Qu       6692 E=     -389.5058730861 steps=  598 RMS= 0.83670E-03 Markov E=    -404.7861994     t=    19294.8
Qu       6693 E=     -393.8664575536 steps=  887 RMS= 0.75621E-03 Markov E=    -404.7861994     t=    19298.0
Qu       6694 E=     -374.0917008738 steps=  584 RMS= 0.95948E-03 Markov E=    -404.7861994     t=    19299.8
Qu       6695 E=     -376.2225330065 steps=  596 RMS= 0.69113E-03 Markov E=    -404.7861994     t=    19301.7
Qu       6696 E=     -399.6092192995 steps=  477 RMS= 0.98469E-03 Markov E=    -404.7861994     t=    19303.1
Qu       6697 E=     -406.1120724035 steps=  709 RMS= 0.98818E-03 Markov E=    -404.7861994     t=    19305.5
Qu       6698 E=     -401.2449407822 steps=  436 RMS= 0.85977E-03 Markov E=    -406.1120724     t=    19306.7
Qu       6699 E=     -374.2897068960 steps=  721 RMS= 0.94654E-03 Markov E=    -406.1120724     t=    19309.1
Qu       6700 E=     -386.6024345561 steps=  766 RMS= 0.99420E-03 Markov E=    -406.1120724     t=    19311.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu       6701 E=     -393.9862588945 steps=  703 RMS= 0.97272E-03 Markov E=    -406.1120724     t=    19314.3
Qu       6702 E=     -400.0481089994 steps=  420 RMS= 0.99564E-03 Markov E=    -406.1120724     t=    19315.5
Qu       6703 E=     -406.1120928320 steps=  399 RMS= 0.84516E-03 Markov E=    -406.1120724     t=    19316.6
Qu       6704 E=     -389.5498670547 steps=  474 RMS= 0.86566E-03 Markov E=    -406.1120928     t=    19317.9
Qu       6705 E=     -363.9230068242 steps=  595 RMS= 0.95054E-03 Markov E=    -406.1120928     t=    19319.8
Qu       6706 E=     -396.6130896686 steps=  711 RMS= 0.86284E-03 Markov E=    -406.1120928     t=    19322.2
Qu       6707 E=     -399.4356099786 steps=  625 RMS= 0.98455E-03 Markov E=    -406.1120928     t=    19324.3
Qu       6708 E=     -406.1120733645 steps=  348 RMS= 0.96653E-03 Markov E=    -406.1120928     t=    19325.2
Qu       6709 E=     -406.1120978852 steps=  405 RMS= 0.91752E-03 Markov E=    -406.1120734     t=    19326.3
Qu       6710 E=     -399.2637480026 steps=  737 RMS= 0.82383E-03 Markov E=    -406.1120979     t=    19328.8
Qu       6711 E=     -386.7466882718 steps=  502 RMS= 0.85176E-03 Markov E=    -406.1120979     t=    19330.3
Qu       6712 E=     -406.1120943470 steps=  684 RMS= 0.99007E-03 Markov E=    -406.1120979     t=    19332.6
Qu       6713 E=     -398.9524524310 steps=  730 RMS= 0.99688E-03 Markov E=    -406.1120943     t=    19335.0
Qu       6714 E=     -406.1120853211 steps=  359 RMS= 0.85912E-03 Markov E=    -406.1120943     t=    19336.0
Qu       6715 E=     -400.0481064440 steps=  413 RMS= 0.82728E-03 Markov E=    -406.1120853     t=    19337.1
Qu       6716 E=     -406.1121016785 steps=  499 RMS= 0.78313E-03 Markov E=    -406.1120853     t=    19338.6
Qu       6717 E=     -402.0106817291 steps=  375 RMS= 0.84932E-03 Markov E=    -406.1121017     t=    19339.6
WARNING - Quench    6718  did not converge
Qu       6718 E=  1010252.7049590340 steps=10000 RMS=  1.5185     Markov E=    -406.1121017     t=    19384.0
Qu       6719 E=     -406.1120996643 steps=  663 RMS= 0.64278E-03 Markov E=    -406.1121017     t=    19386.2
Qu       6720 E=     -381.6875125108 steps=  860 RMS= 0.79487E-03 Markov E=    -406.1120997     t=    19389.2
Qu       6721 E=     -397.3947185254 steps=  623 RMS= 0.94033E-03 Markov E=    -406.1120997     t=    19391.2
Qu       6722 E=     -394.3979528277 steps=  670 RMS= 0.87984E-03 Markov E=    -406.1120997     t=    19393.5
Qu       6723 E=     -400.0481055826 steps=  421 RMS= 0.74417E-03 Markov E=    -406.1120997     t=    19394.7
Qu       6724 E=     -406.1120967917 steps=  587 RMS= 0.84442E-03 Markov E=    -406.1120997     t=    19396.6
Qu       6725 E=     -401.2557865511 steps=  709 RMS= 0.78434E-03 Markov E=    -406.1120968     t=    19399.0
Qu       6726 E=     -389.5496331998 steps=  784 RMS= 0.86556E-03 Markov E=    -406.1120968     t=    19401.7
Qu       6727 E=     -400.0481054201 steps=  387 RMS= 0.93325E-03 Markov E=    -406.1120968     t=    19402.8
Qu       6728 E=     -406.1121012081 steps=  502 RMS= 0.97977E-03 Markov E=    -406.1120968     t=    19404.3
Qu       6729 E=     -397.3998775113 steps=  748 RMS= 0.73673E-03 Markov E=    -406.1121012     t=    19406.9
Qu       6730 E=     -406.1120764172 steps=  477 RMS= 0.94106E-03 Markov E=    -406.1121012     t=    19408.3
Qu       6731 E=     -376.8737584885 steps=  808 RMS= 0.87298E-03 Markov E=    -406.1120764     t=    19411.2
Qu       6732 E=     -406.1120080243 steps=  515 RMS= 0.96861E-03 Markov E=    -406.1120764     t=    19412.8
Qu       6733 E=     -406.1120917403 steps=  606 RMS= 0.99794E-03 Markov E=    -406.1120080     t=    19414.8
Qu       6734 E=     -404.7861956338 steps=  428 RMS= 0.97745E-03 Markov E=    -406.1120917     t=    19416.0
Qu       6735 E=     -398.9543800200 steps=  506 RMS= 0.66240E-03 Markov E=    -404.7861956     t=    19417.5
Qu       6736 E=     -398.9543424892 steps=  397 RMS= 0.86806E-03 Markov E=    -404.7861956     t=    19418.6
Qu       6737 E=     -399.2635861597 steps=  719 RMS= 0.42540E-03 Markov E=    -398.9543425     t=    19421.1
Qu       6738 E=     -406.1120854316 steps=  473 RMS= 0.97392E-03 Markov E=    -399.2635862     t=    19422.5
Qu       6739 E=     -406.1120720438 steps=  349 RMS= 0.94647E-03 Markov E=    -406.1120854     t=    19423.4
Qu       6740 E=     -382.7402246242 steps=  736 RMS= 0.93487E-03 Markov E=    -406.1120720     t=    19426.0
Qu       6741 E=     -379.3717654217 steps=  495 RMS= 0.99260E-03 Markov E=    -406.1120720     t=    19427.4
Qu       6742 E=     -406.1120903650 steps=  534 RMS= 0.90984E-03 Markov E=    -406.1120720     t=    19429.0
Qu       6743 E=     -406.1120943872 steps=  441 RMS= 0.93608E-03 Markov E=    -406.1120904     t=    19430.3
Qu       6744 E=     -398.9525257743 steps=  513 RMS= 0.81203E-03 Markov E=    -406.1120944     t=    19431.8
Qu       6745 E=     -404.7862186189 steps=  497 RMS= 0.97056E-03 Markov E=    -406.1120944     t=    19433.3
Qu       6746 E=     -384.5438618675 steps=  710 RMS= 0.85349E-03 Markov E=    -406.1120944     t=    19435.7
Qu       6747 E=     -375.3288626187 steps=  571 RMS= 0.87936E-03 Markov E=    -406.1120944     t=    19437.5
Qu       6748 E=     -401.2558001796 steps=  455 RMS= 0.98644E-03 Markov E=    -406.1120944     t=    19438.8
Qu       6749 E=     -406.1120863999 steps=  457 RMS= 0.80615E-03 Markov E=    -406.1120944     t=    19440.0
Qu       6750 E=     -404.7862155252 steps=  413 RMS= 0.94973E-03 Markov E=    -406.1120864     t=    19441.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       6751 E=     -388.0634079615 steps=  619 RMS= 0.97974E-03 Markov E=    -404.7862155     t=    19443.1
Qu       6752 E=     -398.1466109237 steps=  596 RMS= 0.95383E-03 Markov E=    -404.7862155     t=    19445.0
Qu       6753 E=     -378.7524977835 steps= 1175 RMS= 0.89781E-03 Markov E=    -404.7862155     t=    19449.3
Qu       6754 E=     -397.1693031904 steps=  783 RMS= 0.96891E-03 Markov E=    -404.7862155     t=    19452.0
Qu       6755 E=     -401.2926638809 steps=  449 RMS= 0.97343E-03 Markov E=    -404.7862155     t=    19453.2
Qu       6756 E=     -393.4440602233 steps=  736 RMS= 0.84304E-03 Markov E=    -404.7862155     t=    19455.8
Qu       6757 E=     -392.2166222763 steps=  726 RMS= 0.75268E-03 Markov E=    -404.7862155     t=    19458.3
Qu       6758 E=     -399.9936450895 steps=  458 RMS= 0.85202E-03 Markov E=    -404.7862155     t=    19459.6
Qu       6759 E=     -400.7865792151 steps=  474 RMS= 0.76847E-03 Markov E=    -404.7862155     t=    19461.0
Qu       6760 E=     -395.9494868325 steps=  477 RMS= 0.95038E-03 Markov E=    -400.7865792     t=    19462.4
Qu       6761 E=     -393.6455216881 steps=  810 RMS= 0.84888E-03 Markov E=    -400.7865792     t=    19465.2
Qu       6762 E=     -404.3496434049 steps=  569 RMS= 0.90981E-03 Markov E=    -400.7865792     t=    19467.0
Qu       6763 E=     -378.3612021536 steps= 1583 RMS= 0.54871E-03 Markov E=    -404.3496434     t=    19473.1
Qu       6764 E=     -398.6883522036 steps=  458 RMS= 0.92264E-03 Markov E=    -404.3496434     t=    19474.4
Qu       6765 E=     -392.3551284679 steps=  414 RMS= 0.93549E-03 Markov E=    -404.3496434     t=    19475.5
Qu       6766 E=     -394.7236960313 steps=  488 RMS= 0.89476E-03 Markov E=    -404.3496434     t=    19476.9
Qu       6767 E=     -398.3578585600 steps=  383 RMS= 0.97187E-03 Markov E=    -404.3496434     t=    19478.0
Qu       6768 E=     -396.6812118746 steps=  447 RMS= 0.99314E-03 Markov E=    -404.3496434     t=    19479.2
Qu       6769 E=     -400.8696042363 steps=  521 RMS= 0.95834E-03 Markov E=    -404.3496434     t=    19480.8
Qu       6770 E=     -405.7181551297 steps=  504 RMS= 0.82715E-03 Markov E=    -404.3496434     t=    19482.3
Qu       6771 E=     3327.8596318142 steps=  722 RMS= 0.91374E-03 Markov E=    -405.7181551     t=    19484.9
Qu       6772 E=     -385.7013590938 steps=  862 RMS= 0.91278E-03 Markov E=    -405.7181551     t=    19487.9
Qu       6773 E=     -399.4529883384 steps=  495 RMS= 0.86178E-03 Markov E=    -405.7181551     t=    19489.4
Qu       6774 E=     -405.7181422125 steps=  403 RMS= 0.99952E-03 Markov E=    -405.7181551     t=    19490.5
Qu       6775 E=     -405.7181349311 steps=  463 RMS= 0.99905E-03 Markov E=    -405.7181422     t=    19491.8
Qu       6776 E=     -405.7181452749 steps=  514 RMS= 0.87264E-03 Markov E=    -405.7181349     t=    19493.4
Qu       6777 E=     -398.7544587285 steps=  762 RMS= 0.99752E-03 Markov E=    -405.7181453     t=    19496.0
Qu       6778 E=     -405.7181605661 steps= 1203 RMS= 0.77242E-03 Markov E=    -405.7181453     t=    19500.5
Qu       6779 E=     -405.7181078122 steps=  515 RMS= 0.90512E-03 Markov E=    -405.7181606     t=    19502.1
Qu       6780 E=     -387.2269544035 steps=  825 RMS= 0.83339E-03 Markov E=    -405.7181078     t=    19504.9
Qu       6781 E=     -405.7181400326 steps=  386 RMS= 0.91544E-03 Markov E=    -405.7181078     t=    19505.9
Qu       6782 E=     -379.5944736914 steps=  655 RMS= 0.78952E-03 Markov E=    -405.7181400     t=    19508.1
Qu       6783 E=     -396.6992102967 steps=  519 RMS= 0.99181E-03 Markov E=    -405.7181400     t=    19509.6
Qu       6784 E=     -405.7181259731 steps=  358 RMS= 0.93267E-03 Markov E=    -405.7181400     t=    19510.6
Qu       6785 E=     -393.8220474850 steps=  843 RMS= 0.91601E-03 Markov E=    -405.7181260     t=    19513.5
Qu       6786 E=     -405.7181394991 steps=  352 RMS= 0.90364E-03 Markov E=    -405.7181260     t=    19514.4
Qu       6787 E=     -399.4529811522 steps=  403 RMS= 0.85299E-03 Markov E=    -405.7181395     t=    19515.5
Qu       6788 E=     -397.0881100305 steps=  391 RMS= 0.97523E-03 Markov E=    -405.7181395     t=    19516.5
Qu       6789 E=     -399.4529717865 steps=  400 RMS= 0.93009E-03 Markov E=    -405.7181395     t=    19517.6
Qu       6790 E=     -405.7181517407 steps=  497 RMS= 0.83954E-03 Markov E=    -405.7181395     t=    19519.1
Qu       6791 E=     -405.7181082959 steps=  576 RMS= 0.98024E-03 Markov E=    -405.7181517     t=    19520.9
Qu       6792 E=     -405.7181276083 steps=  609 RMS= 0.94069E-03 Markov E=    -405.7181083     t=    19522.8
Qu       6793 E=     -405.7181452384 steps=  381 RMS= 0.91200E-03 Markov E=    -405.7181276     t=    19523.8
Qu       6794 E=     -381.2915637910 steps=  921 RMS= 0.78638E-03 Markov E=    -405.7181452     t=    19527.1
Qu       6795 E=     -397.5448478284 steps=  425 RMS= 0.87604E-03 Markov E=    -405.7181452     t=    19528.3
Qu       6796 E=     -405.7181548008 steps=  595 RMS= 0.75873E-03 Markov E=    -405.7181452     t=    19530.2
Qu       6797 E=     -397.1599785311 steps=  667 RMS= 0.99835E-03 Markov E=    -405.7181548     t=    19532.4
Qu       6798 E=     -371.3520168500 steps=  553 RMS= 0.56938E-03 Markov E=    -405.7181548     t=    19534.1
Qu       6799 E=     -382.2827684607 steps=  959 RMS= 0.97999E-03 Markov E=    -405.7181548     t=    19537.6
Qu       6800 E=     -381.5379417052 steps=  922 RMS= 0.92612E-03 Markov E=    -405.7181548     t=    19540.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       6801 E=     -399.4529412466 steps=  372 RMS= 0.91126E-03 Markov E=    -405.7181548     t=    19541.9
Qu       6802 E=     -402.5578166703 steps=  746 RMS= 0.71078E-03 Markov E=    -405.7181548     t=    19544.4
Qu       6803 E=     -389.8596403007 steps=  480 RMS= 0.99749E-03 Markov E=    -405.7181548     t=    19545.8
Qu       6804 E=     -380.2995701612 steps=  676 RMS= 0.95391E-03 Markov E=    -405.7181548     t=    19548.0
Qu       6805 E=     -405.7181159226 steps=  651 RMS= 0.98522E-03 Markov E=    -405.7181548     t=    19550.1
Qu       6806 E=     -370.3034265176 steps=  889 RMS= 0.78784E-03 Markov E=    -405.7181159     t=    19553.3
Qu       6807 E=     -391.7466689239 steps=  538 RMS= 0.90294E-03 Markov E=    -405.7181159     t=    19555.0
Qu       6808 E=     -394.7565373427 steps=  729 RMS= 0.77489E-03 Markov E=    -405.7181159     t=    19557.5
Qu       6809 E=     -399.4529770841 steps=  411 RMS= 0.80896E-03 Markov E=    -405.7181159     t=    19558.6
Qu       6810 E=     -379.3810520156 steps=  590 RMS= 0.93360E-03 Markov E=    -405.7181159     t=    19560.5
Qu       6811 E=     -385.9579724500 steps=  795 RMS= 0.96493E-03 Markov E=    -405.7181159     t=    19563.2
Qu       6812 E=     -399.4529767579 steps=  685 RMS= 0.68163E-03 Markov E=    -405.7181159     t=    19565.5
Qu       6813 E=     -399.4529755340 steps=  423 RMS= 0.99273E-03 Markov E=    -405.7181159     t=    19566.7
Qu       6814 E=     -403.8542192827 steps=  401 RMS= 0.99562E-03 Markov E=    -405.7181159     t=    19567.7
Qu       6815 E=     -383.9262607919 steps= 1136 RMS= 0.92580E-03 Markov E=    -405.7181159     t=    19572.1
Qu       6816 E=     -377.3409361121 steps=  517 RMS= 0.99141E-03 Markov E=    -405.7181159     t=    19573.6
Qu       6817 E=     -405.7181374730 steps=  674 RMS= 0.99159E-03 Markov E=    -405.7181159     t=    19575.8
Qu       6818 E=     -386.6401313481 steps=  584 RMS= 0.98798E-03 Markov E=    -405.7181375     t=    19577.7
Qu       6819 E=     -402.6219187204 steps=  433 RMS= 0.93038E-03 Markov E=    -405.7181375     t=    19578.9
Qu       6820 E=     -396.6031526018 steps=  503 RMS= 0.84016E-03 Markov E=    -402.6219187     t=    19580.4
Qu       6821 E=     -374.3108274549 steps=  844 RMS= 0.86808E-03 Markov E=    -402.6219187     t=    19583.4
Qu       6822 E=     -387.8556895914 steps=  507 RMS= 0.80323E-03 Markov E=    -402.6219187     t=    19584.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6823  did not converge
Qu       6823 E=  1750490.0393407890 steps= 7763 RMS= 0.28797E-01 Markov E=    -402.6219187     t=    19619.9
Qu       6824 E=     2098.3804770115 steps=  786 RMS= 0.91464E-03 Markov E=    -402.6219187     t=    19622.6
Qu       6825 E=     -398.9691752092 steps=  413 RMS= 0.93535E-03 Markov E=    -402.6219187     t=    19623.8
Qu       6826 E=     -390.3340407659 steps=  524 RMS= 0.80330E-03 Markov E=    -398.9691752     t=    19625.3
Qu       6827 E=     -398.2571429471 steps=  703 RMS= 0.87512E-03 Markov E=    -398.9691752     t=    19627.7
Qu       6828 E=     -391.4828753487 steps=  741 RMS= 0.81280E-03 Markov E=    -398.9691752     t=    19630.3
Qu       6829 E=     -391.3232256538 steps=  643 RMS= 0.96745E-03 Markov E=    -398.9691752     t=    19632.3
Qu       6830 E=     -386.9094540731 steps= 1178 RMS= 0.77124E-03 Markov E=    -398.9691752     t=    19636.7
Qu       6831 E=     -398.1589997160 steps=  431 RMS= 0.79257E-03 Markov E=    -398.9691752     t=    19637.9
Qu       6832 E=     -398.1590012919 steps=  566 RMS= 0.94158E-03 Markov E=    -398.1589997     t=    19639.7
Qu       6833 E=     -399.2776543103 steps=  733 RMS= 0.99693E-03 Markov E=    -398.1590013     t=    19642.2
Qu       6834 E=     -383.7375198821 steps=  680 RMS= 0.92952E-03 Markov E=    -399.2776543     t=    19644.4
Qu       6835 E=     2091.1265916809 steps=  619 RMS= 0.77400E-03 Markov E=    -399.2776543     t=    19646.5
Qu       6836 E=     -394.4144277644 steps=  420 RMS= 0.97798E-03 Markov E=    -399.2776543     t=    19647.7
Qu       6837 E=     -392.9249649362 steps=  646 RMS= 0.96242E-03 Markov E=    -399.2776543     t=    19649.8
Qu       6838 E=     -389.0304697962 steps=  940 RMS= 0.88633E-03 Markov E=    -399.2776543     t=    19653.4
Qu       6839 E=     -399.2776420679 steps=  595 RMS= 0.88217E-03 Markov E=    -399.2776543     t=    19655.2
Qu       6840 E=     -387.0526724210 steps=  475 RMS= 0.88509E-03 Markov E=    -399.2776421     t=    19656.6
Qu       6841 E=     -375.2267642087 steps=  715 RMS= 0.72587E-03 Markov E=    -399.2776421     t=    19658.9
Qu       6842 E=     -399.2776086438 steps=  530 RMS= 0.98067E-03 Markov E=    -399.2776421     t=    19660.5
Qu       6843 E=     -374.6044458535 steps=  713 RMS= 0.97534E-03 Markov E=    -399.2776086     t=    19663.0
Qu       6844 E=     -399.2776425748 steps=  486 RMS= 0.94177E-03 Markov E=    -399.2776086     t=    19664.4
Qu       6845 E=     -399.2776521123 steps=  378 RMS= 0.87128E-03 Markov E=    -399.2776426     t=    19665.4
Qu       6846 E=     -397.4549630443 steps=  880 RMS= 0.88038E-03 Markov E=    -399.2776521     t=    19668.6
Qu       6847 E=     -397.4549657390 steps=  460 RMS= 0.88409E-03 Markov E=    -397.4549630     t=    19669.9
Qu       6848 E=     -400.5008268272 steps=  856 RMS= 0.96874E-03 Markov E=    -397.4549657     t=    19672.9
Qu       6849 E=     -396.4005729296 steps=  780 RMS= 0.91649E-03 Markov E=    -400.5008268     t=    19675.6
Qu       6850 E=     -400.1982710992 steps=  668 RMS= 0.92526E-03 Markov E=    -400.5008268     t=    19677.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu       6851 E=     -393.0503189538 steps=  772 RMS= 0.94156E-03 Markov E=    -400.1982711     t=    19680.4
Qu       6852 E=     -379.4899741414 steps=  696 RMS= 0.78843E-03 Markov E=    -400.1982711     t=    19682.7
Qu       6853 E=     -400.1982900978 steps=  565 RMS= 0.88541E-03 Markov E=    -400.1982711     t=    19684.4
Qu       6854 E=     -400.1982834793 steps=  823 RMS= 0.79181E-03 Markov E=    -400.1982901     t=    19687.2
Qu       6855 E=     -400.1982856877 steps= 1141 RMS= 0.99579E-03 Markov E=    -400.1982835     t=    19691.2
Qu       6856 E=     -397.4954994017 steps=  628 RMS= 0.94155E-03 Markov E=    -400.1982857     t=    19693.3
Qu       6857 E=     -392.8382441808 steps=  513 RMS= 0.87140E-03 Markov E=    -397.4954994     t=    19694.8
Qu       6858 E=     -386.6676504979 steps=  535 RMS= 0.95092E-03 Markov E=    -397.4954994     t=    19696.3
Qu       6859 E=     -397.4954946701 steps=  667 RMS= 0.76129E-03 Markov E=    -397.4954994     t=    19698.5
Qu       6860 E=     -398.0004549916 steps=  379 RMS= 0.94798E-03 Markov E=    -397.4954947     t=    19699.5
Qu       6861 E=     3305.7773655466 steps=  793 RMS= 0.53122E-03 Markov E=    -398.0004550     t=    19702.3
Qu       6862 E=     -398.0004282026 steps=  428 RMS= 0.96569E-03 Markov E=    -398.0004550     t=    19703.4
Qu       6863 E=     -397.4954852179 steps=  680 RMS= 0.93628E-03 Markov E=    -398.0004282     t=    19705.7
Qu       6864 E=     -379.6412423306 steps=  714 RMS= 0.93464E-03 Markov E=    -398.0004282     t=    19708.0
Qu       6865 E=     2082.6046270205 steps=  510 RMS= 0.83067E-03 Markov E=    -398.0004282     t=    19709.5
Qu       6866 E=     -382.6614197678 steps= 1372 RMS= 0.81568E-03 Markov E=    -398.0004282     t=    19714.5
Qu       6867 E=   416285.9205055721 steps= 7670 RMS= 0.97362E-03 Markov E=    -398.0004282     t=    19747.7
Qu       6868 E=     -395.0686736442 steps=  668 RMS= 0.81952E-03 Markov E=    -398.0004282     t=    19750.0
Qu       6869 E=     -391.1300567567 steps=  465 RMS= 0.85590E-03 Markov E=    -398.0004282     t=    19751.3
Qu       6870 E=     -376.4024715827 steps= 1101 RMS= 0.81426E-03 Markov E=    -398.0004282     t=    19755.3
Qu       6871 E=     -395.0686628691 steps=  583 RMS= 0.64436E-03 Markov E=    -398.0004282     t=    19757.1
Qu       6872 E=     -395.0686939579 steps=  456 RMS= 0.90915E-03 Markov E=    -395.0686629     t=    19758.4
Qu       6873 E=     -398.0004588912 steps=  595 RMS= 0.90178E-03 Markov E=    -395.0686940     t=    19760.3
Qu       6874 E=     -398.0002771427 steps=  844 RMS= 0.75103E-03 Markov E=    -398.0004589     t=    19763.4
Qu       6875 E=     -382.0440268787 steps=  861 RMS= 0.87575E-03 Markov E=    -398.0002771     t=    19766.3
Qu       6876 E=     -377.9604637437 steps=  598 RMS= 0.80139E-03 Markov E=    -398.0002771     t=    19768.2
Qu       6877 E=     -389.4064325432 steps=  505 RMS= 0.98089E-03 Markov E=    -398.0002771     t=    19769.7
Qu       6878 E=     -395.8843600993 steps=  767 RMS= 0.58620E-03 Markov E=    -398.0002771     t=    19772.4
Qu       6879 E=     -393.3380319962 steps=  655 RMS= 0.96205E-03 Markov E=    -398.0002771     t=    19774.5
Qu       6880 E=     -401.2622393311 steps= 1075 RMS= 0.88478E-03 Markov E=    -398.0002771     t=    19778.4
Qu       6881 E=     -386.5507765717 steps=  823 RMS= 0.97630E-03 Markov E=    -401.2622393     t=    19781.2
Qu       6882 E=     -393.0504092749 steps=  670 RMS= 0.62617E-03 Markov E=    -401.2622393     t=    19783.4
Qu       6883 E=     -400.1282731722 steps=  431 RMS= 0.86024E-03 Markov E=    -401.2622393     t=    19784.6
Qu       6884 E=     -397.7014176585 steps=  392 RMS= 0.90487E-03 Markov E=    -400.1282732     t=    19785.6
Qu       6885 E=     -398.9133296327 steps=  675 RMS= 0.93263E-03 Markov E=    -400.1282732     t=    19787.8
Qu       6886 E=     -387.1418847109 steps=  639 RMS= 0.96231E-03 Markov E=    -400.1282732     t=    19789.8
Qu       6887 E=     -400.1282794805 steps=  456 RMS= 0.80099E-03 Markov E=    -400.1282732     t=    19791.1
Qu       6888 E=     -387.1320734760 steps=  658 RMS= 0.96370E-03 Markov E=    -400.1282795     t=    19793.2
Qu       6889 E=     -400.1282588786 steps=  702 RMS= 0.91835E-03 Markov E=    -400.1282795     t=    19795.5
Qu       6890 E=     -395.7174565077 steps=  676 RMS= 0.90273E-03 Markov E=    -400.1282589     t=    19797.7
Qu       6891 E=     -393.1254369258 steps=  859 RMS= 0.90051E-03 Markov E=    -400.1282589     t=    19800.6
Qu       6892 E=     -400.1282711654 steps=  449 RMS= 0.95576E-03 Markov E=    -400.1282589     t=    19801.9
Qu       6893 E=     -387.3698565077 steps=  975 RMS= 0.99492E-03 Markov E=    -400.1282712     t=    19805.4
Qu       6894 E=     -401.2622186427 steps=  497 RMS= 0.90794E-03 Markov E=    -400.1282712     t=    19806.9
Qu       6895 E=     -401.2622230963 steps=  631 RMS= 0.99282E-03 Markov E=    -401.2622186     t=    19809.0
Qu       6896 E=     -384.8444418898 steps=  865 RMS= 0.94228E-03 Markov E=    -401.2622231     t=    19812.0
Qu       6897 E=     -391.1717671930 steps=  436 RMS= 0.95397E-03 Markov E=    -401.2622231     t=    19813.2
Qu       6898 E=     -401.2622286592 steps=  444 RMS= 0.81135E-03 Markov E=    -401.2622231     t=    19814.4
Qu       6899 E=     -401.2622344150 steps=  511 RMS= 0.88762E-03 Markov E=    -401.2622287     t=    19815.9
Qu       6900 E=     -397.6567080577 steps=  815 RMS= 0.95095E-03 Markov E=    -401.2622344     t=    19818.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       6901 E=     -398.7881084078 steps=  492 RMS= 0.96107E-03 Markov E=    -401.2622344     t=    19820.2
Qu       6902 E=     -377.6715604072 steps=  872 RMS= 0.78692E-03 Markov E=    -401.2622344     t=    19823.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6903  did not converge
Qu       6903 E=   416775.6190904164 steps= 7151 RMS= 0.24859E-02 Markov E=    -401.2622344     t=    19854.8
Qu       6904 E=     -401.2621747038 steps=  499 RMS= 0.97852E-03 Markov E=    -401.2622344     t=    19856.3
Qu       6905 E=     -391.1153003645 steps=  504 RMS= 0.72754E-03 Markov E=    -401.2621747     t=    19857.8
Qu       6906 E=     -399.4643027065 steps=  616 RMS= 0.92375E-03 Markov E=    -401.2621747     t=    19859.7
Qu       6907 E=     -401.2622183441 steps=  467 RMS= 0.90293E-03 Markov E=    -401.2621747     t=    19861.1
Qu       6908 E=     -382.7579763376 steps=  856 RMS= 0.83971E-03 Markov E=    -401.2622183     t=    19863.9
Qu       6909 E=     -389.7865790174 steps=  527 RMS= 0.84661E-03 Markov E=    -401.2622183     t=    19865.5
Qu       6910 E=     -381.6863852209 steps=  827 RMS= 0.98863E-03 Markov E=    -401.2622183     t=    19868.4
Qu       6911 E=     -401.2622240167 steps=  454 RMS= 0.74857E-03 Markov E=    -401.2622183     t=    19869.7
Qu       6912 E=     -399.1484202289 steps=  551 RMS= 0.92762E-03 Markov E=    -401.2622240     t=    19871.3
Qu       6913 E=     -390.1841461503 steps=  431 RMS= 0.82695E-03 Markov E=    -399.1484202     t=    19872.5
Qu       6914 E=     -401.2621597058 steps=  427 RMS= 0.97156E-03 Markov E=    -399.1484202     t=    19873.7
Qu       6915 E=     -382.4677187553 steps=  862 RMS= 0.97919E-03 Markov E=    -401.2621597     t=    19876.6
Qu       6916 E=     -385.2769163313 steps=  914 RMS= 0.95256E-03 Markov E=    -401.2621597     t=    19879.7
Qu       6917 E=     -396.3213231109 steps=  427 RMS= 0.94546E-03 Markov E=    -401.2621597     t=    19880.9
Qu       6918 E=     -381.2473391077 steps=  778 RMS= 0.92775E-03 Markov E=    -401.2621597     t=    19883.5
Qu       6919 E=     -391.7020207833 steps=  446 RMS= 0.95929E-03 Markov E=    -401.2621597     t=    19884.8
Qu       6920 E=     -390.9562614402 steps=  766 RMS= 0.99662E-03 Markov E=    -401.2621597     t=    19887.4
Qu       6921 E=     -401.2622040278 steps=  627 RMS= 0.90932E-03 Markov E=    -401.2621597     t=    19889.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6922  did not converge
Qu       6922 E=   602044.3351406417 steps= 9486 RMS= 0.18398E-02 Markov E=    -401.2622040     t=    19931.3
Qu       6923 E=     -401.2621390412 steps=  668 RMS= 0.84637E-03 Markov E=    -401.2622040     t=    19933.5
Qu       6924 E=     -371.4415347098 steps=  803 RMS= 0.98753E-03 Markov E=    -401.2621390     t=    19936.2
Qu       6925 E=     -401.2622104035 steps=  424 RMS= 0.95494E-03 Markov E=    -401.2621390     t=    19937.4
Qu       6926 E=     -394.8813619858 steps=  444 RMS= 0.82578E-03 Markov E=    -401.2622104     t=    19938.6
Qu       6927 E=     -401.2621870608 steps=  388 RMS= 0.95877E-03 Markov E=    -401.2622104     t=    19939.7
Qu       6928 E=     -401.2622173424 steps=  438 RMS= 0.94853E-03 Markov E=    -401.2621871     t=    19940.9
Qu       6929 E=     -401.2622112106 steps=  864 RMS= 0.90041E-03 Markov E=    -401.2622173     t=    19943.8
Qu       6930 E=     -401.2622244007 steps=  448 RMS= 0.74192E-03 Markov E=    -401.2622112     t=    19945.1
Qu       6931 E=     -401.2621988328 steps=  770 RMS= 0.87391E-03 Markov E=    -401.2622244     t=    19947.7
Qu       6932 E=     -398.6863904570 steps=  467 RMS= 0.99338E-03 Markov E=    -401.2621988     t=    19949.0
Qu       6933 E=     -399.4483813556 steps= 1241 RMS= 0.77121E-03 Markov E=    -401.2621988     t=    19953.5
Qu       6934 E=     -376.9117886713 steps=  787 RMS= 0.78526E-03 Markov E=    -399.4483814     t=    19956.3
Qu       6935 E=     -399.4483276497 steps=  621 RMS= 0.94989E-03 Markov E=    -399.4483814     t=    19958.3
Qu       6936 E=     -388.9717829206 steps= 1061 RMS= 0.75046E-03 Markov E=    -399.4483276     t=    19962.1
Qu       6937 E=     -396.5586937458 steps=  500 RMS= 0.77246E-03 Markov E=    -399.4483276     t=    19963.6
Qu       6938 E=     -397.2118899311 steps=  427 RMS= 0.93095E-03 Markov E=    -399.4483276     t=    19964.7
Qu       6939 E=     -399.4483697912 steps=  435 RMS= 0.74055E-03 Markov E=    -399.4483276     t=    19965.9
Qu       6940 E=     -400.1282802345 steps=  758 RMS= 0.78596E-03 Markov E=    -399.4483698     t=    19968.5
Qu       6941 E=     -395.3823358334 steps=  456 RMS= 0.95802E-03 Markov E=    -400.1282802     t=    19969.7
Qu       6942 E=     -382.6314899559 steps= 1068 RMS= 0.65156E-03 Markov E=    -400.1282802     t=    19973.4
Qu       6943 E=     -381.3058386385 steps=  890 RMS= 0.80253E-03 Markov E=    -400.1282802     t=    19976.3
Qu       6944 E=     -400.1282391922 steps=  360 RMS= 0.99486E-03 Markov E=    -400.1282802     t=    19977.2
Qu       6945 E=   147611.3614246490 steps= 3846 RMS= 0.98621E-03 Markov E=    -400.1282392     t=    19993.8
Qu       6946 E=     -374.9850003750 steps= 1246 RMS= 0.91678E-03 Markov E=    -400.1282392     t=    19998.3
Qu       6947 E=     -385.4957137288 steps=  795 RMS= 0.87843E-03 Markov E=    -400.1282392     t=    20001.1
Qu       6948 E=     -395.7898128368 steps=  407 RMS= 0.97492E-03 Markov E=    -400.1282392     t=    20002.2
Qu       6949 E=     -399.4483586509 steps=  690 RMS= 0.71458E-03 Markov E=    -400.1282392     t=    20004.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    6950  did not converge
Qu       6950 E=   564379.4408094563 steps= 5765 RMS= 0.12386E-01 Markov E=    -399.4483587     t=    20030.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       6951 E=     -399.4483572882 steps=  419 RMS= 0.84912E-03 Markov E=    -399.4483587     t=    20031.3
WARNING - Quench    6952  did not converge
Qu       6952 E=   388758.5512728381 steps=10000 RMS= 0.46800E-01 Markov E=    -399.4483573     t=    20075.9
Qu       6953 E=     -380.7814851684 steps=  605 RMS= 0.76075E-03 Markov E=    -399.4483573     t=    20077.9
Qu       6954 E=     -368.2894573684 steps=  850 RMS= 0.93893E-03 Markov E=    -399.4483573     t=    20080.8
Qu       6955 E=     -376.8583346611 steps=  687 RMS= 0.98039E-03 Markov E=    -399.4483573     t=    20083.0
Qu       6956 E=     -386.8548352394 steps=  601 RMS= 0.88718E-03 Markov E=    -399.4483573     t=    20084.9
Qu       6957 E=     -399.4483650717 steps=  737 RMS= 0.83174E-03 Markov E=    -399.4483573     t=    20087.4
Qu       6958 E=     -399.4483549095 steps=  394 RMS= 0.85754E-03 Markov E=    -399.4483651     t=    20088.4
Qu       6959 E=     -399.4483760119 steps=  747 RMS= 0.69165E-03 Markov E=    -399.4483549     t=    20091.0
Qu       6960 E=     -398.6470287770 steps=  598 RMS= 0.98113E-03 Markov E=    -399.4483760     t=    20092.9
Qu       6961 E=     -387.8068714398 steps=  540 RMS= 0.97746E-03 Markov E=    -398.6470288     t=    20094.5
Qu       6962 E=     -390.5544723258 steps=  698 RMS= 0.77360E-03 Markov E=    -398.6470288     t=    20096.8
WARNING - Quench    6963  did not converge
Qu       6963 E=   403264.1988201956 steps=10000 RMS= 0.14127E-01 Markov E=    -398.6470288     t=    20140.0
Qu       6964 E=     -394.3045153404 steps=  921 RMS= 0.85235E-03 Markov E=    -398.6470288     t=    20143.4
Qu       6965 E=     -398.1514283971 steps=  576 RMS= 0.94206E-03 Markov E=    -398.6470288     t=    20145.2
Qu       6966 E=     -362.3061987532 steps=  982 RMS= 0.89070E-03 Markov E=    -398.1514284     t=    20148.6
Qu       6967 E=     -394.8823836684 steps=  742 RMS= 0.87967E-03 Markov E=    -398.1514284     t=    20151.1
Qu       6968 E=     -391.9889180437 steps=  575 RMS= 0.77858E-03 Markov E=    -398.1514284     t=    20152.9
Qu       6969 E=     -400.3747711181 steps=  404 RMS= 0.97722E-03 Markov E=    -398.1514284     t=    20153.9
Qu       6970 E=     -379.6872129146 steps=  897 RMS= 0.64016E-03 Markov E=    -400.3747711     t=    20157.2
Qu       6971 E=     -380.5044941889 steps=  546 RMS= 0.92365E-03 Markov E=    -400.3747711     t=    20158.8
Qu       6972 E=     -398.4568617560 steps=  413 RMS= 0.84933E-03 Markov E=    -400.3747711     t=    20159.9
Qu       6973 E=     -385.2034198313 steps=  961 RMS= 0.69259E-03 Markov E=    -398.4568618     t=    20163.2
Qu       6974 E=     -398.4567956318 steps=  384 RMS= 0.99561E-03 Markov E=    -398.4568618     t=    20164.2
Qu       6975 E=     -396.4385059195 steps=  438 RMS= 0.77581E-03 Markov E=    -398.4567956     t=    20165.4
Qu       6976 E=     -394.1772021906 steps=  695 RMS= 0.49375E-03 Markov E=    -398.4567956     t=    20167.7
Qu       6977 E=     -378.7804066067 steps=  772 RMS= 0.93988E-03 Markov E=    -398.4567956     t=    20170.1
Qu       6978 E=     -368.6559049054 steps=  710 RMS= 0.66934E-03 Markov E=    -398.4567956     t=    20172.5
Qu       6979 E=     -400.3747588261 steps=  731 RMS= 0.61290E-03 Markov E=    -398.4567956     t=    20174.9
Qu       6980 E=   416775.6821427908 steps= 9704 RMS= 0.94733E-03 Markov E=    -400.3747588     t=    20217.2
Qu       6981 E=     -392.7983018551 steps=  485 RMS= 0.94667E-03 Markov E=    -400.3747588     t=    20218.6
Qu       6982 E=     -384.3543928699 steps= 1055 RMS= 0.90849E-03 Markov E=    -400.3747588     t=    20222.3
Qu       6983 E=     -379.7012836491 steps=  822 RMS= 0.70315E-03 Markov E=    -400.3747588     t=    20224.9
Qu       6984 E=     -398.0872838679 steps=  467 RMS= 0.91446E-03 Markov E=    -400.3747588     t=    20226.3
Qu       6985 E=     -396.5777408807 steps=  696 RMS= 0.96544E-03 Markov E=    -400.3747588     t=    20228.6
Qu       6986 E=     -396.0417473672 steps=  494 RMS= 0.95644E-03 Markov E=    -400.3747588     t=    20230.1
Qu       6987 E=     -396.4687152744 steps=  627 RMS= 0.99239E-03 Markov E=    -400.3747588     t=    20232.1
Qu       6988 E=     -394.1500783217 steps=  557 RMS= 0.92800E-03 Markov E=    -400.3747588     t=    20233.8
Qu       6989 E=     -397.9807736634 steps=  732 RMS= 0.70954E-03 Markov E=    -400.3747588     t=    20236.3
Qu       6990 E=     -397.3708013214 steps=  674 RMS= 0.95609E-03 Markov E=    -400.3747588     t=    20238.6
Qu       6991 E=     -396.2702385101 steps=  439 RMS= 0.79024E-03 Markov E=    -397.3708013     t=    20239.7
Qu       6992 E=     -377.5015989681 steps=  660 RMS= 0.57118E-03 Markov E=    -397.3708013     t=    20241.9
Qu       6993 E=     -378.4414445594 steps=  787 RMS= 0.99747E-03 Markov E=    -397.3708013     t=    20244.4
Qu       6994 E=     -378.5903338680 steps=  793 RMS= 0.99742E-03 Markov E=    -397.3708013     t=    20247.1
Qu       6995 E=     -398.4452468014 steps=  672 RMS= 0.90986E-03 Markov E=    -397.3708013     t=    20249.3
Qu       6996 E=     -398.4452181306 steps=  407 RMS= 0.99148E-03 Markov E=    -398.4452468     t=    20250.4
Qu       6997 E=     -391.0292310592 steps=  371 RMS= 0.93753E-03 Markov E=    -398.4452181     t=    20251.4
Qu       6998 E=     -394.3570863853 steps=  436 RMS= 0.95610E-03 Markov E=    -398.4452181     t=    20252.7
Qu       6999 E=     -398.4452842715 steps=  420 RMS= 0.99203E-03 Markov E=    -398.4452181     t=    20253.8
Qu       7000 E=     -394.5126954165 steps=  678 RMS= 0.74414E-03 Markov E=    -398.4452843     t=    20256.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       7001 E=     -397.3831609529 steps=  840 RMS= 0.88156E-03 Markov E=    -398.4452843     t=    20259.1
Qu       7002 E=     -397.2404828594 steps=  648 RMS= 0.86931E-03 Markov E=    -397.3831610     t=    20261.2
Qu       7003 E=     -397.7444711173 steps=  601 RMS= 0.91410E-03 Markov E=    -397.2404829     t=    20263.1
Qu       7004 E=     -397.9445561319 steps=  904 RMS= 0.81351E-03 Markov E=    -397.7444711     t=    20266.2
Qu       7005 E=     -397.9445724647 steps=  497 RMS= 0.77401E-03 Markov E=    -397.9445561     t=    20267.7
Qu       7006 E=     -391.6521144448 steps=  626 RMS= 0.96503E-03 Markov E=    -397.9445725     t=    20269.7
Qu       7007 E=     -383.8981143633 steps=  548 RMS= 0.95103E-03 Markov E=    -397.9445725     t=    20271.4
Qu       7008 E=     -397.9445014045 steps=  322 RMS= 0.79243E-03 Markov E=    -397.9445725     t=    20272.2
Qu       7009 E=     -397.9445645577 steps=  491 RMS= 0.75087E-03 Markov E=    -397.9445014     t=    20273.6
Qu       7010 E=     -367.1616927487 steps=  734 RMS= 0.46984E-03 Markov E=    -397.9445646     t=    20276.0
Qu       7011 E=     -375.3503019855 steps=  847 RMS= 0.96917E-03 Markov E=    -397.9445646     t=    20278.8
Qu       7012 E=     -397.9445702467 steps=  500 RMS= 0.64978E-03 Markov E=    -397.9445646     t=    20280.3
Qu       7013 E=     -378.5531634781 steps= 1217 RMS= 0.77065E-03 Markov E=    -397.9445702     t=    20284.5
Qu       7014 E=     -390.5058758950 steps=  718 RMS= 0.89114E-03 Markov E=    -397.9445702     t=    20286.9
WARNING - Quench    7015  did not converge
Qu       7015 E=   606399.2171680268 steps=10000 RMS=  1.4110     Markov E=    -397.9445702     t=    20331.4
Qu       7016 E=     -391.0467596437 steps=  675 RMS= 0.94535E-03 Markov E=    -397.9445702     t=    20333.6
Qu       7017 E=     -392.7687359955 steps=  428 RMS= 0.94186E-03 Markov E=    -397.9445702     t=    20334.8
Qu       7018 E=     -397.7444163967 steps=  742 RMS= 0.94188E-03 Markov E=    -397.9445702     t=    20337.3
Qu       7019 E=     -378.5240622433 steps=  650 RMS= 0.90900E-03 Markov E=    -397.7444164     t=    20339.3
Qu       7020 E=     -387.9804633446 steps=  672 RMS= 0.69884E-03 Markov E=    -397.7444164     t=    20341.5
Qu       7021 E=     -396.3455139780 steps=  617 RMS= 0.86797E-03 Markov E=    -397.7444164     t=    20343.5
Qu       7022 E=     -395.3320502766 steps=  776 RMS= 0.64933E-03 Markov E=    -397.7444164     t=    20346.1
Qu       7023 E=     -397.7444503985 steps=  700 RMS= 0.78202E-03 Markov E=    -397.7444164     t=    20348.4
Qu       7024 E=     -396.6906879494 steps=  748 RMS= 0.95051E-03 Markov E=    -397.7444504     t=    20350.9
Qu       7025 E=     -386.0035124442 steps=  821 RMS= 0.99380E-03 Markov E=    -396.6906879     t=    20353.7
Qu       7026 E=     -396.6906593777 steps=  485 RMS= 0.82433E-03 Markov E=    -396.6906879     t=    20355.1
Qu       7027 E=     -395.4956279278 steps=  994 RMS= 0.99755E-03 Markov E=    -396.6906594     t=    20358.5
Qu       7028 E=     -395.4956099039 steps=  645 RMS= 0.92579E-03 Markov E=    -395.4956279     t=    20360.6
Qu       7029 E=     -395.1303189937 steps=  505 RMS= 0.61838E-03 Markov E=    -395.4956099     t=    20362.1
Qu       7030 E=     -390.8352898111 steps=  571 RMS= 0.90058E-03 Markov E=    -395.1303190     t=    20363.9
Qu       7031 E=     -383.9677686251 steps=  837 RMS= 0.74756E-03 Markov E=    -395.1303190     t=    20366.8
Qu       7032 E=     -390.8577188348 steps=  974 RMS= 0.81472E-03 Markov E=    -395.1303190     t=    20370.3
Qu       7033 E=     -380.9360255318 steps=  673 RMS= 0.96261E-03 Markov E=    -395.1303190     t=    20372.4
Qu       7034 E=     -395.4955508157 steps=  446 RMS= 0.91599E-03 Markov E=    -395.1303190     t=    20373.6
Qu       7035 E=     -362.8187172421 steps= 1044 RMS= 0.75297E-03 Markov E=    -395.4955508     t=    20377.3
Qu       7036 E=     -395.1303150419 steps=  685 RMS= 0.80523E-03 Markov E=    -395.4955508     t=    20379.6
Qu       7037 E=     -395.1302973703 steps=  602 RMS= 0.93462E-03 Markov E=    -395.1303150     t=    20381.5
Qu       7038 E=     -378.3321104635 steps=  689 RMS= 0.89282E-03 Markov E=    -395.1302974     t=    20383.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7039  did not converge
Qu       7039 E=  1180537.2315192960 steps=  329 RMS=  60.918     Markov E=    -395.1302974     t=    20385.5
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu       7040 E=     -382.7534219054 steps=  799 RMS= 0.89186E-03 Markov E=    -395.1302974     t=    20388.1
Qu       7041 E=     -395.1502961248 steps=  562 RMS= 0.92067E-03 Markov E=    -395.1302974     t=    20389.8
Qu       7042 E=     -395.1502338955 steps=  800 RMS= 0.74108E-03 Markov E=    -395.1502961     t=    20392.6
Qu       7043 E=     -395.4956181066 steps=  517 RMS= 0.86618E-03 Markov E=    -395.1502339     t=    20394.1
Qu       7044 E=     -395.1297341458 steps=  505 RMS= 0.99809E-03 Markov E=    -395.4956181     t=    20395.7
Qu       7045 E=     -389.8907334633 steps=  642 RMS= 0.99484E-03 Markov E=    -395.1297341     t=    20397.7
Qu       7046 E=     -380.2946524449 steps=  972 RMS= 0.84827E-03 Markov E=    -395.1297341     t=    20401.0
Qu       7047 E=     -371.8971481192 steps=  791 RMS= 0.79066E-03 Markov E=    -395.1297341     t=    20403.6
Qu       7048 E=     -384.0918498159 steps=  669 RMS= 0.69588E-03 Markov E=    -395.1297341     t=    20405.7
Qu       7049 E=     -380.0305714661 steps=  684 RMS= 0.83656E-03 Markov E=    -395.1297341     t=    20407.9
Qu       7050 E=     -381.5539014454 steps=  880 RMS= 0.63752E-03 Markov E=    -395.1297341     t=    20410.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       7051 E=     -388.1567405449 steps=  567 RMS= 0.90708E-03 Markov E=    -395.1297341     t=    20412.5
Qu       7052 E=     -386.2163004073 steps=  534 RMS= 0.94602E-03 Markov E=    -395.1297341     t=    20414.1
Qu       7053 E=     2088.5151837815 steps=  541 RMS= 0.86815E-03 Markov E=    -395.1297341     t=    20415.7
Qu       7054 E=     -389.6351104686 steps=  764 RMS= 0.88245E-03 Markov E=    -395.1297341     t=    20418.4
Qu       7055 E=     -394.8480209764 steps=  647 RMS= 0.70050E-03 Markov E=    -395.1297341     t=    20420.5
Qu       7056 E=     -394.1033400833 steps=  553 RMS= 0.99548E-03 Markov E=    -394.8480210     t=    20422.2
Qu       7057 E=     -381.2365222532 steps=  655 RMS= 0.98730E-03 Markov E=    -394.8480210     t=    20424.2
Qu       7058 E=     -394.3838228279 steps=  721 RMS= 0.97566E-03 Markov E=    -394.8480210     t=    20426.6
Qu       7059 E=     -391.4092212605 steps=  710 RMS= 0.87094E-03 Markov E=    -394.3838228     t=    20429.0
Qu       7060 E=     -381.8493389709 steps=  749 RMS= 0.88936E-03 Markov E=    -394.3838228     t=    20431.4
Qu       7061 E=     -394.3836806026 steps=  779 RMS= 0.88552E-03 Markov E=    -394.3838228     t=    20434.0
Qu       7062 E=     -394.5977575302 steps=  531 RMS= 0.97360E-03 Markov E=    -394.3836806     t=    20435.6
Qu       7063 E=     -386.3714818807 steps=  616 RMS= 0.80973E-03 Markov E=    -394.5977575     t=    20437.5
Qu       7064 E=     -394.5976215360 steps=  483 RMS= 0.91554E-03 Markov E=    -394.5977575     t=    20438.9
Qu       7065 E=     -394.5976238002 steps=  684 RMS= 0.80700E-03 Markov E=    -394.5976215     t=    20441.0
Qu       7066 E=     -385.2963184858 steps= 1279 RMS= 0.97529E-03 Markov E=    -394.5976238     t=    20445.6
Qu       7067 E=     -394.5977626556 steps=  851 RMS= 0.65820E-03 Markov E=    -394.5976238     t=    20448.6
Qu       7068 E=     -394.5977329344 steps= 1024 RMS= 0.85963E-03 Markov E=    -394.5977627     t=    20452.3
Qu       7069 E=     -394.3837570725 steps=  436 RMS= 0.96325E-03 Markov E=    -394.5977329     t=    20453.5
Qu       7070 E=     -394.3779943975 steps=  476 RMS= 0.77071E-03 Markov E=    -394.3837571     t=    20454.8
Qu       7071 E=     -394.3838438003 steps= 1014 RMS= 0.73068E-03 Markov E=    -394.3779944     t=    20458.4
Qu       7072 E=     -395.0540162263 steps=  660 RMS= 0.97304E-03 Markov E=    -394.3838438     t=    20460.6
Qu       7073 E=     -393.8939012212 steps=  477 RMS= 0.85389E-03 Markov E=    -395.0540162     t=    20462.0
Qu       7074 E=     -395.0540347060 steps=  659 RMS= 0.95115E-03 Markov E=    -395.0540162     t=    20464.1
Qu       7075 E=     -395.0428988449 steps=  458 RMS= 0.92002E-03 Markov E=    -395.0540347     t=    20465.4
Qu       7076 E=     -378.9336016303 steps=  835 RMS= 0.99502E-03 Markov E=    -395.0428988     t=    20468.2
Qu       7077 E=     -389.6722543696 steps=  700 RMS= 0.85624E-03 Markov E=    -395.0428988     t=    20470.6
Qu       7078 E=     -389.1931646327 steps=  568 RMS= 0.94368E-03 Markov E=    -395.0428988     t=    20472.3
Qu       7079 E=     -395.0539752136 steps=  659 RMS= 0.83439E-03 Markov E=    -395.0428988     t=    20474.5
Qu       7080 E=     -392.9983570178 steps= 1162 RMS= 0.95002E-03 Markov E=    -395.0539752     t=    20478.7
Qu       7081 E=     -395.0539856007 steps=  677 RMS= 0.84347E-03 Markov E=    -395.0539752     t=    20480.9
Qu       7082 E=     -393.6511716425 steps=  434 RMS= 0.95230E-03 Markov E=    -395.0539856     t=    20482.1
Qu       7083 E=     -394.1736514386 steps=  586 RMS= 0.90001E-03 Markov E=    -393.6511716     t=    20484.0
Qu       7084 E=     -390.3019339986 steps=  859 RMS= 0.61069E-03 Markov E=    -394.1736514     t=    20487.0
Qu       7085 E=     -387.4989853167 steps=  860 RMS= 0.75853E-03 Markov E=    -394.1736514     t=    20489.9
Qu       7086 E=     -388.2769488106 steps=  726 RMS= 0.96819E-03 Markov E=    -394.1736514     t=    20492.2
Qu       7087 E=     -391.3187479648 steps=  459 RMS= 0.97659E-03 Markov E=    -394.1736514     t=    20493.5
Qu       7088 E=     -381.5538848221 steps=  741 RMS= 0.80048E-03 Markov E=    -394.1736514     t=    20495.9
Qu       7089 E=     -383.8989166950 steps=  610 RMS= 0.83107E-03 Markov E=    -394.1736514     t=    20497.7
Qu       7090 E=     -373.7594389599 steps=  830 RMS= 0.54765E-03 Markov E=    -394.1736514     t=    20500.5
Qu       7091 E=     -390.0444686190 steps=  668 RMS= 0.91334E-03 Markov E=    -394.1736514     t=    20502.7
Qu       7092 E=     -394.2907318917 steps=  884 RMS= 0.95966E-03 Markov E=    -394.1736514     t=    20505.8
Qu       7093 E=     -394.9354290537 steps=  486 RMS= 0.91112E-03 Markov E=    -394.2907319     t=    20507.2
Qu       7094 E=     -392.5638080477 steps=  508 RMS= 0.96403E-03 Markov E=    -394.9354291     t=    20508.7
Qu       7095 E=     -383.4291880057 steps=  942 RMS= 0.50430E-03 Markov E=    -394.9354291     t=    20512.0
Qu       7096 E=     -390.3018392513 steps=  675 RMS= 0.85834E-03 Markov E=    -394.9354291     t=    20514.2
Qu       7097 E=     -390.8255624736 steps= 1108 RMS= 0.85154E-03 Markov E=    -394.9354291     t=    20518.3
Qu       7098 E=     -370.4694120402 steps=  617 RMS= 0.99488E-03 Markov E=    -394.9354291     t=    20520.3
Qu       7099 E=     -387.4942741774 steps=  747 RMS= 0.79547E-03 Markov E=    -394.9354291     t=    20522.7
Qu       7100 E=     -383.0047225854 steps=  681 RMS= 0.79372E-03 Markov E=    -394.9354291     t=    20524.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       7101 E=     -394.9354039409 steps=  705 RMS= 0.96466E-03 Markov E=    -394.9354291     t=    20527.3
Qu       7102 E=     -394.2907516230 steps=  502 RMS= 0.91434E-03 Markov E=    -394.9354039     t=    20528.8
Qu       7103 E=     -388.4062075068 steps= 1061 RMS= 0.66179E-03 Markov E=    -394.2907516     t=    20532.7
Qu       7104 E=     -395.7099101551 steps=  567 RMS= 0.73889E-03 Markov E=    -394.2907516     t=    20534.4
Qu       7105 E=     -395.4368626036 steps=  692 RMS= 0.97772E-03 Markov E=    -395.7099102     t=    20536.7
Qu       7106 E=     -394.7230568749 steps=  679 RMS= 0.99829E-03 Markov E=    -395.4368626     t=    20538.9
Qu       7107 E=     -395.4369077313 steps=  604 RMS= 0.92148E-03 Markov E=    -395.4368626     t=    20540.8
Qu       7108 E=     -395.6208805151 steps=  764 RMS= 0.77109E-03 Markov E=    -395.4369077     t=    20543.4
Qu       7109 E=     -395.6209362350 steps=  534 RMS= 0.97543E-03 Markov E=    -395.6208805     t=    20545.0
Qu       7110 E=     -373.8476633139 steps=  917 RMS= 0.68292E-03 Markov E=    -395.6209362     t=    20548.1
Qu       7111 E=     -387.4253576431 steps=  856 RMS= 0.98999E-03 Markov E=    -395.6209362     t=    20551.0
Qu       7112 E=     -396.3670761483 steps=  879 RMS= 0.91795E-03 Markov E=    -395.6209362     t=    20554.1
Qu       7113 E=     -395.8379513423 steps=  999 RMS= 0.88650E-03 Markov E=    -396.3670761     t=    20557.7
Qu       7114 E=     -385.8795431839 steps=  931 RMS= 0.91234E-03 Markov E=    -395.8379513     t=    20561.0
WARNING - Quench    7115  did not converge
Qu       7115 E=   388847.8766171487 steps=10000 RMS= 0.10210     Markov E=    -395.8379513     t=    20603.1
Qu       7116 E=     -377.9961081544 steps=  893 RMS= 0.55306E-03 Markov E=    -395.8379513     t=    20606.1
Qu       7117 E=     2987.6716279879 steps=  944 RMS= 0.78978E-03 Markov E=    -395.8379513     t=    20609.6
Qu       7118 E=     -388.5745499608 steps=  676 RMS= 0.99729E-03 Markov E=    -395.8379513     t=    20611.8
Qu       7119 E=     -387.5751825297 steps=  897 RMS= 0.87163E-03 Markov E=    -395.8379513     t=    20614.9
Qu       7120 E=     -374.9704630216 steps=  477 RMS= 0.98567E-03 Markov E=    -395.8379513     t=    20616.2
Qu       7121 E=     -395.7409664936 steps=  629 RMS= 0.83296E-03 Markov E=    -395.8379513     t=    20618.2
Qu       7122 E=     -375.2404607360 steps=  762 RMS= 0.96928E-03 Markov E=    -395.7409665     t=    20620.7
Qu       7123 E=     -383.1670801469 steps=  535 RMS= 0.74333E-03 Markov E=    -395.7409665     t=    20622.3
Qu       7124 E=     -394.6851489945 steps=  927 RMS= 0.76396E-03 Markov E=    -395.7409665     t=    20625.5
Qu       7125 E=     -394.7141039876 steps=  814 RMS= 0.75131E-03 Markov E=    -395.7409665     t=    20628.4
Qu       7126 E=     -393.3266553875 steps=  460 RMS= 0.66805E-03 Markov E=    -395.7409665     t=    20629.7
Qu       7127 E=     -393.4574401699 steps=  462 RMS= 0.70994E-03 Markov E=    -393.3266554     t=    20631.0
Qu       7128 E=     -375.4407658659 steps=  903 RMS= 0.86003E-03 Markov E=    -393.4574402     t=    20634.2
Qu       7129 E=     -395.1204478861 steps=  700 RMS= 0.95851E-03 Markov E=    -393.4574402     t=    20636.6
Qu       7130 E=     3321.3637568927 steps= 1019 RMS= 0.88113E-03 Markov E=    -395.1204479     t=    20640.4
Qu       7131 E=     -377.8959928669 steps=  831 RMS= 0.89783E-03 Markov E=    -395.1204479     t=    20643.3
Qu       7132 E=     -362.4257733080 steps=  992 RMS= 0.50974E-03 Markov E=    -395.1204479     t=    20646.9
Qu       7133 E=     -395.1205192551 steps=  670 RMS= 0.60951E-03 Markov E=    -395.1204479     t=    20649.2
Qu       7134 E=     -385.7929154617 steps=  568 RMS= 0.73481E-03 Markov E=    -395.1205193     t=    20650.9
Qu       7135 E=     -383.5626382737 steps=  901 RMS= 0.87613E-03 Markov E=    -395.1205193     t=    20654.2
Qu       7136 E=     3319.7831042566 steps=  895 RMS= 0.98588E-03 Markov E=    -395.1205193     t=    20657.4
Qu       7137 E=     -386.7868260403 steps=  463 RMS= 0.90316E-03 Markov E=    -395.1205193     t=    20658.7
Qu       7138 E=     -395.1205256335 steps=  572 RMS= 0.89672E-03 Markov E=    -395.1205193     t=    20660.5
Qu       7139 E=     -384.5394683002 steps=  479 RMS= 0.94572E-03 Markov E=    -395.1205256     t=    20661.9
Qu       7140 E=     -388.2610831642 steps=  772 RMS= 0.89967E-03 Markov E=    -395.1205256     t=    20664.6
Qu       7141 E=     -395.1205141328 steps=  418 RMS= 0.72198E-03 Markov E=    -395.1205256     t=    20665.7
Qu       7142 E=     -395.1205069431 steps=  539 RMS= 0.94936E-03 Markov E=    -395.1205141     t=    20667.3
Qu       7143 E=     -388.7344274879 steps=  725 RMS= 0.91569E-03 Markov E=    -395.1205069     t=    20669.8
Qu       7144 E=     -390.3745845021 steps=  835 RMS= 0.58007E-03 Markov E=    -395.1205069     t=    20672.8
Qu       7145 E=     -392.8877146487 steps=  624 RMS= 0.79236E-03 Markov E=    -395.1205069     t=    20674.8
Qu       7146 E=     -390.7487299886 steps=  731 RMS= 0.86235E-03 Markov E=    -395.1205069     t=    20677.3
Qu       7147 E=     -392.8876979132 steps=  522 RMS= 0.83571E-03 Markov E=    -395.1205069     t=    20678.8
Qu       7148 E=     -387.9848817608 steps=  642 RMS= 0.92497E-03 Markov E=    -395.1205069     t=    20681.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7149  did not converge
Qu       7149 E=   415387.1940327874 steps= 7372 RMS= 0.29427E-02 Markov E=    -395.1205069     t=    20714.6
Qu       7150 E=     -389.0038549950 steps=  923 RMS= 0.96823E-03 Markov E=    -395.1205069     t=    20717.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       7151 E=     -395.1205122174 steps=  786 RMS= 0.91815E-03 Markov E=    -395.1205069     t=    20720.6
Qu       7152 E=     -389.4468425295 steps=  731 RMS= 0.86597E-03 Markov E=    -395.1205122     t=    20723.2
Qu       7153 E=     -395.1204941024 steps=  592 RMS= 0.86732E-03 Markov E=    -395.1205122     t=    20725.1
Qu       7154 E=     -382.4898223733 steps=  668 RMS= 0.94899E-03 Markov E=    -395.1204941     t=    20727.3
Qu       7155 E=     -392.9222484086 steps=  520 RMS= 0.81601E-03 Markov E=    -395.1204941     t=    20728.8
Qu       7156 E=     -393.2854653244 steps=  656 RMS= 0.93681E-03 Markov E=    -395.1204941     t=    20731.0
Qu       7157 E=     -383.9265516209 steps=  555 RMS= 0.98737E-03 Markov E=    -395.1204941     t=    20732.7
Qu       7158 E=     -393.4574366866 steps=  689 RMS= 0.70671E-03 Markov E=    -395.1204941     t=    20735.0
Qu       7159 E=     -386.6991642483 steps=  802 RMS= 0.78793E-03 Markov E=    -393.4574367     t=    20737.8
Qu       7160 E=     -368.4345114014 steps=  608 RMS= 0.99659E-03 Markov E=    -393.4574367     t=    20740.0
Qu       7161 E=     -381.1973179476 steps= 1011 RMS= 0.60594E-03 Markov E=    -393.4574367     t=    20744.3
Qu       7162 E=     -393.4573584828 steps=  480 RMS= 0.96635E-03 Markov E=    -393.4574367     t=    20745.9
Qu       7163 E=     -390.7251910313 steps=  772 RMS= 0.94983E-03 Markov E=    -393.4573585     t=    20749.1
Qu       7164 E=     -377.7702715318 steps=  681 RMS= 0.97707E-03 Markov E=    -393.4573585     t=    20751.7
Qu       7165 E=     -383.5872152290 steps= 1084 RMS= 0.95827E-03 Markov E=    -393.4573585     t=    20756.4
Qu       7166 E=     -380.3000987777 steps=  996 RMS= 0.98637E-03 Markov E=    -393.4573585     t=    20760.6
Qu       7167 E=     -387.1108386113 steps=  710 RMS= 0.89689E-03 Markov E=    -393.4573585     t=    20763.3
Qu       7168 E=     -390.5562640784 steps=  494 RMS= 0.85130E-03 Markov E=    -393.4573585     t=    20765.0
Qu       7169 E=     -393.4574538410 steps=  785 RMS= 0.88232E-03 Markov E=    -393.4573585     t=    20768.1
Qu       7170 E=     -379.9604547338 steps=  778 RMS= 0.97512E-03 Markov E=    -393.4574538     t=    20771.2
Qu       7171 E=     -389.0548746741 steps=  664 RMS= 0.86107E-03 Markov E=    -393.4574538     t=    20773.7
Qu       7172 E=     -392.3586732505 steps=  481 RMS= 0.81266E-03 Markov E=    -393.4574538     t=    20775.3
Qu       7173 E=     -361.4514795432 steps=  865 RMS= 0.76899E-03 Markov E=    -393.4574538     t=    20778.9
Qu       7174 E=     -375.6172553406 steps=  567 RMS= 0.90350E-03 Markov E=    -393.4574538     t=    20780.9
Qu       7175 E=     -393.4574589101 steps=  466 RMS= 0.81010E-03 Markov E=    -393.4574538     t=    20782.4
Qu       7176 E=     -386.8216054096 steps=  585 RMS= 0.99218E-03 Markov E=    -393.4574589     t=    20784.5
Qu       7177 E=     -389.6541385660 steps=  598 RMS= 0.90387E-03 Markov E=    -393.4574589     t=    20786.8
Qu       7178 E=     -380.8887200529 steps=  406 RMS= 0.79438E-03 Markov E=    -389.6541386     t=    20788.0
Qu       7179 E=     -366.9617790292 steps=  836 RMS= 0.62050E-03 Markov E=    -389.6541386     t=    20791.2
Qu       7180 E=     -393.4574579037 steps=  529 RMS= 0.99904E-03 Markov E=    -389.6541386     t=    20793.1
Qu       7181 E=     -390.4612612923 steps=  500 RMS= 0.97996E-03 Markov E=    -393.4574579     t=    20794.7
Qu       7182 E=     -387.9708740545 steps=  621 RMS= 0.80672E-03 Markov E=    -393.4574579     t=    20797.1
Qu       7183 E=     -378.3605961452 steps=  722 RMS= 0.99389E-03 Markov E=    -393.4574579     t=    20799.9
Qu       7184 E=     -376.0452587749 steps=  757 RMS= 0.93393E-03 Markov E=    -393.4574579     t=    20803.0
Qu       7185 E=     -382.6690910201 steps=  708 RMS= 0.99375E-03 Markov E=    -393.4574579     t=    20805.7
Qu       7186 E=     -376.0865324831 steps=  600 RMS= 0.77994E-03 Markov E=    -393.4574579     t=    20807.9
Qu       7187 E=     -382.3517549519 steps=  833 RMS= 0.84597E-03 Markov E=    -393.4574579     t=    20811.2
Qu       7188 E=     -392.3410015887 steps=  521 RMS= 0.96048E-03 Markov E=    -393.4574579     t=    20813.0
Qu       7189 E=     -386.5737911717 steps=  536 RMS= 0.85080E-03 Markov E=    -392.3410016     t=    20814.9
Qu       7190 E=     -378.1771112975 steps=  499 RMS= 0.77510E-03 Markov E=    -392.3410016     t=    20816.5
Qu       7191 E=     -372.9241507594 steps=  604 RMS= 0.97721E-03 Markov E=    -392.3410016     t=    20818.7
WARNING - Quench    7192  did not converge
Qu       7192 E=   415899.8468379370 steps=10000 RMS= 0.36335E-01 Markov E=    -392.3410016     t=    20874.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7193  did not converge
Qu       7193 E=  1069385.5569193610 steps= 7199 RMS= 0.23445E-02 Markov E=    -392.3410016     t=    20913.3
Qu       7194 E=     -368.6687665231 steps=  760 RMS= 0.96430E-03 Markov E=    -392.3410016     t=    20916.2
Qu       7195 E=     -386.6991835045 steps=  452 RMS= 0.94086E-03 Markov E=    -392.3410016     t=    20917.6
Qu       7196 E=     -381.8627293415 steps= 1101 RMS= 0.82055E-03 Markov E=    -392.3410016     t=    20922.3
Qu       7197 E=     -367.5727141618 steps=  996 RMS= 0.57734E-03 Markov E=    -392.3410016     t=    20926.5
Qu       7198 E=     -392.1256937795 steps=  524 RMS= 0.89419E-03 Markov E=    -392.3410016     t=    20928.4
Qu       7199 E=     -393.4623324881 steps=  510 RMS= 0.90702E-03 Markov E=    -392.1256938     t=    20930.1
Qu       7200 E=     -387.9998462835 steps=  706 RMS= 0.93515E-03 Markov E=    -393.4623325     t=    20932.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       7201 E=     -393.4444455302 steps=  708 RMS= 0.73403E-03 Markov E=    -393.4623325     t=    20935.8
Qu       7202 E=     -380.4241608406 steps=  856 RMS= 0.77673E-03 Markov E=    -393.4444455     t=    20938.8
Qu       7203 E=     -380.0298864447 steps=  771 RMS= 0.86659E-03 Markov E=    -393.4444455     t=    20941.4
Qu       7204 E=     -393.4622900965 steps=  465 RMS= 0.82298E-03 Markov E=    -393.4444455     t=    20942.7
Qu       7205 E=     -392.4943160096 steps=  660 RMS= 0.59769E-03 Markov E=    -393.4622901     t=    20944.9
Qu       7206 E=     -389.4928618063 steps=  713 RMS= 0.72322E-03 Markov E=    -392.4943160     t=    20947.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7207  did not converge
Qu       7207 E=   431109.0879249274 steps= 9432 RMS= 0.77338E-02 Markov E=    -392.4943160     t=    20988.9
Qu       7208 E=     -373.0996068424 steps=  665 RMS= 0.70051E-03 Markov E=    -392.4943160     t=    20990.9
Qu       7209 E=     -391.5957743890 steps=  477 RMS= 0.98975E-03 Markov E=    -392.4943160     t=    20992.3
Qu       7210 E=     -392.4943050698 steps=  438 RMS= 0.85715E-03 Markov E=    -392.4943160     t=    20993.5
Qu       7211 E=     -371.9994307715 steps=  704 RMS= 0.91972E-03 Markov E=    -392.4943051     t=    20995.8
Qu       7212 E=     -374.3400631101 steps=  739 RMS= 0.56859E-03 Markov E=    -392.4943051     t=    20998.2
Qu       7213 E=     -391.7046815855 steps=  768 RMS= 0.99617E-03 Markov E=    -392.4943051     t=    21000.9
Qu       7214 E=     -372.7835846140 steps=  930 RMS= 0.84181E-03 Markov E=    -391.7046816     t=    21003.8
Qu       7215 E=     -388.8659920294 steps=  641 RMS= 0.95230E-03 Markov E=    -391.7046816     t=    21005.9
Qu       7216 E=     -386.8191765260 steps=  905 RMS= 0.98646E-03 Markov E=    -391.7046816     t=    21009.1
WARNING - Quench    7217  did not converge
Qu       7217 E=  1250512.2998136290 steps=10000 RMS=  3.8673     Markov E=    -391.7046816     t=    21053.1
Qu       7218 E=     -393.1435866749 steps=  643 RMS= 0.93092E-03 Markov E=    -391.7046816     t=    21055.2
Qu       7219 E=     -386.7251699632 steps=  949 RMS= 0.55641E-03 Markov E=    -393.1435867     t=    21058.4
Qu       7220 E=     -393.1435006397 steps=  460 RMS= 0.90454E-03 Markov E=    -393.1435867     t=    21059.7
Qu       7221 E=     1655.3456111724 steps=  664 RMS= 0.99165E-03 Markov E=    -393.1435006     t=    21061.9
Qu       7222 E=     -393.1435507899 steps=  525 RMS= 0.93542E-03 Markov E=    -393.1435006     t=    21063.4
Qu       7223 E=     -388.5536427542 steps=  721 RMS= 0.78544E-03 Markov E=    -393.1435508     t=    21065.9
Qu       7224 E=     -392.9663931546 steps=  677 RMS= 0.76875E-03 Markov E=    -393.1435508     t=    21068.1
Qu       7225 E=     -393.1435845731 steps=  598 RMS= 0.94166E-03 Markov E=    -392.9663932     t=    21070.0
Qu       7226 E=     -393.1435568049 steps=  480 RMS= 0.90695E-03 Markov E=    -393.1435846     t=    21071.4
Qu       7227 E=     -393.1435127655 steps=  457 RMS= 0.84558E-03 Markov E=    -393.1435568     t=    21072.6
Qu       7228 E=     -380.2178183347 steps=  828 RMS= 0.93750E-03 Markov E=    -393.1435128     t=    21075.3
Qu       7229 E=     -393.1435849301 steps=  733 RMS= 0.93866E-03 Markov E=    -393.1435128     t=    21077.8
Qu       7230 E=     -393.1435546410 steps=  541 RMS= 0.94467E-03 Markov E=    -393.1435849     t=    21079.4
Qu       7231 E=     -393.1435909041 steps=  622 RMS= 0.98510E-03 Markov E=    -393.1435546     t=    21081.4
Qu       7232 E=     -383.7470315188 steps=  625 RMS= 0.96936E-03 Markov E=    -393.1435909     t=    21083.3
Qu       7233 E=     -389.6086713195 steps=  545 RMS= 0.86137E-03 Markov E=    -393.1435909     t=    21084.9
Qu       7234 E=     -388.7687793307 steps=  769 RMS= 0.87364E-03 Markov E=    -393.1435909     t=    21087.4
Qu       7235 E=     -377.4755926067 steps=  918 RMS= 0.81726E-03 Markov E=    -393.1435909     t=    21090.7
Qu       7236 E=     -382.0843493302 steps=  672 RMS= 0.90355E-03 Markov E=    -393.1435909     t=    21092.8
Qu       7237 E=     1663.1487938319 steps=  605 RMS= 0.88114E-03 Markov E=    -393.1435909     t=    21094.7
Qu       7238 E=     -390.3916072564 steps=  590 RMS= 0.67198E-03 Markov E=    -393.1435909     t=    21096.6
Qu       7239 E=     -391.1156071845 steps=  898 RMS= 0.73619E-03 Markov E=    -393.1435909     t=    21099.7
Qu       7240 E=     -388.1378754510 steps=  590 RMS= 0.95777E-03 Markov E=    -393.1435909     t=    21101.6
Qu       7241 E=     -375.6425657864 steps=  557 RMS= 0.92213E-03 Markov E=    -393.1435909     t=    21103.1
Qu       7242 E=     -388.7689196066 steps=  633 RMS= 0.86503E-03 Markov E=    -393.1435909     t=    21105.1
Qu       7243 E=     -383.8956769905 steps=  531 RMS= 0.95432E-03 Markov E=    -393.1435909     t=    21106.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7244  did not converge
Qu       7244 E=   417044.4044531799 steps= 9129 RMS= 0.89887E-02 Markov E=    -393.1435909     t=    21146.3
Qu       7245 E=     -393.1434785247 steps=  668 RMS= 0.91144E-03 Markov E=    -393.1435909     t=    21148.5
Qu       7246 E=     -393.1491862760 steps= 1050 RMS= 0.59250E-03 Markov E=    -393.1434785     t=    21152.2
Qu       7247 E=     -378.4493707239 steps=  777 RMS= 0.80548E-03 Markov E=    -393.1491863     t=    21154.7
WARNING - Quench    7248  did not converge
Qu       7248 E=  1011362.8651713120 steps=10000 RMS= 0.34248     Markov E=    -393.1491863     t=    21198.4
Qu       7249 E=     -382.4378093783 steps=  886 RMS= 0.88550E-03 Markov E=    -393.1491863     t=    21201.4
WARNING - Quench    7250  did not converge
Qu       7250 E=   970292.9995971029 steps=10000 RMS=  5.2392     Markov E=    -393.1491863     t=    21245.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       7251 E=     -392.4034517207 steps=  556 RMS= 0.96191E-03 Markov E=    -393.1491863     t=    21247.1
Qu       7252 E=     -393.1491338009 steps=  675 RMS= 0.94798E-03 Markov E=    -393.1491863     t=    21249.3
Qu       7253 E=     -391.8797710523 steps=  646 RMS= 0.92811E-03 Markov E=    -393.1491338     t=    21251.4
Qu       7254 E=     -379.2428229669 steps=  794 RMS= 0.98776E-03 Markov E=    -391.8797711     t=    21254.0
Qu       7255 E=     -391.1904754352 steps=  569 RMS= 0.82817E-03 Markov E=    -391.8797711     t=    21255.8
WARNING - Quench    7256  did not converge
Qu       7256 E=  4679064.2607167020 steps=10000 RMS=  1.2741     Markov E=    -391.8797711     t=    21300.9
WARNING - Quench    7257  did not converge
Qu       7257 E=   416145.8817984740 steps=10000 RMS=  2.5518     Markov E=    -391.8797711     t=    21346.1
Qu       7258 E=     -393.7393096394 steps=  763 RMS= 0.78932E-03 Markov E=    -391.8797711     t=    21348.7
Qu       7259 E=     -394.6586948747 steps=  736 RMS= 0.84827E-03 Markov E=    -393.7393096     t=    21351.2
Qu       7260 E=     -394.6588199603 steps=  671 RMS= 0.89731E-03 Markov E=    -394.6586949     t=    21353.4
Qu       7261 E=     -392.2489594878 steps=  584 RMS= 0.94422E-03 Markov E=    -394.6588200     t=    21355.2
Qu       7262 E=     -391.1352816392 steps=  726 RMS= 0.92008E-03 Markov E=    -394.6588200     t=    21357.6
Qu       7263 E=     -383.7098965706 steps=  810 RMS= 0.83386E-03 Markov E=    -394.6588200     t=    21360.4
Qu       7264 E=     -383.5030299869 steps=  680 RMS= 0.75434E-03 Markov E=    -394.6588200     t=    21362.6
Qu       7265 E=     -395.8387973491 steps=  581 RMS= 0.87078E-03 Markov E=    -394.6588200     t=    21364.4
Qu       7266 E=     -391.3662523926 steps=  731 RMS= 0.94300E-03 Markov E=    -395.8387973     t=    21366.9
Qu       7267 E=     -370.6671355708 steps=  693 RMS= 0.87463E-03 Markov E=    -395.8387973     t=    21369.2
Qu       7268 E=     -396.3039187212 steps=  723 RMS= 0.67861E-03 Markov E=    -395.8387973     t=    21371.7
Qu       7269 E=     -393.3825047394 steps=  516 RMS= 0.96883E-03 Markov E=    -396.3039187     t=    21373.2
Qu       7270 E=     -387.4948802715 steps=  568 RMS= 0.86562E-03 Markov E=    -396.3039187     t=    21374.9
Qu       7271 E=     -369.5828211599 steps=  810 RMS= 0.98485E-03 Markov E=    -396.3039187     t=    21377.8
Qu       7272 E=     -393.1394420695 steps=  444 RMS= 0.94598E-03 Markov E=    -396.3039187     t=    21379.0
Qu       7273 E=     -391.6952215941 steps=  442 RMS= 0.71712E-03 Markov E=    -396.3039187     t=    21380.3
Qu       7274 E=     -385.5953741448 steps=  759 RMS= 0.90699E-03 Markov E=    -396.3039187     t=    21382.7
Qu       7275 E=     -386.7946443943 steps=  545 RMS= 0.97287E-03 Markov E=    -396.3039187     t=    21384.4
Qu       7276 E=     -396.3039275293 steps=  467 RMS= 0.70627E-03 Markov E=    -396.3039187     t=    21385.7
Qu       7277 E=     -389.8904421140 steps=  592 RMS= 0.93551E-03 Markov E=    -396.3039275     t=    21387.5
Qu       7278 E=     -397.4230230521 steps=  442 RMS= 0.99573E-03 Markov E=    -396.3039275     t=    21388.8
Qu       7279 E=     -389.7909176680 steps=  389 RMS= 0.96168E-03 Markov E=    -397.4230231     t=    21389.8
Qu       7280 E=     -392.6562743898 steps=  659 RMS= 0.86063E-03 Markov E=    -397.4230231     t=    21391.9
Qu       7281 E=     -384.8758343380 steps=  581 RMS= 0.82205E-03 Markov E=    -397.4230231     t=    21393.7
Qu       7282 E=     -383.9649271408 steps=  786 RMS= 0.90985E-03 Markov E=    -397.4230231     t=    21396.3
Qu       7283 E=     -392.9407761990 steps= 1225 RMS= 0.87159E-03 Markov E=    -397.4230231     t=    21400.8
Qu       7284 E=     -391.5668850140 steps=  766 RMS= 0.92677E-03 Markov E=    -397.4230231     t=    21403.5
Qu       7285 E=     -392.8598859650 steps=  630 RMS= 0.73585E-03 Markov E=    -397.4230231     t=    21405.5
Qu       7286 E=     -390.8458417045 steps=  539 RMS= 0.80134E-03 Markov E=    -397.4230231     t=    21407.1
Qu       7287 E=     -393.7163568854 steps=  380 RMS= 0.73405E-03 Markov E=    -397.4230231     t=    21408.1
Qu       7288 E=     -386.1907608661 steps=  726 RMS= 0.90138E-03 Markov E=    -397.4230231     t=    21410.5
Qu       7289 E=     -387.7785527159 steps=  704 RMS= 0.91822E-03 Markov E=    -397.4230231     t=    21412.8
Qu       7290 E=     -386.7390975061 steps=  713 RMS= 0.90614E-03 Markov E=    -397.4230231     t=    21415.1
Qu       7291 E=     -388.2232325930 steps=  696 RMS= 0.92935E-03 Markov E=    -397.4230231     t=    21417.5
Qu       7292 E=     -385.3384649360 steps=  564 RMS= 0.88107E-03 Markov E=    -397.4230231     t=    21419.2
Qu       7293 E=     -369.0601990352 steps=  512 RMS= 0.84943E-03 Markov E=    -397.4230231     t=    21420.7
Qu       7294 E=     -390.5918265024 steps=  708 RMS= 0.83716E-03 Markov E=    -397.4230231     t=    21423.1
Qu       7295 E=     -386.8946369753 steps=  616 RMS= 0.91569E-03 Markov E=    -397.4230231     t=    21425.0
Qu       7296 E=     -395.6681748150 steps=  368 RMS= 0.92668E-03 Markov E=    -397.4230231     t=    21425.9
Qu       7297 E=     -391.7111891479 steps=  505 RMS= 0.86689E-03 Markov E=    -397.4230231     t=    21427.4
Qu       7298 E=     -376.0192975429 steps=  660 RMS= 0.81576E-03 Markov E=    -391.7111891     t=    21429.5
Qu       7299 E=     -378.9347751569 steps=  731 RMS= 0.66689E-03 Markov E=    -391.7111891     t=    21431.9
Qu       7300 E=     -393.6834931545 steps=  589 RMS= 0.98868E-03 Markov E=    -391.7111891     t=    21433.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       7301 E=     -393.6835177436 steps=  495 RMS= 0.99094E-03 Markov E=    -393.6834932     t=    21435.2
Qu       7302 E=     -394.7629957010 steps=  656 RMS= 0.79603E-03 Markov E=    -393.6835177     t=    21437.4
Qu       7303 E=     -386.2796701645 steps=  627 RMS= 0.77642E-03 Markov E=    -394.7629957     t=    21439.4
Qu       7304 E=     2108.8630384640 steps=  838 RMS= 0.94779E-03 Markov E=    -394.7629957     t=    21442.4
Qu       7305 E=     -394.7630719145 steps=  641 RMS= 0.57745E-03 Markov E=    -394.7629957     t=    21444.5
Qu       7306 E=     -393.7139778693 steps=  609 RMS= 0.94466E-03 Markov E=    -394.7630719     t=    21446.5
Qu       7307 E=     -393.7139775114 steps=  639 RMS= 0.89904E-03 Markov E=    -393.7139779     t=    21448.6
Qu       7308 E=     -385.3167930306 steps=  494 RMS= 0.80640E-03 Markov E=    -393.7139775     t=    21450.0
Qu       7309 E=     -383.5526404459 steps=  670 RMS= 0.77399E-03 Markov E=    -393.7139775     t=    21452.2
Qu       7310 E=     -391.8157784929 steps=  740 RMS= 0.98551E-03 Markov E=    -393.7139775     t=    21454.8
Qu       7311 E=     -393.8765208092 steps=  911 RMS= 0.88124E-03 Markov E=    -393.7139775     t=    21458.0
Qu       7312 E=     -376.2195586352 steps=  747 RMS= 0.88275E-03 Markov E=    -393.8765208     t=    21460.5
Qu       7313 E=     -383.2390368277 steps=  793 RMS= 0.96545E-03 Markov E=    -393.8765208     t=    21463.2
Qu       7314 E=     -393.8764983091 steps=  759 RMS= 0.95197E-03 Markov E=    -393.8765208     t=    21465.7
Qu       7315 E=     -376.7988406714 steps=  860 RMS= 0.81076E-03 Markov E=    -393.8764983     t=    21468.7
Qu       7316 E=     -387.3846244353 steps=  681 RMS= 0.93024E-03 Markov E=    -393.8764983     t=    21470.9
Qu       7317 E=     -388.8318827414 steps=  597 RMS= 0.79586E-03 Markov E=    -393.8764983     t=    21472.7
Qu       7318 E=     -394.1014153379 steps=  492 RMS= 0.88322E-03 Markov E=    -393.8764983     t=    21474.2
Qu       7319 E=     -392.0034885253 steps=  601 RMS= 0.79810E-03 Markov E=    -394.1014153     t=    21476.1
Qu       7320 E=     -394.7630072877 steps=  415 RMS= 0.72627E-03 Markov E=    -394.1014153     t=    21477.2
Qu       7321 E=     -394.5350215353 steps=  786 RMS= 0.89704E-03 Markov E=    -394.7630073     t=    21479.9
Qu       7322 E=     -394.5350050007 steps=  430 RMS= 0.76539E-03 Markov E=    -394.5350215     t=    21481.1
Qu       7323 E=     -396.3847798379 steps= 1258 RMS= 0.80795E-03 Markov E=    -394.5350050     t=    21485.8
Qu       7324 E=     -384.1378320494 steps=  651 RMS= 0.95420E-03 Markov E=    -396.3847798     t=    21487.9
Qu       7325 E=     -388.2291175659 steps=  534 RMS= 0.97581E-03 Markov E=    -396.3847798     t=    21489.5
Qu       7326 E=     -382.8292038405 steps=  707 RMS= 0.73362E-03 Markov E=    -396.3847798     t=    21491.8
Qu       7327 E=     -392.3644602392 steps=  612 RMS= 0.86425E-03 Markov E=    -396.3847798     t=    21493.8
Qu       7328 E=     -396.3847040808 steps=  608 RMS= 0.96518E-03 Markov E=    -396.3847798     t=    21495.7
Qu       7329 E=     -392.4235443603 steps=  790 RMS= 0.98784E-03 Markov E=    -396.3847041     t=    21498.5
Qu       7330 E=     -382.3122954386 steps=  858 RMS= 0.87405E-03 Markov E=    -392.4235444     t=    21501.5
Qu       7331 E=     -392.2206349098 steps=  660 RMS= 0.62737E-03 Markov E=    -392.4235444     t=    21503.7
Qu       7332 E=     -389.7420052246 steps=  391 RMS= 0.99891E-03 Markov E=    -392.4235444     t=    21504.8
Qu       7333 E=     -392.4235368067 steps=  475 RMS= 0.96098E-03 Markov E=    -392.4235444     t=    21506.2
Qu       7334 E=     -383.0638790987 steps=  688 RMS= 0.83569E-03 Markov E=    -392.4235368     t=    21508.5
WARNING - Quench    7335  did not converge
Qu       7335 E=  1269189.8353966660 steps=10000 RMS= 0.41693     Markov E=    -392.4235368     t=    21554.2
Qu       7336 E=     -392.4874002551 steps=  625 RMS= 0.94657E-03 Markov E=    -392.4235368     t=    21556.2
Qu       7337 E=     -383.4372698052 steps=  713 RMS= 0.97079E-03 Markov E=    -392.4874003     t=    21558.5
Qu       7338 E=     -380.0739429640 steps=  702 RMS= 0.93470E-03 Markov E=    -392.4874003     t=    21560.7
Qu       7339 E=     -392.4874108070 steps=  616 RMS= 0.92824E-03 Markov E=    -392.4874003     t=    21562.7
Qu       7340 E=     -391.9630351520 steps=  708 RMS= 0.81482E-03 Markov E=    -392.4874108     t=    21565.1
Qu       7341 E=     -394.4732720057 steps=  826 RMS= 0.59285E-03 Markov E=    -392.4874108     t=    21567.9
Qu       7342 E=     -394.5349892387 steps=  595 RMS= 0.96672E-03 Markov E=    -394.4732720     t=    21569.8
Qu       7343 E=     -396.3847561787 steps=  882 RMS= 0.98191E-03 Markov E=    -394.5349892     t=    21572.9
Qu       7344 E=     3284.5638985983 steps=  842 RMS= 0.97730E-03 Markov E=    -396.3847562     t=    21575.9
Qu       7345 E=     -392.2568600580 steps=  653 RMS= 0.92165E-03 Markov E=    -396.3847562     t=    21578.0
Qu       7346 E=     -380.1003757131 steps=  642 RMS= 0.95044E-03 Markov E=    -396.3847562     t=    21580.1
Qu       7347 E=     -394.9208437366 steps=  953 RMS= 0.77939E-03 Markov E=    -396.3847562     t=    21583.5
Qu       7348 E=     -396.3847626808 steps=  695 RMS= 0.64719E-03 Markov E=    -396.3847562     t=    21585.8
WARNING - Quench    7349  did not converge
Qu       7349 E=  1038556.9712733060 steps=10000 RMS=  4.2227     Markov E=    -396.3847627     t=    21630.8
Qu       7350 E=     -372.6408549691 steps=  835 RMS= 0.81531E-03 Markov E=    -396.3847627     t=    21633.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       7351 E=     -395.7329682101 steps=  808 RMS= 0.95265E-03 Markov E=    -396.3847627     t=    21636.5
Qu       7352 E=     -381.5170217372 steps=  862 RMS= 0.82143E-03 Markov E=    -395.7329682     t=    21639.4
Qu       7353 E=     -387.2003032022 steps=  548 RMS= 0.82095E-03 Markov E=    -395.7329682     t=    21641.1
WARNING - Quench    7354  did not converge
Qu       7354 E=  1013000.7731687700 steps=10000 RMS=  2.0375     Markov E=    -395.7329682     t=    21687.0
Qu       7355 E=     -392.1741378867 steps=  873 RMS= 0.66182E-03 Markov E=    -395.7329682     t=    21690.1
Qu       7356 E=     -388.8076495547 steps=  500 RMS= 0.80025E-03 Markov E=    -395.7329682     t=    21691.5
Qu       7357 E=     -395.7446817118 steps=  556 RMS= 0.90004E-03 Markov E=    -395.7329682     t=    21693.2
Qu       7358 E=     -390.9137918671 steps=  634 RMS= 0.81292E-03 Markov E=    -395.7446817     t=    21695.2
Qu       7359 E=     -397.8426869246 steps=  815 RMS= 0.97104E-03 Markov E=    -395.7446817     t=    21698.0
Qu       7360 E=     -395.9453008347 steps=  837 RMS= 0.89645E-03 Markov E=    -397.8426869     t=    21701.0
Qu       7361 E=     -389.1060675525 steps=  727 RMS= 0.66094E-03 Markov E=    -397.8426869     t=    21703.4
Qu       7362 E=     -373.7668043879 steps= 1310 RMS= 0.98770E-03 Markov E=    -397.8426869     t=    21708.1
Qu       7363 E=     -393.1814580820 steps=  825 RMS= 0.68515E-03 Markov E=    -397.8426869     t=    21710.9
Qu       7364 E=     -375.9468831561 steps=  861 RMS= 0.57281E-03 Markov E=    -397.8426869     t=    21713.8
Qu       7365 E=     -397.8811827929 steps=  499 RMS= 0.83878E-03 Markov E=    -397.8426869     t=    21715.3
Qu       7366 E=     -394.3229467385 steps=  739 RMS= 0.71534E-03 Markov E=    -397.8811828     t=    21717.8
Qu       7367 E=     -384.4306885123 steps=  753 RMS= 0.96212E-03 Markov E=    -394.3229467     t=    21720.3
Qu       7368 E=     -396.9763760733 steps=  852 RMS= 0.80235E-03 Markov E=    -394.3229467     t=    21723.4
Qu       7369 E=     -390.2376373157 steps=  477 RMS= 0.98608E-03 Markov E=    -396.9763761     t=    21724.8
Qu       7370 E=     -395.7448137795 steps=  779 RMS= 0.97177E-03 Markov E=    -396.9763761     t=    21727.4
Qu       7371 E=     -394.4773638110 steps=  427 RMS= 0.98741E-03 Markov E=    -395.7448138     t=    21728.6
Qu       7372 E=     -389.6076035117 steps=  768 RMS= 0.88109E-03 Markov E=    -395.7448138     t=    21731.3
Qu       7373 E=     -394.9345389394 steps=  646 RMS= 0.99955E-03 Markov E=    -395.7448138     t=    21733.3
Qu       7374 E=     -377.7585998541 steps=  729 RMS= 0.97459E-03 Markov E=    -394.9345389     t=    21735.5
Qu       7375 E=     -387.3269854862 steps=  737 RMS= 0.95140E-03 Markov E=    -394.9345389     t=    21738.0
Qu       7376 E=     -382.6132649636 steps=  736 RMS= 0.72543E-03 Markov E=    -394.9345389     t=    21740.5
Qu       7377 E=     -394.9346253404 steps=  694 RMS= 0.90602E-03 Markov E=    -394.9345389     t=    21742.8
Qu       7378 E=     -395.7447724534 steps=  730 RMS= 0.99992E-03 Markov E=    -394.9346253     t=    21745.3
Qu       7379 E=     -391.3213038287 steps=  678 RMS= 0.90224E-03 Markov E=    -395.7447725     t=    21747.5
Qu       7380 E=     -395.7448436959 steps=  608 RMS= 0.82372E-03 Markov E=    -395.7447725     t=    21749.4
Qu       7381 E=     -395.9452983470 steps=  738 RMS= 0.96705E-03 Markov E=    -395.7448437     t=    21751.9
Qu       7382 E=     -395.9452977627 steps=  577 RMS= 0.92442E-03 Markov E=    -395.9452983     t=    21753.7
Qu       7383 E=     -389.3598283994 steps=  788 RMS= 0.86679E-03 Markov E=    -395.9452978     t=    21756.4
Qu       7384 E=     -389.8371497719 steps=  722 RMS= 0.97362E-03 Markov E=    -395.9452978     t=    21758.9
Qu       7385 E=     -384.1434266826 steps=  525 RMS= 0.97364E-03 Markov E=    -395.9452978     t=    21760.5
Qu       7386 E=     -388.1907534424 steps=  887 RMS= 0.91141E-03 Markov E=    -395.9452978     t=    21763.6
Qu       7387 E=     -395.9453081917 steps=  693 RMS= 0.90715E-03 Markov E=    -395.9452978     t=    21765.8
Qu       7388 E=     -389.7322572194 steps= 1361 RMS= 0.76655E-03 Markov E=    -395.9453082     t=    21771.0
Qu       7389 E=     -378.1138245924 steps=  727 RMS= 0.44798E-03 Markov E=    -395.9453082     t=    21773.4
Qu       7390 E=     -395.9453448803 steps=  939 RMS= 0.69828E-03 Markov E=    -395.9453082     t=    21776.7
Qu       7391 E=     -395.7329847183 steps=  492 RMS= 0.90526E-03 Markov E=    -395.9453449     t=    21778.1
Qu       7392 E=     -391.2713321908 steps=  694 RMS= 0.93691E-03 Markov E=    -395.7329847     t=    21780.5
Qu       7393 E=     -376.1014643950 steps=  936 RMS= 0.87454E-03 Markov E=    -395.7329847     t=    21783.5
Qu       7394 E=     -387.5813641386 steps=  679 RMS= 0.67467E-03 Markov E=    -395.7329847     t=    21785.7
Qu       7395 E=     -395.7329536837 steps=  800 RMS= 0.70920E-03 Markov E=    -395.7329847     t=    21788.4
Qu       7396 E=     -389.7529867979 steps=  559 RMS= 0.87747E-03 Markov E=    -395.7329537     t=    21790.1
Qu       7397 E=     -395.7329535787 steps=  510 RMS= 0.87877E-03 Markov E=    -395.7329537     t=    21791.6
Qu       7398 E=     -395.7329510203 steps=  433 RMS= 0.98469E-03 Markov E=    -395.7329536     t=    21792.8
Qu       7399 E=     -382.3424257065 steps=  986 RMS= 0.66020E-03 Markov E=    -395.7329510     t=    21796.4
Qu       7400 E=     -392.6540476867 steps=  617 RMS= 0.84761E-03 Markov E=    -395.7329510     t=    21798.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       7401 E=     -394.9346150344 steps=  491 RMS= 0.93015E-03 Markov E=    -395.7329510     t=    21799.9
Qu       7402 E=     -395.9453284463 steps=  823 RMS= 0.77240E-03 Markov E=    -394.9346150     t=    21802.7
Qu       7403 E=     -395.9453446853 steps=  908 RMS= 0.76282E-03 Markov E=    -395.9453284     t=    21805.9
Qu       7404 E=     -376.4679387018 steps=  854 RMS= 0.87099E-03 Markov E=    -395.9453447     t=    21808.9
Qu       7405 E=     -389.9722757045 steps= 1181 RMS= 0.63996E-03 Markov E=    -395.9453447     t=    21813.2
Qu       7406 E=     -392.2697634533 steps=  680 RMS= 0.99021E-03 Markov E=    -395.9453447     t=    21815.5
Qu       7407 E=     -395.9453357579 steps=  556 RMS= 0.85527E-03 Markov E=    -395.9453447     t=    21817.3
Qu       7408 E=     -387.0478843358 steps=  684 RMS= 0.90134E-03 Markov E=    -395.9453358     t=    21819.4
Qu       7409 E=     -392.6540552127 steps=  679 RMS= 0.79944E-03 Markov E=    -395.9453358     t=    21821.7
Qu       7410 E=     -395.9447624777 steps=  427 RMS= 0.96540E-03 Markov E=    -395.9453358     t=    21822.8
Qu       7411 E=     -388.4960637404 steps=  752 RMS= 0.52953E-03 Markov E=    -395.9447625     t=    21825.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7412  did not converge
Qu       7412 E=   415899.7176508617 steps= 9177 RMS= 0.11969E-02 Markov E=    -395.9447625     t=    21866.7
Qu       7413 E=     -390.2665750498 steps=  828 RMS= 0.67439E-03 Markov E=    -395.9447625     t=    21869.5
Qu       7414 E=     -383.7957347712 steps=  717 RMS= 0.96510E-03 Markov E=    -395.9447625     t=    21871.8
Qu       7415 E=     -381.1831883695 steps=  830 RMS= 0.68323E-03 Markov E=    -395.9447625     t=    21874.6
Qu       7416 E=     -390.8173077668 steps=  450 RMS= 0.96860E-03 Markov E=    -395.9447625     t=    21875.8
Qu       7417 E=     -395.7448163359 steps=  502 RMS= 0.85471E-03 Markov E=    -395.9447625     t=    21877.3
Qu       7418 E=     -389.6071419089 steps=  715 RMS= 0.90402E-03 Markov E=    -395.7448163     t=    21879.7
Qu       7419 E=     -388.3346255190 steps= 1004 RMS= 0.74587E-03 Markov E=    -395.7448163     t=    21883.4
Qu       7420 E=     -392.8711046639 steps=  687 RMS= 0.95731E-03 Markov E=    -395.7448163     t=    21885.7
Qu       7421 E=     -396.0151948140 steps=  539 RMS= 0.96011E-03 Markov E=    -395.7448163     t=    21887.3
Qu       7422 E=     -390.3424763819 steps=  706 RMS= 0.87146E-03 Markov E=    -396.0151948     t=    21889.7
Qu       7423 E=     -385.9500234106 steps=  870 RMS= 0.89528E-03 Markov E=    -396.0151948     t=    21892.8
Qu       7424 E=     -394.1272837803 steps=  732 RMS= 0.83624E-03 Markov E=    -396.0151948     t=    21895.3
Qu       7425 E=     -396.1034283640 steps=  716 RMS= 0.61883E-03 Markov E=    -394.1272838     t=    21897.7
Qu       7426 E=     -385.3067126608 steps=  727 RMS= 0.79548E-03 Markov E=    -396.1034284     t=    21900.3
Qu       7427 E=     -370.9869228748 steps=  697 RMS= 0.86697E-03 Markov E=    -396.1034284     t=    21902.5
Qu       7428 E=     -376.0066379333 steps=  960 RMS= 0.71345E-03 Markov E=    -396.1034284     t=    21905.9
Qu       7429 E=     -384.6556746174 steps=  774 RMS= 0.76271E-03 Markov E=    -396.1034284     t=    21908.4
Qu       7430 E=     -392.3849091178 steps=  636 RMS= 0.67017E-03 Markov E=    -396.1034284     t=    21910.4
Qu       7431 E=     -396.1034332626 steps=  624 RMS= 0.96673E-03 Markov E=    -396.1034284     t=    21912.5
Qu       7432 E=     -393.4319073907 steps=  713 RMS= 0.96694E-03 Markov E=    -396.1034333     t=    21914.9
Qu       7433 E=     -393.4319655467 steps=  512 RMS= 0.49575E-03 Markov E=    -393.4319074     t=    21916.4
Qu       7434 E=     -381.6187657030 steps= 1150 RMS= 0.70206E-03 Markov E=    -393.4319655     t=    21920.5
Qu       7435 E=     -395.7892825425 steps=  702 RMS= 0.92909E-03 Markov E=    -393.4319655     t=    21922.9
Qu       7436 E=     -382.0326919902 steps=  700 RMS= 0.97962E-03 Markov E=    -395.7892825     t=    21925.2
Qu       7437 E=     -394.1274933472 steps=  704 RMS= 0.94627E-03 Markov E=    -395.7892825     t=    21927.5
Qu       7438 E=   402967.0351955509 steps= 9105 RMS= 0.99249E-03 Markov E=    -395.7892825     t=    21967.7
Qu       7439 E=     -397.4388753480 steps=  501 RMS= 0.56794E-03 Markov E=    -395.7892825     t=    21969.2
Qu       7440 E=     -385.0072558336 steps=  803 RMS= 0.90048E-03 Markov E=    -397.4388753     t=    21971.8
Qu       7441 E=     -386.8097244487 steps=  850 RMS= 0.83925E-03 Markov E=    -397.4388753     t=    21974.7
Qu       7442 E=     -396.5420375791 steps=  621 RMS= 0.79354E-03 Markov E=    -397.4388753     t=    21976.7
Qu       7443 E=     -377.9944057596 steps=  917 RMS= 0.96395E-03 Markov E=    -397.4388753     t=    21980.0
Qu       7444 E=     -397.4388806336 steps=  696 RMS= 0.93639E-03 Markov E=    -397.4388753     t=    21982.4
Qu       7445 E=     -396.5420568315 steps=  742 RMS= 0.95034E-03 Markov E=    -397.4388806     t=    21984.9
Qu       7446 E=     -396.5420576593 steps=  675 RMS= 0.82413E-03 Markov E=    -397.4388806     t=    21987.2
Qu       7447 E=     -393.3697162119 steps=  640 RMS= 0.83203E-03 Markov E=    -397.4388806     t=    21989.3
Qu       7448 E=     -396.9158986386 steps=  642 RMS= 0.66092E-03 Markov E=    -397.4388806     t=    21991.3
Qu       7449 E=     -389.1767641741 steps=  462 RMS= 0.74821E-03 Markov E=    -396.9158986     t=    21992.7
Qu       7450 E=     -396.0735867260 steps=  925 RMS= 0.91205E-03 Markov E=    -396.9158986     t=    21996.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       7451 E=     -397.1341115904 steps=  652 RMS= 0.84764E-03 Markov E=    -396.0735867     t=    21998.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7452  did not converge
Qu       7452 E=     2893.3502516647 steps=  105 RMS=  5885.6     Markov E=    -397.1341116     t=    21999.1
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu       7453 E=     -397.4053095518 steps=  599 RMS= 0.88273E-03 Markov E=    -397.1341116     t=    22001.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu       7454 E=   429949.0545296354 steps= 5270 RMS= 0.71669E-03 Markov E=    -397.4053096     t=    22025.1
Qu       7455 E=     -397.1341264013 steps=  442 RMS= 0.86105E-03 Markov E=    -397.4053096     t=    22026.4
Qu       7456 E=     -387.3348617209 steps= 1142 RMS= 0.86368E-03 Markov E=    -397.1341264     t=    22030.8
Qu       7457 E=     -386.9594834961 steps=  745 RMS= 0.61772E-03 Markov E=    -397.1341264     t=    22033.3
Qu       7458 E=     -396.0694502404 steps=  420 RMS= 0.97197E-03 Markov E=    -397.1341264     t=    22034.5
Qu       7459 E=     -399.3322779366 steps=  742 RMS= 0.76811E-03 Markov E=    -396.0694502     t=    22037.0
Qu       7460 E=     -392.9119547512 steps= 1037 RMS= 0.97025E-03 Markov E=    -399.3322779     t=    22040.9
Qu       7461 E=     -395.6467517591 steps=  762 RMS= 0.78154E-03 Markov E=    -399.3322779     t=    22043.6
Qu       7462 E=     -380.7579067142 steps=  878 RMS= 0.88602E-03 Markov E=    -399.3322779     t=    22046.7
Qu       7463 E=     -393.3672749162 steps=  762 RMS= 0.75689E-03 Markov E=    -399.3322779     t=    22049.3
WARNING - Quench    7464  did not converge
Qu       7464 E=  1035855.0404222930 steps=10000 RMS= 0.48678     Markov E=    -399.3322779     t=    22095.1
Qu       7465 E=     -391.9472636618 steps=  603 RMS= 0.68546E-03 Markov E=    -399.3322779     t=    22097.0
Qu       7466 E=     -387.2288300905 steps=  882 RMS= 0.98299E-03 Markov E=    -399.3322779     t=    22100.0
Qu       7467 E=     -393.3672419698 steps=  672 RMS= 0.70246E-03 Markov E=    -399.3322779     t=    22102.2
Qu       7468 E=     -389.1682786325 steps=  577 RMS= 0.90414E-03 Markov E=    -399.3322779     t=    22104.0
Qu       7469 E=   429082.9320962161 steps= 5832 RMS= 0.90339E-03 Markov E=    -399.3322779     t=    22129.4
Qu       7470 E=     -379.4923499356 steps=  612 RMS= 0.98530E-03 Markov E=    -399.3322779     t=    22131.3
Qu       7471 E=     -391.3947565299 steps=  477 RMS= 0.84076E-03 Markov E=    -399.3322779     t=    22132.7
Qu       7472 E=     -394.5059715396 steps=  376 RMS= 0.88811E-03 Markov E=    -399.3322779     t=    22133.6
Qu       7473 E=     -383.7189117175 steps=  829 RMS= 0.72197E-03 Markov E=    -399.3322779     t=    22136.4
Qu       7474 E=     -399.3322729568 steps=  428 RMS= 0.92979E-03 Markov E=    -399.3322779     t=    22137.5
Qu       7475 E=     -395.8661954073 steps=  771 RMS= 0.94737E-03 Markov E=    -399.3322730     t=    22140.2
Qu       7476 E=   416291.5900072238 steps= 9132 RMS= 0.76573E-03 Markov E=    -399.3322730     t=    22181.2
Qu       7477 E=     -399.3322700432 steps=  703 RMS= 0.96997E-03 Markov E=    -399.3322730     t=    22183.6
Qu       7478 E=     -392.9055289283 steps=  761 RMS= 0.89304E-03 Markov E=    -399.3322700     t=    22186.1
Qu       7479 E=     -377.1947114160 steps=  967 RMS= 0.91444E-03 Markov E=    -392.9055289     t=    22189.4
Qu       7480 E=     -392.0671030625 steps=  684 RMS= 0.74178E-03 Markov E=    -392.9055289     t=    22191.7
Qu       7481 E=     -394.6821926382 steps= 1197 RMS= 0.94441E-03 Markov E=    -392.9055289     t=    22196.2
Qu       7482 E=     -394.5140940533 steps=  491 RMS= 0.86581E-03 Markov E=    -394.6821926     t=    22197.7
Qu       7483 E=     -389.7586552368 steps=  677 RMS= 0.96518E-03 Markov E=    -394.5140941     t=    22199.9
Qu       7484 E=     -384.1156673602 steps= 1257 RMS= 0.68316E-03 Markov E=    -394.5140941     t=    22204.7
Qu       7485 E=     -386.6679933104 steps=  592 RMS= 0.99878E-03 Markov E=    -394.5140941     t=    22206.6
Qu       7486 E=     -377.3571690662 steps=  895 RMS= 0.87570E-03 Markov E=    -394.5140941     t=    22209.6
Qu       7487 E=     -383.7479782533 steps=  474 RMS= 0.95647E-03 Markov E=    -394.5140941     t=    22211.0
Qu       7488 E=     -392.9239126707 steps=  780 RMS= 0.93171E-03 Markov E=    -394.5140941     t=    22213.7
Qu       7489 E=     -390.1036434435 steps=  627 RMS= 0.85310E-03 Markov E=    -394.5140941     t=    22215.8
Qu       7490 E=     -394.9921377067 steps=  436 RMS= 0.96984E-03 Markov E=    -394.5140941     t=    22217.0
Qu       7491 E=     -391.7087146040 steps=  713 RMS= 0.66618E-03 Markov E=    -394.9921377     t=    22219.4
Qu       7492 E=     -381.3768975406 steps=  487 RMS= 0.84968E-03 Markov E=    -394.9921377     t=    22220.9
Qu       7493 E=     -381.0436676191 steps=  762 RMS= 0.95699E-03 Markov E=    -394.9921377     t=    22223.5
Qu       7494 E=     -386.6514898568 steps=  499 RMS= 0.71121E-03 Markov E=    -394.9921377     t=    22225.0
Qu       7495 E=     -385.4920494910 steps=  688 RMS= 0.79220E-03 Markov E=    -394.9921377     t=    22227.2
Qu       7496 E=     -397.6177015203 steps=  484 RMS= 0.95559E-03 Markov E=    -394.9921377     t=    22228.6
Qu       7497 E=     -386.9978767412 steps=  640 RMS= 0.72000E-03 Markov E=    -397.6177015     t=    22230.7
Qu       7498 E=     -392.1769963955 steps=  767 RMS= 0.65831E-03 Markov E=    -397.6177015     t=    22233.3
Qu       7499 E=     -390.2900713193 steps= 1131 RMS= 0.98194E-03 Markov E=    -397.6177015     t=    22237.5
Qu       7500 E=     -389.1993892742 steps= 1128 RMS= 0.99713E-03 Markov E=    -397.6177015     t=    22241.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       7501 E=     -397.6176991615 steps=  584 RMS= 0.70394E-03 Markov E=    -397.6177015     t=    22243.6
Qu       7502 E=     -388.2650940984 steps=  499 RMS= 0.99924E-03 Markov E=    -397.6176992     t=    22245.0
Qu       7503 E=     -393.6843759202 steps=  912 RMS= 0.55374E-03 Markov E=    -397.6176992     t=    22248.3
Qu       7504 E=     -393.9287521476 steps=  611 RMS= 0.91259E-03 Markov E=    -397.6176992     t=    22250.3
Qu       7505 E=     -398.3720468982 steps=  449 RMS= 0.86623E-03 Markov E=    -397.6176992     t=    22251.5
Qu       7506 E=     -390.2902462225 steps=  945 RMS= 0.90197E-03 Markov E=    -398.3720469     t=    22254.9
Qu       7507 E=     -398.3720175338 steps=  439 RMS= 0.90850E-03 Markov E=    -398.3720469     t=    22256.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7508  did not converge
Qu       7508 E=   415727.7569843984 steps= 6842 RMS= 0.16133E-02 Markov E=    -398.3720175     t=    22286.5
Qu       7509 E=     -382.6668956466 steps=  551 RMS= 0.97075E-03 Markov E=    -398.3720175     t=    22288.2
Qu       7510 E=     -386.7768787832 steps=  732 RMS= 0.56831E-03 Markov E=    -398.3720175     t=    22290.7
Qu       7511 E=     -397.6176814441 steps=  513 RMS= 0.97204E-03 Markov E=    -398.3720175     t=    22292.2
Qu       7512 E=     -382.4555229788 steps=  781 RMS= 0.78336E-03 Markov E=    -397.6176814     t=    22294.8
Qu       7513 E=     -397.0310531092 steps=  749 RMS= 0.62312E-03 Markov E=    -397.6176814     t=    22297.4
Qu       7514 E=     -380.3137333211 steps=  953 RMS= 0.88579E-03 Markov E=    -397.0310531     t=    22300.7
Qu       7515 E=     -392.8379423976 steps=  528 RMS= 0.94607E-03 Markov E=    -397.0310531     t=    22302.3
Qu       7516 E=     -393.2854468893 steps=  637 RMS= 0.90739E-03 Markov E=    -397.0310531     t=    22304.4
Qu       7517 E=     -393.7353548733 steps=  655 RMS= 0.95368E-03 Markov E=    -397.0310531     t=    22306.5
Qu       7518 E=     -397.0309956136 steps=  489 RMS= 0.97966E-03 Markov E=    -397.0310531     t=    22307.9
Qu       7519 E=     -386.6803899313 steps=  725 RMS= 0.97726E-03 Markov E=    -397.0309956     t=    22310.2
Qu       7520 E=     -393.2002749853 steps=  709 RMS= 0.59230E-03 Markov E=    -397.0309956     t=    22312.6
Qu       7521 E=     -384.7469402379 steps=  466 RMS= 0.75903E-03 Markov E=    -397.0309956     t=    22313.9
Qu       7522 E=     -397.1688192392 steps=  506 RMS= 0.96574E-03 Markov E=    -397.0309956     t=    22315.4
Qu       7523 E=     -397.1688819206 steps=  635 RMS= 0.99233E-03 Markov E=    -397.1688192     t=    22317.4
Qu       7524 E=     -388.4958779510 steps= 1149 RMS= 0.84105E-03 Markov E=    -397.1688819     t=    22321.6
Qu       7525 E=     -397.1688699757 steps=  400 RMS= 0.78278E-03 Markov E=    -397.1688819     t=    22322.8
Qu       7526 E=     -388.7117951175 steps=  779 RMS= 0.94710E-03 Markov E=    -397.1688700     t=    22325.8
Qu       7527 E=     -383.3275705518 steps=  639 RMS= 0.89857E-03 Markov E=    -397.1688700     t=    22328.1
Qu       7528 E=     -393.8829929518 steps=  652 RMS= 0.96712E-03 Markov E=    -397.1688700     t=    22330.5
Qu       7529 E=     -376.2470220915 steps=  757 RMS= 0.59489E-03 Markov E=    -397.1688700     t=    22333.6
Qu       7530 E=     -395.5524611905 steps=  404 RMS= 0.76159E-03 Markov E=    -397.1688700     t=    22334.8
Qu       7531 E=     -399.0062346169 steps=  505 RMS= 0.62005E-03 Markov E=    -397.1688700     t=    22336.5
Qu       7532 E=     -399.0062251840 steps=  487 RMS= 0.84980E-03 Markov E=    -399.0062346     t=    22338.1
Qu       7533 E=     -393.3624752257 steps=  707 RMS= 0.91637E-03 Markov E=    -399.0062252     t=    22340.9
Qu       7534 E=     -397.1453078834 steps=  695 RMS= 0.64618E-03 Markov E=    -399.0062252     t=    22343.6
Qu       7535 E=     -388.2498680277 steps=  507 RMS= 0.81515E-03 Markov E=    -399.0062252     t=    22345.3
Qu       7536 E=     -395.2583805554 steps=  619 RMS= 0.98453E-03 Markov E=    -399.0062252     t=    22347.6
Qu       7537 E=     -386.1796012533 steps=  732 RMS= 0.83501E-03 Markov E=    -399.0062252     t=    22350.4
Qu       7538 E=     -399.0062395844 steps=  667 RMS= 0.91347E-03 Markov E=    -399.0062252     t=    22352.9
Qu       7539 E=     -391.8355313584 steps=  764 RMS= 0.96249E-03 Markov E=    -399.0062396     t=    22356.0
Qu       7540 E=     -396.3702682830 steps=  662 RMS= 0.67132E-03 Markov E=    -399.0062396     t=    22358.5
Qu       7541 E=     -394.5612347281 steps=  636 RMS= 0.83749E-03 Markov E=    -399.0062396     t=    22360.9
Qu       7542 E=     -388.6633504408 steps=  639 RMS= 0.96388E-03 Markov E=    -399.0062396     t=    22363.4
Qu       7543 E=     -399.8312544837 steps=  703 RMS= 0.81887E-03 Markov E=    -399.0062396     t=    22366.1
Qu       7544 E=     -392.5212394150 steps=  778 RMS= 0.85143E-03 Markov E=    -399.8312545     t=    22369.2
Qu       7545 E=     -390.9840611543 steps=  683 RMS= 0.87577E-03 Markov E=    -399.8312545     t=    22371.9
Qu       7546 E=     -394.7216295436 steps=  542 RMS= 0.96110E-03 Markov E=    -399.8312545     t=    22373.9
Qu       7547 E=     -398.9997944825 steps=  828 RMS= 0.60705E-03 Markov E=    -399.8312545     t=    22377.4
Qu       7548 E=     -386.4529979326 steps=  921 RMS= 0.63064E-03 Markov E=    -399.8312545     t=    22381.3
Qu       7549 E=     -396.3703031978 steps=  653 RMS= 0.92241E-03 Markov E=    -399.8312545     t=    22383.8
Qu       7550 E=     -386.4051135896 steps=  697 RMS= 0.86592E-03 Markov E=    -399.8312545     t=    22386.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       7551 E=     -392.5349859311 steps=  443 RMS= 0.92384E-03 Markov E=    -399.8312545     t=    22387.7
Qu       7552 E=     -394.5865930932 steps=  529 RMS= 0.91923E-03 Markov E=    -399.8312545     t=    22389.3
Qu       7553 E=     -375.3753416188 steps=  960 RMS= 0.85779E-03 Markov E=    -399.8312545     t=    22392.4
Qu       7554 E=     -393.2780456726 steps=  407 RMS= 0.79362E-03 Markov E=    -399.8312545     t=    22393.5
Qu       7555 E=     -399.8312615504 steps=  440 RMS= 0.99467E-03 Markov E=    -399.8312545     t=    22394.7
Qu       7556 E=     -398.5263633888 steps=  930 RMS= 0.94198E-03 Markov E=    -399.8312616     t=    22398.1
Qu       7557 E=     -391.5542189816 steps=  722 RMS= 0.93188E-03 Markov E=    -399.8312616     t=    22400.5
WARNING - Quench    7558  did not converge
Qu       7558 E=   402714.7944772023 steps=10000 RMS= 0.14933     Markov E=    -399.8312616     t=    22444.7
Qu       7559 E=     -398.9997888721 steps=  513 RMS= 0.90051E-03 Markov E=    -399.8312616     t=    22446.3
Qu       7560 E=     -394.1293785268 steps=  884 RMS= 0.88827E-03 Markov E=    -398.9997889     t=    22449.4
Qu       7561 E=     -383.1245219744 steps=  893 RMS= 0.79381E-03 Markov E=    -398.9997889     t=    22452.3
Qu       7562 E=     -391.8334985027 steps=  545 RMS= 0.97558E-03 Markov E=    -398.9997889     t=    22454.0
Qu       7563 E=     -390.1840750020 steps=  578 RMS= 0.83597E-03 Markov E=    -398.9997889     t=    22455.8
Qu       7564 E=     -393.8457371580 steps=  457 RMS= 0.81978E-03 Markov E=    -398.9997889     t=    22457.1
Qu       7565 E=     -399.3618634189 steps=  571 RMS= 0.84535E-03 Markov E=    -398.9997889     t=    22459.0
Qu       7566 E=     -398.5233023475 steps=  654 RMS= 0.79423E-03 Markov E=    -399.3618634     t=    22461.2
Qu       7567 E=     -392.4652847983 steps=  598 RMS= 0.98624E-03 Markov E=    -399.3618634     t=    22463.1
Qu       7568 E=     -391.3131726667 steps=  854 RMS= 0.57422E-03 Markov E=    -399.3618634     t=    22466.1
Qu       7569 E=     -382.5701698156 steps=  701 RMS= 0.78744E-03 Markov E=    -399.3618634     t=    22468.3
Qu       7570 E=     -390.3151198124 steps=  482 RMS= 0.79112E-03 Markov E=    -399.3618634     t=    22469.6
Qu       7571 E=     -392.0904876459 steps=  740 RMS= 0.78912E-03 Markov E=    -399.3618634     t=    22472.1
Qu       7572 E=     -398.5232966619 steps=  802 RMS= 0.72793E-03 Markov E=    -399.3618634     t=    22474.9
Qu       7573 E=     -401.1278912922 steps= 1108 RMS= 0.98186E-03 Markov E=    -398.5232967     t=    22479.0
Qu       7574 E=     -394.1441797633 steps=  484 RMS= 0.99122E-03 Markov E=    -401.1278913     t=    22480.4
Qu       7575 E=     -395.2453205041 steps=  719 RMS= 0.67708E-03 Markov E=    -401.1278913     t=    22482.8
Qu       7576 E=     -386.7354359412 steps=  580 RMS= 0.80069E-03 Markov E=    -401.1278913     t=    22484.5
Qu       7577 E=     -388.7068602481 steps=  380 RMS= 0.99566E-03 Markov E=    -401.1278913     t=    22485.5
Qu       7578 E=     -384.0599031800 steps=  540 RMS= 0.84284E-03 Markov E=    -401.1278913     t=    22487.1
Qu       7579 E=     -389.6779816170 steps=  715 RMS= 0.90323E-03 Markov E=    -401.1278913     t=    22489.4
Qu       7580 E=     -393.4406572498 steps=  709 RMS= 0.97354E-03 Markov E=    -401.1278913     t=    22491.8
Qu       7581 E=     2090.6275523673 steps= 1093 RMS= 0.95388E-03 Markov E=    -401.1278913     t=    22495.8
Qu       7582 E=     -397.2397198635 steps=  522 RMS= 0.85039E-03 Markov E=    -401.1278913     t=    22497.5
Qu       7583 E=     -380.4071814531 steps=  911 RMS= 0.80447E-03 Markov E=    -401.1278913     t=    22500.6
Qu       7584 E=     -393.4406646586 steps=  508 RMS= 0.95980E-03 Markov E=    -401.1278913     t=    22502.1
Qu       7585 E=     -385.8097204825 steps=  902 RMS= 0.94789E-03 Markov E=    -401.1278913     t=    22505.3
Qu       7586 E=     -384.8164907598 steps=  632 RMS= 0.85278E-03 Markov E=    -401.1278913     t=    22507.2
Qu       7587 E=     -401.1278770652 steps=  397 RMS= 0.84081E-03 Markov E=    -401.1278913     t=    22508.3
Qu       7588 E=     2070.3469191258 steps=  669 RMS= 0.94940E-03 Markov E=    -401.1278771     t=    22510.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7589  did not converge
Qu       7589 E=   400910.4053640285 steps= 5769 RMS= 0.51243E-02 Markov E=    -401.1278771     t=    22536.3
Qu       7590 E=     -393.4406643286 steps=  716 RMS= 0.97130E-03 Markov E=    -401.1278771     t=    22538.7
Qu       7591 E=     -383.6784164479 steps=  563 RMS= 0.91742E-03 Markov E=    -401.1278771     t=    22540.5
Qu       7592 E=     -383.9254625387 steps=  487 RMS= 0.96954E-03 Markov E=    -401.1278771     t=    22541.8
Qu       7593 E=     -384.5561773455 steps=  602 RMS= 0.93357E-03 Markov E=    -401.1278771     t=    22543.6
Qu       7594 E=     -394.1140079821 steps=  501 RMS= 0.70141E-03 Markov E=    -401.1278771     t=    22545.1
Qu       7595 E=     -397.1771175246 steps=  523 RMS= 0.88689E-03 Markov E=    -401.1278771     t=    22546.7
Qu       7596 E=     -389.9989579546 steps=  595 RMS= 0.99921E-03 Markov E=    -401.1278771     t=    22548.5
Qu       7597 E=     -392.0950342386 steps=  606 RMS= 0.57291E-03 Markov E=    -401.1278771     t=    22550.4
Qu       7598 E=     -386.9842842470 steps=  978 RMS= 0.92199E-03 Markov E=    -401.1278771     t=    22553.9
Qu       7599 E=     -401.1278825257 steps=  510 RMS= 0.86408E-03 Markov E=    -401.1278771     t=    22555.4
Qu       7600 E=     -395.2066796325 steps=  512 RMS= 0.88025E-03 Markov E=    -401.1278825     t=    22557.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       7601 E=     -383.8779743309 steps=  928 RMS= 0.85682E-03 Markov E=    -401.1278825     t=    22560.3
Qu       7602 E=     -383.2452675414 steps=  689 RMS= 0.92257E-03 Markov E=    -401.1278825     t=    22562.5
Qu       7603 E=     -401.1278773269 steps=  494 RMS= 0.87133E-03 Markov E=    -401.1278825     t=    22564.0
Qu       7604 E=     -369.4157404399 steps=  832 RMS= 0.99827E-03 Markov E=    -401.1278773     t=    22566.7
Qu       7605 E=     -389.9302639001 steps=  924 RMS= 0.60488E-03 Markov E=    -401.1278773     t=    22569.9
Qu       7606 E=     -398.5696015640 steps=  886 RMS= 0.77749E-03 Markov E=    -401.1278773     t=    22573.1
Qu       7607 E=     -396.5334512586 steps=  508 RMS= 0.91051E-03 Markov E=    -398.5696016     t=    22574.6
Qu       7608 E=     -396.5334502017 steps=  624 RMS= 0.78805E-03 Markov E=    -396.5334513     t=    22576.6
Qu       7609 E=     -388.0119823169 steps=  472 RMS= 0.83036E-03 Markov E=    -396.5334502     t=    22577.9
Qu       7610 E=     -396.4679145569 steps= 1109 RMS= 0.59014E-03 Markov E=    -396.5334502     t=    22582.0
WARNING - Quench    7611  did not converge
Qu       7611 E=  1029464.5894292350 steps=10000 RMS= 0.29899E-01 Markov E=    -396.4679146     t=    22626.6
Qu       7612 E=     -381.6171405472 steps=  421 RMS= 0.91079E-03 Markov E=    -396.4679146     t=    22627.8
Qu       7613 E=     -396.1875617728 steps=  774 RMS= 0.77139E-03 Markov E=    -396.4679146     t=    22630.4
Qu       7614 E=     -387.5316316649 steps=  589 RMS= 0.80312E-03 Markov E=    -396.1875618     t=    22632.2
Qu       7615 E=     -390.8551946446 steps=  758 RMS= 0.76380E-03 Markov E=    -396.1875618     t=    22634.8
Qu       7616 E=     -391.4827919205 steps=  736 RMS= 0.87160E-03 Markov E=    -396.1875618     t=    22637.3
Qu       7617 E=     -396.1874605921 steps=  631 RMS= 0.90589E-03 Markov E=    -396.1875618     t=    22639.3
Qu       7618 E=     -389.7268035889 steps=  502 RMS= 0.93315E-03 Markov E=    -396.1874606     t=    22640.8
Qu       7619 E=     3267.5770331796 steps=  840 RMS= 0.88997E-03 Markov E=    -396.1874606     t=    22643.7
Qu       7620 E=     -376.2859288527 steps= 1136 RMS= 0.58399E-03 Markov E=    -396.1874606     t=    22647.9
WARNING - Quench    7621  did not converge
Qu       7621 E=  1177555.7178530680 steps=10000 RMS=  7.2541     Markov E=    -396.1874606     t=    22692.2
Qu       7622 E=     -383.9974917819 steps= 1028 RMS= 0.75286E-03 Markov E=    -396.1874606     t=    22695.9
Qu       7623 E=     -385.3989680257 steps=  663 RMS= 0.91037E-03 Markov E=    -396.1874606     t=    22698.0
Qu       7624 E=     -390.6702831262 steps=  757 RMS= 0.62459E-03 Markov E=    -396.1874606     t=    22700.6
Qu       7625 E=     -391.2965460885 steps=  842 RMS= 0.71343E-03 Markov E=    -396.1874606     t=    22703.6
Qu       7626 E=     -391.2965507883 steps=  803 RMS= 0.64242E-03 Markov E=    -391.2965461     t=    22706.3
Qu       7627 E=     -394.3254895482 steps=  533 RMS= 0.91516E-03 Markov E=    -391.2965508     t=    22707.9
Qu       7628 E=     -393.8432398790 steps=  580 RMS= 0.87886E-03 Markov E=    -394.3254895     t=    22709.7
Qu       7629 E=     -387.2708370123 steps=  657 RMS= 0.95464E-03 Markov E=    -393.8432399     t=    22711.9
Qu       7630 E=     -393.8432230789 steps=  430 RMS= 0.94427E-03 Markov E=    -393.8432399     t=    22713.1
Qu       7631 E=     -391.6894055492 steps=  407 RMS= 0.84098E-03 Markov E=    -393.8432231     t=    22714.2
Qu       7632 E=     -394.3254745936 steps=  690 RMS= 0.97283E-03 Markov E=    -393.8432231     t=    22716.4
Qu       7633 E=     -394.3254454649 steps=  506 RMS= 0.89909E-03 Markov E=    -394.3254746     t=    22717.9
Qu       7634 E=     -387.8164673233 steps=  476 RMS= 0.82756E-03 Markov E=    -394.3254455     t=    22719.2
Qu       7635 E=     -393.8432368496 steps=  824 RMS= 0.84307E-03 Markov E=    -394.3254455     t=    22722.0
Qu       7636 E=     -385.4325741682 steps=  700 RMS= 0.61363E-03 Markov E=    -393.8432368     t=    22724.3
Qu       7637 E=     -393.8432066316 steps=  421 RMS= 0.96131E-03 Markov E=    -393.8432368     t=    22725.4
Qu       7638 E=     -397.5218688158 steps=  436 RMS= 0.82683E-03 Markov E=    -393.8432066     t=    22726.7
Qu       7639 E=     -389.7972009498 steps=  723 RMS= 0.77985E-03 Markov E=    -397.5218688     t=    22729.2
Qu       7640 E=     -396.6189242021 steps=  656 RMS= 0.97927E-03 Markov E=    -397.5218688     t=    22731.4
Qu       7641 E=     -390.9342995331 steps=  715 RMS= 0.70761E-03 Markov E=    -396.6189242     t=    22733.8
Qu       7642 E=     -396.9322385589 steps=  886 RMS= 0.93411E-03 Markov E=    -396.6189242     t=    22737.0
Qu       7643 E=     -381.7753418683 steps=  879 RMS= 0.98640E-03 Markov E=    -396.9322386     t=    22739.9
Qu       7644 E=     -383.7611515794 steps=  581 RMS= 0.80580E-03 Markov E=    -396.9322386     t=    22741.8
Qu       7645 E=     -396.9322107528 steps=  644 RMS= 0.73754E-03 Markov E=    -396.9322386     t=    22743.8
Qu       7646 E=     -381.0595976663 steps=  889 RMS= 0.73365E-03 Markov E=    -396.9322108     t=    22747.0
Qu       7647 E=     -390.7902266107 steps=  556 RMS= 0.88969E-03 Markov E=    -396.9322108     t=    22748.7
Qu       7648 E=     -393.1245598065 steps=  515 RMS= 0.96608E-03 Markov E=    -396.9322108     t=    22750.2
Qu       7649 E=     -379.5932730593 steps=  895 RMS= 0.78013E-03 Markov E=    -396.9322108     t=    22753.1
Qu       7650 E=     -387.9681214126 steps=  595 RMS= 0.86069E-03 Markov E=    -396.9322108     t=    22755.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       7651 E=     -382.1709845745 steps=  785 RMS= 0.90594E-03 Markov E=    -396.9322108     t=    22757.6
Qu       7652 E=     -381.0259328168 steps=  823 RMS= 0.59266E-03 Markov E=    -396.9322108     t=    22760.3
Qu       7653 E=     -375.5784119895 steps=  960 RMS= 0.95271E-03 Markov E=    -396.9322108     t=    22763.5
Qu       7654 E=     -381.3913796579 steps=  985 RMS= 0.96168E-03 Markov E=    -396.9322108     t=    22767.0
Qu       7655 E=     -392.7480300682 steps=  683 RMS= 0.85791E-03 Markov E=    -396.9322108     t=    22769.3
Qu       7656 E=     -396.9322193047 steps=  486 RMS= 0.98024E-03 Markov E=    -396.9322108     t=    22770.7
Qu       7657 E=     -372.7963437733 steps=  739 RMS= 0.89514E-03 Markov E=    -396.9322193     t=    22773.1
WARNING - Quench    7658  did not converge
Qu       7658 E=  1250508.0722203630 steps=10000 RMS=  1.0540     Markov E=    -396.9322193     t=    22817.9
Qu       7659 E=     -396.9322344868 steps=  621 RMS= 0.97918E-03 Markov E=    -396.9322193     t=    22819.9
Qu       7660 E=     -392.2317797050 steps=  610 RMS= 0.99408E-03 Markov E=    -396.9322345     t=    22821.9
Qu       7661 E=     -397.8309603175 steps=  478 RMS= 0.98806E-03 Markov E=    -396.9322345     t=    22823.2
Qu       7662 E=     -396.1812157128 steps=  700 RMS= 0.89577E-03 Markov E=    -397.8309603     t=    22825.6
Qu       7663 E=     -389.7589541603 steps=  435 RMS= 0.93296E-03 Markov E=    -397.8309603     t=    22826.8
Qu       7664 E=     -379.9466349458 steps= 1112 RMS= 0.78954E-03 Markov E=    -397.8309603     t=    22830.8
Qu       7665 E=     -376.2295299904 steps=  773 RMS= 0.78815E-03 Markov E=    -397.8309603     t=    22833.2
Qu       7666 E=     -397.8309389551 steps=  599 RMS= 0.97530E-03 Markov E=    -397.8309603     t=    22835.1
Qu       7667 E=     -382.6252680871 steps=  890 RMS= 0.68655E-03 Markov E=    -397.8309390     t=    22838.1
Qu       7668 E=     -382.8155266185 steps=  937 RMS= 0.73723E-03 Markov E=    -397.8309390     t=    22841.3
Qu       7669 E=     -395.6473163325 steps=  663 RMS= 0.98491E-03 Markov E=    -397.8309390     t=    22843.4
Qu       7670 E=     -367.6657040891 steps=  806 RMS= 0.88728E-03 Markov E=    -397.8309390     t=    22846.2
Qu       7671 E=     -379.7950336433 steps=  510 RMS= 0.94865E-03 Markov E=    -397.8309390     t=    22847.7
Qu       7672 E=     -387.1742572763 steps=  635 RMS= 0.82768E-03 Markov E=    -397.8309390     t=    22849.8
Qu       7673 E=     -384.4516443253 steps=  725 RMS= 0.70473E-03 Markov E=    -397.8309390     t=    22852.2
Qu       7674 E=     -392.8523821425 steps=  732 RMS= 0.80848E-03 Markov E=    -397.8309390     t=    22854.6
Qu       7675 E=     -379.9005745939 steps=  754 RMS= 0.89307E-03 Markov E=    -397.8309390     t=    22857.0
Qu       7676 E=     -362.7029745262 steps=  889 RMS= 0.65802E-03 Markov E=    -397.8309390     t=    22860.2
Qu       7677 E=     -382.8155149455 steps=  882 RMS= 0.98430E-03 Markov E=    -397.8309390     t=    22863.1
Qu       7678 E=     -379.4330500455 steps= 1032 RMS= 0.97184E-03 Markov E=    -397.8309390     t=    22866.7
Qu       7679 E=     -377.1971944331 steps=  730 RMS= 0.65278E-03 Markov E=    -397.8309390     t=    22869.0
Qu       7680 E=     -397.8309366907 steps=  540 RMS= 0.94060E-03 Markov E=    -397.8309390     t=    22870.7
Qu       7681 E=     -397.8309452804 steps=  512 RMS= 0.97689E-03 Markov E=    -397.8309367     t=    22872.2
Qu       7682 E=     -379.7844045281 steps= 1170 RMS= 0.92523E-03 Markov E=    -397.8309453     t=    22876.5
Qu       7683 E=     -375.9549800458 steps=  708 RMS= 0.81959E-03 Markov E=    -397.8309453     t=    22878.8
Qu       7684 E=     -392.1547237236 steps=  831 RMS= 0.89600E-03 Markov E=    -397.8309453     t=    22881.7
Qu       7685 E=     -379.4196661520 steps=  801 RMS= 0.96973E-03 Markov E=    -397.8309453     t=    22884.3
Qu       7686 E=     -397.8309095155 steps=  670 RMS= 0.86246E-03 Markov E=    -397.8309453     t=    22886.5
Qu       7687 E=     -387.2184609051 steps=  950 RMS= 0.83004E-03 Markov E=    -397.8309095     t=    22889.9
WARNING - Quench    7688  did not converge
Qu       7688 E=   388249.5864623396 steps=10000 RMS= 0.68501     Markov E=    -397.8309095     t=    22935.2
Qu       7689 E=     -377.3864083318 steps=  904 RMS= 0.78344E-03 Markov E=    -397.8309095     t=    22938.4
Qu       7690 E=     -386.2630755317 steps=  808 RMS= 0.99927E-03 Markov E=    -397.8309095     t=    22941.1
Qu       7691 E=     -397.8309568326 steps=  958 RMS= 0.93120E-03 Markov E=    -397.8309095     t=    22944.5
Qu       7692 E=     -387.7717515652 steps=  495 RMS= 0.76712E-03 Markov E=    -397.8309568     t=    22946.0
Qu       7693 E=     -397.9309495875 steps=  458 RMS= 0.95192E-03 Markov E=    -397.8309568     t=    22947.3
Qu       7694 E=     -396.0612355673 steps=  483 RMS= 0.96907E-03 Markov E=    -397.9309496     t=    22948.7
Qu       7695 E=     -397.2565296555 steps=  478 RMS= 0.98121E-03 Markov E=    -397.9309496     t=    22950.1
Qu       7696 E=     -383.6360091340 steps=  866 RMS= 0.87420E-03 Markov E=    -397.9309496     t=    22952.9
Qu       7697 E=     -379.7072530389 steps=  849 RMS= 0.94428E-03 Markov E=    -397.9309496     t=    22955.9
Qu       7698 E=     -368.9955211134 steps=  927 RMS= 0.66173E-03 Markov E=    -397.9309496     t=    22959.0
Qu       7699 E=     -377.4550690281 steps=  783 RMS= 0.81787E-03 Markov E=    -397.9309496     t=    22961.5
Qu       7700 E=     -375.0809541850 steps=  980 RMS= 0.85236E-03 Markov E=    -397.9309496     t=    22964.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       7701 E=     -382.9172053501 steps=  893 RMS= 0.77687E-03 Markov E=    -397.9309496     t=    22967.9
Qu       7702 E=     -382.9178161048 steps=  728 RMS= 0.94562E-03 Markov E=    -397.9309496     t=    22970.3
Qu       7703 E=     -397.9308467109 steps=  311 RMS= 0.92397E-03 Markov E=    -397.9309496     t=    22971.0
Qu       7704 E=     -397.9309553188 steps=  419 RMS= 0.94808E-03 Markov E=    -397.9308467     t=    22972.2
Qu       7705 E=     -389.9294845324 steps=  661 RMS= 0.87864E-03 Markov E=    -397.9309553     t=    22974.4
Qu       7706 E=     -397.6034392862 steps=  568 RMS= 0.99486E-03 Markov E=    -397.9309553     t=    22976.2
Qu       7707 E=     -391.8793341487 steps=  769 RMS= 0.89408E-03 Markov E=    -397.6034393     t=    22978.8
Qu       7708 E=     -397.6033731440 steps=  429 RMS= 0.99112E-03 Markov E=    -397.6034393     t=    22980.0
Qu       7709 E=     -368.7146599698 steps=  764 RMS= 0.98431E-03 Markov E=    -397.6033731     t=    22982.5
Qu       7710 E=     -380.5788714070 steps=  907 RMS= 0.85465E-03 Markov E=    -397.6033731     t=    22985.6
Qu       7711 E=     -391.8792319438 steps=  869 RMS= 0.81265E-03 Markov E=    -397.6033731     t=    22988.6
Qu       7712 E=     -397.6034083327 steps=  405 RMS= 0.90555E-03 Markov E=    -397.6033731     t=    22989.6
Qu       7713 E=     -382.1026343498 steps=  505 RMS= 0.80940E-03 Markov E=    -397.6034083     t=    22991.1
Qu       7714 E=     -397.6034201633 steps=  427 RMS= 0.93195E-03 Markov E=    -397.6034083     t=    22992.3
Qu       7715 E=     -378.6308787383 steps= 1078 RMS= 0.71106E-03 Markov E=    -397.6034202     t=    22996.1
Qu       7716 E=     -387.5637871008 steps=  942 RMS= 0.72824E-03 Markov E=    -397.6034202     t=    22999.5
Qu       7717 E=     -375.3313453703 steps=  656 RMS= 0.95814E-03 Markov E=    -397.6034202     t=    23001.7
Qu       7718 E=     -391.6704286191 steps=  614 RMS= 0.97744E-03 Markov E=    -397.6034202     t=    23003.6
Qu       7719 E=     2993.8520448035 steps=  802 RMS= 0.88111E-03 Markov E=    -397.6034202     t=    23006.4
Qu       7720 E=     -393.7159619510 steps=  500 RMS= 0.93285E-03 Markov E=    -397.6034202     t=    23007.8
Qu       7721 E=     -367.2699012137 steps=  771 RMS= 0.97868E-03 Markov E=    -397.6034202     t=    23010.2
Qu       7722 E=     -382.6368982210 steps=  867 RMS= 0.87746E-03 Markov E=    -397.6034202     t=    23013.2
Qu       7723 E=     -369.0170595900 steps=  648 RMS= 0.90170E-03 Markov E=    -397.6034202     t=    23015.3
Qu       7724 E=     -379.8523451220 steps=  810 RMS= 0.99279E-03 Markov E=    -397.6034202     t=    23018.0
Qu       7725 E=     -377.2112856114 steps=  606 RMS= 0.73058E-03 Markov E=    -397.6034202     t=    23020.0
Qu       7726 E=     -390.5342299019 steps=  613 RMS= 0.94824E-03 Markov E=    -397.6034202     t=    23021.9
Qu       7727 E=     -382.4805303592 steps=  654 RMS= 0.79939E-03 Markov E=    -397.6034202     t=    23024.1
Qu       7728 E=     -387.5637845047 steps=  881 RMS= 0.72862E-03 Markov E=    -397.6034202     t=    23027.2
WARNING - Quench    7729  did not converge
Qu       7729 E=  1858153.6918828490 steps=10000 RMS=  2.1283     Markov E=    -397.6034202     t=    23074.7
Qu       7730 E=     -397.6034189180 steps=  496 RMS= 0.99255E-03 Markov E=    -397.6034202     t=    23076.2
Qu       7731 E=     -388.1322577434 steps= 1096 RMS= 0.86197E-03 Markov E=    -397.6034189     t=    23080.3
Qu       7732 E=     -393.7160118962 steps=  589 RMS= 0.82099E-03 Markov E=    -397.6034189     t=    23082.2
Qu       7733 E=     -383.3190112819 steps=  611 RMS= 0.68759E-03 Markov E=    -397.6034189     t=    23084.2
Qu       7734 E=     -397.6030275357 steps=  695 RMS= 0.96082E-03 Markov E=    -397.6034189     t=    23086.5
Qu       7735 E=     -393.0879014391 steps= 1086 RMS= 0.98271E-03 Markov E=    -397.6030275     t=    23090.6
Qu       7736 E=     -397.6033504705 steps=  492 RMS= 0.78740E-03 Markov E=    -397.6030275     t=    23092.0
Qu       7737 E=     -374.6390756931 steps=  830 RMS= 0.86467E-03 Markov E=    -397.6033505     t=    23094.8
Qu       7738 E=     -397.6034237113 steps=  402 RMS= 0.88362E-03 Markov E=    -397.6033505     t=    23095.9
Qu       7739 E=     -385.5653779043 steps= 1053 RMS= 0.42912E-03 Markov E=    -397.6034237     t=    23099.8
Qu       7740 E=     -367.0032805183 steps=  785 RMS= 0.78707E-03 Markov E=    -397.6034237     t=    23102.6
Qu       7741 E=     -391.8793223208 steps=  809 RMS= 0.82312E-03 Markov E=    -397.6034237     t=    23105.4
Qu       7742 E=     -388.7236091461 steps=  672 RMS= 0.79721E-03 Markov E=    -397.6034237     t=    23107.5
Qu       7743 E=     2098.6908330274 steps=  514 RMS= 0.81551E-03 Markov E=    -397.6034237     t=    23109.1
Qu       7744 E=     -387.5839065069 steps=  698 RMS= 0.56514E-03 Markov E=    -397.6034237     t=    23111.4
Qu       7745 E=     -382.0433535829 steps=  682 RMS= 0.90451E-03 Markov E=    -397.6034237     t=    23113.6
Qu       7746 E=     -382.3298544655 steps=  661 RMS= 0.55528E-03 Markov E=    -397.6034237     t=    23115.8
Qu       7747 E=     -389.8442536208 steps=  650 RMS= 0.71904E-03 Markov E=    -397.6034237     t=    23117.9
Qu       7748 E=     -396.0770049404 steps= 1351 RMS= 0.95481E-03 Markov E=    -397.6034237     t=    23123.1
Qu       7749 E=     -376.6480836508 steps=  755 RMS= 0.89506E-03 Markov E=    -397.6034237     t=    23125.7
Qu       7750 E=     -387.5637507804 steps=  827 RMS= 0.69835E-03 Markov E=    -397.6034237     t=    23128.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       7751 E=     -385.8706057146 steps=  582 RMS= 0.99250E-03 Markov E=    -397.6034237     t=    23130.3
Qu       7752 E=     -392.8004281645 steps= 1051 RMS= 0.87764E-03 Markov E=    -397.6034237     t=    23134.1
Qu       7753 E=     -387.5638171555 steps=  863 RMS= 0.45848E-03 Markov E=    -397.6034237     t=    23137.0
Qu       7754 E=   417293.2830163782 steps= 7495 RMS= 0.90237E-03 Markov E=    -397.6034237     t=    23171.0
Qu       7755 E=     -384.6116528478 steps=  590 RMS= 0.95633E-03 Markov E=    -397.6034237     t=    23172.9
Qu       7756 E=     -384.4003946942 steps=  607 RMS= 0.97641E-03 Markov E=    -397.6034237     t=    23174.8
Qu       7757 E=     -395.0659669771 steps=  505 RMS= 0.92858E-03 Markov E=    -397.6034237     t=    23176.3
Qu       7758 E=     -393.7160179582 steps=  749 RMS= 0.97506E-03 Markov E=    -397.6034237     t=    23178.9
Qu       7759 E=     -392.1571442833 steps=  677 RMS= 0.83948E-03 Markov E=    -397.6034237     t=    23181.2
Qu       7760 E=     -395.3016508093 steps=  796 RMS= 0.86103E-03 Markov E=    -397.6034237     t=    23184.0
Qu       7761 E=     -397.6033947055 steps=  673 RMS= 0.94112E-03 Markov E=    -397.6034237     t=    23186.2
Qu       7762 E=     -394.9395808220 steps=  978 RMS= 0.92843E-03 Markov E=    -397.6033947     t=    23189.8
Qu       7763 E=     -377.6141775195 steps=  860 RMS= 0.59507E-03 Markov E=    -397.6033947     t=    23192.8
Qu       7764 E=     -397.6034329150 steps=  533 RMS= 0.87313E-03 Markov E=    -397.6033947     t=    23194.3
Qu       7765 E=     -397.4695587747 steps=  611 RMS= 0.64772E-03 Markov E=    -397.6034329     t=    23196.2
Qu       7766 E=     -393.3647231177 steps=  347 RMS= 0.98537E-03 Markov E=    -397.4695588     t=    23197.1
Qu       7767 E=     -397.4695629543 steps=  584 RMS= 0.98192E-03 Markov E=    -397.4695588     t=    23198.9
Qu       7768 E=     -391.1141206500 steps=  754 RMS= 0.66977E-03 Markov E=    -397.4695630     t=    23201.5
Qu       7769 E=     -397.4695645667 steps=  499 RMS= 0.88582E-03 Markov E=    -397.4695630     t=    23203.0
Qu       7770 E=     -380.9512756138 steps=  546 RMS= 0.61054E-03 Markov E=    -397.4695646     t=    23204.7
Qu       7771 E=     -383.4746156527 steps=  625 RMS= 0.82510E-03 Markov E=    -397.4695646     t=    23206.7
Qu       7772 E=     -397.4695624244 steps=  481 RMS= 0.66783E-03 Markov E=    -397.4695646     t=    23208.0
Qu       7773 E=     -398.5245267254 steps=  483 RMS= 0.96825E-03 Markov E=    -397.4695624     t=    23209.4
Qu       7774 E=     -389.2920159975 steps=  847 RMS= 0.96178E-03 Markov E=    -398.5245267     t=    23212.4
Qu       7775 E=     -394.5486864855 steps=  802 RMS= 0.92867E-03 Markov E=    -398.5245267     t=    23215.2
Qu       7776 E=     -397.0740416808 steps=  730 RMS= 0.84977E-03 Markov E=    -398.5245267     t=    23217.7
Qu       7777 E=     -396.3756817520 steps=  633 RMS= 0.97677E-03 Markov E=    -397.0740417     t=    23219.7
Qu       7778 E=     -382.2220779691 steps=  900 RMS= 0.92830E-03 Markov E=    -397.0740417     t=    23222.8
Qu       7779 E=     -386.8504746506 steps=  698 RMS= 0.98725E-03 Markov E=    -397.0740417     t=    23225.1
Qu       7780 E=     -397.0740648265 steps=  523 RMS= 0.96242E-03 Markov E=    -397.0740417     t=    23226.7
Qu       7781 E=     -398.8846539969 steps=  764 RMS= 0.96327E-03 Markov E=    -397.0740648     t=    23229.2
Qu       7782 E=     -398.8846765531 steps=  516 RMS= 0.98907E-03 Markov E=    -398.8846540     t=    23230.7
Qu       7783 E=     -398.8846670064 steps=  708 RMS= 0.87750E-03 Markov E=    -398.8846766     t=    23233.1
Qu       7784 E=     -378.1066975624 steps=  872 RMS= 0.93319E-03 Markov E=    -398.8846670     t=    23236.1
Qu       7785 E=     -380.3737280776 steps= 1112 RMS= 0.72339E-03 Markov E=    -398.8846670     t=    23240.0
Qu       7786 E=     -398.8846528720 steps=  503 RMS= 0.97446E-03 Markov E=    -398.8846670     t=    23241.5
Qu       7787 E=     -395.9824062160 steps=  591 RMS= 0.79827E-03 Markov E=    -398.8846529     t=    23243.3
Qu       7788 E=     3275.6081734753 steps= 1191 RMS= 0.70201E-03 Markov E=    -398.8846529     t=    23247.6
Qu       7789 E=     -375.3381912228 steps= 1085 RMS= 0.92426E-03 Markov E=    -398.8846529     t=    23251.5
WARNING - Quench    7790  did not converge
Qu       7790 E=   997880.6318554920 steps=10000 RMS= 0.26141     Markov E=    -398.8846529     t=    23296.6
Qu       7791 E=     -391.5020316185 steps=  523 RMS= 0.94924E-03 Markov E=    -398.8846529     t=    23298.2
Qu       7792 E=     -367.8869890669 steps=  812 RMS= 0.79770E-03 Markov E=    -398.8846529     t=    23301.0
Qu       7793 E=     -397.0740357571 steps=  505 RMS= 0.93485E-03 Markov E=    -398.8846529     t=    23302.5
Qu       7794 E=     -398.8846577379 steps=  777 RMS= 0.99501E-03 Markov E=    -398.8846529     t=    23305.2
Qu       7795 E=     -363.6253514575 steps= 1057 RMS= 0.83650E-03 Markov E=    -398.8846577     t=    23308.8
Qu       7796 E=     -380.3160721547 steps= 1014 RMS= 0.63637E-03 Markov E=    -398.8846577     t=    23312.4
Qu       7797 E=     -394.9676773513 steps=  681 RMS= 0.95043E-03 Markov E=    -398.8846577     t=    23314.6
Qu       7798 E=     -398.8846707709 steps=  608 RMS= 0.85401E-03 Markov E=    -398.8846577     t=    23316.6
Qu       7799 E=     -398.8846690274 steps=  487 RMS= 0.89392E-03 Markov E=    -398.8846708     t=    23318.0
Qu       7800 E=     -398.8846723303 steps=  514 RMS= 0.88211E-03 Markov E=    -398.8846690     t=    23319.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       7801 E=     -398.5245367604 steps=  621 RMS= 0.77276E-03 Markov E=    -398.8846723     t=    23321.6
Qu       7802 E=     -398.5245455342 steps=  477 RMS= 0.78808E-03 Markov E=    -398.5245368     t=    23322.9
Qu       7803 E=     -394.5487037630 steps=  899 RMS= 0.82487E-03 Markov E=    -398.5245455     t=    23326.1
Qu       7804 E=     -361.2225989750 steps=  895 RMS= 0.91156E-03 Markov E=    -398.5245455     t=    23329.3
Qu       7805 E=     -398.5245427114 steps=  508 RMS= 0.72258E-03 Markov E=    -398.5245455     t=    23330.8
Qu       7806 E=     -390.2752534840 steps=  460 RMS= 0.67560E-03 Markov E=    -398.5245427     t=    23332.1
Qu       7807 E=     -397.0740498874 steps=  814 RMS= 0.57772E-03 Markov E=    -398.5245427     t=    23335.0
Qu       7808 E=     -398.5242888546 steps=  403 RMS= 0.96919E-03 Markov E=    -398.5245427     t=    23336.1
Qu       7809 E=     -394.5486992150 steps=  465 RMS= 0.55866E-03 Markov E=    -398.5242889     t=    23337.4
Qu       7810 E=     -385.0130576754 steps=  763 RMS= 0.86583E-03 Markov E=    -398.5242889     t=    23340.1
Qu       7811 E=     -370.8983308476 steps=  938 RMS= 0.88009E-03 Markov E=    -398.5242889     t=    23343.4
Qu       7812 E=     -377.5576319698 steps= 1232 RMS= 0.51899E-03 Markov E=    -398.5242889     t=    23347.8
Qu       7813 E=     -394.5486987540 steps=  530 RMS= 0.93381E-03 Markov E=    -398.5242889     t=    23349.4
Qu       7814 E=     -371.7549965623 steps=  957 RMS= 0.72569E-03 Markov E=    -398.5242889     t=    23352.9
WARNING - Quench    7815  did not converge
Qu       7815 E=   998473.3655319115 steps=10000 RMS= 0.20661     Markov E=    -398.5242889     t=    23397.8
Qu       7816 E=     -398.5245458081 steps=  637 RMS= 0.93133E-03 Markov E=    -398.5242889     t=    23399.9
Qu       7817 E=     -398.5245306521 steps=  437 RMS= 0.88605E-03 Markov E=    -398.5245458     t=    23401.1
Qu       7818 E=     -385.1508703969 steps=  718 RMS= 0.86179E-03 Markov E=    -398.5245307     t=    23403.5
Qu       7819 E=     -374.5665104375 steps=  879 RMS= 0.87729E-03 Markov E=    -398.5245307     t=    23406.5
Qu       7820 E=     -398.5245211843 steps=  420 RMS= 0.95732E-03 Markov E=    -398.5245307     t=    23407.6
Qu       7821 E=     -398.5245311198 steps=  821 RMS= 0.79057E-03 Markov E=    -398.5245212     t=    23410.4
Qu       7822 E=     -369.2051779303 steps=  683 RMS= 0.80730E-03 Markov E=    -398.5245311     t=    23412.5
Qu       7823 E=     -393.8863974363 steps=  653 RMS= 0.89905E-03 Markov E=    -398.5245311     t=    23414.7
Qu       7824 E=     -393.8100476041 steps=  863 RMS= 0.73676E-03 Markov E=    -398.5245311     t=    23417.6
Qu       7825 E=     -398.5245253726 steps=  704 RMS= 0.96310E-03 Markov E=    -398.5245311     t=    23419.9
Qu       7826 E=     -397.2167632209 steps=  632 RMS= 0.81547E-03 Markov E=    -398.5245254     t=    23422.0
Qu       7827 E=     -398.3749569090 steps=  569 RMS= 0.96751E-03 Markov E=    -397.2167632     t=    23423.8
WARNING - Quench    7828  did not converge
Qu       7828 E=  3160714.4255482450 steps=10000 RMS=  2.2369     Markov E=    -398.3749569     t=    23468.3
Qu       7829 E=     -392.3749774790 steps=  544 RMS= 0.96823E-03 Markov E=    -398.3749569     t=    23470.0
Qu       7830 E=     -397.7567293468 steps=  999 RMS= 0.97185E-03 Markov E=    -398.3749569     t=    23473.6
Qu       7831 E=     -381.2464788493 steps= 1115 RMS= 0.75797E-03 Markov E=    -398.3749569     t=    23477.7
WARNING - Quench    7832  did not converge
Qu       7832 E=  1035327.7181571680 steps=10000 RMS=  1.3334     Markov E=    -398.3749569     t=    23521.5
Qu       7833 E=     -384.2586279877 steps=  711 RMS= 0.95138E-03 Markov E=    -398.3749569     t=    23523.8
Qu       7834 E=     -399.0232391171 steps=  478 RMS= 0.99728E-03 Markov E=    -398.3749569     t=    23525.2
Qu       7835 E=     -396.3316431148 steps=  894 RMS= 0.89373E-03 Markov E=    -399.0232391     t=    23528.3
Qu       7836 E=     -394.6266713484 steps=  834 RMS= 0.96814E-03 Markov E=    -399.0232391     t=    23531.3
Qu       7837 E=     -398.5540090393 steps= 1264 RMS= 0.92260E-03 Markov E=    -399.0232391     t=    23536.2
Qu       7838 E=     -386.9290039227 steps=  604 RMS= 0.95407E-03 Markov E=    -398.5540090     t=    23538.2
Qu       7839 E=     -391.8614035528 steps=  747 RMS= 0.91690E-03 Markov E=    -398.5540090     t=    23540.7
Qu       7840 E=     -398.0049857112 steps=  493 RMS= 0.78367E-03 Markov E=    -398.5540090     t=    23542.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7841  did not converge
Qu       7841 E=   976525.5623832436 steps= 9349 RMS= 0.36476E-01 Markov E=    -398.5540090     t=    23585.1
Qu       7842 E=     -395.7678257407 steps=  598 RMS= 0.97879E-03 Markov E=    -398.5540090     t=    23587.0
Qu       7843 E=     -395.8955575285 steps=  777 RMS= 0.71368E-03 Markov E=    -398.5540090     t=    23589.7
Qu       7844 E=     -386.7119202848 steps= 1057 RMS= 0.77547E-03 Markov E=    -398.5540090     t=    23593.7
Qu       7845 E=     -398.5539390207 steps=  374 RMS= 0.98879E-03 Markov E=    -398.5540090     t=    23594.7
Qu       7846 E=     -392.1953867634 steps=  865 RMS= 0.98084E-03 Markov E=    -398.5539390     t=    23597.8
Qu       7847 E=     -389.7585348170 steps=  748 RMS= 0.81881E-03 Markov E=    -398.5539390     t=    23600.3
Qu       7848 E=     -397.9481247122 steps=  872 RMS= 0.92270E-03 Markov E=    -398.5539390     t=    23603.4
Qu       7849 E=     -389.8462807409 steps=  480 RMS= 0.99462E-03 Markov E=    -397.9481247     t=    23604.8
Qu       7850 E=     -384.1418966820 steps=  754 RMS= 0.94262E-03 Markov E=    -397.9481247     t=    23607.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       7851 E=     -391.3828990780 steps=  529 RMS= 0.95145E-03 Markov E=    -397.9481247     t=    23608.8
Qu       7852 E=     -380.0748329903 steps=  759 RMS= 0.78531E-03 Markov E=    -397.9481247     t=    23611.3
Qu       7853 E=     -385.6048046633 steps=  742 RMS= 0.65808E-03 Markov E=    -397.9481247     t=    23613.8
Qu       7854 E=     -398.5882398311 steps=  866 RMS= 0.99476E-03 Markov E=    -397.9481247     t=    23616.9
Qu       7855 E=     -393.3976708769 steps=  992 RMS= 0.93086E-03 Markov E=    -398.5882398     t=    23620.4
Qu       7856 E=     -380.5954651903 steps=  771 RMS= 0.86954E-03 Markov E=    -398.5882398     t=    23622.9
Qu       7857 E=     -396.5331861091 steps=  718 RMS= 0.98208E-03 Markov E=    -398.5882398     t=    23625.3
Qu       7858 E=     -397.3584324997 steps=  658 RMS= 0.80283E-03 Markov E=    -396.5331861     t=    23627.5
Qu       7859 E=     -382.1094277032 steps=  600 RMS= 0.97816E-03 Markov E=    -397.3584325     t=    23629.2
Qu       7860 E=     -374.3653139862 steps=  548 RMS= 0.92656E-03 Markov E=    -397.3584325     t=    23630.8
Qu       7861 E=     -392.7127431604 steps=  522 RMS= 0.88061E-03 Markov E=    -397.3584325     t=    23632.4
Qu       7862 E=     -396.9130846270 steps=  718 RMS= 0.87866E-03 Markov E=    -397.3584325     t=    23634.7
Qu       7863 E=     -397.8677828011 steps=  360 RMS= 0.96985E-03 Markov E=    -396.9130846     t=    23635.7
Qu       7864 E=     -396.5047588072 steps=  465 RMS= 0.99849E-03 Markov E=    -397.8677828     t=    23637.0
Qu       7865 E=     -397.1889783118 steps=  665 RMS= 0.78556E-03 Markov E=    -397.8677828     t=    23639.2
Qu       7866 E=     2802.4959099092 steps= 1292 RMS= 0.68186E-03 Markov E=    -397.8677828     t=    23644.0
Qu       7867 E=     -395.2629884961 steps=  651 RMS= 0.98689E-03 Markov E=    -397.8677828     t=    23646.2
Qu       7868 E=     -396.1843506325 steps=  517 RMS= 0.88003E-03 Markov E=    -397.8677828     t=    23647.8
Qu       7869 E=     -395.4125068395 steps=  414 RMS= 0.78026E-03 Markov E=    -396.1843506     t=    23649.0
Qu       7870 E=     -397.3454185386 steps=  736 RMS= 0.78429E-03 Markov E=    -395.4125068     t=    23651.5
Qu       7871 E=     -395.8662228960 steps=  559 RMS= 0.95357E-03 Markov E=    -397.3454185     t=    23653.3
Qu       7872 E=     -374.2885128055 steps=  909 RMS= 0.82767E-03 Markov E=    -395.8662229     t=    23656.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    7873  did not converge
Qu       7873 E=   402774.6887440156 steps= 9872 RMS= 0.54975E-02 Markov E=    -395.8662229     t=    23701.3
Qu       7874 E=     -399.6768846831 steps=  795 RMS= 0.50880E-03 Markov E=    -395.8662229     t=    23704.1
Qu       7875 E=     -395.3411302690 steps=  585 RMS= 0.98515E-03 Markov E=    -399.6768847     t=    23706.0
Qu       7876 E=     -393.2617375481 steps=  496 RMS= 0.91483E-03 Markov E=    -395.3411303     t=    23707.5
Qu       7877 E=     -395.3412260033 steps=  588 RMS= 0.87746E-03 Markov E=    -395.3411303     t=    23709.4
Qu       7878 E=     -379.3648487827 steps=  728 RMS= 0.90552E-03 Markov E=    -395.3412260     t=    23711.7
Qu       7879 E=     -395.3412683243 steps= 1012 RMS= 0.65883E-03 Markov E=    -395.3412260     t=    23715.3
Qu       7880 E=     2805.6479973787 steps=  957 RMS= 0.82401E-03 Markov E=    -395.3412683     t=    23718.6
Qu       7881 E=     -395.3412416923 steps=  912 RMS= 0.72153E-03 Markov E=    -395.3412683     t=    23721.9
Qu       7882 E=     -390.9671427338 steps=  564 RMS= 0.99817E-03 Markov E=    -395.3412417     t=    23723.7
Qu       7883 E=     -379.9392052168 steps=  917 RMS= 0.90631E-03 Markov E=    -395.3412417     t=    23727.0
Qu       7884 E=     -395.3412007396 steps=  437 RMS= 0.89158E-03 Markov E=    -395.3412417     t=    23728.2
Qu       7885 E=     -389.3936163516 steps=  424 RMS= 0.82972E-03 Markov E=    -395.3412007     t=    23729.4
Qu       7886 E=     -380.5945894393 steps=  912 RMS= 0.85239E-03 Markov E=    -395.3412007     t=    23732.6
Qu       7887 E=     -373.8290911794 steps= 1381 RMS= 0.89193E-03 Markov E=    -395.3412007     t=    23737.8
Qu       7888 E=     -399.6769000079 steps=  812 RMS= 0.99968E-03 Markov E=    -395.3412007     t=    23740.7
Qu       7889 E=     -399.6769190973 steps=  563 RMS= 0.89733E-03 Markov E=    -399.6769000     t=    23742.5
Qu       7890 E=     -399.6768929332 steps=  680 RMS= 0.77880E-03 Markov E=    -399.6769191     t=    23744.8
Qu       7891 E=     -392.4019163553 steps=  651 RMS= 0.89578E-03 Markov E=    -399.6768929     t=    23746.9
Qu       7892 E=     -396.3557763113 steps=  618 RMS= 0.82924E-03 Markov E=    -399.6768929     t=    23748.9
Qu       7893 E=     -393.0034464644 steps=  565 RMS= 0.94851E-03 Markov E=    -399.6768929     t=    23750.7
Qu       7894 E=     -399.6769072063 steps=  497 RMS= 0.88894E-03 Markov E=    -399.6768929     t=    23752.1
Qu       7895 E=     -399.6769126282 steps=  917 RMS= 0.69684E-03 Markov E=    -399.6769072     t=    23755.5
Qu       7896 E=     -379.3647527940 steps=  675 RMS= 0.83985E-03 Markov E=    -399.6769126     t=    23757.6
Qu       7897 E=     -396.3556140463 steps=  396 RMS= 0.84989E-03 Markov E=    -399.6769126     t=    23758.7
Qu       7898 E=     -399.6769206578 steps=  859 RMS= 0.98624E-03 Markov E=    -399.6769126     t=    23761.7
Qu       7899 E=     -398.9092435572 steps= 1112 RMS= 0.75252E-03 Markov E=    -399.6769207     t=    23767.0
Qu       7900 E=     -393.2220941531 steps=  929 RMS= 0.89942E-03 Markov E=    -398.9092436     t=    23771.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       7901 E=     -377.8638105056 steps=  872 RMS= 0.73443E-03 Markov E=    -398.9092436     t=    23774.9
Qu       7902 E=     -394.4688811425 steps=  690 RMS= 0.87736E-03 Markov E=    -398.9092436     t=    23777.7
Qu       7903 E=     -378.2016855012 steps=  755 RMS= 0.91652E-03 Markov E=    -398.9092436     t=    23780.7
Qu       7904 E=     -379.7757228833 steps=  987 RMS= 0.86811E-03 Markov E=    -398.9092436     t=    23785.1
Qu       7905 E=     -377.7243016415 steps=  838 RMS= 0.70874E-03 Markov E=    -398.9092436     t=    23788.7
Qu       7906 E=     -396.8944092283 steps=  728 RMS= 0.88781E-03 Markov E=    -398.9092436     t=    23791.8
Qu       7907 E=     -373.3894334877 steps=  972 RMS= 0.88905E-03 Markov E=    -398.9092436     t=    23796.1
Qu       7908 E=     -393.7467628641 steps= 1161 RMS= 0.77404E-03 Markov E=    -398.9092436     t=    23801.7
Qu       7909 E=     -370.8499834758 steps=  869 RMS= 0.61563E-03 Markov E=    -398.9092436     t=    23805.6
Qu       7910 E=     -372.8494648652 steps=  993 RMS= 0.55783E-03 Markov E=    -398.9092436     t=    23810.0
Qu       7911 E=     -377.9090751116 steps=  751 RMS= 0.93062E-03 Markov E=    -398.9092436     t=    23813.1
Qu       7912 E=     -392.8487513454 steps=  689 RMS= 0.97933E-03 Markov E=    -398.9092436     t=    23815.9
Qu       7913 E=     -399.0623230300 steps=  434 RMS= 0.77936E-03 Markov E=    -398.9092436     t=    23817.3
Qu       7914 E=     -399.0623326611 steps=  506 RMS= 0.70687E-03 Markov E=    -399.0623230     t=    23819.0
Qu       7915 E=     -388.5793798966 steps=  581 RMS= 0.98501E-03 Markov E=    -399.0623327     t=    23821.2
Qu       7916 E=     -376.5240143212 steps=  874 RMS= 0.47830E-03 Markov E=    -399.0623327     t=    23824.9
Qu       7917 E=     -399.0622840763 steps=  508 RMS= 0.95391E-03 Markov E=    -399.0623327     t=    23826.7
Qu       7918 E=     -393.7466875706 steps=  804 RMS= 0.95241E-03 Markov E=    -399.0622841     t=    23830.2
Qu       7919 E=     -371.5428002416 steps=  877 RMS= 0.96684E-03 Markov E=    -399.0622841     t=    23833.9
Qu       7920 E=     -377.9087660533 steps=  834 RMS= 0.71097E-03 Markov E=    -399.0622841     t=    23837.5
Qu       7921 E=     -399.0623247251 steps=  437 RMS= 0.76584E-03 Markov E=    -399.0622841     t=    23838.9
Qu       7922 E=     -392.0473931735 steps=  763 RMS= 0.74229E-03 Markov E=    -399.0623247     t=    23842.1
Qu       7923 E=     -399.0623421460 steps=  485 RMS= 0.86396E-03 Markov E=    -399.0623247     t=    23843.8
Qu       7924 E=     -395.3412208340 steps=  843 RMS= 0.90444E-03 Markov E=    -399.0623421     t=    23847.4
Qu       7925 E=     -391.2618182030 steps=  630 RMS= 0.98029E-03 Markov E=    -395.3412208     t=    23849.9
Qu       7926 E=     -394.7751610867 steps=  657 RMS= 0.70360E-03 Markov E=    -395.3412208     t=    23852.6
Qu       7927 E=     -395.3412175318 steps=  629 RMS= 0.98502E-03 Markov E=    -395.3412208     t=    23855.1
Qu       7928 E=     -391.4823208381 steps=  908 RMS= 0.53120E-03 Markov E=    -395.3412175     t=    23859.1
Qu       7929 E=     -379.3638361064 steps=  661 RMS= 0.85437E-03 Markov E=    -395.3412175     t=    23861.7
Qu       7930 E=     -379.3649359657 steps=  700 RMS= 0.75497E-03 Markov E=    -395.3412175     t=    23864.4
Qu       7931 E=     -392.4021522027 steps=  631 RMS= 0.59608E-03 Markov E=    -395.3412175     t=    23867.0
Qu       7932 E=     -392.9768187541 steps=  679 RMS= 0.90477E-03 Markov E=    -392.4021522     t=    23869.8
Qu       7933 E=     -392.9768003027 steps=  836 RMS= 0.73850E-03 Markov E=    -392.9768188     t=    23873.5
Qu       7934 E=     -387.5684390172 steps=  738 RMS= 0.70571E-03 Markov E=    -392.9768003     t=    23876.5
Qu       7935 E=     -391.0836172104 steps=  778 RMS= 0.57379E-03 Markov E=    -392.9768003     t=    23879.9
Qu       7936 E=     -364.4440860911 steps=  967 RMS= 0.83807E-03 Markov E=    -392.9768003     t=    23884.1
Qu       7937 E=     -375.2282084608 steps=  753 RMS= 0.92558E-03 Markov E=    -392.9768003     t=    23887.2
Qu       7938 E=     -380.2803303825 steps=  632 RMS= 0.86028E-03 Markov E=    -392.9768003     t=    23889.5
Qu       7939 E=     -368.5813668478 steps=  959 RMS= 0.75586E-03 Markov E=    -392.9768003     t=    23893.6
Qu       7940 E=     -374.2728356347 steps=  777 RMS= 0.93368E-03 Markov E=    -392.9768003     t=    23896.7
Qu       7941 E=     -392.8821509660 steps=  489 RMS= 0.77649E-03 Markov E=    -392.9768003     t=    23898.3
Qu       7942 E=     1669.8126072858 steps=  634 RMS= 0.98470E-03 Markov E=    -392.8821510     t=    23900.8
Qu       7943 E=     -392.0538292288 steps=  594 RMS= 0.96970E-03 Markov E=    -392.8821510     t=    23903.1
Qu       7944 E=     -370.7878021600 steps=  873 RMS= 0.70383E-03 Markov E=    -392.8821510     t=    23906.6
Qu       7945 E=     -376.3326191946 steps= 1089 RMS= 0.77734E-03 Markov E=    -392.8821510     t=    23911.7
Qu       7946 E=     -374.9447481783 steps=  814 RMS= 0.76080E-03 Markov E=    -392.8821510     t=    23915.0
Qu       7947 E=     -381.0253784691 steps=  701 RMS= 0.89156E-03 Markov E=    -392.8821510     t=    23917.9
Qu       7948 E=     -371.0635547926 steps=  794 RMS= 0.76087E-03 Markov E=    -392.8821510     t=    23921.0
Qu       7949 E=     -373.3396159253 steps=  801 RMS= 0.86622E-03 Markov E=    -392.8821510     t=    23924.3
Qu       7950 E=     -373.3491957728 steps=  951 RMS= 0.90115E-03 Markov E=    -392.8821510     t=    23928.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       7951 E=     -369.6495398700 steps=  868 RMS= 0.97479E-03 Markov E=    -392.8821510     t=    23932.0
Qu       7952 E=     -385.9906870467 steps=  592 RMS= 0.91947E-03 Markov E=    -392.8821510     t=    23934.2
Qu       7953 E=     -389.2125949235 steps=  426 RMS= 0.97229E-03 Markov E=    -392.8821510     t=    23935.6
Qu       7954 E=     -392.8821473463 steps=  444 RMS= 0.97489E-03 Markov E=    -392.8821510     t=    23937.0
Qu       7955 E=     -389.5843665093 steps=  858 RMS= 0.73398E-03 Markov E=    -392.8821473     t=    23940.8
Qu       7956 E=     -371.2455271638 steps=  997 RMS= 0.61880E-03 Markov E=    -392.8821473     t=    23945.3
Qu       7957 E=     -394.9482941641 steps=  485 RMS= 0.99520E-03 Markov E=    -392.8821473     t=    23946.9
Qu       7958 E=     -372.8560382603 steps=  800 RMS= 0.98932E-03 Markov E=    -394.9482942     t=    23950.1
Qu       7959 E=     -391.9944853249 steps=  449 RMS= 0.89885E-03 Markov E=    -394.9482942     t=    23951.6
Qu       7960 E=     -393.0692093664 steps=  474 RMS= 0.92716E-03 Markov E=    -394.9482942     t=    23953.1
Qu       7961 E=     -388.0782051185 steps=  701 RMS= 0.64456E-03 Markov E=    -394.9482942     t=    23956.0
Qu       7962 E=     -379.2997438704 steps=  634 RMS= 0.58352E-03 Markov E=    -394.9482942     t=    23958.5
Qu       7963 E=     -394.9483189172 steps=  581 RMS= 0.98122E-03 Markov E=    -394.9482942     t=    23960.7
Qu       7964 E=     -394.9483264651 steps= 1053 RMS= 0.61701E-03 Markov E=    -394.9483189     t=    23965.5
Qu       7965 E=     -378.0127401622 steps=  506 RMS= 0.99395E-03 Markov E=    -394.9483265     t=    23967.1
Qu       7966 E=     -375.6117787268 steps=  814 RMS= 0.78102E-03 Markov E=    -394.9483265     t=    23970.6
Qu       7967 E=     -396.7266985949 steps=  685 RMS= 0.84281E-03 Markov E=    -394.9483265     t=    23973.4
Qu       7968 E=     -374.3212920382 steps=  740 RMS= 0.97653E-03 Markov E=    -396.7266986     t=    23976.3
Qu       7969 E=     -394.1191801715 steps=  488 RMS= 0.64999E-03 Markov E=    -396.7266986     t=    23978.0
Qu       7970 E=     -382.4457924176 steps=  914 RMS= 0.87526E-03 Markov E=    -396.7266986     t=    23982.0
Qu       7971 E=     -382.7004812240 steps=  742 RMS= 0.85652E-03 Markov E=    -396.7266986     t=    23985.0
Qu       7972 E=     -372.5366599602 steps=  709 RMS= 0.84704E-03 Markov E=    -396.7266986     t=    23988.0
Qu       7973 E=     -391.1486209372 steps=  333 RMS= 0.96640E-03 Markov E=    -396.7266986     t=    23988.9
Qu       7974 E=     -387.5570252810 steps=  702 RMS= 0.59862E-03 Markov E=    -396.7266986     t=    23991.9
Qu       7975 E=     -382.7258150728 steps=  600 RMS= 0.98392E-03 Markov E=    -396.7266986     t=    23994.2
Qu       7976 E=     -390.1669202841 steps=  898 RMS= 0.72046E-03 Markov E=    -396.7266986     t=    23998.1
Qu       7977 E=     -383.6578591554 steps=  638 RMS= 0.93298E-03 Markov E=    -396.7266986     t=    24000.6
Qu       7978 E=     -391.5872772850 steps=  754 RMS= 0.80003E-03 Markov E=    -396.7266986     t=    24003.7
Qu       7979 E=     -387.5588227147 steps=  865 RMS= 0.54540E-03 Markov E=    -396.7266986     t=    24007.4
Qu       7980 E=     -387.2210379362 steps=  737 RMS= 0.65873E-03 Markov E=    -396.7266986     t=    24010.6
Qu       7981 E=     -381.6607774406 steps=  926 RMS= 0.82021E-03 Markov E=    -396.7266986     t=    24014.6
Qu       7982 E=     -389.5380461501 steps=  565 RMS= 0.93426E-03 Markov E=    -396.7266986     t=    24016.8
WARNING - Quench    7983  did not converge
Qu       7983 E=   416230.2695730671 steps=10000 RMS= 0.90572E-01 Markov E=    -396.7266986     t=    24073.2
Qu       7984 E=     -396.7266816805 steps=  398 RMS= 0.97274E-03 Markov E=    -396.7266986     t=    24074.4
Qu       7985 E=     -376.8415029652 steps= 1007 RMS= 0.83000E-03 Markov E=    -396.7266817     t=    24078.8
Qu       7986 E=     -393.1638578510 steps= 1248 RMS= 0.79096E-03 Markov E=    -396.7266817     t=    24084.6
Qu       7987 E=     -366.7101776272 steps=  756 RMS= 0.75617E-03 Markov E=    -396.7266817     t=    24087.8
Qu       7988 E=     -394.4146221417 steps=  790 RMS= 0.92069E-03 Markov E=    -396.7266817     t=    24091.3
Qu       7989 E=     -380.8877218067 steps=  749 RMS= 0.91712E-03 Markov E=    -394.4146221     t=    24094.4
Qu       7990 E=     -390.9397578084 steps=  732 RMS= 0.85519E-03 Markov E=    -394.4146221     t=    24097.5
Qu       7991 E=     -390.9413427678 steps=  872 RMS= 0.77718E-03 Markov E=    -394.4146221     t=    24101.3
Qu       7992 E=     -370.0987234610 steps=  814 RMS= 0.59113E-03 Markov E=    -394.4146221     t=    24104.9
Qu       7993 E=     -394.4145606450 steps=  375 RMS= 0.88188E-03 Markov E=    -394.4146221     t=    24106.1
Qu       7994 E=     -394.1191153465 steps=  434 RMS= 0.93206E-03 Markov E=    -394.4145606     t=    24107.5
Qu       7995 E=     -378.9403510215 steps=  993 RMS= 0.70953E-03 Markov E=    -394.1191153     t=    24111.7
Qu       7996 E=     -377.2699094699 steps=  837 RMS= 0.68849E-03 Markov E=    -394.1191153     t=    24115.3
Qu       7997 E=     -394.1546414560 steps= 1237 RMS= 0.81138E-03 Markov E=    -394.1191153     t=    24121.3
Qu       7998 E=     -371.3511787281 steps=  885 RMS= 0.84359E-03 Markov E=    -394.1546415     t=    24125.1
Qu       7999 E=     -394.1545942963 steps=  468 RMS= 0.93546E-03 Markov E=    -394.1546415     t=    24126.6
Qu       8000 E=     -389.1832761766 steps=  703 RMS= 0.56478E-03 Markov E=    -394.1545943     t=    24129.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       8001 E=     -394.1546202146 steps=  497 RMS= 0.76858E-03 Markov E=    -394.1545943     t=    24131.3
Qu       8002 E=     -393.9745787503 steps=  733 RMS= 0.59670E-03 Markov E=    -394.1546202     t=    24134.3
Qu       8003 E=     -393.9745303077 steps=  501 RMS= 0.84534E-03 Markov E=    -393.9745788     t=    24136.1
Qu       8004 E=     -386.8571097218 steps=  691 RMS= 0.97721E-03 Markov E=    -393.9745303     t=    24138.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8005  did not converge
Qu       8005 E=   402970.8406105819 steps= 7356 RMS= 0.14067E-02 Markov E=    -393.9745303     t=    24180.4
Qu       8006 E=     -393.9745518729 steps=  386 RMS= 0.96398E-03 Markov E=    -393.9745303     t=    24181.6
Qu       8007 E=     -388.2137203588 steps=  484 RMS= 0.69803E-03 Markov E=    -393.9745519     t=    24183.2
Qu       8008 E=     -375.8358852429 steps=  747 RMS= 0.71141E-03 Markov E=    -393.9745519     t=    24186.2
Qu       8009 E=     -393.9745782930 steps=  623 RMS= 0.66092E-03 Markov E=    -393.9745519     t=    24188.6
Qu       8010 E=     -393.9745276866 steps=  608 RMS= 0.98964E-03 Markov E=    -393.9745783     t=    24191.0
Qu       8011 E=     -376.6281724579 steps=  694 RMS= 0.96004E-03 Markov E=    -393.9745277     t=    24193.9
Qu       8012 E=     -394.4532627860 steps=  570 RMS= 0.92517E-03 Markov E=    -393.9745277     t=    24196.0
Qu       8013 E=     -379.6594739473 steps=  813 RMS= 0.77566E-03 Markov E=    -394.4532628     t=    24199.5
Qu       8014 E=     -391.9760306689 steps=  626 RMS= 0.63571E-03 Markov E=    -394.4532628     t=    24201.9
Qu       8015 E=     -394.1919979213 steps=  452 RMS= 0.88137E-03 Markov E=    -394.4532628     t=    24203.4
Qu       8016 E=     -391.8440801893 steps=  503 RMS= 0.93166E-03 Markov E=    -394.1919979     t=    24205.1
Qu       8017 E=     -394.4533323485 steps=  526 RMS= 0.93067E-03 Markov E=    -394.1919979     t=    24207.1
Qu       8018 E=     -394.4533320506 steps=  427 RMS= 0.92125E-03 Markov E=    -394.4533323     t=    24208.4
Qu       8019 E=     -394.4533245745 steps=  459 RMS= 0.95461E-03 Markov E=    -394.4533321     t=    24209.9
Qu       8020 E=     -384.2643570898 steps=  494 RMS= 0.76733E-03 Markov E=    -394.4533246     t=    24211.6
Qu       8021 E=     -383.2875013123 steps= 1099 RMS= 0.90523E-03 Markov E=    -394.4533246     t=    24216.6
Qu       8022 E=     -391.9758218834 steps=  618 RMS= 0.86672E-03 Markov E=    -394.4533246     t=    24219.0
Qu       8023 E=     -386.0743169462 steps=  601 RMS= 0.81283E-03 Markov E=    -394.4533246     t=    24221.2
Qu       8024 E=     -387.8601091989 steps=  609 RMS= 0.72130E-03 Markov E=    -394.4533246     t=    24223.4
Qu       8025 E=     -388.1661394594 steps= 1037 RMS= 0.94472E-03 Markov E=    -394.4533246     t=    24228.0
Qu       8026 E=     2953.9749864228 steps=  799 RMS= 0.87412E-03 Markov E=    -388.1661395     t=    24231.5
Qu       8027 E=     -368.6492905699 steps=  792 RMS= 0.53417E-03 Markov E=    -388.1661395     t=    24234.6
Qu       8028 E=     -381.0762700069 steps=  538 RMS= 0.99996E-03 Markov E=    -388.1661395     t=    24236.5
Qu       8029 E=     -386.0540667982 steps=  466 RMS= 0.96853E-03 Markov E=    -388.1661395     t=    24238.0
Qu       8030 E=     -385.6704630705 steps=  926 RMS= 0.63166E-03 Markov E=    -388.1661395     t=    24241.9
Qu       8031 E=     -385.6708402310 steps=  715 RMS= 0.89962E-03 Markov E=    -385.6704631     t=    24244.7
Qu       8032 E=     -385.6708422006 steps=  498 RMS= 0.99105E-03 Markov E=    -385.6708402     t=    24246.4
Qu       8033 E=     -388.1661569631 steps=  777 RMS= 0.75745E-03 Markov E=    -385.6708422     t=    24249.6
Qu       8034 E=     -385.6708628819 steps=  749 RMS= 0.77153E-03 Markov E=    -388.1661570     t=    24252.7
Qu       8035 E=     -388.1661734132 steps=  640 RMS= 0.91414E-03 Markov E=    -388.1661570     t=    24255.2
Qu       8036 E=     -383.4218341673 steps=  524 RMS= 0.74390E-03 Markov E=    -388.1661734     t=    24257.1
Qu       8037 E=     -383.0109634058 steps=  779 RMS= 0.84353E-03 Markov E=    -388.1661734     t=    24260.3
Qu       8038 E=     -380.0609322165 steps=  604 RMS= 0.85962E-03 Markov E=    -388.1661734     t=    24262.6
Qu       8039 E=     -386.3922444748 steps=  546 RMS= 0.92690E-03 Markov E=    -388.1661734     t=    24264.6
Qu       8040 E=     -384.9635710396 steps=  830 RMS= 0.81586E-03 Markov E=    -388.1661734     t=    24268.3
Qu       8041 E=     -383.4148778628 steps=  664 RMS= 0.97524E-03 Markov E=    -388.1661734     t=    24270.9
Qu       8042 E=     -381.0182060462 steps=  615 RMS= 0.75365E-03 Markov E=    -388.1661734     t=    24273.2
Qu       8043 E=     -388.1661686982 steps=  611 RMS= 0.72964E-03 Markov E=    -388.1661734     t=    24275.4
Qu       8044 E=     -388.1659990795 steps=  707 RMS= 0.98012E-03 Markov E=    -388.1661687     t=    24278.2
Qu       8045 E=     -388.1661512990 steps=  672 RMS= 0.91494E-03 Markov E=    -388.1659991     t=    24280.8
Qu       8046 E=     -388.1661506577 steps=  384 RMS= 0.79817E-03 Markov E=    -388.1661513     t=    24281.9
Qu       8047 E=     -384.2391869774 steps= 1091 RMS= 0.64101E-03 Markov E=    -388.1661507     t=    24286.7
Qu       8048 E=     -387.9138915925 steps= 1218 RMS= 0.66087E-03 Markov E=    -388.1661507     t=    24292.3
WARNING - Quench    8049  did not converge
Qu       8049 E=   602692.6319429786 steps=10000 RMS= 0.10459     Markov E=    -387.9138916     t=    24350.5
Qu       8050 E=     -388.2297736322 steps=  783 RMS= 0.99222E-03 Markov E=    -387.9138916     t=    24353.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       8051 E=     -367.0905240837 steps=  861 RMS= 0.98789E-03 Markov E=    -388.2297736     t=    24357.2
Qu       8052 E=     -389.4064877956 steps=  793 RMS= 0.86494E-03 Markov E=    -388.2297736     t=    24360.5
Qu       8053 E=     -390.2865644651 steps= 1065 RMS= 0.81901E-03 Markov E=    -389.4064878     t=    24365.3
Qu       8054 E=     -386.2795272952 steps=  717 RMS= 0.98305E-03 Markov E=    -390.2865645     t=    24368.3
Qu       8055 E=     -391.1631327453 steps=  519 RMS= 0.97860E-03 Markov E=    -390.2865645     t=    24370.1
Qu       8056 E=     -371.8990739656 steps= 1017 RMS= 0.65869E-03 Markov E=    -391.1631327     t=    24374.6
Qu       8057 E=     -393.6454813043 steps=  551 RMS= 0.97044E-03 Markov E=    -391.1631327     t=    24376.6
Qu       8058 E=     -393.6454772167 steps=  561 RMS= 0.94636E-03 Markov E=    -393.6454813     t=    24378.6
Qu       8059 E=     -384.9162258332 steps= 1082 RMS= 0.99858E-03 Markov E=    -393.6454772     t=    24383.5
Qu       8060 E=     -393.6454598810 steps=  404 RMS= 0.87906E-03 Markov E=    -393.6454772     t=    24384.8
Qu       8061 E=     -386.8137966017 steps=  584 RMS= 0.98657E-03 Markov E=    -393.6454599     t=    24386.9
Qu       8062 E=     -387.0946453824 steps=  718 RMS= 0.87810E-03 Markov E=    -393.6454599     t=    24389.9
Qu       8063 E=     -384.8529126325 steps=  753 RMS= 0.97016E-03 Markov E=    -393.6454599     t=    24393.0
Qu       8064 E=     -390.7946253981 steps=  794 RMS= 0.84567E-03 Markov E=    -393.6454599     t=    24396.4
Qu       8065 E=     -393.6454728020 steps=  656 RMS= 0.86457E-03 Markov E=    -393.6454599     t=    24398.9
Qu       8066 E=     -393.3557908201 steps=  507 RMS= 0.91681E-03 Markov E=    -393.6454728     t=    24400.7
Qu       8067 E=     -384.2851804189 steps=  768 RMS= 0.93046E-03 Markov E=    -393.3557908     t=    24403.8
Qu       8068 E=     -393.3568649448 steps=  490 RMS= 0.91681E-03 Markov E=    -393.3557908     t=    24405.5
Qu       8069 E=     -385.4491692232 steps=  897 RMS= 0.98159E-03 Markov E=    -393.3568649     t=    24409.3
Qu       8070 E=     -371.6011729938 steps=  790 RMS= 0.86161E-03 Markov E=    -393.3568649     t=    24412.8
Qu       8071 E=     -388.5864732656 steps=  632 RMS= 0.77227E-03 Markov E=    -393.3568649     t=    24415.4
Qu       8072 E=     -386.1549697329 steps= 1122 RMS= 0.62917E-03 Markov E=    -393.3568649     t=    24420.5
Qu       8073 E=     -391.2713537393 steps=  751 RMS= 0.99601E-03 Markov E=    -393.3568649     t=    24423.7
Qu       8074 E=     -386.8007123121 steps=  909 RMS= 0.90732E-03 Markov E=    -393.3568649     t=    24427.6
Qu       8075 E=     -391.4763974055 steps=  465 RMS= 0.93390E-03 Markov E=    -393.3568649     t=    24429.2
Qu       8076 E=     -391.3545580039 steps=  653 RMS= 0.98621E-03 Markov E=    -393.3568649     t=    24431.8
Qu       8077 E=     -387.7087349783 steps=  486 RMS= 0.85258E-03 Markov E=    -393.3568649     t=    24433.4
Qu       8078 E=     -393.8069687673 steps=  461 RMS= 0.88001E-03 Markov E=    -393.3568649     t=    24434.9
Qu       8079 E=     -386.8077544876 steps=  484 RMS= 0.93892E-03 Markov E=    -393.8069688     t=    24436.5
Qu       8080 E=     -386.6921623945 steps=  744 RMS= 0.76484E-03 Markov E=    -393.8069688     t=    24439.8
Qu       8081 E=     -393.0486537989 steps=  712 RMS= 0.79349E-03 Markov E=    -393.8069688     t=    24442.7
Qu       8082 E=     -390.6698691473 steps=  750 RMS= 0.90414E-03 Markov E=    -393.0486538     t=    24445.9
Qu       8083 E=     -383.9290129828 steps=  734 RMS= 0.76039E-03 Markov E=    -393.0486538     t=    24448.8
Qu       8084 E=     -388.8974083860 steps=  750 RMS= 0.71257E-03 Markov E=    -393.0486538     t=    24451.8
Qu       8085 E=     -391.3214894755 steps=  712 RMS= 0.81527E-03 Markov E=    -393.0486538     t=    24454.7
Qu       8086 E=     -385.2164516242 steps=  666 RMS= 0.98238E-03 Markov E=    -393.0486538     t=    24457.4
Qu       8087 E=     -388.3570153841 steps=  475 RMS= 0.84463E-03 Markov E=    -393.0486538     t=    24458.9
Qu       8088 E=     -393.0486976700 steps=  756 RMS= 0.84219E-03 Markov E=    -393.0486538     t=    24462.1
Qu       8089 E=     -391.0167102949 steps=  623 RMS= 0.90687E-03 Markov E=    -393.0486977     t=    24464.5
Qu       8090 E=     -390.7164594089 steps=  645 RMS= 0.93368E-03 Markov E=    -391.0167103     t=    24467.0
Qu       8091 E=     -383.5152297956 steps=  716 RMS= 0.86151E-03 Markov E=    -391.0167103     t=    24469.8
Qu       8092 E=     -387.3053177035 steps=  842 RMS= 0.80775E-03 Markov E=    -391.0167103     t=    24473.4
Qu       8093 E=     -388.3776068663 steps=  570 RMS= 0.87790E-03 Markov E=    -391.0167103     t=    24475.5
Qu       8094 E=     -383.4409059349 steps=  654 RMS= 0.96557E-03 Markov E=    -391.0167103     t=    24478.1
Qu       8095 E=     -386.0977039429 steps=  658 RMS= 0.85741E-03 Markov E=    -391.0167103     t=    24480.7
Qu       8096 E=     -383.3943842893 steps=  584 RMS= 0.90782E-03 Markov E=    -391.0167103     t=    24482.9
Qu       8097 E=     -389.0819177707 steps=  746 RMS= 0.94562E-03 Markov E=    -391.0167103     t=    24486.0
Qu       8098 E=     -385.6576899937 steps=  608 RMS= 0.88623E-03 Markov E=    -391.0167103     t=    24488.3
Qu       8099 E=     -388.9990233787 steps=  696 RMS= 0.85224E-03 Markov E=    -391.0167103     t=    24491.1
Qu       8100 E=     -385.7272917394 steps=  541 RMS= 0.99912E-03 Markov E=    -391.0167103     t=    24493.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu       8101 E=     -391.0167434275 steps=  520 RMS= 0.90068E-03 Markov E=    -391.0167103     t=    24495.0
Qu       8102 E=     -373.8118380387 steps=  773 RMS= 0.94686E-03 Markov E=    -391.0167434     t=    24497.9
Qu       8103 E=     -390.6697289512 steps=  547 RMS= 0.84511E-03 Markov E=    -391.0167434     t=    24499.9
Qu       8104 E=     -381.6274033766 steps=  828 RMS= 0.68539E-03 Markov E=    -390.6697290     t=    24503.5
Qu       8105 E=     -388.3201600920 steps=  882 RMS= 0.80428E-03 Markov E=    -390.6697290     t=    24507.5
Qu       8106 E=     -392.6097071432 steps=  520 RMS= 0.93969E-03 Markov E=    -390.6697290     t=    24509.3
Qu       8107 E=     -393.3126556761 steps=  412 RMS= 0.82403E-03 Markov E=    -392.6097071     t=    24510.5
Qu       8108 E=     -382.1473077919 steps=  434 RMS= 0.76053E-03 Markov E=    -393.3126557     t=    24511.9
Qu       8109 E=     -390.7698336389 steps=  640 RMS= 0.76834E-03 Markov E=    -393.3126557     t=    24514.3
Qu       8110 E=     -390.3319654198 steps=  753 RMS= 0.84213E-03 Markov E=    -393.3126557     t=    24517.4
Qu       8111 E=     -389.4711124890 steps=  465 RMS= 0.91469E-03 Markov E=    -390.3319654     t=    24519.0
Qu       8112 E=     -389.8946868937 steps=  702 RMS= 0.92723E-03 Markov E=    -389.4711125     t=    24521.9
Qu       8113 E=     -376.4694874994 steps=  639 RMS= 0.97957E-03 Markov E=    -389.8946869     t=    24524.3
Qu       8114 E=     -391.9797145105 steps=  548 RMS= 0.69822E-03 Markov E=    -389.8946869     t=    24526.3
Qu       8115 E=     -391.8901049583 steps=  731 RMS= 0.82755E-03 Markov E=    -391.9797145     t=    24529.5
Qu       8116 E=     -381.1977300530 steps=  705 RMS= 0.70047E-03 Markov E=    -391.8901050     t=    24532.3
Qu       8117 E=     -390.7773694249 steps=  605 RMS= 0.97428E-03 Markov E=    -391.8901050     t=    24534.7
Qu       8118 E=     -389.1001930778 steps=  410 RMS= 0.76788E-03 Markov E=    -391.8901050     t=    24536.0
Qu       8119 E=     -383.4603386042 steps=  412 RMS= 0.94625E-03 Markov E=    -391.8901050     t=    24537.2
Qu       8120 E=     -391.8900699187 steps=  641 RMS= 0.84292E-03 Markov E=    -391.8901050     t=    24539.8
Qu       8121 E=     -391.5394383976 steps=  644 RMS= 0.86130E-03 Markov E=    -391.8900699     t=    24542.4
Qu       8122 E=     -391.0168374598 steps=  470 RMS= 0.96451E-03 Markov E=    -391.8900699     t=    24543.9
Qu       8123 E=     -391.9888825035 steps=  434 RMS= 0.97846E-03 Markov E=    -391.8900699     t=    24545.3
Qu       8124 E=     -393.6095258547 steps=  469 RMS= 0.95154E-03 Markov E=    -391.9888825     t=    24546.9
Qu       8125 E=     -382.5692928310 steps=  885 RMS= 0.74757E-03 Markov E=    -393.6095259     t=    24550.8
Qu       8126 E=     -384.4174226862 steps=  609 RMS= 0.96403E-03 Markov E=    -393.6095259     t=    24553.0
Qu       8127 E=     -387.1055761640 steps=  453 RMS= 0.89252E-03 Markov E=    -393.6095259     t=    24554.5
Qu       8128 E=     -385.1675996188 steps= 1473 RMS= 0.59234E-03 Markov E=    -393.6095259     t=    24561.4
Qu       8129 E=     -391.4441673358 steps=  726 RMS= 0.94300E-03 Markov E=    -393.6095259     t=    24564.4
Qu       8130 E=     -381.2043559414 steps=  574 RMS= 0.97131E-03 Markov E=    -393.6095259     t=    24566.5
Qu       8131 E=     2940.7898010261 steps=  465 RMS= 0.96424E-03 Markov E=    -393.6095259     t=    24568.0
Qu       8132 E=     -393.6095516884 steps=  497 RMS= 0.86175E-03 Markov E=    -393.6095259     t=    24569.8
Qu       8133 E=     -381.0278859145 steps=  557 RMS= 0.96402E-03 Markov E=    -393.6095517     t=    24571.9
Qu       8134 E=     -392.0838298805 steps=  571 RMS= 0.77926E-03 Markov E=    -393.6095517     t=    24574.1
Qu       8135 E=     -393.7819262177 steps=  421 RMS= 0.67508E-03 Markov E=    -393.6095517     t=    24575.4
Qu       8136 E=     -388.3105344442 steps=  800 RMS= 0.72758E-03 Markov E=    -393.7819262     t=    24578.9
Qu       8137 E=     -392.0844273800 steps=  553 RMS= 0.96198E-03 Markov E=    -393.7819262     t=    24580.9
Qu       8138 E=     -391.4442510072 steps=  539 RMS= 0.99438E-03 Markov E=    -393.7819262     t=    24582.8
Qu       8139 E=     2114.4152861076 steps=  554 RMS= 0.74791E-03 Markov E=    -393.7819262     t=    24584.8
Qu       8140 E=     -393.6095061857 steps=  508 RMS= 0.98528E-03 Markov E=    -393.7819262     t=    24586.6
Qu       8141 E=     -393.7819363398 steps=  533 RMS= 0.89993E-03 Markov E=    -393.7819262     t=    24588.5
Qu       8142 E=     -393.9211054914 steps=  601 RMS= 0.58019E-03 Markov E=    -393.7819363     t=    24590.9
Qu       8143 E=     -387.1912512984 steps=  801 RMS= 0.93612E-03 Markov E=    -393.9211055     t=    24594.1
WARNING - Quench    8144  did not converge
Qu       8144 E=   966761.7283572213 steps=10000 RMS= 0.23267     Markov E=    -393.9211055     t=    24651.5
Qu       8145 E=     -392.2936889609 steps=  425 RMS= 0.99436E-03 Markov E=    -393.9211055     t=    24652.9
Qu       8146 E=     -386.7658005485 steps=  761 RMS= 0.84242E-03 Markov E=    -392.2936890     t=    24656.1
Qu       8147 E=     -391.7960066646 steps=  681 RMS= 0.71813E-03 Markov E=    -392.2936890     t=    24658.8
Qu       8148 E=     -386.6036732265 steps=  522 RMS= 0.96537E-03 Markov E=    -391.7960067     t=    24660.7
Qu       8149 E=     -383.3494931542 steps=  930 RMS= 0.81983E-03 Markov E=    -391.7960067     t=    24664.9
Qu       8150 E=     -369.7639833770 steps=  641 RMS= 0.80695E-03 Markov E=    -391.7960067     t=    24667.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu       8151 E=     -388.0212575232 steps=  625 RMS= 0.88368E-03 Markov E=    -391.7960067     t=    24669.9
WARNING - Quench    8152  did not converge
Qu       8152 E=   969505.9137417745 steps=10000 RMS=  10.451     Markov E=    -391.7960067     t=    24727.5
Qu       8153 E=     2101.2565983756 steps=  588 RMS= 0.98126E-03 Markov E=    -391.7960067     t=    24729.8
Qu       8154 E=     -391.7959258702 steps=  389 RMS= 0.99973E-03 Markov E=    -391.7960067     t=    24730.9
Qu       8155 E=     -383.8042163166 steps=  695 RMS= 0.69027E-03 Markov E=    -391.7959259     t=    24733.8
Qu       8156 E=     -386.5700181519 steps=  749 RMS= 0.86347E-03 Markov E=    -391.7959259     t=    24736.9
Qu       8157 E=     -391.4032809088 steps=  575 RMS= 0.77451E-03 Markov E=    -391.7959259     t=    24739.1
Qu       8158 E=     -390.0873483202 steps=  515 RMS= 0.91523E-03 Markov E=    -391.4032809     t=    24740.9
Qu       8159 E=     -393.1442103695 steps=  999 RMS= 0.91271E-03 Markov E=    -390.0873483     t=    24745.5
Qu       8160 E=     -380.6977012044 steps=  534 RMS= 0.87117E-03 Markov E=    -393.1442104     t=    24747.4
Qu       8161 E=     -390.0085722478 steps=  366 RMS= 0.91938E-03 Markov E=    -393.1442104     t=    24748.5
Qu       8162 E=     -376.6722258551 steps=  720 RMS= 0.96838E-03 Markov E=    -393.1442104     t=    24751.6
Qu       8163 E=     -390.9260857312 steps=  434 RMS= 0.96710E-03 Markov E=    -393.1442104     t=    24753.1
Qu       8164 E=     -384.0265359648 steps=  629 RMS= 0.92986E-03 Markov E=    -390.9260857     t=    24755.6
Qu       8165 E=     -390.9260884850 steps=  404 RMS= 0.96959E-03 Markov E=    -390.9260857     t=    24756.9
Qu       8166 E=     -389.9978203451 steps=  589 RMS= 0.94877E-03 Markov E=    -390.9260885     t=    24759.1
Qu       8167 E=     -375.1878940800 steps=  866 RMS= 0.95822E-03 Markov E=    -389.9978203     t=    24762.9
Qu       8168 E=     -380.2382480920 steps=  623 RMS= 0.85777E-03 Markov E=    -389.9978203     t=    24765.4
Qu       8169 E=     -388.3617724095 steps=  950 RMS= 0.71007E-03 Markov E=    -389.9978203     t=    24769.8
Qu       8170 E=     -390.1270957347 steps=  731 RMS= 0.97748E-03 Markov E=    -388.3617724     t=    24772.9
Qu       8171 E=     -390.8137689282 steps=  522 RMS= 0.79574E-03 Markov E=    -390.1270957     t=    24774.8
Qu       8172 E=     -391.5557710778 steps=  468 RMS= 0.94199E-03 Markov E=    -390.8137689     t=    24776.3
Qu       8173 E=     -389.5149429437 steps=  796 RMS= 0.95108E-03 Markov E=    -391.5557711     t=    24779.8
Qu       8174 E=     -392.2163385798 steps=  626 RMS= 0.94294E-03 Markov E=    -391.5557711     t=    24782.3
Qu       8175 E=     -385.5616575446 steps=  477 RMS= 0.96577E-03 Markov E=    -392.2163386     t=    24783.8
Qu       8176 E=     -389.0209272500 steps=  801 RMS= 0.94055E-03 Markov E=    -392.2163386     t=    24787.3
Qu       8177 E=     -389.0208949479 steps=  400 RMS= 0.81475E-03 Markov E=    -392.2163386     t=    24788.5
Qu       8178 E=     -390.0847869299 steps=  865 RMS= 0.68919E-03 Markov E=    -392.2163386     t=    24792.2
Qu       8179 E=     -388.9958227061 steps=  683 RMS= 0.96280E-03 Markov E=    -392.2163386     t=    24794.8
Qu       8180 E=     -384.0640182188 steps=  672 RMS= 0.99057E-03 Markov E=    -392.2163386     t=    24797.5
Qu       8181 E=     -383.5433828351 steps=  709 RMS= 0.98506E-03 Markov E=    -392.2163386     t=    24800.4
Qu       8182 E=     -387.6202148785 steps=  505 RMS= 0.84051E-03 Markov E=    -392.2163386     t=    24802.1
Qu       8183 E=     -392.8598146794 steps=  927 RMS= 0.96795E-03 Markov E=    -392.2163386     t=    24806.1
Qu       8184 E=     -392.8598064824 steps=  551 RMS= 0.88868E-03 Markov E=    -392.8598147     t=    24808.1
Qu       8185 E=     -390.9803283503 steps=  328 RMS= 0.93662E-03 Markov E=    -392.8598065     t=    24809.0
Qu       8186 E=     -384.9303003768 steps=  497 RMS= 0.89070E-03 Markov E=    -390.9803284     t=    24810.7
Qu       8187 E=     -390.9804660106 steps=  455 RMS= 0.70732E-03 Markov E=    -390.9803284     t=    24812.1
Qu       8188 E=     -380.8360795542 steps=  828 RMS= 0.83849E-03 Markov E=    -390.9804660     t=    24815.6
Qu       8189 E=     -383.2178474806 steps=  632 RMS= 0.68846E-03 Markov E=    -390.9804660     t=    24817.9
Qu       8190 E=     -389.2014218507 steps=  680 RMS= 0.97708E-03 Markov E=    -390.9804660     t=    24820.7
Qu       8191 E=     -394.5733858076 steps=  398 RMS= 0.66705E-03 Markov E=    -389.2014219     t=    24821.9
Qu       8192 E=     -397.5700421179 steps=  619 RMS= 0.94413E-03 Markov E=    -394.5733858     t=    24824.3
Qu       8193 E=     -385.0424906198 steps=  517 RMS= 0.97319E-03 Markov E=    -397.5700421     t=    24826.1
Qu       8194 E=     -397.5701216781 steps=  742 RMS= 0.81370E-03 Markov E=    -397.5700421     t=    24829.1
Qu       8195 E=     -384.0125318624 steps= 1225 RMS= 0.92418E-03 Markov E=    -397.5701217     t=    24834.8
Qu       8196 E=     -397.4398054858 steps=  520 RMS= 0.86813E-03 Markov E=    -397.5701217     t=    24836.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8197  did not converge
Qu       8197 E=   407798.3407142440 steps= 8835 RMS= 0.32745E-02 Markov E=    -397.4398055     t=    24887.8
Qu       8198 E=     -397.4397657529 steps=  440 RMS= 0.96865E-03 Markov E=    -397.4398055     t=    24889.2
Qu       8199 E=     -392.7400817108 steps=  489 RMS= 0.89623E-03 Markov E=    -397.4397658     t=    24890.8
Qu       8200 E=     -389.2078756863 steps=  545 RMS= 0.95683E-03 Markov E=    -397.4397658     t=    24892.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       8201 E=     -397.4398504118 steps=  558 RMS= 0.78510E-03 Markov E=    -397.4397658     t=    24894.9
Qu       8202 E=     -388.5382258716 steps=  841 RMS= 0.94405E-03 Markov E=    -397.4398504     t=    24898.3
Qu       8203 E=     -395.4704511129 steps=  446 RMS= 0.98136E-03 Markov E=    -397.4398504     t=    24899.7
Qu       8204 E=     -397.5701546851 steps=  492 RMS= 0.84481E-03 Markov E=    -397.4398504     t=    24901.4
Qu       8205 E=     -386.6271144300 steps= 1131 RMS= 0.82855E-03 Markov E=    -397.5701547     t=    24906.7
Qu       8206 E=     -380.9104999083 steps=  695 RMS= 0.86719E-03 Markov E=    -397.5701547     t=    24909.5
Qu       8207 E=     -388.2185294950 steps=  423 RMS= 0.93884E-03 Markov E=    -397.5701547     t=    24910.8
Qu       8208 E=     -397.5701809585 steps=  543 RMS= 0.92481E-03 Markov E=    -397.5701547     t=    24912.9
Qu       8209 E=     -397.5701612594 steps=  632 RMS= 0.80068E-03 Markov E=    -397.5701810     t=    24915.3
Qu       8210 E=     -389.7991704323 steps=  751 RMS= 0.70010E-03 Markov E=    -397.5701613     t=    24918.5
Qu       8211 E=     -397.4398494804 steps=  515 RMS= 0.93098E-03 Markov E=    -397.5701613     t=    24920.3
Qu       8212 E=     -397.5701502488 steps=  391 RMS= 0.90299E-03 Markov E=    -397.5701613     t=    24921.5
Qu       8213 E=     -396.1815962833 steps=  517 RMS= 0.96176E-03 Markov E=    -397.5701502     t=    24923.3
Qu       8214 E=     -397.5701462307 steps=  546 RMS= 0.84255E-03 Markov E=    -397.5701502     t=    24925.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8215  did not converge
Qu       8215 E=   560870.5520178133 steps= 8411 RMS= 0.26252E-02 Markov E=    -397.5701462     t=    24974.0
Qu       8216 E=     -386.3273672000 steps=  887 RMS= 0.87147E-03 Markov E=    -397.5701462     t=    24977.9
Qu       8217 E=     -399.1242968369 steps=  704 RMS= 0.73393E-03 Markov E=    -397.5701462     t=    24980.8
Qu       8218 E=     2983.4013256005 steps=  812 RMS= 0.94376E-03 Markov E=    -399.1242968     t=    24984.2
Qu       8219 E=     -399.1242851615 steps=  673 RMS= 0.64031E-03 Markov E=    -399.1242968     t=    24986.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8220  did not converge
Qu       8220 E=   401935.2578798605 steps= 9171 RMS= 0.31606E-02 Markov E=    -399.1242852     t=    25039.0
Qu       8221 E=     3312.3707212146 steps=  872 RMS= 0.93633E-03 Markov E=    -399.1242852     t=    25042.7
Qu       8222 E=     -396.5510022046 steps=  748 RMS= 0.97539E-03 Markov E=    -399.1242852     t=    25045.8
WARNING - Quench    8223  did not converge
Qu       8223 E=   973106.7142003194 steps=10000 RMS=  7.3198     Markov E=    -396.5510022     t=    25103.6
Qu       8224 E=     -398.2283261275 steps=  766 RMS= 0.93631E-03 Markov E=    -396.5510022     t=    25106.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8225  did not converge
Qu       8225 E=  1068567.4938661540 steps= 6586 RMS= 0.12331E-01 Markov E=    -398.2283261     t=    25144.8
Qu       8226 E=     -393.4759879912 steps=  421 RMS= 0.88353E-03 Markov E=    -398.2283261     t=    25146.1
Qu       8227 E=     -387.7657920981 steps=  673 RMS= 0.92155E-03 Markov E=    -398.2283261     t=    25148.7
Qu       8228 E=     -383.4009464909 steps=  510 RMS= 0.86123E-03 Markov E=    -398.2283261     t=    25150.5
Qu       8229 E=     -398.2283116348 steps=  484 RMS= 0.61063E-03 Markov E=    -398.2283261     t=    25152.1
Qu       8230 E=     -389.8982745860 steps=  774 RMS= 0.95352E-03 Markov E=    -398.2283116     t=    25155.2
Qu       8231 E=     -390.8837065108 steps=  669 RMS= 0.82797E-03 Markov E=    -398.2283116     t=    25157.9
Qu       8232 E=     -398.2282817897 steps=  363 RMS= 0.98161E-03 Markov E=    -398.2283116     t=    25158.9
Qu       8233 E=     -393.8739496727 steps=  758 RMS= 0.89809E-03 Markov E=    -398.2282818     t=    25162.1
Qu       8234 E=     -382.0577045228 steps=  917 RMS= 0.99216E-03 Markov E=    -393.8739497     t=    25166.2
WARNING - Quench    8235  did not converge
Qu       8235 E=   947929.3478861892 steps=10000 RMS=  3.1397     Markov E=    -393.8739497     t=    25222.7
Qu       8236 E=     -393.8739224047 steps=  551 RMS= 0.88363E-03 Markov E=    -393.8739497     t=    25224.7
Qu       8237 E=     -396.7954519669 steps= 1025 RMS= 0.92682E-03 Markov E=    -393.8739224     t=    25229.3
Qu       8238 E=     -396.7954324420 steps=  462 RMS= 0.76694E-03 Markov E=    -396.7954520     t=    25230.8
Qu       8239 E=     -393.0380005887 steps=  449 RMS= 0.67680E-03 Markov E=    -396.7954324     t=    25232.2
Qu       8240 E=     -396.7954280366 steps=  459 RMS= 0.92188E-03 Markov E=    -396.7954324     t=    25233.7
Qu       8241 E=   148664.2606538263 steps= 4405 RMS= 0.99944E-03 Markov E=    -396.7954280     t=    25258.1
Qu       8242 E=     -396.7954189169 steps=  389 RMS= 0.97184E-03 Markov E=    -396.7954280     t=    25259.2
Qu       8243 E=     -395.3743083468 steps=  618 RMS= 0.74782E-03 Markov E=    -396.7954189     t=    25261.7
Qu       8244 E=     -387.6245436806 steps= 1279 RMS= 0.83794E-03 Markov E=    -395.3743083     t=    25267.5
Qu       8245 E=     -384.5890509144 steps=  726 RMS= 0.96409E-03 Markov E=    -387.6245437     t=    25270.2
Qu       8246 E=     -387.6245253852 steps=  673 RMS= 0.97252E-03 Markov E=    -387.6245437     t=    25272.7
Qu       8247 E=     -388.2722717801 steps= 1000 RMS= 0.51306E-03 Markov E=    -387.6245254     t=    25276.8
Qu       8248 E=     -387.9685100766 steps=  696 RMS= 0.96276E-03 Markov E=    -388.2722718     t=    25279.4
Qu       8249 E=     -388.2722390830 steps=  821 RMS= 0.77407E-03 Markov E=    -388.2722718     t=    25282.7
Qu       8250 E=     -388.0559332622 steps=  625 RMS= 0.75739E-03 Markov E=    -388.2722391     t=    25284.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       8251 E=     -379.7092446999 steps=  778 RMS= 0.96122E-03 Markov E=    -388.0559333     t=    25287.8
Qu       8252 E=     -388.0561308009 steps=  758 RMS= 0.84446E-03 Markov E=    -388.0559333     t=    25290.7
Qu       8253 E=     -387.9288998604 steps=  716 RMS= 0.89326E-03 Markov E=    -388.0561308     t=    25293.4
Qu       8254 E=     -383.7848917695 steps=  879 RMS= 0.55741E-03 Markov E=    -387.9288999     t=    25297.0
Qu       8255 E=     -387.9290141614 steps=  817 RMS= 0.67041E-03 Markov E=    -387.9288999     t=    25300.3
Qu       8256 E=     -387.9290443513 steps=  623 RMS= 0.85808E-03 Markov E=    -387.9290142     t=    25302.5
Qu       8257 E=     -386.3261306698 steps=  741 RMS= 0.69051E-03 Markov E=    -387.9290444     t=    25305.4
Qu       8258 E=     -386.3721117662 steps=  661 RMS= 0.75656E-03 Markov E=    -387.9290444     t=    25307.9
Qu       8259 E=     -378.3324763883 steps=  727 RMS= 0.85393E-03 Markov E=    -386.3721118     t=    25310.6
Qu       8260 E=     -384.9579113875 steps=  749 RMS= 0.92684E-03 Markov E=    -386.3721118     t=    25313.5
Qu       8261 E=     -385.5222270008 steps= 1169 RMS= 0.74990E-03 Markov E=    -384.9579114     t=    25318.5
Qu       8262 E=     -385.5220987786 steps=  590 RMS= 0.89842E-03 Markov E=    -385.5222270     t=    25320.6
Qu       8263 E=     -385.9572401552 steps=  783 RMS= 0.69727E-03 Markov E=    -385.5220988     t=    25323.7
Qu       8264 E=     -381.3774049180 steps=  836 RMS= 0.92930E-03 Markov E=    -385.9572402     t=    25327.1
Qu       8265 E=     -387.2353155949 steps=  675 RMS= 0.99689E-03 Markov E=    -385.9572402     t=    25329.6
Qu       8266 E=     -387.2352654569 steps=  607 RMS= 0.98210E-03 Markov E=    -387.2353156     t=    25331.7
Qu       8267 E=     -383.7143239533 steps=  942 RMS= 0.72121E-03 Markov E=    -387.2352655     t=    25335.8
Qu       8268 E=     -388.8337575926 steps=  789 RMS= 0.87093E-03 Markov E=    -387.2352655     t=    25338.9
Qu       8269 E=     -388.8335125592 steps=  790 RMS= 0.76061E-03 Markov E=    -388.8337576     t=    25342.0
Qu       8270 E=     -388.8336132828 steps=  691 RMS= 0.88918E-03 Markov E=    -388.8335126     t=    25344.6
Qu       8271 E=     -388.8336848709 steps=  874 RMS= 0.96888E-03 Markov E=    -388.8336133     t=    25348.2
Qu       8272 E=     -387.8426956158 steps=  872 RMS= 0.78740E-03 Markov E=    -388.8336849     t=    25351.8
Qu       8273 E=     -388.8336126869 steps=  776 RMS= 0.79034E-03 Markov E=    -388.8336849     t=    25354.8
Qu       8274 E=     -388.8335058429 steps=  786 RMS= 0.95972E-03 Markov E=    -388.8336127     t=    25357.9
Qu       8275 E=     -383.5422063999 steps=  936 RMS= 0.97765E-03 Markov E=    -388.8335058     t=    25361.8
Qu       8276 E=     -383.5418478924 steps=  726 RMS= 0.91886E-03 Markov E=    -383.5422064     t=    25364.5
Qu       8277 E=     -380.7835936849 steps=  874 RMS= 0.87560E-03 Markov E=    -383.5418479     t=    25368.0
Qu       8278 E=     -383.1409795355 steps=  849 RMS= 0.95117E-03 Markov E=    -383.5418479     t=    25371.4
Qu       8279 E=     -381.5252538231 steps=  909 RMS= 0.74424E-03 Markov E=    -383.1409795     t=    25375.1
Qu       8280 E=     -375.3401561913 steps=  881 RMS= 0.98546E-03 Markov E=    -383.1409795     t=    25378.7
Qu       8281 E=     -383.1417792685 steps=  697 RMS= 0.81133E-03 Markov E=    -383.1409795     t=    25381.2
Qu       8282 E=     -383.4069166049 steps=  668 RMS= 0.71918E-03 Markov E=    -383.1417793     t=    25383.6
Qu       8283 E=     -379.5325477375 steps=  932 RMS= 0.82926E-03 Markov E=    -383.4069166     t=    25387.3
Qu       8284 E=     -376.0975469167 steps=  630 RMS= 0.99949E-03 Markov E=    -383.4069166     t=    25389.6
Qu       8285 E=     -383.4067823398 steps=  790 RMS= 0.97058E-03 Markov E=    -383.4069166     t=    25392.6
Qu       8286 E=     -386.4330471971 steps= 1492 RMS= 0.87105E-03 Markov E=    -383.4067823     t=    25399.5
Qu       8287 E=     -386.4808614972 steps=  974 RMS= 0.96070E-03 Markov E=    -386.4330472     t=    25403.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8288  did not converge
Qu       8288 E=   992537.2829786128 steps= 9848 RMS= 0.10735E-01 Markov E=    -386.4808615     t=    25461.0
Qu       8289 E=     -385.9893780537 steps=  722 RMS= 0.80089E-03 Markov E=    -386.4808615     t=    25464.0
Qu       8290 E=     -385.9892991240 steps=  424 RMS= 0.99467E-03 Markov E=    -385.9893781     t=    25465.3
Qu       8291 E=     -385.2396728062 steps=  964 RMS= 0.97557E-03 Markov E=    -385.9892991     t=    25469.6
Qu       8292 E=     -383.0011374251 steps=  992 RMS= 0.67672E-03 Markov E=    -385.9892991     t=    25474.0
Qu       8293 E=     -394.6146952368 steps=  811 RMS= 0.97886E-03 Markov E=    -385.9892991     t=    25477.6
Qu       8294 E=     -393.6799333569 steps=  700 RMS= 0.83757E-03 Markov E=    -394.6146952     t=    25480.4
Qu       8295 E=     -392.4302983325 steps=  824 RMS= 0.93913E-03 Markov E=    -393.6799334     t=    25483.9
Qu       8296 E=     -393.6799498853 steps=  603 RMS= 0.93059E-03 Markov E=    -393.6799334     t=    25486.2
Qu       8297 E=     -393.6799508891 steps=  638 RMS= 0.92962E-03 Markov E=    -393.6799499     t=    25488.7
Qu       8298 E=     -393.6799238508 steps=  865 RMS= 0.92235E-03 Markov E=    -393.6799509     t=    25492.3
Qu       8299 E=     -400.5798822200 steps=  790 RMS= 0.97759E-03 Markov E=    -393.6799239     t=    25495.8
Qu       8300 E=     -386.9917535046 steps=  706 RMS= 0.83855E-03 Markov E=    -400.5798822     t=    25498.5
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       8301 E=     -393.1378434432 steps=  868 RMS= 0.59176E-03 Markov E=    -400.5798822     t=    25502.1
Qu       8302 E=     -404.1577970330 steps=  614 RMS= 0.64526E-03 Markov E=    -400.5798822     t=    25504.5
Qu       8303 E=     -404.1577571114 steps=  477 RMS= 0.92114E-03 Markov E=    -404.1577970     t=    25506.1
Qu       8304 E=     -404.1577616947 steps=  601 RMS= 0.84611E-03 Markov E=    -404.1577571     t=    25508.3
Qu       8305 E=     -404.8591190726 steps=  836 RMS= 0.78291E-03 Markov E=    -404.1577617     t=    25511.9
Qu       8306 E=     -397.8876827239 steps=  722 RMS= 0.93184E-03 Markov E=    -404.8591191     t=    25514.9
Qu       8307 E=     -404.2216148110 steps=  743 RMS= 0.99500E-03 Markov E=    -404.8591191     t=    25517.9
Qu       8308 E=     -401.2994053990 steps=  500 RMS= 0.99693E-03 Markov E=    -404.8591191     t=    25519.7
Qu       8309 E=     -400.2989588985 steps=  621 RMS= 0.93633E-03 Markov E=    -404.8591191     t=    25522.2
WARNING - Quench    8310  did not converge
Qu       8310 E=  1035727.2785428760 steps=10000 RMS=  5.7902     Markov E=    -404.8591191     t=    25578.0
Qu       8311 E=     -375.0707969357 steps=  668 RMS= 0.72230E-03 Markov E=    -404.8591191     t=    25580.6
Qu       8312 E=     -404.2215706607 steps=  711 RMS= 0.91544E-03 Markov E=    -404.8591191     t=    25583.6
Qu       8313 E=     -396.3255570833 steps=  823 RMS= 0.75614E-03 Markov E=    -404.2215707     t=    25587.0
Qu       8314 E=     -384.4565951801 steps=  841 RMS= 0.91220E-03 Markov E=    -404.2215707     t=    25590.7
Qu       8315 E=     -389.0487029101 steps=  585 RMS= 0.88251E-03 Markov E=    -404.2215707     t=    25592.9
Qu       8316 E=     -401.5327077529 steps=  827 RMS= 0.82770E-03 Markov E=    -404.2215707     t=    25596.5
Qu       8317 E=     -404.1577910320 steps=  710 RMS= 0.61139E-03 Markov E=    -404.2215707     t=    25599.4
Qu       8318 E=     -404.1577833072 steps=  669 RMS= 0.68242E-03 Markov E=    -404.1577910     t=    25602.1
Qu       8319 E=     -398.3764978301 steps=  764 RMS= 0.78251E-03 Markov E=    -404.1577833     t=    25605.2
Qu       8320 E=     2093.8457897940 steps=  879 RMS= 0.79341E-03 Markov E=    -404.1577833     t=    25608.9
Qu       8321 E=     -404.1577478836 steps=  617 RMS= 0.98491E-03 Markov E=    -404.1577833     t=    25611.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8322  did not converge
Qu       8322 E=   550032.1673650279 steps= 9491 RMS= 0.53948E-02 Markov E=    -404.1577479     t=    25665.1
Qu       8323 E=     -402.2449266272 steps= 1072 RMS= 0.82943E-03 Markov E=    -404.1577479     t=    25670.0
Qu       8324 E=     -384.8758390077 steps=  810 RMS= 0.93192E-03 Markov E=    -404.1577479     t=    25673.3
Qu       8325 E=     -393.4008374179 steps=  795 RMS= 0.65030E-03 Markov E=    -404.1577479     t=    25676.7
Qu       8326 E=     1548.7193027042 steps=  837 RMS= 0.97870E-03 Markov E=    -404.1577479     t=    25680.2
Qu       8327 E=     1546.9529688033 steps= 1192 RMS= 0.44727E-03 Markov E=    -404.1577479     t=    25685.7
Qu       8328 E=     -400.1138561846 steps=  539 RMS= 0.89949E-03 Markov E=    -404.1577479     t=    25687.6
Qu       8329 E=     -400.1138636011 steps=  529 RMS= 0.93508E-03 Markov E=    -404.1577479     t=    25689.4
Qu       8330 E=     -394.9451166875 steps= 1015 RMS= 0.96678E-03 Markov E=    -404.1577479     t=    25694.0
Qu       8331 E=     -400.1139083831 steps=  727 RMS= 0.98233E-03 Markov E=    -404.1577479     t=    25697.0
Qu       8332 E=     -386.4670975866 steps=  776 RMS= 0.69378E-03 Markov E=    -404.1577479     t=    25699.9
Qu       8333 E=     -400.1139138821 steps=  576 RMS= 0.91349E-03 Markov E=    -404.1577479     t=    25702.1
Qu       8334 E=     -397.4252563343 steps=  602 RMS= 0.99630E-03 Markov E=    -404.1577479     t=    25704.4
Qu       8335 E=     -365.2859572865 steps= 1046 RMS= 0.69306E-03 Markov E=    -404.1577479     t=    25708.8
Qu       8336 E=     -396.0813195676 steps=  847 RMS= 0.73505E-03 Markov E=    -404.1577479     t=    25712.5
Qu       8337 E=     -404.1577830920 steps=  661 RMS= 0.83950E-03 Markov E=    -404.1577479     t=    25715.2
Qu       8338 E=     -395.2619813871 steps=  705 RMS= 0.87714E-03 Markov E=    -404.1577831     t=    25718.0
Qu       8339 E=     -404.1577446204 steps=  394 RMS= 0.65745E-03 Markov E=    -404.1577831     t=    25719.2
Qu       8340 E=     -400.1138600690 steps=  709 RMS= 0.82145E-03 Markov E=    -404.1577446     t=    25722.0
Qu       8341 E=     -394.6267854184 steps=  666 RMS= 0.67482E-03 Markov E=    -404.1577446     t=    25724.6
Qu       8342 E=     -386.9233705878 steps=  764 RMS= 0.62542E-03 Markov E=    -404.1577446     t=    25727.8
Qu       8343 E=     -404.1577928276 steps=  469 RMS= 0.85039E-03 Markov E=    -404.1577446     t=    25729.3
Qu       8344 E=     -404.1577125755 steps=  508 RMS= 0.94032E-03 Markov E=    -404.1577928     t=    25731.1
Qu       8345 E=     -404.1577837777 steps=  486 RMS= 0.90492E-03 Markov E=    -404.1577126     t=    25732.7
Qu       8346 E=     -386.6256420100 steps=  882 RMS= 0.99124E-03 Markov E=    -404.1577838     t=    25736.6
Qu       8347 E=     -396.4317930986 steps=  496 RMS= 0.95367E-03 Markov E=    -404.1577838     t=    25738.3
Qu       8348 E=     -380.3714694335 steps= 1334 RMS= 0.90234E-03 Markov E=    -404.1577838     t=    25744.7
Qu       8349 E=     -394.9291172943 steps=  653 RMS= 0.99293E-03 Markov E=    -404.1577838     t=    25747.3
Qu       8350 E=     -400.2525176909 steps=  591 RMS= 0.90874E-03 Markov E=    -404.1577838     t=    25749.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       8351 E=     -404.1577430423 steps=  502 RMS= 0.97755E-03 Markov E=    -404.1577838     t=    25751.3
Qu       8352 E=     -387.5758617166 steps=  681 RMS= 0.84041E-03 Markov E=    -404.1577430     t=    25754.0
Qu       8353 E=     -400.1138718452 steps=  576 RMS= 0.96496E-03 Markov E=    -404.1577430     t=    25756.2
Qu       8354 E=     -404.2215479699 steps=  558 RMS= 0.97746E-03 Markov E=    -400.1138718     t=    25758.2
Qu       8355 E=     -404.2216226472 steps=  618 RMS= 0.99895E-03 Markov E=    -404.2215480     t=    25760.6
Qu       8356 E=     -404.2216620649 steps=  535 RMS= 0.96449E-03 Markov E=    -404.2216226     t=    25762.6
Qu       8357 E=     -389.8188316552 steps=  626 RMS= 0.99369E-03 Markov E=    -404.2216621     t=    25765.0
Qu       8358 E=     3317.3532247289 steps= 1003 RMS= 0.82269E-03 Markov E=    -404.2216621     t=    25769.5
Qu       8359 E=   415862.2581286918 steps= 6807 RMS= 0.65231E-03 Markov E=    -404.2216621     t=    25806.5
Qu       8360 E=     -404.8590919611 steps=  518 RMS= 0.97564E-03 Markov E=    -404.2216621     t=    25808.4
Qu       8361 E=     2964.6998550324 steps=  794 RMS= 0.87657E-03 Markov E=    -404.8590920     t=    25811.8
Qu       8362 E=     -404.8591161590 steps=  629 RMS= 0.94556E-03 Markov E=    -404.8590920     t=    25814.2
Qu       8363 E=     -399.3893362330 steps=  622 RMS= 0.75459E-03 Markov E=    -404.8591162     t=    25816.6
Qu       8364 E=     -393.7963989880 steps=  653 RMS= 0.87097E-03 Markov E=    -404.8591162     t=    25819.2
Qu       8365 E=     -403.2510853617 steps=  491 RMS= 0.81347E-03 Markov E=    -404.8591162     t=    25820.9
Qu       8366 E=     -371.0537625189 steps= 1339 RMS= 0.77931E-03 Markov E=    -404.8591162     t=    25827.2
Qu       8367 E=     -399.0389744527 steps=  892 RMS= 0.84159E-03 Markov E=    -404.8591162     t=    25831.2
Qu       8368 E=     -404.8590596989 steps=  730 RMS= 0.80821E-03 Markov E=    -404.8591162     t=    25834.1
Qu       8369 E=     -402.2448153004 steps=  828 RMS= 0.82078E-03 Markov E=    -404.8590597     t=    25837.8
Qu       8370 E=     -404.8591286502 steps=  714 RMS= 0.83341E-03 Markov E=    -404.8590597     t=    25840.7
Qu       8371 E=     -397.4782598084 steps=  829 RMS= 0.65007E-03 Markov E=    -404.8591287     t=    25844.2
Qu       8372 E=     -390.0568445811 steps=  922 RMS= 0.92612E-03 Markov E=    -404.8591287     t=    25848.2
Qu       8373 E=     -385.6889395909 steps=  834 RMS= 0.64551E-03 Markov E=    -404.8591287     t=    25851.7
Qu       8374 E=     -377.1173046261 steps=  716 RMS= 0.77596E-03 Markov E=    -404.8591287     t=    25854.6
Qu       8375 E=     -402.2446747220 steps=  875 RMS= 0.93646E-03 Markov E=    -404.8591287     t=    25858.4
Qu       8376 E=     -393.3281417028 steps=  388 RMS= 0.98073E-03 Markov E=    -404.8591287     t=    25859.6
Qu       8377 E=     -404.1861229915 steps=  722 RMS= 0.96458E-03 Markov E=    -404.8591287     t=    25862.5
Qu       8378 E=     -403.2976199602 steps=  509 RMS= 0.68411E-03 Markov E=    -404.1861230     t=    25864.3
Qu       8379 E=     -403.2975942088 steps=  535 RMS= 0.80805E-03 Markov E=    -403.2976200     t=    25866.1
Qu       8380 E=     -403.2976052165 steps=  446 RMS= 0.84590E-03 Markov E=    -403.2975942     t=    25867.6
Qu       8381 E=     2971.8129204964 steps=  720 RMS= 0.97610E-03 Markov E=    -403.2976052     t=    25870.5
Qu       8382 E=     -402.3589812935 steps=  413 RMS= 0.84309E-03 Markov E=    -403.2976052     t=    25871.8
Qu       8383 E=     -403.2976297684 steps=  587 RMS= 0.87331E-03 Markov E=    -403.2976052     t=    25873.9
Qu       8384 E=     -402.9847779330 steps=  733 RMS= 0.99481E-03 Markov E=    -403.2976298     t=    25876.9
Qu       8385 E=     -381.7152891285 steps= 1178 RMS= 0.87034E-03 Markov E=    -402.9847779     t=    25882.2
Qu       8386 E=     -402.9847609744 steps= 1106 RMS= 0.96464E-03 Markov E=    -402.9847779     t=    25887.1
Qu       8387 E=     -397.5507592563 steps=  839 RMS= 0.86061E-03 Markov E=    -402.9847610     t=    25890.7
Qu       8388 E=     -384.2356093165 steps=  709 RMS= 0.71121E-03 Markov E=    -402.9847610     t=    25893.5
Qu       8389 E=     -398.8961735283 steps= 1146 RMS= 0.90326E-03 Markov E=    -402.9847610     t=    25898.6
Qu       8390 E=     -390.5656126454 steps=  741 RMS= 0.35024E-03 Markov E=    -402.9847610     t=    25901.7
Qu       8391 E=   147261.8045422068 steps= 5722 RMS= 0.96197E-03 Markov E=    -402.9847610     t=    25933.5
Qu       8392 E=     -391.5024850089 steps=  751 RMS= 0.80374E-03 Markov E=    -402.9847610     t=    25936.7
Qu       8393 E=     -401.5831985463 steps=  785 RMS= 0.79537E-03 Markov E=    -402.9847610     t=    25940.1
Qu       8394 E=     -382.1988407181 steps=  644 RMS= 0.94927E-03 Markov E=    -401.5831985     t=    25942.4
Qu       8395 E=     -401.5502861426 steps=  652 RMS= 0.91983E-03 Markov E=    -401.5831985     t=    25945.1
Qu       8396 E=     -395.1429817975 steps=  528 RMS= 0.92954E-03 Markov E=    -401.5502861     t=    25947.0
Qu       8397 E=     -401.9581308576 steps=  828 RMS= 0.62001E-03 Markov E=    -401.5502861     t=    25950.6
Qu       8398 E=     -401.9577272650 steps=  681 RMS= 0.90447E-03 Markov E=    -401.9581309     t=    25953.4
Qu       8399 E=     -399.0175290859 steps=  818 RMS= 0.94273E-03 Markov E=    -401.9577273     t=    25957.0
Qu       8400 E=     -395.9391065194 steps=  754 RMS= 0.88695E-03 Markov E=    -401.9577273     t=    25960.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       8401 E=     -399.0503038464 steps=  954 RMS= 0.98298E-03 Markov E=    -401.9577273     t=    25964.7
Qu       8402 E=     -401.9581985623 steps=  985 RMS= 0.93538E-03 Markov E=    -401.9577273     t=    25969.3
Qu       8403 E=     -400.1282591622 steps=  947 RMS= 0.64029E-03 Markov E=    -401.9581986     t=    25973.7
Qu       8404 E=     -403.2976067225 steps=  833 RMS= 0.86004E-03 Markov E=    -401.9581986     t=    25977.2
Qu       8405 E=     -397.9410130834 steps=  786 RMS= 0.88726E-03 Markov E=    -403.2976067     t=    25980.6
Qu       8406 E=     -401.9711575527 steps=  920 RMS= 0.47251E-03 Markov E=    -403.2976067     t=    25984.6
Qu       8407 E=     -403.9534435475 steps=  694 RMS= 0.95741E-03 Markov E=    -403.2976067     t=    25987.4
Qu       8408 E=     -394.2031729042 steps=  991 RMS= 0.97876E-03 Markov E=    -403.9534435     t=    25991.8
Qu       8409 E=     -380.1647572011 steps=  775 RMS= 0.86256E-03 Markov E=    -403.9534435     t=    25995.0
Qu       8410 E=     -403.9534098486 steps=  413 RMS= 0.90457E-03 Markov E=    -403.9534435     t=    25996.3
Qu       8411 E=     -403.7388780541 steps=  566 RMS= 0.87924E-03 Markov E=    -403.9534098     t=    25998.5
Qu       8412 E=     -403.7388636695 steps=  525 RMS= 0.73380E-03 Markov E=    -403.7388781     t=    26000.4
Qu       8413 E=     -400.7496411125 steps=  839 RMS= 0.79941E-03 Markov E=    -403.7388637     t=    26003.9
Qu       8414 E=     -389.1939105998 steps=  673 RMS= 0.97499E-03 Markov E=    -400.7496411     t=    26006.5
Qu       8415 E=     -400.7498391958 steps=  984 RMS= 0.90773E-03 Markov E=    -400.7496411     t=    26010.8
Qu       8416 E=     -400.7497935539 steps=  949 RMS= 0.93132E-03 Markov E=    -400.7498392     t=    26015.0
Qu       8417 E=     -402.5515691603 steps=  954 RMS= 0.86311E-03 Markov E=    -400.7497936     t=    26019.2
Qu       8418 E=     3273.4551920496 steps=  823 RMS= 0.62971E-03 Markov E=    -402.5515692     t=    26022.6
Qu       8419 E=     -403.7388642011 steps=  524 RMS= 0.70699E-03 Markov E=    -402.5515692     t=    26024.5
Qu       8420 E=     -400.7497228248 steps=  812 RMS= 0.99145E-03 Markov E=    -403.7388642     t=    26028.0
Qu       8421 E=     -400.7497959288 steps=  584 RMS= 0.98575E-03 Markov E=    -400.7497228     t=    26030.1
Qu       8422 E=     -392.9322213434 steps=  677 RMS= 0.83364E-03 Markov E=    -400.7497959     t=    26032.7
Qu       8423 E=     -400.7497925446 steps=  764 RMS= 0.90196E-03 Markov E=    -400.7497959     t=    26035.9
Qu       8424 E=     -401.2083600389 steps=  667 RMS= 0.82368E-03 Markov E=    -400.7497925     t=    26038.6
Qu       8425 E=     -401.5390913743 steps=  648 RMS= 0.89309E-03 Markov E=    -401.2083600     t=    26041.1
Qu       8426 E=     -401.5390618561 steps=  511 RMS= 0.87918E-03 Markov E=    -401.5390914     t=    26042.9
Qu       8427 E=     -396.4229703941 steps= 1325 RMS= 0.73859E-03 Markov E=    -401.5390619     t=    26049.0
Qu       8428 E=     -401.5390747868 steps=  702 RMS= 0.96551E-03 Markov E=    -401.5390619     t=    26051.8
Qu       8429 E=     -392.3909610835 steps=  563 RMS= 0.88283E-03 Markov E=    -401.5390748     t=    26053.8
Qu       8430 E=     -399.2169314918 steps=  897 RMS= 0.43271E-03 Markov E=    -401.5390748     t=    26057.8
Qu       8431 E=     -400.2147082051 steps=  612 RMS= 0.91959E-03 Markov E=    -401.5390748     t=    26060.2
Qu       8432 E=     -398.6050423963 steps=  654 RMS= 0.93513E-03 Markov E=    -401.5390748     t=    26062.8
Qu       8433 E=     2969.9069350117 steps=  758 RMS= 0.98945E-03 Markov E=    -401.5390748     t=    26065.9
Qu       8434 E=     -403.1222573008 steps=  842 RMS= 0.94431E-03 Markov E=    -401.5390748     t=    26069.5
Qu       8435 E=     -403.1227241378 steps=  775 RMS= 0.82243E-03 Markov E=    -403.1222573     t=    26072.8
Qu       8436 E=     -401.2082710914 steps=  812 RMS= 0.83112E-03 Markov E=    -403.1227241     t=    26076.3
Qu       8437 E=     3317.9856541626 steps= 1013 RMS= 0.61296E-03 Markov E=    -403.1227241     t=    26080.7
Qu       8438 E=     3317.5088028749 steps= 1243 RMS= 0.83499E-03 Markov E=    -403.1227241     t=    26086.6
Qu       8439 E=     -393.9986697171 steps=  655 RMS= 0.97714E-03 Markov E=    -403.1227241     t=    26089.1
Qu       8440 E=     -382.0526224481 steps=  748 RMS= 0.79691E-03 Markov E=    -403.1227241     t=    26092.1
Qu       8441 E=     -393.5494686782 steps=  721 RMS= 0.80930E-03 Markov E=    -403.1227241     t=    26095.0
Qu       8442 E=     -401.5391106536 steps=  673 RMS= 0.77473E-03 Markov E=    -403.1227241     t=    26097.7
Qu       8443 E=     -403.1227650426 steps=  663 RMS= 0.82447E-03 Markov E=    -403.1227241     t=    26100.4
Qu       8444 E=     -403.1226981530 steps=  770 RMS= 0.82464E-03 Markov E=    -403.1227650     t=    26103.5
Qu       8445 E=     -400.9327917874 steps=  808 RMS= 0.91015E-03 Markov E=    -403.1226982     t=    26106.9
Qu       8446 E=     -399.3971041801 steps=  458 RMS= 0.94627E-03 Markov E=    -400.9327918     t=    26108.4
Qu       8447 E=     -400.3177989473 steps=  817 RMS= 0.63745E-03 Markov E=    -400.9327918     t=    26111.9
WARNING - Quench    8448  did not converge
Qu       8448 E=  1455802.7388108340 steps=10000 RMS= 0.90481     Markov E=    -400.3177989     t=    26166.8
Qu       8449 E=     -392.1141721621 steps=  688 RMS= 0.71450E-03 Markov E=    -400.3177989     t=    26169.6
Qu       8450 E=     -398.9120169395 steps=  689 RMS= 0.76729E-03 Markov E=    -400.3177989     t=    26172.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       8451 E=     -402.5451162611 steps=  887 RMS= 0.96623E-03 Markov E=    -400.3177989     t=    26176.1
Qu       8452 E=     -391.3698397720 steps=  936 RMS= 0.71590E-03 Markov E=    -402.5451163     t=    26180.1
Qu       8453 E=     -400.1805552982 steps=  745 RMS= 0.98478E-03 Markov E=    -402.5451163     t=    26183.2
Qu       8454 E=     -398.9891795421 steps=  681 RMS= 0.93916E-03 Markov E=    -400.1805553     t=    26186.0
Qu       8455 E=     -399.0910161252 steps=  746 RMS= 0.67669E-03 Markov E=    -398.9891795     t=    26189.2
Qu       8456 E=     -387.4477172012 steps=  895 RMS= 0.70200E-03 Markov E=    -399.0910161     t=    26193.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8457  did not converge
Qu       8457 E=   402339.1446239509 steps= 9459 RMS= 0.16678E-02 Markov E=    -399.0910161     t=    26248.4
Qu       8458 E=     -395.5863925119 steps=  547 RMS= 0.98378E-03 Markov E=    -399.0910161     t=    26250.4
Qu       8459 E=     -375.1072206825 steps= 1101 RMS= 0.68867E-03 Markov E=    -399.0910161     t=    26255.0
Qu       8460 E=     -398.5345772604 steps=  663 RMS= 0.92826E-03 Markov E=    -399.0910161     t=    26257.7
Qu       8461 E=     -395.7007928257 steps=  579 RMS= 0.89571E-03 Markov E=    -399.0910161     t=    26259.8
Qu       8462 E=     -383.6841117271 steps=  667 RMS= 0.97435E-03 Markov E=    -399.0910161     t=    26262.4
Qu       8463 E=     -398.7759617329 steps=  706 RMS= 0.66783E-03 Markov E=    -399.0910161     t=    26265.3
Qu       8464 E=     -394.0670099949 steps=  675 RMS= 0.95120E-03 Markov E=    -398.7759617     t=    26268.0
Qu       8465 E=     -396.0857937724 steps=  529 RMS= 0.98094E-03 Markov E=    -398.7759617     t=    26269.8
WARNING - Quench    8466  did not converge
Qu       8466 E=  1459108.0211566200 steps=10000 RMS=  1.5764     Markov E=    -398.7759617     t=    26327.2
Qu       8467 E=     -399.0908093577 steps=  722 RMS= 0.87578E-03 Markov E=    -398.7759617     t=    26330.1
Qu       8468 E=     -397.4789689416 steps=  899 RMS= 0.78134E-03 Markov E=    -399.0908094     t=    26334.1
Qu       8469 E=     -378.8639485268 steps=  936 RMS= 0.83393E-03 Markov E=    -399.0908094     t=    26337.8
Qu       8470 E=   164982.7469195764 steps= 5081 RMS= 0.65062E-03 Markov E=    -399.0908094     t=    26366.2
Qu       8471 E=     -402.6282704814 steps=  676 RMS= 0.86655E-03 Markov E=    -399.0908094     t=    26368.9
Qu       8472 E=   145934.2563834977 steps= 4823 RMS= 0.94243E-03 Markov E=    -402.6282705     t=    26395.4
Qu       8473 E=     -387.7094520544 steps=  624 RMS= 0.87138E-03 Markov E=    -402.6282705     t=    26397.8
Qu       8474 E=     3317.7162826165 steps= 1062 RMS= 0.80254E-03 Markov E=    -402.6282705     t=    26402.5
Qu       8475 E=     -393.6203157940 steps=  736 RMS= 0.98931E-03 Markov E=    -402.6282705     t=    26405.6
Qu       8476 E=     -390.3129816479 steps=  787 RMS= 0.84283E-03 Markov E=    -402.6282705     t=    26408.8
Qu       8477 E=     -402.6282750500 steps=  750 RMS= 0.81689E-03 Markov E=    -402.6282705     t=    26411.9
Qu       8478 E=     2092.5801410893 steps=  847 RMS= 0.79128E-03 Markov E=    -402.6282751     t=    26415.5
Qu       8479 E=     -403.1226702248 steps=  883 RMS= 0.82405E-03 Markov E=    -402.6282751     t=    26419.2
Qu       8480 E=     1659.7511075730 steps=  912 RMS= 0.96740E-03 Markov E=    -403.1226702     t=    26423.3
Qu       8481 E=     -389.7889636849 steps=  711 RMS= 0.76725E-03 Markov E=    -403.1226702     t=    26426.2
Qu       8482 E=     -386.6892496375 steps= 1464 RMS= 0.99013E-03 Markov E=    -403.1226702     t=    26433.3
Qu       8483 E=     -385.7406620022 steps=  961 RMS= 0.93595E-03 Markov E=    -403.1226702     t=    26437.6
WARNING - Quench    8484  did not converge
Qu       8484 E=  1927425.3007887590 steps=10000 RMS=  6.1047     Markov E=    -403.1226702     t=    26493.5
Qu       8485 E=     -390.8586503814 steps=  629 RMS= 0.81600E-03 Markov E=    -403.1226702     t=    26496.0
WARNING - Quench    8486  did not converge
Qu       8486 E=   404306.4735796293 steps=10000 RMS=  7.0924     Markov E=    -403.1226702     t=    26552.1
Qu       8487 E=     -391.1591835512 steps= 1118 RMS= 0.96529E-03 Markov E=    -403.1226702     t=    26557.1
Qu       8488 E=     -395.6269400214 steps=  813 RMS= 0.82110E-03 Markov E=    -403.1226702     t=    26560.4
Qu       8489 E=     -403.1228033372 steps= 1032 RMS= 0.98008E-03 Markov E=    -403.1226702     t=    26565.1
WARNING - Quench    8490  did not converge
Qu       8490 E=  1044783.8309531420 steps=10000 RMS= 0.38280     Markov E=    -403.1228033     t=    26620.3
Qu       8491 E=     -403.1226478835 steps=  655 RMS= 0.89059E-03 Markov E=    -403.1228033     t=    26622.9
Qu       8492 E=     -401.7524915992 steps=  768 RMS= 0.88368E-03 Markov E=    -403.1226479     t=    26626.1
Qu       8493 E=     -381.3875145768 steps=  792 RMS= 0.84253E-03 Markov E=    -403.1226479     t=    26629.5
Qu       8494 E=     -381.6582920705 steps= 1144 RMS= 0.86259E-03 Markov E=    -403.1226479     t=    26634.8
WARNING - Quench    8495  did not converge
Qu       8495 E=  1927415.5754816190 steps=10000 RMS=  2.0067     Markov E=    -403.1226479     t=    26690.2
Qu       8496 E=     -403.1227203447 steps=  453 RMS= 0.84712E-03 Markov E=    -403.1226479     t=    26691.7
Qu       8497 E=     3327.0393884031 steps=  735 RMS= 0.96678E-03 Markov E=    -403.1227203     t=    26694.7
Qu       8498 E=     -396.9538775308 steps=  696 RMS= 0.90994E-03 Markov E=    -403.1227203     t=    26697.5
Qu       8499 E=     -401.5389052602 steps=  900 RMS= 0.97326E-03 Markov E=    -403.1227203     t=    26701.5
Qu       8500 E=     -404.6844727573 steps=  888 RMS= 0.93455E-03 Markov E=    -403.1227203     t=    26705.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       8501 E=     -397.2506882082 steps=  720 RMS= 0.82013E-03 Markov E=    -404.6844728     t=    26708.3
Qu       8502 E=     -391.9606977214 steps=  482 RMS= 0.86568E-03 Markov E=    -404.6844728     t=    26709.9
Qu       8503 E=     -402.7033957542 steps=  740 RMS= 0.83632E-03 Markov E=    -404.6844728     t=    26713.0
Qu       8504 E=     -404.6848971923 steps=  605 RMS= 0.89940E-03 Markov E=    -404.6844728     t=    26715.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8505  did not converge
Qu       8505 E=  1061747.4217090140 steps=  148 RMS=  876.83     Markov E=    -404.6848972     t=    26716.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench    8506  did not converge
Qu       8506 E=  1051486.7608906200 steps=10000 RMS=  10.073     Markov E=    -404.6848972     t=    26771.9
Qu       8507 E=     -393.4570376081 steps= 1167 RMS= 0.88309E-03 Markov E=    -404.6848972     t=    26777.3
Qu       8508 E=     -389.2192614625 steps=  629 RMS= 0.68377E-03 Markov E=    -404.6848972     t=    26779.8
Qu       8509 E=     -380.4072011872 steps=  743 RMS= 0.98592E-03 Markov E=    -404.6848972     t=    26783.0
Qu       8510 E=     -394.2706038608 steps=  699 RMS= 0.85288E-03 Markov E=    -404.6848972     t=    26785.8
Qu       8511 E=     2979.5579472020 steps=  778 RMS= 0.69417E-03 Markov E=    -404.6848972     t=    26789.2
Qu       8512 E=     -405.3164524221 steps=  689 RMS= 0.99700E-03 Markov E=    -404.6848972     t=    26792.0
Qu       8513 E=     -400.4411516306 steps=  941 RMS= 0.80830E-03 Markov E=    -405.3164524     t=    26796.4
Qu       8514 E=     -395.6546706694 steps=  754 RMS= 0.89162E-03 Markov E=    -405.3164524     t=    26799.6
Qu       8515 E=     3273.0644521379 steps=  926 RMS= 0.89463E-03 Markov E=    -405.3164524     t=    26803.8
Qu       8516 E=     2971.3140078624 steps=  701 RMS= 0.81540E-03 Markov E=    -405.3164524     t=    26806.6
Qu       8517 E=     -405.2065443475 steps=  490 RMS= 0.82202E-03 Markov E=    -405.3164524     t=    26808.3
Qu       8518 E=     -395.2467405537 steps=  487 RMS= 0.94947E-03 Markov E=    -405.2065443     t=    26810.0
Qu       8519 E=     -401.5231551566 steps=  616 RMS= 0.94856E-03 Markov E=    -405.2065443     t=    26812.3
Qu       8520 E=     -401.2757851645 steps=  768 RMS= 0.99244E-03 Markov E=    -405.2065443     t=    26815.5
Qu       8521 E=     -392.5075194095 steps=  560 RMS= 0.59844E-03 Markov E=    -405.2065443     t=    26817.6
Qu       8522 E=     -402.2934277060 steps=  580 RMS= 0.74851E-03 Markov E=    -405.2065443     t=    26819.8
Qu       8523 E=     -391.6442572027 steps=  708 RMS= 0.98719E-03 Markov E=    -405.2065443     t=    26822.7
Qu       8524 E=     -405.2065314463 steps=  851 RMS= 0.60620E-03 Markov E=    -405.2065443     t=    26826.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8525  did not converge
Qu       8525 E=   565968.5266635086 steps= 7425 RMS= 0.23516E-02 Markov E=    -405.2065314     t=    26870.2
Qu       8526 E=   430552.9913526174 steps= 7210 RMS= 0.80828E-03 Markov E=    -405.2065314     t=    26910.8
Qu       8527 E=     3312.8854282008 steps=  720 RMS= 0.90207E-03 Markov E=    -405.2065314     t=    26913.8
Qu       8528 E=     -405.3165656693 steps=  793 RMS= 0.87415E-03 Markov E=    -405.2065314     t=    26917.1
Qu       8529 E=     -391.4589190534 steps=  809 RMS= 0.75255E-03 Markov E=    -405.3165657     t=    26920.5
Qu       8530 E=     -405.3165774766 steps=  470 RMS= 0.86906E-03 Markov E=    -405.3165657     t=    26922.0
Qu       8531 E=     -401.2454050665 steps=  635 RMS= 0.89955E-03 Markov E=    -405.3165775     t=    26924.5
Qu       8532 E=     -394.8901182923 steps=  908 RMS= 0.74589E-03 Markov E=    -405.3165775     t=    26928.5
Qu       8533 E=     -404.7507885749 steps=  675 RMS= 0.86173E-03 Markov E=    -405.3165775     t=    26931.1
Qu       8534 E=     -402.1101072903 steps=  696 RMS= 0.61434E-03 Markov E=    -404.7507886     t=    26933.9
Qu       8535 E=     -388.5763875135 steps=  842 RMS= 0.92971E-03 Markov E=    -402.1101073     t=    26937.6
Qu       8536 E=     -397.2989540714 steps=  801 RMS= 0.92131E-03 Markov E=    -402.1101073     t=    26941.0
Qu       8537 E=     -392.1321341673 steps=  501 RMS= 0.98813E-03 Markov E=    -402.1101073     t=    26942.8
Qu       8538 E=     3271.2307381834 steps=  708 RMS= 0.87885E-03 Markov E=    -402.1101073     t=    26945.7
Qu       8539 E=     -402.1099960004 steps=  691 RMS= 0.98807E-03 Markov E=    -402.1101073     t=    26948.6
Qu       8540 E=     -385.3820579174 steps=  747 RMS= 0.88127E-03 Markov E=    -402.1099960     t=    26951.5
Qu       8541 E=     -402.1101122350 steps=  638 RMS= 0.81269E-03 Markov E=    -402.1099960     t=    26954.0
Qu       8542 E=     -402.1100892162 steps=  742 RMS= 0.71538E-03 Markov E=    -402.1101122     t=    26957.1
Qu       8543 E=     -402.1100225532 steps=  579 RMS= 0.93762E-03 Markov E=    -402.1100892     t=    26959.4
Qu       8544 E=     -372.3685203345 steps=  756 RMS= 0.98207E-03 Markov E=    -402.1100226     t=    26962.5
Qu       8545 E=   299187.9359846554 steps= 5624 RMS= 0.85709E-03 Markov E=    -402.1100226     t=    26994.1
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu       8546 E=     -402.1101355194 steps=  699 RMS= 0.77035E-03 Markov E=    -402.1100226     t=    26997.0
Qu       8547 E=     -401.6556322965 steps=  719 RMS= 0.86866E-03 Markov E=    -402.1101355     t=    27000.0
Qu       8548 E=     -398.1258589042 steps=  831 RMS= 0.86004E-03 Markov E=    -401.6556323     t=    27003.7
Qu       8549 E=     -401.6556216255 steps=  744 RMS= 0.84342E-03 Markov E=    -401.6556323     t=    27006.9
Qu       8550 E=     -399.8385586251 steps=  696 RMS= 0.95754E-03 Markov E=    -401.6556216     t=    27009.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       8551 E=     -401.6556133406 steps=  409 RMS= 0.75940E-03 Markov E=    -401.6556216     t=    27011.1
Qu       8552 E=     -393.1900968453 steps=  874 RMS= 0.79177E-03 Markov E=    -401.6556133     t=    27014.9
Qu       8553 E=     -398.0031077752 steps=  641 RMS= 0.90835E-03 Markov E=    -401.6556133     t=    27017.4
Qu       8554 E=     -401.6555949631 steps=  624 RMS= 0.92453E-03 Markov E=    -401.6556133     t=    27019.8
Qu       8555 E=     -396.3323577793 steps=  458 RMS= 0.81319E-03 Markov E=    -401.6555950     t=    27021.3
Qu       8556 E=     -401.6556368788 steps=  688 RMS= 0.94173E-03 Markov E=    -401.6555950     t=    27024.0
Qu       8557 E=     -389.3938665709 steps=  872 RMS= 0.62310E-03 Markov E=    -401.6556369     t=    27027.6
Qu       8558 E=     -401.6556137965 steps=  500 RMS= 0.94620E-03 Markov E=    -401.6556369     t=    27029.3
Qu       8559 E=     -398.8415866914 steps=  492 RMS= 0.99990E-03 Markov E=    -401.6556138     t=    27031.0
Qu       8560 E=     -392.4222746580 steps=  915 RMS= 0.83807E-03 Markov E=    -401.6556138     t=    27034.8
Qu       8561 E=     -401.6556518571 steps=  853 RMS= 0.96212E-03 Markov E=    -401.6556138     t=    27038.5
Qu       8562 E=     -401.6555972109 steps=  719 RMS= 0.99786E-03 Markov E=    -401.6556519     t=    27041.4
Qu       8563 E=     -401.6556202686 steps=  453 RMS= 0.96562E-03 Markov E=    -401.6555972     t=    27042.9
Qu       8564 E=     -394.9614460132 steps=  519 RMS= 0.88767E-03 Markov E=    -401.6556203     t=    27044.7
Qu       8565 E=     -400.9215783230 steps=  688 RMS= 0.89752E-03 Markov E=    -401.6556203     t=    27047.5
WARNING - Quench    8566  did not converge
Qu       8566 E=  2980922.5363660560 steps=10000 RMS=  4.3656     Markov E=    -401.6556203     t=    27105.0
Qu       8567 E=     -404.1154806139 steps=  520 RMS= 0.99688E-03 Markov E=    -401.6556203     t=    27106.9
Qu       8568 E=     -394.2805765432 steps=  675 RMS= 0.88879E-03 Markov E=    -404.1154806     t=    27109.6
Qu       8569 E=     -404.1154716041 steps=  380 RMS= 0.87957E-03 Markov E=    -404.1154806     t=    27110.8
Qu       8570 E=     -392.2179276844 steps=  863 RMS= 0.51375E-03 Markov E=    -404.1154716     t=    27114.4
Qu       8571 E=     2109.4209011497 steps=  681 RMS= 0.90843E-03 Markov E=    -404.1154716     t=    27117.0
Qu       8572 E=     -402.8828016922 steps=  736 RMS= 0.70430E-03 Markov E=    -404.1154716     t=    27120.0
Qu       8573 E=     -404.1154910448 steps=  684 RMS= 0.95159E-03 Markov E=    -402.8828017     t=    27122.8
Qu       8574 E=     -404.3666414287 steps=  666 RMS= 0.79996E-03 Markov E=    -404.1154910     t=    27125.4
Qu       8575 E=     6740.1632037008 steps=  873 RMS= 0.99941E-03 Markov E=    -404.3666414     t=    27129.0
Qu       8576 E=     -399.4674205639 steps=  995 RMS= 0.97661E-03 Markov E=    -404.3666414     t=    27133.5
Qu       8577 E=     -393.8891619500 steps=  641 RMS= 0.98945E-03 Markov E=    -404.3666414     t=    27136.0
Qu       8578 E=     -402.2541373102 steps=  661 RMS= 0.97506E-03 Markov E=    -404.3666414     t=    27138.5
Qu       8579 E=     -404.3666408213 steps=  459 RMS= 0.98864E-03 Markov E=    -404.3666414     t=    27140.1
Qu       8580 E=     -404.3661477190 steps=  503 RMS= 0.79788E-03 Markov E=    -404.3666408     t=    27142.5
Qu       8581 E=     -404.3661980626 steps=  679 RMS= 0.77375E-03 Markov E=    -404.3661477     t=    27145.1
Qu       8582 E=     3279.7715544832 steps=  843 RMS= 0.88671E-03 Markov E=    -404.3661981     t=    27148.8
Qu       8583 E=     -396.2596906494 steps=  954 RMS= 0.91037E-03 Markov E=    -404.3661981     t=    27152.9
Qu       8584 E=     -404.5225245611 steps=  991 RMS= 0.80781E-03 Markov E=    -404.3661981     t=    27157.3
Qu       8585 E=     -404.5224982233 steps=  517 RMS= 0.98657E-03 Markov E=    -404.5225246     t=    27159.2
Qu       8586 E=     2967.7981537041 steps=  559 RMS= 0.94328E-03 Markov E=    -404.5224982     t=    27161.2
Qu       8587 E=     -404.3666203646 steps=  649 RMS= 0.94588E-03 Markov E=    -404.5224982     t=    27163.7
Qu       8588 E=     -401.3686405025 steps=  512 RMS= 0.87162E-03 Markov E=    -404.3666204     t=    27165.5
Qu       8589 E=     -404.0763892824 steps=  968 RMS= 0.86692E-03 Markov E=    -404.3666204     t=    27169.7
Qu       8590 E=     -402.8748893735 steps=  755 RMS= 0.84174E-03 Markov E=    -404.0763893     t=    27172.8
Qu       8591 E=     -404.0765271169 steps=  764 RMS= 0.97344E-03 Markov E=    -404.0763893     t=    27175.9
Qu       8592 E=     -403.4950431329 steps=  608 RMS= 0.93497E-03 Markov E=    -404.0765271     t=    27178.2
Qu       8593 E=     -390.3505719991 steps=  965 RMS= 0.81612E-03 Markov E=    -403.4950431     t=    27182.4
Qu       8594 E=     -390.6663825897 steps=  902 RMS= 0.85568E-03 Markov E=    -403.4950431     t=    27186.2
Qu       8595 E=     -387.6346720997 steps=  505 RMS= 0.96470E-03 Markov E=    -403.4950431     t=    27187.9
Qu       8596 E=     -398.9115815323 steps=  814 RMS= 0.95019E-03 Markov E=    -403.4950431     t=    27191.2
Qu       8597 E=     -388.3331892212 steps= 1046 RMS= 0.94946E-03 Markov E=    -403.4950431     t=    27195.8
Qu       8598 E=     -401.4394604476 steps=  715 RMS= 0.98298E-03 Markov E=    -403.4950431     t=    27198.6
Qu       8599 E=     -393.7047913230 steps=  744 RMS= 0.86255E-03 Markov E=    -403.4950431     t=    27201.6
Qu       8600 E=     -403.4950328948 steps=  460 RMS= 0.99212E-03 Markov E=    -403.4950431     t=    27203.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       8601 E=     -401.4395482692 steps=  718 RMS= 0.95290E-03 Markov E=    -403.4950329     t=    27206.5
Qu       8602 E=     -397.9859269590 steps=  918 RMS= 0.59101E-03 Markov E=    -403.4950329     t=    27210.4
Qu       8603 E=     -402.1383416149 steps=  838 RMS= 0.88177E-03 Markov E=    -403.4950329     t=    27214.0
Qu       8604 E=     -380.1319451287 steps=  764 RMS= 0.63830E-03 Markov E=    -402.1383416     t=    27217.0
Qu       8605 E=     -402.0608881314 steps=  663 RMS= 0.92146E-03 Markov E=    -402.1383416     t=    27219.6
Qu       8606 E=     -402.0609028741 steps=  655 RMS= 0.98750E-03 Markov E=    -402.0608881     t=    27222.1
Qu       8607 E=     -402.8640227132 steps=  896 RMS= 0.64299E-03 Markov E=    -402.0609029     t=    27225.9
Qu       8608 E=     -402.7071010942 steps=  705 RMS= 0.66396E-03 Markov E=    -402.8640227     t=    27228.7
Qu       8609 E=     -404.3666577067 steps=  470 RMS= 0.90876E-03 Markov E=    -402.7071011     t=    27230.3
Qu       8610 E=     -402.1384674551 steps=  796 RMS= 0.96090E-03 Markov E=    -404.3666577     t=    27233.6
Qu       8611 E=     2093.5794453774 steps=  596 RMS= 0.58784E-03 Markov E=    -404.3666577     t=    27235.9
Qu       8612 E=     -404.3666539266 steps=  435 RMS= 0.99516E-03 Markov E=    -404.3666577     t=    27237.2
Qu       8613 E=     -382.0251425295 steps=  732 RMS= 0.87151E-03 Markov E=    -404.3666539     t=    27240.1
Qu       8614 E=     -404.1154947769 steps=  493 RMS= 0.91848E-03 Markov E=    -404.3666539     t=    27241.8
Qu       8615 E=     -401.6556516374 steps=  716 RMS= 0.60044E-03 Markov E=    -404.1154948     t=    27244.6
Qu       8616 E=     -401.6556450700 steps=  686 RMS= 0.67348E-03 Markov E=    -404.1154948     t=    27247.3
Qu       8617 E=   145930.8481774554 steps= 4113 RMS= 0.87206E-03 Markov E=    -404.1154948     t=    27269.2
Qu       8618 E=     -392.0451594368 steps= 1268 RMS= 0.79297E-03 Markov E=    -404.1154948     t=    27275.2
WARNING - Quench    8619  did not converge
Qu       8619 E=  1173852.4671653500 steps=10000 RMS= 0.12528     Markov E=    -404.1154948     t=    27328.0
Qu       8620 E=     -398.0030759915 steps=  683 RMS= 0.66828E-03 Markov E=    -404.1154948     t=    27330.6
Qu       8621 E=     -402.8827941660 steps=  467 RMS= 0.82744E-03 Markov E=    -404.1154948     t=    27332.2
Qu       8622 E=     -401.6556237598 steps=  694 RMS= 0.91820E-03 Markov E=    -404.1154948     t=    27334.9
Qu       8623 E=     -397.5002153791 steps=  486 RMS= 0.99786E-03 Markov E=    -404.1154948     t=    27336.5
Qu       8624 E=     -393.0513880146 steps=  839 RMS= 0.97149E-03 Markov E=    -404.1154948     t=    27340.1
Qu       8625 E=     -402.3093252446 steps=  626 RMS= 0.99809E-03 Markov E=    -404.1154948     t=    27342.5
Qu       8626 E=     -397.2248026284 steps=  746 RMS= 0.95241E-03 Markov E=    -402.3093252     t=    27345.4
Qu       8627 E=     -398.8550814235 steps=  871 RMS= 0.82002E-03 Markov E=    -402.3093252     t=    27349.1
Qu       8628 E=     -402.0930996417 steps=  794 RMS= 0.82985E-03 Markov E=    -402.3093252     t=    27352.4
Qu       8629 E=     -401.9600569416 steps=  471 RMS= 0.43859E-03 Markov E=    -402.0930996     t=    27354.0
Qu       8630 E=     -397.9733248014 steps=  620 RMS= 0.98317E-03 Markov E=    -402.0930996     t=    27356.4
Qu       8631 E=     -402.0930869846 steps=  698 RMS= 0.64354E-03 Markov E=    -397.9733248     t=    27359.1
Qu       8632 E=     3277.4281386533 steps=  973 RMS= 0.95473E-03 Markov E=    -402.0930870     t=    27363.4
Qu       8633 E=     -396.0364595473 steps=  786 RMS= 0.66480E-03 Markov E=    -402.0930870     t=    27366.7
Qu       8634 E=     -394.6580480564 steps=  731 RMS= 0.96503E-03 Markov E=    -402.0930870     t=    27369.6
Qu       8635 E=     -402.0930804591 steps=  645 RMS= 0.97093E-03 Markov E=    -402.0930870     t=    27372.1
Qu       8636 E=     -379.8966419614 steps=  754 RMS= 0.91159E-03 Markov E=    -402.0930805     t=    27374.8
Qu       8637 E=     1673.7175106939 steps= 1017 RMS= 0.82997E-03 Markov E=    -402.0930805     t=    27379.2
Qu       8638 E=     -398.3560744501 steps=  707 RMS= 0.87036E-03 Markov E=    -402.0930805     t=    27381.9
Qu       8639 E=     -395.7048460124 steps=  937 RMS= 0.71833E-03 Markov E=    -402.0930805     t=    27385.9
Qu       8640 E=     -402.0930949527 steps=  472 RMS= 0.90002E-03 Markov E=    -402.0930805     t=    27387.5
WARNING - Quench    8641  did not converge
Qu       8641 E=  1005816.0009919230 steps=10000 RMS=  1.6103     Markov E=    -402.0930950     t=    27442.8
Qu       8642 E=     -389.2707765218 steps=  566 RMS= 0.74306E-03 Markov E=    -402.0930950     t=    27444.8
Qu       8643 E=     -404.5225121153 steps=  771 RMS= 0.90289E-03 Markov E=    -402.0930950     t=    27447.9
Qu       8644 E=     -402.1385054633 steps=  714 RMS= 0.76029E-03 Markov E=    -404.5225121     t=    27450.8
Qu       8645 E=     -399.2692426441 steps=  743 RMS= 0.94046E-03 Markov E=    -404.5225121     t=    27453.8
Qu       8646 E=     -404.5225219102 steps=  491 RMS= 0.72399E-03 Markov E=    -404.5225121     t=    27455.4
Qu       8647 E=     -404.5225011143 steps=  444 RMS= 0.69153E-03 Markov E=    -404.5225219     t=    27456.9
Qu       8648 E=     -389.8098432700 steps=  872 RMS= 0.95822E-03 Markov E=    -404.5225011     t=    27460.5
Qu       8649 E=     -398.2577059269 steps=  867 RMS= 0.82138E-03 Markov E=    -404.5225011     t=    27464.2
Qu       8650 E=     -397.8605328764 steps=  676 RMS= 0.69686E-03 Markov E=    -404.5225011     t=    27466.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       8651 E=   148392.7669514280 steps= 4271 RMS= 0.97572E-03 Markov E=    -404.5225011     t=    27489.3
Qu       8652 E=     -392.2538739548 steps= 1015 RMS= 0.98428E-03 Markov E=    -404.5225011     t=    27493.7
Qu       8653 E=     -404.5225149999 steps=  608 RMS= 0.97611E-03 Markov E=    -404.5225011     t=    27496.0
Qu       8654 E=     -394.6920944252 steps=  548 RMS= 0.96297E-03 Markov E=    -404.5225150     t=    27498.0
Qu       8655 E=     2784.3023560407 steps=  692 RMS= 0.78736E-03 Markov E=    -404.5225150     t=    27500.8
Qu       8656 E=   560846.7897906505 steps= 9214 RMS= 0.81230E-03 Markov E=    -404.5225150     t=    27551.7
Qu       8657 E=     -402.1384220082 steps=  705 RMS= 0.87620E-03 Markov E=    -404.5225150     t=    27554.5
Qu       8658 E=     -403.2146836631 steps=  866 RMS= 0.69529E-03 Markov E=    -402.1384220     t=    27558.2
Qu       8659 E=     -402.1384804734 steps=  775 RMS= 0.63074E-03 Markov E=    -403.2146837     t=    27561.3
Qu       8660 E=     -395.5761946009 steps=  626 RMS= 0.99559E-03 Markov E=    -402.1384805     t=    27563.6
Qu       8661 E=     2094.3026684279 steps=  967 RMS= 0.99437E-03 Markov E=    -402.1384805     t=    27567.7
Qu       8662 E=     3312.2760440465 steps=  898 RMS= 0.89047E-03 Markov E=    -402.1384805     t=    27571.4
Qu       8663 E=     -402.1384895004 steps=  509 RMS= 0.98639E-03 Markov E=    -402.1384805     t=    27573.2
Qu       8664 E=     -395.5844861145 steps=  759 RMS= 0.74864E-03 Markov E=    -402.1384895     t=    27576.2
Qu       8665 E=     -396.9585316487 steps=  516 RMS= 0.82305E-03 Markov E=    -402.1384895     t=    27577.9
Qu       8666 E=     2072.8901789649 steps=  740 RMS= 0.82160E-03 Markov E=    -402.1384895     t=    27580.8
Qu       8667 E=     -394.2887150337 steps=  909 RMS= 0.83555E-03 Markov E=    -402.1384895     t=    27584.7
Qu       8668 E=     -402.1385168254 steps=  797 RMS= 0.77243E-03 Markov E=    -402.1384895     t=    27588.0
Qu       8669 E=     -402.5926888051 steps=  405 RMS= 0.76781E-03 Markov E=    -402.1385168     t=    27589.2
Qu       8670 E=     -385.9063711689 steps=  752 RMS= 0.66474E-03 Markov E=    -402.5926888     t=    27592.2
Qu       8671 E=     -389.4184181620 steps=  837 RMS= 0.77148E-03 Markov E=    -402.5926888     t=    27595.7
Qu       8672 E=     -402.5926981802 steps=  593 RMS= 0.62523E-03 Markov E=    -402.5926888     t=    27597.9
Qu       8673 E=     -390.8663587690 steps=  724 RMS= 0.63166E-03 Markov E=    -402.5926982     t=    27600.8
Qu       8674 E=     -394.0367393269 steps=  464 RMS= 0.96644E-03 Markov E=    -402.5926982     t=    27602.3
Qu       8675 E=     -399.4674886428 steps=  762 RMS= 0.71627E-03 Markov E=    -402.5926982     t=    27605.3
Qu       8676 E=     -391.3860111520 steps=  537 RMS= 0.95587E-03 Markov E=    -402.5926982     t=    27607.2
Qu       8677 E=     -389.9400889020 steps=  693 RMS= 0.78876E-03 Markov E=    -402.5926982     t=    27609.9
Qu       8678 E=     -402.5926771806 steps=  423 RMS= 0.91570E-03 Markov E=    -402.5926982     t=    27611.1
Qu       8679 E=     -398.3437470879 steps=  590 RMS= 0.94940E-03 Markov E=    -402.5926772     t=    27613.3
Qu       8680 E=     -402.9709158399 steps= 1052 RMS= 0.97072E-03 Markov E=    -402.5926772     t=    27617.9
Qu       8681 E=     -384.0121367024 steps=  731 RMS= 0.93993E-03 Markov E=    -402.9709158     t=    27620.8
Qu       8682 E=     -402.9709114032 steps=  590 RMS= 0.92107E-03 Markov E=    -402.9709158     t=    27623.0
Qu       8683 E=     -398.7370838942 steps=  705 RMS= 0.98144E-03 Markov E=    -402.9709114     t=    27625.8
Qu       8684 E=     -403.3540918724 steps=  685 RMS= 0.71367E-03 Markov E=    -402.9709114     t=    27628.5
Qu       8685 E=     -403.3541021037 steps=  456 RMS= 0.85775E-03 Markov E=    -403.3540919     t=    27630.2
Qu       8686 E=     -392.4084816034 steps=  550 RMS= 0.82837E-03 Markov E=    -403.3541021     t=    27632.0
Qu       8687 E=     -402.0502599434 steps=  606 RMS= 0.84209E-03 Markov E=    -403.3541021     t=    27634.2
Qu       8688 E=     -386.6742091072 steps=  592 RMS= 0.75656E-03 Markov E=    -402.0502599     t=    27636.4
Qu       8689 E=     -397.2066250260 steps= 1050 RMS= 0.99848E-03 Markov E=    -402.0502599     t=    27641.0
Qu       8690 E=     -377.6470036989 steps=  827 RMS= 0.95767E-03 Markov E=    -402.0502599     t=    27644.2
Qu       8691 E=     -402.0502507064 steps=  666 RMS= 0.97287E-03 Markov E=    -402.0502599     t=    27646.8
Qu       8692 E=     -402.0502453875 steps=  503 RMS= 0.96102E-03 Markov E=    -402.0502507     t=    27648.5
Qu       8693 E=     -394.8533840051 steps=  657 RMS= 0.91847E-03 Markov E=    -402.0502454     t=    27651.0
Qu       8694 E=     -398.0479776021 steps=  561 RMS= 0.88137E-03 Markov E=    -402.0502454     t=    27653.0
Qu       8695 E=     -397.8280963087 steps=  828 RMS= 0.79840E-03 Markov E=    -402.0502454     t=    27656.4
Qu       8696 E=     -402.0502365355 steps=  636 RMS= 0.99873E-03 Markov E=    -402.0502454     t=    27658.8
Qu       8697 E=     -393.6894805920 steps=  619 RMS= 0.97947E-03 Markov E=    -402.0502365     t=    27661.1
Qu       8698 E=     -397.6161896479 steps=  615 RMS= 0.95214E-03 Markov E=    -402.0502365     t=    27663.4
Qu       8699 E=     -395.0547299921 steps=  698 RMS= 0.64141E-03 Markov E=    -402.0502365     t=    27666.1
Qu       8700 E=     -398.7457244388 steps=  643 RMS= 0.81391E-03 Markov E=    -402.0502365     t=    27668.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       8701 E=     -398.0480024298 steps=  982 RMS= 0.92683E-03 Markov E=    -402.0502365     t=    27672.8
Qu       8702 E=     -392.4205446065 steps=  810 RMS= 0.55780E-03 Markov E=    -402.0502365     t=    27676.1
Qu       8703 E=     -402.0502600056 steps=  741 RMS= 0.96164E-03 Markov E=    -402.0502365     t=    27679.0
Qu       8704 E=     -378.7070889229 steps= 1336 RMS= 0.88648E-03 Markov E=    -402.0502600     t=    27684.9
Qu       8705 E=     -396.0218634244 steps=  645 RMS= 0.94013E-03 Markov E=    -402.0502600     t=    27687.3
Qu       8706 E=     -400.1184176893 steps=  498 RMS= 0.92519E-03 Markov E=    -402.0502600     t=    27689.0
Qu       8707 E=     -400.1184110941 steps=  518 RMS= 0.98692E-03 Markov E=    -400.1184177     t=    27690.8
Qu       8708 E=     -400.3024802595 steps=  643 RMS= 0.93447E-03 Markov E=    -400.1184111     t=    27693.3
Qu       8709 E=     -391.6820251018 steps=  740 RMS= 0.99749E-03 Markov E=    -400.3024803     t=    27696.2
WARNING - Quench    8710  did not converge
Qu       8710 E=   404328.1941247303 steps=10000 RMS=  1.2495     Markov E=    -400.3024803     t=    27749.3
Qu       8711 E=     -401.7060634171 steps=  809 RMS= 0.68473E-03 Markov E=    -400.3024803     t=    27752.7
Qu       8712 E=     -394.2585827382 steps=  628 RMS= 0.92666E-03 Markov E=    -401.7060634     t=    27755.1
Qu       8713 E=     -400.7052166353 steps=  839 RMS= 0.84473E-03 Markov E=    -401.7060634     t=    27758.6
Qu       8714 E=     3273.8779115582 steps=  762 RMS= 0.89395E-03 Markov E=    -401.7060634     t=    27761.6
Qu       8715 E=     -396.7390351517 steps=  439 RMS= 0.85261E-03 Markov E=    -401.7060634     t=    27763.0
Qu       8716 E=     -387.1018226917 steps=  934 RMS= 0.77380E-03 Markov E=    -401.7060634     t=    27766.9
Qu       8717 E=     -400.5301887042 steps=  674 RMS= 0.89946E-03 Markov E=    -401.7060634     t=    27769.6
Qu       8718 E=     -396.2784801879 steps=  737 RMS= 0.89505E-03 Markov E=    -401.7060634     t=    27772.5
Qu       8719 E=     -391.7133093249 steps=  734 RMS= 0.66799E-03 Markov E=    -401.7060634     t=    27775.3
Qu       8720 E=     -385.1744630941 steps=  730 RMS= 0.70063E-03 Markov E=    -401.7060634     t=    27778.0
Qu       8721 E=     -386.2534028252 steps=  790 RMS= 0.87056E-03 Markov E=    -401.7060634     t=    27781.2
Qu       8722 E=     -400.7052615703 steps=  779 RMS= 0.77770E-03 Markov E=    -401.7060634     t=    27784.4
Qu       8723 E=     -402.5366592838 steps=  561 RMS= 0.99521E-03 Markov E=    -401.7060634     t=    27786.4
Qu       8724 E=     -394.1335072833 steps=  945 RMS= 0.92258E-03 Markov E=    -402.5366593     t=    27790.4
Qu       8725 E=     -397.9037688779 steps=  637 RMS= 0.87533E-03 Markov E=    -402.5366593     t=    27792.9
Qu       8726 E=     -385.4852122556 steps=  769 RMS= 0.61271E-03 Markov E=    -402.5366593     t=    27796.1
Qu       8727 E=     -396.5675338434 steps=  751 RMS= 0.82719E-03 Markov E=    -402.5366593     t=    27799.1
Qu       8728 E=     -400.7052894981 steps=  618 RMS= 0.88772E-03 Markov E=    -402.5366593     t=    27801.4
Qu       8729 E=     -389.7181033828 steps=  688 RMS= 0.98517E-03 Markov E=    -402.5366593     t=    27804.0
WARNING - Quench    8730  did not converge
Qu       8730 E=   977142.0083786499 steps=10000 RMS=  1.6456     Markov E=    -402.5366593     t=    27857.7
Qu       8731 E=     -382.9421440230 steps= 1142 RMS= 0.93884E-03 Markov E=    -402.5366593     t=    27862.7
Qu       8732 E=     -397.9476989809 steps=  649 RMS= 0.85903E-03 Markov E=    -402.5366593     t=    27865.2
Qu       8733 E=     -400.7052180334 steps=  759 RMS= 0.75565E-03 Markov E=    -402.5366593     t=    27868.2
Qu       8734 E=     -400.7052652238 steps=  593 RMS= 0.56936E-03 Markov E=    -400.7052180     t=    27870.4
Qu       8735 E=     -388.9238300985 steps=  567 RMS= 0.82423E-03 Markov E=    -400.7052652     t=    27872.4
WARNING - Quench    8736  did not converge
Qu       8736 E=  1455815.5832383970 steps=10000 RMS= 0.25978     Markov E=    -400.7052652     t=    27925.3
Qu       8737 E=     -400.7052715872 steps=  703 RMS= 0.92377E-03 Markov E=    -400.7052652     t=    27928.0
Qu       8738 E=     -391.5154959826 steps=  645 RMS= 0.84477E-03 Markov E=    -400.7052716     t=    27930.4
Qu       8739 E=     -397.9815503243 steps=  674 RMS= 0.82866E-03 Markov E=    -400.7052716     t=    27933.0
Qu       8740 E=     -399.5278328929 steps=  944 RMS= 0.82903E-03 Markov E=    -400.7052716     t=    27937.0
Qu       8741 E=     -395.6753671108 steps=  795 RMS= 0.66974E-03 Markov E=    -399.5278329     t=    27940.3
Qu       8742 E=     -393.9371147521 steps=  537 RMS= 0.97106E-03 Markov E=    -399.5278329     t=    27942.1
Qu       8743 E=     -399.5278815612 steps=  366 RMS= 0.86034E-03 Markov E=    -399.5278329     t=    27943.2
Qu       8744 E=     -392.7706640346 steps=  691 RMS= 0.83881E-03 Markov E=    -399.5278816     t=    27945.8
Qu       8745 E=     -378.4832930846 steps= 1003 RMS= 0.88654E-03 Markov E=    -399.5278816     t=    27949.8
Qu       8746 E=     -396.5368063573 steps=  577 RMS= 0.82367E-03 Markov E=    -399.5278816     t=    27951.9
Qu       8747 E=     -398.3191129001 steps=  743 RMS= 0.85633E-03 Markov E=    -396.5368064     t=    27954.8
Qu       8748 E=     -396.5367389380 steps=  744 RMS= 0.83000E-03 Markov E=    -398.3191129     t=    27957.8
Qu       8749 E=     -398.9830517275 steps=  890 RMS= 0.88690E-03 Markov E=    -396.5367389     t=    27961.6
WARNING - Quench    8750  did not converge
Qu       8750 E=   969668.7273329907 steps=10000 RMS= 0.37700     Markov E=    -398.9830517     t=    28014.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8751  did not converge
Qu       8751 E=   706234.1845722483 steps= 8464 RMS= 0.21540E-02 Markov E=    -398.9830517     t=    28060.3
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu       8752 E=     -392.4350509987 steps=  701 RMS= 0.70655E-03 Markov E=    -398.9830517     t=    28063.1
Qu       8753 E=     -397.9497083751 steps=  841 RMS= 0.81118E-03 Markov E=    -398.9830517     t=    28066.6
Qu       8754 E=     -397.9495787174 steps=  517 RMS= 0.73609E-03 Markov E=    -397.9497084     t=    28068.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8755  did not converge
Qu       8755 E=   605800.1026518805 steps= 9108 RMS= 0.75010E-02 Markov E=    -397.9495787     t=    28117.8
Qu       8756 E=     -384.3869651787 steps=  684 RMS= 0.86120E-03 Markov E=    -397.9495787     t=    28120.5
Qu       8757 E=     -383.2528639862 steps=  724 RMS= 0.79371E-03 Markov E=    -397.9495787     t=    28123.4
Qu       8758 E=     -399.6977186635 steps=  549 RMS= 0.83203E-03 Markov E=    -397.9495787     t=    28125.4
Qu       8759 E=     3317.3769912416 steps= 1210 RMS= 0.79870E-03 Markov E=    -399.6977187     t=    28130.9
Qu       8760 E=     -399.6976513547 steps=  811 RMS= 0.99033E-03 Markov E=    -399.6977187     t=    28134.2
Qu       8761 E=     -400.9451954862 steps=  796 RMS= 0.90687E-03 Markov E=    -399.6976514     t=    28137.5
Qu       8762 E=     -387.1914321922 steps=  778 RMS= 0.80452E-03 Markov E=    -400.9451955     t=    28140.5
Qu       8763 E=     -400.9452099619 steps=  619 RMS= 0.91099E-03 Markov E=    -400.9451955     t=    28142.9
Qu       8764 E=     -382.5614732243 steps=  921 RMS= 0.87214E-03 Markov E=    -400.9452100     t=    28146.5
WARNING - Quench    8765  did not converge
Qu       8765 E=  1799162.7886876870 steps=10000 RMS= 0.18957     Markov E=    -400.9452100     t=    28200.2
Qu       8766 E=     -399.0005836014 steps=  799 RMS= 0.97477E-03 Markov E=    -400.9452100     t=    28203.5
Qu       8767 E=     -381.3417489246 steps=  668 RMS= 0.91172E-03 Markov E=    -400.9452100     t=    28206.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8768  did not converge
Qu       8768 E=   600905.7201170459 steps= 8440 RMS= 0.57660E-01 Markov E=    -400.9452100     t=    28252.7
Qu       8769 E=     -400.9452063377 steps=  484 RMS= 0.89708E-03 Markov E=    -400.9452100     t=    28254.3
Qu       8770 E=     -397.7709053459 steps=  937 RMS= 0.90303E-03 Markov E=    -400.9452063     t=    28258.2
Qu       8771 E=     -399.6976623319 steps=  760 RMS= 0.90353E-03 Markov E=    -400.9452063     t=    28261.2
Qu       8772 E=     -398.2348730535 steps=  802 RMS= 0.76227E-03 Markov E=    -399.6976623     t=    28264.5
Qu       8773 E=     -388.0840918512 steps=  993 RMS= 0.67946E-03 Markov E=    -398.2348731     t=    28268.7
Qu       8774 E=     -383.2262337779 steps= 1027 RMS= 0.84915E-03 Markov E=    -398.2348731     t=    28273.1
Qu       8775 E=     -393.1448957300 steps=  728 RMS= 0.91101E-03 Markov E=    -398.2348731     t=    28276.0
Qu       8776 E=     -396.7356749901 steps=  582 RMS= 0.77630E-03 Markov E=    -398.2348731     t=    28278.1
Qu       8777 E=     -399.8755112055 steps=  600 RMS= 0.91112E-03 Markov E=    -398.2348731     t=    28280.4
Qu       8778 E=     -400.2631146551 steps=  864 RMS= 0.84273E-03 Markov E=    -399.8755112     t=    28284.0
Qu       8779 E=     -390.5505052494 steps=  861 RMS= 0.77025E-03 Markov E=    -400.2631147     t=    28287.6
Qu       8780 E=     2108.4982497671 steps=  790 RMS= 0.58662E-03 Markov E=    -400.2631147     t=    28290.7
Qu       8781 E=     -396.0280920132 steps=  447 RMS= 0.80643E-03 Markov E=    -400.2631147     t=    28292.1
Qu       8782 E=     -400.3423941539 steps=  756 RMS= 0.83633E-03 Markov E=    -400.2631147     t=    28295.2
Qu       8783 E=     -396.3623363595 steps=  673 RMS= 0.95660E-03 Markov E=    -400.3423942     t=    28297.8
Qu       8784 E=     -392.0523068861 steps=  753 RMS= 0.64827E-03 Markov E=    -400.3423942     t=    28300.8
Qu       8785 E=     2108.3137031395 steps=  605 RMS= 0.96168E-03 Markov E=    -400.3423942     t=    28303.0
Qu       8786 E=     -400.3423837928 steps=  448 RMS= 0.96802E-03 Markov E=    -400.3423942     t=    28304.4
Qu       8787 E=     -387.5887743096 steps=  759 RMS= 0.90013E-03 Markov E=    -400.3423838     t=    28307.5
Qu       8788 E=     -384.8633229910 steps=  969 RMS= 0.85328E-03 Markov E=    -400.3423838     t=    28311.7
Qu       8789 E=     -399.5488457210 steps=  741 RMS= 0.89158E-03 Markov E=    -400.3423838     t=    28314.6
Qu       8790 E=     -399.5489120873 steps=  512 RMS= 0.85951E-03 Markov E=    -399.5488457     t=    28316.2
Qu       8791 E=     -398.9588933176 steps=  951 RMS= 0.91817E-03 Markov E=    -399.5489121     t=    28319.7
Qu       8792 E=     3312.1220755062 steps=  802 RMS= 0.93811E-03 Markov E=    -398.9588933     t=    28322.5
Qu       8793 E=     -380.4675527495 steps=  825 RMS= 0.75272E-03 Markov E=    -398.9588933     t=    28325.2
Qu       8794 E=     -398.9588555535 steps=  457 RMS= 0.93919E-03 Markov E=    -398.9588933     t=    28326.6
Qu       8795 E=     -389.5041986089 steps=  497 RMS= 0.86843E-03 Markov E=    -398.9588556     t=    28328.0
Qu       8796 E=     -394.7150722853 steps=  775 RMS= 0.78780E-03 Markov E=    -398.9588556     t=    28330.8
Qu       8797 E=     -386.3693806378 steps=  746 RMS= 0.90696E-03 Markov E=    -398.9588556     t=    28333.3
Qu       8798 E=     -394.8260379522 steps=  673 RMS= 0.86991E-03 Markov E=    -398.9588556     t=    28335.6
Qu       8799 E=     -384.8950253750 steps=  750 RMS= 0.83149E-03 Markov E=    -398.9588556     t=    28338.2
Qu       8800 E=     -398.9588110295 steps=  475 RMS= 0.88191E-03 Markov E=    -398.9588556     t=    28339.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       8801 E=     -394.1656798602 steps=  939 RMS= 0.91044E-03 Markov E=    -398.9588110     t=    28342.9
Qu       8802 E=     -373.0732145732 steps=  722 RMS= 0.69328E-03 Markov E=    -398.9588110     t=    28345.3
Qu       8803 E=     -398.5871832985 steps=  567 RMS= 0.97800E-03 Markov E=    -398.9588110     t=    28347.1
Qu       8804 E=     -390.9455325113 steps=  662 RMS= 0.90680E-03 Markov E=    -398.5871833     t=    28349.3
Qu       8805 E=     -395.3703809702 steps=  883 RMS= 0.71123E-03 Markov E=    -398.5871833     t=    28352.4
Qu       8806 E=     -399.0703446135 steps=  665 RMS= 0.81403E-03 Markov E=    -398.5871833     t=    28354.6
Qu       8807 E=     -398.2751166606 steps=  479 RMS= 0.81547E-03 Markov E=    -399.0703446     t=    28356.0
Qu       8808 E=     3313.8854431504 steps=  801 RMS= 0.97406E-03 Markov E=    -398.2751167     t=    28358.8
Qu       8809 E=     -398.6120900741 steps=  925 RMS= 0.92028E-03 Markov E=    -398.2751167     t=    28362.1
Qu       8810 E=     -376.7188669016 steps=  901 RMS= 0.80966E-03 Markov E=    -398.6120901     t=    28364.9
Qu       8811 E=     -398.6824965863 steps=  723 RMS= 0.72820E-03 Markov E=    -398.6120901     t=    28367.4
Qu       8812 E=     -388.1124772416 steps=  721 RMS= 0.90819E-03 Markov E=    -398.6824966     t=    28369.7
Qu       8813 E=     -398.2894887199 steps=  444 RMS= 0.95949E-03 Markov E=    -398.6824966     t=    28371.0
Qu       8814 E=     3313.2725457972 steps=  957 RMS= 0.83001E-03 Markov E=    -398.6824966     t=    28374.5
Qu       8815 E=     -398.6824934672 steps=  736 RMS= 0.72776E-03 Markov E=    -398.6824966     t=    28377.0
Qu       8816 E=     -380.1851130282 steps= 1115 RMS= 0.89808E-03 Markov E=    -398.6824935     t=    28381.0
Qu       8817 E=     3330.9819053492 steps=  958 RMS= 0.78579E-03 Markov E=    -398.6824935     t=    28384.4
Qu       8818 E=     -387.3597195377 steps= 1388 RMS= 0.99517E-03 Markov E=    -398.6824935     t=    28389.3
Qu       8819 E=     -391.4768077874 steps= 1210 RMS= 0.92580E-03 Markov E=    -398.6824935     t=    28393.5
Qu       8820 E=     -395.3870711702 steps=  646 RMS= 0.83654E-03 Markov E=    -398.6824935     t=    28395.6
Qu       8821 E=     -399.3348506006 steps=  432 RMS= 0.80581E-03 Markov E=    -398.6824935     t=    28396.8
Qu       8822 E=     -399.4152576764 steps=  509 RMS= 0.88438E-03 Markov E=    -399.3348506     t=    28398.3
Qu       8823 E=     -399.5487845044 steps=  520 RMS= 0.96036E-03 Markov E=    -399.4152577     t=    28399.9
Qu       8824 E=     -399.3209740630 steps=  696 RMS= 0.68788E-03 Markov E=    -399.5487845     t=    28402.2
Qu       8825 E=     -389.0780514854 steps=  641 RMS= 0.97774E-03 Markov E=    -399.3209741     t=    28404.2
Qu       8826 E=     -377.8890973992 steps=  819 RMS= 0.80500E-03 Markov E=    -399.3209741     t=    28407.0
WARNING - Quench    8827  did not converge
Qu       8827 E=   605362.5615923398 steps=10000 RMS=  1.3905     Markov E=    -399.3209741     t=    28450.9
Qu       8828 E=     -384.0981986040 steps=  861 RMS= 0.87027E-03 Markov E=    -399.3209741     t=    28454.0
Qu       8829 E=     2967.4889184881 steps= 1087 RMS= 0.85570E-03 Markov E=    -399.3209741     t=    28458.1
Qu       8830 E=     -377.8157273626 steps=  770 RMS= 0.92390E-03 Markov E=    -399.3209741     t=    28460.7
Qu       8831 E=     -399.3210719421 steps=  639 RMS= 0.98164E-03 Markov E=    -399.3209741     t=    28462.8
Qu       8832 E=     -377.7083878336 steps=  669 RMS= 0.95640E-03 Markov E=    -399.3210719     t=    28465.0
Qu       8833 E=     -394.4765091812 steps=  482 RMS= 0.99793E-03 Markov E=    -399.3210719     t=    28466.4
Qu       8834 E=     -399.5479628970 steps=  539 RMS= 0.97215E-03 Markov E=    -399.3210719     t=    28468.1
Qu       8835 E=     -389.0009525153 steps=  915 RMS= 0.40386E-03 Markov E=    -399.5479629     t=    28471.2
Qu       8836 E=     -391.8413774421 steps=  958 RMS= 0.92444E-03 Markov E=    -399.5479629     t=    28474.6
Qu       8837 E=     -386.4881172214 steps=  819 RMS= 0.97155E-03 Markov E=    -399.5479629     t=    28477.4
Qu       8838 E=     -385.2425312670 steps=  632 RMS= 0.74524E-03 Markov E=    -399.5479629     t=    28479.5
Qu       8839 E=     -389.1773739585 steps=  613 RMS= 0.90633E-03 Markov E=    -399.5479629     t=    28481.4
Qu       8840 E=     -389.7643908862 steps=  886 RMS= 0.95215E-03 Markov E=    -399.5479629     t=    28484.5
Qu       8841 E=     -386.0406744337 steps=  698 RMS= 0.85826E-03 Markov E=    -399.5479629     t=    28486.8
Qu       8842 E=     -387.3841421964 steps=  806 RMS= 0.93037E-03 Markov E=    -399.5479629     t=    28489.6
Qu       8843 E=     -393.5069187288 steps=  583 RMS= 0.85515E-03 Markov E=    -399.5479629     t=    28491.5
Qu       8844 E=     -398.9095846350 steps=  708 RMS= 0.99913E-03 Markov E=    -399.5479629     t=    28493.9
Qu       8845 E=     -399.3949695167 steps=  538 RMS= 0.89613E-03 Markov E=    -398.9095846     t=    28495.5
Qu       8846 E=     -399.5480373159 steps= 1117 RMS= 0.79605E-03 Markov E=    -399.3949695     t=    28499.6
Qu       8847 E=     -390.7730592476 steps=  700 RMS= 0.87123E-03 Markov E=    -399.5480373     t=    28502.0
WARNING - Quench    8848  did not converge
Qu       8848 E=  1458386.4292717430 steps=10000 RMS=  2.8228     Markov E=    -399.5480373     t=    28545.1
Qu       8849 E=     -399.1852395651 steps=  663 RMS= 0.85816E-03 Markov E=    -399.5480373     t=    28547.2
Qu       8850 E=     -376.6507148855 steps=  847 RMS= 0.79182E-03 Markov E=    -399.1852396     t=    28550.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu       8851 E=     -361.0447934307 steps= 1126 RMS= 0.83068E-03 Markov E=    -399.1852396     t=    28554.3
Qu       8852 E=     -386.4101296729 steps=  922 RMS= 0.44187E-03 Markov E=    -399.1852396     t=    28557.4
Qu       8853 E=     -388.5398051735 steps=  746 RMS= 0.92674E-03 Markov E=    -399.1852396     t=    28559.8
Qu       8854 E=     -387.2396307244 steps=  837 RMS= 0.82536E-03 Markov E=    -399.1852396     t=    28562.8
Qu       8855 E=     3288.0499999253 steps=  811 RMS= 0.84780E-03 Markov E=    -399.1852396     t=    28565.4
Qu       8856 E=     -398.8430988236 steps=  932 RMS= 0.99081E-03 Markov E=    -399.1852396     t=    28568.8
Qu       8857 E=     -389.9820990270 steps=  989 RMS= 0.99419E-03 Markov E=    -398.8430988     t=    28572.3
Qu       8858 E=     -375.4770907494 steps=  988 RMS= 0.82460E-03 Markov E=    -398.8430988     t=    28575.9
Qu       8859 E=     -398.8431499648 steps=  435 RMS= 0.88539E-03 Markov E=    -398.8430988     t=    28577.1
Qu       8860 E=     -398.8431364579 steps=  949 RMS= 0.96351E-03 Markov E=    -398.8431500     t=    28580.5
Qu       8861 E=     -381.8052516892 steps=  841 RMS= 0.98744E-03 Markov E=    -398.8431365     t=    28583.4
Qu       8862 E=     -385.0364284169 steps=  767 RMS= 0.84944E-03 Markov E=    -398.8431365     t=    28586.0
Qu       8863 E=     -392.5635905275 steps=  757 RMS= 0.65804E-03 Markov E=    -398.8431365     t=    28588.6
Qu       8864 E=     -388.9558837519 steps= 1039 RMS= 0.71032E-03 Markov E=    -398.8431365     t=    28592.4
Qu       8865 E=     -370.9691087225 steps=  577 RMS= 0.95955E-03 Markov E=    -398.8431365     t=    28594.1
Qu       8866 E=     -379.9256804814 steps=  552 RMS= 0.87413E-03 Markov E=    -398.8431365     t=    28595.8
Qu       8867 E=     -375.5438434920 steps= 1048 RMS= 0.97668E-03 Markov E=    -398.8431365     t=    28599.2
Qu       8868 E=     -383.6480130121 steps=  675 RMS= 0.91805E-03 Markov E=    -398.8431365     t=    28601.4
Qu       8869 E=     -389.6595949336 steps=  600 RMS= 0.92176E-03 Markov E=    -398.8431365     t=    28603.4
Qu       8870 E=     -385.9050090016 steps=  624 RMS= 0.80474E-03 Markov E=    -398.8431365     t=    28605.4
Qu       8871 E=     -389.5812561346 steps=  698 RMS= 0.79960E-03 Markov E=    -398.8431365     t=    28607.7
Qu       8872 E=     -395.6530594028 steps=  800 RMS= 0.90810E-03 Markov E=    -398.8431365     t=    28610.5
Qu       8873 E=     -388.5398301336 steps=  797 RMS= 0.68044E-03 Markov E=    -398.8431365     t=    28613.1
WARNING - Quench    8874  did not converge
Qu       8874 E=   400931.6832660614 steps=10000 RMS= 0.54169E-02 Markov E=    -398.8431365     t=    28656.7
Qu       8875 E=     -398.8920289543 steps=  493 RMS= 0.95797E-03 Markov E=    -398.8431365     t=    28658.1
Qu       8876 E=     -388.1164598821 steps=  699 RMS= 0.81868E-03 Markov E=    -398.8920290     t=    28660.4
Qu       8877 E=     3292.5483561191 steps=  779 RMS= 0.95931E-03 Markov E=    -398.8920290     t=    28663.0
Qu       8878 E=     -370.1989545311 steps=  793 RMS= 0.61251E-03 Markov E=    -398.8920290     t=    28665.8
Qu       8879 E=     -392.1099594361 steps= 1182 RMS= 0.91600E-03 Markov E=    -398.8920290     t=    28670.1
Qu       8880 E=     -394.1843487502 steps=  684 RMS= 0.84960E-03 Markov E=    -398.8920290     t=    28672.4
Qu       8881 E=     -376.7870073019 steps=  817 RMS= 0.94275E-03 Markov E=    -398.8920290     t=    28675.1
Qu       8882 E=     -389.2782024081 steps= 1543 RMS= 0.89494E-03 Markov E=    -398.8920290     t=    28680.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    8883  did not converge
Qu       8883 E=   415051.8616752351 steps= 9016 RMS= 0.29464E-02 Markov E=    -398.8920290     t=    28720.5
Qu       8884 E=     -399.0195567220 steps=  692 RMS= 0.89953E-03 Markov E=    -398.8920290     t=    28722.8
Qu       8885 E=     -400.7045029011 steps=  465 RMS= 0.94415E-03 Markov E=    -399.0195567     t=    28724.2
Qu       8886 E=     -390.3420563812 steps=  652 RMS= 0.86006E-03 Markov E=    -400.7045029     t=    28726.3
Qu       8887 E=     -400.4718676473 steps=  813 RMS= 0.97107E-03 Markov E=    -400.7045029     t=    28729.1
Qu       8888 E=     -377.9097110066 steps=  581 RMS= 0.91111E-03 Markov E=    -400.4718676     t=    28730.9
Qu       8889 E=     -382.5371905701 steps=  735 RMS= 0.87821E-03 Markov E=    -400.4718676     t=    28733.4
Qu       8890 E=     -390.2914100720 steps= 1160 RMS= 0.98750E-03 Markov E=    -400.4718676     t=    28737.6
Qu       8891 E=     -390.9961922172 steps=  845 RMS= 0.90322E-03 Markov E=    -400.4718676     t=    28740.6
Qu       8892 E=     -395.2393058225 steps=  748 RMS= 0.99506E-03 Markov E=    -400.4718676     t=    28743.2
Qu       8893 E=     -396.3461013858 steps=  921 RMS= 0.71136E-03 Markov E=    -400.4718676     t=    28746.4
Qu       8894 E=     -374.7576240831 steps=  548 RMS= 0.97394E-03 Markov E=    -400.4718676     t=    28748.1
Qu       8895 E=     -388.8160114191 steps=  624 RMS= 0.95651E-03 Markov E=    -400.4718676     t=    28750.2
Qu       8896 E=     -393.8515425851 steps=  857 RMS= 0.95210E-03 Markov E=    -400.4718676     t=    28753.0
Qu       8897 E=     -375.7445468495 steps=  937 RMS= 0.94342E-03 Markov E=    -400.4718676     t=    28756.4
Qu       8898 E=     -396.7417519758 steps= 1069 RMS= 0.96111E-03 Markov E=    -400.4718676     t=    28760.3
Qu       8899 E=     -391.0310257764 steps=  487 RMS= 0.96007E-03 Markov E=    -400.4718676     t=    28761.7
Qu       8900 E=     -393.8515922788 steps=  761 RMS= 0.70858E-03 Markov E=    -400.4718676     t=    28764.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       8901 E=     -396.0071579796 steps=  366 RMS= 0.84634E-03 Markov E=    -400.4718676     t=    28765.3
Qu       8902 E=     -400.1200900019 steps=  631 RMS= 0.91501E-03 Markov E=    -400.4718676     t=    28767.4
Qu       8903 E=     -391.2068679255 steps=  763 RMS= 0.55958E-03 Markov E=    -400.1200900     t=    28770.0
Qu       8904 E=     -380.2908116106 steps=  703 RMS= 0.83053E-03 Markov E=    -400.1200900     t=    28772.3
Qu       8905 E=     -392.9107232654 steps=  835 RMS= 0.85002E-03 Markov E=    -400.1200900     t=    28775.2
Qu       8906 E=     -377.7968142482 steps=  749 RMS= 0.95630E-03 Markov E=    -400.1200900     t=    28777.5
Qu       8907 E=     -392.0366274092 steps=  630 RMS= 0.79022E-03 Markov E=    -400.1200900     t=    28779.5
Qu       8908 E=     -398.6831574391 steps=  373 RMS= 0.96813E-03 Markov E=    -400.1200900     t=    28780.5
Qu       8909 E=     -391.3400250449 steps=  870 RMS= 0.96941E-03 Markov E=    -400.1200900     t=    28783.6
Qu       8910 E=     -385.3259173672 steps=  691 RMS= 0.92101E-03 Markov E=    -400.1200900     t=    28785.9
Qu       8911 E=     -395.3464214062 steps=  986 RMS= 0.96390E-03 Markov E=    -400.1200900     t=    28789.5
Qu       8912 E=     -400.1201483726 steps=  531 RMS= 0.89780E-03 Markov E=    -400.1200900     t=    28791.1
Qu       8913 E=     -389.6245899368 steps=  673 RMS= 0.90103E-03 Markov E=    -400.1201484     t=    28793.3
Qu       8914 E=     -400.4718439547 steps=  425 RMS= 0.96465E-03 Markov E=    -400.1201484     t=    28794.5
Qu       8915 E=     -392.0561925534 steps=  566 RMS= 0.95312E-03 Markov E=    -400.4718440     t=    28796.2
Qu       8916 E=     -379.4707459214 steps=  626 RMS= 0.92709E-03 Markov E=    -400.4718440     t=    28798.3
Qu       8917 E=     -395.5810288394 steps=  524 RMS= 0.91876E-03 Markov E=    -400.4718440     t=    28799.9
Qu       8918 E=     -393.8515973538 steps=  848 RMS= 0.60478E-03 Markov E=    -400.4718440     t=    28802.7
Qu       8919 E=     -390.3851933273 steps=  676 RMS= 0.93690E-03 Markov E=    -400.4718440     t=    28805.0
Qu       8920 E=     -391.7021176312 steps=  616 RMS= 0.82851E-03 Markov E=    -400.4718440     t=    28807.0
Qu       8921 E=     -386.8116230037 steps=  974 RMS= 0.97728E-03 Markov E=    -400.4718440     t=    28810.7
Qu       8922 E=     -393.9145045254 steps=  508 RMS= 0.89683E-03 Markov E=    -400.4718440     t=    28812.2
Qu       8923 E=     -395.3899838163 steps=  700 RMS= 0.71597E-03 Markov E=    -400.4718440     t=    28814.6
Qu       8924 E=     -389.9529319713 steps=  766 RMS= 0.91387E-03 Markov E=    -400.4718440     t=    28817.3
Qu       8925 E=     -400.4718661614 steps=  364 RMS= 0.90959E-03 Markov E=    -400.4718440     t=    28818.2
Qu       8926 E=     -400.1095838926 steps=  506 RMS= 0.71454E-03 Markov E=    -400.4718662     t=    28819.7
Qu       8927 E=     -388.7145571583 steps=  860 RMS= 0.78111E-03 Markov E=    -400.4718662     t=    28822.7
Qu       8928 E=     -376.1624453660 steps=  833 RMS= 0.85565E-03 Markov E=    -400.4718662     t=    28825.6
Qu       8929 E=     -396.8875477502 steps=  646 RMS= 0.67327E-03 Markov E=    -400.4718662     t=    28827.8
Qu       8930 E=     -393.4903192380 steps=  503 RMS= 0.94960E-03 Markov E=    -400.4718662     t=    28829.2
Qu       8931 E=     -388.8582021301 steps=  653 RMS= 0.94338E-03 Markov E=    -400.4718662     t=    28831.4
Qu       8932 E=     -400.4718399657 steps=  424 RMS= 0.99633E-03 Markov E=    -400.4718662     t=    28832.6
Qu       8933 E=     -374.0530785957 steps=  890 RMS= 0.86204E-03 Markov E=    -400.4718400     t=    28835.4
Qu       8934 E=     -400.4718678054 steps=  570 RMS= 0.93250E-03 Markov E=    -400.4718400     t=    28837.2
Qu       8935 E=     -384.7821508756 steps=  881 RMS= 0.88037E-03 Markov E=    -400.4718678     t=    28840.2
Qu       8936 E=     2089.7984825086 steps= 1023 RMS= 0.94384E-03 Markov E=    -400.4718678     t=    28844.0
Qu       8937 E=     -400.4718704645 steps=  397 RMS= 0.89758E-03 Markov E=    -400.4718678     t=    28845.1
Qu       8938 E=     -389.5331571813 steps=  556 RMS= 0.90138E-03 Markov E=    -400.4718705     t=    28846.8
Qu       8939 E=     -384.1943232850 steps=  832 RMS= 0.96051E-03 Markov E=    -400.4718705     t=    28849.7
Qu       8940 E=     2091.5557228022 steps=  851 RMS= 0.88922E-03 Markov E=    -400.4718705     t=    28852.8
Qu       8941 E=     -376.1158133430 steps=  925 RMS= 0.80511E-03 Markov E=    -400.4718705     t=    28855.8
Qu       8942 E=     -391.1936413953 steps=  685 RMS= 0.62076E-03 Markov E=    -400.4718705     t=    28858.1
Qu       8943 E=     -400.3935400934 steps=  538 RMS= 0.74425E-03 Markov E=    -400.4718705     t=    28859.7
Qu       8944 E=     -390.4521217405 steps=  672 RMS= 0.69901E-03 Markov E=    -400.3935401     t=    28862.0
Qu       8945 E=     -388.0461840785 steps=  860 RMS= 0.65137E-03 Markov E=    -400.3935401     t=    28864.8
Qu       8946 E=     -400.3935381628 steps=  514 RMS= 0.88263E-03 Markov E=    -400.3935401     t=    28866.4
Qu       8947 E=     -395.3369728799 steps=  592 RMS= 0.75653E-03 Markov E=    -400.3935382     t=    28868.3
WARNING - Quench    8948  did not converge
Qu       8948 E=  1174824.3188075090 steps=10000 RMS=  5.3325     Markov E=    -400.3935382     t=    28912.3
Qu       8949 E=     -399.9386553445 steps=  502 RMS= 0.94151E-03 Markov E=    -400.3935382     t=    28913.8
Qu       8950 E=     2800.4522385144 steps=  881 RMS= 0.74086E-03 Markov E=    -400.3935382     t=    28917.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       8951 E=     -400.3935433642 steps=  463 RMS= 0.85585E-03 Markov E=    -400.3935382     t=    28918.4
Qu       8952 E=     -379.1542868965 steps=  797 RMS= 0.85103E-03 Markov E=    -400.3935434     t=    28921.2
Qu       8953 E=     -381.7500995359 steps=  490 RMS= 0.77150E-03 Markov E=    -400.3935434     t=    28922.6
Qu       8954 E=     -391.1604441898 steps=  453 RMS= 0.97117E-03 Markov E=    -400.3935434     t=    28923.9
Qu       8955 E=     -374.7062606580 steps=  806 RMS= 0.56402E-03 Markov E=    -400.3935434     t=    28926.6
Qu       8956 E=     -389.9362292434 steps=  517 RMS= 0.79688E-03 Markov E=    -400.3935434     t=    28928.1
Qu       8957 E=     -394.2211788539 steps=  480 RMS= 0.97215E-03 Markov E=    -400.3935434     t=    28929.6
Qu       8958 E=     -391.9404348527 steps=  692 RMS= 0.95922E-03 Markov E=    -400.3935434     t=    28932.0
WARNING - Quench    8959  did not converge
Qu       8959 E=  1174820.3109392050 steps=10000 RMS=  12.877     Markov E=    -400.3935434     t=    28976.4
Qu       8960 E=     -397.9834658036 steps=  778 RMS= 0.97029E-03 Markov E=    -400.3935434     t=    28979.2
Qu       8961 E=     -396.8719429243 steps=  463 RMS= 0.96774E-03 Markov E=    -400.3935434     t=    28980.5
Qu       8962 E=     -394.0624977753 steps=  824 RMS= 0.92064E-03 Markov E=    -396.8719429     t=    28983.4
Qu       8963 E=     -392.1740713356 steps=  367 RMS= 0.73939E-03 Markov E=    -396.8719429     t=    28984.3
Qu       8964 E=     -374.3723050261 steps=  757 RMS= 0.78334E-03 Markov E=    -396.8719429     t=    28986.8
Qu       8965 E=     -380.4398886559 steps=  616 RMS= 0.98587E-03 Markov E=    -396.8719429     t=    28988.8
Qu       8966 E=     -375.0920079536 steps=  821 RMS= 0.78503E-03 Markov E=    -396.8719429     t=    28991.6
Qu       8967 E=     3284.5306390222 steps=  797 RMS= 0.38378E-03 Markov E=    -396.8719429     t=    28994.4
Qu       8968 E=     -387.7846178355 steps=  771 RMS= 0.83269E-03 Markov E=    -396.8719429     t=    28997.0
Qu       8969 E=     -400.3935364095 steps=  444 RMS= 0.97754E-03 Markov E=    -396.8719429     t=    28998.2
Qu       8970 E=     -386.5468203255 steps=  919 RMS= 0.96935E-03 Markov E=    -400.3935364     t=    29001.5
Qu       8971 E=     -377.7164763573 steps= 1299 RMS= 0.89566E-03 Markov E=    -400.3935364     t=    29006.1
Qu       8972 E=     -382.3421037092 steps=  881 RMS= 0.95016E-03 Markov E=    -400.3935364     t=    29009.1
Qu       8973 E=     -373.4801491178 steps=  790 RMS= 0.99990E-03 Markov E=    -400.3935364     t=    29011.5
Qu       8974 E=     3286.3157644670 steps= 1072 RMS= 0.95357E-03 Markov E=    -400.3935364     t=    29015.4
Qu       8975 E=     -391.2190562737 steps=  878 RMS= 0.96660E-03 Markov E=    -400.3935364     t=    29018.5
Qu       8976 E=     -396.5356032186 steps=  411 RMS= 0.88155E-03 Markov E=    -400.3935364     t=    29019.6
Qu       8977 E=     -379.5937288368 steps=  664 RMS= 0.56871E-03 Markov E=    -400.3935364     t=    29021.7
Qu       8978 E=     -399.9531942458 steps=  404 RMS= 0.73320E-03 Markov E=    -400.3935364     t=    29022.8
Qu       8979 E=     -378.7709335597 steps=  863 RMS= 0.87240E-03 Markov E=    -399.9531942     t=    29025.7
Qu       8980 E=     -382.0335958206 steps= 1079 RMS= 0.67629E-03 Markov E=    -399.9531942     t=    29029.6
Qu       8981 E=     -383.9349877805 steps=  835 RMS= 0.98321E-03 Markov E=    -399.9531942     t=    29032.6
Qu       8982 E=     -377.0060815904 steps=  626 RMS= 0.79168E-03 Markov E=    -399.9531942     t=    29034.5
Qu       8983 E=     -391.2655244319 steps=  577 RMS= 0.99794E-03 Markov E=    -399.9531942     t=    29036.3
Qu       8984 E=     -399.6515434387 steps=  451 RMS= 0.87414E-03 Markov E=    -399.9531942     t=    29037.6
Qu       8985 E=     -399.5294654691 steps=  705 RMS= 0.89005E-03 Markov E=    -399.6515434     t=    29040.0
Qu       8986 E=     -377.4519764101 steps=  922 RMS= 0.68030E-03 Markov E=    -399.5294655     t=    29043.0
Qu       8987 E=     -381.6653029477 steps=  706 RMS= 0.91822E-03 Markov E=    -399.5294655     t=    29045.2
Qu       8988 E=     -399.1439936813 steps=  377 RMS= 0.97864E-03 Markov E=    -399.5294655     t=    29046.2
Qu       8989 E=     -393.3367253348 steps=  938 RMS= 0.99419E-03 Markov E=    -399.1439937     t=    29049.6
Qu       8990 E=     -400.5634425459 steps=  698 RMS= 0.92762E-03 Markov E=    -399.1439937     t=    29052.0
Qu       8991 E=     -404.8233053670 steps=  684 RMS= 0.64327E-03 Markov E=    -400.5634425     t=    29054.2
Qu       8992 E=     -404.8233396760 steps=  584 RMS= 0.99201E-03 Markov E=    -404.8233054     t=    29056.1
Qu       8993 E=     -401.0787751944 steps=  767 RMS= 0.89309E-03 Markov E=    -404.8233397     t=    29058.8
Qu       8994 E=     -404.8233495766 steps=  626 RMS= 0.99053E-03 Markov E=    -404.8233397     t=    29060.8
WARNING - Quench    8995  did not converge
Qu       8995 E=  1014330.5334155200 steps=10000 RMS=  1.7361     Markov E=    -404.8233496     t=    29105.1
Qu       8996 E=   147261.0291208846 steps= 4428 RMS= 0.98864E-03 Markov E=    -404.8233496     t=    29123.9
Qu       8997 E=     -402.8827204192 steps=  489 RMS= 0.98890E-03 Markov E=    -404.8233496     t=    29125.3
Qu       8998 E=     -404.9836493064 steps=  661 RMS= 0.87368E-03 Markov E=    -404.8233496     t=    29127.5
Qu       8999 E=     -402.5926375950 steps=  869 RMS= 0.94829E-03 Markov E=    -404.9836493     t=    29130.5
Qu       9000 E=     -402.5509851669 steps=  622 RMS= 0.93660E-03 Markov E=    -404.9836493     t=    29132.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       9001 E=     -404.9836880053 steps=  615 RMS= 0.80207E-03 Markov E=    -404.9836493     t=    29134.6
Qu       9002 E=     -402.5927013598 steps=  692 RMS= 0.79280E-03 Markov E=    -404.9836880     t=    29136.9
Qu       9003 E=     -404.8211242019 steps=  569 RMS= 0.97154E-03 Markov E=    -404.9836880     t=    29138.7
Qu       9004 E=     2081.6299018691 steps=  639 RMS= 0.87637E-03 Markov E=    -404.8211242     t=    29140.9
Qu       9005 E=     2981.6243001635 steps=  907 RMS= 0.73903E-03 Markov E=    -404.8211242     t=    29144.0
Qu       9006 E=     -392.7208253514 steps=  585 RMS= 0.99508E-03 Markov E=    -404.8211242     t=    29145.9
Qu       9007 E=     -397.7882653366 steps=  500 RMS= 0.89161E-03 Markov E=    -404.8211242     t=    29147.4
Qu       9008 E=     -387.4254242578 steps=  720 RMS= 0.77892E-03 Markov E=    -404.8211242     t=    29149.9
Qu       9009 E=     -401.3152000993 steps=  439 RMS= 0.92228E-03 Markov E=    -404.8211242     t=    29151.1
Qu       9010 E=     -404.5821174311 steps=  380 RMS= 0.79971E-03 Markov E=    -404.8211242     t=    29152.1
Qu       9011 E=     -402.5926448299 steps=  701 RMS= 0.97679E-03 Markov E=    -404.8211242     t=    29154.5
Qu       9012 E=     -388.4941032711 steps=  883 RMS= 0.96115E-03 Markov E=    -402.5926448     t=    29157.7
Qu       9013 E=     -387.8945121972 steps=  854 RMS= 0.83550E-03 Markov E=    -402.5926448     t=    29161.2
Qu       9014 E=     -402.5927048494 steps=  537 RMS= 0.65312E-03 Markov E=    -402.5926448     t=    29163.1
Qu       9015 E=     -401.9069882895 steps=  814 RMS= 0.80095E-03 Markov E=    -402.5927048     t=    29166.0
Qu       9016 E=     -389.8843881501 steps=  948 RMS= 0.74121E-03 Markov E=    -401.9069883     t=    29169.6
Qu       9017 E=     -392.6279621589 steps=  820 RMS= 0.78025E-03 Markov E=    -401.9069883     t=    29172.4
Qu       9018 E=     -402.5203529897 steps=  770 RMS= 0.93069E-03 Markov E=    -401.9069883     t=    29175.1
Qu       9019 E=     -396.1300460316 steps=  634 RMS= 0.79572E-03 Markov E=    -402.5203530     t=    29177.2
Qu       9020 E=     -391.1402585734 steps=  714 RMS= 0.88021E-03 Markov E=    -402.5203530     t=    29179.7
Qu       9021 E=     -385.5896160340 steps= 1080 RMS= 0.95681E-03 Markov E=    -402.5203530     t=    29183.7
Qu       9022 E=     -402.5203435675 steps=  612 RMS= 0.67811E-03 Markov E=    -402.5203530     t=    29185.7
Qu       9023 E=     -402.5202902116 steps=  729 RMS= 0.83731E-03 Markov E=    -402.5203436     t=    29188.2
Qu       9024 E=     -390.8943534358 steps=  800 RMS= 0.93792E-03 Markov E=    -402.5202902     t=    29191.0
Qu       9025 E=     -386.5901318855 steps= 1015 RMS= 0.89118E-03 Markov E=    -402.5202902     t=    29194.5
Qu       9026 E=     -376.9403343244 steps=  656 RMS= 0.92332E-03 Markov E=    -402.5202902     t=    29196.8
Qu       9027 E=     -402.5509978527 steps=  519 RMS= 0.93726E-03 Markov E=    -402.5202902     t=    29198.3
Qu       9028 E=     -402.5509948065 steps=  583 RMS= 0.92941E-03 Markov E=    -402.5509979     t=    29200.2
Qu       9029 E=     -395.9560569188 steps=  803 RMS= 0.83941E-03 Markov E=    -402.5509948     t=    29203.1
Qu       9030 E=     -402.5510145630 steps=  489 RMS= 0.92163E-03 Markov E=    -402.5509948     t=    29204.5
Qu       9031 E=     -402.5509572085 steps=  620 RMS= 0.95533E-03 Markov E=    -402.5510146     t=    29206.5
Qu       9032 E=     -399.3831071275 steps=  399 RMS= 0.90366E-03 Markov E=    -402.5509572     t=    29207.6
Qu       9033 E=     -402.5510178343 steps=  726 RMS= 0.70880E-03 Markov E=    -402.5509572     t=    29210.1
Qu       9034 E=     -391.0095670476 steps=  710 RMS= 0.88333E-03 Markov E=    -402.5510178     t=    29212.4
Qu       9035 E=     -396.9885023377 steps=  783 RMS= 0.78018E-03 Markov E=    -402.5510178     t=    29215.2
Qu       9036 E=     -400.5505853760 steps=  990 RMS= 0.93756E-03 Markov E=    -402.5510178     t=    29218.8
Qu       9037 E=     -400.5506101591 steps=  533 RMS= 0.72536E-03 Markov E=    -400.5505854     t=    29220.5
Qu       9038 E=     -400.0921334446 steps=  462 RMS= 0.93058E-03 Markov E=    -400.5506102     t=    29221.8
Qu       9039 E=     -387.3170498362 steps= 1004 RMS= 0.71670E-03 Markov E=    -400.5506102     t=    29225.3
Qu       9040 E=     -396.9029507749 steps=  577 RMS= 0.89030E-03 Markov E=    -400.5506102     t=    29227.1
Qu       9041 E=     -400.5506015305 steps=  561 RMS= 0.99390E-03 Markov E=    -400.5506102     t=    29228.9
Qu       9042 E=     -400.5504670446 steps= 1110 RMS= 0.96255E-03 Markov E=    -400.5506015     t=    29233.1
Qu       9043 E=     -402.8725445046 steps=  820 RMS= 0.78817E-03 Markov E=    -400.5504670     t=    29235.9
Qu       9044 E=     -387.5400120713 steps=  719 RMS= 0.83722E-03 Markov E=    -402.8725445     t=    29238.2
Qu       9045 E=     -400.5687516538 steps=  896 RMS= 0.64664E-03 Markov E=    -402.8725445     t=    29241.4
Qu       9046 E=     -400.5689394273 steps=  944 RMS= 0.98968E-03 Markov E=    -402.8725445     t=    29244.7
Qu       9047 E=     -403.2701409689 steps=  495 RMS= 0.90454E-03 Markov E=    -400.5689394     t=    29246.3
Qu       9048 E=     -374.0502606175 steps=  870 RMS= 0.89245E-03 Markov E=    -403.2701410     t=    29249.5
Qu       9049 E=     -395.7257231166 steps=  436 RMS= 0.86004E-03 Markov E=    -403.2701410     t=    29250.7
Qu       9050 E=   147238.0658146294 steps= 5914 RMS= 0.85303E-03 Markov E=    -395.7257231     t=    29277.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       9051 E=     -393.2776871700 steps=  849 RMS= 0.78524E-03 Markov E=    -395.7257231     t=    29280.1
Qu       9052 E=     3324.3939559413 steps=  771 RMS= 0.75632E-03 Markov E=    -395.7257231     t=    29282.9
WARNING - Quench    9053  did not converge
Qu       9053 E=  1057754.9177344750 steps=10000 RMS= 0.16438E-01 Markov E=    -395.7257231     t=    29328.8
Qu       9054 E=     -399.9543079000 steps=  670 RMS= 0.92110E-03 Markov E=    -395.7257231     t=    29331.1
Qu       9055 E=     -395.3210011209 steps=  691 RMS= 0.75765E-03 Markov E=    -399.9543079     t=    29333.5
Qu       9056 E=     -400.2382644717 steps=  649 RMS= 0.96564E-03 Markov E=    -399.9543079     t=    29335.7
Qu       9057 E=     -391.3679486264 steps=  938 RMS= 0.94438E-03 Markov E=    -400.2382645     t=    29339.2
Qu       9058 E=     -383.1844173587 steps=  694 RMS= 0.76361E-03 Markov E=    -400.2382645     t=    29341.4
Qu       9059 E=     -379.3144023256 steps=  870 RMS= 0.84260E-03 Markov E=    -400.2382645     t=    29344.6
Qu       9060 E=     -396.7625110371 steps=  666 RMS= 0.86054E-03 Markov E=    -400.2382645     t=    29346.9
Qu       9061 E=     -386.6482955882 steps=  895 RMS= 0.92353E-03 Markov E=    -400.2382645     t=    29350.0
Qu       9062 E=     -392.8871223964 steps= 1055 RMS= 0.70814E-03 Markov E=    -400.2382645     t=    29354.0
Qu       9063 E=     -402.5430634639 steps= 1651 RMS= 0.82086E-03 Markov E=    -400.2382645     t=    29360.6
Qu       9064 E=     -395.0123068523 steps=  747 RMS= 0.94243E-03 Markov E=    -402.5430635     t=    29363.2
Qu       9065 E=     -400.0584150684 steps=  554 RMS= 0.86609E-03 Markov E=    -402.5430635     t=    29365.0
Qu       9066 E=     -407.4530448788 steps=  840 RMS= 0.80980E-03 Markov E=    -402.5430635     t=    29368.1
Qu       9067 E=     -395.0997445939 steps= 1139 RMS= 0.65927E-03 Markov E=    -407.4530449     t=    29372.3
Qu       9068 E=     -390.8412214751 steps=  728 RMS= 0.75723E-03 Markov E=    -407.4530449     t=    29374.9
Qu       9069 E=     -399.5624698400 steps=  789 RMS= 0.95675E-03 Markov E=    -407.4530449     t=    29377.7
Qu       9070 E=     -386.4339610519 steps= 1200 RMS= 0.78119E-03 Markov E=    -407.4530449     t=    29382.4
Qu       9071 E=     -404.9634500505 steps=  478 RMS= 0.93388E-03 Markov E=    -407.4530449     t=    29383.8
Qu       9072 E=     -381.2244998644 steps=  969 RMS= 0.92054E-03 Markov E=    -407.4530449     t=    29387.2
Qu       9073 E=     -397.2027858716 steps= 1194 RMS= 0.77051E-03 Markov E=    -407.4530449     t=    29391.8
Qu       9074 E=     -395.2094400950 steps=  838 RMS= 0.68402E-03 Markov E=    -407.4530449     t=    29394.7
Qu       9075 E=     -403.0144793348 steps=  884 RMS= 0.92293E-03 Markov E=    -407.4530449     t=    29397.9
Qu       9076 E=     -392.9799574542 steps=  863 RMS= 0.99336E-03 Markov E=    -407.4530449     t=    29401.0
Qu       9077 E=     -399.4772027317 steps=  752 RMS= 0.73996E-03 Markov E=    -407.4530449     t=    29403.7
Qu       9078 E=     -406.7931586081 steps=  737 RMS= 0.78139E-03 Markov E=    -407.4530449     t=    29406.2
Qu       9079 E=     -393.1796996171 steps=  823 RMS= 0.71048E-03 Markov E=    -406.7931586     t=    29409.1
Qu       9080 E=     -387.6740844538 steps=  942 RMS= 0.96263E-03 Markov E=    -406.7931586     t=    29412.7
Qu       9081 E=     -406.7931683374 steps=  869 RMS= 0.69253E-03 Markov E=    -406.7931586     t=    29415.9
Qu       9082 E=     -380.2218983844 steps=  771 RMS= 0.94371E-03 Markov E=    -406.7931683     t=    29418.6
Qu       9083 E=     -398.5477853717 steps=  781 RMS= 0.91559E-03 Markov E=    -406.7931683     t=    29421.4
Qu       9084 E=     -397.1746914541 steps=  725 RMS= 0.95934E-03 Markov E=    -406.7931683     t=    29424.0
Qu       9085 E=     -370.9495669242 steps=  681 RMS= 0.97068E-03 Markov E=    -406.7931683     t=    29426.3
Qu       9086 E=     -397.8980567513 steps=  828 RMS= 0.80667E-03 Markov E=    -406.7931683     t=    29429.4
Qu       9087 E=     -406.7931717691 steps=  460 RMS= 0.98083E-03 Markov E=    -406.7931683     t=    29430.7
Qu       9088 E=     -401.5813942337 steps=  386 RMS= 0.97186E-03 Markov E=    -406.7931718     t=    29431.7
Qu       9089 E=     -387.8525032251 steps=  803 RMS= 0.88939E-03 Markov E=    -401.5813942     t=    29434.5
Qu       9090 E=     -394.0872989501 steps=  605 RMS= 0.95611E-03 Markov E=    -401.5813942     t=    29436.5
Qu       9091 E=     -388.0778953885 steps=  664 RMS= 0.68369E-03 Markov E=    -401.5813942     t=    29438.7
Qu       9092 E=     -395.5748845387 steps=  587 RMS= 0.81181E-03 Markov E=    -401.5813942     t=    29440.6
Qu       9093 E=     -400.3556719416 steps=  414 RMS= 0.89233E-03 Markov E=    -401.5813942     t=    29441.7
Qu       9094 E=     -385.5895769428 steps=  736 RMS= 0.95673E-03 Markov E=    -400.3556719     t=    29444.3
Qu       9095 E=     -398.1702112344 steps= 1291 RMS= 0.93504E-03 Markov E=    -400.3556719     t=    29449.1
Qu       9096 E=     2982.6875611708 steps= 1048 RMS= 0.91324E-03 Markov E=    -400.3556719     t=    29452.8
Qu       9097 E=     -397.0283959362 steps=  684 RMS= 0.71755E-03 Markov E=    -400.3556719     t=    29455.2
Qu       9098 E=     -385.3054823681 steps=  707 RMS= 0.71020E-03 Markov E=    -400.3556719     t=    29457.6
Qu       9099 E=     -398.1327505998 steps=  530 RMS= 0.94077E-03 Markov E=    -400.3556719     t=    29459.3
Qu       9100 E=     -389.6207625871 steps=  511 RMS= 0.94358E-03 Markov E=    -400.3556719     t=    29460.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       9101 E=     -389.9874603599 steps=  942 RMS= 0.43578E-03 Markov E=    -400.3556719     t=    29464.4
Qu       9102 E=   148719.6805910818 steps= 4846 RMS= 0.64940E-03 Markov E=    -400.3556719     t=    29485.9
Qu       9103 E=     -400.3557043203 steps=  524 RMS= 0.84028E-03 Markov E=    -400.3556719     t=    29487.5
Qu       9104 E=     -400.0023442274 steps=  509 RMS= 0.93637E-03 Markov E=    -400.3557043     t=    29489.1
Qu       9105 E=     -387.8224093080 steps=  820 RMS= 0.61846E-03 Markov E=    -400.3557043     t=    29492.1
Qu       9106 E=     -389.5746173299 steps=  731 RMS= 0.92797E-03 Markov E=    -400.3557043     t=    29494.6
Qu       9107 E=     -400.3557071430 steps= 1039 RMS= 0.64266E-03 Markov E=    -400.3557043     t=    29498.6
Qu       9108 E=     -388.5455118128 steps=  681 RMS= 0.93737E-03 Markov E=    -400.3557071     t=    29500.9
Qu       9109 E=     -400.3556698538 steps=  543 RMS= 0.98087E-03 Markov E=    -400.3557071     t=    29502.6
Qu       9110 E=     -400.3557024175 steps=  945 RMS= 0.85674E-03 Markov E=    -400.3556699     t=    29506.2
Qu       9111 E=     -400.3556713056 steps=  676 RMS= 0.89250E-03 Markov E=    -400.3557024     t=    29508.5
Qu       9112 E=     2092.7570648571 steps=  417 RMS= 0.97849E-03 Markov E=    -400.3556713     t=    29509.6
Qu       9113 E=     -390.0063564564 steps=  883 RMS= 0.78107E-03 Markov E=    -400.3556713     t=    29512.7
Qu       9114 E=   146672.5428880364 steps= 4847 RMS= 0.96568E-03 Markov E=    -400.3556713     t=    29533.7
Qu       9115 E=     -388.0574661573 steps=  675 RMS= 0.82068E-03 Markov E=    -400.3556713     t=    29536.0
Qu       9116 E=     -393.5538895593 steps=  453 RMS= 0.94662E-03 Markov E=    -400.3556713     t=    29537.3
Qu       9117 E=     -383.0870412423 steps=  961 RMS= 0.98543E-03 Markov E=    -400.3556713     t=    29540.9
Qu       9118 E=     -400.3556824460 steps=  436 RMS= 0.84395E-03 Markov E=    -400.3556713     t=    29542.2
Qu       9119 E=     -384.9400736736 steps=  730 RMS= 0.91465E-03 Markov E=    -400.3556824     t=    29544.7
Qu       9120 E=     -384.4501427737 steps= 1015 RMS= 0.83414E-03 Markov E=    -400.3556824     t=    29548.3
Qu       9121 E=     -390.3628826451 steps=  720 RMS= 0.88121E-03 Markov E=    -400.3556824     t=    29550.8
Qu       9122 E=     -397.9172710841 steps=  821 RMS= 0.58855E-03 Markov E=    -400.3556824     t=    29553.7
Qu       9123 E=     -393.8695546432 steps=  438 RMS= 0.94743E-03 Markov E=    -397.9172711     t=    29555.0
Qu       9124 E=     -392.0053321509 steps= 1236 RMS= 0.92074E-03 Markov E=    -397.9172711     t=    29559.7
Qu       9125 E=     -395.0821860874 steps=  523 RMS= 0.98119E-03 Markov E=    -397.9172711     t=    29561.4
Qu       9126 E=     -397.9172957738 steps=  943 RMS= 0.40892E-03 Markov E=    -397.9172711     t=    29564.8
Qu       9127 E=   148732.2305657483 steps= 4837 RMS= 0.58667E-03 Markov E=    -397.9172958     t=    29586.7
Qu       9128 E=     -392.6645494427 steps=  482 RMS= 0.61489E-03 Markov E=    -397.9172958     t=    29588.1
Qu       9129 E=     -371.5004220995 steps=  920 RMS= 0.92233E-03 Markov E=    -397.9172958     t=    29591.5
Qu       9130 E=     -393.0936839880 steps=  487 RMS= 0.93451E-03 Markov E=    -397.9172958     t=    29593.0
Qu       9131 E=     -388.0946872607 steps=  899 RMS= 0.93219E-03 Markov E=    -397.9172958     t=    29596.1
Qu       9132 E=     -384.6959291780 steps=  796 RMS= 0.70161E-03 Markov E=    -397.9172958     t=    29599.0
Qu       9133 E=   159558.2695198798 steps= 6246 RMS= 0.98562E-03 Markov E=    -397.9172958     t=    29626.9
Qu       9134 E=     -379.2179110912 steps= 1010 RMS= 0.93823E-03 Markov E=    -397.9172958     t=    29630.7
Qu       9135 E=     -397.9172369702 steps=  762 RMS= 0.88362E-03 Markov E=    -397.9172958     t=    29633.3
Qu       9136 E=     -391.1712337482 steps=  781 RMS= 0.95644E-03 Markov E=    -397.9172370     t=    29636.1
Qu       9137 E=     -381.3297725776 steps=  944 RMS= 0.61677E-03 Markov E=    -397.9172370     t=    29639.6
Qu       9138 E=     -388.2858786687 steps=  527 RMS= 0.98403E-03 Markov E=    -397.9172370     t=    29641.2
Qu       9139 E=     -392.6645420091 steps=  498 RMS= 0.69900E-03 Markov E=    -397.9172370     t=    29642.8
Qu       9140 E=     -382.0851909558 steps=  639 RMS= 0.70921E-03 Markov E=    -397.9172370     t=    29644.9
Qu       9141 E=     -386.9665826641 steps=  702 RMS= 0.99570E-03 Markov E=    -397.9172370     t=    29647.3
Qu       9142 E=     -384.0950366411 steps= 1088 RMS= 0.84642E-03 Markov E=    -397.9172370     t=    29651.1
Qu       9143 E=     -394.1784179848 steps=  726 RMS= 0.91110E-03 Markov E=    -397.9172370     t=    29653.7
Qu       9144 E=     -400.3556956691 steps=  625 RMS= 0.69667E-03 Markov E=    -397.9172370     t=    29655.8
Qu       9145 E=     -381.2819023522 steps=  651 RMS= 0.94938E-03 Markov E=    -400.3556957     t=    29657.9
Qu       9146 E=     -383.7230071377 steps= 1043 RMS= 0.83592E-03 Markov E=    -400.3556957     t=    29661.9
Qu       9147 E=     -400.3556787454 steps=  383 RMS= 0.94700E-03 Markov E=    -400.3556957     t=    29663.0
Qu       9148 E=     -392.6644491659 steps=  899 RMS= 0.98622E-03 Markov E=    -400.3556787     t=    29666.2
Qu       9149 E=     -394.7509418037 steps=  498 RMS= 0.76432E-03 Markov E=    -400.3556787     t=    29667.7
Qu       9150 E=     -388.5947966874 steps=  673 RMS= 0.97424E-03 Markov E=    -400.3556787     t=    29670.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       9151 E=     -392.0052922965 steps=  742 RMS= 0.92593E-03 Markov E=    -400.3556787     t=    29672.7
Qu       9152 E=     -400.3556891230 steps=  628 RMS= 0.91099E-03 Markov E=    -400.3556787     t=    29674.9
Qu       9153 E=     -391.5826554387 steps=  527 RMS= 0.90085E-03 Markov E=    -400.3556891     t=    29676.5
Qu       9154 E=     -401.1612607118 steps=  532 RMS= 0.68411E-03 Markov E=    -400.3556891     t=    29678.2
Qu       9155 E=     -383.7900742482 steps=  573 RMS= 0.88044E-03 Markov E=    -401.1612607     t=    29680.1
Qu       9156 E=   147606.9611336932 steps= 5200 RMS= 0.86307E-03 Markov E=    -401.1612607     t=    29703.3
Qu       9157 E=     -392.2895134298 steps= 1035 RMS= 0.94170E-03 Markov E=    -401.1612607     t=    29707.0
Qu       9158 E=     -391.7621272187 steps=  891 RMS= 0.77640E-03 Markov E=    -401.1612607     t=    29710.3
Qu       9159 E=     2069.2386814095 steps=  420 RMS= 0.94325E-03 Markov E=    -401.1612607     t=    29711.5
Qu       9160 E=     -393.7178319599 steps=  470 RMS= 0.91552E-03 Markov E=    -401.1612607     t=    29712.9
Qu       9161 E=     -402.1876846399 steps=  964 RMS= 0.74067E-03 Markov E=    -401.1612607     t=    29716.5
Qu       9162 E=     -392.6744949354 steps=  689 RMS= 0.96588E-03 Markov E=    -402.1876846     t=    29718.8
Qu       9163 E=     2082.6417086662 steps=  576 RMS= 0.96443E-03 Markov E=    -402.1876846     t=    29720.7
Qu       9164 E=     -393.4165219160 steps= 1165 RMS= 0.73828E-03 Markov E=    -402.1876846     t=    29725.0
Qu       9165 E=     -401.9007643729 steps=  678 RMS= 0.74313E-03 Markov E=    -402.1876846     t=    29727.2
Qu       9166 E=     -384.3766693357 steps=  880 RMS= 0.92710E-03 Markov E=    -401.9007644     t=    29730.5
Qu       9167 E=     -382.0559947851 steps=  577 RMS= 0.96631E-03 Markov E=    -401.9007644     t=    29732.3
Qu       9168 E=     -391.6255656071 steps=  745 RMS= 0.87680E-03 Markov E=    -401.9007644     t=    29734.9
Qu       9169 E=     2089.0230659155 steps=  589 RMS= 0.89890E-03 Markov E=    -401.9007644     t=    29736.9
Qu       9170 E=     -392.9098604360 steps=  436 RMS= 0.93029E-03 Markov E=    -401.9007644     t=    29738.1
Qu       9171 E=     -397.3136361920 steps=  893 RMS= 0.78704E-03 Markov E=    -401.9007644     t=    29741.5
Qu       9172 E=     -390.4135762169 steps=  523 RMS= 0.77742E-03 Markov E=    -401.9007644     t=    29743.1
Qu       9173 E=     -367.8793156951 steps=  556 RMS= 0.90793E-03 Markov E=    -401.9007644     t=    29744.9
Qu       9174 E=     -393.9509265654 steps=  527 RMS= 0.77416E-03 Markov E=    -401.9007644     t=    29746.5
Qu       9175 E=     -401.2729556509 steps=  835 RMS= 0.96042E-03 Markov E=    -401.9007644     t=    29749.5
Qu       9176 E=     -385.2352152378 steps=  559 RMS= 0.94156E-03 Markov E=    -401.2729557     t=    29751.3
Qu       9177 E=     -399.0822473902 steps=  366 RMS= 0.72237E-03 Markov E=    -401.2729557     t=    29752.3
Qu       9178 E=     -396.3479355233 steps=  767 RMS= 0.83143E-03 Markov E=    -401.2729557     t=    29754.9
Qu       9179 E=     -392.5277258946 steps=  985 RMS= 0.87978E-03 Markov E=    -401.2729557     t=    29758.6
Qu       9180 E=     -388.1004767604 steps=  665 RMS= 0.96072E-03 Markov E=    -401.2729557     t=    29760.8
Qu       9181 E=     -382.9030424037 steps=  884 RMS= 0.86148E-03 Markov E=    -401.2729557     t=    29763.8
Qu       9182 E=     -396.1442157303 steps= 1032 RMS= 0.91269E-03 Markov E=    -401.2729557     t=    29767.7
Qu       9183 E=     -383.3464984551 steps=  807 RMS= 0.85894E-03 Markov E=    -401.2729557     t=    29770.5
Qu       9184 E=     -398.1867405985 steps=  539 RMS= 0.95546E-03 Markov E=    -401.2729557     t=    29772.2
Qu       9185 E=     -400.4807838736 steps=  644 RMS= 0.97162E-03 Markov E=    -401.2729557     t=    29774.4
Qu       9186 E=     -400.4807692713 steps=  530 RMS= 0.81007E-03 Markov E=    -400.4807839     t=    29776.0
Qu       9187 E=     -400.6961563405 steps=  995 RMS= 0.68252E-03 Markov E=    -400.4807693     t=    29779.7
Qu       9188 E=     -392.7581741705 steps=  708 RMS= 0.96704E-03 Markov E=    -400.6961563     t=    29782.1
Qu       9189 E=     -401.3245981519 steps=  563 RMS= 0.91839E-03 Markov E=    -400.6961563     t=    29783.9
WARNING - Quench    9190  did not converge
Qu       9190 E=   602093.6511624001 steps=10000 RMS= 0.59197     Markov E=    -401.3245982     t=    29828.8
Qu       9191 E=     -393.1619919136 steps=  852 RMS= 0.89721E-03 Markov E=    -401.3245982     t=    29831.9
Qu       9192 E=     -383.8064354414 steps=  987 RMS= 0.79553E-03 Markov E=    -401.3245982     t=    29835.4
Qu       9193 E=     -375.8794175374 steps=  912 RMS= 0.74980E-03 Markov E=    -401.3245982     t=    29838.7
Qu       9194 E=     -398.8925207331 steps=  722 RMS= 0.98744E-03 Markov E=    -401.3245982     t=    29841.3
Qu       9195 E=     -396.7491390510 steps=  659 RMS= 0.81166E-03 Markov E=    -401.3245982     t=    29843.5
Qu       9196 E=     -396.5642178288 steps=  903 RMS= 0.58949E-03 Markov E=    -396.7491391     t=    29846.9
Qu       9197 E=     -399.9415032045 steps=  872 RMS= 0.94822E-03 Markov E=    -396.5642178     t=    29850.1
Qu       9198 E=     -399.9414346623 steps=  826 RMS= 0.86910E-03 Markov E=    -399.9415032     t=    29853.0
Qu       9199 E=     -396.2231849830 steps=  571 RMS= 0.74184E-03 Markov E=    -399.9414347     t=    29854.8
Qu       9200 E=     -395.5964682963 steps=  836 RMS= 0.80928E-03 Markov E=    -399.9414347     t=    29857.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu       9201 E=     -388.3576585047 steps=  752 RMS= 0.87410E-03 Markov E=    -399.9414347     t=    29860.5
Qu       9202 E=     -399.9415060152 steps=  411 RMS= 0.70737E-03 Markov E=    -399.9414347     t=    29861.6
Qu       9203 E=     -399.5191273918 steps=  460 RMS= 0.83703E-03 Markov E=    -399.9415060     t=    29862.9
Qu       9204 E=     -399.5194655600 steps=  464 RMS= 0.78662E-03 Markov E=    -399.5191274     t=    29864.3
Qu       9205 E=     -389.7598967701 steps= 1092 RMS= 0.96811E-03 Markov E=    -399.5194656     t=    29868.3
Qu       9206 E=     -399.5194585327 steps=  347 RMS= 0.97189E-03 Markov E=    -399.5194656     t=    29869.2
Qu       9207 E=     -399.5193361317 steps=  476 RMS= 0.95892E-03 Markov E=    -399.5194585     t=    29870.6
Qu       9208 E=     1585.9114024157 steps=  785 RMS= 0.96129E-03 Markov E=    -399.5193361     t=    29873.4
Qu       9209 E=     -398.8880080488 steps=  603 RMS= 0.74486E-03 Markov E=    -399.5193361     t=    29875.3
Qu       9210 E=     -399.6371162704 steps=  512 RMS= 0.76755E-03 Markov E=    -398.8880080     t=    29876.9
Qu       9211 E=     -390.1482854271 steps=  723 RMS= 0.59365E-03 Markov E=    -399.6371163     t=    29879.3
Qu       9212 E=     -395.6260923335 steps= 1170 RMS= 0.99801E-03 Markov E=    -399.6371163     t=    29883.7
Qu       9213 E=     -396.5463271150 steps=  571 RMS= 0.87031E-03 Markov E=    -399.6371163     t=    29885.5
Qu       9214 E=     -396.6593170156 steps=  492 RMS= 0.96988E-03 Markov E=    -399.6371163     t=    29887.0
WARNING - Quench    9215  did not converge
Qu       9215 E=   604868.4631515443 steps=10000 RMS= 0.11745E-01 Markov E=    -399.6371163     t=    29933.7
Qu       9216 E=     -396.2428591044 steps=  514 RMS= 0.95761E-03 Markov E=    -399.6371163     t=    29935.3
Qu       9217 E=     -399.6371165461 steps=  663 RMS= 0.88936E-03 Markov E=    -399.6371163     t=    29937.5
Qu       9218 E=     -398.3726282329 steps=  756 RMS= 0.79134E-03 Markov E=    -399.6371165     t=    29940.1
Qu       9219 E=     -399.6371396861 steps=  517 RMS= 0.93700E-03 Markov E=    -399.6371165     t=    29941.7
Qu       9220 E=     -399.6371040427 steps=  354 RMS= 0.92437E-03 Markov E=    -399.6371397     t=    29942.6
Qu       9221 E=     -399.6371189705 steps=  458 RMS= 0.90693E-03 Markov E=    -399.6371040     t=    29944.0
Qu       9222 E=     -389.0580007335 steps=  897 RMS= 0.98974E-03 Markov E=    -399.6371190     t=    29947.3
Qu       9223 E=     -389.2630534967 steps=  616 RMS= 0.97365E-03 Markov E=    -399.6371190     t=    29949.3
Qu       9224 E=     -395.4453196935 steps= 1114 RMS= 0.85558E-03 Markov E=    -399.6371190     t=    29953.3
Qu       9225 E=     -390.2329084130 steps=  447 RMS= 0.96392E-03 Markov E=    -399.6371190     t=    29954.6
WARNING - Quench    9226  did not converge
Qu       9226 E=   602811.5050929034 steps=10000 RMS= 0.31046     Markov E=    -399.6371190     t=    29999.8
Qu       9227 E=     -388.0781755674 steps= 1034 RMS= 0.89883E-03 Markov E=    -399.6371190     t=    30003.6
Qu       9228 E=     -391.4931161136 steps=  754 RMS= 0.82672E-03 Markov E=    -399.6371190     t=    30006.3
Qu       9229 E=     -399.6371454953 steps=  674 RMS= 0.85238E-03 Markov E=    -399.6371190     t=    30008.6
Qu       9230 E=     -399.6371264255 steps=  401 RMS= 0.92968E-03 Markov E=    -399.6371455     t=    30009.7
Qu       9231 E=     -399.0243046661 steps=  511 RMS= 0.94847E-03 Markov E=    -399.6371264     t=    30011.2
Qu       9232 E=     -388.9428442206 steps= 1195 RMS= 0.97056E-03 Markov E=    -399.6371264     t=    30015.8
Qu       9233 E=     -395.9257970932 steps=  658 RMS= 0.71255E-03 Markov E=    -399.6371264     t=    30018.0
Qu       9234 E=     -399.1721206302 steps=  743 RMS= 0.69067E-03 Markov E=    -399.6371264     t=    30020.6
Qu       9235 E=     -399.6648172603 steps=  459 RMS= 0.92277E-03 Markov E=    -399.1721206     t=    30021.9
Qu       9236 E=     -391.7127093693 steps=  494 RMS= 0.90523E-03 Markov E=    -399.6648173     t=    30023.4
Qu       9237 E=     -394.6137882508 steps=  488 RMS= 0.80815E-03 Markov E=    -399.6648173     t=    30024.8
Qu       9238 E=     -391.8726642438 steps=  455 RMS= 0.92188E-03 Markov E=    -399.6648173     t=    30026.2
Qu       9239 E=     -399.6648259440 steps=  538 RMS= 0.87341E-03 Markov E=    -399.6648173     t=    30027.8
Qu       9240 E=     -388.7025653760 steps=  838 RMS= 0.72082E-03 Markov E=    -399.6648259     t=    30030.9
Qu       9241 E=     -396.9820374768 steps=  382 RMS= 0.94572E-03 Markov E=    -399.6648259     t=    30031.9
Qu       9242 E=     -382.0880505212 steps=  877 RMS= 0.86857E-03 Markov E=    -399.6648259     t=    30035.2
Qu       9243 E=     -396.4008277137 steps=  502 RMS= 0.98683E-03 Markov E=    -399.6648259     t=    30036.7
Qu       9244 E=     -397.8814306902 steps=  516 RMS= 0.98622E-03 Markov E=    -399.6648259     t=    30038.2
Qu       9245 E=     -389.1488039727 steps= 1311 RMS= 0.85980E-03 Markov E=    -399.6648259     t=    30043.2
Qu       9246 E=     -399.6648224581 steps=  390 RMS= 0.89998E-03 Markov E=    -399.6648259     t=    30044.2
Qu       9247 E=     -399.6648318623 steps=  509 RMS= 0.97856E-03 Markov E=    -399.6648225     t=    30045.7
Qu       9248 E=     -394.5220610579 steps=  720 RMS= 0.85252E-03 Markov E=    -399.6648319     t=    30048.2
Qu       9249 E=     -399.6648139882 steps=  529 RMS= 0.99603E-03 Markov E=    -399.6648319     t=    30049.8
WARNING - Quench    9250  did not converge
Qu       9250 E=   602091.2608313437 steps=10000 RMS=  4.1872     Markov E=    -399.6648140     t=    30094.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu       9251 E=     -399.6647943151 steps=  323 RMS= 0.99090E-03 Markov E=    -399.6648140     t=    30095.2
Qu       9252 E=     -398.0006124125 steps=  360 RMS= 0.91681E-03 Markov E=    -399.6647943     t=    30096.1
Qu       9253 E=     -398.0006261927 steps=  373 RMS= 0.93120E-03 Markov E=    -398.0006124     t=    30097.1
Qu       9254 E=     -396.4168976644 steps=  767 RMS= 0.81911E-03 Markov E=    -398.0006262     t=    30099.9
Qu       9255 E=     -384.6398544363 steps=  917 RMS= 0.77429E-03 Markov E=    -396.4168977     t=    30103.1
Qu       9256 E=     -395.7406587210 steps=  831 RMS= 0.98688E-03 Markov E=    -396.4168977     t=    30106.2
Qu       9257 E=     -399.4113630009 steps=  742 RMS= 0.83383E-03 Markov E=    -395.7406587     t=    30108.7
Qu       9258 E=     -399.4114389400 steps=  465 RMS= 0.99282E-03 Markov E=    -399.4113630     t=    30110.1
Qu       9259 E=     -388.2005040095 steps= 1097 RMS= 0.80047E-03 Markov E=    -399.4114389     t=    30114.2
Qu       9260 E=     -397.7566421659 steps=  737 RMS= 0.68042E-03 Markov E=    -399.4114389     t=    30116.7
Qu       9261 E=     -399.7696853936 steps=  550 RMS= 0.95610E-03 Markov E=    -399.4114389     t=    30118.4
Qu       9262 E=     -400.0719411332 steps=  614 RMS= 0.94894E-03 Markov E=    -399.7696854     t=    30120.4
Qu       9263 E=     -397.4854213086 steps=  623 RMS= 0.95535E-03 Markov E=    -400.0719411     t=    30122.4
Qu       9264 E=     -400.0719420739 steps=  755 RMS= 0.59656E-03 Markov E=    -400.0719411     t=    30125.0
Qu       9265 E=     -400.0719396780 steps=  496 RMS= 0.98244E-03 Markov E=    -400.0719421     t=    30126.5
Qu       9266 E=     -396.4401185947 steps=  404 RMS= 0.87508E-03 Markov E=    -400.0719397     t=    30127.6
Qu       9267 E=     -392.1999546536 steps=  836 RMS= 0.83753E-03 Markov E=    -396.4401186     t=    30130.6
Qu       9268 E=     -385.1456080784 steps=  518 RMS= 0.68795E-03 Markov E=    -396.4401186     t=    30132.1
Qu       9269 E=     -396.4401366259 steps=  926 RMS= 0.86150E-03 Markov E=    -396.4401186     t=    30135.5
Qu       9270 E=     -386.2797431315 steps=  810 RMS= 0.92606E-03 Markov E=    -396.4401366     t=    30138.1
Qu       9271 E=     -401.4549154440 steps=  528 RMS= 0.88404E-03 Markov E=    -396.4401366     t=    30139.7
WARNING - Quench    9272  did not converge
Qu       9272 E=   429760.2849466911 steps=10000 RMS= 0.12422     Markov E=    -401.4549154     t=    30184.1
Qu       9273 E=   148644.0593592493 steps= 3805 RMS= 0.89092E-03 Markov E=    -401.4549154     t=    30200.9
Qu       9274 E=     -403.4226384263 steps=  608 RMS= 0.94014E-03 Markov E=    -401.4549154     t=    30202.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9275  did not converge
Qu       9275 E=   428792.9912171275 steps= 6819 RMS= 0.38410E-02 Markov E=    -403.4226384     t=    30234.1
Qu       9276 E=     -387.0942268669 steps=  786 RMS= 0.98525E-03 Markov E=    -403.4226384     t=    30236.9
Qu       9277 E=     -403.4226826167 steps=  578 RMS= 0.86705E-03 Markov E=    -403.4226384     t=    30238.7
Qu       9278 E=     -403.4226756880 steps=  576 RMS= 0.88285E-03 Markov E=    -403.4226826     t=    30240.5
Qu       9279 E=     -401.5518652844 steps= 1058 RMS= 0.87680E-03 Markov E=    -403.4226757     t=    30244.4
Qu       9280 E=     -398.2395438891 steps=  775 RMS= 0.77382E-03 Markov E=    -403.4226757     t=    30247.1
Qu       9281 E=     -403.9017456658 steps=  662 RMS= 0.89591E-03 Markov E=    -403.4226757     t=    30249.3
Qu       9282 E=     -404.1296556852 steps=  687 RMS= 0.74624E-03 Markov E=    -403.9017457     t=    30251.6
Qu       9283 E=     -404.1296479499 steps=  439 RMS= 0.90755E-03 Markov E=    -404.1296557     t=    30252.8
Qu       9284 E=     -395.8396612560 steps=  575 RMS= 0.99535E-03 Markov E=    -404.1296479     t=    30254.6
Qu       9285 E=     -401.4584372266 steps=  501 RMS= 0.97194E-03 Markov E=    -404.1296479     t=    30256.1
Qu       9286 E=     -404.6120845553 steps=  602 RMS= 0.74801E-03 Markov E=    -404.1296479     t=    30258.1
Qu       9287 E=     2112.2943876815 steps=  965 RMS= 0.75011E-03 Markov E=    -404.6120846     t=    30261.7
Qu       9288 E=     -404.6120729118 steps=  793 RMS= 0.73342E-03 Markov E=    -404.6120846     t=    30264.5
Qu       9289 E=     -404.6119490814 steps=  797 RMS= 0.96101E-03 Markov E=    -404.6120729     t=    30267.3
Qu       9290 E=     -404.6120542947 steps=  513 RMS= 0.73945E-03 Markov E=    -404.6119491     t=    30268.8
Qu       9291 E=     -396.4853419638 steps=  732 RMS= 0.73738E-03 Markov E=    -404.6120543     t=    30271.4
Qu       9292 E=     -394.9004520554 steps=  661 RMS= 0.76863E-03 Markov E=    -404.6120543     t=    30273.6
Qu       9293 E=     -398.2610200099 steps=  946 RMS= 0.78420E-03 Markov E=    -404.6120543     t=    30277.0
Qu       9294 E=     -385.0671697701 steps=  750 RMS= 0.99556E-03 Markov E=    -404.6120543     t=    30279.5
Qu       9295 E=     -403.7231549766 steps=  625 RMS= 0.86657E-03 Markov E=    -404.6120543     t=    30281.6
Qu       9296 E=     -400.0228710409 steps=  717 RMS= 0.85592E-03 Markov E=    -403.7231550     t=    30284.0
Qu       9297 E=     -403.7013476470 steps=  720 RMS= 0.91559E-03 Markov E=    -403.7231550     t=    30286.4
Qu       9298 E=     -403.7014003627 steps=  658 RMS= 0.93367E-03 Markov E=    -403.7013476     t=    30288.6
Qu       9299 E=     -403.7013972913 steps=  513 RMS= 0.96741E-03 Markov E=    -403.7014004     t=    30290.2
Qu       9300 E=     -403.7013727085 steps=  491 RMS= 0.92313E-03 Markov E=    -403.7013973     t=    30291.6
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       9301 E=     -403.7013401099 steps=  379 RMS= 0.93419E-03 Markov E=    -403.7013727     t=    30292.7
Qu       9302 E=     -403.7013653816 steps=  515 RMS= 0.97062E-03 Markov E=    -403.7013401     t=    30294.3
WARNING - Quench    9303  did not converge
Qu       9303 E=  1419927.9562658350 steps=10000 RMS= 0.91249     Markov E=    -403.7013654     t=    30339.1
Qu       9304 E=     -391.3327694268 steps=  864 RMS= 0.74629E-03 Markov E=    -403.7013654     t=    30342.3
Qu       9305 E=     -398.6847015832 steps=  526 RMS= 0.89834E-03 Markov E=    -403.7013654     t=    30343.9
Qu       9306 E=     -391.8204637910 steps=  445 RMS= 0.92620E-03 Markov E=    -403.7013654     t=    30345.2
Qu       9307 E=     -397.1633055247 steps=  768 RMS= 0.97404E-03 Markov E=    -403.7013654     t=    30347.8
Qu       9308 E=     -403.6687174342 steps=  827 RMS= 0.88693E-03 Markov E=    -403.7013654     t=    30350.7
Qu       9309 E=     -399.1869302402 steps=  507 RMS= 0.99933E-03 Markov E=    -403.6687174     t=    30352.3
Qu       9310 E=     -399.1866970558 steps=  559 RMS= 0.99017E-03 Markov E=    -399.1869302     t=    30354.0
Qu       9311 E=     -397.5041607670 steps=  749 RMS= 0.52618E-03 Markov E=    -399.1866971     t=    30356.5
WARNING - Quench    9312  did not converge
Qu       9312 E=   943535.7873784851 steps=10000 RMS=  3.0957     Markov E=    -399.1866971     t=    30400.0
Qu       9313 E=     -395.3508461559 steps=  763 RMS= 0.86288E-03 Markov E=    -399.1866971     t=    30402.7
Qu       9314 E=     -395.8628299864 steps=  846 RMS= 0.60102E-03 Markov E=    -399.1866971     t=    30405.7
Qu       9315 E=     -394.1166468647 steps=  735 RMS= 0.92430E-03 Markov E=    -395.8628300     t=    30408.2
Qu       9316 E=     -397.3654437033 steps=  936 RMS= 0.93561E-03 Markov E=    -395.8628300     t=    30411.6
Qu       9317 E=     -393.5661956202 steps=  438 RMS= 0.94451E-03 Markov E=    -397.3654437     t=    30412.8
Qu       9318 E=     -395.5128890409 steps=  692 RMS= 0.80535E-03 Markov E=    -397.3654437     t=    30415.0
WARNING - Quench    9319  did not converge
Qu       9319 E=   969651.9411005572 steps=10000 RMS= 0.87417     Markov E=    -397.3654437     t=    30458.2
Qu       9320 E=     -396.7051947472 steps=  714 RMS= 0.89624E-03 Markov E=    -397.3654437     t=    30460.6
Qu       9321 E=     -395.9763062515 steps=  724 RMS= 0.86277E-03 Markov E=    -396.7051947     t=    30463.0
Qu       9322 E=     -395.9764450866 steps=  474 RMS= 0.74347E-03 Markov E=    -395.9763063     t=    30464.4
Qu       9323 E=     -387.1709504276 steps=  690 RMS= 0.95588E-03 Markov E=    -395.9764451     t=    30466.6
Qu       9324 E=     -392.2747896983 steps=  865 RMS= 0.87059E-03 Markov E=    -395.9764451     t=    30469.6
Qu       9325 E=     -385.4768276364 steps=  570 RMS= 0.84093E-03 Markov E=    -395.9764451     t=    30471.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9326  did not converge
Qu       9326 E=  1639589.2707353470 steps= 7940 RMS= 0.10441E-01 Markov E=    -395.9764451     t=    30507.3
Qu       9327 E=     -399.4954755363 steps= 1319 RMS= 0.96950E-03 Markov E=    -395.9764451     t=    30512.4
Qu       9328 E=     -399.5950296620 steps=  610 RMS= 0.99276E-03 Markov E=    -399.4954755     t=    30514.4
Qu       9329 E=     -393.4564696577 steps=  899 RMS= 0.83994E-03 Markov E=    -399.5950297     t=    30517.7
Qu       9330 E=     -376.2184557460 steps=  897 RMS= 0.48614E-03 Markov E=    -399.5950297     t=    30520.8
Qu       9331 E=     -399.4954692044 steps=  647 RMS= 0.78723E-03 Markov E=    -399.5950297     t=    30522.9
Qu       9332 E=     -396.6057973481 steps=  874 RMS= 0.65734E-03 Markov E=    -399.4954692     t=    30526.1
Qu       9333 E=     -390.7930942727 steps=  877 RMS= 0.54422E-03 Markov E=    -399.4954692     t=    30529.2
Qu       9334 E=     -389.9814326657 steps=  727 RMS= 0.94308E-03 Markov E=    -399.4954692     t=    30531.7
Qu       9335 E=     -392.0919036019 steps=  773 RMS= 0.96013E-03 Markov E=    -399.4954692     t=    30534.4
Qu       9336 E=     -399.4954735404 steps=  452 RMS= 0.86673E-03 Markov E=    -399.4954692     t=    30535.7
Qu       9337 E=     -397.0862289743 steps=  786 RMS= 0.90244E-03 Markov E=    -399.4954735     t=    30538.5
Qu       9338 E=     -400.1066801762 steps=  894 RMS= 0.70713E-03 Markov E=    -399.4954735     t=    30541.8
Qu       9339 E=     -400.1066861640 steps=  972 RMS= 0.87569E-03 Markov E=    -400.1066802     t=    30545.4
Qu       9340 E=     -394.6380418162 steps=  673 RMS= 0.97107E-03 Markov E=    -400.1066862     t=    30547.7
Qu       9341 E=     2975.5080582057 steps=  988 RMS= 0.95104E-03 Markov E=    -400.1066862     t=    30551.3
Qu       9342 E=     -392.0350660259 steps=  724 RMS= 0.68696E-03 Markov E=    -400.1066862     t=    30553.8
Qu       9343 E=     -395.1018858480 steps=  505 RMS= 0.60887E-03 Markov E=    -400.1066862     t=    30555.3
Qu       9344 E=     -396.6414802322 steps=  706 RMS= 0.93529E-03 Markov E=    -400.1066862     t=    30557.8
Qu       9345 E=     -400.1066402195 steps=  674 RMS= 0.94894E-03 Markov E=    -400.1066862     t=    30560.0
Qu       9346 E=     -399.4954368502 steps=  718 RMS= 0.73067E-03 Markov E=    -400.1066402     t=    30562.5
Qu       9347 E=     2968.7838508506 steps=  677 RMS= 0.86508E-03 Markov E=    -399.4954369     t=    30564.8
Qu       9348 E=     2094.4685090773 steps= 1369 RMS= 0.82687E-03 Markov E=    -399.4954369     t=    30570.1
Qu       9349 E=     -399.6815969437 steps=  669 RMS= 0.85472E-03 Markov E=    -399.4954369     t=    30572.3
Qu       9350 E=     -399.6815648400 steps=  924 RMS= 0.91188E-03 Markov E=    -399.6815969     t=    30575.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       9351 E=     -392.6759874709 steps=  575 RMS= 0.93051E-03 Markov E=    -399.6815648     t=    30577.5
Qu       9352 E=     -400.2929225276 steps=  687 RMS= 0.64164E-03 Markov E=    -399.6815648     t=    30579.8
Qu       9353 E=     -400.2929115500 steps=  399 RMS= 0.97565E-03 Markov E=    -400.2929225     t=    30580.9
Qu       9354 E=     -400.1736431068 steps=  928 RMS= 0.76081E-03 Markov E=    -400.2929115     t=    30584.2
Qu       9355 E=     -382.5695817383 steps=  795 RMS= 0.75439E-03 Markov E=    -400.1736431     t=    30587.0
Qu       9356 E=     -394.9533109630 steps=  948 RMS= 0.83601E-03 Markov E=    -400.1736431     t=    30590.5
Qu       9357 E=     -400.1736941553 steps=  577 RMS= 0.86989E-03 Markov E=    -400.1736431     t=    30592.3
Qu       9358 E=     -388.8351251135 steps=  491 RMS= 0.77539E-03 Markov E=    -400.1736942     t=    30593.7
WARNING - Quench    9359  did not converge
Qu       9359 E=  1338435.5611895260 steps=10000 RMS=  4.0958     Markov E=    -400.1736942     t=    30638.2
Qu       9360 E=     -387.9347196611 steps=  476 RMS= 0.82927E-03 Markov E=    -400.1736942     t=    30639.6
Qu       9361 E=     -387.5631664898 steps= 1229 RMS= 0.97139E-03 Markov E=    -400.1736942     t=    30644.1
Qu       9362 E=     -386.3504189246 steps=  910 RMS= 0.68923E-03 Markov E=    -400.1736942     t=    30647.4
Qu       9363 E=     -400.1736864085 steps=  582 RMS= 0.90144E-03 Markov E=    -400.1736942     t=    30649.3
Qu       9364 E=     -396.3661548370 steps=  775 RMS= 0.99418E-03 Markov E=    -400.1736864     t=    30652.0
Qu       9365 E=     -387.3721264996 steps=  823 RMS= 0.76419E-03 Markov E=    -400.1736864     t=    30655.0
Qu       9366 E=     -397.0829824661 steps=  744 RMS= 0.90120E-03 Markov E=    -400.1736864     t=    30657.6
Qu       9367 E=     -400.1736940474 steps=  963 RMS= 0.68766E-03 Markov E=    -400.1736864     t=    30661.0
Qu       9368 E=     -390.0125352416 steps=  698 RMS= 0.98797E-03 Markov E=    -400.1736940     t=    30663.4
Qu       9369 E=     -397.2156995627 steps=  818 RMS= 0.87013E-03 Markov E=    -400.1736940     t=    30666.4
Qu       9370 E=     -374.3927358797 steps=  986 RMS= 0.80382E-03 Markov E=    -400.1736940     t=    30670.0
Qu       9371 E=     -386.9964132800 steps=  588 RMS= 0.89330E-03 Markov E=    -400.1736940     t=    30671.8
Qu       9372 E=     3275.5475351054 steps=  783 RMS= 0.73444E-03 Markov E=    -400.1736940     t=    30674.6
Qu       9373 E=     -382.1032944018 steps=  869 RMS= 0.99451E-03 Markov E=    -400.1736940     t=    30677.8
Qu       9374 E=     -399.9832092778 steps=  506 RMS= 0.92425E-03 Markov E=    -400.1736940     t=    30679.3
Qu       9375 E=     -399.9832157790 steps=  436 RMS= 0.75884E-03 Markov E=    -399.9832093     t=    30680.5
Qu       9376 E=     -394.4690174170 steps=  675 RMS= 0.86943E-03 Markov E=    -399.9832158     t=    30682.8
Qu       9377 E=     -385.7955845420 steps=  761 RMS= 0.88741E-03 Markov E=    -399.9832158     t=    30685.4
Qu       9378 E=     -396.8875210695 steps=  649 RMS= 0.97919E-03 Markov E=    -399.9832158     t=    30687.5
Qu       9379 E=     -381.7640544234 steps=  657 RMS= 0.99512E-03 Markov E=    -396.8875211     t=    30689.6
Qu       9380 E=     -395.9137847155 steps=  787 RMS= 0.88745E-03 Markov E=    -396.8875211     t=    30692.4
Qu       9381 E=     -391.7675502720 steps= 1006 RMS= 0.73193E-03 Markov E=    -395.9137847     t=    30696.1
Qu       9382 E=     -388.9926281757 steps=  594 RMS= 0.82356E-03 Markov E=    -391.7675503     t=    30698.0
Qu       9383 E=     -384.9988418356 steps=  491 RMS= 0.98172E-03 Markov E=    -391.7675503     t=    30699.5
WARNING - Quench    9384  did not converge
Qu       9384 E=   941810.3598047972 steps=10000 RMS=  1.0868     Markov E=    -391.7675503     t=    30742.9
Qu       9385 E=     -388.9987388142 steps=  905 RMS= 0.94270E-03 Markov E=    -391.7675503     t=    30746.1
Qu       9386 E=     -388.9927110203 steps=  486 RMS= 0.72258E-03 Markov E=    -391.7675503     t=    30747.5
Qu       9387 E=     -391.3006030779 steps=  586 RMS= 0.92288E-03 Markov E=    -391.7675503     t=    30749.4
Qu       9388 E=     -386.6815248870 steps=  632 RMS= 0.86491E-03 Markov E=    -391.7675503     t=    30751.4
WARNING - Quench    9389  did not converge
Qu       9389 E=   966838.6535459498 steps=10000 RMS=  1.8263     Markov E=    -391.7675503     t=    30796.1
Qu       9390 E=     -378.2301466390 steps= 1004 RMS= 0.97297E-03 Markov E=    -391.7675503     t=    30799.6
Qu       9391 E=     -391.7673876923 steps=  640 RMS= 0.90921E-03 Markov E=    -391.7675503     t=    30801.7
Qu       9392 E=     -391.3007445990 steps= 1064 RMS= 0.81422E-03 Markov E=    -391.7673877     t=    30805.6
Qu       9393 E=     -378.4709335800 steps=  830 RMS= 0.91428E-03 Markov E=    -391.3007446     t=    30808.4
Qu       9394 E=     -390.1190378125 steps=  785 RMS= 0.84055E-03 Markov E=    -391.3007446     t=    30811.1
Qu       9395 E=     -387.1800674012 steps=  713 RMS= 0.95947E-03 Markov E=    -391.3007446     t=    30813.6
Qu       9396 E=     -390.9058132090 steps=  752 RMS= 0.83149E-03 Markov E=    -387.1800674     t=    30816.2
Qu       9397 E=     -393.0475175682 steps=  602 RMS= 0.81991E-03 Markov E=    -390.9058132     t=    30818.1
Qu       9398 E=     -389.9783210325 steps=  989 RMS= 0.68641E-03 Markov E=    -393.0475176     t=    30821.8
Qu       9399 E=     -390.8871108534 steps=  670 RMS= 0.84580E-03 Markov E=    -393.0475176     t=    30824.1
Qu       9400 E=     -386.0908195691 steps=  777 RMS= 0.98096E-03 Markov E=    -390.8871109     t=    30826.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9401  did not converge
Qu       9401 E=  3832188.0850187490 steps= 6758 RMS= 0.70809E-01 Markov E=    -390.8871109     t=    30856.7
Qu       9402 E=     -393.1536254042 steps=  882 RMS= 0.86532E-03 Markov E=    -390.8871109     t=    30859.8
Qu       9403 E=     -393.1123873363 steps=  769 RMS= 0.97854E-03 Markov E=    -393.1536254     t=    30862.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9404  did not converge
Qu       9404 E=   943523.1661298353 steps= 9811 RMS= 0.50732E-02 Markov E=    -393.1123873     t=    30906.3
Qu       9405 E=     -397.5715533423 steps=  683 RMS= 0.90961E-03 Markov E=    -393.1123873     t=    30908.6
Qu       9406 E=     -390.2673897977 steps= 1111 RMS= 0.96501E-03 Markov E=    -397.5715533     t=    30912.7
Qu       9407 E=     -400.1146421570 steps=  625 RMS= 0.98795E-03 Markov E=    -397.5715533     t=    30914.7
Qu       9408 E=     -392.1288384363 steps= 1155 RMS= 0.97115E-03 Markov E=    -400.1146422     t=    30919.1
Qu       9409 E=     -382.0307113437 steps=  690 RMS= 0.91915E-03 Markov E=    -400.1146422     t=    30921.3
Qu       9410 E=     -390.2844441007 steps=  699 RMS= 0.68023E-03 Markov E=    -400.1146422     t=    30923.7
Qu       9411 E=     -401.2971077746 steps=  430 RMS= 0.91918E-03 Markov E=    -400.1146422     t=    30924.9
Qu       9412 E=     -401.2972731757 steps=  499 RMS= 0.98279E-03 Markov E=    -401.2971078     t=    30926.3
Qu       9413 E=     -395.6563684679 steps=  576 RMS= 0.90540E-03 Markov E=    -401.2972732     t=    30928.2
WARNING - Quench    9414  did not converge
Qu       9414 E=   917565.7175932592 steps=10000 RMS=  1.1506     Markov E=    -401.2972732     t=    30971.9
WARNING - Quench    9415  did not converge
Qu       9415 E=  1032928.4914534790 steps=10000 RMS= 0.17352     Markov E=    -401.2972732     t=    31015.9
Qu       9416 E=     -401.2971652214 steps=  651 RMS= 0.88656E-03 Markov E=    -401.2972732     t=    31018.1
Qu       9417 E=     -400.1143445368 steps=  808 RMS= 0.94271E-03 Markov E=    -401.2971652     t=    31020.9
Qu       9418 E=     -400.1146760584 steps=  765 RMS= 0.68921E-03 Markov E=    -400.1143445     t=    31023.6
Qu       9419 E=     -394.4946671388 steps=  601 RMS= 0.71972E-03 Markov E=    -400.1146761     t=    31025.6
Qu       9420 E=     -399.4693405095 steps=  779 RMS= 0.96123E-03 Markov E=    -400.1146761     t=    31028.3
Qu       9421 E=     -389.7783331508 steps=  807 RMS= 0.88756E-03 Markov E=    -399.4693405     t=    31031.1
Qu       9422 E=     -399.4693765004 steps=  707 RMS= 0.86039E-03 Markov E=    -399.4693405     t=    31033.5
Qu       9423 E=     -389.7916429149 steps= 1408 RMS= 0.93619E-03 Markov E=    -399.4693765     t=    31039.1
Qu       9424 E=     -391.7061571452 steps=  907 RMS= 0.91533E-03 Markov E=    -399.4693765     t=    31042.4
Qu       9425 E=   145917.7512634063 steps= 5244 RMS= 0.92707E-03 Markov E=    -399.4693765     t=    31065.4
Qu       9426 E=     -386.9386383036 steps=  675 RMS= 0.99435E-03 Markov E=    -399.4693765     t=    31067.6
Qu       9427 E=     -398.2681513776 steps= 1093 RMS= 0.96395E-03 Markov E=    -399.4693765     t=    31071.7
Qu       9428 E=     -398.2170385612 steps= 1062 RMS= 0.85482E-03 Markov E=    -399.4693765     t=    31075.7
Qu       9429 E=     -394.5785769170 steps=  855 RMS= 0.74272E-03 Markov E=    -399.4693765     t=    31078.8
Qu       9430 E=     2976.6155441825 steps=  783 RMS= 0.94919E-03 Markov E=    -399.4693765     t=    31081.5
Qu       9431 E=     -392.7388769082 steps=  983 RMS= 0.93799E-03 Markov E=    -399.4693765     t=    31085.2
Qu       9432 E=     -390.5583200208 steps=  998 RMS= 0.91496E-03 Markov E=    -399.4693765     t=    31088.9
Qu       9433 E=     -388.6103567106 steps=  822 RMS= 0.65252E-03 Markov E=    -399.4693765     t=    31091.8
Qu       9434 E=     -378.0367911766 steps=  830 RMS= 0.77074E-03 Markov E=    -399.4693765     t=    31094.4
Qu       9435 E=     -379.3222070116 steps=  772 RMS= 0.81006E-03 Markov E=    -399.4693765     t=    31097.1
Qu       9436 E=     -393.5113516005 steps=  940 RMS= 0.96750E-03 Markov E=    -399.4693765     t=    31100.7
Qu       9437 E=     -396.8041761206 steps= 1035 RMS= 0.93379E-03 Markov E=    -399.4693765     t=    31104.5
Qu       9438 E=     -389.3829714274 steps=  665 RMS= 0.84532E-03 Markov E=    -396.8041761     t=    31106.7
Qu       9439 E=     -391.5330438305 steps=  780 RMS= 0.91990E-03 Markov E=    -396.8041761     t=    31109.4
Qu       9440 E=     -394.8581669218 steps=  614 RMS= 0.76163E-03 Markov E=    -396.8041761     t=    31111.4
Qu       9441 E=     2101.0584038810 steps=  729 RMS= 0.98558E-03 Markov E=    -396.8041761     t=    31113.8
Qu       9442 E=     -386.7224641516 steps=  871 RMS= 0.95891E-03 Markov E=    -396.8041761     t=    31116.9
Qu       9443 E=     -399.8169662238 steps=  650 RMS= 0.86430E-03 Markov E=    -396.8041761     t=    31119.0
Qu       9444 E=     -394.5921300018 steps=  679 RMS= 0.89741E-03 Markov E=    -399.8169662     t=    31121.3
Qu       9445 E=     -397.9519253655 steps=  587 RMS= 0.95022E-03 Markov E=    -399.8169662     t=    31123.2
WARNING - Quench    9446  did not converge
Qu       9446 E=  1927436.6138025680 steps=10000 RMS= 0.62622E-01 Markov E=    -399.8169662     t=    31167.8
Qu       9447 E=     -394.7016549922 steps=  574 RMS= 0.99997E-03 Markov E=    -399.8169662     t=    31169.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9448  did not converge
Qu       9448 E=   418894.2385342427 steps= 8103 RMS= 0.53029E-02 Markov E=    -399.8169662     t=    31206.3
Qu       9449 E=     -400.3516540830 steps=  768 RMS= 0.81458E-03 Markov E=    -399.8169662     t=    31209.0
Qu       9450 E=     -400.3516695465 steps=  678 RMS= 0.82161E-03 Markov E=    -400.3516541     t=    31211.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       9451 E=     -399.8175462281 steps=  634 RMS= 0.89509E-03 Markov E=    -400.3516695     t=    31213.4
Qu       9452 E=     -399.8175728385 steps=  717 RMS= 0.90305E-03 Markov E=    -399.8175462     t=    31215.8
Qu       9453 E=     -398.8709641318 steps=  702 RMS= 0.77329E-03 Markov E=    -399.8175728     t=    31218.2
Qu       9454 E=     -399.8175433559 steps=  504 RMS= 0.98239E-03 Markov E=    -399.8175728     t=    31219.7
Qu       9455 E=     -399.6099277221 steps=  905 RMS= 0.74247E-03 Markov E=    -399.8175434     t=    31223.1
Qu       9456 E=     -398.8707618010 steps=  847 RMS= 0.68999E-03 Markov E=    -399.6099277     t=    31226.1
Qu       9457 E=     -399.6098564789 steps=  572 RMS= 0.96796E-03 Markov E=    -398.8707618     t=    31227.9
Qu       9458 E=     -399.6099137405 steps=  741 RMS= 0.81734E-03 Markov E=    -399.6098565     t=    31230.4
Qu       9459 E=     -398.8708693690 steps=  598 RMS= 0.98016E-03 Markov E=    -399.6099137     t=    31232.4
Qu       9460 E=     -399.6099049433 steps=  560 RMS= 0.76660E-03 Markov E=    -399.6099137     t=    31234.1
Qu       9461 E=     -397.4902237626 steps=  885 RMS= 0.76486E-03 Markov E=    -399.6099049     t=    31237.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9462  did not converge
Qu       9462 E=  1071499.7833982900 steps= 9738 RMS= 0.10058E-01 Markov E=    -399.6099049     t=    31281.2
Qu       9463 E=     -399.6098719794 steps=  646 RMS= 0.78471E-03 Markov E=    -399.6099049     t=    31283.3
Qu       9464 E=     -399.3215551034 steps=  695 RMS= 0.92146E-03 Markov E=    -399.6098720     t=    31285.6
Qu       9465 E=     -399.3217295129 steps=  473 RMS= 0.92912E-03 Markov E=    -399.3215551     t=    31287.0
WARNING - Quench    9466  did not converge
Qu       9466 E=  1169065.3006587310 steps=10000 RMS=  2.2701     Markov E=    -399.3217295     t=    31331.7
Qu       9467 E=     -397.8121599262 steps=  718 RMS= 0.80644E-03 Markov E=    -399.3217295     t=    31334.1
Qu       9468 E=     -397.0609437555 steps=  791 RMS= 0.98913E-03 Markov E=    -397.8121599     t=    31336.9
Qu       9469 E=     -397.8123043912 steps=  562 RMS= 0.91883E-03 Markov E=    -397.8121599     t=    31338.6
Qu       9470 E=     -396.4045210473 steps=  606 RMS= 0.74800E-03 Markov E=    -397.8123044     t=    31340.6
Qu       9471 E=     -396.4044983657 steps=  828 RMS= 0.96627E-03 Markov E=    -396.4045210     t=    31343.6
Qu       9472 E=     -392.7283025485 steps=  984 RMS= 0.74782E-03 Markov E=    -396.4044984     t=    31347.3
Qu       9473 E=     -387.1557253349 steps=  848 RMS= 0.82427E-03 Markov E=    -396.4044984     t=    31350.3
Qu       9474 E=     -390.8324965105 steps=  612 RMS= 0.97345E-03 Markov E=    -396.4044984     t=    31352.4
Qu       9475 E=     -393.4302249073 steps= 1069 RMS= 0.73272E-03 Markov E=    -396.4044984     t=    31356.4
Qu       9476 E=     -393.3221691762 steps=  717 RMS= 0.64307E-03 Markov E=    -396.4044984     t=    31358.9
Qu       9477 E=     -396.4044883514 steps=  714 RMS= 0.91380E-03 Markov E=    -396.4044984     t=    31361.4
Qu       9478 E=     -396.4044378262 steps=  737 RMS= 0.77442E-03 Markov E=    -396.4044884     t=    31363.9
Qu       9479 E=     -396.4042447532 steps=  853 RMS= 0.85373E-03 Markov E=    -396.4044378     t=    31367.1
Qu       9480 E=     1924.1170009124 steps=  970 RMS= 0.89143E-03 Markov E=    -396.4042448     t=    31370.7
Qu       9481 E=     -387.8536671071 steps=  452 RMS= 0.79282E-03 Markov E=    -396.4042448     t=    31372.0
Qu       9482 E=     -388.8876402117 steps=  665 RMS= 0.99945E-03 Markov E=    -396.4042448     t=    31374.1
WARNING - Quench    9483  did not converge
Qu       9483 E=  1068190.2583895040 steps=10000 RMS= 0.66579E-01 Markov E=    -396.4042448     t=    31417.7
Qu       9484 E=     -390.6258879617 steps=  526 RMS= 0.73806E-03 Markov E=    -396.4042448     t=    31419.3
Qu       9485 E=     -397.4358148598 steps=  640 RMS= 0.88424E-03 Markov E=    -396.4042448     t=    31421.4
Qu       9486 E=     -397.4343906226 steps= 1019 RMS= 0.58879E-03 Markov E=    -397.4358149     t=    31425.2
Qu       9487 E=     -396.4087399582 steps= 1084 RMS= 0.76204E-03 Markov E=    -397.4343906     t=    31429.2
Qu       9488 E=     -385.8826141428 steps= 1030 RMS= 0.90676E-03 Markov E=    -397.4343906     t=    31433.0
Qu       9489 E=     -398.9713962135 steps=  770 RMS= 0.74490E-03 Markov E=    -397.4343906     t=    31435.7
Qu       9490 E=     -399.2721815996 steps=  821 RMS= 0.94977E-03 Markov E=    -398.9713962     t=    31438.6
Qu       9491 E=     -383.7356658290 steps=  847 RMS= 0.73967E-03 Markov E=    -399.2721816     t=    31441.5
Qu       9492 E=     -394.7020950722 steps= 1002 RMS= 0.83159E-03 Markov E=    -399.2721816     t=    31445.2
Qu       9493 E=     -394.9584634961 steps=  846 RMS= 0.98735E-03 Markov E=    -399.2721816     t=    31448.1
Qu       9494 E=     -399.2721319090 steps=  510 RMS= 0.99275E-03 Markov E=    -399.2721816     t=    31449.6
Qu       9495 E=     -395.8396156865 steps=  692 RMS= 0.99895E-03 Markov E=    -399.2721319     t=    31451.9
Qu       9496 E=     -395.9792420316 steps=  712 RMS= 0.66004E-03 Markov E=    -399.2721319     t=    31454.3
Qu       9497 E=     -388.7575320203 steps=  855 RMS= 0.75194E-03 Markov E=    -399.2721319     t=    31457.3
Qu       9498 E=     -395.8396531981 steps=  615 RMS= 0.92461E-03 Markov E=    -399.2721319     t=    31459.2
Qu       9499 E=     -391.8480491377 steps=  624 RMS= 0.97417E-03 Markov E=    -399.2721319     t=    31461.3
Qu       9500 E=     -398.2540530298 steps=  706 RMS= 0.73959E-03 Markov E=    -399.2721319     t=    31463.7
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       9501 E=     -398.2540683409 steps=  543 RMS= 0.96463E-03 Markov E=    -398.2540530     t=    31465.4
Qu       9502 E=     -382.6773009441 steps= 1074 RMS= 0.91087E-03 Markov E=    -398.2540683     t=    31469.4
Qu       9503 E=     -395.2238675432 steps=  665 RMS= 0.77854E-03 Markov E=    -398.2540683     t=    31471.7
Qu       9504 E=     -392.0676006429 steps=  795 RMS= 0.75283E-03 Markov E=    -398.2540683     t=    31474.5
Qu       9505 E=     -398.2540051974 steps=  702 RMS= 0.80498E-03 Markov E=    -398.2540683     t=    31477.0
Qu       9506 E=     -385.6182791244 steps=  735 RMS= 0.79974E-03 Markov E=    -398.2540052     t=    31479.5
Qu       9507 E=     -399.2866351305 steps=  905 RMS= 0.97616E-03 Markov E=    -398.2540052     t=    31482.7
Qu       9508 E=     -378.7654209139 steps= 1011 RMS= 0.84111E-03 Markov E=    -399.2866351     t=    31486.1
Qu       9509 E=     -392.8990636909 steps=  690 RMS= 0.94153E-03 Markov E=    -399.2866351     t=    31488.5
Qu       9510 E=     -397.0778053215 steps=  572 RMS= 0.90541E-03 Markov E=    -392.8990637     t=    31490.3
Qu       9511 E=     -394.6167016744 steps=  505 RMS= 0.99206E-03 Markov E=    -397.0778053     t=    31491.9
Qu       9512 E=     -397.0778168377 steps=  583 RMS= 0.96763E-03 Markov E=    -397.0778053     t=    31493.8
Qu       9513 E=     -379.9185805637 steps=  513 RMS= 0.94245E-03 Markov E=    -397.0778168     t=    31495.4
Qu       9514 E=     -393.5054956764 steps=  746 RMS= 0.82566E-03 Markov E=    -397.0778168     t=    31497.9
Qu       9515 E=     -396.1344120547 steps=  778 RMS= 0.77002E-03 Markov E=    -397.0778168     t=    31500.7
Qu       9516 E=     -389.3155510765 steps=  927 RMS= 0.72748E-03 Markov E=    -397.0778168     t=    31504.1
Qu       9517 E=     -393.8492213620 steps=  715 RMS= 0.95675E-03 Markov E=    -397.0778168     t=    31506.6
Qu       9518 E=     -393.2895488887 steps=  790 RMS= 0.69422E-03 Markov E=    -397.0778168     t=    31509.4
Qu       9519 E=     -397.0778534755 steps=  492 RMS= 0.99320E-03 Markov E=    -397.0778168     t=    31510.9
Qu       9520 E=     -381.8949936495 steps= 1265 RMS= 0.79748E-03 Markov E=    -397.0778535     t=    31515.7
Qu       9521 E=     -396.0539670680 steps=  969 RMS= 0.72449E-03 Markov E=    -397.0778535     t=    31519.2
Qu       9522 E=     -393.7925011439 steps=  678 RMS= 0.95365E-03 Markov E=    -397.0778535     t=    31521.4
Qu       9523 E=     -388.2725773009 steps=  567 RMS= 0.85881E-03 Markov E=    -393.7925011     t=    31523.1
Qu       9524 E=     -388.4256256771 steps=  680 RMS= 0.98794E-03 Markov E=    -393.7925011     t=    31525.4
Qu       9525 E=     -397.2929137210 steps=  623 RMS= 0.87001E-03 Markov E=    -393.7925011     t=    31527.4
Qu       9526 E=     5466.8609183216 steps=  958 RMS= 0.97749E-03 Markov E=    -397.2929137     t=    31530.8
Qu       9527 E=     -399.5178273574 steps=  626 RMS= 0.89399E-03 Markov E=    -397.2929137     t=    31532.9
Qu       9528 E=     -399.5179952737 steps=  762 RMS= 0.81411E-03 Markov E=    -399.5178274     t=    31535.5
Qu       9529 E=     -399.5178904279 steps=  629 RMS= 0.98546E-03 Markov E=    -399.5179953     t=    31537.6
Qu       9530 E=     3306.8837112616 steps=  668 RMS= 0.78080E-03 Markov E=    -399.5178904     t=    31539.8
Qu       9531 E=     -402.0397313376 steps=  913 RMS= 0.93435E-03 Markov E=    -399.5178904     t=    31543.1
Qu       9532 E=     -379.4722758356 steps=  638 RMS= 0.92904E-03 Markov E=    -402.0397313     t=    31545.2
Qu       9533 E=     -397.4686331163 steps=  719 RMS= 0.82613E-03 Markov E=    -402.0397313     t=    31547.6
Qu       9534 E=     -379.5152611745 steps= 1251 RMS= 0.84404E-03 Markov E=    -402.0397313     t=    31552.1
Qu       9535 E=     -402.0397033773 steps=  628 RMS= 0.92333E-03 Markov E=    -402.0397313     t=    31554.1
Qu       9536 E=     -391.6995172394 steps= 1018 RMS= 0.82620E-03 Markov E=    -402.0397034     t=    31557.8
Qu       9537 E=     -381.6394256467 steps= 1163 RMS= 0.96614E-03 Markov E=    -402.0397034     t=    31562.0
WARNING - Quench    9538  did not converge
Qu       9538 E=  1458524.6116628870 steps=10000 RMS=  1.6699     Markov E=    -402.0397034     t=    31608.2
Qu       9539 E=     -394.3921645473 steps=  713 RMS= 0.89088E-03 Markov E=    -402.0397034     t=    31610.7
Qu       9540 E=     -402.0397425435 steps=  839 RMS= 0.66500E-03 Markov E=    -402.0397034     t=    31613.6
WARNING - Quench    9541  did not converge
Qu       9541 E=  1419916.9587701080 steps=10000 RMS= 0.69944E-01 Markov E=    -402.0397425     t=    31658.9
Qu       9542 E=     -402.0394420949 steps= 1130 RMS= 0.88864E-03 Markov E=    -402.0397425     t=    31663.1
Qu       9543 E=     -399.4130649369 steps=  774 RMS= 0.96358E-03 Markov E=    -402.0394421     t=    31666.0
Qu       9544 E=     -399.4129576967 steps=  465 RMS= 0.94044E-03 Markov E=    -399.4130649     t=    31667.3
Qu       9545 E=     -387.2549087372 steps=  805 RMS= 0.86590E-03 Markov E=    -399.4129577     t=    31670.2
Qu       9546 E=     -396.1919136210 steps=  935 RMS= 0.96441E-03 Markov E=    -399.4129577     t=    31673.7
Qu       9547 E=     -394.2903819294 steps=  689 RMS= 0.70028E-03 Markov E=    -396.1919136     t=    31676.0
Qu       9548 E=     -395.1855483495 steps=  977 RMS= 0.64539E-03 Markov E=    -396.1919136     t=    31679.6
WARNING - Quench    9549  did not converge
Qu       9549 E=  1006106.9634190100 steps=10000 RMS=  1.3582     Markov E=    -396.1919136     t=    31723.2
Qu       9550 E=     -394.1666582996 steps=  704 RMS= 0.97604E-03 Markov E=    -396.1919136     t=    31725.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu       9551 E=     -395.7087081509 steps=  960 RMS= 0.88053E-03 Markov E=    -396.1919136     t=    31729.1
Qu       9552 E=     -394.4320181112 steps=  675 RMS= 0.98588E-03 Markov E=    -396.1919136     t=    31731.3
Qu       9553 E=     -380.3520680907 steps= 1000 RMS= 0.99361E-03 Markov E=    -396.1919136     t=    31735.1
Qu       9554 E=     -385.0709182316 steps=  702 RMS= 0.93549E-03 Markov E=    -396.1919136     t=    31737.5
Qu       9555 E=     -396.1919001423 steps=  526 RMS= 0.96035E-03 Markov E=    -396.1919136     t=    31739.2
Qu       9556 E=     -389.7859479369 steps= 1112 RMS= 0.85913E-03 Markov E=    -396.1919001     t=    31743.4
WARNING - Quench    9557  did not converge
Qu       9557 E=   969217.2988085750 steps=10000 RMS= 0.62717     Markov E=    -396.1919001     t=    31787.8
Qu       9558 E=     -390.7604210738 steps= 1119 RMS= 0.77749E-03 Markov E=    -396.1919001     t=    31791.9
WARNING - Quench    9559  did not converge
Qu       9559 E=  1011019.7036900090 steps=10000 RMS= 0.43800     Markov E=    -396.1919001     t=    31836.9
Qu       9560 E=     -392.4976975541 steps=  610 RMS= 0.68303E-03 Markov E=    -396.1919001     t=    31838.9
Qu       9561 E=     -396.1918813881 steps=  661 RMS= 0.84786E-03 Markov E=    -396.1919001     t=    31841.2
Qu       9562 E=     -386.9394957971 steps=  549 RMS= 0.89443E-03 Markov E=    -396.1918814     t=    31842.9
Qu       9563 E=     -387.8978738796 steps=  643 RMS= 0.94605E-03 Markov E=    -396.1918814     t=    31845.1
Qu       9564 E=     -396.2633910912 steps=  498 RMS= 0.91178E-03 Markov E=    -396.1918814     t=    31846.6
Qu       9565 E=     -388.0717687552 steps= 1200 RMS= 0.88286E-03 Markov E=    -396.2633911     t=    31851.2
Qu       9566 E=     -386.4081023359 steps=  790 RMS= 0.83952E-03 Markov E=    -396.2633911     t=    31853.9
Qu       9567 E=     -396.0862049022 steps=  793 RMS= 0.79716E-03 Markov E=    -396.2633911     t=    31856.8
Qu       9568 E=     -394.2406125240 steps=  555 RMS= 0.92671E-03 Markov E=    -396.0862049     t=    31858.5
Qu       9569 E=     -397.0299698087 steps=  783 RMS= 0.88021E-03 Markov E=    -394.2406125     t=    31861.3
Qu       9570 E=     -394.7385817513 steps=  986 RMS= 0.64882E-03 Markov E=    -397.0299698     t=    31864.8
Qu       9571 E=     -376.1617659506 steps=  871 RMS= 0.76025E-03 Markov E=    -397.0299698     t=    31867.9
Qu       9572 E=     -395.5060734983 steps=  825 RMS= 0.97221E-03 Markov E=    -397.0299698     t=    31870.8
Qu       9573 E=     -397.4061255465 steps=  888 RMS= 0.95387E-03 Markov E=    -397.0299698     t=    31873.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9574  did not converge
Qu       9574 E=   389029.3215866582 steps= 6838 RMS= 0.23265E-02 Markov E=    -397.4061255     t=    31904.7
Qu       9575 E=     -391.8100582141 steps=  791 RMS= 0.96579E-03 Markov E=    -397.4061255     t=    31907.5
Qu       9576 E=     -390.6529794105 steps=  634 RMS= 0.85846E-03 Markov E=    -397.4061255     t=    31909.6
Qu       9577 E=     -387.5983176302 steps=  941 RMS= 0.73212E-03 Markov E=    -397.4061255     t=    31913.0
Qu       9578 E=     -382.9522039782 steps=  770 RMS= 0.59716E-03 Markov E=    -397.4061255     t=    31915.7
Qu       9579 E=     -393.6649160958 steps=  591 RMS= 0.99761E-03 Markov E=    -397.4061255     t=    31917.6
Qu       9580 E=     -393.1274283335 steps=  704 RMS= 0.80645E-03 Markov E=    -397.4061255     t=    31920.0
Qu       9581 E=     -397.4061723492 steps=  680 RMS= 0.86405E-03 Markov E=    -397.4061255     t=    31922.3
Qu       9582 E=     -397.0927823180 steps=  818 RMS= 0.62832E-03 Markov E=    -397.4061723     t=    31925.3
Qu       9583 E=     -397.4262797616 steps=  702 RMS= 0.87715E-03 Markov E=    -397.0927823     t=    31927.7
Qu       9584 E=     -398.4937678767 steps=  978 RMS= 0.94570E-03 Markov E=    -397.4262798     t=    31931.3
Qu       9585 E=     -395.9000324173 steps=  808 RMS= 0.95541E-03 Markov E=    -398.4937679     t=    31934.1
Qu       9586 E=     -396.0934725895 steps=  724 RMS= 0.84682E-03 Markov E=    -398.4937679     t=    31936.6
Qu       9587 E=     -398.4532270919 steps=  795 RMS= 0.88804E-03 Markov E=    -398.4937679     t=    31939.4
Qu       9588 E=     -397.3341660102 steps=  794 RMS= 0.71035E-03 Markov E=    -398.4937679     t=    31942.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9589  did not converge
Qu       9589 E=   373940.1984291952 steps= 9741 RMS= 0.47773E-02 Markov E=    -398.4937679     t=    31986.7
Qu       9590 E=     -387.8394700407 steps=  770 RMS= 0.85386E-03 Markov E=    -398.4937679     t=    31989.3
Qu       9591 E=     -396.6194926657 steps=  844 RMS= 0.90648E-03 Markov E=    -398.4937679     t=    31992.3
Qu       9592 E=     3324.5484075270 steps=  867 RMS= 0.78693E-03 Markov E=    -398.4937679     t=    31995.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9593  did not converge
Qu       9593 E=  1671640.4301935350 steps= 8875 RMS= 0.28195E-01 Markov E=    -398.4937679     t=    32036.6
Qu       9594 E=     -398.4937212375 steps=  710 RMS= 0.85266E-03 Markov E=    -398.4937679     t=    32039.1
Qu       9595 E=     -391.3532877376 steps=  471 RMS= 0.85739E-03 Markov E=    -398.4937212     t=    32040.5
Qu       9596 E=     -399.3179374827 steps=  818 RMS= 0.84334E-03 Markov E=    -398.4937212     t=    32043.5
Qu       9597 E=     -398.3891901900 steps=  868 RMS= 0.89429E-03 Markov E=    -399.3179375     t=    32046.7
Qu       9598 E=     -399.3179852726 steps=  864 RMS= 0.94654E-03 Markov E=    -399.3179375     t=    32049.8
Qu       9599 E=     -399.3620558105 steps=  990 RMS= 0.99980E-03 Markov E=    -399.3179853     t=    32053.5
Qu       9600 E=     -402.0495023029 steps= 1014 RMS= 0.86211E-03 Markov E=    -399.3620558     t=    32057.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   65.4862 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9601  did not converge
Qu       9601 E=   404219.8114742731 steps= 8628 RMS= 0.29084E-02 Markov E=    -402.0495023     t=    32095.9
Qu       9602 E=     -396.0964835764 steps= 1148 RMS= 0.82772E-03 Markov E=    -402.0495023     t=    32100.1
Qu       9603 E=     -402.0495080513 steps=  965 RMS= 0.93788E-03 Markov E=    -402.0495023     t=    32103.7
Qu       9604 E=     -381.5663297408 steps=  809 RMS= 0.86398E-03 Markov E=    -402.0495081     t=    32106.4
Qu       9605 E=     -400.7028934696 steps= 1101 RMS= 0.99327E-03 Markov E=    -402.0495081     t=    32110.6
Qu       9606 E=     -396.9037403059 steps=  782 RMS= 0.87874E-03 Markov E=    -400.7028935     t=    32113.4
Qu       9607 E=     -399.5230305398 steps=  940 RMS= 0.49492E-03 Markov E=    -400.7028935     t=    32116.9
Qu       9608 E=     -394.8578508169 steps=  902 RMS= 0.97055E-03 Markov E=    -400.7028935     t=    32120.2
Qu       9609 E=     -389.1770836773 steps=  649 RMS= 0.96562E-03 Markov E=    -400.7028935     t=    32122.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9610  did not converge
Qu       9610 E=   426589.5497761323 steps= 6912 RMS= 0.31014E-02 Markov E=    -400.7028935     t=    32153.4
Qu       9611 E=     -400.2120660512 steps=  961 RMS= 0.58527E-03 Markov E=    -400.7028935     t=    32157.0
Qu       9612 E=     -383.3098005500 steps=  469 RMS= 0.82352E-03 Markov E=    -400.2120661     t=    32158.3
Qu       9613 E=     -389.9362222643 steps= 1072 RMS= 0.89159E-03 Markov E=    -400.2120661     t=    32162.3
Qu       9614 E=     -399.2624275453 steps=  612 RMS= 0.84530E-03 Markov E=    -400.2120661     t=    32164.3
Qu       9615 E=     -400.2120192183 steps=  818 RMS= 0.87786E-03 Markov E=    -400.2120661     t=    32167.2
Qu       9616 E=     -402.1993024730 steps=  669 RMS= 0.98995E-03 Markov E=    -400.2120192     t=    32169.4
Qu       9617 E=     -390.1870445165 steps=  876 RMS= 0.96774E-03 Markov E=    -402.1993025     t=    32172.5
Qu       9618 E=     -399.3540176964 steps= 1644 RMS= 0.99051E-03 Markov E=    -402.1993025     t=    32179.0
Qu       9619 E=     -398.0450901558 steps=  565 RMS= 0.78498E-03 Markov E=    -402.1993025     t=    32180.8
Qu       9620 E=     -402.1992897790 steps=  799 RMS= 0.74012E-03 Markov E=    -402.1993025     t=    32183.6
Qu       9621 E=     -400.5175737831 steps=  474 RMS= 0.84460E-03 Markov E=    -402.1992898     t=    32185.0
Qu       9622 E=     -398.8339217027 steps=  837 RMS= 0.86614E-03 Markov E=    -402.1992898     t=    32187.9
Qu       9623 E=     -400.7440044722 steps=  726 RMS= 0.78000E-03 Markov E=    -402.1992898     t=    32190.5
Qu       9624 E=     -401.0770537501 steps= 1101 RMS= 0.70402E-03 Markov E=    -400.7440045     t=    32194.6
Qu       9625 E=     -391.7457916292 steps=  848 RMS= 0.75407E-03 Markov E=    -401.0770538     t=    32197.6
Qu       9626 E=     -392.4080199415 steps=  913 RMS= 0.74333E-03 Markov E=    -401.0770538     t=    32200.9
Qu       9627 E=     -399.5538053914 steps=  688 RMS= 0.99739E-03 Markov E=    -401.0770538     t=    32203.2
Qu       9628 E=     -403.8462004597 steps=  512 RMS= 0.97109E-03 Markov E=    -401.0770538     t=    32204.7
Qu       9629 E=     -396.6632344738 steps=  725 RMS= 0.89924E-03 Markov E=    -403.8462005     t=    32207.3
Qu       9630 E=     -385.0390542425 steps=  594 RMS= 0.93891E-03 Markov E=    -403.8462005     t=    32209.1
Qu       9631 E=     -397.7133435099 steps=  563 RMS= 0.93485E-03 Markov E=    -403.8462005     t=    32210.9
Qu       9632 E=     -398.4636366388 steps=  805 RMS= 0.99653E-03 Markov E=    -403.8462005     t=    32213.8
Qu       9633 E=     -388.7192069615 steps=  731 RMS= 0.88029E-03 Markov E=    -403.8462005     t=    32216.3
Qu       9634 E=     -403.3060386275 steps=  807 RMS= 0.80228E-03 Markov E=    -403.8462005     t=    32219.2
Qu       9635 E=     -397.7624678284 steps=  744 RMS= 0.66558E-03 Markov E=    -403.8462005     t=    32221.7
Qu       9636 E=     -402.3422461547 steps=  659 RMS= 0.75287E-03 Markov E=    -403.8462005     t=    32223.9
Qu       9637 E=     -403.8461712205 steps=  796 RMS= 0.97407E-03 Markov E=    -403.8462005     t=    32226.8
Qu       9638 E=     -403.1770896383 steps=  662 RMS= 0.85750E-03 Markov E=    -403.8461712     t=    32229.0
Qu       9639 E=     -399.9719850204 steps=  952 RMS= 0.97879E-03 Markov E=    -403.8461712     t=    32232.5
Qu       9640 E=     -401.2852721131 steps=  783 RMS= 0.91946E-03 Markov E=    -403.8461712     t=    32235.2
Qu       9641 E=     -398.5025710272 steps=  502 RMS= 0.83227E-03 Markov E=    -403.8461712     t=    32236.7
Qu       9642 E=     -388.2819347357 steps=  744 RMS= 0.94170E-03 Markov E=    -403.8461712     t=    32239.3
Qu       9643 E=     -391.1884904821 steps=  677 RMS= 0.91251E-03 Markov E=    -403.8461712     t=    32241.5
Qu       9644 E=     -399.9560662537 steps=  566 RMS= 0.96969E-03 Markov E=    -403.8461712     t=    32243.3
Qu       9645 E=     -404.0862712804 steps=  675 RMS= 0.95397E-03 Markov E=    -403.8461712     t=    32245.5
Qu       9646 E=     -397.8329220852 steps=  649 RMS= 0.74941E-03 Markov E=    -404.0862713     t=    32247.7
Qu       9647 E=     -380.4797594659 steps=  968 RMS= 0.64493E-03 Markov E=    -404.0862713     t=    32251.0
Qu       9648 E=     -404.0863062530 steps=  464 RMS= 0.94154E-03 Markov E=    -404.0862713     t=    32252.3
Qu       9649 E=     -391.0261397652 steps=  689 RMS= 0.84907E-03 Markov E=    -404.0863063     t=    32254.7
Qu       9650 E=     -403.9508249264 steps=  697 RMS= 0.87095E-03 Markov E=    -404.0863063     t=    32257.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu       9651 E=     -403.9508441898 steps=  840 RMS= 0.84479E-03 Markov E=    -403.9508249     t=    32260.1
Qu       9652 E=     -389.6445252683 steps=  660 RMS= 0.94600E-03 Markov E=    -403.9508442     t=    32262.3
WARNING - Quench    9653  did not converge
Qu       9653 E=  1264821.7210986050 steps=10000 RMS=  6.2135     Markov E=    -403.9508442     t=    32306.1
Qu       9654 E=     -401.5593083368 steps=  978 RMS= 0.93132E-03 Markov E=    -403.9508442     t=    32309.6
Qu       9655 E=     -401.5592836894 steps=  586 RMS= 0.63380E-03 Markov E=    -401.5593083     t=    32311.5
Qu       9656 E=     -401.1647759135 steps= 1079 RMS= 0.89961E-03 Markov E=    -401.5592837     t=    32315.5
Qu       9657 E=     -401.1647233687 steps=  492 RMS= 0.67417E-03 Markov E=    -401.1647759     t=    32316.9
Qu       9658 E=     -395.6182437387 steps=  640 RMS= 0.77669E-03 Markov E=    -401.1647234     t=    32319.0
Qu       9659 E=     -401.1647260466 steps=  414 RMS= 0.96430E-03 Markov E=    -401.1647234     t=    32320.1
Qu       9660 E=     -392.2316663620 steps=  645 RMS= 0.99058E-03 Markov E=    -401.1647260     t=    32322.3
Qu       9661 E=     -399.3914083361 steps=  820 RMS= 0.84698E-03 Markov E=    -401.1647260     t=    32325.1
Qu       9662 E=     -399.7889703433 steps=  503 RMS= 0.84720E-03 Markov E=    -401.1647260     t=    32326.7
Qu       9663 E=     -389.8830119984 steps=  633 RMS= 0.83530E-03 Markov E=    -399.7889703     t=    32328.8
WARNING - Quench    9664  did not converge
Qu       9664 E=   431516.0422085637 steps=10000 RMS=  1.4126     Markov E=    -399.7889703     t=    32373.8
Qu       9665 E=     -399.7889574736 steps=  351 RMS= 0.70702E-03 Markov E=    -399.7889703     t=    32374.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9666  did not converge
Qu       9666 E=   400403.2190425379 steps= 5707 RMS= 0.44619E-02 Markov E=    -399.7889575     t=    32400.7
WARNING - Quench    9667  did not converge
Qu       9667 E=  1894935.3332088830 steps=10000 RMS= 0.31788     Markov E=    -399.7889575     t=    32445.8
Qu       9668 E=     -384.3564258088 steps=  679 RMS= 0.92290E-03 Markov E=    -399.7889575     t=    32447.9
Qu       9669 E=     -388.0956865711 steps=  635 RMS= 0.87485E-03 Markov E=    -399.7889575     t=    32450.0
Qu       9670 E=     -378.0407431329 steps= 1143 RMS= 0.83468E-03 Markov E=    -399.7889575     t=    32454.2
WARNING - Quench    9671  did not converge
Qu       9671 E=   991292.2316563079 steps=10000 RMS= 0.22819     Markov E=    -399.7889575     t=    32500.2
Qu       9672 E=     -381.4588999297 steps=  637 RMS= 0.94784E-03 Markov E=    -399.7889575     t=    32502.2
Qu       9673 E=     -391.8185661979 steps=  878 RMS= 0.92082E-03 Markov E=    -399.7889575     t=    32505.4
Qu       9674 E=     -387.4653889947 steps= 1045 RMS= 0.80150E-03 Markov E=    -399.7889575     t=    32509.4
Qu       9675 E=     -383.8292505139 steps=  721 RMS= 0.80216E-03 Markov E=    -399.7889575     t=    32511.8
Qu       9676 E=     -392.2698510867 steps= 1022 RMS= 0.96007E-03 Markov E=    -399.7889575     t=    32515.6
Qu       9677 E=     -369.0022541813 steps=  644 RMS= 0.94371E-03 Markov E=    -399.7889575     t=    32517.8
Qu       9678 E=     -398.1091934413 steps= 1003 RMS= 0.83177E-03 Markov E=    -399.7889575     t=    32521.3
Qu       9679 E=     -394.8137155360 steps=  735 RMS= 0.81788E-03 Markov E=    -398.1091934     t=    32523.8
Qu       9680 E=     -400.7560468013 steps= 1080 RMS= 0.87506E-03 Markov E=    -394.8137155     t=    32527.9
Qu       9681 E=     -387.1562314265 steps=  660 RMS= 0.94946E-03 Markov E=    -400.7560468     t=    32530.1
Qu       9682 E=     -401.7964477862 steps= 1282 RMS= 0.94429E-03 Markov E=    -400.7560468     t=    32534.9
Qu       9683 E=     -381.5492530813 steps= 1139 RMS= 0.81259E-03 Markov E=    -401.7964478     t=    32539.1
Qu       9684 E=     -393.1318898323 steps=  721 RMS= 0.87102E-03 Markov E=    -401.7964478     t=    32541.6
Qu       9685 E=     -387.8129676710 steps=  661 RMS= 0.77510E-03 Markov E=    -401.7964478     t=    32543.8
Qu       9686 E=     -387.9816871754 steps=  695 RMS= 0.93761E-03 Markov E=    -401.7964478     t=    32546.1
Qu       9687 E=     -400.8074053695 steps=  687 RMS= 0.73577E-03 Markov E=    -401.7964478     t=    32548.5
Qu       9688 E=     -388.3922890344 steps=  715 RMS= 0.96588E-03 Markov E=    -401.7964478     t=    32550.9
Qu       9689 E=     -378.4040850525 steps=  721 RMS= 0.98893E-03 Markov E=    -401.7964478     t=    32553.3
Qu       9690 E=     -387.8126632129 steps= 1079 RMS= 0.97025E-03 Markov E=    -401.7964478     t=    32557.3
Qu       9691 E=     -386.7379003938 steps=  745 RMS= 0.95164E-03 Markov E=    -401.7964478     t=    32559.8
Qu       9692 E=     -399.0717262548 steps=  765 RMS= 0.64601E-03 Markov E=    -401.7964478     t=    32562.4
Qu       9693 E=     -399.7920340143 steps=  674 RMS= 0.84674E-03 Markov E=    -401.7964478     t=    32564.7
Qu       9694 E=     -399.5261880347 steps=  632 RMS= 0.80180E-03 Markov E=    -401.7964478     t=    32566.8
Qu       9695 E=     -383.4888073521 steps=  770 RMS= 0.79696E-03 Markov E=    -401.7964478     t=    32569.4
Qu       9696 E=     -389.0764262164 steps=  743 RMS= 0.98357E-03 Markov E=    -401.7964478     t=    32571.9
Qu       9697 E=     -394.6696797666 steps=  944 RMS= 0.91905E-03 Markov E=    -401.7964478     t=    32575.3
Qu       9698 E=     -378.8473807290 steps=  878 RMS= 0.80133E-03 Markov E=    -401.7964478     t=    32578.4
Qu       9699 E=     -393.1577223020 steps=  926 RMS= 0.80137E-03 Markov E=    -401.7964478     t=    32581.7
Qu       9700 E=     -379.0259793171 steps=  769 RMS= 0.88307E-03 Markov E=    -401.7964478     t=    32584.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       9701 E=     -395.9295072274 steps=  658 RMS= 0.72293E-03 Markov E=    -401.7964478     t=    32586.8
Qu       9702 E=     -388.0322735289 steps=  624 RMS= 0.67260E-03 Markov E=    -401.7964478     t=    32588.9
WARNING - Quench    9703  did not converge
Qu       9703 E=  1587746.7911836680 steps=10000 RMS=  3.2319     Markov E=    -401.7964478     t=    32633.1
Qu       9704 E=     -394.7616104243 steps=  633 RMS= 0.98812E-03 Markov E=    -401.7964478     t=    32635.2
Qu       9705 E=     -399.0717062801 steps=  496 RMS= 0.73520E-03 Markov E=    -401.7964478     t=    32636.7
Qu       9706 E=     -380.2211386047 steps=  831 RMS= 0.73678E-03 Markov E=    -401.7964478     t=    32639.5
Qu       9707 E=     -397.6526515090 steps=  811 RMS= 0.99949E-03 Markov E=    -401.7964478     t=    32642.4
Qu       9708 E=     -390.3742410036 steps=  662 RMS= 0.82004E-03 Markov E=    -401.7964478     t=    32644.6
Qu       9709 E=     -401.7964287108 steps=  501 RMS= 0.81835E-03 Markov E=    -401.7964478     t=    32646.2
Qu       9710 E=     -387.5399581246 steps= 1416 RMS= 0.70256E-03 Markov E=    -401.7964287     t=    32651.6
WARNING - Quench    9711  did not converge
Qu       9711 E=  1930788.8949624010 steps=10000 RMS= 0.66926E-01 Markov E=    -401.7964287     t=    32695.4
Qu       9712 E=     -370.9608928239 steps=  879 RMS= 0.81787E-03 Markov E=    -401.7964287     t=    32698.6
Qu       9713 E=     -384.5697782138 steps=  535 RMS= 0.97346E-03 Markov E=    -401.7964287     t=    32700.3
Qu       9714 E=     -394.7617146389 steps=  776 RMS= 0.95042E-03 Markov E=    -401.7964287     t=    32703.0
Qu       9715 E=     -386.8315036473 steps=  694 RMS= 0.64306E-03 Markov E=    -401.7964287     t=    32705.3
Qu       9716 E=     -399.0717278651 steps=  529 RMS= 0.96350E-03 Markov E=    -401.7964287     t=    32707.0
Qu       9717 E=     -401.3319003290 steps=  694 RMS= 0.97039E-03 Markov E=    -401.7964287     t=    32709.3
Qu       9718 E=     3271.3755575332 steps=  742 RMS= 0.60894E-03 Markov E=    -401.3319003     t=    32711.9
Qu       9719 E=     -402.6349802084 steps=  920 RMS= 0.86613E-03 Markov E=    -401.3319003     t=    32715.2
Qu       9720 E=     -391.9278755832 steps=  868 RMS= 0.98239E-03 Markov E=    -402.6349802     t=    32718.4
Qu       9721 E=     -399.0077484160 steps=  851 RMS= 0.63361E-03 Markov E=    -402.6349802     t=    32721.5
Qu       9722 E=     -394.9851750890 steps=  968 RMS= 0.88023E-03 Markov E=    -402.6349802     t=    32725.0
Qu       9723 E=     -402.6353387964 steps=  804 RMS= 0.63902E-03 Markov E=    -402.6349802     t=    32727.9
Qu       9724 E=     -394.5794686869 steps=  561 RMS= 0.86266E-03 Markov E=    -402.6353388     t=    32729.7
Qu       9725 E=     -397.4121643853 steps=  947 RMS= 0.57880E-03 Markov E=    -402.6353388     t=    32733.2
Qu       9726 E=     -402.6353357819 steps=  683 RMS= 0.92883E-03 Markov E=    -402.6353388     t=    32735.5
Qu       9727 E=     -380.4129848703 steps=  932 RMS= 0.93263E-03 Markov E=    -402.6353358     t=    32738.9
Qu       9728 E=     3303.2846304135 steps= 1012 RMS= 0.82446E-03 Markov E=    -402.6353358     t=    32742.4
Qu       9729 E=     -396.9049368097 steps=  743 RMS= 0.82061E-03 Markov E=    -402.6353358     t=    32745.0
Qu       9730 E=     -396.6024320640 steps=  764 RMS= 0.69767E-03 Markov E=    -402.6353358     t=    32747.6
Qu       9731 E=     -393.0888301833 steps=  651 RMS= 0.86634E-03 Markov E=    -402.6353358     t=    32749.7
Qu       9732 E=     -401.5242459769 steps=  454 RMS= 0.95849E-03 Markov E=    -402.6353358     t=    32751.1
Qu       9733 E=     -397.0468444645 steps= 1121 RMS= 0.91643E-03 Markov E=    -402.6353358     t=    32755.4
Qu       9734 E=     -402.6353295312 steps=  657 RMS= 0.97591E-03 Markov E=    -402.6353358     t=    32757.6
Qu       9735 E=     -397.2672739692 steps=  610 RMS= 0.94280E-03 Markov E=    -402.6353295     t=    32759.5
Qu       9736 E=     -402.6353377476 steps=  753 RMS= 0.95141E-03 Markov E=    -402.6353295     t=    32762.1
Qu       9737 E=     -393.1476812878 steps=  964 RMS= 0.81586E-03 Markov E=    -402.6353377     t=    32765.6
Qu       9738 E=     -395.0771594335 steps=  742 RMS= 0.66971E-03 Markov E=    -402.6353377     t=    32768.2
Qu       9739 E=     -400.8806278044 steps=  561 RMS= 0.96518E-03 Markov E=    -402.6353377     t=    32769.9
Qu       9740 E=     3286.5167104017 steps=  944 RMS= 0.74308E-03 Markov E=    -400.8806278     t=    32773.4
Qu       9741 E=     -399.2683286602 steps= 1126 RMS= 0.83439E-03 Markov E=    -400.8806278     t=    32777.5
Qu       9742 E=     -391.1577283038 steps=  810 RMS= 0.80224E-03 Markov E=    -400.8806278     t=    32780.5
Qu       9743 E=     3269.5469306926 steps=  832 RMS= 0.85289E-03 Markov E=    -400.8806278     t=    32783.5
Qu       9744 E=     -388.5539136498 steps=  859 RMS= 0.63011E-03 Markov E=    -400.8806278     t=    32786.6
Qu       9745 E=     -400.8805823914 steps=  481 RMS= 0.88989E-03 Markov E=    -400.8806278     t=    32788.0
Qu       9746 E=     -391.0141841313 steps=  677 RMS= 0.92838E-03 Markov E=    -400.8805824     t=    32790.3
Qu       9747 E=     -389.8906235584 steps=  990 RMS= 0.93241E-03 Markov E=    -400.8805824     t=    32794.0
Qu       9748 E=     -400.8806362000 steps=  591 RMS= 0.96923E-03 Markov E=    -400.8805824     t=    32795.9
Qu       9749 E=     -393.3422588359 steps=  455 RMS= 0.87406E-03 Markov E=    -400.8806362     t=    32797.3
Qu       9750 E=     -398.0394640106 steps=  616 RMS= 0.71851E-03 Markov E=    -400.8806362     t=    32799.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       9751 E=     -400.8806332660 steps=  460 RMS= 0.62877E-03 Markov E=    -400.8806362     t=    32800.7
Qu       9752 E=     -382.1001416088 steps= 1123 RMS= 0.91533E-03 Markov E=    -400.8806333     t=    32805.0
Qu       9753 E=     -386.0075360655 steps=  594 RMS= 0.96793E-03 Markov E=    -400.8806333     t=    32806.8
Qu       9754 E=     -398.0394414556 steps=  896 RMS= 0.70068E-03 Markov E=    -400.8806333     t=    32810.0
Qu       9755 E=     -391.1575391960 steps=  610 RMS= 0.72266E-03 Markov E=    -400.8806333     t=    32811.9
Qu       9756 E=     -380.5788937707 steps=  773 RMS= 0.99348E-03 Markov E=    -400.8806333     t=    32814.7
Qu       9757 E=     -395.7515523508 steps=  606 RMS= 0.92730E-03 Markov E=    -400.8806333     t=    32816.7
Qu       9758 E=     -387.9752774857 steps=  782 RMS= 0.84125E-03 Markov E=    -395.7515524     t=    32819.4
Qu       9759 E=     2108.3035418366 steps=  953 RMS= 0.99018E-03 Markov E=    -395.7515524     t=    32822.6
Qu       9760 E=     -390.5085785117 steps=  518 RMS= 0.84484E-03 Markov E=    -395.7515524     t=    32824.2
Qu       9761 E=     -390.9648122534 steps=  921 RMS= 0.79963E-03 Markov E=    -395.7515524     t=    32827.4
Qu       9762 E=     -394.8470920671 steps=  547 RMS= 0.70794E-03 Markov E=    -395.7515524     t=    32829.1
Qu       9763 E=     -396.0388627461 steps=  471 RMS= 0.98244E-03 Markov E=    -395.7515524     t=    32830.5
Qu       9764 E=     -400.6581760452 steps=  482 RMS= 0.99499E-03 Markov E=    -396.0388627     t=    32832.0
Qu       9765 E=     -398.8749850825 steps=  656 RMS= 0.96458E-03 Markov E=    -400.6581760     t=    32834.1
Qu       9766 E=     -391.1990794498 steps=  416 RMS= 0.95890E-03 Markov E=    -398.8749851     t=    32835.3
Qu       9767 E=     -391.7311588910 steps=  632 RMS= 0.93684E-03 Markov E=    -398.8749851     t=    32837.4
Qu       9768 E=     -404.7423800662 steps= 1036 RMS= 0.95316E-03 Markov E=    -398.8749851     t=    32841.3
Qu       9769 E=     -404.7853289447 steps=  784 RMS= 0.94714E-03 Markov E=    -404.7423801     t=    32844.0
Qu       9770 E=     -382.4624268742 steps=  515 RMS= 0.99806E-03 Markov E=    -404.7853289     t=    32845.6
Qu       9771 E=     -392.6496477905 steps=  811 RMS= 0.72874E-03 Markov E=    -404.7853289     t=    32848.5
Qu       9772 E=     -398.8749920964 steps=  679 RMS= 0.71261E-03 Markov E=    -404.7853289     t=    32850.8
Qu       9773 E=     -403.8887308511 steps=  445 RMS= 0.98708E-03 Markov E=    -404.7853289     t=    32852.2
Qu       9774 E=     -380.7415208465 steps=  707 RMS= 0.99491E-03 Markov E=    -403.8887309     t=    32854.6
Qu       9775 E=     -403.8990816808 steps=  633 RMS= 0.96933E-03 Markov E=    -403.8887309     t=    32856.8
Qu       9776 E=     -403.8990993178 steps=  740 RMS= 0.82112E-03 Markov E=    -403.8990817     t=    32859.4
Qu       9777 E=     -394.0171644526 steps=  726 RMS= 0.91270E-03 Markov E=    -403.8990993     t=    32861.8
Qu       9778 E=     -403.8990996528 steps=  560 RMS= 0.97908E-03 Markov E=    -403.8990993     t=    32863.6
Qu       9779 E=     -401.8807099837 steps=  633 RMS= 0.91538E-03 Markov E=    -403.8990997     t=    32865.8
Qu       9780 E=     -393.3575367407 steps=  629 RMS= 0.99351E-03 Markov E=    -403.8990997     t=    32867.9
Qu       9781 E=     2980.2565107487 steps=  974 RMS= 0.91452E-03 Markov E=    -403.8990997     t=    32871.4
Qu       9782 E=     -399.6072509311 steps=  413 RMS= 0.73619E-03 Markov E=    -403.8990997     t=    32872.5
Qu       9783 E=     -403.8887316002 steps=  712 RMS= 0.82199E-03 Markov E=    -403.8990997     t=    32875.0
Qu       9784 E=     3280.2437631242 steps=  771 RMS= 0.89024E-03 Markov E=    -403.8887316     t=    32877.7
Qu       9785 E=     -403.8991129975 steps=  770 RMS= 0.82763E-03 Markov E=    -403.8887316     t=    32880.5
Qu       9786 E=     -401.8807314732 steps=  804 RMS= 0.69866E-03 Markov E=    -403.8991130     t=    32883.4
Qu       9787 E=   150581.2075630389 steps= 5307 RMS= 0.65803E-03 Markov E=    -401.8807315     t=    32907.0
Qu       9788 E=     -394.2642804657 steps=  953 RMS= 0.67528E-03 Markov E=    -401.8807315     t=    32910.4
Qu       9789 E=     -396.9349605278 steps=  501 RMS= 0.61518E-03 Markov E=    -401.8807315     t=    32911.9
Qu       9790 E=     -401.8806801112 steps=  757 RMS= 0.87975E-03 Markov E=    -401.8807315     t=    32914.6
Qu       9791 E=     -396.8807712301 steps=  537 RMS= 0.84855E-03 Markov E=    -401.8806801     t=    32916.3
Qu       9792 E=   147115.6717304701 steps= 4685 RMS= 0.77368E-03 Markov E=    -401.8806801     t=    32936.8
Qu       9793 E=     -401.8807274013 steps=  530 RMS= 0.92923E-03 Markov E=    -401.8806801     t=    32938.5
Qu       9794 E=     -403.4606221656 steps=  454 RMS= 0.79749E-03 Markov E=    -401.8807274     t=    32939.8
Qu       9795 E=     -381.1279797258 steps=  972 RMS= 0.73594E-03 Markov E=    -403.4606222     t=    32943.5
WARNING - Quench    9796  did not converge
Qu       9796 E=  1007525.5897938280 steps=10000 RMS=  1.0809     Markov E=    -403.4606222     t=    32990.3
Qu       9797 E=     -402.2998945302 steps=  538 RMS= 0.92940E-03 Markov E=    -403.4606222     t=    32991.9
Qu       9798 E=     -401.4208242095 steps=  794 RMS= 0.84456E-03 Markov E=    -402.2998945     t=    32994.7
Qu       9799 E=     -403.6493709287 steps=  580 RMS= 0.77656E-03 Markov E=    -402.2998945     t=    32996.5
Qu       9800 E=     -402.9043763958 steps=  456 RMS= 0.96644E-03 Markov E=    -403.6493709     t=    32997.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu       9801 E=     -402.9043321810 steps=  415 RMS= 0.88811E-03 Markov E=    -402.9043764     t=    32999.1
Qu       9802 E=     3268.0758593217 steps=  906 RMS= 0.74136E-03 Markov E=    -402.9043322     t=    33002.4
Qu       9803 E=     -398.6471402845 steps=  714 RMS= 0.92205E-03 Markov E=    -402.9043322     t=    33004.9
Qu       9804 E=     -395.4085955419 steps=  485 RMS= 0.91721E-03 Markov E=    -402.9043322     t=    33006.3
Qu       9805 E=     -388.9162228850 steps=  587 RMS= 0.74531E-03 Markov E=    -402.9043322     t=    33008.1
Qu       9806 E=     -401.4209247494 steps=  822 RMS= 0.99272E-03 Markov E=    -402.9043322     t=    33011.1
Qu       9807 E=     -402.9043978299 steps=  797 RMS= 0.72476E-03 Markov E=    -401.4209247     t=    33014.0
Qu       9808 E=     -385.3671653017 steps=  860 RMS= 0.72596E-03 Markov E=    -402.9043978     t=    33017.0
Qu       9809 E=     -387.9407036625 steps=  540 RMS= 0.86365E-03 Markov E=    -402.9043978     t=    33018.7
Qu       9810 E=     -399.0184144341 steps=  661 RMS= 0.98347E-03 Markov E=    -402.9043978     t=    33020.9
Qu       9811 E=     -376.3112916791 steps=  686 RMS= 0.60021E-03 Markov E=    -402.9043978     t=    33023.3
Qu       9812 E=     -402.9043538459 steps=  627 RMS= 0.99988E-03 Markov E=    -402.9043978     t=    33025.4
Qu       9813 E=     -394.9781644989 steps=  592 RMS= 0.87415E-03 Markov E=    -402.9043538     t=    33027.3
Qu       9814 E=     -387.0509128681 steps=  761 RMS= 0.45533E-03 Markov E=    -402.9043538     t=    33030.0
Qu       9815 E=     -391.9007576311 steps=  749 RMS= 0.76267E-03 Markov E=    -402.9043538     t=    33032.7
Qu       9816 E=     -392.3014026441 steps=  915 RMS= 0.85596E-03 Markov E=    -402.9043538     t=    33036.1
Qu       9817 E=     -391.6953556146 steps=  472 RMS= 0.97380E-03 Markov E=    -402.9043538     t=    33037.4
Qu       9818 E=     -402.9043596806 steps=  399 RMS= 0.94320E-03 Markov E=    -402.9043538     t=    33038.5
Qu       9819 E=     -389.5091992468 steps=  699 RMS= 0.66154E-03 Markov E=    -402.9043597     t=    33040.9
Qu       9820 E=     -376.1174993664 steps=  967 RMS= 0.78050E-03 Markov E=    -402.9043597     t=    33044.3
Qu       9821 E=     -402.9043914792 steps=  433 RMS= 0.95703E-03 Markov E=    -402.9043597     t=    33045.6
Qu       9822 E=     -390.3438517800 steps=  896 RMS= 0.94086E-03 Markov E=    -402.9043915     t=    33048.8
Qu       9823 E=     -382.4301198621 steps=  707 RMS= 0.98362E-03 Markov E=    -402.9043915     t=    33051.2
WARNING - Quench    9824  did not converge
Qu       9824 E=  1343644.6998589680 steps=10000 RMS=  4.5599     Markov E=    -402.9043915     t=    33097.1
Qu       9825 E=     -402.9043776395 steps=  827 RMS= 0.90515E-03 Markov E=    -402.9043915     t=    33100.1
Qu       9826 E=     -380.9551237838 steps=  622 RMS= 0.81285E-03 Markov E=    -402.9043776     t=    33102.2
Qu       9827 E=     -385.0321008455 steps=  803 RMS= 0.65016E-03 Markov E=    -402.9043776     t=    33105.0
Qu       9828 E=     -395.1797868593 steps=  474 RMS= 0.75457E-03 Markov E=    -402.9043776     t=    33106.4
Qu       9829 E=     -390.7412810026 steps=  841 RMS= 0.94666E-03 Markov E=    -402.9043776     t=    33109.4
Qu       9830 E=     -398.5360084651 steps=  469 RMS= 0.98000E-03 Markov E=    -402.9043776     t=    33110.8
Qu       9831 E=     -389.4056729977 steps=  774 RMS= 0.65362E-03 Markov E=    -402.9043776     t=    33113.5
Qu       9832 E=     -389.6659950639 steps=  757 RMS= 0.65197E-03 Markov E=    -402.9043776     t=    33116.1
Qu       9833 E=     -402.5402179658 steps=  443 RMS= 0.93157E-03 Markov E=    -402.9043776     t=    33117.4
Qu       9834 E=     -385.0731485570 steps=  757 RMS= 0.63489E-03 Markov E=    -402.5402180     t=    33119.8
Qu       9835 E=     -373.0334693868 steps=  764 RMS= 0.82958E-03 Markov E=    -402.5402180     t=    33122.5
Qu       9836 E=     -391.1295640879 steps=  802 RMS= 0.87562E-03 Markov E=    -402.5402180     t=    33125.4
Qu       9837 E=     -402.9043094297 steps=  929 RMS= 0.98299E-03 Markov E=    -402.5402180     t=    33128.8
Qu       9838 E=     -384.1160166560 steps=  986 RMS= 0.80742E-03 Markov E=    -402.9043094     t=    33132.5
Qu       9839 E=     -399.4669695109 steps=  853 RMS= 0.70432E-03 Markov E=    -402.9043094     t=    33135.6
Qu       9840 E=     -393.9551410536 steps=  652 RMS= 0.82574E-03 Markov E=    -402.9043094     t=    33137.8
Qu       9841 E=     -372.9944043517 steps= 1060 RMS= 0.93093E-03 Markov E=    -402.9043094     t=    33141.9
Qu       9842 E=     -402.9043409766 steps=  380 RMS= 0.93719E-03 Markov E=    -402.9043094     t=    33143.0
Qu       9843 E=     -388.7608482268 steps=  512 RMS= 0.91023E-03 Markov E=    -402.9043410     t=    33144.5
Qu       9844 E=     -390.7887974128 steps=  793 RMS= 0.60890E-03 Markov E=    -402.9043410     t=    33147.4
Qu       9845 E=     -393.3712478380 steps=  608 RMS= 0.94784E-03 Markov E=    -402.9043410     t=    33149.3
Qu       9846 E=     -402.9043981615 steps=  877 RMS= 0.69845E-03 Markov E=    -402.9043410     t=    33152.6
Qu       9847 E=     -384.1508079982 steps=  893 RMS= 0.93180E-03 Markov E=    -402.9043982     t=    33155.6
Qu       9848 E=     -385.4482734238 steps= 1053 RMS= 0.77501E-03 Markov E=    -402.9043982     t=    33159.6
Qu       9849 E=     -378.4742491697 steps=  621 RMS= 0.99917E-03 Markov E=    -402.9043982     t=    33161.4
Qu       9850 E=     -390.5736081376 steps=  820 RMS= 0.72411E-03 Markov E=    -402.9043982     t=    33164.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       9851 E=     -391.9744084578 steps= 1023 RMS= 0.76767E-03 Markov E=    -402.9043982     t=    33168.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9852  did not converge
Qu       9852 E=   416134.8406848111 steps= 8178 RMS= 0.24806E-02 Markov E=    -402.9043982     t=    33205.6
Qu       9853 E=     -388.1523764192 steps=  593 RMS= 0.90040E-03 Markov E=    -402.9043982     t=    33207.5
Qu       9854 E=     -396.6443843029 steps=  496 RMS= 0.91755E-03 Markov E=    -402.9043982     t=    33209.0
Qu       9855 E=     -397.0534887698 steps=  768 RMS= 0.98410E-03 Markov E=    -402.9043982     t=    33211.6
Qu       9856 E=     -395.4817714611 steps=  753 RMS= 0.90813E-03 Markov E=    -402.9043982     t=    33214.2
Qu       9857 E=     -402.9043649982 steps=  433 RMS= 0.86745E-03 Markov E=    -402.9043982     t=    33215.4
Qu       9858 E=     -396.2046804893 steps=  899 RMS= 0.74870E-03 Markov E=    -402.9043650     t=    33218.6
Qu       9859 E=     -386.3628490300 steps=  856 RMS= 0.68036E-03 Markov E=    -402.9043650     t=    33221.5
Qu       9860 E=     -398.7354428671 steps=  482 RMS= 0.87574E-03 Markov E=    -402.9043650     t=    33222.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9861  did not converge
Qu       9861 E=   561291.2051904907 steps=  223 RMS=  1436.1     Markov E=    -402.9043650     t=    33223.9
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu       9862 E=     -390.3064230800 steps=  976 RMS= 0.96823E-03 Markov E=    -402.9043650     t=    33227.5
Qu       9863 E=     -385.0466352524 steps=  478 RMS= 0.91478E-03 Markov E=    -402.9043650     t=    33228.9
Qu       9864 E=     -393.0926307571 steps=  473 RMS= 0.99277E-03 Markov E=    -402.9043650     t=    33230.3
Qu       9865 E=     -394.1790546480 steps=  539 RMS= 0.78428E-03 Markov E=    -402.9043650     t=    33232.0
Qu       9866 E=     -382.9760310634 steps=  796 RMS= 0.68484E-03 Markov E=    -402.9043650     t=    33234.8
Qu       9867 E=     -399.4669471739 steps=  474 RMS= 0.82062E-03 Markov E=    -402.9043650     t=    33236.2
Qu       9868 E=     -388.2216632219 steps=  803 RMS= 0.86025E-03 Markov E=    -402.9043650     t=    33239.1
Qu       9869 E=     -400.8138338168 steps=  676 RMS= 0.87370E-03 Markov E=    -402.9043650     t=    33241.4
Qu       9870 E=     -401.4622073063 steps=  488 RMS= 0.98219E-03 Markov E=    -402.9043650     t=    33242.8
Qu       9871 E=     1955.7639573628 steps=  661 RMS= 0.72246E-03 Markov E=    -402.9043650     t=    33245.0
Qu       9872 E=     -383.7082791258 steps=  600 RMS= 0.95495E-03 Markov E=    -402.9043650     t=    33247.0
Qu       9873 E=     -402.9043871071 steps=  860 RMS= 0.92918E-03 Markov E=    -402.9043650     t=    33250.2
Qu       9874 E=     -401.3401030061 steps=  835 RMS= 0.88660E-03 Markov E=    -402.9043871     t=    33253.1
Qu       9875 E=     -385.8426572858 steps=  651 RMS= 0.91964E-03 Markov E=    -402.9043871     t=    33255.2
Qu       9876 E=     -402.9043458031 steps=  860 RMS= 0.97747E-03 Markov E=    -402.9043871     t=    33258.3
Qu       9877 E=     -380.5763648342 steps=  843 RMS= 0.91957E-03 Markov E=    -402.9043458     t=    33261.3
WARNING - Quench    9878  did not converge
Qu       9878 E=   550126.5612401082 steps=10000 RMS= 0.96420E-01 Markov E=    -402.9043458     t=    33305.7
Qu       9879 E=     -403.6493769774 steps=  637 RMS= 0.99939E-03 Markov E=    -402.9043458     t=    33307.8
Qu       9880 E=     -389.1894015916 steps=  826 RMS= 0.90717E-03 Markov E=    -403.6493770     t=    33310.8
Qu       9881 E=     2813.9119724540 steps=  931 RMS= 0.84510E-03 Markov E=    -403.6493770     t=    33314.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9882  did not converge
Qu       9882 E=   607385.3555893294 steps= 8494 RMS= 0.11784E-02 Markov E=    -403.6493770     t=    33351.9
Qu       9883 E=     -384.9130946872 steps=  703 RMS= 0.99051E-03 Markov E=    -403.6493770     t=    33354.2
Qu       9884 E=     -403.4605981966 steps=  733 RMS= 0.74702E-03 Markov E=    -403.6493770     t=    33356.7
Qu       9885 E=     -403.4458543301 steps=  465 RMS= 0.84774E-03 Markov E=    -403.4605982     t=    33358.1
Qu       9886 E=     -388.1438877968 steps=  817 RMS= 0.66374E-03 Markov E=    -403.4458543     t=    33361.0
Qu       9887 E=     -387.2099152038 steps=  928 RMS= 0.85032E-03 Markov E=    -403.4458543     t=    33364.3
Qu       9888 E=     -401.0862382476 steps=  850 RMS= 0.74235E-03 Markov E=    -403.4458543     t=    33367.3
Qu       9889 E=     -393.5453069638 steps= 1050 RMS= 0.87482E-03 Markov E=    -401.0862382     t=    33371.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench    9890  did not converge
Qu       9890 E=     2926.7730273965 steps=  114 RMS=  18140.     Markov E=    -401.0862382     t=    33372.4
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu       9891 E=     -401.0590612042 steps=  980 RMS= 0.80056E-03 Markov E=    -401.0862382     t=    33375.9
Qu       9892 E=     -383.4899371547 steps= 1121 RMS= 0.92828E-03 Markov E=    -401.0590612     t=    33380.3
Qu       9893 E=     -401.0588134370 steps=  498 RMS= 0.97440E-03 Markov E=    -401.0590612     t=    33381.8
Qu       9894 E=     -381.4169090441 steps=  766 RMS= 0.86882E-03 Markov E=    -401.0588134     t=    33384.5
Qu       9895 E=     -398.4094888531 steps=  608 RMS= 0.82028E-03 Markov E=    -401.0588134     t=    33386.5
Qu       9896 E=     -401.0589450857 steps=  483 RMS= 0.96196E-03 Markov E=    -401.0588134     t=    33388.0
Qu       9897 E=     -378.9248185961 steps=  772 RMS= 0.88505E-03 Markov E=    -401.0589451     t=    33390.8
Qu       9898 E=     -400.3876471944 steps=  971 RMS= 0.93473E-03 Markov E=    -401.0589451     t=    33394.4
Qu       9899 E=     -398.8119023235 steps=  707 RMS= 0.78470E-03 Markov E=    -401.0589451     t=    33396.9
Qu       9900 E=     -392.2336467452 steps= 1058 RMS= 0.36016E-03 Markov E=    -401.0589451     t=    33400.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu       9901 E=     -401.0588518982 steps=  536 RMS= 0.90045E-03 Markov E=    -401.0589451     t=    33402.6
Qu       9902 E=     -401.0590321880 steps=  609 RMS= 0.93417E-03 Markov E=    -401.0588519     t=    33404.6
Qu       9903 E=     -398.4093420543 steps=  679 RMS= 0.92862E-03 Markov E=    -401.0590322     t=    33407.0
Qu       9904 E=     -401.0589088131 steps=  880 RMS= 0.77169E-03 Markov E=    -401.0590322     t=    33410.2
Qu       9905 E=     -395.7834051043 steps=  675 RMS= 0.88711E-03 Markov E=    -401.0589088     t=    33412.5
Qu       9906 E=     -393.8242898093 steps=  694 RMS= 0.84918E-03 Markov E=    -401.0589088     t=    33414.8
Qu       9907 E=     -397.7808075901 steps=  627 RMS= 0.91719E-03 Markov E=    -401.0589088     t=    33416.9
Qu       9908 E=     -389.2992349811 steps=  800 RMS= 0.87265E-03 Markov E=    -401.0589088     t=    33419.8
Qu       9909 E=     -377.5272719214 steps=  824 RMS= 0.69917E-03 Markov E=    -401.0589088     t=    33422.9
Qu       9910 E=     -401.0587518673 steps=  376 RMS= 0.88991E-03 Markov E=    -401.0589088     t=    33423.9
Qu       9911 E=     -401.0590513401 steps=  883 RMS= 0.88462E-03 Markov E=    -401.0587519     t=    33427.1
Qu       9912 E=     -395.6133493765 steps=  929 RMS= 0.77267E-03 Markov E=    -401.0590513     t=    33430.4
Qu       9913 E=     -398.4094731728 steps=  789 RMS= 0.57778E-03 Markov E=    -401.0590513     t=    33433.2
Qu       9914 E=     4545.9332348499 steps=  521 RMS= 0.88239E-03 Markov E=    -401.0590513     t=    33434.8
Qu       9915 E=     -401.3351120153 steps=  711 RMS= 0.93293E-03 Markov E=    -401.0590513     t=    33437.3
Qu       9916 E=     -401.0862783000 steps=  445 RMS= 0.91341E-03 Markov E=    -401.3351120     t=    33438.6
Qu       9917 E=     -379.8144209189 steps=  979 RMS= 0.69607E-03 Markov E=    -401.0862783     t=    33441.9
Qu       9918 E=     -400.0839241320 steps=  821 RMS= 0.78382E-03 Markov E=    -401.0862783     t=    33444.8
Qu       9919 E=     -382.1587718424 steps=  678 RMS= 0.84403E-03 Markov E=    -400.0839241     t=    33447.1
Qu       9920 E=     -398.0123318836 steps=  504 RMS= 0.99352E-03 Markov E=    -400.0839241     t=    33448.7
Qu       9921 E=     -400.0838972606 steps=  844 RMS= 0.90306E-03 Markov E=    -400.0839241     t=    33451.7
Qu       9922 E=     -400.6225140489 steps=  722 RMS= 0.70203E-03 Markov E=    -400.0838973     t=    33454.2
Qu       9923 E=     -400.6224882248 steps=  676 RMS= 0.99847E-03 Markov E=    -400.6225140     t=    33456.6
Qu       9924 E=     -378.8726286934 steps=  895 RMS= 0.59363E-03 Markov E=    -400.6224882     t=    33459.8
Qu       9925 E=     2985.2241887229 steps=  843 RMS= 0.78301E-03 Markov E=    -400.6224882     t=    33462.8
Qu       9926 E=     -393.2357498088 steps=  719 RMS= 0.95481E-03 Markov E=    -400.6224882     t=    33465.3
Qu       9927 E=     -400.6224826214 steps=  414 RMS= 0.98454E-03 Markov E=    -400.6224882     t=    33466.5
Qu       9928 E=     -399.1717086463 steps=  503 RMS= 0.82945E-03 Markov E=    -400.6224826     t=    33468.0
Qu       9929 E=     -380.7399437142 steps= 1001 RMS= 0.52440E-03 Markov E=    -399.1717086     t=    33471.7
Qu       9930 E=     -389.4646576330 steps=  591 RMS= 0.90384E-03 Markov E=    -399.1717086     t=    33473.6
Qu       9931 E=     -397.8815367606 steps=  539 RMS= 0.95533E-03 Markov E=    -399.1717086     t=    33475.3
Qu       9932 E=     -399.1717028897 steps=  806 RMS= 0.96457E-03 Markov E=    -399.1717086     t=    33478.1
Qu       9933 E=     -395.3319732524 steps=  670 RMS= 0.88069E-03 Markov E=    -399.1717029     t=    33480.4
Qu       9934 E=     -399.1717160263 steps=  637 RMS= 0.77799E-03 Markov E=    -399.1717029     t=    33482.5
WARNING - Quench    9935  did not converge
Qu       9935 E=  1007531.9722769130 steps=10000 RMS= 0.17184     Markov E=    -399.1717160     t=    33528.4
Qu       9936 E=     -390.1307104290 steps=  691 RMS= 0.92739E-03 Markov E=    -399.1717160     t=    33530.8
Qu       9937 E=     -398.0215137320 steps=  609 RMS= 0.96861E-03 Markov E=    -399.1717160     t=    33532.8
Qu       9938 E=     1199.9920966658 steps=  861 RMS= 0.97723E-03 Markov E=    -399.1717160     t=    33535.9
Qu       9939 E=     -399.1717342490 steps=  457 RMS= 0.90492E-03 Markov E=    -399.1717160     t=    33537.3
Qu       9940 E=   147580.1931340647 steps= 5043 RMS= 0.94298E-03 Markov E=    -399.1717342     t=    33559.7
Qu       9941 E=     5853.1942418562 steps=  865 RMS= 0.91811E-03 Markov E=    -399.1717342     t=    33562.9
Qu       9942 E=     -399.7250579129 steps=  657 RMS= 0.94888E-03 Markov E=    -399.1717342     t=    33565.1
Qu       9943 E=     -399.7250257346 steps=  380 RMS= 0.83633E-03 Markov E=    -399.7250579     t=    33566.1
Qu       9944 E=     -390.1115895439 steps=  702 RMS= 0.56653E-03 Markov E=    -399.7250257     t=    33568.4
Qu       9945 E=     -399.7250458714 steps=  660 RMS= 0.89652E-03 Markov E=    -399.7250257     t=    33570.6
Qu       9946 E=     -391.5791797619 steps=  705 RMS= 0.77447E-03 Markov E=    -399.7250459     t=    33573.0
Qu       9947 E=     -400.7512725609 steps=  737 RMS= 0.90011E-03 Markov E=    -399.7250459     t=    33575.5
Qu       9948 E=     -402.4231143346 steps=  464 RMS= 0.93870E-03 Markov E=    -400.7512726     t=    33576.9
Qu       9949 E=     -402.4231409064 steps=  611 RMS= 0.89743E-03 Markov E=    -402.4231143     t=    33578.9
Qu       9950 E=     -398.6641342044 steps=  476 RMS= 0.97717E-03 Markov E=    -402.4231409     t=    33580.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu       9951 E=     -363.3129708831 steps=  699 RMS= 0.92602E-03 Markov E=    -402.4231409     t=    33582.7
Qu       9952 E=     -392.3285447423 steps=  734 RMS= 0.84609E-03 Markov E=    -402.4231409     t=    33585.2
Qu       9953 E=     -398.8167641256 steps=  557 RMS= 0.96236E-03 Markov E=    -402.4231409     t=    33586.9
Qu       9954 E=     -399.5954663322 steps=  597 RMS= 0.97664E-03 Markov E=    -402.4231409     t=    33588.9
Qu       9955 E=     -398.8167808243 steps=  754 RMS= 0.78970E-03 Markov E=    -402.4231409     t=    33591.5
Qu       9956 E=     -402.4231320426 steps=  453 RMS= 0.95124E-03 Markov E=    -402.4231409     t=    33592.8
Qu       9957 E=     -401.2418471708 steps=  563 RMS= 0.80980E-03 Markov E=    -402.4231320     t=    33594.6
Qu       9958 E=     -384.1565687748 steps=  747 RMS= 0.71139E-03 Markov E=    -402.4231320     t=    33597.1
Qu       9959 E=     -402.4231143574 steps=  453 RMS= 0.87886E-03 Markov E=    -402.4231320     t=    33598.4
Qu       9960 E=     -396.8581263457 steps=  971 RMS= 0.93997E-03 Markov E=    -402.4231144     t=    33602.0
Qu       9961 E=     -401.7660019052 steps=  967 RMS= 0.88007E-03 Markov E=    -402.4231144     t=    33605.6
Qu       9962 E=     -402.1740131736 steps=  479 RMS= 0.98130E-03 Markov E=    -401.7660019     t=    33606.9
Qu       9963 E=     -402.1740097471 steps=  517 RMS= 0.87405E-03 Markov E=    -402.1740132     t=    33608.5
Qu       9964 E=     -396.2719602678 steps=  571 RMS= 0.92574E-03 Markov E=    -402.1740097     t=    33610.3
Qu       9965 E=     -390.0387193788 steps=  755 RMS= 0.66588E-03 Markov E=    -402.1740097     t=    33612.9
Qu       9966 E=     -400.3133263695 steps=  467 RMS= 0.90413E-03 Markov E=    -402.1740097     t=    33614.2
Qu       9967 E=     -399.1540849587 steps=  629 RMS= 0.90784E-03 Markov E=    -400.3133264     t=    33616.3
Qu       9968 E=     3297.1106105853 steps= 1327 RMS= 0.94898E-03 Markov E=    -400.3133264     t=    33621.4
Qu       9969 E=     2098.3365230029 steps=  984 RMS= 0.93326E-03 Markov E=    -400.3133264     t=    33624.9
Qu       9970 E=     -385.7291685689 steps= 1147 RMS= 0.77628E-03 Markov E=    -400.3133264     t=    33629.4
WARNING - Quench    9971  did not converge
Qu       9971 E=  1073917.7077272730 steps=10000 RMS= 0.29524     Markov E=    -400.3133264     t=    33674.9
Qu       9972 E=     -399.3530809694 steps=  578 RMS= 0.96390E-03 Markov E=    -400.3133264     t=    33676.8
Qu       9973 E=     -387.6249660924 steps=  505 RMS= 0.86266E-03 Markov E=    -400.3133264     t=    33678.3
Qu       9974 E=     -380.3187904670 steps=  700 RMS= 0.79190E-03 Markov E=    -400.3133264     t=    33680.5
Qu       9975 E=     -389.8380740076 steps= 1081 RMS= 0.83961E-03 Markov E=    -400.3133264     t=    33684.5
Qu       9976 E=     -390.3988790327 steps=  832 RMS= 0.96184E-03 Markov E=    -400.3133264     t=    33687.5
Qu       9977 E=     -400.5728092383 steps=  548 RMS= 0.84653E-03 Markov E=    -400.3133264     t=    33689.2
Qu       9978 E=     -399.1917976438 steps=  653 RMS= 0.83078E-03 Markov E=    -400.5728092     t=    33691.4
Qu       9979 E=     -386.5667217985 steps= 1048 RMS= 0.71926E-03 Markov E=    -399.1917976     t=    33695.1
Qu       9980 E=     3308.2434940993 steps=  862 RMS= 0.83900E-03 Markov E=    -399.1917976     t=    33698.2
Qu       9981 E=     -391.2916062005 steps= 1002 RMS= 0.96630E-03 Markov E=    -399.1917976     t=    33701.9
Qu       9982 E=     -399.1918526045 steps=  917 RMS= 0.90920E-03 Markov E=    -399.1917976     t=    33705.2
Qu       9983 E=     -390.5381456132 steps=  757 RMS= 0.70649E-03 Markov E=    -399.1918526     t=    33707.8
Qu       9984 E=     -398.7985146482 steps=  511 RMS= 0.98803E-03 Markov E=    -399.1918526     t=    33709.4
Qu       9985 E=     -378.8111716217 steps=  696 RMS= 0.80637E-03 Markov E=    -399.1918526     t=    33711.7
Qu       9986 E=     -388.3687337012 steps=  629 RMS= 0.72943E-03 Markov E=    -399.1918526     t=    33713.7
Qu       9987 E=     -399.1918162320 steps=  467 RMS= 0.91633E-03 Markov E=    -399.1918526     t=    33715.1
Qu       9988 E=     -399.1918060060 steps=  603 RMS= 0.97191E-03 Markov E=    -399.1918162     t=    33717.0
Qu       9989 E=     -392.2530238120 steps=  767 RMS= 0.94002E-03 Markov E=    -399.1918060     t=    33719.7
Qu       9990 E=     -399.1918359363 steps=  775 RMS= 0.56131E-03 Markov E=    -399.1918060     t=    33722.4
Qu       9991 E=     -374.4153433054 steps= 1037 RMS= 0.70888E-03 Markov E=    -399.1918359     t=    33726.3
Qu       9992 E=     -387.0595917904 steps=  874 RMS= 0.59002E-03 Markov E=    -399.1918359     t=    33729.5
Qu       9993 E=     -399.1918466712 steps=  488 RMS= 0.84262E-03 Markov E=    -399.1918359     t=    33730.9
Qu       9994 E=     -396.5167577357 steps= 1247 RMS= 0.76603E-03 Markov E=    -399.1918467     t=    33735.7
Qu       9995 E=     -396.5166788990 steps=  820 RMS= 0.73818E-03 Markov E=    -396.5167577     t=    33738.6
Qu       9996 E=     -398.6186732217 steps=  747 RMS= 0.92159E-03 Markov E=    -396.5166789     t=    33741.3
Qu       9997 E=     -382.4029394403 steps= 1024 RMS= 0.97370E-03 Markov E=    -398.6186732     t=    33745.0
Qu       9998 E=     -398.6188579140 steps= 1136 RMS= 0.98015E-03 Markov E=    -398.6186732     t=    33749.2
Qu       9999 E=     -388.2650217781 steps=  938 RMS= 0.81645E-03 Markov E=    -398.6188579     t=    33752.6
Qu      10000 E=     -398.6187748953 steps=  843 RMS= 0.83691E-03 Markov E=    -398.6188579     t=    33755.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      10001 E=     -399.5332654360 steps=  855 RMS= 0.88696E-03 Markov E=    -398.6187749     t=    33758.6
Qu      10002 E=     -399.5332086755 steps=  410 RMS= 0.98728E-03 Markov E=    -399.5332654     t=    33759.8
Qu      10003 E=     -391.5283807862 steps=  501 RMS= 0.69662E-03 Markov E=    -399.5332087     t=    33761.3
Qu      10004 E=     -394.2485458090 steps=  572 RMS= 0.88834E-03 Markov E=    -399.5332087     t=    33763.1
Qu      10005 E=     -390.2860406621 steps=  894 RMS= 0.79714E-03 Markov E=    -399.5332087     t=    33766.3
Qu      10006 E=     -393.1544849966 steps=  808 RMS= 0.81061E-03 Markov E=    -399.5332087     t=    33769.2
Qu      10007 E=     -383.1215567294 steps= 1180 RMS= 0.86074E-03 Markov E=    -399.5332087     t=    33773.6
Qu      10008 E=     -399.5332933466 steps=  549 RMS= 0.76905E-03 Markov E=    -399.5332087     t=    33775.4
Qu      10009 E=     -398.6187738768 steps=  606 RMS= 0.96619E-03 Markov E=    -399.5332933     t=    33777.4
Qu      10010 E=     -388.1743710522 steps= 1068 RMS= 0.93971E-03 Markov E=    -398.6187739     t=    33781.5
Qu      10011 E=     -381.9428942391 steps=  716 RMS= 0.94873E-03 Markov E=    -398.6187739     t=    33783.9
Qu      10012 E=     -391.6830788788 steps=  814 RMS= 0.98399E-03 Markov E=    -398.6187739     t=    33786.8
Qu      10013 E=     -397.3853686932 steps=  842 RMS= 0.78659E-03 Markov E=    -398.6187739     t=    33789.8
Qu      10014 E=     -381.1378854013 steps=  781 RMS= 0.94032E-03 Markov E=    -398.6187739     t=    33792.5
Qu      10015 E=     -397.9347334782 steps=  410 RMS= 0.98494E-03 Markov E=    -398.6187739     t=    33793.7
Qu      10016 E=     -387.3431515237 steps= 1280 RMS= 0.99692E-03 Markov E=    -398.6187739     t=    33798.6
Qu      10017 E=     -390.9761719488 steps=  630 RMS= 0.83881E-03 Markov E=    -398.6187739     t=    33800.7
Qu      10018 E=     -398.6187507524 steps= 1205 RMS= 0.81152E-03 Markov E=    -398.6187739     t=    33805.1
Qu      10019 E=     -392.0877334126 steps= 1086 RMS= 0.84592E-03 Markov E=    -398.6187508     t=    33809.2
Qu      10020 E=     -399.5332501025 steps=  531 RMS= 0.91673E-03 Markov E=    -398.6187508     t=    33810.8
Qu      10021 E=     -395.4455636910 steps=  987 RMS= 0.79352E-03 Markov E=    -399.5332501     t=    33814.4
Qu      10022 E=     -398.6187619366 steps=  872 RMS= 0.88105E-03 Markov E=    -399.5332501     t=    33817.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10023  did not converge
Qu      10023 E=  1555131.5323177860 steps= 9723 RMS= 0.28635E-01 Markov E=    -398.6187619     t=    33861.3
Qu      10024 E=     -385.1758695601 steps=  575 RMS= 0.93433E-03 Markov E=    -398.6187619     t=    33863.1
Qu      10025 E=     -399.5332771350 steps=  766 RMS= 0.49980E-03 Markov E=    -398.6187619     t=    33865.7
Qu      10026 E=     -385.9357924691 steps= 1010 RMS= 0.69042E-03 Markov E=    -399.5332771     t=    33869.4
Qu      10027 E=     -398.6188383700 steps=  875 RMS= 0.77611E-03 Markov E=    -399.5332771     t=    33872.4
Qu      10028 E=     -398.6188835902 steps= 1193 RMS= 0.92862E-03 Markov E=    -398.6188384     t=    33876.9
WARNING - Quench   10029  did not converge
Qu      10029 E=   426579.0465527199 steps=10000 RMS= 0.19048     Markov E=    -398.6188836     t=    33922.2
Qu      10030 E=     -381.5955867327 steps= 1145 RMS= 0.94387E-03 Markov E=    -398.6188836     t=    33926.5
Qu      10031 E=     -378.6372803263 steps=  781 RMS= 0.75040E-03 Markov E=    -398.6188836     t=    33929.1
Qu      10032 E=     -398.6188239706 steps=  838 RMS= 0.70733E-03 Markov E=    -398.6188836     t=    33932.1
Qu      10033 E=     -397.6192629696 steps=  795 RMS= 0.51822E-03 Markov E=    -398.6188240     t=    33934.9
Qu      10034 E=     -388.8538995953 steps=  648 RMS= 0.84264E-03 Markov E=    -398.6188240     t=    33937.0
Qu      10035 E=     -395.4321714287 steps=  515 RMS= 0.92535E-03 Markov E=    -398.6188240     t=    33938.6
Qu      10036 E=     -394.9832040528 steps=  728 RMS= 0.68704E-03 Markov E=    -395.4321714     t=    33941.1
Qu      10037 E=   150085.9020258835 steps= 4036 RMS= 0.61876E-03 Markov E=    -394.9832041     t=    33958.7
Qu      10038 E=     -394.9832130258 steps=  847 RMS= 0.89944E-03 Markov E=    -394.9832041     t=    33961.7
Qu      10039 E=     -394.9832184804 steps=  974 RMS= 0.67652E-03 Markov E=    -394.9832130     t=    33965.2
Qu      10040 E=     -385.6049272883 steps=  650 RMS= 0.80556E-03 Markov E=    -394.9832185     t=    33967.3
Qu      10041 E=     -394.8426298859 steps=  984 RMS= 0.87683E-03 Markov E=    -394.9832185     t=    33970.9
Qu      10042 E=     3291.3600847254 steps=  836 RMS= 0.94883E-03 Markov E=    -394.9832185     t=    33973.8
Qu      10043 E=     2110.7299573254 steps=  773 RMS= 0.89485E-03 Markov E=    -394.9832185     t=    33976.4
Qu      10044 E=     -384.0667998859 steps=  834 RMS= 0.99454E-03 Markov E=    -394.9832185     t=    33979.3
Qu      10045 E=     -395.5004648950 steps=  592 RMS= 0.94285E-03 Markov E=    -394.9832185     t=    33981.2
Qu      10046 E=     -395.5004183563 steps=  821 RMS= 0.98590E-03 Markov E=    -395.5004649     t=    33984.1
Qu      10047 E=     -387.2271053303 steps=  696 RMS= 0.49964E-03 Markov E=    -395.5004184     t=    33986.4
Qu      10048 E=     -382.8758146961 steps=  670 RMS= 0.62625E-03 Markov E=    -395.5004184     t=    33988.6
Qu      10049 E=     -380.3867225882 steps=  753 RMS= 0.73956E-03 Markov E=    -395.5004184     t=    33991.2
Qu      10050 E=     -395.5004741722 steps=  746 RMS= 0.98652E-03 Markov E=    -395.5004184     t=    33993.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      10051 E=     -395.5004534973 steps=  948 RMS= 0.88702E-03 Markov E=    -395.5004742     t=    33997.1
Qu      10052 E=     -396.0060068173 steps=  856 RMS= 0.48198E-03 Markov E=    -395.5004535     t=    34000.2
Qu      10053 E=     -396.6636974088 steps=  558 RMS= 0.80817E-03 Markov E=    -396.0060068     t=    34002.0
Qu      10054 E=     -397.6770976499 steps=  779 RMS= 0.93164E-03 Markov E=    -396.6636974     t=    34004.7
Qu      10055 E=     -378.9702268215 steps=  604 RMS= 0.72790E-03 Markov E=    -397.6770976     t=    34006.5
Qu      10056 E=     -394.8429649604 steps=  963 RMS= 0.85387E-03 Markov E=    -397.6770976     t=    34010.0
WARNING - Quench   10057  did not converge
Qu      10057 E=  1050184.4457449670 steps=10000 RMS=  1.4372     Markov E=    -397.6770976     t=    34054.7
Qu      10058 E=     -389.7948527592 steps=  858 RMS= 0.56762E-03 Markov E=    -397.6770976     t=    34057.7
Qu      10059 E=     -388.3808048649 steps=  625 RMS= 0.74005E-03 Markov E=    -397.6770976     t=    34059.7
WARNING - Quench   10060  did not converge
Qu      10060 E=  1168984.7552509640 steps=10000 RMS=  3.4722     Markov E=    -397.6770976     t=    34104.3
Qu      10061 E=     -393.1050448263 steps=  889 RMS= 0.94680E-03 Markov E=    -397.6770976     t=    34107.5
WARNING - Quench   10062  did not converge
Qu      10062 E=  1549983.5529261430 steps=10000 RMS= 0.86005     Markov E=    -397.6770976     t=    34151.0
Qu      10063 E=     -394.7696804789 steps=  923 RMS= 0.96982E-03 Markov E=    -397.6770976     t=    34154.3
Qu      10064 E=     -385.7576996521 steps=  795 RMS= 0.80431E-03 Markov E=    -397.6770976     t=    34157.1
Qu      10065 E=     -397.6771143221 steps=  797 RMS= 0.89336E-03 Markov E=    -397.6770976     t=    34159.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10066  did not converge
Qu      10066 E=   426807.9932001101 steps= 9818 RMS= 0.24145E-02 Markov E=    -397.6771143     t=    34204.2
WARNING - Quench   10067  did not converge
Qu      10067 E=  1729117.4237745320 steps=10000 RMS=  2.0743     Markov E=    -397.6771143     t=    34249.2
Qu      10068 E=     -399.0518811323 steps=  672 RMS= 0.90641E-03 Markov E=    -397.6771143     t=    34251.5
Qu      10069 E=     -387.7409651300 steps=  686 RMS= 0.99687E-03 Markov E=    -399.0518811     t=    34253.7
Qu      10070 E=     -397.7479960005 steps=  942 RMS= 0.73999E-03 Markov E=    -399.0518811     t=    34257.1
Qu      10071 E=     -376.5119372526 steps=  766 RMS= 0.88249E-03 Markov E=    -397.7479960     t=    34259.9
Qu      10072 E=     -391.1856046778 steps=  940 RMS= 0.93129E-03 Markov E=    -397.7479960     t=    34263.2
Qu      10073 E=     3271.4349787890 steps=  895 RMS= 0.72030E-03 Markov E=    -397.7479960     t=    34266.4
Qu      10074 E=     -398.2145754850 steps=  932 RMS= 0.75539E-03 Markov E=    -397.7479960     t=    34269.7
Qu      10075 E=     -382.4895738101 steps=  895 RMS= 0.87060E-03 Markov E=    -398.2145755     t=    34272.9
Qu      10076 E=     -388.1587600736 steps=  827 RMS= 0.96160E-03 Markov E=    -398.2145755     t=    34275.8
Qu      10077 E=     -399.7177493939 steps=  648 RMS= 0.91365E-03 Markov E=    -398.2145755     t=    34277.9
Qu      10078 E=     2095.9632348128 steps=  673 RMS= 0.91703E-03 Markov E=    -399.7177494     t=    34280.2
Qu      10079 E=     -402.8300009666 steps= 1225 RMS= 0.84265E-03 Markov E=    -399.7177494     t=    34284.8
Qu      10080 E=     -376.6518888528 steps=  736 RMS= 0.62478E-03 Markov E=    -402.8300010     t=    34287.2
Qu      10081 E=     -386.5939485454 steps=  879 RMS= 0.96453E-03 Markov E=    -402.8300010     t=    34290.3
Qu      10082 E=     -386.2697727835 steps=  804 RMS= 0.97466E-03 Markov E=    -402.8300010     t=    34293.0
Qu      10083 E=     -387.0477832380 steps=  799 RMS= 0.96900E-03 Markov E=    -402.8300010     t=    34295.6
Qu      10084 E=     -382.2608688471 steps=  451 RMS= 0.61487E-03 Markov E=    -402.8300010     t=    34296.8
Qu      10085 E=     -385.2242155659 steps=  911 RMS= 0.65654E-03 Markov E=    -402.8300010     t=    34300.0
Qu      10086 E=     -402.3996629581 steps=  396 RMS= 0.95369E-03 Markov E=    -402.8300010     t=    34301.1
Qu      10087 E=     -394.0850065241 steps= 1206 RMS= 0.93769E-03 Markov E=    -402.8300010     t=    34305.6
Qu      10088 E=     -389.1859943779 steps=  638 RMS= 0.87543E-03 Markov E=    -402.8300010     t=    34307.7
Qu      10089 E=     -393.6406663448 steps=  594 RMS= 0.78914E-03 Markov E=    -402.8300010     t=    34309.5
Qu      10090 E=     -384.4026865939 steps=  867 RMS= 0.83023E-03 Markov E=    -402.8300010     t=    34312.6
Qu      10091 E=     -382.9667863516 steps= 1062 RMS= 0.53699E-03 Markov E=    -402.8300010     t=    34316.3
Qu      10092 E=     -378.6082409609 steps=  627 RMS= 0.90530E-03 Markov E=    -402.8300010     t=    34318.3
Qu      10093 E=     -380.8371920379 steps=  750 RMS= 0.66193E-03 Markov E=    -402.8300010     t=    34320.9
Qu      10094 E=     -385.6319127934 steps=  609 RMS= 0.85636E-03 Markov E=    -402.8300010     t=    34322.8
Qu      10095 E=     -398.8050136182 steps= 1340 RMS= 0.92842E-03 Markov E=    -402.8300010     t=    34327.9
Qu      10096 E=     -385.3825561532 steps=  671 RMS= 0.87837E-03 Markov E=    -402.8300010     t=    34330.1
Qu      10097 E=     -386.2920057058 steps=  645 RMS= 0.93673E-03 Markov E=    -402.8300010     t=    34332.2
Qu      10098 E=     -382.6040768300 steps=  735 RMS= 0.95759E-03 Markov E=    -402.8300010     t=    34334.8
Qu      10099 E=     -377.3955475766 steps=  900 RMS= 0.92744E-03 Markov E=    -402.8300010     t=    34338.0
Qu      10100 E=     -388.6713877300 steps= 1252 RMS= 0.93228E-03 Markov E=    -402.8300010     t=    34342.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      10101 E=     -385.8260579545 steps=  734 RMS= 0.95321E-03 Markov E=    -402.8300010     t=    34345.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10102  did not converge
Qu      10102 E=   148388.8187265778 steps=  144 RMS=  22.485     Markov E=    -402.8300010     t=    34346.6
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      10103 E=     -387.2805805296 steps=  889 RMS= 0.49852E-03 Markov E=    -402.8300010     t=    34349.7
Qu      10104 E=     -394.7254320074 steps=  810 RMS= 0.96775E-03 Markov E=    -402.8300010     t=    34352.7
Qu      10105 E=     -387.3671262425 steps= 1164 RMS= 0.65821E-03 Markov E=    -402.8300010     t=    34356.8
Qu      10106 E=     -381.6328364859 steps=  731 RMS= 0.87617E-03 Markov E=    -402.8300010     t=    34359.3
Qu      10107 E=     -383.1659530119 steps=  863 RMS= 0.70401E-03 Markov E=    -402.8300010     t=    34362.3
Qu      10108 E=     -386.1970575136 steps=  591 RMS= 0.94706E-03 Markov E=    -402.8300010     t=    34364.2
Qu      10109 E=     -385.7004747353 steps= 1017 RMS= 0.89841E-03 Markov E=    -402.8300010     t=    34368.0
Qu      10110 E=     -380.5414351066 steps=  604 RMS= 0.94311E-03 Markov E=    -402.8300010     t=    34369.9
Qu      10111 E=     -401.3875809910 steps=  529 RMS= 0.99176E-03 Markov E=    -402.8300010     t=    34371.4
Qu      10112 E=     -396.6626861457 steps=  701 RMS= 0.84826E-03 Markov E=    -401.3875810     t=    34373.8
Qu      10113 E=     -397.1042608644 steps=  599 RMS= 0.95587E-03 Markov E=    -401.3875810     t=    34375.7
Qu      10114 E=     3312.5888249332 steps= 1253 RMS= 0.94765E-03 Markov E=    -401.3875810     t=    34380.6
Qu      10115 E=     -396.4346742585 steps= 1034 RMS= 0.86092E-03 Markov E=    -401.3875810     t=    34384.4
Qu      10116 E=     -385.3401880287 steps=  746 RMS= 0.68246E-03 Markov E=    -401.3875810     t=    34386.9
Qu      10117 E=     -395.4189002457 steps=  525 RMS= 0.94122E-03 Markov E=    -401.3875810     t=    34388.5
Qu      10118 E=     -400.0076591094 steps=  735 RMS= 0.98227E-03 Markov E=    -401.3875810     t=    34391.0
Qu      10119 E=     -391.8273930902 steps=  526 RMS= 0.99600E-03 Markov E=    -400.0076591     t=    34392.6
newres> Moving current best minimum to position      1 in the AVOID list E=    -407.8979658    
newres> Energy has not improved since step     5118 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      10120 E=     -393.2577928754 steps=  567 RMS= 0.96732E-03 Markov E=    -400.0076539     t=    34396.2
Qu      10121 E=     -378.0612007999 steps=  774 RMS= 0.62694E-03 Markov E=    -400.0076539     t=    34398.8
Qu      10122 E=     -381.2128751694 steps=  919 RMS= 0.60502E-03 Markov E=    -400.0076539     t=    34402.1
Qu      10123 E=     -389.6294606796 steps=  957 RMS= 0.83439E-03 Markov E=    -400.0076539     t=    34405.4
Qu      10124 E=     -390.8806851596 steps=  692 RMS= 0.97553E-03 Markov E=    -400.0076539     t=    34407.7
Qu      10125 E=     -390.1726906589 steps=  509 RMS= 0.56301E-03 Markov E=    -400.0076539     t=    34409.2
Qu      10126 E=     -379.8123357269 steps=  735 RMS= 0.85809E-03 Markov E=    -400.0076539     t=    34411.7
Qu      10127 E=     -396.0805922057 steps=  634 RMS= 0.85323E-03 Markov E=    -400.0076539     t=    34413.8
Qu      10128 E=     -397.4955399458 steps=  830 RMS= 0.83425E-03 Markov E=    -400.0076539     t=    34416.7
Qu      10129 E=     -384.8523342010 steps=  601 RMS= 0.79357E-03 Markov E=    -400.0076539     t=    34418.7
Qu      10130 E=     -370.8490899821 steps=  832 RMS= 0.79728E-03 Markov E=    -400.0076539     t=    34421.2
Qu      10131 E=     -400.0075937919 steps=  490 RMS= 0.95440E-03 Markov E=    -400.0076539     t=    34422.7
Qu      10132 E=     -394.9914461468 steps=  570 RMS= 0.86279E-03 Markov E=    -400.0075938     t=    34424.5
Qu      10133 E=     -384.6520836985 steps=  836 RMS= 0.98169E-03 Markov E=    -400.0075938     t=    34427.4
Qu      10134 E=     -397.9173964658 steps=  791 RMS= 0.90758E-03 Markov E=    -400.0075938     t=    34430.1
Qu      10135 E=     -388.6326258935 steps=  928 RMS= 0.61323E-03 Markov E=    -400.0075938     t=    34433.2
Qu      10136 E=     -395.0842990177 steps=  711 RMS= 0.91514E-03 Markov E=    -400.0075938     t=    34435.7
Qu      10137 E=     -381.6217675548 steps=  824 RMS= 0.85151E-03 Markov E=    -400.0075938     t=    34438.6
Qu      10138 E=     -381.2840210834 steps=  970 RMS= 0.85962E-03 Markov E=    -400.0075938     t=    34442.2
Qu      10139 E=     -386.5969850584 steps=  904 RMS= 0.95607E-03 Markov E=    -400.0075938     t=    34445.3
Qu      10140 E=     -391.6944022029 steps=  667 RMS= 0.85812E-03 Markov E=    -400.0075938     t=    34447.5
Qu      10141 E=     -402.0926807364 steps=  660 RMS= 0.65774E-03 Markov E=    -400.0075938     t=    34449.7
Qu      10142 E=     -384.9808997497 steps=  502 RMS= 0.99703E-03 Markov E=    -402.0926807     t=    34451.2
Qu      10143 E=     -360.9117756947 steps=  828 RMS= 0.91815E-03 Markov E=    -402.0926807     t=    34454.1
Qu      10144 E=     -392.1087660172 steps=  783 RMS= 0.97871E-03 Markov E=    -402.0926807     t=    34456.8
Qu      10145 E=     -384.5165708668 steps=  849 RMS= 0.83883E-03 Markov E=    -402.0926807     t=    34459.8
Qu      10146 E=     -387.7049627521 steps=  732 RMS= 0.92678E-03 Markov E=    -402.0926807     t=    34462.1
Qu      10147 E=     -398.8162489979 steps=  690 RMS= 0.90581E-03 Markov E=    -402.0926807     t=    34464.4
Qu      10148 E=     -379.9961843832 steps= 1060 RMS= 0.69475E-03 Markov E=    -402.0926807     t=    34468.3
Qu      10149 E=     -386.1143334660 steps=  883 RMS= 0.93212E-03 Markov E=    -402.0926807     t=    34471.3
Qu      10150 E=     -394.2746834184 steps=  762 RMS= 0.84178E-03 Markov E=    -402.0926807     t=    34473.9
Acceptance ratio for previous     50 steps=  0.0938  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      10151 E=     -387.6595656693 steps=  573 RMS= 0.92436E-03 Markov E=    -402.0926807     t=    34475.7
Qu      10152 E=     -392.1088303259 steps=  459 RMS= 0.98658E-03 Markov E=    -402.0926807     t=    34477.0
Qu      10153 E=     2977.8744180465 steps=  775 RMS= 0.99101E-03 Markov E=    -402.0926807     t=    34479.7
Qu      10154 E=     -383.5633470051 steps=  726 RMS= 0.80202E-03 Markov E=    -402.0926807     t=    34482.2
Qu      10155 E=     -391.4065775710 steps=  661 RMS= 0.73038E-03 Markov E=    -402.0926807     t=    34484.3
Qu      10156 E=     -395.8216284443 steps=  788 RMS= 0.80159E-03 Markov E=    -402.0926807     t=    34487.1
Qu      10157 E=     -388.2226713415 steps=  870 RMS= 0.89547E-03 Markov E=    -402.0926807     t=    34490.1
Qu      10158 E=     -396.5919760801 steps=  921 RMS= 0.85165E-03 Markov E=    -402.0926807     t=    34493.4
Qu      10159 E=     -394.1973422426 steps=  580 RMS= 0.94653E-03 Markov E=    -402.0926807     t=    34495.2
Qu      10160 E=     -385.6827258235 steps=  830 RMS= 0.93301E-03 Markov E=    -402.0926807     t=    34497.9
Qu      10161 E=     -386.8234634317 steps=  813 RMS= 0.77730E-03 Markov E=    -402.0926807     t=    34500.8
Qu      10162 E=     -385.1421199583 steps=  894 RMS= 0.91641E-03 Markov E=    -402.0926807     t=    34503.8
Qu      10163 E=     -392.1088363475 steps=  573 RMS= 0.82319E-03 Markov E=    -402.0926807     t=    34505.6
Qu      10164 E=     -394.7290811847 steps= 1185 RMS= 0.98544E-03 Markov E=    -402.0926807     t=    34510.0
Qu      10165 E=     -377.5974898948 steps=  679 RMS= 0.80059E-03 Markov E=    -402.0926807     t=    34512.2
Qu      10166 E=     -385.8559877962 steps=  462 RMS= 0.97031E-03 Markov E=    -402.0926807     t=    34513.6
Qu      10167 E=     -387.7804473656 steps=  863 RMS= 0.62257E-03 Markov E=    -402.0926807     t=    34516.4
Qu      10168 E=     2107.1536166649 steps=  697 RMS= 0.77725E-03 Markov E=    -402.0926807     t=    34518.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10169  did not converge
Qu      10169 E=     -392.1644789191 steps=  995 RMS=  1.2460     Markov E=    -402.0926807     t=    34522.3
Qu      10170 E=     -392.1088453990 steps=  573 RMS= 0.49461E-03 Markov E=    -402.0926807     t=    34524.1
WARNING - Quench   10171  did not converge
Qu      10171 E=   402462.8143202530 steps=10000 RMS= 0.71122     Markov E=    -402.0926807     t=    34568.6
Qu      10172 E=     -383.4526786530 steps=  611 RMS= 0.93060E-03 Markov E=    -402.0926807     t=    34570.6
Qu      10173 E=     -384.1957322717 steps=  687 RMS= 0.91333E-03 Markov E=    -402.0926807     t=    34572.9
Qu      10174 E=     -401.1158261099 steps=  461 RMS= 0.97290E-03 Markov E=    -402.0926807     t=    34574.2
Qu      10175 E=     -383.4357751570 steps=  753 RMS= 0.88902E-03 Markov E=    -401.1158261     t=    34576.7
Qu      10176 E=     -386.7505365261 steps=  740 RMS= 0.89825E-03 Markov E=    -401.1158261     t=    34579.1
Qu      10177 E=     -387.7921239638 steps=  725 RMS= 0.89317E-03 Markov E=    -401.1158261     t=    34581.5
Qu      10178 E=     -396.0745613364 steps= 1026 RMS= 0.82227E-03 Markov E=    -401.1158261     t=    34585.4
Qu      10179 E=     -399.5777849395 steps= 1047 RMS= 0.75586E-03 Markov E=    -401.1158261     t=    34589.3
Qu      10180 E=     -360.3458762255 steps=  606 RMS= 0.86505E-03 Markov E=    -401.1158261     t=    34591.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10181  did not converge
Qu      10181 E=     -380.3101756513 steps=  990 RMS= 0.94209E-01 Markov E=    -401.1158261     t=    34594.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10182  did not converge
Qu      10182 E=     -386.6105060007 steps=  994 RMS= 0.26591E-01 Markov E=    -401.1158261     t=    34598.3
Qu      10183 E=     -401.1158377411 steps=  361 RMS= 0.99106E-03 Markov E=    -401.1158261     t=    34599.2
Qu      10184 E=     -370.8644343239 steps=  849 RMS= 0.76159E-03 Markov E=    -401.1158377     t=    34602.2
Qu      10185 E=     -388.4131893515 steps=  647 RMS= 0.98827E-03 Markov E=    -401.1158377     t=    34604.3
Qu      10186 E=     -401.3063060916 steps=  533 RMS= 0.90565E-03 Markov E=    -401.1158377     t=    34605.9
Qu      10187 E=     -394.6403112219 steps=  460 RMS= 0.83203E-03 Markov E=    -401.3063061     t=    34607.2
Qu      10188 E=     -401.3062423038 steps=  759 RMS= 0.82855E-03 Markov E=    -401.3063061     t=    34609.8
Qu      10189 E=     -388.4506413679 steps=  898 RMS= 0.81766E-03 Markov E=    -401.3062423     t=    34612.8
Qu      10190 E=     -377.5279767678 steps=  787 RMS= 0.97899E-03 Markov E=    -401.3062423     t=    34615.3
Qu      10191 E=     -394.5850715040 steps=  984 RMS= 0.85450E-03 Markov E=    -401.3062423     t=    34618.9
Qu      10192 E=     -385.3886249104 steps=  869 RMS= 0.78311E-03 Markov E=    -401.3062423     t=    34621.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10193  did not converge
Qu      10193 E=     -391.3265744807 steps=  995 RMS=  147.65     Markov E=    -401.3062423     t=    34625.4
Qu      10194 E=     -372.0765484090 steps=  695 RMS= 0.85774E-03 Markov E=    -401.3062423     t=    34627.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10195  did not converge
Qu      10195 E=     -393.3032497223 steps=  987 RMS= 0.35638E-01 Markov E=    -401.3062423     t=    34631.5
Qu      10196 E=     -387.8671954756 steps=  644 RMS= 0.90138E-03 Markov E=    -401.3062423     t=    34633.5
Qu      10197 E=     -378.0741298237 steps=  756 RMS= 0.95899E-03 Markov E=    -401.3062423     t=    34636.0
Qu      10198 E=     -396.8389252468 steps=  493 RMS= 0.93312E-03 Markov E=    -401.3062423     t=    34637.5
WARNING - Quench   10199  did not converge
Qu      10199 E=   402475.9984050784 steps=10000 RMS=  1.1755     Markov E=    -401.3062423     t=    34676.9
Qu      10200 E=     -397.3612837597 steps=  717 RMS= 0.93821E-03 Markov E=    -401.3062423     t=    34679.1
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      10201 E=     -386.6846546688 steps=  771 RMS= 0.74402E-03 Markov E=    -401.3062423     t=    34681.7
Qu      10202 E=     -401.6631952177 steps=  643 RMS= 0.95859E-03 Markov E=    -401.3062423     t=    34683.8
Qu      10203 E=     -374.3909435137 steps=  690 RMS= 0.83914E-03 Markov E=    -401.6631952     t=    34686.1
WARNING - Quench   10204  did not converge
Qu      10204 E=  1063473.5918892600 steps=10000 RMS= 0.86498     Markov E=    -401.6631952     t=    34730.3
Qu      10205 E=     -398.2742707001 steps=  609 RMS= 0.92934E-03 Markov E=    -401.6631952     t=    34732.3
Qu      10206 E=     -389.3505205429 steps=  696 RMS= 0.94213E-03 Markov E=    -398.2742707     t=    34734.5
Qu      10207 E=     -385.4531138137 steps=  838 RMS= 0.72813E-03 Markov E=    -398.2742707     t=    34737.4
Qu      10208 E=     -398.2742247812 steps=  463 RMS= 0.99877E-03 Markov E=    -398.2742707     t=    34738.8
Qu      10209 E=     -397.1717147559 steps=  644 RMS= 0.95071E-03 Markov E=    -398.2742248     t=    34740.8
Qu      10210 E=     -385.0155282702 steps=  586 RMS= 0.86699E-03 Markov E=    -398.2742248     t=    34742.7
Qu      10211 E=     -397.1280484805 steps=  754 RMS= 0.96363E-03 Markov E=    -398.2742248     t=    34745.3
Qu      10212 E=     -390.7836693141 steps=  843 RMS= 0.47488E-03 Markov E=    -397.1280485     t=    34748.3
Qu      10213 E=     -375.5885938238 steps=  488 RMS= 0.99142E-03 Markov E=    -397.1280485     t=    34749.7
Qu      10214 E=     -387.6942256003 steps=  945 RMS= 0.91513E-03 Markov E=    -397.1280485     t=    34753.1
Qu      10215 E=     -389.8788897360 steps=  734 RMS= 0.99504E-03 Markov E=    -397.1280485     t=    34755.6
Qu      10216 E=     -380.3557274474 steps=  518 RMS= 0.95208E-03 Markov E=    -397.1280485     t=    34757.1
Qu      10217 E=     -387.1675068471 steps=  880 RMS= 0.82107E-03 Markov E=    -397.1280485     t=    34760.1
Qu      10218 E=     -399.0703634125 steps=  952 RMS= 0.94576E-03 Markov E=    -397.1280485     t=    34763.6
Qu      10219 E=     -391.7345576034 steps=  596 RMS= 0.93729E-03 Markov E=    -399.0703634     t=    34765.6
Qu      10220 E=     -396.7464028576 steps=  494 RMS= 0.94592E-03 Markov E=    -399.0703634     t=    34767.0
Qu      10221 E=     -386.6896676231 steps=  528 RMS= 0.89859E-03 Markov E=    -399.0703634     t=    34768.7
Qu      10222 E=     -373.9150082226 steps=  614 RMS= 0.89256E-03 Markov E=    -399.0703634     t=    34770.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10223  did not converge
Qu      10223 E=     -379.2759028728 steps=  988 RMS= 0.10324     Markov E=    -399.0703634     t=    34774.1
Qu      10224 E=     -363.5260455583 steps=  875 RMS= 0.78562E-03 Markov E=    -399.0703634     t=    34777.2
Qu      10225 E=     -374.3181365873 steps=  699 RMS= 0.74171E-03 Markov E=    -399.0703634     t=    34779.5
Qu      10226 E=     -385.7391165549 steps=  603 RMS= 0.97860E-03 Markov E=    -399.0703634     t=    34781.5
Qu      10227 E=     -394.7435000757 steps=  433 RMS= 0.99075E-03 Markov E=    -399.0703634     t=    34782.7
Qu      10228 E=     -384.9718636314 steps=  776 RMS= 0.98981E-03 Markov E=    -399.0703634     t=    34785.4
Qu      10229 E=     -386.2700014845 steps=  965 RMS= 0.58751E-03 Markov E=    -399.0703634     t=    34789.0
Qu      10230 E=     -391.5966226662 steps=  678 RMS= 0.92513E-03 Markov E=    -399.0703634     t=    34791.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10231  did not converge
Qu      10231 E=     -382.8717558793 steps=  998 RMS= 0.36084E-01 Markov E=    -399.0703634     t=    34794.8
Qu      10232 E=     -392.8619267776 steps=  738 RMS= 0.66464E-03 Markov E=    -399.0703634     t=    34797.3
Qu      10233 E=     -386.5597068001 steps=  496 RMS= 0.87385E-03 Markov E=    -399.0703634     t=    34798.8
Qu      10234 E=     -359.3568032393 steps=  696 RMS= 0.69237E-03 Markov E=    -399.0703634     t=    34801.1
Qu      10235 E=     -393.9045694010 steps=  727 RMS= 0.60345E-03 Markov E=    -399.0703634     t=    34803.7
Qu      10236 E=     -388.0957692108 steps=  945 RMS= 0.93409E-03 Markov E=    -399.0703634     t=    34807.0
Qu      10237 E=     -386.3706297007 steps=  811 RMS= 0.81041E-03 Markov E=    -399.0703634     t=    34809.8
Qu      10238 E=     -399.0703501383 steps=  766 RMS= 0.84563E-03 Markov E=    -399.0703634     t=    34812.5
Qu      10239 E=     -389.6354939566 steps=  777 RMS= 0.83471E-03 Markov E=    -399.0703501     t=    34815.2
Qu      10240 E=     -382.5369051975 steps=  668 RMS= 0.88209E-03 Markov E=    -399.0703501     t=    34817.3
Qu      10241 E=     -390.9304103484 steps=  680 RMS= 0.96362E-03 Markov E=    -399.0703501     t=    34819.5
Qu      10242 E=     -369.5329989346 steps=  578 RMS= 0.70346E-03 Markov E=    -399.0703501     t=    34821.4
Qu      10243 E=     -400.7130091756 steps=  769 RMS= 0.72188E-03 Markov E=    -399.0703501     t=    34824.0
Qu      10244 E=     -399.3755438552 steps=  501 RMS= 0.90433E-03 Markov E=    -400.7130092     t=    34825.5
Qu      10245 E=     -387.6108500572 steps=  944 RMS= 0.87722E-03 Markov E=    -399.3755439     t=    34828.8
Qu      10246 E=     -400.1296123862 steps=  889 RMS= 0.68477E-03 Markov E=    -399.3755439     t=    34831.9
Qu      10247 E=     -398.6852856043 steps=  513 RMS= 0.91548E-03 Markov E=    -400.1296124     t=    34833.4
Qu      10248 E=     -383.0824065324 steps=  755 RMS= 0.82797E-03 Markov E=    -400.1296124     t=    34835.8
WARNING - Quench   10249  did not converge
Qu      10249 E=  1689947.7030890310 steps=10000 RMS=  6.3279     Markov E=    -400.1296124     t=    34880.0
Qu      10250 E=     -386.6985515391 steps=  648 RMS= 0.98700E-03 Markov E=    -400.1296124     t=    34882.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      10251 E=     -388.1332264554 steps=  640 RMS= 0.89780E-03 Markov E=    -400.1296124     t=    34884.2
Qu      10252 E=     -400.3027263387 steps=  511 RMS= 0.96049E-03 Markov E=    -400.1296124     t=    34885.8
Qu      10253 E=     -392.3935106875 steps=  612 RMS= 0.85690E-03 Markov E=    -400.3027263     t=    34887.7
Qu      10254 E=     -399.8170863440 steps=  492 RMS= 0.93517E-03 Markov E=    -400.3027263     t=    34889.2
Qu      10255 E=     -387.2601051046 steps=  877 RMS= 0.92283E-03 Markov E=    -400.3027263     t=    34892.2
Qu      10256 E=     -365.9947723603 steps=  825 RMS= 0.96064E-03 Markov E=    -400.3027263     t=    34895.0
Qu      10257 E=     2993.1644141208 steps=  748 RMS= 0.94901E-03 Markov E=    -400.3027263     t=    34897.5
Qu      10258 E=     -400.0998046506 steps=  728 RMS= 0.88703E-03 Markov E=    -400.3027263     t=    34900.0
Qu      10259 E=     -382.9717880895 steps= 1121 RMS= 0.61517E-03 Markov E=    -400.0998047     t=    34904.1
Qu      10260 E=     -383.5866226437 steps=  942 RMS= 0.87632E-03 Markov E=    -400.0998047     t=    34907.5
Qu      10261 E=     -383.1832442355 steps=  952 RMS= 0.91437E-03 Markov E=    -400.0998047     t=    34911.0
Qu      10262 E=     -400.0997852372 steps=  555 RMS= 0.98940E-03 Markov E=    -400.0998047     t=    34912.7
Qu      10263 E=     -389.5770358784 steps=  629 RMS= 0.89349E-03 Markov E=    -400.0997852     t=    34914.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10264  did not converge
Qu      10264 E=     -381.1527949123 steps=  990 RMS= 0.23453E-02 Markov E=    -400.0997852     t=    34918.5
Qu      10265 E=     -383.9586590296 steps=  641 RMS= 0.89552E-03 Markov E=    -400.0997852     t=    34920.6
Qu      10266 E=     -388.8324318377 steps=  766 RMS= 0.99514E-03 Markov E=    -400.0997852     t=    34923.2
Qu      10267 E=     -382.1910399490 steps=  741 RMS= 0.80597E-03 Markov E=    -400.0997852     t=    34925.6
Qu      10268 E=     3314.8772623125 steps=  748 RMS= 0.95271E-03 Markov E=    -400.0997852     t=    34928.2
Qu      10269 E=     -400.0996496432 steps=  640 RMS= 0.95668E-03 Markov E=    -400.0997852     t=    34930.3
Qu      10270 E=     -400.0997794527 steps=  424 RMS= 0.73415E-03 Markov E=    -400.0996496     t=    34931.4
Qu      10271 E=     -392.4179853811 steps=  482 RMS= 0.83361E-03 Markov E=    -400.0997795     t=    34932.9
Qu      10272 E=     -394.2140226885 steps=  496 RMS= 0.90259E-03 Markov E=    -400.0997795     t=    34934.3
Qu      10273 E=     -386.4334763586 steps=  641 RMS= 0.83274E-03 Markov E=    -400.0997795     t=    34936.3
Qu      10274 E=     -399.1829791604 steps=  440 RMS= 0.74740E-03 Markov E=    -400.0997795     t=    34937.6
WARNING - Quench   10275  did not converge
Qu      10275 E=  1734951.4569245620 steps=10000 RMS=  2.5589     Markov E=    -400.0997795     t=    34983.0
Qu      10276 E=     -386.4329721251 steps=  773 RMS= 0.40383E-03 Markov E=    -400.0997795     t=    34985.5
Qu      10277 E=     -380.2701205749 steps=  736 RMS= 0.99754E-03 Markov E=    -400.0997795     t=    34988.0
Qu      10278 E=     -398.9613767477 steps=  609 RMS= 0.91067E-03 Markov E=    -400.0997795     t=    34989.9
Qu      10279 E=     -370.0063771570 steps= 1111 RMS= 0.94432E-03 Markov E=    -398.9613767     t=    34994.0
Qu      10280 E=     -383.6456692427 steps=  731 RMS= 0.60837E-03 Markov E=    -398.9613767     t=    34996.5
Qu      10281 E=     -395.9131767661 steps=  638 RMS= 0.81828E-03 Markov E=    -398.9613767     t=    34998.6
Qu      10282 E=     -384.3782839523 steps=  533 RMS= 0.94495E-03 Markov E=    -395.9131768     t=    35000.2
Qu      10283 E=     -395.9131531559 steps=  626 RMS= 0.99911E-03 Markov E=    -395.9131768     t=    35002.2
Qu      10284 E=     -378.2895288789 steps=  602 RMS= 0.87417E-03 Markov E=    -395.9131532     t=    35004.1
Qu      10285 E=     -386.4361061935 steps=  739 RMS= 0.69309E-03 Markov E=    -395.9131532     t=    35006.5
Qu      10286 E=     -374.0345208769 steps=  638 RMS= 0.74701E-03 Markov E=    -395.9131532     t=    35008.5
Qu      10287 E=     -392.4409183289 steps=  953 RMS= 0.90097E-03 Markov E=    -395.9131532     t=    35012.0
Qu      10288 E=     -395.9132258576 steps=  501 RMS= 0.81948E-03 Markov E=    -395.9131532     t=    35013.5
Qu      10289 E=     -397.4691758439 steps=  461 RMS= 0.75526E-03 Markov E=    -395.9132259     t=    35014.8
Qu      10290 E=     -391.6628099644 steps=  600 RMS= 0.96552E-03 Markov E=    -397.4691758     t=    35016.7
Qu      10291 E=     -395.8565320866 steps=  447 RMS= 0.98252E-03 Markov E=    -397.4691758     t=    35018.0
Qu      10292 E=     -386.1829284420 steps=  926 RMS= 0.97058E-03 Markov E=    -397.4691758     t=    35021.2
Qu      10293 E=     -380.6749050303 steps=  732 RMS= 0.97404E-03 Markov E=    -397.4691758     t=    35023.7
Qu      10294 E=     -398.8255968617 steps=  732 RMS= 0.97591E-03 Markov E=    -397.4691758     t=    35026.2
Qu      10295 E=     -393.7541226866 steps=  904 RMS= 0.83044E-03 Markov E=    -398.8255969     t=    35029.4
Qu      10296 E=     3319.7360587472 steps=  828 RMS= 0.73360E-03 Markov E=    -398.8255969     t=    35032.2
Qu      10297 E=     -395.9644667275 steps=  572 RMS= 0.94724E-03 Markov E=    -398.8255969     t=    35034.0
Qu      10298 E=     -398.8256151840 steps=  397 RMS= 0.94745E-03 Markov E=    -398.8255969     t=    35035.0
Qu      10299 E=     -393.0002658269 steps=  492 RMS= 0.96514E-03 Markov E=    -398.8256152     t=    35036.5
Qu      10300 E=     -398.8350217478 steps=  711 RMS= 0.74706E-03 Markov E=    -398.8256152     t=    35038.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      10301 E=     -381.9436854490 steps=  816 RMS= 0.87674E-03 Markov E=    -398.8350217     t=    35041.7
Qu      10302 E=     -389.5496005829 steps=  936 RMS= 0.95962E-03 Markov E=    -398.8350217     t=    35045.0
Qu      10303 E=     -383.2151994430 steps=  735 RMS= 0.94103E-03 Markov E=    -398.8350217     t=    35047.5
Qu      10304 E=     -398.8254644146 steps=  819 RMS= 0.74916E-03 Markov E=    -398.8350217     t=    35050.4
Qu      10305 E=     -386.1341290042 steps=  951 RMS= 0.95454E-03 Markov E=    -398.8254644     t=    35053.8
Qu      10306 E=     -378.1946955960 steps=  854 RMS= 0.96859E-03 Markov E=    -398.8254644     t=    35056.7
Qu      10307 E=     -397.1735205575 steps=  381 RMS= 0.82489E-03 Markov E=    -398.8254644     t=    35057.7
Qu      10308 E=     -396.9519853089 steps=  499 RMS= 0.78785E-03 Markov E=    -397.1735206     t=    35059.2
Qu      10309 E=     -388.9554671925 steps=  643 RMS= 0.68347E-03 Markov E=    -396.9519853     t=    35061.3
Qu      10310 E=     -397.0127740655 steps=  702 RMS= 0.66717E-03 Markov E=    -396.9519853     t=    35063.6
Qu      10311 E=     -388.0371745570 steps=  744 RMS= 0.70740E-03 Markov E=    -397.0127741     t=    35066.1
Qu      10312 E=     -367.8005341489 steps=  579 RMS= 0.91978E-03 Markov E=    -397.0127741     t=    35068.0
Qu      10313 E=     -381.7700329379 steps=  850 RMS= 0.77300E-03 Markov E=    -397.0127741     t=    35071.0
Qu      10314 E=     -397.0126862236 steps=  473 RMS= 0.86471E-03 Markov E=    -397.0127741     t=    35072.4
Qu      10315 E=     -380.8686835299 steps=  615 RMS= 0.76101E-03 Markov E=    -397.0126862     t=    35074.4
Qu      10316 E=     -378.2657362918 steps=  588 RMS= 0.99296E-03 Markov E=    -397.0126862     t=    35076.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10317  did not converge
Qu      10317 E=     -380.6538360713 steps=  994 RMS= 0.36172E-02 Markov E=    -397.0126862     t=    35079.8
Qu      10318 E=     -380.8069933914 steps=  693 RMS= 0.97168E-03 Markov E=    -397.0126862     t=    35082.1
Qu      10319 E=     -397.0127961930 steps=  965 RMS= 0.95526E-03 Markov E=    -397.0126862     t=    35085.6
Qu      10320 E=     -390.3888965451 steps=  652 RMS= 0.79270E-03 Markov E=    -397.0127962     t=    35087.8
Qu      10321 E=     -390.1044079258 steps=  866 RMS= 0.91061E-03 Markov E=    -397.0127962     t=    35090.8
Qu      10322 E=     -388.4656776437 steps=  922 RMS= 0.52845E-03 Markov E=    -397.0127962     t=    35094.0
Qu      10323 E=     -397.0126980115 steps=  764 RMS= 0.97800E-03 Markov E=    -397.0127962     t=    35096.6
Qu      10324 E=     -393.8637232489 steps=  548 RMS= 0.99339E-03 Markov E=    -397.0126980     t=    35098.3
Qu      10325 E=     -397.0126893055 steps=  929 RMS= 0.65652E-03 Markov E=    -397.0126980     t=    35101.7
Qu      10326 E=     -397.0126865846 steps=  501 RMS= 0.94158E-03 Markov E=    -397.0126893     t=    35103.2
Qu      10327 E=     -373.7752861267 steps= 1049 RMS= 0.77858E-03 Markov E=    -397.0126866     t=    35106.9
Qu      10328 E=     -388.1689353617 steps=  590 RMS= 0.85781E-03 Markov E=    -397.0126866     t=    35108.8
Qu      10329 E=     -378.2060986514 steps=  821 RMS= 0.96869E-03 Markov E=    -397.0126866     t=    35111.7
Qu      10330 E=     -382.6233163623 steps=  586 RMS= 0.76888E-03 Markov E=    -397.0126866     t=    35113.6
Qu      10331 E=     -380.2336288896 steps=  742 RMS= 0.89108E-03 Markov E=    -397.0126866     t=    35116.1
Qu      10332 E=     -397.0126766125 steps=  455 RMS= 0.95246E-03 Markov E=    -397.0126866     t=    35117.4
Qu      10333 E=     -397.0125556138 steps=  450 RMS= 0.88229E-03 Markov E=    -397.0126766     t=    35118.7
Qu      10334 E=     -387.5182570541 steps=  896 RMS= 0.52385E-03 Markov E=    -397.0125556     t=    35121.9
Qu      10335 E=     -397.0126857681 steps=  536 RMS= 0.98157E-03 Markov E=    -397.0125556     t=    35123.6
Qu      10336 E=     -397.0126760712 steps=  594 RMS= 0.98502E-03 Markov E=    -397.0126858     t=    35125.5
Qu      10337 E=     -385.9680414669 steps=  691 RMS= 0.84926E-03 Markov E=    -397.0126761     t=    35127.8
Qu      10338 E=     -382.5188886917 steps=  924 RMS= 0.91102E-03 Markov E=    -397.0126761     t=    35131.1
Qu      10339 E=     -392.9916744416 steps=  822 RMS= 0.81504E-03 Markov E=    -397.0126761     t=    35134.0
Qu      10340 E=     -397.0126952096 steps=  464 RMS= 0.91411E-03 Markov E=    -397.0126761     t=    35135.4
Qu      10341 E=     -383.6868985529 steps=  660 RMS= 0.79355E-03 Markov E=    -397.0126952     t=    35137.4
Qu      10342 E=     -382.1949442960 steps=  641 RMS= 0.78634E-03 Markov E=    -397.0126952     t=    35139.5
Qu      10343 E=     -387.9020124520 steps=  948 RMS= 0.93353E-03 Markov E=    -397.0126952     t=    35142.9
Qu      10344 E=     -388.1563037957 steps=  479 RMS= 0.82103E-03 Markov E=    -397.0126952     t=    35144.3
Qu      10345 E=     -397.0126963265 steps=  456 RMS= 0.95297E-03 Markov E=    -397.0126952     t=    35145.6
Qu      10346 E=     -392.6748328538 steps=  503 RMS= 0.82562E-03 Markov E=    -397.0126963     t=    35147.1
Qu      10347 E=     -384.1596691237 steps=  427 RMS= 0.93509E-03 Markov E=    -397.0126963     t=    35148.2
Qu      10348 E=     -386.6525945712 steps=  709 RMS= 0.73880E-03 Markov E=    -397.0126963     t=    35150.6
Qu      10349 E=     -396.9727637146 steps=  714 RMS= 0.98779E-03 Markov E=    -397.0126963     t=    35153.0
Qu      10350 E=     -397.0126787457 steps=  527 RMS= 0.94926E-03 Markov E=    -396.9727637     t=    35154.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      10351 E=     -384.4801176338 steps=  905 RMS= 0.77802E-03 Markov E=    -397.0126787     t=    35157.8
Qu      10352 E=   147482.2083140601 steps= 4891 RMS= 0.75827E-03 Markov E=    -397.0126787     t=    35178.9
Qu      10353 E=     -392.0360481570 steps=  625 RMS= 0.63858E-03 Markov E=    -397.0126787     t=    35181.0
Qu      10354 E=     -377.1941631002 steps=  501 RMS= 0.96023E-03 Markov E=    -397.0126787     t=    35182.5
Qu      10355 E=     -380.2596976910 steps=  515 RMS= 0.95247E-03 Markov E=    -397.0126787     t=    35184.0
Qu      10356 E=     -378.3374524054 steps= 1134 RMS= 0.91928E-03 Markov E=    -397.0126787     t=    35188.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10357  did not converge
Qu      10357 E=     -396.1542663884 steps=  995 RMS= 0.95040E-02 Markov E=    -397.0126787     t=    35192.0
Qu      10358 E=     -374.1589648882 steps=  809 RMS= 0.81400E-03 Markov E=    -397.0126787     t=    35194.8
Qu      10359 E=     -394.3674160908 steps=  507 RMS= 0.60299E-03 Markov E=    -397.0126787     t=    35196.4
WARNING - Quench   10360  did not converge
Qu      10360 E=   402409.5059614407 steps=10000 RMS= 0.86108     Markov E=    -394.3674161     t=    35241.5
Qu      10361 E=     -387.3724918682 steps=  668 RMS= 0.83567E-03 Markov E=    -394.3674161     t=    35243.8
Qu      10362 E=     -381.4539900626 steps=  755 RMS= 0.91396E-03 Markov E=    -394.3674161     t=    35246.4
Qu      10363 E=     -377.7672189934 steps=  581 RMS= 0.86227E-03 Markov E=    -394.3674161     t=    35248.3
Qu      10364 E=     -395.4073972094 steps=  809 RMS= 0.88014E-03 Markov E=    -394.3674161     t=    35251.1
Qu      10365 E=     -395.4667017509 steps=  910 RMS= 0.63703E-03 Markov E=    -395.4073972     t=    35254.5
Qu      10366 E=     -377.8199622007 steps=  678 RMS= 0.88874E-03 Markov E=    -395.4667018     t=    35256.7
Qu      10367 E=     -394.6898546140 steps=  771 RMS= 0.91598E-03 Markov E=    -395.4667018     t=    35259.3
Qu      10368 E=     -386.9053574002 steps=  910 RMS= 0.85992E-03 Markov E=    -394.6898546     t=    35262.5
Qu      10369 E=     -390.5096412750 steps= 1224 RMS= 0.56014E-03 Markov E=    -394.6898546     t=    35267.1
Qu      10370 E=     -382.0766936825 steps=  861 RMS= 0.92077E-03 Markov E=    -394.6898546     t=    35270.1
Qu      10371 E=     -374.9257641482 steps=  686 RMS= 0.92466E-03 Markov E=    -394.6898546     t=    35272.4
Qu      10372 E=     -377.4933822936 steps=  955 RMS= 0.89687E-03 Markov E=    -394.6898546     t=    35275.8
Qu      10373 E=     -395.4667669422 steps=  428 RMS= 0.98110E-03 Markov E=    -394.6898546     t=    35276.9
Qu      10374 E=     -383.5262773144 steps=  458 RMS= 0.93474E-03 Markov E=    -395.4667669     t=    35278.2
Qu      10375 E=     -391.6840380657 steps=  668 RMS= 0.92778E-03 Markov E=    -395.4667669     t=    35280.4
Qu      10376 E=     2113.5877366936 steps= 1292 RMS= 0.79616E-03 Markov E=    -395.4667669     t=    35285.3
Qu      10377 E=     -395.2421317049 steps=  631 RMS= 0.95705E-03 Markov E=    -395.4667669     t=    35287.4
Qu      10378 E=     -384.7872033255 steps=  783 RMS= 0.51352E-03 Markov E=    -395.2421317     t=    35290.0
Qu      10379 E=     -374.0022703193 steps=  757 RMS= 0.64510E-03 Markov E=    -395.2421317     t=    35292.5
Qu      10380 E=     -395.2421515743 steps=  503 RMS= 0.97573E-03 Markov E=    -395.2421317     t=    35294.0
Qu      10381 E=     -380.8048779632 steps=  565 RMS= 0.78030E-03 Markov E=    -395.2421516     t=    35295.7
Qu      10382 E=     -395.2421543764 steps=  542 RMS= 0.83411E-03 Markov E=    -395.2421516     t=    35297.4
Qu      10383 E=     -393.9849720138 steps=  541 RMS= 0.87329E-03 Markov E=    -395.2421544     t=    35299.1
Qu      10384 E=     -381.9747328423 steps=  613 RMS= 0.97608E-03 Markov E=    -395.2421544     t=    35301.0
Qu      10385 E=     -381.9423553545 steps=  546 RMS= 0.96385E-03 Markov E=    -395.2421544     t=    35302.7
Qu      10386 E=     -372.0865544454 steps=  683 RMS= 0.86688E-03 Markov E=    -395.2421544     t=    35304.8
Qu      10387 E=     -381.3131946449 steps=  983 RMS= 0.83720E-03 Markov E=    -395.2421544     t=    35308.3
Qu      10388 E=     -385.6702396545 steps=  480 RMS= 0.86215E-03 Markov E=    -395.2421544     t=    35309.7
Qu      10389 E=     -366.6817599866 steps=  925 RMS= 0.75886E-03 Markov E=    -395.2421544     t=    35312.9
Qu      10390 E=     -370.2587034736 steps=  695 RMS= 0.95769E-03 Markov E=    -395.2421544     t=    35315.0
Qu      10391 E=     -391.2550505638 steps=  390 RMS= 0.92369E-03 Markov E=    -395.2421544     t=    35316.0
Qu      10392 E=     -385.4022063965 steps=  543 RMS= 0.90471E-03 Markov E=    -395.2421544     t=    35317.7
Qu      10393 E=     -392.5921617478 steps=  732 RMS= 0.97806E-03 Markov E=    -395.2421544     t=    35320.2
Qu      10394 E=     -393.9849362793 steps=  482 RMS= 0.91481E-03 Markov E=    -395.2421544     t=    35321.6
Qu      10395 E=     -395.2421363619 steps=  415 RMS= 0.99183E-03 Markov E=    -395.2421544     t=    35322.7
Qu      10396 E=     -389.4828077676 steps=  792 RMS= 0.98164E-03 Markov E=    -395.2421364     t=    35325.4
Qu      10397 E=     -377.5461617245 steps=  851 RMS= 0.52289E-03 Markov E=    -395.2421364     t=    35328.3
Qu      10398 E=     -383.0662724933 steps=  511 RMS= 0.76275E-03 Markov E=    -395.2421364     t=    35329.8
Qu      10399 E=     -386.3554621993 steps=  446 RMS= 0.88481E-03 Markov E=    -395.2421364     t=    35331.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10400  did not converge
Qu      10400 E=     -384.9653314995 steps=  985 RMS= 0.18388E-01 Markov E=    -395.2421364     t=    35334.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10401  did not converge
Qu      10401 E=  1034905.7278339720 steps=  261 RMS=  17995.     Markov E=    -395.2421364     t=    35336.1
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu      10402 E=     -383.9005270391 steps=  728 RMS= 0.91973E-03 Markov E=    -395.2421364     t=    35338.4
Qu      10403 E=     -382.3381627842 steps=  675 RMS= 0.91252E-03 Markov E=    -395.2421364     t=    35340.7
Qu      10404 E=     -373.1414430039 steps=  782 RMS= 0.99832E-03 Markov E=    -395.2421364     t=    35343.3
Qu      10405 E=     -373.3794428473 steps=  614 RMS= 0.96461E-03 Markov E=    -395.2421364     t=    35345.3
Qu      10406 E=     -394.8530393716 steps=  698 RMS= 0.88746E-03 Markov E=    -395.2421364     t=    35347.7
Qu      10407 E=     -374.5773731076 steps=  956 RMS= 0.83997E-03 Markov E=    -394.8530394     t=    35351.0
Qu      10408 E=     2997.6974583940 steps=  889 RMS= 0.80207E-03 Markov E=    -394.8530394     t=    35354.1
Qu      10409 E=     -395.7751872550 steps=  547 RMS= 0.98126E-03 Markov E=    -394.8530394     t=    35355.7
Qu      10410 E=     -377.5375218233 steps=  879 RMS= 0.55733E-03 Markov E=    -395.7751873     t=    35358.7
Qu      10411 E=     -393.4081735223 steps=  644 RMS= 0.99356E-03 Markov E=    -395.7751873     t=    35360.7
Qu      10412 E=     -388.6138428263 steps=  939 RMS= 0.70227E-03 Markov E=    -395.7751873     t=    35364.1
Qu      10413 E=     -370.2455490782 steps=  885 RMS= 0.89547E-03 Markov E=    -395.7751873     t=    35367.0
Qu      10414 E=     -376.0421260236 steps= 1059 RMS= 0.96688E-03 Markov E=    -395.7751873     t=    35370.8
Qu      10415 E=     -394.8271438478 steps=  434 RMS= 0.94725E-03 Markov E=    -395.7751873     t=    35372.0
Qu      10416 E=     -379.4334551804 steps=  656 RMS= 0.80004E-03 Markov E=    -394.8271438     t=    35374.2
Qu      10417 E=     -393.4081983793 steps=  878 RMS= 0.81256E-03 Markov E=    -394.8271438     t=    35377.3
Qu      10418 E=     -380.3089714533 steps=  754 RMS= 0.94839E-03 Markov E=    -393.4081984     t=    35379.9
Qu      10419 E=     -394.8274658355 steps=  692 RMS= 0.78871E-03 Markov E=    -393.4081984     t=    35382.2
Qu      10420 E=     -393.9971629077 steps=  672 RMS= 0.96651E-03 Markov E=    -394.8274658     t=    35384.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10421  did not converge
Qu      10421 E=   415754.4950705329 steps= 8862 RMS= 0.27594E-02 Markov E=    -393.9971629     t=    35423.9
Qu      10422 E=     -388.8493405363 steps=  794 RMS= 0.88688E-03 Markov E=    -393.9971629     t=    35426.6
Qu      10423 E=     -383.4505692865 steps=  757 RMS= 0.98896E-03 Markov E=    -393.9971629     t=    35429.2
Qu      10424 E=     -370.2785102391 steps=  610 RMS= 0.98910E-03 Markov E=    -393.9971629     t=    35431.2
Qu      10425 E=     -392.0158269031 steps=  970 RMS= 0.50136E-03 Markov E=    -393.9971629     t=    35434.7
Qu      10426 E=     -394.9755682540 steps=  577 RMS= 0.92167E-03 Markov E=    -393.9971629     t=    35436.5
Qu      10427 E=     -387.2519384311 steps=  805 RMS= 0.93503E-03 Markov E=    -394.9755683     t=    35439.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10428  did not converge
Qu      10428 E=   389043.4768830427 steps= 9614 RMS= 0.20433E-02 Markov E=    -394.9755683     t=    35482.1
Qu      10429 E=     -389.9309420612 steps=  652 RMS= 0.88738E-03 Markov E=    -394.9755683     t=    35484.2
Qu      10430 E=     -374.2806544700 steps=  834 RMS= 0.83588E-03 Markov E=    -394.9755683     t=    35487.0
Qu      10431 E=     -374.2165712898 steps= 1092 RMS= 0.91536E-03 Markov E=    -394.9755683     t=    35491.0
Qu      10432 E=     -395.0050890194 steps=  888 RMS= 0.69061E-03 Markov E=    -394.9755683     t=    35494.1
Qu      10433 E=     -376.6756075165 steps=  789 RMS= 0.88465E-03 Markov E=    -395.0050890     t=    35496.9
Qu      10434 E=     -395.3079768185 steps=  896 RMS= 0.96861E-03 Markov E=    -395.0050890     t=    35500.1
Qu      10435 E=     -382.7308367981 steps=  530 RMS= 0.83774E-03 Markov E=    -395.3079768     t=    35501.7
Qu      10436 E=     -384.6024296094 steps=  874 RMS= 0.70494E-03 Markov E=    -395.3079768     t=    35504.7
Qu      10437 E=     -379.5706177232 steps=  947 RMS= 0.99241E-03 Markov E=    -395.3079768     t=    35508.0
WARNING - Quench   10438  did not converge
Qu      10438 E=   968120.1825865721 steps=10000 RMS= 0.75375     Markov E=    -395.3079768     t=    35552.4
Qu      10439 E=     -369.5483694370 steps=  844 RMS= 0.88274E-03 Markov E=    -395.3079768     t=    35555.4
Qu      10440 E=     -394.6727824567 steps=  410 RMS= 0.68595E-03 Markov E=    -395.3079768     t=    35556.5
Qu      10441 E=     -386.1977454801 steps=  905 RMS= 0.55885E-03 Markov E=    -394.6727825     t=    35559.6
Qu      10442 E=     -394.9754961689 steps=  487 RMS= 0.92804E-03 Markov E=    -394.6727825     t=    35561.0
Qu      10443 E=     -387.2528714375 steps=  688 RMS= 0.87528E-03 Markov E=    -394.9754962     t=    35563.2
Qu      10444 E=     -391.8757295431 steps=  650 RMS= 0.98348E-03 Markov E=    -394.9754962     t=    35565.4
Qu      10445 E=     3283.0122513633 steps=  809 RMS= 0.76897E-03 Markov E=    -394.9754962     t=    35568.2
Qu      10446 E=     -394.9091899665 steps=  952 RMS= 0.92865E-03 Markov E=    -394.9754962     t=    35571.7
Qu      10447 E=     -362.7152359406 steps=  740 RMS= 0.99257E-03 Markov E=    -394.9091900     t=    35574.2
Qu      10448 E=     -385.8545385417 steps=  678 RMS= 0.60004E-03 Markov E=    -394.9091900     t=    35576.5
Qu      10449 E=     -371.1062426444 steps=  768 RMS= 0.96996E-03 Markov E=    -394.9091900     t=    35579.0
Qu      10450 E=     -381.8989720835 steps=  514 RMS= 0.68179E-03 Markov E=    -394.9091900     t=    35580.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      10451 E=     5491.6289266159 steps=  822 RMS= 0.70400E-03 Markov E=    -394.9091900     t=    35583.4
Qu      10452 E=     -394.9092155238 steps=  661 RMS= 0.85928E-03 Markov E=    -394.9091900     t=    35585.6
Qu      10453 E=     -385.6644800755 steps=  838 RMS= 0.94952E-03 Markov E=    -394.9092155     t=    35588.6
Qu      10454 E=     -386.7550798303 steps=  711 RMS= 0.86577E-03 Markov E=    -394.9092155     t=    35590.9
Qu      10455 E=     -381.3670859588 steps=  612 RMS= 0.97388E-03 Markov E=    -394.9092155     t=    35592.7
Qu      10456 E=     -386.0936453736 steps=  544 RMS= 0.71109E-03 Markov E=    -394.9092155     t=    35594.4
Qu      10457 E=     -386.4901480002 steps=  485 RMS= 0.95223E-03 Markov E=    -394.9092155     t=    35595.8
Qu      10458 E=     2974.3007873762 steps=  605 RMS= 0.77091E-03 Markov E=    -394.9092155     t=    35597.8
Qu      10459 E=     -385.2312497209 steps=  601 RMS= 0.95137E-03 Markov E=    -394.9092155     t=    35599.6
Qu      10460 E=     -383.8319714138 steps=  805 RMS= 0.73414E-03 Markov E=    -394.9092155     t=    35602.4
Qu      10461 E=     -374.0522065741 steps=  608 RMS= 0.85826E-03 Markov E=    -394.9092155     t=    35604.3
Qu      10462 E=     -379.5764425836 steps=  781 RMS= 0.77294E-03 Markov E=    -394.9092155     t=    35607.1
Qu      10463 E=     -381.7406528686 steps=  509 RMS= 0.97687E-03 Markov E=    -394.9092155     t=    35608.6
Qu      10464 E=     -388.6861079035 steps=  685 RMS= 0.84750E-03 Markov E=    -394.9092155     t=    35610.8
Qu      10465 E=     -358.7688830953 steps=  695 RMS= 0.92473E-03 Markov E=    -394.9092155     t=    35613.2
Qu      10466 E=     -398.7818138172 steps=  741 RMS= 0.66540E-03 Markov E=    -394.9092155     t=    35615.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10467  did not converge
Qu      10467 E=     -386.1487602956 steps=  989 RMS= 0.27367E-02 Markov E=    -398.7818138     t=    35619.3
Qu      10468 E=     -388.2490254246 steps=  527 RMS= 0.91006E-03 Markov E=    -398.7818138     t=    35621.0
Qu      10469 E=     -398.7818091382 steps=  572 RMS= 0.83162E-03 Markov E=    -398.7818138     t=    35622.8
Qu      10470 E=     -398.7817575686 steps=  676 RMS= 0.99498E-03 Markov E=    -398.7818091     t=    35625.1
Qu      10471 E=     -398.7817755556 steps=  420 RMS= 0.97180E-03 Markov E=    -398.7817576     t=    35626.2
WARNING - Quench   10472  did not converge
Qu      10472 E=   416575.9824788964 steps=10000 RMS=  1.0723     Markov E=    -398.7817756     t=    35671.1
Qu      10473 E=     -393.3384879619 steps=  595 RMS= 0.92978E-03 Markov E=    -398.7817756     t=    35673.0
WARNING - Quench   10474  did not converge
Qu      10474 E=  1032379.4166569390 steps=10000 RMS= 0.84404     Markov E=    -398.7817756     t=    35718.3
Qu      10475 E=     -389.3071444998 steps=  590 RMS= 0.95907E-03 Markov E=    -398.7817756     t=    35720.2
Qu      10476 E=     -398.7818020740 steps=  549 RMS= 0.97027E-03 Markov E=    -398.7817756     t=    35721.9
Qu      10477 E=     -399.0085158604 steps=  746 RMS= 0.99045E-03 Markov E=    -398.7818021     t=    35724.5
Qu      10478 E=     -399.0085505906 steps=  731 RMS= 0.48320E-03 Markov E=    -399.0085159     t=    35727.0
Qu      10479 E=     2081.6692902703 steps=  984 RMS= 0.83553E-03 Markov E=    -399.0085506     t=    35730.6
Qu      10480 E=     -378.9515805756 steps=  852 RMS= 0.75043E-03 Markov E=    -399.0085506     t=    35733.5
Qu      10481 E=     -391.9041260026 steps=  513 RMS= 0.97294E-03 Markov E=    -399.0085506     t=    35735.1
Qu      10482 E=     -384.9003092144 steps=  752 RMS= 0.81014E-03 Markov E=    -399.0085506     t=    35737.6
Qu      10483 E=     -371.9425507465 steps=  803 RMS= 0.95651E-03 Markov E=    -399.0085506     t=    35740.4
Qu      10484 E=     -381.9756707616 steps=  670 RMS= 0.90842E-03 Markov E=    -399.0085506     t=    35742.6
Qu      10485 E=     -374.5508600347 steps= 1167 RMS= 0.77902E-03 Markov E=    -399.0085506     t=    35746.7
Qu      10486 E=     -372.3384511620 steps=  719 RMS= 0.86347E-03 Markov E=    -399.0085506     t=    35749.1
Qu      10487 E=     -396.2728088641 steps=  601 RMS= 0.89460E-03 Markov E=    -399.0085506     t=    35751.0
Qu      10488 E=     -388.6166166848 steps=  926 RMS= 0.56470E-03 Markov E=    -396.2728089     t=    35754.4
Qu      10489 E=     2985.2793497085 steps=  962 RMS= 0.91853E-03 Markov E=    -396.2728089     t=    35757.9
Qu      10490 E=     -396.2727940240 steps=  486 RMS= 0.96860E-03 Markov E=    -396.2728089     t=    35759.3
Qu      10491 E=     -387.3378892098 steps=  728 RMS= 0.87087E-03 Markov E=    -396.2727940     t=    35761.7
Qu      10492 E=     -399.0088740599 steps=  533 RMS= 0.98992E-03 Markov E=    -396.2727940     t=    35763.3
Qu      10493 E=     -383.7023500286 steps=  469 RMS= 0.78744E-03 Markov E=    -399.0088741     t=    35764.6
Qu      10494 E=     -399.0085273554 steps=  436 RMS= 0.73463E-03 Markov E=    -399.0088741     t=    35765.9
Qu      10495 E=     -387.3442452414 steps=  756 RMS= 0.92398E-03 Markov E=    -399.0085274     t=    35768.4
Qu      10496 E=     -375.8860610341 steps=  948 RMS= 0.65299E-03 Markov E=    -399.0085274     t=    35771.9
Qu      10497 E=     -399.0088634217 steps=  614 RMS= 0.97606E-03 Markov E=    -399.0085274     t=    35773.9
Qu      10498 E=     -381.3611619694 steps=  475 RMS= 0.94695E-03 Markov E=    -399.0088634     t=    35775.3
Qu      10499 E=     -394.3437101378 steps=  441 RMS= 0.84690E-03 Markov E=    -399.0088634     t=    35776.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10500  did not converge
Qu      10500 E=     3328.2529076157 steps=  994 RMS= 0.40301E-01 Markov E=    -399.0088634     t=    35780.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      10501 E=     -374.9969225755 steps=  471 RMS= 0.88517E-03 Markov E=    -399.0088634     t=    35781.7
Qu      10502 E=     2993.1223775807 steps=  815 RMS= 0.92425E-03 Markov E=    -399.0088634     t=    35784.4
Qu      10503 E=     -394.3906875435 steps=  602 RMS= 0.83564E-03 Markov E=    -399.0088634     t=    35786.4
WARNING - Quench   10504  did not converge
Qu      10504 E=   968179.4881487148 steps=10000 RMS=  8.2195     Markov E=    -399.0088634     t=    35830.1
Qu      10505 E=     -369.8982602465 steps=  854 RMS= 0.72376E-03 Markov E=    -399.0088634     t=    35832.9
Qu      10506 E=     -386.9705407713 steps=  591 RMS= 0.88146E-03 Markov E=    -399.0088634     t=    35834.8
Qu      10507 E=     -393.8175662492 steps=  615 RMS= 0.79179E-03 Markov E=    -399.0088634     t=    35836.8
Qu      10508 E=     -393.0545407174 steps= 1033 RMS= 0.90859E-03 Markov E=    -399.0088634     t=    35840.4
Qu      10509 E=     -396.2738647370 steps=  562 RMS= 0.95414E-03 Markov E=    -399.0088634     t=    35842.2
Qu      10510 E=     -369.8967070055 steps=  747 RMS= 0.93443E-03 Markov E=    -396.2738647     t=    35844.5
Qu      10511 E=     -399.0407798265 steps=  701 RMS= 0.98647E-03 Markov E=    -396.2738647     t=    35846.9
Qu      10512 E=     -395.2354843458 steps=  701 RMS= 0.71650E-03 Markov E=    -399.0407798     t=    35849.2
Qu      10513 E=     -386.5718319976 steps=  651 RMS= 0.89109E-03 Markov E=    -399.0407798     t=    35851.4
Qu      10514 E=     -399.0083965970 steps=  366 RMS= 0.81298E-03 Markov E=    -399.0407798     t=    35852.3
Qu      10515 E=     -393.8337488818 steps=  544 RMS= 0.96967E-03 Markov E=    -399.0083966     t=    35854.0
Qu      10516 E=     -399.0085090151 steps=  447 RMS= 0.85634E-03 Markov E=    -399.0083966     t=    35855.3
Qu      10517 E=     -391.3842067779 steps=  601 RMS= 0.94877E-03 Markov E=    -399.0085090     t=    35857.3
Qu      10518 E=     -399.0085393733 steps=  918 RMS= 0.82473E-03 Markov E=    -399.0085090     t=    35860.6
Qu      10519 E=     -389.4858473527 steps=  592 RMS= 0.94704E-03 Markov E=    -399.0085394     t=    35862.5
Qu      10520 E=     -395.3292873640 steps=  491 RMS= 0.80708E-03 Markov E=    -399.0085394     t=    35864.0
Qu      10521 E=     -377.0446600531 steps=  840 RMS= 0.99074E-03 Markov E=    -399.0085394     t=    35866.9
Qu      10522 E=     -396.2727771674 steps=  443 RMS= 0.79544E-03 Markov E=    -399.0085394     t=    35868.2
Qu      10523 E=     -393.8175407234 steps=  541 RMS= 0.99045E-03 Markov E=    -399.0085394     t=    35869.8
Qu      10524 E=     -389.2457584700 steps=  726 RMS= 0.92516E-03 Markov E=    -399.0085394     t=    35872.3
Qu      10525 E=     -396.2727806563 steps=  694 RMS= 0.87414E-03 Markov E=    -399.0085394     t=    35874.6
Qu      10526 E=     -381.9760549349 steps=  742 RMS= 0.86327E-03 Markov E=    -399.0085394     t=    35877.1
Qu      10527 E=     -355.7757934008 steps=  805 RMS= 0.90294E-03 Markov E=    -399.0085394     t=    35879.9
Qu      10528 E=     -396.2727778698 steps=  534 RMS= 0.86634E-03 Markov E=    -399.0085394     t=    35881.6
Qu      10529 E=     -397.1360989278 steps=  693 RMS= 0.89409E-03 Markov E=    -399.0085394     t=    35883.9
Qu      10530 E=     -393.0545199624 steps=  623 RMS= 0.98317E-03 Markov E=    -399.0085394     t=    35886.0
Qu      10531 E=     -380.7833860811 steps=  664 RMS= 0.92248E-03 Markov E=    -399.0085394     t=    35888.1
Qu      10532 E=     -388.3046893900 steps= 1008 RMS= 0.99082E-03 Markov E=    -399.0085394     t=    35891.8
Qu      10533 E=     -383.6911806688 steps=  764 RMS= 0.98735E-03 Markov E=    -399.0085394     t=    35894.4
Qu      10534 E=     -399.0084969625 steps=  707 RMS= 0.84959E-03 Markov E=    -399.0085394     t=    35896.8
Qu      10535 E=     -394.3437322148 steps=  443 RMS= 0.99800E-03 Markov E=    -399.0084970     t=    35898.1
Qu      10536 E=     -399.0085290108 steps=  472 RMS= 0.86702E-03 Markov E=    -399.0084970     t=    35899.5
Qu      10537 E=     -377.9002598012 steps=  978 RMS= 0.97622E-03 Markov E=    -399.0085290     t=    35902.9
Qu      10538 E=     -393.8175470459 steps=  605 RMS= 0.93906E-03 Markov E=    -399.0085290     t=    35904.8
Qu      10539 E=     -370.2868801013 steps=  746 RMS= 0.93825E-03 Markov E=    -399.0085290     t=    35907.1
Qu      10540 E=     -395.5501096309 steps=  483 RMS= 0.96293E-03 Markov E=    -399.0085290     t=    35908.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10541  did not converge
Qu      10541 E=     -381.1223092027 steps=  988 RMS= 0.39377E-02 Markov E=    -395.5501096     t=    35912.1
Qu      10542 E=     -392.3767523128 steps=  877 RMS= 0.79935E-03 Markov E=    -395.5501096     t=    35915.3
Qu      10543 E=     3336.6299583032 steps=  879 RMS= 0.61723E-03 Markov E=    -395.5501096     t=    35918.4
Qu      10544 E=     -383.5367389042 steps=  700 RMS= 0.85557E-03 Markov E=    -395.5501096     t=    35920.7
Qu      10545 E=     -395.5500684931 steps=  419 RMS= 0.97662E-03 Markov E=    -395.5501096     t=    35921.8
Qu      10546 E=     -398.6460953576 steps=  445 RMS= 0.57580E-03 Markov E=    -395.5500685     t=    35923.1
Qu      10547 E=     -386.9949144213 steps=  579 RMS= 0.89169E-03 Markov E=    -398.6460954     t=    35924.8
Qu      10548 E=     -398.6460107435 steps=  616 RMS= 0.98270E-03 Markov E=    -398.6460954     t=    35926.8
Qu      10549 E=     -381.2731355637 steps=  743 RMS= 0.90117E-03 Markov E=    -398.6460107     t=    35929.3
Qu      10550 E=     -386.9022896315 steps=  429 RMS= 0.87290E-03 Markov E=    -398.6460107     t=    35930.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      10551 E=     -390.5983951216 steps=  701 RMS= 0.98817E-03 Markov E=    -398.6460107     t=    35932.9
Qu      10552 E=     -388.0804848329 steps=  768 RMS= 0.88156E-03 Markov E=    -398.6460107     t=    35935.5
Qu      10553 E=     -388.3944024123 steps=  850 RMS= 0.99400E-03 Markov E=    -398.6460107     t=    35938.5
Qu      10554 E=     -379.8694120577 steps=  720 RMS= 0.92013E-03 Markov E=    -398.6460107     t=    35940.9
Qu      10555 E=     -349.4929721031 steps=  854 RMS= 0.95050E-03 Markov E=    -398.6460107     t=    35943.9
Qu      10556 E=     -390.1130783213 steps=  639 RMS= 0.96146E-03 Markov E=    -398.6460107     t=    35946.0
Qu      10557 E=     -383.6069801065 steps=  893 RMS= 0.69131E-03 Markov E=    -398.6460107     t=    35949.2
Qu      10558 E=     -397.4101804107 steps=  685 RMS= 0.94002E-03 Markov E=    -398.6460107     t=    35951.5
Qu      10559 E=     -395.5500092878 steps=  624 RMS= 0.82927E-03 Markov E=    -398.6460107     t=    35953.5
Qu      10560 E=     -398.6460881785 steps=  443 RMS= 0.98433E-03 Markov E=    -398.6460107     t=    35954.8
Qu      10561 E=     -388.3514456155 steps=  518 RMS= 0.87973E-03 Markov E=    -398.6460882     t=    35956.3
Qu      10562 E=     -387.4509248356 steps=  999 RMS= 0.64893E-03 Markov E=    -398.6460882     t=    35960.0
Qu      10563 E=     -398.6460636805 steps=  460 RMS= 0.90024E-03 Markov E=    -398.6460882     t=    35961.3
Qu      10564 E=     -393.2150624950 steps=  689 RMS= 0.74844E-03 Markov E=    -398.6460637     t=    35963.6
Qu      10565 E=     -398.6460576813 steps=  458 RMS= 0.96621E-03 Markov E=    -398.6460637     t=    35964.9
Qu      10566 E=     -398.6460516906 steps=  598 RMS= 0.96920E-03 Markov E=    -398.6460577     t=    35966.8
Qu      10567 E=     -385.1152231012 steps=  543 RMS= 0.96454E-03 Markov E=    -398.6460517     t=    35968.4
Qu      10568 E=     -393.7605130300 steps=  642 RMS= 0.94870E-03 Markov E=    -398.6460517     t=    35970.6
Qu      10569 E=     -398.6460487847 steps=  401 RMS= 0.96524E-03 Markov E=    -398.6460517     t=    35971.6
Qu      10570 E=     -393.7605693827 steps=  555 RMS= 0.90745E-03 Markov E=    -398.6460488     t=    35973.4
Qu      10571 E=     -385.0349458900 steps=  554 RMS= 0.82207E-03 Markov E=    -398.6460488     t=    35975.1
Qu      10572 E=     -372.8005286502 steps=  617 RMS= 0.88429E-03 Markov E=    -398.6460488     t=    35977.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10573  did not converge
Qu      10573 E=   600502.6367213331 steps= 8908 RMS= 0.25536E-02 Markov E=    -398.6460488     t=    36017.1
Qu      10574 E=     -388.2837312884 steps=  763 RMS= 0.80687E-03 Markov E=    -398.6460488     t=    36019.7
Qu      10575 E=     -386.9023262471 steps=  546 RMS= 0.90457E-03 Markov E=    -398.6460488     t=    36021.4
Qu      10576 E=     -388.8260289949 steps=  718 RMS= 0.98539E-03 Markov E=    -398.6460488     t=    36023.9
Qu      10577 E=     -398.6460896648 steps=  374 RMS= 0.99293E-03 Markov E=    -398.6460488     t=    36024.9
Qu      10578 E=     -397.0203191720 steps=  431 RMS= 0.95906E-03 Markov E=    -398.6460897     t=    36026.1
Qu      10579 E=     -394.2753371503 steps=  751 RMS= 0.89417E-03 Markov E=    -398.6460897     t=    36028.7
Qu      10580 E=     -395.5500523038 steps=  503 RMS= 0.96722E-03 Markov E=    -398.6460897     t=    36030.2
Qu      10581 E=     -382.7637882107 steps=  728 RMS= 0.79007E-03 Markov E=    -398.6460897     t=    36032.6
Qu      10582 E=     -398.6460604371 steps=  588 RMS= 0.95050E-03 Markov E=    -398.6460897     t=    36034.4
Qu      10583 E=     -386.9022790140 steps=  531 RMS= 0.96061E-03 Markov E=    -398.6460604     t=    36036.1
Qu      10584 E=     -386.9023297699 steps=  617 RMS= 0.87198E-03 Markov E=    -398.6460604     t=    36038.1
Qu      10585 E=     -384.2457677637 steps=  568 RMS= 0.90722E-03 Markov E=    -398.6460604     t=    36039.8
Qu      10586 E=     -398.6459737097 steps=  558 RMS= 0.92240E-03 Markov E=    -398.6460604     t=    36041.6
Qu      10587 E=     -381.1232149123 steps= 1390 RMS= 0.76550E-03 Markov E=    -398.6459737     t=    36046.9
Qu      10588 E=     -373.5415469929 steps=  744 RMS= 0.79518E-03 Markov E=    -398.6459737     t=    36049.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10589  did not converge
Qu      10589 E=  1014873.3965574280 steps= 8205 RMS= 0.18718E-01 Markov E=    -398.6459737     t=    36086.4
Qu      10590 E=     -384.9929655011 steps=  941 RMS= 0.72813E-03 Markov E=    -398.6459737     t=    36089.9
Qu      10591 E=     -388.8446416321 steps=  743 RMS= 0.85965E-03 Markov E=    -398.6459737     t=    36092.4
WARNING - Quench   10592  did not converge
Qu      10592 E=   940247.7651714102 steps=10000 RMS=  15.094     Markov E=    -398.6459737     t=    36136.2
Qu      10593 E=     -390.5246379410 steps=  781 RMS= 0.88957E-03 Markov E=    -398.6459737     t=    36138.9
Qu      10594 E=     -388.7004561013 steps=  800 RMS= 0.96383E-03 Markov E=    -398.6459737     t=    36141.7
Qu      10595 E=     -388.9627483897 steps=  474 RMS= 0.90972E-03 Markov E=    -398.6459737     t=    36143.1
Qu      10596 E=     -376.2793825872 steps=  759 RMS= 0.65302E-03 Markov E=    -398.6459737     t=    36145.7
Qu      10597 E=     -386.9217718124 steps=  580 RMS= 0.94272E-03 Markov E=    -398.6459737     t=    36147.5
Qu      10598 E=     -388.2978705929 steps=  837 RMS= 0.95953E-03 Markov E=    -398.6459737     t=    36150.4
Qu      10599 E=     -381.1288811049 steps=  841 RMS= 0.87927E-03 Markov E=    -398.6459737     t=    36153.3
Qu      10600 E=     -395.7731959801 steps=  741 RMS= 0.63882E-03 Markov E=    -398.6459737     t=    36155.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      10601 E=     -388.1755034832 steps=  768 RMS= 0.84840E-03 Markov E=    -398.6459737     t=    36158.6
Qu      10602 E=     -388.8280586425 steps=  540 RMS= 0.71468E-03 Markov E=    -398.6459737     t=    36160.2
Qu      10603 E=     -395.5499910107 steps=  456 RMS= 0.92606E-03 Markov E=    -398.6459737     t=    36161.5
Qu      10604 E=     -380.8775265309 steps=  900 RMS= 0.62024E-03 Markov E=    -398.6459737     t=    36164.6
Qu      10605 E=     -398.6459021290 steps=  385 RMS= 0.87943E-03 Markov E=    -398.6459737     t=    36165.6
Qu      10606 E=     -387.1961212936 steps=  850 RMS= 0.47966E-03 Markov E=    -398.6459021     t=    36168.6
Qu      10607 E=     -386.9022903152 steps=  506 RMS= 0.93409E-03 Markov E=    -398.6459021     t=    36170.1
Qu      10608 E=     -398.6459567826 steps=  427 RMS= 0.88767E-03 Markov E=    -398.6459021     t=    36171.3
Qu      10609 E=     -398.6460762481 steps=  512 RMS= 0.97232E-03 Markov E=    -398.6459568     t=    36172.8
Qu      10610 E=     -387.4804194105 steps=  613 RMS= 0.82614E-03 Markov E=    -398.6460762     t=    36174.8
Qu      10611 E=     -398.6460802986 steps=  502 RMS= 0.73855E-03 Markov E=    -398.6460762     t=    36176.4
Qu      10612 E=     -381.1180551299 steps=  818 RMS= 0.59583E-03 Markov E=    -398.6460803     t=    36179.2
Qu      10613 E=     -348.6439956572 steps=  688 RMS= 0.90486E-03 Markov E=    -398.6460803     t=    36181.5
Qu      10614 E=     -393.0470507150 steps=  657 RMS= 0.89810E-03 Markov E=    -398.6460803     t=    36183.7
Qu      10615 E=     -388.8260622198 steps=  599 RMS= 0.93827E-03 Markov E=    -398.6460803     t=    36185.6
Qu      10616 E=     -380.4384261966 steps=  735 RMS= 0.94583E-03 Markov E=    -398.6460803     t=    36188.0
Qu      10617 E=     -387.3250933078 steps=  648 RMS= 0.61603E-03 Markov E=    -398.6460803     t=    36190.1
Qu      10618 E=     -388.9912301077 steps=  625 RMS= 0.86995E-03 Markov E=    -398.6460803     t=    36192.1
Qu      10619 E=     -398.6460906894 steps=  474 RMS= 0.90194E-03 Markov E=    -398.6460803     t=    36193.5
Qu      10620 E=     -389.2698926599 steps=  686 RMS= 0.93625E-03 Markov E=    -398.6460907     t=    36195.8
Qu      10621 E=     -393.6223007970 steps=  745 RMS= 0.68022E-03 Markov E=    -398.6460907     t=    36198.3
Qu      10622 E=     -383.5641360213 steps=  569 RMS= 0.83091E-03 Markov E=    -398.6460907     t=    36200.1
Qu      10623 E=     -394.4685399346 steps=  631 RMS= 0.74608E-03 Markov E=    -398.6460907     t=    36202.2
Qu      10624 E=     -398.9997631066 steps=  638 RMS= 0.99278E-03 Markov E=    -398.6460907     t=    36204.4
Qu      10625 E=     -379.2600778514 steps=  782 RMS= 0.82304E-03 Markov E=    -398.9997631     t=    36207.1
Qu      10626 E=     -395.6372801159 steps=  637 RMS= 0.76451E-03 Markov E=    -398.9997631     t=    36209.2
Qu      10627 E=     -395.7890000125 steps=  580 RMS= 0.80781E-03 Markov E=    -398.9997631     t=    36211.0
Qu      10628 E=     -393.3270386696 steps=  537 RMS= 0.81462E-03 Markov E=    -398.9997631     t=    36212.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10629  did not converge
Qu      10629 E=     -380.0789376200 steps=  969 RMS= 0.99916E-01 Markov E=    -398.9997631     t=    36216.4
Qu      10630 E=     -395.1240189456 steps=  653 RMS= 0.80070E-03 Markov E=    -398.9997631     t=    36218.6
Qu      10631 E=     -394.9626731533 steps=  492 RMS= 0.95471E-03 Markov E=    -398.9997631     t=    36220.1
Qu      10632 E=     -398.9995924187 steps=  347 RMS= 0.97050E-03 Markov E=    -398.9997631     t=    36221.0
Qu      10633 E=     -388.3585232118 steps=  788 RMS= 0.79769E-03 Markov E=    -398.9995924     t=    36223.7
Qu      10634 E=     -383.0668424588 steps=  920 RMS= 0.92996E-03 Markov E=    -398.9995924     t=    36227.0
Qu      10635 E=     -384.9407065378 steps=  635 RMS= 0.95203E-03 Markov E=    -398.9995924     t=    36229.1
Qu      10636 E=     -398.9997320027 steps=  517 RMS= 0.99218E-03 Markov E=    -398.9995924     t=    36230.7
Qu      10637 E=     -384.5858892295 steps=  632 RMS= 0.98392E-03 Markov E=    -398.9997320     t=    36232.7
Qu      10638 E=     -391.4624892030 steps=  500 RMS= 0.79249E-03 Markov E=    -398.9997320     t=    36234.2
Qu      10639 E=     -355.7126978922 steps=  855 RMS= 0.97709E-03 Markov E=    -398.9997320     t=    36237.2
Qu      10640 E=     -395.7889387932 steps=  329 RMS= 0.92983E-03 Markov E=    -398.9997320     t=    36238.0
Qu      10641 E=     -383.0680123870 steps=  910 RMS= 0.65750E-03 Markov E=    -398.9997320     t=    36241.2
Qu      10642 E=     -388.4809581539 steps=  600 RMS= 0.92799E-03 Markov E=    -398.9997320     t=    36243.1
Qu      10643 E=     -398.9997821391 steps=  514 RMS= 0.97765E-03 Markov E=    -398.9997320     t=    36244.6
Qu      10644 E=     -389.3093658098 steps=  772 RMS= 0.78825E-03 Markov E=    -398.9997821     t=    36247.3
Qu      10645 E=     -384.7552035076 steps=  775 RMS= 0.99059E-03 Markov E=    -398.9997821     t=    36249.9
Qu      10646 E=     -387.3632429478 steps=  612 RMS= 0.97317E-03 Markov E=    -398.9997821     t=    36251.8
Qu      10647 E=     -395.7889958811 steps=  636 RMS= 0.95889E-03 Markov E=    -398.9997821     t=    36253.9
Qu      10648 E=     -395.7889736560 steps=  402 RMS= 0.88939E-03 Markov E=    -398.9997821     t=    36255.0
Qu      10649 E=     -385.5085393682 steps=  685 RMS= 0.76136E-03 Markov E=    -398.9997821     t=    36257.3
Qu      10650 E=     -395.7889307773 steps=  464 RMS= 0.99391E-03 Markov E=    -398.9997821     t=    36258.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      10651 E=     -383.5382963811 steps=  767 RMS= 0.86796E-03 Markov E=    -398.9997821     t=    36261.3
Qu      10652 E=     -396.8398880353 steps=  467 RMS= 0.90115E-03 Markov E=    -398.9997821     t=    36262.7
Qu      10653 E=     -386.7088837506 steps=  828 RMS= 0.93082E-03 Markov E=    -396.8398880     t=    36265.6
Qu      10654 E=     -387.8635588396 steps=  661 RMS= 0.65971E-03 Markov E=    -396.8398880     t=    36267.8
Qu      10655 E=     -364.7672602053 steps=  827 RMS= 0.88487E-03 Markov E=    -396.8398880     t=    36270.7
Qu      10656 E=     -379.7050665256 steps=  812 RMS= 0.72737E-03 Markov E=    -396.8398880     t=    36273.5
Qu      10657 E=     -396.8398442417 steps=  780 RMS= 0.98367E-03 Markov E=    -396.8398880     t=    36276.3
Qu      10658 E=     2122.1005845366 steps= 1172 RMS= 0.86061E-03 Markov E=    -396.8398442     t=    36280.8
Qu      10659 E=     -395.9147346812 steps=  776 RMS= 0.89119E-03 Markov E=    -396.8398442     t=    36283.5
Qu      10660 E=     -389.9468230077 steps=  604 RMS= 0.89368E-03 Markov E=    -396.8398442     t=    36285.5
Qu      10661 E=     -387.3842377755 steps=  745 RMS= 0.85199E-03 Markov E=    -396.8398442     t=    36288.1
Qu      10662 E=     -375.8798204007 steps= 1187 RMS= 0.90303E-03 Markov E=    -396.8398442     t=    36292.2
Qu      10663 E=     3284.7900336749 steps=  912 RMS= 0.64244E-03 Markov E=    -396.8398442     t=    36295.6
Qu      10664 E=     -386.1923205446 steps=  843 RMS= 0.79568E-03 Markov E=    -396.8398442     t=    36298.5
Qu      10665 E=     -391.8277725487 steps=  480 RMS= 0.85283E-03 Markov E=    -396.8398442     t=    36299.9
Qu      10666 E=     -396.8398912785 steps=  441 RMS= 0.90534E-03 Markov E=    -396.8398442     t=    36301.2
Qu      10667 E=     -387.1084386841 steps= 1080 RMS= 0.91264E-03 Markov E=    -396.8398913     t=    36305.3
Qu      10668 E=     -381.9414883299 steps=  521 RMS= 0.65749E-03 Markov E=    -396.8398913     t=    36306.9
Qu      10669 E=     -398.9997953933 steps=  577 RMS= 0.76243E-03 Markov E=    -396.8398913     t=    36309.0
Qu      10670 E=     -384.7551785668 steps=  717 RMS= 0.82393E-03 Markov E=    -398.9997954     t=    36311.8
Qu      10671 E=     -398.9997754305 steps=  469 RMS= 0.88238E-03 Markov E=    -398.9997954     t=    36313.4
Qu      10672 E=     -398.9997376525 steps=  393 RMS= 0.85014E-03 Markov E=    -398.9997754     t=    36314.5
Qu      10673 E=     -385.3729716365 steps=  743 RMS= 0.94427E-03 Markov E=    -398.9997377     t=    36317.6
Qu      10674 E=     -393.2385136175 steps=  694 RMS= 0.95772E-03 Markov E=    -398.9997377     t=    36320.4
Qu      10675 E=     -399.0000275145 steps=  565 RMS= 0.96217E-03 Markov E=    -398.9997377     t=    36322.4
Qu      10676 E=     3268.2033173593 steps=  810 RMS= 0.83124E-03 Markov E=    -399.0000275     t=    36325.8
Qu      10677 E=     -397.5297483770 steps=  695 RMS= 0.74150E-03 Markov E=    -399.0000275     t=    36328.6
Qu      10678 E=     -388.0843920544 steps=  521 RMS= 0.81829E-03 Markov E=    -397.5297484     t=    36330.4
Qu      10679 E=     -394.0115922220 steps=  594 RMS= 0.94330E-03 Markov E=    -397.5297484     t=    36332.6
Qu      10680 E=     -385.8891445116 steps=  789 RMS= 0.56989E-03 Markov E=    -397.5297484     t=    36335.8
Qu      10681 E=     -389.8755570008 steps=  580 RMS= 0.70114E-03 Markov E=    -397.5297484     t=    36338.0
Qu      10682 E=     -386.1181500746 steps=  579 RMS= 0.81480E-03 Markov E=    -397.5297484     t=    36340.1
Qu      10683 E=     -395.9807467023 steps=  532 RMS= 0.98084E-03 Markov E=    -397.5297484     t=    36342.0
Qu      10684 E=     -389.8013106677 steps=  956 RMS= 0.65949E-03 Markov E=    -397.5297484     t=    36346.2
Qu      10685 E=     -398.9997796725 steps=  459 RMS= 0.93637E-03 Markov E=    -397.5297484     t=    36347.7
Qu      10686 E=     -381.4958834417 steps=  660 RMS= 0.95439E-03 Markov E=    -398.9997797     t=    36350.3
Qu      10687 E=     -387.3639524988 steps=  581 RMS= 0.83566E-03 Markov E=    -398.9997797     t=    36352.4
Qu      10688 E=     -370.7983820045 steps=  764 RMS= 0.79402E-03 Markov E=    -398.9997797     t=    36355.4
Qu      10689 E=     -382.6768829127 steps=  860 RMS= 0.61333E-03 Markov E=    -398.9997797     t=    36359.0
Qu      10690 E=     -395.7576253362 steps=  520 RMS= 0.98758E-03 Markov E=    -398.9997797     t=    36360.8
Qu      10691 E=     -381.3486110015 steps=  967 RMS= 0.62742E-03 Markov E=    -398.9997797     t=    36364.9
Qu      10692 E=     -395.7889294464 steps=  408 RMS= 0.96954E-03 Markov E=    -398.9997797     t=    36366.1
Qu      10693 E=     -398.9997795887 steps=  425 RMS= 0.88340E-03 Markov E=    -398.9997797     t=    36367.4
Qu      10694 E=     -384.7850326026 steps=  505 RMS= 0.86723E-03 Markov E=    -398.9997796     t=    36369.1
Qu      10695 E=     -398.9997930489 steps=  472 RMS= 0.97022E-03 Markov E=    -398.9997796     t=    36370.6
Qu      10696 E=     -395.7889772375 steps=  535 RMS= 0.95945E-03 Markov E=    -398.9997930     t=    36372.5
Qu      10697 E=     -383.0680080784 steps=  869 RMS= 0.93195E-03 Markov E=    -398.9997930     t=    36376.1
Qu      10698 E=     -380.0864424747 steps=  668 RMS= 0.95227E-03 Markov E=    -398.9997930     t=    36378.6
Qu      10699 E=     -390.9145151906 steps=  399 RMS= 0.92324E-03 Markov E=    -398.9997930     t=    36379.8
Qu      10700 E=     -394.1926078895 steps=  413 RMS= 0.93518E-03 Markov E=    -398.9997930     t=    36381.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      10701 E=     -398.9997632259 steps=  556 RMS= 0.80082E-03 Markov E=    -398.9997930     t=    36383.1
Qu      10702 E=     -393.7301627733 steps=  407 RMS= 0.97960E-03 Markov E=    -398.9997632     t=    36384.3
Qu      10703 E=     -388.7537212988 steps=  542 RMS= 0.97331E-03 Markov E=    -398.9997632     t=    36386.2
Qu      10704 E=     -398.1427162348 steps=  421 RMS= 0.96607E-03 Markov E=    -398.9997632     t=    36387.5
Qu      10705 E=     -376.4095209809 steps= 1139 RMS= 0.98686E-03 Markov E=    -398.9997632     t=    36392.5
Qu      10706 E=     -393.8075160577 steps=  500 RMS= 0.74301E-03 Markov E=    -398.9997632     t=    36394.2
Qu      10707 E=     -395.1240334654 steps=  610 RMS= 0.72172E-03 Markov E=    -398.9997632     t=    36396.5
Qu      10708 E=     -383.0564032890 steps=  931 RMS= 0.74632E-03 Markov E=    -398.9997632     t=    36400.4
Qu      10709 E=     -395.7890067966 steps=  486 RMS= 0.91604E-03 Markov E=    -398.9997632     t=    36402.1
Qu      10710 E=     -394.0848655370 steps=  518 RMS= 0.91014E-03 Markov E=    -398.9997632     t=    36403.8
Qu      10711 E=     -398.9997846510 steps=  490 RMS= 0.82348E-03 Markov E=    -398.9997632     t=    36405.5
Qu      10712 E=     -398.9997861890 steps=  456 RMS= 0.77313E-03 Markov E=    -398.9997847     t=    36407.0
Qu      10713 E=     -391.4425546861 steps=  477 RMS= 0.92496E-03 Markov E=    -398.9997862     t=    36408.6
Qu      10714 E=     -393.8075141002 steps=  548 RMS= 0.87598E-03 Markov E=    -398.9997862     t=    36410.5
Qu      10715 E=     -385.7127075554 steps=  480 RMS= 0.81529E-03 Markov E=    -398.9997862     t=    36412.1
Qu      10716 E=     -387.6455137194 steps=  734 RMS= 0.66905E-03 Markov E=    -398.9997862     t=    36415.0
WARNING - Quench   10717  did not converge
Qu      10717 E=   971044.1965680716 steps=10000 RMS=  1.0759     Markov E=    -398.9997862     t=    36470.3
WARNING - Quench   10718  did not converge
Qu      10718 E=   971036.8278078521 steps=10000 RMS= 0.83058     Markov E=    -398.9997862     t=    36525.4
Qu      10719 E=     -389.7974871663 steps=  685 RMS= 0.81735E-03 Markov E=    -398.9997862     t=    36528.1
Qu      10720 E=     -396.8398910773 steps=  464 RMS= 0.96768E-03 Markov E=    -398.9997862     t=    36529.6
Qu      10721 E=     -390.8074249060 steps=  447 RMS= 0.86306E-03 Markov E=    -398.9997862     t=    36531.0
Qu      10722 E=     -389.7972839389 steps=  815 RMS= 0.98190E-03 Markov E=    -398.9997862     t=    36534.4
Qu      10723 E=     -393.3270391386 steps=  491 RMS= 0.76925E-03 Markov E=    -398.9997862     t=    36536.0
Qu      10724 E=     -398.9997722750 steps=  447 RMS= 0.92120E-03 Markov E=    -398.9997862     t=    36537.5
Qu      10725 E=     -397.5295585645 steps=  487 RMS= 0.67371E-03 Markov E=    -398.9997723     t=    36539.1
Qu      10726 E=     -393.4285202683 steps=  512 RMS= 0.82827E-03 Markov E=    -398.9997723     t=    36540.8
Qu      10727 E=     -395.8201705356 steps=  640 RMS= 0.91336E-03 Markov E=    -398.9997723     t=    36543.4
Qu      10728 E=     -391.9142196331 steps=  742 RMS= 0.93762E-03 Markov E=    -398.9997723     t=    36546.4
Qu      10729 E=     -395.7890043401 steps=  467 RMS= 0.91334E-03 Markov E=    -398.9997723     t=    36547.9
Qu      10730 E=     -398.9997675237 steps=  566 RMS= 0.98086E-03 Markov E=    -398.9997723     t=    36550.0
Qu      10731 E=     -395.7889788408 steps=  548 RMS= 0.90293E-03 Markov E=    -398.9997675     t=    36551.9
Qu      10732 E=     -389.7975338043 steps=  946 RMS= 0.99546E-03 Markov E=    -398.9997675     t=    36556.0
Qu      10733 E=     -390.7237861933 steps=  487 RMS= 0.98021E-03 Markov E=    -398.9997675     t=    36557.7
Qu      10734 E=     -391.1853924747 steps=  520 RMS= 0.82981E-03 Markov E=    -398.9997675     t=    36559.5
Qu      10735 E=     -370.1951766522 steps=  706 RMS= 0.93187E-03 Markov E=    -398.9997675     t=    36562.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10736  did not converge
Qu      10736 E=   921252.2749303738 steps= 8459 RMS= 0.20552E-01 Markov E=    -398.9997675     t=    36608.8
Qu      10737 E=     -395.7889476960 steps=  426 RMS= 0.84840E-03 Markov E=    -398.9997675     t=    36610.2
Qu      10738 E=     -387.5058420307 steps=  565 RMS= 0.80309E-03 Markov E=    -398.9997675     t=    36612.2
Qu      10739 E=     -383.7065600362 steps=  646 RMS= 0.89554E-03 Markov E=    -398.9997675     t=    36614.7
Qu      10740 E=     -394.9075776984 steps=  494 RMS= 0.68946E-03 Markov E=    -398.9997675     t=    36616.3
Qu      10741 E=     -396.7000541478 steps=  560 RMS= 0.86834E-03 Markov E=    -398.9997675     t=    36618.4
Qu      10742 E=     -387.6426373263 steps=  723 RMS= 0.90196E-03 Markov E=    -398.9997675     t=    36621.2
Qu      10743 E=     -393.3032354002 steps=  787 RMS= 0.98045E-03 Markov E=    -398.9997675     t=    36624.5
WARNING - Quench   10744  did not converge
Qu      10744 E=  1038090.7477993130 steps=10000 RMS=  6.8917     Markov E=    -398.9997675     t=    36679.0
Qu      10745 E=     2088.8447862017 steps=  889 RMS= 0.74618E-03 Markov E=    -398.9997675     t=    36682.8
Qu      10746 E=     -398.9999923567 steps=  579 RMS= 0.90514E-03 Markov E=    -398.9997675     t=    36684.9
Qu      10747 E=     -394.0847697047 steps=  480 RMS= 0.66966E-03 Markov E=    -398.9999924     t=    36686.4
Qu      10748 E=     -395.6014942969 steps=  472 RMS= 0.95957E-03 Markov E=    -398.9999924     t=    36688.0
Qu      10749 E=     -382.0657150141 steps=  951 RMS= 0.97621E-03 Markov E=    -398.9999924     t=    36692.0
Qu      10750 E=     -385.2559355991 steps=  767 RMS= 0.84946E-03 Markov E=    -398.9999924     t=    36695.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      10751 E=     -397.7298276968 steps=  688 RMS= 0.90380E-03 Markov E=    -398.9999924     t=    36698.0
WARNING - Quench   10752  did not converge
Qu      10752 E=  1014869.2130921990 steps=10000 RMS= 0.27824     Markov E=    -397.7298277     t=    36752.7
Qu      10753 E=     -397.7299140347 steps=  386 RMS= 0.69015E-03 Markov E=    -397.7298277     t=    36753.8
Qu      10754 E=     -397.7297609383 steps=  367 RMS= 0.87260E-03 Markov E=    -397.7299140     t=    36754.9
Qu      10755 E=     -396.8191432062 steps=  600 RMS= 0.91676E-03 Markov E=    -397.7297609     t=    36757.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10756  did not converge
Qu      10756 E=  1057496.7849188160 steps= 5796 RMS= 0.69800E-02 Markov E=    -397.7297609     t=    36788.6
Qu      10757 E=     -382.7810711043 steps=  548 RMS= 0.95062E-03 Markov E=    -397.7297609     t=    36790.5
Qu      10758 E=     -395.5009506653 steps=  459 RMS= 0.77804E-03 Markov E=    -397.7297609     t=    36792.0
Qu      10759 E=     -391.7209789647 steps=  872 RMS= 0.84089E-03 Markov E=    -395.5009507     t=    36795.7
Qu      10760 E=     -395.5009654223 steps=  457 RMS= 0.88705E-03 Markov E=    -395.5009507     t=    36797.2
Qu      10761 E=     -389.1338269436 steps=  446 RMS= 0.82715E-03 Markov E=    -395.5009654     t=    36798.6
Qu      10762 E=     -393.4369356925 steps=  566 RMS= 0.93989E-03 Markov E=    -395.5009654     t=    36800.7
Qu      10763 E=     -395.9766498927 steps=  504 RMS= 0.95800E-03 Markov E=    -395.5009654     t=    36802.4
Qu      10764 E=     -395.4440362156 steps=  517 RMS= 0.80637E-03 Markov E=    -395.9766499     t=    36804.2
Qu      10765 E=     -384.1809178481 steps=  568 RMS= 0.92601E-03 Markov E=    -395.4440362     t=    36806.2
Qu      10766 E=     -386.6571587985 steps=  440 RMS= 0.97765E-03 Markov E=    -395.4440362     t=    36807.6
Qu      10767 E=     -397.9769160328 steps=  609 RMS= 0.77236E-03 Markov E=    -395.4440362     t=    36809.8
Qu      10768 E=     -374.6546444472 steps=  740 RMS= 0.93108E-03 Markov E=    -397.9769160     t=    36812.8
Qu      10769 E=     -390.6516073289 steps=  878 RMS= 0.65523E-03 Markov E=    -397.9769160     t=    36816.5
Qu      10770 E=     -396.5317540041 steps=  603 RMS= 0.93768E-03 Markov E=    -397.9769160     t=    36818.7
Qu      10771 E=     -398.9919282116 steps=  711 RMS= 0.86637E-03 Markov E=    -396.5317540     t=    36821.5
Qu      10772 E=     -398.7251208024 steps=  758 RMS= 0.83120E-03 Markov E=    -398.9919282     t=    36824.6
Qu      10773 E=     -384.8953395494 steps=  788 RMS= 0.89309E-03 Markov E=    -398.7251208     t=    36827.8
Qu      10774 E=     -399.3047104577 steps= 1083 RMS= 0.85217E-03 Markov E=    -398.7251208     t=    36832.7
Qu      10775 E=     -387.4057130095 steps=  458 RMS= 0.99752E-03 Markov E=    -399.3047105     t=    36834.2
Qu      10776 E=     -396.8806850974 steps=  837 RMS= 0.84093E-03 Markov E=    -399.3047105     t=    36837.7
Qu      10777 E=     -390.2111398834 steps=  717 RMS= 0.77951E-03 Markov E=    -399.3047105     t=    36840.6
Qu      10778 E=     -393.8745614715 steps=  710 RMS= 0.97495E-03 Markov E=    -399.3047105     t=    36843.5
Qu      10779 E=     -385.3373415033 steps=  873 RMS= 0.75471E-03 Markov E=    -399.3047105     t=    36847.1
Qu      10780 E=     -395.5364685304 steps=  722 RMS= 0.85724E-03 Markov E=    -399.3047105     t=    36850.0
Qu      10781 E=     -396.8014818982 steps=  511 RMS= 0.78810E-03 Markov E=    -399.3047105     t=    36851.8
Qu      10782 E=     -396.4678881314 steps=  538 RMS= 0.88482E-03 Markov E=    -396.8014819     t=    36853.7
Qu      10783 E=     -387.2511103071 steps=  660 RMS= 0.99740E-03 Markov E=    -396.4678881     t=    36856.2
Qu      10784 E=     -396.4679340784 steps=  445 RMS= 0.89187E-03 Markov E=    -396.4678881     t=    36857.7
Qu      10785 E=     -399.3980054202 steps=  626 RMS= 0.91167E-03 Markov E=    -396.4679341     t=    36860.1
Qu      10786 E=     -397.3040417545 steps=  718 RMS= 0.74054E-03 Markov E=    -399.3980054     t=    36863.0
Qu      10787 E=     -381.3627133140 steps=  474 RMS= 0.96034E-03 Markov E=    -399.3980054     t=    36864.6
Qu      10788 E=     -394.2088522586 steps=  872 RMS= 0.76607E-03 Markov E=    -399.3980054     t=    36868.3
Qu      10789 E=     -382.0901736583 steps=  962 RMS= 0.73871E-03 Markov E=    -399.3980054     t=    36872.5
Qu      10790 E=     -383.2138237286 steps=  698 RMS= 0.47843E-03 Markov E=    -399.3980054     t=    36875.2
Qu      10791 E=     -399.3979684528 steps=  535 RMS= 0.86351E-03 Markov E=    -399.3980054     t=    36877.0
Qu      10792 E=     -370.1523077687 steps=  695 RMS= 0.67003E-03 Markov E=    -399.3979685     t=    36879.7
Qu      10793 E=     -380.5772356166 steps=  985 RMS= 0.91181E-03 Markov E=    -399.3979685     t=    36884.0
Qu      10794 E=     -399.3979345461 steps=  464 RMS= 0.75369E-03 Markov E=    -399.3979685     t=    36885.5
Qu      10795 E=     -399.0146336363 steps=  804 RMS= 0.81649E-03 Markov E=    -399.3979345     t=    36888.8
Qu      10796 E=     -392.6431260505 steps=  679 RMS= 0.58152E-03 Markov E=    -399.0146336     t=    36891.4
Qu      10797 E=     -399.0116139719 steps=  482 RMS= 0.95880E-03 Markov E=    -399.0146336     t=    36893.0
Qu      10798 E=     -399.3049770233 steps=  721 RMS= 0.86123E-03 Markov E=    -399.0116140     t=    36895.9
WARNING - Quench   10799  did not converge
Qu      10799 E=  1802890.5287536250 steps=10000 RMS= 0.95809     Markov E=    -399.3049770     t=    36950.7
Qu      10800 E=     -398.2783870037 steps=  623 RMS= 0.74908E-03 Markov E=    -399.3049770     t=    36953.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      10801 E=     -399.3047098195 steps=  633 RMS= 0.57374E-03 Markov E=    -399.3049770     t=    36955.5
Qu      10802 E=     -397.3282239390 steps=  534 RMS= 0.73017E-03 Markov E=    -399.3047098     t=    36957.4
Qu      10803 E=     -398.2292513081 steps=  747 RMS= 0.95565E-03 Markov E=    -397.3282239     t=    36960.3
Qu      10804 E=     -398.9019335273 steps=  444 RMS= 0.99531E-03 Markov E=    -398.2292513     t=    36961.7
Qu      10805 E=     -398.9920810275 steps=  601 RMS= 0.96780E-03 Markov E=    -398.9019335     t=    36963.9
Qu      10806 E=     -398.9922221467 steps=  615 RMS= 0.86185E-03 Markov E=    -398.9920810     t=    36966.2
Qu      10807 E=     -398.9922964369 steps=  384 RMS= 0.97048E-03 Markov E=    -398.9922221     t=    36967.4
WARNING - Quench   10808  did not converge
Qu      10808 E=  1668844.0137055720 steps=10000 RMS=  7.5131     Markov E=    -398.9922964     t=    37021.7
Qu      10809 E=     -386.2307089270 steps=  703 RMS= 0.82732E-03 Markov E=    -398.9922964     t=    37024.5
Qu      10810 E=     -398.9020293183 steps=  639 RMS= 0.98712E-03 Markov E=    -398.9922964     t=    37027.0
Qu      10811 E=     -395.1635071038 steps=  579 RMS= 0.95391E-03 Markov E=    -398.9020293     t=    37029.1
Qu      10812 E=     -395.6372372524 steps=  553 RMS= 0.84303E-03 Markov E=    -398.9020293     t=    37031.1
Qu      10813 E=     -398.2783983486 steps=  626 RMS= 0.87745E-03 Markov E=    -398.9020293     t=    37033.5
Qu      10814 E=     -387.9636553586 steps=  642 RMS= 0.97006E-03 Markov E=    -398.9020293     t=    37036.0
Qu      10815 E=     -398.9020772025 steps=  562 RMS= 0.90000E-03 Markov E=    -398.9020293     t=    37038.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10816  did not converge
Qu      10816 E=   561580.8193363079 steps= 7645 RMS= 0.35732E-02 Markov E=    -398.9020772     t=    37078.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      10817 E=     -397.9769070123 steps=  486 RMS= 0.92563E-03 Markov E=    -398.9020772     t=    37080.4
Qu      10818 E=     -397.9769053128 steps=  490 RMS= 0.81144E-03 Markov E=    -397.9769070     t=    37082.1
Qu      10819 E=     -397.1090888758 steps=  482 RMS= 0.66397E-03 Markov E=    -397.9769053     t=    37083.7
Qu      10820 E=     -394.5562267511 steps=  758 RMS= 0.72713E-03 Markov E=    -397.1090889     t=    37086.8
Qu      10821 E=     -392.4034841248 steps=  568 RMS= 0.90394E-03 Markov E=    -394.5562268     t=    37088.9
Qu      10822 E=     -395.2000791184 steps=  475 RMS= 0.97916E-03 Markov E=    -394.5562268     t=    37090.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10823  did not converge
Qu      10823 E=   418356.4260602756 steps= 5855 RMS= 0.21011E-02 Markov E=    -395.2000791     t=    37122.5
Qu      10824 E=     -379.2973646429 steps=  533 RMS= 0.76801E-03 Markov E=    -395.2000791     t=    37124.3
Qu      10825 E=     -397.7549237424 steps=  863 RMS= 0.47074E-03 Markov E=    -395.2000791     t=    37128.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10826  did not converge
Qu      10826 E=   418360.6861236292 steps= 8525 RMS= 0.36405E-02 Markov E=    -397.7549237     t=    37174.4
Qu      10827 E=     -397.6996472369 steps=  537 RMS= 0.56527E-03 Markov E=    -397.7549237     t=    37176.3
Qu      10828 E=     -390.3641265606 steps=  584 RMS= 0.99448E-03 Markov E=    -397.6996472     t=    37178.4
Qu      10829 E=     -397.6996592581 steps=  460 RMS= 0.95794E-03 Markov E=    -397.6996472     t=    37179.9
Qu      10830 E=     -395.1998901542 steps=  428 RMS= 0.82307E-03 Markov E=    -397.6996593     t=    37181.2
Qu      10831 E=     -382.1981501624 steps=  517 RMS= 0.93536E-03 Markov E=    -397.6996593     t=    37183.0
Qu      10832 E=     -395.2000658487 steps=  473 RMS= 0.92535E-03 Markov E=    -397.6996593     t=    37184.5
Qu      10833 E=     -384.2706005861 steps=  679 RMS= 0.69641E-03 Markov E=    -397.6996593     t=    37187.2
Qu      10834 E=     -391.8547975568 steps=  594 RMS= 0.82666E-03 Markov E=    -397.6996593     t=    37189.4
Qu      10835 E=     -392.9386912555 steps=  480 RMS= 0.96168E-03 Markov E=    -397.6996593     t=    37191.0
Qu      10836 E=     -394.4668331343 steps=  509 RMS= 0.97121E-03 Markov E=    -397.6996593     t=    37192.7
Qu      10837 E=     -390.3407759215 steps=  585 RMS= 0.87309E-03 Markov E=    -397.6996593     t=    37194.9
Qu      10838 E=     -395.2001127435 steps=  514 RMS= 0.84723E-03 Markov E=    -397.6996593     t=    37196.7
Qu      10839 E=     -395.2001272363 steps=  553 RMS= 0.94146E-03 Markov E=    -397.6996593     t=    37198.6
Qu      10840 E=     -392.9386956026 steps=  455 RMS= 0.92788E-03 Markov E=    -397.6996593     t=    37200.1
Qu      10841 E=     -378.6865219087 steps=  769 RMS= 0.78050E-03 Markov E=    -397.6996593     t=    37203.2
Qu      10842 E=     -394.6385443799 steps=  553 RMS= 0.63843E-03 Markov E=    -397.6996593     t=    37205.1
Qu      10843 E=     -397.6996043644 steps=  336 RMS= 0.95147E-03 Markov E=    -397.6996593     t=    37206.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10844  did not converge
Qu      10844 E=   972997.0357587641 steps=  159 RMS=  252.54     Markov E=    -397.6996044     t=    37207.4
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      10845 E=     -394.9940939449 steps=  813 RMS= 0.86997E-03 Markov E=    -397.6996044     t=    37210.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10846  did not converge
Qu      10846 E=   418364.5454630239 steps= 7753 RMS= 0.24140E-02 Markov E=    -397.6996044     t=    37252.7
Qu      10847 E=     -395.2001255128 steps=  505 RMS= 0.71057E-03 Markov E=    -397.6996044     t=    37254.4
Qu      10848 E=     -384.7841312566 steps=  881 RMS= 0.54447E-03 Markov E=    -397.6996044     t=    37258.1
Qu      10849 E=     3322.3412549776 steps= 1005 RMS= 0.74495E-03 Markov E=    -397.6996044     t=    37262.5
Qu      10850 E=     -390.8947687382 steps=  981 RMS= 0.90846E-03 Markov E=    -397.6996044     t=    37266.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      10851 E=     -391.7460911552 steps=  712 RMS= 0.52008E-03 Markov E=    -397.6996044     t=    37269.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10852  did not converge
Qu      10852 E=     -384.9625522355 steps=  991 RMS= 0.45028E-02 Markov E=    -397.6996044     t=    37273.9
Qu      10853 E=     -384.3949098950 steps=  560 RMS= 0.84147E-03 Markov E=    -397.6996044     t=    37275.9
Qu      10854 E=     -395.2001208572 steps=  454 RMS= 0.75319E-03 Markov E=    -397.6996044     t=    37277.3
Qu      10855 E=     -395.5227268080 steps=  807 RMS= 0.73725E-03 Markov E=    -397.6996044     t=    37280.7
Qu      10856 E=     -395.2001174924 steps=  573 RMS= 0.99636E-03 Markov E=    -397.6996044     t=    37282.8
Qu      10857 E=     -397.6995562058 steps=  623 RMS= 0.97924E-03 Markov E=    -397.6996044     t=    37285.1
Qu      10858 E=     -384.7283776771 steps=  760 RMS= 0.97050E-03 Markov E=    -397.6995562     t=    37288.3
Qu      10859 E=     -383.9701671683 steps=  746 RMS= 0.85546E-03 Markov E=    -397.6995562     t=    37291.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10860  did not converge
Qu      10860 E=   971035.0140537005 steps= 7595 RMS= 0.81672E-02 Markov E=    -397.6995562     t=    37333.1
Qu      10861 E=     -397.6996832503 steps=  704 RMS= 0.94768E-03 Markov E=    -397.6995562     t=    37335.9
Qu      10862 E=     -397.6996354534 steps=  437 RMS= 0.99006E-03 Markov E=    -397.6996833     t=    37337.3
Qu      10863 E=     -395.2000975750 steps=  441 RMS= 0.87253E-03 Markov E=    -397.6996355     t=    37338.7
Qu      10864 E=     -380.0774550061 steps=  476 RMS= 0.69138E-03 Markov E=    -397.6996355     t=    37340.2
Qu      10865 E=     -394.6384807152 steps=  489 RMS= 0.94222E-03 Markov E=    -397.6996355     t=    37341.8
Qu      10866 E=     -377.3157451342 steps=  947 RMS= 0.99651E-03 Markov E=    -397.6996355     t=    37345.9
Qu      10867 E=     -395.1999816165 steps=  383 RMS= 0.72478E-03 Markov E=    -397.6996355     t=    37347.0
Qu      10868 E=     -395.3950945386 steps=  747 RMS= 0.85436E-03 Markov E=    -397.6996355     t=    37350.1
Qu      10869 E=     -395.2001292587 steps=  441 RMS= 0.79373E-03 Markov E=    -397.6996355     t=    37351.5
Qu      10870 E=     -397.6996206254 steps=  635 RMS= 0.58017E-03 Markov E=    -397.6996355     t=    37354.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10871  did not converge
Qu      10871 E=  1015758.0566144900 steps=  264 RMS=  1184.5     Markov E=    -397.6996206     t=    37355.8
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      10872 E=     2089.8347864482 steps=  540 RMS= 0.89742E-03 Markov E=    -397.6996206     t=    37357.8
Qu      10873 E=     -395.1999785525 steps=  369 RMS= 0.97398E-03 Markov E=    -397.6996206     t=    37358.8
WARNING - Quench   10874  did not converge
Qu      10874 E=  2878742.5232902110 steps=10000 RMS=  34.685     Markov E=    -395.1999786     t=    37413.4
Qu      10875 E=     -395.2000953556 steps=  463 RMS= 0.92148E-03 Markov E=    -395.1999786     t=    37414.9
Qu      10876 E=     -397.1090522565 steps=  551 RMS= 0.96581E-03 Markov E=    -395.2000954     t=    37416.9
Qu      10877 E=     -394.5538587014 steps=  580 RMS= 0.87858E-03 Markov E=    -397.1090523     t=    37419.0
WARNING - Quench   10878  did not converge
Qu      10878 E=   971048.9359532946 steps=10000 RMS= 0.55830     Markov E=    -397.1090523     t=    37473.1
Qu      10879 E=     -375.2310399531 steps=  694 RMS= 0.98677E-03 Markov E=    -397.1090523     t=    37475.9
Qu      10880 E=     -397.1090665870 steps=  588 RMS= 0.72406E-03 Markov E=    -397.1090523     t=    37478.1
Qu      10881 E=     -397.1089616012 steps=  659 RMS= 0.98845E-03 Markov E=    -397.1090666     t=    37480.6
Qu      10882 E=     -397.1079481466 steps=  666 RMS= 0.82212E-03 Markov E=    -397.1089616     t=    37483.2
Qu      10883 E=     -389.5430204889 steps=  564 RMS= 0.92256E-03 Markov E=    -397.1079481     t=    37485.2
Qu      10884 E=     -379.4307380504 steps=  590 RMS= 0.95383E-03 Markov E=    -397.1079481     t=    37487.4
Qu      10885 E=     -382.4675942772 steps=  520 RMS= 0.84725E-03 Markov E=    -397.1079481     t=    37489.2
Qu      10886 E=     -392.3462837842 steps=  702 RMS= 0.86545E-03 Markov E=    -397.1079481     t=    37492.0
Qu      10887 E=     -385.0870008729 steps=  648 RMS= 0.90054E-03 Markov E=    -397.1079481     t=    37494.4
Qu      10888 E=     -395.2000735487 steps=  602 RMS= 0.96791E-03 Markov E=    -397.1079481     t=    37496.7
Qu      10889 E=     -386.1591624447 steps=  733 RMS= 0.99600E-03 Markov E=    -397.1079481     t=    37499.6
Qu      10890 E=     -397.1090978820 steps=  493 RMS= 0.79897E-03 Markov E=    -397.1079481     t=    37501.3
Qu      10891 E=     -398.9923435570 steps=  831 RMS= 0.76695E-03 Markov E=    -397.1090979     t=    37504.8
Qu      10892 E=     2979.9675576718 steps=  715 RMS= 0.46348E-03 Markov E=    -398.9923436     t=    37507.6
Qu      10893 E=     -398.9923276924 steps=  504 RMS= 0.88080E-03 Markov E=    -398.9923436     t=    37509.3
Qu      10894 E=     -398.5480037841 steps=  500 RMS= 0.88622E-03 Markov E=    -398.9923277     t=    37511.0
Qu      10895 E=     -393.6736312764 steps=  512 RMS= 0.94096E-03 Markov E=    -398.9923277     t=    37512.7
Qu      10896 E=     -396.5317296753 steps=  604 RMS= 0.93811E-03 Markov E=    -398.9923277     t=    37515.0
Qu      10897 E=     -398.4614624853 steps=  688 RMS= 0.84840E-03 Markov E=    -396.5317297     t=    37517.7
Qu      10898 E=     -392.5345968754 steps=  917 RMS= 0.70034E-03 Markov E=    -398.4614625     t=    37521.6
Qu      10899 E=     -371.8259035473 steps=  836 RMS= 0.71788E-03 Markov E=    -398.4614625     t=    37525.2
Qu      10900 E=     -380.6028306799 steps=  673 RMS= 0.77858E-03 Markov E=    -398.4614625     t=    37527.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      10901 E=     -382.6193205891 steps=  754 RMS= 0.85608E-03 Markov E=    -398.4614625     t=    37530.9
Qu      10902 E=     -398.4615040995 steps=  446 RMS= 0.94582E-03 Markov E=    -398.4614625     t=    37532.3
Qu      10903 E=     -398.4614938143 steps=  455 RMS= 0.95013E-03 Markov E=    -398.4615041     t=    37533.8
Qu      10904 E=     -392.3749762138 steps=  680 RMS= 0.84465E-03 Markov E=    -398.4614938     t=    37536.4
Qu      10905 E=     -397.0616115898 steps=  568 RMS= 0.83926E-03 Markov E=    -398.4614938     t=    37538.4
Qu      10906 E=     -398.4708470653 steps=  765 RMS= 0.91005E-03 Markov E=    -397.0616116     t=    37541.5
Qu      10907 E=     -388.7116420820 steps=  680 RMS= 0.98562E-03 Markov E=    -398.4708471     t=    37544.1
Qu      10908 E=     -391.0630821660 steps=  756 RMS= 0.97273E-03 Markov E=    -398.4708471     t=    37547.2
Qu      10909 E=     -388.5532763829 steps= 1101 RMS= 0.88474E-03 Markov E=    -398.4708471     t=    37552.0
Qu      10910 E=     -395.7495876880 steps= 1208 RMS= 0.88657E-03 Markov E=    -398.4708471     t=    37557.6
Qu      10911 E=     -398.5674624163 steps=  625 RMS= 0.95741E-03 Markov E=    -395.7495877     t=    37560.0
Qu      10912 E=     -398.5678130159 steps=  648 RMS= 0.97516E-03 Markov E=    -398.5674624     t=    37562.5
Qu      10913 E=     -398.5678279924 steps=  464 RMS= 0.92362E-03 Markov E=    -398.5678130     t=    37564.0
Qu      10914 E=     -366.2202458149 steps=  735 RMS= 0.87219E-03 Markov E=    -398.5678280     t=    37566.9
Qu      10915 E=     -398.5677904709 steps=  757 RMS= 0.60929E-03 Markov E=    -398.5678280     t=    37570.0
Qu      10916 E=     -398.9969448246 steps=  739 RMS= 0.82125E-03 Markov E=    -398.5677905     t=    37573.0
Qu      10917 E=     -399.2643014326 steps=  549 RMS= 0.96155E-03 Markov E=    -398.9969448     t=    37575.0
Qu      10918 E=     -393.5001624804 steps=  764 RMS= 0.77272E-03 Markov E=    -399.2643014     t=    37578.0
Qu      10919 E=     -376.3239060532 steps=  765 RMS= 0.93683E-03 Markov E=    -399.2643014     t=    37581.2
Qu      10920 E=     -399.2643032912 steps=  507 RMS= 0.87004E-03 Markov E=    -399.2643014     t=    37582.9
WARNING - Quench   10921  did not converge
Qu      10921 E=   403067.5479861332 steps=10000 RMS= 0.74689E-02 Markov E=    -399.2643033     t=    37636.4
Qu      10922 E=     -399.1222323410 steps=  775 RMS= 0.99922E-03 Markov E=    -399.2643033     t=    37639.5
Qu      10923 E=     -399.7312261018 steps=  491 RMS= 0.95642E-03 Markov E=    -399.1222323     t=    37641.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   10924  did not converge
Qu      10924 E=   403056.0792009868 steps= 9458 RMS= 0.58145E-02 Markov E=    -399.7312261     t=    37693.7
Qu      10925 E=     -374.5775657407 steps=  765 RMS= 0.72003E-03 Markov E=    -399.7312261     t=    37696.9
Qu      10926 E=     -384.2116827824 steps=  753 RMS= 0.92837E-03 Markov E=    -399.7312261     t=    37699.8
Qu      10927 E=     -398.0119760224 steps=  685 RMS= 0.91811E-03 Markov E=    -399.7312261     t=    37702.5
Qu      10928 E=     -398.0120146137 steps=  378 RMS= 0.69672E-03 Markov E=    -398.0119760     t=    37703.6
Qu      10929 E=     -385.6131084286 steps=  693 RMS= 0.96306E-03 Markov E=    -398.0120146     t=    37706.4
Qu      10930 E=     -398.9971575292 steps=  554 RMS= 0.99409E-03 Markov E=    -398.0120146     t=    37708.4
Qu      10931 E=     -399.3652267682 steps=  504 RMS= 0.96476E-03 Markov E=    -398.9971575     t=    37710.1
Qu      10932 E=     -376.3240887259 steps=  605 RMS= 0.94621E-03 Markov E=    -399.3652268     t=    37712.3
Qu      10933 E=     -399.0954001744 steps=  666 RMS= 0.95091E-03 Markov E=    -399.3652268     t=    37714.9
Qu      10934 E=     -399.0953923535 steps=  420 RMS= 0.96596E-03 Markov E=    -399.0954002     t=    37716.2
Qu      10935 E=     -387.8174230486 steps=  585 RMS= 0.75712E-03 Markov E=    -399.0953924     t=    37718.3
Qu      10936 E=     -387.8134752424 steps=  697 RMS= 0.80246E-03 Markov E=    -399.0953924     t=    37721.0
Qu      10937 E=     -399.7312437853 steps=  418 RMS= 0.71009E-03 Markov E=    -399.0953924     t=    37722.3
Qu      10938 E=     -385.6847489235 steps=  665 RMS= 0.83757E-03 Markov E=    -399.7312438     t=    37724.9
Qu      10939 E=     -399.3652346557 steps=  745 RMS= 0.98906E-03 Markov E=    -399.7312438     t=    37727.9
Qu      10940 E=     -399.1464150958 steps=  549 RMS= 0.85162E-03 Markov E=    -399.3652347     t=    37729.9
Qu      10941 E=     -399.1463982885 steps=  530 RMS= 0.83454E-03 Markov E=    -399.1464151     t=    37731.7
Qu      10942 E=     -392.7662962525 steps=  883 RMS= 0.93683E-03 Markov E=    -399.1463983     t=    37735.5
Qu      10943 E=     -394.6992212220 steps=  744 RMS= 0.90088E-03 Markov E=    -399.1463983     t=    37738.5
Qu      10944 E=     -391.1977316363 steps=  659 RMS= 0.57484E-03 Markov E=    -399.1463983     t=    37741.0
Qu      10945 E=     -399.5263633199 steps=  647 RMS= 0.94281E-03 Markov E=    -399.1463983     t=    37743.4
Qu      10946 E=     -398.0144736963 steps=  645 RMS= 0.65831E-03 Markov E=    -399.5263633     t=    37745.9
Qu      10947 E=     -389.3265089314 steps=  906 RMS= 0.74491E-03 Markov E=    -398.0144737     t=    37749.6
Qu      10948 E=     -394.9135275533 steps=  739 RMS= 0.89665E-03 Markov E=    -398.0144737     t=    37752.5
Qu      10949 E=     -382.8225181513 steps=  720 RMS= 0.99225E-03 Markov E=    -398.0144737     t=    37755.3
Qu      10950 E=     -398.0182005760 steps=  540 RMS= 0.77209E-03 Markov E=    -398.0144737     t=    37757.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      10951 E=     -396.9159132695 steps=  848 RMS= 0.62531E-03 Markov E=    -398.0182006     t=    37760.7
Qu      10952 E=     -390.5746442350 steps=  806 RMS= 0.88953E-03 Markov E=    -396.9159133     t=    37764.0
Qu      10953 E=     -393.3111675368 steps=  696 RMS= 0.95740E-03 Markov E=    -396.9159133     t=    37766.6
Qu      10954 E=     -382.1614558404 steps=  855 RMS= 0.87122E-03 Markov E=    -396.9159133     t=    37770.1
Qu      10955 E=     -396.9159933140 steps=  507 RMS= 0.74347E-03 Markov E=    -396.9159133     t=    37771.8
Qu      10956 E=     -396.9189824476 steps=  598 RMS= 0.81397E-03 Markov E=    -396.9159933     t=    37773.9
Qu      10957 E=     -378.9179403533 steps=  897 RMS= 0.88960E-03 Markov E=    -396.9189824     t=    37777.7
Qu      10958 E=     -393.0122993449 steps=  439 RMS= 0.73293E-03 Markov E=    -396.9189824     t=    37779.1
Qu      10959 E=     -397.4125180026 steps=  873 RMS= 0.75824E-03 Markov E=    -396.9189824     t=    37782.7
Qu      10960 E=     -399.3185791130 steps=  806 RMS= 0.66047E-03 Markov E=    -397.4125180     t=    37786.1
Qu      10961 E=     -399.2118136521 steps=  444 RMS= 0.94875E-03 Markov E=    -399.3185791     t=    37787.5
Qu      10962 E=     -398.7016528603 steps=  606 RMS= 0.96429E-03 Markov E=    -399.2118137     t=    37789.7
Qu      10963 E=     -398.4869639263 steps=  637 RMS= 0.86996E-03 Markov E=    -398.7016529     t=    37792.1
Qu      10964 E=     -393.8476196050 steps=  449 RMS= 0.88233E-03 Markov E=    -398.4869639     t=    37793.5
Qu      10965 E=     -398.5544900812 steps=  540 RMS= 0.82897E-03 Markov E=    -398.4869639     t=    37795.4
Qu      10966 E=     -400.1606972075 steps=  967 RMS= 0.91261E-03 Markov E=    -398.5544901     t=    37799.6
Qu      10967 E=     -388.6117766501 steps=  848 RMS= 0.76076E-03 Markov E=    -400.1606972     t=    37803.2
Qu      10968 E=     -398.6971574939 steps=  537 RMS= 0.94608E-03 Markov E=    -400.1606972     t=    37805.1
Qu      10969 E=     -399.3185929765 steps=  841 RMS= 0.58974E-03 Markov E=    -398.6971575     t=    37808.7
Qu      10970 E=     -393.8475722437 steps=  520 RMS= 0.87499E-03 Markov E=    -399.3185930     t=    37810.5
Qu      10971 E=     -372.4221063071 steps=  958 RMS= 0.55914E-03 Markov E=    -399.3185930     t=    37814.6
Qu      10972 E=     -398.7627099456 steps=  569 RMS= 0.83927E-03 Markov E=    -399.3185930     t=    37816.7
Qu      10973 E=     -388.0500212489 steps=  718 RMS= 0.95196E-03 Markov E=    -399.3185930     t=    37819.5
Qu      10974 E=     -399.0908275852 steps=  530 RMS= 0.94718E-03 Markov E=    -399.3185930     t=    37821.4
Qu      10975 E=     -379.2680719342 steps=  803 RMS= 0.90690E-03 Markov E=    -399.0908276     t=    37824.6
Qu      10976 E=     -398.7627321339 steps=  609 RMS= 0.63945E-03 Markov E=    -399.0908276     t=    37826.9
Qu      10977 E=     -398.7627332629 steps=  537 RMS= 0.92692E-03 Markov E=    -398.7627321     t=    37828.8
Qu      10978 E=     -398.7627202512 steps=  603 RMS= 0.98422E-03 Markov E=    -398.7627333     t=    37831.0
Qu      10979 E=     -393.8475468257 steps=  488 RMS= 0.98457E-03 Markov E=    -398.7627203     t=    37832.7
Qu      10980 E=     -399.0401745387 steps=  474 RMS= 0.83856E-03 Markov E=    -398.7627203     t=    37834.2
Qu      10981 E=     -389.1277488062 steps=  476 RMS= 0.75668E-03 Markov E=    -399.0401745     t=    37835.8
Qu      10982 E=     -386.7171601376 steps=  642 RMS= 0.90795E-03 Markov E=    -399.0401745     t=    37838.2
WARNING - Quench   10983  did not converge
Qu      10983 E=   971059.5503219635 steps=10000 RMS=  7.7367     Markov E=    -399.0401745     t=    37892.9
Qu      10984 E=     -394.8374089217 steps=  601 RMS= 0.81267E-03 Markov E=    -399.0401745     t=    37895.2
Qu      10985 E=     -399.0401317893 steps=  367 RMS= 0.89788E-03 Markov E=    -399.0401745     t=    37896.2
Qu      10986 E=     -397.6292239096 steps=  457 RMS= 0.92438E-03 Markov E=    -399.0401318     t=    37897.7
Qu      10987 E=     -396.0248468698 steps=  608 RMS= 0.73823E-03 Markov E=    -397.6292239     t=    37900.0
Qu      10988 E=     -391.0466340630 steps=  858 RMS= 0.89493E-03 Markov E=    -396.0248469     t=    37903.7
Qu      10989 E=     -385.2718706352 steps=  829 RMS= 0.73292E-03 Markov E=    -396.0248469     t=    37907.2
WARNING - Quench   10990  did not converge
Qu      10990 E=  1752581.3542775950 steps=10000 RMS=  3.6720     Markov E=    -396.0248469     t=    37961.6
Qu      10991 E=     -373.0899263551 steps=  664 RMS= 0.88830E-03 Markov E=    -396.0248469     t=    37964.2
Qu      10992 E=     -388.9460605047 steps=  821 RMS= 0.60496E-03 Markov E=    -396.0248469     t=    37967.6
Qu      10993 E=     -399.2118695880 steps=  443 RMS= 0.95857E-03 Markov E=    -396.0248469     t=    37969.0
Qu      10994 E=     -399.2117019186 steps=  438 RMS= 0.84144E-03 Markov E=    -399.2118696     t=    37970.4
Qu      10995 E=     -398.5543380327 steps=  451 RMS= 0.85334E-03 Markov E=    -399.2117019     t=    37971.8
Qu      10996 E=     -378.3412029885 steps=  863 RMS= 0.80223E-03 Markov E=    -398.5543380     t=    37975.5
Qu      10997 E=     -396.3681134709 steps=  542 RMS= 0.89327E-03 Markov E=    -398.5543380     t=    37977.3
Qu      10998 E=     -399.0906556770 steps=  491 RMS= 0.74943E-03 Markov E=    -398.5543380     t=    37979.0
Qu      10999 E=     -398.7627074889 steps=  426 RMS= 0.93051E-03 Markov E=    -399.0906557     t=    37980.3
Qu      11000 E=     -399.3185323798 steps=  638 RMS= 0.79645E-03 Markov E=    -398.7627075     t=    37982.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      11001 E=     -399.0907539727 steps=  494 RMS= 0.99256E-03 Markov E=    -399.3185324     t=    37984.4
Qu      11002 E=     -389.1680128677 steps=  672 RMS= 0.74941E-03 Markov E=    -399.3185324     t=    37987.0
WARNING - Quench   11003  did not converge
Qu      11003 E=   414863.1708737958 steps=10000 RMS= 0.99430     Markov E=    -399.3185324     t=    38042.0
Qu      11004 E=     -381.7401336723 steps=  786 RMS= 0.96105E-03 Markov E=    -399.3185324     t=    38045.2
Qu      11005 E=     -395.3376085492 steps=  686 RMS= 0.78660E-03 Markov E=    -399.3185324     t=    38047.9
WARNING - Quench   11006  did not converge
Qu      11006 E=  1456377.1213412900 steps=10000 RMS= 0.79949     Markov E=    -399.3185324     t=    38102.4
Qu      11007 E=     -393.4497286189 steps=  883 RMS= 0.96094E-03 Markov E=    -399.3185324     t=    38106.1
Qu      11008 E=     -398.6998344052 steps=  475 RMS= 0.98431E-03 Markov E=    -399.3185324     t=    38107.7
Qu      11009 E=     -398.6998459850 steps=  457 RMS= 0.75067E-03 Markov E=    -398.6998344     t=    38109.1
Qu      11010 E=     -398.6999018200 steps=  660 RMS= 0.90606E-03 Markov E=    -398.6998460     t=    38111.6
Qu      11011 E=   148771.5094727770 steps= 6890 RMS= 0.78272E-03 Markov E=    -398.6999018     t=    38148.4
Qu      11012 E=     -382.6020057581 steps=  932 RMS= 0.52746E-03 Markov E=    -398.6999018     t=    38152.2
Qu      11013 E=     -386.9218467762 steps=  728 RMS= 0.87260E-03 Markov E=    -398.6999018     t=    38155.1
Qu      11014 E=     -388.4751640026 steps=  477 RMS= 0.96674E-03 Markov E=    -398.6999018     t=    38156.7
Qu      11015 E=     -396.5303029302 steps=  571 RMS= 0.96490E-03 Markov E=    -398.6999018     t=    38158.7
Qu      11016 E=     -399.0908029135 steps=  412 RMS= 0.85729E-03 Markov E=    -398.6999018     t=    38160.0
Qu      11017 E=     -399.0908297460 steps=  507 RMS= 0.79288E-03 Markov E=    -399.0908029     t=    38161.7
Qu      11018 E=     -399.2118498178 steps=  430 RMS= 0.75371E-03 Markov E=    -399.0908297     t=    38163.0
Qu      11019 E=     -383.5262477744 steps=  771 RMS= 0.80154E-03 Markov E=    -399.2118498     t=    38166.1
Qu      11020 E=   146692.4587189794 steps= 3998 RMS= 0.82427E-03 Markov E=    -399.2118498     t=    38187.8
Qu      11021 E=     -399.0908118723 steps=  520 RMS= 0.92385E-03 Markov E=    -399.2118498     t=    38189.6
Qu      11022 E=     -399.2118696526 steps=  447 RMS= 0.98098E-03 Markov E=    -399.2118498     t=    38191.0
Qu      11023 E=     -383.5245115449 steps=  726 RMS= 0.79003E-03 Markov E=    -399.2118697     t=    38193.8
Qu      11024 E=     -399.2118479604 steps=  394 RMS= 0.85219E-03 Markov E=    -399.2118697     t=    38195.0
Qu      11025 E=     -399.3185763229 steps=  435 RMS= 0.95975E-03 Markov E=    -399.2118480     t=    38196.3
Qu      11026 E=     -392.8776618268 steps=  556 RMS= 0.95308E-03 Markov E=    -399.3185763     t=    38198.4
Qu      11027 E=     -381.9318776685 steps= 1117 RMS= 0.85515E-03 Markov E=    -399.3185763     t=    38203.2
Qu      11028 E=     -394.1180087012 steps=  499 RMS= 0.80353E-03 Markov E=    -399.3185763     t=    38204.9
Qu      11029 E=     -397.8160158810 steps=  431 RMS= 0.98595E-03 Markov E=    -399.3185763     t=    38206.2
Qu      11030 E=     -399.3185327481 steps=  396 RMS= 0.94740E-03 Markov E=    -399.3185763     t=    38207.4
Qu      11031 E=     -378.3946149110 steps=  803 RMS= 0.78857E-03 Markov E=    -399.3185327     t=    38210.6
Qu      11032 E=     -385.3761141746 steps=  609 RMS= 0.81270E-03 Markov E=    -399.3185327     t=    38212.9
Qu      11033 E=     -398.6971783590 steps=  488 RMS= 0.86106E-03 Markov E=    -399.3185327     t=    38214.5
Qu      11034 E=     -392.9044265640 steps=  541 RMS= 0.99351E-03 Markov E=    -398.6971784     t=    38216.4
Qu      11035 E=     -382.5659934404 steps=  752 RMS= 0.98473E-03 Markov E=    -398.6971784     t=    38219.4
Qu      11036 E=     -398.7712374587 steps=  871 RMS= 0.87848E-03 Markov E=    -398.6971784     t=    38223.0
Qu      11037 E=     -386.9219976575 steps=  763 RMS= 0.63984E-03 Markov E=    -398.7712375     t=    38226.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11038  did not converge
Qu      11038 E=     -386.5189340464 steps=  996 RMS= 0.22250E-01 Markov E=    -398.7712375     t=    38230.6
Qu      11039 E=     -399.3185837530 steps=  483 RMS= 0.93094E-03 Markov E=    -398.7712375     t=    38232.2
Qu      11040 E=     -398.6971680369 steps=  426 RMS= 0.85890E-03 Markov E=    -399.3185838     t=    38233.5
WARNING - Quench   11041  did not converge
Qu      11041 E=  1661069.7253980580 steps=10000 RMS=  9.9591     Markov E=    -399.3185838     t=    38288.0
Qu      11042 E=     -389.1902717348 steps=  814 RMS= 0.97306E-03 Markov E=    -399.3185838     t=    38291.4
Qu      11043 E=     -396.0248256632 steps=  405 RMS= 0.94512E-03 Markov E=    -399.3185838     t=    38292.6
Qu      11044 E=     -399.0913720874 steps=  672 RMS= 0.95680E-03 Markov E=    -399.3185838     t=    38295.3
WARNING - Quench   11045  did not converge
Qu      11045 E=  2878740.8546974250 steps=10000 RMS=  1.6388     Markov E=    -399.0913721     t=    38350.1
Qu      11046 E=     -399.2118383988 steps=  425 RMS= 0.95525E-03 Markov E=    -399.0913721     t=    38351.4
Qu      11047 E=     -399.0908262282 steps=  529 RMS= 0.90914E-03 Markov E=    -399.2118384     t=    38353.2
Qu      11048 E=     -398.7627204519 steps=  491 RMS= 0.90498E-03 Markov E=    -399.0908262     t=    38354.9
Qu      11049 E=     -395.1970128793 steps=  737 RMS= 0.94333E-03 Markov E=    -399.0908262     t=    38357.8
Qu      11050 E=     -399.3166746736 steps=  776 RMS= 0.72202E-03 Markov E=    -399.0908262     t=    38360.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      11051 E=     -366.0519564077 steps=  851 RMS= 0.77269E-03 Markov E=    -399.3166747     t=    38364.5
Qu      11052 E=     -377.6198195954 steps=  685 RMS= 0.90034E-03 Markov E=    -399.3166747     t=    38367.2
WARNING - Quench   11053  did not converge
Qu      11053 E=  1010173.3276493780 steps=10000 RMS=  4.1973     Markov E=    -399.3166747     t=    38421.4
Qu      11054 E=     -398.3213328791 steps=  811 RMS= 0.61278E-03 Markov E=    -399.3166747     t=    38424.7
Qu      11055 E=     -398.3213315830 steps=  462 RMS= 0.77287E-03 Markov E=    -398.3213329     t=    38426.2
Qu      11056 E=     -386.9847742896 steps=  735 RMS= 0.87404E-03 Markov E=    -398.3213316     t=    38429.1
Qu      11057 E=     -395.6797731642 steps=  525 RMS= 0.82197E-03 Markov E=    -398.3213316     t=    38431.0
Qu      11058 E=     -398.1561195446 steps=  744 RMS= 0.88518E-03 Markov E=    -398.3213316     t=    38433.9
Qu      11059 E=     -386.9152499209 steps=  781 RMS= 0.90659E-03 Markov E=    -398.1561195     t=    38437.2
Qu      11060 E=     -388.3903343231 steps= 1278 RMS= 0.84021E-03 Markov E=    -398.1561195     t=    38443.0
Qu      11061 E=     -398.1221632076 steps=  620 RMS= 0.88722E-03 Markov E=    -398.1561195     t=    38445.4
Qu      11062 E=     -388.8597821330 steps=  978 RMS= 0.86475E-03 Markov E=    -398.1221632     t=    38449.7
Qu      11063 E=     -398.6622048901 steps=  480 RMS= 0.79560E-03 Markov E=    -398.1221632     t=    38451.3
Qu      11064 E=     -378.5255579050 steps=  736 RMS= 0.82524E-03 Markov E=    -398.6622049     t=    38454.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11065  did not converge
Qu      11065 E=   401487.1327860857 steps= 8484 RMS= 0.89896E-02 Markov E=    -398.6622049     t=    38499.9
Qu      11066 E=     -397.5175380347 steps=  474 RMS= 0.94856E-03 Markov E=    -398.6622049     t=    38501.5
Qu      11067 E=     -398.8653499446 steps=  947 RMS= 0.78756E-03 Markov E=    -398.6622049     t=    38505.7
Qu      11068 E=     -387.1063308222 steps=  632 RMS= 0.61805E-03 Markov E=    -398.8653499     t=    38508.1
WARNING - Quench   11069  did not converge
Qu      11069 E=  1159324.2443066910 steps=10000 RMS=  13.348     Markov E=    -398.8653499     t=    38562.3
Qu      11070 E=     -398.6622065070 steps=  550 RMS= 0.93242E-03 Markov E=    -398.8653499     t=    38564.3
Qu      11071 E=     -398.6621984224 steps=  381 RMS= 0.95695E-03 Markov E=    -398.6622065     t=    38565.4
Qu      11072 E=     -398.6621361510 steps=  393 RMS= 0.89970E-03 Markov E=    -398.6621984     t=    38566.6
Qu      11073 E=     -395.1268938777 steps=  462 RMS= 0.83696E-03 Markov E=    -398.6621362     t=    38568.1
Qu      11074 E=     -398.8425985113 steps=  402 RMS= 0.99255E-03 Markov E=    -398.6621362     t=    38569.3
Qu      11075 E=     -398.6621896969 steps=  467 RMS= 0.96420E-03 Markov E=    -398.8425985     t=    38570.9
Qu      11076 E=     -398.6622014679 steps=  472 RMS= 0.90055E-03 Markov E=    -398.6621897     t=    38572.4
Qu      11077 E=     -398.8426248608 steps=  394 RMS= 0.95831E-03 Markov E=    -398.6622015     t=    38573.6
Qu      11078 E=     -398.1288754984 steps=  515 RMS= 0.97800E-03 Markov E=    -398.8426249     t=    38575.4
Qu      11079 E=     -398.7812634709 steps=  672 RMS= 0.89327E-03 Markov E=    -398.1288755     t=    38578.0
Qu      11080 E=     -396.4720850273 steps=  450 RMS= 0.78612E-03 Markov E=    -398.7812635     t=    38579.5
Qu      11081 E=     -398.2120764258 steps=  636 RMS= 0.94442E-03 Markov E=    -398.7812635     t=    38581.9
WARNING - Quench   11082  did not converge
Qu      11082 E=   612788.7539827876 steps=10000 RMS= 0.78605     Markov E=    -398.7812635     t=    38636.9
Qu      11083 E=     -397.0071086792 steps=  775 RMS= 0.95237E-03 Markov E=    -398.7812635     t=    38640.1
Qu      11084 E=     -398.6621303061 steps=  402 RMS= 0.95655E-03 Markov E=    -398.7812635     t=    38641.3
Qu      11085 E=     -398.8426473218 steps=  476 RMS= 0.88610E-03 Markov E=    -398.6621303     t=    38642.9
Qu      11086 E=     -399.0569015518 steps=  566 RMS= 0.78124E-03 Markov E=    -398.8426473     t=    38645.0
Qu      11087 E=     -398.9494414126 steps=  489 RMS= 0.82865E-03 Markov E=    -399.0569016     t=    38646.6
Qu      11088 E=     -396.7118268481 steps=  696 RMS= 0.83567E-03 Markov E=    -398.9494414     t=    38649.4
Qu      11089 E=     -398.9546243022 steps=  658 RMS= 0.90805E-03 Markov E=    -398.9494414     t=    38651.9
Qu      11090 E=     -398.3204744598 steps=  514 RMS= 0.94881E-03 Markov E=    -398.9546243     t=    38653.7
Qu      11091 E=     -381.3696729102 steps=  611 RMS= 0.81711E-03 Markov E=    -398.9546243     t=    38655.9
Qu      11092 E=     -398.3205142789 steps=  559 RMS= 0.88064E-03 Markov E=    -398.9546243     t=    38657.9
Qu      11093 E=     -398.3204730825 steps=  432 RMS= 0.83976E-03 Markov E=    -398.3205143     t=    38659.3
Qu      11094 E=     -363.8982069514 steps=  811 RMS= 0.73042E-03 Markov E=    -398.3204731     t=    38662.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11095  did not converge
Qu      11095 E=   431832.6684156594 steps= 5517 RMS= 0.26375E-02 Markov E=    -398.3204731     t=    38692.1
Qu      11096 E=     3341.5175113334 steps=  771 RMS= 0.93208E-03 Markov E=    -398.3204731     t=    38695.1
Qu      11097 E=     -394.7900172066 steps=  732 RMS= 0.48764E-03 Markov E=    -398.3204731     t=    38698.1
Qu      11098 E=     -387.6314482168 steps=  681 RMS= 0.83560E-03 Markov E=    -398.3204731     t=    38700.6
Qu      11099 E=     -390.5338818609 steps=  743 RMS= 0.89679E-03 Markov E=    -398.3204731     t=    38703.5
Qu      11100 E=     -398.9492649125 steps=  775 RMS= 0.85654E-03 Markov E=    -398.3204731     t=    38706.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      11101 E=     -395.6138102038 steps=  826 RMS= 0.88106E-03 Markov E=    -398.9492649     t=    38710.1
Qu      11102 E=     -389.9518804938 steps=  502 RMS= 0.99230E-03 Markov E=    -395.6138102     t=    38711.8
Qu      11103 E=   152164.5575677752 steps= 5227 RMS= 0.64485E-03 Markov E=    -395.6138102     t=    38738.8
Qu      11104 E=     -398.9492509918 steps=  682 RMS= 0.82268E-03 Markov E=    -395.6138102     t=    38741.5
Qu      11105 E=     -398.9492607940 steps=  723 RMS= 0.88739E-03 Markov E=    -398.9492510     t=    38744.4
Qu      11106 E=     -398.9571192606 steps=  630 RMS= 0.97976E-03 Markov E=    -398.9492608     t=    38746.8
Qu      11107 E=     -393.3967207183 steps=  713 RMS= 0.78714E-03 Markov E=    -398.9571193     t=    38749.7
Qu      11108 E=     -376.4519859347 steps=  681 RMS= 0.75232E-03 Markov E=    -393.3967207     t=    38752.2
Qu      11109 E=     -395.5961217399 steps=  503 RMS= 0.83700E-03 Markov E=    -393.3967207     t=    38753.9
Qu      11110 E=     -402.8453498599 steps=  819 RMS= 0.74837E-03 Markov E=    -395.5961217     t=    38757.3
Qu      11111 E=     -403.2831959454 steps=  658 RMS= 0.90631E-03 Markov E=    -402.8453499     t=    38759.9
Qu      11112 E=     3274.2664073250 steps=  849 RMS= 0.89894E-03 Markov E=    -403.2831959     t=    38763.5
Qu      11113 E=     -360.1379289746 steps=  834 RMS= 0.52954E-03 Markov E=    -403.2831959     t=    38766.9
Qu      11114 E=     -397.6429256360 steps=  570 RMS= 0.98518E-03 Markov E=    -403.2831959     t=    38769.0
Qu      11115 E=     -398.2865996597 steps=  511 RMS= 0.87241E-03 Markov E=    -397.6429256     t=    38770.7
Qu      11116 E=     -389.1032993288 steps=  500 RMS= 0.85153E-03 Markov E=    -398.2865997     t=    38772.4
Qu      11117 E=     -396.6196350172 steps=  622 RMS= 0.85094E-03 Markov E=    -398.2865997     t=    38774.8
Qu      11118 E=     -396.6591972607 steps=  616 RMS= 0.93488E-03 Markov E=    -396.6196350     t=    38777.1
Qu      11119 E=     -387.3701389374 steps=  495 RMS= 0.92884E-03 Markov E=    -396.6591973     t=    38778.7
Qu      11120 E=     -381.4796409222 steps=  940 RMS= 0.86420E-03 Markov E=    -396.6591973     t=    38782.8
Qu      11121 E=     -396.5576709415 steps=  793 RMS= 0.93151E-03 Markov E=    -396.6591973     t=    38786.1
Qu      11122 E=     -381.0819944227 steps=  635 RMS= 0.90740E-03 Markov E=    -396.5576709     t=    38788.5
Qu      11123 E=     -390.4567933959 steps=  650 RMS= 0.92367E-03 Markov E=    -396.5576709     t=    38791.0
Qu      11124 E=     -393.7973569346 steps=  672 RMS= 0.87855E-03 Markov E=    -396.5576709     t=    38793.6
Qu      11125 E=     -391.7545256498 steps=  598 RMS= 0.80639E-03 Markov E=    -393.7973569     t=    38795.8
Qu      11126 E=     -393.8989561991 steps=  518 RMS= 0.84117E-03 Markov E=    -393.7973569     t=    38797.6
Qu      11127 E=     -390.1073579468 steps=  884 RMS= 0.62322E-03 Markov E=    -393.8989562     t=    38801.3
Qu      11128 E=     -395.3818236087 steps=  697 RMS= 0.93800E-03 Markov E=    -393.8989562     t=    38804.1
Qu      11129 E=     -394.1876452790 steps=  459 RMS= 0.85934E-03 Markov E=    -395.3818236     t=    38805.6
Qu      11130 E=     -385.1413061547 steps=  795 RMS= 0.72263E-03 Markov E=    -395.3818236     t=    38808.9
Qu      11131 E=     -383.1016146246 steps=  787 RMS= 0.90974E-03 Markov E=    -395.3818236     t=    38812.0
Qu      11132 E=     -379.2834292267 steps=  718 RMS= 0.87279E-03 Markov E=    -395.3818236     t=    38814.8
Qu      11133 E=     -395.2627778853 steps=  924 RMS= 0.93506E-03 Markov E=    -395.3818236     t=    38818.8
Qu      11134 E=     -395.3817749883 steps=  420 RMS= 0.80950E-03 Markov E=    -395.2627779     t=    38820.1
Qu      11135 E=     -386.4359125484 steps=  619 RMS= 0.97262E-03 Markov E=    -395.3817750     t=    38822.4
Qu      11136 E=     -386.2990169987 steps=  746 RMS= 0.99774E-03 Markov E=    -395.3817750     t=    38825.4
Qu      11137 E=     -384.5848626750 steps=  594 RMS= 0.79410E-03 Markov E=    -395.3817750     t=    38827.5
Qu      11138 E=     -389.0588220095 steps=  725 RMS= 0.79418E-03 Markov E=    -395.3817750     t=    38830.4
Qu      11139 E=     -389.2100406614 steps=  562 RMS= 0.80336E-03 Markov E=    -395.3817750     t=    38832.4
Qu      11140 E=     -401.3489086296 steps=  473 RMS= 0.93110E-03 Markov E=    -395.3817750     t=    38833.9
Qu      11141 E=     -398.3552935636 steps=  838 RMS= 0.90818E-03 Markov E=    -401.3489086     t=    38837.4
Qu      11142 E=     -389.5382657249 steps=  573 RMS= 0.99882E-03 Markov E=    -401.3489086     t=    38839.5
Qu      11143 E=     -396.1199131344 steps=  485 RMS= 0.77814E-03 Markov E=    -401.3489086     t=    38841.2
Qu      11144 E=     -399.5782059284 steps=  497 RMS= 0.93241E-03 Markov E=    -401.3489086     t=    38842.9
Qu      11145 E=     -387.8226292661 steps=  595 RMS= 0.98264E-03 Markov E=    -401.3489086     t=    38845.0
Qu      11146 E=     -397.4356170224 steps=  643 RMS= 0.96466E-03 Markov E=    -401.3489086     t=    38847.5
Qu      11147 E=     -396.3045642396 steps=  528 RMS= 0.79582E-03 Markov E=    -401.3489086     t=    38849.4
Qu      11148 E=     -395.9907481736 steps=  518 RMS= 0.99409E-03 Markov E=    -401.3489086     t=    38851.1
Qu      11149 E=     -401.3489345176 steps=  473 RMS= 0.98275E-03 Markov E=    -401.3489086     t=    38852.7
Qu      11150 E=     -397.1134556914 steps=  695 RMS= 0.69162E-03 Markov E=    -401.3489345     t=    38855.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      11151 E=     -388.7957979066 steps=  675 RMS= 0.70884E-03 Markov E=    -401.3489345     t=    38858.2
Qu      11152 E=     -392.9138253968 steps=  622 RMS= 0.92576E-03 Markov E=    -401.3489345     t=    38860.5
Qu      11153 E=     -393.1591034213 steps= 1099 RMS= 0.97606E-03 Markov E=    -401.3489345     t=    38865.5
Qu      11154 E=     -379.3812696856 steps=  719 RMS= 0.70783E-03 Markov E=    -401.3489345     t=    38868.4
Qu      11155 E=     -393.2435743483 steps=  747 RMS= 0.81161E-03 Markov E=    -401.3489345     t=    38871.4
Qu      11156 E=     -394.7423157165 steps=  918 RMS= 0.62380E-03 Markov E=    -401.3489345     t=    38875.5
Qu      11157 E=     -392.3351312138 steps=  492 RMS= 0.65793E-03 Markov E=    -401.3489345     t=    38877.1
Qu      11158 E=     -391.7514709155 steps=  442 RMS= 0.97585E-03 Markov E=    -401.3489345     t=    38878.5
Qu      11159 E=     -396.1766246875 steps=  726 RMS= 0.97580E-03 Markov E=    -401.3489345     t=    38881.5
Qu      11160 E=     -400.6345889718 steps=  597 RMS= 0.73661E-03 Markov E=    -401.3489345     t=    38883.7
Qu      11161 E=     -385.7986983589 steps=  493 RMS= 0.91994E-03 Markov E=    -401.3489345     t=    38885.3
Qu      11162 E=     -396.2353169201 steps=  664 RMS= 0.96316E-03 Markov E=    -401.3489345     t=    38888.0
Qu      11163 E=     -392.7876974794 steps=  680 RMS= 0.89051E-03 Markov E=    -401.3489345     t=    38890.7
Qu      11164 E=     -388.4945788897 steps=  478 RMS= 0.93660E-03 Markov E=    -401.3489345     t=    38892.2
Qu      11165 E=     -402.7078431358 steps=  523 RMS= 0.66423E-03 Markov E=    -401.3489345     t=    38894.1
Qu      11166 E=     -398.5068153561 steps=  881 RMS= 0.88479E-03 Markov E=    -402.7078431     t=    38897.8
Qu      11167 E=     -383.7346949361 steps=  613 RMS= 0.98374E-03 Markov E=    -402.7078431     t=    38900.0
Qu      11168 E=     -389.1038739268 steps=  674 RMS= 0.98961E-03 Markov E=    -402.7078431     t=    38902.7
Qu      11169 E=     -376.8395562452 steps=  952 RMS= 0.78970E-03 Markov E=    -402.7078431     t=    38906.7
Qu      11170 E=     -383.8139018260 steps=  631 RMS= 0.93590E-03 Markov E=    -402.7078431     t=    38909.1
Qu      11171 E=     -383.8977234101 steps=  833 RMS= 0.72805E-03 Markov E=    -402.7078431     t=    38912.6
Qu      11172 E=     -393.6051814543 steps=  702 RMS= 0.89788E-03 Markov E=    -402.7078431     t=    38915.4
Qu      11173 E=     -383.5112200704 steps=  489 RMS= 0.97324E-03 Markov E=    -402.7078431     t=    38916.9
Qu      11174 E=     -402.7078630990 steps=  620 RMS= 0.81990E-03 Markov E=    -402.7078431     t=    38919.3
Qu      11175 E=     -389.4005237371 steps=  851 RMS= 0.73087E-03 Markov E=    -402.7078631     t=    38922.9
Qu      11176 E=     -394.0041937738 steps=  697 RMS= 0.95697E-03 Markov E=    -402.7078631     t=    38925.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11177  did not converge
Qu      11177 E=     -394.6978095631 steps=  997 RMS= 0.51248E-01 Markov E=    -402.7078631     t=    38930.4
Qu      11178 E=     -396.7768682746 steps=  531 RMS= 0.95148E-03 Markov E=    -402.7078631     t=    38932.3
Qu      11179 E=     -388.5004743171 steps=  675 RMS= 0.84677E-03 Markov E=    -402.7078631     t=    38935.0
Qu      11180 E=     -391.4980363294 steps=  927 RMS= 0.71191E-03 Markov E=    -402.7078631     t=    38939.0
Qu      11181 E=     -400.0027880483 steps=  732 RMS= 0.95613E-03 Markov E=    -402.7078631     t=    38942.1
Qu      11182 E=     -387.3839815409 steps=  811 RMS= 0.96041E-03 Markov E=    -402.7078631     t=    38945.6
Qu      11183 E=     -400.2037329414 steps=  345 RMS= 0.93110E-03 Markov E=    -402.7078631     t=    38946.6
Qu      11184 E=     -399.7764297453 steps=  568 RMS= 0.91797E-03 Markov E=    -402.7078631     t=    38948.7
Qu      11185 E=     -402.4917405895 steps=  888 RMS= 0.98027E-03 Markov E=    -399.7764297     t=    38952.5
Qu      11186 E=     -398.1484775722 steps=  795 RMS= 0.91376E-03 Markov E=    -402.4917406     t=    38955.8
Qu      11187 E=     -390.7758943826 steps=  446 RMS= 0.85254E-03 Markov E=    -402.4917406     t=    38957.2
WARNING - Quench   11188  did not converge
Qu      11188 E=  1455101.4289967420 steps=10000 RMS= 0.18917     Markov E=    -402.4917406     t=    39015.9
Qu      11189 E=     -398.5888120603 steps=  555 RMS= 0.92038E-03 Markov E=    -402.4917406     t=    39017.9
Qu      11190 E=     -395.1393342443 steps=  929 RMS= 0.89469E-03 Markov E=    -402.4917406     t=    39022.0
Qu      11191 E=     -389.8127715462 steps=  887 RMS= 0.57833E-03 Markov E=    -402.4917406     t=    39025.8
Qu      11192 E=     -371.5838521514 steps=  925 RMS= 0.84697E-03 Markov E=    -402.4917406     t=    39029.7
Qu      11193 E=     -388.8474976820 steps= 1115 RMS= 0.76486E-03 Markov E=    -402.4917406     t=    39034.7
Qu      11194 E=     -402.4817473827 steps=  756 RMS= 0.61576E-03 Markov E=    -402.4917406     t=    39037.8
Qu      11195 E=     -397.7875642843 steps=  835 RMS= 0.94595E-03 Markov E=    -402.4817474     t=    39041.3
Qu      11196 E=     -397.8174693239 steps=  336 RMS= 0.97055E-03 Markov E=    -402.4817474     t=    39042.2
Qu      11197 E=     -386.0507183234 steps=  836 RMS= 0.97214E-03 Markov E=    -402.4817474     t=    39045.8
Qu      11198 E=     -393.2864163811 steps=  925 RMS= 0.63188E-03 Markov E=    -402.4817474     t=    39049.8
Qu      11199 E=     -393.6335719728 steps=  734 RMS= 0.69910E-03 Markov E=    -402.4817474     t=    39052.8
Qu      11200 E=     -396.2500259330 steps= 1110 RMS= 0.97993E-03 Markov E=    -402.4817474     t=    39057.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      11201 E=     -400.6950391309 steps=  690 RMS= 0.77226E-03 Markov E=    -396.2500259     t=    39060.8
Qu      11202 E=     -395.7384761641 steps=  519 RMS= 0.99175E-03 Markov E=    -400.6950391     t=    39062.6
WARNING - Quench   11203  did not converge
Qu      11203 E=  1011017.3855954650 steps=10000 RMS= 0.99092     Markov E=    -400.6950391     t=    39118.5
Qu      11204 E=     -406.7199597728 steps=  469 RMS= 0.80560E-03 Markov E=    -400.6950391     t=    39120.1
Qu      11205 E=     -404.0326920219 steps=  363 RMS= 0.95901E-03 Markov E=    -406.7199598     t=    39121.1
Qu      11206 E=     3286.5352520145 steps= 1074 RMS= 0.45160E-03 Markov E=    -406.7199598     t=    39125.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11207  did not converge
Qu      11207 E=  1715531.1312626310 steps= 8930 RMS= 0.97637E-01 Markov E=    -406.7199598     t=    39175.8
Qu      11208 E=     -385.5885425368 steps=  781 RMS= 0.95485E-03 Markov E=    -406.7199598     t=    39178.9
Qu      11209 E=     -387.7649036249 steps=  508 RMS= 0.74933E-03 Markov E=    -406.7199598     t=    39180.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11210  did not converge
Qu      11210 E=     -377.5908937545 steps=  981 RMS= 0.67838E-01 Markov E=    -406.7199598     t=    39184.7
Qu      11211 E=     -390.9539700163 steps=  514 RMS= 0.97775E-03 Markov E=    -406.7199598     t=    39186.5
Qu      11212 E=     -401.3100240503 steps=  496 RMS= 0.95074E-03 Markov E=    -406.7199598     t=    39188.2
Qu      11213 E=     -406.7200311010 steps=  529 RMS= 0.65361E-03 Markov E=    -406.7199598     t=    39190.0
Qu      11214 E=     3318.4848858635 steps=  980 RMS= 0.43597E-03 Markov E=    -406.7200311     t=    39194.4
Qu      11215 E=     -397.2435340357 steps=  608 RMS= 0.82528E-03 Markov E=    -406.7200311     t=    39196.6
Qu      11216 E=     -403.8553196941 steps=  685 RMS= 0.91435E-03 Markov E=    -406.7200311     t=    39199.3
Qu      11217 E=     -389.7244201431 steps=  669 RMS= 0.81710E-03 Markov E=    -406.7200311     t=    39201.9
Qu      11218 E=     -397.7696678733 steps=  782 RMS= 0.71469E-03 Markov E=    -406.7200311     t=    39205.1
Qu      11219 E=     -404.0327138505 steps=  499 RMS= 0.60093E-03 Markov E=    -406.7200311     t=    39206.8
Qu      11220 E=     -397.2435307684 steps=  536 RMS= 0.97125E-03 Markov E=    -406.7200311     t=    39208.7
Qu      11221 E=     -381.4051292435 steps=  612 RMS= 0.97402E-03 Markov E=    -406.7200311     t=    39211.0
Qu      11222 E=     -387.7831340094 steps=  599 RMS= 0.89414E-03 Markov E=    -406.7200311     t=    39213.1
Qu      11223 E=     -391.0673909535 steps=  806 RMS= 0.91085E-03 Markov E=    -406.7200311     t=    39216.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11224  did not converge
Qu      11224 E=   390964.6956280428 steps= 9000 RMS= 0.66695E-02 Markov E=    -406.7200311     t=    39265.8
Qu      11225 E=     -399.4135121150 steps=  640 RMS= 0.43946E-03 Markov E=    -406.7200311     t=    39268.3
Qu      11226 E=     -397.6346342429 steps=  533 RMS= 0.88815E-03 Markov E=    -406.7200311     t=    39270.2
Qu      11227 E=     -404.0327075300 steps=  487 RMS= 0.90286E-03 Markov E=    -406.7200311     t=    39271.9
Qu      11228 E=     -390.6528326852 steps=  571 RMS= 0.96956E-03 Markov E=    -406.7200311     t=    39274.0
Qu      11229 E=     -400.6169126515 steps=  484 RMS= 0.98710E-03 Markov E=    -406.7200311     t=    39275.7
Qu      11230 E=     -406.7199532785 steps=  457 RMS= 0.89444E-03 Markov E=    -406.7200311     t=    39277.2
Qu      11231 E=     6456.4957034062 steps=  712 RMS= 0.95789E-03 Markov E=    -406.7199533     t=    39280.1
Qu      11232 E=     -389.7220208117 steps=  706 RMS= 0.89091E-03 Markov E=    -406.7199533     t=    39282.9
Qu      11233 E=     -397.4211134077 steps=  709 RMS= 0.93252E-03 Markov E=    -406.7199533     t=    39285.8
Qu      11234 E=     -388.3487293776 steps=  529 RMS= 0.95850E-03 Markov E=    -406.7199533     t=    39287.7
Qu      11235 E=     -403.8475370654 steps=  536 RMS= 0.99423E-03 Markov E=    -406.7199533     t=    39289.6
Qu      11236 E=     -383.3270994917 steps=  456 RMS= 0.91556E-03 Markov E=    -406.7199533     t=    39291.1
Qu      11237 E=     -407.3379930154 steps=  352 RMS= 0.93938E-03 Markov E=    -406.7199533     t=    39292.1
Qu      11238 E=     -397.6346176745 steps=  558 RMS= 0.96670E-03 Markov E=    -407.3379930     t=    39294.2
Qu      11239 E=     -394.8792452613 steps=  643 RMS= 0.87238E-03 Markov E=    -407.3379930     t=    39296.7
Qu      11240 E=     -397.2423242692 steps=  466 RMS= 0.74303E-03 Markov E=    -407.3379930     t=    39298.3
Qu      11241 E=     -397.7051994677 steps=  734 RMS= 0.76655E-03 Markov E=    -407.3379930     t=    39301.2
Qu      11242 E=     -387.8885731550 steps=  493 RMS= 0.90261E-03 Markov E=    -407.3379930     t=    39302.9
Qu      11243 E=     -399.8171014507 steps=  649 RMS= 0.88151E-03 Markov E=    -407.3379930     t=    39305.4
Qu      11244 E=     -407.3380163199 steps=  534 RMS= 0.86917E-03 Markov E=    -407.3379930     t=    39307.3
Qu      11245 E=     -404.2502414452 steps=  912 RMS= 0.84764E-03 Markov E=    -407.3380163     t=    39311.3
Qu      11246 E=     -399.8330396500 steps=  750 RMS= 0.85175E-03 Markov E=    -404.2502414     t=    39314.4
Qu      11247 E=     -379.2038715435 steps=  751 RMS= 0.97531E-03 Markov E=    -404.2502414     t=    39317.4
Qu      11248 E=     -401.1923943796 steps=  606 RMS= 0.97500E-03 Markov E=    -404.2502414     t=    39319.8
Qu      11249 E=     -384.1088428531 steps=  506 RMS= 0.96053E-03 Markov E=    -404.2502414     t=    39321.6
Qu      11250 E=     -388.4458327909 steps=  952 RMS= 0.91476E-03 Markov E=    -404.2502414     t=    39325.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      11251 E=     -395.2671603426 steps= 1043 RMS= 0.90598E-03 Markov E=    -404.2502414     t=    39330.4
Qu      11252 E=     -396.6887110279 steps=  800 RMS= 0.90276E-03 Markov E=    -404.2502414     t=    39333.8
Qu      11253 E=     -404.2314366454 steps=  787 RMS= 0.75809E-03 Markov E=    -404.2502414     t=    39337.3
Qu      11254 E=     -404.2314265458 steps=  627 RMS= 0.88099E-03 Markov E=    -404.2314366     t=    39339.8
Qu      11255 E=     -404.6121630302 steps=  457 RMS= 0.99389E-03 Markov E=    -404.2314265     t=    39341.4
Qu      11256 E=     -390.3814464651 steps=  622 RMS= 0.93982E-03 Markov E=    -404.6121630     t=    39343.8
Qu      11257 E=     -388.7296823578 steps=  759 RMS= 0.63297E-03 Markov E=    -404.6121630     t=    39347.0
Qu      11258 E=     -403.0776071521 steps=  360 RMS= 0.90424E-03 Markov E=    -404.6121630     t=    39348.1
Qu      11259 E=     -398.9342158142 steps=  387 RMS= 0.94794E-03 Markov E=    -403.0776072     t=    39349.2
Qu      11260 E=     -385.4751250912 steps=  475 RMS= 0.80432E-03 Markov E=    -403.0776072     t=    39350.8
Qu      11261 E=     -404.6121575527 steps=  411 RMS= 0.82717E-03 Markov E=    -403.0776072     t=    39352.1
Qu      11262 E=     -398.9342151410 steps=  572 RMS= 0.86565E-03 Markov E=    -404.6121576     t=    39354.3
Qu      11263 E=     3289.6421305833 steps=  697 RMS= 0.99990E-03 Markov E=    -404.6121576     t=    39357.0
Qu      11264 E=     -400.9925046915 steps=  370 RMS= 0.97370E-03 Markov E=    -404.6121576     t=    39358.1
Qu      11265 E=     -397.8679015810 steps=  863 RMS= 0.83129E-03 Markov E=    -404.6121576     t=    39361.9
Qu      11266 E=     -373.7265143409 steps=  974 RMS= 0.95833E-03 Markov E=    -404.6121576     t=    39366.0
Qu      11267 E=     -387.4285251635 steps=  979 RMS= 0.99110E-03 Markov E=    -404.6121576     t=    39370.3
Qu      11268 E=     -383.3586833479 steps=  520 RMS= 0.92977E-03 Markov E=    -404.6121576     t=    39372.1
Qu      11269 E=     -386.3875658314 steps=  672 RMS= 0.89409E-03 Markov E=    -404.6121576     t=    39374.7
Qu      11270 E=     -398.9347761865 steps=  723 RMS= 0.96602E-03 Markov E=    -404.6121576     t=    39377.7
Qu      11271 E=     -386.2042445109 steps=  571 RMS= 0.74296E-03 Markov E=    -404.6121576     t=    39379.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11272  did not converge
Qu      11272 E=  1045304.6336943900 steps= 8230 RMS= 0.31251E-01 Markov E=    -404.6121576     t=    39427.0
Qu      11273 E=     -399.5014171027 steps=  729 RMS= 0.93742E-03 Markov E=    -404.6121576     t=    39430.1
Qu      11274 E=     -398.6513908122 steps=  371 RMS= 0.93751E-03 Markov E=    -404.6121576     t=    39431.2
Qu      11275 E=     2104.4681215173 steps=  690 RMS= 0.84695E-03 Markov E=    -404.6121576     t=    39434.0
Qu      11276 E=     -383.6716782406 steps=  708 RMS= 0.96880E-03 Markov E=    -404.6121576     t=    39437.0
Qu      11277 E=     -397.6033935579 steps=  377 RMS= 0.81985E-03 Markov E=    -404.6121576     t=    39438.1
WARNING - Quench   11278  did not converge
Qu      11278 E=   969428.0319766718 steps=10000 RMS=  17.621     Markov E=    -404.6121576     t=    39494.8
Qu      11279 E=     -386.2153510371 steps=  691 RMS= 0.92529E-03 Markov E=    -404.6121576     t=    39497.6
Qu      11280 E=     -404.6182106175 steps=  544 RMS= 0.91744E-03 Markov E=    -404.6121576     t=    39499.6
Qu      11281 E=     -390.6958334304 steps=  783 RMS= 0.98720E-03 Markov E=    -404.6182106     t=    39502.9
Qu      11282 E=     -379.6737415451 steps=  601 RMS= 0.95360E-03 Markov E=    -404.6182106     t=    39505.2
Qu      11283 E=     -398.9342170416 steps=  664 RMS= 0.97289E-03 Markov E=    -404.6182106     t=    39507.9
Qu      11284 E=     -395.9939315436 steps=  565 RMS= 0.69354E-03 Markov E=    -404.6182106     t=    39510.0
Qu      11285 E=     -398.9382905350 steps=  661 RMS= 0.78495E-03 Markov E=    -404.6182106     t=    39512.7
Qu      11286 E=     -404.6121619653 steps=  418 RMS= 0.79542E-03 Markov E=    -404.6182106     t=    39514.0
Qu      11287 E=     -403.0776234897 steps=  372 RMS= 0.73839E-03 Markov E=    -404.6121620     t=    39515.1
Qu      11288 E=     -404.2313726883 steps=  376 RMS= 0.94619E-03 Markov E=    -404.6121620     t=    39516.2
WARNING - Quench   11289  did not converge
Qu      11289 E=   971348.1051086603 steps=10000 RMS= 0.96563E-01 Markov E=    -404.6121620     t=    39573.6
Qu      11290 E=     -404.6121734745 steps=  432 RMS= 0.66073E-03 Markov E=    -404.6121620     t=    39574.9
Qu      11291 E=     -396.4990778445 steps=  689 RMS= 0.85389E-03 Markov E=    -404.6121735     t=    39577.7
Qu      11292 E=     -391.3877245343 steps=  471 RMS= 0.94753E-03 Markov E=    -404.6121735     t=    39579.3
WARNING - Quench   11293  did not converge
Qu      11293 E=   943188.0316992025 steps=10000 RMS= 0.70267     Markov E=    -404.6121735     t=    39637.4
Qu      11294 E=     -364.4887069906 steps=  758 RMS= 0.89737E-03 Markov E=    -404.6121735     t=    39640.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11295  did not converge
Qu      11295 E=   426819.4898538731 steps= 8769 RMS= 0.14808E-01 Markov E=    -404.6121735     t=    39691.1
Qu      11296 E=     -398.9347871789 steps=  633 RMS= 0.74100E-03 Markov E=    -404.6121735     t=    39693.6
Qu      11297 E=     -399.5870886546 steps=  344 RMS= 0.87641E-03 Markov E=    -404.6121735     t=    39694.6
Qu      11298 E=     -387.8472011972 steps=  784 RMS= 0.91185E-03 Markov E=    -399.5870887     t=    39697.8
Qu      11299 E=     -385.3658074006 steps=  748 RMS= 0.83312E-03 Markov E=    -399.5870887     t=    39700.9
Qu      11300 E=     -400.6778676242 steps=  415 RMS= 0.90506E-03 Markov E=    -399.5870887     t=    39702.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench   11301  did not converge
Qu      11301 E=   971348.6636735140 steps=10000 RMS=  1.3347     Markov E=    -400.6778676     t=    39758.0
Qu      11302 E=     -390.2556022467 steps=  651 RMS= 0.72816E-03 Markov E=    -400.6778676     t=    39760.5
Qu      11303 E=     -387.3084837996 steps=  685 RMS= 0.91509E-03 Markov E=    -400.6778676     t=    39763.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11304  did not converge
Qu      11304 E=     -403.8154152120 steps=  989 RMS= 0.74085E-01 Markov E=    -400.6778676     t=    39767.5
Qu      11305 E=     2105.3053118090 steps=  608 RMS= 0.80570E-03 Markov E=    -403.8154152     t=    39769.8
Qu      11306 E=     -404.2896694457 steps=  509 RMS= 0.95386E-03 Markov E=    -403.8154152     t=    39771.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11307  did not converge
Qu      11307 E=   418584.0243204177 steps= 7872 RMS= 0.43454E-01 Markov E=    -404.2896694     t=    39814.5
Qu      11308 E=     -390.9307506869 steps=  899 RMS= 0.54895E-03 Markov E=    -404.2896694     t=    39818.2
Qu      11309 E=     -395.6553717283 steps=  805 RMS= 0.93395E-03 Markov E=    -404.2896694     t=    39821.4
Qu      11310 E=     -407.8378626324 steps=  591 RMS= 0.98434E-03 Markov E=    -404.2896694     t=    39823.6
Qu      11311 E=     -387.7231792241 steps=  898 RMS= 0.80979E-03 Markov E=    -407.8378626     t=    39827.5
Qu      11312 E=     -405.2615262862 steps=  450 RMS= 0.98563E-03 Markov E=    -407.8378626     t=    39828.9
Qu      11313 E=     -402.1671038813 steps=  422 RMS= 0.98864E-03 Markov E=    -405.2615263     t=    39830.2
Qu      11314 E=     -405.2615309623 steps=  529 RMS= 0.94523E-03 Markov E=    -405.2615263     t=    39832.1
Qu      11315 E=     -394.3484481699 steps=  468 RMS= 0.97888E-03 Markov E=    -405.2615310     t=    39833.6
Qu      11316 E=     -398.5368005825 steps=  501 RMS= 0.99576E-03 Markov E=    -405.2615310     t=    39835.3
Qu      11317 E=     -405.2614589040 steps=  383 RMS= 0.84024E-03 Markov E=    -405.2615310     t=    39836.4
Qu      11318 E=     -387.9942727890 steps=  904 RMS= 0.96112E-03 Markov E=    -405.2614589     t=    39840.1
Qu      11319 E=     -395.4386011892 steps=  725 RMS= 0.94376E-03 Markov E=    -405.2614589     t=    39843.0
Qu      11320 E=     -393.7565723556 steps=  734 RMS= 0.99151E-03 Markov E=    -405.2614589     t=    39845.9
Qu      11321 E=     -399.8564187409 steps=  478 RMS= 0.97299E-03 Markov E=    -405.2614589     t=    39847.5
Qu      11322 E=     -402.4262653243 steps=  354 RMS= 0.80556E-03 Markov E=    -405.2614589     t=    39848.5
Qu      11323 E=     -392.0049208017 steps=  468 RMS= 0.98437E-03 Markov E=    -402.4262653     t=    39850.0
WARNING - Quench   11324  did not converge
Qu      11324 E=  1464517.5532051160 steps=10000 RMS= 0.31089     Markov E=    -402.4262653     t=    39904.1
Qu      11325 E=     -396.1243358672 steps=  643 RMS= 0.99419E-03 Markov E=    -402.4262653     t=    39906.5
Qu      11326 E=     -398.2520105015 steps=  652 RMS= 0.87399E-03 Markov E=    -402.4262653     t=    39909.0
Qu      11327 E=     -398.9104311112 steps=  575 RMS= 0.93425E-03 Markov E=    -402.4262653     t=    39911.1
Qu      11328 E=     -396.6824869852 steps=  723 RMS= 0.82144E-03 Markov E=    -402.4262653     t=    39913.9
Qu      11329 E=     -396.1129467113 steps=  601 RMS= 0.92223E-03 Markov E=    -402.4262653     t=    39916.1
Qu      11330 E=     -384.1139215841 steps=  559 RMS= 0.93814E-03 Markov E=    -402.4262653     t=    39918.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11331  did not converge
Qu      11331 E=   971342.6586266811 steps= 8042 RMS= 0.33594E-01 Markov E=    -402.4262653     t=    39962.3
Qu      11332 E=     -402.4267968904 steps=  810 RMS= 0.69371E-03 Markov E=    -402.4262653     t=    39965.7
Qu      11333 E=     -393.0398777884 steps=  530 RMS= 0.94748E-03 Markov E=    -402.4267969     t=    39967.5
Qu      11334 E=     -396.6826757660 steps=  643 RMS= 0.70924E-03 Markov E=    -402.4267969     t=    39969.9
Qu      11335 E=     -386.0653094379 steps=  481 RMS= 0.91014E-03 Markov E=    -402.4267969     t=    39971.5
Qu      11336 E=     -381.2147594125 steps=  806 RMS= 0.96732E-03 Markov E=    -402.4267969     t=    39974.8
Qu      11337 E=     -395.5502242004 steps=  748 RMS= 0.99151E-03 Markov E=    -402.4267969     t=    39977.7
Qu      11338 E=     -390.4407150847 steps=  757 RMS= 0.69886E-03 Markov E=    -402.4267969     t=    39980.8
Qu      11339 E=     -398.5631348180 steps=  436 RMS= 0.78769E-03 Markov E=    -402.4267969     t=    39982.1
Qu      11340 E=     -382.2595094486 steps=  775 RMS= 0.84809E-03 Markov E=    -402.4267969     t=    39985.3
Qu      11341 E=     -400.5155310266 steps=  388 RMS= 0.84429E-03 Markov E=    -402.4267969     t=    39986.5
Qu      11342 E=     -381.4727689809 steps= 1267 RMS= 0.87265E-03 Markov E=    -402.4267969     t=    39992.0
Qu      11343 E=     -405.2927320749 steps=  437 RMS= 0.92715E-03 Markov E=    -402.4267969     t=    39993.3
Qu      11344 E=     -405.2927064057 steps=  371 RMS= 0.84364E-03 Markov E=    -405.2927321     t=    39994.4
Qu      11345 E=     -405.2927273663 steps=  437 RMS= 0.96335E-03 Markov E=    -405.2927064     t=    39995.8
WARNING - Quench   11346  did not converge
Qu      11346 E=  1005841.9103638190 steps=10000 RMS=  2.5518     Markov E=    -405.2927274     t=    40049.6
Qu      11347 E=     -405.2926876248 steps=  315 RMS= 0.99290E-03 Markov E=    -405.2927274     t=    40050.5
Qu      11348 E=     -388.0485404711 steps=  793 RMS= 0.72020E-03 Markov E=    -405.2926876     t=    40053.8
Qu      11349 E=     -381.2825832696 steps=  928 RMS= 0.81937E-03 Markov E=    -405.2926876     t=    40057.8
Qu      11350 E=   148065.8090305112 steps= 3366 RMS= 0.93535E-03 Markov E=    -405.2926876     t=    40075.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      11351 E=     -405.2927326587 steps=  434 RMS= 0.99218E-03 Markov E=    -405.2926876     t=    40076.8
Qu      11352 E=     -388.2033201618 steps=  656 RMS= 0.98710E-03 Markov E=    -405.2927327     t=    40079.2
Qu      11353 E=     -401.9166173264 steps=  476 RMS= 0.97232E-03 Markov E=    -405.2927327     t=    40080.8
Qu      11354 E=     -405.2927338275 steps=  465 RMS= 0.94804E-03 Markov E=    -405.2927327     t=    40082.3
Qu      11355 E=     2083.0009044051 steps= 1220 RMS= 0.92055E-03 Markov E=    -405.2927338     t=    40087.8
Qu      11356 E=     -375.6635219431 steps=  686 RMS= 0.69577E-03 Markov E=    -405.2927338     t=    40090.6
Qu      11357 E=     -405.3216744041 steps=  675 RMS= 0.99487E-03 Markov E=    -405.2927338     t=    40093.2
Qu      11358 E=     -405.2927239265 steps=  558 RMS= 0.76051E-03 Markov E=    -405.3216744     t=    40095.2
Qu      11359 E=     -405.2927143622 steps=  346 RMS= 0.94181E-03 Markov E=    -405.2927239     t=    40096.2
WARNING - Quench   11360  did not converge
Qu      11360 E=   943183.9490912210 steps=10000 RMS=  1.1256     Markov E=    -405.2927144     t=    40152.0
Qu      11361 E=     -405.2927261193 steps=  491 RMS= 0.85083E-03 Markov E=    -405.2927144     t=    40153.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11362  did not converge
Qu      11362 E=   414427.0599602349 steps= 7834 RMS= 0.40468E-01 Markov E=    -405.2927261     t=    40197.0
Qu      11363 E=     -403.6137373654 steps=  538 RMS= 0.93091E-03 Markov E=    -405.2927261     t=    40198.9
Qu      11364 E=     -405.2931752038 steps=  708 RMS= 0.65333E-03 Markov E=    -405.2927261     t=    40201.8
WARNING - Quench   11365  did not converge
Qu      11365 E=   971348.2469271094 steps=10000 RMS=  2.8856     Markov E=    -405.2931752     t=    40256.0
Qu      11366 E=     -394.7452621036 steps=  609 RMS= 0.94578E-03 Markov E=    -405.2931752     t=    40258.3
WARNING - Quench   11367  did not converge
Qu      11367 E=  1048791.3549563640 steps=10000 RMS= 0.23392     Markov E=    -405.2931752     t=    40312.4
Qu      11368 E=     -393.2183959761 steps=  929 RMS= 0.66050E-03 Markov E=    -405.2931752     t=    40316.4
Qu      11369 E=     -405.2927068284 steps=  350 RMS= 0.97920E-03 Markov E=    -405.2931752     t=    40317.4
Qu      11370 E=     -405.2927344835 steps=  671 RMS= 0.98427E-03 Markov E=    -405.2927068     t=    40320.0
Qu      11371 E=     -373.9652442976 steps=  500 RMS= 0.97395E-03 Markov E=    -405.2927345     t=    40321.7
Qu      11372 E=     -404.9365520971 steps=  723 RMS= 0.68409E-03 Markov E=    -405.2927345     t=    40324.5
Qu      11373 E=     -405.2927152255 steps=  477 RMS= 0.93508E-03 Markov E=    -404.9365521     t=    40326.0
Qu      11374 E=     -388.3330287824 steps=  869 RMS= 0.91345E-03 Markov E=    -405.2927152     t=    40329.6
Qu      11375 E=     -405.2944418586 steps=  602 RMS= 0.81554E-03 Markov E=    -405.2927152     t=    40331.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11376  did not converge
Qu      11376 E=   426672.2632256093 steps= 8640 RMS= 0.29066E-02 Markov E=    -405.2944419     t=    40378.5
Qu      11377 E=     -398.4617772758 steps=  440 RMS= 0.44983E-03 Markov E=    -405.2944419     t=    40379.9
Qu      11378 E=     -396.8107938703 steps=  772 RMS= 0.92599E-03 Markov E=    -405.2944419     t=    40383.1
Qu      11379 E=     -399.1745921044 steps=  736 RMS= 0.98772E-03 Markov E=    -405.2944419     t=    40386.0
Qu      11380 E=     -393.7221647254 steps=  815 RMS= 0.87496E-03 Markov E=    -405.2944419     t=    40389.5
Qu      11381 E=     -405.2927316838 steps=  508 RMS= 0.57946E-03 Markov E=    -405.2944419     t=    40391.2
Qu      11382 E=     -397.6257333703 steps=  881 RMS= 0.90960E-03 Markov E=    -405.2927317     t=    40395.0
Qu      11383 E=     -405.2927151316 steps=  373 RMS= 0.96653E-03 Markov E=    -405.2927317     t=    40396.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11384  did not converge
Qu      11384 E=   426672.2632294563 steps= 8504 RMS= 0.42563E-02 Markov E=    -405.2927151     t=    40441.7
Qu      11385 E=     -401.8236500888 steps=  474 RMS= 0.94697E-03 Markov E=    -405.2927151     t=    40443.3
Qu      11386 E=     -403.6137216580 steps=  403 RMS= 0.98863E-03 Markov E=    -405.2927151     t=    40444.5
Qu      11387 E=     -388.8998071146 steps= 1017 RMS= 0.92312E-03 Markov E=    -405.2927151     t=    40448.8
Qu      11388 E=     -405.2927255530 steps=  399 RMS= 0.75493E-03 Markov E=    -405.2927151     t=    40450.0
Qu      11389 E=     -381.8211679209 steps=  678 RMS= 0.92995E-03 Markov E=    -405.2927256     t=    40452.6
Qu      11390 E=     -403.0211986977 steps=  636 RMS= 0.96564E-03 Markov E=    -405.2927256     t=    40455.0
Qu      11391 E=     -405.2927189932 steps=  386 RMS= 0.86665E-03 Markov E=    -405.2927256     t=    40456.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11392  did not converge
Qu      11392 E=  1063715.5174288070 steps= 9234 RMS= 0.31802E-01 Markov E=    -405.2927190     t=    40507.7
Qu      11393 E=     -405.2927395066 steps=  510 RMS= 0.94715E-03 Markov E=    -405.2927190     t=    40509.4
Qu      11394 E=     -398.2089229971 steps=  448 RMS= 0.91826E-03 Markov E=    -405.2927395     t=    40510.8
Qu      11395 E=     -396.8104375867 steps=  541 RMS= 0.95483E-03 Markov E=    -405.2927395     t=    40512.8
Qu      11396 E=     -386.1853883936 steps=  877 RMS= 0.95456E-03 Markov E=    -405.2927395     t=    40516.5
WARNING - Quench   11397  did not converge
Qu      11397 E=   390964.0614434290 steps=10000 RMS= 0.30350     Markov E=    -405.2927395     t=    40572.0
Qu      11398 E=     -405.3241627467 steps=  618 RMS= 0.96931E-03 Markov E=    -405.2927395     t=    40574.4
Qu      11399 E=     -388.2843520317 steps=  672 RMS= 0.89772E-03 Markov E=    -405.3241627     t=    40576.9
Qu      11400 E=     -391.6131037993 steps=  817 RMS= 0.68746E-03 Markov E=    -405.3241627     t=    40580.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      11401 E=     -405.2927311728 steps=  543 RMS= 0.96070E-03 Markov E=    -405.3241627     t=    40582.3
Qu      11402 E=     -391.4693608160 steps=  617 RMS= 0.88167E-03 Markov E=    -405.2927312     t=    40584.6
Qu      11403 E=     -403.6137489127 steps=  385 RMS= 0.74946E-03 Markov E=    -405.2927312     t=    40585.8
Qu      11404 E=     -394.5781253468 steps=  757 RMS= 0.84781E-03 Markov E=    -405.2927312     t=    40588.9
Qu      11405 E=     -396.8104417960 steps=  680 RMS= 0.93989E-03 Markov E=    -405.2927312     t=    40591.6
Qu      11406 E=     -402.5738672328 steps=  532 RMS= 0.82972E-03 Markov E=    -405.2927312     t=    40593.5
Qu      11407 E=     -391.1453360097 steps=  726 RMS= 0.97705E-03 Markov E=    -405.2927312     t=    40596.4
Qu      11408 E=     -401.2952558940 steps=  461 RMS= 0.81418E-03 Markov E=    -405.2927312     t=    40597.9
Qu      11409 E=     -388.8153174967 steps=  535 RMS= 0.75297E-03 Markov E=    -405.2927312     t=    40599.8
Qu      11410 E=     -400.4323548852 steps=  408 RMS= 0.89420E-03 Markov E=    -405.2927312     t=    40601.1
Qu      11411 E=     -393.0176669798 steps= 1039 RMS= 0.98396E-03 Markov E=    -405.2927312     t=    40605.6
Qu      11412 E=     -392.4314337483 steps=  460 RMS= 0.99260E-03 Markov E=    -405.2927312     t=    40607.1
Qu      11413 E=     -397.6469624195 steps=  773 RMS= 0.51655E-03 Markov E=    -405.2927312     t=    40610.3
Qu      11414 E=     -402.2458524055 steps=  794 RMS= 0.84604E-03 Markov E=    -405.2927312     t=    40613.6
Qu      11415 E=     -402.4391637935 steps=  454 RMS= 0.99636E-03 Markov E=    -405.2927312     t=    40615.1
WARNING - Quench   11416  did not converge
Qu      11416 E=   373935.8287315231 steps=10000 RMS= 0.65000E-01 Markov E=    -405.2927312     t=    40668.6
Qu      11417 E=     -405.2927046111 steps=  352 RMS= 0.88595E-03 Markov E=    -405.2927312     t=    40669.6
Qu      11418 E=     -384.6565641913 steps=  632 RMS= 0.88571E-03 Markov E=    -405.2927046     t=    40671.9
Qu      11419 E=     -405.2927338380 steps=  393 RMS= 0.90646E-03 Markov E=    -405.2927046     t=    40673.1
Qu      11420 E=     -405.2927248980 steps=  387 RMS= 0.97188E-03 Markov E=    -405.2927338     t=    40674.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11421  did not converge
Qu      11421 E=     -383.5921450682 steps=  991 RMS= 0.95760E-02 Markov E=    -405.2927249     t=    40678.6
Qu      11422 E=     -405.2927186207 steps=  349 RMS= 0.85713E-03 Markov E=    -405.2927249     t=    40679.6
Qu      11423 E=     -390.0073973940 steps=  894 RMS= 0.68914E-03 Markov E=    -405.2927186     t=    40683.3
WARNING - Quench   11424  did not converge
Qu      11424 E=  1011018.8993291830 steps=10000 RMS= 0.10059     Markov E=    -405.2927186     t=    40737.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11425  did not converge
Qu      11425 E=     -383.1315105936 steps=  996 RMS= 0.21098E-01 Markov E=    -405.2927186     t=    40742.2
Qu      11426 E=     -393.9010127469 steps=  478 RMS= 0.94906E-03 Markov E=    -405.2927186     t=    40743.8
Qu      11427 E=     -391.6131180969 steps=  737 RMS= 0.55186E-03 Markov E=    -405.2927186     t=    40746.7
Qu      11428 E=     2096.4325630575 steps=  471 RMS= 0.86670E-03 Markov E=    -405.2927186     t=    40748.3
Qu      11429 E=     -386.8443033269 steps=  929 RMS= 0.54402E-03 Markov E=    -405.2927186     t=    40752.2
Qu      11430 E=     -405.2926742869 steps=  309 RMS= 0.99333E-03 Markov E=    -405.2927186     t=    40753.0
Qu      11431 E=     -405.2927328432 steps=  592 RMS= 0.89534E-03 Markov E=    -405.2926743     t=    40755.3
Qu      11432 E=     -397.9993649393 steps=  411 RMS= 0.82447E-03 Markov E=    -405.2927328     t=    40756.5
Qu      11433 E=     -389.2430148404 steps=  595 RMS= 0.99429E-03 Markov E=    -405.2927328     t=    40758.6
Qu      11434 E=     -394.6557721342 steps=  446 RMS= 0.93364E-03 Markov E=    -405.2927328     t=    40760.0
Qu      11435 E=     -390.6041975093 steps=  838 RMS= 0.84221E-03 Markov E=    -405.2927328     t=    40763.5
Qu      11436 E=     -395.1302362243 steps=  675 RMS= 0.95948E-03 Markov E=    -405.2927328     t=    40766.1
Qu      11437 E=     -399.8678165021 steps=  502 RMS= 0.97657E-03 Markov E=    -405.2927328     t=    40767.9
Qu      11438 E=     -396.8119285082 steps=  509 RMS= 0.86397E-03 Markov E=    -405.2927328     t=    40769.6
Qu      11439 E=     -400.1176628346 steps=  805 RMS= 0.71970E-03 Markov E=    -405.2927328     t=    40772.9
Qu      11440 E=     -395.1272185818 steps=  804 RMS= 0.83341E-03 Markov E=    -405.2927328     t=    40776.2
Qu      11441 E=     -405.2927325090 steps=  454 RMS= 0.95776E-03 Markov E=    -405.2927328     t=    40777.7
Qu      11442 E=     -393.1336160768 steps=  620 RMS= 0.84964E-03 Markov E=    -405.2927325     t=    40780.0
Qu      11443 E=     -405.2927109107 steps=  413 RMS= 0.77257E-03 Markov E=    -405.2927325     t=    40781.2
Qu      11444 E=     -396.6574231100 steps=  577 RMS= 0.73234E-03 Markov E=    -405.2927109     t=    40783.3
Qu      11445 E=     -385.9137704751 steps=  733 RMS= 0.97138E-03 Markov E=    -405.2927109     t=    40786.2
Qu      11446 E=     -402.5607429274 steps=  503 RMS= 0.98326E-03 Markov E=    -405.2927109     t=    40787.9
Qu      11447 E=     -394.5162930214 steps=  651 RMS= 0.78869E-03 Markov E=    -405.2927109     t=    40790.5
Qu      11448 E=     -400.4323414290 steps=  361 RMS= 0.84704E-03 Markov E=    -405.2927109     t=    40791.5
Qu      11449 E=     -398.3821017563 steps=  764 RMS= 0.75841E-03 Markov E=    -405.2927109     t=    40794.6
Qu      11450 E=     -397.4563155944 steps=  645 RMS= 0.80021E-03 Markov E=    -405.2927109     t=    40797.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      11451 E=     -402.2458556310 steps=  402 RMS= 0.62282E-03 Markov E=    -405.2927109     t=    40798.3
Qu      11452 E=     -398.5132968057 steps=  669 RMS= 0.60917E-03 Markov E=    -405.2927109     t=    40800.9
Qu      11453 E=     -392.9134710696 steps=  700 RMS= 0.96456E-03 Markov E=    -405.2927109     t=    40803.7
Qu      11454 E=     -402.2458566438 steps=  663 RMS= 0.76329E-03 Markov E=    -405.2927109     t=    40806.3
Qu      11455 E=     -405.2927182798 steps=  385 RMS= 0.86083E-03 Markov E=    -405.2927109     t=    40807.5
Qu      11456 E=     -405.2927341560 steps=  588 RMS= 0.93517E-03 Markov E=    -405.2927183     t=    40809.6
Qu      11457 E=     -405.2927210153 steps=  398 RMS= 0.91180E-03 Markov E=    -405.2927342     t=    40810.8
Qu      11458 E=     -386.1020943683 steps=  793 RMS= 0.90255E-03 Markov E=    -405.2927210     t=    40814.2
Qu      11459 E=     -405.2927318698 steps=  555 RMS= 0.82183E-03 Markov E=    -405.2927210     t=    40816.2
Qu      11460 E=     -384.8478604343 steps=  975 RMS= 0.86659E-03 Markov E=    -405.2927319     t=    40820.2
Qu      11461 E=     -398.4617652028 steps=  551 RMS= 0.91638E-03 Markov E=    -405.2927319     t=    40822.2
Qu      11462 E=     -393.0758802553 steps=  500 RMS= 0.89110E-03 Markov E=    -405.2927319     t=    40823.9
Qu      11463 E=     -405.2927295126 steps=  406 RMS= 0.87034E-03 Markov E=    -405.2927319     t=    40825.1
Qu      11464 E=     -405.2927306856 steps=  360 RMS= 0.84955E-03 Markov E=    -405.2927295     t=    40826.2
Qu      11465 E=     2512.2026419107 steps=  423 RMS= 0.79410E-03 Markov E=    -405.2927307     t=    40827.5
Qu      11466 E=     -393.4354477648 steps=  788 RMS= 0.98390E-03 Markov E=    -405.2927307     t=    40830.7
Qu      11467 E=     -405.3212696507 steps=  615 RMS= 0.89289E-03 Markov E=    -405.2927307     t=    40833.0
Qu      11468 E=     -398.5426646207 steps=  861 RMS= 0.93733E-03 Markov E=    -405.3212697     t=    40836.5
Qu      11469 E=     -405.2927250781 steps=  415 RMS= 0.85661E-03 Markov E=    -405.3212697     t=    40837.8
Qu      11470 E=     -398.0620105251 steps=  644 RMS= 0.95456E-03 Markov E=    -405.2927251     t=    40840.3
Qu      11471 E=     -403.4205936370 steps=  508 RMS= 0.85988E-03 Markov E=    -405.2927251     t=    40842.0
Qu      11472 E=     -396.8104147327 steps=  760 RMS= 0.94332E-03 Markov E=    -405.2927251     t=    40845.2
Qu      11473 E=     -405.2927166603 steps=  555 RMS= 0.99055E-03 Markov E=    -405.2927251     t=    40847.1
Qu      11474 E=     -387.9970068130 steps=  801 RMS= 0.98564E-03 Markov E=    -405.2927167     t=    40850.3
Qu      11475 E=     -405.2931000971 steps=  528 RMS= 0.93946E-03 Markov E=    -405.2927167     t=    40852.2
Qu      11476 E=     -402.5739029881 steps=  762 RMS= 0.62393E-03 Markov E=    -405.2931001     t=    40855.3
Qu      11477 E=     -405.3121472987 steps=  760 RMS= 0.93962E-03 Markov E=    -402.5739030     t=    40858.4
Qu      11478 E=     -394.5774472981 steps=  663 RMS= 0.94441E-03 Markov E=    -405.3121473     t=    40861.1
Qu      11479 E=     -405.2927120530 steps=  693 RMS= 0.85443E-03 Markov E=    -405.3121473     t=    40863.8
Qu      11480 E=     -391.0246330296 steps=  734 RMS= 0.87678E-03 Markov E=    -405.2927121     t=    40866.8
Qu      11481 E=     -405.2927375382 steps=  554 RMS= 0.84135E-03 Markov E=    -405.2927121     t=    40868.8
Qu      11482 E=     -405.2927367216 steps=  744 RMS= 0.60280E-03 Markov E=    -405.2927375     t=    40871.9
Qu      11483 E=     -405.2934333613 steps=  417 RMS= 0.94773E-03 Markov E=    -405.2927367     t=    40873.2
Qu      11484 E=     -405.2934222572 steps=  730 RMS= 0.98692E-03 Markov E=    -405.2934334     t=    40876.1
Qu      11485 E=     -397.9904004983 steps=  938 RMS= 0.89760E-03 Markov E=    -405.2934223     t=    40880.2
Qu      11486 E=     -399.3800833563 steps=  615 RMS= 0.94478E-03 Markov E=    -405.2934223     t=    40882.5
Qu      11487 E=     -395.6745247902 steps=  415 RMS= 0.98675E-03 Markov E=    -405.2934223     t=    40883.7
Qu      11488 E=     -402.2458507524 steps=  502 RMS= 0.85734E-03 Markov E=    -405.2934223     t=    40885.4
Qu      11489 E=     -403.6137439072 steps=  516 RMS= 0.93142E-03 Markov E=    -402.2458508     t=    40887.2
Qu      11490 E=     -399.6760987400 steps=  686 RMS= 0.97489E-03 Markov E=    -403.6137439     t=    40889.9
Qu      11491 E=     -394.7484974824 steps=  534 RMS= 0.87635E-03 Markov E=    -403.6137439     t=    40891.7
Qu      11492 E=     -396.8089198046 steps=  684 RMS= 0.81988E-03 Markov E=    -403.6137439     t=    40894.4
Qu      11493 E=     -387.6062734208 steps=  465 RMS= 0.90795E-03 Markov E=    -403.6137439     t=    40895.9
Qu      11494 E=     -384.4095375531 steps=  874 RMS= 0.75576E-03 Markov E=    -403.6137439     t=    40899.5
Qu      11495 E=     -405.2927290994 steps=  757 RMS= 0.81901E-03 Markov E=    -403.6137439     t=    40902.6
Qu      11496 E=     -405.2927272885 steps=  516 RMS= 0.77148E-03 Markov E=    -405.2927291     t=    40904.4
Qu      11497 E=     -400.0675769243 steps=  917 RMS= 0.92575E-03 Markov E=    -405.2927273     t=    40908.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11498  did not converge
Qu      11498 E=  1045300.3054904300 steps= 6296 RMS= 0.51702E-01 Markov E=    -405.2927273     t=    40942.6
Qu      11499 E=     -405.2924809701 steps=  441 RMS= 0.76356E-03 Markov E=    -405.2927273     t=    40944.0
Qu      11500 E=     2924.4207587968 steps=  391 RMS= 0.86270E-03 Markov E=    -405.2924810     t=    40945.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      11501 E=     -404.3838301235 steps=  390 RMS= 0.99611E-03 Markov E=    -405.2924810     t=    40946.4
Qu      11502 E=     -390.7982798464 steps=  619 RMS= 0.73366E-03 Markov E=    -404.3838301     t=    40948.7
Qu      11503 E=     -390.7981322353 steps=  697 RMS= 0.96241E-03 Markov E=    -404.3838301     t=    40951.4
Qu      11504 E=     -394.9082853840 steps=  551 RMS= 0.89028E-03 Markov E=    -404.3838301     t=    40953.4
Qu      11505 E=     -401.1464577318 steps=  583 RMS= 0.89727E-03 Markov E=    -404.3838301     t=    40955.5
Qu      11506 E=     -392.4826743656 steps=  514 RMS= 0.90181E-03 Markov E=    -404.3838301     t=    40957.3
Qu      11507 E=     -401.3609205649 steps=  416 RMS= 0.95135E-03 Markov E=    -404.3838301     t=    40958.6
Qu      11508 E=     -397.3596596717 steps=  418 RMS= 0.90311E-03 Markov E=    -404.3838301     t=    40959.8
Qu      11509 E=     -393.8982659013 steps=  707 RMS= 0.92298E-03 Markov E=    -404.3838301     t=    40962.7
Qu      11510 E=     -401.5484125348 steps=  566 RMS= 0.94107E-03 Markov E=    -404.3838301     t=    40964.8
Qu      11511 E=     2097.9708804374 steps=  616 RMS= 0.73647E-03 Markov E=    -404.3838301     t=    40967.2
Qu      11512 E=     -387.1723724198 steps=  673 RMS= 0.80729E-03 Markov E=    -404.3838301     t=    40969.7
Qu      11513 E=     -404.3838444225 steps=  370 RMS= 0.98286E-03 Markov E=    -404.3838301     t=    40970.8
Qu      11514 E=     -403.5674404287 steps=  745 RMS= 0.97454E-03 Markov E=    -404.3838444     t=    40973.8
Qu      11515 E=     -396.0772568300 steps=  479 RMS= 0.97469E-03 Markov E=    -404.3838444     t=    40975.3
Qu      11516 E=     -394.9082825937 steps=  490 RMS= 0.90167E-03 Markov E=    -404.3838444     t=    40977.0
Qu      11517 E=     -397.8412580609 steps=  499 RMS= 0.76079E-03 Markov E=    -404.3838444     t=    40978.6
Qu      11518 E=     -399.3906272779 steps=  721 RMS= 0.98332E-03 Markov E=    -404.3838444     t=    40981.5
Qu      11519 E=     -380.5433248076 steps= 1195 RMS= 0.78384E-03 Markov E=    -404.3838444     t=    40986.9
Qu      11520 E=     -390.8000818786 steps=  650 RMS= 0.76555E-03 Markov E=    -404.3838444     t=    40989.3
Qu      11521 E=     -402.1398166924 steps=  328 RMS= 0.95255E-03 Markov E=    -404.3838444     t=    40990.2
Qu      11522 E=     3320.5700812421 steps= 1350 RMS= 0.99737E-03 Markov E=    -404.3838444     t=    40996.2
Qu      11523 E=     -399.4553063692 steps=  478 RMS= 0.88527E-03 Markov E=    -404.3838444     t=    40997.8
Qu      11524 E=     -401.3608903205 steps=  762 RMS= 0.90579E-03 Markov E=    -404.3838444     t=    41000.9
Qu      11525 E=     -391.0874358601 steps=  762 RMS= 0.97953E-03 Markov E=    -404.3838444     t=    41004.0
Qu      11526 E=     -402.1398365230 steps=  450 RMS= 0.87330E-03 Markov E=    -404.3838444     t=    41005.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11527  did not converge
Qu      11527 E=   426677.8416474154 steps= 9535 RMS= 0.41193E-02 Markov E=    -404.3838444     t=    41058.3
Qu      11528 E=     -391.4970813046 steps=  717 RMS= 0.89451E-03 Markov E=    -404.3838444     t=    41061.1
Qu      11529 E=     -402.7177122439 steps=  443 RMS= 0.83734E-03 Markov E=    -404.3838444     t=    41062.5
Qu      11530 E=     -406.7790800986 steps=  452 RMS= 0.97381E-03 Markov E=    -402.7177122     t=    41064.0
WARNING - Quench   11531  did not converge
Qu      11531 E=  1011021.8022042120 steps=10000 RMS= 0.93483     Markov E=    -406.7790801     t=    41118.9
Qu      11532 E=     -398.4135024681 steps=  878 RMS= 0.97143E-03 Markov E=    -406.7790801     t=    41122.6
Qu      11533 E=     -404.2625583375 steps=  443 RMS= 0.85547E-03 Markov E=    -406.7790801     t=    41124.1
Qu      11534 E=     -404.4445716100 steps=  945 RMS= 0.68007E-03 Markov E=    -406.7790801     t=    41128.2
Qu      11535 E=     -402.7177331038 steps=  455 RMS= 0.60973E-03 Markov E=    -406.7790801     t=    41129.7
Qu      11536 E=     -404.4427694896 steps=  661 RMS= 0.91890E-03 Markov E=    -406.7790801     t=    41132.3
Qu      11537 E=     -406.7790924552 steps=  404 RMS= 0.85471E-03 Markov E=    -406.7790801     t=    41133.5
Qu      11538 E=     -398.7369013891 steps=  806 RMS= 0.86644E-03 Markov E=    -406.7790925     t=    41136.9
Qu      11539 E=     -400.2716622460 steps=  409 RMS= 0.91383E-03 Markov E=    -406.7790925     t=    41138.1
Qu      11540 E=     -398.5185828328 steps=  411 RMS= 0.94156E-03 Markov E=    -406.7790925     t=    41139.3
Qu      11541 E=     -402.7176672892 steps=  385 RMS= 0.86798E-03 Markov E=    -406.7790925     t=    41140.5
Qu      11542 E=     -406.7790532983 steps=  358 RMS= 0.96048E-03 Markov E=    -406.7790925     t=    41141.5
Qu      11543 E=     -397.3674106381 steps=  488 RMS= 0.90893E-03 Markov E=    -406.7790533     t=    41143.1
Qu      11544 E=     -400.9781275573 steps=  751 RMS= 0.70640E-03 Markov E=    -406.7790533     t=    41146.1
Qu      11545 E=     -401.7870346367 steps=  702 RMS= 0.86174E-03 Markov E=    -406.7790533     t=    41149.0
Qu      11546 E=     -396.3502982575 steps=  917 RMS= 0.79762E-03 Markov E=    -406.7790533     t=    41153.0
Qu      11547 E=     -396.5818052320 steps=  661 RMS= 0.97583E-03 Markov E=    -406.7790533     t=    41155.6
Qu      11548 E=     -401.9414134720 steps=  494 RMS= 0.96310E-03 Markov E=    -406.7790533     t=    41157.2
Qu      11549 E=     -399.1584757126 steps=  479 RMS= 0.85991E-03 Markov E=    -406.7790533     t=    41158.8
Qu      11550 E=     -404.4427854538 steps=  430 RMS= 0.99195E-03 Markov E=    -406.7790533     t=    41160.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
WARNING - Quench   11551  did not converge
Qu      11551 E=  1045299.8896601470 steps=10000 RMS= 0.42929     Markov E=    -406.7790533     t=    41214.2
Qu      11552 E=     -404.4427848191 steps=  357 RMS= 0.85437E-03 Markov E=    -406.7790533     t=    41215.2
Qu      11553 E=     -404.4270661845 steps=  790 RMS= 0.97361E-03 Markov E=    -406.7790533     t=    41218.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11554  did not converge
Qu      11554 E=   407366.5089986998 steps= 7417 RMS= 0.58670E-02 Markov E=    -406.7790533     t=    41259.7
Qu      11555 E=     -404.4427977331 steps=  611 RMS= 0.79555E-03 Markov E=    -406.7790533     t=    41262.1
Qu      11556 E=     -401.0814697212 steps=  949 RMS= 0.96015E-03 Markov E=    -404.4427977     t=    41266.2
Qu      11557 E=     -406.7790898076 steps=  447 RMS= 0.74026E-03 Markov E=    -404.4427977     t=    41267.6
Qu      11558 E=     -404.4728711161 steps=  706 RMS= 0.96455E-03 Markov E=    -406.7790898     t=    41270.5
Qu      11559 E=     -404.4427409351 steps=  705 RMS= 0.99363E-03 Markov E=    -406.7790898     t=    41273.3
Qu      11560 E=     -406.7790951411 steps=  383 RMS= 0.99395E-03 Markov E=    -406.7790898     t=    41274.4
Qu      11561 E=     -400.5374698236 steps=  842 RMS= 0.77630E-03 Markov E=    -406.7790951     t=    41278.0
Qu      11562 E=     -404.4493613755 steps=  789 RMS= 0.86956E-03 Markov E=    -406.7790951     t=    41281.2
Qu      11563 E=     -404.4427902205 steps=  593 RMS= 0.97759E-03 Markov E=    -406.7790951     t=    41283.5
Qu      11564 E=     -398.9150161782 steps=  479 RMS= 0.73945E-03 Markov E=    -406.7790951     t=    41285.1
Qu      11565 E=     -382.1944734188 steps=  578 RMS= 0.92772E-03 Markov E=    -406.7790951     t=    41287.2
Qu      11566 E=     -389.9996409891 steps=  336 RMS= 0.98619E-03 Markov E=    -406.7790951     t=    41288.1
Qu      11567 E=     -393.0445044403 steps=  634 RMS= 0.94167E-03 Markov E=    -406.7790951     t=    41290.6
Qu      11568 E=     -404.4427844502 steps=  606 RMS= 0.87318E-03 Markov E=    -406.7790951     t=    41292.9
Qu      11569 E=     -404.4427660206 steps=  724 RMS= 0.98565E-03 Markov E=    -406.7790951     t=    41295.8
Qu      11570 E=     -389.7211996705 steps=  657 RMS= 0.99739E-03 Markov E=    -406.7790951     t=    41298.3
Qu      11571 E=     -404.4427840764 steps=  401 RMS= 0.99990E-03 Markov E=    -406.7790951     t=    41299.5
Qu      11572 E=     -404.4493309874 steps=  775 RMS= 0.98252E-03 Markov E=    -404.4427841     t=    41302.7
Qu      11573 E=     -407.5137134367 steps=  590 RMS= 0.99025E-03 Markov E=    -404.4493310     t=    41304.9
Qu      11574 E=     -398.5982093045 steps=  677 RMS= 0.95086E-03 Markov E=    -407.5137134     t=    41307.5
Qu      11575 E=     -401.5691218915 steps=  516 RMS= 0.95131E-03 Markov E=    -407.5137134     t=    41309.3
Qu      11576 E=     -395.1700961870 steps=  426 RMS= 0.99389E-03 Markov E=    -407.5137134     t=    41310.6
Qu      11577 E=     -388.5501542381 steps=  746 RMS= 0.93993E-03 Markov E=    -407.5137134     t=    41313.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11578  did not converge
Qu      11578 E=   426670.2539829685 steps= 9136 RMS= 0.28359E-02 Markov E=    -407.5137134     t=    41363.3
Qu      11579 E=     -404.7276739961 steps=  601 RMS= 0.99067E-03 Markov E=    -407.5137134     t=    41365.6
Qu      11580 E=     -404.7276851731 steps=  536 RMS= 0.90820E-03 Markov E=    -407.5137134     t=    41367.5
Qu      11581 E=     -396.1197667348 steps=  489 RMS= 0.81147E-03 Markov E=    -407.5137134     t=    41369.1
Qu      11582 E=     -399.8700585870 steps=  428 RMS= 0.85830E-03 Markov E=    -407.5137134     t=    41370.4
Qu      11583 E=     -392.8435946195 steps=  546 RMS= 0.96395E-03 Markov E=    -407.5137134     t=    41372.3
Qu      11584 E=     -401.6167549231 steps=  848 RMS= 0.59079E-03 Markov E=    -407.5137134     t=    41375.9
Qu      11585 E=     -392.1976090920 steps=  601 RMS= 0.99633E-03 Markov E=    -407.5137134     t=    41378.2
Qu      11586 E=     3328.4260461179 steps=  871 RMS= 0.76962E-03 Markov E=    -407.5137134     t=    41381.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11587  did not converge
Qu      11587 E=      191.4074494412 steps=  191 RMS=  8017.1     Markov E=    -407.5137134     t=    41384.2
ASN   7 in SEG  1 has failed the amide bond check with angle****** IICD=    65
 AMIDE BOND CHECK FAILED - discarding structure
Qu      11588 E=     -399.1418921090 steps=  380 RMS= 0.94871E-03 Markov E=    -407.5137134     t=    41385.3
Qu      11589 E=     2089.4211549682 steps=  539 RMS= 0.85562E-03 Markov E=    -407.5137134     t=    41387.1
Qu      11590 E=     -403.1396678713 steps=  641 RMS= 0.80806E-03 Markov E=    -407.5137134     t=    41389.5
Qu      11591 E=     2986.3285480403 steps=  699 RMS= 0.78332E-03 Markov E=    -407.5137134     t=    41392.2
Qu      11592 E=     -404.7276750792 steps=  515 RMS= 0.91917E-03 Markov E=    -407.5137134     t=    41394.0
Qu      11593 E=     -401.3246300007 steps=  448 RMS= 0.90844E-03 Markov E=    -407.5137134     t=    41395.4
Qu      11594 E=     -396.3609325404 steps=  397 RMS= 0.88861E-03 Markov E=    -407.5137134     t=    41396.6
Qu      11595 E=     -404.7276514413 steps=  425 RMS= 0.95445E-03 Markov E=    -407.5137134     t=    41397.9
Qu      11596 E=     3285.5258190669 steps=  812 RMS= 0.87797E-03 Markov E=    -407.5137134     t=    41401.2
Qu      11597 E=     -399.1419306292 steps=  780 RMS= 0.75800E-03 Markov E=    -407.5137134     t=    41404.4
WARNING - Quench   11598  did not converge
Qu      11598 E=   969212.3923580423 steps=10000 RMS= 0.14690     Markov E=    -407.5137134     t=    41457.7
Qu      11599 E=     -401.2737740457 steps=  619 RMS= 0.63687E-03 Markov E=    -407.5137134     t=    41460.0
Qu      11600 E=     -396.8015496941 steps=  721 RMS= 0.83947E-03 Markov E=    -407.5137134     t=    41462.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      11601 E=     -403.4883093589 steps=  375 RMS= 0.97124E-03 Markov E=    -407.5137134     t=    41464.1
Qu      11602 E=   426670.2539870270 steps= 8080 RMS= 0.66835E-03 Markov E=    -407.5137134     t=    41507.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11603  did not converge
Qu      11603 E=   912826.5297651455 steps= 6407 RMS= 0.32771E-01 Markov E=    -407.5137134     t=    41542.3
Qu      11604 E=     -402.1129841410 steps=  703 RMS= 0.89984E-03 Markov E=    -407.5137134     t=    41545.0
Qu      11605 E=     -401.8620271517 steps=  591 RMS= 0.74949E-03 Markov E=    -407.5137134     t=    41547.2
Qu      11606 E=     -404.7278119554 steps=  562 RMS= 0.97281E-03 Markov E=    -407.5137134     t=    41549.3
Qu      11607 E=     -407.5137342959 steps=  536 RMS= 0.89141E-03 Markov E=    -407.5137134     t=    41551.2
Qu      11608 E=     -407.5137321436 steps=  367 RMS= 0.70866E-03 Markov E=    -407.5137343     t=    41552.2
Qu      11609 E=     -399.1419885192 steps=  673 RMS= 0.73296E-03 Markov E=    -407.5137321     t=    41554.9
Qu      11610 E=     -404.7276759836 steps=  481 RMS= 0.91450E-03 Markov E=    -407.5137321     t=    41556.5
Qu      11611 E=     -392.4269235847 steps=  515 RMS= 0.81699E-03 Markov E=    -407.5137321     t=    41558.2
Qu      11612 E=     -397.4912896951 steps=  475 RMS= 0.85441E-03 Markov E=    -407.5137321     t=    41559.8
Qu      11613 E=     -403.0780316255 steps=  750 RMS= 0.67298E-03 Markov E=    -407.5137321     t=    41562.9
Qu      11614 E=     -398.5967516322 steps=  610 RMS= 0.98586E-03 Markov E=    -407.5137321     t=    41565.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11615  did not converge
Qu      11615 E=   401932.2582287556 steps= 6791 RMS= 0.30536E-02 Markov E=    -407.5137321     t=    41602.0
Qu      11616 E=     -404.7276458126 steps=  445 RMS= 0.91173E-03 Markov E=    -407.5137321     t=    41603.4
Qu      11617 E=     -381.6753276179 steps=  705 RMS= 0.82735E-03 Markov E=    -407.5137321     t=    41606.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11618  did not converge
Qu      11618 E=   405166.9917992770 steps= 6798 RMS= 0.89468E-02 Markov E=    -407.5137321     t=    41643.6
Qu      11619 E=     -389.4471164134 steps=  759 RMS= 0.64921E-03 Markov E=    -407.5137321     t=    41646.6
Qu      11620 E=     -403.4249749674 steps=  682 RMS= 0.79820E-03 Markov E=    -407.5137321     t=    41649.2
Qu      11621 E=     -403.4250121697 steps=  845 RMS= 0.95712E-03 Markov E=    -407.5137321     t=    41652.8
WARNING - Quench   11622  did not converge
Qu      11622 E=  1063709.3149581040 steps=10000 RMS=  2.4256     Markov E=    -407.5137321     t=    41708.4
Qu      11623 E=     -401.6167374604 steps=  430 RMS= 0.92080E-03 Markov E=    -407.5137321     t=    41709.7
Qu      11624 E=     -399.1419020418 steps=  724 RMS= 0.99825E-03 Markov E=    -407.5137321     t=    41712.6
Qu      11625 E=     -399.1419833382 steps=  699 RMS= 0.69107E-03 Markov E=    -407.5137321     t=    41715.4
Qu      11626 E=     -399.1419837874 steps=  545 RMS= 0.64111E-03 Markov E=    -407.5137321     t=    41717.4
Qu      11627 E=     -395.5883953977 steps=  510 RMS= 0.92573E-03 Markov E=    -407.5137321     t=    41719.2
Qu      11628 E=     -403.4254401439 steps=  715 RMS= 0.89376E-03 Markov E=    -407.5137321     t=    41722.0
Qu      11629 E=     -407.1519230686 steps=  702 RMS= 0.67673E-03 Markov E=    -407.5137321     t=    41724.8
Qu      11630 E=     -407.1519073023 steps=  521 RMS= 0.94346E-03 Markov E=    -407.1519231     t=    41726.7
Qu      11631 E=     -407.1519102720 steps=  707 RMS= 0.97440E-03 Markov E=    -407.1519073     t=    41729.6
Qu      11632 E=     -401.3982808487 steps=  766 RMS= 0.79378E-03 Markov E=    -407.1519103     t=    41732.7
Qu      11633 E=     -407.1519323050 steps=  494 RMS= 0.65883E-03 Markov E=    -407.1519103     t=    41734.3
Qu      11634 E=     -386.7367305771 steps=  501 RMS= 0.93752E-03 Markov E=    -407.1519323     t=    41736.0
Qu      11635 E=     -404.5031780981 steps=  776 RMS= 0.96843E-03 Markov E=    -407.1519323     t=    41739.2
Qu      11636 E=     -392.3876770762 steps=  691 RMS= 0.80137E-03 Markov E=    -407.1519323     t=    41741.9
Qu      11637 E=     -386.8406539396 steps=  651 RMS= 0.82670E-03 Markov E=    -407.1519323     t=    41744.4
Qu      11638 E=     -407.1519202732 steps=  662 RMS= 0.97484E-03 Markov E=    -407.1519323     t=    41747.1
Qu      11639 E=     -407.1518937995 steps=  322 RMS= 0.99668E-03 Markov E=    -407.1519203     t=    41748.0
Qu      11640 E=     -400.1564798630 steps=  582 RMS= 0.94267E-03 Markov E=    -407.1518938     t=    41750.1
Qu      11641 E=     -386.6925193008 steps=  724 RMS= 0.59263E-03 Markov E=    -407.1518938     t=    41753.1
Qu      11642 E=     -400.0062154971 steps=  560 RMS= 0.92887E-03 Markov E=    -407.1518938     t=    41755.2
Qu      11643 E=     -387.4308538383 steps=  885 RMS= 0.93889E-03 Markov E=    -407.1518938     t=    41758.9
Qu      11644 E=     -405.7412487880 steps=  710 RMS= 0.71017E-03 Markov E=    -407.1518938     t=    41761.8
Qu      11645 E=     -397.1501046733 steps=  846 RMS= 0.75756E-03 Markov E=    -407.1518938     t=    41765.3
Qu      11646 E=     -392.0357165524 steps=  972 RMS= 0.55488E-03 Markov E=    -407.1518938     t=    41769.5
Qu      11647 E=     -397.3964431308 steps=  780 RMS= 0.84410E-03 Markov E=    -407.1518938     t=    41772.7
Qu      11648 E=     -398.9362556032 steps= 1042 RMS= 0.97608E-03 Markov E=    -407.1518938     t=    41777.4
Qu      11649 E=     -386.6529117096 steps= 1008 RMS= 0.79970E-03 Markov E=    -407.1518938     t=    41781.8
Qu      11650 E=     -407.3690997254 steps=  352 RMS= 0.93806E-03 Markov E=    -407.1518938     t=    41782.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      11651 E=     -407.3691407257 steps=  447 RMS= 0.99055E-03 Markov E=    -407.3690997     t=    41784.3
Qu      11652 E=     -396.8597224158 steps=  677 RMS= 0.82758E-03 Markov E=    -407.3691407     t=    41786.9
Qu      11653 E=     -407.3691649027 steps=  604 RMS= 0.97667E-03 Markov E=    -407.3691407     t=    41789.2
Qu      11654 E=     -382.1721831762 steps=  448 RMS= 0.83383E-03 Markov E=    -407.3691649     t=    41790.6
Qu      11655 E=     -407.2586384044 steps=  434 RMS= 0.90266E-03 Markov E=    -407.3691649     t=    41791.9
Qu      11656 E=     -400.4916074429 steps=  436 RMS= 0.60365E-03 Markov E=    -407.2586384     t=    41793.3
Qu      11657 E=     -402.2889473813 steps=  492 RMS= 0.81599E-03 Markov E=    -407.2586384     t=    41795.0
Qu      11658 E=     -405.3442503064 steps=  433 RMS= 0.89398E-03 Markov E=    -407.2586384     t=    41796.4
Qu      11659 E=     -401.4183234773 steps=  774 RMS= 0.65323E-03 Markov E=    -405.3442503     t=    41799.5
Qu      11660 E=     -395.0129840572 steps=  699 RMS= 0.62280E-03 Markov E=    -401.4183235     t=    41802.2
Qu      11661 E=     -385.8964894410 steps=  647 RMS= 0.97159E-03 Markov E=    -401.4183235     t=    41804.6
Qu      11662 E=     -396.3723798628 steps=  353 RMS= 0.90094E-03 Markov E=    -401.4183235     t=    41805.7
Qu      11663 E=     -393.1044785768 steps=  814 RMS= 0.87196E-03 Markov E=    -401.4183235     t=    41809.0
Qu      11664 E=     -385.8939883930 steps=  715 RMS= 0.97255E-03 Markov E=    -401.4183235     t=    41811.8
WARNING - Quench   11665  did not converge
Qu      11665 E=  1045299.4968144490 steps=10000 RMS= 0.59458     Markov E=    -401.4183235     t=    41866.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11666  did not converge
Qu      11666 E=  1063709.5367672830 steps= 9544 RMS= 0.25714E-01 Markov E=    -401.4183235     t=    41920.1
Qu      11667 E=     -407.3059882780 steps=  642 RMS= 0.82225E-03 Markov E=    -401.4183235     t=    41922.6
Qu      11668 E=     -406.9818038384 steps=  371 RMS= 0.81284E-03 Markov E=    -407.3059883     t=    41923.7
Qu      11669 E=     -398.3757943764 steps=  833 RMS= 0.95782E-03 Markov E=    -407.3059883     t=    41927.1
Qu      11670 E=     -386.4377531135 steps= 1137 RMS= 0.95485E-03 Markov E=    -407.3059883     t=    41932.3
Qu      11671 E=     -391.5447707411 steps=  848 RMS= 0.93966E-03 Markov E=    -407.3059883     t=    41935.8
Qu      11672 E=     -401.7624807562 steps=  479 RMS= 0.82545E-03 Markov E=    -407.3059883     t=    41937.4
Qu      11673 E=     -406.9818735719 steps=  746 RMS= 0.82713E-03 Markov E=    -407.3059883     t=    41940.4
Qu      11674 E=     -406.9818715709 steps=  553 RMS= 0.87483E-03 Markov E=    -406.9818736     t=    41942.4
Qu      11675 E=     -400.3445016340 steps=  597 RMS= 0.95480E-03 Markov E=    -406.9818716     t=    41944.6
Qu      11676 E=     -397.6451147128 steps=  634 RMS= 0.96348E-03 Markov E=    -406.9818716     t=    41946.9
Qu      11677 E=     -401.2361740285 steps=  650 RMS= 0.81636E-03 Markov E=    -406.9818716     t=    41949.4
Qu      11678 E=     -406.9818715194 steps=  521 RMS= 0.97058E-03 Markov E=    -406.9818716     t=    41951.3
Qu      11679 E=     -406.9818708584 steps=  522 RMS= 0.96310E-03 Markov E=    -406.9818715     t=    41953.1
Qu      11680 E=     -406.9818225093 steps=  468 RMS= 0.81849E-03 Markov E=    -406.9818709     t=    41954.6
Qu      11681 E=     -396.6903234668 steps=  476 RMS= 0.99298E-03 Markov E=    -406.9818225     t=    41956.2
Qu      11682 E=     -406.9818582026 steps=  454 RMS= 0.78656E-03 Markov E=    -406.9818225     t=    41957.7
Qu      11683 E=     -406.9818316965 steps=  383 RMS= 0.99598E-03 Markov E=    -406.9818582     t=    41958.8
Qu      11684 E=     -388.7519383221 steps=  733 RMS= 0.85866E-03 Markov E=    -406.9818317     t=    41961.8
Qu      11685 E=     -396.2410098815 steps=  784 RMS= 0.89358E-03 Markov E=    -406.9818317     t=    41965.0
Qu      11686 E=     -406.9818586292 steps=  656 RMS= 0.96703E-03 Markov E=    -406.9818317     t=    41967.6
Qu      11687 E=     -389.7648376678 steps=  753 RMS= 0.73239E-03 Markov E=    -406.9818586     t=    41970.7
Qu      11688 E=     -385.8401931002 steps=  541 RMS= 0.79060E-03 Markov E=    -406.9818586     t=    41972.6
Qu      11689 E=     -403.8627637816 steps=  842 RMS= 0.83164E-03 Markov E=    -406.9818586     t=    41976.2
Qu      11690 E=     -397.6450892239 steps=  805 RMS= 0.82785E-03 Markov E=    -406.9818586     t=    41979.5
Qu      11691 E=     -400.6453834160 steps=  591 RMS= 0.75283E-03 Markov E=    -406.9818586     t=    41981.7
Qu      11692 E=     -397.1600091411 steps=  682 RMS= 0.56741E-03 Markov E=    -406.9818586     t=    41984.4
Qu      11693 E=     -397.6450574634 steps=  435 RMS= 0.93062E-03 Markov E=    -406.9818586     t=    41985.7
Qu      11694 E=     -392.0538584432 steps=  550 RMS= 0.84345E-03 Markov E=    -406.9818586     t=    41987.6
Qu      11695 E=     -394.5935502775 steps=  435 RMS= 0.90373E-03 Markov E=    -406.9818586     t=    41989.0
Qu      11696 E=     -406.9818413597 steps=  412 RMS= 0.94713E-03 Markov E=    -406.9818586     t=    41990.2
Qu      11697 E=     -385.9198059740 steps=  795 RMS= 0.80813E-03 Markov E=    -406.9818414     t=    41993.5
Qu      11698 E=     -399.9191867364 steps=  445 RMS= 0.84894E-03 Markov E=    -406.9818414     t=    41994.9
Qu      11699 E=     -393.6874584585 steps=  572 RMS= 0.94826E-03 Markov E=    -406.9818414     t=    41997.0
Qu      11700 E=     -394.2784753521 steps=  606 RMS= 0.97584E-03 Markov E=    -406.9818414     t=    41999.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench   11701  did not converge
Qu      11701 E=  1034715.8065080480 steps=10000 RMS= 0.32867     Markov E=    -406.9818414     t=    42051.7
Qu      11702 E=     -380.5680661326 steps=  606 RMS= 0.94449E-03 Markov E=    -406.9818414     t=    42054.0
Qu      11703 E=     -391.8821980798 steps=  447 RMS= 0.96496E-03 Markov E=    -406.9818414     t=    42055.4
Qu      11704 E=     -400.1564627573 steps=  521 RMS= 0.89242E-03 Markov E=    -406.9818414     t=    42057.2
Qu      11705 E=     -406.9818740093 steps=  527 RMS= 0.87778E-03 Markov E=    -406.9818414     t=    42059.1
Qu      11706 E=     -397.6451483033 steps=  611 RMS= 0.87623E-03 Markov E=    -406.9818740     t=    42061.4
Qu      11707 E=     -394.6648877073 steps=  650 RMS= 0.99858E-03 Markov E=    -406.9818740     t=    42064.0
Qu      11708 E=     -406.9818548634 steps=  400 RMS= 0.83726E-03 Markov E=    -406.9818740     t=    42065.2
Qu      11709 E=     -401.5634441312 steps=  622 RMS= 0.87549E-03 Markov E=    -406.9818549     t=    42067.6
Qu      11710 E=     -406.9822947305 steps=  621 RMS= 0.81519E-03 Markov E=    -406.9818549     t=    42070.1
Qu      11711 E=     -403.9272169305 steps=  533 RMS= 0.96792E-03 Markov E=    -406.9822947     t=    42071.9
Qu      11712 E=     -400.9464073178 steps=  816 RMS= 0.88277E-03 Markov E=    -406.9822947     t=    42075.4
Qu      11713 E=     -388.8820405481 steps=  740 RMS= 0.72848E-03 Markov E=    -406.9822947     t=    42078.5
Qu      11714 E=     -400.1564333779 steps=  645 RMS= 0.86034E-03 Markov E=    -406.9822947     t=    42080.6
Qu      11715 E=     -400.1564663087 steps=  511 RMS= 0.98701E-03 Markov E=    -406.9822947     t=    42082.1
Qu      11716 E=     -389.8803931670 steps=  526 RMS= 0.90276E-03 Markov E=    -406.9822947     t=    42083.7
Qu      11717 E=     -399.8064961505 steps=  606 RMS= 0.92846E-03 Markov E=    -406.9822947     t=    42085.7
Qu      11718 E=     -397.3964467784 steps=  925 RMS= 0.84973E-03 Markov E=    -406.9822947     t=    42089.0
Qu      11719 E=     -400.1567736910 steps=  552 RMS= 0.95621E-03 Markov E=    -406.9822947     t=    42090.7
Qu      11720 E=     -401.3985996545 steps=  779 RMS= 0.96163E-03 Markov E=    -406.9822947     t=    42093.4
Qu      11721 E=     -401.3170641300 steps=  408 RMS= 0.93308E-03 Markov E=    -406.9822947     t=    42094.6
Qu      11722 E=     -400.1564253527 steps=  638 RMS= 0.98632E-03 Markov E=    -406.9822947     t=    42096.7
Qu      11723 E=     -400.1564775919 steps=  629 RMS= 0.98690E-03 Markov E=    -406.9822947     t=    42098.8
Qu      11724 E=     -399.9234965130 steps=  418 RMS= 0.97523E-03 Markov E=    -406.9822947     t=    42100.0
Qu      11725 E=     -400.6453322876 steps=  471 RMS= 0.92127E-03 Markov E=    -406.9822947     t=    42101.4
Qu      11726 E=     -389.9573200148 steps=  610 RMS= 0.92676E-03 Markov E=    -406.9822947     t=    42103.4
Qu      11727 E=     -397.1599773389 steps=  533 RMS= 0.94465E-03 Markov E=    -406.9822947     t=    42105.0
Qu      11728 E=     -389.9043854384 steps=  575 RMS= 0.69259E-03 Markov E=    -406.9822947     t=    42106.9
Qu      11729 E=     -406.9818684777 steps=  502 RMS= 0.96672E-03 Markov E=    -406.9822947     t=    42108.4
WARNING - Quench   11730  did not converge
Qu      11730 E=   426671.5815052403 steps=10000 RMS= 0.64467E-02 Markov E=    -406.9818685     t=    42153.0
Qu      11731 E=     -397.6451839834 steps=  573 RMS= 0.97976E-03 Markov E=    -406.9818685     t=    42154.9
Qu      11732 E=     -392.5580792450 steps=  552 RMS= 0.86388E-03 Markov E=    -406.9818685     t=    42156.6
Qu      11733 E=     -401.6969026589 steps=  483 RMS= 0.94773E-03 Markov E=    -406.9818685     t=    42158.1
Qu      11734 E=     -397.1600158231 steps=  791 RMS= 0.99594E-03 Markov E=    -406.9818685     t=    42160.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11735  did not converge
Qu      11735 E=   943183.1139022766 steps= 5718 RMS= 0.74733E-02 Markov E=    -406.9818685     t=    42186.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11736  did not converge
Qu      11736 E=   971343.5837874034 steps= 6784 RMS= 0.61257E-02 Markov E=    -406.9818685     t=    42217.3
Qu      11737 E=     -406.9818760325 steps=  832 RMS= 0.57132E-03 Markov E=    -406.9818685     t=    42220.3
Qu      11738 E=     -388.5048953634 steps=  766 RMS= 0.87250E-03 Markov E=    -406.9818760     t=    42222.9
Qu      11739 E=     -391.7502732489 steps=  712 RMS= 0.96022E-03 Markov E=    -406.9818760     t=    42225.4
Qu      11740 E=     -406.9818786742 steps= 1059 RMS= 0.67128E-03 Markov E=    -406.9818760     t=    42229.4
Qu      11741 E=     -400.1564674276 steps=  708 RMS= 0.84119E-03 Markov E=    -406.9818787     t=    42231.8
Qu      11742 E=     -395.3684279955 steps=  512 RMS= 0.85842E-03 Markov E=    -406.9818787     t=    42233.4
Qu      11743 E=     -401.7889773021 steps=  399 RMS= 0.86587E-03 Markov E=    -406.9818787     t=    42234.4
Qu      11744 E=     -390.4243825788 steps=  814 RMS= 0.58944E-03 Markov E=    -406.9818787     t=    42237.2
Qu      11745 E=     -406.9818567765 steps=  483 RMS= 0.90349E-03 Markov E=    -406.9818787     t=    42238.6
Qu      11746 E=     -406.9818406406 steps=  411 RMS= 0.86113E-03 Markov E=    -406.9818568     t=    42239.8
Qu      11747 E=     -400.1577246055 steps=  741 RMS= 0.94838E-03 Markov E=    -406.9818406     t=    42242.3
Qu      11748 E=     -388.8504285527 steps=  492 RMS= 0.97279E-03 Markov E=    -406.9818406     t=    42243.7
Qu      11749 E=     -406.9819636651 steps=  577 RMS= 0.98178E-03 Markov E=    -406.9818406     t=    42245.5
Qu      11750 E=     -406.9818603468 steps=  422 RMS= 0.92151E-03 Markov E=    -406.9819637     t=    42246.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      11751 E=     -384.0129744702 steps=  756 RMS= 0.83175E-03 Markov E=    -406.9818603     t=    42249.3
Qu      11752 E=     -406.9818675883 steps=  419 RMS= 0.75934E-03 Markov E=    -406.9818603     t=    42250.5
Qu      11753 E=     -404.0153671370 steps=  483 RMS= 0.98135E-03 Markov E=    -406.9818676     t=    42251.9
Qu      11754 E=     -395.8827508307 steps=  690 RMS= 0.92892E-03 Markov E=    -406.9818676     t=    42254.3
Qu      11755 E=     -403.9271572704 steps=  657 RMS= 0.88213E-03 Markov E=    -406.9818676     t=    42256.5
Qu      11756 E=     -405.9053612171 steps=  604 RMS= 0.75487E-03 Markov E=    -403.9271573     t=    42258.5
Qu      11757 E=     -389.4386497140 steps=  686 RMS= 0.86761E-03 Markov E=    -405.9053612     t=    42260.9
Qu      11758 E=     -400.0111253224 steps=  404 RMS= 0.87404E-03 Markov E=    -405.9053612     t=    42262.0
Qu      11759 E=     -405.9053456571 steps=  506 RMS= 0.87235E-03 Markov E=    -405.9053612     t=    42263.5
Qu      11760 E=     -405.9053559645 steps=  411 RMS= 0.80582E-03 Markov E=    -405.9053457     t=    42264.7
Qu      11761 E=     -402.1354916824 steps=  900 RMS= 0.72495E-03 Markov E=    -405.9053560     t=    42268.0
Qu      11762 E=     -395.1379995714 steps=  474 RMS= 0.99754E-03 Markov E=    -402.1354917     t=    42269.4
Qu      11763 E=     -400.8896502838 steps=  716 RMS= 0.98698E-03 Markov E=    -395.1379996     t=    42271.8
Qu      11764 E=     -400.9139266393 steps=  694 RMS= 0.81224E-03 Markov E=    -400.8896503     t=    42274.3
WARNING - Quench   11765  did not converge
Qu      11765 E=  1003916.5998784760 steps=10000 RMS=  3.8457     Markov E=    -400.9139266     t=    42319.7
Qu      11766 E=     -400.8865698965 steps=  766 RMS= 0.93347E-03 Markov E=    -400.9139266     t=    42322.4
Qu      11767 E=     -389.8116333425 steps=  988 RMS= 0.86626E-03 Markov E=    -400.8865699     t=    42326.0
Qu      11768 E=     -399.7855971019 steps=  513 RMS= 0.81061E-03 Markov E=    -400.8865699     t=    42327.6
Qu      11769 E=     -393.8524637766 steps=  731 RMS= 0.88572E-03 Markov E=    -400.8865699     t=    42330.1
Qu      11770 E=     -392.5745576821 steps= 1051 RMS= 0.89672E-03 Markov E=    -400.8865699     t=    42334.0
Qu      11771 E=     -400.8866588128 steps=  549 RMS= 0.92593E-03 Markov E=    -400.8865699     t=    42335.7
Qu      11772 E=     -400.8894298433 steps=  683 RMS= 0.94502E-03 Markov E=    -400.8866588     t=    42338.1
Qu      11773 E=     -398.3105378278 steps=  754 RMS= 0.81802E-03 Markov E=    -400.8894298     t=    42340.6
Qu      11774 E=     -401.5783605188 steps=  940 RMS= 0.77070E-03 Markov E=    -400.8894298     t=    42344.0
Qu      11775 E=     -396.9452205067 steps=  436 RMS= 0.81226E-03 Markov E=    -401.5783605     t=    42345.3
WARNING - Quench   11776  did not converge
Qu      11776 E=   969203.6623282641 steps=10000 RMS= 0.11745     Markov E=    -396.9452205     t=    42390.0
Qu      11777 E=     -395.6609291133 steps=  946 RMS= 0.81336E-03 Markov E=    -396.9452205     t=    42393.4
Qu      11778 E=     -395.3426201971 steps=  474 RMS= 0.92104E-03 Markov E=    -395.6609291     t=    42394.7
Qu      11779 E=     -393.8407982781 steps=  990 RMS= 0.72462E-03 Markov E=    -395.3426202     t=    42398.3
Qu      11780 E=     -395.3424887156 steps=  408 RMS= 0.87489E-03 Markov E=    -395.3426202     t=    42399.4
Qu      11781 E=     -391.1193170034 steps= 1096 RMS= 0.60220E-03 Markov E=    -395.3424887     t=    42403.4
Qu      11782 E=     -402.9686771354 steps=  915 RMS= 0.91749E-03 Markov E=    -395.3424887     t=    42406.8
Qu      11783 E=     -402.0187080556 steps=  373 RMS= 0.82590E-03 Markov E=    -402.9686771     t=    42407.8
Qu      11784 E=     -402.0187310913 steps=  413 RMS= 0.87122E-03 Markov E=    -402.0187081     t=    42408.9
Qu      11785 E=     -402.0186636966 steps=  459 RMS= 0.98937E-03 Markov E=    -402.0187311     t=    42410.3
Qu      11786 E=     -402.0186419818 steps=  488 RMS= 0.94930E-03 Markov E=    -402.0186637     t=    42411.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11787  did not converge
Qu      11787 E=  1442198.8472567680 steps= 9455 RMS= 0.10165E-01 Markov E=    -402.0186420     t=    42454.2
Qu      11788 E=     -402.0187141303 steps=  352 RMS= 0.95686E-03 Markov E=    -402.0186420     t=    42455.1
Qu      11789 E=     -403.3278714500 steps=  541 RMS= 0.95105E-03 Markov E=    -402.0187141     t=    42456.9
Qu      11790 E=     -400.3284472467 steps=  559 RMS= 0.94310E-03 Markov E=    -403.3278715     t=    42458.6
Qu      11791 E=     -403.3278344462 steps=  711 RMS= 0.99479E-03 Markov E=    -403.3278715     t=    42461.1
Qu      11792 E=     -395.4097052000 steps=  630 RMS= 0.91808E-03 Markov E=    -403.3278344     t=    42463.2
Qu      11793 E=     -403.3277971768 steps=  405 RMS= 0.98028E-03 Markov E=    -403.3278344     t=    42464.4
Qu      11794 E=     -397.1469908379 steps=  905 RMS= 0.95323E-03 Markov E=    -403.3277972     t=    42467.7
Qu      11795 E=     -403.3278338523 steps=  389 RMS= 0.96325E-03 Markov E=    -403.3277972     t=    42468.7
Qu      11796 E=     -400.9374236153 steps=  666 RMS= 0.86276E-03 Markov E=    -403.3278339     t=    42471.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11797  did not converge
Qu      11797 E=   418580.9958954771 steps= 5540 RMS= 0.42932E-01 Markov E=    -403.3278339     t=    42496.8
Qu      11798 E=     -403.3278467033 steps=  581 RMS= 0.79992E-03 Markov E=    -403.3278339     t=    42498.7
Qu      11799 E=     -401.5215233703 steps=  452 RMS= 0.89420E-03 Markov E=    -403.3278467     t=    42500.0
Qu      11800 E=     2763.4022295500 steps=  479 RMS= 0.98591E-03 Markov E=    -403.3278467     t=    42501.5
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      11801 E=     -403.3278455322 steps=  415 RMS= 0.94589E-03 Markov E=    -403.3278467     t=    42502.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11802  did not converge
Qu      11802 E=   419328.1926927615 steps= 7551 RMS= 0.22637E-02 Markov E=    -403.3278455     t=    42537.5
Qu      11803 E=     -395.1937474905 steps=  884 RMS= 0.61547E-03 Markov E=    -403.3278455     t=    42540.5
Qu      11804 E=     -403.3278205375 steps=  418 RMS= 0.90157E-03 Markov E=    -403.3278455     t=    42541.7
Qu      11805 E=     -398.8568490293 steps=  426 RMS= 0.93308E-03 Markov E=    -403.3278205     t=    42542.9
Qu      11806 E=     -388.0117849458 steps=  476 RMS= 0.98975E-03 Markov E=    -403.3278205     t=    42544.3
Qu      11807 E=     -401.5215410039 steps=  437 RMS= 0.99547E-03 Markov E=    -403.3278205     t=    42545.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11808  did not converge
Qu      11808 E=   426675.7696765037 steps= 6141 RMS= 0.22405E-01 Markov E=    -403.3278205     t=    42573.4
Qu      11809 E=     -403.3283919064 steps=  593 RMS= 0.71953E-03 Markov E=    -403.3278205     t=    42575.4
Qu      11810 E=     -403.3278488481 steps=  465 RMS= 0.85050E-03 Markov E=    -403.3283919     t=    42576.7
Qu      11811 E=     -403.3278346100 steps=  446 RMS= 0.88115E-03 Markov E=    -403.3278488     t=    42578.1
Qu      11812 E=     -394.0358367264 steps=  444 RMS= 0.69287E-03 Markov E=    -403.3278346     t=    42579.3
Qu      11813 E=     -393.7653778441 steps=  922 RMS= 0.65082E-03 Markov E=    -403.3278346     t=    42582.7
Qu      11814 E=     -398.8580914540 steps=  700 RMS= 0.96771E-03 Markov E=    -403.3278346     t=    42585.2
Qu      11815 E=     -403.3278498715 steps=  689 RMS= 0.78109E-03 Markov E=    -403.3278346     t=    42587.6
Qu      11816 E=     -398.5839029969 steps=  429 RMS= 0.96555E-03 Markov E=    -403.3278499     t=    42588.8
Qu      11817 E=     -393.7653908700 steps= 1042 RMS= 0.96678E-03 Markov E=    -403.3278499     t=    42592.9
Qu      11818 E=     -403.3278592729 steps=  507 RMS= 0.96178E-03 Markov E=    -403.3278499     t=    42594.4
Qu      11819 E=     -395.8152807514 steps=  701 RMS= 0.78564E-03 Markov E=    -403.3278593     t=    42596.9
Qu      11820 E=     -393.7653169190 steps=  740 RMS= 0.98321E-03 Markov E=    -403.3278593     t=    42599.5
Qu      11821 E=     -403.3278148805 steps=  411 RMS= 0.97212E-03 Markov E=    -403.3278593     t=    42600.7
Qu      11822 E=     -403.3278543870 steps=  813 RMS= 0.92160E-03 Markov E=    -403.3278149     t=    42603.7
Qu      11823 E=     -403.3277969498 steps=  531 RMS= 0.96651E-03 Markov E=    -403.3278544     t=    42605.3
Qu      11824 E=     -392.1297052918 steps=  671 RMS= 0.80555E-03 Markov E=    -403.3277969     t=    42607.7
Qu      11825 E=     -385.2010330055 steps=  460 RMS= 0.95533E-03 Markov E=    -403.3277969     t=    42609.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11826  did not converge
Qu      11826 E=   407370.8467511210 steps= 8216 RMS= 0.37040E-02 Markov E=    -403.3277969     t=    42647.2
Qu      11827 E=     -398.5483690919 steps=  394 RMS= 0.80944E-03 Markov E=    -403.3277969     t=    42648.3
Qu      11828 E=     -403.3609612648 steps=  702 RMS= 0.64563E-03 Markov E=    -403.3277969     t=    42650.8
Qu      11829 E=     -403.3278324872 steps=  915 RMS= 0.92938E-03 Markov E=    -403.3609613     t=    42654.1
Qu      11830 E=     -403.3321845252 steps=  645 RMS= 0.93004E-03 Markov E=    -403.3278325     t=    42656.3
Qu      11831 E=     -394.9140850191 steps=  606 RMS= 0.68816E-03 Markov E=    -403.3321845     t=    42658.3
Qu      11832 E=     3319.8685328840 steps=  815 RMS= 0.83811E-03 Markov E=    -403.3321845     t=    42661.2
Qu      11833 E=     -403.3278626427 steps=  645 RMS= 0.61416E-03 Markov E=    -403.3321845     t=    42663.3
Qu      11834 E=     -401.5305008448 steps=  509 RMS= 0.81530E-03 Markov E=    -403.3278626     t=    42664.8
Qu      11835 E=     -403.6619683625 steps=  580 RMS= 0.96347E-03 Markov E=    -403.3278626     t=    42666.7
Qu      11836 E=     -397.5266662279 steps=  603 RMS= 0.90421E-03 Markov E=    -403.6619684     t=    42668.7
Qu      11837 E=     -401.5215396714 steps=  533 RMS= 0.87027E-03 Markov E=    -403.6619684     t=    42670.3
Qu      11838 E=     -403.6619563303 steps=  419 RMS= 0.98945E-03 Markov E=    -403.6619684     t=    42671.5
Qu      11839 E=     -404.0984589491 steps=  535 RMS= 0.88530E-03 Markov E=    -403.6619563     t=    42673.2
Qu      11840 E=     -404.0981293680 steps=  614 RMS= 0.86176E-03 Markov E=    -404.0984589     t=    42675.2
Qu      11841 E=     -398.8995749264 steps=  704 RMS= 0.95182E-03 Markov E=    -404.0981294     t=    42677.6
Qu      11842 E=     -404.0981088548 steps=  377 RMS= 0.93625E-03 Markov E=    -404.0981294     t=    42678.6
Qu      11843 E=     -399.5643817490 steps=  457 RMS= 0.95784E-03 Markov E=    -404.0981089     t=    42680.0
Qu      11844 E=     -404.0980624040 steps=  452 RMS= 0.94445E-03 Markov E=    -404.0981089     t=    42681.3
Qu      11845 E=     -385.8144784917 steps= 1071 RMS= 0.58039E-03 Markov E=    -404.0980624     t=    42685.1
Qu      11846 E=     -389.5392779561 steps=  765 RMS= 0.98281E-03 Markov E=    -404.0980624     t=    42687.8
Qu      11847 E=     -395.7022752869 steps=  738 RMS= 0.73327E-03 Markov E=    -404.0980624     t=    42690.3
Qu      11848 E=     -404.0978031818 steps=  729 RMS= 0.99485E-03 Markov E=    -404.0980624     t=    42692.9
Qu      11849 E=     -397.2586805225 steps=  608 RMS= 0.81253E-03 Markov E=    -404.0978032     t=    42694.9
Qu      11850 E=     -397.6846095776 steps= 1081 RMS= 0.60701E-03 Markov E=    -404.0978032     t=    42699.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      11851 E=     -398.8940714535 steps= 1115 RMS= 0.95069E-03 Markov E=    -404.0978032     t=    42703.3
Qu      11852 E=     -404.1031343267 steps=  657 RMS= 0.94276E-03 Markov E=    -404.0978032     t=    42705.5
Qu      11853 E=     -404.0981069968 steps=  501 RMS= 0.69218E-03 Markov E=    -404.1031343     t=    42707.0
WARNING - Quench   11854  did not converge
Qu      11854 E=  2055010.2931659930 steps=10000 RMS=  2.1891     Markov E=    -404.0981070     t=    42752.5
Qu      11855 E=     -404.1592913007 steps=  584 RMS= 0.88968E-03 Markov E=    -404.0981070     t=    42754.4
Qu      11856 E=     -395.8102808015 steps=  751 RMS= 0.88593E-03 Markov E=    -404.1592913     t=    42756.9
Qu      11857 E=     -404.0981066168 steps=  494 RMS= 0.94264E-03 Markov E=    -404.1592913     t=    42758.4
Qu      11858 E=     -396.3441195699 steps=  618 RMS= 0.94236E-03 Markov E=    -404.0981066     t=    42760.5
Qu      11859 E=     -396.3441316778 steps=  535 RMS= 0.92144E-03 Markov E=    -404.0981066     t=    42762.1
Qu      11860 E=     -394.1481455806 steps=  368 RMS= 0.79188E-03 Markov E=    -404.0981066     t=    42763.1
Qu      11861 E=     -404.0980868456 steps=  421 RMS= 0.97610E-03 Markov E=    -404.0981066     t=    42764.3
Qu      11862 E=     -384.5234777035 steps=  807 RMS= 0.98519E-03 Markov E=    -404.0980868     t=    42767.1
Qu      11863 E=     -401.5321559852 steps=  392 RMS= 0.82913E-03 Markov E=    -404.0980868     t=    42768.2
Qu      11864 E=     2118.3182425030 steps=  858 RMS= 0.97639E-03 Markov E=    -404.0980868     t=    42771.2
Qu      11865 E=     -396.6619519904 steps=  621 RMS= 0.98033E-03 Markov E=    -404.0980868     t=    42773.2
Qu      11866 E=     -403.1556571718 steps=  388 RMS= 0.85466E-03 Markov E=    -404.0980868     t=    42774.3
Qu      11867 E=     -399.7091504646 steps=  801 RMS= 0.78984E-03 Markov E=    -403.1556572     t=    42777.1
Qu      11868 E=     -392.0381197491 steps=  811 RMS= 0.50802E-03 Markov E=    -403.1556572     t=    42780.0
Qu      11869 E=     -397.3764889792 steps=  587 RMS= 0.96646E-03 Markov E=    -403.1556572     t=    42781.9
Qu      11870 E=     -383.7960505820 steps=  816 RMS= 0.62783E-03 Markov E=    -403.1556572     t=    42784.7
Qu      11871 E=     -400.1206013307 steps=  515 RMS= 0.98805E-03 Markov E=    -403.1556572     t=    42786.3
Qu      11872 E=     -403.1556589482 steps=  373 RMS= 0.77156E-03 Markov E=    -403.1556572     t=    42787.3
Qu      11873 E=     -403.1626770830 steps=  727 RMS= 0.97758E-03 Markov E=    -403.1556589     t=    42789.8
Qu      11874 E=     -399.0390747767 steps=  747 RMS= 0.81840E-03 Markov E=    -403.1626771     t=    42792.4
Qu      11875 E=     -405.3377113186 steps=  492 RMS= 0.93501E-03 Markov E=    -403.1626771     t=    42793.9
Qu      11876 E=     -406.3565477340 steps=  580 RMS= 0.77980E-03 Markov E=    -405.3377113     t=    42795.8
Qu      11877 E=     -398.6034141855 steps=  914 RMS= 0.89004E-03 Markov E=    -406.3565477     t=    42799.1
Qu      11878 E=     -406.3565197698 steps=  442 RMS= 0.80980E-03 Markov E=    -406.3565477     t=    42800.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11879  did not converge
Qu      11879 E=   405174.7791670845 steps= 9486 RMS= 0.14717E-02 Markov E=    -406.3565198     t=    42843.2
Qu      11880 E=     -406.3565418715 steps=  357 RMS= 0.85685E-03 Markov E=    -406.3565198     t=    42844.1
Qu      11881 E=     -392.7829401870 steps=  613 RMS= 0.84658E-03 Markov E=    -406.3565419     t=    42846.1
Qu      11882 E=     -406.3565540587 steps=  487 RMS= 0.99406E-03 Markov E=    -406.3565419     t=    42847.6
Qu      11883 E=     -404.3144380762 steps=  395 RMS= 0.96453E-03 Markov E=    -406.3565541     t=    42848.7
Qu      11884 E=     -394.8640834051 steps=  680 RMS= 0.93409E-03 Markov E=    -404.3144381     t=    42850.9
Qu      11885 E=   147109.1897104103 steps= 4328 RMS= 0.74096E-03 Markov E=    -404.3144381     t=    42870.0
Qu      11886 E=     2517.1434410685 steps=  666 RMS= 0.94293E-03 Markov E=    -404.3144381     t=    42872.1
Qu      11887 E=     -401.4508792976 steps=  354 RMS= 0.91591E-03 Markov E=    -404.3144381     t=    42873.0
Qu      11888 E=     -399.5051730854 steps=  469 RMS= 0.87873E-03 Markov E=    -404.3144381     t=    42874.4
Qu      11889 E=     -399.5051730869 steps=  498 RMS= 0.84588E-03 Markov E=    -404.3144381     t=    42875.9
Qu      11890 E=     -382.5912944166 steps=  911 RMS= 0.88654E-03 Markov E=    -404.3144381     t=    42879.3
Qu      11891 E=     -404.4036867959 steps=  590 RMS= 0.96780E-03 Markov E=    -404.3144381     t=    42881.2
Qu      11892 E=     -396.0637167109 steps=  736 RMS= 0.94937E-03 Markov E=    -404.4036868     t=    42883.7
Qu      11893 E=     -398.0947693873 steps=  799 RMS= 0.83476E-03 Markov E=    -404.4036868     t=    42886.5
Qu      11894 E=     -401.8603541944 steps=  987 RMS= 0.78071E-03 Markov E=    -404.4036868     t=    42890.2
Qu      11895 E=     -401.1836589658 steps=  862 RMS= 0.82591E-03 Markov E=    -404.4036868     t=    42893.4
Qu      11896 E=     -401.1836138464 steps=  411 RMS= 0.92220E-03 Markov E=    -401.1836590     t=    42894.5
Qu      11897 E=     -401.1867125896 steps=  482 RMS= 0.89761E-03 Markov E=    -401.1836138     t=    42895.9
Qu      11898 E=     -401.8655590386 steps=  551 RMS= 0.93799E-03 Markov E=    -401.1867126     t=    42897.7
Qu      11899 E=     -401.8603343394 steps=  631 RMS= 0.79607E-03 Markov E=    -401.8655590     t=    42899.8
Qu      11900 E=     -392.3133367797 steps=  621 RMS= 0.85888E-03 Markov E=    -401.8603343     t=    42901.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      11901 E=     -401.8603355381 steps=  542 RMS= 0.86660E-03 Markov E=    -401.8603343     t=    42903.6
Qu      11902 E=     -401.8603331438 steps=  460 RMS= 0.82081E-03 Markov E=    -401.8603355     t=    42905.0
Qu      11903 E=     -391.1361944561 steps=  694 RMS= 0.57051E-03 Markov E=    -401.8603331     t=    42907.3
Qu      11904 E=     -401.8603281611 steps=  365 RMS= 0.97256E-03 Markov E=    -401.8603331     t=    42908.3
Qu      11905 E=     -387.1679502148 steps=  590 RMS= 0.98468E-03 Markov E=    -401.8603282     t=    42910.2
Qu      11906 E=     -399.0335026520 steps=  814 RMS= 0.49780E-03 Markov E=    -401.8603282     t=    42913.2
Qu      11907 E=     -395.5673307627 steps=  427 RMS= 0.85397E-03 Markov E=    -401.8603282     t=    42914.4
Qu      11908 E=     -401.8603342495 steps=  367 RMS= 0.99462E-03 Markov E=    -401.8603282     t=    42915.4
Qu      11909 E=     -399.6311824093 steps=  528 RMS= 0.84319E-03 Markov E=    -401.8603342     t=    42917.0
Qu      11910 E=     -402.9513488333 steps=  402 RMS= 0.78095E-03 Markov E=    -401.8603342     t=    42918.2
Qu      11911 E=     -387.7790904811 steps=  410 RMS= 0.98878E-03 Markov E=    -402.9513488     t=    42919.3
Qu      11912 E=     -402.7661493943 steps=  656 RMS= 0.93785E-03 Markov E=    -402.9513488     t=    42921.5
Qu      11913 E=     -399.1330181847 steps=  689 RMS= 0.57639E-03 Markov E=    -402.7661494     t=    42923.8
Qu      11914 E=     -396.8776023318 steps=  653 RMS= 0.85013E-03 Markov E=    -402.7661494     t=    42926.0
Qu      11915 E=     -394.1983133142 steps=  520 RMS= 0.91146E-03 Markov E=    -402.7661494     t=    42927.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11916  did not converge
Qu      11916 E=   919918.7938489411 steps= 7864 RMS= 0.10112E-01 Markov E=    -402.7661494     t=    42963.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11917  did not converge
Qu      11917 E=  1063713.5515795750 steps= 7426 RMS= 0.66479E-02 Markov E=    -402.7661494     t=    42998.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11918  did not converge
Qu      11918 E=  1063710.1990839460 steps= 6359 RMS= 0.12629E-01 Markov E=    -402.7661494     t=    43027.0
Qu      11919 E=     -385.7070365142 steps=  666 RMS= 0.80024E-03 Markov E=    -402.7661494     t=    43029.2
Qu      11920 E=     -395.5586165766 steps=  514 RMS= 0.82417E-03 Markov E=    -402.7661494     t=    43030.8
Qu      11921 E=     -393.9613872853 steps=  791 RMS= 0.82605E-03 Markov E=    -402.7661494     t=    43033.6
Qu      11922 E=     -390.2803643924 steps=  699 RMS= 0.94590E-03 Markov E=    -402.7661494     t=    43035.8
Qu      11923 E=     -402.7312908350 steps=  479 RMS= 0.90077E-03 Markov E=    -402.7661494     t=    43037.3
Qu      11924 E=     -401.2018863478 steps=  826 RMS= 0.95723E-03 Markov E=    -402.7312908     t=    43040.1
Qu      11925 E=     -401.5403509152 steps=  497 RMS= 0.89147E-03 Markov E=    -401.2018863     t=    43041.6
Qu      11926 E=     -401.8773266630 steps=  513 RMS= 0.84926E-03 Markov E=    -401.5403509     t=    43043.2
Qu      11927 E=     -399.0723688674 steps=  850 RMS= 0.74254E-03 Markov E=    -401.8773267     t=    43046.1
Qu      11928 E=     -393.0054615398 steps=  705 RMS= 0.74681E-03 Markov E=    -401.8773267     t=    43048.5
Qu      11929 E=     -402.5384010823 steps=  596 RMS= 0.83084E-03 Markov E=    -401.8773267     t=    43050.4
Qu      11930 E=     -401.8773612335 steps=  512 RMS= 0.88255E-03 Markov E=    -402.5384011     t=    43051.9
Qu      11931 E=     -399.8082939094 steps=  743 RMS= 0.82146E-03 Markov E=    -401.8773612     t=    43054.4
Qu      11932 E=     -400.4340512439 steps=  648 RMS= 0.96349E-03 Markov E=    -401.8773612     t=    43056.6
Qu      11933 E=     -401.8773089218 steps=  437 RMS= 0.97967E-03 Markov E=    -401.8773612     t=    43057.8
Qu      11934 E=     -402.5383764331 steps=  535 RMS= 0.99304E-03 Markov E=    -401.8773089     t=    43059.5
Qu      11935 E=     -402.5383948518 steps=  577 RMS= 0.91995E-03 Markov E=    -402.5383764     t=    43061.4
WARNING - Quench   11936  did not converge
Qu      11936 E=  1715533.6442307630 steps=10000 RMS= 0.41244E-01 Markov E=    -402.5383949     t=    43108.0
Qu      11937 E=     -401.8776527669 steps=  554 RMS= 0.79729E-03 Markov E=    -402.5383949     t=    43109.8
Qu      11938 E=     -393.6363455807 steps=  543 RMS= 0.90084E-03 Markov E=    -401.8776528     t=    43111.4
Qu      11939 E=     -396.6284340487 steps=  751 RMS= 0.75503E-03 Markov E=    -401.8776528     t=    43114.1
Qu      11940 E=     -401.5942219304 steps=  915 RMS= 0.64889E-03 Markov E=    -401.8776528     t=    43117.3
Qu      11941 E=     -396.6725176887 steps=  647 RMS= 0.94804E-03 Markov E=    -401.5942219     t=    43119.4
Qu      11942 E=     -395.6111176941 steps=  661 RMS= 0.83639E-03 Markov E=    -401.5942219     t=    43121.6
Qu      11943 E=     -401.2151408970 steps=  571 RMS= 0.88963E-03 Markov E=    -401.5942219     t=    43123.4
Qu      11944 E=     -396.7681076866 steps=  368 RMS= 0.94978E-03 Markov E=    -401.5942219     t=    43124.3
Qu      11945 E=     -399.8081804143 steps=  708 RMS= 0.92168E-03 Markov E=    -401.5942219     t=    43126.7
Qu      11946 E=     -396.7992833402 steps=  862 RMS= 0.71516E-03 Markov E=    -401.5942219     t=    43129.6
Qu      11947 E=     -388.6331067729 steps=  670 RMS= 0.99357E-03 Markov E=    -401.5942219     t=    43131.9
Qu      11948 E=     -399.8087348059 steps=  745 RMS= 0.73189E-03 Markov E=    -401.5942219     t=    43134.4
Qu      11949 E=     -400.2243718809 steps=  399 RMS= 0.88917E-03 Markov E=    -401.5942219     t=    43135.5
Qu      11950 E=     -395.2302351108 steps=  699 RMS= 0.97312E-03 Markov E=    -401.5942219     t=    43137.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      11951 E=     -402.5383820416 steps=  462 RMS= 0.91911E-03 Markov E=    -401.5942219     t=    43139.2
Qu      11952 E=     -393.3840112831 steps=  576 RMS= 0.99161E-03 Markov E=    -402.5383820     t=    43141.0
Qu      11953 E=     -393.7029933716 steps=  790 RMS= 0.89203E-03 Markov E=    -402.5383820     t=    43143.8
Qu      11954 E=     -399.8084588112 steps=  662 RMS= 0.90683E-03 Markov E=    -402.5383820     t=    43146.0
Qu      11955 E=     -402.5383965145 steps=  420 RMS= 0.87650E-03 Markov E=    -402.5383820     t=    43147.2
Qu      11956 E=     -387.5550061135 steps=  684 RMS= 0.96082E-03 Markov E=    -402.5383965     t=    43149.4
Qu      11957 E=     -391.7373053669 steps=  732 RMS= 0.91892E-03 Markov E=    -402.5383965     t=    43151.9
Qu      11958 E=     -400.3956155081 steps=  764 RMS= 0.48513E-03 Markov E=    -402.5383965     t=    43154.5
Qu      11959 E=     -399.8092960655 steps=  609 RMS= 0.96165E-03 Markov E=    -402.5383965     t=    43156.4
Qu      11960 E=     -393.3668537868 steps=  548 RMS= 0.94154E-03 Markov E=    -402.5383965     t=    43158.2
Qu      11961 E=     -396.0473159254 steps=  563 RMS= 0.80631E-03 Markov E=    -402.5383965     t=    43160.0
Qu      11962 E=     -381.6922065893 steps=  978 RMS= 0.88750E-03 Markov E=    -402.5383965     t=    43163.5
Qu      11963 E=     -396.7681985291 steps=  593 RMS= 0.98925E-03 Markov E=    -402.5383965     t=    43165.4
Qu      11964 E=     -401.8773179640 steps=  393 RMS= 0.75074E-03 Markov E=    -402.5383965     t=    43166.4
Qu      11965 E=     -393.6251456861 steps=  676 RMS= 0.89093E-03 Markov E=    -401.8773180     t=    43168.7
Qu      11966 E=     -398.6999706165 steps=  632 RMS= 0.88141E-03 Markov E=    -401.8773180     t=    43170.7
Qu      11967 E=     -396.6288069315 steps=  769 RMS= 0.98085E-03 Markov E=    -401.8773180     t=    43173.5
Qu      11968 E=     -402.5383902027 steps=  336 RMS= 0.84602E-03 Markov E=    -401.8773180     t=    43174.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11969  did not converge
Qu      11969 E=   407363.8354988700 steps= 8010 RMS= 0.17718E-02 Markov E=    -402.5383902     t=    43211.2
Qu      11970 E=     -404.8230693895 steps=  654 RMS= 0.93463E-03 Markov E=    -402.5383902     t=    43213.4
Qu      11971 E=     -404.8230473086 steps=  408 RMS= 0.88061E-03 Markov E=    -404.8230694     t=    43214.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11972  did not converge
Qu      11972 E=     -399.1843942036 steps=  990 RMS= 0.25087E-01 Markov E=    -404.8230473     t=    43218.3
Qu      11973 E=     -405.2538904323 steps=  834 RMS= 0.44417E-03 Markov E=    -404.8230473     t=    43221.3
Qu      11974 E=     -401.1560506947 steps= 1136 RMS= 0.94107E-03 Markov E=    -405.2538904     t=    43225.5
Qu      11975 E=     -405.2534143059 steps=  629 RMS= 0.82173E-03 Markov E=    -405.2538904     t=    43227.6
Qu      11976 E=     -400.5900597561 steps=  935 RMS= 0.69505E-03 Markov E=    -405.2534143     t=    43231.1
Qu      11977 E=     -404.6955726534 steps=  622 RMS= 0.88865E-03 Markov E=    -405.2534143     t=    43233.2
Qu      11978 E=     -401.8603208523 steps=  779 RMS= 0.69212E-03 Markov E=    -404.6955727     t=    43236.0
Qu      11979 E=     -402.1718775398 steps=  811 RMS= 0.89120E-03 Markov E=    -404.6955727     t=    43238.9
Qu      11980 E=     -387.7688206265 steps=  792 RMS= 0.98979E-03 Markov E=    -402.1718775     t=    43241.8
Qu      11981 E=     -402.1707108147 steps=  322 RMS= 0.96719E-03 Markov E=    -402.1718775     t=    43242.6
Qu      11982 E=     -399.9069939273 steps=  702 RMS= 0.74391E-03 Markov E=    -402.1707108     t=    43245.1
Qu      11983 E=     -391.7589597043 steps=  820 RMS= 0.87126E-03 Markov E=    -402.1707108     t=    43248.0
WARNING - Quench   11984  did not converge
Qu      11984 E=  1019781.7696660480 steps=10000 RMS= 0.68180     Markov E=    -402.1707108     t=    43293.9
Qu      11985 E=     -402.1707156772 steps=  357 RMS= 0.97059E-03 Markov E=    -402.1707108     t=    43294.9
Qu      11986 E=     -402.1705891776 steps=  461 RMS= 0.83927E-03 Markov E=    -402.1707157     t=    43296.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11987  did not converge
Qu      11987 E=   969208.1624338895 steps= 6694 RMS= 0.21554E-01 Markov E=    -402.1705892     t=    43326.6
Qu      11988 E=     -400.0242599586 steps=  637 RMS= 0.80525E-03 Markov E=    -402.1705892     t=    43328.7
Qu      11989 E=     -398.2585032576 steps=  450 RMS= 0.84901E-03 Markov E=    -402.1705892     t=    43330.1
Qu      11990 E=     -396.4268251798 steps=  918 RMS= 0.76964E-03 Markov E=    -402.1705892     t=    43333.2
Qu      11991 E=     -381.6815152528 steps=  608 RMS= 0.83758E-03 Markov E=    -402.1705892     t=    43335.2
Qu      11992 E=     -402.1696975659 steps=  738 RMS= 0.96849E-03 Markov E=    -402.1705892     t=    43337.8
Qu      11993 E=     -402.1707048802 steps=  659 RMS= 0.88561E-03 Markov E=    -402.1696976     t=    43340.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   11994  did not converge
Qu      11994 E=   405175.3469726481 steps= 6530 RMS= 0.48776E-02 Markov E=    -402.1707049     t=    43370.1
Qu      11995 E=     2990.4384090533 steps=  871 RMS= 0.97492E-03 Markov E=    -402.1707049     t=    43373.3
Qu      11996 E=     -371.7756909937 steps=  923 RMS= 0.58030E-03 Markov E=    -402.1707049     t=    43376.5
Qu      11997 E=     -402.1707237056 steps=  508 RMS= 0.87710E-03 Markov E=    -402.1707049     t=    43378.1
WARNING - Quench   11998  did not converge
Qu      11998 E=   971345.8191257560 steps=10000 RMS= 0.84973E-01 Markov E=    -402.1707237     t=    43424.3
Qu      11999 E=     -386.8904063685 steps=  711 RMS= 0.84467E-03 Markov E=    -402.1707237     t=    43426.8
Qu      12000 E=     -394.3644513109 steps= 1223 RMS= 0.84406E-03 Markov E=    -402.1707237     t=    43431.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      12001 E=     -398.2009370185 steps=  809 RMS= 0.59669E-03 Markov E=    -402.1707237     t=    43434.4
Qu      12002 E=     -397.0305578212 steps=  386 RMS= 0.99997E-03 Markov E=    -402.1707237     t=    43435.5
Qu      12003 E=     -382.9102199110 steps=  380 RMS= 0.93887E-03 Markov E=    -402.1707237     t=    43436.5
Qu      12004 E=     -400.0453888613 steps=  612 RMS= 0.95586E-03 Markov E=    -402.1707237     t=    43438.5
Qu      12005 E=     -402.1706982873 steps=  712 RMS= 0.49782E-03 Markov E=    -402.1707237     t=    43441.0
Qu      12006 E=     -402.1707350565 steps=  662 RMS= 0.84963E-03 Markov E=    -402.1706983     t=    43443.3
Qu      12007 E=     -393.2761521456 steps=  432 RMS= 0.89877E-03 Markov E=    -402.1707351     t=    43444.5
Qu      12008 E=     -402.1706339034 steps=  630 RMS= 0.96327E-03 Markov E=    -402.1707351     t=    43446.7
Qu      12009 E=     -397.3404985264 steps=  544 RMS= 0.95506E-03 Markov E=    -402.1706339     t=    43448.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12010  did not converge
Qu      12010 E=     -386.4025717990 steps=  993 RMS= 0.16416E-01 Markov E=    -397.3404985     t=    43452.1
Qu      12011 E=     -398.8163286686 steps=  802 RMS= 0.57493E-03 Markov E=    -397.3404985     t=    43454.9
Qu      12012 E=     -394.7325338210 steps=  408 RMS= 0.98225E-03 Markov E=    -398.8163287     t=    43456.1
Qu      12013 E=     -390.9208489326 steps=  688 RMS= 0.99710E-03 Markov E=    -398.8163287     t=    43458.4
Qu      12014 E=     -387.8933213251 steps=  419 RMS= 0.98882E-03 Markov E=    -398.8163287     t=    43459.6
Qu      12015 E=     -398.8033546651 steps=  687 RMS= 0.74167E-03 Markov E=    -398.8163287     t=    43461.9
Qu      12016 E=     -400.2554883919 steps=  566 RMS= 0.92357E-03 Markov E=    -398.8033547     t=    43463.7
Qu      12017 E=     -393.4561173403 steps=  464 RMS= 0.88077E-03 Markov E=    -400.2554884     t=    43465.1
Qu      12018 E=     -399.9872748969 steps=  760 RMS= 0.83442E-03 Markov E=    -400.2554884     t=    43467.8
Qu      12019 E=     -399.9872629227 steps=  513 RMS= 0.93648E-03 Markov E=    -399.9872749     t=    43469.4
Qu      12020 E=     -399.9872117814 steps=  690 RMS= 0.77712E-03 Markov E=    -399.9872629     t=    43471.8
Qu      12021 E=     -390.0210698654 steps=  700 RMS= 0.96339E-03 Markov E=    -399.9872118     t=    43474.1
Qu      12022 E=     -387.8337766948 steps=  785 RMS= 0.86459E-03 Markov E=    -399.9872118     t=    43476.8
Qu      12023 E=     -400.2613467428 steps=  598 RMS= 0.77639E-03 Markov E=    -399.9872118     t=    43478.8
Qu      12024 E=     -394.7683779323 steps=  644 RMS= 0.89018E-03 Markov E=    -400.2613467     t=    43480.9
Qu      12025 E=     -392.7844287338 steps=  849 RMS= 0.90830E-03 Markov E=    -400.2613467     t=    43483.9
Qu      12026 E=     -397.0521970841 steps=  637 RMS= 0.98600E-03 Markov E=    -400.2613467     t=    43486.0
Qu      12027 E=     -394.7456278414 steps=  755 RMS= 0.91901E-03 Markov E=    -397.0521971     t=    43488.6
Qu      12028 E=     -390.6723604076 steps=  476 RMS= 0.97014E-03 Markov E=    -397.0521971     t=    43490.0
Qu      12029 E=     -400.0698031391 steps=  441 RMS= 0.83828E-03 Markov E=    -397.0521971     t=    43491.3
Qu      12030 E=     -394.7683235363 steps=  728 RMS= 0.89047E-03 Markov E=    -400.0698031     t=    43493.8
Qu      12031 E=     -393.6819964021 steps=  713 RMS= 0.64687E-03 Markov E=    -400.0698031     t=    43496.3
Qu      12032 E=     -391.8121619437 steps=  764 RMS= 0.88240E-03 Markov E=    -400.0698031     t=    43499.0
Qu      12033 E=     -393.6223770967 steps=  777 RMS= 0.83766E-03 Markov E=    -400.0698031     t=    43501.7
Qu      12034 E=     -400.0698519057 steps=  728 RMS= 0.62682E-03 Markov E=    -400.0698031     t=    43504.2
Qu      12035 E=     -401.8891407908 steps=  497 RMS= 0.93752E-03 Markov E=    -400.0698519     t=    43505.7
Qu      12036 E=     -403.1246597602 steps=  481 RMS= 0.97733E-03 Markov E=    -401.8891408     t=    43507.2
Qu      12037 E=     -403.1246708833 steps=  649 RMS= 0.96579E-03 Markov E=    -403.1246598     t=    43509.4
Qu      12038 E=     -400.3762742872 steps=  397 RMS= 0.95273E-03 Markov E=    -403.1246709     t=    43510.4
Qu      12039 E=     -400.4224812779 steps=  573 RMS= 0.98725E-03 Markov E=    -403.1246709     t=    43512.2
Qu      12040 E=     -387.2340571078 steps=  740 RMS= 0.80379E-03 Markov E=    -403.1246709     t=    43514.8
Qu      12041 E=     -400.2772795741 steps=  746 RMS= 0.90484E-03 Markov E=    -403.1246709     t=    43517.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12042  did not converge
Qu      12042 E=  1063710.0705020550 steps= 9089 RMS= 0.98536E-02 Markov E=    -403.1246709     t=    43559.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12043  did not converge
Qu      12043 E=   152322.5505086292 steps=  200 RMS=  18993.     Markov E=    -403.1246709     t=    43560.6
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      12044 E=     -386.7159848236 steps=  653 RMS= 0.81481E-03 Markov E=    -403.1246709     t=    43562.8
Qu      12045 E=     -396.2668174871 steps=  803 RMS= 0.86410E-03 Markov E=    -403.1246709     t=    43565.6
WARNING - Quench   12046  did not converge
Qu      12046 E=   943182.6065655467 steps=10000 RMS= 0.25599E-01 Markov E=    -403.1246709     t=    43612.3
Qu      12047 E=     -377.2498088517 steps=  755 RMS= 0.73464E-03 Markov E=    -403.1246709     t=    43615.0
Qu      12048 E=     -393.2485582596 steps=  879 RMS= 0.94316E-03 Markov E=    -403.1246709     t=    43618.1
Qu      12049 E=     -400.4239409334 steps=  464 RMS= 0.88614E-03 Markov E=    -403.1246709     t=    43619.5
Qu      12050 E=     -401.6523702898 steps=  714 RMS= 0.97523E-03 Markov E=    -403.1246709     t=    43622.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      12051 E=     -400.6695205282 steps=  604 RMS= 0.80911E-03 Markov E=    -403.1246709     t=    43624.0
Qu      12052 E=     -389.5537597227 steps= 1134 RMS= 0.91644E-03 Markov E=    -403.1246709     t=    43628.2
Qu      12053 E=     -390.5021301246 steps=  961 RMS= 0.78708E-03 Markov E=    -403.1246709     t=    43631.6
Qu      12054 E=     -398.4214584100 steps=  719 RMS= 0.79193E-03 Markov E=    -403.1246709     t=    43634.1
Qu      12055 E=     -396.6852284923 steps=  582 RMS= 0.93950E-03 Markov E=    -403.1246709     t=    43635.9
Qu      12056 E=     -395.7582898106 steps=  770 RMS= 0.95651E-03 Markov E=    -403.1246709     t=    43638.6
Qu      12057 E=     -403.1246564038 steps=  928 RMS= 0.85861E-03 Markov E=    -403.1246709     t=    43642.1
Qu      12058 E=     -386.4300019778 steps=  644 RMS= 0.95724E-03 Markov E=    -403.1246564     t=    43644.1
Qu      12059 E=     -391.9086386745 steps= 1126 RMS= 0.80411E-03 Markov E=    -403.1246564     t=    43648.3
Qu      12060 E=     -392.2486282050 steps=  709 RMS= 0.99261E-03 Markov E=    -403.1246564     t=    43650.7
Qu      12061 E=     -396.3705431849 steps=  767 RMS= 0.64142E-03 Markov E=    -403.1246564     t=    43653.3
Qu      12062 E=     -399.0566088984 steps=  702 RMS= 0.86331E-03 Markov E=    -403.1246564     t=    43655.7
Qu      12063 E=     -400.2314765666 steps=  773 RMS= 0.98368E-03 Markov E=    -403.1246564     t=    43658.5
Qu      12064 E=     -392.4240610782 steps=  880 RMS= 0.62647E-03 Markov E=    -403.1246564     t=    43661.7
Qu      12065 E=   429901.7709075207 steps= 7642 RMS= 0.96129E-03 Markov E=    -403.1246564     t=    43696.3
Qu      12066 E=     -390.7996826017 steps=  800 RMS= 0.81478E-03 Markov E=    -403.1246564     t=    43699.1
Qu      12067 E=     -395.2133355913 steps=  839 RMS= 0.93091E-03 Markov E=    -403.1246564     t=    43702.2
Qu      12068 E=     -396.8667003769 steps=  464 RMS= 0.92969E-03 Markov E=    -403.1246564     t=    43703.5
Qu      12069 E=     -397.7161536193 steps=  635 RMS= 0.90105E-03 Markov E=    -403.1246564     t=    43705.7
Qu      12070 E=     -400.1994339568 steps=  874 RMS= 0.94337E-03 Markov E=    -403.1246564     t=    43708.9
Qu      12071 E=     -399.9707202710 steps=  442 RMS= 0.73691E-03 Markov E=    -403.1246564     t=    43710.2
Qu      12072 E=     -399.9706954441 steps=  355 RMS= 0.90226E-03 Markov E=    -399.9707203     t=    43711.1
Qu      12073 E=     -388.5114726291 steps=  826 RMS= 0.77024E-03 Markov E=    -399.9706954     t=    43714.0
Qu      12074 E=     -389.6212889041 steps=  827 RMS= 0.99717E-03 Markov E=    -399.9706954     t=    43716.9
Qu      12075 E=     -399.9706981717 steps=  590 RMS= 0.75587E-03 Markov E=    -399.9706954     t=    43718.9
Qu      12076 E=     -397.2254316931 steps=  769 RMS= 0.99108E-03 Markov E=    -399.9706982     t=    43721.5
Qu      12077 E=     -382.0498570246 steps=  889 RMS= 0.96288E-03 Markov E=    -399.9706982     t=    43724.6
Qu      12078 E=     -398.5803122921 steps=  689 RMS= 0.95338E-03 Markov E=    -399.9706982     t=    43727.0
Qu      12079 E=     -396.6782427822 steps=  701 RMS= 0.70674E-03 Markov E=    -399.9706982     t=    43729.4
Qu      12080 E=     -389.0912897336 steps=  832 RMS= 0.92260E-03 Markov E=    -396.6782428     t=    43732.3
Qu      12081 E=     -396.6738891583 steps=  420 RMS= 0.77048E-03 Markov E=    -396.6782428     t=    43733.4
Qu      12082 E=     -400.1995132325 steps=  487 RMS= 0.82717E-03 Markov E=    -396.6738892     t=    43734.9
Qu      12083 E=     -399.9976947665 steps=  486 RMS= 0.87542E-03 Markov E=    -400.1995132     t=    43736.3
Qu      12084 E=     -400.1994973353 steps=  672 RMS= 0.72225E-03 Markov E=    -399.9976948     t=    43738.7
Qu      12085 E=     -396.0737258070 steps=  863 RMS= 0.87645E-03 Markov E=    -400.1994973     t=    43741.8
Qu      12086 E=     -399.9977051123 steps=  486 RMS= 0.79339E-03 Markov E=    -400.1994973     t=    43743.3
Qu      12087 E=     -400.0094376300 steps=  648 RMS= 0.95752E-03 Markov E=    -399.9977051     t=    43745.5
Qu      12088 E=     -384.7562026167 steps=  878 RMS= 0.57914E-03 Markov E=    -400.0094376     t=    43748.7
Qu      12089 E=     -398.6355163311 steps=  730 RMS= 0.88561E-03 Markov E=    -400.0094376     t=    43751.2
Qu      12090 E=     2104.2566690790 steps=  508 RMS= 0.83340E-03 Markov E=    -400.0094376     t=    43752.8
Qu      12091 E=     -399.9976957390 steps=  546 RMS= 0.92904E-03 Markov E=    -400.0094376     t=    43754.5
WARNING - Quench   12092  did not converge
Qu      12092 E=  2878746.1846148490 steps=10000 RMS=  5.1846     Markov E=    -399.9976957     t=    43799.4
Qu      12093 E=     -395.4577527438 steps=  946 RMS= 0.96455E-03 Markov E=    -399.9976957     t=    43802.8
Qu      12094 E=     -400.1995073040 steps=  448 RMS= 0.94782E-03 Markov E=    -399.9976957     t=    43804.2
Qu      12095 E=     -400.1995283609 steps=  472 RMS= 0.73227E-03 Markov E=    -400.1995073     t=    43805.6
Qu      12096 E=     -388.5189083992 steps=  639 RMS= 0.99208E-03 Markov E=    -400.1995284     t=    43807.7
Qu      12097 E=     -397.5459777018 steps=  554 RMS= 0.93732E-03 Markov E=    -400.1995284     t=    43809.5
Qu      12098 E=     -400.1995027818 steps=  455 RMS= 0.91806E-03 Markov E=    -400.1995284     t=    43810.8
Qu      12099 E=     -383.4230882282 steps=  569 RMS= 0.85426E-03 Markov E=    -400.1995028     t=    43812.7
Qu      12100 E=     -398.6107644528 steps=  700 RMS= 0.77384E-03 Markov E=    -400.1995028     t=    43815.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      12101 E=     -394.5590718922 steps=  478 RMS= 0.94408E-03 Markov E=    -400.1995028     t=    43816.5
Qu      12102 E=     -400.1995100528 steps=  442 RMS= 0.86705E-03 Markov E=    -400.1995028     t=    43817.8
Qu      12103 E=     -390.0196221546 steps=  791 RMS= 0.86224E-03 Markov E=    -400.1995101     t=    43820.5
Qu      12104 E=     -398.2058123262 steps=  422 RMS= 0.91394E-03 Markov E=    -400.1995101     t=    43821.7
Qu      12105 E=     -399.5351699604 steps=  387 RMS= 0.88324E-03 Markov E=    -400.1995101     t=    43822.8
Qu      12106 E=     -388.2665360659 steps=  659 RMS= 0.97296E-03 Markov E=    -399.5351700     t=    43825.0
Qu      12107 E=   149791.9117365332 steps= 5265 RMS= 0.96940E-03 Markov E=    -399.5351700     t=    43848.8
Qu      12108 E=     -397.5778185521 steps=  496 RMS= 0.97550E-03 Markov E=    -399.5351700     t=    43850.3
Qu      12109 E=     -396.0196975552 steps=  466 RMS= 0.95229E-03 Markov E=    -399.5351700     t=    43851.6
Qu      12110 E=     -383.3158892343 steps=  802 RMS= 0.91754E-03 Markov E=    -399.5351700     t=    43854.5
Qu      12111 E=     -391.6847436152 steps=  601 RMS= 0.88262E-03 Markov E=    -399.5351700     t=    43856.5
Qu      12112 E=     -400.3356533361 steps=  468 RMS= 0.68465E-03 Markov E=    -399.5351700     t=    43857.8
Qu      12113 E=     -394.0560955092 steps=  578 RMS= 0.95458E-03 Markov E=    -400.3356533     t=    43859.7
Qu      12114 E=     -398.4761590769 steps=  721 RMS= 0.74210E-03 Markov E=    -400.3356533     t=    43862.2
Qu      12115 E=     -396.1283508200 steps=  557 RMS= 0.81716E-03 Markov E=    -400.3356533     t=    43864.0
Qu      12116 E=     -395.6156817172 steps=  642 RMS= 0.85220E-03 Markov E=    -400.3356533     t=    43866.1
Qu      12117 E=     -389.9903582133 steps=  754 RMS= 0.89171E-03 Markov E=    -400.3356533     t=    43868.7
Qu      12118 E=     -400.3356544993 steps=  405 RMS= 0.87752E-03 Markov E=    -400.3356533     t=    43869.9
Qu      12119 E=     -396.7608701620 steps=  565 RMS= 0.93682E-03 Markov E=    -400.3356545     t=    43871.6
Qu      12120 E=     -397.7003868752 steps=  763 RMS= 0.91510E-03 Markov E=    -400.3356545     t=    43874.3
Qu      12121 E=     -389.9341169896 steps=  496 RMS= 0.85417E-03 Markov E=    -400.3356545     t=    43875.7
Qu      12122 E=     -400.3355565180 steps=  482 RMS= 0.98562E-03 Markov E=    -400.3356545     t=    43877.2
Qu      12123 E=     -395.6157352731 steps=  609 RMS= 0.54608E-03 Markov E=    -400.3355565     t=    43879.2
Qu      12124 E=     -395.6156868663 steps=  393 RMS= 0.99355E-03 Markov E=    -395.6157353     t=    43880.3
Qu      12125 E=     -395.6389771956 steps=  441 RMS= 0.80679E-03 Markov E=    -395.6156869     t=    43881.5
Qu      12126 E=     -395.6986843373 steps=  814 RMS= 0.93362E-03 Markov E=    -395.6389772     t=    43884.3
Qu      12127 E=     -400.3742389797 steps=  738 RMS= 0.89589E-03 Markov E=    -395.6986843     t=    43886.9
Qu      12128 E=     -400.3376089109 steps=  651 RMS= 0.92531E-03 Markov E=    -400.3742390     t=    43889.0
Qu      12129 E=     -400.1338265918 steps=  432 RMS= 0.99506E-03 Markov E=    -400.3376089     t=    43890.3
Qu      12130 E=     -400.1338419904 steps=  371 RMS= 0.70087E-03 Markov E=    -400.1338266     t=    43891.3
Qu      12131 E=     -400.1337910335 steps=  406 RMS= 0.94211E-03 Markov E=    -400.1338420     t=    43892.4
Qu      12132 E=     -397.6758552503 steps=  489 RMS= 0.96056E-03 Markov E=    -400.1337910     t=    43893.9
Qu      12133 E=     -399.3444351374 steps=  659 RMS= 0.94988E-03 Markov E=    -400.1337910     t=    43896.1
Qu      12134 E=     -389.1749246010 steps=  830 RMS= 0.87921E-03 Markov E=    -399.3444351     t=    43899.1
WARNING - Quench   12135  did not converge
Qu      12135 E=  1455105.2615393980 steps=10000 RMS=  3.5898     Markov E=    -399.3444351     t=    43943.8
Qu      12136 E=     -399.3445184128 steps=  635 RMS= 0.85968E-03 Markov E=    -399.3444351     t=    43945.9
Qu      12137 E=     -397.7724017785 steps=  586 RMS= 0.85943E-03 Markov E=    -399.3445184     t=    43947.7
Qu      12138 E=     -392.5848050047 steps=  894 RMS= 0.82444E-03 Markov E=    -397.7724018     t=    43950.8
Qu      12139 E=     -397.7721291790 steps=  565 RMS= 0.60689E-03 Markov E=    -397.7724018     t=    43952.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12140  did not converge
Qu      12140 E=     -386.9355651804 steps=  988 RMS= 0.47552     Markov E=    -397.7721292     t=    43956.2
Qu      12141 E=     -399.1930888187 steps=  725 RMS= 0.91476E-03 Markov E=    -397.7721292     t=    43958.7
Qu      12142 E=     -400.1457151744 steps=  914 RMS= 0.90751E-03 Markov E=    -399.1930888     t=    43962.0
Qu      12143 E=     -390.6826326711 steps=  721 RMS= 0.87329E-03 Markov E=    -400.1457152     t=    43964.4
Qu      12144 E=     2105.7928374524 steps=  700 RMS= 0.96987E-03 Markov E=    -400.1457152     t=    43966.9
Qu      12145 E=     -394.9393301030 steps=  468 RMS= 0.99372E-03 Markov E=    -400.1457152     t=    43968.3
Qu      12146 E=     -399.8138672397 steps=  705 RMS= 0.85978E-03 Markov E=    -400.1457152     t=    43970.7
Qu      12147 E=     -396.2941584804 steps=  456 RMS= 0.98303E-03 Markov E=    -399.8138672     t=    43972.1
Qu      12148 E=     -396.3144078562 steps=  678 RMS= 0.93177E-03 Markov E=    -399.8138672     t=    43974.4
Qu      12149 E=     -400.1452152705 steps=  558 RMS= 0.96915E-03 Markov E=    -399.8138672     t=    43976.2
Qu      12150 E=     -394.4013547164 steps=  533 RMS= 0.91748E-03 Markov E=    -400.1452153     t=    43977.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench   12151  did not converge
Qu      12151 E=  1454353.0605758120 steps=10000 RMS=  8.0715     Markov E=    -400.1452153     t=    44023.4
Qu      12152 E=     -400.1535267404 steps=  471 RMS= 0.93480E-03 Markov E=    -400.1452153     t=    44024.8
Qu      12153 E=     -399.9442534363 steps=  405 RMS= 0.98182E-03 Markov E=    -400.1535267     t=    44026.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12154  did not converge
Qu      12154 E=     -397.4737208580 steps=  993 RMS= 0.25127E-01 Markov E=    -399.9442534     t=    44029.7
Qu      12155 E=     -401.3047181333 steps=  683 RMS= 0.85452E-03 Markov E=    -399.9442534     t=    44032.1
Qu      12156 E=     -397.2610137728 steps=  603 RMS= 0.92511E-03 Markov E=    -401.3047181     t=    44034.0
Qu      12157 E=     -401.3047105815 steps=  399 RMS= 0.96860E-03 Markov E=    -401.3047181     t=    44035.2
Qu      12158 E=     -387.5491176619 steps=  499 RMS= 0.98053E-03 Markov E=    -401.3047106     t=    44036.6
Qu      12159 E=     -396.8356800445 steps=  542 RMS= 0.81214E-03 Markov E=    -401.3047106     t=    44038.3
Qu      12160 E=     -392.6917813307 steps=  686 RMS= 0.84096E-03 Markov E=    -401.3047106     t=    44040.6
Qu      12161 E=     -385.7341498780 steps=  726 RMS= 0.95420E-03 Markov E=    -401.3047106     t=    44043.1
Qu      12162 E=     -394.4037986557 steps=  631 RMS= 0.84990E-03 Markov E=    -401.3047106     t=    44045.1
Qu      12163 E=     -399.2912672115 steps=  518 RMS= 0.93353E-03 Markov E=    -401.3047106     t=    44046.7
Qu      12164 E=     -397.9800891733 steps=  769 RMS= 0.91771E-03 Markov E=    -399.2912672     t=    44049.4
Qu      12165 E=     -388.7425898092 steps=  706 RMS= 0.81857E-03 Markov E=    -399.2912672     t=    44051.8
Qu      12166 E=     -402.1234277285 steps=  421 RMS= 0.96356E-03 Markov E=    -399.2912672     t=    44053.0
Qu      12167 E=     -402.1335294060 steps=  761 RMS= 0.80018E-03 Markov E=    -402.1234277     t=    44055.7
Qu      12168 E=     -391.7722768575 steps=  798 RMS= 0.98341E-03 Markov E=    -402.1335294     t=    44058.4
Qu      12169 E=     -398.0306569436 steps=  667 RMS= 0.90117E-03 Markov E=    -402.1335294     t=    44060.7
Qu      12170 E=     -388.0842486549 steps=  636 RMS= 0.83598E-03 Markov E=    -402.1335294     t=    44062.8
Qu      12171 E=     -402.1234312651 steps=  381 RMS= 0.96789E-03 Markov E=    -402.1335294     t=    44063.8
Qu      12172 E=     -395.1835320340 steps=  636 RMS= 0.92562E-03 Markov E=    -402.1234313     t=    44066.0
Qu      12173 E=     -402.1234055772 steps=  360 RMS= 0.99371E-03 Markov E=    -402.1234313     t=    44067.0
Qu      12174 E=     -389.0286415105 steps=  469 RMS= 0.84760E-03 Markov E=    -402.1234056     t=    44068.3
Qu      12175 E=     -394.5420443907 steps=  962 RMS= 0.69449E-03 Markov E=    -402.1234056     t=    44071.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12176  did not converge
Qu      12176 E=     -387.6759730314 steps=  993 RMS= 0.15792     Markov E=    -402.1234056     t=    44075.5
Qu      12177 E=     -399.9840089333 steps=  661 RMS= 0.85400E-03 Markov E=    -402.1234056     t=    44077.8
Qu      12178 E=     -399.7573525735 steps=  471 RMS= 0.97861E-03 Markov E=    -399.9840089     t=    44079.2
Qu      12179 E=     -397.7996824768 steps=  699 RMS= 0.96038E-03 Markov E=    -399.7573526     t=    44081.6
Qu      12180 E=     -397.7996727089 steps=  300 RMS= 0.88658E-03 Markov E=    -397.7996825     t=    44082.3
Qu      12181 E=     -389.4927539779 steps=  762 RMS= 0.84931E-03 Markov E=    -397.7996727     t=    44084.9
Qu      12182 E=     -390.4832809064 steps=  540 RMS= 0.93051E-03 Markov E=    -397.7996727     t=    44086.6
Qu      12183 E=     -394.9258842551 steps=  816 RMS= 0.86959E-03 Markov E=    -397.7996727     t=    44089.4
WARNING - Quench   12184  did not converge
Qu      12184 E=  1044790.6045431450 steps=10000 RMS= 0.65296     Markov E=    -397.7996727     t=    44135.0
Qu      12185 E=     -392.4502146277 steps=  726 RMS= 0.90649E-03 Markov E=    -397.7996727     t=    44137.5
Qu      12186 E=     -378.9268716361 steps=  723 RMS= 0.88774E-03 Markov E=    -397.7996727     t=    44140.0
Qu      12187 E=     -389.1597704343 steps=  704 RMS= 0.77732E-03 Markov E=    -397.7996727     t=    44142.4
Qu      12188 E=     -387.6586222318 steps=  654 RMS= 0.66087E-03 Markov E=    -397.7996727     t=    44144.6
Qu      12189 E=     -385.4647259820 steps=  486 RMS= 0.97740E-03 Markov E=    -387.6586222     t=    44146.0
Qu      12190 E=     -385.7771254000 steps=  826 RMS= 0.85303E-03 Markov E=    -387.6586222     t=    44148.9
Qu      12191 E=     -396.3698527549 steps=  733 RMS= 0.83530E-03 Markov E=    -387.6586222     t=    44151.5
Qu      12192 E=     -396.3675040811 steps=  489 RMS= 0.91269E-03 Markov E=    -396.3698528     t=    44153.0
Qu      12193 E=     -380.5865447900 steps=  527 RMS= 0.77258E-03 Markov E=    -396.3675041     t=    44154.7
Qu      12194 E=     -396.3674826933 steps=  413 RMS= 0.87422E-03 Markov E=    -396.3675041     t=    44155.9
Qu      12195 E=     -394.3820993871 steps=  674 RMS= 0.93242E-03 Markov E=    -396.3674827     t=    44158.2
Qu      12196 E=     -389.4461418649 steps=  714 RMS= 0.94161E-03 Markov E=    -394.3820994     t=    44160.7
Qu      12197 E=     -375.8462985422 steps=  949 RMS= 0.72289E-03 Markov E=    -394.3820994     t=    44163.9
Qu      12198 E=     -396.6369362823 steps=  919 RMS= 0.83442E-03 Markov E=    -394.3820994     t=    44167.4
Qu      12199 E=     -381.6083742955 steps=  765 RMS= 0.82425E-03 Markov E=    -396.6369363     t=    44170.0
Qu      12200 E=     -393.1839086223 steps=  650 RMS= 0.98747E-03 Markov E=    -396.6369363     t=    44172.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      12201 E=     -401.0732653957 steps=  757 RMS= 0.81494E-03 Markov E=    -396.6369363     t=    44174.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12202  did not converge
Qu      12202 E=   971441.8310477717 steps= 9949 RMS= 0.21291E-01 Markov E=    -401.0732654     t=    44220.3
Qu      12203 E=     -401.0687678308 steps=  472 RMS= 0.82362E-03 Markov E=    -401.0732654     t=    44221.7
Qu      12204 E=     -392.5262081507 steps=  906 RMS= 0.87316E-03 Markov E=    -401.0687678     t=    44225.1
Qu      12205 E=     -392.5037854227 steps=  594 RMS= 0.81185E-03 Markov E=    -401.0687678     t=    44227.0
Qu      12206 E=     -394.3046885653 steps=  486 RMS= 0.99870E-03 Markov E=    -401.0687678     t=    44228.5
Qu      12207 E=     -388.0080920798 steps=  590 RMS= 0.71788E-03 Markov E=    -401.0687678     t=    44230.4
Qu      12208 E=     -397.0026630592 steps=  529 RMS= 0.83908E-03 Markov E=    -401.0687678     t=    44232.1
Qu      12209 E=     -383.9550157887 steps=  652 RMS= 0.94462E-03 Markov E=    -401.0687678     t=    44234.3
Qu      12210 E=     -399.3008509600 steps=  526 RMS= 0.56009E-03 Markov E=    -401.0687678     t=    44236.0
Qu      12211 E=     -390.8950414586 steps=  608 RMS= 0.99293E-03 Markov E=    -399.3008510     t=    44237.9
Qu      12212 E=     -399.3008138372 steps=  423 RMS= 0.89947E-03 Markov E=    -399.3008510     t=    44239.1
Qu      12213 E=     -391.1047005188 steps=  454 RMS= 0.96946E-03 Markov E=    -399.3008138     t=    44240.4
Qu      12214 E=     -395.9620454087 steps=  675 RMS= 0.85727E-03 Markov E=    -399.3008138     t=    44242.7
Qu      12215 E=     -391.1809026881 steps=  675 RMS= 0.82643E-03 Markov E=    -399.3008138     t=    44245.0
Qu      12216 E=     -401.0589054768 steps=  635 RMS= 0.67938E-03 Markov E=    -399.3008138     t=    44247.1
Qu      12217 E=     -387.8923517668 steps=  814 RMS= 0.97072E-03 Markov E=    -401.0589055     t=    44250.0
Qu      12218 E=     3322.4384192181 steps=  496 RMS= 0.97073E-03 Markov E=    -401.0589055     t=    44251.5
Qu      12219 E=     -397.0004503727 steps=  677 RMS= 0.86342E-03 Markov E=    -401.0589055     t=    44253.8
WARNING - Quench   12220  did not converge
Qu      12220 E=   431502.1273282095 steps=10000 RMS= 0.26359     Markov E=    -401.0589055     t=    44297.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12221  did not converge
Qu      12221 E=   426676.5982262734 steps= 9643 RMS= 0.48600E-02 Markov E=    -401.0589055     t=    44341.5
Qu      12222 E=     -394.3046900379 steps=  454 RMS= 0.87571E-03 Markov E=    -401.0589055     t=    44342.8
Qu      12223 E=     -388.0411588979 steps=  724 RMS= 0.93450E-03 Markov E=    -401.0589055     t=    44345.3
Qu      12224 E=     -397.0026619031 steps=  419 RMS= 0.98421E-03 Markov E=    -401.0589055     t=    44346.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12225  did not converge
Qu      12225 E=   429924.2697584901 steps= 7477 RMS= 0.10447E-01 Markov E=    -401.0589055     t=    44380.3
WARNING - Quench   12226  did not converge
Qu      12226 E=  1015975.8625752660 steps=10000 RMS=  1.3350     Markov E=    -401.0589055     t=    44427.3
Qu      12227 E=     -390.2253866198 steps=  813 RMS= 0.71506E-03 Markov E=    -401.0589055     t=    44430.3
Qu      12228 E=     -388.9565202525 steps=  514 RMS= 0.89110E-03 Markov E=    -401.0589055     t=    44431.9
Qu      12229 E=     -399.1705996216 steps=  530 RMS= 0.71972E-03 Markov E=    -401.0589055     t=    44433.6
Qu      12230 E=     -388.2225932020 steps=  867 RMS= 0.76882E-03 Markov E=    -399.1705996     t=    44436.7
Qu      12231 E=     -390.6227068587 steps=  838 RMS= 0.92071E-03 Markov E=    -399.1705996     t=    44439.7
Qu      12232 E=     -399.1706132534 steps=  425 RMS= 0.84642E-03 Markov E=    -399.1705996     t=    44440.9
Qu      12233 E=     -385.1783317010 steps=  777 RMS= 0.67301E-03 Markov E=    -399.1706133     t=    44443.8
Qu      12234 E=     -398.7925781951 steps=  367 RMS= 0.89633E-03 Markov E=    -399.1706133     t=    44444.8
Qu      12235 E=     -383.1282727959 steps=  825 RMS= 0.78629E-03 Markov E=    -398.7925782     t=    44447.7
Qu      12236 E=     -383.6400413304 steps=  543 RMS= 0.90698E-03 Markov E=    -398.7925782     t=    44449.4
Qu      12237 E=     -393.5637112942 steps=  371 RMS= 0.74544E-03 Markov E=    -398.7925782     t=    44450.5
Qu      12238 E=     -398.7926010097 steps=  327 RMS= 0.88885E-03 Markov E=    -398.7925782     t=    44451.3
Qu      12239 E=     -374.5014992071 steps=  617 RMS= 0.84210E-03 Markov E=    -398.7926010     t=    44453.3
Qu      12240 E=     -398.7926181478 steps=  458 RMS= 0.92886E-03 Markov E=    -398.7926010     t=    44454.7
Qu      12241 E=     -398.7926162575 steps=  398 RMS= 0.99253E-03 Markov E=    -398.7926181     t=    44455.8
Qu      12242 E=     -386.4790303215 steps=  498 RMS= 0.98836E-03 Markov E=    -398.7926163     t=    44457.4
Qu      12243 E=     -389.5262130393 steps=  772 RMS= 0.52156E-03 Markov E=    -398.7926163     t=    44460.1
Qu      12244 E=     -398.7926043215 steps=  363 RMS= 0.99744E-03 Markov E=    -398.7926163     t=    44461.1
Qu      12245 E=     -369.8901622818 steps=  976 RMS= 0.89645E-03 Markov E=    -398.7926043     t=    44464.8
WARNING - Quench   12246  did not converge
Qu      12246 E=   969670.7519334278 steps=10000 RMS=  3.9930     Markov E=    -398.7926043     t=    44507.9
Qu      12247 E=     2928.4116029915 steps=  585 RMS= 0.98645E-03 Markov E=    -398.7926043     t=    44509.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12248  did not converge
Qu      12248 E=   971440.7562661617 steps= 8991 RMS= 0.30989E-01 Markov E=    -398.7926043     t=    44552.2
Qu      12249 E=     -394.5433254577 steps=  877 RMS= 0.85172E-03 Markov E=    -398.7926043     t=    44555.4
Qu      12250 E=     -397.5105275702 steps=  571 RMS= 0.94010E-03 Markov E=    -398.7926043     t=    44557.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      12251 E=     -387.9711009084 steps=  619 RMS= 0.92538E-03 Markov E=    -397.5105276     t=    44559.4
Qu      12252 E=     -397.1372161526 steps=  348 RMS= 0.91048E-03 Markov E=    -397.5105276     t=    44560.3
Qu      12253 E=     -388.5630407063 steps=  608 RMS= 0.95286E-03 Markov E=    -397.1372162     t=    44562.4
Qu      12254 E=     -396.2662626072 steps=  441 RMS= 0.73653E-03 Markov E=    -397.1372162     t=    44563.6
Qu      12255 E=     -391.6809503540 steps=  500 RMS= 0.94264E-03 Markov E=    -397.1372162     t=    44565.2
Qu      12256 E=     -388.5630205762 steps=  638 RMS= 0.97086E-03 Markov E=    -397.1372162     t=    44567.3
Qu      12257 E=     -387.2972134242 steps=  792 RMS= 0.99264E-03 Markov E=    -397.1372162     t=    44570.2
Qu      12258 E=     -388.5630076029 steps=  566 RMS= 0.93702E-03 Markov E=    -397.1372162     t=    44572.1
Qu      12259 E=     -398.5968233499 steps=  387 RMS= 0.86697E-03 Markov E=    -397.1372162     t=    44573.2
Qu      12260 E=     -391.6567637237 steps=  393 RMS= 0.97035E-03 Markov E=    -398.5968233     t=    44574.2
Qu      12261 E=     -391.7566231442 steps=  775 RMS= 0.92382E-03 Markov E=    -398.5968233     t=    44577.0
Qu      12262 E=     -397.1372198973 steps=  751 RMS= 0.57546E-03 Markov E=    -398.5968233     t=    44579.7
Qu      12263 E=     -398.5968273805 steps=  416 RMS= 0.63315E-03 Markov E=    -398.5968233     t=    44580.9
Qu      12264 E=     -398.5968086181 steps=  357 RMS= 0.90167E-03 Markov E=    -398.5968274     t=    44581.9
Qu      12265 E=     -398.5967793469 steps=  356 RMS= 0.90036E-03 Markov E=    -398.5968086     t=    44582.9
Qu      12266 E=     -380.7505382386 steps=  691 RMS= 0.90734E-03 Markov E=    -398.5967793     t=    44585.4
Qu      12267 E=     -390.6533207687 steps=  464 RMS= 0.73707E-03 Markov E=    -398.5967793     t=    44586.8
Qu      12268 E=     -386.2426893680 steps=  665 RMS= 0.98532E-03 Markov E=    -398.5967793     t=    44589.1
Qu      12269 E=     -391.4819941050 steps=  738 RMS= 0.96647E-03 Markov E=    -398.5967793     t=    44591.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12270  did not converge
Qu      12270 E=     -386.2476357240 steps=  981 RMS= 0.28970E-02 Markov E=    -398.5967793     t=    44595.5
Qu      12271 E=     -395.0256438349 steps=  415 RMS= 0.94510E-03 Markov E=    -398.5967793     t=    44596.7
Qu      12272 E=     -390.6196784925 steps=  788 RMS= 0.87416E-03 Markov E=    -395.0256438     t=    44599.5
Qu      12273 E=     -389.9700259005 steps=  763 RMS= 0.95883E-03 Markov E=    -395.0256438     t=    44602.2
Qu      12274 E=     -390.5702341680 steps=  493 RMS= 0.91846E-03 Markov E=    -395.0256438     t=    44603.7
Qu      12275 E=     -395.4480867666 steps=  452 RMS= 0.99054E-03 Markov E=    -395.0256438     t=    44605.0
Qu      12276 E=     -395.7984107534 steps=  684 RMS= 0.91667E-03 Markov E=    -395.4480868     t=    44607.4
Qu      12277 E=     -390.3729816042 steps=  584 RMS= 0.76809E-03 Markov E=    -395.7984108     t=    44609.3
Qu      12278 E=     -385.2062036182 steps=  493 RMS= 0.80723E-03 Markov E=    -395.7984108     t=    44610.8
Qu      12279 E=     -395.7984031864 steps=  409 RMS= 0.96516E-03 Markov E=    -395.7984108     t=    44612.0
Qu      12280 E=     -396.7518239231 steps=  704 RMS= 0.99864E-03 Markov E=    -395.7984032     t=    44614.4
Qu      12281 E=     -396.7516983193 steps=  706 RMS= 0.88857E-03 Markov E=    -396.7518239     t=    44616.8
Qu      12282 E=     -382.0547338011 steps=  775 RMS= 0.93466E-03 Markov E=    -396.7516983     t=    44619.5
Qu      12283 E=     -398.5766707996 steps=  404 RMS= 0.89842E-03 Markov E=    -396.7516983     t=    44620.6
Qu      12284 E=     -396.7517152705 steps=  398 RMS= 0.89493E-03 Markov E=    -398.5766708     t=    44621.7
Qu      12285 E=     -398.5766820775 steps=  560 RMS= 0.78809E-03 Markov E=    -398.5766708     t=    44623.5
Qu      12286 E=     -385.0433052773 steps=  927 RMS= 0.78829E-03 Markov E=    -398.5766821     t=    44626.9
Qu      12287 E=     -386.5758835968 steps=  573 RMS= 0.97463E-03 Markov E=    -398.5766821     t=    44628.8
Qu      12288 E=     -396.7518088896 steps=  450 RMS= 0.98424E-03 Markov E=    -398.5766821     t=    44630.1
Qu      12289 E=     -400.9158939739 steps=  754 RMS= 0.82909E-03 Markov E=    -396.7518089     t=    44632.7
Qu      12290 E=     -398.5766624672 steps=  752 RMS= 0.95260E-03 Markov E=    -400.9158940     t=    44635.3
Qu      12291 E=     -394.3451395315 steps=  458 RMS= 0.97865E-03 Markov E=    -398.5766625     t=    44636.7
Qu      12292 E=     -398.5777443035 steps=  613 RMS= 0.95737E-03 Markov E=    -398.5766625     t=    44638.6
Qu      12293 E=     -393.7186020054 steps=  463 RMS= 0.95316E-03 Markov E=    -398.5777443     t=    44639.9
Qu      12294 E=     -388.6664833482 steps=  700 RMS= 0.93913E-03 Markov E=    -398.5777443     t=    44642.3
Qu      12295 E=   159566.8293502576 steps= 4858 RMS= 0.97374E-03 Markov E=    -398.5777443     t=    44664.0
Qu      12296 E=     -392.7437328089 steps=  682 RMS= 0.95771E-03 Markov E=    -398.5777443     t=    44666.4
Qu      12297 E=     -384.9126507441 steps=  695 RMS= 0.99321E-03 Markov E=    -398.5777443     t=    44668.7
Qu      12298 E=     -397.9705860335 steps=  716 RMS= 0.77465E-03 Markov E=    -398.5777443     t=    44671.2
Qu      12299 E=     -397.9600514214 steps=  617 RMS= 0.92467E-03 Markov E=    -397.9705860     t=    44673.2
Qu      12300 E=     -392.1470045217 steps=  384 RMS= 0.98372E-03 Markov E=    -397.9600514     t=    44674.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      12301 E=     -387.6198723807 steps=  718 RMS= 0.97086E-03 Markov E=    -397.9600514     t=    44676.9
Qu      12302 E=     -389.2861764479 steps=  815 RMS= 0.86061E-03 Markov E=    -397.9600514     t=    44679.8
Qu      12303 E=     2090.4296431927 steps=  511 RMS= 0.68318E-03 Markov E=    -397.9600514     t=    44681.4
Qu      12304 E=     -384.8036769574 steps=  715 RMS= 0.76808E-03 Markov E=    -397.9600514     t=    44683.9
Qu      12305 E=     -404.0523987961 steps=  432 RMS= 0.94462E-03 Markov E=    -397.9600514     t=    44685.1
Qu      12306 E=     -390.3083215159 steps=  582 RMS= 0.91646E-03 Markov E=    -404.0523988     t=    44686.9
Qu      12307 E=     6656.2587452029 steps= 1111 RMS= 0.69382E-03 Markov E=    -404.0523988     t=    44691.0
Qu      12308 E=     -386.8112489399 steps=  654 RMS= 0.89497E-03 Markov E=    -404.0523988     t=    44693.2
Qu      12309 E=     3280.0586062226 steps=  923 RMS= 0.77399E-03 Markov E=    -404.0523988     t=    44696.6
Qu      12310 E=     -404.4606044744 steps=  466 RMS= 0.75131E-03 Markov E=    -404.0523988     t=    44697.9
WARNING - Quench   12311  did not converge
Qu      12311 E=   971357.7866886467 steps=10000 RMS= 0.64145     Markov E=    -404.4606045     t=    44741.7
Qu      12312 E=     -389.1399171715 steps=  856 RMS= 0.82053E-03 Markov E=    -404.4606045     t=    44744.7
Qu      12313 E=     2989.6622442172 steps=  971 RMS= 0.76582E-03 Markov E=    -404.4606045     t=    44748.2
Qu      12314 E=     -381.1137872531 steps=  984 RMS= 0.70219E-03 Markov E=    -404.4606045     t=    44751.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12315  did not converge
Qu      12315 E=   414864.2471361685 steps= 6949 RMS= 0.73981E-02 Markov E=    -404.4606045     t=    44783.0
Qu      12316 E=     -403.8948235810 steps=  363 RMS= 0.96055E-03 Markov E=    -404.4606045     t=    44784.0
Qu      12317 E=     -391.9910530882 steps=  802 RMS= 0.98822E-03 Markov E=    -403.8948236     t=    44786.8
Qu      12318 E=     -383.2285770967 steps=  835 RMS= 0.85364E-03 Markov E=    -403.8948236     t=    44789.7
Qu      12319 E=     -385.4709226998 steps= 1207 RMS= 0.96760E-03 Markov E=    -403.8948236     t=    44794.4
Qu      12320 E=     -397.9253375007 steps=  611 RMS= 0.68744E-03 Markov E=    -403.8948236     t=    44796.4
Qu      12321 E=     -387.7281468374 steps=  484 RMS= 0.97779E-03 Markov E=    -403.8948236     t=    44797.8
Qu      12322 E=     -391.4524615013 steps=  750 RMS= 0.86923E-03 Markov E=    -403.8948236     t=    44800.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12323  did not converge
Qu      12323 E=   401909.5963891877 steps= 6460 RMS= 0.76846E-02 Markov E=    -403.8948236     t=    44829.8
Qu      12324 E=     -398.8152493787 steps=  688 RMS= 0.57981E-03 Markov E=    -403.8948236     t=    44832.2
Qu      12325 E=     -398.8152391751 steps=  434 RMS= 0.91799E-03 Markov E=    -403.8948236     t=    44833.4
Qu      12326 E=     -393.1565752908 steps=  902 RMS= 0.89317E-03 Markov E=    -403.8948236     t=    44836.6
Qu      12327 E=     -399.5766708193 steps=  990 RMS= 0.70038E-03 Markov E=    -403.8948236     t=    44840.3
Qu      12328 E=     -388.7788575032 steps=  608 RMS= 0.89739E-03 Markov E=    -403.8948236     t=    44842.3
Qu      12329 E=     -396.6170001709 steps=  910 RMS= 0.95170E-03 Markov E=    -403.8948236     t=    44845.6
Qu      12330 E=     -385.1015874444 steps=  618 RMS= 0.93670E-03 Markov E=    -403.8948236     t=    44847.6
Qu      12331 E=     -398.8152187500 steps=  652 RMS= 0.94618E-03 Markov E=    -403.8948236     t=    44849.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12332  did not converge
Qu      12332 E=     -392.9882429224 steps=  994 RMS= 0.32389E-02 Markov E=    -403.8948236     t=    44853.6
Qu      12333 E=     -393.6068382774 steps=  851 RMS= 0.86397E-03 Markov E=    -403.8948236     t=    44856.6
Qu      12334 E=     -388.6158967629 steps=  724 RMS= 0.85793E-03 Markov E=    -403.8948236     t=    44859.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12335  did not converge
Qu      12335 E=     -381.9770449997 steps=  993 RMS= 0.41427E+10 Markov E=    -403.8948236     t=    44862.7
Qu      12336 E=     -395.3567004438 steps=  537 RMS= 0.57319E-03 Markov E=    -403.8948236     t=    44864.4
WARNING - Quench   12337  did not converge
Qu      12337 E=  1027844.1713276430 steps=10000 RMS= 0.16533     Markov E=    -403.8948236     t=    44910.3
Qu      12338 E=     -381.6150683938 steps=  610 RMS= 0.90270E-03 Markov E=    -403.8948236     t=    44912.3
Qu      12339 E=     -385.9953646603 steps=  827 RMS= 0.95330E-03 Markov E=    -403.8948236     t=    44915.2
Qu      12340 E=     -392.9704418025 steps=  880 RMS= 0.83347E-03 Markov E=    -403.8948236     t=    44918.3
Qu      12341 E=     -403.9248823380 steps=  747 RMS= 0.75109E-03 Markov E=    -403.8948236     t=    44921.0
Qu      12342 E=     -398.7000950977 steps=  707 RMS= 0.95801E-03 Markov E=    -403.9248823     t=    44923.4
Qu      12343 E=     -393.9336185397 steps=  792 RMS= 0.79395E-03 Markov E=    -403.9248823     t=    44926.2
WARNING - Quench   12344  did not converge
Qu      12344 E=   971360.5304408852 steps=10000 RMS=  1.0641     Markov E=    -403.9248823     t=    44970.9
Qu      12345 E=     -398.8152416856 steps=  582 RMS= 0.80140E-03 Markov E=    -403.9248823     t=    44972.8
Qu      12346 E=     -398.8155720900 steps=  727 RMS= 0.98154E-03 Markov E=    -403.9248823     t=    44975.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12347  did not converge
Qu      12347 E=     -391.1963740575 steps=  993 RMS= 0.16743E-02 Markov E=    -403.9248823     t=    44979.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12348  did not converge
Qu      12348 E=     -386.7320576306 steps=  996 RMS= 0.19415E-01 Markov E=    -403.9248823     t=    44982.8
Qu      12349 E=     -390.9769109878 steps=  695 RMS= 0.99497E-03 Markov E=    -403.9248823     t=    44985.1
Qu      12350 E=     -402.6607474762 steps=  492 RMS= 0.98828E-03 Markov E=    -403.9248823     t=    44986.5
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      12351 E=     -375.9592426635 steps=  609 RMS= 0.93065E-03 Markov E=    -403.9248823     t=    44988.5
Qu      12352 E=     -367.8586250116 steps= 1018 RMS= 0.80456E-03 Markov E=    -403.9248823     t=    44992.3
Qu      12353 E=     -394.0972562915 steps=  791 RMS= 0.92675E-03 Markov E=    -403.9248823     t=    44995.1
Qu      12354 E=     -386.6168291091 steps=  632 RMS= 0.73059E-03 Markov E=    -403.9248823     t=    44997.2
Qu      12355 E=     -398.8152012647 steps=  679 RMS= 0.98190E-03 Markov E=    -403.9248823     t=    44999.5
Qu      12356 E=     2110.2825824282 steps=  654 RMS= 0.68601E-03 Markov E=    -403.9248823     t=    45001.7
Qu      12357 E=     -392.5119232373 steps=  712 RMS= 0.66674E-03 Markov E=    -403.9248823     t=    45004.1
Qu      12358 E=     -398.8152342093 steps=  635 RMS= 0.95275E-03 Markov E=    -403.9248823     t=    45006.2
Qu      12359 E=     -386.5185221318 steps=  574 RMS= 0.53591E-03 Markov E=    -403.9248823     t=    45008.1
Qu      12360 E=     -381.6191439530 steps=  549 RMS= 0.97129E-03 Markov E=    -403.9248823     t=    45009.8
Qu      12361 E=     -394.0526563011 steps=  715 RMS= 0.92295E-03 Markov E=    -403.9248823     t=    45012.2
Qu      12362 E=     -390.4329836199 steps=  632 RMS= 0.78963E-03 Markov E=    -403.9248823     t=    45014.2
Qu      12363 E=     -398.8152146236 steps=  702 RMS= 0.87357E-03 Markov E=    -403.9248823     t=    45016.7
Qu      12364 E=     -381.7994021311 steps=  660 RMS= 0.94282E-03 Markov E=    -403.9248823     t=    45018.8
Qu      12365 E=     -391.0808888880 steps=  944 RMS= 0.72611E-03 Markov E=    -403.9248823     t=    45022.1
Qu      12366 E=     -394.6009978585 steps= 1099 RMS= 0.84582E-03 Markov E=    -403.9248823     t=    45026.3
Qu      12367 E=     -380.4631152531 steps=  627 RMS= 0.89169E-03 Markov E=    -403.9248823     t=    45028.2
Qu      12368 E=     -397.9254156800 steps=  648 RMS= 0.48710E-03 Markov E=    -403.9248823     t=    45030.4
Qu      12369 E=     -393.2306863116 steps=  982 RMS= 0.92961E-03 Markov E=    -403.9248823     t=    45033.9
Qu      12370 E=     -403.8954685188 steps=  908 RMS= 0.83670E-03 Markov E=    -403.9248823     t=    45037.2
Qu      12371 E=     -389.9186729806 steps=  862 RMS= 0.58971E-03 Markov E=    -403.8954685     t=    45040.2
Qu      12372 E=     -385.0762838134 steps=  661 RMS= 0.98014E-03 Markov E=    -403.8954685     t=    45042.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12373  did not converge
Qu      12373 E=   418587.9457350046 steps= 6701 RMS= 0.25189E-02 Markov E=    -403.8954685     t=    45072.3
Qu      12374 E=     -380.0713100431 steps=  652 RMS= 0.94697E-03 Markov E=    -403.8954685     t=    45074.4
Qu      12375 E=     -403.8948516759 steps=  427 RMS= 0.89969E-03 Markov E=    -403.8954685     t=    45075.6
Qu      12376 E=     -391.4524683111 steps=  719 RMS= 0.64402E-03 Markov E=    -403.8948517     t=    45078.0
Qu      12377 E=     -390.3956850185 steps=  696 RMS= 0.82370E-03 Markov E=    -403.8948517     t=    45080.4
Qu      12378 E=     -397.2165533196 steps=  606 RMS= 0.86717E-03 Markov E=    -403.8948517     t=    45082.3
Qu      12379 E=     -390.1976031815 steps=  974 RMS= 0.73478E-03 Markov E=    -403.8948517     t=    45085.9
Qu      12380 E=     -397.2798642149 steps=  935 RMS= 0.94285E-03 Markov E=    -403.8948517     t=    45089.3
Qu      12381 E=   147607.4018352735 steps= 4319 RMS= 0.97332E-03 Markov E=    -403.8948517     t=    45108.2
Qu      12382 E=     -388.6819774104 steps=  920 RMS= 0.85273E-03 Markov E=    -403.8948517     t=    45111.4
Qu      12383 E=     -389.9126496432 steps=  840 RMS= 0.84541E-03 Markov E=    -403.8948517     t=    45114.4
Qu      12384 E=     -403.8948455998 steps=  491 RMS= 0.99946E-03 Markov E=    -403.8948517     t=    45115.8
Qu      12385 E=     -403.8948381723 steps=  364 RMS= 0.93043E-03 Markov E=    -403.8948456     t=    45116.7
Qu      12386 E=     -403.8948390235 steps=  686 RMS= 0.99371E-03 Markov E=    -403.8948382     t=    45119.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12387  did not converge
Qu      12387 E=   418587.9458876488 steps= 7364 RMS= 0.34565E-02 Markov E=    -403.8948390     t=    45151.7
Qu      12388 E=     -403.8948240638 steps=  426 RMS= 0.81973E-03 Markov E=    -403.8948390     t=    45152.9
Qu      12389 E=     3261.8991823904 steps=  781 RMS= 0.73449E-03 Markov E=    -403.8948241     t=    45155.7
Qu      12390 E=     -393.0821368384 steps=  583 RMS= 0.93673E-03 Markov E=    -403.8948241     t=    45157.6
Qu      12391 E=     -394.0882417987 steps=  442 RMS= 0.98294E-03 Markov E=    -403.8948241     t=    45158.8
Qu      12392 E=     -390.6555993813 steps=  906 RMS= 0.96337E-03 Markov E=    -403.8948241     t=    45162.0
Qu      12393 E=     -388.1909185463 steps=  797 RMS= 0.69439E-03 Markov E=    -403.8948241     t=    45164.6
Qu      12394 E=     -378.0247415740 steps=  903 RMS= 0.90034E-03 Markov E=    -403.8948241     t=    45167.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12395  did not converge
Qu      12395 E=   405177.9220752766 steps= 9090 RMS= 0.12979E-02 Markov E=    -403.8948241     t=    45207.5
Qu      12396 E=     -393.9074897309 steps=  615 RMS= 0.95635E-03 Markov E=    -403.8948241     t=    45209.5
Qu      12397 E=     -387.4202494342 steps=  717 RMS= 0.97605E-03 Markov E=    -403.8948241     t=    45211.9
Qu      12398 E=     -401.7969901669 steps=  759 RMS= 0.79747E-03 Markov E=    -403.8948241     t=    45214.5
Qu      12399 E=     3276.5396430732 steps=  833 RMS= 0.81627E-03 Markov E=    -403.8948241     t=    45217.4
Qu      12400 E=     -389.6313689284 steps=  946 RMS= 0.96551E-03 Markov E=    -403.8948241     t=    45220.6
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      12401 E=     -385.0991884745 steps=  682 RMS= 0.87400E-03 Markov E=    -403.8948241     t=    45222.8
Qu      12402 E=     -391.4524405395 steps=  832 RMS= 0.89195E-03 Markov E=    -403.8948241     t=    45225.7
Qu      12403 E=     -401.7218970814 steps=  836 RMS= 0.90944E-03 Markov E=    -403.8948241     t=    45228.6
Qu      12404 E=     -390.5521146059 steps=  666 RMS= 0.64784E-03 Markov E=    -403.8948241     t=    45230.8
Qu      12405 E=     -398.8152402605 steps=  439 RMS= 0.89009E-03 Markov E=    -403.8948241     t=    45232.1
Qu      12406 E=     -388.8542674497 steps=  693 RMS= 0.98780E-03 Markov E=    -398.8152403     t=    45234.3
Qu      12407 E=     -398.8152426673 steps=  397 RMS= 0.87616E-03 Markov E=    -398.8152403     t=    45235.4
Qu      12408 E=     -393.9075154080 steps=  574 RMS= 0.83242E-03 Markov E=    -398.8152427     t=    45237.3
Qu      12409 E=     -386.9764289502 steps=  645 RMS= 0.78965E-03 Markov E=    -398.8152427     t=    45239.4
Qu      12410 E=     -398.8152308490 steps=  386 RMS= 0.99339E-03 Markov E=    -398.8152427     t=    45240.4
Qu      12411 E=     -385.5383525778 steps=  939 RMS= 0.65822E-03 Markov E=    -398.8152308     t=    45243.8
Qu      12412 E=     2985.2891714999 steps=  654 RMS= 0.93202E-03 Markov E=    -398.8152308     t=    45245.9
Qu      12413 E=     -393.9074190060 steps=  490 RMS= 0.74801E-03 Markov E=    -398.8152308     t=    45247.4
Qu      12414 E=     -403.8948542232 steps=  413 RMS= 0.88114E-03 Markov E=    -398.8152308     t=    45248.5
Qu      12415 E=     -395.9228948331 steps=  593 RMS= 0.80109E-03 Markov E=    -403.8948542     t=    45250.5
Qu      12416 E=     -389.3509272922 steps=  916 RMS= 0.68721E-03 Markov E=    -403.8948542     t=    45253.7
Qu      12417 E=     -391.9135466152 steps=  538 RMS= 0.84663E-03 Markov E=    -403.8948542     t=    45255.4
Qu      12418 E=     -389.2537927294 steps=  564 RMS= 0.84548E-03 Markov E=    -403.8948542     t=    45257.1
Qu      12419 E=     -393.7557839806 steps=  433 RMS= 0.89525E-03 Markov E=    -403.8948542     t=    45258.3
Qu      12420 E=     -399.0184997906 steps=  548 RMS= 0.99558E-03 Markov E=    -403.8948542     t=    45260.0
Qu      12421 E=     -381.4672911173 steps=  710 RMS= 0.96061E-03 Markov E=    -403.8948542     t=    45262.4
Qu      12422 E=     -401.8105729907 steps=  505 RMS= 0.83816E-03 Markov E=    -403.8948542     t=    45263.9
Qu      12423 E=     -395.5889608214 steps=  455 RMS= 0.89279E-03 Markov E=    -401.8105730     t=    45265.1
Qu      12424 E=     -401.8773170222 steps=  375 RMS= 0.89155E-03 Markov E=    -401.8105730     t=    45266.1
Qu      12425 E=     -381.8822219675 steps=  628 RMS= 0.90024E-03 Markov E=    -401.8773170     t=    45268.1
Qu      12426 E=     -401.8772891458 steps=  372 RMS= 0.92841E-03 Markov E=    -401.8773170     t=    45269.1
Qu      12427 E=     -401.7969638220 steps=  459 RMS= 0.97901E-03 Markov E=    -401.8772891     t=    45270.4
Qu      12428 E=     -389.9975499304 steps=  789 RMS= 0.58376E-03 Markov E=    -401.7969638     t=    45273.1
Qu      12429 E=     -385.1480504254 steps=  627 RMS= 0.97240E-03 Markov E=    -401.7969638     t=    45275.1
Qu      12430 E=     -392.2719678827 steps=  746 RMS= 0.93176E-03 Markov E=    -401.7969638     t=    45277.6
Qu      12431 E=     -394.8612937130 steps=  680 RMS= 0.75665E-03 Markov E=    -401.7969638     t=    45279.9
Qu      12432 E=     -391.2970985692 steps=  748 RMS= 0.95376E-03 Markov E=    -401.7969638     t=    45282.4
Qu      12433 E=     -396.4425844883 steps=  469 RMS= 0.75562E-03 Markov E=    -401.7969638     t=    45283.8
Qu      12434 E=     -398.8152072795 steps=  674 RMS= 0.99882E-03 Markov E=    -401.7969638     t=    45286.0
WARNING - Quench   12435  did not converge
Qu      12435 E=   971914.3213983603 steps=10000 RMS=  1.8827     Markov E=    -401.7969638     t=    45329.6
WARNING - Quench   12436  did not converge
Qu      12436 E=  5807830.0237910490 steps=10000 RMS=  6.3190     Markov E=    -401.7969638     t=    45372.2
Qu      12437 E=     -393.9556680447 steps=  734 RMS= 0.96213E-03 Markov E=    -401.7969638     t=    45374.7
Qu      12438 E=     -391.9018257845 steps=  602 RMS= 0.96554E-03 Markov E=    -401.7969638     t=    45376.6
Qu      12439 E=     -401.7969780824 steps=  394 RMS= 0.84676E-03 Markov E=    -401.7969638     t=    45377.7
Qu      12440 E=     -404.0523411070 steps=  402 RMS= 0.92644E-03 Markov E=    -401.7969781     t=    45378.8
Qu      12441 E=     -394.8474153505 steps=  900 RMS= 0.87688E-03 Markov E=    -404.0523411     t=    45382.1
Qu      12442 E=     -394.0231834306 steps=  689 RMS= 0.85358E-03 Markov E=    -404.0523411     t=    45384.3
Qu      12443 E=     -396.9584960045 steps=  852 RMS= 0.77274E-03 Markov E=    -404.0523411     t=    45387.4
Qu      12444 E=     -394.3660097972 steps=  617 RMS= 0.98671E-03 Markov E=    -404.0523411     t=    45389.3
Qu      12445 E=     -401.2511612481 steps=  417 RMS= 0.88253E-03 Markov E=    -404.0523411     t=    45390.5
Qu      12446 E=     -390.0571994694 steps=  603 RMS= 0.98885E-03 Markov E=    -404.0523411     t=    45392.4
Qu      12447 E=     -385.0638771370 steps= 1068 RMS= 0.89576E-03 Markov E=    -404.0523411     t=    45396.3
Qu      12448 E=     -394.6619319736 steps=  874 RMS= 0.96601E-03 Markov E=    -404.0523411     t=    45399.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12449  did not converge
Qu      12449 E=     -390.0055784241 steps=  971 RMS= 0.19889E-01 Markov E=    -404.0523411     t=    45403.1
Qu      12450 E=     -395.1051186567 steps=  551 RMS= 0.66891E-03 Markov E=    -404.0523411     t=    45404.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      12451 E=     -404.4606025970 steps=  486 RMS= 0.98871E-03 Markov E=    -404.0523411     t=    45406.3
Qu      12452 E=     -395.7815798044 steps=  468 RMS= 0.99796E-03 Markov E=    -404.4606026     t=    45407.6
Qu      12453 E=     -384.9740501023 steps=  619 RMS= 0.96627E-03 Markov E=    -404.4606026     t=    45409.6
Qu      12454 E=     -394.9358638311 steps=  722 RMS= 0.94727E-03 Markov E=    -404.4606026     t=    45412.0
Qu      12455 E=     -398.7095916881 steps=  496 RMS= 0.90989E-03 Markov E=    -404.4606026     t=    45413.5
Qu      12456 E=     -392.8318517332 steps=  663 RMS= 0.74150E-03 Markov E=    -404.4606026     t=    45415.7
Qu      12457 E=     -398.8282781068 steps=  707 RMS= 0.69119E-03 Markov E=    -404.4606026     t=    45418.1
Qu      12458 E=     -390.1403554512 steps=  638 RMS= 0.78614E-03 Markov E=    -404.4606026     t=    45420.2
Qu      12459 E=     -394.9586086416 steps=  524 RMS= 0.92282E-03 Markov E=    -404.4606026     t=    45421.8
Qu      12460 E=     -383.5979816537 steps=  764 RMS= 0.78764E-03 Markov E=    -404.4606026     t=    45424.3
Qu      12461 E=     -388.6675133630 steps=  606 RMS= 0.93406E-03 Markov E=    -404.4606026     t=    45426.2
Qu      12462 E=     -403.0063382201 steps=  500 RMS= 0.74159E-03 Markov E=    -404.4606026     t=    45427.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12463  did not converge
Qu      12463 E=   414320.9998833423 steps= 8918 RMS= 0.39639E-02 Markov E=    -404.4606026     t=    45466.8
Qu      12464 E=     -394.9586124188 steps=  506 RMS= 0.99055E-03 Markov E=    -404.4606026     t=    45468.3
Qu      12465 E=     -404.4605991124 steps=  462 RMS= 0.91594E-03 Markov E=    -404.4606026     t=    45469.6
Qu      12466 E=     -389.2392812105 steps=  891 RMS= 0.80094E-03 Markov E=    -404.4605991     t=    45472.8
Qu      12467 E=     -394.9586262738 steps=  581 RMS= 0.88149E-03 Markov E=    -404.4605991     t=    45474.6
Qu      12468 E=     -388.6714629445 steps=  494 RMS= 0.97400E-03 Markov E=    -404.4605991     t=    45476.1
Qu      12469 E=     -390.3080102298 steps=  509 RMS= 0.88955E-03 Markov E=    -404.4605991     t=    45477.6
Qu      12470 E=     -391.7006467986 steps=  697 RMS= 0.91207E-03 Markov E=    -404.4605991     t=    45479.9
Qu      12471 E=     -398.8283473426 steps=  479 RMS= 0.89928E-03 Markov E=    -404.4605991     t=    45481.3
Qu      12472 E=     -390.7167703901 steps=  424 RMS= 0.89578E-03 Markov E=    -404.4605991     t=    45482.5
Qu      12473 E=     -398.7095074397 steps=  906 RMS= 0.64051E-03 Markov E=    -404.4605991     t=    45485.7
Qu      12474 E=     -392.6649412663 steps=  599 RMS= 0.94688E-03 Markov E=    -404.4605991     t=    45487.6
Qu      12475 E=     -404.4605994204 steps=  369 RMS= 0.89762E-03 Markov E=    -404.4605991     t=    45488.6
Qu      12476 E=     -401.9812619405 steps=  498 RMS= 0.85690E-03 Markov E=    -404.4605994     t=    45490.1
Qu      12477 E=     -400.8888540407 steps=  615 RMS= 0.77197E-03 Markov E=    -404.4605994     t=    45492.1
Qu      12478 E=     -400.0979877176 steps=  618 RMS= 0.83972E-03 Markov E=    -404.4605994     t=    45494.0
Qu      12479 E=     -389.6109474798 steps=  689 RMS= 0.80530E-03 Markov E=    -404.4605994     t=    45496.3
Qu      12480 E=     -394.9586296037 steps=  739 RMS= 0.76506E-03 Markov E=    -404.4605994     t=    45498.8
Qu      12481 E=     -398.8283393522 steps=  463 RMS= 0.86706E-03 Markov E=    -404.4605994     t=    45500.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12482  did not converge
Qu      12482 E=     -393.6469665338 steps=  991 RMS=  5.6390     Markov E=    -404.4605994     t=    45503.7
Qu      12483 E=     -396.9584563717 steps=  842 RMS= 0.97724E-03 Markov E=    -404.4605994     t=    45506.7
Qu      12484 E=     -388.0827632570 steps=  540 RMS= 0.77182E-03 Markov E=    -404.4605994     t=    45508.3
Qu      12485 E=     2107.4809946004 steps=  601 RMS= 0.85336E-03 Markov E=    -404.4605994     t=    45510.5
Qu      12486 E=     2107.0187711520 steps=  911 RMS= 0.48579E-03 Markov E=    -404.4605994     t=    45514.4
Qu      12487 E=     -394.4551548775 steps=  737 RMS= 0.93269E-03 Markov E=    -404.4605994     t=    45517.4
Qu      12488 E=     -394.9585631599 steps=  478 RMS= 0.98916E-03 Markov E=    -404.4605994     t=    45518.9
Qu      12489 E=     -404.4605598105 steps=  352 RMS= 0.95189E-03 Markov E=    -404.4605994     t=    45519.9
Qu      12490 E=     -390.7167458251 steps=  459 RMS= 0.94674E-03 Markov E=    -404.4605598     t=    45521.3
Qu      12491 E=     -394.3155679875 steps=  736 RMS= 0.84239E-03 Markov E=    -404.4605598     t=    45524.3
Qu      12492 E=     -398.8283684845 steps=  569 RMS= 0.91680E-03 Markov E=    -404.4605598     t=    45526.3
Qu      12493 E=     -392.8317912960 steps=  811 RMS= 0.95687E-03 Markov E=    -404.4605598     t=    45529.7
Qu      12494 E=     -402.8961555372 steps=  555 RMS= 0.89141E-03 Markov E=    -404.4605598     t=    45531.7
Qu      12495 E=     -391.4483779057 steps=  767 RMS= 0.68932E-03 Markov E=    -404.4605598     t=    45534.8
Qu      12496 E=     2977.2030945524 steps=  851 RMS= 0.86298E-03 Markov E=    -404.4605598     t=    45538.4
Qu      12497 E=     -393.1011280221 steps=  501 RMS= 0.95882E-03 Markov E=    -404.4605598     t=    45540.1
Qu      12498 E=     -399.4392687695 steps= 1350 RMS= 0.94612E-03 Markov E=    -404.4605598     t=    45546.3
Qu      12499 E=     -392.8317287802 steps=  623 RMS= 0.86728E-03 Markov E=    -404.4605598     t=    45548.6
Qu      12500 E=     -394.7563984261 steps=  838 RMS= 0.85974E-03 Markov E=    -404.4605598     t=    45552.1
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      12501 E=     -394.0233169737 steps=  625 RMS= 0.99386E-03 Markov E=    -404.4605598     t=    45554.5
Qu      12502 E=     -393.6657759359 steps=  722 RMS= 0.64851E-03 Markov E=    -404.4605598     t=    45557.3
Qu      12503 E=     -394.9588084508 steps=  703 RMS= 0.62318E-03 Markov E=    -404.4605598     t=    45560.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12504  did not converge
Qu      12504 E=   971440.8341553462 steps= 9972 RMS= 0.14419E-01 Markov E=    -404.4605598     t=    45613.9
Qu      12505 E=     -398.8283698050 steps=  475 RMS= 0.82623E-03 Markov E=    -404.4605598     t=    45615.5
Qu      12506 E=     -404.4606023142 steps=  438 RMS= 0.90197E-03 Markov E=    -404.4605598     t=    45616.9
Qu      12507 E=     -391.0001720906 steps= 1078 RMS= 0.84849E-03 Markov E=    -404.4606023     t=    45621.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12508  did not converge
Qu      12508 E=   912837.2014198883 steps= 6422 RMS= 0.11824E-01 Markov E=    -404.4606023     t=    45656.5
Qu      12509 E=     -396.3143150905 steps=  611 RMS= 0.89334E-03 Markov E=    -404.4606023     t=    45658.8
Qu      12510 E=     -395.9467304340 steps=  474 RMS= 0.98850E-03 Markov E=    -404.4606023     t=    45660.4
Qu      12511 E=     -404.4605950363 steps=  354 RMS= 0.98790E-03 Markov E=    -404.4606023     t=    45661.4
Qu      12512 E=     -394.5335894260 steps=  615 RMS= 0.78798E-03 Markov E=    -404.4605950     t=    45663.7
Qu      12513 E=     -404.4605921105 steps=  491 RMS= 0.91396E-03 Markov E=    -404.4605950     t=    45665.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12514  did not converge
Qu      12514 E=     -385.6931784785 steps=  992 RMS=  15.076     Markov E=    -404.4605921     t=    45669.5
Qu      12515 E=     -395.2991473171 steps=  485 RMS= 0.97557E-03 Markov E=    -404.4605921     t=    45671.2
Qu      12516 E=     -397.0542896252 steps=  749 RMS= 0.65495E-03 Markov E=    -404.4605921     t=    45674.2
Qu      12517 E=     -394.1010489818 steps=  821 RMS= 0.90395E-03 Markov E=    -404.4605921     t=    45677.8
Qu      12518 E=     -397.8455415365 steps=  446 RMS= 0.98908E-03 Markov E=    -404.4605921     t=    45679.1
Qu      12519 E=     -404.4605915239 steps=  443 RMS= 0.75362E-03 Markov E=    -404.4605921     t=    45680.5
Qu      12520 E=     -396.7092193882 steps=  704 RMS= 0.94111E-03 Markov E=    -404.4605915     t=    45683.3
Qu      12521 E=     -394.6429168252 steps= 1060 RMS= 0.90577E-03 Markov E=    -404.4605915     t=    45687.9
Qu      12522 E=     -398.7095073339 steps=  626 RMS= 0.94932E-03 Markov E=    -404.4605915     t=    45690.3
Qu      12523 E=     -373.9865200852 steps= 2098 RMS= 0.89389E-03 Markov E=    -404.4605915     t=    45700.3
Qu      12524 E=     -394.9585975203 steps=  675 RMS= 0.91860E-03 Markov E=    -404.4605915     t=    45702.9
Qu      12525 E=     -388.3017885813 steps=  522 RMS= 0.87824E-03 Markov E=    -404.4605915     t=    45704.7
Qu      12526 E=     -398.8283056651 steps=  439 RMS= 0.91520E-03 Markov E=    -404.4605915     t=    45706.1
Qu      12527 E=     -398.7095751183 steps=  510 RMS= 0.88194E-03 Markov E=    -398.8283057     t=    45707.8
Qu      12528 E=     -400.1519058815 steps=  754 RMS= 0.78615E-03 Markov E=    -398.7095751     t=    45710.9
Qu      12529 E=     -396.5986884605 steps=  762 RMS= 0.68252E-03 Markov E=    -400.1519059     t=    45714.1
Qu      12530 E=     -389.8327025173 steps=  480 RMS= 0.91538E-03 Markov E=    -400.1519059     t=    45715.7
Qu      12531 E=     -392.7135763667 steps=  768 RMS= 0.50191E-03 Markov E=    -400.1519059     t=    45718.8
Qu      12532 E=     -400.1518196135 steps=  324 RMS= 0.92922E-03 Markov E=    -400.1519059     t=    45719.7
Qu      12533 E=     -405.5895929643 steps=  446 RMS= 0.98945E-03 Markov E=    -400.1518196     t=    45721.1
Qu      12534 E=     -394.4440502705 steps=  902 RMS= 0.72912E-03 Markov E=    -405.5895930     t=    45725.1
Qu      12535 E=     -400.1517083146 steps=  388 RMS= 0.95983E-03 Markov E=    -405.5895930     t=    45726.3
Qu      12536 E=     -391.1409694065 steps=  472 RMS= 0.80290E-03 Markov E=    -405.5895930     t=    45727.8
Qu      12537 E=     -396.7123296634 steps=  438 RMS= 0.90237E-03 Markov E=    -405.5895930     t=    45729.1
Qu      12538 E=     -405.5895955830 steps=  348 RMS= 0.87752E-03 Markov E=    -405.5895930     t=    45730.1
Qu      12539 E=     -404.6353272244 steps=  570 RMS= 0.88884E-03 Markov E=    -405.5895956     t=    45732.2
Qu      12540 E=     -395.0442929838 steps=  895 RMS= 0.74371E-03 Markov E=    -404.6353272     t=    45736.0
Qu      12541 E=     -400.1519313568 steps=  394 RMS= 0.92186E-03 Markov E=    -404.6353272     t=    45737.2
Qu      12542 E=     -400.1519736068 steps=  457 RMS= 0.86686E-03 Markov E=    -404.6353272     t=    45738.7
WARNING - Quench   12543  did not converge
Qu      12543 E=  1014867.1700851860 steps=10000 RMS= 0.35381     Markov E=    -404.6353272     t=    45793.0
Qu      12544 E=     -395.9310358160 steps=  614 RMS= 0.73497E-03 Markov E=    -404.6353272     t=    45795.4
Qu      12545 E=     -396.5987568323 steps=  777 RMS= 0.90397E-03 Markov E=    -404.6353272     t=    45798.5
Qu      12546 E=     -410.6424784855 steps=  498 RMS= 0.75394E-03 Markov E=    -404.6353272     t=    45800.2
Qu      12547 E=     -399.1464045643 steps=  731 RMS= 0.94453E-03 Markov E=    -410.6424785     t=    45803.1
Qu      12548 E=     -395.4298032819 steps=  770 RMS= 0.82503E-03 Markov E=    -410.6424785     t=    45806.2
Qu      12549 E=     -396.7870224506 steps=  509 RMS= 0.95521E-03 Markov E=    -410.6424785     t=    45808.0
Qu      12550 E=     -406.6719888934 steps=  747 RMS= 0.79720E-03 Markov E=    -410.6424785     t=    45811.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      12551 E=     -406.6726240590 steps=  724 RMS= 0.98972E-03 Markov E=    -410.6424785     t=    45814.1
Qu      12552 E=     -406.6719828108 steps=  373 RMS= 0.92919E-03 Markov E=    -410.6424785     t=    45815.2
Qu      12553 E=     -406.6721481689 steps=  639 RMS= 0.95788E-03 Markov E=    -410.6424785     t=    45817.6
Qu      12554 E=     -410.6423503200 steps=  352 RMS= 0.90412E-03 Markov E=    -410.6424785     t=    45818.6
Qu      12555 E=     -410.6423577842 steps=  468 RMS= 0.75116E-03 Markov E=    -410.6423503     t=    45820.2
Qu      12556 E=     -410.6423513897 steps=  310 RMS= 0.99692E-03 Markov E=    -410.6423578     t=    45821.0
Qu      12557 E=     -386.9124431022 steps=  457 RMS= 0.86852E-03 Markov E=    -410.6423514     t=    45822.5
Qu      12558 E=     -405.7033737512 steps=  534 RMS= 0.98722E-03 Markov E=    -410.6423514     t=    45824.4
Qu      12559 E=     -406.6719865594 steps=  419 RMS= 0.96351E-03 Markov E=    -410.6423514     t=    45825.7
Qu      12560 E=     -406.6719757282 steps=  375 RMS= 0.97207E-03 Markov E=    -406.6719866     t=    45826.8
Qu      12561 E=     -406.6719584048 steps=  362 RMS= 0.91588E-03 Markov E=    -406.6719757     t=    45827.8
Qu      12562 E=     -371.6117074251 steps= 1703 RMS= 0.86356E-03 Markov E=    -406.6719584     t=    45836.1
Qu      12563 E=   147605.1032008787 steps= 3731 RMS= 0.98887E-03 Markov E=    -406.6719584     t=    45855.9
Qu      12564 E=     -406.6719690949 steps=  438 RMS= 0.88380E-03 Markov E=    -406.6719584     t=    45857.4
Qu      12565 E=     -402.2294845382 steps=  521 RMS= 0.97864E-03 Markov E=    -406.6719691     t=    45859.2
Qu      12566 E=     -406.6123299842 steps=  731 RMS= 0.94059E-03 Markov E=    -406.6719691     t=    45862.1
Qu      12567 E=     -406.6719700091 steps=  294 RMS= 0.85532E-03 Markov E=    -406.6123300     t=    45862.9
Qu      12568 E=     -406.6719794133 steps=  396 RMS= 0.88679E-03 Markov E=    -406.6719700     t=    45864.1
Qu      12569 E=     -403.5444706752 steps=  546 RMS= 0.79617E-03 Markov E=    -406.6719794     t=    45866.1
Qu      12570 E=     -406.6719803560 steps=  543 RMS= 0.84463E-03 Markov E=    -406.6719794     t=    45868.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12571  did not converge
Qu      12571 E=  1003920.7046398900 steps= 9664 RMS= 0.12937E-01 Markov E=    -406.6719804     t=    45921.4
Qu      12572 E=     -393.0892363121 steps=  635 RMS= 0.90054E-03 Markov E=    -406.6719804     t=    45923.8
Qu      12573 E=     -405.4177583833 steps=  443 RMS= 0.97180E-03 Markov E=    -406.6719804     t=    45925.2
Qu      12574 E=     -383.7702805289 steps=  487 RMS= 0.72285E-03 Markov E=    -405.4177584     t=    45926.9
Qu      12575 E=     -405.4177523805 steps=  336 RMS= 0.78149E-03 Markov E=    -405.4177584     t=    45927.8
Qu      12576 E=     -400.5166735118 steps=  441 RMS= 0.79634E-03 Markov E=    -405.4177524     t=    45929.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12577  did not converge
Qu      12577 E=   609777.3046745965 steps= 4532 RMS= 0.38652E-02 Markov E=    -405.4177524     t=    45954.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12578  did not converge
Qu      12578 E=   407357.4473630798 steps= 4552 RMS= 0.10508E-01 Markov E=    -405.4177524     t=    45979.1
Qu      12579 E=     -402.1159741163 steps=  605 RMS= 0.78610E-03 Markov E=    -405.4177524     t=    45981.4
Qu      12580 E=     -397.9869572915 steps=  474 RMS= 0.91100E-03 Markov E=    -405.4177524     t=    45982.9
Qu      12581 E=     -405.4177425544 steps=  343 RMS= 0.86181E-03 Markov E=    -405.4177524     t=    45983.9
Qu      12582 E=     -404.5511341614 steps=  329 RMS= 0.89076E-03 Markov E=    -405.4177426     t=    45984.8
Qu      12583 E=     -398.7098401774 steps=  931 RMS= 0.98717E-03 Markov E=    -404.5511342     t=    45988.9
Qu      12584 E=     -393.1804892973 steps=  471 RMS= 0.96986E-03 Markov E=    -404.5511342     t=    45990.4
Qu      12585 E=     -394.4362615301 steps=  692 RMS= 0.76687E-03 Markov E=    -404.5511342     t=    45993.2
Qu      12586 E=     -395.7386683277 steps=  636 RMS= 0.87933E-03 Markov E=    -404.5511342     t=    45995.6
Qu      12587 E=     -404.0663986043 steps=  449 RMS= 0.96970E-03 Markov E=    -404.5511342     t=    45997.0
Qu      12588 E=     -405.4177578548 steps=  355 RMS= 0.89628E-03 Markov E=    -404.5511342     t=    45998.1
Qu      12589 E=     -406.1504688951 steps=  376 RMS= 0.88220E-03 Markov E=    -405.4177579     t=    45999.2
Qu      12590 E=     -393.7843130467 steps=  493 RMS= 0.97706E-03 Markov E=    -406.1504689     t=    46000.8
Qu      12591 E=     -406.1353761325 steps=  645 RMS= 0.90392E-03 Markov E=    -406.1504689     t=    46003.3
Qu      12592 E=     -393.7861242852 steps=  514 RMS= 0.85523E-03 Markov E=    -406.1353761     t=    46005.0
Qu      12593 E=     -401.7102888569 steps=  554 RMS= 0.73968E-03 Markov E=    -406.1353761     t=    46007.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12594  did not converge
Qu      12594 E=      949.2212666596 steps=  118 RMS=  11970.     Markov E=    -401.7102889     t=    46008.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      12595 E=     -405.2679032100 steps=  427 RMS= 0.74395E-03 Markov E=    -401.7102889     t=    46009.3
Qu      12596 E=     -404.5511476009 steps=  524 RMS= 0.78641E-03 Markov E=    -405.2679032     t=    46011.1
Qu      12597 E=     -404.0855466645 steps=  487 RMS= 0.74126E-03 Markov E=    -405.2679032     t=    46012.8
Qu      12598 E=     -404.0855373212 steps=  348 RMS= 0.98041E-03 Markov E=    -404.0855467     t=    46013.8
Qu      12599 E=     -404.0855277392 steps=  311 RMS= 0.99224E-03 Markov E=    -404.0855373     t=    46014.6
Qu      12600 E=     -402.3716859055 steps=  806 RMS= 0.92168E-03 Markov E=    -404.0855277     t=    46018.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench   12601  did not converge
Qu      12601 E=  1003916.7693228460 steps=10000 RMS=  4.2854     Markov E=    -402.3716859     t=    46073.2
Qu      12602 E=     2098.0550033710 steps=  585 RMS= 0.92371E-03 Markov E=    -402.3716859     t=    46075.4
Qu      12603 E=     -390.4010840190 steps=  688 RMS= 0.98377E-03 Markov E=    -402.3716859     t=    46078.1
Qu      12604 E=     -402.3691258274 steps=  523 RMS= 0.91832E-03 Markov E=    -402.3716859     t=    46079.9
Qu      12605 E=     -404.2331388751 steps=  429 RMS= 0.97629E-03 Markov E=    -402.3691258     t=    46081.3
Qu      12606 E=     -401.9665876966 steps=  334 RMS= 0.74671E-03 Markov E=    -404.2331389     t=    46082.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12607  did not converge
Qu      12607 E=     -399.2934948811 steps=  990 RMS=  222.31     Markov E=    -401.9665877     t=    46086.6
Qu      12608 E=     -386.7460179896 steps=  955 RMS= 0.74933E-03 Markov E=    -401.9665877     t=    46090.7
Qu      12609 E=     -394.5068667490 steps=  412 RMS= 0.97198E-03 Markov E=    -401.9665877     t=    46092.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12610  did not converge
Qu      12610 E=  1031839.6454931100 steps=  357 RMS=  14884.     Markov E=    -401.9665877     t=    46093.6
THR  10 in SEG  1 has failed the amide bond check with angle62.579 IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      12611 E=     -393.4140927607 steps=  684 RMS= 0.86435E-03 Markov E=    -401.9665877     t=    46096.3
Qu      12612 E=     -397.2600501774 steps=  668 RMS= 0.99682E-03 Markov E=    -401.9665877     t=    46098.9
Qu      12613 E=     -399.7395961547 steps=  632 RMS= 0.80428E-03 Markov E=    -401.9665877     t=    46101.3
Qu      12614 E=     -404.8075380801 steps=  752 RMS= 0.82151E-03 Markov E=    -401.9665877     t=    46104.4
Qu      12615 E=     -404.8075398124 steps=  327 RMS= 0.83247E-03 Markov E=    -404.8075381     t=    46105.3
Qu      12616 E=   147603.7395849984 steps= 4145 RMS= 0.89961E-03 Markov E=    -404.8075398     t=    46127.2
Qu      12617 E=     -406.1504743262 steps=  401 RMS= 0.78076E-03 Markov E=    -404.8075398     t=    46128.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12618  did not converge
Qu      12618 E=   971908.0994621732 steps= 7889 RMS= 0.13138E-01 Markov E=    -406.1504743     t=    46170.5
Qu      12619 E=     -397.2362807000 steps=  604 RMS= 0.97060E-03 Markov E=    -406.1504743     t=    46172.8
Qu      12620 E=     -405.0621721812 steps=  665 RMS= 0.72933E-03 Markov E=    -406.1504743     t=    46175.3
Qu      12621 E=     -406.1504724710 steps=  490 RMS= 0.96177E-03 Markov E=    -406.1504743     t=    46177.0
Qu      12622 E=     -401.2923137179 steps=  365 RMS= 0.71426E-03 Markov E=    -406.1504725     t=    46178.1
Qu      12623 E=     -394.0340421655 steps=  660 RMS= 0.96311E-03 Markov E=    -406.1504725     t=    46180.6
Qu      12624 E=     -400.3070568139 steps=  448 RMS= 0.91211E-03 Markov E=    -406.1504725     t=    46182.0
Qu      12625 E=     -398.5524611019 steps=  462 RMS= 0.83847E-03 Markov E=    -406.1504725     t=    46183.5
Qu      12626 E=     -385.5694770934 steps=  585 RMS= 0.82214E-03 Markov E=    -406.1504725     t=    46185.7
Qu      12627 E=     -400.7220812604 steps=  757 RMS= 0.93401E-03 Markov E=    -406.1504725     t=    46188.8
Qu      12628 E=     -400.7713910142 steps=  734 RMS= 0.93962E-03 Markov E=    -406.1504725     t=    46191.8
Qu      12629 E=     -405.2679037927 steps=  434 RMS= 0.73918E-03 Markov E=    -406.1504725     t=    46193.2
Qu      12630 E=     -406.0577121208 steps=  427 RMS= 0.84383E-03 Markov E=    -406.1504725     t=    46194.5
Qu      12631 E=     -404.9278445141 steps= 1072 RMS= 0.68728E-03 Markov E=    -406.0577121     t=    46199.1
Qu      12632 E=     -406.0576708071 steps=  340 RMS= 0.93770E-03 Markov E=    -406.0577121     t=    46200.0
Qu      12633 E=     -392.4293247830 steps=  489 RMS= 0.89416E-03 Markov E=    -406.0576708     t=    46201.7
Qu      12634 E=     -400.4616320382 steps=  710 RMS= 0.92475E-03 Markov E=    -406.0576708     t=    46204.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12635  did not converge
Qu      12635 E=   557863.1444819035 steps= 5679 RMS= 0.13211E-01 Markov E=    -406.0576708     t=    46235.4
Qu      12636 E=     -406.1610839730 steps=  790 RMS= 0.97595E-03 Markov E=    -406.0576708     t=    46238.7
Qu      12637 E=     -405.2678879673 steps=  307 RMS= 0.86297E-03 Markov E=    -406.1610840     t=    46239.5
Qu      12638 E=     3282.8117808406 steps=  514 RMS= 0.98374E-03 Markov E=    -405.2678880     t=    46241.3
Qu      12639 E=     -390.8238009622 steps=  783 RMS= 0.88314E-03 Markov E=    -405.2678880     t=    46244.5
Qu      12640 E=     -405.2795188455 steps=  502 RMS= 0.97389E-03 Markov E=    -405.2678880     t=    46246.2
Qu      12641 E=     -389.8440123846 steps=  667 RMS= 0.68789E-03 Markov E=    -405.2795188     t=    46248.8
Qu      12642 E=     -396.0226551009 steps=  855 RMS= 0.88719E-03 Markov E=    -405.2795188     t=    46252.5
Qu      12643 E=     -396.6402560785 steps=  465 RMS= 0.91940E-03 Markov E=    -405.2795188     t=    46254.0
Qu      12644 E=     -406.1383781539 steps=  644 RMS= 0.99105E-03 Markov E=    -405.2795188     t=    46256.5
Qu      12645 E=     -405.2678933136 steps=  662 RMS= 0.97334E-03 Markov E=    -406.1383782     t=    46259.1
Qu      12646 E=     -400.7714066919 steps=  601 RMS= 0.88954E-03 Markov E=    -406.1383782     t=    46261.4
Qu      12647 E=     -393.7958894686 steps=  498 RMS= 0.99608E-03 Markov E=    -406.1383782     t=    46263.1
Qu      12648 E=     -405.6591659165 steps=  460 RMS= 0.85879E-03 Markov E=    -406.1383782     t=    46264.6
Qu      12649 E=     -406.1504613229 steps=  481 RMS= 0.99590E-03 Markov E=    -406.1383782     t=    46266.2
Qu      12650 E=     -400.5464073898 steps=  780 RMS= 0.83932E-03 Markov E=    -406.1504613     t=    46269.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      12651 E=     -406.1504612204 steps=  448 RMS= 0.78872E-03 Markov E=    -406.1504613     t=    46270.9
Qu      12652 E=     -398.5522978495 steps=  490 RMS= 0.99905E-03 Markov E=    -406.1504612     t=    46272.6
Qu      12653 E=     -393.7371805465 steps=  774 RMS= 0.67432E-03 Markov E=    -406.1504612     t=    46275.8
Qu      12654 E=     -394.9571102381 steps=  493 RMS= 0.99406E-03 Markov E=    -406.1504612     t=    46277.4
Qu      12655 E=     -405.4177449425 steps=  785 RMS= 0.83906E-03 Markov E=    -406.1504612     t=    46280.7
Qu      12656 E=     -377.0473886260 steps=  768 RMS= 0.66205E-03 Markov E=    -406.1504612     t=    46283.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12657  did not converge
Qu      12657 E=   414434.7305970486 steps= 6422 RMS= 0.55963E-02 Markov E=    -406.1504612     t=    46318.9
Qu      12658 E=     -391.9224189537 steps=  454 RMS= 0.81397E-03 Markov E=    -406.1504612     t=    46320.4
Qu      12659 E=     -403.4390686614 steps=  755 RMS= 0.89210E-03 Markov E=    -406.1504612     t=    46323.4
Qu      12660 E=     -402.9726026882 steps=  432 RMS= 0.99245E-03 Markov E=    -406.1504612     t=    46324.8
Qu      12661 E=     -406.1504676200 steps=  400 RMS= 0.98084E-03 Markov E=    -406.1504612     t=    46326.0
Qu      12662 E=     -404.0664054203 steps=  408 RMS= 0.87868E-03 Markov E=    -406.1504676     t=    46327.3
Qu      12663 E=     -398.0287594745 steps=  707 RMS= 0.91642E-03 Markov E=    -406.1504676     t=    46330.1
Qu      12664 E=     -401.2923054254 steps=  484 RMS= 0.97736E-03 Markov E=    -406.1504676     t=    46331.8
Qu      12665 E=     -405.3457734510 steps=  442 RMS= 0.92844E-03 Markov E=    -406.1504676     t=    46333.2
Qu      12666 E=     -406.1504690007 steps=  502 RMS= 0.99574E-03 Markov E=    -406.1504676     t=    46334.9
Qu      12667 E=     -401.2905258302 steps=  375 RMS= 0.78773E-03 Markov E=    -406.1504690     t=    46336.0
Qu      12668 E=     -406.1504554142 steps=  382 RMS= 0.75582E-03 Markov E=    -406.1504690     t=    46337.1
Qu      12669 E=     -406.1504739650 steps=  341 RMS= 0.98557E-03 Markov E=    -406.1504554     t=    46338.1
Qu      12670 E=     -406.1504452982 steps=  260 RMS= 0.92801E-03 Markov E=    -406.1504740     t=    46338.8
Qu      12671 E=     -402.3691107931 steps=  424 RMS= 0.90304E-03 Markov E=    -406.1504453     t=    46340.1
Qu      12672 E=     -404.2331280363 steps=  472 RMS= 0.85515E-03 Markov E=    -402.3691108     t=    46341.6
Qu      12673 E=     -404.2331444697 steps=  438 RMS= 0.80616E-03 Markov E=    -404.2331280     t=    46343.0
Qu      12674 E=     -404.2331457536 steps=  360 RMS= 0.71940E-03 Markov E=    -404.2331445     t=    46344.1
Qu      12675 E=     -404.2353632209 steps=  798 RMS= 0.91374E-03 Markov E=    -404.2331458     t=    46347.4
Qu      12676 E=     -399.4131245675 steps=  560 RMS= 0.69220E-03 Markov E=    -404.2353632     t=    46349.4
Qu      12677 E=     -404.2331143840 steps=  361 RMS= 0.90656E-03 Markov E=    -404.2353632     t=    46350.5
Qu      12678 E=     -401.1131082449 steps=  507 RMS= 0.68179E-03 Markov E=    -404.2331144     t=    46352.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12679  did not converge
Qu      12679 E=   418580.7125582640 steps= 7069 RMS= 0.41738E-02 Markov E=    -404.2331144     t=    46391.1
Qu      12680 E=     -404.2331610712 steps=  643 RMS= 0.75270E-03 Markov E=    -404.2331144     t=    46393.6
Qu      12681 E=     -387.9602429684 steps=  503 RMS= 0.92191E-03 Markov E=    -404.2331611     t=    46395.3
Qu      12682 E=     -402.0333344381 steps= 1011 RMS= 0.83041E-03 Markov E=    -404.2331611     t=    46399.8
Qu      12683 E=     -398.5080891624 steps=  687 RMS= 0.92913E-03 Markov E=    -402.0333344     t=    46402.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12684  did not converge
Qu      12684 E=   601845.0735398390 steps= 9129 RMS= 0.83984E-02 Markov E=    -402.0333344     t=    46452.4
Qu      12685 E=     -402.0334123540 steps=  734 RMS= 0.56691E-03 Markov E=    -402.0333344     t=    46455.4
Qu      12686 E=     -402.0333243124 steps=  479 RMS= 0.93163E-03 Markov E=    -402.0334124     t=    46457.1
Qu      12687 E=     -402.0333048490 steps=  399 RMS= 0.79559E-03 Markov E=    -402.0333243     t=    46458.3
Qu      12688 E=     -400.5837772617 steps=  883 RMS= 0.71619E-03 Markov E=    -402.0333048     t=    46462.0
Qu      12689 E=     -402.0849881238 steps=  699 RMS= 0.99418E-03 Markov E=    -402.0333048     t=    46464.9
Qu      12690 E=     -399.0397170216 steps=  712 RMS= 0.98177E-03 Markov E=    -402.0849881     t=    46467.8
Qu      12691 E=     -401.6800994467 steps=  705 RMS= 0.86633E-03 Markov E=    -402.0849881     t=    46470.6
Qu      12692 E=     -402.0852305178 steps=  787 RMS= 0.91322E-03 Markov E=    -402.0849881     t=    46473.9
Qu      12693 E=     -380.2618145204 steps=  712 RMS= 0.92065E-03 Markov E=    -402.0852305     t=    46476.7
Qu      12694 E=     -401.8539917286 steps=  809 RMS= 0.89430E-03 Markov E=    -402.0852305     t=    46480.1
Qu      12695 E=     -401.1248186047 steps=  645 RMS= 0.92823E-03 Markov E=    -401.8539917     t=    46482.7
Qu      12696 E=     -402.0332530165 steps=  674 RMS= 0.99006E-03 Markov E=    -401.1248186     t=    46485.4
Qu      12697 E=     -401.9817231753 steps=  392 RMS= 0.74845E-03 Markov E=    -402.0332530     t=    46486.6
Qu      12698 E=     -402.0333336792 steps=  498 RMS= 0.62951E-03 Markov E=    -401.9817232     t=    46488.3
Qu      12699 E=     -402.0333138643 steps=  471 RMS= 0.93904E-03 Markov E=    -402.0333337     t=    46489.9
Qu      12700 E=     -402.0850825690 steps=  488 RMS= 0.92698E-03 Markov E=    -402.0333139     t=    46491.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      12701 E=     -402.0850890063 steps=  710 RMS= 0.91258E-03 Markov E=    -402.0850826     t=    46494.6
Qu      12702 E=     -401.8907796389 steps=  688 RMS= 0.82929E-03 Markov E=    -402.0850890     t=    46497.3
Qu      12703 E=     -402.0039261017 steps=  503 RMS= 0.83094E-03 Markov E=    -401.8907796     t=    46499.1
Qu      12704 E=     -402.0039273670 steps=  483 RMS= 0.93294E-03 Markov E=    -402.0039261     t=    46500.8
Qu      12705 E=     -397.5096497996 steps=  419 RMS= 0.95526E-03 Markov E=    -402.0039274     t=    46502.1
Qu      12706 E=     -402.0114011838 steps=  519 RMS= 0.94352E-03 Markov E=    -402.0039274     t=    46504.0
Qu      12707 E=     -401.9007257752 steps=  708 RMS= 0.92241E-03 Markov E=    -402.0114012     t=    46506.8
Qu      12708 E=     -395.9280306006 steps=  733 RMS= 0.99428E-03 Markov E=    -401.9007258     t=    46509.9
Qu      12709 E=     -396.0022740927 steps=  600 RMS= 0.82854E-03 Markov E=    -401.9007258     t=    46512.1
WARNING - Quench   12710  did not converge
Qu      12710 E=  1454354.1747373880 steps=10000 RMS= 0.92228E-01 Markov E=    -401.9007258     t=    46569.5
Qu      12711 E=     -400.8548667293 steps=  690 RMS= 0.95431E-03 Markov E=    -401.9007258     t=    46572.3
Qu      12712 E=     -392.0304636934 steps=  490 RMS= 0.87808E-03 Markov E=    -401.9007258     t=    46573.9
Qu      12713 E=     -397.5164751589 steps=  766 RMS= 0.98811E-03 Markov E=    -401.9007258     t=    46577.1
Qu      12714 E=     -402.0038812770 steps=  790 RMS= 0.98541E-03 Markov E=    -401.9007258     t=    46580.3
Qu      12715 E=     -388.1040680876 steps=  706 RMS= 0.95326E-03 Markov E=    -402.0038813     t=    46583.1
Qu      12716 E=     -401.2023139995 steps=  490 RMS= 0.88747E-03 Markov E=    -402.0038813     t=    46584.7
Qu      12717 E=     -401.2022845509 steps=  471 RMS= 0.94324E-03 Markov E=    -401.2023140     t=    46586.3
Qu      12718 E=     -390.8115982671 steps=  848 RMS= 0.91326E-03 Markov E=    -401.2022846     t=    46589.9
Qu      12719 E=     -395.5670745876 steps=  608 RMS= 0.85194E-03 Markov E=    -401.2022846     t=    46592.2
Qu      12720 E=     -401.2024353108 steps=  559 RMS= 0.92998E-03 Markov E=    -401.2022846     t=    46594.2
Qu      12721 E=     -394.8205740112 steps=  526 RMS= 0.89460E-03 Markov E=    -401.2024353     t=    46595.9
Qu      12722 E=     -401.1988441800 steps=  774 RMS= 0.99138E-03 Markov E=    -401.2024353     t=    46599.1
Qu      12723 E=     -402.0039443583 steps=  746 RMS= 0.58808E-03 Markov E=    -401.1988442     t=    46602.1
Qu      12724 E=     -402.0039188954 steps=  501 RMS= 0.96604E-03 Markov E=    -402.0039444     t=    46603.8
Qu      12725 E=     -402.0037450675 steps=  579 RMS= 0.93616E-03 Markov E=    -402.0039189     t=    46605.9
Qu      12726 E=     -401.9864080981 steps=  677 RMS= 0.94429E-03 Markov E=    -402.0037451     t=    46608.6
Qu      12727 E=     -401.6723656174 steps=  596 RMS= 0.91609E-03 Markov E=    -401.9864081     t=    46610.8
Qu      12728 E=     -391.3062877276 steps=  499 RMS= 0.99392E-03 Markov E=    -401.6723656     t=    46612.5
Qu      12729 E=     2985.3601324450 steps= 1042 RMS= 0.77832E-03 Markov E=    -401.6723656     t=    46616.9
Qu      12730 E=     -402.0114012933 steps=  685 RMS= 0.95606E-03 Markov E=    -401.6723656     t=    46619.6
Qu      12731 E=     -399.3797767823 steps=  520 RMS= 0.87760E-03 Markov E=    -402.0114013     t=    46621.4
Qu      12732 E=     -363.0983245852 steps=  923 RMS= 0.95827E-03 Markov E=    -402.0114013     t=    46625.4
Qu      12733 E=     -390.5285067109 steps=  798 RMS= 0.86022E-03 Markov E=    -402.0114013     t=    46628.6
Qu      12734 E=     -393.7762419245 steps=  744 RMS= 0.80517E-03 Markov E=    -402.0114013     t=    46631.6
Qu      12735 E=     -402.0113911596 steps=  461 RMS= 0.92913E-03 Markov E=    -402.0114013     t=    46633.1
Qu      12736 E=     -392.1268438891 steps=  698 RMS= 0.89974E-03 Markov E=    -402.0113912     t=    46635.7
Qu      12737 E=     -402.0114423882 steps=  780 RMS= 0.92598E-03 Markov E=    -402.0113912     t=    46638.9
Qu      12738 E=     -397.5097181225 steps=  846 RMS= 0.46847E-03 Markov E=    -402.0114424     t=    46642.5
Qu      12739 E=     -399.6472041917 steps=  723 RMS= 0.77417E-03 Markov E=    -402.0114424     t=    46645.4
Qu      12740 E=     -399.9643034571 steps=  476 RMS= 0.91609E-03 Markov E=    -402.0114424     t=    46647.0
Qu      12741 E=     -396.5505484577 steps=  627 RMS= 0.86224E-03 Markov E=    -399.9643035     t=    46649.3
Qu      12742 E=     -399.9642699172 steps=  421 RMS= 0.96123E-03 Markov E=    -399.9643035     t=    46650.6
Qu      12743 E=     -402.0852729702 steps=  810 RMS= 0.66548E-03 Markov E=    -399.9642699     t=    46654.0
Qu      12744 E=     -402.0155279982 steps=  781 RMS= 0.89297E-03 Markov E=    -402.0852730     t=    46657.2
Qu      12745 E=     -402.0333273788 steps=  546 RMS= 0.75178E-03 Markov E=    -402.0155280     t=    46659.1
Qu      12746 E=     -393.7575119652 steps=  852 RMS= 0.91439E-03 Markov E=    -402.0333274     t=    46662.7
Qu      12747 E=     -398.6843692860 steps=  443 RMS= 0.93412E-03 Markov E=    -402.0333274     t=    46664.1
Qu      12748 E=     2081.8224238347 steps=  756 RMS= 0.86780E-03 Markov E=    -398.6843693     t=    46667.2
Qu      12749 E=     -402.3427850129 steps=  784 RMS= 0.87795E-03 Markov E=    -398.6843693     t=    46670.4
Qu      12750 E=     -402.3427988176 steps=  472 RMS= 0.97956E-03 Markov E=    -402.3427850     t=    46671.9
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      12751 E=     -402.3427822276 steps=  704 RMS= 0.77764E-03 Markov E=    -402.3427988     t=    46674.8
Qu      12752 E=     -402.3427636840 steps=  570 RMS= 0.92031E-03 Markov E=    -402.3427822     t=    46676.8
Qu      12753 E=     -393.0622432163 steps=  530 RMS= 0.79260E-03 Markov E=    -402.3427637     t=    46678.7
Qu      12754 E=     -386.7426502785 steps=  541 RMS= 0.85023E-03 Markov E=    -402.3427637     t=    46680.5
Qu      12755 E=     -387.4246233385 steps=  632 RMS= 0.81880E-03 Markov E=    -402.3427637     t=    46682.9
Qu      12756 E=     -380.2295636109 steps=  694 RMS= 0.87310E-03 Markov E=    -402.3427637     t=    46685.5
Qu      12757 E=     -400.8727013392 steps=  843 RMS= 0.97865E-03 Markov E=    -402.3427637     t=    46688.9
Qu      12758 E=     -401.0130656902 steps=  832 RMS= 0.91021E-03 Markov E=    -402.3427637     t=    46692.3
Qu      12759 E=     -401.2023019025 steps=  585 RMS= 0.37239E-03 Markov E=    -402.3427637     t=    46694.5
Qu      12760 E=     -401.2022976703 steps=  536 RMS= 0.90155E-03 Markov E=    -401.2023019     t=    46696.3
Qu      12761 E=     -400.9901333399 steps=  733 RMS= 0.98277E-03 Markov E=    -401.2022977     t=    46699.3
Qu      12762 E=     -401.0892149400 steps=  548 RMS= 0.83410E-03 Markov E=    -400.9901333     t=    46701.2
Qu      12763 E=     -400.6030654697 steps=  614 RMS= 0.76011E-03 Markov E=    -401.0892149     t=    46703.5
Qu      12764 E=     -401.0891675465 steps=  551 RMS= 0.85950E-03 Markov E=    -401.0892149     t=    46705.4
Qu      12765 E=     -402.2375513729 steps=  832 RMS= 0.78235E-03 Markov E=    -401.0891675     t=    46708.9
Qu      12766 E=     -400.9901943706 steps=  402 RMS= 0.79992E-03 Markov E=    -402.2375514     t=    46710.2
Qu      12767 E=     -396.0566574121 steps=  541 RMS= 0.83803E-03 Markov E=    -400.9901944     t=    46712.0
Qu      12768 E=   146747.4699586228 steps= 4082 RMS= 0.99762E-03 Markov E=    -400.9901944     t=    46733.7
Qu      12769 E=     -400.9901202082 steps=  394 RMS= 0.92496E-03 Markov E=    -400.9901944     t=    46734.9
Qu      12770 E=     3272.4910085949 steps=  623 RMS= 0.94617E-03 Markov E=    -400.9901202     t=    46737.2
Qu      12771 E=     -401.0892025609 steps=  492 RMS= 0.75388E-03 Markov E=    -400.9901202     t=    46738.8
Qu      12772 E=     -401.0891764223 steps=  375 RMS= 0.88102E-03 Markov E=    -401.0892026     t=    46739.9
Qu      12773 E=     -395.8037080235 steps=  825 RMS= 0.89653E-03 Markov E=    -401.0891764     t=    46743.4
Qu      12774 E=     -401.0891860176 steps=  603 RMS= 0.93344E-03 Markov E=    -401.0891764     t=    46745.6
Qu      12775 E=     -394.9860418920 steps=  652 RMS= 0.94742E-03 Markov E=    -401.0891860     t=    46748.1
Qu      12776 E=     -401.0892353086 steps=  563 RMS= 0.92300E-03 Markov E=    -401.0891860     t=    46750.2
Qu      12777 E=     -396.6897993258 steps=  851 RMS= 0.93255E-03 Markov E=    -401.0892353     t=    46753.6
Qu      12778 E=     -395.6751898310 steps=  732 RMS= 0.89318E-03 Markov E=    -401.0892353     t=    46756.6
Qu      12779 E=     -401.0892296037 steps=  742 RMS= 0.73231E-03 Markov E=    -401.0892353     t=    46759.6
Qu      12780 E=     -402.2121211891 steps=  687 RMS= 0.94325E-03 Markov E=    -401.0892296     t=    46762.2
Qu      12781 E=     -392.7972197040 steps=  889 RMS= 0.93924E-03 Markov E=    -402.2121212     t=    46766.0
Qu      12782 E=     -402.2111612418 steps=  810 RMS= 0.92600E-03 Markov E=    -402.2121212     t=    46769.3
Qu      12783 E=     -398.7665057326 steps=  689 RMS= 0.84370E-03 Markov E=    -402.2111612     t=    46772.0
Qu      12784 E=     -392.8160082863 steps=  836 RMS= 0.85148E-03 Markov E=    -402.2111612     t=    46775.5
Qu      12785 E=     -400.0901760527 steps=  485 RMS= 0.89146E-03 Markov E=    -402.2111612     t=    46777.1
Qu      12786 E=     -402.2086215100 steps=  829 RMS= 0.85410E-03 Markov E=    -402.2111612     t=    46780.5
Qu      12787 E=     -402.2086769253 steps=  866 RMS= 0.87372E-03 Markov E=    -402.2086215     t=    46784.2
Qu      12788 E=     -393.3975844231 steps=  617 RMS= 0.87937E-03 Markov E=    -402.2086769     t=    46786.4
Qu      12789 E=     -391.6347233325 steps=  760 RMS= 0.90483E-03 Markov E=    -402.2086769     t=    46789.5
Qu      12790 E=     -396.4094927294 steps=  777 RMS= 0.84010E-03 Markov E=    -402.2086769     t=    46792.5
Qu      12791 E=     -399.8397596555 steps=  740 RMS= 0.91950E-03 Markov E=    -402.2086769     t=    46795.3
Qu      12792 E=     -402.2086564770 steps=  508 RMS= 0.79064E-03 Markov E=    -399.8397597     t=    46797.0
Qu      12793 E=     -381.8328754289 steps=  773 RMS= 0.65830E-03 Markov E=    -402.2086565     t=    46800.2
Qu      12794 E=     -402.2086618153 steps=  546 RMS= 0.94133E-03 Markov E=    -402.2086565     t=    46802.1
Qu      12795 E=     -397.5076671823 steps=  534 RMS= 0.96845E-03 Markov E=    -402.2086618     t=    46804.0
Qu      12796 E=     -394.5958245351 steps=  457 RMS= 0.98644E-03 Markov E=    -402.2086618     t=    46805.4
Qu      12797 E=     -402.2086713900 steps=  745 RMS= 0.94534E-03 Markov E=    -402.2086618     t=    46808.4
Qu      12798 E=     -387.7229762480 steps=  765 RMS= 0.88624E-03 Markov E=    -402.2086714     t=    46811.5
Qu      12799 E=     -397.4140575824 steps=  501 RMS= 0.67256E-03 Markov E=    -402.2086714     t=    46813.1
Qu      12800 E=     -402.2086547921 steps=  609 RMS= 0.95554E-03 Markov E=    -402.2086714     t=    46815.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      12801 E=     -384.1265977689 steps=  747 RMS= 0.67329E-03 Markov E=    -402.2086548     t=    46818.5
Qu      12802 E=     -402.2085856205 steps=  424 RMS= 0.97482E-03 Markov E=    -402.2086548     t=    46819.8
Qu      12803 E=     -397.4141002960 steps=  521 RMS= 0.84481E-03 Markov E=    -402.2085856     t=    46821.6
Qu      12804 E=     -388.3845015928 steps=  686 RMS= 0.88997E-03 Markov E=    -402.2085856     t=    46824.2
Qu      12805 E=     -398.5789880663 steps=  662 RMS= 0.90002E-03 Markov E=    -402.2085856     t=    46826.7
Qu      12806 E=     -398.6721144761 steps=  435 RMS= 0.75635E-03 Markov E=    -398.5789881     t=    46828.0
Qu      12807 E=     -398.9921745012 steps=  446 RMS= 0.91611E-03 Markov E=    -398.6721145     t=    46829.4
Qu      12808 E=     -398.9921818893 steps=  523 RMS= 0.89779E-03 Markov E=    -398.9921745     t=    46831.2
Qu      12809 E=     -396.0566674046 steps=  470 RMS= 0.93919E-03 Markov E=    -398.9921819     t=    46832.7
Qu      12810 E=     -402.0796359132 steps=  917 RMS= 0.93081E-03 Markov E=    -396.0566674     t=    46836.6
Qu      12811 E=     -392.9685774470 steps=  649 RMS= 0.90684E-03 Markov E=    -402.0796359     t=    46839.0
Qu      12812 E=     -399.9932450932 steps=  729 RMS= 0.93555E-03 Markov E=    -402.0796359     t=    46841.9
Qu      12813 E=     -395.7864243012 steps=  686 RMS= 0.80104E-03 Markov E=    -399.9932451     t=    46844.6
Qu      12814 E=     -400.9901889838 steps=  487 RMS= 0.71823E-03 Markov E=    -399.9932451     t=    46846.2
Qu      12815 E=     3274.1472620373 steps=  564 RMS= 0.92389E-03 Markov E=    -400.9901890     t=    46848.2
Qu      12816 E=     2972.5237203778 steps=  668 RMS= 0.95602E-03 Markov E=    -400.9901890     t=    46850.8
Qu      12817 E=     -396.4844097706 steps=  844 RMS= 0.68325E-03 Markov E=    -400.9901890     t=    46854.3
Qu      12818 E=     -397.1767554213 steps=  495 RMS= 0.95744E-03 Markov E=    -400.9901890     t=    46855.9
Qu      12819 E=     -400.2955059950 steps=  488 RMS= 0.95784E-03 Markov E=    -400.9901890     t=    46857.5
Qu      12820 E=     -397.1031843213 steps=  446 RMS= 0.95201E-03 Markov E=    -400.2955060     t=    46858.9
Qu      12821 E=     -399.6888670401 steps=  672 RMS= 0.95919E-03 Markov E=    -400.2955060     t=    46861.5
Qu      12822 E=     3270.3226880007 steps=  777 RMS= 0.91763E-03 Markov E=    -400.2955060     t=    46864.7
Qu      12823 E=     -402.2086367347 steps=  762 RMS= 0.95974E-03 Markov E=    -400.2955060     t=    46867.8
Qu      12824 E=     -386.8429639917 steps=  867 RMS= 0.70462E-03 Markov E=    -402.2086367     t=    46871.3
Qu      12825 E=     -402.2086858720 steps=  888 RMS= 0.84134E-03 Markov E=    -402.2086367     t=    46875.2
Qu      12826 E=     -402.2086727089 steps=  501 RMS= 0.54404E-03 Markov E=    -402.2086859     t=    46876.9
Qu      12827 E=     -398.5394799524 steps=  626 RMS= 0.77476E-03 Markov E=    -402.2086727     t=    46879.2
Qu      12828 E=     -404.3461467366 steps=  532 RMS= 0.96333E-03 Markov E=    -398.5394800     t=    46881.0
Qu      12829 E=     -393.1841358517 steps=  750 RMS= 0.61634E-03 Markov E=    -404.3461467     t=    46884.0
Qu      12830 E=     -388.0958801655 steps=  677 RMS= 0.83409E-03 Markov E=    -404.3461467     t=    46886.7
Qu      12831 E=     -390.9296741320 steps=  743 RMS= 0.99165E-03 Markov E=    -404.3461467     t=    46889.5
Qu      12832 E=     -391.6355719573 steps=  531 RMS= 0.99016E-03 Markov E=    -404.3461467     t=    46891.3
Qu      12833 E=     -396.4749024083 steps=  478 RMS= 0.83040E-03 Markov E=    -404.3461467     t=    46892.8
Qu      12834 E=     -396.8102342373 steps=  510 RMS= 0.97506E-03 Markov E=    -404.3461467     t=    46894.6
Qu      12835 E=     -396.4745314077 steps=  559 RMS= 0.96743E-03 Markov E=    -404.3461467     t=    46896.5
Qu      12836 E=     -404.5794137023 steps=  583 RMS= 0.98035E-03 Markov E=    -404.3461467     t=    46898.6
Qu      12837 E=     -404.5794230879 steps=  777 RMS= 0.99932E-03 Markov E=    -404.5794137     t=    46901.8
Qu      12838 E=     -404.5794426485 steps=  482 RMS= 0.86500E-03 Markov E=    -404.5794231     t=    46903.4
Qu      12839 E=     -404.5789946376 steps=  499 RMS= 0.95894E-03 Markov E=    -404.5794426     t=    46905.1
Qu      12840 E=     -404.5793647885 steps=  398 RMS= 0.94671E-03 Markov E=    -404.5789946     t=    46906.3
Qu      12841 E=     -396.4861859212 steps=  501 RMS= 0.81133E-03 Markov E=    -404.5793648     t=    46908.0
Qu      12842 E=     -395.7074230024 steps=  488 RMS= 0.64963E-03 Markov E=    -404.5793648     t=    46909.5
Qu      12843 E=     -404.3455520699 steps=  511 RMS= 0.84556E-03 Markov E=    -404.5793648     t=    46911.3
Qu      12844 E=     -404.3456288765 steps=  482 RMS= 0.92185E-03 Markov E=    -404.3455521     t=    46912.8
Qu      12845 E=   297187.4071881959 steps= 4370 RMS= 0.72255E-03 Markov E=    -404.3456289     t=    46934.8
Qu      12846 E=     -404.3447237166 steps=  461 RMS= 0.92043E-03 Markov E=    -404.3456289     t=    46936.3
Qu      12847 E=     -403.1217040383 steps=  520 RMS= 0.91559E-03 Markov E=    -404.3447237     t=    46938.1
Qu      12848 E=     -400.3959045015 steps=  568 RMS= 0.96448E-03 Markov E=    -404.3447237     t=    46940.2
Qu      12849 E=     -404.3455890180 steps=  415 RMS= 0.97413E-03 Markov E=    -404.3447237     t=    46941.4
Qu      12850 E=     -401.2730756594 steps=  680 RMS= 0.94754E-03 Markov E=    -404.3455890     t=    46944.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      12851 E=     -404.7132028831 steps=  474 RMS= 0.87777E-03 Markov E=    -404.3455890     t=    46945.7
Qu      12852 E=     -404.7763155833 steps=  666 RMS= 0.90747E-03 Markov E=    -404.7132029     t=    46948.3
Qu      12853 E=     -403.4617414659 steps=  732 RMS= 0.95844E-03 Markov E=    -404.7763156     t=    46951.2
Qu      12854 E=     -404.7763480303 steps=  688 RMS= 0.84937E-03 Markov E=    -404.7763156     t=    46953.8
Qu      12855 E=     -402.4607939336 steps=  970 RMS= 0.97728E-03 Markov E=    -404.7763480     t=    46958.0
Qu      12856 E=     -395.3279994625 steps=  472 RMS= 0.98398E-03 Markov E=    -404.7763480     t=    46959.6
Qu      12857 E=     -404.7763276292 steps=  619 RMS= 0.50648E-03 Markov E=    -404.7763480     t=    46961.9
Qu      12858 E=     -404.7763443585 steps=  490 RMS= 0.98800E-03 Markov E=    -404.7763276     t=    46963.6
Qu      12859 E=     -398.0650643525 steps=  618 RMS= 0.92474E-03 Markov E=    -404.7763444     t=    46965.9
Qu      12860 E=     -401.3175099717 steps=  633 RMS= 0.63886E-03 Markov E=    -404.7763444     t=    46968.3
Qu      12861 E=     -398.2214488310 steps= 1034 RMS= 0.77221E-03 Markov E=    -404.7763444     t=    46972.8
Qu      12862 E=     -404.7763570459 steps=  596 RMS= 0.64993E-03 Markov E=    -404.7763444     t=    46975.0
Qu      12863 E=     -404.7763021476 steps=  698 RMS= 0.95364E-03 Markov E=    -404.7763570     t=    46977.7
Qu      12864 E=     -397.8294149550 steps=  683 RMS= 0.90021E-03 Markov E=    -404.7763021     t=    46980.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12865  did not converge
Qu      12865 E=   552740.7185947446 steps= 6608 RMS= 0.38367E-02 Markov E=    -404.7763021     t=    47016.1
Qu      12866 E=     -391.9101674157 steps=  638 RMS= 0.87713E-03 Markov E=    -404.7763021     t=    47018.5
Qu      12867 E=     -396.1512008107 steps=  648 RMS= 0.91070E-03 Markov E=    -404.7763021     t=    47021.0
Qu      12868 E=     -400.3714324177 steps=  615 RMS= 0.59589E-03 Markov E=    -404.7763021     t=    47023.2
Qu      12869 E=     -403.2957492918 steps=  654 RMS= 0.65952E-03 Markov E=    -404.7763021     t=    47025.7
Qu      12870 E=     -395.0578404503 steps=  590 RMS= 0.79793E-03 Markov E=    -403.2957493     t=    47027.9
Qu      12871 E=     3001.0445743836 steps=  706 RMS= 0.96730E-03 Markov E=    -403.2957493     t=    47030.6
Qu      12872 E=     -395.9811262481 steps=  634 RMS= 0.96292E-03 Markov E=    -403.2957493     t=    47033.0
WARNING - Quench   12873  did not converge
Qu      12873 E=   971686.0086627337 steps=10000 RMS= 0.30970     Markov E=    -403.2957493     t=    47086.7
Qu      12874 E=     -403.2947161465 steps=  664 RMS= 0.76165E-03 Markov E=    -403.2957493     t=    47089.3
Qu      12875 E=     -403.2948961979 steps=  611 RMS= 0.95219E-03 Markov E=    -403.2947161     t=    47091.6
Qu      12876 E=     -401.7140935871 steps=  706 RMS= 0.70441E-03 Markov E=    -403.2948962     t=    47094.3
Qu      12877 E=     -403.2947946102 steps=  403 RMS= 0.97322E-03 Markov E=    -403.2948962     t=    47095.5
Qu      12878 E=     -403.2947683964 steps=  555 RMS= 0.85039E-03 Markov E=    -403.2947946     t=    47097.5
Qu      12879 E=     -403.6259872951 steps=  808 RMS= 0.93861E-03 Markov E=    -403.2947684     t=    47100.9
Qu      12880 E=     -403.6203101663 steps=  488 RMS= 0.76992E-03 Markov E=    -403.6259873     t=    47102.5
Qu      12881 E=     2086.1402557810 steps=  510 RMS= 0.97346E-03 Markov E=    -403.6203102     t=    47104.2
Qu      12882 E=     -403.6201595613 steps=  591 RMS= 0.94275E-03 Markov E=    -403.6203102     t=    47106.4
Qu      12883 E=     -403.2947258905 steps=  448 RMS= 0.90681E-03 Markov E=    -403.6201596     t=    47107.9
Qu      12884 E=     -403.2944691117 steps=  598 RMS= 0.88313E-03 Markov E=    -403.2947259     t=    47110.1
Qu      12885 E=     -390.3978383668 steps=  627 RMS= 0.81604E-03 Markov E=    -403.2944691     t=    47112.4
Qu      12886 E=     -399.6514762555 steps=  722 RMS= 0.92540E-03 Markov E=    -403.2944691     t=    47115.3
Qu      12887 E=     -392.1891154773 steps=  762 RMS= 0.99926E-03 Markov E=    -403.2944691     t=    47118.4
Qu      12888 E=     -375.3385786834 steps=  756 RMS= 0.93720E-03 Markov E=    -403.2944691     t=    47121.4
Qu      12889 E=     -401.2427541203 steps=  566 RMS= 0.97573E-03 Markov E=    -403.2944691     t=    47123.4
Qu      12890 E=     -398.4876414520 steps=  632 RMS= 0.99446E-03 Markov E=    -403.2944691     t=    47125.8
Qu      12891 E=     -403.2948138662 steps=  458 RMS= 0.51101E-03 Markov E=    -398.4876415     t=    47127.3
Qu      12892 E=     -403.2947858384 steps=  478 RMS= 0.90419E-03 Markov E=    -403.2948139     t=    47128.8
Qu      12893 E=     -403.6203709140 steps=  702 RMS= 0.98882E-03 Markov E=    -403.2947858     t=    47131.7
Qu      12894 E=     -403.6203067802 steps=  795 RMS= 0.95608E-03 Markov E=    -403.6203709     t=    47135.0
Qu      12895 E=     -394.7372523425 steps=  736 RMS= 0.85681E-03 Markov E=    -403.6203068     t=    47137.9
WARNING - Quench   12896  did not converge
Qu      12896 E=   418450.5272519328 steps=10000 RMS= 0.54289E-01 Markov E=    -403.6203068     t=    47191.6
Qu      12897 E=     -394.9270920118 steps= 1023 RMS= 0.88162E-03 Markov E=    -403.6203068     t=    47196.1
Qu      12898 E=     -397.7628910239 steps=  380 RMS= 0.98649E-03 Markov E=    -403.6203068     t=    47197.3
Qu      12899 E=     2125.0272687305 steps= 1097 RMS= 0.74158E-03 Markov E=    -403.6203068     t=    47202.1
Qu      12900 E=     -385.5817648598 steps=  580 RMS= 0.89813E-03 Markov E=    -403.6203068     t=    47204.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      12901 E=     -400.7776415431 steps=  601 RMS= 0.97275E-03 Markov E=    -403.6203068     t=    47206.6
Qu      12902 E=     -398.5176844287 steps=  832 RMS= 0.81847E-03 Markov E=    -403.6203068     t=    47210.1
Qu      12903 E=     -393.7681660546 steps=  672 RMS= 0.88525E-03 Markov E=    -403.6203068     t=    47212.7
Qu      12904 E=     -403.6202020346 steps=  662 RMS= 0.90352E-03 Markov E=    -403.6203068     t=    47215.3
Qu      12905 E=     -396.2600703906 steps=  490 RMS= 0.90157E-03 Markov E=    -403.6202020     t=    47216.9
Qu      12906 E=     -387.5773958266 steps=  568 RMS= 0.78711E-03 Markov E=    -403.6202020     t=    47218.9
WARNING - Quench   12907  did not converge
Qu      12907 E=   603268.7572618834 steps=10000 RMS=  4.5981     Markov E=    -403.6202020     t=    47273.8
Qu      12908 E=     -403.6206789015 steps=  649 RMS= 0.86837E-03 Markov E=    -403.6202020     t=    47276.3
Qu      12909 E=     -393.7560402638 steps=  702 RMS= 0.73143E-03 Markov E=    -403.6206789     t=    47279.1
Qu      12910 E=     -399.7224632215 steps=  670 RMS= 0.98259E-03 Markov E=    -403.6206789     t=    47281.7
Qu      12911 E=     -403.6203597593 steps=  757 RMS= 0.74606E-03 Markov E=    -403.6206789     t=    47284.8
Qu      12912 E=     -403.2947842480 steps=  629 RMS= 0.88898E-03 Markov E=    -403.6203598     t=    47287.2
Qu      12913 E=     -384.4697971856 steps=  567 RMS= 0.95438E-03 Markov E=    -403.6203598     t=    47289.3
Qu      12914 E=     -401.7007924787 steps=  714 RMS= 0.91657E-03 Markov E=    -403.6203598     t=    47292.1
Qu      12915 E=     -399.2157680937 steps=  668 RMS= 0.94890E-03 Markov E=    -403.6203598     t=    47294.7
Qu      12916 E=     -403.8081665519 steps=  756 RMS= 0.96871E-03 Markov E=    -403.6203598     t=    47297.8
Qu      12917 E=     2763.6469022721 steps=  592 RMS= 0.94164E-03 Markov E=    -403.8081666     t=    47300.0
Qu      12918 E=     -395.7841219124 steps=  468 RMS= 0.89585E-03 Markov E=    -403.8081666     t=    47301.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   12919  did not converge
Qu      12919 E=     2081.9383068778 steps=  992 RMS= 0.14582E-01 Markov E=    -403.8081666     t=    47306.0
Qu      12920 E=     -403.8061749098 steps=  605 RMS= 0.96647E-03 Markov E=    -403.8081666     t=    47308.3
Qu      12921 E=     -394.7372463578 steps=  614 RMS= 0.85127E-03 Markov E=    -403.8061749     t=    47310.5
Qu      12922 E=     -398.6009073424 steps=  494 RMS= 0.99216E-03 Markov E=    -403.8061749     t=    47312.2
Qu      12923 E=     -397.0292960992 steps=  533 RMS= 0.92814E-03 Markov E=    -403.8061749     t=    47314.1
Qu      12924 E=     -395.6908363360 steps=  577 RMS= 0.95746E-03 Markov E=    -403.8061749     t=    47316.1
Qu      12925 E=     -403.6203550066 steps=  739 RMS= 0.82364E-03 Markov E=    -403.8061749     t=    47319.2
Qu      12926 E=     -384.7034647941 steps=  916 RMS= 0.88642E-03 Markov E=    -403.6203550     t=    47323.1
Qu      12927 E=     -403.6203873075 steps=  785 RMS= 0.97894E-03 Markov E=    -403.6203550     t=    47326.5
Qu      12928 E=     -394.4941761830 steps=  821 RMS= 0.86260E-03 Markov E=    -403.6203873     t=    47329.8
Qu      12929 E=   149362.8117820943 steps= 4266 RMS= 0.99382E-03 Markov E=    -403.6203873     t=    47351.6
Qu      12930 E=     -401.8375628355 steps=  477 RMS= 0.95478E-03 Markov E=    -403.6203873     t=    47353.2
Qu      12931 E=     -398.8439226220 steps=  490 RMS= 0.94562E-03 Markov E=    -403.6203873     t=    47354.8
Qu      12932 E=     -389.9984085763 steps=  557 RMS= 0.98154E-03 Markov E=    -403.6203873     t=    47356.7
Qu      12933 E=     -403.6224771772 steps=  705 RMS= 0.92076E-03 Markov E=    -403.6203873     t=    47359.5
Qu      12934 E=     -392.6323757710 steps=  929 RMS= 0.91965E-03 Markov E=    -403.6224772     t=    47363.5
Qu      12935 E=     -401.5453888391 steps=  630 RMS= 0.99691E-03 Markov E=    -403.6224772     t=    47365.9
Qu      12936 E=     -399.6515708365 steps=  471 RMS= 0.98801E-03 Markov E=    -401.5453888     t=    47367.4
Qu      12937 E=     -403.6203290211 steps=  596 RMS= 0.91837E-03 Markov E=    -401.5453888     t=    47369.7
Qu      12938 E=     -394.8186336794 steps=  618 RMS= 0.74451E-03 Markov E=    -403.6203290     t=    47371.9
Qu      12939 E=     -397.7629146670 steps=  403 RMS= 0.96516E-03 Markov E=    -403.6203290     t=    47373.1
Qu      12940 E=     -396.2601178273 steps=  660 RMS= 0.51507E-03 Markov E=    -403.6203290     t=    47375.5
Qu      12941 E=     -391.3624397908 steps=  703 RMS= 0.77748E-03 Markov E=    -403.6203290     t=    47378.3
Qu      12942 E=     -385.7188470165 steps=  477 RMS= 0.91363E-03 Markov E=    -403.6203290     t=    47379.8
Qu      12943 E=     -403.6202836606 steps=  742 RMS= 0.87409E-03 Markov E=    -403.6203290     t=    47382.9
Qu      12944 E=     -397.1964617254 steps=  785 RMS= 0.60222E-03 Markov E=    -403.6202837     t=    47386.2
Qu      12945 E=     -393.0558982405 steps=  724 RMS= 0.87250E-03 Markov E=    -403.6202837     t=    47389.0
Qu      12946 E=     -399.8524763590 steps=  696 RMS= 0.78959E-03 Markov E=    -403.6202837     t=    47391.7
Qu      12947 E=     -401.6952043193 steps=  453 RMS= 0.70535E-03 Markov E=    -403.6202837     t=    47393.2
Qu      12948 E=     -394.3507392324 steps=  489 RMS= 0.74913E-03 Markov E=    -403.6202837     t=    47394.8
Qu      12949 E=     2989.3702982923 steps= 1246 RMS= 0.67157E-03 Markov E=    -403.6202837     t=    47400.4
WARNING - Quench   12950  did not converge
Qu      12950 E=   415035.6055278949 steps=10000 RMS= 0.19249E-01 Markov E=    -403.6202837     t=    47455.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      12951 E=     -378.5227008244 steps=  646 RMS= 0.88106E-03 Markov E=    -403.6202837     t=    47457.8
Qu      12952 E=     -393.9673586209 steps=  510 RMS= 0.91615E-03 Markov E=    -403.6202837     t=    47459.6
Qu      12953 E=     -395.8389931431 steps=  570 RMS= 0.97508E-03 Markov E=    -403.6202837     t=    47461.7
Qu      12954 E=     -394.7344637388 steps=  778 RMS= 0.96008E-03 Markov E=    -403.6202837     t=    47464.9
Qu      12955 E=     -389.4036728583 steps= 1030 RMS= 0.96167E-03 Markov E=    -403.6202837     t=    47469.4
Qu      12956 E=     -397.1525425820 steps=  548 RMS= 0.83613E-03 Markov E=    -403.6202837     t=    47471.3
Qu      12957 E=     -400.6246311154 steps=  712 RMS= 0.96112E-03 Markov E=    -403.6202837     t=    47474.2
Qu      12958 E=     -392.2446386797 steps=  663 RMS= 0.95694E-03 Markov E=    -403.6202837     t=    47476.7
Qu      12959 E=     -390.8520681006 steps=  901 RMS= 0.97580E-03 Markov E=    -403.6202837     t=    47480.6
Qu      12960 E=     -403.2864348564 steps=  839 RMS= 0.87603E-03 Markov E=    -403.6202837     t=    47484.1
Qu      12961 E=     -403.9383415941 steps=  701 RMS= 0.55729E-03 Markov E=    -403.2864349     t=    47486.9
Qu      12962 E=     -395.0265642713 steps=  667 RMS= 0.75763E-03 Markov E=    -403.9383416     t=    47489.4
Qu      12963 E=     -396.2601296734 steps=  537 RMS= 0.99532E-03 Markov E=    -403.9383416     t=    47491.3
Qu      12964 E=     -395.0265866977 steps=  666 RMS= 0.93474E-03 Markov E=    -403.9383416     t=    47493.7
Qu      12965 E=     -389.0150987875 steps=  800 RMS= 0.95826E-03 Markov E=    -403.9383416     t=    47497.0
Qu      12966 E=     -400.9200709997 steps=  452 RMS= 0.90988E-03 Markov E=    -403.9383416     t=    47498.5
Qu      12967 E=     -396.4749585118 steps=  491 RMS= 0.83723E-03 Markov E=    -403.9383416     t=    47500.1
Qu      12968 E=     -399.8171697632 steps=  540 RMS= 0.88750E-03 Markov E=    -403.9383416     t=    47502.0
Qu      12969 E=     -403.7646603081 steps=  435 RMS= 0.86289E-03 Markov E=    -403.9383416     t=    47503.4
Qu      12970 E=     2781.1583236334 steps=  573 RMS= 0.77553E-03 Markov E=    -403.7646603     t=    47505.5
Qu      12971 E=     -403.7646545324 steps=  742 RMS= 0.98545E-03 Markov E=    -403.7646603     t=    47508.6
Qu      12972 E=     -394.5464081502 steps=  609 RMS= 0.98233E-03 Markov E=    -403.7646545     t=    47510.9
Qu      12973 E=     -392.8138021117 steps= 1147 RMS= 0.99930E-03 Markov E=    -403.7646545     t=    47516.0
Qu      12974 E=     -391.6050522424 steps=  820 RMS= 0.77870E-03 Markov E=    -403.7646545     t=    47519.3
Qu      12975 E=     3265.6940326933 steps=  698 RMS= 0.99099E-03 Markov E=    -403.7646545     t=    47522.1
Qu      12976 E=     -379.7247483943 steps=  896 RMS= 0.84074E-03 Markov E=    -403.7646545     t=    47525.8
Qu      12977 E=     -403.7645785622 steps=  737 RMS= 0.92483E-03 Markov E=    -403.7646545     t=    47528.8
Qu      12978 E=     -392.1649002255 steps=  744 RMS= 0.97308E-03 Markov E=    -403.7645786     t=    47531.8
Qu      12979 E=     -395.1976308490 steps=  811 RMS= 0.89726E-03 Markov E=    -403.7645786     t=    47535.2
Qu      12980 E=     -396.4434016998 steps=  675 RMS= 0.98778E-03 Markov E=    -403.7645786     t=    47537.7
Qu      12981 E=     -401.3070371526 steps=  706 RMS= 0.99232E-03 Markov E=    -403.7645786     t=    47540.5
Qu      12982 E=     -403.7646649688 steps=  435 RMS= 0.96012E-03 Markov E=    -403.7645786     t=    47541.9
Qu      12983 E=     -395.5261882640 steps=  661 RMS= 0.88407E-03 Markov E=    -403.7646650     t=    47544.4
Qu      12984 E=     -393.7911196586 steps=  713 RMS= 0.71054E-03 Markov E=    -403.7646650     t=    47547.2
Qu      12985 E=     -401.5079586671 steps=  550 RMS= 0.95970E-03 Markov E=    -403.7646650     t=    47549.2
Qu      12986 E=     -403.7687520558 steps=  801 RMS= 0.90999E-03 Markov E=    -401.5079587     t=    47552.5
Qu      12987 E=     -394.0315646596 steps=  461 RMS= 0.98800E-03 Markov E=    -403.7687521     t=    47554.0
Qu      12988 E=     -402.5841925914 steps=  481 RMS= 0.68773E-03 Markov E=    -403.7687521     t=    47555.6
Qu      12989 E=     -396.7707476200 steps=  479 RMS= 0.77014E-03 Markov E=    -403.7687521     t=    47557.2
Qu      12990 E=     -400.9636126309 steps=  574 RMS= 0.99997E-03 Markov E=    -403.7687521     t=    47559.3
Qu      12991 E=     -394.1591458536 steps=  720 RMS= 0.98535E-03 Markov E=    -403.7687521     t=    47562.1
Qu      12992 E=     -403.7646249363 steps=  546 RMS= 0.94658E-03 Markov E=    -403.7687521     t=    47564.1
Qu      12993 E=     -403.7646664645 steps=  455 RMS= 0.84443E-03 Markov E=    -403.7646249     t=    47565.5
Qu      12994 E=     -403.7646348152 steps=  482 RMS= 0.96349E-03 Markov E=    -403.7646665     t=    47567.1
Qu      12995 E=     -400.9570072519 steps=  550 RMS= 0.87722E-03 Markov E=    -403.7646348     t=    47569.1
Qu      12996 E=     -392.4469194465 steps=  691 RMS= 0.99289E-03 Markov E=    -403.7646348     t=    47571.9
Qu      12997 E=     -403.6101115990 steps=  687 RMS= 0.97097E-03 Markov E=    -403.7646348     t=    47574.6
Qu      12998 E=     -385.9656846225 steps=  812 RMS= 0.84686E-03 Markov E=    -403.6101116     t=    47577.8
Qu      12999 E=     -391.9171627263 steps=  740 RMS= 0.66517E-03 Markov E=    -403.6101116     t=    47580.8
Qu      13000 E=     -403.6203325420 steps=  458 RMS= 0.83530E-03 Markov E=    -403.6101116     t=    47582.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      13001 E=     -396.2600663455 steps=  568 RMS= 0.73955E-03 Markov E=    -403.6203325     t=    47584.4
Qu      13002 E=     -400.0617930239 steps=  438 RMS= 0.86543E-03 Markov E=    -403.6203325     t=    47585.8
Qu      13003 E=     -403.2947613971 steps=  673 RMS= 0.87333E-03 Markov E=    -403.6203325     t=    47588.4
Qu      13004 E=     -403.6203476922 steps=  704 RMS= 0.64672E-03 Markov E=    -403.2947614     t=    47591.3
Qu      13005 E=     2062.9663530805 steps=  471 RMS= 0.95099E-03 Markov E=    -403.6203477     t=    47592.8
Qu      13006 E=     -399.4043676124 steps=  800 RMS= 0.66655E-03 Markov E=    -403.6203477     t=    47596.1
Qu      13007 E=     -401.6951458931 steps=  604 RMS= 0.88316E-03 Markov E=    -403.6203477     t=    47598.4
Qu      13008 E=     -391.4556412986 steps=  511 RMS= 0.77976E-03 Markov E=    -401.6951459     t=    47600.1
Qu      13009 E=     -394.7371993418 steps=  654 RMS= 0.95862E-03 Markov E=    -401.6951459     t=    47602.5
Qu      13010 E=     -398.7090354590 steps=  855 RMS= 0.87841E-03 Markov E=    -401.6951459     t=    47606.0
Qu      13011 E=     2084.9163167081 steps=  583 RMS= 0.98537E-03 Markov E=    -401.6951459     t=    47608.1
Qu      13012 E=     -394.4073379468 steps=  597 RMS= 0.98940E-03 Markov E=    -401.6951459     t=    47610.3
WARNING - Quench   13013  did not converge
Qu      13013 E=  1029146.9468454320 steps=10000 RMS= 0.49772     Markov E=    -401.6951459     t=    47663.7
Qu      13014 E=     -399.9130517428 steps=  511 RMS= 0.99274E-03 Markov E=    -401.6951459     t=    47665.5
Qu      13015 E=     -400.7999242494 steps=  732 RMS= 0.91491E-03 Markov E=    -401.6951459     t=    47668.4
Qu      13016 E=     -386.9000239092 steps= 1108 RMS= 0.62794E-03 Markov E=    -400.7999242     t=    47673.3
Qu      13017 E=     -396.9076341794 steps=  672 RMS= 0.87122E-03 Markov E=    -400.7999242     t=    47675.9
Qu      13018 E=     -400.7777069359 steps=  416 RMS= 0.91543E-03 Markov E=    -400.7999242     t=    47677.2
Qu      13019 E=     -400.7999105519 steps=  466 RMS= 0.84415E-03 Markov E=    -400.7777069     t=    47678.7
Qu      13020 E=     -398.7287729513 steps=  730 RMS= 0.94107E-03 Markov E=    -400.7999106     t=    47681.5
Qu      13021 E=     -392.0041544594 steps=  430 RMS= 0.88091E-03 Markov E=    -400.7999106     t=    47682.8
Qu      13022 E=     -386.3021815017 steps=  704 RMS= 0.89539E-03 Markov E=    -400.7999106     t=    47685.5
Qu      13023 E=     -403.6202995644 steps=  558 RMS= 0.93609E-03 Markov E=    -400.7999106     t=    47687.5
Qu      13024 E=     -403.2947630840 steps=  664 RMS= 0.97526E-03 Markov E=    -403.6202996     t=    47690.6
Qu      13025 E=     -403.8061780369 steps=  732 RMS= 0.55541E-03 Markov E=    -403.2947631     t=    47693.6
Qu      13026 E=     -397.3437050752 steps=  698 RMS= 0.83037E-03 Markov E=    -403.8061780     t=    47696.8
Qu      13027 E=     -403.0335547870 steps=  687 RMS= 0.88732E-03 Markov E=    -403.8061780     t=    47699.5
Qu      13028 E=     -389.9788350933 steps=  858 RMS= 0.84510E-03 Markov E=    -403.0335548     t=    47703.0
Qu      13029 E=     -400.7999215740 steps=  609 RMS= 0.98183E-03 Markov E=    -403.0335548     t=    47705.3
Qu      13030 E=     -403.6694708900 steps=  766 RMS= 0.88289E-03 Markov E=    -403.0335548     t=    47708.4
Qu      13031 E=     -403.2957820590 steps=  595 RMS= 0.73977E-03 Markov E=    -403.6694709     t=    47710.6
Qu      13032 E=     -403.6202047085 steps=  661 RMS= 0.94668E-03 Markov E=    -403.2957821     t=    47713.1
Qu      13033 E=     -390.6044722350 steps= 1086 RMS= 0.85193E-03 Markov E=    -403.6202047     t=    47718.5
Qu      13034 E=     -374.9764461797 steps=  596 RMS= 0.92790E-03 Markov E=    -403.6202047     t=    47720.7
Qu      13035 E=     -403.6199867482 steps=  661 RMS= 0.97316E-03 Markov E=    -403.6202047     t=    47723.4
Qu      13036 E=     -392.2215820181 steps=  719 RMS= 0.90431E-03 Markov E=    -403.6199867     t=    47726.3
Qu      13037 E=     -379.3001106448 steps=  807 RMS= 0.74680E-03 Markov E=    -403.6199867     t=    47729.7
Qu      13038 E=     -388.8132215069 steps=  665 RMS= 0.92723E-03 Markov E=    -403.6199867     t=    47732.3
Qu      13039 E=     -394.7888278152 steps=  798 RMS= 0.99661E-03 Markov E=    -403.6199867     t=    47735.6
Qu      13040 E=     -395.3221615256 steps=  955 RMS= 0.73903E-03 Markov E=    -403.6199867     t=    47739.8
Qu      13041 E=     -403.2954235510 steps=  664 RMS= 0.88378E-03 Markov E=    -403.6199867     t=    47742.4
Qu      13042 E=     -403.2947653480 steps=  475 RMS= 0.98422E-03 Markov E=    -403.2954236     t=    47744.0
Qu      13043 E=     -390.2233228771 steps=  800 RMS= 0.62002E-03 Markov E=    -403.2947653     t=    47747.1
Qu      13044 E=     -403.2947833739 steps=  436 RMS= 0.73405E-03 Markov E=    -403.2947653     t=    47748.5
Qu      13045 E=     -403.7646506693 steps=  653 RMS= 0.90453E-03 Markov E=    -403.2947834     t=    47751.1
Qu      13046 E=     -393.8149935789 steps=  779 RMS= 0.89195E-03 Markov E=    -403.7646507     t=    47754.2
Qu      13047 E=     -400.9567734206 steps=  719 RMS= 0.96146E-03 Markov E=    -403.7646507     t=    47757.1
Qu      13048 E=     -403.9383316300 steps=  602 RMS= 0.67574E-03 Markov E=    -400.9567734     t=    47759.4
Qu      13049 E=     -403.7646370613 steps=  553 RMS= 0.98192E-03 Markov E=    -403.9383316     t=    47761.4
Qu      13050 E=     -401.3050991365 steps=  705 RMS= 0.89306E-03 Markov E=    -403.7646371     t=    47764.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      13051 E=     -403.5998072660 steps=  814 RMS= 0.83720E-03 Markov E=    -403.7646371     t=    47767.5
Qu      13052 E=     -395.0270799720 steps=  699 RMS= 0.86003E-03 Markov E=    -403.5998073     t=    47770.2
Qu      13053 E=     -394.1969290759 steps=  409 RMS= 0.72647E-03 Markov E=    -403.5998073     t=    47771.4
Qu      13054 E=     -401.3174975771 steps=  724 RMS= 0.84564E-03 Markov E=    -403.5998073     t=    47774.3
Qu      13055 E=     -399.8144447539 steps=  920 RMS= 0.75759E-03 Markov E=    -403.5998073     t=    47778.2
Qu      13056 E=     -396.0795779054 steps=  512 RMS= 0.99446E-03 Markov E=    -403.5998073     t=    47780.0
Qu      13057 E=     -398.6659105658 steps=  805 RMS= 0.94216E-03 Markov E=    -403.5998073     t=    47783.2
Qu      13058 E=     -395.1299685731 steps=  840 RMS= 0.77565E-03 Markov E=    -403.5998073     t=    47786.8
Qu      13059 E=     -394.4099738285 steps=  649 RMS= 0.76268E-03 Markov E=    -403.5998073     t=    47789.1
Qu      13060 E=     -389.3138019109 steps=  787 RMS= 0.72329E-03 Markov E=    -403.5998073     t=    47792.4
Qu      13061 E=     -389.0985088639 steps=  774 RMS= 0.68997E-03 Markov E=    -403.5998073     t=    47795.5
Qu      13062 E=     -396.2962199120 steps=  594 RMS= 0.85721E-03 Markov E=    -403.5998073     t=    47797.6
Qu      13063 E=     -396.3995758600 steps=  554 RMS= 0.97057E-03 Markov E=    -403.5998073     t=    47799.7
Qu      13064 E=     -403.9383190288 steps=  484 RMS= 0.81068E-03 Markov E=    -403.5998073     t=    47801.3
Qu      13065 E=     -401.8375883076 steps=  485 RMS= 0.97254E-03 Markov E=    -403.9383190     t=    47802.9
Qu      13066 E=     -389.6139235001 steps=  460 RMS= 0.77888E-03 Markov E=    -403.9383190     t=    47804.4
Qu      13067 E=     -395.4696104512 steps=  409 RMS= 0.92123E-03 Markov E=    -403.9383190     t=    47805.6
Qu      13068 E=     -401.3749303754 steps=  713 RMS= 0.87516E-03 Markov E=    -403.9383190     t=    47808.5
Qu      13069 E=     -395.6854693406 steps=  586 RMS= 0.82124E-03 Markov E=    -403.9383190     t=    47810.7
Qu      13070 E=     2085.0496774394 steps=  946 RMS= 0.63250E-03 Markov E=    -403.9383190     t=    47814.8
Qu      13071 E=     -400.7240645385 steps=  578 RMS= 0.99611E-03 Markov E=    -403.9383190     t=    47817.0
Qu      13072 E=     -403.7646707803 steps=  796 RMS= 0.78258E-03 Markov E=    -403.9383190     t=    47820.3
Qu      13073 E=     -397.6454724708 steps=  654 RMS= 0.95571E-03 Markov E=    -403.7646708     t=    47822.8
Qu      13074 E=     -403.0070793107 steps=  783 RMS= 0.62489E-03 Markov E=    -403.7646708     t=    47826.0
Qu      13075 E=     -400.0791843321 steps=  626 RMS= 0.85655E-03 Markov E=    -403.7646708     t=    47828.4
Qu      13076 E=     -394.2733601556 steps=  630 RMS= 0.93664E-03 Markov E=    -400.0791843     t=    47830.8
Qu      13077 E=     -390.9769442988 steps=  651 RMS= 0.77041E-03 Markov E=    -394.2733602     t=    47833.3
Qu      13078 E=     -383.2668572012 steps=  817 RMS= 0.95832E-03 Markov E=    -394.2733602     t=    47836.6
Qu      13079 E=     -390.1670738292 steps=  569 RMS= 0.96950E-03 Markov E=    -394.2733602     t=    47838.7
Qu      13080 E=     -392.8707039151 steps=  442 RMS= 0.83711E-03 Markov E=    -394.2733602     t=    47840.1
Qu      13081 E=     -394.2733589679 steps=  395 RMS= 0.91378E-03 Markov E=    -394.2733602     t=    47841.3
Qu      13082 E=     -387.4324730116 steps=  560 RMS= 0.98575E-03 Markov E=    -394.2733590     t=    47843.3
Qu      13083 E=     -390.1084702270 steps=  678 RMS= 0.96137E-03 Markov E=    -394.2733590     t=    47845.9
Qu      13084 E=     -395.0911685109 steps=  556 RMS= 0.75697E-03 Markov E=    -394.2733590     t=    47847.9
Qu      13085 E=     -386.4637518201 steps=  639 RMS= 0.95111E-03 Markov E=    -395.0911685     t=    47850.3
Qu      13086 E=     -394.7863997937 steps=  503 RMS= 0.76887E-03 Markov E=    -395.0911685     t=    47852.0
Qu      13087 E=     -386.9804446694 steps=  901 RMS= 0.80545E-03 Markov E=    -394.7863998     t=    47855.7
Qu      13088 E=     -394.7863452545 steps=  369 RMS= 0.93384E-03 Markov E=    -394.7863998     t=    47856.8
Qu      13089 E=     -384.3145239497 steps=  628 RMS= 0.95195E-03 Markov E=    -394.7863453     t=    47859.2
Qu      13090 E=     -387.9893150076 steps=  515 RMS= 0.78312E-03 Markov E=    -394.7863453     t=    47860.9
Qu      13091 E=     -394.7864850070 steps=  510 RMS= 0.95379E-03 Markov E=    -394.7863453     t=    47862.6
Qu      13092 E=     -394.7864641581 steps=  466 RMS= 0.83786E-03 Markov E=    -394.7864850     t=    47864.1
Qu      13093 E=     -394.7864393063 steps=  552 RMS= 0.99325E-03 Markov E=    -394.7864642     t=    47866.1
Qu      13094 E=     -394.7864474997 steps=  422 RMS= 0.90900E-03 Markov E=    -394.7864393     t=    47867.4
Qu      13095 E=     -390.2440712489 steps=  685 RMS= 0.95115E-03 Markov E=    -394.7864475     t=    47870.0
Qu      13096 E=     -391.6676193463 steps=  540 RMS= 0.96760E-03 Markov E=    -394.7864475     t=    47871.9
Qu      13097 E=     -394.2137722596 steps=  617 RMS= 0.82209E-03 Markov E=    -394.7864475     t=    47874.3
Qu      13098 E=     -390.8585267938 steps=  503 RMS= 0.97760E-03 Markov E=    -394.2137723     t=    47875.9
Qu      13099 E=     -387.3924621348 steps=  837 RMS= 0.76568E-03 Markov E=    -394.2137723     t=    47879.3
Qu      13100 E=     -382.1167261592 steps=  901 RMS= 0.91846E-03 Markov E=    -394.2137723     t=    47883.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      13101 E=     -364.9925800314 steps=  729 RMS= 0.99333E-03 Markov E=    -394.2137723     t=    47886.0
Qu      13102 E=     -390.4559654327 steps=  412 RMS= 0.65861E-03 Markov E=    -394.2137723     t=    47887.3
Qu      13103 E=     -386.0609652714 steps=  447 RMS= 0.87869E-03 Markov E=    -394.2137723     t=    47888.6
Qu      13104 E=     -394.2137668219 steps=  474 RMS= 0.59957E-03 Markov E=    -394.2137723     t=    47890.2
Qu      13105 E=     -371.2583722744 steps=  659 RMS= 0.72959E-03 Markov E=    -394.2137668     t=    47892.7
Qu      13106 E=     -394.2137094117 steps=  495 RMS= 0.98742E-03 Markov E=    -394.2137668     t=    47894.3
Qu      13107 E=     -385.9405395570 steps=  599 RMS= 0.85923E-03 Markov E=    -394.2137094     t=    47896.5
Qu      13108 E=     -375.9102542691 steps=  635 RMS= 0.96293E-03 Markov E=    -394.2137094     t=    47898.8
Qu      13109 E=     -385.6487907899 steps=  644 RMS= 0.85775E-03 Markov E=    -394.2137094     t=    47901.1
Qu      13110 E=     -394.2137567903 steps=  532 RMS= 0.76851E-03 Markov E=    -394.2137094     t=    47902.9
Qu      13111 E=     -392.7053303406 steps=  607 RMS= 0.90306E-03 Markov E=    -394.2137568     t=    47905.2
Qu      13112 E=     -386.0609649669 steps=  423 RMS= 0.89318E-03 Markov E=    -394.2137568     t=    47906.4
Qu      13113 E=     -386.0620448363 steps=  535 RMS= 0.96748E-03 Markov E=    -394.2137568     t=    47908.3
Qu      13114 E=     -382.9049183434 steps=  742 RMS= 0.71853E-03 Markov E=    -394.2137568     t=    47911.1
Qu      13115 E=     -392.7192839720 steps=  867 RMS= 0.78865E-03 Markov E=    -394.2137568     t=    47914.8
Qu      13116 E=     -392.7410951249 steps=  860 RMS= 0.55903E-03 Markov E=    -394.2137568     t=    47918.4
Qu      13117 E=     -386.0303492424 steps=  606 RMS= 0.93960E-03 Markov E=    -392.7410951     t=    47920.7
Qu      13118 E=     -377.1803084943 steps=  485 RMS= 0.84114E-03 Markov E=    -392.7410951     t=    47922.2
Qu      13119 E=     -390.7692167308 steps=  767 RMS= 0.99673E-03 Markov E=    -392.7410951     t=    47925.4
Qu      13120 E=     -392.0975027648 steps=  507 RMS= 0.94605E-03 Markov E=    -392.7410951     t=    47927.1
Qu      13121 E=     -382.6894794799 steps=  657 RMS= 0.92288E-03 Markov E=    -392.7410951     t=    47929.7
Qu      13122 E=     -392.2564679312 steps=  419 RMS= 0.93737E-03 Markov E=    -392.7410951     t=    47931.0
Qu      13123 E=     -334.4289670708 steps=  762 RMS= 0.85227E-03 Markov E=    -392.2564679     t=    47934.1
Qu      13124 E=     -379.7936871313 steps=  603 RMS= 0.90641E-03 Markov E=    -392.2564679     t=    47936.4
Qu      13125 E=     -393.4846320380 steps=  509 RMS= 0.96892E-03 Markov E=    -392.2564679     t=    47938.1
Qu      13126 E=     -387.4856874534 steps=  797 RMS= 0.87166E-03 Markov E=    -393.4846320     t=    47941.3
Qu      13127 E=     -378.1159582364 steps=  634 RMS= 0.77063E-03 Markov E=    -393.4846320     t=    47943.7
Qu      13128 E=     -373.5660273356 steps=  678 RMS= 0.64932E-03 Markov E=    -393.4846320     t=    47946.3
Qu      13129 E=     -379.6235190738 steps=  710 RMS= 0.94751E-03 Markov E=    -393.4846320     t=    47949.1
Qu      13130 E=     -394.2025943611 steps=  502 RMS= 0.99188E-03 Markov E=    -393.4846320     t=    47950.8
Qu      13131 E=     -394.2025971154 steps=  537 RMS= 0.89431E-03 Markov E=    -394.2025944     t=    47952.6
Qu      13132 E=     -388.8084847755 steps=  639 RMS= 0.94638E-03 Markov E=    -394.2025971     t=    47955.1
Qu      13133 E=     -394.9526439250 steps=  668 RMS= 0.94967E-03 Markov E=    -394.2025971     t=    47957.6
Qu      13134 E=     -377.6336747289 steps=  716 RMS= 0.92509E-03 Markov E=    -394.9526439     t=    47960.2
Qu      13135 E=     -375.5973194063 steps=  651 RMS= 0.88319E-03 Markov E=    -394.9526439     t=    47962.7
Qu      13136 E=     -395.1622382443 steps=  379 RMS= 0.92028E-03 Markov E=    -394.9526439     t=    47963.8
Qu      13137 E=     -388.2813555611 steps=  450 RMS= 0.95491E-03 Markov E=    -395.1622382     t=    47965.2
Qu      13138 E=     -391.8152136415 steps=  428 RMS= 0.80680E-03 Markov E=    -395.1622382     t=    47966.5
Qu      13139 E=     -382.8278934426 steps=  557 RMS= 0.96103E-03 Markov E=    -395.1622382     t=    47968.5
Qu      13140 E=     -380.9952499127 steps=  683 RMS= 0.72298E-03 Markov E=    -395.1622382     t=    47971.0
Qu      13141 E=     -394.7917545704 steps=  634 RMS= 0.83045E-03 Markov E=    -395.1622382     t=    47973.5
Qu      13142 E=     -387.7541552975 steps=  740 RMS= 0.88013E-03 Markov E=    -394.7917546     t=    47976.4
Qu      13143 E=     -383.1455719400 steps=  573 RMS= 0.84092E-03 Markov E=    -394.7917546     t=    47978.5
Qu      13144 E=     -394.7994400617 steps=  750 RMS= 0.63267E-03 Markov E=    -394.7917546     t=    47981.5
Qu      13145 E=     -389.3859839677 steps=  691 RMS= 0.91125E-03 Markov E=    -394.7994401     t=    47984.2
Qu      13146 E=     -376.4826436032 steps=  507 RMS= 0.93669E-03 Markov E=    -394.7994401     t=    47985.8
Qu      13147 E=     -389.3840310542 steps=  494 RMS= 0.86084E-03 Markov E=    -394.7994401     t=    47987.5
Qu      13148 E=     3278.8647157091 steps=  928 RMS= 0.82656E-03 Markov E=    -394.7994401     t=    47991.4
Qu      13149 E=     -389.3841003986 steps=  739 RMS= 0.97391E-03 Markov E=    -394.7994401     t=    47994.3
Qu      13150 E=     -391.7577797305 steps=  508 RMS= 0.83856E-03 Markov E=    -394.7994401     t=    47996.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      13151 E=     -390.7141131178 steps=  457 RMS= 0.81460E-03 Markov E=    -394.7994401     t=    47997.5
Qu      13152 E=     -374.4073967701 steps=  543 RMS= 0.98796E-03 Markov E=    -394.7994401     t=    47999.4
Qu      13153 E=     -387.9772602341 steps=  652 RMS= 0.81750E-03 Markov E=    -394.7994401     t=    48001.9
Qu      13154 E=     -394.7939479115 steps=  642 RMS= 0.88524E-03 Markov E=    -394.7994401     t=    48004.4
Qu      13155 E=     -388.3606462982 steps=  443 RMS= 0.78139E-03 Markov E=    -394.7939479     t=    48005.8
Qu      13156 E=     -394.7939607739 steps=  461 RMS= 0.81099E-03 Markov E=    -394.7939479     t=    48007.3
Qu      13157 E=     -388.9088171185 steps=  602 RMS= 0.83626E-03 Markov E=    -394.7939608     t=    48009.5
Qu      13158 E=     -383.1329620878 steps=  800 RMS= 0.98179E-03 Markov E=    -394.7939608     t=    48012.2
Qu      13159 E=     -394.7939244832 steps=  377 RMS= 0.90997E-03 Markov E=    -394.7939608     t=    48013.2
Qu      13160 E=     -392.9579466193 steps=  543 RMS= 0.97742E-03 Markov E=    -394.7939245     t=    48014.8
Qu      13161 E=     -380.2714751165 steps=  927 RMS= 0.74390E-03 Markov E=    -394.7939245     t=    48018.1
Qu      13162 E=     -381.1776398587 steps=  752 RMS= 0.71241E-03 Markov E=    -394.7939245     t=    48020.5
Qu      13163 E=     -386.6240242154 steps=  507 RMS= 0.93329E-03 Markov E=    -394.7939245     t=    48021.9
Qu      13164 E=     -389.9764020151 steps=  708 RMS= 0.92878E-03 Markov E=    -394.7939245     t=    48024.3
Qu      13165 E=     -390.3850189782 steps=  741 RMS= 0.94256E-03 Markov E=    -394.7939245     t=    48026.8
Qu      13166 E=     -390.3849483874 steps=  469 RMS= 0.97893E-03 Markov E=    -390.3850190     t=    48028.2
Qu      13167 E=     -392.7768677926 steps=  519 RMS= 0.77298E-03 Markov E=    -390.3849484     t=    48029.7
Qu      13168 E=     -393.0466366393 steps=  504 RMS= 0.96865E-03 Markov E=    -392.7768678     t=    48031.2
Qu      13169 E=     -393.9005326760 steps=  475 RMS= 0.84744E-03 Markov E=    -393.0466366     t=    48032.6
Qu      13170 E=     -395.0225103423 steps=  480 RMS= 0.92752E-03 Markov E=    -393.9005327     t=    48034.0
Qu      13171 E=     -394.3314301600 steps=  410 RMS= 0.96463E-03 Markov E=    -395.0225103     t=    48035.1
Qu      13172 E=     -394.4743309199 steps=  552 RMS= 0.81033E-03 Markov E=    -394.3314302     t=    48036.8
Qu      13173 E=     -390.8611953600 steps=  518 RMS= 0.86484E-03 Markov E=    -394.4743309     t=    48038.4
Qu      13174 E=     -395.0831861406 steps=  434 RMS= 0.86846E-03 Markov E=    -394.4743309     t=    48039.6
Qu      13175 E=     -395.0832050329 steps=  440 RMS= 0.90544E-03 Markov E=    -395.0831861     t=    48040.8
Qu      13176 E=     -395.0831577987 steps=  410 RMS= 0.84239E-03 Markov E=    -395.0832050     t=    48041.9
Qu      13177 E=     -393.7196283468 steps=  396 RMS= 0.89069E-03 Markov E=    -395.0831578     t=    48043.0
Qu      13178 E=     -391.5356522910 steps=  603 RMS= 0.89044E-03 Markov E=    -395.0831578     t=    48044.9
WARNING - Quench   13179  did not converge
Qu      13179 E=   966994.4609434305 steps=10000 RMS= 0.29308E-01 Markov E=    -395.0831578     t=    48087.7
Qu      13180 E=     -378.3652175519 steps=  678 RMS= 0.74280E-03 Markov E=    -395.0831578     t=    48089.9
Qu      13181 E=     -392.2507015508 steps=  840 RMS= 0.89680E-03 Markov E=    -395.0831578     t=    48092.8
Qu      13182 E=     -395.0831985196 steps=  456 RMS= 0.74911E-03 Markov E=    -395.0831578     t=    48094.1
Qu      13183 E=     -395.0224620773 steps=  391 RMS= 0.86656E-03 Markov E=    -395.0831985     t=    48095.1
Qu      13184 E=     -389.5789130371 steps=  490 RMS= 0.79525E-03 Markov E=    -395.0224621     t=    48096.6
Qu      13185 E=     -385.1563730545 steps=  697 RMS= 0.89155E-03 Markov E=    -395.0224621     t=    48098.9
Qu      13186 E=     -394.8978770640 steps=  381 RMS= 0.90655E-03 Markov E=    -395.0224621     t=    48099.9
Qu      13187 E=     -391.4027417145 steps=  532 RMS= 0.92041E-03 Markov E=    -394.8978771     t=    48101.6
Qu      13188 E=     -388.8260177310 steps=  805 RMS= 0.81837E-03 Markov E=    -394.8978771     t=    48104.4
Qu      13189 E=     -394.7794029712 steps=  382 RMS= 0.78810E-03 Markov E=    -394.8978771     t=    48105.4
Qu      13190 E=     -380.6769100109 steps=  889 RMS= 0.81316E-03 Markov E=    -394.7794030     t=    48108.5
Qu      13191 E=     -384.3103494547 steps=  735 RMS= 0.79542E-03 Markov E=    -394.7794030     t=    48111.0
Qu      13192 E=     -394.7793892957 steps=  438 RMS= 0.90636E-03 Markov E=    -394.7794030     t=    48112.2
Qu      13193 E=     -392.2288222409 steps=  476 RMS= 0.98212E-03 Markov E=    -394.7793893     t=    48113.6
Qu      13194 E=     3318.2525920506 steps= 1222 RMS= 0.83497E-03 Markov E=    -394.7793893     t=    48118.2
Qu      13195 E=     -389.6204745298 steps=  488 RMS= 0.91873E-03 Markov E=    -394.7793893     t=    48119.6
Qu      13196 E=     -394.8978703592 steps=  426 RMS= 0.97269E-03 Markov E=    -394.7793893     t=    48120.8
Qu      13197 E=     -394.8978951439 steps=  380 RMS= 0.97317E-03 Markov E=    -394.8978704     t=    48121.8
Qu      13198 E=     -394.8978826526 steps=  508 RMS= 0.96195E-03 Markov E=    -394.8978951     t=    48123.3
Qu      13199 E=     -386.8167144585 steps=  531 RMS= 0.85373E-03 Markov E=    -394.8978827     t=    48125.0
Qu      13200 E=     -394.3314531755 steps=  485 RMS= 0.97240E-03 Markov E=    -394.8978827     t=    48126.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      13201 E=     -392.9925370781 steps=  516 RMS= 0.97373E-03 Markov E=    -394.3314532     t=    48128.0
Qu      13202 E=     -395.0225107669 steps=  428 RMS= 0.96695E-03 Markov E=    -394.3314532     t=    48129.2
Qu      13203 E=     -385.3914986267 steps=  933 RMS= 0.49953E-03 Markov E=    -395.0225108     t=    48132.6
Qu      13204 E=     -395.0832032171 steps=  561 RMS= 0.73256E-03 Markov E=    -395.0225108     t=    48134.3
Qu      13205 E=     -394.7633059590 steps=  831 RMS= 0.82819E-03 Markov E=    -395.0832032     t=    48137.2
Qu      13206 E=     -394.7634984002 steps=  498 RMS= 0.91836E-03 Markov E=    -394.7633060     t=    48138.7
Qu      13207 E=     -384.3440164006 steps=  597 RMS= 0.88378E-03 Markov E=    -394.7634984     t=    48140.6
Qu      13208 E=     -396.3437063119 steps=  483 RMS= 0.95908E-03 Markov E=    -394.7634984     t=    48142.0
Qu      13209 E=     -392.1591691027 steps=  753 RMS= 0.87641E-03 Markov E=    -396.3437063     t=    48144.6
Qu      13210 E=     -390.5290067178 steps=  751 RMS= 0.87372E-03 Markov E=    -396.3437063     t=    48147.1
Qu      13211 E=     -396.3440344952 steps=  693 RMS= 0.90821E-03 Markov E=    -396.3437063     t=    48149.4
Qu      13212 E=     -388.5171866329 steps=  653 RMS= 0.72116E-03 Markov E=    -396.3440345     t=    48151.9
Qu      13213 E=     -396.3435740835 steps=  757 RMS= 0.86663E-03 Markov E=    -396.3440345     t=    48155.5
Qu      13214 E=     -395.3814631470 steps=  676 RMS= 0.99583E-03 Markov E=    -396.3435741     t=    48157.8
Qu      13215 E=     -396.3437947435 steps=  659 RMS= 0.85862E-03 Markov E=    -396.3435741     t=    48160.0
Qu      13216 E=     2111.7324489882 steps= 1065 RMS= 0.76650E-03 Markov E=    -396.3437947     t=    48163.9
Qu      13217 E=     -396.3435654712 steps=  970 RMS= 0.92068E-03 Markov E=    -396.3437947     t=    48167.5
Qu      13218 E=     -385.6794140954 steps=  965 RMS= 0.68500E-03 Markov E=    -396.3435655     t=    48170.9
Qu      13219 E=     -389.5646102674 steps=  650 RMS= 0.93026E-03 Markov E=    -396.3435655     t=    48173.1
Qu      13220 E=     -385.9981290262 steps=  870 RMS= 0.80617E-03 Markov E=    -396.3435655     t=    48176.1
Qu      13221 E=     -396.3436792387 steps=  563 RMS= 0.97964E-03 Markov E=    -396.3435655     t=    48177.9
Qu      13222 E=     -385.0010768350 steps=  814 RMS= 0.90406E-03 Markov E=    -396.3436792     t=    48180.8
Qu      13223 E=     -394.5944522387 steps=  749 RMS= 0.89327E-03 Markov E=    -396.3436792     t=    48183.4
Qu      13224 E=     -386.0621851425 steps=  835 RMS= 0.75177E-03 Markov E=    -394.5944522     t=    48186.2
Qu      13225 E=     -386.0620601764 steps=  822 RMS= 0.82196E-03 Markov E=    -386.0621851     t=    48189.1
Qu      13226 E=     -383.5612531602 steps=  912 RMS= 0.74410E-03 Markov E=    -386.0620602     t=    48192.3
Qu      13227 E=     -374.1446226381 steps=  913 RMS= 0.61092E-03 Markov E=    -386.0620602     t=    48195.5
Qu      13228 E=     -386.2854274667 steps=  626 RMS= 0.64255E-03 Markov E=    -386.0620602     t=    48197.4
Qu      13229 E=     -393.7671014623 steps=  465 RMS= 0.85007E-03 Markov E=    -386.2854275     t=    48198.8
Qu      13230 E=     -393.7671472858 steps=  435 RMS= 0.98767E-03 Markov E=    -393.7671015     t=    48200.0
Qu      13231 E=     -389.9088004069 steps=  541 RMS= 0.94104E-03 Markov E=    -393.7671473     t=    48201.6
Qu      13232 E=     -393.7670686452 steps=  418 RMS= 0.99874E-03 Markov E=    -393.7671473     t=    48202.7
Qu      13233 E=     -382.5030998935 steps=  722 RMS= 0.76873E-03 Markov E=    -393.7670686     t=    48205.1
Qu      13234 E=     -369.5362998460 steps=  911 RMS= 0.62850E-03 Markov E=    -393.7670686     t=    48208.3
Qu      13235 E=     -393.7671350726 steps=  473 RMS= 0.89280E-03 Markov E=    -393.7670686     t=    48209.6
Qu      13236 E=     -393.7671416097 steps=  505 RMS= 0.62819E-03 Markov E=    -393.7671351     t=    48211.1
Qu      13237 E=     -388.5024122345 steps=  797 RMS= 0.53462E-03 Markov E=    -393.7671416     t=    48213.9
Qu      13238 E=     -391.7954088508 steps=  451 RMS= 0.96607E-03 Markov E=    -393.7671416     t=    48215.2
Qu      13239 E=     -390.8377733169 steps=  693 RMS= 0.92685E-03 Markov E=    -393.7671416     t=    48217.5
Qu      13240 E=     -392.3226970965 steps=  690 RMS= 0.92564E-03 Markov E=    -393.7671416     t=    48219.8
Qu      13241 E=     -381.1966572945 steps=  909 RMS= 0.90623E-03 Markov E=    -392.3226971     t=    48223.0
Qu      13242 E=     -393.0066884287 steps=  475 RMS= 0.98094E-03 Markov E=    -392.3226971     t=    48224.3
Qu      13243 E=     -387.2799747740 steps=  687 RMS= 0.93116E-03 Markov E=    -393.0066884     t=    48226.7
Qu      13244 E=     -391.6798734654 steps=  514 RMS= 0.72632E-03 Markov E=    -393.0066884     t=    48228.2
Qu      13245 E=     -387.5407262161 steps=  852 RMS= 0.69840E-03 Markov E=    -391.6798735     t=    48231.3
Qu      13246 E=     -393.0067156454 steps= 1012 RMS= 0.81401E-03 Markov E=    -391.6798735     t=    48235.0
Qu      13247 E=     -391.4911672415 steps=  763 RMS= 0.95797E-03 Markov E=    -393.0067156     t=    48237.6
Qu      13248 E=     -389.0999908417 steps=  753 RMS= 0.74471E-03 Markov E=    -393.0067156     t=    48240.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13249  did not converge
Qu      13249 E=     -382.3876964913 steps=  989 RMS= 0.75237E-02 Markov E=    -393.0067156     t=    48243.9
Qu      13250 E=     -393.7846412022 steps=  746 RMS= 0.83281E-03 Markov E=    -393.0067156     t=    48246.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      13251 E=     -391.0354667978 steps=  862 RMS= 0.81144E-03 Markov E=    -393.7846412     t=    48249.5
Qu      13252 E=     -393.9133086728 steps=  452 RMS= 0.93126E-03 Markov E=    -393.7846412     t=    48250.8
Qu      13253 E=     -392.2583058443 steps=  789 RMS= 0.77685E-03 Markov E=    -393.9133087     t=    48253.6
Qu      13254 E=     -392.2628084654 steps=  600 RMS= 0.76156E-03 Markov E=    -392.2583058     t=    48255.5
Qu      13255 E=     -382.7170884713 steps=  651 RMS= 0.70890E-03 Markov E=    -392.2628085     t=    48257.5
Qu      13256 E=     -389.0507811268 steps=  645 RMS= 0.82878E-03 Markov E=    -392.2628085     t=    48259.7
Qu      13257 E=     -388.8271890045 steps=  508 RMS= 0.98148E-03 Markov E=    -392.2628085     t=    48261.2
Qu      13258 E=     -392.0552825624 steps=  617 RMS= 0.81441E-03 Markov E=    -392.2628085     t=    48263.2
Qu      13259 E=     -382.1133001098 steps= 1126 RMS= 0.85722E-03 Markov E=    -392.2628085     t=    48267.3
Qu      13260 E=     -390.5909741494 steps=  962 RMS= 0.93840E-03 Markov E=    -392.2628085     t=    48270.8
Qu      13261 E=     -390.7907403758 steps=  486 RMS= 0.89749E-03 Markov E=    -390.5909741     t=    48272.2
Qu      13262 E=     -365.7459556485 steps=  768 RMS= 0.63653E-03 Markov E=    -390.7907404     t=    48274.8
Qu      13263 E=     -383.2956210681 steps=  635 RMS= 0.93663E-03 Markov E=    -390.7907404     t=    48276.8
Qu      13264 E=     -392.5762763315 steps=  429 RMS= 0.87246E-03 Markov E=    -390.7907404     t=    48277.9
Qu      13265 E=     -391.8747822976 steps=  711 RMS= 0.98279E-03 Markov E=    -392.5762763     t=    48280.3
Qu      13266 E=     -390.4714987302 steps=  436 RMS= 0.94410E-03 Markov E=    -391.8747823     t=    48281.5
Qu      13267 E=     -392.6358249496 steps=  888 RMS= 0.95458E-03 Markov E=    -390.4714987     t=    48284.6
Qu      13268 E=     -386.7392734949 steps=  689 RMS= 0.57015E-03 Markov E=    -392.6358249     t=    48286.9
Qu      13269 E=     -386.7656195477 steps=  531 RMS= 0.82368E-03 Markov E=    -392.6358249     t=    48288.5
WARNING - Quench   13270  did not converge
Qu      13270 E=  1177923.3651032820 steps=10000 RMS= 0.25605     Markov E=    -392.6358249     t=    48332.4
Qu      13271 E=     -387.2915204115 steps=  622 RMS= 0.85589E-03 Markov E=    -392.6358249     t=    48334.4
Qu      13272 E=     -384.8263578554 steps=  713 RMS= 0.91497E-03 Markov E=    -392.6358249     t=    48336.8
Qu      13273 E=     -386.8350866410 steps=  834 RMS= 0.79496E-03 Markov E=    -392.6358249     t=    48339.6
Qu      13274 E=     -389.0532015545 steps=  675 RMS= 0.48525E-03 Markov E=    -392.6358249     t=    48341.8
Qu      13275 E=     -387.2936541659 steps=  829 RMS= 0.82656E-03 Markov E=    -392.6358249     t=    48344.6
Qu      13276 E=     -391.3066319412 steps=  557 RMS= 0.96417E-03 Markov E=    -392.6358249     t=    48346.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13277  did not converge
Qu      13277 E=     -384.9270158700 steps=  992 RMS= 0.52223E-01 Markov E=    -391.3066319     t=    48349.8
Qu      13278 E=     -388.1453518875 steps=  819 RMS= 0.51338E-03 Markov E=    -391.3066319     t=    48352.7
Qu      13279 E=     -390.5360129629 steps=  477 RMS= 0.95881E-03 Markov E=    -391.3066319     t=    48354.0
Qu      13280 E=     2092.2349213434 steps=  922 RMS= 0.96493E-03 Markov E=    -391.3066319     t=    48357.3
Qu      13281 E=     -383.9528192015 steps=  684 RMS= 0.87050E-03 Markov E=    -391.3066319     t=    48359.5
Qu      13282 E=     -388.9003108307 steps= 1792 RMS= 0.89851E-03 Markov E=    -391.3066319     t=    48366.4
Qu      13283 E=     -387.2756149767 steps=  638 RMS= 0.99828E-03 Markov E=    -391.3066319     t=    48368.5
Qu      13284 E=     -386.5554237253 steps=  910 RMS= 0.86777E-03 Markov E=    -391.3066319     t=    48371.5
Qu      13285 E=     -388.1539447153 steps=  461 RMS= 0.92949E-03 Markov E=    -391.3066319     t=    48372.8
Qu      13286 E=     -380.5684872470 steps=  951 RMS= 0.97217E-03 Markov E=    -388.1539447     t=    48376.1
Qu      13287 E=     -388.1539505838 steps=  391 RMS= 0.81458E-03 Markov E=    -388.1539447     t=    48377.1
Qu      13288 E=     -385.5836837454 steps=  649 RMS= 0.99164E-03 Markov E=    -388.1539506     t=    48379.2
Qu      13289 E=     -385.9546147301 steps=  532 RMS= 0.97912E-03 Markov E=    -388.1539506     t=    48380.8
WARNING - Quench   13290  did not converge
Qu      13290 E=  1013006.9727112750 steps=10000 RMS=  1.9313     Markov E=    -388.1539506     t=    48425.3
Qu      13291 E=     -391.8744605782 steps=  658 RMS= 0.98346E-03 Markov E=    -388.1539506     t=    48427.4
Qu      13292 E=     -391.8743920265 steps=  629 RMS= 0.88724E-03 Markov E=    -391.8744606     t=    48429.5
Qu      13293 E=     -391.8753481808 steps=  665 RMS= 0.93351E-03 Markov E=    -391.8743920     t=    48431.6
Qu      13294 E=     -391.8746146482 steps=  746 RMS= 0.71897E-03 Markov E=    -391.8753482     t=    48434.1
Qu      13295 E=     -385.8558104560 steps=  654 RMS= 0.95099E-03 Markov E=    -391.8746146     t=    48436.3
Qu      13296 E=     -389.0903646657 steps=  872 RMS= 0.97307E-03 Markov E=    -391.8746146     t=    48439.4
Qu      13297 E=     2979.0453322353 steps=  634 RMS= 0.98208E-03 Markov E=    -391.8746146     t=    48441.4
Qu      13298 E=     -395.2919092628 steps=  814 RMS= 0.91474E-03 Markov E=    -391.8746146     t=    48444.3
Qu      13299 E=     -387.9730534212 steps=  653 RMS= 0.65418E-03 Markov E=    -395.2919093     t=    48446.5
Qu      13300 E=     -385.8440924895 steps=  844 RMS= 0.78296E-03 Markov E=    -395.2919093     t=    48449.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      13301 E=     -392.1294326115 steps=  810 RMS= 0.96684E-03 Markov E=    -395.2919093     t=    48452.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13302  did not converge
Qu      13302 E=     -381.6749354540 steps=  991 RMS= 0.24979E-02 Markov E=    -395.2919093     t=    48455.4
Qu      13303 E=     -390.2294913486 steps=  561 RMS= 0.72232E-03 Markov E=    -395.2919093     t=    48457.2
Qu      13304 E=     -381.9054467158 steps=  575 RMS= 0.98474E-03 Markov E=    -395.2919093     t=    48459.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13305  did not converge
Qu      13305 E=     -385.3376085524 steps=  985 RMS= 0.10606     Markov E=    -395.2919093     t=    48462.6
Qu      13306 E=     2981.5672500893 steps=  570 RMS= 0.87357E-03 Markov E=    -395.2919093     t=    48464.3
Qu      13307 E=     -386.3656900979 steps=  857 RMS= 0.93843E-03 Markov E=    -395.2919093     t=    48467.3
Qu      13308 E=     -393.8275354122 steps=  638 RMS= 0.77320E-03 Markov E=    -395.2919093     t=    48469.4
Qu      13309 E=     2976.8006310634 steps=  682 RMS= 0.97080E-03 Markov E=    -395.2919093     t=    48471.6
Qu      13310 E=     -395.2919607970 steps=  575 RMS= 0.86857E-03 Markov E=    -395.2919093     t=    48473.5
Qu      13311 E=     -395.2919765655 steps=  503 RMS= 0.73444E-03 Markov E=    -395.2919608     t=    48475.0
Qu      13312 E=     -360.7998770132 steps=  923 RMS= 0.95048E-03 Markov E=    -395.2919766     t=    48478.4
Qu      13313 E=     -394.8412377621 steps=  698 RMS= 0.88681E-03 Markov E=    -395.2919766     t=    48480.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13314  did not converge
Qu      13314 E=     -390.5810771047 steps=  989 RMS=  35.095     Markov E=    -395.2919766     t=    48484.4
Qu      13315 E=     -389.1948626686 steps=  670 RMS= 0.98950E-03 Markov E=    -395.2919766     t=    48486.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13316  did not converge
Qu      13316 E=   405983.2970427792 steps= 7579 RMS= 0.13346E-01 Markov E=    -395.2919766     t=    48519.5
Qu      13317 E=     -393.7917792275 steps=  502 RMS= 0.89046E-03 Markov E=    -395.2919766     t=    48521.1
Qu      13318 E=     -395.2919296976 steps=  749 RMS= 0.89924E-03 Markov E=    -395.2919766     t=    48523.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13319  did not converge
Qu      13319 E=   415041.2583031359 steps= 8820 RMS= 0.28398E-02 Markov E=    -395.2919297     t=    48562.4
Qu      13320 E=     -390.5162216303 steps=  471 RMS= 0.96357E-03 Markov E=    -395.2919297     t=    48563.8
Qu      13321 E=     -392.7514650415 steps=  987 RMS= 0.74972E-03 Markov E=    -395.2919297     t=    48567.3
Qu      13322 E=     -393.7916849790 steps=  792 RMS= 0.91149E-03 Markov E=    -392.7514650     t=    48570.0
Qu      13323 E=     -381.1972339306 steps=  746 RMS= 0.91476E-03 Markov E=    -393.7916850     t=    48572.5
Qu      13324 E=     -393.7917946747 steps= 1008 RMS= 0.79990E-03 Markov E=    -393.7916850     t=    48576.2
Qu      13325 E=     -390.8056869376 steps=  633 RMS= 0.82194E-03 Markov E=    -393.7917947     t=    48578.2
Qu      13326 E=   147103.9892549423 steps= 5482 RMS= 0.64625E-03 Markov E=    -393.7917947     t=    48602.2
Qu      13327 E=     -395.2919730648 steps=  657 RMS= 0.88539E-03 Markov E=    -393.7917947     t=    48604.4
Qu      13328 E=     -385.8527023740 steps=  725 RMS= 0.74664E-03 Markov E=    -395.2919731     t=    48606.8
Qu      13329 E=     -389.1421841516 steps=  538 RMS= 0.86686E-03 Markov E=    -395.2919731     t=    48608.5
Qu      13330 E=     -395.2919017637 steps=  450 RMS= 0.98497E-03 Markov E=    -395.2919731     t=    48609.8
WARNING - Quench   13331  did not converge
Qu      13331 E=  1010509.2498838240 steps=10000 RMS=  3.3297     Markov E=    -395.2919018     t=    48654.3
Qu      13332 E=     -385.7060263329 steps=  596 RMS= 0.77764E-03 Markov E=    -395.2919018     t=    48656.1
Qu      13333 E=     -391.1783050023 steps=  669 RMS= 0.95765E-03 Markov E=    -395.2919018     t=    48658.4
Qu      13334 E=     -393.7493470437 steps=  602 RMS= 0.50187E-03 Markov E=    -395.2919018     t=    48660.3
Qu      13335 E=     -395.2541756726 steps=  729 RMS= 0.85385E-03 Markov E=    -395.2919018     t=    48662.8
Qu      13336 E=     -395.2918825240 steps=  447 RMS= 0.71277E-03 Markov E=    -395.2541757     t=    48664.1
Qu      13337 E=     -385.0893626696 steps=  482 RMS= 0.94463E-03 Markov E=    -395.2918825     t=    48665.5
Qu      13338 E=     -385.6407134741 steps=  721 RMS= 0.91508E-03 Markov E=    -395.2918825     t=    48667.9
Qu      13339 E=     -394.5369821836 steps=  486 RMS= 0.71197E-03 Markov E=    -395.2918825     t=    48669.3
Qu      13340 E=     2987.9856889588 steps=  707 RMS= 0.88105E-03 Markov E=    -394.5369822     t=    48671.7
Qu      13341 E=     -395.2919685627 steps=  579 RMS= 0.83604E-03 Markov E=    -394.5369822     t=    48673.6
Qu      13342 E=     -381.3363896464 steps=  700 RMS= 0.81712E-03 Markov E=    -395.2919686     t=    48675.8
Qu      13343 E=     -387.7107644973 steps=  762 RMS= 0.79733E-03 Markov E=    -395.2919686     t=    48678.4
Qu      13344 E=     -395.2919663773 steps=  500 RMS= 0.77348E-03 Markov E=    -395.2919686     t=    48679.8
Qu      13345 E=     -393.8275558992 steps=  517 RMS= 0.73481E-03 Markov E=    -395.2919664     t=    48681.4
Qu      13346 E=     -391.0956345998 steps=  464 RMS= 0.96264E-03 Markov E=    -393.8275559     t=    48682.7
Qu      13347 E=     -390.5652972779 steps=  606 RMS= 0.76111E-03 Markov E=    -393.8275559     t=    48684.6
Qu      13348 E=     -389.2565939538 steps=  849 RMS= 0.96450E-03 Markov E=    -393.8275559     t=    48687.5
Qu      13349 E=     -391.9246546872 steps= 1015 RMS= 0.93667E-03 Markov E=    -393.8275559     t=    48691.3
Qu      13350 E=     -391.9246484305 steps=  547 RMS= 0.96770E-03 Markov E=    -391.9246547     t=    48692.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      13351 E=     -383.8449834544 steps=  684 RMS= 0.95021E-03 Markov E=    -391.9246484     t=    48695.2
WARNING - Quench   13352  did not converge
Qu      13352 E=  1877713.6173691370 steps=10000 RMS=  24.601     Markov E=    -391.9246484     t=    48738.2
Qu      13353 E=     -384.7098810692 steps=  577 RMS= 0.53873E-03 Markov E=    -391.9246484     t=    48739.9
Qu      13354 E=     -390.7612979054 steps=  735 RMS= 0.70766E-03 Markov E=    -391.9246484     t=    48742.4
WARNING - Quench   13355  did not converge
Qu      13355 E=  1064232.4361363910 steps=10000 RMS=  2.0257     Markov E=    -391.9246484     t=    48786.0
Qu      13356 E=     -386.9220805152 steps=  515 RMS= 0.94986E-03 Markov E=    -391.9246484     t=    48787.6
Qu      13357 E=     -391.9246477526 steps=  554 RMS= 0.90801E-03 Markov E=    -391.9246484     t=    48789.3
WARNING - Quench   13358  did not converge
Qu      13358 E=  1029165.4725808870 steps=10000 RMS= 0.58813     Markov E=    -391.9246478     t=    48832.5
Qu      13359 E=     -385.9123774583 steps=  857 RMS= 0.60050E-03 Markov E=    -391.9246478     t=    48835.5
Qu      13360 E=     -389.9010348671 steps=  601 RMS= 0.68467E-03 Markov E=    -391.9246478     t=    48837.4
Qu      13361 E=     -387.0472034615 steps=  494 RMS= 0.94719E-03 Markov E=    -391.9246478     t=    48838.8
Qu      13362 E=     -376.5494033215 steps=  461 RMS= 0.93853E-03 Markov E=    -387.0472035     t=    48840.1
Qu      13363 E=     -386.2694969232 steps=  803 RMS= 0.81462E-03 Markov E=    -387.0472035     t=    48842.8
Qu      13364 E=     -387.0472038725 steps=  420 RMS= 0.91725E-03 Markov E=    -387.0472035     t=    48844.0
Qu      13365 E=     -388.8238943308 steps=  825 RMS= 0.86570E-03 Markov E=    -387.0472039     t=    48846.9
Qu      13366 E=     -387.8406260873 steps=  893 RMS= 0.89793E-03 Markov E=    -388.8238943     t=    48850.0
Qu      13367 E=     -377.9760940047 steps=  623 RMS= 0.85053E-03 Markov E=    -387.8406261     t=    48851.9
Qu      13368 E=     -388.2264760287 steps=  451 RMS= 0.95830E-03 Markov E=    -387.8406261     t=    48853.2
Qu      13369 E=     -387.8601595219 steps=  489 RMS= 0.93882E-03 Markov E=    -388.2264760     t=    48854.6
Qu      13370 E=     -381.5775471645 steps= 1077 RMS= 0.72457E-03 Markov E=    -387.8601595     t=    48858.4
Qu      13371 E=     -387.4395870214 steps=  676 RMS= 0.94837E-03 Markov E=    -387.8601595     t=    48860.6
Qu      13372 E=     -388.0107887656 steps=  599 RMS= 0.99083E-03 Markov E=    -387.4395870     t=    48862.5
Qu      13373 E=     -388.0129701458 steps=  648 RMS= 0.95365E-03 Markov E=    -388.0107888     t=    48864.6
Qu      13374 E=     -387.7805391477 steps=  615 RMS= 0.97421E-03 Markov E=    -388.0129701     t=    48866.5
Qu      13375 E=     -386.2560592854 steps=  629 RMS= 0.82291E-03 Markov E=    -388.0129701     t=    48868.6
Qu      13376 E=     -387.6926917041 steps=  949 RMS= 0.91024E-03 Markov E=    -388.0129701     t=    48871.8
Qu      13377 E=     -388.0109403523 steps=  629 RMS= 0.69471E-03 Markov E=    -387.6926917     t=    48873.8
Qu      13378 E=     -387.1884772780 steps=  782 RMS= 0.96346E-03 Markov E=    -388.0109404     t=    48876.4
Qu      13379 E=     -387.7772480977 steps=  446 RMS= 0.48842E-03 Markov E=    -387.1884773     t=    48877.6
Qu      13380 E=     -389.7139123081 steps=  620 RMS= 0.88945E-03 Markov E=    -387.7772481     t=    48879.6
Qu      13381 E=     -388.5518533482 steps= 1073 RMS= 0.79481E-03 Markov E=    -389.7139123     t=    48883.5
Qu      13382 E=     -388.5909194947 steps=  415 RMS= 0.97235E-03 Markov E=    -389.7139123     t=    48884.6
Qu      13383 E=     -388.7705343703 steps=  880 RMS= 0.57564E-03 Markov E=    -388.5909195     t=    48887.7
Qu      13384 E=     -389.1361159425 steps=  603 RMS= 0.91111E-03 Markov E=    -388.7705344     t=    48889.7
Qu      13385 E=     -389.2139834912 steps=  790 RMS= 0.47021E-03 Markov E=    -389.1361159     t=    48892.4
Qu      13386 E=     -389.2139395463 steps=  498 RMS= 0.99317E-03 Markov E=    -389.2139835     t=    48893.8
Qu      13387 E=     -382.0616989785 steps=  440 RMS= 0.86633E-03 Markov E=    -389.2139395     t=    48895.0
Qu      13388 E=     -377.8453791399 steps=  553 RMS= 0.99370E-03 Markov E=    -389.2139395     t=    48896.7
Qu      13389 E=     -389.2323587521 steps=  788 RMS= 0.43468E-03 Markov E=    -389.2139395     t=    48899.3
Qu      13390 E=     -372.1155166580 steps=  589 RMS= 0.73098E-03 Markov E=    -389.2323588     t=    48901.1
Qu      13391 E=     -378.3730974738 steps=  727 RMS= 0.69914E-03 Markov E=    -389.2323588     t=    48903.4
Qu      13392 E=     -388.8348863433 steps=  500 RMS= 0.83901E-03 Markov E=    -389.2323588     t=    48904.9
Qu      13393 E=     -388.5201534917 steps=  806 RMS= 0.99224E-03 Markov E=    -388.8348863     t=    48907.6
Qu      13394 E=     -388.7453967471 steps=  631 RMS= 0.83908E-03 Markov E=    -388.5201535     t=    48909.6
Qu      13395 E=     -375.6984147400 steps=  687 RMS= 0.87635E-03 Markov E=    -388.7453967     t=    48911.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13396  did not converge
Qu      13396 E=     -373.3055633522 steps=  994 RMS= 0.21955E-01 Markov E=    -388.7453967     t=    48915.4
Qu      13397 E=     -378.8535414949 steps=  831 RMS= 0.98654E-03 Markov E=    -388.7453967     t=    48918.2
Qu      13398 E=     -381.8907279673 steps=  446 RMS= 0.89769E-03 Markov E=    -388.7453967     t=    48919.5
Qu      13399 E=     -387.2547964843 steps=  459 RMS= 0.92832E-03 Markov E=    -388.7453967     t=    48920.8
Qu      13400 E=     -384.1565095070 steps=  505 RMS= 0.87192E-03 Markov E=    -388.7453967     t=    48922.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      13401 E=     -386.4279168156 steps=  463 RMS= 0.86161E-03 Markov E=    -388.7453967     t=    48923.7
Qu      13402 E=     -379.9070791856 steps=  385 RMS= 0.98622E-03 Markov E=    -386.4279168     t=    48924.7
Qu      13403 E=     2108.9350216204 steps=  896 RMS= 0.91231E-03 Markov E=    -386.4279168     t=    48927.9
Qu      13404 E=     -375.0699877769 steps=  562 RMS= 0.94639E-03 Markov E=    -386.4279168     t=    48929.6
Qu      13405 E=     -389.0086002418 steps=  651 RMS= 0.66362E-03 Markov E=    -386.4279168     t=    48931.8
Qu      13406 E=     -388.9746341786 steps=  731 RMS= 0.81808E-03 Markov E=    -389.0086002     t=    48934.3
Qu      13407 E=     -381.8874508506 steps=  914 RMS= 0.95699E-03 Markov E=    -388.9746342     t=    48937.4
Qu      13408 E=     -373.8215286878 steps= 1039 RMS= 0.60936E-03 Markov E=    -388.9746342     t=    48941.3
Qu      13409 E=     -378.0905021556 steps=  605 RMS= 0.73933E-03 Markov E=    -388.9746342     t=    48943.2
Qu      13410 E=     -390.9363873002 steps=  625 RMS= 0.98550E-03 Markov E=    -388.9746342     t=    48945.2
Qu      13411 E=     -381.5523089480 steps=  584 RMS= 0.95047E-03 Markov E=    -390.9363873     t=    48947.0
Qu      13412 E=   148677.0757707318 steps= 4573 RMS= 0.95812E-03 Markov E=    -390.9363873     t=    48966.6
Qu      13413 E=     -383.4493428514 steps=  617 RMS= 0.83798E-03 Markov E=    -390.9363873     t=    48968.5
Qu      13414 E=     -391.7919414182 steps=  799 RMS= 0.82304E-03 Markov E=    -390.9363873     t=    48971.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13415  did not converge
Qu      13415 E=     -377.8600475912 steps=  998 RMS=  25.571     Markov E=    -391.7919414     t=    48974.7
Qu      13416 E=     -391.3568462794 steps=  493 RMS= 0.99884E-03 Markov E=    -391.7919414     t=    48976.2
WARNING - Quench   13417  did not converge
Qu      13417 E=   415047.5043418714 steps=10000 RMS=  1.0103     Markov E=    -391.7919414     t=    49031.0
Qu      13418 E=     -375.6318856524 steps=  578 RMS= 0.79440E-03 Markov E=    -391.7919414     t=    49033.1
Qu      13419 E=     -382.1294025483 steps=  807 RMS= 0.67081E-03 Markov E=    -391.7919414     t=    49036.5
Qu      13420 E=     -393.8789128118 steps=  782 RMS= 0.98804E-03 Markov E=    -391.7919414     t=    49039.8
Qu      13421 E=     -388.0443338725 steps=  795 RMS= 0.88519E-03 Markov E=    -393.8789128     t=    49043.2
Qu      13422 E=     -380.9304435711 steps=  933 RMS= 0.76694E-03 Markov E=    -393.8789128     t=    49047.4
Qu      13423 E=     2997.6689918357 steps=  881 RMS= 0.88495E-03 Markov E=    -393.8789128     t=    49051.2
Qu      13424 E=     -386.7211914351 steps=  387 RMS= 0.94934E-03 Markov E=    -393.8789128     t=    49052.5
Qu      13425 E=     -388.1566919105 steps=  479 RMS= 0.94733E-03 Markov E=    -393.8789128     t=    49054.1
Qu      13426 E=     -379.3782285872 steps=  696 RMS= 0.65988E-03 Markov E=    -393.8789128     t=    49056.9
Qu      13427 E=     -386.5690898357 steps=  782 RMS= 0.49054E-03 Markov E=    -393.8789128     t=    49060.3
Qu      13428 E=     -393.8599412053 steps=  660 RMS= 0.90678E-03 Markov E=    -393.8789128     t=    49063.0
Qu      13429 E=     -393.8612645696 steps=  702 RMS= 0.96179E-03 Markov E=    -393.8599412     t=    49065.9
Qu      13430 E=     -392.7006912541 steps=  656 RMS= 0.78121E-03 Markov E=    -393.8612646     t=    49068.4
Qu      13431 E=     -386.8557916396 steps=  593 RMS= 0.87329E-03 Markov E=    -392.7006913     t=    49070.7
Qu      13432 E=     -389.1882830203 steps=  519 RMS= 0.82358E-03 Markov E=    -392.7006913     t=    49072.5
Qu      13433 E=     -392.7005994039 steps=  449 RMS= 0.98651E-03 Markov E=    -392.7006913     t=    49074.0
Qu      13434 E=     -393.1133297866 steps=  615 RMS= 0.79794E-03 Markov E=    -392.7005994     t=    49076.4
Qu      13435 E=     -383.5496864267 steps=  590 RMS= 0.95151E-03 Markov E=    -393.1133298     t=    49078.6
Qu      13436 E=     -382.7047637678 steps=  514 RMS= 0.85477E-03 Markov E=    -393.1133298     t=    49080.3
Qu      13437 E=     -386.1467447531 steps=  597 RMS= 0.78876E-03 Markov E=    -393.1133298     t=    49082.6
Qu      13438 E=     -387.6108867310 steps=  793 RMS= 0.93166E-03 Markov E=    -393.1133298     t=    49085.8
Qu      13439 E=     -381.5103681597 steps=  838 RMS= 0.96820E-03 Markov E=    -393.1133298     t=    49089.3
Qu      13440 E=     -386.4995845231 steps=  790 RMS= 0.46030E-03 Markov E=    -393.1133298     t=    49092.6
Qu      13441 E=     -385.6578484518 steps=  886 RMS= 0.58891E-03 Markov E=    -393.1133298     t=    49096.4
Qu      13442 E=     -393.1121448456 steps=  411 RMS= 0.72326E-03 Markov E=    -393.1133298     t=    49097.7
Qu      13443 E=     -393.1023908451 steps=  616 RMS= 0.99004E-03 Markov E=    -393.1121448     t=    49100.1
Qu      13444 E=     -393.1023826748 steps=  429 RMS= 0.84373E-03 Markov E=    -393.1023908     t=    49101.5
Qu      13445 E=     3264.9152016083 steps=  501 RMS= 0.94280E-03 Markov E=    -393.1023827     t=    49103.2
Qu      13446 E=     -378.4971329596 steps=  561 RMS= 0.91012E-03 Markov E=    -393.1023827     t=    49105.2
Qu      13447 E=     -392.3560778832 steps=  596 RMS= 0.97878E-03 Markov E=    -393.1023827     t=    49107.5
Qu      13448 E=     -392.3560350907 steps=  412 RMS= 0.93903E-03 Markov E=    -392.3560779     t=    49108.8
Qu      13449 E=     -389.8252208043 steps=  876 RMS= 0.91908E-03 Markov E=    -392.3560351     t=    49112.6
Qu      13450 E=     -386.4132919124 steps=  933 RMS= 0.93700E-03 Markov E=    -392.3560351     t=    49116.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      13451 E=     -385.1936701015 steps=  745 RMS= 0.71568E-03 Markov E=    -392.3560351     t=    49119.8
Qu      13452 E=     -397.8129060315 steps=  622 RMS= 0.96123E-03 Markov E=    -392.3560351     t=    49122.2
Qu      13453 E=     -386.9155459211 steps=  530 RMS= 0.91095E-03 Markov E=    -397.8129060     t=    49124.1
Qu      13454 E=     -389.7460077319 steps=  589 RMS= 0.93307E-03 Markov E=    -397.8129060     t=    49126.4
Qu      13455 E=     -389.8499520124 steps=  581 RMS= 0.97522E-03 Markov E=    -397.8129060     t=    49128.6
Qu      13456 E=     -397.8129228252 steps=  690 RMS= 0.94143E-03 Markov E=    -397.8129060     t=    49131.4
Qu      13457 E=     -394.0086964724 steps=  509 RMS= 0.80293E-03 Markov E=    -397.8129228     t=    49133.2
Qu      13458 E=     -386.9154902989 steps=  748 RMS= 0.88257E-03 Markov E=    -397.8129228     t=    49136.2
Qu      13459 E=     -382.5009408444 steps=  899 RMS= 0.98914E-03 Markov E=    -397.8129228     t=    49140.2
Qu      13460 E=     -382.9468535348 steps=  719 RMS= 0.99193E-03 Markov E=    -397.8129228     t=    49143.2
Qu      13461 E=     -397.8129204828 steps=  350 RMS= 0.87551E-03 Markov E=    -397.8129228     t=    49144.2
Qu      13462 E=     -397.8129299343 steps=  415 RMS= 0.98193E-03 Markov E=    -397.8129205     t=    49145.5
Qu      13463 E=     -365.9836316859 steps= 1008 RMS= 0.85872E-03 Markov E=    -397.8129299     t=    49149.7
Qu      13464 E=     -375.1488956659 steps=  645 RMS= 0.96249E-03 Markov E=    -397.8129299     t=    49152.2
Qu      13465 E=     -397.8129083310 steps=  351 RMS= 0.98875E-03 Markov E=    -397.8129299     t=    49153.3
Qu      13466 E=     -380.5762550102 steps=  832 RMS= 0.61111E-03 Markov E=    -397.8129083     t=    49156.8
Qu      13467 E=     -397.8129096892 steps=  571 RMS= 0.96737E-03 Markov E=    -397.8129083     t=    49159.0
Qu      13468 E=     -393.7246668888 steps=  634 RMS= 0.95781E-03 Markov E=    -397.8129097     t=    49161.5
Qu      13469 E=     -396.3088087850 steps=  508 RMS= 0.89348E-03 Markov E=    -397.8129097     t=    49163.3
Qu      13470 E=     -383.7039688189 steps=  645 RMS= 0.92345E-03 Markov E=    -396.3088088     t=    49165.8
Qu      13471 E=     -394.9973837729 steps=  816 RMS= 0.94361E-03 Markov E=    -396.3088088     t=    49169.4
Qu      13472 E=     -388.8506952900 steps=  634 RMS= 0.97822E-03 Markov E=    -394.9973838     t=    49171.8
Qu      13473 E=     -389.4775803042 steps=  619 RMS= 0.92687E-03 Markov E=    -394.9973838     t=    49174.1
Qu      13474 E=     -379.5144889652 steps=  509 RMS= 0.87964E-03 Markov E=    -394.9973838     t=    49175.8
Qu      13475 E=     -376.4113334393 steps=  732 RMS= 0.96011E-03 Markov E=    -394.9973838     t=    49178.8
Qu      13476 E=     -396.3187712126 steps=  740 RMS= 0.84232E-03 Markov E=    -394.9973838     t=    49181.9
Qu      13477 E=     -389.5011201880 steps=  433 RMS= 0.95328E-03 Markov E=    -396.3187712     t=    49183.3
Qu      13478 E=     -387.6104343895 steps=  583 RMS= 0.74498E-03 Markov E=    -396.3187712     t=    49185.5
Qu      13479 E=     -389.5157062448 steps=  499 RMS= 0.80136E-03 Markov E=    -396.3187712     t=    49187.2
Qu      13480 E=     -389.4785511828 steps=  504 RMS= 0.93050E-03 Markov E=    -396.3187712     t=    49189.0
Qu      13481 E=     -395.3888354957 steps=  796 RMS= 0.87644E-03 Markov E=    -396.3187712     t=    49192.3
Qu      13482 E=     -394.3530991656 steps=  834 RMS= 0.92603E-03 Markov E=    -395.3888355     t=    49195.9
Qu      13483 E=     -384.6984179744 steps= 1291 RMS= 0.89598E-03 Markov E=    -394.3530992     t=    49201.8
Qu      13484 E=     3287.5029606955 steps=  687 RMS= 0.97966E-03 Markov E=    -394.3530992     t=    49204.5
Qu      13485 E=     -369.2874166730 steps=  833 RMS= 0.62281E-03 Markov E=    -394.3530992     t=    49208.0
Qu      13486 E=     -391.7072579038 steps=  699 RMS= 0.63338E-03 Markov E=    -394.3530992     t=    49210.9
Qu      13487 E=     -392.3526687459 steps=  415 RMS= 0.93190E-03 Markov E=    -394.3530992     t=    49212.2
Qu      13488 E=     -386.6624315341 steps=  464 RMS= 0.98996E-03 Markov E=    -394.3530992     t=    49213.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13489  did not converge
Qu      13489 E=     -389.0520640921 steps=  992 RMS= 0.32252E-02 Markov E=    -394.3530992     t=    49218.4
Qu      13490 E=     -396.7547345986 steps=  663 RMS= 0.85954E-03 Markov E=    -394.3530992     t=    49221.1
Qu      13491 E=     -390.3861749133 steps=  764 RMS= 0.83192E-03 Markov E=    -396.7547346     t=    49224.4
Qu      13492 E=     -385.6866629526 steps=  927 RMS= 0.83141E-03 Markov E=    -396.7547346     t=    49228.4
Qu      13493 E=     -396.7547115246 steps=  389 RMS= 0.85936E-03 Markov E=    -396.7547346     t=    49229.6
Qu      13494 E=     2092.8600329713 steps=  834 RMS= 0.90489E-03 Markov E=    -396.7547115     t=    49233.2
Qu      13495 E=     -386.7909301064 steps=  648 RMS= 0.99520E-03 Markov E=    -396.7547115     t=    49235.7
Qu      13496 E=     -384.4418451022 steps=  774 RMS= 0.89511E-03 Markov E=    -396.7547115     t=    49238.9
Qu      13497 E=     -377.4769569854 steps=  561 RMS= 0.95330E-03 Markov E=    -396.7547115     t=    49240.8
Qu      13498 E=     -397.3240617410 steps=  776 RMS= 0.71220E-03 Markov E=    -396.7547115     t=    49244.0
Qu      13499 E=     -385.1098451738 steps=  726 RMS= 0.98022E-03 Markov E=    -397.3240617     t=    49246.9
Qu      13500 E=     -395.5026431996 steps=  442 RMS= 0.97959E-03 Markov E=    -397.3240617     t=    49248.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      13501 E=     -386.8235862518 steps=  571 RMS= 0.89141E-03 Markov E=    -397.3240617     t=    49250.5
Qu      13502 E=     -390.2497068984 steps=  749 RMS= 0.97029E-03 Markov E=    -397.3240617     t=    49253.6
Qu      13503 E=     -388.5186141975 steps=  868 RMS= 0.74104E-03 Markov E=    -397.3240617     t=    49257.1
Qu      13504 E=     -389.7472333694 steps=  581 RMS= 0.92077E-03 Markov E=    -397.3240617     t=    49259.3
Qu      13505 E=     -397.3238246112 steps=  334 RMS= 0.88283E-03 Markov E=    -397.3240617     t=    49260.2
Qu      13506 E=     -397.2944983851 steps=  703 RMS= 0.97666E-03 Markov E=    -397.3238246     t=    49263.1
Qu      13507 E=     -389.4233820685 steps=  777 RMS= 0.99259E-03 Markov E=    -397.2944984     t=    49266.4
Qu      13508 E=     -387.8388129587 steps=  617 RMS= 0.58934E-03 Markov E=    -397.2944984     t=    49268.8
Qu      13509 E=     -397.3238728312 steps=  692 RMS= 0.81491E-03 Markov E=    -397.2944984     t=    49271.6
Qu      13510 E=     -383.0017704586 steps=  954 RMS= 0.79565E-03 Markov E=    -397.3238728     t=    49275.8
Qu      13511 E=     -383.6374923647 steps=  662 RMS= 0.96923E-03 Markov E=    -397.3238728     t=    49278.5
Qu      13512 E=     -387.2666881978 steps=  599 RMS= 0.72041E-03 Markov E=    -397.3238728     t=    49280.7
Qu      13513 E=     -396.0914802945 steps=  444 RMS= 0.94109E-03 Markov E=    -397.3238728     t=    49282.2
Qu      13514 E=     -396.0999023062 steps=  784 RMS= 0.90452E-03 Markov E=    -396.0914803     t=    49285.4
Qu      13515 E=     -390.1451544813 steps=  456 RMS= 0.90344E-03 Markov E=    -396.0999023     t=    49286.9
Qu      13516 E=     -386.0602676739 steps=  941 RMS= 0.81649E-03 Markov E=    -396.0999023     t=    49291.0
Qu      13517 E=     -396.4056505259 steps=  682 RMS= 0.96230E-03 Markov E=    -396.0999023     t=    49293.8
Qu      13518 E=     -379.1226761551 steps=  560 RMS= 0.99968E-03 Markov E=    -396.4056505     t=    49295.9
Qu      13519 E=     -396.3070805310 steps=  751 RMS= 0.95600E-03 Markov E=    -396.4056505     t=    49299.1
Qu      13520 E=     -368.4362449821 steps=  869 RMS= 0.88894E-03 Markov E=    -396.3070805     t=    49302.7
Qu      13521 E=     -383.8923889135 steps=  670 RMS= 0.82332E-03 Markov E=    -396.3070805     t=    49305.4
Qu      13522 E=     -388.3305697038 steps=  513 RMS= 0.57418E-03 Markov E=    -396.3070805     t=    49307.2
Qu      13523 E=     -386.5484714041 steps=  837 RMS= 0.98070E-03 Markov E=    -396.3070805     t=    49310.7
Qu      13524 E=     -384.0779446186 steps=  497 RMS= 0.95041E-03 Markov E=    -396.3070805     t=    49312.4
Qu      13525 E=     -395.4873357723 steps=  390 RMS= 0.68452E-03 Markov E=    -396.3070805     t=    49313.6
Qu      13526 E=     -397.1080516781 steps=  587 RMS= 0.78055E-03 Markov E=    -396.3070805     t=    49315.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13527  did not converge
Qu      13527 E=  1639596.6766268250 steps= 8438 RMS= 0.18335E-01 Markov E=    -397.1080517     t=    49363.9
Qu      13528 E=     -395.4873098044 steps=  338 RMS= 0.93037E-03 Markov E=    -397.1080517     t=    49364.8
Qu      13529 E=     -396.4993103599 steps=  531 RMS= 0.98371E-03 Markov E=    -395.4873098     t=    49366.8
Qu      13530 E=     -384.4469982833 steps=  811 RMS= 0.76729E-03 Markov E=    -396.4993104     t=    49370.2
Qu      13531 E=     -384.0721233687 steps=  776 RMS= 0.74858E-03 Markov E=    -396.4993104     t=    49373.5
Qu      13532 E=     -386.7237817837 steps=  734 RMS= 0.86355E-03 Markov E=    -396.4993104     t=    49376.5
Qu      13533 E=     -376.9806474625 steps=  693 RMS= 0.88629E-03 Markov E=    -396.4993104     t=    49379.3
Qu      13534 E=     -389.5136127425 steps=  812 RMS= 0.84202E-03 Markov E=    -396.4993104     t=    49382.6
Qu      13535 E=     2973.5045428094 steps=  757 RMS= 0.98830E-03 Markov E=    -396.4993104     t=    49385.7
Qu      13536 E=     -388.3305593884 steps=  624 RMS= 0.83436E-03 Markov E=    -396.4993104     t=    49388.1
Qu      13537 E=     -390.1865877482 steps=  567 RMS= 0.85842E-03 Markov E=    -396.4993104     t=    49390.2
Qu      13538 E=     -382.9903651726 steps=  707 RMS= 0.93137E-03 Markov E=    -396.4993104     t=    49393.0
Qu      13539 E=     -394.3655234316 steps=  549 RMS= 0.95838E-03 Markov E=    -396.4993104     t=    49395.0
Qu      13540 E=     -395.7130967155 steps=  826 RMS= 0.95075E-03 Markov E=    -394.3655234     t=    49398.4
Qu      13541 E=     -395.7084648253 steps=  714 RMS= 0.87638E-03 Markov E=    -395.7130967     t=    49401.3
Qu      13542 E=     -381.9119509059 steps=  743 RMS= 0.97532E-03 Markov E=    -395.7084648     t=    49404.4
Qu      13543 E=     -395.7084381238 steps=  429 RMS= 0.93698E-03 Markov E=    -395.7084648     t=    49405.7
Qu      13544 E=     -385.2025902816 steps=  817 RMS= 0.76265E-03 Markov E=    -395.7084381     t=    49409.2
Qu      13545 E=     -395.7091526428 steps=  487 RMS= 0.88066E-03 Markov E=    -395.7084381     t=    49410.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13546  did not converge
Qu      13546 E=     -398.3033456020 steps=  990 RMS= 0.55031     Markov E=    -395.7091526     t=    49415.4
Qu      13547 E=     3320.7594241681 steps=  755 RMS= 0.76902E-03 Markov E=    -398.3033456     t=    49418.5
Qu      13548 E=     -387.2517448502 steps=  638 RMS= 0.90101E-03 Markov E=    -398.3033456     t=    49420.9
Qu      13549 E=     -397.6435100270 steps=  335 RMS= 0.91343E-03 Markov E=    -398.3033456     t=    49421.9
Qu      13550 E=     -392.7176587035 steps=  792 RMS= 0.83613E-03 Markov E=    -397.6435100     t=    49425.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      13551 E=     -362.9917011245 steps=  526 RMS= 0.92361E-03 Markov E=    -397.6435100     t=    49427.2
Qu      13552 E=     -397.6435769126 steps=  565 RMS= 0.78379E-03 Markov E=    -397.6435100     t=    49429.3
Qu      13553 E=     -397.0720626423 steps=  442 RMS= 0.99500E-03 Markov E=    -397.6435769     t=    49430.7
Qu      13554 E=     -391.4691339518 steps=  845 RMS= 0.79017E-03 Markov E=    -397.0720626     t=    49434.5
Qu      13555 E=     -384.6420853191 steps=  625 RMS= 0.85096E-03 Markov E=    -397.0720626     t=    49436.9
Qu      13556 E=     -387.1173087327 steps=  543 RMS= 0.99372E-03 Markov E=    -397.0720626     t=    49438.9
Qu      13557 E=     -386.5709675070 steps=  771 RMS= 0.92285E-03 Markov E=    -397.0720626     t=    49442.1
Qu      13558 E=     -391.1266513132 steps=  469 RMS= 0.94151E-03 Markov E=    -397.0720626     t=    49443.7
Qu      13559 E=     -385.7715922407 steps=  655 RMS= 0.93475E-03 Markov E=    -397.0720626     t=    49446.3
Qu      13560 E=     2098.3543356234 steps=  663 RMS= 0.62199E-03 Markov E=    -397.0720626     t=    49449.0
Qu      13561 E=     -390.4628791224 steps=  526 RMS= 0.95037E-03 Markov E=    -397.0720626     t=    49450.9
Qu      13562 E=     -395.7084974815 steps=  590 RMS= 0.90011E-03 Markov E=    -397.0720626     t=    49453.2
WARNING - Quench   13563  did not converge
Qu      13563 E=   969698.5452322999 steps=10000 RMS=  2.4537     Markov E=    -397.0720626     t=    49508.9
Qu      13564 E=     -388.9045524685 steps=  907 RMS= 0.92797E-03 Markov E=    -397.0720626     t=    49512.8
Qu      13565 E=     -393.4417259948 steps=  352 RMS= 0.99097E-03 Markov E=    -397.0720626     t=    49513.8
Qu      13566 E=     -386.9856800391 steps=  598 RMS= 0.94090E-03 Markov E=    -397.0720626     t=    49516.0
Qu      13567 E=     -394.3673946808 steps=  751 RMS= 0.80651E-03 Markov E=    -397.0720626     t=    49519.0
Qu      13568 E=     -386.8914692054 steps=  672 RMS= 0.74540E-03 Markov E=    -394.3673947     t=    49521.6
Qu      13569 E=     -395.7461568212 steps=  816 RMS= 0.82263E-03 Markov E=    -394.3673947     t=    49525.1
Qu      13570 E=     -380.1605725809 steps=  556 RMS= 0.94435E-03 Markov E=    -395.7461568     t=    49527.1
Qu      13571 E=     -375.4226842547 steps=  975 RMS= 0.87792E-03 Markov E=    -395.7461568     t=    49531.3
Qu      13572 E=     -392.6443717027 steps=  705 RMS= 0.97932E-03 Markov E=    -395.7461568     t=    49534.2
Qu      13573 E=     -395.1524389311 steps=  646 RMS= 0.90762E-03 Markov E=    -395.7461568     t=    49536.8
Qu      13574 E=     -395.1551504652 steps=  498 RMS= 0.98408E-03 Markov E=    -395.1524389     t=    49538.5
Qu      13575 E=     -395.1524523083 steps=  432 RMS= 0.96423E-03 Markov E=    -395.1551505     t=    49539.9
Qu      13576 E=     -392.6123791194 steps=  678 RMS= 0.96041E-03 Markov E=    -395.1524523     t=    49542.6
Qu      13577 E=     -389.2008182148 steps=  695 RMS= 0.95367E-03 Markov E=    -395.1524523     t=    49545.4
Qu      13578 E=     -397.7853641015 steps=  474 RMS= 0.96797E-03 Markov E=    -395.1524523     t=    49547.0
Qu      13579 E=     -393.2281527283 steps=  803 RMS= 0.91959E-03 Markov E=    -397.7853641     t=    49550.5
Qu      13580 E=     -394.4720216551 steps=  875 RMS= 0.92532E-03 Markov E=    -397.7853641     t=    49554.4
Qu      13581 E=     -386.5589651975 steps=  712 RMS= 0.92163E-03 Markov E=    -397.7853641     t=    49557.2
Qu      13582 E=     -395.0080172193 steps=  817 RMS= 0.93406E-03 Markov E=    -397.7853641     t=    49560.7
Qu      13583 E=     -394.2181095907 steps=  810 RMS= 0.98155E-03 Markov E=    -397.7853641     t=    49564.2
WARNING - Quench   13584  did not converge
Qu      13584 E=  1070603.7894082060 steps=10000 RMS=  2.1361     Markov E=    -397.7853641     t=    49619.3
Qu      13585 E=     -391.7638631861 steps=  746 RMS= 0.82211E-03 Markov E=    -397.7853641     t=    49622.5
Qu      13586 E=     -397.7892963423 steps=  622 RMS= 0.93241E-03 Markov E=    -397.7853641     t=    49624.9
Qu      13587 E=     -389.9842622711 steps=  771 RMS= 0.94306E-03 Markov E=    -397.7892963     t=    49628.2
Qu      13588 E=     -396.0213057129 steps=  505 RMS= 0.94665E-03 Markov E=    -397.7892963     t=    49630.0
Qu      13589 E=     -387.7631821063 steps=  699 RMS= 0.78899E-03 Markov E=    -397.7892963     t=    49632.8
Qu      13590 E=     -395.0167832876 steps=  902 RMS= 0.71940E-03 Markov E=    -397.7892963     t=    49636.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13591  did not converge
Qu      13591 E=     -387.2139243798 steps=  994 RMS= 0.27761E-01 Markov E=    -397.7892963     t=    49641.4
Qu      13592 E=     -390.5494420676 steps=  500 RMS= 0.85701E-03 Markov E=    -397.7892963     t=    49643.1
Qu      13593 E=     -390.1530392901 steps=  947 RMS= 0.85600E-03 Markov E=    -397.7892963     t=    49647.3
WARNING - Quench   13594  did not converge
Qu      13594 E=  1177921.2723993190 steps=10000 RMS=  1.3742     Markov E=    -397.7892963     t=    49703.4
Qu      13595 E=     -394.7987998381 steps=  895 RMS= 0.86153E-03 Markov E=    -397.7892963     t=    49707.3
Qu      13596 E=     -395.0005284194 steps=  744 RMS= 0.99895E-03 Markov E=    -397.7892963     t=    49710.4
Qu      13597 E=     -383.6449737193 steps=  811 RMS= 0.82859E-03 Markov E=    -397.7892963     t=    49713.7
Qu      13598 E=     -394.9991166886 steps=  783 RMS= 0.96122E-03 Markov E=    -397.7892963     t=    49717.0
Qu      13599 E=     -395.3562950531 steps=  888 RMS= 0.83295E-03 Markov E=    -397.7892963     t=    49720.8
Qu      13600 E=     3269.0588077114 steps=  820 RMS= 0.95033E-03 Markov E=    -395.3562951     t=    49724.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      13601 E=     -380.1844910848 steps=  712 RMS= 0.90252E-03 Markov E=    -395.3562951     t=    49727.2
Qu      13602 E=     -387.7641538092 steps=  501 RMS= 0.84440E-03 Markov E=    -395.3562951     t=    49728.8
Qu      13603 E=     -375.9524634934 steps=  730 RMS= 0.99709E-03 Markov E=    -395.3562951     t=    49731.6
Qu      13604 E=     -393.8673143148 steps=  476 RMS= 0.94170E-03 Markov E=    -395.3562951     t=    49733.2
Qu      13605 E=     -395.0654931275 steps=  436 RMS= 0.70686E-03 Markov E=    -395.3562951     t=    49734.6
Qu      13606 E=     3281.4599868878 steps=  870 RMS= 0.96422E-03 Markov E=    -395.0654931     t=    49738.4
Qu      13607 E=     -394.2142035172 steps=  979 RMS= 0.58621E-03 Markov E=    -395.0654931     t=    49742.6
Qu      13608 E=     -382.3598033337 steps=  833 RMS= 0.97380E-03 Markov E=    -394.2142035     t=    49746.1
Qu      13609 E=     -368.2330476837 steps=  754 RMS= 0.79898E-03 Markov E=    -394.2142035     t=    49749.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13610  did not converge
Qu      13610 E=     -394.7970611822 steps=  994 RMS= 0.28413E-01 Markov E=    -394.2142035     t=    49753.6
Qu      13611 E=     -396.5191868498 steps=  738 RMS= 0.97544E-03 Markov E=    -394.7970612     t=    49756.7
Qu      13612 E=     -396.5387268543 steps=  713 RMS= 0.95849E-03 Markov E=    -396.5191868     t=    49759.5
Qu      13613 E=     -379.1781264466 steps=  611 RMS= 0.91437E-03 Markov E=    -396.5387269     t=    49761.9
Qu      13614 E=     -396.9917661841 steps=  871 RMS= 0.95195E-03 Markov E=    -396.5387269     t=    49765.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13615  did not converge
Qu      13615 E=  1169062.0545285100 steps= 7472 RMS= 0.58297E-02 Markov E=    -396.9917662     t=    49807.8
Qu      13616 E=     -394.1087286680 steps=  655 RMS= 0.67424E-03 Markov E=    -396.9917662     t=    49810.5
Qu      13617 E=     -388.1383540436 steps=  487 RMS= 0.95125E-03 Markov E=    -396.9917662     t=    49812.1
Qu      13618 E=     -392.6334821743 steps=  549 RMS= 0.83998E-03 Markov E=    -396.9917662     t=    49814.2
Qu      13619 E=     2109.7601081685 steps= 1009 RMS= 0.71920E-03 Markov E=    -396.9917662     t=    49818.9
Qu      13620 E=     -396.5192658130 steps=  413 RMS= 0.94875E-03 Markov E=    -396.9917662     t=    49820.2
Qu      13621 E=     -391.1627682413 steps=  593 RMS= 0.93026E-03 Markov E=    -396.5192658     t=    49822.4
Qu      13622 E=     -396.5193105866 steps=  468 RMS= 0.88845E-03 Markov E=    -396.5192658     t=    49824.0
Qu      13623 E=     -396.5193116986 steps=  444 RMS= 0.89603E-03 Markov E=    -396.5193106     t=    49825.5
Qu      13624 E=     -396.5191607479 steps=  426 RMS= 0.98926E-03 Markov E=    -396.5193117     t=    49826.8
Qu      13625 E=     -389.1277070549 steps=  841 RMS= 0.91679E-03 Markov E=    -396.5191607     t=    49830.5
Qu      13626 E=     -384.3356758424 steps=  613 RMS= 0.97767E-03 Markov E=    -396.5191607     t=    49832.8
Qu      13627 E=     -391.5995198417 steps=  938 RMS= 0.93758E-03 Markov E=    -396.5191607     t=    49837.0
Qu      13628 E=     -386.1153386466 steps=  740 RMS= 0.93452E-03 Markov E=    -396.5191607     t=    49840.0
Qu      13629 E=     -390.0316922942 steps=  719 RMS= 0.98478E-03 Markov E=    -396.5191607     t=    49842.9
Qu      13630 E=     -388.0459938669 steps=  641 RMS= 0.93574E-03 Markov E=    -396.5191607     t=    49845.4
Qu      13631 E=     -391.4911442184 steps=  533 RMS= 0.86356E-03 Markov E=    -396.5191607     t=    49847.2
Qu      13632 E=     -382.1266692486 steps=  725 RMS= 0.81540E-03 Markov E=    -396.5191607     t=    49850.2
Qu      13633 E=     -391.6853420656 steps=  646 RMS= 0.91277E-03 Markov E=    -396.5191607     t=    49852.7
Qu      13634 E=     -388.0462024305 steps=  740 RMS= 0.68091E-03 Markov E=    -396.5191607     t=    49855.7
Qu      13635 E=     2946.8394985539 steps= 1131 RMS= 0.66208E-03 Markov E=    -396.5191607     t=    49860.6
Qu      13636 E=     -395.8512589839 steps=  729 RMS= 0.99198E-03 Markov E=    -396.5191607     t=    49863.6
Qu      13637 E=     -387.6284332162 steps=  662 RMS= 0.93516E-03 Markov E=    -395.8512590     t=    49866.3
Qu      13638 E=     -395.8291116861 steps=  685 RMS= 0.91534E-03 Markov E=    -395.8512590     t=    49869.2
Qu      13639 E=     -389.1116267207 steps=  581 RMS= 0.79712E-03 Markov E=    -395.8291117     t=    49871.4
Qu      13640 E=     -384.8980753504 steps=  858 RMS= 0.77732E-03 Markov E=    -395.8291117     t=    49875.2
Qu      13641 E=     -385.4494056832 steps=  793 RMS= 0.97503E-03 Markov E=    -395.8291117     t=    49878.6
Qu      13642 E=     -385.6553496277 steps=  568 RMS= 0.68004E-03 Markov E=    -395.8291117     t=    49880.7
Qu      13643 E=     -388.4519184660 steps=  881 RMS= 0.88830E-03 Markov E=    -395.8291117     t=    49884.5
Qu      13644 E=     -391.1542413391 steps= 1031 RMS= 0.77310E-03 Markov E=    -395.8291117     t=    49889.2
Qu      13645 E=     -385.6158285696 steps=  720 RMS= 0.64157E-03 Markov E=    -395.8291117     t=    49892.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13646  did not converge
Qu      13646 E=   419924.9489789330 steps= 6037 RMS= 0.26387E-02 Markov E=    -395.8291117     t=    49927.2
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      13647 E=     -388.7448249894 steps=  745 RMS= 0.72572E-03 Markov E=    -395.8291117     t=    49930.3
Qu      13648 E=     -391.8609969180 steps=  688 RMS= 0.87055E-03 Markov E=    -395.8291117     t=    49933.0
WARNING - Quench   13649  did not converge
Qu      13649 E=  2204292.8298079480 steps=10000 RMS=  1.8746     Markov E=    -395.8291117     t=    49987.9
Qu      13650 E=     -380.1645112477 steps=  792 RMS= 0.83782E-03 Markov E=    -395.8291117     t=    49991.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      13651 E=     -395.8291713390 steps=  571 RMS= 0.83979E-03 Markov E=    -395.8291117     t=    49993.3
Qu      13652 E=     -390.1626454706 steps=  661 RMS= 0.96663E-03 Markov E=    -395.8291713     t=    49995.8
Qu      13653 E=     -390.3863639730 steps=  624 RMS= 0.94542E-03 Markov E=    -390.1626455     t=    49998.3
Qu      13654 E=     -390.3862994408 steps=  542 RMS= 0.93150E-03 Markov E=    -390.3863640     t=    50000.2
Qu      13655 E=     -392.2168727840 steps=  791 RMS= 0.91602E-03 Markov E=    -390.3862994     t=    50003.6
Qu      13656 E=     -386.1243324355 steps=  888 RMS= 0.68364E-03 Markov E=    -392.2168728     t=    50007.2
Qu      13657 E=     -384.4492419039 steps=  627 RMS= 0.86890E-03 Markov E=    -392.2168728     t=    50009.6
Qu      13658 E=     -391.5170286912 steps=  769 RMS= 0.83334E-03 Markov E=    -392.2168728     t=    50012.9
Qu      13659 E=     -392.3356423537 steps=  685 RMS= 0.79007E-03 Markov E=    -391.5170287     t=    50015.6
Qu      13660 E=     -371.2560509175 steps=  822 RMS= 0.93395E-03 Markov E=    -392.3356424     t=    50019.2
Qu      13661 E=     -393.3421785444 steps=  758 RMS= 0.93794E-03 Markov E=    -392.3356424     t=    50022.3
Qu      13662 E=     -385.0705109080 steps=  657 RMS= 0.90880E-03 Markov E=    -393.3421785     t=    50025.0
Qu      13663 E=     -386.3596673264 steps=  721 RMS= 0.85858E-03 Markov E=    -393.3421785     t=    50027.9
Qu      13664 E=     -391.8617579036 steps=  397 RMS= 0.97072E-03 Markov E=    -393.3421785     t=    50029.1
Qu      13665 E=     -385.7770985520 steps=  770 RMS= 0.77017E-03 Markov E=    -391.8617579     t=    50032.3
Qu      13666 E=     -391.8617780354 steps=  500 RMS= 0.95970E-03 Markov E=    -391.8617579     t=    50034.0
Qu      13667 E=     -391.8617747981 steps=  680 RMS= 0.86175E-03 Markov E=    -391.8617780     t=    50036.8
Qu      13668 E=     -388.7461499957 steps=  629 RMS= 0.63256E-03 Markov E=    -391.8617748     t=    50039.3
Qu      13669 E=     -392.3356636353 steps=  452 RMS= 0.80730E-03 Markov E=    -391.8617748     t=    50040.8
Qu      13670 E=     -387.0624056471 steps=  564 RMS= 0.76289E-03 Markov E=    -392.3356636     t=    50042.9
Qu      13671 E=     -386.6037787729 steps=  868 RMS= 0.65329E-03 Markov E=    -392.3356636     t=    50046.6
Qu      13672 E=     -392.3355599152 steps=  689 RMS= 0.83819E-03 Markov E=    -392.3356636     t=    50049.4
Qu      13673 E=     -393.7251544732 steps=  446 RMS= 0.93387E-03 Markov E=    -392.3355599     t=    50050.9
Qu      13674 E=     -393.7251416583 steps=  652 RMS= 0.93433E-03 Markov E=    -393.7251545     t=    50053.5
Qu      13675 E=     -393.3692234031 steps=  445 RMS= 0.92087E-03 Markov E=    -393.7251417     t=    50055.0
Qu      13676 E=     -393.4283609346 steps=  552 RMS= 0.89170E-03 Markov E=    -393.3692234     t=    50057.1
Qu      13677 E=     2984.2996122311 steps=  850 RMS= 0.70380E-03 Markov E=    -393.4283609     t=    50060.8
Qu      13678 E=     -391.4224495113 steps=  866 RMS= 0.66674E-03 Markov E=    -393.4283609     t=    50064.6
Qu      13679 E=     -391.6232739277 steps=  447 RMS= 0.85308E-03 Markov E=    -393.4283609     t=    50066.1
Qu      13680 E=     -386.0595201007 steps=  846 RMS= 0.55426E-03 Markov E=    -391.6232739     t=    50069.6
Qu      13681 E=     2098.9183694663 steps=  905 RMS= 0.75511E-03 Markov E=    -386.0595201     t=    50073.5
Qu      13682 E=     -388.1716613050 steps=  716 RMS= 0.81441E-03 Markov E=    -386.0595201     t=    50076.3
Qu      13683 E=     -388.2542137016 steps=  686 RMS= 0.81422E-03 Markov E=    -388.1716613     t=    50079.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13684  did not converge
Qu      13684 E=     -377.3999347030 steps=  995 RMS= 0.79465E-01 Markov E=    -388.2542137     t=    50083.4
Qu      13685 E=     -389.9075765885 steps=  484 RMS= 0.94144E-03 Markov E=    -388.2542137     t=    50084.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13686  did not converge
Qu      13686 E=     -387.1902140946 steps=  989 RMS= 0.19188E-01 Markov E=    -389.9075766     t=    50089.5
Qu      13687 E=     -389.9076325470 steps=  654 RMS= 0.75738E-03 Markov E=    -389.9075766     t=    50092.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13688  did not converge
Qu      13688 E=   389711.0876912909 steps= 9256 RMS= 0.25979E-02 Markov E=    -389.9076325     t=    50143.3
Qu      13689 E=     -390.2071684979 steps=  451 RMS= 0.96519E-03 Markov E=    -389.9076325     t=    50144.7
Qu      13690 E=     -390.2071991555 steps=  707 RMS= 0.68787E-03 Markov E=    -390.2071685     t=    50147.4
Qu      13691 E=     -390.2071445668 steps=  445 RMS= 0.81438E-03 Markov E=    -390.2071992     t=    50148.8
Qu      13692 E=     -390.2071940732 steps=  462 RMS= 0.95055E-03 Markov E=    -390.2071446     t=    50150.2
Qu      13693 E=     -388.3969757739 steps=  490 RMS= 0.81910E-03 Markov E=    -390.2071941     t=    50151.8
Qu      13694 E=     -388.1727110646 steps=  662 RMS= 0.86323E-03 Markov E=    -388.3969758     t=    50154.3
Qu      13695 E=     -388.8710734334 steps=  658 RMS= 0.88766E-03 Markov E=    -388.1727111     t=    50156.8
Qu      13696 E=     -390.0366558757 steps=  600 RMS= 0.97096E-03 Markov E=    -388.8710734     t=    50159.0
Qu      13697 E=     -386.0301208498 steps=  795 RMS= 0.89403E-03 Markov E=    -390.0366559     t=    50162.4
Qu      13698 E=     -386.0301482349 steps=  691 RMS= 0.96844E-03 Markov E=    -386.0301208     t=    50165.2
Qu      13699 E=     -389.9060641178 steps=  586 RMS= 0.99228E-03 Markov E=    -386.0301482     t=    50167.4
Qu      13700 E=     -382.2304613290 steps=  498 RMS= 0.99470E-03 Markov E=    -389.9060641     t=    50169.1
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      13701 E=     -384.4086775372 steps=  701 RMS= 0.75364E-03 Markov E=    -389.9060641     t=    50172.1
Qu      13702 E=     -389.2562105337 steps=  422 RMS= 0.91467E-03 Markov E=    -389.9060641     t=    50173.5
Qu      13703 E=     2800.2358434557 steps=  448 RMS= 0.96486E-03 Markov E=    -389.9060641     t=    50174.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13704  did not converge
Qu      13704 E=     -387.1573392646 steps=  997 RMS= 0.25981E+10 Markov E=    -389.9060641     t=    50179.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13705  did not converge
Qu      13705 E=     -384.9521339182 steps=  995 RMS= 0.22161E-01 Markov E=    -387.1573393     t=    50184.0
Qu      13706 E=     -388.4632742337 steps=  486 RMS= 0.95694E-03 Markov E=    -387.1573393     t=    50185.7
Qu      13707 E=     -379.8047769377 steps=  898 RMS= 0.58565E-03 Markov E=    -388.4632742     t=    50189.5
Qu      13708 E=     -388.4632841514 steps=  460 RMS= 0.90430E-03 Markov E=    -388.4632742     t=    50191.0
Qu      13709 E=     -384.3950346339 steps=  730 RMS= 0.97307E-03 Markov E=    -388.4632842     t=    50194.0
Qu      13710 E=     -385.0378280262 steps= 1046 RMS= 0.98976E-03 Markov E=    -388.4632842     t=    50198.8
Qu      13711 E=     -388.4632995654 steps=  543 RMS= 0.87261E-03 Markov E=    -388.4632842     t=    50200.7
Qu      13712 E=     -388.1746707321 steps= 1131 RMS= 0.82191E-03 Markov E=    -388.4632996     t=    50205.8
Qu      13713 E=     -387.0051168577 steps=  873 RMS= 0.88984E-03 Markov E=    -388.1746707     t=    50209.3
Qu      13714 E=     -386.2215201536 steps=  996 RMS= 0.97327E-03 Markov E=    -388.1746707     t=    50213.7
Qu      13715 E=     -388.1101276841 steps=  736 RMS= 0.89465E-03 Markov E=    -388.1746707     t=    50216.6
Qu      13716 E=     -386.3994882377 steps=  428 RMS= 0.84979E-03 Markov E=    -388.1101277     t=    50217.8
Qu      13717 E=     -388.2173602657 steps=  620 RMS= 0.60191E-03 Markov E=    -388.1101277     t=    50220.1
Qu      13718 E=     -383.7625975307 steps=  736 RMS= 0.90711E-03 Markov E=    -388.2173603     t=    50223.0
Qu      13719 E=     -390.4120608751 steps=  779 RMS= 0.82179E-03 Markov E=    -388.2173603     t=    50226.3
Qu      13720 E=     -380.2346383014 steps=  940 RMS= 0.90266E-03 Markov E=    -390.4120609     t=    50230.1
Qu      13721 E=     -392.0527889061 steps=  687 RMS= 0.62117E-03 Markov E=    -390.4120609     t=    50232.8
Qu      13722 E=     -377.2918059620 steps=  740 RMS= 0.85594E-03 Markov E=    -392.0527889     t=    50235.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13723  did not converge
Qu      13723 E=   560903.5368136718 steps= 6158 RMS= 0.12389E-01 Markov E=    -392.0527889     t=    50270.8
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      13724 E=     -391.9476891377 steps=  610 RMS= 0.71181E-03 Markov E=    -392.0527889     t=    50273.1
Qu      13725 E=     -385.9150092879 steps=  851 RMS= 0.70561E-03 Markov E=    -391.9476891     t=    50276.7
Qu      13726 E=     -388.2027390764 steps=  950 RMS= 0.98919E-03 Markov E=    -391.9476891     t=    50280.8
Qu      13727 E=     -390.7506713124 steps=  682 RMS= 0.81348E-03 Markov E=    -391.9476891     t=    50283.5
Qu      13728 E=     -383.3344381557 steps=  945 RMS= 0.66821E-03 Markov E=    -391.9476891     t=    50287.6
Qu      13729 E=     -383.2305870500 steps=  677 RMS= 0.82419E-03 Markov E=    -391.9476891     t=    50290.3
Qu      13730 E=     -388.6106545193 steps=  791 RMS= 0.86547E-03 Markov E=    -391.9476891     t=    50293.6
Qu      13731 E=   146721.1142111124 steps= 9454 RMS= 0.97594E-03 Markov E=    -388.6106545     t=    50347.3
Qu      13732 E=     3329.3681854149 steps=  892 RMS= 0.92213E-03 Markov E=    -388.6106545     t=    50351.2
Qu      13733 E=     2994.5888795689 steps= 1156 RMS= 0.85082E-03 Markov E=    -388.6106545     t=    50356.6
Qu      13734 E=     -386.0344318880 steps=  786 RMS= 0.49984E-03 Markov E=    -388.6106545     t=    50360.0
Qu      13735 E=     -385.3195218670 steps=  640 RMS= 0.98903E-03 Markov E=    -388.6106545     t=    50362.4
Qu      13736 E=     -388.4720853091 steps=  735 RMS= 0.93379E-03 Markov E=    -388.6106545     t=    50365.5
Qu      13737 E=     -392.7900710317 steps=  822 RMS= 0.99478E-03 Markov E=    -388.6106545     t=    50369.1
Qu      13738 E=     -390.6918981544 steps=  865 RMS= 0.96701E-03 Markov E=    -392.7900710     t=    50372.8
Qu      13739 E=     -392.7964661136 steps=  655 RMS= 0.79350E-03 Markov E=    -392.7900710     t=    50375.4
Qu      13740 E=     -392.8106718362 steps=  906 RMS= 0.94316E-03 Markov E=    -392.7964661     t=    50379.4
Qu      13741 E=     -391.9473569183 steps=  571 RMS= 0.95271E-03 Markov E=    -392.8106718     t=    50381.5
Qu      13742 E=     -392.8106783843 steps=  432 RMS= 0.82106E-03 Markov E=    -392.8106718     t=    50382.9
Qu      13743 E=     -354.6732288857 steps=  866 RMS= 0.74866E-03 Markov E=    -392.8106784     t=    50386.7
Qu      13744 E=     -392.8106351680 steps=  423 RMS= 0.92659E-03 Markov E=    -392.8106784     t=    50388.0
Qu      13745 E=     -385.6012147661 steps=  712 RMS= 0.98832E-03 Markov E=    -392.8106352     t=    50391.0
Qu      13746 E=     -392.8106727549 steps=  470 RMS= 0.95049E-03 Markov E=    -392.8106352     t=    50392.6
Qu      13747 E=     -392.2193952624 steps= 1107 RMS= 0.76591E-03 Markov E=    -392.8106728     t=    50397.5
Qu      13748 E=     -393.0566320297 steps=  709 RMS= 0.96942E-03 Markov E=    -392.2193953     t=    50400.4
Qu      13749 E=     -381.7022766414 steps=  696 RMS= 0.99012E-03 Markov E=    -393.0566320     t=    50403.3
Qu      13750 E=     -369.9387122275 steps=  882 RMS= 0.86744E-03 Markov E=    -393.0566320     t=    50407.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      13751 E=     -390.7515326411 steps=  694 RMS= 0.93819E-03 Markov E=    -393.0566320     t=    50409.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13752  did not converge
Qu      13752 E=   550037.4324946495 steps= 8565 RMS= 0.26495E-02 Markov E=    -390.7515326     t=    50458.3
Qu      13753 E=     -389.4997233306 steps=  632 RMS= 0.90523E-03 Markov E=    -390.7515326     t=    50460.8
Qu      13754 E=     -390.7353539881 steps=  469 RMS= 0.88603E-03 Markov E=    -390.7515326     t=    50462.4
Qu      13755 E=     -379.8473463563 steps=  704 RMS= 0.92869E-03 Markov E=    -390.7353540     t=    50465.3
Qu      13756 E=     -386.7056914055 steps=  508 RMS= 0.96105E-03 Markov E=    -390.7353540     t=    50467.1
Qu      13757 E=     -382.8891276469 steps=  723 RMS= 0.93276E-03 Markov E=    -390.7353540     t=    50470.1
WARNING - Quench   13758  did not converge
Qu      13758 E=   601274.8400059720 steps=10000 RMS=  9.5357     Markov E=    -390.7353540     t=    50525.6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      13759 E=     -385.4928274003 steps=  909 RMS= 0.51006E-03 Markov E=    -390.7353540     t=    50529.6
Qu      13760 E=     -389.7133080381 steps=  631 RMS= 0.82295E-03 Markov E=    -390.7353540     t=    50532.1
Qu      13761 E=     -382.1089523234 steps=  916 RMS= 0.45434E-03 Markov E=    -390.7353540     t=    50536.1
Qu      13762 E=     -388.2790291653 steps=  754 RMS= 0.85139E-03 Markov E=    -390.7353540     t=    50539.4
Qu      13763 E=     -389.0700104638 steps=  540 RMS= 0.94984E-03 Markov E=    -390.7353540     t=    50541.4
Qu      13764 E=     -389.4620262444 steps=  498 RMS= 0.93777E-03 Markov E=    -390.7353540     t=    50543.1
Qu      13765 E=     -389.8169074505 steps=  641 RMS= 0.95523E-03 Markov E=    -390.7353540     t=    50545.7
Qu      13766 E=     2991.2726102074 steps= 1398 RMS= 0.92482E-03 Markov E=    -389.8169075     t=    50552.3
Qu      13767 E=     -383.6995928841 steps=  797 RMS= 0.87239E-03 Markov E=    -389.8169075     t=    50555.7
Qu      13768 E=     -389.8169019682 steps=  461 RMS= 0.89543E-03 Markov E=    -389.8169075     t=    50557.2
Qu      13769 E=     -387.6656811378 steps=  646 RMS= 0.84109E-03 Markov E=    -389.8169020     t=    50559.7
Qu      13770 E=     -385.9951820905 steps=  884 RMS= 0.80383E-03 Markov E=    -389.8169020     t=    50563.4
Qu      13771 E=     -366.6972378653 steps= 1509 RMS= 0.98716E-03 Markov E=    -389.8169020     t=    50570.8
Qu      13772 E=     -388.7387458566 steps=  916 RMS= 0.98618E-03 Markov E=    -389.8169020     t=    50574.8
Qu      13773 E=     -384.7686900508 steps=  911 RMS= 0.89310E-03 Markov E=    -389.8169020     t=    50578.7
Qu      13774 E=     -389.8169387251 steps=  802 RMS= 0.84221E-03 Markov E=    -389.8169020     t=    50582.3
Qu      13775 E=     -388.9626791653 steps=  676 RMS= 0.80103E-03 Markov E=    -389.8169387     t=    50584.9
Qu      13776 E=     -382.2782876653 steps=  505 RMS= 0.98002E-03 Markov E=    -389.8169387     t=    50586.7
Qu      13777 E=     -389.8168751629 steps=  874 RMS= 0.91421E-03 Markov E=    -389.8169387     t=    50590.6
Qu      13778 E=     -389.8169216139 steps=  774 RMS= 0.85698E-03 Markov E=    -389.8168752     t=    50593.8
Qu      13779 E=     -390.1200206772 steps=  489 RMS= 0.83850E-03 Markov E=    -389.8169216     t=    50595.4
Qu      13780 E=     -370.2044215879 steps=  790 RMS= 0.94290E-03 Markov E=    -390.1200207     t=    50598.7
Qu      13781 E=     -379.9655839015 steps=  890 RMS= 0.89442E-03 Markov E=    -390.1200207     t=    50602.5
Qu      13782 E=     -390.0945501469 steps=  444 RMS= 0.94223E-03 Markov E=    -390.1200207     t=    50603.9
Qu      13783 E=     -385.7801795591 steps=  509 RMS= 0.87479E-03 Markov E=    -390.0945501     t=    50605.6
Qu      13784 E=     -384.7486176131 steps=  633 RMS= 0.82121E-03 Markov E=    -390.0945501     t=    50608.1
Qu      13785 E=     -390.0946205229 steps=  488 RMS= 0.95866E-03 Markov E=    -390.0945501     t=    50609.8
Qu      13786 E=     -391.2193993204 steps=  556 RMS= 0.71437E-03 Markov E=    -390.0946205     t=    50611.9
Qu      13787 E=     -387.3676398361 steps=  867 RMS= 0.88146E-03 Markov E=    -391.2193993     t=    50615.7
Qu      13788 E=     -388.6555856837 steps=  608 RMS= 0.98588E-03 Markov E=    -391.2193993     t=    50618.1
Qu      13789 E=     -391.2192978990 steps=  453 RMS= 0.86233E-03 Markov E=    -391.2193993     t=    50619.6
Qu      13790 E=     -390.5408383992 steps=  573 RMS= 0.89195E-03 Markov E=    -391.2192979     t=    50621.8
Qu      13791 E=     -389.2924532095 steps=  857 RMS= 0.91762E-03 Markov E=    -391.2192979     t=    50625.6
Qu      13792 E=     -389.5579415677 steps=  849 RMS= 0.79767E-03 Markov E=    -389.2924532     t=    50629.4
Qu      13793 E=     -389.5581315050 steps=  418 RMS= 0.91038E-03 Markov E=    -389.5579416     t=    50630.8
Qu      13794 E=     2980.4664603773 steps= 1242 RMS= 0.84122E-03 Markov E=    -389.5581315     t=    50636.8
Qu      13795 E=     -389.5398419095 steps=  759 RMS= 0.94290E-03 Markov E=    -389.5581315     t=    50640.0
Qu      13796 E=     -385.5515036226 steps=  776 RMS= 0.86521E-03 Markov E=    -389.5398419     t=    50643.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13797  did not converge
Qu      13797 E=     -389.8581485125 steps=  994 RMS= 0.11907     Markov E=    -389.5398419     t=    50647.8
Qu      13798 E=     -389.0680517209 steps=  998 RMS= 0.89283E-03 Markov E=    -389.8581485     t=    50652.1
Qu      13799 E=     -390.9797112316 steps=  692 RMS= 0.91078E-03 Markov E=    -389.0680517     t=    50654.9
Qu      13800 E=     -393.4697270120 steps=  620 RMS= 0.78192E-03 Markov E=    -390.9797112     t=    50657.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      13801 E=     -393.4672191733 steps=  495 RMS= 0.96753E-03 Markov E=    -393.4697270     t=    50658.8
Qu      13802 E=     -386.0287100441 steps=  659 RMS= 0.83699E-03 Markov E=    -393.4672192     t=    50661.3
Qu      13803 E=     -401.4479018094 steps=  642 RMS= 0.94237E-03 Markov E=    -393.4672192     t=    50663.8
Qu      13804 E=     -398.3090150277 steps=  609 RMS= 0.90970E-03 Markov E=    -401.4479018     t=    50666.2
Qu      13805 E=     -400.3323646094 steps=  488 RMS= 0.95262E-03 Markov E=    -401.4479018     t=    50667.9
Qu      13806 E=     -392.4758100121 steps=  978 RMS= 0.94073E-03 Markov E=    -401.4479018     t=    50672.2
Qu      13807 E=     -390.8981281654 steps=  936 RMS= 0.90380E-03 Markov E=    -401.4479018     t=    50676.3
Qu      13808 E=     -397.9564695062 steps=  588 RMS= 0.88303E-03 Markov E=    -401.4479018     t=    50678.5
Qu      13809 E=     2971.4964047532 steps=  961 RMS= 0.92502E-03 Markov E=    -401.4479018     t=    50682.9
Qu      13810 E=     -399.4698753847 steps=  643 RMS= 0.65596E-03 Markov E=    -401.4479018     t=    50685.5
Qu      13811 E=     -398.1076970388 steps=  801 RMS= 0.78637E-03 Markov E=    -401.4479018     t=    50688.9
Qu      13812 E=     -388.1885775576 steps=  733 RMS= 0.85105E-03 Markov E=    -401.4479018     t=    50692.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13813  did not converge
Qu      13813 E=  1458377.5297377010 steps= 6629 RMS= 0.14178E-01 Markov E=    -401.4479018     t=    50729.8
Qu      13814 E=     -378.6113877947 steps=  707 RMS= 0.98079E-03 Markov E=    -401.4479018     t=    50732.5
Qu      13815 E=     -377.8639325360 steps=  777 RMS= 0.75234E-03 Markov E=    -401.4479018     t=    50735.8
Qu      13816 E=     -396.0443933648 steps=  491 RMS= 0.86533E-03 Markov E=    -401.4479018     t=    50737.5
Qu      13817 E=     -393.6952734813 steps=  604 RMS= 0.98197E-03 Markov E=    -401.4479018     t=    50739.8
Qu      13818 E=     -393.3451419192 steps=  881 RMS= 0.88287E-03 Markov E=    -401.4479018     t=    50743.7
Qu      13819 E=     -388.3976386812 steps=  673 RMS= 0.85795E-03 Markov E=    -401.4479018     t=    50746.4
Qu      13820 E=     -391.3817873847 steps=  820 RMS= 0.96554E-03 Markov E=    -401.4479018     t=    50749.8
Qu      13821 E=     -387.7528074919 steps=  815 RMS= 0.88472E-03 Markov E=    -401.4479018     t=    50753.3
Qu      13822 E=     -403.5252620832 steps= 1080 RMS= 0.72763E-03 Markov E=    -401.4479018     t=    50758.3
Qu      13823 E=     -391.7829886119 steps=  772 RMS= 0.70000E-03 Markov E=    -403.5252621     t=    50761.5
Qu      13824 E=     -383.7415110347 steps= 1035 RMS= 0.50097E-03 Markov E=    -403.5252621     t=    50766.3
Qu      13825 E=     -390.2603567106 steps=  531 RMS= 0.99420E-03 Markov E=    -403.5252621     t=    50768.1
Qu      13826 E=     -394.4621421548 steps=  767 RMS= 0.77401E-03 Markov E=    -403.5252621     t=    50771.3
Qu      13827 E=     -403.4997423600 steps=  722 RMS= 0.98233E-03 Markov E=    -403.5252621     t=    50774.2
Qu      13828 E=     -393.7322333227 steps=  644 RMS= 0.95147E-03 Markov E=    -403.4997424     t=    50776.8
Qu      13829 E=     -392.7558802698 steps=  572 RMS= 0.82580E-03 Markov E=    -403.4997424     t=    50778.9
Qu      13830 E=     -398.7535285752 steps=  655 RMS= 0.76778E-03 Markov E=    -403.4997424     t=    50781.5
Qu      13831 E=     -403.5252294715 steps=  567 RMS= 0.88639E-03 Markov E=    -403.4997424     t=    50783.6
Qu      13832 E=     -403.5251909098 steps=  450 RMS= 0.90588E-03 Markov E=    -403.5252295     t=    50785.1
Qu      13833 E=     3282.9094458440 steps=  760 RMS= 0.91180E-03 Markov E=    -403.5251909     t=    50788.2
Qu      13834 E=     -403.5252482831 steps=  581 RMS= 0.89637E-03 Markov E=    -403.5251909     t=    50790.4
Qu      13835 E=     -388.7063523031 steps=  731 RMS= 0.84959E-03 Markov E=    -403.5252483     t=    50793.3
Qu      13836 E=     -384.3711327433 steps=  594 RMS= 0.98841E-03 Markov E=    -403.5252483     t=    50795.6
Qu      13837 E=     -395.7148074933 steps=  602 RMS= 0.94282E-03 Markov E=    -403.5252483     t=    50797.8
Qu      13838 E=   147694.1657558666 steps= 7009 RMS= 0.88443E-03 Markov E=    -403.5252483     t=    50836.3
Qu      13839 E=     -403.5252374171 steps=  392 RMS= 0.78884E-03 Markov E=    -403.5252483     t=    50837.5
Qu      13840 E=     -398.5316298216 steps=  614 RMS= 0.67325E-03 Markov E=    -403.5252374     t=    50839.8
Qu      13841 E=     -396.4480740335 steps=  875 RMS= 0.60982E-03 Markov E=    -403.5252374     t=    50843.6
Qu      13842 E=     -401.5562766320 steps=  698 RMS= 0.95464E-03 Markov E=    -403.5252374     t=    50846.5
Qu      13843 E=     -393.5264800710 steps=  810 RMS= 0.57432E-03 Markov E=    -403.5252374     t=    50850.0
Qu      13844 E=     -403.5251465660 steps=  321 RMS= 0.96701E-03 Markov E=    -403.5252374     t=    50850.9
Qu      13845 E=     -394.7192729860 steps=  629 RMS= 0.92189E-03 Markov E=    -403.5251466     t=    50853.5
Qu      13846 E=     -394.1021724794 steps=  900 RMS= 0.93676E-03 Markov E=    -403.5251466     t=    50857.3
Qu      13847 E=     -399.1810406533 steps=  831 RMS= 0.79539E-03 Markov E=    -403.5251466     t=    50860.8
Qu      13848 E=     -381.5985953656 steps= 1107 RMS= 0.60911E-03 Markov E=    -403.5251466     t=    50865.9
Qu      13849 E=     -395.2574803268 steps=  885 RMS= 0.98127E-03 Markov E=    -403.5251466     t=    50869.8
Qu      13850 E=     -401.4479775770 steps=  491 RMS= 0.89185E-03 Markov E=    -403.5251466     t=    50871.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      13851 E=     -396.7520403416 steps=  724 RMS= 0.80481E-03 Markov E=    -403.5251466     t=    50874.5
Qu      13852 E=     -401.2961081780 steps=  597 RMS= 0.96861E-03 Markov E=    -403.5251466     t=    50876.8
Qu      13853 E=     -396.3007881571 steps= 1107 RMS= 0.63099E-03 Markov E=    -403.5251466     t=    50881.8
Qu      13854 E=     3290.7329825220 steps=  923 RMS= 0.97733E-03 Markov E=    -403.5251466     t=    50885.8
Qu      13855 E=     -402.4580319003 steps=  490 RMS= 0.97206E-03 Markov E=    -403.5251466     t=    50887.6
Qu      13856 E=     -401.4479706472 steps=  442 RMS= 0.74297E-03 Markov E=    -403.5251466     t=    50889.0
Qu      13857 E=     3311.4617653513 steps=  648 RMS= 0.89499E-03 Markov E=    -403.5251466     t=    50891.6
Qu      13858 E=     -399.2894191464 steps=  394 RMS= 0.96171E-03 Markov E=    -403.5251466     t=    50892.8
Qu      13859 E=     -394.5161939534 steps=  782 RMS= 0.86494E-03 Markov E=    -403.5251466     t=    50896.1
Qu      13860 E=     -399.5419132685 steps=  415 RMS= 0.96481E-03 Markov E=    -403.5251466     t=    50897.4
Qu      13861 E=     -388.8237517198 steps=  724 RMS= 0.62959E-03 Markov E=    -403.5251466     t=    50900.3
Qu      13862 E=     -398.7627639246 steps=  471 RMS= 0.95419E-03 Markov E=    -403.5251466     t=    50901.9
Qu      13863 E=     -397.8134651705 steps=  723 RMS= 0.91031E-03 Markov E=    -403.5251466     t=    50904.8
Qu      13864 E=     -393.8518215041 steps=  769 RMS= 0.58710E-03 Markov E=    -397.8134652     t=    50907.9
Qu      13865 E=     -396.1974914181 steps=  617 RMS= 0.76351E-03 Markov E=    -393.8518215     t=    50910.2
Qu      13866 E=     -383.1208216417 steps=  698 RMS= 0.90884E-03 Markov E=    -396.1974914     t=    50913.1
WARNING - Quench   13867  did not converge
Qu      13867 E=  1808465.6023433580 steps=10000 RMS=  5.1651     Markov E=    -396.1974914     t=    50971.1
Qu      13868 E=     -384.9810147476 steps=  536 RMS= 0.94370E-03 Markov E=    -396.1974914     t=    50973.0
Qu      13869 E=     -376.8592825738 steps=  649 RMS= 0.87386E-03 Markov E=    -396.1974914     t=    50975.6
Qu      13870 E=     -396.5248409943 steps=  405 RMS= 0.94370E-03 Markov E=    -396.1974914     t=    50976.8
Qu      13871 E=     -393.6041573781 steps=  572 RMS= 0.66164E-03 Markov E=    -396.5248410     t=    50978.9
Qu      13872 E=     -392.7348309837 steps=  571 RMS= 0.88229E-03 Markov E=    -396.5248410     t=    50981.0
Qu      13873 E=     -394.5802987476 steps=  587 RMS= 0.78105E-03 Markov E=    -396.5248410     t=    50983.2
Qu      13874 E=     -393.6040764825 steps=  593 RMS= 0.77683E-03 Markov E=    -396.5248410     t=    50985.5
Qu      13875 E=     -395.6332003427 steps=  847 RMS= 0.76055E-03 Markov E=    -396.5248410     t=    50989.3
Qu      13876 E=     -383.7761254514 steps=  617 RMS= 0.89121E-03 Markov E=    -395.6332003     t=    50991.7
Qu      13877 E=     3327.7320766719 steps=  897 RMS= 0.76162E-03 Markov E=    -395.6332003     t=    50995.6
Qu      13878 E=     -390.5134512401 steps=  877 RMS= 0.90978E-03 Markov E=    -395.6332003     t=    50999.4
Qu      13879 E=     -392.3089814228 steps=  704 RMS= 0.84986E-03 Markov E=    -395.6332003     t=    51002.3
Qu      13880 E=     -393.4427545921 steps=  706 RMS= 0.64158E-03 Markov E=    -395.6332003     t=    51005.1
Qu      13881 E=     -384.0146136115 steps=  872 RMS= 0.68107E-03 Markov E=    -395.6332003     t=    51008.9
Qu      13882 E=     -385.5576619897 steps=  484 RMS= 0.96160E-03 Markov E=    -395.6332003     t=    51010.5
Qu      13883 E=     -385.7680374290 steps=  964 RMS= 0.60578E-03 Markov E=    -395.6332003     t=    51014.8
Qu      13884 E=     -395.7696807602 steps=  993 RMS= 0.63916E-03 Markov E=    -395.6332003     t=    51019.2
Qu      13885 E=     -389.7864127146 steps=  722 RMS= 0.89700E-03 Markov E=    -395.7696808     t=    51022.2
Qu      13886 E=     -388.8377271576 steps=  755 RMS= 0.84390E-03 Markov E=    -395.7696808     t=    51025.4
Qu      13887 E=     -390.4961465494 steps=  815 RMS= 0.85668E-03 Markov E=    -395.7696808     t=    51028.9
Qu      13888 E=     -395.6332086061 steps=  484 RMS= 0.70847E-03 Markov E=    -395.7696808     t=    51030.6
Qu      13889 E=     -391.8264804430 steps=  723 RMS= 0.74291E-03 Markov E=    -395.6332086     t=    51033.7
Qu      13890 E=     -382.9937273005 steps=  600 RMS= 0.72208E-03 Markov E=    -395.6332086     t=    51036.0
Qu      13891 E=     -395.6332439337 steps=  460 RMS= 0.99487E-03 Markov E=    -395.6332086     t=    51037.5
Qu      13892 E=     -393.4267150157 steps=  802 RMS= 0.84169E-03 Markov E=    -395.6332439     t=    51040.9
Qu      13893 E=     -395.6331770600 steps=  423 RMS= 0.99910E-03 Markov E=    -395.6332439     t=    51042.3
Qu      13894 E=     -390.8917615606 steps=  529 RMS= 0.97472E-03 Markov E=    -395.6331771     t=    51044.1
Qu      13895 E=     -393.4194013081 steps=  649 RMS= 0.87615E-03 Markov E=    -395.6331771     t=    51046.7
Qu      13896 E=     -395.6332261029 steps=  553 RMS= 0.94726E-03 Markov E=    -395.6331771     t=    51048.7
Qu      13897 E=     -392.1028971970 steps=  465 RMS= 0.96339E-03 Markov E=    -395.6332261     t=    51050.2
Qu      13898 E=     -393.4200766781 steps=  702 RMS= 0.81124E-03 Markov E=    -395.6332261     t=    51053.1
Qu      13899 E=     -377.2253661155 steps=  766 RMS= 0.90896E-03 Markov E=    -395.6332261     t=    51056.2
Qu      13900 E=     -385.3630257172 steps=  778 RMS= 0.77236E-03 Markov E=    -395.6332261     t=    51059.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      13901 E=     -393.4225682201 steps=  602 RMS= 0.96487E-03 Markov E=    -395.6332261     t=    51061.8
Qu      13902 E=     -395.6331809381 steps=  396 RMS= 0.97195E-03 Markov E=    -395.6332261     t=    51062.9
Qu      13903 E=     -380.4316375793 steps= 1261 RMS= 0.82211E-03 Markov E=    -395.6331809     t=    51068.8
Qu      13904 E=     -395.2755056544 steps=  797 RMS= 0.77794E-03 Markov E=    -395.6331809     t=    51072.2
Qu      13905 E=     -390.1938851986 steps=  887 RMS= 0.68814E-03 Markov E=    -395.2755057     t=    51076.0
Qu      13906 E=     -395.1695085604 steps=  685 RMS= 0.96976E-03 Markov E=    -395.2755057     t=    51078.7
Qu      13907 E=     -395.1695583290 steps=  589 RMS= 0.94030E-03 Markov E=    -395.1695086     t=    51080.9
Qu      13908 E=     -395.1695563465 steps=  716 RMS= 0.93469E-03 Markov E=    -395.1695583     t=    51083.8
Qu      13909 E=     -398.5948864378 steps=  458 RMS= 0.92072E-03 Markov E=    -395.1695563     t=    51085.4
Qu      13910 E=     -391.7997288920 steps=  960 RMS= 0.99494E-03 Markov E=    -398.5948864     t=    51089.6
Qu      13911 E=     -392.3787809547 steps=  651 RMS= 0.70688E-03 Markov E=    -398.5948864     t=    51092.1
Qu      13912 E=     -392.1024751617 steps=  642 RMS= 0.96443E-03 Markov E=    -398.5948864     t=    51094.7
Qu      13913 E=     -393.6936276538 steps=  693 RMS= 0.92782E-03 Markov E=    -398.5948864     t=    51097.5
Qu      13914 E=     -387.9169316067 steps=  590 RMS= 0.84613E-03 Markov E=    -398.5948864     t=    51099.7
Qu      13915 E=     -394.1138195828 steps=  961 RMS= 0.81701E-03 Markov E=    -398.5948864     t=    51104.1
Qu      13916 E=     -389.2413671077 steps=  738 RMS= 0.52404E-03 Markov E=    -398.5948864     t=    51107.1
Qu      13917 E=     -391.1122228939 steps=  485 RMS= 0.98127E-03 Markov E=    -398.5948864     t=    51108.7
Qu      13918 E=     -393.6932671618 steps=  758 RMS= 0.72177E-03 Markov E=    -398.5948864     t=    51111.9
Qu      13919 E=     -388.9745043631 steps=  702 RMS= 0.90428E-03 Markov E=    -398.5948864     t=    51114.6
Qu      13920 E=     -388.5195132422 steps=  717 RMS= 0.93254E-03 Markov E=    -398.5948864     t=    51117.5
Qu      13921 E=     -393.3283312977 steps=  494 RMS= 0.96679E-03 Markov E=    -398.5948864     t=    51119.1
Qu      13922 E=     2983.3763810466 steps=  664 RMS= 0.79482E-03 Markov E=    -398.5948864     t=    51121.8
Qu      13923 E=     -389.1107342331 steps=  812 RMS= 0.99533E-03 Markov E=    -398.5948864     t=    51125.3
Qu      13924 E=     -394.3267614374 steps=  534 RMS= 0.98406E-03 Markov E=    -398.5948864     t=    51127.2
Qu      13925 E=     -397.8969946654 steps=  864 RMS= 0.77440E-03 Markov E=    -398.5948864     t=    51130.9
Qu      13926 E=     -389.8835199258 steps=  979 RMS= 0.61247E-03 Markov E=    -397.8969947     t=    51135.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13927  did not converge
Qu      13927 E=  1047435.4689110880 steps= 9623 RMS= 0.14404E-01 Markov E=    -397.8969947     t=    51191.2
Qu      13928 E=     -391.0768662844 steps=  895 RMS= 0.73676E-03 Markov E=    -397.8969947     t=    51195.2
Qu      13929 E=     -399.8984059858 steps=  832 RMS= 0.93788E-03 Markov E=    -397.8969947     t=    51198.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13930  did not converge
Qu      13930 E=     -391.3186488157 steps=  992 RMS= 0.66660E-01 Markov E=    -399.8984060     t=    51203.3
Qu      13931 E=     -388.8692747217 steps=  652 RMS= 0.86921E-03 Markov E=    -399.8984060     t=    51205.8
Qu      13932 E=     -399.8644618772 steps=  570 RMS= 0.90139E-03 Markov E=    -399.8984060     t=    51207.9
Qu      13933 E=     -396.6699301743 steps=  855 RMS= 0.98446E-03 Markov E=    -399.8644619     t=    51211.6
Qu      13934 E=     -391.7027440730 steps=  639 RMS= 0.67396E-03 Markov E=    -399.8644619     t=    51214.1
Qu      13935 E=     -389.9462248739 steps=  647 RMS= 0.74338E-03 Markov E=    -399.8644619     t=    51216.7
Qu      13936 E=     -392.0594216923 steps=  866 RMS= 0.81027E-03 Markov E=    -399.8644619     t=    51220.4
Qu      13937 E=     2933.7268498857 steps=  503 RMS= 0.94400E-03 Markov E=    -399.8644619     t=    51222.1
Qu      13938 E=     -381.3972613850 steps=  840 RMS= 0.68184E-03 Markov E=    -399.8644619     t=    51225.7
Qu      13939 E=   145925.5816235034 steps= 5129 RMS= 0.54853E-03 Markov E=    -399.8644619     t=    51251.0
Qu      13940 E=     1586.8320929888 steps=  688 RMS= 0.92030E-03 Markov E=    -399.8644619     t=    51253.3
Qu      13941 E=     -395.8365105066 steps=  616 RMS= 0.86388E-03 Markov E=    -399.8644619     t=    51255.3
Qu      13942 E=     -387.4100579558 steps=  463 RMS= 0.84921E-03 Markov E=    -399.8644619     t=    51256.7
Qu      13943 E=     -396.4063051849 steps=  481 RMS= 0.87897E-03 Markov E=    -399.8644619     t=    51258.1
Qu      13944 E=     -399.8915397811 steps=  544 RMS= 0.80297E-03 Markov E=    -399.8644619     t=    51259.8
WARNING - Quench   13945  did not converge
Qu      13945 E=  1044266.5885893150 steps=10000 RMS=  1.8470     Markov E=    -399.8915398     t=    51304.1
Qu      13946 E=     -399.8647069226 steps=  397 RMS= 0.99159E-03 Markov E=    -399.8915398     t=    51305.2
Qu      13947 E=     -397.8769325404 steps=  403 RMS= 0.99686E-03 Markov E=    -399.8647069     t=    51306.3
Qu      13948 E=     -381.5199718921 steps=  858 RMS= 0.83043E-03 Markov E=    -399.8647069     t=    51309.3
Qu      13949 E=     -382.9842232256 steps= 1031 RMS= 0.56396E-03 Markov E=    -399.8647069     t=    51313.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13950  did not converge
Qu      13950 E=     -389.6909670589 steps=  994 RMS= 0.17761E-01 Markov E=    -399.8647069     t=    51316.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      13951 E=     -392.1857737703 steps=  614 RMS= 0.97435E-03 Markov E=    -399.8647069     t=    51318.7
Qu      13952 E=     -391.0040778635 steps=  881 RMS= 0.70491E-03 Markov E=    -392.1857738     t=    51321.8
Qu      13953 E=     -384.8681639317 steps=  574 RMS= 0.78731E-03 Markov E=    -392.1857738     t=    51323.6
Qu      13954 E=     -380.1413345874 steps=  707 RMS= 0.98150E-03 Markov E=    -392.1857738     t=    51325.9
Qu      13955 E=     -396.5062866166 steps=  881 RMS= 0.82113E-03 Markov E=    -392.1857738     t=    51329.1
Qu      13956 E=     -395.5772191908 steps=  761 RMS= 0.90251E-03 Markov E=    -396.5062866     t=    51331.6
Qu      13957 E=     -396.9273240228 steps=  755 RMS= 0.92825E-03 Markov E=    -395.5772192     t=    51334.2
Qu      13958 E=     -393.9884767995 steps=  789 RMS= 0.77063E-03 Markov E=    -396.9273240     t=    51336.9
Qu      13959 E=     -396.8824406481 steps=  563 RMS= 0.96037E-03 Markov E=    -396.9273240     t=    51338.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13960  did not converge
Qu      13960 E=   560770.0595469672 steps= 8089 RMS= 0.82583E-02 Markov E=    -396.8824406     t=    51374.3
Qu      13961 E=     -396.8869533789 steps=  761 RMS= 0.77720E-03 Markov E=    -396.8824406     t=    51376.9
Qu      13962 E=     -394.6476897635 steps=  611 RMS= 0.99900E-03 Markov E=    -396.8869534     t=    51378.8
Qu      13963 E=     -396.6570205021 steps=  634 RMS= 0.99307E-03 Markov E=    -396.8869534     t=    51380.9
Qu      13964 E=     -388.5081452617 steps=  688 RMS= 0.63238E-03 Markov E=    -396.6570205     t=    51383.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   13965  did not converge
Qu      13965 E=   710249.4090915150 steps= 7685 RMS= 0.61524E-02 Markov E=    -396.6570205     t=    51417.2
Qu      13966 E=     -395.4716028551 steps=  577 RMS= 0.99496E-03 Markov E=    -396.6570205     t=    51419.0
Qu      13967 E=     -395.5576757170 steps=  782 RMS= 0.93126E-03 Markov E=    -396.6570205     t=    51421.7
Qu      13968 E=     -385.1882734283 steps=  493 RMS= 0.99874E-03 Markov E=    -395.5576757     t=    51423.1
WARNING - Quench   13969  did not converge
Qu      13969 E=   612613.5798886846 steps=10000 RMS=  1.3968     Markov E=    -395.5576757     t=    51467.7
Qu      13970 E=     -383.8898927803 steps=  594 RMS= 0.87277E-03 Markov E=    -395.5576757     t=    51469.6
Qu      13971 E=     -389.8200258155 steps=  686 RMS= 0.88429E-03 Markov E=    -395.5576757     t=    51471.9
Qu      13972 E=     -394.1043885882 steps=  880 RMS= 0.98313E-03 Markov E=    -395.5576757     t=    51475.0
Qu      13973 E=     -386.1939206578 steps=  653 RMS= 0.98853E-03 Markov E=    -394.1043886     t=    51477.1
Qu      13974 E=     -393.2206209587 steps=  617 RMS= 0.96000E-03 Markov E=    -394.1043886     t=    51479.1
Qu      13975 E=     -395.1400163113 steps=  808 RMS= 0.80261E-03 Markov E=    -394.1043886     t=    51481.8
Qu      13976 E=     -385.8920779025 steps=  552 RMS= 0.91005E-03 Markov E=    -395.1400163     t=    51483.6
Qu      13977 E=     -385.3870455023 steps= 1018 RMS= 0.96372E-03 Markov E=    -395.1400163     t=    51487.2
Qu      13978 E=     -383.8899090032 steps=  506 RMS= 0.76121E-03 Markov E=    -395.1400163     t=    51488.7
Qu      13979 E=     -395.1283688482 steps=  396 RMS= 0.83126E-03 Markov E=    -395.1400163     t=    51489.8
Qu      13980 E=     -382.7794829199 steps=  696 RMS= 0.92192E-03 Markov E=    -395.1283688     t=    51492.0
Qu      13981 E=     -395.1284164905 steps= 1071 RMS= 0.85852E-03 Markov E=    -395.1283688     t=    51495.7
Qu      13982 E=     -394.8989093171 steps=  814 RMS= 0.63122E-03 Markov E=    -395.1284165     t=    51498.5
Qu      13983 E=     -390.5586529668 steps=  446 RMS= 0.76661E-03 Markov E=    -394.8989093     t=    51499.7
Qu      13984 E=     -392.6713220726 steps=  991 RMS= 0.80140E-03 Markov E=    -394.8989093     t=    51503.3
Qu      13985 E=   148140.7241943175 steps= 4228 RMS= 0.75442E-03 Markov E=    -394.8989093     t=    51521.3
Qu      13986 E=     -393.7381491553 steps=  970 RMS= 0.97139E-03 Markov E=    -394.8989093     t=    51524.9
Qu      13987 E=     -394.4927861865 steps=  749 RMS= 0.88391E-03 Markov E=    -393.7381492     t=    51527.5
Qu      13988 E=     -385.7493069103 steps=  506 RMS= 0.99039E-03 Markov E=    -394.4927862     t=    51529.0
Qu      13989 E=     -394.4927856334 steps=  585 RMS= 0.69254E-03 Markov E=    -394.4927862     t=    51530.9
Qu      13990 E=     -394.5019384596 steps=  678 RMS= 0.68495E-03 Markov E=    -394.4927856     t=    51533.1
Qu      13991 E=     -388.0703132200 steps=  713 RMS= 0.82643E-03 Markov E=    -394.5019385     t=    51535.5
Qu      13992 E=     -394.4941375061 steps=  506 RMS= 0.82287E-03 Markov E=    -394.5019385     t=    51537.0
Qu      13993 E=     -394.4928236055 steps=  478 RMS= 0.67070E-03 Markov E=    -394.4941375     t=    51538.3
Qu      13994 E=     -394.4928276006 steps=  484 RMS= 0.99879E-03 Markov E=    -394.4928236     t=    51539.7
Qu      13995 E=     -394.4937145758 steps=  831 RMS= 0.92968E-03 Markov E=    -394.4928276     t=    51542.7
WARNING - Quench   13996  did not converge
Qu      13996 E=   563155.0279782806 steps=10000 RMS= 0.71245E-01 Markov E=    -394.4937146     t=    51587.6
WARNING - Quench   13997  did not converge
Qu      13997 E=   943520.8490502556 steps=10000 RMS= 0.79519     Markov E=    -394.4937146     t=    51631.3
Qu      13998 E=     -398.8579975376 steps= 1082 RMS= 0.97626E-03 Markov E=    -394.4937146     t=    51635.1
Qu      13999 E=     -398.8579788588 steps=  411 RMS= 0.93711E-03 Markov E=    -398.8579975     t=    51636.3
Qu      14000 E=     -401.5514993257 steps=  657 RMS= 0.89672E-03 Markov E=    -398.8579789     t=    51638.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      14001 E=     -398.8622224262 steps=  822 RMS= 0.98204E-03 Markov E=    -401.5514993     t=    51641.4
Qu      14002 E=     -398.8579773095 steps=  490 RMS= 0.62707E-03 Markov E=    -401.5514993     t=    51642.8
Qu      14003 E=     -398.9638465894 steps=  431 RMS= 0.91458E-03 Markov E=    -401.5514993     t=    51644.0
Qu      14004 E=     -399.5602689861 steps=  565 RMS= 0.77123E-03 Markov E=    -401.5514993     t=    51645.8
Qu      14005 E=     -386.1065775969 steps=  881 RMS= 0.82933E-03 Markov E=    -401.5514993     t=    51649.0
Qu      14006 E=     3281.5509878223 steps=  472 RMS= 0.91162E-03 Markov E=    -401.5514993     t=    51650.4
Qu      14007 E=     -386.2611098617 steps=  775 RMS= 0.88222E-03 Markov E=    -401.5514993     t=    51652.8
Qu      14008 E=     -398.9638479091 steps=  401 RMS= 0.93275E-03 Markov E=    -401.5514993     t=    51653.9
Qu      14009 E=     -392.7172435605 steps=  920 RMS= 0.76879E-03 Markov E=    -401.5514993     t=    51657.3
Qu      14010 E=     -395.4411920515 steps=  803 RMS= 0.90681E-03 Markov E=    -401.5514993     t=    51660.1
Qu      14011 E=     -389.4958204140 steps=  645 RMS= 0.94499E-03 Markov E=    -401.5514993     t=    51662.2
Qu      14012 E=     -393.7382900779 steps=  767 RMS= 0.79119E-03 Markov E=    -401.5514993     t=    51664.9
Qu      14013 E=     -387.9802299639 steps=  848 RMS= 0.69255E-03 Markov E=    -401.5514993     t=    51667.9
Qu      14014 E=     3282.1463134523 steps=  820 RMS= 0.82069E-03 Markov E=    -401.5514993     t=    51670.7
Qu      14015 E=     -401.5514691200 steps=  374 RMS= 0.79883E-03 Markov E=    -401.5514993     t=    51671.7
Qu      14016 E=     -400.3953018966 steps=  603 RMS= 0.64190E-03 Markov E=    -401.5514691     t=    51673.7
Qu      14017 E=     -390.6941344293 steps=  723 RMS= 0.92674E-03 Markov E=    -401.5514691     t=    51676.2
Qu      14018 E=     -394.7232493824 steps=  603 RMS= 0.93041E-03 Markov E=    -401.5514691     t=    51678.1
Qu      14019 E=     -398.0727348337 steps=  591 RMS= 0.96662E-03 Markov E=    -401.5514691     t=    51680.0
Qu      14020 E=     -399.2787300892 steps=  678 RMS= 0.45343E-03 Markov E=    -398.0727348     t=    51682.3
Qu      14021 E=     -399.2786213540 steps=  528 RMS= 0.99160E-03 Markov E=    -399.2787301     t=    51683.9
Qu      14022 E=     -391.0699140162 steps=  481 RMS= 0.96776E-03 Markov E=    -399.2786214     t=    51685.2
Qu      14023 E=     -399.2786287080 steps=  444 RMS= 0.96634E-03 Markov E=    -399.2786214     t=    51686.5
Qu      14024 E=     -398.0849382377 steps=  490 RMS= 0.98442E-03 Markov E=    -399.2786287     t=    51687.9
Qu      14025 E=     -395.5561025248 steps=  578 RMS= 0.86200E-03 Markov E=    -399.2786287     t=    51689.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14026  did not converge
Qu      14026 E=   748992.5844129997 steps= 7190 RMS= 0.15466E-01 Markov E=    -399.2786287     t=    51721.6
Qu      14027 E=     -389.4119958032 steps=  970 RMS= 0.83964E-03 Markov E=    -399.2786287     t=    51725.0
Qu      14028 E=     -395.1475594877 steps=  920 RMS= 0.92532E-03 Markov E=    -399.2786287     t=    51728.4
Qu      14029 E=     -392.9898130245 steps=  492 RMS= 0.89885E-03 Markov E=    -399.2786287     t=    51729.8
Qu      14030 E=     -399.0603249101 steps=  749 RMS= 0.89068E-03 Markov E=    -399.2786287     t=    51732.4
Qu      14031 E=     -387.1253936761 steps=  649 RMS= 0.95489E-03 Markov E=    -399.0603249     t=    51734.6
Qu      14032 E=     -393.4933941933 steps=  692 RMS= 0.85008E-03 Markov E=    -399.0603249     t=    51736.9
Qu      14033 E=     -395.3710065476 steps=  539 RMS= 0.99219E-03 Markov E=    -399.0603249     t=    51738.5
Qu      14034 E=     -396.4340795606 steps=  693 RMS= 0.90307E-03 Markov E=    -399.0603249     t=    51740.9
Qu      14035 E=     -399.1524311893 steps=  394 RMS= 0.84319E-03 Markov E=    -399.0603249     t=    51741.9
Qu      14036 E=     -387.2544983298 steps= 1148 RMS= 0.91879E-03 Markov E=    -399.1524312     t=    51745.9
Qu      14037 E=     -389.6270148015 steps=  851 RMS= 0.83342E-03 Markov E=    -399.1524312     t=    51748.8
WARNING - Quench   14038  did not converge
Qu      14038 E=   403326.0484102734 steps=10000 RMS= 0.52303E-01 Markov E=    -399.1524312     t=    51792.7
Qu      14039 E=     -399.1524341297 steps=  716 RMS= 0.85999E-03 Markov E=    -399.1524312     t=    51795.2
Qu      14040 E=     -388.6061017140 steps=  703 RMS= 0.99149E-03 Markov E=    -399.1524341     t=    51797.4
Qu      14041 E=     -394.0917000324 steps=  505 RMS= 0.94885E-03 Markov E=    -399.1524341     t=    51798.9
Qu      14042 E=     -392.3131039744 steps=  722 RMS= 0.57294E-03 Markov E=    -394.0917000     t=    51801.3
Qu      14043 E=     -399.1287835139 steps=  684 RMS= 0.79668E-03 Markov E=    -394.0917000     t=    51803.5
Qu      14044 E=     -399.3697342537 steps=  719 RMS= 0.96794E-03 Markov E=    -399.1287835     t=    51805.8
Qu      14045 E=     -398.0726902065 steps=  789 RMS= 0.88746E-03 Markov E=    -399.3697343     t=    51808.5
Qu      14046 E=     -394.9795478717 steps=  641 RMS= 0.80374E-03 Markov E=    -398.0726902     t=    51810.6
Qu      14047 E=     -400.8346798602 steps=  817 RMS= 0.72446E-03 Markov E=    -398.0726902     t=    51813.4
Qu      14048 E=     -401.2307630159 steps=  636 RMS= 0.89998E-03 Markov E=    -400.8346799     t=    51815.5
Qu      14049 E=     -394.9217964154 steps=  525 RMS= 0.98135E-03 Markov E=    -401.2307630     t=    51817.0
Qu      14050 E=     -393.7836863897 steps=  722 RMS= 0.99256E-03 Markov E=    -401.2307630     t=    51819.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      14051 E=     -389.7093383820 steps=  541 RMS= 0.97005E-03 Markov E=    -401.2307630     t=    51821.2
Qu      14052 E=     -373.9399711629 steps=  831 RMS= 0.97143E-03 Markov E=    -401.2307630     t=    51824.1
Qu      14053 E=     -399.7330510369 steps=  675 RMS= 0.70566E-03 Markov E=    -401.2307630     t=    51826.3
Qu      14054 E=     -395.1393853670 steps=  619 RMS= 0.99852E-03 Markov E=    -401.2307630     t=    51828.3
Qu      14055 E=     -396.2622269584 steps=  683 RMS= 0.80631E-03 Markov E=    -401.2307630     t=    51830.6
Qu      14056 E=     -402.7326224351 steps=  492 RMS= 0.82388E-03 Markov E=    -401.2307630     t=    51832.0
Qu      14057 E=     -401.7174376039 steps=  813 RMS= 0.87242E-03 Markov E=    -402.7326224     t=    51834.8
Qu      14058 E=     -396.1250904915 steps=  491 RMS= 0.97944E-03 Markov E=    -402.7326224     t=    51836.2
Qu      14059 E=     -400.8169976083 steps=  397 RMS= 0.77897E-03 Markov E=    -402.7326224     t=    51837.3
Qu      14060 E=     -402.3096321036 steps=  396 RMS= 0.85204E-03 Markov E=    -402.7326224     t=    51838.4
Qu      14061 E=     -395.5231314305 steps=  788 RMS= 0.83501E-03 Markov E=    -402.3096321     t=    51841.1
Qu      14062 E=     -402.3096504960 steps=  291 RMS= 0.89481E-03 Markov E=    -402.3096321     t=    51841.9
Qu      14063 E=     -401.7289448384 steps=  804 RMS= 0.73021E-03 Markov E=    -402.3096505     t=    51844.6
Qu      14064 E=     -402.3096139329 steps=  360 RMS= 0.91147E-03 Markov E=    -401.7289448     t=    51845.6
Qu      14065 E=     -400.8169663620 steps=  337 RMS= 0.89438E-03 Markov E=    -402.3096139     t=    51846.5
Qu      14066 E=     -399.4178099464 steps=  642 RMS= 0.87801E-03 Markov E=    -402.3096139     t=    51848.6
Qu      14067 E=     -383.4430579639 steps=  630 RMS= 0.91916E-03 Markov E=    -402.3096139     t=    51850.6
Qu      14068 E=     -399.0158757450 steps=  549 RMS= 0.99391E-03 Markov E=    -402.3096139     t=    51852.3
Qu      14069 E=   151245.4609966943 steps= 6079 RMS= 0.92321E-03 Markov E=    -402.3096139     t=    51878.2
Qu      14070 E=     -389.6794799076 steps=  477 RMS= 0.76745E-03 Markov E=    -402.3096139     t=    51879.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14071  did not converge
Qu      14071 E=   426801.5705646907 steps= 7268 RMS= 0.85303E-02 Markov E=    -402.3096139     t=    51911.7
Qu      14072 E=     -400.8169750992 steps=  415 RMS= 0.87363E-03 Markov E=    -402.3096139     t=    51912.9
Qu      14073 E=     -387.8963393562 steps=  500 RMS= 0.96955E-03 Markov E=    -400.8169751     t=    51914.4
Qu      14074 E=     2086.9970722855 steps=  847 RMS= 0.95611E-03 Markov E=    -400.8169751     t=    51917.4
Qu      14075 E=     -401.4221194928 steps=  657 RMS= 0.95678E-03 Markov E=    -400.8169751     t=    51919.6
Qu      14076 E=     -376.3226229789 steps=  693 RMS= 0.55386E-03 Markov E=    -401.4221195     t=    51921.9
Qu      14077 E=   149527.6581950924 steps= 4678 RMS= 0.92803E-03 Markov E=    -401.4221195     t=    51942.3
Qu      14078 E=     -401.4943632361 steps=  905 RMS= 0.97176E-03 Markov E=    -401.4221195     t=    51945.5
Qu      14079 E=     -391.6685349036 steps=  691 RMS= 0.91636E-03 Markov E=    -401.4943632     t=    51947.7
Qu      14080 E=     -401.4943676382 steps=  528 RMS= 0.89260E-03 Markov E=    -401.4943632     t=    51949.3
Qu      14081 E=     -385.3542695095 steps=  826 RMS= 0.80361E-03 Markov E=    -401.4943676     t=    51952.2
Qu      14082 E=     -395.6262715670 steps= 1308 RMS= 0.89456E-03 Markov E=    -401.4943676     t=    51957.2
Qu      14083 E=     -400.5461671353 steps=  686 RMS= 0.83624E-03 Markov E=    -401.4943676     t=    51959.5
Qu      14084 E=     -401.4943373203 steps=  358 RMS= 0.83774E-03 Markov E=    -401.4943676     t=    51960.5
Qu      14085 E=     -392.2608632110 steps=  647 RMS= 0.86934E-03 Markov E=    -401.4943373     t=    51962.6
Qu      14086 E=     -401.4952551284 steps=  581 RMS= 0.99117E-03 Markov E=    -401.4943373     t=    51964.4
Qu      14087 E=     -401.4945424801 steps=  497 RMS= 0.82442E-03 Markov E=    -401.4952551     t=    51965.9
Qu      14088 E=     -386.6197584026 steps=  793 RMS= 0.97979E-03 Markov E=    -401.4945425     t=    51968.6
Qu      14089 E=     -401.0213891297 steps=  519 RMS= 0.85313E-03 Markov E=    -401.4945425     t=    51970.2
WARNING - Quench   14090  did not converge
Qu      14090 E=   602995.8463010835 steps=10000 RMS= 0.89915     Markov E=    -401.0213891     t=    52014.4
Qu      14091 E=     -401.0213598013 steps=  543 RMS= 0.94601E-03 Markov E=    -401.0213891     t=    52016.1
WARNING - Quench   14092  did not converge
Qu      14092 E=   969134.4041409375 steps=10000 RMS=  2.6878     Markov E=    -401.0213598     t=    52059.1
Qu      14093 E=     -401.0213216218 steps=  419 RMS= 0.98711E-03 Markov E=    -401.0213598     t=    52060.2
Qu      14094 E=     -401.0213914132 steps=  453 RMS= 0.95744E-03 Markov E=    -401.0213216     t=    52061.5
Qu      14095 E=     -401.0213376182 steps=  336 RMS= 0.98871E-03 Markov E=    -401.0213914     t=    52062.4
Qu      14096 E=     -391.6761774860 steps=  956 RMS= 0.81454E-03 Markov E=    -401.0213376     t=    52065.7
Qu      14097 E=     -401.0213995341 steps=  545 RMS= 0.88292E-03 Markov E=    -401.0213376     t=    52067.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14098  did not converge
Qu      14098 E=     1591.1358778463 steps=  124 RMS=  29.038     Markov E=    -401.0213995     t=    52068.4
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle62.660 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      14099 E=     -400.9047050489 steps=  813 RMS= 0.88966E-03 Markov E=    -401.0213995     t=    52071.3
Qu      14100 E=     2990.1124014042 steps=  838 RMS= 0.96328E-03 Markov E=    -400.9047050     t=    52074.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      14101 E=     -393.1484227142 steps=  518 RMS= 0.85001E-03 Markov E=    -400.9047050     t=    52075.8
Qu      14102 E=     -389.5367909253 steps=  653 RMS= 0.98414E-03 Markov E=    -400.9047050     t=    52078.0
Qu      14103 E=     -391.7770353600 steps=  594 RMS= 0.70501E-03 Markov E=    -400.9047050     t=    52079.8
Qu      14104 E=     -400.0818908992 steps=  627 RMS= 0.77792E-03 Markov E=    -400.9047050     t=    52081.9
Qu      14105 E=     3268.9914588014 steps=  810 RMS= 0.88839E-03 Markov E=    -400.9047050     t=    52084.7
Qu      14106 E=     -391.8545096903 steps=  842 RMS= 0.87444E-03 Markov E=    -400.9047050     t=    52087.5
Qu      14107 E=     -401.0301383847 steps=  797 RMS= 0.78496E-03 Markov E=    -400.9047050     t=    52090.2
Qu      14108 E=     -400.0819054941 steps=  468 RMS= 0.99579E-03 Markov E=    -401.0301384     t=    52091.5
Qu      14109 E=     -391.7748981670 steps=  652 RMS= 0.95603E-03 Markov E=    -400.0819055     t=    52093.6
Qu      14110 E=     -391.6189552822 steps=  508 RMS= 0.78294E-03 Markov E=    -400.0819055     t=    52095.2
Qu      14111 E=     -372.6943729597 steps= 1154 RMS= 0.68961E-03 Markov E=    -400.0819055     t=    52099.4
Qu      14112 E=     -398.3838336964 steps=  803 RMS= 0.77696E-03 Markov E=    -400.0819055     t=    52102.1
Qu      14113 E=     -399.1590263156 steps=  502 RMS= 0.93998E-03 Markov E=    -398.3838337     t=    52103.6
Qu      14114 E=     -399.1589267645 steps=  483 RMS= 0.88499E-03 Markov E=    -399.1590263     t=    52105.0
Qu      14115 E=   154485.1929486560 steps= 4703 RMS= 0.96447E-03 Markov E=    -399.1589268     t=    52125.0
Qu      14116 E=     -399.6466990821 steps= 1267 RMS= 0.75378E-03 Markov E=    -399.1589268     t=    52129.8
Qu      14117 E=     -398.9929793805 steps=  905 RMS= 0.96389E-03 Markov E=    -399.6466991     t=    52132.9
Qu      14118 E=     -399.6200200326 steps=  492 RMS= 0.90719E-03 Markov E=    -398.9929794     t=    52134.3
Qu      14119 E=     -396.0792954487 steps=  778 RMS= 0.84516E-03 Markov E=    -399.6200200     t=    52137.0
Qu      14120 E=     -399.5060760060 steps=  729 RMS= 0.99555E-03 Markov E=    -396.0792954     t=    52139.4
Qu      14121 E=   152159.1843812740 steps= 4362 RMS= 0.88787E-03 Markov E=    -399.5060760     t=    52158.2
Qu      14122 E=     -386.3394672683 steps= 1075 RMS= 0.72098E-03 Markov E=    -399.5060760     t=    52162.1
Qu      14123 E=     -399.6200173214 steps=  726 RMS= 0.91227E-03 Markov E=    -399.5060760     t=    52164.6
Qu      14124 E=     -380.8844154275 steps=  407 RMS= 0.65135E-03 Markov E=    -399.6200173     t=    52165.7
Qu      14125 E=     -392.6351490525 steps=  716 RMS= 0.98128E-03 Markov E=    -399.6200173     t=    52168.2
Qu      14126 E=     -399.7005841674 steps=  828 RMS= 0.75740E-03 Markov E=    -399.6200173     t=    52171.0
Qu      14127 E=     -389.1023222198 steps=  629 RMS= 0.95323E-03 Markov E=    -399.7005842     t=    52173.0
Qu      14128 E=     -399.6462437637 steps=  404 RMS= 0.76536E-03 Markov E=    -399.7005842     t=    52174.1
Qu      14129 E=     -399.6466706073 steps=  565 RMS= 0.82056E-03 Markov E=    -399.6462438     t=    52175.8
Qu      14130 E=     -399.6466993830 steps= 1073 RMS= 0.89184E-03 Markov E=    -399.6466706     t=    52179.7
Qu      14131 E=     -394.4812661960 steps=  678 RMS= 0.82506E-03 Markov E=    -399.6466994     t=    52181.9
Qu      14132 E=     2989.1133689871 steps=  757 RMS= 0.98114E-03 Markov E=    -399.6466994     t=    52184.4
Qu      14133 E=     -399.3581517364 steps=  543 RMS= 0.88155E-03 Markov E=    -399.6466994     t=    52186.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14134  did not converge
Qu      14134 E=   600903.3872400328 steps= 8312 RMS= 0.11151E-01 Markov E=    -399.3581517     t=    52223.8
Qu      14135 E=     -399.3626609361 steps=  448 RMS= 0.82183E-03 Markov E=    -399.3581517     t=    52225.0
Qu      14136 E=     2978.3894754269 steps=  847 RMS= 0.82181E-03 Markov E=    -399.3626609     t=    52228.0
Qu      14137 E=     -399.6466986075 steps= 1001 RMS= 0.83216E-03 Markov E=    -399.3626609     t=    52231.7
Qu      14138 E=     -387.2919044995 steps= 1023 RMS= 0.98630E-03 Markov E=    -399.6466986     t=    52235.4
Qu      14139 E=     -388.9907069525 steps= 1228 RMS= 0.52222E-03 Markov E=    -399.6466986     t=    52239.9
Qu      14140 E=     -398.5496009933 steps=  553 RMS= 0.97460E-03 Markov E=    -399.6466986     t=    52241.7
Qu      14141 E=     -392.6861978304 steps=  625 RMS= 0.97670E-03 Markov E=    -398.5496010     t=    52243.7
Qu      14142 E=     -398.5496104849 steps=  730 RMS= 0.85726E-03 Markov E=    -398.5496010     t=    52246.2
Qu      14143 E=     2096.1732608344 steps=  862 RMS= 0.87417E-03 Markov E=    -398.5496105     t=    52249.2
Qu      14144 E=     -397.5806446754 steps=  536 RMS= 0.96977E-03 Markov E=    -398.5496105     t=    52250.8
Qu      14145 E=     -385.8505973343 steps=  895 RMS= 0.80116E-03 Markov E=    -397.5806447     t=    52254.0
Qu      14146 E=     -390.2897250658 steps=  914 RMS= 0.60434E-03 Markov E=    -397.5806447     t=    52257.3
Qu      14147 E=     -383.6862617013 steps=  593 RMS= 0.94515E-03 Markov E=    -397.5806447     t=    52259.2
Qu      14148 E=     -397.1541646974 steps=  949 RMS= 0.89190E-03 Markov E=    -397.5806447     t=    52262.6
Qu      14149 E=     -398.2643763908 steps=  577 RMS= 0.76999E-03 Markov E=    -397.1541647     t=    52264.4
Qu      14150 E=     -398.2643698782 steps=  432 RMS= 0.74526E-03 Markov E=    -398.2643764     t=    52265.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      14151 E=     -396.6983106834 steps=  897 RMS= 0.90197E-03 Markov E=    -398.2643699     t=    52268.7
Qu      14152 E=     -396.4920847721 steps=  542 RMS= 0.91235E-03 Markov E=    -398.2643699     t=    52270.4
Qu      14153 E=     -398.2680803212 steps=  722 RMS= 0.86623E-03 Markov E=    -398.2643699     t=    52272.8
WARNING - Quench   14154  did not converge
Qu      14154 E=   993040.1742115482 steps=10000 RMS=  3.3741     Markov E=    -398.2680803     t=    52315.8
Qu      14155 E=     -390.2591749148 steps=  460 RMS= 0.94885E-03 Markov E=    -398.2680803     t=    52317.0
Qu      14156 E=     -392.5858843211 steps=  945 RMS= 0.99037E-03 Markov E=    -398.2680803     t=    52320.5
Qu      14157 E=     -397.1638081240 steps=  409 RMS= 0.93421E-03 Markov E=    -398.2680803     t=    52321.6
Qu      14158 E=     -392.1441456187 steps=  697 RMS= 0.93109E-03 Markov E=    -397.1638081     t=    52324.0
Qu      14159 E=     2093.6483343069 steps=  763 RMS= 0.95749E-03 Markov E=    -397.1638081     t=    52326.6
Qu      14160 E=   147683.2102424581 steps= 4300 RMS= 0.88350E-03 Markov E=    -397.1638081     t=    52344.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14161  did not converge
Qu      14161 E=     -395.7621437549 steps=  993 RMS= 0.18952E-01 Markov E=    -397.1638081     t=    52348.6
Qu      14162 E=     -391.3356841523 steps=  646 RMS= 0.98656E-03 Markov E=    -397.1638081     t=    52350.7
Qu      14163 E=     -398.1352241063 steps=  480 RMS= 0.92886E-03 Markov E=    -397.1638081     t=    52352.1
Qu      14164 E=     -389.4801728211 steps=  770 RMS= 0.71417E-03 Markov E=    -398.1352241     t=    52354.8
WARNING - Quench   14165  did not converge
Qu      14165 E=  1799167.2312505800 steps=10000 RMS=  4.2312     Markov E=    -398.1352241     t=    52398.5
Qu      14166 E=     -386.0669887404 steps=  612 RMS= 0.73560E-03 Markov E=    -398.1352241     t=    52400.4
Qu      14167 E=     -397.9375445907 steps=  665 RMS= 0.76343E-03 Markov E=    -398.1352241     t=    52402.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14168  did not converge
Qu      14168 E=   972647.1929852701 steps= 8324 RMS= 0.41592E-02 Markov E=    -397.9375446     t=    52439.1
Qu      14169 E=     -398.1353021246 steps=  544 RMS= 0.95905E-03 Markov E=    -397.9375446     t=    52440.8
Qu      14170 E=     2970.3802609244 steps=  863 RMS= 0.75199E-03 Markov E=    -398.1353021     t=    52443.8
Qu      14171 E=     1927.6395407982 steps=  739 RMS= 0.93869E-03 Markov E=    -398.1353021     t=    52446.3
Qu      14172 E=     -397.5806281075 steps=  446 RMS= 0.88978E-03 Markov E=    -398.1353021     t=    52447.6
Qu      14173 E=     -396.6363910663 steps=  784 RMS= 0.96637E-03 Markov E=    -398.1353021     t=    52450.2
Qu      14174 E=     -397.6957121733 steps=  397 RMS= 0.93502E-03 Markov E=    -398.1353021     t=    52451.3
Qu      14175 E=     -392.1249545077 steps=  741 RMS= 0.91928E-03 Markov E=    -397.6957122     t=    52453.8
Qu      14176 E=     -393.3681615838 steps=  800 RMS= 0.82981E-03 Markov E=    -397.6957122     t=    52456.5
Qu      14177 E=     -398.1459819227 steps=  675 RMS= 0.87183E-03 Markov E=    -397.6957122     t=    52458.8
Qu      14178 E=     -384.9905084369 steps=  554 RMS= 0.77966E-03 Markov E=    -398.1459819     t=    52460.5
Qu      14179 E=     -395.6269767095 steps=  713 RMS= 0.87907E-03 Markov E=    -398.1459819     t=    52462.8
Qu      14180 E=     -397.0375101577 steps=  698 RMS= 0.89886E-03 Markov E=    -395.6269767     t=    52465.1
Qu      14181 E=     -397.0374502364 steps=  611 RMS= 0.82958E-03 Markov E=    -397.0375102     t=    52467.1
Qu      14182 E=     -369.6801653574 steps=  945 RMS= 0.77483E-03 Markov E=    -397.0374502     t=    52470.6
WARNING - Quench   14183  did not converge
Qu      14183 E=  2656471.8821473640 steps=10000 RMS= 0.84310     Markov E=    -397.0374502     t=    52523.3
Qu      14184 E=     -397.0376750198 steps=  513 RMS= 0.97134E-03 Markov E=    -397.0374502     t=    52525.1
Qu      14185 E=     3280.6873504154 steps=  962 RMS= 0.85266E-03 Markov E=    -397.0376750     t=    52529.4
Qu      14186 E=     -382.4882645010 steps=  807 RMS= 0.99990E-03 Markov E=    -397.0376750     t=    52532.7
Qu      14187 E=     -397.4963195996 steps=  664 RMS= 0.79685E-03 Markov E=    -397.0376750     t=    52535.4
Qu      14188 E=     -388.8932431781 steps=  705 RMS= 0.86271E-03 Markov E=    -397.4963196     t=    52538.3
Qu      14189 E=     -396.9779934149 steps=  846 RMS= 0.97359E-03 Markov E=    -397.4963196     t=    52541.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14190  did not converge
Qu      14190 E=  1050708.2899986100 steps= 7711 RMS= 0.81327E-02 Markov E=    -396.9779934     t=    52586.4
Qu      14191 E=     -397.4962959652 steps=  608 RMS= 0.81472E-03 Markov E=    -396.9779934     t=    52588.7
Qu      14192 E=     -397.4962929398 steps=  435 RMS= 0.78379E-03 Markov E=    -397.4962960     t=    52590.1
Qu      14193 E=     -397.4962695929 steps=  394 RMS= 0.99399E-03 Markov E=    -397.4962929     t=    52591.3
Qu      14194 E=     2103.9344750585 steps=  829 RMS= 0.93351E-03 Markov E=    -397.4962696     t=    52594.6
Qu      14195 E=     -397.4989458711 steps=  615 RMS= 0.92442E-03 Markov E=    -397.4962696     t=    52597.0
Qu      14196 E=     -398.1389057177 steps=  808 RMS= 0.99477E-03 Markov E=    -397.4989459     t=    52600.3
Qu      14197 E=     -396.4924573195 steps=  752 RMS= 0.75487E-03 Markov E=    -398.1389057     t=    52603.5
Qu      14198 E=     -397.6495271142 steps=  886 RMS= 0.57888E-03 Markov E=    -398.1389057     t=    52607.5
Qu      14199 E=     -391.2717069517 steps= 1058 RMS= 0.71456E-03 Markov E=    -397.6495271     t=    52612.2
Qu      14200 E=     -397.4307260217 steps=  956 RMS= 0.91627E-03 Markov E=    -397.6495271     t=    52616.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      14201 E=     -394.2562460206 steps=  933 RMS= 0.72089E-03 Markov E=    -397.6495271     t=    52620.7
Qu      14202 E=     -376.0862893327 steps=  736 RMS= 0.89306E-03 Markov E=    -397.6495271     t=    52623.8
Qu      14203 E=     2975.1100555363 steps=  834 RMS= 0.99662E-03 Markov E=    -397.6495271     t=    52627.4
Qu      14204 E=     -382.7981889042 steps=  821 RMS= 0.85433E-03 Markov E=    -397.6495271     t=    52630.9
Qu      14205 E=     -396.4927742283 steps=  455 RMS= 0.90863E-03 Markov E=    -397.6495271     t=    52632.3
Qu      14206 E=     -397.9588686507 steps=  878 RMS= 0.72848E-03 Markov E=    -397.6495271     t=    52636.2
Qu      14207 E=     -395.7566625595 steps=  438 RMS= 0.87507E-03 Markov E=    -397.9588687     t=    52637.6
Qu      14208 E=     -387.5208065341 steps= 1127 RMS= 0.57871E-03 Markov E=    -397.9588687     t=    52643.0
Qu      14209 E=     -378.1508936414 steps= 1326 RMS= 0.83514E-03 Markov E=    -397.9588687     t=    52649.4
Qu      14210 E=     -396.4928633809 steps= 1045 RMS= 0.95429E-03 Markov E=    -397.9588687     t=    52654.2
Qu      14211 E=     -397.9449467858 steps=  333 RMS= 0.95502E-03 Markov E=    -397.9588687     t=    52655.2
Qu      14212 E=     -393.6522568914 steps=  964 RMS= 0.96348E-03 Markov E=    -397.9449468     t=    52659.4
Qu      14213 E=     -385.9424443182 steps=  659 RMS= 0.70520E-03 Markov E=    -397.9449468     t=    52662.1
Qu      14214 E=     -385.3654876396 steps=  579 RMS= 0.96704E-03 Markov E=    -397.9449468     t=    52664.2
Qu      14215 E=     -399.8788594684 steps=  932 RMS= 0.70503E-03 Markov E=    -397.9449468     t=    52668.4
Qu      14216 E=     -403.0582954207 steps=  765 RMS= 0.94922E-03 Markov E=    -399.8788595     t=    52671.6
Qu      14217 E=     -378.1092512318 steps=  788 RMS= 0.69201E-03 Markov E=    -403.0582954     t=    52675.0
Qu      14218 E=     -383.5399762471 steps=  808 RMS= 0.76963E-03 Markov E=    -403.0582954     t=    52678.5
Qu      14219 E=     -396.0456540354 steps=  509 RMS= 0.90868E-03 Markov E=    -403.0582954     t=    52680.2
Qu      14220 E=     -397.1564513037 steps=  719 RMS= 0.80252E-03 Markov E=    -403.0582954     t=    52683.2
Qu      14221 E=     -392.6025141043 steps=  809 RMS= 0.60667E-03 Markov E=    -403.0582954     t=    52686.6
Qu      14222 E=     -390.9663011939 steps=  813 RMS= 0.85067E-03 Markov E=    -403.0582954     t=    52689.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14223  did not converge
Qu      14223 E=     -388.9585572527 steps=  995 RMS= 0.60411E-01 Markov E=    -403.0582954     t=    52694.5
Qu      14224 E=     -364.2073226418 steps=  950 RMS= 0.82153E-03 Markov E=    -403.0582954     t=    52698.7
Qu      14225 E=     -391.1415241237 steps=  721 RMS= 0.94710E-03 Markov E=    -403.0582954     t=    52701.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14226  did not converge
Qu      14226 E=   560858.8860739868 steps= 7689 RMS= 0.72773E-02 Markov E=    -403.0582954     t=    52744.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14227  did not converge
Qu      14227 E=     -386.6441125734 steps=  997 RMS=  1.6017     Markov E=    -403.0582954     t=    52749.2
Qu      14228 E=     -387.3815631792 steps=  818 RMS= 0.45422E-03 Markov E=    -403.0582954     t=    52752.6
Qu      14229 E=     -387.8420890098 steps=  792 RMS= 0.49299E-03 Markov E=    -403.0582954     t=    52755.9
Qu      14230 E=     -397.1564470439 steps=  620 RMS= 0.61123E-03 Markov E=    -403.0582954     t=    52758.2
Qu      14231 E=     -389.7151337855 steps=  601 RMS= 0.83007E-03 Markov E=    -403.0582954     t=    52760.5
Qu      14232 E=     -391.2046522251 steps=  783 RMS= 0.76547E-03 Markov E=    -403.0582954     t=    52763.7
Qu      14233 E=     3295.8636948008 steps=  962 RMS= 0.98122E-03 Markov E=    -403.0582954     t=    52768.0
Qu      14234 E=     -396.4364809841 steps=  643 RMS= 0.93960E-03 Markov E=    -403.0582954     t=    52770.4
Qu      14235 E=     -389.4828120136 steps=  814 RMS= 0.90266E-03 Markov E=    -403.0582954     t=    52773.9
Qu      14236 E=     -388.8157437087 steps=  845 RMS= 0.72366E-03 Markov E=    -403.0582954     t=    52777.2
Qu      14237 E=     3284.3847795858 steps=  883 RMS= 0.88001E-03 Markov E=    -403.0582954     t=    52781.0
Qu      14238 E=     -389.9194326966 steps=  704 RMS= 0.84984E-03 Markov E=    -403.0582954     t=    52783.9
Qu      14239 E=     -392.8109638274 steps= 1178 RMS= 0.70870E-03 Markov E=    -403.0582954     t=    52789.2
Qu      14240 E=     -379.2153176366 steps=  668 RMS= 0.66815E-03 Markov E=    -403.0582954     t=    52791.8
Qu      14241 E=     -383.4017568087 steps=  831 RMS= 0.89331E-03 Markov E=    -403.0582954     t=    52795.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14242  did not converge
Qu      14242 E=   148771.2297814710 steps= 5124 RMS= 0.54845E-02 Markov E=    -403.0582954     t=    52823.2
Qu      14243 E=     -391.5028569960 steps=  538 RMS= 0.93273E-03 Markov E=    -403.0582954     t=    52825.2
Qu      14244 E=     -392.8109252475 steps=  674 RMS= 0.77550E-03 Markov E=    -403.0582954     t=    52827.9
Qu      14245 E=     -393.2828063020 steps=  497 RMS= 0.94165E-03 Markov E=    -403.0582954     t=    52829.6
Qu      14246 E=     -393.6923878683 steps=  720 RMS= 0.70724E-03 Markov E=    -403.0582954     t=    52832.7
Qu      14247 E=     -367.1791793508 steps=  709 RMS= 0.76537E-03 Markov E=    -403.0582954     t=    52835.6
Qu      14248 E=     -400.4193824025 steps=  485 RMS= 0.68814E-03 Markov E=    -403.0582954     t=    52837.3
Qu      14249 E=     -397.5414464490 steps=  584 RMS= 0.63982E-03 Markov E=    -403.0582954     t=    52839.5
Qu      14250 E=     -382.7395952863 steps= 1233 RMS= 0.72148E-03 Markov E=    -403.0582954     t=    52845.2
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      14251 E=     -389.0755007062 steps=  686 RMS= 0.89121E-03 Markov E=    -403.0582954     t=    52848.0
Qu      14252 E=     -390.5080667693 steps=  774 RMS= 0.71665E-03 Markov E=    -403.0582954     t=    52851.2
Qu      14253 E=     -396.8700677443 steps=  432 RMS= 0.98651E-03 Markov E=    -403.0582954     t=    52852.6
Qu      14254 E=     -392.5391282663 steps=  685 RMS= 0.91768E-03 Markov E=    -403.0582954     t=    52855.4
Qu      14255 E=     2994.0953119881 steps=  925 RMS= 0.74223E-03 Markov E=    -403.0582954     t=    52859.5
Qu      14256 E=     -391.0873819044 steps=  616 RMS= 0.85021E-03 Markov E=    -403.0582954     t=    52861.9
Qu      14257 E=     -394.3670200237 steps=  904 RMS= 0.74181E-03 Markov E=    -403.0582954     t=    52865.7
Qu      14258 E=     -391.5029547485 steps=  512 RMS= 0.96650E-03 Markov E=    -403.0582954     t=    52867.5
Qu      14259 E=     -382.5418763261 steps=  722 RMS= 0.91906E-03 Markov E=    -403.0582954     t=    52870.3
Qu      14260 E=     1186.7528280636 steps=  788 RMS= 0.92067E-03 Markov E=    -403.0582954     t=    52873.7
Qu      14261 E=     -375.3513603252 steps=  699 RMS= 0.89125E-03 Markov E=    -403.0582954     t=    52876.5
Qu      14262 E=     -375.7000898431 steps=  772 RMS= 0.79255E-03 Markov E=    -403.0582954     t=    52879.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14263  did not converge
Qu      14263 E=     -397.4681931501 steps=  987 RMS= 0.11446     Markov E=    -403.0582954     t=    52884.3
Qu      14264 E=     -397.1563239581 steps=  409 RMS= 0.98568E-03 Markov E=    -403.0582954     t=    52885.6
Qu      14265 E=     -391.4403055805 steps=  603 RMS= 0.78895E-03 Markov E=    -403.0582954     t=    52887.9
Qu      14266 E=     -392.6542726781 steps=  778 RMS= 0.95851E-03 Markov E=    -403.0582954     t=    52891.2
Qu      14267 E=     -391.9788284622 steps=  927 RMS= 0.76434E-03 Markov E=    -403.0582954     t=    52895.2
Qu      14268 E=     -403.0583023117 steps=  425 RMS= 0.63507E-03 Markov E=    -403.0582954     t=    52896.6
Qu      14269 E=     -403.0586513668 steps=  839 RMS= 0.79169E-03 Markov E=    -403.0583023     t=    52900.2
Qu      14270 E=     -403.0582058202 steps=  464 RMS= 0.89459E-03 Markov E=    -403.0586514     t=    52901.7
Qu      14271 E=   148954.7783378362 steps= 4957 RMS= 0.98305E-03 Markov E=    -403.0582058     t=    52928.9
Qu      14272 E=     -401.3279536398 steps=  869 RMS= 0.73369E-03 Markov E=    -403.0582058     t=    52932.6
Qu      14273 E=     -403.0583011992 steps=  490 RMS= 0.93073E-03 Markov E=    -403.0582058     t=    52934.3
Qu      14274 E=     -390.5732464761 steps=  667 RMS= 0.88241E-03 Markov E=    -403.0583012     t=    52937.0
Qu      14275 E=     -396.7528704845 steps=  560 RMS= 0.97437E-03 Markov E=    -403.0583012     t=    52939.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14276  did not converge
Qu      14276 E=     -389.8595431393 steps=  995 RMS=  153.64     Markov E=    -403.0583012     t=    52943.5
Qu      14277 E=     -392.6683148967 steps=  697 RMS= 0.81090E-03 Markov E=    -403.0583012     t=    52946.3
Qu      14278 E=     -395.2058756892 steps=  525 RMS= 0.80494E-03 Markov E=    -403.0583012     t=    52948.3
Qu      14279 E=     -390.7644764090 steps=  727 RMS= 0.74540E-03 Markov E=    -403.0583012     t=    52951.3
Qu      14280 E=     -373.7992423301 steps=  835 RMS= 0.74881E-03 Markov E=    -403.0583012     t=    52954.9
Qu      14281 E=     -391.1986058536 steps=  849 RMS= 0.81821E-03 Markov E=    -403.0583012     t=    52958.5
Qu      14282 E=     -386.3449781234 steps=  758 RMS= 0.90842E-03 Markov E=    -403.0583012     t=    52961.6
Qu      14283 E=     -392.6300422921 steps=  729 RMS= 0.80947E-03 Markov E=    -403.0583012     t=    52964.7
Qu      14284 E=     -388.0224120360 steps=  913 RMS= 0.93883E-03 Markov E=    -403.0583012     t=    52968.6
Qu      14285 E=     -383.7571264654 steps=  886 RMS= 0.70842E-03 Markov E=    -403.0583012     t=    52972.4
Qu      14286 E=     -399.8465006735 steps=  485 RMS= 0.73730E-03 Markov E=    -403.0583012     t=    52974.0
Qu      14287 E=     -397.3638034355 steps=  736 RMS= 0.76460E-03 Markov E=    -403.0583012     t=    52977.1
Qu      14288 E=     -392.8109094534 steps=  657 RMS= 0.87115E-03 Markov E=    -403.0583012     t=    52979.7
Qu      14289 E=     -390.8245964217 steps=  953 RMS= 0.80454E-03 Markov E=    -403.0583012     t=    52983.7
Qu      14290 E=     -403.0582853971 steps=  500 RMS= 0.91168E-03 Markov E=    -403.0583012     t=    52985.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14291  did not converge
Qu      14291 E=     -388.9596329746 steps=  996 RMS= 0.22606     Markov E=    -403.0582854     t=    52989.8
Qu      14292 E=     -393.4118143481 steps=  854 RMS= 0.94265E-03 Markov E=    -403.0582854     t=    52993.4
Qu      14293 E=     -390.3205519492 steps=  957 RMS= 0.93723E-03 Markov E=    -403.0582854     t=    52997.6
Qu      14294 E=     -403.4189819066 steps=  345 RMS= 0.85972E-03 Markov E=    -403.0582854     t=    52998.5
Qu      14295 E=     -392.7655018812 steps=  663 RMS= 0.89162E-03 Markov E=    -403.4189819     t=    53001.1
Qu      14296 E=     -391.3198423320 steps=  988 RMS= 0.74608E-03 Markov E=    -403.4189819     t=    53005.6
Qu      14297 E=     -404.2529966780 steps=  504 RMS= 0.81895E-03 Markov E=    -403.4189819     t=    53007.3
Qu      14298 E=     -400.8683004262 steps=  938 RMS= 0.82048E-03 Markov E=    -404.2529967     t=    53011.6
Qu      14299 E=     -399.6314804907 steps= 1194 RMS= 0.98804E-03 Markov E=    -404.2529967     t=    53017.2
Qu      14300 E=     -363.9976633979 steps=  769 RMS= 0.74110E-03 Markov E=    -404.2529967     t=    53020.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
WARNING - Quench   14301  did not converge
Qu      14301 E=  1069296.4140721650 steps=10000 RMS=  1.7278     Markov E=    -404.2529967     t=    53077.2
Qu      14302 E=     -395.5820583554 steps=  480 RMS= 0.98596E-03 Markov E=    -404.2529967     t=    53078.8
Qu      14303 E=     -384.5263388904 steps=  845 RMS= 0.51653E-03 Markov E=    -404.2529967     t=    53082.3
Qu      14304 E=     -381.0967067287 steps=  824 RMS= 0.75777E-03 Markov E=    -404.2529967     t=    53085.7
Qu      14305 E=     -389.6388245956 steps=  814 RMS= 0.83139E-03 Markov E=    -404.2529967     t=    53089.2
Qu      14306 E=     2991.0921343983 steps=  723 RMS= 0.90459E-03 Markov E=    -404.2529967     t=    53092.1
Qu      14307 E=     -394.2212068456 steps=  862 RMS= 0.84538E-03 Markov E=    -404.2529967     t=    53095.9
Qu      14308 E=     -395.9100907170 steps=  735 RMS= 0.95663E-03 Markov E=    -404.2529967     t=    53098.8
Qu      14309 E=     -397.8870205775 steps=  480 RMS= 0.75922E-03 Markov E=    -404.2529967     t=    53100.4
Qu      14310 E=     -391.9680342382 steps=  746 RMS= 0.66786E-03 Markov E=    -404.2529967     t=    53103.5
Qu      14311 E=     -388.0793848252 steps=  777 RMS= 0.62612E-03 Markov E=    -404.2529967     t=    53106.6
Qu      14312 E=     -394.2212736574 steps=  686 RMS= 0.71804E-03 Markov E=    -404.2529967     t=    53109.4
Qu      14313 E=     -404.2530055745 steps=  608 RMS= 0.68741E-03 Markov E=    -404.2529967     t=    53111.7
Qu      14314 E=     -378.8431935440 steps=  950 RMS= 0.82344E-03 Markov E=    -404.2530056     t=    53115.9
Qu      14315 E=     -394.5540584240 steps=  383 RMS= 0.93048E-03 Markov E=    -404.2530056     t=    53117.1
Qu      14316 E=     -400.2972272891 steps=  739 RMS= 0.99616E-03 Markov E=    -404.2530056     t=    53120.1
Qu      14317 E=     -391.7298004654 steps=  877 RMS= 0.66941E-03 Markov E=    -404.2530056     t=    53124.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14318  did not converge
Qu      14318 E=   553043.0585716297 steps= 5387 RMS= 0.10755E-01 Markov E=    -404.2530056     t=    53155.1
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      14319 E=     -392.6483297562 steps=  901 RMS= 0.98844E-03 Markov E=    -404.2530056     t=    53159.0
Qu      14320 E=     -389.6388677363 steps=  818 RMS= 0.97318E-03 Markov E=    -404.2530056     t=    53162.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14321  did not converge
Qu      14321 E=     -387.2204810317 steps=  975 RMS=  45.252     Markov E=    -404.2530056     t=    53166.7
Qu      14322 E=     -404.3549645218 steps=  756 RMS= 0.62148E-03 Markov E=    -404.2530056     t=    53169.8
Qu      14323 E=     -394.2212578528 steps=  819 RMS= 0.65661E-03 Markov E=    -404.3549645     t=    53173.4
Qu      14324 E=     -354.1829214634 steps= 1135 RMS= 0.98657E-03 Markov E=    -404.3549645     t=    53178.5
Qu      14325 E=     -404.2529935421 steps=  737 RMS= 0.86982E-03 Markov E=    -404.3549645     t=    53181.6
Qu      14326 E=     -393.9398804406 steps=  816 RMS= 0.96361E-03 Markov E=    -404.2529935     t=    53185.0
Qu      14327 E=     -395.1991617817 steps=  594 RMS= 0.92604E-03 Markov E=    -404.2529935     t=    53187.2
Qu      14328 E=     -404.2964774625 steps=  877 RMS= 0.79586E-03 Markov E=    -404.2529935     t=    53191.0
Qu      14329 E=     -391.7424932790 steps=  781 RMS= 0.96129E-03 Markov E=    -404.2964775     t=    53194.1
Qu      14330 E=     -395.6805520148 steps=  453 RMS= 0.73328E-03 Markov E=    -404.2964775     t=    53195.6
Qu      14331 E=     -380.9078382562 steps=  802 RMS= 0.83893E-03 Markov E=    -404.2964775     t=    53199.0
Qu      14332 E=     -376.6445869111 steps=  707 RMS= 0.94102E-03 Markov E=    -404.2964775     t=    53201.8
Qu      14333 E=     3273.6434426147 steps= 1211 RMS= 0.65860E-03 Markov E=    -404.2964775     t=    53207.7
Qu      14334 E=     -390.2334405057 steps= 1020 RMS= 0.78055E-03 Markov E=    -404.2964775     t=    53212.3
Qu      14335 E=     -390.9404229575 steps=  480 RMS= 0.91885E-03 Markov E=    -404.2964775     t=    53213.9
Qu      14336 E=     -399.3448008874 steps=  666 RMS= 0.96094E-03 Markov E=    -404.2964775     t=    53216.6
Qu      14337 E=     -395.0173654885 steps=  567 RMS= 0.94001E-03 Markov E=    -404.2964775     t=    53218.8
Qu      14338 E=     -393.8176958916 steps=  668 RMS= 0.74300E-03 Markov E=    -404.2964775     t=    53221.5
Qu      14339 E=     -387.3016575860 steps=  581 RMS= 0.95548E-03 Markov E=    -404.2964775     t=    53223.7
Qu      14340 E=     4459.3041216603 steps= 1382 RMS= 0.58175E-03 Markov E=    -404.2964775     t=    53230.4
Qu      14341 E=     -402.3245770720 steps=  483 RMS= 0.92144E-03 Markov E=    -404.2964775     t=    53232.1
Qu      14342 E=     -394.5150341086 steps= 1103 RMS= 0.98844E-03 Markov E=    -402.3245771     t=    53236.9
Qu      14343 E=     -398.6400162127 steps=  571 RMS= 0.81820E-03 Markov E=    -402.3245771     t=    53239.1
Qu      14344 E=     -396.3456988087 steps=  961 RMS= 0.98756E-03 Markov E=    -398.6400162     t=    53243.3
Qu      14345 E=     -393.8728023111 steps=  954 RMS= 0.49575E-03 Markov E=    -396.3456988     t=    53247.3
Qu      14346 E=     -396.9143272952 steps=  911 RMS= 0.91962E-03 Markov E=    -396.3456988     t=    53251.2
Qu      14347 E=     -389.5618050193 steps=  635 RMS= 0.50881E-03 Markov E=    -396.9143273     t=    53253.6
Qu      14348 E=     -397.1328247156 steps=  476 RMS= 0.93958E-03 Markov E=    -396.9143273     t=    53255.2
Qu      14349 E=     -382.1632314613 steps=  658 RMS= 0.86673E-03 Markov E=    -397.1328247     t=    53257.8
Qu      14350 E=     -397.5161126330 steps=  754 RMS= 0.94157E-03 Markov E=    -397.1328247     t=    53261.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      14351 E=     -397.5161160610 steps=  427 RMS= 0.89995E-03 Markov E=    -397.5161126     t=    53262.4
Qu      14352 E=     -397.5161563070 steps=  448 RMS= 0.73240E-03 Markov E=    -397.5161161     t=    53263.9
Qu      14353 E=     -393.3827119644 steps=  861 RMS= 0.64719E-03 Markov E=    -397.5161563     t=    53267.6
Qu      14354 E=     -398.6974428096 steps=  510 RMS= 0.80807E-03 Markov E=    -397.5161563     t=    53269.4
Qu      14355 E=     -397.7131859023 steps=  872 RMS= 0.68506E-03 Markov E=    -398.6974428     t=    53273.3
Qu      14356 E=     -394.2285826320 steps=  752 RMS= 0.78090E-03 Markov E=    -397.7131859     t=    53276.4
WARNING - Quench   14357  did not converge
Qu      14357 E=  1342239.6326510720 steps=10000 RMS=  2.8717     Markov E=    -397.7131859     t=    53332.0
Qu      14358 E=     -395.9679840985 steps=  494 RMS= 0.94809E-03 Markov E=    -397.7131859     t=    53333.7
Qu      14359 E=     -395.9679809611 steps=  447 RMS= 0.78787E-03 Markov E=    -395.9679841     t=    53335.2
Qu      14360 E=     -395.9679955416 steps=  585 RMS= 0.81434E-03 Markov E=    -395.9679810     t=    53337.4
Qu      14361 E=     -390.1076992221 steps=  719 RMS= 0.72581E-03 Markov E=    -395.9679955     t=    53340.3
Qu      14362 E=     -396.9358631250 steps=  480 RMS= 0.96228E-03 Markov E=    -395.9679955     t=    53342.0
WARNING - Quench   14363  did not converge
Qu      14363 E=  2799079.4785783100 steps=10000 RMS=  1.2809     Markov E=    -396.9358631     t=    53397.6
Qu      14364 E=     3282.3403454442 steps=  871 RMS= 0.95897E-03 Markov E=    -396.9358631     t=    53401.3
Qu      14365 E=     -392.6728947331 steps=  869 RMS= 0.63535E-03 Markov E=    -396.9358631     t=    53404.9
Qu      14366 E=     -396.9359128170 steps=  325 RMS= 0.98243E-03 Markov E=    -396.9358631     t=    53405.8
WARNING - Quench   14367  did not converge
Qu      14367 E=  1338451.1841984150 steps=10000 RMS=  3.4281     Markov E=    -396.9359128     t=    53461.2
Qu      14368 E=     -395.5531768880 steps=  799 RMS= 0.87701E-03 Markov E=    -396.9359128     t=    53464.7
Qu      14369 E=     -393.3681819291 steps=  792 RMS= 0.91407E-03 Markov E=    -396.9359128     t=    53468.0
Qu      14370 E=     -396.9360381781 steps=  632 RMS= 0.76585E-03 Markov E=    -396.9359128     t=    53470.5
Qu      14371 E=     1675.8820078339 steps=  917 RMS= 0.54627E-03 Markov E=    -396.9360382     t=    53474.5
Qu      14372 E=     -396.9404850952 steps=  709 RMS= 0.74612E-03 Markov E=    -396.9360382     t=    53477.4
Qu      14373 E=     2111.3120829267 steps=  543 RMS= 0.98442E-03 Markov E=    -396.9404851     t=    53479.4
Qu      14374 E=     -396.9405483063 steps=  514 RMS= 0.83462E-03 Markov E=    -396.9404851     t=    53481.2
Qu      14375 E=     -395.7527598113 steps= 1178 RMS= 0.86177E-03 Markov E=    -396.9405483     t=    53486.7
Qu      14376 E=     -396.9405125277 steps=  564 RMS= 0.99501E-03 Markov E=    -396.9405483     t=    53488.8
Qu      14377 E=     -392.4255937194 steps=  440 RMS= 0.89675E-03 Markov E=    -396.9405125     t=    53490.3
Qu      14378 E=     -396.6704061425 steps=  775 RMS= 0.88172E-03 Markov E=    -396.9405125     t=    53493.5
Qu      14379 E=     -396.9894848275 steps=  880 RMS= 0.87954E-03 Markov E=    -396.9405125     t=    53497.4
Qu      14380 E=     -390.5159774268 steps=  639 RMS= 0.94595E-03 Markov E=    -396.9894848     t=    53499.8
Qu      14381 E=     -396.7860484791 steps=  888 RMS= 0.96970E-03 Markov E=    -396.9894848     t=    53503.6
Qu      14382 E=     -398.6660619909 steps=  704 RMS= 0.94165E-03 Markov E=    -396.7860485     t=    53506.4
WARNING - Quench   14383  did not converge
Qu      14383 E=   402456.9536816824 steps=10000 RMS=  1.5721     Markov E=    -398.6660620     t=    53562.0
Qu      14384 E=     -398.6988994628 steps=  794 RMS= 0.62150E-03 Markov E=    -398.6660620     t=    53565.5
Qu      14385 E=     -397.9340149244 steps=  812 RMS= 0.90140E-03 Markov E=    -398.6988995     t=    53568.8
Qu      14386 E=     -398.3257906496 steps=  507 RMS= 0.95499E-03 Markov E=    -398.6988995     t=    53570.5
Qu      14387 E=     -398.3258118489 steps=  395 RMS= 0.87465E-03 Markov E=    -398.3257906     t=    53571.7
Qu      14388 E=     -399.5107121033 steps=  748 RMS= 0.82529E-03 Markov E=    -398.3258118     t=    53574.8
Qu      14389 E=     -399.4238908386 steps=  564 RMS= 0.94113E-03 Markov E=    -399.5107121     t=    53576.9
Qu      14390 E=     -395.1065074233 steps=  800 RMS= 0.95252E-03 Markov E=    -399.4238908     t=    53580.2
Qu      14391 E=     -399.4238478118 steps=  425 RMS= 0.89596E-03 Markov E=    -399.4238908     t=    53581.6
Qu      14392 E=     -399.4238342192 steps=  454 RMS= 0.97601E-03 Markov E=    -399.4238478     t=    53583.1
Qu      14393 E=     -399.4238665091 steps=  418 RMS= 0.97708E-03 Markov E=    -399.4238342     t=    53584.4
Qu      14394 E=     3328.2439458985 steps=  727 RMS= 0.81966E-03 Markov E=    -399.4238665     t=    53587.4
Qu      14395 E=     -399.4238598187 steps=  626 RMS= 0.91571E-03 Markov E=    -399.4238665     t=    53589.8
Qu      14396 E=     2994.6267673696 steps=  970 RMS= 0.72971E-03 Markov E=    -399.4238598     t=    53594.2
Qu      14397 E=     -398.9254657113 steps=  661 RMS= 0.93281E-03 Markov E=    -399.4238598     t=    53596.8
Qu      14398 E=     -398.7365802666 steps=  382 RMS= 0.90189E-03 Markov E=    -398.9254657     t=    53598.0
Qu      14399 E=     -393.1681494287 steps=  677 RMS= 0.42904E-03 Markov E=    -398.7365803     t=    53600.7
Qu      14400 E=     -399.3653108395 steps=  729 RMS= 0.85209E-03 Markov E=    -398.7365803     t=    53603.7
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      14401 E=     6664.5339174268 steps=  817 RMS= 0.88318E-03 Markov E=    -399.3653108     t=    53607.3
Qu      14402 E=     -398.9003441445 steps=  631 RMS= 0.72620E-03 Markov E=    -399.3653108     t=    53609.8
Qu      14403 E=     -391.1879784251 steps=  704 RMS= 0.93815E-03 Markov E=    -399.3653108     t=    53612.7
Qu      14404 E=     -400.1475549446 steps=  478 RMS= 0.86126E-03 Markov E=    -399.3653108     t=    53614.3
Qu      14405 E=     -385.1584114059 steps=  824 RMS= 0.75160E-03 Markov E=    -400.1475549     t=    53617.9
Qu      14406 E=     -400.1677206727 steps=  673 RMS= 0.86666E-03 Markov E=    -400.1475549     t=    53620.7
Qu      14407 E=     -394.4361018673 steps=  568 RMS= 0.68971E-03 Markov E=    -400.1677207     t=    53622.8
Qu      14408 E=     -398.9215501053 steps=  468 RMS= 0.91517E-03 Markov E=    -400.1677207     t=    53624.4
Qu      14409 E=     -398.4469449229 steps=  889 RMS= 0.77676E-03 Markov E=    -400.1677207     t=    53628.1
WARNING - Quench   14410  did not converge
Qu      14410 E=  2324489.5741625430 steps=10000 RMS= 0.51477     Markov E=    -400.1677207     t=    53683.4
Qu      14411 E=     -384.2902295207 steps=  733 RMS= 0.78470E-03 Markov E=    -400.1677207     t=    53686.3
Qu      14412 E=     -400.0737270836 steps=  735 RMS= 0.73822E-03 Markov E=    -400.1677207     t=    53689.4
Qu      14413 E=     -389.0625905944 steps=  737 RMS= 0.70414E-03 Markov E=    -400.0737271     t=    53692.5
Qu      14414 E=     -397.3488653735 steps=  755 RMS= 0.60271E-03 Markov E=    -400.0737271     t=    53695.7
Qu      14415 E=     -393.5026332437 steps=  757 RMS= 0.92084E-03 Markov E=    -400.0737271     t=    53698.9
Qu      14416 E=     -392.2999570145 steps=  642 RMS= 0.91844E-03 Markov E=    -400.0737271     t=    53701.4
Qu      14417 E=   147220.5770056380 steps= 5084 RMS= 0.78787E-03 Markov E=    -400.0737271     t=    53729.6
Qu      14418 E=     -400.0737879156 steps=  547 RMS= 0.86198E-03 Markov E=    -400.0737271     t=    53731.7
WARNING - Quench   14419  did not converge
Qu      14419 E=  1338446.5159557810 steps=10000 RMS=  3.7175     Markov E=    -400.0737879     t=    53787.4
Qu      14420 E=     -400.0744260857 steps=  627 RMS= 0.83130E-03 Markov E=    -400.0737879     t=    53789.9
Qu      14421 E=     -400.0737756662 steps=  732 RMS= 0.93229E-03 Markov E=    -400.0744261     t=    53792.9
Qu      14422 E=     -394.6641395547 steps=  523 RMS= 0.89171E-03 Markov E=    -400.0737757     t=    53794.7
Qu      14423 E=     2974.9576742884 steps=  681 RMS= 0.88062E-03 Markov E=    -400.0737757     t=    53797.4
Qu      14424 E=     -400.1474574730 steps=  536 RMS= 0.99898E-03 Markov E=    -400.0737757     t=    53799.4
Qu      14425 E=   147291.6497972618 steps= 5020 RMS= 0.94103E-03 Markov E=    -400.1474575     t=    53827.5
Qu      14426 E=     -400.1676783752 steps=  523 RMS= 0.96275E-03 Markov E=    -400.1474575     t=    53829.4
Qu      14427 E=     -397.5414939383 steps=  546 RMS= 0.72005E-03 Markov E=    -400.1676784     t=    53831.3
Qu      14428 E=     -400.1471083032 steps=  875 RMS= 0.73513E-03 Markov E=    -400.1676784     t=    53835.1
Qu      14429 E=     3284.0540424813 steps=  843 RMS= 0.80966E-03 Markov E=    -400.1471083     t=    53838.7
Qu      14430 E=     -399.4520583455 steps=  545 RMS= 0.97390E-03 Markov E=    -400.1471083     t=    53840.7
Qu      14431 E=     -390.3883675180 steps=  602 RMS= 0.88704E-03 Markov E=    -400.1471083     t=    53843.0
Qu      14432 E=     -400.0748665133 steps=  940 RMS= 0.97779E-03 Markov E=    -400.1471083     t=    53847.2
Qu      14433 E=     -383.0034030555 steps=  805 RMS= 0.86145E-03 Markov E=    -400.0748665     t=    53850.5
Qu      14434 E=     -398.4390894421 steps=  555 RMS= 0.92168E-03 Markov E=    -400.0748665     t=    53852.6
Qu      14435 E=     -398.4386469199 steps= 1044 RMS= 0.85024E-03 Markov E=    -398.4390894     t=    53857.3
Qu      14436 E=     -378.2678907000 steps=  975 RMS= 0.72880E-03 Markov E=    -398.4386469     t=    53861.7
Qu      14437 E=     -398.5455956654 steps=  895 RMS= 0.79666E-03 Markov E=    -398.4386469     t=    53865.6
Qu      14438 E=     -398.4390752870 steps=  483 RMS= 0.75826E-03 Markov E=    -398.5455957     t=    53867.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14439  did not converge
Qu      14439 E=     -400.5437598205 steps=  993 RMS= 0.37163E-01 Markov E=    -398.4390753     t=    53871.9
Qu      14440 E=     -394.4360395869 steps=  595 RMS= 0.87410E-03 Markov E=    -400.5437598     t=    53874.2
Qu      14441 E=     -393.7741478727 steps=  657 RMS= 0.98441E-03 Markov E=    -400.5437598     t=    53876.8
Qu      14442 E=     -398.4908525899 steps=  618 RMS= 0.84159E-03 Markov E=    -393.7741479     t=    53879.1
Qu      14443 E=     -398.4728895744 steps=  802 RMS= 0.81504E-03 Markov E=    -398.4908526     t=    53882.6
Qu      14444 E=     -397.5859735398 steps=  906 RMS= 0.73450E-03 Markov E=    -398.4728896     t=    53886.6
Qu      14445 E=     -379.2274372408 steps=  687 RMS= 0.73462E-03 Markov E=    -398.4728896     t=    53889.4
WARNING - Quench   14446  did not converge
Qu      14446 E=  1479191.3540870440 steps=10000 RMS=  4.2398     Markov E=    -398.4728896     t=    53945.6
Qu      14447 E=     -385.1979872405 steps=  743 RMS= 0.79734E-03 Markov E=    -398.4728896     t=    53948.5
Qu      14448 E=     -390.9691658026 steps=  658 RMS= 0.92281E-03 Markov E=    -398.4728896     t=    53951.0
Qu      14449 E=     -398.4390771217 steps=  439 RMS= 0.99475E-03 Markov E=    -398.4728896     t=    53952.4
Qu      14450 E=     -389.1871058777 steps=  813 RMS= 0.73402E-03 Markov E=    -398.4390771     t=    53955.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      14451 E=     -393.7207966850 steps=  815 RMS= 0.91327E-03 Markov E=    -398.4390771     t=    53959.0
Qu      14452 E=     -391.8307656692 steps=  412 RMS= 0.96862E-03 Markov E=    -398.4390771     t=    53960.3
Qu      14453 E=     -387.1840868858 steps=  430 RMS= 0.94662E-03 Markov E=    -398.4390771     t=    53961.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14454  did not converge
Qu      14454 E=   562140.3911822116 steps= 8434 RMS= 0.70611E-02 Markov E=    -398.4390771     t=    54009.7
Qu      14455 E=     -400.1476132886 steps= 1147 RMS= 0.81203E-03 Markov E=    -398.4390771     t=    54015.0
Qu      14456 E=     -392.0308570248 steps=  631 RMS= 0.97188E-03 Markov E=    -400.1476133     t=    54021.6
Qu      14457 E=     -394.7955838509 steps=  696 RMS= 0.76745E-03 Markov E=    -400.1476133     t=    54025.1
Qu      14458 E=     -400.1475571406 steps=  560 RMS= 0.95369E-03 Markov E=    -400.1476133     t=    54027.1
Qu      14459 E=     -400.1475860640 steps=  454 RMS= 0.87474E-03 Markov E=    -400.1475571     t=    54028.6
Qu      14460 E=     -398.4390768335 steps=  621 RMS= 0.85156E-03 Markov E=    -400.1475861     t=    54031.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14461  did not converge
Qu      14461 E=   556230.7049899565 steps= 7653 RMS= 0.30992E-02 Markov E=    -400.1475861     t=    54074.4
Qu      14462 E=     -400.1475919021 steps=  482 RMS= 0.69683E-03 Markov E=    -400.1475861     t=    54076.0
Qu      14463 E=     -400.1475875599 steps=  715 RMS= 0.59693E-03 Markov E=    -400.1475919     t=    54078.9
Qu      14464 E=     -400.0478764425 steps=  922 RMS= 0.79301E-03 Markov E=    -400.1475876     t=    54082.9
Qu      14465 E=     -393.7854264810 steps=  782 RMS= 0.77530E-03 Markov E=    -400.1475876     t=    54086.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14466  did not converge
Qu      14466 E=   152545.2882319765 steps=  191 RMS=  25993.     Markov E=    -400.1475876     t=    54087.5
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      14467 E=     2972.0474051659 steps=  815 RMS= 0.98089E-03 Markov E=    -400.1475876     t=    54091.0
Qu      14468 E=     2088.1135684208 steps=  429 RMS= 0.97713E-03 Markov E=    -400.1475876     t=    54092.4
Qu      14469 E=     -400.1677098896 steps=  580 RMS= 0.74768E-03 Markov E=    -400.1475876     t=    54094.6
Qu      14470 E=     -391.6604717095 steps=  739 RMS= 0.96000E-03 Markov E=    -400.1677099     t=    54097.7
Qu      14471 E=     -386.6502895344 steps=  601 RMS= 0.60030E-03 Markov E=    -400.1677099     t=    54099.9
Qu      14472 E=     -388.0149507394 steps=  602 RMS= 0.92836E-03 Markov E=    -400.1677099     t=    54102.3
Qu      14473 E=     -393.5439995923 steps=  659 RMS= 0.93368E-03 Markov E=    -400.1677099     t=    54104.9
Qu      14474 E=     -400.1901688387 steps=  603 RMS= 0.87036E-03 Markov E=    -400.1677099     t=    54107.2
Qu      14475 E=     -391.6561203722 steps=  684 RMS= 0.64367E-03 Markov E=    -400.1901688     t=    54110.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14476  did not converge
Qu      14476 E=     -393.4328897729 steps=  996 RMS=  1242.2     Markov E=    -400.1901688     t=    54114.6
Qu      14477 E=     -393.1642979020 steps=  784 RMS= 0.96842E-03 Markov E=    -400.1901688     t=    54117.8
Qu      14478 E=     -379.7042820904 steps=  407 RMS= 0.86320E-03 Markov E=    -400.1901688     t=    54119.1
Qu      14479 E=     2772.7982163597 steps=  764 RMS= 0.91167E-03 Markov E=    -400.1901688     t=    54122.4
Qu      14480 E=     -384.2687850302 steps=  848 RMS= 0.86564E-03 Markov E=    -400.1901688     t=    54125.9
Qu      14481 E=     -398.3809384572 steps=  505 RMS= 0.99529E-03 Markov E=    -400.1901688     t=    54127.7
Qu      14482 E=     -392.6231925215 steps=  899 RMS= 0.75128E-03 Markov E=    -400.1901688     t=    54131.7
Qu      14483 E=     -394.5633482600 steps=  799 RMS= 0.89449E-03 Markov E=    -400.1901688     t=    54135.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14484  did not converge
Qu      14484 E=   430542.3441412071 steps= 6791 RMS= 0.37570E-02 Markov E=    -400.1901688     t=    54172.0
Qu      14485 E=     -396.3243974011 steps=  468 RMS= 0.83130E-03 Markov E=    -400.1901688     t=    54173.6
Qu      14486 E=     -400.1605527089 steps=  540 RMS= 0.68677E-03 Markov E=    -396.3243974     t=    54175.6
Qu      14487 E=     2797.6888041072 steps=  820 RMS= 0.93422E-03 Markov E=    -400.1605527     t=    54179.2
Qu      14488 E=     -387.2543354525 steps= 1024 RMS= 0.73647E-03 Markov E=    -400.1605527     t=    54183.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14489  did not converge
Qu      14489 E=     -384.3128224177 steps=  993 RMS= 0.23739E-01 Markov E=    -400.1605527     t=    54188.3
Qu      14490 E=     -398.1685615302 steps=  905 RMS= 0.87506E-03 Markov E=    -400.1605527     t=    54192.3
Qu      14491 E=     -389.5961095969 steps=  561 RMS= 0.63978E-03 Markov E=    -400.1605527     t=    54194.4
Qu      14492 E=     -399.4733116305 steps= 1078 RMS= 0.74323E-03 Markov E=    -400.1605527     t=    54199.3
Qu      14493 E=     -394.9623302289 steps=  532 RMS= 0.92511E-03 Markov E=    -399.4733116     t=    54201.3
Qu      14494 E=     -399.7314890253 steps=  347 RMS= 0.89313E-03 Markov E=    -399.4733116     t=    54202.3
Qu      14495 E=     -393.6883124633 steps=  765 RMS= 0.81753E-03 Markov E=    -399.7314890     t=    54205.5
Qu      14496 E=     5779.0177567737 steps=  916 RMS= 0.87870E-03 Markov E=    -393.6883125     t=    54209.5
WARNING - Quench   14497  did not converge
Qu      14497 E=   415738.2267251521 steps=10000 RMS= 0.15832     Markov E=    -393.6883125     t=    54265.6
Qu      14498 E=     -393.6813847071 steps=  445 RMS= 0.96032E-03 Markov E=    -393.6883125     t=    54266.9
Qu      14499 E=     -391.7273216420 steps=  660 RMS= 0.96974E-03 Markov E=    -393.6813847     t=    54269.5
Qu      14500 E=     -394.0171546385 steps=  915 RMS= 0.91260E-03 Markov E=    -393.6813847     t=    54273.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      14501 E=     -394.1171289400 steps=  509 RMS= 0.94792E-03 Markov E=    -394.0171546     t=    54275.0
Qu      14502 E=     -394.1171269399 steps=  484 RMS= 0.97498E-03 Markov E=    -394.1171289     t=    54276.6
Qu      14503 E=     -379.5396378005 steps=  850 RMS= 0.95834E-03 Markov E=    -394.1171269     t=    54280.2
Qu      14504 E=     -394.1171129022 steps=  420 RMS= 0.88099E-03 Markov E=    -394.1171269     t=    54281.5
Qu      14505 E=     -395.6399681066 steps=  752 RMS= 0.67523E-03 Markov E=    -394.1171129     t=    54284.6
Qu      14506 E=     -395.6399862578 steps=  510 RMS= 0.98342E-03 Markov E=    -395.6399681     t=    54286.3
Qu      14507 E=     -380.7184578369 steps= 1050 RMS= 0.89826E-03 Markov E=    -395.6399863     t=    54291.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14508  did not converge
Qu      14508 E=     -388.5074183252 steps=  996 RMS= 0.86721     Markov E=    -395.6399863     t=    54295.4
Qu      14509 E=     -395.6399117750 steps=  578 RMS= 0.98425E-03 Markov E=    -395.6399863     t=    54297.5
Qu      14510 E=     -388.6219275165 steps=  606 RMS= 0.69532E-03 Markov E=    -395.6399118     t=    54299.7
Qu      14511 E=     -392.4240559519 steps=  616 RMS= 0.73611E-03 Markov E=    -395.6399118     t=    54302.0
Qu      14512 E=     -395.6441699959 steps=  823 RMS= 0.78686E-03 Markov E=    -395.6399118     t=    54305.5
Qu      14513 E=     -395.6398664598 steps=  445 RMS= 0.93554E-03 Markov E=    -395.6441700     t=    54306.9
Qu      14514 E=     -389.2792889486 steps=  697 RMS= 0.96956E-03 Markov E=    -395.6398665     t=    54309.6
Qu      14515 E=     -389.7277760639 steps=  618 RMS= 0.93734E-03 Markov E=    -395.6398665     t=    54311.9
Qu      14516 E=     -393.1442924166 steps=  850 RMS= 0.67073E-03 Markov E=    -395.6398665     t=    54315.4
Qu      14517 E=     -380.1106826452 steps=  833 RMS= 0.84332E-03 Markov E=    -393.1442924     t=    54318.8
Qu      14518 E=     -390.7510986037 steps=  650 RMS= 0.69658E-03 Markov E=    -393.1442924     t=    54321.3
Qu      14519 E=   147696.6802596790 steps= 5519 RMS= 0.89191E-03 Markov E=    -390.7510986     t=    54350.9
Qu      14520 E=     -390.7510558639 steps=  413 RMS= 0.99381E-03 Markov E=    -390.7510986     t=    54352.1
Qu      14521 E=     -386.2325222218 steps=  646 RMS= 0.98179E-03 Markov E=    -390.7510559     t=    54354.7
Qu      14522 E=     -382.3440891190 steps=  751 RMS= 0.98590E-03 Markov E=    -390.7510559     t=    54357.6
Qu      14523 E=     -385.5859382179 steps=  685 RMS= 0.95899E-03 Markov E=    -390.7510559     t=    54360.3
Qu      14524 E=     -389.2607095978 steps=  807 RMS= 0.99078E-03 Markov E=    -390.7510559     t=    54363.8
Qu      14525 E=     -387.1766185628 steps=  598 RMS= 0.94528E-03 Markov E=    -390.7510559     t=    54366.0
Qu      14526 E=     -377.5440876262 steps=  440 RMS= 0.95008E-03 Markov E=    -390.7510559     t=    54367.3
Qu      14527 E=     -387.5577254586 steps=  789 RMS= 0.87459E-03 Markov E=    -390.7510559     t=    54370.6
Qu      14528 E=     -390.7510688222 steps=  446 RMS= 0.95424E-03 Markov E=    -390.7510559     t=    54372.0
Qu      14529 E=     -388.8481780351 steps=  810 RMS= 0.97239E-03 Markov E=    -390.7510688     t=    54375.3
Qu      14530 E=     -384.9310242918 steps=  482 RMS= 0.83341E-03 Markov E=    -390.7510688     t=    54376.9
Qu      14531 E=     -388.7790095914 steps=  576 RMS= 0.91280E-03 Markov E=    -390.7510688     t=    54379.1
Qu      14532 E=     -393.7726761273 steps=  506 RMS= 0.86795E-03 Markov E=    -390.7510688     t=    54380.8
Qu      14533 E=     -386.1228499170 steps= 1101 RMS= 0.80279E-03 Markov E=    -393.7726761     t=    54385.8
Qu      14534 E=     -387.3208755575 steps=  597 RMS= 0.88649E-03 Markov E=    -393.7726761     t=    54388.0
Qu      14535 E=     -393.7723583609 steps=  463 RMS= 0.90807E-03 Markov E=    -393.7726761     t=    54389.5
Qu      14536 E=     -396.0712892013 steps=  502 RMS= 0.99663E-03 Markov E=    -393.7723584     t=    54391.3
Qu      14537 E=     -383.7717629924 steps=  570 RMS= 0.69919E-03 Markov E=    -396.0712892     t=    54393.3
Qu      14538 E=     -393.6703469305 steps=  720 RMS= 0.65182E-03 Markov E=    -396.0712892     t=    54396.3
Qu      14539 E=     -383.1471556900 steps=  691 RMS= 0.89276E-03 Markov E=    -393.6703469     t=    54399.0
Qu      14540 E=     -388.2530359962 steps=  963 RMS= 0.87938E-03 Markov E=    -393.6703469     t=    54403.2
Qu      14541 E=     -393.6703326937 steps=  524 RMS= 0.96278E-03 Markov E=    -393.6703469     t=    54405.1
Qu      14542 E=     -393.6703592792 steps= 1067 RMS= 0.93671E-03 Markov E=    -393.6703327     t=    54410.0
Qu      14543 E=     -383.9805651045 steps=  855 RMS= 0.87382E-03 Markov E=    -393.6703593     t=    54413.6
Qu      14544 E=     -387.3776765027 steps=  812 RMS= 0.96401E-03 Markov E=    -393.6703593     t=    54417.1
Qu      14545 E=     -393.6703143947 steps=  512 RMS= 0.93883E-03 Markov E=    -393.6703593     t=    54418.9
Qu      14546 E=     -393.6702262019 steps=  677 RMS= 0.97088E-03 Markov E=    -393.6703144     t=    54421.7
Qu      14547 E=     -395.0490225355 steps=  871 RMS= 0.74961E-03 Markov E=    -393.6702262     t=    54425.5
Qu      14548 E=     -395.0482484587 steps=  426 RMS= 0.89320E-03 Markov E=    -395.0490225     t=    54426.9
Qu      14549 E=     -374.2675545738 steps=  853 RMS= 0.94881E-03 Markov E=    -395.0482485     t=    54430.6
Qu      14550 E=     -384.9504902361 steps=  831 RMS= 0.75990E-03 Markov E=    -395.0482485     t=    54434.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14551  did not converge
Qu      14551 E=   415632.8922417965 steps= 7391 RMS= 0.25009E-02 Markov E=    -395.0482485     t=    54476.3
Qu      14552 E=     -393.4549129336 steps=  912 RMS= 0.99245E-03 Markov E=    -395.0482485     t=    54480.4
Qu      14553 E=     -391.2773299806 steps=  759 RMS= 0.84420E-03 Markov E=    -395.0482485     t=    54483.6
Qu      14554 E=     -391.9900116577 steps=  956 RMS= 0.84210E-03 Markov E=    -395.0482485     t=    54487.9
Qu      14555 E=     -385.3256722943 steps=  647 RMS= 0.97247E-03 Markov E=    -395.0482485     t=    54490.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14556  did not converge
Qu      14556 E=   562150.3018979554 steps= 6497 RMS= 0.47231E-02 Markov E=    -395.0482485     t=    54526.2
Qu      14557 E=     -395.0482325888 steps=  514 RMS= 0.95664E-03 Markov E=    -395.0482485     t=    54528.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14558  did not converge
Qu      14558 E=     -395.3862452805 steps=  987 RMS= 0.26777E-01 Markov E=    -395.0482326     t=    54532.4
Qu      14559 E=     -389.3329834393 steps=  599 RMS= 0.88743E-03 Markov E=    -395.3862453     t=    54534.6
Qu      14560 E=     -390.3972400918 steps=  606 RMS= 0.79342E-03 Markov E=    -395.3862453     t=    54536.9
Qu      14561 E=     -387.6390167160 steps=  549 RMS= 0.88781E-03 Markov E=    -390.3972401     t=    54538.9
Qu      14562 E=     -383.6614374756 steps=  627 RMS= 0.49515E-03 Markov E=    -390.3972401     t=    54541.3
Qu      14563 E=     -381.2530575126 steps=  564 RMS= 0.96000E-03 Markov E=    -390.3972401     t=    54543.4
Qu      14564 E=     3329.3082889635 steps= 1009 RMS= 0.86744E-03 Markov E=    -390.3972401     t=    54547.9
Qu      14565 E=     -382.5325418652 steps=  603 RMS= 0.85316E-03 Markov E=    -390.3972401     t=    54550.2
Qu      14566 E=     -385.1880962096 steps= 1222 RMS= 0.96327E-03 Markov E=    -390.3972401     t=    54556.2
Qu      14567 E=     -387.8953952940 steps=  962 RMS= 0.97841E-03 Markov E=    -390.3972401     t=    54560.5
Qu      14568 E=     -372.7060660591 steps=  775 RMS= 0.87971E-03 Markov E=    -390.3972401     t=    54563.7
Qu      14569 E=     -387.4245587652 steps=  729 RMS= 0.87178E-03 Markov E=    -390.3972401     t=    54566.7
Qu      14570 E=     -383.9714756947 steps=  980 RMS= 0.80450E-03 Markov E=    -390.3972401     t=    54571.1
Qu      14571 E=     -371.7721402791 steps=  924 RMS= 0.70565E-03 Markov E=    -390.3972401     t=    54575.2
Qu      14572 E=     -386.7541578769 steps=  502 RMS= 0.90818E-03 Markov E=    -390.3972401     t=    54577.0
Qu      14573 E=     -393.1687774001 steps=  447 RMS= 0.87869E-03 Markov E=    -390.3972401     t=    54578.4
Qu      14574 E=     -381.2467056396 steps=  441 RMS= 0.82298E-03 Markov E=    -393.1687774     t=    54579.8
Qu      14575 E=     -392.2726751434 steps=  595 RMS= 0.87781E-03 Markov E=    -393.1687774     t=    54582.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14576  did not converge
Qu      14576 E=     -385.1043152143 steps=  980 RMS= 0.56337E-01 Markov E=    -393.1687774     t=    54586.6
Qu      14577 E=     -389.7770247105 steps=  969 RMS= 0.97402E-03 Markov E=    -393.1687774     t=    54590.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14578  did not converge
Qu      14578 E=     -389.2767568619 steps=  987 RMS= 0.57754E-01 Markov E=    -393.1687774     t=    54595.4
Qu      14579 E=     -384.2384812542 steps=  617 RMS= 0.91402E-03 Markov E=    -393.1687774     t=    54597.7
Qu      14580 E=     -385.7464969690 steps=  942 RMS= 0.48682E-03 Markov E=    -393.1687774     t=    54601.8
Qu      14581 E=     -383.8278733517 steps=  549 RMS= 0.88968E-03 Markov E=    -393.1687774     t=    54603.7
Qu      14582 E=     -390.0964858500 steps=  956 RMS= 0.64628E-03 Markov E=    -393.1687774     t=    54608.0
Qu      14583 E=     -370.2379380915 steps=  813 RMS= 0.85167E-03 Markov E=    -393.1687774     t=    54611.3
Qu      14584 E=     -387.8165621227 steps=  382 RMS= 0.94749E-03 Markov E=    -393.1687774     t=    54612.4
Qu      14585 E=     -380.5645909996 steps=  712 RMS= 0.90343E-03 Markov E=    -387.8165621     t=    54615.3
Qu      14586 E=     -380.2578665897 steps=  826 RMS= 0.99415E-03 Markov E=    -387.8165621     t=    54618.8
Qu      14587 E=     -389.5581437317 steps=  635 RMS= 0.82791E-03 Markov E=    -387.8165621     t=    54621.3
Qu      14588 E=     -380.1977387592 steps=  714 RMS= 0.88373E-03 Markov E=    -389.5581437     t=    54624.1
Qu      14589 E=     -382.4622694465 steps=  908 RMS= 0.85076E-03 Markov E=    -389.5581437     t=    54628.1
Qu      14590 E=     -392.0446213797 steps=  737 RMS= 0.99141E-03 Markov E=    -389.5581437     t=    54631.1
Qu      14591 E=     -387.5359289044 steps=  391 RMS= 0.89124E-03 Markov E=    -392.0446214     t=    54632.4
Qu      14592 E=     -371.6672745505 steps=  830 RMS= 0.93327E-03 Markov E=    -387.5359289     t=    54636.0
Qu      14593 E=     3329.9308665989 steps= 1040 RMS= 0.66728E-03 Markov E=    -387.5359289     t=    54640.5
Qu      14594 E=     -392.0451082714 steps=  744 RMS= 0.80072E-03 Markov E=    -387.5359289     t=    54643.6
Qu      14595 E=     -373.6366533875 steps=  780 RMS= 0.80030E-03 Markov E=    -392.0451083     t=    54646.6
Qu      14596 E=     -390.3275756167 steps=  775 RMS= 0.91188E-03 Markov E=    -392.0451083     t=    54649.8
Qu      14597 E=     -392.0458473661 steps=  724 RMS= 0.78701E-03 Markov E=    -392.0451083     t=    54652.8
Qu      14598 E=     -390.3201097553 steps=  740 RMS= 0.89384E-03 Markov E=    -392.0458474     t=    54655.9
Qu      14599 E=     -388.3808129239 steps=  542 RMS= 0.91643E-03 Markov E=    -392.0458474     t=    54657.8
Qu      14600 E=     -377.0274056421 steps=  563 RMS= 0.78670E-03 Markov E=    -392.0458474     t=    54659.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      14601 E=     -392.0446916535 steps=  457 RMS= 0.78448E-03 Markov E=    -392.0458474     t=    54661.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14602  did not converge
Qu      14602 E=   550823.2320690269 steps= 6630 RMS= 0.75467E-02 Markov E=    -392.0446917     t=    54697.5
Qu      14603 E=     -392.9693607342 steps=  506 RMS= 0.86573E-03 Markov E=    -392.0446917     t=    54699.3
Qu      14604 E=     -383.6313502584 steps=  829 RMS= 0.77587E-03 Markov E=    -392.9693607     t=    54702.7
Qu      14605 E=     -392.9692669065 steps=  431 RMS= 0.99740E-03 Markov E=    -392.9693607     t=    54704.1
Qu      14606 E=     -386.8444416005 steps=  625 RMS= 0.84981E-03 Markov E=    -392.9692669     t=    54706.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14607  did not converge
Qu      14607 E=     -379.3832626402 steps=  992 RMS= 0.82182E-01 Markov E=    -392.9692669     t=    54711.1
Qu      14608 E=     -389.9343080800 steps=  506 RMS= 0.98125E-03 Markov E=    -392.9692669     t=    54712.8
Qu      14609 E=     -388.3636089808 steps=  858 RMS= 0.98479E-03 Markov E=    -389.9343081     t=    54716.6
Qu      14610 E=     -387.5389319698 steps=  674 RMS= 0.93516E-03 Markov E=    -389.9343081     t=    54719.2
Qu      14611 E=     -382.4871636282 steps=  854 RMS= 0.99616E-03 Markov E=    -389.9343081     t=    54722.7
Qu      14612 E=     -392.8607902548 steps=  524 RMS= 0.95538E-03 Markov E=    -389.9343081     t=    54724.6
Qu      14613 E=     -395.5110350195 steps=  404 RMS= 0.83509E-03 Markov E=    -392.8607903     t=    54725.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14614  did not converge
Qu      14614 E=   608089.7163124953 steps= 8324 RMS= 0.12571E-01 Markov E=    -395.5110350     t=    54773.7
Qu      14615 E=     -373.3401453018 steps= 1046 RMS= 0.86103E-03 Markov E=    -395.5110350     t=    54778.5
Qu      14616 E=     -391.8703644360 steps=  759 RMS= 0.53332E-03 Markov E=    -395.5110350     t=    54781.7
Qu      14617 E=     -390.6380705771 steps=  642 RMS= 0.73647E-03 Markov E=    -395.5110350     t=    54784.3
Qu      14618 E=     -394.0464369782 steps= 1089 RMS= 0.99368E-03 Markov E=    -395.5110350     t=    54789.3
Qu      14619 E=     -399.2995837487 steps=  526 RMS= 0.87259E-03 Markov E=    -394.0464370     t=    54791.1
Qu      14620 E=     -400.8580431167 steps=  528 RMS= 0.83731E-03 Markov E=    -399.2995837     t=    54793.0
Qu      14621 E=     -386.7099613395 steps=  574 RMS= 0.93121E-03 Markov E=    -400.8580431     t=    54795.1
Qu      14622 E=     -393.0251454676 steps=  456 RMS= 0.93330E-03 Markov E=    -400.8580431     t=    54796.6
Qu      14623 E=     -375.1378949128 steps=  882 RMS= 0.50138E-03 Markov E=    -400.8580431     t=    54800.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14624  did not converge
Qu      14624 E=     -386.0931226791 steps=  994 RMS=  32196.     Markov E=    -400.8580431     t=    54805.1
WARNING - Quench   14625  did not converge
Qu      14625 E=  2583731.1589489940 steps=10000 RMS=  4.5892     Markov E=    -400.8580431     t=    54862.1
Qu      14626 E=     -390.0665448751 steps=  501 RMS= 0.93177E-03 Markov E=    -400.8580431     t=    54863.8
Qu      14627 E=     -384.0106110370 steps=  750 RMS= 0.77803E-03 Markov E=    -400.8580431     t=    54866.9
Qu      14628 E=     -394.2387198328 steps=  434 RMS= 0.98617E-03 Markov E=    -400.8580431     t=    54868.3
Qu      14629 E=     -385.1673068755 steps=  921 RMS= 0.66070E-03 Markov E=    -400.8580431     t=    54872.4
Qu      14630 E=     -386.7389808176 steps=  816 RMS= 0.72162E-03 Markov E=    -400.8580431     t=    54875.9
Qu      14631 E=     -388.4181218814 steps=  589 RMS= 0.95443E-03 Markov E=    -400.8580431     t=    54878.2
Qu      14632 E=     -398.1221843647 steps=  924 RMS= 0.62907E-03 Markov E=    -400.8580431     t=    54882.4
Qu      14633 E=     -389.6698933289 steps=  403 RMS= 0.99609E-03 Markov E=    -400.8580431     t=    54883.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14634  did not converge
Qu      14634 E=   147609.6290880838 steps= 4235 RMS= 0.10081E-01 Markov E=    -400.8580431     t=    54906.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14635  did not converge
Qu      14635 E=     -400.8769049033 steps=  990 RMS= 0.10521E-01 Markov E=    -400.8580431     t=    54911.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14636  did not converge
Qu      14636 E=     -388.5349314118 steps=  996 RMS= 0.20637     Markov E=    -400.8769049     t=    54915.5
Qu      14637 E=     -390.9171418668 steps= 1273 RMS= 0.73285E-03 Markov E=    -400.8769049     t=    54921.2
Qu      14638 E=     -385.2663346788 steps= 1326 RMS= 0.98396E-03 Markov E=    -400.8769049     t=    54927.3
Qu      14639 E=     2097.0286658464 steps=  647 RMS= 0.96200E-03 Markov E=    -400.8769049     t=    54929.8
Qu      14640 E=     2087.7411888419 steps=  514 RMS= 0.97771E-03 Markov E=    -400.8769049     t=    54931.6
Qu      14641 E=     -383.7236258806 steps=  686 RMS= 0.94655E-03 Markov E=    -400.8769049     t=    54934.2
Qu      14642 E=     -390.2183029149 steps=  719 RMS= 0.97541E-03 Markov E=    -400.8769049     t=    54937.1
Qu      14643 E=     -401.4841497125 steps=  456 RMS= 0.97050E-03 Markov E=    -400.8769049     t=    54938.5
Qu      14644 E=     -381.1648974051 steps= 1060 RMS= 0.96978E-03 Markov E=    -401.4841497     t=    54943.2
Qu      14645 E=     -380.9188426958 steps=  755 RMS= 0.84638E-03 Markov E=    -401.4841497     t=    54946.2
Qu      14646 E=     -381.8209167899 steps=  508 RMS= 0.94448E-03 Markov E=    -401.4841497     t=    54948.0
Qu      14647 E=     -384.2906773523 steps=  591 RMS= 0.91408E-03 Markov E=    -401.4841497     t=    54950.1
Qu      14648 E=     -380.2036575266 steps=  614 RMS= 0.79733E-03 Markov E=    -401.4841497     t=    54952.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14649  did not converge
Qu      14649 E=     -381.9398861396 steps=  992 RMS= 0.18932E-01 Markov E=    -401.4841497     t=    54956.7
Qu      14650 E=     -394.1212796329 steps=  339 RMS= 0.99295E-03 Markov E=    -401.4841497     t=    54957.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      14651 E=     -387.2309964228 steps=  697 RMS= 0.72437E-03 Markov E=    -401.4841497     t=    54960.3
Qu      14652 E=     -389.0790311838 steps=  548 RMS= 0.98036E-03 Markov E=    -401.4841497     t=    54962.3
Qu      14653 E=     -392.6949039050 steps=  568 RMS= 0.90312E-03 Markov E=    -401.4841497     t=    54964.4
Qu      14654 E=     -380.2171083307 steps=  773 RMS= 0.99962E-03 Markov E=    -401.4841497     t=    54967.5
Qu      14655 E=     -377.0815514746 steps=  835 RMS= 0.72103E-03 Markov E=    -401.4841497     t=    54970.9
Qu      14656 E=     -383.2103397344 steps=  885 RMS= 0.82790E-03 Markov E=    -401.4841497     t=    54974.7
Qu      14657 E=     -401.4251753385 steps=  618 RMS= 0.92303E-03 Markov E=    -401.4841497     t=    54977.0
Qu      14658 E=     3288.2719668534 steps=  980 RMS= 0.84705E-03 Markov E=    -401.4251753     t=    54981.3
Qu      14659 E=     -384.6497654830 steps=  751 RMS= 0.76460E-03 Markov E=    -401.4251753     t=    54984.4
Qu      14660 E=     -385.0566248112 steps=  779 RMS= 0.81109E-03 Markov E=    -401.4251753     t=    54987.6
Qu      14661 E=     -379.2052043322 steps= 1269 RMS= 0.83450E-03 Markov E=    -401.4251753     t=    54993.1
Qu      14662 E=     -390.0800094234 steps=  506 RMS= 0.98143E-03 Markov E=    -401.4251753     t=    54994.8
Qu      14663 E=     2118.7662731840 steps=  534 RMS= 0.66328E-03 Markov E=    -401.4251753     t=    54996.7
Qu      14664 E=     -376.6320198328 steps=  651 RMS= 0.99219E-03 Markov E=    -401.4251753     t=    54999.2
Qu      14665 E=     4595.6351352177 steps=  675 RMS= 0.77024E-03 Markov E=    -401.4251753     t=    55001.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14666  did not converge
Qu      14666 E=     -390.3679805993 steps=  989 RMS=  20.636     Markov E=    -401.4251753     t=    55006.1
Qu      14667 E=     -395.7746895823 steps=  468 RMS= 0.97353E-03 Markov E=    -401.4251753     t=    55007.6
Qu      14668 E=     -402.2776363517 steps=  542 RMS= 0.73484E-03 Markov E=    -401.4251753     t=    55009.6
Qu      14669 E=     -402.5394510838 steps=  432 RMS= 0.92387E-03 Markov E=    -402.2776364     t=    55010.9
Qu      14670 E=     -399.8605385954 steps=  743 RMS= 0.68009E-03 Markov E=    -402.5394511     t=    55014.1
Qu      14671 E=     -394.9774121734 steps=  623 RMS= 0.88895E-03 Markov E=    -402.5394511     t=    55016.4
Qu      14672 E=     -388.7832442423 steps=  679 RMS= 0.90457E-03 Markov E=    -402.5394511     t=    55019.1
Qu      14673 E=     -395.9898296891 steps=  500 RMS= 0.92003E-03 Markov E=    -402.5394511     t=    55020.9
Qu      14674 E=     -386.7823773191 steps=  515 RMS= 0.87431E-03 Markov E=    -402.5394511     t=    55022.7
Qu      14675 E=     -395.7865655041 steps=  739 RMS= 0.83476E-03 Markov E=    -402.5394511     t=    55025.8
Qu      14676 E=     -391.5260254289 steps=  454 RMS= 0.95690E-03 Markov E=    -402.5394511     t=    55027.3
Qu      14677 E=     2112.3785500908 steps=  707 RMS= 0.58028E-03 Markov E=    -402.5394511     t=    55030.1
Qu      14678 E=     -382.5687046739 steps=  954 RMS= 0.59337E-03 Markov E=    -402.5394511     t=    55034.4
Qu      14679 E=     -385.4264410399 steps=  610 RMS= 0.76804E-03 Markov E=    -402.5394511     t=    55036.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14680  did not converge
Qu      14680 E=  1032256.1920615890 steps= 9705 RMS= 0.15299E-01 Markov E=    -402.5394511     t=    55091.5
Qu      14681 E=     -384.3526700764 steps=  552 RMS= 0.99771E-03 Markov E=    -402.5394511     t=    55093.4
Qu      14682 E=     -400.2869827415 steps=  509 RMS= 0.94028E-03 Markov E=    -402.5394511     t=    55095.1
Qu      14683 E=     -398.2915969335 steps=  691 RMS= 0.56479E-03 Markov E=    -402.5394511     t=    55097.8
Qu      14684 E=     -391.6976055186 steps=  589 RMS= 0.87678E-03 Markov E=    -402.5394511     t=    55099.9
Qu      14685 E=     2091.3589998975 steps=  922 RMS= 0.86943E-03 Markov E=    -402.5394511     t=    55103.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14686  did not converge
Qu      14686 E=   612194.4732816867 steps=  207 RMS=  13422.     Markov E=    -402.5394511     t=    55105.4
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      14687 E=     -379.8715760799 steps=  779 RMS= 0.71036E-03 Markov E=    -402.5394511     t=    55108.6
Qu      14688 E=     -384.0696591905 steps=  857 RMS= 0.90044E-03 Markov E=    -402.5394511     t=    55112.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14689  did not converge
Qu      14689 E=   556215.7479050299 steps= 5353 RMS= 0.13131E-01 Markov E=    -402.5394511     t=    55140.2
Qu      14690 E=     -388.1408694434 steps=  544 RMS= 0.90238E-03 Markov E=    -402.5394511     t=    55142.2
Qu      14691 E=     -380.3788627175 steps=  872 RMS= 0.90554E-03 Markov E=    -402.5394511     t=    55145.8
Qu      14692 E=     -397.0278404395 steps=  780 RMS= 0.88187E-03 Markov E=    -402.5394511     t=    55149.1
Qu      14693 E=     -398.2915981983 steps=  488 RMS= 0.96216E-03 Markov E=    -402.5394511     t=    55150.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14694  did not converge
Qu      14694 E=   609016.6637028650 steps= 6710 RMS= 0.16825E-01 Markov E=    -402.5394511     t=    55187.0
LYS   8 in SEG  1 has undergone CA inversion. IICD=    82
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      14695 E=     -385.9584039035 steps=  783 RMS= 0.83361E-03 Markov E=    -402.5394511     t=    55190.2
Qu      14696 E=     -381.1960042946 steps=  533 RMS= 0.87439E-03 Markov E=    -402.5394511     t=    55192.0
Qu      14697 E=     -400.8564979811 steps=  440 RMS= 0.91800E-03 Markov E=    -402.5394511     t=    55193.4
Qu      14698 E=     -387.5324229699 steps=  608 RMS= 0.84821E-03 Markov E=    -400.8564980     t=    55195.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14699  did not converge
Qu      14699 E=   414319.9751635203 steps= 7151 RMS= 0.20659E-02 Markov E=    -400.8564980     t=    55235.4
Qu      14700 E=     -393.2243404941 steps=  765 RMS= 0.85525E-03 Markov E=    -400.8564980     t=    55238.5
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      14701 E=     -403.0025025171 steps=  757 RMS= 0.86073E-03 Markov E=    -400.8564980     t=    55241.6
Qu      14702 E=     -403.0024494053 steps=  292 RMS= 0.77542E-03 Markov E=    -403.0025025     t=    55242.4
Qu      14703 E=     -389.7570237635 steps= 1071 RMS= 0.64067E-03 Markov E=    -403.0024494     t=    55247.1
WARNING - Quench   14704  did not converge
Qu      14704 E=  2583734.3064909160 steps=10000 RMS=  2.6811     Markov E=    -403.0024494     t=    55300.4
Qu      14705 E=     -369.1911638103 steps=  824 RMS= 0.78702E-03 Markov E=    -403.0024494     t=    55303.6
Qu      14706 E=     2100.6981572515 steps=  553 RMS= 0.87458E-03 Markov E=    -403.0024494     t=    55305.6
Qu      14707 E=     -375.3886460437 steps=  857 RMS= 0.99717E-03 Markov E=    -403.0024494     t=    55309.2
Qu      14708 E=     -403.0024746470 steps=  488 RMS= 0.96602E-03 Markov E=    -403.0024494     t=    55310.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14709  did not converge
Qu      14709 E=     -361.3714291748 steps=  997 RMS= 0.11180E-01 Markov E=    -403.0024746     t=    55315.1
Qu      14710 E=     -403.3199846342 steps= 1133 RMS= 0.96142E-03 Markov E=    -403.0024746     t=    55320.0
Qu      14711 E=     -390.1717853764 steps=  698 RMS= 0.84497E-03 Markov E=    -403.3199846     t=    55322.8
Qu      14712 E=     -387.3514730312 steps=  643 RMS= 0.97798E-03 Markov E=    -403.3199846     t=    55325.2
Qu      14713 E=     -396.0892794954 steps=  756 RMS= 0.86507E-03 Markov E=    -403.3199846     t=    55328.3
Qu      14714 E=     -379.6165232491 steps=  769 RMS= 0.94668E-03 Markov E=    -403.3199846     t=    55331.3
Qu      14715 E=     -385.4125831937 steps=  897 RMS= 0.85037E-03 Markov E=    -403.3199846     t=    55335.2
Qu      14716 E=     -396.9336249392 steps=  636 RMS= 0.83127E-03 Markov E=    -403.3199846     t=    55337.6
Qu      14717 E=     -403.3199741720 steps=  335 RMS= 0.64410E-03 Markov E=    -403.3199846     t=    55338.5
Qu      14718 E=     -380.0166261467 steps=  619 RMS= 0.94988E-03 Markov E=    -403.3199742     t=    55340.7
Qu      14719 E=     -396.8902784489 steps=  500 RMS= 0.72522E-03 Markov E=    -403.3199742     t=    55342.4
Qu      14720 E=     -402.5428930962 steps=  431 RMS= 0.93807E-03 Markov E=    -403.3199742     t=    55343.7
Qu      14721 E=     -403.3199540469 steps=  426 RMS= 0.88044E-03 Markov E=    -403.3199742     t=    55345.1
Qu      14722 E=   146581.2683521376 steps= 4376 RMS= 0.74558E-03 Markov E=    -403.3199540     t=    55368.0
Qu      14723 E=     -403.3199534867 steps=  381 RMS= 0.95419E-03 Markov E=    -403.3199540     t=    55369.1
Qu      14724 E=     -396.8831278646 steps=  398 RMS= 0.90279E-03 Markov E=    -403.3199535     t=    55370.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14725  did not converge
Qu      14725 E=   563065.7146313733 steps= 6177 RMS= 0.31845E-02 Markov E=    -403.3199535     t=    55404.2
Qu      14726 E=     -388.2315877241 steps=  632 RMS= 0.91077E-03 Markov E=    -403.3199535     t=    55406.6
Qu      14727 E=     -403.3199426082 steps=  344 RMS= 0.76776E-03 Markov E=    -403.3199535     t=    55407.6
Qu      14728 E=     -403.1901341586 steps= 1164 RMS= 0.95843E-03 Markov E=    -403.3199426     t=    55412.8
Qu      14729 E=     -365.1985062314 steps=  707 RMS= 0.92729E-03 Markov E=    -403.1901342     t=    55415.6
Qu      14730 E=     -396.3189654873 steps=  342 RMS= 0.81532E-03 Markov E=    -403.1901342     t=    55416.5
Qu      14731 E=     -392.3679877441 steps=  477 RMS= 0.95646E-03 Markov E=    -403.1901342     t=    55418.1
Qu      14732 E=     -396.4888053350 steps=  631 RMS= 0.91240E-03 Markov E=    -403.1901342     t=    55420.5
Qu      14733 E=   148934.8879165537 steps= 6182 RMS= 0.97130E-03 Markov E=    -403.1901342     t=    55453.1
Qu      14734 E=     -382.7067849606 steps=  592 RMS= 0.83802E-03 Markov E=    -403.1901342     t=    55455.3
Qu      14735 E=     -379.9939949793 steps=  872 RMS= 0.53724E-03 Markov E=    -403.1901342     t=    55459.0
Qu      14736 E=     -388.9347236319 steps=  819 RMS= 0.87473E-03 Markov E=    -403.1901342     t=    55462.4
Qu      14737 E=     -391.1848368476 steps=  864 RMS= 0.88367E-03 Markov E=    -403.1901342     t=    55466.1
Qu      14738 E=     -401.7750195097 steps=  777 RMS= 0.89347E-03 Markov E=    -403.1901342     t=    55469.2
Qu      14739 E=     -389.4738627797 steps=  636 RMS= 0.73844E-03 Markov E=    -401.7750195     t=    55471.6
Qu      14740 E=     -399.8462429857 steps=  384 RMS= 0.94018E-03 Markov E=    -401.7750195     t=    55472.7
Qu      14741 E=     -396.9002349414 steps=  316 RMS= 0.96003E-03 Markov E=    -401.7750195     t=    55473.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14742  did not converge
Qu      14742 E=   577597.9165382306 steps= 6455 RMS= 0.74411E-02 Markov E=    -401.7750195     t=    55509.0
Qu      14743 E=     -397.8629727380 steps=  613 RMS= 0.89050E-03 Markov E=    -401.7750195     t=    55511.3
Qu      14744 E=     -380.9571465226 steps=  578 RMS= 0.99976E-03 Markov E=    -401.7750195     t=    55513.4
Qu      14745 E=     4573.3366680063 steps= 1330 RMS= 0.95281E-03 Markov E=    -401.7750195     t=    55519.4
Qu      14746 E=   147410.7599083973 steps= 4972 RMS= 0.91417E-03 Markov E=    -401.7750195     t=    55544.8
Qu      14747 E=     -400.6977390459 steps=  641 RMS= 0.84445E-03 Markov E=    -401.7750195     t=    55547.2
Qu      14748 E=     -383.6236670177 steps=  884 RMS= 0.79896E-03 Markov E=    -401.7750195     t=    55550.9
Qu      14749 E=     -387.2515861653 steps=  678 RMS= 0.97905E-03 Markov E=    -401.7750195     t=    55553.5
Qu      14750 E=     -396.9002239440 steps=  421 RMS= 0.90090E-03 Markov E=    -401.7750195     t=    55554.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14751  did not converge
Qu      14751 E=   557878.4653374742 steps= 7955 RMS= 0.68298E-02 Markov E=    -401.7750195     t=    55597.8
Qu      14752 E=     -386.8722105978 steps=  702 RMS= 0.74477E-03 Markov E=    -401.7750195     t=    55600.5
Qu      14753 E=     -398.9483998067 steps=  507 RMS= 0.86439E-03 Markov E=    -401.7750195     t=    55602.2
Qu      14754 E=     -402.3055662890 steps=  392 RMS= 0.75970E-03 Markov E=    -398.9483998     t=    55603.4
Qu      14755 E=     -402.3055632819 steps=  382 RMS= 0.83451E-03 Markov E=    -402.3055663     t=    55604.5
Qu      14756 E=     -390.3377797761 steps=  594 RMS= 0.66510E-03 Markov E=    -402.3055633     t=    55606.7
Qu      14757 E=     -379.4682368115 steps=  827 RMS= 0.99795E-03 Markov E=    -402.3055633     t=    55610.1
Qu      14758 E=     -391.0464178497 steps=  424 RMS= 0.60748E-03 Markov E=    -402.3055633     t=    55611.4
Qu      14759 E=     -400.6635762464 steps=  413 RMS= 0.82042E-03 Markov E=    -402.3055633     t=    55612.6
Qu      14760 E=     -380.5032284431 steps=  762 RMS= 0.98585E-03 Markov E=    -402.3055633     t=    55615.7
Qu      14761 E=     -402.3054561855 steps=  325 RMS= 0.84274E-03 Markov E=    -402.3055633     t=    55616.6
Qu      14762 E=     -376.5353516928 steps=  768 RMS= 0.64256E-03 Markov E=    -402.3054562     t=    55619.5
Qu      14763 E=     -402.3055569904 steps=  448 RMS= 0.76073E-03 Markov E=    -402.3054562     t=    55620.9
Qu      14764 E=     -384.4125207324 steps=  718 RMS= 0.90337E-03 Markov E=    -402.3055570     t=    55623.8
Qu      14765 E=   147639.2305766082 steps= 5364 RMS= 0.98598E-03 Markov E=    -402.3055570     t=    55652.1
Qu      14766 E=     -395.3508012857 steps=  969 RMS= 0.74693E-03 Markov E=    -402.3055570     t=    55656.3
Qu      14767 E=     -386.2935031537 steps=  836 RMS= 0.88272E-03 Markov E=    -402.3055570     t=    55659.8
Qu      14768 E=     2089.9409974561 steps=  458 RMS= 0.93850E-03 Markov E=    -402.3055570     t=    55661.2
Qu      14769 E=     -396.5064282142 steps=  796 RMS= 0.84450E-03 Markov E=    -402.3055570     t=    55664.5
Qu      14770 E=     -393.9562267907 steps=  396 RMS= 0.79057E-03 Markov E=    -402.3055570     t=    55665.7
Qu      14771 E=     -403.1900993167 steps=  394 RMS= 0.82313E-03 Markov E=    -402.3055570     t=    55666.9
Qu      14772 E=     -399.1776696399 steps=  655 RMS= 0.65207E-03 Markov E=    -403.1900993     t=    55669.4
Qu      14773 E=     -381.0986497496 steps= 1013 RMS= 0.76841E-03 Markov E=    -403.1900993     t=    55673.8
Qu      14774 E=     3296.2144341544 steps=  887 RMS= 0.84039E-03 Markov E=    -403.1900993     t=    55677.5
Qu      14775 E=     -392.5085081537 steps=  791 RMS= 0.84105E-03 Markov E=    -403.1900993     t=    55680.8
Qu      14776 E=     -384.8281326603 steps=  587 RMS= 0.95045E-03 Markov E=    -403.1900993     t=    55683.0
Qu      14777 E=     -378.1439965743 steps=  737 RMS= 0.82392E-03 Markov E=    -403.1900993     t=    55685.7
Qu      14778 E=     -403.1901238489 steps=  644 RMS= 0.98859E-03 Markov E=    -403.1900993     t=    55688.1
Qu      14779 E=     -395.8710773139 steps=  571 RMS= 0.79055E-03 Markov E=    -403.1901238     t=    55690.2
Qu      14780 E=     2083.7358467423 steps=  552 RMS= 0.96602E-03 Markov E=    -403.1901238     t=    55692.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14781  did not converge
Qu      14781 E=  1015089.2725924080 steps= 9992 RMS= 0.13740E-01 Markov E=    -403.1901238     t=    55747.3
Qu      14782 E=     -403.0438883065 steps=  321 RMS= 0.96534E-03 Markov E=    -403.1901238     t=    55748.1
Qu      14783 E=     -402.6642014197 steps=  483 RMS= 0.93180E-03 Markov E=    -403.0438883     t=    55749.8
Qu      14784 E=     -397.4434206893 steps=  759 RMS= 0.88674E-03 Markov E=    -402.6642014     t=    55752.8
Qu      14785 E=     -385.3934158817 steps=  474 RMS= 0.96379E-03 Markov E=    -402.6642014     t=    55754.4
Qu      14786 E=     -387.4023546314 steps=  674 RMS= 0.85387E-03 Markov E=    -402.6642014     t=    55757.0
Qu      14787 E=     -380.3128794941 steps=  416 RMS= 0.86606E-03 Markov E=    -402.6642014     t=    55758.3
Qu      14788 E=     -381.5883988657 steps=  857 RMS= 0.94490E-03 Markov E=    -402.6642014     t=    55761.9
Qu      14789 E=     -384.4349457752 steps=  706 RMS= 0.79536E-03 Markov E=    -402.6642014     t=    55764.7
Qu      14790 E=     -391.5910692695 steps=  833 RMS= 0.93576E-03 Markov E=    -402.6642014     t=    55768.2
Qu      14791 E=     -401.8757645441 steps=  392 RMS= 0.98842E-03 Markov E=    -402.6642014     t=    55769.4
Qu      14792 E=     -396.3810481592 steps=  419 RMS= 0.93580E-03 Markov E=    -402.6642014     t=    55770.6
Qu      14793 E=     -402.6641833278 steps=  327 RMS= 0.93064E-03 Markov E=    -402.6642014     t=    55771.5
Qu      14794 E=     -402.6641968102 steps=  393 RMS= 0.93498E-03 Markov E=    -402.6641833     t=    55772.7
Qu      14795 E=     -394.1788375916 steps=  571 RMS= 0.84008E-03 Markov E=    -402.6641968     t=    55774.8
Qu      14796 E=     -382.6362769088 steps=  710 RMS= 0.78142E-03 Markov E=    -402.6641968     t=    55777.7
Qu      14797 E=     2103.1803340899 steps=  502 RMS= 0.96694E-03 Markov E=    -402.6641968     t=    55779.3
Qu      14798 E=     -396.3810427135 steps=  710 RMS= 0.89347E-03 Markov E=    -402.6641968     t=    55782.1
Qu      14799 E=     -396.2231630612 steps=  665 RMS= 0.89373E-03 Markov E=    -402.6641968     t=    55784.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14800  did not converge
Qu      14800 E=  1008591.5403591000 steps= 9906 RMS= 0.21184E-01 Markov E=    -402.6641968     t=    55839.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      14801 E=     -353.9272858374 steps=  744 RMS= 0.89049E-03 Markov E=    -402.6641968     t=    55842.1
Qu      14802 E=     -402.6641750666 steps=  341 RMS= 0.80257E-03 Markov E=    -402.6641968     t=    55843.0
Qu      14803 E=     -402.7976175056 steps=  401 RMS= 0.72103E-03 Markov E=    -402.6641751     t=    55844.2
Qu      14804 E=     -394.4633358909 steps=  620 RMS= 0.81063E-03 Markov E=    -402.7976175     t=    55846.6
Qu      14805 E=     -394.4633350403 steps=  595 RMS= 0.90975E-03 Markov E=    -402.7976175     t=    55848.8
Qu      14806 E=     -396.4361727763 steps=  666 RMS= 0.76620E-03 Markov E=    -402.7976175     t=    55851.4
Qu      14807 E=     -401.1319767791 steps=  396 RMS= 0.96144E-03 Markov E=    -402.7976175     t=    55852.6
Qu      14808 E=     -396.4356914083 steps=  394 RMS= 0.84295E-03 Markov E=    -402.7976175     t=    55853.7
Qu      14809 E=     -393.3118144053 steps=  651 RMS= 0.94135E-03 Markov E=    -402.7976175     t=    55856.3
Qu      14810 E=     -396.4356849310 steps= 1158 RMS= 0.91403E-03 Markov E=    -402.7976175     t=    55861.6
Qu      14811 E=     -402.0095445335 steps=  538 RMS= 0.93596E-03 Markov E=    -402.7976175     t=    55863.5
Qu      14812 E=     -394.1474571829 steps=  461 RMS= 0.95235E-03 Markov E=    -402.0095445     t=    55865.0
Qu      14813 E=     -391.8163222601 steps=  439 RMS= 0.84868E-03 Markov E=    -402.0095445     t=    55866.4
Qu      14814 E=     -381.2847844866 steps=  510 RMS= 0.95734E-03 Markov E=    -402.0095445     t=    55868.1
Qu      14815 E=     -402.0095318880 steps=  324 RMS= 0.88274E-03 Markov E=    -402.0095445     t=    55868.9
Qu      14816 E=     -381.9925882980 steps=  785 RMS= 0.95406E-03 Markov E=    -402.0095319     t=    55872.2
Qu      14817 E=     -402.0108354202 steps=  728 RMS= 0.91963E-03 Markov E=    -402.0095319     t=    55875.2
Qu      14818 E=     -397.5055462642 steps=  742 RMS= 0.84361E-03 Markov E=    -402.0108354     t=    55878.1
Qu      14819 E=     -392.6413986418 steps=  728 RMS= 0.83356E-03 Markov E=    -402.0108354     t=    55881.0
Qu      14820 E=     -393.3118637984 steps=  650 RMS= 0.73958E-03 Markov E=    -402.0108354     t=    55883.5
Qu      14821 E=     -387.3376893860 steps=  570 RMS= 0.99884E-03 Markov E=    -402.0108354     t=    55885.5
Qu      14822 E=     -388.7576744981 steps=  930 RMS= 0.88213E-03 Markov E=    -402.0108354     t=    55889.4
Qu      14823 E=     -402.2003757331 steps=  343 RMS= 0.88962E-03 Markov E=    -402.0108354     t=    55890.3
Qu      14824 E=     -402.2003961508 steps=  429 RMS= 0.94106E-03 Markov E=    -402.2003757     t=    55891.7
Qu      14825 E=     -388.4100369366 steps=  853 RMS= 0.85235E-03 Markov E=    -402.2003962     t=    55895.3
Qu      14826 E=     -393.6995687755 steps=  452 RMS= 0.87466E-03 Markov E=    -402.2003962     t=    55896.7
WARNING - Quench   14827  did not converge
Qu      14827 E=  1008596.3602094100 steps=10000 RMS= 0.91218     Markov E=    -402.2003962     t=    55951.7
Qu      14828 E=     -402.2003881310 steps=  382 RMS= 0.78347E-03 Markov E=    -402.2003962     t=    55952.8
Qu      14829 E=     -402.5774312336 steps=  344 RMS= 0.91576E-03 Markov E=    -402.2003881     t=    55953.7
Qu      14830 E=     -394.1678085472 steps=  513 RMS= 0.92408E-03 Markov E=    -402.5774312     t=    55955.5
Qu      14831 E=     -398.5894152664 steps=  688 RMS= 0.86324E-03 Markov E=    -402.5774312     t=    55958.1
Qu      14832 E=     -381.9525356868 steps=  808 RMS= 0.91270E-03 Markov E=    -402.5774312     t=    55961.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14833  did not converge
Qu      14833 E=   966640.7375930055 steps= 6773 RMS= 0.30814E-01 Markov E=    -402.5774312     t=    55998.4
Qu      14834 E=     -386.1314439532 steps=  614 RMS= 0.95100E-03 Markov E=    -402.5774312     t=    56000.6
Qu      14835 E=     -393.1269706020 steps=  889 RMS= 0.89327E-03 Markov E=    -402.5774312     t=    56004.4
Qu      14836 E=     -402.5774405560 steps=  432 RMS= 0.91192E-03 Markov E=    -402.5774312     t=    56005.7
Qu      14837 E=     -397.8376345077 steps=  729 RMS= 0.93063E-03 Markov E=    -402.5774406     t=    56008.7
Qu      14838 E=     -402.5774559019 steps= 1264 RMS= 0.95349E-03 Markov E=    -402.5774406     t=    56014.4
Qu      14839 E=     -393.7731501216 steps=  462 RMS= 0.86266E-03 Markov E=    -402.5774559     t=    56015.9
Qu      14840 E=     -402.5774276492 steps=  365 RMS= 0.96996E-03 Markov E=    -402.5774559     t=    56016.9
Qu      14841 E=     -383.9362401637 steps=  859 RMS= 0.97770E-03 Markov E=    -402.5774276     t=    56020.5
Qu      14842 E=     -402.5774461186 steps=  681 RMS= 0.79511E-03 Markov E=    -402.5774276     t=    56023.2
Qu      14843 E=     -387.4894406966 steps=  359 RMS= 0.89327E-03 Markov E=    -402.5774461     t=    56024.2
Qu      14844 E=     -384.3612401822 steps=  627 RMS= 0.92162E-03 Markov E=    -402.5774461     t=    56026.6
Qu      14845 E=     -380.0061842284 steps=  604 RMS= 0.84282E-03 Markov E=    -402.5774461     t=    56028.8
Qu      14846 E=     -402.5774195902 steps=  347 RMS= 0.92620E-03 Markov E=    -402.5774461     t=    56029.8
Qu      14847 E=     -396.4356879984 steps=  382 RMS= 0.90878E-03 Markov E=    -402.5774196     t=    56030.9
Qu      14848 E=     -402.5774366841 steps=  335 RMS= 0.71956E-03 Markov E=    -402.5774196     t=    56031.8
Qu      14849 E=     2099.5216707814 steps= 1190 RMS= 0.67857E-03 Markov E=    -402.5774367     t=    56037.2
Qu      14850 E=     -401.9927194911 steps=  890 RMS= 0.95385E-03 Markov E=    -402.5774367     t=    56040.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      14851 E=     3282.2196941588 steps=  857 RMS= 0.86420E-03 Markov E=    -402.5774367     t=    56044.5
Qu      14852 E=     -396.4405907345 steps=  765 RMS= 0.80714E-03 Markov E=    -402.5774367     t=    56047.6
Qu      14853 E=     -394.0881614345 steps=  637 RMS= 0.87233E-03 Markov E=    -402.5774367     t=    56050.1
Qu      14854 E=     -363.5783903528 steps=  753 RMS= 0.67491E-03 Markov E=    -402.5774367     t=    56053.2
Qu      14855 E=     -397.7730429545 steps=  691 RMS= 0.97009E-03 Markov E=    -402.5774367     t=    56055.9
Qu      14856 E=     -394.6013202846 steps=  685 RMS= 0.97425E-03 Markov E=    -402.5774367     t=    56058.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14857  did not converge
Qu      14857 E=   294642.8566827735 steps= 4718 RMS= 0.10864E-02 Markov E=    -402.5774367     t=    56083.5
Qu      14858 E=     -395.0993603394 steps=  435 RMS= 0.79966E-03 Markov E=    -402.5774367     t=    56084.9
Qu      14859 E=     -395.7218314901 steps=  731 RMS= 0.79939E-03 Markov E=    -402.5774367     t=    56087.7
Qu      14860 E=     2075.9898820615 steps=  733 RMS= 0.87453E-03 Markov E=    -402.5774367     t=    56090.6
Qu      14861 E=     -403.1901152308 steps=  405 RMS= 0.95226E-03 Markov E=    -402.5774367     t=    56091.8
Qu      14862 E=     -402.5774206800 steps=  356 RMS= 0.87025E-03 Markov E=    -403.1901152     t=    56092.8
Qu      14863 E=     -403.1901169753 steps=  500 RMS= 0.87940E-03 Markov E=    -403.1901152     t=    56094.5
Qu      14864 E=     -403.1901074809 steps=  449 RMS= 0.95751E-03 Markov E=    -403.1901170     t=    56096.0
Qu      14865 E=     -396.0173279844 steps=  569 RMS= 0.93157E-03 Markov E=    -403.1901075     t=    56098.0
Qu      14866 E=     -387.1136144404 steps=  736 RMS= 0.87624E-03 Markov E=    -403.1901075     t=    56101.0
Qu      14867 E=     -396.4356494643 steps=  539 RMS= 0.98793E-03 Markov E=    -403.1901075     t=    56102.9
Qu      14868 E=     -398.1105285516 steps=  425 RMS= 0.92644E-03 Markov E=    -403.1901075     t=    56104.2
Qu      14869 E=     -402.3055799423 steps=  458 RMS= 0.97447E-03 Markov E=    -403.1901075     t=    56105.7
Qu      14870 E=     -391.6546030696 steps=  650 RMS= 0.73615E-03 Markov E=    -402.3055799     t=    56108.2
Qu      14871 E=     -381.8860309858 steps=  844 RMS= 0.76837E-03 Markov E=    -402.3055799     t=    56111.7
Qu      14872 E=     -398.4113749160 steps=  939 RMS= 0.69627E-03 Markov E=    -402.3055799     t=    56115.8
Qu      14873 E=     -402.3055588223 steps=  379 RMS= 0.92720E-03 Markov E=    -402.3055799     t=    56116.9
Qu      14874 E=     -381.9809610090 steps=  788 RMS= 0.85439E-03 Markov E=    -402.3055588     t=    56120.0
Qu      14875 E=     -383.3531227911 steps=  594 RMS= 0.96396E-03 Markov E=    -402.3055588     t=    56122.2
Qu      14876 E=     -392.5552912374 steps=  725 RMS= 0.91612E-03 Markov E=    -402.3055588     t=    56125.0
Qu      14877 E=     -403.3199698253 steps=  510 RMS= 0.90773E-03 Markov E=    -402.3055588     t=    56126.8
WARNING - Quench   14878  did not converge
Qu      14878 E=  1008023.6033053260 steps=10000 RMS= 0.87775E-01 Markov E=    -403.3199698     t=    56181.7
Qu      14879 E=     -361.0025050720 steps=  506 RMS= 0.91786E-03 Markov E=    -403.3199698     t=    56183.4
Qu      14880 E=     -384.1755248978 steps=  868 RMS= 0.83585E-03 Markov E=    -403.3199698     t=    56187.1
Qu      14881 E=     -396.3538983478 steps=  643 RMS= 0.67683E-03 Markov E=    -403.3199698     t=    56189.6
Qu      14882 E=     2080.9453681871 steps=  573 RMS= 0.94675E-03 Markov E=    -403.3199698     t=    56191.7
Qu      14883 E=     -396.0328136209 steps=  695 RMS= 0.96336E-03 Markov E=    -403.3199698     t=    56194.5
Qu      14884 E=     -396.2243102367 steps=  735 RMS= 0.95835E-03 Markov E=    -403.3199698     t=    56197.4
Qu      14885 E=     -395.5614455939 steps=  654 RMS= 0.98570E-03 Markov E=    -403.3199698     t=    56199.9
Qu      14886 E=     -403.3199661494 steps=  435 RMS= 0.90691E-03 Markov E=    -403.3199698     t=    56201.3
Qu      14887 E=     -403.3199747105 steps=  518 RMS= 0.94029E-03 Markov E=    -403.3199661     t=    56203.1
Qu      14888 E=     -396.6322432856 steps=  656 RMS= 0.91833E-03 Markov E=    -403.3199747     t=    56205.6
Qu      14889 E=     -397.4738008667 steps=  434 RMS= 0.93161E-03 Markov E=    -403.3199747     t=    56207.0
Qu      14890 E=     -389.4971109316 steps=  673 RMS= 0.96587E-03 Markov E=    -403.3199747     t=    56209.7
Qu      14891 E=     -382.9533562981 steps=  509 RMS= 0.98774E-03 Markov E=    -403.3199747     t=    56211.4
Qu      14892 E=     -403.3199208457 steps=  319 RMS= 0.93727E-03 Markov E=    -403.3199747     t=    56212.2
Qu      14893 E=     -393.1079268948 steps=  564 RMS= 0.82486E-03 Markov E=    -403.3199208     t=    56214.3
Qu      14894 E=     -403.3199470544 steps=  407 RMS= 0.93379E-03 Markov E=    -403.3199208     t=    56215.5
Qu      14895 E=     -391.6545929952 steps=  477 RMS= 0.84590E-03 Markov E=    -403.3199471     t=    56217.1
Qu      14896 E=     -391.0523380548 steps=  772 RMS= 0.91633E-03 Markov E=    -403.3199471     t=    56220.3
Qu      14897 E=     -387.9102488964 steps=  659 RMS= 0.97135E-03 Markov E=    -403.3199471     t=    56222.8
Qu      14898 E=     -403.3199769543 steps=  428 RMS= 0.94370E-03 Markov E=    -403.3199471     t=    56224.2
Qu      14899 E=     2097.9213339717 steps=  858 RMS= 0.81989E-03 Markov E=    -403.3199770     t=    56227.8
Qu      14900 E=     -403.3199552468 steps=  404 RMS= 0.97114E-03 Markov E=    -403.3199770     t=    56229.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      14901 E=     -396.6322293595 steps=  433 RMS= 0.91332E-03 Markov E=    -403.3199552     t=    56230.4
Qu      14902 E=     -403.3199780230 steps=  524 RMS= 0.85819E-03 Markov E=    -403.3199552     t=    56232.3
Qu      14903 E=     -399.2974236426 steps=  402 RMS= 0.92379E-03 Markov E=    -403.3199780     t=    56233.5
Qu      14904 E=     -402.5428996795 steps=  660 RMS= 0.74552E-03 Markov E=    -403.3199780     t=    56236.1
Qu      14905 E=     -389.8168214256 steps=  759 RMS= 0.46085E-03 Markov E=    -402.5428997     t=    56239.2
Qu      14906 E=     -390.2908032006 steps=  748 RMS= 0.98290E-03 Markov E=    -402.5428997     t=    56242.2
Qu      14907 E=     -402.5428484751 steps=  374 RMS= 0.82467E-03 Markov E=    -402.5428997     t=    56243.3
Qu      14908 E=     -396.4356789698 steps=  556 RMS= 0.92228E-03 Markov E=    -402.5428485     t=    56245.3
Qu      14909 E=     -396.6321960223 steps=  697 RMS= 0.88173E-03 Markov E=    -402.5428485     t=    56248.1
Qu      14910 E=     -396.6322472631 steps=  607 RMS= 0.77766E-03 Markov E=    -402.5428485     t=    56250.3
Qu      14911 E=     -402.5429012674 steps=  535 RMS= 0.93780E-03 Markov E=    -402.5428485     t=    56252.2
Qu      14912 E=     -396.8830729344 steps=  404 RMS= 0.95792E-03 Markov E=    -402.5429013     t=    56253.5
Qu      14913 E=     -392.4304718323 steps=  476 RMS= 0.96711E-03 Markov E=    -402.5429013     t=    56255.1
WARNING - Quench   14914  did not converge
Qu      14914 E=   557092.3315344736 steps=10000 RMS= 0.33888E-01 Markov E=    -402.5429013     t=    56309.6
Qu      14915 E=     -390.0523121978 steps=  617 RMS= 0.98803E-03 Markov E=    -402.5429013     t=    56312.0
Qu      14916 E=     -383.3208649072 steps=  724 RMS= 0.93442E-03 Markov E=    -402.5429013     t=    56314.9
Qu      14917 E=     -391.3551280280 steps=  455 RMS= 0.90430E-03 Markov E=    -402.5429013     t=    56316.4
Qu      14918 E=     -392.3808434832 steps=  714 RMS= 0.98387E-03 Markov E=    -402.5429013     t=    56319.2
Qu      14919 E=     -378.4585263822 steps=  998 RMS= 0.96199E-03 Markov E=    -402.5429013     t=    56323.5
Qu      14920 E=     -402.5428852139 steps=  470 RMS= 0.87961E-03 Markov E=    -402.5429013     t=    56325.0
Qu      14921 E=     -387.9610909810 steps=  703 RMS= 0.74930E-03 Markov E=    -402.5428852     t=    56327.8
Qu      14922 E=     1586.8301447843 steps=  625 RMS= 0.88767E-03 Markov E=    -402.5428852     t=    56330.1
Qu      14923 E=     -377.3407371599 steps=  453 RMS= 0.71521E-03 Markov E=    -402.5428852     t=    56331.6
Qu      14924 E=     -395.5641290812 steps=  740 RMS= 0.98614E-03 Markov E=    -402.5428852     t=    56334.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14925  did not converge
Qu      14925 E=   557876.6948146829 steps= 8266 RMS= 0.44494E-02 Markov E=    -402.5428852     t=    56380.0
Qu      14926 E=     -396.4434439512 steps=  566 RMS= 0.91907E-03 Markov E=    -402.5428852     t=    56382.1
Qu      14927 E=     -402.5428855303 steps=  727 RMS= 0.94480E-03 Markov E=    -402.5428852     t=    56385.0
Qu      14928 E=     -396.6321397799 steps=  458 RMS= 0.91491E-03 Markov E=    -402.5428855     t=    56386.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14929  did not converge
Qu      14929 E=   551064.5352714856 steps= 8504 RMS= 0.75844E-02 Markov E=    -402.5428855     t=    56431.4
Qu      14930 E=     -377.5043402897 steps=  445 RMS= 0.77297E-03 Markov E=    -402.5428855     t=    56432.8
Qu      14931 E=     -384.3398064649 steps=  683 RMS= 0.95872E-03 Markov E=    -402.5428855     t=    56435.5
Qu      14932 E=     2090.5945749929 steps=  472 RMS= 0.93830E-03 Markov E=    -402.5428855     t=    56437.0
Qu      14933 E=     -388.9658999408 steps=  551 RMS= 0.95126E-03 Markov E=    -402.5428855     t=    56439.0
Qu      14934 E=     -402.5429029956 steps=  469 RMS= 0.86640E-03 Markov E=    -402.5428855     t=    56440.5
Qu      14935 E=     -400.3714408783 steps=  716 RMS= 0.89065E-03 Markov E=    -402.5429030     t=    56443.4
Qu      14936 E=     -396.6322337725 steps=  520 RMS= 0.95415E-03 Markov E=    -402.5429030     t=    56445.1
Qu      14937 E=     -402.5428908784 steps=  416 RMS= 0.99888E-03 Markov E=    -402.5429030     t=    56446.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14938  did not converge
Qu      14938 E=     2595.7896667040 steps=   91 RMS=  39.105     Markov E=    -402.5428909     t=    56447.2
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      14939 E=     -388.0170908637 steps=  622 RMS= 0.84772E-03 Markov E=    -402.5428909     t=    56449.5
Qu      14940 E=     -402.5428912378 steps=  517 RMS= 0.90500E-03 Markov E=    -402.5428909     t=    56451.3
Qu      14941 E=     3280.7308918928 steps=  650 RMS= 0.97476E-03 Markov E=    -402.5428912     t=    56453.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14942  did not converge
Qu      14942 E=  1008591.2192217290 steps= 9215 RMS= 0.10449E-01 Markov E=    -402.5428912     t=    56504.8
Qu      14943 E=     -402.5429072745 steps=  381 RMS= 0.85285E-03 Markov E=    -402.5428912     t=    56506.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14944  did not converge
Qu      14944 E=   602097.3308053957 steps= 6675 RMS= 0.14016E-01 Markov E=    -402.5429073     t=    56542.5
Qu      14945 E=     -401.2918695922 steps=  433 RMS= 0.78634E-03 Markov E=    -402.5429073     t=    56543.9
Qu      14946 E=     -400.0786592104 steps=  603 RMS= 0.99247E-03 Markov E=    -401.2918696     t=    56546.1
Qu      14947 E=     -399.9392000875 steps=  376 RMS= 0.82384E-03 Markov E=    -401.2918696     t=    56547.2
Qu      14948 E=     -390.7550518820 steps=  468 RMS= 0.92798E-03 Markov E=    -399.9392001     t=    56548.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14949  did not converge
Qu      14949 E=     -384.8321537563 steps=  992 RMS= 0.41819E-02 Markov E=    -399.9392001     t=    56553.2
Qu      14950 E=     -399.9392257042 steps=  520 RMS= 0.90086E-03 Markov E=    -399.9392001     t=    56555.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      14951 E=     -379.4245374426 steps=  796 RMS= 0.98228E-03 Markov E=    -399.9392257     t=    56558.3
Qu      14952 E=     -401.2918671095 steps=  478 RMS= 0.99429E-03 Markov E=    -399.9392257     t=    56559.9
Qu      14953 E=     -388.8127829901 steps=  827 RMS= 0.98550E-03 Markov E=    -401.2918671     t=    56563.3
Qu      14954 E=     -393.4057664293 steps=  689 RMS= 0.84401E-03 Markov E=    -401.2918671     t=    56566.0
Qu      14955 E=     -394.8963839740 steps=  660 RMS= 0.97799E-03 Markov E=    -401.2918671     t=    56568.5
Qu      14956 E=     -399.4367850065 steps=  503 RMS= 0.96918E-03 Markov E=    -401.2918671     t=    56570.3
Qu      14957 E=     -390.5048102236 steps=  778 RMS= 0.56771E-03 Markov E=    -399.4367850     t=    56573.5
Qu      14958 E=     -390.4648109714 steps=  691 RMS= 0.92261E-03 Markov E=    -399.4367850     t=    56576.3
WARNING - Quench   14959  did not converge
Qu      14959 E=  1062526.3532093230 steps=10000 RMS=  2.5644     Markov E=    -399.4367850     t=    56629.7
Qu      14960 E=     -386.6826186045 steps=  506 RMS= 0.63047E-03 Markov E=    -399.4367850     t=    56631.4
Qu      14961 E=     -376.0443347003 steps= 1121 RMS= 0.88444E-03 Markov E=    -399.4367850     t=    56636.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14962  did not converge
Qu      14962 E=     -398.6856002773 steps=  984 RMS= 0.10851E-01 Markov E=    -399.4367850     t=    56640.7
Qu      14963 E=     -391.3808978251 steps=  506 RMS= 0.95023E-03 Markov E=    -399.4367850     t=    56642.4
Qu      14964 E=     -396.5439165084 steps=  443 RMS= 0.75724E-03 Markov E=    -399.4367850     t=    56643.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   14965  did not converge
Qu      14965 E=     -385.1118213730 steps=  976 RMS= 0.88035E-01 Markov E=    -399.4367850     t=    56648.1
Qu      14966 E=     -368.5691026484 steps=  558 RMS= 0.93847E-03 Markov E=    -399.4367850     t=    56650.0
Qu      14967 E=     -399.4367711612 steps=  349 RMS= 0.91611E-03 Markov E=    -399.4367850     t=    56651.0
Qu      14968 E=     -395.4519509292 steps=  407 RMS= 0.99472E-03 Markov E=    -399.4367712     t=    56652.2
Qu      14969 E=     -396.0647974317 steps=  708 RMS= 0.87010E-03 Markov E=    -399.4367712     t=    56655.0
Qu      14970 E=     -399.2263731012 steps=  531 RMS= 0.98259E-03 Markov E=    -399.4367712     t=    56656.9
Qu      14971 E=     -401.2392524252 steps=  390 RMS= 0.93552E-03 Markov E=    -399.2263731     t=    56658.0
Qu      14972 E=     -394.0380081353 steps=  491 RMS= 0.93830E-03 Markov E=    -401.2392524     t=    56659.6
Qu      14973 E=     -399.9392232895 steps=  533 RMS= 0.95699E-03 Markov E=    -401.2392524     t=    56661.5
Qu      14974 E=     -390.7506366869 steps=  643 RMS= 0.83690E-03 Markov E=    -401.2392524     t=    56664.0
Qu      14975 E=     3290.9959157232 steps=  835 RMS= 0.80228E-03 Markov E=    -401.2392524     t=    56667.5
Qu      14976 E=     -379.8697894464 steps=  639 RMS= 0.94957E-03 Markov E=    -401.2392524     t=    56670.0
Qu      14977 E=     -394.2510680941 steps=  592 RMS= 0.96279E-03 Markov E=    -401.2392524     t=    56672.2
Qu      14978 E=     -401.2393188799 steps=  412 RMS= 0.93039E-03 Markov E=    -401.2392524     t=    56673.4
Qu      14979 E=     -400.0661002727 steps=  458 RMS= 0.96397E-03 Markov E=    -401.2393189     t=    56674.9
Qu      14980 E=     -396.2586205439 steps=  583 RMS= 0.91125E-03 Markov E=    -400.0661003     t=    56677.1
Qu      14981 E=     -391.4473809847 steps=  648 RMS= 0.88171E-03 Markov E=    -400.0661003     t=    56679.6
Qu      14982 E=     -381.8773432754 steps=  717 RMS= 0.76888E-03 Markov E=    -400.0661003     t=    56682.3
Qu      14983 E=     -400.0660042820 steps=  331 RMS= 0.80496E-03 Markov E=    -400.0661003     t=    56683.2
Qu      14984 E=     -386.0709590176 steps=  592 RMS= 0.79291E-03 Markov E=    -400.0660043     t=    56685.4
Qu      14985 E=     -383.0829659063 steps=  762 RMS= 0.55493E-03 Markov E=    -400.0660043     t=    56688.4
Qu      14986 E=     -384.5166760242 steps=  607 RMS= 0.79013E-03 Markov E=    -400.0660043     t=    56690.7
Qu      14987 E=     -368.7061519162 steps=  876 RMS= 0.94511E-03 Markov E=    -400.0660043     t=    56694.2
Qu      14988 E=     -381.8771804923 steps=  701 RMS= 0.84120E-03 Markov E=    -400.0660043     t=    56696.9
Qu      14989 E=     -397.2230137325 steps=  516 RMS= 0.96196E-03 Markov E=    -400.0660043     t=    56698.7
Qu      14990 E=     2085.0256269015 steps=  493 RMS= 0.89301E-03 Markov E=    -400.0660043     t=    56700.3
Qu      14991 E=     -397.2230503102 steps=  516 RMS= 0.84718E-03 Markov E=    -400.0660043     t=    56702.1
Qu      14992 E=     -397.2230640141 steps=  405 RMS= 0.89649E-03 Markov E=    -397.2230503     t=    56703.3
Qu      14993 E=     -396.6378752679 steps=  534 RMS= 0.84027E-03 Markov E=    -397.2230640     t=    56705.2
Qu      14994 E=     -396.6378749175 steps=  381 RMS= 0.92957E-03 Markov E=    -396.6378753     t=    56706.4
Qu      14995 E=     -393.3477647760 steps=  510 RMS= 0.75396E-03 Markov E=    -396.6378749     t=    56708.1
Qu      14996 E=     -396.6378906114 steps=  356 RMS= 0.99087E-03 Markov E=    -396.6378749     t=    56709.2
Qu      14997 E=     -390.6226359593 steps=  810 RMS= 0.64758E-03 Markov E=    -396.6378906     t=    56712.6
Qu      14998 E=     -394.4254187924 steps=  659 RMS= 0.77350E-03 Markov E=    -396.6378906     t=    56715.1
Qu      14999 E=     -396.6378914234 steps=  646 RMS= 0.90947E-03 Markov E=    -396.6378906     t=    56717.7
Qu      15000 E=     -393.0477524806 steps=  452 RMS= 0.92348E-03 Markov E=    -396.6378914     t=    56719.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      15001 E=     -390.1110276782 steps=  707 RMS= 0.88955E-03 Markov E=    -396.6378914     t=    56722.0
Qu      15002 E=     -396.2585900804 steps=  483 RMS= 0.92239E-03 Markov E=    -396.6378914     t=    56723.6
Qu      15003 E=     -396.8025121879 steps=  505 RMS= 0.90186E-03 Markov E=    -396.2585901     t=    56725.3
Qu      15004 E=     -397.6321292378 steps=  611 RMS= 0.99372E-03 Markov E=    -396.8025122     t=    56727.6
Qu      15005 E=     -386.6374407353 steps=  481 RMS= 0.96963E-03 Markov E=    -397.6321292     t=    56729.2
Qu      15006 E=     -399.8254857837 steps=  482 RMS= 0.98373E-03 Markov E=    -397.6321292     t=    56730.8
Qu      15007 E=     -399.1208575718 steps=  700 RMS= 0.97915E-03 Markov E=    -399.8254858     t=    56733.5
Qu      15008 E=     -400.7949285782 steps=  377 RMS= 0.92561E-03 Markov E=    -399.1208576     t=    56734.6
Qu      15009 E=     -395.3283967439 steps=  512 RMS= 0.90287E-03 Markov E=    -400.7949286     t=    56736.4
Qu      15010 E=     -383.4849693887 steps=  619 RMS= 0.99909E-03 Markov E=    -400.7949286     t=    56738.8
Qu      15011 E=     -393.1148635219 steps=  493 RMS= 0.86748E-03 Markov E=    -400.7949286     t=    56740.4
Qu      15012 E=     -385.9539289908 steps=  423 RMS= 0.88826E-03 Markov E=    -400.7949286     t=    56741.7
Qu      15013 E=     -398.3306657378 steps=  651 RMS= 0.89074E-03 Markov E=    -400.7949286     t=    56744.3
Qu      15014 E=     -383.5584716763 steps=  864 RMS= 0.84390E-03 Markov E=    -400.7949286     t=    56748.0
Qu      15015 E=     -385.1616329261 steps=  872 RMS= 0.74579E-03 Markov E=    -400.7949286     t=    56751.7
Qu      15016 E=     -400.7949366051 steps=  418 RMS= 0.92840E-03 Markov E=    -400.7949286     t=    56752.9
Qu      15017 E=     -400.7949255245 steps=  409 RMS= 0.71507E-03 Markov E=    -400.7949366     t=    56754.2
Qu      15018 E=     -400.7949174543 steps=  368 RMS= 0.97107E-03 Markov E=    -400.7949255     t=    56755.2
Qu      15019 E=     -392.8620482864 steps= 1002 RMS= 0.87171E-03 Markov E=    -400.7949175     t=    56759.6
Qu      15020 E=     -400.7949056666 steps=  399 RMS= 0.84856E-03 Markov E=    -400.7949175     t=    56760.7
Qu      15021 E=     -401.3635266394 steps=  657 RMS= 0.89687E-03 Markov E=    -400.7949057     t=    56763.2
Qu      15022 E=     -401.3633612907 steps=  411 RMS= 0.87652E-03 Markov E=    -401.3635266     t=    56764.5
Qu      15023 E=     -391.8562763415 steps=  668 RMS= 0.96516E-03 Markov E=    -401.3633613     t=    56767.1
Qu      15024 E=     -392.8972749238 steps=  412 RMS= 0.89347E-03 Markov E=    -401.3633613     t=    56768.3
Qu      15025 E=     -389.2846081189 steps=  690 RMS= 0.69676E-03 Markov E=    -401.3633613     t=    56771.0
Qu      15026 E=     -401.3633742807 steps=  472 RMS= 0.88467E-03 Markov E=    -401.3633613     t=    56772.5
Qu      15027 E=     -387.5856544658 steps=  662 RMS= 0.97923E-03 Markov E=    -401.3633743     t=    56775.1
Qu      15028 E=     -381.7382932633 steps=  862 RMS= 0.89555E-03 Markov E=    -401.3633743     t=    56778.7
Qu      15029 E=     -390.8775116435 steps=  458 RMS= 0.91854E-03 Markov E=    -401.3633743     t=    56780.2
Qu      15030 E=     -401.3633598145 steps=  556 RMS= 0.97374E-03 Markov E=    -401.3633743     t=    56782.1
Qu      15031 E=     -388.1110175503 steps=  693 RMS= 0.94150E-03 Markov E=    -401.3633598     t=    56784.8
Qu      15032 E=     -401.3633635161 steps=  552 RMS= 0.69362E-03 Markov E=    -401.3633598     t=    56786.8
Qu      15033 E=     -389.8779645715 steps=  588 RMS= 0.96255E-03 Markov E=    -401.3633635     t=    56789.0
Qu      15034 E=     -399.1448108821 steps=  508 RMS= 0.94134E-03 Markov E=    -401.3633635     t=    56790.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15035  did not converge
Qu      15035 E=   374103.3916342639 steps= 9140 RMS= 0.71100E-02 Markov E=    -401.3633635     t=    56841.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15036  did not converge
Qu      15036 E=  1108889.6266142330 steps=  217 RMS=  91.595     Markov E=    -401.3633635     t=    56843.0
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle62.713 IICD=    30
LYS   8 in SEG  1 has failed the amide bond check with angle68.610 IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu      15037 E=     -387.2428607762 steps=  686 RMS= 0.81456E-03 Markov E=    -401.3633635     t=    56845.7
Qu      15038 E=     -387.6987967012 steps=  546 RMS= 0.72170E-03 Markov E=    -401.3633635     t=    56847.6
Qu      15039 E=     -401.3633489497 steps=  456 RMS= 0.96885E-03 Markov E=    -401.3633635     t=    56849.0
Qu      15040 E=     -396.2193003074 steps=  425 RMS= 0.74364E-03 Markov E=    -401.3633489     t=    56850.4
Qu      15041 E=     -401.3638132424 steps=  841 RMS= 0.83273E-03 Markov E=    -401.3633489     t=    56853.9
Qu      15042 E=     -396.7214141979 steps=  406 RMS= 0.95865E-03 Markov E=    -401.3638132     t=    56855.1
Qu      15043 E=     -397.4998910645 steps=  471 RMS= 0.93109E-03 Markov E=    -401.3638132     t=    56856.6
Qu      15044 E=     -392.7308677881 steps=  476 RMS= 0.69682E-03 Markov E=    -401.3638132     t=    56858.2
Qu      15045 E=     -396.7214296890 steps=  555 RMS= 0.91878E-03 Markov E=    -401.3638132     t=    56860.2
Qu      15046 E=     -401.3633573162 steps=  405 RMS= 0.74585E-03 Markov E=    -401.3638132     t=    56861.4
Qu      15047 E=     -395.5689259735 steps=  380 RMS= 0.99847E-03 Markov E=    -401.3633573     t=    56862.5
Qu      15048 E=     -401.2387295176 steps=  443 RMS= 0.72417E-03 Markov E=    -401.3633573     t=    56863.9
Qu      15049 E=     -391.4317014539 steps=  458 RMS= 0.99950E-03 Markov E=    -401.2387295     t=    56865.4
Qu      15050 E=     -395.8280837898 steps=  539 RMS= 0.98940E-03 Markov E=    -401.2387295     t=    56867.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      15051 E=     -369.1667320972 steps=  590 RMS= 0.89157E-03 Markov E=    -401.2387295     t=    56869.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15052  did not converge
Qu      15052 E=   556219.2828083535 steps= 5259 RMS= 0.13205E-01 Markov E=    -401.2387295     t=    56896.9
Qu      15053 E=     -401.2387014607 steps=  312 RMS= 0.83300E-03 Markov E=    -401.2387295     t=    56897.8
Qu      15054 E=     -387.6988007624 steps=  746 RMS= 0.88246E-03 Markov E=    -401.2387015     t=    56900.7
Qu      15055 E=     -401.2387171325 steps=  373 RMS= 0.94126E-03 Markov E=    -401.2387015     t=    56901.8
Qu      15056 E=     -399.0515609247 steps=  474 RMS= 0.89654E-03 Markov E=    -401.2387171     t=    56903.3
Qu      15057 E=     -395.9609222608 steps= 1053 RMS= 0.81759E-03 Markov E=    -401.2387171     t=    56907.8
Qu      15058 E=     -401.2387251154 steps= 1066 RMS= 0.96487E-03 Markov E=    -401.2387171     t=    56912.5
Qu      15059 E=     -399.8649981902 steps=  619 RMS= 0.93553E-03 Markov E=    -401.2387251     t=    56914.9
Qu      15060 E=     -399.8649988700 steps=  623 RMS= 0.98571E-03 Markov E=    -399.8649982     t=    56917.2
Qu      15061 E=     -392.9294498572 steps=  474 RMS= 0.87623E-03 Markov E=    -399.8649989     t=    56918.8
WARNING - Quench   15062  did not converge
Qu      15062 E=  1008596.6734702370 steps=10000 RMS= 0.45890     Markov E=    -399.8649989     t=    56973.6
Qu      15063 E=     -391.0133301455 steps=  439 RMS= 0.96377E-03 Markov E=    -399.8649989     t=    56975.0
Qu      15064 E=     -399.8649703915 steps=  341 RMS= 0.98594E-03 Markov E=    -399.8649989     t=    56976.0
Qu      15065 E=     -396.2193000034 steps=  729 RMS= 0.92652E-03 Markov E=    -399.8649704     t=    56978.8
Qu      15066 E=     -389.6335117812 steps=  599 RMS= 0.64376E-03 Markov E=    -399.8649704     t=    56981.0
Qu      15067 E=     -377.1779248934 steps=  591 RMS= 0.97976E-03 Markov E=    -399.8649704     t=    56983.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15068  did not converge
Qu      15068 E=     -386.4801405165 steps=  988 RMS= 0.60258E-01 Markov E=    -399.8649704     t=    56987.5
Qu      15069 E=     -401.2387317823 steps=  691 RMS= 0.59684E-03 Markov E=    -399.8649704     t=    56990.2
Qu      15070 E=     -401.0441057739 steps=  430 RMS= 0.85478E-03 Markov E=    -401.2387318     t=    56991.6
Qu      15071 E=     -395.3650969082 steps=  613 RMS= 0.77656E-03 Markov E=    -401.0441058     t=    56993.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15072  did not converge
Qu      15072 E=   557877.6948322431 steps= 3177 RMS= 0.84873E-02 Markov E=    -401.0441058     t=    57010.6
Qu      15073 E=     -391.0724559458 steps=  492 RMS= 0.92167E-03 Markov E=    -401.0441058     t=    57012.2
Qu      15074 E=     -401.0440854776 steps=  532 RMS= 0.95050E-03 Markov E=    -401.0441058     t=    57014.1
Qu      15075 E=     -379.1045402972 steps=  733 RMS= 0.87146E-03 Markov E=    -401.0440855     t=    57016.9
Qu      15076 E=     -382.8540899796 steps=  494 RMS= 0.93712E-03 Markov E=    -401.0440855     t=    57018.5
Qu      15077 E=     -393.0015285379 steps=  479 RMS= 0.97203E-03 Markov E=    -401.0440855     t=    57020.1
Qu      15078 E=     -385.9439779279 steps=  613 RMS= 0.99280E-03 Markov E=    -401.0440855     t=    57022.4
Qu      15079 E=     -401.5143907134 steps=  341 RMS= 0.89221E-03 Markov E=    -401.0440855     t=    57023.3
Qu      15080 E=     -402.3616025690 steps=  428 RMS= 0.99082E-03 Markov E=    -401.5143907     t=    57024.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15081  did not converge
Qu      15081 E=  1064155.0106976680 steps=  226 RMS=  87.273     Markov E=    -402.3616026     t=    57026.1
Qu      15082 E=     -384.4508134534 steps=  575 RMS= 0.96510E-03 Markov E=    -402.3616026     t=    57028.2
Qu      15083 E=     -401.2386830129 steps=  387 RMS= 0.99050E-03 Markov E=    -402.3616026     t=    57029.3
WARNING - Quench   15084  did not converge
Qu      15084 E=   978007.8138171133 steps=10000 RMS=  3.1001     Markov E=    -401.2386830     t=    57084.5
Qu      15085 E=     -394.6681364903 steps=  556 RMS= 0.94677E-03 Markov E=    -401.2386830     t=    57086.5
Qu      15086 E=     -396.7214361327 steps=  616 RMS= 0.87990E-03 Markov E=    -401.2386830     t=    57088.9
Qu      15087 E=     -402.6201057459 steps=  386 RMS= 0.70447E-03 Markov E=    -401.2386830     t=    57090.0
WARNING - Quench   15088  did not converge
Qu      15088 E=  1008592.1739281530 steps=10000 RMS= 0.10189     Markov E=    -402.6201057     t=    57145.6
Qu      15089 E=     -386.4513946375 steps=  775 RMS= 0.97707E-03 Markov E=    -402.6201057     t=    57148.6
Qu      15090 E=     -390.0115021865 steps=  693 RMS= 0.99547E-03 Markov E=    -402.6201057     t=    57151.4
Qu      15091 E=     -402.6200845129 steps=  447 RMS= 0.89697E-03 Markov E=    -402.6201057     t=    57152.8
Qu      15092 E=     -402.9676710511 steps=  473 RMS= 0.92016E-03 Markov E=    -402.6200845     t=    57154.3
Qu      15093 E=     -391.2619788997 steps=  372 RMS= 0.78046E-03 Markov E=    -402.9676711     t=    57155.4
Qu      15094 E=     -391.2620272591 steps=  450 RMS= 0.75621E-03 Markov E=    -402.9676711     t=    57156.8
Qu      15095 E=     -380.1368916928 steps=  701 RMS= 0.81402E-03 Markov E=    -402.9676711     t=    57159.5
Qu      15096 E=     -402.9632158945 steps=  525 RMS= 0.99372E-03 Markov E=    -402.9676711     t=    57161.3
Qu      15097 E=     2100.3379324365 steps=  572 RMS= 0.99961E-03 Markov E=    -402.9632159     t=    57163.4
Qu      15098 E=     -380.2032158453 steps=  539 RMS= 0.89232E-03 Markov E=    -402.9632159     t=    57165.3
Qu      15099 E=     -402.9676477491 steps=  312 RMS= 0.87180E-03 Markov E=    -402.9632159     t=    57166.1
Qu      15100 E=     -402.9676700650 steps=  370 RMS= 0.79952E-03 Markov E=    -402.9676477     t=    57167.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      15101 E=     -390.3600434760 steps=  546 RMS= 0.98659E-03 Markov E=    -402.9676701     t=    57169.2
Qu      15102 E=     -389.9828753617 steps=  514 RMS= 0.84664E-03 Markov E=    -402.9676701     t=    57171.0
Qu      15103 E=     -382.9858398336 steps=  478 RMS= 0.80452E-03 Markov E=    -402.9676701     t=    57172.6
Qu      15104 E=     -402.3557384591 steps=  410 RMS= 0.84360E-03 Markov E=    -402.9676701     t=    57173.9
Qu      15105 E=     -389.7343357120 steps=  549 RMS= 0.97185E-03 Markov E=    -402.9676701     t=    57175.9
Qu      15106 E=     -392.1740843443 steps=  324 RMS= 0.89718E-03 Markov E=    -402.9676701     t=    57176.8
Qu      15107 E=     -386.8092587817 steps= 1176 RMS= 0.94712E-03 Markov E=    -402.9676701     t=    57182.1
Qu      15108 E=     -402.3557198500 steps=  373 RMS= 0.92713E-03 Markov E=    -402.9676701     t=    57183.2
Qu      15109 E=     -384.0430476196 steps=  583 RMS= 0.95728E-03 Markov E=    -402.9676701     t=    57185.3
Qu      15110 E=     -389.4221383445 steps=  834 RMS= 0.79508E-03 Markov E=    -402.9676701     t=    57188.9
Qu      15111 E=     -390.1546089264 steps=  888 RMS= 0.95883E-03 Markov E=    -402.9676701     t=    57192.7
Qu      15112 E=     -383.8112718829 steps=  916 RMS= 0.85405E-03 Markov E=    -402.9676701     t=    57196.7
Qu      15113 E=     -402.3557360423 steps=  488 RMS= 0.95760E-03 Markov E=    -402.9676701     t=    57198.3
Qu      15114 E=     -380.0495064809 steps=  932 RMS= 0.65293E-03 Markov E=    -402.9676701     t=    57202.3
Qu      15115 E=     -402.9676605961 steps=  402 RMS= 0.99176E-03 Markov E=    -402.9676701     t=    57203.5
Qu      15116 E=     -384.0378860789 steps=  852 RMS= 0.82396E-03 Markov E=    -402.9676606     t=    57207.0
Qu      15117 E=     -396.2411991155 steps=  375 RMS= 0.90977E-03 Markov E=    -402.9676606     t=    57208.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15118  did not converge
Qu      15118 E=  1264646.1458660260 steps= 7495 RMS= 0.16762E-01 Markov E=    -402.9676606     t=    57249.6
Qu      15119 E=     -402.9676630800 steps=  325 RMS= 0.92941E-03 Markov E=    -402.9676606     t=    57250.5
Qu      15120 E=     -402.3557261329 steps=  401 RMS= 0.91780E-03 Markov E=    -402.9676631     t=    57251.7
Qu      15121 E=     -387.9114620560 steps=  786 RMS= 0.78395E-03 Markov E=    -402.3557261     t=    57255.0
Qu      15122 E=     -387.6014507437 steps=  681 RMS= 0.84365E-03 Markov E=    -402.3557261     t=    57257.6
Qu      15123 E=     -388.1744773290 steps=  746 RMS= 0.75583E-03 Markov E=    -402.3557261     t=    57260.6
Qu      15124 E=     -380.9617359837 steps=  600 RMS= 0.89912E-03 Markov E=    -402.3557261     t=    57262.8
Qu      15125 E=     -393.5063870483 steps=  499 RMS= 0.95362E-03 Markov E=    -402.3557261     t=    57264.5
Qu      15126 E=     -402.3557170381 steps=  287 RMS= 0.94436E-03 Markov E=    -402.3557261     t=    57265.3
Qu      15127 E=     -389.4377249626 steps=  606 RMS= 0.91036E-03 Markov E=    -402.3557170     t=    57267.6
Qu      15128 E=     -386.5064266095 steps=  681 RMS= 0.82839E-03 Markov E=    -402.3557170     t=    57270.2
Qu      15129 E=   147682.5660377152 steps= 5229 RMS= 0.91451E-03 Markov E=    -402.3557170     t=    57298.0
Qu      15130 E=     -402.3557004788 steps=  285 RMS= 0.87965E-03 Markov E=    -402.3557170     t=    57298.7
Qu      15131 E=     -402.3512699151 steps=  440 RMS= 0.90036E-03 Markov E=    -402.3557005     t=    57300.1
Qu      15132 E=     -386.0557416504 steps=  681 RMS= 0.98724E-03 Markov E=    -402.3512699     t=    57302.7
Qu      15133 E=     -402.3866469650 steps=  855 RMS= 0.95744E-03 Markov E=    -402.3512699     t=    57306.3
Qu      15134 E=     -390.3690776424 steps=  769 RMS= 0.99317E-03 Markov E=    -402.3866470     t=    57309.5
Qu      15135 E=     -390.0313675445 steps=  481 RMS= 0.95482E-03 Markov E=    -402.3866470     t=    57311.1
Qu      15136 E=     -402.0228565663 steps=  325 RMS= 0.98355E-03 Markov E=    -402.3866470     t=    57312.0
Qu      15137 E=     -382.0421705937 steps=  501 RMS= 0.70467E-03 Markov E=    -402.3866470     t=    57313.6
Qu      15138 E=     -392.1126045785 steps=  365 RMS= 0.91660E-03 Markov E=    -402.3866470     t=    57314.6
Qu      15139 E=     -393.6433218783 steps=  654 RMS= 0.93277E-03 Markov E=    -402.3866470     t=    57317.1
Qu      15140 E=     -396.0612570288 steps=  489 RMS= 0.86082E-03 Markov E=    -402.3866470     t=    57318.8
Qu      15141 E=   147612.1651125208 steps= 4004 RMS= 0.94735E-03 Markov E=    -402.3866470     t=    57340.0
Qu      15142 E=     -393.5063668380 steps=  425 RMS= 0.87598E-03 Markov E=    -402.3866470     t=    57341.3
Qu      15143 E=     -388.0018567071 steps=  455 RMS= 0.96949E-03 Markov E=    -402.3866470     t=    57342.8
Qu      15144 E=     -383.0127632360 steps=  572 RMS= 0.84736E-03 Markov E=    -402.3866470     t=    57344.9
Qu      15145 E=     -402.3557386119 steps=  341 RMS= 0.84197E-03 Markov E=    -402.3866470     t=    57345.8
Qu      15146 E=     -402.3557117834 steps=  370 RMS= 0.85373E-03 Markov E=    -402.3557386     t=    57346.9
Qu      15147 E=     -396.2412182685 steps=  438 RMS= 0.85687E-03 Markov E=    -402.3557118     t=    57348.3
Qu      15148 E=     -394.5468263537 steps=  604 RMS= 0.78344E-03 Markov E=    -402.3557118     t=    57350.6
Qu      15149 E=     -392.7508941760 steps=  460 RMS= 0.66677E-03 Markov E=    -402.3557118     t=    57352.1
Qu      15150 E=     -383.6605178784 steps=  754 RMS= 0.69938E-03 Markov E=    -402.3557118     t=    57355.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      15151 E=     -402.9676514522 steps=  463 RMS= 0.99715E-03 Markov E=    -402.3557118     t=    57356.5
Qu      15152 E=     -372.0101267160 steps= 1139 RMS= 0.90467E-03 Markov E=    -402.9676515     t=    57361.6
Qu      15153 E=     -402.9676388741 steps=  321 RMS= 0.84886E-03 Markov E=    -402.9676515     t=    57362.4
Qu      15154 E=     -389.6716541786 steps=  477 RMS= 0.72786E-03 Markov E=    -402.9676389     t=    57364.0
Qu      15155 E=     -402.6200867462 steps=  418 RMS= 0.95033E-03 Markov E=    -402.9676389     t=    57365.3
Qu      15156 E=     -402.9676615707 steps=  448 RMS= 0.97561E-03 Markov E=    -402.6200867     t=    57366.7
Qu      15157 E=     -392.0060585878 steps=  641 RMS= 0.92820E-03 Markov E=    -402.9676616     t=    57369.1
Qu      15158 E=   147610.9095335792 steps= 4093 RMS= 0.54347E-03 Markov E=    -402.9676616     t=    57390.7
Qu      15159 E=     -379.9507384740 steps=  471 RMS= 0.98569E-03 Markov E=    -402.9676616     t=    57392.3
Qu      15160 E=     -402.9676616679 steps=  418 RMS= 0.94710E-03 Markov E=    -402.9676616     t=    57393.6
Qu      15161 E=     -387.2421133601 steps=  544 RMS= 0.97544E-03 Markov E=    -402.9676617     t=    57395.5
Qu      15162 E=     -402.3557316986 steps=  363 RMS= 0.96977E-03 Markov E=    -402.9676617     t=    57396.5
Qu      15163 E=     -402.9676660241 steps=  591 RMS= 0.94289E-03 Markov E=    -402.3557317     t=    57398.7
Qu      15164 E=     -396.1062923866 steps=  400 RMS= 0.75994E-03 Markov E=    -402.9676660     t=    57399.9
Qu      15165 E=     -386.9458160577 steps=  678 RMS= 0.96594E-03 Markov E=    -402.9676660     t=    57402.5
Qu      15166 E=     -393.8109619345 steps=  500 RMS= 0.99061E-03 Markov E=    -402.9676660     t=    57404.2
Qu      15167 E=     -402.9676665435 steps=  360 RMS= 0.91883E-03 Markov E=    -402.9676660     t=    57405.2
Qu      15168 E=     -402.9676530363 steps=  334 RMS= 0.78429E-03 Markov E=    -402.9676665     t=    57406.2
Qu      15169 E=     2095.9046098068 steps=  481 RMS= 0.92590E-03 Markov E=    -402.9676530     t=    57407.7
Qu      15170 E=     2084.3216163585 steps=  714 RMS= 0.85228E-03 Markov E=    -402.9676530     t=    57410.6
Qu      15171 E=   147618.7401847989 steps= 5071 RMS= 0.59377E-03 Markov E=    -402.9676530     t=    57437.5
Qu      15172 E=     2099.6821602909 steps=  642 RMS= 0.92777E-03 Markov E=    -402.9676530     t=    57439.9
Qu      15173 E=   147681.3895803178 steps= 3773 RMS= 0.99013E-03 Markov E=    -402.9676530     t=    57459.8
Qu      15174 E=     -390.7825046600 steps=  583 RMS= 0.95428E-03 Markov E=    -402.9676530     t=    57461.9
Qu      15175 E=     -378.9438497423 steps=  867 RMS= 0.86147E-03 Markov E=    -402.9676530     t=    57465.6
Qu      15176 E=     -402.9676709977 steps=  447 RMS= 0.86563E-03 Markov E=    -402.9676530     t=    57467.0
Qu      15177 E=     -382.4996189957 steps=  771 RMS= 0.89723E-03 Markov E=    -402.9676710     t=    57470.1
Qu      15178 E=     -400.9124570442 steps=  377 RMS= 0.81281E-03 Markov E=    -402.9676710     t=    57471.2
Qu      15179 E=     -396.2412241986 steps=  526 RMS= 0.93451E-03 Markov E=    -402.9676710     t=    57473.0
Qu      15180 E=     -402.3557268049 steps=  340 RMS= 0.81608E-03 Markov E=    -402.9676710     t=    57474.0
Qu      15181 E=     -402.9676472208 steps=  421 RMS= 0.92192E-03 Markov E=    -402.3557268     t=    57475.3
Qu      15182 E=     -402.9676527936 steps=  355 RMS= 0.96872E-03 Markov E=    -402.9676472     t=    57476.3
Qu      15183 E=     -396.2411873370 steps=  437 RMS= 0.87976E-03 Markov E=    -402.9676528     t=    57477.6
Qu      15184 E=     2096.9957732149 steps=  667 RMS= 0.71320E-03 Markov E=    -402.9676528     t=    57480.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15185  did not converge
Qu      15185 E=   557896.3929047642 steps= 6839 RMS= 0.55397E-02 Markov E=    -402.9676528     t=    57517.7
Qu      15186 E=     -400.9124826464 steps=  677 RMS= 0.97289E-03 Markov E=    -402.9676528     t=    57520.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15187  did not converge
Qu      15187 E=   557878.6980760274 steps= 7704 RMS= 0.78461E-02 Markov E=    -402.9676528     t=    57562.7
Qu      15188 E=     -396.2412178881 steps=  448 RMS= 0.98701E-03 Markov E=    -402.9676528     t=    57564.1
Qu      15189 E=     -394.4572435004 steps=  536 RMS= 0.85573E-03 Markov E=    -402.9676528     t=    57566.0
Qu      15190 E=     -367.9446370122 steps=  805 RMS= 0.94362E-03 Markov E=    -402.9676528     t=    57569.4
Qu      15191 E=     -395.5430747850 steps=  365 RMS= 0.94751E-03 Markov E=    -402.9676528     t=    57570.4
Qu      15192 E=     -396.2412050364 steps=  516 RMS= 0.81263E-03 Markov E=    -402.9676528     t=    57572.2
Qu      15193 E=     -402.9676530479 steps=  394 RMS= 0.88687E-03 Markov E=    -402.9676528     t=    57573.3
Qu      15194 E=     -398.5160360622 steps=  452 RMS= 0.99668E-03 Markov E=    -402.9676530     t=    57574.8
Qu      15195 E=     -397.6435988320 steps=  394 RMS= 0.96601E-03 Markov E=    -402.9676530     t=    57576.0
Qu      15196 E=     -393.6056472060 steps=  835 RMS= 0.99906E-03 Markov E=    -402.9676530     t=    57579.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15197  did not converge
Qu      15197 E=   557892.4647038598 steps= 6228 RMS= 0.31733E-01 Markov E=    -402.9676530     t=    57612.9
Qu      15198 E=     -398.5729604452 steps=  765 RMS= 0.88892E-03 Markov E=    -402.9676530     t=    57616.0
Qu      15199 E=     -397.9006717649 steps=  353 RMS= 0.90903E-03 Markov E=    -398.5729604     t=    57617.0
Qu      15200 E=     -383.7113949860 steps=  440 RMS= 0.88048E-03 Markov E=    -397.9006718     t=    57618.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      15201 E=     2089.8125621668 steps=  875 RMS= 0.97963E-03 Markov E=    -397.9006718     t=    57622.2
Qu      15202 E=     -390.2677076698 steps=  550 RMS= 0.83708E-03 Markov E=    -397.9006718     t=    57624.2
Qu      15203 E=     2085.0845188775 steps=  687 RMS= 0.65133E-03 Markov E=    -397.9006718     t=    57626.9
Qu      15204 E=     -393.7703231949 steps=  381 RMS= 0.90767E-03 Markov E=    -397.9006718     t=    57628.1
Qu      15205 E=     -389.2027025685 steps=  554 RMS= 0.97322E-03 Markov E=    -397.9006718     t=    57630.0
Qu      15206 E=     -394.6525780567 steps=  489 RMS= 0.94620E-03 Markov E=    -397.9006718     t=    57631.7
Qu      15207 E=     -402.3557237240 steps=  783 RMS= 0.79133E-03 Markov E=    -397.9006718     t=    57634.9
Qu      15208 E=     -402.3557330017 steps=  469 RMS= 0.98205E-03 Markov E=    -402.3557237     t=    57636.4
Qu      15209 E=     -388.2078078916 steps=  670 RMS= 0.93572E-03 Markov E=    -402.3557330     t=    57639.1
Qu      15210 E=     -396.2412187150 steps=  418 RMS= 0.97487E-03 Markov E=    -402.3557330     t=    57640.4
Qu      15211 E=     -393.5063388839 steps=  379 RMS= 0.85839E-03 Markov E=    -402.3557330     t=    57641.5
Qu      15212 E=     -396.9392199694 steps=  575 RMS= 0.81992E-03 Markov E=    -402.3557330     t=    57643.6
Qu      15213 E=     -390.2211857459 steps=  823 RMS= 0.57546E-03 Markov E=    -402.3557330     t=    57647.0
Qu      15214 E=     -385.1233952969 steps=  646 RMS= 0.74737E-03 Markov E=    -402.3557330     t=    57649.5
Qu      15215 E=     -392.4317616718 steps=  445 RMS= 0.78677E-03 Markov E=    -402.3557330     t=    57650.9
Qu      15216 E=     -388.1083009116 steps=  940 RMS= 0.56518E-03 Markov E=    -402.3557330     t=    57654.9
Qu      15217 E=     -402.3557362074 steps=  451 RMS= 0.89706E-03 Markov E=    -402.3557330     t=    57656.4
Qu      15218 E=     -402.3557440667 steps=  685 RMS= 0.79726E-03 Markov E=    -402.3557362     t=    57659.1
Qu      15219 E=     -394.6506920692 steps=  784 RMS= 0.74038E-03 Markov E=    -402.3557441     t=    57662.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15220  did not converge
Qu      15220 E=  1264655.1603368220 steps= 7459 RMS= 0.26859E-01 Markov E=    -402.3557441     t=    57703.1
Qu      15221 E=     -394.2528224981 steps=  469 RMS= 0.73081E-03 Markov E=    -402.3557441     t=    57704.6
Qu      15222 E=     -384.6586431985 steps=  993 RMS= 0.87847E-03 Markov E=    -402.3557441     t=    57708.7
Qu      15223 E=     -391.0724620908 steps=  508 RMS= 0.97083E-03 Markov E=    -402.3557441     t=    57710.4
Qu      15224 E=     -402.3557396945 steps=  373 RMS= 0.93894E-03 Markov E=    -402.3557441     t=    57711.5
Qu      15225 E=     -402.3557281672 steps=  622 RMS= 0.93679E-03 Markov E=    -402.3557397     t=    57713.9
Qu      15226 E=     -369.9390105505 steps=  855 RMS= 0.73518E-03 Markov E=    -402.3557282     t=    57717.5
Qu      15227 E=     -396.9392133086 steps=  480 RMS= 0.81750E-03 Markov E=    -402.3557282     t=    57719.1
Qu      15228 E=     -395.8651115559 steps=  440 RMS= 0.98496E-03 Markov E=    -402.3557282     t=    57720.5
Qu      15229 E=   147615.9232341654 steps= 3409 RMS= 0.61183E-03 Markov E=    -402.3557282     t=    57738.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15230  did not converge
Qu      15230 E=   560584.7950826169 steps=  315 RMS=  20744.     Markov E=    -402.3557282     t=    57739.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle60.248 IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      15231 E=     -396.9391831762 steps=  361 RMS= 0.89175E-03 Markov E=    -402.3557282     t=    57740.9
Qu      15232 E=     -398.0381340948 steps=  515 RMS= 0.91167E-03 Markov E=    -402.3557282     t=    57742.6
Qu      15233 E=     -375.2937928723 steps=  749 RMS= 0.72796E-03 Markov E=    -402.3557282     t=    57745.6
Qu      15234 E=     -390.7642823131 steps=  468 RMS= 0.91688E-03 Markov E=    -402.3557282     t=    57747.1
Qu      15235 E=     -391.9032163294 steps=  597 RMS= 0.96695E-03 Markov E=    -402.3557282     t=    57749.4
Qu      15236 E=     -384.3209665753 steps=  667 RMS= 0.88808E-03 Markov E=    -402.3557282     t=    57752.0
Qu      15237 E=     -402.0713842065 steps=  582 RMS= 0.97966E-03 Markov E=    -402.3557282     t=    57754.1
Qu      15238 E=     -395.9609135547 steps=  443 RMS= 0.83130E-03 Markov E=    -402.0713842     t=    57755.5
Qu      15239 E=     -402.0711366220 steps=  503 RMS= 0.98050E-03 Markov E=    -402.0713842     t=    57757.2
Qu      15240 E=     -403.0871314154 steps=  507 RMS= 0.96967E-03 Markov E=    -402.0711366     t=    57759.0
Qu      15241 E=     -391.5686333780 steps=  569 RMS= 0.80084E-03 Markov E=    -403.0871314     t=    57761.0
Qu      15242 E=     -383.2129132657 steps=  645 RMS= 0.85220E-03 Markov E=    -403.0871314     t=    57763.5
Qu      15243 E=     -392.4692131705 steps=  738 RMS= 0.92593E-03 Markov E=    -403.0871314     t=    57766.5
Qu      15244 E=     4446.6166738042 steps=  746 RMS= 0.72385E-03 Markov E=    -403.0871314     t=    57769.5
Qu      15245 E=     -403.0871318458 steps=  380 RMS= 0.88505E-03 Markov E=    -403.0871314     t=    57770.7
Qu      15246 E=     -399.3177748923 steps=  699 RMS= 0.87712E-03 Markov E=    -403.0871318     t=    57773.4
Qu      15247 E=     -387.2713795957 steps=  659 RMS= 0.75037E-03 Markov E=    -403.0871318     t=    57776.0
Qu      15248 E=     -403.0871376750 steps=  431 RMS= 0.87442E-03 Markov E=    -403.0871318     t=    57777.3
Qu      15249 E=     2115.8472476109 steps=  944 RMS= 0.86301E-03 Markov E=    -403.0871377     t=    57781.3
Qu      15250 E=     -395.5569523457 steps=  524 RMS= 0.87382E-03 Markov E=    -403.0871377     t=    57783.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      15251 E=     -394.9427261112 steps=  756 RMS= 0.97750E-03 Markov E=    -403.0871377     t=    57786.2
Qu      15252 E=     -388.4082432211 steps=  636 RMS= 0.80708E-03 Markov E=    -403.0871377     t=    57788.6
Qu      15253 E=     -394.3488916625 steps=  427 RMS= 0.95162E-03 Markov E=    -403.0871377     t=    57789.9
Qu      15254 E=     -403.0871427571 steps=  439 RMS= 0.93591E-03 Markov E=    -403.0871377     t=    57791.3
Qu      15255 E=     -388.3125580540 steps=  959 RMS= 0.79186E-03 Markov E=    -403.0871428     t=    57795.4
Qu      15256 E=     -399.2549322832 steps=  727 RMS= 0.77404E-03 Markov E=    -403.0871428     t=    57798.4
Qu      15257 E=     -390.6433326827 steps=  520 RMS= 0.72404E-03 Markov E=    -403.0871428     t=    57800.2
Qu      15258 E=     -403.0871379155 steps=  418 RMS= 0.72424E-03 Markov E=    -403.0871428     t=    57801.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15259  did not converge
Qu      15259 E=  1073904.1388510510 steps= 5976 RMS= 0.48202E-01 Markov E=    -403.0871379     t=    57834.0
Qu      15260 E=     -403.0870390103 steps=  339 RMS= 0.79052E-03 Markov E=    -403.0871379     t=    57834.9
Qu      15261 E=     -390.8435105612 steps=  506 RMS= 0.93553E-03 Markov E=    -403.0870390     t=    57836.6
Qu      15262 E=     -389.8456263945 steps=  731 RMS= 0.58826E-03 Markov E=    -403.0870390     t=    57839.6
Qu      15263 E=     -390.7823159741 steps=  526 RMS= 0.97750E-03 Markov E=    -403.0870390     t=    57841.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15264  did not converge
Qu      15264 E=   557884.6604356846 steps= 6034 RMS= 0.15015E-01 Markov E=    -403.0870390     t=    57873.9
Qu      15265 E=     -403.0871303357 steps=  412 RMS= 0.94546E-03 Markov E=    -403.0870390     t=    57875.2
Qu      15266 E=     -394.9828070432 steps=  479 RMS= 0.85238E-03 Markov E=    -403.0871303     t=    57876.8
Qu      15267 E=     -396.1389700920 steps=  382 RMS= 0.99651E-03 Markov E=    -403.0871303     t=    57877.9
Qu      15268 E=     -395.4117183149 steps=  444 RMS= 0.99171E-03 Markov E=    -403.0871303     t=    57879.3
Qu      15269 E=     -395.4118033845 steps=  538 RMS= 0.63454E-03 Markov E=    -403.0871303     t=    57881.2
Qu      15270 E=     -396.0372272390 steps=  851 RMS= 0.85918E-03 Markov E=    -403.0871303     t=    57884.7
Qu      15271 E=     -403.0870986435 steps=  418 RMS= 0.81721E-03 Markov E=    -403.0871303     t=    57885.9
Qu      15272 E=     2094.4488085447 steps=  677 RMS= 0.64543E-03 Markov E=    -403.0870986     t=    57888.6
Qu      15273 E=     -403.0870964745 steps=  351 RMS= 0.96342E-03 Markov E=    -403.0870986     t=    57889.5
Qu      15274 E=     -399.4494017966 steps=  721 RMS= 0.82697E-03 Markov E=    -403.0870965     t=    57892.4
Qu      15275 E=     -403.0871417109 steps=  495 RMS= 0.95254E-03 Markov E=    -403.0870965     t=    57894.0
Qu      15276 E=     -403.0870724273 steps=  364 RMS= 0.97690E-03 Markov E=    -403.0871417     t=    57895.1
Qu      15277 E=     -389.8966635386 steps=  507 RMS= 0.92832E-03 Markov E=    -403.0870724     t=    57896.8
Qu      15278 E=     -373.9069947045 steps=  673 RMS= 0.85501E-03 Markov E=    -403.0870724     t=    57899.4
Qu      15279 E=     -403.0871377550 steps=  405 RMS= 0.77856E-03 Markov E=    -403.0870724     t=    57900.7
Qu      15280 E=     -380.2320117444 steps=  623 RMS= 0.71601E-03 Markov E=    -403.0871378     t=    57903.0
Qu      15281 E=     2103.5118151218 steps=  621 RMS= 0.75507E-03 Markov E=    -403.0871378     t=    57905.3
Qu      15282 E=     -395.4117869934 steps=  629 RMS= 0.91039E-03 Markov E=    -403.0871378     t=    57907.8
Qu      15283 E=     -399.4241627546 steps=  719 RMS= 0.68709E-03 Markov E=    -403.0871378     t=    57910.7
Qu      15284 E=     2092.9458342436 steps=  615 RMS= 0.85607E-03 Markov E=    -399.4241628     t=    57913.0
Qu      15285 E=     -385.1352672744 steps=  732 RMS= 0.92646E-03 Markov E=    -399.4241628     t=    57916.0
Qu      15286 E=     -391.9259264807 steps=  399 RMS= 0.95815E-03 Markov E=    -399.4241628     t=    57917.2
Qu      15287 E=     -386.0335127473 steps=  384 RMS= 0.94097E-03 Markov E=    -399.4241628     t=    57918.3
Qu      15288 E=     -399.4241571048 steps=  425 RMS= 0.90405E-03 Markov E=    -399.4241628     t=    57919.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15289  did not converge
Qu      15289 E=   557884.9330970555 steps= 4997 RMS= 0.32295E-02 Markov E=    -399.4241571     t=    57946.6
Qu      15290 E=     -399.4241495002 steps=  307 RMS= 0.78885E-03 Markov E=    -399.4241571     t=    57947.5
Qu      15291 E=     -376.0626860806 steps=  523 RMS= 0.99648E-03 Markov E=    -399.4241495     t=    57949.3
Qu      15292 E=     -399.9327706619 steps=  593 RMS= 0.96994E-03 Markov E=    -399.4241495     t=    57951.5
Qu      15293 E=     -384.0212489041 steps=  463 RMS= 0.82078E-03 Markov E=    -399.9327707     t=    57953.0
Qu      15294 E=     -396.8779068931 steps=  347 RMS= 0.79634E-03 Markov E=    -399.9327707     t=    57954.0
Qu      15295 E=     -391.8821439904 steps=  573 RMS= 0.91423E-03 Markov E=    -396.8779069     t=    57956.0
Qu      15296 E=     -390.2913306654 steps=  605 RMS= 0.76936E-03 Markov E=    -396.8779069     t=    57958.2
Qu      15297 E=     2118.6035688525 steps=  729 RMS= 0.64171E-03 Markov E=    -396.8779069     t=    57961.0
Qu      15298 E=     -397.8223093823 steps=  322 RMS= 0.89903E-03 Markov E=    -396.8779069     t=    57961.9
Qu      15299 E=     -392.3801615023 steps=  469 RMS= 0.99276E-03 Markov E=    -397.8223094     t=    57963.5
Qu      15300 E=     2098.3643931678 steps=  832 RMS= 0.98673E-03 Markov E=    -397.8223094     t=    57967.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      15301 E=     -391.4954972173 steps=  541 RMS= 0.89808E-03 Markov E=    -397.8223094     t=    57968.9
Qu      15302 E=     -395.2706559789 steps=  521 RMS= 0.93594E-03 Markov E=    -397.8223094     t=    57970.8
Qu      15303 E=     -397.8223052461 steps=  553 RMS= 0.78396E-03 Markov E=    -397.8223094     t=    57972.8
Qu      15304 E=     -359.3628942225 steps=  857 RMS= 0.83163E-03 Markov E=    -397.8223052     t=    57976.3
Qu      15305 E=     -389.2705166764 steps=  338 RMS= 0.84528E-03 Markov E=    -397.8223052     t=    57977.2
Qu      15306 E=     -390.8325113188 steps=  398 RMS= 0.94484E-03 Markov E=    -397.8223052     t=    57978.4
Qu      15307 E=     -397.8222851747 steps=  309 RMS= 0.95952E-03 Markov E=    -397.8223052     t=    57979.2
Qu      15308 E=     -397.8222965923 steps=  495 RMS= 0.95650E-03 Markov E=    -397.8222852     t=    57980.9
Qu      15309 E=     -397.8222842533 steps=  338 RMS= 0.99612E-03 Markov E=    -397.8222966     t=    57981.8
Qu      15310 E=     -384.7505780908 steps=  833 RMS= 0.78504E-03 Markov E=    -397.8222843     t=    57985.2
Qu      15311 E=     -390.1253945655 steps=  452 RMS= 0.87965E-03 Markov E=    -397.8222843     t=    57986.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15312  did not converge
Qu      15312 E=   563078.2859410065 steps= 4825 RMS= 0.82968E-02 Markov E=    -397.8222843     t=    58012.6
Qu      15313 E=     -397.8222849470 steps=  344 RMS= 0.93510E-03 Markov E=    -397.8222843     t=    58013.5
Qu      15314 E=     -390.3459432973 steps=  522 RMS= 0.99464E-03 Markov E=    -397.8222849     t=    58015.3
Qu      15315 E=     -395.7817052184 steps=  400 RMS= 0.85425E-03 Markov E=    -397.8222849     t=    58016.5
Qu      15316 E=     -393.5289926470 steps=  348 RMS= 0.92574E-03 Markov E=    -395.7817052     t=    58017.5
Qu      15317 E=     -385.7793607495 steps=  404 RMS= 0.89364E-03 Markov E=    -395.7817052     t=    58018.7
Qu      15318 E=     -395.7817246339 steps=  465 RMS= 0.92308E-03 Markov E=    -395.7817052     t=    58020.2
Qu      15319 E=     -390.8340932890 steps=  758 RMS= 0.93746E-03 Markov E=    -395.7817246     t=    58023.2
Qu      15320 E=     -396.9524478334 steps=  518 RMS= 0.83012E-03 Markov E=    -395.7817246     t=    58025.0
Qu      15321 E=     5465.5077304688 steps=  850 RMS= 0.87385E-03 Markov E=    -396.9524478     t=    58028.6
Qu      15322 E=     -384.9347373444 steps=  932 RMS= 0.84188E-03 Markov E=    -396.9524478     t=    58032.7
Qu      15323 E=     -386.9358398416 steps=  469 RMS= 0.79440E-03 Markov E=    -396.9524478     t=    58034.2
Qu      15324 E=     -397.1066036365 steps=  383 RMS= 0.94613E-03 Markov E=    -396.9524478     t=    58035.3
Qu      15325 E=     -397.1065792336 steps=  301 RMS= 0.98027E-03 Markov E=    -397.1066036     t=    58036.1
Qu      15326 E=     -397.1066032878 steps=  371 RMS= 0.92950E-03 Markov E=    -397.1065792     t=    58037.2
Qu      15327 E=     -397.1066219471 steps=  549 RMS= 0.93817E-03 Markov E=    -397.1066033     t=    58039.1
Qu      15328 E=     -378.4499201194 steps=  608 RMS= 0.99069E-03 Markov E=    -397.1066219     t=    58041.4
Qu      15329 E=     -389.4934692495 steps=  472 RMS= 0.89104E-03 Markov E=    -397.1066219     t=    58042.9
Qu      15330 E=     -387.0581650147 steps=  458 RMS= 0.84345E-03 Markov E=    -397.1066219     t=    58044.4
Qu      15331 E=     -399.1133987025 steps=  710 RMS= 0.91535E-03 Markov E=    -397.1066219     t=    58047.3
Qu      15332 E=     -392.4276946379 steps=  632 RMS= 0.99324E-03 Markov E=    -399.1133987     t=    58049.7
Qu      15333 E=     -399.1133976685 steps=  316 RMS= 0.82636E-03 Markov E=    -399.1133987     t=    58050.5
Qu      15334 E=     -390.8296423566 steps=  457 RMS= 0.80176E-03 Markov E=    -399.1133977     t=    58052.0
Qu      15335 E=     -400.2109563850 steps=  393 RMS= 0.91683E-03 Markov E=    -399.1133977     t=    58053.1
Qu      15336 E=     -400.2109428460 steps=  334 RMS= 0.95437E-03 Markov E=    -400.2109564     t=    58054.0
Qu      15337 E=     -400.2109518661 steps=  321 RMS= 0.87855E-03 Markov E=    -400.2109428     t=    58054.9
Qu      15338 E=     -397.1065956006 steps=  361 RMS= 0.98469E-03 Markov E=    -400.2109519     t=    58055.9
Qu      15339 E=     -400.2109445831 steps=  304 RMS= 0.87427E-03 Markov E=    -400.2109519     t=    58056.7
Qu      15340 E=     -392.1136032889 steps=  481 RMS= 0.94862E-03 Markov E=    -400.2109446     t=    58058.3
Qu      15341 E=     -388.7967772680 steps=  547 RMS= 0.93647E-03 Markov E=    -400.2109446     t=    58060.3
Qu      15342 E=     -388.4269146764 steps=  506 RMS= 0.82845E-03 Markov E=    -400.2109446     t=    58062.0
Qu      15343 E=     -400.2109454234 steps=  422 RMS= 0.82529E-03 Markov E=    -400.2109446     t=    58063.3
Qu      15344 E=     -373.7967445960 steps=  848 RMS= 0.84419E-03 Markov E=    -400.2109454     t=    58066.7
Qu      15345 E=     -398.1245080295 steps=  601 RMS= 0.94239E-03 Markov E=    -400.2109454     t=    58069.0
Qu      15346 E=     -400.2109552727 steps=  296 RMS= 0.89323E-03 Markov E=    -400.2109454     t=    58069.7
Qu      15347 E=     -386.0579455935 steps=  770 RMS= 0.96944E-03 Markov E=    -400.2109553     t=    58072.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15348  did not converge
Qu      15348 E=     -392.7239259696 steps=  989 RMS=  1.9359     Markov E=    -400.2109553     t=    58077.1
Qu      15349 E=     -400.2109508642 steps=  337 RMS= 0.89413E-03 Markov E=    -400.2109553     t=    58078.0
Qu      15350 E=     -400.2109573077 steps=  291 RMS= 0.94012E-03 Markov E=    -400.2109509     t=    58078.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      15351 E=     -400.2109493052 steps=  325 RMS= 0.96451E-03 Markov E=    -400.2109573     t=    58079.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15352  did not converge
Qu      15352 E=   557886.0612436401 steps= 6315 RMS= 0.41721E-02 Markov E=    -400.2109493     t=    58113.8
Qu      15353 E=     -386.1923668873 steps=  453 RMS= 0.94624E-03 Markov E=    -400.2109493     t=    58115.2
Qu      15354 E=     -400.0553287860 steps=  711 RMS= 0.90917E-03 Markov E=    -400.2109493     t=    58118.0
Qu      15355 E=     -387.3545452579 steps=  673 RMS= 0.80292E-03 Markov E=    -400.0553288     t=    58120.6
Qu      15356 E=     -395.0712823222 steps=  605 RMS= 0.97013E-03 Markov E=    -400.0553288     t=    58122.9
Qu      15357 E=     -398.9630049493 steps=  515 RMS= 0.95793E-03 Markov E=    -400.0553288     t=    58124.7
Qu      15358 E=     -384.6421235332 steps=  483 RMS= 0.92087E-03 Markov E=    -398.9630049     t=    58126.3
Qu      15359 E=     -397.5358753536 steps=  430 RMS= 0.85217E-03 Markov E=    -398.9630049     t=    58127.7
Qu      15360 E=     -397.5358599991 steps=  347 RMS= 0.95193E-03 Markov E=    -398.9630049     t=    58128.6
Qu      15361 E=     -382.2740825247 steps=  507 RMS= 0.84151E-03 Markov E=    -398.9630049     t=    58130.4
Qu      15362 E=     -392.0361440110 steps=  409 RMS= 0.82011E-03 Markov E=    -398.9630049     t=    58131.6
Qu      15363 E=     -378.7608348213 steps=  922 RMS= 0.78915E-03 Markov E=    -398.9630049     t=    58135.6
Qu      15364 E=     -392.0242490685 steps=  521 RMS= 0.99026E-03 Markov E=    -398.9630049     t=    58137.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15365  did not converge
Qu      15365 E=   430563.7501409785 steps= 5219 RMS= 0.41130E-02 Markov E=    -398.9630049     t=    58166.0
Qu      15366 E=     -391.8679537872 steps=  525 RMS= 0.92562E-03 Markov E=    -398.9630049     t=    58167.8
Qu      15367 E=     -389.8745503918 steps=  486 RMS= 0.85659E-03 Markov E=    -398.9630049     t=    58169.5
Qu      15368 E=     -386.7284193027 steps=  365 RMS= 0.77443E-03 Markov E=    -398.9630049     t=    58170.5
Qu      15369 E=     -398.9629571320 steps=  318 RMS= 0.92584E-03 Markov E=    -398.9630049     t=    58171.4
Qu      15370 E=     -383.6871852475 steps=  782 RMS= 0.96637E-03 Markov E=    -398.9629571     t=    58174.5
Qu      15371 E=     -391.4950379865 steps=  432 RMS= 0.94836E-03 Markov E=    -398.9629571     t=    58175.9
Qu      15372 E=   147616.9620525906 steps= 3997 RMS= 0.80057E-03 Markov E=    -398.9629571     t=    58197.0
Qu      15373 E=     -389.2974955533 steps=  947 RMS= 0.99264E-03 Markov E=    -398.9629571     t=    58201.1
Qu      15374 E=     -396.8613056226 steps=  617 RMS= 0.81313E-03 Markov E=    -398.9629571     t=    58203.4
Qu      15375 E=     -392.7619962122 steps=  401 RMS= 0.74616E-03 Markov E=    -396.8613056     t=    58204.6
Qu      15376 E=     -384.2792684828 steps=  467 RMS= 0.86642E-03 Markov E=    -392.7619962     t=    58206.1
Qu      15377 E=     -396.8613142944 steps=  531 RMS= 0.63360E-03 Markov E=    -392.7619962     t=    58208.0
Qu      15378 E=     -388.3979835258 steps=  675 RMS= 0.91177E-03 Markov E=    -396.8613143     t=    58210.7
Qu      15379 E=     -396.8615071971 steps=  520 RMS= 0.94660E-03 Markov E=    -396.8613143     t=    58212.5
Qu      15380 E=     -396.8612841656 steps=  374 RMS= 0.93978E-03 Markov E=    -396.8615072     t=    58213.6
Qu      15381 E=     -398.9629670710 steps=  353 RMS= 0.90489E-03 Markov E=    -396.8612842     t=    58214.6
Qu      15382 E=     -382.1227151312 steps=  610 RMS= 0.74876E-03 Markov E=    -398.9629671     t=    58216.9
Qu      15383 E=     -398.9629595070 steps=  452 RMS= 0.91613E-03 Markov E=    -398.9629671     t=    58218.3
Qu      15384 E=     -398.9629437672 steps=  317 RMS= 0.99866E-03 Markov E=    -398.9629595     t=    58219.2
Qu      15385 E=     -381.1094191474 steps=  507 RMS= 0.93152E-03 Markov E=    -398.9629438     t=    58220.9
Qu      15386 E=     -388.2350023511 steps=  532 RMS= 0.97949E-03 Markov E=    -398.9629438     t=    58222.8
Qu      15387 E=     -391.4910613953 steps=  604 RMS= 0.97409E-03 Markov E=    -398.9629438     t=    58225.0
Qu      15388 E=     -398.9629497724 steps=  422 RMS= 0.99278E-03 Markov E=    -398.9629438     t=    58226.3
Qu      15389 E=     -396.8779211130 steps=  393 RMS= 0.99661E-03 Markov E=    -398.9629498     t=    58227.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15390  did not converge
Qu      15390 E=   147621.8963276783 steps= 4377 RMS= 0.15279E-02 Markov E=    -398.9629498     t=    58250.9
Qu      15391 E=     -381.0711027091 steps=  508 RMS= 0.66045E-03 Markov E=    -398.9629498     t=    58252.6
Qu      15392 E=   147620.6336353355 steps= 3453 RMS= 0.94107E-03 Markov E=    -398.9629498     t=    58270.6
Qu      15393 E=     -389.8609956083 steps=  393 RMS= 0.94581E-03 Markov E=    -398.9629498     t=    58271.8
Qu      15394 E=     -372.7439084262 steps= 1074 RMS= 0.43851E-03 Markov E=    -398.9629498     t=    58276.6
Qu      15395 E=     -388.7765080467 steps=  514 RMS= 0.96768E-03 Markov E=    -398.9629498     t=    58278.3
Qu      15396 E=     -390.2697831990 steps=  426 RMS= 0.96029E-03 Markov E=    -398.9629498     t=    58279.6
Qu      15397 E=     -397.8397417116 steps=  331 RMS= 0.81812E-03 Markov E=    -398.9629498     t=    58280.6
Qu      15398 E=     -398.9784258970 steps=  571 RMS= 0.89571E-03 Markov E=    -397.8397417     t=    58282.6
Qu      15399 E=     -388.2205184093 steps=  404 RMS= 0.98549E-03 Markov E=    -398.9784259     t=    58283.8
Qu      15400 E=     -392.0361454066 steps=  447 RMS= 0.92229E-03 Markov E=    -398.9784259     t=    58285.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      15401 E=     -386.0389186759 steps=  524 RMS= 0.69301E-03 Markov E=    -398.9784259     t=    58287.1
Qu      15402 E=     -398.9629403866 steps=  270 RMS= 0.98467E-03 Markov E=    -398.9784259     t=    58287.7
Qu      15403 E=     -390.2258177722 steps=  366 RMS= 0.98944E-03 Markov E=    -398.9629404     t=    58288.8
Qu      15404 E=     -398.9629509411 steps=  310 RMS= 0.76030E-03 Markov E=    -398.9629404     t=    58289.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15405  did not converge
Qu      15405 E=   557884.6965638502 steps= 3862 RMS= 0.33502E-02 Markov E=    -398.9629509     t=    58310.4
Qu      15406 E=     -387.0343545860 steps=  696 RMS= 0.93793E-03 Markov E=    -398.9629509     t=    58313.1
Qu      15407 E=     -397.5358615486 steps=  342 RMS= 0.92248E-03 Markov E=    -398.9629509     t=    58314.1
Qu      15408 E=     -377.5414816233 steps=  789 RMS= 0.88647E-03 Markov E=    -397.5358615     t=    58317.3
Qu      15409 E=     -392.3817240574 steps=  545 RMS= 0.99169E-03 Markov E=    -397.5358615     t=    58319.3
Qu      15410 E=     -377.4935815092 steps=  509 RMS= 0.86026E-03 Markov E=    -397.5358615     t=    58321.0
Qu      15411 E=     -385.7996502518 steps=  472 RMS= 0.83264E-03 Markov E=    -397.5358615     t=    58322.5
Qu      15412 E=     -390.9521449874 steps=  604 RMS= 0.74532E-03 Markov E=    -397.5358615     t=    58324.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15413  did not converge
Qu      15413 E=   606231.2637322762 steps=  309 RMS=  748.72     Markov E=    -397.5358615     t=    58326.1
TRP   9 in SEG  1 has failed the amide bond check with angle60.735 IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      15414 E=     -385.5334966850 steps=  620 RMS= 0.91036E-03 Markov E=    -397.5358615     t=    58328.5
Qu      15415 E=     -397.5358751464 steps=  420 RMS= 0.99338E-03 Markov E=    -397.5358615     t=    58329.7
Qu      15416 E=     2115.5188462784 steps=  600 RMS= 0.89325E-03 Markov E=    -397.5358751     t=    58331.9
Qu      15417 E=     -386.8190435500 steps=  613 RMS= 0.66603E-03 Markov E=    -397.5358751     t=    58334.2
Qu      15418 E=     -392.0361134915 steps=  633 RMS= 0.83570E-03 Markov E=    -397.5358751     t=    58336.6
Qu      15419 E=     5467.9066662533 steps=  915 RMS= 0.54128E-03 Markov E=    -397.5358751     t=    58340.5
Qu      15420 E=     -382.4063799288 steps=  731 RMS= 0.86894E-03 Markov E=    -397.5358751     t=    58343.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15421  did not converge
Qu      15421 E=   563073.5961326846 steps= 5464 RMS= 0.64172E-02 Markov E=    -397.5358751     t=    58373.2
Qu      15422 E=     -397.5358695667 steps=  393 RMS= 0.99325E-03 Markov E=    -397.5358751     t=    58374.3
Qu      15423 E=     -391.4950387508 steps=  470 RMS= 0.90379E-03 Markov E=    -397.5358696     t=    58375.8
Qu      15424 E=     -392.0361297998 steps=  403 RMS= 0.98219E-03 Markov E=    -397.5358696     t=    58377.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15425  did not converge
Qu      15425 E=  1008596.0660201750 steps= 6371 RMS= 0.10973E-01 Markov E=    -397.5358696     t=    58411.8
Qu      15426 E=     -391.4749135741 steps=  526 RMS= 0.95826E-03 Markov E=    -397.5358696     t=    58413.6
Qu      15427 E=     -382.4923864836 steps=  721 RMS= 0.65638E-03 Markov E=    -397.5358696     t=    58416.6
Qu      15428 E=     -391.7442352215 steps=  434 RMS= 0.95804E-03 Markov E=    -397.5358696     t=    58417.9
Qu      15429 E=     -397.5358875303 steps=  388 RMS= 0.89098E-03 Markov E=    -397.5358696     t=    58419.1
Qu      15430 E=     -390.8800544827 steps=  527 RMS= 0.98615E-03 Markov E=    -397.5358875     t=    58421.0
Qu      15431 E=     -397.5358838104 steps=  507 RMS= 0.88695E-03 Markov E=    -397.5358875     t=    58422.7
Qu      15432 E=     -397.5358815283 steps=  292 RMS= 0.97068E-03 Markov E=    -397.5358838     t=    58423.4
Qu      15433 E=     -397.5358601898 steps=  328 RMS= 0.83111E-03 Markov E=    -397.5358815     t=    58424.3
Qu      15434 E=     -398.9629616523 steps=  421 RMS= 0.84492E-03 Markov E=    -397.5358602     t=    58425.6
Qu      15435 E=     -384.9347261803 steps=  635 RMS= 0.84222E-03 Markov E=    -398.9629617     t=    58428.1
Qu      15436 E=     -398.9629602837 steps=  395 RMS= 0.98749E-03 Markov E=    -398.9629617     t=    58429.2
Qu      15437 E=     -398.9629492766 steps=  378 RMS= 0.93827E-03 Markov E=    -398.9629603     t=    58430.3
WARNING - Quench   15438  did not converge
Qu      15438 E=   604232.8346650837 steps=10000 RMS= 0.84635     Markov E=    -398.9629493     t=    58485.2
Qu      15439 E=     -383.4745521582 steps=  503 RMS= 0.99669E-03 Markov E=    -398.9629493     t=    58486.9
Qu      15440 E=     -375.8818867258 steps=  604 RMS= 0.84536E-03 Markov E=    -398.9629493     t=    58489.1
Qu      15441 E=     -397.8223083900 steps=  432 RMS= 0.74436E-03 Markov E=    -398.9629493     t=    58490.5
Qu      15442 E=     -398.9629193957 steps=  331 RMS= 0.99844E-03 Markov E=    -398.9629493     t=    58491.4
Qu      15443 E=     -383.6871964233 steps=  759 RMS= 0.87689E-03 Markov E=    -398.9629194     t=    58494.4
Qu      15444 E=     -391.2486731478 steps=  405 RMS= 0.84604E-03 Markov E=    -398.9629194     t=    58495.6
Qu      15445 E=     -392.2277741372 steps=  764 RMS= 0.91025E-03 Markov E=    -398.9629194     t=    58498.7
Qu      15446 E=     -387.1396149725 steps=  464 RMS= 0.99303E-03 Markov E=    -398.9629194     t=    58500.2
Qu      15447 E=     2985.4235192522 steps=  667 RMS= 0.97608E-03 Markov E=    -398.9629194     t=    58502.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15448  did not converge
Qu      15448 E=  1264648.1463375810 steps= 9500 RMS= 0.11836E-01 Markov E=    -398.9629194     t=    58555.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15449  did not converge
Qu      15449 E=   557901.9387032005 steps= 5013 RMS= 0.66880E-02 Markov E=    -398.9629194     t=    58582.1
Qu      15450 E=     -379.7824956245 steps=  842 RMS= 0.80249E-03 Markov E=    -398.9629194     t=    58585.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      15451 E=     -386.3854434483 steps=  440 RMS= 0.97988E-03 Markov E=    -398.9629194     t=    58587.0
Qu      15452 E=     -398.9629628325 steps=  502 RMS= 0.96074E-03 Markov E=    -398.9629194     t=    58588.7
Qu      15453 E=     -396.8613023050 steps=  622 RMS= 0.80994E-03 Markov E=    -398.9629628     t=    58591.0
Qu      15454 E=     -382.4255533732 steps=  825 RMS= 0.97471E-03 Markov E=    -396.8613023     t=    58594.4
Qu      15455 E=     -386.7894053567 steps=  579 RMS= 0.91724E-03 Markov E=    -396.8613023     t=    58596.5
Qu      15456 E=     -397.5358851559 steps=  359 RMS= 0.83480E-03 Markov E=    -396.8613023     t=    58597.5
Qu      15457 E=     -398.0132509419 steps=  369 RMS= 0.94134E-03 Markov E=    -397.5358852     t=    58598.6
Qu      15458 E=     -387.4316442691 steps=  803 RMS= 0.62143E-03 Markov E=    -398.0132509     t=    58601.9
Qu      15459 E=   147679.2895512220 steps= 4047 RMS= 0.95303E-03 Markov E=    -398.0132509     t=    58623.0
Qu      15460 E=     -388.6716312547 steps=  458 RMS= 0.86701E-03 Markov E=    -398.0132509     t=    58624.5
Qu      15461 E=     -398.3185508641 steps=  375 RMS= 0.97285E-03 Markov E=    -398.0132509     t=    58625.6
Qu      15462 E=     -391.1012877639 steps=  426 RMS= 0.79218E-03 Markov E=    -398.3185509     t=    58627.0
Qu      15463 E=     -372.8113346473 steps=  801 RMS= 0.99441E-03 Markov E=    -398.3185509     t=    58630.2
Qu      15464 E=     -398.0132416520 steps=  349 RMS= 0.99109E-03 Markov E=    -398.3185509     t=    58631.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15465  did not converge
Qu      15465 E=     -384.8148604665 steps=  989 RMS= 0.12481E-01 Markov E=    -398.3185509     t=    58635.5
Qu      15466 E=     -384.1711303601 steps=  518 RMS= 0.75060E-03 Markov E=    -398.3185509     t=    58637.3
Qu      15467 E=     -389.2290407018 steps=  558 RMS= 0.92085E-03 Markov E=    -398.3185509     t=    58639.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15468  did not converge
Qu      15468 E=   563075.2660691667 steps= 3554 RMS= 0.54883E-02 Markov E=    -398.3185509     t=    58658.1
Qu      15469 E=     -393.2117392931 steps=  417 RMS= 0.90090E-03 Markov E=    -398.3185509     t=    58659.3
Qu      15470 E=     -374.9914316785 steps= 1026 RMS= 0.56539E-03 Markov E=    -398.3185509     t=    58663.7
Qu      15471 E=     -398.0132529537 steps=  326 RMS= 0.89788E-03 Markov E=    -398.3185509     t=    58664.5
Qu      15472 E=     -387.7315524784 steps=  681 RMS= 0.86520E-03 Markov E=    -398.0132530     t=    58667.1
Qu      15473 E=     -393.4907941662 steps=  579 RMS= 0.65828E-03 Markov E=    -398.0132530     t=    58669.3
Qu      15474 E=     -377.9199600620 steps=  842 RMS= 0.95980E-03 Markov E=    -398.0132530     t=    58672.7
Qu      15475 E=     -389.0461566493 steps=  422 RMS= 0.82564E-03 Markov E=    -398.0132530     t=    58674.0
Qu      15476 E=     -380.0693046776 steps=  672 RMS= 0.95584E-03 Markov E=    -398.0132530     t=    58676.5
Qu      15477 E=     -391.2487019873 steps=  406 RMS= 0.95391E-03 Markov E=    -398.0132530     t=    58677.7
Qu      15478 E=     -393.5290641448 steps=  349 RMS= 0.89213E-03 Markov E=    -398.0132530     t=    58678.7
Qu      15479 E=     -398.0132683507 steps=  491 RMS= 0.99061E-03 Markov E=    -398.0132530     t=    58680.4
Qu      15480 E=     -398.3276990443 steps=  532 RMS= 0.95922E-03 Markov E=    -398.0132684     t=    58682.2
Qu      15481 E=     -398.3185524642 steps=  328 RMS= 0.90697E-03 Markov E=    -398.3276990     t=    58683.1
Qu      15482 E=     -378.4954880026 steps=  556 RMS= 0.42014E-03 Markov E=    -398.3185525     t=    58685.1
Qu      15483 E=     -398.3185493525 steps=  324 RMS= 0.97788E-03 Markov E=    -398.3185525     t=    58685.9
Qu      15484 E=     -391.2486897787 steps=  377 RMS= 0.96170E-03 Markov E=    -398.3185494     t=    58687.0
Qu      15485 E=     -386.2880081935 steps=  460 RMS= 0.96361E-03 Markov E=    -398.3185494     t=    58688.5
Qu      15486 E=     -388.2543489451 steps=  346 RMS= 0.87588E-03 Markov E=    -398.3185494     t=    58689.5
Qu      15487 E=     -398.3185497458 steps=  364 RMS= 0.84828E-03 Markov E=    -398.3185494     t=    58690.5
Qu      15488 E=     -380.0166094396 steps=  608 RMS= 0.87868E-03 Markov E=    -398.3185497     t=    58692.8
Qu      15489 E=     -391.7289230353 steps=  500 RMS= 0.91780E-03 Markov E=    -398.3185497     t=    58694.5
Qu      15490 E=     -393.2117449954 steps=  463 RMS= 0.90904E-03 Markov E=    -398.3185497     t=    58696.0
Qu      15491 E=     -398.0132323313 steps=  326 RMS= 0.90320E-03 Markov E=    -398.3185497     t=    58696.9
Qu      15492 E=     -398.0132458674 steps=  275 RMS= 0.97189E-03 Markov E=    -398.0132323     t=    58697.6
Qu      15493 E=   147617.2187236176 steps= 3455 RMS= 0.60403E-03 Markov E=    -398.0132459     t=    58715.6
Qu      15494 E=     -388.8635899731 steps=  678 RMS= 0.80115E-03 Markov E=    -398.0132459     t=    58718.3
Qu      15495 E=     -391.3388675617 steps=  430 RMS= 0.95130E-03 Markov E=    -398.0132459     t=    58719.7
Qu      15496 E=     2126.2212943424 steps=  784 RMS= 0.80494E-03 Markov E=    -398.0132459     t=    58722.9
Qu      15497 E=     -399.2116590519 steps=  372 RMS= 0.96003E-03 Markov E=    -398.0132459     t=    58724.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15498  did not converge
Qu      15498 E=  1073909.6563909730 steps= 6932 RMS= 0.84392E-02 Markov E=    -399.2116591     t=    58761.9
Qu      15499 E=     -400.3938010176 steps=  331 RMS= 0.98452E-03 Markov E=    -399.2116591     t=    58762.8
Qu      15500 E=     -398.8211052805 steps=  355 RMS= 0.90998E-03 Markov E=    -400.3938010     t=    58763.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      15501 E=     -400.3937980208 steps=  321 RMS= 0.93459E-03 Markov E=    -400.3938010     t=    58764.7
Qu      15502 E=     -393.3869823339 steps=  514 RMS= 0.95154E-03 Markov E=    -400.3937980     t=    58766.5
Qu      15503 E=     -377.9760977207 steps=  765 RMS= 0.83369E-03 Markov E=    -400.3937980     t=    58769.5
Qu      15504 E=     -396.2987764433 steps=  376 RMS= 0.91571E-03 Markov E=    -400.3937980     t=    58770.6
Qu      15505 E=     -396.6500571899 steps=  397 RMS= 0.92305E-03 Markov E=    -400.3937980     t=    58771.8
Qu      15506 E=   147687.9550624387 steps= 4281 RMS= 0.92219E-03 Markov E=    -400.3937980     t=    58794.3
Qu      15507 E=     -393.9879490552 steps=  418 RMS= 0.83606E-03 Markov E=    -400.3937980     t=    58795.6
Qu      15508 E=     -391.7897075695 steps=  389 RMS= 0.97312E-03 Markov E=    -400.3937980     t=    58796.8
Qu      15509 E=     -388.4277655697 steps=  406 RMS= 0.99563E-03 Markov E=    -400.3937980     t=    58798.0
Qu      15510 E=   150105.4669737780 steps= 3799 RMS= 0.98539E-03 Markov E=    -400.3937980     t=    58817.7
Qu      15511 E=     2090.5735376985 steps=  575 RMS= 0.98705E-03 Markov E=    -400.3937980     t=    58819.8
Qu      15512 E=     -378.8914004089 steps=  717 RMS= 0.82711E-03 Markov E=    -400.3937980     t=    58822.7
Qu      15513 E=     -392.3506116142 steps=  630 RMS= 0.88436E-03 Markov E=    -400.3937980     t=    58825.1
Qu      15514 E=     -392.1555421804 steps=  399 RMS= 0.94349E-03 Markov E=    -400.3937980     t=    58826.3
Qu      15515 E=     -391.4803760019 steps=  457 RMS= 0.88527E-03 Markov E=    -400.3937980     t=    58827.7
Qu      15516 E=     -388.4277198574 steps=  588 RMS= 0.92937E-03 Markov E=    -400.3937980     t=    58829.9
Qu      15517 E=     -388.4802460284 steps=  547 RMS= 0.87787E-03 Markov E=    -400.3937980     t=    58831.8
Qu      15518 E=     -385.4571354137 steps=  680 RMS= 0.90605E-03 Markov E=    -400.3937980     t=    58834.5
Qu      15519 E=     -388.9647171821 steps=  402 RMS= 0.99329E-03 Markov E=    -400.3937980     t=    58835.7
Qu      15520 E=     -393.9879443957 steps=  474 RMS= 0.90358E-03 Markov E=    -400.3937980     t=    58837.2
Qu      15521 E=     -400.3937818352 steps=  269 RMS= 0.87907E-03 Markov E=    -400.3937980     t=    58837.9
Qu      15522 E=     -393.9878252147 steps=  772 RMS= 0.93781E-03 Markov E=    -400.3937818     t=    58841.0
Qu      15523 E=     -399.3309566776 steps=  693 RMS= 0.98261E-03 Markov E=    -400.3937818     t=    58843.7
Qu      15524 E=     -400.3937905457 steps=  364 RMS= 0.93204E-03 Markov E=    -400.3937818     t=    58844.8
Qu      15525 E=     -398.3185574931 steps=  443 RMS= 0.95648E-03 Markov E=    -400.3937905     t=    58846.2
Qu      15526 E=     -400.3937988593 steps=  370 RMS= 0.97132E-03 Markov E=    -400.3937905     t=    58847.3
Qu      15527 E=     -394.7159841176 steps=  344 RMS= 0.96466E-03 Markov E=    -400.3937989     t=    58848.2
Qu      15528 E=     -384.9398687157 steps=  515 RMS= 0.97946E-03 Markov E=    -400.3937989     t=    58850.0
Qu      15529 E=     -400.3938009495 steps=  373 RMS= 0.93868E-03 Markov E=    -400.3937989     t=    58851.1
Qu      15530 E=     -388.4279041424 steps=  569 RMS= 0.80971E-03 Markov E=    -400.3938009     t=    58853.1
Qu      15531 E=     -388.9647285955 steps=  387 RMS= 0.84880E-03 Markov E=    -400.3938009     t=    58854.3
Qu      15532 E=     -367.8840201162 steps=  731 RMS= 0.94888E-03 Markov E=    -400.3938009     t=    58857.2
Qu      15533 E=     -400.3937870321 steps=  292 RMS= 0.95409E-03 Markov E=    -400.3938009     t=    58858.0
Qu      15534 E=     -393.9680956281 steps=  695 RMS= 0.98310E-03 Markov E=    -400.3937870     t=    58860.6
Qu      15535 E=     -392.1555179781 steps=  441 RMS= 0.95590E-03 Markov E=    -400.3937870     t=    58862.0
Qu      15536 E=     -400.3938057601 steps=  434 RMS= 0.97920E-03 Markov E=    -400.3937870     t=    58863.4
Qu      15537 E=     -393.9897408962 steps=  659 RMS= 0.91497E-03 Markov E=    -400.3938058     t=    58866.0
Qu      15538 E=     -398.8210884790 steps=  347 RMS= 0.99498E-03 Markov E=    -400.3938058     t=    58866.9
Qu      15539 E=     -399.3309563925 steps=  440 RMS= 0.97764E-03 Markov E=    -400.3938058     t=    58868.3
Qu      15540 E=     -393.7147966595 steps=  512 RMS= 0.98879E-03 Markov E=    -399.3309564     t=    58870.1
Qu      15541 E=     -387.0625995011 steps=  663 RMS= 0.95297E-03 Markov E=    -399.3309564     t=    58872.7
Qu      15542 E=     -371.7044634582 steps=  536 RMS= 0.93867E-03 Markov E=    -399.3309564     t=    58874.6
Qu      15543 E=     -390.6216016614 steps=  610 RMS= 0.94664E-03 Markov E=    -399.3309564     t=    58876.9
Qu      15544 E=     -386.0143740153 steps=  802 RMS= 0.99320E-03 Markov E=    -399.3309564     t=    58880.3
Qu      15545 E=     -391.7633860885 steps=  392 RMS= 0.88683E-03 Markov E=    -399.3309564     t=    58881.4
Qu      15546 E=     2102.2797570909 steps=  764 RMS= 0.74691E-03 Markov E=    -399.3309564     t=    58884.6
Qu      15547 E=     -381.5948506464 steps=  607 RMS= 0.93987E-03 Markov E=    -399.3309564     t=    58886.9
Qu      15548 E=     -399.0006938015 steps=  511 RMS= 0.97511E-03 Markov E=    -399.3309564     t=    58888.6
Qu      15549 E=   150125.4142140843 steps= 4052 RMS= 0.72681E-03 Markov E=    -399.3309564     t=    58909.8
Qu      15550 E=     -392.1772491167 steps=  523 RMS= 0.92259E-03 Markov E=    -399.3309564     t=    58911.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      15551 E=     -399.0006796829 steps=  342 RMS= 0.98066E-03 Markov E=    -399.3309564     t=    58912.6
Qu      15552 E=     -386.3527413349 steps=  384 RMS= 0.93264E-03 Markov E=    -399.0006797     t=    58913.7
Qu      15553 E=     -399.3309515649 steps=  422 RMS= 0.99059E-03 Markov E=    -399.0006797     t=    58915.0
Qu      15554 E=     -399.3309343845 steps=  339 RMS= 0.89126E-03 Markov E=    -399.3309516     t=    58916.0
Qu      15555 E=     -399.0006666039 steps=  317 RMS= 0.78988E-03 Markov E=    -399.3309344     t=    58916.8
Qu      15556 E=     -399.3309496926 steps=  296 RMS= 0.99445E-03 Markov E=    -399.3309344     t=    58917.6
Qu      15557 E=     -384.8792657879 steps=  885 RMS= 0.82436E-03 Markov E=    -399.3309497     t=    58921.3
Qu      15558 E=     -396.0226825233 steps=  478 RMS= 0.98467E-03 Markov E=    -399.3309497     t=    58922.9
Qu      15559 E=     -393.6774342192 steps=  347 RMS= 0.81496E-03 Markov E=    -399.3309497     t=    58923.9
Qu      15560 E=     -385.2762685055 steps=  513 RMS= 0.98591E-03 Markov E=    -399.3309497     t=    58925.7
Qu      15561 E=     -398.3380671742 steps=  722 RMS= 0.90850E-03 Markov E=    -399.3309497     t=    58928.6
Qu      15562 E=     -398.0132599554 steps=  499 RMS= 0.86025E-03 Markov E=    -398.3380672     t=    58930.2
Qu      15563 E=     -392.9143154655 steps=  441 RMS= 0.93836E-03 Markov E=    -398.0132600     t=    58931.6
Qu      15564 E=     -387.2176608311 steps=  436 RMS= 0.74527E-03 Markov E=    -398.0132600     t=    58933.0
Qu      15565 E=     -393.2117158601 steps=  442 RMS= 0.97972E-03 Markov E=    -398.0132600     t=    58934.4
Qu      15566 E=     -388.9880031397 steps=  614 RMS= 0.88724E-03 Markov E=    -398.0132600     t=    58936.7
Qu      15567 E=     -391.2486947805 steps=  358 RMS= 0.82552E-03 Markov E=    -398.0132600     t=    58937.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15568  did not converge
Qu      15568 E=   147623.4114571906 steps= 3311 RMS= 0.59531E-02 Markov E=    -398.0132600     t=    58955.2
Qu      15569 E=     -391.6272513801 steps=  390 RMS= 0.91134E-03 Markov E=    -398.0132600     t=    58956.4
Qu      15570 E=     -398.3185505975 steps=  366 RMS= 0.82495E-03 Markov E=    -398.0132600     t=    58957.4
Qu      15571 E=     -391.7288742591 steps=  433 RMS= 0.92192E-03 Markov E=    -398.3185506     t=    58958.8
Qu      15572 E=     -398.3185596853 steps=  338 RMS= 0.57271E-03 Markov E=    -398.3185506     t=    58959.7
Qu      15573 E=     -398.0132365000 steps=  334 RMS= 0.76233E-03 Markov E=    -398.3185597     t=    58960.6
Qu      15574 E=     -379.4540079487 steps=  556 RMS= 0.79460E-03 Markov E=    -398.0132365     t=    58962.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15575  did not converge
Qu      15575 E=   557895.5519126263 steps= 4084 RMS= 0.70544E-02 Markov E=    -398.0132365     t=    58984.2
Qu      15576 E=     -391.6271938073 steps=  396 RMS= 0.99632E-03 Markov E=    -398.0132365     t=    58985.4
Qu      15577 E=     -379.5832494662 steps=  480 RMS= 0.69595E-03 Markov E=    -398.0132365     t=    58986.9
Qu      15578 E=     -398.0132559402 steps=  339 RMS= 0.99355E-03 Markov E=    -398.0132365     t=    58987.8
Qu      15579 E=     -390.8971778600 steps=  694 RMS= 0.74146E-03 Markov E=    -398.0132559     t=    58990.5
Qu      15580 E=     -399.0006772940 steps=  411 RMS= 0.90091E-03 Markov E=    -398.0132559     t=    58991.8
Qu      15581 E=     -399.0006863514 steps=  286 RMS= 0.79449E-03 Markov E=    -399.0006773     t=    58992.5
Qu      15582 E=     -384.3755502484 steps=  670 RMS= 0.80804E-03 Markov E=    -399.0006864     t=    58995.1
Qu      15583 E=     -384.1059623615 steps=  892 RMS= 0.99586E-03 Markov E=    -399.0006864     t=    58998.9
Qu      15584 E=     -393.1577743420 steps=  357 RMS= 0.75629E-03 Markov E=    -399.0006864     t=    58999.9
Qu      15585 E=     -393.9879317139 steps=  364 RMS= 0.79803E-03 Markov E=    -399.0006864     t=    59000.9
Qu      15586 E=     -398.7112775325 steps=  321 RMS= 0.94630E-03 Markov E=    -399.0006864     t=    59001.8
Qu      15587 E=     -400.3937894138 steps=  366 RMS= 0.81088E-03 Markov E=    -399.0006864     t=    59002.9
Qu      15588 E=     -388.9647247528 steps=  474 RMS= 0.99143E-03 Markov E=    -400.3937894     t=    59004.4
Qu      15589 E=     -400.3938021392 steps=  544 RMS= 0.80452E-03 Markov E=    -400.3937894     t=    59006.3
Qu      15590 E=     -400.3937899559 steps=  352 RMS= 0.99057E-03 Markov E=    -400.3938021     t=    59007.3
Qu      15591 E=     -392.8215072130 steps=  375 RMS= 0.98610E-03 Markov E=    -400.3937900     t=    59008.3
Qu      15592 E=     -400.3937797113 steps=  301 RMS= 0.89706E-03 Markov E=    -400.3937900     t=    59009.1
Qu      15593 E=     -399.2116566156 steps=  292 RMS= 0.91997E-03 Markov E=    -400.3937797     t=    59009.9
Qu      15594 E=     -399.2116661060 steps=  316 RMS= 0.85273E-03 Markov E=    -399.2116566     t=    59010.7
Qu      15595 E=     -391.5037688568 steps=  459 RMS= 0.82792E-03 Markov E=    -399.2116661     t=    59012.2
Qu      15596 E=     -374.9383505510 steps=  681 RMS= 0.96362E-03 Markov E=    -399.2116661     t=    59014.8
Qu      15597 E=     -391.7897271644 steps=  487 RMS= 0.98709E-03 Markov E=    -399.2116661     t=    59016.4
Qu      15598 E=     -377.6002814482 steps=  560 RMS= 0.87586E-03 Markov E=    -399.2116661     t=    59018.4
Qu      15599 E=     -390.6219274474 steps=  504 RMS= 0.97727E-03 Markov E=    -399.2116661     t=    59020.1
Qu      15600 E=     -394.2325258874 steps=  740 RMS= 0.85208E-03 Markov E=    -399.2116661     t=    59023.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      15601 E=     -391.4803736972 steps=  490 RMS= 0.95186E-03 Markov E=    -399.2116661     t=    59024.8
Qu      15602 E=     -399.2116500663 steps=  267 RMS= 0.84281E-03 Markov E=    -399.2116661     t=    59025.4
Qu      15603 E=     -377.9378916403 steps=  721 RMS= 0.81020E-03 Markov E=    -399.2116501     t=    59028.2
Qu      15604 E=     -391.6272340026 steps=  404 RMS= 0.88002E-03 Markov E=    -399.2116501     t=    59029.4
Qu      15605 E=     -399.2116610503 steps=  444 RMS= 0.94453E-03 Markov E=    -399.2116501     t=    59030.8
Qu      15606 E=     -383.6355102426 steps=  553 RMS= 0.87512E-03 Markov E=    -399.2116611     t=    59032.8
Qu      15607 E=     -400.3937976557 steps=  289 RMS= 0.93094E-03 Markov E=    -399.2116611     t=    59033.6
Qu      15608 E=     -395.5623873600 steps=  350 RMS= 0.99118E-03 Markov E=    -400.3937977     t=    59034.5
Qu      15609 E=     -390.2258527693 steps=  411 RMS= 0.91934E-03 Markov E=    -400.3937977     t=    59035.8
Qu      15610 E=     -399.0006926470 steps=  391 RMS= 0.86358E-03 Markov E=    -400.3937977     t=    59036.9
Qu      15611 E=     -399.0006691227 steps=  292 RMS= 0.93622E-03 Markov E=    -399.0006926     t=    59037.7
Qu      15612 E=     -399.3309644481 steps=  397 RMS= 0.89935E-03 Markov E=    -399.0006691     t=    59038.9
Qu      15613 E=     -394.8522805953 steps=  543 RMS= 0.87370E-03 Markov E=    -399.3309644     t=    59040.8
Qu      15614 E=     -382.2619859771 steps=  705 RMS= 0.99386E-03 Markov E=    -399.3309644     t=    59043.5
Qu      15615 E=     2101.8589122339 steps=  987 RMS= 0.70682E-03 Markov E=    -399.3309644     t=    59047.8
Qu      15616 E=     -399.0006735201 steps=  381 RMS= 0.97050E-03 Markov E=    -399.3309644     t=    59048.9
Qu      15617 E=     -399.3309504495 steps=  415 RMS= 0.69786E-03 Markov E=    -399.0006735     t=    59050.2
Qu      15618 E=     2097.4405396367 steps= 1045 RMS= 0.57766E-03 Markov E=    -399.3309504     t=    59054.7
Qu      15619 E=     -400.3937759791 steps=  318 RMS= 0.88815E-03 Markov E=    -399.3309504     t=    59055.5
Qu      15620 E=     -394.7969299959 steps=  348 RMS= 0.99987E-03 Markov E=    -400.3937760     t=    59056.5
Qu      15621 E=     -398.3420810382 steps=  430 RMS= 0.98394E-03 Markov E=    -400.3937760     t=    59057.8
Qu      15622 E=     -397.5131360353 steps=  434 RMS= 0.90615E-03 Markov E=    -398.3420810     t=    59059.2
Qu      15623 E=     -396.8431020127 steps=  286 RMS= 0.78039E-03 Markov E=    -397.5131360     t=    59059.9
Qu      15624 E=     -397.5131339173 steps=  484 RMS= 0.95985E-03 Markov E=    -397.5131360     t=    59061.5
Qu      15625 E=     -397.5131141908 steps=  461 RMS= 0.93029E-03 Markov E=    -397.5131339     t=    59063.0
Qu      15626 E=     -397.5136520765 steps=  745 RMS= 0.97922E-03 Markov E=    -397.5131142     t=    59066.0
Qu      15627 E=     -391.2875773702 steps=  341 RMS= 0.97830E-03 Markov E=    -397.5136521     t=    59067.0
Qu      15628 E=     -397.5131036727 steps=  373 RMS= 0.99651E-03 Markov E=    -397.5136521     t=    59068.1
Qu      15629 E=     -397.5131352646 steps=  296 RMS= 0.92472E-03 Markov E=    -397.5131037     t=    59068.8
Qu      15630 E=     -392.0040113179 steps=  665 RMS= 0.83165E-03 Markov E=    -397.5131353     t=    59071.4
Qu      15631 E=     -392.0178285443 steps=  506 RMS= 0.99813E-03 Markov E=    -397.5131353     t=    59073.2
Qu      15632 E=     -386.8952357332 steps=  915 RMS= 0.95754E-03 Markov E=    -397.5131353     t=    59077.0
Qu      15633 E=     -389.8917108465 steps=  474 RMS= 0.94163E-03 Markov E=    -397.5131353     t=    59078.6
Qu      15634 E=     -391.8109108704 steps=  477 RMS= 0.99981E-03 Markov E=    -397.5131353     t=    59080.2
Qu      15635 E=     -397.5131332378 steps=  359 RMS= 0.75670E-03 Markov E=    -397.5131353     t=    59081.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15636  did not converge
Qu      15636 E=   414864.1642804822 steps= 5080 RMS= 0.49125E-02 Markov E=    -397.5131332     t=    59109.1
Qu      15637 E=     -391.2802007006 steps=  405 RMS= 0.95247E-03 Markov E=    -397.5131332     t=    59110.3
Qu      15638 E=     -397.4390414246 steps=  536 RMS= 0.99428E-03 Markov E=    -397.5131332     t=    59112.2
Qu      15639 E=     -397.5131210916 steps=  359 RMS= 0.81362E-03 Markov E=    -397.4390414     t=    59113.2
Qu      15640 E=     -384.8412080054 steps=  615 RMS= 0.84828E-03 Markov E=    -397.5131211     t=    59115.6
Qu      15641 E=     -390.2354535411 steps=  701 RMS= 0.86165E-03 Markov E=    -397.5131211     t=    59118.3
Qu      15642 E=     -390.3241487139 steps=  652 RMS= 0.93071E-03 Markov E=    -397.5131211     t=    59120.8
Qu      15643 E=     -391.2875423954 steps=  327 RMS= 0.84142E-03 Markov E=    -397.5131211     t=    59121.7
Qu      15644 E=     2096.4983035734 steps=  696 RMS= 0.55439E-03 Markov E=    -397.5131211     t=    59124.5
Qu      15645 E=     -390.5532371492 steps=  338 RMS= 0.92282E-03 Markov E=    -397.5131211     t=    59125.4
Qu      15646 E=     -395.5541024747 steps=  635 RMS= 0.83121E-03 Markov E=    -397.5131211     t=    59127.9
Qu      15647 E=     -396.2681611224 steps=  347 RMS= 0.96726E-03 Markov E=    -395.5541025     t=    59128.9
Qu      15648 E=     -396.2681813265 steps=  335 RMS= 0.96548E-03 Markov E=    -396.2681611     t=    59129.8
Qu      15649 E=     -386.7014683831 steps=  723 RMS= 0.88110E-03 Markov E=    -396.2681813     t=    59132.7
Qu      15650 E=     -386.8952606512 steps=  893 RMS= 0.93032E-03 Markov E=    -396.2681813     t=    59136.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      15651 E=     -392.3986890336 steps=  558 RMS= 0.94820E-03 Markov E=    -396.2681813     t=    59138.4
Qu      15652 E=     -396.2681818892 steps=  321 RMS= 0.92501E-03 Markov E=    -396.2681813     t=    59139.3
Qu      15653 E=     -396.2681884446 steps=  570 RMS= 0.99855E-03 Markov E=    -396.2681819     t=    59141.4
Qu      15654 E=     -383.1690523372 steps=  674 RMS= 0.70051E-03 Markov E=    -396.2681884     t=    59144.1
Qu      15655 E=     -397.3105499363 steps=  340 RMS= 0.99812E-03 Markov E=    -396.2681884     t=    59145.0
Qu      15656 E=     -397.3105288902 steps=  360 RMS= 0.93515E-03 Markov E=    -397.3105499     t=    59146.0
Qu      15657 E=     -390.4943411500 steps=  425 RMS= 0.84608E-03 Markov E=    -397.3105289     t=    59147.4
Qu      15658 E=     -394.4445295978 steps=  421 RMS= 0.82452E-03 Markov E=    -397.3105289     t=    59148.7
Qu      15659 E=     -392.4774759465 steps=  430 RMS= 0.97848E-03 Markov E=    -397.3105289     t=    59150.0
Qu      15660 E=     -397.3208689682 steps=  354 RMS= 0.96750E-03 Markov E=    -397.3105289     t=    59151.0
Qu      15661 E=     -380.4083643059 steps=  591 RMS= 0.98923E-03 Markov E=    -397.3208690     t=    59153.2
Qu      15662 E=     -393.9253316422 steps=  340 RMS= 0.96562E-03 Markov E=    -397.3208690     t=    59154.1
Qu      15663 E=     -397.3105481303 steps=  379 RMS= 0.95544E-03 Markov E=    -397.3208690     t=    59155.2
Qu      15664 E=     2085.4148614163 steps=  515 RMS= 0.72984E-03 Markov E=    -397.3105481     t=    59157.0
Qu      15665 E=     -397.9984311318 steps=  397 RMS= 0.91855E-03 Markov E=    -397.3105481     t=    59158.2
Qu      15666 E=   147621.6625829739 steps= 4367 RMS= 0.90746E-03 Markov E=    -397.9984311     t=    59181.0
Qu      15667 E=     -394.6362704134 steps=  682 RMS= 0.88756E-03 Markov E=    -397.9984311     t=    59183.7
Qu      15668 E=     -397.9984191340 steps=  306 RMS= 0.99855E-03 Markov E=    -397.9984311     t=    59184.5
Qu      15669 E=     -382.5992619279 steps=  484 RMS= 0.90587E-03 Markov E=    -397.9984191     t=    59186.1
Qu      15670 E=     -385.5402964099 steps=  719 RMS= 0.82485E-03 Markov E=    -397.9984191     t=    59189.0
Qu      15671 E=     -397.9984182648 steps=  303 RMS= 0.96984E-03 Markov E=    -397.9984191     t=    59189.8
Qu      15672 E=     -388.4087217307 steps=  483 RMS= 0.95242E-03 Markov E=    -397.9984183     t=    59191.5
Qu      15673 E=     -390.8891974076 steps=  395 RMS= 0.91226E-03 Markov E=    -397.9984183     t=    59192.7
Qu      15674 E=     -397.3105639771 steps=  407 RMS= 0.88127E-03 Markov E=    -397.9984183     t=    59193.9
Qu      15675 E=     -396.2681805344 steps=  736 RMS= 0.73727E-03 Markov E=    -397.3105640     t=    59196.9
Qu      15676 E=     -386.7014286251 steps=  731 RMS= 0.76751E-03 Markov E=    -396.2681805     t=    59199.9
Qu      15677 E=     -387.3320477696 steps=  688 RMS= 0.88970E-03 Markov E=    -396.2681805     t=    59202.6
Qu      15678 E=     2090.4470179550 steps=  488 RMS= 0.97056E-03 Markov E=    -396.2681805     t=    59204.3
Qu      15679 E=     -386.1090734453 steps=  464 RMS= 0.92925E-03 Markov E=    -396.2681805     t=    59205.7
Qu      15680 E=     -396.2678791892 steps=  337 RMS= 0.79310E-03 Markov E=    -396.2681805     t=    59206.7
Qu      15681 E=     -394.3334957692 steps=  349 RMS= 0.88048E-03 Markov E=    -396.2678792     t=    59207.7
Qu      15682 E=     -396.2678614483 steps=  294 RMS= 0.98905E-03 Markov E=    -396.2678792     t=    59208.4
Qu      15683 E=     -389.1854163428 steps=  423 RMS= 0.97061E-03 Markov E=    -396.2678614     t=    59209.8
Qu      15684 E=     -386.7670417230 steps=  507 RMS= 0.91349E-03 Markov E=    -396.2678614     t=    59211.5
Qu      15685 E=     -397.3105349446 steps=  367 RMS= 0.96609E-03 Markov E=    -396.2678614     t=    59212.6
Qu      15686 E=     -397.3105355102 steps=  366 RMS= 0.90998E-03 Markov E=    -397.3105349     t=    59213.6
Qu      15687 E=     -397.3105523731 steps=  429 RMS= 0.93819E-03 Markov E=    -397.3105355     t=    59215.0
Qu      15688 E=     2096.6492555975 steps= 1049 RMS= 0.97703E-03 Markov E=    -397.3105524     t=    59219.6
Qu      15689 E=     -386.1806611291 steps=  773 RMS= 0.94718E-03 Markov E=    -397.3105524     t=    59222.7
Qu      15690 E=     -378.0629544665 steps=  651 RMS= 0.77767E-03 Markov E=    -397.3105524     t=    59225.2
Qu      15691 E=     -397.3208469325 steps=  388 RMS= 0.94798E-03 Markov E=    -397.3105524     t=    59226.4
Qu      15692 E=     -382.7225499781 steps=  549 RMS= 0.95623E-03 Markov E=    -397.3208469     t=    59228.3
Qu      15693 E=     -397.3566502658 steps=  395 RMS= 0.88159E-03 Markov E=    -397.3208469     t=    59229.5
Qu      15694 E=     -390.3482881305 steps=  375 RMS= 0.87646E-03 Markov E=    -397.3566503     t=    59230.6
Qu      15695 E=     -397.3566380465 steps=  354 RMS= 0.99017E-03 Markov E=    -397.3566503     t=    59231.6
Qu      15696 E=     -383.1856810142 steps=  576 RMS= 0.89367E-03 Markov E=    -397.3566380     t=    59233.7
Qu      15697 E=     -393.5111348853 steps=  402 RMS= 0.82070E-03 Markov E=    -397.3566380     t=    59234.9
Qu      15698 E=     -397.3578115442 steps=  745 RMS= 0.90125E-03 Markov E=    -397.3566380     t=    59237.9
Qu      15699 E=     -393.4752946216 steps=  306 RMS= 0.98774E-03 Markov E=    -397.3578115     t=    59238.7
Qu      15700 E=     -390.3371224355 steps=  559 RMS= 0.90870E-03 Markov E=    -397.3578115     t=    59240.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      15701 E=     -396.9393080566 steps=  466 RMS= 0.75087E-03 Markov E=    -397.3578115     t=    59242.3
Qu      15702 E=     -380.9020017221 steps=  492 RMS= 0.91998E-03 Markov E=    -396.9393081     t=    59244.0
Qu      15703 E=     2094.6964875944 steps=  680 RMS= 0.84416E-03 Markov E=    -396.9393081     t=    59246.7
Qu      15704 E=     -371.9384552713 steps=  754 RMS= 0.95062E-03 Markov E=    -396.9393081     t=    59249.8
Qu      15705 E=     -395.5541032433 steps=  630 RMS= 0.64166E-03 Markov E=    -396.9393081     t=    59252.2
Qu      15706 E=     -382.7278185610 steps=  566 RMS= 0.95408E-03 Markov E=    -396.9393081     t=    59254.3
Qu      15707 E=     -389.0853056640 steps=  470 RMS= 0.90763E-03 Markov E=    -396.9393081     t=    59255.8
Qu      15708 E=     -390.7674938803 steps=  418 RMS= 0.97403E-03 Markov E=    -396.9393081     t=    59257.0
Qu      15709 E=     -391.4682234246 steps=  360 RMS= 0.62661E-03 Markov E=    -396.9393081     t=    59258.1
Qu      15710 E=     -379.0130543569 steps=  500 RMS= 0.71200E-03 Markov E=    -396.9393081     t=    59259.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15711  did not converge
Qu      15711 E=   557879.9064177603 steps= 7313 RMS= 0.16017E-01 Markov E=    -396.9393081     t=    59299.4
Qu      15712 E=     -386.8279803549 steps=  560 RMS= 0.89251E-03 Markov E=    -396.9393081     t=    59301.4
Qu      15713 E=   147623.9986044516 steps= 4109 RMS= 0.92941E-03 Markov E=    -396.9393081     t=    59323.3
Qu      15714 E=     -396.9393035831 steps=  343 RMS= 0.73585E-03 Markov E=    -396.9393081     t=    59324.3
Qu      15715 E=     -396.2681953399 steps=  868 RMS= 0.94844E-03 Markov E=    -396.9393036     t=    59328.0
Qu      15716 E=     -382.2448740339 steps=  538 RMS= 0.78634E-03 Markov E=    -396.2681953     t=    59329.9
Qu      15717 E=     -384.4682390668 steps=  810 RMS= 0.82016E-03 Markov E=    -396.2681953     t=    59333.3
Qu      15718 E=     -389.4395944247 steps=  806 RMS= 0.65732E-03 Markov E=    -396.2681953     t=    59336.6
Qu      15719 E=     2106.1037938390 steps=  628 RMS= 0.79215E-03 Markov E=    -396.2681953     t=    59339.0
Qu      15720 E=     -378.6964517085 steps=  661 RMS= 0.88094E-03 Markov E=    -396.2681953     t=    59341.6
Qu      15721 E=     -390.3371235381 steps=  619 RMS= 0.65742E-03 Markov E=    -396.2681953     t=    59343.9
Qu      15722 E=     -396.2681599239 steps=  380 RMS= 0.88763E-03 Markov E=    -396.2681953     t=    59345.1
Qu      15723 E=     -392.1013995166 steps=  413 RMS= 0.91931E-03 Markov E=    -396.2681599     t=    59346.4
Qu      15724 E=     -384.0469902291 steps=  489 RMS= 0.79990E-03 Markov E=    -396.2681599     t=    59348.0
Qu      15725 E=     -374.0169252865 steps=  793 RMS= 0.80215E-03 Markov E=    -396.2681599     t=    59351.3
Qu      15726 E=     2095.6628611031 steps= 1073 RMS= 0.66416E-03 Markov E=    -396.2681599     t=    59356.2
Qu      15727 E=     -396.2678553965 steps=  680 RMS= 0.99357E-03 Markov E=    -396.2681599     t=    59358.9
Qu      15728 E=     -396.2681846274 steps=  725 RMS= 0.70506E-03 Markov E=    -396.2678554     t=    59361.8
Qu      15729 E=     -377.5923784359 steps=  827 RMS= 0.63222E-03 Markov E=    -396.2681846     t=    59365.2
Qu      15730 E=     -398.3928917715 steps=  419 RMS= 0.84167E-03 Markov E=    -396.2681846     t=    59366.5
Qu      15731 E=     -398.3928963324 steps=  381 RMS= 0.61943E-03 Markov E=    -398.3928918     t=    59367.6
Qu      15732 E=     -394.6596100865 steps=  799 RMS= 0.74792E-03 Markov E=    -398.3928963     t=    59371.0
Qu      15733 E=     -398.3928853349 steps=  406 RMS= 0.87219E-03 Markov E=    -398.3928963     t=    59372.2
Qu      15734 E=     -398.3928913515 steps=  444 RMS= 0.73613E-03 Markov E=    -398.3928853     t=    59373.6
Qu      15735 E=     -393.3214639996 steps=  684 RMS= 0.78879E-03 Markov E=    -398.3928914     t=    59376.3
Qu      15736 E=     -398.3928509024 steps=  348 RMS= 0.98956E-03 Markov E=    -398.3928914     t=    59377.2
Qu      15737 E=     -398.3928813149 steps=  408 RMS= 0.87071E-03 Markov E=    -398.3928509     t=    59378.5
Qu      15738 E=     -398.3928842805 steps=  260 RMS= 0.80504E-03 Markov E=    -398.3928813     t=    59379.1
Qu      15739 E=     -398.3928841238 steps=  339 RMS= 0.98333E-03 Markov E=    -398.3928843     t=    59380.1
Qu      15740 E=     -388.7071919183 steps=  400 RMS= 0.85162E-03 Markov E=    -398.3928841     t=    59381.3
Qu      15741 E=     -396.3812771544 steps=  408 RMS= 0.92372E-03 Markov E=    -398.3928841     t=    59382.5
Qu      15742 E=     -398.3928523889 steps=  658 RMS= 0.69437E-03 Markov E=    -398.3928841     t=    59385.0
Qu      15743 E=     -398.3928839424 steps=  334 RMS= 0.85342E-03 Markov E=    -398.3928524     t=    59386.0
Qu      15744 E=     -398.3928731213 steps=  298 RMS= 0.95562E-03 Markov E=    -398.3928839     t=    59386.8
Qu      15745 E=     -398.3928883941 steps=  326 RMS= 0.75285E-03 Markov E=    -398.3928731     t=    59387.6
Qu      15746 E=     -398.3928776266 steps=  379 RMS= 0.97667E-03 Markov E=    -398.3928884     t=    59388.7
Qu      15747 E=     -387.5515083326 steps=  662 RMS= 0.95483E-03 Markov E=    -398.3928776     t=    59391.2
Qu      15748 E=     -384.4944672066 steps=  714 RMS= 0.97937E-03 Markov E=    -398.3928776     t=    59394.1
Qu      15749 E=     -382.5162779554 steps=  912 RMS= 0.97537E-03 Markov E=    -398.3928776     t=    59397.8
Qu      15750 E=     -394.7110376188 steps=  538 RMS= 0.85821E-03 Markov E=    -398.3928776     t=    59399.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      15751 E=     2066.8439979799 steps=  830 RMS= 0.93375E-03 Markov E=    -398.3928776     t=    59403.1
Qu      15752 E=     -395.4284047186 steps=  381 RMS= 0.88572E-03 Markov E=    -398.3928776     t=    59404.2
Qu      15753 E=     -398.3928786354 steps=  455 RMS= 0.89581E-03 Markov E=    -398.3928776     t=    59405.7
Qu      15754 E=     -387.0885976556 steps=  419 RMS= 0.88217E-03 Markov E=    -398.3928786     t=    59407.0
Qu      15755 E=     -389.8745632580 steps=  673 RMS= 0.93439E-03 Markov E=    -398.3928786     t=    59409.6
Qu      15756 E=     -394.4409099007 steps=  490 RMS= 0.68016E-03 Markov E=    -398.3928786     t=    59411.2
Qu      15757 E=     -394.4408915575 steps=  603 RMS= 0.89427E-03 Markov E=    -398.3928786     t=    59413.5
Qu      15758 E=     3273.7961429335 steps=  491 RMS= 0.88332E-03 Markov E=    -398.3928786     t=    59415.2
Qu      15759 E=     -396.1539443172 steps=  482 RMS= 0.95255E-03 Markov E=    -398.3928786     t=    59416.8
Qu      15760 E=     -396.1539676929 steps=  547 RMS= 0.66590E-03 Markov E=    -396.1539443     t=    59418.8
Qu      15761 E=     -398.3928965523 steps=  429 RMS= 0.68844E-03 Markov E=    -396.1539677     t=    59420.1
Qu      15762 E=     -396.5280827872 steps=  437 RMS= 0.81200E-03 Markov E=    -398.3928966     t=    59421.5
Qu      15763 E=     -381.7406391507 steps=  778 RMS= 0.89483E-03 Markov E=    -398.3928966     t=    59424.7
Qu      15764 E=     -398.3928772885 steps=  492 RMS= 0.91518E-03 Markov E=    -398.3928966     t=    59426.4
Qu      15765 E=     -384.9182657066 steps=  681 RMS= 0.94456E-03 Markov E=    -398.3928773     t=    59429.0
Qu      15766 E=     -398.3928821066 steps=  362 RMS= 0.91294E-03 Markov E=    -398.3928773     t=    59430.1
Qu      15767 E=     -382.0567282662 steps=  454 RMS= 0.85184E-03 Markov E=    -398.3928821     t=    59431.5
Qu      15768 E=     -396.5280846812 steps=  332 RMS= 0.88183E-03 Markov E=    -398.3928821     t=    59432.4
Qu      15769 E=     -385.6733342881 steps=  756 RMS= 0.79076E-03 Markov E=    -398.3928821     t=    59435.5
Qu      15770 E=     -396.5279226271 steps=  501 RMS= 0.98825E-03 Markov E=    -398.3928821     t=    59437.2
Qu      15771 E=     2093.8810140494 steps=  689 RMS= 0.88312E-03 Markov E=    -398.3928821     t=    59439.9
Qu      15772 E=     -384.1012370857 steps=  717 RMS= 0.94933E-03 Markov E=    -398.3928821     t=    59442.8
Qu      15773 E=     -398.3928845394 steps=  358 RMS= 0.97376E-03 Markov E=    -398.3928821     t=    59443.8
Qu      15774 E=     -398.3928829312 steps=  345 RMS= 0.92280E-03 Markov E=    -398.3928845     t=    59444.8
Qu      15775 E=     -394.4408950423 steps=  575 RMS= 0.87165E-03 Markov E=    -398.3928829     t=    59446.9
Qu      15776 E=     -390.7921189106 steps=  714 RMS= 0.97434E-03 Markov E=    -398.3928829     t=    59449.8
Qu      15777 E=     3319.9264176469 steps= 1424 RMS= 0.87279E-03 Markov E=    -398.3928829     t=    59456.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15778  did not converge
Qu      15778 E=     -380.4615096233 steps=  994 RMS= 0.72476E-01 Markov E=    -398.3928829     t=    59460.8
Qu      15779 E=     -398.3928849853 steps=  303 RMS= 0.89432E-03 Markov E=    -398.3928829     t=    59461.6
Qu      15780 E=     -398.3928586519 steps=  315 RMS= 0.99369E-03 Markov E=    -398.3928850     t=    59462.4
Qu      15781 E=     -384.7261777269 steps=  657 RMS= 0.89384E-03 Markov E=    -398.3928587     t=    59465.0
Qu      15782 E=     -398.3928739953 steps=  304 RMS= 0.76812E-03 Markov E=    -398.3928587     t=    59465.8
Qu      15783 E=     -394.4409020556 steps=  585 RMS= 0.94840E-03 Markov E=    -398.3928740     t=    59467.9
Qu      15784 E=     -390.0833440962 steps=  731 RMS= 0.79083E-03 Markov E=    -398.3928740     t=    59470.9
Qu      15785 E=     -398.3928848901 steps=  324 RMS= 0.90775E-03 Markov E=    -398.3928740     t=    59471.8
Qu      15786 E=     3273.3747802216 steps=  829 RMS= 0.96428E-03 Markov E=    -398.3928849     t=    59475.1
Qu      15787 E=     -396.5280841242 steps=  580 RMS= 0.85546E-03 Markov E=    -398.3928849     t=    59477.2
Qu      15788 E=     -398.3928702129 steps=  319 RMS= 0.99707E-03 Markov E=    -398.3928849     t=    59478.1
Qu      15789 E=     -398.3928816511 steps=  333 RMS= 0.89606E-03 Markov E=    -398.3928702     t=    59479.0
Qu      15790 E=     -385.5744163690 steps=  811 RMS= 0.83391E-03 Markov E=    -398.3928817     t=    59482.3
Qu      15791 E=     -379.8979978389 steps=  926 RMS= 0.86947E-03 Markov E=    -398.3928817     t=    59486.3
Qu      15792 E=     -398.3928705232 steps=  317 RMS= 0.91290E-03 Markov E=    -398.3928817     t=    59487.1
Qu      15793 E=     -383.1418206239 steps=  815 RMS= 0.84911E-03 Markov E=    -398.3928705     t=    59490.4
Qu      15794 E=     -398.3928894427 steps=  351 RMS= 0.92017E-03 Markov E=    -398.3928705     t=    59491.4
Qu      15795 E=     -394.5530701071 steps=  508 RMS= 0.97219E-03 Markov E=    -398.3928894     t=    59493.2
Qu      15796 E=     -379.2272905907 steps=  767 RMS= 0.70035E-03 Markov E=    -398.3928894     t=    59496.4
Qu      15797 E=     -394.7110259228 steps=  372 RMS= 0.97804E-03 Markov E=    -398.3928894     t=    59497.4
Qu      15798 E=     1190.4537787576 steps=  862 RMS= 0.78935E-03 Markov E=    -398.3928894     t=    59501.1
Qu      15799 E=     -398.3928882357 steps=  705 RMS= 0.82253E-03 Markov E=    -398.3928894     t=    59504.0
Qu      15800 E=     -390.8898462626 steps=  486 RMS= 0.92752E-03 Markov E=    -398.3928882     t=    59505.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      15801 E=     -386.6130287100 steps=  909 RMS= 0.72082E-03 Markov E=    -398.3928882     t=    59509.4
Qu      15802 E=     -394.0439477295 steps=  479 RMS= 0.91828E-03 Markov E=    -398.3928882     t=    59511.0
Qu      15803 E=     -388.2326921339 steps=  785 RMS= 0.81989E-03 Markov E=    -398.3928882     t=    59514.2
Qu      15804 E=     -396.1539277230 steps=  412 RMS= 0.97370E-03 Markov E=    -398.3928882     t=    59515.5
Qu      15805 E=     -398.3928845356 steps=  362 RMS= 0.87447E-03 Markov E=    -398.3928882     t=    59516.5
Qu      15806 E=     -390.2165535417 steps=  585 RMS= 0.85686E-03 Markov E=    -398.3928845     t=    59518.7
Qu      15807 E=     -393.3214851882 steps=  818 RMS= 0.91221E-03 Markov E=    -398.3928845     t=    59522.1
Qu      15808 E=     -396.5280874527 steps=  534 RMS= 0.90274E-03 Markov E=    -398.3928845     t=    59524.0
Qu      15809 E=     -398.3928961055 steps=  969 RMS= 0.74893E-03 Markov E=    -398.3928845     t=    59528.3
Qu      15810 E=     -396.5280936892 steps=  432 RMS= 0.85729E-03 Markov E=    -398.3928961     t=    59529.6
Qu      15811 E=     -396.5280726603 steps=  458 RMS= 0.99863E-03 Markov E=    -398.3928961     t=    59531.1
Qu      15812 E=     -396.8882984642 steps=  479 RMS= 0.96582E-03 Markov E=    -396.5280727     t=    59532.7
Qu      15813 E=     -394.8365051374 steps=  487 RMS= 0.97135E-03 Markov E=    -396.8882985     t=    59534.4
Qu      15814 E=     -393.2969307686 steps=  531 RMS= 0.72697E-03 Markov E=    -394.8365051     t=    59536.2
Qu      15815 E=     -369.1389878971 steps=  612 RMS= 0.94154E-03 Markov E=    -394.8365051     t=    59538.5
Qu      15816 E=     -395.9860313346 steps=  637 RMS= 0.84019E-03 Markov E=    -394.8365051     t=    59541.0
Qu      15817 E=     -392.7362578111 steps=  460 RMS= 0.93479E-03 Markov E=    -395.9860313     t=    59542.5
Qu      15818 E=     -395.9860555378 steps=  743 RMS= 0.80526E-03 Markov E=    -395.9860313     t=    59545.5
Qu      15819 E=     -397.1233196666 steps=  346 RMS= 0.93333E-03 Markov E=    -395.9860555     t=    59546.4
Qu      15820 E=     -398.2988428784 steps=  364 RMS= 0.99067E-03 Markov E=    -397.1233197     t=    59547.5
Qu      15821 E=     -386.8753561666 steps=  606 RMS= 0.81528E-03 Markov E=    -398.2988429     t=    59549.7
Qu      15822 E=     -391.2323683230 steps=  713 RMS= 0.82956E-03 Markov E=    -398.2988429     t=    59552.5
Qu      15823 E=     -386.5882495936 steps=  602 RMS= 0.77649E-03 Markov E=    -398.2988429     t=    59554.7
Qu      15824 E=     -393.4222689119 steps=  476 RMS= 0.85731E-03 Markov E=    -398.2988429     t=    59556.3
Qu      15825 E=     -398.8501798890 steps=  508 RMS= 0.97170E-03 Markov E=    -398.2988429     t=    59558.1
Qu      15826 E=     -398.8501700002 steps=  310 RMS= 0.71349E-03 Markov E=    -398.8501799     t=    59558.9
Qu      15827 E=     -388.4768473959 steps=  649 RMS= 0.82558E-03 Markov E=    -398.8501700     t=    59561.4
Qu      15828 E=     -398.9627181736 steps=  423 RMS= 0.99567E-03 Markov E=    -398.8501700     t=    59562.7
Qu      15829 E=     -398.8501791863 steps=  428 RMS= 0.85212E-03 Markov E=    -398.9627182     t=    59564.1
Qu      15830 E=     -392.8191644478 steps=  444 RMS= 0.91742E-03 Markov E=    -398.9627182     t=    59565.5
Qu      15831 E=     -379.9970114670 steps=  651 RMS= 0.93739E-03 Markov E=    -398.9627182     t=    59568.0
Qu      15832 E=     -398.9627087627 steps=  331 RMS= 0.91242E-03 Markov E=    -398.9627182     t=    59569.0
Qu      15833 E=     -396.0052121265 steps=  475 RMS= 0.93028E-03 Markov E=    -398.9627088     t=    59570.6
Qu      15834 E=     2088.1324952850 steps=  852 RMS= 0.78004E-03 Markov E=    -398.9627088     t=    59574.2
Qu      15835 E=     -398.9627063193 steps=  331 RMS= 0.84992E-03 Markov E=    -398.9627088     t=    59575.1
Qu      15836 E=     -392.0803361161 steps=  449 RMS= 0.92958E-03 Markov E=    -398.9627063     t=    59576.6
Qu      15837 E=     -390.7798332487 steps=  763 RMS= 0.82047E-03 Markov E=    -398.9627063     t=    59579.7
Qu      15838 E=     -384.4504809089 steps=  586 RMS= 0.90928E-03 Markov E=    -398.9627063     t=    59581.9
Qu      15839 E=     -398.8501711586 steps=  396 RMS= 0.89890E-03 Markov E=    -398.9627063     t=    59583.1
Qu      15840 E=     -392.1292396288 steps=  336 RMS= 0.82657E-03 Markov E=    -398.8501712     t=    59584.0
Qu      15841 E=     -388.8674076777 steps=  753 RMS= 0.74715E-03 Markov E=    -398.8501712     t=    59587.1
Qu      15842 E=     -398.6326782538 steps=  378 RMS= 0.98368E-03 Markov E=    -398.8501712     t=    59588.2
Qu      15843 E=     -399.8299002231 steps=  468 RMS= 0.97943E-03 Markov E=    -398.6326783     t=    59589.7
Qu      15844 E=     -399.8299061894 steps=  342 RMS= 0.88510E-03 Markov E=    -399.8299002     t=    59590.7
Qu      15845 E=     -397.2793228495 steps=  354 RMS= 0.90140E-03 Markov E=    -399.8299062     t=    59591.7
Qu      15846 E=     -389.6799046659 steps=  343 RMS= 0.85636E-03 Markov E=    -397.2793228     t=    59592.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15847  did not converge
Qu      15847 E=   560812.1055141368 steps= 7952 RMS= 0.28629E-02 Markov E=    -397.2793228     t=    59635.8
Qu      15848 E=     -395.7655999322 steps=  614 RMS= 0.67653E-03 Markov E=    -397.2793228     t=    59638.1
Qu      15849 E=     -383.8510654216 steps=  448 RMS= 0.98816E-03 Markov E=    -397.2793228     t=    59639.6
Qu      15850 E=     -382.3681950699 steps=  713 RMS= 0.97895E-03 Markov E=    -397.2793228     t=    59642.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      15851 E=     -381.1721472362 steps=  578 RMS= 0.88577E-03 Markov E=    -397.2793228     t=    59644.5
Qu      15852 E=     -399.9860915482 steps=  415 RMS= 0.90358E-03 Markov E=    -397.2793228     t=    59645.8
Qu      15853 E=     -398.8155461523 steps=  374 RMS= 0.98416E-03 Markov E=    -399.9860915     t=    59646.9
Qu      15854 E=     -399.9860865537 steps=  359 RMS= 0.95268E-03 Markov E=    -399.9860915     t=    59647.9
Qu      15855 E=     3274.3133518103 steps=  926 RMS= 0.99832E-03 Markov E=    -399.9860866     t=    59652.0
Qu      15856 E=     -389.2725080475 steps=  380 RMS= 0.97790E-03 Markov E=    -399.9860866     t=    59653.1
Qu      15857 E=     -399.5784058337 steps=  328 RMS= 0.88919E-03 Markov E=    -399.9860866     t=    59654.0
Qu      15858 E=     -398.8155579032 steps=  378 RMS= 0.79893E-03 Markov E=    -399.5784058     t=    59655.2
Qu      15859 E=     -380.2462846805 steps=  908 RMS= 0.91249E-03 Markov E=    -398.8155579     t=    59659.2
Qu      15860 E=     -379.2647992892 steps=  763 RMS= 0.84940E-03 Markov E=    -398.8155579     t=    59662.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15861  did not converge
Qu      15861 E=   602823.4304811379 steps= 7032 RMS= 0.58684E-02 Markov E=    -398.8155579     t=    59701.2
Qu      15862 E=     -399.9860925439 steps=  510 RMS= 0.90756E-03 Markov E=    -398.8155579     t=    59703.0
Qu      15863 E=     -398.8155591573 steps=  408 RMS= 0.75976E-03 Markov E=    -399.9860925     t=    59704.2
Qu      15864 E=     -399.9860816982 steps=  320 RMS= 0.87007E-03 Markov E=    -399.9860925     t=    59705.1
Qu      15865 E=     -397.1974182884 steps=  333 RMS= 0.96154E-03 Markov E=    -399.9860817     t=    59706.0
Qu      15866 E=     -393.4140811952 steps=  704 RMS= 0.82136E-03 Markov E=    -399.9860817     t=    59708.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15867  did not converge
Qu      15867 E=   560815.5683478634 steps= 7332 RMS= 0.16098E-01 Markov E=    -399.9860817     t=    59748.8
Qu      15868 E=     -383.7168827753 steps=  942 RMS= 0.93142E-03 Markov E=    -399.9860817     t=    59753.0
Qu      15869 E=     -383.4853395700 steps=  610 RMS= 0.82890E-03 Markov E=    -399.9860817     t=    59755.3
Qu      15870 E=     -383.4682773545 steps=  750 RMS= 0.53731E-03 Markov E=    -399.9860817     t=    59758.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15871  did not converge
Qu      15871 E=   405183.0543450607 steps= 6654 RMS= 0.27194E-02 Markov E=    -399.9860817     t=    59794.7
Qu      15872 E=     2103.8005414688 steps=  628 RMS= 0.97057E-03 Markov E=    -399.9860817     t=    59797.0
Qu      15873 E=     -369.4880292103 steps=  860 RMS= 0.63098E-03 Markov E=    -399.9860817     t=    59800.6
Qu      15874 E=     -385.8007101251 steps=  701 RMS= 0.90467E-03 Markov E=    -399.9860817     t=    59803.4
Qu      15875 E=     -395.7017014517 steps=  451 RMS= 0.95377E-03 Markov E=    -399.9860817     t=    59804.9
Qu      15876 E=     -383.1157750450 steps=  742 RMS= 0.89703E-03 Markov E=    -399.9860817     t=    59807.9
Qu      15877 E=     -377.8200640617 steps=  671 RMS= 0.95262E-03 Markov E=    -399.9860817     t=    59810.5
Qu      15878 E=     -388.5059955522 steps=  584 RMS= 0.97196E-03 Markov E=    -399.9860817     t=    59812.7
Qu      15879 E=     -399.9861002747 steps=  394 RMS= 0.97735E-03 Markov E=    -399.9860817     t=    59813.9
Qu      15880 E=     -388.2046489935 steps=  610 RMS= 0.87616E-03 Markov E=    -399.9861003     t=    59816.2
Qu      15881 E=     -393.5477378085 steps=  469 RMS= 0.96078E-03 Markov E=    -399.9861003     t=    59817.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15882  did not converge
Qu      15882 E=     -383.0984384048 steps=  892 RMS= 0.15502E-01 Markov E=    -399.9861003     t=    59821.9
Qu      15883 E=     -384.8318033323 steps=  965 RMS= 0.86653E-03 Markov E=    -399.9861003     t=    59826.0
Qu      15884 E=     -399.9860954660 steps=  440 RMS= 0.97112E-03 Markov E=    -399.9861003     t=    59827.5
Qu      15885 E=     -393.2508811636 steps=  377 RMS= 0.96531E-03 Markov E=    -399.9860955     t=    59828.6
Qu      15886 E=     -380.3172242965 steps=  677 RMS= 0.96827E-03 Markov E=    -393.2508812     t=    59831.3
Qu      15887 E=     -392.8195329514 steps=  419 RMS= 0.76836E-03 Markov E=    -393.2508812     t=    59832.6
Qu      15888 E=     -389.6601400793 steps=  849 RMS= 0.59907E-03 Markov E=    -392.8195330     t=    59836.1
Qu      15889 E=     -389.8114565402 steps=  414 RMS= 0.96697E-03 Markov E=    -392.8195330     t=    59837.4
Qu      15890 E=     -379.9539178290 steps=  845 RMS= 0.81367E-03 Markov E=    -392.8195330     t=    59840.9
Qu      15891 E=     -380.6351279775 steps=  594 RMS= 0.99440E-03 Markov E=    -392.8195330     t=    59843.1
Qu      15892 E=     -388.7293726720 steps=  483 RMS= 0.97925E-03 Markov E=    -392.8195330     t=    59844.7
Qu      15893 E=     -389.8739383786 steps=  537 RMS= 0.95322E-03 Markov E=    -392.8195330     t=    59846.6
Qu      15894 E=     -390.1875208742 steps=  553 RMS= 0.91019E-03 Markov E=    -392.8195330     t=    59848.6
Qu      15895 E=     -389.2531921006 steps=  419 RMS= 0.94087E-03 Markov E=    -392.8195330     t=    59849.9
Qu      15896 E=     -390.6995639731 steps=  583 RMS= 0.97892E-03 Markov E=    -392.8195330     t=    59852.1
Qu      15897 E=     -379.2181642492 steps=  600 RMS= 0.90922E-03 Markov E=    -392.8195330     t=    59854.3
Qu      15898 E=     -392.8195268788 steps=  354 RMS= 0.82829E-03 Markov E=    -392.8195330     t=    59855.3
Qu      15899 E=     -390.8515272179 steps=  386 RMS= 0.88640E-03 Markov E=    -392.8195269     t=    59856.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15900  did not converge
Qu      15900 E=   401928.8003201585 steps= 7664 RMS= 0.74575E-02 Markov E=    -392.8195269     t=    59898.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      15901 E=     -394.6437163759 steps=  334 RMS= 0.82911E-03 Markov E=    -392.8195269     t=    59899.2
Qu      15902 E=     -395.5293917868 steps=  471 RMS= 0.80121E-03 Markov E=    -394.6437164     t=    59900.7
Qu      15903 E=     -390.7343900402 steps=  483 RMS= 0.97109E-03 Markov E=    -395.5293918     t=    59902.4
Qu      15904 E=     2092.8325622494 steps=  940 RMS= 0.87571E-03 Markov E=    -395.5293918     t=    59906.4
Qu      15905 E=     -389.1001041976 steps=  462 RMS= 0.81240E-03 Markov E=    -395.5293918     t=    59907.9
Qu      15906 E=     -394.1488678101 steps=  349 RMS= 0.95080E-03 Markov E=    -395.5293918     t=    59908.9
Qu      15907 E=     -388.5379571706 steps= 1049 RMS= 0.72327E-03 Markov E=    -394.1488678     t=    59913.6
Qu      15908 E=     -379.5264928775 steps=  537 RMS= 0.73959E-03 Markov E=    -394.1488678     t=    59915.5
Qu      15909 E=     -394.4863855502 steps=  377 RMS= 0.95807E-03 Markov E=    -394.1488678     t=    59916.7
Qu      15910 E=     -394.4863795333 steps=  307 RMS= 0.88810E-03 Markov E=    -394.4863856     t=    59917.5
Qu      15911 E=     -385.7097982590 steps=  786 RMS= 0.94547E-03 Markov E=    -394.4863795     t=    59920.8
Qu      15912 E=     -395.5293843278 steps=  644 RMS= 0.71033E-03 Markov E=    -394.4863795     t=    59923.3
Qu      15913 E=     -390.7344534155 steps=  544 RMS= 0.92339E-03 Markov E=    -395.5293843     t=    59925.2
Qu      15914 E=     -394.1488840415 steps=  597 RMS= 0.98698E-03 Markov E=    -395.5293843     t=    59927.5
Qu      15915 E=     -395.2822402211 steps=  367 RMS= 0.88357E-03 Markov E=    -395.5293843     t=    59928.5
Qu      15916 E=     -387.0185890317 steps=  959 RMS= 0.60699E-03 Markov E=    -395.2822402     t=    59932.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   15917  did not converge
Qu      15917 E=   605335.0825702383 steps= 6975 RMS= 0.69175E-02 Markov E=    -395.2822402     t=    59970.8
Qu      15918 E=     -392.5972031843 steps=  476 RMS= 0.99042E-03 Markov E=    -395.2822402     t=    59972.3
Qu      15919 E=     -392.1444300817 steps=  571 RMS= 0.85019E-03 Markov E=    -395.2822402     t=    59974.4
Qu      15920 E=     -395.2822518626 steps=  334 RMS= 0.82414E-03 Markov E=    -395.2822402     t=    59975.3
Qu      15921 E=     -397.7692741042 steps=  368 RMS= 0.71867E-03 Markov E=    -395.2822519     t=    59976.4
Qu      15922 E=     -397.7691875813 steps=  407 RMS= 0.87250E-03 Markov E=    -397.7692741     t=    59977.6
Qu      15923 E=     -381.9606299317 steps=  653 RMS= 0.99000E-03 Markov E=    -397.7691876     t=    59980.1
Qu      15924 E=     -395.9044947431 steps=  410 RMS= 0.96687E-03 Markov E=    -397.7691876     t=    59981.3
Qu      15925 E=     -395.9044966823 steps=  591 RMS= 0.99140E-03 Markov E=    -395.9044947     t=    59983.6
Qu      15926 E=     -392.2367504203 steps=  543 RMS= 0.87897E-03 Markov E=    -395.9044967     t=    59985.5
Qu      15927 E=     -395.9386847027 steps=  489 RMS= 0.93908E-03 Markov E=    -395.9044967     t=    59987.1
Qu      15928 E=     -385.0194144409 steps=  505 RMS= 0.79491E-03 Markov E=    -395.9386847     t=    59988.8
Qu      15929 E=     -395.9387430501 steps=  373 RMS= 0.68568E-03 Markov E=    -395.9386847     t=    59989.9
Qu      15930 E=     -395.0196491589 steps=  371 RMS= 0.98037E-03 Markov E=    -395.9387431     t=    59991.0
Qu      15931 E=     -391.8475769178 steps=  523 RMS= 0.87173E-03 Markov E=    -395.0196492     t=    59992.8
Qu      15932 E=     -391.9622268988 steps=  490 RMS= 0.47185E-03 Markov E=    -395.0196492     t=    59994.5
Qu      15933 E=     -396.3623823339 steps=  601 RMS= 0.89029E-03 Markov E=    -395.0196492     t=    59996.7
Qu      15934 E=     -391.2280179464 steps=  492 RMS= 0.97989E-03 Markov E=    -396.3623823     t=    59998.4
WARNING - Quench   15935  did not converge
Qu      15935 E=   602821.6903418934 steps=10000 RMS=  1.0766     Markov E=    -396.3623823     t=    60054.5
Qu      15936 E=     -397.3416901224 steps=  353 RMS= 0.64029E-03 Markov E=    -396.3623823     t=    60055.5
Qu      15937 E=     -397.3416718981 steps=  786 RMS= 0.94635E-03 Markov E=    -397.3416901     t=    60058.8
Qu      15938 E=     -397.3416108320 steps=  470 RMS= 0.89158E-03 Markov E=    -397.3416719     t=    60060.4
Qu      15939 E=     -397.3416721613 steps=  421 RMS= 0.92123E-03 Markov E=    -397.3416108     t=    60061.7
Qu      15940 E=     -390.2910273884 steps=  481 RMS= 0.77267E-03 Markov E=    -397.3416722     t=    60063.3
Qu      15941 E=     -389.8917011904 steps=  771 RMS= 0.45754E-03 Markov E=    -397.3416722     t=    60066.5
Qu      15942 E=     -395.5676683668 steps=  867 RMS= 0.83715E-03 Markov E=    -397.3416722     t=    60070.2
WARNING - Quench   15943  did not converge
Qu      15943 E=   966955.6149254966 steps=10000 RMS= 0.15237     Markov E=    -397.3416722     t=    60125.9
Qu      15944 E=     -384.6533456186 steps=  707 RMS= 0.97166E-03 Markov E=    -397.3416722     t=    60128.7
Qu      15945 E=     -392.2896402300 steps=  635 RMS= 0.84388E-03 Markov E=    -397.3416722     t=    60131.2
Qu      15946 E=     -385.1822246042 steps=  529 RMS= 0.69977E-03 Markov E=    -397.3416722     t=    60133.0
Qu      15947 E=     -378.2348461241 steps=  934 RMS= 0.82925E-03 Markov E=    -397.3416722     t=    60136.9
Qu      15948 E=     -396.3622992790 steps=  432 RMS= 0.96990E-03 Markov E=    -397.3416722     t=    60138.3
Qu      15949 E=     -381.7699928343 steps=  424 RMS= 0.88655E-03 Markov E=    -397.3416722     t=    60139.6
Qu      15950 E=     -397.3416227641 steps=  593 RMS= 0.89184E-03 Markov E=    -397.3416722     t=    60141.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      15951 E=     -397.3416077491 steps=  585 RMS= 0.81632E-03 Markov E=    -397.3416228     t=    60143.9
Qu      15952 E=     -391.0215326024 steps=  599 RMS= 0.88594E-03 Markov E=    -397.3416077     t=    60146.1
Qu      15953 E=     -397.4375837969 steps=  392 RMS= 0.97990E-03 Markov E=    -397.3416077     t=    60147.3
Qu      15954 E=     -388.4573831030 steps=  419 RMS= 0.89696E-03 Markov E=    -397.4375838     t=    60148.6
Qu      15955 E=     -397.4375770325 steps=  444 RMS= 0.99380E-03 Markov E=    -397.4375838     t=    60149.9
Qu      15956 E=     -377.8418787712 steps=  809 RMS= 0.53436E-03 Markov E=    -397.4375770     t=    60153.3
Qu      15957 E=     -399.3759971764 steps=  551 RMS= 0.88864E-03 Markov E=    -397.4375770     t=    60155.3
Qu      15958 E=     -399.3903170533 steps=  512 RMS= 0.88627E-03 Markov E=    -399.3759972     t=    60157.1
Qu      15959 E=     -402.2150120574 steps=  516 RMS= 0.95529E-03 Markov E=    -399.3903171     t=    60158.8
Qu      15960 E=     -401.5341399431 steps=  379 RMS= 0.99965E-03 Markov E=    -402.2150121     t=    60159.9
Qu      15961 E=     -399.9676794333 steps=  463 RMS= 0.82614E-03 Markov E=    -402.2150121     t=    60161.4
Qu      15962 E=     -401.5342583762 steps=  506 RMS= 0.85349E-03 Markov E=    -402.2150121     t=    60163.1
Qu      15963 E=     -402.2149724570 steps=  352 RMS= 0.90208E-03 Markov E=    -402.2150121     t=    60164.1
Qu      15964 E=     -402.2149704555 steps=  286 RMS= 0.90366E-03 Markov E=    -402.2149725     t=    60164.9
Qu      15965 E=     -384.6982808283 steps=  645 RMS= 0.87481E-03 Markov E=    -402.2149705     t=    60167.4
Qu      15966 E=     -402.2149976064 steps=  387 RMS= 0.97793E-03 Markov E=    -402.2149705     t=    60168.5
Qu      15967 E=     -388.0892300268 steps=  583 RMS= 0.96747E-03 Markov E=    -402.2149976     t=    60170.7
Qu      15968 E=     -402.2149322087 steps=  487 RMS= 0.94296E-03 Markov E=    -402.2149976     t=    60172.3
Qu      15969 E=     -391.1911740045 steps=  468 RMS= 0.82244E-03 Markov E=    -402.2149322     t=    60173.8
WARNING - Quench   15970  did not converge
Qu      15970 E=  1024551.1042186620 steps=10000 RMS= 0.70642     Markov E=    -402.2149322     t=    60228.2
Qu      15971 E=     -389.6822291743 steps=  397 RMS= 0.95296E-03 Markov E=    -402.2149322     t=    60229.4
Qu      15972 E=     -391.6772654303 steps=  842 RMS= 0.87261E-03 Markov E=    -402.2149322     t=    60232.9
Qu      15973 E=     -383.2042533907 steps=  460 RMS= 0.93649E-03 Markov E=    -402.2149322     t=    60234.4
Qu      15974 E=     -401.5342449800 steps=  409 RMS= 0.94373E-03 Markov E=    -402.2149322     t=    60235.6
Qu      15975 E=     -388.4613791079 steps=  646 RMS= 0.94384E-03 Markov E=    -402.2149322     t=    60238.1
Qu      15976 E=     -387.4684727539 steps=  724 RMS= 0.93888E-03 Markov E=    -402.2149322     t=    60241.0
Qu      15977 E=     -397.5992806961 steps=  442 RMS= 0.89411E-03 Markov E=    -402.2149322     t=    60242.4
Qu      15978 E=     -397.5729120612 steps=  414 RMS= 0.88083E-03 Markov E=    -402.2149322     t=    60243.7
Qu      15979 E=     -393.5649913237 steps=  662 RMS= 0.94845E-03 Markov E=    -402.2149322     t=    60246.3
Qu      15980 E=     -397.5563978667 steps=  361 RMS= 0.78548E-03 Markov E=    -402.2149322     t=    60247.4
Qu      15981 E=     -390.9568260290 steps=  410 RMS= 0.76742E-03 Markov E=    -402.2149322     t=    60248.6
Qu      15982 E=     2093.3737811408 steps=  739 RMS= 0.96281E-03 Markov E=    -402.2149322     t=    60251.7
Qu      15983 E=     -401.5342613921 steps=  394 RMS= 0.70826E-03 Markov E=    -402.2149322     t=    60252.8
Qu      15984 E=     -398.9814723399 steps=  469 RMS= 0.91266E-03 Markov E=    -401.5342614     t=    60254.4
Qu      15985 E=     -388.9379300375 steps=  684 RMS= 0.97166E-03 Markov E=    -398.9814723     t=    60257.1
Qu      15986 E=     -398.9815403791 steps=  521 RMS= 0.98228E-03 Markov E=    -398.9814723     t=    60259.0
Qu      15987 E=     -396.4049071999 steps=  636 RMS= 0.69230E-03 Markov E=    -398.9815404     t=    60261.4
Qu      15988 E=     -399.0994415841 steps=  374 RMS= 0.85909E-03 Markov E=    -396.4049072     t=    60262.5
Qu      15989 E=     -388.1128128814 steps=  505 RMS= 0.98676E-03 Markov E=    -399.0994416     t=    60264.2
Qu      15990 E=     -392.6438412127 steps=  420 RMS= 0.93749E-03 Markov E=    -399.0994416     t=    60265.5
Qu      15991 E=     -390.8793213946 steps=  738 RMS= 0.85761E-03 Markov E=    -399.0994416     t=    60268.5
Qu      15992 E=     -399.3903738942 steps=  368 RMS= 0.91698E-03 Markov E=    -399.0994416     t=    60269.5
Qu      15993 E=     -389.3304648277 steps=  722 RMS= 0.80747E-03 Markov E=    -399.3903739     t=    60272.4
Qu      15994 E=     -393.5650073509 steps=  476 RMS= 0.87601E-03 Markov E=    -399.3903739     t=    60274.0
Qu      15995 E=     -387.4546375424 steps=  512 RMS= 0.95149E-03 Markov E=    -399.3903739     t=    60275.8
Qu      15996 E=     -396.3329519472 steps=  607 RMS= 0.85390E-03 Markov E=    -399.3903739     t=    60278.1
Qu      15997 E=     -399.3903993493 steps=  549 RMS= 0.81422E-03 Markov E=    -399.3903739     t=    60280.0
Qu      15998 E=     -399.3903601809 steps=  387 RMS= 0.81598E-03 Markov E=    -399.3903993     t=    60281.2
Qu      15999 E=     -399.3760072005 steps=  483 RMS= 0.95677E-03 Markov E=    -399.3903602     t=    60282.8
Qu      16000 E=     -399.3759803028 steps=  478 RMS= 0.92970E-03 Markov E=    -399.3760072     t=    60284.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      16001 E=     -389.4898959039 steps=  774 RMS= 0.84426E-03 Markov E=    -399.3759803     t=    60287.5
Qu      16002 E=     -373.3151118111 steps= 1288 RMS= 0.95351E-03 Markov E=    -399.3759803     t=    60293.2
Qu      16003 E=     -394.0168405520 steps=  427 RMS= 0.95999E-03 Markov E=    -399.3759803     t=    60294.5
Qu      16004 E=     -393.1609660131 steps=  822 RMS= 0.75405E-03 Markov E=    -399.3759803     t=    60298.0
Qu      16005 E=     -390.1677992189 steps=  575 RMS= 0.93276E-03 Markov E=    -399.3759803     t=    60300.1
Qu      16006 E=     -387.0530387566 steps=  502 RMS= 0.60417E-03 Markov E=    -399.3759803     t=    60301.8
Qu      16007 E=     -401.5342304401 steps=  510 RMS= 0.95113E-03 Markov E=    -399.3759803     t=    60303.6
Qu      16008 E=     2095.8501799894 steps=  493 RMS= 0.89596E-03 Markov E=    -401.5342304     t=    60305.3
Qu      16009 E=     -390.1833650656 steps=  666 RMS= 0.92832E-03 Markov E=    -401.5342304     t=    60307.8
Qu      16010 E=     -396.3329140364 steps=  512 RMS= 0.98615E-03 Markov E=    -401.5342304     t=    60309.6
Qu      16011 E=     -398.2604471949 steps=  424 RMS= 0.87779E-03 Markov E=    -401.5342304     t=    60310.9
Qu      16012 E=     -401.5342600680 steps=  396 RMS= 0.94791E-03 Markov E=    -401.5342304     t=    60312.1
Qu      16013 E=     -399.1512673760 steps=  570 RMS= 0.88102E-03 Markov E=    -401.5342601     t=    60314.1
Qu      16014 E=     -388.3051519047 steps=  385 RMS= 0.88003E-03 Markov E=    -401.5342601     t=    60315.3
Qu      16015 E=     -398.9815234333 steps=  391 RMS= 0.93086E-03 Markov E=    -401.5342601     t=    60316.4
Qu      16016 E=     -395.7893945961 steps=  624 RMS= 0.58286E-03 Markov E=    -401.5342601     t=    60318.8
Qu      16017 E=     -401.5342577792 steps=  513 RMS= 0.94446E-03 Markov E=    -401.5342601     t=    60320.6
Qu      16018 E=     -391.8535716066 steps=  739 RMS= 0.85215E-03 Markov E=    -401.5342578     t=    60323.6
Qu      16019 E=     -398.6603394144 steps=  373 RMS= 0.90635E-03 Markov E=    -401.5342578     t=    60324.6
Qu      16020 E=     -401.5342561494 steps=  398 RMS= 0.99153E-03 Markov E=    -401.5342578     t=    60325.8
WARNING - Quench   16021  did not converge
Qu      16021 E=  1642248.7625087310 steps=10000 RMS= 0.35006     Markov E=    -401.5342561     t=    60379.6
Qu      16022 E=     -386.5153385368 steps=  429 RMS= 0.99121E-03 Markov E=    -401.5342561     t=    60380.9
Qu      16023 E=     -391.6505793840 steps=  620 RMS= 0.84911E-03 Markov E=    -401.5342561     t=    60383.2
Qu      16024 E=     -397.3962584583 steps=  413 RMS= 0.96702E-03 Markov E=    -401.5342561     t=    60384.5
Qu      16025 E=     -385.3886255783 steps=  668 RMS= 0.97133E-03 Markov E=    -397.3962585     t=    60387.1
Qu      16026 E=     -398.6929018778 steps=  389 RMS= 0.87384E-03 Markov E=    -397.3962585     t=    60388.2
Qu      16027 E=     2090.0790517773 steps=  484 RMS= 0.97673E-03 Markov E=    -398.6929019     t=    60389.8
Qu      16028 E=     -398.6929256909 steps=  477 RMS= 0.93421E-03 Markov E=    -398.6929019     t=    60391.4
Qu      16029 E=     -394.0165617787 steps=  395 RMS= 0.79023E-03 Markov E=    -398.6929257     t=    60392.6
Qu      16030 E=     -389.5037780220 steps=  472 RMS= 0.88378E-03 Markov E=    -398.6929257     t=    60394.1
Qu      16031 E=     -386.2512932520 steps=  807 RMS= 0.66311E-03 Markov E=    -398.6929257     t=    60397.5
Qu      16032 E=     -398.5856056911 steps=  421 RMS= 0.59341E-03 Markov E=    -398.6929257     t=    60398.8
Qu      16033 E=   147636.7705841790 steps= 3608 RMS= 0.91619E-03 Markov E=    -398.5856057     t=    60417.5
Qu      16034 E=     -393.7766584084 steps=  466 RMS= 0.99110E-03 Markov E=    -398.5856057     t=    60419.0
Qu      16035 E=     -396.4148703129 steps=  484 RMS= 0.90552E-03 Markov E=    -398.5856057     t=    60420.6
Qu      16036 E=     -393.4054229911 steps=  732 RMS= 0.76727E-03 Markov E=    -398.5856057     t=    60423.4
Qu      16037 E=     -398.5855944767 steps=  370 RMS= 0.95780E-03 Markov E=    -398.5856057     t=    60424.5
Qu      16038 E=     -381.2136946913 steps=  618 RMS= 0.97539E-03 Markov E=    -398.5855945     t=    60426.7
Qu      16039 E=     -380.4563458035 steps=  688 RMS= 0.70830E-03 Markov E=    -398.5855945     t=    60429.2
Qu      16040 E=     -398.5859717325 steps=  477 RMS= 0.97051E-03 Markov E=    -398.5855945     t=    60430.7
Qu      16041 E=     -398.5820848777 steps=  471 RMS= 0.90139E-03 Markov E=    -398.5859717     t=    60432.2
Qu      16042 E=     -398.5839864265 steps=  734 RMS= 0.70092E-03 Markov E=    -398.5820849     t=    60435.1
Qu      16043 E=     -387.9276750878 steps=  398 RMS= 0.99987E-03 Markov E=    -398.5839864     t=    60436.2
Qu      16044 E=     -387.5487093776 steps=  758 RMS= 0.72502E-03 Markov E=    -398.5839864     t=    60439.3
Qu      16045 E=     -397.8436924734 steps=  747 RMS= 0.86424E-03 Markov E=    -398.5839864     t=    60442.3
Qu      16046 E=     -393.6116077036 steps=  592 RMS= 0.77466E-03 Markov E=    -398.5839864     t=    60444.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16047  did not converge
Qu      16047 E=     -387.6509442968 steps=  992 RMS=  3.7804     Markov E=    -398.5839864     t=    60448.7
Qu      16048 E=     -398.5802311780 steps=  357 RMS= 0.74893E-03 Markov E=    -398.5839864     t=    60449.7
Qu      16049 E=     -393.9344245599 steps=  533 RMS= 0.95571E-03 Markov E=    -398.5802312     t=    60451.5
Qu      16050 E=     -398.5802097606 steps=  341 RMS= 0.70613E-03 Markov E=    -398.5802312     t=    60452.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      16051 E=     -393.4209794819 steps=  613 RMS= 0.91985E-03 Markov E=    -398.5802098     t=    60454.7
Qu      16052 E=     -398.5855408137 steps=  374 RMS= 0.92395E-03 Markov E=    -398.5802098     t=    60455.8
Qu      16053 E=     -396.5536879583 steps=  541 RMS= 0.96678E-03 Markov E=    -398.5855408     t=    60457.7
Qu      16054 E=     -393.7562664669 steps=  501 RMS= 0.86674E-03 Markov E=    -398.5855408     t=    60459.4
Qu      16055 E=     -398.5855053009 steps=  368 RMS= 0.89238E-03 Markov E=    -398.5855408     t=    60460.5
Qu      16056 E=     -396.5536889304 steps=  402 RMS= 0.56936E-03 Markov E=    -398.5855053     t=    60461.7
Qu      16057 E=     -398.5856045379 steps=  449 RMS= 0.89550E-03 Markov E=    -398.5855053     t=    60463.1
Qu      16058 E=     -398.5412198252 steps=  516 RMS= 0.96754E-03 Markov E=    -398.5856045     t=    60464.8
Qu      16059 E=     -398.5855839273 steps=  392 RMS= 0.97269E-03 Markov E=    -398.5412198     t=    60465.9
Qu      16060 E=     -398.1763459368 steps=  807 RMS= 0.74413E-03 Markov E=    -398.5855839     t=    60469.2
Qu      16061 E=     -398.2029394260 steps=  465 RMS= 0.97221E-03 Markov E=    -398.1763459     t=    60470.7
Qu      16062 E=     -382.5911571070 steps=  416 RMS= 0.77186E-03 Markov E=    -398.2029394     t=    60472.0
Qu      16063 E=     -394.3311366858 steps=  464 RMS= 0.95249E-03 Markov E=    -398.2029394     t=    60473.5
Qu      16064 E=     -396.5577640015 steps=  764 RMS= 0.88227E-03 Markov E=    -398.2029394     t=    60476.6
Qu      16065 E=     -398.2029324529 steps=  371 RMS= 0.74978E-03 Markov E=    -398.2029394     t=    60477.7
WARNING - Quench   16066  did not converge
Qu      16066 E=  1010506.1270929720 steps=10000 RMS= 0.24155     Markov E=    -398.2029325     t=    60533.3
Qu      16067 E=     -381.8476764167 steps=  686 RMS= 0.91533E-03 Markov E=    -398.2029325     t=    60536.1
Qu      16068 E=     4404.4969918701 steps=  769 RMS= 0.66666E-03 Markov E=    -398.2029325     t=    60539.4
Qu      16069 E=     -395.0315960045 steps=  532 RMS= 0.91903E-03 Markov E=    -398.2029325     t=    60541.3
Qu      16070 E=     -394.4657214112 steps=  404 RMS= 0.94045E-03 Markov E=    -398.2029325     t=    60542.5
Qu      16071 E=     -389.3826363108 steps=  586 RMS= 0.89807E-03 Markov E=    -398.2029325     t=    60544.7
Qu      16072 E=     -394.4657365078 steps=  399 RMS= 0.83635E-03 Markov E=    -398.2029325     t=    60545.9
WARNING - Quench   16073  did not converge
Qu      16073 E=   405361.9222399620 steps=10000 RMS= 0.12997     Markov E=    -398.2029325     t=    60600.6
Qu      16074 E=     -398.2028873204 steps=  363 RMS= 0.95682E-03 Markov E=    -398.2029325     t=    60601.7
Qu      16075 E=     -399.9676976696 steps=  636 RMS= 0.98094E-03 Markov E=    -398.2028873     t=    60604.1
Qu      16076 E=     -399.6239158067 steps=  384 RMS= 0.96369E-03 Markov E=    -399.9676977     t=    60605.2
Qu      16077 E=     -398.5802392776 steps=  398 RMS= 0.94305E-03 Markov E=    -399.6239158     t=    60606.4
Qu      16078 E=     -398.5802312533 steps=  662 RMS= 0.95673E-03 Markov E=    -398.5802393     t=    60609.0
Qu      16079 E=     -394.6359456772 steps=  484 RMS= 0.92042E-03 Markov E=    -398.5802313     t=    60610.6
Qu      16080 E=     -388.3163819800 steps=  712 RMS= 0.67846E-03 Markov E=    -398.5802313     t=    60613.4
Qu      16081 E=     -398.5801932892 steps=  443 RMS= 0.89101E-03 Markov E=    -398.5802313     t=    60614.8
Qu      16082 E=     -389.3209005466 steps=  507 RMS= 0.93599E-03 Markov E=    -398.5801933     t=    60616.5
Qu      16083 E=     -392.6229189527 steps=  570 RMS= 0.61345E-03 Markov E=    -398.5801933     t=    60618.6
Qu      16084 E=     -398.5855826842 steps=  373 RMS= 0.73785E-03 Markov E=    -398.5801933     t=    60619.7
Qu      16085 E=     -389.8896168851 steps=  453 RMS= 0.70938E-03 Markov E=    -398.5855827     t=    60621.1
Qu      16086 E=     -399.9059123743 steps=  475 RMS= 0.95953E-03 Markov E=    -398.5855827     t=    60622.7
Qu      16087 E=     -393.7696262874 steps=  373 RMS= 0.94739E-03 Markov E=    -399.9059124     t=    60623.8
Qu      16088 E=     -398.5855973680 steps=  468 RMS= 0.91262E-03 Markov E=    -399.9059124     t=    60625.2
Qu      16089 E=     -398.5856034052 steps=  487 RMS= 0.98154E-03 Markov E=    -398.5855974     t=    60626.8
Qu      16090 E=     -398.5845819663 steps=  497 RMS= 0.95805E-03 Markov E=    -398.5856034     t=    60628.5
Qu      16091 E=     -392.3594539323 steps=  526 RMS= 0.85667E-03 Markov E=    -398.5845820     t=    60630.3
Qu      16092 E=     -393.9472221572 steps=  497 RMS= 0.66481E-03 Markov E=    -398.5845820     t=    60632.0
Qu      16093 E=     -398.5855881627 steps=  457 RMS= 0.95465E-03 Markov E=    -398.5845820     t=    60633.5
Qu      16094 E=     -398.5723211003 steps=  617 RMS= 0.97169E-03 Markov E=    -398.5855882     t=    60635.8
Qu      16095 E=     -385.9333387896 steps= 1035 RMS= 0.87288E-03 Markov E=    -398.5723211     t=    60640.2
Qu      16096 E=     -395.7403436559 steps=  380 RMS= 0.99067E-03 Markov E=    -398.5723211     t=    60641.4
Qu      16097 E=     -395.7403401982 steps=  444 RMS= 0.93296E-03 Markov E=    -398.5723211     t=    60642.7
Qu      16098 E=     -387.1877553407 steps=  553 RMS= 0.87818E-03 Markov E=    -398.5723211     t=    60644.8
Qu      16099 E=     -396.5666328733 steps=  456 RMS= 0.76485E-03 Markov E=    -398.5723211     t=    60646.2
Qu      16100 E=     -396.5536904102 steps=  494 RMS= 0.77353E-03 Markov E=    -396.5666329     t=    60647.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      16101 E=     -396.5536798646 steps=  352 RMS= 0.98937E-03 Markov E=    -396.5536904     t=    60648.9
WARNING - Quench   16102  did not converge
Qu      16102 E=  1659411.8817722730 steps=10000 RMS= 0.95657     Markov E=    -396.5536799     t=    60703.9
Qu      16103 E=     -396.5664782033 steps=  450 RMS= 0.87649E-03 Markov E=    -396.5536799     t=    60705.3
Qu      16104 E=     -396.5519294885 steps=  738 RMS= 0.71775E-03 Markov E=    -396.5664782     t=    60708.4
Qu      16105 E=     -396.5536660161 steps=  430 RMS= 0.80264E-03 Markov E=    -396.5519295     t=    60709.7
Qu      16106 E=     -390.7880215140 steps=  675 RMS= 0.81330E-03 Markov E=    -396.5536660     t=    60712.4
Qu      16107 E=     -386.8666104926 steps=  548 RMS= 0.59928E-03 Markov E=    -396.5536660     t=    60714.3
Qu      16108 E=     -395.7403504360 steps=  463 RMS= 0.95875E-03 Markov E=    -396.5536660     t=    60715.8
WARNING - Quench   16109  did not converge
Qu      16109 E=  1067764.7721149240 steps=10000 RMS=  3.8742     Markov E=    -395.7403504     t=    60769.8
Qu      16110 E=     -390.9613937234 steps=  415 RMS= 0.79083E-03 Markov E=    -395.7403504     t=    60771.1
Qu      16111 E=     -389.8190729382 steps=  550 RMS= 0.95296E-03 Markov E=    -395.7403504     t=    60773.0
Qu      16112 E=     -396.5664623852 steps=  476 RMS= 0.87807E-03 Markov E=    -395.7403504     t=    60774.6
Qu      16113 E=     -398.5802261637 steps=  413 RMS= 0.72588E-03 Markov E=    -396.5664624     t=    60775.9
Qu      16114 E=     -390.8394404601 steps=  840 RMS= 0.55377E-03 Markov E=    -398.5802262     t=    60779.4
Qu      16115 E=     -396.5536472940 steps=  530 RMS= 0.94432E-03 Markov E=    -398.5802262     t=    60781.2
Qu      16116 E=     -396.5537047368 steps=  450 RMS= 0.92010E-03 Markov E=    -396.5536473     t=    60782.7
Qu      16117 E=     2105.2610618373 steps=  712 RMS= 0.69902E-03 Markov E=    -396.5537047     t=    60785.5
Qu      16118 E=     -396.5565850244 steps=  639 RMS= 0.98688E-03 Markov E=    -396.5537047     t=    60788.0
Qu      16119 E=     -396.5536697959 steps=  441 RMS= 0.91177E-03 Markov E=    -396.5565850     t=    60789.3
Qu      16120 E=     -391.5144054701 steps=  446 RMS= 0.93158E-03 Markov E=    -396.5536698     t=    60790.7
Qu      16121 E=     -387.9665262990 steps=  717 RMS= 0.95939E-03 Markov E=    -396.5536698     t=    60793.6
Qu      16122 E=     -397.1341585044 steps=  755 RMS= 0.92057E-03 Markov E=    -396.5536698     t=    60796.6
Qu      16123 E=     -399.7884229872 steps=  547 RMS= 0.92587E-03 Markov E=    -397.1341585     t=    60798.6
Qu      16124 E=     -394.8490600997 steps=  443 RMS= 0.98314E-03 Markov E=    -399.7884230     t=    60800.0
Qu      16125 E=     -393.3169890455 steps=  454 RMS= 0.87375E-03 Markov E=    -399.7884230     t=    60801.5
Qu      16126 E=     -398.4040562401 steps=  761 RMS= 0.97411E-03 Markov E=    -399.7884230     t=    60804.6
Qu      16127 E=     -399.7884339543 steps=  492 RMS= 0.86603E-03 Markov E=    -399.7884230     t=    60806.3
Qu      16128 E=     -398.9650661189 steps=  437 RMS= 0.96652E-03 Markov E=    -399.7884340     t=    60807.7
Qu      16129 E=     -398.9650023187 steps=  397 RMS= 0.78092E-03 Markov E=    -398.9650661     t=    60808.9
Qu      16130 E=     -396.5154553832 steps=  447 RMS= 0.93232E-03 Markov E=    -398.9650023     t=    60810.3
Qu      16131 E=     -398.9651054847 steps=  374 RMS= 0.95556E-03 Markov E=    -398.9650023     t=    60811.4
Qu      16132 E=     -398.9650923397 steps=  392 RMS= 0.86927E-03 Markov E=    -398.9651055     t=    60812.5
Qu      16133 E=     -398.9650757102 steps=  404 RMS= 0.98455E-03 Markov E=    -398.9650923     t=    60813.8
Qu      16134 E=     -395.4814139345 steps=  465 RMS= 0.99874E-03 Markov E=    -398.9650757     t=    60815.2
Qu      16135 E=     -399.4937120207 steps=  448 RMS= 0.93381E-03 Markov E=    -398.9650757     t=    60816.7
Qu      16136 E=     -391.0270110215 steps=  671 RMS= 0.90815E-03 Markov E=    -399.4937120     t=    60819.2
Qu      16137 E=     -399.5720516589 steps=  395 RMS= 0.81429E-03 Markov E=    -399.4937120     t=    60820.3
Qu      16138 E=     -398.7308987388 steps=  445 RMS= 0.79314E-03 Markov E=    -399.5720517     t=    60821.8
Qu      16139 E=     -387.2535543633 steps=  419 RMS= 0.96057E-03 Markov E=    -398.7308987     t=    60823.0
Qu      16140 E=     -393.3753553618 steps=  515 RMS= 0.96188E-03 Markov E=    -398.7308987     t=    60824.8
Qu      16141 E=     -393.3887241106 steps=  886 RMS= 0.69319E-03 Markov E=    -398.7308987     t=    60828.5
Qu      16142 E=     -394.3902817690 steps=  761 RMS= 0.68523E-03 Markov E=    -398.7308987     t=    60831.6
Qu      16143 E=     -398.0023160816 steps=  643 RMS= 0.77231E-03 Markov E=    -398.7308987     t=    60834.1
Qu      16144 E=     -399.2267551913 steps=  852 RMS= 0.89194E-03 Markov E=    -398.7308987     t=    60837.5
Qu      16145 E=     -393.8069830541 steps=  515 RMS= 0.98731E-03 Markov E=    -399.2267552     t=    60839.3
Qu      16146 E=     -399.3481184034 steps=  441 RMS= 0.82948E-03 Markov E=    -399.2267552     t=    60840.7
Qu      16147 E=     -396.5155034595 steps=  602 RMS= 0.92054E-03 Markov E=    -399.3481184     t=    60843.0
Qu      16148 E=     -399.3486908937 steps=  485 RMS= 0.97088E-03 Markov E=    -399.3481184     t=    60844.6
Qu      16149 E=     -399.3486681025 steps=  365 RMS= 0.87961E-03 Markov E=    -399.3486909     t=    60845.6
Qu      16150 E=     -396.3302890803 steps=  455 RMS= 0.90954E-03 Markov E=    -399.3486681     t=    60847.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench   16151  did not converge
Qu      16151 E=  1642250.3960831860 steps=10000 RMS= 0.98168E-01 Markov E=    -399.3486681     t=    60901.5
Qu      16152 E=     -399.4594529959 steps=  925 RMS= 0.84930E-03 Markov E=    -399.3486681     t=    60905.3
Qu      16153 E=     -383.8197860302 steps=  654 RMS= 0.87562E-03 Markov E=    -399.4594530     t=    60907.7
Qu      16154 E=     -391.4047689871 steps=  633 RMS= 0.98817E-03 Markov E=    -399.4594530     t=    60910.0
Qu      16155 E=     -399.3480888451 steps=  361 RMS= 0.75136E-03 Markov E=    -399.4594530     t=    60911.1
Qu      16156 E=     -385.4519268193 steps=  694 RMS= 0.98339E-03 Markov E=    -399.3480888     t=    60913.6
Qu      16157 E=     -399.3481217145 steps=  481 RMS= 0.90950E-03 Markov E=    -399.3480888     t=    60915.1
Qu      16158 E=     -399.3482139852 steps=  570 RMS= 0.99637E-03 Markov E=    -399.3481217     t=    60917.2
Qu      16159 E=     -398.4040601645 steps=  604 RMS= 0.85343E-03 Markov E=    -399.3482140     t=    60919.4
Qu      16160 E=     -398.9777624351 steps=  512 RMS= 0.97436E-03 Markov E=    -399.3482140     t=    60921.1
Qu      16161 E=     -391.6691028780 steps=  347 RMS= 0.92153E-03 Markov E=    -399.3482140     t=    60922.1
Qu      16162 E=     -396.9035233870 steps=  805 RMS= 0.81086E-03 Markov E=    -399.3482140     t=    60925.5
Qu      16163 E=     -399.3481003529 steps=  446 RMS= 0.97988E-03 Markov E=    -399.3482140     t=    60926.8
Qu      16164 E=     -394.8242694898 steps=  477 RMS= 0.95261E-03 Markov E=    -399.3481004     t=    60928.4
Qu      16165 E=     -396.5154583818 steps=  624 RMS= 0.77479E-03 Markov E=    -399.3481004     t=    60930.7
Qu      16166 E=     -387.2025976346 steps=  528 RMS= 0.96380E-03 Markov E=    -399.3481004     t=    60932.5
Qu      16167 E=     -398.3805834047 steps=  652 RMS= 0.98610E-03 Markov E=    -399.3481004     t=    60935.0
Qu      16168 E=     -386.9925251601 steps=  903 RMS= 0.83910E-03 Markov E=    -399.3481004     t=    60938.7
Qu      16169 E=     -392.5993292264 steps=  601 RMS= 0.86222E-03 Markov E=    -399.3481004     t=    60941.0
Qu      16170 E=     -393.9136414287 steps=  709 RMS= 0.83436E-03 Markov E=    -399.3481004     t=    60943.8
Qu      16171 E=     -397.1236817517 steps=  903 RMS= 0.87992E-03 Markov E=    -399.3481004     t=    60947.6
Qu      16172 E=     -396.3348461678 steps=  375 RMS= 0.82859E-03 Markov E=    -399.3481004     t=    60948.7
Qu      16173 E=     -391.4461975408 steps=  876 RMS= 0.91918E-03 Markov E=    -399.3481004     t=    60952.2
Qu      16174 E=     -399.3497827876 steps=  561 RMS= 0.96944E-03 Markov E=    -399.3481004     t=    60954.2
Qu      16175 E=     -395.0295856967 steps=  671 RMS= 0.87190E-03 Markov E=    -399.3497828     t=    60956.8
Qu      16176 E=     -399.3481344331 steps=  463 RMS= 0.96759E-03 Markov E=    -399.3497828     t=    60958.3
Qu      16177 E=     -396.5154191617 steps=  485 RMS= 0.88693E-03 Markov E=    -399.3481344     t=    60959.9
Qu      16178 E=     -398.1303765728 steps=  777 RMS= 0.69951E-03 Markov E=    -399.3481344     t=    60963.0
Qu      16179 E=     -380.3644071245 steps=  511 RMS= 0.92444E-03 Markov E=    -399.3481344     t=    60964.8
Qu      16180 E=     -398.3805678910 steps=  436 RMS= 0.95209E-03 Markov E=    -399.3481344     t=    60966.1
Qu      16181 E=     -392.8455005602 steps=  435 RMS= 0.79786E-03 Markov E=    -398.3805679     t=    60967.4
WARNING - Quench   16182  did not converge
Qu      16182 E=   915347.7877236176 steps=10000 RMS=  1.2017     Markov E=    -392.8455006     t=    61023.2
Qu      16183 E=     -388.8326268238 steps=  750 RMS= 0.83517E-03 Markov E=    -392.8455006     t=    61026.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16184  did not converge
Qu      16184 E=     3543.6541430879 steps=  160 RMS=  13.889     Markov E=    -392.8455006     t=    61027.2
ASN   7 in SEG  1 has failed the amide bond check with angle****** IICD=    65
LYS   8 in SEG  1 has failed the amide bond check with angle21.203 IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu      16185 E=     -395.2433598874 steps=  490 RMS= 0.94807E-03 Markov E=    -392.8455006     t=    61028.8
Qu      16186 E=     -391.0386273224 steps=  641 RMS= 0.96036E-03 Markov E=    -395.2433599     t=    61031.3
Qu      16187 E=     -392.8787807813 steps=  501 RMS= 0.90013E-03 Markov E=    -395.2433599     t=    61032.9
Qu      16188 E=     -395.2433543357 steps=  753 RMS= 0.59237E-03 Markov E=    -395.2433599     t=    61036.0
Qu      16189 E=     -388.1531496216 steps=  519 RMS= 0.76070E-03 Markov E=    -395.2433543     t=    61037.7
WARNING - Quench   16190  did not converge
Qu      16190 E=   609943.8367864948 steps=10000 RMS= 0.61336     Markov E=    -395.2433543     t=    61092.4
Qu      16191 E=     -398.4300026516 steps=  606 RMS= 0.67579E-03 Markov E=    -395.2433543     t=    61094.6
Qu      16192 E=     -386.7739105453 steps=  519 RMS= 0.82998E-03 Markov E=    -398.4300027     t=    61096.4
Qu      16193 E=     -399.3211941853 steps=  865 RMS= 0.83553E-03 Markov E=    -398.4300027     t=    61100.0
Qu      16194 E=     -392.6879371128 steps=  500 RMS= 0.89249E-03 Markov E=    -399.3211942     t=    61101.7
Qu      16195 E=   146572.0861423316 steps= 4505 RMS= 0.83696E-03 Markov E=    -399.3211942     t=    61125.8
Qu      16196 E=     -399.3487712580 steps=  543 RMS= 0.97183E-03 Markov E=    -399.3211942     t=    61127.8
Qu      16197 E=     -388.5587001167 steps=  861 RMS= 0.91621E-03 Markov E=    -399.3487713     t=    61131.3
Qu      16198 E=     -394.8505491093 steps=  458 RMS= 0.95890E-03 Markov E=    -399.3487713     t=    61132.8
Qu      16199 E=     -399.1832119947 steps=  902 RMS= 0.55369E-03 Markov E=    -399.3487713     t=    61136.5
Qu      16200 E=     -392.6878345067 steps=  416 RMS= 0.83512E-03 Markov E=    -399.1832120     t=    61137.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      16201 E=     -399.3487552161 steps=  436 RMS= 0.90190E-03 Markov E=    -399.1832120     t=    61139.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16202  did not converge
Qu      16202 E=   709917.7470360978 steps= 5178 RMS= 0.24481E-02 Markov E=    -399.3487552     t=    61167.1
LYS   8 in SEG  1 has undergone CA inversion. IICD=    82
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      16203 E=     -394.4984017419 steps=  426 RMS= 0.92341E-03 Markov E=    -399.3487552     t=    61168.4
WARNING - Quench   16204  did not converge
Qu      16204 E=  1050203.2177132210 steps=10000 RMS= 0.48209E-01 Markov E=    -399.3487552     t=    61223.1
Qu      16205 E=     -392.8853359165 steps=  480 RMS= 0.73066E-03 Markov E=    -399.3487552     t=    61224.7
Qu      16206 E=     -393.0717759866 steps=  762 RMS= 0.85908E-03 Markov E=    -399.3487552     t=    61227.9
Qu      16207 E=     -390.0586912106 steps=  742 RMS= 0.81284E-03 Markov E=    -399.3487552     t=    61230.9
Qu      16208 E=     -394.1421819863 steps=  389 RMS= 0.84243E-03 Markov E=    -399.3487552     t=    61232.1
Qu      16209 E=     -396.1277311841 steps=  538 RMS= 0.99336E-03 Markov E=    -399.3487552     t=    61234.0
Qu      16210 E=     -398.9777786720 steps=  554 RMS= 0.87534E-03 Markov E=    -399.3487552     t=    61236.0
Qu      16211 E=     -393.8530254134 steps=  503 RMS= 0.80627E-03 Markov E=    -398.9777787     t=    61237.7
Qu      16212 E=     -390.5265486529 steps=  571 RMS= 0.79319E-03 Markov E=    -398.9777787     t=    61239.8
Qu      16213 E=     -398.9777685241 steps=  407 RMS= 0.97744E-03 Markov E=    -398.9777787     t=    61241.0
Qu      16214 E=     -398.9777469586 steps=  437 RMS= 0.97658E-03 Markov E=    -398.9777685     t=    61242.4
Qu      16215 E=     -397.3529345931 steps=  345 RMS= 0.93294E-03 Markov E=    -398.9777470     t=    61243.3
Qu      16216 E=     -395.0730733056 steps=  759 RMS= 0.82867E-03 Markov E=    -398.9777470     t=    61246.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16217  did not converge
Qu      16217 E=  1064227.7867940430 steps= 7292 RMS= 0.24466E-01 Markov E=    -398.9777470     t=    61286.8
Qu      16218 E=     -387.2290809888 steps=  802 RMS= 0.40025E-03 Markov E=    -398.9777470     t=    61289.9
Qu      16219 E=     -394.3155486138 steps=  949 RMS= 0.58956E-03 Markov E=    -398.9777470     t=    61294.0
Qu      16220 E=     -392.2928626433 steps=  704 RMS= 0.99509E-03 Markov E=    -398.9777470     t=    61296.7
Qu      16221 E=     -399.3489179739 steps=  647 RMS= 0.81227E-03 Markov E=    -398.9777470     t=    61299.2
Qu      16222 E=     -396.5153133094 steps=  714 RMS= 0.91820E-03 Markov E=    -399.3489180     t=    61302.0
Qu      16223 E=     -398.9777616950 steps=  572 RMS= 0.86322E-03 Markov E=    -399.3489180     t=    61304.1
Qu      16224 E=     -392.2497075152 steps=  798 RMS= 0.89673E-03 Markov E=    -398.9777617     t=    61307.5
Qu      16225 E=     3273.5389597874 steps=  476 RMS= 0.99938E-03 Markov E=    -398.9777617     t=    61309.1
Qu      16226 E=     -398.1592344158 steps=  542 RMS= 0.92554E-03 Markov E=    -398.9777617     t=    61311.0
Qu      16227 E=     -396.4585222482 steps=  312 RMS= 0.98393E-03 Markov E=    -398.1592344     t=    61311.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16228  did not converge
Qu      16228 E=   604891.8493231548 steps= 8994 RMS= 0.21753E-01 Markov E=    -398.1592344     t=    61362.5
Qu      16229 E=     -394.8277883069 steps=  743 RMS= 0.75978E-03 Markov E=    -398.1592344     t=    61365.4
Qu      16230 E=     -390.4340399624 steps=  562 RMS= 0.95324E-03 Markov E=    -398.1592344     t=    61367.4
Qu      16231 E=     -394.5929248008 steps=  503 RMS= 0.89501E-03 Markov E=    -398.1592344     t=    61369.1
Qu      16232 E=     -400.3289244117 steps=  843 RMS= 0.87583E-03 Markov E=    -398.1592344     t=    61372.7
WARNING - Quench   16233  did not converge
Qu      16233 E=  1480441.2397854780 steps=10000 RMS=  1.3692     Markov E=    -400.3289244     t=    61427.5
Qu      16234 E=     -392.4510836028 steps=  448 RMS= 0.96791E-03 Markov E=    -400.3289244     t=    61428.9
Qu      16235 E=     -397.5063998394 steps=  488 RMS= 0.99243E-03 Markov E=    -400.3289244     t=    61430.5
Qu      16236 E=     -399.2546063548 steps=  475 RMS= 0.99251E-03 Markov E=    -397.5063998     t=    61432.1
Qu      16237 E=     -399.2484229467 steps=  723 RMS= 0.76149E-03 Markov E=    -399.2546064     t=    61434.8
Qu      16238 E=     -399.2529051073 steps=  473 RMS= 0.82732E-03 Markov E=    -399.2484229     t=    61436.4
Qu      16239 E=     -398.1285717049 steps=  472 RMS= 0.99635E-03 Markov E=    -399.2529051     t=    61437.9
Qu      16240 E=     -393.3293755455 steps=  707 RMS= 0.98993E-03 Markov E=    -399.2529051     t=    61440.6
Qu      16241 E=     -393.3639304951 steps=  626 RMS= 0.87925E-03 Markov E=    -399.2529051     t=    61443.0
Qu      16242 E=     -399.2422873554 steps=  702 RMS= 0.94893E-03 Markov E=    -399.2529051     t=    61445.7
Qu      16243 E=     -399.3487355467 steps=  434 RMS= 0.94806E-03 Markov E=    -399.2422874     t=    61447.0
Qu      16244 E=     -387.4186991499 steps=  674 RMS= 0.99471E-03 Markov E=    -399.3487355     t=    61449.5
Qu      16245 E=     -392.7132613659 steps=  703 RMS= 0.86046E-03 Markov E=    -399.3487355     t=    61452.3
Qu      16246 E=     -398.3937914326 steps=  693 RMS= 0.95758E-03 Markov E=    -399.3487355     t=    61454.9
Qu      16247 E=     2102.8550025596 steps=  977 RMS= 0.74955E-03 Markov E=    -399.3487355     t=    61459.2
Qu      16248 E=     2098.1399817699 steps=  766 RMS= 0.88624E-03 Markov E=    -399.3487355     t=    61462.3
Qu      16249 E=     -396.5155351703 steps=  690 RMS= 0.74367E-03 Markov E=    -399.3487355     t=    61464.9
Qu      16250 E=     -399.3480933995 steps=  417 RMS= 0.75523E-03 Markov E=    -399.3487355     t=    61466.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      16251 E=     -396.3302491548 steps=  424 RMS= 0.99804E-03 Markov E=    -399.3480934     t=    61467.5
Qu      16252 E=     -397.5460916511 steps=  749 RMS= 0.92038E-03 Markov E=    -399.3480934     t=    61470.5
Qu      16253 E=     -395.6491924340 steps=  698 RMS= 0.73773E-03 Markov E=    -399.3480934     t=    61473.3
Qu      16254 E=     -398.3725072830 steps=  713 RMS= 0.81038E-03 Markov E=    -399.3480934     t=    61476.2
Qu      16255 E=     -398.3723477206 steps=  482 RMS= 0.99000E-03 Markov E=    -398.3725073     t=    61477.7
Qu      16256 E=     -388.6628430030 steps=  653 RMS= 0.86527E-03 Markov E=    -398.3723477     t=    61480.2
Qu      16257 E=     -387.3812944340 steps=  709 RMS= 0.79430E-03 Markov E=    -398.3723477     t=    61483.1
Qu      16258 E=     -386.9160398849 steps=  486 RMS= 0.99178E-03 Markov E=    -398.3723477     t=    61484.7
Qu      16259 E=     -391.1093818719 steps=  764 RMS= 0.85727E-03 Markov E=    -398.3723477     t=    61487.7
Qu      16260 E=     -399.3481152019 steps=  698 RMS= 0.87965E-03 Markov E=    -398.3723477     t=    61490.4
Qu      16261 E=     -395.7401667697 steps=  485 RMS= 0.90855E-03 Markov E=    -399.3481152     t=    61492.0
Qu      16262 E=     -396.5154493767 steps=  674 RMS= 0.88209E-03 Markov E=    -399.3481152     t=    61494.6
Qu      16263 E=     -396.5153941255 steps=  476 RMS= 0.87324E-03 Markov E=    -399.3481152     t=    61496.2
Qu      16264 E=     -403.1593993506 steps=  466 RMS= 0.91181E-03 Markov E=    -399.3481152     t=    61497.7
WARNING - Quench   16265  did not converge
Qu      16265 E=   915342.3439232365 steps=10000 RMS= 0.58960     Markov E=    -403.1593994     t=    61552.7
Qu      16266 E=     -397.5460435810 steps=  427 RMS= 0.99640E-03 Markov E=    -403.1593994     t=    61554.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16267  did not converge
Qu      16267 E=   417948.1386077560 steps= 5917 RMS= 0.38109E-02 Markov E=    -403.1593994     t=    61586.6
Qu      16268 E=     -398.9777588978 steps=  817 RMS= 0.90837E-03 Markov E=    -403.1593994     t=    61590.0
Qu      16269 E=     -398.5863256142 steps=  429 RMS= 0.98360E-03 Markov E=    -403.1593994     t=    61591.3
Qu      16270 E=     -399.6517910195 steps=  402 RMS= 0.98346E-03 Markov E=    -403.1593994     t=    61592.5
Qu      16271 E=     -393.9042663391 steps=  572 RMS= 0.99742E-03 Markov E=    -403.1593994     t=    61594.6
Qu      16272 E=     -403.1594078842 steps=  436 RMS= 0.98754E-03 Markov E=    -403.1593994     t=    61596.0
Qu      16273 E=     -399.9482041451 steps=  464 RMS= 0.84436E-03 Markov E=    -403.1594079     t=    61597.5
Qu      16274 E=     -384.0232153690 steps=  862 RMS= 0.95420E-03 Markov E=    -403.1594079     t=    61601.1
Qu      16275 E=     -403.1594015665 steps=  481 RMS= 0.97393E-03 Markov E=    -403.1594079     t=    61602.7
Qu      16276 E=     -392.9146118338 steps=  527 RMS= 0.82064E-03 Markov E=    -403.1594016     t=    61604.6
Qu      16277 E=     -398.9658861984 steps=  474 RMS= 0.76933E-03 Markov E=    -403.1594016     t=    61606.1
Qu      16278 E=     -403.1594042262 steps=  461 RMS= 0.80368E-03 Markov E=    -403.1594016     t=    61607.7
Qu      16279 E=     -401.9344805283 steps=  521 RMS= 0.83627E-03 Markov E=    -403.1594042     t=    61609.5
Qu      16280 E=     -344.0137100368 steps=  789 RMS= 0.98506E-03 Markov E=    -403.1594042     t=    61612.7
Qu      16281 E=     -394.6708704427 steps=  603 RMS= 0.98793E-03 Markov E=    -403.1594042     t=    61615.0
Qu      16282 E=     -401.9344330539 steps=  388 RMS= 0.95294E-03 Markov E=    -403.1594042     t=    61616.2
Qu      16283 E=     -403.1594086322 steps=  430 RMS= 0.95047E-03 Markov E=    -403.1594042     t=    61617.5
Qu      16284 E=     -397.1676934744 steps=  488 RMS= 0.85744E-03 Markov E=    -403.1594086     t=    61619.2
Qu      16285 E=     -403.1594061524 steps=  401 RMS= 0.88546E-03 Markov E=    -403.1594086     t=    61620.4
Qu      16286 E=     -403.1593851991 steps=  370 RMS= 0.95244E-03 Markov E=    -403.1594062     t=    61621.4
Qu      16287 E=     -403.1593975947 steps=  430 RMS= 0.81028E-03 Markov E=    -403.1593852     t=    61622.8
Qu      16288 E=     -400.1237786850 steps=  471 RMS= 0.96627E-03 Markov E=    -403.1593976     t=    61624.3
Qu      16289 E=     -403.1593288155 steps=  410 RMS= 0.97764E-03 Markov E=    -403.1593976     t=    61625.6
Qu      16290 E=     -386.8586352087 steps=  665 RMS= 0.86747E-03 Markov E=    -403.1593288     t=    61628.1
WARNING - Quench   16291  did not converge
Qu      16291 E= 20336406.6372450300 steps=10000 RMS=  73.204     Markov E=    -403.1593288     t=    61684.9
Qu      16292 E=     -392.9321010508 steps=  752 RMS= 0.85907E-03 Markov E=    -403.1593288     t=    61687.9
Qu      16293 E=     -392.8853326282 steps=  616 RMS= 0.87928E-03 Markov E=    -403.1593288     t=    61690.2
Qu      16294 E=     -403.1593879562 steps=  398 RMS= 0.98755E-03 Markov E=    -403.1593288     t=    61691.4
Qu      16295 E=   159555.4844473920 steps= 5094 RMS= 0.95413E-03 Markov E=    -403.1593880     t=    61719.5
Qu      16296 E=     -398.9651087809 steps=  741 RMS= 0.69936E-03 Markov E=    -403.1593880     t=    61722.6
Qu      16297 E=     -403.1594123154 steps=  425 RMS= 0.80913E-03 Markov E=    -403.1593880     t=    61723.9
Qu      16298 E=     -397.5556140366 steps=  644 RMS= 0.91876E-03 Markov E=    -403.1594123     t=    61726.4
Qu      16299 E=     -403.1593983375 steps=  438 RMS= 0.99920E-03 Markov E=    -403.1594123     t=    61727.8
Qu      16300 E=     2095.3892054546 steps=  561 RMS= 0.94049E-03 Markov E=    -403.1593983     t=    61729.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      16301 E=     -396.9413515029 steps=  393 RMS= 0.97189E-03 Markov E=    -403.1593983     t=    61731.1
Qu      16302 E=     -396.9324899785 steps=  493 RMS= 0.99459E-03 Markov E=    -403.1593983     t=    61732.7
Qu      16303 E=     -403.1594088949 steps=  386 RMS= 0.97496E-03 Markov E=    -403.1593983     t=    61733.9
Qu      16304 E=     -390.8797966387 steps=  631 RMS= 0.93946E-03 Markov E=    -403.1594089     t=    61736.3
Qu      16305 E=     3275.0671124079 steps=  834 RMS= 0.72072E-03 Markov E=    -403.1594089     t=    61739.9
Qu      16306 E=     -400.1731820894 steps=  609 RMS= 0.84116E-03 Markov E=    -403.1594089     t=    61742.1
Qu      16307 E=     -382.2667240451 steps=  636 RMS= 0.74256E-03 Markov E=    -403.1594089     t=    61744.6
Qu      16308 E=     -397.7699984484 steps=  544 RMS= 0.97199E-03 Markov E=    -403.1594089     t=    61746.5
Qu      16309 E=     -400.1731698068 steps=  504 RMS= 0.98100E-03 Markov E=    -403.1594089     t=    61748.2
Qu      16310 E=     -387.3950220926 steps=  516 RMS= 0.87726E-03 Markov E=    -403.1594089     t=    61750.0
Qu      16311 E=     -393.7399203189 steps=  615 RMS= 0.92784E-03 Markov E=    -403.1594089     t=    61752.3
Qu      16312 E=   148713.5477622296 steps= 4031 RMS= 0.97681E-03 Markov E=    -403.1594089     t=    61773.7
Qu      16313 E=     -400.2162333812 steps=  402 RMS= 0.99562E-03 Markov E=    -403.1594089     t=    61775.0
Qu      16314 E=     -385.6920247330 steps=  367 RMS= 0.91599E-03 Markov E=    -403.1594089     t=    61776.0
Qu      16315 E=     -403.1594031305 steps=  448 RMS= 0.81611E-03 Markov E=    -403.1594089     t=    61777.5
Qu      16316 E=     -400.1370147324 steps=  482 RMS= 0.96567E-03 Markov E=    -403.1594031     t=    61779.1
Qu      16317 E=     -377.9958991848 steps=  789 RMS= 0.94263E-03 Markov E=    -403.1594031     t=    61782.4
Qu      16318 E=     -398.9651060389 steps=  400 RMS= 0.81940E-03 Markov E=    -403.1594031     t=    61783.7
Qu      16319 E=     -403.1593947929 steps=  393 RMS= 0.80791E-03 Markov E=    -403.1594031     t=    61784.9
Qu      16320 E=     -403.1593759824 steps=  408 RMS= 0.97558E-03 Markov E=    -403.1593948     t=    61786.1
Qu      16321 E=     -399.2528958808 steps=  586 RMS= 0.98836E-03 Markov E=    -403.1593760     t=    61788.3
Qu      16322 E=     -398.9650882505 steps=  674 RMS= 0.87570E-03 Markov E=    -403.1593760     t=    61791.0
Qu      16323 E=     -393.3386432748 steps=  375 RMS= 0.79250E-03 Markov E=    -398.9650883     t=    61792.1
Qu      16324 E=     -398.9651033966 steps=  470 RMS= 0.81131E-03 Markov E=    -398.9650883     t=    61793.7
Qu      16325 E=     -397.5460524689 steps=  485 RMS= 0.92111E-03 Markov E=    -398.9651034     t=    61795.4
Qu      16326 E=     -390.3387702416 steps=  528 RMS= 0.72863E-03 Markov E=    -398.9651034     t=    61797.2
Qu      16327 E=     -387.0543008726 steps=  603 RMS= 0.81876E-03 Markov E=    -398.9651034     t=    61799.5
Qu      16328 E=     -399.6518546962 steps=  325 RMS= 0.92585E-03 Markov E=    -398.9651034     t=    61800.4
Qu      16329 E=     -399.5720841418 steps=  477 RMS= 0.85738E-03 Markov E=    -399.6518547     t=    61801.9
Qu      16330 E=     3314.0489380621 steps=  821 RMS= 0.89450E-03 Markov E=    -399.5720841     t=    61805.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16331  did not converge
Qu      16331 E=   552097.6059722044 steps= 6767 RMS= 0.50499E-02 Markov E=    -399.5720841     t=    61844.0
Qu      16332 E=     -392.2903797367 steps=  467 RMS= 0.85384E-03 Markov E=    -399.5720841     t=    61845.5
Qu      16333 E=     -400.1731864513 steps=  448 RMS= 0.97071E-03 Markov E=    -399.5720841     t=    61846.9
Qu      16334 E=     -396.6393723063 steps=  421 RMS= 0.87444E-03 Markov E=    -400.1731865     t=    61848.3
Qu      16335 E=     3278.6866171316 steps=  879 RMS= 0.69707E-03 Markov E=    -400.1731865     t=    61852.1
Qu      16336 E=     -400.1730954815 steps=  416 RMS= 0.99769E-03 Markov E=    -400.1731865     t=    61853.4
Qu      16337 E=     -399.3269347557 steps=  699 RMS= 0.92469E-03 Markov E=    -400.1730955     t=    61856.2
Qu      16338 E=     -400.1731883708 steps=  558 RMS= 0.97931E-03 Markov E=    -399.3269348     t=    61858.3
Qu      16339 E=     -396.1628201411 steps=  507 RMS= 0.77250E-03 Markov E=    -400.1731884     t=    61860.1
Qu      16340 E=     -396.9324943865 steps=  490 RMS= 0.98369E-03 Markov E=    -400.1731884     t=    61861.8
WARNING - Quench   16341  did not converge
Qu      16341 E=   996050.8318820113 steps=10000 RMS=  3.6900     Markov E=    -400.1731884     t=    61917.7
Qu      16342 E=     -397.5208751648 steps=  594 RMS= 0.75136E-03 Markov E=    -400.1731884     t=    61919.9
Qu      16343 E=     -394.9682610760 steps=  433 RMS= 0.91070E-03 Markov E=    -400.1731884     t=    61921.2
Qu      16344 E=     -391.1181998214 steps=  450 RMS= 0.89274E-03 Markov E=    -400.1731884     t=    61922.7
Qu      16345 E=     -400.1731987945 steps=  676 RMS= 0.94207E-03 Markov E=    -400.1731884     t=    61925.4
Qu      16346 E=     -390.6551421163 steps=  526 RMS= 0.97897E-03 Markov E=    -400.1731988     t=    61927.2
Qu      16347 E=     -377.8485545296 steps=  828 RMS= 0.72030E-03 Markov E=    -400.1731988     t=    61930.7
Qu      16348 E=     -400.1731552182 steps=  397 RMS= 0.83378E-03 Markov E=    -400.1731988     t=    61931.9
Qu      16349 E=     -394.7831311389 steps=  460 RMS= 0.74753E-03 Markov E=    -400.1731552     t=    61933.4
Qu      16350 E=     -398.3044169048 steps=  491 RMS= 0.94647E-03 Markov E=    -400.1731552     t=    61935.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      16351 E=     -380.6228352777 steps=  613 RMS= 0.99375E-03 Markov E=    -400.1731552     t=    61937.4
Qu      16352 E=     -400.1730888403 steps=  355 RMS= 0.98557E-03 Markov E=    -400.1731552     t=    61938.4
Qu      16353 E=     -400.1731729741 steps=  409 RMS= 0.94854E-03 Markov E=    -400.1730888     t=    61939.6
Qu      16354 E=     -400.1730771946 steps=  498 RMS= 0.99575E-03 Markov E=    -400.1731730     t=    61941.3
Qu      16355 E=     3274.3707222250 steps=  847 RMS= 0.87963E-03 Markov E=    -400.1730772     t=    61944.9
Qu      16356 E=     -398.7330506270 steps=  424 RMS= 0.99003E-03 Markov E=    -400.1730772     t=    61946.2
Qu      16357 E=     -396.5758026192 steps=  501 RMS= 0.82391E-03 Markov E=    -398.7330506     t=    61947.9
Qu      16358 E=     2094.5205893675 steps=  670 RMS= 0.84665E-03 Markov E=    -398.7330506     t=    61950.6
Qu      16359 E=     -389.7571498527 steps=  580 RMS= 0.85324E-03 Markov E=    -398.7330506     t=    61952.8
Qu      16360 E=     -398.7330607577 steps=  569 RMS= 0.92310E-03 Markov E=    -398.7330506     t=    61955.0
Qu      16361 E=     -398.7331109633 steps=  471 RMS= 0.92290E-03 Markov E=    -398.7330608     t=    61956.5
Qu      16362 E=     -397.5460725368 steps=  745 RMS= 0.98958E-03 Markov E=    -398.7331110     t=    61959.7
Qu      16363 E=     -398.1286173543 steps=  509 RMS= 0.84630E-03 Markov E=    -398.7331110     t=    61961.4
Qu      16364 E=     -398.1285775732 steps=  426 RMS= 0.95566E-03 Markov E=    -398.1286174     t=    61962.8
Qu      16365 E=   151337.9867345108 steps= 2764 RMS= 0.85127E-03 Markov E=    -398.1285776     t=    61977.9
Qu      16366 E=     -395.4026368148 steps=  500 RMS= 0.89182E-03 Markov E=    -398.1285776     t=    61979.6
Qu      16367 E=     -398.1285652247 steps=  404 RMS= 0.98435E-03 Markov E=    -398.1285776     t=    61980.8
Qu      16368 E=     -394.2080075442 steps=  687 RMS= 0.69894E-03 Markov E=    -398.1285652     t=    61983.5
Qu      16369 E=     -397.2087922221 steps=  639 RMS= 0.98249E-03 Markov E=    -398.1285652     t=    61986.0
Qu      16370 E=     -398.3805910723 steps=  451 RMS= 0.86360E-03 Markov E=    -397.2087922     t=    61987.4
Qu      16371 E=     -393.3993428131 steps=  640 RMS= 0.79454E-03 Markov E=    -398.3805911     t=    61990.0
Qu      16372 E=     -395.7429929227 steps=  500 RMS= 0.67179E-03 Markov E=    -398.3805911     t=    61991.6
Qu      16373 E=     -395.7401733138 steps=  598 RMS= 0.82147E-03 Markov E=    -395.7429929     t=    61993.8
Qu      16374 E=     -396.2789166873 steps=  414 RMS= 0.85590E-03 Markov E=    -395.7401733     t=    61995.1
Qu      16375 E=     -391.6690748058 steps=  627 RMS= 0.97903E-03 Markov E=    -396.2789167     t=    61997.5
Qu      16376 E=     -396.9293621795 steps=  635 RMS= 0.97585E-03 Markov E=    -396.2789167     t=    61999.9
Qu      16377 E=     -398.3802978693 steps=  713 RMS= 0.93368E-03 Markov E=    -396.9293622     t=    62002.8
Qu      16378 E=     -376.2469203604 steps=  689 RMS= 0.88089E-03 Markov E=    -398.3802979     t=    62005.3
Qu      16379 E=     -398.2658191062 steps=  710 RMS= 0.85960E-03 Markov E=    -398.3802979     t=    62008.1
Qu      16380 E=     -394.4983579740 steps=  575 RMS= 0.92301E-03 Markov E=    -398.2658191     t=    62010.3
Qu      16381 E=     -398.2041464271 steps=  448 RMS= 0.97321E-03 Markov E=    -398.2658191     t=    62011.7
Qu      16382 E=     -394.7355815439 steps=  480 RMS= 0.96861E-03 Markov E=    -398.2041464     t=    62013.3
Qu      16383 E=     -398.0852889767 steps=  513 RMS= 0.96887E-03 Markov E=    -398.2041464     t=    62015.1
Qu      16384 E=     -398.0851535065 steps=  311 RMS= 0.93116E-03 Markov E=    -398.0852890     t=    62016.0
Qu      16385 E=     -399.3543884214 steps=  602 RMS= 0.86351E-03 Markov E=    -398.0851535     t=    62018.2
Qu      16386 E=     -399.3481188410 steps=  462 RMS= 0.97187E-03 Markov E=    -399.3543884     t=    62019.7
Qu      16387 E=     -396.5154586448 steps=  439 RMS= 0.99237E-03 Markov E=    -399.3481188     t=    62021.1
Qu      16388 E=     -396.5154557630 steps=  488 RMS= 0.95665E-03 Markov E=    -396.5154586     t=    62022.7
Qu      16389 E=     -396.5154463262 steps=  519 RMS= 0.95725E-03 Markov E=    -396.5154558     t=    62024.5
Qu      16390 E=     -398.1785074439 steps=  518 RMS= 0.83874E-03 Markov E=    -396.5154463     t=    62026.3
Qu      16391 E=     -392.8832025294 steps=  395 RMS= 0.97289E-03 Markov E=    -398.1785074     t=    62027.5
Qu      16392 E=     2096.8628918711 steps=  877 RMS= 0.70430E-03 Markov E=    -392.8832025     t=    62031.5
Qu      16393 E=     -391.3331794719 steps=  454 RMS= 0.81030E-03 Markov E=    -392.8832025     t=    62033.0
Qu      16394 E=     -392.8832066852 steps=  401 RMS= 0.83198E-03 Markov E=    -392.8832025     t=    62034.2
Qu      16395 E=     -383.6554159845 steps=  563 RMS= 0.99055E-03 Markov E=    -392.8832067     t=    62036.3
Qu      16396 E=     -392.0099761777 steps=  648 RMS= 0.99460E-03 Markov E=    -392.8832067     t=    62038.8
Qu      16397 E=     -370.9168090954 steps=  414 RMS= 0.99839E-03 Markov E=    -392.0099762     t=    62040.1
Qu      16398 E=     -387.2024784751 steps=  409 RMS= 0.73024E-03 Markov E=    -392.0099762     t=    62041.4
WARNING - Quench   16399  did not converge
Qu      16399 E=   996063.3374005891 steps=10000 RMS=  1.3240     Markov E=    -392.0099762     t=    62097.2
Qu      16400 E=     -392.0890265927 steps=  346 RMS= 0.81769E-03 Markov E=    -392.0099762     t=    62098.1
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      16401 E=     2095.9766635673 steps=  515 RMS= 0.94550E-03 Markov E=    -392.0890266     t=    62100.0
Qu      16402 E=     -381.8126826752 steps=  478 RMS= 0.95213E-03 Markov E=    -392.0890266     t=    62101.6
Qu      16403 E=     2093.6634622446 steps=  859 RMS= 0.72736E-03 Markov E=    -392.0890266     t=    62105.4
Qu      16404 E=     -387.0507167721 steps=  501 RMS= 0.94151E-03 Markov E=    -392.0890266     t=    62107.2
Qu      16405 E=     -392.0890246982 steps=  589 RMS= 0.78096E-03 Markov E=    -392.0890266     t=    62109.4
Qu      16406 E=     -392.0889981223 steps=  612 RMS= 0.98898E-03 Markov E=    -392.0890247     t=    62111.8
Qu      16407 E=     -392.0889880986 steps=  396 RMS= 0.86354E-03 Markov E=    -392.0889981     t=    62113.0
Qu      16408 E=     -395.1344499334 steps=  477 RMS= 0.88051E-03 Markov E=    -392.0889881     t=    62114.6
Qu      16409 E=     -395.1344308377 steps=  415 RMS= 0.92412E-03 Markov E=    -395.1344499     t=    62115.9
Qu      16410 E=     -389.6235286387 steps=  648 RMS= 0.98281E-03 Markov E=    -395.1344308     t=    62118.5
Qu      16411 E=     -377.6394738223 steps=  830 RMS= 0.93140E-03 Markov E=    -395.1344308     t=    62122.0
Qu      16412 E=     -392.0223470555 steps=  489 RMS= 0.83301E-03 Markov E=    -395.1344308     t=    62123.7
Qu      16413 E=     -395.1344359641 steps=  388 RMS= 0.94803E-03 Markov E=    -395.1344308     t=    62124.8
Qu      16414 E=     -371.3822255846 steps=  553 RMS= 0.87324E-03 Markov E=    -395.1344360     t=    62126.9
Qu      16415 E=     -394.2631522285 steps=  406 RMS= 0.95798E-03 Markov E=    -395.1344360     t=    62128.1
WARNING - Quench   16416  did not converge
Qu      16416 E=  1159300.0811307400 steps=10000 RMS= 0.65912E-01 Markov E=    -395.1344360     t=    62182.5
Qu      16417 E=     -392.3761141582 steps=  436 RMS= 0.93093E-03 Markov E=    -395.1344360     t=    62183.9
Qu      16418 E=     -392.3760378310 steps=  338 RMS= 0.86616E-03 Markov E=    -392.3761142     t=    62184.8
Qu      16419 E=     -386.4881700864 steps=  638 RMS= 0.88402E-03 Markov E=    -392.3760378     t=    62187.2
Qu      16420 E=     -377.8634223968 steps=  589 RMS= 0.88256E-03 Markov E=    -392.3760378     t=    62189.3
Qu      16421 E=   148720.9759522095 steps= 4394 RMS= 0.77224E-03 Markov E=    -392.3760378     t=    62212.0
Qu      16422 E=     -391.7906981689 steps=  465 RMS= 0.95374E-03 Markov E=    -392.3760378     t=    62213.5
Qu      16423 E=     -389.4646496054 steps=  748 RMS= 0.93651E-03 Markov E=    -391.7906982     t=    62216.5
Qu      16424 E=     -392.3761065764 steps=  506 RMS= 0.99958E-03 Markov E=    -391.7906982     t=    62218.3
Qu      16425 E=     -380.1352657842 steps=  577 RMS= 0.81905E-03 Markov E=    -392.3761066     t=    62220.3
Qu      16426 E=     -392.3761046426 steps=  520 RMS= 0.75988E-03 Markov E=    -392.3761066     t=    62222.1
Qu      16427 E=     -383.5586749663 steps=  423 RMS= 0.94135E-03 Markov E=    -392.3761046     t=    62223.4
Qu      16428 E=     -383.5584968887 steps=  538 RMS= 0.88409E-03 Markov E=    -392.3761046     t=    62225.3
Qu      16429 E=     -378.1714764609 steps=  761 RMS= 0.95466E-03 Markov E=    -392.3761046     t=    62228.3
Qu      16430 E=   148696.6056054904 steps= 4618 RMS= 0.90050E-03 Markov E=    -392.3761046     t=    62252.9
Qu      16431 E=     -392.3761164871 steps=  421 RMS= 0.96111E-03 Markov E=    -392.3761046     t=    62254.2
Qu      16432 E=     -391.7366799153 steps=  588 RMS= 0.95547E-03 Markov E=    -392.3761165     t=    62256.3
Qu      16433 E=     -391.7366876062 steps=  389 RMS= 0.78510E-03 Markov E=    -391.7366799     t=    62257.5
Qu      16434 E=     -383.2760907110 steps=  548 RMS= 0.81135E-03 Markov E=    -391.7366876     t=    62259.4
Qu      16435 E=     -381.7638804250 steps=  469 RMS= 0.95019E-03 Markov E=    -391.7366876     t=    62260.9
Qu      16436 E=     -388.3816183503 steps=  823 RMS= 0.82662E-03 Markov E=    -391.7366876     t=    62264.4
Qu      16437 E=     -386.2457509819 steps=  459 RMS= 0.90598E-03 Markov E=    -391.7366876     t=    62265.8
Qu      16438 E=     -385.7268461304 steps=  443 RMS= 0.91714E-03 Markov E=    -391.7366876     t=    62267.2
Qu      16439 E=     -391.7366549854 steps=  460 RMS= 0.96790E-03 Markov E=    -391.7366876     t=    62268.7
Qu      16440 E=     -391.7366893053 steps=  404 RMS= 0.93130E-03 Markov E=    -391.7366550     t=    62269.9
Qu      16441 E=     -391.7366286496 steps=  296 RMS= 0.95743E-03 Markov E=    -391.7366893     t=    62270.7
Qu      16442 E=     -381.8279918007 steps=  786 RMS= 0.97653E-03 Markov E=    -391.7366286     t=    62273.9
Qu      16443 E=     -391.7366735495 steps=  345 RMS= 0.86602E-03 Markov E=    -391.7366286     t=    62274.9
Qu      16444 E=     -380.9031532229 steps=  844 RMS= 0.78255E-03 Markov E=    -391.7366735     t=    62278.4
Qu      16445 E=     -386.6763449658 steps=  443 RMS= 0.64891E-03 Markov E=    -391.7366735     t=    62279.8
Qu      16446 E=     -381.8335718070 steps=  632 RMS= 0.99038E-03 Markov E=    -391.7366735     t=    62282.2
Qu      16447 E=     -391.7366602711 steps=  402 RMS= 0.89538E-03 Markov E=    -391.7366735     t=    62283.5
Qu      16448 E=     -389.7543176175 steps=  396 RMS= 0.98574E-03 Markov E=    -391.7366603     t=    62284.7
Qu      16449 E=     -392.4561218210 steps=  519 RMS= 0.97075E-03 Markov E=    -391.7366603     t=    62286.5
Qu      16450 E=     -388.1732633414 steps=  640 RMS= 0.89392E-03 Markov E=    -392.4561218     t=    62288.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      16451 E=     -386.3952309464 steps=  588 RMS= 0.96545E-03 Markov E=    -388.1732633     t=    62291.0
Qu      16452 E=     -378.3734894096 steps=  572 RMS= 0.96901E-03 Markov E=    -386.3952309     t=    62293.1
Qu      16453 E=     -380.1366401397 steps=  555 RMS= 0.97328E-03 Markov E=    -386.3952309     t=    62295.1
Qu      16454 E=     -379.2565699103 steps=  763 RMS= 0.94227E-03 Markov E=    -386.3952309     t=    62298.2
Qu      16455 E=     -383.8730212758 steps=  932 RMS= 0.77673E-03 Markov E=    -386.3952309     t=    62302.2
Qu      16456 E=   146575.4305998320 steps= 4896 RMS= 0.81567E-03 Markov E=    -386.3952309     t=    62328.2
Qu      16457 E=     -392.4204758521 steps=  492 RMS= 0.82969E-03 Markov E=    -386.3952309     t=    62329.9
Qu      16458 E=     -382.7628610088 steps=  702 RMS= 0.99164E-03 Markov E=    -392.4204759     t=    62332.6
Qu      16459 E=     -391.7366778572 steps=  370 RMS= 0.97480E-03 Markov E=    -392.4204759     t=    62333.7
Qu      16460 E=     -392.4204683565 steps=  467 RMS= 0.99860E-03 Markov E=    -392.4204759     t=    62335.2
Qu      16461 E=     -391.5719831368 steps=  634 RMS= 0.93924E-03 Markov E=    -392.4204684     t=    62337.6
Qu      16462 E=     -386.1477032704 steps=  849 RMS= 0.85844E-03 Markov E=    -392.4204684     t=    62341.1
Qu      16463 E=     -385.2258305667 steps=  644 RMS= 0.51310E-03 Markov E=    -392.4204684     t=    62343.6
Qu      16464 E=     -392.4204561655 steps=  353 RMS= 0.90658E-03 Markov E=    -392.4204684     t=    62344.6
Qu      16465 E=     -386.0504752570 steps=  548 RMS= 0.97161E-03 Markov E=    -392.4204562     t=    62346.5
Qu      16466 E=     -384.1191264045 steps=  496 RMS= 0.93639E-03 Markov E=    -392.4204562     t=    62348.2
Qu      16467 E=     -388.9701418103 steps=  791 RMS= 0.93981E-03 Markov E=    -392.4204562     t=    62351.5
Qu      16468 E=     -392.0239954988 steps=  438 RMS= 0.69957E-03 Markov E=    -392.4204562     t=    62352.9
Qu      16469 E=     -392.0239489020 steps=  577 RMS= 0.87265E-03 Markov E=    -392.0239955     t=    62355.1
Qu      16470 E=     -391.7366859984 steps=  505 RMS= 0.85656E-03 Markov E=    -392.0239489     t=    62356.8
Qu      16471 E=     -387.9405993713 steps=  870 RMS= 0.61171E-03 Markov E=    -392.0239489     t=    62360.5
Qu      16472 E=     -392.0239686036 steps=  419 RMS= 0.93003E-03 Markov E=    -392.0239489     t=    62361.8
Qu      16473 E=     -382.6788596575 steps=  592 RMS= 0.92090E-03 Markov E=    -392.0239686     t=    62364.0
Qu      16474 E=     -392.4561178591 steps=  468 RMS= 0.94397E-03 Markov E=    -392.0239686     t=    62365.6
Qu      16475 E=     2996.7801532919 steps=  748 RMS= 0.65767E-03 Markov E=    -392.4561179     t=    62368.6
Qu      16476 E=     -387.7863053525 steps=  617 RMS= 0.89019E-03 Markov E=    -392.4561179     t=    62371.0
Qu      16477 E=     -384.5624459538 steps=  567 RMS= 0.90636E-03 Markov E=    -392.4561179     t=    62373.0
Qu      16478 E=     -390.6784325826 steps=  511 RMS= 0.94637E-03 Markov E=    -392.4561179     t=    62374.8
Qu      16479 E=     -392.4561188134 steps=  384 RMS= 0.88352E-03 Markov E=    -392.4561179     t=    62375.9
Qu      16480 E=     -389.0359210664 steps=  652 RMS= 0.96688E-03 Markov E=    -392.4561188     t=    62378.4
Qu      16481 E=     -389.0359417748 steps=  395 RMS= 0.91922E-03 Markov E=    -389.0359211     t=    62379.6
Qu      16482 E=     -390.1742652058 steps=  350 RMS= 0.81088E-03 Markov E=    -389.0359418     t=    62380.6
Qu      16483 E=     -389.4331335894 steps=  592 RMS= 0.88644E-03 Markov E=    -390.1742652     t=    62382.8
Qu      16484 E=     -390.1742617155 steps=  398 RMS= 0.77556E-03 Markov E=    -390.1742652     t=    62384.0
Qu      16485 E=     -390.1743167009 steps=  690 RMS= 0.97849E-03 Markov E=    -390.1742617     t=    62386.7
Qu      16486 E=     -382.5987600767 steps=  468 RMS= 0.94040E-03 Markov E=    -390.1743167     t=    62388.3
Qu      16487 E=     -374.1090632183 steps=  667 RMS= 0.82470E-03 Markov E=    -390.1743167     t=    62390.8
Qu      16488 E=     -382.9521208558 steps=  813 RMS= 0.84258E-03 Markov E=    -390.1743167     t=    62394.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16489  did not converge
Qu      16489 E=   988324.9748391241 steps= 9570 RMS= 0.23688E-01 Markov E=    -390.1743167     t=    62446.8
WARNING - Quench   16490  did not converge
Qu      16490 E=  1623124.6209966950 steps=10000 RMS= 0.69898     Markov E=    -390.1743167     t=    62501.9
Qu      16491 E=     -388.4505308892 steps=  462 RMS= 0.87166E-03 Markov E=    -390.1743167     t=    62503.4
Qu      16492 E=     -389.1297450161 steps=  627 RMS= 0.91355E-03 Markov E=    -390.1743167     t=    62505.7
Qu      16493 E=     -387.9631636706 steps=  358 RMS= 0.96675E-03 Markov E=    -389.1297450     t=    62506.7
Qu      16494 E=     -384.1095811985 steps=  419 RMS= 0.97133E-03 Markov E=    -389.1297450     t=    62508.0
Qu      16495 E=     -385.0426472680 steps=  409 RMS= 0.87158E-03 Markov E=    -389.1297450     t=    62509.2
Qu      16496 E=     -389.2581339004 steps=  412 RMS= 0.93904E-03 Markov E=    -389.1297450     t=    62510.4
Qu      16497 E=     -389.4524006503 steps=  527 RMS= 0.95089E-03 Markov E=    -389.2581339     t=    62512.3
Qu      16498 E=     -383.7231233727 steps=  486 RMS= 0.74176E-03 Markov E=    -389.4524007     t=    62513.8
Qu      16499 E=     -389.1234546033 steps=  689 RMS= 0.87671E-03 Markov E=    -389.4524007     t=    62516.5
Qu      16500 E=     -389.1224738676 steps=  618 RMS= 0.97504E-03 Markov E=    -389.4524007     t=    62518.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      16501 E=     -391.2668014149 steps=  533 RMS= 0.99159E-03 Markov E=    -389.4524007     t=    62520.8
Qu      16502 E=     -388.2995998039 steps=  707 RMS= 0.90326E-03 Markov E=    -391.2668014     t=    62523.7
Qu      16503 E=     -391.2668046099 steps=  518 RMS= 0.95544E-03 Markov E=    -391.2668014     t=    62525.5
Qu      16504 E=     -389.4473283148 steps=  584 RMS= 0.89746E-03 Markov E=    -391.2668046     t=    62527.6
Qu      16505 E=     -384.5000036779 steps=  673 RMS= 0.84369E-03 Markov E=    -389.4473283     t=    62530.3
Qu      16506 E=     -391.1801523096 steps=  924 RMS= 0.78844E-03 Markov E=    -389.4473283     t=    62534.3
Qu      16507 E=     -377.9235598855 steps=  633 RMS= 0.82684E-03 Markov E=    -391.1801523     t=    62536.7
Qu      16508 E=     -369.1584150880 steps=  728 RMS= 0.97912E-03 Markov E=    -391.1801523     t=    62539.7
Qu      16509 E=     -386.0766493849 steps=  524 RMS= 0.98366E-03 Markov E=    -391.1801523     t=    62541.5
Qu      16510 E=     -391.1801429525 steps=  558 RMS= 0.93131E-03 Markov E=    -391.1801523     t=    62543.5
Qu      16511 E=     -386.5614077176 steps=  831 RMS= 0.88642E-03 Markov E=    -391.1801430     t=    62546.9
Qu      16512 E=     -392.8994541584 steps=  631 RMS= 0.87064E-03 Markov E=    -391.1801430     t=    62549.3
Qu      16513 E=     -387.8823509167 steps=  676 RMS= 0.75313E-03 Markov E=    -392.8994542     t=    62551.9
Qu      16514 E=     -390.6734762940 steps=  620 RMS= 0.87268E-03 Markov E=    -392.8994542     t=    62554.2
Qu      16515 E=     -383.5575825859 steps=  775 RMS= 0.87979E-03 Markov E=    -390.6734763     t=    62557.4
Qu      16516 E=     -391.1246152054 steps=  412 RMS= 0.86038E-03 Markov E=    -390.6734763     t=    62558.6
Qu      16517 E=     -384.7453200385 steps=  451 RMS= 0.99223E-03 Markov E=    -391.1246152     t=    62560.1
Qu      16518 E=     -380.5152354589 steps= 1008 RMS= 0.73280E-03 Markov E=    -391.1246152     t=    62564.4
Qu      16519 E=     -384.8041127923 steps=  462 RMS= 0.70941E-03 Markov E=    -391.1246152     t=    62565.9
Qu      16520 E=     -391.1245859875 steps=  681 RMS= 0.82849E-03 Markov E=    -391.1246152     t=    62568.6
Qu      16521 E=     -380.5619451563 steps=  460 RMS= 0.99805E-03 Markov E=    -391.1245860     t=    62570.1
Qu      16522 E=     -389.7416651555 steps=  736 RMS= 0.75692E-03 Markov E=    -391.1245860     t=    62573.0
Qu      16523 E=     -390.8142224189 steps=  398 RMS= 0.85575E-03 Markov E=    -391.1245860     t=    62574.2
Qu      16524 E=     -387.1214954919 steps=  646 RMS= 0.99006E-03 Markov E=    -390.8142224     t=    62577.0
Qu      16525 E=     -388.0495160606 steps=  471 RMS= 0.87032E-03 Markov E=    -390.8142224     t=    62578.5
Qu      16526 E=     -385.0866807373 steps=  861 RMS= 0.70087E-03 Markov E=    -390.8142224     t=    62582.1
Qu      16527 E=     -387.7293409200 steps= 1036 RMS= 0.94210E-03 Markov E=    -390.8142224     t=    62586.7
WARNING - Quench   16528  did not converge
Qu      16528 E=   402417.8279939779 steps=10000 RMS= 0.51441     Markov E=    -390.8142224     t=    62641.3
Qu      16529 E=     -389.6747767425 steps=  494 RMS= 0.75644E-03 Markov E=    -390.8142224     t=    62643.0
Qu      16530 E=     -391.1373855060 steps=  741 RMS= 0.93798E-03 Markov E=    -390.8142224     t=    62646.0
Qu      16531 E=     -384.7821463559 steps=  522 RMS= 0.99053E-03 Markov E=    -391.1373855     t=    62647.8
Qu      16532 E=     -375.4463619129 steps=  793 RMS= 0.88422E-03 Markov E=    -391.1373855     t=    62650.9
Qu      16533 E=     -390.8142381098 steps=  499 RMS= 0.92611E-03 Markov E=    -391.1373855     t=    62652.5
Qu      16534 E=     -381.3012586903 steps=  465 RMS= 0.85482E-03 Markov E=    -390.8142381     t=    62654.0
Qu      16535 E=     -390.9386786352 steps= 1044 RMS= 0.82809E-03 Markov E=    -390.8142381     t=    62658.6
Qu      16536 E=     -388.5597028605 steps=  401 RMS= 0.81552E-03 Markov E=    -390.9386786     t=    62659.8
Qu      16537 E=     -387.6740694845 steps=  837 RMS= 0.45543E-03 Markov E=    -388.5597029     t=    62663.3
Qu      16538 E=     -393.8980515471 steps=  822 RMS= 0.99534E-03 Markov E=    -387.6740695     t=    62666.7
Qu      16539 E=     -387.3312658031 steps=  830 RMS= 0.77837E-03 Markov E=    -393.8980515     t=    62670.0
Qu      16540 E=     -392.3682728377 steps=  826 RMS= 0.75598E-03 Markov E=    -393.8980515     t=    62673.5
Qu      16541 E=     -394.4570768333 steps=  596 RMS= 0.94069E-03 Markov E=    -392.3682728     t=    62675.7
Qu      16542 E=     -388.2282119612 steps=  978 RMS= 0.83226E-03 Markov E=    -394.4570768     t=    62679.9
Qu      16543 E=     -394.4654283768 steps=  643 RMS= 0.79515E-03 Markov E=    -394.4570768     t=    62682.4
Qu      16544 E=     -394.4654085500 steps=  435 RMS= 0.87998E-03 Markov E=    -394.4654284     t=    62683.7
Qu      16545 E=     -394.2777951573 steps=  424 RMS= 0.99489E-03 Markov E=    -394.4654085     t=    62685.0
Qu      16546 E=     -394.4672372228 steps=  680 RMS= 0.62499E-03 Markov E=    -394.4654085     t=    62687.7
Qu      16547 E=     -388.3768202061 steps=  832 RMS= 0.91790E-03 Markov E=    -394.4672372     t=    62691.1
Qu      16548 E=     -394.4654750887 steps=  427 RMS= 0.63137E-03 Markov E=    -394.4672372     t=    62692.4
Qu      16549 E=     -387.7309880795 steps=  813 RMS= 0.89205E-03 Markov E=    -394.4654751     t=    62695.7
Qu      16550 E=     -388.2281729393 steps=  482 RMS= 0.93615E-03 Markov E=    -394.4654751     t=    62697.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      16551 E=     -381.2759129796 steps=  519 RMS= 0.99641E-03 Markov E=    -394.4654751     t=    62698.9
Qu      16552 E=     -387.7357821474 steps=  750 RMS= 0.92187E-03 Markov E=    -394.4654751     t=    62701.9
Qu      16553 E=     -394.5532795385 steps=  674 RMS= 0.89714E-03 Markov E=    -394.4654751     t=    62704.5
Qu      16554 E=     -383.6607495010 steps= 1057 RMS= 0.79088E-03 Markov E=    -394.5532795     t=    62708.9
Qu      16555 E=     -388.3823944331 steps=  798 RMS= 0.68311E-03 Markov E=    -394.5532795     t=    62712.2
Qu      16556 E=     -383.6599389808 steps=  792 RMS= 0.93107E-03 Markov E=    -394.5532795     t=    62715.3
Qu      16557 E=     -377.0533878746 steps=  897 RMS= 0.87034E-03 Markov E=    -394.5532795     t=    62719.2
Qu      16558 E=     -393.0740041284 steps=  587 RMS= 0.82926E-03 Markov E=    -394.5532795     t=    62721.4
Qu      16559 E=     -392.9602267047 steps=  692 RMS= 0.97183E-03 Markov E=    -393.0740041     t=    62724.0
Qu      16560 E=     -392.9036155419 steps=  622 RMS= 0.75514E-03 Markov E=    -392.9602267     t=    62726.3
Qu      16561 E=     -392.9035915809 steps=  495 RMS= 0.70740E-03 Markov E=    -392.9036155     t=    62728.0
Qu      16562 E=     -388.6528162647 steps=  406 RMS= 0.96979E-03 Markov E=    -392.9035916     t=    62729.2
Qu      16563 E=     -391.4371052781 steps=  654 RMS= 0.91302E-03 Markov E=    -392.9035916     t=    62731.7
Qu      16564 E=     -391.4127537684 steps=  497 RMS= 0.86927E-03 Markov E=    -391.4371053     t=    62733.3
Qu      16565 E=     -383.9924322873 steps=  541 RMS= 0.96573E-03 Markov E=    -391.4127538     t=    62735.2
Qu      16566 E=     -391.4128087774 steps=  436 RMS= 0.89589E-03 Markov E=    -391.4127538     t=    62736.5
Qu      16567 E=     -391.4127240271 steps=  350 RMS= 0.69374E-03 Markov E=    -391.4128088     t=    62737.5
Qu      16568 E=     -391.3620193796 steps=  493 RMS= 0.76485E-03 Markov E=    -391.4127240     t=    62739.1
Qu      16569 E=     -389.2922105508 steps=  608 RMS= 0.88295E-03 Markov E=    -391.3620194     t=    62741.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16570  did not converge
Qu      16570 E=   374117.1581735224 steps= 9811 RMS= 0.28213E-02 Markov E=    -389.2922106     t=    62795.7
Qu      16571 E=     -384.2886482575 steps=  544 RMS= 0.99580E-03 Markov E=    -389.2922106     t=    62797.6
Qu      16572 E=     -390.5296518840 steps=  461 RMS= 0.88029E-03 Markov E=    -389.2922106     t=    62799.1
Qu      16573 E=     -390.9208659820 steps=  535 RMS= 0.88196E-03 Markov E=    -390.5296519     t=    62800.9
Qu      16574 E=     -390.9208553669 steps=  498 RMS= 0.83416E-03 Markov E=    -390.9208660     t=    62802.6
Qu      16575 E=     -388.7070319690 steps=  485 RMS= 0.69790E-03 Markov E=    -390.9208554     t=    62804.1
Qu      16576 E=     -390.9208251911 steps=  439 RMS= 0.79421E-03 Markov E=    -390.9208554     t=    62805.5
Qu      16577 E=     -398.9524638123 steps=  829 RMS= 0.77190E-03 Markov E=    -390.9208252     t=    62808.9
Qu      16578 E=     -382.9348383279 steps=  744 RMS= 0.76630E-03 Markov E=    -398.9524638     t=    62811.9
Qu      16579 E=     -393.3069707428 steps=  508 RMS= 0.70972E-03 Markov E=    -398.9524638     t=    62813.6
Qu      16580 E=     -395.6166851701 steps=  490 RMS= 0.94372E-03 Markov E=    -398.9524638     t=    62815.2
Qu      16581 E=     -387.5499306885 steps=  802 RMS= 0.89344E-03 Markov E=    -395.6166852     t=    62818.6
Qu      16582 E=     -385.5679844284 steps=  737 RMS= 0.76261E-03 Markov E=    -395.6166852     t=    62821.5
Qu      16583 E=     -392.4798386779 steps=  599 RMS= 0.98273E-03 Markov E=    -395.6166852     t=    62823.8
Qu      16584 E=     -395.6166618107 steps=  352 RMS= 0.94096E-03 Markov E=    -395.6166852     t=    62824.8
Qu      16585 E=     -399.4880513316 steps=  611 RMS= 0.79584E-03 Markov E=    -395.6166618     t=    62827.0
Qu      16586 E=     -392.1743133142 steps=  417 RMS= 0.94459E-03 Markov E=    -399.4880513     t=    62828.2
Qu      16587 E=     -399.8121884994 steps=  504 RMS= 0.97467E-03 Markov E=    -399.4880513     t=    62829.9
Qu      16588 E=     -396.3999366484 steps=  522 RMS= 0.92989E-03 Markov E=    -399.8121885     t=    62831.7
Qu      16589 E=     -389.1303918727 steps=  637 RMS= 0.93941E-03 Markov E=    -399.8121885     t=    62834.0
Qu      16590 E=     -382.6479219827 steps=  591 RMS= 0.97699E-03 Markov E=    -399.8121885     t=    62836.2
Qu      16591 E=     -395.6166562192 steps=  370 RMS= 0.91473E-03 Markov E=    -399.8121885     t=    62837.3
Qu      16592 E=     -388.7020865589 steps=  609 RMS= 0.82752E-03 Markov E=    -399.8121885     t=    62839.5
Qu      16593 E=     -398.9559310266 steps=  477 RMS= 0.89559E-03 Markov E=    -399.8121885     t=    62841.1
Qu      16594 E=     -394.3017300988 steps=  511 RMS= 0.64692E-03 Markov E=    -398.9559310     t=    62842.8
Qu      16595 E=     -388.0522694472 steps=  537 RMS= 0.99314E-03 Markov E=    -398.9559310     t=    62844.7
Qu      16596 E=     -398.9559120321 steps=  395 RMS= 0.91122E-03 Markov E=    -398.9559310     t=    62845.9
Qu      16597 E=     -393.1597994034 steps=  709 RMS= 0.84627E-03 Markov E=    -398.9559120     t=    62848.6
Qu      16598 E=     -394.6992233923 steps=  438 RMS= 0.92351E-03 Markov E=    -398.9559120     t=    62849.9
Qu      16599 E=     -398.9559171938 steps=  423 RMS= 0.82340E-03 Markov E=    -398.9559120     t=    62851.2
Qu      16600 E=     -398.9559303626 steps=  393 RMS= 0.87002E-03 Markov E=    -398.9559172     t=    62852.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      16601 E=   163284.7539320522 steps= 6086 RMS= 0.97489E-03 Markov E=    -398.9559304     t=    62884.9
Qu      16602 E=     -394.1264657853 steps=  634 RMS= 0.94415E-03 Markov E=    -398.9559304     t=    62887.3
Qu      16603 E=     -395.6178040494 steps=  658 RMS= 0.91428E-03 Markov E=    -398.9559304     t=    62889.8
Qu      16604 E=     -391.5829209930 steps=  425 RMS= 0.99566E-03 Markov E=    -398.9559304     t=    62891.1
Qu      16605 E=     -398.9559484839 steps=  428 RMS= 0.99496E-03 Markov E=    -398.9559304     t=    62892.4
Qu      16606 E=     -396.9997303156 steps=  848 RMS= 0.91308E-03 Markov E=    -398.9559485     t=    62895.9
Qu      16607 E=     -398.9559304346 steps=  407 RMS= 0.77290E-03 Markov E=    -398.9559485     t=    62897.1
Qu      16608 E=     -387.5542990510 steps=  503 RMS= 0.95814E-03 Markov E=    -398.9559304     t=    62898.7
Qu      16609 E=     -379.8516068968 steps=  650 RMS= 0.66861E-03 Markov E=    -398.9559304     t=    62901.1
Qu      16610 E=     -394.6974417468 steps=  700 RMS= 0.80931E-03 Markov E=    -398.9559304     t=    62903.9
Qu      16611 E=     -398.9559098303 steps=  419 RMS= 0.93489E-03 Markov E=    -398.9559304     t=    62905.1
Qu      16612 E=     -395.4594617560 steps=  432 RMS= 0.83467E-03 Markov E=    -398.9559098     t=    62906.4
WARNING - Quench   16613  did not converge
Qu      16613 E=   374113.6211329285 steps=10000 RMS= 0.14997     Markov E=    -398.9559098     t=    62960.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16614  did not converge
Qu      16614 E=     -392.1034848521 steps=  996 RMS=  44.232     Markov E=    -398.9559098     t=    62965.1
Qu      16615 E=     -387.8538298192 steps=  616 RMS= 0.78088E-03 Markov E=    -398.9559098     t=    62967.5
Qu      16616 E=     -389.1604804173 steps=  739 RMS= 0.93999E-03 Markov E=    -398.9559098     t=    62970.3
Qu      16617 E=     -379.1766119039 steps=  775 RMS= 0.58545E-03 Markov E=    -398.9559098     t=    62973.5
WARNING - Quench   16618  did not converge
Qu      16618 E=  1249590.2900383090 steps=10000 RMS=  3.1186     Markov E=    -398.9559098     t=    63028.2
Qu      16619 E=     -392.8853954600 steps=  848 RMS= 0.82960E-03 Markov E=    -398.9559098     t=    63031.7
Qu      16620 E=     -396.3999715134 steps=  780 RMS= 0.98371E-03 Markov E=    -398.9559098     t=    63034.9
Qu      16621 E=     -385.3868033171 steps=  592 RMS= 0.86315E-03 Markov E=    -398.9559098     t=    63037.0
Qu      16622 E=     -398.9559297995 steps=  419 RMS= 0.92344E-03 Markov E=    -398.9559098     t=    63038.3
Qu      16623 E=     -392.2046105381 steps=  376 RMS= 0.96079E-03 Markov E=    -398.9559298     t=    63039.4
Qu      16624 E=     -398.9570256543 steps=  603 RMS= 0.91560E-03 Markov E=    -398.9559298     t=    63041.6
Qu      16625 E=     -395.7461413346 steps=  505 RMS= 0.96006E-03 Markov E=    -398.9570257     t=    63043.3
Qu      16626 E=     -389.3926859202 steps=  662 RMS= 0.90372E-03 Markov E=    -398.9570257     t=    63045.8
Qu      16627 E=     -395.6166663676 steps=  387 RMS= 0.79549E-03 Markov E=    -398.9570257     t=    63047.0
Qu      16628 E=     -387.9083385291 steps=  460 RMS= 0.62064E-03 Markov E=    -398.9570257     t=    63048.5
Qu      16629 E=     -395.9768602529 steps=  709 RMS= 0.91651E-03 Markov E=    -398.9570257     t=    63051.3
Qu      16630 E=     -399.8121990358 steps=  446 RMS= 0.96159E-03 Markov E=    -398.9570257     t=    63052.7
Qu      16631 E=     -373.3677173455 steps=  905 RMS= 0.53196E-03 Markov E=    -399.8121990     t=    63056.6
Qu      16632 E=     -387.6481211911 steps=  671 RMS= 0.91213E-03 Markov E=    -399.8121990     t=    63059.1
Qu      16633 E=     -399.8121889007 steps=  411 RMS= 0.97463E-03 Markov E=    -399.8121990     t=    63060.4
Qu      16634 E=     -395.2249098326 steps=  351 RMS= 0.99257E-03 Markov E=    -399.8121889     t=    63061.3
Qu      16635 E=     3284.6093536846 steps= 1304 RMS= 0.96093E-03 Markov E=    -399.8121889     t=    63067.2
Qu      16636 E=     -396.5264239982 steps=  381 RMS= 0.97678E-03 Markov E=    -399.8121889     t=    63068.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16637  did not converge
Qu      16637 E=   430851.9864793539 steps= 6944 RMS= 0.70019E-02 Markov E=    -399.8121889     t=    63105.9
Qu      16638 E=     -389.3071058747 steps=  862 RMS= 0.85219E-03 Markov E=    -399.8121889     t=    63109.5
Qu      16639 E=     -391.7721550136 steps=  783 RMS= 0.96122E-03 Markov E=    -399.8121889     t=    63112.6
Qu      16640 E=     -394.0569206429 steps=  745 RMS= 0.56664E-03 Markov E=    -399.8121889     t=    63115.6
Qu      16641 E=     -393.4425369354 steps=  424 RMS= 0.85598E-03 Markov E=    -399.8121889     t=    63116.9
Qu      16642 E=     -387.0221808723 steps=  583 RMS= 0.88831E-03 Markov E=    -399.8121889     t=    63119.0
Qu      16643 E=     -398.8419722905 steps=  494 RMS= 0.93806E-03 Markov E=    -399.8121889     t=    63120.7
Qu      16644 E=   147683.4775720207 steps= 3963 RMS= 0.60161E-03 Markov E=    -399.8121889     t=    63141.6
Qu      16645 E=     -393.4425593696 steps=  514 RMS= 0.98883E-03 Markov E=    -399.8121889     t=    63143.3
Qu      16646 E=     -393.3070028025 steps=  720 RMS= 0.88332E-03 Markov E=    -399.8121889     t=    63146.2
Qu      16647 E=     -385.4419552630 steps=  686 RMS= 0.99461E-03 Markov E=    -399.8121889     t=    63148.8
Qu      16648 E=     -398.9684198046 steps=  560 RMS= 0.95098E-03 Markov E=    -399.8121889     t=    63150.8
Qu      16649 E=     -393.4019323525 steps=  784 RMS= 0.91768E-03 Markov E=    -399.8121889     t=    63154.0
Qu      16650 E=     -385.9542967113 steps=  639 RMS= 0.99455E-03 Markov E=    -399.8121889     t=    63156.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      16651 E=     -396.3764763246 steps=  472 RMS= 0.99518E-03 Markov E=    -399.8121889     t=    63158.0
Qu      16652 E=     -399.8121176287 steps=  414 RMS= 0.94769E-03 Markov E=    -399.8121889     t=    63159.2
Qu      16653 E=     -399.8121996138 steps=  483 RMS= 0.86048E-03 Markov E=    -399.8121176     t=    63160.8
Qu      16654 E=     -394.4754216812 steps=  674 RMS= 0.99439E-03 Markov E=    -399.8121996     t=    63163.5
Qu      16655 E=     -380.9019137434 steps=  959 RMS= 0.87774E-03 Markov E=    -399.8121996     t=    63167.6
Qu      16656 E=   145923.9035714620 steps= 4444 RMS= 0.80465E-03 Markov E=    -399.8121996     t=    63191.3
Qu      16657 E=     -397.0947788650 steps=  424 RMS= 0.97100E-03 Markov E=    -399.8121996     t=    63192.6
Qu      16658 E=     -395.1190473156 steps=  484 RMS= 0.92986E-03 Markov E=    -399.8121996     t=    63194.1
Qu      16659 E=     -399.8121975132 steps=  428 RMS= 0.75652E-03 Markov E=    -399.8121996     t=    63195.4
Qu      16660 E=     -399.8122048024 steps=  509 RMS= 0.98798E-03 Markov E=    -399.8121975     t=    63197.2
Qu      16661 E=     -393.3599247441 steps=  623 RMS= 0.91439E-03 Markov E=    -399.8122048     t=    63199.5
Qu      16662 E=     -395.6209012306 steps=  689 RMS= 0.92364E-03 Markov E=    -399.8122048     t=    63202.2
Qu      16663 E=     -396.0591456047 steps=  425 RMS= 0.66513E-03 Markov E=    -399.8122048     t=    63203.5
Qu      16664 E=     -386.9796299726 steps=  739 RMS= 0.86385E-03 Markov E=    -399.8122048     t=    63206.3
Qu      16665 E=     -399.8919728038 steps=  673 RMS= 0.65812E-03 Markov E=    -399.8122048     t=    63208.9
Qu      16666 E=     -399.8121282858 steps=  461 RMS= 0.98190E-03 Markov E=    -399.8919728     t=    63210.4
Qu      16667 E=     -389.7218079755 steps=  781 RMS= 0.86137E-03 Markov E=    -399.8121283     t=    63213.6
Qu      16668 E=     -399.8122069812 steps=  435 RMS= 0.99352E-03 Markov E=    -399.8121283     t=    63215.0
Qu      16669 E=     -398.2570770685 steps=  566 RMS= 0.91137E-03 Markov E=    -399.8122070     t=    63217.0
Qu      16670 E=     3291.3990333255 steps=  787 RMS= 0.78824E-03 Markov E=    -399.8122070     t=    63220.3
Qu      16671 E=     -386.8278150354 steps=  807 RMS= 0.96966E-03 Markov E=    -399.8122070     t=    63223.6
Qu      16672 E=     -398.9559168134 steps=  423 RMS= 0.92658E-03 Markov E=    -399.8122070     t=    63224.9
Qu      16673 E=     -393.4425837062 steps=  541 RMS= 0.86060E-03 Markov E=    -398.9559168     t=    63226.8
Qu      16674 E=     -395.6166440652 steps=  429 RMS= 0.96547E-03 Markov E=    -398.9559168     t=    63228.1
Qu      16675 E=     -394.7751757867 steps=  594 RMS= 0.93917E-03 Markov E=    -398.9559168     t=    63230.2
Qu      16676 E=     -398.9559049503 steps=  418 RMS= 0.94867E-03 Markov E=    -398.9559168     t=    63231.5
Qu      16677 E=     -398.9559136879 steps=  414 RMS= 0.98276E-03 Markov E=    -398.9559050     t=    63232.8
Qu      16678 E=     -388.0948437103 steps=  805 RMS= 0.96505E-03 Markov E=    -398.9559137     t=    63236.1
Qu      16679 E=     -389.3926290855 steps=  695 RMS= 0.89183E-03 Markov E=    -398.9559137     t=    63238.7
Qu      16680 E=     -392.8589559280 steps=  429 RMS= 0.84199E-03 Markov E=    -398.9559137     t=    63240.0
Qu      16681 E=     -399.8121824511 steps=  477 RMS= 0.93702E-03 Markov E=    -398.9559137     t=    63241.6
Qu      16682 E=     -399.8121952182 steps=  487 RMS= 0.93172E-03 Markov E=    -399.8121825     t=    63243.2
Qu      16683 E=     -398.8419639845 steps=  536 RMS= 0.90526E-03 Markov E=    -399.8121952     t=    63245.1
Qu      16684 E=     -393.0754838648 steps=  644 RMS= 0.92628E-03 Markov E=    -398.8419640     t=    63247.5
Qu      16685 E=     -393.5415914123 steps=  357 RMS= 0.73538E-03 Markov E=    -398.8419640     t=    63248.5
Qu      16686 E=     -388.1701917756 steps=  737 RMS= 0.87018E-03 Markov E=    -398.8419640     t=    63251.4
Qu      16687 E=     -398.8419200485 steps=  371 RMS= 0.93708E-03 Markov E=    -398.8419640     t=    63252.5
Qu      16688 E=     2105.5387696147 steps= 1045 RMS= 0.84921E-03 Markov E=    -398.8419200     t=    63257.1
Qu      16689 E=     -391.8310532771 steps=  443 RMS= 0.98456E-03 Markov E=    -398.8419200     t=    63258.5
Qu      16690 E=     -374.7797456996 steps=  785 RMS= 0.65380E-03 Markov E=    -398.8419200     t=    63261.7
Qu      16691 E=     -395.8189875126 steps=  569 RMS= 0.92880E-03 Markov E=    -398.8419200     t=    63263.7
Qu      16692 E=     -393.3069643793 steps=  715 RMS= 0.99041E-03 Markov E=    -398.8419200     t=    63266.5
Qu      16693 E=     -389.1485064884 steps=  560 RMS= 0.88445E-03 Markov E=    -398.8419200     t=    63268.4
Qu      16694 E=     -392.8980099767 steps=  659 RMS= 0.70456E-03 Markov E=    -398.8419200     t=    63270.9
Qu      16695 E=     -386.9403392094 steps=  648 RMS= 0.92813E-03 Markov E=    -398.8419200     t=    63273.4
Qu      16696 E=     -377.6096732221 steps=  680 RMS= 0.86182E-03 Markov E=    -398.8419200     t=    63276.1
Qu      16697 E=     -398.8419453544 steps=  418 RMS= 0.99521E-03 Markov E=    -398.8419200     t=    63277.4
Qu      16698 E=     -391.1497012969 steps=  599 RMS= 0.98786E-03 Markov E=    -398.8419454     t=    63279.6
Qu      16699 E=     -393.8072902653 steps=  377 RMS= 0.84532E-03 Markov E=    -398.8419454     t=    63280.6
Qu      16700 E=     -394.1039671788 steps=  495 RMS= 0.91538E-03 Markov E=    -398.8419454     t=    63282.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      16701 E=     -389.3574707254 steps=  557 RMS= 0.87802E-03 Markov E=    -394.1039672     t=    63284.4
Qu      16702 E=     -386.8678862961 steps=  646 RMS= 0.89640E-03 Markov E=    -394.1039672     t=    63286.9
Qu      16703 E=     -388.9607309547 steps=  706 RMS= 0.96211E-03 Markov E=    -394.1039672     t=    63289.7
Qu      16704 E=     -390.5379058554 steps=  448 RMS= 0.69472E-03 Markov E=    -394.1039672     t=    63291.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16705  did not converge
Qu      16705 E=   388773.4363775195 steps= 5600 RMS= 0.79390E-02 Markov E=    -394.1039672     t=    63321.6
Qu      16706 E=     -388.2185142615 steps=  484 RMS= 0.97594E-03 Markov E=    -394.1039672     t=    63323.3
Qu      16707 E=     -393.6645757979 steps=  791 RMS= 0.81458E-03 Markov E=    -394.1039672     t=    63326.5
Qu      16708 E=     -397.4728701218 steps=  716 RMS= 0.85619E-03 Markov E=    -393.6645758     t=    63329.3
Qu      16709 E=     -397.4728773595 steps=  462 RMS= 0.84200E-03 Markov E=    -397.4728701     t=    63330.8
Qu      16710 E=   148924.6322050449 steps= 3863 RMS= 0.76696E-03 Markov E=    -397.4728774     t=    63351.1
Qu      16711 E=     -392.6923743379 steps=  439 RMS= 0.98029E-03 Markov E=    -397.4728774     t=    63352.5
Qu      16712 E=     1602.2323425791 steps=  794 RMS= 0.76117E-03 Markov E=    -397.4728774     t=    63355.7
Qu      16713 E=     -390.4503552994 steps=  529 RMS= 0.80810E-03 Markov E=    -397.4728774     t=    63357.6
Qu      16714 E=     -383.1566314871 steps=  754 RMS= 0.89166E-03 Markov E=    -397.4728774     t=    63360.6
Qu      16715 E=     -391.9515463104 steps=  616 RMS= 0.81337E-03 Markov E=    -397.4728774     t=    63363.0
Qu      16716 E=     -391.0421705501 steps=  437 RMS= 0.99835E-03 Markov E=    -397.4728774     t=    63364.4
Qu      16717 E=     -383.8142848643 steps=  859 RMS= 0.81123E-03 Markov E=    -397.4728774     t=    63368.0
Qu      16718 E=     -389.5457224780 steps=  769 RMS= 0.86771E-03 Markov E=    -397.4728774     t=    63370.9
Qu      16719 E=     -388.8026924741 steps=  561 RMS= 0.70990E-03 Markov E=    -397.4728774     t=    63372.9
Qu      16720 E=     -392.9242541617 steps=  897 RMS= 0.91997E-03 Markov E=    -397.4728774     t=    63376.6
Qu      16721 E=     -393.6754694484 steps=  627 RMS= 0.76620E-03 Markov E=    -397.4728774     t=    63378.9
Qu      16722 E=     -397.4728928743 steps=  678 RMS= 0.58808E-03 Markov E=    -397.4728774     t=    63381.6
Qu      16723 E=     -386.9824968781 steps=  675 RMS= 0.98713E-03 Markov E=    -397.4728929     t=    63384.1
Qu      16724 E=     -373.9149312805 steps=  794 RMS= 0.97875E-03 Markov E=    -397.4728929     t=    63387.3
Qu      16725 E=     -395.8001102646 steps=  692 RMS= 0.90884E-03 Markov E=    -397.4728929     t=    63390.0
Qu      16726 E=     -384.2059887609 steps=  608 RMS= 0.98574E-03 Markov E=    -395.8001103     t=    63392.3
Qu      16727 E=     -388.6038493298 steps=  904 RMS= 0.84747E-03 Markov E=    -395.8001103     t=    63396.0
Qu      16728 E=     -394.1556066776 steps=  787 RMS= 0.94573E-03 Markov E=    -395.8001103     t=    63399.2
Qu      16729 E=     3288.2875863798 steps=  921 RMS= 0.80223E-03 Markov E=    -395.8001103     t=    63403.2
Qu      16730 E=     -398.2478933726 steps=  722 RMS= 0.82901E-03 Markov E=    -395.8001103     t=    63406.1
Qu      16731 E=     -394.9674183891 steps=  515 RMS= 0.96563E-03 Markov E=    -398.2478934     t=    63407.9
Qu      16732 E=     -382.7743115772 steps=  612 RMS= 0.71760E-03 Markov E=    -398.2478934     t=    63410.1
Qu      16733 E=     -398.2478686328 steps=  419 RMS= 0.87273E-03 Markov E=    -398.2478934     t=    63411.4
Qu      16734 E=     -392.6924912450 steps=  779 RMS= 0.94728E-03 Markov E=    -398.2478686     t=    63414.5
Qu      16735 E=     -389.6918147006 steps=  613 RMS= 0.96415E-03 Markov E=    -398.2478686     t=    63416.7
Qu      16736 E=     -393.0554256850 steps=  730 RMS= 0.98631E-03 Markov E=    -398.2478686     t=    63419.6
Qu      16737 E=     -367.2760014183 steps=  836 RMS= 0.70134E-03 Markov E=    -398.2478686     t=    63423.0
Qu      16738 E=     -392.3287074756 steps=  734 RMS= 0.93624E-03 Markov E=    -398.2478686     t=    63425.9
Qu      16739 E=     -395.6729595100 steps= 1085 RMS= 0.76897E-03 Markov E=    -398.2478686     t=    63430.6
Qu      16740 E=     3286.7429938190 steps=  669 RMS= 0.94440E-03 Markov E=    -398.2478686     t=    63433.3
Qu      16741 E=     -387.0444224891 steps=  518 RMS= 0.70936E-03 Markov E=    -398.2478686     t=    63435.0
Qu      16742 E=     -393.5439033482 steps=  465 RMS= 0.94168E-03 Markov E=    -398.2478686     t=    63436.5
Qu      16743 E=     -394.1916431015 steps=  414 RMS= 0.94082E-03 Markov E=    -398.2478686     t=    63437.8
Qu      16744 E=     -397.5528828854 steps=  766 RMS= 0.83302E-03 Markov E=    -398.2478686     t=    63440.7
Qu      16745 E=     -392.6764755916 steps=  487 RMS= 0.99022E-03 Markov E=    -397.5528829     t=    63442.3
Qu      16746 E=     -395.6624722589 steps=  725 RMS= 0.92996E-03 Markov E=    -397.5528829     t=    63445.2
Qu      16747 E=     3286.7525790032 steps=  694 RMS= 0.96275E-03 Markov E=    -397.5528829     t=    63447.9
Qu      16748 E=     -392.3131297066 steps=  883 RMS= 0.84710E-03 Markov E=    -397.5528829     t=    63451.6
Qu      16749 E=     -388.0302463055 steps=  794 RMS= 0.90183E-03 Markov E=    -397.5528829     t=    63454.9
Qu      16750 E=     -389.1572390887 steps=  876 RMS= 0.85072E-03 Markov E=    -397.5528829     t=    63458.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      16751 E=     -391.8953019120 steps=  443 RMS= 0.91050E-03 Markov E=    -397.5528829     t=    63460.1
Qu      16752 E=     -392.9422519864 steps=  644 RMS= 0.88554E-03 Markov E=    -397.5528829     t=    63462.5
Qu      16753 E=     -393.0755249038 steps=  670 RMS= 0.78813E-03 Markov E=    -397.5528829     t=    63465.0
Qu      16754 E=     -388.1350699281 steps=  699 RMS= 0.61294E-03 Markov E=    -397.5528829     t=    63467.8
Qu      16755 E=     2101.4899967762 steps=  803 RMS= 0.96063E-03 Markov E=    -397.5528829     t=    63471.1
Qu      16756 E=     -393.2281152893 steps=  390 RMS= 0.96645E-03 Markov E=    -397.5528829     t=    63472.2
Qu      16757 E=     -398.2474675876 steps=  731 RMS= 0.90427E-03 Markov E=    -397.5528829     t=    63475.0
Qu      16758 E=     -391.7621959379 steps=  457 RMS= 0.96132E-03 Markov E=    -398.2474676     t=    63476.5
Qu      16759 E=     -388.3904356251 steps=  591 RMS= 0.80861E-03 Markov E=    -398.2474676     t=    63478.6
Qu      16760 E=     -398.2478818401 steps=  369 RMS= 0.71980E-03 Markov E=    -398.2474676     t=    63479.7
Qu      16761 E=     -394.8962692243 steps=  669 RMS= 0.94934E-03 Markov E=    -398.2478818     t=    63482.3
Qu      16762 E=     -394.0413000696 steps=  502 RMS= 0.93017E-03 Markov E=    -398.2478818     t=    63484.0
Qu      16763 E=     -389.1084458002 steps=  651 RMS= 0.94461E-03 Markov E=    -398.2478818     t=    63486.4
Qu      16764 E=     -394.4986697845 steps=  495 RMS= 0.67561E-03 Markov E=    -398.2478818     t=    63488.1
Qu      16765 E=     -387.8131400623 steps=  437 RMS= 0.99828E-03 Markov E=    -398.2478818     t=    63489.5
Qu      16766 E=     -398.2478761060 steps=  516 RMS= 0.97382E-03 Markov E=    -398.2478818     t=    63491.2
Qu      16767 E=     -388.1975836146 steps=  834 RMS= 0.90937E-03 Markov E=    -398.2478761     t=    63494.8
Qu      16768 E=     -391.7622143258 steps=  441 RMS= 0.94137E-03 Markov E=    -398.2478761     t=    63496.1
Qu      16769 E=     -385.0879585957 steps=  914 RMS= 0.90126E-03 Markov E=    -398.2478761     t=    63499.9
Qu      16770 E=     -398.2510222478 steps=  687 RMS= 0.71270E-03 Markov E=    -398.2478761     t=    63502.5
Qu      16771 E=     -398.2478724961 steps=  415 RMS= 0.99002E-03 Markov E=    -398.2510222     t=    63503.8
Qu      16772 E=     -387.2853811452 steps=  400 RMS= 0.87274E-03 Markov E=    -398.2478725     t=    63504.9
Qu      16773 E=     -392.4063013373 steps= 1269 RMS= 0.85471E-03 Markov E=    -398.2478725     t=    63510.7
Qu      16774 E=     -398.2479326743 steps=  447 RMS= 0.83371E-03 Markov E=    -398.2478725     t=    63512.1
Qu      16775 E=     -394.8962745871 steps=  381 RMS= 0.72536E-03 Markov E=    -398.2479327     t=    63513.2
Qu      16776 E=     -393.1632307721 steps=  857 RMS= 0.74761E-03 Markov E=    -394.8962746     t=    63516.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16777  did not converge
Qu      16777 E=     -372.5374932172 steps=  996 RMS= 0.44295E-02 Markov E=    -394.8962746     t=    63521.1
Qu      16778 E=     -392.9429727859 steps=  760 RMS= 0.82816E-03 Markov E=    -394.8962746     t=    63524.1
Qu      16779 E=     -380.9542825314 steps=  772 RMS= 0.86098E-03 Markov E=    -394.8962746     t=    63527.2
Qu      16780 E=     -393.7566064849 steps=  532 RMS= 0.84947E-03 Markov E=    -394.8962746     t=    63529.0
Qu      16781 E=     -397.1798473651 steps=  825 RMS= 0.89235E-03 Markov E=    -394.8962746     t=    63532.5
Qu      16782 E=     -393.9860761881 steps=  850 RMS= 0.80892E-03 Markov E=    -397.1798474     t=    63535.9
Qu      16783 E=     -397.1798261322 steps=  410 RMS= 0.85608E-03 Markov E=    -397.1798474     t=    63537.1
WARNING - Quench   16784  did not converge
Qu      16784 E=  1006752.2284504350 steps=10000 RMS= 0.58482     Markov E=    -397.1798261     t=    63590.7
Qu      16785 E=     -394.7851464754 steps=  510 RMS= 0.96893E-03 Markov E=    -397.1798261     t=    63592.4
Qu      16786 E=     -377.4776507582 steps=  744 RMS= 0.97512E-03 Markov E=    -394.7851465     t=    63595.4
Qu      16787 E=     -392.7346708261 steps=  454 RMS= 0.92477E-03 Markov E=    -394.7851465     t=    63596.8
Qu      16788 E=     -394.7883093399 steps=  672 RMS= 0.97960E-03 Markov E=    -394.7851465     t=    63599.4
Qu      16789 E=     -356.7038143356 steps=  674 RMS= 0.95536E-03 Markov E=    -394.7883093     t=    63602.0
Qu      16790 E=     -381.8455242591 steps=  613 RMS= 0.79503E-03 Markov E=    -394.7883093     t=    63604.3
Qu      16791 E=     -369.5517960385 steps=  781 RMS= 0.91641E-03 Markov E=    -394.7883093     t=    63607.5
Qu      16792 E=     -381.3179440303 steps=  538 RMS= 0.86907E-03 Markov E=    -394.7883093     t=    63609.5
WARNING - Quench   16793  did not converge
Qu      16793 E=  2314700.1959749520 steps=10000 RMS=  3.6386     Markov E=    -394.7883093     t=    63663.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16794  did not converge
Qu      16794 E=  1008012.5530079220 steps= 5043 RMS= 0.12943E-01 Markov E=    -394.7883093     t=    63691.4
Qu      16795 E=     -390.0166049054 steps=  540 RMS= 0.93893E-03 Markov E=    -394.7883093     t=    63693.3
Qu      16796 E=     -379.2281821103 steps=  843 RMS= 0.97015E-03 Markov E=    -394.7883093     t=    63696.7
Qu      16797 E=     -394.7851249669 steps=  299 RMS= 0.87210E-03 Markov E=    -394.7883093     t=    63697.5
Qu      16798 E=     -386.7541812066 steps=  965 RMS= 0.82686E-03 Markov E=    -394.7851250     t=    63701.6
Qu      16799 E=     -398.2295114654 steps=  463 RMS= 0.96595E-03 Markov E=    -394.7851250     t=    63703.1
Qu      16800 E=     -389.8243997900 steps=  495 RMS= 0.97857E-03 Markov E=    -398.2295115     t=    63704.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      16801 E=     -397.1798482273 steps=  555 RMS= 0.87026E-03 Markov E=    -398.2295115     t=    63706.7
Qu      16802 E=     -389.3818872845 steps=  447 RMS= 0.96057E-03 Markov E=    -398.2295115     t=    63708.1
Qu      16803 E=     -384.2436390983 steps=  475 RMS= 0.91162E-03 Markov E=    -398.2295115     t=    63709.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16804  did not converge
Qu      16804 E=  1156327.8516631390 steps= 6418 RMS= 0.22777E-01 Markov E=    -398.2295115     t=    63744.9
Qu      16805 E=     -398.2316422642 steps=  475 RMS= 0.89544E-03 Markov E=    -398.2295115     t=    63746.4
Qu      16806 E=     -398.2295861188 steps=  726 RMS= 0.93550E-03 Markov E=    -398.2316423     t=    63749.2
Qu      16807 E=     -398.2295319015 steps=  380 RMS= 0.72871E-03 Markov E=    -398.2295861     t=    63750.3
Qu      16808 E=     -393.5280159023 steps=  472 RMS= 0.92828E-03 Markov E=    -398.2295319     t=    63751.9
Qu      16809 E=     -383.1998850543 steps= 1161 RMS= 0.93139E-03 Markov E=    -398.2295319     t=    63757.0
Qu      16810 E=     3281.7983437463 steps=  841 RMS= 0.67335E-03 Markov E=    -398.2295319     t=    63760.5
Qu      16811 E=     -394.3371597992 steps=  601 RMS= 0.98297E-03 Markov E=    -398.2295319     t=    63762.7
Qu      16812 E=     -398.2295330816 steps=  458 RMS= 0.98208E-03 Markov E=    -394.3371598     t=    63764.2
Qu      16813 E=     -398.2295097842 steps=  436 RMS= 0.86670E-03 Markov E=    -398.2295331     t=    63765.6
Qu      16814 E=     -389.0834406881 steps=  480 RMS= 0.96621E-03 Markov E=    -398.2295098     t=    63767.2
Qu      16815 E=     -395.2815180409 steps=  570 RMS= 0.93938E-03 Markov E=    -398.2295098     t=    63769.2
Qu      16816 E=     2096.7723123517 steps=  469 RMS= 0.89049E-03 Markov E=    -398.2295098     t=    63770.8
Qu      16817 E=     -394.3371500923 steps=  569 RMS= 0.88181E-03 Markov E=    -398.2295098     t=    63772.8
Qu      16818 E=     -386.6078102507 steps=  568 RMS= 0.95127E-03 Markov E=    -398.2295098     t=    63774.8
Qu      16819 E=     -398.2295933575 steps=  755 RMS= 0.77540E-03 Markov E=    -398.2295098     t=    63777.8
Qu      16820 E=     -384.1967107543 steps=  454 RMS= 0.99787E-03 Markov E=    -398.2295934     t=    63779.2
Qu      16821 E=     -394.3370901901 steps=  439 RMS= 0.82308E-03 Markov E=    -398.2295934     t=    63780.6
Qu      16822 E=     -383.3303886837 steps=  693 RMS= 0.87431E-03 Markov E=    -398.2295934     t=    63783.2
Qu      16823 E=     -378.9639608525 steps= 1044 RMS= 0.82366E-03 Markov E=    -398.2295934     t=    63787.7
Qu      16824 E=     -397.1798582995 steps=  504 RMS= 0.91338E-03 Markov E=    -398.2295934     t=    63789.4
Qu      16825 E=     -397.1798446012 steps=  516 RMS= 0.94623E-03 Markov E=    -398.2295934     t=    63791.1
WARNING - Quench   16826  did not converge
Qu      16826 E=  2314709.5271615210 steps=10000 RMS= 0.66604     Markov E=    -397.1798446     t=    63845.8
Qu      16827 E=     -397.1798181283 steps=  519 RMS= 0.84574E-03 Markov E=    -397.1798446     t=    63847.6
Qu      16828 E=     -398.2295032421 steps=  424 RMS= 0.99255E-03 Markov E=    -397.1798181     t=    63848.8
Qu      16829 E=     -393.9680675173 steps=  467 RMS= 0.97236E-03 Markov E=    -398.2295032     t=    63850.4
Qu      16830 E=     -397.1798499273 steps=  499 RMS= 0.58502E-03 Markov E=    -398.2295032     t=    63852.0
Qu      16831 E=     -385.9732437961 steps=  573 RMS= 0.89184E-03 Markov E=    -397.1798499     t=    63854.1
WARNING - Quench   16832  did not converge
Qu      16832 E=  1264656.3814958490 steps=10000 RMS=  1.9134     Markov E=    -397.1798499     t=    63909.2
Qu      16833 E=     -394.3407594913 steps=  739 RMS= 0.91459E-03 Markov E=    -397.1798499     t=    63912.2
Qu      16834 E=     -391.8426689031 steps=  726 RMS= 0.87227E-03 Markov E=    -397.1798499     t=    63915.1
Qu      16835 E=     -389.3344905551 steps=  665 RMS= 0.64491E-03 Markov E=    -397.1798499     t=    63917.7
Qu      16836 E=     -394.3534497524 steps=  625 RMS= 0.68267E-03 Markov E=    -397.1798499     t=    63920.0
Qu      16837 E=     -394.3371477233 steps=  518 RMS= 0.96452E-03 Markov E=    -397.1798499     t=    63921.8
Qu      16838 E=     -397.1798489359 steps=  409 RMS= 0.99351E-03 Markov E=    -397.1798499     t=    63923.0
WARNING - Quench   16839  did not converge
Qu      16839 E=  1007809.0511271050 steps=10000 RMS= 0.16306     Markov E=    -397.1798489     t=    63978.1
Qu      16840 E=     3313.7908967120 steps=  530 RMS= 0.93445E-03 Markov E=    -397.1798489     t=    63980.0
Qu      16841 E=     -397.1798526566 steps=  580 RMS= 0.91546E-03 Markov E=    -397.1798489     t=    63982.1
Qu      16842 E=     -397.1797980759 steps=  341 RMS= 0.99180E-03 Markov E=    -397.1798527     t=    63983.0
Qu      16843 E=     -395.9886486734 steps=  978 RMS= 0.54032E-03 Markov E=    -397.1797981     t=    63987.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16844  did not converge
Qu      16844 E=  1014892.0016760960 steps= 8992 RMS= 0.16572E-01 Markov E=    -395.9886487     t=    64037.2
WARNING - Quench   16845  did not converge
Qu      16845 E=  1621355.7742697130 steps=10000 RMS=  6.2681     Markov E=    -395.9886487     t=    64093.0
Qu      16846 E=     -394.3371401159 steps=  364 RMS= 0.93105E-03 Markov E=    -395.9886487     t=    64094.1
Qu      16847 E=     -394.3164608727 steps=  784 RMS= 0.88844E-03 Markov E=    -394.3371401     t=    64097.2
Qu      16848 E=     -386.9153723705 steps=  428 RMS= 0.89741E-03 Markov E=    -394.3164609     t=    64098.5
Qu      16849 E=     -394.7851500909 steps=  727 RMS= 0.86975E-03 Markov E=    -394.3164609     t=    64101.5
Qu      16850 E=   150235.2897238386 steps= 3831 RMS= 0.74003E-03 Markov E=    -394.7851501     t=    64121.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      16851 E=     -394.7851160479 steps=  419 RMS= 0.98429E-03 Markov E=    -394.7851501     t=    64122.6
Qu      16852 E=     -388.7934171259 steps=  573 RMS= 0.87576E-03 Markov E=    -394.7851160     t=    64124.6
Qu      16853 E=     -391.2975790194 steps=  590 RMS= 0.97219E-03 Markov E=    -394.7851160     t=    64126.8
Qu      16854 E=     -384.2323541946 steps=  598 RMS= 0.95939E-03 Markov E=    -394.7851160     t=    64129.1
Qu      16855 E=     -383.0487150243 steps=  918 RMS= 0.67896E-03 Markov E=    -394.7851160     t=    64132.9
Qu      16856 E=     -394.7901791968 steps=  792 RMS= 0.90673E-03 Markov E=    -394.7851160     t=    64136.0
Qu      16857 E=     -394.7851133280 steps=  440 RMS= 0.69186E-03 Markov E=    -394.7901792     t=    64137.4
Qu      16858 E=     -388.4676942488 steps=  372 RMS= 0.89899E-03 Markov E=    -394.7851133     t=    64138.4
Qu      16859 E=     -376.6745077055 steps=  809 RMS= 0.55777E-03 Markov E=    -394.7851133     t=    64141.8
Qu      16860 E=     -392.3755315711 steps=  498 RMS= 0.92918E-03 Markov E=    -394.7851133     t=    64143.4
Qu      16861 E=     -384.7479858367 steps=  797 RMS= 0.99110E-03 Markov E=    -392.3755316     t=    64146.7
Qu      16862 E=     -397.1797976370 steps=  410 RMS= 0.97925E-03 Markov E=    -392.3755316     t=    64147.9
Qu      16863 E=     -382.6355636778 steps=  653 RMS= 0.99683E-03 Markov E=    -397.1797976     t=    64150.3
Qu      16864 E=     -395.7649727311 steps=  770 RMS= 0.96360E-03 Markov E=    -397.1797976     t=    64153.3
Qu      16865 E=     -387.2784647515 steps=  705 RMS= 0.93605E-03 Markov E=    -397.1797976     t=    64156.1
Qu      16866 E=     -397.1797969766 steps=  377 RMS= 0.92618E-03 Markov E=    -397.1797976     t=    64157.2
Qu      16867 E=     -393.5564905745 steps=  387 RMS= 0.97776E-03 Markov E=    -397.1797970     t=    64158.3
Qu      16868 E=     -386.2593254315 steps=  633 RMS= 0.91255E-03 Markov E=    -397.1797970     t=    64160.6
Qu      16869 E=     -393.6177211270 steps=  521 RMS= 0.92823E-03 Markov E=    -397.1797970     t=    64162.4
Qu      16870 E=     -395.8467830826 steps=  521 RMS= 0.95123E-03 Markov E=    -397.1797970     t=    64164.2
Qu      16871 E=     -394.3371482096 steps=  621 RMS= 0.95958E-03 Markov E=    -397.1797970     t=    64166.6
Qu      16872 E=     -385.8487466291 steps=  618 RMS= 0.91364E-03 Markov E=    -397.1797970     t=    64168.9
Qu      16873 E=     -388.4223093985 steps=  686 RMS= 0.99130E-03 Markov E=    -397.1797970     t=    64171.5
Qu      16874 E=     -392.7053011094 steps=  727 RMS= 0.93255E-03 Markov E=    -397.1797970     t=    64174.5
Qu      16875 E=     -392.9624970221 steps=  503 RMS= 0.89758E-03 Markov E=    -397.1797970     t=    64176.1
Qu      16876 E=     -397.1798350887 steps=  561 RMS= 0.95022E-03 Markov E=    -397.1797970     t=    64178.1
Qu      16877 E=     -390.0218255949 steps=  666 RMS= 0.77709E-03 Markov E=    -397.1798351     t=    64180.7
Qu      16878 E=     -397.1798361103 steps=  476 RMS= 0.90811E-03 Markov E=    -397.1798351     t=    64182.2
Qu      16879 E=     -393.2170245959 steps=  643 RMS= 0.91340E-03 Markov E=    -397.1798361     t=    64184.6
Qu      16880 E=     -397.1798467924 steps=  815 RMS= 0.87502E-03 Markov E=    -397.1798361     t=    64188.0
Qu      16881 E=     -391.5884228319 steps=  838 RMS= 0.80663E-03 Markov E=    -397.1798468     t=    64191.5
Qu      16882 E=     -397.1798357502 steps=  620 RMS= 0.96946E-03 Markov E=    -397.1798468     t=    64193.8
Qu      16883 E=     -393.4097638019 steps=  729 RMS= 0.70937E-03 Markov E=    -397.1798358     t=    64196.7
Qu      16884 E=     -389.6209865223 steps=  445 RMS= 0.78249E-03 Markov E=    -393.4097638     t=    64198.2
Qu      16885 E=     -380.9554881407 steps=  624 RMS= 0.90437E-03 Markov E=    -393.4097638     t=    64200.5
Qu      16886 E=     -393.4096835991 steps=  524 RMS= 0.83338E-03 Markov E=    -393.4097638     t=    64202.3
Qu      16887 E=     -393.4097865150 steps=  438 RMS= 0.85548E-03 Markov E=    -393.4096836     t=    64203.6
Qu      16888 E=     -393.6177310806 steps=  800 RMS= 0.89506E-03 Markov E=    -393.4097865     t=    64206.9
Qu      16889 E=     -393.1894052413 steps=  499 RMS= 0.93410E-03 Markov E=    -393.6177311     t=    64208.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16890  did not converge
Qu      16890 E=   415895.7493034936 steps= 8405 RMS= 0.52614E-02 Markov E=    -393.1894052     t=    64254.6
Qu      16891 E=     -393.1894470185 steps=  552 RMS= 0.94565E-03 Markov E=    -393.1894052     t=    64256.6
Qu      16892 E=     -393.1893876080 steps=  693 RMS= 0.89854E-03 Markov E=    -393.1894470     t=    64259.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16893  did not converge
Qu      16893 E=  1012816.1329604420 steps= 9274 RMS= 0.21604E-01 Markov E=    -393.1893876     t=    64310.5
Qu      16894 E=     -394.7520340862 steps=  717 RMS= 0.72197E-03 Markov E=    -393.1893876     t=    64313.4
Qu      16895 E=     -394.7519459671 steps=  338 RMS= 0.86388E-03 Markov E=    -394.7520341     t=    64314.3
Qu      16896 E=     -397.0087709599 steps=  391 RMS= 0.93880E-03 Markov E=    -394.7519460     t=    64315.5
Qu      16897 E=     -394.3353114408 steps=  829 RMS= 0.67443E-03 Markov E=    -397.0087710     t=    64318.9
Qu      16898 E=     -386.2158431012 steps=  729 RMS= 0.81859E-03 Markov E=    -397.0087710     t=    64321.9
Qu      16899 E=     -389.7367289246 steps=  468 RMS= 0.88422E-03 Markov E=    -397.0087710     t=    64323.4
Qu      16900 E=     -395.7951839979 steps=  443 RMS= 0.90431E-03 Markov E=    -397.0087710     t=    64324.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      16901 E=     -395.1465460512 steps=  695 RMS= 0.92628E-03 Markov E=    -395.7951840     t=    64327.5
Qu      16902 E=     -388.4245000783 steps=  761 RMS= 0.70304E-03 Markov E=    -395.7951840     t=    64330.5
Qu      16903 E=     -395.7951788574 steps=  399 RMS= 0.99951E-03 Markov E=    -395.7951840     t=    64331.7
Qu      16904 E=     -389.1410589684 steps=  567 RMS= 0.98339E-03 Markov E=    -395.7951789     t=    64333.7
Qu      16905 E=     -395.7951851634 steps=  482 RMS= 0.93230E-03 Markov E=    -395.7951789     t=    64335.3
Qu      16906 E=     -390.3870571089 steps=  457 RMS= 0.96685E-03 Markov E=    -395.7951852     t=    64336.7
Qu      16907 E=     -381.0270190866 steps=  966 RMS= 0.92174E-03 Markov E=    -395.7951852     t=    64340.9
Qu      16908 E=     -395.7951676152 steps=  344 RMS= 0.91649E-03 Markov E=    -395.7951852     t=    64341.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16909  did not converge
Qu      16909 E=   603266.2969347294 steps= 5941 RMS= 0.47699E-01 Markov E=    -395.7951676     t=    64374.4
Qu      16910 E=     -396.6661857041 steps=  529 RMS= 0.98942E-03 Markov E=    -395.7951676     t=    64376.2
Qu      16911 E=     -396.1990326222 steps=  685 RMS= 0.76503E-03 Markov E=    -396.6661857     t=    64378.8
Qu      16912 E=     -396.3879582838 steps=  288 RMS= 0.77967E-03 Markov E=    -396.1990326     t=    64379.6
Qu      16913 E=     -396.3879072815 steps=  512 RMS= 0.79701E-03 Markov E=    -396.3879583     t=    64381.3
Qu      16914 E=     -387.3666714373 steps=  477 RMS= 0.93182E-03 Markov E=    -396.3879073     t=    64382.9
Qu      16915 E=     -387.2137745200 steps= 1166 RMS= 0.95100E-03 Markov E=    -396.3879073     t=    64387.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16916  did not converge
Qu      16916 E=   606959.8055008864 steps= 7949 RMS= 0.64825E-02 Markov E=    -396.3879073     t=    64431.7
WARNING - Quench   16917  did not converge
Qu      16917 E=  1459940.9915583690 steps=10000 RMS=  3.5383     Markov E=    -396.3879073     t=    64486.4
Qu      16918 E=     -393.8153900947 steps=  591 RMS= 0.92866E-03 Markov E=    -396.3879073     t=    64488.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16919  did not converge
Qu      16919 E=   555588.2025875185 steps= 5084 RMS= 0.17255E-01 Markov E=    -396.3879073     t=    64516.3
Qu      16920 E=     -374.8139449343 steps=  782 RMS= 0.92224E-03 Markov E=    -396.3879073     t=    64519.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16921  did not converge
Qu      16921 E=   600090.1173219286 steps= 7988 RMS= 0.27144E-01 Markov E=    -396.3879073     t=    64564.0
Qu      16922 E=     -389.4838130453 steps=  968 RMS= 0.89597E-03 Markov E=    -396.3879073     t=    64568.2
Qu      16923 E=     -384.3469861507 steps=  835 RMS= 0.77478E-03 Markov E=    -396.3879073     t=    64571.6
Qu      16924 E=     -396.3879971678 steps=  417 RMS= 0.99482E-03 Markov E=    -396.3879073     t=    64572.9
Qu      16925 E=     -397.2090627823 steps=  760 RMS= 0.96645E-03 Markov E=    -396.3879972     t=    64576.0
Qu      16926 E=     -393.1284437335 steps=  874 RMS= 0.98334E-03 Markov E=    -397.2090628     t=    64579.7
Qu      16927 E=     -392.1281431920 steps=  662 RMS= 0.86883E-03 Markov E=    -397.2090628     t=    64582.3
Qu      16928 E=     -397.2090113056 steps=  566 RMS= 0.91950E-03 Markov E=    -397.2090628     t=    64584.4
Qu      16929 E=     -393.2453540335 steps=  589 RMS= 0.97235E-03 Markov E=    -397.2090113     t=    64586.5
Qu      16930 E=     -388.2534638499 steps=  486 RMS= 0.73190E-03 Markov E=    -397.2090113     t=    64588.1
Qu      16931 E=     -384.4297785703 steps=  918 RMS= 0.96183E-03 Markov E=    -397.2090113     t=    64592.0
Qu      16932 E=     -397.2090696111 steps=  434 RMS= 0.85520E-03 Markov E=    -397.2090113     t=    64593.4
Qu      16933 E=     -397.2090773516 steps=  476 RMS= 0.75818E-03 Markov E=    -397.2090696     t=    64594.9
Qu      16934 E=     -359.2838968024 steps=  846 RMS= 0.87362E-03 Markov E=    -397.2090774     t=    64598.5
Qu      16935 E=     -374.8991286428 steps= 1021 RMS= 0.83050E-03 Markov E=    -397.2090774     t=    64603.0
Qu      16936 E=     -385.8621742017 steps=  611 RMS= 0.92552E-03 Markov E=    -397.2090774     t=    64605.3
Qu      16937 E=     -390.1626690892 steps=  490 RMS= 0.99033E-03 Markov E=    -397.2090774     t=    64606.9
Qu      16938 E=     -387.4295514888 steps=  743 RMS= 0.97112E-03 Markov E=    -397.2090774     t=    64609.9
Qu      16939 E=     -389.3728071027 steps=  739 RMS= 0.94517E-03 Markov E=    -397.2090774     t=    64612.9
Qu      16940 E=     -383.1652944879 steps=  588 RMS= 0.82988E-03 Markov E=    -397.2090774     t=    64615.0
Qu      16941 E=     -393.2453707298 steps=  632 RMS= 0.90031E-03 Markov E=    -397.2090774     t=    64617.4
Qu      16942 E=     -388.7091303599 steps=  579 RMS= 0.80738E-03 Markov E=    -397.2090774     t=    64619.5
Qu      16943 E=     -397.2090685747 steps=  486 RMS= 0.92500E-03 Markov E=    -397.2090774     t=    64621.1
Qu      16944 E=     -391.1488607394 steps=  602 RMS= 0.87208E-03 Markov E=    -397.2090686     t=    64623.4
Qu      16945 E=     -397.2090909530 steps=  404 RMS= 0.98410E-03 Markov E=    -397.2090686     t=    64624.7
Qu      16946 E=     -393.4852756959 steps=  535 RMS= 0.73994E-03 Markov E=    -397.2090910     t=    64626.5
Qu      16947 E=     -391.4810894119 steps=  555 RMS= 0.87792E-03 Markov E=    -397.2090910     t=    64628.5
Qu      16948 E=     -391.4810459885 steps=  479 RMS= 0.99292E-03 Markov E=    -391.4810894     t=    64630.1
Qu      16949 E=     -391.4810911080 steps=  511 RMS= 0.88145E-03 Markov E=    -391.4810460     t=    64631.8
Qu      16950 E=     -378.8364027442 steps=  621 RMS= 0.82847E-03 Markov E=    -391.4810911     t=    64634.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      16951 E=     -391.4956932890 steps=  636 RMS= 0.91442E-03 Markov E=    -391.4810911     t=    64636.4
Qu      16952 E=     -391.1083538599 steps=  479 RMS= 0.74332E-03 Markov E=    -391.4956933     t=    64638.0
Qu      16953 E=     -387.7944560719 steps=  535 RMS= 0.85352E-03 Markov E=    -391.1083539     t=    64639.9
Qu      16954 E=     -371.8031321181 steps=  865 RMS= 0.75644E-03 Markov E=    -391.1083539     t=    64643.6
Qu      16955 E=     -374.7105789797 steps=  779 RMS= 0.93990E-03 Markov E=    -391.1083539     t=    64646.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   16956  did not converge
Qu      16956 E=  1671648.4874808630 steps= 6075 RMS= 0.56004E-01 Markov E=    -391.1083539     t=    64680.1
Qu      16957 E=     -378.5009767926 steps=  697 RMS= 0.97198E-03 Markov E=    -391.1083539     t=    64682.6
Qu      16958 E=     -388.5098421290 steps=  566 RMS= 0.72445E-03 Markov E=    -391.1083539     t=    64684.7
Qu      16959 E=     -370.8761948640 steps=  515 RMS= 0.73096E-03 Markov E=    -391.1083539     t=    64686.3
Qu      16960 E=     3296.7567573996 steps=  662 RMS= 0.99392E-03 Markov E=    -391.1083539     t=    64688.9
Qu      16961 E=     -387.7944782969 steps=  628 RMS= 0.76608E-03 Markov E=    -391.1083539     t=    64691.3
Qu      16962 E=     -376.1137679402 steps=  634 RMS= 0.73716E-03 Markov E=    -391.1083539     t=    64693.6
Qu      16963 E=     -383.9358885305 steps=  917 RMS= 0.95135E-03 Markov E=    -391.1083539     t=    64697.5
Qu      16964 E=     -361.9940915464 steps=  992 RMS= 0.68018E-03 Markov E=    -391.1083539     t=    64701.8
Qu      16965 E=     -388.8741404676 steps=  615 RMS= 0.75868E-03 Markov E=    -391.1083539     t=    64704.1
Qu      16966 E=     -388.3804239296 steps=  618 RMS= 0.79398E-03 Markov E=    -388.8741405     t=    64706.4
Qu      16967 E=     -389.4181080048 steps=  876 RMS= 0.81607E-03 Markov E=    -388.8741405     t=    64710.0
Qu      16968 E=     -390.0611668295 steps= 1008 RMS= 0.98016E-03 Markov E=    -389.4181080     t=    64714.4
Qu      16969 E=     -387.9558161750 steps=  422 RMS= 0.72569E-03 Markov E=    -390.0611668     t=    64715.7
Qu      16970 E=     -388.1129246836 steps=  737 RMS= 0.70931E-03 Markov E=    -390.0611668     t=    64718.6
Qu      16971 E=     -387.3795887890 steps=  479 RMS= 0.93346E-03 Markov E=    -390.0611668     t=    64720.1
Qu      16972 E=     -385.8389262019 steps=  558 RMS= 0.80539E-03 Markov E=    -390.0611668     t=    64722.0
Qu      16973 E=     -374.1598184762 steps=  666 RMS= 0.92970E-03 Markov E=    -390.0611668     t=    64724.6
Qu      16974 E=     -390.2780879823 steps=  943 RMS= 0.65852E-03 Markov E=    -390.0611668     t=    64728.6
Qu      16975 E=     2097.2224776183 steps=  818 RMS= 0.96539E-03 Markov E=    -390.2780880     t=    64731.9
Qu      16976 E=     -384.1980907688 steps=  544 RMS= 0.81879E-03 Markov E=    -390.2780880     t=    64733.8
Qu      16977 E=     -390.3627011973 steps=  695 RMS= 0.96456E-03 Markov E=    -390.2780880     t=    64736.6
Qu      16978 E=     -381.8177794147 steps=  516 RMS= 0.89334E-03 Markov E=    -390.3627012     t=    64738.3
Qu      16979 E=     -381.8282255354 steps=  711 RMS= 0.80733E-03 Markov E=    -390.3627012     t=    64741.1
Qu      16980 E=     -387.8139386444 steps=  634 RMS= 0.97800E-03 Markov E=    -390.3627012     t=    64743.5
WARNING - Quench   16981  did not converge
Qu      16981 E=  1166963.1741680290 steps=10000 RMS=  1.9689     Markov E=    -390.3627012     t=    64798.4
Qu      16982 E=     -392.1020021727 steps=  812 RMS= 0.92437E-03 Markov E=    -390.3627012     t=    64801.9
Qu      16983 E=     -386.0664546268 steps=  829 RMS= 0.75290E-03 Markov E=    -392.1020022     t=    64805.3
Qu      16984 E=     2110.1406186439 steps=  813 RMS= 0.85443E-03 Markov E=    -392.1020022     t=    64808.6
Qu      16985 E=     -390.4710357761 steps=  604 RMS= 0.91974E-03 Markov E=    -392.1020022     t=    64810.8
Qu      16986 E=     -384.5976308085 steps=  653 RMS= 0.95006E-03 Markov E=    -392.1020022     t=    64813.4
Qu      16987 E=     2149.9163214217 steps=  616 RMS= 0.62989E-03 Markov E=    -392.1020022     t=    64815.6
Qu      16988 E=     -385.3073476464 steps=  786 RMS= 0.42585E-03 Markov E=    -392.1020022     t=    64818.8
Qu      16989 E=     2121.8813136994 steps=  662 RMS= 0.88733E-03 Markov E=    -392.1020022     t=    64821.3
Qu      16990 E=     -374.5656679922 steps=  494 RMS= 0.91015E-03 Markov E=    -392.1020022     t=    64823.0
Qu      16991 E=     -387.5561428016 steps=  429 RMS= 0.84670E-03 Markov E=    -392.1020022     t=    64824.3
Qu      16992 E=     -389.0545669477 steps=  727 RMS= 0.73204E-03 Markov E=    -392.1020022     t=    64827.2
Qu      16993 E=     -392.6828793075 steps=  808 RMS= 0.78996E-03 Markov E=    -392.1020022     t=    64830.6
Qu      16994 E=     -389.9150307088 steps= 1100 RMS= 0.87890E-03 Markov E=    -392.6828793     t=    64835.5
Qu      16995 E=     -395.3026167868 steps=  379 RMS= 0.89365E-03 Markov E=    -392.6828793     t=    64836.6
Qu      16996 E=     -392.2135986170 steps=  524 RMS= 0.83843E-03 Markov E=    -395.3026168     t=    64838.5
Qu      16997 E=     -382.8289160336 steps=  980 RMS= 0.90958E-03 Markov E=    -395.3026168     t=    64842.8
Qu      16998 E=     -370.5255937718 steps=  494 RMS= 0.64734E-03 Markov E=    -395.3026168     t=    64844.4
Qu      16999 E=     -381.6249567663 steps=  975 RMS= 0.74661E-03 Markov E=    -395.3026168     t=    64848.7
Qu      17000 E=     -385.8717390256 steps=  701 RMS= 0.91013E-03 Markov E=    -395.3026168     t=    64851.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      17001 E=     -390.6046434567 steps=  518 RMS= 0.89850E-03 Markov E=    -395.3026168     t=    64853.3
Qu      17002 E=     -391.4054144626 steps=  440 RMS= 0.98399E-03 Markov E=    -395.3026168     t=    64854.7
Qu      17003 E=     3294.3444108126 steps=  494 RMS= 0.94373E-03 Markov E=    -395.3026168     t=    64856.4
Qu      17004 E=     -389.1802937118 steps=  534 RMS= 0.97601E-03 Markov E=    -395.3026168     t=    64858.3
Qu      17005 E=     -377.9459875838 steps=  530 RMS= 0.97251E-03 Markov E=    -395.3026168     t=    64860.2
Qu      17006 E=     -390.2257179710 steps=  401 RMS= 0.87605E-03 Markov E=    -395.3026168     t=    64861.4
Qu      17007 E=     -372.7311510736 steps=  642 RMS= 0.77320E-03 Markov E=    -395.3026168     t=    64863.7
Qu      17008 E=     -394.4485908176 steps=  451 RMS= 0.99900E-03 Markov E=    -395.3026168     t=    64865.2
Qu      17009 E=     -389.1271889583 steps=  602 RMS= 0.89358E-03 Markov E=    -394.4485908     t=    64867.4
Qu      17010 E=     -390.2483374219 steps=  699 RMS= 0.96060E-03 Markov E=    -394.4485908     t=    64870.1
Qu      17011 E=     -394.4485701881 steps=  404 RMS= 0.95650E-03 Markov E=    -394.4485908     t=    64871.3
Qu      17012 E=     -391.5262583807 steps=  587 RMS= 0.95755E-03 Markov E=    -394.4485702     t=    64873.5
Qu      17013 E=     2108.9452432552 steps= 1010 RMS= 0.87813E-03 Markov E=    -394.4485702     t=    64877.8
Qu      17014 E=     -394.4485283374 steps=  394 RMS= 0.85990E-03 Markov E=    -394.4485702     t=    64878.9
Qu      17015 E=     -385.2362541653 steps=  831 RMS= 0.91669E-03 Markov E=    -394.4485283     t=    64882.5
Qu      17016 E=     -390.6781155385 steps=  829 RMS= 0.88620E-03 Markov E=    -394.4485283     t=    64885.9
Qu      17017 E=     -380.8172879835 steps=  487 RMS= 0.79064E-03 Markov E=    -394.4485283     t=    64887.5
Qu      17018 E=     -376.6340604096 steps=  482 RMS= 0.58925E-03 Markov E=    -394.4485283     t=    64889.1
Qu      17019 E=     -385.4619415043 steps=  732 RMS= 0.61783E-03 Markov E=    -394.4485283     t=    64892.2
Qu      17020 E=     -390.7293051209 steps=  793 RMS= 0.99309E-03 Markov E=    -394.4485283     t=    64895.5
Qu      17021 E=     -393.1318244589 steps=  465 RMS= 0.92855E-03 Markov E=    -394.4485283     t=    64897.0
Qu      17022 E=     -387.8599955711 steps=  456 RMS= 0.95198E-03 Markov E=    -393.1318245     t=    64898.5
WARNING - Quench   17023  did not converge
Qu      17023 E=  1808455.7567226080 steps=10000 RMS= 0.50368     Markov E=    -393.1318245     t=    64949.4
Qu      17024 E=     -375.9405906807 steps=  911 RMS= 0.69508E-03 Markov E=    -393.1318245     t=    64952.6
Qu      17025 E=     -391.1025260977 steps=  531 RMS= 0.93078E-03 Markov E=    -393.1318245     t=    64954.3
Qu      17026 E=     -393.2005447048 steps=  768 RMS= 0.97604E-03 Markov E=    -393.1318245     t=    64957.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17027  did not converge
Qu      17027 E=   389713.7953749406 steps= 9814 RMS= 0.17843E-01 Markov E=    -393.2005447     t=    65001.4
Qu      17028 E=     -394.0466038163 steps=  844 RMS= 0.83737E-03 Markov E=    -393.2005447     t=    65004.4
Qu      17029 E=     -383.0850746695 steps=  451 RMS= 0.98785E-03 Markov E=    -394.0466038     t=    65005.7
Qu      17030 E=     -391.2261745484 steps= 1030 RMS= 0.58255E-03 Markov E=    -394.0466038     t=    65009.5
Qu      17031 E=     -391.0221872767 steps=  459 RMS= 0.99748E-03 Markov E=    -391.2261745     t=    65010.8
Qu      17032 E=     -395.5818286259 steps=  480 RMS= 0.72037E-03 Markov E=    -391.0221873     t=    65012.2
Qu      17033 E=     -388.0339184874 steps=  614 RMS= 0.88599E-03 Markov E=    -395.5818286     t=    65014.1
Qu      17034 E=     -397.4457141386 steps=  432 RMS= 0.94132E-03 Markov E=    -395.5818286     t=    65015.3
Qu      17035 E=     -397.4457266816 steps=  377 RMS= 0.83874E-03 Markov E=    -397.4457141     t=    65016.3
Qu      17036 E=     -394.5477222525 steps=  450 RMS= 0.69733E-03 Markov E=    -397.4457267     t=    65017.6
Qu      17037 E=     -398.9755626824 steps=  422 RMS= 0.84425E-03 Markov E=    -394.5477223     t=    65018.8
Qu      17038 E=     -403.2734007309 steps=  546 RMS= 0.97578E-03 Markov E=    -398.9755627     t=    65020.4
Qu      17039 E=     -386.1315631094 steps=  894 RMS= 0.81385E-03 Markov E=    -403.2734007     t=    65023.6
Qu      17040 E=     -373.6776695718 steps= 1111 RMS= 0.88189E-03 Markov E=    -403.2734007     t=    65027.8
Qu      17041 E=     -357.3340358842 steps=  734 RMS= 0.91706E-03 Markov E=    -403.2734007     t=    65030.3
Qu      17042 E=     -401.5625968048 steps=  462 RMS= 0.76722E-03 Markov E=    -403.2734007     t=    65031.7
Qu      17043 E=     -398.6896736631 steps=  484 RMS= 0.94051E-03 Markov E=    -403.2734007     t=    65033.1
Qu      17044 E=     -399.2611132598 steps=  502 RMS= 0.78882E-03 Markov E=    -403.2734007     t=    65034.5
Qu      17045 E=     -394.6085588521 steps=  505 RMS= 0.67221E-03 Markov E=    -403.2734007     t=    65036.0
Qu      17046 E=     -400.4216968441 steps=  397 RMS= 0.87126E-03 Markov E=    -403.2734007     t=    65037.1
Qu      17047 E=     -399.3568360896 steps=  318 RMS= 0.96485E-03 Markov E=    -403.2734007     t=    65037.9
Qu      17048 E=     -387.1664017818 steps=  619 RMS= 0.75142E-03 Markov E=    -403.2734007     t=    65039.9
Qu      17049 E=     -403.5429274313 steps=  333 RMS= 0.62040E-03 Markov E=    -403.2734007     t=    65040.8
Qu      17050 E=     -392.1477513749 steps=  708 RMS= 0.95270E-03 Markov E=    -403.5429274     t=    65043.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      17051 E=     -391.3819371044 steps=  499 RMS= 0.90358E-03 Markov E=    -403.5429274     t=    65044.6
Qu      17052 E=     -403.5428419953 steps=  445 RMS= 0.98752E-03 Markov E=    -403.5429274     t=    65045.8
Qu      17053 E=     -401.4596739136 steps=  443 RMS= 0.93276E-03 Markov E=    -403.5428420     t=    65047.1
Qu      17054 E=     -353.7439089259 steps=  896 RMS= 0.85299E-03 Markov E=    -403.5428420     t=    65050.3
Qu      17055 E=     -401.5626072834 steps=  402 RMS= 0.99090E-03 Markov E=    -403.5428420     t=    65051.3
Qu      17056 E=     -403.5429030501 steps=  398 RMS= 0.92138E-03 Markov E=    -403.5428420     t=    65052.4
Qu      17057 E=     -402.7035530339 steps=  732 RMS= 0.67059E-03 Markov E=    -403.5429031     t=    65054.9
Qu      17058 E=     -389.6688952718 steps=  793 RMS= 0.63891E-03 Markov E=    -403.5429031     t=    65057.7
Qu      17059 E=     -403.5428883172 steps=  351 RMS= 0.80855E-03 Markov E=    -403.5429031     t=    65058.6
Qu      17060 E=     -401.4597270896 steps=  534 RMS= 0.80257E-03 Markov E=    -403.5428883     t=    65060.3
Qu      17061 E=     -394.8130049615 steps=  546 RMS= 0.92554E-03 Markov E=    -403.5428883     t=    65062.0
Qu      17062 E=     -396.9586322582 steps=  673 RMS= 0.79897E-03 Markov E=    -403.5428883     t=    65064.2
Qu      17063 E=     -387.5857541241 steps=  717 RMS= 0.93024E-03 Markov E=    -403.5428883     t=    65066.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17064  did not converge
Qu      17064 E=   566007.1256597234 steps=  262 RMS=  114.50     Markov E=    -403.5428883     t=    65068.1
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      17065 E=     -398.4124167076 steps=  500 RMS= 0.93406E-03 Markov E=    -403.5428883     t=    65069.5
Qu      17066 E=     -403.5467133070 steps=  588 RMS= 0.94384E-03 Markov E=    -403.5428883     t=    65071.4
Qu      17067 E=     -387.8003787197 steps=  533 RMS= 0.88260E-03 Markov E=    -403.5467133     t=    65073.0
Qu      17068 E=     -393.9969318551 steps=  637 RMS= 0.77424E-03 Markov E=    -403.5467133     t=    65075.0
Qu      17069 E=     -396.7610712650 steps=  505 RMS= 0.96765E-03 Markov E=    -403.5467133     t=    65076.5
Qu      17070 E=     -391.2249673948 steps=  569 RMS= 0.68995E-03 Markov E=    -403.5467133     t=    65078.3
Qu      17071 E=     -398.2619899584 steps=  450 RMS= 0.99954E-03 Markov E=    -403.5467133     t=    65079.5
Qu      17072 E=     -395.3453808374 steps=  445 RMS= 0.90151E-03 Markov E=    -403.5467133     t=    65080.8
Qu      17073 E=     -399.5968486734 steps=  511 RMS= 0.88381E-03 Markov E=    -403.5467133     t=    65082.3
Qu      17074 E=     -398.5987385476 steps=  481 RMS= 0.85197E-03 Markov E=    -399.5968487     t=    65083.7
Qu      17075 E=     -399.6416005903 steps=  515 RMS= 0.98080E-03 Markov E=    -398.5987385     t=    65085.3
Qu      17076 E=     -385.0703998085 steps=  615 RMS= 0.79937E-03 Markov E=    -399.6416006     t=    65087.2
Qu      17077 E=     -397.9864015380 steps=  472 RMS= 0.99435E-03 Markov E=    -399.6416006     t=    65088.6
Qu      17078 E=   146752.5242521257 steps= 5298 RMS= 0.68112E-03 Markov E=    -397.9864015     t=    65111.8
Qu      17079 E=     -394.9018349532 steps=  627 RMS= 0.88610E-03 Markov E=    -397.9864015     t=    65113.8
Qu      17080 E=     -394.8006587653 steps=  447 RMS= 0.87699E-03 Markov E=    -397.9864015     t=    65115.1
Qu      17081 E=     -397.0609535790 steps=  741 RMS= 0.78137E-03 Markov E=    -397.9864015     t=    65117.6
Qu      17082 E=     -387.0820820614 steps=  810 RMS= 0.54912E-03 Markov E=    -397.9864015     t=    65120.3
Qu      17083 E=     -397.9863003835 steps=  349 RMS= 0.88610E-03 Markov E=    -397.9864015     t=    65121.2
Qu      17084 E=     5787.5251216671 steps=  751 RMS= 0.61468E-03 Markov E=    -397.9863004     t=    65123.8
WARNING - Quench   17085  did not converge
Qu      17085 E=   969674.1816871711 steps=10000 RMS=  5.1397     Markov E=    -397.9863004     t=    65167.5
Qu      17086 E=     -389.8368238664 steps=  696 RMS= 0.87217E-03 Markov E=    -397.9863004     t=    65169.9
Qu      17087 E=     -391.8687724258 steps=  560 RMS= 0.93780E-03 Markov E=    -397.9863004     t=    65171.6
Qu      17088 E=     -394.8006664373 steps=  409 RMS= 0.98846E-03 Markov E=    -397.9863004     t=    65172.7
Qu      17089 E=     -393.4013759416 steps=  476 RMS= 0.98674E-03 Markov E=    -397.9863004     t=    65174.1
Qu      17090 E=     -400.5440803955 steps=  501 RMS= 0.79131E-03 Markov E=    -397.9863004     t=    65175.6
Qu      17091 E=     -389.6959050545 steps=  369 RMS= 0.76282E-03 Markov E=    -400.5440804     t=    65176.5
Qu      17092 E=     -399.0206315785 steps=  411 RMS= 0.79713E-03 Markov E=    -400.5440804     t=    65177.6
Qu      17093 E=     -399.0206473449 steps=  406 RMS= 0.84943E-03 Markov E=    -399.0206316     t=    65178.7
Qu      17094 E=     -392.5010196011 steps=  712 RMS= 0.96754E-03 Markov E=    -399.0206473     t=    65181.1
Qu      17095 E=     -399.6518544273 steps=  988 RMS= 0.75175E-03 Markov E=    -399.0206473     t=    65184.7
Qu      17096 E=     -399.6518813081 steps=  445 RMS= 0.94601E-03 Markov E=    -399.6518544     t=    65185.9
Qu      17097 E=     -398.0136238877 steps=  837 RMS= 0.69577E-03 Markov E=    -399.6518813     t=    65188.8
Qu      17098 E=     -397.4604696338 steps=  986 RMS= 0.67528E-03 Markov E=    -399.6518813     t=    65192.2
Qu      17099 E=     -399.6518623721 steps=  393 RMS= 0.96261E-03 Markov E=    -399.6518813     t=    65193.2
Qu      17100 E=     -399.6518634222 steps=  428 RMS= 0.98106E-03 Markov E=    -399.6518624     t=    65194.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      17101 E=     -391.2993485985 steps=  701 RMS= 0.87769E-03 Markov E=    -399.6518634     t=    65196.7
Qu      17102 E=     -391.2924694536 steps=  712 RMS= 0.99792E-03 Markov E=    -399.6518634     t=    65199.0
Qu      17103 E=     -383.5060395226 steps=  627 RMS= 0.83079E-03 Markov E=    -399.6518634     t=    65201.0
Qu      17104 E=     -396.7451996150 steps=  675 RMS= 0.84837E-03 Markov E=    -399.6518634     t=    65203.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17105  did not converge
Qu      17105 E=  1073911.9585385950 steps= 6653 RMS= 0.23925E-01 Markov E=    -399.6518634     t=    65232.6
Qu      17106 E=     -399.6518291237 steps=  344 RMS= 0.97686E-03 Markov E=    -399.6518634     t=    65233.4
Qu      17107 E=     -385.4853068411 steps=  576 RMS= 0.84079E-03 Markov E=    -399.6518291     t=    65235.1
Qu      17108 E=     -387.9695912423 steps=  656 RMS= 0.96470E-03 Markov E=    -399.6518291     t=    65237.3
Qu      17109 E=     -399.6518739436 steps=  368 RMS= 0.75961E-03 Markov E=    -399.6518291     t=    65238.2
Qu      17110 E=     -391.5681976192 steps=  677 RMS= 0.78373E-03 Markov E=    -399.6518739     t=    65240.4
Qu      17111 E=     -395.6883942008 steps=  572 RMS= 0.84644E-03 Markov E=    -399.6518739     t=    65242.2
Qu      17112 E=     -392.8203757353 steps=  620 RMS= 0.90942E-03 Markov E=    -399.6518739     t=    65244.2
Qu      17113 E=     -399.6518831713 steps=  537 RMS= 0.91241E-03 Markov E=    -399.6518739     t=    65245.8
Qu      17114 E=     -395.3519219533 steps=  580 RMS= 0.69724E-03 Markov E=    -399.6518832     t=    65247.6
Qu      17115 E=     1407.3618697614 steps=  840 RMS= 0.90848E-03 Markov E=    -399.6518832     t=    65250.5
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      17116 E=     -399.6518729318 steps=  917 RMS= 0.99676E-03 Markov E=    -399.6518832     t=    65253.7
Qu      17117 E=     -390.0842652129 steps=  426 RMS= 0.97579E-03 Markov E=    -399.6518729     t=    65254.9
Qu      17118 E=     -399.6518668523 steps=  395 RMS= 0.87342E-03 Markov E=    -399.6518729     t=    65255.9
Qu      17119 E=     -383.6164935872 steps=  620 RMS= 0.95410E-03 Markov E=    -399.6518669     t=    65257.9
Qu      17120 E=     -399.6517934621 steps=  670 RMS= 0.83177E-03 Markov E=    -399.6518669     t=    65260.1
Qu      17121 E=     -390.8877727684 steps=  965 RMS= 0.97104E-03 Markov E=    -399.6517935     t=    65263.6
Qu      17122 E=     -378.7681483416 steps=  862 RMS= 0.84348E-03 Markov E=    -399.6517935     t=    65266.5
Qu      17123 E=     -390.0843093286 steps=  563 RMS= 0.49385E-03 Markov E=    -399.6517935     t=    65268.2
Qu      17124 E=     -389.8371252119 steps=  835 RMS= 0.79254E-03 Markov E=    -399.6517935     t=    65271.1
Qu      17125 E=     -399.6518758048 steps=  659 RMS= 0.57325E-03 Markov E=    -399.6517935     t=    65273.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17126  did not converge
Qu      17126 E=   413677.2676289008 steps= 9346 RMS= 0.29560E-02 Markov E=    -399.6518758     t=    65313.0
Qu      17127 E=     -399.6701832267 steps=  682 RMS= 0.77492E-03 Markov E=    -399.6518758     t=    65315.2
Qu      17128 E=     -394.8094413552 steps=  431 RMS= 0.88377E-03 Markov E=    -399.6701832     t=    65316.4
Qu      17129 E=     -399.6518666188 steps=  465 RMS= 0.76783E-03 Markov E=    -399.6701832     t=    65317.7
Qu      17130 E=     -399.6518595555 steps=  398 RMS= 0.81759E-03 Markov E=    -399.6518666     t=    65318.7
Qu      17131 E=     -390.0450902807 steps=  711 RMS= 0.71552E-03 Markov E=    -399.6518596     t=    65321.0
Qu      17132 E=     -399.6518744338 steps=  434 RMS= 0.96019E-03 Markov E=    -399.6518596     t=    65322.2
Qu      17133 E=     -389.8644841022 steps=  752 RMS= 0.89048E-03 Markov E=    -399.6518744     t=    65324.8
Qu      17134 E=     -384.3282253437 steps=  772 RMS= 0.92216E-03 Markov E=    -399.6518744     t=    65327.3
Qu      17135 E=     -395.5379478913 steps=  426 RMS= 0.92523E-03 Markov E=    -399.6518744     t=    65328.4
Qu      17136 E=     -385.4575486073 steps=  746 RMS= 0.70840E-03 Markov E=    -399.6518744     t=    65330.9
Qu      17137 E=     -393.4134746808 steps=  631 RMS= 0.89517E-03 Markov E=    -399.6518744     t=    65332.9
Qu      17138 E=     -383.0611510428 steps=  787 RMS= 0.84095E-03 Markov E=    -399.6518744     t=    65335.5
Qu      17139 E=     -397.8308914083 steps=  658 RMS= 0.82825E-03 Markov E=    -399.6518744     t=    65337.7
Qu      17140 E=     -398.2472908549 steps=  426 RMS= 0.90493E-03 Markov E=    -399.6518744     t=    65338.9
Qu      17141 E=     -394.1366177492 steps=  551 RMS= 0.98905E-03 Markov E=    -399.6518744     t=    65340.6
Qu      17142 E=     -397.4712272129 steps=  394 RMS= 0.75418E-03 Markov E=    -399.6518744     t=    65341.6
Qu      17143 E=     -393.5324925393 steps=  614 RMS= 0.89857E-03 Markov E=    -397.4712272     t=    65343.5
Qu      17144 E=     -391.9685214958 steps=  645 RMS= 0.97913E-03 Markov E=    -397.4712272     t=    65345.6
Qu      17145 E=     -397.4711791859 steps=  596 RMS= 0.97510E-03 Markov E=    -397.4712272     t=    65347.4
Qu      17146 E=     -399.6518615429 steps=  440 RMS= 0.94960E-03 Markov E=    -397.4711792     t=    65348.6
Qu      17147 E=     -390.3687564730 steps=  843 RMS= 0.61829E-03 Markov E=    -399.6518615     t=    65351.5
Qu      17148 E=     -398.6749532591 steps=  698 RMS= 0.65765E-03 Markov E=    -399.6518615     t=    65353.8
Qu      17149 E=     -383.1675351514 steps=  692 RMS= 0.91194E-03 Markov E=    -399.6518615     t=    65356.1
Qu      17150 E=     -397.4712145684 steps=  515 RMS= 0.81590E-03 Markov E=    -399.6518615     t=    65357.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      17151 E=     -397.4100322899 steps=  393 RMS= 0.97077E-03 Markov E=    -397.4712146     t=    65358.7
Qu      17152 E=     -392.5048522309 steps=  620 RMS= 0.94968E-03 Markov E=    -397.4100323     t=    65360.6
Qu      17153 E=     -394.0047890472 steps=  390 RMS= 0.85864E-03 Markov E=    -397.4100323     t=    65361.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17154  did not converge
Qu      17154 E=   552101.5302335195 steps= 6562 RMS= 0.10168E-01 Markov E=    -397.4100323     t=    65390.7
Qu      17155 E=     -396.6153566525 steps=  393 RMS= 0.75560E-03 Markov E=    -397.4100323     t=    65391.8
Qu      17156 E=     -397.2907691330 steps=  454 RMS= 0.97927E-03 Markov E=    -397.4100323     t=    65393.0
Qu      17157 E=     -395.7071950977 steps=  566 RMS= 0.96788E-03 Markov E=    -397.2907691     t=    65394.8
Qu      17158 E=     -390.6138659636 steps=  624 RMS= 0.86574E-03 Markov E=    -397.2907691     t=    65396.8
Qu      17159 E=     -397.7649038568 steps=  476 RMS= 0.91964E-03 Markov E=    -397.2907691     t=    65398.1
Qu      17160 E=     -397.7648909038 steps=  369 RMS= 0.80392E-03 Markov E=    -397.7649039     t=    65399.1
Qu      17161 E=     -391.9278366363 steps=  368 RMS= 0.95415E-03 Markov E=    -397.7648909     t=    65400.0
Qu      17162 E=     -386.8088500636 steps=  602 RMS= 0.95635E-03 Markov E=    -397.7648909     t=    65401.9
Qu      17163 E=     -397.7648708818 steps=  349 RMS= 0.95460E-03 Markov E=    -397.7648909     t=    65402.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17164  did not converge
Qu      17164 E=   991203.1008286730 steps= 6485 RMS= 0.10415E-01 Markov E=    -397.7648709     t=    65432.0
Qu      17165 E=     -397.7648842155 steps=  396 RMS= 0.98775E-03 Markov E=    -397.7648709     t=    65433.0
Qu      17166 E=     -397.7648682906 steps=  385 RMS= 0.96519E-03 Markov E=    -397.7648842     t=    65434.0
Qu      17167 E=     -397.9582476578 steps=  728 RMS= 0.92762E-03 Markov E=    -397.7648683     t=    65436.4
Qu      17168 E=     -396.4851297178 steps=  455 RMS= 0.83943E-03 Markov E=    -397.9582477     t=    65437.7
Qu      17169 E=     -385.7046979045 steps=  843 RMS= 0.88656E-03 Markov E=    -396.4851297     t=    65440.6
Qu      17170 E=     -394.0478704413 steps=  744 RMS= 0.79376E-03 Markov E=    -396.4851297     t=    65443.1
Qu      17171 E=     -385.5492365551 steps=  604 RMS= 0.81539E-03 Markov E=    -396.4851297     t=    65445.0
Qu      17172 E=     -398.4285021076 steps=  684 RMS= 0.90090E-03 Markov E=    -396.4851297     t=    65447.3
Qu      17173 E=     -389.0757014386 steps=  537 RMS= 0.82096E-03 Markov E=    -398.4285021     t=    65449.0
Qu      17174 E=     -388.8159486064 steps=  893 RMS= 0.90268E-03 Markov E=    -398.4285021     t=    65452.2
Qu      17175 E=     1401.5966372591 steps=  642 RMS= 0.77779E-03 Markov E=    -398.4285021     t=    65454.2
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      17176 E=     -400.0617068441 steps=  511 RMS= 0.66510E-03 Markov E=    -398.4285021     t=    65455.8
Qu      17177 E=     -400.0616912587 steps=  765 RMS= 0.61424E-03 Markov E=    -400.0617068     t=    65458.4
Qu      17178 E=     -384.2919632590 steps=  635 RMS= 0.89670E-03 Markov E=    -400.0616913     t=    65460.4
Qu      17179 E=     -393.6540168581 steps=  433 RMS= 0.97590E-03 Markov E=    -400.0616913     t=    65461.6
Qu      17180 E=     -396.5671315035 steps=  497 RMS= 0.95712E-03 Markov E=    -400.0616913     t=    65463.0
Qu      17181 E=     -399.1986792045 steps=  458 RMS= 0.84634E-03 Markov E=    -400.0616913     t=    65464.3
Qu      17182 E=     -399.1989208710 steps=  421 RMS= 0.94934E-03 Markov E=    -399.1986792     t=    65465.5
Qu      17183 E=     -399.1989690709 steps=  497 RMS= 0.97368E-03 Markov E=    -399.1989209     t=    65467.0
Qu      17184 E=     -390.4313050988 steps=  387 RMS= 0.86689E-03 Markov E=    -399.1989691     t=    65468.0
Qu      17185 E=     -392.0662831881 steps=  608 RMS= 0.69215E-03 Markov E=    -399.1989691     t=    65469.9
Qu      17186 E=     -386.2052885488 steps=  479 RMS= 0.99212E-03 Markov E=    -399.1989691     t=    65471.3
Qu      17187 E=     -393.6540259731 steps=  401 RMS= 0.80758E-03 Markov E=    -399.1989691     t=    65472.3
Qu      17188 E=     -394.0297758527 steps=  614 RMS= 0.87041E-03 Markov E=    -399.1989691     t=    65474.3
Qu      17189 E=     3288.3232799113 steps=  494 RMS= 0.86585E-03 Markov E=    -399.1989691     t=    65475.8
Qu      17190 E=     -393.0413995417 steps=  398 RMS= 0.79780E-03 Markov E=    -399.1989691     t=    65476.8
Qu      17191 E=     -389.5199071390 steps=  856 RMS= 0.63886E-03 Markov E=    -399.1989691     t=    65479.8
Qu      17192 E=     -392.3473022844 steps=  623 RMS= 0.89948E-03 Markov E=    -399.1989691     t=    65481.9
Qu      17193 E=     -387.5225526504 steps=  615 RMS= 0.76776E-03 Markov E=    -399.1989691     t=    65483.9
Qu      17194 E=     -389.9490553897 steps=  495 RMS= 0.91100E-03 Markov E=    -399.1989691     t=    65485.3
Qu      17195 E=     -392.6935205441 steps=  682 RMS= 0.78875E-03 Markov E=    -399.1989691     t=    65487.6
Qu      17196 E=     -398.8734342887 steps=  730 RMS= 0.64142E-03 Markov E=    -399.1989691     t=    65490.0
Qu      17197 E=     -382.1764176665 steps=  910 RMS= 0.85399E-03 Markov E=    -399.1989691     t=    65493.1
Qu      17198 E=     -387.7531570358 steps=  569 RMS= 0.95327E-03 Markov E=    -399.1989691     t=    65494.9
Qu      17199 E=     -393.1319833620 steps=  476 RMS= 0.90179E-03 Markov E=    -399.1989691     t=    65496.3
Qu      17200 E=     -391.9203991856 steps=  683 RMS= 0.78986E-03 Markov E=    -399.1989691     t=    65498.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      17201 E=     -399.8612426351 steps=  490 RMS= 0.92222E-03 Markov E=    -399.1989691     t=    65500.1
Qu      17202 E=     -397.1504452135 steps=  422 RMS= 0.94245E-03 Markov E=    -399.8612426     t=    65501.3
Qu      17203 E=     -399.1987169520 steps=  688 RMS= 0.91402E-03 Markov E=    -397.1504452     t=    65503.5
Qu      17204 E=     -387.0766057840 steps=  472 RMS= 0.76364E-03 Markov E=    -399.1987170     t=    65504.9
Qu      17205 E=     -396.3257581277 steps=  414 RMS= 0.82120E-03 Markov E=    -399.1987170     t=    65506.0
Qu      17206 E=     -397.7269871790 steps=  553 RMS= 0.96169E-03 Markov E=    -399.1987170     t=    65507.8
Qu      17207 E=     -388.6040717399 steps=  641 RMS= 0.93920E-03 Markov E=    -397.7269872     t=    65509.9
Qu      17208 E=     -376.9561432180 steps=  613 RMS= 0.99649E-03 Markov E=    -397.7269872     t=    65512.0
Qu      17209 E=     -398.4943468144 steps=  542 RMS= 0.92396E-03 Markov E=    -397.7269872     t=    65513.6
Qu      17210 E=     -394.4636371834 steps=  505 RMS= 0.90314E-03 Markov E=    -398.4943468     t=    65515.1
Qu      17211 E=     -394.6590952312 steps=  779 RMS= 0.92333E-03 Markov E=    -398.4943468     t=    65517.9
Qu      17212 E=     -386.7097333525 steps=  747 RMS= 0.82816E-03 Markov E=    -398.4943468     t=    65520.4
Qu      17213 E=     -396.6704255157 steps=  446 RMS= 0.96438E-03 Markov E=    -398.4943468     t=    65521.7
Qu      17214 E=     -391.2865437545 steps=  483 RMS= 0.89095E-03 Markov E=    -398.4943468     t=    65523.1
Qu      17215 E=     -383.6615445012 steps=  661 RMS= 0.99480E-03 Markov E=    -398.4943468     t=    65525.3
Qu      17216 E=     -389.8178776419 steps= 1073 RMS= 0.79785E-03 Markov E=    -398.4943468     t=    65529.1
Qu      17217 E=     -398.9395840658 steps=  520 RMS= 0.93380E-03 Markov E=    -398.4943468     t=    65530.7
Qu      17218 E=     -398.9395866378 steps=  377 RMS= 0.85058E-03 Markov E=    -398.9395841     t=    65531.7
Qu      17219 E=     -398.0491286086 steps=  480 RMS= 0.86315E-03 Markov E=    -398.9395866     t=    65533.2
Qu      17220 E=     3310.8828627464 steps=  514 RMS= 0.99870E-03 Markov E=    -398.9395866     t=    65534.7
Qu      17221 E=     -396.1586460316 steps=  529 RMS= 0.91019E-03 Markov E=    -398.9395866     t=    65536.4
Qu      17222 E=     -399.4826586689 steps=  418 RMS= 0.92435E-03 Markov E=    -396.1586460     t=    65537.5
Qu      17223 E=     -400.9795033525 steps=  852 RMS= 0.72513E-03 Markov E=    -399.4826587     t=    65540.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17224  did not converge
Qu      17224 E=   430557.9746164189 steps= 5429 RMS= 0.70096E-02 Markov E=    -400.9795034     t=    65564.6
Qu      17225 E=     -393.0974555254 steps=  490 RMS= 0.77163E-03 Markov E=    -400.9795034     t=    65566.0
Qu      17226 E=     -393.6584395181 steps=  603 RMS= 0.84211E-03 Markov E=    -400.9795034     t=    65567.9
Qu      17227 E=     -370.4869623643 steps=  815 RMS= 0.75096E-03 Markov E=    -400.9795034     t=    65570.8
Qu      17228 E=     -393.1603782011 steps=  723 RMS= 0.95317E-03 Markov E=    -400.9795034     t=    65573.3
Qu      17229 E=     -388.8813753689 steps=  669 RMS= 0.96440E-03 Markov E=    -400.9795034     t=    65575.5
Qu      17230 E=     -401.7873269690 steps=  753 RMS= 0.90435E-03 Markov E=    -400.9795034     t=    65578.2
Qu      17231 E=   149978.6326223383 steps= 4124 RMS= 0.97766E-03 Markov E=    -401.7873270     t=    65595.9
Qu      17232 E=     -401.7843360966 steps=  449 RMS= 0.89320E-03 Markov E=    -401.7873270     t=    65597.1
Qu      17233 E=     -396.8529937517 steps=  564 RMS= 0.84432E-03 Markov E=    -401.7843361     t=    65598.9
Qu      17234 E=     -403.1555071711 steps=  464 RMS= 0.99546E-03 Markov E=    -401.7843361     t=    65600.2
Qu      17235 E=     -395.9984343907 steps=  742 RMS= 0.75973E-03 Markov E=    -403.1555072     t=    65602.7
Qu      17236 E=     -401.5119902220 steps=  618 RMS= 0.86013E-03 Markov E=    -403.1555072     t=    65604.8
Qu      17237 E=     -403.1554920846 steps=  434 RMS= 0.96853E-03 Markov E=    -403.1555072     t=    65606.0
Qu      17238 E=     -395.5487600032 steps=  435 RMS= 0.95792E-03 Markov E=    -403.1554921     t=    65607.2
Qu      17239 E=     -399.4006604681 steps=  428 RMS= 0.86307E-03 Markov E=    -403.1554921     t=    65608.4
Qu      17240 E=     -403.1555234800 steps=  647 RMS= 0.97860E-03 Markov E=    -403.1554921     t=    65610.5
Qu      17241 E=     -403.1555198903 steps=  419 RMS= 0.79612E-03 Markov E=    -403.1555235     t=    65611.6
Qu      17242 E=     -392.0810846598 steps=  771 RMS= 0.97884E-03 Markov E=    -403.1555199     t=    65614.3
Qu      17243 E=     -391.1518287133 steps=  641 RMS= 0.90067E-03 Markov E=    -403.1555199     t=    65616.4
Qu      17244 E=     -400.3221082266 steps=  455 RMS= 0.82259E-03 Markov E=    -403.1555199     t=    65617.6
Qu      17245 E=     -380.5568635300 steps=  664 RMS= 0.84240E-03 Markov E=    -403.1555199     t=    65619.8
Qu      17246 E=     -390.8521126767 steps=  591 RMS= 0.99461E-03 Markov E=    -403.1555199     t=    65621.7
Qu      17247 E=     -393.7775262722 steps=  449 RMS= 0.89917E-03 Markov E=    -403.1555199     t=    65623.0
Qu      17248 E=     -392.5687405041 steps=  622 RMS= 0.91980E-03 Markov E=    -403.1555199     t=    65625.0
Qu      17249 E=     -395.9985024623 steps=  573 RMS= 0.96120E-03 Markov E=    -403.1555199     t=    65626.8
Qu      17250 E=     -400.3220180607 steps=  365 RMS= 0.98302E-03 Markov E=    -403.1555199     t=    65627.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      17251 E=     -400.3221487196 steps=  602 RMS= 0.94379E-03 Markov E=    -403.1555199     t=    65629.6
Qu      17252 E=     2117.8674719454 steps=  734 RMS= 0.85877E-03 Markov E=    -403.1555199     t=    65632.0
Qu      17253 E=     -397.9643388197 steps=  646 RMS= 0.98425E-03 Markov E=    -403.1555199     t=    65634.2
Qu      17254 E=     -400.3220953185 steps=  505 RMS= 0.73902E-03 Markov E=    -403.1555199     t=    65635.7
Qu      17255 E=     -401.6630664030 steps=  816 RMS= 0.52843E-03 Markov E=    -400.3220953     t=    65638.5
Qu      17256 E=     -395.2448182585 steps=  455 RMS= 0.89141E-03 Markov E=    -401.6630664     t=    65639.8
Qu      17257 E=     -388.7176570051 steps=  642 RMS= 0.97745E-03 Markov E=    -401.6630664     t=    65641.9
Qu      17258 E=     -383.0133204792 steps=  587 RMS= 0.98981E-03 Markov E=    -401.6630664     t=    65643.7
Qu      17259 E=     -395.6283281093 steps=  553 RMS= 0.91710E-03 Markov E=    -401.6630664     t=    65645.4
Qu      17260 E=     -382.9851178092 steps=  647 RMS= 0.67018E-03 Markov E=    -401.6630664     t=    65647.5
Qu      17261 E=     -400.8468810563 steps=  363 RMS= 0.95051E-03 Markov E=    -401.6630664     t=    65648.4
WARNING - Quench   17262  did not converge
Qu      17262 E=   419498.7780982238 steps=10000 RMS= 0.33804E-01 Markov E=    -400.8468811     t=    65692.7
Qu      17263 E=     -400.7431442782 steps=  434 RMS= 0.93960E-03 Markov E=    -400.8468811     t=    65693.9
Qu      17264 E=     -396.8216114881 steps=  672 RMS= 0.80165E-03 Markov E=    -400.7431443     t=    65696.1
Qu      17265 E=     -391.7464523958 steps=  533 RMS= 0.96349E-03 Markov E=    -400.7431443     t=    65697.7
Qu      17266 E=     -398.4332546172 steps=  502 RMS= 0.95236E-03 Markov E=    -400.7431443     t=    65699.3
Qu      17267 E=     -399.3856938536 steps=  959 RMS= 0.75305E-03 Markov E=    -400.7431443     t=    65702.7
Qu      17268 E=     -394.8158522577 steps=  590 RMS= 0.91287E-03 Markov E=    -399.3856939     t=    65704.6
Qu      17269 E=     -391.7809747607 steps=  671 RMS= 0.61572E-03 Markov E=    -399.3856939     t=    65706.7
Qu      17270 E=     -383.0325790561 steps=  685 RMS= 0.84113E-03 Markov E=    -399.3856939     t=    65709.0
Qu      17271 E=     -392.3803843774 steps=  789 RMS= 0.96611E-03 Markov E=    -399.3856939     t=    65711.7
Qu      17272 E=     -395.3003546809 steps=  396 RMS= 0.74164E-03 Markov E=    -399.3856939     t=    65712.7
Qu      17273 E=     -393.2683231981 steps=  497 RMS= 0.78703E-03 Markov E=    -399.3856939     t=    65714.2
Qu      17274 E=     -391.3512436646 steps=  690 RMS= 0.95860E-03 Markov E=    -399.3856939     t=    65716.6
Qu      17275 E=     -399.4210211903 steps=  459 RMS= 0.98442E-03 Markov E=    -399.3856939     t=    65717.9
Qu      17276 E=     -401.9670329969 steps=  454 RMS= 0.95886E-03 Markov E=    -399.4210212     t=    65719.2
Qu      17277 E=     -397.7219154825 steps=  709 RMS= 0.94281E-03 Markov E=    -401.9670330     t=    65721.6
Qu      17278 E=     -400.7431246643 steps=  543 RMS= 0.99839E-03 Markov E=    -401.9670330     t=    65723.3
Qu      17279 E=     -401.9670237248 steps=  354 RMS= 0.99189E-03 Markov E=    -401.9670330     t=    65724.2
Qu      17280 E=     -384.5252849903 steps=  644 RMS= 0.99172E-03 Markov E=    -401.9670237     t=    65726.2
Qu      17281 E=     -401.9670395249 steps=  395 RMS= 0.52002E-03 Markov E=    -401.9670237     t=    65727.2
Qu      17282 E=     -399.3002461803 steps=  653 RMS= 0.83173E-03 Markov E=    -401.9670395     t=    65729.3
Qu      17283 E=     -399.9316024658 steps=  724 RMS= 0.71045E-03 Markov E=    -399.3002462     t=    65731.8
Qu      17284 E=     -395.7969362561 steps=  674 RMS= 0.97450E-03 Markov E=    -399.9316025     t=    65734.0
Qu      17285 E=     -398.4493729002 steps=  423 RMS= 0.88471E-03 Markov E=    -399.9316025     t=    65735.2
Qu      17286 E=     -384.0455502221 steps=  957 RMS= 0.52235E-03 Markov E=    -399.9316025     t=    65738.6
Qu      17287 E=     -397.9203549631 steps=  433 RMS= 0.95598E-03 Markov E=    -399.9316025     t=    65739.8
Qu      17288 E=     -395.8710780936 steps=  369 RMS= 0.97387E-03 Markov E=    -399.9316025     t=    65740.8
Qu      17289 E=     -399.9316156089 steps=  530 RMS= 0.98707E-03 Markov E=    -399.9316025     t=    65742.4
Qu      17290 E=     -400.0868120498 steps=  406 RMS= 0.95016E-03 Markov E=    -399.9316156     t=    65743.5
Qu      17291 E=     -400.7431311920 steps=  496 RMS= 0.82377E-03 Markov E=    -400.0868120     t=    65744.9
Qu      17292 E=     -375.3310882297 steps=  557 RMS= 0.94821E-03 Markov E=    -400.7431312     t=    65746.7
Qu      17293 E=     2971.5983899902 steps=  802 RMS= 0.89805E-03 Markov E=    -400.7431312     t=    65749.5
Qu      17294 E=     -369.3003026149 steps=  901 RMS= 0.94884E-03 Markov E=    -400.7431312     t=    65752.5
Qu      17295 E=     -400.8458177416 steps=  783 RMS= 0.68550E-03 Markov E=    -400.7431312     t=    65755.2
Qu      17296 E=     -378.7536432903 steps=  402 RMS= 0.93258E-03 Markov E=    -400.8458177     t=    65756.3
Qu      17297 E=     -400.7430166626 steps=  638 RMS= 0.91337E-03 Markov E=    -400.8458177     t=    65758.3
Qu      17298 E=     -396.1514650766 steps=  456 RMS= 0.95548E-03 Markov E=    -400.7430167     t=    65759.6
Qu      17299 E=     -385.2314009565 steps=  619 RMS= 0.84488E-03 Markov E=    -400.7430167     t=    65761.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17300  did not converge
Qu      17300 E=   428881.5278717841 steps= 6470 RMS= 0.19832E-02 Markov E=    -400.7430167     t=    65790.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      17301 E=     -400.0330727882 steps=  614 RMS= 0.86406E-03 Markov E=    -400.7430167     t=    65792.4
Qu      17302 E=     -399.4075370656 steps=  683 RMS= 0.74544E-03 Markov E=    -400.7430167     t=    65794.6
Qu      17303 E=     -402.1538811651 steps=  800 RMS= 0.97391E-03 Markov E=    -400.7430167     t=    65797.5
Qu      17304 E=     -390.0784387045 steps=  622 RMS= 0.84638E-03 Markov E=    -402.1538812     t=    65799.5
Qu      17305 E=     -400.5492115884 steps=  690 RMS= 0.99838E-03 Markov E=    -402.1538812     t=    65801.8
Qu      17306 E=     -363.0563009461 steps=  832 RMS= 0.81456E-03 Markov E=    -400.5492116     t=    65804.7
Qu      17307 E=     -390.9865914301 steps=  439 RMS= 0.92258E-03 Markov E=    -400.5492116     t=    65805.9
Qu      17308 E=     -400.5492015984 steps=  475 RMS= 0.83035E-03 Markov E=    -400.5492116     t=    65807.3
Qu      17309 E=     -395.7400317443 steps=  752 RMS= 0.89009E-03 Markov E=    -400.5492016     t=    65809.8
Qu      17310 E=     -399.0901949599 steps=  395 RMS= 0.78608E-03 Markov E=    -400.5492016     t=    65810.9
Qu      17311 E=     -374.7091771184 steps= 1076 RMS= 0.56376E-03 Markov E=    -399.0901950     t=    65814.7
Qu      17312 E=     -399.0362983747 steps=  729 RMS= 0.89536E-03 Markov E=    -399.0901950     t=    65817.1
Qu      17313 E=     -400.0553157929 steps=  443 RMS= 0.91817E-03 Markov E=    -399.0901950     t=    65818.4
Qu      17314 E=     -396.9404762034 steps=  407 RMS= 0.97672E-03 Markov E=    -400.0553158     t=    65819.5
Qu      17315 E=     -387.6813734555 steps=  722 RMS= 0.99601E-03 Markov E=    -400.0553158     t=    65822.0
Qu      17316 E=     -387.0753187646 steps=  638 RMS= 0.97372E-03 Markov E=    -400.0553158     t=    65824.1
Qu      17317 E=     -394.1475752238 steps=  935 RMS= 0.99004E-03 Markov E=    -400.0553158     t=    65827.4
Qu      17318 E=     -387.1046230334 steps=  790 RMS= 0.77024E-03 Markov E=    -400.0553158     t=    65830.1
Qu      17319 E=     -388.1253819091 steps=  824 RMS= 0.80334E-03 Markov E=    -400.0553158     t=    65832.9
Qu      17320 E=     -396.3078507291 steps=  543 RMS= 0.95141E-03 Markov E=    -400.0553158     t=    65834.6
Qu      17321 E=     -386.6362073317 steps=  457 RMS= 0.96243E-03 Markov E=    -400.0553158     t=    65835.9
Qu      17322 E=     -392.2561894111 steps=  455 RMS= 0.88249E-03 Markov E=    -400.0553158     t=    65837.1
Qu      17323 E=     -383.5469237311 steps=  479 RMS= 0.98885E-03 Markov E=    -400.0553158     t=    65838.6
Qu      17324 E=     -394.8881599683 steps=  707 RMS= 0.75530E-03 Markov E=    -400.0553158     t=    65840.9
Qu      17325 E=     -378.0305348520 steps=  472 RMS= 0.85536E-03 Markov E=    -400.0553158     t=    65842.3
Qu      17326 E=     -397.5570947913 steps=  812 RMS= 0.64066E-03 Markov E=    -400.0553158     t=    65845.0
Qu      17327 E=     -397.4624464402 steps=  492 RMS= 0.73914E-03 Markov E=    -397.5570948     t=    65846.5
Qu      17328 E=     -384.2497598463 steps=  622 RMS= 0.83134E-03 Markov E=    -397.4624464     t=    65848.4
Qu      17329 E=     -392.2561478449 steps=  585 RMS= 0.79789E-03 Markov E=    -397.4624464     t=    65850.3
Qu      17330 E=     -392.0101858995 steps=  522 RMS= 0.99187E-03 Markov E=    -397.4624464     t=    65851.9
Qu      17331 E=     -382.4287366180 steps=  711 RMS= 0.93979E-03 Markov E=    -397.4624464     t=    65854.3
Qu      17332 E=     -383.0071557559 steps=  789 RMS= 0.93574E-03 Markov E=    -397.4624464     t=    65857.0
Qu      17333 E=     -395.9996506800 steps=  793 RMS= 0.68195E-03 Markov E=    -397.4624464     t=    65859.8
Qu      17334 E=     -392.0095932656 steps=  368 RMS= 0.87216E-03 Markov E=    -397.4624464     t=    65860.7
Qu      17335 E=     -396.2859277258 steps=  849 RMS= 0.92731E-03 Markov E=    -397.4624464     t=    65863.7
Qu      17336 E=     -397.4624583080 steps=  378 RMS= 0.85179E-03 Markov E=    -397.4624464     t=    65864.7
Qu      17337 E=     -392.0095950451 steps=  462 RMS= 0.92935E-03 Markov E=    -397.4624583     t=    65866.0
Qu      17338 E=     -399.1336908390 steps=  421 RMS= 0.89753E-03 Markov E=    -397.4624583     t=    65867.2
Qu      17339 E=     -399.1336915542 steps=  394 RMS= 0.98671E-03 Markov E=    -399.1336908     t=    65868.3
Qu      17340 E=     3305.8328710614 steps=  776 RMS= 0.83915E-03 Markov E=    -399.1336916     t=    65871.0
Qu      17341 E=     -398.5091138583 steps=  814 RMS= 0.63291E-03 Markov E=    -399.1336916     t=    65873.7
Qu      17342 E=     -396.7323627598 steps=  554 RMS= 0.93622E-03 Markov E=    -399.1336916     t=    65875.4
Qu      17343 E=     -391.3328595690 steps=  812 RMS= 0.90680E-03 Markov E=    -399.1336916     t=    65878.3
Qu      17344 E=     -400.0357908409 steps=  467 RMS= 0.74219E-03 Markov E=    -399.1336916     t=    65879.6
Qu      17345 E=     -390.0523204701 steps=  675 RMS= 0.82587E-03 Markov E=    -400.0357908     t=    65881.9
Qu      17346 E=     -400.0357446387 steps=  334 RMS= 0.95386E-03 Markov E=    -400.0357908     t=    65882.7
Qu      17347 E=     3282.1704950546 steps=  634 RMS= 0.97149E-03 Markov E=    -400.0357446     t=    65884.8
Qu      17348 E=     -386.2110497972 steps=  756 RMS= 0.90076E-03 Markov E=    -400.0357446     t=    65887.4
Qu      17349 E=     -394.8783012263 steps=  817 RMS= 0.86870E-03 Markov E=    -400.0357446     t=    65890.2
Qu      17350 E=     -392.4777590518 steps=  770 RMS= 0.87580E-03 Markov E=    -400.0357446     t=    65892.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      17351 E=     -397.0041426988 steps=  533 RMS= 0.94355E-03 Markov E=    -400.0357446     t=    65894.6
Qu      17352 E=     -399.0902013105 steps=  481 RMS= 0.98577E-03 Markov E=    -400.0357446     t=    65895.9
Qu      17353 E=     -393.6418439879 steps=  630 RMS= 0.87941E-03 Markov E=    -399.0902013     t=    65898.0
Qu      17354 E=     -399.0901978892 steps=  502 RMS= 0.95925E-03 Markov E=    -399.0902013     t=    65899.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17355  did not converge
Qu      17355 E=   552101.0094748151 steps= 5401 RMS= 0.42855E-02 Markov E=    -399.0901979     t=    65923.6
Qu      17356 E=     -400.0357855989 steps=  409 RMS= 0.90860E-03 Markov E=    -399.0901979     t=    65924.8
Qu      17357 E=     -400.0357786223 steps=  412 RMS= 0.87477E-03 Markov E=    -400.0357856     t=    65925.9
Qu      17358 E=     -383.8335584303 steps=  754 RMS= 0.96397E-03 Markov E=    -400.0357786     t=    65928.4
Qu      17359 E=     -400.0357300558 steps=  323 RMS= 0.98717E-03 Markov E=    -400.0357786     t=    65929.2
Qu      17360 E=     -396.3518513460 steps=  489 RMS= 0.99456E-03 Markov E=    -400.0357301     t=    65930.7
Qu      17361 E=     -397.5823602352 steps=  429 RMS= 0.92900E-03 Markov E=    -400.0357301     t=    65931.9
Qu      17362 E=     -385.1102622003 steps=  656 RMS= 0.85968E-03 Markov E=    -400.0357301     t=    65934.0
Qu      17363 E=     -395.1047374695 steps=  459 RMS= 0.93983E-03 Markov E=    -400.0357301     t=    65935.3
Qu      17364 E=     -394.1824840079 steps=  659 RMS= 0.81536E-03 Markov E=    -400.0357301     t=    65937.5
Qu      17365 E=     -391.7043529851 steps=  546 RMS= 0.99382E-03 Markov E=    -400.0357301     t=    65939.2
Qu      17366 E=     3278.5409656897 steps=  696 RMS= 0.76020E-03 Markov E=    -400.0357301     t=    65941.6
Qu      17367 E=     -398.2067094283 steps=  444 RMS= 0.77387E-03 Markov E=    -400.0357301     t=    65942.8
Qu      17368 E=     -399.1336886534 steps=  665 RMS= 0.61064E-03 Markov E=    -400.0357301     t=    65945.1
Qu      17369 E=     -391.2420032283 steps=  508 RMS= 0.82430E-03 Markov E=    -399.1336887     t=    65946.6
Qu      17370 E=     -374.7432751106 steps=  801 RMS= 0.89954E-03 Markov E=    -399.1336887     t=    65949.4
WARNING - Quench   17371  did not converge
Qu      17371 E=  1057761.0622251530 steps=10000 RMS=  1.5048     Markov E=    -399.1336887     t=    65993.4
Qu      17372 E=     -397.8493734776 steps=  735 RMS= 0.80535E-03 Markov E=    -399.1336887     t=    65995.9
Qu      17373 E=     -382.1424407034 steps=  505 RMS= 0.86095E-03 Markov E=    -399.1336887     t=    65997.4
Qu      17374 E=     -388.4333802315 steps=  629 RMS= 0.87772E-03 Markov E=    -399.1336887     t=    65999.5
Qu      17375 E=   151227.3874535976 steps= 4406 RMS= 0.71084E-03 Markov E=    -399.1336887     t=    66018.7
Qu      17376 E=     -394.8030512847 steps=  462 RMS= 0.95107E-03 Markov E=    -399.1336887     t=    66020.0
Qu      17377 E=     -386.5514172787 steps=  465 RMS= 0.86006E-03 Markov E=    -399.1336887     t=    66021.4
Qu      17378 E=     -392.3511468609 steps=  624 RMS= 0.88203E-03 Markov E=    -399.1336887     t=    66023.5
Qu      17379 E=     -385.2842672826 steps=  655 RMS= 0.76493E-03 Markov E=    -399.1336887     t=    66025.5
Qu      17380 E=     -396.9403831413 steps=  875 RMS= 0.99813E-03 Markov E=    -399.1336887     t=    66028.7
Qu      17381 E=     -385.6115957566 steps=  722 RMS= 0.75228E-03 Markov E=    -399.1336887     t=    66031.1
Qu      17382 E=     -397.4620272150 steps=  552 RMS= 0.98502E-03 Markov E=    -399.1336887     t=    66032.8
Qu      17383 E=     -399.1336692739 steps=  375 RMS= 0.99238E-03 Markov E=    -399.1336887     t=    66033.8
Qu      17384 E=     -397.4624483783 steps=  734 RMS= 0.95242E-03 Markov E=    -399.1336693     t=    66036.3
WARNING - Quench   17385  did not converge
Qu      17385 E=   406945.1232321904 steps=10000 RMS= 0.11317     Markov E=    -397.4624484     t=    66080.7
Qu      17386 E=     -383.0005596455 steps=  840 RMS= 0.93727E-03 Markov E=    -397.4624484     t=    66083.7
Qu      17387 E=     -389.0218666513 steps=  697 RMS= 0.90258E-03 Markov E=    -397.4624484     t=    66086.1
Qu      17388 E=     -391.3432779356 steps=  818 RMS= 0.72313E-03 Markov E=    -397.4624484     t=    66088.9
Qu      17389 E=     -396.6159800796 steps=  477 RMS= 0.99519E-03 Markov E=    -397.4624484     t=    66090.3
Qu      17390 E=     -389.3046792519 steps=  476 RMS= 0.87984E-03 Markov E=    -396.6159801     t=    66091.6
Qu      17391 E=     -394.5312793514 steps=  523 RMS= 0.95789E-03 Markov E=    -396.6159801     t=    66093.2
Qu      17392 E=     -396.7510686930 steps=  860 RMS= 0.88186E-03 Markov E=    -396.6159801     t=    66096.2
Qu      17393 E=     -385.1348355397 steps=  934 RMS= 0.96425E-03 Markov E=    -396.7510687     t=    66099.7
Qu      17394 E=     -396.3108607585 steps=  678 RMS= 0.99540E-03 Markov E=    -396.7510687     t=    66101.8
Qu      17395 E=     -382.0659258382 steps=  669 RMS= 0.97340E-03 Markov E=    -396.3108608     t=    66104.0
Qu      17396 E=     -392.4070652307 steps=  504 RMS= 0.87209E-03 Markov E=    -396.3108608     t=    66105.5
Qu      17397 E=     -378.7515218066 steps=  615 RMS= 0.57333E-03 Markov E=    -396.3108608     t=    66107.4
Qu      17398 E=     -393.3391848253 steps=  888 RMS= 0.79746E-03 Markov E=    -396.3108608     t=    66110.5
Qu      17399 E=     -391.4263493490 steps=  660 RMS= 0.97439E-03 Markov E=    -396.3108608     t=    66112.8
Qu      17400 E=   161909.5064976465 steps= 5276 RMS= 0.68059E-03 Markov E=    -396.3108608     t=    66135.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      17401 E=     -397.9577816484 steps=  820 RMS= 0.80951E-03 Markov E=    -396.3108608     t=    66138.5
Qu      17402 E=     -390.8962907763 steps=  558 RMS= 0.85755E-03 Markov E=    -397.9577816     t=    66140.3
Qu      17403 E=     -388.0418078230 steps=  477 RMS= 0.95644E-03 Markov E=    -397.9577816     t=    66141.7
Qu      17404 E=     -389.4690318796 steps=  659 RMS= 0.88347E-03 Markov E=    -397.9577816     t=    66143.8
Qu      17405 E=     -368.9315107676 steps=  814 RMS= 0.94965E-03 Markov E=    -397.9577816     t=    66146.7
Qu      17406 E=     -399.1244587141 steps=  539 RMS= 0.92592E-03 Markov E=    -397.9577816     t=    66148.3
Qu      17407 E=     -399.1244658907 steps=  378 RMS= 0.92375E-03 Markov E=    -399.1244587     t=    66149.3
Qu      17408 E=     -390.2813772373 steps=  757 RMS= 0.79834E-03 Markov E=    -399.1244659     t=    66151.9
Qu      17409 E=     -392.0538812612 steps=  695 RMS= 0.83665E-03 Markov E=    -399.1244659     t=    66154.3
Qu      17410 E=     -398.0314118301 steps=  442 RMS= 0.92331E-03 Markov E=    -399.1244659     t=    66155.5
Qu      17411 E=     -399.1244773512 steps=  502 RMS= 0.82049E-03 Markov E=    -398.0314118     t=    66157.0
Qu      17412 E=   161913.6685014191 steps= 7050 RMS= 0.78682E-03 Markov E=    -399.1244774     t=    66188.2
Qu      17413 E=     -395.3336646051 steps=  952 RMS= 0.94625E-03 Markov E=    -399.1244774     t=    66191.5
Qu      17414 E=     -393.8054144898 steps=  493 RMS= 0.92195E-03 Markov E=    -399.1244774     t=    66193.0
Qu      17415 E=     -390.5670905619 steps=  446 RMS= 0.87906E-03 Markov E=    -393.8054145     t=    66194.2
Qu      17416 E=     -395.0418392671 steps=  617 RMS= 0.99391E-03 Markov E=    -393.8054145     t=    66196.2
Qu      17417 E=     -390.2494192718 steps=  551 RMS= 0.99926E-03 Markov E=    -395.0418393     t=    66197.9
Qu      17418 E=     -382.6162691045 steps=  477 RMS= 0.58726E-03 Markov E=    -395.0418393     t=    66199.3
Qu      17419 E=     -378.4973872268 steps=  815 RMS= 0.84118E-03 Markov E=    -395.0418393     t=    66202.1
Qu      17420 E=     -395.2997596016 steps=  462 RMS= 0.82999E-03 Markov E=    -395.0418393     t=    66203.5
Qu      17421 E=     -380.2382614694 steps=  665 RMS= 0.73057E-03 Markov E=    -395.2997596     t=    66205.7
Qu      17422 E=     -394.6574635441 steps=  434 RMS= 0.75232E-03 Markov E=    -395.2997596     t=    66206.9
Qu      17423 E=     -395.2997735106 steps=  499 RMS= 0.80588E-03 Markov E=    -395.2997596     t=    66208.3
Qu      17424 E=     -398.5697783749 steps=  489 RMS= 0.85498E-03 Markov E=    -395.2997735     t=    66209.7
Qu      17425 E=     -396.3432930165 steps=  627 RMS= 0.72027E-03 Markov E=    -398.5697784     t=    66211.7
Qu      17426 E=     -391.4635047213 steps=  704 RMS= 0.82832E-03 Markov E=    -398.5697784     t=    66214.1
Qu      17427 E=     -390.9096970496 steps=  753 RMS= 0.84817E-03 Markov E=    -398.5697784     t=    66216.6
Qu      17428 E=     -386.4636709078 steps=  657 RMS= 0.95923E-03 Markov E=    -398.5697784     t=    66218.8
Qu      17429 E=     -393.9305577617 steps=  567 RMS= 0.79553E-03 Markov E=    -398.5697784     t=    66220.6
Qu      17430 E=     -388.0227531866 steps=  432 RMS= 0.98117E-03 Markov E=    -398.5697784     t=    66221.8
Qu      17431 E=     -393.8731659421 steps=  507 RMS= 0.71240E-03 Markov E=    -398.5697784     t=    66223.3
Qu      17432 E=     -395.2997514151 steps=  411 RMS= 0.99684E-03 Markov E=    -398.5697784     t=    66224.4
Qu      17433 E=     -398.5698719135 steps=  364 RMS= 0.71290E-03 Markov E=    -398.5697784     t=    66225.3
Qu      17434 E=     -389.9759433662 steps= 1305 RMS= 0.83977E-03 Markov E=    -398.5698719     t=    66230.4
Qu      17435 E=     -394.4773936879 steps=  755 RMS= 0.89274E-03 Markov E=    -398.5698719     t=    66232.9
Qu      17436 E=     -397.7542254986 steps=  477 RMS= 0.67915E-03 Markov E=    -398.5698719     t=    66234.3
Qu      17437 E=     -397.7542120608 steps=  432 RMS= 0.94853E-03 Markov E=    -397.7542255     t=    66235.5
Qu      17438 E=     -392.6974811621 steps=  728 RMS= 0.85832E-03 Markov E=    -397.7542121     t=    66238.0
Qu      17439 E=     -390.9824254651 steps=  679 RMS= 0.87094E-03 Markov E=    -397.7542121     t=    66240.2
Qu      17440 E=     -389.2458539184 steps=  754 RMS= 0.74901E-03 Markov E=    -397.7542121     t=    66242.8
Qu      17441 E=     -393.6418608978 steps=  645 RMS= 0.78828E-03 Markov E=    -397.7542121     t=    66244.9
Qu      17442 E=     -394.6574389468 steps=  388 RMS= 0.78889E-03 Markov E=    -397.7542121     t=    66246.0
Qu      17443 E=     -394.6574757395 steps=  510 RMS= 0.61858E-03 Markov E=    -397.7542121     t=    66247.5
Qu      17444 E=     -387.6447648995 steps=  597 RMS= 0.68911E-03 Markov E=    -397.7542121     t=    66249.4
Qu      17445 E=     -386.1205742276 steps=  545 RMS= 0.86704E-03 Markov E=    -397.7542121     t=    66251.0
Qu      17446 E=     -391.7738023324 steps=  494 RMS= 0.82946E-03 Markov E=    -397.7542121     t=    66252.5
Qu      17447 E=     -397.7542186073 steps=  397 RMS= 0.96282E-03 Markov E=    -397.7542121     t=    66253.6
Qu      17448 E=     -392.2748650753 steps=  529 RMS= 0.93298E-03 Markov E=    -397.7542186     t=    66255.1
Qu      17449 E=     -386.5247802230 steps=  615 RMS= 0.83503E-03 Markov E=    -397.7542186     t=    66257.1
Qu      17450 E=     -396.3433186641 steps=  397 RMS= 0.90679E-03 Markov E=    -397.7542186     t=    66258.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      17451 E=     -389.2089967667 steps=  568 RMS= 0.84891E-03 Markov E=    -396.3433187     t=    66259.9
Qu      17452 E=     -392.2646799424 steps=  390 RMS= 0.68935E-03 Markov E=    -396.3433187     t=    66260.9
Qu      17453 E=     -397.5972727428 steps=  421 RMS= 0.94766E-03 Markov E=    -396.3433187     t=    66262.1
Qu      17454 E=     -389.7607763213 steps=  969 RMS= 0.97983E-03 Markov E=    -397.5972727     t=    66265.5
Qu      17455 E=     -395.3905640868 steps=  628 RMS= 0.84996E-03 Markov E=    -397.5972727     t=    66267.6
Qu      17456 E=     -390.9745078104 steps=  768 RMS= 0.78631E-03 Markov E=    -397.5972727     t=    66270.2
Qu      17457 E=     -396.3432732820 steps=  466 RMS= 0.78458E-03 Markov E=    -397.5972727     t=    66271.6
Qu      17458 E=     -394.1576901022 steps=  696 RMS= 0.90012E-03 Markov E=    -396.3432733     t=    66273.9
Qu      17459 E=   403042.8179192590 steps= 5909 RMS= 0.92499E-03 Markov E=    -394.1576901     t=    66299.9
Qu      17460 E=     -389.9511250268 steps=  516 RMS= 0.81584E-03 Markov E=    -394.1576901     t=    66301.5
Qu      17461 E=     5775.1868031185 steps=  805 RMS= 0.95412E-03 Markov E=    -394.1576901     t=    66304.4
Qu      17462 E=     -393.4093509227 steps=  438 RMS= 0.77108E-03 Markov E=    -394.1576901     t=    66305.6
Qu      17463 E=     -394.2538708656 steps=  352 RMS= 0.86428E-03 Markov E=    -393.4093509     t=    66306.5
Qu      17464 E=     -394.2511872426 steps=  382 RMS= 0.94481E-03 Markov E=    -394.2538709     t=    66307.5
Qu      17465 E=     -392.8797907785 steps=  592 RMS= 0.81002E-03 Markov E=    -394.2511872     t=    66309.4
Qu      17466 E=     -394.2516640487 steps=  327 RMS= 0.84977E-03 Markov E=    -394.2511872     t=    66310.2
Qu      17467 E=     -394.5871629706 steps=  740 RMS= 0.85614E-03 Markov E=    -394.2516640     t=    66312.8
Qu      17468 E=     -387.5313095836 steps=  489 RMS= 0.76278E-03 Markov E=    -394.5871630     t=    66314.2
Qu      17469 E=     -390.9705680114 steps=  509 RMS= 0.79648E-03 Markov E=    -394.5871630     t=    66315.7
Qu      17470 E=     2100.8718267313 steps=  728 RMS= 0.96253E-03 Markov E=    -394.5871630     t=    66318.2
Qu      17471 E=     -387.6172068764 steps=  403 RMS= 0.95235E-03 Markov E=    -394.5871630     t=    66319.3
Qu      17472 E=     -394.5874546294 steps=  608 RMS= 0.99243E-03 Markov E=    -394.5871630     t=    66321.3
Qu      17473 E=     -394.5869729184 steps=  625 RMS= 0.64332E-03 Markov E=    -394.5874546     t=    66323.3
Qu      17474 E=     -390.2100120700 steps=  520 RMS= 0.98596E-03 Markov E=    -394.5869729     t=    66324.9
Qu      17475 E=     -387.3371864197 steps=  449 RMS= 0.99113E-03 Markov E=    -394.5869729     t=    66326.2
Qu      17476 E=     -394.1131015526 steps=  569 RMS= 0.96658E-03 Markov E=    -394.5869729     t=    66328.0
Qu      17477 E=     -377.7623180341 steps=  523 RMS= 0.93758E-03 Markov E=    -394.1131016     t=    66329.5
Qu      17478 E=     -393.2353390276 steps=  438 RMS= 0.80981E-03 Markov E=    -394.1131016     t=    66330.8
Qu      17479 E=     -390.1783265415 steps=  616 RMS= 0.68190E-03 Markov E=    -393.2353390     t=    66332.8
Qu      17480 E=     -394.1130960710 steps=  427 RMS= 0.98963E-03 Markov E=    -393.2353390     t=    66334.0
Qu      17481 E=     -388.3310500162 steps=  447 RMS= 0.87446E-03 Markov E=    -394.1130961     t=    66335.3
Qu      17482 E=     2078.3485492555 steps=  658 RMS= 0.97033E-03 Markov E=    -394.1130961     t=    66337.5
Qu      17483 E=     -394.1054442416 steps=  818 RMS= 0.57542E-03 Markov E=    -394.1130961     t=    66340.3
Qu      17484 E=     -355.1671521343 steps=  753 RMS= 0.93290E-03 Markov E=    -394.1054442     t=    66342.9
Qu      17485 E=     -394.1130861560 steps=  329 RMS= 0.73234E-03 Markov E=    -394.1054442     t=    66343.7
Qu      17486 E=     -394.1130626065 steps=  342 RMS= 0.81786E-03 Markov E=    -394.1130862     t=    66344.6
Qu      17487 E=     -389.8516923063 steps=  540 RMS= 0.85422E-03 Markov E=    -394.1130626     t=    66346.3
Qu      17488 E=     -394.1130867497 steps=  614 RMS= 0.86475E-03 Markov E=    -394.1130626     t=    66348.3
Qu      17489 E=     -394.1131067669 steps=  509 RMS= 0.92160E-03 Markov E=    -394.1130867     t=    66349.8
Qu      17490 E=     -394.1076000100 steps=  728 RMS= 0.91896E-03 Markov E=    -394.1131068     t=    66352.3
Qu      17491 E=     -388.0577695261 steps=  761 RMS= 0.83318E-03 Markov E=    -394.1076000     t=    66354.9
Qu      17492 E=     -393.2353290615 steps=  401 RMS= 0.76650E-03 Markov E=    -394.1076000     t=    66356.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17493  did not converge
Qu      17493 E=   608474.3775546261 steps=  330 RMS=  140.92     Markov E=    -394.1076000     t=    66357.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle63.631 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      17494 E=     -389.4210692189 steps=  415 RMS= 0.94458E-03 Markov E=    -394.1076000     t=    66358.9
Qu      17495 E=     -381.4129608167 steps=  704 RMS= 0.66923E-03 Markov E=    -394.1076000     t=    66361.3
Qu      17496 E=     -387.7394872541 steps=  631 RMS= 0.77947E-03 Markov E=    -394.1076000     t=    66363.3
Qu      17497 E=     -399.1750652345 steps=  609 RMS= 0.79066E-03 Markov E=    -394.1076000     t=    66365.3
Qu      17498 E=     -390.5247217240 steps=  462 RMS= 0.91095E-03 Markov E=    -399.1750652     t=    66366.6
Qu      17499 E=     -390.4018715491 steps=  599 RMS= 0.96724E-03 Markov E=    -399.1750652     t=    66368.5
Qu      17500 E=     -377.1346733892 steps=  559 RMS= 0.91773E-03 Markov E=    -399.1750652     t=    66370.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      17501 E=     -399.1750476432 steps=  495 RMS= 0.94070E-03 Markov E=    -399.1750652     t=    66371.8
Qu      17502 E=     -399.1750812491 steps=  449 RMS= 0.97393E-03 Markov E=    -399.1750476     t=    66373.1
Qu      17503 E=     -399.1750502494 steps=  412 RMS= 0.92577E-03 Markov E=    -399.1750812     t=    66374.2
Qu      17504 E=     -392.2932331822 steps=  473 RMS= 0.72195E-03 Markov E=    -399.1750502     t=    66375.6
Qu      17505 E=     -392.2932303840 steps=  537 RMS= 0.62611E-03 Markov E=    -399.1750502     t=    66377.2
Qu      17506 E=     -395.9072957352 steps=  539 RMS= 0.90962E-03 Markov E=    -399.1750502     t=    66378.8
Qu      17507 E=     -376.0225449423 steps=  922 RMS= 0.97150E-03 Markov E=    -399.1750502     t=    66382.2
Qu      17508 E=     -395.9049069530 steps=  600 RMS= 0.87595E-03 Markov E=    -399.1750502     t=    66384.1
Qu      17509 E=     -395.1611655608 steps=  515 RMS= 0.92905E-03 Markov E=    -399.1750502     t=    66385.7
Qu      17510 E=     2099.8842007982 steps=  950 RMS= 0.78154E-03 Markov E=    -399.1750502     t=    66389.0
Qu      17511 E=     -392.0754534507 steps=  708 RMS= 0.85446E-03 Markov E=    -399.1750502     t=    66391.4
Qu      17512 E=     -395.9121343179 steps=  748 RMS= 0.89559E-03 Markov E=    -399.1750502     t=    66394.0
Qu      17513 E=     -374.9423783655 steps=  852 RMS= 0.83742E-03 Markov E=    -399.1750502     t=    66396.8
Qu      17514 E=     -388.8806930989 steps=  624 RMS= 0.94363E-03 Markov E=    -399.1750502     t=    66398.8
Qu      17515 E=     -389.7823025604 steps=  656 RMS= 0.85391E-03 Markov E=    -399.1750502     t=    66400.9
Qu      17516 E=     -399.1750703881 steps=  596 RMS= 0.90386E-03 Markov E=    -399.1750502     t=    66402.9
Qu      17517 E=     -399.1750664895 steps=  428 RMS= 0.77113E-03 Markov E=    -399.1750704     t=    66404.1
Qu      17518 E=     -383.4959140570 steps=  781 RMS= 0.92230E-03 Markov E=    -399.1750665     t=    66407.5
Qu      17519 E=     -384.6027240967 steps=  768 RMS= 0.86464E-03 Markov E=    -399.1750665     t=    66410.6
Qu      17520 E=     -392.3023823631 steps=  858 RMS= 0.55194E-03 Markov E=    -399.1750665     t=    66414.3
Qu      17521 E=     -368.7282889462 steps=  818 RMS= 0.82516E-03 Markov E=    -399.1750665     t=    66417.8
Qu      17522 E=     -395.8523662857 steps=  797 RMS= 0.39541E-03 Markov E=    -399.1750665     t=    66421.2
Qu      17523 E=     -388.5102009002 steps=  657 RMS= 0.95811E-03 Markov E=    -399.1750665     t=    66423.8
Qu      17524 E=     -395.5150999824 steps=  599 RMS= 0.88729E-03 Markov E=    -399.1750665     t=    66426.1
Qu      17525 E=     -374.5965210228 steps=  652 RMS= 0.98130E-03 Markov E=    -399.1750665     t=    66428.7
Qu      17526 E=     -395.9049092718 steps=  928 RMS= 0.78651E-03 Markov E=    -399.1750665     t=    66432.8
Qu      17527 E=     -392.9947142967 steps=  478 RMS= 0.85074E-03 Markov E=    -399.1750665     t=    66434.5
Qu      17528 E=     -389.0089237283 steps=  783 RMS= 0.83326E-03 Markov E=    -399.1750665     t=    66437.6
Qu      17529 E=     3282.4930426583 steps=  827 RMS= 0.85352E-03 Markov E=    -399.1750665     t=    66441.0
Qu      17530 E=     3246.0769559585 steps=  806 RMS= 0.89201E-03 Markov E=    -399.1750665     t=    66444.4
Qu      17531 E=     -393.2671092124 steps=  674 RMS= 0.72939E-03 Markov E=    -399.1750665     t=    66447.0
Qu      17532 E=     -395.9054609890 steps=  525 RMS= 0.89089E-03 Markov E=    -399.1750665     t=    66448.8
Qu      17533 E=     -382.3592036225 steps=  562 RMS= 0.85428E-03 Markov E=    -399.1750665     t=    66450.8
Qu      17534 E=     -399.1750643346 steps=  536 RMS= 0.99051E-03 Markov E=    -399.1750665     t=    66452.7
Qu      17535 E=     -399.1750794783 steps=  576 RMS= 0.93493E-03 Markov E=    -399.1750643     t=    66454.9
Qu      17536 E=     -373.4204969336 steps=  767 RMS= 0.92939E-03 Markov E=    -399.1750795     t=    66457.8
Qu      17537 E=     -383.8714984823 steps=  816 RMS= 0.95965E-03 Markov E=    -399.1750795     t=    66461.3
Qu      17538 E=     -399.1828350157 steps=  608 RMS= 0.94096E-03 Markov E=    -399.1750795     t=    66463.6
Qu      17539 E=     -399.1750689972 steps=  532 RMS= 0.95068E-03 Markov E=    -399.1828350     t=    66465.5
Qu      17540 E=     -393.1029874984 steps=  582 RMS= 0.99781E-03 Markov E=    -399.1750690     t=    66467.7
Qu      17541 E=     -394.7570718020 steps=  688 RMS= 0.98119E-03 Markov E=    -399.1750690     t=    66470.5
Qu      17542 E=     -386.6357926394 steps=  575 RMS= 0.99494E-03 Markov E=    -399.1750690     t=    66472.6
Qu      17543 E=     -386.8506103287 steps=  849 RMS= 0.83741E-03 Markov E=    -399.1750690     t=    66476.3
Qu      17544 E=     -392.2933419696 steps=  679 RMS= 0.72295E-03 Markov E=    -399.1750690     t=    66479.0
WARNING - Quench   17545  did not converge
Qu      17545 E=  1752175.3537451830 steps=10000 RMS=  4.0643     Markov E=    -399.1750690     t=    66536.6
Qu      17546 E=     -399.1660884702 steps=  740 RMS= 0.74281E-03 Markov E=    -399.1750690     t=    66539.7
Qu      17547 E=     -378.1057472542 steps=  850 RMS= 0.85910E-03 Markov E=    -399.1660885     t=    66543.5
newres> Moving current best minimum to position      2 in the AVOID list E=    -410.6424785    
newres> Energy has not improved since step    12546 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      17548 E=     -344.5729434976 steps=  499 RMS= 0.88541E-03 Markov E=    -354.8170481     t=    66547.7
Qu      17549 E=     -317.4065260157 steps= 1027 RMS= 0.97163E-03 Markov E=    -354.8170481     t=    66552.3
Qu      17550 E=     -351.5274984116 steps=  560 RMS= 0.74173E-03 Markov E=    -354.8170481     t=    66554.4
Acceptance ratio for previous     50 steps=  0.2500  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      17551 E=     -337.7256760634 steps=  713 RMS= 0.68992E-03 Markov E=    -354.8170481     t=    66557.2
Qu      17552 E=     -354.8171226228 steps=  498 RMS= 0.89120E-03 Markov E=    -354.8170481     t=    66558.9
Qu      17553 E=     -354.8171220378 steps=  421 RMS= 0.96279E-03 Markov E=    -354.8171226     t=    66560.3
Qu      17554 E=     -330.6472242650 steps=  560 RMS= 0.95662E-03 Markov E=    -354.8171220     t=    66562.4
Qu      17555 E=     -331.7123784812 steps=  801 RMS= 0.88439E-03 Markov E=    -354.8171220     t=    66565.7
Qu      17556 E=     -354.9216801923 steps=  722 RMS= 0.91117E-03 Markov E=    -354.8171220     t=    66568.6
Qu      17557 E=     -355.1280539325 steps=  498 RMS= 0.92384E-03 Markov E=    -354.9216802     t=    66570.3
Qu      17558 E=     -347.4753253831 steps=  461 RMS= 0.97608E-03 Markov E=    -355.1280539     t=    66571.9
Qu      17559 E=     -348.4819833462 steps=  549 RMS= 0.96962E-03 Markov E=    -355.1280539     t=    66573.9
Qu      17560 E=     -351.9537307771 steps=  544 RMS= 0.90537E-03 Markov E=    -355.1280539     t=    66575.9
Qu      17561 E=     -345.7082817305 steps=  762 RMS= 0.85647E-03 Markov E=    -355.1280539     t=    66578.9
Qu      17562 E=     -341.1122119735 steps=  598 RMS= 0.87443E-03 Markov E=    -355.1280539     t=    66581.2
Qu      17563 E=     -355.1280403975 steps=  442 RMS= 0.93156E-03 Markov E=    -355.1280539     t=    66582.6
Qu      17564 E=     -342.2218859209 steps=  755 RMS= 0.95569E-03 Markov E=    -355.1280404     t=    66585.7
Qu      17565 E=     -352.6118574327 steps=  466 RMS= 0.83145E-03 Markov E=    -355.1280404     t=    66587.3
Qu      17566 E=     -355.1281025905 steps=  471 RMS= 0.93319E-03 Markov E=    -355.1280404     t=    66588.9
Qu      17567 E=     -348.1279852478 steps=  585 RMS= 0.77525E-03 Markov E=    -355.1281026     t=    66591.1
Qu      17568 E=     -335.5331445339 steps=  966 RMS= 0.88150E-03 Markov E=    -355.1281026     t=    66595.0
Qu      17569 E=     -345.6293547335 steps=  624 RMS= 0.97912E-03 Markov E=    -355.1281026     t=    66597.4
Qu      17570 E=     -358.0052467222 steps=  794 RMS= 0.77102E-03 Markov E=    -355.1281026     t=    66600.8
Qu      17571 E=     -336.6877185098 steps=  729 RMS= 0.86610E-03 Markov E=    -358.0052467     t=    66603.8
Qu      17572 E=     -356.4157216606 steps=  505 RMS= 0.98401E-03 Markov E=    -358.0052467     t=    66605.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17573  did not converge
Qu      17573 E=   608905.9655444307 steps=  196 RMS=  114.89     Markov E=    -356.4157217     t=    66606.9
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
LYS   8 in SEG  1 has failed the amide bond check with angle99.197 IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
LYS  12 in SEG  1 has failed the amide bond check with angle60.384 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      17574 E=     -356.4157407880 steps=  440 RMS= 0.90109E-03 Markov E=    -356.4157217     t=    66608.3
Qu      17575 E=     -342.6556400296 steps=  783 RMS= 0.98736E-03 Markov E=    -356.4157408     t=    66611.6
WARNING - Quench   17576  did not converge
Qu      17576 E=   402514.4867865712 steps=10000 RMS= 0.36407     Markov E=    -356.4157408     t=    66669.4
Qu      17577 E=     -356.4172021766 steps=  498 RMS= 0.84353E-03 Markov E=    -356.4157408     t=    66671.1
Qu      17578 E=     -356.6244015380 steps=  690 RMS= 0.86220E-03 Markov E=    -356.4172022     t=    66674.0
Qu      17579 E=     -337.2077675632 steps=  965 RMS= 0.97752E-03 Markov E=    -356.6244015     t=    66678.4
Qu      17580 E=     -347.6122968948 steps=  538 RMS= 0.90916E-03 Markov E=    -356.6244015     t=    66680.4
Qu      17581 E=     -356.6244203237 steps=  425 RMS= 0.99480E-03 Markov E=    -356.6244015     t=    66681.7
Qu      17582 E=     -351.7631655428 steps=  763 RMS= 0.96289E-03 Markov E=    -356.6244203     t=    66685.0
Qu      17583 E=     -353.0947406487 steps=  509 RMS= 0.54851E-03 Markov E=    -356.6244203     t=    66686.8
Qu      17584 E=     -356.6243670485 steps=  410 RMS= 0.78052E-03 Markov E=    -356.6244203     t=    66688.1
Qu      17585 E=     -356.6244197210 steps=  559 RMS= 0.85224E-03 Markov E=    -356.6243670     t=    66690.1
Qu      17586 E=     -351.7631725545 steps=  548 RMS= 0.95813E-03 Markov E=    -356.6244197     t=    66692.2
Qu      17587 E=     -356.6243997347 steps=  681 RMS= 0.88328E-03 Markov E=    -356.6244197     t=    66695.0
Qu      17588 E=     -356.6245186178 steps=  632 RMS= 0.73737E-03 Markov E=    -356.6243997     t=    66697.5
Qu      17589 E=     -353.0946845863 steps=  513 RMS= 0.69624E-03 Markov E=    -356.6245186     t=    66699.3
Qu      17590 E=     -351.7631818349 steps=  513 RMS= 0.98905E-03 Markov E=    -356.6245186     t=    66701.0
Qu      17591 E=     -356.6243117297 steps=  485 RMS= 0.96321E-03 Markov E=    -351.7631818     t=    66702.7
Qu      17592 E=     -351.3660007877 steps=  493 RMS= 0.87407E-03 Markov E=    -356.6243117     t=    66704.4
Qu      17593 E=     -347.1495280362 steps=  622 RMS= 0.89714E-03 Markov E=    -356.6243117     t=    66706.7
Qu      17594 E=     -356.6259405210 steps=  835 RMS= 0.80038E-03 Markov E=    -356.6243117     t=    66710.4
Qu      17595 E=     -356.6367813996 steps=  650 RMS= 0.88481E-03 Markov E=    -356.6259405     t=    66712.9
Qu      17596 E=     -351.5721175739 steps=  640 RMS= 0.45349E-03 Markov E=    -356.6367814     t=    66715.3
Qu      17597 E=     -358.0169183772 steps=  628 RMS= 0.91288E-03 Markov E=    -356.6367814     t=    66717.8
Qu      17598 E=     -336.4889670320 steps=  723 RMS= 0.98083E-03 Markov E=    -358.0169184     t=    66720.7
Qu      17599 E=     -335.4311482448 steps=  750 RMS= 0.58551E-03 Markov E=    -358.0169184     t=    66723.8
Qu      17600 E=     -346.8122825488 steps=  716 RMS= 0.82130E-03 Markov E=    -358.0169184     t=    66726.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      17601 E=     -341.4802116028 steps=  498 RMS= 0.90283E-03 Markov E=    -358.0169184     t=    66728.5
Qu      17602 E=     -336.1567822492 steps=  784 RMS= 0.61438E-03 Markov E=    -358.0169184     t=    66731.9
Qu      17603 E=     -354.6971667421 steps=  656 RMS= 0.83938E-03 Markov E=    -358.0169184     t=    66734.5
Qu      17604 E=     -358.0169184824 steps=  493 RMS= 0.85491E-03 Markov E=    -358.0169184     t=    66736.2
Qu      17605 E=     -336.4888078840 steps=  743 RMS= 0.92125E-03 Markov E=    -358.0169185     t=    66739.4
Qu      17606 E=     -358.0168107685 steps=  361 RMS= 0.87947E-03 Markov E=    -358.0169185     t=    66740.4
Qu      17607 E=     -347.0118181287 steps=  935 RMS= 0.85635E-03 Markov E=    -358.0168108     t=    66744.7
Qu      17608 E=     -349.8477278011 steps=  749 RMS= 0.98280E-03 Markov E=    -358.0168108     t=    66747.8
Qu      17609 E=     -354.7359198050 steps=  686 RMS= 0.90608E-03 Markov E=    -358.0168108     t=    66750.6
Qu      17610 E=     -354.7716064209 steps=  824 RMS= 0.72709E-03 Markov E=    -358.0168108     t=    66754.2
Qu      17611 E=     -353.9542673053 steps=  963 RMS= 0.79672E-03 Markov E=    -358.0168108     t=    66758.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17612  did not converge
Qu      17612 E=   610632.9040698517 steps= 5982 RMS= 0.11497E-01 Markov E=    -358.0168108     t=    66792.0
LYS  12 in SEG  1 has failed the amide bond check with angle65.289 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      17613 E=     -335.9618763172 steps=  493 RMS= 0.90405E-03 Markov E=    -358.0168108     t=    66793.5
Qu      17614 E=   147723.2881958765 steps= 5896 RMS= 0.74769E-03 Markov E=    -358.0168108     t=    66819.3
Qu      17615 E=     -355.2681115943 steps=  628 RMS= 0.83119E-03 Markov E=    -358.0168108     t=    66821.3
Qu      17616 E=     -346.5842759504 steps=  912 RMS= 0.85648E-03 Markov E=    -358.0168108     t=    66824.6
Qu      17617 E=     -357.9689138825 steps=  533 RMS= 0.86512E-03 Markov E=    -358.0168108     t=    66826.3
Qu      17618 E=     -353.3879698878 steps=  458 RMS= 0.71430E-03 Markov E=    -357.9689139     t=    66827.6
Qu      17619 E=     -352.7099721212 steps=  409 RMS= 0.93701E-03 Markov E=    -357.9689139     t=    66828.7
Qu      17620 E=     -348.0866503834 steps=  742 RMS= 0.79301E-03 Markov E=    -357.9689139     t=    66831.2
Qu      17621 E=     -354.6418603482 steps=  651 RMS= 0.98932E-03 Markov E=    -357.9689139     t=    66833.4
Qu      17622 E=     -353.6051585543 steps=  490 RMS= 0.78800E-03 Markov E=    -354.6418603     t=    66834.8
Qu      17623 E=     -351.2655839183 steps=  432 RMS= 0.99841E-03 Markov E=    -353.6051586     t=    66836.0
Qu      17624 E=     -358.0169198296 steps=  423 RMS= 0.98694E-03 Markov E=    -353.6051586     t=    66837.2
Qu      17625 E=     -357.9666061940 steps=  431 RMS= 0.80270E-03 Markov E=    -358.0169198     t=    66838.5
Qu      17626 E=     -332.0916487939 steps=  781 RMS= 0.82192E-03 Markov E=    -357.9666062     t=    66841.2
Qu      17627 E=   148765.9050005186 steps= 4282 RMS= 0.81525E-03 Markov E=    -357.9666062     t=    66860.2
Qu      17628 E=     -346.0488822404 steps=  619 RMS= 0.91035E-03 Markov E=    -357.9666062     t=    66862.3
Qu      17629 E=     -335.9524629476 steps=  857 RMS= 0.84399E-03 Markov E=    -357.9666062     t=    66865.3
Qu      17630 E=     -341.0733135286 steps=  792 RMS= 0.49351E-03 Markov E=    -357.9666062     t=    66868.2
Qu      17631 E=     -352.9938183745 steps=  410 RMS= 0.94038E-03 Markov E=    -357.9666062     t=    66869.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17632  did not converge
Qu      17632 E=   600128.8516103437 steps= 7928 RMS= 0.16740E-01 Markov E=    -357.9666062     t=    66904.9
Qu      17633 E=     -357.9666197700 steps=  510 RMS= 0.86427E-03 Markov E=    -357.9666062     t=    66906.4
Qu      17634 E=     -352.7100263387 steps=  415 RMS= 0.95299E-03 Markov E=    -357.9666198     t=    66907.6
Qu      17635 E=     -348.7358229882 steps=  533 RMS= 0.78683E-03 Markov E=    -357.9666198     t=    66909.2
Qu      17636 E=     -358.0168825024 steps=  397 RMS= 0.91808E-03 Markov E=    -357.9666198     t=    66910.3
Qu      17637 E=     -354.0932594141 steps=  497 RMS= 0.94450E-03 Markov E=    -358.0168825     t=    66911.8
Qu      17638 E=     3327.8004547116 steps=  493 RMS= 0.90599E-03 Markov E=    -358.0168825     t=    66913.3
Qu      17639 E=     -353.0956134353 steps=  597 RMS= 0.95577E-03 Markov E=    -358.0168825     t=    66915.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17640  did not converge
Qu      17640 E=   564229.1558854049 steps= 5925 RMS= 0.69422E-02 Markov E=    -358.0168825     t=    66941.6
WARNING - Quench   17641  did not converge
Qu      17641 E=   419558.2785317633 steps=10000 RMS= 0.23754     Markov E=    -358.0168825     t=    66986.2
Qu      17642 E=     -353.6051617022 steps=  601 RMS= 0.90037E-03 Markov E=    -358.0168825     t=    66988.2
Qu      17643 E=     -336.4416342095 steps=  754 RMS= 0.64350E-03 Markov E=    -358.0168825     t=    66990.7
Qu      17644 E=     -357.9666183747 steps=  458 RMS= 0.89905E-03 Markov E=    -358.0168825     t=    66992.0
Qu      17645 E=     1241.5462464331 steps=  787 RMS= 0.97183E-03 Markov E=    -357.9666184     t=    66994.8
Qu      17646 E=     -346.5451619596 steps=  731 RMS= 0.88696E-03 Markov E=    -357.9666184     t=    66997.3
Qu      17647 E=     1464.4434821801 steps=  869 RMS= 0.88855E-03 Markov E=    -357.9666184     t=    67000.4
GLU   5 in SEG  1 has failed the amide bond check with angle86.405 IICD=    39
ASN   7 in SEG  1 has failed the amide bond check with angle****** IICD=    65
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      17648 E=     -353.6051683098 steps=  438 RMS= 0.91111E-03 Markov E=    -357.9666184     t=    67001.7
Qu      17649 E=     -352.7100300176 steps=  425 RMS= 0.74698E-03 Markov E=    -357.9666184     t=    67002.9
Qu      17650 E=     -357.9665868735 steps=  358 RMS= 0.85387E-03 Markov E=    -357.9666184     t=    67003.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      17651 E=     -357.9667872719 steps=  525 RMS= 0.92539E-03 Markov E=    -357.9665869     t=    67005.4
Qu      17652 E=     -357.9666188189 steps=  433 RMS= 0.73335E-03 Markov E=    -357.9667873     t=    67006.6
Qu      17653 E=     -334.2016954025 steps=  731 RMS= 0.78987E-03 Markov E=    -357.9666188     t=    67009.0
Qu      17654 E=     -358.0169093434 steps=  591 RMS= 0.92831E-03 Markov E=    -357.9666188     t=    67010.8
WARNING - Quench   17655  did not converge
Qu      17655 E=  1697164.2173991240 steps=10000 RMS= 0.10653     Markov E=    -358.0169093     t=    67055.1
WARNING - Quench   17656  did not converge
Qu      17656 E=  1729149.1854798370 steps=10000 RMS=  4.0475     Markov E=    -358.0169093     t=    67100.1
Qu      17657 E=     -338.8033503595 steps=  878 RMS= 0.78713E-03 Markov E=    -358.0169093     t=    67103.3
Qu      17658 E=     -358.0170335740 steps=  629 RMS= 0.77617E-03 Markov E=    -358.0169093     t=    67105.3
Qu      17659 E=     -349.1367071921 steps=  441 RMS= 0.89789E-03 Markov E=    -358.0170336     t=    67106.6
Qu      17660 E=     -353.8728225143 steps=  481 RMS= 0.86849E-03 Markov E=    -358.0170336     t=    67108.0
Qu      17661 E=     -358.0169026753 steps=  372 RMS= 0.95159E-03 Markov E=    -358.0170336     t=    67109.0
Qu      17662 E=     -358.0169182195 steps=  440 RMS= 0.71251E-03 Markov E=    -358.0169027     t=    67110.2
Qu      17663 E=     -354.8711636340 steps=  799 RMS= 0.95599E-03 Markov E=    -358.0169182     t=    67113.0
Qu      17664 E=     -341.1856876462 steps=  668 RMS= 0.92804E-03 Markov E=    -358.0169182     t=    67115.3
Qu      17665 E=     -353.6051786822 steps=  438 RMS= 0.80390E-03 Markov E=    -358.0169182     t=    67116.5
Qu      17666 E=     -349.8459997413 steps=  670 RMS= 0.88336E-03 Markov E=    -353.6051787     t=    67118.7
Qu      17667 E=     -353.6051497928 steps=  558 RMS= 0.99064E-03 Markov E=    -353.6051787     t=    67120.5
Qu      17668 E=     -353.6051378467 steps=  409 RMS= 0.94095E-03 Markov E=    -353.6051498     t=    67121.6
Qu      17669 E=     -336.4463134820 steps=  878 RMS= 0.83444E-03 Markov E=    -353.6051378     t=    67124.7
Qu      17670 E=     -353.6051748710 steps=  488 RMS= 0.93115E-03 Markov E=    -353.6051378     t=    67126.1
Qu      17671 E=     -352.7100354496 steps=  509 RMS= 0.93599E-03 Markov E=    -353.6051749     t=    67127.7
Qu      17672 E=     -348.6763567122 steps=  498 RMS= 0.99912E-03 Markov E=    -352.7100354     t=    67129.2
Qu      17673 E=     -344.9233959101 steps=  440 RMS= 0.95216E-03 Markov E=    -352.7100354     t=    67130.4
Qu      17674 E=     -358.0169590150 steps=  627 RMS= 0.99208E-03 Markov E=    -352.7100354     t=    67132.5
Qu      17675 E=     -352.9949041056 steps=  470 RMS= 0.97513E-03 Markov E=    -358.0169590     t=    67133.9
Qu      17676 E=     -353.6050256512 steps=  401 RMS= 0.92371E-03 Markov E=    -358.0169590     t=    67135.0
Qu      17677 E=     -352.9949072678 steps=  464 RMS= 0.86964E-03 Markov E=    -358.0169590     t=    67136.3
Qu      17678 E=     -350.9425406940 steps=  523 RMS= 0.95580E-03 Markov E=    -358.0169590     t=    67137.9
Qu      17679 E=     -336.4222228752 steps=  929 RMS= 0.88919E-03 Markov E=    -358.0169590     t=    67141.4
Qu      17680 E=     -354.5820267242 steps=  690 RMS= 0.81130E-03 Markov E=    -358.0169590     t=    67143.7
Qu      17681 E=     -354.6942250010 steps=  411 RMS= 0.99438E-03 Markov E=    -358.0169590     t=    67144.8
Qu      17682 E=     -353.6051450207 steps=  478 RMS= 0.85530E-03 Markov E=    -358.0169590     t=    67146.2
Qu      17683 E=     -337.6637263252 steps=  423 RMS= 0.72520E-03 Markov E=    -358.0169590     t=    67147.4
Qu      17684 E=     -345.7964087589 steps=  597 RMS= 0.81690E-03 Markov E=    -358.0169590     t=    67149.3
Qu      17685 E=     -341.0482007041 steps=  739 RMS= 0.57560E-03 Markov E=    -358.0169590     t=    67151.9
Qu      17686 E=     -352.5581746748 steps=  461 RMS= 0.76650E-03 Markov E=    -358.0169590     t=    67153.2
Qu      17687 E=     5540.1438688132 steps=  748 RMS= 0.73975E-03 Markov E=    -358.0169590     t=    67155.8
Qu      17688 E=     -354.6942399848 steps=  674 RMS= 0.76305E-03 Markov E=    -358.0169590     t=    67158.1
Qu      17689 E=     -358.0169148284 steps=  475 RMS= 0.69423E-03 Markov E=    -358.0169590     t=    67159.5
Qu      17690 E=     -335.4691610115 steps=  747 RMS= 0.84576E-03 Markov E=    -358.0169148     t=    67162.2
Qu      17691 E=     -332.4797011846 steps=  853 RMS= 0.96631E-03 Markov E=    -358.0169148     t=    67165.2
Qu      17692 E=     -358.0169090870 steps=  434 RMS= 0.94795E-03 Markov E=    -358.0169148     t=    67166.4
Qu      17693 E=     -358.0168452438 steps=  477 RMS= 0.76580E-03 Markov E=    -358.0169091     t=    67167.8
Qu      17694 E=     -343.3829311719 steps=  650 RMS= 0.95935E-03 Markov E=    -358.0168452     t=    67169.9
Qu      17695 E=     -356.6244184165 steps=  688 RMS= 0.73769E-03 Markov E=    -358.0168452     t=    67172.3
Qu      17696 E=     -355.9597359592 steps=  496 RMS= 0.90457E-03 Markov E=    -356.6244184     t=    67173.8
Qu      17697 E=     -356.6244250961 steps=  636 RMS= 0.96043E-03 Markov E=    -356.6244184     t=    67175.9
Qu      17698 E=     -356.6244078086 steps=  427 RMS= 0.90733E-03 Markov E=    -356.6244251     t=    67177.1
Qu      17699 E=     -353.0933718053 steps=  592 RMS= 0.60580E-03 Markov E=    -356.6244078     t=    67178.9
Qu      17700 E=     -347.1845599419 steps=  453 RMS= 0.73003E-03 Markov E=    -356.6244078     t=    67180.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      17701 E=     -356.6244244239 steps=  581 RMS= 0.96179E-03 Markov E=    -356.6244078     t=    67182.2
Qu      17702 E=     -351.7140912671 steps=  615 RMS= 0.99257E-03 Markov E=    -356.6244244     t=    67184.1
Qu      17703 E=     -351.7631740374 steps=  422 RMS= 0.98803E-03 Markov E=    -356.6244244     t=    67185.3
Qu      17704 E=     -356.6243630153 steps=  355 RMS= 0.98080E-03 Markov E=    -356.6244244     t=    67186.2
Qu      17705 E=     -350.6900402657 steps=  814 RMS= 0.47729E-03 Markov E=    -356.6243630     t=    67189.0
Qu      17706 E=     -355.0524878364 steps=  547 RMS= 0.89465E-03 Markov E=    -356.6243630     t=    67190.7
Qu      17707 E=     -355.0524677583 steps=  652 RMS= 0.83799E-03 Markov E=    -355.0524878     t=    67192.9
Qu      17708 E=     -354.0242741930 steps=  516 RMS= 0.88047E-03 Markov E=    -355.0524678     t=    67194.5
Qu      17709 E=     -352.3647506253 steps=  589 RMS= 0.76520E-03 Markov E=    -354.0242742     t=    67196.4
Qu      17710 E=     -349.2358211666 steps=  520 RMS= 0.60231E-03 Markov E=    -354.0242742     t=    67198.0
Qu      17711 E=     -346.0071001091 steps=  509 RMS= 0.96897E-03 Markov E=    -354.0242742     t=    67199.5
Qu      17712 E=     -352.4090146354 steps=  600 RMS= 0.91690E-03 Markov E=    -354.0242742     t=    67201.5
Qu      17713 E=     -354.4241526203 steps=  579 RMS= 0.94341E-03 Markov E=    -352.4090146     t=    67203.4
Qu      17714 E=     -354.4241736094 steps=  574 RMS= 0.98590E-03 Markov E=    -354.4241526     t=    67205.2
Qu      17715 E=     -354.4240333482 steps=  398 RMS= 0.88691E-03 Markov E=    -354.4241736     t=    67206.3
Qu      17716 E=     2136.1973239455 steps=  651 RMS= 0.96225E-03 Markov E=    -354.4240333     t=    67208.4
Qu      17717 E=     -354.4241543444 steps=  659 RMS= 0.76661E-03 Markov E=    -354.4240333     t=    67210.7
Qu      17718 E=     -354.4241763342 steps=  460 RMS= 0.98800E-03 Markov E=    -354.4241543     t=    67212.0
Qu      17719 E=     -354.4241680731 steps=  474 RMS= 0.96371E-03 Markov E=    -354.4241763     t=    67213.4
Qu      17720 E=     -338.4197704711 steps=  823 RMS= 0.81137E-03 Markov E=    -354.4241681     t=    67216.2
Qu      17721 E=     -351.2448534130 steps=  475 RMS= 0.89505E-03 Markov E=    -354.4241681     t=    67217.6
Qu      17722 E=     -351.2448272721 steps=  482 RMS= 0.64289E-03 Markov E=    -354.4241681     t=    67219.0
Qu      17723 E=     -354.4241380464 steps=  390 RMS= 0.88683E-03 Markov E=    -351.2448273     t=    67220.1
Qu      17724 E=     -347.0917113355 steps=  512 RMS= 0.99566E-03 Markov E=    -354.4241380     t=    67221.7
Qu      17725 E=     -354.4241462201 steps=  376 RMS= 0.82403E-03 Markov E=    -354.4241380     t=    67222.7
Qu      17726 E=     -345.1160411936 steps=  613 RMS= 0.84384E-03 Markov E=    -354.4241462     t=    67224.7
Qu      17727 E=     -354.4241852399 steps=  446 RMS= 0.93254E-03 Markov E=    -354.4241462     t=    67226.0
Qu      17728 E=     -354.4241675562 steps=  519 RMS= 0.98219E-03 Markov E=    -354.4241852     t=    67227.6
Qu      17729 E=     -354.4241892110 steps=  586 RMS= 0.80590E-03 Markov E=    -354.4241676     t=    67229.4
Qu      17730 E=     -348.5771526541 steps=  465 RMS= 0.83434E-03 Markov E=    -354.4241892     t=    67230.8
Qu      17731 E=     -351.2448423118 steps=  414 RMS= 0.84398E-03 Markov E=    -354.4241892     t=    67231.9
Qu      17732 E=     -351.2448559913 steps=  562 RMS= 0.99542E-03 Markov E=    -354.4241892     t=    67233.7
Qu      17733 E=     -340.7370189613 steps=  566 RMS= 0.73353E-03 Markov E=    -354.4241892     t=    67235.5
Qu      17734 E=     -347.0917319235 steps=  409 RMS= 0.90007E-03 Markov E=    -354.4241892     t=    67236.7
Qu      17735 E=     -334.8650722303 steps=  835 RMS= 0.84143E-03 Markov E=    -354.4241892     t=    67239.6
Qu      17736 E=     -341.8452591568 steps=  645 RMS= 0.54398E-03 Markov E=    -354.4241892     t=    67241.6
Qu      17737 E=     -354.4229482994 steps=  642 RMS= 0.81152E-03 Markov E=    -354.4241892     t=    67243.7
Qu      17738 E=     -335.2688910547 steps=  864 RMS= 0.76531E-03 Markov E=    -354.4229483     t=    67246.6
Qu      17739 E=     -351.7928783807 steps=  463 RMS= 0.94157E-03 Markov E=    -354.4229483     t=    67247.9
Qu      17740 E=     -351.2448689275 steps=  514 RMS= 0.98349E-03 Markov E=    -354.4229483     t=    67249.4
Qu      17741 E=     -354.4241488045 steps=  443 RMS= 0.92201E-03 Markov E=    -354.4229483     t=    67250.7
Qu      17742 E=     -338.4416571130 steps=  721 RMS= 0.91742E-03 Markov E=    -354.4241488     t=    67253.1
Qu      17743 E=     -354.4240021580 steps=  429 RMS= 0.97125E-03 Markov E=    -354.4241488     t=    67254.3
Qu      17744 E=     -345.9870871919 steps=  483 RMS= 0.80819E-03 Markov E=    -354.4240022     t=    67255.7
Qu      17745 E=     -347.9659587495 steps=  643 RMS= 0.86887E-03 Markov E=    -354.4240022     t=    67257.8
Qu      17746 E=     -354.4241602611 steps=  459 RMS= 0.89483E-03 Markov E=    -354.4240022     t=    67259.1
Qu      17747 E=     -345.6156099103 steps=  757 RMS= 0.62054E-03 Markov E=    -354.4241603     t=    67261.7
Qu      17748 E=     -353.3205865918 steps=  603 RMS= 0.88495E-03 Markov E=    -354.4241603     t=    67263.7
Qu      17749 E=     -346.5134272902 steps=  631 RMS= 0.86806E-03 Markov E=    -354.4241603     t=    67265.8
Qu      17750 E=     -345.0040364938 steps=  521 RMS= 0.97013E-03 Markov E=    -354.4241603     t=    67267.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      17751 E=     -354.4241825186 steps=  696 RMS= 0.58421E-03 Markov E=    -354.4241603     t=    67269.8
Qu      17752 E=     -354.4240479080 steps=  382 RMS= 0.86288E-03 Markov E=    -354.4241825     t=    67270.8
Qu      17753 E=     -343.2093847232 steps=  672 RMS= 0.78113E-03 Markov E=    -354.4240479     t=    67273.0
Qu      17754 E=     -354.4241726680 steps=  463 RMS= 0.72513E-03 Markov E=    -354.4240479     t=    67274.4
Qu      17755 E=     -352.6256286947 steps=  526 RMS= 0.81864E-03 Markov E=    -354.4241727     t=    67276.0
Qu      17756 E=     -337.2464843473 steps=  560 RMS= 0.83799E-03 Markov E=    -354.4241727     t=    67277.7
Qu      17757 E=     -344.1996386354 steps=  760 RMS= 0.59174E-03 Markov E=    -354.4241727     t=    67280.2
Qu      17758 E=     -347.0441081561 steps=  528 RMS= 0.93877E-03 Markov E=    -354.4241727     t=    67281.7
Qu      17759 E=     -355.9851181755 steps=  640 RMS= 0.88482E-03 Markov E=    -354.4241727     t=    67283.8
Qu      17760 E=     -347.9172914953 steps=  576 RMS= 0.95518E-03 Markov E=    -355.9851182     t=    67285.7
Qu      17761 E=     -353.5299879581 steps=  403 RMS= 0.95143E-03 Markov E=    -355.9851182     t=    67286.8
Qu      17762 E=     -348.5747331183 steps=  720 RMS= 0.96033E-03 Markov E=    -353.5299880     t=    67289.2
Qu      17763 E=     -353.5299983487 steps=  468 RMS= 0.99307E-03 Markov E=    -353.5299880     t=    67290.6
Qu      17764 E=     -346.0280961049 steps=  779 RMS= 0.88815E-03 Markov E=    -353.5299983     t=    67293.4
Qu      17765 E=     -352.9469168154 steps=  388 RMS= 0.91031E-03 Markov E=    -353.5299983     t=    67294.4
Qu      17766 E=     -337.2522237708 steps=  652 RMS= 0.85286E-03 Markov E=    -352.9469168     t=    67296.5
Qu      17767 E=     -352.9469723147 steps=  718 RMS= 0.79885E-03 Markov E=    -352.9469168     t=    67299.0
Qu      17768 E=     -349.0404055794 steps=  642 RMS= 0.89653E-03 Markov E=    -352.9469723     t=    67301.1
Qu      17769 E=     -344.6804492350 steps=  853 RMS= 0.90040E-03 Markov E=    -352.9469723     t=    67303.9
WARNING - Quench   17770  did not converge
Qu      17770 E=   553809.9517909391 steps=10000 RMS=  1.3950     Markov E=    -352.9469723     t=    67348.6
Qu      17771 E=     -352.9469626734 steps=  427 RMS= 0.92636E-03 Markov E=    -352.9469723     t=    67349.8
Qu      17772 E=     -352.9469750696 steps=  454 RMS= 0.91879E-03 Markov E=    -352.9469627     t=    67351.1
Qu      17773 E=     -351.2451436712 steps=  556 RMS= 0.99349E-03 Markov E=    -352.9469751     t=    67352.9
Qu      17774 E=   147769.7878004966 steps= 3711 RMS= 0.91704E-03 Markov E=    -351.2451437     t=    67368.9
Qu      17775 E=     -345.0040396100 steps=  586 RMS= 0.98964E-03 Markov E=    -351.2451437     t=    67370.8
Qu      17776 E=     -331.6023840276 steps=  702 RMS= 0.86827E-03 Markov E=    -351.2451437     t=    67373.2
Qu      17777 E=     -353.5606082736 steps= 1013 RMS= 0.82797E-03 Markov E=    -351.2451437     t=    67377.0
Qu      17778 E=     -348.2341397757 steps=  499 RMS= 0.97102E-03 Markov E=    -353.5606083     t=    67378.4
Qu      17779 E=     -351.8216111065 steps=  709 RMS= 0.81127E-03 Markov E=    -353.5606083     t=    67380.9
Qu      17780 E=     -348.5824843295 steps=  762 RMS= 0.74201E-03 Markov E=    -353.5606083     t=    67383.5
Qu      17781 E=     -334.7089093141 steps=  559 RMS= 0.96133E-03 Markov E=    -353.5606083     t=    67385.3
Qu      17782 E=     -353.5605580747 steps=  444 RMS= 0.92099E-03 Markov E=    -353.5606083     t=    67386.6
Qu      17783 E=     -344.4061226777 steps=  890 RMS= 0.98402E-03 Markov E=    -353.5605581     t=    67389.8
Qu      17784 E=     -348.2339438862 steps=  467 RMS= 0.94050E-03 Markov E=    -353.5605581     t=    67391.2
Qu      17785 E=     -348.8528696794 steps=  877 RMS= 0.95543E-03 Markov E=    -353.5605581     t=    67394.3
Qu      17786 E=     -344.4891065294 steps=  699 RMS= 0.97899E-03 Markov E=    -353.5605581     t=    67396.6
Qu      17787 E=     -330.8590131152 steps=  779 RMS= 0.50863E-03 Markov E=    -353.5605581     t=    67399.3
Qu      17788 E=     -348.8528478624 steps=  690 RMS= 0.94582E-03 Markov E=    -353.5605581     t=    67401.6
Qu      17789 E=     -342.4332817989 steps=  741 RMS= 0.88937E-03 Markov E=    -353.5605581     t=    67404.2
Qu      17790 E=     -353.5605259972 steps=  417 RMS= 0.97457E-03 Markov E=    -353.5605581     t=    67405.3
Qu      17791 E=     -345.3464875839 steps=  633 RMS= 0.96573E-03 Markov E=    -353.5605260     t=    67407.4
Qu      17792 E=     -353.5605916998 steps=  512 RMS= 0.92451E-03 Markov E=    -353.5605260     t=    67409.0
Qu      17793 E=     -353.5605732888 steps=  436 RMS= 0.98980E-03 Markov E=    -353.5605917     t=    67410.2
Qu      17794 E=     -331.4780765652 steps= 1061 RMS= 0.97264E-03 Markov E=    -353.5605733     t=    67414.0
Qu      17795 E=     -353.5605982548 steps=  635 RMS= 0.90709E-03 Markov E=    -353.5605733     t=    67416.1
Qu      17796 E=     -351.0499620766 steps=  562 RMS= 0.99939E-03 Markov E=    -353.5605983     t=    67417.9
Qu      17797 E=     -348.2340492630 steps=  454 RMS= 0.91035E-03 Markov E=    -353.5605983     t=    67419.2
Qu      17798 E=     -348.5782456110 steps=  858 RMS= 0.77758E-03 Markov E=    -353.5605983     t=    67422.2
Qu      17799 E=     -352.4070459117 steps=  742 RMS= 0.93945E-03 Markov E=    -353.5605983     t=    67424.8
Qu      17800 E=     -348.2751712371 steps=  676 RMS= 0.65666E-03 Markov E=    -353.5605983     t=    67427.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      17801 E=     -353.5605961498 steps=  582 RMS= 0.85072E-03 Markov E=    -353.5605983     t=    67429.1
Qu      17802 E=   147777.2198557693 steps= 4578 RMS= 0.90527E-03 Markov E=    -353.5605961     t=    67448.8
Qu      17803 E=     -353.5603263015 steps=  469 RMS= 0.96936E-03 Markov E=    -353.5605961     t=    67450.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17804  did not converge
Qu      17804 E=     -334.7965889453 steps=  989 RMS= 0.25526E-02 Markov E=    -353.5603263     t=    67453.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17805  did not converge
Qu      17805 E=  1244895.2970712710 steps= 6840 RMS= 0.13175E-01 Markov E=    -353.5603263     t=    67484.4
Qu      17806 E=     -347.9699122842 steps=  564 RMS= 0.95765E-03 Markov E=    -353.5603263     t=    67486.2
Qu      17807 E=     -352.9123256949 steps=  752 RMS= 0.52329E-03 Markov E=    -353.5603263     t=    67488.7
Qu      17808 E=     -353.5605811189 steps=  448 RMS= 0.82875E-03 Markov E=    -353.5603263     t=    67489.9
Qu      17809 E=     -353.6656283031 steps=  678 RMS= 0.44781E-03 Markov E=    -353.5605811     t=    67492.1
Qu      17810 E=     -345.4931411340 steps=  636 RMS= 0.76170E-03 Markov E=    -353.6656283     t=    67494.3
Qu      17811 E=     -342.3198338810 steps=  841 RMS= 0.90137E-03 Markov E=    -353.6656283     t=    67497.2
Qu      17812 E=     -353.5605236316 steps=  642 RMS= 0.95502E-03 Markov E=    -353.6656283     t=    67499.3
Qu      17813 E=     -333.0077853741 steps=  626 RMS= 0.78945E-03 Markov E=    -353.5605236     t=    67501.3
Qu      17814 E=     -347.6439270395 steps=  763 RMS= 0.57512E-03 Markov E=    -353.5605236     t=    67503.9
Qu      17815 E=     -349.4165636037 steps=  446 RMS= 0.94976E-03 Markov E=    -353.5605236     t=    67505.2
Qu      17816 E=     -353.5605566145 steps=  420 RMS= 0.97432E-03 Markov E=    -353.5605236     t=    67506.3
Qu      17817 E=     -353.5606188390 steps=  617 RMS= 0.80570E-03 Markov E=    -353.5605566     t=    67508.4
Qu      17818 E=     -347.9699144998 steps=  404 RMS= 0.84651E-03 Markov E=    -353.5606188     t=    67509.5
Qu      17819 E=     -352.2154590397 steps=  463 RMS= 0.97416E-03 Markov E=    -353.5606188     t=    67510.8
Qu      17820 E=     -353.5605769687 steps=  450 RMS= 0.85884E-03 Markov E=    -353.5606188     t=    67512.1
Qu      17821 E=     -353.5604863296 steps=  600 RMS= 0.88266E-03 Markov E=    -353.5605770     t=    67514.0
Qu      17822 E=     -347.9699133638 steps=  796 RMS= 0.95762E-03 Markov E=    -353.5604863     t=    67516.8
Qu      17823 E=     -329.3609115671 steps=  929 RMS= 0.85672E-03 Markov E=    -353.5604863     t=    67520.1
Qu      17824 E=     -353.5601324647 steps=  414 RMS= 0.85271E-03 Markov E=    -353.5604863     t=    67521.2
Qu      17825 E=     2154.6306273965 steps=  761 RMS= 0.72079E-03 Markov E=    -353.5601325     t=    67523.8
Qu      17826 E=     -351.4159783191 steps=  518 RMS= 0.99027E-03 Markov E=    -353.5601325     t=    67525.5
Qu      17827 E=     -339.4142492141 steps= 1054 RMS= 0.96361E-03 Markov E=    -351.4159783     t=    67529.1
Qu      17828 E=     -326.5610077015 steps=  756 RMS= 0.95690E-03 Markov E=    -351.4159783     t=    67531.8
WARNING - Quench   17829  did not converge
Qu      17829 E=  1895002.3216073500 steps=10000 RMS=  1.3136     Markov E=    -351.4159783     t=    67575.4
Qu      17830 E=     -353.5508945879 steps=  510 RMS= 0.93533E-03 Markov E=    -351.4159783     t=    67576.9
Qu      17831 E=     -342.8563832834 steps=  464 RMS= 0.96738E-03 Markov E=    -353.5508946     t=    67578.2
Qu      17832 E=     -341.9572040287 steps=  700 RMS= 0.91060E-03 Markov E=    -353.5508946     t=    67580.6
Qu      17833 E=     -332.7493766192 steps=  859 RMS= 0.95600E-03 Markov E=    -353.5508946     t=    67583.6
Qu      17834 E=     -356.4296378542 steps=  575 RMS= 0.84572E-03 Markov E=    -353.5508946     t=    67585.4
Qu      17835 E=     -355.1607033602 steps=  595 RMS= 0.82673E-03 Markov E=    -356.4296379     t=    67587.4
Qu      17836 E=     -350.9291092611 steps=  499 RMS= 0.57478E-03 Markov E=    -356.4296379     t=    67588.8
Qu      17837 E=     -344.6124628323 steps=  764 RMS= 0.78987E-03 Markov E=    -356.4296379     t=    67591.4
Qu      17838 E=     -356.4296510728 steps=  665 RMS= 0.85719E-03 Markov E=    -356.4296379     t=    67593.5
Qu      17839 E=     -356.4296614147 steps=  594 RMS= 0.97312E-03 Markov E=    -356.4296511     t=    67595.5
Qu      17840 E=     -357.3698744453 steps=  884 RMS= 0.97429E-03 Markov E=    -356.4296614     t=    67598.6
Qu      17841 E=     -350.1453352129 steps=  925 RMS= 0.71826E-03 Markov E=    -357.3698744     t=    67601.8
Qu      17842 E=     -356.7163615458 steps=  443 RMS= 0.98141E-03 Markov E=    -357.3698744     t=    67603.1
Qu      17843 E=     -351.2309722008 steps=  436 RMS= 0.81212E-03 Markov E=    -356.7163615     t=    67604.3
Qu      17844 E=     -351.2309870965 steps=  449 RMS= 0.99160E-03 Markov E=    -351.2309722     t=    67605.5
Qu      17845 E=     -355.1851123836 steps=  636 RMS= 0.96823E-03 Markov E=    -351.2309871     t=    67607.5
Qu      17846 E=     -353.8903410162 steps=  629 RMS= 0.85903E-03 Markov E=    -355.1851124     t=    67609.6
Qu      17847 E=     -355.2676030701 steps=  724 RMS= 0.98611E-03 Markov E=    -355.1851124     t=    67612.0
Qu      17848 E=     -356.0127066223 steps=  663 RMS= 0.94961E-03 Markov E=    -355.2676031     t=    67614.2
Qu      17849 E=     -357.3884700259 steps=  347 RMS= 0.96774E-03 Markov E=    -356.0127066     t=    67615.0
Qu      17850 E=     -344.9589984347 steps=  916 RMS= 0.89098E-03 Markov E=    -357.3884700     t=    67618.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      17851 E=     -351.2619876803 steps=  649 RMS= 0.99366E-03 Markov E=    -357.3884700     t=    67620.5
Qu      17852 E=     3287.7357253794 steps=  716 RMS= 0.65600E-03 Markov E=    -357.3884700     t=    67622.9
Qu      17853 E=     -344.8374441647 steps=  398 RMS= 0.68330E-03 Markov E=    -357.3884700     t=    67624.0
Qu      17854 E=     -351.8596584008 steps=  450 RMS= 0.79189E-03 Markov E=    -357.3884700     t=    67625.3
Qu      17855 E=     -351.6346469691 steps=  529 RMS= 0.99366E-03 Markov E=    -357.3884700     t=    67626.9
Qu      17856 E=     -356.6838754384 steps=  789 RMS= 0.80225E-03 Markov E=    -357.3884700     t=    67629.5
Qu      17857 E=     -357.3666291553 steps=  414 RMS= 0.94096E-03 Markov E=    -357.3884700     t=    67630.7
Qu      17858 E=     -352.4636123526 steps=  493 RMS= 0.93595E-03 Markov E=    -357.3666292     t=    67632.1
Qu      17859 E=     -348.7945604798 steps=  604 RMS= 0.99758E-03 Markov E=    -357.3666292     t=    67634.0
Qu      17860 E=     -342.5035234304 steps=  791 RMS= 0.86703E-03 Markov E=    -357.3666292     t=    67636.6
Qu      17861 E=     -337.4395660527 steps=  833 RMS= 0.79741E-03 Markov E=    -357.3666292     t=    67639.6
Qu      17862 E=     -348.3373696669 steps=  751 RMS= 0.96459E-03 Markov E=    -357.3666292     t=    67642.0
Qu      17863 E=     -340.6877472533 steps=  890 RMS= 0.67971E-03 Markov E=    -357.3666292     t=    67645.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17864  did not converge
Qu      17864 E=   403080.7485429188 steps= 6165 RMS= 0.70487E-02 Markov E=    -357.3666292     t=    67672.6
Qu      17865 E=     -357.3665754211 steps=  426 RMS= 0.95573E-03 Markov E=    -357.3666292     t=    67673.8
Qu      17866 E=     -345.3718463805 steps=  512 RMS= 0.95137E-03 Markov E=    -357.3665754     t=    67675.3
Qu      17867 E=     -346.6672246161 steps=  827 RMS= 0.85889E-03 Markov E=    -357.3665754     t=    67678.0
Qu      17868 E=     -338.5169093053 steps=  856 RMS= 0.92307E-03 Markov E=    -357.3665754     t=    67680.9
WARNING - Quench   17869  did not converge
Qu      17869 E=  1010554.0314468810 steps=10000 RMS=  1.3349     Markov E=    -357.3665754     t=    67726.2
Qu      17870 E=     -351.6347455915 steps=  538 RMS= 0.86900E-03 Markov E=    -357.3665754     t=    67727.8
Qu      17871 E=     -357.3666510358 steps=  451 RMS= 0.81923E-03 Markov E=    -357.3665754     t=    67729.1
Qu      17872 E=     -353.5424936010 steps=  637 RMS= 0.87365E-03 Markov E=    -357.3666510     t=    67731.1
Qu      17873 E=     -352.4636101972 steps=  453 RMS= 0.97619E-03 Markov E=    -357.3666510     t=    67732.4
Qu      17874 E=     -343.3591000453 steps=  671 RMS= 0.91285E-03 Markov E=    -357.3666510     t=    67734.7
Qu      17875 E=     -344.4978760847 steps=  581 RMS= 0.92744E-03 Markov E=    -357.3666510     t=    67736.6
Qu      17876 E=     -342.8634605647 steps=  711 RMS= 0.67373E-03 Markov E=    -357.3666510     t=    67739.0
Qu      17877 E=     -344.2105369236 steps=  716 RMS= 0.80829E-03 Markov E=    -357.3666510     t=    67741.4
Qu      17878 E=     -342.2735453202 steps=  838 RMS= 0.85684E-03 Markov E=    -357.3666510     t=    67744.3
Qu      17879 E=     -349.3168853710 steps=  421 RMS= 0.91891E-03 Markov E=    -357.3666510     t=    67745.5
Qu      17880 E=     -341.4392576023 steps=  577 RMS= 0.99374E-03 Markov E=    -357.3666510     t=    67747.3
Qu      17881 E=     -354.6468330306 steps=  649 RMS= 0.98433E-03 Markov E=    -357.3666510     t=    67749.4
Qu      17882 E=     -357.3666320111 steps=  390 RMS= 0.68446E-03 Markov E=    -357.3666510     t=    67750.5
Qu      17883 E=     -352.4636616405 steps=  414 RMS= 0.73716E-03 Markov E=    -357.3666320     t=    67751.6
Qu      17884 E=     -353.6973082850 steps=  622 RMS= 0.91247E-03 Markov E=    -357.3666320     t=    67753.7
Qu      17885 E=     -351.2654525680 steps=  457 RMS= 0.90663E-03 Markov E=    -357.3666320     t=    67754.9
Qu      17886 E=     3371.8609506719 steps=  989 RMS= 0.85476E-03 Markov E=    -357.3666320     t=    67758.6
Qu      17887 E=     -357.3720323208 steps=  578 RMS= 0.80573E-03 Markov E=    -357.3666320     t=    67760.4
Qu      17888 E=     -357.3666316913 steps=  460 RMS= 0.92787E-03 Markov E=    -357.3720323     t=    67761.7
Qu      17889 E=     -344.2629309957 steps=  664 RMS= 0.93701E-03 Markov E=    -357.3666317     t=    67763.8
Qu      17890 E=     -356.1794075669 steps=  735 RMS= 0.86674E-03 Markov E=    -357.3666317     t=    67766.4
Qu      17891 E=     -351.0370484163 steps=  592 RMS= 0.98692E-03 Markov E=    -357.3666317     t=    67768.3
Qu      17892 E=     -353.7478811071 steps=  523 RMS= 0.81873E-03 Markov E=    -357.3666317     t=    67769.8
Qu      17893 E=     -353.3258721480 steps=  365 RMS= 0.97286E-03 Markov E=    -353.7478811     t=    67770.8
Qu      17894 E=     -351.6976300489 steps=  788 RMS= 0.96968E-03 Markov E=    -353.3258721     t=    67773.4
Qu      17895 E=     -347.3214448217 steps=  631 RMS= 0.74634E-03 Markov E=    -353.3258721     t=    67775.5
Qu      17896 E=     -344.8684449760 steps=  672 RMS= 0.68505E-03 Markov E=    -353.3258721     t=    67777.6
Qu      17897 E=     -356.2900045476 steps=  620 RMS= 0.87192E-03 Markov E=    -353.3258721     t=    67779.6
Qu      17898 E=     -351.7830880726 steps=  511 RMS= 0.93562E-03 Markov E=    -356.2900045     t=    67781.2
Qu      17899 E=     -340.7109067287 steps=  685 RMS= 0.93807E-03 Markov E=    -356.2900045     t=    67783.5
Qu      17900 E=     -350.9291222398 steps=  442 RMS= 0.88827E-03 Markov E=    -356.2900045     t=    67784.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      17901 E=     -356.4340787484 steps=  705 RMS= 0.96448E-03 Markov E=    -356.2900045     t=    67787.2
Qu      17902 E=     -353.7469917327 steps=  587 RMS= 0.97016E-03 Markov E=    -356.4340787     t=    67789.1
Qu      17903 E=     -356.4296357821 steps=  405 RMS= 0.98786E-03 Markov E=    -356.4340787     t=    67790.2
Qu      17904 E=     -343.5055225262 steps=  445 RMS= 0.94591E-03 Markov E=    -356.4296358     t=    67791.4
WARNING - Quench   17905  did not converge
Qu      17905 E=   966870.7386706632 steps=10000 RMS=  1.1277     Markov E=    -356.4296358     t=    67836.2
Qu      17906 E=     -349.8310116320 steps=  699 RMS= 0.99539E-03 Markov E=    -356.4296358     t=    67838.5
Qu      17907 E=     -346.1065086029 steps=  755 RMS= 0.82622E-03 Markov E=    -356.4296358     t=    67840.9
Qu      17908 E=     -347.7201904545 steps=  979 RMS= 0.98229E-03 Markov E=    -356.4296358     t=    67844.5
Qu      17909 E=     -356.4296525167 steps=  541 RMS= 0.81552E-03 Markov E=    -356.4296358     t=    67846.1
Qu      17910 E=     -351.9250097191 steps=  647 RMS= 0.90805E-03 Markov E=    -356.4296525     t=    67848.3
WARNING - Quench   17911  did not converge
Qu      17911 E=  1007558.2153878990 steps=10000 RMS= 0.33118E-01 Markov E=    -356.4296525     t=    67893.5
Qu      17912 E=     -352.3071256332 steps=  719 RMS= 0.92267E-03 Markov E=    -356.4296525     t=    67895.9
Qu      17913 E=     -350.8815522122 steps=  630 RMS= 0.93653E-03 Markov E=    -356.4296525     t=    67898.0
Qu      17914 E=     -342.0363688483 steps=  803 RMS= 0.73078E-03 Markov E=    -350.8815522     t=    67900.8
Qu      17915 E=     -356.4296195669 steps=  377 RMS= 0.76456E-03 Markov E=    -350.8815522     t=    67901.8
Qu      17916 E=     -356.4296428491 steps=  631 RMS= 0.71371E-03 Markov E=    -356.4296196     t=    67903.8
Qu      17917 E=     -354.5992753843 steps=  945 RMS= 0.89364E-03 Markov E=    -356.4296428     t=    67907.3
Qu      17918 E=     -355.1460791048 steps=  628 RMS= 0.79164E-03 Markov E=    -356.4296428     t=    67909.3
Qu      17919 E=     -356.6249372734 steps=  878 RMS= 0.92613E-03 Markov E=    -356.4296428     t=    67912.4
Qu      17920 E=     -356.7164438453 steps=  495 RMS= 0.98566E-03 Markov E=    -356.6249373     t=    67913.8
Qu      17921 E=     -354.8247991062 steps=  709 RMS= 0.87484E-03 Markov E=    -356.7164438     t=    67916.2
Qu      17922 E=     -343.1965370831 steps=  658 RMS= 0.98871E-03 Markov E=    -354.8247991     t=    67918.3
Qu      17923 E=     -356.7163718167 steps=  509 RMS= 0.82699E-03 Markov E=    -354.8247991     t=    67919.8
Qu      17924 E=     -356.7163619741 steps=  724 RMS= 0.90928E-03 Markov E=    -356.7163718     t=    67922.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17925  did not converge
Qu      17925 E=   418493.1935958553 steps= 6734 RMS= 0.50429E-02 Markov E=    -356.7163620     t=    67952.2
Qu      17926 E=     -350.7755143220 steps=  459 RMS= 0.92594E-03 Markov E=    -356.7163620     t=    67953.5
Qu      17927 E=     -357.3666477168 steps=  575 RMS= 0.98933E-03 Markov E=    -356.7163620     t=    67955.3
Qu      17928 E=     -343.1551978536 steps=  817 RMS= 0.98366E-03 Markov E=    -357.3666477     t=    67958.2
Qu      17929 E=     -356.0128502049 steps=  584 RMS= 0.99156E-03 Markov E=    -357.3666477     t=    67960.0
Qu      17930 E=     -350.7279922677 steps=  955 RMS= 0.80499E-03 Markov E=    -357.3666477     t=    67963.4
Qu      17931 E=     -355.5688109587 steps=  549 RMS= 0.86312E-03 Markov E=    -357.3666477     t=    67965.1
Qu      17932 E=     -345.2085226719 steps=  552 RMS= 0.77927E-03 Markov E=    -357.3666477     t=    67966.7
Qu      17933 E=     -350.4305636427 steps=  836 RMS= 0.89794E-03 Markov E=    -357.3666477     t=    67969.5
Qu      17934 E=     -357.3884506056 steps=  437 RMS= 0.88342E-03 Markov E=    -357.3666477     t=    67970.8
Qu      17935 E=     -346.1827556232 steps=  838 RMS= 0.73938E-03 Markov E=    -357.3884506     t=    67973.7
Qu      17936 E=     -351.6148627694 steps=  662 RMS= 0.99789E-03 Markov E=    -357.3884506     t=    67975.9
Qu      17937 E=     -351.0992707569 steps=  722 RMS= 0.92453E-03 Markov E=    -357.3884506     t=    67978.4
Qu      17938 E=     -353.2115421333 steps=  677 RMS= 0.89356E-03 Markov E=    -357.3884506     t=    67980.7
Qu      17939 E=     -353.7375988038 steps=  457 RMS= 0.90973E-03 Markov E=    -357.3884506     t=    67981.9
Qu      17940 E=     4512.4195020790 steps=  949 RMS= 0.91041E-03 Markov E=    -357.3884506     t=    67985.2
Qu      17941 E=     -357.3666448667 steps=  417 RMS= 0.71509E-03 Markov E=    -357.3884506     t=    67986.3
Qu      17942 E=     -355.2613450514 steps=  351 RMS= 0.89719E-03 Markov E=    -357.3666449     t=    67987.2
Qu      17943 E=     -352.0202798116 steps=  544 RMS= 0.85099E-03 Markov E=    -357.3666449     t=    67988.9
Qu      17944 E=     -344.4584748494 steps=  771 RMS= 0.95446E-03 Markov E=    -357.3666449     t=    67991.5
Qu      17945 E=     -351.2310740445 steps=  601 RMS= 0.76726E-03 Markov E=    -357.3666449     t=    67993.4
Qu      17946 E=     -334.9319492485 steps=  787 RMS= 0.84918E-03 Markov E=    -357.3666449     t=    67996.1
Qu      17947 E=     -353.7368351325 steps=  627 RMS= 0.99081E-03 Markov E=    -357.3666449     t=    67998.1
WARNING - Quench   17948  did not converge
Qu      17948 E=  1010598.9535765440 steps=10000 RMS=  1.5309     Markov E=    -357.3666449     t=    68043.2
Qu      17949 E=     -354.2942144593 steps=  572 RMS= 0.97122E-03 Markov E=    -357.3666449     t=    68045.0
Qu      17950 E=     -352.4636389969 steps=  447 RMS= 0.83951E-03 Markov E=    -357.3666449     t=    68046.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      17951 E=     -357.3666530140 steps=  460 RMS= 0.81799E-03 Markov E=    -357.3666449     t=    68047.7
Qu      17952 E=     -354.2940652844 steps=  472 RMS= 0.98742E-03 Markov E=    -357.3666530     t=    68049.0
Qu      17953 E=     2158.7672040936 steps=  571 RMS= 0.97085E-03 Markov E=    -357.3666530     t=    68050.8
Qu      17954 E=     -342.3844721085 steps=  606 RMS= 0.67687E-03 Markov E=    -357.3666530     t=    68052.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17955  did not converge
Qu      17955 E=   555632.9085279559 steps= 8516 RMS= 0.10582E-01 Markov E=    -357.3666530     t=    68090.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17956  did not converge
Qu      17956 E=   555617.7013975095 steps= 9135 RMS= 0.12966E-01 Markov E=    -357.3666530     t=    68132.4
Qu      17957 E=     -351.6877158486 steps=  533 RMS= 0.98774E-03 Markov E=    -357.3666530     t=    68134.0
Qu      17958 E=     -348.9165901678 steps=  625 RMS= 0.93218E-03 Markov E=    -357.3666530     t=    68136.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17959  did not converge
Qu      17959 E=     -341.7795230030 steps=  982 RMS= 0.71381E-02 Markov E=    -357.3666530     t=    68139.7
Qu      17960 E=     -354.2940746070 steps=  480 RMS= 0.98366E-03 Markov E=    -357.3666530     t=    68141.1
Qu      17961 E=     -352.5159086591 steps=  416 RMS= 0.97800E-03 Markov E=    -357.3666530     t=    68142.3
Qu      17962 E=     -342.0272638148 steps=  698 RMS= 0.81430E-03 Markov E=    -357.3666530     t=    68144.6
Qu      17963 E=     2115.2364701235 steps=  668 RMS= 0.99550E-03 Markov E=    -357.3666530     t=    68146.9
Qu      17964 E=     -351.6148838331 steps=  604 RMS= 0.68069E-03 Markov E=    -357.3666530     t=    68148.8
Qu      17965 E=     -348.2828898449 steps=  617 RMS= 0.90304E-03 Markov E=    -357.3666530     t=    68150.8
Qu      17966 E=     -348.8351155540 steps=  935 RMS= 0.93435E-03 Markov E=    -357.3666530     t=    68154.2
Qu      17967 E=     -350.5755002966 steps=  568 RMS= 0.87196E-03 Markov E=    -357.3666530     t=    68155.9
Qu      17968 E=     -357.3665918296 steps=  408 RMS= 0.91360E-03 Markov E=    -357.3666530     t=    68157.0
Qu      17969 E=     -357.3884869432 steps=  396 RMS= 0.97469E-03 Markov E=    -357.3665918     t=    68158.1
Qu      17970 E=     -357.3666515277 steps=  636 RMS= 0.78783E-03 Markov E=    -357.3884869     t=    68160.1
Qu      17971 E=     -345.5912059981 steps=  739 RMS= 0.93678E-03 Markov E=    -357.3666515     t=    68162.5
Qu      17972 E=     -351.3691566021 steps=  710 RMS= 0.85372E-03 Markov E=    -357.3666515     t=    68165.0
Qu      17973 E=     -357.3666496179 steps=  571 RMS= 0.83156E-03 Markov E=    -357.3666515     t=    68166.7
Qu      17974 E=     -357.3666598297 steps=  612 RMS= 0.90126E-03 Markov E=    -357.3666496     t=    68168.7
Qu      17975 E=     -347.1977049401 steps=  464 RMS= 0.96967E-03 Markov E=    -357.3666598     t=    68170.0
Qu      17976 E=     -357.3884647551 steps=  326 RMS= 0.88920E-03 Markov E=    -357.3666598     t=    68170.8
Qu      17977 E=     -357.3667653519 steps=  613 RMS= 0.64220E-03 Markov E=    -357.3884648     t=    68172.8
Qu      17978 E=     -357.3666454778 steps=  477 RMS= 0.98776E-03 Markov E=    -357.3667654     t=    68174.2
Qu      17979 E=     -351.6148914660 steps=  723 RMS= 0.95900E-03 Markov E=    -357.3666455     t=    68176.6
Qu      17980 E=     -357.3666219435 steps=  369 RMS= 0.99920E-03 Markov E=    -357.3666455     t=    68177.6
Qu      17981 E=     -355.2613675236 steps=  725 RMS= 0.71547E-03 Markov E=    -357.3666219     t=    68180.0
Qu      17982 E=     -342.9808365323 steps=  608 RMS= 0.92570E-03 Markov E=    -357.3666219     t=    68182.0
Qu      17983 E=     -352.4636380315 steps=  524 RMS= 0.95230E-03 Markov E=    -357.3666219     t=    68183.6
Qu      17984 E=     -350.7339844832 steps=  501 RMS= 0.95416E-03 Markov E=    -357.3666219     t=    68185.1
Qu      17985 E=     -354.2940736682 steps=  564 RMS= 0.95398E-03 Markov E=    -357.3666219     t=    68186.9
Qu      17986 E=     -351.6148657593 steps=  599 RMS= 0.81284E-03 Markov E=    -357.3666219     t=    68188.8
Qu      17987 E=     -357.3666185109 steps=  367 RMS= 0.97428E-03 Markov E=    -357.3666219     t=    68189.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   17988  did not converge
Qu      17988 E=     1954.2870845358 steps=   77 RMS=  7636.8     Markov E=    -357.3666185     t=    68190.5
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      17989 E=     -347.8820999469 steps=  520 RMS= 0.94375E-03 Markov E=    -357.3666185     t=    68192.0
Qu      17990 E=     -357.3884705068 steps=  346 RMS= 0.89511E-03 Markov E=    -357.3666185     t=    68192.9
Qu      17991 E=     -350.2392066008 steps=  416 RMS= 0.98972E-03 Markov E=    -357.3884705     t=    68194.0
Qu      17992 E=     -339.8638470374 steps=  549 RMS= 0.93743E-03 Markov E=    -357.3884705     t=    68195.8
Qu      17993 E=     -353.5400458960 steps=  728 RMS= 0.90563E-03 Markov E=    -357.3884705     t=    68198.2
Qu      17994 E=     -354.2939496275 steps=  389 RMS= 0.97854E-03 Markov E=    -357.3884705     t=    68199.3
Qu      17995 E=     -340.8285921075 steps=  739 RMS= 0.75308E-03 Markov E=    -357.3884705     t=    68201.7
Qu      17996 E=     -357.3666442777 steps=  485 RMS= 0.96187E-03 Markov E=    -357.3884705     t=    68203.1
Qu      17997 E=     -354.8345016302 steps=  499 RMS= 0.94819E-03 Markov E=    -357.3666443     t=    68204.5
Qu      17998 E=     -357.3666584411 steps=  446 RMS= 0.77079E-03 Markov E=    -357.3666443     t=    68205.8
Qu      17999 E=     -354.2944471168 steps=  657 RMS= 0.98873E-03 Markov E=    -357.3666584     t=    68208.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18000  did not converge
Qu      18000 E=     -351.8406971891 steps=  984 RMS= 0.16044E-01 Markov E=    -357.3666584     t=    68211.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      18001 E=     -357.3884799741 steps=  484 RMS= 0.88698E-03 Markov E=    -357.3666584     t=    68213.1
Qu      18002 E=     -351.2309296603 steps=  643 RMS= 0.79091E-03 Markov E=    -357.3884800     t=    68215.1
Qu      18003 E=     -357.3666530763 steps=  466 RMS= 0.98362E-03 Markov E=    -357.3884800     t=    68216.5
Qu      18004 E=     -357.3666619736 steps=  661 RMS= 0.56914E-03 Markov E=    -357.3666531     t=    68218.7
Qu      18005 E=     2157.1446033822 steps=  726 RMS= 0.90340E-03 Markov E=    -357.3666620     t=    68221.1
Qu      18006 E=     -354.2940467223 steps=  478 RMS= 0.98488E-03 Markov E=    -357.3666620     t=    68222.5
Qu      18007 E=     -351.6148917042 steps=  421 RMS= 0.98386E-03 Markov E=    -357.3666620     t=    68223.7
Qu      18008 E=     -346.5023044505 steps=  467 RMS= 0.95418E-03 Markov E=    -357.3666620     t=    68225.0
Qu      18009 E=     -349.5176882804 steps=  454 RMS= 0.78533E-03 Markov E=    -357.3666620     t=    68226.3
Qu      18010 E=     -353.8831644202 steps=  499 RMS= 0.98309E-03 Markov E=    -357.3666620     t=    68227.8
Qu      18011 E=     -352.9011948038 steps=  568 RMS= 0.87398E-03 Markov E=    -357.3666620     t=    68229.5
Qu      18012 E=     -353.7325420707 steps=  732 RMS= 0.91482E-03 Markov E=    -357.3666620     t=    68232.0
Qu      18013 E=     -357.3666387115 steps=  379 RMS= 0.95461E-03 Markov E=    -357.3666620     t=    68233.0
Qu      18014 E=     -346.2591577944 steps=  520 RMS= 0.93365E-03 Markov E=    -357.3666387     t=    68234.6
Qu      18015 E=     -356.0126748549 steps=  459 RMS= 0.91417E-03 Markov E=    -357.3666387     t=    68235.9
Qu      18016 E=     -341.8738274418 steps=  746 RMS= 0.71155E-03 Markov E=    -357.3666387     t=    68238.4
Qu      18017 E=     -352.4636124468 steps=  700 RMS= 0.92366E-03 Markov E=    -357.3666387     t=    68240.7
Qu      18018 E=     -347.3793893133 steps=  655 RMS= 0.55558E-03 Markov E=    -357.3666387     t=    68242.9
Qu      18019 E=     -357.0282751247 steps=  452 RMS= 0.72487E-03 Markov E=    -357.3666387     t=    68244.2
Qu      18020 E=     -353.7685222167 steps=  608 RMS= 0.98014E-03 Markov E=    -357.0282751     t=    68246.2
Qu      18021 E=     -344.5994268695 steps=  482 RMS= 0.76673E-03 Markov E=    -357.0282751     t=    68247.5
Qu      18022 E=     -352.4636695563 steps=  569 RMS= 0.71195E-03 Markov E=    -357.0282751     t=    68249.3
Qu      18023 E=     -357.0281977331 steps=  453 RMS= 0.88658E-03 Markov E=    -357.0282751     t=    68250.6
Qu      18024 E=     -349.3473206030 steps=  694 RMS= 0.74585E-03 Markov E=    -357.0281977     t=    68252.9
Qu      18025 E=     -350.7754506746 steps=  436 RMS= 0.99064E-03 Markov E=    -357.0281977     t=    68254.0
Qu      18026 E=     -350.7755594404 steps=  441 RMS= 0.78166E-03 Markov E=    -350.7754507     t=    68255.2
Qu      18027 E=     -351.8274203410 steps=  791 RMS= 0.64650E-03 Markov E=    -350.7755594     t=    68257.9
Qu      18028 E=     -335.5140483393 steps=  642 RMS= 0.83868E-03 Markov E=    -351.8274203     t=    68260.1
Qu      18029 E=     -346.5822068077 steps=  528 RMS= 0.73967E-03 Markov E=    -351.8274203     t=    68261.7
Qu      18030 E=     -339.0645223224 steps=  778 RMS= 0.63118E-03 Markov E=    -351.8274203     t=    68264.3
Qu      18031 E=     2139.1905122378 steps=  887 RMS= 0.61207E-03 Markov E=    -351.8274203     t=    68267.5
Qu      18032 E=     -351.8242730772 steps=  354 RMS= 0.68045E-03 Markov E=    -351.8274203     t=    68268.4
Qu      18033 E=     -351.8243074066 steps=  496 RMS= 0.94389E-03 Markov E=    -351.8242731     t=    68269.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18034  did not converge
Qu      18034 E=   418493.1935597412 steps= 7959 RMS= 0.76085E-02 Markov E=    -351.8243074     t=    68305.0
Qu      18035 E=     -356.7163756538 steps=  489 RMS= 0.81709E-03 Markov E=    -351.8243074     t=    68306.4
Qu      18036 E=     -351.8243160789 steps=  508 RMS= 0.73657E-03 Markov E=    -356.7163757     t=    68307.9
Qu      18037 E=     -356.7163820174 steps=  564 RMS= 0.83990E-03 Markov E=    -356.7163757     t=    68309.6
Qu      18038 E=     -339.7537595004 steps=  515 RMS= 0.90326E-03 Markov E=    -356.7163820     t=    68311.1
Qu      18039 E=     -357.3666424970 steps=  525 RMS= 0.68733E-03 Markov E=    -356.7163820     t=    68312.7
Qu      18040 E=     -357.3666331588 steps=  607 RMS= 0.95058E-03 Markov E=    -357.3666425     t=    68314.7
Qu      18041 E=     -357.3666531793 steps=  429 RMS= 0.68225E-03 Markov E=    -357.3666332     t=    68315.8
Qu      18042 E=     -347.8801610187 steps=  540 RMS= 0.83921E-03 Markov E=    -357.3666532     t=    68317.4
Qu      18043 E=     -356.2109029437 steps=  516 RMS= 0.96086E-03 Markov E=    -357.3666532     t=    68319.0
Qu      18044 E=     -355.5088277478 steps=  518 RMS= 0.85019E-03 Markov E=    -356.2109029     t=    68320.6
Qu      18045 E=     -350.8755654932 steps=  372 RMS= 0.66490E-03 Markov E=    -356.2109029     t=    68321.5
Qu      18046 E=     -353.9557040098 steps=  642 RMS= 0.99230E-03 Markov E=    -356.2109029     t=    68323.7
Qu      18047 E=     -355.5088013058 steps=  368 RMS= 0.88670E-03 Markov E=    -353.9557040     t=    68324.6
Qu      18048 E=     -353.9557208509 steps=  511 RMS= 0.74584E-03 Markov E=    -355.5088013     t=    68326.2
Qu      18049 E=     -353.6688595934 steps=  794 RMS= 0.94188E-03 Markov E=    -353.9557209     t=    68328.9
Qu      18050 E=     -355.2394953334 steps=  613 RMS= 0.98925E-03 Markov E=    -353.6688596     t=    68330.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      18051 E=   148767.5325319654 steps= 4461 RMS= 0.52114E-03 Markov E=    -355.2394953     t=    68350.6
Qu      18052 E=     -348.8824718654 steps=  847 RMS= 0.86086E-03 Markov E=    -355.2394953     t=    68353.7
WARNING - Quench   18053  did not converge
Qu      18053 E=  1713586.8323328610 steps=10000 RMS=  1.2070     Markov E=    -355.2394953     t=    68398.0
Qu      18054 E=     -355.1607004143 steps=  435 RMS= 0.73096E-03 Markov E=    -355.2394953     t=    68399.2
Qu      18055 E=     -356.0255697352 steps=  731 RMS= 0.98011E-03 Markov E=    -355.1607004     t=    68401.7
Qu      18056 E=     -332.0686149445 steps=  608 RMS= 0.99793E-03 Markov E=    -356.0255697     t=    68403.7
Qu      18057 E=     -357.3666455570 steps=  383 RMS= 0.92284E-03 Markov E=    -356.0255697     t=    68404.7
Qu      18058 E=     -353.6316376493 steps=  763 RMS= 0.85926E-03 Markov E=    -357.3666456     t=    68407.2
Qu      18059 E=     -351.0307856160 steps=  683 RMS= 0.79810E-03 Markov E=    -357.3666456     t=    68409.4
Qu      18060 E=     2156.1990778693 steps=  618 RMS= 0.86061E-03 Markov E=    -357.3666456     t=    68411.4
Qu      18061 E=     -354.2940582859 steps=  479 RMS= 0.98174E-03 Markov E=    -357.3666456     t=    68412.8
Qu      18062 E=     -352.4635837523 steps=  451 RMS= 0.94424E-03 Markov E=    -357.3666456     t=    68414.1
Qu      18063 E=     1602.2687405825 steps=  781 RMS= 0.89784E-03 Markov E=    -357.3666456     t=    68416.8
Qu      18064 E=     -352.9098566389 steps=  667 RMS= 0.80271E-03 Markov E=    -357.3666456     t=    68419.1
Qu      18065 E=     -339.9584932322 steps=  711 RMS= 0.92981E-03 Markov E=    -357.3666456     t=    68421.4
Qu      18066 E=     -338.7832192106 steps=  687 RMS= 0.94847E-03 Markov E=    -357.3666456     t=    68423.8
Qu      18067 E=     -348.3963950195 steps=  870 RMS= 0.78714E-03 Markov E=    -357.3666456     t=    68426.9
Qu      18068 E=     -349.9888768652 steps=  530 RMS= 0.93913E-03 Markov E=    -357.3666456     t=    68428.5
Qu      18069 E=     -343.2397497558 steps=  642 RMS= 0.91065E-03 Markov E=    -357.3666456     t=    68430.6
Qu      18070 E=     -349.5176288255 steps=  489 RMS= 0.90587E-03 Markov E=    -357.3666456     t=    68432.1
Qu      18071 E=     -340.1810795521 steps=  791 RMS= 0.79365E-03 Markov E=    -357.3666456     t=    68434.8
Qu      18072 E=     -356.1793743442 steps=  436 RMS= 0.92444E-03 Markov E=    -357.3666456     t=    68436.1
Qu      18073 E=     -356.0600986690 steps=  461 RMS= 0.89893E-03 Markov E=    -356.1793743     t=    68437.4
Qu      18074 E=     -347.4607956085 steps=  733 RMS= 0.92796E-03 Markov E=    -356.0600987     t=    68439.9
Qu      18075 E=     -356.0600500279 steps=  396 RMS= 0.97774E-03 Markov E=    -356.0600987     t=    68441.0
Qu      18076 E=     -353.6875297330 steps=  415 RMS= 0.91778E-03 Markov E=    -356.0600500     t=    68442.1
Qu      18077 E=     -350.9496664668 steps=  479 RMS= 0.71691E-03 Markov E=    -356.0600500     t=    68443.5
Qu      18078 E=     -337.3883499038 steps=  583 RMS= 0.86841E-03 Markov E=    -356.0600500     t=    68445.4
Qu      18079 E=     -352.2687127669 steps=  480 RMS= 0.90176E-03 Markov E=    -356.0600500     t=    68446.8
Qu      18080 E=     -342.0295548940 steps=  666 RMS= 0.97275E-03 Markov E=    -356.0600500     t=    68449.0
Qu      18081 E=     3019.8892882135 steps=  698 RMS= 0.87272E-03 Markov E=    -356.0600500     t=    68451.4
Qu      18082 E=     -355.0602135047 steps=  449 RMS= 0.97195E-03 Markov E=    -356.0600500     t=    68452.6
Qu      18083 E=     -350.2508298195 steps=  643 RMS= 0.62063E-03 Markov E=    -355.0602135     t=    68454.7
Qu      18084 E=     -355.0189914932 steps=  421 RMS= 0.84627E-03 Markov E=    -355.0602135     t=    68455.8
Qu      18085 E=     -349.8879636779 steps=  608 RMS= 0.57771E-03 Markov E=    -355.0189915     t=    68457.7
Qu      18086 E=     -355.0602355117 steps=  575 RMS= 0.82261E-03 Markov E=    -355.0189915     t=    68459.5
Qu      18087 E=     3007.0197495215 steps= 1026 RMS= 0.40965E-03 Markov E=    -355.0602355     t=    68463.3
Qu      18088 E=     -351.5462665453 steps=  621 RMS= 0.93205E-03 Markov E=    -355.0602355     t=    68465.3
Qu      18089 E=     -351.5462423946 steps=  623 RMS= 0.97309E-03 Markov E=    -355.0602355     t=    68467.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18090  did not converge
Qu      18090 E=     3326.1177786701 steps=  991 RMS= 0.82507E-01 Markov E=    -355.0602355     t=    68471.1
Qu      18091 E=     -341.3078388622 steps=  628 RMS= 0.80130E-03 Markov E=    -355.0602355     t=    68473.2
Qu      18092 E=     -349.9021382186 steps=  679 RMS= 0.77064E-03 Markov E=    -355.0602355     t=    68475.5
Qu      18093 E=     -351.5462641279 steps=  699 RMS= 0.90520E-03 Markov E=    -355.0602355     t=    68477.8
Qu      18094 E=     -350.2660818604 steps=  381 RMS= 0.87669E-03 Markov E=    -355.0602355     t=    68478.8
Qu      18095 E=     -346.3383287569 steps=  749 RMS= 0.73374E-03 Markov E=    -355.0602355     t=    68481.3
Qu      18096 E=     -319.8234459364 steps= 1176 RMS= 0.95049E-03 Markov E=    -355.0602355     t=    68485.8
Qu      18097 E=     -348.8480211829 steps=  647 RMS= 0.77356E-03 Markov E=    -355.0602355     t=    68487.9
Qu      18098 E=     -355.0600613123 steps=  499 RMS= 0.93831E-03 Markov E=    -355.0602355     t=    68489.3
Qu      18099 E=     -350.8246292493 steps=  947 RMS= 0.84503E-03 Markov E=    -355.0600613     t=    68492.6
Qu      18100 E=     -355.0600368504 steps=  626 RMS= 0.99267E-03 Markov E=    -355.0600613     t=    68494.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      18101 E=     -355.2916841791 steps=  748 RMS= 0.64593E-03 Markov E=    -355.0600369     t=    68497.1
Qu      18102 E=     -355.7034845317 steps=  398 RMS= 0.93288E-03 Markov E=    -355.2916842     t=    68498.2
Qu      18103 E=     -350.5299244399 steps=  654 RMS= 0.88815E-03 Markov E=    -355.7034845     t=    68500.3
Qu      18104 E=     -340.8842462079 steps=  917 RMS= 0.92879E-03 Markov E=    -355.7034845     t=    68503.7
Qu      18105 E=     -353.0090135507 steps=  583 RMS= 0.99574E-03 Markov E=    -355.7034845     t=    68505.5
Qu      18106 E=     -353.8204710736 steps=  470 RMS= 0.98541E-03 Markov E=    -355.7034845     t=    68506.9
Qu      18107 E=     -354.5022729075 steps=  530 RMS= 0.74838E-03 Markov E=    -355.7034845     t=    68508.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      18108 E=   389759.4994035838 steps= 8894 RMS= 0.76219E-03 Markov E=    -354.5022729     t=    68548.5
Qu      18109 E=     -352.4467442584 steps=  358 RMS= 0.86988E-03 Markov E=    -354.5022729     t=    68549.5
Qu      18110 E=     -345.1328952998 steps=  641 RMS= 0.86098E-03 Markov E=    -354.5022729     t=    68551.6
Qu      18111 E=     -339.4907779906 steps=  517 RMS= 0.83369E-03 Markov E=    -354.5022729     t=    68553.1
Qu      18112 E=     -354.5028051467 steps=  608 RMS= 0.94503E-03 Markov E=    -354.5022729     t=    68555.0
Qu      18113 E=     -354.5010170621 steps=  409 RMS= 0.87751E-03 Markov E=    -354.5028051     t=    68556.1
Qu      18114 E=     -354.5010313727 steps=  426 RMS= 0.90120E-03 Markov E=    -354.5010171     t=    68557.3
Qu      18115 E=     -351.0263959957 steps=  757 RMS= 0.92133E-03 Markov E=    -354.5010314     t=    68559.9
Qu      18116 E=     -349.7017508403 steps=  516 RMS= 0.98725E-03 Markov E=    -354.5010314     t=    68561.5
Qu      18117 E=     -354.5010288630 steps=  395 RMS= 0.71408E-03 Markov E=    -354.5010314     t=    68562.5
Qu      18118 E=     2166.4501618238 steps=  609 RMS= 0.97570E-03 Markov E=    -354.5010289     t=    68564.4
Qu      18119 E=     -354.5010394935 steps=  376 RMS= 0.63559E-03 Markov E=    -354.5010289     t=    68565.4
Qu      18120 E=     -354.5010208648 steps=  754 RMS= 0.87391E-03 Markov E=    -354.5010395     t=    68568.0
Qu      18121 E=     -348.4638939888 steps=  515 RMS= 0.95350E-03 Markov E=    -354.5010209     t=    68569.6
Qu      18122 E=     -343.3810164136 steps=  601 RMS= 0.87768E-03 Markov E=    -354.5010209     t=    68571.6
Qu      18123 E=     -354.5009726118 steps=  438 RMS= 0.89220E-03 Markov E=    -354.5010209     t=    68572.8
Qu      18124 E=     -348.8345969645 steps=  575 RMS= 0.93238E-03 Markov E=    -354.5009726     t=    68574.6
Qu      18125 E=     -344.6118351487 steps=  588 RMS= 0.85814E-03 Markov E=    -354.5009726     t=    68576.5
Qu      18126 E=     -352.4467972605 steps=  445 RMS= 0.72274E-03 Markov E=    -354.5009726     t=    68577.7
Qu      18127 E=     -354.5010538906 steps=  472 RMS= 0.95202E-03 Markov E=    -354.5009726     t=    68579.1
Qu      18128 E=     -344.1528459178 steps=  792 RMS= 0.80056E-03 Markov E=    -354.5010539     t=    68581.7
Qu      18129 E=     -354.2908297934 steps=  851 RMS= 0.85263E-03 Markov E=    -354.5010539     t=    68584.7
Qu      18130 E=     -343.3062829893 steps=  775 RMS= 0.98020E-03 Markov E=    -354.2908298     t=    68587.4
Qu      18131 E=     -354.2471470141 steps=  459 RMS= 0.79368E-03 Markov E=    -354.2908298     t=    68588.7
Qu      18132 E=     -354.4231558854 steps=  799 RMS= 0.87201E-03 Markov E=    -354.2471470     t=    68591.4
Qu      18133 E=     -346.7677961390 steps=  421 RMS= 0.99822E-03 Markov E=    -354.4231559     t=    68592.6
Qu      18134 E=     -351.9244657785 steps=  599 RMS= 0.95020E-03 Markov E=    -354.4231559     t=    68594.5
Qu      18135 E=     -343.2903205727 steps=  504 RMS= 0.93304E-03 Markov E=    -354.4231559     t=    68596.1
Qu      18136 E=     -349.7017665253 steps=  409 RMS= 0.94136E-03 Markov E=    -354.4231559     t=    68597.2
Qu      18137 E=     -350.0246631388 steps=  439 RMS= 0.99295E-03 Markov E=    -354.4231559     t=    68598.4
Qu      18138 E=     -349.2394218241 steps=  526 RMS= 0.83396E-03 Markov E=    -354.4231559     t=    68600.0
Qu      18139 E=     -354.1889644565 steps=  555 RMS= 0.88955E-03 Markov E=    -354.4231559     t=    68601.7
Qu      18140 E=     -354.1889344216 steps=  727 RMS= 0.99285E-03 Markov E=    -354.1889645     t=    68604.2
Qu      18141 E=     -354.1889844852 steps=  489 RMS= 0.85442E-03 Markov E=    -354.1889344     t=    68605.6
Qu      18142 E=     -339.0201764174 steps=  622 RMS= 0.96619E-03 Markov E=    -354.1889845     t=    68607.5
Qu      18143 E=     -334.4768749894 steps=  845 RMS= 0.92875E-03 Markov E=    -354.1889845     t=    68610.5
Qu      18144 E=     -355.0601494310 steps=  699 RMS= 0.88656E-03 Markov E=    -354.1889845     t=    68612.8
Qu      18145 E=     -355.0605787986 steps=  639 RMS= 0.90582E-03 Markov E=    -355.0601494     t=    68614.9
Qu      18146 E=     -355.0602178062 steps=  431 RMS= 0.99331E-03 Markov E=    -355.0605788     t=    68616.1
Qu      18147 E=     -356.0601079034 steps=  545 RMS= 0.95385E-03 Markov E=    -355.0602178     t=    68617.8
Qu      18148 E=     -348.4970508660 steps=  458 RMS= 0.84414E-03 Markov E=    -356.0601079     t=    68619.1
Qu      18149 E=     -356.0663512061 steps=  616 RMS= 0.97942E-03 Markov E=    -356.0601079     t=    68621.1
Qu      18150 E=     -356.0635477894 steps=  758 RMS= 0.92488E-03 Markov E=    -356.0663512     t=    68623.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      18151 E=     -348.6690045769 steps=  727 RMS= 0.99898E-03 Markov E=    -356.0635478     t=    68626.2
Qu      18152 E=     -351.5462428647 steps=  469 RMS= 0.97011E-03 Markov E=    -356.0635478     t=    68627.5
Qu      18153 E=     -353.2050124313 steps=  686 RMS= 0.85212E-03 Markov E=    -356.0635478     t=    68629.7
Qu      18154 E=     3323.3757383212 steps=  876 RMS= 0.93307E-03 Markov E=    -356.0635478     t=    68633.0
Qu      18155 E=     -344.6065487768 steps=  767 RMS= 0.99693E-03 Markov E=    -356.0635478     t=    68635.6
Qu      18156 E=     -339.3810321129 steps=  896 RMS= 0.95651E-03 Markov E=    -356.0635478     t=    68638.8
Qu      18157 E=     -351.8351642431 steps=  505 RMS= 0.95318E-03 Markov E=    -356.0635478     t=    68640.3
Qu      18158 E=     -351.0460225702 steps=  476 RMS= 0.93654E-03 Markov E=    -356.0635478     t=    68641.6
Qu      18159 E=     -349.9408520602 steps=  491 RMS= 0.92670E-03 Markov E=    -356.0635478     t=    68643.1
Qu      18160 E=     -352.4858902031 steps=  394 RMS= 0.90172E-03 Markov E=    -356.0635478     t=    68644.1
Qu      18161 E=     -352.2687567994 steps=  680 RMS= 0.73481E-03 Markov E=    -356.0635478     t=    68646.4
Qu      18162 E=     -354.7876073692 steps=  547 RMS= 0.90660E-03 Markov E=    -356.0635478     t=    68648.1
Qu      18163 E=     -344.0362239511 steps=  524 RMS= 0.99979E-03 Markov E=    -356.0635478     t=    68649.7
Qu      18164 E=     -348.2026466254 steps=  423 RMS= 0.71401E-03 Markov E=    -356.0635478     t=    68650.9
Qu      18165 E=     -356.1793400102 steps=  452 RMS= 0.99779E-03 Markov E=    -356.0635478     t=    68652.2
Qu      18166 E=     -355.0602259400 steps=  583 RMS= 0.87814E-03 Markov E=    -356.1793400     t=    68654.0
Qu      18167 E=     -337.5913268345 steps=  684 RMS= 0.83876E-03 Markov E=    -355.0602259     t=    68656.3
Qu      18168 E=     -353.0091276416 steps=  653 RMS= 0.89458E-03 Markov E=    -355.0602259     t=    68658.4
Qu      18169 E=     -355.0601974355 steps=  680 RMS= 0.81895E-03 Markov E=    -355.0602259     t=    68660.7
Qu      18170 E=     -351.5462244023 steps=  500 RMS= 0.79557E-03 Markov E=    -355.0601974     t=    68662.2
Qu      18171 E=     -341.6910082770 steps=  512 RMS= 0.99565E-03 Markov E=    -355.0601974     t=    68663.8
Qu      18172 E=     -350.2661538724 steps=  470 RMS= 0.93901E-03 Markov E=    -355.0601974     t=    68665.2
Qu      18173 E=     -349.4482117894 steps=  631 RMS= 0.88859E-03 Markov E=    -355.0601974     t=    68667.1
Qu      18174 E=     -342.5555034093 steps=  635 RMS= 0.92586E-03 Markov E=    -355.0601974     t=    68669.2
Qu      18175 E=     -346.3086599244 steps=  889 RMS= 0.87004E-03 Markov E=    -355.0601974     t=    68672.3
Qu      18176 E=     -355.0602288105 steps=  631 RMS= 0.82284E-03 Markov E=    -355.0601974     t=    68674.3
Qu      18177 E=     -352.9678019206 steps=  388 RMS= 0.89219E-03 Markov E=    -355.0602288     t=    68675.4
Qu      18178 E=     -355.0699846180 steps=  648 RMS= 0.86100E-03 Markov E=    -355.0602288     t=    68677.4
Qu      18179 E=     -355.0671441400 steps=  701 RMS= 0.81612E-03 Markov E=    -355.0699846     t=    68679.7
Qu      18180 E=     -355.0602169769 steps=  468 RMS= 0.84490E-03 Markov E=    -355.0671441     t=    68681.0
Qu      18181 E=     -349.1587810296 steps=  534 RMS= 0.81266E-03 Markov E=    -355.0602170     t=    68682.6
Qu      18182 E=     -349.3366161686 steps=  637 RMS= 0.98996E-03 Markov E=    -355.0602170     t=    68684.6
WARNING - Quench   18183  did not converge
Qu      18183 E=   965805.2403863135 steps=10000 RMS= 0.10973     Markov E=    -355.0602170     t=    68728.9
Qu      18184 E=     -342.7224967967 steps=  671 RMS= 0.81413E-03 Markov E=    -355.0602170     t=    68731.1
Qu      18185 E=     -356.1794152033 steps=  478 RMS= 0.98888E-03 Markov E=    -355.0602170     t=    68732.5
Qu      18186 E=     -356.1810374963 steps=  643 RMS= 0.99907E-03 Markov E=    -356.1794152     t=    68734.5
Qu      18187 E=     -351.5462400424 steps=  371 RMS= 0.98414E-03 Markov E=    -356.1810375     t=    68735.5
Qu      18188 E=     -338.9465238653 steps=  684 RMS= 0.90826E-03 Markov E=    -356.1810375     t=    68737.7
Qu      18189 E=     -353.0090241851 steps=  517 RMS= 0.90542E-03 Markov E=    -356.1810375     t=    68739.3
Qu      18190 E=     -353.0090028155 steps=  449 RMS= 0.77442E-03 Markov E=    -353.0090242     t=    68740.5
Qu      18191 E=     -356.0632352603 steps=  793 RMS= 0.99908E-03 Markov E=    -353.0090028     t=    68743.3
Qu      18192 E=     -350.8205708756 steps=  563 RMS= 0.65366E-03 Markov E=    -356.0632353     t=    68745.0
Qu      18193 E=     2155.6714815134 steps=  923 RMS= 0.88475E-03 Markov E=    -356.0632353     t=    68748.3
Qu      18194 E=     -352.9254416992 steps=  410 RMS= 0.68476E-03 Markov E=    -356.0632353     t=    68749.5
Qu      18195 E=     -351.5462425730 steps=  498 RMS= 0.72392E-03 Markov E=    -356.0632353     t=    68750.9
Qu      18196 E=     -356.0600857189 steps=  448 RMS= 0.66812E-03 Markov E=    -356.0632353     t=    68752.2
Qu      18197 E=     -352.9254505032 steps=  481 RMS= 0.89995E-03 Markov E=    -356.0600857     t=    68753.6
Qu      18198 E=     -351.5462818306 steps=  532 RMS= 0.63899E-03 Markov E=    -356.0600857     t=    68755.2
Qu      18199 E=     -356.0600845818 steps=  432 RMS= 0.96593E-03 Markov E=    -356.0600857     t=    68756.4
Qu      18200 E=     -340.9246525837 steps=  510 RMS= 0.92499E-03 Markov E=    -356.0600846     t=    68757.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      18201 E=     -346.5823565758 steps=  476 RMS= 0.81301E-03 Markov E=    -356.0600846     t=    68759.3
Qu      18202 E=     -346.0409786390 steps=  816 RMS= 0.98266E-03 Markov E=    -356.0600846     t=    68762.2
Qu      18203 E=     -351.9527861436 steps=  465 RMS= 0.94002E-03 Markov E=    -356.0600846     t=    68763.5
Qu      18204 E=     -390.8616861779 steps=  582 RMS= 0.85220E-03 Markov E=    -356.0600846     t=    68765.4
Qu      18205 E=     -392.1812238193 steps=  617 RMS= 0.98937E-03 Markov E=    -390.8616862     t=    68767.4
Qu      18206 E=     -388.2256883122 steps=  436 RMS= 0.51824E-03 Markov E=    -392.1812238     t=    68768.7
Qu      18207 E=     -394.0705659351 steps=  732 RMS= 0.80241E-03 Markov E=    -388.2256883     t=    68771.2
Qu      18208 E=     -394.0704382342 steps=  398 RMS= 0.95945E-03 Markov E=    -394.0705659     t=    68772.3
Qu      18209 E=     -394.5600805423 steps=  433 RMS= 0.97936E-03 Markov E=    -394.0704382     t=    68773.6
Qu      18210 E=     -395.0741375937 steps=  389 RMS= 0.99047E-03 Markov E=    -394.5600805     t=    68774.6
Qu      18211 E=     -389.7538509030 steps=  473 RMS= 0.99748E-03 Markov E=    -395.0741376     t=    68776.0
Qu      18212 E=     -395.0741357708 steps=  514 RMS= 0.86048E-03 Markov E=    -395.0741376     t=    68777.6
Qu      18213 E=     -392.2369684202 steps=  671 RMS= 0.91690E-03 Markov E=    -395.0741358     t=    68779.9
Qu      18214 E=     -389.9336818858 steps=  397 RMS= 0.97307E-03 Markov E=    -395.0741358     t=    68780.9
Qu      18215 E=     2090.4177467124 steps=  450 RMS= 0.87760E-03 Markov E=    -395.0741358     t=    68782.2
Qu      18216 E=     -389.6083330347 steps=  697 RMS= 0.92896E-03 Markov E=    -395.0741358     t=    68784.5
Qu      18217 E=     -389.0866939815 steps=  500 RMS= 0.68172E-03 Markov E=    -395.0741358     t=    68786.0
Qu      18218 E=     -391.2137154669 steps=  648 RMS= 0.98654E-03 Markov E=    -395.0741358     t=    68788.2
Qu      18219 E=     -389.9336772012 steps=  584 RMS= 0.96557E-03 Markov E=    -395.0741358     t=    68790.1
Qu      18220 E=     -394.2247433296 steps=  538 RMS= 0.99623E-03 Markov E=    -395.0741358     t=    68791.8
Qu      18221 E=     -382.4745322972 steps=  439 RMS= 0.94275E-03 Markov E=    -394.2247433     t=    68793.0
Qu      18222 E=     -391.4800971763 steps=  722 RMS= 0.79257E-03 Markov E=    -394.2247433     t=    68795.5
Qu      18223 E=     -393.8190558759 steps=  410 RMS= 0.92973E-03 Markov E=    -394.2247433     t=    68796.6
Qu      18224 E=     -386.1194713531 steps=  689 RMS= 0.95547E-03 Markov E=    -393.8190559     t=    68798.8
Qu      18225 E=     -385.8947920079 steps=  591 RMS= 0.93824E-03 Markov E=    -393.8190559     t=    68800.7
Qu      18226 E=     -390.1316136727 steps=  789 RMS= 0.83659E-03 Markov E=    -393.8190559     t=    68803.4
Qu      18227 E=     -383.7688180481 steps=  536 RMS= 0.82513E-03 Markov E=    -393.8190559     t=    68805.0
Qu      18228 E=     2948.9017135786 steps=  782 RMS= 0.63351E-03 Markov E=    -393.8190559     t=    68807.7
Qu      18229 E=     -382.2563919447 steps=  650 RMS= 0.74795E-03 Markov E=    -393.8190559     t=    68809.8
Qu      18230 E=     -383.9092425292 steps=  608 RMS= 0.82227E-03 Markov E=    -393.8190559     t=    68811.8
Qu      18231 E=     -376.6132736793 steps=  493 RMS= 0.81733E-03 Markov E=    -393.8190559     t=    68813.2
Qu      18232 E=     -391.7637554121 steps=  730 RMS= 0.70726E-03 Markov E=    -393.8190559     t=    68815.7
Qu      18233 E=     -391.0857013779 steps=  616 RMS= 0.99772E-03 Markov E=    -393.8190559     t=    68817.7
Qu      18234 E=     -393.8190719935 steps=  579 RMS= 0.96370E-03 Markov E=    -393.8190559     t=    68819.6
Qu      18235 E=     -396.0195776141 steps=  592 RMS= 0.99049E-03 Markov E=    -393.8190720     t=    68821.5
Qu      18236 E=     -395.2283197256 steps=  431 RMS= 0.98831E-03 Markov E=    -396.0195776     t=    68822.7
Qu      18237 E=     -389.4945071617 steps=  813 RMS= 0.84397E-03 Markov E=    -395.2283197     t=    68825.5
Qu      18238 E=     -389.4526070233 steps=  453 RMS= 0.83955E-03 Markov E=    -395.2283197     t=    68826.8
Qu      18239 E=     -391.0857555936 steps=  596 RMS= 0.95938E-03 Markov E=    -395.2283197     t=    68828.7
Qu      18240 E=     -382.7656651981 steps=  996 RMS= 0.96909E-03 Markov E=    -395.2283197     t=    68832.3
Qu      18241 E=     -395.2283577859 steps=  687 RMS= 0.96723E-03 Markov E=    -395.2283197     t=    68834.7
Qu      18242 E=     -385.7655856227 steps=  625 RMS= 0.76592E-03 Markov E=    -395.2283578     t=    68836.7
Qu      18243 E=     -395.2283480158 steps=  361 RMS= 0.92228E-03 Markov E=    -395.2283578     t=    68837.6
Qu      18244 E=     -389.6268397428 steps=  491 RMS= 0.99731E-03 Markov E=    -395.2283480     t=    68839.1
Qu      18245 E=     -391.2852476508 steps=  763 RMS= 0.85090E-03 Markov E=    -395.2283480     t=    68841.7
Qu      18246 E=     -395.2283123760 steps=  349 RMS= 0.96144E-03 Markov E=    -395.2283480     t=    68842.6
Qu      18247 E=     -389.3381243986 steps=  820 RMS= 0.96684E-03 Markov E=    -395.2283124     t=    68845.5
WARNING - Quench   18248  did not converge
Qu      18248 E=  1613091.4761493980 steps=10000 RMS= 0.82893     Markov E=    -395.2283124     t=    68890.1
Qu      18249 E=     -391.2811183810 steps=  758 RMS= 0.96386E-03 Markov E=    -395.2283124     t=    68892.8
Qu      18250 E=     -391.8096248251 steps=  480 RMS= 0.99633E-03 Markov E=    -395.2283124     t=    68894.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      18251 E=     2115.5520540016 steps=  673 RMS= 0.95314E-03 Markov E=    -395.2283124     t=    68896.4
Qu      18252 E=     -387.2476093731 steps=  647 RMS= 0.95126E-03 Markov E=    -395.2283124     t=    68898.5
Qu      18253 E=     -389.5335870921 steps=  690 RMS= 0.97425E-03 Markov E=    -395.2283124     t=    68900.8
Qu      18254 E=     -392.9233714214 steps=  521 RMS= 0.92621E-03 Markov E=    -395.2283124     t=    68902.4
Qu      18255 E=     -391.5470033646 steps=  596 RMS= 0.62904E-03 Markov E=    -395.2283124     t=    68904.3
Qu      18256 E=     -391.6399165868 steps=  700 RMS= 0.94964E-03 Markov E=    -395.2283124     t=    68906.6
Qu      18257 E=     -387.8707774640 steps=  843 RMS= 0.88911E-03 Markov E=    -391.6399166     t=    68909.6
Qu      18258 E=     -396.8985824048 steps=  566 RMS= 0.95614E-03 Markov E=    -391.6399166     t=    68911.3
Qu      18259 E=     -396.7723523900 steps=  528 RMS= 0.71993E-03 Markov E=    -396.8985824     t=    68912.9
Qu      18260 E=     -385.0981405646 steps=  587 RMS= 0.93759E-03 Markov E=    -396.7723524     t=    68914.6
Qu      18261 E=     2121.2375598944 steps=  629 RMS= 0.77295E-03 Markov E=    -396.7723524     t=    68916.6
Qu      18262 E=     -397.7028998096 steps=  686 RMS= 0.86313E-03 Markov E=    -396.7723524     t=    68918.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18263  did not converge
Qu      18263 E=  1757286.3370449570 steps= 6737 RMS= 0.63797E-01 Markov E=    -397.7028998     t=    68948.9
Qu      18264 E=     -397.7039738524 steps=  816 RMS= 0.74592E-03 Markov E=    -397.7028998     t=    68951.8
Qu      18265 E=     -397.7485666461 steps=  497 RMS= 0.69977E-03 Markov E=    -397.7039739     t=    68953.2
Qu      18266 E=     -392.1768361739 steps=  514 RMS= 0.92919E-03 Markov E=    -397.7485666     t=    68954.8
Qu      18267 E=     -394.8036555053 steps=  384 RMS= 0.96544E-03 Markov E=    -397.7485666     t=    68955.8
Qu      18268 E=     -392.1679195247 steps=  683 RMS= 0.67381E-03 Markov E=    -397.7485666     t=    68958.0
Qu      18269 E=     -397.7486015526 steps=  532 RMS= 0.88287E-03 Markov E=    -397.7485666     t=    68959.6
Qu      18270 E=     -396.7417325566 steps=  815 RMS= 0.89538E-03 Markov E=    -397.7486016     t=    68962.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18271  did not converge
Qu      18271 E=   947629.7277486377 steps= 4889 RMS= 0.28590E-01 Markov E=    -396.7417326     t=    68984.0
Qu      18272 E=     -396.8985829012 steps=  384 RMS= 0.99869E-03 Markov E=    -396.7417326     t=    68985.0
Qu      18273 E=     -397.7028896188 steps=  486 RMS= 0.96673E-03 Markov E=    -396.8985829     t=    68986.4
Qu      18274 E=     -397.7028422176 steps=  729 RMS= 0.58620E-03 Markov E=    -397.7028896     t=    68988.9
Qu      18275 E=     -397.7027207552 steps=  511 RMS= 0.86769E-03 Markov E=    -397.7028422     t=    68990.4
Qu      18276 E=     -395.7526697538 steps=  530 RMS= 0.56720E-03 Markov E=    -397.7027208     t=    68992.0
Qu      18277 E=     -389.8658910720 steps=  468 RMS= 0.90655E-03 Markov E=    -395.7526698     t=    68993.3
Qu      18278 E=     -395.7525141601 steps=  489 RMS= 0.92611E-03 Markov E=    -395.7526698     t=    68994.8
Qu      18279 E=     -391.9423569665 steps=  784 RMS= 0.79287E-03 Markov E=    -395.7525142     t=    68997.4
Qu      18280 E=     -395.7526657812 steps=  765 RMS= 0.75785E-03 Markov E=    -395.7525142     t=    69000.0
Qu      18281 E=     -395.7526575450 steps=  542 RMS= 0.93986E-03 Markov E=    -395.7526658     t=    69001.6
Qu      18282 E=     -392.3556797643 steps=  613 RMS= 0.82066E-03 Markov E=    -395.7526575     t=    69003.6
Qu      18283 E=     -394.4326281055 steps=  514 RMS= 0.88378E-03 Markov E=    -395.7526575     t=    69005.1
Qu      18284 E=     -396.8984995677 steps=  546 RMS= 0.98667E-03 Markov E=    -394.4326281     t=    69006.7
Qu      18285 E=     -390.5415008179 steps=  463 RMS= 0.91062E-03 Markov E=    -396.8984996     t=    69008.0
Qu      18286 E=     -395.7782999026 steps=  754 RMS= 0.63385E-03 Markov E=    -396.8984996     t=    69010.5
Qu      18287 E=     -391.1372785436 steps=  627 RMS= 0.99662E-03 Markov E=    -395.7782999     t=    69012.6
Qu      18288 E=     -390.8989445970 steps=  855 RMS= 0.88106E-03 Markov E=    -395.7782999     t=    69015.7
Qu      18289 E=     -395.7525039455 steps=  521 RMS= 0.90358E-03 Markov E=    -395.7782999     t=    69017.3
Qu      18290 E=     -392.3932521806 steps=  629 RMS= 0.90609E-03 Markov E=    -395.7525039     t=    69019.2
Qu      18291 E=     -402.4863212690 steps=  797 RMS= 0.75307E-03 Markov E=    -395.7525039     t=    69022.1
Qu      18292 E=     -397.9380308447 steps=  388 RMS= 0.97210E-03 Markov E=    -402.4863213     t=    69023.1
WARNING - Quench   18293  did not converge
Qu      18293 E=  1010550.0524078080 steps=10000 RMS= 0.79349     Markov E=    -402.4863213     t=    69068.1
Qu      18294 E=     -392.3756928876 steps=  681 RMS= 0.97384E-03 Markov E=    -402.4863213     t=    69070.3
Qu      18295 E=     -397.2230095532 steps=  736 RMS= 0.94685E-03 Markov E=    -402.4863213     t=    69072.8
Qu      18296 E=     -396.1208457437 steps=  657 RMS= 0.65102E-03 Markov E=    -402.4863213     t=    69074.9
Qu      18297 E=     -385.6725274741 steps=  422 RMS= 0.82113E-03 Markov E=    -402.4863213     t=    69076.1
Qu      18298 E=     4598.0005325202 steps=  843 RMS= 0.92742E-03 Markov E=    -402.4863213     t=    69079.0
Qu      18299 E=     -393.3915478420 steps=  424 RMS= 0.90774E-03 Markov E=    -402.4863213     t=    69080.2
Qu      18300 E=     -391.3930515371 steps=  860 RMS= 0.93472E-03 Markov E=    -402.4863213     t=    69083.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      18301 E=     -388.4988623661 steps=  572 RMS= 0.94472E-03 Markov E=    -402.4863213     t=    69084.9
Qu      18302 E=     -402.4863180038 steps=  356 RMS= 0.89264E-03 Markov E=    -402.4863213     t=    69085.9
Qu      18303 E=     -401.2224398994 steps=  498 RMS= 0.99580E-03 Markov E=    -402.4863180     t=    69087.4
Qu      18304 E=     -382.2352101769 steps=  483 RMS= 0.99101E-03 Markov E=    -401.2224399     t=    69088.8
Qu      18305 E=     -401.2224103672 steps=  508 RMS= 0.98936E-03 Markov E=    -401.2224399     t=    69090.3
Qu      18306 E=     -393.0537469868 steps=  464 RMS= 0.91516E-03 Markov E=    -401.2224104     t=    69091.6
Qu      18307 E=     -396.4425371520 steps=  368 RMS= 0.87201E-03 Markov E=    -401.2224104     t=    69092.5
WARNING - Quench   18308  did not converge
Qu      18308 E=  2583726.0383068880 steps=10000 RMS=  1.6930     Markov E=    -401.2224104     t=    69137.1
Qu      18309 E=     -383.1212388790 steps=  485 RMS= 0.99471E-03 Markov E=    -401.2224104     t=    69138.6
Qu      18310 E=     -401.2224238689 steps=  311 RMS= 0.97315E-03 Markov E=    -401.2224104     t=    69139.4
Qu      18311 E=     -400.1906824458 steps=  452 RMS= 0.90225E-03 Markov E=    -401.2224239     t=    69140.7
Qu      18312 E=     -389.9024947351 steps=  649 RMS= 0.91001E-03 Markov E=    -400.1906824     t=    69142.8
Qu      18313 E=     -401.2224339944 steps=  628 RMS= 0.84504E-03 Markov E=    -400.1906824     t=    69144.9
Qu      18314 E=     -389.2724384327 steps=  862 RMS= 0.86494E-03 Markov E=    -401.2224340     t=    69147.9
Qu      18315 E=     -392.0694430757 steps=  624 RMS= 0.90434E-03 Markov E=    -401.2224340     t=    69150.0
Qu      18316 E=     -384.7122702936 steps=  527 RMS= 0.86767E-03 Markov E=    -401.2224340     t=    69151.6
Qu      18317 E=     -388.2139842518 steps=  617 RMS= 0.82744E-03 Markov E=    -401.2224340     t=    69153.6
Qu      18318 E=     -392.4326422527 steps=  811 RMS= 0.69004E-03 Markov E=    -401.2224340     t=    69156.4
Qu      18319 E=     -393.3822545672 steps=  635 RMS= 0.97891E-03 Markov E=    -401.2224340     t=    69158.4
Qu      18320 E=     -397.0511802727 steps=  566 RMS= 0.84759E-03 Markov E=    -401.2224340     t=    69160.3
Qu      18321 E=     -370.6959244914 steps=  670 RMS= 0.79337E-03 Markov E=    -397.0511803     t=    69162.5
Qu      18322 E=     -395.0025343720 steps=  531 RMS= 0.76165E-03 Markov E=    -397.0511803     t=    69164.1
Qu      18323 E=     -397.0511690056 steps=  354 RMS= 0.90744E-03 Markov E=    -397.0511803     t=    69165.1
Qu      18324 E=     -392.2943064871 steps=  798 RMS= 0.99311E-03 Markov E=    -397.0511690     t=    69167.8
Qu      18325 E=     -394.3021675606 steps=  354 RMS= 0.81631E-03 Markov E=    -397.0511690     t=    69168.7
Qu      18326 E=     -389.9694320178 steps=  953 RMS= 0.76790E-03 Markov E=    -394.3021676     t=    69172.1
Qu      18327 E=     2784.9219969835 steps=  522 RMS= 0.94006E-03 Markov E=    -394.3021676     t=    69173.7
Qu      18328 E=     -383.8253667851 steps=  655 RMS= 0.95370E-03 Markov E=    -394.3021676     t=    69175.8
Qu      18329 E=     -394.2246104310 steps=  631 RMS= 0.61706E-03 Markov E=    -394.3021676     t=    69177.9
Qu      18330 E=     -389.9287944960 steps=  663 RMS= 0.86771E-03 Markov E=    -394.2246104     t=    69180.1
Qu      18331 E=     -392.8168077957 steps=  383 RMS= 0.98364E-03 Markov E=    -394.2246104     t=    69181.1
Qu      18332 E=     -394.5045399719 steps=  646 RMS= 0.63719E-03 Markov E=    -392.8168078     t=    69183.2
Qu      18333 E=     -386.3049846601 steps=  588 RMS= 0.90540E-03 Markov E=    -394.5045400     t=    69185.0
Qu      18334 E=     -388.7389596144 steps=  508 RMS= 0.88290E-03 Markov E=    -394.5045400     t=    69186.5
Qu      18335 E=     -384.3928837157 steps=  678 RMS= 0.93811E-03 Markov E=    -394.5045400     t=    69188.7
Qu      18336 E=     -380.6102938296 steps=  508 RMS= 0.97263E-03 Markov E=    -394.5045400     t=    69190.3
Qu      18337 E=     -395.1778711039 steps=  625 RMS= 0.98963E-03 Markov E=    -394.5045400     t=    69192.3
Qu      18338 E=     -387.8152252737 steps=  864 RMS= 0.96659E-03 Markov E=    -395.1778711     t=    69195.5
WARNING - Quench   18339  did not converge
Qu      18339 E=  1456845.8186633460 steps=10000 RMS= 0.77521E-02 Markov E=    -395.1778711     t=    69239.7
Qu      18340 E=     -397.0571096472 steps=  683 RMS= 0.89619E-03 Markov E=    -395.1778711     t=    69242.0
Qu      18341 E=     -397.0406925270 steps=  479 RMS= 0.98689E-03 Markov E=    -397.0571096     t=    69243.4
Qu      18342 E=     -394.4519696663 steps=  359 RMS= 0.97076E-03 Markov E=    -397.0406925     t=    69244.3
Qu      18343 E=     -391.8045893674 steps=  486 RMS= 0.74523E-03 Markov E=    -397.0406925     t=    69245.7
Qu      18344 E=     -397.3218516258 steps=  728 RMS= 0.95062E-03 Markov E=    -397.0406925     t=    69248.2
Qu      18345 E=     -395.5949689399 steps=  491 RMS= 0.73106E-03 Markov E=    -397.3218516     t=    69249.6
Qu      18346 E=     -391.4445535515 steps=  723 RMS= 0.73111E-03 Markov E=    -395.5949689     t=    69252.0
Qu      18347 E=     -399.4502653627 steps=  664 RMS= 0.83350E-03 Markov E=    -395.5949689     t=    69254.3
Qu      18348 E=     -393.6411308453 steps=  841 RMS= 0.89609E-03 Markov E=    -399.4502654     t=    69257.3
Qu      18349 E=     -393.5661755272 steps=  445 RMS= 0.82454E-03 Markov E=    -399.4502654     t=    69258.5
Qu      18350 E=     -394.4290461803 steps=  409 RMS= 0.98229E-03 Markov E=    -399.4502654     t=    69259.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      18351 E=     3317.0701976814 steps=  696 RMS= 0.79502E-03 Markov E=    -399.4502654     t=    69262.0
Qu      18352 E=     -380.5190673720 steps=  534 RMS= 0.94105E-03 Markov E=    -399.4502654     t=    69263.6
Qu      18353 E=     -399.4803568634 steps=  432 RMS= 0.94538E-03 Markov E=    -399.4502654     t=    69264.8
Qu      18354 E=     -399.6625349835 steps=  436 RMS= 0.98790E-03 Markov E=    -399.4803569     t=    69266.0
Qu      18355 E=     -399.6625402903 steps=  563 RMS= 0.90343E-03 Markov E=    -399.6625350     t=    69267.8
Qu      18356 E=     -391.0385842503 steps=  539 RMS= 0.88994E-03 Markov E=    -399.6625403     t=    69269.5
Qu      18357 E=     -399.6625283280 steps=  438 RMS= 0.89549E-03 Markov E=    -399.6625403     t=    69270.7
Qu      18358 E=     -391.1219835430 steps=  594 RMS= 0.99848E-03 Markov E=    -399.6625283     t=    69272.6
Qu      18359 E=     -392.5424337319 steps=  675 RMS= 0.75008E-03 Markov E=    -399.6625283     t=    69274.8
Qu      18360 E=     -399.6638697042 steps=  707 RMS= 0.99399E-03 Markov E=    -399.6625283     t=    69277.2
Qu      18361 E=     -390.3068491323 steps=  584 RMS= 0.95096E-03 Markov E=    -399.6638697     t=    69279.0
Qu      18362 E=     -399.6625130294 steps=  448 RMS= 0.97337E-03 Markov E=    -399.6638697     t=    69280.3
Qu      18363 E=     -393.8382785878 steps=  401 RMS= 0.77559E-03 Markov E=    -399.6625130     t=    69281.4
Qu      18364 E=     -396.8331249814 steps=  605 RMS= 0.58841E-03 Markov E=    -399.6625130     t=    69283.4
Qu      18365 E=     -384.4039439415 steps=  733 RMS= 0.80103E-03 Markov E=    -399.6625130     t=    69285.8
Qu      18366 E=     -390.7081385799 steps=  499 RMS= 0.64383E-03 Markov E=    -399.6625130     t=    69287.3
Qu      18367 E=     -396.1077589114 steps=  457 RMS= 0.91078E-03 Markov E=    -399.6625130     t=    69288.6
Qu      18368 E=     -385.1980865120 steps=  788 RMS= 0.81256E-03 Markov E=    -399.6625130     t=    69291.3
Qu      18369 E=     -396.1226876309 steps=  635 RMS= 0.73781E-03 Markov E=    -399.6625130     t=    69293.4
Qu      18370 E=     -396.6061459186 steps=  521 RMS= 0.98810E-03 Markov E=    -399.6625130     t=    69294.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18371  did not converge
Qu      18371 E=     -386.3603028415 steps=  989 RMS= 0.75496E-02 Markov E=    -399.6625130     t=    69298.7
WARNING - Quench   18372  did not converge
Qu      18372 E=  2404332.5342351430 steps=10000 RMS=  1.1841     Markov E=    -399.6625130     t=    69342.4
Qu      18373 E=     -393.3003506335 steps=  735 RMS= 0.79864E-03 Markov E=    -399.6625130     t=    69344.9
Qu      18374 E=     -393.2957362626 steps=  539 RMS= 0.84770E-03 Markov E=    -399.6625130     t=    69346.5
Qu      18375 E=     -399.6625250627 steps=  466 RMS= 0.97932E-03 Markov E=    -399.6625130     t=    69347.9
Qu      18376 E=     -391.3253555924 steps=  413 RMS= 0.80197E-03 Markov E=    -399.6625251     t=    69349.0
Qu      18377 E=     -392.5533570807 steps=  492 RMS= 0.95610E-03 Markov E=    -399.6625251     t=    69350.4
Qu      18378 E=     -399.7767110836 steps=  965 RMS= 0.87010E-03 Markov E=    -399.6625251     t=    69353.9
Qu      18379 E=     -395.2837453715 steps=  600 RMS= 0.80568E-03 Markov E=    -399.7767111     t=    69355.8
Qu      18380 E=     -383.5309903271 steps=  542 RMS= 0.95067E-03 Markov E=    -399.7767111     t=    69357.5
Qu      18381 E=     -385.0615385835 steps=  558 RMS= 0.97915E-03 Markov E=    -399.7767111     t=    69359.1
Qu      18382 E=     -383.4264823213 steps=  818 RMS= 0.95278E-03 Markov E=    -399.7767111     t=    69361.9
Qu      18383 E=     -399.4379135785 steps=  845 RMS= 0.97118E-03 Markov E=    -399.7767111     t=    69364.9
Qu      18384 E=     -391.8517589525 steps=  420 RMS= 0.99395E-03 Markov E=    -399.4379136     t=    69366.1
Qu      18385 E=     -375.4671464126 steps=  502 RMS= 0.83855E-03 Markov E=    -399.4379136     t=    69367.6
Qu      18386 E=     -387.8353883469 steps=  661 RMS= 0.76976E-03 Markov E=    -399.4379136     t=    69369.8
Qu      18387 E=   406037.9053985754 steps= 8124 RMS= 0.68336E-03 Markov E=    -399.4379136     t=    69405.8
Qu      18388 E=   148753.3891670928 steps= 3854 RMS= 0.84710E-03 Markov E=    -399.4379136     t=    69422.6
Qu      18389 E=     -399.4569647599 steps=  399 RMS= 0.78377E-03 Markov E=    -399.4379136     t=    69423.7
Qu      18390 E=     -399.5030550350 steps=  834 RMS= 0.78879E-03 Markov E=    -399.4569648     t=    69426.6
WARNING - Quench   18391  did not converge
Qu      18391 E=  1071517.9038271550 steps=10000 RMS= 0.68707E-01 Markov E=    -399.5030550     t=    69471.2
Qu      18392 E=     -387.6473558512 steps=  709 RMS= 0.98575E-03 Markov E=    -399.5030550     t=    69473.5
Qu      18393 E=     -382.5569543967 steps=  466 RMS= 0.86413E-03 Markov E=    -399.5030550     t=    69474.8
Qu      18394 E=     -393.5172971090 steps=  453 RMS= 0.88321E-03 Markov E=    -399.5030550     t=    69476.1
Qu      18395 E=     -397.3197970198 steps=  762 RMS= 0.89504E-03 Markov E=    -399.5030550     t=    69478.7
Qu      18396 E=     -397.3027831307 steps= 1065 RMS= 0.89668E-03 Markov E=    -397.3197970     t=    69482.6
Qu      18397 E=     -388.6152247212 steps=  783 RMS= 0.97686E-03 Markov E=    -397.3027831     t=    69485.3
Qu      18398 E=     -390.9469265085 steps=  748 RMS= 0.90089E-03 Markov E=    -397.3027831     t=    69487.9
Qu      18399 E=     -390.3857259184 steps=  633 RMS= 0.83919E-03 Markov E=    -397.3027831     t=    69490.0
Qu      18400 E=     -379.1687692821 steps=  862 RMS= 0.54768E-03 Markov E=    -397.3027831     t=    69493.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      18401 E=     -397.3027748970 steps=  514 RMS= 0.90075E-03 Markov E=    -397.3027831     t=    69494.7
Qu      18402 E=     -391.1571830225 steps=  851 RMS= 0.93767E-03 Markov E=    -397.3027749     t=    69497.7
Qu      18403 E=     -399.6625461873 steps= 1033 RMS= 0.95441E-03 Markov E=    -397.3027749     t=    69501.4
Qu      18404 E=     -383.6227402487 steps=  685 RMS= 0.99419E-03 Markov E=    -399.6625462     t=    69503.7
Qu      18405 E=     -399.6625283257 steps=  416 RMS= 0.73545E-03 Markov E=    -399.6625462     t=    69504.9
Qu      18406 E=     -397.7850492626 steps=  815 RMS= 0.81325E-03 Markov E=    -399.6625283     t=    69507.7
Qu      18407 E=     -399.6625429486 steps=  727 RMS= 0.76616E-03 Markov E=    -399.6625283     t=    69510.2
Qu      18408 E=     -393.8382838573 steps=  381 RMS= 0.85731E-03 Markov E=    -399.6625429     t=    69511.2
Qu      18409 E=     -399.6087287282 steps=  521 RMS= 0.94439E-03 Markov E=    -399.6625429     t=    69512.8
Qu      18410 E=     -394.0496340448 steps=  434 RMS= 0.98990E-03 Markov E=    -399.6087287     t=    69514.0
Qu      18411 E=     -397.7846575632 steps=  341 RMS= 0.90198E-03 Markov E=    -399.6087287     t=    69514.9
Qu      18412 E=     -381.2107915990 steps=  540 RMS= 0.90530E-03 Markov E=    -399.6087287     t=    69516.5
Qu      18413 E=     -399.6625464930 steps=  707 RMS= 0.84130E-03 Markov E=    -399.6087287     t=    69518.9
Qu      18414 E=     -399.6625491688 steps= 1057 RMS= 0.95316E-03 Markov E=    -399.6625465     t=    69522.8
Qu      18415 E=     -396.8330981977 steps=  501 RMS= 0.92087E-03 Markov E=    -399.6625492     t=    69524.3
Qu      18416 E=     -391.6144894686 steps=  657 RMS= 0.98707E-03 Markov E=    -399.6625492     t=    69526.4
Qu      18417 E=   148512.2599614441 steps= 3607 RMS= 0.89777E-03 Markov E=    -399.6625492     t=    69541.8
Qu      18418 E=     -391.8584140412 steps=  643 RMS= 0.97192E-03 Markov E=    -399.6625492     t=    69544.0
Qu      18419 E=     -396.0963377812 steps=  478 RMS= 0.90188E-03 Markov E=    -399.6625492     t=    69545.4
Qu      18420 E=     -399.6625037108 steps=  760 RMS= 0.89933E-03 Markov E=    -399.6625492     t=    69548.0
WARNING - Quench   18421  did not converge
Qu      18421 E=   416608.4670336829 steps=10000 RMS= 0.16554     Markov E=    -399.6625037     t=    69591.5
Qu      18422 E=     -393.2957165335 steps=  550 RMS= 0.86188E-03 Markov E=    -399.6625037     t=    69593.2
Qu      18423 E=     -395.6999989852 steps=  554 RMS= 0.72282E-03 Markov E=    -399.6625037     t=    69594.9
Qu      18424 E=     -399.6625098901 steps=  388 RMS= 0.99458E-03 Markov E=    -399.6625037     t=    69595.9
Qu      18425 E=     -397.5454922519 steps=  506 RMS= 0.85017E-03 Markov E=    -399.6625099     t=    69597.4
Qu      18426 E=     -393.2956988171 steps=  698 RMS= 0.98858E-03 Markov E=    -399.6625099     t=    69599.7
Qu      18427 E=     -399.6625286510 steps=  494 RMS= 0.87104E-03 Markov E=    -399.6625099     t=    69601.1
Qu      18428 E=     -397.0838266116 steps=  384 RMS= 0.85495E-03 Markov E=    -399.6625287     t=    69602.2
Qu      18429 E=     -387.9644280967 steps=  670 RMS= 0.76718E-03 Markov E=    -399.6625287     t=    69604.4
Qu      18430 E=     -386.7823064093 steps=  481 RMS= 0.88872E-03 Markov E=    -399.6625287     t=    69605.8
Qu      18431 E=     -389.1400328085 steps=  671 RMS= 0.71114E-03 Markov E=    -399.6625287     t=    69607.9
Qu      18432 E=     -393.8382827918 steps=  458 RMS= 0.88558E-03 Markov E=    -399.6625287     t=    69609.2
Qu      18433 E=     -391.5352680720 steps=  902 RMS= 0.71129E-03 Markov E=    -399.6625287     t=    69612.2
Qu      18434 E=     -398.3691177712 steps=  518 RMS= 0.86393E-03 Markov E=    -399.6625287     t=    69613.8
Qu      18435 E=     -393.5675982729 steps=  524 RMS= 0.90806E-03 Markov E=    -399.6625287     t=    69615.4
Qu      18436 E=     -390.6478764346 steps=  332 RMS= 0.97684E-03 Markov E=    -399.6625287     t=    69616.2
Qu      18437 E=     -392.5533671972 steps=  603 RMS= 0.93616E-03 Markov E=    -399.6625287     t=    69618.2
Qu      18438 E=     -399.0224592380 steps=  801 RMS= 0.71627E-03 Markov E=    -399.6625287     t=    69621.0
Qu      18439 E=     -391.7833928047 steps=  668 RMS= 0.97825E-03 Markov E=    -399.6625287     t=    69623.1
Qu      18440 E=     -399.1922712157 steps=  476 RMS= 0.95362E-03 Markov E=    -399.6625287     t=    69624.5
Qu      18441 E=     -392.3237967285 steps=  474 RMS= 0.78586E-03 Markov E=    -399.1922712     t=    69625.9
WARNING - Quench   18442  did not converge
Qu      18442 E=  4595376.8283415810 steps=10000 RMS=  22.212     Markov E=    -399.1922712     t=    69671.7
WARNING - Quench   18443  did not converge
Qu      18443 E=  2404326.4921178630 steps=10000 RMS= 0.39708     Markov E=    -399.1922712     t=    69715.7
Qu      18444 E=     -392.5895611495 steps=  875 RMS= 0.34162E-03 Markov E=    -399.1922712     t=    69718.8
WARNING - Quench   18445  did not converge
Qu      18445 E=  1338448.5445087140 steps=10000 RMS= 0.54782     Markov E=    -399.1922712     t=    69762.9
Qu      18446 E=     -397.7846594615 steps=  642 RMS= 0.89051E-03 Markov E=    -399.1922712     t=    69765.0
Qu      18447 E=     -399.1922807096 steps=  407 RMS= 0.80711E-03 Markov E=    -399.1922712     t=    69766.1
Qu      18448 E=     -394.9534139572 steps=  816 RMS= 0.78780E-03 Markov E=    -399.1922807     t=    69768.9
Qu      18449 E=     -385.1608708324 steps=  677 RMS= 0.91412E-03 Markov E=    -399.1922807     t=    69771.1
Qu      18450 E=     -396.3300035075 steps=  896 RMS= 0.91966E-03 Markov E=    -399.1922807     t=    69774.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      18451 E=     -391.8661723861 steps=  746 RMS= 0.82905E-03 Markov E=    -399.1922807     t=    69776.8
Qu      18452 E=     -399.1922699251 steps=  728 RMS= 0.81169E-03 Markov E=    -399.1922807     t=    69779.3
Qu      18453 E=     -399.6625322200 steps=  423 RMS= 0.77083E-03 Markov E=    -399.1922699     t=    69780.5
Qu      18454 E=     -384.2137109244 steps=  695 RMS= 0.74381E-03 Markov E=    -399.6625322     t=    69782.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18455  did not converge
Qu      18455 E=     -397.8195409850 steps=  992 RMS= 0.31340E-01 Markov E=    -399.6625322     t=    69786.5
Qu      18456 E=     -396.7380085568 steps=  645 RMS= 0.98534E-03 Markov E=    -399.6625322     t=    69788.6
Qu      18457 E=     -399.4502587965 steps=  470 RMS= 0.96155E-03 Markov E=    -399.6625322     t=    69790.0
Qu      18458 E=     -393.6203291674 steps=  471 RMS= 0.94683E-03 Markov E=    -399.4502588     t=    69791.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18459  did not converge
Qu      18459 E=  1757292.6731317640 steps= 6829 RMS= 0.58007E-01 Markov E=    -399.4502588     t=    69822.4
Qu      18460 E=     -394.3185584326 steps=  442 RMS= 0.99365E-03 Markov E=    -399.4502588     t=    69823.7
Qu      18461 E=   148751.9547808881 steps= 6413 RMS= 0.93536E-03 Markov E=    -399.4502588     t=    69852.5
Qu      18462 E=     -390.9102874849 steps=  470 RMS= 0.96369E-03 Markov E=    -399.4502588     t=    69853.8
Qu      18463 E=     -391.9024756334 steps=  648 RMS= 0.79162E-03 Markov E=    -399.4502588     t=    69856.0
Qu      18464 E=     -394.9815760857 steps=  628 RMS= 0.89332E-03 Markov E=    -399.4502588     t=    69858.1
Qu      18465 E=     -391.5788260135 steps=  482 RMS= 0.93801E-03 Markov E=    -399.4502588     t=    69859.5
Qu      18466 E=     -399.6625193506 steps=  402 RMS= 0.81304E-03 Markov E=    -399.4502588     t=    69860.6
WARNING - Quench   18467  did not converge
Qu      18467 E=   942304.7491362169 steps=10000 RMS= 0.16052     Markov E=    -399.6625194     t=    69905.8
Qu      18468 E=     -396.3299889068 steps=  640 RMS= 0.81018E-03 Markov E=    -399.6625194     t=    69907.9
Qu      18469 E=     -395.0217293268 steps=  781 RMS= 0.71566E-03 Markov E=    -399.6625194     t=    69910.6
Qu      18470 E=     -399.6625372596 steps=  402 RMS= 0.86204E-03 Markov E=    -399.6625194     t=    69911.7
Qu      18471 E=     -392.8048493845 steps=  864 RMS= 0.67889E-03 Markov E=    -399.6625373     t=    69914.8
Qu      18472 E=     -396.8639000524 steps=  932 RMS= 0.98688E-03 Markov E=    -399.6625373     t=    69918.1
Qu      18473 E=     -378.1785164565 steps=  684 RMS= 0.99705E-03 Markov E=    -399.6625373     t=    69920.4
Qu      18474 E=     -393.7683084500 steps=  547 RMS= 0.92733E-03 Markov E=    -399.6625373     t=    69922.1
Qu      18475 E=     -395.0217550506 steps=  628 RMS= 0.88676E-03 Markov E=    -393.7683084     t=    69924.2
Qu      18476 E=     -390.0126117902 steps=  811 RMS= 0.92233E-03 Markov E=    -395.0217551     t=    69927.1
Qu      18477 E=     -396.2134048809 steps=  831 RMS= 0.81853E-03 Markov E=    -395.0217551     t=    69930.1
Qu      18478 E=     -391.9724714774 steps=  481 RMS= 0.81389E-03 Markov E=    -396.2134049     t=    69931.5
Qu      18479 E=     -398.0304947014 steps=  369 RMS= 0.96178E-03 Markov E=    -396.2134049     t=    69932.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18480  did not converge
Qu      18480 E=   600906.0697584248 steps= 9149 RMS= 0.92504E-02 Markov E=    -398.0304947     t=    69975.8
Qu      18481 E=     -395.1704042035 steps=  575 RMS= 0.86841E-03 Markov E=    -398.0304947     t=    69977.6
Qu      18482 E=     -394.6677158076 steps=  578 RMS= 0.92356E-03 Markov E=    -395.1704042     t=    69979.4
Qu      18483 E=     -392.8394547502 steps=  453 RMS= 0.99722E-03 Markov E=    -395.1704042     t=    69980.7
Qu      18484 E=     -389.7882197619 steps=  714 RMS= 0.90847E-03 Markov E=    -395.1704042     t=    69983.1
Qu      18485 E=     -395.1690741158 steps=  444 RMS= 0.80201E-03 Markov E=    -395.1704042     t=    69984.4
Qu      18486 E=     -395.1691246409 steps=  472 RMS= 0.70335E-03 Markov E=    -395.1690741     t=    69985.8
Qu      18487 E=     -393.2324360778 steps=  614 RMS= 0.90978E-03 Markov E=    -395.1691246     t=    69987.9
Qu      18488 E=     -391.6788172457 steps=  799 RMS= 0.61549E-03 Markov E=    -393.2324361     t=    69990.6
Qu      18489 E=     -390.3132463960 steps=  544 RMS= 0.78275E-03 Markov E=    -393.2324361     t=    69992.3
Qu      18490 E=     -390.7064317086 steps=  820 RMS= 0.85287E-03 Markov E=    -393.2324361     t=    69995.2
Qu      18491 E=     -390.5325857788 steps=  624 RMS= 0.94661E-03 Markov E=    -393.2324361     t=    69997.3
Qu      18492 E=     -388.6295146782 steps=  816 RMS= 0.90092E-03 Markov E=    -393.2324361     t=    70000.1
Qu      18493 E=     -394.6193917817 steps=  711 RMS= 0.93237E-03 Markov E=    -393.2324361     t=    70002.5
Qu      18494 E=     -394.6126332914 steps=  728 RMS= 0.65511E-03 Markov E=    -394.6193918     t=    70005.0
Qu      18495 E=     -394.5920581456 steps=  947 RMS= 0.98210E-03 Markov E=    -394.6126333     t=    70008.4
Qu      18496 E=     -394.6642033183 steps=  469 RMS= 0.87577E-03 Markov E=    -394.5920581     t=    70009.7
Qu      18497 E=     -394.6114902579 steps=  553 RMS= 0.99429E-03 Markov E=    -394.6642033     t=    70011.4
Qu      18498 E=     -394.6113771511 steps=  428 RMS= 0.95308E-03 Markov E=    -394.6114903     t=    70012.6
Qu      18499 E=     -371.3881795129 steps=  673 RMS= 0.87120E-03 Markov E=    -394.6113772     t=    70014.9
WARNING - Quench   18500  did not converge
Qu      18500 E=  3603329.0500209030 steps=10000 RMS=  1.6611     Markov E=    -394.6113772     t=    70061.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      18501 E=     2984.3524374056 steps=  917 RMS= 0.68521E-03 Markov E=    -394.6113772     t=    70064.5
Qu      18502 E=     -394.6297514271 steps=  695 RMS= 0.77329E-03 Markov E=    -394.6113772     t=    70066.8
Qu      18503 E=     -394.6648805564 steps=  743 RMS= 0.78880E-03 Markov E=    -394.6297514     t=    70069.7
Qu      18504 E=     -389.5999465640 steps=  794 RMS= 0.67077E-03 Markov E=    -394.6648806     t=    70072.9
Qu      18505 E=     -394.4181529095 steps=  684 RMS= 0.99498E-03 Markov E=    -394.6648806     t=    70075.5
Qu      18506 E=     -394.4573634625 steps=  532 RMS= 0.91957E-03 Markov E=    -394.4181529     t=    70077.3
Qu      18507 E=     -398.3477390753 steps=  718 RMS= 0.92720E-03 Markov E=    -394.4573635     t=    70080.1
Qu      18508 E=     -393.0511742208 steps=  729 RMS= 0.82545E-03 Markov E=    -398.3477391     t=    70083.0
Qu      18509 E=     -393.1160436564 steps=  393 RMS= 0.98519E-03 Markov E=    -398.3477391     t=    70084.2
Qu      18510 E=     -398.2982776374 steps=  478 RMS= 0.83463E-03 Markov E=    -398.3477391     t=    70085.8
Qu      18511 E=     -401.5365089049 steps=  714 RMS= 0.69121E-03 Markov E=    -398.2982776     t=    70088.6
Qu      18512 E=     -401.5696750708 steps=  430 RMS= 0.78525E-03 Markov E=    -401.5365089     t=    70089.9
Qu      18513 E=     -401.9714851829 steps=  637 RMS= 0.89162E-03 Markov E=    -401.5696751     t=    70092.0
Qu      18514 E=     -401.9714897657 steps=  381 RMS= 0.83857E-03 Markov E=    -401.9714852     t=    70093.0
Qu      18515 E=     -401.9714825820 steps=  595 RMS= 0.88198E-03 Markov E=    -401.9714898     t=    70094.9
Qu      18516 E=     -399.2798140277 steps=  730 RMS= 0.59365E-03 Markov E=    -401.9714826     t=    70097.4
Qu      18517 E=     -392.9598215529 steps=  457 RMS= 0.94199E-03 Markov E=    -401.9714826     t=    70098.7
Qu      18518 E=     -399.6536055477 steps=  415 RMS= 0.87353E-03 Markov E=    -401.9714826     t=    70099.9
Qu      18519 E=     -387.6167891445 steps=  507 RMS= 0.98161E-03 Markov E=    -401.9714826     t=    70101.4
Qu      18520 E=     -394.9464498296 steps=  343 RMS= 0.85592E-03 Markov E=    -401.9714826     t=    70102.3
Qu      18521 E=     -389.8528089353 steps=  404 RMS= 0.96893E-03 Markov E=    -401.9714826     t=    70103.4
Qu      18522 E=     -395.3110652104 steps=  661 RMS= 0.93460E-03 Markov E=    -401.9714826     t=    70105.5
Qu      18523 E=     -392.2333758593 steps=  560 RMS= 0.95353E-03 Markov E=    -401.9714826     t=    70107.3
Qu      18524 E=     -390.6612771550 steps=  489 RMS= 0.91389E-03 Markov E=    -401.9714826     t=    70108.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18525  did not converge
Qu      18525 E=     -405.0752304419 steps=  982 RMS= 0.46451E-01 Markov E=    -401.9714826     t=    70112.3
Qu      18526 E=     -389.9889574379 steps=  707 RMS= 0.78495E-03 Markov E=    -405.0752304     t=    70114.7
Qu      18527 E=     -405.1322638893 steps=  516 RMS= 0.99345E-03 Markov E=    -405.0752304     t=    70116.3
Qu      18528 E=     -395.2334364725 steps=  675 RMS= 0.70549E-03 Markov E=    -405.1322639     t=    70118.5
Qu      18529 E=     -405.1322050304 steps=  388 RMS= 0.98796E-03 Markov E=    -405.1322639     t=    70119.6
Qu      18530 E=     -395.2334537651 steps=  554 RMS= 0.93158E-03 Markov E=    -405.1322050     t=    70121.3
Qu      18531 E=     -395.2135299737 steps=  702 RMS= 0.84727E-03 Markov E=    -405.1322050     t=    70123.6
Qu      18532 E=     -402.4302819927 steps=  427 RMS= 0.92895E-03 Markov E=    -405.1322050     t=    70124.8
Qu      18533 E=     -402.4302825530 steps=  394 RMS= 0.75865E-03 Markov E=    -402.4302820     t=    70125.9
Qu      18534 E=     -392.1272065935 steps=  513 RMS= 0.76133E-03 Markov E=    -402.4302826     t=    70127.4
Qu      18535 E=     -395.1338133534 steps=  525 RMS= 0.87435E-03 Markov E=    -402.4302826     t=    70129.0
Qu      18536 E=     -377.7740459811 steps=  542 RMS= 0.99315E-03 Markov E=    -402.4302826     t=    70130.5
Qu      18537 E=     -391.7128005631 steps=  540 RMS= 0.76584E-03 Markov E=    -402.4302826     t=    70132.2
Qu      18538 E=     -388.7245337801 steps=  647 RMS= 0.84662E-03 Markov E=    -402.4302826     t=    70134.3
Qu      18539 E=     -395.1338277859 steps=  540 RMS= 0.98077E-03 Markov E=    -402.4302826     t=    70136.0
Qu      18540 E=     -402.4302869074 steps=  415 RMS= 0.86305E-03 Markov E=    -402.4302826     t=    70137.2
Qu      18541 E=     -402.4303089076 steps=  484 RMS= 0.83005E-03 Markov E=    -402.4302869     t=    70138.6
Qu      18542 E=     -390.9769003558 steps=  510 RMS= 0.90469E-03 Markov E=    -402.4303089     t=    70140.1
Qu      18543 E=     -402.4053099822 steps=  520 RMS= 0.76497E-03 Markov E=    -402.4303089     t=    70141.7
Qu      18544 E=     -389.8653575706 steps=  431 RMS= 0.93833E-03 Markov E=    -402.4053100     t=    70143.0
Qu      18545 E=     -398.1068126811 steps=  690 RMS= 0.83799E-03 Markov E=    -402.4053100     t=    70145.3
Qu      18546 E=     -393.3325844990 steps=  435 RMS= 0.86142E-03 Markov E=    -398.1068127     t=    70146.5
Qu      18547 E=     -396.5845991303 steps=  498 RMS= 0.90601E-03 Markov E=    -398.1068127     t=    70148.0
Qu      18548 E=     -398.1066769218 steps=  321 RMS= 0.93920E-03 Markov E=    -398.1068127     t=    70148.8
Qu      18549 E=     -398.8625468225 steps=  700 RMS= 0.82954E-03 Markov E=    -398.1066769     t=    70151.2
Qu      18550 E=     -390.8382053202 steps=  608 RMS= 0.99007E-03 Markov E=    -398.8625468     t=    70153.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      18551 E=     -391.7774425785 steps=  637 RMS= 0.85435E-03 Markov E=    -398.8625468     t=    70155.1
Qu      18552 E=     -395.1338557719 steps=  532 RMS= 0.91192E-03 Markov E=    -398.8625468     t=    70156.7
Qu      18553 E=     -397.9850817160 steps=  686 RMS= 0.92031E-03 Markov E=    -398.8625468     t=    70159.0
Qu      18554 E=     -396.9822795420 steps=  602 RMS= 0.84186E-03 Markov E=    -398.8625468     t=    70160.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18555  did not converge
Qu      18555 E=   430843.9950340408 steps= 7234 RMS= 0.38014E-02 Markov E=    -396.9822795     t=    70192.5
Qu      18556 E=     -388.4078101867 steps=  575 RMS= 0.97241E-03 Markov E=    -396.9822795     t=    70194.2
Qu      18557 E=     -390.8307952546 steps=  643 RMS= 0.93594E-03 Markov E=    -396.9822795     t=    70196.3
Qu      18558 E=     -395.1338561953 steps=  500 RMS= 0.95013E-03 Markov E=    -396.9822795     t=    70197.7
Qu      18559 E=     -395.1336493411 steps=  669 RMS= 0.93776E-03 Markov E=    -395.1338562     t=    70200.0
Qu      18560 E=     -396.2054764629 steps=  539 RMS= 0.93375E-03 Markov E=    -395.1336493     t=    70201.6
Qu      18561 E=     -396.2564601429 steps=  626 RMS= 0.93774E-03 Markov E=    -396.2054765     t=    70203.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18562  did not converge
Qu      18562 E=     -396.9013280959 steps=  979 RMS= 0.99800E-01 Markov E=    -396.2564601     t=    70207.3
Qu      18563 E=     -396.2563616971 steps=  502 RMS= 0.87604E-03 Markov E=    -396.9013281     t=    70208.9
Qu      18564 E=     -396.2564563711 steps=  660 RMS= 0.93549E-03 Markov E=    -396.2563617     t=    70211.1
Qu      18565 E=     -396.9009850821 steps=  682 RMS= 0.96745E-03 Markov E=    -396.2564564     t=    70213.3
Qu      18566 E=     -390.5202425815 steps=  688 RMS= 0.72997E-03 Markov E=    -396.9009851     t=    70215.6
Qu      18567 E=     -399.1447587191 steps=  849 RMS= 0.90067E-03 Markov E=    -396.9009851     t=    70218.6
Qu      18568 E=     -388.3299896138 steps=  568 RMS= 0.89897E-03 Markov E=    -399.1447587     t=    70220.3
Qu      18569 E=     -394.9765559115 steps=  676 RMS= 0.87084E-03 Markov E=    -399.1447587     t=    70222.5
Qu      18570 E=     -390.5519357277 steps=  601 RMS= 0.98346E-03 Markov E=    -399.1447587     t=    70224.4
Qu      18571 E=     -396.1535217949 steps=  689 RMS= 0.87083E-03 Markov E=    -399.1447587     t=    70226.7
Qu      18572 E=     -398.9288825322 steps=  394 RMS= 0.81267E-03 Markov E=    -399.1447587     t=    70227.8
Qu      18573 E=     -395.1027532940 steps=  751 RMS= 0.79756E-03 Markov E=    -398.9288825     t=    70230.4
Qu      18574 E=     -394.5105896216 steps=  775 RMS= 0.94531E-03 Markov E=    -398.9288825     t=    70233.1
Qu      18575 E=     -391.9300536832 steps=  804 RMS= 0.48808E-03 Markov E=    -398.9288825     t=    70236.0
Qu      18576 E=     -392.7820294249 steps= 1076 RMS= 0.79684E-03 Markov E=    -398.9288825     t=    70240.1
Qu      18577 E=     -392.3862097622 steps=  598 RMS= 0.87407E-03 Markov E=    -398.9288825     t=    70242.1
Qu      18578 E=     -399.8863277742 steps=  488 RMS= 0.87485E-03 Markov E=    -398.9288825     t=    70243.5
Qu      18579 E=     -395.0823155877 steps=  550 RMS= 0.95418E-03 Markov E=    -399.8863278     t=    70245.2
Qu      18580 E=     -386.9825229999 steps=  906 RMS= 0.91435E-03 Markov E=    -399.8863278     t=    70248.6
Qu      18581 E=     -395.4529920751 steps=  722 RMS= 0.70122E-03 Markov E=    -399.8863278     t=    70251.1
Qu      18582 E=     -376.6291877107 steps= 1280 RMS= 0.96818E-03 Markov E=    -399.8863278     t=    70255.8
WARNING - Quench   18583  did not converge
Qu      18583 E=  1757288.2923526780 steps=10000 RMS=  2.3710     Markov E=    -399.8863278     t=    70301.5
Qu      18584 E=     -395.1027661394 steps=  504 RMS= 0.92006E-03 Markov E=    -399.8863278     t=    70303.0
Qu      18585 E=     -391.7872316820 steps=  722 RMS= 0.90700E-03 Markov E=    -399.8863278     t=    70305.5
Qu      18586 E=     -395.0267775763 steps=  758 RMS= 0.90148E-03 Markov E=    -399.8863278     t=    70308.2
Qu      18587 E=     -399.8863339272 steps=  374 RMS= 0.72525E-03 Markov E=    -399.8863278     t=    70309.2
Qu      18588 E=     -392.7116976399 steps=  661 RMS= 0.75789E-03 Markov E=    -399.8863339     t=    70311.4
Qu      18589 E=     -389.7578523759 steps=  779 RMS= 0.86053E-03 Markov E=    -399.8863339     t=    70314.1
Qu      18590 E=     -394.3946653413 steps=  432 RMS= 0.97833E-03 Markov E=    -399.8863339     t=    70315.4
Qu      18591 E=     -394.3156356509 steps=  636 RMS= 0.95735E-03 Markov E=    -399.8863339     t=    70317.4
Qu      18592 E=     -393.9126463467 steps=  588 RMS= 0.82470E-03 Markov E=    -399.8863339     t=    70319.2
Qu      18593 E=     -399.8863117044 steps=  391 RMS= 0.85384E-03 Markov E=    -399.8863339     t=    70320.3
Qu      18594 E=     -392.8054213810 steps=  818 RMS= 0.82889E-03 Markov E=    -399.8863117     t=    70323.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18595  did not converge
Qu      18595 E=     3275.2324804429 steps=  997 RMS= 0.49372E-01 Markov E=    -399.8863117     t=    70327.0
Qu      18596 E=     -399.8863288420 steps=  463 RMS= 0.92928E-03 Markov E=    -399.8863117     t=    70328.4
Qu      18597 E=     -394.1143231131 steps=  447 RMS= 0.91457E-03 Markov E=    -399.8863288     t=    70329.6
Qu      18598 E=     -399.8863207008 steps=  316 RMS= 0.96006E-03 Markov E=    -399.8863288     t=    70330.5
Qu      18599 E=     -399.5750543148 steps=  500 RMS= 0.92001E-03 Markov E=    -399.8863207     t=    70332.0
Qu      18600 E=     -395.6639267243 steps=  688 RMS= 0.70474E-03 Markov E=    -399.5750543     t=    70334.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      18601 E=     -385.1482588252 steps=  666 RMS= 0.98825E-03 Markov E=    -399.5750543     t=    70336.5
Qu      18602 E=     -387.9667755015 steps=  578 RMS= 0.97968E-03 Markov E=    -399.5750543     t=    70338.4
Qu      18603 E=     -389.0624218150 steps=  563 RMS= 0.96656E-03 Markov E=    -399.5750543     t=    70340.2
Qu      18604 E=     -393.7084081508 steps=  837 RMS= 0.82646E-03 Markov E=    -399.5750543     t=    70343.1
Qu      18605 E=     -390.8251985225 steps=  792 RMS= 0.70616E-03 Markov E=    -399.5750543     t=    70345.9
Qu      18606 E=     -395.4530807104 steps=  566 RMS= 0.89903E-03 Markov E=    -399.5750543     t=    70347.7
Qu      18607 E=     -394.8417174471 steps=  792 RMS= 0.58426E-03 Markov E=    -399.5750543     t=    70350.4
Qu      18608 E=     -399.1612232024 steps=  467 RMS= 0.92285E-03 Markov E=    -399.5750543     t=    70351.8
Qu      18609 E=     -402.4748780889 steps=  852 RMS= 0.91187E-03 Markov E=    -399.1612232     t=    70354.9
Qu      18610 E=     -397.7510884379 steps=  514 RMS= 0.88958E-03 Markov E=    -402.4748781     t=    70356.5
Qu      18611 E=     -402.4556386570 steps=  706 RMS= 0.64128E-03 Markov E=    -402.4748781     t=    70359.0
Qu      18612 E=     3287.5132328795 steps=  817 RMS= 0.80504E-03 Markov E=    -402.4556387     t=    70361.8
Qu      18613 E=     -396.2055724684 steps=  580 RMS= 0.92575E-03 Markov E=    -402.4556387     t=    70363.6
WARNING - Quench   18614  did not converge
Qu      18614 E=  1008005.8382464580 steps=10000 RMS= 0.34247     Markov E=    -402.4556387     t=    70410.3
Qu      18615 E=     -402.4556169019 steps=  417 RMS= 0.90223E-03 Markov E=    -402.4556387     t=    70411.5
WARNING - Quench   18616  did not converge
Qu      18616 E=   403319.5979360465 steps=10000 RMS= 0.43430E-01 Markov E=    -402.4556169     t=    70457.9
Qu      18617 E=     -402.4555929670 steps=  452 RMS= 0.87359E-03 Markov E=    -402.4556169     t=    70459.2
Qu      18618 E=     -391.7342064189 steps=  644 RMS= 0.62521E-03 Markov E=    -402.4555930     t=    70461.2
Qu      18619 E=     -394.0052002603 steps=  576 RMS= 0.94291E-03 Markov E=    -402.4555930     t=    70463.1
Qu      18620 E=     -384.3697893530 steps=  811 RMS= 0.76969E-03 Markov E=    -402.4555930     t=    70465.9
Qu      18621 E=     -391.7316723561 steps=  723 RMS= 0.96384E-03 Markov E=    -402.4555930     t=    70468.4
Qu      18622 E=     -401.6474766515 steps=  877 RMS= 0.83322E-03 Markov E=    -402.4555930     t=    70471.7
Qu      18623 E=     -394.9478795791 steps=  670 RMS= 0.90356E-03 Markov E=    -402.4555930     t=    70473.9
Qu      18624 E=     -402.4556214316 steps=  708 RMS= 0.81424E-03 Markov E=    -402.4555930     t=    70476.4
WARNING - Quench   18625  did not converge
Qu      18625 E=   978932.1905569918 steps=10000 RMS=  2.1276     Markov E=    -402.4556214     t=    70520.6
Qu      18626 E=     -394.0409032081 steps=  429 RMS= 0.97779E-03 Markov E=    -402.4556214     t=    70521.8
Qu      18627 E=     -392.9598210630 steps=  759 RMS= 0.65905E-03 Markov E=    -402.4556214     t=    70524.4
Qu      18628 E=     -389.2691547659 steps=  648 RMS= 0.98504E-03 Markov E=    -402.4556214     t=    70526.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18629  did not converge
Qu      18629 E=   148512.2181026615 steps=  180 RMS=  196.76     Markov E=    -402.4556214     t=    70527.5
SER   1 in SEG  1 has undergone CA inversion. IICD=     7
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      18630 E=     -395.2290723588 steps=  738 RMS= 0.82608E-03 Markov E=    -402.4556214     t=    70530.0
Qu      18631 E=     -393.5811382306 steps=  806 RMS= 0.98947E-03 Markov E=    -402.4556214     t=    70532.8
Qu      18632 E=     -400.2276584548 steps=  414 RMS= 0.86753E-03 Markov E=    -402.4556214     t=    70534.0
Qu      18633 E=     -392.9485838498 steps=  680 RMS= 0.87058E-03 Markov E=    -402.4556214     t=    70536.2
Qu      18634 E=     -396.5045310211 steps=  518 RMS= 0.58247E-03 Markov E=    -402.4556214     t=    70537.7
Qu      18635 E=     -397.1613942235 steps=  466 RMS= 0.96008E-03 Markov E=    -402.4556214     t=    70539.1
Qu      18636 E=     -394.9161881231 steps=  552 RMS= 0.94650E-03 Markov E=    -402.4556214     t=    70540.8
Qu      18637 E=     -396.1637650675 steps=  784 RMS= 0.90218E-03 Markov E=    -402.4556214     t=    70543.6
Qu      18638 E=     -387.8145952136 steps=  754 RMS= 0.90011E-03 Markov E=    -402.4556214     t=    70546.1
Qu      18639 E=     -404.2845460621 steps=  736 RMS= 0.56501E-03 Markov E=    -402.4556214     t=    70548.7
Qu      18640 E=     -404.2845277185 steps=  528 RMS= 0.98533E-03 Markov E=    -404.2845461     t=    70550.4
Qu      18641 E=     -391.4188575358 steps=  747 RMS= 0.75410E-03 Markov E=    -404.2845277     t=    70553.0
Qu      18642 E=     -398.2787198796 steps=  505 RMS= 0.91818E-03 Markov E=    -404.2845277     t=    70554.5
Qu      18643 E=     -396.4657414639 steps=  589 RMS= 0.89255E-03 Markov E=    -404.2845277     t=    70556.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18644  did not converge
Qu      18644 E=   146704.1439898500 steps= 6570 RMS= 0.12729E-02 Markov E=    -404.2845277     t=    70585.1
Qu      18645 E=     -390.8080782158 steps=  675 RMS= 0.74330E-03 Markov E=    -404.2845277     t=    70587.4
Qu      18646 E=     -403.6061246501 steps=  472 RMS= 0.86761E-03 Markov E=    -404.2845277     t=    70588.8
Qu      18647 E=     -397.5044991283 steps=  731 RMS= 0.81855E-03 Markov E=    -404.2845277     t=    70591.3
Qu      18648 E=     -404.2852993388 steps=  838 RMS= 0.95648E-03 Markov E=    -404.2845277     t=    70594.3
Qu      18649 E=     -404.2845090997 steps=  414 RMS= 0.99233E-03 Markov E=    -404.2852993     t=    70595.4
Qu      18650 E=     -402.2751287270 steps=  470 RMS= 0.91007E-03 Markov E=    -404.2845091     t=    70596.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      18651 E=     -404.2845033098 steps=  585 RMS= 0.95537E-03 Markov E=    -404.2845091     t=    70598.7
Qu      18652 E=     -398.2388852759 steps=  448 RMS= 0.93350E-03 Markov E=    -404.2845033     t=    70600.0
Qu      18653 E=     -388.5708448464 steps=  758 RMS= 0.82829E-03 Markov E=    -404.2845033     t=    70602.6
Qu      18654 E=     -383.8931560577 steps=  671 RMS= 0.97708E-03 Markov E=    -404.2845033     t=    70604.8
Qu      18655 E=     -405.0549467224 steps=  439 RMS= 0.97559E-03 Markov E=    -404.2845033     t=    70606.1
Qu      18656 E=     -395.8147611053 steps=  520 RMS= 0.85037E-03 Markov E=    -405.0549467     t=    70607.6
Qu      18657 E=     -403.8753037024 steps=  901 RMS= 0.91260E-03 Markov E=    -405.0549467     t=    70610.9
Qu      18658 E=     -405.0548679517 steps=  454 RMS= 0.91358E-03 Markov E=    -405.0549467     t=    70612.2
WARNING - Quench   18659  did not converge
Qu      18659 E=  1972561.1943205630 steps=10000 RMS= 0.47434     Markov E=    -405.0548680     t=    70655.4
Qu      18660 E=     -393.9134900978 steps=  674 RMS= 0.81438E-03 Markov E=    -405.0548680     t=    70657.6
Qu      18661 E=     -395.8152110395 steps=  619 RMS= 0.95789E-03 Markov E=    -405.0548680     t=    70659.6
Qu      18662 E=     -391.7183120885 steps=  574 RMS= 0.98136E-03 Markov E=    -405.0548680     t=    70661.5
Qu      18663 E=     -391.1514576464 steps=  619 RMS= 0.93661E-03 Markov E=    -405.0548680     t=    70663.5
Qu      18664 E=     -383.3278304167 steps=  811 RMS= 0.97256E-03 Markov E=    -405.0548680     t=    70666.2
Qu      18665 E=     -392.3662161397 steps=  812 RMS= 0.46592E-03 Markov E=    -405.0548680     t=    70669.0
Qu      18666 E=     -405.0549442788 steps=  601 RMS= 0.69274E-03 Markov E=    -405.0548680     t=    70671.0
Qu      18667 E=     -390.2306214780 steps=  442 RMS= 0.91125E-03 Markov E=    -405.0549443     t=    70672.3
WARNING - Quench   18668  did not converge
Qu      18668 E=   926688.2036347855 steps=10000 RMS= 0.88228E-01 Markov E=    -405.0549443     t=    70717.4
Qu      18669 E=     -405.0549427114 steps=  532 RMS= 0.94422E-03 Markov E=    -405.0549443     t=    70719.0
Qu      18670 E=     -396.6099068582 steps=  498 RMS= 0.80351E-03 Markov E=    -405.0549427     t=    70720.5
Qu      18671 E=     -405.0549252083 steps=  490 RMS= 0.96068E-03 Markov E=    -405.0549427     t=    70722.0
Qu      18672 E=     -405.0549286850 steps=  632 RMS= 0.85083E-03 Markov E=    -405.0549252     t=    70724.1
Qu      18673 E=     -393.3408967726 steps=  505 RMS= 0.96912E-03 Markov E=    -405.0549287     t=    70725.7
Qu      18674 E=     -393.1079928100 steps=  713 RMS= 0.91314E-03 Markov E=    -405.0549287     t=    70728.0
Qu      18675 E=     -405.0549307730 steps=  641 RMS= 0.90071E-03 Markov E=    -405.0549287     t=    70730.2
Qu      18676 E=     -379.4201811115 steps=  783 RMS= 0.94609E-03 Markov E=    -405.0549308     t=    70732.7
Qu      18677 E=     -395.8146325297 steps=  712 RMS= 0.68824E-03 Markov E=    -405.0549308     t=    70735.1
Qu      18678 E=     -398.9573397044 steps=  573 RMS= 0.98625E-03 Markov E=    -405.0549308     t=    70736.9
Qu      18679 E=     -387.0698127296 steps=  865 RMS= 0.87870E-03 Markov E=    -405.0549308     t=    70739.9
Qu      18680 E=     -405.0549371397 steps=  540 RMS= 0.97017E-03 Markov E=    -405.0549308     t=    70741.6
Qu      18681 E=     -398.9560875102 steps=  707 RMS= 0.83195E-03 Markov E=    -405.0549371     t=    70744.0
Qu      18682 E=     -405.0549240056 steps=  538 RMS= 0.94393E-03 Markov E=    -405.0549371     t=    70745.7
Qu      18683 E=     -397.1387161303 steps=  858 RMS= 0.54807E-03 Markov E=    -405.0549240     t=    70748.7
Qu      18684 E=     -398.9618170360 steps=  510 RMS= 0.98826E-03 Markov E=    -405.0549240     t=    70750.3
Qu      18685 E=     -392.4744372671 steps=  594 RMS= 0.84883E-03 Markov E=    -405.0549240     t=    70752.2
Qu      18686 E=     -394.7551003697 steps=  440 RMS= 0.91686E-03 Markov E=    -405.0549240     t=    70753.5
Qu      18687 E=     -395.4530301142 steps=  585 RMS= 0.91151E-03 Markov E=    -405.0549240     t=    70755.3
Qu      18688 E=     -394.8753681883 steps=  414 RMS= 0.97751E-03 Markov E=    -405.0549240     t=    70756.5
Qu      18689 E=     -388.3376863597 steps=  628 RMS= 0.96364E-03 Markov E=    -405.0549240     t=    70758.5
Qu      18690 E=     -392.7261146376 steps=  824 RMS= 0.59530E-03 Markov E=    -405.0549240     t=    70761.4
Qu      18691 E=     -391.7983605923 steps=  629 RMS= 0.70121E-03 Markov E=    -405.0549240     t=    70763.4
Qu      18692 E=     -394.0276633363 steps=  578 RMS= 0.92168E-03 Markov E=    -405.0549240     t=    70765.2
Qu      18693 E=     -388.8116376494 steps=  694 RMS= 0.87376E-03 Markov E=    -405.0549240     t=    70767.5
Qu      18694 E=     -384.8596464935 steps=  620 RMS= 0.84909E-03 Markov E=    -405.0549240     t=    70769.4
Qu      18695 E=     -393.7529321989 steps=  551 RMS= 0.64895E-03 Markov E=    -405.0549240     t=    70771.2
Qu      18696 E=     -395.8145300038 steps=  777 RMS= 0.99677E-03 Markov E=    -405.0549240     t=    70773.9
WARNING - Quench   18697  did not converge
Qu      18697 E=   968942.9481268619 steps=10000 RMS=  2.5696     Markov E=    -405.0549240     t=    70818.2
Qu      18698 E=     -390.8056787108 steps=  700 RMS= 0.93050E-03 Markov E=    -405.0549240     t=    70820.6
Qu      18699 E=     -395.0508092103 steps= 1107 RMS= 0.97076E-03 Markov E=    -405.0549240     t=    70824.7
Qu      18700 E=     4426.4102962914 steps=  792 RMS= 0.82896E-03 Markov E=    -405.0549240     t=    70827.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18701  did not converge
Qu      18701 E=   430562.6099765322 steps= 7355 RMS= 0.58412E-02 Markov E=    -405.0549240     t=    70861.1
Qu      18702 E=     -393.1140426903 steps=  651 RMS= 0.80794E-03 Markov E=    -405.0549240     t=    70863.2
Qu      18703 E=     -395.8231623179 steps=  790 RMS= 0.94659E-03 Markov E=    -405.0549240     t=    70866.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18704  did not converge
Qu      18704 E=   432032.7341347549 steps= 7697 RMS= 0.32599E-02 Markov E=    -405.0549240     t=    70900.6
Qu      18705 E=     -387.9867026751 steps=  771 RMS= 0.37041E-03 Markov E=    -405.0549240     t=    70903.2
Qu      18706 E=     -405.0549323466 steps=  456 RMS= 0.93551E-03 Markov E=    -405.0549240     t=    70904.5
Qu      18707 E=     -395.8147269764 steps=  590 RMS= 0.93319E-03 Markov E=    -405.0549323     t=    70906.5
Qu      18708 E=     -391.6877787461 steps=  544 RMS= 0.90951E-03 Markov E=    -405.0549323     t=    70908.1
Qu      18709 E=     -391.5601136990 steps=  707 RMS= 0.99544E-03 Markov E=    -405.0549323     t=    70910.5
Qu      18710 E=     -405.0564715683 steps=  596 RMS= 0.98093E-03 Markov E=    -405.0549323     t=    70912.5
Qu      18711 E=     -393.1166820897 steps=  632 RMS= 0.95828E-03 Markov E=    -405.0564716     t=    70914.6
Qu      18712 E=     -390.8056779255 steps=  867 RMS= 0.75359E-03 Markov E=    -405.0564716     t=    70917.7
WARNING - Quench   18713  did not converge
Qu      18713 E= 29815289.2289767400 steps=10000 RMS=  6.4775     Markov E=    -405.0564716     t=    70962.9
Qu      18714 E=     -405.0549417039 steps=  563 RMS= 0.84290E-03 Markov E=    -405.0564716     t=    70964.7
Qu      18715 E=     -406.4515897771 steps=  509 RMS= 0.74972E-03 Markov E=    -405.0549417     t=    70966.3
Qu      18716 E=     -396.3497312303 steps=  662 RMS= 0.96304E-03 Markov E=    -406.4515898     t=    70968.5
Qu      18717 E=     -394.8725027453 steps=  580 RMS= 0.90156E-03 Markov E=    -406.4515898     t=    70970.3
Qu      18718 E=     -396.9951227075 steps=  541 RMS= 0.96117E-03 Markov E=    -406.4515898     t=    70972.0
Qu      18719 E=     -396.1411674625 steps=  379 RMS= 0.90646E-03 Markov E=    -406.4515898     t=    70973.0
Qu      18720 E=     -400.8664051966 steps=  482 RMS= 0.95795E-03 Markov E=    -406.4515898     t=    70974.5
Qu      18721 E=     -403.8032351350 steps=  415 RMS= 0.96389E-03 Markov E=    -406.4515898     t=    70975.6
Qu      18722 E=     -397.0764310884 steps=  750 RMS= 0.97216E-03 Markov E=    -403.8032351     t=    70978.2
Qu      18723 E=     -398.3984938577 steps=  312 RMS= 0.84202E-03 Markov E=    -403.8032351     t=    70979.0
Qu      18724 E=     -391.5810002687 steps=  864 RMS= 0.55209E-03 Markov E=    -403.8032351     t=    70982.0
Qu      18725 E=     -402.4349068617 steps=  937 RMS= 0.74517E-03 Markov E=    -403.8032351     t=    70985.5
Qu      18726 E=     -386.7476253496 steps=  925 RMS= 0.73139E-03 Markov E=    -403.8032351     t=    70988.8
Qu      18727 E=     -403.1224879575 steps=  653 RMS= 0.82561E-03 Markov E=    -403.8032351     t=    70991.0
Qu      18728 E=     -396.4107411219 steps=  545 RMS= 0.82699E-03 Markov E=    -403.8032351     t=    70992.6
Qu      18729 E=     -403.8032281509 steps=  650 RMS= 0.91289E-03 Markov E=    -403.8032351     t=    70994.8
Qu      18730 E=     -392.8343849050 steps=  680 RMS= 0.98888E-03 Markov E=    -403.8032282     t=    70997.1
Qu      18731 E=     -396.9037459083 steps=  589 RMS= 0.90536E-03 Markov E=    -403.8032282     t=    70999.0
Qu      18732 E=     -395.7058684819 steps=  412 RMS= 0.97827E-03 Markov E=    -403.8032282     t=    71000.1
Qu      18733 E=     -399.7251531506 steps=  502 RMS= 0.92406E-03 Markov E=    -403.8032282     t=    71001.5
Qu      18734 E=     -394.5438879503 steps=  679 RMS= 0.98866E-03 Markov E=    -403.8032282     t=    71003.8
Qu      18735 E=     -390.9519055438 steps=  923 RMS= 0.93813E-03 Markov E=    -403.8032282     t=    71007.1
Qu      18736 E=     -390.0060446107 steps=  865 RMS= 0.70632E-03 Markov E=    -403.8032282     t=    71010.3
Qu      18737 E=     -381.3986978188 steps=  621 RMS= 0.88097E-03 Markov E=    -403.8032282     t=    71012.4
Qu      18738 E=     -389.9009144152 steps=  758 RMS= 0.82461E-03 Markov E=    -403.8032282     t=    71014.8
Qu      18739 E=     -385.2023786640 steps=  589 RMS= 0.64236E-03 Markov E=    -403.8032282     t=    71016.7
Qu      18740 E=     -403.8032325879 steps=  425 RMS= 0.94815E-03 Markov E=    -403.8032282     t=    71017.9
Qu      18741 E=     -392.4377025787 steps=  545 RMS= 0.99385E-03 Markov E=    -403.8032326     t=    71019.6
Qu      18742 E=     -403.8032356445 steps=  534 RMS= 0.99088E-03 Markov E=    -403.8032326     t=    71021.3
Qu      18743 E=     -391.3614633395 steps=  666 RMS= 0.83703E-03 Markov E=    -403.8032356     t=    71023.5
Qu      18744 E=     -391.1977150820 steps=  540 RMS= 0.95105E-03 Markov E=    -403.8032356     t=    71025.2
Qu      18745 E=     -394.9613874563 steps=  570 RMS= 0.99761E-03 Markov E=    -403.8032356     t=    71027.0
Qu      18746 E=     -388.8762855164 steps=  518 RMS= 0.78223E-03 Markov E=    -403.8032356     t=    71028.6
Qu      18747 E=     -389.3438108002 steps=  676 RMS= 0.96309E-03 Markov E=    -403.8032356     t=    71030.9
Qu      18748 E=     -384.2734900286 steps=  909 RMS= 0.65998E-03 Markov E=    -403.8032356     t=    71034.1
Qu      18749 E=     -394.4267175196 steps=  506 RMS= 0.97705E-03 Markov E=    -403.8032356     t=    71035.6
Qu      18750 E=     -390.7911970136 steps=  801 RMS= 0.88324E-03 Markov E=    -403.8032356     t=    71038.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      18751 E=     -391.2944661596 steps=  819 RMS= 0.76604E-03 Markov E=    -403.8032356     t=    71041.2
Qu      18752 E=     -389.3374547006 steps=  655 RMS= 0.86686E-03 Markov E=    -403.8032356     t=    71043.4
Qu      18753 E=     -392.5594919997 steps=  500 RMS= 0.91478E-03 Markov E=    -403.8032356     t=    71044.9
Qu      18754 E=     -403.8030824753 steps=  355 RMS= 0.85709E-03 Markov E=    -403.8032356     t=    71045.8
Qu      18755 E=     -398.4035882410 steps=  694 RMS= 0.73206E-03 Markov E=    -403.8030825     t=    71048.1
Qu      18756 E=     -392.3451850130 steps=  622 RMS= 0.86034E-03 Markov E=    -403.8030825     t=    71050.2
Qu      18757 E=     -390.1159114227 steps=  430 RMS= 0.91164E-03 Markov E=    -403.8030825     t=    71051.4
Qu      18758 E=     -392.9092866501 steps=  664 RMS= 0.92843E-03 Markov E=    -403.8030825     t=    71053.5
Qu      18759 E=     -389.2995892326 steps=  535 RMS= 0.97434E-03 Markov E=    -403.8030825     t=    71055.1
Qu      18760 E=     -393.9259389769 steps=  441 RMS= 0.92562E-03 Markov E=    -403.8030825     t=    71056.4
Qu      18761 E=     -401.3023288507 steps=  626 RMS= 0.93364E-03 Markov E=    -403.8030825     t=    71058.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18762  did not converge
Qu      18762 E=  2404322.4876044280 steps= 8452 RMS= 0.53392E-01 Markov E=    -401.3023289     t=    71095.8
Qu      18763 E=     -393.0125665939 steps=  639 RMS= 0.89004E-03 Markov E=    -401.3023289     t=    71097.9
Qu      18764 E=     -404.8016670901 steps=  562 RMS= 0.82741E-03 Markov E=    -401.3023289     t=    71099.7
Qu      18765 E=     -399.0598065530 steps=  468 RMS= 0.88793E-03 Markov E=    -404.8016671     t=    71101.1
Qu      18766 E=     -396.2175255052 steps=  584 RMS= 0.89305E-03 Markov E=    -404.8016671     t=    71102.9
Qu      18767 E=     -397.5812189442 steps=  448 RMS= 0.95471E-03 Markov E=    -404.8016671     t=    71104.3
Qu      18768 E=     -404.8016626041 steps=  543 RMS= 0.97585E-03 Markov E=    -404.8016671     t=    71106.0
Qu      18769 E=     -386.7481316014 steps=  607 RMS= 0.84390E-03 Markov E=    -404.8016626     t=    71107.9
Qu      18770 E=     -393.8281927376 steps=  712 RMS= 0.89710E-03 Markov E=    -404.8016626     t=    71110.3
Qu      18771 E=     -398.4468704864 steps=  438 RMS= 0.80123E-03 Markov E=    -404.8016626     t=    71111.5
Qu      18772 E=     -397.0810175117 steps=  426 RMS= 0.99885E-03 Markov E=    -404.8016626     t=    71112.7
Qu      18773 E=     -404.8016225900 steps=  374 RMS= 0.99142E-03 Markov E=    -404.8016626     t=    71113.8
Qu      18774 E=     -397.7667359136 steps=  605 RMS= 0.85797E-03 Markov E=    -404.8016226     t=    71115.7
Qu      18775 E=     -398.0991756375 steps=  371 RMS= 0.99847E-03 Markov E=    -404.8016226     t=    71116.7
Qu      18776 E=     -400.5104772135 steps=  504 RMS= 0.85879E-03 Markov E=    -404.8016226     t=    71118.2
Qu      18777 E=     -381.1892742338 steps=  553 RMS= 0.98817E-03 Markov E=    -404.8016226     t=    71119.8
Qu      18778 E=     -395.5499805394 steps=  725 RMS= 0.86009E-03 Markov E=    -404.8016226     t=    71122.2
Qu      18779 E=     -393.0403064148 steps=  455 RMS= 0.68153E-03 Markov E=    -404.8016226     t=    71123.5
Qu      18780 E=     -398.4468932437 steps=  590 RMS= 0.90509E-03 Markov E=    -404.8016226     t=    71125.4
Qu      18781 E=     -394.9131131276 steps=  470 RMS= 0.72684E-03 Markov E=    -404.8016226     t=    71126.8
Qu      18782 E=     -396.2174858574 steps=  708 RMS= 0.88632E-03 Markov E=    -404.8016226     t=    71129.2
Qu      18783 E=     -400.6148990727 steps=  405 RMS= 0.79741E-03 Markov E=    -404.8016226     t=    71130.3
Qu      18784 E=     2109.9934153490 steps=  600 RMS= 0.84060E-03 Markov E=    -404.8016226     t=    71132.3
Qu      18785 E=     -392.1854411310 steps=  467 RMS= 0.89348E-03 Markov E=    -404.8016226     t=    71133.7
Qu      18786 E=     -404.8016338866 steps=  395 RMS= 0.93264E-03 Markov E=    -404.8016226     t=    71134.8
Qu      18787 E=     -399.5969562369 steps=  389 RMS= 0.90322E-03 Markov E=    -404.8016339     t=    71135.8
Qu      18788 E=     -399.8162858831 steps=  722 RMS= 0.94347E-03 Markov E=    -404.8016339     t=    71138.3
Qu      18789 E=     2985.8453138256 steps=  954 RMS= 0.71844E-03 Markov E=    -404.8016339     t=    71141.5
Qu      18790 E=     -396.5515182588 steps=  622 RMS= 0.73033E-03 Markov E=    -404.8016339     t=    71143.5
Qu      18791 E=     -386.7143088917 steps=  575 RMS= 0.99129E-03 Markov E=    -404.8016339     t=    71145.3
Qu      18792 E=     -393.2678539001 steps=  511 RMS= 0.92683E-03 Markov E=    -404.8016339     t=    71146.8
Qu      18793 E=     -396.2175002739 steps=  572 RMS= 0.99532E-03 Markov E=    -404.8016339     t=    71148.6
Qu      18794 E=   147425.7219913667 steps= 4977 RMS= 0.74533E-03 Markov E=    -404.8016339     t=    71170.1
Qu      18795 E=     -392.1245888199 steps=  696 RMS= 0.90247E-03 Markov E=    -404.8016339     t=    71172.4
Qu      18796 E=     -396.2173651861 steps=  713 RMS= 0.83301E-03 Markov E=    -404.8016339     t=    71174.8
Qu      18797 E=     -396.2174940812 steps=  613 RMS= 0.83199E-03 Markov E=    -404.8016339     t=    71176.8
Qu      18798 E=     -378.4963846921 steps= 1021 RMS= 0.85792E-03 Markov E=    -404.8016339     t=    71180.4
Qu      18799 E=     -399.1363160178 steps=  729 RMS= 0.77798E-03 Markov E=    -404.8016339     t=    71183.0
Qu      18800 E=     -395.6872026573 steps=  734 RMS= 0.79877E-03 Markov E=    -404.8016339     t=    71185.4
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      18801 E=     -395.6882688649 steps=  502 RMS= 0.85187E-03 Markov E=    -404.8016339     t=    71187.0
Qu      18802 E=     -398.4468666903 steps=  781 RMS= 0.77591E-03 Markov E=    -404.8016339     t=    71189.7
Qu      18803 E=     -404.8016551039 steps=  406 RMS= 0.92289E-03 Markov E=    -404.8016339     t=    71190.8
Qu      18804 E=     -399.8119853103 steps=  491 RMS= 0.88090E-03 Markov E=    -404.8016551     t=    71192.3
Qu      18805 E=     -398.8060615155 steps=  501 RMS= 0.90638E-03 Markov E=    -404.8016551     t=    71193.9
Qu      18806 E=     -391.6876342743 steps=  924 RMS= 0.75362E-03 Markov E=    -404.8016551     t=    71197.2
Qu      18807 E=     -395.5542250528 steps=  797 RMS= 0.57369E-03 Markov E=    -404.8016551     t=    71199.9
Qu      18808 E=     -396.2174928885 steps=  640 RMS= 0.71667E-03 Markov E=    -404.8016551     t=    71202.0
Qu      18809 E=     -393.0495572443 steps=  765 RMS= 0.87389E-03 Markov E=    -404.8016551     t=    71204.7
Qu      18810 E=     -395.6882842492 steps=  445 RMS= 0.63959E-03 Markov E=    -404.8016551     t=    71206.0
Qu      18811 E=     -395.6882170687 steps=  598 RMS= 0.93621E-03 Markov E=    -404.8016551     t=    71207.9
Qu      18812 E=     -396.2174984349 steps=  735 RMS= 0.89247E-03 Markov E=    -404.8016551     t=    71210.3
Qu      18813 E=     -396.2178731311 steps=  630 RMS= 0.75281E-03 Markov E=    -404.8016551     t=    71212.3
Qu      18814 E=     -395.8670779012 steps=  645 RMS= 0.96618E-03 Markov E=    -404.8016551     t=    71214.5
Qu      18815 E=     -396.4219719640 steps=  616 RMS= 0.95028E-03 Markov E=    -404.8016551     t=    71216.5
Qu      18816 E=     -387.3195586068 steps=  841 RMS= 0.94478E-03 Markov E=    -404.8016551     t=    71219.4
Qu      18817 E=     -396.2208738711 steps=  716 RMS= 0.89601E-03 Markov E=    -404.8016551     t=    71221.7
Qu      18818 E=     -391.0298972381 steps=  701 RMS= 0.76473E-03 Markov E=    -404.8016551     t=    71224.1
Qu      18819 E=     -396.2592669919 steps=  848 RMS= 0.86729E-03 Markov E=    -404.8016551     t=    71227.1
Qu      18820 E=     -396.2174325481 steps=  710 RMS= 0.70641E-03 Markov E=    -404.8016551     t=    71229.4
Qu      18821 E=     -396.2174806516 steps=  517 RMS= 0.91057E-03 Markov E=    -404.8016551     t=    71231.0
Qu      18822 E=     -397.7667675487 steps=  862 RMS= 0.50263E-03 Markov E=    -404.8016551     t=    71234.1
Qu      18823 E=     -396.2302901892 steps=  810 RMS= 0.98046E-03 Markov E=    -404.8016551     t=    71236.9
Qu      18824 E=     -399.4948272104 steps=  520 RMS= 0.65947E-03 Markov E=    -404.8016551     t=    71238.4
Qu      18825 E=     -388.7697356667 steps=  824 RMS= 0.74223E-03 Markov E=    -404.8016551     t=    71241.3
Qu      18826 E=     -395.6882736224 steps=  562 RMS= 0.82820E-03 Markov E=    -404.8016551     t=    71243.0
Qu      18827 E=     -393.9614436984 steps=  654 RMS= 0.96334E-03 Markov E=    -404.8016551     t=    71245.2
Qu      18828 E=     -401.9575376838 steps=  398 RMS= 0.92923E-03 Markov E=    -404.8016551     t=    71246.3
Qu      18829 E=     -397.0938078371 steps=  469 RMS= 0.87784E-03 Markov E=    -404.8016551     t=    71247.6
Qu      18830 E=     -393.9490774082 steps=  892 RMS= 0.45926E-03 Markov E=    -404.8016551     t=    71250.7
Qu      18831 E=     -391.2891950444 steps=  778 RMS= 0.97732E-03 Markov E=    -404.8016551     t=    71253.3
Qu      18832 E=     -404.1385174895 steps=  473 RMS= 0.99009E-03 Markov E=    -404.8016551     t=    71254.7
Qu      18833 E=     -381.6760630108 steps=  721 RMS= 0.72465E-03 Markov E=    -404.1385175     t=    71257.1
Qu      18834 E=     -398.1906337462 steps=  673 RMS= 0.62985E-03 Markov E=    -404.1385175     t=    71259.4
Qu      18835 E=     -396.0626922846 steps=  690 RMS= 0.96770E-03 Markov E=    -404.1385175     t=    71261.7
Qu      18836 E=     -400.9229894394 steps=  381 RMS= 0.98963E-03 Markov E=    -404.1385175     t=    71262.7
Qu      18837 E=     2979.9011462002 steps=  838 RMS= 0.98358E-03 Markov E=    -404.1385175     t=    71265.6
Qu      18838 E=     -390.3297629067 steps=  398 RMS= 0.91383E-03 Markov E=    -404.1385175     t=    71266.7
Qu      18839 E=     -387.6549145247 steps=  718 RMS= 0.96285E-03 Markov E=    -404.1385175     t=    71269.1
Qu      18840 E=     -387.3457623683 steps=  716 RMS= 0.69999E-03 Markov E=    -404.1385175     t=    71271.5
Qu      18841 E=     -388.4015229021 steps=  476 RMS= 0.85121E-03 Markov E=    -404.1385175     t=    71272.9
Qu      18842 E=     -382.7226934664 steps=  755 RMS= 0.63208E-03 Markov E=    -404.1385175     t=    71275.4
Qu      18843 E=     -391.3989801689 steps=  511 RMS= 0.91816E-03 Markov E=    -404.1385175     t=    71277.0
Qu      18844 E=     -392.3891383332 steps= 1095 RMS= 0.78141E-03 Markov E=    -404.1385175     t=    71281.1
Qu      18845 E=     -372.0486399746 steps=  779 RMS= 0.45635E-03 Markov E=    -404.1385175     t=    71283.7
Qu      18846 E=     -400.7492327939 steps=  406 RMS= 0.93560E-03 Markov E=    -404.1385175     t=    71284.8
Qu      18847 E=     -403.8309295864 steps=  723 RMS= 0.85620E-03 Markov E=    -404.1385175     t=    71287.3
Qu      18848 E=     -403.8308446916 steps=  362 RMS= 0.98514E-03 Markov E=    -403.8309296     t=    71288.2
Qu      18849 E=     -393.5544304743 steps=  709 RMS= 0.77881E-03 Markov E=    -403.8308447     t=    71290.6
Qu      18850 E=     -397.1309566147 steps=  406 RMS= 0.99107E-03 Markov E=    -403.8308447     t=    71291.7
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      18851 E=     -403.8308361113 steps=  375 RMS= 0.79351E-03 Markov E=    -403.8308447     t=    71292.7
Qu      18852 E=     -398.3341048162 steps=  328 RMS= 0.98635E-03 Markov E=    -403.8308361     t=    71293.5
Qu      18853 E=     -380.0289950330 steps= 1014 RMS= 0.75234E-03 Markov E=    -403.8308361     t=    71297.3
Qu      18854 E=     -339.7959326641 steps=  686 RMS= 0.64772E-03 Markov E=    -403.8308361     t=    71299.6
Qu      18855 E=     -403.3154575749 steps=  368 RMS= 0.96138E-03 Markov E=    -403.8308361     t=    71300.6
Qu      18856 E=     -395.2258778776 steps=  832 RMS= 0.75924E-03 Markov E=    -403.3154576     t=    71303.5
Qu      18857 E=     -395.2258269479 steps=  694 RMS= 0.84125E-03 Markov E=    -403.3154576     t=    71305.8
Qu      18858 E=     -393.6761166035 steps=  420 RMS= 0.78855E-03 Markov E=    -403.3154576     t=    71306.9
Qu      18859 E=     -395.2258302204 steps=  581 RMS= 0.69290E-03 Markov E=    -403.3154576     t=    71308.7
Qu      18860 E=     -403.3154202302 steps=  376 RMS= 0.95827E-03 Markov E=    -403.3154576     t=    71309.7
Qu      18861 E=     -398.9418470074 steps=  463 RMS= 0.83650E-03 Markov E=    -403.3154202     t=    71311.1
Qu      18862 E=     -395.2262121804 steps=  736 RMS= 0.86067E-03 Markov E=    -403.3154202     t=    71313.6
WARNING - Quench   18863  did not converge
Qu      18863 E=  1009164.9217929750 steps=10000 RMS= 0.57557     Markov E=    -403.3154202     t=    71356.7
Qu      18864 E=     -388.7410833251 steps=  712 RMS= 0.78839E-03 Markov E=    -403.3154202     t=    71359.0
Qu      18865 E=     -403.3155869886 steps=  408 RMS= 0.91077E-03 Markov E=    -403.3154202     t=    71360.1
Qu      18866 E=     -396.1385155897 steps=  429 RMS= 0.93574E-03 Markov E=    -403.3155870     t=    71361.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18867  did not converge
Qu      18867 E=     3787.3914346055 steps=  997 RMS= 0.59980E-02 Markov E=    -403.3155870     t=    71365.0
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
ASN   7 in SEG  1 has failed the amide bond check with angle****** IICD=    65
 AMIDE BOND CHECK FAILED - discarding structure
Qu      18868 E=     -395.2258273452 steps=  654 RMS= 0.77597E-03 Markov E=    -403.3155870     t=    71367.2
Qu      18869 E=     -403.6173959515 steps=  522 RMS= 0.94890E-03 Markov E=    -403.3155870     t=    71368.8
Qu      18870 E=     -396.2968787050 steps=  428 RMS= 0.95099E-03 Markov E=    -403.6173960     t=    71370.0
Qu      18871 E=     -399.4280524355 steps=  441 RMS= 0.97574E-03 Markov E=    -403.6173960     t=    71371.2
Qu      18872 E=     -395.8448882246 steps=  579 RMS= 0.92027E-03 Markov E=    -403.6173960     t=    71373.1
Qu      18873 E=     -396.7677797772 steps=  844 RMS= 0.86174E-03 Markov E=    -403.6173960     t=    71376.1
Qu      18874 E=     -395.9620846292 steps=  542 RMS= 0.91491E-03 Markov E=    -403.6173960     t=    71377.7
Qu      18875 E=     -394.8401592609 steps=  487 RMS= 0.95090E-03 Markov E=    -403.6173960     t=    71379.2
Qu      18876 E=     -399.3520814614 steps=  430 RMS= 0.99296E-03 Markov E=    -403.6173960     t=    71380.4
Qu      18877 E=     -382.6959530891 steps=  566 RMS= 0.78257E-03 Markov E=    -403.6173960     t=    71382.2
Qu      18878 E=     -403.6173816576 steps=  483 RMS= 0.97284E-03 Markov E=    -403.6173960     t=    71383.6
Qu      18879 E=     -403.6173908361 steps=  416 RMS= 0.94305E-03 Markov E=    -403.6173817     t=    71384.8
Qu      18880 E=     -400.3442311971 steps=  717 RMS= 0.99358E-03 Markov E=    -403.6173908     t=    71387.3
Qu      18881 E=     -393.2445632355 steps=  506 RMS= 0.81728E-03 Markov E=    -403.6173908     t=    71388.9
Qu      18882 E=     -403.6173748966 steps=  382 RMS= 0.83417E-03 Markov E=    -403.6173908     t=    71389.9
Qu      18883 E=     -378.2824924419 steps=  831 RMS= 0.98755E-03 Markov E=    -403.6173749     t=    71392.7
Qu      18884 E=     3278.7765965134 steps= 1056 RMS= 0.94726E-03 Markov E=    -403.6173749     t=    71396.6
Qu      18885 E=     -386.4464722144 steps=  807 RMS= 0.77768E-03 Markov E=    -403.6173749     t=    71399.4
Qu      18886 E=     -403.6173833866 steps=  423 RMS= 0.88163E-03 Markov E=    -403.6173749     t=    71400.6
Qu      18887 E=     -375.5398321851 steps=  749 RMS= 0.91407E-03 Markov E=    -403.6173834     t=    71403.1
Qu      18888 E=     -396.4460144087 steps=  644 RMS= 0.99661E-03 Markov E=    -403.6173834     t=    71405.2
Qu      18889 E=     -384.4472697315 steps=  880 RMS= 0.66633E-03 Markov E=    -403.6173834     t=    71408.3
Qu      18890 E=     -400.2487060698 steps=  394 RMS= 0.94234E-03 Markov E=    -403.6173834     t=    71409.4
Qu      18891 E=     -403.6173958352 steps=  424 RMS= 0.97219E-03 Markov E=    -403.6173834     t=    71410.6
Qu      18892 E=     -385.1220088192 steps=  733 RMS= 0.94533E-03 Markov E=    -403.6173958     t=    71413.0
Qu      18893 E=     -393.7438252453 steps=  699 RMS= 0.86381E-03 Markov E=    -403.6173958     t=    71415.4
Qu      18894 E=     -380.3600719554 steps=  860 RMS= 0.80977E-03 Markov E=    -403.6173958     t=    71418.3
Qu      18895 E=     -398.7044320235 steps=  818 RMS= 0.94206E-03 Markov E=    -403.6173958     t=    71421.2
Qu      18896 E=     -400.1719267113 steps=  513 RMS= 0.76564E-03 Markov E=    -403.6173958     t=    71422.7
Qu      18897 E=     -401.8288542465 steps=  445 RMS= 0.96234E-03 Markov E=    -403.6173958     t=    71424.0
Qu      18898 E=     -386.6614493541 steps=  874 RMS= 0.84080E-03 Markov E=    -403.6173958     t=    71427.1
Qu      18899 E=     -397.7385325867 steps=  590 RMS= 0.83358E-03 Markov E=    -403.6173958     t=    71429.0
Qu      18900 E=     -396.9010189094 steps=  743 RMS= 0.87240E-03 Markov E=    -403.6173958     t=    71431.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      18901 E=     -381.9643629768 steps=  756 RMS= 0.60923E-03 Markov E=    -403.6173958     t=    71434.1
Qu      18902 E=     -401.8406338287 steps=  637 RMS= 0.76461E-03 Markov E=    -403.6173958     t=    71436.3
Qu      18903 E=     -386.7255524660 steps=  939 RMS= 0.92103E-03 Markov E=    -403.6173958     t=    71439.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18904  did not converge
Qu      18904 E=   991076.5955625583 steps= 9911 RMS= 0.26076E-01 Markov E=    -403.6173958     t=    71484.4
Qu      18905 E=     -403.6173915663 steps=  451 RMS= 0.74697E-03 Markov E=    -403.6173958     t=    71485.7
Qu      18906 E=     -404.3176472327 steps=  615 RMS= 0.98942E-03 Markov E=    -403.6173916     t=    71487.7
Qu      18907 E=     -397.7385118235 steps=  692 RMS= 0.40002E-03 Markov E=    -404.3176472     t=    71490.1
Qu      18908 E=     -402.8399423614 steps=  604 RMS= 0.85058E-03 Markov E=    -404.3176472     t=    71492.0
Qu      18909 E=     -380.1750164925 steps=  733 RMS= 0.86678E-03 Markov E=    -404.3176472     t=    71494.3
Qu      18910 E=     -404.3631281633 steps=  440 RMS= 0.76932E-03 Markov E=    -404.3176472     t=    71495.6
WARNING - Quench   18911  did not converge
Qu      18911 E=  1972559.5342307020 steps=10000 RMS= 0.98653     Markov E=    -404.3631282     t=    71539.9
Qu      18912 E=     -404.3421911960 steps=  550 RMS= 0.83484E-03 Markov E=    -404.3631282     t=    71541.6
Qu      18913 E=     -396.7006370938 steps=  757 RMS= 0.74380E-03 Markov E=    -404.3421912     t=    71544.2
Qu      18914 E=     -404.8792614544 steps=  547 RMS= 0.90106E-03 Markov E=    -404.3421912     t=    71545.9
Qu      18915 E=     -404.8792275521 steps=  462 RMS= 0.97842E-03 Markov E=    -404.8792615     t=    71547.3
Qu      18916 E=     -398.8217606060 steps=  440 RMS= 0.98648E-03 Markov E=    -404.8792276     t=    71548.5
Qu      18917 E=     -396.8437063653 steps=  477 RMS= 0.57566E-03 Markov E=    -404.8792276     t=    71549.9
Qu      18918 E=     -406.5475880217 steps=  523 RMS= 0.73965E-03 Markov E=    -404.8792276     t=    71551.5
Qu      18919 E=     -402.5466846560 steps=  400 RMS= 0.99644E-03 Markov E=    -406.5475880     t=    71552.6
Qu      18920 E=     -400.4946344344 steps=  623 RMS= 0.98269E-03 Markov E=    -406.5475880     t=    71554.7
WARNING - Quench   18921  did not converge
Qu      18921 E=  1075098.0539347850 steps=10000 RMS= 0.70075     Markov E=    -406.5475880     t=    71599.3
Qu      18922 E=     -398.8217885262 steps=  602 RMS= 0.98048E-03 Markov E=    -406.5475880     t=    71601.2
Qu      18923 E=     -406.5475664724 steps=  404 RMS= 0.90523E-03 Markov E=    -406.5475880     t=    71602.3
Qu      18924 E=     -394.3021318630 steps=  745 RMS= 0.78569E-03 Markov E=    -406.5475665     t=    71604.9
Qu      18925 E=     -398.8222421754 steps=  677 RMS= 0.94170E-03 Markov E=    -406.5475665     t=    71607.1
Qu      18926 E=     -405.9201344593 steps=  619 RMS= 0.86986E-03 Markov E=    -406.5475665     t=    71609.1
Qu      18927 E=     -400.9920591622 steps=  512 RMS= 0.81012E-03 Markov E=    -405.9201345     t=    71610.7
Qu      18928 E=     -405.9201358990 steps=  580 RMS= 0.76110E-03 Markov E=    -405.9201345     t=    71612.5
Qu      18929 E=     -394.6497705415 steps=  516 RMS= 0.84617E-03 Markov E=    -405.9201359     t=    71614.1
Qu      18930 E=     -400.4498771049 steps=  422 RMS= 0.98179E-03 Markov E=    -405.9201359     t=    71615.3
WARNING - Quench   18931  did not converge
Qu      18931 E=   990654.1123219181 steps=10000 RMS= 0.27387     Markov E=    -405.9201359     t=    71658.0
Qu      18932 E=     -397.1637858295 steps=  589 RMS= 0.92545E-03 Markov E=    -405.9201359     t=    71659.9
Qu      18933 E=     -399.4381020455 steps=  529 RMS= 0.89094E-03 Markov E=    -405.9201359     t=    71661.5
Qu      18934 E=     -398.2732107389 steps=  685 RMS= 0.86881E-03 Markov E=    -405.9201359     t=    71663.8
Qu      18935 E=     -394.9755645998 steps=  773 RMS= 0.88702E-03 Markov E=    -405.9201359     t=    71666.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   18936  did not converge
Qu      18936 E=  1340127.6300050300 steps=  253 RMS=  1432.7     Markov E=    -405.9201359     t=    71667.7
Qu      18937 E=     -397.5185513294 steps=  633 RMS= 0.75565E-03 Markov E=    -405.9201359     t=    71669.7
Qu      18938 E=     -398.2731199739 steps=  693 RMS= 0.75567E-03 Markov E=    -405.9201359     t=    71672.0
Qu      18939 E=     -388.4917132779 steps=  595 RMS= 0.92019E-03 Markov E=    -405.9201359     t=    71674.0
Qu      18940 E=     -393.3985768930 steps=  709 RMS= 0.88482E-03 Markov E=    -405.9201359     t=    71676.4
Qu      18941 E=     -390.0109461955 steps=  887 RMS= 0.75619E-03 Markov E=    -405.9201359     t=    71679.5
Qu      18942 E=     -402.1858264070 steps=  510 RMS= 0.99443E-03 Markov E=    -405.9201359     t=    71681.1
Qu      18943 E=     -402.1858495877 steps=  488 RMS= 0.79727E-03 Markov E=    -405.9201359     t=    71682.5
Qu      18944 E=     -396.0719943949 steps=  580 RMS= 0.88249E-03 Markov E=    -405.9201359     t=    71684.4
Qu      18945 E=     -397.1637690242 steps=  686 RMS= 0.92710E-03 Markov E=    -405.9201359     t=    71686.7
Qu      18946 E=     -396.0725648207 steps=  608 RMS= 0.79056E-03 Markov E=    -405.9201359     t=    71688.6
Qu      18947 E=     -398.2732407610 steps=  541 RMS= 0.90005E-03 Markov E=    -405.9201359     t=    71690.3
Qu      18948 E=     -402.1858433412 steps=  406 RMS= 0.84370E-03 Markov E=    -405.9201359     t=    71691.4
Qu      18949 E=     -393.2057339096 steps=  675 RMS= 0.97125E-03 Markov E=    -405.9201359     t=    71693.7
Qu      18950 E=     -398.1964611867 steps=  775 RMS= 0.89511E-03 Markov E=    -405.9201359     t=    71696.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      18951 E=     -397.1636202889 steps=  774 RMS= 0.96556E-03 Markov E=    -405.9201359     t=    71699.0
Qu      18952 E=     -398.7980292042 steps=  521 RMS= 0.93071E-03 Markov E=    -405.9201359     t=    71700.6
Qu      18953 E=     -391.2147581535 steps= 1021 RMS= 0.65172E-03 Markov E=    -405.9201359     t=    71704.3
Qu      18954 E=     -402.1858466888 steps=  480 RMS= 0.94463E-03 Markov E=    -405.9201359     t=    71705.8
Qu      18955 E=     -403.8825839999 steps=  388 RMS= 0.95959E-03 Markov E=    -405.9201359     t=    71706.8
Qu      18956 E=     -398.2732214917 steps=  681 RMS= 0.86242E-03 Markov E=    -405.9201359     t=    71709.1
Qu      18957 E=     -404.1644304904 steps=  371 RMS= 0.82174E-03 Markov E=    -405.9201359     t=    71710.1
Qu      18958 E=     -399.4770694666 steps=  773 RMS= 0.77056E-03 Markov E=    -405.9201359     t=    71712.8
Qu      18959 E=     -387.9888613591 steps=  541 RMS= 0.77540E-03 Markov E=    -405.9201359     t=    71714.5
Qu      18960 E=     -387.7619854325 steps=  979 RMS= 0.99912E-03 Markov E=    -405.9201359     t=    71718.1
Qu      18961 E=     -404.2758941498 steps=  360 RMS= 0.89422E-03 Markov E=    -405.9201359     t=    71719.0
Qu      18962 E=     -398.2732500400 steps=  597 RMS= 0.99974E-03 Markov E=    -405.9201359     t=    71721.0
Qu      18963 E=     -405.9201136297 steps=  342 RMS= 0.96332E-03 Markov E=    -405.9201359     t=    71721.8
Qu      18964 E=     -405.0504255129 steps=  692 RMS= 0.89102E-03 Markov E=    -405.9201136     t=    71724.2
Qu      18965 E=     -396.0338468527 steps=  492 RMS= 0.93294E-03 Markov E=    -405.9201136     t=    71725.7
Qu      18966 E=     -398.2731709290 steps=  593 RMS= 0.93334E-03 Markov E=    -405.9201136     t=    71727.6
Qu      18967 E=     -398.2732613894 steps=  609 RMS= 0.66804E-03 Markov E=    -405.9201136     t=    71729.6
Qu      18968 E=     -398.2732294840 steps=  522 RMS= 0.99576E-03 Markov E=    -405.9201136     t=    71731.1
Qu      18969 E=     -402.0646122467 steps=  491 RMS= 0.95263E-03 Markov E=    -405.9201136     t=    71732.6
Qu      18970 E=     -405.5095229668 steps=  348 RMS= 0.75597E-03 Markov E=    -405.9201136     t=    71733.5
Qu      18971 E=     -397.5183643774 steps=  585 RMS= 0.92871E-03 Markov E=    -405.5095230     t=    71735.4
Qu      18972 E=     -397.5185464859 steps=  574 RMS= 0.86250E-03 Markov E=    -405.5095230     t=    71737.2
Qu      18973 E=     -398.2732264007 steps=  500 RMS= 0.99214E-03 Markov E=    -405.5095230     t=    71738.7
Qu      18974 E=     -401.0965956347 steps=  468 RMS= 0.98492E-03 Markov E=    -405.5095230     t=    71740.0
Qu      18975 E=     -398.2731928053 steps=  416 RMS= 0.97922E-03 Markov E=    -405.5095230     t=    71741.2
Qu      18976 E=     -398.2732013710 steps=  554 RMS= 0.86774E-03 Markov E=    -405.5095230     t=    71742.9
Qu      18977 E=     -397.5392788887 steps=  923 RMS= 0.84405E-03 Markov E=    -405.5095230     t=    71746.1
Qu      18978 E=     -393.7656621998 steps=  591 RMS= 0.82928E-03 Markov E=    -405.5095230     t=    71748.1
Qu      18979 E=     -394.9419204341 steps=  843 RMS= 0.99581E-03 Markov E=    -405.5095230     t=    71751.1
Qu      18980 E=     -397.5184317877 steps=  566 RMS= 0.86745E-03 Markov E=    -405.5095230     t=    71752.9
Qu      18981 E=     -405.5095104998 steps=  347 RMS= 0.77116E-03 Markov E=    -405.5095230     t=    71753.8
Qu      18982 E=     -396.6611291996 steps=  526 RMS= 0.92203E-03 Markov E=    -405.5095105     t=    71755.4
Qu      18983 E=     -400.7076530716 steps=  611 RMS= 0.85163E-03 Markov E=    -405.5095105     t=    71757.4
Qu      18984 E=     -397.5185811622 steps=  562 RMS= 0.80869E-03 Markov E=    -405.5095105     t=    71759.2
Qu      18985 E=     -393.4614716325 steps=  628 RMS= 0.94700E-03 Markov E=    -405.5095105     t=    71761.2
Qu      18986 E=     -405.0504197859 steps=  814 RMS= 0.77827E-03 Markov E=    -405.5095105     t=    71764.1
Qu      18987 E=     -398.2732284450 steps=  633 RMS= 0.57550E-03 Markov E=    -405.5095105     t=    71766.2
Qu      18988 E=     -405.5095126666 steps=  392 RMS= 0.93757E-03 Markov E=    -405.5095105     t=    71767.2
Qu      18989 E=     -394.7207036046 steps=  637 RMS= 0.97566E-03 Markov E=    -405.5095127     t=    71769.4
Qu      18990 E=     -398.2888612046 steps=  723 RMS= 0.80211E-03 Markov E=    -405.5095127     t=    71771.8
WARNING - Quench   18991  did not converge
Qu      18991 E=  1018909.4204503830 steps=10000 RMS=  2.9060     Markov E=    -405.5095127     t=    71816.1
Qu      18992 E=     2974.4575176631 steps=  715 RMS= 0.80842E-03 Markov E=    -405.5095127     t=    71818.5
Qu      18993 E=     -400.2045212637 steps=  511 RMS= 0.87269E-03 Markov E=    -405.5095127     t=    71820.1
Qu      18994 E=     -404.3156484215 steps=  424 RMS= 0.97915E-03 Markov E=    -405.5095127     t=    71821.3
Qu      18995 E=     -405.5094637040 steps=  357 RMS= 0.91385E-03 Markov E=    -405.5095127     t=    71822.2
Qu      18996 E=     -398.2732255770 steps=  633 RMS= 0.70878E-03 Markov E=    -405.5094637     t=    71824.3
Qu      18997 E=     -394.5782520640 steps=  625 RMS= 0.93122E-03 Markov E=    -405.5094637     t=    71826.3
Qu      18998 E=     -405.5095308462 steps=  383 RMS= 0.68788E-03 Markov E=    -405.5094637     t=    71827.4
Qu      18999 E=     -393.7832808462 steps=  791 RMS= 0.83979E-03 Markov E=    -405.5095308     t=    71830.2
Qu      19000 E=     -399.9790698977 steps=  657 RMS= 0.98347E-03 Markov E=    -405.5095308     t=    71832.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      19001 E=     -394.7206852754 steps=  487 RMS= 0.69063E-03 Markov E=    -405.5095308     t=    71833.8
Qu      19002 E=     -406.1390504023 steps=  380 RMS= 0.99540E-03 Markov E=    -405.5095308     t=    71834.8
Qu      19003 E=     -402.5053078823 steps=  465 RMS= 0.81862E-03 Markov E=    -406.1390504     t=    71836.2
Qu      19004 E=     -398.1342796994 steps=  513 RMS= 0.94070E-03 Markov E=    -406.1390504     t=    71837.7
Qu      19005 E=     -397.7618719555 steps=  664 RMS= 0.88911E-03 Markov E=    -406.1390504     t=    71840.0
Qu      19006 E=     -394.2016567299 steps=  487 RMS= 0.87811E-03 Markov E=    -406.1390504     t=    71841.4
Qu      19007 E=     -406.1390803525 steps=  390 RMS= 0.68116E-03 Markov E=    -406.1390504     t=    71842.5
Qu      19008 E=     -390.2833952573 steps=  950 RMS= 0.84319E-03 Markov E=    -406.1390804     t=    71845.8
Qu      19009 E=     -398.2476761963 steps=  457 RMS= 0.97453E-03 Markov E=    -406.1390804     t=    71847.2
Qu      19010 E=     -398.1343369893 steps=  543 RMS= 0.73691E-03 Markov E=    -406.1390804     t=    71848.8
Qu      19011 E=     -402.3654916840 steps=  365 RMS= 0.98797E-03 Markov E=    -406.1390804     t=    71849.8
Qu      19012 E=     -398.1341301070 steps=  586 RMS= 0.95974E-03 Markov E=    -406.1390804     t=    71851.6
Qu      19013 E=     -398.8217272455 steps=  427 RMS= 0.81088E-03 Markov E=    -406.1390804     t=    71852.8
Qu      19014 E=     -394.4722980094 steps=  755 RMS= 0.96982E-03 Markov E=    -406.1390804     t=    71855.5
Qu      19015 E=     -398.1343326460 steps=  491 RMS= 0.99798E-03 Markov E=    -406.1390804     t=    71856.9
Qu      19016 E=     -387.4565657995 steps=  855 RMS= 0.73553E-03 Markov E=    -406.1390804     t=    71859.9
Qu      19017 E=     -398.1343278593 steps=  484 RMS= 0.99978E-03 Markov E=    -406.1390804     t=    71861.3
Qu      19018 E=     -401.1824553543 steps=  526 RMS= 0.86946E-03 Markov E=    -406.1390804     t=    71862.9
Qu      19019 E=     -406.1390881743 steps=  384 RMS= 0.84422E-03 Markov E=    -406.1390804     t=    71864.0
Qu      19020 E=     -406.5475714094 steps=  670 RMS= 0.80215E-03 Markov E=    -406.1390882     t=    71866.2
Qu      19021 E=     -396.8437658790 steps=  398 RMS= 0.75231E-03 Markov E=    -406.5475714     t=    71867.3
Qu      19022 E=     -399.8828594577 steps=  449 RMS= 0.95110E-03 Markov E=    -406.5475714     t=    71868.6
Qu      19023 E=     -397.7618248261 steps=  797 RMS= 0.94085E-03 Markov E=    -406.5475714     t=    71871.4
Qu      19024 E=     -397.5382020504 steps=  456 RMS= 0.81544E-03 Markov E=    -406.5475714     t=    71872.7
Qu      19025 E=     -402.7110147294 steps=  431 RMS= 0.70176E-03 Markov E=    -406.5475714     t=    71873.9
Qu      19026 E=     -397.7618005800 steps=  643 RMS= 0.78872E-03 Markov E=    -406.5475714     t=    71876.0
WARNING - Quench   19027  did not converge
Qu      19027 E=   606682.5483623090 steps=10000 RMS=  2.5276     Markov E=    -406.5475714     t=    71921.7
Qu      19028 E=     -403.5004206784 steps=  472 RMS= 0.89490E-03 Markov E=    -406.5475714     t=    71923.0
Qu      19029 E=     -401.1845158633 steps=  361 RMS= 0.97529E-03 Markov E=    -406.5475714     t=    71924.0
Qu      19030 E=     -397.4738382455 steps=  477 RMS= 0.81567E-03 Markov E=    -406.5475714     t=    71925.4
Qu      19031 E=     -400.9013546347 steps=  505 RMS= 0.82175E-03 Markov E=    -406.5475714     t=    71926.9
Qu      19032 E=     -396.0517710255 steps=  476 RMS= 0.82548E-03 Markov E=    -406.5475714     t=    71928.3
Qu      19033 E=     -398.8218559709 steps=  601 RMS= 0.77387E-03 Markov E=    -406.5475714     t=    71930.2
Qu      19034 E=     -406.5475779860 steps=  479 RMS= 0.87657E-03 Markov E=    -406.5475714     t=    71931.6
Qu      19035 E=     -404.8792485456 steps=  559 RMS= 0.94570E-03 Markov E=    -406.5475780     t=    71933.4
Qu      19036 E=     -404.5788404541 steps=  756 RMS= 0.75077E-03 Markov E=    -406.5475780     t=    71936.0
Qu      19037 E=     -395.5580397472 steps=  869 RMS= 0.87534E-03 Markov E=    -406.5475780     t=    71939.1
Qu      19038 E=     -398.2685687996 steps=  835 RMS= 0.97344E-03 Markov E=    -406.5475780     t=    71942.0
Qu      19039 E=     -398.8218573360 steps=  501 RMS= 0.86402E-03 Markov E=    -406.5475780     t=    71943.5
Qu      19040 E=     -395.7801853524 steps=  670 RMS= 0.51266E-03 Markov E=    -406.5475780     t=    71945.8
Qu      19041 E=     -390.8157195662 steps=  676 RMS= 0.94443E-03 Markov E=    -406.5475780     t=    71948.0
Qu      19042 E=     -397.2927100387 steps=  459 RMS= 0.94340E-03 Markov E=    -406.5475780     t=    71949.3
Qu      19043 E=     -406.5475667283 steps=  383 RMS= 0.91217E-03 Markov E=    -406.5475780     t=    71950.4
Qu      19044 E=     -402.8461846824 steps=  384 RMS= 0.81149E-03 Markov E=    -406.5475667     t=    71951.4
Qu      19045 E=     -406.5475593606 steps=  384 RMS= 0.85046E-03 Markov E=    -406.5475667     t=    71952.5
Qu      19046 E=     -406.5475772982 steps=  374 RMS= 0.96630E-03 Markov E=    -406.5475594     t=    71953.5
Qu      19047 E=     -398.8217809961 steps=  611 RMS= 0.91320E-03 Markov E=    -406.5475773     t=    71955.5
Qu      19048 E=     -397.7618819691 steps=  577 RMS= 0.78964E-03 Markov E=    -406.5475773     t=    71957.3
Qu      19049 E=     -406.5475064594 steps=  385 RMS= 0.90295E-03 Markov E=    -406.5475773     t=    71958.4
Qu      19050 E=     -398.8218732154 steps=  655 RMS= 0.70130E-03 Markov E=    -406.5475065     t=    71960.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      19051 E=     -406.5475648557 steps=  380 RMS= 0.94498E-03 Markov E=    -406.5475065     t=    71961.5
Qu      19052 E=     -396.0517552528 steps=  581 RMS= 0.91709E-03 Markov E=    -406.5475649     t=    71963.4
Qu      19053 E=     -396.7008227203 steps=  675 RMS= 0.79120E-03 Markov E=    -406.5475649     t=    71965.6
Qu      19054 E=     -400.9953951186 steps=  447 RMS= 0.99485E-03 Markov E=    -406.5475649     t=    71967.0
Qu      19055 E=     -386.9127921070 steps=  641 RMS= 0.65254E-03 Markov E=    -406.5475649     t=    71969.0
Qu      19056 E=     -398.1343434687 steps=  628 RMS= 0.83006E-03 Markov E=    -406.5475649     t=    71971.0
Qu      19057 E=     -401.4804757668 steps=  369 RMS= 0.87778E-03 Markov E=    -406.5475649     t=    71972.0
Qu      19058 E=     -398.8218439510 steps=  601 RMS= 0.83355E-03 Markov E=    -406.5475649     t=    71973.9
Qu      19059 E=     -406.5475640372 steps=  416 RMS= 0.98985E-03 Markov E=    -406.5475649     t=    71975.1
Qu      19060 E=     -393.2188315729 steps=  771 RMS= 0.91952E-03 Markov E=    -406.5475640     t=    71977.8
Qu      19061 E=     -404.8792699593 steps=  580 RMS= 0.90647E-03 Markov E=    -406.5475640     t=    71979.6
Qu      19062 E=     -398.7998103736 steps=  608 RMS= 0.99183E-03 Markov E=    -406.5475640     t=    71981.6
Qu      19063 E=     -402.3806349925 steps=  382 RMS= 0.93883E-03 Markov E=    -406.5475640     t=    71982.6
Qu      19064 E=     -392.7452432780 steps=  701 RMS= 0.92414E-03 Markov E=    -406.5475640     t=    71985.0
Qu      19065 E=     -404.1441631448 steps=  613 RMS= 0.96334E-03 Markov E=    -406.5475640     t=    71987.0
Qu      19066 E=     -398.8218195656 steps=  656 RMS= 0.64230E-03 Markov E=    -406.5475640     t=    71989.1
Qu      19067 E=     -400.9954114358 steps=  456 RMS= 0.97397E-03 Markov E=    -406.5475640     t=    71990.5
Qu      19068 E=     -398.8218643966 steps=  523 RMS= 0.88900E-03 Markov E=    -406.5475640     t=    71992.1
Qu      19069 E=     -397.7618605777 steps=  461 RMS= 0.95751E-03 Markov E=    -406.5475640     t=    71993.4
Qu      19070 E=     -398.8218336955 steps=  514 RMS= 0.91084E-03 Markov E=    -406.5475640     t=    71995.0
Qu      19071 E=     -398.8218498019 steps=  638 RMS= 0.80909E-03 Markov E=    -406.5475640     t=    71997.1
Qu      19072 E=     -400.4126382526 steps=  982 RMS= 0.97009E-03 Markov E=    -406.5475640     t=    72000.7
Qu      19073 E=     -388.1617269658 steps=  437 RMS= 0.97711E-03 Markov E=    -406.5475640     t=    72001.9
Qu      19074 E=     -398.8217776701 steps=  498 RMS= 0.97546E-03 Markov E=    -406.5475640     t=    72003.3
Qu      19075 E=     -391.5762769717 steps=  677 RMS= 0.88473E-03 Markov E=    -406.5475640     t=    72005.6
Qu      19076 E=     -396.0516971852 steps=  420 RMS= 0.83794E-03 Markov E=    -406.5475640     t=    72006.7
Qu      19077 E=     -397.7619077384 steps=  463 RMS= 0.93403E-03 Markov E=    -406.5475640     t=    72008.0
Qu      19078 E=     -400.9954141617 steps=  477 RMS= 0.89553E-03 Markov E=    -406.5475640     t=    72009.5
Qu      19079 E=     -398.1343061147 steps=  533 RMS= 0.98887E-03 Markov E=    -406.5475640     t=    72011.1
Qu      19080 E=     -398.8220421137 steps=  632 RMS= 0.81445E-03 Markov E=    -406.5475640     t=    72013.1
Qu      19081 E=     -398.8218592779 steps=  548 RMS= 0.79384E-03 Markov E=    -406.5475640     t=    72014.8
Qu      19082 E=     -398.2476850556 steps=  384 RMS= 0.91888E-03 Markov E=    -406.5475640     t=    72015.9
Qu      19083 E=     -398.8218367172 steps=  470 RMS= 0.72733E-03 Markov E=    -406.5475640     t=    72017.2
Qu      19084 E=     -398.8217814706 steps=  570 RMS= 0.99452E-03 Markov E=    -406.5475640     t=    72018.9
Qu      19085 E=     -397.5541513552 steps=  787 RMS= 0.84632E-03 Markov E=    -406.5475640     t=    72021.7
Qu      19086 E=     -386.2214638563 steps=  730 RMS= 0.60044E-03 Markov E=    -406.5475640     t=    72024.1
Qu      19087 E=     -400.6952229460 steps=  617 RMS= 0.95171E-03 Markov E=    -406.5475640     t=    72026.1
Qu      19088 E=     -400.9954157330 steps=  480 RMS= 0.95514E-03 Markov E=    -406.5475640     t=    72027.5
Qu      19089 E=     -402.0378332355 steps=  641 RMS= 0.94428E-03 Markov E=    -406.5475640     t=    72029.6
Qu      19090 E=     -398.8222435116 steps=  661 RMS= 0.97451E-03 Markov E=    -406.5475640     t=    72031.8
Qu      19091 E=     -404.8792512855 steps=  421 RMS= 0.92273E-03 Markov E=    -406.5475640     t=    72033.0
Qu      19092 E=     -400.7399579071 steps=  516 RMS= 0.84127E-03 Markov E=    -404.8792513     t=    72034.5
Qu      19093 E=     -402.5493143019 steps=  432 RMS= 0.96014E-03 Markov E=    -404.8792513     t=    72035.7
Qu      19094 E=   145924.8263608212 steps= 3956 RMS= 0.75560E-03 Markov E=    -404.8792513     t=    72052.9
Qu      19095 E=     -401.1845424109 steps=  346 RMS= 0.85463E-03 Markov E=    -404.8792513     t=    72053.8
Qu      19096 E=     -396.8437718579 steps=  470 RMS= 0.96473E-03 Markov E=    -404.8792513     t=    72055.1
Qu      19097 E=     -396.8435481129 steps=  819 RMS= 0.92714E-03 Markov E=    -404.8792513     t=    72057.9
Qu      19098 E=     -406.5475785758 steps=  395 RMS= 0.84821E-03 Markov E=    -404.8792513     t=    72059.0
Qu      19099 E=     -402.3655065831 steps=  345 RMS= 0.83803E-03 Markov E=    -406.5475786     t=    72059.9
Qu      19100 E=     -403.7597368844 steps=  498 RMS= 0.76526E-03 Markov E=    -406.5475786     t=    72061.4
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      19101 E=     -398.1343609191 steps=  535 RMS= 0.71965E-03 Markov E=    -406.5475786     t=    72063.1
Qu      19102 E=     -406.5475748864 steps=  341 RMS= 0.90245E-03 Markov E=    -406.5475786     t=    72064.0
Qu      19103 E=     -397.7618768990 steps=  490 RMS= 0.93522E-03 Markov E=    -406.5475749     t=    72065.5
Qu      19104 E=     -397.7618707603 steps=  554 RMS= 0.92658E-03 Markov E=    -406.5475749     t=    72067.3
Qu      19105 E=     -406.5475455098 steps=  344 RMS= 0.66433E-03 Markov E=    -406.5475749     t=    72068.2
Qu      19106 E=     -406.5475591125 steps=  398 RMS= 0.91838E-03 Markov E=    -406.5475455     t=    72069.3
Qu      19107 E=     -400.3048177632 steps=  427 RMS= 0.95881E-03 Markov E=    -406.5475591     t=    72070.5
Qu      19108 E=     -398.6088663398 steps=  435 RMS= 0.85783E-03 Markov E=    -406.5475591     t=    72071.7
Qu      19109 E=     -406.5475502783 steps=  318 RMS= 0.95835E-03 Markov E=    -406.5475591     t=    72072.6
Qu      19110 E=     -397.7618297971 steps=  589 RMS= 0.71653E-03 Markov E=    -406.5475503     t=    72074.5
Qu      19111 E=     -405.7980280378 steps=  713 RMS= 0.91693E-03 Markov E=    -406.5475503     t=    72076.9
Qu      19112 E=     -402.3655168894 steps=  687 RMS= 0.90740E-03 Markov E=    -405.7980280     t=    72079.3
Qu      19113 E=     -405.7980620175 steps= 1102 RMS= 0.81124E-03 Markov E=    -405.7980280     t=    72083.4
Qu      19114 E=     -398.1343417775 steps=  871 RMS= 0.85796E-03 Markov E=    -405.7980620     t=    72086.5
Qu      19115 E=     -405.7980398011 steps=  459 RMS= 0.96834E-03 Markov E=    -405.7980620     t=    72087.8
Qu      19116 E=     -404.2042026860 steps=  437 RMS= 0.80641E-03 Markov E=    -405.7980398     t=    72089.1
Qu      19117 E=     -392.7769523007 steps=  431 RMS= 0.98357E-03 Markov E=    -404.2042027     t=    72090.3
Qu      19118 E=     -394.3576267038 steps=  713 RMS= 0.82213E-03 Markov E=    -404.2042027     t=    72092.7
Qu      19119 E=     -398.9545327021 steps=  377 RMS= 0.95620E-03 Markov E=    -404.2042027     t=    72093.7
Qu      19120 E=     -399.4343303140 steps=  704 RMS= 0.85317E-03 Markov E=    -404.2042027     t=    72096.1
Qu      19121 E=     -406.2262720896 steps=  484 RMS= 0.94593E-03 Markov E=    -404.2042027     t=    72097.6
Qu      19122 E=     -406.2262533612 steps=  421 RMS= 0.84614E-03 Markov E=    -406.2262721     t=    72098.7
Qu      19123 E=     -396.7005589665 steps=  777 RMS= 0.98372E-03 Markov E=    -406.2262534     t=    72101.4
Qu      19124 E=     -398.0363984103 steps=  457 RMS= 0.94300E-03 Markov E=    -406.2262534     t=    72102.7
Qu      19125 E=     -396.9766181571 steps=  400 RMS= 0.80103E-03 Markov E=    -406.2262534     t=    72103.8
Qu      19126 E=     -396.9559298925 steps=  624 RMS= 0.79225E-03 Markov E=    -406.2262534     t=    72105.8
Qu      19127 E=     -397.5381866023 steps=  426 RMS= 0.96183E-03 Markov E=    -406.2262534     t=    72107.0
Qu      19128 E=     -406.2262601762 steps=  261 RMS= 0.89170E-03 Markov E=    -406.2262534     t=    72107.7
Qu      19129 E=     -400.7945333966 steps=  496 RMS= 0.94695E-03 Markov E=    -406.2262602     t=    72109.1
Qu      19130 E=     -393.4807169299 steps=  401 RMS= 0.99669E-03 Markov E=    -406.2262602     t=    72110.2
Qu      19131 E=     -400.7945199965 steps=  468 RMS= 0.98092E-03 Markov E=    -406.2262602     t=    72111.6
Qu      19132 E=     -400.7945846073 steps=  751 RMS= 0.96862E-03 Markov E=    -406.2262602     t=    72114.2
Qu      19133 E=     -400.7945683801 steps=  493 RMS= 0.99873E-03 Markov E=    -406.2262602     t=    72115.6
Qu      19134 E=     -397.2973513229 steps=  643 RMS= 0.95292E-03 Markov E=    -406.2262602     t=    72117.7
Qu      19135 E=     -402.0802216396 steps=  371 RMS= 0.74418E-03 Markov E=    -406.2262602     t=    72118.7
Qu      19136 E=     -406.2262525082 steps=  419 RMS= 0.77990E-03 Markov E=    -406.2262602     t=    72119.8
Qu      19137 E=     -396.7008579236 steps=  657 RMS= 0.70262E-03 Markov E=    -406.2262525     t=    72122.0
Qu      19138 E=     -397.6355105937 steps=  476 RMS= 0.85782E-03 Markov E=    -406.2262525     t=    72123.4
Qu      19139 E=     -406.2262423724 steps=  368 RMS= 0.96655E-03 Markov E=    -406.2262525     t=    72124.3
Qu      19140 E=     -402.5052954762 steps=  457 RMS= 0.96089E-03 Markov E=    -406.2262424     t=    72125.7
Qu      19141 E=     -392.2208368404 steps=  744 RMS= 0.86454E-03 Markov E=    -406.2262424     t=    72128.2
Qu      19142 E=     -406.2262480368 steps=  410 RMS= 0.97285E-03 Markov E=    -406.2262424     t=    72129.3
Qu      19143 E=     -400.0905737405 steps=  488 RMS= 0.95402E-03 Markov E=    -406.2262480     t=    72130.8
Qu      19144 E=     -400.7946033776 steps=  491 RMS= 0.95258E-03 Markov E=    -406.2262480     t=    72132.2
Qu      19145 E=     -400.7945807879 steps=  482 RMS= 0.99359E-03 Markov E=    -406.2262480     t=    72133.6
Qu      19146 E=     -400.7945634167 steps=  530 RMS= 0.97898E-03 Markov E=    -406.2262480     t=    72135.2
Qu      19147 E=     -396.7005438059 steps=  685 RMS= 0.89553E-03 Markov E=    -406.2262480     t=    72137.5
Qu      19148 E=     -400.7944930326 steps=  586 RMS= 0.81427E-03 Markov E=    -406.2262480     t=    72139.4
WARNING - Quench   19149  did not converge
Qu      19149 E=  1018906.5822537540 steps=10000 RMS= 0.89219E-01 Markov E=    -406.2262480     t=    72182.9
Qu      19150 E=     -392.3773612345 steps=  431 RMS= 0.99116E-03 Markov E=    -406.2262480     t=    72184.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      19151 E=     -396.7007931377 steps=  631 RMS= 0.75538E-03 Markov E=    -406.2262480     t=    72186.2
Qu      19152 E=     -400.9954152800 steps=  517 RMS= 0.77680E-03 Markov E=    -406.2262480     t=    72187.7
Qu      19153 E=     -396.8437227750 steps=  717 RMS= 0.95775E-03 Markov E=    -406.2262480     t=    72190.2
Qu      19154 E=     -397.2973547524 steps=  483 RMS= 0.73484E-03 Markov E=    -406.2262480     t=    72191.6
Qu      19155 E=     -400.7945861295 steps=  576 RMS= 0.93656E-03 Markov E=    -406.2262480     t=    72193.4
Qu      19156 E=     -398.0095419851 steps=  422 RMS= 0.91309E-03 Markov E=    -406.2262480     t=    72194.6
Qu      19157 E=     -406.2262180637 steps=  412 RMS= 0.97723E-03 Markov E=    -406.2262480     t=    72195.7
Qu      19158 E=     -406.2262523229 steps=  433 RMS= 0.90036E-03 Markov E=    -406.2262181     t=    72196.9
Qu      19159 E=     -396.2120244015 steps=  556 RMS= 0.88042E-03 Markov E=    -406.2262523     t=    72198.7
Qu      19160 E=     -400.7944617877 steps=  543 RMS= 0.87133E-03 Markov E=    -406.2262523     t=    72200.3
Qu      19161 E=     -397.6354721126 steps=  495 RMS= 0.89738E-03 Markov E=    -406.2262523     t=    72201.8
Qu      19162 E=     -396.7006416788 steps=  613 RMS= 0.95136E-03 Markov E=    -406.2262523     t=    72203.8
Qu      19163 E=     -400.7945753039 steps=  790 RMS= 0.76128E-03 Markov E=    -406.2262523     t=    72206.6
Qu      19164 E=     -393.7409667091 steps=  532 RMS= 0.90399E-03 Markov E=    -406.2262523     t=    72208.2
Qu      19165 E=     -397.7859672061 steps=  751 RMS= 0.88592E-03 Markov E=    -406.2262523     t=    72210.8
Qu      19166 E=     -397.6351748179 steps=  602 RMS= 0.90144E-03 Markov E=    -406.2262523     t=    72212.7
Qu      19167 E=     -400.7945830230 steps=  578 RMS= 0.91112E-03 Markov E=    -406.2262523     t=    72214.6
Qu      19168 E=     -406.2262414909 steps=  334 RMS= 0.91291E-03 Markov E=    -406.2262523     t=    72215.4
Qu      19169 E=     -406.2262678911 steps=  375 RMS= 0.80567E-03 Markov E=    -406.2262415     t=    72216.4
Qu      19170 E=     -398.0364009538 steps=  511 RMS= 0.84534E-03 Markov E=    -406.2262679     t=    72218.0
Qu      19171 E=     -406.2262510396 steps=  442 RMS= 0.98008E-03 Markov E=    -406.2262679     t=    72219.2
Qu      19172 E=     -396.7005848955 steps=  648 RMS= 0.97748E-03 Markov E=    -406.2262510     t=    72221.4
Qu      19173 E=     -400.7945138204 steps=  471 RMS= 0.93656E-03 Markov E=    -406.2262510     t=    72222.7
Qu      19174 E=     -406.2443116545 steps=  823 RMS= 0.90503E-03 Markov E=    -400.7945138     t=    72225.6
Qu      19175 E=     -383.9367236686 steps=  761 RMS= 0.76373E-03 Markov E=    -406.2443117     t=    72228.2
Qu      19176 E=     -392.5156062572 steps=  706 RMS= 0.99682E-03 Markov E=    -406.2443117     t=    72230.7
Qu      19177 E=     -398.0363881824 steps=  430 RMS= 0.95014E-03 Markov E=    -406.2443117     t=    72231.9
Qu      19178 E=     -396.7008959283 steps=  656 RMS= 0.82997E-03 Markov E=    -406.2443117     t=    72234.1
Qu      19179 E=     -401.7917124941 steps=  824 RMS= 0.83827E-03 Markov E=    -406.2443117     t=    72237.1
Qu      19180 E=     -396.7112424673 steps=  721 RMS= 0.94066E-03 Markov E=    -406.2443117     t=    72239.6
Qu      19181 E=     -406.2262517892 steps=  326 RMS= 0.94757E-03 Markov E=    -406.2443117     t=    72240.4
Qu      19182 E=     -400.7945437541 steps=  642 RMS= 0.60948E-03 Markov E=    -406.2262518     t=    72242.6
Qu      19183 E=     -406.2262422544 steps=  679 RMS= 0.91465E-03 Markov E=    -406.2262518     t=    72244.9
Qu      19184 E=     -406.2262620500 steps=  454 RMS= 0.87898E-03 Markov E=    -406.2262423     t=    72246.2
Qu      19185 E=     -406.2262399081 steps=  323 RMS= 0.93217E-03 Markov E=    -406.2262620     t=    72247.0
Qu      19186 E=     -400.7935687528 steps=  647 RMS= 0.79007E-03 Markov E=    -406.2262399     t=    72249.2
Qu      19187 E=     -398.0095567435 steps=  480 RMS= 0.86129E-03 Markov E=    -406.2262399     t=    72250.6
Qu      19188 E=     -396.7008765472 steps=  569 RMS= 0.95948E-03 Markov E=    -406.2262399     t=    72252.4
Qu      19189 E=     -396.7008266992 steps=  632 RMS= 0.92013E-03 Markov E=    -406.2262399     t=    72254.5
Qu      19190 E=     -400.7945596227 steps=  542 RMS= 0.94415E-03 Markov E=    -406.2262399     t=    72256.2
Qu      19191 E=     -406.2262231175 steps=  330 RMS= 0.86373E-03 Markov E=    -406.2262399     t=    72257.1
Qu      19192 E=     -406.2262655633 steps=  407 RMS= 0.90821E-03 Markov E=    -406.2262231     t=    72258.2
Qu      19193 E=     -396.7007866180 steps=  611 RMS= 0.79965E-03 Markov E=    -406.2262656     t=    72260.2
Qu      19194 E=     -391.4728548430 steps=  713 RMS= 0.92902E-03 Markov E=    -406.2262656     t=    72262.6
Qu      19195 E=     -396.8436833976 steps=  775 RMS= 0.96327E-03 Markov E=    -406.2262656     t=    72265.3
Qu      19196 E=     -400.7946079645 steps=  514 RMS= 0.80247E-03 Markov E=    -406.2262656     t=    72266.9
Qu      19197 E=     -403.8308064908 steps=  387 RMS= 0.99199E-03 Markov E=    -406.2262656     t=    72268.0
Qu      19198 E=     -406.2262434335 steps=  547 RMS= 0.88420E-03 Markov E=    -406.2262656     t=    72269.7
Qu      19199 E=     -400.6750641784 steps=  725 RMS= 0.98857E-03 Markov E=    -406.2262434     t=    72272.3
Qu      19200 E=     -400.7945358162 steps=  457 RMS= 0.70927E-03 Markov E=    -406.2262434     t=    72273.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      19201 E=     -401.9977951867 steps=  437 RMS= 0.88551E-03 Markov E=    -406.2262434     t=    72274.9
Qu      19202 E=     -406.2262400846 steps=  374 RMS= 0.94879E-03 Markov E=    -406.2262434     t=    72275.9
Qu      19203 E=     -406.2262581390 steps=  395 RMS= 0.78757E-03 Markov E=    -406.2262401     t=    72276.9
Qu      19204 E=     -397.4124237741 steps=  520 RMS= 0.90484E-03 Markov E=    -406.2262581     t=    72278.6
Qu      19205 E=     -397.6353974628 steps=  358 RMS= 0.93456E-03 Markov E=    -406.2262581     t=    72279.5
Qu      19206 E=     -406.2262532973 steps=  388 RMS= 0.99088E-03 Markov E=    -406.2262581     t=    72280.5
Qu      19207 E=     -398.6982522944 steps=  630 RMS= 0.94211E-03 Markov E=    -406.2262533     t=    72282.6
Qu      19208 E=     -406.2262634449 steps=  348 RMS= 0.75146E-03 Markov E=    -406.2262533     t=    72283.5
Qu      19209 E=     -406.2262552367 steps=  414 RMS= 0.96414E-03 Markov E=    -406.2262634     t=    72284.7
Qu      19210 E=     -396.7010193594 steps=  887 RMS= 0.94163E-03 Markov E=    -406.2262552     t=    72287.8
Qu      19211 E=     -400.7945249253 steps=  521 RMS= 0.85057E-03 Markov E=    -406.2262552     t=    72289.4
Qu      19212 E=     -396.6470113005 steps=  749 RMS= 0.86413E-03 Markov E=    -406.2262552     t=    72292.0
Qu      19213 E=     -406.2262523261 steps=  386 RMS= 0.97039E-03 Markov E=    -406.2262552     t=    72293.0
Qu      19214 E=     -406.2262631297 steps=  335 RMS= 0.85454E-03 Markov E=    -406.2262523     t=    72293.9
Qu      19215 E=     -406.2262451124 steps=  333 RMS= 0.99917E-03 Markov E=    -406.2262631     t=    72294.7
Qu      19216 E=     -406.2273469190 steps=  485 RMS= 0.76218E-03 Markov E=    -406.2262451     t=    72296.2
Qu      19217 E=     -404.8791850809 steps=  456 RMS= 0.97704E-03 Markov E=    -406.2273469     t=    72297.5
Qu      19218 E=     -400.7946073996 steps=  743 RMS= 0.79557E-03 Markov E=    -406.2273469     t=    72300.1
Qu      19219 E=     -394.7156345442 steps=  448 RMS= 0.71724E-03 Markov E=    -406.2273469     t=    72301.4
Qu      19220 E=     -394.2288128578 steps=  768 RMS= 0.69597E-03 Markov E=    -406.2273469     t=    72304.1
Qu      19221 E=     -402.1737364065 steps=  362 RMS= 0.87117E-03 Markov E=    -406.2273469     t=    72305.0
Qu      19222 E=     -406.2262606577 steps=  350 RMS= 0.84214E-03 Markov E=    -406.2273469     t=    72306.0
Qu      19223 E=     -406.2262430605 steps=  327 RMS= 0.78960E-03 Markov E=    -406.2262607     t=    72306.8
Qu      19224 E=     -396.6176262371 steps=  406 RMS= 0.94230E-03 Markov E=    -406.2262431     t=    72307.9
Qu      19225 E=     -406.2262497915 steps=  334 RMS= 0.89543E-03 Markov E=    -406.2262431     t=    72308.8
Qu      19226 E=     -398.7778108309 steps=  720 RMS= 0.99189E-03 Markov E=    -406.2262498     t=    72311.2
Qu      19227 E=     -396.7008447463 steps=  621 RMS= 0.98354E-03 Markov E=    -406.2262498     t=    72313.2
Qu      19228 E=     -396.7008213713 steps=  622 RMS= 0.99399E-03 Markov E=    -406.2262498     t=    72315.3
Qu      19229 E=     -396.7009063191 steps=  606 RMS= 0.96522E-03 Markov E=    -406.2262498     t=    72317.2
Qu      19230 E=     -394.3021576353 steps=  877 RMS= 0.68445E-03 Markov E=    -406.2262498     t=    72320.4
Qu      19231 E=     -406.2262346588 steps=  351 RMS= 0.86072E-03 Markov E=    -406.2262498     t=    72321.3
Qu      19232 E=     -400.7945385202 steps=  417 RMS= 0.96026E-03 Markov E=    -406.2262347     t=    72322.5
Qu      19233 E=     -400.7945474134 steps=  618 RMS= 0.81984E-03 Markov E=    -406.2262347     t=    72324.5
Qu      19234 E=     -400.7089269995 steps=  384 RMS= 0.97801E-03 Markov E=    -406.2262347     t=    72325.5
Qu      19235 E=     -400.7945887446 steps=  625 RMS= 0.85694E-03 Markov E=    -406.2262347     t=    72327.5
Qu      19236 E=     -406.2262675656 steps=  527 RMS= 0.92052E-03 Markov E=    -406.2262347     t=    72329.2
Qu      19237 E=     -395.4562417448 steps=  352 RMS= 0.98291E-03 Markov E=    -406.2262676     t=    72330.1
Qu      19238 E=     -396.7008122788 steps=  617 RMS= 0.98863E-03 Markov E=    -406.2262676     t=    72332.0
Qu      19239 E=     -406.2262601494 steps=  348 RMS= 0.90017E-03 Markov E=    -406.2262676     t=    72332.9
Qu      19240 E=     -400.7946227884 steps=  887 RMS= 0.75414E-03 Markov E=    -406.2262601     t=    72336.1
Qu      19241 E=     -406.2262801198 steps=  570 RMS= 0.93076E-03 Markov E=    -406.2262601     t=    72337.9
Qu      19242 E=     -396.7008843252 steps=  764 RMS= 0.83596E-03 Markov E=    -406.2262801     t=    72340.5
Qu      19243 E=     -396.2120491414 steps=  833 RMS= 0.97194E-03 Markov E=    -406.2262801     t=    72343.5
Qu      19244 E=     -396.7008720147 steps=  629 RMS= 0.79429E-03 Markov E=    -406.2262801     t=    72345.5
Qu      19245 E=     -406.2262380474 steps=  340 RMS= 0.98905E-03 Markov E=    -406.2262801     t=    72346.4
Qu      19246 E=     -406.2262228087 steps=  354 RMS= 0.99246E-03 Markov E=    -406.2262380     t=    72347.3
Qu      19247 E=     -392.5981301325 steps=  431 RMS= 0.90412E-03 Markov E=    -406.2262228     t=    72348.6
Qu      19248 E=     -396.7008388097 steps=  675 RMS= 0.94413E-03 Markov E=    -406.2262228     t=    72350.8
Qu      19249 E=     -396.7007123361 steps=  649 RMS= 0.94170E-03 Markov E=    -406.2262228     t=    72353.0
Qu      19250 E=     -396.8437811960 steps=  746 RMS= 0.57172E-03 Markov E=    -406.2262228     t=    72355.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      19251 E=     -406.2262643302 steps=  349 RMS= 0.70199E-03 Markov E=    -406.2262228     t=    72356.4
Qu      19252 E=     -406.2262767798 steps=  378 RMS= 0.71233E-03 Markov E=    -406.2262643     t=    72357.4
Qu      19253 E=     -396.8437773903 steps=  689 RMS= 0.82176E-03 Markov E=    -406.2262768     t=    72359.8
Qu      19254 E=     -392.2987748679 steps=  640 RMS= 0.76654E-03 Markov E=    -406.2262768     t=    72361.9
Qu      19255 E=     -406.2262606953 steps=  426 RMS= 0.96106E-03 Markov E=    -406.2262768     t=    72363.0
Qu      19256 E=     -406.2262576702 steps=  383 RMS= 0.72212E-03 Markov E=    -406.2262607     t=    72364.1
Qu      19257 E=     -406.5356043026 steps=  706 RMS= 0.94099E-03 Markov E=    -406.2262577     t=    72366.5
Qu      19258 E=     -406.5475859038 steps=  402 RMS= 0.83955E-03 Markov E=    -406.5356043     t=    72367.6
Qu      19259 E=     -397.6117689285 steps=  682 RMS= 0.76473E-03 Markov E=    -406.5475859     t=    72369.9
Qu      19260 E=     -400.6952641838 steps=  812 RMS= 0.85044E-03 Markov E=    -406.5475859     t=    72372.8
Qu      19261 E=     -398.8218030218 steps=  551 RMS= 0.99500E-03 Markov E=    -406.5475859     t=    72374.5
Qu      19262 E=     -400.7399559260 steps=  431 RMS= 0.97229E-03 Markov E=    -406.5475859     t=    72375.7
Qu      19263 E=     -398.8218167437 steps=  510 RMS= 0.84609E-03 Markov E=    -406.5475859     t=    72377.2
Qu      19264 E=     -400.8861389776 steps=  398 RMS= 0.76316E-03 Markov E=    -406.5475859     t=    72378.3
Qu      19265 E=     -392.0461613662 steps=  616 RMS= 0.93751E-03 Markov E=    -406.5475859     t=    72380.3
Qu      19266 E=     -406.5475743995 steps=  321 RMS= 0.98010E-03 Markov E=    -406.5475859     t=    72381.2
Qu      19267 E=     -398.8218601626 steps=  552 RMS= 0.96723E-03 Markov E=    -406.5475744     t=    72382.9
Qu      19268 E=     -400.3047815856 steps=  345 RMS= 0.93079E-03 Markov E=    -406.5475744     t=    72383.8
Qu      19269 E=     -400.7945993342 steps= 1140 RMS= 0.77763E-03 Markov E=    -406.5475744     t=    72388.0
Qu      19270 E=     -384.6430067440 steps=  547 RMS= 0.91939E-03 Markov E=    -406.5475744     t=    72389.7
Qu      19271 E=     -400.7399640903 steps=  497 RMS= 0.76997E-03 Markov E=    -406.5475744     t=    72391.2
Qu      19272 E=     -402.7110068600 steps=  769 RMS= 0.92973E-03 Markov E=    -406.5475744     t=    72394.0
Qu      19273 E=     -406.5474872316 steps=  335 RMS= 0.84733E-03 Markov E=    -406.5475744     t=    72394.8
Qu      19274 E=     -398.7143525346 steps=  501 RMS= 0.93118E-03 Markov E=    -406.5474872     t=    72396.3
Qu      19275 E=     -402.7110138981 steps=  496 RMS= 0.84869E-03 Markov E=    -406.5474872     t=    72397.8
Qu      19276 E=     -396.0516492758 steps=  489 RMS= 0.98996E-03 Markov E=    -406.5474872     t=    72399.2
Qu      19277 E=     -397.7619084214 steps=  512 RMS= 0.78000E-03 Markov E=    -406.5474872     t=    72400.8
Qu      19278 E=     -406.5475606203 steps=  368 RMS= 0.93798E-03 Markov E=    -406.5474872     t=    72401.8
Qu      19279 E=     -397.7618859019 steps=  580 RMS= 0.96660E-03 Markov E=    -406.5475606     t=    72403.6
Qu      19280 E=     -406.5475834121 steps=  458 RMS= 0.73569E-03 Markov E=    -406.5475606     t=    72404.9
Qu      19281 E=     -398.3738200581 steps=  770 RMS= 0.90137E-03 Markov E=    -406.5475834     t=    72407.6
Qu      19282 E=     -398.1343420961 steps=  684 RMS= 0.80995E-03 Markov E=    -406.5475834     t=    72409.9
Qu      19283 E=     -400.9954113234 steps=  493 RMS= 0.96413E-03 Markov E=    -406.5475834     t=    72411.4
Qu      19284 E=     -406.5475789953 steps=  502 RMS= 0.97219E-03 Markov E=    -406.5475834     t=    72412.9
Qu      19285 E=     -396.8437598567 steps=  847 RMS= 0.76293E-03 Markov E=    -406.5475790     t=    72415.9
Qu      19286 E=     -405.3441386563 steps=  634 RMS= 0.96378E-03 Markov E=    -406.5475790     t=    72418.0
Qu      19287 E=     -405.3441360072 steps=  379 RMS= 0.86747E-03 Markov E=    -405.3441387     t=    72419.0
Qu      19288 E=     -383.9966829198 steps=  884 RMS= 0.83819E-03 Markov E=    -405.3441360     t=    72422.1
Qu      19289 E=     -397.6366209580 steps=  598 RMS= 0.83701E-03 Markov E=    -405.3441360     t=    72424.0
Qu      19290 E=     -399.8272377471 steps=  488 RMS= 0.82564E-03 Markov E=    -405.3441360     t=    72425.5
Qu      19291 E=     -394.8789712876 steps=  827 RMS= 0.58638E-03 Markov E=    -405.3441360     t=    72428.4
Qu      19292 E=     -399.8272354479 steps=  381 RMS= 0.81069E-03 Markov E=    -405.3441360     t=    72429.4
Qu      19293 E=     -401.5101191919 steps=  469 RMS= 0.83664E-03 Markov E=    -405.3441360     t=    72430.8
Qu      19294 E=     -405.3441016770 steps=  461 RMS= 0.90998E-03 Markov E=    -405.3441360     t=    72432.2
Qu      19295 E=     -401.8288761135 steps=  423 RMS= 0.94947E-03 Markov E=    -405.3441017     t=    72433.4
Qu      19296 E=     -399.8272277475 steps=  440 RMS= 0.94877E-03 Markov E=    -405.3441017     t=    72434.6
Qu      19297 E=     -393.5422501179 steps=  459 RMS= 0.89308E-03 Markov E=    -405.3441017     t=    72435.9
Qu      19298 E=     -401.8983059110 steps=  456 RMS= 0.80660E-03 Markov E=    -405.3441017     t=    72437.2
Qu      19299 E=     -394.7761311902 steps=  502 RMS= 0.95262E-03 Markov E=    -405.3441017     t=    72438.8
Qu      19300 E=     -395.3801556792 steps=  433 RMS= 0.95016E-03 Markov E=    -405.3441017     t=    72440.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      19301 E=     -399.8874561845 steps=  392 RMS= 0.98098E-03 Markov E=    -405.3441017     t=    72441.1
Qu      19302 E=     -398.7143036076 steps=  607 RMS= 0.96203E-03 Markov E=    -405.3441017     t=    72443.1
Qu      19303 E=     -400.0888310517 steps=  507 RMS= 0.87380E-03 Markov E=    -405.3441017     t=    72444.6
Qu      19304 E=     -401.5468765022 steps=  422 RMS= 0.91859E-03 Markov E=    -405.3441017     t=    72445.8
Qu      19305 E=     -401.5101252229 steps=  728 RMS= 0.90446E-03 Markov E=    -405.3441017     t=    72448.3
Qu      19306 E=     -397.6365251692 steps=  527 RMS= 0.96995E-03 Markov E=    -405.3441017     t=    72449.9
Qu      19307 E=     -397.6368623212 steps=  809 RMS= 0.72267E-03 Markov E=    -405.3441017     t=    72452.7
Qu      19308 E=     -401.5101161118 steps=  486 RMS= 0.80803E-03 Markov E=    -405.3441017     t=    72454.1
Qu      19309 E=     -397.6366461032 steps=  688 RMS= 0.91299E-03 Markov E=    -401.5101161     t=    72456.5
Qu      19310 E=     -401.5469062327 steps=  575 RMS= 0.86581E-03 Markov E=    -401.5101161     t=    72458.3
Qu      19311 E=     -405.3441429495 steps=  673 RMS= 0.71017E-03 Markov E=    -401.5469062     t=    72460.6
Qu      19312 E=     -403.1285979583 steps=  402 RMS= 0.91248E-03 Markov E=    -405.3441429     t=    72461.7
Qu      19313 E=     -398.6114927698 steps=  607 RMS= 0.69048E-03 Markov E=    -403.1285980     t=    72463.7
Qu      19314 E=     -396.5154809432 steps=  440 RMS= 0.69719E-03 Markov E=    -403.1285980     t=    72464.9
Qu      19315 E=     -403.1285269439 steps=  375 RMS= 0.92855E-03 Markov E=    -403.1285980     t=    72466.0
Qu      19316 E=     -396.2078908297 steps=  697 RMS= 0.77249E-03 Markov E=    -403.1285269     t=    72468.3
Qu      19317 E=     -393.6432940469 steps=  496 RMS= 0.94283E-03 Markov E=    -403.1285269     t=    72469.8
Qu      19318 E=     -399.4846858787 steps=  741 RMS= 0.91669E-03 Markov E=    -403.1285269     t=    72472.4
Qu      19319 E=     -395.6455571851 steps=  551 RMS= 0.92657E-03 Markov E=    -403.1285269     t=    72474.1
Qu      19320 E=     -402.8605396359 steps=  379 RMS= 0.89012E-03 Markov E=    -403.1285269     t=    72475.1
Qu      19321 E=     -403.1285766895 steps=  366 RMS= 0.86736E-03 Markov E=    -402.8605396     t=    72476.1
Qu      19322 E=     -398.6114921773 steps=  419 RMS= 0.69756E-03 Markov E=    -403.1285767     t=    72477.3
Qu      19323 E=     -403.1285744541 steps=  397 RMS= 0.91025E-03 Markov E=    -403.1285767     t=    72478.4
Qu      19324 E=     -396.2078496206 steps=  614 RMS= 0.99023E-03 Markov E=    -403.1285745     t=    72480.4
Qu      19325 E=     -403.1285864960 steps=  364 RMS= 0.88124E-03 Markov E=    -403.1285745     t=    72481.3
Qu      19326 E=     -395.6455071025 steps=  511 RMS= 0.84426E-03 Markov E=    -403.1285865     t=    72482.9
Qu      19327 E=     -391.5823916038 steps=  569 RMS= 0.86573E-03 Markov E=    -403.1285865     t=    72484.7
Qu      19328 E=     -395.5190647624 steps=  566 RMS= 0.98977E-03 Markov E=    -403.1285865     t=    72486.4
Qu      19329 E=     -403.1285824939 steps=  386 RMS= 0.64700E-03 Markov E=    -403.1285865     t=    72487.5
Qu      19330 E=     -398.6114890668 steps=  452 RMS= 0.97045E-03 Markov E=    -403.1285825     t=    72488.8
Qu      19331 E=     -400.2819963698 steps=  461 RMS= 0.85709E-03 Markov E=    -403.1285825     t=    72490.1
Qu      19332 E=     -403.1285884486 steps=  398 RMS= 0.92008E-03 Markov E=    -403.1285825     t=    72491.2
Qu      19333 E=     -397.8703741805 steps=  618 RMS= 0.95659E-03 Markov E=    -403.1285884     t=    72493.2
Qu      19334 E=     -403.1285896306 steps=  310 RMS= 0.80133E-03 Markov E=    -403.1285884     t=    72494.0
Qu      19335 E=     -400.5227820780 steps=  478 RMS= 0.97635E-03 Markov E=    -403.1285896     t=    72495.4
Qu      19336 E=     -396.2078315576 steps=  602 RMS= 0.83951E-03 Markov E=    -403.1285896     t=    72497.3
Qu      19337 E=     -403.1285810616 steps=  339 RMS= 0.95578E-03 Markov E=    -403.1285896     t=    72498.2
Qu      19338 E=     -396.5155599195 steps=  455 RMS= 0.94752E-03 Markov E=    -403.1285811     t=    72499.5
WARNING - Quench   19339  did not converge
Qu      19339 E=  1044799.3474744910 steps=10000 RMS=  1.1398     Markov E=    -403.1285811     t=    72543.2
Qu      19340 E=     -397.8704151129 steps=  635 RMS= 0.79282E-03 Markov E=    -403.1285811     t=    72545.3
Qu      19341 E=     -392.1167122181 steps=  672 RMS= 0.79154E-03 Markov E=    -403.1285811     t=    72547.6
Qu      19342 E=     -395.6323391294 steps=  447 RMS= 0.87298E-03 Markov E=    -403.1285811     t=    72548.9
Qu      19343 E=     -395.5193555452 steps=  579 RMS= 0.93768E-03 Markov E=    -403.1285811     t=    72550.7
Qu      19344 E=     -395.6016596450 steps=  505 RMS= 0.94296E-03 Markov E=    -403.1285811     t=    72552.3
Qu      19345 E=     -395.8549569272 steps=  737 RMS= 0.99307E-03 Markov E=    -403.1285811     t=    72554.8
Qu      19346 E=     -398.4925384931 steps=  797 RMS= 0.83792E-03 Markov E=    -403.1285811     t=    72557.7
Qu      19347 E=     -403.1285739416 steps=  373 RMS= 0.75063E-03 Markov E=    -403.1285811     t=    72558.7
Qu      19348 E=     -398.6114402996 steps=  369 RMS= 0.93759E-03 Markov E=    -403.1285739     t=    72559.7
Qu      19349 E=     -403.1285514032 steps=  337 RMS= 0.95915E-03 Markov E=    -403.1285739     t=    72560.6
Qu      19350 E=     -395.4984167104 steps=  630 RMS= 0.99125E-03 Markov E=    -403.1285514     t=    72562.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      19351 E=     -396.2078591707 steps=  612 RMS= 0.59995E-03 Markov E=    -403.1285514     t=    72564.6
Qu      19352 E=     -398.3977869355 steps=  702 RMS= 0.85407E-03 Markov E=    -403.1285514     t=    72567.0
Qu      19353 E=     -396.2077966676 steps=  649 RMS= 0.83646E-03 Markov E=    -403.1285514     t=    72569.1
Qu      19354 E=     -398.3978012934 steps=  765 RMS= 0.71414E-03 Markov E=    -403.1285514     t=    72571.7
Qu      19355 E=     -403.1285656160 steps=  308 RMS= 0.90137E-03 Markov E=    -403.1285514     t=    72572.5
Qu      19356 E=     -395.6455060792 steps=  515 RMS= 0.86355E-03 Markov E=    -403.1285656     t=    72574.0
Qu      19357 E=     -403.1285466383 steps=  357 RMS= 0.87719E-03 Markov E=    -403.1285656     t=    72575.0
Qu      19358 E=     -394.3159606592 steps=  695 RMS= 0.98807E-03 Markov E=    -403.1285466     t=    72577.3
Qu      19359 E=     -403.1285088166 steps=  355 RMS= 0.95713E-03 Markov E=    -403.1285466     t=    72578.2
Qu      19360 E=     -396.2078269732 steps=  577 RMS= 0.88336E-03 Markov E=    -403.1285088     t=    72580.0
Qu      19361 E=     -396.2078208812 steps=  656 RMS= 0.84123E-03 Markov E=    -403.1285088     t=    72582.2
Qu      19362 E=     -396.2475016244 steps=  426 RMS= 0.94764E-03 Markov E=    -403.1285088     t=    72583.4
Qu      19363 E=     -396.2078467861 steps=  674 RMS= 0.73740E-03 Markov E=    -403.1285088     t=    72585.6
Qu      19364 E=     -402.8605299805 steps=  324 RMS= 0.96069E-03 Markov E=    -403.1285088     t=    72586.5
Qu      19365 E=     -395.3203773429 steps=  431 RMS= 0.97067E-03 Markov E=    -402.8605300     t=    72587.7
Qu      19366 E=     -399.4847548685 steps= 1088 RMS= 0.87361E-03 Markov E=    -402.8605300     t=    72591.8
Qu      19367 E=     -398.0285085513 steps=  402 RMS= 0.83341E-03 Markov E=    -402.8605300     t=    72593.0
Qu      19368 E=     -392.7380332960 steps=  700 RMS= 0.65002E-03 Markov E=    -402.8605300     t=    72595.4
Qu      19369 E=     -395.3203984224 steps=  494 RMS= 0.91852E-03 Markov E=    -402.8605300     t=    72596.9
Qu      19370 E=     -379.2100566579 steps=  760 RMS= 0.91132E-03 Markov E=    -402.8605300     t=    72599.4
Qu      19371 E=     -390.1853035256 steps=  901 RMS= 0.98356E-03 Markov E=    -402.8605300     t=    72602.7
Qu      19372 E=     -402.8605743308 steps=  284 RMS= 0.95906E-03 Markov E=    -402.8605300     t=    72603.4
Qu      19373 E=     -402.8605486299 steps=  318 RMS= 0.80508E-03 Markov E=    -402.8605743     t=    72604.2
Qu      19374 E=     -395.5193957088 steps=  734 RMS= 0.58827E-03 Markov E=    -402.8605486     t=    72606.7
Qu      19375 E=     -402.8605250259 steps=  373 RMS= 0.81970E-03 Markov E=    -402.8605486     t=    72607.7
Qu      19376 E=     -402.8605419376 steps=  370 RMS= 0.98588E-03 Markov E=    -402.8605250     t=    72608.7
Qu      19377 E=     -402.8605797092 steps=  396 RMS= 0.90743E-03 Markov E=    -402.8605419     t=    72609.8
Qu      19378 E=     -395.5192178690 steps=  900 RMS= 0.91348E-03 Markov E=    -402.8605797     t=    72613.0
Qu      19379 E=     -402.8605692397 steps=  389 RMS= 0.93803E-03 Markov E=    -402.8605797     t=    72614.1
Qu      19380 E=     -402.8605556596 steps=  299 RMS= 0.98286E-03 Markov E=    -402.8605692     t=    72614.8
Qu      19381 E=     -402.8605494351 steps=  463 RMS= 0.97706E-03 Markov E=    -402.8605557     t=    72616.1
Qu      19382 E=     -395.1670962772 steps=  447 RMS= 0.78881E-03 Markov E=    -402.8605494     t=    72617.4
Qu      19383 E=     -397.0040101433 steps=  395 RMS= 0.99247E-03 Markov E=    -402.8605494     t=    72618.5
Qu      19384 E=     -390.0182539096 steps=  970 RMS= 0.42599E-03 Markov E=    -402.8605494     t=    72622.0
Qu      19385 E=     -395.6455477635 steps=  515 RMS= 0.82939E-03 Markov E=    -402.8605494     t=    72623.5
Qu      19386 E=     -402.8605396196 steps=  363 RMS= 0.91728E-03 Markov E=    -402.8605494     t=    72624.5
Qu      19387 E=     -402.8605896189 steps=  583 RMS= 0.79902E-03 Markov E=    -402.8605396     t=    72626.4
Qu      19388 E=     -398.1785945842 steps=  614 RMS= 0.96231E-03 Markov E=    -402.8605896     t=    72628.4
Qu      19389 E=     -402.8605888838 steps=  475 RMS= 0.94543E-03 Markov E=    -402.8605896     t=    72629.9
Qu      19390 E=     -403.1285878523 steps=  369 RMS= 0.91272E-03 Markov E=    -402.8605889     t=    72630.9
Qu      19391 E=     -395.6322826072 steps=  368 RMS= 0.96642E-03 Markov E=    -403.1285879     t=    72631.9
Qu      19392 E=     -403.1285293327 steps=  353 RMS= 0.93953E-03 Markov E=    -403.1285879     t=    72632.8
Qu      19393 E=     -403.1285908045 steps=  378 RMS= 0.76052E-03 Markov E=    -403.1285293     t=    72633.8
Qu      19394 E=     -403.1130488635 steps=  484 RMS= 0.96327E-03 Markov E=    -403.1285908     t=    72635.3
Qu      19395 E=     -386.6696672344 steps=  843 RMS= 0.96607E-03 Markov E=    -403.1130489     t=    72638.3
Qu      19396 E=     -397.5603459397 steps=  611 RMS= 0.84024E-03 Markov E=    -403.1130489     t=    72640.2
Qu      19397 E=     -403.1130008641 steps=  365 RMS= 0.96943E-03 Markov E=    -403.1130489     t=    72641.2
Qu      19398 E=     -398.2749356693 steps=  448 RMS= 0.84904E-03 Markov E=    -403.1130009     t=    72642.5
Qu      19399 E=     -388.0286418995 steps=  466 RMS= 0.95048E-03 Markov E=    -403.1130009     t=    72643.8
Qu      19400 E=     -400.9188047895 steps=  410 RMS= 0.79965E-03 Markov E=    -403.1130009     t=    72644.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      19401 E=     -395.6219941013 steps=  434 RMS= 0.97986E-03 Markov E=    -403.1130009     t=    72646.2
Qu      19402 E=     -403.1130245414 steps=  362 RMS= 0.80404E-03 Markov E=    -403.1130009     t=    72647.2
Qu      19403 E=     -401.1763745344 steps=  468 RMS= 0.90724E-03 Markov E=    -403.1130245     t=    72648.6
Qu      19404 E=     -403.1130508419 steps=  362 RMS= 0.75236E-03 Markov E=    -403.1130245     t=    72649.6
Qu      19405 E=     -403.1130454496 steps=  393 RMS= 0.89484E-03 Markov E=    -403.1130508     t=    72650.6
Qu      19406 E=     -385.3501713731 steps=  671 RMS= 0.88234E-03 Markov E=    -403.1130454     t=    72652.9
Qu      19407 E=     -403.1130030292 steps=  331 RMS= 0.76109E-03 Markov E=    -403.1130454     t=    72653.8
Qu      19408 E=     -395.0875606332 steps=  415 RMS= 0.95108E-03 Markov E=    -403.1130030     t=    72654.9
Qu      19409 E=     -401.1763620316 steps=  422 RMS= 0.99257E-03 Markov E=    -403.1130030     t=    72656.1
Qu      19410 E=     -395.7351932763 steps=  605 RMS= 0.98009E-03 Markov E=    -403.1130030     t=    72658.0
Qu      19411 E=     -403.1130632222 steps=  455 RMS= 0.86001E-03 Markov E=    -403.1130030     t=    72659.4
Qu      19412 E=     -396.9570067945 steps=  326 RMS= 0.99613E-03 Markov E=    -403.1130632     t=    72660.2
Qu      19413 E=     -395.0876009352 steps=  688 RMS= 0.80062E-03 Markov E=    -403.1130632     t=    72662.5
Qu      19414 E=     -403.1129256074 steps=  360 RMS= 0.96194E-03 Markov E=    -403.1130632     t=    72663.4
Qu      19415 E=     -403.1130280724 steps=  370 RMS= 0.86248E-03 Markov E=    -403.1129256     t=    72664.4
Qu      19416 E=     -395.4991203805 steps=  537 RMS= 0.98199E-03 Markov E=    -403.1130281     t=    72666.1
Qu      19417 E=     -395.7352630927 steps=  566 RMS= 0.99639E-03 Markov E=    -403.1130281     t=    72667.9
Qu      19418 E=     -398.7205172075 steps=  419 RMS= 0.99026E-03 Markov E=    -403.1130281     t=    72669.0
Qu      19419 E=     -386.1822337830 steps=  744 RMS= 0.76680E-03 Markov E=    -403.1130281     t=    72671.7
Qu      19420 E=     -398.7205292641 steps=  435 RMS= 0.90588E-03 Markov E=    -403.1130281     t=    72672.9
Qu      19421 E=     -379.4567837494 steps= 1183 RMS= 0.96410E-03 Markov E=    -403.1130281     t=    72677.4
Qu      19422 E=     -403.1130485287 steps=  358 RMS= 0.97345E-03 Markov E=    -403.1130281     t=    72678.5
Qu      19423 E=     -396.9700712621 steps=  431 RMS= 0.76239E-03 Markov E=    -403.1130485     t=    72679.7
Qu      19424 E=     -403.1130044085 steps=  325 RMS= 0.94422E-03 Markov E=    -403.1130485     t=    72680.5
Qu      19425 E=     -402.8646583495 steps=  690 RMS= 0.73893E-03 Markov E=    -403.1130044     t=    72683.0
Qu      19426 E=     -395.0315832541 steps=  641 RMS= 0.98027E-03 Markov E=    -402.8646583     t=    72685.1
Qu      19427 E=     -395.0315825472 steps=  655 RMS= 0.95315E-03 Markov E=    -402.8646583     t=    72687.2
Qu      19428 E=     -395.0315923798 steps=  613 RMS= 0.61581E-03 Markov E=    -402.8646583     t=    72689.2
Qu      19429 E=     -402.8646353109 steps=  427 RMS= 0.91346E-03 Markov E=    -402.8646583     t=    72690.4
Qu      19430 E=     -395.0314085088 steps=  642 RMS= 0.97378E-03 Markov E=    -402.8646353     t=    72692.5
Qu      19431 E=     -394.8220954738 steps=  464 RMS= 0.97745E-03 Markov E=    -402.8646353     t=    72693.9
Qu      19432 E=     -402.8645976023 steps=  380 RMS= 0.86843E-03 Markov E=    -402.8646353     t=    72694.9
Qu      19433 E=     -397.2965651687 steps=  497 RMS= 0.80761E-03 Markov E=    -402.8645976     t=    72696.4
Qu      19434 E=     -395.0316358749 steps=  603 RMS= 0.97110E-03 Markov E=    -402.8645976     t=    72698.4
Qu      19435 E=     -387.3941499420 steps=  966 RMS= 0.88953E-03 Markov E=    -402.8645976     t=    72701.9
Qu      19436 E=     -402.8646120665 steps=  314 RMS= 0.96805E-03 Markov E=    -402.8645976     t=    72702.7
Qu      19437 E=     -395.0316251327 steps=  603 RMS= 0.76967E-03 Markov E=    -402.8646121     t=    72704.6
Qu      19438 E=     -395.7352355813 steps=  616 RMS= 0.89495E-03 Markov E=    -402.8646121     t=    72706.6
Qu      19439 E=     -394.8598382145 steps=  449 RMS= 0.85808E-03 Markov E=    -402.8646121     t=    72707.9
Qu      19440 E=     -394.4169262530 steps=  588 RMS= 0.94890E-03 Markov E=    -402.8646121     t=    72709.8
Qu      19441 E=     -395.9467956173 steps=  388 RMS= 0.87621E-03 Markov E=    -402.8646121     t=    72710.8
Qu      19442 E=     -402.8646226847 steps=  342 RMS= 0.99016E-03 Markov E=    -402.8646121     t=    72711.7
Qu      19443 E=     -402.8646503057 steps=  449 RMS= 0.99249E-03 Markov E=    -402.8646227     t=    72713.0
Qu      19444 E=     -395.1725487922 steps=  535 RMS= 0.76840E-03 Markov E=    -402.8646503     t=    72714.7
Qu      19445 E=     -393.7556502653 steps=  753 RMS= 0.97393E-03 Markov E=    -402.8646503     t=    72717.2
Qu      19446 E=     -394.3169609170 steps=  459 RMS= 0.97583E-03 Markov E=    -402.8646503     t=    72718.6
Qu      19447 E=     -398.3191193133 steps=  494 RMS= 0.84925E-03 Markov E=    -394.3169609     t=    72720.0
Qu      19448 E=     -403.1130362092 steps=  391 RMS= 0.76840E-03 Markov E=    -398.3191193     t=    72721.1
Qu      19449 E=     -403.1129981688 steps=  424 RMS= 0.86337E-03 Markov E=    -403.1130362     t=    72722.3
Qu      19450 E=     -397.0889231794 steps=  383 RMS= 0.86162E-03 Markov E=    -403.1129982     t=    72723.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      19451 E=     -395.0314642732 steps=  443 RMS= 0.65527E-03 Markov E=    -403.1129982     t=    72724.5
Qu      19452 E=     -390.9543364929 steps=  471 RMS= 0.99037E-03 Markov E=    -403.1129982     t=    72725.8
Qu      19453 E=     -403.1130479051 steps=  443 RMS= 0.72245E-03 Markov E=    -403.1129982     t=    72727.1
Qu      19454 E=     -403.1130152492 steps=  365 RMS= 0.85642E-03 Markov E=    -403.1130479     t=    72728.1
Qu      19455 E=     -398.7205400170 steps=  407 RMS= 0.73125E-03 Markov E=    -403.1130152     t=    72729.2
Qu      19456 E=     -388.6290125526 steps=  603 RMS= 0.91059E-03 Markov E=    -398.7205400     t=    72731.2
Qu      19457 E=     -395.7352433880 steps=  573 RMS= 0.95985E-03 Markov E=    -398.7205400     t=    72733.0
Qu      19458 E=     -403.1129974945 steps=  336 RMS= 0.82469E-03 Markov E=    -398.7205400     t=    72733.8
Qu      19459 E=     -398.7205276457 steps=  412 RMS= 0.82161E-03 Markov E=    -403.1129975     t=    72735.0
Qu      19460 E=     -395.7352643813 steps=  634 RMS= 0.90819E-03 Markov E=    -403.1129975     t=    72737.1
Qu      19461 E=     -399.0488361021 steps=  433 RMS= 0.93430E-03 Markov E=    -403.1129975     t=    72738.3
Qu      19462 E=     -395.3861459387 steps=  499 RMS= 0.95406E-03 Markov E=    -403.1129975     t=    72739.8
Qu      19463 E=     -403.1130388528 steps=  284 RMS= 0.78499E-03 Markov E=    -403.1129975     t=    72740.5
Qu      19464 E=     -395.0875524492 steps=  631 RMS= 0.89631E-03 Markov E=    -403.1130389     t=    72742.6
Qu      19465 E=     -395.7352460016 steps=  572 RMS= 0.84985E-03 Markov E=    -403.1130389     t=    72744.3
Qu      19466 E=     -395.7352839566 steps= 1478 RMS= 0.84767E-03 Markov E=    -403.1130389     t=    72750.1
Qu      19467 E=     -396.0688383859 steps=  359 RMS= 0.88208E-03 Markov E=    -403.1130389     t=    72751.0
Qu      19468 E=     -395.0315036341 steps=  514 RMS= 0.66871E-03 Markov E=    -403.1130389     t=    72752.6
Qu      19469 E=     -398.0104960280 steps=  715 RMS= 0.77006E-03 Markov E=    -403.1130389     t=    72755.0
Qu      19470 E=     -392.7084047252 steps=  465 RMS= 0.85133E-03 Markov E=    -403.1130389     t=    72756.4
Qu      19471 E=     -403.1130527859 steps=  366 RMS= 0.96154E-03 Markov E=    -403.1130389     t=    72757.4
Qu      19472 E=     -397.6979102424 steps=  674 RMS= 0.77736E-03 Markov E=    -403.1130528     t=    72759.6
Qu      19473 E=     -395.7352471158 steps=  549 RMS= 0.70519E-03 Markov E=    -403.1130528     t=    72761.3
Qu      19474 E=     -398.7205187250 steps=  418 RMS= 0.88748E-03 Markov E=    -403.1130528     t=    72762.4
Qu      19475 E=     -403.1129809880 steps=  366 RMS= 0.86668E-03 Markov E=    -403.1130528     t=    72763.4
Qu      19476 E=     -391.1243262746 steps=  485 RMS= 0.95112E-03 Markov E=    -403.1129810     t=    72764.8
Qu      19477 E=     -403.1130435271 steps=  475 RMS= 0.94539E-03 Markov E=    -403.1129810     t=    72766.3
Qu      19478 E=     -386.1545099078 steps=  628 RMS= 0.88632E-03 Markov E=    -403.1130435     t=    72768.2
Qu      19479 E=     -403.1130149182 steps=  359 RMS= 0.95509E-03 Markov E=    -403.1130435     t=    72769.2
Qu      19480 E=     -398.7205373548 steps=  503 RMS= 0.47555E-03 Markov E=    -403.1130149     t=    72770.7
Qu      19481 E=     -398.7205376969 steps=  487 RMS= 0.95056E-03 Markov E=    -403.1130149     t=    72772.1
Qu      19482 E=     -403.1130303132 steps=  360 RMS= 0.98622E-03 Markov E=    -403.1130149     t=    72773.1
Qu      19483 E=     -393.5617728281 steps=  546 RMS= 0.98762E-03 Markov E=    -403.1130303     t=    72774.8
Qu      19484 E=     -395.2481136792 steps=  356 RMS= 0.95985E-03 Markov E=    -403.1130303     t=    72775.7
Qu      19485 E=     -402.6667096372 steps=  534 RMS= 0.92446E-03 Markov E=    -403.1130303     t=    72777.4
Qu      19486 E=     -398.3191234828 steps=  479 RMS= 0.68989E-03 Markov E=    -403.1130303     t=    72778.9
Qu      19487 E=     -395.6146187826 steps=  364 RMS= 0.82143E-03 Markov E=    -403.1130303     t=    72779.9
Qu      19488 E=     -395.7352234251 steps=  585 RMS= 0.85135E-03 Markov E=    -403.1130303     t=    72781.7
Qu      19489 E=     -399.1770040030 steps=  623 RMS= 0.70537E-03 Markov E=    -403.1130303     t=    72783.8
Qu      19490 E=     -399.1769259112 steps=  567 RMS= 0.94790E-03 Markov E=    -399.1770040     t=    72785.5
Qu      19491 E=     -399.1769945807 steps=  570 RMS= 0.98592E-03 Markov E=    -399.1769259     t=    72787.3
Qu      19492 E=     -397.6708162007 steps=  531 RMS= 0.95501E-03 Markov E=    -399.1769946     t=    72789.0
Qu      19493 E=     -400.6591104366 steps=  484 RMS= 0.99451E-03 Markov E=    -397.6708162     t=    72790.5
Qu      19494 E=     -398.6294017413 steps=  489 RMS= 0.92794E-03 Markov E=    -400.6591104     t=    72791.9
Qu      19495 E=     -396.7205318871 steps=  538 RMS= 0.85409E-03 Markov E=    -398.6294017     t=    72793.6
Qu      19496 E=     -396.5642861008 steps=  554 RMS= 0.98398E-03 Markov E=    -398.6294017     t=    72795.3
Qu      19497 E=     -398.3557698421 steps=  975 RMS= 0.86077E-03 Markov E=    -396.5642861     t=    72798.7
Qu      19498 E=     -398.8158673545 steps=  578 RMS= 0.90106E-03 Markov E=    -398.3557698     t=    72800.5
Qu      19499 E=     -400.7632762897 steps=  871 RMS= 0.84593E-03 Markov E=    -398.8158674     t=    72803.6
Qu      19500 E=     -400.9894694981 steps=  428 RMS= 0.78230E-03 Markov E=    -400.7632763     t=    72804.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
WARNING - Quench   19501  did not converge
Qu      19501 E=  1338423.1400599180 steps=10000 RMS=  5.6306     Markov E=    -400.9894695     t=    72848.1
Qu      19502 E=     -398.8157964970 steps=  505 RMS= 0.96345E-03 Markov E=    -400.9894695     t=    72849.6
Qu      19503 E=     -398.8158086422 steps=  486 RMS= 0.95986E-03 Markov E=    -398.8157965     t=    72851.0
Qu      19504 E=     -398.8156721837 steps=  485 RMS= 0.87658E-03 Markov E=    -398.8158086     t=    72852.4
Qu      19505 E=     -398.8157648656 steps=  486 RMS= 0.92970E-03 Markov E=    -398.8156722     t=    72853.8
Qu      19506 E=     -398.8158683493 steps=  548 RMS= 0.34885E-03 Markov E=    -398.8157649     t=    72855.5
Qu      19507 E=     -395.6320510300 steps=  661 RMS= 0.91160E-03 Markov E=    -398.8158683     t=    72857.6
Qu      19508 E=     -398.8158655417 steps=  536 RMS= 0.96857E-03 Markov E=    -398.8158683     t=    72859.3
Qu      19509 E=     -398.8158567633 steps=  507 RMS= 0.92153E-03 Markov E=    -398.8158655     t=    72860.8
Qu      19510 E=     -396.6720263963 steps=  783 RMS= 0.83747E-03 Markov E=    -398.8158568     t=    72863.4
Qu      19511 E=     -398.8157900235 steps=  534 RMS= 0.94489E-03 Markov E=    -398.8158568     t=    72865.0
Qu      19512 E=     -398.8158565455 steps=  686 RMS= 0.95909E-03 Markov E=    -398.8157900     t=    72867.3
Qu      19513 E=     -398.8158246630 steps=  556 RMS= 0.99835E-03 Markov E=    -398.8158565     t=    72869.0
Qu      19514 E=     -398.8158629948 steps=  596 RMS= 0.92687E-03 Markov E=    -398.8158247     t=    72870.9
Qu      19515 E=     -398.8158450683 steps=  640 RMS= 0.65464E-03 Markov E=    -398.8158630     t=    72873.0
Qu      19516 E=     -398.8156988462 steps=  454 RMS= 0.99518E-03 Markov E=    -398.8158451     t=    72874.3
Qu      19517 E=     -398.8158686253 steps=  541 RMS= 0.73190E-03 Markov E=    -398.8156988     t=    72875.9
Qu      19518 E=     -397.6707897919 steps=  627 RMS= 0.87815E-03 Markov E=    -398.8158686     t=    72878.0
Qu      19519 E=     -398.8158109151 steps=  478 RMS= 0.96363E-03 Markov E=    -398.8158686     t=    72879.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   19520  did not converge
Qu      19520 E=     -398.7124250611 steps=  994 RMS= 0.19460     Markov E=    -398.8158109     t=    72882.8
Qu      19521 E=     -398.8160003901 steps=  648 RMS= 0.99378E-03 Markov E=    -398.7124251     t=    72884.9
WARNING - Quench   19522  did not converge
Qu      19522 E=   969425.8815013352 steps=10000 RMS=  1.3431     Markov E=    -398.8160004     t=    72928.7
Qu      19523 E=     -400.6590224269 steps=  558 RMS= 0.89046E-03 Markov E=    -398.8160004     t=    72930.4
Qu      19524 E=     -400.6590440411 steps=  387 RMS= 0.87000E-03 Markov E=    -400.6590224     t=    72931.5
Qu      19525 E=     -398.8157157816 steps=  474 RMS= 0.96118E-03 Markov E=    -400.6590440     t=    72932.9
Qu      19526 E=     -400.9894613610 steps=  399 RMS= 0.78383E-03 Markov E=    -400.6590440     t=    72934.0
Qu      19527 E=     -396.7205698142 steps=  529 RMS= 0.92282E-03 Markov E=    -400.9894614     t=    72935.5
Qu      19528 E=     -400.9893773384 steps=  367 RMS= 0.99454E-03 Markov E=    -400.9894614     t=    72936.5
Qu      19529 E=     -401.6898256882 steps=  471 RMS= 0.58784E-03 Markov E=    -400.9893773     t=    72937.9
Qu      19530 E=     -393.7959980844 steps=  484 RMS= 0.99682E-03 Markov E=    -401.6898257     t=    72939.3
Qu      19531 E=     -391.0746618474 steps=  541 RMS= 0.86821E-03 Markov E=    -401.6898257     t=    72940.9
Qu      19532 E=     -401.6898126310 steps=  402 RMS= 0.82318E-03 Markov E=    -401.6898257     t=    72942.0
Qu      19533 E=     -401.8771933943 steps=  397 RMS= 0.95354E-03 Markov E=    -401.6898126     t=    72943.1
Qu      19534 E=     -395.7825349413 steps=  435 RMS= 0.95382E-03 Markov E=    -401.8771934     t=    72944.3
Qu      19535 E=     -401.8772050485 steps=  432 RMS= 0.81935E-03 Markov E=    -401.8771934     t=    72945.6
Qu      19536 E=     -396.7872464452 steps=  412 RMS= 0.82152E-03 Markov E=    -401.8772050     t=    72946.7
Qu      19537 E=     -402.8034765986 steps=  534 RMS= 0.89597E-03 Markov E=    -401.8772050     t=    72948.4
Qu      19538 E=     -392.2887077922 steps=  432 RMS= 0.89292E-03 Markov E=    -402.8034766     t=    72949.6
Qu      19539 E=     -397.9720984774 steps=  442 RMS= 0.98984E-03 Markov E=    -402.8034766     t=    72950.8
Qu      19540 E=     -397.6130428989 steps=  403 RMS= 0.99007E-03 Markov E=    -402.8034766     t=    72952.0
Qu      19541 E=     -385.9472734937 steps= 1016 RMS= 0.86537E-03 Markov E=    -402.8034766     t=    72955.6
Qu      19542 E=     -396.5623071734 steps=  623 RMS= 0.99215E-03 Markov E=    -402.8034766     t=    72957.7
Qu      19543 E=     -402.8034761377 steps=  401 RMS= 0.89873E-03 Markov E=    -402.8034766     t=    72958.8
Qu      19544 E=     -390.2554685780 steps=  618 RMS= 0.96517E-03 Markov E=    -402.8034761     t=    72960.9
Qu      19545 E=     -391.6086831815 steps=  498 RMS= 0.70290E-03 Markov E=    -402.8034761     t=    72962.3
Qu      19546 E=     -391.6086467410 steps=  711 RMS= 0.78593E-03 Markov E=    -402.8034761     t=    72964.7
Qu      19547 E=     -400.4173660761 steps=  751 RMS= 0.95880E-03 Markov E=    -402.8034761     t=    72967.4
Qu      19548 E=     -397.4968066481 steps=  414 RMS= 0.97487E-03 Markov E=    -402.8034761     t=    72968.5
Qu      19549 E=     -399.7349432471 steps=  579 RMS= 0.85395E-03 Markov E=    -402.8034761     t=    72970.4
Qu      19550 E=     -346.6082690568 steps=  449 RMS= 0.98603E-03 Markov E=    -402.8034761     t=    72971.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      19551 E=     -395.5302741514 steps=  473 RMS= 0.95925E-03 Markov E=    -402.8034761     t=    72973.1
Qu      19552 E=     -389.1317886204 steps=  758 RMS= 0.96284E-03 Markov E=    -402.8034761     t=    72975.5
Qu      19553 E=     -402.8035030443 steps=  588 RMS= 0.92021E-03 Markov E=    -402.8034761     t=    72977.5
Qu      19554 E=     -391.6087234107 steps=  466 RMS= 0.80643E-03 Markov E=    -402.8035030     t=    72978.8
Qu      19555 E=     -396.6873298901 steps= 1153 RMS= 0.81511E-03 Markov E=    -402.8035030     t=    72983.1
Qu      19556 E=     -394.0358068003 steps=  448 RMS= 0.96236E-03 Markov E=    -402.8035030     t=    72984.4
Qu      19557 E=     -394.2736242974 steps=  490 RMS= 0.80618E-03 Markov E=    -402.8035030     t=    72985.9
Qu      19558 E=     -399.3348679042 steps=  635 RMS= 0.94060E-03 Markov E=    -402.8035030     t=    72988.0
Qu      19559 E=     -402.8034770041 steps=  405 RMS= 0.98581E-03 Markov E=    -402.8035030     t=    72989.1
Qu      19560 E=     -398.5787764667 steps=  502 RMS= 0.99864E-03 Markov E=    -402.8034770     t=    72990.6
Qu      19561 E=     -399.3437984571 steps=  484 RMS= 0.72351E-03 Markov E=    -398.5787765     t=    72992.1
Qu      19562 E=     -396.1404599937 steps=  617 RMS= 0.90322E-03 Markov E=    -399.3437985     t=    72994.1
Qu      19563 E=     -396.1404501653 steps=  681 RMS= 0.72952E-03 Markov E=    -399.3437985     t=    72996.4
Qu      19564 E=     -400.5720771402 steps=  421 RMS= 0.90085E-03 Markov E=    -399.3437985     t=    72997.5
Qu      19565 E=     -394.3683594006 steps=  477 RMS= 0.94244E-03 Markov E=    -400.5720771     t=    72998.9
Qu      19566 E=     -396.5312265688 steps=  804 RMS= 0.71321E-03 Markov E=    -400.5720771     t=    73001.7
Qu      19567 E=     -396.1404912263 steps=  666 RMS= 0.59332E-03 Markov E=    -400.5720771     t=    73003.9
Qu      19568 E=     -401.9470105230 steps=  401 RMS= 0.83836E-03 Markov E=    -400.5720771     t=    73005.0
Qu      19569 E=     -394.9630194590 steps=  784 RMS= 0.88636E-03 Markov E=    -401.9470105     t=    73007.7
Qu      19570 E=     -390.9835408171 steps=  785 RMS= 0.96277E-03 Markov E=    -401.9470105     t=    73010.4
Qu      19571 E=     -397.8435257623 steps=  497 RMS= 0.93864E-03 Markov E=    -401.9470105     t=    73011.9
Qu      19572 E=     -402.3705483021 steps=  416 RMS= 0.96370E-03 Markov E=    -401.9470105     t=    73013.0
Qu      19573 E=     -397.6103589446 steps=  975 RMS= 0.92259E-03 Markov E=    -402.3705483     t=    73016.5
Qu      19574 E=     -402.3705338662 steps=  406 RMS= 0.93918E-03 Markov E=    -402.3705483     t=    73017.5
Qu      19575 E=     -401.9470174517 steps=  427 RMS= 0.86528E-03 Markov E=    -402.3705339     t=    73018.7
Qu      19576 E=     -397.5389395462 steps=  672 RMS= 0.97960E-03 Markov E=    -402.3705339     t=    73021.0
Qu      19577 E=     -402.5532739242 steps=  396 RMS= 0.92090E-03 Markov E=    -402.3705339     t=    73022.0
Qu      19578 E=     -403.6770539623 steps=  747 RMS= 0.90661E-03 Markov E=    -402.5532739     t=    73024.6
Qu      19579 E=     -398.7457102223 steps=  488 RMS= 0.95431E-03 Markov E=    -403.6770540     t=    73026.1
Qu      19580 E=     -403.6770495809 steps=  393 RMS= 0.86650E-03 Markov E=    -403.6770540     t=    73027.1
Qu      19581 E=     -399.4936658251 steps=  507 RMS= 0.90848E-03 Markov E=    -403.6770496     t=    73028.6
Qu      19582 E=     -393.2618254497 steps=  823 RMS= 0.84573E-03 Markov E=    -403.6770496     t=    73031.5
Qu      19583 E=     -398.9521319295 steps=  545 RMS= 0.94437E-03 Markov E=    -403.6770496     t=    73033.2
Qu      19584 E=     -398.0005038807 steps=  435 RMS= 0.65771E-03 Markov E=    -403.6770496     t=    73034.4
Qu      19585 E=     -403.6770502416 steps=  368 RMS= 0.96375E-03 Markov E=    -403.6770496     t=    73035.4
Qu      19586 E=     -393.2983199927 steps=  638 RMS= 0.75774E-03 Markov E=    -403.6770502     t=    73037.3
Qu      19587 E=     -388.6979960130 steps=  599 RMS= 0.75323E-03 Markov E=    -403.6770502     t=    73039.3
Qu      19588 E=     -399.2220175225 steps=  378 RMS= 0.92325E-03 Markov E=    -403.6770502     t=    73040.3
Qu      19589 E=     -395.2884248392 steps=  698 RMS= 0.91625E-03 Markov E=    -403.6770502     t=    73042.6
Qu      19590 E=     -403.6770209645 steps=  401 RMS= 0.91804E-03 Markov E=    -403.6770502     t=    73043.7
Qu      19591 E=     -403.6770702453 steps=  407 RMS= 0.91345E-03 Markov E=    -403.6770210     t=    73044.8
Qu      19592 E=     -399.6030760894 steps=  520 RMS= 0.80410E-03 Markov E=    -403.6770702     t=    73046.4
Qu      19593 E=     -405.4399734599 steps=  782 RMS= 0.90285E-03 Markov E=    -403.6770702     t=    73049.0
Qu      19594 E=     -399.6030541390 steps=  391 RMS= 0.94992E-03 Markov E=    -405.4399735     t=    73050.1
Qu      19595 E=     -403.6770377961 steps=  416 RMS= 0.98314E-03 Markov E=    -405.4399735     t=    73051.2
Qu      19596 E=     -399.6030785451 steps=  584 RMS= 0.98828E-03 Markov E=    -405.4399735     t=    73053.0
Qu      19597 E=     -403.6770489619 steps=  410 RMS= 0.95000E-03 Markov E=    -405.4399735     t=    73054.2
Qu      19598 E=     -403.6770469754 steps=  434 RMS= 0.90187E-03 Markov E=    -403.6770490     t=    73055.4
Qu      19599 E=     -403.6769888994 steps=  387 RMS= 0.86604E-03 Markov E=    -403.6770470     t=    73056.4
Qu      19600 E=     -399.2220067090 steps=  377 RMS= 0.95097E-03 Markov E=    -403.6769889     t=    73057.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      19601 E=     -399.0675485777 steps=  478 RMS= 0.96179E-03 Markov E=    -403.6769889     t=    73058.8
Qu      19602 E=     -399.6030856888 steps=  475 RMS= 0.90119E-03 Markov E=    -403.6769889     t=    73060.2
Qu      19603 E=     -399.6030782259 steps=  591 RMS= 0.88234E-03 Markov E=    -403.6769889     t=    73062.0
Qu      19604 E=     -403.6769995874 steps=  364 RMS= 0.89695E-03 Markov E=    -403.6769889     t=    73063.0
Qu      19605 E=     -399.6030254790 steps=  765 RMS= 0.94265E-03 Markov E=    -403.6769996     t=    73065.6
Qu      19606 E=     -399.6140624600 steps=  692 RMS= 0.91536E-03 Markov E=    -403.6769996     t=    73067.9
Qu      19607 E=     -399.6031098728 steps=  567 RMS= 0.95248E-03 Markov E=    -403.6769996     t=    73069.7
Qu      19608 E=     -399.2220272332 steps=  421 RMS= 0.85042E-03 Markov E=    -403.6769996     t=    73070.8
Qu      19609 E=     -403.6770785785 steps=  446 RMS= 0.92060E-03 Markov E=    -403.6769996     t=    73072.1
Qu      19610 E=     -395.4126126308 steps=  436 RMS= 0.92733E-03 Markov E=    -403.6770786     t=    73073.3
Qu      19611 E=     -401.2364670321 steps=  354 RMS= 0.88657E-03 Markov E=    -403.6770786     t=    73074.3
Qu      19612 E=     -394.0433048276 steps=  420 RMS= 0.98975E-03 Markov E=    -401.2364670     t=    73075.4
Qu      19613 E=     -396.7952918981 steps=  411 RMS= 0.95407E-03 Markov E=    -401.2364670     t=    73076.6
Qu      19614 E=     -403.6770750786 steps=  456 RMS= 0.89534E-03 Markov E=    -401.2364670     t=    73077.9
Qu      19615 E=     -399.6150844776 steps=  547 RMS= 0.95638E-03 Markov E=    -403.6770751     t=    73079.5
Qu      19616 E=     -397.6308462008 steps=  483 RMS= 0.96043E-03 Markov E=    -403.6770751     t=    73080.9
Qu      19617 E=     -399.6030819580 steps=  803 RMS= 0.68905E-03 Markov E=    -403.6770751     t=    73083.7
Qu      19618 E=     -403.6770546531 steps=  387 RMS= 0.93033E-03 Markov E=    -403.6770751     t=    73084.7
Qu      19619 E=     -399.6030300118 steps=  441 RMS= 0.98779E-03 Markov E=    -403.6770547     t=    73085.9
Qu      19620 E=     -399.6030832075 steps=  479 RMS= 0.90825E-03 Markov E=    -403.6770547     t=    73087.3
Qu      19621 E=     -403.6770697831 steps=  350 RMS= 0.91106E-03 Markov E=    -403.6770547     t=    73088.2
Qu      19622 E=     -399.2219928435 steps=  370 RMS= 0.81909E-03 Markov E=    -403.6770698     t=    73089.2
Qu      19623 E=     -398.4759793571 steps=  534 RMS= 0.86724E-03 Markov E=    -403.6770698     t=    73090.8
Qu      19624 E=     -399.6031019012 steps=  444 RMS= 0.65934E-03 Markov E=    -403.6770698     t=    73092.0
Qu      19625 E=     -399.6036261206 steps=  550 RMS= 0.94153E-03 Markov E=    -399.6031019     t=    73093.7
Qu      19626 E=     -399.6030856177 steps=  538 RMS= 0.83970E-03 Markov E=    -399.6036261     t=    73095.4
Qu      19627 E=     -399.6030990053 steps=  489 RMS= 0.80944E-03 Markov E=    -399.6030856     t=    73096.8
Qu      19628 E=     -393.2984108640 steps=  656 RMS= 0.78291E-03 Markov E=    -399.6030990     t=    73098.8
Qu      19629 E=     -399.5956850030 steps=  619 RMS= 0.86380E-03 Markov E=    -399.6030990     t=    73100.8
Qu      19630 E=     -397.6307824651 steps=  451 RMS= 0.94374E-03 Markov E=    -399.5956850     t=    73102.0
Qu      19631 E=     -399.6030794189 steps=  527 RMS= 0.82085E-03 Markov E=    -399.5956850     t=    73103.6
Qu      19632 E=     -397.2340945575 steps=  521 RMS= 0.90828E-03 Markov E=    -399.6030794     t=    73105.2
Qu      19633 E=     -399.6030366962 steps=  480 RMS= 0.94305E-03 Markov E=    -399.6030794     t=    73106.6
Qu      19634 E=     -399.6031053960 steps=  460 RMS= 0.96872E-03 Markov E=    -399.6030367     t=    73107.9
Qu      19635 E=     -399.6029995634 steps=  446 RMS= 0.93547E-03 Markov E=    -399.6031054     t=    73109.1
Qu      19636 E=     -395.2898736118 steps=  617 RMS= 0.99171E-03 Markov E=    -399.6029996     t=    73111.1
Qu      19637 E=     -399.6030713479 steps= 1015 RMS= 0.78757E-03 Markov E=    -399.6029996     t=    73114.7
Qu      19638 E=     -403.6770173059 steps=  352 RMS= 0.95592E-03 Markov E=    -399.6030713     t=    73115.7
Qu      19639 E=     -399.6031017431 steps=  486 RMS= 0.98958E-03 Markov E=    -403.6770173     t=    73117.1
Qu      19640 E=     -399.2220174271 steps=  397 RMS= 0.81870E-03 Markov E=    -399.6031017     t=    73118.1
Qu      19641 E=     -403.6770675341 steps=  574 RMS= 0.82671E-03 Markov E=    -399.2220174     t=    73120.0
Qu      19642 E=     -403.6770676803 steps=  387 RMS= 0.80881E-03 Markov E=    -403.6770675     t=    73121.0
Qu      19643 E=     -399.6030508763 steps=  486 RMS= 0.97372E-03 Markov E=    -403.6770677     t=    73122.4
Qu      19644 E=     -399.6030583131 steps=  429 RMS= 0.68317E-03 Markov E=    -403.6770677     t=    73123.6
Qu      19645 E=     -403.6770387747 steps=  480 RMS= 0.98334E-03 Markov E=    -403.6770677     t=    73125.0
Qu      19646 E=     -399.4936559674 steps=  617 RMS= 0.91441E-03 Markov E=    -403.6770388     t=    73126.9
Qu      19647 E=     -399.6030605312 steps=  513 RMS= 0.93068E-03 Markov E=    -403.6770388     t=    73128.5
WARNING - Quench   19648  did not converge
Qu      19648 E=   415249.4283740942 steps=10000 RMS=  1.1460     Markov E=    -403.6770388     t=    73172.8
Qu      19649 E=     -403.6770520674 steps=  366 RMS= 0.99085E-03 Markov E=    -403.6770388     t=    73173.8
Qu      19650 E=     -403.6770130924 steps=  382 RMS= 0.94534E-03 Markov E=    -403.6770521     t=    73174.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      19651 E=     -399.6030780438 steps=  547 RMS= 0.87247E-03 Markov E=    -403.6770131     t=    73176.5
Qu      19652 E=     -399.6011007810 steps=  650 RMS= 0.95511E-03 Markov E=    -403.6770131     t=    73178.6
Qu      19653 E=     -390.0467108503 steps=  643 RMS= 0.92607E-03 Markov E=    -403.6770131     t=    73180.6
Qu      19654 E=     -392.2904500458 steps=  977 RMS= 0.85216E-03 Markov E=    -403.6770131     t=    73184.1
Qu      19655 E=     -399.6030836628 steps=  433 RMS= 0.84721E-03 Markov E=    -403.6770131     t=    73185.3
Qu      19656 E=     -399.6030827687 steps=  460 RMS= 0.99484E-03 Markov E=    -403.6770131     t=    73186.6
Qu      19657 E=     -399.2220022401 steps=  742 RMS= 0.95667E-03 Markov E=    -399.6030828     t=    73189.2
Qu      19658 E=     -399.6042939508 steps=  640 RMS= 0.85149E-03 Markov E=    -399.2220022     t=    73191.2
Qu      19659 E=     -399.6037469212 steps=  967 RMS= 0.94325E-03 Markov E=    -399.6042940     t=    73194.8
Qu      19660 E=     -385.0254278697 steps=  618 RMS= 0.77354E-03 Markov E=    -399.6037469     t=    73196.6
Qu      19661 E=     -399.6030650924 steps=  577 RMS= 0.87661E-03 Markov E=    -399.6037469     t=    73198.4
Qu      19662 E=     -399.6030774721 steps=  509 RMS= 0.57881E-03 Markov E=    -399.6030651     t=    73199.9
Qu      19663 E=     -399.5959837185 steps=  720 RMS= 0.70293E-03 Markov E=    -399.6030775     t=    73202.3
Qu      19664 E=     -399.6030515805 steps=  554 RMS= 0.92432E-03 Markov E=    -399.5959837     t=    73204.0
Qu      19665 E=     -395.3659182953 steps=  652 RMS= 0.90858E-03 Markov E=    -399.6030516     t=    73206.1
Qu      19666 E=     -399.6031015962 steps=  504 RMS= 0.72869E-03 Markov E=    -399.6030516     t=    73207.5
Qu      19667 E=     -399.6030829499 steps=  619 RMS= 0.99113E-03 Markov E=    -399.6031016     t=    73209.5
Qu      19668 E=     -399.6030102980 steps=  401 RMS= 0.72061E-03 Markov E=    -399.6030829     t=    73210.5
Qu      19669 E=     -398.4759472957 steps=  488 RMS= 0.84263E-03 Markov E=    -399.6030103     t=    73211.9
Qu      19670 E=     -399.6030679903 steps=  482 RMS= 0.99217E-03 Markov E=    -398.4759473     t=    73213.3
Qu      19671 E=     -399.6028965972 steps=  439 RMS= 0.92731E-03 Markov E=    -399.6030680     t=    73214.5
Qu      19672 E=     -399.6671325671 steps=  579 RMS= 0.74687E-03 Markov E=    -399.6028966     t=    73216.3
Qu      19673 E=     -399.6030736674 steps=  489 RMS= 0.85474E-03 Markov E=    -399.6671326     t=    73217.8
Qu      19674 E=     -399.8253134542 steps=  655 RMS= 0.94954E-03 Markov E=    -399.6030737     t=    73219.8
Qu      19675 E=     -399.4931031833 steps=  449 RMS= 0.92322E-03 Markov E=    -399.8253135     t=    73221.1
Qu      19676 E=     -399.4930608648 steps=  434 RMS= 0.82081E-03 Markov E=    -399.4931032     t=    73222.3
Qu      19677 E=     -399.4930425463 steps=  364 RMS= 0.84769E-03 Markov E=    -399.4930609     t=    73223.2
Qu      19678 E=     -399.6029421119 steps=  429 RMS= 0.92593E-03 Markov E=    -399.4930425     t=    73224.4
Qu      19679 E=     -399.6030516613 steps=  404 RMS= 0.93426E-03 Markov E=    -399.6029421     t=    73225.5
Qu      19680 E=     -399.4931061012 steps=  382 RMS= 0.84820E-03 Markov E=    -399.6030517     t=    73226.5
Qu      19681 E=     -393.2983378175 steps=  670 RMS= 0.84077E-03 Markov E=    -399.4931061     t=    73228.7
Qu      19682 E=     -399.6030360712 steps=  447 RMS= 0.99463E-03 Markov E=    -399.4931061     t=    73229.9
Qu      19683 E=     -399.6066155455 steps=  602 RMS= 0.86981E-03 Markov E=    -399.6030361     t=    73231.9
Qu      19684 E=     -399.6032889380 steps=  558 RMS= 0.53626E-03 Markov E=    -399.6066155     t=    73233.6
Qu      19685 E=     -399.6030819988 steps=  467 RMS= 0.89660E-03 Markov E=    -399.6032889     t=    73234.9
Qu      19686 E=     -405.5696690252 steps=  724 RMS= 0.68066E-03 Markov E=    -399.6030820     t=    73237.3
Qu      19687 E=     -399.2219994650 steps=  455 RMS= 0.98850E-03 Markov E=    -405.5696690     t=    73238.6
Qu      19688 E=     -399.4929609962 steps=  658 RMS= 0.98047E-03 Markov E=    -405.5696690     t=    73240.8
Qu      19689 E=     -397.6307580114 steps=  619 RMS= 0.88174E-03 Markov E=    -405.5696690     t=    73242.7
Qu      19690 E=     -403.6770666271 steps=  420 RMS= 0.93433E-03 Markov E=    -405.5696690     t=    73243.9
Qu      19691 E=     -399.6030555486 steps=  503 RMS= 0.96030E-03 Markov E=    -405.5696690     t=    73245.4
Qu      19692 E=     3318.2991991603 steps= 1142 RMS= 0.80143E-03 Markov E=    -399.6030555     t=    73249.4
Qu      19693 E=     -399.6030347103 steps=  516 RMS= 0.89296E-03 Markov E=    -399.6030555     t=    73250.9
Qu      19694 E=     -399.6030375231 steps=  438 RMS= 0.98070E-03 Markov E=    -399.6030347     t=    73252.2
Qu      19695 E=     -403.6770687048 steps=  414 RMS= 0.83064E-03 Markov E=    -399.6030375     t=    73253.3
Qu      19696 E=     -399.6030421016 steps=  472 RMS= 0.97269E-03 Markov E=    -403.6770687     t=    73254.7
Qu      19697 E=     -397.0018207260 steps=  770 RMS= 0.46931E-03 Markov E=    -403.6770687     t=    73257.3
Qu      19698 E=     -399.2289616929 steps=  481 RMS= 0.96498E-03 Markov E=    -403.6770687     t=    73258.7
Qu      19699 E=     -395.2490010469 steps=  762 RMS= 0.79065E-03 Markov E=    -403.6770687     t=    73261.3
Qu      19700 E=     -403.6770621258 steps=  505 RMS= 0.98387E-03 Markov E=    -403.6770687     t=    73262.9
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      19701 E=     -399.6030804237 steps=  464 RMS= 0.85300E-03 Markov E=    -403.6770621     t=    73264.3
Qu      19702 E=     -399.2289948465 steps=  460 RMS= 0.92918E-03 Markov E=    -403.6770621     t=    73265.6
Qu      19703 E=     -399.0675344004 steps=  489 RMS= 0.97328E-03 Markov E=    -399.2289948     t=    73267.0
Qu      19704 E=     -399.0675386706 steps=  646 RMS= 0.94812E-03 Markov E=    -399.0675344     t=    73269.2
Qu      19705 E=     -399.0675429208 steps=  490 RMS= 0.98285E-03 Markov E=    -399.0675387     t=    73270.6
Qu      19706 E=     -393.3053008043 steps=  739 RMS= 0.88394E-03 Markov E=    -399.0675429     t=    73273.1
Qu      19707 E=     -396.3246021871 steps=  536 RMS= 0.78805E-03 Markov E=    -399.0675429     t=    73274.7
Qu      19708 E=     -399.0675250532 steps=  539 RMS= 0.86057E-03 Markov E=    -399.0675429     t=    73276.3
Qu      19709 E=     -399.0704230777 steps=  641 RMS= 0.87174E-03 Markov E=    -399.0675251     t=    73278.4
Qu      19710 E=     -398.8201766062 steps=  472 RMS= 0.84622E-03 Markov E=    -399.0704231     t=    73279.8
Qu      19711 E=     -399.0675435123 steps=  607 RMS= 0.88070E-03 Markov E=    -398.8201766     t=    73281.7
Qu      19712 E=     -399.0681084652 steps=  557 RMS= 0.90582E-03 Markov E=    -399.0675435     t=    73283.4
Qu      19713 E=     -399.0675615505 steps=  746 RMS= 0.74595E-03 Markov E=    -399.0681085     t=    73285.9
Qu      19714 E=     -399.0675737090 steps=  653 RMS= 0.90163E-03 Markov E=    -399.0675616     t=    73288.0
Qu      19715 E=     -399.6030746690 steps=  558 RMS= 0.89159E-03 Markov E=    -399.0675737     t=    73289.8
Qu      19716 E=     -399.6030486811 steps=  479 RMS= 0.94907E-03 Markov E=    -399.6030747     t=    73291.2
Qu      19717 E=     -399.6030752967 steps=  458 RMS= 0.99155E-03 Markov E=    -399.6030487     t=    73292.5
Qu      19718 E=     -399.6030456969 steps=  454 RMS= 0.98150E-03 Markov E=    -399.6030753     t=    73293.8
Qu      19719 E=     -395.2807181508 steps=  487 RMS= 0.92044E-03 Markov E=    -399.6030457     t=    73295.2
Qu      19720 E=     -399.3929909688 steps=  653 RMS= 0.94223E-03 Markov E=    -399.6030457     t=    73297.3
Qu      19721 E=     -399.6030277152 steps=  454 RMS= 0.88143E-03 Markov E=    -399.3929910     t=    73298.6
Qu      19722 E=     -399.4930986081 steps=  506 RMS= 0.80444E-03 Markov E=    -399.6030277     t=    73300.1
Qu      19723 E=     -399.5751097065 steps=  754 RMS= 0.94835E-03 Markov E=    -399.6030277     t=    73302.6
Qu      19724 E=     -390.0469402600 steps=  561 RMS= 0.92214E-03 Markov E=    -399.5751097     t=    73304.3
Qu      19725 E=     -393.2983416934 steps=  612 RMS= 0.96755E-03 Markov E=    -399.5751097     t=    73306.2
Qu      19726 E=     -399.6030403472 steps=  507 RMS= 0.96919E-03 Markov E=    -399.5751097     t=    73307.7
Qu      19727 E=     -399.6030031988 steps=  558 RMS= 0.92384E-03 Markov E=    -399.6030403     t=    73309.4
Qu      19728 E=     -399.6000520776 steps=  621 RMS= 0.91450E-03 Markov E=    -399.6030032     t=    73311.4
Qu      19729 E=     -402.8087232902 steps=  450 RMS= 0.81652E-03 Markov E=    -399.6000521     t=    73312.7
Qu      19730 E=     -402.8087390568 steps=  448 RMS= 0.90455E-03 Markov E=    -402.8087233     t=    73314.0
Qu      19731 E=     -400.8133384355 steps=  464 RMS= 0.77797E-03 Markov E=    -402.8087391     t=    73315.3
Qu      19732 E=     -402.8087018347 steps=  518 RMS= 0.98342E-03 Markov E=    -402.8087391     t=    73316.9
Qu      19733 E=     -398.4733937809 steps=  839 RMS= 0.46000E-03 Markov E=    -402.8087018     t=    73319.8
Qu      19734 E=     -399.0676573590 steps=  589 RMS= 0.91958E-03 Markov E=    -402.8087018     t=    73321.6
Qu      19735 E=     -399.7757605737 steps=  511 RMS= 0.88032E-03 Markov E=    -402.8087018     t=    73323.1
Qu      19736 E=     -398.4759869383 steps=  587 RMS= 0.99715E-03 Markov E=    -402.8087018     t=    73325.0
Qu      19737 E=     -393.9743585439 steps=  432 RMS= 0.98946E-03 Markov E=    -402.8087018     t=    73326.2
Qu      19738 E=     -402.8087196556 steps=  509 RMS= 0.89048E-03 Markov E=    -402.8087018     t=    73327.7
Qu      19739 E=     -402.8087008191 steps=  366 RMS= 0.99038E-03 Markov E=    -402.8087197     t=    73328.7
Qu      19740 E=   147361.5441994552 steps= 5002 RMS= 0.49922E-03 Markov E=    -402.8087008     t=    73350.1
Qu      19741 E=     -395.3648213558 steps=  451 RMS= 0.93339E-03 Markov E=    -402.8087008     t=    73351.4
Qu      19742 E=     -399.7497716029 steps=  620 RMS= 0.74524E-03 Markov E=    -402.8087008     t=    73353.4
Qu      19743 E=     -399.1985234538 steps=  688 RMS= 0.96605E-03 Markov E=    -402.8087008     t=    73355.6
Qu      19744 E=     -398.4759361704 steps=  709 RMS= 0.94100E-03 Markov E=    -402.8087008     t=    73358.0
Qu      19745 E=     -399.7772671748 steps=  478 RMS= 0.98159E-03 Markov E=    -402.8087008     t=    73359.4
Qu      19746 E=     -399.7498239202 steps=  500 RMS= 0.99391E-03 Markov E=    -402.8087008     t=    73360.8
Qu      19747 E=     -402.8087292861 steps=  410 RMS= 0.58871E-03 Markov E=    -402.8087008     t=    73361.9
Qu      19748 E=     -399.2604620945 steps=  430 RMS= 0.95489E-03 Markov E=    -402.8087293     t=    73363.1
Qu      19749 E=     -399.2604480208 steps=  346 RMS= 0.94395E-03 Markov E=    -399.2604621     t=    73364.0
Qu      19750 E=     -393.2327766572 steps=  983 RMS= 0.95462E-03 Markov E=    -399.2604480     t=    73367.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      19751 E=     -394.5004057545 steps=  456 RMS= 0.93780E-03 Markov E=    -399.2604480     t=    73368.8
Qu      19752 E=     -399.2604991158 steps=  440 RMS= 0.89339E-03 Markov E=    -399.2604480     t=    73370.0
Qu      19753 E=     -399.2604957044 steps=  443 RMS= 0.94726E-03 Markov E=    -399.2604991     t=    73371.3
Qu      19754 E=     -396.7253222473 steps=  560 RMS= 0.93303E-03 Markov E=    -399.2604957     t=    73373.1
Qu      19755 E=     -401.8847050605 steps=  595 RMS= 0.97545E-03 Markov E=    -396.7253222     t=    73375.0
Qu      19756 E=     -394.5769935562 steps=  469 RMS= 0.93960E-03 Markov E=    -401.8847051     t=    73376.3
Qu      19757 E=     -400.8317240428 steps=  419 RMS= 0.92212E-03 Markov E=    -401.8847051     t=    73377.5
Qu      19758 E=     -404.2963187927 steps=  666 RMS= 0.80772E-03 Markov E=    -400.8317240     t=    73379.7
Qu      19759 E=     -401.8846944818 steps=  375 RMS= 0.91433E-03 Markov E=    -404.2963188     t=    73380.7
Qu      19760 E=     -393.5290861059 steps=  714 RMS= 0.97518E-03 Markov E=    -404.2963188     t=    73383.1
Qu      19761 E=     -400.7794588712 steps=  683 RMS= 0.97269E-03 Markov E=    -404.2963188     t=    73385.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   19762  did not converge
Qu      19762 E=     -394.1096841998 steps=  978 RMS=  3.6249     Markov E=    -404.2963188     t=    73388.9
Qu      19763 E=     -400.8318065730 steps=  654 RMS= 0.63403E-03 Markov E=    -404.2963188     t=    73391.0
Qu      19764 E=     -400.8317313032 steps=  503 RMS= 0.86006E-03 Markov E=    -404.2963188     t=    73392.5
Qu      19765 E=     -404.2963270371 steps=  638 RMS= 0.83489E-03 Markov E=    -404.2963188     t=    73394.6
Qu      19766 E=     -400.8317382073 steps=  495 RMS= 0.98631E-03 Markov E=    -404.2963270     t=    73396.1
Qu      19767 E=     -400.8318115676 steps=  668 RMS= 0.72447E-03 Markov E=    -404.2963270     t=    73398.3
Qu      19768 E=     -384.8052071239 steps=  602 RMS= 0.95906E-03 Markov E=    -404.2963270     t=    73400.2
Qu      19769 E=     -400.0659891960 steps=  371 RMS= 0.86157E-03 Markov E=    -404.2963270     t=    73401.2
Qu      19770 E=     -393.2433486159 steps=  726 RMS= 0.91250E-03 Markov E=    -404.2963270     t=    73403.6
Qu      19771 E=     -400.8372537476 steps=  598 RMS= 0.96401E-03 Markov E=    -404.2963270     t=    73405.5
Qu      19772 E=     -404.2963125709 steps=  321 RMS= 0.94892E-03 Markov E=    -404.2963270     t=    73406.3
Qu      19773 E=     -404.2963393415 steps=  429 RMS= 0.87359E-03 Markov E=    -404.2963126     t=    73407.5
Qu      19774 E=     -396.4861301846 steps=  626 RMS= 0.95351E-03 Markov E=    -404.2963393     t=    73409.5
Qu      19775 E=     -382.1020607131 steps=  782 RMS= 0.67401E-03 Markov E=    -404.2963393     t=    73412.2
Qu      19776 E=     -404.2963467590 steps=  438 RMS= 0.73130E-03 Markov E=    -404.2963393     t=    73413.4
Qu      19777 E=     -388.6817407791 steps=  482 RMS= 0.97946E-03 Markov E=    -404.2963468     t=    73414.8
Qu      19778 E=     -400.0659897695 steps=  445 RMS= 0.79889E-03 Markov E=    -404.2963468     t=    73416.1
Qu      19779 E=     -400.7931392865 steps=  692 RMS= 0.82687E-03 Markov E=    -404.2963468     t=    73418.3
Qu      19780 E=     -404.2963500367 steps=  374 RMS= 0.76218E-03 Markov E=    -404.2963468     t=    73419.3
Qu      19781 E=     -397.6735600745 steps=  716 RMS= 0.95203E-03 Markov E=    -404.2963500     t=    73421.7
Qu      19782 E=     -404.2963287478 steps=  379 RMS= 0.79547E-03 Markov E=    -404.2963500     t=    73422.7
Qu      19783 E=     -387.9247604709 steps=  499 RMS= 0.98669E-03 Markov E=    -404.2963287     t=    73424.1
Qu      19784 E=     -400.7928946347 steps=  482 RMS= 0.77544E-03 Markov E=    -404.2963287     t=    73425.5
Qu      19785 E=     -401.8846847243 steps=  441 RMS= 0.93637E-03 Markov E=    -404.2963287     t=    73426.7
Qu      19786 E=     -404.2963209197 steps=  403 RMS= 0.85023E-03 Markov E=    -404.2963287     t=    73427.8
Qu      19787 E=     -401.8846594683 steps=  374 RMS= 0.99507E-03 Markov E=    -404.2963209     t=    73428.8
Qu      19788 E=     -400.8303771223 steps=  507 RMS= 0.88893E-03 Markov E=    -401.8846595     t=    73430.3
Qu      19789 E=     -400.8318463077 steps=  502 RMS= 0.90305E-03 Markov E=    -400.8303771     t=    73431.7
Qu      19790 E=     -379.7718546351 steps=  813 RMS= 0.79095E-03 Markov E=    -400.8318463     t=    73434.5
Qu      19791 E=     -400.8318078459 steps=  493 RMS= 0.92250E-03 Markov E=    -400.8318463     t=    73436.0
Qu      19792 E=     -400.8317083348 steps=  425 RMS= 0.86191E-03 Markov E=    -400.8318078     t=    73437.1
Qu      19793 E=     -396.5889740237 steps=  482 RMS= 0.92902E-03 Markov E=    -400.8317083     t=    73438.5
Qu      19794 E=     -402.5849408217 steps=  397 RMS= 0.96000E-03 Markov E=    -396.5889740     t=    73439.6
Qu      19795 E=     -396.4010121383 steps=  578 RMS= 0.87261E-03 Markov E=    -402.5849408     t=    73441.5
Qu      19796 E=     -402.5849123489 steps=  371 RMS= 0.97140E-03 Markov E=    -402.5849408     t=    73442.5
Qu      19797 E=     -398.8591938668 steps=  842 RMS= 0.63880E-03 Markov E=    -402.5849123     t=    73445.4
Qu      19798 E=     -396.5625002680 steps=  465 RMS= 0.68071E-03 Markov E=    -402.5849123     t=    73446.7
Qu      19799 E=     -401.3869607659 steps=  769 RMS= 0.77206E-03 Markov E=    -402.5849123     t=    73449.4
Qu      19800 E=     -401.3869748969 steps=  698 RMS= 0.98467E-03 Markov E=    -402.5849123     t=    73451.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      19801 E=     -402.5849119322 steps=  501 RMS= 0.87663E-03 Markov E=    -402.5849123     t=    73453.3
Qu      19802 E=     -402.5849233414 steps=  506 RMS= 0.98424E-03 Markov E=    -402.5849119     t=    73454.8
Qu      19803 E=     -405.8334727639 steps=  539 RMS= 0.72111E-03 Markov E=    -402.5849233     t=    73456.5
Qu      19804 E=     -398.2389626508 steps=  558 RMS= 0.88489E-03 Markov E=    -405.8334728     t=    73458.3
Qu      19805 E=     -386.5996661094 steps=  624 RMS= 0.99632E-03 Markov E=    -405.8334728     t=    73460.2
Qu      19806 E=     -398.5613490893 steps=  736 RMS= 0.89038E-03 Markov E=    -405.8334728     t=    73462.8
Qu      19807 E=     -393.0632550556 steps=  578 RMS= 0.98387E-03 Markov E=    -405.8334728     t=    73464.6
Qu      19808 E=     -405.8352716538 steps=  823 RMS= 0.54022E-03 Markov E=    -405.8334728     t=    73467.6
Qu      19809 E=     -381.2070389002 steps=  549 RMS= 0.84944E-03 Markov E=    -405.8352717     t=    73469.3
Qu      19810 E=     -401.6636723408 steps=  964 RMS= 0.51507E-03 Markov E=    -405.8352717     t=    73472.9
Qu      19811 E=     -405.8424695565 steps=  866 RMS= 0.67270E-03 Markov E=    -405.8352717     t=    73476.0
Qu      19812 E=     -399.8708176518 steps=  580 RMS= 0.77420E-03 Markov E=    -405.8424696     t=    73477.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      19813 E=     -405.8339246494 steps=  988 RMS= 0.99760E-03 Markov E=    -405.8424696     t=    73481.5
Qu      19814 E=     -405.8334595087 steps=  383 RMS= 0.78897E-03 Markov E=    -405.8339246     t=    73482.5
Qu      19815 E=     -391.9415825858 steps=  471 RMS= 0.97621E-03 Markov E=    -405.8334595     t=    73483.9
Qu      19816 E=     -405.8334624418 steps=  404 RMS= 0.85598E-03 Markov E=    -405.8334595     t=    73485.0
Qu      19817 E=     -387.2822321213 steps=  669 RMS= 0.80567E-03 Markov E=    -405.8334624     t=    73487.2
Qu      19818 E=     -390.2416414443 steps=  679 RMS= 0.93903E-03 Markov E=    -405.8334624     t=    73489.4
Qu      19819 E=     -405.8334664606 steps=  630 RMS= 0.87820E-03 Markov E=    -405.8334624     t=    73491.5
Qu      19820 E=     -398.5606486368 steps=  850 RMS= 0.81271E-03 Markov E=    -405.8334665     t=    73494.5
Qu      19821 E=     -401.6633165231 steps=  652 RMS= 0.76361E-03 Markov E=    -405.8334665     t=    73496.6
Qu      19822 E=     -400.1793765221 steps=  663 RMS= 0.94714E-03 Markov E=    -401.6633165     t=    73498.8
Qu      19823 E=     -398.2438326624 steps=  716 RMS= 0.67550E-03 Markov E=    -401.6633165     t=    73501.2
Qu      19824 E=     -401.6633125659 steps=  577 RMS= 0.97426E-03 Markov E=    -401.6633165     t=    73503.1
Qu      19825 E=     -400.2697189220 steps=  544 RMS= 0.98198E-03 Markov E=    -401.6633126     t=    73504.7
Qu      19826 E=     -398.5614800918 steps=  681 RMS= 0.61058E-03 Markov E=    -401.6633126     t=    73507.1
Qu      19827 E=     -394.3090876490 steps=  706 RMS= 0.69637E-03 Markov E=    -401.6633126     t=    73509.4
Qu      19828 E=     -399.2397519493 steps=  863 RMS= 0.86114E-03 Markov E=    -401.6633126     t=    73512.5
Qu      19829 E=     -398.5614399699 steps=  588 RMS= 0.99176E-03 Markov E=    -401.6633126     t=    73514.4
Qu      19830 E=     -399.8070990181 steps=  446 RMS= 0.89922E-03 Markov E=    -401.6633126     t=    73515.6
Qu      19831 E=     -400.6846825701 steps=  562 RMS= 0.88494E-03 Markov E=    -399.8070990     t=    73517.4
Qu      19832 E=     -392.9327273069 steps=  764 RMS= 0.90387E-03 Markov E=    -400.6846826     t=    73520.1
Qu      19833 E=     -399.3089195110 steps=  777 RMS= 0.91442E-03 Markov E=    -400.6846826     t=    73522.7
Qu      19834 E=     -399.7403800417 steps=  694 RMS= 0.89851E-03 Markov E=    -399.3089195     t=    73525.0
Qu      19835 E=     -379.6897070043 steps=  777 RMS= 0.89612E-03 Markov E=    -399.7403800     t=    73527.8
Qu      19836 E=     -398.5836701801 steps=  823 RMS= 0.89034E-03 Markov E=    -399.7403800     t=    73530.7
Qu      19837 E=     -390.3007553647 steps=  759 RMS= 0.76503E-03 Markov E=    -398.5836702     t=    73533.2
Qu      19838 E=     -395.2293166957 steps=  693 RMS= 0.99609E-03 Markov E=    -398.5836702     t=    73535.5
Qu      19839 E=     -398.1906194532 steps=  629 RMS= 0.79177E-03 Markov E=    -398.5836702     t=    73537.6
Qu      19840 E=     -398.7837964844 steps=  888 RMS= 0.66459E-03 Markov E=    -398.1906195     t=    73540.6
Qu      19841 E=     2974.6448752509 steps=  904 RMS= 0.86769E-03 Markov E=    -398.7837965     t=    73543.9
Qu      19842 E=     -398.5830002911 steps=  676 RMS= 0.95750E-03 Markov E=    -398.7837965     t=    73546.1
Qu      19843 E=     -398.5830080055 steps=  546 RMS= 0.67364E-03 Markov E=    -398.7837965     t=    73547.8
Qu      19844 E=     -388.3186294949 steps= 1301 RMS= 0.95789E-03 Markov E=    -398.5830080     t=    73552.5
Qu      19845 E=     -398.5829822784 steps=  595 RMS= 0.78517E-03 Markov E=    -398.5830080     t=    73554.5
Qu      19846 E=     -394.9494371023 steps=  797 RMS= 0.94692E-03 Markov E=    -398.5829823     t=    73557.3
Qu      19847 E=     -398.5799651896 steps=  616 RMS= 0.90469E-03 Markov E=    -398.5829823     t=    73559.3
Qu      19848 E=     -391.3983758332 steps=  980 RMS= 0.76384E-03 Markov E=    -398.5799652     t=    73562.6
Qu      19849 E=     -398.1906180215 steps=  510 RMS= 0.78145E-03 Markov E=    -398.5799652     t=    73564.2
Qu      19850 E=     -398.1904722604 steps=  412 RMS= 0.78979E-03 Markov E=    -398.1906180     t=    73565.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      19851 E=     -398.1906218985 steps=  542 RMS= 0.65394E-03 Markov E=    -398.1904723     t=    73566.9
Qu      19852 E=     -399.4119322813 steps=  831 RMS= 0.85953E-03 Markov E=    -398.1906219     t=    73569.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   19853  did not converge
Qu      19853 E=  1071510.6243191910 steps= 9808 RMS= 0.12804E-01 Markov E=    -399.4119323     t=    73613.5
Qu      19854 E=     -388.7998316932 steps=  688 RMS= 0.96570E-03 Markov E=    -399.4119323     t=    73615.8
Qu      19855 E=     -392.5172800294 steps=  573 RMS= 0.93450E-03 Markov E=    -399.4119323     t=    73617.6
Qu      19856 E=     -399.4107547666 steps=  622 RMS= 0.88335E-03 Markov E=    -399.4119323     t=    73619.6
WARNING - Quench   19857  did not converge
Qu      19857 E=  1009170.1283496050 steps=10000 RMS=  1.6847     Markov E=    -399.4107548     t=    73662.5
Qu      19858 E=     -391.7668031746 steps=  462 RMS= 0.88524E-03 Markov E=    -399.4107548     t=    73663.8
Qu      19859 E=     -394.1012880049 steps=  918 RMS= 0.80309E-03 Markov E=    -399.4107548     t=    73667.0
Qu      19860 E=     -399.4107254838 steps=  389 RMS= 0.82599E-03 Markov E=    -399.4107548     t=    73668.0
Qu      19861 E=     -395.2485673322 steps=  913 RMS= 0.68260E-03 Markov E=    -399.4107255     t=    73671.2
Qu      19862 E=     -398.5830290381 steps=  861 RMS= 0.57716E-03 Markov E=    -399.4107255     t=    73674.3
Qu      19863 E=     -392.5960530308 steps=  774 RMS= 0.87351E-03 Markov E=    -398.5830290     t=    73677.0
Qu      19864 E=     -394.5785589510 steps= 1248 RMS= 0.92789E-03 Markov E=    -398.5830290     t=    73681.7
Qu      19865 E=     -393.9708272841 steps=  803 RMS= 0.91631E-03 Markov E=    -394.5785590     t=    73684.4
Qu      19866 E=     -389.4909622026 steps=  852 RMS= 0.85831E-03 Markov E=    -393.9708273     t=    73687.3
Qu      19867 E=     -393.9629662720 steps=  382 RMS= 0.89993E-03 Markov E=    -393.9708273     t=    73688.2
Qu      19868 E=     -393.6243145426 steps=  559 RMS= 0.93931E-03 Markov E=    -393.9629663     t=    73690.0
Qu      19869 E=     -384.9955970303 steps=  839 RMS= 0.76345E-03 Markov E=    -393.6243145     t=    73692.9
Qu      19870 E=     -393.6242370051 steps=  574 RMS= 0.82477E-03 Markov E=    -393.6243145     t=    73694.6
Qu      19871 E=     -393.6243467909 steps=  714 RMS= 0.86016E-03 Markov E=    -393.6242370     t=    73697.0
Qu      19872 E=     -393.3123613269 steps=  617 RMS= 0.88816E-03 Markov E=    -393.6243468     t=    73698.9
Qu      19873 E=     -393.3125624921 steps=  895 RMS= 0.71612E-03 Markov E=    -393.3123613     t=    73702.0
Qu      19874 E=     -395.4777253352 steps=  665 RMS= 0.86900E-03 Markov E=    -393.3125625     t=    73704.2
Qu      19875 E=     -402.9582180564 steps=  676 RMS= 0.93968E-03 Markov E=    -395.4777253     t=    73706.4
Qu      19876 E=     -400.6237845301 steps=  668 RMS= 0.96464E-03 Markov E=    -402.9582181     t=    73708.6
Qu      19877 E=     -398.1361861667 steps=  678 RMS= 0.81342E-03 Markov E=    -400.6237845     t=    73710.9
Qu      19878 E=     -394.3192200154 steps=  653 RMS= 0.85854E-03 Markov E=    -400.6237845     t=    73713.0
Qu      19879 E=     -400.6255173074 steps=  505 RMS= 0.71720E-03 Markov E=    -400.6237845     t=    73714.5
Qu      19880 E=     -400.6254927398 steps=  361 RMS= 0.71692E-03 Markov E=    -400.6255173     t=    73715.4
Qu      19881 E=     -400.6254181533 steps=  403 RMS= 0.98780E-03 Markov E=    -400.6254927     t=    73716.5
Qu      19882 E=     -399.8156768581 steps=  937 RMS= 0.98882E-03 Markov E=    -400.6254182     t=    73719.8
Qu      19883 E=     -393.9670176417 steps=  700 RMS= 0.82436E-03 Markov E=    -400.6254182     t=    73722.2
Qu      19884 E=     -394.4000544460 steps= 1004 RMS= 0.68378E-03 Markov E=    -400.6254182     t=    73725.8
Qu      19885 E=     -400.6254536767 steps=  451 RMS= 0.98850E-03 Markov E=    -400.6254182     t=    73727.0
Qu      19886 E=     -400.5595251104 steps=  361 RMS= 0.87617E-03 Markov E=    -400.6254537     t=    73727.9
Qu      19887 E=     -393.9752415673 steps=  747 RMS= 0.77837E-03 Markov E=    -400.5595251     t=    73730.4
Qu      19888 E=     -399.4276583447 steps=  462 RMS= 0.89743E-03 Markov E=    -400.5595251     t=    73731.7
Qu      19889 E=     -400.5595542067 steps=  390 RMS= 0.94567E-03 Markov E=    -400.5595251     t=    73732.8
Qu      19890 E=     -400.0106796241 steps=  662 RMS= 0.94092E-03 Markov E=    -400.5595542     t=    73734.9
Qu      19891 E=     -398.8125117559 steps=  644 RMS= 0.73585E-03 Markov E=    -400.5595542     t=    73737.0
Qu      19892 E=     -400.5595680500 steps=  531 RMS= 0.96161E-03 Markov E=    -400.5595542     t=    73738.6
Qu      19893 E=     -398.1056385633 steps=  483 RMS= 0.75740E-03 Markov E=    -400.5595680     t=    73740.0
Qu      19894 E=     -400.6254919083 steps=  466 RMS= 0.98672E-03 Markov E=    -400.5595680     t=    73741.3
Qu      19895 E=     -393.1423951494 steps=  820 RMS= 0.56714E-03 Markov E=    -400.6254919     t=    73744.1
Qu      19896 E=     -399.2905165210 steps=  606 RMS= 0.77497E-03 Markov E=    -400.6254919     t=    73746.0
Qu      19897 E=     -396.5275190829 steps=  692 RMS= 0.98032E-03 Markov E=    -399.2905165     t=    73748.2
Qu      19898 E=     -395.8761333777 steps=  875 RMS= 0.65046E-03 Markov E=    -396.5275191     t=    73751.3
Qu      19899 E=     -394.9164967680 steps=  439 RMS= 0.92675E-03 Markov E=    -396.5275191     t=    73752.5
Qu      19900 E=     -394.9164545069 steps=  424 RMS= 0.90909E-03 Markov E=    -394.9164968     t=    73753.7
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      19901 E=     -395.6215673298 steps=  660 RMS= 0.68663E-03 Markov E=    -394.9164545     t=    73756.0
Qu      19902 E=     -390.7588987246 steps=  592 RMS= 0.94530E-03 Markov E=    -395.6215673     t=    73757.8
Qu      19903 E=     -394.4842483637 steps=  436 RMS= 0.88204E-03 Markov E=    -395.6215673     t=    73759.1
Qu      19904 E=     -396.3046489523 steps=  670 RMS= 0.94590E-03 Markov E=    -394.4842484     t=    73761.2
Qu      19905 E=     -391.9486481749 steps=  788 RMS= 0.85859E-03 Markov E=    -396.3046490     t=    73764.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   19906  did not converge
Qu      19906 E=     -397.0679071974 steps=  990 RMS= 0.24065     Markov E=    -396.3046490     t=    73767.6
Qu      19907 E=     -396.8848716092 steps=  447 RMS= 0.96911E-03 Markov E=    -397.0679072     t=    73768.8
Qu      19908 E=     -397.1146012365 steps=  646 RMS= 0.75674E-03 Markov E=    -396.8848716     t=    73771.0
Qu      19909 E=     -391.9751307142 steps=  643 RMS= 0.90487E-03 Markov E=    -397.1146012     t=    73773.1
Qu      19910 E=     -397.1146229519 steps=  767 RMS= 0.41422E-03 Markov E=    -397.1146012     t=    73775.8
Qu      19911 E=     -395.0824212716 steps=  478 RMS= 0.97334E-03 Markov E=    -397.1146230     t=    73777.2
Qu      19912 E=     -391.8325358170 steps=  567 RMS= 0.81064E-03 Markov E=    -395.0824213     t=    73778.9
Qu      19913 E=     -387.5562204987 steps=  487 RMS= 0.87895E-03 Markov E=    -395.0824213     t=    73780.3
Qu      19914 E=     -385.5182412413 steps=  481 RMS= 0.82037E-03 Markov E=    -395.0824213     t=    73781.7
Qu      19915 E=     -398.3533710934 steps=  727 RMS= 0.88058E-03 Markov E=    -395.0824213     t=    73784.1
Qu      19916 E=     -387.8062329137 steps=  511 RMS= 0.84066E-03 Markov E=    -398.3533711     t=    73785.7
Qu      19917 E=     -397.8801065406 steps=  577 RMS= 0.86897E-03 Markov E=    -398.3533711     t=    73787.5
Qu      19918 E=     -382.8292984887 steps= 1182 RMS= 0.82726E-03 Markov E=    -398.3533711     t=    73791.7
Qu      19919 E=     -397.8912796835 steps=  813 RMS= 0.78999E-03 Markov E=    -398.3533711     t=    73794.5
Qu      19920 E=     -397.8801085321 steps=  512 RMS= 0.86732E-03 Markov E=    -397.8912797     t=    73796.1
Qu      19921 E=     -397.8801017905 steps=  402 RMS= 0.94757E-03 Markov E=    -397.8801085     t=    73797.2
Qu      19922 E=     -390.6006748145 steps=  637 RMS= 0.86812E-03 Markov E=    -397.8801018     t=    73799.3
Qu      19923 E=     -397.4721339168 steps=  532 RMS= 0.83471E-03 Markov E=    -397.8801018     t=    73801.0
Qu      19924 E=     -391.9367578550 steps=  463 RMS= 0.80628E-03 Markov E=    -397.4721339     t=    73802.3
Qu      19925 E=     -395.5555045271 steps=  749 RMS= 0.84585E-03 Markov E=    -397.4721339     t=    73804.8
Qu      19926 E=     -393.6829882877 steps=  567 RMS= 0.95541E-03 Markov E=    -395.5555045     t=    73806.5
Qu      19927 E=     -395.0277350305 steps=  766 RMS= 0.98908E-03 Markov E=    -395.5555045     t=    73809.2
Qu      19928 E=     -396.2074985122 steps=  573 RMS= 0.73824E-03 Markov E=    -395.0277350     t=    73811.0
Qu      19929 E=     -393.7146607222 steps=  920 RMS= 0.99239E-03 Markov E=    -396.2074985     t=    73814.2
Qu      19930 E=     -393.7188417016 steps=  788 RMS= 0.92279E-03 Markov E=    -396.2074985     t=    73816.9
Qu      19931 E=     -389.1777101452 steps=  589 RMS= 0.97666E-03 Markov E=    -396.2074985     t=    73818.7
Qu      19932 E=     -392.9342402053 steps=  592 RMS= 0.97033E-03 Markov E=    -396.2074985     t=    73820.5
Qu      19933 E=     -393.4717709366 steps=  712 RMS= 0.86319E-03 Markov E=    -396.2074985     t=    73822.9
Qu      19934 E=     -392.9344875827 steps=  639 RMS= 0.89569E-03 Markov E=    -396.2074985     t=    73824.9
Qu      19935 E=     -397.1430145355 steps=  985 RMS= 0.89670E-03 Markov E=    -396.2074985     t=    73828.5
Qu      19936 E=     -391.0823057154 steps=  812 RMS= 0.87355E-03 Markov E=    -397.1430145     t=    73831.1
Qu      19937 E=     -393.3388415241 steps=  626 RMS= 0.93761E-03 Markov E=    -397.1430145     t=    73833.1
Qu      19938 E=     -394.2845256641 steps=  654 RMS= 0.86005E-03 Markov E=    -397.1430145     t=    73835.2
Qu      19939 E=     -397.7248401114 steps=  717 RMS= 0.84631E-03 Markov E=    -397.1430145     t=    73837.6
Qu      19940 E=     -393.7053105739 steps=  712 RMS= 0.96806E-03 Markov E=    -397.7248401     t=    73840.0
Qu      19941 E=     -395.3348329074 steps=  859 RMS= 0.99746E-03 Markov E=    -393.7053106     t=    73843.0
Qu      19942 E=     -397.7154004818 steps=  731 RMS= 0.86541E-03 Markov E=    -395.3348329     t=    73845.4
Qu      19943 E=     -393.4945720136 steps=  653 RMS= 0.93494E-03 Markov E=    -397.7154005     t=    73847.6
Qu      19944 E=     -399.8490050711 steps=  593 RMS= 0.79784E-03 Markov E=    -397.7154005     t=    73849.4
Qu      19945 E=     -390.0271651820 steps=  640 RMS= 0.90475E-03 Markov E=    -399.8490051     t=    73851.5
Qu      19946 E=     -385.4599778845 steps=  741 RMS= 0.92616E-03 Markov E=    -399.8490051     t=    73854.1
Qu      19947 E=     -391.1022421468 steps=  458 RMS= 0.98781E-03 Markov E=    -399.8490051     t=    73855.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   19948  did not converge
Qu      19948 E=     -381.2042588054 steps=  992 RMS= 0.39019E-01 Markov E=    -399.8490051     t=    73859.1
Qu      19949 E=     -386.1701413046 steps=  835 RMS= 0.84204E-03 Markov E=    -399.8490051     t=    73862.1
Qu      19950 E=     -391.0387114600 steps=  744 RMS= 0.76051E-03 Markov E=    -399.8490051     t=    73864.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      19951 E=     -398.5867398916 steps=  430 RMS= 0.97940E-03 Markov E=    -399.8490051     t=    73865.9
Qu      19952 E=     -403.1393997861 steps=  721 RMS= 0.82343E-03 Markov E=    -399.8490051     t=    73868.3
Qu      19953 E=     -390.5687208666 steps=  589 RMS= 0.91080E-03 Markov E=    -403.1393998     t=    73870.2
Qu      19954 E=     -403.4678362231 steps=  542 RMS= 0.94466E-03 Markov E=    -403.1393998     t=    73871.9
Qu      19955 E=     -396.5961662743 steps=  901 RMS= 0.80407E-03 Markov E=    -403.4678362     t=    73875.2
Qu      19956 E=     -403.4678006396 steps=  312 RMS= 0.96178E-03 Markov E=    -403.4678362     t=    73875.9
Qu      19957 E=     -397.7152180354 steps=  802 RMS= 0.70308E-03 Markov E=    -403.4678006     t=    73878.7
Qu      19958 E=     -396.5961386225 steps=  776 RMS= 0.64707E-03 Markov E=    -403.4678006     t=    73881.4
Qu      19959 E=     -376.5641346720 steps=  899 RMS= 0.88462E-03 Markov E=    -403.4678006     t=    73884.5
Qu      19960 E=     -389.6591786724 steps=  885 RMS= 0.92573E-03 Markov E=    -403.4678006     t=    73887.7
Qu      19961 E=     -390.8151835290 steps=  519 RMS= 0.75782E-03 Markov E=    -403.4678006     t=    73889.2
Qu      19962 E=     -380.5881459531 steps=  542 RMS= 0.94879E-03 Markov E=    -403.4678006     t=    73890.8
Qu      19963 E=     -386.6103043745 steps=  839 RMS= 0.95712E-03 Markov E=    -403.4678006     t=    73893.7
WARNING - Quench   19964  did not converge
Qu      19964 E=  1075100.9097610470 steps=10000 RMS=  1.6378     Markov E=    -403.4678006     t=    73936.5
Qu      19965 E=     -388.7764284811 steps=  571 RMS= 0.79607E-03 Markov E=    -403.4678006     t=    73938.3
Qu      19966 E=     -390.8632416659 steps=  694 RMS= 0.85406E-03 Markov E=    -403.4678006     t=    73940.6
Qu      19967 E=     -397.8377853740 steps=  687 RMS= 0.98048E-03 Markov E=    -403.4678006     t=    73942.9
Qu      19968 E=     -393.0375358885 steps=  544 RMS= 0.99901E-03 Markov E=    -403.4678006     t=    73944.7
Qu      19969 E=     -378.5348608932 steps=  852 RMS= 0.81447E-03 Markov E=    -403.4678006     t=    73947.5
Qu      19970 E=     -403.2467830618 steps=  561 RMS= 0.93011E-03 Markov E=    -403.4678006     t=    73949.3
Qu      19971 E=     -390.7364530946 steps=  720 RMS= 0.90610E-03 Markov E=    -403.2467831     t=    73951.7
Qu      19972 E=     -399.7039627513 steps= 1083 RMS= 0.91751E-03 Markov E=    -403.2467831     t=    73955.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   19973  did not converge
Qu      19973 E=     -394.4079647571 steps=  986 RMS= 0.20337     Markov E=    -403.2467831     t=    73959.4
Qu      19974 E=     -389.5403954817 steps=  560 RMS= 0.71213E-03 Markov E=    -403.2467831     t=    73961.1
Qu      19975 E=     -405.9521284196 steps=  590 RMS= 0.92365E-03 Markov E=    -403.2467831     t=    73963.0
Qu      19976 E=     -405.9521338400 steps=  562 RMS= 0.99065E-03 Markov E=    -405.9521284     t=    73964.8
Qu      19977 E=     -398.5411551781 steps=  464 RMS= 0.92978E-03 Markov E=    -405.9521338     t=    73966.2
Qu      19978 E=     -405.0543625873 steps=  738 RMS= 0.96196E-03 Markov E=    -405.9521338     t=    73968.7
Qu      19979 E=     -384.6982810205 steps=  889 RMS= 0.61770E-03 Markov E=    -405.9521338     t=    73971.9
Qu      19980 E=     -400.4080511902 steps=  610 RMS= 0.80431E-03 Markov E=    -405.9521338     t=    73973.8
Qu      19981 E=     -401.6859454308 steps=  739 RMS= 0.58058E-03 Markov E=    -405.9521338     t=    73976.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   19982  did not converge
Qu      19982 E=     -383.3709672593 steps=  983 RMS= 0.83610E-02 Markov E=    -405.9521338     t=    73979.8
Qu      19983 E=     -388.7874619518 steps=  448 RMS= 0.90819E-03 Markov E=    -405.9521338     t=    73981.1
Qu      19984 E=     -380.2048662225 steps=  731 RMS= 0.73884E-03 Markov E=    -405.9521338     t=    73983.6
Qu      19985 E=     -406.2348003627 steps=  834 RMS= 0.98691E-03 Markov E=    -405.9521338     t=    73986.6
Qu      19986 E=     -407.5687999267 steps=  921 RMS= 0.81352E-03 Markov E=    -406.2348004     t=    73989.9
Qu      19987 E=     -406.2347789070 steps=  351 RMS= 0.94887E-03 Markov E=    -407.5687999     t=    73990.8
Qu      19988 E=     -399.6792545302 steps=  701 RMS= 0.81018E-03 Markov E=    -407.5687999     t=    73993.2
Qu      19989 E=     -406.2347992734 steps=  664 RMS= 0.87928E-03 Markov E=    -407.5687999     t=    73995.4
Qu      19990 E=     -403.1399460575 steps=  491 RMS= 0.96717E-03 Markov E=    -406.2347993     t=    73996.9
Qu      19991 E=     -403.1399470524 steps=  390 RMS= 0.87369E-03 Markov E=    -403.1399461     t=    73997.9
Qu      19992 E=     -378.6129376591 steps= 1289 RMS= 0.95240E-03 Markov E=    -403.1399471     t=    74002.3
Qu      19993 E=     -398.2678667192 steps=  905 RMS= 0.94582E-03 Markov E=    -403.1399471     t=    74005.6
Qu      19994 E=     -400.0586642808 steps=  384 RMS= 0.93035E-03 Markov E=    -403.1399471     t=    74006.6
Qu      19995 E=     -386.4964999941 steps=  687 RMS= 0.84457E-03 Markov E=    -403.1399471     t=    74009.0
Qu      19996 E=     -402.9955565024 steps=  461 RMS= 0.57227E-03 Markov E=    -403.1399471     t=    74010.3
Qu      19997 E=     -402.9956880066 steps=  912 RMS= 0.89068E-03 Markov E=    -402.9955565     t=    74013.6
Qu      19998 E=     -393.0681455849 steps=  600 RMS= 0.80325E-03 Markov E=    -402.9956880     t=    74015.5
Qu      19999 E=     -397.1972478154 steps=  655 RMS= 0.91753E-03 Markov E=    -402.9956880     t=    74017.6
Qu      20000 E=     -402.9955377495 steps=  422 RMS= 0.85598E-03 Markov E=    -402.9956880     t=    74018.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      20001 E=     -404.3327513835 steps=  562 RMS= 0.74135E-03 Markov E=    -402.9955377     t=    74020.7
Qu      20002 E=     -404.3327657678 steps=  427 RMS= 0.93256E-03 Markov E=    -404.3327514     t=    74021.9
Qu      20003 E=     -404.3327183611 steps=  868 RMS= 0.62661E-03 Markov E=    -404.3327658     t=    74025.0
Qu      20004 E=     -391.2064657322 steps=  565 RMS= 0.95920E-03 Markov E=    -404.3327184     t=    74026.8
Qu      20005 E=     -402.1924314260 steps=  465 RMS= 0.86515E-03 Markov E=    -404.3327184     t=    74028.2
Qu      20006 E=     -404.3327783343 steps=  947 RMS= 0.90269E-03 Markov E=    -404.3327184     t=    74031.7
Qu      20007 E=     -392.7807797691 steps=  536 RMS= 0.95230E-03 Markov E=    -404.3327783     t=    74033.3
Qu      20008 E=     -404.3327787190 steps=  933 RMS= 0.60649E-03 Markov E=    -404.3327783     t=    74036.7
Qu      20009 E=     -404.3327585701 steps=  400 RMS= 0.92830E-03 Markov E=    -404.3327787     t=    74037.8
Qu      20010 E=     -404.3327816283 steps=  900 RMS= 0.43349E-03 Markov E=    -404.3327586     t=    74041.1
Qu      20011 E=     -405.9521207204 steps=  775 RMS= 0.77368E-03 Markov E=    -404.3327816     t=    74043.8
Qu      20012 E=     -403.5362679934 steps=  585 RMS= 0.81437E-03 Markov E=    -405.9521207     t=    74045.6
Qu      20013 E=     -405.1632972694 steps=  475 RMS= 0.96710E-03 Markov E=    -405.9521207     t=    74047.0
Qu      20014 E=     -405.9523215737 steps=  536 RMS= 0.89518E-03 Markov E=    -405.9521207     t=    74048.7
Qu      20015 E=     -393.3416421698 steps=  527 RMS= 0.96589E-03 Markov E=    -405.9523216     t=    74050.2
Qu      20016 E=     -406.2348116195 steps=  966 RMS= 0.96715E-03 Markov E=    -405.9523216     t=    74053.8
Qu      20017 E=     -393.6150306676 steps=  622 RMS= 0.95589E-03 Markov E=    -406.2348116     t=    74055.8
Qu      20018 E=     -391.0218877904 steps=  751 RMS= 0.69901E-03 Markov E=    -406.2348116     t=    74058.4
Qu      20019 E=     -400.0690859639 steps=  667 RMS= 0.91855E-03 Markov E=    -406.2348116     t=    74060.6
Qu      20020 E=     -395.8113030313 steps=  678 RMS= 0.98606E-03 Markov E=    -406.2348116     t=    74062.8
Qu      20021 E=     -406.2347846438 steps=  467 RMS= 0.98310E-03 Markov E=    -406.2348116     t=    74064.2
Qu      20022 E=     -399.2118425436 steps=  481 RMS= 0.90495E-03 Markov E=    -406.2347846     t=    74065.6
Qu      20023 E=     -384.5588256371 steps=  475 RMS= 0.69344E-03 Markov E=    -406.2347846     t=    74067.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20024  did not converge
Qu      20024 E=     -405.8672166886 steps=  989 RMS= 0.49403     Markov E=    -406.2347846     t=    74070.7
Qu      20025 E=     -397.7201874925 steps=  815 RMS= 0.99278E-03 Markov E=    -405.8672167     t=    74073.6
Qu      20026 E=     2107.8914499147 steps=  634 RMS= 0.77598E-03 Markov E=    -405.8672167     t=    74075.6
Qu      20027 E=     -405.9535507412 steps=  500 RMS= 0.95806E-03 Markov E=    -405.8672167     t=    74077.1
Qu      20028 E=     -392.7318366793 steps=  860 RMS= 0.78003E-03 Markov E=    -405.9535507     t=    74080.0
Qu      20029 E=     -397.7201906531 steps=  558 RMS= 0.78120E-03 Markov E=    -405.9535507     t=    74081.7
Qu      20030 E=     -401.6826537216 steps=  498 RMS= 0.96442E-03 Markov E=    -405.9535507     t=    74083.2
Qu      20031 E=     -405.9521206096 steps=  477 RMS= 0.98057E-03 Markov E=    -405.9535507     t=    74084.6
Qu      20032 E=     -406.2348117312 steps= 1000 RMS= 0.82306E-03 Markov E=    -405.9521206     t=    74088.4
Qu      20033 E=     -388.5070642935 steps=  968 RMS= 0.82070E-03 Markov E=    -406.2348117     t=    74091.9
Qu      20034 E=     -397.9778198948 steps=  577 RMS= 0.84639E-03 Markov E=    -406.2348117     t=    74093.7
Qu      20035 E=     -396.3640454009 steps=  615 RMS= 0.79322E-03 Markov E=    -406.2348117     t=    74095.8
WARNING - Quench   20036  did not converge
Qu      20036 E=  1023426.9466110000 steps=10000 RMS= 0.19749     Markov E=    -406.2348117     t=    74139.8
Qu      20037 E=     -404.9498895234 steps=  778 RMS= 0.77176E-03 Markov E=    -406.2348117     t=    74142.5
Qu      20038 E=     -405.4896730181 steps=  751 RMS= 0.86105E-03 Markov E=    -406.2348117     t=    74145.1
Qu      20039 E=     -396.9715865847 steps=  828 RMS= 0.59920E-03 Markov E=    -405.4896730     t=    74148.1
Qu      20040 E=     -400.0653158906 steps=  901 RMS= 0.72444E-03 Markov E=    -405.4896730     t=    74151.3
Qu      20041 E=     -396.9577211592 steps=  842 RMS= 0.88352E-03 Markov E=    -405.4896730     t=    74154.3
Qu      20042 E=     -401.0080070054 steps=  794 RMS= 0.76142E-03 Markov E=    -405.4896730     t=    74157.1
Qu      20043 E=     -405.4896949639 steps=  332 RMS= 0.96428E-03 Markov E=    -405.4896730     t=    74158.0
Qu      20044 E=     -405.4897277616 steps=  443 RMS= 0.85505E-03 Markov E=    -405.4896950     t=    74159.3
Qu      20045 E=     -391.3296349424 steps=  786 RMS= 0.97124E-03 Markov E=    -405.4897278     t=    74162.0
Qu      20046 E=     -391.2487622420 steps=  561 RMS= 0.88513E-03 Markov E=    -405.4897278     t=    74163.8
Qu      20047 E=     -396.9646900846 steps=  626 RMS= 0.99188E-03 Markov E=    -405.4897278     t=    74165.7
Qu      20048 E=     -404.2611626119 steps=  349 RMS= 0.81632E-03 Markov E=    -405.4897278     t=    74166.6
Qu      20049 E=     -405.4897345344 steps=  546 RMS= 0.88113E-03 Markov E=    -405.4897278     t=    74168.3
Qu      20050 E=     -405.4897260822 steps=  648 RMS= 0.75569E-03 Markov E=    -405.4897345     t=    74170.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      20051 E=     -394.5027560095 steps=  764 RMS= 0.87613E-03 Markov E=    -405.4897261     t=    74173.1
Qu      20052 E=     -391.7767034827 steps=  688 RMS= 0.69443E-03 Markov E=    -405.4897261     t=    74175.4
Qu      20053 E=     -392.6027926993 steps=  827 RMS= 0.91310E-03 Markov E=    -405.4897261     t=    74178.2
Qu      20054 E=     -394.2205042639 steps=  839 RMS= 0.63302E-03 Markov E=    -405.4897261     t=    74181.3
Qu      20055 E=     -399.2953153900 steps=  792 RMS= 0.59341E-03 Markov E=    -405.4897261     t=    74184.1
Qu      20056 E=     -404.1764313059 steps=  681 RMS= 0.83064E-03 Markov E=    -405.4897261     t=    74186.4
Qu      20057 E=     -401.9130291307 steps=  847 RMS= 0.88558E-03 Markov E=    -405.4897261     t=    74189.3
Qu      20058 E=     -401.2495992638 steps=  809 RMS= 0.96552E-03 Markov E=    -405.4897261     t=    74192.1
Qu      20059 E=     -392.9360483271 steps=  428 RMS= 0.82205E-03 Markov E=    -401.2495993     t=    74193.3
Qu      20060 E=     -397.8536987928 steps=  675 RMS= 0.95486E-03 Markov E=    -401.2495993     t=    74195.6
Qu      20061 E=     -384.9500155629 steps=  479 RMS= 0.96985E-03 Markov E=    -397.8536988     t=    74196.9
Qu      20062 E=     -400.0890781282 steps=  669 RMS= 0.89290E-03 Markov E=    -397.8536988     t=    74199.2
Qu      20063 E=     -396.6335847279 steps=  652 RMS= 0.90127E-03 Markov E=    -400.0890781     t=    74201.4
Qu      20064 E=     -395.6560159288 steps=  851 RMS= 0.90727E-03 Markov E=    -396.6335847     t=    74204.2
Qu      20065 E=     -396.4594125538 steps=  452 RMS= 0.63374E-03 Markov E=    -396.6335847     t=    74205.6
Qu      20066 E=     -385.5848747533 steps=  892 RMS= 0.81580E-03 Markov E=    -396.4594126     t=    74208.6
Qu      20067 E=     -396.5610802243 steps=  416 RMS= 0.96043E-03 Markov E=    -396.4594126     t=    74209.8
Qu      20068 E=     -397.1652383786 steps=  610 RMS= 0.98643E-03 Markov E=    -396.5610802     t=    74211.8
Qu      20069 E=     -393.0430787533 steps=  653 RMS= 0.85492E-03 Markov E=    -397.1652384     t=    74213.9
Qu      20070 E=     -387.2769456028 steps=  562 RMS= 0.85598E-03 Markov E=    -397.1652384     t=    74215.6
Qu      20071 E=     -387.8103616962 steps=  939 RMS= 0.90766E-03 Markov E=    -397.1652384     t=    74218.9
Qu      20072 E=     -394.4553276722 steps=  453 RMS= 0.97576E-03 Markov E=    -397.1652384     t=    74220.2
Qu      20073 E=     -397.1652342071 steps=  533 RMS= 0.97203E-03 Markov E=    -397.1652384     t=    74221.8
Qu      20074 E=     -395.6287087508 steps=  752 RMS= 0.98325E-03 Markov E=    -397.1652342     t=    74224.5
Qu      20075 E=     -396.7060121894 steps=  457 RMS= 0.94706E-03 Markov E=    -397.1652342     t=    74225.8
Qu      20076 E=     -379.1801408582 steps=  799 RMS= 0.99556E-03 Markov E=    -396.7060122     t=    74228.5
Qu      20077 E=     -386.0351559948 steps=  761 RMS= 0.73971E-03 Markov E=    -396.7060122     t=    74231.0
Qu      20078 E=     -396.8672808080 steps=  789 RMS= 0.88937E-03 Markov E=    -396.7060122     t=    74233.9
Qu      20079 E=     -395.8909434145 steps=  584 RMS= 0.93838E-03 Markov E=    -396.8672808     t=    74235.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20080  did not converge
Qu      20080 E=   389361.1031251178 steps= 8690 RMS= 0.58868E-02 Markov E=    -395.8909434     t=    74274.4
Qu      20081 E=     -392.6943634824 steps=  676 RMS= 0.96489E-03 Markov E=    -395.8909434     t=    74276.6
Qu      20082 E=     -392.6955244406 steps=  741 RMS= 0.75398E-03 Markov E=    -392.6943635     t=    74279.2
Qu      20083 E=     -397.3406348537 steps=  669 RMS= 0.97623E-03 Markov E=    -392.6955244     t=    74281.5
Qu      20084 E=     -390.0966420095 steps=  517 RMS= 0.85763E-03 Markov E=    -397.3406349     t=    74283.1
Qu      20085 E=     -400.6734193401 steps=  812 RMS= 0.89820E-03 Markov E=    -397.3406349     t=    74286.0
Qu      20086 E=     -389.8671281046 steps=  769 RMS= 0.84301E-03 Markov E=    -400.6734193     t=    74288.7
Qu      20087 E=     -394.2587956331 steps=  573 RMS= 0.74003E-03 Markov E=    -400.6734193     t=    74290.5
Qu      20088 E=     -403.0298188076 steps=  388 RMS= 0.78604E-03 Markov E=    -400.6734193     t=    74291.6
Qu      20089 E=     -383.7141091447 steps=  738 RMS= 0.89966E-03 Markov E=    -403.0298188     t=    74294.2
Qu      20090 E=     -396.9962849143 steps=  590 RMS= 0.98319E-03 Markov E=    -403.0298188     t=    74296.2
Qu      20091 E=     -396.0635376467 steps=  478 RMS= 0.91793E-03 Markov E=    -403.0298188     t=    74297.6
Qu      20092 E=     -389.0913861536 steps=  665 RMS= 0.91038E-03 Markov E=    -403.0298188     t=    74299.8
Qu      20093 E=     -383.5067279703 steps=  867 RMS= 0.96693E-03 Markov E=    -403.0298188     t=    74302.8
Qu      20094 E=     -390.3334830187 steps=  624 RMS= 0.99855E-03 Markov E=    -403.0298188     t=    74304.8
Qu      20095 E=     -385.8050868949 steps=  816 RMS= 0.70239E-03 Markov E=    -403.0298188     t=    74307.8
WARNING - Quench   20096  did not converge
Qu      20096 E=  1075106.4712463460 steps=10000 RMS= 0.28173     Markov E=    -403.0298188     t=    74351.6
Qu      20097 E=     -377.4016267697 steps=  663 RMS= 0.95506E-03 Markov E=    -403.0298188     t=    74353.9
Qu      20098 E=     -394.0340616534 steps=  392 RMS= 0.90620E-03 Markov E=    -403.0298188     t=    74354.9
Qu      20099 E=     -377.6959749938 steps=  732 RMS= 0.94011E-03 Markov E=    -403.0298188     t=    74357.3
Qu      20100 E=     -392.6149159119 steps=  475 RMS= 0.99071E-03 Markov E=    -403.0298188     t=    74358.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      20101 E=     -386.5309211985 steps=  926 RMS= 0.77981E-03 Markov E=    -403.0298188     t=    74362.0
Qu      20102 E=     -391.6892250214 steps=  705 RMS= 0.99857E-03 Markov E=    -403.0298188     t=    74364.5
Qu      20103 E=     -391.1302600628 steps=  628 RMS= 0.81691E-03 Markov E=    -403.0298188     t=    74366.5
Qu      20104 E=     -405.2295788396 steps=  628 RMS= 0.98372E-03 Markov E=    -403.0298188     t=    74368.6
Qu      20105 E=     -385.6432466967 steps=  655 RMS= 0.82459E-03 Markov E=    -405.2295788     t=    74370.8
Qu      20106 E=     -380.3260290496 steps=  900 RMS= 0.63420E-03 Markov E=    -405.2295788     t=    74374.0
Qu      20107 E=     -391.4907824618 steps=  718 RMS= 0.84182E-03 Markov E=    -405.2295788     t=    74376.5
WARNING - Quench   20108  did not converge
Qu      20108 E=  4595362.1443299320 steps=10000 RMS= 0.21064     Markov E=    -405.2295788     t=    74421.3
Qu      20109 E=     -404.7387525831 steps=  805 RMS= 0.90293E-03 Markov E=    -405.2295788     t=    74424.2
Qu      20110 E=     -386.3110498781 steps=  967 RMS= 0.69765E-03 Markov E=    -405.2295788     t=    74427.8
Qu      20111 E=     -405.2295941910 steps=  743 RMS= 0.96623E-03 Markov E=    -405.2295788     t=    74430.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20112  did not converge
Qu      20112 E=     -391.9980508658 steps=  988 RMS= 0.22967     Markov E=    -405.2295942     t=    74434.1
Qu      20113 E=     -401.6383676752 steps=  776 RMS= 0.82585E-03 Markov E=    -405.2295942     t=    74436.9
Qu      20114 E=     -398.1594712021 steps=  651 RMS= 0.92942E-03 Markov E=    -405.2295942     t=    74439.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20115  did not converge
Qu      20115 E=     -405.2547931339 steps=  989 RMS= 0.28272E-01 Markov E=    -405.2295942     t=    74443.0
Qu      20116 E=     -405.2295680625 steps=  492 RMS= 0.94371E-03 Markov E=    -405.2547931     t=    74444.5
Qu      20117 E=     -399.0724001252 steps=  603 RMS= 0.92683E-03 Markov E=    -405.2295681     t=    74446.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20118  did not converge
Qu      20118 E=  1033322.2116770680 steps= 9549 RMS= 0.24310E-01 Markov E=    -405.2295681     t=    74490.3
Qu      20119 E=     -380.8991432292 steps=  489 RMS= 0.89437E-03 Markov E=    -405.2295681     t=    74491.8
Qu      20120 E=     -390.0486018647 steps=  484 RMS= 0.85667E-03 Markov E=    -405.2295681     t=    74493.2
Qu      20121 E=     -397.3154767319 steps=  643 RMS= 0.78995E-03 Markov E=    -405.2295681     t=    74495.4
Qu      20122 E=     -405.2295747976 steps=  753 RMS= 0.83929E-03 Markov E=    -405.2295681     t=    74498.0
Qu      20123 E=     -383.5615135118 steps=  842 RMS= 0.75871E-03 Markov E=    -405.2295748     t=    74500.8
Qu      20124 E=     -385.0587087132 steps=  672 RMS= 0.99202E-03 Markov E=    -405.2295748     t=    74503.0
Qu      20125 E=     -396.1877486995 steps=  397 RMS= 0.97534E-03 Markov E=    -405.2295748     t=    74504.0
Qu      20126 E=     -395.7858517957 steps=  651 RMS= 0.79728E-03 Markov E=    -405.2295748     t=    74506.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20127  did not converge
Qu      20127 E=  1050546.2341658310 steps= 7772 RMS= 0.57700E-01 Markov E=    -405.2295748     t=    74542.2
Qu      20128 E=     -392.0335381032 steps=  938 RMS= 0.84638E-03 Markov E=    -405.2295748     t=    74545.6
Qu      20129 E=     -396.9999681983 steps=  483 RMS= 0.64262E-03 Markov E=    -405.2295748     t=    74547.0
Qu      20130 E=     -404.1959079392 steps=  666 RMS= 0.95949E-03 Markov E=    -405.2295748     t=    74549.3
Qu      20131 E=     -405.2295947095 steps=  817 RMS= 0.63521E-03 Markov E=    -405.2295748     t=    74552.2
Qu      20132 E=     -391.1990261875 steps=  902 RMS= 0.41815E-03 Markov E=    -405.2295947     t=    74555.5
Qu      20133 E=     -395.5345427206 steps=  756 RMS= 0.83545E-03 Markov E=    -405.2295947     t=    74558.1
Qu      20134 E=     -391.7894133312 steps=  454 RMS= 0.70527E-03 Markov E=    -405.2295947     t=    74559.4
Qu      20135 E=     -391.9020795810 steps=  482 RMS= 0.94293E-03 Markov E=    -405.2295947     t=    74560.9
Qu      20136 E=     -397.5574831113 steps=  502 RMS= 0.88148E-03 Markov E=    -405.2295947     t=    74562.4
Qu      20137 E=     -391.6846432015 steps=  633 RMS= 0.89914E-03 Markov E=    -405.2295947     t=    74564.5
Qu      20138 E=     -387.7761078469 steps=  617 RMS= 0.92171E-03 Markov E=    -405.2295947     t=    74566.5
Qu      20139 E=     -384.6645385899 steps=  681 RMS= 0.76011E-03 Markov E=    -405.2295947     t=    74568.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20140  did not converge
Qu      20140 E=     -400.6271633226 steps=  990 RMS= 0.11126     Markov E=    -405.2295947     t=    74572.4
Qu      20141 E=     -397.0536206194 steps=  649 RMS= 0.87355E-03 Markov E=    -405.2295947     t=    74574.7
Qu      20142 E=     -394.6205468300 steps=  514 RMS= 0.97956E-03 Markov E=    -405.2295947     t=    74576.2
Qu      20143 E=     -390.5627082266 steps=  404 RMS= 0.87416E-03 Markov E=    -405.2295947     t=    74577.3
Qu      20144 E=     -394.9936757147 steps=  545 RMS= 0.71541E-03 Markov E=    -405.2295947     t=    74579.0
Qu      20145 E=     -405.2295821518 steps=  665 RMS= 0.76288E-03 Markov E=    -405.2295947     t=    74581.3
Qu      20146 E=     -405.2295533672 steps=  394 RMS= 0.99796E-03 Markov E=    -405.2295822     t=    74582.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20147  did not converge
Qu      20147 E=     -400.3533812379 steps=  986 RMS= 0.22548     Markov E=    -405.2295534     t=    74586.0
Qu      20148 E=     -402.4882847667 steps=  461 RMS= 0.62995E-03 Markov E=    -400.3533812     t=    74587.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20149  did not converge
Qu      20149 E=     -398.8343658352 steps=  989 RMS= 0.33849     Markov E=    -402.4882848     t=    74591.2
Qu      20150 E=     -399.9238141850 steps=  424 RMS= 0.99781E-03 Markov E=    -402.4882848     t=    74592.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      20151 E=     -388.7522604947 steps=  976 RMS= 0.64108E-03 Markov E=    -399.9238142     t=    74595.9
Qu      20152 E=     -404.0102443413 steps=  608 RMS= 0.77411E-03 Markov E=    -399.9238142     t=    74597.9
WARNING - Quench   20153  did not converge
Qu      20153 E=  1071500.1916571800 steps=10000 RMS=  1.6076     Markov E=    -404.0102443     t=    74642.0
Qu      20154 E=     -401.7176526027 steps=  452 RMS= 0.76853E-03 Markov E=    -404.0102443     t=    74643.3
Qu      20155 E=     -395.3359914503 steps=  534 RMS= 0.99995E-03 Markov E=    -404.0102443     t=    74645.0
Qu      20156 E=     -388.6379093752 steps=  723 RMS= 0.57213E-03 Markov E=    -404.0102443     t=    74647.5
Qu      20157 E=     -400.2942581284 steps=  463 RMS= 0.92264E-03 Markov E=    -404.0102443     t=    74648.8
Qu      20158 E=     -400.7101442284 steps=  817 RMS= 0.98861E-03 Markov E=    -404.0102443     t=    74651.7
Qu      20159 E=     -390.3277094536 steps=  876 RMS= 0.65717E-03 Markov E=    -404.0102443     t=    74654.7
Qu      20160 E=     -391.5047721000 steps=  653 RMS= 0.95038E-03 Markov E=    -404.0102443     t=    74657.0
Qu      20161 E=     -403.2791976587 steps=  456 RMS= 0.97115E-03 Markov E=    -404.0102443     t=    74658.3
Qu      20162 E=     -388.7828324028 steps=  713 RMS= 0.96441E-03 Markov E=    -404.0102443     t=    74660.8
Qu      20163 E=     -398.0277949989 steps=  567 RMS= 0.90486E-03 Markov E=    -404.0102443     t=    74662.6
Qu      20164 E=     -390.9036626937 steps=  748 RMS= 0.91131E-03 Markov E=    -404.0102443     t=    74665.0
Qu      20165 E=     -401.8375569075 steps=  331 RMS= 0.95146E-03 Markov E=    -404.0102443     t=    74665.8
Qu      20166 E=     -395.0548701860 steps=  952 RMS= 0.88819E-03 Markov E=    -404.0102443     t=    74669.3
Qu      20167 E=     -391.6026910259 steps=  447 RMS= 0.88392E-03 Markov E=    -404.0102443     t=    74670.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20168  did not converge
Qu      20168 E=     -404.0526874175 steps=  989 RMS= 0.20454E-01 Markov E=    -404.0102443     t=    74674.4
Qu      20169 E=     -378.7203437240 steps=  648 RMS= 0.92430E-03 Markov E=    -404.0526874     t=    74676.5
Qu      20170 E=     -382.7814519323 steps=  591 RMS= 0.97713E-03 Markov E=    -404.0526874     t=    74678.3
Qu      20171 E=     -403.2480576922 steps=  538 RMS= 0.98508E-03 Markov E=    -404.0526874     t=    74679.9
Qu      20172 E=     -403.2481122428 steps=  653 RMS= 0.60930E-03 Markov E=    -403.2480577     t=    74682.1
Qu      20173 E=     -396.1046683596 steps=  752 RMS= 0.84409E-03 Markov E=    -403.2481122     t=    74684.8
Qu      20174 E=     -392.5677072607 steps=  820 RMS= 0.68991E-03 Markov E=    -403.2481122     t=    74687.7
Qu      20175 E=     -390.8947877606 steps=  450 RMS= 0.88387E-03 Markov E=    -403.2481122     t=    74689.0
Qu      20176 E=     -391.5935004065 steps=  616 RMS= 0.92643E-03 Markov E=    -403.2481122     t=    74691.0
Qu      20177 E=     -389.2523812734 steps=  758 RMS= 0.94638E-03 Markov E=    -403.2481122     t=    74693.5
Qu      20178 E=     -388.7280836234 steps=  765 RMS= 0.87527E-03 Markov E=    -403.2481122     t=    74696.1
Qu      20179 E=     -403.2480839454 steps=  355 RMS= 0.89071E-03 Markov E=    -403.2481122     t=    74697.1
Qu      20180 E=     -393.6624263248 steps=  677 RMS= 0.69659E-03 Markov E=    -403.2480839     t=    74699.4
Qu      20181 E=     -397.3363507703 steps=  518 RMS= 0.81901E-03 Markov E=    -403.2480839     t=    74701.0
Qu      20182 E=     -380.9430895341 steps= 1115 RMS= 0.99119E-03 Markov E=    -403.2480839     t=    74704.9
Qu      20183 E=     -393.7051649162 steps=  396 RMS= 0.98000E-03 Markov E=    -403.2480839     t=    74705.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20184  did not converge
Qu      20184 E=     -387.9089121328 steps=  988 RMS= 0.88654E-01 Markov E=    -403.2480839     t=    74709.4
Qu      20185 E=     -388.7105079069 steps=  535 RMS= 0.78530E-03 Markov E=    -403.2480839     t=    74711.1
Qu      20186 E=     -384.4003183482 steps=  623 RMS= 0.83002E-03 Markov E=    -403.2480839     t=    74713.1
Qu      20187 E=     3311.6250948199 steps=  924 RMS= 0.93004E-03 Markov E=    -403.2480839     t=    74716.5
Qu      20188 E=     -403.2481236992 steps=  880 RMS= 0.58088E-03 Markov E=    -403.2480839     t=    74719.8
Qu      20189 E=     -379.1374515521 steps=  610 RMS= 0.97139E-03 Markov E=    -403.2481237     t=    74721.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20190  did not converge
Qu      20190 E=     -403.0857263424 steps=  992 RMS= 0.15573     Markov E=    -403.2481237     t=    74725.2
Qu      20191 E=     -387.2160412459 steps=  791 RMS= 0.81762E-03 Markov E=    -403.0857263     t=    74728.1
Qu      20192 E=     2947.9405462095 steps=  454 RMS= 0.95264E-03 Markov E=    -403.0857263     t=    74729.4
Qu      20193 E=     -393.6410587426 steps=  605 RMS= 0.86571E-03 Markov E=    -403.0857263     t=    74731.4
Qu      20194 E=     -404.0102421447 steps=  703 RMS= 0.80787E-03 Markov E=    -403.0857263     t=    74733.8
Qu      20195 E=     -392.3698461258 steps=  579 RMS= 0.92079E-03 Markov E=    -404.0102421     t=    74735.7
Qu      20196 E=     -392.6289958633 steps=  631 RMS= 0.83852E-03 Markov E=    -404.0102421     t=    74737.8
Qu      20197 E=     -391.3155347948 steps=  529 RMS= 0.82713E-03 Markov E=    -404.0102421     t=    74739.4
Qu      20198 E=     -392.2652363679 steps=  425 RMS= 0.86786E-03 Markov E=    -404.0102421     t=    74740.6
Qu      20199 E=     -393.1127668605 steps=  856 RMS= 0.67625E-03 Markov E=    -404.0102421     t=    74743.5
Qu      20200 E=     -392.6697964261 steps=  513 RMS= 0.97464E-03 Markov E=    -404.0102421     t=    74745.1
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      20201 E=     -395.9026308779 steps=  444 RMS= 0.68926E-03 Markov E=    -404.0102421     t=    74746.4
Qu      20202 E=     -385.8739164964 steps=  729 RMS= 0.69243E-03 Markov E=    -404.0102421     t=    74748.9
Qu      20203 E=     -392.8976379554 steps=  542 RMS= 0.96879E-03 Markov E=    -404.0102421     t=    74750.6
Qu      20204 E=     -395.4840941427 steps=  488 RMS= 0.94307E-03 Markov E=    -404.0102421     t=    74752.0
Qu      20205 E=     -404.0102254010 steps=  444 RMS= 0.94180E-03 Markov E=    -404.0102421     t=    74753.3
Qu      20206 E=     -404.0102076536 steps=  457 RMS= 0.97375E-03 Markov E=    -404.0102254     t=    74754.7
Qu      20207 E=     -403.2446984049 steps=  479 RMS= 0.89949E-03 Markov E=    -404.0102077     t=    74756.1
Qu      20208 E=     -395.3035542834 steps=  334 RMS= 0.89739E-03 Markov E=    -404.0102077     t=    74757.0
Qu      20209 E=     -404.0104353786 steps=  549 RMS= 0.81561E-03 Markov E=    -404.0102077     t=    74758.7
Qu      20210 E=     -404.0102171919 steps=  370 RMS= 0.98842E-03 Markov E=    -404.0104354     t=    74759.7
Qu      20211 E=     -404.0102476011 steps= 1064 RMS= 0.58126E-03 Markov E=    -404.0102172     t=    74763.7
Qu      20212 E=     -388.3905595275 steps=  647 RMS= 0.62434E-03 Markov E=    -404.0102476     t=    74765.8
Qu      20213 E=     -389.7018803021 steps=  759 RMS= 0.92951E-03 Markov E=    -404.0102476     t=    74768.3
Qu      20214 E=     -395.4840634156 steps=  746 RMS= 0.95642E-03 Markov E=    -404.0102476     t=    74770.9
WARNING - Quench   20215  did not converge
Qu      20215 E=  2404331.0861657260 steps=10000 RMS= 0.65560     Markov E=    -404.0102476     t=    74814.5
Qu      20216 E=     -404.0102415005 steps=  477 RMS= 0.99728E-03 Markov E=    -404.0102476     t=    74815.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20217  did not converge
Qu      20217 E=     -404.5153306754 steps=  990 RMS= 0.65433E-01 Markov E=    -404.0102415     t=    74819.6
Qu      20218 E=     -384.7486179110 steps=  772 RMS= 0.57098E-03 Markov E=    -404.5153307     t=    74822.3
Qu      20219 E=     -395.4034768091 steps=  471 RMS= 0.83832E-03 Markov E=    -404.5153307     t=    74823.7
Qu      20220 E=     -404.0102365371 steps=  555 RMS= 0.61230E-03 Markov E=    -404.5153307     t=    74825.5
Qu      20221 E=     -404.3711066844 steps=  955 RMS= 0.75972E-03 Markov E=    -404.5153307     t=    74829.0
Qu      20222 E=     -387.1874240059 steps=  920 RMS= 0.95319E-03 Markov E=    -404.3711067     t=    74832.2
Qu      20223 E=     -384.3315914724 steps=  666 RMS= 0.95526E-03 Markov E=    -404.3711067     t=    74834.5
Qu      20224 E=     2985.2065078378 steps=  908 RMS= 0.98271E-03 Markov E=    -404.3711067     t=    74837.8
Qu      20225 E=     -370.5597002423 steps=  585 RMS= 0.97310E-03 Markov E=    -404.3711067     t=    74839.6
Qu      20226 E=     -385.9251354861 steps=  596 RMS= 0.93465E-03 Markov E=    -404.3711067     t=    74841.4
Qu      20227 E=     -395.4841227735 steps=  566 RMS= 0.79575E-03 Markov E=    -404.3711067     t=    74843.2
Qu      20228 E=     -404.3962409964 steps=  390 RMS= 0.94681E-03 Markov E=    -404.3711067     t=    74844.3
Qu      20229 E=     -393.9628063634 steps=  799 RMS= 0.96403E-03 Markov E=    -404.3962410     t=    74847.1
Qu      20230 E=     -387.7372067155 steps=  530 RMS= 0.72055E-03 Markov E=    -404.3962410     t=    74848.8
Qu      20231 E=     -386.6858995195 steps=  477 RMS= 0.99013E-03 Markov E=    -404.3962410     t=    74850.1
Qu      20232 E=     -394.7743046464 steps=  491 RMS= 0.98155E-03 Markov E=    -404.3962410     t=    74851.6
Qu      20233 E=     -387.8526914195 steps=  431 RMS= 0.97760E-03 Markov E=    -404.3962410     t=    74852.8
Qu      20234 E=     -397.4444562644 steps=  894 RMS= 0.78796E-03 Markov E=    -404.3962410     t=    74856.0
Qu      20235 E=     -404.3288571579 steps=  850 RMS= 0.88423E-03 Markov E=    -404.3962410     t=    74859.1
Qu      20236 E=     -392.6516024919 steps=  592 RMS= 0.80888E-03 Markov E=    -404.3288572     t=    74860.9
Qu      20237 E=     -402.2356118489 steps=  482 RMS= 0.94435E-03 Markov E=    -404.3288572     t=    74862.3
Qu      20238 E=     -397.6087545685 steps=  558 RMS= 0.86973E-03 Markov E=    -404.3288572     t=    74864.0
Qu      20239 E=     -399.6953837821 steps=  916 RMS= 0.66867E-03 Markov E=    -404.3288572     t=    74867.4
Qu      20240 E=     -394.6216871621 steps=  747 RMS= 0.82173E-03 Markov E=    -404.3288572     t=    74870.0
Qu      20241 E=     -402.2501670785 steps=  587 RMS= 0.87380E-03 Markov E=    -404.3288572     t=    74871.9
Qu      20242 E=     -402.2501672635 steps=  500 RMS= 0.90241E-03 Markov E=    -402.2501671     t=    74873.4
Qu      20243 E=     -392.2510362613 steps=  819 RMS= 0.64584E-03 Markov E=    -402.2501673     t=    74876.2
Qu      20244 E=     -396.1412315736 steps=  537 RMS= 0.93919E-03 Markov E=    -402.2501673     t=    74877.9
Qu      20245 E=     -388.2630079002 steps=  728 RMS= 0.98099E-03 Markov E=    -402.2501673     t=    74880.3
Qu      20246 E=     -397.6087558796 steps=  708 RMS= 0.98793E-03 Markov E=    -402.2501673     t=    74882.6
Qu      20247 E=     -395.6686884918 steps=  513 RMS= 0.94327E-03 Markov E=    -402.2501673     t=    74884.2
Qu      20248 E=     -399.3297849122 steps=  733 RMS= 0.88350E-03 Markov E=    -402.2501673     t=    74886.7
Qu      20249 E=     -396.5416686827 steps=  665 RMS= 0.84508E-03 Markov E=    -402.2501673     t=    74888.8
Qu      20250 E=     -396.7707870060 steps=  417 RMS= 0.81496E-03 Markov E=    -402.2501673     t=    74890.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      20251 E=     -399.4270540981 steps=  975 RMS= 0.82054E-03 Markov E=    -402.2501673     t=    74893.5
Qu      20252 E=     -402.2356319137 steps=  440 RMS= 0.88750E-03 Markov E=    -402.2501673     t=    74894.8
WARNING - Quench   20253  did not converge
Qu      20253 E=  4595366.1640973130 steps=10000 RMS=  5.3660     Markov E=    -402.2356319     t=    74939.5
Qu      20254 E=     -402.2501556282 steps=  760 RMS= 0.56559E-03 Markov E=    -402.2356319     t=    74942.2
Qu      20255 E=     -388.1836651049 steps=  804 RMS= 0.61791E-03 Markov E=    -402.2501556     t=    74944.7
Qu      20256 E=     -394.7021533481 steps= 1230 RMS= 0.92946E-03 Markov E=    -402.2501556     t=    74949.3
Qu      20257 E=   147360.4156253394 steps= 4690 RMS= 0.99462E-03 Markov E=    -402.2501556     t=    74969.5
Qu      20258 E=     -402.2501551350 steps=  333 RMS= 0.93661E-03 Markov E=    -402.2501556     t=    74970.4
Qu      20259 E=     -400.7413247873 steps=  784 RMS= 0.93577E-03 Markov E=    -402.2501551     t=    74973.6
Qu      20260 E=     -400.8605366977 steps=  796 RMS= 0.92347E-03 Markov E=    -400.7413248     t=    74976.8
Qu      20261 E=     -402.2501476207 steps=  449 RMS= 0.99607E-03 Markov E=    -400.8605367     t=    74978.3
Qu      20262 E=     -402.2356448728 steps=  552 RMS= 0.88700E-03 Markov E=    -402.2501476     t=    74980.3
Qu      20263 E=     -399.3294449202 steps=  521 RMS= 0.93713E-03 Markov E=    -402.2356449     t=    74982.0
Qu      20264 E=     -396.8485312961 steps=  390 RMS= 0.91243E-03 Markov E=    -399.3294449     t=    74983.2
Qu      20265 E=     -401.8073116693 steps=  732 RMS= 0.72662E-03 Markov E=    -396.8485313     t=    74986.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20266  did not converge
Qu      20266 E=     -397.7117354881 steps=  994 RMS= 0.16150E-01 Markov E=    -401.8073117     t=    74990.4
Qu      20267 E=     -397.6988899065 steps=  895 RMS= 0.76719E-03 Markov E=    -401.8073117     t=    74994.2
Qu      20268 E=     -398.6932138264 steps=  502 RMS= 0.75345E-03 Markov E=    -401.8073117     t=    74995.9
Qu      20269 E=     -396.6201301742 steps=  509 RMS= 0.82620E-03 Markov E=    -401.8073117     t=    74997.6
Qu      20270 E=     -398.9326067197 steps=  751 RMS= 0.82270E-03 Markov E=    -401.8073117     t=    75000.6
Qu      20271 E=     -396.6332041750 steps=  645 RMS= 0.98108E-03 Markov E=    -401.8073117     t=    75003.0
Qu      20272 E=     -390.1709171057 steps=  504 RMS= 0.95949E-03 Markov E=    -401.8073117     t=    75004.7
Qu      20273 E=     -396.4245814916 steps=  450 RMS= 0.97576E-03 Markov E=    -401.8073117     t=    75006.1
Qu      20274 E=     -388.6514844015 steps=  694 RMS= 0.92193E-03 Markov E=    -401.8073117     t=    75008.7
Qu      20275 E=     -396.9453460283 steps=  605 RMS= 0.88759E-03 Markov E=    -401.8073117     t=    75010.9
Qu      20276 E=     -395.6037946789 steps=  546 RMS= 0.74246E-03 Markov E=    -401.8073117     t=    75012.9
Qu      20277 E=     -396.5416581634 steps=  767 RMS= 0.87580E-03 Markov E=    -401.8073117     t=    75015.9
Qu      20278 E=     -400.7685128305 steps=  471 RMS= 0.69891E-03 Markov E=    -401.8073117     t=    75017.5
Qu      20279 E=     -394.7794795676 steps=  670 RMS= 0.91158E-03 Markov E=    -401.8073117     t=    75020.1
Qu      20280 E=     -399.3294116425 steps=  491 RMS= 0.97658E-03 Markov E=    -401.8073117     t=    75021.6
Qu      20281 E=     -397.7786068050 steps=  434 RMS= 0.91499E-03 Markov E=    -401.8073117     t=    75023.0
Qu      20282 E=     -396.6332158974 steps=  682 RMS= 0.91783E-03 Markov E=    -401.8073117     t=    75025.7
Qu      20283 E=     -394.9024873752 steps=  866 RMS= 0.84695E-03 Markov E=    -401.8073117     t=    75029.2
Qu      20284 E=     -395.7564401252 steps=  683 RMS= 0.97889E-03 Markov E=    -401.8073117     t=    75031.9
Qu      20285 E=     -395.0104493615 steps=  622 RMS= 0.81354E-03 Markov E=    -401.8073117     t=    75034.2
Qu      20286 E=     -393.5476555345 steps=  658 RMS= 0.72638E-03 Markov E=    -401.8073117     t=    75036.6
Qu      20287 E=     -386.8735218537 steps=  718 RMS= 0.78886E-03 Markov E=    -401.8073117     t=    75039.5
Qu      20288 E=     -400.7685362700 steps=  455 RMS= 0.92381E-03 Markov E=    -401.8073117     t=    75040.9
Qu      20289 E=     -396.6660373010 steps=  662 RMS= 0.88183E-03 Markov E=    -400.7685363     t=    75043.5
Qu      20290 E=     -398.5069688501 steps=  783 RMS= 0.90544E-03 Markov E=    -400.7685363     t=    75046.7
Qu      20291 E=     -388.4873451160 steps=  584 RMS= 0.83211E-03 Markov E=    -398.5069689     t=    75048.9
Qu      20292 E=     -394.7261242240 steps=  479 RMS= 0.87974E-03 Markov E=    -398.5069689     t=    75050.4
Qu      20293 E=     -398.5072882094 steps=  395 RMS= 0.84536E-03 Markov E=    -398.5069689     t=    75051.6
Qu      20294 E=     -393.0805575407 steps=  470 RMS= 0.89180E-03 Markov E=    -398.5072882     t=    75053.1
Qu      20295 E=     -398.5072588578 steps=  383 RMS= 0.89594E-03 Markov E=    -398.5072882     t=    75054.2
Qu      20296 E=     -397.5933581016 steps=  750 RMS= 0.84616E-03 Markov E=    -398.5072589     t=    75057.2
Qu      20297 E=     -393.2244909008 steps=  782 RMS= 0.73688E-03 Markov E=    -397.5933581     t=    75060.3
Qu      20298 E=     -399.2949783573 steps=  588 RMS= 0.96829E-03 Markov E=    -397.5933581     t=    75062.5
Qu      20299 E=     -390.8252247939 steps=  645 RMS= 0.95232E-03 Markov E=    -399.2949784     t=    75064.9
Qu      20300 E=     -395.9246588003 steps=  773 RMS= 0.64310E-03 Markov E=    -399.2949784     t=    75068.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      20301 E=     -397.0888087239 steps=  483 RMS= 0.95110E-03 Markov E=    -399.2949784     t=    75069.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20302  did not converge
Qu      20302 E=  1972560.5318175640 steps= 8399 RMS= 0.15935E-01 Markov E=    -399.2949784     t=    75114.0
Qu      20303 E=     -395.8396942668 steps=  492 RMS= 0.96690E-03 Markov E=    -399.2949784     t=    75115.6
Qu      20304 E=     -387.3299260033 steps=  775 RMS= 0.72738E-03 Markov E=    -399.2949784     t=    75118.6
Qu      20305 E=     -388.0785079821 steps=  768 RMS= 0.83104E-03 Markov E=    -399.2949784     t=    75121.5
Qu      20306 E=     -399.0144698303 steps=  472 RMS= 0.94207E-03 Markov E=    -399.2949784     t=    75123.1
Qu      20307 E=     -399.0144899915 steps=  441 RMS= 0.88128E-03 Markov E=    -399.0144698     t=    75124.4
Qu      20308 E=     -398.9466929502 steps=  411 RMS= 0.86352E-03 Markov E=    -399.0144900     t=    75125.7
Qu      20309 E=     -396.8307675557 steps=  534 RMS= 0.92182E-03 Markov E=    -398.9466930     t=    75127.5
Qu      20310 E=     -385.2521683415 steps= 1012 RMS= 0.87067E-03 Markov E=    -396.8307676     t=    75131.6
Qu      20311 E=     -394.4906626403 steps=  797 RMS= 0.97959E-03 Markov E=    -396.8307676     t=    75134.7
Qu      20312 E=     -396.8316442808 steps=  739 RMS= 0.96854E-03 Markov E=    -396.8307676     t=    75137.6
Qu      20313 E=     -396.9579358055 steps=  492 RMS= 0.99596E-03 Markov E=    -396.8316443     t=    75139.2
Qu      20314 E=     -396.9858139567 steps=  654 RMS= 0.89311E-03 Markov E=    -396.9579358     t=    75141.6
Qu      20315 E=     -385.9598561694 steps=  788 RMS= 0.77570E-03 Markov E=    -396.9858140     t=    75144.7
Qu      20316 E=     -395.9531195806 steps=  506 RMS= 0.65752E-03 Markov E=    -396.9858140     t=    75146.4
Qu      20317 E=     -397.5531477137 steps=  715 RMS= 0.99902E-03 Markov E=    -395.9531196     t=    75149.2
Qu      20318 E=     -396.9066605064 steps=  541 RMS= 0.83412E-03 Markov E=    -397.5531477     t=    75151.1
Qu      20319 E=     -396.9258321867 steps=  678 RMS= 0.95791E-03 Markov E=    -396.9066605     t=    75153.7
Qu      20320 E=     -396.8868367986 steps=  606 RMS= 0.89059E-03 Markov E=    -396.9258322     t=    75155.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20321  did not converge
Qu      20321 E=     -392.1475054093 steps=  983 RMS= 0.54951E-01 Markov E=    -396.8868368     t=    75160.1
Qu      20322 E=     -395.7887305207 steps=  594 RMS= 0.92654E-03 Markov E=    -396.8868368     t=    75162.3
Qu      20323 E=     -395.7893426159 steps=  471 RMS= 0.95562E-03 Markov E=    -396.8868368     t=    75163.8
Qu      20324 E=     -395.0621513400 steps=  680 RMS= 0.88470E-03 Markov E=    -395.7893426     t=    75166.4
Qu      20325 E=     -398.1309277150 steps=  472 RMS= 0.97917E-03 Markov E=    -395.0621513     t=    75167.9
Qu      20326 E=     -399.7126902502 steps=  743 RMS= 0.98062E-03 Markov E=    -398.1309277     t=    75170.8
Qu      20327 E=     -387.9991886673 steps=  886 RMS= 0.90982E-03 Markov E=    -399.7126903     t=    75174.4
Qu      20328 E=     -396.2275851909 steps=  560 RMS= 0.84022E-03 Markov E=    -399.7126903     t=    75176.4
Qu      20329 E=     -400.3988948660 steps=  405 RMS= 0.83962E-03 Markov E=    -399.7126903     t=    75177.6
Qu      20330 E=     -393.7826970054 steps=  522 RMS= 0.87948E-03 Markov E=    -400.3988949     t=    75179.3
Qu      20331 E=     -395.0653057463 steps=  796 RMS= 0.60861E-03 Markov E=    -400.3988949     t=    75182.6
Qu      20332 E=     -396.8868418773 steps=  642 RMS= 0.79610E-03 Markov E=    -400.3988949     t=    75184.9
Qu      20333 E=     -391.4625098622 steps=  645 RMS= 0.89515E-03 Markov E=    -400.3988949     t=    75187.2
Qu      20334 E=     -401.4893291631 steps=  662 RMS= 0.68513E-03 Markov E=    -400.3988949     t=    75189.8
Qu      20335 E=     -395.6875588515 steps=  496 RMS= 0.82489E-03 Markov E=    -401.4893292     t=    75191.4
Qu      20336 E=     -398.9222277870 steps=  594 RMS= 0.97508E-03 Markov E=    -401.4893292     t=    75193.6
Qu      20337 E=     -390.6766111114 steps=  734 RMS= 0.86576E-03 Markov E=    -398.9222278     t=    75196.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20338  did not converge
Qu      20338 E= 41217192.5229776000 steps= 1406 RMS=  2.4718     Markov E=    -398.9222278     t=    75202.8
Qu      20339 E=     -395.0894321606 steps=  635 RMS= 0.73439E-03 Markov E=    -398.9222278     t=    75205.1
Qu      20340 E=     -392.9158341218 steps=  617 RMS= 0.91104E-03 Markov E=    -395.0894322     t=    75207.4
Qu      20341 E=     -374.5095239138 steps=  669 RMS= 0.91239E-03 Markov E=    -395.0894322     t=    75210.0
Qu      20342 E=     -403.8161720506 steps=  852 RMS= 0.88563E-03 Markov E=    -395.0894322     t=    75213.5
Qu      20343 E=     -396.2800347098 steps=  965 RMS= 0.75228E-03 Markov E=    -403.8161721     t=    75217.7
Qu      20344 E=     -397.8529565138 steps=  496 RMS= 0.82683E-03 Markov E=    -403.8161721     t=    75219.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20345  did not converge
Qu      20345 E=     -397.9194858576 steps=  989 RMS= 0.19811E-02 Markov E=    -403.8161721     t=    75223.7
Qu      20346 E=     -386.7015742443 steps=  626 RMS= 0.93709E-03 Markov E=    -403.8161721     t=    75226.1
Qu      20347 E=     -391.7347772125 steps=  856 RMS= 0.77653E-03 Markov E=    -403.8161721     t=    75229.6
Qu      20348 E=     -399.3073552213 steps=  549 RMS= 0.89084E-03 Markov E=    -403.8161721     t=    75231.6
Qu      20349 E=     -397.9180354842 steps=  492 RMS= 0.97275E-03 Markov E=    -403.8161721     t=    75233.2
Qu      20350 E=     -391.1425042519 steps=  711 RMS= 0.92282E-03 Markov E=    -403.8161721     t=    75236.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      20351 E=     -393.1664914822 steps=  483 RMS= 0.97658E-03 Markov E=    -403.8161721     t=    75237.5
Qu      20352 E=     -389.2849912986 steps=  754 RMS= 0.66304E-03 Markov E=    -403.8161721     t=    75240.5
Qu      20353 E=     -393.1819767734 steps=  861 RMS= 0.95118E-03 Markov E=    -403.8161721     t=    75244.0
Qu      20354 E=     -397.4310632104 steps=  515 RMS= 0.76736E-03 Markov E=    -403.8161721     t=    75245.7
WARNING - Quench   20355  did not converge
Qu      20355 E=  1075139.1533149510 steps=10000 RMS= 0.96596     Markov E=    -403.8161721     t=    75297.5
Qu      20356 E=     -390.5217418903 steps=  643 RMS= 0.69080E-03 Markov E=    -403.8161721     t=    75300.0
Qu      20357 E=     -395.5017189696 steps=  647 RMS= 0.84068E-03 Markov E=    -403.8161721     t=    75302.4
Qu      20358 E=     -391.9376806189 steps=  639 RMS= 0.86602E-03 Markov E=    -403.8161721     t=    75304.9
Qu      20359 E=     -402.5144096649 steps=  752 RMS= 0.75393E-03 Markov E=    -403.8161721     t=    75307.9
Qu      20360 E=     -396.4375613111 steps=  475 RMS= 0.89213E-03 Markov E=    -403.8161721     t=    75309.4
Qu      20361 E=     -397.9181203125 steps=  666 RMS= 0.92931E-03 Markov E=    -403.8161721     t=    75311.9
Qu      20362 E=     -389.4776809954 steps=  634 RMS= 0.91128E-03 Markov E=    -403.8161721     t=    75314.3
Qu      20363 E=     -393.1330749708 steps=  686 RMS= 0.80125E-03 Markov E=    -403.8161721     t=    75316.8
Qu      20364 E=     -396.0638041866 steps=  481 RMS= 0.77334E-03 Markov E=    -403.8161721     t=    75318.5
Qu      20365 E=     -398.8693390538 steps=  803 RMS= 0.99926E-03 Markov E=    -403.8161721     t=    75321.8
Qu      20366 E=     -393.4242269269 steps=  673 RMS= 0.68184E-03 Markov E=    -398.8693391     t=    75324.5
Qu      20367 E=     -391.6189645224 steps=  494 RMS= 0.93503E-03 Markov E=    -398.8693391     t=    75326.1
Qu      20368 E=     -391.2406459785 steps= 1447 RMS= 0.96962E-03 Markov E=    -398.8693391     t=    75332.7
Qu      20369 E=     -387.3322785540 steps=  794 RMS= 0.90470E-03 Markov E=    -398.8693391     t=    75335.8
Qu      20370 E=     -398.6596905157 steps=  811 RMS= 0.88986E-03 Markov E=    -398.8693391     t=    75339.1
Qu      20371 E=     -398.2308367964 steps=  457 RMS= 0.53413E-03 Markov E=    -398.6596905     t=    75340.6
Qu      20372 E=     -396.6864007227 steps=  604 RMS= 0.73147E-03 Markov E=    -398.2308368     t=    75342.8
Qu      20373 E=     -394.3955468071 steps=  485 RMS= 0.90871E-03 Markov E=    -396.6864007     t=    75344.3
Qu      20374 E=     -395.1165285328 steps=  532 RMS= 0.91506E-03 Markov E=    -396.6864007     t=    75346.1
Qu      20375 E=     -384.5028508869 steps=  841 RMS= 0.75556E-03 Markov E=    -396.6864007     t=    75349.6
Qu      20376 E=     -402.4123160573 steps=  702 RMS= 0.90936E-03 Markov E=    -396.6864007     t=    75352.2
Qu      20377 E=     -402.2501887496 steps=  986 RMS= 0.90434E-03 Markov E=    -402.4123161     t=    75356.5
Qu      20378 E=     -402.2501744826 steps=  685 RMS= 0.79947E-03 Markov E=    -402.2501887     t=    75359.2
Qu      20379 E=     -396.6908231109 steps=  683 RMS= 0.98812E-03 Markov E=    -402.2501745     t=    75361.8
Qu      20380 E=     -396.5511076785 steps=  464 RMS= 0.94127E-03 Markov E=    -402.2501745     t=    75363.3
Qu      20381 E=     -402.2501873243 steps=  669 RMS= 0.64266E-03 Markov E=    -402.2501745     t=    75366.0
Qu      20382 E=     -402.2501776546 steps=  609 RMS= 0.80586E-03 Markov E=    -402.2501873     t=    75368.3
Qu      20383 E=     -400.7685449849 steps=  442 RMS= 0.96620E-03 Markov E=    -402.2501777     t=    75369.7
Qu      20384 E=     -396.6200849125 steps=  520 RMS= 0.91796E-03 Markov E=    -400.7685450     t=    75371.5
WARNING - Quench   20385  did not converge
Qu      20385 E=  1341344.1496622580 steps=10000 RMS= 0.87334     Markov E=    -400.7685450     t=    75425.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20386  did not converge
Qu      20386 E=     -394.7019246128 steps=  992 RMS= 0.13396E-01 Markov E=    -400.7685450     t=    75429.3
Qu      20387 E=     -390.7829995219 steps=  725 RMS= 0.95732E-03 Markov E=    -400.7685450     t=    75432.0
Qu      20388 E=     -378.6369660888 steps=  964 RMS= 0.97125E-03 Markov E=    -400.7685450     t=    75436.2
Qu      20389 E=     -388.1204905055 steps=  528 RMS= 0.86200E-03 Markov E=    -400.7685450     t=    75438.0
Qu      20390 E=     -396.6201476549 steps=  734 RMS= 0.59033E-03 Markov E=    -400.7685450     t=    75440.9
Qu      20391 E=     -386.8095006469 steps=  611 RMS= 0.96597E-03 Markov E=    -396.6201477     t=    75443.2
Qu      20392 E=     -396.6200832711 steps=  666 RMS= 0.89306E-03 Markov E=    -396.6201477     t=    75445.8
Qu      20393 E=     -396.5421864173 steps=  845 RMS= 0.68417E-03 Markov E=    -396.6200833     t=    75449.2
Qu      20394 E=     -396.5417735655 steps=  500 RMS= 0.96568E-03 Markov E=    -396.5421864     t=    75450.8
Qu      20395 E=     -396.7414882914 steps=  469 RMS= 0.88944E-03 Markov E=    -396.5417736     t=    75452.3
Qu      20396 E=     -395.7293502193 steps=  586 RMS= 0.90573E-03 Markov E=    -396.7414883     t=    75454.3
Qu      20397 E=     -394.5637845467 steps=  786 RMS= 0.96785E-03 Markov E=    -395.7293502     t=    75457.4
Qu      20398 E=     -399.7581599136 steps=  889 RMS= 0.45999E-03 Markov E=    -395.7293502     t=    75461.1
Qu      20399 E=     -396.9428533469 steps=  694 RMS= 0.99903E-03 Markov E=    -399.7581599     t=    75463.9
Qu      20400 E=     -399.9103180910 steps=  474 RMS= 0.98305E-03 Markov E=    -396.9428533     t=    75465.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
WARNING - Quench   20401  did not converge
Qu      20401 E= 14616387.3554912500 steps=10000 RMS=  103.47     Markov E=    -399.9103181     t=    75518.6
Qu      20402 E=     -386.8064801395 steps=  488 RMS= 0.82907E-03 Markov E=    -399.9103181     t=    75520.2
Qu      20403 E=     -390.9909166391 steps=  728 RMS= 0.86733E-03 Markov E=    -399.9103181     t=    75523.0
Qu      20404 E=     -398.0810884352 steps=  565 RMS= 0.73573E-03 Markov E=    -399.9103181     t=    75525.1
Qu      20405 E=     -395.3197547810 steps=  555 RMS= 0.96344E-03 Markov E=    -399.9103181     t=    75527.1
Qu      20406 E=     -399.8345662110 steps=  873 RMS= 0.85893E-03 Markov E=    -399.9103181     t=    75530.7
Qu      20407 E=     -387.2941605984 steps=  618 RMS= 0.85141E-03 Markov E=    -399.8345662     t=    75533.0
Qu      20408 E=     -394.2544855214 steps=  637 RMS= 0.93483E-03 Markov E=    -399.8345662     t=    75535.4
Qu      20409 E=     -389.1845994668 steps=  687 RMS= 0.90630E-03 Markov E=    -399.8345662     t=    75538.1
Qu      20410 E=     -397.6375148222 steps=  704 RMS= 0.71070E-03 Markov E=    -399.8345662     t=    75540.8
Qu      20411 E=     -396.7059131236 steps=  519 RMS= 0.90624E-03 Markov E=    -399.8345662     t=    75542.6
Qu      20412 E=     -396.7063524518 steps=  549 RMS= 0.86493E-03 Markov E=    -399.8345662     t=    75544.5
Qu      20413 E=     -395.3121830584 steps=  767 RMS= 0.98839E-03 Markov E=    -396.7063525     t=    75547.4
Qu      20414 E=     -396.7063307490 steps=  371 RMS= 0.90061E-03 Markov E=    -396.7063525     t=    75548.5
Qu      20415 E=     -399.7213855668 steps=  488 RMS= 0.93866E-03 Markov E=    -396.7063307     t=    75550.1
Qu      20416 E=     -375.3085460415 steps=  659 RMS= 0.57844E-03 Markov E=    -399.7213856     t=    75552.6
WARNING - Quench   20417  did not converge
Qu      20417 E=  1071510.7345916830 steps=10000 RMS=  2.3228     Markov E=    -399.7213856     t=    75607.2
Qu      20418 E=     -394.5780878148 steps=  703 RMS= 0.89472E-03 Markov E=    -399.7213856     t=    75610.0
Qu      20419 E=     -396.1792842596 steps=  793 RMS= 0.89321E-03 Markov E=    -399.7213856     t=    75613.3
Qu      20420 E=     -396.7082262392 steps=  692 RMS= 0.95631E-03 Markov E=    -399.7213856     t=    75616.0
WARNING - Quench   20421  did not converge
Qu      20421 E=   974026.8052577508 steps=10000 RMS= 0.20528     Markov E=    -399.7213856     t=    75670.6
Qu      20422 E=     -391.9040662686 steps=  756 RMS= 0.99898E-03 Markov E=    -399.7213856     t=    75673.6
Qu      20423 E=     -396.2147591667 steps=  666 RMS= 0.43803E-03 Markov E=    -399.7213856     t=    75676.1
Qu      20424 E=     -396.7062685694 steps=  799 RMS= 0.98311E-03 Markov E=    -399.7213856     t=    75679.3
Qu      20425 E=     -387.5727145097 steps=  711 RMS= 0.94241E-03 Markov E=    -399.7213856     t=    75682.0
Qu      20426 E=     -385.5737324480 steps=  857 RMS= 0.64623E-03 Markov E=    -399.7213856     t=    75685.7
Qu      20427 E=     -393.0049834149 steps=  659 RMS= 0.95969E-03 Markov E=    -399.7213856     t=    75688.2
Qu      20428 E=     -395.7147603213 steps=  597 RMS= 0.96568E-03 Markov E=    -399.7213856     t=    75690.3
Qu      20429 E=     -400.5587043318 steps=  724 RMS= 0.99030E-03 Markov E=    -399.7213856     t=    75693.2
Qu      20430 E=     -397.5815267865 steps=  508 RMS= 0.89373E-03 Markov E=    -400.5587043     t=    75694.8
Qu      20431 E=     3275.9237495987 steps=  637 RMS= 0.94299E-03 Markov E=    -397.5815268     t=    75697.2
Qu      20432 E=     -398.6338651849 steps=  721 RMS= 0.90273E-03 Markov E=    -397.5815268     t=    75700.1
Qu      20433 E=     -396.6886306511 steps=  620 RMS= 0.83163E-03 Markov E=    -398.6338652     t=    75702.4
Qu      20434 E=     -393.9908950810 steps=  712 RMS= 0.82244E-03 Markov E=    -398.6338652     t=    75705.2
Qu      20435 E=     -398.0627308862 steps=  731 RMS= 0.78921E-03 Markov E=    -398.6338652     t=    75708.0
Qu      20436 E=     -389.4814028899 steps=  688 RMS= 0.67477E-03 Markov E=    -398.0627309     t=    75710.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20437  did not converge
Qu      20437 E=     -391.8832239826 steps=  984 RMS= 0.18297     Markov E=    -398.0627309     t=    75714.7
Qu      20438 E=     -398.1697575731 steps=  718 RMS= 0.92262E-03 Markov E=    -398.0627309     t=    75717.4
Qu      20439 E=     -387.7661725166 steps=  639 RMS= 0.92124E-03 Markov E=    -398.1697576     t=    75719.9
Qu      20440 E=     -401.6299684651 steps=  657 RMS= 0.92953E-03 Markov E=    -398.1697576     t=    75722.4
Qu      20441 E=     -397.7597486529 steps=  462 RMS= 0.97958E-03 Markov E=    -401.6299685     t=    75723.9
Qu      20442 E=     -389.8118250037 steps=  540 RMS= 0.98995E-03 Markov E=    -401.6299685     t=    75725.8
Qu      20443 E=     -387.5225371062 steps=  880 RMS= 0.70975E-03 Markov E=    -401.6299685     t=    75729.3
Qu      20444 E=     -401.3444372246 steps=  348 RMS= 0.79803E-03 Markov E=    -401.6299685     t=    75730.3
Qu      20445 E=     -402.2713203238 steps=  736 RMS= 0.81910E-03 Markov E=    -401.3444372     t=    75733.2
Qu      20446 E=     -394.4329142697 steps=  828 RMS= 0.82172E-03 Markov E=    -402.2713203     t=    75736.4
Qu      20447 E=     -402.2633644413 steps=  603 RMS= 0.81116E-03 Markov E=    -402.2713203     t=    75738.7
Qu      20448 E=     -395.8636310219 steps=  554 RMS= 0.89427E-03 Markov E=    -402.2633644     t=    75740.6
Qu      20449 E=     -402.2399217458 steps=  690 RMS= 0.72332E-03 Markov E=    -402.2633644     t=    75743.2
Qu      20450 E=     -390.9685270134 steps=  694 RMS= 0.95472E-03 Markov E=    -402.2399217     t=    75745.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      20451 E=     -397.4411718630 steps=  511 RMS= 0.68226E-03 Markov E=    -402.2399217     t=    75747.5
Qu      20452 E=     -398.7570108283 steps=  429 RMS= 0.99445E-03 Markov E=    -402.2399217     t=    75748.8
Qu      20453 E=     -402.2633430612 steps=  375 RMS= 0.78792E-03 Markov E=    -402.2399217     t=    75749.9
Qu      20454 E=     -396.4091451754 steps=  450 RMS= 0.78735E-03 Markov E=    -402.2633431     t=    75751.3
Qu      20455 E=     -402.3587641959 steps=  527 RMS= 0.87327E-03 Markov E=    -402.2633431     t=    75753.2
Qu      20456 E=     -397.4580872902 steps=  468 RMS= 0.77050E-03 Markov E=    -402.3587642     t=    75754.7
Qu      20457 E=     -394.0127038563 steps=  847 RMS= 0.69333E-03 Markov E=    -402.3587642     t=    75758.2
Qu      20458 E=     -399.5259253937 steps=  371 RMS= 0.86586E-03 Markov E=    -402.3587642     t=    75759.3
Qu      20459 E=     -391.5780229952 steps=  744 RMS= 0.74917E-03 Markov E=    -402.3587642     t=    75762.3
Qu      20460 E=     -396.9021923080 steps=  649 RMS= 0.83374E-03 Markov E=    -402.3587642     t=    75764.8
Qu      20461 E=     -389.1638640479 steps=  778 RMS= 0.96846E-03 Markov E=    -402.3587642     t=    75767.9
Qu      20462 E=     -399.5933287400 steps=  744 RMS= 0.97452E-03 Markov E=    -402.3587642     t=    75770.9
Qu      20463 E=     -400.7078512915 steps=  327 RMS= 0.80773E-03 Markov E=    -402.3587642     t=    75771.8
Qu      20464 E=     -401.6299850675 steps=  460 RMS= 0.91940E-03 Markov E=    -402.3587642     t=    75773.3
Qu      20465 E=     -396.1422089457 steps=  860 RMS= 0.84917E-03 Markov E=    -402.3587642     t=    75776.7
Qu      20466 E=     -402.3587340781 steps=  670 RMS= 0.68967E-03 Markov E=    -402.3587642     t=    75779.3
Qu      20467 E=     -399.8478541115 steps=  743 RMS= 0.84370E-03 Markov E=    -402.3587341     t=    75782.4
Qu      20468 E=     -402.2633297794 steps=  727 RMS= 0.96487E-03 Markov E=    -402.3587341     t=    75785.3
Qu      20469 E=     -380.7970769012 steps=  669 RMS= 0.67344E-03 Markov E=    -402.2633298     t=    75787.8
Qu      20470 E=     -393.5090438636 steps=  891 RMS= 0.88523E-03 Markov E=    -402.2633298     t=    75791.5
Qu      20471 E=     -402.3555793502 steps=  496 RMS= 0.98028E-03 Markov E=    -402.2633298     t=    75793.1
Qu      20472 E=     -394.0991950710 steps=  638 RMS= 0.95149E-03 Markov E=    -402.3555794     t=    75795.6
WARNING - Quench   20473  did not converge
Qu      20473 E=   931178.2288410073 steps=10000 RMS=  4.8233     Markov E=    -402.3555794     t=    75849.3
Qu      20474 E=     2091.6311326282 steps=  853 RMS= 0.67139E-03 Markov E=    -402.3555794     t=    75852.9
Qu      20475 E=     -398.9548147198 steps=  852 RMS= 0.79748E-03 Markov E=    -402.3555794     t=    75856.4
Qu      20476 E=     -392.2880899618 steps=  944 RMS= 0.72663E-03 Markov E=    -402.3555794     t=    75860.3
Qu      20477 E=     -397.7597282294 steps=  693 RMS= 0.74119E-03 Markov E=    -402.3555794     t=    75863.0
Qu      20478 E=     -392.5350317927 steps=  828 RMS= 0.61695E-03 Markov E=    -402.3555794     t=    75866.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20479  did not converge
Qu      20479 E=     -397.0352397680 steps=  994 RMS= 0.20923E-01 Markov E=    -402.3555794     t=    75870.6
Qu      20480 E=     -397.3641178339 steps=  566 RMS= 0.79343E-03 Markov E=    -402.3555794     t=    75872.6
WARNING - Quench   20481  did not converge
Qu      20481 E=   419044.5837068078 steps=10000 RMS= 0.72757     Markov E=    -402.3555794     t=    75918.0
Qu      20482 E=     -391.9748804886 steps=  768 RMS= 0.58310E-03 Markov E=    -402.3555794     t=    75920.7
Qu      20483 E=     -395.3724976006 steps=  930 RMS= 0.95076E-03 Markov E=    -402.3555794     t=    75923.9
Qu      20484 E=     -387.5814891745 steps=  911 RMS= 0.92496E-03 Markov E=    -402.3555794     t=    75927.1
Qu      20485 E=     -399.4691062698 steps=  948 RMS= 0.82468E-03 Markov E=    -402.3555794     t=    75930.4
Qu      20486 E=     -392.3607845593 steps=  742 RMS= 0.88811E-03 Markov E=    -402.3555794     t=    75932.9
Qu      20487 E=     -395.6360576865 steps=  401 RMS= 0.97337E-03 Markov E=    -402.3555794     t=    75934.0
Qu      20488 E=     -398.9623203473 steps=  415 RMS= 0.97090E-03 Markov E=    -402.3555794     t=    75935.2
Qu      20489 E=     -402.3555764315 steps=  419 RMS= 0.98600E-03 Markov E=    -402.3555794     t=    75936.3
Qu      20490 E=     -393.3405411492 steps=  713 RMS= 0.98642E-03 Markov E=    -402.3555764     t=    75938.7
Qu      20491 E=     -402.2633375873 steps=  799 RMS= 0.84607E-03 Markov E=    -402.3555764     t=    75941.5
Qu      20492 E=     -392.9246432505 steps=  922 RMS= 0.90985E-03 Markov E=    -402.2633376     t=    75944.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20493  did not converge
Qu      20493 E=     -403.5354282044 steps=  990 RMS= 0.22447     Markov E=    -402.2633376     t=    75948.6
Qu      20494 E=     -378.4759619004 steps=  837 RMS= 0.97335E-03 Markov E=    -403.5354282     t=    75951.4
Qu      20495 E=     -378.9960208164 steps=  766 RMS= 0.94732E-03 Markov E=    -403.5354282     t=    75954.1
Qu      20496 E=     -392.2880679708 steps=  704 RMS= 0.93376E-03 Markov E=    -403.5354282     t=    75956.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20497  did not converge
Qu      20497 E=     -402.2556771002 steps=  995 RMS= 0.23079E-01 Markov E=    -403.5354282     t=    75960.1
Qu      20498 E=     -397.4411263208 steps=  460 RMS= 0.88752E-03 Markov E=    -402.2556771     t=    75961.4
Qu      20499 E=     -398.7319455598 steps=  594 RMS= 0.94681E-03 Markov E=    -402.2556771     t=    75963.2
Qu      20500 E=     -398.7168984832 steps=  457 RMS= 0.97930E-03 Markov E=    -402.2556771     t=    75964.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      20501 E=     -389.8022721080 steps=  843 RMS= 0.99493E-03 Markov E=    -402.2556771     t=    75967.4
Qu      20502 E=     -400.7003897027 steps=  829 RMS= 0.98858E-03 Markov E=    -402.2556771     t=    75970.3
Qu      20503 E=     -390.2475847254 steps=  655 RMS= 0.84967E-03 Markov E=    -400.7003897     t=    75972.4
Qu      20504 E=     -402.3587362643 steps=  355 RMS= 0.76928E-03 Markov E=    -400.7003897     t=    75973.4
Qu      20505 E=     -399.5259255467 steps=  414 RMS= 0.83781E-03 Markov E=    -402.3587363     t=    75974.5
Qu      20506 E=     -402.2633556090 steps=  451 RMS= 0.94243E-03 Markov E=    -402.3587363     t=    75975.8
Qu      20507 E=     -399.2456193770 steps=  712 RMS= 0.79289E-03 Markov E=    -402.2633556     t=    75978.1
Qu      20508 E=     2106.9068487709 steps=  792 RMS= 0.96434E-03 Markov E=    -402.2633556     t=    75980.7
Qu      20509 E=     -402.2598495460 steps=  373 RMS= 0.95988E-03 Markov E=    -402.2633556     t=    75981.7
Qu      20510 E=     -399.5259154568 steps=  412 RMS= 0.95047E-03 Markov E=    -402.2598495     t=    75982.8
Qu      20511 E=     -385.9264236220 steps=  726 RMS= 0.95775E-03 Markov E=    -402.2598495     t=    75985.0
Qu      20512 E=     -398.9622159044 steps=  492 RMS= 0.95702E-03 Markov E=    -402.2598495     t=    75986.4
Qu      20513 E=     -402.2634347175 steps=  672 RMS= 0.99397E-03 Markov E=    -402.2598495     t=    75988.6
Qu      20514 E=     -395.5387695922 steps=  689 RMS= 0.82647E-03 Markov E=    -402.2634347     t=    75990.8
Qu      20515 E=     -397.0705089702 steps=  606 RMS= 0.81634E-03 Markov E=    -402.2634347     t=    75992.8
Qu      20516 E=     -402.6344794409 steps=  797 RMS= 0.50137E-03 Markov E=    -402.2634347     t=    75995.5
Qu      20517 E=     -402.2633777045 steps=  737 RMS= 0.84186E-03 Markov E=    -402.6344794     t=    75998.0
Qu      20518 E=     -402.2633444281 steps=  321 RMS= 0.89353E-03 Markov E=    -402.6344794     t=    75998.8
Qu      20519 E=     -402.2633683993 steps=  640 RMS= 0.62737E-03 Markov E=    -402.2633444     t=    76000.9
Qu      20520 E=     -403.3007956721 steps=  660 RMS= 0.58901E-03 Markov E=    -402.2633684     t=    76003.0
Qu      20521 E=     -391.0476570197 steps=  507 RMS= 0.89729E-03 Markov E=    -403.3007957     t=    76004.4
Qu      20522 E=     -401.6956755315 steps=  713 RMS= 0.88410E-03 Markov E=    -403.3007957     t=    76006.9
Qu      20523 E=     -397.0671166507 steps=  405 RMS= 0.93421E-03 Markov E=    -403.3007957     t=    76007.9
Qu      20524 E=     -389.9589005108 steps=  735 RMS= 0.88831E-03 Markov E=    -403.3007957     t=    76010.4
Qu      20525 E=     -397.7521174616 steps=  555 RMS= 0.94372E-03 Markov E=    -403.3007957     t=    76012.0
Qu      20526 E=     -388.6946118865 steps=  888 RMS= 0.95502E-03 Markov E=    -403.3007957     t=    76015.1
Qu      20527 E=     -400.1281714872 steps=  605 RMS= 0.79330E-03 Markov E=    -403.3007957     t=    76017.0
Qu      20528 E=     -403.3007946415 steps=  415 RMS= 0.91644E-03 Markov E=    -403.3007957     t=    76018.2
Qu      20529 E=     -402.3812176437 steps=  468 RMS= 0.99498E-03 Markov E=    -403.3007946     t=    76019.5
Qu      20530 E=     -397.8702756058 steps=  646 RMS= 0.97394E-03 Markov E=    -403.3007946     t=    76021.6
Qu      20531 E=     -403.3008075661 steps=  561 RMS= 0.65920E-03 Markov E=    -403.3007946     t=    76023.3
Qu      20532 E=     -403.3007925934 steps=  471 RMS= 0.98652E-03 Markov E=    -403.3008076     t=    76024.7
Qu      20533 E=     -396.8444474704 steps=  475 RMS= 0.83126E-03 Markov E=    -403.3007926     t=    76026.1
Qu      20534 E=     -403.3007957666 steps=  752 RMS= 0.96665E-03 Markov E=    -403.3007926     t=    76028.6
Qu      20535 E=     -390.6983591917 steps=  706 RMS= 0.80543E-03 Markov E=    -403.3007958     t=    76030.9
Qu      20536 E=     -403.3007964258 steps=  430 RMS= 0.87438E-03 Markov E=    -403.3007958     t=    76032.0
Qu      20537 E=     -401.6956667588 steps=  467 RMS= 0.96450E-03 Markov E=    -403.3007964     t=    76033.4
Qu      20538 E=     -399.3250706355 steps=  717 RMS= 0.88141E-03 Markov E=    -403.3007964     t=    76035.8
Qu      20539 E=     -398.5901246742 steps=  692 RMS= 0.88511E-03 Markov E=    -403.3007964     t=    76038.1
Qu      20540 E=     -403.3504872756 steps=  521 RMS= 0.95919E-03 Markov E=    -403.3007964     t=    76039.6
Qu      20541 E=     -403.3007727156 steps=  387 RMS= 0.99475E-03 Markov E=    -403.3504873     t=    76040.7
Qu      20542 E=     -384.6463364660 steps=  809 RMS= 0.58550E-03 Markov E=    -403.3007727     t=    76043.3
Qu      20543 E=     -402.4363428290 steps=  371 RMS= 0.70543E-03 Markov E=    -403.3007727     t=    76044.3
Qu      20544 E=     -403.3007539100 steps=  843 RMS= 0.76887E-03 Markov E=    -402.4363428     t=    76047.3
Qu      20545 E=     -403.2745836001 steps=  674 RMS= 0.84720E-03 Markov E=    -403.3007539     t=    76049.5
Qu      20546 E=     -400.6634350206 steps=  687 RMS= 0.81522E-03 Markov E=    -403.2745836     t=    76051.8
Qu      20547 E=     -403.3007799428 steps=  445 RMS= 0.96453E-03 Markov E=    -403.2745836     t=    76053.1
Qu      20548 E=     -400.5693547010 steps=  609 RMS= 0.80845E-03 Markov E=    -403.3007799     t=    76055.0
Qu      20549 E=     -397.0402270884 steps=  505 RMS= 0.98529E-03 Markov E=    -403.3007799     t=    76056.4
Qu      20550 E=     -403.3007932938 steps=  406 RMS= 0.88008E-03 Markov E=    -403.3007799     t=    76057.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20551  did not converge
Qu      20551 E=  4046517.7518954310 steps= 7482 RMS= 0.75771E-01 Markov E=    -403.3007933     t=    76091.2
Qu      20552 E=     -403.4569539279 steps=  645 RMS= 0.99482E-03 Markov E=    -403.3007933     t=    76093.3
Qu      20553 E=     2971.6205830833 steps= 1049 RMS= 0.68061E-03 Markov E=    -403.4569539     t=    76097.1
Qu      20554 E=     -403.3420739736 steps=  682 RMS= 0.91207E-03 Markov E=    -403.4569539     t=    76099.3
Qu      20555 E=     -403.3504640624 steps=  376 RMS= 0.99427E-03 Markov E=    -403.3420740     t=    76100.3
Qu      20556 E=     -398.2701329457 steps=  458 RMS= 0.90665E-03 Markov E=    -403.3504641     t=    76101.6
Qu      20557 E=     -395.6475365604 steps=  529 RMS= 0.97909E-03 Markov E=    -403.3504641     t=    76103.2
Qu      20558 E=     -389.7631160337 steps=  847 RMS= 0.73492E-03 Markov E=    -403.3504641     t=    76106.1
Qu      20559 E=     -398.2701273376 steps=  477 RMS= 0.88499E-03 Markov E=    -403.3504641     t=    76107.4
Qu      20560 E=     -399.7263382537 steps=  754 RMS= 0.99837E-03 Markov E=    -403.3504641     t=    76110.0
WARNING - Quench   20561  did not converge
Qu      20561 E=   979403.1276733816 steps=10000 RMS= 0.54251     Markov E=    -403.3504641     t=    76154.3
Qu      20562 E=     -403.3504627040 steps=  402 RMS= 0.97526E-03 Markov E=    -403.3504641     t=    76155.4
Qu      20563 E=     -403.3008030334 steps=  408 RMS= 0.54255E-03 Markov E=    -403.3504627     t=    76156.5
Qu      20564 E=     -403.3008102955 steps=  811 RMS= 0.98902E-03 Markov E=    -403.3008030     t=    76159.3
Qu      20565 E=     -396.6952803487 steps=  469 RMS= 0.69990E-03 Markov E=    -403.3008103     t=    76160.6
Qu      20566 E=   145918.3550838330 steps= 5873 RMS= 0.68069E-03 Markov E=    -403.3008103     t=    76185.3
Qu      20567 E=     -397.1543243048 steps=  441 RMS= 0.98885E-03 Markov E=    -403.3008103     t=    76186.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20568  did not converge
Qu      20568 E=     -400.8534994820 steps=  995 RMS= 0.53624E-02 Markov E=    -403.3008103     t=    76190.2
Qu      20569 E=     3318.3657979318 steps= 1043 RMS= 0.56488E-03 Markov E=    -403.3008103     t=    76193.7
Qu      20570 E=     -403.3533261038 steps=  749 RMS= 0.82586E-03 Markov E=    -403.3008103     t=    76196.3
Qu      20571 E=     -401.6609299958 steps=  421 RMS= 0.59699E-03 Markov E=    -403.3533261     t=    76197.4
Qu      20572 E=     -403.3504838455 steps=  357 RMS= 0.74804E-03 Markov E=    -403.3533261     t=    76198.3
Qu      20573 E=     -399.1895202012 steps=  762 RMS= 0.98322E-03 Markov E=    -403.3504838     t=    76200.9
Qu      20574 E=     -403.3014253322 steps=  624 RMS= 0.79024E-03 Markov E=    -403.3504838     t=    76202.9
Qu      20575 E=     -387.4796659668 steps=  492 RMS= 0.99635E-03 Markov E=    -403.3014253     t=    76204.3
WARNING - Quench   20576  did not converge
Qu      20576 E=  1009161.7106384640 steps=10000 RMS= 0.19213     Markov E=    -403.3014253     t=    76246.5
Qu      20577 E=     -403.3044382769 steps=  581 RMS= 0.86500E-03 Markov E=    -403.3014253     t=    76248.4
Qu      20578 E=     -394.9602219554 steps=  430 RMS= 0.98793E-03 Markov E=    -403.3044383     t=    76249.5
Qu      20579 E=     -398.9375271323 steps=  617 RMS= 0.94831E-03 Markov E=    -403.3044383     t=    76251.5
Qu      20580 E=     -403.3014172698 steps=  853 RMS= 0.98320E-03 Markov E=    -403.3044383     t=    76254.4
Qu      20581 E=     -397.9951007735 steps=  679 RMS= 0.75909E-03 Markov E=    -403.3014173     t=    76256.6
Qu      20582 E=     -380.9219606465 steps=  801 RMS= 0.92121E-03 Markov E=    -403.3014173     t=    76259.2
Qu      20583 E=     -399.8457021374 steps=  689 RMS= 0.79311E-03 Markov E=    -403.3014173     t=    76261.5
Qu      20584 E=     -403.3504668237 steps=  393 RMS= 0.80752E-03 Markov E=    -403.3014173     t=    76262.6
Qu      20585 E=     -389.5866515524 steps=  661 RMS= 0.93074E-03 Markov E=    -403.3504668     t=    76264.7
Qu      20586 E=     -397.3963921670 steps=  436 RMS= 0.88237E-03 Markov E=    -403.3504668     t=    76265.9
Qu      20587 E=     -403.3014463445 steps=  915 RMS= 0.76988E-03 Markov E=    -403.3504668     t=    76269.2
Qu      20588 E=     -403.3504715617 steps=  417 RMS= 0.89758E-03 Markov E=    -403.3014463     t=    76270.3
Qu      20589 E=     -403.3008067744 steps=  708 RMS= 0.61689E-03 Markov E=    -403.3504716     t=    76272.7
Qu      20590 E=     -388.4676726463 steps=  471 RMS= 0.97490E-03 Markov E=    -403.3008068     t=    76274.1
Qu      20591 E=     -377.3316976294 steps=  534 RMS= 0.98349E-03 Markov E=    -403.3008068     t=    76275.6
Qu      20592 E=     -403.3007876026 steps=  372 RMS= 0.90004E-03 Markov E=    -403.3008068     t=    76276.6
Qu      20593 E=     -391.7111091416 steps=  430 RMS= 0.88474E-03 Markov E=    -403.3007876     t=    76277.8
Qu      20594 E=     -396.6952358776 steps=  628 RMS= 0.97255E-03 Markov E=    -403.3007876     t=    76279.8
Qu      20595 E=     -391.7388249467 steps=  899 RMS= 0.75117E-03 Markov E=    -403.3007876     t=    76282.9
Qu      20596 E=     -387.3801505556 steps=  761 RMS= 0.88820E-03 Markov E=    -403.3007876     t=    76285.5
Qu      20597 E=     -397.6203884916 steps=  884 RMS= 0.97813E-03 Markov E=    -403.3007876     t=    76288.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20598  did not converge
Qu      20598 E=     -387.1299387742 steps=  994 RMS= 0.99227E-02 Markov E=    -403.3007876     t=    76292.4
Qu      20599 E=     -396.4155600485 steps=  559 RMS= 0.87632E-03 Markov E=    -403.3007876     t=    76294.1
Qu      20600 E=     -399.8473457356 steps=  482 RMS= 0.86497E-03 Markov E=    -403.3007876     t=    76295.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      20601 E=     -395.5376166051 steps=  411 RMS= 0.94694E-03 Markov E=    -399.8473457     t=    76296.5
WARNING - Quench   20602  did not converge
Qu      20602 E=   969214.8064208451 steps=10000 RMS=  1.5932     Markov E=    -399.8473457     t=    76340.9
Qu      20603 E=     -394.8216066124 steps=  453 RMS= 0.90807E-03 Markov E=    -399.8473457     t=    76342.2
Qu      20604 E=     -399.8593694481 steps=  516 RMS= 0.97988E-03 Markov E=    -399.8473457     t=    76343.7
Qu      20605 E=     -401.0032872273 steps=  432 RMS= 0.90708E-03 Markov E=    -399.8593694     t=    76344.9
Qu      20606 E=     -400.2920177144 steps=  463 RMS= 0.85696E-03 Markov E=    -401.0032872     t=    76346.3
Qu      20607 E=     -400.1211050711 steps=  673 RMS= 0.84879E-03 Markov E=    -401.0032872     t=    76348.5
Qu      20608 E=     -398.9321630664 steps=  765 RMS= 0.96826E-03 Markov E=    -400.1211051     t=    76351.2
Qu      20609 E=     -397.8781667550 steps=  591 RMS= 0.96352E-03 Markov E=    -398.9321631     t=    76353.0
Qu      20610 E=     -399.2459710876 steps=  758 RMS= 0.94934E-03 Markov E=    -398.9321631     t=    76355.5
WARNING - Quench   20611  did not converge
Qu      20611 E=  1697930.8919117350 steps=10000 RMS=  3.8992     Markov E=    -399.2459711     t=    76398.3
Qu      20612 E=     -400.1833054791 steps=  643 RMS= 0.81534E-03 Markov E=    -399.2459711     t=    76400.3
Qu      20613 E=     -400.4949801175 steps=  510 RMS= 0.96002E-03 Markov E=    -400.1833055     t=    76401.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20614  did not converge
Qu      20614 E=     -400.4950154773 steps=  981 RMS= 0.50278E-02 Markov E=    -400.4949801     t=    76405.2
Qu      20615 E=     -400.5056491688 steps=  481 RMS= 0.96434E-03 Markov E=    -400.4950155     t=    76406.6
Qu      20616 E=     -394.2659090596 steps=  824 RMS= 0.90562E-03 Markov E=    -400.5056492     t=    76409.3
Qu      20617 E=     -397.3747963893 steps=  433 RMS= 0.89085E-03 Markov E=    -400.5056492     t=    76410.4
Qu      20618 E=     -400.3984663748 steps=  608 RMS= 0.97705E-03 Markov E=    -400.5056492     t=    76412.3
Qu      20619 E=     -397.2357537683 steps=  438 RMS= 0.97690E-03 Markov E=    -400.3984664     t=    76413.4
Qu      20620 E=     -400.3984776664 steps=  681 RMS= 0.63091E-03 Markov E=    -400.3984664     t=    76415.6
Qu      20621 E=     -397.3108780165 steps=  624 RMS= 0.90744E-03 Markov E=    -400.3984777     t=    76417.5
Qu      20622 E=     -400.4068981376 steps=  717 RMS= 0.84812E-03 Markov E=    -400.3984777     t=    76419.8
Qu      20623 E=     -400.3984541492 steps=  494 RMS= 0.89086E-03 Markov E=    -400.4068981     t=    76421.2
Qu      20624 E=     -397.8872460014 steps=  794 RMS= 0.97503E-03 Markov E=    -400.3984541     t=    76423.8
Qu      20625 E=     -399.5230056399 steps=  515 RMS= 0.57804E-03 Markov E=    -397.8872460     t=    76425.3
Qu      20626 E=   147338.6668286972 steps= 5229 RMS= 0.84615E-03 Markov E=    -399.5230056     t=    76447.8
Qu      20627 E=     -400.8537757584 steps=  918 RMS= 0.58336E-03 Markov E=    -399.5230056     t=    76451.0
Qu      20628 E=     -396.0457532914 steps=  568 RMS= 0.83977E-03 Markov E=    -400.8537758     t=    76452.7
Qu      20629 E=     -400.8537451945 steps=  450 RMS= 0.90866E-03 Markov E=    -400.8537758     t=    76453.9
Qu      20630 E=     -395.0818462706 steps=  707 RMS= 0.98580E-03 Markov E=    -400.8537452     t=    76456.3
Qu      20631 E=     -399.2426288513 steps=  505 RMS= 0.99197E-03 Markov E=    -400.8537452     t=    76457.7
Qu      20632 E=     -399.5229800374 steps=  624 RMS= 0.83093E-03 Markov E=    -399.2426289     t=    76459.7
Qu      20633 E=     -393.7817172789 steps=  433 RMS= 0.80716E-03 Markov E=    -399.5229800     t=    76460.8
Qu      20634 E=     -395.3947281205 steps=  690 RMS= 0.91581E-03 Markov E=    -399.5229800     t=    76463.1
Qu      20635 E=     -396.3776367169 steps=  611 RMS= 0.77831E-03 Markov E=    -399.5229800     t=    76465.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20636  did not converge
Qu      20636 E=   415857.3183160390 steps= 5730 RMS= 0.38604E-02 Markov E=    -399.5229800     t=    76488.5
Qu      20637 E=     -397.1062848681 steps=  864 RMS= 0.56648E-03 Markov E=    -399.5229800     t=    76491.5
Qu      20638 E=     -396.8998842251 steps=  480 RMS= 0.83470E-03 Markov E=    -397.1062849     t=    76492.8
Qu      20639 E=     -395.9304680902 steps=  457 RMS= 0.84003E-03 Markov E=    -396.8998842     t=    76494.1
Qu      20640 E=     -395.6210696686 steps=  736 RMS= 0.70365E-03 Markov E=    -395.9304681     t=    76496.5
WARNING - Quench   20641  did not converge
Qu      20641 E=  1266396.8392952930 steps=10000 RMS=  2.7648     Markov E=    -395.6210697     t=    76538.3
Qu      20642 E=     -396.9000444630 steps=  517 RMS= 0.94054E-03 Markov E=    -395.6210697     t=    76539.8
Qu      20643 E=     -396.8998914567 steps=  460 RMS= 0.85548E-03 Markov E=    -396.9000445     t=    76541.0
Qu      20644 E=     -398.3486856558 steps=  786 RMS= 0.78591E-03 Markov E=    -396.8998915     t=    76543.6
Qu      20645 E=     -393.9374920726 steps=  558 RMS= 0.89521E-03 Markov E=    -398.3486857     t=    76545.3
Qu      20646 E=     -394.5160737459 steps=  654 RMS= 0.95532E-03 Markov E=    -398.3486857     t=    76547.4
Qu      20647 E=     -396.3977900969 steps=  449 RMS= 0.95346E-03 Markov E=    -394.5160737     t=    76548.6
Qu      20648 E=     -392.0829734357 steps=  760 RMS= 0.96524E-03 Markov E=    -396.3977901     t=    76551.1
Qu      20649 E=     -391.6626111993 steps=  733 RMS= 0.90655E-03 Markov E=    -396.3977901     t=    76553.6
Qu      20650 E=     -397.1227952677 steps=  694 RMS= 0.84490E-03 Markov E=    -396.3977901     t=    76555.8
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      20651 E=     -378.2085864778 steps=  792 RMS= 0.81356E-03 Markov E=    -397.1227953     t=    76558.4
WARNING - Quench   20652  did not converge
Qu      20652 E=  1674831.7999527970 steps=10000 RMS=  1.6452     Markov E=    -397.1227953     t=    76601.3
Qu      20653 E=     -395.9979754786 steps=  685 RMS= 0.93754E-03 Markov E=    -397.1227953     t=    76603.5
Qu      20654 E=     -397.2793978488 steps=  713 RMS= 0.92243E-03 Markov E=    -395.9979755     t=    76605.8
Qu      20655 E=     -398.3092206560 steps=  707 RMS= 0.76897E-03 Markov E=    -397.2793978     t=    76608.1
Qu      20656 E=     -396.1952912237 steps=  657 RMS= 0.91195E-03 Markov E=    -398.3092207     t=    76610.1
WARNING - Quench   20657  did not converge
Qu      20657 E=  1032371.7792188090 steps=10000 RMS= 0.54956     Markov E=    -398.3092207     t=    76653.0
Qu      20658 E=     -397.2715286357 steps=  936 RMS= 0.64086E-03 Markov E=    -398.3092207     t=    76656.3
Qu      20659 E=     -401.0505040220 steps=  559 RMS= 0.95854E-03 Markov E=    -398.3092207     t=    76658.0
Qu      20660 E=     -399.4015025868 steps=  823 RMS= 0.94799E-03 Markov E=    -401.0505040     t=    76660.8
Qu      20661 E=     -397.8381270995 steps=  747 RMS= 0.78522E-03 Markov E=    -401.0505040     t=    76663.2
Qu      20662 E=     -397.4911046359 steps=  707 RMS= 0.96660E-03 Markov E=    -401.0505040     t=    76665.5
Qu      20663 E=     -382.4419777172 steps=  864 RMS= 0.91984E-03 Markov E=    -401.0505040     t=    76668.2
Qu      20664 E=     -395.9745085390 steps=  852 RMS= 0.94203E-03 Markov E=    -401.0505040     t=    76671.2
Qu      20665 E=     -390.7006027975 steps=  847 RMS= 0.99569E-03 Markov E=    -401.0505040     t=    76673.9
Qu      20666 E=     -395.4699861689 steps=  608 RMS= 0.77679E-03 Markov E=    -401.0505040     t=    76675.8
Qu      20667 E=     -392.4061735839 steps=  671 RMS= 0.98557E-03 Markov E=    -401.0505040     t=    76678.0
Qu      20668 E=     -398.2116098158 steps=  873 RMS= 0.84032E-03 Markov E=    -401.0505040     t=    76680.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20669  did not converge
Qu      20669 E=     -395.6675806916 steps=  997 RMS= 0.14719E-01 Markov E=    -401.0505040     t=    76684.4
Qu      20670 E=     -377.7109049951 steps=  983 RMS= 0.89118E-03 Markov E=    -401.0505040     t=    76687.7
Qu      20671 E=     -401.4866062473 steps=  802 RMS= 0.53636E-03 Markov E=    -401.0505040     t=    76690.4
Qu      20672 E=     -378.3006378669 steps=  789 RMS= 0.90721E-03 Markov E=    -401.4866062     t=    76692.8
Qu      20673 E=     -391.1258598421 steps=  748 RMS= 0.92510E-03 Markov E=    -401.4866062     t=    76695.2
Qu      20674 E=     -401.4751348613 steps=  515 RMS= 0.83540E-03 Markov E=    -401.4866062     t=    76696.8
Qu      20675 E=     -401.4751409371 steps=  400 RMS= 0.98380E-03 Markov E=    -401.4751349     t=    76697.8
Qu      20676 E=     -399.9105590842 steps=  705 RMS= 0.83559E-03 Markov E=    -401.4751409     t=    76700.2
Qu      20677 E=     -398.6020288092 steps=  620 RMS= 0.94670E-03 Markov E=    -401.4751409     t=    76702.1
Qu      20678 E=     -400.7666002602 steps=  756 RMS= 0.72233E-03 Markov E=    -401.4751409     t=    76704.8
WARNING - Quench   20679  did not converge
Qu      20679 E=   404222.7436198571 steps=10000 RMS=  1.1824     Markov E=    -400.7666003     t=    76747.6
Qu      20680 E=     -396.4566789685 steps=  732 RMS= 0.88720E-03 Markov E=    -400.7666003     t=    76749.9
Qu      20681 E=     -384.7482530014 steps=  763 RMS= 0.97980E-03 Markov E=    -400.7666003     t=    76752.4
Qu      20682 E=     -396.5598918300 steps=  596 RMS= 0.76851E-03 Markov E=    -400.7666003     t=    76754.3
Qu      20683 E=     -398.0619575453 steps=  518 RMS= 0.93105E-03 Markov E=    -400.7666003     t=    76755.8
WARNING - Quench   20684  did not converge
Qu      20684 E= 13247038.4992275800 steps=10000 RMS=  25.839     Markov E=    -398.0619575     t=    76799.9
Qu      20685 E=     -400.3935550121 steps=  634 RMS= 0.83472E-03 Markov E=    -398.0619575     t=    76801.9
Qu      20686 E=     -400.4103551156 steps=  627 RMS= 0.68677E-03 Markov E=    -400.3935550     t=    76804.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20687  did not converge
Qu      20687 E=     1550.4952885354 steps=  992 RMS= 0.21815E-02 Markov E=    -400.4103551     t=    76807.7
Qu      20688 E=     -400.3943237627 steps=  762 RMS= 0.92425E-03 Markov E=    -400.4103551     t=    76810.2
Qu      20689 E=     -396.6985394076 steps=  676 RMS= 0.99197E-03 Markov E=    -400.3943238     t=    76812.4
Qu      20690 E=     -400.3935631732 steps=  376 RMS= 0.89466E-03 Markov E=    -400.3943238     t=    76813.3
Qu      20691 E=     -392.2307075920 steps=  805 RMS= 0.91893E-03 Markov E=    -400.3935632     t=    76816.1
Qu      20692 E=     -398.8662658515 steps=  722 RMS= 0.86439E-03 Markov E=    -400.3935632     t=    76818.4
Qu      20693 E=     -396.6643430937 steps=  433 RMS= 0.84091E-03 Markov E=    -398.8662659     t=    76819.6
Qu      20694 E=     -395.8911502854 steps=  515 RMS= 0.65352E-03 Markov E=    -396.6643431     t=    76821.1
Qu      20695 E=     2981.8752247082 steps=  689 RMS= 0.87545E-03 Markov E=    -396.6643431     t=    76823.3
Qu      20696 E=     -394.9049758913 steps=  479 RMS= 0.98778E-03 Markov E=    -396.6643431     t=    76824.7
Qu      20697 E=     -392.8781030046 steps=  429 RMS= 0.97772E-03 Markov E=    -396.6643431     t=    76825.9
Qu      20698 E=     3283.1319425956 steps=  793 RMS= 0.81744E-03 Markov E=    -396.6643431     t=    76828.6
Qu      20699 E=     -393.5501324674 steps=  517 RMS= 0.84374E-03 Markov E=    -396.6643431     t=    76830.1
Qu      20700 E=     -389.4661051772 steps=  749 RMS= 0.66209E-03 Markov E=    -396.6643431     t=    76832.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      20701 E=     -388.7954957165 steps=  822 RMS= 0.89368E-03 Markov E=    -396.6643431     t=    76835.4
Qu      20702 E=     -396.6643257090 steps=  421 RMS= 0.96255E-03 Markov E=    -396.6643431     t=    76836.5
Qu      20703 E=     -400.6345326130 steps=  659 RMS= 0.96926E-03 Markov E=    -396.6643257     t=    76838.6
Qu      20704 E=     -397.6042886562 steps=  719 RMS= 0.90130E-03 Markov E=    -400.6345326     t=    76840.9
Qu      20705 E=     -396.8236762406 steps=  495 RMS= 0.93434E-03 Markov E=    -400.6345326     t=    76842.4
Qu      20706 E=     -380.8501490297 steps=  754 RMS= 0.95042E-03 Markov E=    -400.6345326     t=    76844.8
Qu      20707 E=     -398.1102154366 steps=  744 RMS= 0.85699E-03 Markov E=    -400.6345326     t=    76847.4
Qu      20708 E=     -400.7566055450 steps=  579 RMS= 0.79173E-03 Markov E=    -400.6345326     t=    76849.1
Qu      20709 E=     -400.7651017351 steps=  783 RMS= 0.85198E-03 Markov E=    -400.7566055     t=    76851.8
Qu      20710 E=     -397.3620079017 steps=  776 RMS= 0.95569E-03 Markov E=    -400.7651017     t=    76854.4
Qu      20711 E=     -396.8237129507 steps=  586 RMS= 0.84680E-03 Markov E=    -400.7651017     t=    76856.2
Qu      20712 E=     -394.4829010896 steps=  508 RMS= 0.79786E-03 Markov E=    -396.8237130     t=    76857.7
Qu      20713 E=     -388.3136751930 steps=  840 RMS= 0.90610E-03 Markov E=    -394.4829011     t=    76860.5
Qu      20714 E=     -394.9165213290 steps=  478 RMS= 0.92147E-03 Markov E=    -394.4829011     t=    76861.9
Qu      20715 E=     -398.6739093868 steps=  900 RMS= 0.81417E-03 Markov E=    -394.9165213     t=    76865.1
Qu      20716 E=     -400.3898566474 steps=  894 RMS= 0.86452E-03 Markov E=    -398.6739094     t=    76868.2
Qu      20717 E=     -393.6290546507 steps=  827 RMS= 0.93159E-03 Markov E=    -400.3898566     t=    76871.1
Qu      20718 E=     -394.2527220853 steps=  747 RMS= 0.96503E-03 Markov E=    -400.3898566     t=    76873.6
Qu      20719 E=     -400.3935463374 steps=  458 RMS= 0.89296E-03 Markov E=    -400.3898566     t=    76874.9
Qu      20720 E=     -398.0619825663 steps=  625 RMS= 0.91657E-03 Markov E=    -400.3935463     t=    76876.9
Qu      20721 E=     -400.3935588070 steps=  369 RMS= 0.75889E-03 Markov E=    -400.3935463     t=    76877.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20722  did not converge
Qu      20722 E=   429917.8652255905 steps= 6620 RMS= 0.31713E-02 Markov E=    -400.3935588     t=    76906.5
Qu      20723 E=     -398.0619414352 steps=  666 RMS= 0.96735E-03 Markov E=    -400.3935588     t=    76908.7
Qu      20724 E=     -400.3935574565 steps=  624 RMS= 0.95792E-03 Markov E=    -400.3935588     t=    76910.7
Qu      20725 E=     -396.3179781411 steps=  796 RMS= 0.76206E-03 Markov E=    -400.3935575     t=    76913.4
Qu      20726 E=     -396.7979602069 steps=  905 RMS= 0.68758E-03 Markov E=    -400.3935575     t=    76916.6
Qu      20727 E=     -400.3935658342 steps=  415 RMS= 0.80259E-03 Markov E=    -400.3935575     t=    76917.8
Qu      20728 E=     3277.5888589654 steps= 1107 RMS= 0.64337E-03 Markov E=    -400.3935658     t=    76921.7
Qu      20729 E=     -393.8553452268 steps=  476 RMS= 0.93116E-03 Markov E=    -400.3935658     t=    76923.1
Qu      20730 E=     -400.7666025669 steps=  523 RMS= 0.86103E-03 Markov E=    -400.3935658     t=    76924.6
Qu      20731 E=     -396.5727927258 steps=  744 RMS= 0.95329E-03 Markov E=    -400.7666026     t=    76927.0
Qu      20732 E=     -394.5753636637 steps=  721 RMS= 0.89798E-03 Markov E=    -400.7666026     t=    76929.5
Qu      20733 E=     -398.7345211658 steps=  743 RMS= 0.63375E-03 Markov E=    -400.7666026     t=    76931.9
Qu      20734 E=     -400.3305460239 steps=  641 RMS= 0.82727E-03 Markov E=    -400.7666026     t=    76934.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20735  did not converge
Qu      20735 E=     -402.2635995884 steps=  993 RMS= 0.43351E-02 Markov E=    -400.3305460     t=    76937.7
Qu      20736 E=     2979.6225699469 steps= 1208 RMS= 0.97376E-03 Markov E=    -402.2635996     t=    76942.2
Qu      20737 E=     -398.6257451950 steps=  811 RMS= 0.75402E-03 Markov E=    -402.2635996     t=    76944.9
Qu      20738 E=     -402.8880064043 steps=  638 RMS= 0.80916E-03 Markov E=    -402.2635996     t=    76946.9
Qu      20739 E=     -374.6539259769 steps=  715 RMS= 0.99692E-03 Markov E=    -402.8880064     t=    76949.3
Qu      20740 E=     -392.9083859479 steps=  782 RMS= 0.70694E-03 Markov E=    -402.8880064     t=    76952.0
Qu      20741 E=     -398.2975802574 steps=  669 RMS= 0.85121E-03 Markov E=    -402.8880064     t=    76954.2
Qu      20742 E=     -399.1096877114 steps=  746 RMS= 0.74883E-03 Markov E=    -402.8880064     t=    76956.7
Qu      20743 E=     -402.8900569782 steps=  494 RMS= 0.94053E-03 Markov E=    -402.8880064     t=    76958.1
Qu      20744 E=     -402.0240105818 steps=  671 RMS= 0.84347E-03 Markov E=    -402.8900570     t=    76960.3
Qu      20745 E=     -399.6761795966 steps=  973 RMS= 0.64696E-03 Markov E=    -402.8900570     t=    76963.8
Qu      20746 E=     3266.9689412949 steps=  763 RMS= 0.95002E-03 Markov E=    -402.8900570     t=    76966.5
Qu      20747 E=     3271.7430973777 steps=  690 RMS= 0.94824E-03 Markov E=    -402.8900570     t=    76968.8
Qu      20748 E=     -402.8510163229 steps=  628 RMS= 0.98994E-03 Markov E=    -402.8900570     t=    76970.8
Qu      20749 E=     -402.8900282242 steps=  568 RMS= 0.94272E-03 Markov E=    -402.8510163     t=    76972.6
Qu      20750 E=     -390.6040856437 steps=  540 RMS= 0.93686E-03 Markov E=    -402.8900282     t=    76974.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      20751 E=     -398.5022395947 steps=  787 RMS= 0.92411E-03 Markov E=    -402.8900282     t=    76977.0
Qu      20752 E=     -402.8899567630 steps=  680 RMS= 0.99696E-03 Markov E=    -402.8900282     t=    76979.2
Qu      20753 E=     -402.8899022138 steps=  869 RMS= 0.79940E-03 Markov E=    -402.8899568     t=    76982.3
Qu      20754 E=   150010.0750856834 steps= 4561 RMS= 0.50981E-03 Markov E=    -402.8899022     t=    77001.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20755  did not converge
Qu      20755 E=     -399.6238131558 steps=  995 RMS=  813.69     Markov E=    -402.8899022     t=    77005.4
Qu      20756 E=     -392.0456350198 steps=  848 RMS= 0.76946E-03 Markov E=    -402.8899022     t=    77008.4
Qu      20757 E=     -397.6229794680 steps=  482 RMS= 0.83110E-03 Markov E=    -402.8899022     t=    77009.8
Qu      20758 E=     -403.9707811725 steps=  675 RMS= 0.83759E-03 Markov E=    -402.8899022     t=    77012.0
Qu      20759 E=     -400.7996586475 steps=  689 RMS= 0.95000E-03 Markov E=    -403.9707812     t=    77014.3
Qu      20760 E=     -402.2482960191 steps=  379 RMS= 0.79465E-03 Markov E=    -403.9707812     t=    77015.3
Qu      20761 E=     -394.1181527602 steps=  743 RMS= 0.96185E-03 Markov E=    -403.9707812     t=    77017.9
Qu      20762 E=     -400.7019346969 steps=  700 RMS= 0.97729E-03 Markov E=    -403.9707812     t=    77020.2
Qu      20763 E=     -393.7465199037 steps=  611 RMS= 0.99857E-03 Markov E=    -403.9707812     t=    77022.2
Qu      20764 E=     -403.9671917528 steps=  397 RMS= 0.94413E-03 Markov E=    -403.9707812     t=    77023.3
Qu      20765 E=     -402.2559022512 steps=  467 RMS= 0.97233E-03 Markov E=    -403.9671918     t=    77024.6
Qu      20766 E=     -381.5537595602 steps=  751 RMS= 0.89718E-03 Markov E=    -403.9671918     t=    77027.2
Qu      20767 E=     -403.6117248582 steps=  449 RMS= 0.98169E-03 Markov E=    -403.9671918     t=    77028.5
Qu      20768 E=     -399.5874852891 steps=  538 RMS= 0.93362E-03 Markov E=    -403.6117249     t=    77030.1
Qu      20769 E=     -403.6117421629 steps=  455 RMS= 0.94653E-03 Markov E=    -403.6117249     t=    77031.5
Qu      20770 E=     -389.7970084928 steps=  795 RMS= 0.79285E-03 Markov E=    -403.6117422     t=    77034.2
Qu      20771 E=     -403.6117539233 steps=  611 RMS= 0.99500E-03 Markov E=    -403.6117422     t=    77036.2
Qu      20772 E=     -401.8579363233 steps=  442 RMS= 0.69088E-03 Markov E=    -403.6117539     t=    77037.5
Qu      20773 E=     -398.1407022839 steps=  808 RMS= 0.70037E-03 Markov E=    -401.8579363     t=    77040.3
Qu      20774 E=     -400.4405431353 steps=  629 RMS= 0.79828E-03 Markov E=    -401.8579363     t=    77042.4
Qu      20775 E=     -400.5188702344 steps=  595 RMS= 0.95705E-03 Markov E=    -400.4405431     t=    77044.3
Qu      20776 E=     -398.1656335678 steps=  577 RMS= 0.93550E-03 Markov E=    -400.5188702     t=    77046.2
Qu      20777 E=     -374.2998715588 steps=  453 RMS= 0.95623E-03 Markov E=    -400.5188702     t=    77047.4
Qu      20778 E=     -401.4289406312 steps=  392 RMS= 0.93857E-03 Markov E=    -400.5188702     t=    77048.5
Qu      20779 E=     -385.7976641443 steps=  759 RMS= 0.91076E-03 Markov E=    -401.4289406     t=    77051.1
Qu      20780 E=     -395.2523515491 steps=  633 RMS= 0.89601E-03 Markov E=    -401.4289406     t=    77053.2
Qu      20781 E=     -399.3945109295 steps=  386 RMS= 0.90555E-03 Markov E=    -401.4289406     t=    77054.2
Qu      20782 E=     -399.1589139671 steps=  423 RMS= 0.97239E-03 Markov E=    -401.4289406     t=    77055.4
Qu      20783 E=     -401.4289619340 steps=  414 RMS= 0.91803E-03 Markov E=    -401.4289406     t=    77056.5
Qu      20784 E=     -379.3862806231 steps= 1005 RMS= 0.99978E-03 Markov E=    -401.4289619     t=    77060.2
Qu      20785 E=     -384.5827938467 steps=  658 RMS= 0.89816E-03 Markov E=    -401.4289619     t=    77062.4
WARNING - Quench   20786  did not converge
Qu      20786 E=  1169110.2657079490 steps=10000 RMS=  20.280     Markov E=    -401.4289619     t=    77106.4
Qu      20787 E=     -394.1564211113 steps=  572 RMS= 0.87611E-03 Markov E=    -401.4289619     t=    77108.2
Qu      20788 E=     -394.5824386110 steps= 1022 RMS= 0.93656E-03 Markov E=    -401.4289619     t=    77111.9
Qu      20789 E=     -393.5017634167 steps=  604 RMS= 0.92101E-03 Markov E=    -401.4289619     t=    77113.9
Qu      20790 E=     -393.1249002989 steps=  589 RMS= 0.65675E-03 Markov E=    -401.4289619     t=    77115.7
Qu      20791 E=     -398.5283856093 steps=  916 RMS= 0.87881E-03 Markov E=    -401.4289619     t=    77118.8
Qu      20792 E=     -393.7423251648 steps=  881 RMS= 0.50065E-03 Markov E=    -401.4289619     t=    77122.0
Qu      20793 E=   152610.6193125876 steps= 4484 RMS= 0.63580E-03 Markov E=    -401.4289619     t=    77141.1
Qu      20794 E=     -401.8928055888 steps=  476 RMS= 0.98468E-03 Markov E=    -401.4289619     t=    77142.5
Qu      20795 E=     -387.2948314239 steps=  916 RMS= 0.92155E-03 Markov E=    -401.8928056     t=    77145.8
Qu      20796 E=     -401.8928200350 steps=  656 RMS= 0.96851E-03 Markov E=    -401.8928056     t=    77148.0
Qu      20797 E=     -393.1982560027 steps=  805 RMS= 0.73339E-03 Markov E=    -401.8928200     t=    77150.8
Qu      20798 E=     -380.0155975088 steps=  705 RMS= 0.93435E-03 Markov E=    -401.8928200     t=    77153.2
Qu      20799 E=     -382.5603230706 steps= 1004 RMS= 0.88080E-03 Markov E=    -401.8928200     t=    77157.0
Qu      20800 E=     2104.3834842641 steps=  823 RMS= 0.80306E-03 Markov E=    -401.8928200     t=    77159.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      20801 E=     -389.4324740356 steps=  829 RMS= 0.89559E-03 Markov E=    -401.8928200     t=    77162.6
Qu      20802 E=     -397.8287306223 steps=  747 RMS= 0.53539E-03 Markov E=    -401.8928200     t=    77165.1
Qu      20803 E=     -400.0520121679 steps=  489 RMS= 0.98234E-03 Markov E=    -401.8928200     t=    77166.6
Qu      20804 E=     -401.4215061901 steps=  723 RMS= 0.66154E-03 Markov E=    -401.8928200     t=    77169.1
Qu      20805 E=     -399.4672406841 steps=  801 RMS= 0.92941E-03 Markov E=    -401.4215062     t=    77171.9
Qu      20806 E=     -378.7360403940 steps=  601 RMS= 0.80991E-03 Markov E=    -401.4215062     t=    77173.8
Qu      20807 E=     -392.1397569440 steps=  775 RMS= 0.84161E-03 Markov E=    -401.4215062     t=    77176.4
Qu      20808 E=     -400.8294797395 steps=  836 RMS= 0.89931E-03 Markov E=    -401.4215062     t=    77179.4
Qu      20809 E=     -400.5722615528 steps=  438 RMS= 0.88885E-03 Markov E=    -400.8294797     t=    77180.6
Qu      20810 E=     -393.6464896344 steps=  605 RMS= 0.93225E-03 Markov E=    -400.5722616     t=    77182.6
Qu      20811 E=     -399.4328266371 steps=  709 RMS= 0.60631E-03 Markov E=    -400.5722616     t=    77184.9
Qu      20812 E=     -400.0540322536 steps=  744 RMS= 0.96573E-03 Markov E=    -400.5722616     t=    77187.5
Qu      20813 E=     -402.9445050284 steps=  606 RMS= 0.83624E-03 Markov E=    -400.5722616     t=    77189.5
Qu      20814 E=     -398.6852848492 steps=  903 RMS= 0.74742E-03 Markov E=    -402.9445050     t=    77192.8
Qu      20815 E=     -400.2044867868 steps=  406 RMS= 0.97444E-03 Markov E=    -402.9445050     t=    77193.9
Qu      20816 E=     -392.1642734839 steps=  754 RMS= 0.96051E-03 Markov E=    -402.9445050     t=    77196.4
Qu      20817 E=     -377.5265287332 steps=  984 RMS= 0.93994E-03 Markov E=    -402.9445050     t=    77200.0
Qu      20818 E=     -396.1772707458 steps=  817 RMS= 0.90833E-03 Markov E=    -402.9445050     t=    77202.8
Qu      20819 E=     -402.4571364990 steps=  470 RMS= 0.85996E-03 Markov E=    -402.9445050     t=    77204.2
Qu      20820 E=     -398.9783236818 steps=  540 RMS= 0.67284E-03 Markov E=    -402.9445050     t=    77205.8
Qu      20821 E=     -398.7325882235 steps=  526 RMS= 0.95344E-03 Markov E=    -402.9445050     t=    77207.4
Qu      20822 E=     -396.6928078482 steps=  921 RMS= 0.84009E-03 Markov E=    -402.9445050     t=    77210.6
Qu      20823 E=     -384.7031837442 steps=  796 RMS= 0.98404E-03 Markov E=    -402.9445050     t=    77213.2
Qu      20824 E=     -403.2178804825 steps=  393 RMS= 0.86451E-03 Markov E=    -402.9445050     t=    77214.2
Qu      20825 E=     -403.2178776955 steps=  343 RMS= 0.78607E-03 Markov E=    -403.2178805     t=    77215.1
Qu      20826 E=     -403.2178637023 steps=  342 RMS= 0.91182E-03 Markov E=    -403.2178777     t=    77216.0
Qu      20827 E=     -390.6973370033 steps=  653 RMS= 0.65735E-03 Markov E=    -403.2178637     t=    77218.2
Qu      20828 E=     -403.2178673828 steps=  458 RMS= 0.99829E-03 Markov E=    -403.2178637     t=    77219.5
Qu      20829 E=     -400.6309696690 steps=  732 RMS= 0.98925E-03 Markov E=    -403.2178674     t=    77222.0
Qu      20830 E=     -388.0498678353 steps=  780 RMS= 0.76980E-03 Markov E=    -403.2178674     t=    77224.6
Qu      20831 E=     -390.4372394193 steps=  530 RMS= 0.98298E-03 Markov E=    -403.2178674     t=    77226.3
Qu      20832 E=     -403.2178815809 steps=  580 RMS= 0.88732E-03 Markov E=    -403.2178674     t=    77228.1
Qu      20833 E=     -398.8021152368 steps=  695 RMS= 0.86314E-03 Markov E=    -403.2178816     t=    77230.4
Qu      20834 E=     -396.1200734448 steps=  727 RMS= 0.66382E-03 Markov E=    -403.2178816     t=    77232.8
Qu      20835 E=     -381.4311742553 steps=  681 RMS= 0.98230E-03 Markov E=    -403.2178816     t=    77235.1
Qu      20836 E=     -388.9573036173 steps=  721 RMS= 0.84471E-03 Markov E=    -403.2178816     t=    77237.7
Qu      20837 E=     -392.3721710512 steps= 1216 RMS= 0.69136E-03 Markov E=    -403.2178816     t=    77242.2
Qu      20838 E=     -383.3045671471 steps=  825 RMS= 0.83311E-03 Markov E=    -403.2178816     t=    77245.1
Qu      20839 E=     -396.8929489135 steps=  922 RMS= 0.80905E-03 Markov E=    -403.2178816     t=    77248.4
Qu      20840 E=     -402.9445094804 steps=  713 RMS= 0.98941E-03 Markov E=    -403.2178816     t=    77250.9
Qu      20841 E=     -402.9444908035 steps=  614 RMS= 0.85600E-03 Markov E=    -402.9445095     t=    77252.9
Qu      20842 E=     -402.9445110039 steps=  902 RMS= 0.85303E-03 Markov E=    -402.9444908     t=    77256.1
Qu      20843 E=     -380.0644507931 steps=  942 RMS= 0.82901E-03 Markov E=    -402.9445110     t=    77259.4
Qu      20844 E=     -397.7622732018 steps=  467 RMS= 0.86209E-03 Markov E=    -402.9445110     t=    77260.8
Qu      20845 E=     -402.9445077113 steps=  487 RMS= 0.82199E-03 Markov E=    -402.9445110     t=    77262.2
Qu      20846 E=     -392.2384535287 steps=  781 RMS= 0.97263E-03 Markov E=    -402.9445077     t=    77265.0
Qu      20847 E=     -401.5133722772 steps=  393 RMS= 0.95324E-03 Markov E=    -402.9445077     t=    77266.0
Qu      20848 E=     -402.9444877161 steps=  407 RMS= 0.91266E-03 Markov E=    -402.9445077     t=    77267.2
Qu      20849 E=     2980.5435210182 steps=  661 RMS= 0.95847E-03 Markov E=    -402.9444877     t=    77269.3
Qu      20850 E=     -375.1757013162 steps=  694 RMS= 0.97821E-03 Markov E=    -402.9444877     t=    77271.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      20851 E=     -385.9102022708 steps=  708 RMS= 0.74363E-03 Markov E=    -402.9444877     t=    77273.9
Qu      20852 E=     -398.7508275407 steps=  624 RMS= 0.84715E-03 Markov E=    -402.9444877     t=    77275.9
Qu      20853 E=     -390.3737471972 steps=  808 RMS= 0.70793E-03 Markov E=    -402.9444877     t=    77278.8
Qu      20854 E=     -396.9935567724 steps=  511 RMS= 0.84219E-03 Markov E=    -402.9444877     t=    77280.3
Qu      20855 E=     -402.9444829631 steps=  393 RMS= 0.94261E-03 Markov E=    -402.9444877     t=    77281.4
Qu      20856 E=     -400.2044825582 steps=  415 RMS= 0.98954E-03 Markov E=    -402.9444830     t=    77282.5
Qu      20857 E=     -383.1619423001 steps=  537 RMS= 0.99177E-03 Markov E=    -402.9444830     t=    77284.2
Qu      20858 E=     -394.6172833979 steps=  578 RMS= 0.82937E-03 Markov E=    -402.9444830     t=    77286.0
Qu      20859 E=     -396.7879063535 steps=  684 RMS= 0.92134E-03 Markov E=    -402.9444830     t=    77288.3
Qu      20860 E=     -398.3407094027 steps=  566 RMS= 0.98029E-03 Markov E=    -402.9444830     t=    77290.1
Qu      20861 E=     -391.9286645681 steps=  835 RMS= 0.93558E-03 Markov E=    -402.9444830     t=    77292.8
Qu      20862 E=     -403.2178776341 steps=  431 RMS= 0.92485E-03 Markov E=    -402.9444830     t=    77294.0
Qu      20863 E=     -388.5471881013 steps=  515 RMS= 0.95836E-03 Markov E=    -403.2178776     t=    77295.6
Qu      20864 E=     -398.4137150041 steps=  706 RMS= 0.98164E-03 Markov E=    -403.2178776     t=    77298.0
Qu      20865 E=     -396.3131542883 steps=  434 RMS= 0.99953E-03 Markov E=    -403.2178776     t=    77299.2
Qu      20866 E=     -400.3434721558 steps= 1015 RMS= 0.87454E-03 Markov E=    -403.2178776     t=    77303.1
Qu      20867 E=     -396.0674145606 steps=  738 RMS= 0.98225E-03 Markov E=    -400.3434722     t=    77305.6
Qu      20868 E=     -392.6992488670 steps=  864 RMS= 0.72742E-03 Markov E=    -400.3434722     t=    77308.7
Qu      20869 E=     -394.5852746457 steps=  923 RMS= 0.98580E-03 Markov E=    -400.3434722     t=    77312.0
Qu      20870 E=     -400.3434615198 steps=  645 RMS= 0.99393E-03 Markov E=    -400.3434722     t=    77314.1
Qu      20871 E=     -400.3434743111 steps=  393 RMS= 0.83117E-03 Markov E=    -400.3434615     t=    77315.2
Qu      20872 E=     -372.9972426510 steps=  694 RMS= 0.99633E-03 Markov E=    -400.3434743     t=    77317.5
Qu      20873 E=     2801.8367270213 steps=  650 RMS= 0.86464E-03 Markov E=    -400.3434743     t=    77319.7
Qu      20874 E=     -400.3434736002 steps=  705 RMS= 0.98672E-03 Markov E=    -400.3434743     t=    77322.1
Qu      20875 E=     -400.3434720623 steps=  435 RMS= 0.89396E-03 Markov E=    -400.3434736     t=    77323.4
Qu      20876 E=     -393.7763346084 steps=  630 RMS= 0.77331E-03 Markov E=    -400.3434721     t=    77325.5
Qu      20877 E=     -386.7141703443 steps=  723 RMS= 0.76439E-03 Markov E=    -400.3434721     t=    77327.8
Qu      20878 E=     -396.0251531729 steps=  453 RMS= 0.87683E-03 Markov E=    -400.3434721     t=    77329.1
Qu      20879 E=     -397.7518483365 steps=  776 RMS= 0.97071E-03 Markov E=    -400.3434721     t=    77331.8
Qu      20880 E=     -388.6433224528 steps=  849 RMS= 0.99631E-03 Markov E=    -400.3434721     t=    77334.8
Qu      20881 E=     -398.7956344606 steps=  407 RMS= 0.99754E-03 Markov E=    -400.3434721     t=    77335.9
Qu      20882 E=     -400.3434746994 steps=  545 RMS= 0.98364E-03 Markov E=    -400.3434721     t=    77337.5
Qu      20883 E=     -384.2926144788 steps=  931 RMS= 0.86864E-03 Markov E=    -400.3434747     t=    77340.8
Qu      20884 E=     -400.3434646764 steps=  419 RMS= 0.94292E-03 Markov E=    -400.3434747     t=    77341.9
Qu      20885 E=     -393.1190341481 steps=  415 RMS= 0.93047E-03 Markov E=    -400.3434647     t=    77343.1
Qu      20886 E=     -394.6943138389 steps=  601 RMS= 0.96524E-03 Markov E=    -400.3434647     t=    77345.0
Qu      20887 E=     -391.7467615919 steps=  840 RMS= 0.82736E-03 Markov E=    -400.3434647     t=    77347.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20888  did not converge
Qu      20888 E=     -392.9019190391 steps=  991 RMS= 0.30131E-01 Markov E=    -400.3434647     t=    77351.6
Qu      20889 E=     -400.3434753724 steps=  381 RMS= 0.87116E-03 Markov E=    -400.3434647     t=    77352.7
Qu      20890 E=     -400.3434456720 steps=  382 RMS= 0.89739E-03 Markov E=    -400.3434754     t=    77353.7
Qu      20891 E=     -397.3635570026 steps=  455 RMS= 0.97031E-03 Markov E=    -400.3434457     t=    77355.0
Qu      20892 E=     -398.3864829333 steps=  464 RMS= 0.89471E-03 Markov E=    -400.3434457     t=    77356.3
Qu      20893 E=     -400.3434733615 steps=  482 RMS= 0.91899E-03 Markov E=    -400.3434457     t=    77357.8
Qu      20894 E=     -396.2724766706 steps=  779 RMS= 0.86428E-03 Markov E=    -400.3434734     t=    77360.5
Qu      20895 E=     -367.9158610711 steps=  743 RMS= 0.86236E-03 Markov E=    -400.3434734     t=    77363.1
Qu      20896 E=     -400.3434693597 steps=  413 RMS= 0.74467E-03 Markov E=    -400.3434734     t=    77364.2
Qu      20897 E=     -384.2213214711 steps=  779 RMS= 0.86706E-03 Markov E=    -400.3434694     t=    77367.0
Qu      20898 E=     -400.3434756713 steps=  595 RMS= 0.85790E-03 Markov E=    -400.3434694     t=    77368.9
Qu      20899 E=     -393.5715400698 steps=  773 RMS= 0.92525E-03 Markov E=    -400.3434757     t=    77371.5
Qu      20900 E=     -397.4180364838 steps=  740 RMS= 0.98118E-03 Markov E=    -400.3434757     t=    77374.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      20901 E=     -397.3635622129 steps=  544 RMS= 0.79821E-03 Markov E=    -400.3434757     t=    77375.9
Qu      20902 E=     -395.2801548295 steps=  646 RMS= 0.99526E-03 Markov E=    -400.3434757     t=    77378.0
Qu      20903 E=     -399.8412876390 steps=  423 RMS= 0.90269E-03 Markov E=    -400.3434757     t=    77379.2
Qu      20904 E=     -393.7299071077 steps=  426 RMS= 0.97972E-03 Markov E=    -399.8412876     t=    77380.4
Qu      20905 E=     -399.8412514978 steps=  363 RMS= 0.99734E-03 Markov E=    -399.8412876     t=    77381.4
Qu      20906 E=     -399.8412804284 steps=  435 RMS= 0.98276E-03 Markov E=    -399.8412515     t=    77382.6
Qu      20907 E=     -400.3434434331 steps=  370 RMS= 0.98124E-03 Markov E=    -399.8412804     t=    77383.6
Qu      20908 E=     -398.8120247327 steps=  360 RMS= 0.90389E-03 Markov E=    -400.3434434     t=    77384.6
Qu      20909 E=     -379.5637609111 steps=  758 RMS= 0.91648E-03 Markov E=    -400.3434434     t=    77387.2
Qu      20910 E=     -395.3974143961 steps=  810 RMS= 0.87903E-03 Markov E=    -400.3434434     t=    77390.2
Qu      20911 E=     -400.3434708550 steps=  383 RMS= 0.96202E-03 Markov E=    -400.3434434     t=    77391.2
Qu      20912 E=     -388.9173779740 steps= 1003 RMS= 0.83083E-03 Markov E=    -400.3434709     t=    77395.0
Qu      20913 E=     -403.2178855621 steps=  492 RMS= 0.70846E-03 Markov E=    -400.3434709     t=    77396.5
Qu      20914 E=     -394.0221947553 steps=  487 RMS= 0.79833E-03 Markov E=    -403.2178856     t=    77397.9
Qu      20915 E=     -402.9444972562 steps=  519 RMS= 0.92866E-03 Markov E=    -403.2178856     t=    77399.5
Qu      20916 E=     -402.9444949226 steps=  364 RMS= 0.78017E-03 Markov E=    -402.9444973     t=    77400.5
Qu      20917 E=     -396.9719136543 steps=  439 RMS= 0.88044E-03 Markov E=    -402.9444949     t=    77401.7
Qu      20918 E=     -397.2121657537 steps=  715 RMS= 0.90772E-03 Markov E=    -402.9444949     t=    77404.1
Qu      20919 E=     -403.2178690434 steps=  411 RMS= 0.99481E-03 Markov E=    -402.9444949     t=    77405.2
Qu      20920 E=     -389.2733643090 steps=  785 RMS= 0.90168E-03 Markov E=    -403.2178690     t=    77407.9
Qu      20921 E=     -380.3535041429 steps=  817 RMS= 0.90737E-03 Markov E=    -403.2178690     t=    77410.5
Qu      20922 E=     -398.6852452460 steps=  509 RMS= 0.88611E-03 Markov E=    -403.2178690     t=    77412.0
Qu      20923 E=     -403.2178835249 steps=  380 RMS= 0.96956E-03 Markov E=    -403.2178690     t=    77413.0
Qu      20924 E=     -403.2178716078 steps=  561 RMS= 0.88789E-03 Markov E=    -403.2178835     t=    77414.8
Qu      20925 E=     -402.9444825469 steps=  422 RMS= 0.93733E-03 Markov E=    -403.2178716     t=    77416.0
Qu      20926 E=     -383.0812223137 steps=  749 RMS= 0.90094E-03 Markov E=    -402.9444825     t=    77418.5
Qu      20927 E=     -402.9444872577 steps=  329 RMS= 0.71917E-03 Markov E=    -402.9444825     t=    77419.3
Qu      20928 E=     -401.5651454575 steps=  978 RMS= 0.94615E-03 Markov E=    -402.9444873     t=    77423.0
Qu      20929 E=     -398.6857458832 steps=  707 RMS= 0.84292E-03 Markov E=    -402.9444873     t=    77425.4
Qu      20930 E=     -396.6234630953 steps=  704 RMS= 0.64870E-03 Markov E=    -402.9444873     t=    77427.7
Qu      20931 E=     -402.9444996364 steps=  413 RMS= 0.95243E-03 Markov E=    -402.9444873     t=    77428.9
Qu      20932 E=     -382.2134921739 steps=  700 RMS= 0.77183E-03 Markov E=    -402.9444996     t=    77431.2
Qu      20933 E=     -388.9204806557 steps=  858 RMS= 0.88851E-03 Markov E=    -402.9444996     t=    77434.2
Qu      20934 E=     -393.0706738340 steps=  734 RMS= 0.76752E-03 Markov E=    -402.9444996     t=    77436.8
Qu      20935 E=     -399.3579645387 steps=  798 RMS= 0.93072E-03 Markov E=    -402.9444996     t=    77439.6
Qu      20936 E=     -392.2727086579 steps=  961 RMS= 0.91879E-03 Markov E=    -399.3579645     t=    77442.9
Qu      20937 E=     -393.7365876033 steps=  617 RMS= 0.89747E-03 Markov E=    -399.3579645     t=    77444.9
Qu      20938 E=     -397.5430272311 steps=  789 RMS= 0.76021E-03 Markov E=    -399.3579645     t=    77447.7
Qu      20939 E=     -394.2967716671 steps=  751 RMS= 0.91240E-03 Markov E=    -397.5430272     t=    77450.2
Qu      20940 E=     -397.4577315871 steps=  608 RMS= 0.85609E-03 Markov E=    -397.5430272     t=    77452.2
Qu      20941 E=     -399.8642074326 steps=  971 RMS= 0.85738E-03 Markov E=    -397.4577316     t=    77455.7
Qu      20942 E=     -396.7123550650 steps=  507 RMS= 0.93009E-03 Markov E=    -399.8642074     t=    77457.2
Qu      20943 E=     -397.4577772401 steps=  541 RMS= 0.81522E-03 Markov E=    -399.8642074     t=    77458.9
Qu      20944 E=     -401.1586588330 steps=  512 RMS= 0.83699E-03 Markov E=    -399.8642074     t=    77460.4
Qu      20945 E=     -388.5142393973 steps=  961 RMS= 0.82518E-03 Markov E=    -401.1586588     t=    77463.9
Qu      20946 E=     -399.3579838454 steps=  578 RMS= 0.75598E-03 Markov E=    -401.1586588     t=    77465.7
Qu      20947 E=     -397.4869510696 steps=  851 RMS= 0.84762E-03 Markov E=    -401.1586588     t=    77468.8
Qu      20948 E=     -392.1074082764 steps=  633 RMS= 0.67669E-03 Markov E=    -401.1586588     t=    77470.8
Qu      20949 E=     -394.1488528174 steps=  514 RMS= 0.88518E-03 Markov E=    -401.1586588     t=    77472.4
Qu      20950 E=     -399.3691299925 steps=  591 RMS= 0.92509E-03 Markov E=    -401.1586588     t=    77474.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      20951 E=     -400.6363970099 steps=  615 RMS= 0.93665E-03 Markov E=    -401.1586588     t=    77476.3
Qu      20952 E=     -398.3839517127 steps=  920 RMS= 0.99491E-03 Markov E=    -400.6363970     t=    77479.6
Qu      20953 E=     -393.0016983333 steps=  651 RMS= 0.96358E-03 Markov E=    -400.6363970     t=    77481.7
Qu      20954 E=     -395.6490343851 steps=  621 RMS= 0.86399E-03 Markov E=    -400.6363970     t=    77483.7
Qu      20955 E=     -396.8412693139 steps=  616 RMS= 0.99280E-03 Markov E=    -400.6363970     t=    77485.7
Qu      20956 E=     -399.1081369649 steps=  772 RMS= 0.92970E-03 Markov E=    -400.6363970     t=    77488.4
WARNING - Quench   20957  did not converge
Qu      20957 E=   404311.1961438726 steps=10000 RMS=  1.1179     Markov E=    -399.1081370     t=    77531.9
Qu      20958 E=     -399.1005925386 steps=  492 RMS= 0.99125E-03 Markov E=    -399.1081370     t=    77533.3
Qu      20959 E=     -391.6810276436 steps=  988 RMS= 0.91538E-03 Markov E=    -399.1005925     t=    77537.0
Qu      20960 E=     -399.1327768970 steps=  671 RMS= 0.97159E-03 Markov E=    -399.1005925     t=    77539.2
Qu      20961 E=     -394.6074871408 steps=  756 RMS= 0.85315E-03 Markov E=    -399.1327769     t=    77541.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20962  did not converge
Qu      20962 E=     -400.4485646541 steps=  995 RMS= 0.12191E-01 Markov E=    -399.1327769     t=    77545.7
Qu      20963 E=     -397.5340583971 steps=  514 RMS= 0.85184E-03 Markov E=    -400.4485647     t=    77547.2
Qu      20964 E=     -398.7054525518 steps=  399 RMS= 0.94087E-03 Markov E=    -400.4485647     t=    77548.3
Qu      20965 E=     -393.6756468656 steps=  647 RMS= 0.98263E-03 Markov E=    -400.4485647     t=    77550.5
Qu      20966 E=     -400.4262152405 steps=  421 RMS= 0.95998E-03 Markov E=    -400.4485647     t=    77551.7
Qu      20967 E=     -396.3307749549 steps=  788 RMS= 0.70183E-03 Markov E=    -400.4262152     t=    77554.4
Qu      20968 E=     -400.4261824551 steps=  414 RMS= 0.97825E-03 Markov E=    -400.4262152     t=    77555.6
Qu      20969 E=     -390.3954421021 steps=  600 RMS= 0.85307E-03 Markov E=    -400.4261825     t=    77557.6
Qu      20970 E=     2986.1011517561 steps= 1666 RMS= 0.93965E-03 Markov E=    -400.4261825     t=    77564.2
Qu      20971 E=     -400.7770887369 steps=  542 RMS= 0.98355E-03 Markov E=    -400.4261825     t=    77565.9
Qu      20972 E=     -400.7770795290 steps=  389 RMS= 0.92043E-03 Markov E=    -400.7770887     t=    77567.0
Qu      20973 E=     -400.7770794656 steps=  444 RMS= 0.96433E-03 Markov E=    -400.7770795     t=    77568.2
Qu      20974 E=     -400.7265499089 steps=  452 RMS= 0.87239E-03 Markov E=    -400.7770795     t=    77569.5
Qu      20975 E=     -396.4882722454 steps=  889 RMS= 0.93807E-03 Markov E=    -400.7265499     t=    77572.6
Qu      20976 E=     -400.0330717174 steps= 1144 RMS= 0.61962E-03 Markov E=    -400.7265499     t=    77576.9
Qu      20977 E=     -398.0503469601 steps=  710 RMS= 0.88434E-03 Markov E=    -400.7265499     t=    77579.2
Qu      20978 E=     -378.5058947787 steps=  754 RMS= 0.78496E-03 Markov E=    -398.0503470     t=    77581.5
Qu      20979 E=     -400.7265432696 steps=  508 RMS= 0.91716E-03 Markov E=    -398.0503470     t=    77583.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   20980  did not converge
Qu      20980 E=   602987.8620456249 steps= 9455 RMS= 0.66701E-02 Markov E=    -400.7265433     t=    77626.6
Qu      20981 E=     -402.9731682197 steps=  437 RMS= 0.95417E-03 Markov E=    -400.7265433     t=    77627.9
Qu      20982 E=     -402.9736527161 steps=  548 RMS= 0.82536E-03 Markov E=    -402.9731682     t=    77629.5
Qu      20983 E=     -403.0518528083 steps=  502 RMS= 0.73109E-03 Markov E=    -402.9736527     t=    77631.0
Qu      20984 E=     -400.4260064490 steps=  793 RMS= 0.90129E-03 Markov E=    -403.0518528     t=    77633.8
Qu      20985 E=     -393.1251790416 steps=  816 RMS= 0.87521E-03 Markov E=    -403.0518528     t=    77636.5
Qu      20986 E=     -391.7541050487 steps=  745 RMS= 0.82200E-03 Markov E=    -403.0518528     t=    77639.0
Qu      20987 E=     -399.7272785906 steps=  418 RMS= 0.88002E-03 Markov E=    -403.0518528     t=    77640.2
Qu      20988 E=     -402.9731312028 steps=  695 RMS= 0.95066E-03 Markov E=    -403.0518528     t=    77642.5
Qu      20989 E=     -401.0149594935 steps=  643 RMS= 0.92549E-03 Markov E=    -402.9731312     t=    77644.7
Qu      20990 E=     -398.4004191581 steps=  741 RMS= 0.93595E-03 Markov E=    -401.0149595     t=    77647.2
Qu      20991 E=     -385.4475095265 steps=  640 RMS= 0.81972E-03 Markov E=    -401.0149595     t=    77649.3
Qu      20992 E=     -401.0149627155 steps=  395 RMS= 0.92439E-03 Markov E=    -401.0149595     t=    77650.3
Qu      20993 E=     -401.6108470953 steps=  735 RMS= 0.96877E-03 Markov E=    -401.0149627     t=    77652.8
Qu      20994 E=     -404.9063418193 steps=  583 RMS= 0.81913E-03 Markov E=    -401.6108471     t=    77654.6
Qu      20995 E=     -396.9644024958 steps=  605 RMS= 0.68864E-03 Markov E=    -404.9063418     t=    77656.6
Qu      20996 E=     -404.9057396727 steps=  501 RMS= 0.99003E-03 Markov E=    -404.9063418     t=    77658.1
Qu      20997 E=     -395.5842504562 steps=  569 RMS= 0.91466E-03 Markov E=    -404.9057397     t=    77659.9
Qu      20998 E=     -374.1181290909 steps=  694 RMS= 0.96299E-03 Markov E=    -404.9057397     t=    77662.3
Qu      20999 E=     -392.2633358329 steps=  689 RMS= 0.85032E-03 Markov E=    -404.9057397     t=    77664.5
Qu      21000 E=     -404.3484346915 steps=  642 RMS= 0.98026E-03 Markov E=    -404.9057397     t=    77666.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      21001 E=     -404.6658620250 steps=  645 RMS= 0.78628E-03 Markov E=    -404.3484347     t=    77668.8
Qu      21002 E=     -396.2408962274 steps=  536 RMS= 0.97154E-03 Markov E=    -404.6658620     t=    77670.5
Qu      21003 E=     -404.6980712952 steps=  393 RMS= 0.87245E-03 Markov E=    -404.6658620     t=    77671.6
Qu      21004 E=     -404.6980866278 steps=  368 RMS= 0.88226E-03 Markov E=    -404.6980713     t=    77672.5
Qu      21005 E=     -388.4380706151 steps=  673 RMS= 0.59203E-03 Markov E=    -404.6980866     t=    77674.8
Qu      21006 E=     -404.6980923751 steps=  711 RMS= 0.60521E-03 Markov E=    -404.6980866     t=    77677.3
Qu      21007 E=     -396.2409066563 steps=  557 RMS= 0.98719E-03 Markov E=    -404.6980924     t=    77679.0
Qu      21008 E=     3281.1081614184 steps=  757 RMS= 0.88574E-03 Markov E=    -404.6980924     t=    77681.6
Qu      21009 E=     -393.1359264271 steps=  509 RMS= 0.84019E-03 Markov E=    -404.6980924     t=    77683.2
Qu      21010 E=     -402.6313401852 steps=  832 RMS= 0.83569E-03 Markov E=    -404.6980924     t=    77686.3
Qu      21011 E=     -404.6980270520 steps=  340 RMS= 0.95613E-03 Markov E=    -404.6980924     t=    77687.2
Qu      21012 E=     -404.6658353639 steps=  513 RMS= 0.98651E-03 Markov E=    -404.6980271     t=    77688.8
Qu      21013 E=     -404.5535266465 steps=  400 RMS= 0.77400E-03 Markov E=    -404.6658354     t=    77689.9
Qu      21014 E=     3325.4177651330 steps= 1017 RMS= 0.72981E-03 Markov E=    -404.5535266     t=    77693.5
Qu      21015 E=     -390.9576756849 steps=  556 RMS= 0.98869E-03 Markov E=    -404.5535266     t=    77695.3
Qu      21016 E=     -404.4323617265 steps=  572 RMS= 0.99466E-03 Markov E=    -404.5535266     t=    77697.2
Qu      21017 E=     -391.8075361622 steps=  957 RMS= 0.85927E-03 Markov E=    -404.4323617     t=    77700.7
Qu      21018 E=     -389.6672685189 steps=  652 RMS= 0.73984E-03 Markov E=    -404.4323617     t=    77702.8
Qu      21019 E=     -402.5730645516 steps=  543 RMS= 0.95282E-03 Markov E=    -404.4323617     t=    77704.6
Qu      21020 E=     2083.6711728010 steps=  716 RMS= 0.94154E-03 Markov E=    -404.4323617     t=    77707.1
Qu      21021 E=     -399.5519983710 steps=  476 RMS= 0.99517E-03 Markov E=    -404.4323617     t=    77708.5
Qu      21022 E=     -397.4892985505 steps=  520 RMS= 0.95100E-03 Markov E=    -404.4323617     t=    77710.2
Qu      21023 E=     -394.0839109296 steps=  830 RMS= 0.95209E-03 Markov E=    -404.4323617     t=    77713.2
Qu      21024 E=     -397.6533470542 steps=  937 RMS= 0.74773E-03 Markov E=    -404.4323617     t=    77716.6
Qu      21025 E=     -395.5161812687 steps=  661 RMS= 0.94969E-03 Markov E=    -404.4323617     t=    77718.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21026  did not converge
Qu      21026 E=  1012811.1955240610 steps= 8458 RMS= 0.19408E-01 Markov E=    -404.4323617     t=    77758.1
Qu      21027 E=     -399.1185956739 steps=  628 RMS= 0.89181E-03 Markov E=    -404.4323617     t=    77760.1
Qu      21028 E=     -392.2718529509 steps=  740 RMS= 0.77433E-03 Markov E=    -404.4323617     t=    77762.7
Qu      21029 E=     -404.4323497545 steps=  407 RMS= 0.99251E-03 Markov E=    -404.4323617     t=    77763.8
Qu      21030 E=     -393.3249314000 steps=  848 RMS= 0.95087E-03 Markov E=    -404.4323498     t=    77766.6
Qu      21031 E=     -389.6100967444 steps=  760 RMS= 0.93521E-03 Markov E=    -404.4323498     t=    77769.1
Qu      21032 E=     -404.4322683491 steps=  458 RMS= 0.98877E-03 Markov E=    -404.4323498     t=    77770.5
Qu      21033 E=     -403.0858942293 steps=  426 RMS= 0.96125E-03 Markov E=    -404.4322683     t=    77771.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21034  did not converge
Qu      21034 E=     -387.0323619481 steps=  994 RMS=  6.4924     Markov E=    -403.0858942     t=    77775.4
Qu      21035 E=     -398.9918230552 steps=  867 RMS= 0.77293E-03 Markov E=    -403.0858942     t=    77778.6
Qu      21036 E=     -379.2379077928 steps=  824 RMS= 0.59211E-03 Markov E=    -403.0858942     t=    77781.5
Qu      21037 E=     -395.4947406164 steps=  518 RMS= 0.95751E-03 Markov E=    -403.0858942     t=    77783.1
Qu      21038 E=     -403.0858865386 steps=  441 RMS= 0.90924E-03 Markov E=    -403.0858942     t=    77784.4
Qu      21039 E=     -404.4323671894 steps=  540 RMS= 0.86687E-03 Markov E=    -403.0858865     t=    77786.1
Qu      21040 E=     -389.5688947363 steps=  640 RMS= 0.96885E-03 Markov E=    -404.4323672     t=    77788.1
Qu      21041 E=     -402.5932484036 steps=  661 RMS= 0.77778E-03 Markov E=    -404.4323672     t=    77790.3
Qu      21042 E=     -396.9983704621 steps=  784 RMS= 0.64867E-03 Markov E=    -404.4323672     t=    77793.0
Qu      21043 E=     -399.3406560556 steps=  762 RMS= 0.54860E-03 Markov E=    -404.4323672     t=    77795.7
Qu      21044 E=     -381.4996738058 steps=  799 RMS= 0.94899E-03 Markov E=    -404.4323672     t=    77798.4
Qu      21045 E=     -399.3405615778 steps=  480 RMS= 0.95569E-03 Markov E=    -404.4323672     t=    77799.8
Qu      21046 E=     -399.2555185114 steps=  640 RMS= 0.90507E-03 Markov E=    -404.4323672     t=    77801.9
Qu      21047 E=     -384.4548224213 steps=  494 RMS= 0.97000E-03 Markov E=    -404.4323672     t=    77803.4
Qu      21048 E=     -393.3557856800 steps=  670 RMS= 0.86129E-03 Markov E=    -404.4323672     t=    77805.6
Qu      21049 E=     -391.8079602891 steps=  713 RMS= 0.94663E-03 Markov E=    -404.4323672     t=    77808.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21050  did not converge
Qu      21050 E=   977251.3018592988 steps=  175 RMS=  211.48     Markov E=    -404.4323672     t=    77809.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      21051 E=     -377.4152350956 steps=  719 RMS= 0.82455E-03 Markov E=    -404.4323672     t=    77811.6
Qu      21052 E=     -394.4248995486 steps=  848 RMS= 0.60733E-03 Markov E=    -404.4323672     t=    77814.6
Qu      21053 E=     -404.4323478511 steps=  483 RMS= 0.77779E-03 Markov E=    -404.4323672     t=    77816.0
Qu      21054 E=     -396.2125130975 steps=  728 RMS= 0.64743E-03 Markov E=    -404.4323479     t=    77818.5
Qu      21055 E=     -397.8349984215 steps=  820 RMS= 0.80834E-03 Markov E=    -404.4323479     t=    77821.4
Qu      21056 E=     -388.0784447708 steps=  783 RMS= 0.90429E-03 Markov E=    -404.4323479     t=    77824.1
Qu      21057 E=     2095.7981410863 steps=  684 RMS= 0.99075E-03 Markov E=    -404.4323479     t=    77826.4
Qu      21058 E=     -394.8128008657 steps=  698 RMS= 0.96362E-03 Markov E=    -404.4323479     t=    77828.7
Qu      21059 E=     -385.4885955171 steps=  630 RMS= 0.77277E-03 Markov E=    -404.4323479     t=    77830.8
Qu      21060 E=     -393.5331107684 steps=  447 RMS= 0.93579E-03 Markov E=    -404.4323479     t=    77832.0
Qu      21061 E=     -404.4323142381 steps=  759 RMS= 0.80086E-03 Markov E=    -404.4323479     t=    77834.7
Qu      21062 E=     -399.3213508452 steps=  939 RMS= 0.98547E-03 Markov E=    -404.4323142     t=    77838.0
Qu      21063 E=     -400.8811756850 steps=  568 RMS= 0.79087E-03 Markov E=    -399.3213508     t=    77839.8
Qu      21064 E=     -400.6949747329 steps=  484 RMS= 0.84798E-03 Markov E=    -400.8811757     t=    77841.2
Qu      21065 E=     -389.0030458340 steps=  812 RMS= 0.82075E-03 Markov E=    -400.6949747     t=    77844.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21066  did not converge
Qu      21066 E=     -399.1045861109 steps=  981 RMS= 0.76250E-02 Markov E=    -400.6949747     t=    77847.8
Qu      21067 E=     -400.6524146020 steps=  462 RMS= 0.72184E-03 Markov E=    -400.6949747     t=    77849.1
Qu      21068 E=     -400.6573671323 steps=  535 RMS= 0.87943E-03 Markov E=    -400.6524146     t=    77850.7
Qu      21069 E=     -401.0848325621 steps=  666 RMS= 0.97811E-03 Markov E=    -400.6573671     t=    77853.0
Qu      21070 E=     -400.2345433005 steps=  612 RMS= 0.89353E-03 Markov E=    -401.0848326     t=    77855.0
Qu      21071 E=     -400.0790254823 steps=  556 RMS= 0.84208E-03 Markov E=    -401.0848326     t=    77856.7
Qu      21072 E=     -395.0697571672 steps=  689 RMS= 0.78161E-03 Markov E=    -400.0790255     t=    77858.9
Qu      21073 E=     -381.3005739443 steps=  896 RMS= 0.73730E-03 Markov E=    -400.0790255     t=    77862.0
Qu      21074 E=     -398.4310802685 steps=  789 RMS= 0.70848E-03 Markov E=    -400.0790255     t=    77864.7
Qu      21075 E=     -383.5039104346 steps=  728 RMS= 0.99701E-03 Markov E=    -400.0790255     t=    77867.0
Qu      21076 E=     -386.4450434549 steps= 1159 RMS= 0.84992E-03 Markov E=    -400.0790255     t=    77871.1
Qu      21077 E=     -400.7588756613 steps=  831 RMS= 0.88637E-03 Markov E=    -400.0790255     t=    77874.1
Qu      21078 E=     -400.7077159684 steps=  903 RMS= 0.90714E-03 Markov E=    -400.7588757     t=    77877.3
WARNING - Quench   21079  did not converge
Qu      21079 E=  1251873.3174662640 steps=10000 RMS= 0.17549     Markov E=    -400.7077160     t=    77922.9
Qu      21080 E=     -385.6812962528 steps=  773 RMS= 0.80731E-03 Markov E=    -400.7077160     t=    77925.5
Qu      21081 E=     -401.0233837416 steps=  673 RMS= 0.98825E-03 Markov E=    -400.7077160     t=    77927.7
Qu      21082 E=     -401.0233308489 steps=  431 RMS= 0.87929E-03 Markov E=    -401.0233837     t=    77928.9
Qu      21083 E=     -401.0298623518 steps=  606 RMS= 0.97677E-03 Markov E=    -401.0233308     t=    77930.9
Qu      21084 E=     -401.0233166374 steps=  462 RMS= 0.97324E-03 Markov E=    -401.0298624     t=    77932.2
Qu      21085 E=     -402.1955200870 steps=  448 RMS= 0.91257E-03 Markov E=    -401.0233166     t=    77933.5
Qu      21086 E=     -396.2643996067 steps=  556 RMS= 0.93329E-03 Markov E=    -402.1955201     t=    77935.2
Qu      21087 E=     -399.0228375722 steps=  533 RMS= 0.90882E-03 Markov E=    -402.1955201     t=    77936.8
Qu      21088 E=     -401.0302361789 steps=  703 RMS= 0.67484E-03 Markov E=    -402.1955201     t=    77939.2
Qu      21089 E=     -400.1310066005 steps=  445 RMS= 0.77088E-03 Markov E=    -401.0302362     t=    77940.4
Qu      21090 E=     -400.1311384278 steps=  508 RMS= 0.88205E-03 Markov E=    -400.1310066     t=    77941.9
Qu      21091 E=     -400.1311106174 steps=  480 RMS= 0.64688E-03 Markov E=    -400.1311384     t=    77943.3
Qu      21092 E=     -400.4927486754 steps=  529 RMS= 0.93739E-03 Markov E=    -400.1311106     t=    77945.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21093  did not converge
Qu      21093 E=  1068189.3334837660 steps= 7549 RMS= 0.19181E-01 Markov E=    -400.4927487     t=    77976.7
Qu      21094 E=     -402.5220316698 steps=  889 RMS= 0.40479E-03 Markov E=    -400.4927487     t=    77979.9
Qu      21095 E=     -402.1630278936 steps=  565 RMS= 0.94149E-03 Markov E=    -402.5220317     t=    77981.7
Qu      21096 E=     -402.1832002266 steps=  545 RMS= 0.85136E-03 Markov E=    -402.1630279     t=    77983.5
Qu      21097 E=     -396.3832076150 steps=  770 RMS= 0.98373E-03 Markov E=    -402.1832002     t=    77986.2
Qu      21098 E=     -402.1630187262 steps=  500 RMS= 0.68899E-03 Markov E=    -402.1832002     t=    77987.7
Qu      21099 E=     -403.0773219119 steps=  544 RMS= 0.86110E-03 Markov E=    -402.1630187     t=    77989.4
Qu      21100 E=     3278.8532667561 steps= 1034 RMS= 0.64486E-03 Markov E=    -403.0773219     t=    77993.2
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      21101 E=     -392.7220073263 steps=  750 RMS= 0.94907E-03 Markov E=    -403.0773219     t=    77995.8
Qu      21102 E=     -402.2662296216 steps=  651 RMS= 0.94897E-03 Markov E=    -403.0773219     t=    77997.9
Qu      21103 E=     -402.2663640734 steps=  560 RMS= 0.85586E-03 Markov E=    -402.2662296     t=    77999.7
Qu      21104 E=     -402.2663228022 steps=  645 RMS= 0.80033E-03 Markov E=    -402.2663641     t=    78001.8
Qu      21105 E=     -393.5643797155 steps=  845 RMS= 0.59330E-03 Markov E=    -402.2663228     t=    78004.8
Qu      21106 E=     -397.1642469881 steps=  542 RMS= 0.81712E-03 Markov E=    -402.2663228     t=    78006.5
Qu      21107 E=     -402.2678559369 steps=  531 RMS= 0.98285E-03 Markov E=    -402.2663228     t=    78008.1
Qu      21108 E=     -402.2659767798 steps=  649 RMS= 0.98492E-03 Markov E=    -402.2678559     t=    78010.2
Qu      21109 E=     -402.2498789176 steps=  837 RMS= 0.91993E-03 Markov E=    -402.2659768     t=    78013.2
Qu      21110 E=     -402.2659378988 steps=  516 RMS= 0.87142E-03 Markov E=    -402.2498789     t=    78014.7
Qu      21111 E=     -390.7142296669 steps=  751 RMS= 0.76105E-03 Markov E=    -402.2659379     t=    78017.3
Qu      21112 E=     -402.2659044890 steps=  582 RMS= 0.90747E-03 Markov E=    -402.2659379     t=    78019.1
Qu      21113 E=     -402.2659748248 steps=  411 RMS= 0.89364E-03 Markov E=    -402.2659045     t=    78020.2
Qu      21114 E=     -401.1574259087 steps=  904 RMS= 0.93818E-03 Markov E=    -402.2659748     t=    78023.4
Qu      21115 E=     -402.2662539141 steps=  620 RMS= 0.87865E-03 Markov E=    -402.2659748     t=    78025.4
Qu      21116 E=     -401.6131148999 steps=  754 RMS= 0.92154E-03 Markov E=    -402.2662539     t=    78027.9
Qu      21117 E=     -401.5897885398 steps=  356 RMS= 0.99374E-03 Markov E=    -401.6131149     t=    78028.8
Qu      21118 E=     -391.6759667309 steps=  772 RMS= 0.87054E-03 Markov E=    -401.6131149     t=    78031.6
Qu      21119 E=     -401.4151186810 steps=  806 RMS= 0.95543E-03 Markov E=    -401.6131149     t=    78034.4
Qu      21120 E=     -401.4263630939 steps=  757 RMS= 0.93244E-03 Markov E=    -401.4151187     t=    78036.9
Qu      21121 E=     -398.4316472391 steps=  757 RMS= 0.65532E-03 Markov E=    -401.4263631     t=    78039.5
Qu      21122 E=     -398.2748173558 steps= 1089 RMS= 0.85104E-03 Markov E=    -401.4263631     t=    78043.5
Qu      21123 E=     3323.5442084772 steps=  888 RMS= 0.73374E-03 Markov E=    -398.2748174     t=    78046.6
Qu      21124 E=     -397.2704298560 steps=  677 RMS= 0.99726E-03 Markov E=    -398.2748174     t=    78048.8
Qu      21125 E=     -389.0654138339 steps=  419 RMS= 0.93685E-03 Markov E=    -398.2748174     t=    78049.9
Qu      21126 E=     -400.8301707452 steps= 1198 RMS= 0.74351E-03 Markov E=    -398.2748174     t=    78054.5
Qu      21127 E=     -400.8450228910 steps=  701 RMS= 0.90875E-03 Markov E=    -400.8301707     t=    78056.7
Qu      21128 E=     2101.0461129192 steps=  592 RMS= 0.98656E-03 Markov E=    -400.8450229     t=    78058.5
Qu      21129 E=     -400.9291920111 steps=  773 RMS= 0.84412E-03 Markov E=    -400.8450229     t=    78061.2
Qu      21130 E=     -400.1577673672 steps=  728 RMS= 0.53226E-03 Markov E=    -400.9291920     t=    78063.6
Qu      21131 E=     -388.6493150849 steps=  800 RMS= 0.80209E-03 Markov E=    -400.1577674     t=    78066.3
Qu      21132 E=     -400.9335779832 steps=  595 RMS= 0.86102E-03 Markov E=    -400.1577674     t=    78068.2
Qu      21133 E=     -400.9291593311 steps=  593 RMS= 0.84514E-03 Markov E=    -400.9335780     t=    78070.1
Qu      21134 E=     -389.6534750067 steps=  834 RMS= 0.87711E-03 Markov E=    -400.9291593     t=    78073.2
Qu      21135 E=     -400.9291862473 steps=  450 RMS= 0.98325E-03 Markov E=    -400.9291593     t=    78074.4
Qu      21136 E=     -400.9025278870 steps=  738 RMS= 0.91909E-03 Markov E=    -400.9291862     t=    78076.9
Qu      21137 E=     -400.1974694413 steps=  629 RMS= 0.74994E-03 Markov E=    -400.9025279     t=    78079.0
Qu      21138 E=     -400.9292385128 steps=  623 RMS= 0.72267E-03 Markov E=    -400.9025279     t=    78081.0
Qu      21139 E=     -400.9292046937 steps=  649 RMS= 0.80277E-03 Markov E=    -400.9292385     t=    78083.2
Qu      21140 E=     -395.9475917724 steps=  569 RMS= 0.85675E-03 Markov E=    -400.9292047     t=    78084.9
Qu      21141 E=     -400.9292039978 steps=  426 RMS= 0.90855E-03 Markov E=    -400.9292047     t=    78086.1
Qu      21142 E=     -400.5998827462 steps=  779 RMS= 0.96601E-03 Markov E=    -400.9292040     t=    78088.7
Qu      21143 E=     -397.2902848094 steps=  780 RMS= 0.96757E-03 Markov E=    -400.9292040     t=    78091.4
Qu      21144 E=     -400.1974951237 steps=  531 RMS= 0.80407E-03 Markov E=    -400.9292040     t=    78093.0
Qu      21145 E=     -399.9321554834 steps=  731 RMS= 0.98855E-03 Markov E=    -400.1974951     t=    78095.4
Qu      21146 E=     -400.1974836899 steps=  506 RMS= 0.95693E-03 Markov E=    -399.9321555     t=    78096.9
Qu      21147 E=     -401.1517553033 steps=  756 RMS= 0.86062E-03 Markov E=    -400.1974837     t=    78099.5
Qu      21148 E=     -401.2297290156 steps=  510 RMS= 0.89769E-03 Markov E=    -401.1517553     t=    78101.0
Qu      21149 E=     -400.2302502941 steps=  822 RMS= 0.94643E-03 Markov E=    -401.2297290     t=    78103.9
Qu      21150 E=     -399.8892411159 steps=  748 RMS= 0.94061E-03 Markov E=    -400.2302503     t=    78106.4
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      21151 E=     -400.2876193391 steps=  797 RMS= 0.66354E-03 Markov E=    -400.2302503     t=    78109.2
Qu      21152 E=     -386.0601632971 steps=  689 RMS= 0.82960E-03 Markov E=    -400.2876193     t=    78111.5
Qu      21153 E=     -400.2741303263 steps=  719 RMS= 0.65547E-03 Markov E=    -400.2876193     t=    78114.0
Qu      21154 E=     -400.2741297333 steps=  542 RMS= 0.82862E-03 Markov E=    -400.2741303     t=    78115.6
Qu      21155 E=     -383.4497888409 steps=  934 RMS= 0.61900E-03 Markov E=    -400.2741297     t=    78118.9
Qu      21156 E=     -397.0772481082 steps=  605 RMS= 0.96942E-03 Markov E=    -400.2741297     t=    78120.8
Qu      21157 E=     -400.2741348596 steps=  606 RMS= 0.78245E-03 Markov E=    -400.2741297     t=    78122.8
Qu      21158 E=     -401.4838874209 steps=  510 RMS= 0.87878E-03 Markov E=    -400.2741349     t=    78124.3
Qu      21159 E=     -398.3631440889 steps=  961 RMS= 0.64852E-03 Markov E=    -401.4838874     t=    78127.9
Qu      21160 E=     -401.4838659757 steps=  425 RMS= 0.99530E-03 Markov E=    -401.4838874     t=    78129.0
Qu      21161 E=     -383.7643910446 steps=  711 RMS= 0.85364E-03 Markov E=    -401.4838660     t=    78131.3
Qu      21162 E=     -383.3313488086 steps=  507 RMS= 0.97717E-03 Markov E=    -401.4838660     t=    78132.7
Qu      21163 E=     -401.5141929689 steps=  476 RMS= 0.91388E-03 Markov E=    -401.4838660     t=    78134.1
Qu      21164 E=     3279.3238670825 steps=  916 RMS= 0.74090E-03 Markov E=    -401.5141930     t=    78137.3
Qu      21165 E=     -388.7317182356 steps=  610 RMS= 0.87797E-03 Markov E=    -401.5141930     t=    78139.2
Qu      21166 E=     -400.2740574479 steps=  655 RMS= 0.83110E-03 Markov E=    -401.5141930     t=    78141.4
Qu      21167 E=     -396.6326321282 steps=  802 RMS= 0.89333E-03 Markov E=    -400.2740574     t=    78144.1
Qu      21168 E=     -382.3144464771 steps=  953 RMS= 0.87403E-03 Markov E=    -400.2740574     t=    78147.6
Qu      21169 E=     -400.2779073843 steps=  498 RMS= 0.88203E-03 Markov E=    -400.2740574     t=    78149.1
Qu      21170 E=     -391.1914699328 steps=  578 RMS= 0.96283E-03 Markov E=    -400.2779074     t=    78150.8
Qu      21171 E=     -399.8628249459 steps=  623 RMS= 0.75398E-03 Markov E=    -400.2779074     t=    78152.9
Qu      21172 E=     -400.0262277327 steps=  756 RMS= 0.58162E-03 Markov E=    -400.2779074     t=    78155.4
Qu      21173 E=     -400.2779692866 steps= 1125 RMS= 0.99719E-03 Markov E=    -400.0262277     t=    78159.6
Qu      21174 E=     -400.2779074431 steps=  470 RMS= 0.89391E-03 Markov E=    -400.2779693     t=    78160.9
Qu      21175 E=     -386.7081584532 steps=  874 RMS= 0.85369E-03 Markov E=    -400.2779074     t=    78164.0
Qu      21176 E=     -399.8642638316 steps=  780 RMS= 0.85325E-03 Markov E=    -400.2779074     t=    78166.7
Qu      21177 E=     -392.0918335639 steps=  524 RMS= 0.96995E-03 Markov E=    -399.8642638     t=    78168.3
Qu      21178 E=     -398.6919794151 steps=  942 RMS= 0.70528E-03 Markov E=    -399.8642638     t=    78171.6
Qu      21179 E=     -400.1863345414 steps=  698 RMS= 0.61840E-03 Markov E=    -399.8642638     t=    78174.0
Qu      21180 E=     -390.5247826498 steps=  871 RMS= 0.61661E-03 Markov E=    -400.1863345     t=    78177.1
Qu      21181 E=     -400.2035751258 steps=  450 RMS= 0.87999E-03 Markov E=    -400.1863345     t=    78178.4
Qu      21182 E=     -400.2035399621 steps=  386 RMS= 0.91424E-03 Markov E=    -400.2035751     t=    78179.4
Qu      21183 E=     -400.2035515791 steps=  436 RMS= 0.78317E-03 Markov E=    -400.2035400     t=    78180.6
Qu      21184 E=     -400.0092511290 steps=  950 RMS= 0.74109E-03 Markov E=    -400.2035516     t=    78184.1
WARNING - Quench   21185  did not converge
Qu      21185 E=  1044792.3203579250 steps=10000 RMS=  6.1579     Markov E=    -400.0092511     t=    78228.3
Qu      21186 E=     -400.0091851148 steps=  548 RMS= 0.91951E-03 Markov E=    -400.0092511     t=    78230.0
Qu      21187 E=     -393.7283514123 steps=  816 RMS= 0.78807E-03 Markov E=    -400.0091851     t=    78233.0
Qu      21188 E=     -396.9681342105 steps= 1137 RMS= 0.92520E-03 Markov E=    -400.0091851     t=    78237.3
Qu      21189 E=     2109.9265985413 steps= 1012 RMS= 0.94010E-03 Markov E=    -400.0091851     t=    78241.0
Qu      21190 E=     -400.0093757939 steps=  553 RMS= 0.95793E-03 Markov E=    -400.0091851     t=    78242.7
Qu      21191 E=     2099.7809842136 steps=  947 RMS= 0.84504E-03 Markov E=    -400.0093758     t=    78246.2
Qu      21192 E=     -400.0092287640 steps=  528 RMS= 0.99941E-03 Markov E=    -400.0093758     t=    78247.8
Qu      21193 E=     -399.6676538866 steps=  482 RMS= 0.89116E-03 Markov E=    -400.0092288     t=    78249.2
WARNING - Quench   21194  did not converge
Qu      21194 E=  4679066.6683035840 steps=10000 RMS=  1.9486     Markov E=    -399.6676539     t=    78293.1
Qu      21195 E=     -399.8628141859 steps=  598 RMS= 0.81276E-03 Markov E=    -399.6676539     t=    78295.0
Qu      21196 E=     -399.8207324216 steps=  896 RMS= 0.93423E-03 Markov E=    -399.8628142     t=    78298.2
Qu      21197 E=     -399.8627657916 steps=  502 RMS= 0.95213E-03 Markov E=    -399.8207324     t=    78299.7
Qu      21198 E=     -399.8628111474 steps=  408 RMS= 0.91849E-03 Markov E=    -399.8627658     t=    78300.8
WARNING - Quench   21199  did not converge
Qu      21199 E=  1004188.7323402120 steps=10000 RMS= 0.30772     Markov E=    -399.8628111     t=    78346.2
Qu      21200 E=     -399.8627349029 steps=  468 RMS= 0.96240E-03 Markov E=    -399.8628111     t=    78347.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      21201 E=     -400.2778120817 steps=  663 RMS= 0.98565E-03 Markov E=    -399.8627349     t=    78349.8
Qu      21202 E=     -400.2778847804 steps=  728 RMS= 0.89882E-03 Markov E=    -400.2778121     t=    78352.3
Qu      21203 E=     -400.2778082264 steps=  500 RMS= 0.95260E-03 Markov E=    -400.2778848     t=    78353.8
Qu      21204 E=     -401.3771545216 steps=  533 RMS= 0.76234E-03 Markov E=    -400.2778082     t=    78355.4
Qu      21205 E=     -395.9314757309 steps=  466 RMS= 0.90560E-03 Markov E=    -401.3771545     t=    78356.7
Qu      21206 E=     -397.3140628220 steps=  619 RMS= 0.90689E-03 Markov E=    -401.3771545     t=    78358.7
Qu      21207 E=     -401.3351290381 steps=  638 RMS= 0.93706E-03 Markov E=    -401.3771545     t=    78360.7
Qu      21208 E=     -401.3697129283 steps=  906 RMS= 0.73573E-03 Markov E=    -401.3351290     t=    78364.0
Qu      21209 E=     -385.1916931818 steps= 1453 RMS= 0.80965E-03 Markov E=    -401.3697129     t=    78369.6
Qu      21210 E=     -387.4205649723 steps= 1072 RMS= 0.89883E-03 Markov E=    -401.3697129     t=    78373.4
Qu      21211 E=     -398.0845866660 steps= 1290 RMS= 0.83810E-03 Markov E=    -401.3697129     t=    78378.4
Qu      21212 E=     -398.0844879544 steps=  515 RMS= 0.97854E-03 Markov E=    -398.0845867     t=    78379.9
Qu      21213 E=     -371.6829706916 steps=  584 RMS= 0.93443E-03 Markov E=    -398.0844880     t=    78381.8
Qu      21214 E=     -389.6882554575 steps=  880 RMS= 0.77481E-03 Markov E=    -398.0844880     t=    78384.8
Qu      21215 E=     -386.1322447060 steps=  582 RMS= 0.92164E-03 Markov E=    -398.0844880     t=    78386.6
Qu      21216 E=     -397.9866794547 steps=  773 RMS= 0.78801E-03 Markov E=    -398.0844880     t=    78389.2
Qu      21217 E=     -376.3545251897 steps=  716 RMS= 0.93412E-03 Markov E=    -397.9866795     t=    78391.4
Qu      21218 E=     -390.3285236855 steps=  736 RMS= 0.94536E-03 Markov E=    -397.9866795     t=    78394.0
Qu      21219 E=     -383.9181256167 steps= 1137 RMS= 0.87453E-03 Markov E=    -397.9866795     t=    78397.9
Qu      21220 E=     -393.6581996033 steps=  610 RMS= 0.87787E-03 Markov E=    -397.9866795     t=    78399.9
Qu      21221 E=     -396.8432133336 steps=  824 RMS= 0.83690E-03 Markov E=    -397.9866795     t=    78402.9
Qu      21222 E=     -392.0693029173 steps=  846 RMS= 0.98709E-03 Markov E=    -396.8432133     t=    78405.9
Qu      21223 E=     -396.6197252168 steps= 1311 RMS= 0.76731E-03 Markov E=    -396.8432133     t=    78410.9
Qu      21224 E=     -379.6913884323 steps= 1123 RMS= 0.67541E-03 Markov E=    -396.6197252     t=    78414.9
Qu      21225 E=     -396.6196743978 steps=  418 RMS= 0.98174E-03 Markov E=    -396.6197252     t=    78416.0
Qu      21226 E=     -393.0299353358 steps=  614 RMS= 0.90334E-03 Markov E=    -396.6196744     t=    78418.0
Qu      21227 E=     -390.2039162523 steps=  518 RMS= 0.96673E-03 Markov E=    -396.6196744     t=    78419.5
Qu      21228 E=     -402.1439892737 steps=  908 RMS= 0.66340E-03 Markov E=    -396.6196744     t=    78422.8
Qu      21229 E=     2094.9329061829 steps=  951 RMS= 0.79905E-03 Markov E=    -402.1439893     t=    78426.2
Qu      21230 E=     -394.1954790659 steps=  688 RMS= 0.88819E-03 Markov E=    -402.1439893     t=    78428.6
Qu      21231 E=     -397.4434372348 steps=  734 RMS= 0.81536E-03 Markov E=    -402.1439893     t=    78431.0
Qu      21232 E=     -390.1138683557 steps= 1135 RMS= 0.82094E-03 Markov E=    -402.1439893     t=    78435.3
Qu      21233 E=     -393.2939711485 steps= 1083 RMS= 0.52643E-03 Markov E=    -402.1439893     t=    78439.5
Qu      21234 E=     -402.0770582843 steps=  411 RMS= 0.78587E-03 Markov E=    -402.1439893     t=    78440.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21235  did not converge
Qu      21235 E=  1072640.1126404990 steps= 7667 RMS= 0.63085E-02 Markov E=    -402.0770583     t=    78475.5
Qu      21236 E=     -396.6459974079 steps=  671 RMS= 0.65604E-03 Markov E=    -402.0770583     t=    78477.7
Qu      21237 E=     -401.6186011486 steps=  512 RMS= 0.88452E-03 Markov E=    -402.0770583     t=    78479.3
Qu      21238 E=     -401.5413485078 steps=  898 RMS= 0.77359E-03 Markov E=    -401.6186011     t=    78482.5
Qu      21239 E=     -401.6186091489 steps=  716 RMS= 0.97553E-03 Markov E=    -401.5413485     t=    78484.9
Qu      21240 E=     -398.8058286093 steps=  754 RMS= 0.61993E-03 Markov E=    -401.6186091     t=    78487.5
Qu      21241 E=     -401.6185965525 steps=  835 RMS= 0.85552E-03 Markov E=    -401.6186091     t=    78490.5
Qu      21242 E=     -389.5961837888 steps=  509 RMS= 0.96792E-03 Markov E=    -401.6185966     t=    78492.0
Qu      21243 E=     -393.1245723542 steps=  702 RMS= 0.96310E-03 Markov E=    -401.6185966     t=    78494.3
Qu      21244 E=     -391.9209493296 steps=  983 RMS= 0.97168E-03 Markov E=    -401.6185966     t=    78497.8
Qu      21245 E=     -398.6368621397 steps=  806 RMS= 0.66706E-03 Markov E=    -401.6185966     t=    78500.7
Qu      21246 E=     -402.7262461819 steps=  584 RMS= 0.85364E-03 Markov E=    -401.6185966     t=    78502.6
Qu      21247 E=     1547.9177244832 steps=  996 RMS= 0.70344E-03 Markov E=    -402.7262462     t=    78506.3
Qu      21248 E=     -393.9516614263 steps=  576 RMS= 0.84812E-03 Markov E=    -402.7262462     t=    78508.2
Qu      21249 E=     -396.2725169428 steps=  904 RMS= 0.58783E-03 Markov E=    -402.7262462     t=    78511.4
Qu      21250 E=     -402.2311020720 steps=  536 RMS= 0.95224E-03 Markov E=    -402.7262462     t=    78513.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      21251 E=     -384.6940130754 steps=  585 RMS= 0.87691E-03 Markov E=    -402.2311021     t=    78514.9
Qu      21252 E=     -389.2129012400 steps=  850 RMS= 0.32239E-03 Markov E=    -402.2311021     t=    78517.9
Qu      21253 E=     -400.7118550504 steps=  529 RMS= 0.79244E-03 Markov E=    -402.2311021     t=    78519.5
Qu      21254 E=     -400.2562570049 steps=  529 RMS= 0.85035E-03 Markov E=    -402.2311021     t=    78521.1
Qu      21255 E=     -402.9868100948 steps=  688 RMS= 0.71159E-03 Markov E=    -402.2311021     t=    78523.4
Qu      21256 E=     -401.3625204901 steps=  561 RMS= 0.78169E-03 Markov E=    -402.9868101     t=    78525.1
Qu      21257 E=     -398.6015499562 steps=  883 RMS= 0.99216E-03 Markov E=    -402.9868101     t=    78528.2
Qu      21258 E=     -402.9871883484 steps=  458 RMS= 0.90495E-03 Markov E=    -402.9868101     t=    78529.5
Qu      21259 E=     -395.1340560104 steps=  641 RMS= 0.86520E-03 Markov E=    -402.9871883     t=    78531.5
Qu      21260 E=     -400.8096244824 steps=  626 RMS= 0.69368E-03 Markov E=    -402.9871883     t=    78533.5
Qu      21261 E=     -400.6804535594 steps=  815 RMS= 0.73996E-03 Markov E=    -400.8096245     t=    78536.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21262  did not converge
Qu      21262 E=     -392.9063837312 steps=  993 RMS=  1.5643     Markov E=    -400.6804536     t=    78539.7
Qu      21263 E=     -397.7053629489 steps=  635 RMS= 0.79961E-03 Markov E=    -400.6804536     t=    78541.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench   21264  did not converge
Qu      21264 E=  1174791.2990706750 steps=10000 RMS=  3.7600     Markov E=    -397.7053629     t=    78585.1
Qu      21265 E=   147698.1109796795 steps= 5222 RMS= 0.69520E-03 Markov E=    -397.7053629     t=    78608.5
Qu      21266 E=     -397.7123303132 steps=  617 RMS= 0.92110E-03 Markov E=    -397.7053629     t=    78610.5
Qu      21267 E=     -397.7053512493 steps=  592 RMS= 0.96215E-03 Markov E=    -397.7123303     t=    78612.4
Qu      21268 E=     -389.5061669330 steps=  832 RMS= 0.98325E-03 Markov E=    -397.7053512     t=    78615.2
Qu      21269 E=     -397.7053674381 steps=  488 RMS= 0.90625E-03 Markov E=    -397.7053512     t=    78616.6
Qu      21270 E=     -400.8094903690 steps=  822 RMS= 0.92791E-03 Markov E=    -397.7053674     t=    78619.5
Qu      21271 E=     -403.8771105211 steps=  829 RMS= 0.85961E-03 Markov E=    -400.8094904     t=    78622.3
Qu      21272 E=     -403.8772135438 steps=  478 RMS= 0.68933E-03 Markov E=    -403.8771105     t=    78623.7
Qu      21273 E=     -393.5145270317 steps=  629 RMS= 0.89798E-03 Markov E=    -403.8772135     t=    78625.7
Qu      21274 E=     -393.9420942560 steps=  696 RMS= 0.85725E-03 Markov E=    -403.8772135     t=    78628.1
Qu      21275 E=     -403.8772163936 steps=  501 RMS= 0.93251E-03 Markov E=    -403.8772135     t=    78629.6
Qu      21276 E=     -400.6842043985 steps=  748 RMS= 0.89667E-03 Markov E=    -403.8772164     t=    78632.2
Qu      21277 E=     -384.2703782051 steps=  710 RMS= 0.94740E-03 Markov E=    -403.8772164     t=    78634.3
Qu      21278 E=     -403.0418053527 steps=  822 RMS= 0.88823E-03 Markov E=    -403.8772164     t=    78637.3
Qu      21279 E=     -382.3503218596 steps=  779 RMS= 0.84940E-03 Markov E=    -403.0418054     t=    78639.8
Qu      21280 E=     -403.0418696557 steps=  565 RMS= 0.91232E-03 Markov E=    -403.0418054     t=    78641.6
Qu      21281 E=     -400.0818033223 steps=  737 RMS= 0.99646E-03 Markov E=    -403.0418697     t=    78644.1
Qu      21282 E=     -393.9624898327 steps=  709 RMS= 0.70738E-03 Markov E=    -400.0818033     t=    78646.5
WARNING - Quench   21283  did not converge
Qu      21283 E=  1479186.7530722590 steps=10000 RMS= 0.97519     Markov E=    -400.0818033     t=    78692.3
Qu      21284 E=     -400.5571125219 steps=  750 RMS= 0.72121E-03 Markov E=    -400.0818033     t=    78694.9
Qu      21285 E=     -400.5563297826 steps=  671 RMS= 0.99642E-03 Markov E=    -400.5571125     t=    78697.2
Qu      21286 E=     -400.5562342638 steps=  654 RMS= 0.89296E-03 Markov E=    -400.5563298     t=    78699.4
Qu      21287 E=     -385.1341473059 steps=  971 RMS= 0.98655E-03 Markov E=    -400.5562343     t=    78702.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21288  did not converge
Qu      21288 E=   600915.6859957674 steps= 9761 RMS= 0.67697E-02 Markov E=    -400.5562343     t=    78746.7
Qu      21289 E=     -398.6121810194 steps=  452 RMS= 0.79269E-03 Markov E=    -400.5562343     t=    78748.0
Qu      21290 E=     -400.5563213867 steps=  472 RMS= 0.79272E-03 Markov E=    -400.5562343     t=    78749.4
Qu      21291 E=     -400.3804147050 steps=  679 RMS= 0.86187E-03 Markov E=    -400.5563214     t=    78751.7
Qu      21292 E=     -390.0880945217 steps=  870 RMS= 0.90480E-03 Markov E=    -400.3804147     t=    78754.8
Qu      21293 E=     -400.3803590945 steps=  425 RMS= 0.98819E-03 Markov E=    -400.3804147     t=    78756.0
Qu      21294 E=     -399.8722288001 steps=  847 RMS= 0.41945E-03 Markov E=    -400.3803591     t=    78759.0
Qu      21295 E=     -400.4958612997 steps=  777 RMS= 0.73997E-03 Markov E=    -399.8722288     t=    78761.7
Qu      21296 E=     -399.9048261342 steps=  647 RMS= 0.93976E-03 Markov E=    -400.4958613     t=    78763.8
Qu      21297 E=     -400.7877384994 steps=  562 RMS= 0.95117E-03 Markov E=    -400.4958613     t=    78765.7
Qu      21298 E=     -400.7877156076 steps=  462 RMS= 0.94821E-03 Markov E=    -400.7877385     t=    78767.0
WARNING - Quench   21299  did not converge
Qu      21299 E=   602394.4567404791 steps=10000 RMS= 0.25021E-01 Markov E=    -400.7877156     t=    78813.3
Qu      21300 E=     -399.4110628542 steps= 1158 RMS= 0.74785E-03 Markov E=    -400.7877156     t=    78817.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      21301 E=     -393.1087537766 steps=  952 RMS= 0.84514E-03 Markov E=    -399.4110629     t=    78820.9
Qu      21302 E=     -386.3038682468 steps=  781 RMS= 0.72428E-03 Markov E=    -399.4110629     t=    78823.4
Qu      21303 E=     -396.5584646378 steps=  733 RMS= 0.65505E-03 Markov E=    -399.4110629     t=    78825.8
Qu      21304 E=     -382.6457555115 steps=  713 RMS= 0.66259E-03 Markov E=    -399.4110629     t=    78828.0
Qu      21305 E=     -401.1379169900 steps=  902 RMS= 0.73226E-03 Markov E=    -399.4110629     t=    78831.2
WARNING - Quench   21306  did not converge
Qu      21306 E=  1050186.2359007430 steps=10000 RMS= 0.16326     Markov E=    -401.1379170     t=    78876.9
Qu      21307 E=     -392.7561227263 steps=  643 RMS= 0.90736E-03 Markov E=    -401.1379170     t=    78879.1
Qu      21308 E=     -387.3310741529 steps= 1046 RMS= 0.87151E-03 Markov E=    -401.1379170     t=    78882.8
Qu      21309 E=     -385.0551736511 steps=  676 RMS= 0.71107E-03 Markov E=    -401.1379170     t=    78885.1
Qu      21310 E=     3283.7783142119 steps= 1324 RMS= 0.87112E-03 Markov E=    -401.1379170     t=    78890.1
Qu      21311 E=     -400.7842556145 steps=  820 RMS= 0.86178E-03 Markov E=    -401.1379170     t=    78893.1
Qu      21312 E=   148709.9711732675 steps= 4334 RMS= 0.84812E-03 Markov E=    -400.7842556     t=    78911.7
Qu      21313 E=     -398.4777750782 steps=  784 RMS= 0.84272E-03 Markov E=    -400.7842556     t=    78914.5
Qu      21314 E=     -391.6588195932 steps=  800 RMS= 0.69143E-03 Markov E=    -400.7842556     t=    78917.2
Qu      21315 E=     -397.7802267668 steps=  691 RMS= 0.69044E-03 Markov E=    -400.7842556     t=    78919.6
Qu      21316 E=     -396.8517740920 steps= 1035 RMS= 0.89843E-03 Markov E=    -400.7842556     t=    78923.5
Qu      21317 E=     -388.0601173722 steps=  907 RMS= 0.83587E-03 Markov E=    -400.7842556     t=    78926.7
Qu      21318 E=     -398.9238495878 steps= 1094 RMS= 0.76682E-03 Markov E=    -400.7842556     t=    78930.8
Qu      21319 E=     -388.4298982665 steps=  580 RMS= 0.90776E-03 Markov E=    -398.9238496     t=    78932.6
Qu      21320 E=     -378.7799697708 steps=  840 RMS= 0.82270E-03 Markov E=    -398.9238496     t=    78935.5
Qu      21321 E=     -397.3906867347 steps=  900 RMS= 0.83886E-03 Markov E=    -398.9238496     t=    78938.7
Qu      21322 E=     -394.5772937105 steps=  883 RMS= 0.96338E-03 Markov E=    -398.9238496     t=    78941.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21323  did not converge
Qu      21323 E=   603037.5510618292 steps= 7135 RMS= 0.17891E-01 Markov E=    -398.9238496     t=    78974.3
THR  10 in SEG  1 has failed the amide bond check with angle71.414 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      21324 E=     -399.4290922034 steps=  579 RMS= 0.80407E-03 Markov E=    -398.9238496     t=    78976.1
Qu      21325 E=     -385.2425882270 steps=  769 RMS= 0.80487E-03 Markov E=    -399.4290922     t=    78978.8
Qu      21326 E=     -399.4291268619 steps=  637 RMS= 0.99324E-03 Markov E=    -399.4290922     t=    78980.9
Qu      21327 E=     -389.2615139817 steps=  773 RMS= 0.90270E-03 Markov E=    -399.4291269     t=    78983.6
Qu      21328 E=     -395.6304975118 steps=  809 RMS= 0.74865E-03 Markov E=    -399.4291269     t=    78986.3
Qu      21329 E=     -385.1627174743 steps=  854 RMS= 0.98956E-03 Markov E=    -399.4291269     t=    78989.1
Qu      21330 E=     -399.5560895665 steps=  663 RMS= 0.71548E-03 Markov E=    -399.4291269     t=    78991.3
Qu      21331 E=     -396.3432626779 steps=  484 RMS= 0.94841E-03 Markov E=    -399.5560896     t=    78992.8
Qu      21332 E=     -370.6942800380 steps=  965 RMS= 0.73823E-03 Markov E=    -399.5560896     t=    78996.0
Qu      21333 E=     -396.9122259750 steps=  782 RMS= 0.92296E-03 Markov E=    -399.5560896     t=    78998.6
Qu      21334 E=     -387.6817175675 steps=  893 RMS= 0.83022E-03 Markov E=    -396.9122260     t=    79001.8
Qu      21335 E=     -399.7485681715 steps=  727 RMS= 0.91731E-03 Markov E=    -396.9122260     t=    79004.2
Qu      21336 E=     -396.1280746834 steps=  908 RMS= 0.99190E-03 Markov E=    -399.7485682     t=    79007.5
Qu      21337 E=     -389.7805979675 steps=  824 RMS= 0.94624E-03 Markov E=    -399.7485682     t=    79010.4
Qu      21338 E=     -402.7199457360 steps=  514 RMS= 0.85399E-03 Markov E=    -399.7485682     t=    79012.0
Qu      21339 E=     2782.1381838375 steps=  601 RMS= 0.92002E-03 Markov E=    -402.7199457     t=    79014.0
Qu      21340 E=     -398.5908392759 steps=  802 RMS= 0.96074E-03 Markov E=    -402.7199457     t=    79016.7
Qu      21341 E=     -399.0925135429 steps=  469 RMS= 0.78032E-03 Markov E=    -402.7199457     t=    79018.0
Qu      21342 E=     -382.6356537166 steps=  825 RMS= 0.72002E-03 Markov E=    -402.7199457     t=    79020.6
Qu      21343 E=     -400.7576424276 steps=  566 RMS= 0.99819E-03 Markov E=    -402.7199457     t=    79022.4
Qu      21344 E=     -390.8340184434 steps=  729 RMS= 0.84412E-03 Markov E=    -402.7199457     t=    79024.9
Qu      21345 E=     -386.5410637973 steps= 1092 RMS= 0.97463E-03 Markov E=    -402.7199457     t=    79028.8
Qu      21346 E=     -395.4832291435 steps=  948 RMS= 0.94386E-03 Markov E=    -402.7199457     t=    79032.3
Qu      21347 E=   146726.6715822438 steps= 4612 RMS= 0.70931E-03 Markov E=    -402.7199457     t=    79052.8
Qu      21348 E=     -403.5553967894 steps=  429 RMS= 0.96890E-03 Markov E=    -402.7199457     t=    79054.0
Qu      21349 E=     -397.2418665786 steps=  769 RMS= 0.90276E-03 Markov E=    -403.5553968     t=    79056.6
Qu      21350 E=     -387.6091718473 steps=  715 RMS= 0.70582E-03 Markov E=    -403.5553968     t=    79059.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      21351 E=     -403.5554223510 steps=  449 RMS= 0.85751E-03 Markov E=    -403.5553968     t=    79060.3
Qu      21352 E=     -403.0282638896 steps=  569 RMS= 0.99234E-03 Markov E=    -403.5554224     t=    79062.2
Qu      21353 E=     -398.3263658827 steps=  915 RMS= 0.78436E-03 Markov E=    -403.5554224     t=    79065.6
Qu      21354 E=     -395.4701228959 steps=  457 RMS= 0.96731E-03 Markov E=    -403.5554224     t=    79066.9
Qu      21355 E=     2096.0818483986 steps=  813 RMS= 0.87689E-03 Markov E=    -403.5554224     t=    79069.7
Qu      21356 E=     -401.0857330080 steps=  747 RMS= 0.99787E-03 Markov E=    -403.5554224     t=    79072.4
WARNING - Quench   21357  did not converge
Qu      21357 E=  1642250.9153143020 steps=10000 RMS=  5.7109     Markov E=    -403.5554224     t=    79118.0
Qu      21358 E=     -403.0667293067 steps=  732 RMS= 0.88146E-03 Markov E=    -403.5554224     t=    79120.5
Qu      21359 E=     -390.8109250456 steps=  569 RMS= 0.77705E-03 Markov E=    -403.0667293     t=    79122.3
Qu      21360 E=     -403.0282382951 steps=  756 RMS= 0.91334E-03 Markov E=    -403.0667293     t=    79124.9
Qu      21361 E=     -402.4029958223 steps=  577 RMS= 0.69279E-03 Markov E=    -403.0282383     t=    79126.8
Qu      21362 E=     -395.6083431202 steps=  964 RMS= 0.85145E-03 Markov E=    -402.4029958     t=    79130.0
Qu      21363 E=     -400.7428697554 steps=  796 RMS= 0.58244E-03 Markov E=    -402.4029958     t=    79132.8
Qu      21364 E=     -399.7779902156 steps=  503 RMS= 0.92237E-03 Markov E=    -402.4029958     t=    79134.3
Qu      21365 E=     3278.1336050381 steps=  812 RMS= 0.89907E-03 Markov E=    -402.4029958     t=    79137.1
Qu      21366 E=     -399.7425353558 steps=  676 RMS= 0.79631E-03 Markov E=    -402.4029958     t=    79139.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21367  did not converge
Qu      21367 E=     3279.9879948792 steps=  995 RMS= 0.16498E-01 Markov E=    -402.4029958     t=    79143.1
Qu      21368 E=     -402.4030207795 steps= 1127 RMS= 0.74487E-03 Markov E=    -402.4029958     t=    79147.2
Qu      21369 E=     -398.1504830488 steps=  570 RMS= 0.82052E-03 Markov E=    -402.4030208     t=    79149.0
Qu      21370 E=     -394.2466289770 steps=  678 RMS= 0.90362E-03 Markov E=    -402.4030208     t=    79151.2
Qu      21371 E=     -402.4029788302 steps=  590 RMS= 0.92884E-03 Markov E=    -402.4030208     t=    79153.1
Qu      21372 E=     -400.1372562288 steps=  696 RMS= 0.83446E-03 Markov E=    -402.4029788     t=    79155.4
Qu      21373 E=     -402.4029394263 steps=  443 RMS= 0.84852E-03 Markov E=    -402.4029788     t=    79156.7
Qu      21374 E=     -399.5746579620 steps=  935 RMS= 0.91129E-03 Markov E=    -402.4029394     t=    79160.1
Qu      21375 E=   149983.1036498121 steps= 6119 RMS= 0.74696E-03 Markov E=    -402.4029394     t=    79186.9
Qu      21376 E=     -402.3055560156 steps=  694 RMS= 0.95571E-03 Markov E=    -402.4029394     t=    79189.2
Qu      21377 E=     3272.5632675404 steps=  807 RMS= 0.97445E-03 Markov E=    -402.3055560     t=    79192.1
Qu      21378 E=     -397.3286530473 steps=  783 RMS= 0.86969E-03 Markov E=    -402.3055560     t=    79194.9
Qu      21379 E=     -388.1360224500 steps=  966 RMS= 0.91915E-03 Markov E=    -402.3055560     t=    79198.5
Qu      21380 E=     -402.3052668798 steps=  431 RMS= 0.88491E-03 Markov E=    -402.3055560     t=    79199.7
Qu      21381 E=     -397.3252593319 steps=  704 RMS= 0.96875E-03 Markov E=    -402.3052669     t=    79202.1
Qu      21382 E=     3284.2699941210 steps=  869 RMS= 0.75459E-03 Markov E=    -402.3052669     t=    79205.2
Qu      21383 E=     -394.6899948661 steps=  690 RMS= 0.90073E-03 Markov E=    -402.3052669     t=    79207.5
Qu      21384 E=     -391.9175971567 steps=  631 RMS= 0.94340E-03 Markov E=    -402.3052669     t=    79209.5
Qu      21385 E=     -396.6167619193 steps=  717 RMS= 0.89426E-03 Markov E=    -402.3052669     t=    79212.0
Qu      21386 E=     -399.8646730553 steps=  510 RMS= 0.96725E-03 Markov E=    -402.3052669     t=    79213.5
Qu      21387 E=     -385.6953300626 steps=  605 RMS= 0.80608E-03 Markov E=    -402.3052669     t=    79215.5
Qu      21388 E=     -402.3052433427 steps=  393 RMS= 0.96137E-03 Markov E=    -402.3052669     t=    79216.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21389  did not converge
Qu      21389 E=     -400.7559183044 steps=  996 RMS= 0.45068E-02 Markov E=    -402.3052433     t=    79220.2
Qu      21390 E=     -381.2601889080 steps=  734 RMS= 0.80239E-03 Markov E=    -402.3052433     t=    79222.7
Qu      21391 E=     -402.3052695807 steps=  469 RMS= 0.98021E-03 Markov E=    -402.3052433     t=    79224.1
Qu      21392 E=     -381.7537947630 steps=  737 RMS= 0.93220E-03 Markov E=    -402.3052696     t=    79226.5
Qu      21393 E=     -384.8418800066 steps=  728 RMS= 0.74504E-03 Markov E=    -402.3052696     t=    79228.9
Qu      21394 E=     -396.5995261552 steps=  730 RMS= 0.85575E-03 Markov E=    -402.3052696     t=    79231.4
Qu      21395 E=     -402.3052610853 steps=  637 RMS= 0.82179E-03 Markov E=    -402.3052696     t=    79233.6
Qu      21396 E=     -400.0141480235 steps=  634 RMS= 0.91857E-03 Markov E=    -402.3052611     t=    79235.6
Qu      21397 E=     -393.9885882287 steps=  995 RMS= 0.82398E-03 Markov E=    -402.3052611     t=    79239.3
Qu      21398 E=     -402.3052568736 steps=  350 RMS= 0.98596E-03 Markov E=    -402.3052611     t=    79240.2
Qu      21399 E=     -382.4496803695 steps=  714 RMS= 0.88363E-03 Markov E=    -402.3052569     t=    79242.7
Qu      21400 E=     -396.5308630874 steps= 1080 RMS= 0.97945E-03 Markov E=    -402.3052569     t=    79246.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      21401 E=     -399.8645589161 steps= 1164 RMS= 0.98031E-03 Markov E=    -402.3052569     t=    79251.3
Qu      21402 E=     -400.1477722218 steps=  795 RMS= 0.91616E-03 Markov E=    -399.8645589     t=    79254.1
Qu      21403 E=     -397.1207770848 steps=  557 RMS= 0.86843E-03 Markov E=    -400.1477722     t=    79255.9
Qu      21404 E=     -400.1400728490 steps=  482 RMS= 0.99583E-03 Markov E=    -400.1477722     t=    79257.3
Qu      21405 E=     -399.8029025009 steps=  638 RMS= 0.82483E-03 Markov E=    -400.1400728     t=    79259.5
Qu      21406 E=     -394.5403819738 steps=  851 RMS= 0.92693E-03 Markov E=    -399.8029025     t=    79262.4
Qu      21407 E=     -399.8048363930 steps=  597 RMS= 0.88475E-03 Markov E=    -399.8029025     t=    79264.4
Qu      21408 E=     -390.6334675906 steps=  511 RMS= 0.71319E-03 Markov E=    -399.8048364     t=    79265.9
Qu      21409 E=     -400.1400689006 steps=  674 RMS= 0.79887E-03 Markov E=    -399.8048364     t=    79268.2
Qu      21410 E=     -391.4326838130 steps=  740 RMS= 0.75427E-03 Markov E=    -400.1400689     t=    79270.8
Qu      21411 E=     -396.7200424029 steps=  701 RMS= 0.85846E-03 Markov E=    -400.1400689     t=    79273.2
Qu      21412 E=     -386.6472146218 steps=  681 RMS= 0.90005E-03 Markov E=    -400.1400689     t=    79275.5
Qu      21413 E=     -395.2910340950 steps=  531 RMS= 0.95484E-03 Markov E=    -400.1400689     t=    79277.1
Qu      21414 E=     -389.7649504922 steps=  969 RMS= 0.82160E-03 Markov E=    -400.1400689     t=    79280.5
Qu      21415 E=     -400.1400340077 steps=  410 RMS= 0.93032E-03 Markov E=    -400.1400689     t=    79281.6
Qu      21416 E=     -397.5152341326 steps=  712 RMS= 0.98535E-03 Markov E=    -400.1400340     t=    79284.0
Qu      21417 E=     -394.4262867484 steps=  713 RMS= 0.87470E-03 Markov E=    -400.1400340     t=    79286.4
Qu      21418 E=     -384.2945009369 steps=  748 RMS= 0.80406E-03 Markov E=    -400.1400340     t=    79289.0
Qu      21419 E=     -399.6863292244 steps=  605 RMS= 0.93633E-03 Markov E=    -400.1400340     t=    79290.9
Qu      21420 E=     -393.9426729883 steps=  706 RMS= 0.90885E-03 Markov E=    -400.1400340     t=    79293.3
Qu      21421 E=     -401.0025650192 steps=  525 RMS= 0.90406E-03 Markov E=    -400.1400340     t=    79294.9
Qu      21422 E=     -381.6419463596 steps=  829 RMS= 0.90493E-03 Markov E=    -401.0025650     t=    79297.8
Qu      21423 E=     -392.0548983429 steps=  929 RMS= 0.87841E-03 Markov E=    -401.0025650     t=    79301.1
WARNING - Quench   21424  did not converge
Qu      21424 E=  1126929.9873316610 steps=10000 RMS= 0.69470     Markov E=    -401.0025650     t=    79344.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21425  did not converge
Qu      21425 E=   604869.4016782204 steps= 8841 RMS= 0.73651E-02 Markov E=    -401.0025650     t=    79384.9
Qu      21426 E=     -391.4174929451 steps=  595 RMS= 0.86605E-03 Markov E=    -401.0025650     t=    79386.9
Qu      21427 E=     -404.4376558847 steps=  764 RMS= 0.81747E-03 Markov E=    -401.0025650     t=    79389.5
Qu      21428 E=     -400.4089933368 steps=  594 RMS= 0.84027E-03 Markov E=    -404.4376559     t=    79391.4
Qu      21429 E=     -403.1046360429 steps=  471 RMS= 0.73549E-03 Markov E=    -404.4376559     t=    79392.8
Qu      21430 E=     2091.1508263354 steps=  789 RMS= 0.83504E-03 Markov E=    -403.1046360     t=    79395.6
Qu      21431 E=     -400.6583663139 steps=  375 RMS= 0.93960E-03 Markov E=    -403.1046360     t=    79396.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21432  did not converge
Qu      21432 E=   606888.5636263881 steps= 7659 RMS= 0.64293E-02 Markov E=    -403.1046360     t=    79431.3
Qu      21433 E=     -396.2625309078 steps=  573 RMS= 0.84811E-03 Markov E=    -403.1046360     t=    79433.2
WARNING - Quench   21434  did not converge
Qu      21434 E=   405167.8265917413 steps=10000 RMS= 0.59574     Markov E=    -403.1046360     t=    79477.9
Qu      21435 E=     -403.1046562248 steps=  456 RMS= 0.87439E-03 Markov E=    -403.1046360     t=    79479.2
Qu      21436 E=     3282.5396102021 steps=  818 RMS= 0.99581E-03 Markov E=    -403.1046562     t=    79482.1
Qu      21437 E=     -384.2997357823 steps=  692 RMS= 0.93134E-03 Markov E=    -403.1046562     t=    79484.4
Qu      21438 E=     -403.1046193243 steps=  389 RMS= 0.91853E-03 Markov E=    -403.1046562     t=    79485.5
Qu      21439 E=     -403.1046072039 steps=  378 RMS= 0.95453E-03 Markov E=    -403.1046193     t=    79486.5
Qu      21440 E=     -386.9841437804 steps=  593 RMS= 0.98407E-03 Markov E=    -403.1046072     t=    79488.4
Qu      21441 E=     -391.6889241137 steps=  692 RMS= 0.94410E-03 Markov E=    -403.1046072     t=    79490.7
Qu      21442 E=     -398.4695684692 steps=  537 RMS= 0.84670E-03 Markov E=    -403.1046072     t=    79492.3
Qu      21443 E=     -396.0580180418 steps=  839 RMS= 0.77770E-03 Markov E=    -403.1046072     t=    79495.1
Qu      21444 E=     -397.2227820305 steps= 1181 RMS= 0.99667E-03 Markov E=    -403.1046072     t=    79499.5
Qu      21445 E=     -387.4994408514 steps=  865 RMS= 0.98748E-03 Markov E=    -403.1046072     t=    79502.6
Qu      21446 E=     -391.6485590382 steps=  797 RMS= 0.97350E-03 Markov E=    -403.1046072     t=    79505.3
Qu      21447 E=     -378.0615921161 steps= 1079 RMS= 0.67726E-03 Markov E=    -403.1046072     t=    79509.2
Qu      21448 E=     -403.1062429631 steps=  555 RMS= 0.98186E-03 Markov E=    -403.1046072     t=    79510.9
Qu      21449 E=     -404.4450236712 steps=  469 RMS= 0.98166E-03 Markov E=    -403.1062430     t=    79512.3
Qu      21450 E=     -402.9023915325 steps=  701 RMS= 0.66011E-03 Markov E=    -404.4450237     t=    79514.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      21451 E=     -404.4132729788 steps=  641 RMS= 0.90192E-03 Markov E=    -404.4450237     t=    79516.8
WARNING - Quench   21452  did not converge
Qu      21452 E=  1014335.9294193670 steps=10000 RMS=  1.9291     Markov E=    -404.4132730     t=    79561.9
Qu      21453 E=     -404.4132869884 steps=  767 RMS= 0.86690E-03 Markov E=    -404.4132730     t=    79564.5
Qu      21454 E=     -403.4311827897 steps=  840 RMS= 0.86059E-03 Markov E=    -404.4132870     t=    79567.5
Qu      21455 E=     -400.3898260641 steps=  522 RMS= 0.80026E-03 Markov E=    -403.4311828     t=    79569.0
Qu      21456 E=     -393.4352772280 steps=  826 RMS= 0.49492E-03 Markov E=    -403.4311828     t=    79571.8
Qu      21457 E=     -399.9159230270 steps=  813 RMS= 0.96736E-03 Markov E=    -403.4311828     t=    79574.6
Qu      21458 E=     -400.0008309461 steps=  711 RMS= 0.89834E-03 Markov E=    -403.4311828     t=    79577.0
Qu      21459 E=     -394.4116272514 steps=  934 RMS= 0.95303E-03 Markov E=    -403.4311828     t=    79580.4
Qu      21460 E=     2077.5453288977 steps=  850 RMS= 0.55271E-03 Markov E=    -403.4311828     t=    79583.5
Qu      21461 E=     -400.7042683216 steps=  651 RMS= 0.96605E-03 Markov E=    -403.4311828     t=    79585.7
Qu      21462 E=     -403.1045850388 steps=  414 RMS= 0.72793E-03 Markov E=    -403.4311828     t=    79586.9
Qu      21463 E=     -397.9047924311 steps=  686 RMS= 0.71800E-03 Markov E=    -403.4311828     t=    79589.2
Qu      21464 E=     -404.7131908292 steps=  791 RMS= 0.63908E-03 Markov E=    -403.4311828     t=    79592.1
Qu      21465 E=     -392.1761505347 steps=  693 RMS= 0.97872E-03 Markov E=    -404.7131908     t=    79594.3
Qu      21466 E=     -404.7131686389 steps=  479 RMS= 0.98563E-03 Markov E=    -404.7131908     t=    79595.7
Qu      21467 E=     -404.7131383468 steps=  462 RMS= 0.82981E-03 Markov E=    -404.7131686     t=    79597.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21468  did not converge
Qu      21468 E=     -385.3965278125 steps=  983 RMS= 0.35444E-01 Markov E=    -404.7131383     t=    79600.9
Qu      21469 E=     -393.6042650078 steps=  955 RMS= 0.95173E-03 Markov E=    -404.7131383     t=    79604.2
Qu      21470 E=     -391.6710112169 steps=  745 RMS= 0.81129E-03 Markov E=    -404.7131383     t=    79606.7
Qu      21471 E=     -378.0658030199 steps=  742 RMS= 0.86229E-03 Markov E=    -404.7131383     t=    79609.7
Qu      21472 E=     -398.7788694438 steps= 1029 RMS= 0.92876E-03 Markov E=    -404.7131383     t=    79614.1
Qu      21473 E=     -395.4654439737 steps=  964 RMS= 0.84966E-03 Markov E=    -404.7131383     t=    79618.2
Qu      21474 E=     -402.1558162286 steps=  461 RMS= 0.92099E-03 Markov E=    -404.7131383     t=    79619.7
Qu      21475 E=     -404.7131571301 steps=  378 RMS= 0.86776E-03 Markov E=    -404.7131383     t=    79620.8
Qu      21476 E=     -404.8194903332 steps=  692 RMS= 0.80070E-03 Markov E=    -404.7131571     t=    79623.5
Qu      21477 E=     2087.2998493291 steps=  833 RMS= 0.66572E-03 Markov E=    -404.8194903     t=    79626.9
Qu      21478 E=     -404.7966633968 steps=  389 RMS= 0.83678E-03 Markov E=    -404.8194903     t=    79628.0
Qu      21479 E=     -389.0130820079 steps=  921 RMS= 0.83562E-03 Markov E=    -404.7966634     t=    79631.2
Qu      21480 E=     -404.7966859110 steps=  498 RMS= 0.80896E-03 Markov E=    -404.7966634     t=    79632.7
Qu      21481 E=     -403.9781590850 steps=  557 RMS= 0.76444E-03 Markov E=    -404.7966859     t=    79634.4
Qu      21482 E=     -400.3337786103 steps=  935 RMS= 0.74281E-03 Markov E=    -404.7966859     t=    79637.8
Qu      21483 E=     -404.7981395878 steps=  514 RMS= 0.99518E-03 Markov E=    -404.7966859     t=    79639.3
Qu      21484 E=     -389.6068953195 steps=  629 RMS= 0.92576E-03 Markov E=    -404.7981396     t=    79641.3
Qu      21485 E=     -394.0383064644 steps=  774 RMS= 0.85303E-03 Markov E=    -404.7981396     t=    79644.0
Qu      21486 E=     -399.2861225782 steps=  464 RMS= 0.82326E-03 Markov E=    -404.7981396     t=    79645.3
Qu      21487 E=     -403.0673563313 steps=  807 RMS= 0.66551E-03 Markov E=    -404.7981396     t=    79648.1
Qu      21488 E=     -404.7967077780 steps=  504 RMS= 0.86510E-03 Markov E=    -404.7981396     t=    79649.6
Qu      21489 E=     -402.3661478545 steps=  469 RMS= 0.73567E-03 Markov E=    -404.7967078     t=    79651.0
Qu      21490 E=     -404.7977885332 steps=  497 RMS= 0.91194E-03 Markov E=    -404.7967078     t=    79652.4
Qu      21491 E=     -385.2459609129 steps=  859 RMS= 0.82615E-03 Markov E=    -404.7977885     t=    79655.5
Qu      21492 E=     1668.8186127950 steps=  699 RMS= 0.89877E-03 Markov E=    -404.7977885     t=    79657.9
Qu      21493 E=     -404.7966990020 steps=  419 RMS= 0.85168E-03 Markov E=    -404.7977885     t=    79659.1
Qu      21494 E=     3265.7570961477 steps=  699 RMS= 0.66140E-03 Markov E=    -404.7966990     t=    79661.4
Qu      21495 E=     -404.7968380285 steps=  559 RMS= 0.95374E-03 Markov E=    -404.7966990     t=    79663.2
Qu      21496 E=     -404.7966951320 steps=  411 RMS= 0.98187E-03 Markov E=    -404.7968380     t=    79664.3
Qu      21497 E=     -386.1272920748 steps=  580 RMS= 0.75533E-03 Markov E=    -404.7966951     t=    79666.1
Qu      21498 E=     -395.0856228673 steps=  667 RMS= 0.97041E-03 Markov E=    -404.7966951     t=    79668.3
Qu      21499 E=     -395.6656745765 steps=  798 RMS= 0.87471E-03 Markov E=    -404.7966951     t=    79671.1
Qu      21500 E=     2982.0853650359 steps=  835 RMS= 0.94077E-03 Markov E=    -404.7966951     t=    79674.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      21501 E=     -403.3899627003 steps=  761 RMS= 0.75321E-03 Markov E=    -404.7966951     t=    79676.7
Qu      21502 E=     -396.0580462511 steps=  648 RMS= 0.94268E-03 Markov E=    -404.7966951     t=    79678.8
Qu      21503 E=     -403.9150893867 steps=  562 RMS= 0.97517E-03 Markov E=    -404.7966951     t=    79680.6
Qu      21504 E=     -394.9717217057 steps=  615 RMS= 0.99991E-03 Markov E=    -404.7966951     t=    79682.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21505  did not converge
Qu      21505 E=   754689.8552363763 steps= 8539 RMS= 0.57538E-02 Markov E=    -404.7966951     t=    79720.5
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu      21506 E=     -390.0839791031 steps=  752 RMS= 0.58942E-03 Markov E=    -404.7966951     t=    79723.0
Qu      21507 E=     -400.5498035703 steps=  483 RMS= 0.96313E-03 Markov E=    -404.7966951     t=    79724.4
Qu      21508 E=     -387.0945462682 steps=  811 RMS= 0.86982E-03 Markov E=    -404.7966951     t=    79727.0
Qu      21509 E=     -388.9275050071 steps=  757 RMS= 0.57534E-03 Markov E=    -404.7966951     t=    79729.6
Qu      21510 E=     -398.5140421915 steps= 1273 RMS= 0.97883E-03 Markov E=    -404.7966951     t=    79734.3
Qu      21511 E=     2105.8959235415 steps=  571 RMS= 0.96806E-03 Markov E=    -404.7966951     t=    79736.1
Qu      21512 E=     -404.7966889480 steps=  374 RMS= 0.88517E-03 Markov E=    -404.7966951     t=    79737.1
Qu      21513 E=     -392.2004842134 steps= 1068 RMS= 0.72151E-03 Markov E=    -404.7966889     t=    79741.1
Qu      21514 E=     -404.7966922947 steps=  371 RMS= 0.89152E-03 Markov E=    -404.7966889     t=    79742.1
Qu      21515 E=     -388.5645794349 steps=  793 RMS= 0.97210E-03 Markov E=    -404.7966923     t=    79744.8
Qu      21516 E=     -394.4553394488 steps=  869 RMS= 0.66775E-03 Markov E=    -404.7966923     t=    79747.8
Qu      21517 E=     -390.7275217718 steps=  497 RMS= 0.94995E-03 Markov E=    -404.7966923     t=    79749.2
Qu      21518 E=   147521.4333526050 steps= 4285 RMS= 0.91581E-03 Markov E=    -404.7966923     t=    79767.8
Qu      21519 E=     -404.7966943704 steps=  416 RMS= 0.92985E-03 Markov E=    -404.7966923     t=    79768.9
Qu      21520 E=     -404.7966666566 steps=  529 RMS= 0.94592E-03 Markov E=    -404.7966944     t=    79770.6
Qu      21521 E=     -384.9260412055 steps=  878 RMS= 0.83477E-03 Markov E=    -404.7966667     t=    79773.7
Qu      21522 E=     -404.7967134758 steps=  477 RMS= 0.97316E-03 Markov E=    -404.7966667     t=    79775.1
Qu      21523 E=     -405.0728727105 steps=  730 RMS= 0.94797E-03 Markov E=    -404.7967135     t=    79777.5
Qu      21524 E=     -405.1148217725 steps=  500 RMS= 0.94339E-03 Markov E=    -405.0728727     t=    79779.0
Qu      21525 E=     -394.1947383243 steps= 1045 RMS= 0.72176E-03 Markov E=    -405.1148218     t=    79782.6
Qu      21526 E=     -403.1606440217 steps=  606 RMS= 0.92084E-03 Markov E=    -405.1148218     t=    79784.6
Qu      21527 E=     -382.0194232045 steps=  665 RMS= 0.91186E-03 Markov E=    -405.1148218     t=    79786.7
Qu      21528 E=     -394.1447107058 steps=  787 RMS= 0.96802E-03 Markov E=    -405.1148218     t=    79789.4
Qu      21529 E=     -404.7334189195 steps=  547 RMS= 0.99127E-03 Markov E=    -405.1148218     t=    79791.1
Qu      21530 E=     -403.0444294160 steps=  566 RMS= 0.97867E-03 Markov E=    -405.1148218     t=    79792.8
Qu      21531 E=     -394.7056769880 steps=  763 RMS= 0.64425E-03 Markov E=    -405.1148218     t=    79795.4
Qu      21532 E=     -397.6492304962 steps=  728 RMS= 0.61558E-03 Markov E=    -405.1148218     t=    79797.9
Qu      21533 E=     -397.3435611216 steps=  749 RMS= 0.76992E-03 Markov E=    -405.1148218     t=    79800.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21534  did not converge
Qu      21534 E=     -385.8328128693 steps=  992 RMS= 0.18325     Markov E=    -405.1148218     t=    79803.9
Qu      21535 E=     -403.2663682824 steps=  808 RMS= 0.85098E-03 Markov E=    -405.1148218     t=    79806.7
Qu      21536 E=     -404.7334072271 steps=  424 RMS= 0.86106E-03 Markov E=    -405.1148218     t=    79807.8
Qu      21537 E=     -396.3179848074 steps=  459 RMS= 0.95065E-03 Markov E=    -404.7334072     t=    79809.1
Qu      21538 E=     -387.4672820189 steps=  887 RMS= 0.81158E-03 Markov E=    -404.7334072     t=    79812.2
Qu      21539 E=     -390.8399838288 steps=  894 RMS= 0.97824E-03 Markov E=    -404.7334072     t=    79815.4
Qu      21540 E=     -405.6392791489 steps=  816 RMS= 0.88148E-03 Markov E=    -404.7334072     t=    79818.8
Qu      21541 E=     -393.1008951031 steps= 1135 RMS= 0.92529E-03 Markov E=    -405.6392791     t=    79823.6
Qu      21542 E=     -390.5882851772 steps=  659 RMS= 0.98534E-03 Markov E=    -405.6392791     t=    79826.0
Qu      21543 E=     -403.2909566475 steps=  864 RMS= 0.85200E-03 Markov E=    -405.6392791     t=    79829.5
Qu      21544 E=     -403.0800049869 steps=  444 RMS= 0.87606E-03 Markov E=    -405.6392791     t=    79830.9
Qu      21545 E=     -376.8342902398 steps=  699 RMS= 0.81502E-03 Markov E=    -405.6392791     t=    79833.7
Qu      21546 E=     -405.6392841335 steps=  473 RMS= 0.95973E-03 Markov E=    -405.6392791     t=    79835.2
WARNING - Quench   21547  did not converge
Qu      21547 E=  1018931.0280226800 steps=10000 RMS= 0.64465E-01 Markov E=    -405.6392841     t=    79889.2
Qu      21548 E=     -391.7564496001 steps=  803 RMS= 0.94748E-03 Markov E=    -405.6392841     t=    79892.5
Qu      21549 E=     -380.9738139068 steps=  848 RMS= 0.74658E-03 Markov E=    -405.6392841     t=    79895.8
Qu      21550 E=     -405.6393148102 steps=  485 RMS= 0.60546E-03 Markov E=    -405.6392841     t=    79897.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      21551 E=     -405.6393030807 steps=  581 RMS= 0.89682E-03 Markov E=    -405.6393148     t=    79899.0
Qu      21552 E=     2975.0647463966 steps= 1041 RMS= 0.68927E-03 Markov E=    -405.6393031     t=    79902.7
Qu      21553 E=     -405.6389379210 steps=  838 RMS= 0.97298E-03 Markov E=    -405.6393031     t=    79905.6
Qu      21554 E=   147387.0342176350 steps= 5369 RMS= 0.61907E-03 Markov E=    -405.6389379     t=    79928.8
Qu      21555 E=     -396.7402035565 steps=  584 RMS= 0.96450E-03 Markov E=    -405.6389379     t=    79930.6
Qu      21556 E=     -395.3211620450 steps=  744 RMS= 0.91871E-03 Markov E=    -405.6389379     t=    79933.1
Qu      21557 E=     -403.1568378399 steps=  863 RMS= 0.83872E-03 Markov E=    -405.6389379     t=    79936.2
Qu      21558 E=     -403.1065240313 steps=  716 RMS= 0.98250E-03 Markov E=    -403.1568378     t=    79938.6
Qu      21559 E=     -390.2729222546 steps=  610 RMS= 0.97192E-03 Markov E=    -403.1065240     t=    79940.6
Qu      21560 E=     -397.3467758681 steps=  673 RMS= 0.83836E-03 Markov E=    -403.1065240     t=    79942.9
Qu      21561 E=     -385.9983566928 steps=  748 RMS= 0.98611E-03 Markov E=    -403.1065240     t=    79945.3
Qu      21562 E=     3286.3908280112 steps=  840 RMS= 0.99650E-03 Markov E=    -403.1065240     t=    79948.2
Qu      21563 E=     -399.8468260547 steps=  702 RMS= 0.97285E-03 Markov E=    -403.1065240     t=    79950.6
Qu      21564 E=     -400.6271513687 steps=  725 RMS= 0.94030E-03 Markov E=    -399.8468261     t=    79953.1
Qu      21565 E=     -395.5529205975 steps=  656 RMS= 0.89699E-03 Markov E=    -400.6271514     t=    79955.3
Qu      21566 E=     -400.9241678769 steps=  754 RMS= 0.95209E-03 Markov E=    -400.6271514     t=    79957.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21567  did not converge
Qu      21567 E=   560850.2953479097 steps= 6502 RMS= 0.27896E-02 Markov E=    -400.9241679     t=    79986.8
Qu      21568 E=     -389.9134414402 steps=  640 RMS= 0.98193E-03 Markov E=    -400.9241679     t=    79988.8
Qu      21569 E=     -402.9875424672 steps=  665 RMS= 0.90345E-03 Markov E=    -400.9241679     t=    79991.0
Qu      21570 E=     -393.6643796121 steps=  673 RMS= 0.87875E-03 Markov E=    -402.9875425     t=    79993.2
Qu      21571 E=     -388.9760635543 steps=  856 RMS= 0.99055E-03 Markov E=    -402.9875425     t=    79995.9
Qu      21572 E=     -403.4281504356 steps=  859 RMS= 0.68799E-03 Markov E=    -402.9875425     t=    79999.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21573  did not converge
Qu      21573 E=  1799161.5883988000 steps= 9661 RMS= 0.99747E-01 Markov E=    -403.4281504     t=    80042.0
Qu      21574 E=     -393.1703986240 steps=  574 RMS= 0.79138E-03 Markov E=    -403.4281504     t=    80043.8
Qu      21575 E=     -392.7701560068 steps= 1017 RMS= 0.95573E-03 Markov E=    -403.4281504     t=    80047.4
Qu      21576 E=     -392.3966115783 steps=  733 RMS= 0.98670E-03 Markov E=    -403.4281504     t=    80049.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21577  did not converge
Qu      21577 E=   557902.1949342993 steps= 9181 RMS= 0.49975E-02 Markov E=    -403.4281504     t=    80089.7
Qu      21578 E=     -403.4276974180 steps=  550 RMS= 0.98028E-03 Markov E=    -403.4281504     t=    80091.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21579  did not converge
Qu      21579 E=   602989.7608656115 steps= 7580 RMS= 0.49009E-02 Markov E=    -403.4276974     t=    80125.0
Qu      21580 E=     -396.5654032364 steps= 1167 RMS= 0.70693E-03 Markov E=    -403.4276974     t=    80129.1
Qu      21581 E=     -391.9926370918 steps=  631 RMS= 0.89088E-03 Markov E=    -403.4276974     t=    80131.0
Qu      21582 E=     -384.9154043766 steps=  968 RMS= 0.97411E-03 Markov E=    -403.4276974     t=    80134.3
Qu      21583 E=     -405.6392990650 steps=  492 RMS= 0.77814E-03 Markov E=    -403.4276974     t=    80135.8
Qu      21584 E=     -395.3220164362 steps=  889 RMS= 0.86201E-03 Markov E=    -405.6392991     t=    80138.9
Qu      21585 E=     -403.0799204841 steps=  439 RMS= 0.94292E-03 Markov E=    -405.6392991     t=    80140.1
Qu      21586 E=     -403.0795423542 steps=  666 RMS= 0.98690E-03 Markov E=    -405.6392991     t=    80142.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21587  did not converge
Qu      21587 E=     2098.0124417691 steps=  993 RMS= 0.20476E-01 Markov E=    -405.6392991     t=    80145.9
Qu      21588 E=     -405.6388542628 steps=  684 RMS= 0.72627E-03 Markov E=    -405.6392991     t=    80148.2
Qu      21589 E=     -386.2898029079 steps=  854 RMS= 0.89571E-03 Markov E=    -405.6388543     t=    80151.1
Qu      21590 E=     -405.6392689505 steps=  500 RMS= 0.94960E-03 Markov E=    -405.6388543     t=    80152.6
Qu      21591 E=     -405.5395698684 steps=  787 RMS= 0.91624E-03 Markov E=    -405.6392690     t=    80155.2
Qu      21592 E=     -400.0043368174 steps=  679 RMS= 0.88530E-03 Markov E=    -405.5395699     t=    80157.5
Qu      21593 E=     -405.6390014101 steps=  406 RMS= 0.77397E-03 Markov E=    -405.5395699     t=    80158.6
Qu      21594 E=     -394.6694524848 steps=  734 RMS= 0.63171E-03 Markov E=    -405.6390014     t=    80161.1
Qu      21595 E=     -375.7356218505 steps=  767 RMS= 0.88508E-03 Markov E=    -405.6390014     t=    80163.6
Qu      21596 E=     -392.5399468020 steps=  829 RMS= 0.98136E-03 Markov E=    -405.6390014     t=    80166.4
Qu      21597 E=     -405.6393024774 steps=  688 RMS= 0.94913E-03 Markov E=    -405.6390014     t=    80168.8
Qu      21598 E=     -394.9732568542 steps=  725 RMS= 0.55309E-03 Markov E=    -405.6393025     t=    80171.2
Qu      21599 E=     -399.3560764587 steps=  766 RMS= 0.81834E-03 Markov E=    -405.6393025     t=    80173.9
Qu      21600 E=   406089.3738601782 steps= 9429 RMS= 0.90509E-03 Markov E=    -405.6393025     t=    80215.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      21601 E=     -376.9536247433 steps=  757 RMS= 0.93031E-03 Markov E=    -405.6393025     t=    80218.4
Qu      21602 E=     -405.6392797764 steps=  457 RMS= 0.93719E-03 Markov E=    -405.6393025     t=    80219.6
Qu      21603 E=     -402.1910601079 steps=  743 RMS= 0.90260E-03 Markov E=    -405.6392798     t=    80222.0
Qu      21604 E=     -388.1717615074 steps=  957 RMS= 0.84953E-03 Markov E=    -405.6392798     t=    80225.3
Qu      21605 E=     -405.6393125291 steps=  475 RMS= 0.91324E-03 Markov E=    -405.6392798     t=    80226.6
Qu      21606 E=     -405.6391894737 steps=  499 RMS= 0.97862E-03 Markov E=    -405.6393125     t=    80228.1
Qu      21607 E=     -375.6821404452 steps=  621 RMS= 0.99850E-03 Markov E=    -405.6391895     t=    80230.0
Qu      21608 E=     -403.0799867277 steps=  448 RMS= 0.99288E-03 Markov E=    -405.6391895     t=    80231.3
Qu      21609 E=     -405.6392623636 steps=  502 RMS= 0.92822E-03 Markov E=    -405.6391895     t=    80232.7
Qu      21610 E=     3309.8748112283 steps=  832 RMS= 0.93290E-03 Markov E=    -405.6392624     t=    80235.6
Qu      21611 E=     -392.1517332979 steps=  781 RMS= 0.93004E-03 Markov E=    -405.6392624     t=    80238.3
Qu      21612 E=     -394.2590700189 steps=  775 RMS= 0.92840E-03 Markov E=    -405.6392624     t=    80240.9
Qu      21613 E=     3310.1773320737 steps= 1350 RMS= 0.83165E-03 Markov E=    -405.6392624     t=    80246.0
Qu      21614 E=     -379.5454173236 steps=  905 RMS= 0.99523E-03 Markov E=    -405.6392624     t=    80249.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21615  did not converge
Qu      21615 E=     -387.0221613567 steps=  987 RMS=  219.20     Markov E=    -405.6392624     t=    80252.5
Qu      21616 E=     -392.6649501499 steps=  493 RMS= 0.89536E-03 Markov E=    -405.6392624     t=    80253.9
Qu      21617 E=     -405.2559886398 steps=  778 RMS= 0.70906E-03 Markov E=    -405.6392624     t=    80256.5
Qu      21618 E=     3285.7415044787 steps=  848 RMS= 0.94182E-03 Markov E=    -405.2559886     t=    80259.5
Qu      21619 E=     -399.9350561879 steps=  943 RMS= 0.88997E-03 Markov E=    -405.2559886     t=    80262.7
Qu      21620 E=     -382.8863581990 steps=  620 RMS= 0.69338E-03 Markov E=    -405.2559886     t=    80264.7
Qu      21621 E=     -394.7360449531 steps=  703 RMS= 0.89870E-03 Markov E=    -405.2559886     t=    80266.9
Qu      21622 E=     -396.4088636953 steps=  777 RMS= 0.99293E-03 Markov E=    -405.2559886     t=    80269.5
Qu      21623 E=     -385.7811284176 steps=  768 RMS= 0.93002E-03 Markov E=    -405.2559886     t=    80272.1
Qu      21624 E=     -405.2559923599 steps=  559 RMS= 0.84800E-03 Markov E=    -405.2559886     t=    80273.8
WARNING - Quench   21625  did not converge
Qu      21625 E=  1063641.4087245320 steps=10000 RMS= 0.75820     Markov E=    -405.2559924     t=    80315.1
Qu      21626 E=     -389.8374695793 steps=  929 RMS= 0.96142E-03 Markov E=    -405.2559924     t=    80318.5
Qu      21627 E=     -383.6574880350 steps=  721 RMS= 0.98828E-03 Markov E=    -405.2559924     t=    80320.9
Qu      21628 E=     -405.2559885170 steps=  489 RMS= 0.89954E-03 Markov E=    -405.2559924     t=    80322.3
Qu      21629 E=     -392.4071739301 steps=  606 RMS= 0.84987E-03 Markov E=    -405.2559885     t=    80324.2
Qu      21630 E=     -394.1766717248 steps=  831 RMS= 0.93635E-03 Markov E=    -405.2559885     t=    80327.1
Qu      21631 E=     -404.8137615185 steps=  691 RMS= 0.90910E-03 Markov E=    -405.2559885     t=    80329.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21632  did not converge
Qu      21632 E=     -397.9519089229 steps=  993 RMS=  969.83     Markov E=    -404.8137615     t=    80333.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21633  did not converge
Qu      21633 E=     -383.9238483678 steps=  978 RMS= 0.10108E-01 Markov E=    -404.8137615     t=    80336.6
Qu      21634 E=     3276.1721093522 steps=  911 RMS= 0.82316E-03 Markov E=    -404.8137615     t=    80339.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21635  did not converge
Qu      21635 E=     2965.4044040296 steps=  994 RMS= 0.48856E-02 Markov E=    -404.8137615     t=    80343.7
Qu      21636 E=     -401.5099624379 steps=  759 RMS= 0.93845E-03 Markov E=    -404.8137615     t=    80346.3
Qu      21637 E=     -393.9042358739 steps=  671 RMS= 0.98667E-03 Markov E=    -404.8137615     t=    80348.6
Qu      21638 E=     -393.0778954259 steps=  829 RMS= 0.59522E-03 Markov E=    -404.8137615     t=    80351.5
Qu      21639 E=     -401.5100633788 steps=  902 RMS= 0.91331E-03 Markov E=    -404.8137615     t=    80354.8
Qu      21640 E=     -403.5841110021 steps=  759 RMS= 0.94786E-03 Markov E=    -404.8137615     t=    80357.5
Qu      21641 E=     -402.5911389413 steps=  594 RMS= 0.83122E-03 Markov E=    -404.8137615     t=    80359.4
Qu      21642 E=     -403.7505743150 steps=  453 RMS= 0.80763E-03 Markov E=    -404.8137615     t=    80360.7
Qu      21643 E=     -399.7899695504 steps=  649 RMS= 0.93447E-03 Markov E=    -403.7505743     t=    80362.9
Qu      21644 E=     -387.2579529406 steps= 1199 RMS= 0.98501E-03 Markov E=    -403.7505743     t=    80367.2
Qu      21645 E=     -397.4687470090 steps=  959 RMS= 0.84367E-03 Markov E=    -403.7505743     t=    80370.7
Qu      21646 E=     -403.6371307055 steps=  688 RMS= 0.98543E-03 Markov E=    -403.7505743     t=    80372.9
Qu      21647 E=     -403.7505693676 steps=  625 RMS= 0.99452E-03 Markov E=    -403.6371307     t=    80375.0
Qu      21648 E=     -403.7575425398 steps=  504 RMS= 0.71145E-03 Markov E=    -403.7505694     t=    80376.5
Qu      21649 E=     -403.7575093026 steps=  489 RMS= 0.99001E-03 Markov E=    -403.7575425     t=    80377.9
Qu      21650 E=     2933.2358959950 steps=  632 RMS= 0.69014E-03 Markov E=    -403.7575093     t=    80379.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      21651 E=     -391.6495844771 steps=  988 RMS= 0.77551E-03 Markov E=    -403.7575093     t=    80383.5
Qu      21652 E=     -401.5539169670 steps=  409 RMS= 0.98061E-03 Markov E=    -403.7575093     t=    80384.6
Qu      21653 E=     -390.6564267904 steps=  803 RMS= 0.81269E-03 Markov E=    -401.5539170     t=    80387.5
Qu      21654 E=     -383.8558957553 steps=  866 RMS= 0.70060E-03 Markov E=    -401.5539170     t=    80390.5
Qu      21655 E=     -397.9244610000 steps=  549 RMS= 0.99479E-03 Markov E=    -401.5539170     t=    80392.2
Qu      21656 E=     -394.2460239541 steps=  835 RMS= 0.72686E-03 Markov E=    -401.5539170     t=    80395.1
Qu      21657 E=     -380.2868493732 steps=  866 RMS= 0.88556E-03 Markov E=    -401.5539170     t=    80398.0
Qu      21658 E=     -390.7485556024 steps=  584 RMS= 0.87844E-03 Markov E=    -401.5539170     t=    80399.9
Qu      21659 E=     -381.6092399006 steps=  968 RMS= 0.98306E-03 Markov E=    -401.5539170     t=    80403.4
Qu      21660 E=     -402.9199767307 steps=  874 RMS= 0.76737E-03 Markov E=    -401.5539170     t=    80406.4
Qu      21661 E=     -403.7505570833 steps=  692 RMS= 0.89636E-03 Markov E=    -402.9199767     t=    80408.8
Qu      21662 E=     -403.2340921878 steps=  435 RMS= 0.88017E-03 Markov E=    -403.7505571     t=    80410.0
Qu      21663 E=     -402.3508340039 steps=  609 RMS= 0.87676E-03 Markov E=    -403.7505571     t=    80412.0
Qu      21664 E=     -400.6736463404 steps=  790 RMS= 0.77956E-03 Markov E=    -403.7505571     t=    80414.7
Qu      21665 E=     -391.2784097802 steps=  776 RMS= 0.81630E-03 Markov E=    -403.7505571     t=    80417.3
Qu      21666 E=     3314.2858175214 steps=  762 RMS= 0.78779E-03 Markov E=    -403.7505571     t=    80419.9
Qu      21667 E=     -403.7505594379 steps=  366 RMS= 0.94414E-03 Markov E=    -403.7505571     t=    80420.9
WARNING - Quench   21668  did not converge
Qu      21668 E=   602988.5343180184 steps=10000 RMS= 0.86957     Markov E=    -403.7505594     t=    80465.7
Qu      21669 E=     -401.8113318007 steps=  432 RMS= 0.91336E-03 Markov E=    -403.7505594     t=    80466.9
Qu      21670 E=     -394.2460643821 steps=  860 RMS= 0.81271E-03 Markov E=    -403.7505594     t=    80469.8
Qu      21671 E=     -395.5829582313 steps=  726 RMS= 0.83032E-03 Markov E=    -403.7505594     t=    80472.3
Qu      21672 E=     -403.7505656855 steps=  383 RMS= 0.98075E-03 Markov E=    -403.7505594     t=    80473.4
Qu      21673 E=     -403.7075814449 steps=  730 RMS= 0.86760E-03 Markov E=    -403.7505657     t=    80475.9
Qu      21674 E=     -403.6565187369 steps=  673 RMS= 0.99875E-03 Markov E=    -403.7075814     t=    80478.1
Qu      21675 E=     -403.4225453757 steps=  806 RMS= 0.97649E-03 Markov E=    -403.6565187     t=    80480.8
WARNING - Quench   21676  did not converge
Qu      21676 E=  1010548.1945197450 steps=10000 RMS= 0.21456     Markov E=    -403.6565187     t=    80524.7
Qu      21677 E=     -393.5730847962 steps=  518 RMS= 0.93882E-03 Markov E=    -403.6565187     t=    80526.2
Qu      21678 E=     -403.7505766896 steps=  551 RMS= 0.92651E-03 Markov E=    -403.6565187     t=    80527.9
Qu      21679 E=     -404.0551180547 steps=  428 RMS= 0.96375E-03 Markov E=    -403.7505767     t=    80529.1
Qu      21680 E=     -399.3962913906 steps=  906 RMS= 0.60506E-03 Markov E=    -404.0551181     t=    80532.2
Qu      21681 E=     -376.5191399754 steps=  720 RMS= 0.82269E-03 Markov E=    -399.3962914     t=    80534.7
Qu      21682 E=     3279.7734589381 steps=  925 RMS= 0.90773E-03 Markov E=    -399.3962914     t=    80538.0
Qu      21683 E=     -401.2478853689 steps=  545 RMS= 0.90455E-03 Markov E=    -399.3962914     t=    80539.7
Qu      21684 E=     -394.9966729261 steps=  681 RMS= 0.81612E-03 Markov E=    -401.2478854     t=    80542.0
Qu      21685 E=     -397.9327797258 steps=  539 RMS= 0.90172E-03 Markov E=    -401.2478854     t=    80543.7
Qu      21686 E=     -395.7709611706 steps=  739 RMS= 0.66103E-03 Markov E=    -401.2478854     t=    80546.2
Qu      21687 E=     3315.5392523173 steps=  955 RMS= 0.73132E-03 Markov E=    -401.2478854     t=    80549.7
Qu      21688 E=     -398.6098219191 steps=  518 RMS= 0.87538E-03 Markov E=    -401.2478854     t=    80551.3
Qu      21689 E=     -399.9892530498 steps=  757 RMS= 0.90287E-03 Markov E=    -398.6098219     t=    80553.9
Qu      21690 E=     -389.5962892124 steps=  541 RMS= 0.81510E-03 Markov E=    -399.9892530     t=    80555.6
Qu      21691 E=     -396.8057798733 steps=  758 RMS= 0.95337E-03 Markov E=    -399.9892530     t=    80558.2
Qu      21692 E=     -400.0213279957 steps=  612 RMS= 0.93857E-03 Markov E=    -399.9892530     t=    80560.2
Qu      21693 E=     -391.5795331899 steps=  813 RMS= 0.65231E-03 Markov E=    -400.0213280     t=    80563.0
Qu      21694 E=     -400.2517440285 steps=  850 RMS= 0.86257E-03 Markov E=    -400.0213280     t=    80566.1
Qu      21695 E=     -400.2483193835 steps=  806 RMS= 0.85138E-03 Markov E=    -400.2517440     t=    80568.9
Qu      21696 E=     -400.2483696661 steps=  922 RMS= 0.79272E-03 Markov E=    -400.2483194     t=    80572.2
Qu      21697 E=     -400.2483747248 steps=  483 RMS= 0.75393E-03 Markov E=    -400.2483697     t=    80573.7
Qu      21698 E=     -400.2482579426 steps=  726 RMS= 0.88664E-03 Markov E=    -400.2483747     t=    80576.1
Qu      21699 E=     -393.6679448308 steps=  823 RMS= 0.82956E-03 Markov E=    -400.2482579     t=    80578.9
Qu      21700 E=     -400.2500217499 steps=  749 RMS= 0.87196E-03 Markov E=    -400.2482579     t=    80581.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      21701 E=     -398.2728933887 steps=  499 RMS= 0.97604E-03 Markov E=    -400.2500217     t=    80583.2
Qu      21702 E=     -397.1318200030 steps=  592 RMS= 0.91054E-03 Markov E=    -400.2500217     t=    80585.1
Qu      21703 E=     -401.0629911947 steps=  738 RMS= 0.81685E-03 Markov E=    -400.2500217     t=    80587.7
Qu      21704 E=     -401.0628866671 steps=  397 RMS= 0.91186E-03 Markov E=    -401.0629912     t=    80588.7
Qu      21705 E=     -401.0883981865 steps=  764 RMS= 0.96731E-03 Markov E=    -401.0628867     t=    80591.4
Qu      21706 E=     -398.6292196579 steps=  657 RMS= 0.85943E-03 Markov E=    -401.0883982     t=    80593.5
Qu      21707 E=     -399.4182425239 steps=  753 RMS= 0.48706E-03 Markov E=    -401.0883982     t=    80596.1
WARNING - Quench   21708  did not converge
Qu      21708 E=  1071491.3469915130 steps=10000 RMS= 0.59142E-01 Markov E=    -401.0883982     t=    80639.1
Qu      21709 E=     -401.0629570226 steps=  480 RMS= 0.94355E-03 Markov E=    -401.0883982     t=    80640.5
Qu      21710 E=     -403.3888788536 steps=  464 RMS= 0.93373E-03 Markov E=    -401.0629570     t=    80641.8
Qu      21711 E=     -403.3888722931 steps=  709 RMS= 0.82057E-03 Markov E=    -403.3888789     t=    80644.2
Qu      21712 E=     -403.3888929569 steps=  607 RMS= 0.89328E-03 Markov E=    -403.3888723     t=    80646.2
Qu      21713 E=     -401.8321795158 steps=  447 RMS= 0.93652E-03 Markov E=    -403.3888930     t=    80647.4
Qu      21714 E=     -401.8322365375 steps=  516 RMS= 0.88904E-03 Markov E=    -401.8321795     t=    80649.0
Qu      21715 E=     -401.8321921074 steps=  573 RMS= 0.92487E-03 Markov E=    -401.8322365     t=    80650.8
Qu      21716 E=     -399.7564053854 steps=  695 RMS= 0.83540E-03 Markov E=    -401.8321921     t=    80653.1
Qu      21717 E=     -402.7941441214 steps=  664 RMS= 0.98670E-03 Markov E=    -401.8321921     t=    80655.3
Qu      21718 E=     -402.7941274514 steps=  580 RMS= 0.99770E-03 Markov E=    -402.7941441     t=    80657.1
Qu      21719 E=     -376.2412902470 steps=  880 RMS= 0.95915E-03 Markov E=    -402.7941275     t=    80659.9
Qu      21720 E=     -402.7941460761 steps=  596 RMS= 0.75600E-03 Markov E=    -402.7941275     t=    80661.8
Qu      21721 E=     -401.6069790836 steps=  729 RMS= 0.96748E-03 Markov E=    -402.7941461     t=    80664.1
Qu      21722 E=     -402.7941523455 steps=  895 RMS= 0.50955E-03 Markov E=    -401.6069791     t=    80667.3
Qu      21723 E=     -397.1137989276 steps=  458 RMS= 0.90748E-03 Markov E=    -402.7941523     t=    80668.6
Qu      21724 E=     -396.9094286250 steps=  782 RMS= 0.56919E-03 Markov E=    -402.7941523     t=    80671.3
Qu      21725 E=     -400.6849957747 steps=  671 RMS= 0.89291E-03 Markov E=    -402.7941523     t=    80673.5
Qu      21726 E=     -396.2964694119 steps=  796 RMS= 0.92273E-03 Markov E=    -400.6849958     t=    80676.2
Qu      21727 E=     -387.5503462755 steps=  861 RMS= 0.98201E-03 Markov E=    -400.6849958     t=    80679.2
Qu      21728 E=     -400.6901181067 steps=  619 RMS= 0.93684E-03 Markov E=    -400.6849958     t=    80681.2
Qu      21729 E=     -403.2246480435 steps=  832 RMS= 0.62050E-03 Markov E=    -400.6901181     t=    80684.2
Qu      21730 E=     -399.6557285058 steps=  688 RMS= 0.60267E-03 Markov E=    -403.2246480     t=    80686.5
Qu      21731 E=     -397.8351011055 steps=  841 RMS= 0.65465E-03 Markov E=    -403.2246480     t=    80689.5
Qu      21732 E=     -403.2245740596 steps=  681 RMS= 0.76419E-03 Markov E=    -403.2246480     t=    80691.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21733  did not converge
Qu      21733 E=     -399.0543804730 steps=  991 RMS=  2.5673     Markov E=    -403.2245741     t=    80695.3
Qu      21734 E=     -386.2312734172 steps=  982 RMS= 0.80562E-03 Markov E=    -403.2245741     t=    80698.7
Qu      21735 E=     -400.0996912039 steps=  849 RMS= 0.78797E-03 Markov E=    -403.2245741     t=    80701.7
Qu      21736 E=     -395.3130848579 steps=  629 RMS= 0.89258E-03 Markov E=    -400.0996912     t=    80703.8
Qu      21737 E=     -393.3821362160 steps=  683 RMS= 0.90470E-03 Markov E=    -400.0996912     t=    80706.0
Qu      21738 E=     -386.7859048652 steps=  853 RMS= 0.72450E-03 Markov E=    -400.0996912     t=    80708.9
Qu      21739 E=     -394.3258422999 steps=  723 RMS= 0.74820E-03 Markov E=    -400.0996912     t=    80711.3
Qu      21740 E=     2081.0314254322 steps=  668 RMS= 0.97276E-03 Markov E=    -400.0996912     t=    80713.5
Qu      21741 E=     -392.2766067015 steps=  965 RMS= 0.63937E-03 Markov E=    -400.0996912     t=    80717.1
Qu      21742 E=     -399.8385870750 steps=  601 RMS= 0.86574E-03 Markov E=    -400.0996912     t=    80719.0
Qu      21743 E=     -398.8068556730 steps=  819 RMS= 0.96339E-03 Markov E=    -399.8385871     t=    80721.8
Qu      21744 E=     -394.2965009750 steps=  759 RMS= 0.68919E-03 Markov E=    -399.8385871     t=    80724.4
Qu      21745 E=     -379.9357186753 steps=  717 RMS= 0.97652E-03 Markov E=    -399.8385871     t=    80727.1
Qu      21746 E=     -397.1425592733 steps=  729 RMS= 0.96002E-03 Markov E=    -399.8385871     t=    80729.6
Qu      21747 E=     -388.3146579580 steps=  472 RMS= 0.82587E-03 Markov E=    -399.8385871     t=    80731.0
Qu      21748 E=     -378.2686397456 steps=  832 RMS= 0.80562E-03 Markov E=    -399.8385871     t=    80733.7
Qu      21749 E=     2978.9680023496 steps=  845 RMS= 0.84904E-03 Markov E=    -399.8385871     t=    80736.7
Qu      21750 E=     -397.1421934113 steps=  702 RMS= 0.44738E-03 Markov E=    -399.8385871     t=    80739.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      21751 E=     -396.1961382441 steps=  624 RMS= 0.93376E-03 Markov E=    -397.1421934     t=    80741.0
Qu      21752 E=     -393.9051635624 steps=  811 RMS= 0.84522E-03 Markov E=    -396.1961382     t=    80743.9
Qu      21753 E=     -392.2772990244 steps=  539 RMS= 0.95394E-03 Markov E=    -396.1961382     t=    80745.5
Qu      21754 E=     -394.6276989759 steps=  972 RMS= 0.72734E-03 Markov E=    -396.1961382     t=    80749.0
Qu      21755 E=     -399.9167936571 steps= 1084 RMS= 0.92850E-03 Markov E=    -394.6276990     t=    80753.0
Qu      21756 E=     -379.0789583591 steps=  772 RMS= 0.74634E-03 Markov E=    -399.9167937     t=    80755.7
Qu      21757 E=     -388.2601830997 steps=  748 RMS= 0.99963E-03 Markov E=    -399.9167937     t=    80758.2
Qu      21758 E=     -396.5437210974 steps=  755 RMS= 0.65977E-03 Markov E=    -399.9167937     t=    80760.7
Qu      21759 E=     -397.2324480318 steps=  810 RMS= 0.88386E-03 Markov E=    -399.9167937     t=    80763.5
Qu      21760 E=     -395.0215408111 steps=  885 RMS= 0.55018E-03 Markov E=    -399.9167937     t=    80766.6
Qu      21761 E=     -386.5145813511 steps=  606 RMS= 0.92370E-03 Markov E=    -399.9167937     t=    80768.5
Qu      21762 E=     -390.2292414837 steps=  657 RMS= 0.99617E-03 Markov E=    -399.9167937     t=    80770.6
Qu      21763 E=     -399.9170480471 steps=  807 RMS= 0.99921E-03 Markov E=    -399.9167937     t=    80773.4
Qu      21764 E=     -401.3039884209 steps=  771 RMS= 0.86801E-03 Markov E=    -399.9170480     t=    80776.0
Qu      21765 E=     -392.0426792724 steps=  640 RMS= 0.88544E-03 Markov E=    -401.3039884     t=    80778.0
Qu      21766 E=     -402.7169147228 steps=  722 RMS= 0.95037E-03 Markov E=    -401.3039884     t=    80780.3
Qu      21767 E=     -392.9074839016 steps=  752 RMS= 0.62982E-03 Markov E=    -402.7169147     t=    80782.9
Qu      21768 E=     -400.7183805263 steps=  847 RMS= 0.84668E-03 Markov E=    -402.7169147     t=    80785.7
Qu      21769 E=     -396.0392885825 steps=  689 RMS= 0.98571E-03 Markov E=    -400.7183805     t=    80788.0
Qu      21770 E=     -392.6977114892 steps=  766 RMS= 0.89254E-03 Markov E=    -400.7183805     t=    80790.6
Qu      21771 E=     -397.6247290038 steps=  767 RMS= 0.87503E-03 Markov E=    -400.7183805     t=    80793.3
Qu      21772 E=     -398.9988382697 steps=  720 RMS= 0.96782E-03 Markov E=    -400.7183805     t=    80795.7
Qu      21773 E=     -398.6559767212 steps=  763 RMS= 0.87431E-03 Markov E=    -400.7183805     t=    80798.2
Qu      21774 E=     -398.9675242123 steps=  812 RMS= 0.94302E-03 Markov E=    -400.7183805     t=    80801.1
Qu      21775 E=     -398.9675042356 steps=  348 RMS= 0.74116E-03 Markov E=    -398.9675242     t=    80802.0
Qu      21776 E=     2093.2302496359 steps=  527 RMS= 0.95980E-03 Markov E=    -398.9675042     t=    80803.6
Qu      21777 E=     3323.9626065134 steps=  716 RMS= 0.87361E-03 Markov E=    -398.9675042     t=    80805.9
Qu      21778 E=     -388.9779898883 steps=  855 RMS= 0.76814E-03 Markov E=    -398.9675042     t=    80808.9
Qu      21779 E=     -395.1385508579 steps=  766 RMS= 0.80918E-03 Markov E=    -398.9675042     t=    80811.5
Qu      21780 E=     -396.7835654006 steps=  939 RMS= 0.81503E-03 Markov E=    -398.9675042     t=    80814.8
Qu      21781 E=     -398.9674594799 steps=  316 RMS= 0.84775E-03 Markov E=    -398.9675042     t=    80815.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21782  did not converge
Qu      21782 E=   430544.0024731375 steps= 7193 RMS= 0.93549E-02 Markov E=    -398.9674595     t=    80846.4
WARNING - Quench   21783  did not converge
Qu      21783 E=   599933.3585987522 steps=10000 RMS= 0.44198     Markov E=    -398.9674595     t=    80890.8
Qu      21784 E=     -395.5280946679 steps=  852 RMS= 0.85588E-03 Markov E=    -398.9674595     t=    80893.9
Qu      21785 E=     -390.7981676861 steps=  617 RMS= 0.71376E-03 Markov E=    -398.9674595     t=    80895.8
Qu      21786 E=     -394.5960638726 steps=  485 RMS= 0.89421E-03 Markov E=    -398.9674595     t=    80897.3
Qu      21787 E=     -399.8248701342 steps=  951 RMS= 0.98389E-03 Markov E=    -394.5960639     t=    80900.6
Qu      21788 E=     2101.0145017367 steps=  773 RMS= 0.82801E-03 Markov E=    -399.8248701     t=    80903.2
Qu      21789 E=     -396.6635183573 steps=  773 RMS= 0.81825E-03 Markov E=    -399.8248701     t=    80905.9
Qu      21790 E=     -396.2585277090 steps=  830 RMS= 0.79740E-03 Markov E=    -399.8248701     t=    80908.9
Qu      21791 E=     -390.4940865655 steps=  548 RMS= 0.84034E-03 Markov E=    -399.8248701     t=    80910.6
Qu      21792 E=     -400.8514556271 steps=  564 RMS= 0.92351E-03 Markov E=    -399.8248701     t=    80912.3
Qu      21793 E=     -401.0064230575 steps=  470 RMS= 0.96851E-03 Markov E=    -400.8514556     t=    80913.7
Qu      21794 E=     -401.9760578488 steps=  492 RMS= 0.90062E-03 Markov E=    -401.0064231     t=    80915.1
Qu      21795 E=     -399.7854418603 steps=  446 RMS= 0.91987E-03 Markov E=    -401.9760578     t=    80916.4
Qu      21796 E=     -405.9452008669 steps=  540 RMS= 0.98928E-03 Markov E=    -399.7854419     t=    80918.0
Qu      21797 E=     -405.9462891847 steps=  497 RMS= 0.76183E-03 Markov E=    -405.9452009     t=    80919.5
Qu      21798 E=     -398.8242542641 steps=  831 RMS= 0.99303E-03 Markov E=    -405.9462892     t=    80922.4
Qu      21799 E=     -402.8331538158 steps=  680 RMS= 0.76466E-03 Markov E=    -405.9462892     t=    80924.7
Qu      21800 E=     -402.9486498864 steps=  452 RMS= 0.94591E-03 Markov E=    -405.9462892     t=    80925.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      21801 E=     -403.5441128419 steps=  718 RMS= 0.99725E-03 Markov E=    -405.9462892     t=    80928.4
Qu      21802 E=     -391.3470969874 steps=  781 RMS= 0.57733E-03 Markov E=    -405.9462892     t=    80931.1
Qu      21803 E=     -405.9460011531 steps=  588 RMS= 0.92350E-03 Markov E=    -405.9462892     t=    80932.9
Qu      21804 E=     -390.9703196917 steps=  747 RMS= 0.99522E-03 Markov E=    -405.9460012     t=    80935.5
Qu      21805 E=     -400.3667524614 steps=  739 RMS= 0.70196E-03 Markov E=    -405.9460012     t=    80938.1
Qu      21806 E=     -402.1804702412 steps=  861 RMS= 0.72402E-03 Markov E=    -405.9460012     t=    80941.0
Qu      21807 E=     -381.4955158934 steps=  732 RMS= 0.96703E-03 Markov E=    -405.9460012     t=    80943.4
Qu      21808 E=     -397.6778516417 steps=  532 RMS= 0.95326E-03 Markov E=    -405.9460012     t=    80945.0
Qu      21809 E=     -400.6245918276 steps=  731 RMS= 0.86530E-03 Markov E=    -405.9460012     t=    80947.5
WARNING - Quench   21810  did not converge
Qu      21810 E=  1008584.5459409650 steps=10000 RMS=  6.9275     Markov E=    -405.9460012     t=    80992.0
Qu      21811 E=     -392.1383605562 steps=  632 RMS= 0.97010E-03 Markov E=    -405.9460012     t=    80994.1
Qu      21812 E=     -390.3057527754 steps=  618 RMS= 0.96144E-03 Markov E=    -405.9460012     t=    80996.0
Qu      21813 E=     -377.2201188042 steps=  860 RMS= 0.42091E-03 Markov E=    -405.9460012     t=    80999.0
Qu      21814 E=     -387.6551431233 steps=  755 RMS= 0.72520E-03 Markov E=    -405.9460012     t=    81001.4
Qu      21815 E=     -395.1210060444 steps=  790 RMS= 0.89853E-03 Markov E=    -405.9460012     t=    81004.0
Qu      21816 E=     -403.4191689579 steps=  738 RMS= 0.94132E-03 Markov E=    -405.9460012     t=    81006.5
Qu      21817 E=     -399.9573777652 steps=  663 RMS= 0.99933E-03 Markov E=    -403.4191690     t=    81008.6
Qu      21818 E=     -396.1579645035 steps=  551 RMS= 0.91729E-03 Markov E=    -403.4191690     t=    81010.3
Qu      21819 E=     -401.0644554386 steps=  552 RMS= 0.93456E-03 Markov E=    -403.4191690     t=    81011.9
Qu      21820 E=     -401.6671190308 steps=  509 RMS= 0.80441E-03 Markov E=    -403.4191690     t=    81013.4
Qu      21821 E=     -397.6024732494 steps=  804 RMS= 0.90616E-03 Markov E=    -401.6671190     t=    81016.1
Qu      21822 E=     -396.2182642812 steps=  829 RMS= 0.65019E-03 Markov E=    -401.6671190     t=    81019.0
Qu      21823 E=     -398.3848694692 steps=  631 RMS= 0.99879E-03 Markov E=    -401.6671190     t=    81021.0
Qu      21824 E=     -401.1245418543 steps=  779 RMS= 0.92868E-03 Markov E=    -401.6671190     t=    81023.7
Qu      21825 E=   160027.3828517228 steps= 5088 RMS= 0.92948E-03 Markov E=    -401.6671190     t=    81046.1
WARNING - Quench   21826  did not converge
Qu      21826 E=  1068186.9756662040 steps=10000 RMS= 0.88125     Markov E=    -401.6671190     t=    81088.7
Qu      21827 E=     -392.7231909620 steps=  658 RMS= 0.73273E-03 Markov E=    -401.6671190     t=    81090.9
Qu      21828 E=     -397.4949101570 steps=  455 RMS= 0.96630E-03 Markov E=    -401.6671190     t=    81092.2
Qu      21829 E=     -387.3262564072 steps=  750 RMS= 0.67755E-03 Markov E=    -401.6671190     t=    81094.6
Qu      21830 E=     -402.4478891747 steps=  735 RMS= 0.83365E-03 Markov E=    -401.6671190     t=    81097.1
Qu      21831 E=     -390.2468440441 steps=  513 RMS= 0.88261E-03 Markov E=    -402.4478892     t=    81098.6
Qu      21832 E=     -397.5256219374 steps=  842 RMS= 0.70298E-03 Markov E=    -402.4478892     t=    81101.6
Qu      21833 E=     -397.3680989929 steps=  704 RMS= 0.70555E-03 Markov E=    -402.4478892     t=    81104.0
Qu      21834 E=     -383.8456386024 steps=  783 RMS= 0.92123E-03 Markov E=    -402.4478892     t=    81106.7
Qu      21835 E=     -400.1904780381 steps=  818 RMS= 0.93270E-03 Markov E=    -402.4478892     t=    81109.6
Qu      21836 E=     -395.8205918355 steps=  550 RMS= 0.98833E-03 Markov E=    -402.4478892     t=    81111.3
Qu      21837 E=     -393.2423736165 steps=  658 RMS= 0.98114E-03 Markov E=    -402.4478892     t=    81113.4
Qu      21838 E=     -391.8412450420 steps=  600 RMS= 0.95111E-03 Markov E=    -402.4478892     t=    81115.3
Qu      21839 E=     -395.5450257940 steps=  760 RMS= 0.78666E-03 Markov E=    -402.4478892     t=    81117.9
Qu      21840 E=     -402.0859858652 steps=  706 RMS= 0.72993E-03 Markov E=    -402.4478892     t=    81120.3
Qu      21841 E=     -396.1939668941 steps=  781 RMS= 0.84746E-03 Markov E=    -402.0859859     t=    81123.0
Qu      21842 E=     -398.4476918071 steps=  652 RMS= 0.56700E-03 Markov E=    -402.0859859     t=    81125.1
Qu      21843 E=     -403.2745500190 steps= 1070 RMS= 0.86173E-03 Markov E=    -402.0859859     t=    81128.9
WARNING - Quench   21844  did not converge
Qu      21844 E=   402456.3446568787 steps=10000 RMS= 0.12488     Markov E=    -403.2745500     t=    81172.6
Qu      21845 E=     -402.7397705716 steps=  821 RMS= 0.92722E-03 Markov E=    -403.2745500     t=    81175.6
Qu      21846 E=     -385.1841085227 steps=  658 RMS= 0.83323E-03 Markov E=    -402.7397706     t=    81177.7
Qu      21847 E=     3318.0695149510 steps=  637 RMS= 0.98469E-03 Markov E=    -402.7397706     t=    81179.8
Qu      21848 E=     -398.3091412225 steps=  658 RMS= 0.50110E-03 Markov E=    -402.7397706     t=    81181.9
Qu      21849 E=     -384.6654680750 steps=  955 RMS= 0.43194E-03 Markov E=    -398.3091412     t=    81185.2
Qu      21850 E=     -403.2939465209 steps=  686 RMS= 0.87394E-03 Markov E=    -398.3091412     t=    81187.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      21851 E=     -399.8344702253 steps=  498 RMS= 0.93037E-03 Markov E=    -403.2939465     t=    81189.0
Qu      21852 E=     -403.5035139870 steps=  611 RMS= 0.76924E-03 Markov E=    -403.2939465     t=    81190.9
Qu      21853 E=     -388.1921031104 steps=  804 RMS= 0.75396E-03 Markov E=    -403.5035140     t=    81193.6
Qu      21854 E=     -390.5359341816 steps= 1194 RMS= 0.65729E-03 Markov E=    -403.5035140     t=    81197.9
Qu      21855 E=     -401.7397484170 steps=  589 RMS= 0.79113E-03 Markov E=    -403.5035140     t=    81199.9
Qu      21856 E=     -403.5035367673 steps=  585 RMS= 0.97467E-03 Markov E=    -403.5035140     t=    81201.7
Qu      21857 E=     -403.5035302241 steps=  537 RMS= 0.86500E-03 Markov E=    -403.5035368     t=    81203.4
Qu      21858 E=     -392.0328328263 steps=  734 RMS= 0.68846E-03 Markov E=    -403.5035302     t=    81205.7
Qu      21859 E=     -384.4269136411 steps=  843 RMS= 0.82484E-03 Markov E=    -403.5035302     t=    81208.6
Qu      21860 E=     -403.5035187085 steps=  487 RMS= 0.88467E-03 Markov E=    -403.5035302     t=    81210.1
Qu      21861 E=     -392.3801199807 steps=  567 RMS= 0.93616E-03 Markov E=    -403.5035187     t=    81211.8
Qu      21862 E=     -403.5034727808 steps=  451 RMS= 0.97814E-03 Markov E=    -403.5035187     t=    81213.1
Qu      21863 E=     -402.7515387736 steps=  484 RMS= 0.87278E-03 Markov E=    -403.5034728     t=    81214.5
Qu      21864 E=     3307.3318503085 steps= 1213 RMS= 0.40983E-03 Markov E=    -403.5034728     t=    81218.9
Qu      21865 E=     -403.5174585777 steps=  575 RMS= 0.98204E-03 Markov E=    -403.5034728     t=    81220.8
Qu      21866 E=     -397.9082775295 steps=  638 RMS= 0.91482E-03 Markov E=    -403.5174586     t=    81222.9
Qu      21867 E=     3280.4095445495 steps=  582 RMS= 0.92913E-03 Markov E=    -403.5174586     t=    81224.6
Qu      21868 E=     -380.9198478825 steps=  690 RMS= 0.71074E-03 Markov E=    -403.5174586     t=    81227.0
Qu      21869 E=     -404.8874045507 steps=  688 RMS= 0.79826E-03 Markov E=    -403.5174586     t=    81229.3
Qu      21870 E=     -388.7879101337 steps=  552 RMS= 0.83775E-03 Markov E=    -404.8874046     t=    81231.0
Qu      21871 E=     3265.6338840722 steps=  761 RMS= 0.69924E-03 Markov E=    -404.8874046     t=    81233.7
Qu      21872 E=     -404.8477903514 steps=  534 RMS= 0.96575E-03 Markov E=    -404.8874046     t=    81235.3
Qu      21873 E=     -395.7746479459 steps=  733 RMS= 0.99571E-03 Markov E=    -404.8477904     t=    81237.8
WARNING - Quench   21874  did not converge
Qu      21874 E=   974471.2033627565 steps=10000 RMS=  6.4970     Markov E=    -404.8477904     t=    81282.6
Qu      21875 E=     -406.0261934835 steps=  475 RMS= 0.75804E-03 Markov E=    -404.8477904     t=    81284.0
Qu      21876 E=     -402.7730056834 steps=  522 RMS= 0.90037E-03 Markov E=    -406.0261935     t=    81285.6
Qu      21877 E=     -403.9800548036 steps=  686 RMS= 0.70466E-03 Markov E=    -406.0261935     t=    81287.8
Qu      21878 E=     -387.8990842581 steps=  703 RMS= 0.87145E-03 Markov E=    -406.0261935     t=    81290.1
Qu      21879 E=     -404.1966081846 steps=  770 RMS= 0.86076E-03 Markov E=    -406.0261935     t=    81292.8
Qu      21880 E=     -394.2481627867 steps=  603 RMS= 0.73667E-03 Markov E=    -406.0261935     t=    81294.6
Qu      21881 E=     -386.6462192258 steps=  799 RMS= 0.96412E-03 Markov E=    -406.0261935     t=    81297.2
Qu      21882 E=     -396.2945126552 steps=  613 RMS= 0.92742E-03 Markov E=    -406.0261935     t=    81299.2
Qu      21883 E=     -387.8100535287 steps= 1042 RMS= 0.89660E-03 Markov E=    -406.0261935     t=    81303.1
Qu      21884 E=     -386.9928015072 steps=  726 RMS= 0.84141E-03 Markov E=    -406.0261935     t=    81305.4
Qu      21885 E=     -402.7175519662 steps=  583 RMS= 0.99026E-03 Markov E=    -406.0261935     t=    81307.2
Qu      21886 E=     -402.0865007797 steps=  638 RMS= 0.94440E-03 Markov E=    -406.0261935     t=    81309.3
Qu      21887 E=     -375.4438215006 steps=  542 RMS= 0.92523E-03 Markov E=    -406.0261935     t=    81311.0
Qu      21888 E=     -403.5979520903 steps=  885 RMS= 0.68584E-03 Markov E=    -406.0261935     t=    81314.1
Qu      21889 E=     -401.9886650147 steps=  419 RMS= 0.93563E-03 Markov E=    -406.0261935     t=    81315.2
Qu      21890 E=     -398.6543049031 steps=  638 RMS= 0.95774E-03 Markov E=    -406.0261935     t=    81317.2
Qu      21891 E=     -406.0262085244 steps=  608 RMS= 0.99324E-03 Markov E=    -406.0261935     t=    81319.2
Qu      21892 E=     -388.4446652991 steps=  661 RMS= 0.92502E-03 Markov E=    -406.0262085     t=    81321.4
Qu      21893 E=     -402.9940955384 steps=  751 RMS= 0.93537E-03 Markov E=    -406.0262085     t=    81323.8
Qu      21894 E=     -406.0262155115 steps=  643 RMS= 0.71057E-03 Markov E=    -406.0262085     t=    81326.0
Qu      21895 E=     -406.0262062496 steps=  448 RMS= 0.71567E-03 Markov E=    -406.0262155     t=    81327.2
Qu      21896 E=     -386.4542544605 steps=  811 RMS= 0.94771E-03 Markov E=    -406.0262062     t=    81330.1
Qu      21897 E=     -404.2709071968 steps=  608 RMS= 0.95139E-03 Markov E=    -406.0262062     t=    81332.1
Qu      21898 E=     -406.0262115895 steps=  547 RMS= 0.79689E-03 Markov E=    -406.0262062     t=    81333.8
Qu      21899 E=     -406.0261839455 steps=  447 RMS= 0.96868E-03 Markov E=    -406.0262116     t=    81335.0
Qu      21900 E=     -405.2449918443 steps=  959 RMS= 0.90801E-03 Markov E=    -406.0261839     t=    81338.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      21901 E=     -403.8878094666 steps=  534 RMS= 0.94586E-03 Markov E=    -405.2449918     t=    81340.1
Qu      21902 E=     -402.4363415919 steps=  576 RMS= 0.81610E-03 Markov E=    -403.8878095     t=    81341.9
Qu      21903 E=     -402.4363136301 steps=  603 RMS= 0.94055E-03 Markov E=    -402.4363416     t=    81343.8
Qu      21904 E=     -384.1228971375 steps=  809 RMS= 0.71465E-03 Markov E=    -402.4363136     t=    81346.7
Qu      21905 E=     -402.4361886786 steps=  333 RMS= 0.90862E-03 Markov E=    -402.4363136     t=    81347.5
Qu      21906 E=     -402.7839885543 steps=  659 RMS= 0.89089E-03 Markov E=    -402.4361887     t=    81349.7
Qu      21907 E=     -395.7615566496 steps=  794 RMS= 0.84790E-03 Markov E=    -402.7839886     t=    81352.4
Qu      21908 E=     -398.3928475213 steps=  469 RMS= 0.77218E-03 Markov E=    -402.7839886     t=    81353.7
Qu      21909 E=     -402.7840391081 steps=  837 RMS= 0.49524E-03 Markov E=    -402.7839886     t=    81356.7
Qu      21910 E=     -396.4127594755 steps=  792 RMS= 0.81129E-03 Markov E=    -402.7840391     t=    81359.4
Qu      21911 E=     -401.0379537463 steps=  765 RMS= 0.78914E-03 Markov E=    -402.7840391     t=    81362.0
Qu      21912 E=     -402.7839153744 steps=  739 RMS= 0.83579E-03 Markov E=    -402.7840391     t=    81364.5
Qu      21913 E=     -394.2665350399 steps=  856 RMS= 0.82007E-03 Markov E=    -402.7839154     t=    81367.4
Qu      21914 E=     -402.7090156823 steps=  652 RMS= 0.75500E-03 Markov E=    -402.7839154     t=    81369.6
Qu      21915 E=     -399.4945646866 steps=  700 RMS= 0.93031E-03 Markov E=    -402.7090157     t=    81371.9
Qu      21916 E=     -400.2392057358 steps=  805 RMS= 0.93451E-03 Markov E=    -402.7090157     t=    81374.7
Qu      21917 E=     -399.9841504579 steps=  726 RMS= 0.90501E-03 Markov E=    -402.7090157     t=    81377.1
Qu      21918 E=   149271.9150838350 steps= 4695 RMS= 0.77442E-03 Markov E=    -402.7090157     t=    81397.4
Qu      21919 E=     -394.1450779929 steps=  724 RMS= 0.95303E-03 Markov E=    -402.7090157     t=    81399.9
Qu      21920 E=     -402.7978243267 steps=  979 RMS= 0.47163E-03 Markov E=    -402.7090157     t=    81403.3
Qu      21921 E=     -402.3184378887 steps=  569 RMS= 0.94630E-03 Markov E=    -402.7978243     t=    81405.0
Qu      21922 E=     -393.1848688489 steps=  669 RMS= 0.99133E-03 Markov E=    -402.3184379     t=    81407.2
Qu      21923 E=     -386.9412639377 steps=  970 RMS= 0.85632E-03 Markov E=    -402.3184379     t=    81410.6
Qu      21924 E=     -399.5425562082 steps=  741 RMS= 0.84790E-03 Markov E=    -402.3184379     t=    81413.1
Qu      21925 E=     -395.1158347443 steps=  803 RMS= 0.96283E-03 Markov E=    -402.3184379     t=    81415.8
Qu      21926 E=     -402.7865161459 steps=  805 RMS= 0.71673E-03 Markov E=    -402.3184379     t=    81418.6
Qu      21927 E=     -402.7089257479 steps=  731 RMS= 0.93100E-03 Markov E=    -402.7865161     t=    81421.0
Qu      21928 E=     -402.7089518509 steps=  742 RMS= 0.95292E-03 Markov E=    -402.7089257     t=    81423.5
Qu      21929 E=     -403.7063907184 steps=  888 RMS= 0.90966E-03 Markov E=    -402.7089519     t=    81426.6
WARNING - Quench   21930  did not converge
Qu      21930 E=  1009148.6321593880 steps=10000 RMS=  1.7176     Markov E=    -403.7063907     t=    81470.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21931  did not converge
Qu      21931 E=   403138.5055222361 steps= 9407 RMS= 0.35294E-02 Markov E=    -403.7063907     t=    81512.8
Qu      21932 E=     -394.0452118178 steps=  615 RMS= 0.92927E-03 Markov E=    -403.7063907     t=    81514.7
Qu      21933 E=     3306.4996080237 steps=  771 RMS= 0.74433E-03 Markov E=    -403.7063907     t=    81517.4
Qu      21934 E=     -403.7183389729 steps=  751 RMS= 0.96112E-03 Markov E=    -403.7063907     t=    81519.9
Qu      21935 E=     -384.0906765805 steps=  834 RMS= 0.98025E-03 Markov E=    -403.7183390     t=    81522.8
Qu      21936 E=     -390.5543931451 steps=  685 RMS= 0.99341E-03 Markov E=    -403.7183390     t=    81525.2
Qu      21937 E=     -402.5165317931 steps=  393 RMS= 0.67693E-03 Markov E=    -403.7183390     t=    81526.2
Qu      21938 E=     -397.8181524850 steps=  701 RMS= 0.72591E-03 Markov E=    -403.7183390     t=    81528.5
Qu      21939 E=     -404.0183506954 steps=  513 RMS= 0.88289E-03 Markov E=    -403.7183390     t=    81530.0
Qu      21940 E=     -389.3216393201 steps=  907 RMS= 0.94774E-03 Markov E=    -404.0183507     t=    81533.1
Qu      21941 E=     -393.2953811741 steps=  689 RMS= 0.92351E-03 Markov E=    -404.0183507     t=    81535.4
Qu      21942 E=     -392.6700769567 steps=  919 RMS= 0.76497E-03 Markov E=    -404.0183507     t=    81538.7
Qu      21943 E=     -395.2590045447 steps= 1030 RMS= 0.69553E-03 Markov E=    -404.0183507     t=    81542.4
Qu      21944 E=     -401.5343345579 steps=  635 RMS= 0.78602E-03 Markov E=    -404.0183507     t=    81544.4
Qu      21945 E=     -393.7096635233 steps=  757 RMS= 0.74520E-03 Markov E=    -404.0183507     t=    81547.0
Qu      21946 E=     -401.3368783828 steps=  760 RMS= 0.77570E-03 Markov E=    -404.0183507     t=    81549.5
Qu      21947 E=     -393.4747954472 steps=  994 RMS= 0.59192E-03 Markov E=    -404.0183507     t=    81553.2
Qu      21948 E=     -393.1073227064 steps=  640 RMS= 0.94384E-03 Markov E=    -404.0183507     t=    81555.3
Qu      21949 E=     -395.2600358021 steps=  891 RMS= 0.90951E-03 Markov E=    -404.0183507     t=    81558.3
Qu      21950 E=     -396.6845956899 steps=  830 RMS= 0.99512E-03 Markov E=    -404.0183507     t=    81561.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      21951 E=     -401.0212132139 steps=  812 RMS= 0.86957E-03 Markov E=    -404.0183507     t=    81563.9
Qu      21952 E=     -391.3559693137 steps=  814 RMS= 0.97460E-03 Markov E=    -404.0183507     t=    81566.4
Qu      21953 E=     -404.0184225969 steps=  746 RMS= 0.92471E-03 Markov E=    -404.0183507     t=    81568.9
Qu      21954 E=     -402.7490786360 steps=  830 RMS= 0.91895E-03 Markov E=    -404.0184226     t=    81571.7
Qu      21955 E=     -381.6386687930 steps=  766 RMS= 0.94472E-03 Markov E=    -404.0184226     t=    81574.2
Qu      21956 E=     -403.9499243276 steps=  655 RMS= 0.98019E-03 Markov E=    -404.0184226     t=    81576.2
Qu      21957 E=     -391.3104413968 steps=  579 RMS= 0.75222E-03 Markov E=    -403.9499243     t=    81578.1
Qu      21958 E=     -393.8705129787 steps=  631 RMS= 0.95203E-03 Markov E=    -403.9499243     t=    81580.0
Qu      21959 E=     -393.3116867317 steps=  455 RMS= 0.80311E-03 Markov E=    -403.9499243     t=    81581.3
Qu      21960 E=     -387.8530737971 steps=  830 RMS= 0.78789E-03 Markov E=    -403.9499243     t=    81584.2
Qu      21961 E=     -393.2860539516 steps=  493 RMS= 0.97401E-03 Markov E=    -403.9499243     t=    81585.6
Qu      21962 E=     -395.2669346222 steps=  496 RMS= 0.83433E-03 Markov E=    -403.9499243     t=    81587.0
Qu      21963 E=     -396.5839333714 steps=  517 RMS= 0.86324E-03 Markov E=    -403.9499243     t=    81588.6
Qu      21964 E=     -391.1220004929 steps=  853 RMS= 0.89068E-03 Markov E=    -403.9499243     t=    81591.6
Qu      21965 E=     -404.0183283772 steps=  609 RMS= 0.87571E-03 Markov E=    -403.9499243     t=    81593.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   21966  did not converge
Qu      21966 E=     -395.4477611664 steps=  996 RMS= 0.12349E+16 Markov E=    -404.0183284     t=    81597.1
Qu      21967 E=     -399.3327549717 steps=  518 RMS= 0.97513E-03 Markov E=    -404.0183284     t=    81598.6
Qu      21968 E=     -403.5309815269 steps=  424 RMS= 0.91250E-03 Markov E=    -404.0183284     t=    81599.8
WARNING - Quench   21969  did not converge
Qu      21969 E=  1010669.3312484020 steps=10000 RMS= 0.64901     Markov E=    -403.5309815     t=    81643.3
Qu      21970 E=     -393.3131837545 steps=  664 RMS= 0.79380E-03 Markov E=    -403.5309815     t=    81645.5
Qu      21971 E=     -381.0986264673 steps=  616 RMS= 0.96648E-03 Markov E=    -403.5309815     t=    81647.4
Qu      21972 E=     -403.5309928513 steps=  494 RMS= 0.98765E-03 Markov E=    -403.5309815     t=    81648.8
Qu      21973 E=   148354.2498740324 steps= 4782 RMS= 0.75777E-03 Markov E=    -403.5309929     t=    81669.1
Qu      21974 E=     -386.2420324542 steps=  801 RMS= 0.86534E-03 Markov E=    -403.5309929     t=    81671.9
Qu      21975 E=     -393.5087071604 steps=  855 RMS= 0.93559E-03 Markov E=    -403.5309929     t=    81674.7
Qu      21976 E=     -397.8039074926 steps=  973 RMS= 0.74043E-03 Markov E=    -403.5309929     t=    81678.1
Qu      21977 E=     -394.8265269523 steps=  922 RMS= 0.91223E-03 Markov E=    -403.5309929     t=    81681.3
Qu      21978 E=     -400.9453274041 steps=  898 RMS= 0.81940E-03 Markov E=    -403.5309929     t=    81684.4
WARNING - Quench   21979  did not converge
Qu      21979 E=   402247.6805429379 steps=10000 RMS=  2.0076     Markov E=    -403.5309929     t=    81727.7
Qu      21980 E=     -394.0557511075 steps=  874 RMS= 0.94093E-03 Markov E=    -403.5309929     t=    81730.7
Qu      21981 E=     -396.5717221093 steps=  916 RMS= 0.85821E-03 Markov E=    -403.5309929     t=    81733.9
Qu      21982 E=     -389.2239891629 steps=  729 RMS= 0.98417E-03 Markov E=    -403.5309929     t=    81736.3
Qu      21983 E=     -393.3059081670 steps=  541 RMS= 0.97372E-03 Markov E=    -403.5309929     t=    81737.9
Qu      21984 E=     -398.1820309975 steps=  466 RMS= 0.96612E-03 Markov E=    -403.5309929     t=    81739.3
Qu      21985 E=     -395.8727958909 steps=  612 RMS= 0.92202E-03 Markov E=    -403.5309929     t=    81741.2
Qu      21986 E=     -399.1990115403 steps=  829 RMS= 0.89858E-03 Markov E=    -403.5309929     t=    81744.1
Qu      21987 E=     -397.9054366447 steps=  580 RMS= 0.85720E-03 Markov E=    -403.5309929     t=    81745.9
Qu      21988 E=     -388.5097517988 steps=  605 RMS= 0.89850E-03 Markov E=    -403.5309929     t=    81747.8
Qu      21989 E=     -396.7419787419 steps=  826 RMS= 0.78340E-03 Markov E=    -403.5309929     t=    81750.6
Qu      21990 E=     -400.9139061542 steps=  567 RMS= 0.93399E-03 Markov E=    -403.5309929     t=    81752.3
WARNING - Quench   21991  did not converge
Qu      21991 E=   969651.1024107102 steps=10000 RMS=  14.815     Markov E=    -403.5309929     t=    81795.0
Qu      21992 E=     -392.0141258621 steps=  679 RMS= 0.86506E-03 Markov E=    -403.5309929     t=    81797.1
Qu      21993 E=     -394.8265572803 steps= 1068 RMS= 0.90008E-03 Markov E=    -403.5309929     t=    81800.9
Qu      21994 E=     -392.1232196703 steps=  778 RMS= 0.75386E-03 Markov E=    -403.5309929     t=    81803.6
Qu      21995 E=     -398.4734014188 steps=  518 RMS= 0.91830E-03 Markov E=    -403.5309929     t=    81805.1
Qu      21996 E=     -394.2943533196 steps=  657 RMS= 0.98843E-03 Markov E=    -403.5309929     t=    81807.2
Qu      21997 E=     -389.4476614527 steps=  829 RMS= 0.91554E-03 Markov E=    -403.5309929     t=    81810.1
Qu      21998 E=     -400.9497470104 steps=  625 RMS= 0.74253E-03 Markov E=    -403.5309929     t=    81812.1
WARNING - Quench   21999  did not converge
Qu      21999 E=  3953059.9356095550 steps=10000 RMS=  6.5546     Markov E=    -403.5309929     t=    81857.0
Qu      22000 E=     -397.6602864767 steps=  432 RMS= 0.85083E-03 Markov E=    -403.5309929     t=    81858.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22001  did not converge
Qu      22001 E=     -398.5588566605 steps=  991 RMS= 0.16306     Markov E=    -403.5309929     t=    81861.9
Qu      22002 E=     -403.5310121529 steps=  882 RMS= 0.81810E-03 Markov E=    -403.5309929     t=    81865.0
Qu      22003 E=     -395.6826007459 steps= 1026 RMS= 0.94827E-03 Markov E=    -403.5310122     t=    81868.7
Qu      22004 E=     -403.5309875999 steps=  346 RMS= 0.84594E-03 Markov E=    -403.5310122     t=    81869.6
Qu      22005 E=     -389.2365353739 steps=  819 RMS= 0.90744E-03 Markov E=    -403.5309876     t=    81872.3
Qu      22006 E=     -402.0738307273 steps=  601 RMS= 0.78551E-03 Markov E=    -403.5309876     t=    81874.2
Qu      22007 E=     -390.4011125225 steps=  719 RMS= 0.90413E-03 Markov E=    -403.5309876     t=    81876.5
Qu      22008 E=     -399.0029685697 steps=  765 RMS= 0.96882E-03 Markov E=    -403.5309876     t=    81879.1
Qu      22009 E=     -394.6770055173 steps=  719 RMS= 0.99137E-03 Markov E=    -399.0029686     t=    81881.5
Qu      22010 E=     -391.2490708397 steps=  566 RMS= 0.81100E-03 Markov E=    -399.0029686     t=    81883.2
Qu      22011 E=     -390.7116371906 steps=  970 RMS= 0.79746E-03 Markov E=    -399.0029686     t=    81886.6
Qu      22012 E=     -400.3635268427 steps=  738 RMS= 0.88721E-03 Markov E=    -399.0029686     t=    81889.0
Qu      22013 E=     -385.7214409818 steps= 1106 RMS= 0.68238E-03 Markov E=    -400.3635268     t=    81892.8
Qu      22014 E=     -402.3361743297 steps=  799 RMS= 0.58173E-03 Markov E=    -400.3635268     t=    81895.5
Qu      22015 E=     -395.9598224702 steps=  589 RMS= 0.99531E-03 Markov E=    -402.3361743     t=    81897.3
Qu      22016 E=     -393.6415384747 steps=  863 RMS= 0.36146E-03 Markov E=    -402.3361743     t=    81900.3
Qu      22017 E=     -383.3283934010 steps=  704 RMS= 0.64087E-03 Markov E=    -402.3361743     t=    81902.7
Qu      22018 E=     -402.4421627650 steps=  897 RMS= 0.55027E-03 Markov E=    -402.3361743     t=    81905.8
Qu      22019 E=     -393.2851577106 steps= 1336 RMS= 0.79593E-03 Markov E=    -402.4421628     t=    81910.6
Qu      22020 E=     -394.2036588525 steps=  681 RMS= 0.78325E-03 Markov E=    -402.4421628     t=    81912.8
Qu      22021 E=     -400.5868705198 steps= 1420 RMS= 0.95301E-03 Markov E=    -402.4421628     t=    81918.1
Qu      22022 E=     -396.6132025883 steps=  692 RMS= 0.99438E-03 Markov E=    -400.5868705     t=    81920.4
Qu      22023 E=     -400.5868607532 steps=  564 RMS= 0.94058E-03 Markov E=    -400.5868705     t=    81922.2
Qu      22024 E=     -384.1876195604 steps=  761 RMS= 0.95999E-03 Markov E=    -400.5868608     t=    81924.7
Qu      22025 E=     -388.5619880912 steps=  815 RMS= 0.97739E-03 Markov E=    -400.5868608     t=    81927.5
Qu      22026 E=     -388.2683083003 steps=  649 RMS= 0.80035E-03 Markov E=    -400.5868608     t=    81929.5
Qu      22027 E=     -397.1319089769 steps=  657 RMS= 0.70822E-03 Markov E=    -400.5868608     t=    81931.7
Qu      22028 E=     -400.5868704264 steps=  527 RMS= 0.73567E-03 Markov E=    -400.5868608     t=    81933.2
Qu      22029 E=     -388.2577059279 steps=  771 RMS= 0.90493E-03 Markov E=    -400.5868704     t=    81935.7
Qu      22030 E=     -389.1257180949 steps= 1054 RMS= 0.91073E-03 Markov E=    -400.5868704     t=    81939.5
Qu      22031 E=     -369.9558770346 steps=  861 RMS= 0.84598E-03 Markov E=    -400.5868704     t=    81942.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22032  did not converge
Qu      22032 E=     -388.2740409318 steps=  992 RMS= 0.52400E-02 Markov E=    -400.5868704     t=    81946.1
Qu      22033 E=     -400.5868647289 steps=  563 RMS= 0.88471E-03 Markov E=    -400.5868704     t=    81947.8
Qu      22034 E=     -376.0726686305 steps= 1106 RMS= 0.96063E-03 Markov E=    -400.5868647     t=    81951.6
Qu      22035 E=     -402.0191591904 steps=  817 RMS= 0.75073E-03 Markov E=    -400.5868647     t=    81954.4
Qu      22036 E=     -384.2437135501 steps= 1311 RMS= 0.69717E-03 Markov E=    -402.0191592     t=    81959.3
Qu      22037 E=     -395.2765130668 steps=  650 RMS= 0.86710E-03 Markov E=    -402.0191592     t=    81961.5
Qu      22038 E=     -390.2478074764 steps=  810 RMS= 0.65541E-03 Markov E=    -402.0191592     t=    81964.4
WARNING - Quench   22039  did not converge
Qu      22039 E=   415946.6373478940 steps=10000 RMS= 0.44497E-01 Markov E=    -402.0191592     t=    82008.4
Qu      22040 E=     -399.1882120694 steps=  621 RMS= 0.87162E-03 Markov E=    -402.0191592     t=    82010.4
Qu      22041 E=     -381.5599043339 steps=  846 RMS= 0.72492E-03 Markov E=    -402.0191592     t=    82013.2
Qu      22042 E=     -396.9101895289 steps=  891 RMS= 0.70329E-03 Markov E=    -402.0191592     t=    82016.4
Qu      22043 E=     -388.4657378779 steps=  913 RMS= 0.98281E-03 Markov E=    -402.0191592     t=    82019.7
Qu      22044 E=     -402.0191278395 steps=  479 RMS= 0.86130E-03 Markov E=    -402.0191592     t=    82021.0
Qu      22045 E=     -402.0189778738 steps=  445 RMS= 0.88908E-03 Markov E=    -402.0191278     t=    82022.3
Qu      22046 E=     -402.0191230084 steps=  455 RMS= 0.91763E-03 Markov E=    -402.0189779     t=    82023.5
Qu      22047 E=     -402.0191387768 steps=  749 RMS= 0.96156E-03 Markov E=    -402.0191230     t=    82026.1
Qu      22048 E=     -402.0191517432 steps=  498 RMS= 0.91838E-03 Markov E=    -402.0191388     t=    82027.6
Qu      22049 E=     -392.3465735905 steps=  695 RMS= 0.93415E-03 Markov E=    -402.0191517     t=    82029.8
Qu      22050 E=     -393.7700018157 steps=  642 RMS= 0.78504E-03 Markov E=    -402.0191517     t=    82031.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      22051 E=     -402.0191718270 steps=  580 RMS= 0.99389E-03 Markov E=    -402.0191517     t=    82033.7
Qu      22052 E=     -385.9443170639 steps=  670 RMS= 0.95459E-03 Markov E=    -402.0191718     t=    82035.9
Qu      22053 E=     -402.0191471760 steps=  455 RMS= 0.86287E-03 Markov E=    -402.0191718     t=    82037.1
Qu      22054 E=     -382.7930594937 steps=  697 RMS= 0.69965E-03 Markov E=    -402.0191472     t=    82039.4
Qu      22055 E=     -384.9520297508 steps=  849 RMS= 0.96806E-03 Markov E=    -402.0191472     t=    82042.4
Qu      22056 E=     -402.0191662882 steps=  694 RMS= 0.77954E-03 Markov E=    -402.0191472     t=    82044.6
Qu      22057 E=     -391.0074843499 steps=  493 RMS= 0.74751E-03 Markov E=    -402.0191663     t=    82046.0
Qu      22058 E=     -402.0191310118 steps=  510 RMS= 0.94418E-03 Markov E=    -402.0191663     t=    82047.5
Qu      22059 E=     -394.7289185162 steps=  801 RMS= 0.95509E-03 Markov E=    -402.0191310     t=    82050.3
Qu      22060 E=     -393.9872813344 steps=  873 RMS= 0.70621E-03 Markov E=    -402.0191310     t=    82053.3
Qu      22061 E=     -400.0940224451 steps=  774 RMS= 0.67469E-03 Markov E=    -402.0191310     t=    82056.0
WARNING - Quench   22062  did not converge
Qu      22062 E=   969670.3509217679 steps=10000 RMS=  1.1184     Markov E=    -402.0191310     t=    82099.9
Qu      22063 E=     -387.1642283215 steps= 1303 RMS= 0.86408E-03 Markov E=    -402.0191310     t=    82104.7
Qu      22064 E=     -400.4044667161 steps=  772 RMS= 0.99296E-03 Markov E=    -402.0191310     t=    82107.3
Qu      22065 E=     -396.0574083704 steps=  828 RMS= 0.90850E-03 Markov E=    -402.0191310     t=    82110.2
Qu      22066 E=     -402.0190901759 steps=  603 RMS= 0.98343E-03 Markov E=    -402.0191310     t=    82112.1
Qu      22067 E=     -385.8873337784 steps=  940 RMS= 0.98232E-03 Markov E=    -402.0190902     t=    82115.4
Qu      22068 E=     -380.4261448283 steps=  898 RMS= 0.94907E-03 Markov E=    -402.0190902     t=    82118.5
Qu      22069 E=     -393.5257151268 steps=  834 RMS= 0.88829E-03 Markov E=    -402.0190902     t=    82121.4
Qu      22070 E=     -371.6487155868 steps=  881 RMS= 0.97813E-03 Markov E=    -402.0190902     t=    82124.5
Qu      22071 E=     -392.4079043533 steps=  639 RMS= 0.98716E-03 Markov E=    -402.0190902     t=    82126.6
WARNING - Quench   22072  did not converge
Qu      22072 E=   388833.3718681649 steps=10000 RMS= 0.32639E-01 Markov E=    -402.0190902     t=    82171.3
WARNING - Quench   22073  did not converge
Qu      22073 E=  1071494.5070081640 steps=10000 RMS= 0.10421     Markov E=    -402.0190902     t=    82214.5
Qu      22074 E=     -393.7904917651 steps=  553 RMS= 0.90871E-03 Markov E=    -402.0190902     t=    82216.2
Qu      22075 E=     -402.0191640295 steps=  515 RMS= 0.98185E-03 Markov E=    -402.0190902     t=    82217.7
Qu      22076 E=     -396.0833654428 steps=  914 RMS= 0.57974E-03 Markov E=    -402.0191640     t=    82220.9
WARNING - Quench   22077  did not converge
Qu      22077 E=   416287.1132684171 steps=10000 RMS= 0.46257     Markov E=    -402.0191640     t=    82264.1
Qu      22078 E=     -384.2182563988 steps=  879 RMS= 0.71041E-03 Markov E=    -402.0191640     t=    82267.2
Qu      22079 E=     -384.7702929703 steps=  883 RMS= 0.89768E-03 Markov E=    -402.0191640     t=    82270.3
Qu      22080 E=     -383.4384927740 steps=  491 RMS= 0.93136E-03 Markov E=    -402.0191640     t=    82271.7
Qu      22081 E=     -389.4774641708 steps=  697 RMS= 0.99243E-03 Markov E=    -402.0191640     t=    82274.0
Qu      22082 E=     -402.0191620381 steps=  695 RMS= 0.65699E-03 Markov E=    -402.0191640     t=    82276.3
Qu      22083 E=     -388.7767003412 steps=  647 RMS= 0.97049E-03 Markov E=    -402.0191620     t=    82278.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22084  did not converge
Qu      22084 E=     -397.0108478418 steps=  993 RMS= 0.14965     Markov E=    -402.0191620     t=    82282.1
Qu      22085 E=     -386.8316600235 steps=  750 RMS= 0.94592E-03 Markov E=    -402.0191620     t=    82284.6
WARNING - Quench   22086  did not converge
Qu      22086 E=  1071497.2549221000 steps=10000 RMS= 0.78217     Markov E=    -402.0191620     t=    82328.3
Qu      22087 E=     -387.3212790052 steps=  616 RMS= 0.97961E-03 Markov E=    -402.0191620     t=    82330.2
Qu      22088 E=     -389.9946088454 steps=  680 RMS= 0.97973E-03 Markov E=    -402.0191620     t=    82332.4
Qu      22089 E=     -402.0191651233 steps=  779 RMS= 0.86591E-03 Markov E=    -402.0191620     t=    82335.1
Qu      22090 E=     -385.6746129943 steps=  648 RMS= 0.99671E-03 Markov E=    -402.0191651     t=    82337.2
Qu      22091 E=     -396.0444223637 steps=  902 RMS= 0.89647E-03 Markov E=    -402.0191651     t=    82340.4
Qu      22092 E=     -388.5263956852 steps=  571 RMS= 0.74906E-03 Markov E=    -396.0444224     t=    82342.2
WARNING - Quench   22093  did not converge
Qu      22093 E=   577342.9729900819 steps=10000 RMS= 0.49297     Markov E=    -396.0444224     t=    82386.5
Qu      22094 E=     -387.1745097652 steps=  894 RMS= 0.78470E-03 Markov E=    -396.0444224     t=    82389.7
Qu      22095 E=     -384.8414955121 steps=  484 RMS= 0.92443E-03 Markov E=    -396.0444224     t=    82391.0
Qu      22096 E=     -392.2790273458 steps=  801 RMS= 0.98352E-03 Markov E=    -396.0444224     t=    82393.7
Qu      22097 E=     -380.3939861766 steps=  669 RMS= 0.77840E-03 Markov E=    -396.0444224     t=    82395.9
Qu      22098 E=     -387.4187335032 steps=  497 RMS= 0.99737E-03 Markov E=    -396.0444224     t=    82397.3
Qu      22099 E=     -385.5039436983 steps=  702 RMS= 0.98754E-03 Markov E=    -396.0444224     t=    82399.6
Qu      22100 E=     -394.6415130132 steps=  889 RMS= 0.85385E-03 Markov E=    -396.0444224     t=    82402.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      22101 E=     -386.0102714381 steps=  629 RMS= 0.93644E-03 Markov E=    -396.0444224     t=    82404.7
Qu      22102 E=     -391.5902059741 steps=  440 RMS= 0.99468E-03 Markov E=    -396.0444224     t=    82405.9
Qu      22103 E=     -394.3357014717 steps=  624 RMS= 0.90902E-03 Markov E=    -396.0444224     t=    82407.9
Qu      22104 E=     -396.4909755934 steps=  762 RMS= 0.86272E-03 Markov E=    -396.0444224     t=    82410.4
Qu      22105 E=     -396.4821133574 steps=  511 RMS= 0.66925E-03 Markov E=    -396.4909756     t=    82411.9
Qu      22106 E=     -390.5486603190 steps=  598 RMS= 0.98619E-03 Markov E=    -396.4821134     t=    82413.8
Qu      22107 E=     -397.8224193636 steps=  867 RMS= 0.83032E-03 Markov E=    -396.4821134     t=    82416.8
Qu      22108 E=     -391.3232464198 steps= 1070 RMS= 0.81504E-03 Markov E=    -397.8224194     t=    82420.6
Qu      22109 E=     -394.5352477355 steps=  718 RMS= 0.64417E-03 Markov E=    -397.8224194     t=    82422.9
Qu      22110 E=     -396.8272823670 steps=  514 RMS= 0.83914E-03 Markov E=    -397.8224194     t=    82424.5
Qu      22111 E=     -384.7471360151 steps=  868 RMS= 0.74707E-03 Markov E=    -396.8272824     t=    82427.4
Qu      22112 E=     -394.4832782631 steps=  711 RMS= 0.72882E-03 Markov E=    -396.8272824     t=    82429.7
Qu      22113 E=     -387.4453558041 steps=  856 RMS= 0.87766E-03 Markov E=    -396.8272824     t=    82432.6
Qu      22114 E=     -394.4835474842 steps=  757 RMS= 0.72493E-03 Markov E=    -396.8272824     t=    82435.2
Qu      22115 E=     -394.4835392752 steps=  489 RMS= 0.72380E-03 Markov E=    -394.4835475     t=    82436.6
Qu      22116 E=     -394.4835251990 steps=  462 RMS= 0.99773E-03 Markov E=    -394.4835393     t=    82437.8
Qu      22117 E=     -394.4835286547 steps=  534 RMS= 0.75664E-03 Markov E=    -394.4835252     t=    82439.4
Qu      22118 E=     -394.5177242723 steps=  620 RMS= 0.89056E-03 Markov E=    -394.4835287     t=    82441.4
Qu      22119 E=     -394.0966071139 steps=  785 RMS= 0.83766E-03 Markov E=    -394.5177243     t=    82444.0
Qu      22120 E=     -386.8283068027 steps=  855 RMS= 0.62416E-03 Markov E=    -394.0966071     t=    82447.0
Qu      22121 E=     -394.2545556820 steps=  632 RMS= 0.95173E-03 Markov E=    -394.0966071     t=    82449.0
Qu      22122 E=     -394.6100985233 steps=  821 RMS= 0.95032E-03 Markov E=    -394.2545557     t=    82451.8
Qu      22123 E=     -394.6100455679 steps=  836 RMS= 0.89701E-03 Markov E=    -394.6100985     t=    82454.7
Qu      22124 E=     -389.1314936769 steps=  526 RMS= 0.95148E-03 Markov E=    -394.6100456     t=    82456.3
Qu      22125 E=     -383.0139162146 steps=  906 RMS= 0.63699E-03 Markov E=    -394.6100456     t=    82459.3
Qu      22126 E=     -393.2120049891 steps=  695 RMS= 0.96510E-03 Markov E=    -394.6100456     t=    82461.6
Qu      22127 E=     -392.2430400559 steps=  725 RMS= 0.88290E-03 Markov E=    -394.6100456     t=    82463.9
Qu      22128 E=     -394.6101326541 steps=  535 RMS= 0.98664E-03 Markov E=    -394.6100456     t=    82465.5
Qu      22129 E=     -394.6101277902 steps=  860 RMS= 0.86443E-03 Markov E=    -394.6101327     t=    82468.5
Qu      22130 E=     -381.7216838400 steps=  729 RMS= 0.86654E-03 Markov E=    -394.6101278     t=    82471.0
Qu      22131 E=     -391.0923589045 steps=  933 RMS= 0.90502E-03 Markov E=    -394.6101278     t=    82474.3
Qu      22132 E=     -391.1854715509 steps=  665 RMS= 0.97227E-03 Markov E=    -394.6101278     t=    82476.4
Qu      22133 E=     -393.9280223442 steps=  888 RMS= 0.98566E-03 Markov E=    -394.6101278     t=    82479.4
Qu      22134 E=     -394.6101403779 steps=  613 RMS= 0.84916E-03 Markov E=    -393.9280223     t=    82481.4
Qu      22135 E=     -386.1741729395 steps=  741 RMS= 0.94443E-03 Markov E=    -394.6101404     t=    82483.8
Qu      22136 E=     -390.0517508947 steps=  893 RMS= 0.97551E-03 Markov E=    -394.6101404     t=    82487.0
Qu      22137 E=     -394.7048623973 steps=  989 RMS= 0.83764E-03 Markov E=    -394.6101404     t=    82490.3
Qu      22138 E=     -394.6101642679 steps=  406 RMS= 0.93114E-03 Markov E=    -394.7048624     t=    82491.4
Qu      22139 E=     -394.6101752535 steps=  470 RMS= 0.87196E-03 Markov E=    -394.6101643     t=    82492.7
Qu      22140 E=     -394.6101429535 steps=  673 RMS= 0.75672E-03 Markov E=    -394.6101753     t=    82494.9
Qu      22141 E=     -393.5806796512 steps=  884 RMS= 0.62190E-03 Markov E=    -394.6101430     t=    82497.9
Qu      22142 E=     -384.5011275979 steps=  956 RMS= 0.92823E-03 Markov E=    -393.5806797     t=    82501.1
Qu      22143 E=     -394.7570367105 steps=  734 RMS= 0.80649E-03 Markov E=    -393.5806797     t=    82503.6
Qu      22144 E=     -392.5878859761 steps=  729 RMS= 0.99866E-03 Markov E=    -394.7570367     t=    82505.9
Qu      22145 E=     -396.0883951726 steps=  812 RMS= 0.79968E-03 Markov E=    -394.7570367     t=    82508.6
Qu      22146 E=     -396.0889240867 steps=  665 RMS= 0.88491E-03 Markov E=    -396.0883952     t=    82510.7
Qu      22147 E=     -387.5511385251 steps=  513 RMS= 0.94468E-03 Markov E=    -396.0889241     t=    82512.2
Qu      22148 E=     -380.7343214837 steps=  621 RMS= 0.70339E-03 Markov E=    -396.0889241     t=    82514.2
Qu      22149 E=     -396.0889449215 steps=  513 RMS= 0.81776E-03 Markov E=    -396.0889241     t=    82515.7
Qu      22150 E=     -386.7693050971 steps=  799 RMS= 0.91335E-03 Markov E=    -396.0889449     t=    82518.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      22151 E=     -396.3593187447 steps=  960 RMS= 0.85932E-03 Markov E=    -396.0889449     t=    82522.0
Qu      22152 E=     -391.9048402373 steps=  665 RMS= 0.86377E-03 Markov E=    -396.3593187     t=    82524.1
Qu      22153 E=     -386.6045012681 steps=  719 RMS= 0.64224E-03 Markov E=    -396.3593187     t=    82526.5
Qu      22154 E=     -382.4718713004 steps=  783 RMS= 0.94904E-03 Markov E=    -396.3593187     t=    82529.0
Qu      22155 E=     -396.2021984209 steps=  832 RMS= 0.75051E-03 Markov E=    -396.3593187     t=    82531.8
Qu      22156 E=     -377.1523470494 steps=  505 RMS= 0.77272E-03 Markov E=    -396.2021984     t=    82533.4
Qu      22157 E=     -380.0457307681 steps=  538 RMS= 0.86329E-03 Markov E=    -396.2021984     t=    82534.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22158  did not converge
Qu      22158 E=     -396.2067515550 steps=  992 RMS= 0.11535E-01 Markov E=    -396.2021984     t=    82538.6
Qu      22159 E=     -380.0680342952 steps=  732 RMS= 0.82069E-03 Markov E=    -396.2067516     t=    82541.0
Qu      22160 E=     -389.3941226821 steps=  963 RMS= 0.72926E-03 Markov E=    -396.2067516     t=    82544.4
Qu      22161 E=     -390.6082396442 steps=  959 RMS= 0.88253E-03 Markov E=    -396.2067516     t=    82547.8
Qu      22162 E=     -394.1702844285 steps=  815 RMS= 0.96623E-03 Markov E=    -396.2067516     t=    82550.5
Qu      22163 E=     -390.9162094989 steps=  875 RMS= 0.71960E-03 Markov E=    -394.1702844     t=    82553.7
Qu      22164 E=     2101.8631211167 steps=  709 RMS= 0.94000E-03 Markov E=    -390.9162095     t=    82556.0
Qu      22165 E=     -385.0725235932 steps=  710 RMS= 0.93903E-03 Markov E=    -390.9162095     t=    82558.2
Qu      22166 E=     -396.1449804021 steps=  854 RMS= 0.97777E-03 Markov E=    -390.9162095     t=    82561.2
Qu      22167 E=     3269.3163860978 steps=  621 RMS= 0.95592E-03 Markov E=    -396.1449804     t=    82563.3
Qu      22168 E=     -381.5744833179 steps=  752 RMS= 0.86023E-03 Markov E=    -396.1449804     t=    82565.7
Qu      22169 E=     -399.0330912089 steps=  978 RMS= 0.69551E-03 Markov E=    -396.1449804     t=    82569.2
Qu      22170 E=     -397.2147608419 steps= 1298 RMS= 0.85416E-03 Markov E=    -399.0330912     t=    82574.1
Qu      22171 E=     -391.0635897075 steps=  481 RMS= 0.94654E-03 Markov E=    -399.0330912     t=    82575.5
Qu      22172 E=     -390.8573938347 steps=  994 RMS= 0.61503E-03 Markov E=    -399.0330912     t=    82579.2
Qu      22173 E=     -386.4166031751 steps=  872 RMS= 0.74252E-03 Markov E=    -399.0330912     t=    82582.2
Qu      22174 E=     -398.8122444536 steps=  651 RMS= 0.97401E-03 Markov E=    -399.0330912     t=    82584.4
Qu      22175 E=     -378.6653580262 steps=  817 RMS= 0.96603E-03 Markov E=    -398.8122445     t=    82587.2
Qu      22176 E=     3318.9890878418 steps=  972 RMS= 0.90775E-03 Markov E=    -398.8122445     t=    82590.6
Qu      22177 E=     -378.8057118925 steps=  874 RMS= 0.83757E-03 Markov E=    -398.8122445     t=    82593.4
Qu      22178 E=     -397.7301780517 steps=  489 RMS= 0.91809E-03 Markov E=    -398.8122445     t=    82594.8
Qu      22179 E=     -391.3659049412 steps=  693 RMS= 0.94381E-03 Markov E=    -398.8122445     t=    82597.1
Qu      22180 E=     -378.5988754671 steps=  548 RMS= 0.99969E-03 Markov E=    -398.8122445     t=    82598.7
Qu      22181 E=     -390.7427908999 steps=  767 RMS= 0.90714E-03 Markov E=    -398.8122445     t=    82601.3
Qu      22182 E=     -390.1299222426 steps=  719 RMS= 0.98292E-03 Markov E=    -398.8122445     t=    82603.7
Qu      22183 E=     -399.0325149799 steps=  661 RMS= 0.81000E-03 Markov E=    -398.8122445     t=    82605.9
Qu      22184 E=     -386.2502494120 steps= 1115 RMS= 0.87376E-03 Markov E=    -399.0325150     t=    82610.1
Qu      22185 E=     -386.4968620501 steps= 1145 RMS= 0.74670E-03 Markov E=    -399.0325150     t=    82614.2
Qu      22186 E=     -386.7495373169 steps=  797 RMS= 0.89567E-03 Markov E=    -399.0325150     t=    82616.9
Qu      22187 E=     -395.6432138305 steps=  706 RMS= 0.74588E-03 Markov E=    -399.0325150     t=    82619.2
Qu      22188 E=     -390.1329057512 steps=  895 RMS= 0.72180E-03 Markov E=    -399.0325150     t=    82622.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22189  did not converge
Qu      22189 E=     -385.5904004242 steps=  996 RMS=  1.0535     Markov E=    -399.0325150     t=    82625.8
Qu      22190 E=     -377.1488200356 steps=  637 RMS= 0.88479E-03 Markov E=    -399.0325150     t=    82627.9
Qu      22191 E=     -399.0325158570 steps=  458 RMS= 0.84203E-03 Markov E=    -399.0325150     t=    82629.2
Qu      22192 E=     -383.2453157359 steps=  985 RMS= 0.74818E-03 Markov E=    -399.0325159     t=    82632.8
Qu      22193 E=     -396.7247675737 steps=  432 RMS= 0.87826E-03 Markov E=    -399.0325159     t=    82634.0
Qu      22194 E=     -399.5916413352 steps=  564 RMS= 0.95013E-03 Markov E=    -399.0325159     t=    82635.8
Qu      22195 E=     -390.5233273979 steps=  718 RMS= 0.96115E-03 Markov E=    -399.5916413     t=    82638.1
Qu      22196 E=     -385.5099182318 steps=  828 RMS= 0.59767E-03 Markov E=    -399.5916413     t=    82640.8
Qu      22197 E=     -390.6461508657 steps=  972 RMS= 0.92054E-03 Markov E=    -399.5916413     t=    82644.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22198  did not converge
Qu      22198 E=     -384.2661457773 steps=  987 RMS= 0.62143E-01 Markov E=    -399.5916413     t=    82647.7
Qu      22199 E=     -399.5997995735 steps=  748 RMS= 0.99244E-03 Markov E=    -399.5916413     t=    82650.2
Qu      22200 E=     -390.0072273523 steps=  950 RMS= 0.98124E-03 Markov E=    -399.5997996     t=    82653.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      22201 E=     -399.7150260681 steps=  857 RMS= 0.84401E-03 Markov E=    -399.5997996     t=    82656.7
Qu      22202 E=     -385.0915000606 steps=  747 RMS= 0.94430E-03 Markov E=    -399.7150261     t=    82659.3
Qu      22203 E=     -399.7014482063 steps=  725 RMS= 0.47740E-03 Markov E=    -399.7150261     t=    82661.8
Qu      22204 E=     -387.8389357237 steps=  718 RMS= 0.94721E-03 Markov E=    -399.7014482     t=    82664.1
Qu      22205 E=     -398.8486383134 steps=  502 RMS= 0.92806E-03 Markov E=    -399.7014482     t=    82665.6
Qu      22206 E=     -396.7302129345 steps=  731 RMS= 0.91298E-03 Markov E=    -398.8486383     t=    82668.0
WARNING - Quench   22207  did not converge
Qu      22207 E=  1264660.0446582510 steps=10000 RMS=  6.6174     Markov E=    -398.8486383     t=    82712.5
Qu      22208 E=     -390.0090462996 steps=  750 RMS= 0.98513E-03 Markov E=    -398.8486383     t=    82714.9
Qu      22209 E=     -388.4836110805 steps=  451 RMS= 0.93355E-03 Markov E=    -398.8486383     t=    82716.2
Qu      22210 E=     -376.7776684431 steps= 1285 RMS= 0.64937E-03 Markov E=    -398.8486383     t=    82721.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22211  did not converge
Qu      22211 E=   403739.3516853405 steps= 5268 RMS= 0.29659E-02 Markov E=    -398.8486383     t=    82744.1
Qu      22212 E=     -385.6490110483 steps=  957 RMS= 0.88919E-03 Markov E=    -398.8486383     t=    82747.5
Qu      22213 E=     -398.8485852571 steps=  456 RMS= 0.97963E-03 Markov E=    -398.8486383     t=    82748.8
Qu      22214 E=     -387.0767335798 steps=  876 RMS= 0.97053E-03 Markov E=    -398.8485853     t=    82751.8
Qu      22215 E=     -385.6111680344 steps=  906 RMS= 0.88761E-03 Markov E=    -398.8485853     t=    82754.8
Qu      22216 E=     -398.8485967526 steps=  559 RMS= 0.69964E-03 Markov E=    -398.8485853     t=    82756.5
Qu      22217 E=     -398.8486247583 steps=  537 RMS= 0.88835E-03 Markov E=    -398.8485968     t=    82758.2
Qu      22218 E=     -388.2372479789 steps=  798 RMS= 0.68479E-03 Markov E=    -398.8486248     t=    82760.9
Qu      22219 E=     -389.4774223414 steps=  696 RMS= 0.90360E-03 Markov E=    -398.8486248     t=    82763.3
Qu      22220 E=     -377.2087737068 steps=  727 RMS= 0.96794E-03 Markov E=    -398.8486248     t=    82765.6
Qu      22221 E=     -378.2400978138 steps=  487 RMS= 0.99533E-03 Markov E=    -398.8486248     t=    82767.0
Qu      22222 E=     -390.8964714796 steps=  789 RMS= 0.90817E-03 Markov E=    -398.8486248     t=    82769.6
Qu      22223 E=     -392.3600870581 steps=  639 RMS= 0.69457E-03 Markov E=    -398.8486248     t=    82771.7
Qu      22224 E=     -385.9353810664 steps= 1172 RMS= 0.70736E-03 Markov E=    -398.8486248     t=    82775.8
Qu      22225 E=     -382.6423073279 steps=  885 RMS= 0.90001E-03 Markov E=    -398.8486248     t=    82778.7
Qu      22226 E=     -368.4281946709 steps=  689 RMS= 0.79585E-03 Markov E=    -398.8486248     t=    82780.9
Qu      22227 E=     -399.3473563819 steps=  667 RMS= 0.91855E-03 Markov E=    -398.8486248     t=    82783.1
Qu      22228 E=     -384.5287789232 steps= 1166 RMS= 0.77900E-03 Markov E=    -399.3473564     t=    82787.1
Qu      22229 E=     -381.7842284923 steps=  700 RMS= 0.85089E-03 Markov E=    -399.3473564     t=    82789.3
Qu      22230 E=     -387.6628037089 steps=  465 RMS= 0.93121E-03 Markov E=    -399.3473564     t=    82790.7
Qu      22231 E=     -393.1126122684 steps=  407 RMS= 0.64892E-03 Markov E=    -399.3473564     t=    82791.8
Qu      22232 E=     -399.4455675388 steps=  589 RMS= 0.81172E-03 Markov E=    -399.3473564     t=    82793.7
Qu      22233 E=     -383.6513989071 steps=  645 RMS= 0.57095E-03 Markov E=    -399.4455675     t=    82795.7
WARNING - Quench   22234  did not converge
Qu      22234 E=   966649.6045317492 steps=10000 RMS= 0.64205E-01 Markov E=    -399.4455675     t=    82839.7
Qu      22235 E=     -399.3473678620 steps=  481 RMS= 0.87489E-03 Markov E=    -399.4455675     t=    82841.2
Qu      22236 E=     -385.7513086493 steps=  935 RMS= 0.81751E-03 Markov E=    -399.4455675     t=    82844.4
Qu      22237 E=     -383.3248955324 steps=  428 RMS= 0.85226E-03 Markov E=    -399.4455675     t=    82845.6
Qu      22238 E=     -366.3265747719 steps=  626 RMS= 0.89892E-03 Markov E=    -399.4455675     t=    82847.7
Qu      22239 E=     -398.8486338840 steps=  727 RMS= 0.96036E-03 Markov E=    -399.4455675     t=    82850.2
Qu      22240 E=     -398.8486080973 steps=  486 RMS= 0.94764E-03 Markov E=    -398.8486339     t=    82851.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22241  did not converge
Qu      22241 E=   403327.0385035110 steps= 8424 RMS= 0.16611E-02 Markov E=    -398.8486081     t=    82888.4
Qu      22242 E=     -398.8486206244 steps=  390 RMS= 0.96750E-03 Markov E=    -398.8486081     t=    82889.4
Qu      22243 E=     2990.1143861934 steps=  625 RMS= 0.85514E-03 Markov E=    -398.8486206     t=    82891.5
Qu      22244 E=     -358.2486094926 steps= 1014 RMS= 0.94010E-03 Markov E=    -398.8486206     t=    82894.9
Qu      22245 E=     -389.8719754347 steps=  379 RMS= 0.88663E-03 Markov E=    -398.8486206     t=    82895.8
Qu      22246 E=     -379.4057483309 steps=  931 RMS= 0.61907E-03 Markov E=    -398.8486206     t=    82898.8
Qu      22247 E=     -386.1774774704 steps=  468 RMS= 0.94336E-03 Markov E=    -398.8486206     t=    82900.2
Qu      22248 E=     -388.6616492216 steps=  630 RMS= 0.81461E-03 Markov E=    -398.8486206     t=    82902.3
Qu      22249 E=     -378.5167770693 steps=  980 RMS= 0.66035E-03 Markov E=    -398.8486206     t=    82905.7
Qu      22250 E=     -388.6544924752 steps=  779 RMS= 0.73988E-03 Markov E=    -398.8486206     t=    82908.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      22251 E=     -371.3094767035 steps=  856 RMS= 0.86216E-03 Markov E=    -398.8486206     t=    82911.0
Qu      22252 E=     -387.8199837804 steps= 1054 RMS= 0.93166E-03 Markov E=    -398.8486206     t=    82914.9
Qu      22253 E=     -389.1644730939 steps=  779 RMS= 0.53732E-03 Markov E=    -398.8486206     t=    82917.5
Qu      22254 E=     -377.2872871945 steps=  767 RMS= 0.97184E-03 Markov E=    -398.8486206     t=    82920.0
Qu      22255 E=     -398.8498260852 steps=  708 RMS= 0.98438E-03 Markov E=    -398.8486206     t=    82922.3
Qu      22256 E=     -379.4050639325 steps=  753 RMS= 0.94636E-03 Markov E=    -398.8498261     t=    82924.6
Qu      22257 E=     -396.1904985268 steps=  580 RMS= 0.89555E-03 Markov E=    -398.8498261     t=    82926.5
Qu      22258 E=     -398.3018972619 steps=  599 RMS= 0.95829E-03 Markov E=    -396.1904985     t=    82928.5
Qu      22259 E=     -387.1199795403 steps= 1162 RMS= 0.94415E-03 Markov E=    -398.3018973     t=    82932.8
Qu      22260 E=     -382.0063763465 steps=  767 RMS= 0.99764E-03 Markov E=    -398.3018973     t=    82935.5
Qu      22261 E=     -380.6885259050 steps=  622 RMS= 0.86121E-03 Markov E=    -398.3018973     t=    82937.4
Qu      22262 E=     -382.3124833929 steps=  766 RMS= 0.85634E-03 Markov E=    -398.3018973     t=    82940.0
Qu      22263 E=     -388.8086837533 steps=  694 RMS= 0.96408E-03 Markov E=    -398.3018973     t=    82942.2
Qu      22264 E=     -393.3098829581 steps=  611 RMS= 0.98807E-03 Markov E=    -398.3018973     t=    82944.2
Qu      22265 E=     -388.8104866770 steps= 1158 RMS= 0.94164E-03 Markov E=    -398.3018973     t=    82948.2
Qu      22266 E=     -375.7063434757 steps=  959 RMS= 0.83723E-03 Markov E=    -398.3018973     t=    82951.4
Qu      22267 E=     -397.9923062388 steps=  597 RMS= 0.97810E-03 Markov E=    -398.3018973     t=    82953.3
Qu      22268 E=     -388.2472800082 steps=  507 RMS= 0.96037E-03 Markov E=    -397.9923062     t=    82954.8
Qu      22269 E=     -376.7243935674 steps=  918 RMS= 0.78062E-03 Markov E=    -397.9923062     t=    82957.9
Qu      22270 E=     -389.3900797799 steps=  704 RMS= 0.76134E-03 Markov E=    -397.9923062     t=    82960.3
Qu      22271 E=     -398.1880436988 steps=  614 RMS= 0.90531E-03 Markov E=    -397.9923062     t=    82962.2
Qu      22272 E=     -376.8210846960 steps=  479 RMS= 0.95080E-03 Markov E=    -398.1880437     t=    82963.7
Qu      22273 E=     -382.4780426172 steps=  770 RMS= 0.82602E-03 Markov E=    -398.1880437     t=    82966.3
Qu      22274 E=     -397.2681234630 steps=  931 RMS= 0.76834E-03 Markov E=    -398.1880437     t=    82969.5
Qu      22275 E=     -393.6794113079 steps=  516 RMS= 0.86283E-03 Markov E=    -397.2681235     t=    82971.1
Qu      22276 E=     -383.3403335357 steps=  517 RMS= 0.84453E-03 Markov E=    -397.2681235     t=    82972.6
Qu      22277 E=     -386.1684039509 steps=  632 RMS= 0.99413E-03 Markov E=    -397.2681235     t=    82974.7
Qu      22278 E=     -397.9923053649 steps=  448 RMS= 0.94748E-03 Markov E=    -397.2681235     t=    82976.0
WARNING - Quench   22279  did not converge
Qu      22279 E=   552436.0189214596 steps=10000 RMS= 0.38274     Markov E=    -397.9923054     t=    83020.3
Qu      22280 E=     -397.9923132010 steps=  637 RMS= 0.79370E-03 Markov E=    -397.9923054     t=    83022.4
Qu      22281 E=     -397.9922719665 steps=  643 RMS= 0.91926E-03 Markov E=    -397.9923132     t=    83024.4
Qu      22282 E=     -380.0550039334 steps=  506 RMS= 0.97361E-03 Markov E=    -397.9922720     t=    83025.9
Qu      22283 E=     -392.9129885132 steps=  525 RMS= 0.85468E-03 Markov E=    -397.9922720     t=    83027.5
Qu      22284 E=     -377.1764309144 steps=  540 RMS= 0.96719E-03 Markov E=    -397.9922720     t=    83029.2
Qu      22285 E=     -395.5702390979 steps=  370 RMS= 0.93350E-03 Markov E=    -397.9922720     t=    83030.2
Qu      22286 E=     -384.0992909657 steps= 1203 RMS= 0.70542E-03 Markov E=    -397.9922720     t=    83034.4
Qu      22287 E=     -382.5240665164 steps=  861 RMS= 0.68551E-03 Markov E=    -397.9922720     t=    83037.5
Qu      22288 E=     -380.4301360658 steps=  770 RMS= 0.89355E-03 Markov E=    -397.9922720     t=    83040.1
Qu      22289 E=     -395.2895279604 steps=  642 RMS= 0.85789E-03 Markov E=    -397.9922720     t=    83042.2
Qu      22290 E=     -376.5022925613 steps=  801 RMS= 0.87394E-03 Markov E=    -397.9922720     t=    83045.0
Qu      22291 E=     -385.0612690849 steps=  561 RMS= 0.96833E-03 Markov E=    -397.9922720     t=    83046.6
Qu      22292 E=     -385.7280737049 steps=  691 RMS= 0.92130E-03 Markov E=    -397.9922720     t=    83048.9
Qu      22293 E=     -385.8009174609 steps=  727 RMS= 0.99481E-03 Markov E=    -397.9922720     t=    83051.4
Qu      22294 E=     -390.5666782079 steps=  482 RMS= 0.89525E-03 Markov E=    -397.9922720     t=    83052.8
Qu      22295 E=     -386.8986775221 steps=  865 RMS= 0.97267E-03 Markov E=    -397.9922720     t=    83055.8
Qu      22296 E=     -389.9482391121 steps= 1231 RMS= 0.79764E-03 Markov E=    -397.9922720     t=    83060.1
Qu      22297 E=     -397.6121015426 steps=  561 RMS= 0.92003E-03 Markov E=    -397.9922720     t=    83061.8
Qu      22298 E=     -389.3886108527 steps=  811 RMS= 0.98642E-03 Markov E=    -397.6121015     t=    83064.6
Qu      22299 E=     -381.7449756365 steps=  589 RMS= 0.86293E-03 Markov E=    -397.6121015     t=    83066.4
Qu      22300 E=     -381.6293507235 steps=  516 RMS= 0.99254E-03 Markov E=    -397.6121015     t=    83068.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      22301 E=     -376.8469542889 steps=  859 RMS= 0.96086E-03 Markov E=    -397.6121015     t=    83070.8
Qu      22302 E=     -396.3648909674 steps=  928 RMS= 0.88477E-03 Markov E=    -397.6121015     t=    83074.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22303  did not converge
Qu      22303 E=     -383.9446728131 steps=  972 RMS= 0.16949     Markov E=    -397.6121015     t=    83077.6
Qu      22304 E=     -391.8755319996 steps=  806 RMS= 0.93938E-03 Markov E=    -397.6121015     t=    83080.3
Qu      22305 E=     -394.9305612812 steps=  454 RMS= 0.93127E-03 Markov E=    -397.6121015     t=    83081.6
Qu      22306 E=     -394.4263335542 steps=  803 RMS= 0.60417E-03 Markov E=    -394.9305613     t=    83084.8
Qu      22307 E=     -394.1288457347 steps=  863 RMS= 0.80707E-03 Markov E=    -394.4263336     t=    83088.4
Qu      22308 E=     -383.3455064034 steps=  797 RMS= 0.58187E-03 Markov E=    -394.1288457     t=    83091.4
Qu      22309 E=     -391.3364119099 steps=  479 RMS= 0.98358E-03 Markov E=    -394.1288457     t=    83092.9
Qu      22310 E=     -396.0349471342 steps=  731 RMS= 0.74050E-03 Markov E=    -394.1288457     t=    83095.8
Qu      22311 E=     -394.8535408846 steps=  547 RMS= 0.93012E-03 Markov E=    -396.0349471     t=    83097.6
Qu      22312 E=     -382.5620917195 steps=  664 RMS= 0.97244E-03 Markov E=    -394.8535409     t=    83100.0
Qu      22313 E=     -394.8534773044 steps=  462 RMS= 0.88459E-03 Markov E=    -394.8535409     t=    83101.4
Qu      22314 E=     -380.3840294665 steps=  763 RMS= 0.91653E-03 Markov E=    -394.8534773     t=    83104.4
Qu      22315 E=     -389.9170450188 steps=  641 RMS= 0.95567E-03 Markov E=    -394.8534773     t=    83106.7
Qu      22316 E=     -395.8377602842 steps=  525 RMS= 0.96142E-03 Markov E=    -394.8534773     t=    83108.4
Qu      22317 E=     -397.3083157296 steps=  745 RMS= 0.91472E-03 Markov E=    -395.8377603     t=    83111.3
Qu      22318 E=     -391.5632018211 steps=  680 RMS= 0.78180E-03 Markov E=    -397.3083157     t=    83113.9
Qu      22319 E=   405249.4553356753 steps= 7382 RMS= 0.99662E-03 Markov E=    -397.3083157     t=    83153.5
Qu      22320 E=     -393.5437355040 steps=  662 RMS= 0.98912E-03 Markov E=    -397.3083157     t=    83156.1
WARNING - Quench   22321  did not converge
Qu      22321 E=   969596.1013431386 steps=10000 RMS=  7.0257     Markov E=    -397.3083157     t=    83207.8
Qu      22322 E=     -388.9012254605 steps=  496 RMS= 0.97510E-03 Markov E=    -397.3083157     t=    83209.4
Qu      22323 E=     -397.3081158022 steps=  479 RMS= 0.95930E-03 Markov E=    -397.3083157     t=    83211.0
Qu      22324 E=     -395.2346138532 steps=  806 RMS= 0.77783E-03 Markov E=    -397.3081158     t=    83214.1
Qu      22325 E=     -388.2911327218 steps=  615 RMS= 0.98467E-03 Markov E=    -397.3081158     t=    83216.4
Qu      22326 E=     -381.9140372311 steps=  536 RMS= 0.81553E-03 Markov E=    -397.3081158     t=    83218.2
Qu      22327 E=     -387.5227094409 steps=  604 RMS= 0.89610E-03 Markov E=    -397.3081158     t=    83220.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22328  did not converge
Qu      22328 E=     -385.9113098899 steps=  983 RMS=  6.5097     Markov E=    -397.3081158     t=    83224.6
Qu      22329 E=     -381.5059660405 steps=  748 RMS= 0.99631E-03 Markov E=    -397.3081158     t=    83227.5
Qu      22330 E=     -387.4549131345 steps=  834 RMS= 0.89530E-03 Markov E=    -397.3081158     t=    83230.9
Qu      22331 E=     -389.2850757174 steps=  595 RMS= 0.72914E-03 Markov E=    -397.3081158     t=    83233.1
Qu      22332 E=     -383.4565691977 steps=  628 RMS= 0.89110E-03 Markov E=    -397.3081158     t=    83235.4
Qu      22333 E=     -395.8384098554 steps=  931 RMS= 0.91713E-03 Markov E=    -397.3081158     t=    83239.3
Qu      22334 E=     -399.3471015522 steps=  731 RMS= 0.83295E-03 Markov E=    -395.8384099     t=    83242.1
Qu      22335 E=     -387.7548437287 steps=  771 RMS= 0.90151E-03 Markov E=    -399.3471016     t=    83245.2
Qu      22336 E=     -390.2913786753 steps=  462 RMS= 0.77023E-03 Markov E=    -399.3471016     t=    83246.7
Qu      22337 E=     -396.9749598041 steps=  449 RMS= 0.90275E-03 Markov E=    -399.3471016     t=    83248.1
Qu      22338 E=     -393.3899533903 steps=  769 RMS= 0.69573E-03 Markov E=    -399.3471016     t=    83251.1
Qu      22339 E=     -397.1563023101 steps= 1201 RMS= 0.85871E-03 Markov E=    -399.3471016     t=    83256.3
Qu      22340 E=     -391.8270345424 steps=  891 RMS= 0.71645E-03 Markov E=    -399.3471016     t=    83259.9
Qu      22341 E=     -390.0492149426 steps=  605 RMS= 0.91067E-03 Markov E=    -399.3471016     t=    83262.1
Qu      22342 E=     -392.3234055230 steps=  837 RMS= 0.93062E-03 Markov E=    -399.3471016     t=    83265.5
Qu      22343 E=     -390.2913941426 steps=  658 RMS= 0.84919E-03 Markov E=    -399.3471016     t=    83268.0
Qu      22344 E=     -397.3784868425 steps=  862 RMS= 0.86206E-03 Markov E=    -399.3471016     t=    83271.6
Qu      22345 E=     -393.4447317663 steps=  542 RMS= 0.92943E-03 Markov E=    -399.3471016     t=    83273.5
Qu      22346 E=     -390.2914388922 steps=  443 RMS= 0.62287E-03 Markov E=    -399.3471016     t=    83274.9
Qu      22347 E=     -391.4366495454 steps=  714 RMS= 0.73467E-03 Markov E=    -399.3471016     t=    83277.6
Qu      22348 E=     -393.3876890994 steps=  684 RMS= 0.99351E-03 Markov E=    -399.3471016     t=    83280.2
WARNING - Quench   22349  did not converge
Qu      22349 E=  1046290.3672541870 steps=10000 RMS= 0.25476     Markov E=    -399.3471016     t=    83334.3
Qu      22350 E=     -396.9749873552 steps=  434 RMS= 0.75352E-03 Markov E=    -399.3471016     t=    83335.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      22351 E=     -396.4812546506 steps=  478 RMS= 0.95985E-03 Markov E=    -396.9749874     t=    83337.1
Qu      22352 E=     -386.5813332011 steps=  649 RMS= 0.79867E-03 Markov E=    -396.4812547     t=    83339.6
Qu      22353 E=     -378.1886183954 steps= 1122 RMS= 0.78099E-03 Markov E=    -396.4812547     t=    83344.4
Qu      22354 E=     -394.7809272232 steps=  510 RMS= 0.89121E-03 Markov E=    -396.4812547     t=    83346.1
Qu      22355 E=     -394.7808858076 steps=  554 RMS= 0.99598E-03 Markov E=    -394.7809272     t=    83348.1
WARNING - Quench   22356  did not converge
Qu      22356 E=   970047.5201227254 steps=10000 RMS= 0.15050     Markov E=    -394.7808858     t=    83401.3
Qu      22357 E=     -385.7650418079 steps=  465 RMS= 0.80925E-03 Markov E=    -394.7808858     t=    83402.8
Qu      22358 E=     -386.2571754151 steps=  626 RMS= 0.81611E-03 Markov E=    -394.7808858     t=    83405.1
Qu      22359 E=     -383.1159802149 steps=  649 RMS= 0.99331E-03 Markov E=    -394.7808858     t=    83407.6
Qu      22360 E=     -389.0592683290 steps=  676 RMS= 0.95714E-03 Markov E=    -394.7808858     t=    83410.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22361  did not converge
Qu      22361 E=   562273.6563591660 steps= 5744 RMS= 0.42295E-02 Markov E=    -394.7808858     t=    83441.3
Qu      22362 E=     -376.3011386015 steps=  944 RMS= 0.91878E-03 Markov E=    -394.7808858     t=    83445.1
Qu      22363 E=     -392.2135783779 steps=  449 RMS= 0.96358E-03 Markov E=    -394.7808858     t=    83446.5
Qu      22364 E=     -389.4334108174 steps=  817 RMS= 0.97146E-03 Markov E=    -394.7808858     t=    83449.9
Qu      22365 E=     -381.5967150444 steps=  958 RMS= 0.73547E-03 Markov E=    -394.7808858     t=    83453.8
Qu      22366 E=     -394.7809255486 steps=  545 RMS= 0.89999E-03 Markov E=    -394.7808858     t=    83455.7
Qu      22367 E=     -384.8852449636 steps=  690 RMS= 0.88321E-03 Markov E=    -394.7809255     t=    83458.3
Qu      22368 E=     -386.3542326544 steps=  496 RMS= 0.86089E-03 Markov E=    -394.7809255     t=    83459.9
Qu      22369 E=     -397.9083873631 steps=  506 RMS= 0.83339E-03 Markov E=    -394.7809255     t=    83461.6
Qu      22370 E=     -386.0330011197 steps=  809 RMS= 0.79289E-03 Markov E=    -397.9083874     t=    83464.9
Qu      22371 E=     -389.5518793390 steps=  597 RMS= 0.78619E-03 Markov E=    -397.9083874     t=    83467.2
Qu      22372 E=     -377.2412171111 steps=  913 RMS= 0.94412E-03 Markov E=    -397.9083874     t=    83470.8
Qu      22373 E=     -395.0720243778 steps=  730 RMS= 0.91481E-03 Markov E=    -397.9083874     t=    83473.7
Qu      22374 E=     -390.3079738351 steps=  766 RMS= 0.78248E-03 Markov E=    -397.9083874     t=    83476.8
Qu      22375 E=     -393.7509049948 steps=  424 RMS= 0.96466E-03 Markov E=    -397.9083874     t=    83478.1
Qu      22376 E=     -397.9145447149 steps=  665 RMS= 0.93355E-03 Markov E=    -397.9083874     t=    83480.6
Qu      22377 E=     -397.9085101337 steps=  519 RMS= 0.93733E-03 Markov E=    -397.9145447     t=    83482.3
Qu      22378 E=     -387.6817858916 steps=  630 RMS= 0.62497E-03 Markov E=    -397.9085101     t=    83484.6
Qu      22379 E=     -387.0703447195 steps=  609 RMS= 0.89678E-03 Markov E=    -397.9085101     t=    83486.8
Qu      22380 E=     -385.3071722489 steps=  655 RMS= 0.92287E-03 Markov E=    -397.9085101     t=    83489.3
Qu      22381 E=     2975.1417098448 steps=  529 RMS= 0.93050E-03 Markov E=    -397.9085101     t=    83491.1
Qu      22382 E=     -394.8780276620 steps=  673 RMS= 0.87354E-03 Markov E=    -397.9085101     t=    83493.7
Qu      22383 E=     -397.9084855242 steps=  422 RMS= 0.99026E-03 Markov E=    -397.9085101     t=    83494.9
Qu      22384 E=     -400.3835545227 steps=  427 RMS= 0.98328E-03 Markov E=    -397.9084855     t=    83496.2
Qu      22385 E=     -393.1790746693 steps=  698 RMS= 0.93440E-03 Markov E=    -400.3835545     t=    83498.9
Qu      22386 E=     -388.3347601131 steps=  799 RMS= 0.62547E-03 Markov E=    -400.3835545     t=    83502.0
Qu      22387 E=     -397.9750963908 steps=  450 RMS= 0.96856E-03 Markov E=    -400.3835545     t=    83503.4
Qu      22388 E=     -400.3835633030 steps=  412 RMS= 0.78743E-03 Markov E=    -400.3835545     t=    83504.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22389  did not converge
Qu      22389 E=   416281.2734704602 steps= 7851 RMS= 0.42670E-02 Markov E=    -400.3835633     t=    83546.4
Qu      22390 E=     -388.7558790582 steps=  403 RMS= 0.88833E-03 Markov E=    -400.3835633     t=    83547.5
Qu      22391 E=     -399.7976393232 steps=  696 RMS= 0.97588E-03 Markov E=    -400.3835633     t=    83550.2
Qu      22392 E=     -392.3631594045 steps=  831 RMS= 0.84649E-03 Markov E=    -400.3835633     t=    83553.6
Qu      22393 E=     -392.5208397226 steps=  534 RMS= 0.87090E-03 Markov E=    -400.3835633     t=    83555.4
Qu      22394 E=     -397.7560407680 steps=  592 RMS= 0.99385E-03 Markov E=    -400.3835633     t=    83557.6
Qu      22395 E=     -399.7677335095 steps=  497 RMS= 0.90957E-03 Markov E=    -400.3835633     t=    83559.2
Qu      22396 E=     -392.1904541776 steps=  665 RMS= 0.89178E-03 Markov E=    -399.7677335     t=    83561.7
Qu      22397 E=     -400.3995570736 steps=  800 RMS= 0.99908E-03 Markov E=    -399.7677335     t=    83564.9
Qu      22398 E=     -393.3468444110 steps= 1257 RMS= 0.99794E-03 Markov E=    -400.3995571     t=    83570.7
Qu      22399 E=     -400.3835317417 steps=  385 RMS= 0.77567E-03 Markov E=    -400.3995571     t=    83571.7
Qu      22400 E=     -396.0721138487 steps=  513 RMS= 0.90269E-03 Markov E=    -400.3835317     t=    83573.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      22401 E=     -392.6337392686 steps=  663 RMS= 0.87569E-03 Markov E=    -400.3835317     t=    83575.9
Qu      22402 E=     -400.3835530078 steps=  405 RMS= 0.90675E-03 Markov E=    -400.3835317     t=    83577.1
Qu      22403 E=     -390.1732953122 steps=  732 RMS= 0.97938E-03 Markov E=    -400.3835530     t=    83579.9
Qu      22404 E=     -397.7560394707 steps=  442 RMS= 0.92148E-03 Markov E=    -400.3835530     t=    83581.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22405  did not converge
Qu      22405 E=   419763.7529357279 steps= 7088 RMS= 0.19541E-02 Markov E=    -397.7560395     t=    83619.5
Qu      22406 E=     -391.9896907934 steps=  847 RMS= 0.80128E-03 Markov E=    -397.7560395     t=    83622.8
Qu      22407 E=     -396.0740128519 steps=  441 RMS= 0.94480E-03 Markov E=    -397.7560395     t=    83624.2
Qu      22408 E=     -394.0943981982 steps=  980 RMS= 0.96184E-03 Markov E=    -396.0740129     t=    83628.2
Qu      22409 E=     -380.4200824650 steps=  685 RMS= 0.69395E-03 Markov E=    -396.0740129     t=    83630.7
Qu      22410 E=     -392.1076161403 steps=  810 RMS= 0.74535E-03 Markov E=    -396.0740129     t=    83633.9
Qu      22411 E=     -381.7805247551 steps=  487 RMS= 0.94146E-03 Markov E=    -392.1076161     t=    83635.4
Qu      22412 E=     -383.1572660008 steps=  727 RMS= 0.74540E-03 Markov E=    -392.1076161     t=    83638.3
WARNING - Quench   22413  did not converge
Qu      22413 E=  1004258.4406081770 steps=10000 RMS=  2.4278     Markov E=    -392.1076161     t=    83692.6
Qu      22414 E=     -387.7338110220 steps=  567 RMS= 0.97707E-03 Markov E=    -392.1076161     t=    83694.5
Qu      22415 E=     -384.8246456773 steps=  821 RMS= 0.90750E-03 Markov E=    -392.1076161     t=    83697.9
Qu      22416 E=     -392.1976908551 steps=  427 RMS= 0.84148E-03 Markov E=    -392.1076161     t=    83699.2
Qu      22417 E=     -387.4599286021 steps=  667 RMS= 0.82753E-03 Markov E=    -392.1976909     t=    83701.8
Qu      22418 E=     -391.8981991499 steps=  775 RMS= 0.84934E-03 Markov E=    -392.1976909     t=    83704.9
Qu      22419 E=     -391.8981512886 steps=  499 RMS= 0.89614E-03 Markov E=    -391.8981991     t=    83706.5
Qu      22420 E=     -386.4773581943 steps=  590 RMS= 0.90991E-03 Markov E=    -391.8981513     t=    83708.6
Qu      22421 E=     -393.3684281630 steps=  624 RMS= 0.92583E-03 Markov E=    -391.8981513     t=    83710.8
Qu      22422 E=     -393.3684157211 steps=  617 RMS= 0.89098E-03 Markov E=    -393.3684282     t=    83713.0
Qu      22423 E=     -397.1592193349 steps=  713 RMS= 0.88691E-03 Markov E=    -393.3684157     t=    83715.7
Qu      22424 E=     -397.1592115396 steps=  395 RMS= 0.97611E-03 Markov E=    -397.1592193     t=    83716.8
Qu      22425 E=     -389.3326599000 steps=  717 RMS= 0.80667E-03 Markov E=    -397.1592115     t=    83719.5
Qu      22426 E=     -393.9256706951 steps=  584 RMS= 0.74935E-03 Markov E=    -397.1592115     t=    83721.6
Qu      22427 E=     -389.4302100568 steps=  648 RMS= 0.76161E-03 Markov E=    -397.1592115     t=    83724.1
Qu      22428 E=     -392.7124031769 steps=  511 RMS= 0.74985E-03 Markov E=    -397.1592115     t=    83725.8
Qu      22429 E=     -394.7631192419 steps=  461 RMS= 0.93665E-03 Markov E=    -397.1592115     t=    83727.2
Qu      22430 E=     -397.1592387331 steps=  510 RMS= 0.98812E-03 Markov E=    -397.1592115     t=    83728.8
Qu      22431 E=     -384.6608597837 steps=  544 RMS= 0.98746E-03 Markov E=    -397.1592387     t=    83730.8
Qu      22432 E=     -380.5763534605 steps=  790 RMS= 0.96114E-03 Markov E=    -397.1592387     t=    83734.0
Qu      22433 E=     -392.5302558744 steps=  586 RMS= 0.85426E-03 Markov E=    -397.1592387     t=    83736.1
Qu      22434 E=     -397.1595373327 steps=  559 RMS= 0.94512E-03 Markov E=    -397.1592387     t=    83738.0
Qu      22435 E=     -392.3296169781 steps=  567 RMS= 0.76745E-03 Markov E=    -397.1595373     t=    83740.0
Qu      22436 E=     -393.4610615599 steps=  700 RMS= 0.90373E-03 Markov E=    -397.1595373     t=    83742.7
Qu      22437 E=     -397.1592004589 steps=  713 RMS= 0.94751E-03 Markov E=    -397.1595373     t=    83745.3
Qu      22438 E=     -394.1049609766 steps=  658 RMS= 0.96233E-03 Markov E=    -397.1592005     t=    83747.9
Qu      22439 E=     -397.1591017507 steps=  746 RMS= 0.94575E-03 Markov E=    -397.1592005     t=    83750.8
Qu      22440 E=     -390.9229465975 steps=  516 RMS= 0.80924E-03 Markov E=    -397.1591018     t=    83752.5
Qu      22441 E=     -392.1234598715 steps=  686 RMS= 0.73231E-03 Markov E=    -397.1591018     t=    83755.0
Qu      22442 E=     -393.1678793388 steps=  654 RMS= 0.71521E-03 Markov E=    -397.1591018     t=    83757.5
Qu      22443 E=     -382.6703591086 steps=  735 RMS= 0.59121E-03 Markov E=    -397.1591018     t=    83760.3
Qu      22444 E=     -397.1598258492 steps=  682 RMS= 0.69113E-03 Markov E=    -397.1591018     t=    83762.9
Qu      22445 E=     -393.3241952079 steps=  616 RMS= 0.49260E-03 Markov E=    -397.1598258     t=    83765.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22446  did not converge
Qu      22446 E=   416285.3269154771 steps= 6741 RMS= 0.14406E-02 Markov E=    -397.1598258     t=    83801.4
Qu      22447 E=     -392.6102883429 steps=  850 RMS= 0.96143E-03 Markov E=    -397.1598258     t=    83805.0
Qu      22448 E=     -397.1592249171 steps=  480 RMS= 0.93708E-03 Markov E=    -397.1598258     t=    83806.5
Qu      22449 E=     -391.2352857805 steps=  774 RMS= 0.91123E-03 Markov E=    -397.1592249     t=    83809.5
Qu      22450 E=     -396.7418014880 steps=  666 RMS= 0.90855E-03 Markov E=    -397.1592249     t=    83812.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      22451 E=     -394.6989507731 steps=  672 RMS= 0.76830E-03 Markov E=    -396.7418015     t=    83814.5
Qu      22452 E=     -387.2696305359 steps=  885 RMS= 0.94306E-03 Markov E=    -396.7418015     t=    83817.8
Qu      22453 E=     -396.7169015988 steps=  886 RMS= 0.98741E-03 Markov E=    -396.7418015     t=    83821.4
Qu      22454 E=     -388.0235061873 steps=  715 RMS= 0.95642E-03 Markov E=    -396.7169016     t=    83823.8
Qu      22455 E=     -396.7148736589 steps=  581 RMS= 0.83295E-03 Markov E=    -396.7169016     t=    83825.5
Qu      22456 E=     -384.7219705266 steps=  764 RMS= 0.52292E-03 Markov E=    -396.7169016     t=    83828.1
Qu      22457 E=     -394.4988053406 steps=  664 RMS= 0.90356E-03 Markov E=    -396.7169016     t=    83830.2
Qu      22458 E=     -389.4092169311 steps=  789 RMS= 0.39826E-03 Markov E=    -394.4988053     t=    83832.9
Qu      22459 E=     -394.4988039413 steps=  496 RMS= 0.98230E-03 Markov E=    -394.4988053     t=    83834.3
Qu      22460 E=     -395.3430462266 steps=  759 RMS= 0.83794E-03 Markov E=    -394.4988039     t=    83836.7
Qu      22461 E=     -393.5525723592 steps=  737 RMS= 0.89912E-03 Markov E=    -395.3430462     t=    83839.1
Qu      22462 E=     -387.8894627447 steps=  488 RMS= 0.80382E-03 Markov E=    -395.3430462     t=    83840.5
Qu      22463 E=     -400.6317083762 steps=  607 RMS= 0.74399E-03 Markov E=    -395.3430462     t=    83842.4
Qu      22464 E=     -397.1899349383 steps=  490 RMS= 0.95585E-03 Markov E=    -400.6317084     t=    83843.9
Qu      22465 E=     -400.3119049983 steps=  732 RMS= 0.95318E-03 Markov E=    -400.6317084     t=    83846.4
Qu      22466 E=     -392.7917658922 steps= 1020 RMS= 0.93351E-03 Markov E=    -400.3119050     t=    83850.1
Qu      22467 E=     -400.6313372213 steps=  416 RMS= 0.81221E-03 Markov E=    -400.3119050     t=    83851.2
Qu      22468 E=     -401.8343901271 steps= 1183 RMS= 0.72550E-03 Markov E=    -400.6313372     t=    83855.9
Qu      22469 E=     -401.7823147323 steps=  627 RMS= 0.97107E-03 Markov E=    -401.8343901     t=    83858.0
Qu      22470 E=     -395.3518771290 steps=  766 RMS= 0.98312E-03 Markov E=    -401.7823147     t=    83860.7
Qu      22471 E=     3290.1458939364 steps=  789 RMS= 0.97821E-03 Markov E=    -401.7823147     t=    83863.4
Qu      22472 E=     -384.7548520200 steps=  548 RMS= 0.95101E-03 Markov E=    -401.7823147     t=    83865.1
Qu      22473 E=     -398.2309313463 steps=  373 RMS= 0.90328E-03 Markov E=    -401.7823147     t=    83866.1
Qu      22474 E=     -378.7133936747 steps= 1035 RMS= 0.83862E-03 Markov E=    -401.7823147     t=    83869.8
Qu      22475 E=     -397.4721669686 steps=  687 RMS= 0.91492E-03 Markov E=    -401.7823147     t=    83872.1
Qu      22476 E=     -389.3001202712 steps=  699 RMS= 0.70923E-03 Markov E=    -401.7823147     t=    83874.5
Qu      22477 E=     -396.1339263265 steps=  774 RMS= 0.75485E-03 Markov E=    -401.7823147     t=    83877.2
Qu      22478 E=     2092.4327059137 steps=  505 RMS= 0.75390E-03 Markov E=    -401.7823147     t=    83878.7
Qu      22479 E=     -392.2938800453 steps=  586 RMS= 0.82769E-03 Markov E=    -401.7823147     t=    83880.6
Qu      22480 E=     2975.9285223397 steps=  876 RMS= 0.72975E-03 Markov E=    -401.7823147     t=    83883.8
Qu      22481 E=     -401.8344306142 steps=  476 RMS= 0.96632E-03 Markov E=    -401.7823147     t=    83885.2
Qu      22482 E=     -391.6487340489 steps=  508 RMS= 0.57764E-03 Markov E=    -401.8344306     t=    83886.8
Qu      22483 E=     3287.6583159032 steps=  944 RMS= 0.74225E-03 Markov E=    -401.8344306     t=    83890.3
Qu      22484 E=     -380.3987360423 steps=  584 RMS= 0.95377E-03 Markov E=    -401.8344306     t=    83892.2
Qu      22485 E=     -401.8234475804 steps=  627 RMS= 0.98311E-03 Markov E=    -401.8344306     t=    83894.3
Qu      22486 E=     -401.8234459043 steps=  459 RMS= 0.99271E-03 Markov E=    -401.8234476     t=    83895.6
Qu      22487 E=     -401.3862506878 steps=  547 RMS= 0.97657E-03 Markov E=    -401.8234459     t=    83897.3
Qu      22488 E=     -387.7423206832 steps=  785 RMS= 0.93305E-03 Markov E=    -401.3862507     t=    83900.0
Qu      22489 E=     -401.0921146081 steps=  504 RMS= 0.88327E-03 Markov E=    -401.3862507     t=    83901.5
Qu      22490 E=     -382.2288300347 steps=  797 RMS= 0.88638E-03 Markov E=    -401.0921146     t=    83904.2
Qu      22491 E=     -395.5283441868 steps=  698 RMS= 0.98824E-03 Markov E=    -401.0921146     t=    83906.5
Qu      22492 E=     -396.3714553122 steps= 1369 RMS= 0.82446E-03 Markov E=    -401.0921146     t=    83911.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22493  did not converge
Qu      22493 E=   577328.8196489939 steps= 6278 RMS= 0.31294E-02 Markov E=    -401.0921146     t=    83940.4
Qu      22494 E=     3289.2760290546 steps=  748 RMS= 0.90352E-03 Markov E=    -401.0921146     t=    83942.9
Qu      22495 E=     -399.7750575584 steps=  691 RMS= 0.77252E-03 Markov E=    -401.0921146     t=    83945.3
Qu      22496 E=     -389.5778703250 steps=  684 RMS= 0.93797E-03 Markov E=    -399.7750576     t=    83947.7
Qu      22497 E=     -396.9668832252 steps=  512 RMS= 0.86647E-03 Markov E=    -399.7750576     t=    83949.2
Qu      22498 E=     -390.0645974096 steps=  561 RMS= 0.76474E-03 Markov E=    -399.7750576     t=    83951.0
Qu      22499 E=     -386.9569387244 steps=  849 RMS= 0.70481E-03 Markov E=    -399.7750576     t=    83954.0
Qu      22500 E=     -384.6601818575 steps=  637 RMS= 0.79870E-03 Markov E=    -399.7750576     t=    83956.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      22501 E=     -399.7820505235 steps=  731 RMS= 0.91628E-03 Markov E=    -399.7750576     t=    83958.7
Qu      22502 E=     -394.6538749084 steps=  520 RMS= 0.90522E-03 Markov E=    -399.7820505     t=    83960.3
Qu      22503 E=     -391.4016913825 steps=  607 RMS= 0.95443E-03 Markov E=    -399.7820505     t=    83962.2
Qu      22504 E=     -391.5420161561 steps=  467 RMS= 0.96736E-03 Markov E=    -399.7820505     t=    83963.6
Qu      22505 E=     -401.0926924556 steps=  695 RMS= 0.80210E-03 Markov E=    -399.7820505     t=    83966.0
Qu      22506 E=     -401.0977716078 steps=  555 RMS= 0.98590E-03 Markov E=    -401.0926925     t=    83967.8
Qu      22507 E=     -392.0574044101 steps=  478 RMS= 0.88375E-03 Markov E=    -401.0977716     t=    83969.2
Qu      22508 E=     -396.5945635076 steps=  688 RMS= 0.52126E-03 Markov E=    -401.0977716     t=    83971.5
Qu      22509 E=     -328.8060531626 steps=  820 RMS= 0.77213E-03 Markov E=    -401.0977716     t=    83974.8
Qu      22510 E=     -395.9641984643 steps=  480 RMS= 0.70257E-03 Markov E=    -401.0977716     t=    83976.3
Qu      22511 E=     -386.3428113163 steps=  510 RMS= 0.97920E-03 Markov E=    -401.0977716     t=    83978.0
Qu      22512 E=     -399.5344772693 steps=  434 RMS= 0.91570E-03 Markov E=    -401.0977716     t=    83979.4
Qu      22513 E=     -382.3361473471 steps=  686 RMS= 0.98846E-03 Markov E=    -401.0977716     t=    83982.0
Qu      22514 E=     -384.3233370514 steps=  818 RMS= 0.90214E-03 Markov E=    -401.0977716     t=    83985.3
Qu      22515 E=     -401.2012925776 steps=  559 RMS= 0.85143E-03 Markov E=    -401.0977716     t=    83987.4
Qu      22516 E=     -383.9659265283 steps=  742 RMS= 0.92050E-03 Markov E=    -401.2012926     t=    83990.4
Qu      22517 E=     -390.6836027384 steps=  713 RMS= 0.60691E-03 Markov E=    -401.2012926     t=    83993.2
Qu      22518 E=     -384.9717157235 steps=  663 RMS= 0.87447E-03 Markov E=    -401.2012926     t=    83995.8
Qu      22519 E=     -401.2289170734 steps=  707 RMS= 0.97296E-03 Markov E=    -401.2012926     t=    83998.5
Qu      22520 E=     -401.2012932075 steps=  460 RMS= 0.60540E-03 Markov E=    -401.2289171     t=    84000.0
Qu      22521 E=     -393.3028618682 steps=  446 RMS= 0.91688E-03 Markov E=    -401.2012932     t=    84001.5
Qu      22522 E=     -392.0240089354 steps=  671 RMS= 0.91469E-03 Markov E=    -401.2012932     t=    84004.0
Qu      22523 E=     -385.8895680440 steps=  500 RMS= 0.93788E-03 Markov E=    -401.2012932     t=    84005.8
Qu      22524 E=     -385.2967679526 steps=  633 RMS= 0.83244E-03 Markov E=    -401.2012932     t=    84008.0
Qu      22525 E=     -401.2012773555 steps=  512 RMS= 0.88282E-03 Markov E=    -401.2012932     t=    84009.8
Qu      22526 E=     -398.7447502382 steps=  660 RMS= 0.92177E-03 Markov E=    -401.2012774     t=    84012.4
Qu      22527 E=     -396.3100330542 steps=  503 RMS= 0.99942E-03 Markov E=    -401.2012774     t=    84014.1
Qu      22528 E=     -401.2012627349 steps=  452 RMS= 0.89605E-03 Markov E=    -401.2012774     t=    84015.5
Qu      22529 E=     -395.0319932933 steps=  809 RMS= 0.83510E-03 Markov E=    -401.2012627     t=    84018.8
Qu      22530 E=     -402.3908906924 steps=  477 RMS= 0.86248E-03 Markov E=    -401.2012627     t=    84020.3
Qu      22531 E=     -394.8919643710 steps=  758 RMS= 0.80760E-03 Markov E=    -402.3908907     t=    84023.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22532  did not converge
Qu      22532 E=     6768.2901856992 steps=  994 RMS= 0.18376E-01 Markov E=    -402.3908907     t=    84027.9
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      22533 E=     -390.6679242564 steps= 1185 RMS= 0.74287E-03 Markov E=    -402.3908907     t=    84033.1
Qu      22534 E=     -401.1607047738 steps=  467 RMS= 0.98562E-03 Markov E=    -402.3908907     t=    84034.7
Qu      22535 E=     -402.3908835230 steps=  438 RMS= 0.87620E-03 Markov E=    -402.3908907     t=    84036.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22536  did not converge
Qu      22536 E=     -390.3728419463 steps=  978 RMS= 0.35546E-02 Markov E=    -402.3908835     t=    84040.2
Qu      22537 E=     -402.3908902691 steps=  481 RMS= 0.99995E-03 Markov E=    -402.3908835     t=    84041.8
Qu      22538 E=     -397.0114170263 steps=  491 RMS= 0.61200E-03 Markov E=    -402.3908903     t=    84043.4
Qu      22539 E=     -397.1096553801 steps=  709 RMS= 0.99708E-03 Markov E=    -402.3908903     t=    84046.2
Qu      22540 E=     -398.6144039887 steps=  709 RMS= 0.88395E-03 Markov E=    -402.3908903     t=    84048.9
Qu      22541 E=   147067.8610490709 steps= 5065 RMS= 0.83281E-03 Markov E=    -402.3908903     t=    84075.8
Qu      22542 E=     -396.6473525760 steps=  537 RMS= 0.98721E-03 Markov E=    -402.3908903     t=    84077.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22543  did not converge
Qu      22543 E=     -391.0873764035 steps=  996 RMS= 0.27196E-02 Markov E=    -402.3908903     t=    84082.1
Qu      22544 E=     2968.0546777179 steps= 1015 RMS= 0.99955E-03 Markov E=    -402.3908903     t=    84086.6
Qu      22545 E=     -397.4105799385 steps=  484 RMS= 0.93515E-03 Markov E=    -402.3908903     t=    84088.2
Qu      22546 E=     -401.8808645676 steps= 1138 RMS= 0.99654E-03 Markov E=    -402.3908903     t=    84093.1
Qu      22547 E=     -402.3911852648 steps=  576 RMS= 0.94280E-03 Markov E=    -402.3908903     t=    84095.2
Qu      22548 E=     -400.2924355658 steps=  701 RMS= 0.75406E-03 Markov E=    -402.3911853     t=    84097.9
Qu      22549 E=     -394.8109501547 steps= 1012 RMS= 0.94998E-03 Markov E=    -402.3911853     t=    84102.3
Qu      22550 E=     -398.3412400882 steps=  624 RMS= 0.99233E-03 Markov E=    -402.3911853     t=    84104.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      22551 E=     -402.3908977975 steps=  400 RMS= 0.94585E-03 Markov E=    -402.3911853     t=    84105.7
Qu      22552 E=     -401.7502275627 steps=  390 RMS= 0.87292E-03 Markov E=    -402.3908978     t=    84106.9
Qu      22553 E=     -402.1475372607 steps=  410 RMS= 0.88588E-03 Markov E=    -401.7502276     t=    84108.2
Qu      22554 E=     -381.3588720458 steps=  828 RMS= 0.65241E-03 Markov E=    -402.1475373     t=    84111.6
Qu      22555 E=     -393.0789298210 steps=  350 RMS= 0.87306E-03 Markov E=    -402.1475373     t=    84112.6
Qu      22556 E=     -390.0292156151 steps=  625 RMS= 0.88781E-03 Markov E=    -402.1475373     t=    84115.0
WARNING - Quench   22557  did not converge
Qu      22557 E=   966900.1934541309 steps=10000 RMS=  2.5712     Markov E=    -402.1475373     t=    84170.3
Qu      22558 E=     -397.2739626244 steps=  779 RMS= 0.98123E-03 Markov E=    -402.1475373     t=    84173.5
Qu      22559 E=     -399.9648298327 steps=  857 RMS= 0.83460E-03 Markov E=    -402.1475373     t=    84177.0
Qu      22560 E=     -401.6146827755 steps=  702 RMS= 0.93027E-03 Markov E=    -402.1475373     t=    84179.8
Qu      22561 E=     -381.5587129196 steps=  610 RMS= 0.95587E-03 Markov E=    -401.6146828     t=    84182.1
Qu      22562 E=     -385.9706560584 steps=  679 RMS= 0.84822E-03 Markov E=    -401.6146828     t=    84184.8
Qu      22563 E=     -383.2650255599 steps=  773 RMS= 0.96441E-03 Markov E=    -401.6146828     t=    84188.1
Qu      22564 E=     -395.9008642218 steps=  543 RMS= 0.91722E-03 Markov E=    -401.6146828     t=    84190.0
Qu      22565 E=     -401.6146716383 steps=  324 RMS= 0.92110E-03 Markov E=    -401.6146828     t=    84190.9
Qu      22566 E=     -397.9013456894 steps=  936 RMS= 0.99330E-03 Markov E=    -401.6146716     t=    84194.9
Qu      22567 E=     -401.6146238480 steps=  527 RMS= 0.98163E-03 Markov E=    -401.6146716     t=    84196.8
Qu      22568 E=     -396.3489570918 steps=  540 RMS= 0.94926E-03 Markov E=    -401.6146238     t=    84198.7
Qu      22569 E=     -401.6146711888 steps=  559 RMS= 0.99174E-03 Markov E=    -401.6146238     t=    84200.7
Qu      22570 E=     -401.6146808283 steps=  375 RMS= 0.76826E-03 Markov E=    -401.6146712     t=    84201.8
Qu      22571 E=     -401.6146868351 steps=  402 RMS= 0.84484E-03 Markov E=    -401.6146808     t=    84203.0
Qu      22572 E=     -398.3664114149 steps=  702 RMS= 0.69130E-03 Markov E=    -401.6146868     t=    84205.8
Qu      22573 E=     -390.4190423665 steps=  771 RMS= 0.62987E-03 Markov E=    -401.6146868     t=    84209.1
Qu      22574 E=     -401.6146815941 steps=  344 RMS= 0.89230E-03 Markov E=    -401.6146868     t=    84210.1
Qu      22575 E=     -382.6749928279 steps=  643 RMS= 0.94215E-03 Markov E=    -401.6146816     t=    84212.5
Qu      22576 E=     -400.5063602337 steps=  359 RMS= 0.78637E-03 Markov E=    -401.6146816     t=    84213.6
Qu      22577 E=     -395.1165412854 steps=  861 RMS= 0.73196E-03 Markov E=    -400.5063602     t=    84217.2
Qu      22578 E=     -393.6812729292 steps=  529 RMS= 0.97598E-03 Markov E=    -400.5063602     t=    84219.0
Qu      22579 E=     -400.5063501136 steps=  422 RMS= 0.96181E-03 Markov E=    -400.5063602     t=    84220.3
Qu      22580 E=     -400.5063765737 steps=  418 RMS= 0.83382E-03 Markov E=    -400.5063501     t=    84221.6
Qu      22581 E=     -396.9900176245 steps=  563 RMS= 0.76970E-03 Markov E=    -400.5063766     t=    84223.7
Qu      22582 E=     -396.9900322463 steps=  906 RMS= 0.96573E-03 Markov E=    -396.9900176     t=    84227.6
Qu      22583 E=     -396.9890145415 steps=  508 RMS= 0.99206E-03 Markov E=    -396.9900322     t=    84229.3
Qu      22584 E=     -396.9224384521 steps=  955 RMS= 0.67033E-03 Markov E=    -396.9890145     t=    84233.4
Qu      22585 E=     -392.4288812006 steps=  703 RMS= 0.95323E-03 Markov E=    -396.9224385     t=    84236.2
Qu      22586 E=     -390.0644905013 steps=  384 RMS= 0.80789E-03 Markov E=    -396.9224385     t=    84237.3
Qu      22587 E=     -399.0207949901 steps=  486 RMS= 0.98647E-03 Markov E=    -396.9224385     t=    84238.9
Qu      22588 E=     -384.0759533662 steps=  837 RMS= 0.73263E-03 Markov E=    -399.0207950     t=    84242.5
Qu      22589 E=     -399.0207688264 steps=  580 RMS= 0.95911E-03 Markov E=    -399.0207950     t=    84244.6
Qu      22590 E=   148800.7629884472 steps= 3889 RMS= 0.55275E-03 Markov E=    -399.0207688     t=    84265.1
Qu      22591 E=     -399.0209601826 steps=  732 RMS= 0.85379E-03 Markov E=    -399.0207688     t=    84268.0
Qu      22592 E=     -399.0207927052 steps=  457 RMS= 0.98429E-03 Markov E=    -399.0209602     t=    84269.5
Qu      22593 E=     -397.3354779342 steps=  730 RMS= 0.99832E-03 Markov E=    -399.0207927     t=    84272.5
Qu      22594 E=     -387.7787708755 steps=  367 RMS= 0.92981E-03 Markov E=    -397.3354779     t=    84273.5
Qu      22595 E=     -392.8221356604 steps=  368 RMS= 0.81102E-03 Markov E=    -397.3354779     t=    84274.6
Qu      22596 E=     -399.0207406519 steps=  425 RMS= 0.99231E-03 Markov E=    -397.3354779     t=    84275.9
Qu      22597 E=     -394.0715821992 steps=  341 RMS= 0.93927E-03 Markov E=    -399.0207407     t=    84276.9
Qu      22598 E=     -395.9008396324 steps=  537 RMS= 0.97032E-03 Markov E=    -394.0715822     t=    84278.7
Qu      22599 E=     -391.3645781593 steps=  697 RMS= 0.97677E-03 Markov E=    -395.9008396     t=    84281.5
Qu      22600 E=     -397.3039061940 steps=  678 RMS= 0.94487E-03 Markov E=    -395.9008396     t=    84284.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      22601 E=     -395.3206762293 steps=  753 RMS= 0.83806E-03 Markov E=    -397.3039062     t=    84287.3
Qu      22602 E=     -397.9198014523 steps=  386 RMS= 0.88453E-03 Markov E=    -395.3206762     t=    84288.4
Qu      22603 E=     -398.3664071351 steps=  506 RMS= 0.90759E-03 Markov E=    -397.9198015     t=    84290.2
Qu      22604 E=     -397.9010815116 steps=  841 RMS= 0.83492E-03 Markov E=    -398.3664071     t=    84293.6
Qu      22605 E=     -398.3664273567 steps=  591 RMS= 0.99799E-03 Markov E=    -397.9010815     t=    84295.8
Qu      22606 E=     -398.3664040195 steps=  537 RMS= 0.93720E-03 Markov E=    -398.3664274     t=    84297.6
Qu      22607 E=     -394.1324816522 steps=  458 RMS= 0.95419E-03 Markov E=    -398.3664040     t=    84299.1
Qu      22608 E=     -389.1137308971 steps=  561 RMS= 0.98077E-03 Markov E=    -398.3664040     t=    84301.0
Qu      22609 E=     -398.3664164016 steps=  563 RMS= 0.83623E-03 Markov E=    -398.3664040     t=    84303.0
Qu      22610 E=     -386.3015824455 steps=  635 RMS= 0.52664E-03 Markov E=    -398.3664164     t=    84305.4
Qu      22611 E=     -400.5063716780 steps=  442 RMS= 0.80730E-03 Markov E=    -398.3664164     t=    84306.8
Qu      22612 E=     -392.1506131739 steps=  770 RMS= 0.93646E-03 Markov E=    -400.5063717     t=    84309.9
Qu      22613 E=     -394.0903710193 steps=  747 RMS= 0.79031E-03 Markov E=    -400.5063717     t=    84312.9
Qu      22614 E=     -400.5707717795 steps=  521 RMS= 0.75647E-03 Markov E=    -400.5063717     t=    84314.7
Qu      22615 E=     -389.1654405775 steps=  791 RMS= 0.91915E-03 Markov E=    -400.5707718     t=    84318.0
Qu      22616 E=     -394.3813291406 steps=  517 RMS= 0.89860E-03 Markov E=    -400.5707718     t=    84319.8
Qu      22617 E=     -403.1982272319 steps=  460 RMS= 0.87583E-03 Markov E=    -400.5707718     t=    84321.3
Qu      22618 E=     -382.3031687437 steps=  687 RMS= 0.76069E-03 Markov E=    -403.1982272     t=    84324.0
Qu      22619 E=     -394.1742529860 steps=  430 RMS= 0.75569E-03 Markov E=    -403.1982272     t=    84325.3
Qu      22620 E=     -403.1982056127 steps=  316 RMS= 0.88339E-03 Markov E=    -403.1982272     t=    84326.2
Qu      22621 E=     -386.8309372704 steps=  591 RMS= 0.99756E-03 Markov E=    -403.1982056     t=    84328.4
Qu      22622 E=     -389.8865068847 steps=  433 RMS= 0.69080E-03 Markov E=    -403.1982056     t=    84329.7
Qu      22623 E=     2973.4967965999 steps=  923 RMS= 0.93034E-03 Markov E=    -403.1982056     t=    84333.6
Qu      22624 E=     -390.9328443116 steps=  734 RMS= 0.95325E-03 Markov E=    -403.1982056     t=    84336.7
Qu      22625 E=     -393.4938101423 steps=  593 RMS= 0.63994E-03 Markov E=    -403.1982056     t=    84338.8
Qu      22626 E=     2105.1637127372 steps=  579 RMS= 0.97558E-03 Markov E=    -403.1982056     t=    84341.0
Qu      22627 E=     3330.6115430844 steps=  507 RMS= 0.88215E-03 Markov E=    -403.1982056     t=    84342.7
Qu      22628 E=     -403.1982230052 steps=  347 RMS= 0.96178E-03 Markov E=    -403.1982056     t=    84343.7
Qu      22629 E=     -399.1951501540 steps=  614 RMS= 0.91209E-03 Markov E=    -403.1982230     t=    84346.0
Qu      22630 E=     -402.6940874868 steps=  429 RMS= 0.84254E-03 Markov E=    -403.1982230     t=    84347.3
Qu      22631 E=     -386.1745539678 steps=  644 RMS= 0.94136E-03 Markov E=    -402.6940875     t=    84349.8
Qu      22632 E=     -381.8875447117 steps=  669 RMS= 0.89949E-03 Markov E=    -402.6940875     t=    84352.4
Qu      22633 E=     -394.7502935745 steps=  519 RMS= 0.99871E-03 Markov E=    -402.6940875     t=    84354.1
Qu      22634 E=     -394.7500909898 steps=  710 RMS= 0.76871E-03 Markov E=    -402.6940875     t=    84356.9
Qu      22635 E=     -393.8144441036 steps=  688 RMS= 0.99344E-03 Markov E=    -402.6940875     t=    84359.6
Qu      22636 E=     -393.8545308077 steps=  658 RMS= 0.76008E-03 Markov E=    -402.6940875     t=    84362.2
Qu      22637 E=     -394.9936945659 steps=  741 RMS= 0.97076E-03 Markov E=    -402.6940875     t=    84365.1
Qu      22638 E=     -402.6940878627 steps=  525 RMS= 0.84022E-03 Markov E=    -402.6940875     t=    84366.9
Qu      22639 E=     -398.7418416806 steps=  436 RMS= 0.82633E-03 Markov E=    -402.6940879     t=    84368.3
Qu      22640 E=     -393.9848481657 steps=  406 RMS= 0.97637E-03 Markov E=    -402.6940879     t=    84369.5
Qu      22641 E=     -402.6940595303 steps=  341 RMS= 0.91018E-03 Markov E=    -402.6940879     t=    84370.5
Qu      22642 E=     -393.9694174763 steps=  554 RMS= 0.75917E-03 Markov E=    -402.6940595     t=    84372.5
Qu      22643 E=     -401.4975825628 steps=  458 RMS= 0.86173E-03 Markov E=    -402.6940595     t=    84374.0
Qu      22644 E=     -400.3054248675 steps=  692 RMS= 0.93467E-03 Markov E=    -402.6940595     t=    84376.7
Qu      22645 E=     -382.6498475163 steps=  638 RMS= 0.97617E-03 Markov E=    -402.6940595     t=    84379.1
Qu      22646 E=     -389.8969282497 steps=  447 RMS= 0.88976E-03 Markov E=    -402.6940595     t=    84380.5
Qu      22647 E=     -402.6940784471 steps=  439 RMS= 0.81991E-03 Markov E=    -402.6940595     t=    84381.9
Qu      22648 E=     -402.6940592274 steps=  377 RMS= 0.86285E-03 Markov E=    -402.6940784     t=    84383.0
Qu      22649 E=     -398.4383748543 steps=  505 RMS= 0.66895E-03 Markov E=    -402.6940592     t=    84384.8
Qu      22650 E=     -389.0133145349 steps=  745 RMS= 0.92976E-03 Markov E=    -402.6940592     t=    84387.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      22651 E=     -401.4975768565 steps=  444 RMS= 0.99183E-03 Markov E=    -402.6940592     t=    84389.3
Qu      22652 E=     -394.9937778978 steps=  633 RMS= 0.88842E-03 Markov E=    -402.6940592     t=    84391.7
Qu      22653 E=     -384.2998910394 steps=  620 RMS= 0.96046E-03 Markov E=    -402.6940592     t=    84394.1
Qu      22654 E=     -377.2259466313 steps=  609 RMS= 0.97398E-03 Markov E=    -402.6940592     t=    84396.3
Qu      22655 E=     -402.7135895679 steps=  588 RMS= 0.98717E-03 Markov E=    -402.6940592     t=    84398.5
Qu      22656 E=     -386.4299656115 steps=  756 RMS= 0.65808E-03 Markov E=    -402.7135896     t=    84401.5
Qu      22657 E=     -402.6940822994 steps=  442 RMS= 0.95773E-03 Markov E=    -402.7135896     t=    84402.9
Qu      22658 E=     -386.6190266030 steps=  938 RMS= 0.71913E-03 Markov E=    -402.6940823     t=    84406.8
Qu      22659 E=     -400.8209247051 steps=  647 RMS= 0.87918E-03 Markov E=    -402.6940823     t=    84409.4
Qu      22660 E=     -400.8209279699 steps=  594 RMS= 0.99308E-03 Markov E=    -400.8209247     t=    84411.6
Qu      22661 E=     -388.0110959936 steps=  959 RMS= 0.86163E-03 Markov E=    -400.8209280     t=    84415.8
Qu      22662 E=     -395.5024966975 steps=  456 RMS= 0.95059E-03 Markov E=    -400.8209280     t=    84417.2
Qu      22663 E=     -403.2755828093 steps=  408 RMS= 0.93592E-03 Markov E=    -400.8209280     t=    84418.5
Qu      22664 E=     -391.9483950343 steps=  572 RMS= 0.92968E-03 Markov E=    -403.2755828     t=    84420.5
Qu      22665 E=     -394.6973975254 steps=  558 RMS= 0.87866E-03 Markov E=    -403.2755828     t=    84422.6
Qu      22666 E=     -390.2789738661 steps=  709 RMS= 0.97595E-03 Markov E=    -403.2755828     t=    84425.4
Qu      22667 E=     -403.2755070932 steps=  470 RMS= 0.87153E-03 Markov E=    -403.2755828     t=    84426.9
Qu      22668 E=     -376.6937999079 steps=  502 RMS= 0.94068E-03 Markov E=    -403.2755071     t=    84428.6
Qu      22669 E=     -402.3201504883 steps=  461 RMS= 0.92137E-03 Markov E=    -403.2755071     t=    84430.1
Qu      22670 E=     -401.6475323701 steps=  415 RMS= 0.94240E-03 Markov E=    -403.2755071     t=    84431.4
Qu      22671 E=     -379.4238207551 steps=  930 RMS= 0.97119E-03 Markov E=    -403.2755071     t=    84435.3
Qu      22672 E=     -403.2755752288 steps=  380 RMS= 0.96340E-03 Markov E=    -403.2755071     t=    84436.4
Qu      22673 E=     -388.9994834541 steps=  791 RMS= 0.90351E-03 Markov E=    -403.2755752     t=    84439.7
Qu      22674 E=     -388.5161905727 steps=  440 RMS= 0.98181E-03 Markov E=    -403.2755752     t=    84441.1
Qu      22675 E=     -399.3820112235 steps=  479 RMS= 0.99902E-03 Markov E=    -403.2755752     t=    84442.7
Qu      22676 E=     -384.0985345916 steps=  711 RMS= 0.98082E-03 Markov E=    -403.2755752     t=    84445.5
Qu      22677 E=     -389.6994087081 steps= 1130 RMS= 0.77733E-03 Markov E=    -403.2755752     t=    84450.6
Qu      22678 E=     -385.5212163959 steps=  608 RMS= 0.55710E-03 Markov E=    -403.2755752     t=    84452.9
Qu      22679 E=     2983.8195276144 steps=  798 RMS= 0.66802E-03 Markov E=    -403.2755752     t=    84456.2
Qu      22680 E=     -399.7930203713 steps=  394 RMS= 0.65016E-03 Markov E=    -403.2755752     t=    84457.4
Qu      22681 E=     -388.9940167804 steps=  903 RMS= 0.96345E-03 Markov E=    -403.2755752     t=    84461.3
Qu      22682 E=     -394.1744992297 steps=  368 RMS= 0.94757E-03 Markov E=    -403.2755752     t=    84462.3
Qu      22683 E=     -383.1479229936 steps=  633 RMS= 0.79942E-03 Markov E=    -403.2755752     t=    84464.7
Qu      22684 E=     -377.2736567792 steps=  748 RMS= 0.95964E-03 Markov E=    -403.2755752     t=    84467.8
Qu      22685 E=     -398.1368544500 steps=  649 RMS= 0.89291E-03 Markov E=    -403.2755752     t=    84470.3
Qu      22686 E=     -389.0549956361 steps=  711 RMS= 0.75318E-03 Markov E=    -398.1368544     t=    84473.1
Qu      22687 E=     -398.8294031180 steps=  494 RMS= 0.96838E-03 Markov E=    -398.1368544     t=    84474.7
Qu      22688 E=     -394.4059444741 steps=  671 RMS= 0.73496E-03 Markov E=    -398.8294031     t=    84477.3
Qu      22689 E=     -396.6827807174 steps=  500 RMS= 0.94785E-03 Markov E=    -398.8294031     t=    84479.0
Qu      22690 E=     -393.8351180879 steps=  444 RMS= 0.79769E-03 Markov E=    -398.8294031     t=    84480.4
Qu      22691 E=     -391.1675863863 steps=  604 RMS= 0.86210E-03 Markov E=    -398.8294031     t=    84482.7
Qu      22692 E=     2118.0083624310 steps=  625 RMS= 0.77550E-03 Markov E=    -398.8294031     t=    84485.0
Qu      22693 E=     2106.0569796832 steps=  617 RMS= 0.95875E-03 Markov E=    -398.8294031     t=    84487.3
Qu      22694 E=     -382.9313350698 steps=  865 RMS= 0.99028E-03 Markov E=    -398.8294031     t=    84490.9
Qu      22695 E=     -367.0735246946 steps=  785 RMS= 0.97075E-03 Markov E=    -398.8294031     t=    84494.1
Qu      22696 E=     -388.6845959421 steps=  493 RMS= 0.80028E-03 Markov E=    -398.8294031     t=    84495.8
Qu      22697 E=     -400.0487841387 steps=  513 RMS= 0.95285E-03 Markov E=    -398.8294031     t=    84497.6
Qu      22698 E=     -400.5063783305 steps=  692 RMS= 0.86718E-03 Markov E=    -400.0487841     t=    84500.4
Qu      22699 E=     -395.3735616569 steps=  754 RMS= 0.84794E-03 Markov E=    -400.5063783     t=    84503.5
Qu      22700 E=     -399.0207527325 steps=  629 RMS= 0.98003E-03 Markov E=    -400.5063783     t=    84505.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      22701 E=     -393.9931412741 steps=  737 RMS= 0.98926E-03 Markov E=    -400.5063783     t=    84508.9
Qu      22702 E=     -393.5997764578 steps=  689 RMS= 0.90079E-03 Markov E=    -400.5063783     t=    84511.6
Qu      22703 E=     -379.5001134270 steps=  837 RMS= 0.98759E-03 Markov E=    -400.5063783     t=    84515.1
Qu      22704 E=     -399.4051664542 steps=  511 RMS= 0.97893E-03 Markov E=    -400.5063783     t=    84516.8
Qu      22705 E=     -395.4766005313 steps=  692 RMS= 0.98122E-03 Markov E=    -399.4051665     t=    84519.6
Qu      22706 E=     -393.2277550704 steps=  552 RMS= 0.79367E-03 Markov E=    -395.4766005     t=    84521.5
Qu      22707 E=     -396.2737084364 steps=  621 RMS= 0.86214E-03 Markov E=    -395.4766005     t=    84523.9
Qu      22708 E=     -385.6694321530 steps=  798 RMS= 0.97823E-03 Markov E=    -396.2737084     t=    84527.1
Qu      22709 E=     -384.7043456970 steps=  667 RMS= 0.96138E-03 Markov E=    -396.2737084     t=    84529.7
Qu      22710 E=     -396.0857303965 steps=  883 RMS= 0.83622E-03 Markov E=    -396.2737084     t=    84533.4
Qu      22711 E=     -394.9968654092 steps=  416 RMS= 0.61479E-03 Markov E=    -396.0857304     t=    84534.7
Qu      22712 E=     -394.1482577423 steps=  519 RMS= 0.77311E-03 Markov E=    -396.0857304     t=    84536.5
Qu      22713 E=     -387.5097512198 steps=  608 RMS= 0.77988E-03 Markov E=    -394.1482577     t=    84538.7
Qu      22714 E=     -394.1482051866 steps=  395 RMS= 0.87071E-03 Markov E=    -394.1482577     t=    84539.8
Qu      22715 E=     -396.3711448192 steps=  432 RMS= 0.61633E-03 Markov E=    -394.1482052     t=    84541.2
Qu      22716 E=     -396.3710930687 steps=  410 RMS= 0.93979E-03 Markov E=    -396.3711448     t=    84542.4
Qu      22717 E=     -386.0575643947 steps=  809 RMS= 0.95676E-03 Markov E=    -396.3710931     t=    84545.8
Qu      22718 E=     -390.1098194034 steps=  622 RMS= 0.88532E-03 Markov E=    -396.3710931     t=    84548.1
Qu      22719 E=     -396.3711533813 steps=  588 RMS= 0.53870E-03 Markov E=    -396.3710931     t=    84550.3
Qu      22720 E=     -391.8072012895 steps=  678 RMS= 0.86030E-03 Markov E=    -396.3711534     t=    84553.0
Qu      22721 E=     -393.4817676876 steps=  491 RMS= 0.78995E-03 Markov E=    -396.3711534     t=    84554.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22722  did not converge
Qu      22722 E=     -396.2215270959 steps=  992 RMS= 0.33252E-02 Markov E=    -396.3711534     t=    84559.1
Qu      22723 E=     -384.2738670244 steps=  913 RMS= 0.95668E-03 Markov E=    -396.2215271     t=    84562.9
WARNING - Quench   22724  did not converge
Qu      22724 E=  1063066.4635338640 steps=10000 RMS= 0.82112E-01 Markov E=    -396.2215271     t=    84615.5
Qu      22725 E=     -395.8136106796 steps=  634 RMS= 0.81490E-03 Markov E=    -396.2215271     t=    84617.8
Qu      22726 E=     -384.2967764490 steps=  487 RMS= 0.79194E-03 Markov E=    -395.8136107     t=    84619.4
Qu      22727 E=     -395.3304405682 steps=  720 RMS= 0.86326E-03 Markov E=    -395.8136107     t=    84622.3
Qu      22728 E=     -390.6278185105 steps=  550 RMS= 0.79889E-03 Markov E=    -395.3304406     t=    84624.3
Qu      22729 E=     -398.1919483084 steps=  781 RMS= 0.72655E-03 Markov E=    -395.3304406     t=    84627.5
Qu      22730 E=     -385.9001599997 steps=  710 RMS= 0.79009E-03 Markov E=    -398.1919483     t=    84630.3
Qu      22731 E=     -391.1533320142 steps=  763 RMS= 0.75064E-03 Markov E=    -398.1919483     t=    84633.6
Qu      22732 E=     -394.6844914720 steps=  462 RMS= 0.70993E-03 Markov E=    -398.1919483     t=    84635.5
Qu      22733 E=     -393.2393191484 steps=  371 RMS= 0.90974E-03 Markov E=    -398.1919483     t=    84636.9
Qu      22734 E=     -387.2172584884 steps= 1058 RMS= 0.86048E-03 Markov E=    -398.1919483     t=    84641.6
Qu      22735 E=     -394.5270019584 steps=  805 RMS= 0.85218E-03 Markov E=    -398.1919483     t=    84645.2
Qu      22736 E=     -398.5383382305 steps=  484 RMS= 0.78723E-03 Markov E=    -398.1919483     t=    84647.5
Qu      22737 E=     -398.5381453922 steps=  471 RMS= 0.75574E-03 Markov E=    -398.5383382     t=    84649.5
Qu      22738 E=     -398.5381454760 steps=  403 RMS= 0.72462E-03 Markov E=    -398.5381454     t=    84651.0
Qu      22739 E=     -397.7149335917 steps=  629 RMS= 0.85154E-03 Markov E=    -398.5381455     t=    84653.6
Qu      22740 E=     -391.5151821473 steps=  500 RMS= 0.93624E-03 Markov E=    -398.5381455     t=    84655.6
Qu      22741 E=     -398.5381489187 steps=  411 RMS= 0.89911E-03 Markov E=    -398.5381455     t=    84657.1
Qu      22742 E=     -391.7416661198 steps=  738 RMS= 0.86490E-03 Markov E=    -398.5381489     t=    84660.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22743  did not converge
Qu      22743 E=   554739.6891970519 steps= 8524 RMS= 0.62781E-02 Markov E=    -398.5381489     t=    84706.8
Qu      22744 E=     -394.5468385514 steps=  597 RMS= 0.83098E-03 Markov E=    -398.5381489     t=    84709.0
Qu      22745 E=     -393.5113828498 steps=  462 RMS= 0.93054E-03 Markov E=    -398.5381489     t=    84710.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22746  did not converge
Qu      22746 E=     -381.7637712666 steps=  984 RMS= 0.56374E-01 Markov E=    -398.5381489     t=    84714.8
Qu      22747 E=     -395.5115180611 steps=  701 RMS= 0.84166E-03 Markov E=    -398.5381489     t=    84717.5
Qu      22748 E=     2099.8631936447 steps=  852 RMS= 0.95282E-03 Markov E=    -395.5115181     t=    84721.1
Qu      22749 E=     -395.9130612617 steps=  957 RMS= 0.90063E-03 Markov E=    -395.5115181     t=    84725.2
Qu      22750 E=     -389.8676776813 steps=  509 RMS= 0.88150E-03 Markov E=    -395.9130613     t=    84727.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      22751 E=     -395.9485158379 steps=  542 RMS= 0.85855E-03 Markov E=    -395.9130613     t=    84729.0
Qu      22752 E=     -388.5575247658 steps=  723 RMS= 0.66124E-03 Markov E=    -395.9485158     t=    84731.8
Qu      22753 E=     -387.8927941046 steps=  639 RMS= 0.69118E-03 Markov E=    -395.9485158     t=    84734.3
Qu      22754 E=     -395.0555997233 steps=  480 RMS= 0.97633E-03 Markov E=    -395.9485158     t=    84735.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22755  did not converge
Qu      22755 E=     -383.7447778666 steps=  989 RMS= 0.22580     Markov E=    -395.0555997     t=    84740.4
Qu      22756 E=     -393.1522112698 steps=  404 RMS= 0.97788E-03 Markov E=    -395.0555997     t=    84741.7
Qu      22757 E=     -394.3182849969 steps=  710 RMS= 0.95467E-03 Markov E=    -395.0555997     t=    84744.6
WARNING - Quench   22758  did not converge
Qu      22758 E=   602141.0702424897 steps=10000 RMS=  4.3882     Markov E=    -395.0555997     t=    84798.4
Qu      22759 E=     -378.5574570709 steps=  821 RMS= 0.72690E-03 Markov E=    -395.0555997     t=    84801.8
Qu      22760 E=     -381.8711034331 steps=  771 RMS= 0.97387E-03 Markov E=    -395.0555997     t=    84804.7
Qu      22761 E=     -387.8147707328 steps=  691 RMS= 0.91123E-03 Markov E=    -395.0555997     t=    84807.4
Qu      22762 E=     3265.5872042877 steps=  754 RMS= 0.99361E-03 Markov E=    -395.0555997     t=    84810.4
Qu      22763 E=     -381.7400415648 steps=  672 RMS= 0.83541E-03 Markov E=    -395.0555997     t=    84813.0
Qu      22764 E=     -385.6227283092 steps=  721 RMS= 0.87442E-03 Markov E=    -395.0555997     t=    84815.9
Qu      22765 E=     -396.6906971857 steps=  964 RMS= 0.97494E-03 Markov E=    -395.0555997     t=    84820.0
Qu      22766 E=     -389.2346892062 steps=  759 RMS= 0.80308E-03 Markov E=    -396.6906972     t=    84822.9
Qu      22767 E=     -382.7155589734 steps= 1101 RMS= 0.90679E-03 Markov E=    -396.6906972     t=    84827.6
Qu      22768 E=     -398.0853727626 steps=  503 RMS= 0.75743E-03 Markov E=    -396.6906972     t=    84829.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22769  did not converge
Qu      22769 E=   600938.6564811170 steps= 8514 RMS= 0.27966E-02 Markov E=    -398.0853728     t=    84876.2
Qu      22770 E=     -400.0073077875 steps=  669 RMS= 0.76042E-03 Markov E=    -398.0853728     t=    84878.8
Qu      22771 E=     -391.2605441620 steps=  678 RMS= 0.94888E-03 Markov E=    -400.0073078     t=    84881.5
Qu      22772 E=     -388.8300070595 steps=  492 RMS= 0.97206E-03 Markov E=    -400.0073078     t=    84883.1
Qu      22773 E=     -398.0853942089 steps=  785 RMS= 0.73421E-03 Markov E=    -400.0073078     t=    84886.4
Qu      22774 E=     -398.0853837243 steps=  398 RMS= 0.85032E-03 Markov E=    -398.0853942     t=    84887.6
Qu      22775 E=     -390.9062785333 steps=  730 RMS= 0.87578E-03 Markov E=    -398.0853837     t=    84890.5
Qu      22776 E=     -389.6034975692 steps=  506 RMS= 0.96461E-03 Markov E=    -398.0853837     t=    84892.3
Qu      22777 E=     -400.0076319552 steps=  668 RMS= 0.58871E-03 Markov E=    -398.0853837     t=    84895.0
Qu      22778 E=     -398.0853785721 steps=  603 RMS= 0.83917E-03 Markov E=    -400.0076320     t=    84897.2
Qu      22779 E=     -382.8054284381 steps=  499 RMS= 0.93850E-03 Markov E=    -400.0076320     t=    84898.9
Qu      22780 E=     -391.8959115650 steps=  471 RMS= 0.95968E-03 Markov E=    -400.0076320     t=    84900.4
Qu      22781 E=     -398.0853546679 steps=  606 RMS= 0.85830E-03 Markov E=    -400.0076320     t=    84902.7
Qu      22782 E=     -398.0853640631 steps=  405 RMS= 0.97312E-03 Markov E=    -398.0853547     t=    84904.0
Qu      22783 E=     -391.2219679756 steps=  841 RMS= 0.97167E-03 Markov E=    -398.0853641     t=    84907.5
Qu      22784 E=     -400.0076395386 steps=  663 RMS= 0.71692E-03 Markov E=    -398.0853641     t=    84910.2
Qu      22785 E=     -395.3347679744 steps=  693 RMS= 0.99583E-03 Markov E=    -400.0076395     t=    84912.9
Qu      22786 E=     -394.0499068301 steps=  559 RMS= 0.91660E-03 Markov E=    -400.0076395     t=    84914.9
Qu      22787 E=     -400.0075973886 steps=  514 RMS= 0.99510E-03 Markov E=    -400.0076395     t=    84916.8
Qu      22788 E=     -393.9191134069 steps=  478 RMS= 0.87893E-03 Markov E=    -400.0075974     t=    84918.4
Qu      22789 E=     -381.7400016108 steps=  839 RMS= 0.67373E-03 Markov E=    -400.0075974     t=    84921.8
Qu      22790 E=     -381.2925139391 steps=  765 RMS= 0.74621E-03 Markov E=    -400.0075974     t=    84924.8
Qu      22791 E=     -400.0076154223 steps=  478 RMS= 0.97279E-03 Markov E=    -400.0075974     t=    84926.4
Qu      22792 E=     -377.4100790295 steps=  782 RMS= 0.95525E-03 Markov E=    -400.0076154     t=    84929.6
Qu      22793 E=     -400.0076320425 steps=  697 RMS= 0.82212E-03 Markov E=    -400.0076154     t=    84932.3
Qu      22794 E=     -366.5108261779 steps=  690 RMS= 0.99477E-03 Markov E=    -400.0076320     t=    84935.1
Qu      22795 E=     -396.8556137143 steps=  450 RMS= 0.99057E-03 Markov E=    -400.0076320     t=    84936.5
Qu      22796 E=     2095.4070546612 steps=  615 RMS= 0.96702E-03 Markov E=    -400.0076320     t=    84938.9
Qu      22797 E=     -400.0076116784 steps=  329 RMS= 0.73903E-03 Markov E=    -400.0076320     t=    84939.8
Qu      22798 E=     -400.0076152618 steps=  442 RMS= 0.76153E-03 Markov E=    -400.0076117     t=    84941.2
Qu      22799 E=     -400.0076240085 steps=  481 RMS= 0.87306E-03 Markov E=    -400.0076153     t=    84942.9
Qu      22800 E=     -396.9168697578 steps=  695 RMS= 0.76118E-03 Markov E=    -400.0076240     t=    84945.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      22801 E=     -385.7493031184 steps=  821 RMS= 0.93438E-03 Markov E=    -400.0076240     t=    84949.2
Qu      22802 E=     -392.4536253552 steps=  774 RMS= 0.35839E-03 Markov E=    -400.0076240     t=    84952.3
Qu      22803 E=     -400.0076144032 steps=  466 RMS= 0.89872E-03 Markov E=    -400.0076240     t=    84953.9
Qu      22804 E=     -394.6542743566 steps=  833 RMS= 0.55915E-03 Markov E=    -400.0076144     t=    84957.4
Qu      22805 E=     -398.0853418064 steps=  479 RMS= 0.89770E-03 Markov E=    -400.0076144     t=    84959.0
Qu      22806 E=     -390.1490618731 steps=  738 RMS= 0.98703E-03 Markov E=    -400.0076144     t=    84962.0
Qu      22807 E=     -396.6622819706 steps=  808 RMS= 0.86198E-03 Markov E=    -400.0076144     t=    84965.4
Qu      22808 E=     -400.0076225544 steps=  414 RMS= 0.94432E-03 Markov E=    -400.0076144     t=    84966.7
Qu      22809 E=     -393.4847566863 steps=  913 RMS= 0.75379E-03 Markov E=    -400.0076226     t=    84970.6
Qu      22810 E=     -396.8737964482 steps=  793 RMS= 0.58753E-03 Markov E=    -400.0076226     t=    84973.8
Qu      22811 E=     -395.4187807874 steps=  805 RMS= 0.97556E-03 Markov E=    -400.0076226     t=    84977.2
Qu      22812 E=     -400.0076361427 steps=  427 RMS= 0.88821E-03 Markov E=    -400.0076226     t=    84978.6
Qu      22813 E=     -391.3662696227 steps=  687 RMS= 0.84406E-03 Markov E=    -400.0076361     t=    84981.2
Qu      22814 E=     -393.6150667014 steps=  694 RMS= 0.75777E-03 Markov E=    -400.0076361     t=    84984.0
Qu      22815 E=     -382.8718742858 steps=  714 RMS= 0.96397E-03 Markov E=    -400.0076361     t=    84986.9
Qu      22816 E=     -392.1671345942 steps=  437 RMS= 0.89087E-03 Markov E=    -400.0076361     t=    84988.3
Qu      22817 E=     -371.2222950799 steps=  984 RMS= 0.66689E-03 Markov E=    -400.0076361     t=    84992.5
Qu      22818 E=     -398.2322163294 steps=  521 RMS= 0.95472E-03 Markov E=    -400.0076361     t=    84994.3
Qu      22819 E=     -381.1626371422 steps=  529 RMS= 0.88026E-03 Markov E=    -400.0076361     t=    84996.2
Qu      22820 E=     -393.4446910917 steps=  392 RMS= 0.97256E-03 Markov E=    -400.0076361     t=    84997.4
Qu      22821 E=     -400.0076154435 steps=  450 RMS= 0.94936E-03 Markov E=    -400.0076361     t=    84998.8
Qu      22822 E=     -357.5624541260 steps=  830 RMS= 0.92913E-03 Markov E=    -400.0076154     t=    85002.3
Qu      22823 E=     -385.9738079822 steps=  572 RMS= 0.91245E-03 Markov E=    -400.0076154     t=    85004.4
Qu      22824 E=     -367.9860563585 steps=  674 RMS= 0.92867E-03 Markov E=    -400.0076154     t=    85007.1
Qu      22825 E=     -370.0033760888 steps=  607 RMS= 0.95893E-03 Markov E=    -400.0076154     t=    85009.3
Qu      22826 E=     -398.3061173478 steps=  487 RMS= 0.99783E-03 Markov E=    -400.0076154     t=    85010.9
Qu      22827 E=     -400.0076236065 steps=  491 RMS= 0.96541E-03 Markov E=    -400.0076154     t=    85012.6
Qu      22828 E=     -397.4030464621 steps=  923 RMS= 0.49014E-03 Markov E=    -400.0076236     t=    85016.5
Qu      22829 E=     -400.0076150872 steps=  410 RMS= 0.88369E-03 Markov E=    -400.0076236     t=    85017.8
Qu      22830 E=     -400.0076269150 steps=  633 RMS= 0.92994E-03 Markov E=    -400.0076151     t=    85020.3
Qu      22831 E=     -383.0792958944 steps=  587 RMS= 0.82352E-03 Markov E=    -400.0076269     t=    85022.4
Qu      22832 E=     -377.4440888465 steps=  712 RMS= 0.96313E-03 Markov E=    -400.0076269     t=    85025.1
Qu      22833 E=     -390.8050247296 steps=  465 RMS= 0.97987E-03 Markov E=    -400.0076269     t=    85026.6
Qu      22834 E=     -398.9184700816 steps=  479 RMS= 0.87655E-03 Markov E=    -400.0076269     t=    85028.2
Qu      22835 E=     -393.2360890508 steps=  600 RMS= 0.95058E-03 Markov E=    -398.9184701     t=    85030.5
Qu      22836 E=     -388.4955782404 steps=  486 RMS= 0.82892E-03 Markov E=    -398.9184701     t=    85032.1
Qu      22837 E=     -384.3210318419 steps=  747 RMS= 0.89554E-03 Markov E=    -398.9184701     t=    85035.1
Qu      22838 E=     -395.2303115593 steps=  662 RMS= 0.77440E-03 Markov E=    -398.9184701     t=    85037.7
Qu      22839 E=     -386.9172670556 steps=  729 RMS= 0.86497E-03 Markov E=    -398.9184701     t=    85040.6
Qu      22840 E=     -373.9646926306 steps=  787 RMS= 0.81293E-03 Markov E=    -398.9184701     t=    85043.8
Qu      22841 E=     -390.1305810292 steps=  513 RMS= 0.96363E-03 Markov E=    -398.9184701     t=    85045.5
Qu      22842 E=     -392.1304460340 steps=  639 RMS= 0.86366E-03 Markov E=    -398.9184701     t=    85048.0
Qu      22843 E=     -398.9184373758 steps=  492 RMS= 0.69809E-03 Markov E=    -398.9184701     t=    85049.6
Qu      22844 E=     -398.9184183349 steps=  647 RMS= 0.98548E-03 Markov E=    -398.9184374     t=    85052.2
Qu      22845 E=     -393.5040504189 steps=  734 RMS= 0.77594E-03 Markov E=    -398.9184183     t=    85055.1
Qu      22846 E=     -392.1282333324 steps=  612 RMS= 0.97293E-03 Markov E=    -398.9184183     t=    85057.4
Qu      22847 E=     -393.9080080758 steps=  495 RMS= 0.88505E-03 Markov E=    -398.9184183     t=    85059.1
Qu      22848 E=     -385.3094298298 steps=  877 RMS= 0.70687E-03 Markov E=    -398.9184183     t=    85062.5
Qu      22849 E=     -387.4960012210 steps=  831 RMS= 0.90037E-03 Markov E=    -398.9184183     t=    85066.0
Qu      22850 E=     -394.8971113465 steps=  730 RMS= 0.78888E-03 Markov E=    -398.9184183     t=    85068.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      22851 E=     -376.4504383418 steps=  948 RMS= 0.91140E-03 Markov E=    -398.9184183     t=    85072.9
Qu      22852 E=     2096.2137203565 steps=  881 RMS= 0.80187E-03 Markov E=    -398.9184183     t=    85076.5
Qu      22853 E=     -391.4823567994 steps=  868 RMS= 0.94703E-03 Markov E=    -398.9184183     t=    85080.1
Qu      22854 E=     -385.1574123884 steps=  846 RMS= 0.87029E-03 Markov E=    -398.9184183     t=    85083.6
Qu      22855 E=     -398.9188786722 steps=  669 RMS= 0.81558E-03 Markov E=    -398.9184183     t=    85086.2
Qu      22856 E=     -379.4046152481 steps=  831 RMS= 0.56222E-03 Markov E=    -398.9188787     t=    85089.6
WARNING - Quench   22857  did not converge
Qu      22857 E=   602656.4388893489 steps=10000 RMS= 0.87200E-01 Markov E=    -398.9188787     t=    85143.7
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      22858 E=     -398.9184525235 steps=  784 RMS= 0.89111E-03 Markov E=    -398.9188787     t=    85146.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22859  did not converge
Qu      22859 E=   602151.5658182910 steps= 7160 RMS= 0.33775E-02 Markov E=    -398.9184525     t=    85186.0
Qu      22860 E=     -398.9184578798 steps=  596 RMS= 0.98236E-03 Markov E=    -398.9184525     t=    85188.2
Qu      22861 E=     -397.9975074936 steps=  515 RMS= 0.92232E-03 Markov E=    -398.9184579     t=    85190.0
Qu      22862 E=     -386.9500219828 steps=  724 RMS= 0.95088E-03 Markov E=    -397.9975075     t=    85192.8
Qu      22863 E=     -389.0243271892 steps=  732 RMS= 0.79949E-03 Markov E=    -397.9975075     t=    85195.7
Qu      22864 E=     -385.1977176503 steps=  698 RMS= 0.86865E-03 Markov E=    -397.9975075     t=    85198.6
Qu      22865 E=     -394.6955765139 steps=  430 RMS= 0.98828E-03 Markov E=    -397.9975075     t=    85199.9
Qu      22866 E=     -395.3680841347 steps=  476 RMS= 0.82008E-03 Markov E=    -397.9975075     t=    85201.5
Qu      22867 E=     -391.1239342732 steps=  848 RMS= 0.90815E-03 Markov E=    -397.9975075     t=    85204.9
Qu      22868 E=     -396.5611786852 steps=  690 RMS= 0.99344E-03 Markov E=    -397.9975075     t=    85207.6
Qu      22869 E=     -397.9975283850 steps=  625 RMS= 0.96856E-03 Markov E=    -397.9975075     t=    85210.0
Qu      22870 E=     -373.6124027796 steps=  641 RMS= 0.88362E-03 Markov E=    -397.9975284     t=    85212.3
Qu      22871 E=     -397.9975331220 steps=  459 RMS= 0.88349E-03 Markov E=    -397.9975284     t=    85213.7
Qu      22872 E=     -397.9983408555 steps=  608 RMS= 0.82360E-03 Markov E=    -397.9975331     t=    85216.0
Qu      22873 E=     -392.4100565104 steps=  423 RMS= 0.79031E-03 Markov E=    -397.9983409     t=    85217.3
Qu      22874 E=     -399.3643639697 steps=  476 RMS= 0.95000E-03 Markov E=    -397.9983409     t=    85218.8
Qu      22875 E=     -396.6448337631 steps=  585 RMS= 0.88550E-03 Markov E=    -399.3643640     t=    85221.0
Qu      22876 E=     -381.2172922015 steps=  521 RMS= 0.91797E-03 Markov E=    -399.3643640     t=    85222.7
Qu      22877 E=     -399.3643739818 steps=  477 RMS= 0.78370E-03 Markov E=    -399.3643640     t=    85224.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22878  did not converge
Qu      22878 E=     -383.9790206399 steps=  989 RMS= 0.51594E-02 Markov E=    -399.3643740     t=    85228.5
Qu      22879 E=     -399.3643855508 steps=  567 RMS= 0.98130E-03 Markov E=    -399.3643740     t=    85230.6
Qu      22880 E=     -396.0678863344 steps=  591 RMS= 0.95933E-03 Markov E=    -399.3643856     t=    85232.9
Qu      22881 E=     -399.3643594553 steps=  462 RMS= 0.83231E-03 Markov E=    -399.3643856     t=    85234.4
Qu      22882 E=     -396.6993370023 steps=  663 RMS= 0.99524E-03 Markov E=    -399.3643595     t=    85237.0
Qu      22883 E=     -395.6605214798 steps=  412 RMS= 0.97458E-03 Markov E=    -399.3643595     t=    85238.2
Qu      22884 E=     -396.1942041939 steps=  731 RMS= 0.84646E-03 Markov E=    -399.3643595     t=    85241.2
Qu      22885 E=     -396.1941892593 steps=  481 RMS= 0.97448E-03 Markov E=    -396.1942042     t=    85242.8
Qu      22886 E=     -386.0165614261 steps= 1536 RMS= 0.78958E-03 Markov E=    -396.1941893     t=    85250.1
Qu      22887 E=     -395.1102650059 steps=  968 RMS= 0.74749E-03 Markov E=    -396.1941893     t=    85254.3
Qu      22888 E=   148928.4138589198 steps= 5392 RMS= 0.99029E-03 Markov E=    -395.1102650     t=    85282.8
Qu      22889 E=     -399.2691825969 steps=  612 RMS= 0.76135E-03 Markov E=    -395.1102650     t=    85285.1
Qu      22890 E=     -388.8057500270 steps=  753 RMS= 0.88473E-03 Markov E=    -399.2691826     t=    85288.2
Qu      22891 E=     -397.8073733144 steps=  563 RMS= 0.85423E-03 Markov E=    -399.2691826     t=    85290.2
Qu      22892 E=     -399.2692188284 steps=  545 RMS= 0.80677E-03 Markov E=    -399.2691826     t=    85292.2
Qu      22893 E=     -399.1248637194 steps=  606 RMS= 0.92524E-03 Markov E=    -399.2692188     t=    85294.4
Qu      22894 E=     -394.9712342732 steps=  938 RMS= 0.94459E-03 Markov E=    -399.1248637     t=    85298.4
Qu      22895 E=     2077.9862528104 steps=  616 RMS= 0.84933E-03 Markov E=    -399.1248637     t=    85300.7
Qu      22896 E=     -380.3883047039 steps=  719 RMS= 0.95795E-03 Markov E=    -399.1248637     t=    85303.5
Qu      22897 E=     -394.6413348843 steps=  813 RMS= 0.91456E-03 Markov E=    -399.1248637     t=    85306.8
Qu      22898 E=     -385.0910009239 steps=  780 RMS= 0.81815E-03 Markov E=    -399.1248637     t=    85309.9
Qu      22899 E=     -398.3462646623 steps=  580 RMS= 0.74663E-03 Markov E=    -399.1248637     t=    85312.0
Qu      22900 E=     -396.5787377540 steps=  555 RMS= 0.85728E-03 Markov E=    -399.1248637     t=    85314.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      22901 E=     -395.4344101556 steps=  421 RMS= 0.94905E-03 Markov E=    -399.1248637     t=    85315.4
Qu      22902 E=     -399.8843982471 steps=  646 RMS= 0.89622E-03 Markov E=    -399.1248637     t=    85317.9
Qu      22903 E=     -399.8842731738 steps=  433 RMS= 0.92236E-03 Markov E=    -399.8843982     t=    85319.2
Qu      22904 E=     -398.0628427270 steps=  482 RMS= 0.96819E-03 Markov E=    -399.8842732     t=    85320.8
Qu      22905 E=     2972.4840839538 steps=  747 RMS= 0.75246E-03 Markov E=    -399.8842732     t=    85323.8
Qu      22906 E=     -392.3378858582 steps=  496 RMS= 0.82499E-03 Markov E=    -399.8842732     t=    85325.4
Qu      22907 E=     -393.3530524594 steps=  675 RMS= 0.52587E-03 Markov E=    -399.8842732     t=    85328.0
Qu      22908 E=     -399.8843321387 steps=  463 RMS= 0.88847E-03 Markov E=    -399.8842732     t=    85329.5
Qu      22909 E=     -398.1285092932 steps=  801 RMS= 0.76511E-03 Markov E=    -399.8843321     t=    85332.8
Qu      22910 E=   403142.9037113081 steps= 8101 RMS= 0.98895E-03 Markov E=    -398.1285093     t=    85374.8
Qu      22911 E=     -391.9916323182 steps=  779 RMS= 0.88550E-03 Markov E=    -398.1285093     t=    85377.9
Qu      22912 E=     -384.8142210403 steps=  636 RMS= 0.96964E-03 Markov E=    -398.1285093     t=    85380.3
Qu      22913 E=     -394.8486386996 steps=  771 RMS= 0.92380E-03 Markov E=    -398.1285093     t=    85383.4
Qu      22914 E=     -390.4798968463 steps=  679 RMS= 0.88366E-03 Markov E=    -398.1285093     t=    85386.1
Qu      22915 E=     -396.8051295529 steps=  734 RMS= 0.54520E-03 Markov E=    -398.1285093     t=    85389.1
Qu      22916 E=     -398.1283222065 steps=  759 RMS= 0.99409E-03 Markov E=    -398.1285093     t=    85392.2
Qu      22917 E=     -389.2750421890 steps=  694 RMS= 0.64858E-03 Markov E=    -398.1283222     t=    85395.0
Qu      22918 E=     -375.8175553252 steps= 1052 RMS= 0.97720E-03 Markov E=    -398.1283222     t=    85399.6
Qu      22919 E=     -398.3924674610 steps=  607 RMS= 0.80646E-03 Markov E=    -398.1283222     t=    85401.9
Qu      22920 E=     -392.8782243599 steps=  647 RMS= 0.86356E-03 Markov E=    -398.3924675     t=    85404.3
Qu      22921 E=     -388.3804932620 steps=  715 RMS= 0.84944E-03 Markov E=    -398.3924675     t=    85407.1
Qu      22922 E=     -390.5369912458 steps=  696 RMS= 0.74175E-03 Markov E=    -398.3924675     t=    85409.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22923  did not converge
Qu      22923 E=     -396.7844178453 steps=  991 RMS=  16.207     Markov E=    -398.3924675     t=    85414.1
Qu      22924 E=     -370.8743218624 steps=  737 RMS= 0.81011E-03 Markov E=    -396.7844178     t=    85417.1
Qu      22925 E=     -390.5709130552 steps=  477 RMS= 0.75305E-03 Markov E=    -396.7844178     t=    85418.7
Qu      22926 E=     -391.3758328478 steps=  683 RMS= 0.79146E-03 Markov E=    -396.7844178     t=    85421.4
Qu      22927 E=     -397.0825678160 steps=  463 RMS= 0.90412E-03 Markov E=    -396.7844178     t=    85422.9
Qu      22928 E=     2101.6878292937 steps=  748 RMS= 0.94830E-03 Markov E=    -397.0825678     t=    85425.9
Qu      22929 E=     -396.8010787215 steps=  536 RMS= 0.78541E-03 Markov E=    -397.0825678     t=    85427.8
Qu      22930 E=     -391.8861459759 steps=  520 RMS= 0.99607E-03 Markov E=    -396.8010787     t=    85429.6
Qu      22931 E=     -393.5640497913 steps=  720 RMS= 0.76251E-03 Markov E=    -396.8010787     t=    85432.5
Qu      22932 E=     -374.0105964805 steps=  657 RMS= 0.98244E-03 Markov E=    -396.8010787     t=    85435.0
Qu      22933 E=     -394.4679435596 steps=  556 RMS= 0.91757E-03 Markov E=    -396.8010787     t=    85437.0
Qu      22934 E=     -394.2287986439 steps=  739 RMS= 0.77970E-03 Markov E=    -396.8010787     t=    85440.0
Qu      22935 E=     -395.6096556984 steps=  591 RMS= 0.99987E-03 Markov E=    -396.8010787     t=    85442.2
Qu      22936 E=     3322.7173968407 steps=  873 RMS= 0.79352E-03 Markov E=    -396.8010787     t=    85446.0
Qu      22937 E=     -389.8773799421 steps=  472 RMS= 0.91258E-03 Markov E=    -396.8010787     t=    85447.5
Qu      22938 E=     -395.0411278644 steps=  716 RMS= 0.91429E-03 Markov E=    -396.8010787     t=    85450.3
Qu      22939 E=     -397.0434506644 steps=  931 RMS= 0.87601E-03 Markov E=    -396.8010787     t=    85454.2
Qu      22940 E=     -388.7987243161 steps=  789 RMS= 0.99536E-03 Markov E=    -397.0434507     t=    85457.4
Qu      22941 E=     -387.4915988238 steps=  926 RMS= 0.65859E-03 Markov E=    -397.0434507     t=    85461.3
Qu      22942 E=     -392.5760023446 steps=  635 RMS= 0.86293E-03 Markov E=    -397.0434507     t=    85463.6
Qu      22943 E=     -382.2170111333 steps=  785 RMS= 0.96889E-03 Markov E=    -397.0434507     t=    85466.6
Qu      22944 E=     -396.9968930706 steps=  765 RMS= 0.69472E-03 Markov E=    -397.0434507     t=    85469.7
Qu      22945 E=     -396.9996787402 steps=  752 RMS= 0.98851E-03 Markov E=    -396.9968931     t=    85472.6
Qu      22946 E=     -389.1112449541 steps=  762 RMS= 0.76685E-03 Markov E=    -396.9996787     t=    85475.4
Qu      22947 E=     -396.9967874899 steps=  481 RMS= 0.88651E-03 Markov E=    -396.9996787     t=    85476.9
Qu      22948 E=     -390.0268921281 steps=  476 RMS= 0.84913E-03 Markov E=    -396.9967875     t=    85478.4
Qu      22949 E=     -394.3087463275 steps=  472 RMS= 0.91579E-03 Markov E=    -396.9967875     t=    85479.9
Qu      22950 E=     -396.9968808807 steps=  632 RMS= 0.89566E-03 Markov E=    -396.9967875     t=    85482.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      22951 E=     -392.1253783455 steps=  478 RMS= 0.79637E-03 Markov E=    -396.9968809     t=    85483.7
Qu      22952 E=     -397.8960587204 steps=  869 RMS= 0.98338E-03 Markov E=    -396.9968809     t=    85487.3
Qu      22953 E=     -396.9964592962 steps=  559 RMS= 0.89266E-03 Markov E=    -397.8960587     t=    85489.2
Qu      22954 E=     -373.7031721623 steps= 1041 RMS= 0.65179E-03 Markov E=    -396.9964593     t=    85493.8
Qu      22955 E=     -378.2339119486 steps=  825 RMS= 0.92138E-03 Markov E=    -396.9964593     t=    85496.9
Qu      22956 E=     -392.8944133220 steps=  688 RMS= 0.92865E-03 Markov E=    -396.9964593     t=    85499.5
Qu      22957 E=     -396.9988290912 steps=  738 RMS= 0.86055E-03 Markov E=    -396.9964593     t=    85502.4
Qu      22958 E=     -396.9968319227 steps=  488 RMS= 0.96798E-03 Markov E=    -396.9988291     t=    85503.9
Qu      22959 E=     -389.7650696919 steps=  757 RMS= 0.99874E-03 Markov E=    -396.9968319     t=    85506.9
Qu      22960 E=   146718.4460430867 steps= 4125 RMS= 0.81836E-03 Markov E=    -396.9968319     t=    85528.4
Qu      22961 E=     -396.9968297407 steps=  392 RMS= 0.88252E-03 Markov E=    -396.9968319     t=    85529.6
Qu      22962 E=     -397.6290120077 steps=  521 RMS= 0.77908E-03 Markov E=    -396.9968297     t=    85531.4
Qu      22963 E=     -381.9490754986 steps=  747 RMS= 0.91359E-03 Markov E=    -397.6290120     t=    85534.2
Qu      22964 E=     2082.7369772253 steps=  823 RMS= 0.93604E-03 Markov E=    -397.6290120     t=    85537.5
Qu      22965 E=     -401.4708964213 steps=  456 RMS= 0.82879E-03 Markov E=    -397.6290120     t=    85539.0
Qu      22966 E=     -401.2484176336 steps=  601 RMS= 0.73921E-03 Markov E=    -401.4708964     t=    85541.2
Qu      22967 E=     -395.5820457553 steps=  540 RMS= 0.85087E-03 Markov E=    -401.4708964     t=    85543.1
Qu      22968 E=     -404.7739528956 steps=  861 RMS= 0.82067E-03 Markov E=    -401.4708964     t=    85546.8
Qu      22969 E=     -404.7739812264 steps=  340 RMS= 0.91044E-03 Markov E=    -404.7739529     t=    85547.8
Qu      22970 E=     -404.7740270315 steps=  507 RMS= 0.82136E-03 Markov E=    -404.7739812     t=    85549.5
Qu      22971 E=     -401.8856675195 steps=  691 RMS= 0.75010E-03 Markov E=    -404.7740270     t=    85552.2
Qu      22972 E=     -398.6150195405 steps=  396 RMS= 0.84533E-03 Markov E=    -404.7740270     t=    85553.4
Qu      22973 E=     -404.7740057421 steps=  415 RMS= 0.98470E-03 Markov E=    -404.7740270     t=    85554.7
Qu      22974 E=     -394.9065984595 steps=  714 RMS= 0.93663E-03 Markov E=    -404.7740057     t=    85557.5
Qu      22975 E=     -385.4559917224 steps=  765 RMS= 0.89345E-03 Markov E=    -404.7740057     t=    85560.5
Qu      22976 E=     -397.3392587760 steps=  623 RMS= 0.83272E-03 Markov E=    -404.7740057     t=    85562.8
Qu      22977 E=     -404.7740056125 steps=  657 RMS= 0.84407E-03 Markov E=    -404.7740057     t=    85565.3
Qu      22978 E=     -404.7740250638 steps=  497 RMS= 0.66619E-03 Markov E=    -404.7740056     t=    85567.0
Qu      22979 E=     -399.6852713279 steps=  778 RMS= 0.95802E-03 Markov E=    -404.7740251     t=    85570.1
Qu      22980 E=     -395.3178963747 steps=  729 RMS= 0.83428E-03 Markov E=    -404.7740251     t=    85573.0
Qu      22981 E=     -398.2349834409 steps=  677 RMS= 0.94326E-03 Markov E=    -404.7740251     t=    85575.6
Qu      22982 E=     -396.8622088401 steps=  513 RMS= 0.90320E-03 Markov E=    -404.7740251     t=    85577.3
Qu      22983 E=     -401.1073326372 steps=  577 RMS= 0.99355E-03 Markov E=    -404.7740251     t=    85579.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22984  did not converge
Qu      22984 E=   406314.0775963775 steps= 6242 RMS= 0.64835E-02 Markov E=    -404.7740251     t=    85613.0
Qu      22985 E=     -399.1836633619 steps=  659 RMS= 0.80100E-03 Markov E=    -404.7740251     t=    85615.5
Qu      22986 E=     -400.6852895957 steps=  450 RMS= 0.99460E-03 Markov E=    -404.7740251     t=    85616.9
Qu      22987 E=     -404.7798578135 steps=  936 RMS= 0.56021E-03 Markov E=    -404.7740251     t=    85621.0
WARNING - Quench   22988  did not converge
Qu      22988 E=  1271696.0209370690 steps=10000 RMS=  5.4418     Markov E=    -404.7798578     t=    85675.5
Qu      22989 E=     -394.5278307896 steps=  878 RMS= 0.91545E-03 Markov E=    -404.7798578     t=    85679.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   22990  did not converge
Qu      22990 E=   557680.8317804593 steps= 5248 RMS= 0.41170E-02 Markov E=    -404.7798578     t=    85708.1
Qu      22991 E=     -404.7738569466 steps=  438 RMS= 0.97406E-03 Markov E=    -404.7798578     t=    85709.4
Qu      22992 E=     -392.4490617820 steps=  866 RMS= 0.72874E-03 Markov E=    -404.7738569     t=    85713.0
Qu      22993 E=     -379.4614208568 steps=  782 RMS= 0.91778E-03 Markov E=    -404.7738569     t=    85716.1
Qu      22994 E=     -403.0456282153 steps= 1201 RMS= 0.66175E-03 Markov E=    -404.7738569     t=    85721.4
Qu      22995 E=     -383.7932269881 steps= 1297 RMS= 0.80043E-03 Markov E=    -404.7738569     t=    85727.3
Qu      22996 E=     -402.8007099647 steps=  823 RMS= 0.62405E-03 Markov E=    -404.7738569     t=    85730.6
Qu      22997 E=     -387.0286918293 steps=  700 RMS= 0.82983E-03 Markov E=    -404.7738569     t=    85733.3
Qu      22998 E=     -392.5328696930 steps=  497 RMS= 0.94876E-03 Markov E=    -404.7738569     t=    85735.0
Qu      22999 E=     -392.0179247637 steps=  516 RMS= 0.75603E-03 Markov E=    -404.7738569     t=    85736.8
Qu      23000 E=     -386.3529348094 steps=  768 RMS= 0.96982E-03 Markov E=    -404.7738569     t=    85739.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      23001 E=     -394.0458267904 steps=  702 RMS= 0.98715E-03 Markov E=    -404.7738569     t=    85742.6
Qu      23002 E=     -404.7740156236 steps=  592 RMS= 0.68188E-03 Markov E=    -404.7738569     t=    85744.8
Qu      23003 E=     -401.7753676123 steps=  499 RMS= 0.95075E-03 Markov E=    -404.7740156     t=    85746.5
Qu      23004 E=     -389.4979755259 steps=  489 RMS= 0.95047E-03 Markov E=    -401.7753676     t=    85748.1
Qu      23005 E=     -399.4146359491 steps=  557 RMS= 0.97119E-03 Markov E=    -401.7753676     t=    85750.0
Qu      23006 E=     -401.7754347496 steps=  478 RMS= 0.93665E-03 Markov E=    -401.7753676     t=    85751.6
Qu      23007 E=     -396.8872415892 steps=  479 RMS= 0.93766E-03 Markov E=    -401.7754347     t=    85753.2
Qu      23008 E=     -400.8336251758 steps=  609 RMS= 0.93436E-03 Markov E=    -401.7754347     t=    85755.4
Qu      23009 E=     -398.6418695961 steps=  783 RMS= 0.55964E-03 Markov E=    -401.7754347     t=    85758.6
Qu      23010 E=     -391.2246432395 steps=  859 RMS= 0.49918E-03 Markov E=    -398.6418696     t=    85762.3
Qu      23011 E=     -367.5374293961 steps=  942 RMS= 0.63446E-03 Markov E=    -398.6418696     t=    85766.3
Qu      23012 E=     3275.7999125053 steps=  945 RMS= 0.86338E-03 Markov E=    -398.6418696     t=    85770.4
WARNING - Quench   23013  did not converge
Qu      23013 E=   947811.3853053609 steps=10000 RMS=  1.1388     Markov E=    -398.6418696     t=    85824.2
Qu      23014 E=     -398.0000950378 steps=  637 RMS= 0.53186E-03 Markov E=    -398.6418696     t=    85826.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23015  did not converge
Qu      23015 E=     -391.3930263192 steps=  988 RMS= 0.69315E-01 Markov E=    -398.0000950     t=    85831.0
Qu      23016 E=     -397.1529870547 steps=  769 RMS= 0.51098E-03 Markov E=    -398.0000950     t=    85834.1
Qu      23017 E=     -393.9955499984 steps=  412 RMS= 0.91264E-03 Markov E=    -397.1529871     t=    85835.3
Qu      23018 E=     -397.1377654098 steps=  601 RMS= 0.75090E-03 Markov E=    -397.1529871     t=    85837.6
Qu      23019 E=     -392.1242420044 steps=  816 RMS= 0.96630E-03 Markov E=    -397.1377654     t=    85840.9
Qu      23020 E=     -395.5816451109 steps=  681 RMS= 0.98712E-03 Markov E=    -397.1377654     t=    85843.6
Qu      23021 E=     -389.1792331306 steps=  737 RMS= 0.85814E-03 Markov E=    -397.1377654     t=    85846.6
Qu      23022 E=     -400.2781648980 steps=  607 RMS= 0.79676E-03 Markov E=    -397.1377654     t=    85848.8
Qu      23023 E=     -395.3287505555 steps=  567 RMS= 0.94263E-03 Markov E=    -400.2781649     t=    85850.9
Qu      23024 E=     -399.3626752514 steps=  579 RMS= 0.98043E-03 Markov E=    -400.2781649     t=    85853.0
Qu      23025 E=     -399.3626423980 steps=  741 RMS= 0.97306E-03 Markov E=    -399.3626753     t=    85856.0
Qu      23026 E=     -392.7840137560 steps=  680 RMS= 0.94018E-03 Markov E=    -399.3626424     t=    85858.6
Qu      23027 E=     -399.3747374421 steps=  762 RMS= 0.84815E-03 Markov E=    -399.3626424     t=    85861.8
Qu      23028 E=     -400.2897100535 steps=  691 RMS= 0.99162E-03 Markov E=    -399.3747374     t=    85864.4
Qu      23029 E=     -392.1256624750 steps=  627 RMS= 0.85094E-03 Markov E=    -400.2897101     t=    85866.7
Qu      23030 E=     -399.3626669271 steps=  732 RMS= 0.81164E-03 Markov E=    -400.2897101     t=    85869.6
Qu      23031 E=     -400.2781521447 steps=  332 RMS= 0.91672E-03 Markov E=    -400.2897101     t=    85870.5
Qu      23032 E=     -400.2430405783 steps=  737 RMS= 0.66926E-03 Markov E=    -400.2781521     t=    85873.4
Qu      23033 E=     -398.6232126749 steps=  516 RMS= 0.92936E-03 Markov E=    -400.2430406     t=    85875.2
Qu      23034 E=     -403.0482050818 steps=  586 RMS= 0.92086E-03 Markov E=    -400.2430406     t=    85877.3
Qu      23035 E=     -403.0456476353 steps=  419 RMS= 0.84630E-03 Markov E=    -403.0482051     t=    85878.6
Qu      23036 E=     -403.0298791838 steps=  608 RMS= 0.86280E-03 Markov E=    -403.0456476     t=    85880.8
Qu      23037 E=     -403.0456458702 steps=  413 RMS= 0.82870E-03 Markov E=    -403.0298792     t=    85882.0
Qu      23038 E=     -398.5892874003 steps=  451 RMS= 0.91596E-03 Markov E=    -403.0456459     t=    85883.4
Qu      23039 E=     -403.0456315181 steps=  648 RMS= 0.83479E-03 Markov E=    -403.0456459     t=    85885.9
Qu      23040 E=     -403.0456267700 steps=  422 RMS= 0.85074E-03 Markov E=    -403.0456315     t=    85887.2
Qu      23041 E=     -397.5148138698 steps=  430 RMS= 0.82355E-03 Markov E=    -403.0456268     t=    85888.5
Qu      23042 E=     -403.9523293289 steps=  635 RMS= 0.94763E-03 Markov E=    -403.0456268     t=    85890.9
Qu      23043 E=     -404.0422074376 steps=  792 RMS= 0.91264E-03 Markov E=    -403.9523293     t=    85894.2
Qu      23044 E=     -381.0393838871 steps=  927 RMS= 0.33733E-03 Markov E=    -404.0422074     t=    85898.0
Qu      23045 E=     -392.0372282731 steps=  399 RMS= 0.86984E-03 Markov E=    -404.0422074     t=    85899.2
Qu      23046 E=     -399.1837838278 steps=  761 RMS= 0.50974E-03 Markov E=    -404.0422074     t=    85902.3
Qu      23047 E=     -386.3304250205 steps=  657 RMS= 0.95607E-03 Markov E=    -404.0422074     t=    85904.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23048  did not converge
Qu      23048 E=   416702.8363995087 steps= 7044 RMS= 0.25961E-02 Markov E=    -404.0422074     t=    85943.8
Qu      23049 E=     -395.8568675363 steps= 1089 RMS= 0.77124E-03 Markov E=    -404.0422074     t=    85948.4
Qu      23050 E=     -399.6117318624 steps=  961 RMS= 0.85673E-03 Markov E=    -404.0422074     t=    85952.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      23051 E=     -393.9512390988 steps=  564 RMS= 0.92189E-03 Markov E=    -399.6117319     t=    85954.6
Qu      23052 E=     -393.7463185354 steps=  813 RMS= 0.57520E-03 Markov E=    -399.6117319     t=    85957.8
Qu      23053 E=     -382.6787150726 steps=  970 RMS= 0.83255E-03 Markov E=    -399.6117319     t=    85961.8
Qu      23054 E=     -399.6117368740 steps=  385 RMS= 0.91343E-03 Markov E=    -399.6117319     t=    85962.9
Qu      23055 E=     -392.2694396357 steps=  663 RMS= 0.75336E-03 Markov E=    -399.6117369     t=    85965.4
Qu      23056 E=     -389.6854984573 steps=  732 RMS= 0.98980E-03 Markov E=    -399.6117369     t=    85968.3
Qu      23057 E=     -397.6503641725 steps=  569 RMS= 0.89027E-03 Markov E=    -399.6117369     t=    85970.4
Qu      23058 E=     -392.1563349544 steps=  538 RMS= 0.95936E-03 Markov E=    -399.6117369     t=    85972.4
Qu      23059 E=     -403.3996588992 steps=  734 RMS= 0.97767E-03 Markov E=    -399.6117369     t=    85975.3
Qu      23060 E=     -399.1946479668 steps=  844 RMS= 0.85886E-03 Markov E=    -403.3996589     t=    85978.9
Qu      23061 E=     -403.3996064588 steps=  439 RMS= 0.99343E-03 Markov E=    -403.3996589     t=    85980.3
Qu      23062 E=     -403.3996751494 steps=  457 RMS= 0.90536E-03 Markov E=    -403.3996065     t=    85981.8
Qu      23063 E=     -403.3996677500 steps=  759 RMS= 0.82316E-03 Markov E=    -403.3996751     t=    85984.9
Qu      23064 E=     -400.5859940149 steps=  631 RMS= 0.87248E-03 Markov E=    -403.3996677     t=    85987.4
Qu      23065 E=     -392.9939571377 steps=  740 RMS= 0.75349E-03 Markov E=    -403.3996677     t=    85990.3
Qu      23066 E=     -398.3143126276 steps=  509 RMS= 0.78650E-03 Markov E=    -403.3996677     t=    85992.0
Qu      23067 E=     -398.0845208382 steps=  830 RMS= 0.86447E-03 Markov E=    -403.3996677     t=    85995.4
Qu      23068 E=     -392.2524926746 steps=  997 RMS= 0.99077E-03 Markov E=    -403.3996677     t=    85999.9
Qu      23069 E=     -399.6116735598 steps=  669 RMS= 0.93531E-03 Markov E=    -403.3996677     t=    86002.5
Qu      23070 E=     2765.4953619452 steps=  734 RMS= 0.86838E-03 Markov E=    -399.6116736     t=    86005.5
Qu      23071 E=     -403.4421866331 steps=  677 RMS= 0.83275E-03 Markov E=    -399.6116736     t=    86008.1
Qu      23072 E=     -393.9005315901 steps=  704 RMS= 0.91196E-03 Markov E=    -403.4421866     t=    86010.9
Qu      23073 E=     -393.9758892371 steps=  982 RMS= 0.74501E-03 Markov E=    -403.4421866     t=    86015.3
Qu      23074 E=     -399.6117385612 steps=  435 RMS= 0.68701E-03 Markov E=    -403.4421866     t=    86016.6
Qu      23075 E=     -387.2187264426 steps=  626 RMS= 0.92631E-03 Markov E=    -403.4421866     t=    86019.0
Qu      23076 E=     -403.3996547047 steps=  467 RMS= 0.91268E-03 Markov E=    -403.4421866     t=    86020.5
Qu      23077 E=     -397.6634431902 steps=  824 RMS= 0.84238E-03 Markov E=    -403.3996547     t=    86023.9
WARNING - Quench   23078  did not converge
Qu      23078 E=   602787.0586128621 steps=10000 RMS= 0.63387     Markov E=    -403.3996547     t=    86079.3
Qu      23079 E=     -403.4032406943 steps=  625 RMS= 0.88295E-03 Markov E=    -403.3996547     t=    86081.6
Qu      23080 E=     -396.7118919658 steps=  512 RMS= 0.85188E-03 Markov E=    -403.4032407     t=    86083.4
Qu      23081 E=     -399.4673449651 steps=  558 RMS= 0.94800E-03 Markov E=    -403.4032407     t=    86085.3
Qu      23082 E=     -397.0826715759 steps=  645 RMS= 0.76583E-03 Markov E=    -403.4032407     t=    86087.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23083  did not converge
Qu      23083 E=     -389.1881668804 steps=  995 RMS= 0.67716E-01 Markov E=    -403.4032407     t=    86092.3
Qu      23084 E=     -403.3996692538 steps=  451 RMS= 0.89864E-03 Markov E=    -403.4032407     t=    86093.7
Qu      23085 E=     -400.8452777382 steps=  624 RMS= 0.68041E-03 Markov E=    -403.3996693     t=    86096.1
Qu      23086 E=     -403.3996773212 steps=  530 RMS= 0.95638E-03 Markov E=    -403.3996693     t=    86097.9
Qu      23087 E=     2095.7683048163 steps= 1003 RMS= 0.65317E-03 Markov E=    -403.3996773     t=    86102.3
Qu      23088 E=     -397.6501460610 steps=  631 RMS= 0.97809E-03 Markov E=    -403.3996773     t=    86104.7
Qu      23089 E=     -400.5860001603 steps=  567 RMS= 0.82852E-03 Markov E=    -403.3996773     t=    86106.7
Qu      23090 E=     -397.4648002883 steps=  566 RMS= 0.99698E-03 Markov E=    -403.3996773     t=    86108.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23091  did not converge
Qu      23091 E=   564154.0949107542 steps= 6257 RMS= 0.79529E-02 Markov E=    -403.3996773     t=    86143.1
Qu      23092 E=     -389.5632847786 steps=  987 RMS= 0.83646E-03 Markov E=    -403.3996773     t=    86147.2
Qu      23093 E=     -397.7489173637 steps=  627 RMS= 0.87825E-03 Markov E=    -403.3996773     t=    86149.6
Qu      23094 E=     -394.2424070869 steps=  793 RMS= 0.85291E-03 Markov E=    -403.3996773     t=    86152.9
Qu      23095 E=     -398.5112986658 steps=  904 RMS= 0.97890E-03 Markov E=    -403.3996773     t=    86156.8
Qu      23096 E=     -403.3996436417 steps=  455 RMS= 0.99835E-03 Markov E=    -403.3996773     t=    86158.2
Qu      23097 E=     -403.3996551774 steps=  610 RMS= 0.89942E-03 Markov E=    -403.3996436     t=    86160.5
Qu      23098 E=     -397.4868860510 steps=  854 RMS= 0.69748E-03 Markov E=    -403.3996552     t=    86164.2
Qu      23099 E=     -391.8462691686 steps=  932 RMS= 0.83063E-03 Markov E=    -403.3996552     t=    86168.2
Qu      23100 E=     -388.5029998929 steps=  812 RMS= 0.94469E-03 Markov E=    -403.3996552     t=    86171.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      23101 E=     -389.4863734494 steps=  665 RMS= 0.98754E-03 Markov E=    -403.3996552     t=    86174.1
Qu      23102 E=     -400.8952454050 steps=  555 RMS= 0.80482E-03 Markov E=    -403.3996552     t=    86176.1
Qu      23103 E=     -403.2296742228 steps=  494 RMS= 0.90245E-03 Markov E=    -400.8952454     t=    86177.8
Qu      23104 E=     -400.8952788047 steps=  485 RMS= 0.88585E-03 Markov E=    -403.2296742     t=    86179.4
Qu      23105 E=     -397.6690009651 steps=  426 RMS= 0.91286E-03 Markov E=    -403.2296742     t=    86180.8
Qu      23106 E=     -396.3955975662 steps=  416 RMS= 0.99209E-03 Markov E=    -403.2296742     t=    86182.0
Qu      23107 E=     -399.4959830346 steps=  562 RMS= 0.97161E-03 Markov E=    -403.2296742     t=    86184.1
Qu      23108 E=     -400.8952733495 steps=  480 RMS= 0.89684E-03 Markov E=    -403.2296742     t=    86185.7
Qu      23109 E=     -397.8231957909 steps=  524 RMS= 0.89800E-03 Markov E=    -403.2296742     t=    86187.5
Qu      23110 E=     -403.2296860487 steps=  570 RMS= 0.74105E-03 Markov E=    -403.2296742     t=    86189.6
Qu      23111 E=     -378.5223300916 steps=  798 RMS= 0.75655E-03 Markov E=    -403.2296860     t=    86192.9
Qu      23112 E=     -394.6381357297 steps= 1082 RMS= 0.43420E-03 Markov E=    -403.2296860     t=    86197.6
Qu      23113 E=     -394.2399905921 steps=  517 RMS= 0.80073E-03 Markov E=    -403.2296860     t=    86199.4
Qu      23114 E=     -394.3710427887 steps=  648 RMS= 0.69997E-03 Markov E=    -403.2296860     t=    86201.9
Qu      23115 E=     -396.0567636730 steps=  739 RMS= 0.95863E-03 Markov E=    -403.2296860     t=    86204.9
Qu      23116 E=     -389.8178659658 steps=  514 RMS= 0.90978E-03 Markov E=    -403.2296860     t=    86206.6
Qu      23117 E=     -395.8882911012 steps=  832 RMS= 0.96761E-03 Markov E=    -403.2296860     t=    86210.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23118  did not converge
Qu      23118 E=   602802.9448031400 steps= 7243 RMS= 0.13710E-01 Markov E=    -403.2296860     t=    86249.9
Qu      23119 E=     -386.9185934737 steps=  820 RMS= 0.58443E-03 Markov E=    -403.2296860     t=    86253.2
Qu      23120 E=     -400.1877324329 steps=  558 RMS= 0.95864E-03 Markov E=    -403.2296860     t=    86255.2
Qu      23121 E=     -397.2280947590 steps=  861 RMS= 0.91966E-03 Markov E=    -403.2296860     t=    86258.8
Qu      23122 E=     -393.5411234769 steps=  726 RMS= 0.95515E-03 Markov E=    -403.2296860     t=    86261.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23123  did not converge
Qu      23123 E=  1063059.9905794340 steps= 8055 RMS= 0.89686E-01 Markov E=    -403.2296860     t=    86305.9
Qu      23124 E=     -394.8321144194 steps=  464 RMS= 0.88928E-03 Markov E=    -403.2296860     t=    86307.4
Qu      23125 E=     -384.4739547445 steps=  804 RMS= 0.77127E-03 Markov E=    -403.2296860     t=    86310.5
Qu      23126 E=     -394.2781861124 steps=  711 RMS= 0.93717E-03 Markov E=    -403.2296860     t=    86313.4
Qu      23127 E=     -401.4413252035 steps=  785 RMS= 0.64562E-03 Markov E=    -403.2296860     t=    86316.6
Qu      23128 E=     4589.7515766517 steps=  983 RMS= 0.99823E-03 Markov E=    -401.4413252     t=    86320.7
Qu      23129 E=     -401.4412865554 steps=  611 RMS= 0.83584E-03 Markov E=    -401.4413252     t=    86322.9
Qu      23130 E=     -392.4764617409 steps=  517 RMS= 0.64538E-03 Markov E=    -401.4412866     t=    86324.7
Qu      23131 E=     -383.4183567220 steps=  408 RMS= 0.99238E-03 Markov E=    -401.4412866     t=    86325.9
Qu      23132 E=     2097.4185644130 steps=  845 RMS= 0.68509E-03 Markov E=    -401.4412866     t=    86329.4
Qu      23133 E=     -401.4412599970 steps=  342 RMS= 0.96336E-03 Markov E=    -401.4412866     t=    86330.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23134  did not converge
Qu      23134 E=  1063068.5074301920 steps= 9878 RMS= 0.28827E-01 Markov E=    -401.4412600     t=    86382.7
Qu      23135 E=     -393.5649739689 steps=  600 RMS= 0.92119E-03 Markov E=    -401.4412600     t=    86385.0
Qu      23136 E=     2981.9432734871 steps=  676 RMS= 0.93354E-03 Markov E=    -401.4412600     t=    86387.6
Qu      23137 E=     -397.0605079402 steps=  433 RMS= 0.91128E-03 Markov E=    -401.4412600     t=    86388.8
Qu      23138 E=     -393.0841577358 steps=  579 RMS= 0.99292E-03 Markov E=    -397.0605079     t=    86390.9
Qu      23139 E=     -393.9658153673 steps=  437 RMS= 0.88791E-03 Markov E=    -397.0605079     t=    86392.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23140  did not converge
Qu      23140 E=     -391.5522264402 steps=  980 RMS= 0.80875E-02 Markov E=    -397.0605079     t=    86396.5
Qu      23141 E=     -392.5182233646 steps=  552 RMS= 0.90222E-03 Markov E=    -397.0605079     t=    86398.3
Qu      23142 E=     -397.0604980482 steps=  740 RMS= 0.99940E-03 Markov E=    -397.0605079     t=    86400.7
Qu      23143 E=     -397.0605341927 steps=  506 RMS= 0.92982E-03 Markov E=    -397.0604980     t=    86402.1
Qu      23144 E=     -385.2866606844 steps=  447 RMS= 0.88442E-03 Markov E=    -397.0605342     t=    86403.4
Qu      23145 E=     -388.8350540257 steps=  965 RMS= 0.92637E-03 Markov E=    -397.0605342     t=    86406.7
Qu      23146 E=     -397.0622282977 steps=  603 RMS= 0.99734E-03 Markov E=    -397.0605342     t=    86408.5
Qu      23147 E=     -383.4844064709 steps=  690 RMS= 0.82000E-03 Markov E=    -397.0622283     t=    86410.7
Qu      23148 E=     -390.7605083112 steps=  734 RMS= 0.91849E-03 Markov E=    -397.0622283     t=    86413.0
Qu      23149 E=     -396.2436073827 steps=  566 RMS= 0.97647E-03 Markov E=    -397.0622283     t=    86414.7
Qu      23150 E=     -390.6475857630 steps=  493 RMS= 0.84362E-03 Markov E=    -397.0622283     t=    86416.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      23151 E=     -397.0605267476 steps=  376 RMS= 0.99767E-03 Markov E=    -397.0622283     t=    86417.0
Qu      23152 E=     -395.7735591900 steps=  496 RMS= 0.98144E-03 Markov E=    -397.0605267     t=    86418.4
Qu      23153 E=     -398.7922657031 steps=  773 RMS= 0.95068E-03 Markov E=    -397.0605267     t=    86421.0
Qu      23154 E=     -399.2096984747 steps=  488 RMS= 0.89507E-03 Markov E=    -398.7922657     t=    86422.3
Qu      23155 E=     -396.1594263732 steps=  514 RMS= 0.68931E-03 Markov E=    -399.2096985     t=    86423.8
Qu      23156 E=     -399.1921297148 steps=  443 RMS= 0.91759E-03 Markov E=    -399.2096985     t=    86425.0
Qu      23157 E=     -386.6255279283 steps=  856 RMS= 0.95960E-03 Markov E=    -399.1921297     t=    86427.8
Qu      23158 E=     -399.1921387359 steps=  432 RMS= 0.81806E-03 Markov E=    -399.1921297     t=    86428.9
Qu      23159 E=     -397.3892245350 steps=  443 RMS= 0.90956E-03 Markov E=    -399.1921387     t=    86430.1
Qu      23160 E=     -393.8946089728 steps=  817 RMS= 0.80918E-03 Markov E=    -397.3892245     t=    86432.8
Qu      23161 E=     -390.6570463754 steps=  547 RMS= 0.96636E-03 Markov E=    -393.8946090     t=    86434.3
Qu      23162 E=     -388.2926533188 steps=  584 RMS= 0.79936E-03 Markov E=    -393.8946090     t=    86436.1
Qu      23163 E=     -386.0528311655 steps=  525 RMS= 0.89435E-03 Markov E=    -393.8946090     t=    86437.6
Qu      23164 E=     -398.0792733551 steps=  852 RMS= 0.91477E-03 Markov E=    -393.8946090     t=    86440.5
Qu      23165 E=     -393.5121721742 steps=  711 RMS= 0.97722E-03 Markov E=    -398.0792734     t=    86442.8
Qu      23166 E=     -392.5629728435 steps=  686 RMS= 0.90618E-03 Markov E=    -393.5121722     t=    86445.1
Qu      23167 E=     -391.5372549328 steps= 1171 RMS= 0.89879E-03 Markov E=    -393.5121722     t=    86449.3
Qu      23168 E=     -393.5136680672 steps=  727 RMS= 0.92637E-03 Markov E=    -393.5121722     t=    86451.7
Qu      23169 E=     -389.3239293905 steps=  564 RMS= 0.94047E-03 Markov E=    -393.5136681     t=    86453.4
Qu      23170 E=     -393.5118719532 steps=  813 RMS= 0.99813E-03 Markov E=    -393.5136681     t=    86456.2
Qu      23171 E=     -394.4784021744 steps=  730 RMS= 0.97433E-03 Markov E=    -393.5118720     t=    86458.5
Qu      23172 E=     -390.7834369682 steps=  698 RMS= 0.85381E-03 Markov E=    -394.4784022     t=    86460.7
Qu      23173 E=     -398.0866905716 steps=  636 RMS= 0.79351E-03 Markov E=    -394.4784022     t=    86462.7
Qu      23174 E=     -396.1705464653 steps=  691 RMS= 0.84650E-03 Markov E=    -398.0866906     t=    86464.9
Qu      23175 E=     -397.3892706525 steps=  518 RMS= 0.91189E-03 Markov E=    -398.0866906     t=    86466.4
Qu      23176 E=     -398.0622516020 steps=  550 RMS= 0.93977E-03 Markov E=    -397.3892707     t=    86468.0
Qu      23177 E=     3305.2250030216 steps=  702 RMS= 0.95939E-03 Markov E=    -398.0622516     t=    86470.4
Qu      23178 E=     -396.0252892467 steps=  432 RMS= 0.94047E-03 Markov E=    -398.0622516     t=    86471.5
Qu      23179 E=     -385.5002076957 steps=  713 RMS= 0.77969E-03 Markov E=    -398.0622516     t=    86473.8
Qu      23180 E=     -394.8058597564 steps=  546 RMS= 0.95385E-03 Markov E=    -398.0622516     t=    86475.4
Qu      23181 E=     -394.5973633550 steps=  654 RMS= 0.95384E-03 Markov E=    -398.0622516     t=    86477.6
Qu      23182 E=     -398.0622017375 steps=  506 RMS= 0.96922E-03 Markov E=    -398.0622516     t=    86479.0
Qu      23183 E=     -399.2879542594 steps=  518 RMS= 0.94236E-03 Markov E=    -398.0622017     t=    86480.5
Qu      23184 E=     -399.1921119642 steps=  479 RMS= 0.83324E-03 Markov E=    -399.2879543     t=    86481.9
Qu      23185 E=     -399.1921401748 steps=  446 RMS= 0.81595E-03 Markov E=    -399.1921120     t=    86483.1
Qu      23186 E=     -387.0149139420 steps=  510 RMS= 0.94647E-03 Markov E=    -399.1921402     t=    86484.6
Qu      23187 E=     -399.2879628947 steps=  452 RMS= 0.77427E-03 Markov E=    -399.1921402     t=    86485.8
Qu      23188 E=     -396.1840284159 steps=  710 RMS= 0.75783E-03 Markov E=    -399.2879629     t=    86488.1
Qu      23189 E=     -399.1978385471 steps=  477 RMS= 0.92398E-03 Markov E=    -399.2879629     t=    86489.4
Qu      23190 E=     -396.1594518874 steps=  475 RMS= 0.76399E-03 Markov E=    -399.1978385     t=    86490.7
Qu      23191 E=     -399.1922158019 steps=  839 RMS= 0.85101E-03 Markov E=    -399.1978385     t=    86493.6
Qu      23192 E=     -396.1853030604 steps=  621 RMS= 0.92899E-03 Markov E=    -399.1922158     t=    86495.5
Qu      23193 E=     -394.0004922686 steps=  623 RMS= 0.92280E-03 Markov E=    -396.1853031     t=    86497.4
Qu      23194 E=     -394.0005987014 steps=  655 RMS= 0.84830E-03 Markov E=    -394.0004923     t=    86499.5
Qu      23195 E=     -394.0006648326 steps=  542 RMS= 0.98482E-03 Markov E=    -394.0005987     t=    86501.0
Qu      23196 E=     -390.1848439826 steps=  562 RMS= 0.52775E-03 Markov E=    -394.0006648     t=    86502.8
Qu      23197 E=     -399.2897068374 steps=  547 RMS= 0.82125E-03 Markov E=    -394.0006648     t=    86504.4
Qu      23198 E=     -398.5162277991 steps=  645 RMS= 0.87016E-03 Markov E=    -399.2897068     t=    86506.5
Qu      23199 E=     -387.4768210425 steps=  753 RMS= 0.76521E-03 Markov E=    -399.2897068     t=    86509.0
Qu      23200 E=     -398.6488894200 steps= 1255 RMS= 0.77699E-03 Markov E=    -399.2897068     t=    86513.5
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      23201 E=     -398.1950976395 steps=  689 RMS= 0.97361E-03 Markov E=    -398.6488894     t=    86515.8
WARNING - Quench   23202  did not converge
Qu      23202 E=   969432.2857919048 steps=10000 RMS=  4.4628     Markov E=    -398.6488894     t=    86556.1
Qu      23203 E=     -398.6488602408 steps=  479 RMS= 0.91576E-03 Markov E=    -398.6488894     t=    86557.5
Qu      23204 E=     -392.4167644145 steps=  777 RMS= 0.94722E-03 Markov E=    -398.6488602     t=    86560.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23205  did not converge
Qu      23205 E=  1672509.4625927520 steps= 6509 RMS= 0.19308E-01 Markov E=    -398.6488602     t=    86588.9
Qu      23206 E=     -394.6347516596 steps=  698 RMS= 0.79120E-03 Markov E=    -398.6488602     t=    86591.1
Qu      23207 E=     -398.6488188908 steps=  394 RMS= 0.74255E-03 Markov E=    -398.6488602     t=    86592.1
Qu      23208 E=     -384.2933834968 steps=  604 RMS= 0.79389E-03 Markov E=    -398.6488189     t=    86593.9
Qu      23209 E=     -393.7904577749 steps=  512 RMS= 0.79097E-03 Markov E=    -398.6488189     t=    86595.4
Qu      23210 E=     -392.4329158459 steps=  415 RMS= 0.84480E-03 Markov E=    -398.6488189     t=    86596.5
Qu      23211 E=     -391.0625952633 steps=  523 RMS= 0.83337E-03 Markov E=    -398.6488189     t=    86597.9
Qu      23212 E=     -399.1921401647 steps=  498 RMS= 0.99286E-03 Markov E=    -398.6488189     t=    86599.4
Qu      23213 E=     -396.1594053947 steps=  458 RMS= 0.85189E-03 Markov E=    -399.1921402     t=    86600.6
Qu      23214 E=     -389.9373326078 steps=  711 RMS= 0.88104E-03 Markov E=    -399.1921402     t=    86603.3
Qu      23215 E=     -395.9205230283 steps=  854 RMS= 0.93567E-03 Markov E=    -399.1921402     t=    86607.0
Qu      23216 E=     -397.3994781387 steps=  511 RMS= 0.98283E-03 Markov E=    -399.1921402     t=    86608.7
Qu      23217 E=     -392.5562568440 steps=  707 RMS= 0.99198E-03 Markov E=    -399.1921402     t=    86611.3
Qu      23218 E=     -399.2878134417 steps=  394 RMS= 0.84732E-03 Markov E=    -399.1921402     t=    86612.5
Qu      23219 E=     -398.4109978465 steps=  854 RMS= 0.79156E-03 Markov E=    -399.2878134     t=    86616.0
Qu      23220 E=     -399.2879544790 steps=  378 RMS= 0.94307E-03 Markov E=    -399.2878134     t=    86617.1
Qu      23221 E=     -396.1594338764 steps=  462 RMS= 0.93540E-03 Markov E=    -399.2879545     t=    86618.6
Qu      23222 E=     -396.1594025522 steps=  493 RMS= 0.76384E-03 Markov E=    -399.2879545     t=    86620.2
Qu      23223 E=     -397.3995084702 steps=  493 RMS= 0.80239E-03 Markov E=    -399.2879545     t=    86621.8
Qu      23224 E=     -397.3897218993 steps=  597 RMS= 0.97244E-03 Markov E=    -399.2879545     t=    86624.1
Qu      23225 E=     -398.6488612945 steps=  459 RMS= 0.87878E-03 Markov E=    -399.2879545     t=    86625.5
Qu      23226 E=     -393.7906252042 steps=  485 RMS= 0.96384E-03 Markov E=    -398.6488613     t=    86627.2
Qu      23227 E=     -398.6488695765 steps=  871 RMS= 0.82920E-03 Markov E=    -398.6488613     t=    86630.9
Qu      23228 E=     -383.3933421134 steps= 1123 RMS= 0.91787E-03 Markov E=    -398.6488696     t=    86635.9
Qu      23229 E=     -398.6488705248 steps=  565 RMS= 0.86904E-03 Markov E=    -398.6488696     t=    86637.9
Qu      23230 E=     3301.4504839820 steps=  674 RMS= 0.77773E-03 Markov E=    -398.6488705     t=    86640.6
Qu      23231 E=     -398.6745447695 steps=  571 RMS= 0.76517E-03 Markov E=    -398.6488705     t=    86642.6
Qu      23232 E=     -398.6488272114 steps=  458 RMS= 0.82913E-03 Markov E=    -398.6745448     t=    86644.0
Qu      23233 E=     -398.6488409598 steps=  547 RMS= 0.95325E-03 Markov E=    -398.6488272     t=    86645.9
Qu      23234 E=     -396.7516550671 steps=  494 RMS= 0.88575E-03 Markov E=    -398.6488410     t=    86647.5
Qu      23235 E=     -399.1920991305 steps=  399 RMS= 0.85357E-03 Markov E=    -398.6488410     t=    86648.6
Qu      23236 E=     -399.1978427589 steps=  496 RMS= 0.99036E-03 Markov E=    -399.1920991     t=    86650.3
Qu      23237 E=     -397.3892776683 steps=  554 RMS= 0.96372E-03 Markov E=    -399.1978428     t=    86652.2
Qu      23238 E=     -395.1853859865 steps=  847 RMS= 0.77553E-03 Markov E=    -399.1978428     t=    86655.7
Qu      23239 E=     -387.5066531057 steps=  767 RMS= 0.81069E-03 Markov E=    -399.1978428     t=    86658.7
Qu      23240 E=     -396.1593759177 steps=  666 RMS= 0.95220E-03 Markov E=    -399.1978428     t=    86661.3
Qu      23241 E=     -398.6488682985 steps=  504 RMS= 0.85206E-03 Markov E=    -396.1593759     t=    86662.9
Qu      23242 E=     -398.1951220449 steps=  717 RMS= 0.81980E-03 Markov E=    -398.6488683     t=    86665.7
Qu      23243 E=     -396.7389379491 steps=  533 RMS= 0.83625E-03 Markov E=    -398.6488683     t=    86667.6
Qu      23244 E=     -395.1462553834 steps=  570 RMS= 0.88855E-03 Markov E=    -398.6488683     t=    86669.5
Qu      23245 E=     -388.8466519586 steps= 1119 RMS= 0.99880E-03 Markov E=    -395.1462554     t=    86674.4
Qu      23246 E=     -395.9474508243 steps=  496 RMS= 0.99325E-03 Markov E=    -395.1462554     t=    86676.0
Qu      23247 E=     -391.7481836815 steps=  713 RMS= 0.91311E-03 Markov E=    -395.9474508     t=    86678.8
Qu      23248 E=     -395.9474686336 steps=  537 RMS= 0.91344E-03 Markov E=    -395.9474508     t=    86680.6
Qu      23249 E=     -394.6849404272 steps=  688 RMS= 0.97683E-03 Markov E=    -395.9474686     t=    86683.3
Qu      23250 E=     -386.0088364542 steps=  490 RMS= 0.84571E-03 Markov E=    -395.9474686     t=    86684.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      23251 E=     -383.3838350999 steps=  742 RMS= 0.51264E-03 Markov E=    -395.9474686     t=    86687.9
Qu      23252 E=     -392.5114819107 steps=  709 RMS= 0.76569E-03 Markov E=    -395.9474686     t=    86690.6
Qu      23253 E=     -386.0556280048 steps=  593 RMS= 0.98464E-03 Markov E=    -395.9474686     t=    86692.7
Qu      23254 E=     -391.5371301123 steps=  832 RMS= 0.77359E-03 Markov E=    -395.9474686     t=    86696.2
Qu      23255 E=     -391.3250658582 steps=  790 RMS= 0.99690E-03 Markov E=    -395.9474686     t=    86699.5
Qu      23256 E=     -395.9474477192 steps=  445 RMS= 0.89807E-03 Markov E=    -395.9474686     t=    86700.9
Qu      23257 E=     2086.8658842771 steps=  536 RMS= 0.58271E-03 Markov E=    -395.9474477     t=    86702.8
Qu      23258 E=     -395.9474417894 steps=  398 RMS= 0.83856E-03 Markov E=    -395.9474477     t=    86704.0
Qu      23259 E=     -396.6278038264 steps=  995 RMS= 0.91573E-03 Markov E=    -395.9474418     t=    86708.5
Qu      23260 E=     -395.7953113138 steps=  838 RMS= 0.91186E-03 Markov E=    -396.6278038     t=    86712.1
Qu      23261 E=     -388.7361795551 steps= 1020 RMS= 0.99619E-03 Markov E=    -396.6278038     t=    86716.8
Qu      23262 E=     -385.3508284495 steps=  547 RMS= 0.78039E-03 Markov E=    -396.6278038     t=    86718.7
Qu      23263 E=     -389.7780281814 steps=  706 RMS= 0.92684E-03 Markov E=    -396.6278038     t=    86721.5
Qu      23264 E=     -383.1111663418 steps=  699 RMS= 0.99832E-03 Markov E=    -396.6278038     t=    86724.3
Qu      23265 E=     -402.6177571408 steps=  555 RMS= 0.96033E-03 Markov E=    -396.6278038     t=    86726.3
Qu      23266 E=     -392.0080808044 steps=  574 RMS= 0.90401E-03 Markov E=    -402.6177571     t=    86728.5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING - Quench   23267  did not converge
Qu      23267 E=   391067.4612450346 steps=10000 RMS= 0.81586E-02 Markov E=    -402.6177571     t=    86784.3
Qu      23268 E=     -402.6176341144 steps=  467 RMS= 0.92344E-03 Markov E=    -402.6177571     t=    86785.9
Qu      23269 E=     -393.9894774079 steps=  859 RMS= 0.90379E-03 Markov E=    -402.6176341     t=    86789.7
Qu      23270 E=     -374.6408498504 steps=  720 RMS= 0.90821E-03 Markov E=    -402.6176341     t=    86792.7
Qu      23271 E=     -399.1374363144 steps=  493 RMS= 0.98729E-03 Markov E=    -402.6176341     t=    86794.4
Qu      23272 E=     -402.6177221021 steps=  493 RMS= 0.97756E-03 Markov E=    -402.6176341     t=    86796.1
Qu      23273 E=     -393.6381325861 steps=  729 RMS= 0.95527E-03 Markov E=    -402.6177221     t=    86799.1
Qu      23274 E=     -399.1370023210 steps=  673 RMS= 0.96070E-03 Markov E=    -402.6177221     t=    86801.9
Qu      23275 E=     -394.5557980063 steps=  627 RMS= 0.88026E-03 Markov E=    -399.1370023     t=    86804.4
Qu      23276 E=     -399.1369983199 steps=  627 RMS= 0.96986E-03 Markov E=    -399.1370023     t=    86806.9
Qu      23277 E=   147077.4441418399 steps= 4920 RMS= 0.99618E-03 Markov E=    -399.1369983     t=    86834.1
Qu      23278 E=     -396.4773196006 steps=  781 RMS= 0.90999E-03 Markov E=    -399.1369983     t=    86837.4
Qu      23279 E=     -398.9078995713 steps=  596 RMS= 0.85002E-03 Markov E=    -399.1369983     t=    86839.7
Qu      23280 E=     -401.6168685892 steps=  519 RMS= 0.90201E-03 Markov E=    -398.9078996     t=    86841.5
Qu      23281 E=     -400.3466704062 steps= 1103 RMS= 0.93561E-03 Markov E=    -401.6168686     t=    86846.6
Qu      23282 E=     -401.6169093608 steps=  643 RMS= 0.98881E-03 Markov E=    -401.6168686     t=    86849.2
Qu      23283 E=     -398.7893314616 steps=  478 RMS= 0.79036E-03 Markov E=    -401.6169094     t=    86850.7
Qu      23284 E=     -401.6171223377 steps=  493 RMS= 0.93142E-03 Markov E=    -401.6169094     t=    86852.5
Qu      23285 E=     -390.5401405207 steps=  764 RMS= 0.98618E-03 Markov E=    -401.6171223     t=    86855.6
Qu      23286 E=     -401.6169279345 steps=  483 RMS= 0.95535E-03 Markov E=    -401.6171223     t=    86857.3
Qu      23287 E=     -401.6169448281 steps=  391 RMS= 0.96146E-03 Markov E=    -401.6169279     t=    86858.5
Qu      23288 E=     -401.3457426268 steps=  696 RMS= 0.88700E-03 Markov E=    -401.6169448     t=    86861.3
Qu      23289 E=     -401.6995842249 steps=  917 RMS= 0.92994E-03 Markov E=    -401.3457426     t=    86865.5
Qu      23290 E=     -401.2127272576 steps=  633 RMS= 0.99398E-03 Markov E=    -401.6995842     t=    86867.9
Qu      23291 E=     -392.3114399995 steps=  790 RMS= 0.92489E-03 Markov E=    -401.2127273     t=    86871.2
Qu      23292 E=     -401.2114663305 steps=  378 RMS= 0.92185E-03 Markov E=    -401.2127273     t=    86872.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23293  did not converge
Qu      23293 E=     -393.7745452965 steps=  992 RMS= 0.21613E-02 Markov E=    -401.2114663     t=    86876.8
Qu      23294 E=     -401.2114275593 steps=  398 RMS= 0.92902E-03 Markov E=    -401.2114663     t=    86878.0
Qu      23295 E=     -398.4405499930 steps=  762 RMS= 0.96739E-03 Markov E=    -401.2114276     t=    86881.3
Qu      23296 E=     -400.3743084498 steps=  833 RMS= 0.70482E-03 Markov E=    -401.2114276     t=    86884.8
Qu      23297 E=     -396.9585852216 steps=  681 RMS= 0.99399E-03 Markov E=    -400.3743084     t=    86887.7
Qu      23298 E=     -400.4779754334 steps=  513 RMS= 0.98870E-03 Markov E=    -400.3743084     t=    86889.5
Qu      23299 E=     -397.8242035496 steps=  528 RMS= 0.67721E-03 Markov E=    -400.4779754     t=    86891.4
Qu      23300 E=     -400.4772222489 steps=  551 RMS= 0.77850E-03 Markov E=    -400.4779754     t=    86893.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      23301 E=     -400.4772287756 steps=  497 RMS= 0.90723E-03 Markov E=    -400.4772222     t=    86895.2
Qu      23302 E=     -377.2674919573 steps=  539 RMS= 0.66314E-03 Markov E=    -400.4772288     t=    86897.2
Qu      23303 E=     -403.3140007828 steps=  671 RMS= 0.99888E-03 Markov E=    -400.4772288     t=    86899.9
Qu      23304 E=     -401.1784512226 steps=  516 RMS= 0.94958E-03 Markov E=    -403.3140008     t=    86901.7
Qu      23305 E=     -394.2836599763 steps=  737 RMS= 0.97787E-03 Markov E=    -401.1784512     t=    86904.7
Qu      23306 E=     -352.9737343676 steps=  743 RMS= 0.61094E-03 Markov E=    -401.1784512     t=    86907.7
Qu      23307 E=     -392.1455692268 steps=  652 RMS= 0.66493E-03 Markov E=    -401.1784512     t=    86910.3
Qu      23308 E=     -400.6536798942 steps=  611 RMS= 0.93976E-03 Markov E=    -401.1784512     t=    86912.6
Qu      23309 E=     -399.5960728413 steps=  467 RMS= 0.88754E-03 Markov E=    -400.6536799     t=    86914.2
Qu      23310 E=     -385.9113672315 steps=  725 RMS= 0.91385E-03 Markov E=    -400.6536799     t=    86917.0
Qu      23311 E=     -401.3356151899 steps=  737 RMS= 0.92755E-03 Markov E=    -400.6536799     t=    86919.5
Qu      23312 E=     -404.3539948811 steps=  467 RMS= 0.80186E-03 Markov E=    -401.3356152     t=    86920.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23313  did not converge
Qu      23313 E=     -387.7144354803 steps=  963 RMS= 0.21293E-02 Markov E=    -404.3539949     t=    86924.6
Qu      23314 E=     -404.3540144912 steps=  381 RMS= 0.86673E-03 Markov E=    -404.3539949     t=    86925.6
Qu      23315 E=     -404.3539901330 steps=  333 RMS= 0.87881E-03 Markov E=    -404.3540145     t=    86926.4
Qu      23316 E=     -406.2691308897 steps=  616 RMS= 0.88255E-03 Markov E=    -404.3539901     t=    86928.5
Qu      23317 E=     -397.3826339050 steps=  607 RMS= 0.83193E-03 Markov E=    -406.2691309     t=    86930.4
Qu      23318 E=     -394.3189284786 steps=  952 RMS= 0.96677E-03 Markov E=    -406.2691309     t=    86933.7
Qu      23319 E=     -394.8418600094 steps=  695 RMS= 0.99287E-03 Markov E=    -406.2691309     t=    86936.1
Qu      23320 E=     -392.9186672118 steps=  556 RMS= 0.92481E-03 Markov E=    -406.2691309     t=    86937.8
Qu      23321 E=     -405.0716703814 steps=  912 RMS= 0.65902E-03 Markov E=    -406.2691309     t=    86940.9
Qu      23322 E=     -404.3592355756 steps=  508 RMS= 0.90893E-03 Markov E=    -406.2691309     t=    86942.4
Qu      23323 E=     -404.3723413976 steps=  716 RMS= 0.97665E-03 Markov E=    -406.2691309     t=    86944.9
Qu      23324 E=     -406.2690597459 steps=  427 RMS= 0.96566E-03 Markov E=    -406.2691309     t=    86946.1
Qu      23325 E=     -406.2691060661 steps=  367 RMS= 0.99255E-03 Markov E=    -406.2690597     t=    86947.1
Qu      23326 E=     2984.6122430112 steps= 1270 RMS= 0.81439E-03 Markov E=    -406.2691061     t=    86951.9
Qu      23327 E=     -406.2690032275 steps=  791 RMS= 0.93080E-03 Markov E=    -406.2691061     t=    86954.6
Qu      23328 E=     -406.2689967323 steps=  595 RMS= 0.95385E-03 Markov E=    -406.2690032     t=    86956.5
Qu      23329 E=     -395.4808726481 steps=  952 RMS= 0.98504E-03 Markov E=    -406.2689967     t=    86959.6
Qu      23330 E=     -404.5660322283 steps=  757 RMS= 0.78672E-03 Markov E=    -406.2689967     t=    86962.2
Qu      23331 E=     -389.5485936069 steps=  798 RMS= 0.61152E-03 Markov E=    -406.2689967     t=    86964.9
Qu      23332 E=     4449.2458399193 steps= 1046 RMS= 0.93665E-03 Markov E=    -406.2689967     t=    86968.9
Qu      23333 E=   159611.9806477764 steps= 4578 RMS= 0.97860E-03 Markov E=    -406.2689967     t=    86988.9
Qu      23334 E=     -398.7781697489 steps=  560 RMS= 0.75148E-03 Markov E=    -406.2689967     t=    86990.7
Qu      23335 E=     -394.8309815480 steps=  594 RMS= 0.97513E-03 Markov E=    -406.2689967     t=    86992.6
Qu      23336 E=     -404.7941903263 steps=  724 RMS= 0.61971E-03 Markov E=    -406.2689967     t=    86995.0
Qu      23337 E=     -403.8343918903 steps=  783 RMS= 0.83932E-03 Markov E=    -404.7941903     t=    86997.7
Qu      23338 E=     -385.1934867929 steps=  698 RMS= 0.93557E-03 Markov E=    -403.8343919     t=    86999.9
Qu      23339 E=     -404.7934104368 steps=  650 RMS= 0.94782E-03 Markov E=    -403.8343919     t=    87002.0
Qu      23340 E=     -404.7933840695 steps=  655 RMS= 0.93431E-03 Markov E=    -404.7934104     t=    87004.2
Qu      23341 E=     -404.7934416997 steps=  672 RMS= 0.76503E-03 Markov E=    -404.7933841     t=    87006.5
Qu      23342 E=     -401.2030233226 steps=  702 RMS= 0.88799E-03 Markov E=    -404.7934417     t=    87008.8
WARNING - Quench   23343  did not converge
Qu      23343 E=   996049.5632577774 steps=10000 RMS= 0.42349     Markov E=    -404.7934417     t=    87054.5
Qu      23344 E=     -391.6263049803 steps=  900 RMS= 0.69007E-03 Markov E=    -404.7934417     t=    87057.8
Qu      23345 E=     -391.0713364727 steps=  799 RMS= 0.63157E-03 Markov E=    -404.7934417     t=    87060.6
Qu      23346 E=     -399.9592638645 steps=  666 RMS= 0.87089E-03 Markov E=    -404.7934417     t=    87062.8
Qu      23347 E=     3268.3197243076 steps=  642 RMS= 0.99540E-03 Markov E=    -404.7934417     t=    87065.0
Qu      23348 E=     -405.0287062267 steps=  431 RMS= 0.89912E-03 Markov E=    -404.7934417     t=    87066.2
Qu      23349 E=     -397.9304848171 steps=  644 RMS= 0.76829E-03 Markov E=    -405.0287062     t=    87068.3
Qu      23350 E=     -394.4941803232 steps=  652 RMS= 0.93793E-03 Markov E=    -405.0287062     t=    87070.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      23351 E=     -400.6713283910 steps=  792 RMS= 0.77193E-03 Markov E=    -405.0287062     t=    87073.1
Qu      23352 E=     -387.0253062641 steps=  440 RMS= 0.97087E-03 Markov E=    -405.0287062     t=    87074.3
Qu      23353 E=     -405.0287452586 steps=  400 RMS= 0.94751E-03 Markov E=    -405.0287062     t=    87075.4
Qu      23354 E=     -404.5240539659 steps=  592 RMS= 0.94193E-03 Markov E=    -405.0287453     t=    87077.2
Qu      23355 E=     -398.7708799513 steps=  560 RMS= 0.99418E-03 Markov E=    -404.5240540     t=    87078.9
Qu      23356 E=     -396.6824152106 steps=  633 RMS= 0.86014E-03 Markov E=    -404.5240540     t=    87080.9
Qu      23357 E=     -403.9665380154 steps=  594 RMS= 0.95002E-03 Markov E=    -404.5240540     t=    87082.8
Qu      23358 E=     -399.5056765012 steps=  762 RMS= 0.83485E-03 Markov E=    -404.5240540     t=    87085.4
Qu      23359 E=     -396.6823930636 steps=  679 RMS= 0.94322E-03 Markov E=    -404.5240540     t=    87087.6
Qu      23360 E=     -392.0602829234 steps=  450 RMS= 0.96932E-03 Markov E=    -404.5240540     t=    87088.9
Qu      23361 E=     -404.7933902344 steps=  617 RMS= 0.86853E-03 Markov E=    -404.5240540     t=    87090.9
Qu      23362 E=     -394.1613306632 steps=  696 RMS= 0.90716E-03 Markov E=    -404.7933902     t=    87093.3
Qu      23363 E=     -401.9164464182 steps=  663 RMS= 0.83608E-03 Markov E=    -404.7933902     t=    87095.5
Qu      23364 E=     -404.7942034570 steps=  594 RMS= 0.70788E-03 Markov E=    -404.7933902     t=    87097.4
Qu      23365 E=     -404.7934626414 steps=  780 RMS= 0.82644E-03 Markov E=    -404.7942035     t=    87100.1
Qu      23366 E=     -369.5095086743 steps=  841 RMS= 0.90590E-03 Markov E=    -404.7934626     t=    87103.0
Qu      23367 E=     -395.5096337863 steps=  785 RMS= 0.70569E-03 Markov E=    -404.7934626     t=    87105.7
Qu      23368 E=     -403.1069673799 steps=  485 RMS= 0.93441E-03 Markov E=    -404.7934626     t=    87107.2
Qu      23369 E=     -403.1084377728 steps=  650 RMS= 0.66275E-03 Markov E=    -404.7934626     t=    87109.3
Qu      23370 E=     -383.7662522835 steps=  476 RMS= 0.61243E-03 Markov E=    -404.7934626     t=    87110.7
Qu      23371 E=     -403.1913218399 steps=  595 RMS= 0.87569E-03 Markov E=    -404.7934626     t=    87112.6
Qu      23372 E=     -393.9095640704 steps=  804 RMS= 0.67794E-03 Markov E=    -403.1913218     t=    87115.3
Qu      23373 E=     -389.0450977541 steps=  821 RMS= 0.99510E-03 Markov E=    -403.1913218     t=    87118.1
Qu      23374 E=     -391.7071039429 steps=  681 RMS= 0.93474E-03 Markov E=    -403.1913218     t=    87120.3
Qu      23375 E=     -383.7795681421 steps=  665 RMS= 0.91313E-03 Markov E=    -403.1913218     t=    87122.4
Qu      23376 E=     -405.0293091195 steps=  842 RMS= 0.54620E-03 Markov E=    -403.1913218     t=    87125.4
Qu      23377 E=     -401.1086888768 steps=  924 RMS= 0.94105E-03 Markov E=    -405.0293091     t=    87128.6
Qu      23378 E=     -397.5536601010 steps=  730 RMS= 0.87299E-03 Markov E=    -405.0293091     t=    87131.1
Qu      23379 E=     -392.1869002022 steps=  796 RMS= 0.77425E-03 Markov E=    -405.0293091     t=    87133.9
Qu      23380 E=     -404.7527029760 steps=  418 RMS= 0.71230E-03 Markov E=    -405.0293091     t=    87135.1
Qu      23381 E=     -387.4538587090 steps=  693 RMS= 0.84592E-03 Markov E=    -405.0293091     t=    87137.3
Qu      23382 E=     -397.6094101178 steps=  489 RMS= 0.97364E-03 Markov E=    -405.0293091     t=    87138.8
Qu      23383 E=     -397.4461260740 steps=  718 RMS= 0.95673E-03 Markov E=    -405.0293091     t=    87141.2
Qu      23384 E=     -405.4815367086 steps=  667 RMS= 0.93191E-03 Markov E=    -405.0293091     t=    87143.5
Qu      23385 E=     -405.4814994281 steps=  321 RMS= 0.90032E-03 Markov E=    -405.4815367     t=    87144.3
Qu      23386 E=     -403.9673096235 steps=  558 RMS= 0.86051E-03 Markov E=    -405.4814994     t=    87146.0
Qu      23387 E=     -403.1068711589 steps=  673 RMS= 0.86847E-03 Markov E=    -403.9673096     t=    87148.3
Qu      23388 E=     -402.5292215638 steps=  670 RMS= 0.69606E-03 Markov E=    -403.1068712     t=    87150.6
Qu      23389 E=     -394.0954983942 steps=  751 RMS= 0.85131E-03 Markov E=    -402.5292216     t=    87153.2
Qu      23390 E=     -397.6930809422 steps=  667 RMS= 0.91106E-03 Markov E=    -394.0954984     t=    87155.4
Qu      23391 E=     -397.6801698854 steps=  485 RMS= 0.91017E-03 Markov E=    -397.6930809     t=    87156.8
Qu      23392 E=     -393.5524817292 steps=  643 RMS= 0.96211E-03 Markov E=    -397.6801699     t=    87158.9
Qu      23393 E=     -386.9704557566 steps=  488 RMS= 0.97118E-03 Markov E=    -397.6801699     t=    87160.3
Qu      23394 E=     -391.8102562409 steps=  494 RMS= 0.85544E-03 Markov E=    -397.6801699     t=    87161.7
Qu      23395 E=     -397.6801805319 steps=  469 RMS= 0.97234E-03 Markov E=    -397.6801699     t=    87163.0
Qu      23396 E=     -390.1234997895 steps=  787 RMS= 0.88362E-03 Markov E=    -397.6801805     t=    87165.6
Qu      23397 E=     -394.0108431820 steps=  666 RMS= 0.89691E-03 Markov E=    -397.6801805     t=    87167.8
Qu      23398 E=     -392.9326346712 steps=  601 RMS= 0.99951E-03 Markov E=    -397.6801805     t=    87169.7
Qu      23399 E=     -387.3419410261 steps=  732 RMS= 0.92988E-03 Markov E=    -397.6801805     t=    87172.1
Qu      23400 E=     -400.8419557406 steps=  451 RMS= 0.72082E-03 Markov E=    -397.6801805     t=    87173.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      23401 E=     -383.0457974983 steps=  614 RMS= 0.97850E-03 Markov E=    -400.8419557     t=    87175.4
Qu      23402 E=     -397.9360746562 steps=  360 RMS= 0.90641E-03 Markov E=    -400.8419557     t=    87176.3
Qu      23403 E=     -385.3051760402 steps=  731 RMS= 0.84492E-03 Markov E=    -400.8419557     t=    87178.8
Qu      23404 E=     -391.7334135854 steps=  764 RMS= 0.97026E-03 Markov E=    -400.8419557     t=    87181.5
Qu      23405 E=     -397.1340772944 steps=  577 RMS= 0.94783E-03 Markov E=    -400.8419557     t=    87183.3
Qu      23406 E=     -398.4471807747 steps=  463 RMS= 0.98970E-03 Markov E=    -400.8419557     t=    87184.6
Qu      23407 E=     -382.4828360592 steps=  903 RMS= 0.50057E-03 Markov E=    -400.8419557     t=    87187.9
Qu      23408 E=     -388.4720212159 steps=  581 RMS= 0.88004E-03 Markov E=    -400.8419557     t=    87189.7
Qu      23409 E=     -389.0162070419 steps=  552 RMS= 0.94343E-03 Markov E=    -400.8419557     t=    87191.4
WARNING - Quench   23410  did not converge
Qu      23410 E=  1019021.7334906250 steps=10000 RMS=  1.8881     Markov E=    -400.8419557     t=    87235.1
Qu      23411 E=     -378.7583154360 steps=  930 RMS= 0.57551E-03 Markov E=    -400.8419557     t=    87238.4
Qu      23412 E=     -390.0742180696 steps=  760 RMS= 0.86237E-03 Markov E=    -400.8419557     t=    87241.0
Qu      23413 E=     -395.2490523679 steps=  823 RMS= 0.71870E-03 Markov E=    -400.8419557     t=    87243.9
Qu      23414 E=     -389.7441968738 steps=  755 RMS= 0.80330E-03 Markov E=    -400.8419557     t=    87246.6
Qu      23415 E=     -390.4970237965 steps=  572 RMS= 0.91899E-03 Markov E=    -400.8419557     t=    87248.4
Qu      23416 E=     -398.3294831598 steps=  541 RMS= 0.90901E-03 Markov E=    -400.8419557     t=    87250.0
Qu      23417 E=     -391.3096917579 steps=  704 RMS= 0.75851E-03 Markov E=    -400.8419557     t=    87252.4
WARNING - Quench   23418  did not converge
Qu      23418 E=   601325.7655819966 steps=10000 RMS= 0.23425     Markov E=    -400.8419557     t=    87297.5
Qu      23419 E=     -393.2569738636 steps=  608 RMS= 0.68257E-03 Markov E=    -400.8419557     t=    87299.5
Qu      23420 E=     -400.8405258789 steps=  450 RMS= 0.84842E-03 Markov E=    -400.8419557     t=    87300.7
Qu      23421 E=     -393.7965868924 steps=  422 RMS= 0.89159E-03 Markov E=    -400.8405259     t=    87301.9
Qu      23422 E=     -398.0820735638 steps=  479 RMS= 0.95758E-03 Markov E=    -400.8405259     t=    87303.4
Qu      23423 E=     -386.3276775437 steps=  630 RMS= 0.84107E-03 Markov E=    -400.8405259     t=    87305.4
Qu      23424 E=     -393.1069891750 steps=  701 RMS= 0.92615E-03 Markov E=    -400.8405259     t=    87307.8
Qu      23425 E=     -395.4570051018 steps=  834 RMS= 0.98305E-03 Markov E=    -400.8405259     t=    87310.8
Qu      23426 E=     -391.2100984314 steps=  614 RMS= 0.64812E-03 Markov E=    -400.8405259     t=    87312.7
Qu      23427 E=     -400.7855920478 steps=  699 RMS= 0.99245E-03 Markov E=    -400.8405259     t=    87315.1
Qu      23428 E=     -398.1348326946 steps=  792 RMS= 0.94357E-03 Markov E=    -400.7855920     t=    87317.9
Qu      23429 E=     -388.6306226071 steps=  685 RMS= 0.98597E-03 Markov E=    -398.1348327     t=    87320.2
Qu      23430 E=     -392.8624834571 steps=  808 RMS= 0.58372E-03 Markov E=    -398.1348327     t=    87323.0
Qu      23431 E=     -396.7984943961 steps=  599 RMS= 0.91895E-03 Markov E=    -398.1348327     t=    87324.9
Qu      23432 E=     -393.3492709994 steps=  553 RMS= 0.89135E-03 Markov E=    -396.7984944     t=    87326.7
Qu      23433 E=     -381.5778483657 steps=  753 RMS= 0.89113E-03 Markov E=    -396.7984944     t=    87329.3
Qu      23434 E=     -384.5928388771 steps=  864 RMS= 0.97890E-03 Markov E=    -396.7984944     t=    87332.2
Qu      23435 E=     -384.4681300127 steps=  774 RMS= 0.63380E-03 Markov E=    -396.7984944     t=    87334.8
Qu      23436 E=     -381.8117582442 steps=  895 RMS= 0.63573E-03 Markov E=    -396.7984944     t=    87337.9
Qu      23437 E=     -388.1660709000 steps=  433 RMS= 0.89978E-03 Markov E=    -396.7984944     t=    87339.1
Qu      23438 E=     -396.3440771853 steps=  523 RMS= 0.98823E-03 Markov E=    -396.7984944     t=    87340.7
Qu      23439 E=     -383.1245608956 steps=  740 RMS= 0.88871E-03 Markov E=    -396.3440772     t=    87343.2
Qu      23440 E=     -394.2272418935 steps=  619 RMS= 0.87889E-03 Markov E=    -396.3440772     t=    87345.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23441  did not converge
Qu      23441 E=  1029164.4882246660 steps= 7092 RMS= 0.96403E-02 Markov E=    -394.2272419     t=    87376.7
Qu      23442 E=   146246.4810375253 steps= 4618 RMS= 0.51442E-03 Markov E=    -394.2272419     t=    87396.0
Qu      23443 E=     -394.2399040882 steps=  726 RMS= 0.98237E-03 Markov E=    -394.2272419     t=    87398.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23444  did not converge
Qu      23444 E=     -371.3688302490 steps=  979 RMS= 0.36539E-01 Markov E=    -394.2399041     t=    87401.7
Qu      23445 E=     -397.7917124841 steps=  656 RMS= 0.67884E-03 Markov E=    -394.2399041     t=    87403.7
Qu      23446 E=     -393.5359060625 steps=  591 RMS= 0.91320E-03 Markov E=    -397.7917125     t=    87405.6
Qu      23447 E=     -383.9691722288 steps=  731 RMS= 0.99519E-03 Markov E=    -397.7917125     t=    87407.9
Qu      23448 E=     -397.7918407302 steps=  489 RMS= 0.84714E-03 Markov E=    -397.7917125     t=    87409.3
Qu      23449 E=     -386.6537453199 steps=  640 RMS= 0.85516E-03 Markov E=    -397.7918407     t=    87411.4
Qu      23450 E=     -392.9965115103 steps=  574 RMS= 0.97578E-03 Markov E=    -397.7918407     t=    87413.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      23451 E=     -397.7918557253 steps=  664 RMS= 0.72797E-03 Markov E=    -397.7918407     t=    87415.3
Qu      23452 E=     -394.1892352762 steps=  733 RMS= 0.93436E-03 Markov E=    -397.7918557     t=    87417.7
Qu      23453 E=     -391.7701859019 steps=  655 RMS= 0.80570E-03 Markov E=    -397.7918557     t=    87419.9
Qu      23454 E=     -396.3440622925 steps=  570 RMS= 0.95230E-03 Markov E=    -397.7918557     t=    87421.7
Qu      23455 E=     -394.6030517826 steps=  695 RMS= 0.92619E-03 Markov E=    -397.7918557     t=    87424.0
Qu      23456 E=     -386.7211421877 steps=  558 RMS= 0.98632E-03 Markov E=    -397.7918557     t=    87425.7
WARNING - Quench   23457  did not converge
Qu      23457 E=   430536.0320245738 steps=10000 RMS= 0.19481     Markov E=    -397.7918557     t=    87468.3
Qu      23458 E=     -391.5244188781 steps=  635 RMS= 0.92374E-03 Markov E=    -397.7918557     t=    87470.3
Qu      23459 E=     -397.7918311183 steps=  458 RMS= 0.89605E-03 Markov E=    -397.7918557     t=    87471.6
Qu      23460 E=     -398.9757910762 steps=  856 RMS= 0.70344E-03 Markov E=    -397.7918311     t=    87474.5
Qu      23461 E=     -398.7361340276 steps=  756 RMS= 0.96402E-03 Markov E=    -398.9757911     t=    87477.0
Qu      23462 E=     -392.1196533623 steps=  775 RMS= 0.91802E-03 Markov E=    -398.9757911     t=    87479.7
Qu      23463 E=     -396.8374557508 steps=  498 RMS= 0.88239E-03 Markov E=    -398.9757911     t=    87481.1
Qu      23464 E=     -384.5483616305 steps=  901 RMS= 0.89025E-03 Markov E=    -396.8374558     t=    87484.2
Qu      23465 E=     -393.2824053457 steps=  822 RMS= 0.87444E-03 Markov E=    -396.8374558     t=    87487.0
Qu      23466 E=     -396.7148088386 steps=  916 RMS= 0.65942E-03 Markov E=    -396.8374558     t=    87490.1
Qu      23467 E=     -396.7174933670 steps=  740 RMS= 0.91901E-03 Markov E=    -396.7148088     t=    87492.5
Qu      23468 E=     -399.8124263476 steps=  555 RMS= 0.94345E-03 Markov E=    -396.7174934     t=    87494.2
Qu      23469 E=     -399.8124468987 steps=  490 RMS= 0.82323E-03 Markov E=    -399.8124263     t=    87495.5
Qu      23470 E=     -399.8123653513 steps=  481 RMS= 0.99582E-03 Markov E=    -399.8124469     t=    87496.9
Qu      23471 E=     -395.9471266949 steps=  640 RMS= 0.85472E-03 Markov E=    -399.8123654     t=    87498.9
Qu      23472 E=     -393.1384605720 steps=  711 RMS= 0.99427E-03 Markov E=    -399.8123654     t=    87501.3
Qu      23473 E=     -399.3228403063 steps=  525 RMS= 0.66039E-03 Markov E=    -399.8123654     t=    87502.8
Qu      23474 E=     -399.8124398899 steps=  467 RMS= 0.89083E-03 Markov E=    -399.8123654     t=    87504.1
Qu      23475 E=     -389.5803520663 steps=  661 RMS= 0.59198E-03 Markov E=    -399.8124399     t=    87506.1
Qu      23476 E=     -399.8124558131 steps=  952 RMS= 0.76394E-03 Markov E=    -399.8124399     t=    87509.5
Qu      23477 E=     -396.8379577148 steps=  855 RMS= 0.99216E-03 Markov E=    -399.8124558     t=    87512.3
Qu      23478 E=     -396.5768047951 steps=  772 RMS= 0.94975E-03 Markov E=    -399.8124558     t=    87514.8
Qu      23479 E=     -398.9848138593 steps=  584 RMS= 0.92517E-03 Markov E=    -399.8124558     t=    87516.6
Qu      23480 E=     -394.9525126881 steps=  739 RMS= 0.91549E-03 Markov E=    -398.9848139     t=    87519.2
Qu      23481 E=     -398.9875462907 steps=  795 RMS= 0.67759E-03 Markov E=    -398.9848139     t=    87521.9
Qu      23482 E=     -398.9846465020 steps=  460 RMS= 0.93970E-03 Markov E=    -398.9875463     t=    87523.2
Qu      23483 E=     -395.1824103081 steps=  682 RMS= 0.85471E-03 Markov E=    -398.9846465     t=    87525.3
Qu      23484 E=     -399.8438615851 steps=  595 RMS= 0.78841E-03 Markov E=    -398.9846465     t=    87527.2
Qu      23485 E=     -399.8124394532 steps=  505 RMS= 0.95408E-03 Markov E=    -399.8438616     t=    87528.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23486  did not converge
Qu      23486 E=  1063628.2443998850 steps= 9695 RMS= 0.79166E-02 Markov E=    -399.8124395     t=    87571.4
Qu      23487 E=     -397.9402946807 steps=  663 RMS= 0.71427E-03 Markov E=    -399.8124395     t=    87573.5
Qu      23488 E=     -393.5520805188 steps=  457 RMS= 0.90599E-03 Markov E=    -399.8124395     t=    87574.7
Qu      23489 E=     -399.8123816505 steps=  587 RMS= 0.95327E-03 Markov E=    -399.8124395     t=    87576.6
Qu      23490 E=     -399.1537192443 steps=  627 RMS= 0.88451E-03 Markov E=    -399.8123817     t=    87578.5
Qu      23491 E=     -398.5725617913 steps=  835 RMS= 0.57040E-03 Markov E=    -399.8123817     t=    87581.4
Qu      23492 E=     -398.9353389102 steps=  755 RMS= 0.77785E-03 Markov E=    -398.5725618     t=    87584.0
Qu      23493 E=     -398.9355433508 steps=  522 RMS= 0.40785E-03 Markov E=    -398.9353389     t=    87585.6
Qu      23494 E=     -389.0963255208 steps=  793 RMS= 0.81762E-03 Markov E=    -398.9355434     t=    87588.2
Qu      23495 E=     -390.9020257203 steps=  622 RMS= 0.85246E-03 Markov E=    -398.9355434     t=    87590.2
WARNING - Quench   23496  did not converge
Qu      23496 E=  1044791.4925622930 steps=10000 RMS=  3.4246     Markov E=    -398.9355434     t=    87633.1
Qu      23497 E=     -386.9848610062 steps=  868 RMS= 0.66964E-03 Markov E=    -398.9355434     t=    87636.1
Qu      23498 E=     -398.7991691595 steps=  787 RMS= 0.57470E-03 Markov E=    -398.9355434     t=    87638.7
Qu      23499 E=     -391.4135232370 steps=  725 RMS= 0.88273E-03 Markov E=    -398.7991692     t=    87641.1
Qu      23500 E=     -398.9355164914 steps=  576 RMS= 0.93791E-03 Markov E=    -398.7991692     t=    87642.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      23501 E=     -380.3648668000 steps=  632 RMS= 0.75426E-03 Markov E=    -398.9355165     t=    87645.0
Qu      23502 E=     -394.4889174819 steps=  583 RMS= 0.99375E-03 Markov E=    -398.9355165     t=    87646.9
Qu      23503 E=     -402.4127493063 steps=  799 RMS= 0.84927E-03 Markov E=    -398.9355165     t=    87649.7
Qu      23504 E=     -402.4127871703 steps=  604 RMS= 0.89437E-03 Markov E=    -402.4127493     t=    87651.6
Qu      23505 E=     -387.8820239627 steps=  777 RMS= 0.93324E-03 Markov E=    -402.4127872     t=    87654.1
Qu      23506 E=     -398.6954977100 steps=  936 RMS= 0.85290E-03 Markov E=    -402.4127872     t=    87657.5
Qu      23507 E=     -402.3768519007 steps=  812 RMS= 0.58592E-03 Markov E=    -402.4127872     t=    87660.2
Qu      23508 E=     -398.3321331422 steps=  670 RMS= 0.96583E-03 Markov E=    -402.3768519     t=    87662.4
Qu      23509 E=     -395.3597444477 steps=  716 RMS= 0.96894E-03 Markov E=    -402.3768519     t=    87664.8
Qu      23510 E=     -402.1055631857 steps=  601 RMS= 0.73936E-03 Markov E=    -402.3768519     t=    87666.7
Qu      23511 E=     -402.4127696052 steps=  772 RMS= 0.98238E-03 Markov E=    -402.3768519     t=    87669.4
Qu      23512 E=     -402.4127799549 steps=  504 RMS= 0.86853E-03 Markov E=    -402.4127696     t=    87670.9
Qu      23513 E=     -402.4128586024 steps= 1007 RMS= 0.96068E-03 Markov E=    -402.4127800     t=    87674.4
Qu      23514 E=     -399.7753630138 steps=  609 RMS= 0.61787E-03 Markov E=    -402.4128586     t=    87676.4
Qu      23515 E=     -402.4128469908 steps=  511 RMS= 0.79700E-03 Markov E=    -402.4128586     t=    87677.9
Qu      23516 E=     -402.4128288223 steps=  854 RMS= 0.97521E-03 Markov E=    -402.4128470     t=    87680.8
Qu      23517 E=     2990.8774726473 steps=  807 RMS= 0.68124E-03 Markov E=    -402.4128288     t=    87683.6
Qu      23518 E=     -404.6452692632 steps=  560 RMS= 0.68799E-03 Markov E=    -402.4128288     t=    87685.3
Qu      23519 E=     -392.1129912603 steps=  862 RMS= 0.92449E-03 Markov E=    -404.6452693     t=    87688.3
Qu      23520 E=     -404.6449160222 steps=  707 RMS= 0.96757E-03 Markov E=    -404.6452693     t=    87690.6
Qu      23521 E=     -404.7759205348 steps=  574 RMS= 0.97088E-03 Markov E=    -404.6449160     t=    87692.4
Qu      23522 E=     -405.4744949789 steps=  404 RMS= 0.97249E-03 Markov E=    -404.7759205     t=    87693.5
Qu      23523 E=     -402.5447012593 steps=  924 RMS= 0.64094E-03 Markov E=    -405.4744950     t=    87696.8
Qu      23524 E=     -405.4745048681 steps=  533 RMS= 0.97128E-03 Markov E=    -405.4744950     t=    87698.4
Qu      23525 E=     -384.5059277589 steps=  898 RMS= 0.96211E-03 Markov E=    -405.4745049     t=    87701.6
Qu      23526 E=     -391.9314177682 steps=  692 RMS= 0.89605E-03 Markov E=    -405.4745049     t=    87703.8
Qu      23527 E=     -405.5327748640 steps=  653 RMS= 0.94362E-03 Markov E=    -405.4745049     t=    87705.9
Qu      23528 E=     -405.4744973920 steps=  517 RMS= 0.98176E-03 Markov E=    -405.5327749     t=    87707.5
Qu      23529 E=     -386.9506084157 steps=  828 RMS= 0.78875E-03 Markov E=    -405.4744974     t=    87710.3
Qu      23530 E=     -376.4315539365 steps=  617 RMS= 0.89386E-03 Markov E=    -405.4744974     t=    87712.1
Qu      23531 E=     -395.6247363534 steps=  720 RMS= 0.82488E-03 Markov E=    -405.4744974     t=    87714.6
Qu      23532 E=     -401.3095352969 steps=  632 RMS= 0.83994E-03 Markov E=    -405.4744974     t=    87716.6
Qu      23533 E=     -392.8401800736 steps=  599 RMS= 0.81708E-03 Markov E=    -405.4744974     t=    87718.5
Qu      23534 E=     -388.9577588860 steps=  814 RMS= 0.96093E-03 Markov E=    -405.4744974     t=    87721.1
Qu      23535 E=     -405.7945379408 steps=  480 RMS= 0.83312E-03 Markov E=    -405.4744974     t=    87722.5
Qu      23536 E=     -397.3523711993 steps=  471 RMS= 0.75344E-03 Markov E=    -405.7945379     t=    87723.9
Qu      23537 E=     -403.9399882449 steps=  831 RMS= 0.99865E-03 Markov E=    -405.7945379     t=    87726.8
Qu      23538 E=     -399.0745870268 steps=  558 RMS= 0.79043E-03 Markov E=    -405.7945379     t=    87728.6
Qu      23539 E=     -395.3806048409 steps=  656 RMS= 0.90172E-03 Markov E=    -405.7945379     t=    87730.8
WARNING - Quench   23540  did not converge
Qu      23540 E=   924619.8861078196 steps=10000 RMS= 0.11126     Markov E=    -405.7945379     t=    87774.2
Qu      23541 E=     -381.5340017761 steps=  781 RMS= 0.78245E-03 Markov E=    -405.7945379     t=    87776.7
Qu      23542 E=     -405.7940992953 steps=  417 RMS= 0.82537E-03 Markov E=    -405.7945379     t=    87777.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23543  did not converge
Qu      23543 E=     -401.8088392681 steps=  994 RMS= 0.51666E-02 Markov E=    -405.7940993     t=    87781.6
Qu      23544 E=     -401.6752614528 steps=  652 RMS= 0.98463E-03 Markov E=    -405.7940993     t=    87783.7
Qu      23545 E=     -398.8897133267 steps=  728 RMS= 0.97226E-03 Markov E=    -405.7940993     t=    87786.1
Qu      23546 E=     -404.3963007867 steps=  474 RMS= 0.87417E-03 Markov E=    -405.7940993     t=    87787.5
Qu      23547 E=     -405.7940800728 steps=  463 RMS= 0.94150E-03 Markov E=    -405.7940993     t=    87788.8
Qu      23548 E=     -405.7941018023 steps=  440 RMS= 0.85077E-03 Markov E=    -405.7940801     t=    87790.1
Qu      23549 E=     -405.7940626672 steps=  437 RMS= 0.99823E-03 Markov E=    -405.7941018     t=    87791.3
Qu      23550 E=     -384.8261866048 steps=  837 RMS= 0.92893E-03 Markov E=    -405.7940627     t=    87794.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23551  did not converge
Qu      23551 E=   147263.6808277310 steps= 4146 RMS= 0.21863E-02 Markov E=    -405.7940627     t=    87812.4
WARNING - Quench   23552  did not converge
Qu      23552 E=  1446579.0505363320 steps=10000 RMS= 0.29153     Markov E=    -405.7940627     t=    87855.2
Qu      23553 E=     -400.7135658907 steps=  484 RMS= 0.99001E-03 Markov E=    -405.7940627     t=    87856.6
Qu      23554 E=     -401.6965973860 steps=  499 RMS= 0.96426E-03 Markov E=    -405.7940627     t=    87858.1
Qu      23555 E=     -405.7940786204 steps=  414 RMS= 0.92976E-03 Markov E=    -405.7940627     t=    87859.2
Qu      23556 E=     -397.6812409117 steps=  488 RMS= 0.97824E-03 Markov E=    -405.7940786     t=    87860.6
Qu      23557 E=     -402.1012346029 steps=  454 RMS= 0.82261E-03 Markov E=    -405.7940786     t=    87861.9
Qu      23558 E=     -401.0560100553 steps=  622 RMS= 0.97691E-03 Markov E=    -405.7940786     t=    87864.0
Qu      23559 E=     -401.0517078529 steps=  378 RMS= 0.79503E-03 Markov E=    -401.0560101     t=    87865.0
Qu      23560 E=     -398.3940756349 steps=  522 RMS= 0.92769E-03 Markov E=    -401.0517079     t=    87866.6
Qu      23561 E=     -391.4052618675 steps=  737 RMS= 0.99662E-03 Markov E=    -401.0517079     t=    87869.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23562  did not converge
Qu      23562 E=   698000.1290718275 steps= 8121 RMS= 0.11855E-02 Markov E=    -401.0517079     t=    87904.5
Qu      23563 E=     -403.1350545436 steps=  816 RMS= 0.92737E-03 Markov E=    -401.0517079     t=    87907.3
Qu      23564 E=     -377.0077777202 steps=  880 RMS= 0.91035E-03 Markov E=    -403.1350545     t=    87910.5
Qu      23565 E=     -397.1572696645 steps=  489 RMS= 0.93872E-03 Markov E=    -403.1350545     t=    87912.0
Qu      23566 E=     -396.6769332108 steps=  544 RMS= 0.96678E-03 Markov E=    -403.1350545     t=    87913.6
Qu      23567 E=     -395.7165144815 steps=  965 RMS= 0.83842E-03 Markov E=    -403.1350545     t=    87917.0
Qu      23568 E=     1916.3526603676 steps=  680 RMS= 0.97770E-03 Markov E=    -403.1350545     t=    87919.3
Qu      23569 E=     -392.9772593382 steps=  857 RMS= 0.90051E-03 Markov E=    -403.1350545     t=    87922.2
Qu      23570 E=     -387.8698846184 steps=  752 RMS= 0.96557E-03 Markov E=    -403.1350545     t=    87924.6
Qu      23571 E=     -399.6848821901 steps=  715 RMS= 0.89584E-03 Markov E=    -403.1350545     t=    87927.1
Qu      23572 E=   416559.0103311074 steps= 6300 RMS= 0.53145E-03 Markov E=    -403.1350545     t=    87955.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23573  did not converge
Qu      23573 E=  2583724.9358442680 steps= 7241 RMS= 0.71636E-01 Markov E=    -403.1350545     t=    87987.6
Qu      23574 E=     -390.4986594767 steps=  527 RMS= 0.85609E-03 Markov E=    -403.1350545     t=    87989.2
WARNING - Quench   23575  did not converge
Qu      23575 E=  1006199.7168762080 steps=10000 RMS=  2.1959     Markov E=    -403.1350545     t=    88031.6
Qu      23576 E=     -393.5443777488 steps=  702 RMS= 0.87647E-03 Markov E=    -403.1350545     t=    88033.9
Qu      23577 E=     -380.1579854654 steps= 1155 RMS= 0.44180E-03 Markov E=    -403.1350545     t=    88038.3
Qu      23578 E=     -391.3389961800 steps=  762 RMS= 0.83550E-03 Markov E=    -403.1350545     t=    88040.9
Qu      23579 E=     -387.2263728846 steps=  960 RMS= 0.89382E-03 Markov E=    -403.1350545     t=    88044.4
Qu      23580 E=     -389.4643134101 steps=  797 RMS= 0.92611E-03 Markov E=    -403.1350545     t=    88047.1
Qu      23581 E=     -400.1818476591 steps=  489 RMS= 0.99049E-03 Markov E=    -403.1350545     t=    88048.6
Qu      23582 E=     -402.4087570253 steps=  895 RMS= 0.92709E-03 Markov E=    -403.1350545     t=    88051.8
Qu      23583 E=     -396.0285196032 steps=  926 RMS= 0.97063E-03 Markov E=    -403.1350545     t=    88055.2
Qu      23584 E=     -382.2178846629 steps=  686 RMS= 0.97598E-03 Markov E=    -403.1350545     t=    88057.3
Qu      23585 E=     -386.1954864529 steps=  777 RMS= 0.87107E-03 Markov E=    -403.1350545     t=    88060.0
Qu      23586 E=     -394.1247497028 steps=  602 RMS= 0.83398E-03 Markov E=    -403.1350545     t=    88061.9
Qu      23587 E=     -405.8159155333 steps=  702 RMS= 0.77514E-03 Markov E=    -403.1350545     t=    88064.3
Qu      23588 E=     -402.8866915600 steps=  672 RMS= 0.98367E-03 Markov E=    -405.8159155     t=    88066.5
Qu      23589 E=     2087.3258138061 steps=  451 RMS= 0.97346E-03 Markov E=    -402.8866916     t=    88067.8
Qu      23590 E=     -391.3832884774 steps=  602 RMS= 0.93949E-03 Markov E=    -402.8866916     t=    88069.7
Qu      23591 E=     2099.7345202121 steps=  674 RMS= 0.89272E-03 Markov E=    -402.8866916     t=    88071.9
Qu      23592 E=     -380.2379132765 steps=  892 RMS= 0.67246E-03 Markov E=    -402.8866916     t=    88075.1
Qu      23593 E=     -391.0974167099 steps=  729 RMS= 0.95190E-03 Markov E=    -402.8866916     t=    88077.6
Qu      23594 E=     -389.8921363674 steps=  445 RMS= 0.79237E-03 Markov E=    -402.8866916     t=    88078.9
Qu      23595 E=     -394.8690268863 steps=  541 RMS= 0.95864E-03 Markov E=    -402.8866916     t=    88080.5
Qu      23596 E=     -384.7130937084 steps=  472 RMS= 0.98500E-03 Markov E=    -402.8866916     t=    88081.9
Qu      23597 E=     -399.1668899125 steps=  517 RMS= 0.69646E-03 Markov E=    -402.8866916     t=    88083.4
Qu      23598 E=     -403.8314475982 steps=  528 RMS= 0.71668E-03 Markov E=    -402.8866916     t=    88085.0
Qu      23599 E=     -398.8527879875 steps=  623 RMS= 0.98023E-03 Markov E=    -403.8314476     t=    88087.0
Qu      23600 E=     -399.3024633293 steps=  728 RMS= 0.83467E-03 Markov E=    -403.8314476     t=    88089.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      23601 E=     -398.6824676791 steps=  677 RMS= 0.73349E-03 Markov E=    -403.8314476     t=    88091.8
Qu      23602 E=     -403.8310175575 steps=  453 RMS= 0.63477E-03 Markov E=    -403.8314476     t=    88093.1
Qu      23603 E=     3273.7876226500 steps=  861 RMS= 0.99493E-03 Markov E=    -403.8310176     t=    88096.1
Qu      23604 E=     -372.2602372057 steps=  715 RMS= 0.93396E-03 Markov E=    -403.8310176     t=    88098.3
Qu      23605 E=     -403.6786189442 steps=  727 RMS= 0.89313E-03 Markov E=    -403.8310176     t=    88100.8
Qu      23606 E=     -398.2371311544 steps=  612 RMS= 0.88305E-03 Markov E=    -403.6786189     t=    88102.7
Qu      23607 E=     -382.0694227511 steps=  719 RMS= 0.95575E-03 Markov E=    -398.2371312     t=    88105.0
Qu      23608 E=     -397.9289742842 steps=  610 RMS= 0.61527E-03 Markov E=    -398.2371312     t=    88107.0
Qu      23609 E=     -388.1346734309 steps=  784 RMS= 0.88267E-03 Markov E=    -397.9289743     t=    88109.7
Qu      23610 E=     -398.7685253798 steps=  656 RMS= 0.95613E-03 Markov E=    -397.9289743     t=    88111.8
Qu      23611 E=     -381.8659229437 steps=  723 RMS= 0.99968E-03 Markov E=    -398.7685254     t=    88114.0
Qu      23612 E=     -399.5419613282 steps=  687 RMS= 0.95896E-03 Markov E=    -398.7685254     t=    88116.3
Qu      23613 E=     -380.7007238599 steps=  719 RMS= 0.68961E-03 Markov E=    -399.5419613     t=    88118.7
Qu      23614 E=     -402.3170821815 steps=  408 RMS= 0.94568E-03 Markov E=    -399.5419613     t=    88119.9
Qu      23615 E=     -389.5123828727 steps=  606 RMS= 0.84167E-03 Markov E=    -402.3170822     t=    88121.7
Qu      23616 E=     -402.3421526729 steps=  689 RMS= 0.89392E-03 Markov E=    -402.3170822     t=    88124.0
Qu      23617 E=     -399.9101437968 steps=  874 RMS= 0.77630E-03 Markov E=    -402.3421527     t=    88127.1
Qu      23618 E=     -379.3393007458 steps=  692 RMS= 0.84813E-03 Markov E=    -402.3421527     t=    88129.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23619  did not converge
Qu      23619 E=     -397.8760045996 steps=  993 RMS= 0.57759E-01 Markov E=    -402.3421527     t=    88133.3
Qu      23620 E=     -379.8919314139 steps=  912 RMS= 0.96145E-03 Markov E=    -397.8760046     t=    88136.5
Qu      23621 E=     -397.4317655358 steps=  459 RMS= 0.95836E-03 Markov E=    -397.8760046     t=    88137.8
Qu      23622 E=     3280.3198070662 steps=  721 RMS= 0.85037E-03 Markov E=    -397.4317655     t=    88140.2
Qu      23623 E=     -397.9883854692 steps=  458 RMS= 0.81733E-03 Markov E=    -397.4317655     t=    88141.5
Qu      23624 E=     -399.6965772604 steps=  887 RMS= 0.95924E-03 Markov E=    -397.9883855     t=    88144.7
Qu      23625 E=   146720.5201533742 steps= 7932 RMS= 0.89603E-03 Markov E=    -399.6965773     t=    88180.1
Qu      23626 E=     -400.0334474843 steps=  822 RMS= 0.91924E-03 Markov E=    -399.6965773     t=    88183.0
Qu      23627 E=     -389.3491553951 steps=  937 RMS= 0.97113E-03 Markov E=    -400.0334475     t=    88186.3
WARNING - Quench   23628  did not converge
Qu      23628 E=   969201.3501577242 steps=10000 RMS=  2.1924     Markov E=    -400.0334475     t=    88230.1
Qu      23629 E=     -400.0467060533 steps=  615 RMS= 0.91734E-03 Markov E=    -400.0334475     t=    88232.1
Qu      23630 E=     2101.3637070410 steps=  643 RMS= 0.97812E-03 Markov E=    -400.0467061     t=    88234.2
Qu      23631 E=     -401.1729428643 steps=  486 RMS= 0.84524E-03 Markov E=    -400.0467061     t=    88235.6
Qu      23632 E=     -398.2397541764 steps=  899 RMS= 0.97438E-03 Markov E=    -401.1729429     t=    88238.7
Qu      23633 E=     -401.1729601855 steps=  483 RMS= 0.94123E-03 Markov E=    -401.1729429     t=    88240.0
Qu      23634 E=     -401.1728995211 steps=  472 RMS= 0.98850E-03 Markov E=    -401.1729602     t=    88241.4
Qu      23635 E=     -396.1056282160 steps=  601 RMS= 0.63968E-03 Markov E=    -401.1728995     t=    88243.3
Qu      23636 E=     -400.3704104477 steps=  638 RMS= 0.95050E-03 Markov E=    -401.1728995     t=    88245.4
Qu      23637 E=     -391.4036185168 steps= 1052 RMS= 0.84115E-03 Markov E=    -401.1728995     t=    88249.3
Qu      23638 E=     -401.5878236246 steps= 1279 RMS= 0.90203E-03 Markov E=    -401.1728995     t=    88253.9
Qu      23639 E=     -401.5879535935 steps=  418 RMS= 0.97160E-03 Markov E=    -401.5878236     t=    88255.0
Qu      23640 E=     -386.1297041054 steps=  664 RMS= 0.94980E-03 Markov E=    -401.5879536     t=    88257.1
Qu      23641 E=     -397.0130211663 steps=  842 RMS= 0.96906E-03 Markov E=    -401.5879536     t=    88260.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23642  did not converge
Qu      23642 E=     -395.3487995457 steps=  997 RMS= 0.36822E+09 Markov E=    -401.5879536     t=    88263.7
WARNING - Quench   23643  did not converge
Qu      23643 E=  4383252.4720591260 steps=10000 RMS=  3.5891     Markov E=    -401.5879536     t=    88307.5
Qu      23644 E=     -391.5395229986 steps=  775 RMS= 0.87961E-03 Markov E=    -401.5879536     t=    88310.2
Qu      23645 E=     -379.7069136873 steps=  912 RMS= 0.91611E-03 Markov E=    -401.5879536     t=    88313.1
Qu      23646 E=     -396.7451065341 steps=  490 RMS= 0.78289E-03 Markov E=    -401.5879536     t=    88314.5
Qu      23647 E=     -397.6874678842 steps=  689 RMS= 0.65851E-03 Markov E=    -401.5879536     t=    88316.7
Qu      23648 E=     -390.6483889628 steps=  804 RMS= 0.70121E-03 Markov E=    -401.5879536     t=    88319.2
Qu      23649 E=     -401.6097352785 steps=  728 RMS= 0.59596E-03 Markov E=    -401.5879536     t=    88321.6
Qu      23650 E=     -380.4725165758 steps=  700 RMS= 0.98489E-03 Markov E=    -401.6097353     t=    88323.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      23651 E=     -398.4647144404 steps=  733 RMS= 0.82624E-03 Markov E=    -401.6097353     t=    88326.3
Qu      23652 E=     -401.3746582231 steps=  881 RMS= 0.91099E-03 Markov E=    -401.6097353     t=    88329.4
Qu      23653 E=     -382.6571604080 steps=  656 RMS= 0.73355E-03 Markov E=    -401.6097353     t=    88331.5
Qu      23654 E=     -393.3285410317 steps=  713 RMS= 0.86775E-03 Markov E=    -401.6097353     t=    88333.9
Qu      23655 E=     -390.5437517953 steps=  574 RMS= 0.72512E-03 Markov E=    -401.6097353     t=    88335.7
Qu      23656 E=     -384.0559485853 steps=  492 RMS= 0.93728E-03 Markov E=    -401.6097353     t=    88337.1
Qu      23657 E=     -390.4984309818 steps=  571 RMS= 0.94404E-03 Markov E=    -401.6097353     t=    88338.9
Qu      23658 E=     -391.2756770849 steps=  640 RMS= 0.82602E-03 Markov E=    -401.6097353     t=    88341.0
Qu      23659 E=     -401.5878106210 steps=  540 RMS= 0.93012E-03 Markov E=    -401.6097353     t=    88342.6
Qu      23660 E=     -386.3032104905 steps=  586 RMS= 0.94969E-03 Markov E=    -401.5878106     t=    88344.4
WARNING - Quench   23661  did not converge
Qu      23661 E=   402469.4837572820 steps=10000 RMS= 0.37123     Markov E=    -401.5878106     t=    88387.0
Qu      23662 E=     -394.0880563888 steps=  650 RMS= 0.93564E-03 Markov E=    -401.5878106     t=    88389.1
Qu      23663 E=     -383.6833236529 steps= 1145 RMS= 0.81679E-03 Markov E=    -401.5878106     t=    88392.9
Qu      23664 E=     -399.0368692783 steps= 1155 RMS= 0.88215E-03 Markov E=    -401.5878106     t=    88397.2
Qu      23665 E=     -401.5878175183 steps=  734 RMS= 0.60798E-03 Markov E=    -401.5878106     t=    88399.6
Qu      23666 E=     -401.5878144724 steps=  449 RMS= 0.67579E-03 Markov E=    -401.5878175     t=    88400.9
Qu      23667 E=     -401.8924219461 steps=  786 RMS= 0.69996E-03 Markov E=    -401.5878145     t=    88403.5
Qu      23668 E=     -401.7245071200 steps=  855 RMS= 0.64668E-03 Markov E=    -401.8924219     t=    88406.4
Qu      23669 E=     -401.5878221905 steps=  693 RMS= 0.79488E-03 Markov E=    -401.8924219     t=    88408.8
WARNING - Quench   23670  did not converge
Qu      23670 E=   969216.1331134114 steps=10000 RMS= 0.22480     Markov E=    -401.8924219     t=    88452.2
Qu      23671 E=     -392.0162899234 steps= 1254 RMS= 0.90075E-03 Markov E=    -401.8924219     t=    88456.8
Qu      23672 E=     -384.6907180721 steps=  755 RMS= 0.69384E-03 Markov E=    -401.8924219     t=    88459.4
Qu      23673 E=     3323.7649753127 steps=  999 RMS= 0.68885E-03 Markov E=    -401.8924219     t=    88462.9
Qu      23674 E=     -404.6516103728 steps= 1002 RMS= 0.92835E-03 Markov E=    -401.8924219     t=    88466.5
Qu      23675 E=     -404.3974614280 steps=  519 RMS= 0.89597E-03 Markov E=    -404.6516104     t=    88468.1
Qu      23676 E=     -390.9124136853 steps=  641 RMS= 0.88461E-03 Markov E=    -404.3974614     t=    88470.1
Qu      23677 E=     -402.4266365908 steps=  819 RMS= 0.98378E-03 Markov E=    -404.3974614     t=    88472.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23678  did not converge
Qu      23678 E=   419029.4565843670 steps= 7224 RMS= 0.33265E-02 Markov E=    -404.3974614     t=    88504.5
Qu      23679 E=     -404.6592713445 steps=  568 RMS= 0.93123E-03 Markov E=    -404.3974614     t=    88506.2
Qu      23680 E=     -400.2546049036 steps=  585 RMS= 0.89965E-03 Markov E=    -404.6592713     t=    88508.1
Qu      23681 E=     -387.9834133139 steps=  900 RMS= 0.98522E-03 Markov E=    -404.6592713     t=    88511.1
Qu      23682 E=     -395.7535959290 steps=  576 RMS= 0.80531E-03 Markov E=    -404.6592713     t=    88512.9
Qu      23683 E=     -404.3974966008 steps=  832 RMS= 0.79386E-03 Markov E=    -404.6592713     t=    88515.8
Qu      23684 E=     -397.3458627123 steps=  460 RMS= 0.97915E-03 Markov E=    -404.3974966     t=    88517.1
Qu      23685 E=     -389.3812575516 steps=  581 RMS= 0.79908E-03 Markov E=    -404.3974966     t=    88518.9
Qu      23686 E=     -404.3974431648 steps=  644 RMS= 0.99398E-03 Markov E=    -404.3974966     t=    88521.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23687  did not converge
Qu      23687 E=     -397.2759242135 steps=  993 RMS= 0.13704E-01 Markov E=    -404.3974432     t=    88524.7
Qu      23688 E=     -404.2451189209 steps=  576 RMS= 0.95724E-03 Markov E=    -404.3974432     t=    88526.5
Qu      23689 E=     -404.9068412516 steps=  772 RMS= 0.80466E-03 Markov E=    -404.3974432     t=    88529.2
Qu      23690 E=     -389.5755362040 steps=  854 RMS= 0.76459E-03 Markov E=    -404.9068413     t=    88532.1
Qu      23691 E=     -404.3973723880 steps=  649 RMS= 0.90735E-03 Markov E=    -404.9068413     t=    88534.2
Qu      23692 E=     -404.9165887219 steps=  458 RMS= 0.95277E-03 Markov E=    -404.3973724     t=    88535.4
Qu      23693 E=     -404.9166381228 steps=  667 RMS= 0.79290E-03 Markov E=    -404.9165887     t=    88537.6
Qu      23694 E=     -401.1271074135 steps=  688 RMS= 0.98551E-03 Markov E=    -404.9166381     t=    88539.9
Qu      23695 E=     -397.0410096005 steps=  647 RMS= 0.85415E-03 Markov E=    -401.1271074     t=    88542.0
Qu      23696 E=     3281.8395981730 steps=  839 RMS= 0.81148E-03 Markov E=    -401.1271074     t=    88545.0
Qu      23697 E=     -397.6247292954 steps=  713 RMS= 0.96890E-03 Markov E=    -401.1271074     t=    88547.4
Qu      23698 E=     -401.5200872437 steps=  809 RMS= 0.96906E-03 Markov E=    -401.1271074     t=    88550.1
Qu      23699 E=     -401.9761873535 steps= 1191 RMS= 0.92125E-03 Markov E=    -401.5200872     t=    88554.5
Qu      23700 E=     -399.4938866585 steps=  869 RMS= 0.94193E-03 Markov E=    -401.9761874     t=    88557.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      23701 E=     -401.9789123793 steps=  757 RMS= 0.64740E-03 Markov E=    -401.9761874     t=    88560.3
Qu      23702 E=     -379.5635991523 steps=  846 RMS= 0.86850E-03 Markov E=    -401.9789124     t=    88563.3
Qu      23703 E=     -393.0108872773 steps=  761 RMS= 0.91143E-03 Markov E=    -401.9789124     t=    88565.9
Qu      23704 E=     -399.8832491812 steps=  660 RMS= 0.65027E-03 Markov E=    -401.9789124     t=    88568.0
Qu      23705 E=     -394.8491830966 steps=  810 RMS= 0.92652E-03 Markov E=    -399.8832492     t=    88570.9
Qu      23706 E=     -395.8254151456 steps=  701 RMS= 0.95670E-03 Markov E=    -399.8832492     t=    88573.1
Qu      23707 E=     -386.7340697695 steps=  928 RMS= 0.98538E-03 Markov E=    -399.8832492     t=    88576.4
Qu      23708 E=     -391.9639737494 steps=  498 RMS= 0.98555E-03 Markov E=    -399.8832492     t=    88577.9
Qu      23709 E=     -383.6927554528 steps=  786 RMS= 0.91712E-03 Markov E=    -399.8832492     t=    88580.3
Qu      23710 E=     -380.4975824005 steps=  781 RMS= 0.95896E-03 Markov E=    -399.8832492     t=    88582.8
Qu      23711 E=     -400.0175384408 steps=  454 RMS= 0.43789E-03 Markov E=    -399.8832492     t=    88584.0
Qu      23712 E=     -401.9761717133 steps=  643 RMS= 0.73587E-03 Markov E=    -400.0175384     t=    88586.0
Qu      23713 E=     3275.7255853235 steps=  943 RMS= 0.60343E-03 Markov E=    -401.9761717     t=    88589.4
Qu      23714 E=     -392.7667070760 steps=  979 RMS= 0.56142E-03 Markov E=    -401.9761717     t=    88592.9
Qu      23715 E=     -395.4292138953 steps=  664 RMS= 0.84593E-03 Markov E=    -401.9761717     t=    88595.0
Qu      23716 E=     -404.4398039090 steps=  617 RMS= 0.86354E-03 Markov E=    -401.9761717     t=    88597.0
Qu      23717 E=     3314.1908382684 steps=  826 RMS= 0.78155E-03 Markov E=    -404.4398039     t=    88600.0
Qu      23718 E=     -394.4321201710 steps=  532 RMS= 0.90531E-03 Markov E=    -404.4398039     t=    88601.6
Qu      23719 E=     -390.9331871983 steps=  657 RMS= 0.87516E-03 Markov E=    -404.4398039     t=    88603.7
Qu      23720 E=     -399.5236048371 steps=  743 RMS= 0.97916E-03 Markov E=    -404.4398039     t=    88606.3
Qu      23721 E=     -388.1460903900 steps=  710 RMS= 0.93500E-03 Markov E=    -404.4398039     t=    88608.7
Qu      23722 E=     -404.6727700290 steps=  851 RMS= 0.83652E-03 Markov E=    -404.4398039     t=    88611.6
Qu      23723 E=     -387.8233906632 steps=  702 RMS= 0.82004E-03 Markov E=    -404.6727700     t=    88613.9
Qu      23724 E=     -399.9398509304 steps=  885 RMS= 0.94523E-03 Markov E=    -404.6727700     t=    88617.0
Qu      23725 E=     -375.8871481317 steps=  845 RMS= 0.93487E-03 Markov E=    -399.9398509     t=    88619.8
Qu      23726 E=     -397.8773646924 steps=  875 RMS= 0.54557E-03 Markov E=    -399.9398509     t=    88622.8
Qu      23727 E=     -402.5057138820 steps=  875 RMS= 0.78793E-03 Markov E=    -399.9398509     t=    88625.9
Qu      23728 E=     -402.4168817243 steps=  663 RMS= 0.81493E-03 Markov E=    -402.5057139     t=    88628.1
Qu      23729 E=     -402.4168649153 steps=  469 RMS= 0.99199E-03 Markov E=    -402.4168817     t=    88629.5
Qu      23730 E=     -393.9980736923 steps=  770 RMS= 0.86610E-03 Markov E=    -402.4168649     t=    88632.0
Qu      23731 E=     -397.8706498858 steps=  941 RMS= 0.75657E-03 Markov E=    -402.4168649     t=    88635.5
WARNING - Quench   23732  did not converge
Qu      23732 E=   974467.4855765725 steps=10000 RMS= 0.89169     Markov E=    -402.4168649     t=    88679.9
Qu      23733 E=     -397.6132308535 steps=  797 RMS= 0.94263E-03 Markov E=    -402.4168649     t=    88682.6
Qu      23734 E=     -393.6364989103 steps=  890 RMS= 0.73418E-03 Markov E=    -402.4168649     t=    88685.7
Qu      23735 E=     -402.4168770058 steps=  485 RMS= 0.87648E-03 Markov E=    -402.4168649     t=    88687.1
Qu      23736 E=     -399.9265289318 steps=  606 RMS= 0.96279E-03 Markov E=    -402.4168770     t=    88689.0
Qu      23737 E=     -398.0192820927 steps=  820 RMS= 0.90867E-03 Markov E=    -402.4168770     t=    88691.9
Qu      23738 E=     -393.1487395231 steps=  819 RMS= 0.83149E-03 Markov E=    -402.4168770     t=    88694.8
Qu      23739 E=     -398.3202822149 steps=  922 RMS= 0.90912E-03 Markov E=    -402.4168770     t=    88698.0
Qu      23740 E=     -400.4039091009 steps=  535 RMS= 0.91728E-03 Markov E=    -402.4168770     t=    88699.6
Qu      23741 E=     -394.0305071698 steps=  658 RMS= 0.97928E-03 Markov E=    -402.4168770     t=    88701.8
Qu      23742 E=     -388.6961990179 steps=  789 RMS= 0.70133E-03 Markov E=    -402.4168770     t=    88704.4
Qu      23743 E=     -402.4168901363 steps=  640 RMS= 0.77095E-03 Markov E=    -402.4168770     t=    88706.5
Qu      23744 E=     -395.7753142720 steps=  753 RMS= 0.94941E-03 Markov E=    -402.4168901     t=    88709.0
Qu      23745 E=     -402.4168707423 steps=  460 RMS= 0.94738E-03 Markov E=    -402.4168901     t=    88710.4
Qu      23746 E=     -391.1204646503 steps=  851 RMS= 0.97927E-03 Markov E=    -402.4168707     t=    88713.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23747  did not converge
Qu      23747 E=     -390.8177649062 steps=  997 RMS= 0.26615     Markov E=    -402.4168707     t=    88716.8
Qu      23748 E=     -379.7703065914 steps=  806 RMS= 0.83545E-03 Markov E=    -402.4168707     t=    88719.3
Qu      23749 E=     -383.6399849910 steps=  746 RMS= 0.95558E-03 Markov E=    -402.4168707     t=    88721.8
Qu      23750 E=     -402.4168874044 steps=  594 RMS= 0.83877E-03 Markov E=    -402.4168707     t=    88723.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      23751 E=     -399.5248024499 steps=  846 RMS= 0.64435E-03 Markov E=    -402.4168874     t=    88726.7
WARNING - Quench   23752  did not converge
Qu      23752 E=  1009163.7085025980 steps=10000 RMS=  2.2144     Markov E=    -402.4168874     t=    88770.2
Qu      23753 E=     -401.6668928001 steps=  468 RMS= 0.97438E-03 Markov E=    -402.4168874     t=    88771.5
Qu      23754 E=     -402.4169683930 steps=  668 RMS= 0.88562E-03 Markov E=    -401.6668928     t=    88773.7
Qu      23755 E=     -387.8402315362 steps=  705 RMS= 0.84434E-03 Markov E=    -402.4169684     t=    88776.0
Qu      23756 E=     -395.0909880688 steps=  595 RMS= 0.92319E-03 Markov E=    -402.4169684     t=    88777.9
Qu      23757 E=     -405.5286376642 steps=  700 RMS= 0.93499E-03 Markov E=    -402.4169684     t=    88780.3
Qu      23758 E=     -400.2354181163 steps=  762 RMS= 0.95403E-03 Markov E=    -405.5286377     t=    88782.8
Qu      23759 E=     -402.2004296808 steps=  515 RMS= 0.95810E-03 Markov E=    -405.5286377     t=    88784.4
Qu      23760 E=     -395.8522671461 steps=  721 RMS= 0.87454E-03 Markov E=    -405.5286377     t=    88786.7
Qu      23761 E=     -384.2361216621 steps=  754 RMS= 0.92346E-03 Markov E=    -405.5286377     t=    88789.1
Qu      23762 E=     -393.8392261015 steps=  651 RMS= 0.84563E-03 Markov E=    -405.5286377     t=    88791.0
Qu      23763 E=     -397.7362272558 steps=  900 RMS= 0.79765E-03 Markov E=    -405.5286377     t=    88794.2
Qu      23764 E=     -398.7776248685 steps=  708 RMS= 0.95821E-03 Markov E=    -405.5286377     t=    88796.6
Qu      23765 E=     2946.7026915375 steps=  890 RMS= 0.69583E-03 Markov E=    -405.5286377     t=    88799.8
Qu      23766 E=     -402.1908335231 steps=  569 RMS= 0.98898E-03 Markov E=    -405.5286377     t=    88801.6
Qu      23767 E=     3308.9690302937 steps=  758 RMS= 0.88345E-03 Markov E=    -405.5286377     t=    88804.1
Qu      23768 E=     -399.8821608326 steps=  567 RMS= 0.92373E-03 Markov E=    -405.5286377     t=    88805.9
Qu      23769 E=     -386.3865015895 steps=  679 RMS= 0.92911E-03 Markov E=    -405.5286377     t=    88808.2
Qu      23770 E=     -382.6883518038 steps=  719 RMS= 0.88753E-03 Markov E=    -405.5286377     t=    88810.4
Qu      23771 E=     -387.1917544494 steps=  608 RMS= 0.99044E-03 Markov E=    -405.5286377     t=    88812.3
Qu      23772 E=     -399.5454245924 steps=  578 RMS= 0.90284E-03 Markov E=    -405.5286377     t=    88814.1
Qu      23773 E=     -398.9344175108 steps=  679 RMS= 0.65608E-03 Markov E=    -405.5286377     t=    88816.3
Qu      23774 E=     -400.4445018745 steps=  629 RMS= 0.73600E-03 Markov E=    -405.5286377     t=    88818.4
Qu      23775 E=     -393.0935127658 steps=  831 RMS= 0.78829E-03 Markov E=    -405.5286377     t=    88821.2
Qu      23776 E=     -403.2692532600 steps=  403 RMS= 0.74767E-03 Markov E=    -405.5286377     t=    88822.3
WARNING - Quench   23777  did not converge
Qu      23777 E=  1271686.5322204790 steps=10000 RMS=  4.4826     Markov E=    -405.5286377     t=    88866.6
Qu      23778 E=     -394.5792694296 steps=  704 RMS= 0.92703E-03 Markov E=    -405.5286377     t=    88868.9
Qu      23779 E=     -402.8722111941 steps=  511 RMS= 0.92341E-03 Markov E=    -405.5286377     t=    88870.4
Qu      23780 E=     -405.5286229039 steps=  436 RMS= 0.91789E-03 Markov E=    -405.5286377     t=    88871.6
Qu      23781 E=     -390.3778749092 steps=  614 RMS= 0.72550E-03 Markov E=    -405.5286229     t=    88873.6
Qu      23782 E=     -397.1785621372 steps=  867 RMS= 0.84321E-03 Markov E=    -405.5286229     t=    88876.7
Qu      23783 E=     -399.6778647495 steps=  553 RMS= 0.91262E-03 Markov E=    -405.5286229     t=    88878.4
Qu      23784 E=     2102.6699310516 steps= 1262 RMS= 0.86914E-03 Markov E=    -405.5286229     t=    88883.1
Qu      23785 E=     -399.3866412858 steps=  806 RMS= 0.81764E-03 Markov E=    -405.5286229     t=    88885.8
Qu      23786 E=     -403.7599536522 steps=  557 RMS= 0.98935E-03 Markov E=    -405.5286229     t=    88887.6
Qu      23787 E=     -405.5286142743 steps=  395 RMS= 0.98798E-03 Markov E=    -405.5286229     t=    88888.6
Qu      23788 E=     -405.5350659363 steps=  643 RMS= 0.89076E-03 Markov E=    -405.5286143     t=    88890.7
Qu      23789 E=     -392.8654450695 steps=  701 RMS= 0.78757E-03 Markov E=    -405.5350659     t=    88893.0
Qu      23790 E=     -402.2774431999 steps=  534 RMS= 0.77326E-03 Markov E=    -405.5350659     t=    88894.6
Qu      23791 E=     -387.2656165956 steps=  731 RMS= 0.92940E-03 Markov E=    -402.2774432     t=    88897.1
Qu      23792 E=     -401.7854702634 steps=  627 RMS= 0.99632E-03 Markov E=    -402.2774432     t=    88899.1
Qu      23793 E=     -399.5966881851 steps=  815 RMS= 0.89735E-03 Markov E=    -402.2774432     t=    88901.9
Qu      23794 E=     -392.7593440653 steps=  598 RMS= 0.98959E-03 Markov E=    -402.2774432     t=    88903.8
Qu      23795 E=     -394.7211014536 steps=  827 RMS= 0.90668E-03 Markov E=    -402.2774432     t=    88906.4
Qu      23796 E=     -402.2838162877 steps=  947 RMS= 0.74571E-03 Markov E=    -402.2774432     t=    88909.8
Qu      23797 E=     -399.4427226853 steps=  580 RMS= 0.75417E-03 Markov E=    -402.2838163     t=    88911.7
Qu      23798 E=     -402.2774079690 steps=  544 RMS= 0.95412E-03 Markov E=    -402.2838163     t=    88913.4
Qu      23799 E=     3319.7948468431 steps=  719 RMS= 0.91981E-03 Markov E=    -402.2774080     t=    88915.8
WARNING - Quench   23800  did not converge
Qu      23800 E=  4679073.6012695350 steps=10000 RMS=  5.1263     Markov E=    -402.2774080     t=    88960.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      23801 E=     -402.2774154332 steps=  466 RMS= 0.95883E-03 Markov E=    -402.2774080     t=    88961.5
Qu      23802 E=     -402.1908098771 steps=  691 RMS= 0.86768E-03 Markov E=    -402.2774154     t=    88963.9
Qu      23803 E=     -401.6685386049 steps=  880 RMS= 0.84777E-03 Markov E=    -402.1908099     t=    88967.0
WARNING - Quench   23804  did not converge
Qu      23804 E=   943610.4969358430 steps=10000 RMS= 0.45925     Markov E=    -402.1908099     t=    89010.5
Qu      23805 E=     -403.2723184205 steps=  501 RMS= 0.94518E-03 Markov E=    -402.1908099     t=    89011.9
Qu      23806 E=     -399.6768622083 steps=  518 RMS= 0.86210E-03 Markov E=    -403.2723184     t=    89013.5
Qu      23807 E=     -401.8984147933 steps=  673 RMS= 0.95049E-03 Markov E=    -403.2723184     t=    89015.7
Qu      23808 E=     -396.1722225915 steps=  757 RMS= 0.91192E-03 Markov E=    -403.2723184     t=    89018.4
Qu      23809 E=     -399.0141640107 steps=  699 RMS= 0.96021E-03 Markov E=    -403.2723184     t=    89020.7
Qu      23810 E=     -403.2692605044 steps=  393 RMS= 0.90661E-03 Markov E=    -403.2723184     t=    89021.7
Qu      23811 E=     2790.2088415273 steps=  915 RMS= 0.90265E-03 Markov E=    -403.2692605     t=    89025.1
Qu      23812 E=     -390.1578136247 steps=  530 RMS= 0.86096E-03 Markov E=    -403.2692605     t=    89026.6
Qu      23813 E=     -403.1710639977 steps=  717 RMS= 0.72149E-03 Markov E=    -403.2692605     t=    89029.1
Qu      23814 E=     -403.2120864572 steps=  642 RMS= 0.88383E-03 Markov E=    -403.1710640     t=    89031.1
Qu      23815 E=     -396.1727484571 steps=  960 RMS= 0.90430E-03 Markov E=    -403.2120865     t=    89034.6
Qu      23816 E=     -402.3438215738 steps=  657 RMS= 0.98325E-03 Markov E=    -403.2120865     t=    89036.7
Qu      23817 E=     3319.6222932788 steps=  575 RMS= 0.93660E-03 Markov E=    -403.2120865     t=    89038.6
Qu      23818 E=     -397.4429691684 steps=  482 RMS= 0.98456E-03 Markov E=    -403.2120865     t=    89039.9
Qu      23819 E=     -399.3213448504 steps=  737 RMS= 0.84976E-03 Markov E=    -403.2120865     t=    89042.4
Qu      23820 E=     -399.5858976167 steps=  527 RMS= 0.99247E-03 Markov E=    -403.2120865     t=    89044.0
Qu      23821 E=     -403.1710584924 steps=  425 RMS= 0.93153E-03 Markov E=    -403.2120865     t=    89045.2
Qu      23822 E=     -402.2582666990 steps=  671 RMS= 0.83715E-03 Markov E=    -403.1710585     t=    89047.5
Qu      23823 E=     -399.2936222907 steps=  687 RMS= 0.95446E-03 Markov E=    -402.2582667     t=    89049.8
Qu      23824 E=     -400.8787784120 steps=  698 RMS= 0.95540E-03 Markov E=    -402.2582667     t=    89052.1
Qu      23825 E=     -395.6422883334 steps= 1237 RMS= 0.78047E-03 Markov E=    -402.2582667     t=    89056.8
Qu      23826 E=     -402.2582801087 steps=  476 RMS= 0.93764E-03 Markov E=    -402.2582667     t=    89058.2
Qu      23827 E=     -382.3053320241 steps=  715 RMS= 0.91729E-03 Markov E=    -402.2582801     t=    89060.5
Qu      23828 E=     -402.2895603345 steps=  487 RMS= 0.98778E-03 Markov E=    -402.2582801     t=    89061.9
Qu      23829 E=     2938.4588767389 steps=  653 RMS= 0.95326E-03 Markov E=    -402.2895603     t=    89064.1
Qu      23830 E=     -395.4679457304 steps= 1084 RMS= 0.83763E-03 Markov E=    -402.2895603     t=    89068.0
Qu      23831 E=     -386.5593672443 steps=  608 RMS= 0.84094E-03 Markov E=    -402.2895603     t=    89069.9
Qu      23832 E=     -404.5100793663 steps=  503 RMS= 0.97668E-03 Markov E=    -402.2895603     t=    89071.5
Qu      23833 E=     -398.5725119852 steps=  458 RMS= 0.90674E-03 Markov E=    -404.5100794     t=    89072.8
Qu      23834 E=     2104.9395917021 steps=  875 RMS= 0.80751E-03 Markov E=    -404.5100794     t=    89075.9
Qu      23835 E=     2989.2477388112 steps=  765 RMS= 0.89516E-03 Markov E=    -404.5100794     t=    89078.5
Qu      23836 E=     -406.0314164827 steps=  530 RMS= 0.86936E-03 Markov E=    -404.5100794     t=    89080.1
Qu      23837 E=     -406.0314118217 steps=  616 RMS= 0.63341E-03 Markov E=    -406.0314165     t=    89082.1
Qu      23838 E=     -405.2020398488 steps=  476 RMS= 0.83346E-03 Markov E=    -406.0314118     t=    89083.5
WARNING - Quench   23839  did not converge
Qu      23839 E=  1068583.0999628150 steps=10000 RMS=  2.6338     Markov E=    -405.2020398     t=    89127.4
Qu      23840 E=     -395.3899695282 steps=  452 RMS= 0.96362E-03 Markov E=    -405.2020398     t=    89128.6
Qu      23841 E=     -402.1938007938 steps=  797 RMS= 0.95551E-03 Markov E=    -405.2020398     t=    89131.4
Qu      23842 E=   145920.3670202382 steps= 4855 RMS= 0.71353E-03 Markov E=    -405.2020398     t=    89152.4
Qu      23843 E=     -380.1186952525 steps=  838 RMS= 0.88240E-03 Markov E=    -405.2020398     t=    89155.3
Qu      23844 E=     -405.2169469924 steps=  609 RMS= 0.81995E-03 Markov E=    -405.2020398     t=    89157.3
Qu      23845 E=     -404.6174787017 steps=  543 RMS= 0.85845E-03 Markov E=    -405.2169470     t=    89159.0
Qu      23846 E=     -400.6364427281 steps=  447 RMS= 0.99447E-03 Markov E=    -405.2169470     t=    89160.2
Qu      23847 E=     3272.4615083239 steps=  857 RMS= 0.77220E-03 Markov E=    -405.2169470     t=    89163.3
Qu      23848 E=     -406.0278447901 steps=  538 RMS= 0.97151E-03 Markov E=    -405.2169470     t=    89164.9
WARNING - Quench   23849  did not converge
Qu      23849 E=  1458369.7552955720 steps=10000 RMS=  2.5350     Markov E=    -406.0278448     t=    89209.6
Qu      23850 E=     -391.8699061574 steps=  899 RMS= 0.88179E-03 Markov E=    -406.0278448     t=    89212.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      23851 E=     -403.2279017342 steps=  588 RMS= 0.72724E-03 Markov E=    -406.0278448     t=    89214.5
Qu      23852 E=     -399.7807288766 steps=  682 RMS= 0.89431E-03 Markov E=    -406.0278448     t=    89216.8
Qu      23853 E=     -397.2423426912 steps=  389 RMS= 0.67323E-03 Markov E=    -406.0278448     t=    89217.8
Qu      23854 E=   146716.5607028246 steps= 4607 RMS= 0.70859E-03 Markov E=    -406.0278448     t=    89238.1
Qu      23855 E=     1564.5190150492 steps=  772 RMS= 0.99034E-03 Markov E=    -406.0278448     t=    89240.4
Qu      23856 E=     -405.3067532006 steps=  775 RMS= 0.84088E-03 Markov E=    -406.0278448     t=    89243.1
Qu      23857 E=     -391.1812556159 steps=  721 RMS= 0.76924E-03 Markov E=    -405.3067532     t=    89245.5
Qu      23858 E=     -398.9621751916 steps=  753 RMS= 0.94390E-03 Markov E=    -405.3067532     t=    89248.0
Qu      23859 E=     -403.2278191583 steps=  413 RMS= 0.88408E-03 Markov E=    -405.3067532     t=    89249.2
Qu      23860 E=     -389.0650756090 steps=  840 RMS= 0.87577E-03 Markov E=    -405.3067532     t=    89252.2
Qu      23861 E=     -405.1447778702 steps=  605 RMS= 0.66272E-03 Markov E=    -405.3067532     t=    89254.1
Qu      23862 E=     -397.0894454423 steps=  521 RMS= 0.95793E-03 Markov E=    -405.1447779     t=    89255.6
Qu      23863 E=     -405.5816156708 steps=  497 RMS= 0.95091E-03 Markov E=    -405.1447779     t=    89257.1
Qu      23864 E=     -398.9600837258 steps=  746 RMS= 0.88520E-03 Markov E=    -405.5816157     t=    89259.6
Qu      23865 E=     -400.8522770490 steps=  880 RMS= 0.59546E-03 Markov E=    -405.5816157     t=    89262.6
Qu      23866 E=     -392.1397888001 steps=  675 RMS= 0.86644E-03 Markov E=    -405.5816157     t=    89264.8
Qu      23867 E=     -403.7989949243 steps=  695 RMS= 0.90252E-03 Markov E=    -405.5816157     t=    89267.2
Qu      23868 E=     -401.8408145260 steps=  488 RMS= 0.86200E-03 Markov E=    -405.5816157     t=    89268.7
Qu      23869 E=     -396.2432472396 steps=  737 RMS= 0.83240E-03 Markov E=    -405.5816157     t=    89271.1
WARNING - Quench   23870  did not converge
Qu      23870 E=  4679067.2610751980 steps=10000 RMS=  6.5855     Markov E=    -405.5816157     t=    89315.5
Qu      23871 E=     -405.5816111640 steps=  514 RMS= 0.85048E-03 Markov E=    -405.5816157     t=    89317.0
Qu      23872 E=     -406.0313958372 steps=  463 RMS= 0.98568E-03 Markov E=    -405.5816112     t=    89318.3
Qu      23873 E=     -406.0314138309 steps=  593 RMS= 0.88055E-03 Markov E=    -406.0313958     t=    89320.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23874  did not converge
Qu      23874 E=   560907.5595347662 steps= 9611 RMS= 0.42065E-02 Markov E=    -406.0314138     t=    89362.1
Qu      23875 E=     -406.0313995832 steps=  410 RMS= 0.89357E-03 Markov E=    -406.0314138     t=    89363.2
Qu      23876 E=     -402.9716577954 steps=  708 RMS= 0.76041E-03 Markov E=    -406.0313996     t=    89365.6
Qu      23877 E=     -400.0851879332 steps=  825 RMS= 0.88159E-03 Markov E=    -406.0313996     t=    89368.5
Qu      23878 E=     -402.1819373768 steps=  930 RMS= 0.70796E-03 Markov E=    -406.0313996     t=    89371.8
Qu      23879 E=     -402.1835330525 steps=  707 RMS= 0.76503E-03 Markov E=    -406.0313996     t=    89374.2
Qu      23880 E=     -406.0314151138 steps=  476 RMS= 0.75487E-03 Markov E=    -406.0313996     t=    89375.6
Qu      23881 E=     -404.6722887048 steps=  467 RMS= 0.62469E-03 Markov E=    -406.0314151     t=    89377.0
Qu      23882 E=     -406.0314045949 steps=  472 RMS= 0.75893E-03 Markov E=    -406.0314151     t=    89378.3
Qu      23883 E=     -405.2020492645 steps= 1012 RMS= 0.56571E-03 Markov E=    -406.0314046     t=    89382.1
Qu      23884 E=     -394.5714889497 steps=  658 RMS= 0.79390E-03 Markov E=    -405.2020493     t=    89384.2
Qu      23885 E=     -403.2278511852 steps=  437 RMS= 0.89701E-03 Markov E=    -405.2020493     t=    89385.4
Qu      23886 E=     -406.0314196347 steps=  441 RMS= 0.83244E-03 Markov E=    -405.2020493     t=    89386.7
Qu      23887 E=   146661.4689006424 steps= 4177 RMS= 0.62950E-03 Markov E=    -406.0314196     t=    89404.5
Qu      23888 E=     -403.2275957139 steps=  677 RMS= 0.95720E-03 Markov E=    -406.0314196     t=    89406.7
Qu      23889 E=     -397.2136014814 steps=  820 RMS= 0.91878E-03 Markov E=    -406.0314196     t=    89409.6
Qu      23890 E=     -406.7984952405 steps=  420 RMS= 0.95470E-03 Markov E=    -406.0314196     t=    89410.8
Qu      23891 E=     -389.4442580954 steps=  867 RMS= 0.89899E-03 Markov E=    -406.7984952     t=    89413.8
Qu      23892 E=     -401.9460183827 steps=  694 RMS= 0.93924E-03 Markov E=    -406.7984952     t=    89416.1
Qu      23893 E=     -401.9088817417 steps=  643 RMS= 0.88496E-03 Markov E=    -406.7984952     t=    89418.6
Qu      23894 E=     -402.0220817331 steps=  812 RMS= 0.65896E-03 Markov E=    -406.7984952     t=    89422.2
Qu      23895 E=     -405.9887535982 steps=  575 RMS= 0.99048E-03 Markov E=    -406.7984952     t=    89424.4
Qu      23896 E=     -406.7472789947 steps=  556 RMS= 0.86695E-03 Markov E=    -405.9887536     t=    89426.6
Qu      23897 E=     3276.7619222342 steps=  749 RMS= 0.62616E-03 Markov E=    -406.7472790     t=    89429.5
Qu      23898 E=     -404.6407641805 steps=  662 RMS= 0.87576E-03 Markov E=    -406.7472790     t=    89432.0
Qu      23899 E=     -384.7822624322 steps=  597 RMS= 0.92661E-03 Markov E=    -406.7472790     t=    89434.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23900  did not converge
Qu      23900 E=  1014336.1869212990 steps= 8404 RMS= 0.16109E-01 Markov E=    -406.7472790     t=    89481.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      23901 E=     -406.7985458670 steps=  421 RMS= 0.95005E-03 Markov E=    -406.7472790     t=    89482.7
Qu      23902 E=     -401.1421310350 steps=  857 RMS= 0.90722E-03 Markov E=    -406.7985459     t=    89486.3
Qu      23903 E=     -381.9982387548 steps=  693 RMS= 0.84360E-03 Markov E=    -401.1421310     t=    89489.0
Qu      23904 E=     -405.8749865321 steps=  585 RMS= 0.90629E-03 Markov E=    -401.1421310     t=    89491.1
Qu      23905 E=     -396.6330695729 steps=  891 RMS= 0.91751E-03 Markov E=    -405.8749865     t=    89495.0
Qu      23906 E=     -405.6482785872 steps=  478 RMS= 0.91110E-03 Markov E=    -405.8749865     t=    89496.6
Qu      23907 E=     -405.6771203195 steps=  745 RMS= 0.85925E-03 Markov E=    -405.6482786     t=    89499.8
Qu      23908 E=     -397.5830840006 steps=  843 RMS= 0.99636E-03 Markov E=    -405.6771203     t=    89503.4
Qu      23909 E=     -405.6581768110 steps=  601 RMS= 0.90464E-03 Markov E=    -405.6771203     t=    89505.7
Qu      23910 E=     -405.6485068678 steps=  602 RMS= 0.82564E-03 Markov E=    -405.6581768     t=    89508.0
Qu      23911 E=     -404.1321056294 steps=  669 RMS= 0.83418E-03 Markov E=    -405.6485069     t=    89510.7
Qu      23912 E=     -397.5089058823 steps=  605 RMS= 0.91348E-03 Markov E=    -405.6485069     t=    89513.1
Qu      23913 E=     -405.7973970219 steps=  462 RMS= 0.96626E-03 Markov E=    -405.6485069     t=    89514.6
Qu      23914 E=     -403.6796499958 steps=  539 RMS= 0.95361E-03 Markov E=    -405.7973970     t=    89516.6
Qu      23915 E=     -403.4127295014 steps=  739 RMS= 0.81303E-03 Markov E=    -405.7973970     t=    89519.6
Qu      23916 E=     -398.8524358750 steps=  924 RMS= 0.73781E-03 Markov E=    -403.4127295     t=    89523.5
Qu      23917 E=     -404.6380551015 steps=  583 RMS= 0.98675E-03 Markov E=    -403.4127295     t=    89525.7
Qu      23918 E=     -402.4118580178 steps=  830 RMS= 0.66147E-03 Markov E=    -404.6380551     t=    89529.1
Qu      23919 E=     -402.4450078459 steps=  983 RMS= 0.56482E-03 Markov E=    -404.6380551     t=    89533.4
Qu      23920 E=     -403.2263499950 steps=  456 RMS= 0.90861E-03 Markov E=    -404.6380551     t=    89534.9
Qu      23921 E=     -375.2732832718 steps=  764 RMS= 0.91146E-03 Markov E=    -403.2263500     t=    89538.0
Qu      23922 E=     -401.2722805200 steps=  539 RMS= 0.84433E-03 Markov E=    -403.2263500     t=    89539.9
Qu      23923 E=     -403.2264187703 steps=  509 RMS= 0.68210E-03 Markov E=    -403.2263500     t=    89541.7
Qu      23924 E=     -402.8786008018 steps=  638 RMS= 0.79122E-03 Markov E=    -403.2264188     t=    89544.2
Qu      23925 E=     -402.8712237495 steps=  538 RMS= 0.91671E-03 Markov E=    -402.8786008     t=    89546.1
Qu      23926 E=     -396.4812040087 steps=  550 RMS= 0.81975E-03 Markov E=    -402.8712237     t=    89548.0
Qu      23927 E=     -389.8824716580 steps=  711 RMS= 0.95142E-03 Markov E=    -402.8712237     t=    89550.9
Qu      23928 E=     -402.8785686282 steps=  604 RMS= 0.93935E-03 Markov E=    -402.8712237     t=    89553.2
Qu      23929 E=     -396.3600059028 steps=  456 RMS= 0.75639E-03 Markov E=    -402.8785686     t=    89554.6
Qu      23930 E=     -403.3235495433 steps=  589 RMS= 0.95432E-03 Markov E=    -402.8785686     t=    89556.8
Qu      23931 E=     -398.3324064302 steps=  606 RMS= 0.83458E-03 Markov E=    -403.3235495     t=    89559.1
Qu      23932 E=     -404.6484480977 steps=  670 RMS= 0.97414E-03 Markov E=    -403.3235495     t=    89561.7
Qu      23933 E=     -402.8933922907 steps=  659 RMS= 0.89081E-03 Markov E=    -404.6484481     t=    89564.2
Qu      23934 E=     -386.5330792073 steps=  669 RMS= 0.69367E-03 Markov E=    -404.6484481     t=    89566.8
Qu      23935 E=     -404.6378774445 steps=  463 RMS= 0.98359E-03 Markov E=    -404.6484481     t=    89568.3
Qu      23936 E=     -403.6562828075 steps=  824 RMS= 0.98229E-03 Markov E=    -404.6378774     t=    89571.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23937  did not converge
Qu      23937 E=     -402.7740219728 steps=  993 RMS= 0.21277E-01 Markov E=    -404.6378774     t=    89576.4
Qu      23938 E=     -403.4740928729 steps=  715 RMS= 0.59820E-03 Markov E=    -404.6378774     t=    89579.4
Qu      23939 E=     -399.1407826051 steps=  807 RMS= 0.90786E-03 Markov E=    -404.6378774     t=    89582.8
Qu      23940 E=     -404.6086563648 steps=  793 RMS= 0.95185E-03 Markov E=    -404.6378774     t=    89586.2
Qu      23941 E=     -403.7754753183 steps=  909 RMS= 0.96440E-03 Markov E=    -404.6086564     t=    89590.2
Qu      23942 E=     -393.8762707444 steps=  725 RMS= 0.99441E-03 Markov E=    -403.7754753     t=    89593.1
Qu      23943 E=     -377.4346923368 steps=  882 RMS= 0.70542E-03 Markov E=    -403.7754753     t=    89596.9
Qu      23944 E=     -391.0173952996 steps=  655 RMS= 0.93666E-03 Markov E=    -403.7754753     t=    89599.5
Qu      23945 E=     -403.7755329120 steps=  783 RMS= 0.82798E-03 Markov E=    -403.7754753     t=    89602.8
Qu      23946 E=     -399.4651238880 steps=  770 RMS= 0.89884E-03 Markov E=    -403.7755329     t=    89605.9
Qu      23947 E=     -402.5939913162 steps=  851 RMS= 0.82812E-03 Markov E=    -403.7755329     t=    89609.4
Qu      23948 E=     -382.4784466620 steps=  927 RMS= 0.85018E-03 Markov E=    -402.5939913     t=    89613.1
Qu      23949 E=     -402.5938447086 steps=  688 RMS= 0.83020E-03 Markov E=    -402.5939913     t=    89615.8
Qu      23950 E=     -399.4521606771 steps=  584 RMS= 0.89297E-03 Markov E=    -402.5938447     t=    89618.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      23951 E=     -402.0910893329 steps=  846 RMS= 0.87591E-03 Markov E=    -402.5938447     t=    89621.6
Qu      23952 E=     -402.5939834120 steps=  852 RMS= 0.49911E-03 Markov E=    -402.0910893     t=    89625.2
Qu      23953 E=     -402.5938544721 steps=  708 RMS= 0.62921E-03 Markov E=    -402.5939834     t=    89628.1
Qu      23954 E=     -386.4287235897 steps=  773 RMS= 0.71826E-03 Markov E=    -402.5938545     t=    89631.1
Qu      23955 E=     -402.5937377698 steps=  491 RMS= 0.88492E-03 Markov E=    -402.5938545     t=    89632.8
Qu      23956 E=     -402.5937496699 steps=  899 RMS= 0.88939E-03 Markov E=    -402.5937378     t=    89636.8
Qu      23957 E=     -403.4067894516 steps=  612 RMS= 0.94101E-03 Markov E=    -402.5937497     t=    89639.1
Qu      23958 E=     -386.4591357300 steps=  825 RMS= 0.86496E-03 Markov E=    -403.4067895     t=    89642.5
Qu      23959 E=     -402.2537241756 steps=  824 RMS= 0.84621E-03 Markov E=    -403.4067895     t=    89645.9
Qu      23960 E=     -392.6790932383 steps=  635 RMS= 0.94135E-03 Markov E=    -402.2537242     t=    89648.4
Qu      23961 E=     -403.3746720571 steps=  849 RMS= 0.69253E-03 Markov E=    -402.2537242     t=    89652.1
Qu      23962 E=     1916.5258079066 steps=  536 RMS= 0.92910E-03 Markov E=    -403.3746721     t=    89654.0
Qu      23963 E=     -394.5567397330 steps=  906 RMS= 0.89324E-03 Markov E=    -403.3746721     t=    89657.9
Qu      23964 E=     -402.5493187611 steps=  918 RMS= 0.98367E-03 Markov E=    -403.3746721     t=    89661.8
Qu      23965 E=     -384.5407188119 steps=  801 RMS= 0.76972E-03 Markov E=    -402.5493188     t=    89665.1
Qu      23966 E=     -403.3591318433 steps=  747 RMS= 0.55720E-03 Markov E=    -402.5493188     t=    89668.1
Qu      23967 E=     -397.6552716367 steps=  652 RMS= 0.97736E-03 Markov E=    -403.3591318     t=    89670.6
Qu      23968 E=     -403.3632352179 steps=  599 RMS= 0.95160E-03 Markov E=    -403.3591318     t=    89672.8
Qu      23969 E=     -403.3579187350 steps=  593 RMS= 0.80560E-03 Markov E=    -403.3632352     t=    89675.0
Qu      23970 E=     -402.5466338154 steps=  713 RMS= 0.61538E-03 Markov E=    -403.3579187     t=    89678.0
Qu      23971 E=     -399.6948547388 steps=  881 RMS= 0.73861E-03 Markov E=    -403.3579187     t=    89681.8
Qu      23972 E=     -403.3578625483 steps=  496 RMS= 0.87749E-03 Markov E=    -403.3579187     t=    89683.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   23973  did not converge
Qu      23973 E=     -390.8767781063 steps=  997 RMS=  289.58     Markov E=    -403.3578625     t=    89687.8
Qu      23974 E=     -396.8327064418 steps=  935 RMS= 0.82351E-03 Markov E=    -403.3578625     t=    89691.8
Qu      23975 E=     -395.3280192621 steps=  690 RMS= 0.92008E-03 Markov E=    -403.3578625     t=    89694.5
Qu      23976 E=     -394.2385879465 steps= 1199 RMS= 0.97306E-03 Markov E=    -403.3578625     t=    89700.1
WARNING - Quench   23977  did not converge
Qu      23977 E=  1268541.5806724880 steps=10000 RMS=  4.5356     Markov E=    -403.3578625     t=    89756.9
Qu      23978 E=     -403.3631950963 steps=  464 RMS= 0.94172E-03 Markov E=    -403.3578625     t=    89758.4
Qu      23979 E=     -404.8150505338 steps=  636 RMS= 0.72630E-03 Markov E=    -403.3631951     t=    89760.9
Qu      23980 E=     -403.3714705559 steps=  751 RMS= 0.97664E-03 Markov E=    -404.8150505     t=    89764.0
Qu      23981 E=     -405.0476123199 steps=  681 RMS= 0.86559E-03 Markov E=    -403.3714706     t=    89766.7
Qu      23982 E=     -391.3925931640 steps=  509 RMS= 0.98111E-03 Markov E=    -405.0476123     t=    89768.4
Qu      23983 E=     -399.0162657158 steps=  753 RMS= 0.93355E-03 Markov E=    -405.0476123     t=    89771.6
Qu      23984 E=     3285.5450524632 steps=  849 RMS= 0.97961E-03 Markov E=    -405.0476123     t=    89775.1
Qu      23985 E=     -389.4220102615 steps=  800 RMS= 0.85851E-03 Markov E=    -405.0476123     t=    89778.1
Qu      23986 E=     -405.0383137233 steps=  702 RMS= 0.91291E-03 Markov E=    -405.0476123     t=    89781.0
Qu      23987 E=     -403.3567089791 steps=  489 RMS= 0.84558E-03 Markov E=    -405.0383137     t=    89782.6
Qu      23988 E=     -403.3627252895 steps=  753 RMS= 0.96241E-03 Markov E=    -405.0383137     t=    89785.7
Qu      23989 E=     -395.5153700341 steps=  704 RMS= 0.82699E-03 Markov E=    -405.0383137     t=    89788.4
Qu      23990 E=     -393.4187570248 steps=  799 RMS= 0.69747E-03 Markov E=    -405.0383137     t=    89791.9
Qu      23991 E=     -381.6045813838 steps=  717 RMS= 0.50115E-03 Markov E=    -405.0383137     t=    89794.8
Qu      23992 E=     -396.4243880936 steps=  485 RMS= 0.93744E-03 Markov E=    -405.0383137     t=    89796.5
Qu      23993 E=     -400.2844458277 steps=  851 RMS= 0.91811E-03 Markov E=    -405.0383137     t=    89800.1
Qu      23994 E=     -394.6364770541 steps=  653 RMS= 0.73439E-03 Markov E=    -405.0383137     t=    89802.7
Qu      23995 E=     -398.4569610556 steps=  734 RMS= 0.86563E-03 Markov E=    -405.0383137     t=    89805.8
Qu      23996 E=     -401.1785587936 steps=  521 RMS= 0.99778E-03 Markov E=    -405.0383137     t=    89807.7
Qu      23997 E=     -405.8497150137 steps=  641 RMS= 0.93895E-03 Markov E=    -405.0383137     t=    89810.2
Qu      23998 E=     -394.2099965913 steps=  775 RMS= 0.83156E-03 Markov E=    -405.8497150     t=    89813.4
Qu      23999 E=     -403.3632681423 steps=  627 RMS= 0.83515E-03 Markov E=    -405.8497150     t=    89815.9
Qu      24000 E=     -400.3228282418 steps=  511 RMS= 0.81410E-03 Markov E=    -405.8497150     t=    89817.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      24001 E=     -384.6732779242 steps=  869 RMS= 0.93159E-03 Markov E=    -405.8497150     t=    89821.2
Qu      24002 E=     -392.9298841536 steps=  838 RMS= 0.88942E-03 Markov E=    -405.8497150     t=    89824.9
Qu      24003 E=     -396.1716186506 steps=  515 RMS= 0.86191E-03 Markov E=    -405.8497150     t=    89826.7
Qu      24004 E=     -393.1074991072 steps=  607 RMS= 0.97562E-03 Markov E=    -405.8497150     t=    89829.1
Qu      24005 E=     -403.7067193018 steps=  383 RMS= 0.96073E-03 Markov E=    -405.8497150     t=    89830.2
Qu      24006 E=     -367.2628852782 steps=  570 RMS= 0.96290E-03 Markov E=    -405.8497150     t=    89832.2
Qu      24007 E=     3304.8886755113 steps=  851 RMS= 0.97308E-03 Markov E=    -405.8497150     t=    89835.8
Qu      24008 E=     -396.0594558365 steps=  483 RMS= 0.93089E-03 Markov E=    -405.8497150     t=    89837.5
Qu      24009 E=     2110.6061873053 steps=  912 RMS= 0.90207E-03 Markov E=    -405.8497150     t=    89841.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24010  did not converge
Qu      24010 E=   564761.5267116507 steps= 5444 RMS= 0.51836E-02 Markov E=    -405.8497150     t=    89871.5
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      24011 E=     -406.1158816213 steps=  470 RMS= 0.74950E-03 Markov E=    -405.8497150     t=    89873.1
Qu      24012 E=     -399.8593809325 steps=  666 RMS= 0.91920E-03 Markov E=    -406.1158816     t=    89875.6
Qu      24013 E=     -374.5413303539 steps=  766 RMS= 0.86280E-03 Markov E=    -406.1158816     t=    89878.5
Qu      24014 E=     -398.2339730159 steps=  772 RMS= 0.88954E-03 Markov E=    -406.1158816     t=    89881.8
Qu      24015 E=     -406.1158921716 steps=  465 RMS= 0.84524E-03 Markov E=    -406.1158816     t=    89883.3
Qu      24016 E=     -397.2921919434 steps=  653 RMS= 0.67025E-03 Markov E=    -406.1158922     t=    89885.8
Qu      24017 E=     3291.0866066222 steps=  781 RMS= 0.90163E-03 Markov E=    -406.1158922     t=    89889.1
Qu      24018 E=     -406.1162097092 steps=  466 RMS= 0.66342E-03 Markov E=    -406.1158922     t=    89890.6
Qu      24019 E=     -397.4384571594 steps=  936 RMS= 0.94604E-03 Markov E=    -406.1162097     t=    89894.8
Qu      24020 E=     -406.4117133992 steps=  390 RMS= 0.96422E-03 Markov E=    -406.1162097     t=    89896.0
Qu      24021 E=     1564.8047189797 steps=  726 RMS= 0.90338E-03 Markov E=    -406.4117134     t=    89898.9
Qu      24022 E=     -401.0822989180 steps=  523 RMS= 0.90423E-03 Markov E=    -406.4117134     t=    89900.8
Qu      24023 E=     -403.5238600405 steps= 1165 RMS= 0.72995E-03 Markov E=    -406.4117134     t=    89906.0
Qu      24024 E=     2102.2272203705 steps=  803 RMS= 0.88176E-03 Markov E=    -406.4117134     t=    89909.5
Qu      24025 E=     -400.4329847261 steps=  503 RMS= 0.68637E-03 Markov E=    -406.4117134     t=    89911.3
Qu      24026 E=     -391.1347544249 steps=  605 RMS= 0.92917E-03 Markov E=    -406.4117134     t=    89913.6
Qu      24027 E=     -403.3348240197 steps=  802 RMS= 0.93497E-03 Markov E=    -406.4117134     t=    89917.0
Qu      24028 E=     -399.6690589859 steps=  613 RMS= 0.82252E-03 Markov E=    -406.4117134     t=    89919.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24029  did not converge
Qu      24029 E=     3272.7058301342 steps=  989 RMS= 0.73898E-01 Markov E=    -406.4117134     t=    89924.0
Qu      24030 E=     -399.1847052828 steps=  850 RMS= 0.70317E-03 Markov E=    -406.4117134     t=    89927.5
Qu      24031 E=     -392.7299221290 steps=  874 RMS= 0.70044E-03 Markov E=    -406.4117134     t=    89931.1
Qu      24032 E=     -406.4125405625 steps=  774 RMS= 0.88524E-03 Markov E=    -406.4117134     t=    89934.4
Qu      24033 E=     -397.6807797273 steps=  388 RMS= 0.87559E-03 Markov E=    -406.4125406     t=    89935.5
Qu      24034 E=     2088.7472119827 steps= 1131 RMS= 0.87878E-03 Markov E=    -406.4125406     t=    89940.9
Qu      24035 E=     -406.1097649889 steps=  558 RMS= 0.92322E-03 Markov E=    -406.4125406     t=    89942.9
Qu      24036 E=     -391.8945387941 steps=  789 RMS= 0.71167E-03 Markov E=    -406.1097650     t=    89946.2
Qu      24037 E=     -392.0004883374 steps=  995 RMS= 0.80982E-03 Markov E=    -406.1097650     t=    89950.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24038  did not converge
Qu      24038 E=     -403.7667686451 steps=  965 RMS= 0.53924E-01 Markov E=    -406.1097650     t=    89955.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24039  did not converge
Qu      24039 E=     -387.1122595441 steps=  996 RMS=  60.746     Markov E=    -406.1097650     t=    89959.5
Qu      24040 E=     -389.8625964992 steps=  600 RMS= 0.95730E-03 Markov E=    -406.1097650     t=    89961.7
Qu      24041 E=     -406.1158912882 steps=  631 RMS= 0.76437E-03 Markov E=    -406.1097650     t=    89964.1
Qu      24042 E=     -390.5828035692 steps=  678 RMS= 0.92110E-03 Markov E=    -406.1158913     t=    89966.7
Qu      24043 E=     3281.9210207426 steps= 1082 RMS= 0.96559E-03 Markov E=    -406.1158913     t=    89971.5
Qu      24044 E=     -382.7389185507 steps=  721 RMS= 0.83187E-03 Markov E=    -406.1158913     t=    89974.4
Qu      24045 E=     -398.6890410826 steps=  920 RMS= 0.94178E-03 Markov E=    -406.1158913     t=    89978.2
Qu      24046 E=     -400.9914438275 steps=  547 RMS= 0.99518E-03 Markov E=    -406.1158913     t=    89980.2
Qu      24047 E=     -391.4698012622 steps=  621 RMS= 0.99724E-03 Markov E=    -406.1158913     t=    89982.6
Qu      24048 E=     -398.9160777415 steps=  670 RMS= 0.92188E-03 Markov E=    -406.1158913     t=    89985.3
Qu      24049 E=     -389.0379141768 steps=  802 RMS= 0.98363E-03 Markov E=    -406.1158913     t=    89988.6
Qu      24050 E=     -406.1158613273 steps=  602 RMS= 0.90521E-03 Markov E=    -406.1158913     t=    89990.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24051  did not converge
Qu      24051 E=   605133.6533599026 steps=  314 RMS=  6519.0     Markov E=    -406.1158613     t=    89992.4
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      24052 E=     -396.2800356818 steps=  785 RMS= 0.74191E-03 Markov E=    -406.1158613     t=    89995.6
Qu      24053 E=     -406.1158869055 steps=  496 RMS= 0.97429E-03 Markov E=    -406.1158613     t=    89997.3
Qu      24054 E=     2084.7924094592 steps=  509 RMS= 0.84590E-03 Markov E=    -406.1158869     t=    89999.1
Qu      24055 E=     -394.8342664200 steps=  744 RMS= 0.89368E-03 Markov E=    -406.1158869     t=    90002.1
Qu      24056 E=     -400.9962136223 steps=  475 RMS= 0.99987E-03 Markov E=    -406.1158869     t=    90003.7
Qu      24057 E=     -392.8352657839 steps=  640 RMS= 0.78500E-03 Markov E=    -406.1158869     t=    90006.2
Qu      24058 E=     -391.0980987897 steps= 1130 RMS= 0.96218E-03 Markov E=    -406.1158869     t=    90011.0
Qu      24059 E=     -387.1542991173 steps=  942 RMS= 0.68877E-03 Markov E=    -406.1158869     t=    90015.0
Qu      24060 E=     -400.4113813768 steps=  680 RMS= 0.89887E-03 Markov E=    -406.1158869     t=    90017.7
Qu      24061 E=     -406.4117615226 steps=  629 RMS= 0.79182E-03 Markov E=    -406.1158869     t=    90020.1
Qu      24062 E=     -394.5376114003 steps=  564 RMS= 0.94413E-03 Markov E=    -406.4117615     t=    90022.1
Qu      24063 E=     2122.7822869447 steps=  971 RMS= 0.89920E-03 Markov E=    -406.4117615     t=    90026.4
Qu      24064 E=     -400.5451176883 steps=  555 RMS= 0.98187E-03 Markov E=    -406.4117615     t=    90028.4
Qu      24065 E=     -388.1144677555 steps=  664 RMS= 0.87450E-03 Markov E=    -406.4117615     t=    90030.9
Qu      24066 E=     -402.8981532191 steps=  510 RMS= 0.89675E-03 Markov E=    -406.4117615     t=    90032.6
Qu      24067 E=     -406.1158728295 steps=  751 RMS= 0.76783E-03 Markov E=    -402.8981532     t=    90035.8
Qu      24068 E=     -393.7302051099 steps=  617 RMS= 0.62702E-03 Markov E=    -406.1158728     t=    90038.0
Qu      24069 E=     -399.7390682203 steps=  902 RMS= 0.56698E-03 Markov E=    -406.1158728     t=    90041.3
Qu      24070 E=     2086.9582856632 steps=  516 RMS= 0.78676E-03 Markov E=    -406.1158728     t=    90042.8
Qu      24071 E=     -400.9035538759 steps=  923 RMS= 0.92242E-03 Markov E=    -406.1158728     t=    90046.2
Qu      24072 E=     -400.1400126066 steps=  421 RMS= 0.97522E-03 Markov E=    -406.1158728     t=    90047.3
Qu      24073 E=     -402.1602930646 steps=  881 RMS= 0.97376E-03 Markov E=    -406.1158728     t=    90050.4
Qu      24074 E=     -404.4077836158 steps=  762 RMS= 0.97618E-03 Markov E=    -406.1158728     t=    90053.1
Qu      24075 E=     -406.4117417462 steps=  494 RMS= 0.89314E-03 Markov E=    -406.1158728     t=    90054.6
Qu      24076 E=     -386.1381976514 steps=  808 RMS= 0.97515E-03 Markov E=    -406.4117417     t=    90057.1
Qu      24077 E=     -404.7060882189 steps=  619 RMS= 0.89897E-03 Markov E=    -406.4117417     t=    90059.2
Qu      24078 E=     -379.3149466686 steps=  861 RMS= 0.99131E-03 Markov E=    -406.4117417     t=    90062.3
Qu      24079 E=     -404.9817393034 steps=  656 RMS= 0.71683E-03 Markov E=    -406.4117417     t=    90064.4
Qu      24080 E=     3315.0263747862 steps=  722 RMS= 0.95163E-03 Markov E=    -406.4117417     t=    90066.8
WARNING - Quench   24081  did not converge
Qu      24081 E=   974474.8871332521 steps=10000 RMS=  1.1941     Markov E=    -406.4117417     t=    90110.5
Qu      24082 E=     -389.4281550241 steps=  744 RMS= 0.91873E-03 Markov E=    -406.4117417     t=    90112.9
Qu      24083 E=     -394.1896172321 steps=  702 RMS= 0.84536E-03 Markov E=    -406.4117417     t=    90115.3
Qu      24084 E=     -400.7194534191 steps=  452 RMS= 0.86457E-03 Markov E=    -406.4117417     t=    90116.6
Qu      24085 E=     -406.4357739155 steps=  605 RMS= 0.81541E-03 Markov E=    -406.4117417     t=    90118.5
Qu      24086 E=     -404.0023768290 steps=  479 RMS= 0.96094E-03 Markov E=    -406.4357739     t=    90119.9
Qu      24087 E=     -398.7389593125 steps=  562 RMS= 0.87080E-03 Markov E=    -404.0023768     t=    90121.6
Qu      24088 E=     -385.8393830071 steps=  665 RMS= 0.70480E-03 Markov E=    -404.0023768     t=    90123.7
Qu      24089 E=     -396.6020038456 steps=  397 RMS= 0.94661E-03 Markov E=    -404.0023768     t=    90124.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24090  did not converge
Qu      24090 E=     -386.1102832473 steps=  983 RMS=  3.6434     Markov E=    -404.0023768     t=    90128.2
Qu      24091 E=     -397.4081872663 steps=  593 RMS= 0.95832E-03 Markov E=    -404.0023768     t=    90130.1
Qu      24092 E=     -395.6679210090 steps=  475 RMS= 0.92309E-03 Markov E=    -404.0023768     t=    90131.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24093  did not converge
Qu      24093 E=     -394.8719362553 steps=  995 RMS=  1476.7     Markov E=    -404.0023768     t=    90135.0
Qu      24094 E=     2104.9296710725 steps=  562 RMS= 0.97459E-03 Markov E=    -404.0023768     t=    90136.8
Qu      24095 E=     -398.8151671431 steps=  642 RMS= 0.96302E-03 Markov E=    -404.0023768     t=    90139.0
Qu      24096 E=     -376.1344918748 steps=  801 RMS= 0.59729E-03 Markov E=    -404.0023768     t=    90141.5
Qu      24097 E=     -391.9269393193 steps=  953 RMS= 0.70212E-03 Markov E=    -404.0023768     t=    90144.8
Qu      24098 E=     -400.6652815509 steps=  732 RMS= 0.93100E-03 Markov E=    -404.0023768     t=    90147.2
Qu      24099 E=     -398.3033178902 steps=  420 RMS= 0.78844E-03 Markov E=    -404.0023768     t=    90148.4
Qu      24100 E=     -387.2448008872 steps=  804 RMS= 0.94206E-03 Markov E=    -398.3033179     t=    90151.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      24101 E=     -393.8205523632 steps=  806 RMS= 0.67240E-03 Markov E=    -398.3033179     t=    90153.9
Qu      24102 E=     -401.0336173848 steps=  441 RMS= 0.86266E-03 Markov E=    -398.3033179     t=    90155.1
Qu      24103 E=     -395.0963577694 steps=  765 RMS= 0.92399E-03 Markov E=    -401.0336174     t=    90157.8
Qu      24104 E=     -398.6367596264 steps=  849 RMS= 0.78219E-03 Markov E=    -401.0336174     t=    90160.6
Qu      24105 E=     -396.2786881027 steps=  513 RMS= 0.91408E-03 Markov E=    -398.6367596     t=    90162.1
Qu      24106 E=     -395.8920028337 steps=  508 RMS= 0.95889E-03 Markov E=    -398.6367596     t=    90163.7
Qu      24107 E=     -401.1394873798 steps=  492 RMS= 0.81809E-03 Markov E=    -398.6367596     t=    90165.1
Qu      24108 E=     -395.0773333945 steps=  758 RMS= 0.97112E-03 Markov E=    -401.1394874     t=    90167.7
Qu      24109 E=     -399.7801049913 steps=  753 RMS= 0.64795E-03 Markov E=    -401.1394874     t=    90170.3
Qu      24110 E=     -400.5193464930 steps= 1430 RMS= 0.94973E-03 Markov E=    -401.1394874     t=    90175.6
Qu      24111 E=     -397.8692996467 steps=  692 RMS= 0.98417E-03 Markov E=    -401.1394874     t=    90177.9
Qu      24112 E=     -392.7768454493 steps=  868 RMS= 0.79136E-03 Markov E=    -401.1394874     t=    90181.0
Qu      24113 E=     -394.6121714380 steps=  836 RMS= 0.84797E-03 Markov E=    -401.1394874     t=    90183.9
Qu      24114 E=     -396.8795289994 steps=  766 RMS= 0.93987E-03 Markov E=    -401.1394874     t=    90186.5
Qu      24115 E=     -394.7352074412 steps=  571 RMS= 0.80427E-03 Markov E=    -401.1394874     t=    90188.2
Qu      24116 E=     -401.1440681704 steps=  726 RMS= 0.64863E-03 Markov E=    -401.1394874     t=    90190.6
Qu      24117 E=     -399.5188328020 steps=  377 RMS= 0.98028E-03 Markov E=    -401.1440682     t=    90191.7
Qu      24118 E=     -401.1395066689 steps=  572 RMS= 0.80294E-03 Markov E=    -401.1440682     t=    90193.4
Qu      24119 E=     -398.8250215085 steps= 1273 RMS= 0.89640E-03 Markov E=    -401.1395067     t=    90197.9
Qu      24120 E=     -400.9891792618 steps=  678 RMS= 0.87445E-03 Markov E=    -401.1395067     t=    90200.1
Qu      24121 E=     -399.9728269584 steps=  734 RMS= 0.76521E-03 Markov E=    -400.9891793     t=    90202.6
Qu      24122 E=     -401.1395116838 steps=  544 RMS= 0.98717E-03 Markov E=    -400.9891793     t=    90204.2
Qu      24123 E=     -401.1395041143 steps=  658 RMS= 0.86601E-03 Markov E=    -401.1395117     t=    90206.4
Qu      24124 E=     -394.5048318446 steps=  888 RMS= 0.95671E-03 Markov E=    -401.1395041     t=    90209.7
Qu      24125 E=     -401.0145175753 steps=  675 RMS= 0.80004E-03 Markov E=    -401.1395041     t=    90211.9
Qu      24126 E=     -400.8657228446 steps=  416 RMS= 0.82867E-03 Markov E=    -401.0145176     t=    90213.0
Qu      24127 E=     -401.0336342449 steps=  359 RMS= 0.85401E-03 Markov E=    -401.0145176     t=    90213.9
Qu      24128 E=     -401.0336687592 steps=  663 RMS= 0.83373E-03 Markov E=    -401.0336342     t=    90216.2
Qu      24129 E=     -397.8834071116 steps=  687 RMS= 0.77052E-03 Markov E=    -401.0336688     t=    90218.4
Qu      24130 E=     -395.4838251399 steps=  790 RMS= 0.68274E-03 Markov E=    -397.8834071     t=    90221.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24131  did not converge
Qu      24131 E=     -387.7808534552 steps=  987 RMS= 0.30742E+10 Markov E=    -395.4838251     t=    90224.7
Qu      24132 E=     -391.8935504254 steps=  857 RMS= 0.66035E-03 Markov E=    -395.4838251     t=    90227.7
Qu      24133 E=     -379.7073859799 steps=  806 RMS= 0.73278E-03 Markov E=    -395.4838251     t=    90230.3
Qu      24134 E=     -395.4838191373 steps=  469 RMS= 0.93081E-03 Markov E=    -395.4838251     t=    90231.7
Qu      24135 E=     -397.3293812087 steps=  669 RMS= 0.76423E-03 Markov E=    -395.4838191     t=    90233.9
Qu      24136 E=     -399.4058896216 steps=  883 RMS= 0.91943E-03 Markov E=    -397.3293812     t=    90237.0
Qu      24137 E=     -399.8005488923 steps=  672 RMS= 0.85377E-03 Markov E=    -399.4058896     t=    90239.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24138  did not converge
Qu      24138 E=     -391.6103970982 steps=  995 RMS= 0.85981E-01 Markov E=    -399.8005489     t=    90242.6
Qu      24139 E=     -394.4858739899 steps=  881 RMS= 0.86109E-03 Markov E=    -399.8005489     t=    90245.7
Qu      24140 E=     -399.9731730777 steps=  465 RMS= 0.99122E-03 Markov E=    -399.8005489     t=    90246.9
WARNING - Quench   24141  did not converge
Qu      24141 E=  1455806.7349766530 steps=10000 RMS= 0.20387     Markov E=    -399.9731731     t=    90289.9
Qu      24142 E=     -395.4475548445 steps=  816 RMS= 0.83909E-03 Markov E=    -399.9731731     t=    90292.7
Qu      24143 E=     -395.4035793338 steps=  819 RMS= 0.72747E-03 Markov E=    -399.9731731     t=    90295.5
Qu      24144 E=     -392.8330356603 steps=  841 RMS= 0.97414E-03 Markov E=    -399.9731731     t=    90298.4
Qu      24145 E=     -399.9731509935 steps=  431 RMS= 0.84029E-03 Markov E=    -399.9731731     t=    90299.6
Qu      24146 E=     -399.9563932489 steps=  922 RMS= 0.97853E-03 Markov E=    -399.9731510     t=    90302.8
Qu      24147 E=     -399.9731456471 steps=  760 RMS= 0.90927E-03 Markov E=    -399.9563932     t=    90305.4
Qu      24148 E=     -382.7659951740 steps= 1079 RMS= 0.91212E-03 Markov E=    -399.9731456     t=    90309.2
Qu      24149 E=     -397.7254343537 steps=  553 RMS= 0.91662E-03 Markov E=    -399.9731456     t=    90310.8
Qu      24150 E=     -396.7241723101 steps= 1137 RMS= 0.98543E-03 Markov E=    -399.9731456     t=    90314.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      24151 E=     -399.9729042195 steps=  656 RMS= 0.97657E-03 Markov E=    -399.9731456     t=    90317.1
Qu      24152 E=     -396.4998772360 steps=  528 RMS= 0.91952E-03 Markov E=    -399.9729042     t=    90318.6
Qu      24153 E=     -397.6290022353 steps=  716 RMS= 0.86866E-03 Markov E=    -399.9729042     t=    90321.0
Qu      24154 E=     -387.6329658500 steps=  885 RMS= 0.83443E-03 Markov E=    -399.9729042     t=    90324.1
Qu      24155 E=     -397.7167290559 steps=  844 RMS= 0.83097E-03 Markov E=    -399.9729042     t=    90327.0
Qu      24156 E=     -399.7701939742 steps=  837 RMS= 0.76944E-03 Markov E=    -399.9729042     t=    90329.9
Qu      24157 E=     -399.1945388101 steps=  719 RMS= 0.92962E-03 Markov E=    -399.7701940     t=    90332.3
Qu      24158 E=     -399.7236829530 steps=  492 RMS= 0.98806E-03 Markov E=    -399.7701940     t=    90333.7
Qu      24159 E=     -393.9581010405 steps=  550 RMS= 0.88555E-03 Markov E=    -399.7236830     t=    90335.3
Qu      24160 E=     -391.9444542050 steps=  880 RMS= 0.93701E-03 Markov E=    -399.7236830     t=    90338.4
Qu      24161 E=     -399.7703152051 steps=  738 RMS= 0.97265E-03 Markov E=    -399.7236830     t=    90340.9
Qu      24162 E=     -399.7702044700 steps=  537 RMS= 0.86271E-03 Markov E=    -399.7703152     t=    90342.5
Qu      24163 E=     -399.7702984918 steps=  497 RMS= 0.99623E-03 Markov E=    -399.7702045     t=    90344.0
Qu      24164 E=     -401.6553599390 steps=  490 RMS= 0.90543E-03 Markov E=    -399.7702985     t=    90345.4
Qu      24165 E=     -394.9226234489 steps=  735 RMS= 0.98379E-03 Markov E=    -401.6553599     t=    90347.9
Qu      24166 E=     -401.6552925341 steps=  438 RMS= 0.86134E-03 Markov E=    -401.6553599     t=    90349.1
Qu      24167 E=     -397.1072310372 steps=  755 RMS= 0.54958E-03 Markov E=    -401.6552925     t=    90351.6
Qu      24168 E=     -396.8859112361 steps=  725 RMS= 0.66626E-03 Markov E=    -401.6552925     t=    90354.1
Qu      24169 E=     -395.5864931752 steps=  779 RMS= 0.89275E-03 Markov E=    -396.8859112     t=    90356.7
Qu      24170 E=     -399.1590369820 steps=  708 RMS= 0.77120E-03 Markov E=    -396.8859112     t=    90359.1
Qu      24171 E=     -398.9270130132 steps=  430 RMS= 0.90321E-03 Markov E=    -399.1590370     t=    90360.3
Qu      24172 E=     -397.4485877611 steps=  687 RMS= 0.97241E-03 Markov E=    -398.9270130     t=    90362.5
Qu      24173 E=     -396.7382155346 steps=  802 RMS= 0.61727E-03 Markov E=    -398.9270130     t=    90365.3
Qu      24174 E=     -396.6980246614 steps=  519 RMS= 0.80308E-03 Markov E=    -396.7382155     t=    90366.8
Qu      24175 E=     -398.1884284493 steps= 1004 RMS= 0.86235E-03 Markov E=    -396.6980247     t=    90370.5
Qu      24176 E=     -393.8983879245 steps=  880 RMS= 0.98874E-03 Markov E=    -398.1884284     t=    90373.6
Qu      24177 E=     -394.3797940614 steps= 1013 RMS= 0.92680E-03 Markov E=    -398.1884284     t=    90377.3
Qu      24178 E=     -394.2929754725 steps=  827 RMS= 0.75691E-03 Markov E=    -398.1884284     t=    90380.2
Qu      24179 E=     -396.3317236790 steps=  512 RMS= 0.66600E-03 Markov E=    -398.1884284     t=    90381.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24180  did not converge
Qu      24180 E=     -395.7870351346 steps=  993 RMS=  20.671     Markov E=    -398.1884284     t=    90385.2
Qu      24181 E=     -397.4917560649 steps=  846 RMS= 0.92751E-03 Markov E=    -395.7870351     t=    90388.1
Qu      24182 E=     -396.7828043459 steps=  761 RMS= 0.69529E-03 Markov E=    -397.4917561     t=    90390.6
Qu      24183 E=     -397.4454257402 steps=  728 RMS= 0.95341E-03 Markov E=    -397.4917561     t=    90393.0
Qu      24184 E=     -398.4289480618 steps=  626 RMS= 0.83277E-03 Markov E=    -397.4454257     t=    90395.0
Qu      24185 E=     -398.9113884568 steps=  935 RMS= 0.91509E-03 Markov E=    -398.4289481     t=    90398.4
Qu      24186 E=     -398.0531627354 steps=  657 RMS= 0.70829E-03 Markov E=    -398.9113885     t=    90400.6
Qu      24187 E=     -397.1543856518 steps=  569 RMS= 0.80344E-03 Markov E=    -398.9113885     t=    90402.3
Qu      24188 E=     -390.7597785761 steps=  902 RMS= 0.50798E-03 Markov E=    -398.9113885     t=    90405.4
Qu      24189 E=     -395.4325356795 steps=  850 RMS= 0.94242E-03 Markov E=    -398.9113885     t=    90408.3
Qu      24190 E=     -387.4273437705 steps=  535 RMS= 0.96526E-03 Markov E=    -398.9113885     t=    90409.8
Qu      24191 E=     -387.8824835002 steps=  784 RMS= 0.95298E-03 Markov E=    -398.9113885     t=    90412.6
Qu      24192 E=     -399.3488662369 steps=  555 RMS= 0.87105E-03 Markov E=    -398.9113885     t=    90414.2
Qu      24193 E=     -395.0757948487 steps=  570 RMS= 0.91935E-03 Markov E=    -399.3488662     t=    90416.1
Qu      24194 E=     -387.8223366408 steps= 1131 RMS= 0.69543E-03 Markov E=    -399.3488662     t=    90420.3
WARNING - Quench   24195  did not converge
Qu      24195 E=  1037698.6765452870 steps=10000 RMS= 0.25658     Markov E=    -399.3488662     t=    90465.3
Qu      24196 E=     -379.4066460441 steps=  737 RMS= 0.51246E-03 Markov E=    -399.3488662     t=    90467.6
Qu      24197 E=     -398.2689644135 steps=  737 RMS= 0.80790E-03 Markov E=    -399.3488662     t=    90470.1
Qu      24198 E=     -388.0331930086 steps=  737 RMS= 0.82957E-03 Markov E=    -398.2689644     t=    90472.6
Qu      24199 E=     -385.7775832898 steps=  771 RMS= 0.79008E-03 Markov E=    -398.2689644     t=    90475.2
Qu      24200 E=     -395.4005523243 steps=  836 RMS= 0.95951E-03 Markov E=    -398.2689644     t=    90478.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      24201 E=     -379.9996606686 steps=  642 RMS= 0.99097E-03 Markov E=    -398.2689644     t=    90480.1
Qu      24202 E=     -398.1884047167 steps=  583 RMS= 0.81802E-03 Markov E=    -398.2689644     t=    90482.0
Qu      24203 E=     -387.6468409229 steps=  694 RMS= 0.68665E-03 Markov E=    -398.1884047     t=    90484.2
Qu      24204 E=     -395.5921278541 steps=  588 RMS= 0.93597E-03 Markov E=    -398.1884047     t=    90486.1
Qu      24205 E=     -393.0688466356 steps=  743 RMS= 0.91210E-03 Markov E=    -398.1884047     t=    90488.6
Qu      24206 E=     -398.1612369230 steps=  475 RMS= 0.94709E-03 Markov E=    -398.1884047     t=    90490.0
Qu      24207 E=   149989.9303792601 steps= 5165 RMS= 0.85564E-03 Markov E=    -398.1612369     t=    90512.4
Qu      24208 E=     -398.1398323008 steps=  717 RMS= 0.84603E-03 Markov E=    -398.1612369     t=    90514.9
Qu      24209 E=     -391.4905650094 steps=  801 RMS= 0.96962E-03 Markov E=    -398.1398323     t=    90517.7
Qu      24210 E=     -398.1612471434 steps=  732 RMS= 0.80177E-03 Markov E=    -398.1398323     t=    90520.2
Qu      24211 E=     -383.7823640284 steps=  992 RMS= 0.92334E-03 Markov E=    -398.1612471     t=    90523.6
Qu      24212 E=     -395.1520802963 steps=  808 RMS= 0.85083E-03 Markov E=    -398.1612471     t=    90526.4
WARNING - Quench   24213  did not converge
Qu      24213 E=   419322.9121424829 steps=10000 RMS= 0.11245E-01 Markov E=    -398.1612471     t=    90569.7
Qu      24214 E=     -398.1612338355 steps=  498 RMS= 0.76817E-03 Markov E=    -398.1612471     t=    90571.1
Qu      24215 E=     -394.2578764620 steps=  610 RMS= 0.81371E-03 Markov E=    -398.1612338     t=    90573.1
Qu      24216 E=     -367.2854505433 steps=  841 RMS= 0.79335E-03 Markov E=    -398.1612338     t=    90575.9
Qu      24217 E=     -395.8545856960 steps=  664 RMS= 0.90831E-03 Markov E=    -398.1612338     t=    90578.1
Qu      24218 E=     -387.8475342898 steps=  777 RMS= 0.93248E-03 Markov E=    -395.8545857     t=    90580.7
Qu      24219 E=     -395.8570116976 steps=  624 RMS= 0.95596E-03 Markov E=    -395.8545857     t=    90582.7
Qu      24220 E=     -387.8086712962 steps=  824 RMS= 0.63787E-03 Markov E=    -395.8570117     t=    90585.5
Qu      24221 E=     -386.8022612771 steps=  820 RMS= 0.83138E-03 Markov E=    -395.8570117     t=    90588.1
Qu      24222 E=     -395.9298753577 steps=  688 RMS= 0.78410E-03 Markov E=    -395.8570117     t=    90590.4
Qu      24223 E=     -389.9665063881 steps=  808 RMS= 0.78389E-03 Markov E=    -395.9298754     t=    90593.1
Qu      24224 E=     -401.2147855608 steps=  897 RMS= 0.95284E-03 Markov E=    -395.9298754     t=    90596.3
Qu      24225 E=     -401.2152020281 steps=  877 RMS= 0.85252E-03 Markov E=    -401.2147856     t=    90599.3
Qu      24226 E=     -398.8852084723 steps=  927 RMS= 0.86498E-03 Markov E=    -401.2152020     t=    90602.6
Qu      24227 E=     -398.8685317814 steps=  596 RMS= 0.79529E-03 Markov E=    -401.2152020     t=    90604.5
Qu      24228 E=     -402.5030898582 steps=  643 RMS= 0.84234E-03 Markov E=    -401.2152020     t=    90606.6
Qu      24229 E=     -402.5028337735 steps=  358 RMS= 0.98334E-03 Markov E=    -402.5030899     t=    90607.5
Qu      24230 E=     -393.8210831435 steps=  864 RMS= 0.96604E-03 Markov E=    -402.5028338     t=    90610.5
Qu      24231 E=     -402.0475027502 steps=  547 RMS= 0.98318E-03 Markov E=    -402.5028338     t=    90612.2
Qu      24232 E=     -392.1248005162 steps=  879 RMS= 0.93987E-03 Markov E=    -402.0475028     t=    90615.3
Qu      24233 E=     -402.5030355036 steps=  507 RMS= 0.89381E-03 Markov E=    -402.0475028     t=    90616.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24234  did not converge
Qu      24234 E=     -387.1504631837 steps=  988 RMS= 0.23734E-01 Markov E=    -402.5030355     t=    90620.4
WARNING - Quench   24235  did not converge
Qu      24235 E=  1409785.0510667680 steps=10000 RMS=  1.3321     Markov E=    -402.5030355     t=    90663.8
Qu      24236 E=     -380.8756598728 steps=  906 RMS= 0.97480E-03 Markov E=    -402.5030355     t=    90666.8
Qu      24237 E=     -402.5038175121 steps=  755 RMS= 0.95913E-03 Markov E=    -402.5030355     t=    90669.3
Qu      24238 E=     -402.3394633089 steps=  740 RMS= 0.84060E-03 Markov E=    -402.5038175     t=    90671.7
Qu      24239 E=     -385.7211132184 steps=  726 RMS= 0.68575E-03 Markov E=    -402.3394633     t=    90674.1
Qu      24240 E=     -402.5029782562 steps=  669 RMS= 0.95153E-03 Markov E=    -402.3394633     t=    90676.2
Qu      24241 E=     -402.5042728100 steps=  695 RMS= 0.95594E-03 Markov E=    -402.5029783     t=    90678.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24242  did not converge
Qu      24242 E=     -381.7929397616 steps=  989 RMS= 0.29613E-01 Markov E=    -402.5042728     t=    90682.3
Qu      24243 E=     -394.5773601095 steps=  770 RMS= 0.86523E-03 Markov E=    -402.5042728     t=    90684.8
Qu      24244 E=     -402.5053341066 steps=  677 RMS= 0.92907E-03 Markov E=    -402.5042728     t=    90687.0
Qu      24245 E=     -399.4863531869 steps= 1105 RMS= 0.98992E-03 Markov E=    -402.5053341     t=    90691.0
Qu      24246 E=     -393.3381126422 steps=  764 RMS= 0.89467E-03 Markov E=    -402.5053341     t=    90693.7
Qu      24247 E=     -397.5720496728 steps=  670 RMS= 0.82277E-03 Markov E=    -402.5053341     t=    90695.8
Qu      24248 E=     -395.1317757782 steps=  899 RMS= 0.54114E-03 Markov E=    -402.5053341     t=    90698.8
Qu      24249 E=     -400.5501867187 steps=  580 RMS= 0.53223E-03 Markov E=    -402.5053341     t=    90700.6
Qu      24250 E=     -380.0027724409 steps=  966 RMS= 0.80150E-03 Markov E=    -400.5501867     t=    90704.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      24251 E=     -402.8481679599 steps=  841 RMS= 0.84596E-03 Markov E=    -400.5501867     t=    90706.9
Qu      24252 E=     -394.7504734405 steps=  673 RMS= 0.99256E-03 Markov E=    -402.8481680     t=    90709.0
Qu      24253 E=     -393.5537998499 steps=  691 RMS= 0.90099E-03 Markov E=    -402.8481680     t=    90711.4
Qu      24254 E=     -388.6862967136 steps=  775 RMS= 0.88294E-03 Markov E=    -402.8481680     t=    90713.9
Qu      24255 E=     -399.4863276774 steps=  756 RMS= 0.63897E-03 Markov E=    -402.8481680     t=    90716.4
Qu      24256 E=     -396.8688970053 steps=  956 RMS= 0.69665E-03 Markov E=    -402.8481680     t=    90719.7
Qu      24257 E=     -390.5209150097 steps=  750 RMS= 0.86969E-03 Markov E=    -402.8481680     t=    90722.3
Qu      24258 E=     -400.5501924112 steps=  768 RMS= 0.66169E-03 Markov E=    -402.8481680     t=    90724.9
Qu      24259 E=     -384.9652410381 steps=  812 RMS= 0.89402E-03 Markov E=    -402.8481680     t=    90727.6
Qu      24260 E=     -387.0560427646 steps=  776 RMS= 0.69292E-03 Markov E=    -402.8481680     t=    90730.2
Qu      24261 E=     -396.6916304357 steps=  732 RMS= 0.85444E-03 Markov E=    -402.8481680     t=    90732.7
Qu      24262 E=     -392.3208768681 steps=  731 RMS= 0.73109E-03 Markov E=    -402.8481680     t=    90735.1
WARNING - Quench   24263  did not converge
Qu      24263 E=  1755513.7110811260 steps=10000 RMS=  3.1656     Markov E=    -402.8481680     t=    90778.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24264  did not converge
Qu      24264 E=     -396.8553749082 steps=  996 RMS=  15.652     Markov E=    -402.8481680     t=    90782.4
Qu      24265 E=     -402.5011114910 steps=  700 RMS= 0.69951E-03 Markov E=    -402.8481680     t=    90784.7
Qu      24266 E=     -397.5721657936 steps=  755 RMS= 0.52579E-03 Markov E=    -402.5011115     t=    90787.2
Qu      24267 E=     -390.0168206862 steps=  617 RMS= 0.81197E-03 Markov E=    -402.5011115     t=    90789.2
Qu      24268 E=     -393.8578220600 steps=  557 RMS= 0.98761E-03 Markov E=    -402.5011115     t=    90790.8
Qu      24269 E=     -394.6808738044 steps=  603 RMS= 0.91478E-03 Markov E=    -393.8578221     t=    90792.6
Qu      24270 E=     -394.6802092948 steps=  717 RMS= 0.88877E-03 Markov E=    -394.6808738     t=    90794.9
Qu      24271 E=     -389.3690495257 steps=  631 RMS= 0.94897E-03 Markov E=    -394.6802093     t=    90796.9
Qu      24272 E=     -394.6802829480 steps=  590 RMS= 0.95767E-03 Markov E=    -394.6802093     t=    90798.7
Qu      24273 E=     -401.4262592414 steps=  918 RMS= 0.79477E-03 Markov E=    -394.6802829     t=    90801.8
Qu      24274 E=     -402.5030643086 steps=  456 RMS= 0.83703E-03 Markov E=    -401.4262592     t=    90803.0
Qu      24275 E=     -402.5143369238 steps=  715 RMS= 0.66051E-03 Markov E=    -402.5030643     t=    90805.5
Qu      24276 E=     -402.0475148831 steps=  848 RMS= 0.78277E-03 Markov E=    -402.5143369     t=    90808.5
Qu      24277 E=     -385.7531002138 steps=  824 RMS= 0.93710E-03 Markov E=    -402.0475149     t=    90811.1
Qu      24278 E=     -393.4125199237 steps=  975 RMS= 0.90420E-03 Markov E=    -402.0475149     t=    90814.6
Qu      24279 E=     -394.1824186298 steps=  524 RMS= 0.87426E-03 Markov E=    -402.0475149     t=    90816.2
WARNING - Quench   24280  did not converge
Qu      24280 E=  1697117.8777400870 steps=10000 RMS=  1.9584     Markov E=    -402.0475149     t=    90860.2
Qu      24281 E=     -398.0547377749 steps=  595 RMS= 0.90488E-03 Markov E=    -402.0475149     t=    90862.1
Qu      24282 E=     4031.3053080367 steps=  899 RMS= 0.97900E-03 Markov E=    -402.0475149     t=    90865.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24283  did not converge
Qu      24283 E=     -385.9272033405 steps=  990 RMS= 0.80032E-01 Markov E=    -402.0475149     t=    90868.8
Qu      24284 E=     -399.4876379553 steps=  683 RMS= 0.87407E-03 Markov E=    -402.0475149     t=    90871.0
Qu      24285 E=     -399.2326377881 steps=  785 RMS= 0.52953E-03 Markov E=    -402.0475149     t=    90873.7
Qu      24286 E=     -402.5030005701 steps=  724 RMS= 0.92953E-03 Markov E=    -402.0475149     t=    90876.2
Qu      24287 E=     -402.5031127775 steps=  513 RMS= 0.99012E-03 Markov E=    -402.5030006     t=    90877.7
Qu      24288 E=     -386.1345928382 steps=  883 RMS= 0.96651E-03 Markov E=    -402.5031128     t=    90880.8
Qu      24289 E=     -388.6365433081 steps=  708 RMS= 0.77414E-03 Markov E=    -402.5031128     t=    90883.2
Qu      24290 E=     -384.9051312569 steps=  920 RMS= 0.55511E-03 Markov E=    -402.5031128     t=    90886.4
Qu      24291 E=     -385.7293070293 steps=  776 RMS= 0.63806E-03 Markov E=    -402.5031128     t=    90889.1
Qu      24292 E=     -401.0612659691 steps=  882 RMS= 0.75412E-03 Markov E=    -402.5031128     t=    90892.0
Qu      24293 E=     -389.4340444129 steps= 1007 RMS= 0.72857E-03 Markov E=    -401.0612660     t=    90895.4
Qu      24294 E=     -402.5028950350 steps=  705 RMS= 0.73519E-03 Markov E=    -401.0612660     t=    90897.8
Qu      24295 E=     -390.1151243110 steps=  697 RMS= 0.92893E-03 Markov E=    -402.5028950     t=    90900.1
WARNING - Quench   24296  did not converge
Qu      24296 E=   942179.0667245638 steps=10000 RMS= 0.52880     Markov E=    -402.5028950     t=    90944.1
Qu      24297 E=     -402.0475048590 steps=  658 RMS= 0.97330E-03 Markov E=    -402.5028950     t=    90946.3
Qu      24298 E=     -402.4376715356 steps=  661 RMS= 0.69397E-03 Markov E=    -402.0475049     t=    90948.4
Qu      24299 E=     -395.6286417772 steps=  674 RMS= 0.90062E-03 Markov E=    -402.4376715     t=    90950.7
Qu      24300 E=     -399.4036822584 steps=  935 RMS= 0.83664E-03 Markov E=    -402.4376715     t=    90954.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   65.4862 Temperature is now:    1.5000
Qu      24301 E=     -401.9870497336 steps=  496 RMS= 0.94037E-03 Markov E=    -402.4376715     t=    90955.5
Qu      24302 E=     -393.1550434841 steps=  502 RMS= 0.72554E-03 Markov E=    -401.9870497     t=    90956.9
Qu      24303 E=     -397.3700025527 steps=  872 RMS= 0.66265E-03 Markov E=    -401.9870497     t=    90960.0
Qu      24304 E=     -399.7901867681 steps=  686 RMS= 0.48566E-03 Markov E=    -401.9870497     t=    90962.2
Qu      24305 E=     3316.1914323767 steps= 1123 RMS= 0.71786E-03 Markov E=    -401.9870497     t=    90966.4
Qu      24306 E=     -402.4376660379 steps=  606 RMS= 0.89033E-03 Markov E=    -401.9870497     t=    90968.3
Qu      24307 E=     -400.2391569528 steps=  645 RMS= 0.69530E-03 Markov E=    -402.4376660     t=    90970.3
Qu      24308 E=     -392.4136613712 steps=  767 RMS= 0.97148E-03 Markov E=    -402.4376660     t=    90972.9
Qu      24309 E=     -390.8082903697 steps=  847 RMS= 0.81754E-03 Markov E=    -402.4376660     t=    90975.6
WARNING - Quench   24310  did not converge
Qu      24310 E=   415955.1881077817 steps=10000 RMS= 0.17811     Markov E=    -402.4376660     t=    91018.1
Qu      24311 E=     -401.9645478103 steps=  617 RMS= 0.38934E-03 Markov E=    -402.4376660     t=    91020.1
Qu      24312 E=     -400.9974628548 steps=  699 RMS= 0.70347E-03 Markov E=    -401.9645478     t=    91022.4
Qu      24313 E=     -394.6210990340 steps=  636 RMS= 0.85681E-03 Markov E=    -401.9645478     t=    91024.4
Qu      24314 E=     -389.8169645254 steps=  640 RMS= 0.89286E-03 Markov E=    -401.9645478     t=    91026.5
Qu      24315 E=     -397.5103678791 steps=  856 RMS= 0.79592E-03 Markov E=    -401.9645478     t=    91029.5
WARNING - Quench   24316  did not converge
Qu      24316 E=  1028131.0187227140 steps=10000 RMS=  1.1789     Markov E=    -401.9645478     t=    91073.6
Qu      24317 E=     -399.2018566914 steps=  671 RMS= 0.79291E-03 Markov E=    -401.9645478     t=    91075.8
Qu      24318 E=     -395.5130613387 steps=  672 RMS= 0.99788E-03 Markov E=    -401.9645478     t=    91078.0
Qu      24319 E=     -400.3140393698 steps=  882 RMS= 0.81111E-03 Markov E=    -401.9645478     t=    91081.1
Qu      24320 E=   159635.7165008030 steps= 4427 RMS= 0.91830E-03 Markov E=    -401.9645478     t=    91100.4
Qu      24321 E=     -383.2774377617 steps=  945 RMS= 0.87843E-03 Markov E=    -401.9645478     t=    91103.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24322  did not converge
Qu      24322 E=     -380.2220676321 steps=  990 RMS= 0.43319E-01 Markov E=    -401.9645478     t=    91107.2
Qu      24323 E=     -392.3970535533 steps=  929 RMS= 0.95844E-03 Markov E=    -401.9645478     t=    91110.5
Qu      24324 E=     -387.5004709075 steps=  708 RMS= 0.70954E-03 Markov E=    -401.9645478     t=    91112.8
Qu      24325 E=     -401.8728428728 steps=  764 RMS= 0.88546E-03 Markov E=    -401.9645478     t=    91115.4
Qu      24326 E=     -400.8739858898 steps=  781 RMS= 0.67306E-03 Markov E=    -401.8728429     t=    91118.0
Qu      24327 E=     -400.9972111755 steps=  463 RMS= 0.93203E-03 Markov E=    -400.8739859     t=    91119.3
Qu      24328 E=     -391.0586035289 steps=  764 RMS= 0.57938E-03 Markov E=    -400.9972112     t=    91121.8
Qu      24329 E=     -393.3884596253 steps= 1079 RMS= 0.98345E-03 Markov E=    -400.9972112     t=    91125.8
WARNING - Quench   24330  did not converge
Qu      24330 E=   912938.0617469446 steps=10000 RMS=  1.6914     Markov E=    -400.9972112     t=    91170.5
Qu      24331 E=     -390.2151000139 steps=  769 RMS= 0.85835E-03 Markov E=    -400.9972112     t=    91173.2
WARNING - Quench   24332  did not converge
Qu      24332 E=  1048096.8504762280 steps=10000 RMS= 0.25192     Markov E=    -400.9972112     t=    91217.8
Qu      24333 E=     -396.8763788116 steps=  605 RMS= 0.97032E-03 Markov E=    -400.9972112     t=    91219.7
Qu      24334 E=     -387.6631104486 steps=  619 RMS= 0.88264E-03 Markov E=    -400.9972112     t=    91221.6
Qu      24335 E=     -389.9251103751 steps=  790 RMS= 0.95665E-03 Markov E=    -400.9972112     t=    91224.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24336  did not converge
Qu      24336 E=     -380.0473853985 steps=  992 RMS= 0.42187E-01 Markov E=    -400.9972112     t=    91227.5
Qu      24337 E=     -401.7555933498 steps=  915 RMS= 0.85067E-03 Markov E=    -400.9972112     t=    91230.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24338  did not converge
Qu      24338 E=  1059154.1821391960 steps=  147 RMS=  96.933     Markov E=    -401.7555933     t=    91231.9
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      24339 E=     -378.9746512936 steps= 1015 RMS= 0.83577E-03 Markov E=    -401.7555933     t=    91235.7
Qu      24340 E=     3318.0636967360 steps= 1326 RMS= 0.89355E-03 Markov E=    -401.7555933     t=    91240.6
Qu      24341 E=     -401.7554521183 steps=  450 RMS= 0.92730E-03 Markov E=    -401.7555933     t=    91241.9
Qu      24342 E=     -384.0975452974 steps=  905 RMS= 0.70352E-03 Markov E=    -401.7554521     t=    91245.2
Qu      24343 E=     -398.8356958724 steps=  839 RMS= 0.77858E-03 Markov E=    -401.7554521     t=    91248.0
Qu      24344 E=     -387.0762045473 steps=  918 RMS= 0.64800E-03 Markov E=    -401.7554521     t=    91251.2
Qu      24345 E=     -391.9941170262 steps=  914 RMS= 0.94184E-03 Markov E=    -401.7554521     t=    91254.3
Qu      24346 E=     -400.5918576925 steps=  831 RMS= 0.92015E-03 Markov E=    -401.7554521     t=    91257.2
Qu      24347 E=     -396.5918307699 steps=  492 RMS= 0.74456E-03 Markov E=    -400.5918577     t=    91258.6
Qu      24348 E=     -392.0145971463 steps=  789 RMS= 0.90773E-03 Markov E=    -400.5918577     t=    91261.4
Qu      24349 E=     -399.5901792534 steps=  762 RMS= 0.85766E-03 Markov E=    -400.5918577     t=    91264.0
Qu      24350 E=     -392.0042473750 steps=  620 RMS= 0.76104E-03 Markov E=    -400.5918577     t=    91265.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      24351 E=     -388.2193984601 steps= 1181 RMS= 0.55716E-03 Markov E=    -400.5918577     t=    91270.5
Qu      24352 E=     -396.2121633385 steps=  695 RMS= 0.98602E-03 Markov E=    -400.5918577     t=    91272.8
Qu      24353 E=     -386.3431392846 steps=  742 RMS= 0.98741E-03 Markov E=    -400.5918577     t=    91275.4
Qu      24354 E=     -392.0809255678 steps= 1082 RMS= 0.79160E-03 Markov E=    -400.5918577     t=    91279.4
Qu      24355 E=     -390.1829722314 steps=  643 RMS= 0.93802E-03 Markov E=    -400.5918577     t=    91281.5
Qu      24356 E=     -389.8017134312 steps=  666 RMS= 0.91316E-03 Markov E=    -400.5918577     t=    91283.6
Qu      24357 E=     -400.5187793535 steps=  958 RMS= 0.91533E-03 Markov E=    -400.5918577     t=    91287.1
Qu      24358 E=     -392.3401123475 steps=  846 RMS= 0.88515E-03 Markov E=    -400.5918577     t=    91290.0
Qu      24359 E=     3311.1164104471 steps=  883 RMS= 0.97304E-03 Markov E=    -400.5918577     t=    91293.1
Qu      24360 E=     -392.8432586269 steps=  715 RMS= 0.95469E-03 Markov E=    -400.5918577     t=    91295.6
Qu      24361 E=     -384.3397796449 steps=  640 RMS= 0.95197E-03 Markov E=    -400.5918577     t=    91297.6
Qu      24362 E=     -383.1993329680 steps=  620 RMS= 0.88500E-03 Markov E=    -400.5918577     t=    91299.6
Qu      24363 E=     -382.1183677028 steps= 1229 RMS= 0.76515E-03 Markov E=    -400.5918577     t=    91304.1
Qu      24364 E=     -400.8313520876 steps=  785 RMS= 0.98848E-03 Markov E=    -400.5918577     t=    91306.8
Qu      24365 E=     -380.6642577693 steps=  863 RMS= 0.39693E-03 Markov E=    -400.8313521     t=    91309.6
Qu      24366 E=     -401.8313876059 steps=  644 RMS= 0.50107E-03 Markov E=    -400.8313521     t=    91311.7
Qu      24367 E=     -378.4969302062 steps=  622 RMS= 0.82215E-03 Markov E=    -401.8313876     t=    91313.6
Qu      24368 E=     -392.7105495090 steps=  826 RMS= 0.73295E-03 Markov E=    -401.8313876     t=    91316.5
Qu      24369 E=     -392.5260810605 steps=  680 RMS= 0.98879E-03 Markov E=    -401.8313876     t=    91318.7
WARNING - Quench   24370  did not converge
Qu      24370 E=  1046501.6141796620 steps=10000 RMS= 0.19797     Markov E=    -401.8313876     t=    91361.5
Qu      24371 E=     -386.8738192967 steps=  621 RMS= 0.99013E-03 Markov E=    -401.8313876     t=    91363.5
Qu      24372 E=     -387.1821858190 steps=  769 RMS= 0.83491E-03 Markov E=    -401.8313876     t=    91366.1
Qu      24373 E=     -400.1696721121 steps=  721 RMS= 0.91695E-03 Markov E=    -401.8313876     t=    91368.6
Qu      24374 E=     -398.8791490065 steps=  489 RMS= 0.82627E-03 Markov E=    -400.1696721     t=    91370.0
Qu      24375 E=     -401.0491732644 steps=  428 RMS= 0.86957E-03 Markov E=    -400.1696721     t=    91371.2
Qu      24376 E=     -396.0424487259 steps=  613 RMS= 0.96359E-03 Markov E=    -401.0491733     t=    91373.2
Qu      24377 E=     -396.7918245019 steps=  569 RMS= 0.78335E-03 Markov E=    -401.0491733     t=    91375.0
Qu      24378 E=     -389.5065149566 steps=  772 RMS= 0.95078E-03 Markov E=    -401.0491733     t=    91377.7
Qu      24379 E=     -396.8089859462 steps=  891 RMS= 0.68443E-03 Markov E=    -401.0491733     t=    91380.8
Qu      24380 E=     -399.1674848517 steps=  651 RMS= 0.81899E-03 Markov E=    -401.0491733     t=    91383.0
Qu      24381 E=     -402.2872819390 steps=  764 RMS= 0.53132E-03 Markov E=    -401.0491733     t=    91385.6
Qu      24382 E=     -384.6550656074 steps=  674 RMS= 0.95676E-03 Markov E=    -402.2872819     t=    91387.8
Qu      24383 E=     -392.2374263819 steps=  790 RMS= 0.89744E-03 Markov E=    -402.2872819     t=    91390.4
Qu      24384 E=     -400.8235120166 steps=  946 RMS= 0.71469E-03 Markov E=    -402.2872819     t=    91393.9
Qu      24385 E=     -400.0946075136 steps=  936 RMS= 0.73198E-03 Markov E=    -402.2872819     t=    91397.2
Qu      24386 E=     -392.5899958332 steps=  863 RMS= 0.94399E-03 Markov E=    -402.2872819     t=    91400.1
Qu      24387 E=     -404.5801901271 steps=  622 RMS= 0.86419E-03 Markov E=    -402.2872819     t=    91402.1
Qu      24388 E=     1546.7044877382 steps=  780 RMS= 0.81157E-03 Markov E=    -404.5801901     t=    91404.8
Qu      24389 E=     -405.0517782424 steps=  531 RMS= 0.76491E-03 Markov E=    -404.5801901     t=    91406.5
Qu      24390 E=     -405.1811179411 steps=  734 RMS= 0.90680E-03 Markov E=    -405.0517782     t=    91409.0
Qu      24391 E=     -404.3003654893 steps=  761 RMS= 0.62360E-03 Markov E=    -405.1811179     t=    91411.6
Qu      24392 E=     -405.0643492874 steps=  515 RMS= 0.88241E-03 Markov E=    -404.3003655     t=    91413.2
Qu      24393 E=     -400.2261522335 steps=  610 RMS= 0.98583E-03 Markov E=    -405.0643493     t=    91415.2
Qu      24394 E=     -400.9697029280 steps=  654 RMS= 0.96931E-03 Markov E=    -405.0643493     t=    91417.3
Qu      24395 E=     -406.3258028063 steps=  668 RMS= 0.98342E-03 Markov E=    -405.0643493     t=    91419.5
Qu      24396 E=     -394.3177665040 steps=  477 RMS= 0.98582E-03 Markov E=    -406.3258028     t=    91420.9
Qu      24397 E=     -400.3937290292 steps=  450 RMS= 0.99958E-03 Markov E=    -406.3258028     t=    91422.2
WARNING - Quench   24398  did not converge
Qu      24398 E= 16078730.9958075900 steps=10000 RMS=  112.08     Markov E=    -406.3258028     t=    91469.4
Qu      24399 E=     -406.3097415803 steps=  481 RMS= 0.87336E-03 Markov E=    -406.3258028     t=    91470.9
Qu      24400 E=     -403.8258838975 steps=  596 RMS= 0.84554E-03 Markov E=    -406.3097416     t=    91472.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      24401 E=     -390.3282458638 steps=  773 RMS= 0.88976E-03 Markov E=    -403.8258839     t=    91475.3
Qu      24402 E=     -403.8239996589 steps=  586 RMS= 0.99340E-03 Markov E=    -403.8258839     t=    91477.2
Qu      24403 E=     -397.1089115819 steps=  632 RMS= 0.89060E-03 Markov E=    -403.8239997     t=    91479.2
Qu      24404 E=     -404.2402424735 steps=  735 RMS= 0.98827E-03 Markov E=    -403.8239997     t=    91481.7
Qu      24405 E=     3308.7512492690 steps=  955 RMS= 0.88832E-03 Markov E=    -404.2402425     t=    91485.1
Qu      24406 E=     -404.2050028114 steps=  719 RMS= 0.87593E-03 Markov E=    -404.2402425     t=    91487.6
Qu      24407 E=     -396.4827364531 steps=  694 RMS= 0.99733E-03 Markov E=    -404.2050028     t=    91489.9
Qu      24408 E=     -388.6902756037 steps=  742 RMS= 0.98753E-03 Markov E=    -404.2050028     t=    91492.4
Qu      24409 E=     -403.3909199535 steps=  529 RMS= 0.92188E-03 Markov E=    -404.2050028     t=    91494.0
WARNING - Quench   24410  did not converge
Qu      24410 E=  1010660.5772838300 steps=10000 RMS= 0.18463     Markov E=    -403.3909200     t=    91538.1
Qu      24411 E=     -401.7566686983 steps=  745 RMS= 0.99304E-03 Markov E=    -403.3909200     t=    91540.5
Qu      24412 E=     -395.8608478616 steps=  639 RMS= 0.82162E-03 Markov E=    -401.7566687     t=    91542.6
Qu      24413 E=     -404.7124212072 steps=  931 RMS= 0.63582E-03 Markov E=    -401.7566687     t=    91546.0
Qu      24414 E=     -396.5515878186 steps=  779 RMS= 0.81967E-03 Markov E=    -404.7124212     t=    91548.7
Qu      24415 E=     -396.8432619809 steps=  507 RMS= 0.97184E-03 Markov E=    -404.7124212     t=    91550.2
Qu      24416 E=     -402.1628372489 steps=  683 RMS= 0.99120E-03 Markov E=    -404.7124212     t=    91552.5
Qu      24417 E=     -401.2227022919 steps=  581 RMS= 0.81359E-03 Markov E=    -404.7124212     t=    91554.4
Qu      24418 E=     -393.0564506855 steps=  441 RMS= 0.99758E-03 Markov E=    -404.7124212     t=    91555.6
Qu      24419 E=   147120.5769338083 steps= 4794 RMS= 0.78532E-03 Markov E=    -404.7124212     t=    91576.3
Qu      24420 E=     -390.2165918499 steps=  854 RMS= 0.75880E-03 Markov E=    -404.7124212     t=    91579.1
Qu      24421 E=     -404.6906129200 steps=  661 RMS= 0.72377E-03 Markov E=    -404.7124212     t=    91581.2
Qu      24422 E=     -398.9731864497 steps=  605 RMS= 0.93976E-03 Markov E=    -404.6906129     t=    91583.2
Qu      24423 E=     -386.9460504236 steps=  744 RMS= 0.79916E-03 Markov E=    -404.6906129     t=    91585.6
Qu      24424 E=     -396.9252545447 steps=  634 RMS= 0.94318E-03 Markov E=    -404.6906129     t=    91587.7
Qu      24425 E=     -396.8013250529 steps=  824 RMS= 0.93343E-03 Markov E=    -404.6906129     t=    91590.4
Qu      24426 E=     -397.4954360653 steps=  950 RMS= 0.53936E-03 Markov E=    -404.6906129     t=    91593.8
Qu      24427 E=     -404.7123393448 steps=  577 RMS= 0.96358E-03 Markov E=    -404.6906129     t=    91595.6
Qu      24428 E=     -403.3832661501 steps=  961 RMS= 0.70093E-03 Markov E=    -404.7123393     t=    91599.0
Qu      24429 E=     -389.3804215248 steps=  799 RMS= 0.84996E-03 Markov E=    -403.3832662     t=    91601.8
Qu      24430 E=     -402.5288185579 steps=  651 RMS= 0.89985E-03 Markov E=    -403.3832662     t=    91603.9
Qu      24431 E=     -402.7327600516 steps=  617 RMS= 0.91157E-03 Markov E=    -402.5288186     t=    91605.9
Qu      24432 E=     -382.3204397244 steps=  721 RMS= 0.88890E-03 Markov E=    -402.7327601     t=    91608.5
Qu      24433 E=     -401.6867073816 steps=  819 RMS= 0.70582E-03 Markov E=    -402.7327601     t=    91611.3
Qu      24434 E=     3313.4328606182 steps=  774 RMS= 0.80513E-03 Markov E=    -402.7327601     t=    91613.9
Qu      24435 E=     -402.1205313576 steps=  723 RMS= 0.90695E-03 Markov E=    -402.7327601     t=    91616.5
Qu      24436 E=     -392.2817799313 steps=  791 RMS= 0.90284E-03 Markov E=    -402.7327601     t=    91619.3
Qu      24437 E=     -394.5262896525 steps=  464 RMS= 0.96421E-03 Markov E=    -402.7327601     t=    91620.6
Qu      24438 E=     -395.3147387708 steps=  595 RMS= 0.87960E-03 Markov E=    -402.7327601     t=    91622.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24439  did not converge
Qu      24439 E=  1674823.6718275940 steps= 7849 RMS= 0.21572E-01 Markov E=    -402.7327601     t=    91658.5
Qu      24440 E=     -398.2428708712 steps=  783 RMS= 0.67368E-03 Markov E=    -402.7327601     t=    91661.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24441  did not converge
Qu      24441 E=     -385.9917722205 steps=  997 RMS=  85.553     Markov E=    -402.7327601     t=    91664.9
WARNING - Quench   24442  did not converge
Qu      24442 E=  1009157.9873670830 steps=10000 RMS= 0.93204     Markov E=    -402.7327601     t=    91710.0
Qu      24443 E=     3268.0876421590 steps=  890 RMS= 0.92662E-03 Markov E=    -402.7327601     t=    91713.3
Qu      24444 E=     -403.1450609033 steps=  714 RMS= 0.93061E-03 Markov E=    -402.7327601     t=    91715.7
Qu      24445 E=     -372.3524571747 steps=  759 RMS= 0.85879E-03 Markov E=    -403.1450609     t=    91718.3
Qu      24446 E=     -382.5679886615 steps=  650 RMS= 0.70664E-03 Markov E=    -403.1450609     t=    91720.3
Qu      24447 E=     -397.9779063001 steps=  694 RMS= 0.84666E-03 Markov E=    -403.1450609     t=    91722.6
Qu      24448 E=     -403.1701617176 steps=  792 RMS= 0.98300E-03 Markov E=    -403.1450609     t=    91725.4
Qu      24449 E=     -402.1802229502 steps=  729 RMS= 0.55459E-03 Markov E=    -403.1701617     t=    91727.9
WARNING - Quench   24450  did not converge
Qu      24450 E=  1755526.3673882580 steps=10000 RMS= 0.73393     Markov E=    -402.1802230     t=    91773.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      24451 E=     -403.0850631240 steps=  443 RMS= 0.95454E-03 Markov E=    -402.1802230     t=    91775.2
Qu      24452 E=     -393.4041274572 steps=  697 RMS= 0.98808E-03 Markov E=    -403.0850631     t=    91777.5
Qu      24453 E=     -385.2284800939 steps=  578 RMS= 0.96676E-03 Markov E=    -403.0850631     t=    91779.4
Qu      24454 E=     -398.3036676637 steps=  480 RMS= 0.99664E-03 Markov E=    -403.0850631     t=    91780.8
Qu      24455 E=     -399.0633488832 steps=  647 RMS= 0.89027E-03 Markov E=    -403.0850631     t=    91783.0
WARNING - Quench   24456  did not converge
Qu      24456 E=  2352653.0686119180 steps=10000 RMS=  2.8779     Markov E=    -403.0850631     t=    91828.0
Qu      24457 E=     -402.8930840035 steps=  427 RMS= 0.65717E-03 Markov E=    -403.0850631     t=    91829.2
Qu      24458 E=     -402.9776311453 steps=  715 RMS= 0.98602E-03 Markov E=    -402.8930840     t=    91831.6
Qu      24459 E=     -403.1393301780 steps=  646 RMS= 0.97476E-03 Markov E=    -402.9776311     t=    91833.7
Qu      24460 E=     -396.8910624673 steps=  576 RMS= 0.96311E-03 Markov E=    -403.1393302     t=    91835.6
Qu      24461 E=     2970.4000573111 steps=  638 RMS= 0.90675E-03 Markov E=    -403.1393302     t=    91837.7
Qu      24462 E=     -400.1942474379 steps=  653 RMS= 0.85938E-03 Markov E=    -403.1393302     t=    91839.8
Qu      24463 E=     -400.8146667034 steps=  425 RMS= 0.79522E-03 Markov E=    -403.1393302     t=    91841.0
Qu      24464 E=     -390.2845975636 steps=  430 RMS= 0.90689E-03 Markov E=    -403.1393302     t=    91842.2
Qu      24465 E=     -402.5159996662 steps=  678 RMS= 0.95140E-03 Markov E=    -403.1393302     t=    91844.4
Qu      24466 E=     -396.2905807733 steps=  749 RMS= 0.97535E-03 Markov E=    -403.1393302     t=    91847.0
Qu      24467 E=     -398.7811262222 steps=  490 RMS= 0.88565E-03 Markov E=    -403.1393302     t=    91848.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24468  did not converge
Qu      24468 E=   406325.5418048286 steps= 9082 RMS= 0.77731E-02 Markov E=    -403.1393302     t=    91889.7
Qu      24469 E=     -379.0379475591 steps=  713 RMS= 0.90484E-03 Markov E=    -403.1393302     t=    91892.1
Qu      24470 E=     -394.4470765658 steps=  723 RMS= 0.94022E-03 Markov E=    -403.1393302     t=    91894.5
Qu      24471 E=     -388.6036080249 steps=  670 RMS= 0.89163E-03 Markov E=    -403.1393302     t=    91896.8
Qu      24472 E=     -401.5518884027 steps=  664 RMS= 0.91540E-03 Markov E=    -403.1393302     t=    91899.0
Qu      24473 E=     -404.2050198901 steps=  576 RMS= 0.91607E-03 Markov E=    -403.1393302     t=    91900.8
Qu      24474 E=     -403.2490342545 steps=  630 RMS= 0.92630E-03 Markov E=    -404.2050199     t=    91902.9
Qu      24475 E=     -403.2490230445 steps=  415 RMS= 0.97161E-03 Markov E=    -403.2490343     t=    91904.1
Qu      24476 E=     -396.7505835868 steps= 1153 RMS= 0.45605E-03 Markov E=    -403.2490230     t=    91908.3
Qu      24477 E=     -404.0207705242 steps=  949 RMS= 0.99349E-03 Markov E=    -403.2490230     t=    91911.7
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24478  did not converge
Qu      24478 E=  1339723.8284517120 steps= 8875 RMS= 0.63887E-02 Markov E=    -404.0207705     t=    91950.6
Qu      24479 E=     -390.1446081122 steps=  693 RMS= 0.84828E-03 Markov E=    -404.0207705     t=    91952.9
Qu      24480 E=     -404.1982460772 steps=  704 RMS= 0.79037E-03 Markov E=    -404.0207705     t=    91955.3
Qu      24481 E=     -402.1417950465 steps=  688 RMS= 0.77975E-03 Markov E=    -404.1982461     t=    91957.6
WARNING - Quench   24482  did not converge
Qu      24482 E=  1009155.7904594450 steps=10000 RMS= 0.83253E-01 Markov E=    -402.1417950     t=    92002.6
Qu      24483 E=     -384.7427190524 steps=  608 RMS= 0.90202E-03 Markov E=    -402.1417950     t=    92004.5
Qu      24484 E=     -396.3931346344 steps=  876 RMS= 0.75260E-03 Markov E=    -402.1417950     t=    92007.7
Qu      24485 E=     -395.6865096015 steps=  658 RMS= 0.59882E-03 Markov E=    -402.1417950     t=    92009.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24486  did not converge
Qu      24486 E=     -386.0187667731 steps=  989 RMS= 0.12717E-01 Markov E=    -402.1417950     t=    92013.7
Qu      24487 E=     -395.4303790365 steps=  833 RMS= 0.47279E-03 Markov E=    -402.1417950     t=    92016.7
Qu      24488 E=     -402.7644386834 steps=  657 RMS= 0.81998E-03 Markov E=    -402.1417950     t=    92018.8
Qu      24489 E=     -396.9323598061 steps=  676 RMS= 0.97417E-03 Markov E=    -402.7644387     t=    92021.1
Qu      24490 E=     -401.5976404280 steps=  352 RMS= 0.93380E-03 Markov E=    -402.7644387     t=    92022.0
Qu      24491 E=     -394.4520233821 steps=  668 RMS= 0.87756E-03 Markov E=    -401.5976404     t=    92024.2
Qu      24492 E=     -400.5434701085 steps=  657 RMS= 0.71963E-03 Markov E=    -401.5976404     t=    92026.4
WARNING - Quench   24493  did not converge
Qu      24493 E=   969662.6745514321 steps=10000 RMS= 0.45528E-01 Markov E=    -400.5434701     t=    92071.6
Qu      24494 E=     -400.5303053606 steps=  696 RMS= 0.88306E-03 Markov E=    -400.5434701     t=    92074.0
Qu      24495 E=     -402.8776500146 steps=  430 RMS= 0.91415E-03 Markov E=    -400.5303054     t=    92075.3
Qu      24496 E=     -400.2195894050 steps=  513 RMS= 0.95384E-03 Markov E=    -402.8776500     t=    92076.9
Qu      24497 E=     -402.9753348112 steps=  716 RMS= 0.94514E-03 Markov E=    -402.8776500     t=    92079.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24498  did not converge
Qu      24498 E=     -395.6521968793 steps=  988 RMS= 0.73073E-01 Markov E=    -402.9753348     t=    92083.1
Qu      24499 E=     -397.5930795950 steps=  533 RMS= 0.99787E-03 Markov E=    -395.6521969     t=    92084.7
Qu      24500 E=     -397.1723367187 steps=  800 RMS= 0.89512E-03 Markov E=    -397.5930796     t=    92087.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      24501 E=     -393.4517783043 steps=  667 RMS= 0.69443E-03 Markov E=    -397.1723367     t=    92089.7
Qu      24502 E=     -399.1843798512 steps=  756 RMS= 0.91309E-03 Markov E=    -397.1723367     t=    92092.4
Qu      24503 E=     -388.7495908686 steps=  785 RMS= 0.77140E-03 Markov E=    -399.1843799     t=    92095.0
Qu      24504 E=     -402.9522232525 steps=  924 RMS= 0.81368E-03 Markov E=    -399.1843799     t=    92098.4
Qu      24505 E=     -400.2449223058 steps=  664 RMS= 0.74632E-03 Markov E=    -402.9522233     t=    92100.6
Qu      24506 E=     -393.6428884459 steps=  823 RMS= 0.97094E-03 Markov E=    -402.9522233     t=    92103.4
Qu      24507 E=     -393.9427080700 steps=  809 RMS= 0.84234E-03 Markov E=    -402.9522233     t=    92106.1
Qu      24508 E=     2940.0278075002 steps=  963 RMS= 0.65355E-03 Markov E=    -402.9522233     t=    92109.7
Qu      24509 E=     -403.7078352614 steps=  517 RMS= 0.99937E-03 Markov E=    -402.9522233     t=    92111.2
Qu      24510 E=     -405.8191455183 steps=  467 RMS= 0.95822E-03 Markov E=    -403.7078353     t=    92112.6
Qu      24511 E=     -405.8190536724 steps=  622 RMS= 0.90835E-03 Markov E=    -405.8191455     t=    92114.6
Qu      24512 E=     -398.4838277665 steps=  517 RMS= 0.89501E-03 Markov E=    -405.8190537     t=    92116.2
Qu      24513 E=     -405.8639672451 steps=  702 RMS= 0.93357E-03 Markov E=    -405.8190537     t=    92118.6
Qu      24514 E=     -390.9944730086 steps=  763 RMS= 0.74099E-03 Markov E=    -405.8639672     t=    92121.2
Qu      24515 E=     -404.4957206728 steps=  475 RMS= 0.66918E-03 Markov E=    -405.8639672     t=    92122.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24516  did not converge
Qu      24516 E=  1250973.1687516250 steps= 9262 RMS= 0.16092E-01 Markov E=    -404.4957207     t=    92164.9
Qu      24517 E=     -392.3712685053 steps=  681 RMS= 0.98750E-03 Markov E=    -404.4957207     t=    92167.2
Qu      24518 E=     -405.8190982071 steps= 1211 RMS= 0.91108E-03 Markov E=    -404.4957207     t=    92171.7
Qu      24519 E=     -405.8191318828 steps=  678 RMS= 0.78677E-03 Markov E=    -405.8190982     t=    92174.0
Qu      24520 E=     -405.8215426165 steps=  787 RMS= 0.97349E-03 Markov E=    -405.8191319     t=    92176.8
Qu      24521 E=     -389.0084698535 steps=  703 RMS= 0.95538E-03 Markov E=    -405.8215426     t=    92179.2
Qu      24522 E=     -386.6088122935 steps=  751 RMS= 0.96086E-03 Markov E=    -405.8215426     t=    92181.5
WARNING - Quench   24523  did not converge
Qu      24523 E=  1246231.8212043150 steps=10000 RMS=  1.3567     Markov E=    -405.8215426     t=    92225.2
Qu      24524 E=     -405.8191569015 steps=  503 RMS= 0.87334E-03 Markov E=    -405.8215426     t=    92226.7
Qu      24525 E=     -387.0280252013 steps=  976 RMS= 0.75586E-03 Markov E=    -405.8191569     t=    92229.9
Qu      24526 E=     -392.4299846785 steps=  542 RMS= 0.89673E-03 Markov E=    -405.8191569     t=    92231.5
Qu      24527 E=     -405.8193367749 steps=  524 RMS= 0.59639E-03 Markov E=    -405.8191569     t=    92233.1
Qu      24528 E=     -406.8284510585 steps=  739 RMS= 0.85640E-03 Markov E=    -405.8193368     t=    92235.7
Qu      24529 E=     -403.0040582722 steps=  650 RMS= 0.75820E-03 Markov E=    -406.8284511     t=    92237.8
Qu      24530 E=     -396.0555849435 steps=  686 RMS= 0.86762E-03 Markov E=    -406.8284511     t=    92240.0
Qu      24531 E=     -403.7009883189 steps=  752 RMS= 0.78047E-03 Markov E=    -406.8284511     t=    92242.7
Qu      24532 E=     -406.9289339447 steps=  473 RMS= 0.65193E-03 Markov E=    -406.8284511     t=    92244.0
Qu      24533 E=     -397.1864205915 steps=  637 RMS= 0.99361E-03 Markov E=    -406.9289339     t=    92246.2
Qu      24534 E=     -394.7821511181 steps=  778 RMS= 0.73865E-03 Markov E=    -406.9289339     t=    92249.0
Qu      24535 E=     -403.3115323260 steps=  501 RMS= 0.84371E-03 Markov E=    -406.9289339     t=    92250.5
Qu      24536 E=     -406.9289091227 steps=  570 RMS= 0.89196E-03 Markov E=    -406.9289339     t=    92252.3
Qu      24537 E=     -389.3364675301 steps=  757 RMS= 0.71119E-03 Markov E=    -406.9289091     t=    92255.0
Qu      24538 E=     -403.6664454838 steps=  485 RMS= 0.97582E-03 Markov E=    -406.9289091     t=    92256.4
Qu      24539 E=     -406.9289085497 steps=  523 RMS= 0.82142E-03 Markov E=    -406.9289091     t=    92258.1
Qu      24540 E=     -390.5569763351 steps=  475 RMS= 0.97883E-03 Markov E=    -406.9289085     t=    92259.5
Qu      24541 E=     -389.9536912504 steps=  829 RMS= 0.59913E-03 Markov E=    -406.9289085     t=    92262.2
Qu      24542 E=     -403.1281699053 steps=  910 RMS= 0.83047E-03 Markov E=    -406.9289085     t=    92265.4
Qu      24543 E=     -404.2584194700 steps=  658 RMS= 0.95006E-03 Markov E=    -403.1281699     t=    92267.6
Qu      24544 E=     -401.5334580320 steps=  650 RMS= 0.93872E-03 Markov E=    -404.2584195     t=    92269.8
Qu      24545 E=     -386.5128965756 steps=  889 RMS= 0.75958E-03 Markov E=    -404.2584195     t=    92272.7
Qu      24546 E=     -397.4713656492 steps=  789 RMS= 0.99500E-03 Markov E=    -404.2584195     t=    92275.5
Qu      24547 E=     -394.0402044684 steps=  889 RMS= 0.95227E-03 Markov E=    -404.2584195     t=    92278.5
Qu      24548 E=     -388.4918863514 steps=  475 RMS= 0.98551E-03 Markov E=    -404.2584195     t=    92279.9
Qu      24549 E=     -398.9363643345 steps=  404 RMS= 0.94848E-03 Markov E=    -404.2584195     t=    92281.0
Qu      24550 E=     -404.2584403218 steps=  486 RMS= 0.93392E-03 Markov E=    -404.2584195     t=    92282.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      24551 E=     3327.1533991506 steps=  839 RMS= 0.80562E-03 Markov E=    -404.2584403     t=    92285.3
Qu      24552 E=     -404.2584116407 steps=  422 RMS= 0.69793E-03 Markov E=    -404.2584403     t=    92286.5
Qu      24553 E=     -388.9775529572 steps=  758 RMS= 0.79851E-03 Markov E=    -404.2584116     t=    92289.0
Qu      24554 E=     -404.2584268915 steps=  420 RMS= 0.95245E-03 Markov E=    -404.2584116     t=    92290.2
Qu      24555 E=     -388.0573368279 steps=  601 RMS= 0.95004E-03 Markov E=    -404.2584269     t=    92292.0
WARNING - Quench   24556  did not converge
Qu      24556 E=  1338458.6746719980 steps=10000 RMS=  9.0139     Markov E=    -404.2584269     t=    92334.6
Qu      24557 E=     -382.2722048519 steps=  671 RMS= 0.97318E-03 Markov E=    -404.2584269     t=    92336.9
Qu      24558 E=     -404.2584269506 steps=  764 RMS= 0.81509E-03 Markov E=    -404.2584269     t=    92339.5
Qu      24559 E=     -387.7447354142 steps= 1013 RMS= 0.97815E-03 Markov E=    -404.2584270     t=    92343.1
Qu      24560 E=   145947.7550739540 steps= 4463 RMS= 0.79392E-03 Markov E=    -404.2584270     t=    92361.6
Qu      24561 E=     -374.5177382136 steps=  880 RMS= 0.96408E-03 Markov E=    -404.2584270     t=    92364.6
Qu      24562 E=     -404.2584278261 steps=  493 RMS= 0.99937E-03 Markov E=    -404.2584270     t=    92366.1
Qu      24563 E=     -395.2914774472 steps=  590 RMS= 0.93618E-03 Markov E=    -404.2584278     t=    92367.9
Qu      24564 E=     -399.3825925171 steps=  547 RMS= 0.90148E-03 Markov E=    -404.2584278     t=    92369.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24565  did not converge
Qu      24565 E=     -387.1719206154 steps=  995 RMS=  6.6056     Markov E=    -404.2584278     t=    92373.1
Qu      24566 E=     -381.0410110154 steps=  837 RMS= 0.97415E-03 Markov E=    -404.2584278     t=    92376.0
Qu      24567 E=     -399.4262715519 steps=  807 RMS= 0.95207E-03 Markov E=    -404.2584278     t=    92378.7
Qu      24568 E=     -401.5452443103 steps=  640 RMS= 0.92492E-03 Markov E=    -404.2584278     t=    92380.7
Qu      24569 E=     -393.8582111875 steps=  876 RMS= 0.86158E-03 Markov E=    -404.2584278     t=    92383.8
Qu      24570 E=     -404.1776923877 steps=  876 RMS= 0.72379E-03 Markov E=    -404.2584278     t=    92386.9
Qu      24571 E=     -395.9203713103 steps=  871 RMS= 0.94583E-03 Markov E=    -404.1776924     t=    92389.8
Qu      24572 E=     -397.2345604250 steps=  564 RMS= 0.98588E-03 Markov E=    -404.1776924     t=    92391.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24573  did not converge
Qu      24573 E=     -404.1882970154 steps=  986 RMS= 0.59630E-01 Markov E=    -404.1776924     t=    92395.2
Qu      24574 E=     -397.0942419543 steps=  779 RMS= 0.72961E-03 Markov E=    -404.1882970     t=    92397.8
Qu      24575 E=     -403.3079053232 steps=  808 RMS= 0.88664E-03 Markov E=    -404.1882970     t=    92400.5
Qu      24576 E=     -381.1314769755 steps=  700 RMS= 0.83758E-03 Markov E=    -404.1882970     t=    92402.8
Qu      24577 E=     -389.2968341969 steps=  679 RMS= 0.80039E-03 Markov E=    -404.1882970     t=    92405.0
WARNING - Quench   24578  did not converge
Qu      24578 E=   912846.3532702358 steps=10000 RMS=  3.1686     Markov E=    -404.1882970     t=    92449.0
Qu      24579 E=     -394.7971009754 steps=  846 RMS= 0.72172E-03 Markov E=    -404.1882970     t=    92452.0
Qu      24580 E=     -404.2593494411 steps=  884 RMS= 0.93871E-03 Markov E=    -404.1882970     t=    92455.2
Qu      24581 E=     -403.0543662043 steps=  424 RMS= 0.92179E-03 Markov E=    -404.2593494     t=    92456.3
Qu      24582 E=     -398.8301161640 steps=  873 RMS= 0.97818E-03 Markov E=    -403.0543662     t=    92459.5
Qu      24583 E=     -388.1795248247 steps=  662 RMS= 0.99113E-03 Markov E=    -403.0543662     t=    92461.7
Qu      24584 E=     -404.2584043424 steps=  612 RMS= 0.98154E-03 Markov E=    -403.0543662     t=    92463.7
WARNING - Quench   24585  did not converge
Qu      24585 E=  2008319.0392941170 steps=10000 RMS=  6.6960     Markov E=    -404.2584043     t=    92506.9
Qu      24586 E=     -403.1089044005 steps=  889 RMS= 0.81031E-03 Markov E=    -404.2584043     t=    92509.9
Qu      24587 E=   147261.3548906012 steps= 5275 RMS= 0.91967E-03 Markov E=    -404.2584043     t=    92532.3
Qu      24588 E=     -396.7671236736 steps=  598 RMS= 0.97004E-03 Markov E=    -404.2584043     t=    92534.1
Qu      24589 E=     -394.1232843695 steps=  644 RMS= 0.97691E-03 Markov E=    -404.2584043     t=    92536.2
Qu      24590 E=     -391.8485016817 steps=  657 RMS= 0.78252E-03 Markov E=    -404.2584043     t=    92538.3
Qu      24591 E=     -392.7302219469 steps=  817 RMS= 0.91638E-03 Markov E=    -404.2584043     t=    92541.0
Qu      24592 E=     2970.4620088012 steps=  756 RMS= 0.95756E-03 Markov E=    -404.2584043     t=    92543.6
Qu      24593 E=     -395.6004258791 steps=  741 RMS= 0.80606E-03 Markov E=    -404.2584043     t=    92546.1
Qu      24594 E=     -396.6235572034 steps=  507 RMS= 0.65648E-03 Markov E=    -404.2584043     t=    92547.6
Qu      24595 E=     -397.5315492086 steps=  749 RMS= 0.99080E-03 Markov E=    -404.2584043     t=    92550.2
Qu      24596 E=     -375.7665734962 steps=  745 RMS= 0.91278E-03 Markov E=    -404.2584043     t=    92552.7
Qu      24597 E=     -403.5692563873 steps=  986 RMS= 0.68311E-03 Markov E=    -404.2584043     t=    92556.1
Qu      24598 E=     -396.2641137336 steps=  807 RMS= 0.86069E-03 Markov E=    -404.2584043     t=    92558.9
Qu      24599 E=     -404.2583084638 steps=  386 RMS= 0.76599E-03 Markov E=    -404.2584043     t=    92560.0
Qu      24600 E=     3280.2946745236 steps=  923 RMS= 0.93058E-03 Markov E=    -404.2583085     t=    92563.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24601  did not converge
Qu      24601 E=     -392.5111458863 steps=  991 RMS= 0.21845     Markov E=    -404.2583085     t=    92566.9
Qu      24602 E=     -396.8398290980 steps=  928 RMS= 0.44800E-03 Markov E=    -404.2583085     t=    92570.2
Qu      24603 E=     -388.1072237421 steps=  904 RMS= 0.97432E-03 Markov E=    -404.2583085     t=    92573.5
Qu      24604 E=     -399.6397144315 steps=  831 RMS= 0.90742E-03 Markov E=    -404.2583085     t=    92576.2
Qu      24605 E=     -404.2584398989 steps=  500 RMS= 0.87664E-03 Markov E=    -404.2583085     t=    92577.7
Qu      24606 E=     -394.7452823065 steps= 1148 RMS= 0.91465E-03 Markov E=    -404.2584399     t=    92582.0
Qu      24607 E=     -388.4339561442 steps=  948 RMS= 0.93957E-03 Markov E=    -404.2584399     t=    92585.2
Qu      24608 E=     -405.2573466852 steps=  728 RMS= 0.73087E-03 Markov E=    -404.2584399     t=    92587.5
Qu      24609 E=     -397.1029445220 steps=  638 RMS= 0.83436E-03 Markov E=    -405.2573467     t=    92589.6
WARNING - Quench   24610  did not converge
Qu      24610 E=  2468214.5778467490 steps=10000 RMS=  11.944     Markov E=    -405.2573467     t=    92633.7
Qu      24611 E=     -396.4711978866 steps=  774 RMS= 0.90664E-03 Markov E=    -405.2573467     t=    92636.1
Qu      24612 E=     -400.3001977167 steps=  863 RMS= 0.47285E-03 Markov E=    -405.2573467     t=    92638.9
Qu      24613 E=     -385.3382002123 steps=  810 RMS= 0.89039E-03 Markov E=    -405.2573467     t=    92641.7
Qu      24614 E=     1921.0302254839 steps= 1240 RMS= 0.80585E-03 Markov E=    -405.2573467     t=    92646.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24615  did not converge
Qu      24615 E=     -387.8314631670 steps=  995 RMS= 0.10210E-01 Markov E=    -405.2573467     t=    92649.9
Qu      24616 E=     -395.7288757069 steps=  484 RMS= 0.95785E-03 Markov E=    -405.2573467     t=    92651.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24617  did not converge
Qu      24617 E=   974649.5781002529 steps= 7202 RMS= 0.34345E-01 Markov E=    -405.2573467     t=    92683.2
Qu      24618 E=     -394.7750016879 steps=  777 RMS= 0.97861E-03 Markov E=    -405.2573467     t=    92685.7
WARNING - Quench   24619  did not converge
Qu      24619 E=  1174795.9597188570 steps=10000 RMS=  6.1032     Markov E=    -405.2573467     t=    92728.7
Qu      24620 E=     -391.1137087421 steps=  714 RMS= 0.84027E-03 Markov E=    -405.2573467     t=    92731.0
Qu      24621 E=     -404.4742797408 steps=  734 RMS= 0.72702E-03 Markov E=    -405.2573467     t=    92733.5
Qu      24622 E=     2107.9266491264 steps= 1183 RMS= 0.77234E-03 Markov E=    -405.2573467     t=    92737.8
WARNING - Quench   24623  did not converge
Qu      24623 E=   416606.6104234367 steps=10000 RMS=  1.1558     Markov E=    -405.2573467     t=    92780.4
Qu      24624 E=     -396.0125918111 steps=  767 RMS= 0.62191E-03 Markov E=    -405.2573467     t=    92783.1
Qu      24625 E=     -387.3458880612 steps=  555 RMS= 0.94075E-03 Markov E=    -405.2573467     t=    92784.9
Qu      24626 E=     -403.5066904528 steps=  797 RMS= 0.97150E-03 Markov E=    -405.2573467     t=    92787.7
Qu      24627 E=     -399.9062109043 steps=  576 RMS= 0.94185E-03 Markov E=    -403.5066905     t=    92789.5
Qu      24628 E=     -403.5067212727 steps=  761 RMS= 0.94926E-03 Markov E=    -403.5066905     t=    92792.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24629  did not converge
Qu      24629 E=     -397.0381692865 steps=  991 RMS=  1394.6     Markov E=    -403.5067213     t=    92795.8
Qu      24630 E=     -392.3530906864 steps=  848 RMS= 0.91226E-03 Markov E=    -403.5067213     t=    92798.8
Qu      24631 E=     -402.8584285162 steps=  760 RMS= 0.93125E-03 Markov E=    -403.5067213     t=    92801.3
Qu      24632 E=     -399.7624453495 steps=  651 RMS= 0.77253E-03 Markov E=    -402.8584285     t=    92803.5
Qu      24633 E=     -394.9008689597 steps=  715 RMS= 0.97843E-03 Markov E=    -402.8584285     t=    92805.9
Qu      24634 E=     -383.0608261024 steps=  833 RMS= 0.99844E-03 Markov E=    -402.8584285     t=    92808.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24635  did not converge
Qu      24635 E=   374115.6855039871 steps= 7692 RMS= 0.13338E-02 Markov E=    -402.8584285     t=    92843.3
Qu      24636 E=     -377.1480360871 steps=  746 RMS= 0.91021E-03 Markov E=    -402.8584285     t=    92845.5
Qu      24637 E=     -397.8111788331 steps=  732 RMS= 0.82529E-03 Markov E=    -402.8584285     t=    92847.9
Qu      24638 E=     -401.6124537394 steps=  571 RMS= 0.98168E-03 Markov E=    -402.8584285     t=    92849.7
Qu      24639 E=     -403.5065173288 steps=  602 RMS= 0.92895E-03 Markov E=    -402.8584285     t=    92851.7
Qu      24640 E=     -385.0480001527 steps=  790 RMS= 0.86662E-03 Markov E=    -403.5065173     t=    92854.4
Qu      24641 E=     -397.1042479241 steps=  518 RMS= 0.99869E-03 Markov E=    -403.5065173     t=    92855.9
Qu      24642 E=     -402.5134270741 steps=  575 RMS= 0.91121E-03 Markov E=    -403.5065173     t=    92857.8
Qu      24643 E=     -397.1878257396 steps=  456 RMS= 0.96533E-03 Markov E=    -403.5065173     t=    92859.1
Qu      24644 E=     -402.9914504471 steps=  732 RMS= 0.90911E-03 Markov E=    -403.5065173     t=    92861.5
Qu      24645 E=     -403.5065269153 steps=  418 RMS= 0.63765E-03 Markov E=    -403.5065173     t=    92862.7
Qu      24646 E=     -397.8075465664 steps=  686 RMS= 0.91580E-03 Markov E=    -403.5065269     t=    92864.9
Qu      24647 E=     -393.3125370561 steps=  929 RMS= 0.75733E-03 Markov E=    -403.5065269     t=    92868.1
Qu      24648 E=     -398.3416885883 steps=  768 RMS= 0.98647E-03 Markov E=    -403.5065269     t=    92870.8
Qu      24649 E=     -396.2229618387 steps=  690 RMS= 0.90795E-03 Markov E=    -403.5065269     t=    92873.0
Qu      24650 E=     -401.9117859830 steps=  505 RMS= 0.99040E-03 Markov E=    -403.5065269     t=    92874.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      24651 E=     -380.4590163606 steps=  736 RMS= 0.86619E-03 Markov E=    -401.9117860     t=    92877.0
Qu      24652 E=     -403.7562525139 steps=  658 RMS= 0.91623E-03 Markov E=    -401.9117860     t=    92879.2
Qu      24653 E=     3274.7688631508 steps=  890 RMS= 0.88529E-03 Markov E=    -403.7562525     t=    92882.3
Qu      24654 E=     -394.7288463698 steps=  469 RMS= 0.98816E-03 Markov E=    -403.7562525     t=    92883.6
Qu      24655 E=     -382.7098465308 steps=  823 RMS= 0.92018E-03 Markov E=    -403.7562525     t=    92886.5
Qu      24656 E=     -401.5960147504 steps=  443 RMS= 0.94100E-03 Markov E=    -403.7562525     t=    92887.7
Qu      24657 E=     -400.9872328231 steps=  605 RMS= 0.98060E-03 Markov E=    -403.7562525     t=    92889.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24658  did not converge
Qu      24658 E=   605392.0291381914 steps= 8089 RMS= 0.42391E-02 Markov E=    -403.7562525     t=    92926.5
Qu      24659 E=     -403.2079831786 steps=  362 RMS= 0.89631E-03 Markov E=    -403.7562525     t=    92927.4
WARNING - Quench   24660  did not converge
Qu      24660 E=  1518770.7487634890 steps=10000 RMS= 0.50929     Markov E=    -403.2079832     t=    92972.5
THR  10 in SEG  1 has failed the amide bond check with angle70.418 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      24661 E=     -402.3009079508 steps=  674 RMS= 0.90174E-03 Markov E=    -403.2079832     t=    92974.7
Qu      24662 E=     -403.2079931321 steps=  630 RMS= 0.86394E-03 Markov E=    -402.3009080     t=    92976.8
Qu      24663 E=     -390.5974466564 steps=  502 RMS= 0.87797E-03 Markov E=    -403.2079931     t=    92978.2
Qu      24664 E=     -401.3620785363 steps=  461 RMS= 0.84265E-03 Markov E=    -403.2079931     t=    92979.6
Qu      24665 E=     -395.5458903459 steps=  635 RMS= 0.94290E-03 Markov E=    -401.3620785     t=    92981.6
Qu      24666 E=     3274.4811640382 steps=  655 RMS= 0.77395E-03 Markov E=    -401.3620785     t=    92983.8
Qu      24667 E=     -397.5044747640 steps=  570 RMS= 0.95469E-03 Markov E=    -401.3620785     t=    92985.6
Qu      24668 E=     -402.2871025473 steps=  494 RMS= 0.96784E-03 Markov E=    -401.3620785     t=    92987.1
Qu      24669 E=     -397.3279574730 steps=  466 RMS= 0.85120E-03 Markov E=    -402.2871025     t=    92988.4
Qu      24670 E=     -402.2168392939 steps=  402 RMS= 0.93595E-03 Markov E=    -402.2871025     t=    92989.5
Qu      24671 E=     -401.2666365069 steps=  870 RMS= 0.60973E-03 Markov E=    -402.2168393     t=    92992.6
Qu      24672 E=     -399.7680945809 steps=  625 RMS= 0.87691E-03 Markov E=    -402.2168393     t=    92994.7
Qu      24673 E=     -399.2739265476 steps=  927 RMS= 0.83466E-03 Markov E=    -402.2168393     t=    92998.0
Qu      24674 E=     -393.3421963121 steps=  966 RMS= 0.74486E-03 Markov E=    -402.2168393     t=    93001.5
Qu      24675 E=     -380.2382665587 steps= 1157 RMS= 0.87377E-03 Markov E=    -402.2168393     t=    93005.8
Qu      24676 E=     -390.8346449053 steps=  719 RMS= 0.98383E-03 Markov E=    -402.2168393     t=    93008.3
Qu      24677 E=     -403.5566336124 steps=  657 RMS= 0.98454E-03 Markov E=    -402.2168393     t=    93010.4
Qu      24678 E=     -403.5566853447 steps=  693 RMS= 0.96324E-03 Markov E=    -403.5566336     t=    93012.8
WARNING - Quench   24679  did not converge
Qu      24679 E=  1466803.3156889940 steps=10000 RMS= 0.10270     Markov E=    -403.5566853     t=    93056.1
WARNING - Quench   24680  did not converge
Qu      24680 E=  1067761.6768519990 steps=10000 RMS=  1.1641     Markov E=    -403.5566853     t=    93100.6
Qu      24681 E=     -395.3750821427 steps=  848 RMS= 0.98850E-03 Markov E=    -403.5566853     t=    93103.6
Qu      24682 E=     3318.7755846746 steps= 1601 RMS= 0.96348E-03 Markov E=    -403.5566853     t=    93109.6
Qu      24683 E=     -401.4496203872 steps=  754 RMS= 0.89322E-03 Markov E=    -403.5566853     t=    93112.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24684  did not converge
Qu      24684 E=   607737.6033126571 steps=  163 RMS=  477.93     Markov E=    -401.4496204     t=    93113.7
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      24685 E=     -389.5807786432 steps=  796 RMS= 0.64612E-03 Markov E=    -401.4496204     t=    93116.6
Qu      24686 E=     -380.7318148240 steps= 1312 RMS= 0.82620E-03 Markov E=    -401.4496204     t=    93121.0
Qu      24687 E=     -387.5381329897 steps= 1100 RMS= 0.90823E-03 Markov E=    -401.4496204     t=    93125.0
Qu      24688 E=     -403.1522746076 steps=  583 RMS= 0.70896E-03 Markov E=    -401.4496204     t=    93126.8
Qu      24689 E=     -401.6716161785 steps=  745 RMS= 0.67620E-03 Markov E=    -403.1522746     t=    93129.3
Qu      24690 E=     -400.9398510302 steps=  567 RMS= 0.96938E-03 Markov E=    -403.1522746     t=    93131.1
Qu      24691 E=     -384.1615329455 steps= 1012 RMS= 0.74148E-03 Markov E=    -400.9398510     t=    93134.4
Qu      24692 E=     -384.1618980366 steps=  685 RMS= 0.87907E-03 Markov E=    -400.9398510     t=    93136.7
Qu      24693 E=     -379.6702075656 steps=  829 RMS= 0.92160E-03 Markov E=    -400.9398510     t=    93139.5
Qu      24694 E=     -399.4821717480 steps=  546 RMS= 0.79300E-03 Markov E=    -400.9398510     t=    93141.2
Qu      24695 E=     3286.3499185736 steps=  922 RMS= 0.87107E-03 Markov E=    -400.9398510     t=    93144.4
Qu      24696 E=     -389.9224226603 steps=  768 RMS= 0.68305E-03 Markov E=    -400.9398510     t=    93146.9
Qu      24697 E=     -389.4701719372 steps=  734 RMS= 0.83612E-03 Markov E=    -400.9398510     t=    93149.4
Qu      24698 E=     2797.1824724435 steps=  776 RMS= 0.65218E-03 Markov E=    -400.9398510     t=    93152.1
Qu      24699 E=     -400.9397840060 steps=  354 RMS= 0.95891E-03 Markov E=    -400.9398510     t=    93153.0
Qu      24700 E=     -401.2077111169 steps=  830 RMS= 0.92053E-03 Markov E=    -400.9397840     t=    93156.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      24701 E=     -401.2077915462 steps=  430 RMS= 0.46625E-03 Markov E=    -401.2077111     t=    93157.3
Qu      24702 E=     -387.5299994750 steps=  434 RMS= 0.92631E-03 Markov E=    -401.2077915     t=    93158.4
Qu      24703 E=     -401.1753231757 steps=  682 RMS= 0.85873E-03 Markov E=    -401.2077915     t=    93160.7
Qu      24704 E=     -399.8316933147 steps=  493 RMS= 0.86571E-03 Markov E=    -401.1753232     t=    93162.1
Qu      24705 E=     -399.0138622378 steps=  882 RMS= 0.96063E-03 Markov E=    -401.1753232     t=    93165.1
Qu      24706 E=     -399.8313087602 steps=  460 RMS= 0.91652E-03 Markov E=    -401.1753232     t=    93166.4
Qu      24707 E=     -400.6912597194 steps=  668 RMS= 0.98186E-03 Markov E=    -401.1753232     t=    93168.7
Qu      24708 E=     -392.6233531005 steps=  667 RMS= 0.85742E-03 Markov E=    -400.6912597     t=    93170.8
Qu      24709 E=     -380.9239023995 steps=  869 RMS= 0.90473E-03 Markov E=    -400.6912597     t=    93173.9
Qu      24710 E=     -398.2494614449 steps=  449 RMS= 0.90027E-03 Markov E=    -400.6912597     t=    93175.1
Qu      24711 E=     -400.6300755521 steps=  429 RMS= 0.67829E-03 Markov E=    -400.6912597     t=    93176.4
Qu      24712 E=     -392.7114164887 steps=  497 RMS= 0.90865E-03 Markov E=    -400.6300756     t=    93177.8
Qu      24713 E=     2967.5077626632 steps=  782 RMS= 0.93313E-03 Markov E=    -400.6300756     t=    93180.6
Qu      24714 E=     -389.9791830445 steps=  493 RMS= 0.89959E-03 Markov E=    -400.6300756     t=    93182.0
Qu      24715 E=     -393.5717897037 steps=  592 RMS= 0.91494E-03 Markov E=    -400.6300756     t=    93184.0
Qu      24716 E=     -396.6574570474 steps=  567 RMS= 0.84994E-03 Markov E=    -400.6300756     t=    93185.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24717  did not converge
Qu      24717 E=     -399.8310489979 steps=  990 RMS= 0.20473     Markov E=    -400.6300756     t=    93189.4
Qu      24718 E=     -388.4017779128 steps=  707 RMS= 0.94672E-03 Markov E=    -399.8310490     t=    93191.8
Qu      24719 E=     -394.6931997014 steps=  580 RMS= 0.76348E-03 Markov E=    -399.8310490     t=    93193.6
Qu      24720 E=     -390.2067811919 steps=  856 RMS= 0.48541E-03 Markov E=    -399.8310490     t=    93196.6
Qu      24721 E=     -396.4889096776 steps=  814 RMS= 0.91995E-03 Markov E=    -399.8310490     t=    93199.3
Qu      24722 E=     -398.5251174258 steps=  497 RMS= 0.94778E-03 Markov E=    -399.8310490     t=    93200.8
Qu      24723 E=     -386.9364199644 steps=  633 RMS= 0.89384E-03 Markov E=    -398.5251174     t=    93202.9
Qu      24724 E=     -397.6612826661 steps=  534 RMS= 0.96166E-03 Markov E=    -398.5251174     t=    93204.6
Qu      24725 E=     -379.7706343297 steps=  785 RMS= 0.84408E-03 Markov E=    -397.6612827     t=    93207.1
Qu      24726 E=     -382.7615807682 steps=  508 RMS= 0.88100E-03 Markov E=    -397.6612827     t=    93208.6
Qu      24727 E=     -399.4564944862 steps=  501 RMS= 0.95477E-03 Markov E=    -397.6612827     t=    93210.1
Qu      24728 E=     -401.1295043113 steps=  507 RMS= 0.87717E-03 Markov E=    -399.4564945     t=    93211.6
WARNING - Quench   24729  did not converge
Qu      24729 E=  1864004.2619870110 steps=10000 RMS= 0.75381     Markov E=    -401.1295043     t=    93255.7
Qu      24730 E=     -403.3642926333 steps=  778 RMS= 0.98872E-03 Markov E=    -401.1295043     t=    93258.5
Qu      24731 E=     -400.4206630637 steps=  409 RMS= 0.98999E-03 Markov E=    -403.3642926     t=    93259.6
Qu      24732 E=     -400.3131600854 steps=  520 RMS= 0.91262E-03 Markov E=    -403.3642926     t=    93261.1
Qu      24733 E=     -392.0739977814 steps=  820 RMS= 0.82942E-03 Markov E=    -403.3642926     t=    93263.9
Qu      24734 E=     -402.6940988093 steps=  810 RMS= 0.91710E-03 Markov E=    -403.3642926     t=    93266.7
Qu      24735 E=     -390.4093520085 steps=  914 RMS= 0.76472E-03 Markov E=    -402.6940988     t=    93269.9
Qu      24736 E=     -396.3674616001 steps=  508 RMS= 0.96905E-03 Markov E=    -402.6940988     t=    93271.3
Qu      24737 E=     -400.4207114098 steps=  496 RMS= 0.97743E-03 Markov E=    -402.6940988     t=    93272.8
Qu      24738 E=     2091.0558629716 steps=  861 RMS= 0.79804E-03 Markov E=    -400.4207114     t=    93275.8
Qu      24739 E=     -387.8054826343 steps=  751 RMS= 0.92739E-03 Markov E=    -400.4207114     t=    93278.3
WARNING - Quench   24740  did not converge
Qu      24740 E=   417629.7685788865 steps=10000 RMS= 0.49761     Markov E=    -400.4207114     t=    93322.3
Qu      24741 E=     2097.2509608825 steps=  905 RMS= 0.82792E-03 Markov E=    -400.4207114     t=    93325.4
Qu      24742 E=     -400.2951187558 steps=  753 RMS= 0.93541E-03 Markov E=    -400.4207114     t=    93328.0
Qu      24743 E=     -397.6041357885 steps=  464 RMS= 0.76339E-03 Markov E=    -400.2951188     t=    93329.3
Qu      24744 E=     -397.6041097319 steps=  336 RMS= 0.99317E-03 Markov E=    -397.6041358     t=    93330.1
Qu      24745 E=     -394.3707987673 steps=  885 RMS= 0.96003E-03 Markov E=    -397.6041097     t=    93333.1
Qu      24746 E=     -400.4913657760 steps=  732 RMS= 0.97069E-03 Markov E=    -397.6041097     t=    93335.6
Qu      24747 E=     -400.9407495652 steps=  431 RMS= 0.88264E-03 Markov E=    -400.4913658     t=    93336.8
Qu      24748 E=     -400.9432173637 steps=  748 RMS= 0.58859E-03 Markov E=    -400.9407496     t=    93339.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24749  did not converge
Qu      24749 E=   912833.8837547372 steps= 6929 RMS= 0.52539E-02 Markov E=    -400.9432174     t=    93369.6
Qu      24750 E=     -400.9407235633 steps=  422 RMS= 0.95892E-03 Markov E=    -400.9432174     t=    93370.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      24751 E=     -392.9555786089 steps=  699 RMS= 0.75287E-03 Markov E=    -400.9407236     t=    93372.9
Qu      24752 E=     -400.9407066588 steps=  485 RMS= 0.99442E-03 Markov E=    -400.9407236     t=    93374.3
Qu      24753 E=     -400.4262244731 steps=  804 RMS= 0.62494E-03 Markov E=    -400.9407067     t=    93377.0
Qu      24754 E=     -393.4994158581 steps=  938 RMS= 0.89917E-03 Markov E=    -400.4262245     t=    93380.3
Qu      24755 E=     -400.9407730560 steps=  630 RMS= 0.64880E-03 Markov E=    -400.4262245     t=    93382.3
Qu      24756 E=     -400.9408885336 steps=  639 RMS= 0.89820E-03 Markov E=    -400.9407731     t=    93384.4
Qu      24757 E=     -373.7208229974 steps=  804 RMS= 0.94883E-03 Markov E=    -400.9408885     t=    93387.2
Qu      24758 E=     -402.1085967217 steps=  820 RMS= 0.71956E-03 Markov E=    -400.9408885     t=    93389.9
Qu      24759 E=     -388.4915816620 steps=  779 RMS= 0.83506E-03 Markov E=    -402.1085967     t=    93392.6
Qu      24760 E=     -401.3509768052 steps=  662 RMS= 0.78807E-03 Markov E=    -402.1085967     t=    93394.8
Qu      24761 E=     -394.1711955938 steps=  863 RMS= 0.89419E-03 Markov E=    -401.3509768     t=    93397.9
Qu      24762 E=     -401.3697037744 steps=  996 RMS= 0.71700E-03 Markov E=    -401.3509768     t=    93401.5
Qu      24763 E=     -396.0378081586 steps=  691 RMS= 0.99823E-03 Markov E=    -401.3697038     t=    93403.8
Qu      24764 E=     -402.8337659147 steps=  871 RMS= 0.93069E-03 Markov E=    -401.3697038     t=    93406.9
Qu      24765 E=     -385.4850944846 steps=  831 RMS= 0.87027E-03 Markov E=    -402.8337659     t=    93409.7
Qu      24766 E=     -395.1041029745 steps=  457 RMS= 0.85848E-03 Markov E=    -402.8337659     t=    93411.0
Qu      24767 E=     -395.9472452829 steps=  777 RMS= 0.82212E-03 Markov E=    -402.8337659     t=    93413.6
Qu      24768 E=     -398.5381660533 steps=  565 RMS= 0.90398E-03 Markov E=    -402.8337659     t=    93415.3
Qu      24769 E=     -396.1171203167 steps=  692 RMS= 0.76088E-03 Markov E=    -402.8337659     t=    93417.6
Qu      24770 E=     -402.8337211044 steps=  423 RMS= 0.94092E-03 Markov E=    -402.8337659     t=    93418.8
Qu      24771 E=     -396.7874472557 steps=  530 RMS= 0.90789E-03 Markov E=    -402.8337211     t=    93420.4
Qu      24772 E=     -397.8863543827 steps=  465 RMS= 0.97207E-03 Markov E=    -402.8337211     t=    93421.7
Qu      24773 E=     -402.8337355745 steps=  459 RMS= 0.90849E-03 Markov E=    -402.8337211     t=    93423.0
Qu      24774 E=     -400.8203607745 steps=  482 RMS= 0.85666E-03 Markov E=    -402.8337356     t=    93424.3
Qu      24775 E=     -395.5442382180 steps=  686 RMS= 0.89606E-03 Markov E=    -402.8337356     t=    93426.6
WARNING - Quench   24776  did not converge
Qu      24776 E=  1864007.3071079810 steps=10000 RMS= 0.53236     Markov E=    -402.8337356     t=    93470.3
Qu      24777 E=     -392.7998620627 steps=  714 RMS= 0.87334E-03 Markov E=    -402.8337356     t=    93472.6
Qu      24778 E=     -391.0211183910 steps=  759 RMS= 0.76600E-03 Markov E=    -402.8337356     t=    93475.1
Qu      24779 E=     -402.8337462668 steps=  573 RMS= 0.97103E-03 Markov E=    -402.8337356     t=    93476.9
Qu      24780 E=     -387.8667212581 steps=  758 RMS= 0.94904E-03 Markov E=    -402.8337463     t=    93479.4
Qu      24781 E=     -385.9420040700 steps=  904 RMS= 0.70956E-03 Markov E=    -402.8337463     t=    93482.5
Qu      24782 E=     -400.4596947829 steps=  940 RMS= 0.88384E-03 Markov E=    -402.8337463     t=    93485.9
Qu      24783 E=     3275.9727165126 steps=  768 RMS= 0.92464E-03 Markov E=    -400.4596948     t=    93488.5
Qu      24784 E=     -391.9535650060 steps=  740 RMS= 0.91357E-03 Markov E=    -400.4596948     t=    93490.8
Qu      24785 E=     -400.3180911809 steps=  599 RMS= 0.97594E-03 Markov E=    -400.4596948     t=    93492.7
Qu      24786 E=     -406.2956328088 steps=  755 RMS= 0.79773E-03 Markov E=    -400.3180912     t=    93495.2
WARNING - Quench   24787  did not converge
Qu      24787 E=  1021406.8831032950 steps=10000 RMS= 0.52844     Markov E=    -406.2956328     t=    93539.0
Qu      24788 E=     -406.4354304256 steps=  733 RMS= 0.80050E-03 Markov E=    -406.2956328     t=    93541.5
Qu      24789 E=     -403.5963394387 steps=  471 RMS= 0.95246E-03 Markov E=    -406.4354304     t=    93542.9
Qu      24790 E=     -392.5022389261 steps=  767 RMS= 0.51200E-03 Markov E=    -406.4354304     t=    93545.5
Qu      24791 E=     2971.8548067074 steps=  652 RMS= 0.59105E-03 Markov E=    -406.4354304     t=    93547.7
Qu      24792 E=     -407.0851057574 steps=  708 RMS= 0.98433E-03 Markov E=    -406.4354304     t=    93550.0
Qu      24793 E=     -404.7075285875 steps=  429 RMS= 0.93753E-03 Markov E=    -407.0851058     t=    93551.2
Qu      24794 E=     -407.3878449759 steps=  599 RMS= 0.87230E-03 Markov E=    -407.0851058     t=    93553.1
Qu      24795 E=     -390.4397397672 steps=  686 RMS= 0.97671E-03 Markov E=    -407.3878450     t=    93555.4
Qu      24796 E=     -405.1844560491 steps=  506 RMS= 0.94938E-03 Markov E=    -407.3878450     t=    93556.9
Qu      24797 E=     -380.0717702873 steps=  496 RMS= 0.97732E-03 Markov E=    -407.3878450     t=    93558.3
Qu      24798 E=     -397.8879705605 steps=  871 RMS= 0.94749E-03 Markov E=    -407.3878450     t=    93561.4
Qu      24799 E=     -401.4079811091 steps=  830 RMS= 0.50428E-03 Markov E=    -407.3878450     t=    93564.2
Qu      24800 E=     3271.9157319684 steps=  861 RMS= 0.87251E-03 Markov E=    -407.3878450     t=    93567.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      24801 E=     -402.6511542076 steps=  809 RMS= 0.95170E-03 Markov E=    -407.3878450     t=    93570.2
Qu      24802 E=     3322.7870986839 steps= 1060 RMS= 0.96264E-03 Markov E=    -407.3878450     t=    93574.0
Qu      24803 E=     -406.5743919766 steps=  468 RMS= 0.78930E-03 Markov E=    -407.3878450     t=    93575.4
Qu      24804 E=     -382.5730174712 steps=  928 RMS= 0.95187E-03 Markov E=    -407.3878450     t=    93578.7
Qu      24805 E=     -400.4102571334 steps=  801 RMS= 0.97245E-03 Markov E=    -407.3878450     t=    93581.5
Qu      24806 E=     -398.4791153109 steps=  954 RMS= 0.81219E-03 Markov E=    -407.3878450     t=    93584.9
Qu      24807 E=     -396.3617618965 steps=  505 RMS= 0.75004E-03 Markov E=    -407.3878450     t=    93586.4
Qu      24808 E=     2087.0594721894 steps=  982 RMS= 0.60636E-03 Markov E=    -407.3878450     t=    93590.1
Qu      24809 E=     -394.8204089163 steps=  617 RMS= 0.99571E-03 Markov E=    -407.3878450     t=    93592.1
Qu      24810 E=     -388.7707371329 steps=  793 RMS= 0.48184E-03 Markov E=    -407.3878450     t=    93594.8
Qu      24811 E=     -383.8145270520 steps=  861 RMS= 0.72156E-03 Markov E=    -407.3878450     t=    93597.8
Qu      24812 E=     -407.3878226108 steps=  423 RMS= 0.89620E-03 Markov E=    -407.3878450     t=    93598.9
Qu      24813 E=     -386.9690474662 steps=  633 RMS= 0.84084E-03 Markov E=    -407.3878226     t=    93601.0
Qu      24814 E=     2102.1868924047 steps=  713 RMS= 0.98541E-03 Markov E=    -407.3878226     t=    93603.4
Qu      24815 E=   147214.7677308784 steps= 5527 RMS= 0.87363E-03 Markov E=    -407.3878226     t=    93627.4
Qu      24816 E=     -401.7481233104 steps=  678 RMS= 0.86967E-03 Markov E=    -407.3878226     t=    93629.6
Qu      24817 E=     -399.3800690791 steps=  963 RMS= 0.68319E-03 Markov E=    -407.3878226     t=    93633.0
Qu      24818 E=     -407.3878530021 steps=  462 RMS= 0.94162E-03 Markov E=    -407.3878226     t=    93634.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24819  did not converge
Qu      24819 E=  1068202.8893052660 steps= 9192 RMS= 0.11472E-01 Markov E=    -407.3878530     t=    93673.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24820  did not converge
Qu      24820 E=     -393.6946717693 steps=  990 RMS= 0.77717E-01 Markov E=    -407.3878530     t=    93677.1
Qu      24821 E=     -399.9128154385 steps=  550 RMS= 0.81798E-03 Markov E=    -407.3878530     t=    93678.8
Qu      24822 E=     -405.7249990992 steps=  708 RMS= 0.90898E-03 Markov E=    -407.3878530     t=    93681.2
Qu      24823 E=     -398.9354292047 steps=  623 RMS= 0.88990E-03 Markov E=    -407.3878530     t=    93683.2
Qu      24824 E=     -400.3831656637 steps=  872 RMS= 0.91346E-03 Markov E=    -407.3878530     t=    93686.2
Qu      24825 E=   148607.1525196451 steps= 4446 RMS= 0.56631E-03 Markov E=    -407.3878530     t=    93705.5
Qu      24826 E=     -404.6163888655 steps=  446 RMS= 0.93541E-03 Markov E=    -407.3878530     t=    93706.8
Qu      24827 E=     -398.9808395843 steps=  771 RMS= 0.79559E-03 Markov E=    -404.6163889     t=    93709.4
Qu      24828 E=     -401.1099947493 steps=  699 RMS= 0.83910E-03 Markov E=    -404.6163889     t=    93711.6
Qu      24829 E=     -387.3613508547 steps=  724 RMS= 0.56679E-03 Markov E=    -404.6163889     t=    93714.0
Qu      24830 E=     -385.4379920322 steps=  823 RMS= 0.74325E-03 Markov E=    -404.6163889     t=    93716.9
Qu      24831 E=     -383.1023857420 steps=  565 RMS= 0.99769E-03 Markov E=    -404.6163889     t=    93718.6
Qu      24832 E=     -394.2042073272 steps= 1292 RMS= 0.65396E-03 Markov E=    -404.6163889     t=    93723.6
Qu      24833 E=     -393.6951088883 steps=  549 RMS= 0.98095E-03 Markov E=    -404.6163889     t=    93725.3
Qu      24834 E=     -400.7001262527 steps=  681 RMS= 0.61868E-03 Markov E=    -404.6163889     t=    93727.5
Qu      24835 E=     -399.6839627454 steps=  814 RMS= 0.90458E-03 Markov E=    -404.6163889     t=    93730.3
Qu      24836 E=     -389.2612385144 steps=  640 RMS= 0.83014E-03 Markov E=    -404.6163889     t=    93732.4
Qu      24837 E=     -394.4704139176 steps=  697 RMS= 0.87981E-03 Markov E=    -404.6163889     t=    93734.8
Qu      24838 E=     -407.2856214666 steps=  583 RMS= 0.79533E-03 Markov E=    -404.6163889     t=    93736.7
Qu      24839 E=     -407.2856183162 steps=  392 RMS= 0.92457E-03 Markov E=    -407.2856215     t=    93737.7
Qu      24840 E=     -399.4208673554 steps=  732 RMS= 0.86433E-03 Markov E=    -407.2856183     t=    93740.3
Qu      24841 E=     -403.8703711095 steps=  785 RMS= 0.81780E-03 Markov E=    -407.2856183     t=    93743.0
Qu      24842 E=     -397.7463031746 steps=  485 RMS= 0.95121E-03 Markov E=    -407.2856183     t=    93744.4
Qu      24843 E=     -406.1514807069 steps=  675 RMS= 0.71547E-03 Markov E=    -407.2856183     t=    93746.6
Qu      24844 E=     -400.1962917028 steps=  830 RMS= 0.98216E-03 Markov E=    -406.1514807     t=    93749.5
Qu      24845 E=     -391.1460087222 steps=  856 RMS= 0.86411E-03 Markov E=    -406.1514807     t=    93752.5
Qu      24846 E=     -392.5840992702 steps=  929 RMS= 0.92569E-03 Markov E=    -406.1514807     t=    93755.8
Qu      24847 E=     -401.4139033068 steps=  838 RMS= 0.89589E-03 Markov E=    -406.1514807     t=    93758.6
Qu      24848 E=     -389.6487030895 steps=  627 RMS= 0.82085E-03 Markov E=    -406.1514807     t=    93760.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24849  did not converge
Qu      24849 E=     -383.2704714899 steps=  995 RMS= 0.53138E-01 Markov E=    -406.1514807     t=    93763.9
Qu      24850 E=     -401.0585390327 steps=  697 RMS= 0.76658E-03 Markov E=    -406.1514807     t=    93766.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      24851 E=     -395.9872454227 steps=  738 RMS= 0.90146E-03 Markov E=    -406.1514807     t=    93768.8
Qu      24852 E=     3284.5354874178 steps=  850 RMS= 0.86088E-03 Markov E=    -406.1514807     t=    93771.7
Qu      24853 E=     -381.8611521709 steps=  738 RMS= 0.93323E-03 Markov E=    -406.1514807     t=    93774.1
Qu      24854 E=   147612.8737404270 steps= 5324 RMS= 0.78500E-03 Markov E=    -406.1514807     t=    93797.4
Qu      24855 E=     -395.8854364049 steps=  533 RMS= 0.96869E-03 Markov E=    -406.1514807     t=    93799.0
Qu      24856 E=     -399.7137301368 steps=  498 RMS= 0.68423E-03 Markov E=    -406.1514807     t=    93800.4
Qu      24857 E=     -406.4411308866 steps=  967 RMS= 0.99562E-03 Markov E=    -406.1514807     t=    93803.9
Qu      24858 E=     -404.2024212228 steps=  934 RMS= 0.67137E-03 Markov E=    -406.4411309     t=    93807.4
Qu      24859 E=     -404.1784762627 steps=  796 RMS= 0.59105E-03 Markov E=    -406.4411309     t=    93810.1
Qu      24860 E=     -399.4006552365 steps=  546 RMS= 0.89285E-03 Markov E=    -406.4411309     t=    93811.8
Qu      24861 E=     -406.1514944569 steps=  572 RMS= 0.91104E-03 Markov E=    -406.4411309     t=    93813.6
Qu      24862 E=     -400.6718246257 steps=  484 RMS= 0.94927E-03 Markov E=    -406.1514945     t=    93815.1
Qu      24863 E=     -392.1012769350 steps= 1000 RMS= 0.73236E-03 Markov E=    -406.1514945     t=    93818.7
Qu      24864 E=     -404.3450084393 steps=  745 RMS= 0.97146E-03 Markov E=    -406.1514945     t=    93821.2
Qu      24865 E=     -403.5615238624 steps=  829 RMS= 0.88934E-03 Markov E=    -406.1514945     t=    93824.1
Qu      24866 E=     -397.8962113684 steps= 1325 RMS= 0.99976E-03 Markov E=    -406.1514945     t=    93829.1
Qu      24867 E=     -387.2822570827 steps=  813 RMS= 0.87024E-03 Markov E=    -406.1514945     t=    93832.0
Qu      24868 E=     -396.2257634895 steps=  487 RMS= 0.93742E-03 Markov E=    -406.1514945     t=    93833.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24869  did not converge
Qu      24869 E=     -406.2117928234 steps=  991 RMS= 0.51533E-01 Markov E=    -406.1514945     t=    93837.1
Qu      24870 E=     -406.4354086869 steps=  439 RMS= 0.97316E-03 Markov E=    -406.2117928     t=    93838.4
Qu      24871 E=     -399.4564764888 steps=  683 RMS= 0.95896E-03 Markov E=    -406.4354087     t=    93840.7
Qu      24872 E=     -401.1741168925 steps=  478 RMS= 0.66138E-03 Markov E=    -406.4354087     t=    93842.1
Qu      24873 E=     -406.4354350786 steps=  691 RMS= 0.90139E-03 Markov E=    -406.4354087     t=    93844.5
Qu      24874 E=     -404.2161656057 steps=  983 RMS= 0.98957E-03 Markov E=    -406.4354351     t=    93848.1
Qu      24875 E=     -376.8380587926 steps=  715 RMS= 0.89497E-03 Markov E=    -406.4354351     t=    93850.6
Qu      24876 E=   146803.7671047595 steps= 5570 RMS= 0.77562E-03 Markov E=    -406.4354351     t=    93875.3
Qu      24877 E=     -399.8934148762 steps=  899 RMS= 0.93962E-03 Markov E=    -406.4354351     t=    93878.6
Qu      24878 E=     -397.8535031380 steps=  741 RMS= 0.99284E-03 Markov E=    -406.4354351     t=    93881.1
Qu      24879 E=     -405.6829889029 steps=  678 RMS= 0.77330E-03 Markov E=    -406.4354351     t=    93883.4
Qu      24880 E=     -406.9166297837 steps=  513 RMS= 0.82901E-03 Markov E=    -405.6829889     t=    93884.9
Qu      24881 E=     -406.6836394157 steps=  952 RMS= 0.69216E-03 Markov E=    -406.9166298     t=    93888.3
Qu      24882 E=     -406.9166334009 steps=  503 RMS= 0.83004E-03 Markov E=    -406.6836394     t=    93889.8
WARNING - Quench   24883  did not converge
Qu      24883 E=   973190.7277301042 steps=10000 RMS=  2.8179     Markov E=    -406.9166334     t=    93932.0
Qu      24884 E=     -377.7325036837 steps=  652 RMS= 0.82304E-03 Markov E=    -406.9166334     t=    93934.0
Qu      24885 E=     -400.8393063387 steps=  774 RMS= 0.93389E-03 Markov E=    -406.9166334     t=    93936.6
Qu      24886 E=     -387.0944955588 steps=  887 RMS= 0.99715E-03 Markov E=    -406.9166334     t=    93939.7
Qu      24887 E=     -406.9341855492 steps=  630 RMS= 0.66420E-03 Markov E=    -406.9166334     t=    93941.7
Qu      24888 E=     -383.4165010017 steps=  883 RMS= 0.88134E-03 Markov E=    -406.9341855     t=    93944.8
Qu      24889 E=     -403.0901557795 steps=  467 RMS= 0.79864E-03 Markov E=    -406.9341855     t=    93946.1
Qu      24890 E=   147631.0129325424 steps= 4788 RMS= 0.78843E-03 Markov E=    -406.9341855     t=    93966.6
Qu      24891 E=     -400.4775223941 steps=  677 RMS= 0.98828E-03 Markov E=    -406.9341855     t=    93968.7
Qu      24892 E=     2956.4950651384 steps=  858 RMS= 0.75959E-03 Markov E=    -406.9341855     t=    93971.8
Qu      24893 E=     -406.7967396590 steps=  605 RMS= 0.79725E-03 Markov E=    -406.9341855     t=    93973.7
Qu      24894 E=     -401.8212451643 steps=  448 RMS= 0.73876E-03 Markov E=    -406.7967397     t=    93975.0
Qu      24895 E=     -404.1820407245 steps=  562 RMS= 0.95719E-03 Markov E=    -406.7967397     t=    93976.7
Qu      24896 E=     -396.8654677905 steps=  631 RMS= 0.99483E-03 Markov E=    -406.7967397     t=    93978.8
Qu      24897 E=     -404.1371403301 steps=  597 RMS= 0.90173E-03 Markov E=    -406.7967397     t=    93980.7
Qu      24898 E=     -396.3456436719 steps=  703 RMS= 0.95871E-03 Markov E=    -406.7967397     t=    93983.1
Qu      24899 E=     -395.8539676519 steps=  964 RMS= 0.71170E-03 Markov E=    -406.7967397     t=    93986.4
Qu      24900 E=     -391.6059778420 steps=  987 RMS= 0.90567E-03 Markov E=    -406.7967397     t=    93989.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      24901 E=     3290.1759348501 steps=  799 RMS= 0.87015E-03 Markov E=    -406.7967397     t=    93992.6
Qu      24902 E=     -404.1438622797 steps=  527 RMS= 0.81060E-03 Markov E=    -406.7967397     t=    93994.2
Qu      24903 E=     -396.6265035235 steps=  713 RMS= 0.82005E-03 Markov E=    -404.1438623     t=    93996.6
Qu      24904 E=     -404.1438130900 steps=  399 RMS= 0.99397E-03 Markov E=    -404.1438623     t=    93997.7
Qu      24905 E=     -402.2114783917 steps=  689 RMS= 0.72220E-03 Markov E=    -404.1438131     t=    94000.0
Qu      24906 E=     -399.0961382074 steps=  634 RMS= 0.93602E-03 Markov E=    -404.1438131     t=    94002.0
Qu      24907 E=     -404.1438530803 steps=  421 RMS= 0.90903E-03 Markov E=    -404.1438131     t=    94003.2
Qu      24908 E=     -389.4735022666 steps=  458 RMS= 0.87485E-03 Markov E=    -404.1438531     t=    94004.5
Qu      24909 E=     -390.4263145042 steps=  844 RMS= 0.64570E-03 Markov E=    -404.1438531     t=    94007.5
Qu      24910 E=     -401.8506696694 steps=  513 RMS= 0.76504E-03 Markov E=    -404.1438531     t=    94009.1
Qu      24911 E=     -391.9803757889 steps=  561 RMS= 0.91089E-03 Markov E=    -401.8506697     t=    94010.7
Qu      24912 E=     -404.1438253278 steps=  505 RMS= 0.96740E-03 Markov E=    -401.8506697     t=    94012.2
Qu      24913 E=     -396.0999945242 steps=  620 RMS= 0.86040E-03 Markov E=    -404.1438253     t=    94014.2
Qu      24914 E=     -399.5889876134 steps=  792 RMS= 0.90046E-03 Markov E=    -404.1438253     t=    94017.0
Qu      24915 E=     -380.3377782511 steps=  961 RMS= 0.58869E-03 Markov E=    -404.1438253     t=    94020.5
Qu      24916 E=     -381.9337525248 steps= 1029 RMS= 0.74694E-03 Markov E=    -404.1438253     t=    94024.1
Qu      24917 E=     -400.4756966948 steps=  734 RMS= 0.94906E-03 Markov E=    -404.1438253     t=    94026.6
Qu      24918 E=     -394.0010173874 steps=  887 RMS= 0.86979E-03 Markov E=    -404.1438253     t=    94029.9
Qu      24919 E=     -395.4090826361 steps=  857 RMS= 0.65220E-03 Markov E=    -404.1438253     t=    94032.8
Qu      24920 E=     3299.8889223972 steps=  958 RMS= 0.95444E-03 Markov E=    -404.1438253     t=    94036.4
Qu      24921 E=     -398.3604211055 steps=  582 RMS= 0.95210E-03 Markov E=    -404.1438253     t=    94038.2
Qu      24922 E=     -401.8084198947 steps=  417 RMS= 0.95065E-03 Markov E=    -404.1438253     t=    94039.4
Qu      24923 E=     -397.1900401572 steps=  826 RMS= 0.78953E-03 Markov E=    -401.8084199     t=    94042.3
Qu      24924 E=     -380.6761399614 steps= 1099 RMS= 0.81363E-03 Markov E=    -401.8084199     t=    94046.0
Qu      24925 E=     -395.3102712394 steps= 1469 RMS= 0.81965E-03 Markov E=    -401.8084199     t=    94051.8
Qu      24926 E=   146680.4951655117 steps= 4225 RMS= 0.40096E-03 Markov E=    -401.8084199     t=    94070.3
Qu      24927 E=     -398.3998094786 steps=  434 RMS= 0.97874E-03 Markov E=    -401.8084199     t=    94071.5
Qu      24928 E=     -393.8597912677 steps=  648 RMS= 0.89865E-03 Markov E=    -401.8084199     t=    94073.6
Qu      24929 E=     -401.8084244260 steps=  569 RMS= 0.95211E-03 Markov E=    -401.8084199     t=    94075.4
Qu      24930 E=     3304.8895168239 steps=  474 RMS= 0.96432E-03 Markov E=    -401.8084244     t=    94076.8
Qu      24931 E=     -398.9583033868 steps=  672 RMS= 0.93110E-03 Markov E=    -401.8084244     t=    94079.1
Qu      24932 E=     -404.1438568974 steps=  419 RMS= 0.93784E-03 Markov E=    -401.8084244     t=    94080.3
Qu      24933 E=     -404.1438482834 steps=  426 RMS= 0.78168E-03 Markov E=    -404.1438569     t=    94081.5
Qu      24934 E=     -398.7212792503 steps=  449 RMS= 0.95478E-03 Markov E=    -404.1438483     t=    94082.7
Qu      24935 E=     -401.3189053627 steps=  375 RMS= 0.95168E-03 Markov E=    -404.1438483     t=    94083.7
Qu      24936 E=     -400.0379296981 steps=  435 RMS= 0.91051E-03 Markov E=    -401.3189054     t=    94084.9
Qu      24937 E=     -400.2995867386 steps=  742 RMS= 0.75042E-03 Markov E=    -400.0379297     t=    94087.5
WARNING - Quench   24938  did not converge
Qu      24938 E=   602776.1070424455 steps=10000 RMS= 0.70552     Markov E=    -400.2995867     t=    94131.7
Qu      24939 E=     -379.2758198985 steps=  800 RMS= 0.87653E-03 Markov E=    -400.2995867     t=    94134.5
Qu      24940 E=     -392.1312570795 steps= 1064 RMS= 0.82261E-03 Markov E=    -400.2995867     t=    94138.5
Qu      24941 E=     -397.9826043767 steps=  609 RMS= 0.97092E-03 Markov E=    -400.2995867     t=    94140.4
Qu      24942 E=     -376.8039982407 steps=  633 RMS= 0.80083E-03 Markov E=    -400.2995867     t=    94142.5
Qu      24943 E=     -397.7457336971 steps=  847 RMS= 0.80225E-03 Markov E=    -400.2995867     t=    94145.5
Qu      24944 E=     -404.1438231415 steps=  669 RMS= 0.94937E-03 Markov E=    -400.2995867     t=    94147.8
Qu      24945 E=     -400.8623303658 steps=  543 RMS= 0.83813E-03 Markov E=    -404.1438231     t=    94149.4
Qu      24946 E=     -402.2766424069 steps=  448 RMS= 0.89971E-03 Markov E=    -404.1438231     t=    94150.7
Qu      24947 E=     -399.0512961875 steps=  742 RMS= 0.63578E-03 Markov E=    -404.1438231     t=    94153.2
Qu      24948 E=     -371.6906962175 steps= 1473 RMS= 0.84527E-03 Markov E=    -404.1438231     t=    94158.9
Qu      24949 E=     -399.5327523188 steps=  639 RMS= 0.96291E-03 Markov E=    -404.1438231     t=    94161.1
Qu      24950 E=     -379.2717488099 steps= 1110 RMS= 0.94863E-03 Markov E=    -404.1438231     t=    94164.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      24951 E=     -404.1438332683 steps=  380 RMS= 0.85816E-03 Markov E=    -404.1438231     t=    94165.9
Qu      24952 E=     -385.0215009714 steps= 1052 RMS= 0.83354E-03 Markov E=    -404.1438333     t=    94169.6
Qu      24953 E=     -389.1922303043 steps=  758 RMS= 0.96637E-03 Markov E=    -404.1438333     t=    94172.3
Qu      24954 E=     -399.4509050799 steps=  638 RMS= 0.81392E-03 Markov E=    -404.1438333     t=    94174.3
Qu      24955 E=     -403.2495235177 steps=  500 RMS= 0.86169E-03 Markov E=    -404.1438333     t=    94175.8
Qu      24956 E=     -403.8498915745 steps=  626 RMS= 0.81287E-03 Markov E=    -403.2495235     t=    94177.8
Qu      24957 E=     -393.7605219463 steps=  647 RMS= 0.95976E-03 Markov E=    -403.8498916     t=    94179.9
Qu      24958 E=     -403.7902260689 steps=  497 RMS= 0.73529E-03 Markov E=    -403.8498916     t=    94181.5
Qu      24959 E=     -402.0397368574 steps=  715 RMS= 0.82410E-03 Markov E=    -403.7902261     t=    94183.9
Qu      24960 E=     -393.5425440414 steps=  743 RMS= 0.89751E-03 Markov E=    -402.0397369     t=    94186.4
Qu      24961 E=     -399.9618591143 steps=  775 RMS= 0.97093E-03 Markov E=    -402.0397369     t=    94189.1
Qu      24962 E=     -394.0414835275 steps=  633 RMS= 0.89116E-03 Markov E=    -402.0397369     t=    94191.1
Qu      24963 E=     -398.1326348257 steps=  798 RMS= 0.95477E-03 Markov E=    -402.0397369     t=    94193.6
Qu      24964 E=     -402.0399035125 steps= 1065 RMS= 0.84650E-03 Markov E=    -402.0397369     t=    94197.5
Qu      24965 E=     -398.4320121413 steps=  902 RMS= 0.88872E-03 Markov E=    -402.0399035     t=    94200.6
Qu      24966 E=     -402.0399671877 steps=  576 RMS= 0.80818E-03 Markov E=    -402.0399035     t=    94202.4
WARNING - Quench   24967  did not converge
Qu      24967 E=  1642251.3224402620 steps=10000 RMS= 0.90206     Markov E=    -402.0399672     t=    94245.9
Qu      24968 E=     -402.0399298296 steps=  426 RMS= 0.86157E-03 Markov E=    -402.0399672     t=    94247.1
Qu      24969 E=     -398.6424293901 steps=  790 RMS= 0.99260E-03 Markov E=    -402.0399298     t=    94249.7
Qu      24970 E=     -399.4277947214 steps=  820 RMS= 0.93294E-03 Markov E=    -398.6424294     t=    94252.7
Qu      24971 E=     -390.3247749422 steps=  802 RMS= 0.92900E-03 Markov E=    -399.4277947     t=    94255.3
Qu      24972 E=     -401.0397157838 steps=  743 RMS= 0.70075E-03 Markov E=    -399.4277947     t=    94257.9
Qu      24973 E=     3326.8509828582 steps=  924 RMS= 0.95588E-03 Markov E=    -401.0397158     t=    94261.1
Qu      24974 E=     -384.1874815737 steps=  676 RMS= 0.88338E-03 Markov E=    -401.0397158     t=    94263.2
Qu      24975 E=     -398.0051948209 steps=  672 RMS= 0.74072E-03 Markov E=    -401.0397158     t=    94265.4
Qu      24976 E=     -389.8826762988 steps=  813 RMS= 0.84162E-03 Markov E=    -401.0397158     t=    94268.2
WARNING - Quench   24977  did not converge
Qu      24977 E=  1011218.0575015300 steps=10000 RMS=  3.2535     Markov E=    -401.0397158     t=    94312.6
Qu      24978 E=     -402.0415882775 steps=  651 RMS= 0.87811E-03 Markov E=    -401.0397158     t=    94314.8
Qu      24979 E=     -402.0399656040 steps=  448 RMS= 0.92203E-03 Markov E=    -402.0415883     t=    94316.1
Qu      24980 E=     -402.0425164362 steps=  715 RMS= 0.60034E-03 Markov E=    -402.0399656     t=    94318.5
Qu      24981 E=     -402.1114579010 steps=  563 RMS= 0.96382E-03 Markov E=    -402.0425164     t=    94320.2
Qu      24982 E=     -402.0399607730 steps=  621 RMS= 0.80491E-03 Markov E=    -402.1114579     t=    94322.3
Qu      24983 E=     -402.0399230858 steps=  433 RMS= 0.89250E-03 Markov E=    -402.0399608     t=    94323.5
Qu      24984 E=     -402.0143159082 steps=  667 RMS= 0.88532E-03 Markov E=    -402.0399231     t=    94325.7
Qu      24985 E=     -402.1012553951 steps=  809 RMS= 0.52240E-03 Markov E=    -402.0143159     t=    94328.6
Qu      24986 E=     -397.9312562608 steps=  823 RMS= 0.91299E-03 Markov E=    -402.1012554     t=    94331.5
Qu      24987 E=     -402.1011263916 steps=  743 RMS= 0.97796E-03 Markov E=    -402.1012554     t=    94334.1
newres> Moving current best minimum to position      3 in the AVOID list E=    -407.5687999    
newres> Energy has not improved since step    19986 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      24988 E=     -402.1012107212 steps=  470 RMS= 0.92939E-03 Markov E=    -402.1012159     t=    94337.7
Qu      24989 E=     -402.2016048981 steps=  619 RMS= 0.95066E-03 Markov E=    -402.1012107     t=    94339.8
Qu      24990 E=     -402.2016076785 steps=  544 RMS= 0.96584E-03 Markov E=    -402.2016049     t=    94341.5
Qu      24991 E=     -398.7571562252 steps=  722 RMS= 0.95262E-03 Markov E=    -402.2016077     t=    94343.9
Qu      24992 E=     -393.9511165064 steps=  753 RMS= 0.90911E-03 Markov E=    -402.2016077     t=    94346.5
Qu      24993 E=     -402.1081744789 steps=  810 RMS= 0.83871E-03 Markov E=    -402.2016077     t=    94349.4
Qu      24994 E=     -403.0872267839 steps=  636 RMS= 0.99685E-03 Markov E=    -402.1081745     t=    94351.5
Qu      24995 E=     -403.0872308316 steps=  451 RMS= 0.89487E-03 Markov E=    -403.0872268     t=    94352.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   24996  did not converge
Qu      24996 E=     -387.1389366195 steps=  995 RMS= 0.64902E-02 Markov E=    -403.0872308     t=    94356.6
Qu      24997 E=     -401.6595726007 steps=  371 RMS= 0.98460E-03 Markov E=    -403.0872308     t=    94357.6
Qu      24998 E=     -396.5898880034 steps=  751 RMS= 0.84371E-03 Markov E=    -401.6595726     t=    94360.2
Qu      24999 E=     -401.6596350174 steps=  732 RMS= 0.92546E-03 Markov E=    -401.6595726     t=    94362.8
Qu      25000 E=     -399.3011719763 steps=  499 RMS= 0.86090E-03 Markov E=    -401.6596350     t=    94364.3
Acceptance ratio for previous     50 steps=  0.6429  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
WARNING - Quench   25001  did not converge
Qu      25001 E=  1481728.3241427260 steps=10000 RMS=  1.6131     Markov E=    -401.6596350     t=    94408.5
Qu      25002 E=     -386.7274553198 steps=  653 RMS= 0.94030E-03 Markov E=    -401.6596350     t=    94410.6
Qu      25003 E=     -399.9416057309 steps=  868 RMS= 0.94434E-03 Markov E=    -401.6596350     t=    94413.6
Qu      25004 E=     -402.0324127238 steps=  518 RMS= 0.86035E-03 Markov E=    -401.6596350     t=    94415.3
Qu      25005 E=     -399.9916486412 steps=  925 RMS= 0.96950E-03 Markov E=    -402.0324127     t=    94418.6
Qu      25006 E=     -393.6061603152 steps=  759 RMS= 0.93843E-03 Markov E=    -402.0324127     t=    94421.2
Qu      25007 E=     -384.5049820739 steps=  955 RMS= 0.94255E-03 Markov E=    -402.0324127     t=    94424.7
Qu      25008 E=     -398.8090183648 steps=  491 RMS= 0.83518E-03 Markov E=    -402.0324127     t=    94426.1
Qu      25009 E=     -401.4029799153 steps=  753 RMS= 0.85366E-03 Markov E=    -402.0324127     t=    94428.8
Qu      25010 E=     -400.8486596978 steps=  395 RMS= 0.62375E-03 Markov E=    -402.0324127     t=    94429.9
Qu      25011 E=     -398.8177867684 steps=  853 RMS= 0.87015E-03 Markov E=    -400.8486597     t=    94433.0
Qu      25012 E=     -398.7708230865 steps=  650 RMS= 0.89906E-03 Markov E=    -398.8177868     t=    94435.2
Qu      25013 E=     -398.7354540693 steps=  653 RMS= 0.80356E-03 Markov E=    -398.7708231     t=    94437.3
Qu      25014 E=     -394.8994515644 steps=  656 RMS= 0.98357E-03 Markov E=    -398.7354541     t=    94439.5
Qu      25015 E=     -394.3040185130 steps=  585 RMS= 0.74623E-03 Markov E=    -398.7354541     t=    94441.4
Qu      25016 E=     -398.3862791497 steps=  678 RMS= 0.96577E-03 Markov E=    -398.7354541     t=    94443.7
Qu      25017 E=     -384.3625442213 steps=  495 RMS= 0.72004E-03 Markov E=    -398.3862791     t=    94445.1
Qu      25018 E=     -397.6447296518 steps=  371 RMS= 0.96609E-03 Markov E=    -398.3862791     t=    94446.1
Qu      25019 E=     -395.0211270767 steps=  510 RMS= 0.76178E-03 Markov E=    -397.6447297     t=    94447.7
Qu      25020 E=     -382.6081893549 steps=  709 RMS= 0.99530E-03 Markov E=    -397.6447297     t=    94449.9
Qu      25021 E=     -391.7729303804 steps=  438 RMS= 0.96186E-03 Markov E=    -397.6447297     t=    94451.2
Qu      25022 E=     -395.5172790661 steps=  354 RMS= 0.93421E-03 Markov E=    -397.6447297     t=    94452.2
Qu      25023 E=     -402.0116758295 steps=  868 RMS= 0.95804E-03 Markov E=    -397.6447297     t=    94455.3
Qu      25024 E=     -399.5890384647 steps=  736 RMS= 0.66029E-03 Markov E=    -402.0116758     t=    94457.9
Qu      25025 E=     -396.6159024930 steps=  587 RMS= 0.96309E-03 Markov E=    -402.0116758     t=    94459.8
Qu      25026 E=     -391.8452713856 steps=  524 RMS= 0.97694E-03 Markov E=    -402.0116758     t=    94461.3
Qu      25027 E=     -387.8606510778 steps=  700 RMS= 0.65567E-03 Markov E=    -402.0116758     t=    94463.7
Qu      25028 E=     -382.4727235391 steps=  677 RMS= 0.96078E-03 Markov E=    -402.0116758     t=    94465.9
Qu      25029 E=     -398.2767768202 steps=  627 RMS= 0.82395E-03 Markov E=    -402.0116758     t=    94467.9
Qu      25030 E=     -396.0387189774 steps=  774 RMS= 0.83776E-03 Markov E=    -402.0116758     t=    94470.5
Qu      25031 E=     -398.3862753418 steps=  575 RMS= 0.92918E-03 Markov E=    -402.0116758     t=    94472.4
Qu      25032 E=     -398.7706957612 steps=  685 RMS= 0.74034E-03 Markov E=    -402.0116758     t=    94474.7
Qu      25033 E=     -394.9282223928 steps=  763 RMS= 0.87992E-03 Markov E=    -402.0116758     t=    94477.2
Qu      25034 E=     -398.7170954979 steps=  632 RMS= 0.90478E-03 Markov E=    -402.0116758     t=    94479.3
Qu      25035 E=     -391.6293374586 steps=  404 RMS= 0.82912E-03 Markov E=    -402.0116758     t=    94480.5
Qu      25036 E=     -391.1605411909 steps=  817 RMS= 0.82131E-03 Markov E=    -402.0116758     t=    94483.4
Qu      25037 E=     -401.5101400108 steps=  394 RMS= 0.95145E-03 Markov E=    -402.0116758     t=    94484.5
Qu      25038 E=     -396.8888813471 steps=  546 RMS= 0.80281E-03 Markov E=    -401.5101400     t=    94486.2
Qu      25039 E=     -397.7470043974 steps=  558 RMS= 0.95235E-03 Markov E=    -401.5101400     t=    94487.9
Qu      25040 E=     -393.5930881933 steps=  671 RMS= 0.69166E-03 Markov E=    -401.5101400     t=    94490.1
Qu      25041 E=     -400.1485412418 steps=  496 RMS= 0.93981E-03 Markov E=    -401.5101400     t=    94491.6
Qu      25042 E=     -392.1950152672 steps=  515 RMS= 0.97169E-03 Markov E=    -400.1485412     t=    94493.2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25043  did not converge
Qu      25043 E=   406324.4691960725 steps= 7760 RMS= 0.33571E-02 Markov E=    -400.1485412     t=    94528.5
Qu      25044 E=     -398.7706985704 steps=  477 RMS= 0.94699E-03 Markov E=    -400.1485412     t=    94529.9
Qu      25045 E=     -400.3702416782 steps=  689 RMS= 0.84791E-03 Markov E=    -400.1485412     t=    94532.3
Qu      25046 E=     -397.3798804796 steps=  526 RMS= 0.81367E-03 Markov E=    -400.3702417     t=    94533.8
Qu      25047 E=     -393.1766607388 steps=  756 RMS= 0.97864E-03 Markov E=    -400.3702417     t=    94536.2
Qu      25048 E=     -392.3597531691 steps=  741 RMS= 0.74410E-03 Markov E=    -400.3702417     t=    94538.7
Qu      25049 E=     -380.0061104797 steps=  511 RMS= 0.91729E-03 Markov E=    -400.3702417     t=    94540.3
Qu      25050 E=     -379.1359469057 steps=  787 RMS= 0.93321E-03 Markov E=    -400.3702417     t=    94543.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      25051 E=     2992.8307817544 steps=  819 RMS= 0.91558E-03 Markov E=    -400.3702417     t=    94545.9
Qu      25052 E=     -397.4866302630 steps=  631 RMS= 0.97205E-03 Markov E=    -400.3702417     t=    94548.0
Qu      25053 E=     -402.0323912009 steps=  632 RMS= 0.97717E-03 Markov E=    -400.3702417     t=    94550.0
Qu      25054 E=     -401.8750286379 steps=  464 RMS= 0.93557E-03 Markov E=    -402.0323912     t=    94551.4
Qu      25055 E=     -401.1504486529 steps=  602 RMS= 0.60786E-03 Markov E=    -401.8750286     t=    94553.4
Qu      25056 E=     -394.2536708216 steps=  427 RMS= 0.82777E-03 Markov E=    -401.8750286     t=    94554.5
Qu      25057 E=     -394.2796928646 steps=  598 RMS= 0.74370E-03 Markov E=    -401.8750286     t=    94556.5
Qu      25058 E=     3313.2374544303 steps=  811 RMS= 0.73644E-03 Markov E=    -401.8750286     t=    94559.2
Qu      25059 E=     -397.8851337281 steps=  682 RMS= 0.92014E-03 Markov E=    -401.8750286     t=    94561.6
Qu      25060 E=     -405.6866104648 steps=  510 RMS= 0.82873E-03 Markov E=    -401.8750286     t=    94563.1
Qu      25061 E=     -399.2842619667 steps=  638 RMS= 0.82658E-03 Markov E=    -405.6866105     t=    94565.3
Qu      25062 E=     -391.9884133896 steps=  560 RMS= 0.94251E-03 Markov E=    -405.6866105     t=    94567.0
Qu      25063 E=     -405.6866122535 steps=  433 RMS= 0.89433E-03 Markov E=    -405.6866105     t=    94568.2
Qu      25064 E=     -399.9947664399 steps=  770 RMS= 0.89610E-03 Markov E=    -405.6866123     t=    94570.8
WARNING - Quench   25065  did not converge
Qu      25065 E=  1048792.9273578270 steps=10000 RMS=  3.0421     Markov E=    -405.6866123     t=    94617.5
Qu      25066 E=     -405.6865815022 steps=  397 RMS= 0.94830E-03 Markov E=    -405.6866123     t=    94618.6
Qu      25067 E=     -394.9794113258 steps=  759 RMS= 0.84838E-03 Markov E=    -405.6865815     t=    94621.3
Qu      25068 E=     -397.8635598694 steps= 1033 RMS= 0.92593E-03 Markov E=    -405.6865815     t=    94625.0
Qu      25069 E=     -402.2977553037 steps=  463 RMS= 0.91257E-03 Markov E=    -405.6865815     t=    94626.3
Qu      25070 E=     -396.7516930957 steps=  647 RMS= 0.49093E-03 Markov E=    -402.2977553     t=    94628.4
Qu      25071 E=     -396.3318380010 steps=  515 RMS= 0.92647E-03 Markov E=    -402.2977553     t=    94630.0
Qu      25072 E=     -396.8571682026 steps=  590 RMS= 0.98104E-03 Markov E=    -402.2977553     t=    94631.8
Qu      25073 E=     -375.2954476233 steps=  957 RMS= 0.87584E-03 Markov E=    -402.2977553     t=    94634.9
Qu      25074 E=     -377.2769883693 steps=  844 RMS= 0.88829E-03 Markov E=    -402.2977553     t=    94638.0
Qu      25075 E=     -402.2977509135 steps=  569 RMS= 0.99716E-03 Markov E=    -402.2977553     t=    94639.8
Qu      25076 E=     -395.7588039568 steps=  741 RMS= 0.63702E-03 Markov E=    -402.2977509     t=    94642.3
Qu      25077 E=     -400.8915374982 steps=  484 RMS= 0.96534E-03 Markov E=    -402.2977509     t=    94643.8
Qu      25078 E=     -398.6990418711 steps=  381 RMS= 0.92587E-03 Markov E=    -400.8915375     t=    94644.8
Qu      25079 E=     -400.8915377537 steps=  468 RMS= 0.82139E-03 Markov E=    -400.8915375     t=    94646.2
Qu      25080 E=     -400.8920691791 steps=  531 RMS= 0.94617E-03 Markov E=    -400.8915378     t=    94647.8
WARNING - Quench   25081  did not converge
Qu      25081 E=   404311.3233227454 steps=10000 RMS= 0.47446E-01 Markov E=    -400.8920692     t=    94692.5
Qu      25082 E=     -398.6990915304 steps=  554 RMS= 0.96269E-03 Markov E=    -400.8920692     t=    94694.3
Qu      25083 E=     -385.7924619130 steps=  473 RMS= 0.83830E-03 Markov E=    -400.8920692     t=    94695.6
Qu      25084 E=     -400.9675009660 steps=  621 RMS= 0.97799E-03 Markov E=    -400.8920692     t=    94697.5
Qu      25085 E=     -394.6172143365 steps=  396 RMS= 0.96491E-03 Markov E=    -400.9675010     t=    94698.6
Qu      25086 E=     -399.3705131772 steps=  582 RMS= 0.69827E-03 Markov E=    -400.9675010     t=    94700.5
Qu      25087 E=     -382.9894831281 steps=  703 RMS= 0.82117E-03 Markov E=    -400.9675010     t=    94702.9
Qu      25088 E=     -390.5613616746 steps=  823 RMS= 0.94689E-03 Markov E=    -400.9675010     t=    94705.7
Qu      25089 E=     -398.6563284227 steps=  775 RMS= 0.82113E-03 Markov E=    -400.9675010     t=    94708.3
Qu      25090 E=     -376.9035003868 steps=  815 RMS= 0.92556E-03 Markov E=    -400.9675010     t=    94711.0
WARNING - Quench   25091  did not converge
Qu      25091 E=   947267.1694057793 steps=10000 RMS= 0.46675     Markov E=    -400.9675010     t=    94755.8
Qu      25092 E=     3286.5789531784 steps=  609 RMS= 0.98883E-03 Markov E=    -400.9675010     t=    94757.8
Qu      25093 E=     -395.5612022476 steps=  764 RMS= 0.87978E-03 Markov E=    -400.9675010     t=    94760.4
Qu      25094 E=     -398.9841091419 steps=  818 RMS= 0.95504E-03 Markov E=    -400.9675010     t=    94763.0
Qu      25095 E=     -391.0300878067 steps=  742 RMS= 0.86408E-03 Markov E=    -400.9675010     t=    94765.6
Qu      25096 E=     -403.8481324797 steps=  334 RMS= 0.96017E-03 Markov E=    -400.9675010     t=    94766.4
Qu      25097 E=     -390.4801326619 steps=  499 RMS= 0.89454E-03 Markov E=    -403.8481325     t=    94767.9
Qu      25098 E=     -391.9183477322 steps=  728 RMS= 0.76151E-03 Markov E=    -403.8481325     t=    94770.4
Qu      25099 E=     -404.6850465424 steps=  385 RMS= 0.96270E-03 Markov E=    -403.8481325     t=    94771.5
Qu      25100 E=     -401.1330799236 steps=  807 RMS= 0.77026E-03 Markov E=    -404.6850465     t=    94774.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      25101 E=     -394.9364602378 steps=  411 RMS= 0.73683E-03 Markov E=    -404.6850465     t=    94775.6
WARNING - Quench   25102  did not converge
Qu      25102 E=   990651.4895681050 steps=10000 RMS=  2.8201     Markov E=    -404.6850465     t=    94820.5
Qu      25103 E=     -396.2005224501 steps=  545 RMS= 0.98968E-03 Markov E=    -404.6850465     t=    94822.2
WARNING - Quench   25104  did not converge
Qu      25104 E=  1661075.1121725300 steps=10000 RMS=  1.5506     Markov E=    -404.6850465     t=    94867.9
Qu      25105 E=     -404.6850345116 steps=  373 RMS= 0.85811E-03 Markov E=    -404.6850465     t=    94868.9
Qu      25106 E=     -398.9003722438 steps=  596 RMS= 0.72109E-03 Markov E=    -404.6850345     t=    94870.8
Qu      25107 E=     -393.6389682391 steps=  483 RMS= 0.86487E-03 Markov E=    -404.6850345     t=    94872.2
Qu      25108 E=     -396.2615233272 steps=  611 RMS= 0.92989E-03 Markov E=    -404.6850345     t=    94874.2
Qu      25109 E=     -395.0305461211 steps=  463 RMS= 0.84671E-03 Markov E=    -404.6850345     t=    94875.6
Qu      25110 E=     -395.4627014325 steps=  710 RMS= 0.91531E-03 Markov E=    -404.6850345     t=    94878.0
Qu      25111 E=     -400.5294985263 steps=  387 RMS= 0.76928E-03 Markov E=    -404.6850345     t=    94879.0
Qu      25112 E=     -395.7950366550 steps=  574 RMS= 0.87708E-03 Markov E=    -404.6850345     t=    94880.9
Qu      25113 E=     -387.5260295060 steps=  469 RMS= 0.98102E-03 Markov E=    -404.6850345     t=    94882.2
Qu      25114 E=     -394.5895285016 steps=  498 RMS= 0.94879E-03 Markov E=    -404.6850345     t=    94883.7
Qu      25115 E=     -385.1757320096 steps=  929 RMS= 0.80844E-03 Markov E=    -404.6850345     t=    94887.0
Qu      25116 E=     -399.5491745709 steps=  428 RMS= 0.99562E-03 Markov E=    -404.6850345     t=    94888.2
Qu      25117 E=     -401.2220658325 steps=  587 RMS= 0.92912E-03 Markov E=    -404.6850345     t=    94890.0
Qu      25118 E=     -399.3024935695 steps=  725 RMS= 0.88519E-03 Markov E=    -404.6850345     t=    94892.5
Qu      25119 E=     -387.6927018438 steps=  622 RMS= 0.69430E-03 Markov E=    -404.6850345     t=    94894.5
Qu      25120 E=     -393.0653495912 steps=  792 RMS= 0.96445E-03 Markov E=    -404.6850345     t=    94897.3
Qu      25121 E=     -385.6219348082 steps= 1185 RMS= 0.63535E-03 Markov E=    -404.6850345     t=    94901.7
Qu      25122 E=     -404.6849964650 steps=  382 RMS= 0.95361E-03 Markov E=    -404.6850345     t=    94902.8
Qu      25123 E=     -395.8617353190 steps=  571 RMS= 0.94132E-03 Markov E=    -404.6849965     t=    94904.6
Qu      25124 E=     -401.1184229137 steps=  553 RMS= 0.89019E-03 Markov E=    -404.6849965     t=    94906.3
Qu      25125 E=     -397.3237216977 steps=  751 RMS= 0.75239E-03 Markov E=    -404.6849965     t=    94909.0
Qu      25126 E=     -401.1184360087 steps=  489 RMS= 0.99637E-03 Markov E=    -404.6849965     t=    94910.4
Qu      25127 E=     -399.8793770293 steps=  377 RMS= 0.67102E-03 Markov E=    -401.1184360     t=    94911.4
Qu      25128 E=     -395.2830373501 steps=  534 RMS= 0.98657E-03 Markov E=    -401.1184360     t=    94913.1
Qu      25129 E=     -398.9000324482 steps=  460 RMS= 0.96229E-03 Markov E=    -401.1184360     t=    94914.4
WARNING - Quench   25130  did not converge
Qu      25130 E=   404319.0443535141 steps=10000 RMS=  5.7607     Markov E=    -401.1184360     t=    94958.0
Qu      25131 E=     -398.9000618186 steps=  382 RMS= 0.79372E-03 Markov E=    -401.1184360     t=    94959.1
Qu      25132 E=     -398.9791403396 steps=  508 RMS= 0.87260E-03 Markov E=    -401.1184360     t=    94960.6
Qu      25133 E=     -401.1184214774 steps=  381 RMS= 0.90119E-03 Markov E=    -401.1184360     t=    94961.7
Qu      25134 E=     -389.3139665143 steps=  546 RMS= 0.97813E-03 Markov E=    -401.1184215     t=    94963.4
Qu      25135 E=     -379.2436692429 steps=  941 RMS= 0.83123E-03 Markov E=    -401.1184215     t=    94966.8
Qu      25136 E=     -395.9736414413 steps=  466 RMS= 0.94234E-03 Markov E=    -401.1184215     t=    94968.2
Qu      25137 E=     -401.0003864164 steps=  883 RMS= 0.89757E-03 Markov E=    -401.1184215     t=    94971.4
Qu      25138 E=     -401.0002498263 steps=  445 RMS= 0.96861E-03 Markov E=    -401.0003864     t=    94972.7
Qu      25139 E=     -396.8437334147 steps=  484 RMS= 0.91487E-03 Markov E=    -401.0002498     t=    94974.2
Qu      25140 E=     -373.5804086499 steps=  635 RMS= 0.50306E-03 Markov E=    -401.0002498     t=    94976.3
Qu      25141 E=     -399.1573395654 steps=  709 RMS= 0.70979E-03 Markov E=    -401.0002498     t=    94978.8
Qu      25142 E=     -400.5735537617 steps=  375 RMS= 0.93309E-03 Markov E=    -399.1573396     t=    94979.7
Qu      25143 E=     -401.7801429015 steps=  673 RMS= 0.95511E-03 Markov E=    -400.5735538     t=    94982.0
Qu      25144 E=     -401.9602198358 steps=  512 RMS= 0.78164E-03 Markov E=    -401.7801429     t=    94983.6
Qu      25145 E=     -403.4405539881 steps=  521 RMS= 0.94297E-03 Markov E=    -401.9602198     t=    94985.1
Qu      25146 E=     -401.8061679753 steps=  794 RMS= 0.73877E-03 Markov E=    -403.4405540     t=    94987.8
Qu      25147 E=     -391.3484752821 steps=  754 RMS= 0.92410E-03 Markov E=    -403.4405540     t=    94990.4
Qu      25148 E=     -403.4405384242 steps=  643 RMS= 0.96507E-03 Markov E=    -403.4405540     t=    94992.5
Qu      25149 E=     -403.4405275431 steps=  497 RMS= 0.94096E-03 Markov E=    -403.4405384     t=    94994.0
Qu      25150 E=     -393.4605267218 steps=  628 RMS= 0.68951E-03 Markov E=    -403.4405275     t=    94996.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      25151 E=     -403.8611264462 steps=  464 RMS= 0.87688E-03 Markov E=    -403.4405275     t=    94997.3
WARNING - Quench   25152  did not converge
Qu      25152 E=   972639.2040665424 steps=10000 RMS=  1.3033     Markov E=    -403.8611264     t=    95041.9
Qu      25153 E=     -397.2323544427 steps=  565 RMS= 0.88067E-03 Markov E=    -403.8611264     t=    95043.7
Qu      25154 E=     -403.4405007123 steps=  549 RMS= 0.92854E-03 Markov E=    -403.8611264     t=    95045.4
Qu      25155 E=     1670.0481185194 steps=  682 RMS= 0.81330E-03 Markov E=    -403.8611264     t=    95047.7
Qu      25156 E=     -392.1215673566 steps=  974 RMS= 0.87227E-03 Markov E=    -403.8611264     t=    95051.1
Qu      25157 E=     -403.4408687656 steps=  618 RMS= 0.81051E-03 Markov E=    -403.8611264     t=    95053.1
Qu      25158 E=     2970.8453340630 steps=  594 RMS= 0.91261E-03 Markov E=    -403.4408688     t=    95055.1
Qu      25159 E=     -400.2823153031 steps=  759 RMS= 0.96087E-03 Markov E=    -403.4408688     t=    95057.7
Qu      25160 E=     -403.4403491540 steps=  554 RMS= 0.92156E-03 Markov E=    -403.4408688     t=    95059.5
Qu      25161 E=     -396.7299274422 steps=  580 RMS= 0.98347E-03 Markov E=    -403.4403492     t=    95061.4
Qu      25162 E=     -403.3588998863 steps=  648 RMS= 0.90712E-03 Markov E=    -403.4403492     t=    95063.5
Qu      25163 E=     -395.3686394620 steps=  607 RMS= 0.93912E-03 Markov E=    -403.3588999     t=    95065.5
Qu      25164 E=     -400.0094433442 steps=  732 RMS= 0.93776E-03 Markov E=    -403.3588999     t=    95068.0
Qu      25165 E=     -393.4478231278 steps=  585 RMS= 0.91770E-03 Markov E=    -403.3588999     t=    95069.9
Qu      25166 E=     -393.4634445108 steps=  664 RMS= 0.85402E-03 Markov E=    -403.3588999     t=    95072.0
Qu      25167 E=     -403.4405066566 steps=  373 RMS= 0.93761E-03 Markov E=    -403.3588999     t=    95073.0
Qu      25168 E=     -403.4405683650 steps=  483 RMS= 0.62563E-03 Markov E=    -403.4405067     t=    95074.5
Qu      25169 E=     -403.4404910584 steps=  802 RMS= 0.92323E-03 Markov E=    -403.4405684     t=    95077.3
Qu      25170 E=     -389.9295343175 steps=  574 RMS= 0.88098E-03 Markov E=    -403.4404911     t=    95079.1
Qu      25171 E=     -403.4405315953 steps=  645 RMS= 0.95614E-03 Markov E=    -403.4404911     t=    95081.3
Qu      25172 E=     -396.2473440439 steps=  799 RMS= 0.64893E-03 Markov E=    -403.4405316     t=    95084.1
WARNING - Quench   25173  did not converge
Qu      25173 E=   416612.5834310212 steps=10000 RMS= 0.33200     Markov E=    -403.4405316     t=    95127.9
WARNING - Quench   25174  did not converge
Qu      25174 E=   403145.5936441065 steps=10000 RMS= 0.44152     Markov E=    -403.4405316     t=    95171.3
Qu      25175 E=     3309.6939492619 steps=  596 RMS= 0.93513E-03 Markov E=    -403.4405316     t=    95173.2
Qu      25176 E=     -400.2234895788 steps=  726 RMS= 0.78156E-03 Markov E=    -403.4405316     t=    95175.7
Qu      25177 E=     -403.8611546118 steps=  618 RMS= 0.57508E-03 Markov E=    -403.4405316     t=    95177.7
Qu      25178 E=     -403.8708293773 steps=  604 RMS= 0.66628E-03 Markov E=    -403.8611546     t=    95179.6
Qu      25179 E=     -403.4405444337 steps=  484 RMS= 0.65792E-03 Markov E=    -403.8708294     t=    95181.1
Qu      25180 E=     -403.3843880840 steps=  813 RMS= 0.90388E-03 Markov E=    -403.4405444     t=    95183.9
Qu      25181 E=     -397.6146836985 steps=  722 RMS= 0.79243E-03 Markov E=    -403.3843881     t=    95186.3
Qu      25182 E=     -385.3860677502 steps=  747 RMS= 0.84442E-03 Markov E=    -403.3843881     t=    95188.8
Qu      25183 E=     -403.8613616462 steps=  793 RMS= 0.63015E-03 Markov E=    -403.3843881     t=    95191.5
Qu      25184 E=     -402.4801516841 steps=  583 RMS= 0.56149E-03 Markov E=    -403.8613616     t=    95193.4
Qu      25185 E=     -402.2743566337 steps=  637 RMS= 0.72605E-03 Markov E=    -402.4801517     t=    95195.5
Qu      25186 E=     -402.4801466223 steps=  674 RMS= 0.99760E-03 Markov E=    -402.4801517     t=    95197.8
Qu      25187 E=     -402.2743576036 steps=  616 RMS= 0.81318E-03 Markov E=    -402.4801466     t=    95199.8
Qu      25188 E=     -398.4181549064 steps=  627 RMS= 0.92363E-03 Markov E=    -402.2743576     t=    95201.9
Qu      25189 E=     -398.4440623282 steps=  473 RMS= 0.94475E-03 Markov E=    -402.2743576     t=    95203.3
Qu      25190 E=     -395.1440633191 steps=  653 RMS= 0.57971E-03 Markov E=    -402.2743576     t=    95205.5
Qu      25191 E=     -397.2355418410 steps=  598 RMS= 0.96502E-03 Markov E=    -402.2743576     t=    95207.4
Qu      25192 E=     -402.4801724503 steps=  627 RMS= 0.73552E-03 Markov E=    -397.2355418     t=    95209.5
Qu      25193 E=     -402.4882275810 steps=  609 RMS= 0.99861E-03 Markov E=    -402.4801725     t=    95211.5
Qu      25194 E=     -403.8611682907 steps=  487 RMS= 0.97003E-03 Markov E=    -402.4882276     t=    95213.0
Qu      25195 E=     -403.8611822680 steps=  494 RMS= 0.83096E-03 Markov E=    -403.8611683     t=    95214.5
Qu      25196 E=     -403.8611146247 steps=  505 RMS= 0.87444E-03 Markov E=    -403.8611823     t=    95216.0
Qu      25197 E=     -396.6886413893 steps=  787 RMS= 0.82297E-03 Markov E=    -403.8611146     t=    95218.8
Qu      25198 E=     -396.4141668644 steps=  799 RMS= 0.69429E-03 Markov E=    -403.8611146     t=    95221.7
Qu      25199 E=     -403.3626493790 steps=  520 RMS= 0.80667E-03 Markov E=    -403.8611146     t=    95223.3
Qu      25200 E=     -392.9599385962 steps=  572 RMS= 0.97610E-03 Markov E=    -403.3626494     t=    95225.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      25201 E=     -395.8474318972 steps=  495 RMS= 0.52872E-03 Markov E=    -403.3626494     t=    95226.6
Qu      25202 E=     -403.3626393017 steps=  401 RMS= 0.65071E-03 Markov E=    -403.3626494     t=    95227.7
Qu      25203 E=     -399.7045136355 steps=  620 RMS= 0.86173E-03 Markov E=    -403.3626393     t=    95229.7
Qu      25204 E=     -403.0703447675 steps=  462 RMS= 0.83866E-03 Markov E=    -403.3626393     t=    95231.1
WARNING - Quench   25205  did not converge
Qu      25205 E=  1010653.6916442110 steps=10000 RMS= 0.27287     Markov E=    -403.0703448     t=    95273.5
Qu      25206 E=     -403.0703689784 steps=  542 RMS= 0.80433E-03 Markov E=    -403.0703448     t=    95275.2
Qu      25207 E=     -403.0362991306 steps=  680 RMS= 0.83514E-03 Markov E=    -403.0703690     t=    95277.5
Qu      25208 E=     -399.8969357523 steps=  551 RMS= 0.95344E-03 Markov E=    -403.0362991     t=    95279.2
Qu      25209 E=     -403.9769038572 steps=  517 RMS= 0.97924E-03 Markov E=    -399.8969358     t=    95280.8
Qu      25210 E=     2090.9267947565 steps=  627 RMS= 0.86658E-03 Markov E=    -403.9769039     t=    95282.9
Qu      25211 E=     -389.2581759770 steps=  582 RMS= 0.96664E-03 Markov E=    -403.9769039     t=    95284.7
Qu      25212 E=     -380.5991359514 steps=  554 RMS= 0.76823E-03 Markov E=    -403.9769039     t=    95286.5
Qu      25213 E=     -403.1989712682 steps=  374 RMS= 0.71361E-03 Markov E=    -403.9769039     t=    95287.5
Qu      25214 E=     -391.1330923701 steps=  603 RMS= 0.97684E-03 Markov E=    -403.9769039     t=    95289.5
Qu      25215 E=     -395.8025174395 steps=  889 RMS= 0.74483E-03 Markov E=    -403.9769039     t=    95292.6
Qu      25216 E=     2986.0156847684 steps=  966 RMS= 0.90400E-03 Markov E=    -403.9769039     t=    95296.3
Qu      25217 E=     -403.8858873486 steps=  870 RMS= 0.99028E-03 Markov E=    -403.9769039     t=    95299.4
Qu      25218 E=     -395.4883068408 steps=  485 RMS= 0.90556E-03 Markov E=    -403.8858873     t=    95300.9
Qu      25219 E=     -396.4301698492 steps=  369 RMS= 0.90543E-03 Markov E=    -403.8858873     t=    95301.9
Qu      25220 E=     -399.5384015769 steps=  501 RMS= 0.81078E-03 Markov E=    -403.8858873     t=    95303.4
Qu      25221 E=     2965.8738979489 steps=  724 RMS= 0.94060E-03 Markov E=    -403.8858873     t=    95305.9
Qu      25222 E=     -396.3965960261 steps=  499 RMS= 0.66978E-03 Markov E=    -403.8858873     t=    95307.4
Qu      25223 E=     -396.8046320929 steps=  612 RMS= 0.97206E-03 Markov E=    -403.8858873     t=    95309.4
Qu      25224 E=     -404.2369397740 steps=  442 RMS= 0.74663E-03 Markov E=    -403.8858873     t=    95310.7
Qu      25225 E=     -406.1481116559 steps=  380 RMS= 0.98476E-03 Markov E=    -404.2369398     t=    95311.7
Qu      25226 E=     -394.3242446503 steps=  885 RMS= 0.89940E-03 Markov E=    -406.1481117     t=    95315.0
Qu      25227 E=     -404.2373704979 steps=  491 RMS= 0.99895E-03 Markov E=    -406.1481117     t=    95316.4
Qu      25228 E=     -378.8306137156 steps=  500 RMS= 0.72768E-03 Markov E=    -406.1481117     t=    95317.9
Qu      25229 E=     -406.1481070984 steps=  377 RMS= 0.88465E-03 Markov E=    -406.1481117     t=    95319.0
Qu      25230 E=     -401.3935432847 steps=  471 RMS= 0.92656E-03 Markov E=    -406.1481071     t=    95320.4
Qu      25231 E=     -394.1795747077 steps=  513 RMS= 0.99851E-03 Markov E=    -406.1481071     t=    95321.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25232  did not converge
Qu      25232 E=     -386.0336767097 steps=  995 RMS= 0.12684E-01 Markov E=    -406.1481071     t=    95325.5
Qu      25233 E=   147609.2660235710 steps= 4730 RMS= 0.87818E-03 Markov E=    -406.1481071     t=    95346.6
Qu      25234 E=     -406.1481217003 steps=  675 RMS= 0.87667E-03 Markov E=    -406.1481071     t=    95348.9
Qu      25235 E=     -399.8892842892 steps=  842 RMS= 0.91040E-03 Markov E=    -406.1481217     t=    95352.0
Qu      25236 E=     -395.1533315610 steps=  697 RMS= 0.94106E-03 Markov E=    -406.1481217     t=    95354.4
Qu      25237 E=     -406.9970432892 steps=  503 RMS= 0.99516E-03 Markov E=    -406.1481217     t=    95356.0
Qu      25238 E=     -405.5225399300 steps=  526 RMS= 0.80219E-03 Markov E=    -406.9970433     t=    95357.6
Qu      25239 E=     -403.0118945460 steps=  445 RMS= 0.98028E-03 Markov E=    -406.9970433     t=    95358.9
Qu      25240 E=     -406.9970249950 steps=  356 RMS= 0.97510E-03 Markov E=    -406.9970433     t=    95359.8
Qu      25241 E=     -404.3620910702 steps=  677 RMS= 0.96096E-03 Markov E=    -406.9970250     t=    95362.2
Qu      25242 E=     -379.5019375574 steps=  793 RMS= 0.84192E-03 Markov E=    -404.3620911     t=    95365.0
Qu      25243 E=     -404.3620545737 steps=  463 RMS= 0.93232E-03 Markov E=    -404.3620911     t=    95366.3
Qu      25244 E=     2789.0770567719 steps=  723 RMS= 0.58188E-03 Markov E=    -404.3620546     t=    95368.8
Qu      25245 E=     -392.1396256244 steps=  900 RMS= 0.77068E-03 Markov E=    -404.3620546     t=    95372.0
Qu      25246 E=     -399.7877286300 steps=  768 RMS= 0.97136E-03 Markov E=    -404.3620546     t=    95374.7
Qu      25247 E=     -404.5846957146 steps=  528 RMS= 0.92597E-03 Markov E=    -404.3620546     t=    95376.4
Qu      25248 E=     -402.7856723214 steps=  506 RMS= 0.97669E-03 Markov E=    -404.5846957     t=    95377.9
Qu      25249 E=     -405.9507368580 steps=  446 RMS= 0.81544E-03 Markov E=    -404.5846957     t=    95379.2
Qu      25250 E=     -406.8274442713 steps=  389 RMS= 0.97846E-03 Markov E=    -405.9507369     t=    95380.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      25251 E=     2093.6633591137 steps=  564 RMS= 0.89330E-03 Markov E=    -406.8274443     t=    95382.1
Qu      25252 E=     -406.1450427094 steps=  640 RMS= 0.87155E-03 Markov E=    -406.8274443     t=    95384.2
Qu      25253 E=     -406.1448702015 steps=  367 RMS= 0.80166E-03 Markov E=    -406.1450427     t=    95385.2
Qu      25254 E=     -406.1448690680 steps=  436 RMS= 0.88652E-03 Markov E=    -406.1448702     t=    95386.5
Qu      25255 E=     -397.3128976631 steps=  685 RMS= 0.86932E-03 Markov E=    -406.1448691     t=    95388.8
Qu      25256 E=     -406.1448765211 steps=  331 RMS= 0.95256E-03 Markov E=    -406.1448691     t=    95389.7
Qu      25257 E=     -406.1448578974 steps=  295 RMS= 0.99360E-03 Markov E=    -406.1448765     t=    95390.4
Qu      25258 E=     -404.4940927846 steps=  484 RMS= 0.96726E-03 Markov E=    -406.1448579     t=    95391.9
Qu      25259 E=     -378.2806969417 steps=  815 RMS= 0.87739E-03 Markov E=    -406.1448579     t=    95394.7
Qu      25260 E=     -404.9733340082 steps=  486 RMS= 0.99180E-03 Markov E=    -406.1448579     t=    95396.2
Qu      25261 E=     -391.5574632359 steps=  721 RMS= 0.94106E-03 Markov E=    -406.1448579     t=    95398.6
Qu      25262 E=     -404.4279129468 steps=  505 RMS= 0.96245E-03 Markov E=    -406.1448579     t=    95400.2
Qu      25263 E=     -406.1448677213 steps=  429 RMS= 0.91517E-03 Markov E=    -406.1448579     t=    95401.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25264  did not converge
Qu      25264 E=     1671.3660816766 steps=  995 RMS= 0.13767E-01 Markov E=    -406.1448677     t=    95405.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25265  did not converge
Qu      25265 E=   562946.0073603085 steps=  145 RMS=  383.06     Markov E=    -406.1448677     t=    95406.7
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      25266 E=     -384.1762874876 steps=  611 RMS= 0.82347E-03 Markov E=    -406.1448677     t=    95408.6
Qu      25267 E=     -402.5108780499 steps=  652 RMS= 0.97413E-03 Markov E=    -406.1448677     t=    95410.8
Qu      25268 E=     -406.1448770523 steps=  452 RMS= 0.69316E-03 Markov E=    -406.1448677     t=    95412.1
Qu      25269 E=     -406.1448736387 steps=  354 RMS= 0.97354E-03 Markov E=    -406.1448771     t=    95413.0
Qu      25270 E=     -399.4104700395 steps=  733 RMS= 0.88326E-03 Markov E=    -406.1448736     t=    95415.6
Qu      25271 E=     -402.3101218335 steps=  618 RMS= 0.96011E-03 Markov E=    -406.1448736     t=    95417.6
Qu      25272 E=     -403.6724033542 steps=  402 RMS= 0.90866E-03 Markov E=    -406.1448736     t=    95418.7
Qu      25273 E=     -399.3429820166 steps=  649 RMS= 0.99721E-03 Markov E=    -406.1448736     t=    95421.0
Qu      25274 E=     -397.8583204937 steps=  550 RMS= 0.88827E-03 Markov E=    -406.1448736     t=    95422.7
Qu      25275 E=     -402.0149655354 steps=  609 RMS= 0.68087E-03 Markov E=    -406.1448736     t=    95424.7
Qu      25276 E=     -384.1086944546 steps= 1022 RMS= 0.79026E-03 Markov E=    -406.1448736     t=    95428.5
Qu      25277 E=     -388.4255287033 steps=  522 RMS= 0.98228E-03 Markov E=    -406.1448736     t=    95430.2
Qu      25278 E=     -392.1479510512 steps=  592 RMS= 0.90958E-03 Markov E=    -406.1448736     t=    95432.3
Qu      25279 E=     -402.3787367811 steps=  854 RMS= 0.83338E-03 Markov E=    -406.1448736     t=    95435.3
Qu      25280 E=     -406.1450565180 steps=  636 RMS= 0.79863E-03 Markov E=    -406.1448736     t=    95437.4
Qu      25281 E=     2102.3367026286 steps=  393 RMS= 0.84766E-03 Markov E=    -406.1450565     t=    95438.5
Qu      25282 E=     -376.5723959268 steps=  453 RMS= 0.95869E-03 Markov E=    -406.1450565     t=    95439.9
Qu      25283 E=     -400.3883312314 steps=  504 RMS= 0.98902E-03 Markov E=    -406.1450565     t=    95441.4
Qu      25284 E=     2811.0374375296 steps=  852 RMS= 0.68740E-03 Markov E=    -406.1450565     t=    95444.5
Qu      25285 E=     -384.3552031985 steps=  787 RMS= 0.87263E-03 Markov E=    -406.1450565     t=    95447.2
Qu      25286 E=     -399.0534251795 steps=  421 RMS= 0.90726E-03 Markov E=    -406.1450565     t=    95448.4
Qu      25287 E=     -402.6940755322 steps=  724 RMS= 0.98189E-03 Markov E=    -406.1450565     t=    95450.9
Qu      25288 E=     -385.9156679669 steps=  502 RMS= 0.76048E-03 Markov E=    -406.1450565     t=    95452.4
Qu      25289 E=     -383.1147761373 steps=  749 RMS= 0.85639E-03 Markov E=    -406.1450565     t=    95455.1
WARNING - Quench   25290  did not converge
Qu      25290 E=  1174799.0195244580 steps=10000 RMS= 0.65826     Markov E=    -406.1450565     t=    95501.4
Qu      25291 E=     2925.5062491293 steps=  643 RMS= 0.82922E-03 Markov E=    -406.1450565     t=    95503.6
Qu      25292 E=     -397.5075171600 steps=  588 RMS= 0.96895E-03 Markov E=    -406.1450565     t=    95505.4
Qu      25293 E=     -396.5119765309 steps=  629 RMS= 0.99612E-03 Markov E=    -406.1450565     t=    95507.5
Qu      25294 E=     -406.1448751894 steps=  478 RMS= 0.93871E-03 Markov E=    -406.1450565     t=    95509.0
Qu      25295 E=     -393.7823982830 steps=  448 RMS= 0.91958E-03 Markov E=    -406.1448752     t=    95510.3
Qu      25296 E=     -404.9739178843 steps=  454 RMS= 0.81386E-03 Markov E=    -406.1448752     t=    95511.6
Qu      25297 E=     -402.3101772653 steps=  622 RMS= 0.88545E-03 Markov E=    -406.1448752     t=    95513.6
Qu      25298 E=     -396.7657362644 steps=  722 RMS= 0.86319E-03 Markov E=    -406.1448752     t=    95516.1
Qu      25299 E=     -390.7106710394 steps=  685 RMS= 0.98609E-03 Markov E=    -406.1448752     t=    95518.4
Qu      25300 E=     -400.5587342009 steps=  791 RMS= 0.86692E-03 Markov E=    -406.1448752     t=    95521.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      25301 E=     -389.1878050333 steps=  429 RMS= 0.82878E-03 Markov E=    -406.1448752     t=    95522.6
Qu      25302 E=     -406.1448796576 steps=  607 RMS= 0.96735E-03 Markov E=    -406.1448752     t=    95524.6
Qu      25303 E=     -401.1726417006 steps=  493 RMS= 0.97596E-03 Markov E=    -406.1448797     t=    95526.1
Qu      25304 E=     2975.7651616549 steps=  767 RMS= 0.75461E-03 Markov E=    -406.1448797     t=    95528.7
Qu      25305 E=     -383.8970421172 steps=  397 RMS= 0.99677E-03 Markov E=    -406.1448797     t=    95529.8
Qu      25306 E=     -400.3879954208 steps=  504 RMS= 0.81401E-03 Markov E=    -406.1448797     t=    95531.3
Qu      25307 E=     -387.6930351720 steps=  999 RMS= 0.88379E-03 Markov E=    -406.1448797     t=    95535.0
Qu      25308 E=     -401.1792085420 steps=  945 RMS= 0.86618E-03 Markov E=    -406.1448797     t=    95538.5
Qu      25309 E=     -381.5649381380 steps=  713 RMS= 0.72763E-03 Markov E=    -406.1448797     t=    95541.0
Qu      25310 E=     -391.0344609249 steps=  719 RMS= 0.94840E-03 Markov E=    -406.1448797     t=    95543.5
Qu      25311 E=     -406.1612018031 steps=  581 RMS= 0.83861E-03 Markov E=    -406.1448797     t=    95545.3
Qu      25312 E=     -395.9091052433 steps=  740 RMS= 0.73560E-03 Markov E=    -406.1612018     t=    95547.8
Qu      25313 E=     -403.6951014633 steps=  418 RMS= 0.83705E-03 Markov E=    -406.1612018     t=    95549.0
Qu      25314 E=     -393.4966531985 steps=  946 RMS= 0.92760E-03 Markov E=    -406.1612018     t=    95552.4
Qu      25315 E=     -401.5848817656 steps=  453 RMS= 0.94404E-03 Markov E=    -406.1612018     t=    95553.7
Qu      25316 E=     -401.9185451981 steps=  712 RMS= 0.73320E-03 Markov E=    -406.1612018     t=    95556.2
Qu      25317 E=     2096.2528966577 steps=  769 RMS= 0.89023E-03 Markov E=    -406.1612018     t=    95559.0
Qu      25318 E=     -398.4447180373 steps=  416 RMS= 0.88280E-03 Markov E=    -406.1612018     t=    95560.1
Qu      25319 E=     -406.1448685390 steps=  338 RMS= 0.96918E-03 Markov E=    -406.1612018     t=    95561.0
Qu      25320 E=     -385.9429625726 steps=  852 RMS= 0.86798E-03 Markov E=    -406.1448685     t=    95563.9
Qu      25321 E=   147607.0763770295 steps= 5957 RMS= 0.97617E-03 Markov E=    -406.1448685     t=    95591.2
Qu      25322 E=     2779.1092131477 steps=  439 RMS= 0.85656E-03 Markov E=    -406.1448685     t=    95592.4
Qu      25323 E=     -392.0424558437 steps=  508 RMS= 0.71299E-03 Markov E=    -406.1448685     t=    95594.0
Qu      25324 E=     -386.6897539944 steps=  886 RMS= 0.91981E-03 Markov E=    -406.1448685     t=    95596.9
Qu      25325 E=     -383.4988117013 steps=  633 RMS= 0.87890E-03 Markov E=    -406.1448685     t=    95599.0
Qu      25326 E=   147284.4383328621 steps= 4816 RMS= 0.75990E-03 Markov E=    -406.1448685     t=    95620.3
Qu      25327 E=     -392.3510109601 steps=  851 RMS= 0.56812E-03 Markov E=    -406.1448685     t=    95623.3
Qu      25328 E=     -404.9732982121 steps=  510 RMS= 0.93521E-03 Markov E=    -406.1448685     t=    95624.9
Qu      25329 E=     -397.6068283907 steps=  757 RMS= 0.69050E-03 Markov E=    -404.9732982     t=    95627.5
Qu      25330 E=     -395.8294676656 steps=  564 RMS= 0.98715E-03 Markov E=    -404.9732982     t=    95629.3
Qu      25331 E=     -406.9970281652 steps=  461 RMS= 0.88985E-03 Markov E=    -404.9732982     t=    95630.6
Qu      25332 E=     -397.9613456254 steps=  832 RMS= 0.97293E-03 Markov E=    -406.9970282     t=    95633.5
Qu      25333 E=     -402.3113635009 steps=  417 RMS= 0.83973E-03 Markov E=    -406.9970282     t=    95634.7
Qu      25334 E=     -400.0505525067 steps=  629 RMS= 0.91396E-03 Markov E=    -406.9970282     t=    95636.8
Qu      25335 E=     3277.8362349181 steps=  831 RMS= 0.85275E-03 Markov E=    -406.9970282     t=    95639.8
Qu      25336 E=     -397.8749280456 steps=  699 RMS= 0.97528E-03 Markov E=    -406.9970282     t=    95642.2
Qu      25337 E=     -406.9970323295 steps=  338 RMS= 0.84040E-03 Markov E=    -406.9970282     t=    95643.1
Qu      25338 E=     -401.2341737563 steps=  833 RMS= 0.97421E-03 Markov E=    -406.9970323     t=    95646.0
Qu      25339 E=     -395.6980471589 steps=  553 RMS= 0.80786E-03 Markov E=    -406.9970323     t=    95647.7
Qu      25340 E=     -375.2152606395 steps=  884 RMS= 0.78679E-03 Markov E=    -406.9970323     t=    95650.8
Qu      25341 E=     -403.0118920878 steps=  463 RMS= 0.84528E-03 Markov E=    -406.9970323     t=    95652.1
Qu      25342 E=     -404.3620480511 steps=  619 RMS= 0.98350E-03 Markov E=    -406.9970323     t=    95654.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25343  did not converge
Qu      25343 E=     3346.5649396840 steps=  144 RMS=  28.068     Markov E=    -406.9970323     t=    95655.2
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      25344 E=     -406.9970313210 steps=  425 RMS= 0.96503E-03 Markov E=    -406.9970323     t=    95656.4
Qu      25345 E=     -404.0354598185 steps=  410 RMS= 0.98294E-03 Markov E=    -406.9970313     t=    95657.6
Qu      25346 E=     -389.4148026046 steps=  468 RMS= 0.95720E-03 Markov E=    -406.9970313     t=    95659.0
Qu      25347 E=     -392.9136154008 steps=  527 RMS= 0.98711E-03 Markov E=    -406.9970313     t=    95660.6
Qu      25348 E=     -391.5533246004 steps=  868 RMS= 0.94065E-03 Markov E=    -406.9970313     t=    95663.6
Qu      25349 E=     2118.3769350253 steps=  810 RMS= 0.89325E-03 Markov E=    -406.9970313     t=    95666.5
Qu      25350 E=     -379.3154405307 steps=  849 RMS= 0.93388E-03 Markov E=    -406.9970313     t=    95669.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      25351 E=     -406.1481084463 steps=  380 RMS= 0.99419E-03 Markov E=    -406.9970313     t=    95670.6
Qu      25352 E=     -398.4977072488 steps=  570 RMS= 0.88744E-03 Markov E=    -406.1481084     t=    95672.4
Qu      25353 E=     -406.1481282020 steps=  466 RMS= 0.99626E-03 Markov E=    -406.1481084     t=    95673.8
Qu      25354 E=     -384.4573705158 steps=  758 RMS= 0.95193E-03 Markov E=    -406.1481282     t=    95676.4
Qu      25355 E=   161130.4514461486 steps= 6810 RMS= 0.95744E-03 Markov E=    -406.1481282     t=    95706.9
Qu      25356 E=     -404.4681502526 steps=  765 RMS= 0.88029E-03 Markov E=    -406.1481282     t=    95709.6
Qu      25357 E=     2092.0005022004 steps=  662 RMS= 0.63064E-03 Markov E=    -406.1481282     t=    95711.8
Qu      25358 E=     -396.3550979462 steps=  514 RMS= 0.81303E-03 Markov E=    -406.1481282     t=    95713.4
Qu      25359 E=     -406.1481225460 steps=  404 RMS= 0.76359E-03 Markov E=    -406.1481282     t=    95714.5
Qu      25360 E=     -397.6998143821 steps=  670 RMS= 0.53704E-03 Markov E=    -406.1481225     t=    95716.7
Qu      25361 E=     -405.0286389313 steps=  406 RMS= 0.88595E-03 Markov E=    -406.1481225     t=    95717.9
Qu      25362 E=     -406.1481317462 steps=  560 RMS= 0.84028E-03 Markov E=    -406.1481225     t=    95719.6
Qu      25363 E=     -398.6045757022 steps=  776 RMS= 0.95026E-03 Markov E=    -406.1481317     t=    95722.4
Qu      25364 E=     -406.1481053022 steps=  398 RMS= 0.98936E-03 Markov E=    -406.1481317     t=    95723.5
Qu      25365 E=     -396.8838550833 steps=  419 RMS= 0.97188E-03 Markov E=    -406.1481053     t=    95724.7
Qu      25366 E=     -406.1481251476 steps=  619 RMS= 0.65675E-03 Markov E=    -406.1481053     t=    95726.7
Qu      25367 E=     -402.1082006819 steps=  669 RMS= 0.93608E-03 Markov E=    -406.1481251     t=    95729.0
Qu      25368 E=     -404.3620625939 steps=  740 RMS= 0.92541E-03 Markov E=    -406.1481251     t=    95731.6
Qu      25369 E=     -404.3620637532 steps=  666 RMS= 0.57794E-03 Markov E=    -406.1481251     t=    95733.9
Qu      25370 E=     -404.5846888249 steps=  389 RMS= 0.95943E-03 Markov E=    -406.1481251     t=    95735.0
Qu      25371 E=     -397.3391894139 steps=  708 RMS= 0.99478E-03 Markov E=    -404.5846888     t=    95737.5
Qu      25372 E=     -402.0199181711 steps=  633 RMS= 0.92853E-03 Markov E=    -404.5846888     t=    95739.5
Qu      25373 E=     -395.1434466584 steps=  934 RMS= 0.62948E-03 Markov E=    -402.0199182     t=    95742.9
Qu      25374 E=     -393.0861730154 steps= 1044 RMS= 0.94939E-03 Markov E=    -402.0199182     t=    95746.9
Qu      25375 E=     -400.8319420081 steps=  695 RMS= 0.97114E-03 Markov E=    -402.0199182     t=    95749.3
Qu      25376 E=     -392.4214341820 steps=  688 RMS= 0.77631E-03 Markov E=    -400.8319420     t=    95751.6
Qu      25377 E=     -401.9852992272 steps=  410 RMS= 0.95761E-03 Markov E=    -400.8319420     t=    95752.8
Qu      25378 E=     -405.2685975736 steps=  321 RMS= 0.85394E-03 Markov E=    -401.9852992     t=    95753.6
Qu      25379 E=     -400.6875362471 steps=  755 RMS= 0.84902E-03 Markov E=    -405.2685976     t=    95756.3
Qu      25380 E=     -404.5846887004 steps=  398 RMS= 0.87755E-03 Markov E=    -405.2685976     t=    95757.4
Qu      25381 E=     -393.3903119418 steps=  474 RMS= 0.75907E-03 Markov E=    -404.5846887     t=    95758.8
Qu      25382 E=     -399.3299401970 steps=  360 RMS= 0.97597E-03 Markov E=    -404.5846887     t=    95759.8
Qu      25383 E=     -373.7027123816 steps=  680 RMS= 0.76345E-03 Markov E=    -404.5846887     t=    95762.1
Qu      25384 E=     -396.9433384403 steps=  511 RMS= 0.83458E-03 Markov E=    -404.5846887     t=    95763.7
WARNING - Quench   25385  did not converge
Qu      25385 E=   603033.8565744406 steps=10000 RMS= 0.22428     Markov E=    -404.5846887     t=    95809.2
THR  10 in SEG  1 has failed the amide bond check with angle71.681 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      25386 E=     -391.2976964399 steps=  927 RMS= 0.85020E-03 Markov E=    -404.5846887     t=    95812.6
Qu      25387 E=     2097.3553615913 steps=  505 RMS= 0.93404E-03 Markov E=    -404.5846887     t=    95814.1
Qu      25388 E=     -399.9229412526 steps=  385 RMS= 0.91619E-03 Markov E=    -404.5846887     t=    95815.2
Qu      25389 E=     -402.0792270705 steps=  714 RMS= 0.56263E-03 Markov E=    -404.5846887     t=    95817.6
Qu      25390 E=     -403.9694891258 steps=  617 RMS= 0.87481E-03 Markov E=    -404.5846887     t=    95819.6
Qu      25391 E=     -401.4847213055 steps=  789 RMS= 0.90166E-03 Markov E=    -403.9694891     t=    95822.3
Qu      25392 E=     -403.4163412352 steps=  350 RMS= 0.88270E-03 Markov E=    -403.9694891     t=    95823.3
Qu      25393 E=     -401.9315129173 steps=  341 RMS= 0.84675E-03 Markov E=    -403.4163412     t=    95824.2
Qu      25394 E=     -403.4163417361 steps=  331 RMS= 0.98150E-03 Markov E=    -403.4163412     t=    95825.0
Qu      25395 E=     -394.5103757127 steps=  604 RMS= 0.84840E-03 Markov E=    -403.4163417     t=    95827.0
Qu      25396 E=     -380.2591381146 steps=  734 RMS= 0.93054E-03 Markov E=    -403.4163417     t=    95829.3
Qu      25397 E=     -393.3849371747 steps=  930 RMS= 0.91648E-03 Markov E=    -403.4163417     t=    95832.4
Qu      25398 E=     -404.2145877386 steps=  337 RMS= 0.80421E-03 Markov E=    -403.4163417     t=    95833.3
Qu      25399 E=     -404.2145804511 steps=  528 RMS= 0.89523E-03 Markov E=    -404.2145877     t=    95834.9
Qu      25400 E=     -395.5910595545 steps=  535 RMS= 0.97255E-03 Markov E=    -404.2145805     t=    95836.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      25401 E=     -398.1391729013 steps=  491 RMS= 0.85935E-03 Markov E=    -404.2145805     t=    95838.2
Qu      25402 E=     -398.6432639174 steps=  654 RMS= 0.84589E-03 Markov E=    -404.2145805     t=    95840.4
Qu      25403 E=     -377.7697625130 steps=  791 RMS= 0.95306E-03 Markov E=    -404.2145805     t=    95843.1
Qu      25404 E=     -392.6419303164 steps=  978 RMS= 0.84732E-03 Markov E=    -404.2145805     t=    95846.7
Qu      25405 E=     2099.4061799957 steps=  525 RMS= 0.80278E-03 Markov E=    -404.2145805     t=    95848.4
Qu      25406 E=     -395.8545316001 steps=  693 RMS= 0.89637E-03 Markov E=    -404.2145805     t=    95850.8
Qu      25407 E=     -402.0900496063 steps=  864 RMS= 0.86724E-03 Markov E=    -404.2145805     t=    95854.0
Qu      25408 E=     -400.3213327469 steps=  728 RMS= 0.97147E-03 Markov E=    -404.2145805     t=    95856.6
Qu      25409 E=     2093.7833646399 steps=  585 RMS= 0.90647E-03 Markov E=    -404.2145805     t=    95858.6
Qu      25410 E=     -388.7182216574 steps=  454 RMS= 0.95848E-03 Markov E=    -404.2145805     t=    95859.9
Qu      25411 E=     2794.7029776358 steps=  815 RMS= 0.98699E-03 Markov E=    -404.2145805     t=    95862.8
Qu      25412 E=     -396.9203064845 steps=  812 RMS= 0.85400E-03 Markov E=    -404.2145805     t=    95865.8
Qu      25413 E=     -405.8231252647 steps=  470 RMS= 0.80472E-03 Markov E=    -404.2145805     t=    95867.2
Qu      25414 E=     -396.0088779205 steps=  488 RMS= 0.86851E-03 Markov E=    -405.8231253     t=    95868.7
Qu      25415 E=     -396.5785872976 steps=  369 RMS= 0.77382E-03 Markov E=    -405.8231253     t=    95869.7
Qu      25416 E=     -404.2494374759 steps=  376 RMS= 0.97048E-03 Markov E=    -405.8231253     t=    95870.7
Qu      25417 E=     -392.9739784995 steps=  625 RMS= 0.77495E-03 Markov E=    -405.8231253     t=    95872.8
Qu      25418 E=     -405.8231241214 steps=  352 RMS= 0.61724E-03 Markov E=    -405.8231253     t=    95873.8
Qu      25419 E=     -398.3900352958 steps=  489 RMS= 0.87835E-03 Markov E=    -405.8231241     t=    95875.2
Qu      25420 E=     -406.5298741329 steps=  583 RMS= 0.81210E-03 Markov E=    -405.8231241     t=    95877.1
Qu      25421 E=     -396.0655794512 steps=  493 RMS= 0.99124E-03 Markov E=    -406.5298741     t=    95878.7
Qu      25422 E=     -377.8101575639 steps=  778 RMS= 0.95595E-03 Markov E=    -406.5298741     t=    95881.4
Qu      25423 E=     -390.0344569776 steps=  552 RMS= 0.87610E-03 Markov E=    -406.5298741     t=    95883.2
Qu      25424 E=     -406.5298754524 steps=  499 RMS= 0.91468E-03 Markov E=    -406.5298741     t=    95884.7
Qu      25425 E=     -405.4267606569 steps=  939 RMS= 0.82034E-03 Markov E=    -406.5298755     t=    95888.2
Qu      25426 E=     -402.5252346402 steps=  539 RMS= 0.90949E-03 Markov E=    -406.5298755     t=    95889.9
Qu      25427 E=     -406.5298786879 steps=  407 RMS= 0.64727E-03 Markov E=    -406.5298755     t=    95891.0
Qu      25428 E=     -403.7530417884 steps=  450 RMS= 0.96517E-03 Markov E=    -406.5298787     t=    95892.4
Qu      25429 E=     -400.7013063016 steps=  558 RMS= 0.89779E-03 Markov E=    -406.5298787     t=    95894.1
Qu      25430 E=     -403.1547054614 steps=  653 RMS= 0.99322E-03 Markov E=    -406.5298787     t=    95896.4
Qu      25431 E=     -398.9839428694 steps=  638 RMS= 0.99119E-03 Markov E=    -406.5298787     t=    95898.4
Qu      25432 E=     2123.6209122468 steps=  653 RMS= 0.99403E-03 Markov E=    -406.5298787     t=    95900.6
Qu      25433 E=     -403.4466715680 steps=  654 RMS= 0.79614E-03 Markov E=    -406.5298787     t=    95902.8
Qu      25434 E=     -401.0688473477 steps=  323 RMS= 0.97737E-03 Markov E=    -406.5298787     t=    95903.6
Qu      25435 E=     -396.4738792240 steps=  487 RMS= 0.99524E-03 Markov E=    -406.5298787     t=    95905.1
Qu      25436 E=     -392.4492768906 steps=  747 RMS= 0.90214E-03 Markov E=    -406.5298787     t=    95907.6
Qu      25437 E=     -402.4785775518 steps=  654 RMS= 0.97342E-03 Markov E=    -406.5298787     t=    95909.8
Qu      25438 E=     -345.7218549357 steps=  542 RMS= 0.95366E-03 Markov E=    -402.4785776     t=    95911.5
Qu      25439 E=     -395.8475107229 steps=  587 RMS= 0.94482E-03 Markov E=    -402.4785776     t=    95913.3
Qu      25440 E=     -403.4063647273 steps=  483 RMS= 0.86908E-03 Markov E=    -402.4785776     t=    95914.8
Qu      25441 E=     -380.4358465377 steps=  761 RMS= 0.92300E-03 Markov E=    -403.4063647     t=    95917.5
Qu      25442 E=     -403.1825292369 steps=  811 RMS= 0.86986E-03 Markov E=    -403.4063647     t=    95920.3
Qu      25443 E=     -394.9691005449 steps=  480 RMS= 0.96795E-03 Markov E=    -403.1825292     t=    95921.7
Qu      25444 E=     -403.3600269552 steps=  518 RMS= 0.95563E-03 Markov E=    -403.1825292     t=    95923.3
Qu      25445 E=     -399.4450177097 steps=  794 RMS= 0.71298E-03 Markov E=    -403.3600270     t=    95926.1
Qu      25446 E=     2968.2847730826 steps=  658 RMS= 0.85684E-03 Markov E=    -403.3600270     t=    95928.3
Qu      25447 E=     -403.3801905481 steps=  363 RMS= 0.73001E-03 Markov E=    -403.3600270     t=    95929.2
Qu      25448 E=     -403.3802080552 steps=  458 RMS= 0.73782E-03 Markov E=    -403.3801905     t=    95930.6
WARNING - Quench   25449  did not converge
Qu      25449 E=   988835.0785192414 steps=10000 RMS=  3.4888     Markov E=    -403.3802081     t=    95976.4
Qu      25450 E=     -400.2795136044 steps=  533 RMS= 0.97659E-03 Markov E=    -403.3802081     t=    95978.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      25451 E=     -405.7817494443 steps=  655 RMS= 0.98689E-03 Markov E=    -403.3802081     t=    95980.2
Qu      25452 E=     -390.4482257183 steps=  701 RMS= 0.98165E-03 Markov E=    -405.7817494     t=    95982.6
Qu      25453 E=     -396.5079012820 steps=  716 RMS= 0.89493E-03 Markov E=    -405.7817494     t=    95985.1
Qu      25454 E=     -405.7750132994 steps=  524 RMS= 0.99172E-03 Markov E=    -405.7817494     t=    95986.8
Qu      25455 E=     -403.8503457472 steps=  390 RMS= 0.73571E-03 Markov E=    -405.7750133     t=    95987.8
Qu      25456 E=     2785.1243979913 steps=  735 RMS= 0.87787E-03 Markov E=    -405.7750133     t=    95990.4
Qu      25457 E=     -383.2615328075 steps=  836 RMS= 0.54791E-03 Markov E=    -405.7750133     t=    95993.4
Qu      25458 E=     -400.5728142475 steps=  751 RMS= 0.99311E-03 Markov E=    -405.7750133     t=    95996.1
Qu      25459 E=     -405.7753904754 steps=  723 RMS= 0.99049E-03 Markov E=    -405.7750133     t=    95998.6
Qu      25460 E=     -393.4425047348 steps=  765 RMS= 0.91137E-03 Markov E=    -405.7753905     t=    96001.2
Qu      25461 E=     -397.7649155485 steps=  547 RMS= 0.85929E-03 Markov E=    -405.7753905     t=    96003.0
Qu      25462 E=     -405.7750530339 steps=  420 RMS= 0.94407E-03 Markov E=    -405.7753905     t=    96004.2
Qu      25463 E=     -388.5072473074 steps=  941 RMS= 0.81000E-03 Markov E=    -405.7750530     t=    96007.4
Qu      25464 E=     -405.7750385279 steps=  464 RMS= 0.94051E-03 Markov E=    -405.7750530     t=    96008.8
Qu      25465 E=     -405.7750587424 steps=  520 RMS= 0.83845E-03 Markov E=    -405.7750385     t=    96010.4
Qu      25466 E=     -405.8142116611 steps=  444 RMS= 0.88566E-03 Markov E=    -405.7750587     t=    96011.7
Qu      25467 E=     -396.2930376794 steps=  465 RMS= 0.96132E-03 Markov E=    -405.8142117     t=    96013.0
Qu      25468 E=     -405.7750198231 steps=  353 RMS= 0.93948E-03 Markov E=    -405.8142117     t=    96014.0
Qu      25469 E=     -405.7749345094 steps=  298 RMS= 0.82311E-03 Markov E=    -405.7750198     t=    96014.7
Qu      25470 E=     -395.0651711398 steps=  669 RMS= 0.72479E-03 Markov E=    -405.7749345     t=    96016.9
Qu      25471 E=     -405.7750606614 steps=  540 RMS= 0.92998E-03 Markov E=    -405.7749345     t=    96018.7
Qu      25472 E=     -398.5635702942 steps=  453 RMS= 0.95561E-03 Markov E=    -405.7750607     t=    96020.0
Qu      25473 E=     -399.5728690892 steps=  412 RMS= 0.73384E-03 Markov E=    -405.7750607     t=    96021.2
Qu      25474 E=     -398.4748788434 steps=  651 RMS= 0.96499E-03 Markov E=    -405.7750607     t=    96023.3
Qu      25475 E=     -368.3343901139 steps=  601 RMS= 0.69019E-03 Markov E=    -405.7750607     t=    96025.3
Qu      25476 E=     -405.7750621731 steps=  459 RMS= 0.76698E-03 Markov E=    -405.7750607     t=    96026.7
Qu      25477 E=     -399.7937697295 steps=  663 RMS= 0.92523E-03 Markov E=    -405.7750622     t=    96028.9
Qu      25478 E=     -397.6967623874 steps=  677 RMS= 0.99627E-03 Markov E=    -405.7750622     t=    96031.1
Qu      25479 E=     -400.3693623133 steps=  532 RMS= 0.93785E-03 Markov E=    -405.7750622     t=    96032.8
Qu      25480 E=     -405.7750669880 steps=  796 RMS= 0.78035E-03 Markov E=    -405.7750622     t=    96035.6
Qu      25481 E=     -400.9051552699 steps=  814 RMS= 0.69395E-03 Markov E=    -405.7750670     t=    96038.4
Qu      25482 E=     -393.8265654682 steps=  489 RMS= 0.87869E-03 Markov E=    -405.7750670     t=    96039.9
Qu      25483 E=     -405.7749191928 steps=  375 RMS= 0.93201E-03 Markov E=    -405.7750670     t=    96040.9
Qu      25484 E=     -386.2791653144 steps=  712 RMS= 0.96700E-03 Markov E=    -405.7749192     t=    96043.4
Qu      25485 E=     -405.7750600857 steps=  434 RMS= 0.97174E-03 Markov E=    -405.7749192     t=    96044.6
Qu      25486 E=     -393.4550611991 steps=  640 RMS= 0.99569E-03 Markov E=    -405.7750601     t=    96046.8
Qu      25487 E=     -384.2942751072 steps=  949 RMS= 0.89277E-03 Markov E=    -405.7750601     t=    96050.3
Qu      25488 E=     -393.8575338258 steps=  612 RMS= 0.80049E-03 Markov E=    -405.7750601     t=    96052.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25489  did not converge
Qu      25489 E=   560918.8216169862 steps= 7657 RMS= 0.32623E-02 Markov E=    -405.7750601     t=    96086.3
Qu      25490 E=     -405.7750581028 steps=  440 RMS= 0.78476E-03 Markov E=    -405.7750601     t=    96087.6
Qu      25491 E=     -405.7750328924 steps=  437 RMS= 0.94053E-03 Markov E=    -405.7750581     t=    96088.9
Qu      25492 E=     -405.7795800137 steps=  948 RMS= 0.88893E-03 Markov E=    -405.7750329     t=    96092.4
Qu      25493 E=     -405.7750498819 steps=  387 RMS= 0.98163E-03 Markov E=    -405.7795800     t=    96093.5
Qu      25494 E=     2970.5268780774 steps=  827 RMS= 0.58385E-03 Markov E=    -405.7750499     t=    96096.5
Qu      25495 E=     -405.7750553387 steps=  512 RMS= 0.94442E-03 Markov E=    -405.7750499     t=    96098.1
Qu      25496 E=     -390.3832662616 steps=  641 RMS= 0.79571E-03 Markov E=    -405.7750553     t=    96100.1
Qu      25497 E=     -389.6574956495 steps=  493 RMS= 0.86174E-03 Markov E=    -405.7750553     t=    96101.6
Qu      25498 E=     -383.1530211136 steps=  645 RMS= 0.81798E-03 Markov E=    -405.7750553     t=    96103.8
Qu      25499 E=     -400.1806165720 steps=  393 RMS= 0.94569E-03 Markov E=    -405.7750553     t=    96104.8
Qu      25500 E=     -398.4751001598 steps=  428 RMS= 0.96004E-03 Markov E=    -405.7750553     t=    96106.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      25501 E=     -405.7750365368 steps=  373 RMS= 0.78666E-03 Markov E=    -405.7750553     t=    96107.1
Qu      25502 E=     -404.9576546593 steps=  642 RMS= 0.68154E-03 Markov E=    -405.7750365     t=    96109.2
Qu      25503 E=     -398.1326037818 steps=  963 RMS= 0.49816E-03 Markov E=    -405.7750365     t=    96112.7
Qu      25504 E=     -389.2824053945 steps=  733 RMS= 0.72840E-03 Markov E=    -405.7750365     t=    96115.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25505  did not converge
Qu      25505 E=     -403.6433218520 steps=  995 RMS= 0.15715E-01 Markov E=    -405.7750365     t=    96119.0
Qu      25506 E=     -392.0035029915 steps=  482 RMS= 0.96098E-03 Markov E=    -403.6433219     t=    96120.4
Qu      25507 E=     -397.7821854169 steps=  360 RMS= 0.98627E-03 Markov E=    -403.6433219     t=    96121.4
Qu      25508 E=     -403.3557563356 steps=  530 RMS= 0.99733E-03 Markov E=    -403.6433219     t=    96123.0
Qu      25509 E=     -404.1175876263 steps=  354 RMS= 0.84623E-03 Markov E=    -403.3557563     t=    96123.9
Qu      25510 E=     -404.9878322393 steps=  554 RMS= 0.79904E-03 Markov E=    -404.1175876     t=    96125.7
Qu      25511 E=     -389.9987031040 steps=  794 RMS= 0.90981E-03 Markov E=    -404.9878322     t=    96128.3
Qu      25512 E=     -371.8139729792 steps=  699 RMS= 0.86832E-03 Markov E=    -404.9878322     t=    96130.7
Qu      25513 E=     -379.4240152953 steps=  636 RMS= 0.95962E-03 Markov E=    -404.9878322     t=    96132.7
Qu      25514 E=     -392.8774771413 steps=  769 RMS= 0.83180E-03 Markov E=    -404.9878322     t=    96135.3
Qu      25515 E=     -391.0336840925 steps=  683 RMS= 0.91813E-03 Markov E=    -404.9878322     t=    96137.6
Qu      25516 E=     -391.1193398680 steps=  511 RMS= 0.93814E-03 Markov E=    -404.9878322     t=    96139.1
Qu      25517 E=     -397.1790913655 steps=  659 RMS= 0.73356E-03 Markov E=    -404.9878322     t=    96141.2
Qu      25518 E=     3273.2327340289 steps=  650 RMS= 0.95217E-03 Markov E=    -404.9878322     t=    96143.5
Qu      25519 E=   148617.6442459669 steps= 4479 RMS= 0.91927E-03 Markov E=    -404.9878322     t=    96162.7
Qu      25520 E=     -401.7034942041 steps=  501 RMS= 0.90229E-03 Markov E=    -404.9878322     t=    96164.3
Qu      25521 E=     2971.4213342120 steps=  733 RMS= 0.98384E-03 Markov E=    -404.9878322     t=    96166.8
Qu      25522 E=     -406.5298304353 steps=  609 RMS= 0.79369E-03 Markov E=    -404.9878322     t=    96168.9
Qu      25523 E=     -401.4740502790 steps=  386 RMS= 0.87479E-03 Markov E=    -406.5298304     t=    96170.0
Qu      25524 E=     -400.2248366448 steps=  444 RMS= 0.99536E-03 Markov E=    -406.5298304     t=    96171.2
Qu      25525 E=     -399.3613107382 steps=  744 RMS= 0.98522E-03 Markov E=    -406.5298304     t=    96173.7
Qu      25526 E=     -406.5297192756 steps=  407 RMS= 0.84339E-03 Markov E=    -406.5298304     t=    96174.9
Qu      25527 E=     -393.0881402458 steps=  471 RMS= 0.95632E-03 Markov E=    -406.5297193     t=    96176.3
Qu      25528 E=     -399.9169842735 steps=  660 RMS= 0.67334E-03 Markov E=    -406.5297193     t=    96178.4
Qu      25529 E=     2105.1277629473 steps=  618 RMS= 0.80204E-03 Markov E=    -406.5297193     t=    96180.5
Qu      25530 E=     -406.5298362198 steps=  381 RMS= 0.97856E-03 Markov E=    -406.5297193     t=    96181.6
Qu      25531 E=     -400.1329137258 steps=  495 RMS= 0.98055E-03 Markov E=    -406.5298362     t=    96183.1
Qu      25532 E=     -387.4481321362 steps=  603 RMS= 0.85328E-03 Markov E=    -406.5298362     t=    96185.0
Qu      25533 E=     -397.5104671579 steps=  963 RMS= 0.63439E-03 Markov E=    -406.5298362     t=    96188.5
Qu      25534 E=     -402.5114714824 steps=  421 RMS= 0.98113E-03 Markov E=    -406.5298362     t=    96189.7
Qu      25535 E=     -387.2278221261 steps=  465 RMS= 0.95185E-03 Markov E=    -406.5298362     t=    96191.0
Qu      25536 E=     -406.5298732532 steps=  486 RMS= 0.82569E-03 Markov E=    -406.5298362     t=    96192.5
Qu      25537 E=     -398.5792275086 steps=  735 RMS= 0.86045E-03 Markov E=    -406.5298733     t=    96195.0
Qu      25538 E=     -399.6290571478 steps=  473 RMS= 0.95870E-03 Markov E=    -406.5298733     t=    96196.4
Qu      25539 E=     -365.2969290887 steps=  757 RMS= 0.65675E-03 Markov E=    -406.5298733     t=    96199.0
Qu      25540 E=     -398.4388167211 steps=  494 RMS= 0.91193E-03 Markov E=    -406.5298733     t=    96200.5
Qu      25541 E=     -401.7935148117 steps=  524 RMS= 0.94034E-03 Markov E=    -406.5298733     t=    96202.1
Qu      25542 E=     -397.2289278079 steps=  379 RMS= 0.76088E-03 Markov E=    -406.5298733     t=    96203.1
Qu      25543 E=     -407.3212362168 steps=  405 RMS= 0.90896E-03 Markov E=    -406.5298733     t=    96204.3
Qu      25544 E=     -381.9312169529 steps=  968 RMS= 0.80352E-03 Markov E=    -407.3212362     t=    96207.5
Qu      25545 E=     -407.3213354279 steps=  402 RMS= 0.90373E-03 Markov E=    -407.3212362     t=    96208.6
Qu      25546 E=     -400.9548659970 steps=  477 RMS= 0.88330E-03 Markov E=    -407.3213354     t=    96210.1
Qu      25547 E=   147696.2045190817 steps= 4057 RMS= 0.77953E-03 Markov E=    -407.3213354     t=    96228.3
Qu      25548 E=     -407.3213404580 steps=  409 RMS= 0.84986E-03 Markov E=    -407.3213354     t=    96229.5
Qu      25549 E=     -388.3000632645 steps=  650 RMS= 0.80654E-03 Markov E=    -407.3213405     t=    96231.6
Qu      25550 E=     -393.4656847540 steps=  688 RMS= 0.74341E-03 Markov E=    -407.3213405     t=    96234.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      25551 E=     -396.4255202046 steps=  906 RMS= 0.97656E-03 Markov E=    -407.3213405     t=    96237.1
Qu      25552 E=     -402.2528898061 steps=  547 RMS= 0.87653E-03 Markov E=    -407.3213405     t=    96238.8
Qu      25553 E=     -392.1866876992 steps=  761 RMS= 0.81647E-03 Markov E=    -407.3213405     t=    96241.4
Qu      25554 E=     -381.4274589464 steps=  672 RMS= 0.71038E-03 Markov E=    -407.3213405     t=    96243.6
Qu      25555 E=     -407.3213414365 steps=  393 RMS= 0.94007E-03 Markov E=    -407.3213405     t=    96244.6
Qu      25556 E=     -392.7494501709 steps=  769 RMS= 0.81792E-03 Markov E=    -407.3213414     t=    96247.3
Qu      25557 E=     -403.4466670762 steps=  644 RMS= 0.77764E-03 Markov E=    -407.3213414     t=    96249.4
Qu      25558 E=     -402.6807619581 steps=  567 RMS= 0.95561E-03 Markov E=    -407.3213414     t=    96251.2
Qu      25559 E=     -396.7084267718 steps=  807 RMS= 0.72062E-03 Markov E=    -407.3213414     t=    96254.2
Qu      25560 E=     -407.3412177054 steps=  472 RMS= 0.97753E-03 Markov E=    -407.3213414     t=    96255.6
Qu      25561 E=     -405.3851125271 steps=  389 RMS= 0.95712E-03 Markov E=    -407.3412177     t=    96256.7
Qu      25562 E=     -396.1396148863 steps=  808 RMS= 0.90986E-03 Markov E=    -407.3412177     t=    96259.5
Qu      25563 E=     -403.4467013453 steps=  695 RMS= 0.80417E-03 Markov E=    -407.3412177     t=    96261.9
Qu      25564 E=     -385.1804367498 steps=  636 RMS= 0.95537E-03 Markov E=    -407.3412177     t=    96264.0
Qu      25565 E=     -403.3801939656 steps=  378 RMS= 0.98698E-03 Markov E=    -407.3412177     t=    96265.1
Qu      25566 E=     -403.4064701882 steps=  630 RMS= 0.79358E-03 Markov E=    -407.3412177     t=    96267.2
Qu      25567 E=     -375.6957859741 steps=  679 RMS= 0.84592E-03 Markov E=    -407.3412177     t=    96269.5
Qu      25568 E=     -396.3547669195 steps= 1115 RMS= 0.97818E-03 Markov E=    -407.3412177     t=    96273.7
Qu      25569 E=     -405.3851191976 steps=  402 RMS= 0.92928E-03 Markov E=    -407.3412177     t=    96274.9
Qu      25570 E=     -399.6290985235 steps=  598 RMS= 0.78954E-03 Markov E=    -407.3412177     t=    96276.8
Qu      25571 E=     -398.5736064563 steps=  719 RMS= 0.78997E-03 Markov E=    -407.3412177     t=    96279.3
Qu      25572 E=     -396.5971655555 steps=  488 RMS= 0.99958E-03 Markov E=    -407.3412177     t=    96280.7
Qu      25573 E=     -379.6919341745 steps=  947 RMS= 0.99606E-03 Markov E=    -407.3412177     t=    96284.1
Qu      25574 E=     -407.3213407133 steps=  693 RMS= 0.92838E-03 Markov E=    -407.3412177     t=    96286.5
Qu      25575 E=     -407.3213304642 steps=  395 RMS= 0.96377E-03 Markov E=    -407.3213407     t=    96287.6
Qu      25576 E=     -399.6981972047 steps= 1025 RMS= 0.95412E-03 Markov E=    -407.3213305     t=    96291.5
Qu      25577 E=     -399.6912420838 steps=  749 RMS= 0.83762E-03 Markov E=    -407.3213305     t=    96294.1
Qu      25578 E=     -391.9559997922 steps=  726 RMS= 0.86286E-03 Markov E=    -407.3213305     t=    96296.6
Qu      25579 E=     -406.5298665996 steps=  493 RMS= 0.94553E-03 Markov E=    -407.3213305     t=    96298.1
Qu      25580 E=     -406.5298689156 steps=  363 RMS= 0.99338E-03 Markov E=    -406.5298666     t=    96299.1
Qu      25581 E=     -392.5116082310 steps=  673 RMS= 0.93812E-03 Markov E=    -406.5298689     t=    96301.4
Qu      25582 E=     -392.0041874161 steps=  462 RMS= 0.98812E-03 Markov E=    -406.5298689     t=    96302.7
Qu      25583 E=     -401.2415205350 steps=  500 RMS= 0.91345E-03 Markov E=    -406.5298689     t=    96304.3
Qu      25584 E=     -402.5122165528 steps=  637 RMS= 0.75397E-03 Markov E=    -406.5298689     t=    96306.4
Qu      25585 E=     -404.6701276527 steps=  978 RMS= 0.82129E-03 Markov E=    -402.5122166     t=    96310.0
Qu      25586 E=     -404.6515407936 steps=  387 RMS= 0.88304E-03 Markov E=    -404.6701277     t=    96311.1
Qu      25587 E=     -401.3379029245 steps=  406 RMS= 0.84233E-03 Markov E=    -404.6515408     t=    96312.2
Qu      25588 E=     -402.5251529882 steps=  684 RMS= 0.91218E-03 Markov E=    -404.6515408     t=    96314.6
Qu      25589 E=     3284.1781057048 steps=  834 RMS= 0.86713E-03 Markov E=    -404.6515408     t=    96317.4
Qu      25590 E=     -393.7292475924 steps=  500 RMS= 0.88907E-03 Markov E=    -404.6515408     t=    96318.9
Qu      25591 E=     -404.6515380020 steps=  349 RMS= 0.91891E-03 Markov E=    -404.6515408     t=    96319.8
Qu      25592 E=     -387.7379079595 steps=  747 RMS= 0.83259E-03 Markov E=    -404.6515380     t=    96322.4
Qu      25593 E=     -397.6050516189 steps=  766 RMS= 0.83791E-03 Markov E=    -404.6515380     t=    96325.0
Qu      25594 E=     -392.3895598656 steps=  768 RMS= 0.94790E-03 Markov E=    -404.6515380     t=    96327.8
Qu      25595 E=     -387.0278416596 steps=  790 RMS= 0.78651E-03 Markov E=    -404.6515380     t=    96330.4
Qu      25596 E=     -394.9988603830 steps=  671 RMS= 0.97929E-03 Markov E=    -404.6515380     t=    96332.6
Qu      25597 E=     -404.6515504009 steps=  404 RMS= 0.89246E-03 Markov E=    -404.6515380     t=    96333.7
Qu      25598 E=     -403.6332452324 steps=  419 RMS= 0.81533E-03 Markov E=    -404.6515504     t=    96334.9
Qu      25599 E=     -391.0534708642 steps=  786 RMS= 0.70244E-03 Markov E=    -403.6332452     t=    96337.7
Qu      25600 E=     -395.1018791742 steps=  795 RMS= 0.82305E-03 Markov E=    -403.6332452     t=    96340.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      25601 E=     -401.3037555909 steps=  517 RMS= 0.92441E-03 Markov E=    -403.6332452     t=    96342.0
Qu      25602 E=     -403.6332475455 steps=  424 RMS= 0.98942E-03 Markov E=    -403.6332452     t=    96343.2
Qu      25603 E=     -403.6332516688 steps=  515 RMS= 0.91987E-03 Markov E=    -403.6332475     t=    96344.8
Qu      25604 E=     -388.5033955708 steps=  711 RMS= 0.76554E-03 Markov E=    -403.6332517     t=    96347.2
Qu      25605 E=     -400.1231685218 steps=  425 RMS= 0.65979E-03 Markov E=    -403.6332517     t=    96348.4
Qu      25606 E=     -393.9890860232 steps=  504 RMS= 0.94219E-03 Markov E=    -403.6332517     t=    96349.9
Qu      25607 E=     -398.6348472323 steps=  730 RMS= 0.75988E-03 Markov E=    -403.6332517     t=    96352.5
Qu      25608 E=     -396.0681501740 steps=  479 RMS= 0.94985E-03 Markov E=    -403.6332517     t=    96353.9
Qu      25609 E=     -389.4117895130 steps=  586 RMS= 0.92900E-03 Markov E=    -403.6332517     t=    96355.8
Qu      25610 E=     -403.6332107917 steps=  405 RMS= 0.97492E-03 Markov E=    -403.6332517     t=    96356.9
Qu      25611 E=     -394.8147242012 steps=  423 RMS= 0.99442E-03 Markov E=    -403.6332108     t=    96358.1
Qu      25612 E=     -395.4270493243 steps=  868 RMS= 0.97844E-03 Markov E=    -403.6332108     t=    96361.3
Qu      25613 E=     -399.0813996026 steps=  313 RMS= 0.94348E-03 Markov E=    -403.6332108     t=    96362.1
Qu      25614 E=     -385.6731268167 steps=  635 RMS= 0.99722E-03 Markov E=    -403.6332108     t=    96364.1
Qu      25615 E=     -388.5195311725 steps=  677 RMS= 0.88736E-03 Markov E=    -403.6332108     t=    96366.3
Qu      25616 E=     -398.0294075199 steps=  508 RMS= 0.73177E-03 Markov E=    -403.6332108     t=    96367.9
Qu      25617 E=     -387.6842825326 steps=  661 RMS= 0.78286E-03 Markov E=    -403.6332108     t=    96370.2
WARNING - Quench   25618  did not converge
Qu      25618 E=  1007818.9382164620 steps=10000 RMS= 0.50564     Markov E=    -403.6332108     t=    96414.9
Qu      25619 E=     2091.2417209994 steps=  812 RMS= 0.98323E-03 Markov E=    -403.6332108     t=    96417.8
Qu      25620 E=     -401.3037514266 steps=  558 RMS= 0.89948E-03 Markov E=    -403.6332108     t=    96419.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25621  did not converge
Qu      25621 E=   556275.9155522226 steps= 6954 RMS= 0.24465E-02 Markov E=    -401.3037514     t=    96451.0
Qu      25622 E=     -392.9684781892 steps=  733 RMS= 0.93678E-03 Markov E=    -401.3037514     t=    96453.6
Qu      25623 E=     -394.2631161693 steps= 1088 RMS= 0.99206E-03 Markov E=    -401.3037514     t=    96457.7
Qu      25624 E=     -397.7655375789 steps= 1283 RMS= 0.97313E-03 Markov E=    -401.3037514     t=    96462.5
Qu      25625 E=     -389.7499900865 steps=  689 RMS= 0.88608E-03 Markov E=    -401.3037514     t=    96464.8
Qu      25626 E=     -402.4917757611 steps=  366 RMS= 0.90271E-03 Markov E=    -401.3037514     t=    96465.8
Qu      25627 E=     -397.8791694115 steps=  411 RMS= 0.85571E-03 Markov E=    -402.4917758     t=    96467.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25628  did not converge
Qu      25628 E=   602783.2408212327 steps= 6694 RMS= 0.96719E-02 Markov E=    -402.4917758     t=    96498.5
Qu      25629 E=     2983.2689462726 steps= 1065 RMS= 0.72993E-03 Markov E=    -402.4917758     t=    96502.4
Qu      25630 E=     -397.7852317154 steps=  911 RMS= 0.95717E-03 Markov E=    -402.4917758     t=    96505.9
Qu      25631 E=     -380.5581074455 steps=  763 RMS= 0.89586E-03 Markov E=    -402.4917758     t=    96508.5
Qu      25632 E=     -400.2563027752 steps=  444 RMS= 0.95565E-03 Markov E=    -402.4917758     t=    96509.8
Qu      25633 E=     -400.0397876558 steps=  564 RMS= 0.88727E-03 Markov E=    -402.4917758     t=    96511.7
Qu      25634 E=     -368.6551583972 steps=  995 RMS= 0.73823E-03 Markov E=    -400.0397877     t=    96515.4
Qu      25635 E=     -400.0397964367 steps=  471 RMS= 0.96772E-03 Markov E=    -400.0397877     t=    96516.8
Qu      25636 E=     -400.0398441892 steps=  644 RMS= 0.91150E-03 Markov E=    -400.0397964     t=    96519.0
Qu      25637 E=     -396.0081859379 steps=  533 RMS= 0.92090E-03 Markov E=    -400.0398442     t=    96520.7
Qu      25638 E=     -385.9534637102 steps=  613 RMS= 0.96505E-03 Markov E=    -400.0398442     t=    96522.7
Qu      25639 E=     -395.9819208832 steps=  491 RMS= 0.89160E-03 Markov E=    -400.0398442     t=    96524.2
Qu      25640 E=     -403.4419982157 steps=  392 RMS= 0.99463E-03 Markov E=    -400.0398442     t=    96525.3
Qu      25641 E=     -358.3401667906 steps=  847 RMS= 0.80177E-03 Markov E=    -403.4419982     t=    96528.4
Qu      25642 E=     -403.4421097269 steps=  501 RMS= 0.92903E-03 Markov E=    -403.4419982     t=    96529.9
Qu      25643 E=     -387.6137698613 steps=  774 RMS= 0.94420E-03 Markov E=    -403.4421097     t=    96532.6
Qu      25644 E=     -400.5337557737 steps=  738 RMS= 0.95587E-03 Markov E=    -403.4421097     t=    96535.2
Qu      25645 E=     -403.4419910348 steps=  418 RMS= 0.85111E-03 Markov E=    -403.4421097     t=    96536.4
Qu      25646 E=     -395.2570561610 steps=  820 RMS= 0.69852E-03 Markov E=    -403.4419910     t=    96539.2
Qu      25647 E=     -397.7852236056 steps=  821 RMS= 0.97473E-03 Markov E=    -403.4419910     t=    96542.2
Qu      25648 E=     -398.2502335812 steps=  724 RMS= 0.94078E-03 Markov E=    -403.4419910     t=    96544.8
Qu      25649 E=     -381.8341172160 steps=  756 RMS= 0.81409E-03 Markov E=    -403.4419910     t=    96547.5
Qu      25650 E=     -392.9342623045 steps=  544 RMS= 0.91959E-03 Markov E=    -403.4419910     t=    96549.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      25651 E=     -400.5333723838 steps=  739 RMS= 0.93618E-03 Markov E=    -403.4419910     t=    96551.8
Qu      25652 E=     -393.8069667443 steps=  487 RMS= 0.75182E-03 Markov E=    -403.4419910     t=    96553.3
Qu      25653 E=     2111.2481184619 steps=  858 RMS= 0.81887E-03 Markov E=    -403.4419910     t=    96556.5
Qu      25654 E=     -397.7841752634 steps=  601 RMS= 0.89593E-03 Markov E=    -403.4419910     t=    96558.5
Qu      25655 E=     -400.0397738788 steps=  397 RMS= 0.93839E-03 Markov E=    -403.4419910     t=    96559.6
Qu      25656 E=     -400.9760571319 steps=  530 RMS= 0.92264E-03 Markov E=    -403.4419910     t=    96561.3
Qu      25657 E=     -384.2710295908 steps=  408 RMS= 0.72203E-03 Markov E=    -403.4419910     t=    96562.4
Qu      25658 E=     -399.7259013826 steps=  765 RMS= 0.99846E-03 Markov E=    -403.4419910     t=    96565.0
Qu      25659 E=     -402.6361740344 steps=  846 RMS= 0.63996E-03 Markov E=    -399.7259014     t=    96568.1
Qu      25660 E=     -396.0294373736 steps=  766 RMS= 0.50858E-03 Markov E=    -402.6361740     t=    96570.7
Qu      25661 E=     -395.5041975068 steps=  523 RMS= 0.88437E-03 Markov E=    -402.6361740     t=    96572.4
Qu      25662 E=     -405.4276847999 steps=  385 RMS= 0.86098E-03 Markov E=    -402.6361740     t=    96573.4
Qu      25663 E=     -405.4276973289 steps=  430 RMS= 0.87553E-03 Markov E=    -405.4276848     t=    96574.7
Qu      25664 E=     -405.4276987212 steps=  426 RMS= 0.95891E-03 Markov E=    -405.4276973     t=    96575.9
Qu      25665 E=     -405.4277020866 steps=  489 RMS= 0.63924E-03 Markov E=    -405.4276987     t=    96577.4
Qu      25666 E=     -405.4276165214 steps=  373 RMS= 0.97653E-03 Markov E=    -405.4277021     t=    96578.4
Qu      25667 E=     -387.9118717748 steps=  707 RMS= 0.75801E-03 Markov E=    -405.4276165     t=    96580.9
Qu      25668 E=     -402.7402656800 steps=  355 RMS= 0.99551E-03 Markov E=    -405.4276165     t=    96581.8
Qu      25669 E=     -387.4627008980 steps=  759 RMS= 0.80600E-03 Markov E=    -405.4276165     t=    96584.3
Qu      25670 E=     -399.1688975460 steps=  584 RMS= 0.95097E-03 Markov E=    -405.4276165     t=    96586.2
Qu      25671 E=     -395.2282417723 steps= 1227 RMS= 0.89480E-03 Markov E=    -405.4276165     t=    96591.0
Qu      25672 E=     -398.1152193938 steps=  411 RMS= 0.97843E-03 Markov E=    -405.4276165     t=    96592.2
Qu      25673 E=     -404.5119761445 steps=  577 RMS= 0.91998E-03 Markov E=    -405.4276165     t=    96594.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25674  did not converge
Qu      25674 E=   571372.1462839667 steps= 8694 RMS= 0.45447E-02 Markov E=    -405.4276165     t=    96634.0
Qu      25675 E=     -398.5157991104 steps=  933 RMS= 0.72565E-03 Markov E=    -405.4276165     t=    96637.4
Qu      25676 E=     -401.0955952385 steps=  559 RMS= 0.89113E-03 Markov E=    -405.4276165     t=    96639.2
Qu      25677 E=     -400.0604397724 steps=  446 RMS= 0.96700E-03 Markov E=    -405.4276165     t=    96640.5
Qu      25678 E=     -402.5666218279 steps=  956 RMS= 0.72577E-03 Markov E=    -405.4276165     t=    96644.1
Qu      25679 E=     -397.7654932459 steps=  707 RMS= 0.76089E-03 Markov E=    -405.4276165     t=    96646.5
Qu      25680 E=     -405.4276929423 steps=  348 RMS= 0.78014E-03 Markov E=    -405.4276165     t=    96647.5
Qu      25681 E=     -382.1756522653 steps=  804 RMS= 0.95637E-03 Markov E=    -405.4276929     t=    96650.4
Qu      25682 E=     -405.4276986176 steps=  459 RMS= 0.92665E-03 Markov E=    -405.4276929     t=    96651.7
Qu      25683 E=     -400.5586327326 steps=  619 RMS= 0.89203E-03 Markov E=    -405.4276986     t=    96653.8
Qu      25684 E=     -405.4276815937 steps=  587 RMS= 0.94296E-03 Markov E=    -405.4276986     t=    96655.7
WARNING - Quench   25685  did not converge
Qu      25685 E=   558534.2579033535 steps=10000 RMS= 0.69107E-01 Markov E=    -405.4276816     t=    96700.4
Qu      25686 E=     -401.8866661963 steps=  774 RMS= 0.66177E-03 Markov E=    -405.4276816     t=    96703.2
Qu      25687 E=     -405.4276879517 steps=  402 RMS= 0.84970E-03 Markov E=    -405.4276816     t=    96704.3
Qu      25688 E=     -398.6808478280 steps=  428 RMS= 0.86260E-03 Markov E=    -405.4276880     t=    96705.5
Qu      25689 E=     -405.5226126537 steps=  633 RMS= 0.84647E-03 Markov E=    -405.4276880     t=    96707.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25690  did not converge
Qu      25690 E=   559270.1907930189 steps= 5856 RMS= 0.15119E-01 Markov E=    -405.5226127     t=    96733.9
Qu      25691 E=     -405.4276974510 steps=  358 RMS= 0.88431E-03 Markov E=    -405.5226127     t=    96734.9
Qu      25692 E=     -398.5981367832 steps=  760 RMS= 0.73194E-03 Markov E=    -405.4276975     t=    96737.5
Qu      25693 E=     -397.4459504412 steps=  646 RMS= 0.87513E-03 Markov E=    -405.4276975     t=    96739.7
Qu      25694 E=     2097.4075573560 steps=  746 RMS= 0.93371E-03 Markov E=    -405.4276975     t=    96742.4
Qu      25695 E=     -398.1152211977 steps=  491 RMS= 0.85845E-03 Markov E=    -405.4276975     t=    96743.9
Qu      25696 E=     -405.4276907205 steps=  407 RMS= 0.89086E-03 Markov E=    -405.4276975     t=    96745.0
Qu      25697 E=     -394.3187605420 steps=  628 RMS= 0.95343E-03 Markov E=    -405.4276907     t=    96747.1
Qu      25698 E=     -402.5665711152 steps=  769 RMS= 0.89383E-03 Markov E=    -405.4276907     t=    96749.8
Qu      25699 E=     -392.0769711284 steps=  679 RMS= 0.83852E-03 Markov E=    -405.4276907     t=    96752.1
Qu      25700 E=     -402.4050961807 steps=  710 RMS= 0.98491E-03 Markov E=    -405.4276907     t=    96754.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      25701 E=     -402.6361603799 steps=  379 RMS= 0.94961E-03 Markov E=    -405.4276907     t=    96755.7
Qu      25702 E=     -402.5666017229 steps=  636 RMS= 0.91367E-03 Markov E=    -405.4276907     t=    96757.9
Qu      25703 E=     -405.3348802072 steps=  697 RMS= 0.67214E-03 Markov E=    -405.4276907     t=    96760.3
Qu      25704 E=     -404.5119828594 steps=  466 RMS= 0.96784E-03 Markov E=    -405.3348802     t=    96761.7
Qu      25705 E=     -404.5119648759 steps=  327 RMS= 0.84341E-03 Markov E=    -404.5119829     t=    96762.5
Qu      25706 E=     -399.4959583435 steps=  461 RMS= 0.77523E-03 Markov E=    -404.5119649     t=    96763.9
Qu      25707 E=     -396.4288476563 steps=  714 RMS= 0.98590E-03 Markov E=    -404.5119649     t=    96766.3
Qu      25708 E=     -403.8826884485 steps=  843 RMS= 0.91445E-03 Markov E=    -404.5119649     t=    96769.3
Qu      25709 E=     -399.7762981317 steps=  554 RMS= 0.99590E-03 Markov E=    -404.5119649     t=    96771.0
Qu      25710 E=     -399.9871310618 steps= 1040 RMS= 0.83970E-03 Markov E=    -404.5119649     t=    96775.1
Qu      25711 E=     -404.5118991305 steps=  343 RMS= 0.87099E-03 Markov E=    -404.5119649     t=    96776.0
Qu      25712 E=     -399.9714687277 steps=  457 RMS= 0.83943E-03 Markov E=    -404.5118991     t=    96777.4
Qu      25713 E=     -405.4655414900 steps=  524 RMS= 0.93858E-03 Markov E=    -404.5118991     t=    96779.0
Qu      25714 E=     -396.6569106078 steps=  584 RMS= 0.97179E-03 Markov E=    -405.4655415     t=    96780.9
Qu      25715 E=     -402.7083501724 steps=  415 RMS= 0.98732E-03 Markov E=    -405.4655415     t=    96782.1
Qu      25716 E=     -402.7083398845 steps=  474 RMS= 0.86157E-03 Markov E=    -402.7083502     t=    96783.5
Qu      25717 E=     -402.7082894697 steps=  355 RMS= 0.95465E-03 Markov E=    -402.7083399     t=    96784.5
Qu      25718 E=     -402.7083325129 steps=  351 RMS= 0.78937E-03 Markov E=    -402.7082895     t=    96785.4
Qu      25719 E=     -402.3233345877 steps=  761 RMS= 0.90497E-03 Markov E=    -402.7083325     t=    96788.1
Qu      25720 E=     -383.8671987238 steps=  872 RMS= 0.89777E-03 Markov E=    -402.7083325     t=    96791.3
Qu      25721 E=     -394.9431951570 steps=  428 RMS= 0.94552E-03 Markov E=    -402.7083325     t=    96792.5
Qu      25722 E=     -398.0174814457 steps=  384 RMS= 0.98486E-03 Markov E=    -402.7083325     t=    96793.6
Qu      25723 E=     -402.7083453158 steps=  456 RMS= 0.91076E-03 Markov E=    -402.7083325     t=    96794.9
Qu      25724 E=     -396.6389189137 steps=  812 RMS= 0.86731E-03 Markov E=    -402.7083453     t=    96797.8
Qu      25725 E=     -402.7083461803 steps=  396 RMS= 0.84821E-03 Markov E=    -402.7083453     t=    96798.9
Qu      25726 E=     -394.9431115732 steps=  620 RMS= 0.81886E-03 Markov E=    -402.7083462     t=    96800.9
Qu      25727 E=     -396.4383816942 steps= 1006 RMS= 0.97030E-03 Markov E=    -402.7083462     t=    96804.5
Qu      25728 E=     -382.2976225532 steps=  751 RMS= 0.75652E-03 Markov E=    -402.7083462     t=    96807.5
Qu      25729 E=     -402.7083435207 steps=  403 RMS= 0.91085E-03 Markov E=    -402.7083462     t=    96808.7
Qu      25730 E=     -402.7083253198 steps=  430 RMS= 0.92956E-03 Markov E=    -402.7083435     t=    96810.1
Qu      25731 E=     -402.7083092091 steps=  441 RMS= 0.89606E-03 Markov E=    -402.7083253     t=    96811.6
Qu      25732 E=     -400.7646767392 steps=  745 RMS= 0.78965E-03 Markov E=    -402.7083092     t=    96814.7
Qu      25733 E=     -384.9790705905 steps= 1011 RMS= 0.69480E-03 Markov E=    -402.7083092     t=    96819.3
Qu      25734 E=     -402.7083558252 steps=  437 RMS= 0.93223E-03 Markov E=    -402.7083092     t=    96820.7
Qu      25735 E=     -401.6457798000 steps=  503 RMS= 0.95404E-03 Markov E=    -402.7083558     t=    96822.5
Qu      25736 E=     -384.5342247047 steps=  705 RMS= 0.84278E-03 Markov E=    -401.6457798     t=    96825.3
Qu      25737 E=     -395.3079633738 steps= 1415 RMS= 0.74310E-03 Markov E=    -401.6457798     t=    96831.9
Qu      25738 E=     2083.5187004503 steps=  475 RMS= 0.98697E-03 Markov E=    -401.6457798     t=    96833.5
Qu      25739 E=     -401.6457686002 steps=  352 RMS= 0.99771E-03 Markov E=    -401.6457798     t=    96834.5
Qu      25740 E=     -396.4034631683 steps=  612 RMS= 0.96156E-03 Markov E=    -401.6457686     t=    96836.9
Qu      25741 E=     -396.1874910100 steps=  875 RMS= 0.89830E-03 Markov E=    -401.6457686     t=    96840.8
Qu      25742 E=     -391.7398342113 steps=  881 RMS= 0.73816E-03 Markov E=    -401.6457686     t=    96844.8
Qu      25743 E=     -401.6457447945 steps=  392 RMS= 0.99350E-03 Markov E=    -401.6457686     t=    96846.0
Qu      25744 E=     -396.4033544563 steps=  455 RMS= 0.98323E-03 Markov E=    -401.6457448     t=    96847.5
Qu      25745 E=     -393.6348372929 steps=  826 RMS= 0.61989E-03 Markov E=    -401.6457448     t=    96851.1
Qu      25746 E=     2083.3693018726 steps=  483 RMS= 0.90297E-03 Markov E=    -401.6457448     t=    96852.8
Qu      25747 E=     -398.9026849768 steps=  358 RMS= 0.93007E-03 Markov E=    -401.6457448     t=    96853.9
Qu      25748 E=     -386.2021698360 steps=  925 RMS= 0.84980E-03 Markov E=    -398.9026850     t=    96858.1
Qu      25749 E=     -401.6457848780 steps=  406 RMS= 0.78554E-03 Markov E=    -398.9026850     t=    96859.3
Qu      25750 E=     -389.9321319543 steps=  715 RMS= 0.86588E-03 Markov E=    -401.6457849     t=    96862.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      25751 E=     -389.9198492787 steps=  712 RMS= 0.86913E-03 Markov E=    -401.6457849     t=    96865.2
Qu      25752 E=     -391.1265041538 steps=  740 RMS= 0.87504E-03 Markov E=    -401.6457849     t=    96868.2
Qu      25753 E=     -401.6457802121 steps=  353 RMS= 0.94899E-03 Markov E=    -401.6457849     t=    96869.2
Qu      25754 E=     3267.9427416681 steps=  523 RMS= 0.93829E-03 Markov E=    -401.6457802     t=    96871.1
Qu      25755 E=     -401.6457714139 steps=  442 RMS= 0.84661E-03 Markov E=    -401.6457802     t=    96872.5
Qu      25756 E=     2082.4484131658 steps=  477 RMS= 0.88752E-03 Markov E=    -401.6457714     t=    96874.2
Qu      25757 E=     -401.6457630418 steps=  516 RMS= 0.92819E-03 Markov E=    -401.6457714     t=    96876.0
Qu      25758 E=     -393.7009841616 steps=  766 RMS= 0.76833E-03 Markov E=    -401.6457630     t=    96879.2
Qu      25759 E=     -401.6457698597 steps=  390 RMS= 0.91987E-03 Markov E=    -401.6457630     t=    96880.4
Qu      25760 E=     -395.3069940883 steps=  801 RMS= 0.82651E-03 Markov E=    -401.6457699     t=    96883.9
Qu      25761 E=     -373.4501079639 steps=  665 RMS= 0.98407E-03 Markov E=    -401.6457699     t=    96886.4
WARNING - Quench   25762  did not converge
Qu      25762 E=   600902.4011888762 steps=10000 RMS=  3.1607     Markov E=    -401.6457699     t=    96943.7
Qu      25763 E=     -401.6457765550 steps=  345 RMS= 0.89199E-03 Markov E=    -401.6457699     t=    96944.7
Qu      25764 E=     -394.7070624856 steps=  891 RMS= 0.83569E-03 Markov E=    -401.6457766     t=    96948.6
Qu      25765 E=     -390.9558778408 steps=  891 RMS= 0.97776E-03 Markov E=    -401.6457766     t=    96952.5
Qu      25766 E=     -387.9196734962 steps=  630 RMS= 0.90980E-03 Markov E=    -401.6457766     t=    96955.0
Qu      25767 E=     -395.3067493702 steps=  852 RMS= 0.88240E-03 Markov E=    -401.6457766     t=    96958.7
Qu      25768 E=     -389.5756388966 steps=  730 RMS= 0.95677E-03 Markov E=    -401.6457766     t=    96961.7
Qu      25769 E=     -391.2144114003 steps=  846 RMS= 0.43567E-03 Markov E=    -401.6457766     t=    96965.3
Qu      25770 E=     -396.4157363130 steps=  640 RMS= 0.95412E-03 Markov E=    -401.6457766     t=    96967.8
Qu      25771 E=     -390.4904238952 steps=  765 RMS= 0.91979E-03 Markov E=    -401.6457766     t=    96971.1
Qu      25772 E=     -396.4034954057 steps=  759 RMS= 0.92756E-03 Markov E=    -401.6457766     t=    96974.3
Qu      25773 E=     -401.6457549073 steps=  531 RMS= 0.96829E-03 Markov E=    -401.6457766     t=    96976.3
Qu      25774 E=     -394.3068949877 steps=  909 RMS= 0.94909E-03 Markov E=    -401.6457549     t=    96980.4
Qu      25775 E=     -401.6457507938 steps=  393 RMS= 0.92089E-03 Markov E=    -401.6457549     t=    96981.6
Qu      25776 E=     -401.6457750257 steps=  432 RMS= 0.93418E-03 Markov E=    -401.6457508     t=    96983.0
Qu      25777 E=     -402.5826160483 steps=  643 RMS= 0.94670E-03 Markov E=    -401.6457750     t=    96985.6
Qu      25778 E=     -395.9643715193 steps=  615 RMS= 0.63770E-03 Markov E=    -402.5826160     t=    96988.0
Qu      25779 E=     -402.5825901070 steps=  718 RMS= 0.90716E-03 Markov E=    -402.5826160     t=    96991.1
Qu      25780 E=     -397.6664247687 steps=  506 RMS= 0.95579E-03 Markov E=    -402.5825901     t=    96992.8
Qu      25781 E=     -402.5826196144 steps=  389 RMS= 0.94970E-03 Markov E=    -402.5825901     t=    96994.0
Qu      25782 E=     -395.8124171016 steps=  784 RMS= 0.90806E-03 Markov E=    -402.5826196     t=    96997.3
Qu      25783 E=     -384.1800438223 steps= 1045 RMS= 0.64880E-03 Markov E=    -402.5826196     t=    97001.9
Qu      25784 E=     4026.1430451196 steps= 1045 RMS= 0.70016E-03 Markov E=    -402.5826196     t=    97006.6
Qu      25785 E=   147721.6897511871 steps= 4193 RMS= 0.86673E-03 Markov E=    -402.5826196     t=    97030.0
Qu      25786 E=     -402.5825444408 steps=  410 RMS= 0.93280E-03 Markov E=    -402.5826196     t=    97031.3
Qu      25787 E=     -390.1753887497 steps=  704 RMS= 0.91179E-03 Markov E=    -402.5825444     t=    97034.2
Qu      25788 E=     -402.5825628002 steps=  428 RMS= 0.92612E-03 Markov E=    -402.5825444     t=    97035.6
Qu      25789 E=     -402.5825938937 steps=  574 RMS= 0.89774E-03 Markov E=    -402.5825628     t=    97037.8
Qu      25790 E=     -398.1709979066 steps=  827 RMS= 0.74504E-03 Markov E=    -402.5825939     t=    97041.4
Qu      25791 E=     -397.2294950198 steps=  712 RMS= 0.99296E-03 Markov E=    -402.5825939     t=    97044.4
Qu      25792 E=     -397.2103694528 steps= 1076 RMS= 0.70520E-03 Markov E=    -402.5825939     t=    97049.2
Qu      25793 E=     -402.5825894433 steps=  378 RMS= 0.97444E-03 Markov E=    -402.5825939     t=    97050.3
Qu      25794 E=     -398.1707830143 steps=  683 RMS= 0.80665E-03 Markov E=    -402.5825894     t=    97053.1
Qu      25795 E=     -400.5272206429 steps=  680 RMS= 0.96392E-03 Markov E=    -402.5825894     t=    97055.9
Qu      25796 E=     -402.5826306148 steps=  826 RMS= 0.84708E-03 Markov E=    -402.5825894     t=    97059.5
Qu      25797 E=     -402.5826021410 steps=  347 RMS= 0.83846E-03 Markov E=    -402.5826306     t=    97060.5
Qu      25798 E=     -389.5122457531 steps=  495 RMS= 0.93831E-03 Markov E=    -402.5826021     t=    97062.2
Qu      25799 E=     -402.5826027703 steps=  510 RMS= 0.94407E-03 Markov E=    -402.5826021     t=    97064.0
Qu      25800 E=     -390.2886893852 steps=  729 RMS= 0.81579E-03 Markov E=    -402.5826028     t=    97067.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      25801 E=     -397.0362382467 steps= 1125 RMS= 0.71413E-03 Markov E=    -402.5826028     t=    97072.5
Qu      25802 E=     -386.2828099778 steps=  709 RMS= 0.78393E-03 Markov E=    -402.5826028     t=    97075.5
Qu      25803 E=     2084.1226047060 steps=  954 RMS= 0.94418E-03 Markov E=    -402.5826028     t=    97079.9
Qu      25804 E=     -402.6309054408 steps=  769 RMS= 0.68158E-03 Markov E=    -402.5826028     t=    97083.2
Qu      25805 E=     -401.9018670237 steps=  553 RMS= 0.69888E-03 Markov E=    -402.6309054     t=    97085.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25806  did not converge
Qu      25806 E=   564376.2226890213 steps= 7454 RMS= 0.91555E-02 Markov E=    -401.9018670     t=    97127.9
Qu      25807 E=     -394.0653273139 steps=  500 RMS= 0.95652E-03 Markov E=    -401.9018670     t=    97129.7
Qu      25808 E=     -401.9018791346 steps=  459 RMS= 0.99305E-03 Markov E=    -401.9018670     t=    97131.2
Qu      25809 E=     -386.0572507955 steps=  923 RMS= 0.70109E-03 Markov E=    -401.9018791     t=    97135.4
Qu      25810 E=     -401.9018401399 steps=  432 RMS= 0.97333E-03 Markov E=    -401.9018791     t=    97136.8
Qu      25811 E=     -394.2284276498 steps=  615 RMS= 0.91166E-03 Markov E=    -401.9018401     t=    97139.1
Qu      25812 E=     -378.6736518645 steps=  785 RMS= 0.95723E-03 Markov E=    -401.9018401     t=    97142.3
Qu      25813 E=     -396.8915705962 steps=  783 RMS= 0.87169E-03 Markov E=    -401.9018401     t=    97145.7
Qu      25814 E=     -403.8192385572 steps=  535 RMS= 0.77217E-03 Markov E=    -401.9018401     t=    97147.6
Qu      25815 E=     -399.6032935587 steps=  912 RMS= 0.81747E-03 Markov E=    -403.8192386     t=    97151.7
Qu      25816 E=     -378.5904855086 steps=  758 RMS= 0.53888E-03 Markov E=    -403.8192386     t=    97154.9
Qu      25817 E=     -403.8191980108 steps=  361 RMS= 0.86779E-03 Markov E=    -403.8192386     t=    97156.0
WARNING - Quench   25818  did not converge
Qu      25818 E=   602782.3331551126 steps=10000 RMS=  6.0146     Markov E=    -403.8191980     t=    97212.0
Qu      25819 E=     -397.7719461580 steps=  728 RMS= 0.75061E-03 Markov E=    -403.8191980     t=    97214.9
Qu      25820 E=     -394.6544315536 steps=  378 RMS= 0.93526E-03 Markov E=    -403.8191980     t=    97216.1
Qu      25821 E=     -400.7558451067 steps=  689 RMS= 0.62138E-03 Markov E=    -403.8191980     t=    97218.8
Qu      25822 E=     -389.6399695190 steps=  720 RMS= 0.94965E-03 Markov E=    -403.8191980     t=    97221.7
Qu      25823 E=     -384.9392168786 steps=  612 RMS= 0.92919E-03 Markov E=    -403.8191980     t=    97223.9
Qu      25824 E=     -402.1069657245 steps=  471 RMS= 0.97370E-03 Markov E=    -403.8191980     t=    97225.5
Qu      25825 E=     -376.8452637930 steps=  641 RMS= 0.89469E-03 Markov E=    -402.1069657     t=    97228.0
Qu      25826 E=     -402.1069685375 steps=  411 RMS= 0.87048E-03 Markov E=    -402.1069657     t=    97229.3
Qu      25827 E=     -393.3212100846 steps=  675 RMS= 0.89018E-03 Markov E=    -402.1069685     t=    97232.0
Qu      25828 E=     -402.1069670172 steps=  426 RMS= 0.77146E-03 Markov E=    -402.1069685     t=    97233.3
Qu      25829 E=     -382.7089875301 steps=  851 RMS= 0.95389E-03 Markov E=    -402.1069670     t=    97237.0
Qu      25830 E=     -384.9392211491 steps=  504 RMS= 0.92221E-03 Markov E=    -402.1069670     t=    97238.7
WARNING - Quench   25831  did not converge
Qu      25831 E=   558538.4805461186 steps=10000 RMS=  1.2202     Markov E=    -402.1069670     t=    97294.5
Qu      25832 E=     -399.7300341572 steps=  694 RMS= 0.96291E-03 Markov E=    -402.1069670     t=    97297.2
Qu      25833 E=     -378.9603218781 steps=  638 RMS= 0.94735E-03 Markov E=    -402.1069670     t=    97299.6
Qu      25834 E=     -402.1069669402 steps=  661 RMS= 0.99092E-03 Markov E=    -402.1069670     t=    97302.3
Qu      25835 E=     -399.6414063358 steps=  846 RMS= 0.91436E-03 Markov E=    -402.1069669     t=    97306.0
Qu      25836 E=     -402.1069549448 steps=  384 RMS= 0.93540E-03 Markov E=    -402.1069669     t=    97307.2
Qu      25837 E=     -403.8191883716 steps=  440 RMS= 0.99610E-03 Markov E=    -402.1069549     t=    97308.6
Qu      25838 E=     -380.1809704920 steps=  514 RMS= 0.95572E-03 Markov E=    -403.8191884     t=    97310.4
Qu      25839 E=     -394.4978512917 steps=  526 RMS= 0.85253E-03 Markov E=    -403.8191884     t=    97312.3
Qu      25840 E=     -397.8183528699 steps=  483 RMS= 0.85191E-03 Markov E=    -403.8191884     t=    97314.0
Qu      25841 E=     -403.3753815698 steps=  582 RMS= 0.98238E-03 Markov E=    -403.8191884     t=    97316.2
WARNING - Quench   25842  did not converge
Qu      25842 E=   577607.8283156004 steps=10000 RMS= 0.72890E-01 Markov E=    -403.3753816     t=    97371.4
Qu      25843 E=     -403.3680321605 steps=  479 RMS= 0.97420E-03 Markov E=    -403.3753816     t=    97373.0
Qu      25844 E=     -403.3679774739 steps=  300 RMS= 0.97153E-03 Markov E=    -403.3680322     t=    97373.8
Qu      25845 E=     -403.3680428602 steps=  304 RMS= 0.91752E-03 Markov E=    -403.3679775     t=    97374.6
Qu      25846 E=     -403.3762771080 steps=  614 RMS= 0.97616E-03 Markov E=    -403.3680429     t=    97377.0
Qu      25847 E=     -401.8237410254 steps=  600 RMS= 0.66762E-03 Markov E=    -403.3762771     t=    97379.3
Qu      25848 E=     2789.1695706837 steps=  755 RMS= 0.90845E-03 Markov E=    -403.3762771     t=    97382.3
Qu      25849 E=     -397.0565528668 steps=  511 RMS= 0.82904E-03 Markov E=    -403.3762771     t=    97384.2
Qu      25850 E=     -406.3553175508 steps=  447 RMS= 0.99231E-03 Markov E=    -403.3762771     t=    97385.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      25851 E=     -397.3125815782 steps=  718 RMS= 0.98555E-03 Markov E=    -406.3553176     t=    97388.5
Qu      25852 E=     -406.4536535235 steps=  394 RMS= 0.97047E-03 Markov E=    -406.3553176     t=    97389.7
Qu      25853 E=     -406.3552968527 steps=  466 RMS= 0.75842E-03 Markov E=    -406.4536535     t=    97391.3
Qu      25854 E=     -406.3198364773 steps=  856 RMS= 0.89996E-03 Markov E=    -406.3552969     t=    97394.9
Qu      25855 E=     -393.8812756199 steps=  865 RMS= 0.88612E-03 Markov E=    -406.3198365     t=    97398.6
Qu      25856 E=     -403.9237403384 steps=  448 RMS= 0.99921E-03 Markov E=    -406.3198365     t=    97400.1
Qu      25857 E=     -384.2138955007 steps=  697 RMS= 0.78609E-03 Markov E=    -406.3198365     t=    97402.9
Qu      25858 E=     -398.4756516244 steps=  882 RMS= 0.63984E-03 Markov E=    -406.3198365     t=    97406.7
Qu      25859 E=     -406.4536651146 steps=  408 RMS= 0.76613E-03 Markov E=    -406.3198365     t=    97407.9
Qu      25860 E=     -391.3287540019 steps=  470 RMS= 0.80604E-03 Markov E=    -406.4536651     t=    97409.5
Qu      25861 E=     -403.3753708578 steps=  463 RMS= 0.93735E-03 Markov E=    -406.4536651     t=    97411.0
Qu      25862 E=     2969.4659972933 steps=  860 RMS= 0.85810E-03 Markov E=    -406.4536651     t=    97414.8
Qu      25863 E=     -401.4435745512 steps=  993 RMS= 0.91966E-03 Markov E=    -406.4536651     t=    97419.3
Qu      25864 E=     -406.4536796831 steps=  454 RMS= 0.85753E-03 Markov E=    -406.4536651     t=    97420.8
Qu      25865 E=     -399.8183646016 steps=  701 RMS= 0.81492E-03 Markov E=    -406.4536797     t=    97423.6
Qu      25866 E=     -406.3553154799 steps=  461 RMS= 0.95992E-03 Markov E=    -406.4536797     t=    97425.2
Qu      25867 E=     -393.6886652394 steps=  762 RMS= 0.83578E-03 Markov E=    -406.3553155     t=    97428.5
Qu      25868 E=     -399.9095447044 steps=  729 RMS= 0.73528E-03 Markov E=    -406.3553155     t=    97431.5
Qu      25869 E=     -397.0114158765 steps=  750 RMS= 0.93761E-03 Markov E=    -406.3553155     t=    97434.7
Qu      25870 E=     -406.3552871794 steps=  513 RMS= 0.97754E-03 Markov E=    -406.3553155     t=    97436.5
Qu      25871 E=     -400.7622382437 steps=  731 RMS= 0.75182E-03 Markov E=    -406.3552872     t=    97439.6
Qu      25872 E=     -406.4536570705 steps=  317 RMS= 0.88274E-03 Markov E=    -406.3552872     t=    97440.4
Qu      25873 E=     -382.7081211106 steps=  817 RMS= 0.45524E-03 Markov E=    -406.4536571     t=    97443.9
Qu      25874 E=     -403.3753645662 steps=  358 RMS= 0.90524E-03 Markov E=    -406.4536571     t=    97444.9
Qu      25875 E=     3264.6616678029 steps=  591 RMS= 0.70582E-03 Markov E=    -403.3753646     t=    97447.2
Qu      25876 E=     -403.3753510954 steps=  344 RMS= 0.95024E-03 Markov E=    -403.3753646     t=    97448.1
Qu      25877 E=     -397.4059361677 steps=  855 RMS= 0.84948E-03 Markov E=    -403.3753511     t=    97451.8
Qu      25878 E=     3261.8804974536 steps=  674 RMS= 0.94688E-03 Markov E=    -403.3753511     t=    97454.4
Qu      25879 E=     -406.4536750273 steps=  398 RMS= 0.82054E-03 Markov E=    -403.3753511     t=    97455.5
Qu      25880 E=     -394.5562972473 steps=  803 RMS= 0.70987E-03 Markov E=    -406.4536750     t=    97458.3
Qu      25881 E=     -389.9094428935 steps=  919 RMS= 0.89036E-03 Markov E=    -406.4536750     t=    97461.5
WARNING - Quench   25882  did not converge
Qu      25882 E=   703874.8618810370 steps=10000 RMS= 0.52028     Markov E=    -406.4536750     t=    97504.7
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      25883 E=     -396.6267603237 steps=  759 RMS= 0.85667E-03 Markov E=    -406.4536750     t=    97507.4
Qu      25884 E=     2102.5456540353 steps=  807 RMS= 0.91495E-03 Markov E=    -406.4536750     t=    97510.2
Qu      25885 E=     -406.4536746742 steps=  381 RMS= 0.96117E-03 Markov E=    -406.4536750     t=    97511.3
Qu      25886 E=     -396.0358005105 steps=  934 RMS= 0.91880E-03 Markov E=    -406.4536747     t=    97514.7
Qu      25887 E=     -382.3928318864 steps=  984 RMS= 0.72130E-03 Markov E=    -406.4536747     t=    97518.2
Qu      25888 E=     -388.7094505772 steps=  507 RMS= 0.97414E-03 Markov E=    -406.4536747     t=    97519.7
Qu      25889 E=     -406.4536603876 steps=  378 RMS= 0.93875E-03 Markov E=    -406.4536747     t=    97520.7
Qu      25890 E=   145925.5002440911 steps= 4908 RMS= 0.96687E-03 Markov E=    -406.4536604     t=    97541.5
Qu      25891 E=     2068.9651673845 steps=  567 RMS= 0.72825E-03 Markov E=    -406.4536604     t=    97543.3
Qu      25892 E=     -400.8598969959 steps=  348 RMS= 0.97818E-03 Markov E=    -406.4536604     t=    97544.2
Qu      25893 E=     -395.9669893957 steps=  830 RMS= 0.81263E-03 Markov E=    -406.4536604     t=    97547.0
Qu      25894 E=     -406.3552791122 steps=  396 RMS= 0.85602E-03 Markov E=    -406.4536604     t=    97548.1
Qu      25895 E=     -391.6768795600 steps=  457 RMS= 0.96786E-03 Markov E=    -406.3552791     t=    97549.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25896  did not converge
Qu      25896 E=   602997.6050061581 steps= 8997 RMS= 0.11206E-01 Markov E=    -406.3552791     t=    97589.7
Qu      25897 E=     -394.8512531211 steps=  722 RMS= 0.83605E-03 Markov E=    -406.3552791     t=    97592.0
Qu      25898 E=     -406.3553173916 steps=  434 RMS= 0.78276E-03 Markov E=    -406.3552791     t=    97593.3
Qu      25899 E=     -406.4535870093 steps=  421 RMS= 0.82775E-03 Markov E=    -406.3553174     t=    97594.4
Qu      25900 E=     -400.9817088232 steps= 1157 RMS= 0.85541E-03 Markov E=    -406.4535870     t=    97598.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      25901 E=     2087.9212691123 steps= 1037 RMS= 0.79944E-03 Markov E=    -406.4535870     t=    97602.6
Qu      25902 E=     -394.9920480238 steps=  887 RMS= 0.65068E-03 Markov E=    -406.4535870     t=    97605.7
Qu      25903 E=     -403.9853774714 steps=  577 RMS= 0.97407E-03 Markov E=    -406.4535870     t=    97607.5
Qu      25904 E=     -385.9448311391 steps=  699 RMS= 0.79863E-03 Markov E=    -406.4535870     t=    97609.8
Qu      25905 E=     -395.1637192859 steps=  468 RMS= 0.97841E-03 Markov E=    -406.4535870     t=    97611.1
Qu      25906 E=     -388.7094486916 steps=  530 RMS= 0.95733E-03 Markov E=    -406.4535870     t=    97612.7
Qu      25907 E=     -406.4536720082 steps=  440 RMS= 0.99666E-03 Markov E=    -406.4535870     t=    97613.9
Qu      25908 E=     -406.4536295803 steps=  409 RMS= 0.98840E-03 Markov E=    -406.4536720     t=    97615.1
Qu      25909 E=     -403.3753589122 steps=  393 RMS= 0.84517E-03 Markov E=    -406.4536296     t=    97616.1
Qu      25910 E=     -401.9386784834 steps=  735 RMS= 0.78179E-03 Markov E=    -406.4536296     t=    97618.6
Qu      25911 E=     -394.3495415381 steps=  724 RMS= 0.84996E-03 Markov E=    -406.4536296     t=    97621.1
Qu      25912 E=     -406.2570143080 steps=  616 RMS= 0.99470E-03 Markov E=    -406.4536296     t=    97623.1
Qu      25913 E=     -403.6550399810 steps=  863 RMS= 0.78236E-03 Markov E=    -406.2570143     t=    97626.1
Qu      25914 E=     -402.2414097615 steps=  683 RMS= 0.84534E-03 Markov E=    -406.2570143     t=    97628.4
Qu      25915 E=     2106.5058257313 steps=  830 RMS= 0.96008E-03 Markov E=    -406.2570143     t=    97631.4
Qu      25916 E=     -377.7178556822 steps=  683 RMS= 0.90271E-03 Markov E=    -406.2570143     t=    97633.7
Qu      25917 E=     -406.2570119062 steps=  389 RMS= 0.98643E-03 Markov E=    -406.2570143     t=    97634.7
Qu      25918 E=     -401.4610484135 steps=  802 RMS= 0.81430E-03 Markov E=    -406.2570119     t=    97637.5
Qu      25919 E=     -403.9237991504 steps=  497 RMS= 0.98523E-03 Markov E=    -406.2570119     t=    97639.0
Qu      25920 E=     -403.2013695481 steps=  655 RMS= 0.97469E-03 Markov E=    -406.2570119     t=    97641.1
Qu      25921 E=     -391.5587998404 steps= 1088 RMS= 0.81183E-03 Markov E=    -406.2570119     t=    97645.0
Qu      25922 E=     -403.8894007631 steps=  411 RMS= 0.99722E-03 Markov E=    -406.2570119     t=    97646.2
Qu      25923 E=   148945.6383751300 steps= 4841 RMS= 0.95521E-03 Markov E=    -406.2570119     t=    97667.4
Qu      25924 E=     -397.2736728622 steps=  719 RMS= 0.89190E-03 Markov E=    -406.2570119     t=    97669.8
Qu      25925 E=     -401.4925842550 steps=  645 RMS= 0.82776E-03 Markov E=    -406.2570119     t=    97671.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25926  did not converge
Qu      25926 E=   559892.2140527826 steps= 5512 RMS= 0.87331E-02 Markov E=    -406.2570119     t=    97695.6
Qu      25927 E=     -367.8048052503 steps=  891 RMS= 0.97291E-03 Markov E=    -406.2570119     t=    97698.8
Qu      25928 E=     -399.9087899450 steps=  495 RMS= 0.88095E-03 Markov E=    -406.2570119     t=    97700.3
Qu      25929 E=     -406.2569941530 steps=  432 RMS= 0.93848E-03 Markov E=    -406.2570119     t=    97701.5
Qu      25930 E=     -401.1633345208 steps=  928 RMS= 0.96654E-03 Markov E=    -406.2569942     t=    97704.8
Qu      25931 E=     -381.2225607038 steps=  487 RMS= 0.87416E-03 Markov E=    -406.2569942     t=    97706.2
Qu      25932 E=     2094.2920108740 steps=  935 RMS= 0.86375E-03 Markov E=    -406.2569942     t=    97709.5
Qu      25933 E=     -405.6081838302 steps=  827 RMS= 0.99049E-03 Markov E=    -406.2569942     t=    97712.2
Qu      25934 E=     -400.9336128006 steps=  977 RMS= 0.99473E-03 Markov E=    -405.6081838     t=    97715.6
Qu      25935 E=     -398.2464429302 steps=  520 RMS= 0.94429E-03 Markov E=    -405.6081838     t=    97717.2
Qu      25936 E=     -383.5611656550 steps=  514 RMS= 0.95121E-03 Markov E=    -405.6081838     t=    97718.6
Qu      25937 E=     -406.3685407173 steps=  834 RMS= 0.81208E-03 Markov E=    -405.6081838     t=    97721.5
Qu      25938 E=     -386.8202105670 steps=  676 RMS= 0.94085E-03 Markov E=    -406.3685407     t=    97723.7
Qu      25939 E=     -389.0530309612 steps=  654 RMS= 0.81870E-03 Markov E=    -406.3685407     t=    97725.8
Qu      25940 E=     -406.3870223718 steps=  426 RMS= 0.84799E-03 Markov E=    -406.3685407     t=    97726.9
Qu      25941 E=     -399.9087907080 steps=  596 RMS= 0.89016E-03 Markov E=    -406.3870224     t=    97728.8
Qu      25942 E=     -399.2877926282 steps=  676 RMS= 0.91443E-03 Markov E=    -406.3870224     t=    97731.1
Qu      25943 E=     -406.2569174935 steps=  376 RMS= 0.94509E-03 Markov E=    -406.3870224     t=    97732.1
Qu      25944 E=     -406.8820024076 steps=  774 RMS= 0.93706E-03 Markov E=    -406.2569175     t=    97734.7
Qu      25945 E=     -406.8864897396 steps=  473 RMS= 0.92317E-03 Markov E=    -406.8820024     t=    97736.1
Qu      25946 E=     -402.1371409129 steps=  668 RMS= 0.95115E-03 Markov E=    -406.8864897     t=    97738.3
Qu      25947 E=     -406.9154980863 steps=  392 RMS= 0.96343E-03 Markov E=    -406.8864897     t=    97739.3
Qu      25948 E=     -389.5487574486 steps=  714 RMS= 0.78254E-03 Markov E=    -406.9154981     t=    97741.8
Qu      25949 E=     -398.0124014550 steps=  545 RMS= 0.95249E-03 Markov E=    -406.9154981     t=    97743.4
Qu      25950 E=     -393.3837839186 steps=  899 RMS= 0.56183E-03 Markov E=    -406.9154981     t=    97746.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      25951 E=     -394.2677686610 steps=  669 RMS= 0.96571E-03 Markov E=    -406.9154981     t=    97748.8
Qu      25952 E=     -402.7077121080 steps=  403 RMS= 0.96688E-03 Markov E=    -406.9154981     t=    97749.9
Qu      25953 E=     -406.9154873041 steps=  480 RMS= 0.90915E-03 Markov E=    -406.9154981     t=    97751.3
Qu      25954 E=     -399.6199105516 steps=  681 RMS= 0.81545E-03 Markov E=    -406.9154873     t=    97753.6
Qu      25955 E=     -398.9759160284 steps=  829 RMS= 0.91305E-03 Markov E=    -406.9154873     t=    97756.3
Qu      25956 E=     -406.8865071043 steps=  574 RMS= 0.80877E-03 Markov E=    -406.9154873     t=    97758.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      25957 E=     -378.2275191975 steps=  885 RMS= 0.97984E-03 Markov E=    -406.8865071     t=    97761.7
Qu      25958 E=     -406.9154772777 steps=  534 RMS= 0.85148E-03 Markov E=    -406.8865071     t=    97763.3
Qu      25959 E=     -406.9154854685 steps=  548 RMS= 0.99478E-03 Markov E=    -406.9154773     t=    97765.0
Qu      25960 E=     -404.2017524035 steps=  830 RMS= 0.93399E-03 Markov E=    -406.9154855     t=    97767.8
Qu      25961 E=     -368.9969289647 steps=  695 RMS= 0.84487E-03 Markov E=    -406.9154855     t=    97770.0
Qu      25962 E=     -393.4079664565 steps=  683 RMS= 0.84925E-03 Markov E=    -406.9154855     t=    97772.2
Qu      25963 E=     -406.8865129116 steps=  565 RMS= 0.67461E-03 Markov E=    -406.9154855     t=    97774.0
Qu      25964 E=     -402.7647838699 steps=  550 RMS= 0.99740E-03 Markov E=    -406.8865129     t=    97775.7
Qu      25965 E=     -389.9650470455 steps=  593 RMS= 0.88304E-03 Markov E=    -406.8865129     t=    97777.6
Qu      25966 E=     -385.7519729452 steps=  617 RMS= 0.71687E-03 Markov E=    -406.8865129     t=    97779.5
Qu      25967 E=     -397.1366050561 steps=  353 RMS= 0.98719E-03 Markov E=    -406.8865129     t=    97780.4
Qu      25968 E=     -400.7439689214 steps=  552 RMS= 0.88982E-03 Markov E=    -406.8865129     t=    97782.2
Qu      25969 E=     -388.8374171021 steps=  820 RMS= 0.54082E-03 Markov E=    -406.8865129     t=    97785.1
Qu      25970 E=     -406.8865001260 steps=  595 RMS= 0.96648E-03 Markov E=    -406.8865129     t=    97787.0
Qu      25971 E=     -406.8864947526 steps=  423 RMS= 0.93987E-03 Markov E=    -406.8865001     t=    97788.2
Qu      25972 E=     -396.4906285514 steps=  685 RMS= 0.90713E-03 Markov E=    -406.8864948     t=    97790.4
Qu      25973 E=     -406.8864600664 steps=  370 RMS= 0.92321E-03 Markov E=    -406.8864948     t=    97791.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   25974  did not converge
Qu      25974 E=     -394.5637199676 steps=  996 RMS= 0.30959E-01 Markov E=    -406.8864601     t=    97795.0
Qu      25975 E=     -406.8864778331 steps=  388 RMS= 0.95854E-03 Markov E=    -406.8864601     t=    97796.0
Qu      25976 E=     -400.6299467484 steps=  423 RMS= 0.93441E-03 Markov E=    -406.8864778     t=    97797.2
Qu      25977 E=     3278.0260992499 steps=  670 RMS= 0.64401E-03 Markov E=    -406.8864778     t=    97799.4
Qu      25978 E=     -400.7442051170 steps=  663 RMS= 0.91225E-03 Markov E=    -406.8864778     t=    97801.6
Qu      25979 E=     -406.8865168235 steps=  588 RMS= 0.88756E-03 Markov E=    -406.8864778     t=    97803.5
Qu      25980 E=     1549.3227055655 steps=  996 RMS= 0.99316E-03 Markov E=    -406.8865168     t=    97807.2
Qu      25981 E=     -406.8864952513 steps=  556 RMS= 0.94628E-03 Markov E=    -406.8865168     t=    97809.0
Qu      25982 E=     -394.6156072250 steps=  827 RMS= 0.80340E-03 Markov E=    -406.8864953     t=    97811.9
Qu      25983 E=     -401.9409266041 steps=  404 RMS= 0.99786E-03 Markov E=    -406.8864953     t=    97813.0
Qu      25984 E=     -399.4313499556 steps=  916 RMS= 0.87782E-03 Markov E=    -406.8864953     t=    97816.3
Qu      25985 E=     -393.0319070222 steps=  788 RMS= 0.82257E-03 Markov E=    -406.8864953     t=    97819.0
Qu      25986 E=     -406.8864727297 steps=  396 RMS= 0.69583E-03 Markov E=    -406.8864953     t=    97820.0
Qu      25987 E=     -406.8864917075 steps=  568 RMS= 0.98424E-03 Markov E=    -406.8864727     t=    97821.8
WARNING - Quench   25988  did not converge
Qu      25988 E=   430841.8698238906 steps=10000 RMS= 0.69921E-01 Markov E=    -406.8864917     t=    97865.6
Qu      25989 E=     -406.9154716946 steps=  512 RMS= 0.98377E-03 Markov E=    -406.8864917     t=    97867.2
Qu      25990 E=     -406.9133553611 steps=  670 RMS= 0.91693E-03 Markov E=    -406.9154717     t=    97869.4
Qu      25991 E=     -404.6031372403 steps=  464 RMS= 0.77880E-03 Markov E=    -406.9133554     t=    97870.7
WARNING - Quench   25992  did not converge
Qu      25992 E=   602993.2464649644 steps=10000 RMS= 0.24283     Markov E=    -406.9133554     t=    97914.1
Qu      25993 E=     -406.9154985389 steps=  460 RMS= 0.82648E-03 Markov E=    -406.9133554     t=    97915.4
Qu      25994 E=     -391.9918810963 steps=  865 RMS= 0.70994E-03 Markov E=    -406.9154985     t=    97918.4
Qu      25995 E=     -403.1718088729 steps=  852 RMS= 0.81050E-03 Markov E=    -406.9154985     t=    97921.4
Qu      25996 E=     -385.1655147620 steps=  571 RMS= 0.87987E-03 Markov E=    -406.9154985     t=    97923.2
Qu      25997 E=     -391.1955146429 steps=  837 RMS= 0.85175E-03 Markov E=    -406.9154985     t=    97926.0
Qu      25998 E=     -396.1070709645 steps=  974 RMS= 0.84187E-03 Markov E=    -406.9154985     t=    97929.5
Qu      25999 E=     -400.7442278632 steps=  583 RMS= 0.62819E-03 Markov E=    -406.9154985     t=    97931.3
Qu      26000 E=     -406.8865056474 steps=  664 RMS= 0.83590E-03 Markov E=    -406.9154985     t=    97933.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      26001 E=     -388.6657470255 steps=  831 RMS= 0.82867E-03 Markov E=    -406.8865056     t=    97936.4
Qu      26002 E=     -406.8842329854 steps=  538 RMS= 0.93965E-03 Markov E=    -406.8865056     t=    97938.1
Qu      26003 E=     -400.7442110799 steps=  840 RMS= 0.92721E-03 Markov E=    -406.8842330     t=    97941.1
Qu      26004 E=     -406.8864793171 steps=  606 RMS= 0.84383E-03 Markov E=    -406.8842330     t=    97943.1
Qu      26005 E=     -395.7908465863 steps=  621 RMS= 0.80081E-03 Markov E=    -406.8864793     t=    97945.1
Qu      26006 E=     -400.7441853818 steps=  530 RMS= 0.91030E-03 Markov E=    -406.8864793     t=    97946.7
Qu      26007 E=     -398.5864964506 steps=  654 RMS= 0.94233E-03 Markov E=    -406.8864793     t=    97948.8
Qu      26008 E=     -406.8272223572 steps=  924 RMS= 0.72351E-03 Markov E=    -406.8864793     t=    97952.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26009  did not converge
Qu      26009 E=   418895.4364583227 steps= 7913 RMS= 0.32516E-02 Markov E=    -406.8272224     t=    97986.4
Qu      26010 E=     -376.7211584557 steps=  838 RMS= 0.90992E-03 Markov E=    -406.8272224     t=    97989.3
Qu      26011 E=     -406.9154623157 steps=  471 RMS= 0.87861E-03 Markov E=    -406.8272224     t=    97990.6
Qu      26012 E=     -402.5582786771 steps=  515 RMS= 0.92043E-03 Markov E=    -406.9154623     t=    97992.2
Qu      26013 E=     -407.6667123496 steps=  622 RMS= 0.99130E-03 Markov E=    -406.9154623     t=    97994.2
Qu      26014 E=     -403.1795042696 steps=  697 RMS= 0.88529E-03 Markov E=    -407.6667123     t=    97996.5
Qu      26015 E=     3303.0818870442 steps=  661 RMS= 0.91026E-03 Markov E=    -403.1795043     t=    97998.7
Qu      26016 E=     -403.1782880245 steps=  585 RMS= 0.91561E-03 Markov E=    -403.1795043     t=    98000.5
Qu      26017 E=     -407.7033601796 steps=  388 RMS= 0.74612E-03 Markov E=    -403.1782880     t=    98001.6
Qu      26018 E=     -400.6742299078 steps=  614 RMS= 0.98845E-03 Markov E=    -407.7033602     t=    98003.6
Qu      26019 E=     -407.7033473422 steps=  627 RMS= 0.98330E-03 Markov E=    -407.7033602     t=    98005.6
Qu      26020 E=     -405.3550450634 steps=  295 RMS= 0.98751E-03 Markov E=    -407.7033473     t=    98006.4
Qu      26021 E=     3282.6415968871 steps= 1229 RMS= 0.74424E-03 Markov E=    -405.3550451     t=    98010.9
Qu      26022 E=     5778.3681621363 steps=  557 RMS= 0.96920E-03 Markov E=    -405.3550451     t=    98012.7
Qu      26023 E=     -392.6387558646 steps=  890 RMS= 0.93995E-03 Markov E=    -405.3550451     t=    98015.9
Qu      26024 E=     -393.3652162561 steps=  646 RMS= 0.78593E-03 Markov E=    -405.3550451     t=    98017.9
Qu      26025 E=     -402.7953447756 steps=  627 RMS= 0.94699E-03 Markov E=    -405.3550451     t=    98020.0
Qu      26026 E=     -401.0876344840 steps= 1176 RMS= 0.81653E-03 Markov E=    -405.3550451     t=    98024.4
Qu      26027 E=     -401.6333240905 steps=  745 RMS= 0.80340E-03 Markov E=    -405.3550451     t=    98027.0
Qu      26028 E=     -399.3173333425 steps=  710 RMS= 0.86611E-03 Markov E=    -401.6333241     t=    98029.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26029  did not converge
Qu      26029 E=     -391.8500990528 steps=  987 RMS= 0.32922     Markov E=    -401.6333241     t=    98032.9
Qu      26030 E=     -399.3215981441 steps=  751 RMS= 0.88585E-03 Markov E=    -401.6333241     t=    98035.4
Qu      26031 E=     -389.1089662189 steps=  769 RMS= 0.79646E-03 Markov E=    -399.3215981     t=    98038.0
Qu      26032 E=     -384.8687116316 steps= 1174 RMS= 0.70832E-03 Markov E=    -399.3215981     t=    98042.3
Qu      26033 E=     -398.7297646264 steps=  771 RMS= 0.86131E-03 Markov E=    -399.3215981     t=    98044.9
Qu      26034 E=     -396.0003185298 steps=  552 RMS= 0.84301E-03 Markov E=    -399.3215981     t=    98046.6
Qu      26035 E=     -400.3585461465 steps=  832 RMS= 0.83566E-03 Markov E=    -399.3215981     t=    98049.5
Qu      26036 E=     -401.5669551063 steps=  828 RMS= 0.87792E-03 Markov E=    -400.3585461     t=    98052.2
Qu      26037 E=     -400.3580621796 steps=  912 RMS= 0.98750E-03 Markov E=    -401.5669551     t=    98055.5
Qu      26038 E=     -400.3585708299 steps=  653 RMS= 0.87468E-03 Markov E=    -400.3580622     t=    98057.6
Qu      26039 E=     -392.7117336089 steps=  822 RMS= 0.94364E-03 Markov E=    -400.3585708     t=    98060.3
Qu      26040 E=     -401.0389144257 steps=  654 RMS= 0.81059E-03 Markov E=    -400.3585708     t=    98062.4
Qu      26041 E=     3303.6677567252 steps=  497 RMS= 0.93266E-03 Markov E=    -401.0389144     t=    98063.9
Qu      26042 E=     -400.3583549759 steps=  844 RMS= 0.87067E-03 Markov E=    -401.0389144     t=    98066.9
Qu      26043 E=     5449.4233661074 steps=  685 RMS= 0.69998E-03 Markov E=    -401.0389144     t=    98069.1
Qu      26044 E=     -399.8836381971 steps=  844 RMS= 0.62373E-03 Markov E=    -401.0389144     t=    98072.0
Qu      26045 E=     -401.0929888064 steps=  592 RMS= 0.86203E-03 Markov E=    -401.0389144     t=    98073.9
Qu      26046 E=     -380.4982525776 steps= 1172 RMS= 0.97241E-03 Markov E=    -401.0929888     t=    98078.3
Qu      26047 E=     -401.0875637766 steps=  437 RMS= 0.96244E-03 Markov E=    -401.0929888     t=    98079.5
Qu      26048 E=     -400.3584536684 steps=  747 RMS= 0.66959E-03 Markov E=    -401.0875638     t=    98082.0
Qu      26049 E=     3318.8390457914 steps=  913 RMS= 0.57364E-03 Markov E=    -401.0875638     t=    98085.1
Qu      26050 E=     -402.7953751744 steps=  698 RMS= 0.91972E-03 Markov E=    -401.0875638     t=    98087.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      26051 E=     -401.0875937727 steps=  618 RMS= 0.91574E-03 Markov E=    -402.7953752     t=    98089.4
WARNING - Quench   26052  did not converge
Qu      26052 E=  1245374.5913432350 steps=10000 RMS= 0.14632     Markov E=    -402.7953752     t=    98132.9
Qu      26053 E=     -402.7953798533 steps=  533 RMS= 0.99372E-03 Markov E=    -402.7953752     t=    98134.5
Qu      26054 E=     -396.8720197847 steps=  730 RMS= 0.52062E-03 Markov E=    -402.7953799     t=    98136.9
Qu      26055 E=     -400.2170024417 steps=  750 RMS= 0.79408E-03 Markov E=    -402.7953799     t=    98139.5
Qu      26056 E=     -393.0345134664 steps=  663 RMS= 0.98744E-03 Markov E=    -402.7953799     t=    98141.7
Qu      26057 E=     -398.0200665576 steps=  547 RMS= 0.96377E-03 Markov E=    -402.7953799     t=    98143.4
Qu      26058 E=     -401.0876239009 steps=  630 RMS= 0.68215E-03 Markov E=    -402.7953799     t=    98145.4
Qu      26059 E=     -388.6131045157 steps=  820 RMS= 0.63746E-03 Markov E=    -401.0876239     t=    98148.2
Qu      26060 E=     -402.7953773345 steps=  677 RMS= 0.69770E-03 Markov E=    -401.0876239     t=    98150.4
Qu      26061 E=     -401.3671609699 steps=  448 RMS= 0.99355E-03 Markov E=    -402.7953773     t=    98151.7
Qu      26062 E=     -383.2233776105 steps= 1203 RMS= 0.75926E-03 Markov E=    -401.3671610     t=    98156.1
Qu      26063 E=     -390.3098162263 steps=  746 RMS= 0.94823E-03 Markov E=    -401.3671610     t=    98158.6
Qu      26064 E=     -396.3925157771 steps=  987 RMS= 0.72771E-03 Markov E=    -401.3671610     t=    98162.0
Qu      26065 E=     -383.8533726264 steps=  508 RMS= 0.87549E-03 Markov E=    -401.3671610     t=    98163.5
Qu      26066 E=     -398.9053881654 steps=  802 RMS= 0.79418E-03 Markov E=    -401.3671610     t=    98166.3
Qu      26067 E=     -399.2328988928 steps=  572 RMS= 0.96870E-03 Markov E=    -401.3671610     t=    98168.1
Qu      26068 E=     -396.7606164377 steps=  578 RMS= 0.85913E-03 Markov E=    -401.3671610     t=    98169.9
Qu      26069 E=     -398.1545151726 steps=  766 RMS= 0.95657E-03 Markov E=    -401.3671610     t=    98172.6
WARNING - Quench   26070  did not converge
Qu      26070 E=   603028.9458895396 steps=10000 RMS= 0.48755E-02 Markov E=    -401.3671610     t=    98216.9
THR  10 in SEG  1 has failed the amide bond check with angle70.048 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      26071 E=     -395.5899679879 steps=  508 RMS= 0.68576E-03 Markov E=    -401.3671610     t=    98218.4
Qu      26072 E=     -393.8153521453 steps=  850 RMS= 0.84034E-03 Markov E=    -401.3671610     t=    98221.2
Qu      26073 E=     -393.8608552660 steps=  503 RMS= 0.91559E-03 Markov E=    -401.3671610     t=    98222.7
Qu      26074 E=     -396.1060855073 steps=  810 RMS= 0.66646E-03 Markov E=    -401.3671610     t=    98225.5
Qu      26075 E=     -398.2287984113 steps=  603 RMS= 0.93096E-03 Markov E=    -401.3671610     t=    98227.4
Qu      26076 E=     -393.3248177288 steps=  720 RMS= 0.81409E-03 Markov E=    -401.3671610     t=    98229.8
Qu      26077 E=     -384.6678995643 steps=  912 RMS= 0.98778E-03 Markov E=    -401.3671610     t=    98233.0
Qu      26078 E=     -400.7398008288 steps=  630 RMS= 0.89129E-03 Markov E=    -401.3671610     t=    98235.1
Qu      26079 E=     -394.5341605311 steps=  566 RMS= 0.98169E-03 Markov E=    -401.3671610     t=    98236.8
Qu      26080 E=     -388.7602814673 steps=  837 RMS= 0.94415E-03 Markov E=    -401.3671610     t=    98239.7
Qu      26081 E=     -401.2644429406 steps=  593 RMS= 0.85449E-03 Markov E=    -401.3671610     t=    98241.6
Qu      26082 E=     -395.5228176478 steps=  657 RMS= 0.76409E-03 Markov E=    -401.2644429     t=    98243.8
Qu      26083 E=     -398.0777263614 steps=  870 RMS= 0.84402E-03 Markov E=    -401.2644429     t=    98246.9
Qu      26084 E=     -396.1100891551 steps=  608 RMS= 0.97783E-03 Markov E=    -401.2644429     t=    98248.8
Qu      26085 E=     -398.2752398880 steps=  550 RMS= 0.84083E-03 Markov E=    -401.2644429     t=    98250.5
Qu      26086 E=     -398.2123551636 steps=  717 RMS= 0.92672E-03 Markov E=    -398.2752399     t=    98252.8
Qu      26087 E=     -391.4298879389 steps=  837 RMS= 0.92254E-03 Markov E=    -398.2123552     t=    98255.6
Qu      26088 E=     -395.4100657248 steps=  570 RMS= 0.81978E-03 Markov E=    -398.2123552     t=    98257.4
Qu      26089 E=     -369.2170654893 steps=  883 RMS= 0.71887E-03 Markov E=    -398.2123552     t=    98260.4
Qu      26090 E=     -393.9052247547 steps=  681 RMS= 0.76525E-03 Markov E=    -398.2123552     t=    98262.6
Qu      26091 E=     -382.6280484319 steps=  890 RMS= 0.69857E-03 Markov E=    -398.2123552     t=    98265.6
Qu      26092 E=     -376.9891126355 steps=  864 RMS= 0.78209E-03 Markov E=    -398.2123552     t=    98268.3
Qu      26093 E=     -396.0947407342 steps=  806 RMS= 0.99639E-03 Markov E=    -398.2123552     t=    98271.0
Qu      26094 E=     -394.2026781457 steps=  709 RMS= 0.72669E-03 Markov E=    -398.2123552     t=    98273.3
Qu      26095 E=     -399.0431782989 steps=  622 RMS= 0.79333E-03 Markov E=    -398.2123552     t=    98275.3
Qu      26096 E=     -400.2321185787 steps=  395 RMS= 0.82879E-03 Markov E=    -399.0431783     t=    98276.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26097  did not converge
Qu      26097 E=     -366.1014054569 steps=  982 RMS= 0.64801E-01 Markov E=    -400.2321186     t=    98280.1
Qu      26098 E=     -395.8102431152 steps=  580 RMS= 0.83847E-03 Markov E=    -400.2321186     t=    98282.0
Qu      26099 E=     -400.2320304454 steps=  465 RMS= 0.93449E-03 Markov E=    -400.2321186     t=    98283.3
Qu      26100 E=     -399.5406653876 steps=  756 RMS= 0.93654E-03 Markov E=    -400.2320304     t=    98285.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      26101 E=     -400.2040889084 steps=  911 RMS= 0.59241E-03 Markov E=    -399.5406654     t=    98289.2
Qu      26102 E=     -400.2039526165 steps=  543 RMS= 0.87546E-03 Markov E=    -400.2040889     t=    98290.9
Qu      26103 E=     -400.2038129756 steps=  768 RMS= 0.93301E-03 Markov E=    -400.2039526     t=    98293.5
Qu      26104 E=     -400.2040196836 steps=  733 RMS= 0.87994E-03 Markov E=    -400.2038130     t=    98296.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26105  did not converge
Qu      26105 E=     -393.7319832871 steps=  982 RMS=  23.870     Markov E=    -400.2040197     t=    98299.6
Qu      26106 E=   147226.0150675836 steps= 3995 RMS= 0.74372E-03 Markov E=    -400.2040197     t=    98316.4
Qu      26107 E=     -405.1685698023 steps=  629 RMS= 0.99199E-03 Markov E=    -400.2040197     t=    98318.5
Qu      26108 E=     -399.7126729525 steps=  521 RMS= 0.91214E-03 Markov E=    -405.1685698     t=    98320.1
Qu      26109 E=     -381.0356664241 steps=  801 RMS= 0.84533E-03 Markov E=    -405.1685698     t=    98322.9
Qu      26110 E=     -398.4847958225 steps= 1274 RMS= 0.85225E-03 Markov E=    -405.1685698     t=    98327.5
Qu      26111 E=     -384.3331433830 steps=  823 RMS= 0.84607E-03 Markov E=    -405.1685698     t=    98330.8
Qu      26112 E=     -385.8626137728 steps=  733 RMS= 0.77617E-03 Markov E=    -405.1685698     t=    98333.7
Qu      26113 E=     -391.9816472035 steps=  718 RMS= 0.92488E-03 Markov E=    -405.1685698     t=    98336.6
Qu      26114 E=     -402.9815883303 steps=  738 RMS= 0.82497E-03 Markov E=    -405.1685698     t=    98339.5
Qu      26115 E=     -401.4510170848 steps=  522 RMS= 0.77359E-03 Markov E=    -405.1685698     t=    98341.4
Qu      26116 E=     -400.2074907923 steps=  827 RMS= 0.98281E-03 Markov E=    -405.1685698     t=    98344.8
Qu      26117 E=     -403.8374538633 steps=  369 RMS= 0.95730E-03 Markov E=    -405.1685698     t=    98345.9
Qu      26118 E=     -403.8374387968 steps=  382 RMS= 0.97196E-03 Markov E=    -403.8374539     t=    98347.0
Qu      26119 E=     -403.8374457406 steps=  538 RMS= 0.89383E-03 Markov E=    -403.8374388     t=    98348.9
Qu      26120 E=     -403.8374454209 steps=  647 RMS= 0.94906E-03 Markov E=    -403.8374457     t=    98351.4
Qu      26121 E=     -383.8919531997 steps=  668 RMS= 0.80177E-03 Markov E=    -403.8374454     t=    98354.0
Qu      26122 E=     -386.1896233145 steps=  593 RMS= 0.89090E-03 Markov E=    -403.8374454     t=    98356.2
Qu      26123 E=     -403.7379575516 steps=  646 RMS= 0.72684E-03 Markov E=    -403.8374454     t=    98358.7
Qu      26124 E=     -396.6046857585 steps=  597 RMS= 0.98607E-03 Markov E=    -403.7379576     t=    98360.8
Qu      26125 E=     -403.7265942916 steps=  598 RMS= 0.93440E-03 Markov E=    -403.7379576     t=    98363.0
Qu      26126 E=     -403.8827458569 steps=  434 RMS= 0.96739E-03 Markov E=    -403.7265943     t=    98364.4
Qu      26127 E=     -393.6353200786 steps=  436 RMS= 0.94392E-03 Markov E=    -403.8827459     t=    98365.8
Qu      26128 E=     -401.1545025395 steps= 1049 RMS= 0.51999E-03 Markov E=    -403.8827459     t=    98370.4
Qu      26129 E=     -401.1265194984 steps=  612 RMS= 0.92645E-03 Markov E=    -401.1545025     t=    98372.7
Qu      26130 E=     -402.6253916161 steps=  680 RMS= 0.86371E-03 Markov E=    -401.1265195     t=    98375.3
Qu      26131 E=     -387.6232976662 steps=  724 RMS= 0.87228E-03 Markov E=    -402.6253916     t=    98378.1
Qu      26132 E=     -395.9300397518 steps=  699 RMS= 0.95781E-03 Markov E=    -402.6253916     t=    98380.8
Qu      26133 E=     -398.4085543910 steps=  737 RMS= 0.69486E-03 Markov E=    -402.6253916     t=    98383.7
Qu      26134 E=     -401.1767166802 steps=  540 RMS= 0.93350E-03 Markov E=    -402.6253916     t=    98385.5
Qu      26135 E=     -395.7671826509 steps=  775 RMS= 0.78149E-03 Markov E=    -401.1767167     t=    98388.6
WARNING - Quench   26136  did not converge
Qu      26136 E=  1456886.0513676880 steps=10000 RMS=  12.634     Markov E=    -401.1767167     t=    98442.2
Qu      26137 E=     -401.1767315393 steps=  491 RMS= 0.88682E-03 Markov E=    -401.1767167     t=    98443.8
Qu      26138 E=     -390.4693510677 steps=  673 RMS= 0.89591E-03 Markov E=    -401.1767315     t=    98446.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26139  did not converge
Qu      26139 E=   416497.9441172142 steps= 5935 RMS= 0.24314E-02 Markov E=    -401.1767315     t=    98478.9
Qu      26140 E=     -401.1544919270 steps=  487 RMS= 0.87411E-03 Markov E=    -401.1767315     t=    98480.5
Qu      26141 E=     -399.1906988882 steps=  367 RMS= 0.81147E-03 Markov E=    -401.1544919     t=    98481.5
Qu      26142 E=     -401.1544713609 steps=  400 RMS= 0.85586E-03 Markov E=    -401.1544919     t=    98482.7
Qu      26143 E=     -402.6803257475 steps=  486 RMS= 0.77118E-03 Markov E=    -401.1544714     t=    98484.3
Qu      26144 E=     -391.1131614488 steps=  509 RMS= 0.72029E-03 Markov E=    -402.6803257     t=    98486.1
Qu      26145 E=     -399.8392243481 steps=  404 RMS= 0.88185E-03 Markov E=    -402.6803257     t=    98487.3
Qu      26146 E=     -400.1802126282 steps=  672 RMS= 0.98895E-03 Markov E=    -402.6803257     t=    98489.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26147  did not converge
Qu      26147 E=   405326.2013368602 steps= 7941 RMS= 0.12052E-02 Markov E=    -402.6803257     t=    98532.4
Qu      26148 E=     -402.6803372608 steps=  474 RMS= 0.75009E-03 Markov E=    -402.6803257     t=    98534.0
Qu      26149 E=     -398.8811445042 steps=  746 RMS= 0.78385E-03 Markov E=    -402.6803373     t=    98536.9
Qu      26150 E=     -393.9736009238 steps=  699 RMS= 0.61930E-03 Markov E=    -402.6803373     t=    98539.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26151  did not converge
Qu      26151 E=   564379.1677201415 steps= 7842 RMS= 0.15768E-01 Markov E=    -402.6803373     t=    98582.8
Qu      26152 E=     -401.3718976781 steps=  480 RMS= 0.99726E-03 Markov E=    -402.6803373     t=    98584.4
Qu      26153 E=     -400.8283881664 steps=  633 RMS= 0.83390E-03 Markov E=    -401.3718977     t=    98586.8
Qu      26154 E=     -391.9463684728 steps=  696 RMS= 0.90363E-03 Markov E=    -400.8283882     t=    98589.4
Qu      26155 E=     -397.4779166937 steps=  818 RMS= 0.66859E-03 Markov E=    -400.8283882     t=    98592.8
Qu      26156 E=     -392.0189937825 steps=  958 RMS= 0.92419E-03 Markov E=    -400.8283882     t=    98596.8
Qu      26157 E=     -399.1634759127 steps=  832 RMS= 0.70154E-03 Markov E=    -400.8283882     t=    98600.3
Qu      26158 E=     -400.8284059381 steps=  498 RMS= 0.95287E-03 Markov E=    -400.8283882     t=    98602.0
Qu      26159 E=     -395.8056588131 steps=  557 RMS= 0.85024E-03 Markov E=    -400.8284059     t=    98604.0
Qu      26160 E=     -397.4616113602 steps=  624 RMS= 0.98518E-03 Markov E=    -400.8284059     t=    98606.3
Qu      26161 E=     -394.8524379566 steps=  797 RMS= 0.85474E-03 Markov E=    -400.8284059     t=    98609.4
Qu      26162 E=     -397.8881222407 steps=  630 RMS= 0.88463E-03 Markov E=    -400.8284059     t=    98611.8
Qu      26163 E=     -394.2211948286 steps=  670 RMS= 0.81136E-03 Markov E=    -400.8284059     t=    98614.3
Qu      26164 E=     -397.5049941888 steps=  425 RMS= 0.88052E-03 Markov E=    -400.8284059     t=    98615.6
Qu      26165 E=     -400.8283388511 steps=  455 RMS= 0.97050E-03 Markov E=    -400.8284059     t=    98617.0
Qu      26166 E=   426563.5221849091 steps= 6611 RMS= 0.81779E-03 Markov E=    -400.8283389     t=    98652.3
Qu      26167 E=     -390.1233849552 steps=  694 RMS= 0.90379E-03 Markov E=    -400.8283389     t=    98654.9
WARNING - Quench   26168  did not converge
Qu      26168 E=   912834.6350341120 steps=10000 RMS=  1.5510     Markov E=    -400.8283389     t=    98709.2
Qu      26169 E=     4019.3444622287 steps=  968 RMS= 0.75874E-03 Markov E=    -400.8283389     t=    98713.3
Qu      26170 E=     -397.7179195095 steps=  956 RMS= 0.92241E-03 Markov E=    -400.8283389     t=    98717.3
Qu      26171 E=     -397.5053623701 steps=  611 RMS= 0.88577E-03 Markov E=    -400.8283389     t=    98719.5
Qu      26172 E=     -394.5297428229 steps=  861 RMS= 0.98833E-03 Markov E=    -400.8283389     t=    98723.2
Qu      26173 E=     -397.6009305056 steps=  687 RMS= 0.78747E-03 Markov E=    -400.8283389     t=    98725.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26174  did not converge
Qu      26174 E=     -382.4199161853 steps=  995 RMS= 0.13868E-01 Markov E=    -397.6009305     t=    98730.2
Qu      26175 E=     -401.6127911032 steps=  700 RMS= 0.99101E-03 Markov E=    -397.6009305     t=    98733.0
Qu      26176 E=     -397.3069239505 steps=  623 RMS= 0.68461E-03 Markov E=    -401.6127911     t=    98735.3
Qu      26177 E=     -394.9109434423 steps=  824 RMS= 0.71784E-03 Markov E=    -401.6127911     t=    98738.6
Qu      26178 E=     -401.6124636158 steps=  676 RMS= 0.85563E-03 Markov E=    -401.6127911     t=    98741.2
Qu      26179 E=     -401.6122766410 steps=  559 RMS= 0.86667E-03 Markov E=    -401.6124636     t=    98743.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26180  did not converge
Qu      26180 E=     -390.4413093776 steps=  986 RMS= 0.25905E-01 Markov E=    -401.6122766     t=    98747.4
Qu      26181 E=     -397.5178203455 steps=  799 RMS= 0.99766E-03 Markov E=    -401.6122766     t=    98750.6
Qu      26182 E=     -393.4679597333 steps=  909 RMS= 0.88577E-03 Markov E=    -401.6122766     t=    98754.5
Qu      26183 E=     -401.6132791963 steps=  714 RMS= 0.93132E-03 Markov E=    -401.6122766     t=    98757.2
Qu      26184 E=     -400.9836596402 steps=  722 RMS= 0.98591E-03 Markov E=    -401.6132792     t=    98760.2
Qu      26185 E=     -390.7254920655 steps=  706 RMS= 0.59440E-03 Markov E=    -400.9836596     t=    98762.9
Qu      26186 E=     -383.8774853466 steps=  897 RMS= 0.89123E-03 Markov E=    -400.9836596     t=    98766.6
Qu      26187 E=     -386.8723912847 steps=  709 RMS= 0.87782E-03 Markov E=    -400.9836596     t=    98769.4
Qu      26188 E=     -383.2807806871 steps=  915 RMS= 0.99769E-03 Markov E=    -400.9836596     t=    98773.1
Qu      26189 E=     -389.6486518200 steps=  987 RMS= 0.88991E-03 Markov E=    -400.9836596     t=    98777.4
Qu      26190 E=     -394.9413901930 steps=  764 RMS= 0.91666E-03 Markov E=    -400.9836596     t=    98780.4
Qu      26191 E=     -397.1423946012 steps= 1018 RMS= 0.93013E-03 Markov E=    -400.9836596     t=    98784.9
Qu      26192 E=     -400.8162625629 steps=  425 RMS= 0.84407E-03 Markov E=    -400.9836596     t=    98786.2
Qu      26193 E=     -380.8008423542 steps=  534 RMS= 0.91716E-03 Markov E=    -400.8162626     t=    98787.9
Qu      26194 E=     -387.9448502718 steps=  694 RMS= 0.72078E-03 Markov E=    -400.8162626     t=    98790.6
Qu      26195 E=     -375.3767154467 steps=  942 RMS= 0.48014E-03 Markov E=    -400.8162626     t=    98794.3
Qu      26196 E=     -402.1701763752 steps=  433 RMS= 0.83148E-03 Markov E=    -400.8162626     t=    98795.7
Qu      26197 E=     -393.0940757675 steps=  511 RMS= 0.86982E-03 Markov E=    -402.1701764     t=    98797.4
Qu      26198 E=     -402.5154294830 steps=  751 RMS= 0.50732E-03 Markov E=    -402.1701764     t=    98800.4
Qu      26199 E=     -389.9066322607 steps=  585 RMS= 0.97634E-03 Markov E=    -402.5154295     t=    98802.5
Qu      26200 E=     -399.3270499815 steps=  501 RMS= 0.92954E-03 Markov E=    -402.5154295     t=    98804.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      26201 E=     -402.5958974021 steps=  514 RMS= 0.74947E-03 Markov E=    -402.5154295     t=    98806.0
Qu      26202 E=     -402.5958882044 steps=  472 RMS= 0.90534E-03 Markov E=    -402.5958974     t=    98807.6
Qu      26203 E=     -402.5958913300 steps=  589 RMS= 0.90989E-03 Markov E=    -402.5958882     t=    98809.7
Qu      26204 E=     -402.5958311652 steps=  598 RMS= 0.96027E-03 Markov E=    -402.5958913     t=    98811.9
Qu      26205 E=     -399.3444725786 steps=  819 RMS= 0.92968E-03 Markov E=    -402.5958312     t=    98815.3
Qu      26206 E=     -396.6768303446 steps=  777 RMS= 0.95003E-03 Markov E=    -402.5958312     t=    98818.5
Qu      26207 E=     -399.7907747237 steps=  771 RMS= 0.85990E-03 Markov E=    -402.5958312     t=    98821.5
Qu      26208 E=     -399.6143506901 steps=  443 RMS= 0.88883E-03 Markov E=    -399.7907747     t=    98822.9
Qu      26209 E=     -402.5958924948 steps=  476 RMS= 0.86425E-03 Markov E=    -399.6143507     t=    98824.4
Qu      26210 E=     -402.5958679955 steps=  513 RMS= 0.99040E-03 Markov E=    -402.5958925     t=    98826.1
Qu      26211 E=     2093.4999559308 steps=  725 RMS= 0.99560E-03 Markov E=    -402.5958680     t=    98829.0
Qu      26212 E=     -393.8686206004 steps=  628 RMS= 0.88201E-03 Markov E=    -402.5958680     t=    98831.3
Qu      26213 E=     -402.5958795821 steps=  841 RMS= 0.99392E-03 Markov E=    -402.5958680     t=    98834.8
Qu      26214 E=     -401.0919253994 steps=  386 RMS= 0.85657E-03 Markov E=    -402.5958796     t=    98835.9
Qu      26215 E=     -390.1898640082 steps=  892 RMS= 0.99563E-03 Markov E=    -402.5958796     t=    98839.6
Qu      26216 E=     -402.5971160238 steps=  683 RMS= 0.90561E-03 Markov E=    -402.5958796     t=    98842.2
Qu      26217 E=     -399.3443074022 steps=  715 RMS= 0.80674E-03 Markov E=    -402.5971160     t=    98845.1
Qu      26218 E=     -401.7000785993 steps=  703 RMS= 0.79205E-03 Markov E=    -402.5971160     t=    98847.8
Qu      26219 E=     -402.5957691900 steps=  743 RMS= 0.83000E-03 Markov E=    -402.5971160     t=    98850.7
Qu      26220 E=     -402.5958967568 steps=  554 RMS= 0.96656E-03 Markov E=    -402.5957692     t=    98852.7
Qu      26221 E=     -392.8111492167 steps=  504 RMS= 0.72475E-03 Markov E=    -402.5958968     t=    98854.3
Qu      26222 E=     -402.5959009888 steps=  465 RMS= 0.87835E-03 Markov E=    -402.5958968     t=    98855.8
WARNING - Quench   26223  did not converge
Qu      26223 E=   972723.8590619898 steps=10000 RMS=  1.0345     Markov E=    -402.5959010     t=    98909.2
Qu      26224 E=     -371.2623024126 steps= 1031 RMS= 0.90251E-03 Markov E=    -402.5959010     t=    98913.7
Qu      26225 E=     -395.4335997424 steps=  982 RMS= 0.88796E-03 Markov E=    -402.5959010     t=    98917.8
Qu      26226 E=     -395.9874552681 steps=  901 RMS= 0.87307E-03 Markov E=    -402.5959010     t=    98921.5
Qu      26227 E=     -398.5373226012 steps=  459 RMS= 0.91067E-03 Markov E=    -402.5959010     t=    98923.0
Qu      26228 E=     -382.1083862953 steps=  709 RMS= 0.99781E-03 Markov E=    -402.5959010     t=    98925.7
Qu      26229 E=     -402.5981242720 steps=  686 RMS= 0.80845E-03 Markov E=    -402.5959010     t=    98928.4
Qu      26230 E=     -402.5967283124 steps=  695 RMS= 0.70436E-03 Markov E=    -402.5981243     t=    98931.1
Qu      26231 E=     -401.0999175831 steps=  548 RMS= 0.89388E-03 Markov E=    -402.5967283     t=    98933.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26232  did not converge
Qu      26232 E=     -391.3277840559 steps=  989 RMS= 0.33020E-02 Markov E=    -402.5967283     t=    98937.4
Qu      26233 E=     -397.4761399456 steps=  628 RMS= 0.93326E-03 Markov E=    -402.5967283     t=    98939.8
Qu      26234 E=     -399.2556786082 steps=  748 RMS= 0.73824E-03 Markov E=    -402.5967283     t=    98942.7
Qu      26235 E=     -401.1130798474 steps=  528 RMS= 0.91236E-03 Markov E=    -402.5967283     t=    98944.5
Qu      26236 E=     -401.7000652573 steps=  630 RMS= 0.87362E-03 Markov E=    -402.5967283     t=    98946.9
Qu      26237 E=     -390.1300307318 steps=  865 RMS= 0.97095E-03 Markov E=    -401.7000653     t=    98950.4
Qu      26238 E=     -398.0656112501 steps=  650 RMS= 0.75675E-03 Markov E=    -401.7000653     t=    98952.9
Qu      26239 E=     -401.7083041699 steps=  737 RMS= 0.98420E-03 Markov E=    -401.7000653     t=    98955.8
Qu      26240 E=     -400.1827367468 steps=  472 RMS= 0.86783E-03 Markov E=    -401.7083042     t=    98957.3
Qu      26241 E=     -387.5751535299 steps=  763 RMS= 0.95674E-03 Markov E=    -400.1827367     t=    98960.4
Qu      26242 E=     -399.7799795137 steps=  566 RMS= 0.94770E-03 Markov E=    -400.1827367     t=    98962.5
Qu      26243 E=     -398.1377755269 steps=  737 RMS= 0.89394E-03 Markov E=    -399.7799795     t=    98965.5
Qu      26244 E=     -390.1179036410 steps=  666 RMS= 0.97870E-03 Markov E=    -399.7799795     t=    98968.0
Qu      26245 E=     -400.1827211727 steps=  706 RMS= 0.95403E-03 Markov E=    -399.7799795     t=    98970.8
Qu      26246 E=     -401.0925235128 steps=  834 RMS= 0.66038E-03 Markov E=    -400.1827212     t=    98974.4
Qu      26247 E=     -401.0911790593 steps=  704 RMS= 0.96252E-03 Markov E=    -401.0925235     t=    98977.2
Qu      26248 E=     -402.5958151551 steps=  643 RMS= 0.82952E-03 Markov E=    -401.0911791     t=    98979.7
Qu      26249 E=     -394.9162742375 steps=  824 RMS= 0.91567E-03 Markov E=    -402.5958152     t=    98983.0
Qu      26250 E=     -396.8968745289 steps=  568 RMS= 0.95779E-03 Markov E=    -402.5958152     t=    98985.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      26251 E=     -390.3128035906 steps=  691 RMS= 0.83218E-03 Markov E=    -402.5958152     t=    98987.6
Qu      26252 E=     -400.1771267018 steps=  762 RMS= 0.94459E-03 Markov E=    -402.5958152     t=    98990.7
Qu      26253 E=     -399.8420978141 steps=  768 RMS= 0.80770E-03 Markov E=    -400.1771267     t=    98993.7
Qu      26254 E=     -399.8411391468 steps=  483 RMS= 0.99010E-03 Markov E=    -399.8420978     t=    98995.3
Qu      26255 E=     -390.5198946280 steps=  892 RMS= 0.97819E-03 Markov E=    -399.8411391     t=    98999.0
Qu      26256 E=     -387.7376994231 steps= 1272 RMS= 0.90276E-03 Markov E=    -399.8411391     t=    99004.9
Qu      26257 E=     -387.3260589003 steps=  686 RMS= 0.74607E-03 Markov E=    -399.8411391     t=    99007.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26258  did not converge
Qu      26258 E=     5548.3686250120 steps=   87 RMS=  17351.     Markov E=    -399.8411391     t=    99008.3
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      26259 E=     -391.9221958860 steps=  576 RMS= 0.97869E-03 Markov E=    -399.8411391     t=    99010.3
Qu      26260 E=     -395.8427161507 steps=  673 RMS= 0.70011E-03 Markov E=    -399.8411391     t=    99012.9
WARNING - Quench   26261  did not converge
Qu      26261 E=  1264810.5466394860 steps=10000 RMS=  1.8144     Markov E=    -399.8411391     t=    99068.3
Qu      26262 E=     -399.8411333080 steps=  634 RMS= 0.78499E-03 Markov E=    -399.8411391     t=    99070.8
Qu      26263 E=     -380.6128907563 steps=  498 RMS= 0.97478E-03 Markov E=    -399.8411333     t=    99072.6
Qu      26264 E=     -398.1695807491 steps=  888 RMS= 0.87935E-03 Markov E=    -399.8411333     t=    99076.2
Qu      26265 E=     -393.5001100908 steps=  766 RMS= 0.74380E-03 Markov E=    -398.1695807     t=    99079.3
Qu      26266 E=     -397.4965576132 steps=  915 RMS= 0.41910E-03 Markov E=    -398.1695807     t=    99083.3
Qu      26267 E=     -375.9829267427 steps=  498 RMS= 0.95768E-03 Markov E=    -397.4965576     t=    99084.9
Qu      26268 E=     2110.3459026087 steps=  613 RMS= 0.69409E-03 Markov E=    -397.4965576     t=    99087.2
Qu      26269 E=     -382.4724546094 steps=  913 RMS= 0.94699E-03 Markov E=    -397.4965576     t=    99090.9
Qu      26270 E=     -397.5874529104 steps=  567 RMS= 0.93163E-03 Markov E=    -397.4965576     t=    99093.0
Qu      26271 E=     -386.0356683079 steps=  765 RMS= 0.69211E-03 Markov E=    -397.5874529     t=    99096.0
Qu      26272 E=     -383.1256338573 steps=  928 RMS= 0.74021E-03 Markov E=    -397.5874529     t=    99100.0
Qu      26273 E=     -390.6331775785 steps= 1036 RMS= 0.57010E-03 Markov E=    -397.5874529     t=    99104.5
Qu      26274 E=     -397.5875190918 steps=  723 RMS= 0.98614E-03 Markov E=    -397.5874529     t=    99107.4
WARNING - Quench   26275  did not converge
Qu      26275 E=   390872.2812495370 steps=10000 RMS= 0.17708     Markov E=    -397.5875191     t=    99162.0
Qu      26276 E=     -386.1353018020 steps=  739 RMS= 0.90406E-03 Markov E=    -397.5875191     t=    99164.8
Qu      26277 E=     -389.8416819183 steps=  895 RMS= 0.70612E-03 Markov E=    -397.5875191     t=    99168.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26278  did not converge
Qu      26278 E=   431713.7396696102 steps= 9454 RMS= 0.15314E-02 Markov E=    -397.5875191     t=    99220.7
Qu      26279 E=     -389.4334713022 steps=  734 RMS= 0.87160E-03 Markov E=    -397.5875191     t=    99223.7
Qu      26280 E=     -397.5873153970 steps=  438 RMS= 0.86042E-03 Markov E=    -397.5875191     t=    99225.1
WARNING - Quench   26281  did not converge
Qu      26281 E=   600943.6357683252 steps=10000 RMS=  3.4226     Markov E=    -397.5873154     t=    99281.8
Qu      26282 E=     -398.8946172910 steps=  553 RMS= 0.98571E-03 Markov E=    -397.5873154     t=    99283.8
Qu      26283 E=     -400.3574160514 steps=  672 RMS= 0.95283E-03 Markov E=    -398.8946173     t=    99286.5
Qu      26284 E=     -399.1180786831 steps=  663 RMS= 0.94003E-03 Markov E=    -400.3574161     t=    99289.2
Qu      26285 E=     -399.8411253676 steps=  490 RMS= 0.79536E-03 Markov E=    -400.3574161     t=    99290.8
Qu      26286 E=     -392.7449639711 steps=  784 RMS= 0.86971E-03 Markov E=    -399.8411254     t=    99294.1
Qu      26287 E=     -387.6449903901 steps=  840 RMS= 0.97517E-03 Markov E=    -399.8411254     t=    99297.6
Qu      26288 E=     -400.3575143654 steps=  685 RMS= 0.69041E-03 Markov E=    -399.8411254     t=    99300.3
Qu      26289 E=     -399.4211271085 steps=  847 RMS= 0.85087E-03 Markov E=    -400.3575144     t=    99304.1
Qu      26290 E=     -394.1178492387 steps=  484 RMS= 0.99338E-03 Markov E=    -399.4211271     t=    99305.7
WARNING - Quench   26291  did not converge
Qu      26291 E=  1755518.2732315110 steps=10000 RMS=  4.6600     Markov E=    -399.4211271     t=    99361.8
Qu      26292 E=     -391.4393189291 steps=  625 RMS= 0.73415E-03 Markov E=    -399.4211271     t=    99364.2
Qu      26293 E=     -395.0337120977 steps=  754 RMS= 0.76749E-03 Markov E=    -399.4211271     t=    99367.1
Qu      26294 E=     -401.5581267253 steps=  796 RMS= 0.98478E-03 Markov E=    -399.4211271     t=    99370.5
Qu      26295 E=     -390.4134416633 steps=  632 RMS= 0.91590E-03 Markov E=    -401.5581267     t=    99372.8
Qu      26296 E=     -400.4269823522 steps=  535 RMS= 0.75699E-03 Markov E=    -401.5581267     t=    99374.7
Qu      26297 E=     -401.5581291290 steps=  495 RMS= 0.94086E-03 Markov E=    -401.5581267     t=    99376.4
Qu      26298 E=     -401.5579025534 steps=  469 RMS= 0.84699E-03 Markov E=    -401.5581291     t=    99377.9
Qu      26299 E=     -399.8410555118 steps=  681 RMS= 0.94473E-03 Markov E=    -401.5579026     t=    99380.5
Qu      26300 E=     -395.4571977247 steps=  548 RMS= 0.95307E-03 Markov E=    -399.8410555     t=    99382.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      26301 E=     2087.9060063882 steps=  617 RMS= 0.90691E-03 Markov E=    -399.8410555     t=    99385.0
Qu      26302 E=     -400.3327893280 steps=  697 RMS= 0.97699E-03 Markov E=    -399.8410555     t=    99387.8
Qu      26303 E=     -394.2785758062 steps=  638 RMS= 0.93428E-03 Markov E=    -400.3327893     t=    99390.3
Qu      26304 E=     -395.8429624726 steps=  617 RMS= 0.91146E-03 Markov E=    -400.3327893     t=    99392.7
Qu      26305 E=     -396.7884167366 steps=  687 RMS= 0.94885E-03 Markov E=    -400.3327893     t=    99395.5
Qu      26306 E=     -394.7016258518 steps=  750 RMS= 0.93062E-03 Markov E=    -400.3327893     t=    99398.6
Qu      26307 E=     3266.8756005906 steps=  747 RMS= 0.87104E-03 Markov E=    -400.3327893     t=    99401.8
Qu      26308 E=     -396.4535381719 steps=  473 RMS= 0.92434E-03 Markov E=    -400.3327893     t=    99403.4
Qu      26309 E=     -388.4411030821 steps=  730 RMS= 0.80357E-03 Markov E=    -400.3327893     t=    99406.3
Qu      26310 E=     -399.4211648843 steps=  938 RMS= 0.87755E-03 Markov E=    -400.3327893     t=    99410.5
Qu      26311 E=     -395.4173485412 steps=  772 RMS= 0.61201E-03 Markov E=    -399.4211649     t=    99413.7
Qu      26312 E=     -399.4210465991 steps=  404 RMS= 0.99917E-03 Markov E=    -399.4211649     t=    99414.9
Qu      26313 E=     -388.9448262910 steps= 1220 RMS= 0.66104E-03 Markov E=    -399.4210466     t=    99420.7
Qu      26314 E=     3273.3795301189 steps=  945 RMS= 0.56705E-03 Markov E=    -399.4210466     t=    99424.8
Qu      26315 E=     -399.5556568865 steps=  850 RMS= 0.39554E-03 Markov E=    -399.4210466     t=    99428.5
Qu      26316 E=     -391.7022412602 steps=  701 RMS= 0.99849E-03 Markov E=    -399.5556569     t=    99431.3
Qu      26317 E=     -386.5129533124 steps=  643 RMS= 0.90092E-03 Markov E=    -399.5556569     t=    99433.7
Qu      26318 E=     -399.5607667983 steps=  490 RMS= 0.87756E-03 Markov E=    -399.5556569     t=    99435.4
Qu      26319 E=     -399.4902036829 steps=  595 RMS= 0.75340E-03 Markov E=    -399.5607668     t=    99437.6
Qu      26320 E=     -399.4903360328 steps=  608 RMS= 0.95440E-03 Markov E=    -399.4902037     t=    99440.0
Qu      26321 E=     3326.6236804585 steps=  967 RMS= 0.69679E-03 Markov E=    -399.4903360     t=    99444.1
Qu      26322 E=     -399.4901574438 steps=  557 RMS= 0.99449E-03 Markov E=    -399.4903360     t=    99446.1
Qu      26323 E=     -395.7806521285 steps=  536 RMS= 0.83898E-03 Markov E=    -399.4901574     t=    99448.0
Qu      26324 E=     -389.7547856319 steps=  900 RMS= 0.94197E-03 Markov E=    -399.4901574     t=    99451.9
Qu      26325 E=     -390.8251920435 steps=  696 RMS= 0.86875E-03 Markov E=    -399.4901574     t=    99454.8
Qu      26326 E=     -375.4660157006 steps=  525 RMS= 0.95195E-03 Markov E=    -399.4901574     t=    99456.4
Qu      26327 E=     -400.6402165507 steps=  829 RMS= 0.96641E-03 Markov E=    -399.4901574     t=    99459.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26328  did not converge
Qu      26328 E=     3280.0899975746 steps=  995 RMS= 0.39164E-01 Markov E=    -400.6402166     t=    99464.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26329  did not converge
Qu      26329 E=  1046506.0936801930 steps= 8908 RMS= 0.14521E-01 Markov E=    -400.6402166     t=    99511.9
WARNING - Quench   26330  did not converge
Qu      26330 E=  1555046.2441152870 steps=10000 RMS= 0.59899     Markov E=    -400.6402166     t=    99566.3
Qu      26331 E=     -400.6737649218 steps=  500 RMS= 0.98612E-03 Markov E=    -400.6402166     t=    99568.0
Qu      26332 E=     -391.6781612663 steps=  484 RMS= 0.82092E-03 Markov E=    -400.6737649     t=    99569.6
Qu      26333 E=     -397.4859910877 steps=  722 RMS= 0.85456E-03 Markov E=    -400.6737649     t=    99572.6
Qu      26334 E=     -385.6449890336 steps=  719 RMS= 0.88757E-03 Markov E=    -400.6737649     t=    99575.5
Qu      26335 E=     -400.6738543526 steps=  662 RMS= 0.87446E-03 Markov E=    -400.6737649     t=    99578.1
Qu      26336 E=     -379.9068781796 steps=  728 RMS= 0.67967E-03 Markov E=    -400.6738544     t=    99580.9
Qu      26337 E=     -378.9096954369 steps=  787 RMS= 0.48216E-03 Markov E=    -400.6738544     t=    99584.1
Qu      26338 E=     -397.7235190778 steps=  905 RMS= 0.68536E-03 Markov E=    -400.6738544     t=    99588.0
WARNING - Quench   26339  did not converge
Qu      26339 E=   970205.3955042239 steps=10000 RMS= 0.54437E-01 Markov E=    -400.6738544     t=    99644.9
Qu      26340 E=     -397.3292641183 steps=  652 RMS= 0.99985E-03 Markov E=    -400.6738544     t=    99647.4
Qu      26341 E=     -398.7082327549 steps=  956 RMS= 0.92921E-03 Markov E=    -400.6738544     t=    99651.5
Qu      26342 E=     3323.6610140666 steps= 1376 RMS= 0.85806E-03 Markov E=    -400.6738544     t=    99658.1
Qu      26343 E=     -394.6165846502 steps=  756 RMS= 0.97799E-03 Markov E=    -400.6738544     t=    99661.1
Qu      26344 E=     -386.9500973403 steps=  890 RMS= 0.68832E-03 Markov E=    -400.6738544     t=    99665.0
WARNING - Quench   26345  did not converge
Qu      26345 E=  1007566.9854696530 steps=10000 RMS=  8.0977     Markov E=    -400.6738544     t=    99720.7
Qu      26346 E=     -381.5612929508 steps=  827 RMS= 0.68263E-03 Markov E=    -400.6738544     t=    99724.0
Qu      26347 E=     -385.6855286111 steps=  847 RMS= 0.89675E-03 Markov E=    -400.6738544     t=    99727.4
Qu      26348 E=     -400.6738596283 steps=  527 RMS= 0.85139E-03 Markov E=    -400.6738544     t=    99729.2
Qu      26349 E=     -383.3619212704 steps=  979 RMS= 0.83882E-03 Markov E=    -400.6738596     t=    99733.5
Qu      26350 E=     -396.7003427183 steps=  845 RMS= 0.87081E-03 Markov E=    -400.6738596     t=    99737.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      26351 E=     -397.3292102253 steps=  593 RMS= 0.88957E-03 Markov E=    -400.6738596     t=    99739.5
Qu      26352 E=     -394.0391727809 steps=  754 RMS= 0.99617E-03 Markov E=    -400.6738596     t=    99742.6
Qu      26353 E=     -400.6737483192 steps=  625 RMS= 0.98830E-03 Markov E=    -400.6738596     t=    99745.0
Qu      26354 E=     -400.6738613223 steps=  495 RMS= 0.63922E-03 Markov E=    -400.6737483     t=    99746.8
Qu      26355 E=     -396.2812526263 steps=  634 RMS= 0.97626E-03 Markov E=    -400.6738613     t=    99749.2
Qu      26356 E=     -400.6738560670 steps=  543 RMS= 0.65370E-03 Markov E=    -400.6738613     t=    99751.2
Qu      26357 E=     -394.1384692382 steps=  895 RMS= 0.91180E-03 Markov E=    -400.6738561     t=    99755.2
Qu      26358 E=     -390.1676780418 steps=  893 RMS= 0.98716E-03 Markov E=    -400.6738561     t=    99759.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26359  did not converge
Qu      26359 E=     -397.8492232305 steps=  993 RMS= 0.42447E-02 Markov E=    -400.6738561     t=    99763.8
Qu      26360 E=     -394.6578480843 steps=  821 RMS= 0.78205E-03 Markov E=    -400.6738561     t=    99767.2
Qu      26361 E=     -387.0282656778 steps=  763 RMS= 0.89569E-03 Markov E=    -400.6738561     t=    99770.4
Qu      26362 E=     3284.5995791466 steps=  908 RMS= 0.92261E-03 Markov E=    -400.6738561     t=    99774.3
Qu      26363 E=     -387.2348253559 steps=  708 RMS= 0.74347E-03 Markov E=    -400.6738561     t=    99777.2
Qu      26364 E=     -400.6738504592 steps=  491 RMS= 0.84928E-03 Markov E=    -400.6738561     t=    99778.9
Qu      26365 E=     -400.6740246578 steps=  787 RMS= 0.82678E-03 Markov E=    -400.6738505     t=    99782.2
Qu      26366 E=     -400.6738358499 steps=  483 RMS= 0.90086E-03 Markov E=    -400.6740247     t=    99783.9
Qu      26367 E=     -400.6057632485 steps=  756 RMS= 0.59948E-03 Markov E=    -400.6738358     t=    99786.9
Qu      26368 E=     -400.7286772010 steps=  817 RMS= 0.88714E-03 Markov E=    -400.6057632     t=    99790.2
Qu      26369 E=     -400.4386819723 steps=  680 RMS= 0.88579E-03 Markov E=    -400.7286772     t=    99792.9
Qu      26370 E=     -400.6738386268 steps=  641 RMS= 0.85746E-03 Markov E=    -400.4386820     t=    99795.4
Qu      26371 E=     -400.6737750473 steps=  800 RMS= 0.84986E-03 Markov E=    -400.6738386     t=    99798.7
Qu      26372 E=     -394.9462265853 steps= 1719 RMS= 0.94449E-03 Markov E=    -400.6737750     t=    99806.8
Qu      26373 E=     -400.6738596684 steps=  469 RMS= 0.65142E-03 Markov E=    -400.6737750     t=    99808.3
Qu      26374 E=     -385.6429080699 steps=  700 RMS= 0.98881E-03 Markov E=    -400.6738597     t=    99810.9
Qu      26375 E=     -399.4901744768 steps=  555 RMS= 0.82753E-03 Markov E=    -400.6738597     t=    99812.9
Qu      26376 E=   159992.7944023086 steps= 5147 RMS= 0.60074E-03 Markov E=    -400.6738597     t=    99841.5
Qu      26377 E=     -400.6738123738 steps=  425 RMS= 0.89357E-03 Markov E=    -400.6738597     t=    99842.8
Qu      26378 E=     -400.6736688911 steps= 1186 RMS= 0.99597E-03 Markov E=    -400.6738124     t=    99848.4
Qu      26379 E=     -397.3290752620 steps=  637 RMS= 0.97463E-03 Markov E=    -400.6736689     t=    99850.8
Qu      26380 E=     -391.8754856258 steps=  761 RMS= 0.93322E-03 Markov E=    -400.6736689     t=    99853.9
Qu      26381 E=     -388.2415003285 steps=  770 RMS= 0.65217E-03 Markov E=    -400.6736689     t=    99857.0
Qu      26382 E=     2978.6525540033 steps=  779 RMS= 0.62444E-03 Markov E=    -400.6736689     t=    99860.2
Qu      26383 E=     -400.6737979530 steps=  670 RMS= 0.68408E-03 Markov E=    -400.6736689     t=    99862.9
Qu      26384 E=     -396.2812575685 steps=  737 RMS= 0.82634E-03 Markov E=    -400.6737980     t=    99866.0
Qu      26385 E=     -372.2380585485 steps=  838 RMS= 0.74370E-03 Markov E=    -400.6737980     t=    99869.5
Qu      26386 E=     -400.6737348069 steps=  680 RMS= 0.87798E-03 Markov E=    -400.6737980     t=    99872.2
Qu      26387 E=     -400.6738368580 steps=  481 RMS= 0.82544E-03 Markov E=    -400.6737348     t=    99873.9
WARNING - Quench   26388  did not converge
Qu      26388 E=  1263376.1077457930 steps=10000 RMS=  2.4488     Markov E=    -400.6738369     t=    99928.7
Qu      26389 E=     -391.3538238159 steps=  599 RMS= 0.90012E-03 Markov E=    -400.6738369     t=    99930.9
Qu      26390 E=     -368.3402322171 steps=  852 RMS= 0.98355E-03 Markov E=    -400.6738369     t=    99934.5
Qu      26391 E=     -385.5581230028 steps=  747 RMS= 0.91123E-03 Markov E=    -400.6738369     t=    99937.4
Qu      26392 E=     -387.6329667398 steps=  639 RMS= 0.73906E-03 Markov E=    -400.6738369     t=    99939.8
Qu      26393 E=     -400.6737587356 steps=  631 RMS= 0.91522E-03 Markov E=    -400.6738369     t=    99942.3
Qu      26394 E=     -400.6738095541 steps=  755 RMS= 0.71304E-03 Markov E=    -400.6737587     t=    99945.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26395  did not converge
Qu      26395 E=   416613.7839889444 steps= 7274 RMS= 0.34181E-02 Markov E=    -400.6738096     t=    99984.9
WARNING - Quench   26396  did not converge
Qu      26396 E=  1459940.9082108770 steps=10000 RMS= 0.38733     Markov E=    -400.6738096     t=   100040.6
Qu      26397 E=     -395.9814001230 steps=  652 RMS= 0.97709E-03 Markov E=    -400.6738096     t=   100043.2
Qu      26398 E=     -398.4887490721 steps=  773 RMS= 0.74140E-03 Markov E=    -400.6738096     t=   100046.4
Qu      26399 E=     -400.6734940094 steps=  406 RMS= 0.97720E-03 Markov E=    -400.6738096     t=   100047.6
Qu      26400 E=     -386.1572116186 steps=  795 RMS= 0.99156E-03 Markov E=    -400.6734940     t=   100050.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      26401 E=     -399.8171789410 steps=  463 RMS= 0.93688E-03 Markov E=    -400.6734940     t=   100052.5
Qu      26402 E=     -388.6740579605 steps=  877 RMS= 0.80205E-03 Markov E=    -399.8171789     t=   100056.3
Qu      26403 E=     -391.8140054026 steps=  666 RMS= 0.89701E-03 Markov E=    -399.8171789     t=   100058.8
Qu      26404 E=     -399.5606218324 steps=  509 RMS= 0.94451E-03 Markov E=    -399.8171789     t=   100060.6
Qu      26405 E=     -399.4900911230 steps=  467 RMS= 0.88376E-03 Markov E=    -399.8171789     t=   100062.2
Qu      26406 E=     -387.6277091997 steps=  545 RMS= 0.86260E-03 Markov E=    -399.4900911     t=   100064.1
Qu      26407 E=     -398.0010310129 steps=  844 RMS= 0.85383E-03 Markov E=    -399.4900911     t=   100067.6
Qu      26408 E=     -398.2743854987 steps=  606 RMS= 0.98715E-03 Markov E=    -398.0010310     t=   100070.0
Qu      26409 E=     -399.5610381870 steps=  880 RMS= 0.83540E-03 Markov E=    -398.2743855     t=   100073.9
Qu      26410 E=     -398.7430019407 steps=  729 RMS= 0.78063E-03 Markov E=    -399.5610382     t=   100076.9
Qu      26411 E=     -398.7426468897 steps=  408 RMS= 0.95014E-03 Markov E=    -398.7430019     t=   100078.2
Qu      26412 E=     -398.7429217014 steps=  573 RMS= 0.84854E-03 Markov E=    -398.7426469     t=   100080.3
Qu      26413 E=     -378.6250396829 steps=  816 RMS= 0.79589E-03 Markov E=    -398.7429217     t=   100083.7
WARNING - Quench   26414  did not converge
Qu      26414 E=  1757295.9238651550 steps=10000 RMS=  8.4767     Markov E=    -398.7429217     t=   100137.7
Qu      26415 E=     -398.7429191535 steps=  462 RMS= 0.96330E-03 Markov E=    -398.7429217     t=   100139.2
Qu      26416 E=     -386.5839922615 steps=  770 RMS= 0.77394E-03 Markov E=    -398.7429192     t=   100142.3
Qu      26417 E=     -387.8010591767 steps=  650 RMS= 0.96585E-03 Markov E=    -398.7429192     t=   100144.8
Qu      26418 E=     -391.8753513793 steps=  647 RMS= 0.84033E-03 Markov E=    -398.7429192     t=   100147.2
Qu      26419 E=     -376.9923204398 steps= 1400 RMS= 0.69704E-03 Markov E=    -398.7429192     t=   100153.8
Qu      26420 E=     -398.1503170593 steps=  551 RMS= 0.83785E-03 Markov E=    -398.7429192     t=   100155.7
Qu      26421 E=     -394.7228774593 steps=  749 RMS= 0.90777E-03 Markov E=    -398.1503171     t=   100158.9
Qu      26422 E=     -391.8008730864 steps=  662 RMS= 0.86886E-03 Markov E=    -398.1503171     t=   100161.4
Qu      26423 E=     -398.1502676498 steps=  619 RMS= 0.96869E-03 Markov E=    -398.1503171     t=   100163.9
Qu      26424 E=     -398.1502947651 steps=  579 RMS= 0.82175E-03 Markov E=    -398.1502676     t=   100166.0
Qu      26425 E=     -398.1515536786 steps=  706 RMS= 0.98144E-03 Markov E=    -398.1502948     t=   100168.8
Qu      26426 E=     -394.5051589927 steps=  595 RMS= 0.84564E-03 Markov E=    -398.1515537     t=   100171.0
Qu      26427 E=     -401.4297945671 steps=  634 RMS= 0.95438E-03 Markov E=    -398.1515537     t=   100173.4
Qu      26428 E=     -403.2719964143 steps=  686 RMS= 0.98943E-03 Markov E=    -401.4297946     t=   100176.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26429  did not converge
Qu      26429 E=     -395.6898312119 steps=  981 RMS= 0.18159     Markov E=    -403.2719964     t=   100180.6
Qu      26430 E=     -387.0549535873 steps=  551 RMS= 0.97724E-03 Markov E=    -403.2719964     t=   100182.5
Qu      26431 E=     -397.5840859289 steps=  790 RMS= 0.73512E-03 Markov E=    -403.2719964     t=   100185.8
Qu      26432 E=     -404.1684402899 steps=  481 RMS= 0.78120E-03 Markov E=    -403.2719964     t=   100187.4
Qu      26433 E=     -393.1794973177 steps=  491 RMS= 0.81736E-03 Markov E=    -404.1684403     t=   100189.1
Qu      26434 E=     -396.2640838705 steps=  718 RMS= 0.89511E-03 Markov E=    -404.1684403     t=   100192.0
Qu      26435 E=     -398.7046517117 steps=  590 RMS= 0.73458E-03 Markov E=    -404.1684403     t=   100194.3
Qu      26436 E=     -389.2414895437 steps=  621 RMS= 0.82822E-03 Markov E=    -404.1684403     t=   100196.7
Qu      26437 E=     -395.2450904797 steps=  920 RMS= 0.89581E-03 Markov E=    -404.1684403     t=   100200.6
Qu      26438 E=     -391.5237981641 steps=  633 RMS= 0.98190E-03 Markov E=    -404.1684403     t=   100203.1
Qu      26439 E=     -402.1911708717 steps=  716 RMS= 0.92321E-03 Markov E=    -404.1684403     t=   100206.0
Qu      26440 E=     -397.8037463791 steps=  895 RMS= 0.97599E-03 Markov E=    -402.1911709     t=   100209.9
Qu      26441 E=     -397.5262747903 steps=  828 RMS= 0.93902E-03 Markov E=    -402.1911709     t=   100213.5
Qu      26442 E=     -379.0421569712 steps=  539 RMS= 0.97060E-03 Markov E=    -402.1911709     t=   100215.3
Qu      26443 E=     -394.0158710102 steps=  568 RMS= 0.87829E-03 Markov E=    -402.1911709     t=   100217.4
Qu      26444 E=     -390.3832836713 steps=  654 RMS= 0.87369E-03 Markov E=    -402.1911709     t=   100220.0
Qu      26445 E=     -392.5459514234 steps=  526 RMS= 0.58631E-03 Markov E=    -402.1911709     t=   100221.8
Qu      26446 E=     -401.6198207740 steps=  523 RMS= 0.81484E-03 Markov E=    -402.1911709     t=   100223.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26447  did not converge
Qu      26447 E=     -394.3645538897 steps=  994 RMS=  65.958     Markov E=    -401.6198208     t=   100228.1
Qu      26448 E=     3275.1813470102 steps=  894 RMS= 0.72641E-03 Markov E=    -401.6198208     t=   100232.1
Qu      26449 E=     -377.9526091101 steps=  914 RMS= 0.68618E-03 Markov E=    -401.6198208     t=   100236.1
Qu      26450 E=     -402.0791335122 steps=  585 RMS= 0.98905E-03 Markov E=    -401.6198208     t=   100238.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      26451 E=   149206.9281758050 steps= 4531 RMS= 0.91613E-03 Markov E=    -402.0791335     t=   100262.6
Qu      26452 E=     -397.2362350210 steps=  473 RMS= 0.94785E-03 Markov E=    -402.0791335     t=   100264.2
Qu      26453 E=     -391.1912677749 steps=  733 RMS= 0.72962E-03 Markov E=    -402.0791335     t=   100267.2
Qu      26454 E=     -396.7270060334 steps=  868 RMS= 0.95672E-03 Markov E=    -402.0791335     t=   100271.0
Qu      26455 E=     -395.1471002732 steps=  722 RMS= 0.95600E-03 Markov E=    -396.7270060     t=   100274.0
Qu      26456 E=     -396.7270306510 steps=  556 RMS= 0.86688E-03 Markov E=    -396.7270060     t=   100276.0
Qu      26457 E=     -397.5465864274 steps=  987 RMS= 0.97726E-03 Markov E=    -396.7270307     t=   100280.4
Qu      26458 E=     -395.1625980898 steps=  633 RMS= 0.98657E-03 Markov E=    -397.5465864     t=   100282.9
WARNING - Quench   26459  did not converge
Qu      26459 E=  1442195.4160751380 steps=10000 RMS=  3.0331     Markov E=    -397.5465864     t=   100339.1
Qu      26460 E=     -394.7663600355 steps=  702 RMS= 0.80901E-03 Markov E=    -397.5465864     t=   100341.9
Qu      26461 E=     -370.9494235289 steps=  745 RMS= 0.58436E-03 Markov E=    -394.7663600     t=   100344.8
Qu      26462 E=     -394.7535447251 steps=  655 RMS= 0.90194E-03 Markov E=    -394.7663600     t=   100347.3
Qu      26463 E=     -395.8225898518 steps=  503 RMS= 0.96783E-03 Markov E=    -394.7535447     t=   100349.0
Qu      26464 E=     -379.9472768303 steps=  845 RMS= 0.82808E-03 Markov E=    -395.8225899     t=   100352.5
Qu      26465 E=     -387.3453843542 steps=  510 RMS= 0.97079E-03 Markov E=    -395.8225899     t=   100354.2
Qu      26466 E=     -388.2008615540 steps=  747 RMS= 0.90040E-03 Markov E=    -395.8225899     t=   100357.1
Qu      26467 E=     -392.2398830268 steps=  661 RMS= 0.93683E-03 Markov E=    -395.8225899     t=   100359.6
Qu      26468 E=     -387.9302057977 steps=  605 RMS= 0.75897E-03 Markov E=    -395.8225899     t=   100361.9
Qu      26469 E=     -390.6847503241 steps=  629 RMS= 0.89294E-03 Markov E=    -395.8225899     t=   100364.3
Qu      26470 E=     -388.5333567792 steps=  783 RMS= 0.96405E-03 Markov E=    -395.8225899     t=   100367.5
Qu      26471 E=     -389.8219997094 steps=  551 RMS= 0.91236E-03 Markov E=    -395.8225899     t=   100369.4
Qu      26472 E=     -388.6617574047 steps=  634 RMS= 0.83134E-03 Markov E=    -395.8225899     t=   100371.8
Qu      26473 E=     -382.6407852181 steps=  663 RMS= 0.84688E-03 Markov E=    -395.8225899     t=   100374.3
Qu      26474 E=     -395.3698176529 steps=  809 RMS= 0.71962E-03 Markov E=    -395.8225899     t=   100377.7
Qu      26475 E=     -392.0220663451 steps=  924 RMS= 0.95203E-03 Markov E=    -395.3698177     t=   100381.7
Qu      26476 E=     -393.7847407440 steps=  856 RMS= 0.83468E-03 Markov E=    -395.3698177     t=   100385.2
Qu      26477 E=     -402.1419900630 steps=  721 RMS= 0.89313E-03 Markov E=    -393.7847407     t=   100388.2
Qu      26478 E=     -403.7891895543 steps=  443 RMS= 0.97433E-03 Markov E=    -402.1419901     t=   100389.6
Qu      26479 E=     -398.9673569665 steps=  765 RMS= 0.96611E-03 Markov E=    -403.7891896     t=   100392.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26480  did not converge
Qu      26480 E=     -382.4398439365 steps=  982 RMS= 0.10349     Markov E=    -403.7891896     t=   100397.1
Qu      26481 E=     -404.1735538305 steps=  629 RMS= 0.98804E-03 Markov E=    -403.7891896     t=   100399.6
Qu      26482 E=     4914.4380999165 steps=  467 RMS= 0.99874E-03 Markov E=    -404.1735538     t=   100401.1
Qu      26483 E=     -381.9609316131 steps= 1227 RMS= 0.99485E-03 Markov E=    -404.1735538     t=   100406.6
Qu      26484 E=     -402.0234420877 steps=  684 RMS= 0.63620E-03 Markov E=    -404.1735538     t=   100409.3
Qu      26485 E=     -392.9830240368 steps=  623 RMS= 0.90834E-03 Markov E=    -404.1735538     t=   100411.7
Qu      26486 E=     -400.5356070230 steps=  580 RMS= 0.83884E-03 Markov E=    -404.1735538     t=   100413.8
Qu      26487 E=     -398.7967467508 steps=  566 RMS= 0.79722E-03 Markov E=    -404.1735538     t=   100415.9
Qu      26488 E=     -400.4060958231 steps=  822 RMS= 0.82884E-03 Markov E=    -404.1735538     t=   100419.4
Qu      26489 E=     -397.4203946426 steps=  896 RMS= 0.97038E-03 Markov E=    -404.1735538     t=   100423.1
Qu      26490 E=     -400.2574664886 steps= 1042 RMS= 0.74291E-03 Markov E=    -404.1735538     t=   100427.8
Qu      26491 E=     1574.7647029547 steps=  862 RMS= 0.84101E-03 Markov E=    -404.1735538     t=   100431.6
Qu      26492 E=     -399.5332198406 steps=  541 RMS= 0.87839E-03 Markov E=    -404.1735538     t=   100433.5
Qu      26493 E=     -403.7891937756 steps=  741 RMS= 0.82915E-03 Markov E=    -404.1735538     t=   100436.5
Qu      26494 E=     -400.2095276043 steps=  482 RMS= 0.80327E-03 Markov E=    -403.7891938     t=   100438.2
Qu      26495 E=     -401.2970138118 steps=  478 RMS= 0.99387E-03 Markov E=    -403.7891938     t=   100439.7
Qu      26496 E=     -395.9416791406 steps=  481 RMS= 0.80442E-03 Markov E=    -403.7891938     t=   100441.3
Qu      26497 E=     -393.0364387799 steps=  784 RMS= 0.79695E-03 Markov E=    -403.7891938     t=   100444.6
Qu      26498 E=     -391.2362366845 steps=  704 RMS= 0.93664E-03 Markov E=    -403.7891938     t=   100447.4
Qu      26499 E=     -398.8792645439 steps=  668 RMS= 0.74810E-03 Markov E=    -403.7891938     t=   100450.0
Qu      26500 E=     3280.7364320656 steps=  837 RMS= 0.90038E-03 Markov E=    -403.7891938     t=   100453.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      26501 E=     -397.3523696435 steps=  700 RMS= 0.86013E-03 Markov E=    -403.7891938     t=   100456.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26502  did not converge
Qu      26502 E=   553968.3398504857 steps= 7573 RMS= 0.65390E-02 Markov E=    -403.7891938     t=   100498.3
Qu      26503 E=     -403.7892099521 steps=  407 RMS= 0.90958E-03 Markov E=    -403.7891938     t=   100499.6
Qu      26504 E=     -397.1536679717 steps=  722 RMS= 0.89248E-03 Markov E=    -403.7892100     t=   100502.5
Qu      26505 E=     -402.5719252303 steps=  573 RMS= 0.94776E-03 Markov E=    -397.1536680     t=   100504.7
Qu      26506 E=     -399.8895290462 steps=  494 RMS= 0.95306E-03 Markov E=    -402.5719252     t=   100506.4
Qu      26507 E=     -392.3632388761 steps=  544 RMS= 0.98061E-03 Markov E=    -402.5719252     t=   100508.4
Qu      26508 E=     -396.9383412778 steps=  771 RMS= 0.61771E-03 Markov E=    -402.5719252     t=   100511.6
Qu      26509 E=     -397.9060199042 steps=  505 RMS= 0.94968E-03 Markov E=    -402.5719252     t=   100513.4
Qu      26510 E=     -394.1151983063 steps=  818 RMS= 0.90147E-03 Markov E=    -402.5719252     t=   100516.9
Qu      26511 E=     -394.3380271780 steps=  595 RMS= 0.83961E-03 Markov E=    -402.5719252     t=   100519.1
Qu      26512 E=     -401.1632527244 steps=  579 RMS= 0.63559E-03 Markov E=    -402.5719252     t=   100521.3
Qu      26513 E=     -398.3610818176 steps=  578 RMS= 0.84325E-03 Markov E=    -402.5719252     t=   100523.4
Qu      26514 E=     -398.8476846538 steps=  844 RMS= 0.83015E-03 Markov E=    -402.5719252     t=   100527.0
Qu      26515 E=     -403.4374943343 steps=  712 RMS= 0.88372E-03 Markov E=    -402.5719252     t=   100530.0
Qu      26516 E=     2088.1661709384 steps=  725 RMS= 0.75318E-03 Markov E=    -403.4374943     t=   100533.0
Qu      26517 E=     -395.3008538525 steps=  502 RMS= 0.94332E-03 Markov E=    -403.4374943     t=   100534.7
Qu      26518 E=     -381.0523141577 steps=  822 RMS= 0.89751E-03 Markov E=    -403.4374943     t=   100538.3
WARNING - Quench   26519  did not converge
Qu      26519 E=  1015568.0466875580 steps=10000 RMS= 0.40629     Markov E=    -403.4374943     t=   100594.6
Qu      26520 E=     -402.2342535369 steps=  904 RMS= 0.58255E-03 Markov E=    -403.4374943     t=   100598.7
Qu      26521 E=     -393.8279314314 steps=  621 RMS= 0.74750E-03 Markov E=    -403.4374943     t=   100601.1
Qu      26522 E=     -402.8779148681 steps=  757 RMS= 0.63294E-03 Markov E=    -403.4374943     t=   100604.3
WARNING - Quench   26523  did not converge
Qu      26523 E=  1011015.8941593370 steps=10000 RMS= 0.14469E-01 Markov E=    -402.8779149     t=   100660.5
Qu      26524 E=     2980.2572061989 steps=  812 RMS= 0.93777E-03 Markov E=    -402.8779149     t=   100663.9
Qu      26525 E=     -401.8817740306 steps=  490 RMS= 0.89713E-03 Markov E=    -402.8779149     t=   100665.5
Qu      26526 E=     -401.9164545161 steps=  506 RMS= 0.89356E-03 Markov E=    -401.8817740     t=   100667.3
Qu      26527 E=     -401.8906587889 steps=  644 RMS= 0.77730E-03 Markov E=    -401.9164545     t=   100669.8
Qu      26528 E=     -399.6876002022 steps=  703 RMS= 0.95064E-03 Markov E=    -401.8906588     t=   100672.6
Qu      26529 E=     -400.7577063239 steps= 1144 RMS= 0.99846E-03 Markov E=    -401.8906588     t=   100678.1
Qu      26530 E=     -390.8866509443 steps=  905 RMS= 0.69990E-03 Markov E=    -401.8906588     t=   100682.2
Qu      26531 E=     -401.9240582949 steps=  679 RMS= 0.97994E-03 Markov E=    -401.8906588     t=   100684.9
Qu      26532 E=     -400.7610919564 steps=  857 RMS= 0.82228E-03 Markov E=    -401.9240583     t=   100688.6
Qu      26533 E=     -400.7610054571 steps=  418 RMS= 0.90552E-03 Markov E=    -400.7610920     t=   100690.0
Qu      26534 E=     -400.7610519990 steps=  430 RMS= 0.83032E-03 Markov E=    -400.7610055     t=   100691.3
Qu      26535 E=     -400.7610246853 steps=  469 RMS= 0.98572E-03 Markov E=    -400.7610520     t=   100692.9
Qu      26536 E=     -394.5408887739 steps=  968 RMS= 0.95161E-03 Markov E=    -400.7610247     t=   100697.1
Qu      26537 E=     -400.8134642737 steps=  504 RMS= 0.85767E-03 Markov E=    -400.7610247     t=   100698.9
Qu      26538 E=     -389.4804703597 steps=  678 RMS= 0.89619E-03 Markov E=    -400.8134643     t=   100701.6
Qu      26539 E=     -400.8134166305 steps=  382 RMS= 0.98381E-03 Markov E=    -400.8134643     t=   100702.7
Qu      26540 E=     -367.5805990835 steps=  908 RMS= 0.99354E-03 Markov E=    -400.8134166     t=   100706.7
Qu      26541 E=     -385.5601133466 steps=  795 RMS= 0.94293E-03 Markov E=    -400.8134166     t=   100710.0
Qu      26542 E=     -401.6990666465 steps=  544 RMS= 0.93062E-03 Markov E=    -400.8134166     t=   100712.0
Qu      26543 E=     -402.1553768653 steps=  704 RMS= 0.97230E-03 Markov E=    -401.6990666     t=   100714.9
Qu      26544 E=     -397.5801353867 steps=  539 RMS= 0.71020E-03 Markov E=    -402.1553769     t=   100716.8
Qu      26545 E=     -391.8045136663 steps=  808 RMS= 0.89280E-03 Markov E=    -402.1553769     t=   100720.5
Qu      26546 E=     -388.5091371202 steps=  883 RMS= 0.63908E-03 Markov E=    -402.1553769     t=   100724.3
Qu      26547 E=     -397.5809420933 steps=  572 RMS= 0.68892E-03 Markov E=    -402.1553769     t=   100726.4
Qu      26548 E=     -397.3241160414 steps=  710 RMS= 0.83267E-03 Markov E=    -397.5809421     t=   100729.2
Qu      26549 E=     -397.0936783683 steps=  715 RMS= 0.82512E-03 Markov E=    -397.3241160     t=   100732.1
WARNING - Quench   26550  did not converge
Qu      26550 E=  1068184.8950255070 steps=10000 RMS= 0.13476     Markov E=    -397.3241160     t=   100786.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      26551 E=     -390.9890511070 steps=  645 RMS= 0.97838E-03 Markov E=    -397.3241160     t=   100788.7
Qu      26552 E=     -395.8445119609 steps=  767 RMS= 0.99480E-03 Markov E=    -397.3241160     t=   100791.9
Qu      26553 E=     -399.6596459384 steps=  678 RMS= 0.84600E-03 Markov E=    -397.3241160     t=   100794.7
Qu      26554 E=     -398.4544508925 steps= 1135 RMS= 0.92612E-03 Markov E=    -399.6596459     t=   100799.8
WARNING - Quench   26555  did not converge
Qu      26555 E=  1689945.6821383240 steps=10000 RMS= 0.64616     Markov E=    -398.4544509     t=   100856.9
Qu      26556 E=     -395.4195227760 steps=  791 RMS= 0.76465E-03 Markov E=    -398.4544509     t=   100860.2
Qu      26557 E=     -398.4544065553 steps=  490 RMS= 0.90848E-03 Markov E=    -398.4544509     t=   100861.9
Qu      26558 E=     -396.5074643447 steps=  642 RMS= 0.86226E-03 Markov E=    -398.4544066     t=   100864.5
Qu      26559 E=     -379.1194725027 steps=  856 RMS= 0.88769E-03 Markov E=    -398.4544066     t=   100868.2
Qu      26560 E=     -369.3623027099 steps=  627 RMS= 0.95718E-03 Markov E=    -398.4544066     t=   100870.6
Qu      26561 E=     -381.5421270031 steps=  782 RMS= 0.75055E-03 Markov E=    -398.4544066     t=   100873.7
Qu      26562 E=     -389.7353362034 steps=  640 RMS= 0.97231E-03 Markov E=    -398.4544066     t=   100876.2
Qu      26563 E=     -382.8160491910 steps=  619 RMS= 0.76785E-03 Markov E=    -398.4544066     t=   100878.7
Qu      26564 E=     -394.5497508109 steps=  785 RMS= 0.58621E-03 Markov E=    -398.4544066     t=   100882.0
Qu      26565 E=     -387.5789562963 steps=  764 RMS= 0.84045E-03 Markov E=    -398.4544066     t=   100885.3
Qu      26566 E=     -384.7859738478 steps=  850 RMS= 0.69642E-03 Markov E=    -398.4544066     t=   100889.0
Qu      26567 E=     -391.4724188599 steps=  708 RMS= 0.58115E-03 Markov E=    -398.4544066     t=   100891.9
Qu      26568 E=     -392.9773525412 steps=  633 RMS= 0.89282E-03 Markov E=    -398.4544066     t=   100894.5
Qu      26569 E=   147396.4076919736 steps= 3815 RMS= 0.69793E-03 Markov E=    -398.4544066     t=   100915.3
Qu      26570 E=     -398.4544288838 steps=  556 RMS= 0.95753E-03 Markov E=    -398.4544066     t=   100917.3
Qu      26571 E=     -393.0621953493 steps=  516 RMS= 0.86961E-03 Markov E=    -398.4544289     t=   100919.1
Qu      26572 E=     -372.7558282426 steps=  972 RMS= 0.98442E-03 Markov E=    -398.4544289     t=   100923.4
Qu      26573 E=     -398.7478816222 steps=  419 RMS= 0.75506E-03 Markov E=    -398.4544289     t=   100924.7
Qu      26574 E=     -381.0480277574 steps=  675 RMS= 0.81648E-03 Markov E=    -398.7478816     t=   100927.4
Qu      26575 E=     -393.4081463579 steps=  622 RMS= 0.89453E-03 Markov E=    -398.7478816     t=   100929.7
Qu      26576 E=     8748.0337876458 steps= 1377 RMS= 0.68346E-03 Markov E=    -398.7478816     t=   100936.4
Qu      26577 E=     -389.5244247783 steps=  488 RMS= 0.80247E-03 Markov E=    -398.7478816     t=   100938.0
Qu      26578 E=     -398.7478847223 steps=  837 RMS= 0.82427E-03 Markov E=    -398.7478816     t=   100941.7
Qu      26579 E=     3280.2905093259 steps=  889 RMS= 0.93354E-03 Markov E=    -398.7478847     t=   100945.4
Qu      26580 E=     -396.0981558208 steps=  637 RMS= 0.94530E-03 Markov E=    -398.7478847     t=   100947.9
Qu      26581 E=     -396.5829884806 steps=  797 RMS= 0.71994E-03 Markov E=    -398.7478847     t=   100951.1
Qu      26582 E=     -391.7616612814 steps=  981 RMS= 0.82497E-03 Markov E=    -398.7478847     t=   100955.3
Qu      26583 E=     -398.7478670801 steps=  399 RMS= 0.87200E-03 Markov E=    -398.7478847     t=   100956.5
Qu      26584 E=     -398.4544176521 steps=  446 RMS= 0.85799E-03 Markov E=    -398.7478671     t=   100957.9
Qu      26585 E=     -398.3339716027 steps=  568 RMS= 0.94444E-03 Markov E=    -398.4544177     t=   100960.0
Qu      26586 E=     -398.4544312356 steps=  510 RMS= 0.94872E-03 Markov E=    -398.4544177     t=   100961.8
Qu      26587 E=     -399.0762160815 steps=  582 RMS= 0.99544E-03 Markov E=    -398.4544312     t=   100963.9
Qu      26588 E=     -398.3939697257 steps=  451 RMS= 0.80824E-03 Markov E=    -399.0762161     t=   100965.4
Qu      26589 E=     -395.7459549238 steps=  655 RMS= 0.89674E-03 Markov E=    -398.3939697     t=   100968.1
Qu      26590 E=     -385.5942289777 steps=  729 RMS= 0.71579E-03 Markov E=    -398.3939697     t=   100971.2
Qu      26591 E=     -383.3333812227 steps=  755 RMS= 0.94428E-03 Markov E=    -398.3939697     t=   100974.4
Qu      26592 E=     -389.0732101525 steps=  779 RMS= 0.86233E-03 Markov E=    -398.3939697     t=   100977.7
Qu      26593 E=     -390.4993135515 steps=  741 RMS= 0.93898E-03 Markov E=    -398.3939697     t=   100980.7
Qu      26594 E=     -393.4717203909 steps=  617 RMS= 0.97520E-03 Markov E=    -398.3939697     t=   100983.0
Qu      26595 E=     -394.8898372386 steps=  669 RMS= 0.84500E-03 Markov E=    -398.3939697     t=   100985.6
Qu      26596 E=     -393.5487503389 steps=  712 RMS= 0.99164E-03 Markov E=    -398.3939697     t=   100988.5
Qu      26597 E=     -395.0614428339 steps=  752 RMS= 0.71044E-03 Markov E=    -398.3939697     t=   100991.6
Qu      26598 E=     -392.4044438269 steps=  675 RMS= 0.57236E-03 Markov E=    -398.3939697     t=   100994.3
Qu      26599 E=     -396.1500759828 steps=  847 RMS= 0.90802E-03 Markov E=    -398.3939697     t=   100997.8
Qu      26600 E=     -397.8637432784 steps=  664 RMS= 0.82022E-03 Markov E=    -398.3939697     t=   101000.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      26601 E=     -378.1871817436 steps=  758 RMS= 0.86436E-03 Markov E=    -397.8637433     t=   101003.6
Qu      26602 E=     -394.6733581523 steps=  599 RMS= 0.65538E-03 Markov E=    -397.8637433     t=   101005.9
Qu      26603 E=     -395.3219465544 steps=  895 RMS= 0.98815E-03 Markov E=    -394.6733582     t=   101009.7
Qu      26604 E=     -392.9843744567 steps=  717 RMS= 0.96802E-03 Markov E=    -395.3219466     t=   101012.6
Qu      26605 E=     -392.4453764252 steps=  800 RMS= 0.93698E-03 Markov E=    -395.3219466     t=   101015.8
Qu      26606 E=     -392.9724350581 steps=  820 RMS= 0.98569E-03 Markov E=    -395.3219466     t=   101019.2
Qu      26607 E=     -395.3215444676 steps=  391 RMS= 0.83761E-03 Markov E=    -395.3219466     t=   101020.3
Qu      26608 E=     -398.3616601020 steps=  939 RMS= 0.65358E-03 Markov E=    -395.3215445     t=   101024.4
Qu      26609 E=     -396.4337563165 steps=  592 RMS= 0.87194E-03 Markov E=    -398.3616601     t=   101026.6
Qu      26610 E=     -398.4102108072 steps=  628 RMS= 0.82861E-03 Markov E=    -398.3616601     t=   101029.0
Qu      26611 E=     -399.1267747878 steps=  743 RMS= 0.85488E-03 Markov E=    -398.4102108     t=   101031.9
Qu      26612 E=     -398.4059554670 steps=  590 RMS= 0.94935E-03 Markov E=    -399.1267748     t=   101034.0
Qu      26613 E=     -400.4008009683 steps=  451 RMS= 0.98658E-03 Markov E=    -399.1267748     t=   101035.5
Qu      26614 E=     -395.4635191775 steps=  673 RMS= 0.88535E-03 Markov E=    -400.4008010     t=   101038.2
Qu      26615 E=     -397.2323671320 steps=  507 RMS= 0.73007E-03 Markov E=    -400.4008010     t=   101039.9
Qu      26616 E=     -398.5867905945 steps=  457 RMS= 0.98022E-03 Markov E=    -400.4008010     t=   101041.4
Qu      26617 E=     -398.5867934883 steps=  569 RMS= 0.91094E-03 Markov E=    -398.5867906     t=   101043.5
Qu      26618 E=     -398.5867583161 steps=  392 RMS= 0.89337E-03 Markov E=    -398.5867935     t=   101044.7
Qu      26619 E=     -383.4615775670 steps=  476 RMS= 0.92847E-03 Markov E=    -398.5867583     t=   101046.3
Qu      26620 E=     -399.7696936750 steps=  753 RMS= 0.98150E-03 Markov E=    -398.5867583     t=   101049.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26621  did not converge
Qu      26621 E=   974472.3958620882 steps= 6481 RMS= 0.31867E-01 Markov E=    -399.7696937     t=   101086.4
Qu      26622 E=     -399.7512915640 steps=  646 RMS= 0.60020E-03 Markov E=    -399.7696937     t=   101089.0
Qu      26623 E=     -399.7125275668 steps=  604 RMS= 0.76120E-03 Markov E=    -399.7512916     t=   101091.3
Qu      26624 E=     -395.0125715399 steps=  609 RMS= 0.67101E-03 Markov E=    -399.7125276     t=   101093.7
Qu      26625 E=     -399.7124161338 steps=  661 RMS= 0.95404E-03 Markov E=    -399.7125276     t=   101096.4
Qu      26626 E=     -390.3946671348 steps=  540 RMS= 0.89621E-03 Markov E=    -399.7124161     t=   101098.3
Qu      26627 E=     -391.4424522309 steps=  814 RMS= 0.60314E-03 Markov E=    -399.7124161     t=   101101.7
Qu      26628 E=     -394.6217022619 steps=  442 RMS= 0.97113E-03 Markov E=    -399.7124161     t=   101103.1
Qu      26629 E=     -389.9182095815 steps=  864 RMS= 0.43092E-03 Markov E=    -399.7124161     t=   101106.7
Qu      26630 E=     -399.7124266270 steps=  429 RMS= 0.92162E-03 Markov E=    -399.7124161     t=   101108.1
Qu      26631 E=     -399.7124534700 steps=  606 RMS= 0.91778E-03 Markov E=    -399.7124266     t=   101110.4
Qu      26632 E=     -395.2566258782 steps=  460 RMS= 0.91386E-03 Markov E=    -399.7124535     t=   101112.0
Qu      26633 E=     -399.4548720152 steps=  718 RMS= 0.96249E-03 Markov E=    -399.7124535     t=   101114.9
Qu      26634 E=     -401.3667723000 steps=  427 RMS= 0.67287E-03 Markov E=    -399.4548720     t=   101116.3
Qu      26635 E=     -399.0689601620 steps=  768 RMS= 0.91987E-03 Markov E=    -401.3667723     t=   101119.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26636  did not converge
Qu      26636 E=     -388.0920969875 steps=  996 RMS= 0.25705E-02 Markov E=    -401.3667723     t=   101124.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26637  did not converge
Qu      26637 E=     -403.2182139548 steps=  979 RMS= 0.39727E-02 Markov E=    -401.3667723     t=   101128.6
Qu      26638 E=     -395.3850155244 steps=  871 RMS= 0.89462E-03 Markov E=    -403.2182140     t=   101132.2
Qu      26639 E=     -390.7230076438 steps=  759 RMS= 0.77207E-03 Markov E=    -403.2182140     t=   101135.4
Qu      26640 E=     -385.2804747120 steps=  734 RMS= 0.95482E-03 Markov E=    -403.2182140     t=   101138.4
Qu      26641 E=     -397.4727578168 steps=  696 RMS= 0.93193E-03 Markov E=    -403.2182140     t=   101141.3
Qu      26642 E=     -398.6440856673 steps=  401 RMS= 0.96264E-03 Markov E=    -403.2182140     t=   101142.6
Qu      26643 E=     -391.0379516331 steps=  687 RMS= 0.94831E-03 Markov E=    -403.2182140     t=   101145.3
Qu      26644 E=     -401.4729692867 steps=  376 RMS= 0.82865E-03 Markov E=    -403.2182140     t=   101146.4
Qu      26645 E=     -393.1394359484 steps=  856 RMS= 0.88761E-03 Markov E=    -403.2182140     t=   101149.9
Qu      26646 E=     -390.5769058096 steps=  651 RMS= 0.70796E-03 Markov E=    -403.2182140     t=   101152.3
Qu      26647 E=     -402.6904721651 steps=  891 RMS= 0.89910E-03 Markov E=    -403.2182140     t=   101156.1
Qu      26648 E=     -401.1913035344 steps=  666 RMS= 0.91763E-03 Markov E=    -402.6904722     t=   101158.7
Qu      26649 E=     -397.0861704824 steps=  526 RMS= 0.79194E-03 Markov E=    -401.1913035     t=   101160.6
Qu      26650 E=     -381.4550418321 steps=  897 RMS= 0.64522E-03 Markov E=    -401.1913035     t=   101164.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      26651 E=     -404.7492304807 steps=  695 RMS= 0.90869E-03 Markov E=    -401.1913035     t=   101167.0
Qu      26652 E=     -387.8996313638 steps=  646 RMS= 0.92055E-03 Markov E=    -404.7492305     t=   101169.4
Qu      26653 E=     -384.4360867680 steps=  539 RMS= 0.89712E-03 Markov E=    -404.7492305     t=   101171.3
Qu      26654 E=     -404.7570757360 steps=  720 RMS= 0.96976E-03 Markov E=    -404.7492305     t=   101174.2
Qu      26655 E=     -386.9094418207 steps=  843 RMS= 0.99246E-03 Markov E=    -404.7570757     t=   101177.8
Qu      26656 E=     -402.5534181553 steps=  394 RMS= 0.99395E-03 Markov E=    -404.7570757     t=   101179.0
Qu      26657 E=     -399.9792776203 steps=  904 RMS= 0.83118E-03 Markov E=    -404.7570757     t=   101182.7
Qu      26658 E=     -406.6129931293 steps=  530 RMS= 0.97486E-03 Markov E=    -404.7570757     t=   101184.5
Qu      26659 E=     -392.1314103418 steps=  725 RMS= 0.93839E-03 Markov E=    -406.6129931     t=   101187.5
Qu      26660 E=     -403.2053445820 steps=  592 RMS= 0.83017E-03 Markov E=    -406.6129931     t=   101189.7
Qu      26661 E=     -406.6129965148 steps=  665 RMS= 0.82191E-03 Markov E=    -406.6129931     t=   101192.3
Qu      26662 E=     -398.9723975009 steps=  624 RMS= 0.85303E-03 Markov E=    -406.6129965     t=   101194.7
Qu      26663 E=     -404.3799746483 steps=  915 RMS= 0.83667E-03 Markov E=    -406.6129965     t=   101198.5
Qu      26664 E=     -383.4566675916 steps=  621 RMS= 0.99841E-03 Markov E=    -406.6129965     t=   101200.9
Qu      26665 E=     -407.0959214888 steps=  533 RMS= 0.88443E-03 Markov E=    -406.6129965     t=   101202.7
Qu      26666 E=     -394.4470760231 steps= 1163 RMS= 0.79231E-03 Markov E=    -407.0959215     t=   101208.0
Qu      26667 E=     -407.0959388114 steps=  378 RMS= 0.97404E-03 Markov E=    -407.0959215     t=   101209.1
Qu      26668 E=     -402.5866145606 steps=  454 RMS= 0.81756E-03 Markov E=    -407.0959388     t=   101210.6
Qu      26669 E=     -390.6199222820 steps=  464 RMS= 0.96394E-03 Markov E=    -407.0959388     t=   101212.1
Qu      26670 E=     -407.0968336382 steps=  487 RMS= 0.86512E-03 Markov E=    -407.0959388     t=   101213.7
Qu      26671 E=     -398.7315649140 steps=  476 RMS= 0.84370E-03 Markov E=    -407.0968336     t=   101215.2
Qu      26672 E=     -391.2856878578 steps=  669 RMS= 0.91737E-03 Markov E=    -407.0968336     t=   101217.7
Qu      26673 E=     -385.6607784875 steps=  565 RMS= 0.92614E-03 Markov E=    -407.0968336     t=   101219.8
Qu      26674 E=     -407.0959568424 steps=  424 RMS= 0.98166E-03 Markov E=    -407.0968336     t=   101221.1
Qu      26675 E=     -399.5437952263 steps=  486 RMS= 0.83731E-03 Markov E=    -407.0959568     t=   101222.7
Qu      26676 E=     -382.2451510740 steps=  765 RMS= 0.94591E-03 Markov E=    -407.0959568     t=   101225.9
Qu      26677 E=     -407.0959737157 steps=  499 RMS= 0.81945E-03 Markov E=    -407.0959568     t=   101227.6
Qu      26678 E=     -401.9927655987 steps=  586 RMS= 0.93580E-03 Markov E=    -407.0959737     t=   101229.8
Qu      26679 E=     -402.6634647050 steps=  798 RMS= 0.90668E-03 Markov E=    -407.0959737     t=   101233.0
Qu      26680 E=     -391.7317982088 steps=  933 RMS= 0.88455E-03 Markov E=    -407.0959737     t=   101236.8
Qu      26681 E=     -401.4450693011 steps=  888 RMS= 0.30329E-03 Markov E=    -407.0959737     t=   101240.6
Qu      26682 E=     -368.7268754662 steps=  787 RMS= 0.95919E-03 Markov E=    -407.0959737     t=   101243.8
Qu      26683 E=     -395.8175803425 steps=  647 RMS= 0.95221E-03 Markov E=    -407.0959737     t=   101246.3
Qu      26684 E=     -395.7218286160 steps=  568 RMS= 0.97778E-03 Markov E=    -407.0959737     t=   101248.4
Qu      26685 E=     -385.2497828480 steps= 1190 RMS= 0.95502E-03 Markov E=    -407.0959737     t=   101253.5
Qu      26686 E=     -383.8964338073 steps=  734 RMS= 0.92729E-03 Markov E=    -407.0959737     t=   101256.5
Qu      26687 E=     -401.8010740785 steps=  447 RMS= 0.95670E-03 Markov E=    -407.0959737     t=   101257.9
Qu      26688 E=     -391.7737087971 steps=  838 RMS= 0.72907E-03 Markov E=    -407.0959737     t=   101261.4
Qu      26689 E=     -402.5805682908 steps=  500 RMS= 0.99984E-03 Markov E=    -407.0959737     t=   101263.0
Qu      26690 E=     -407.0960208167 steps=  629 RMS= 0.86179E-03 Markov E=    -407.0959737     t=   101265.4
Qu      26691 E=     -382.3628721845 steps=  830 RMS= 0.52780E-03 Markov E=    -407.0960208     t=   101268.8
Qu      26692 E=     -393.3152108778 steps=  718 RMS= 0.71492E-03 Markov E=    -407.0960208     t=   101271.8
Qu      26693 E=     -396.6582292760 steps=  799 RMS= 0.91838E-03 Markov E=    -407.0960208     t=   101275.0
Qu      26694 E=     -403.7418632138 steps=  763 RMS= 0.73224E-03 Markov E=    -407.0960208     t=   101278.2
Qu      26695 E=     -407.0959716867 steps=  445 RMS= 0.72496E-03 Markov E=    -407.0960208     t=   101279.6
Qu      26696 E=     -397.9496793997 steps=  914 RMS= 0.65467E-03 Markov E=    -407.0959717     t=   101283.6
Qu      26697 E=     -404.2246025683 steps=  893 RMS= 0.86474E-03 Markov E=    -407.0959717     t=   101287.3
Qu      26698 E=     -399.1327569591 steps=  590 RMS= 0.76601E-03 Markov E=    -407.0959717     t=   101289.5
Qu      26699 E=     -401.1468836200 steps=  627 RMS= 0.93619E-03 Markov E=    -407.0959717     t=   101291.9
Qu      26700 E=     -407.0959536189 steps=  413 RMS= 0.91502E-03 Markov E=    -407.0959717     t=   101293.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      26701 E=     -394.3866171910 steps=  722 RMS= 0.90969E-03 Markov E=    -407.0959536     t=   101296.1
Qu      26702 E=     -406.6138207748 steps=  812 RMS= 0.94687E-03 Markov E=    -407.0959536     t=   101299.5
Qu      26703 E=     -403.4522411992 steps=  553 RMS= 0.91945E-03 Markov E=    -406.6138208     t=   101301.5
Qu      26704 E=     -406.6129975160 steps=  743 RMS= 0.67717E-03 Markov E=    -406.6138208     t=   101304.5
Qu      26705 E=     -406.0738821867 steps=  625 RMS= 0.81355E-03 Markov E=    -406.6129975     t=   101306.9
Qu      26706 E=     -403.0480008717 steps=  915 RMS= 0.72437E-03 Markov E=    -406.0738822     t=   101310.7
Qu      26707 E=     -404.5029952688 steps=  983 RMS= 0.86009E-03 Markov E=    -406.0738822     t=   101314.9
Qu      26708 E=     -405.8720517682 steps=  557 RMS= 0.92220E-03 Markov E=    -406.0738822     t=   101316.9
Qu      26709 E=     -405.8719462944 steps=  372 RMS= 0.99955E-03 Markov E=    -405.8720518     t=   101318.0
Qu      26710 E=     -405.8720182919 steps=  491 RMS= 0.89492E-03 Markov E=    -405.8719463     t=   101319.7
Qu      26711 E=     3327.2565837053 steps=  765 RMS= 0.94033E-03 Markov E=    -405.8720183     t=   101322.7
Qu      26712 E=     -390.6954781555 steps= 1136 RMS= 0.81164E-03 Markov E=    -405.8720183     t=   101327.5
Qu      26713 E=     -367.9044588755 steps=  823 RMS= 0.64979E-03 Markov E=    -405.8720183     t=   101330.9
Qu      26714 E=     -394.2849362721 steps=  521 RMS= 0.82619E-03 Markov E=    -405.8720183     t=   101332.7
Qu      26715 E=     -393.3607143057 steps=  731 RMS= 0.99917E-03 Markov E=    -405.8720183     t=   101335.6
Qu      26716 E=     -404.5251025654 steps=  895 RMS= 0.66398E-03 Markov E=    -405.8720183     t=   101339.4
Qu      26717 E=     -385.3235397539 steps=  645 RMS= 0.84386E-03 Markov E=    -405.8720183     t=   101341.8
Qu      26718 E=     -404.0330099486 steps=  791 RMS= 0.64975E-03 Markov E=    -405.8720183     t=   101345.0
Qu      26719 E=     -384.9856021395 steps=  865 RMS= 0.94864E-03 Markov E=    -405.8720183     t=   101348.6
Qu      26720 E=     -402.3338525208 steps=  873 RMS= 0.83124E-03 Markov E=    -405.8720183     t=   101352.2
Qu      26721 E=     -397.0563911950 steps=  537 RMS= 0.92587E-03 Markov E=    -405.8720183     t=   101354.1
WARNING - Quench   26722  did not converge
Qu      26722 E=  1268335.8332885100 steps=10000 RMS=  1.4554     Markov E=    -405.8720183     t=   101407.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26723  did not converge
Qu      26723 E=     -395.0616886527 steps=  995 RMS=  3.8848     Markov E=    -405.8720183     t=   101411.2
Qu      26724 E=     -386.2482496562 steps=  867 RMS= 0.75555E-03 Markov E=    -405.8720183     t=   101414.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26725  did not converge
Qu      26725 E=     -398.9815254365 steps=  994 RMS=  74.070     Markov E=    -405.8720183     t=   101418.9
Qu      26726 E=     -392.2559096678 steps=  603 RMS= 0.91487E-03 Markov E=    -405.8720183     t=   101421.1
Qu      26727 E=     -405.8832641043 steps=  592 RMS= 0.96621E-03 Markov E=    -405.8720183     t=   101423.2
Qu      26728 E=     -399.5516722623 steps=  715 RMS= 0.84791E-03 Markov E=    -405.8832641     t=   101425.9
Qu      26729 E=     -405.8720390698 steps=  675 RMS= 0.72492E-03 Markov E=    -405.8832641     t=   101428.5
Qu      26730 E=     -406.0739379353 steps=  468 RMS= 0.96624E-03 Markov E=    -405.8720391     t=   101430.1
Qu      26731 E=     2098.1433405370 steps=  772 RMS= 0.65762E-03 Markov E=    -406.0739379     t=   101433.1
Qu      26732 E=     -404.3811567577 steps=  593 RMS= 0.98574E-03 Markov E=    -406.0739379     t=   101435.3
Qu      26733 E=     -402.6608323386 steps=  756 RMS= 0.75003E-03 Markov E=    -406.0739379     t=   101438.3
Qu      26734 E=     -403.9692001713 steps=  423 RMS= 0.89207E-03 Markov E=    -406.0739379     t=   101439.6
Qu      26735 E=     -404.3839334289 steps=  679 RMS= 0.72768E-03 Markov E=    -406.0739379     t=   101442.2
Qu      26736 E=     -396.6323755657 steps=  677 RMS= 0.84565E-03 Markov E=    -406.0739379     t=   101444.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26737  did not converge
Qu      26737 E=     3306.6583950281 steps=  995 RMS= 0.16266E-01 Markov E=    -406.0739379     t=   101449.2
Qu      26738 E=     -404.2738809979 steps=  882 RMS= 0.99664E-03 Markov E=    -406.0739379     t=   101452.9
Qu      26739 E=     -403.9692053482 steps=  770 RMS= 0.62298E-03 Markov E=    -404.2738810     t=   101455.9
Qu      26740 E=     -389.4080414193 steps=  508 RMS= 0.91189E-03 Markov E=    -404.2738810     t=   101457.7
WARNING - Quench   26741  did not converge
Qu      26741 E=  1044782.3337650730 steps=10000 RMS= 0.19842     Markov E=    -404.2738810     t=   101511.3
Qu      26742 E=     -383.5478085421 steps=  549 RMS= 0.91173E-03 Markov E=    -404.2738810     t=   101513.2
Qu      26743 E=     -378.9389446302 steps=  873 RMS= 0.68646E-03 Markov E=    -404.2738810     t=   101516.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26744  did not converge
Qu      26744 E=     -396.9133298045 steps=  993 RMS=  950.07     Markov E=    -404.2738810     t=   101521.1
Qu      26745 E=     -404.5029711608 steps=  580 RMS= 0.96296E-03 Markov E=    -404.2738810     t=   101523.3
Qu      26746 E=     -387.6453753914 steps=  716 RMS= 0.57674E-03 Markov E=    -404.5029712     t=   101526.0
Qu      26747 E=     -395.1594469816 steps=  738 RMS= 0.91062E-03 Markov E=    -404.5029712     t=   101529.0
Qu      26748 E=     -406.0739250851 steps=  566 RMS= 0.99366E-03 Markov E=    -404.5029712     t=   101531.0
Qu      26749 E=     -406.0739265111 steps=  390 RMS= 0.97069E-03 Markov E=    -406.0739251     t=   101532.2
Qu      26750 E=     -395.1123476502 steps=  665 RMS= 0.87912E-03 Markov E=    -406.0739265     t=   101534.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      26751 E=     -401.4290647399 steps=  581 RMS= 0.82119E-03 Markov E=    -406.0739265     t=   101536.8
Qu      26752 E=     -398.4909778931 steps=  923 RMS= 0.78613E-03 Markov E=    -406.0739265     t=   101540.7
Qu      26753 E=     -395.3561307022 steps= 1194 RMS= 0.95679E-03 Markov E=    -406.0739265     t=   101545.9
Qu      26754 E=     -403.9691872815 steps=  761 RMS= 0.79797E-03 Markov E=    -406.0739265     t=   101549.0
Qu      26755 E=     -403.9691812117 steps=  495 RMS= 0.87649E-03 Markov E=    -403.9691873     t=   101550.6
Qu      26756 E=     -381.4961704366 steps=  733 RMS= 0.86488E-03 Markov E=    -403.9691812     t=   101553.6
Qu      26757 E=     -395.7799035901 steps=  449 RMS= 0.93187E-03 Markov E=    -403.9691812     t=   101555.0
Qu      26758 E=     -402.1115178013 steps=  741 RMS= 0.85304E-03 Markov E=    -403.9691812     t=   101558.0
Qu      26759 E=     -388.1915346004 steps=  717 RMS= 0.89064E-03 Markov E=    -403.9691812     t=   101560.7
Qu      26760 E=     -402.1115369088 steps=  909 RMS= 0.96509E-03 Markov E=    -403.9691812     t=   101564.7
Qu      26761 E=     -398.2582862991 steps=  553 RMS= 0.93391E-03 Markov E=    -403.9691812     t=   101566.6
Qu      26762 E=     -403.9690643105 steps=  367 RMS= 0.99600E-03 Markov E=    -403.9691812     t=   101567.7
Qu      26763 E=     -406.0728743848 steps=  672 RMS= 0.99590E-03 Markov E=    -403.9690643     t=   101570.2
Qu      26764 E=     -406.0739241441 steps=  414 RMS= 0.87931E-03 Markov E=    -406.0728744     t=   101571.5
Qu      26765 E=     -404.0108748544 steps=  660 RMS= 0.91346E-03 Markov E=    -406.0739241     t=   101574.0
Qu      26766 E=     -404.5029837577 steps=  484 RMS= 0.87642E-03 Markov E=    -404.0108749     t=   101575.6
Qu      26767 E=     -399.3520029847 steps=  891 RMS= 0.68292E-03 Markov E=    -404.5029838     t=   101579.3
Qu      26768 E=     -404.5040900690 steps=  621 RMS= 0.97646E-03 Markov E=    -404.5029838     t=   101581.6
Qu      26769 E=     -404.6430163463 steps=  868 RMS= 0.89436E-03 Markov E=    -404.5040901     t=   101585.2
Qu      26770 E=     -400.8118922741 steps=  577 RMS= 0.80280E-03 Markov E=    -404.6430163     t=   101587.3
Qu      26771 E=     -404.6114731346 steps=  859 RMS= 0.61557E-03 Markov E=    -404.6430163     t=   101590.8
Qu      26772 E=     -404.5794442355 steps=  701 RMS= 0.85976E-03 Markov E=    -404.6114731     t=   101593.6
Qu      26773 E=     -404.5168747146 steps=  502 RMS= 0.94112E-03 Markov E=    -404.5794442     t=   101595.3
Qu      26774 E=   147021.0283891874 steps= 4630 RMS= 0.96988E-03 Markov E=    -404.5168747     t=   101619.7
Qu      26775 E=     -401.7446585860 steps=  482 RMS= 0.82524E-03 Markov E=    -404.5168747     t=   101621.3
Qu      26776 E=     -401.7446838526 steps=  450 RMS= 0.55132E-03 Markov E=    -401.7446586     t=   101622.7
Qu      26777 E=     -398.9120532775 steps=  750 RMS= 0.81862E-03 Markov E=    -401.7446839     t=   101625.7
Qu      26778 E=     -398.6666068031 steps=  501 RMS= 0.87065E-03 Markov E=    -401.7446839     t=   101627.4
Qu      26779 E=     -389.5521279035 steps=  757 RMS= 0.70111E-03 Markov E=    -401.7446839     t=   101630.2
Qu      26780 E=     -394.7172882020 steps=  460 RMS= 0.90417E-03 Markov E=    -401.7446839     t=   101631.7
Qu      26781 E=     -401.7446672138 steps=  355 RMS= 0.67549E-03 Markov E=    -401.7446839     t=   101632.7
Qu      26782 E=     -394.9144509017 steps=  723 RMS= 0.84781E-03 Markov E=    -401.7446672     t=   101635.5
Qu      26783 E=     -405.2873967738 steps=  490 RMS= 0.94418E-03 Markov E=    -401.7446672     t=   101637.1
Qu      26784 E=     -405.2873901563 steps=  619 RMS= 0.92375E-03 Markov E=    -405.2873968     t=   101639.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26785  did not converge
Qu      26785 E=     -381.9156206046 steps=  990 RMS= 0.12390     Markov E=    -405.2873902     t=   101643.8
Qu      26786 E=     -397.3912302167 steps=  882 RMS= 0.97827E-03 Markov E=    -405.2873902     t=   101647.5
Qu      26787 E=     -401.3300113317 steps=  384 RMS= 0.96595E-03 Markov E=    -405.2873902     t=   101648.6
Qu      26788 E=     -396.6975028302 steps=  724 RMS= 0.93808E-03 Markov E=    -405.2873902     t=   101651.4
Qu      26789 E=     -388.4520684016 steps=  621 RMS= 0.98356E-03 Markov E=    -405.2873902     t=   101653.5
Qu      26790 E=     -394.5818222984 steps= 1131 RMS= 0.90787E-03 Markov E=    -405.2873902     t=   101658.4
Qu      26791 E=     -405.4167919604 steps=  651 RMS= 0.87798E-03 Markov E=    -405.2873902     t=   101660.9
Qu      26792 E=     -399.8456896631 steps=  793 RMS= 0.87426E-03 Markov E=    -405.4167920     t=   101664.3
Qu      26793 E=     -397.1657140528 steps=  462 RMS= 0.96711E-03 Markov E=    -405.4167920     t=   101665.7
Qu      26794 E=     -405.8227334508 steps=  652 RMS= 0.84966E-03 Markov E=    -405.4167920     t=   101668.2
Qu      26795 E=     -396.7284210330 steps= 1211 RMS= 0.56737E-03 Markov E=    -405.8227335     t=   101673.6
Qu      26796 E=     -402.3727668643 steps=  791 RMS= 0.65594E-03 Markov E=    -405.8227335     t=   101676.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26797  did not converge
Qu      26797 E=     -404.7370910922 steps=  993 RMS= 0.25073E-01 Markov E=    -405.8227335     t=   101681.2
Qu      26798 E=     -400.1374544332 steps=  499 RMS= 0.90637E-03 Markov E=    -404.7370911     t=   101682.9
Qu      26799 E=     3309.4965875927 steps= 1001 RMS= 0.70420E-03 Markov E=    -404.7370911     t=   101687.3
Qu      26800 E=     -393.1857785588 steps=  612 RMS= 0.67941E-03 Markov E=    -404.7370911     t=   101689.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      26801 E=     -394.7085799485 steps=  707 RMS= 0.97579E-03 Markov E=    -404.7370911     t=   101692.4
Qu      26802 E=     -397.1551142177 steps=  629 RMS= 0.82005E-03 Markov E=    -404.7370911     t=   101694.7
Qu      26803 E=     -404.6429371432 steps=  594 RMS= 0.99711E-03 Markov E=    -404.7370911     t=   101696.8
Qu      26804 E=     -403.9691945986 steps=  607 RMS= 0.99459E-03 Markov E=    -404.6429371     t=   101699.1
Qu      26805 E=     -403.9747916452 steps=  521 RMS= 0.83515E-03 Markov E=    -403.9691946     t=   101700.8
Qu      26806 E=     -403.9691995285 steps=  489 RMS= 0.74379E-03 Markov E=    -403.9747916     t=   101702.4
Qu      26807 E=     -395.1394792343 steps=  718 RMS= 0.83463E-03 Markov E=    -403.9691995     t=   101705.2
Qu      26808 E=     -400.1230263237 steps=  423 RMS= 0.70980E-03 Markov E=    -403.9691995     t=   101706.5
Qu      26809 E=     -403.6674034309 steps=  727 RMS= 0.94553E-03 Markov E=    -403.9691995     t=   101709.3
Qu      26810 E=     -403.9691012778 steps=  570 RMS= 0.98338E-03 Markov E=    -403.6674034     t=   101711.3
Qu      26811 E=     -387.5347606787 steps=  731 RMS= 0.98607E-03 Markov E=    -403.9691013     t=   101714.2
Qu      26812 E=     -403.9691698754 steps=  438 RMS= 0.99354E-03 Markov E=    -403.9691013     t=   101715.6
Qu      26813 E=     -404.0165904076 steps=  664 RMS= 0.96554E-03 Markov E=    -403.9691699     t=   101718.0
Qu      26814 E=     -398.2582904224 steps=  424 RMS= 0.87450E-03 Markov E=    -404.0165904     t=   101719.4
Qu      26815 E=     -403.3566135874 steps=  703 RMS= 0.94856E-03 Markov E=    -404.0165904     t=   101722.1
Qu      26816 E=     -390.1849302805 steps=  608 RMS= 0.98048E-03 Markov E=    -404.0165904     t=   101724.3
Qu      26817 E=     -391.2828278391 steps=  549 RMS= 0.84280E-03 Markov E=    -404.0165904     t=   101726.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26818  did not converge
Qu      26818 E=     2105.4917501244 steps=  993 RMS= 0.14928E-01 Markov E=    -404.0165904     t=   101730.6
Qu      26819 E=     -403.9691762614 steps= 1223 RMS= 0.88275E-03 Markov E=    -404.0165904     t=   101735.8
Qu      26820 E=     -403.6817136636 steps=  844 RMS= 0.88756E-03 Markov E=    -403.9691763     t=   101739.4
Qu      26821 E=     -402.8421857304 steps=  833 RMS= 0.94233E-03 Markov E=    -403.6817137     t=   101742.7
Qu      26822 E=     -403.5146741208 steps=  575 RMS= 0.87490E-03 Markov E=    -402.8421857     t=   101744.8
Qu      26823 E=     -401.4220611335 steps=  601 RMS= 0.90276E-03 Markov E=    -403.5146741     t=   101747.0
Qu      26824 E=     -404.1951012177 steps=  623 RMS= 0.78169E-03 Markov E=    -403.5146741     t=   101749.3
Qu      26825 E=     -404.0497135325 steps=  675 RMS= 0.99284E-03 Markov E=    -404.1951012     t=   101751.9
Qu      26826 E=     -388.0763447294 steps=  507 RMS= 0.98649E-03 Markov E=    -404.0497135     t=   101753.6
Qu      26827 E=     -405.4167606668 steps=  392 RMS= 0.67620E-03 Markov E=    -404.0497135     t=   101754.8
Qu      26828 E=     -405.2873710088 steps=  474 RMS= 0.78777E-03 Markov E=    -405.4167607     t=   101756.3
Qu      26829 E=     -405.4167699560 steps=  466 RMS= 0.91773E-03 Markov E=    -405.2873710     t=   101757.9
Qu      26830 E=     -402.1923404303 steps=  681 RMS= 0.67421E-03 Markov E=    -405.4167700     t=   101760.5
Qu      26831 E=     -404.1896680831 steps=  597 RMS= 0.99412E-03 Markov E=    -405.4167700     t=   101762.7
Qu      26832 E=     -404.1970862056 steps=  789 RMS= 0.93760E-03 Markov E=    -405.4167700     t=   101765.9
Qu      26833 E=     -399.6847689380 steps=  471 RMS= 0.58060E-03 Markov E=    -404.1970862     t=   101767.4
Qu      26834 E=     -403.8087256470 steps=  689 RMS= 0.98011E-03 Markov E=    -404.1970862     t=   101770.1
Qu      26835 E=     -397.3355016414 steps= 1342 RMS= 0.86588E-03 Markov E=    -403.8087256     t=   101775.9
Qu      26836 E=     -401.5820597354 steps=  455 RMS= 0.89049E-03 Markov E=    -403.8087256     t=   101777.4
Qu      26837 E=     -390.1109725908 steps=  971 RMS= 0.65460E-03 Markov E=    -403.8087256     t=   101781.6
Qu      26838 E=     -396.3865412813 steps=  638 RMS= 0.95039E-03 Markov E=    -403.8087256     t=   101784.1
Qu      26839 E=     -395.3670564362 steps=  743 RMS= 0.71865E-03 Markov E=    -396.3865413     t=   101787.0
Qu      26840 E=     -392.4506261289 steps=  566 RMS= 0.99570E-03 Markov E=    -395.3670564     t=   101789.1
Qu      26841 E=     -394.7793434507 steps=  569 RMS= 0.97213E-03 Markov E=    -395.3670564     t=   101791.1
Qu      26842 E=     -395.2822521865 steps=  884 RMS= 0.76970E-03 Markov E=    -394.7793435     t=   101794.8
WARNING - Quench   26843  did not converge
Qu      26843 E=  1014323.2963538340 steps=10000 RMS= 0.88049     Markov E=    -395.2822522     t=   101849.1
Qu      26844 E=     2099.5197357137 steps=  855 RMS= 0.66494E-03 Markov E=    -395.2822522     t=   101852.7
Qu      26845 E=     -400.7534594684 steps=  774 RMS= 0.63595E-03 Markov E=    -395.2822522     t=   101855.8
Qu      26846 E=     -392.0636690524 steps=  954 RMS= 0.99886E-03 Markov E=    -400.7534595     t=   101859.8
Qu      26847 E=     -383.3571564202 steps=  677 RMS= 0.80482E-03 Markov E=    -400.7534595     t=   101862.3
Qu      26848 E=     -376.5956750008 steps=  608 RMS= 0.93688E-03 Markov E=    -400.7534595     t=   101864.5
Qu      26849 E=     3281.6481687786 steps= 1677 RMS= 0.59391E-03 Markov E=    -400.7534595     t=   101872.6
Qu      26850 E=     -395.5276251620 steps=  676 RMS= 0.86440E-03 Markov E=    -400.7534595     t=   101875.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      26851 E=     -393.6077134717 steps=  656 RMS= 0.90081E-03 Markov E=    -400.7534595     t=   101877.6
Qu      26852 E=     -398.5775973927 steps=  610 RMS= 0.98340E-03 Markov E=    -400.7534595     t=   101879.9
Qu      26853 E=     -395.7877829975 steps= 1084 RMS= 0.98347E-03 Markov E=    -400.7534595     t=   101884.7
Qu      26854 E=     2979.0159752029 steps=  787 RMS= 0.86849E-03 Markov E=    -400.7534595     t=   101888.0
Qu      26855 E=     -390.6496512637 steps=  899 RMS= 0.65045E-03 Markov E=    -400.7534595     t=   101891.7
Qu      26856 E=     -399.7916665469 steps=  397 RMS= 0.89136E-03 Markov E=    -400.7534595     t=   101892.9
Qu      26857 E=     -400.4200537180 steps=  479 RMS= 0.82481E-03 Markov E=    -400.7534595     t=   101894.4
Qu      26858 E=     -390.6222271717 steps=  755 RMS= 0.81169E-03 Markov E=    -400.4200537     t=   101897.5
Qu      26859 E=     -400.4194635877 steps=  467 RMS= 0.74789E-03 Markov E=    -400.4200537     t=   101899.1
Qu      26860 E=     3289.4056552732 steps=  837 RMS= 0.97543E-03 Markov E=    -400.4194636     t=   101902.6
Qu      26861 E=     -380.3674478861 steps=  758 RMS= 0.54989E-03 Markov E=    -400.4194636     t=   101905.5
Qu      26862 E=     -385.7963774575 steps=  779 RMS= 0.98838E-03 Markov E=    -400.4194636     t=   101908.7
Qu      26863 E=     -397.0601054560 steps=  695 RMS= 0.73670E-03 Markov E=    -400.4194636     t=   101911.5
Qu      26864 E=     -379.1262330521 steps=  952 RMS= 0.85475E-03 Markov E=    -400.4194636     t=   101915.3
Qu      26865 E=     -388.2821002630 steps=  736 RMS= 0.95923E-03 Markov E=    -400.4194636     t=   101918.3
Qu      26866 E=     -396.0175789864 steps=  789 RMS= 0.76238E-03 Markov E=    -400.4194636     t=   101921.6
Qu      26867 E=     2126.2186889579 steps=  616 RMS= 0.87686E-03 Markov E=    -400.4194636     t=   101923.9
Qu      26868 E=     -400.4194516885 steps=  685 RMS= 0.95880E-03 Markov E=    -400.4194636     t=   101926.6
Qu      26869 E=     -398.6422532797 steps=  710 RMS= 0.79380E-03 Markov E=    -400.4194517     t=   101929.4
Qu      26870 E=     -398.6422555030 steps=  577 RMS= 0.84757E-03 Markov E=    -400.4194517     t=   101931.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26871  did not converge
Qu      26871 E=     -395.1450758011 steps=  989 RMS=  4548.6     Markov E=    -398.6422555     t=   101935.9
Qu      26872 E=     -400.2046192317 steps=  579 RMS= 0.95878E-03 Markov E=    -398.6422555     t=   101938.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26873  did not converge
Qu      26873 E=     -401.3606634081 steps=  978 RMS= 0.87456E-01 Markov E=    -400.2046192     t=   101942.4
Qu      26874 E=     -399.7768703025 steps=  498 RMS= 0.77543E-03 Markov E=    -401.3606634     t=   101944.0
Qu      26875 E=     -401.2347675311 steps=  726 RMS= 0.83137E-03 Markov E=    -401.3606634     t=   101946.9
Qu      26876 E=     -399.1367663002 steps=  843 RMS= 0.82847E-03 Markov E=    -401.2347675     t=   101950.4
Qu      26877 E=     -401.2347598262 steps=  487 RMS= 0.97490E-03 Markov E=    -401.2347675     t=   101952.0
Qu      26878 E=     -392.4520570577 steps=  765 RMS= 0.95151E-03 Markov E=    -401.2347598     t=   101955.1
Qu      26879 E=     -393.1151251961 steps=  782 RMS= 0.95676E-03 Markov E=    -401.2347598     t=   101958.2
Qu      26880 E=     -395.7889422750 steps=  633 RMS= 0.68982E-03 Markov E=    -401.2347598     t=   101960.6
Qu      26881 E=     -401.2347677320 steps=  450 RMS= 0.91950E-03 Markov E=    -401.2347598     t=   101962.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26882  did not converge
Qu      26882 E=     3279.0469828509 steps=  994 RMS= 0.24485E-01 Markov E=    -401.2347677     t=   101966.5
Qu      26883 E=     -396.5901499554 steps= 1191 RMS= 0.95491E-03 Markov E=    -401.2347677     t=   101971.9
Qu      26884 E=     -388.1113145193 steps=  725 RMS= 0.87009E-03 Markov E=    -396.5901500     t=   101974.8
Qu      26885 E=     -399.0768782368 steps=  541 RMS= 0.97248E-03 Markov E=    -396.5901500     t=   101976.7
Qu      26886 E=     -399.7973172810 steps=  757 RMS= 0.91200E-03 Markov E=    -399.0768782     t=   101979.7
Qu      26887 E=     -399.7779092375 steps=  480 RMS= 0.87919E-03 Markov E=    -399.7973173     t=   101981.2
Qu      26888 E=     2985.3977693982 steps=  789 RMS= 0.97856E-03 Markov E=    -399.7779092     t=   101984.4
Qu      26889 E=     -383.2045409438 steps=  733 RMS= 0.83796E-03 Markov E=    -399.7779092     t=   101987.2
Qu      26890 E=     -387.5199977344 steps=  599 RMS= 0.63816E-03 Markov E=    -399.7779092     t=   101989.4
Qu      26891 E=     -388.7893976649 steps=  625 RMS= 0.95513E-03 Markov E=    -399.7779092     t=   101991.7
WARNING - Quench   26892  did not converge
Qu      26892 E=  1550160.1488577320 steps=10000 RMS= 0.25558E-01 Markov E=    -399.7779092     t=   102045.7
Qu      26893 E=     -381.7482390384 steps=  673 RMS= 0.96055E-03 Markov E=    -399.7779092     t=   102048.3
Qu      26894 E=     -386.3123812311 steps=  868 RMS= 0.99954E-03 Markov E=    -399.7779092     t=   102052.0
Qu      26895 E=     -402.3415304144 steps= 1155 RMS= 0.69139E-03 Markov E=    -399.7779092     t=   102056.9
Qu      26896 E=     -392.2881049278 steps=  666 RMS= 0.94279E-03 Markov E=    -402.3415304     t=   102059.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26897  did not converge
Qu      26897 E=     -390.0954665066 steps=  993 RMS= 0.24283E+08 Markov E=    -402.3415304     t=   102063.6
Qu      26898 E=     -391.5425330907 steps=  609 RMS= 0.88480E-03 Markov E=    -402.3415304     t=   102065.9
Qu      26899 E=     -402.7479962945 steps=  717 RMS= 0.88935E-03 Markov E=    -402.3415304     t=   102068.7
Qu      26900 E=     -402.2106690726 steps=  888 RMS= 0.64519E-03 Markov E=    -402.7479963     t=   102072.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      26901 E=     3289.5783193772 steps=  814 RMS= 0.96338E-03 Markov E=    -402.2106691     t=   102075.9
Qu      26902 E=     -402.1488995472 steps=  375 RMS= 0.97256E-03 Markov E=    -402.2106691     t=   102077.0
Qu      26903 E=     -392.0943154817 steps=  896 RMS= 0.96047E-03 Markov E=    -402.1488995     t=   102080.6
Qu      26904 E=     -402.1488877496 steps=  618 RMS= 0.95510E-03 Markov E=    -402.1488995     t=   102083.0
Qu      26905 E=     -402.1489152682 steps=  454 RMS= 0.82939E-03 Markov E=    -402.1488877     t=   102084.4
Qu      26906 E=     -402.1488616722 steps=  329 RMS= 0.92451E-03 Markov E=    -402.1489153     t=   102085.4
Qu      26907 E=     -378.9066992927 steps=  785 RMS= 0.96645E-03 Markov E=    -402.1488617     t=   102088.5
Qu      26908 E=     -387.4372407050 steps=  657 RMS= 0.71832E-03 Markov E=    -402.1488617     t=   102091.1
Qu      26909 E=     -384.9427388369 steps=  501 RMS= 0.98478E-03 Markov E=    -402.1488617     t=   102092.8
Qu      26910 E=     -396.2461822770 steps=  807 RMS= 0.95233E-03 Markov E=    -402.1488617     t=   102096.1
Qu      26911 E=     -402.1488945652 steps=  422 RMS= 0.75898E-03 Markov E=    -402.1488617     t=   102097.4
Qu      26912 E=     -402.1489554360 steps=  504 RMS= 0.81056E-03 Markov E=    -402.1488946     t=   102099.1
Qu      26913 E=     -402.1489040771 steps=  457 RMS= 0.83534E-03 Markov E=    -402.1489554     t=   102100.6
Qu      26914 E=     -388.6541924599 steps=  728 RMS= 0.69882E-03 Markov E=    -402.1489041     t=   102103.4
Qu      26915 E=     -401.1184081661 steps=  714 RMS= 0.95875E-03 Markov E=    -402.1489041     t=   102106.2
Qu      26916 E=     -394.5143988930 steps= 1160 RMS= 0.50749E-03 Markov E=    -401.1184082     t=   102111.3
Qu      26917 E=     -390.1521196761 steps=  835 RMS= 0.82934E-03 Markov E=    -401.1184082     t=   102114.7
Qu      26918 E=     -371.6647119227 steps=  810 RMS= 0.79621E-03 Markov E=    -401.1184082     t=   102118.1
Qu      26919 E=     -388.0293040236 steps= 1231 RMS= 0.89044E-03 Markov E=    -401.1184082     t=   102123.5
Qu      26920 E=     -402.9349167985 steps=  543 RMS= 0.92291E-03 Markov E=    -401.1184082     t=   102125.4
Qu      26921 E=     -401.3000806733 steps=  695 RMS= 0.93243E-03 Markov E=    -402.9349168     t=   102128.1
Qu      26922 E=     -384.4569823724 steps=  876 RMS= 0.92128E-03 Markov E=    -402.9349168     t=   102131.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26923  did not converge
Qu      26923 E=     -403.6319472550 steps=  993 RMS= 0.37278E-01 Markov E=    -402.9349168     t=   102136.1
Qu      26924 E=     -405.6719979754 steps=  766 RMS= 0.76256E-03 Markov E=    -403.6319473     t=   102139.2
Qu      26925 E=     -393.5611259298 steps= 1036 RMS= 0.96664E-03 Markov E=    -405.6719980     t=   102143.7
Qu      26926 E=     -405.7106821124 steps=  838 RMS= 0.81563E-03 Markov E=    -405.6719980     t=   102147.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26927  did not converge
Qu      26927 E=  1050176.9866935000 steps= 6457 RMS= 0.39025E-02 Markov E=    -405.7106821     t=   102182.1
Qu      26928 E=     -405.1248642897 steps=  752 RMS= 0.69403E-03 Markov E=    -405.7106821     t=   102185.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26929  did not converge
Qu      26929 E=     -402.6105192939 steps=  988 RMS= 0.82527     Markov E=    -405.1248643     t=   102189.5
Qu      26930 E=     -399.1470493001 steps=  678 RMS= 0.95453E-03 Markov E=    -405.1248643     t=   102192.1
WARNING - Quench   26931  did not converge
Qu      26931 E=  1007803.5963193670 steps=10000 RMS= 0.65859     Markov E=    -405.1248643     t=   102248.2
Qu      26932 E=     2091.7429220133 steps=  814 RMS= 0.88887E-03 Markov E=    -405.1248643     t=   102251.6
Qu      26933 E=     -405.1090913074 steps=  849 RMS= 0.94397E-03 Markov E=    -405.1248643     t=   102255.2
Qu      26934 E=     -405.6106706539 steps=  976 RMS= 0.74172E-03 Markov E=    -405.1090913     t=   102259.4
Qu      26935 E=     -402.9348658059 steps=  687 RMS= 0.90911E-03 Markov E=    -405.6106707     t=   102262.1
WARNING - Quench   26936  did not converge
Qu      26936 E=   996774.9096889064 steps=10000 RMS= 0.34956     Markov E=    -405.6106707     t=   102315.6
Qu      26937 E=     -405.0460211903 steps=  807 RMS= 0.65752E-03 Markov E=    -405.6106707     t=   102319.0
Qu      26938 E=     -400.1958547953 steps=  704 RMS= 0.79524E-03 Markov E=    -405.6106707     t=   102321.8
Qu      26939 E=     -405.7129979809 steps=  666 RMS= 0.87952E-03 Markov E=    -405.6106707     t=   102324.3
Qu      26940 E=     -395.1564918675 steps=  498 RMS= 0.65735E-03 Markov E=    -405.7129980     t=   102326.0
Qu      26941 E=     -396.1100688309 steps=  851 RMS= 0.75585E-03 Markov E=    -405.7129980     t=   102329.5
Qu      26942 E=     -405.7107053251 steps= 1081 RMS= 0.96986E-03 Markov E=    -405.7129980     t=   102334.3
Qu      26943 E=     -386.9538212837 steps=  497 RMS= 0.80030E-03 Markov E=    -405.7107053     t=   102336.0
Qu      26944 E=     -396.6741689509 steps=  787 RMS= 0.44700E-03 Markov E=    -405.7107053     t=   102339.2
Qu      26945 E=     -397.6914553882 steps=  858 RMS= 0.80709E-03 Markov E=    -405.7107053     t=   102342.7
WARNING - Quench   26946  did not converge
Qu      26946 E=   608304.5909822957 steps=10000 RMS=  9.7675     Markov E=    -405.7107053     t=   102397.5
Qu      26947 E=     -405.7250437672 steps=  735 RMS= 0.96038E-03 Markov E=    -405.7107053     t=   102400.5
Qu      26948 E=     3289.1283975577 steps= 1498 RMS= 0.81965E-03 Markov E=    -405.7250438     t=   102407.3
Qu      26949 E=     2976.8501959279 steps= 1458 RMS= 0.88323E-03 Markov E=    -405.7250438     t=   102414.2
Qu      26950 E=     -405.7106614042 steps=  361 RMS= 0.93066E-03 Markov E=    -405.7250438     t=   102415.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      26951 E=     -405.1261749345 steps=  769 RMS= 0.94052E-03 Markov E=    -405.7106614     t=   102418.4
Qu      26952 E=     -401.6792727966 steps=  649 RMS= 0.90566E-03 Markov E=    -405.7106614     t=   102420.9
WARNING - Quench   26953  did not converge
Qu      26953 E=   556240.1970325887 steps=10000 RMS=  2.2841     Markov E=    -405.7106614     t=   102476.2
Qu      26954 E=     -394.6615902672 steps=  756 RMS= 0.92766E-03 Markov E=    -405.7106614     t=   102479.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26955  did not converge
Qu      26955 E=   413684.4211586514 steps= 8481 RMS= 0.38211E-02 Markov E=    -405.7106614     t=   102524.6
Qu      26956 E=     -405.7106770006 steps=  448 RMS= 0.76325E-03 Markov E=    -405.7106614     t=   102526.1
Qu      26957 E=     -396.7027451157 steps=  665 RMS= 0.87240E-03 Markov E=    -405.7106770     t=   102528.7
Qu      26958 E=     -398.8310156409 steps=  779 RMS= 0.76898E-03 Markov E=    -405.7106770     t=   102531.9
Qu      26959 E=     -403.1562967941 steps=  985 RMS= 0.77921E-03 Markov E=    -398.8310156     t=   102536.3
Qu      26960 E=     -386.2115145882 steps=  895 RMS= 0.94148E-03 Markov E=    -403.1562968     t=   102540.0
Qu      26961 E=     -387.3228831663 steps=  538 RMS= 0.85248E-03 Markov E=    -403.1562968     t=   102541.9
Qu      26962 E=     -391.0059022980 steps=  989 RMS= 0.84884E-03 Markov E=    -403.1562968     t=   102546.4
Qu      26963 E=     -395.0517318797 steps=  834 RMS= 0.92488E-03 Markov E=    -403.1562968     t=   102549.9
Qu      26964 E=     -398.5707867635 steps=  474 RMS= 0.91061E-03 Markov E=    -403.1562968     t=   102551.5
Qu      26965 E=     -403.1562540916 steps=  788 RMS= 0.92661E-03 Markov E=    -403.1562968     t=   102554.7
Qu      26966 E=     -392.4680900588 steps=  637 RMS= 0.96274E-03 Markov E=    -403.1562541     t=   102557.2
Qu      26967 E=     -391.4077292132 steps=  621 RMS= 0.88245E-03 Markov E=    -403.1562541     t=   102559.6
Qu      26968 E=     -373.6777427248 steps=  795 RMS= 0.87870E-03 Markov E=    -403.1562541     t=   102563.0
Qu      26969 E=     -388.4530213432 steps=  780 RMS= 0.62610E-03 Markov E=    -403.1562541     t=   102566.2
Qu      26970 E=     -403.1562689532 steps=  472 RMS= 0.87102E-03 Markov E=    -403.1562541     t=   102567.7
Qu      26971 E=     -400.6156711625 steps=  894 RMS= 0.70986E-03 Markov E=    -403.1562690     t=   102571.5
Qu      26972 E=     -403.1563065249 steps=  734 RMS= 0.95249E-03 Markov E=    -403.1562690     t=   102574.5
Qu      26973 E=     -403.1562850960 steps=  732 RMS= 0.97161E-03 Markov E=    -403.1563065     t=   102577.4
Qu      26974 E=     -399.4515946594 steps=  898 RMS= 0.59885E-03 Markov E=    -403.1562851     t=   102581.3
Qu      26975 E=     -403.0578398101 steps=  701 RMS= 0.72890E-03 Markov E=    -403.1562851     t=   102584.1
Qu      26976 E=     2097.7469142752 steps=  551 RMS= 0.77137E-03 Markov E=    -403.0578398     t=   102586.1
Qu      26977 E=     -390.2752801158 steps=  991 RMS= 0.67265E-03 Markov E=    -403.0578398     t=   102590.3
Qu      26978 E=     -397.3633773682 steps=  757 RMS= 0.95876E-03 Markov E=    -403.0578398     t=   102593.3
Qu      26979 E=     -399.9071523041 steps= 1196 RMS= 0.95575E-03 Markov E=    -403.0578398     t=   102598.9
Qu      26980 E=     -386.6319604588 steps=  498 RMS= 0.98783E-03 Markov E=    -403.0578398     t=   102600.6
Qu      26981 E=     -398.3233430972 steps=  775 RMS= 0.97709E-03 Markov E=    -403.0578398     t=   102603.8
Qu      26982 E=     -402.2467141027 steps=  875 RMS= 0.89572E-03 Markov E=    -403.0578398     t=   102607.4
Qu      26983 E=     -403.0433012268 steps=  851 RMS= 0.82026E-03 Markov E=    -402.2467141     t=   102611.0
Qu      26984 E=     -403.1562689708 steps=  526 RMS= 0.98972E-03 Markov E=    -403.0433012     t=   102612.8
Qu      26985 E=     -403.3673143112 steps=  756 RMS= 0.61801E-03 Markov E=    -403.1562690     t=   102615.9
Qu      26986 E=     -387.8899630266 steps=  718 RMS= 0.90539E-03 Markov E=    -403.3673143     t=   102618.8
Qu      26987 E=     -403.2002996180 steps=  375 RMS= 0.88145E-03 Markov E=    -403.3673143     t=   102619.9
Qu      26988 E=     -392.7774981846 steps=  583 RMS= 0.90331E-03 Markov E=    -403.2002996     t=   102622.1
Qu      26989 E=     3281.4197210239 steps=  534 RMS= 0.70274E-03 Markov E=    -403.2002996     t=   102624.0
Qu      26990 E=     -392.7114712259 steps=  953 RMS= 0.89076E-03 Markov E=    -403.2002996     t=   102628.2
Qu      26991 E=     -369.2455050830 steps=  533 RMS= 0.93328E-03 Markov E=    -403.2002996     t=   102630.1
Qu      26992 E=     -402.9580450161 steps=  668 RMS= 0.96416E-03 Markov E=    -403.2002996     t=   102632.7
Qu      26993 E=     -392.2013313134 steps=  624 RMS= 0.86078E-03 Markov E=    -403.2002996     t=   102635.1
WARNING - Quench   26994  did not converge
Qu      26994 E=   402477.0722784353 steps=10000 RMS= 0.15869     Markov E=    -403.2002996     t=   102689.3
Qu      26995 E=     -389.9897414684 steps=  829 RMS= 0.96175E-03 Markov E=    -403.2002996     t=   102692.6
Qu      26996 E=     -393.4831023395 steps=  879 RMS= 0.91456E-03 Markov E=    -403.2002996     t=   102696.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   26997  did not converge
Qu      26997 E=   429929.0828382820 steps= 5832 RMS= 0.22136E-02 Markov E=    -403.2002996     t=   102728.0
Qu      26998 E=     -402.5290566959 steps=  858 RMS= 0.98876E-03 Markov E=    -403.2002996     t=   102731.5
Qu      26999 E=     2067.1026384245 steps=  476 RMS= 0.88871E-03 Markov E=    -403.2002996     t=   102733.1
Qu      27000 E=     6826.5376330308 steps= 1678 RMS= 0.54945E-03 Markov E=    -403.2002996     t=   102741.2
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      27001 E=     -402.6432850207 steps= 1264 RMS= 0.99003E-03 Markov E=    -403.2002996     t=   102746.9
Qu      27002 E=     -400.3138503300 steps=  557 RMS= 0.90773E-03 Markov E=    -402.6432850     t=   102748.9
Qu      27003 E=     -400.3038929478 steps=  544 RMS= 0.94456E-03 Markov E=    -400.3138503     t=   102750.9
Qu      27004 E=     -398.3683748933 steps=  728 RMS= 0.98383E-03 Markov E=    -400.3038929     t=   102753.8
Qu      27005 E=     -402.3978343176 steps=  795 RMS= 0.96466E-03 Markov E=    -400.3038929     t=   102757.1
Qu      27006 E=     -394.7684260422 steps=  641 RMS= 0.64694E-03 Markov E=    -402.3978343     t=   102759.5
Qu      27007 E=     -390.4891686646 steps=  829 RMS= 0.91142E-03 Markov E=    -402.3978343     t=   102762.9
Qu      27008 E=     -399.7522481247 steps=  701 RMS= 0.98720E-03 Markov E=    -402.3978343     t=   102765.6
Qu      27009 E=     -386.6892518120 steps=  533 RMS= 0.98922E-03 Markov E=    -402.3978343     t=   102767.4
Qu      27010 E=     -402.5822345024 steps=  489 RMS= 0.99859E-03 Markov E=    -402.3978343     t=   102769.1
Qu      27011 E=     -398.3111921428 steps=  667 RMS= 0.91980E-03 Markov E=    -402.5822345     t=   102771.7
Qu      27012 E=     -401.6742813602 steps=  469 RMS= 0.93478E-03 Markov E=    -402.5822345     t=   102773.2
Qu      27013 E=     -402.5905901216 steps=  671 RMS= 0.84599E-03 Markov E=    -402.5822345     t=   102775.8
Qu      27014 E=     3303.4226445754 steps=  505 RMS= 0.93544E-03 Markov E=    -402.5905901     t=   102777.6
Qu      27015 E=     -396.4712811825 steps=  497 RMS= 0.86470E-03 Markov E=    -402.5905901     t=   102779.3
Qu      27016 E=     -398.4916347631 steps=  953 RMS= 0.94571E-03 Markov E=    -402.5905901     t=   102783.5
Qu      27017 E=     -380.4955096735 steps=  975 RMS= 0.83766E-03 Markov E=    -402.5905901     t=   102787.6
Qu      27018 E=     -402.1842368300 steps= 1194 RMS= 0.67241E-03 Markov E=    -402.5905901     t=   102792.9
Qu      27019 E=     -392.4489132590 steps=  692 RMS= 0.73635E-03 Markov E=    -402.1842368     t=   102795.5
Qu      27020 E=     -396.2107049677 steps=  968 RMS= 0.80230E-03 Markov E=    -402.1842368     t=   102799.6
Qu      27021 E=     -396.5486018229 steps=  552 RMS= 0.91610E-03 Markov E=    -402.1842368     t=   102801.6
Qu      27022 E=     -402.1841408105 steps=  496 RMS= 0.98489E-03 Markov E=    -402.1842368     t=   102803.3
Qu      27023 E=     -393.6793895823 steps=  471 RMS= 0.69709E-03 Markov E=    -402.1841408     t=   102804.8
Qu      27024 E=     -396.4628326544 steps=  834 RMS= 0.69087E-03 Markov E=    -402.1841408     t=   102808.3
Qu      27025 E=     -389.3602982691 steps=  661 RMS= 0.78134E-03 Markov E=    -402.1841408     t=   102811.0
Qu      27026 E=     -401.5304770078 steps=  788 RMS= 0.64113E-03 Markov E=    -402.1841408     t=   102814.1
Qu      27027 E=     -401.2551890299 steps=  725 RMS= 0.96190E-03 Markov E=    -401.5304770     t=   102817.1
Qu      27028 E=     -401.0333427486 steps=  657 RMS= 0.96862E-03 Markov E=    -401.2551890     t=   102819.6
Qu      27029 E=     -395.6115557574 steps=  501 RMS= 0.97523E-03 Markov E=    -401.0333427     t=   102821.3
Qu      27030 E=     -388.8405351209 steps=  666 RMS= 0.88750E-03 Markov E=    -401.0333427     t=   102823.9
Qu      27031 E=     -392.7413836838 steps=  815 RMS= 0.90707E-03 Markov E=    -401.0333427     t=   102827.3
Qu      27032 E=     -383.7701401828 steps=  984 RMS= 0.78583E-03 Markov E=    -401.0333427     t=   102831.5
Qu      27033 E=     -396.6261884252 steps=  452 RMS= 0.87596E-03 Markov E=    -401.0333427     t=   102833.0
Qu      27034 E=     -394.5767981789 steps=  428 RMS= 0.79339E-03 Markov E=    -401.0333427     t=   102834.3
Qu      27035 E=     -401.2045270247 steps=  852 RMS= 0.79338E-03 Markov E=    -401.0333427     t=   102837.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27036  did not converge
Qu      27036 E=     -394.6491026400 steps=  993 RMS= 0.10941     Markov E=    -401.2045270     t=   102842.0
Qu      27037 E=     -390.5505347219 steps=  627 RMS= 0.70545E-03 Markov E=    -401.2045270     t=   102844.3
WARNING - Quench   27038  did not converge
Qu      27038 E=  1007536.6375397390 steps=10000 RMS=  5.1460     Markov E=    -401.2045270     t=   102899.2
Qu      27039 E=     -401.2551721116 steps=  358 RMS= 0.77188E-03 Markov E=    -401.2045270     t=   102900.3
Qu      27040 E=     2086.6460642147 steps=  814 RMS= 0.84707E-03 Markov E=    -401.2551721     t=   102903.6
Qu      27041 E=     -392.7761765608 steps= 1105 RMS= 0.94652E-03 Markov E=    -401.2551721     t=   102908.6
Qu      27042 E=     -380.2195937552 steps=  975 RMS= 0.85510E-03 Markov E=    -401.2551721     t=   102912.8
Qu      27043 E=     -396.0211271737 steps=  476 RMS= 0.88306E-03 Markov E=    -401.2551721     t=   102914.4
Qu      27044 E=     -401.2202291811 steps=  774 RMS= 0.95890E-03 Markov E=    -401.2551721     t=   102917.6
Qu      27045 E=     -399.3266018845 steps=  819 RMS= 0.97696E-03 Markov E=    -401.2202292     t=   102920.9
Qu      27046 E=     -399.3063365907 steps=  440 RMS= 0.93690E-03 Markov E=    -399.3266019     t=   102922.3
Qu      27047 E=     -396.8576943221 steps=  768 RMS= 0.81187E-03 Markov E=    -399.3063366     t=   102925.5
Qu      27048 E=     -393.7140799767 steps=  584 RMS= 0.95301E-03 Markov E=    -399.3063366     t=   102927.6
Qu      27049 E=     -401.2552045807 steps=  589 RMS= 0.98090E-03 Markov E=    -393.7140800     t=   102929.8
Qu      27050 E=     -399.3064841382 steps=  774 RMS= 0.74366E-03 Markov E=    -401.2552046     t=   102933.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27051 E=     -396.6357588935 steps=  706 RMS= 0.87019E-03 Markov E=    -401.2552046     t=   102935.9
Qu      27052 E=     -396.2164909388 steps=  900 RMS= 0.68269E-03 Markov E=    -401.2552046     t=   102939.6
Qu      27053 E=     -386.8290692987 steps=  760 RMS= 0.94723E-03 Markov E=    -401.2552046     t=   102942.8
Qu      27054 E=     -401.2552137079 steps=  683 RMS= 0.76946E-03 Markov E=    -401.2552046     t=   102945.5
Qu      27055 E=     -397.7432473367 steps=  480 RMS= 0.95421E-03 Markov E=    -401.2552137     t=   102947.1
Qu      27056 E=     -392.3607021299 steps=  986 RMS= 0.84939E-03 Markov E=    -401.2552137     t=   102951.5
Qu      27057 E=     -385.1458893698 steps=  559 RMS= 0.87979E-03 Markov E=    -401.2552137     t=   102953.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27058  did not converge
Qu      27058 E=     -393.7976765917 steps=  994 RMS=  2.0190     Markov E=    -401.2552137     t=   102957.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27059  did not converge
Qu      27059 E=   606430.3699158197 steps= 8445 RMS= 0.64661E-02 Markov E=    -401.2552137     t=   103004.9
TRP  11 in SEG  1 has failed the amide bond check with angle66.251 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      27060 E=     -401.2552017075 steps=  531 RMS= 0.99056E-03 Markov E=    -401.2552137     t=   103006.8
Qu      27061 E=     -396.9318790180 steps=  715 RMS= 0.97162E-03 Markov E=    -401.2552017     t=   103009.7
Qu      27062 E=     -401.2552228920 steps=  609 RMS= 0.73347E-03 Markov E=    -401.2552017     t=   103012.0
Qu      27063 E=     -393.5229828776 steps=  646 RMS= 0.96254E-03 Markov E=    -401.2552229     t=   103014.5
Qu      27064 E=     -401.2848001424 steps=  779 RMS= 0.94285E-03 Markov E=    -401.2552229     t=   103017.6
Qu      27065 E=     -386.5868858839 steps=  522 RMS= 0.88832E-03 Markov E=    -401.2848001     t=   103019.5
Qu      27066 E=     -396.2965643977 steps=  895 RMS= 0.54329E-03 Markov E=    -401.2848001     t=   103023.3
Qu      27067 E=     -385.7030204142 steps=  770 RMS= 0.98480E-03 Markov E=    -401.2848001     t=   103026.4
Qu      27068 E=     -377.2186863730 steps= 1125 RMS= 0.94092E-03 Markov E=    -401.2848001     t=   103031.2
WARNING - Quench   27069  did not converge
Qu      27069 E=   943203.8386636120 steps=10000 RMS= 0.96118     Markov E=    -401.2848001     t=   103083.9
Qu      27070 E=     -396.5180186400 steps=  632 RMS= 0.98234E-03 Markov E=    -401.2848001     t=   103086.3
Qu      27071 E=     -396.8577803733 steps=  932 RMS= 0.82202E-03 Markov E=    -401.2848001     t=   103090.3
Qu      27072 E=     -394.2991315370 steps=  627 RMS= 0.64609E-03 Markov E=    -401.2848001     t=   103092.6
Qu      27073 E=     -382.9196510798 steps=  736 RMS= 0.92463E-03 Markov E=    -401.2848001     t=   103095.5
Qu      27074 E=     -387.8988965136 steps=  955 RMS= 0.81696E-03 Markov E=    -401.2848001     t=   103099.6
Qu      27075 E=     -402.1841952073 steps=  390 RMS= 0.99977E-03 Markov E=    -401.2848001     t=   103100.8
Qu      27076 E=     -377.9047262423 steps=  877 RMS= 0.84638E-03 Markov E=    -402.1841952     t=   103104.4
Qu      27077 E=     -387.4932845041 steps=  410 RMS= 0.91535E-03 Markov E=    -402.1841952     t=   103105.6
Qu      27078 E=     -394.8565824115 steps= 1204 RMS= 0.99792E-03 Markov E=    -402.1841952     t=   103110.9
Qu      27079 E=     -392.4491297830 steps=  739 RMS= 0.75185E-03 Markov E=    -402.1841952     t=   103113.7
Qu      27080 E=     -392.0996457946 steps=  608 RMS= 0.97648E-03 Markov E=    -402.1841952     t=   103116.0
Qu      27081 E=     -397.7006990928 steps=  863 RMS= 0.69459E-03 Markov E=    -402.1841952     t=   103119.7
Qu      27082 E=     -389.1068555847 steps=  495 RMS= 0.75029E-03 Markov E=    -402.1841952     t=   103121.3
Qu      27083 E=     -388.7872736228 steps=  462 RMS= 0.95758E-03 Markov E=    -402.1841952     t=   103122.9
Qu      27084 E=     -396.0320837775 steps=  548 RMS= 0.96771E-03 Markov E=    -402.1841952     t=   103124.8
Qu      27085 E=     2982.4140753517 steps=  841 RMS= 0.70768E-03 Markov E=    -402.1841952     t=   103128.3
Qu      27086 E=     -392.1689823814 steps=  839 RMS= 0.88381E-03 Markov E=    -402.1841952     t=   103131.8
Qu      27087 E=     -391.5517290679 steps=  528 RMS= 0.90232E-03 Markov E=    -402.1841952     t=   103133.5
Qu      27088 E=     -396.0885567125 steps=  926 RMS= 0.93606E-03 Markov E=    -402.1841952     t=   103137.2
Qu      27089 E=     -396.2124970669 steps=  757 RMS= 0.99015E-03 Markov E=    -396.0885567     t=   103140.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27090  did not converge
Qu      27090 E=   393749.4962098032 steps=  234 RMS=  125.26     Markov E=    -396.2124971     t=   103141.7
TRP   9 in SEG  1 has undergone CA inversion. IICD=    95
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      27091 E=     -386.7673442455 steps=  816 RMS= 0.63521E-03 Markov E=    -396.2124971     t=   103145.1
Qu      27092 E=     -370.5798253420 steps=  856 RMS= 0.92557E-03 Markov E=    -396.2124971     t=   103148.6
Qu      27093 E=     -387.2861532136 steps=  629 RMS= 0.91376E-03 Markov E=    -396.2124971     t=   103150.9
Qu      27094 E=     -387.5331152273 steps=  707 RMS= 0.87010E-03 Markov E=    -396.2124971     t=   103153.6
Qu      27095 E=     -391.0719735718 steps=  857 RMS= 0.59807E-03 Markov E=    -396.2124971     t=   103157.2
Qu      27096 E=     -382.8654071459 steps=  946 RMS= 0.95823E-03 Markov E=    -396.2124971     t=   103161.3
Qu      27097 E=     -396.2124991587 steps=  535 RMS= 0.79421E-03 Markov E=    -396.2124971     t=   103163.1
Qu      27098 E=     -386.9440933433 steps=  729 RMS= 0.81314E-03 Markov E=    -396.2124992     t=   103166.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27099  did not converge
Qu      27099 E=     -382.0260598843 steps=  992 RMS=  2032.2     Markov E=    -396.2124992     t=   103170.3
Qu      27100 E=     -384.5931538201 steps=  631 RMS= 0.72265E-03 Markov E=    -396.2124992     t=   103172.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      27101 E=     -386.0157607813 steps=  750 RMS= 0.97614E-03 Markov E=    -396.2124992     t=   103175.8
Qu      27102 E=     -396.0185543063 steps= 1078 RMS= 0.92471E-03 Markov E=    -396.2124992     t=   103180.4
Qu      27103 E=     -383.1236671723 steps=  615 RMS= 0.82919E-03 Markov E=    -396.0185543     t=   103182.7
Qu      27104 E=     -396.0185562748 steps=  525 RMS= 0.93906E-03 Markov E=    -396.0185543     t=   103184.5
Qu      27105 E=     -393.0852323654 steps=  511 RMS= 0.80266E-03 Markov E=    -396.0185563     t=   103186.2
Qu      27106 E=     -395.9375001654 steps=  905 RMS= 0.73904E-03 Markov E=    -396.0185563     t=   103189.8
Qu      27107 E=     -398.6640219316 steps=  808 RMS= 0.97403E-03 Markov E=    -395.9375002     t=   103193.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27108  did not converge
Qu      27108 E=   552309.7332783173 steps= 8217 RMS= 0.36827E-02 Markov E=    -398.6640219     t=   103238.4
Qu      27109 E=     -391.2517176819 steps=  642 RMS= 0.72147E-03 Markov E=    -398.6640219     t=   103240.9
Qu      27110 E=     -382.4425102940 steps=  889 RMS= 0.92048E-03 Markov E=    -398.6640219     t=   103244.6
Qu      27111 E=     -398.6639943108 steps=  426 RMS= 0.98719E-03 Markov E=    -398.6640219     t=   103246.0
Qu      27112 E=     -398.0003987746 steps=  716 RMS= 0.70814E-03 Markov E=    -398.6639943     t=   103248.9
Qu      27113 E=     3281.7525348033 steps=  706 RMS= 0.87462E-03 Markov E=    -398.0003988     t=   103251.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27114  did not converge
Qu      27114 E=   403145.4912494219 steps= 9602 RMS= 0.31633E-02 Markov E=    -398.0003988     t=   103303.6
Qu      27115 E=     -381.3187860849 steps=  437 RMS= 0.88427E-03 Markov E=    -398.0003988     t=   103305.0
Qu      27116 E=     -393.4621215820 steps=  812 RMS= 0.99444E-03 Markov E=    -398.0003988     t=   103308.5
Qu      27117 E=   147645.0384036345 steps= 4448 RMS= 0.71134E-03 Markov E=    -398.0003988     t=   103332.4
Qu      27118 E=     -395.8702884260 steps=  778 RMS= 0.98066E-03 Markov E=    -398.0003988     t=   103335.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27119  did not converge
Qu      27119 E=   557935.9006391302 steps= 7410 RMS= 0.81930E-02 Markov E=    -398.0003988     t=   103376.3
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      27120 E=     -394.5915422631 steps=  802 RMS= 0.89387E-03 Markov E=    -398.0003988     t=   103379.7
Qu      27121 E=     -394.5916609399 steps=  701 RMS= 0.68411E-03 Markov E=    -398.0003988     t=   103382.4
Qu      27122 E=     -395.9093508694 steps=  644 RMS= 0.94242E-03 Markov E=    -394.5916609     t=   103384.9
Qu      27123 E=     -395.9091924328 steps=  533 RMS= 0.81511E-03 Markov E=    -395.9093509     t=   103386.7
Qu      27124 E=     -393.8193401472 steps=  698 RMS= 0.77828E-03 Markov E=    -395.9091924     t=   103389.5
Qu      27125 E=     -403.7168036515 steps= 1123 RMS= 0.68568E-03 Markov E=    -395.9091924     t=   103394.5
Qu      27126 E=     -392.1704647001 steps=  956 RMS= 0.91505E-03 Markov E=    -403.7168037     t=   103398.2
Qu      27127 E=     -403.7167989710 steps=  641 RMS= 0.87551E-03 Markov E=    -403.7168037     t=   103400.7
Qu      27128 E=     -403.7173188148 steps=  735 RMS= 0.88785E-03 Markov E=    -403.7167990     t=   103403.7
Qu      27129 E=     -383.8680501550 steps=  707 RMS= 0.94055E-03 Markov E=    -403.7173188     t=   103406.6
Qu      27130 E=     -398.5165748836 steps=  387 RMS= 0.93658E-03 Markov E=    -403.7173188     t=   103407.8
Qu      27131 E=     -401.7605518191 steps=  548 RMS= 0.69981E-03 Markov E=    -403.7173188     t=   103409.7
Qu      27132 E=     -403.7167956230 steps=  439 RMS= 0.98356E-03 Markov E=    -403.7173188     t=   103411.1
Qu      27133 E=     -403.7168073757 steps=  435 RMS= 0.99272E-03 Markov E=    -403.7167956     t=   103412.5
Qu      27134 E=     -398.8556505099 steps=  742 RMS= 0.69087E-03 Markov E=    -403.7168074     t=   103415.6
Qu      27135 E=     -398.0449582430 steps=  725 RMS= 0.97510E-03 Markov E=    -403.7168074     t=   103418.5
Qu      27136 E=     -397.6242234603 steps=  830 RMS= 0.91851E-03 Markov E=    -403.7168074     t=   103421.9
Qu      27137 E=     -401.1201418125 steps=  941 RMS= 0.98263E-03 Markov E=    -403.7168074     t=   103425.9
Qu      27138 E=     -387.4009159742 steps=  508 RMS= 0.75842E-03 Markov E=    -403.7168074     t=   103427.6
Qu      27139 E=     -403.3296158376 steps=  760 RMS= 0.91183E-03 Markov E=    -403.7168074     t=   103430.7
Qu      27140 E=     -396.9620017561 steps=  881 RMS= 0.78041E-03 Markov E=    -403.3296158     t=   103434.3
Qu      27141 E=     -374.1316757474 steps=  720 RMS= 0.91182E-03 Markov E=    -403.3296158     t=   103437.1
Qu      27142 E=     -392.2156977830 steps=  673 RMS= 0.93434E-03 Markov E=    -403.3296158     t=   103439.8
Qu      27143 E=     -386.3503936957 steps=  821 RMS= 0.89824E-03 Markov E=    -403.3296158     t=   103443.2
Qu      27144 E=     -384.2487744002 steps=  873 RMS= 0.96245E-03 Markov E=    -403.3296158     t=   103447.0
Qu      27145 E=     -397.3190117455 steps=  693 RMS= 0.70389E-03 Markov E=    -403.3296158     t=   103449.7
Qu      27146 E=     -403.7167958866 steps=  486 RMS= 0.94298E-03 Markov E=    -403.3296158     t=   103451.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27147  did not converge
Qu      27147 E=   405321.8523080848 steps= 7318 RMS= 0.32879E-02 Markov E=    -403.7167959     t=   103491.1
Qu      27148 E=     -403.7167987027 steps=  705 RMS= 0.57137E-03 Markov E=    -403.7167959     t=   103493.9
Qu      27149 E=     -396.5127370346 steps=  696 RMS= 0.86561E-03 Markov E=    -403.7167987     t=   103496.6
Qu      27150 E=     -391.1503964447 steps=  640 RMS= 0.94846E-03 Markov E=    -403.7167987     t=   103499.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27151 E=     -394.5801971536 steps=  475 RMS= 0.98770E-03 Markov E=    -403.7167987     t=   103500.7
Qu      27152 E=     -400.3152104769 steps=  693 RMS= 0.92799E-03 Markov E=    -403.7167987     t=   103503.4
Qu      27153 E=     2968.2296798613 steps=  672 RMS= 0.92962E-03 Markov E=    -403.7167987     t=   103506.0
Qu      27154 E=     -403.7167993996 steps=  433 RMS= 0.92749E-03 Markov E=    -403.7167987     t=   103507.4
Qu      27155 E=     -395.3070060051 steps=  500 RMS= 0.97984E-03 Markov E=    -403.7167994     t=   103509.1
Qu      27156 E=     -395.4563017062 steps=  633 RMS= 0.90042E-03 Markov E=    -403.7167994     t=   103511.5
Qu      27157 E=     -392.3232821730 steps= 1166 RMS= 0.92100E-03 Markov E=    -403.7167994     t=   103516.7
Qu      27158 E=     -396.4457197075 steps=  699 RMS= 0.91971E-03 Markov E=    -403.7167994     t=   103519.5
Qu      27159 E=     -389.0859186076 steps=  731 RMS= 0.98725E-03 Markov E=    -403.7167994     t=   103522.2
Qu      27160 E=     -379.0195519328 steps=  849 RMS= 0.76519E-03 Markov E=    -403.7167994     t=   103525.7
Qu      27161 E=     -392.8953891871 steps=  894 RMS= 0.87991E-03 Markov E=    -403.7167994     t=   103529.5
Qu      27162 E=     -403.7168024225 steps=  424 RMS= 0.90071E-03 Markov E=    -403.7167994     t=   103530.8
Qu      27163 E=     -381.9966619794 steps=  758 RMS= 0.79513E-03 Markov E=    -403.7168024     t=   103533.9
Qu      27164 E=     -386.1537804710 steps=  791 RMS= 0.65854E-03 Markov E=    -403.7168024     t=   103537.0
Qu      27165 E=     -395.9818562456 steps=  623 RMS= 0.88705E-03 Markov E=    -403.7168024     t=   103539.4
Qu      27166 E=     -386.9541318017 steps=  537 RMS= 0.59090E-03 Markov E=    -403.7168024     t=   103541.3
Qu      27167 E=     -393.7551935802 steps=  605 RMS= 0.98512E-03 Markov E=    -403.7168024     t=   103543.5
Qu      27168 E=     -393.3637263955 steps=  613 RMS= 0.87975E-03 Markov E=    -403.7168024     t=   103545.8
Qu      27169 E=     2090.8116320253 steps=  736 RMS= 0.99391E-03 Markov E=    -403.7168024     t=   103548.7
Qu      27170 E=     -400.9859179541 steps=  529 RMS= 0.85172E-03 Markov E=    -403.7168024     t=   103550.6
Qu      27171 E=     -403.7434010101 steps=  587 RMS= 0.99779E-03 Markov E=    -403.7168024     t=   103552.7
Qu      27172 E=     -403.2166543869 steps=  859 RMS= 0.81031E-03 Markov E=    -403.7434010     t=   103556.3
Qu      27173 E=     -395.0269834671 steps=  562 RMS= 0.89983E-03 Markov E=    -403.2166544     t=   103558.2
WARNING - Quench   27174  did not converge
Qu      27174 E=   969765.2691615091 steps=10000 RMS= 0.23923     Markov E=    -403.2166544     t=   103611.3
Qu      27175 E=     -403.7167624829 steps=  471 RMS= 0.96713E-03 Markov E=    -403.2166544     t=   103612.8
Qu      27176 E=     -400.3493196260 steps=  913 RMS= 0.76243E-03 Markov E=    -403.7167625     t=   103616.6
Qu      27177 E=     -401.7605542845 steps=  795 RMS= 0.87188E-03 Markov E=    -403.7167625     t=   103619.9
Qu      27178 E=     -384.8399036713 steps=  730 RMS= 0.81404E-03 Markov E=    -403.7167625     t=   103622.9
Qu      27179 E=     -403.7167936458 steps=  583 RMS= 0.90102E-03 Markov E=    -403.7167625     t=   103625.0
Qu      27180 E=     -391.8455167252 steps=  696 RMS= 0.98917E-03 Markov E=    -403.7167936     t=   103627.7
Qu      27181 E=     -375.5818235382 steps=  814 RMS= 0.87928E-03 Markov E=    -403.7167936     t=   103631.0
Qu      27182 E=     2982.3810694181 steps=  594 RMS= 0.96866E-03 Markov E=    -403.7167936     t=   103633.1
Qu      27183 E=     -388.0872191676 steps=  554 RMS= 0.98141E-03 Markov E=    -403.7167936     t=   103635.1
Qu      27184 E=     -403.6621316297 steps=  768 RMS= 0.92577E-03 Markov E=    -403.7167936     t=   103638.2
Qu      27185 E=     2079.5276594151 steps=  699 RMS= 0.93209E-03 Markov E=    -403.6621316     t=   103641.0
Qu      27186 E=     -401.1165096446 steps=  628 RMS= 0.91343E-03 Markov E=    -403.6621316     t=   103643.4
Qu      27187 E=     -398.8887576574 steps=  849 RMS= 0.93106E-03 Markov E=    -403.6621316     t=   103646.9
Qu      27188 E=     -403.7168016726 steps=  501 RMS= 0.89213E-03 Markov E=    -403.6621316     t=   103648.7
Qu      27189 E=     -374.6551526043 steps= 1359 RMS= 0.78301E-03 Markov E=    -403.7168017     t=   103655.0
Qu      27190 E=     -400.9859155904 steps=  451 RMS= 0.97670E-03 Markov E=    -403.7168017     t=   103656.5
Qu      27191 E=     -388.5018944769 steps=  920 RMS= 0.91899E-03 Markov E=    -403.7168017     t=   103660.3
Qu      27192 E=     -403.7221667744 steps=  861 RMS= 0.98912E-03 Markov E=    -403.7168017     t=   103663.9
Qu      27193 E=     -396.5127108099 steps=  700 RMS= 0.74306E-03 Markov E=    -403.7221668     t=   103666.6
Qu      27194 E=     -395.5048070075 steps=  743 RMS= 0.97985E-03 Markov E=    -403.7221668     t=   103669.6
Qu      27195 E=     -392.7100364717 steps=  516 RMS= 0.92025E-03 Markov E=    -403.7221668     t=   103671.4
Qu      27196 E=     2810.5259305781 steps=  812 RMS= 0.95940E-03 Markov E=    -403.7221668     t=   103674.7
Qu      27197 E=     -403.7179781671 steps=  529 RMS= 0.78816E-03 Markov E=    -403.7221668     t=   103676.6
Qu      27198 E=     -399.9651264821 steps=  814 RMS= 0.76048E-03 Markov E=    -403.7179782     t=   103680.0
Qu      27199 E=     -392.6973206119 steps= 1249 RMS= 0.63241E-03 Markov E=    -403.7179782     t=   103685.5
Qu      27200 E=     -403.7167957054 steps=  603 RMS= 0.94588E-03 Markov E=    -403.7179782     t=   103687.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      27201 E=     -391.2679200636 steps=  877 RMS= 0.88024E-03 Markov E=    -403.7167957     t=   103691.6
Qu      27202 E=     -398.6143781502 steps=  743 RMS= 0.96586E-03 Markov E=    -403.7167957     t=   103694.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27203  did not converge
Qu      27203 E=     -396.6831243363 steps=  990 RMS=  45.585     Markov E=    -403.7167957     t=   103698.9
Qu      27204 E=     -403.7167661917 steps=  865 RMS= 0.98133E-03 Markov E=    -403.7167957     t=   103702.6
Qu      27205 E=     -403.8295850151 steps=  524 RMS= 0.95335E-03 Markov E=    -403.7167662     t=   103704.5
Qu      27206 E=     -403.8296016085 steps=  738 RMS= 0.85934E-03 Markov E=    -403.8295850     t=   103707.5
Qu      27207 E=     -403.8296127702 steps=  547 RMS= 0.99524E-03 Markov E=    -403.8296016     t=   103709.5
Qu      27208 E=     -396.5123675018 steps=  491 RMS= 0.74703E-03 Markov E=    -403.8296128     t=   103711.2
Qu      27209 E=     -403.8296148599 steps= 1089 RMS= 0.78850E-03 Markov E=    -403.8296128     t=   103715.9
Qu      27210 E=     -395.0553493882 steps= 1013 RMS= 0.88916E-03 Markov E=    -403.8296149     t=   103720.3
Qu      27211 E=     -403.8296177420 steps=  631 RMS= 0.78537E-03 Markov E=    -403.8296149     t=   103722.8
Qu      27212 E=     -403.8296175500 steps=  852 RMS= 0.85545E-03 Markov E=    -403.8296177     t=   103726.5
Qu      27213 E=     -403.8296103267 steps=  430 RMS= 0.70410E-03 Markov E=    -403.8296175     t=   103727.8
Qu      27214 E=     -403.8745485906 steps=  945 RMS= 0.90370E-03 Markov E=    -403.8296103     t=   103732.0
Qu      27215 E=     -403.8296111073 steps=  485 RMS= 0.85267E-03 Markov E=    -403.8745486     t=   103733.6
Qu      27216 E=     -403.8296062934 steps=  427 RMS= 0.97614E-03 Markov E=    -403.8296111     t=   103734.9
Qu      27217 E=     -403.9241976583 steps=  543 RMS= 0.82632E-03 Markov E=    -403.8296063     t=   103736.9
Qu      27218 E=     -403.9241943175 steps=  488 RMS= 0.88114E-03 Markov E=    -403.9241977     t=   103738.5
Qu      27219 E=     -372.0504904913 steps= 1050 RMS= 0.92678E-03 Markov E=    -403.9241943     t=   103743.0
Qu      27220 E=     -394.6375075973 steps=  795 RMS= 0.84891E-03 Markov E=    -403.9241943     t=   103746.3
Qu      27221 E=     1189.8449908656 steps=  527 RMS= 0.98422E-03 Markov E=    -403.9241943     t=   103748.1
Qu      27222 E=     -391.6200060010 steps=  671 RMS= 0.78351E-03 Markov E=    -403.9241943     t=   103750.6
Qu      27223 E=     -403.9241920320 steps=  500 RMS= 0.95149E-03 Markov E=    -403.9241943     t=   103752.3
Qu      27224 E=     -402.1706006124 steps= 1061 RMS= 0.90551E-03 Markov E=    -403.9241920     t=   103757.1
Qu      27225 E=     -396.5013052360 steps=  805 RMS= 0.94043E-03 Markov E=    -403.9241920     t=   103760.4
Qu      27226 E=     -394.4126736961 steps=  867 RMS= 0.90486E-03 Markov E=    -403.9241920     t=   103763.8
Qu      27227 E=     -396.5873011754 steps=  868 RMS= 0.68511E-03 Markov E=    -403.9241920     t=   103767.4
Qu      27228 E=     -403.3391990349 steps=  419 RMS= 0.94769E-03 Markov E=    -403.9241920     t=   103768.7
WARNING - Quench   27229  did not converge
Qu      27229 E=  1007534.4793441870 steps=10000 RMS=  2.2493     Markov E=    -403.3391990     t=   103823.4
Qu      27230 E=     -391.9012676418 steps=  681 RMS= 0.84998E-03 Markov E=    -403.3391990     t=   103826.1
Qu      27231 E=     -392.1269101516 steps=  662 RMS= 0.96944E-03 Markov E=    -403.3391990     t=   103828.7
Qu      27232 E=     -403.3391796571 steps=  482 RMS= 0.86788E-03 Markov E=    -403.3391990     t=   103830.3
Qu      27233 E=     -403.3391873829 steps=  502 RMS= 0.82101E-03 Markov E=    -403.3391797     t=   103832.1
Qu      27234 E=     -398.5675280996 steps=  609 RMS= 0.93612E-03 Markov E=    -403.3391874     t=   103834.3
Qu      27235 E=     -396.9710170574 steps=  438 RMS= 0.95797E-03 Markov E=    -403.3391874     t=   103835.7
Qu      27236 E=     -389.5986688723 steps=  788 RMS= 0.91956E-03 Markov E=    -403.3391874     t=   103838.8
Qu      27237 E=     -393.9178615697 steps=  592 RMS= 0.94228E-03 Markov E=    -403.3391874     t=   103840.9
Qu      27238 E=     -400.4883288901 steps=  746 RMS= 0.88519E-03 Markov E=    -403.3391874     t=   103844.0
Qu      27239 E=     2082.6472792470 steps=  764 RMS= 0.95721E-03 Markov E=    -403.3391874     t=   103847.1
Qu      27240 E=     -393.2297606678 steps=  621 RMS= 0.86169E-03 Markov E=    -403.3391874     t=   103849.4
Qu      27241 E=     -401.3571610327 steps=  656 RMS= 0.95034E-03 Markov E=    -403.3391874     t=   103851.9
Qu      27242 E=     -389.9730668734 steps=  672 RMS= 0.98715E-03 Markov E=    -403.3391874     t=   103854.4
Qu      27243 E=     -390.2944704807 steps=  923 RMS= 0.97490E-03 Markov E=    -403.3391874     t=   103858.3
Qu      27244 E=     -401.1858040002 steps=  427 RMS= 0.95504E-03 Markov E=    -403.3391874     t=   103859.6
Qu      27245 E=     -401.1857982125 steps=  454 RMS= 0.86396E-03 Markov E=    -401.1858040     t=   103861.1
WARNING - Quench   27246  did not converge
Qu      27246 E=   429183.9545325773 steps=10000 RMS=  1.6437     Markov E=    -401.1857982     t=   103914.3
WARNING - Quench   27247  did not converge
Qu      27247 E=  1264024.4138242680 steps=10000 RMS=  2.2848     Markov E=    -401.1857982     t=   103969.1
Qu      27248 E=     -401.0554238355 steps=  942 RMS= 0.94160E-03 Markov E=    -401.1857982     t=   103973.1
Qu      27249 E=     -385.0407406857 steps= 1010 RMS= 0.87323E-03 Markov E=    -401.1857982     t=   103977.5
Qu      27250 E=     2105.8944714757 steps=  678 RMS= 0.81219E-03 Markov E=    -401.1857982     t=   103980.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27251 E=     -397.6931954267 steps=  755 RMS= 0.76167E-03 Markov E=    -401.1857982     t=   103983.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27252  did not converge
Qu      27252 E=     -400.5602349955 steps=  992 RMS= 0.66998E-01 Markov E=    -401.1857982     t=   103987.6
Qu      27253 E=     -395.2433657386 steps=  784 RMS= 0.95886E-03 Markov E=    -401.1857982     t=   103990.7
Qu      27254 E=     -401.1858129909 steps=  638 RMS= 0.94605E-03 Markov E=    -401.1857982     t=   103993.1
Qu      27255 E=     -401.1857911926 steps=  709 RMS= 0.92173E-03 Markov E=    -401.1858130     t=   103996.0
Qu      27256 E=     -401.1876985108 steps=  504 RMS= 0.93919E-03 Markov E=    -401.1857912     t=   103997.7
Qu      27257 E=     -400.9244230011 steps=  658 RMS= 0.65062E-03 Markov E=    -401.1876985     t=   104000.3
Qu      27258 E=     -395.0103951156 steps=  599 RMS= 0.91345E-03 Markov E=    -400.9244230     t=   104002.4
Qu      27259 E=     -394.1776951945 steps=  635 RMS= 0.81539E-03 Markov E=    -400.9244230     t=   104004.7
Qu      27260 E=     -403.6543303917 steps=  686 RMS= 0.91959E-03 Markov E=    -400.9244230     t=   104007.4
Qu      27261 E=     -385.5548830351 steps=  973 RMS= 0.67914E-03 Markov E=    -403.6543304     t=   104011.5
Qu      27262 E=     -403.1311630845 steps=  504 RMS= 0.97205E-03 Markov E=    -403.6543304     t=   104013.2
Qu      27263 E=     -393.4629549452 steps=  637 RMS= 0.63388E-03 Markov E=    -403.1311631     t=   104015.5
Qu      27264 E=     -403.1311559079 steps=  680 RMS= 0.84232E-03 Markov E=    -403.1311631     t=   104018.1
Qu      27265 E=     -392.8033246587 steps=  770 RMS= 0.87568E-03 Markov E=    -403.1311559     t=   104021.3
Qu      27266 E=     -378.0830624586 steps=  623 RMS= 0.97787E-03 Markov E=    -403.1311559     t=   104023.7
Qu      27267 E=     -401.4732892108 steps= 1068 RMS= 0.89436E-03 Markov E=    -403.1311559     t=   104028.2
Qu      27268 E=   430537.5712400184 steps= 7730 RMS= 0.95721E-03 Markov E=    -403.1311559     t=   104069.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27269  did not converge
Qu      27269 E=   426680.0410079709 steps= 7535 RMS= 0.13321E-01 Markov E=    -403.1311559     t=   104110.6
Qu      27270 E=     -393.5258552562 steps=  771 RMS= 0.99514E-03 Markov E=    -403.1311559     t=   104113.6
Qu      27271 E=     -402.9334062773 steps=  861 RMS= 0.83826E-03 Markov E=    -403.1311559     t=   104117.2
Qu      27272 E=     -377.3226292104 steps= 1117 RMS= 0.92117E-03 Markov E=    -402.9334063     t=   104122.4
Qu      27273 E=     1560.1872336049 steps=  926 RMS= 0.91204E-03 Markov E=    -402.9334063     t=   104126.3
Qu      27274 E=     -394.0807196926 steps=  871 RMS= 0.97563E-03 Markov E=    -402.9334063     t=   104129.8
Qu      27275 E=     -402.5818894400 steps=  766 RMS= 0.87009E-03 Markov E=    -402.9334063     t=   104132.9
Qu      27276 E=     -400.9416058320 steps=  656 RMS= 0.97877E-03 Markov E=    -402.5818894     t=   104135.4
Qu      27277 E=     -403.1311656354 steps=  511 RMS= 0.95358E-03 Markov E=    -402.5818894     t=   104137.1
Qu      27278 E=     -401.4732541388 steps=  671 RMS= 0.98806E-03 Markov E=    -403.1311656     t=   104139.7
Qu      27279 E=     -401.3912368741 steps=  785 RMS= 0.97570E-03 Markov E=    -401.4732541     t=   104143.0
Qu      27280 E=     -383.1289225664 steps= 1062 RMS= 0.78042E-03 Markov E=    -401.4732541     t=   104147.6
Qu      27281 E=     -398.4485078313 steps=  945 RMS= 0.79580E-03 Markov E=    -401.4732541     t=   104151.5
Qu      27282 E=     -401.5169582144 steps=  667 RMS= 0.94119E-03 Markov E=    -401.4732541     t=   104154.1
Qu      27283 E=     3283.9115924968 steps= 1027 RMS= 0.82497E-03 Markov E=    -401.5169582     t=   104158.6
Qu      27284 E=     -385.9805669872 steps=  786 RMS= 0.78690E-03 Markov E=    -401.5169582     t=   104161.8
Qu      27285 E=     -403.3287093281 steps=  749 RMS= 0.85558E-03 Markov E=    -401.5169582     t=   104164.9
Qu      27286 E=     -403.1318591721 steps=  548 RMS= 0.98971E-03 Markov E=    -403.3287093     t=   104166.8
Qu      27287 E=     -398.4221288072 steps=  745 RMS= 0.97840E-03 Markov E=    -403.1318592     t=   104169.8
Qu      27288 E=     -397.2884780822 steps=  507 RMS= 0.87341E-03 Markov E=    -403.1318592     t=   104171.5
Qu      27289 E=     -388.6600154713 steps=  986 RMS= 0.79762E-03 Markov E=    -403.1318592     t=   104175.6
Qu      27290 E=     -395.7487968261 steps=  726 RMS= 0.86601E-03 Markov E=    -403.1318592     t=   104178.5
Qu      27291 E=     -403.1311772937 steps=  533 RMS= 0.98758E-03 Markov E=    -403.1318592     t=   104180.4
Qu      27292 E=     -400.3187736277 steps=  508 RMS= 0.94050E-03 Markov E=    -403.1311773     t=   104182.1
Qu      27293 E=     -392.8648618571 steps=  502 RMS= 0.98031E-03 Markov E=    -403.1311773     t=   104183.8
Qu      27294 E=     -392.5664263396 steps=  477 RMS= 0.99603E-03 Markov E=    -403.1311773     t=   104185.4
Qu      27295 E=     -386.9134557332 steps=  899 RMS= 0.94045E-03 Markov E=    -403.1311773     t=   104189.1
Qu      27296 E=     -403.1311415759 steps=  399 RMS= 0.90653E-03 Markov E=    -403.1311773     t=   104190.3
WARNING - Quench   27297  did not converge
Qu      27297 E=   604866.9819319283 steps=10000 RMS=  2.2809     Markov E=    -403.1311416     t=   104245.9
Qu      27298 E=     -403.1318438641 steps=  506 RMS= 0.84456E-03 Markov E=    -403.1311416     t=   104247.6
Qu      27299 E=     -387.0073871777 steps=  849 RMS= 0.76923E-03 Markov E=    -403.1318439     t=   104251.2
Qu      27300 E=     -401.4731906344 steps=  687 RMS= 0.90682E-03 Markov E=    -403.1318439     t=   104253.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
WARNING - Quench   27301  did not converge
Qu      27301 E=  1014342.8267300960 steps=10000 RMS=  2.8042     Markov E=    -403.1318439     t=   104308.9
Qu      27302 E=     -398.9391405070 steps=  690 RMS= 0.93472E-03 Markov E=    -403.1318439     t=   104311.5
Qu      27303 E=     -376.1104977323 steps=  712 RMS= 0.99705E-03 Markov E=    -403.1318439     t=   104314.4
Qu      27304 E=     -385.8069251804 steps=  603 RMS= 0.80506E-03 Markov E=    -403.1318439     t=   104316.4
Qu      27305 E=     -391.8168387149 steps=  859 RMS= 0.45976E-03 Markov E=    -403.1318439     t=   104319.8
Qu      27306 E=     -397.6721924177 steps=  951 RMS= 0.84545E-03 Markov E=    -403.1318439     t=   104323.9
Qu      27307 E=     -403.1367225498 steps=  630 RMS= 0.90400E-03 Markov E=    -403.1318439     t=   104326.3
Qu      27308 E=     -402.8089961395 steps=  687 RMS= 0.86763E-03 Markov E=    -403.1367225     t=   104329.0
Qu      27309 E=     -396.8595680151 steps=  666 RMS= 0.61556E-03 Markov E=    -403.1367225     t=   104331.6
Qu      27310 E=     -403.1311417132 steps=  598 RMS= 0.89391E-03 Markov E=    -403.1367225     t=   104333.8
Qu      27311 E=     -397.6658798223 steps= 1101 RMS= 0.94936E-03 Markov E=    -403.1311417     t=   104338.5
Qu      27312 E=     -403.1311775371 steps=  530 RMS= 0.96797E-03 Markov E=    -403.1311417     t=   104340.4
Qu      27313 E=     -373.2388774994 steps=  785 RMS= 0.93309E-03 Markov E=    -403.1311775     t=   104343.6
Qu      27314 E=     -395.7820392063 steps=  816 RMS= 0.79749E-03 Markov E=    -403.1311775     t=   104347.0
Qu      27315 E=     -386.5971590843 steps=  684 RMS= 0.92196E-03 Markov E=    -403.1311775     t=   104349.6
Qu      27316 E=     -393.2659459804 steps=  676 RMS= 0.93743E-03 Markov E=    -403.1311775     t=   104352.2
Qu      27317 E=     -401.4732542942 steps=  678 RMS= 0.90842E-03 Markov E=    -403.1311775     t=   104354.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27318  did not converge
Qu      27318 E=     -398.0273342403 steps=  992 RMS=  3.5863     Markov E=    -403.1311775     t=   104359.1
Qu      27319 E=     -384.2173311828 steps=  856 RMS= 0.47439E-03 Markov E=    -403.1311775     t=   104362.7
Qu      27320 E=     -403.1311537859 steps=  477 RMS= 0.96147E-03 Markov E=    -403.1311775     t=   104364.3
Qu      27321 E=     -398.8424045611 steps=  557 RMS= 0.64231E-03 Markov E=    -403.1311538     t=   104366.3
Qu      27322 E=     -395.7789327988 steps=  853 RMS= 0.65369E-03 Markov E=    -403.1311538     t=   104369.9
Qu      27323 E=     -397.9364212640 steps=  807 RMS= 0.51436E-03 Markov E=    -403.1311538     t=   104373.2
Qu      27324 E=     -388.6118642458 steps=  686 RMS= 0.87903E-03 Markov E=    -403.1311538     t=   104375.9
Qu      27325 E=     -394.0064406729 steps=  916 RMS= 0.63084E-03 Markov E=    -403.1311538     t=   104379.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27326  did not converge
Qu      27326 E=     -386.1287921119 steps=  991 RMS= 0.29946     Markov E=    -403.1311538     t=   104384.2
Qu      27327 E=     -402.8126233807 steps=  818 RMS= 0.71168E-03 Markov E=    -403.1311538     t=   104387.6
Qu      27328 E=     -386.9576270935 steps=  845 RMS= 0.66410E-03 Markov E=    -402.8126234     t=   104391.1
Qu      27329 E=     -403.4096242093 steps=  923 RMS= 0.76813E-03 Markov E=    -402.8126234     t=   104395.0
Qu      27330 E=     -386.8206766710 steps=  565 RMS= 0.82140E-03 Markov E=    -403.4096242     t=   104397.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27331  did not converge
Qu      27331 E=   404490.2943291128 steps= 8631 RMS= 0.54447E-02 Markov E=    -403.4096242     t=   104443.3
Qu      27332 E=     -400.9100520143 steps=  925 RMS= 0.73591E-03 Markov E=    -403.4096242     t=   104447.1
Qu      27333 E=     -381.3294857055 steps=  866 RMS= 0.88622E-03 Markov E=    -403.4096242     t=   104450.4
Qu      27334 E=     -390.0941892065 steps=  998 RMS= 0.85315E-03 Markov E=    -403.4096242     t=   104454.9
Qu      27335 E=     -395.6937001614 steps=  411 RMS= 0.89431E-03 Markov E=    -403.4096242     t=   104456.1
Qu      27336 E=     -383.9339831822 steps=  886 RMS= 0.79083E-03 Markov E=    -403.4096242     t=   104459.8
Qu      27337 E=     -370.5709128547 steps=  768 RMS= 0.74621E-03 Markov E=    -403.4096242     t=   104462.9
Qu      27338 E=     -403.4095067612 steps=  461 RMS= 0.72958E-03 Markov E=    -403.4096242     t=   104464.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27339  did not converge
Qu      27339 E=   601262.2137186002 steps= 5787 RMS= 0.22003E-01 Markov E=    -403.4095068     t=   104496.3
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      27340 E=     -396.8921017949 steps=  828 RMS= 0.83259E-03 Markov E=    -403.4095068     t=   104499.8
Qu      27341 E=     -389.3776746502 steps=  967 RMS= 0.98518E-03 Markov E=    -403.4095068     t=   104504.0
Qu      27342 E=     -390.5438129563 steps=  531 RMS= 0.90629E-03 Markov E=    -403.4095068     t=   104505.8
Qu      27343 E=     -403.4990820006 steps=  592 RMS= 0.94923E-03 Markov E=    -403.4095068     t=   104508.1
Qu      27344 E=     -401.7821291656 steps=  542 RMS= 0.97244E-03 Markov E=    -403.4990820     t=   104510.0
Qu      27345 E=     -391.6764951235 steps=  880 RMS= 0.95845E-03 Markov E=    -403.4990820     t=   104513.6
Qu      27346 E=     -401.0985808260 steps=  804 RMS= 0.83453E-03 Markov E=    -403.4990820     t=   104516.9
Qu      27347 E=     -403.9014648998 steps=  756 RMS= 0.46241E-03 Markov E=    -403.4990820     t=   104520.1
Qu      27348 E=     -399.9439622072 steps=  880 RMS= 0.94356E-03 Markov E=    -403.9014649     t=   104523.9
Qu      27349 E=     -384.3202527834 steps=  906 RMS= 0.96551E-03 Markov E=    -403.9014649     t=   104527.8
Qu      27350 E=     -388.9315032232 steps=  775 RMS= 0.96614E-03 Markov E=    -403.9014649     t=   104531.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27351 E=     -404.5877357458 steps=  782 RMS= 0.86514E-03 Markov E=    -403.9014649     t=   104534.3
Qu      27352 E=     -399.3862429169 steps= 1270 RMS= 0.93273E-03 Markov E=    -404.5877357     t=   104540.2
Qu      27353 E=     -398.9967695249 steps=  815 RMS= 0.63102E-03 Markov E=    -404.5877357     t=   104543.5
Qu      27354 E=     3314.6405859123 steps=  722 RMS= 0.92742E-03 Markov E=    -404.5877357     t=   104546.5
Qu      27355 E=     -388.1684534749 steps= 1118 RMS= 0.75759E-03 Markov E=    -404.5877357     t=   104551.5
Qu      27356 E=     -393.0771449246 steps=  666 RMS= 0.76190E-03 Markov E=    -404.5877357     t=   104554.0
Qu      27357 E=     -393.3414256709 steps=  733 RMS= 0.90882E-03 Markov E=    -404.5877357     t=   104557.0
Qu      27358 E=     -398.8809015731 steps=  784 RMS= 0.53006E-03 Markov E=    -404.5877357     t=   104560.3
Qu      27359 E=     -376.6455522456 steps=  588 RMS= 0.96938E-03 Markov E=    -404.5877357     t=   104562.5
Qu      27360 E=     -404.5877426793 steps=  668 RMS= 0.81623E-03 Markov E=    -404.5877357     t=   104565.1
Qu      27361 E=     -404.0170243058 steps=  744 RMS= 0.97915E-03 Markov E=    -404.5877427     t=   104568.1
Qu      27362 E=     -405.1091978374 steps=  649 RMS= 0.99449E-03 Markov E=    -404.0170243     t=   104570.6
Qu      27363 E=     -393.3378186832 steps=  535 RMS= 0.93838E-03 Markov E=    -405.1091978     t=   104572.5
Qu      27364 E=     -385.4110428507 steps=  607 RMS= 0.87595E-03 Markov E=    -405.1091978     t=   104574.8
Qu      27365 E=     -405.1091916922 steps=  390 RMS= 0.96088E-03 Markov E=    -405.1091978     t=   104576.0
Qu      27366 E=     -398.8983684141 steps=  457 RMS= 0.97828E-03 Markov E=    -405.1091917     t=   104577.5
Qu      27367 E=     -400.5217980381 steps=  744 RMS= 0.80223E-03 Markov E=    -398.8983684     t=   104580.5
Qu      27368 E=     -390.0308795497 steps=  539 RMS= 0.80498E-03 Markov E=    -400.5217980     t=   104582.4
Qu      27369 E=     -405.1092043095 steps=  521 RMS= 0.98957E-03 Markov E=    -400.5217980     t=   104584.3
Qu      27370 E=     -401.4748956016 steps=  716 RMS= 0.91550E-03 Markov E=    -405.1092043     t=   104587.2
Qu      27371 E=     3272.5275120800 steps=  758 RMS= 0.75884E-03 Markov E=    -405.1092043     t=   104590.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27372  did not converge
Qu      27372 E=   600909.8778896761 steps= 9777 RMS= 0.51133E-02 Markov E=    -405.1092043     t=   104646.0
Qu      27373 E=     2978.2598156913 steps=  936 RMS= 0.88576E-03 Markov E=    -405.1092043     t=   104650.1
Qu      27374 E=     2112.8453525750 steps=  787 RMS= 0.89713E-03 Markov E=    -405.1092043     t=   104653.4
Qu      27375 E=     1187.0749997800 steps=  499 RMS= 0.95975E-03 Markov E=    -405.1092043     t=   104655.1
Qu      27376 E=     -405.1542614770 steps=  479 RMS= 0.74503E-03 Markov E=    -405.1092043     t=   104656.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27377  did not converge
Qu      27377 E=     -399.5603846656 steps=  996 RMS=  6.6639     Markov E=    -405.1542615     t=   104661.1
Qu      27378 E=     -392.6947220080 steps=  766 RMS= 0.83844E-03 Markov E=    -405.1542615     t=   104664.2
Qu      27379 E=     -393.5809254867 steps=  630 RMS= 0.96225E-03 Markov E=    -405.1542615     t=   104666.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27380  did not converge
Qu      27380 E=   603185.0472342831 steps=  449 RMS=  159.35     Markov E=    -405.1542615     t=   104669.0
THR  10 in SEG  1 has failed the amide bond check with angle86.458 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      27381 E=     -404.6441153054 steps=  810 RMS= 0.87105E-03 Markov E=    -405.1542615     t=   104672.4
Qu      27382 E=     -406.0578713909 steps=  873 RMS= 0.87555E-03 Markov E=    -405.1542615     t=   104676.0
Qu      27383 E=     -385.7255671498 steps=  673 RMS= 0.86368E-03 Markov E=    -406.0578714     t=   104678.7
Qu      27384 E=   145934.5422738803 steps= 5905 RMS= 0.84888E-03 Markov E=    -406.0578714     t=   104711.2
Qu      27385 E=     -400.7111645498 steps=  796 RMS= 0.99185E-03 Markov E=    -406.0578714     t=   104714.5
Qu      27386 E=     -406.4357820020 steps=  634 RMS= 0.83185E-03 Markov E=    -406.0578714     t=   104717.1
Qu      27387 E=     -406.4369904874 steps=  682 RMS= 0.76585E-03 Markov E=    -406.4357820     t=   104719.8
Qu      27388 E=     -406.4357634419 steps=  383 RMS= 0.86457E-03 Markov E=    -406.4369905     t=   104721.0
Qu      27389 E=     -400.7097797765 steps=  611 RMS= 0.78763E-03 Markov E=    -406.4357634     t=   104723.3
Qu      27390 E=     -384.5282848678 steps=  518 RMS= 0.92302E-03 Markov E=    -406.4357634     t=   104725.2
Qu      27391 E=     -406.4387330637 steps=  510 RMS= 0.76997E-03 Markov E=    -406.4357634     t=   104727.0
Qu      27392 E=     -383.3995749940 steps=  824 RMS= 0.90051E-03 Markov E=    -406.4387331     t=   104730.5
Qu      27393 E=     -389.2285571488 steps=  508 RMS= 0.92383E-03 Markov E=    -406.4387331     t=   104732.3
Qu      27394 E=     -391.8683530549 steps=  812 RMS= 0.93856E-03 Markov E=    -406.4387331     t=   104735.7
Qu      27395 E=     3285.4922687687 steps=  800 RMS= 0.85719E-03 Markov E=    -406.4387331     t=   104739.2
Qu      27396 E=     -406.4532176141 steps=  720 RMS= 0.62528E-03 Markov E=    -406.4387331     t=   104742.1
Qu      27397 E=     -405.6426326336 steps=  815 RMS= 0.87431E-03 Markov E=    -406.4532176     t=   104745.5
Qu      27398 E=     -399.7630600243 steps=  730 RMS= 0.94648E-03 Markov E=    -406.4532176     t=   104748.5
Qu      27399 E=     -400.7111347881 steps=  671 RMS= 0.93651E-03 Markov E=    -406.4532176     t=   104751.2
Qu      27400 E=     -400.7216354705 steps=  640 RMS= 0.99276E-03 Markov E=    -406.4532176     t=   104753.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      27401 E=     -405.2815878360 steps=  630 RMS= 0.97952E-03 Markov E=    -406.4532176     t=   104756.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27402  did not converge
Qu      27402 E=   404309.0313108244 steps= 9821 RMS= 0.41930E-02 Markov E=    -405.2815878     t=   104809.3
WARNING - Quench   27403  did not converge
Qu      27403 E=  1729099.8211035670 steps=10000 RMS= 0.74267E-01 Markov E=    -405.2815878     t=   104864.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27404  did not converge
Qu      27404 E=     2984.2315613780 steps=  990 RMS= 0.89851E-02 Markov E=    -405.2815878     t=   104868.6
Qu      27405 E=     -403.7451504593 steps=  858 RMS= 0.89342E-03 Markov E=    -405.2815878     t=   104872.2
Qu      27406 E=     -396.1843748990 steps=  824 RMS= 0.90637E-03 Markov E=    -405.2815878     t=   104875.7
Qu      27407 E=     -406.2195117877 steps=  434 RMS= 0.95559E-03 Markov E=    -405.2815878     t=   104877.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27408  did not converge
Qu      27408 E=     -394.3736191580 steps=  981 RMS= 0.16408     Markov E=    -406.2195118     t=   104881.3
Qu      27409 E=     -400.7113869080 steps=  923 RMS= 0.52819E-03 Markov E=    -406.2195118     t=   104885.1
Qu      27410 E=     -406.2194400272 steps=  352 RMS= 0.97866E-03 Markov E=    -406.2195118     t=   104886.1
Qu      27411 E=     -405.9966790517 steps=  813 RMS= 0.84561E-03 Markov E=    -406.2194400     t=   104889.5
Qu      27412 E=     -369.2409500711 steps=  880 RMS= 0.60280E-03 Markov E=    -405.9966791     t=   104893.1
Qu      27413 E=     -395.2689906693 steps=  875 RMS= 0.85725E-03 Markov E=    -405.9966791     t=   104896.8
Qu      27414 E=     -393.9429584410 steps=  510 RMS= 0.97606E-03 Markov E=    -405.9966791     t=   104898.5
Qu      27415 E=     -405.7803803275 steps=  366 RMS= 0.92324E-03 Markov E=    -405.9966791     t=   104899.5
Qu      27416 E=     -403.0839407726 steps=  728 RMS= 0.79304E-03 Markov E=    -405.7803803     t=   104902.5
Qu      27417 E=     -405.8110526343 steps=  491 RMS= 0.72313E-03 Markov E=    -405.7803803     t=   104904.1
Qu      27418 E=     -400.6311547987 steps=  698 RMS= 0.93565E-03 Markov E=    -405.8110526     t=   104906.9
Qu      27419 E=     -396.5872122488 steps=  736 RMS= 0.82938E-03 Markov E=    -405.8110526     t=   104909.8
Qu      27420 E=     -399.9862757426 steps= 1005 RMS= 0.97376E-03 Markov E=    -405.8110526     t=   104914.1
Qu      27421 E=     -400.0217536950 steps=  672 RMS= 0.87331E-03 Markov E=    -405.8110526     t=   104916.7
Qu      27422 E=     -395.7547866326 steps=  715 RMS= 0.73783E-03 Markov E=    -405.8110526     t=   104919.5
Qu      27423 E=     -405.6839008753 steps=  615 RMS= 0.96562E-03 Markov E=    -405.8110526     t=   104921.8
Qu      27424 E=     -405.4575629857 steps=  695 RMS= 0.93765E-03 Markov E=    -405.6839009     t=   104924.5
Qu      27425 E=     -400.8352105992 steps=  793 RMS= 0.70831E-03 Markov E=    -405.4575630     t=   104927.8
Qu      27426 E=     -405.7804203361 steps=  539 RMS= 0.78467E-03 Markov E=    -405.4575630     t=   104929.7
Qu      27427 E=     -396.1786469915 steps=  608 RMS= 0.72723E-03 Markov E=    -405.7804203     t=   104931.9
Qu      27428 E=     -405.9201470685 steps=  877 RMS= 0.81254E-03 Markov E=    -405.7804203     t=   104935.7
Qu      27429 E=     -405.8172370198 steps=  538 RMS= 0.91963E-03 Markov E=    -405.9201471     t=   104937.6
Qu      27430 E=     -397.9030909312 steps=  776 RMS= 0.75884E-03 Markov E=    -405.8172370     t=   104940.8
Qu      27431 E=     -395.6050154725 steps=  890 RMS= 0.52968E-03 Markov E=    -405.8172370     t=   104944.7
Qu      27432 E=     -405.8175908586 steps=  551 RMS= 0.92085E-03 Markov E=    -405.8172370     t=   104946.6
Qu      27433 E=     -405.7802958684 steps=  670 RMS= 0.90043E-03 Markov E=    -405.8175909     t=   104949.3
Qu      27434 E=     -400.8350471282 steps=  789 RMS= 0.90597E-03 Markov E=    -405.7802959     t=   104952.5
Qu      27435 E=     -405.8647018024 steps=  750 RMS= 0.81618E-03 Markov E=    -405.7802959     t=   104955.5
Qu      27436 E=   147691.9278760281 steps= 5144 RMS= 0.97881E-03 Markov E=    -405.8647018     t=   104983.2
Qu      27437 E=     -405.7804191460 steps=  642 RMS= 0.98028E-03 Markov E=    -405.8647018     t=   104985.6
Qu      27438 E=     -389.3304337861 steps=  558 RMS= 0.76427E-03 Markov E=    -405.7804191     t=   104987.6
Qu      27439 E=     -388.3628658232 steps=  606 RMS= 0.89237E-03 Markov E=    -405.7804191     t=   104989.6
Qu      27440 E=     -400.8346474783 steps=  743 RMS= 0.84604E-03 Markov E=    -405.7804191     t=   104992.6
Qu      27441 E=     -399.1249742682 steps=  644 RMS= 0.95260E-03 Markov E=    -405.7804191     t=   104995.1
Qu      27442 E=     -404.8489091680 steps=  857 RMS= 0.93742E-03 Markov E=    -405.7804191     t=   104998.7
Qu      27443 E=     -405.7804524266 steps=  795 RMS= 0.53368E-03 Markov E=    -404.8489092     t=   105002.1
Qu      27444 E=     -405.7804184387 steps=  484 RMS= 0.67831E-03 Markov E=    -405.7804524     t=   105003.7
Qu      27445 E=     -390.7178545439 steps=  908 RMS= 0.75289E-03 Markov E=    -405.7804184     t=   105007.4
Qu      27446 E=     -400.5958357085 steps=  834 RMS= 0.87387E-03 Markov E=    -405.7804184     t=   105010.7
Qu      27447 E=     -405.7813527268 steps=  655 RMS= 0.88833E-03 Markov E=    -405.7804184     t=   105013.3
Qu      27448 E=     -377.0632883023 steps=  753 RMS= 0.94313E-03 Markov E=    -405.7813527     t=   105016.3
Qu      27449 E=     -396.0120162781 steps=  694 RMS= 0.71986E-03 Markov E=    -405.7813527     t=   105019.0
Qu      27450 E=     -395.3176661014 steps=  800 RMS= 0.98962E-03 Markov E=    -405.7813527     t=   105022.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27451 E=     -405.2604446354 steps=  974 RMS= 0.77403E-03 Markov E=    -405.7813527     t=   105026.6
Qu      27452 E=     -399.4201002705 steps=  582 RMS= 0.63126E-03 Markov E=    -405.2604446     t=   105028.8
Qu      27453 E=     -405.2604297657 steps= 1054 RMS= 0.96283E-03 Markov E=    -405.2604446     t=   105033.3
Qu      27454 E=     -404.9266862803 steps=  900 RMS= 0.93697E-03 Markov E=    -405.2604298     t=   105037.0
Qu      27455 E=     -399.3253022653 steps=  492 RMS= 0.76582E-03 Markov E=    -405.2604298     t=   105038.7
Qu      27456 E=     -405.2735065843 steps=  413 RMS= 0.98695E-03 Markov E=    -405.2604298     t=   105039.9
WARNING - Quench   27457  did not converge
Qu      27457 E=   600901.4190048487 steps=10000 RMS= 0.96759     Markov E=    -405.2735066     t=   105094.4
Qu      27458 E=     -399.5835736257 steps=  955 RMS= 0.71124E-03 Markov E=    -405.2735066     t=   105098.4
Qu      27459 E=     -395.7176779923 steps=  514 RMS= 0.95606E-03 Markov E=    -405.2735066     t=   105100.1
Qu      27460 E=     -393.1633845342 steps=  628 RMS= 0.94386E-03 Markov E=    -405.2735066     t=   105102.5
Qu      27461 E=     -401.2371944346 steps=  628 RMS= 0.75735E-03 Markov E=    -405.2735066     t=   105104.9
Qu      27462 E=     -405.2724098990 steps=  628 RMS= 0.75300E-03 Markov E=    -405.2735066     t=   105107.2
Qu      27463 E=     -390.6194018484 steps=  891 RMS= 0.80699E-03 Markov E=    -405.2724099     t=   105111.0
Qu      27464 E=     3280.6324304673 steps=  711 RMS= 0.85247E-03 Markov E=    -405.2724099     t=   105113.8
Qu      27465 E=     -387.6434028574 steps=  868 RMS= 0.70866E-03 Markov E=    -405.2724099     t=   105117.4
Qu      27466 E=     -403.2653037649 steps=  782 RMS= 0.73148E-03 Markov E=    -405.2724099     t=   105120.6
Qu      27467 E=     -401.7094077183 steps=  466 RMS= 0.78786E-03 Markov E=    -403.2653038     t=   105122.1
Qu      27468 E=     -402.3779059112 steps=  517 RMS= 0.89564E-03 Markov E=    -403.2653038     t=   105123.9
Qu      27469 E=     -399.3532134216 steps=  498 RMS= 0.82908E-03 Markov E=    -402.3779059     t=   105125.6
Qu      27470 E=     -395.9323685931 steps=  844 RMS= 0.83156E-03 Markov E=    -402.3779059     t=   105129.0
Qu      27471 E=     -402.3809215577 steps=  940 RMS= 0.51563E-03 Markov E=    -402.3779059     t=   105132.9
Qu      27472 E=     -390.4386456093 steps=  685 RMS= 0.91575E-03 Markov E=    -402.3809216     t=   105135.5
Qu      27473 E=     -402.1516100355 steps=  805 RMS= 0.83873E-03 Markov E=    -402.3809216     t=   105138.7
Qu      27474 E=     -402.3779201930 steps=  809 RMS= 0.95708E-03 Markov E=    -402.1516100     t=   105142.0
Qu      27475 E=     -402.3778443239 steps=  401 RMS= 0.97950E-03 Markov E=    -402.3779202     t=   105143.2
Qu      27476 E=     -402.3778957702 steps=  512 RMS= 0.89120E-03 Markov E=    -402.3778443     t=   105144.9
Qu      27477 E=   151470.6799321498 steps= 4081 RMS= 0.60589E-03 Markov E=    -402.3778958     t=   105166.7
Qu      27478 E=     -396.3566215841 steps=  455 RMS= 0.75986E-03 Markov E=    -402.3778958     t=   105168.1
Qu      27479 E=     -402.3779098214 steps=  406 RMS= 0.96726E-03 Markov E=    -402.3778958     t=   105169.4
Qu      27480 E=     2089.8596489334 steps=  575 RMS= 0.86387E-03 Markov E=    -402.3779098     t=   105171.5
Qu      27481 E=     -386.6914893172 steps=  956 RMS= 0.74905E-03 Markov E=    -402.3779098     t=   105175.5
Qu      27482 E=     -381.6274211546 steps=  656 RMS= 0.85972E-03 Markov E=    -402.3779098     t=   105178.0
Qu      27483 E=     -395.2626392344 steps=  734 RMS= 0.69725E-03 Markov E=    -402.3779098     t=   105181.0
Qu      27484 E=     3287.1426313937 steps=  966 RMS= 0.77197E-03 Markov E=    -402.3779098     t=   105185.1
Qu      27485 E=     -401.4388204492 steps=  871 RMS= 0.82953E-03 Markov E=    -402.3779098     t=   105188.7
WARNING - Quench   27486  did not converge
Qu      27486 E=   559278.6827007676 steps=10000 RMS= 0.16102     Markov E=    -401.4388204     t=   105241.7
Qu      27487 E=     -386.3451260145 steps=  773 RMS= 0.79275E-03 Markov E=    -401.4388204     t=   105244.8
Qu      27488 E=     -405.4378024621 steps=  895 RMS= 0.87666E-03 Markov E=    -401.4388204     t=   105248.6
Qu      27489 E=     -405.9238537518 steps=  487 RMS= 0.80968E-03 Markov E=    -405.4378025     t=   105250.3
WARNING - Quench   27490  did not converge
Qu      27490 E=   387941.5037246231 steps=10000 RMS= 0.23369     Markov E=    -405.9238538     t=   105303.4
Qu      27491 E=     -397.7382040172 steps=  429 RMS= 0.79773E-03 Markov E=    -405.9238538     t=   105304.8
Qu      27492 E=     -399.6849742770 steps=  640 RMS= 0.81878E-03 Markov E=    -405.9238538     t=   105307.2
Qu      27493 E=     -401.6041141634 steps=  576 RMS= 0.86152E-03 Markov E=    -405.9238538     t=   105309.3
Qu      27494 E=     -393.1266253068 steps=  628 RMS= 0.75180E-03 Markov E=    -405.9238538     t=   105311.6
Qu      27495 E=     -398.7654592686 steps=  703 RMS= 0.70512E-03 Markov E=    -405.9238538     t=   105314.4
Qu      27496 E=     -398.0811215200 steps=  877 RMS= 0.66884E-03 Markov E=    -405.9238538     t=   105317.8
Qu      27497 E=     -406.4807368495 steps=  469 RMS= 0.90452E-03 Markov E=    -405.9238538     t=   105319.3
Qu      27498 E=     -403.6996236958 steps=  709 RMS= 0.97806E-03 Markov E=    -406.4807368     t=   105322.2
Qu      27499 E=     -406.6533614523 steps=  550 RMS= 0.93608E-03 Markov E=    -406.4807368     t=   105324.1
Qu      27500 E=     -383.9600307655 steps=  934 RMS= 0.76119E-03 Markov E=    -406.6533615     t=   105327.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      27501 E=     2083.9482491804 steps=  741 RMS= 0.89540E-03 Markov E=    -406.6533615     t=   105330.9
Qu      27502 E=     -402.1331753424 steps=  464 RMS= 0.92696E-03 Markov E=    -406.6533615     t=   105332.4
Qu      27503 E=     -397.5379770647 steps=  520 RMS= 0.79048E-03 Markov E=    -406.6533615     t=   105334.1
Qu      27504 E=     -406.6533344299 steps=  318 RMS= 0.94727E-03 Markov E=    -406.6533615     t=   105335.0
Qu      27505 E=     -406.6533820200 steps=  716 RMS= 0.83676E-03 Markov E=    -406.6533344     t=   105337.8
Qu      27506 E=     -406.6533843029 steps=  538 RMS= 0.99484E-03 Markov E=    -406.6533820     t=   105339.8
Qu      27507 E=     -407.0959125914 steps=  471 RMS= 0.88463E-03 Markov E=    -406.6533843     t=   105341.3
Qu      27508 E=     -401.9655301715 steps=  585 RMS= 0.85481E-03 Markov E=    -407.0959126     t=   105343.4
Qu      27509 E=     -407.0968346225 steps=  588 RMS= 0.91150E-03 Markov E=    -407.0959126     t=   105345.6
Qu      27510 E=     -392.0692831078 steps=  482 RMS= 0.80830E-03 Markov E=    -407.0968346     t=   105347.2
Qu      27511 E=     -401.4264194657 steps=  643 RMS= 0.81388E-03 Markov E=    -407.0968346     t=   105349.7
Qu      27512 E=     -395.6283905393 steps=  672 RMS= 0.82621E-03 Markov E=    -407.0968346     t=   105352.2
Qu      27513 E=     -407.0959575070 steps=  411 RMS= 0.89212E-03 Markov E=    -407.0968346     t=   105353.5
Qu      27514 E=     3263.6891948752 steps=  674 RMS= 0.80826E-03 Markov E=    -407.0959575     t=   105356.1
Qu      27515 E=     -393.6758366954 steps=  733 RMS= 0.91883E-03 Markov E=    -407.0959575     t=   105358.9
Qu      27516 E=     -384.5420318816 steps=  868 RMS= 0.83388E-03 Markov E=    -407.0959575     t=   105362.6
Qu      27517 E=     -407.0959587067 steps=  478 RMS= 0.95270E-03 Markov E=    -407.0959575     t=   105364.1
Qu      27518 E=     -400.0608621545 steps=  565 RMS= 0.98725E-03 Markov E=    -407.0959587     t=   105366.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27519  did not converge
Qu      27519 E=   603342.4414844296 steps=  394 RMS=  578.79     Markov E=    -407.0959587     t=   105367.9
THR  10 in SEG  1 has failed the amide bond check with angle63.855 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      27520 E=     -395.7336177164 steps=  744 RMS= 0.94625E-03 Markov E=    -407.0959587     t=   105370.9
Qu      27521 E=     -402.6827426555 steps=  618 RMS= 0.76210E-03 Markov E=    -407.0959587     t=   105373.3
Qu      27522 E=     -389.3565539636 steps=  971 RMS= 0.68236E-03 Markov E=    -407.0959587     t=   105377.2
WARNING - Quench   27523  did not converge
Qu      27523 E=   976175.1985359935 steps=10000 RMS= 0.54178     Markov E=    -407.0959587     t=   105430.2
Qu      27524 E=     -394.7642930099 steps=  751 RMS= 0.77256E-03 Markov E=    -407.0959587     t=   105433.1
Qu      27525 E=     -405.3961706246 steps= 1128 RMS= 0.98332E-03 Markov E=    -407.0959587     t=   105438.1
Qu      27526 E=     -397.1974884976 steps=  746 RMS= 0.74534E-03 Markov E=    -405.3961706     t=   105441.1
Qu      27527 E=     -398.2965411057 steps=  696 RMS= 0.68692E-03 Markov E=    -405.3961706     t=   105443.8
Qu      27528 E=     -368.3353469189 steps=  877 RMS= 0.95072E-03 Markov E=    -405.3961706     t=   105447.3
Qu      27529 E=     -401.7117725437 steps=  707 RMS= 0.82870E-03 Markov E=    -405.3961706     t=   105450.0
Qu      27530 E=     -401.8445611984 steps=  923 RMS= 0.84454E-03 Markov E=    -405.3961706     t=   105453.9
Qu      27531 E=     -404.4705586281 steps=  745 RMS= 0.91335E-03 Markov E=    -405.3961706     t=   105456.9
Qu      27532 E=     -405.3961251822 steps=  490 RMS= 0.79944E-03 Markov E=    -405.3961706     t=   105458.6
Qu      27533 E=     -382.4611122925 steps=  875 RMS= 0.97815E-03 Markov E=    -405.3961252     t=   105462.3
Qu      27534 E=     -404.4460895556 steps=  755 RMS= 0.63503E-03 Markov E=    -405.3961252     t=   105465.3
Qu      27535 E=     -401.1659187239 steps=  847 RMS= 0.50333E-03 Markov E=    -404.4460896     t=   105468.8
Qu      27536 E=     -398.2966622646 steps=  871 RMS= 0.74524E-03 Markov E=    -401.1659187     t=   105472.2
WARNING - Quench   27537  did not converge
Qu      27537 E=  1261695.5221064270 steps=10000 RMS=  5.2555     Markov E=    -401.1659187     t=   105527.5
Qu      27538 E=     -406.9332969660 steps=  635 RMS= 0.81642E-03 Markov E=    -401.1659187     t=   105529.9
Qu      27539 E=     2974.8868032759 steps=  968 RMS= 0.68139E-03 Markov E=    -406.9332970     t=   105534.1
Qu      27540 E=     -395.6026229474 steps=  956 RMS= 0.80868E-03 Markov E=    -406.9332970     t=   105538.3
Qu      27541 E=     -383.6677381384 steps=  990 RMS= 0.84462E-03 Markov E=    -406.9332970     t=   105542.4
Qu      27542 E=     -390.4649383186 steps=  649 RMS= 0.91436E-03 Markov E=    -406.9332970     t=   105544.9
Qu      27543 E=     -392.4678651716 steps=  560 RMS= 0.78034E-03 Markov E=    -406.9332970     t=   105546.9
Qu      27544 E=     3291.7695054444 steps=  846 RMS= 0.87837E-03 Markov E=    -406.9332970     t=   105550.5
Qu      27545 E=     -390.1843576309 steps=  778 RMS= 0.94045E-03 Markov E=    -406.9332970     t=   105553.6
Qu      27546 E=     -388.9868093128 steps=  674 RMS= 0.92339E-03 Markov E=    -406.9332970     t=   105556.3
Qu      27547 E=     -405.3712312278 steps=  981 RMS= 0.69429E-03 Markov E=    -406.9332970     t=   105560.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27548  did not converge
Qu      27548 E=     -390.4325831990 steps=  981 RMS= 0.23599E-01 Markov E=    -405.3712312     t=   105564.9
Qu      27549 E=     -405.3711418663 steps=  463 RMS= 0.97461E-03 Markov E=    -405.3712312     t=   105566.4
Qu      27550 E=     -405.3712515399 steps=  739 RMS= 0.76765E-03 Markov E=    -405.3711419     t=   105569.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27551 E=     -405.8007610555 steps=  722 RMS= 0.87313E-03 Markov E=    -405.3712515     t=   105572.2
Qu      27552 E=     -390.8140155559 steps=  476 RMS= 0.99456E-03 Markov E=    -405.8007611     t=   105573.7
Qu      27553 E=     -403.6760937332 steps=  845 RMS= 0.98141E-03 Markov E=    -405.8007611     t=   105577.2
Qu      27554 E=     -404.8974696761 steps=  746 RMS= 0.99360E-03 Markov E=    -405.8007611     t=   105580.1
Qu      27555 E=     -404.4316889151 steps=  733 RMS= 0.84659E-03 Markov E=    -405.8007611     t=   105583.0
Qu      27556 E=     -404.5734465695 steps=  969 RMS= 0.93413E-03 Markov E=    -404.4316889     t=   105587.1
Qu      27557 E=     -404.8437704587 steps=  674 RMS= 0.90192E-03 Markov E=    -404.5734466     t=   105589.6
Qu      27558 E=     -405.6324956315 steps=  648 RMS= 0.98281E-03 Markov E=    -404.8437705     t=   105592.1
Qu      27559 E=     -391.3840946292 steps=  845 RMS= 0.84922E-03 Markov E=    -405.6324956     t=   105595.5
Qu      27560 E=     -397.3328571295 steps=  568 RMS= 0.98156E-03 Markov E=    -405.6324956     t=   105597.6
Qu      27561 E=     -395.7217007362 steps=  759 RMS= 0.91771E-03 Markov E=    -405.6324956     t=   105600.6
Qu      27562 E=     -383.5235512512 steps=  575 RMS= 0.97715E-03 Markov E=    -405.6324956     t=   105602.7
Qu      27563 E=     -404.7590932223 steps=  421 RMS= 0.95716E-03 Markov E=    -405.6324956     t=   105604.0
Qu      27564 E=     -398.8562095605 steps=  579 RMS= 0.99631E-03 Markov E=    -405.6324956     t=   105606.2
Qu      27565 E=     -392.2217234334 steps=  878 RMS= 0.96591E-03 Markov E=    -405.6324956     t=   105609.7
Qu      27566 E=     -405.3845964929 steps=  478 RMS= 0.93753E-03 Markov E=    -405.6324956     t=   105611.3
Qu      27567 E=     -397.2691337382 steps=  796 RMS= 0.76590E-03 Markov E=    -405.3845965     t=   105614.6
Qu      27568 E=     -405.3845981101 steps=  423 RMS= 0.72141E-03 Markov E=    -405.3845965     t=   105615.9
Qu      27569 E=     -399.3662843861 steps= 1153 RMS= 0.89128E-03 Markov E=    -405.3845981     t=   105620.9
Qu      27570 E=     -396.7269191190 steps=  514 RMS= 0.93535E-03 Markov E=    -399.3662844     t=   105622.7
Qu      27571 E=     -393.4203007372 steps=  480 RMS= 0.95117E-03 Markov E=    -396.7269191     t=   105624.3
Qu      27572 E=     -382.0371622932 steps=  848 RMS= 0.94108E-03 Markov E=    -396.7269191     t=   105627.7
Qu      27573 E=     -386.3976840665 steps=  827 RMS= 0.86462E-03 Markov E=    -396.7269191     t=   105631.1
Qu      27574 E=     -392.8030106695 steps=  708 RMS= 0.87668E-03 Markov E=    -396.7269191     t=   105633.8
Qu      27575 E=     -397.2568844591 steps=  559 RMS= 0.90950E-03 Markov E=    -396.7269191     t=   105635.8
Qu      27576 E=     -397.1839582938 steps=  376 RMS= 0.80374E-03 Markov E=    -397.2568845     t=   105636.9
Qu      27577 E=     -397.2568710562 steps=  382 RMS= 0.98088E-03 Markov E=    -397.1839583     t=   105638.1
Qu      27578 E=     -387.5089880776 steps= 1010 RMS= 0.68766E-03 Markov E=    -397.2568711     t=   105642.4
Qu      27579 E=     -398.3816168428 steps=  431 RMS= 0.94847E-03 Markov E=    -397.2568711     t=   105643.8
Qu      27580 E=     -398.3816385086 steps=  398 RMS= 0.89000E-03 Markov E=    -398.3816168     t=   105644.9
Qu      27581 E=     -383.1248205105 steps=  737 RMS= 0.83081E-03 Markov E=    -398.3816385     t=   105647.8
Qu      27582 E=     -392.7308908579 steps=  643 RMS= 0.82510E-03 Markov E=    -398.3816385     t=   105650.2
Qu      27583 E=     -399.2105411440 steps=  728 RMS= 0.97358E-03 Markov E=    -398.3816385     t=   105653.1
Qu      27584 E=     -391.8107825742 steps=  637 RMS= 0.93831E-03 Markov E=    -399.2105411     t=   105655.6
Qu      27585 E=     -399.2554067738 steps=  713 RMS= 0.78355E-03 Markov E=    -399.2105411     t=   105658.4
Qu      27586 E=   150574.2532393284 steps= 4629 RMS= 0.58874E-03 Markov E=    -399.2554068     t=   105682.2
Qu      27587 E=     2985.0640458601 steps=  784 RMS= 0.92491E-03 Markov E=    -399.2554068     t=   105685.5
Qu      27588 E=     -395.1888375326 steps=  673 RMS= 0.94238E-03 Markov E=    -399.2554068     t=   105688.1
Qu      27589 E=     -399.5091767883 steps=  822 RMS= 0.91682E-03 Markov E=    -399.2554068     t=   105691.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27590  did not converge
Qu      27590 E=     -385.2282435882 steps=  991 RMS= 0.55427E-02 Markov E=    -399.5091768     t=   105695.9
Qu      27591 E=     -399.5088729330 steps=  827 RMS= 0.95639E-03 Markov E=    -399.5091768     t=   105699.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27592  did not converge
Qu      27592 E=     -381.0699930270 steps=  987 RMS= 0.10489     Markov E=    -399.5088729     t=   105703.6
Qu      27593 E=     -399.3293111464 steps=  842 RMS= 0.91906E-03 Markov E=    -399.5088729     t=   105707.1
Qu      27594 E=     -399.5088660376 steps=  661 RMS= 0.78408E-03 Markov E=    -399.5088729     t=   105709.7
Qu      27595 E=     -393.8111348856 steps=  644 RMS= 0.80390E-03 Markov E=    -399.5088660     t=   105712.1
Qu      27596 E=     -399.5088493109 steps=  580 RMS= 0.95031E-03 Markov E=    -399.5088660     t=   105714.2
Qu      27597 E=     -387.5655010132 steps=  863 RMS= 0.74345E-03 Markov E=    -399.5088493     t=   105717.8
WARNING - Quench   27598  did not converge
Qu      27598 E=  1701229.6102952220 steps=10000 RMS=  7.3634     Markov E=    -399.5088493     t=   105771.5
Qu      27599 E=     -386.4558501449 steps=  900 RMS= 0.99287E-03 Markov E=    -399.5088493     t=   105775.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27600  did not converge
Qu      27600 E=     -382.1247253994 steps=  998 RMS= 0.69497E-02 Markov E=    -399.5088493     t=   105779.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      27601 E=     -399.3948002333 steps=  795 RMS= 0.80960E-03 Markov E=    -399.5088493     t=   105782.8
Qu      27602 E=     3273.9483080299 steps=  813 RMS= 0.81098E-03 Markov E=    -399.3948002     t=   105786.2
Qu      27603 E=     -385.0256563581 steps=  676 RMS= 0.95616E-03 Markov E=    -399.3948002     t=   105788.8
Qu      27604 E=     -399.3659644610 steps=  590 RMS= 0.87710E-03 Markov E=    -399.3948002     t=   105791.0
Qu      27605 E=     -393.1988671131 steps=  695 RMS= 0.94282E-03 Markov E=    -399.3659645     t=   105793.7
Qu      27606 E=     -392.2086254812 steps=  783 RMS= 0.98960E-03 Markov E=    -399.3659645     t=   105796.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27607  did not converge
Qu      27607 E=     -396.1129774283 steps=  986 RMS= 0.86702E-01 Markov E=    -399.3659645     t=   105801.1
Qu      27608 E=     -392.9638141520 steps=  672 RMS= 0.86956E-03 Markov E=    -399.3659645     t=   105803.7
Qu      27609 E=     -397.1726704447 steps=  488 RMS= 0.96045E-03 Markov E=    -399.3659645     t=   105805.3
Qu      27610 E=     -399.2623190997 steps=  748 RMS= 0.99906E-03 Markov E=    -399.3659645     t=   105808.3
Qu      27611 E=     -399.0922015925 steps=  501 RMS= 0.97763E-03 Markov E=    -399.2623191     t=   105810.0
Qu      27612 E=     -394.6832061225 steps=  754 RMS= 0.78135E-03 Markov E=    -399.0922016     t=   105813.0
Qu      27613 E=     -399.3659827978 steps=  513 RMS= 0.96354E-03 Markov E=    -399.0922016     t=   105814.8
Qu      27614 E=     -391.4980621485 steps=  716 RMS= 0.97706E-03 Markov E=    -399.3659828     t=   105817.7
Qu      27615 E=     -399.3670145043 steps=  802 RMS= 0.97201E-03 Markov E=    -399.3659828     t=   105820.9
WARNING - Quench   27616  did not converge
Qu      27616 E=   406044.0099929849 steps=10000 RMS= 0.72783     Markov E=    -399.3670145     t=   105876.3
Qu      27617 E=   147115.9865743018 steps= 6088 RMS= 0.86438E-03 Markov E=    -399.3670145     t=   105909.0
Qu      27618 E=     -399.3945947774 steps=  642 RMS= 0.91624E-03 Markov E=    -399.3670145     t=   105911.5
Qu      27619 E=     -399.3650037756 steps=  840 RMS= 0.81258E-03 Markov E=    -399.3945948     t=   105915.1
Qu      27620 E=     2091.0394558338 steps=  518 RMS= 0.93507E-03 Markov E=    -399.3650038     t=   105916.9
Qu      27621 E=     -392.9096000666 steps=  732 RMS= 0.95310E-03 Markov E=    -399.3650038     t=   105919.9
Qu      27622 E=     -397.1909927053 steps= 1125 RMS= 0.79131E-03 Markov E=    -399.3650038     t=   105924.9
Qu      27623 E=     -398.8060877519 steps=  982 RMS= 0.91484E-03 Markov E=    -399.3650038     t=   105929.2
Qu      27624 E=     -393.9705112160 steps=  837 RMS= 0.92781E-03 Markov E=    -398.8060878     t=   105932.7
Qu      27625 E=     -393.7735533896 steps=  927 RMS= 0.91002E-03 Markov E=    -398.8060878     t=   105936.7
Qu      27626 E=     -374.3088693010 steps=  665 RMS= 0.96261E-03 Markov E=    -398.8060878     t=   105939.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27627  did not converge
Qu      27627 E=   605348.9671404068 steps= 8625 RMS= 0.47831E-02 Markov E=    -398.8060878     t=   105988.8
Qu      27628 E=     2969.4645349420 steps=  613 RMS= 0.97937E-03 Markov E=    -398.8060878     t=   105991.2
Qu      27629 E=     -395.5928600811 steps=  802 RMS= 0.98427E-03 Markov E=    -398.8060878     t=   105994.6
Qu      27630 E=     -396.2285598240 steps=  669 RMS= 0.76333E-03 Markov E=    -398.8060878     t=   105997.1
Qu      27631 E=     -399.0291489793 steps=  488 RMS= 0.87296E-03 Markov E=    -398.8060878     t=   105998.8
Qu      27632 E=     -386.4763715001 steps=  439 RMS= 0.89463E-03 Markov E=    -399.0291490     t=   106000.1
Qu      27633 E=     -394.6759407958 steps=  847 RMS= 0.62438E-03 Markov E=    -399.0291490     t=   106003.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27634  did not converge
Qu      27634 E=     -399.0583663370 steps=  986 RMS= 0.90203E-02 Markov E=    -399.0291490     t=   106008.2
Qu      27635 E=     -380.5920944886 steps=  842 RMS= 0.69805E-03 Markov E=    -399.0583663     t=   106011.6
Qu      27636 E=     -393.7928854203 steps=  398 RMS= 0.88550E-03 Markov E=    -399.0583663     t=   106012.8
Qu      27637 E=     -398.5080359831 steps=  623 RMS= 0.97223E-03 Markov E=    -399.0583663     t=   106015.1
Qu      27638 E=     -389.4064445310 steps=  860 RMS= 0.72219E-03 Markov E=    -398.5080360     t=   106018.7
Qu      27639 E=     -399.1628306325 steps=  478 RMS= 0.66436E-03 Markov E=    -398.5080360     t=   106020.3
Qu      27640 E=     2106.7265744080 steps= 1137 RMS= 0.67213E-03 Markov E=    -399.1628306     t=   106025.6
Qu      27641 E=     -372.0993843323 steps=  788 RMS= 0.98373E-03 Markov E=    -399.1628306     t=   106029.0
Qu      27642 E=     -397.3749444209 steps= 1213 RMS= 0.84697E-03 Markov E=    -399.1628306     t=   106034.5
Qu      27643 E=     -376.3301089173 steps=  854 RMS= 0.88246E-03 Markov E=    -399.1628306     t=   106038.2
Qu      27644 E=     -388.4721404813 steps=  848 RMS= 0.85717E-03 Markov E=    -399.1628306     t=   106041.8
Qu      27645 E=     -399.1628398945 steps=  511 RMS= 0.97722E-03 Markov E=    -399.1628306     t=   106043.6
Qu      27646 E=     -396.2228145493 steps=  721 RMS= 0.91131E-03 Markov E=    -399.1628399     t=   106046.5
Qu      27647 E=     -396.7495188666 steps=  780 RMS= 0.97507E-03 Markov E=    -399.1628399     t=   106049.8
Qu      27648 E=     -388.3175533611 steps=  513 RMS= 0.95650E-03 Markov E=    -399.1628399     t=   106051.6
Qu      27649 E=     -399.0289433044 steps=  879 RMS= 0.68861E-03 Markov E=    -399.1628399     t=   106055.4
Qu      27650 E=     -380.7552138861 steps=  825 RMS= 0.51793E-03 Markov E=    -399.0289433     t=   106058.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27651 E=     -385.8851113544 steps=  579 RMS= 0.95070E-03 Markov E=    -399.0289433     t=   106061.1
Qu      27652 E=     -392.8088336698 steps=  737 RMS= 0.99135E-03 Markov E=    -399.0289433     t=   106064.1
Qu      27653 E=     -385.6044252710 steps=  790 RMS= 0.84382E-03 Markov E=    -399.0289433     t=   106067.4
Qu      27654 E=     -385.8345985021 steps= 1010 RMS= 0.98907E-03 Markov E=    -399.0289433     t=   106071.7
Qu      27655 E=     -376.5527454889 steps=  920 RMS= 0.89925E-03 Markov E=    -399.0289433     t=   106075.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27656  did not converge
Qu      27656 E=     -396.7376012361 steps=  988 RMS= 0.16267E-01 Markov E=    -399.0289433     t=   106079.9
Qu      27657 E=     -394.7348934595 steps=  811 RMS= 0.98416E-03 Markov E=    -399.0289433     t=   106083.3
Qu      27658 E=     -399.0290858599 steps=  609 RMS= 0.86357E-03 Markov E=    -399.0289433     t=   106085.7
Qu      27659 E=     -399.0291385025 steps=  680 RMS= 0.88254E-03 Markov E=    -399.0290859     t=   106088.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27660  did not converge
Qu      27660 E=     -398.4653854604 steps=  979 RMS= 0.24929     Markov E=    -399.0291385     t=   106092.7
Qu      27661 E=     -393.4543473845 steps=  885 RMS= 0.86461E-03 Markov E=    -398.4653855     t=   106096.3
Qu      27662 E=     -387.7111171724 steps=  810 RMS= 0.92123E-03 Markov E=    -398.4653855     t=   106099.8
Qu      27663 E=     -394.2826421524 steps=  634 RMS= 0.94781E-03 Markov E=    -398.4653855     t=   106102.1
Qu      27664 E=     -398.9188636739 steps=  643 RMS= 0.87813E-03 Markov E=    -398.4653855     t=   106104.6
Qu      27665 E=     -373.5095603121 steps=  643 RMS= 0.80584E-03 Markov E=    -398.9188637     t=   106107.0
Qu      27666 E=     -398.9189323098 steps=  610 RMS= 0.99403E-03 Markov E=    -398.9188637     t=   106109.4
Qu      27667 E=     -395.4567231669 steps=  735 RMS= 0.73106E-03 Markov E=    -398.9189323     t=   106112.4
Qu      27668 E=     -380.2000151489 steps=  908 RMS= 0.90595E-03 Markov E=    -398.9189323     t=   106116.3
Qu      27669 E=     -385.5058446274 steps=  682 RMS= 0.68013E-03 Markov E=    -398.9189323     t=   106119.1
Qu      27670 E=     -391.3263625014 steps=  764 RMS= 0.85913E-03 Markov E=    -398.9189323     t=   106122.4
Qu      27671 E=     -395.0747591949 steps=  475 RMS= 0.91147E-03 Markov E=    -398.9189323     t=   106124.0
Qu      27672 E=     -379.8646831734 steps=  710 RMS= 0.65398E-03 Markov E=    -398.9189323     t=   106127.0
Qu      27673 E=     -398.9189097878 steps=  543 RMS= 0.94994E-03 Markov E=    -398.9189323     t=   106128.9
Qu      27674 E=     -385.8937670131 steps=  692 RMS= 0.91483E-03 Markov E=    -398.9189098     t=   106131.7
Qu      27675 E=     -399.0291575721 steps=  617 RMS= 0.86061E-03 Markov E=    -398.9189098     t=   106134.1
Qu      27676 E=     -393.2671370436 steps=  519 RMS= 0.93836E-03 Markov E=    -399.0291576     t=   106136.0
Qu      27677 E=     -392.0214065169 steps=  696 RMS= 0.94882E-03 Markov E=    -399.0291576     t=   106138.8
Qu      27678 E=     2990.9238842905 steps=  846 RMS= 0.83393E-03 Markov E=    -399.0291576     t=   106142.5
Qu      27679 E=     -399.1628343082 steps=  678 RMS= 0.86867E-03 Markov E=    -399.0291576     t=   106145.3
Qu      27680 E=     -393.9278132835 steps=  642 RMS= 0.91539E-03 Markov E=    -399.1628343     t=   106147.8
Qu      27681 E=     -399.1627966925 steps= 1245 RMS= 0.99048E-03 Markov E=    -399.1628343     t=   106153.6
Qu      27682 E=     -392.4070660573 steps=  769 RMS= 0.98905E-03 Markov E=    -399.1627967     t=   106156.8
Qu      27683 E=     -390.5920558123 steps=  653 RMS= 0.93770E-03 Markov E=    -399.1627967     t=   106159.4
Qu      27684 E=     -383.6835318907 steps=  566 RMS= 0.71147E-03 Markov E=    -399.1627967     t=   106161.4
Qu      27685 E=     -396.4159342191 steps=  732 RMS= 0.75951E-03 Markov E=    -399.1627967     t=   106164.4
Qu      27686 E=     -390.4680861449 steps= 1226 RMS= 0.77842E-03 Markov E=    -399.1627967     t=   106169.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27687  did not converge
Qu      27687 E=     -399.1828503182 steps=  991 RMS= 0.34477E-01 Markov E=    -399.1627967     t=   106174.5
Qu      27688 E=     -387.4579449942 steps=  973 RMS= 0.99517E-03 Markov E=    -399.1828503     t=   106178.9
Qu      27689 E=     -398.2222510013 steps=  823 RMS= 0.85733E-03 Markov E=    -399.1828503     t=   106182.3
Qu      27690 E=     -388.4294929136 steps=  897 RMS= 0.96430E-03 Markov E=    -398.2222510     t=   106186.1
Qu      27691 E=     -399.5882311110 steps=  946 RMS= 0.96363E-03 Markov E=    -398.2222510     t=   106190.3
Qu      27692 E=     -399.4017671458 steps=  805 RMS= 0.93059E-03 Markov E=    -399.5882311     t=   106193.7
Qu      27693 E=     -384.0682711855 steps= 1155 RMS= 0.86918E-03 Markov E=    -399.4017671     t=   106199.2
Qu      27694 E=     -399.3991835662 steps=  745 RMS= 0.88868E-03 Markov E=    -399.4017671     t=   106202.3
Qu      27695 E=     -396.6981365156 steps=  595 RMS= 0.95189E-03 Markov E=    -399.3991836     t=   106204.6
WARNING - Quench   27696  did not converge
Qu      27696 E=  1068575.8512754720 steps=10000 RMS= 0.43952     Markov E=    -399.3991836     t=   106259.5
Qu      27697 E=     -395.4904561482 steps=  993 RMS= 0.87572E-03 Markov E=    -399.3991836     t=   106264.0
Qu      27698 E=     -399.3993460341 steps=  487 RMS= 0.80542E-03 Markov E=    -399.3991836     t=   106265.7
Qu      27699 E=     2097.4119959182 steps=  689 RMS= 0.79006E-03 Markov E=    -399.3993460     t=   106268.5
Qu      27700 E=     3284.6817856485 steps=  890 RMS= 0.68702E-03 Markov E=    -399.3993460     t=   106272.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      27701 E=     -399.0150633365 steps=  473 RMS= 0.66989E-03 Markov E=    -399.3993460     t=   106274.1
Qu      27702 E=     -398.6029279999 steps=  807 RMS= 0.81971E-03 Markov E=    -399.0150633     t=   106277.5
Qu      27703 E=     -392.2087241125 steps=  753 RMS= 0.95634E-03 Markov E=    -398.6029280     t=   106280.7
Qu      27704 E=     -385.4522809662 steps=  847 RMS= 0.82732E-03 Markov E=    -398.6029280     t=   106284.4
Qu      27705 E=     -393.5442190072 steps=  788 RMS= 0.96385E-03 Markov E=    -398.6029280     t=   106287.6
Qu      27706 E=     -395.9743147692 steps=  643 RMS= 0.71338E-03 Markov E=    -398.6029280     t=   106290.0
Qu      27707 E=     -399.7354863632 steps=  745 RMS= 0.92528E-03 Markov E=    -398.6029280     t=   106293.1
Qu      27708 E=     -390.7517077530 steps=  428 RMS= 0.99159E-03 Markov E=    -399.7354864     t=   106294.4
Qu      27709 E=     -397.1588507825 steps=  939 RMS= 0.93709E-03 Markov E=    -399.7354864     t=   106298.5
Qu      27710 E=     -395.5810129143 steps= 1459 RMS= 0.89302E-03 Markov E=    -399.7354864     t=   106305.5
Qu      27711 E=     -399.1839059973 steps=  765 RMS= 0.96241E-03 Markov E=    -399.7354864     t=   106308.7
Qu      27712 E=     -399.1839638609 steps=  473 RMS= 0.86685E-03 Markov E=    -399.1839060     t=   106310.2
Qu      27713 E=     2105.3072861615 steps=  887 RMS= 0.86465E-03 Markov E=    -399.1839639     t=   106313.9
Qu      27714 E=     -375.5867426055 steps= 1013 RMS= 0.96459E-03 Markov E=    -399.1839639     t=   106318.2
Qu      27715 E=   147018.1427834452 steps= 4660 RMS= 0.84318E-03 Markov E=    -399.1839639     t=   106343.1
Qu      27716 E=     -385.1682822890 steps=  935 RMS= 0.71126E-03 Markov E=    -399.1839639     t=   106346.9
Qu      27717 E=     -399.4645802025 steps=  738 RMS= 0.95341E-03 Markov E=    -399.1839639     t=   106350.0
Qu      27718 E=     -383.3872679268 steps=  951 RMS= 0.80827E-03 Markov E=    -399.4645802     t=   106354.1
Qu      27719 E=     -382.8264746768 steps=  729 RMS= 0.84027E-03 Markov E=    -399.4645802     t=   106356.9
Qu      27720 E=     -397.3030232651 steps= 1333 RMS= 0.91851E-03 Markov E=    -399.4645802     t=   106363.3
Qu      27721 E=     -399.5916858530 steps=  809 RMS= 0.89861E-03 Markov E=    -399.4645802     t=   106366.7
Qu      27722 E=     -399.7242445043 steps=  469 RMS= 0.85655E-03 Markov E=    -399.5916859     t=   106368.2
Qu      27723 E=     -397.1403823810 steps=  907 RMS= 0.95794E-03 Markov E=    -399.7242445     t=   106372.1
Qu      27724 E=     -399.4545172617 steps=  814 RMS= 0.91390E-03 Markov E=    -399.7242445     t=   106375.5
Qu      27725 E=     -393.4309573886 steps=  629 RMS= 0.90700E-03 Markov E=    -399.4545173     t=   106377.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27726  did not converge
Qu      27726 E=   929039.6955114740 steps= 5627 RMS= 0.19249E-01 Markov E=    -399.4545173     t=   106409.4
WARNING - Quench   27727  did not converge
Qu      27727 E=  1016617.8466079130 steps=10000 RMS=  4.0850     Markov E=    -399.4545173     t=   106462.7
Qu      27728 E=     -399.4064452463 steps=  654 RMS= 0.94687E-03 Markov E=    -399.4545173     t=   106465.3
Qu      27729 E=     -399.7242279194 steps=  511 RMS= 0.88555E-03 Markov E=    -399.4064452     t=   106467.0
Qu      27730 E=     -385.4276570128 steps=  999 RMS= 0.78319E-03 Markov E=    -399.7242279     t=   106471.5
Qu      27731 E=     -399.1854567821 steps=  642 RMS= 0.94547E-03 Markov E=    -399.7242279     t=   106473.9
Qu      27732 E=     -399.1843838087 steps=  574 RMS= 0.87930E-03 Markov E=    -399.1854568     t=   106476.1
Qu      27733 E=     -399.7242862825 steps=  528 RMS= 0.82009E-03 Markov E=    -399.1843838     t=   106477.9
Qu      27734 E=     -399.7242789922 steps=  437 RMS= 0.96241E-03 Markov E=    -399.7242863     t=   106479.3
WARNING - Quench   27735  did not converge
Qu      27735 E=   611861.8997257932 steps=10000 RMS= 0.22880E-01 Markov E=    -399.7242790     t=   106534.0
Qu      27736 E=     -387.5043117857 steps=  803 RMS= 0.77546E-03 Markov E=    -399.7242790     t=   106537.3
Qu      27737 E=     -386.6126574028 steps=  615 RMS= 0.87560E-03 Markov E=    -399.7242790     t=   106539.6
Qu      27738 E=     -389.3103487713 steps=  978 RMS= 0.97963E-03 Markov E=    -399.7242790     t=   106544.0
Qu      27739 E=     -399.7249362184 steps=  511 RMS= 0.96310E-03 Markov E=    -399.7242790     t=   106545.8
Qu      27740 E=     -399.7242191882 steps=  424 RMS= 0.99291E-03 Markov E=    -399.7249362     t=   106547.1
Qu      27741 E=     -399.7242766109 steps=  617 RMS= 0.76644E-03 Markov E=    -399.7242192     t=   106549.4
Qu      27742 E=     -391.0092517363 steps=  678 RMS= 0.85060E-03 Markov E=    -399.7242766     t=   106552.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27743  did not converge
Qu      27743 E=     -377.0011867906 steps=  987 RMS= 0.52082E-01 Markov E=    -399.7242766     t=   106556.4
Qu      27744 E=     -399.7242215295 steps=  695 RMS= 0.96136E-03 Markov E=    -399.7242766     t=   106559.2
Qu      27745 E=     -398.7903258554 steps=  851 RMS= 0.85632E-03 Markov E=    -399.7242215     t=   106562.8
WARNING - Quench   27746  did not converge
Qu      27746 E=  1697781.3323598320 steps=10000 RMS= 0.77739     Markov E=    -399.7242215     t=   106617.6
WARNING - Quench   27747  did not converge
Qu      27747 E=  1173859.7978909910 steps=10000 RMS= 0.87996     Markov E=    -399.7242215     t=   106671.9
Qu      27748 E=     -385.1358828448 steps=  937 RMS= 0.97927E-03 Markov E=    -399.7242215     t=   106675.7
Qu      27749 E=     -399.7248708771 steps=  525 RMS= 0.97851E-03 Markov E=    -399.7242215     t=   106677.6
Qu      27750 E=     -399.7242366483 steps=  522 RMS= 0.98221E-03 Markov E=    -399.7248709     t=   106679.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      27751 E=     -400.4945026516 steps=  975 RMS= 0.70754E-03 Markov E=    -399.7242366     t=   106683.6
Qu      27752 E=     -403.4155808405 steps=  600 RMS= 0.98499E-03 Markov E=    -400.4945027     t=   106685.9
Qu      27753 E=     -392.1872089519 steps=  763 RMS= 0.77132E-03 Markov E=    -403.4155808     t=   106688.9
Qu      27754 E=     -395.3158809536 steps=  813 RMS= 0.97666E-03 Markov E=    -403.4155808     t=   106692.3
Qu      27755 E=     -377.0217005009 steps= 1127 RMS= 0.60091E-03 Markov E=    -403.4155808     t=   106697.4
Qu      27756 E=     -403.4134161436 steps=  623 RMS= 0.92490E-03 Markov E=    -403.4155808     t=   106699.7
Qu      27757 E=     -392.6236936527 steps=  680 RMS= 0.91510E-03 Markov E=    -403.4134161     t=   106702.4
Qu      27758 E=     2990.7661864839 steps=  752 RMS= 0.72881E-03 Markov E=    -403.4134161     t=   106705.3
Qu      27759 E=     -392.9593915830 steps=  490 RMS= 0.94737E-03 Markov E=    -403.4134161     t=   106706.9
Qu      27760 E=     -396.9588277695 steps=  787 RMS= 0.66707E-03 Markov E=    -403.4134161     t=   106710.2
Qu      27761 E=     -387.9575277125 steps=  598 RMS= 0.98898E-03 Markov E=    -403.4134161     t=   106712.4
Qu      27762 E=     -400.8836653684 steps=  467 RMS= 0.99161E-03 Markov E=    -403.4134161     t=   106713.9
Qu      27763 E=     -395.7454559594 steps=  417 RMS= 0.82814E-03 Markov E=    -403.4134161     t=   106715.2
Qu      27764 E=     -395.0854073346 steps=  489 RMS= 0.99042E-03 Markov E=    -403.4134161     t=   106716.9
Qu      27765 E=     -384.1611702646 steps= 1000 RMS= 0.84205E-03 Markov E=    -403.4134161     t=   106721.3
Qu      27766 E=     -395.9995098791 steps=  677 RMS= 0.82379E-03 Markov E=    -403.4134161     t=   106724.1
Qu      27767 E=     2985.4642156544 steps=  898 RMS= 0.87405E-03 Markov E=    -403.4134161     t=   106728.0
Qu      27768 E=     -395.9994927573 steps=  749 RMS= 0.98130E-03 Markov E=    -403.4134161     t=   106731.2
Qu      27769 E=     -395.9059630813 steps=  510 RMS= 0.98976E-03 Markov E=    -403.4134161     t=   106733.0
Qu      27770 E=     -388.4227017922 steps=  987 RMS= 0.97593E-03 Markov E=    -403.4134161     t=   106737.4
Qu      27771 E=     -403.2852016959 steps=  580 RMS= 0.97022E-03 Markov E=    -403.4134161     t=   106739.6
Qu      27772 E=     -403.2856852393 steps=  707 RMS= 0.84605E-03 Markov E=    -403.2852017     t=   106742.5
Qu      27773 E=     -397.5810720647 steps=  687 RMS= 0.90701E-03 Markov E=    -403.2856852     t=   106745.3
Qu      27774 E=     -384.9129315272 steps=  720 RMS= 0.81216E-03 Markov E=    -403.2856852     t=   106748.1
Qu      27775 E=     -388.2468762775 steps=  647 RMS= 0.95152E-03 Markov E=    -403.2856852     t=   106750.5
Qu      27776 E=     -403.2852173413 steps=  458 RMS= 0.95521E-03 Markov E=    -403.2856852     t=   106752.0
Qu      27777 E=     -396.4628818105 steps=  979 RMS= 0.90535E-03 Markov E=    -403.2852173     t=   106756.4
Qu      27778 E=     -403.2852007277 steps=  475 RMS= 0.74080E-03 Markov E=    -403.2852173     t=   106758.0
Qu      27779 E=     -399.7008140847 steps=  778 RMS= 0.92412E-03 Markov E=    -403.2852007     t=   106761.3
Qu      27780 E=     2094.4353977847 steps=  720 RMS= 0.78025E-03 Markov E=    -403.2852007     t=   106764.3
Qu      27781 E=     -403.2686106994 steps=  817 RMS= 0.59729E-03 Markov E=    -403.2852007     t=   106767.8
Qu      27782 E=     -403.4150177442 steps=  470 RMS= 0.98204E-03 Markov E=    -403.2686107     t=   106769.4
Qu      27783 E=     -400.3339811498 steps=  691 RMS= 0.87730E-03 Markov E=    -403.4150177     t=   106772.1
Qu      27784 E=     -400.5990817459 steps=  423 RMS= 0.91882E-03 Markov E=    -403.4150177     t=   106773.4
Qu      27785 E=     -387.2916074042 steps=  693 RMS= 0.94071E-03 Markov E=    -403.4150177     t=   106776.0
Qu      27786 E=     -403.2852071694 steps=  498 RMS= 0.68304E-03 Markov E=    -403.4150177     t=   106777.7
Qu      27787 E=     3272.4390506197 steps=  964 RMS= 0.93932E-03 Markov E=    -403.2852072     t=   106782.0
WARNING - Quench   27788  did not converge
Qu      27788 E=  1066085.3352367320 steps=10000 RMS=  1.2336     Markov E=    -403.2852072     t=   106835.3
Qu      27789 E=     -397.1995881108 steps=  637 RMS= 0.74990E-03 Markov E=    -403.2852072     t=   106837.8
Qu      27790 E=     -401.4597578934 steps=  863 RMS= 0.68839E-03 Markov E=    -403.2852072     t=   106841.6
Qu      27791 E=     -378.3159117422 steps=  795 RMS= 0.79859E-03 Markov E=    -403.2852072     t=   106844.7
Qu      27792 E=     -402.9682619828 steps=  414 RMS= 0.92211E-03 Markov E=    -403.2852072     t=   106846.0
Qu      27793 E=     -396.0522452354 steps=  891 RMS= 0.66171E-03 Markov E=    -402.9682620     t=   106849.8
Qu      27794 E=     -402.9682872625 steps=  463 RMS= 0.97929E-03 Markov E=    -402.9682620     t=   106851.3
Qu      27795 E=     -390.0550609765 steps=  783 RMS= 0.87003E-03 Markov E=    -402.9682873     t=   106854.5
Qu      27796 E=     -399.0273994941 steps=  538 RMS= 0.96030E-03 Markov E=    -402.9682873     t=   106856.3
Qu      27797 E=     -402.9682754693 steps=  570 RMS= 0.95319E-03 Markov E=    -402.9682873     t=   106858.4
Qu      27798 E=     -396.1497988860 steps=  612 RMS= 0.93229E-03 Markov E=    -402.9682755     t=   106860.8
Qu      27799 E=     -402.9682951561 steps=  513 RMS= 0.84770E-03 Markov E=    -402.9682755     t=   106862.6
Qu      27800 E=     -403.2501912409 steps=  760 RMS= 0.81882E-03 Markov E=    -402.9682952     t=   106865.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      27801 E=     -403.2501630342 steps=  427 RMS= 0.93911E-03 Markov E=    -403.2501912     t=   106867.2
Qu      27802 E=     -396.6885819194 steps=  751 RMS= 0.94731E-03 Markov E=    -403.2501630     t=   106870.3
Qu      27803 E=     -394.5190277823 steps=  745 RMS= 0.77943E-03 Markov E=    -403.2501630     t=   106873.3
Qu      27804 E=     -403.2502071571 steps=  419 RMS= 0.82092E-03 Markov E=    -403.2501630     t=   106874.6
Qu      27805 E=     -395.1287493119 steps=  954 RMS= 0.55944E-03 Markov E=    -403.2502072     t=   106878.9
Qu      27806 E=     -380.0860621409 steps=  526 RMS= 0.75086E-03 Markov E=    -403.2502072     t=   106880.7
Qu      27807 E=     -397.0256576217 steps=  931 RMS= 0.70833E-03 Markov E=    -403.2502072     t=   106884.9
Qu      27808 E=     -386.5288720135 steps=  523 RMS= 0.89435E-03 Markov E=    -403.2502072     t=   106886.7
Qu      27809 E=     -402.8419927970 steps=  563 RMS= 0.98112E-03 Markov E=    -403.2502072     t=   106888.8
Qu      27810 E=     -402.8420092611 steps=  525 RMS= 0.76806E-03 Markov E=    -402.8419928     t=   106890.7
Qu      27811 E=     -391.6630834403 steps=  671 RMS= 0.85623E-03 Markov E=    -402.8420093     t=   106893.4
Qu      27812 E=     -391.2381038361 steps=  749 RMS= 0.65008E-03 Markov E=    -402.8420093     t=   106896.5
Qu      27813 E=     -402.9926166947 steps=  659 RMS= 0.93449E-03 Markov E=    -402.8420093     t=   106899.2
Qu      27814 E=     -397.0256071095 steps=  694 RMS= 0.92568E-03 Markov E=    -402.9926167     t=   106902.0
WARNING - Quench   27815  did not converge
Qu      27815 E=  1701223.8739306090 steps=10000 RMS=  1.0772     Markov E=    -402.9926167     t=   106956.5
Qu      27816 E=     -379.1632300759 steps=  968 RMS= 0.92660E-03 Markov E=    -402.9926167     t=   106961.0
Qu      27817 E=     -393.0882514408 steps=  613 RMS= 0.99545E-03 Markov E=    -402.9926167     t=   106963.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27818  did not converge
Qu      27818 E=  1068568.3311777400 steps= 5885 RMS= 0.35995E-02 Markov E=    -402.9926167     t=   106996.7
Qu      27819 E=     -395.3329404012 steps=  545 RMS= 0.95046E-03 Markov E=    -402.9926167     t=   106998.7
Qu      27820 E=     -402.8419973867 steps=  461 RMS= 0.98062E-03 Markov E=    -402.9926167     t=   107000.2
Qu      27821 E=     -402.5580981467 steps=  679 RMS= 0.98986E-03 Markov E=    -402.8419974     t=   107002.9
Qu      27822 E=     -388.9674213055 steps= 1114 RMS= 0.93861E-03 Markov E=    -402.5580981     t=   107007.8
Qu      27823 E=     -385.1646564466 steps=  910 RMS= 0.56396E-03 Markov E=    -402.5580981     t=   107011.5
WARNING - Quench   27824  did not converge
Qu      27824 E=   557107.5532842936 steps=10000 RMS=  2.4298     Markov E=    -402.5580981     t=   107067.8
Qu      27825 E=     -402.0186262545 steps=  502 RMS= 0.96045E-03 Markov E=    -402.5580981     t=   107069.5
Qu      27826 E=     -401.9972219313 steps=  455 RMS= 0.97413E-03 Markov E=    -402.0186263     t=   107071.0
Qu      27827 E=     -389.1368763175 steps=  729 RMS= 0.98422E-03 Markov E=    -401.9972219     t=   107074.0
Qu      27828 E=     -395.5337487146 steps=  935 RMS= 0.93203E-03 Markov E=    -401.9972219     t=   107077.9
Qu      27829 E=     -397.2303682920 steps=  777 RMS= 0.76779E-03 Markov E=    -401.9972219     t=   107081.1
Qu      27830 E=     -401.9972248186 steps=  427 RMS= 0.89896E-03 Markov E=    -401.9972219     t=   107082.5
Qu      27831 E=     -394.6626747292 steps= 1083 RMS= 0.64013E-03 Markov E=    -401.9972248     t=   107087.4
Qu      27832 E=     -391.8322337331 steps=  555 RMS= 0.98548E-03 Markov E=    -401.9972248     t=   107089.4
Qu      27833 E=     -401.2789847415 steps=  504 RMS= 0.89930E-03 Markov E=    -401.9972248     t=   107091.2
Qu      27834 E=     -398.7496202214 steps= 1132 RMS= 0.86357E-03 Markov E=    -401.9972248     t=   107096.4
Qu      27835 E=     -395.0029665839 steps=  743 RMS= 0.93859E-03 Markov E=    -401.9972248     t=   107099.4
Qu      27836 E=     -390.5057400351 steps=  536 RMS= 0.88529E-03 Markov E=    -401.9972248     t=   107101.2
Qu      27837 E=     -397.5264055850 steps=  719 RMS= 0.51318E-03 Markov E=    -401.9972248     t=   107104.1
Qu      27838 E=     -401.9972251594 steps=  651 RMS= 0.92831E-03 Markov E=    -401.9972248     t=   107106.6
Qu      27839 E=     -393.6645441698 steps=  923 RMS= 0.82203E-03 Markov E=    -401.9972252     t=   107110.5
Qu      27840 E=     -389.3988177412 steps=  482 RMS= 0.99469E-03 Markov E=    -401.9972252     t=   107112.0
Qu      27841 E=     -401.9972298903 steps=  476 RMS= 0.91969E-03 Markov E=    -401.9972252     t=   107113.6
Qu      27842 E=     -393.7152397955 steps=  683 RMS= 0.74010E-03 Markov E=    -401.9972299     t=   107116.4
Qu      27843 E=     -394.3309902028 steps=  535 RMS= 0.90893E-03 Markov E=    -401.9972299     t=   107118.3
Qu      27844 E=     -392.8987447076 steps=  620 RMS= 0.68825E-03 Markov E=    -401.9972299     t=   107120.7
Qu      27845 E=     -401.9972294144 steps=  477 RMS= 0.99545E-03 Markov E=    -401.9972299     t=   107122.3
Qu      27846 E=     -397.2481798893 steps=  580 RMS= 0.91124E-03 Markov E=    -401.9972294     t=   107124.5
Qu      27847 E=     -390.0982065231 steps=  585 RMS= 0.82306E-03 Markov E=    -401.9972294     t=   107126.7
Qu      27848 E=     -397.5281018235 steps= 1036 RMS= 0.91155E-03 Markov E=    -401.9972294     t=   107131.3
WARNING - Quench   27849  did not converge
Qu      27849 E=  1173864.0585964850 steps=10000 RMS=  3.9645     Markov E=    -401.9972294     t=   107186.5
Qu      27850 E=     -400.9797579572 steps=  477 RMS= 0.99694E-03 Markov E=    -401.9972294     t=   107188.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      27851 E=     -393.0523774786 steps= 1243 RMS= 0.96035E-03 Markov E=    -400.9797580     t=   107193.9
Qu      27852 E=     -386.9941643503 steps=  784 RMS= 0.78288E-03 Markov E=    -400.9797580     t=   107197.1
Qu      27853 E=     -393.2537235382 steps=  786 RMS= 0.75747E-03 Markov E=    -400.9797580     t=   107200.3
Qu      27854 E=     -400.9798046347 steps=  545 RMS= 0.86915E-03 Markov E=    -400.9797580     t=   107202.3
Qu      27855 E=     -402.9131294508 steps=  485 RMS= 0.75977E-03 Markov E=    -400.9798046     t=   107203.9
Qu      27856 E=     -396.3854724991 steps=  487 RMS= 0.94776E-03 Markov E=    -402.9131295     t=   107205.6
Qu      27857 E=     -396.3855297133 steps=  563 RMS= 0.97789E-03 Markov E=    -396.3854725     t=   107207.6
Qu      27858 E=     -394.7777691238 steps=  831 RMS= 0.79517E-03 Markov E=    -396.3855297     t=   107211.1
Qu      27859 E=     -389.6197872523 steps=  984 RMS= 0.84063E-03 Markov E=    -394.7777691     t=   107215.4
Qu      27860 E=     -385.3392345091 steps=  648 RMS= 0.83911E-03 Markov E=    -394.7777691     t=   107217.9
Qu      27861 E=     -393.6278547492 steps=  491 RMS= 0.81059E-03 Markov E=    -394.7777691     t=   107219.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27862  did not converge
Qu      27862 E=   403897.4220042478 steps= 7394 RMS= 0.16304E-01 Markov E=    -394.7777691     t=   107261.4
Qu      27863 E=     -394.9318894540 steps=  482 RMS= 0.99990E-03 Markov E=    -394.7777691     t=   107263.0
Qu      27864 E=     -391.4431516855 steps=  866 RMS= 0.55842E-03 Markov E=    -394.9318895     t=   107266.7
Qu      27865 E=     -389.4927357311 steps=  678 RMS= 0.85381E-03 Markov E=    -394.9318895     t=   107269.5
Qu      27866 E=     -393.7395240816 steps=  772 RMS= 0.82818E-03 Markov E=    -394.9318895     t=   107272.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27867  did not converge
Qu      27867 E=     -393.4803802182 steps=  995 RMS=  14.872     Markov E=    -393.7395241     t=   107277.1
Qu      27868 E=     -393.1153649282 steps=  457 RMS= 0.90904E-03 Markov E=    -393.4803802     t=   107278.6
Qu      27869 E=     -390.3303757844 steps=  503 RMS= 0.94051E-03 Markov E=    -393.4803802     t=   107280.4
Qu      27870 E=     -398.0598901634 steps=  472 RMS= 0.94379E-03 Markov E=    -390.3303758     t=   107282.0
Qu      27871 E=   296416.2606014720 steps= 7681 RMS= 0.93618E-03 Markov E=    -398.0598902     t=   107325.0
Qu      27872 E=     -400.0245761714 steps=  972 RMS= 0.68773E-03 Markov E=    -398.0598902     t=   107329.4
Qu      27873 E=     -400.1779486701 steps=  450 RMS= 0.91262E-03 Markov E=    -400.0245762     t=   107330.8
Qu      27874 E=     -401.3934725638 steps=  402 RMS= 0.91519E-03 Markov E=    -400.1779487     t=   107332.0
Qu      27875 E=     -401.6585387549 steps=  757 RMS= 0.83910E-03 Markov E=    -401.3934726     t=   107335.1
Qu      27876 E=     -397.3475785169 steps=  735 RMS= 0.82581E-03 Markov E=    -401.6585388     t=   107338.1
Qu      27877 E=     -392.8497313873 steps=  776 RMS= 0.98843E-03 Markov E=    -401.6585388     t=   107341.4
Qu      27878 E=     -392.1115587905 steps=  736 RMS= 0.95083E-03 Markov E=    -401.6585388     t=   107344.5
Qu      27879 E=     -401.3112067932 steps=  763 RMS= 0.97946E-03 Markov E=    -401.6585388     t=   107347.6
Qu      27880 E=     -401.1910426589 steps=  430 RMS= 0.84529E-03 Markov E=    -401.3112068     t=   107349.0
Qu      27881 E=     -401.1887113398 steps=  378 RMS= 0.87946E-03 Markov E=    -401.1910427     t=   107350.1
Qu      27882 E=     -388.7057242051 steps=  732 RMS= 0.73010E-03 Markov E=    -401.1887113     t=   107353.1
Qu      27883 E=     -401.1887328541 steps=  502 RMS= 0.94107E-03 Markov E=    -401.1887113     t=   107354.8
Qu      27884 E=     -393.3807629127 steps=  645 RMS= 0.91781E-03 Markov E=    -401.1887329     t=   107357.3
Qu      27885 E=     -385.0032677912 steps=  694 RMS= 0.72302E-03 Markov E=    -401.1887329     t=   107359.9
Qu      27886 E=     -399.1265793767 steps=  657 RMS= 0.90104E-03 Markov E=    -401.1887329     t=   107362.5
WARNING - Quench   27887  did not converge
Qu      27887 E=   950124.1830676941 steps=10000 RMS=  1.8841     Markov E=    -401.1887329     t=   107416.8
Qu      27888 E=     -396.8604515082 steps=  496 RMS= 0.92200E-03 Markov E=    -401.1887329     t=   107418.4
Qu      27889 E=     -398.9166417084 steps=  853 RMS= 0.91752E-03 Markov E=    -401.1887329     t=   107422.1
Qu      27890 E=     -380.9188123066 steps=  837 RMS= 0.89064E-03 Markov E=    -401.1887329     t=   107425.6
Qu      27891 E=     -401.1886490060 steps=  709 RMS= 0.94615E-03 Markov E=    -401.1887329     t=   107428.6
Qu      27892 E=     -379.9747987061 steps=  991 RMS= 0.77425E-03 Markov E=    -401.1886490     t=   107433.1
Qu      27893 E=     -391.2754549286 steps= 1022 RMS= 0.85913E-03 Markov E=    -401.1886490     t=   107437.8
Qu      27894 E=     -401.1887537528 steps=  497 RMS= 0.88338E-03 Markov E=    -401.1886490     t=   107439.6
Qu      27895 E=     -401.1886429731 steps=  467 RMS= 0.96937E-03 Markov E=    -401.1887538     t=   107441.1
Qu      27896 E=     -401.1887229026 steps=  384 RMS= 0.95720E-03 Markov E=    -401.1886430     t=   107442.3
Qu      27897 E=     -393.1374582254 steps= 1234 RMS= 0.98766E-03 Markov E=    -401.1887229     t=   107447.9
Qu      27898 E=     -391.6505929173 steps= 1008 RMS= 0.95583E-03 Markov E=    -401.1887229     t=   107452.5
Qu      27899 E=     -400.1809082474 steps=  663 RMS= 0.78809E-03 Markov E=    -401.1887229     t=   107455.1
Qu      27900 E=     -387.0060190371 steps=  717 RMS= 0.60382E-03 Markov E=    -401.1887229     t=   107457.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      27901 E=     -401.1887567562 steps=  411 RMS= 0.85450E-03 Markov E=    -401.1887229     t=   107459.3
Qu      27902 E=     -399.3047444278 steps=  479 RMS= 0.83459E-03 Markov E=    -401.1887568     t=   107460.9
Qu      27903 E=     -399.4209439970 steps=  785 RMS= 0.62235E-03 Markov E=    -401.1887568     t=   107464.2
Qu      27904 E=     -381.6726129547 steps=  709 RMS= 0.89620E-03 Markov E=    -401.1887568     t=   107467.1
Qu      27905 E=     -388.3433338797 steps=  710 RMS= 0.83914E-03 Markov E=    -401.1887568     t=   107469.7
Qu      27906 E=     -401.1887666710 steps=  759 RMS= 0.97679E-03 Markov E=    -401.1887568     t=   107472.9
Qu      27907 E=     -395.7211006990 steps=  831 RMS= 0.99748E-03 Markov E=    -401.1887667     t=   107476.4
Qu      27908 E=     -401.2532072343 steps=  480 RMS= 0.78408E-03 Markov E=    -401.1887667     t=   107478.0
Qu      27909 E=     -397.9689279996 steps=  672 RMS= 0.83974E-03 Markov E=    -401.2532072     t=   107480.7
Qu      27910 E=     -398.2074352074 steps=  494 RMS= 0.77736E-03 Markov E=    -401.2532072     t=   107482.4
Qu      27911 E=     -395.1104392114 steps=  842 RMS= 0.87355E-03 Markov E=    -401.2532072     t=   107486.0
Qu      27912 E=     -397.8817980777 steps= 1011 RMS= 0.65267E-03 Markov E=    -401.2532072     t=   107490.5
Qu      27913 E=     -400.1809004744 steps= 1130 RMS= 0.97593E-03 Markov E=    -401.2532072     t=   107495.6
Qu      27914 E=     -398.1919530629 steps=  751 RMS= 0.92241E-03 Markov E=    -401.2532072     t=   107498.7
Qu      27915 E=     -397.5985190447 steps=  740 RMS= 0.73760E-03 Markov E=    -401.2532072     t=   107501.7
Qu      27916 E=     -401.1887619937 steps=  497 RMS= 0.88929E-03 Markov E=    -401.2532072     t=   107503.4
Qu      27917 E=     -383.8186886150 steps= 1078 RMS= 0.75538E-03 Markov E=    -401.1887620     t=   107508.0
Qu      27918 E=     -397.3987962731 steps=  614 RMS= 0.93647E-03 Markov E=    -401.1887620     t=   107510.3
Qu      27919 E=     3291.2930006773 steps=  816 RMS= 0.95035E-03 Markov E=    -401.1887620     t=   107513.6
Qu      27920 E=     -401.1887282795 steps=  447 RMS= 0.90853E-03 Markov E=    -401.1887620     t=   107515.0
Qu      27921 E=     -396.5854055238 steps=  504 RMS= 0.65144E-03 Markov E=    -401.1887283     t=   107516.8
Qu      27922 E=     -399.0182925022 steps=  481 RMS= 0.99971E-03 Markov E=    -401.1887283     t=   107518.4
Qu      27923 E=     -394.2977385316 steps=  650 RMS= 0.63434E-03 Markov E=    -399.0182925     t=   107520.9
Qu      27924 E=     -384.5284916185 steps=  783 RMS= 0.74707E-03 Markov E=    -399.0182925     t=   107524.0
Qu      27925 E=     -389.6861788670 steps=  912 RMS= 0.87152E-03 Markov E=    -399.0182925     t=   107527.9
Qu      27926 E=     3276.6164449193 steps=  922 RMS= 0.65024E-03 Markov E=    -399.0182925     t=   107531.8
Qu      27927 E=     -396.1751367428 steps= 1020 RMS= 0.89020E-03 Markov E=    -399.0182925     t=   107536.3
Qu      27928 E=     -391.6699181367 steps=  723 RMS= 0.62217E-03 Markov E=    -399.0182925     t=   107539.2
Qu      27929 E=     -392.1552719561 steps=  875 RMS= 0.95365E-03 Markov E=    -399.0182925     t=   107542.9
Qu      27930 E=     -397.1033744315 steps=  717 RMS= 0.83093E-03 Markov E=    -399.0182925     t=   107545.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27931  did not converge
Qu      27931 E=   426699.4519101806 steps= 5575 RMS= 0.26233E-02 Markov E=    -399.0182925     t=   107576.3
Qu      27932 E=     -390.0557309544 steps=  735 RMS= 0.79214E-03 Markov E=    -399.0182925     t=   107579.3
Qu      27933 E=     4408.9034893394 steps=  780 RMS= 0.80317E-03 Markov E=    -399.0182925     t=   107582.5
Qu      27934 E=     -399.0182808985 steps=  411 RMS= 0.96962E-03 Markov E=    -399.0182925     t=   107583.8
Qu      27935 E=     -399.1561504884 steps=  720 RMS= 0.90524E-03 Markov E=    -399.0182809     t=   107586.7
Qu      27936 E=     -385.0131110509 steps=  728 RMS= 0.68649E-03 Markov E=    -399.1561505     t=   107589.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27937  did not converge
Qu      27937 E=   406059.0103086213 steps= 8532 RMS= 0.28753E-02 Markov E=    -399.1561505     t=   107637.3
Qu      27938 E=     2973.0276159234 steps=  757 RMS= 0.86657E-03 Markov E=    -399.1561505     t=   107640.5
Qu      27939 E=     -396.4226721585 steps=  848 RMS= 0.92057E-03 Markov E=    -399.1561505     t=   107644.1
Qu      27940 E=     -392.6130519748 steps=  871 RMS= 0.75785E-03 Markov E=    -399.1561505     t=   107647.9
Qu      27941 E=     -399.0183965849 steps= 1140 RMS= 0.75915E-03 Markov E=    -399.1561505     t=   107653.1
Qu      27942 E=     -399.0192278929 steps=  774 RMS= 0.93347E-03 Markov E=    -399.0183966     t=   107656.4
Qu      27943 E=     -389.7352625215 steps=  765 RMS= 0.72805E-03 Markov E=    -399.0192279     t=   107659.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench   27944  did not converge
Qu      27944 E=  1460432.9532723500 steps=10000 RMS= 0.17376E-01 Markov E=    -399.0192279     t=   107715.3
Qu      27945 E=     -395.5266254005 steps=  832 RMS= 0.64685E-03 Markov E=    -399.0192279     t=   107718.8
Qu      27946 E=     -393.8895839886 steps=  765 RMS= 0.99585E-03 Markov E=    -399.0192279     t=   107721.9
Qu      27947 E=     -387.0673229536 steps=  675 RMS= 0.80371E-03 Markov E=    -399.0192279     t=   107724.7
Qu      27948 E=     -399.0183189148 steps=  512 RMS= 0.92180E-03 Markov E=    -399.0192279     t=   107726.4
Qu      27949 E=     -396.1750595625 steps=  623 RMS= 0.95439E-03 Markov E=    -399.0183189     t=   107728.9
Qu      27950 E=     -390.6864528780 steps=  667 RMS= 0.68358E-03 Markov E=    -399.0183189     t=   107731.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      27951 E=     -383.7386549076 steps=  711 RMS= 0.72612E-03 Markov E=    -399.0183189     t=   107734.4
Qu      27952 E=     -394.0827195585 steps=  569 RMS= 0.81029E-03 Markov E=    -399.0183189     t=   107736.5
Qu      27953 E=     -394.1775226185 steps=  828 RMS= 0.61415E-03 Markov E=    -399.0183189     t=   107740.0
Qu      27954 E=     -382.5911091741 steps=  524 RMS= 0.88030E-03 Markov E=    -399.0183189     t=   107741.9
Qu      27955 E=     -398.3641104238 steps=  557 RMS= 0.87526E-03 Markov E=    -399.0183189     t=   107743.9
Qu      27956 E=     -392.3152962528 steps=  688 RMS= 0.76345E-03 Markov E=    -398.3641104     t=   107746.6
Qu      27957 E=     -390.2588232571 steps=  417 RMS= 0.96869E-03 Markov E=    -398.3641104     t=   107748.0
Qu      27958 E=     -399.0183465859 steps=  477 RMS= 0.98517E-03 Markov E=    -398.3641104     t=   107749.6
Qu      27959 E=     -398.4981379288 steps=  421 RMS= 0.88094E-03 Markov E=    -399.0183466     t=   107750.9
Qu      27960 E=     -391.7753033912 steps=  889 RMS= 0.66133E-03 Markov E=    -399.0183466     t=   107754.8
Qu      27961 E=     -399.0183747903 steps=  457 RMS= 0.98901E-03 Markov E=    -399.0183466     t=   107756.3
Qu      27962 E=     -395.0283718051 steps=  975 RMS= 0.90998E-03 Markov E=    -399.0183748     t=   107760.6
Qu      27963 E=     -393.9211023529 steps=  512 RMS= 0.85156E-03 Markov E=    -395.0283718     t=   107762.4
Qu      27964 E=     -376.3937675678 steps=  891 RMS= 0.82008E-03 Markov E=    -395.0283718     t=   107766.3
Qu      27965 E=     -397.2145361637 steps=  769 RMS= 0.80115E-03 Markov E=    -395.0283718     t=   107769.4
Qu      27966 E=     -397.6245006799 steps=  514 RMS= 0.83290E-03 Markov E=    -397.2145362     t=   107771.1
Qu      27967 E=     -397.6255365754 steps=  864 RMS= 0.77148E-03 Markov E=    -397.6245007     t=   107774.7
Qu      27968 E=     -399.3906385737 steps=  724 RMS= 0.87147E-03 Markov E=    -397.6255366     t=   107777.5
Qu      27969 E=     -398.6059843056 steps=  651 RMS= 0.95709E-03 Markov E=    -399.3906386     t=   107780.1
Qu      27970 E=     -387.6264286300 steps=  808 RMS= 0.94515E-03 Markov E=    -399.3906386     t=   107783.4
Qu      27971 E=     -396.7093411444 steps=  497 RMS= 0.99922E-03 Markov E=    -399.3906386     t=   107785.0
Qu      27972 E=     -394.5048082790 steps=  809 RMS= 0.57439E-03 Markov E=    -399.3906386     t=   107788.5
Qu      27973 E=     -382.4300104976 steps=  737 RMS= 0.83109E-03 Markov E=    -399.3906386     t=   107791.4
Qu      27974 E=     -392.6390700972 steps=  934 RMS= 0.95038E-03 Markov E=    -399.3906386     t=   107795.2
Qu      27975 E=     -399.3853152260 steps=  441 RMS= 0.81071E-03 Markov E=    -399.3906386     t=   107796.6
Qu      27976 E=     -395.2429443073 steps=  619 RMS= 0.67974E-03 Markov E=    -399.3853152     t=   107799.0
Qu      27977 E=     -393.3590070137 steps=  840 RMS= 0.90694E-03 Markov E=    -399.3853152     t=   107802.5
Qu      27978 E=     -393.9026703142 steps=  671 RMS= 0.83254E-03 Markov E=    -399.3853152     t=   107805.1
Qu      27979 E=     -389.1709965783 steps=  623 RMS= 0.67472E-03 Markov E=    -399.3853152     t=   107807.6
Qu      27980 E=     -388.0711127500 steps=  561 RMS= 0.94201E-03 Markov E=    -399.3853152     t=   107809.5
Qu      27981 E=     -399.3853578571 steps=  456 RMS= 0.73706E-03 Markov E=    -399.3853152     t=   107811.1
Qu      27982 E=     -387.0070565581 steps=  644 RMS= 0.71954E-03 Markov E=    -399.3853579     t=   107813.6
Qu      27983 E=     -394.1569310463 steps=  659 RMS= 0.90676E-03 Markov E=    -399.3853579     t=   107816.2
Qu      27984 E=     -399.4455727332 steps=  714 RMS= 0.92619E-03 Markov E=    -399.3853579     t=   107819.1
Qu      27985 E=     -393.7736461735 steps=  747 RMS= 0.74444E-03 Markov E=    -399.4455727     t=   107822.2
Qu      27986 E=     -392.4819539959 steps=  733 RMS= 0.86224E-03 Markov E=    -399.4455727     t=   107825.2
Qu      27987 E=     -399.2569995368 steps=  717 RMS= 0.84722E-03 Markov E=    -399.4455727     t=   107828.1
WARNING - Quench   27988  did not converge
Qu      27988 E=  1007518.6124663430 steps=10000 RMS=  1.1097     Markov E=    -399.2569995     t=   107884.7
Qu      27989 E=     -396.3185369126 steps=  382 RMS= 0.94968E-03 Markov E=    -399.2569995     t=   107885.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   27990  did not converge
Qu      27990 E=     -394.6288901922 steps=  987 RMS=  3.9367     Markov E=    -399.2569995     t=   107890.4
Qu      27991 E=     -395.1958708198 steps=  735 RMS= 0.86200E-03 Markov E=    -399.2569995     t=   107893.4
Qu      27992 E=     -399.1585601797 steps=  503 RMS= 0.96413E-03 Markov E=    -399.2569995     t=   107895.1
Qu      27993 E=     -399.1585695127 steps= 1029 RMS= 0.82057E-03 Markov E=    -399.1585602     t=   107899.8
Qu      27994 E=     -388.0244402708 steps=  800 RMS= 0.63594E-03 Markov E=    -399.1585695     t=   107903.1
Qu      27995 E=     -399.3853214665 steps=  792 RMS= 0.92227E-03 Markov E=    -399.1585695     t=   107906.5
Qu      27996 E=     -387.5961979684 steps=  481 RMS= 0.90613E-03 Markov E=    -399.3853215     t=   107908.2
Qu      27997 E=     -388.6594649505 steps=  790 RMS= 0.87397E-03 Markov E=    -399.3853215     t=   107911.5
Qu      27998 E=     -383.4924929235 steps=  758 RMS= 0.86312E-03 Markov E=    -399.3853215     t=   107914.6
Qu      27999 E=     -391.6843930091 steps=  580 RMS= 0.80685E-03 Markov E=    -399.3853215     t=   107916.6
Qu      28000 E=     -396.2302875120 steps=  923 RMS= 0.77428E-03 Markov E=    -399.3853215     t=   107920.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      28001 E=     -399.0523158492 steps=  743 RMS= 0.54929E-03 Markov E=    -399.3853215     t=   107923.6
Qu      28002 E=     -399.0278146164 steps=  568 RMS= 0.84468E-03 Markov E=    -399.0523158     t=   107925.8
Qu      28003 E=     -398.0169702419 steps=  537 RMS= 0.85473E-03 Markov E=    -399.0278146     t=   107927.7
Qu      28004 E=     -388.4775276986 steps=  679 RMS= 0.88666E-03 Markov E=    -398.0169702     t=   107930.4
Qu      28005 E=     -398.0169714976 steps=  653 RMS= 0.86459E-03 Markov E=    -398.0169702     t=   107932.9
Qu      28006 E=     3277.2203477299 steps=  993 RMS= 0.71264E-03 Markov E=    -398.0169715     t=   107937.3
Qu      28007 E=     -386.2185342644 steps=  918 RMS= 0.89786E-03 Markov E=    -398.0169715     t=   107941.2
Qu      28008 E=   145866.0608451269 steps= 6631 RMS= 0.77233E-03 Markov E=    -398.0169715     t=   107977.7
Qu      28009 E=     -385.5465435124 steps=  761 RMS= 0.79199E-03 Markov E=    -398.0169715     t=   107980.9
Qu      28010 E=     -398.0169780987 steps=  562 RMS= 0.85625E-03 Markov E=    -398.0169715     t=   107982.9
Qu      28011 E=     3268.7949178777 steps=  924 RMS= 0.62657E-03 Markov E=    -398.0169781     t=   107987.0
Qu      28012 E=     -395.2296932622 steps=  452 RMS= 0.97795E-03 Markov E=    -398.0169781     t=   107988.5
Qu      28013 E=     3273.4231746218 steps=  833 RMS= 0.82613E-03 Markov E=    -398.0169781     t=   107992.1
Qu      28014 E=     -398.0169715489 steps=  766 RMS= 0.96750E-03 Markov E=    -398.0169781     t=   107995.3
Qu      28015 E=     -398.0169477984 steps=  452 RMS= 0.97977E-03 Markov E=    -398.0169715     t=   107996.8
Qu      28016 E=     -388.7419330161 steps=  729 RMS= 0.97991E-03 Markov E=    -398.0169478     t=   107999.7
Qu      28017 E=     -388.1188408416 steps=  963 RMS= 0.96788E-03 Markov E=    -398.0169478     t=   108003.8
Qu      28018 E=     -392.3271807488 steps=  957 RMS= 0.82882E-03 Markov E=    -398.0169478     t=   108008.0
Qu      28019 E=     -390.7141080147 steps= 1122 RMS= 0.91704E-03 Markov E=    -398.0169478     t=   108013.1
Qu      28020 E=     -386.1570936117 steps= 1474 RMS= 0.88766E-03 Markov E=    -398.0169478     t=   108019.9
Qu      28021 E=     -391.7089988353 steps=  874 RMS= 0.91983E-03 Markov E=    -398.0169478     t=   108023.6
Qu      28022 E=     -393.7274594045 steps=  568 RMS= 0.77288E-03 Markov E=    -398.0169478     t=   108025.6
Qu      28023 E=     -394.8782469462 steps=  774 RMS= 0.96975E-03 Markov E=    -398.0169478     t=   108028.9
Qu      28024 E=     -398.0182127818 steps=  699 RMS= 0.78641E-03 Markov E=    -398.0169478     t=   108031.6
Qu      28025 E=     -387.7541273728 steps=  741 RMS= 0.87299E-03 Markov E=    -398.0182128     t=   108034.7
Qu      28026 E=     -398.0168667170 steps=  630 RMS= 0.94857E-03 Markov E=    -398.0182128     t=   108037.1
Qu      28027 E=     -398.0169624143 steps=  414 RMS= 0.92786E-03 Markov E=    -398.0168667     t=   108038.3
Qu      28028 E=     -383.2902532534 steps=  687 RMS= 0.87212E-03 Markov E=    -398.0169624     t=   108040.9
Qu      28029 E=     -386.4921900091 steps=  755 RMS= 0.80936E-03 Markov E=    -398.0169624     t=   108044.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28030  did not converge
Qu      28030 E=     -387.2484982507 steps=  997 RMS= 0.39137E-01 Markov E=    -398.0169624     t=   108048.4
Qu      28031 E=     -396.6950230430 steps=  670 RMS= 0.77950E-03 Markov E=    -398.0169624     t=   108051.0
Qu      28032 E=     -394.8801536549 steps=  532 RMS= 0.96133E-03 Markov E=    -396.6950230     t=   108052.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28033  did not converge
Qu      28033 E=   604877.6498566194 steps= 5204 RMS= 0.35100E-01 Markov E=    -396.6950230     t=   108081.1
Qu      28034 E=     -398.0169771656 steps=  479 RMS= 0.85066E-03 Markov E=    -396.6950230     t=   108082.8
Qu      28035 E=     -396.6949794010 steps=  404 RMS= 0.56483E-03 Markov E=    -398.0169772     t=   108084.0
Qu      28036 E=     -397.0098188921 steps=  722 RMS= 0.97242E-03 Markov E=    -398.0169772     t=   108086.8
Qu      28037 E=     -392.3359451515 steps=  919 RMS= 0.95595E-03 Markov E=    -398.0169772     t=   108090.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28038  did not converge
Qu      28038 E=  1163977.8460315540 steps= 9189 RMS= 0.93613E-02 Markov E=    -398.0169772     t=   108141.3
Qu      28039 E=     -394.2874760072 steps=  777 RMS= 0.95454E-03 Markov E=    -398.0169772     t=   108144.5
Qu      28040 E=     -398.0169216366 steps=  840 RMS= 0.94385E-03 Markov E=    -398.0169772     t=   108148.0
Qu      28041 E=     -387.7543414138 steps=  659 RMS= 0.94813E-03 Markov E=    -398.0169216     t=   108150.6
Qu      28042 E=     -392.2542273582 steps=  974 RMS= 0.88172E-03 Markov E=    -398.0169216     t=   108154.7
Qu      28043 E=     -394.2573202399 steps=  728 RMS= 0.96782E-03 Markov E=    -398.0169216     t=   108157.6
Qu      28044 E=     -378.5898289439 steps=  644 RMS= 0.79204E-03 Markov E=    -398.0169216     t=   108160.2
Qu      28045 E=     1571.7475293760 steps=  621 RMS= 0.87709E-03 Markov E=    -398.0169216     t=   108162.6
Qu      28046 E=     -382.4630017809 steps=  508 RMS= 0.92944E-03 Markov E=    -398.0169216     t=   108164.2
Qu      28047 E=     -398.1736993186 steps=  676 RMS= 0.98834E-03 Markov E=    -398.0169216     t=   108167.0
Qu      28048 E=     -398.1738433817 steps=  524 RMS= 0.97904E-03 Markov E=    -398.1736993     t=   108168.8
Qu      28049 E=     -398.1737033701 steps=  730 RMS= 0.91747E-03 Markov E=    -398.1738434     t=   108171.8
Qu      28050 E=     -390.3837989582 steps=  480 RMS= 0.94715E-03 Markov E=    -398.1737034     t=   108173.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      28051 E=     -397.4771253247 steps=  706 RMS= 0.81233E-03 Markov E=    -398.1737034     t=   108176.3
Qu      28052 E=     -398.1737246411 steps=  387 RMS= 0.92457E-03 Markov E=    -398.1737034     t=   108177.5
Qu      28053 E=     -392.0283444805 steps=  787 RMS= 0.97293E-03 Markov E=    -398.1737246     t=   108180.8
Qu      28054 E=     -396.5262741588 steps=  594 RMS= 0.87560E-03 Markov E=    -398.1737246     t=   108183.1
Qu      28055 E=     -398.1742772856 steps=  844 RMS= 0.86607E-03 Markov E=    -398.1737246     t=   108186.7
Qu      28056 E=     -398.1737642706 steps=  531 RMS= 0.90214E-03 Markov E=    -398.1742773     t=   108188.6
Qu      28057 E=     -382.6061404394 steps=  498 RMS= 0.92270E-03 Markov E=    -398.1737643     t=   108190.2
Qu      28058 E=     -396.8496765186 steps=  437 RMS= 0.97675E-03 Markov E=    -398.1737643     t=   108191.6
Qu      28059 E=     3271.2380273542 steps=  687 RMS= 0.55147E-03 Markov E=    -398.1737643     t=   108194.4
Qu      28060 E=     -375.0946571917 steps=  872 RMS= 0.79891E-03 Markov E=    -398.1737643     t=   108198.2
Qu      28061 E=     -387.9428045085 steps=  802 RMS= 0.99433E-03 Markov E=    -398.1737643     t=   108201.6
Qu      28062 E=     2980.7729358985 steps=  846 RMS= 0.85399E-03 Markov E=    -398.1737643     t=   108205.2
Qu      28063 E=     -398.1738211179 steps=  686 RMS= 0.74033E-03 Markov E=    -398.1737643     t=   108207.9
Qu      28064 E=     -392.8642273415 steps=  475 RMS= 0.96102E-03 Markov E=    -398.1738211     t=   108209.5
Qu      28065 E=     -392.0573544654 steps=  552 RMS= 0.93191E-03 Markov E=    -398.1738211     t=   108211.6
Qu      28066 E=     -390.8838217652 steps=  861 RMS= 0.76121E-03 Markov E=    -398.1738211     t=   108215.2
Qu      28067 E=     -398.1737336465 steps=  487 RMS= 0.98916E-03 Markov E=    -398.1738211     t=   108216.9
Qu      28068 E=     -387.8313504235 steps=  686 RMS= 0.85118E-03 Markov E=    -398.1737336     t=   108219.6
WARNING - Quench   28069  did not converge
Qu      28069 E=   604887.0556672026 steps=10000 RMS= 0.36635     Markov E=    -398.1737336     t=   108275.5
Qu      28070 E=     -382.1429583044 steps=  679 RMS= 0.99749E-03 Markov E=    -398.1737336     t=   108278.1
Qu      28071 E=     -386.8004713655 steps=  834 RMS= 0.67409E-03 Markov E=    -398.1737336     t=   108281.7
Qu      28072 E=     -395.7801284515 steps=  550 RMS= 0.99955E-03 Markov E=    -398.1737336     t=   108283.7
Qu      28073 E=     -397.8162902314 steps=  814 RMS= 0.96352E-03 Markov E=    -398.1737336     t=   108287.3
Qu      28074 E=     -397.2385640772 steps=  945 RMS= 0.91404E-03 Markov E=    -397.8162902     t=   108291.5
Qu      28075 E=     -389.5525794138 steps=  669 RMS= 0.85557E-03 Markov E=    -397.2385641     t=   108294.1
Qu      28076 E=     -398.6991217312 steps=  606 RMS= 0.71720E-03 Markov E=    -397.2385641     t=   108296.5
Qu      28077 E=     -396.7556573519 steps=  649 RMS= 0.89605E-03 Markov E=    -398.6991217     t=   108299.0
Qu      28078 E=     -402.4417173635 steps=  418 RMS= 0.89584E-03 Markov E=    -398.6991217     t=   108300.3
Qu      28079 E=     -397.2611995034 steps=  395 RMS= 0.97701E-03 Markov E=    -402.4417174     t=   108301.5
Qu      28080 E=     -386.3741317944 steps=  791 RMS= 0.89640E-03 Markov E=    -402.4417174     t=   108304.8
Qu      28081 E=     -400.8071971620 steps=  405 RMS= 0.81123E-03 Markov E=    -402.4417174     t=   108306.1
Qu      28082 E=     -402.4417349781 steps=  723 RMS= 0.68248E-03 Markov E=    -402.4417174     t=   108309.1
Qu      28083 E=     -395.0414978926 steps=  853 RMS= 0.77684E-03 Markov E=    -402.4417350     t=   108312.7
Qu      28084 E=     -385.2701887659 steps=  599 RMS= 0.97927E-03 Markov E=    -402.4417350     t=   108314.9
Qu      28085 E=     -400.8071597771 steps=  749 RMS= 0.94593E-03 Markov E=    -402.4417350     t=   108318.1
Qu      28086 E=     -391.5943535513 steps= 1282 RMS= 0.74889E-03 Markov E=    -400.8071598     t=   108324.0
Qu      28087 E=     -393.3061889884 steps=  671 RMS= 0.96520E-03 Markov E=    -400.8071598     t=   108326.7
Qu      28088 E=     -382.0076951720 steps= 1438 RMS= 0.90028E-03 Markov E=    -400.8071598     t=   108333.5
Qu      28089 E=     -389.7078344224 steps=  791 RMS= 0.81432E-03 Markov E=    -400.8071598     t=   108336.8
WARNING - Quench   28090  did not converge
Qu      28090 E=  1177549.9229736050 steps=10000 RMS=  2.3702     Markov E=    -400.8071598     t=   108392.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28091  did not converge
Qu      28091 E=     -392.7964304810 steps=  981 RMS= 0.56862     Markov E=    -400.8071598     t=   108396.8
Qu      28092 E=     -403.2771047204 steps=  837 RMS= 0.85017E-03 Markov E=    -400.8071598     t=   108400.4
Qu      28093 E=     -383.9324968660 steps=  661 RMS= 0.97642E-03 Markov E=    -403.2771047     t=   108403.0
WARNING - Quench   28094  did not converge
Qu      28094 E=   604240.0439864050 steps=10000 RMS= 0.12948     Markov E=    -403.2771047     t=   108459.3
Qu      28095 E=     -402.8332860383 steps=  956 RMS= 0.76923E-03 Markov E=    -403.2771047     t=   108463.5
Qu      28096 E=     -391.3238628897 steps=  989 RMS= 0.91186E-03 Markov E=    -402.8332860     t=   108467.7
Qu      28097 E=     -397.4805216399 steps=  621 RMS= 0.94775E-03 Markov E=    -402.8332860     t=   108470.1
Qu      28098 E=     -402.4417476825 steps=  514 RMS= 0.75945E-03 Markov E=    -402.8332860     t=   108472.0
Qu      28099 E=     -387.4761133774 steps=  682 RMS= 0.83400E-03 Markov E=    -402.4417477     t=   108474.7
Qu      28100 E=     -395.9424672457 steps=  493 RMS= 0.96893E-03 Markov E=    -402.4417477     t=   108476.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      28101 E=     -393.1243175897 steps=  603 RMS= 0.87040E-03 Markov E=    -402.4417477     t=   108478.7
Qu      28102 E=     -398.0623790535 steps=  415 RMS= 0.96387E-03 Markov E=    -402.4417477     t=   108480.0
WARNING - Quench   28103  did not converge
Qu      28103 E=  1014900.4753188880 steps=10000 RMS=  1.3065     Markov E=    -398.0623791     t=   108535.5
Qu      28104 E=     2988.6099797990 steps=  649 RMS= 0.62178E-03 Markov E=    -398.0623791     t=   108537.9
Qu      28105 E=     -398.0624011367 steps=  392 RMS= 0.66256E-03 Markov E=    -398.0623791     t=   108539.1
Qu      28106 E=     -390.2116564576 steps= 1024 RMS= 0.85640E-03 Markov E=    -398.0624011     t=   108543.8
Qu      28107 E=     -394.1413697065 steps=  393 RMS= 0.99081E-03 Markov E=    -398.0624011     t=   108544.9
Qu      28108 E=     -397.1299075433 steps=  784 RMS= 0.72709E-03 Markov E=    -398.0624011     t=   108548.2
Qu      28109 E=     -398.7464277103 steps=  429 RMS= 0.96518E-03 Markov E=    -397.1299075     t=   108549.5
Qu      28110 E=     1667.5604156023 steps=  631 RMS= 0.93960E-03 Markov E=    -398.7464277     t=   108551.9
Qu      28111 E=     -392.2150899031 steps=  780 RMS= 0.88859E-03 Markov E=    -398.7464277     t=   108555.0
Qu      28112 E=     -398.7464215656 steps=  796 RMS= 0.96991E-03 Markov E=    -398.7464277     t=   108558.3
Qu      28113 E=     -398.7464683888 steps=  487 RMS= 0.83133E-03 Markov E=    -398.7464216     t=   108559.9
Qu      28114 E=     -393.5804698235 steps=  552 RMS= 0.88619E-03 Markov E=    -398.7464684     t=   108561.9
Qu      28115 E=     -398.7464767959 steps=  615 RMS= 0.89399E-03 Markov E=    -393.5804698     t=   108564.3
Qu      28116 E=     -387.4806294838 steps=  925 RMS= 0.61165E-03 Markov E=    -398.7464768     t=   108568.4
Qu      28117 E=     -391.5971622818 steps=  658 RMS= 0.90097E-03 Markov E=    -398.7464768     t=   108570.9
Qu      28118 E=     -387.8835551745 steps=  717 RMS= 0.52550E-03 Markov E=    -398.7464768     t=   108573.8
Qu      28119 E=     -398.7464815001 steps=  510 RMS= 0.83702E-03 Markov E=    -398.7464768     t=   108575.5
Qu      28120 E=     -387.8503341402 steps=  744 RMS= 0.90646E-03 Markov E=    -398.7464815     t=   108578.6
Qu      28121 E=     -381.3816083885 steps=  641 RMS= 0.80535E-03 Markov E=    -398.7464815     t=   108581.0
Qu      28122 E=     -398.7464340514 steps=  505 RMS= 0.90236E-03 Markov E=    -398.7464815     t=   108582.8
Qu      28123 E=     -394.0753607480 steps=  545 RMS= 0.80751E-03 Markov E=    -398.7464341     t=   108584.7
Qu      28124 E=     -396.3799794133 steps=  637 RMS= 0.89906E-03 Markov E=    -398.7464341     t=   108587.1
Qu      28125 E=     -382.5620639692 steps=  852 RMS= 0.95003E-03 Markov E=    -398.7464341     t=   108590.3
Qu      28126 E=     -389.0495113897 steps=  878 RMS= 0.63117E-03 Markov E=    -398.7464341     t=   108593.9
Qu      28127 E=     -398.9096941995 steps=  811 RMS= 0.95902E-03 Markov E=    -398.7464341     t=   108597.2
Qu      28128 E=     -394.8735174140 steps=  814 RMS= 0.48734E-03 Markov E=    -398.9096942     t=   108600.5
Qu      28129 E=     -394.5727910008 steps=  878 RMS= 0.98375E-03 Markov E=    -398.9096942     t=   108604.2
Qu      28130 E=     -377.5981860376 steps=  610 RMS= 0.91518E-03 Markov E=    -398.9096942     t=   108606.5
Qu      28131 E=     3276.6670321098 steps=  821 RMS= 0.82212E-03 Markov E=    -398.9096942     t=   108609.8
Qu      28132 E=     -398.2666617185 steps=  469 RMS= 0.97949E-03 Markov E=    -398.9096942     t=   108611.4
Qu      28133 E=     -398.7468606908 steps=  579 RMS= 0.92423E-03 Markov E=    -398.9096942     t=   108613.5
Qu      28134 E=     -389.3264761670 steps=  598 RMS= 0.99969E-03 Markov E=    -398.7468607     t=   108615.7
Qu      28135 E=     -378.9837082190 steps=  543 RMS= 0.66887E-03 Markov E=    -398.7468607     t=   108617.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28136  did not converge
Qu      28136 E=     -391.1842548430 steps=  990 RMS=  4.5006     Markov E=    -398.7468607     t=   108621.8
Qu      28137 E=     -394.9728008698 steps=  772 RMS= 0.99678E-03 Markov E=    -398.7468607     t=   108625.0
Qu      28138 E=   148650.7903360942 steps= 4368 RMS= 0.76767E-03 Markov E=    -398.7468607     t=   108648.5
Qu      28139 E=     -397.7149825634 steps=  493 RMS= 0.63558E-03 Markov E=    -398.7468607     t=   108650.2
Qu      28140 E=     -390.7039085839 steps=  711 RMS= 0.85813E-03 Markov E=    -398.7468607     t=   108653.0
Qu      28141 E=     2069.1778004072 steps=  479 RMS= 0.97802E-03 Markov E=    -398.7468607     t=   108654.5
Qu      28142 E=     -391.8906603463 steps=  591 RMS= 0.97714E-03 Markov E=    -398.7468607     t=   108656.7
Qu      28143 E=     -392.7830338171 steps=  801 RMS= 0.79151E-03 Markov E=    -398.7468607     t=   108660.1
Qu      28144 E=     -394.6251754689 steps=  446 RMS= 0.90236E-03 Markov E=    -398.7468607     t=   108661.5
Qu      28145 E=     -398.7463903459 steps=  403 RMS= 0.72744E-03 Markov E=    -398.7468607     t=   108662.7
Qu      28146 E=     -398.7463882395 steps=  387 RMS= 0.93321E-03 Markov E=    -398.7463903     t=   108663.8
Qu      28147 E=     -397.7149785729 steps=  461 RMS= 0.86744E-03 Markov E=    -398.7463882     t=   108665.3
Qu      28148 E=     -395.7079895140 steps= 1015 RMS= 0.88907E-03 Markov E=    -397.7149786     t=   108669.9
Qu      28149 E=     -397.7149621912 steps=  825 RMS= 0.81273E-03 Markov E=    -397.7149786     t=   108673.4
Qu      28150 E=     -397.7149604556 steps=  603 RMS= 0.99114E-03 Markov E=    -397.7149622     t=   108675.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      28151 E=     -397.7160165318 steps=  732 RMS= 0.81375E-03 Markov E=    -397.7149605     t=   108678.6
Qu      28152 E=     -390.1671614062 steps=  756 RMS= 0.53775E-03 Markov E=    -397.7160165     t=   108681.7
Qu      28153 E=     -397.7148956350 steps=  669 RMS= 0.81520E-03 Markov E=    -397.7160165     t=   108684.3
Qu      28154 E=     -397.7150263214 steps=  795 RMS= 0.90574E-03 Markov E=    -397.7148956     t=   108687.6
Qu      28155 E=     -397.7149591195 steps=  448 RMS= 0.98003E-03 Markov E=    -397.7150263     t=   108689.0
Qu      28156 E=     -393.5938299581 steps=  675 RMS= 0.90222E-03 Markov E=    -397.7149591     t=   108691.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28157  did not converge
Qu      28157 E=     -397.7999671129 steps=  985 RMS= 0.19774E-01 Markov E=    -397.7149591     t=   108696.2
Qu      28158 E=     -397.7149784499 steps=  564 RMS= 0.95924E-03 Markov E=    -397.7999671     t=   108698.3
Qu      28159 E=     -382.8734253819 steps=  724 RMS= 0.73915E-03 Markov E=    -397.7149784     t=   108701.3
Qu      28160 E=     -394.8274064408 steps=  720 RMS= 0.82828E-03 Markov E=    -397.7149784     t=   108704.2
Qu      28161 E=     -395.2544009441 steps=  716 RMS= 0.94572E-03 Markov E=    -397.7149784     t=   108707.0
Qu      28162 E=     -380.0572823771 steps=  902 RMS= 0.99778E-03 Markov E=    -397.7149784     t=   108710.6
Qu      28163 E=     -388.0041303551 steps=  671 RMS= 0.98620E-03 Markov E=    -397.7149784     t=   108713.2
Qu      28164 E=   147244.1904141360 steps= 4611 RMS= 0.90505E-03 Markov E=    -397.7149784     t=   108736.8
Qu      28165 E=     -398.2715067397 steps=  836 RMS= 0.62399E-03 Markov E=    -397.7149784     t=   108740.3
Qu      28166 E=     -398.7464553348 steps=  497 RMS= 0.85105E-03 Markov E=    -398.2715067     t=   108741.9
Qu      28167 E=     -389.5463334453 steps=  717 RMS= 0.69239E-03 Markov E=    -398.7464553     t=   108744.8
Qu      28168 E=     -398.7469308678 steps=  886 RMS= 0.84286E-03 Markov E=    -398.7464553     t=   108748.5
Qu      28169 E=     -398.7464169797 steps=  593 RMS= 0.94505E-03 Markov E=    -398.7469309     t=   108750.8
Qu      28170 E=     -396.3419800387 steps=  566 RMS= 0.78129E-03 Markov E=    -398.7464170     t=   108752.8
Qu      28171 E=     -377.4106989242 steps=  668 RMS= 0.99991E-03 Markov E=    -398.7464170     t=   108755.4
Qu      28172 E=     -387.7002205408 steps=  963 RMS= 0.63535E-03 Markov E=    -398.7464170     t=   108759.5
Qu      28173 E=     -398.7464455581 steps=  752 RMS= 0.84992E-03 Markov E=    -398.7464170     t=   108762.6
Qu      28174 E=     -370.5214359314 steps=  914 RMS= 0.75626E-03 Markov E=    -398.7464456     t=   108766.5
Qu      28175 E=     -396.3444905935 steps=  829 RMS= 0.62251E-03 Markov E=    -398.7464456     t=   108769.9
Qu      28176 E=     -376.4216454853 steps=  974 RMS= 0.87771E-03 Markov E=    -398.7464456     t=   108773.9
Qu      28177 E=     -394.5206455900 steps=  718 RMS= 0.91869E-03 Markov E=    -398.7464456     t=   108776.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28178  did not converge
Qu      28178 E=  1031950.0723839240 steps= 8476 RMS= 0.56950E-02 Markov E=    -394.5206456     t=   108824.2
Qu      28179 E=     -394.5702692951 steps=  411 RMS= 0.78721E-03 Markov E=    -394.5206456     t=   108825.4
WARNING - Quench   28180  did not converge
Qu      28180 E=   974511.1188953568 steps=10000 RMS=  1.5463     Markov E=    -394.5702693     t=   108880.0
Qu      28181 E=     -390.5330873672 steps=  618 RMS= 0.82769E-03 Markov E=    -394.5702693     t=   108882.3
Qu      28182 E=     -385.0416630627 steps=  810 RMS= 0.66673E-03 Markov E=    -394.5702693     t=   108885.7
Qu      28183 E=     -394.5702601650 steps=  441 RMS= 0.90255E-03 Markov E=    -394.5702693     t=   108887.0
Qu      28184 E=     -394.5372424162 steps=  785 RMS= 0.96715E-03 Markov E=    -394.5702602     t=   108890.2
Qu      28185 E=     -395.0574678784 steps=  834 RMS= 0.95235E-03 Markov E=    -394.5372424     t=   108893.7
Qu      28186 E=     -387.6501052352 steps=  773 RMS= 0.90523E-03 Markov E=    -395.0574679     t=   108896.7
Qu      28187 E=     -381.0712611850 steps= 1001 RMS= 0.89211E-03 Markov E=    -395.0574679     t=   108901.0
Qu      28188 E=     -395.0575288908 steps=  492 RMS= 0.57357E-03 Markov E=    -395.0574679     t=   108902.6
Qu      28189 E=     -391.2797592560 steps=  847 RMS= 0.83084E-03 Markov E=    -395.0575289     t=   108906.1
Qu      28190 E=     -382.3970486393 steps=  732 RMS= 0.89410E-03 Markov E=    -391.2797593     t=   108908.9
Qu      28191 E=     -393.4501914671 steps=  810 RMS= 0.93823E-03 Markov E=    -391.2797593     t=   108912.2
Qu      28192 E=     -390.8137780917 steps=  620 RMS= 0.71720E-03 Markov E=    -393.4501915     t=   108914.4
Qu      28193 E=     2973.2346695143 steps= 1144 RMS= 0.85970E-03 Markov E=    -393.4501915     t=   108919.6
WARNING - Quench   28194  did not converge
Qu      28194 E=  1168987.3961929000 steps=10000 RMS=  1.1643     Markov E=    -393.4501915     t=   108972.4
Qu      28195 E=     -393.4502810526 steps=  917 RMS= 0.54498E-03 Markov E=    -393.4501915     t=   108976.2
Qu      28196 E=     -393.4832745083 steps=  806 RMS= 0.80189E-03 Markov E=    -393.4502811     t=   108979.4
Qu      28197 E=     -378.7261938108 steps= 1035 RMS= 0.94199E-03 Markov E=    -393.4832745     t=   108983.7
Qu      28198 E=     -393.5357281814 steps=  847 RMS= 0.91008E-03 Markov E=    -393.4832745     t=   108987.1
Qu      28199 E=     -390.8166297263 steps=  882 RMS= 0.57480E-03 Markov E=    -393.5357282     t=   108990.7
Qu      28200 E=     -391.5234029256 steps=  776 RMS= 0.65730E-03 Markov E=    -393.5357282     t=   108993.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      28201 E=     -383.4749374069 steps=  598 RMS= 0.83605E-03 Markov E=    -393.5357282     t=   108996.1
Qu      28202 E=     -392.1400788300 steps= 1086 RMS= 0.74406E-03 Markov E=    -393.5357282     t=   109000.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28203  did not converge
Qu      28203 E=   145931.2145070949 steps= 8850 RMS= 0.14655E-02 Markov E=    -392.1400788     t=   109047.9
Qu      28204 E=   148722.8721841058 steps= 5688 RMS= 0.86876E-03 Markov E=    -392.1400788     t=   109077.6
Qu      28205 E=     -396.5113165341 steps=  726 RMS= 0.98880E-03 Markov E=    -392.1400788     t=   109080.5
Qu      28206 E=     -391.6285431712 steps=  791 RMS= 0.83269E-03 Markov E=    -396.5113165     t=   109083.6
Qu      28207 E=     -396.5142855491 steps=  884 RMS= 0.37822E-03 Markov E=    -396.5113165     t=   109087.3
Qu      28208 E=     -396.5112783750 steps=  566 RMS= 0.87763E-03 Markov E=    -396.5142855     t=   109089.3
Qu      28209 E=     3312.5719507417 steps=  885 RMS= 0.66292E-03 Markov E=    -396.5112784     t=   109093.0
Qu      28210 E=     -386.8814579630 steps=  713 RMS= 0.99878E-03 Markov E=    -396.5112784     t=   109095.8
Qu      28211 E=     -396.5112496425 steps=  805 RMS= 0.91389E-03 Markov E=    -396.5112784     t=   109099.0
Qu      28212 E=     -393.4202111918 steps=  803 RMS= 0.98082E-03 Markov E=    -396.5112496     t=   109102.2
Qu      28213 E=     -392.2939383083 steps=  575 RMS= 0.91252E-03 Markov E=    -396.5112496     t=   109104.2
WARNING - Quench   28214  did not converge
Qu      28214 E=   924944.8825829517 steps=10000 RMS=  1.4716     Markov E=    -396.5112496     t=   109158.3
Qu      28215 E=     -396.5113555232 steps=  678 RMS= 0.75080E-03 Markov E=    -396.5112496     t=   109160.9
Qu      28216 E=     -399.7668164099 steps=  564 RMS= 0.89849E-03 Markov E=    -396.5113555     t=   109162.9
Qu      28217 E=     -394.9964860638 steps=  732 RMS= 0.92036E-03 Markov E=    -399.7668164     t=   109165.8
Qu      28218 E=     -392.0420690210 steps=  892 RMS= 0.97895E-03 Markov E=    -399.7668164     t=   109169.4
Qu      28219 E=     -395.2405569655 steps=  812 RMS= 0.71376E-03 Markov E=    -399.7668164     t=   109172.7
Qu      28220 E=     -394.0336007681 steps=  715 RMS= 0.83857E-03 Markov E=    -399.7668164     t=   109175.5
Qu      28221 E=     -395.3061932875 steps=  548 RMS= 0.99151E-03 Markov E=    -399.7668164     t=   109177.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28222  did not converge
Qu      28222 E=     -395.3958807910 steps=  989 RMS= 0.59956     Markov E=    -399.7668164     t=   109181.8
Qu      28223 E=     -393.8026585497 steps=  574 RMS= 0.78038E-03 Markov E=    -399.7668164     t=   109183.9
Qu      28224 E=     -401.1951205743 steps=  704 RMS= 0.97601E-03 Markov E=    -399.7668164     t=   109186.7
Qu      28225 E=     2785.4061444833 steps= 1151 RMS= 0.55033E-03 Markov E=    -401.1951206     t=   109191.8
Qu      28226 E=     -396.6463193281 steps= 1003 RMS= 0.96585E-03 Markov E=    -401.1951206     t=   109196.1
Qu      28227 E=     -399.4689314939 steps=  836 RMS= 0.88192E-03 Markov E=    -401.1951206     t=   109199.5
Qu      28228 E=     -388.5732825198 steps=  738 RMS= 0.67738E-03 Markov E=    -399.4689315     t=   109202.6
Qu      28229 E=     -396.3245147014 steps=  369 RMS= 0.87042E-03 Markov E=    -399.4689315     t=   109203.6
WARNING - Quench   28230  did not converge
Qu      28230 E=   387932.9425999949 steps=10000 RMS=  1.9885     Markov E=    -399.4689315     t=   109256.9
Qu      28231 E=     -398.1082351240 steps=  941 RMS= 0.66031E-03 Markov E=    -399.4689315     t=   109261.0
Qu      28232 E=     -387.7080431091 steps=  993 RMS= 0.77374E-03 Markov E=    -398.1082351     t=   109265.4
Qu      28233 E=     -389.4732690141 steps=  726 RMS= 0.78625E-03 Markov E=    -398.1082351     t=   109268.3
Qu      28234 E=     -379.9717990110 steps=  708 RMS= 0.76676E-03 Markov E=    -398.1082351     t=   109271.0
Qu      28235 E=     2088.1235744191 steps=  700 RMS= 0.84098E-03 Markov E=    -398.1082351     t=   109273.8
Qu      28236 E=     -391.9760364283 steps=  585 RMS= 0.93324E-03 Markov E=    -398.1082351     t=   109276.0
Qu      28237 E=     -386.8923635010 steps=  706 RMS= 0.75860E-03 Markov E=    -398.1082351     t=   109278.8
Qu      28238 E=     -391.4844583534 steps=  899 RMS= 0.97979E-03 Markov E=    -398.1082351     t=   109282.4
Qu      28239 E=     -401.7033138382 steps=  495 RMS= 0.76263E-03 Markov E=    -398.1082351     t=   109284.1
Qu      28240 E=     -398.7632149631 steps=  659 RMS= 0.98422E-03 Markov E=    -401.7033138     t=   109286.5
Qu      28241 E=     -401.7032838003 steps=  573 RMS= 0.98483E-03 Markov E=    -401.7033138     t=   109288.6
Qu      28242 E=     -388.5996687349 steps=  985 RMS= 0.74333E-03 Markov E=    -401.7032838     t=   109292.6
Qu      28243 E=     2086.1563140915 steps= 1060 RMS= 0.89336E-03 Markov E=    -401.7032838     t=   109297.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28244  did not converge
Qu      28244 E=     -387.8868653955 steps=  994 RMS= 0.18888E-01 Markov E=    -401.7032838     t=   109301.6
Qu      28245 E=     -400.6973330934 steps=  444 RMS= 0.64330E-03 Markov E=    -401.7032838     t=   109303.0
Qu      28246 E=     -385.5701404304 steps=  606 RMS= 0.72748E-03 Markov E=    -401.7032838     t=   109305.2
Qu      28247 E=   147223.5834498811 steps= 5287 RMS= 0.69423E-03 Markov E=    -401.7032838     t=   109332.9
Qu      28248 E=     -400.9553533977 steps=  961 RMS= 0.77909E-03 Markov E=    -401.7032838     t=   109337.0
Qu      28249 E=     -402.5724865819 steps=  922 RMS= 0.98710E-03 Markov E=    -401.7032838     t=   109341.1
Qu      28250 E=     -401.7032797893 steps=  435 RMS= 0.99149E-03 Markov E=    -402.5724866     t=   109342.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      28251 E=     -403.3331719336 steps=  685 RMS= 0.65782E-03 Markov E=    -402.5724866     t=   109345.3
Qu      28252 E=     -393.8847252261 steps=  792 RMS= 0.45184E-03 Markov E=    -403.3331719     t=   109348.7
Qu      28253 E=     2996.4001206941 steps=  758 RMS= 0.83268E-03 Markov E=    -403.3331719     t=   109351.8
Qu      28254 E=     -401.3249700632 steps=  911 RMS= 0.84763E-03 Markov E=    -403.3331719     t=   109355.7
Qu      28255 E=     -395.1663544375 steps=  940 RMS= 0.66346E-03 Markov E=    -403.3331719     t=   109360.0
Qu      28256 E=     -397.0572418933 steps=  814 RMS= 0.70426E-03 Markov E=    -403.3331719     t=   109363.3
Qu      28257 E=     -403.3347461682 steps=  741 RMS= 0.81253E-03 Markov E=    -403.3331719     t=   109366.4
Qu      28258 E=     3282.7117388976 steps=  726 RMS= 0.69966E-03 Markov E=    -403.3347462     t=   109369.3
Qu      28259 E=     -400.6522614866 steps=  743 RMS= 0.82971E-03 Markov E=    -403.3347462     t=   109372.4
Qu      28260 E=     -403.4368462074 steps=  714 RMS= 0.72020E-03 Markov E=    -403.3347462     t=   109375.2
Qu      28261 E=     -392.5907465010 steps=  658 RMS= 0.86196E-03 Markov E=    -403.4368462     t=   109377.8
Qu      28262 E=     -403.8039424683 steps=  836 RMS= 0.89847E-03 Markov E=    -403.4368462     t=   109381.4
Qu      28263 E=     -402.9366389381 steps=  952 RMS= 0.89049E-03 Markov E=    -403.8039425     t=   109385.6
Qu      28264 E=     -404.3501109615 steps=  818 RMS= 0.92604E-03 Markov E=    -402.9366389     t=   109389.1
Qu      28265 E=     -397.8281719388 steps= 1366 RMS= 0.85676E-03 Markov E=    -404.3501110     t=   109396.1
Qu      28266 E=     -398.7429596037 steps=  507 RMS= 0.99083E-03 Markov E=    -404.3501110     t=   109397.8
Qu      28267 E=     -399.8909914035 steps=  687 RMS= 0.97718E-03 Markov E=    -404.3501110     t=   109400.6
Qu      28268 E=     -398.6695317263 steps=  678 RMS= 0.73380E-03 Markov E=    -404.3501110     t=   109403.4
Qu      28269 E=     -404.8208451839 steps=  629 RMS= 0.82433E-03 Markov E=    -404.3501110     t=   109405.8
Qu      28270 E=     -404.6715205820 steps=  978 RMS= 0.82296E-03 Markov E=    -404.8208452     t=   109410.0
Qu      28271 E=     -399.5484993458 steps=  544 RMS= 0.89695E-03 Markov E=    -404.6715206     t=   109411.9
WARNING - Quench   28272  did not converge
Qu      28272 E=  1007338.2330062710 steps=10000 RMS= 0.38662E-01 Markov E=    -404.6715206     t=   109466.8
Qu      28273 E=     -393.8530967641 steps=  720 RMS= 0.79948E-03 Markov E=    -404.6715206     t=   109469.9
Qu      28274 E=     -405.6465738323 steps=  641 RMS= 0.75697E-03 Markov E=    -404.6715206     t=   109472.4
Qu      28275 E=     -404.1298788260 steps=  878 RMS= 0.78987E-03 Markov E=    -405.6465738     t=   109476.1
Qu      28276 E=     -388.0798197643 steps= 1023 RMS= 0.85852E-03 Markov E=    -404.1298788     t=   109480.6
Qu      28277 E=     -398.6677094371 steps=  718 RMS= 0.98222E-03 Markov E=    -404.1298788     t=   109483.4
Qu      28278 E=     -404.5690215664 steps=  465 RMS= 0.88677E-03 Markov E=    -404.1298788     t=   109485.0
Qu      28279 E=     2096.7188968718 steps= 1066 RMS= 0.88078E-03 Markov E=    -404.5690216     t=   109489.8
WARNING - Quench   28280  did not converge
Qu      28280 E=  1064224.7372623830 steps=10000 RMS=  5.1137     Markov E=    -404.5690216     t=   109544.4
Qu      28281 E=     -404.5689887848 steps=  385 RMS= 0.77049E-03 Markov E=    -404.5690216     t=   109545.5
Qu      28282 E=     -404.5689779171 steps=  689 RMS= 0.99408E-03 Markov E=    -404.5689888     t=   109548.3
Qu      28283 E=     -404.5809778776 steps=  814 RMS= 0.98716E-03 Markov E=    -404.5689779     t=   109551.8
Qu      28284 E=     -394.6669751155 steps=  702 RMS= 0.97676E-03 Markov E=    -404.5809779     t=   109554.5
Qu      28285 E=     -401.9643665062 steps=  461 RMS= 0.87958E-03 Markov E=    -404.5809779     t=   109556.0
Qu      28286 E=     -397.1992075896 steps=  805 RMS= 0.59784E-03 Markov E=    -404.5809779     t=   109559.4
Qu      28287 E=     -404.5723203569 steps=  586 RMS= 0.93820E-03 Markov E=    -404.5809779     t=   109561.5
Qu      28288 E=     -383.3888113716 steps=  766 RMS= 0.97136E-03 Markov E=    -404.5723204     t=   109564.8
Qu      28289 E=     -399.6867542781 steps=  453 RMS= 0.88517E-03 Markov E=    -404.5723204     t=   109566.2
Qu      28290 E=     -397.5748161500 steps=  610 RMS= 0.84327E-03 Markov E=    -404.5723204     t=   109568.5
Qu      28291 E=     -404.5690192708 steps=  422 RMS= 0.70727E-03 Markov E=    -404.5723204     t=   109569.8
Qu      28292 E=     -400.8571341820 steps=  569 RMS= 0.99635E-03 Markov E=    -404.5690193     t=   109572.0
Qu      28293 E=     -389.9328691773 steps=  882 RMS= 0.94787E-03 Markov E=    -404.5690193     t=   109575.7
Qu      28294 E=     -395.4357331071 steps=  681 RMS= 0.93963E-03 Markov E=    -404.5690193     t=   109578.5
Qu      28295 E=     -389.8920583646 steps=  675 RMS= 0.95047E-03 Markov E=    -404.5690193     t=   109581.1
Qu      28296 E=     -398.6582885927 steps=  622 RMS= 0.86383E-03 Markov E=    -404.5690193     t=   109583.6
Qu      28297 E=     -396.5516553433 steps=  579 RMS= 0.85760E-03 Markov E=    -404.5690193     t=   109585.8
Qu      28298 E=     -376.1098025804 steps=  883 RMS= 0.98818E-03 Markov E=    -404.5690193     t=   109589.6
Qu      28299 E=     -404.5690144950 steps=  433 RMS= 0.90333E-03 Markov E=    -404.5690193     t=   109591.0
Qu      28300 E=     -400.3482064061 steps=  589 RMS= 0.90099E-03 Markov E=    -404.5690145     t=   109593.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      28301 E=     -390.5985878530 steps=  896 RMS= 0.97976E-03 Markov E=    -404.5690145     t=   109597.2
Qu      28302 E=     -404.5690011692 steps= 1017 RMS= 0.79302E-03 Markov E=    -404.5690145     t=   109601.8
Qu      28303 E=     -403.8424134275 steps=  766 RMS= 0.77081E-03 Markov E=    -404.5690012     t=   109605.1
Qu      28304 E=     -404.5689601859 steps=  439 RMS= 0.99702E-03 Markov E=    -403.8424134     t=   109606.5
Qu      28305 E=     -390.5321536437 steps=  757 RMS= 0.88277E-03 Markov E=    -404.5689602     t=   109609.7
Qu      28306 E=     -392.9589266727 steps=  480 RMS= 0.99753E-03 Markov E=    -404.5689602     t=   109611.4
Qu      28307 E=     -404.5693330042 steps=  382 RMS= 0.88259E-03 Markov E=    -404.5689602     t=   109612.5
Qu      28308 E=     -398.9384876782 steps=  481 RMS= 0.95597E-03 Markov E=    -404.5693330     t=   109614.1
Qu      28309 E=     -403.0285743209 steps=  890 RMS= 0.81864E-03 Markov E=    -404.5693330     t=   109618.0
Qu      28310 E=     3256.1098070980 steps=  903 RMS= 0.99231E-03 Markov E=    -403.0285743     t=   109621.7
Qu      28311 E=     -399.1021552239 steps=  702 RMS= 0.98403E-03 Markov E=    -403.0285743     t=   109624.5
Qu      28312 E=     -398.1003031432 steps=  600 RMS= 0.78263E-03 Markov E=    -403.0285743     t=   109626.7
Qu      28313 E=     -392.2154868630 steps=  763 RMS= 0.89528E-03 Markov E=    -403.0285743     t=   109629.9
Qu      28314 E=     -389.0529391537 steps=  722 RMS= 0.68813E-03 Markov E=    -403.0285743     t=   109632.9
Qu      28315 E=     -397.5593931522 steps=  993 RMS= 0.78304E-03 Markov E=    -403.0285743     t=   109637.2
Qu      28316 E=     -396.5725554049 steps=  847 RMS= 0.46574E-03 Markov E=    -403.0285743     t=   109640.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28317  did not converge
Qu      28317 E=     -398.1772556692 steps=  986 RMS= 0.20419     Markov E=    -403.0285743     t=   109645.1
Qu      28318 E=     -379.9393796687 steps=  878 RMS= 0.97574E-03 Markov E=    -398.1772557     t=   109649.0
Qu      28319 E=     -395.5115489434 steps=  809 RMS= 0.97733E-03 Markov E=    -398.1772557     t=   109652.4
Qu      28320 E=     -395.3013369240 steps=  622 RMS= 0.86061E-03 Markov E=    -395.5115489     t=   109654.8
Qu      28321 E=     -393.4657190759 steps=  716 RMS= 0.97158E-03 Markov E=    -395.3013369     t=   109657.6
Qu      28322 E=     -395.3013265319 steps=  628 RMS= 0.75709E-03 Markov E=    -395.3013369     t=   109660.0
Qu      28323 E=     -393.8877350934 steps=  890 RMS= 0.80075E-03 Markov E=    -395.3013265     t=   109663.8
Qu      28324 E=     -391.4933119056 steps=  564 RMS= 0.98255E-03 Markov E=    -395.3013265     t=   109665.9
Qu      28325 E=     -386.6314981384 steps=  724 RMS= 0.66332E-03 Markov E=    -395.3013265     t=   109668.7
Qu      28326 E=     -393.4182389844 steps=  883 RMS= 0.82308E-03 Markov E=    -395.3013265     t=   109672.5
Qu      28327 E=     -395.3013329726 steps=  483 RMS= 0.54241E-03 Markov E=    -395.3013265     t=   109674.1
Qu      28328 E=     -389.3837040725 steps= 1204 RMS= 0.85239E-03 Markov E=    -395.3013330     t=   109679.8
Qu      28329 E=     -395.3013363450 steps=  603 RMS= 0.96300E-03 Markov E=    -395.3013330     t=   109682.1
Qu      28330 E=     -395.3013175157 steps=  599 RMS= 0.96314E-03 Markov E=    -395.3013363     t=   109684.3
Qu      28331 E=     -395.3013160705 steps=  519 RMS= 0.77204E-03 Markov E=    -395.3013175     t=   109686.0
Qu      28332 E=     -378.6559089831 steps=  723 RMS= 0.97938E-03 Markov E=    -395.3013161     t=   109688.9
Qu      28333 E=     -393.4137854427 steps=  487 RMS= 0.97153E-03 Markov E=    -395.3013161     t=   109690.5
Qu      28334 E=     -395.3031279444 steps=  510 RMS= 0.91795E-03 Markov E=    -395.3013161     t=   109692.2
Qu      28335 E=     -392.8825440796 steps=  900 RMS= 0.90425E-03 Markov E=    -395.3031279     t=   109696.0
Qu      28336 E=     3298.6953207200 steps=  991 RMS= 0.87861E-03 Markov E=    -395.3031279     t=   109700.2
Qu      28337 E=     -394.6589956581 steps=  747 RMS= 0.93934E-03 Markov E=    -395.3031279     t=   109703.2
Qu      28338 E=     -391.5400384020 steps=  794 RMS= 0.62558E-03 Markov E=    -395.3031279     t=   109706.5
Qu      28339 E=     -390.4412731753 steps=  519 RMS= 0.83533E-03 Markov E=    -395.3031279     t=   109708.3
Qu      28340 E=     -391.4930894067 steps=  665 RMS= 0.97805E-03 Markov E=    -395.3031279     t=   109710.8
Qu      28341 E=     -384.4097392748 steps=  948 RMS= 0.91780E-03 Markov E=    -395.3031279     t=   109715.1
Qu      28342 E=     -382.5761111881 steps= 1107 RMS= 0.81841E-03 Markov E=    -395.3031279     t=   109719.9
Qu      28343 E=     -393.8875871178 steps=  700 RMS= 0.85895E-03 Markov E=    -395.3031279     t=   109722.6
Qu      28344 E=     -391.0015856968 steps=  867 RMS= 0.71221E-03 Markov E=    -393.8875871     t=   109726.1
Qu      28345 E=     -381.6839214928 steps=  937 RMS= 0.97843E-03 Markov E=    -393.8875871     t=   109730.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28346  did not converge
Qu      28346 E=     -388.7406127378 steps=  986 RMS= 0.13879     Markov E=    -393.8875871     t=   109734.5
Qu      28347 E=     -393.8877350540 steps= 1061 RMS= 0.90400E-03 Markov E=    -393.8875871     t=   109739.3
WARNING - Quench   28348  did not converge
Qu      28348 E=  1044271.7907165100 steps=10000 RMS= 0.45255     Markov E=    -393.8877351     t=   109793.0
Qu      28349 E=     -382.3094761069 steps=  726 RMS= 0.69277E-03 Markov E=    -393.8877351     t=   109795.9
Qu      28350 E=     -391.0354793860 steps=  604 RMS= 0.93739E-03 Markov E=    -393.8877351     t=   109798.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      28351 E=     -393.8877353477 steps=  793 RMS= 0.79245E-03 Markov E=    -393.8877351     t=   109801.4
Qu      28352 E=     -391.6840625816 steps=  444 RMS= 0.79794E-03 Markov E=    -393.8877353     t=   109802.8
Qu      28353 E=     -393.2632741020 steps=  628 RMS= 0.96492E-03 Markov E=    -393.8877353     t=   109805.1
Qu      28354 E=     -386.1124698780 steps=  833 RMS= 0.79075E-03 Markov E=    -393.2632741     t=   109808.5
Qu      28355 E=     -393.4931956483 steps=  927 RMS= 0.69581E-03 Markov E=    -393.2632741     t=   109812.3
Qu      28356 E=     -393.4382051218 steps=  477 RMS= 0.92904E-03 Markov E=    -393.4931956     t=   109813.8
Qu      28357 E=     -391.2708657817 steps=  666 RMS= 0.81898E-03 Markov E=    -393.4382051     t=   109816.3
Qu      28358 E=     -387.2428277433 steps=  561 RMS= 0.63579E-03 Markov E=    -393.4382051     t=   109818.2
Qu      28359 E=     2105.0260303823 steps=  828 RMS= 0.92490E-03 Markov E=    -393.4382051     t=   109821.8
Qu      28360 E=     -393.4381589112 steps=  389 RMS= 0.84088E-03 Markov E=    -393.4382051     t=   109822.9
Qu      28361 E=     -393.4382356586 steps=  623 RMS= 0.97024E-03 Markov E=    -393.4381589     t=   109825.2
Qu      28362 E=     -389.0510251257 steps=  566 RMS= 0.81580E-03 Markov E=    -393.4382357     t=   109827.2
Qu      28363 E=     -390.1416061377 steps=  736 RMS= 0.90762E-03 Markov E=    -393.4382357     t=   109830.2
Qu      28364 E=     -391.9761210702 steps=  533 RMS= 0.83432E-03 Markov E=    -393.4382357     t=   109832.1
Qu      28365 E=     -390.9282939265 steps=  643 RMS= 0.95338E-03 Markov E=    -391.9761211     t=   109834.6
Qu      28366 E=     -364.7078952517 steps=  828 RMS= 0.95497E-03 Markov E=    -390.9282939     t=   109838.1
Qu      28367 E=     -388.6689331407 steps= 1320 RMS= 0.98366E-03 Markov E=    -390.9282939     t=   109844.1
Qu      28368 E=     -390.3725000076 steps=  749 RMS= 0.83328E-03 Markov E=    -390.9282939     t=   109847.2
Qu      28369 E=     -390.3724781688 steps=  479 RMS= 0.88617E-03 Markov E=    -390.3725000     t=   109848.8
Qu      28370 E=     -381.2411550269 steps=  790 RMS= 0.83449E-03 Markov E=    -390.3724782     t=   109852.0
Qu      28371 E=     -373.2186680930 steps=  744 RMS= 0.83284E-03 Markov E=    -390.3724782     t=   109855.0
Qu      28372 E=     -380.1764794081 steps=  576 RMS= 0.77703E-03 Markov E=    -390.3724782     t=   109857.1
Qu      28373 E=     -390.3602869255 steps=  795 RMS= 0.80207E-03 Markov E=    -390.3724782     t=   109860.4
Qu      28374 E=     -387.4355214831 steps=  441 RMS= 0.82004E-03 Markov E=    -390.3602869     t=   109861.8
Qu      28375 E=     -382.7938465691 steps= 1008 RMS= 0.93861E-03 Markov E=    -387.4355215     t=   109866.3
Qu      28376 E=     -388.3621170267 steps=  833 RMS= 0.73422E-03 Markov E=    -387.4355215     t=   109869.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28377  did not converge
Qu      28377 E=     -390.3658987988 steps=  993 RMS= 0.14969     Markov E=    -388.3621170     t=   109873.9
Qu      28378 E=     -374.0811150579 steps=  786 RMS= 0.49046E-03 Markov E=    -390.3658988     t=   109877.0
Qu      28379 E=     -392.2875222398 steps= 1036 RMS= 0.99285E-03 Markov E=    -390.3658988     t=   109881.5
WARNING - Quench   28380  did not converge
Qu      28380 E=  1155009.7964219330 steps=10000 RMS= 0.80312     Markov E=    -392.2875222     t=   109936.3
Qu      28381 E=     -391.6246109439 steps=  743 RMS= 0.96371E-03 Markov E=    -392.2875222     t=   109939.3
Qu      28382 E=     -396.7543657272 steps=  479 RMS= 0.92215E-03 Markov E=    -392.2875222     t=   109940.9
Qu      28383 E=     -388.9995018832 steps=  478 RMS= 0.80612E-03 Markov E=    -396.7543657     t=   109942.5
Qu      28384 E=     -392.7481303487 steps=  546 RMS= 0.81442E-03 Markov E=    -396.7543657     t=   109944.5
Qu      28385 E=     -384.9751003408 steps=  869 RMS= 0.98932E-03 Markov E=    -396.7543657     t=   109948.0
Qu      28386 E=     -391.3157290709 steps=  778 RMS= 0.79880E-03 Markov E=    -396.7543657     t=   109951.1
Qu      28387 E=     -389.0323039812 steps=  966 RMS= 0.93824E-03 Markov E=    -396.7543657     t=   109955.1
Qu      28388 E=     -380.5953923948 steps=  675 RMS= 0.85495E-03 Markov E=    -396.7543657     t=   109957.6
Qu      28389 E=     -389.1306790554 steps=  427 RMS= 0.82588E-03 Markov E=    -396.7543657     t=   109958.9
Qu      28390 E=     -396.7822309480 steps=  453 RMS= 0.81379E-03 Markov E=    -396.7543657     t=   109960.3
Qu      28391 E=     -389.3894616123 steps=  734 RMS= 0.99333E-03 Markov E=    -396.7822309     t=   109963.3
Qu      28392 E=     -391.8173135286 steps=  633 RMS= 0.94827E-03 Markov E=    -396.7822309     t=   109965.6
Qu      28393 E=     -395.9489317542 steps=  717 RMS= 0.74720E-03 Markov E=    -396.7822309     t=   109968.4
Qu      28394 E=     -396.7822481690 steps=  767 RMS= 0.64604E-03 Markov E=    -396.7822309     t=   109971.5
Qu      28395 E=     -396.4370911667 steps=  513 RMS= 0.79435E-03 Markov E=    -396.7822482     t=   109973.2
Qu      28396 E=     -381.7979363966 steps=  791 RMS= 0.78601E-03 Markov E=    -396.7822482     t=   109976.6
Qu      28397 E=     -384.2250352098 steps=  666 RMS= 0.92592E-03 Markov E=    -396.7822482     t=   109979.1
Qu      28398 E=     -393.0032993196 steps=  855 RMS= 0.81933E-03 Markov E=    -396.7822482     t=   109982.7
Qu      28399 E=     -396.4370642277 steps=  503 RMS= 0.88586E-03 Markov E=    -396.7822482     t=   109984.3
Qu      28400 E=     -395.7655591796 steps=  828 RMS= 0.73808E-03 Markov E=    -396.4370642     t=   109987.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      28401 E=     -387.8363482285 steps=  820 RMS= 0.83449E-03 Markov E=    -395.7655592     t=   109991.4
Qu      28402 E=     -392.7171214196 steps=  980 RMS= 0.71495E-03 Markov E=    -395.7655592     t=   109995.6
Qu      28403 E=     -396.8973239181 steps=  700 RMS= 0.94847E-03 Markov E=    -395.7655592     t=   109998.4
Qu      28404 E=     -399.7015290959 steps=  735 RMS= 0.74982E-03 Markov E=    -396.8973239     t=   110001.3
WARNING - Quench   28405  did not converge
Qu      28405 E=  1022091.2705278450 steps=10000 RMS= 0.99250E-01 Markov E=    -399.7015291     t=   110055.1
Qu      28406 E=     -402.0103566987 steps=  795 RMS= 0.98244E-03 Markov E=    -399.7015291     t=   110058.2
Qu      28407 E=     -382.0761114282 steps= 1025 RMS= 0.81332E-03 Markov E=    -402.0103567     t=   110062.7
Qu      28408 E=     -402.0116229633 steps=  779 RMS= 0.77782E-03 Markov E=    -402.0103567     t=   110065.9
Qu      28409 E=     -402.4266414620 steps=  488 RMS= 0.92523E-03 Markov E=    -402.0116230     t=   110067.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28410  did not converge
Qu      28410 E=     1067.7647871088 steps=   78 RMS=  64.946     Markov E=    -402.4266415     t=   110068.3
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench   28411  did not converge
Qu      28411 E=   406039.7449112948 steps=10000 RMS=  1.1499     Markov E=    -402.4266415     t=   110122.8
Qu      28412 E=     -397.0055894300 steps=  845 RMS= 0.81017E-03 Markov E=    -402.4266415     t=   110126.3
Qu      28413 E=     -399.7707143798 steps=  416 RMS= 0.91968E-03 Markov E=    -402.4266415     t=   110127.6
Qu      28414 E=     -402.4266432273 steps=  449 RMS= 0.96609E-03 Markov E=    -402.4266415     t=   110128.9
Qu      28415 E=     -402.4266301197 steps=  657 RMS= 0.89110E-03 Markov E=    -402.4266432     t=   110131.4
Qu      28416 E=     -380.1842776689 steps=  786 RMS= 0.96126E-03 Markov E=    -402.4266301     t=   110134.6
Qu      28417 E=     -375.5746421970 steps=  732 RMS= 0.99031E-03 Markov E=    -402.4266301     t=   110137.5
Qu      28418 E=     -401.8626734998 steps=  385 RMS= 0.96918E-03 Markov E=    -402.4266301     t=   110138.5
Qu      28419 E=     -396.0655465976 steps=  740 RMS= 0.80048E-03 Markov E=    -401.8626735     t=   110141.4
Qu      28420 E=     -397.0588899518 steps=  661 RMS= 0.71243E-03 Markov E=    -401.8626735     t=   110143.9
Qu      28421 E=     -397.1105426515 steps=  891 RMS= 0.60627E-03 Markov E=    -401.8626735     t=   110147.6
Qu      28422 E=     -381.1902799218 steps=  655 RMS= 0.89729E-03 Markov E=    -401.8626735     t=   110150.0
Qu      28423 E=     -398.1923360073 steps=  594 RMS= 0.85135E-03 Markov E=    -401.8626735     t=   110152.1
Qu      28424 E=     -397.3722864504 steps=  524 RMS= 0.93410E-03 Markov E=    -401.8626735     t=   110153.9
Qu      28425 E=     -402.4266603714 steps=  723 RMS= 0.89919E-03 Markov E=    -401.8626735     t=   110156.8
Qu      28426 E=     -384.3874022059 steps=  856 RMS= 0.94992E-03 Markov E=    -402.4266604     t=   110160.4
Qu      28427 E=     -381.6798841673 steps=  771 RMS= 0.78813E-03 Markov E=    -402.4266604     t=   110163.5
Qu      28428 E=     -394.3815614912 steps=  920 RMS= 0.96315E-03 Markov E=    -402.4266604     t=   110167.3
Qu      28429 E=     -382.0589757918 steps=  762 RMS= 0.82627E-03 Markov E=    -402.4266604     t=   110170.1
Qu      28430 E=     -402.4266540922 steps=  461 RMS= 0.89818E-03 Markov E=    -402.4266604     t=   110171.6
Qu      28431 E=     -396.5212250576 steps=  615 RMS= 0.90689E-03 Markov E=    -402.4266541     t=   110173.8
Qu      28432 E=     -401.7477641909 steps=  430 RMS= 0.92800E-03 Markov E=    -402.4266541     t=   110175.1
Qu      28433 E=     -398.0602159136 steps=  367 RMS= 0.82186E-03 Markov E=    -402.4266541     t=   110176.2
Qu      28434 E=     -402.4077652814 steps=  649 RMS= 0.97634E-03 Markov E=    -402.4266541     t=   110178.6
Qu      28435 E=     -402.4266607813 steps=  635 RMS= 0.72468E-03 Markov E=    -402.4077653     t=   110181.1
Qu      28436 E=     -392.0614647676 steps=  778 RMS= 0.77747E-03 Markov E=    -402.4266608     t=   110184.3
Qu      28437 E=     -382.8504487042 steps=  978 RMS= 0.85736E-03 Markov E=    -402.4266608     t=   110188.4
Qu      28438 E=     -383.4415003073 steps=  700 RMS= 0.96646E-03 Markov E=    -402.4266608     t=   110190.9
Qu      28439 E=     -388.4116801365 steps=  597 RMS= 0.99236E-03 Markov E=    -402.4266608     t=   110193.1
Qu      28440 E=     3320.8327957274 steps=  772 RMS= 0.66921E-03 Markov E=    -402.4266608     t=   110196.2
Qu      28441 E=     -398.1080660728 steps=  624 RMS= 0.97857E-03 Markov E=    -402.4266608     t=   110198.6
Qu      28442 E=     -398.1081779487 steps=  512 RMS= 0.79609E-03 Markov E=    -398.1080661     t=   110200.3
WARNING - Quench   28443  did not converge
Qu      28443 E=  1250029.6513657540 steps=10000 RMS=  1.3265     Markov E=    -398.1081779     t=   110255.2
Qu      28444 E=     -389.5354773663 steps=  654 RMS= 0.86955E-03 Markov E=    -398.1081779     t=   110257.7
Qu      28445 E=     -393.8996934020 steps=  462 RMS= 0.94396E-03 Markov E=    -398.1081779     t=   110259.1
Qu      28446 E=     -389.0367516678 steps=  536 RMS= 0.94034E-03 Markov E=    -398.1081779     t=   110260.9
Qu      28447 E=     -396.8719635812 steps=  431 RMS= 0.91605E-03 Markov E=    -398.1081779     t=   110262.3
Qu      28448 E=     -393.9853585300 steps=  693 RMS= 0.92868E-03 Markov E=    -396.8719636     t=   110264.9
Qu      28449 E=     -400.1596332169 steps=  540 RMS= 0.91848E-03 Markov E=    -396.8719636     t=   110266.8
Qu      28450 E=     -371.7297121270 steps= 1035 RMS= 0.68691E-03 Markov E=    -400.1596332     t=   110271.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      28451 E=     -386.0293276942 steps=  641 RMS= 0.90002E-03 Markov E=    -400.1596332     t=   110273.5
WARNING - Quench   28452  did not converge
Qu      28452 E=   413789.6674239621 steps=10000 RMS= 0.14605     Markov E=    -400.1596332     t=   110326.6
Qu      28453 E=     -400.6304067452 steps=  643 RMS= 0.87287E-03 Markov E=    -400.1596332     t=   110329.0
Qu      28454 E=     -398.4287875314 steps=  370 RMS= 0.90396E-03 Markov E=    -400.6304067     t=   110330.0
Qu      28455 E=     -393.3262053947 steps=  754 RMS= 0.93715E-03 Markov E=    -400.6304067     t=   110333.0
Qu      28456 E=     -398.1768860705 steps=  880 RMS= 0.91045E-03 Markov E=    -400.6304067     t=   110336.7
Qu      28457 E=     -392.9970237649 steps=  522 RMS= 0.88956E-03 Markov E=    -400.6304067     t=   110338.5
Qu      28458 E=     -397.9880082665 steps=  860 RMS= 0.76310E-03 Markov E=    -400.6304067     t=   110341.9
Qu      28459 E=     -401.4844247569 steps=  770 RMS= 0.96517E-03 Markov E=    -400.6304067     t=   110345.0
Qu      28460 E=     -401.4792446822 steps=  873 RMS= 0.80762E-03 Markov E=    -401.4844248     t=   110348.5
Qu      28461 E=     -387.8476383141 steps=  679 RMS= 0.64668E-03 Markov E=    -401.4792447     t=   110351.1
Qu      28462 E=     -381.4861583792 steps=  732 RMS= 0.83698E-03 Markov E=    -401.4792447     t=   110353.8
Qu      28463 E=     -393.9580795592 steps=  749 RMS= 0.95098E-03 Markov E=    -401.4792447     t=   110356.8
Qu      28464 E=     -400.0397816382 steps=  773 RMS= 0.88011E-03 Markov E=    -401.4792447     t=   110359.8
Qu      28465 E=     -399.9246027639 steps=  496 RMS= 0.75976E-03 Markov E=    -401.4792447     t=   110361.4
Qu      28466 E=     -379.1279545399 steps=  942 RMS= 0.55511E-03 Markov E=    -399.9246028     t=   110365.1
Qu      28467 E=     -399.9245962398 steps=  503 RMS= 0.84972E-03 Markov E=    -399.9246028     t=   110366.8
Qu      28468 E=     -399.9092617578 steps=  696 RMS= 0.82377E-03 Markov E=    -399.9245962     t=   110369.4
Qu      28469 E=     -385.5799292263 steps=  529 RMS= 0.99064E-03 Markov E=    -399.9092618     t=   110371.3
Qu      28470 E=     -394.2136849178 steps=  475 RMS= 0.98260E-03 Markov E=    -399.9092618     t=   110372.8
Qu      28471 E=     -399.9245988476 steps=  419 RMS= 0.90725E-03 Markov E=    -399.9092618     t=   110374.0
Qu      28472 E=   147089.0791285979 steps= 4203 RMS= 0.71565E-03 Markov E=    -399.9245988     t=   110396.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28473  did not converge
Qu      28473 E=   560045.2879714008 steps= 6814 RMS= 0.53506E-02 Markov E=    -399.9245988     t=   110433.8
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu      28474 E=     -399.9245908313 steps=  647 RMS= 0.91308E-03 Markov E=    -399.9245988     t=   110436.2
Qu      28475 E=     -394.5279140026 steps=  685 RMS= 0.82758E-03 Markov E=    -399.9245908     t=   110438.8
Qu      28476 E=     -386.5813025973 steps=  869 RMS= 0.90619E-03 Markov E=    -399.9245908     t=   110442.4
Qu      28477 E=     -398.1059028872 steps=  509 RMS= 0.90677E-03 Markov E=    -399.9245908     t=   110444.1
Qu      28478 E=     -397.9758663666 steps=  984 RMS= 0.49391E-03 Markov E=    -399.9245908     t=   110448.3
Qu      28479 E=     -385.2755546040 steps=  718 RMS= 0.92932E-03 Markov E=    -399.9245908     t=   110451.2
Qu      28480 E=     -384.0298516306 steps=  669 RMS= 0.76278E-03 Markov E=    -399.9245908     t=   110453.8
Qu      28481 E=     -400.3308458122 steps=  690 RMS= 0.94704E-03 Markov E=    -399.9245908     t=   110456.5
Qu      28482 E=     -400.6152691605 steps=  508 RMS= 0.93485E-03 Markov E=    -400.3308458     t=   110458.1
Qu      28483 E=     -395.7562647423 steps=  463 RMS= 0.90703E-03 Markov E=    -400.6152692     t=   110459.6
Qu      28484 E=     -398.7841807805 steps=  861 RMS= 0.92343E-03 Markov E=    -400.6152692     t=   110463.2
Qu      28485 E=     -379.3005139127 steps=  877 RMS= 0.97827E-03 Markov E=    -398.7841808     t=   110466.8
Qu      28486 E=     -395.8602790197 steps=  471 RMS= 0.97409E-03 Markov E=    -398.7841808     t=   110468.3
Qu      28487 E=     -389.9853653268 steps=  691 RMS= 0.68927E-03 Markov E=    -398.7841808     t=   110471.1
Qu      28488 E=     -392.7155468018 steps=  508 RMS= 0.91678E-03 Markov E=    -398.7841808     t=   110472.8
Qu      28489 E=     -391.8956239001 steps=  655 RMS= 0.99120E-03 Markov E=    -398.7841808     t=   110475.4
Qu      28490 E=     -390.3579256581 steps=  806 RMS= 0.80605E-03 Markov E=    -398.7841808     t=   110478.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28491  did not converge
Qu      28491 E=     -370.7328196841 steps=  997 RMS=  88204.     Markov E=    -398.7841808     t=   110483.3
Qu      28492 E=     -398.7813792702 steps=  499 RMS= 0.92629E-03 Markov E=    -398.7841808     t=   110485.0
Qu      28493 E=     -388.1497312704 steps=  857 RMS= 0.80292E-03 Markov E=    -398.7813793     t=   110488.6
Qu      28494 E=     -394.4908213406 steps=  521 RMS= 0.89337E-03 Markov E=    -398.7813793     t=   110490.3
Qu      28495 E=     -398.7814107762 steps=  518 RMS= 0.87338E-03 Markov E=    -398.7813793     t=   110492.1
Qu      28496 E=     -397.1540196223 steps=  541 RMS= 0.90700E-03 Markov E=    -398.7814108     t=   110494.0
Qu      28497 E=     -381.6320801086 steps=  656 RMS= 0.93613E-03 Markov E=    -397.1540196     t=   110496.6
Qu      28498 E=     -396.0451253346 steps=  880 RMS= 0.82051E-03 Markov E=    -397.1540196     t=   110500.3
Qu      28499 E=     -393.2429816190 steps=  759 RMS= 0.85165E-03 Markov E=    -396.0451253     t=   110503.5
Qu      28500 E=     -390.3399292701 steps=  723 RMS= 0.98602E-03 Markov E=    -393.2429816     t=   110506.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      28501 E=     -388.4576818803 steps=  786 RMS= 0.61835E-03 Markov E=    -393.2429816     t=   110509.6
Qu      28502 E=     -391.9185750980 steps=  931 RMS= 0.89439E-03 Markov E=    -393.2429816     t=   110513.5
Qu      28503 E=     -389.4971024844 steps=  914 RMS= 0.58644E-03 Markov E=    -391.9185751     t=   110517.4
Qu      28504 E=     -390.7854835237 steps=  864 RMS= 0.92582E-03 Markov E=    -391.9185751     t=   110521.0
Qu      28505 E=     -391.8468386229 steps=  641 RMS= 0.95505E-03 Markov E=    -391.9185751     t=   110523.4
Qu      28506 E=     -388.7852776105 steps=  604 RMS= 0.66834E-03 Markov E=    -391.8468386     t=   110525.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28507  did not converge
Qu      28507 E=   373935.9186422466 steps= 7654 RMS= 0.13649E-02 Markov E=    -388.7852776     t=   110567.5
Qu      28508 E=     -377.7764570867 steps=  929 RMS= 0.73067E-03 Markov E=    -388.7852776     t=   110571.4
Qu      28509 E=     -395.0821673906 steps=  706 RMS= 0.83948E-03 Markov E=    -388.7852776     t=   110574.1
Qu      28510 E=     -390.1141195099 steps=  481 RMS= 0.85338E-03 Markov E=    -395.0821674     t=   110575.6
Qu      28511 E=     -377.3789121359 steps=  707 RMS= 0.82434E-03 Markov E=    -395.0821674     t=   110578.4
Qu      28512 E=     -380.5579836441 steps=  787 RMS= 0.95169E-03 Markov E=    -395.0821674     t=   110581.5
Qu      28513 E=     -378.7040648356 steps=  687 RMS= 0.95677E-03 Markov E=    -395.0821674     t=   110584.1
Qu      28514 E=     -389.7608490661 steps=  657 RMS= 0.69014E-03 Markov E=    -395.0821674     t=   110586.6
Qu      28515 E=     -395.0821175233 steps=  601 RMS= 0.98712E-03 Markov E=    -395.0821674     t=   110588.8
Qu      28516 E=     -380.4228209745 steps=  714 RMS= 0.96027E-03 Markov E=    -395.0821175     t=   110591.7
Qu      28517 E=     -379.9375451037 steps=  691 RMS= 0.81040E-03 Markov E=    -395.0821175     t=   110594.3
Qu      28518 E=     -385.3787847926 steps=  791 RMS= 0.90739E-03 Markov E=    -395.0821175     t=   110597.5
WARNING - Quench   28519  did not converge
Qu      28519 E=  1382968.1575808660 steps=10000 RMS=  5.2874     Markov E=    -395.0821175     t=   110651.6
Qu      28520 E=     -389.7608207838 steps=  749 RMS= 0.80282E-03 Markov E=    -395.0821175     t=   110654.5
Qu      28521 E=     -368.6683837178 steps= 1066 RMS= 0.80731E-03 Markov E=    -395.0821175     t=   110659.0
Qu      28522 E=     -395.0821464604 steps=  583 RMS= 0.97445E-03 Markov E=    -395.0821175     t=   110661.1
Qu      28523 E=     -393.6562080621 steps=  549 RMS= 0.88868E-03 Markov E=    -395.0821465     t=   110663.0
Qu      28524 E=     -395.0821389950 steps=  520 RMS= 0.99307E-03 Markov E=    -395.0821465     t=   110664.7
Qu      28525 E=     -378.8414168569 steps=  973 RMS= 0.56225E-03 Markov E=    -395.0821390     t=   110668.8
WARNING - Quench   28526  did not converge
Qu      28526 E=  1063074.6493867370 steps=10000 RMS= 0.42070     Markov E=    -395.0821390     t=   110722.6
Qu      28527 E=     -391.3967547163 steps=  675 RMS= 0.87983E-03 Markov E=    -395.0821390     t=   110725.2
Qu      28528 E=     -387.8672534890 steps=  621 RMS= 0.97052E-03 Markov E=    -391.3967547     t=   110727.6
Qu      28529 E=     2982.9124887015 steps=  749 RMS= 0.96662E-03 Markov E=    -391.3967547     t=   110730.7
Qu      28530 E=     -382.3788675675 steps=  513 RMS= 0.96253E-03 Markov E=    -391.3967547     t=   110732.5
Qu      28531 E=     -389.0049280654 steps=  749 RMS= 0.87248E-03 Markov E=    -391.3967547     t=   110735.5
Qu      28532 E=     -384.8986967646 steps=  971 RMS= 0.74686E-03 Markov E=    -391.3967547     t=   110739.8
Qu      28533 E=     -383.3480369796 steps=  494 RMS= 0.85036E-03 Markov E=    -391.3967547     t=   110741.4
Qu      28534 E=     -390.1133350856 steps=  564 RMS= 0.90476E-03 Markov E=    -391.3967547     t=   110743.5
Qu      28535 E=     -374.4686765134 steps=  844 RMS= 0.81461E-03 Markov E=    -391.3967547     t=   110747.1
Qu      28536 E=     -376.0531133232 steps=  774 RMS= 0.99761E-03 Markov E=    -391.3967547     t=   110750.5
Qu      28537 E=     -392.9842519950 steps=  692 RMS= 0.85589E-03 Markov E=    -391.3967547     t=   110753.2
Qu      28538 E=     -390.7297736308 steps=  698 RMS= 0.87192E-03 Markov E=    -392.9842520     t=   110756.0
Qu      28539 E=     -389.9266599125 steps=  602 RMS= 0.82626E-03 Markov E=    -392.9842520     t=   110758.2
Qu      28540 E=     -396.5847675870 steps=  998 RMS= 0.85326E-03 Markov E=    -392.9842520     t=   110762.8
Qu      28541 E=     -392.0235576616 steps=  925 RMS= 0.78395E-03 Markov E=    -396.5847676     t=   110766.8
Qu      28542 E=     -387.3677217639 steps=  516 RMS= 0.97934E-03 Markov E=    -396.5847676     t=   110768.5
Qu      28543 E=     -381.3479929744 steps=  747 RMS= 0.95519E-03 Markov E=    -396.5847676     t=   110771.6
Qu      28544 E=     3299.2614027912 steps=  770 RMS= 0.88763E-03 Markov E=    -396.5847676     t=   110774.7
Qu      28545 E=     -393.0130931497 steps=  567 RMS= 0.91680E-03 Markov E=    -396.5847676     t=   110776.8
Qu      28546 E=     -396.5847817519 steps=  401 RMS= 0.84086E-03 Markov E=    -396.5847676     t=   110778.1
WARNING - Quench   28547  did not converge
Qu      28547 E= 20514804.6247311300 steps=10000 RMS=  11.652     Markov E=    -396.5847818     t=   110831.8
Qu      28548 E=     -392.1448954275 steps=  774 RMS= 0.80826E-03 Markov E=    -396.5847818     t=   110834.9
Qu      28549 E=     -389.1838825662 steps=  566 RMS= 0.95493E-03 Markov E=    -396.5847818     t=   110837.0
Qu      28550 E=     -390.2786704211 steps=  542 RMS= 0.82252E-03 Markov E=    -396.5847818     t=   110838.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      28551 E=     -392.1624328570 steps=  891 RMS= 0.91320E-03 Markov E=    -396.5847818     t=   110842.6
Qu      28552 E=     -396.5847782869 steps=  666 RMS= 0.99230E-03 Markov E=    -396.5847818     t=   110845.3
Qu      28553 E=     -392.5697378042 steps=  881 RMS= 0.99923E-03 Markov E=    -396.5847783     t=   110849.0
Qu      28554 E=     -394.6852563550 steps=  565 RMS= 0.88524E-03 Markov E=    -396.5847783     t=   110851.1
Qu      28555 E=   147797.7060288533 steps= 3928 RMS= 0.91681E-03 Markov E=    -396.5847783     t=   110872.8
Qu      28556 E=     -389.8523605134 steps=  813 RMS= 0.70572E-03 Markov E=    -396.5847783     t=   110876.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28557  did not converge
Qu      28557 E=     -367.8844291789 steps=  996 RMS= 0.62935E-01 Markov E=    -396.5847783     t=   110880.8
Qu      28558 E=     -382.0840501211 steps=  766 RMS= 0.74883E-03 Markov E=    -396.5847783     t=   110883.7
Qu      28559 E=     -381.5386796910 steps=  734 RMS= 0.89328E-03 Markov E=    -396.5847783     t=   110886.6
Qu      28560 E=     -387.0951385118 steps=  609 RMS= 0.98761E-03 Markov E=    -396.5847783     t=   110888.8
Qu      28561 E=     -384.8172211133 steps=  985 RMS= 0.50651E-03 Markov E=    -396.5847783     t=   110892.9
Qu      28562 E=     2937.7671092223 steps=  785 RMS= 0.97221E-03 Markov E=    -396.5847783     t=   110896.1
Qu      28563 E=     -393.3233993862 steps=  837 RMS= 0.68845E-03 Markov E=    -396.5847783     t=   110899.6
Qu      28564 E=     3281.9602880014 steps= 1201 RMS= 0.64237E-03 Markov E=    -396.5847783     t=   110905.1
Qu      28565 E=     -371.3828960560 steps=  980 RMS= 0.96639E-03 Markov E=    -396.5847783     t=   110909.6
Qu      28566 E=     -382.7559835747 steps=  708 RMS= 0.93539E-03 Markov E=    -396.5847783     t=   110912.3
Qu      28567 E=     -397.6288816344 steps=  587 RMS= 0.89239E-03 Markov E=    -396.5847783     t=   110914.5
Qu      28568 E=     -393.0410957675 steps=  742 RMS= 0.53569E-03 Markov E=    -397.6288816     t=   110917.5
Qu      28569 E=     -389.1502027532 steps=  648 RMS= 0.78572E-03 Markov E=    -397.6288816     t=   110920.0
Qu      28570 E=     -383.7267868250 steps=  782 RMS= 0.93468E-03 Markov E=    -397.6288816     t=   110923.2
Qu      28571 E=     -391.4872533751 steps=  872 RMS= 0.60393E-03 Markov E=    -397.6288816     t=   110926.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28572  did not converge
Qu      28572 E=     -390.4622061848 steps=  987 RMS=  1579.2     Markov E=    -397.6288816     t=   110931.2
Qu      28573 E=     -389.7359295977 steps=  661 RMS= 0.69149E-03 Markov E=    -397.6288816     t=   110933.8
Qu      28574 E=     -392.5472484834 steps=  875 RMS= 0.74482E-03 Markov E=    -397.6288816     t=   110937.6
Qu      28575 E=     -385.7020962861 steps=  583 RMS= 0.97415E-03 Markov E=    -397.6288816     t=   110939.6
Qu      28576 E=     -385.1788754768 steps=  765 RMS= 0.90725E-03 Markov E=    -397.6288816     t=   110942.6
Qu      28577 E=     -391.0603979740 steps=  872 RMS= 0.53926E-03 Markov E=    -397.6288816     t=   110946.2
Qu      28578 E=     -386.9904489753 steps= 1033 RMS= 0.75043E-03 Markov E=    -397.6288816     t=   110950.9
Qu      28579 E=     -389.7339319643 steps=  625 RMS= 0.91062E-03 Markov E=    -397.6288816     t=   110953.3
Qu      28580 E=     -393.1779979081 steps=  812 RMS= 0.96837E-03 Markov E=    -397.6288816     t=   110956.8
Qu      28581 E=     -390.7523510001 steps=  559 RMS= 0.88606E-03 Markov E=    -397.6288816     t=   110958.8
Qu      28582 E=     -397.6326732726 steps=  555 RMS= 0.93238E-03 Markov E=    -397.6288816     t=   110960.8
Qu      28583 E=     -383.9984903630 steps=  840 RMS= 0.78550E-03 Markov E=    -397.6326733     t=   110964.2
Qu      28584 E=     -392.8671238704 steps=  665 RMS= 0.88949E-03 Markov E=    -397.6326733     t=   110966.8
Qu      28585 E=     -384.9530735356 steps=  821 RMS= 0.74417E-03 Markov E=    -397.6326733     t=   110970.2
Qu      28586 E=     -389.3850625159 steps=  802 RMS= 0.45289E-03 Markov E=    -397.6326733     t=   110973.5
Qu      28587 E=     -386.9605504061 steps=  594 RMS= 0.99150E-03 Markov E=    -397.6326733     t=   110975.7
Qu      28588 E=     -386.3833197380 steps=  498 RMS= 0.94914E-03 Markov E=    -397.6326733     t=   110977.4
Qu      28589 E=     -383.8203182033 steps=  515 RMS= 0.59200E-03 Markov E=    -397.6326733     t=   110979.1
Qu      28590 E=     -397.6288798383 steps=  483 RMS= 0.84729E-03 Markov E=    -397.6326733     t=   110980.8
Qu      28591 E=     -385.5582607273 steps=  649 RMS= 0.90513E-03 Markov E=    -397.6288798     t=   110983.3
Qu      28592 E=     -379.8319490724 steps=  543 RMS= 0.83351E-03 Markov E=    -397.6288798     t=   110985.3
Qu      28593 E=     -378.8201615373 steps=  550 RMS= 0.75441E-03 Markov E=    -397.6288798     t=   110987.3
Qu      28594 E=     -394.4677932588 steps=  527 RMS= 0.98283E-03 Markov E=    -397.6288798     t=   110989.2
Qu      28595 E=     -377.2609781866 steps=  885 RMS= 0.87255E-03 Markov E=    -394.4677933     t=   110992.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28596  did not converge
Qu      28596 E=     -389.5226442474 steps=  996 RMS= 0.16136E-01 Markov E=    -394.4677933     t=   110997.3
Qu      28597 E=     -388.5249979835 steps=  780 RMS= 0.87936E-03 Markov E=    -394.4677933     t=   111000.6
Qu      28598 E=     -386.2142934467 steps=  796 RMS= 0.94871E-03 Markov E=    -394.4677933     t=   111003.9
Qu      28599 E=     -389.6139781862 steps=  625 RMS= 0.99667E-03 Markov E=    -394.4677933     t=   111006.2
Qu      28600 E=     -390.1111348752 steps=  730 RMS= 0.94444E-03 Markov E=    -394.4677933     t=   111009.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      28601 E=     -391.4065930863 steps=  761 RMS= 0.91769E-03 Markov E=    -394.4677933     t=   111012.4
Qu      28602 E=     -384.3612170340 steps= 1066 RMS= 0.86353E-03 Markov E=    -394.4677933     t=   111017.0
Qu      28603 E=     -396.9529865123 steps=  837 RMS= 0.90826E-03 Markov E=    -394.4677933     t=   111020.7
Qu      28604 E=     -396.0278039242 steps=  691 RMS= 0.74100E-03 Markov E=    -396.9529865     t=   111023.5
Qu      28605 E=     -391.9828758740 steps=  426 RMS= 0.95731E-03 Markov E=    -396.0278039     t=   111024.8
Qu      28606 E=     -394.2811186207 steps=  493 RMS= 0.83330E-03 Markov E=    -396.0278039     t=   111026.5
Qu      28607 E=     -382.5568470392 steps=  490 RMS= 0.87596E-03 Markov E=    -396.0278039     t=   111028.2
Qu      28608 E=     -392.0446534242 steps=  889 RMS= 0.83297E-03 Markov E=    -396.0278039     t=   111032.2
Qu      28609 E=     -385.8620291185 steps=  429 RMS= 0.97199E-03 Markov E=    -396.0278039     t=   111033.5
Qu      28610 E=     -382.2455329502 steps=  763 RMS= 0.88063E-03 Markov E=    -396.0278039     t=   111036.8
Qu      28611 E=     -387.5164279823 steps=  892 RMS= 0.80990E-03 Markov E=    -396.0278039     t=   111040.6
Qu      28612 E=     -386.4510268907 steps=  719 RMS= 0.79931E-03 Markov E=    -396.0278039     t=   111043.6
Qu      28613 E=     -390.2187801305 steps=  360 RMS= 0.83248E-03 Markov E=    -396.0278039     t=   111044.6
Qu      28614 E=     -387.3691873862 steps=  910 RMS= 0.60754E-03 Markov E=    -396.0278039     t=   111048.6
Qu      28615 E=     -389.8694321172 steps=  984 RMS= 0.86980E-03 Markov E=    -396.0278039     t=   111052.9
Qu      28616 E=     -388.8835645448 steps=  653 RMS= 0.82766E-03 Markov E=    -396.0278039     t=   111055.4
Qu      28617 E=     3021.3005894399 steps=  889 RMS= 0.92825E-03 Markov E=    -396.0278039     t=   111059.1
Qu      28618 E=     -388.9584391386 steps=  610 RMS= 0.82100E-03 Markov E=    -396.0278039     t=   111061.3
Qu      28619 E=     -398.1952797062 steps=  813 RMS= 0.99167E-03 Markov E=    -396.0278039     t=   111064.8
Qu      28620 E=     -387.4205984714 steps=  864 RMS= 0.61277E-03 Markov E=    -398.1952797     t=   111068.5
Qu      28621 E=     -389.3782002665 steps=  795 RMS= 0.84596E-03 Markov E=    -398.1952797     t=   111071.8
Qu      28622 E=     -389.3243057899 steps=  835 RMS= 0.69962E-03 Markov E=    -398.1952797     t=   111075.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28623  did not converge
Qu      28623 E=  1017044.4405993660 steps=  220 RMS=  701.63     Markov E=    -398.1952797     t=   111077.0
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle60.109 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      28624 E=   146728.0467619274 steps= 4747 RMS= 0.81997E-03 Markov E=    -398.1952797     t=   111102.6
Qu      28625 E=     -396.6584859894 steps=  680 RMS= 0.80489E-03 Markov E=    -398.1952797     t=   111105.3
Qu      28626 E=     -391.7795002303 steps=  949 RMS= 0.84511E-03 Markov E=    -398.1952797     t=   111109.4
Qu      28627 E=     -392.8763743870 steps=  713 RMS= 0.80252E-03 Markov E=    -398.1952797     t=   111112.3
Qu      28628 E=     -378.8736396726 steps=  691 RMS= 0.91434E-03 Markov E=    -398.1952797     t=   111114.9
Qu      28629 E=     -392.0490129237 steps=  803 RMS= 0.92886E-03 Markov E=    -398.1952797     t=   111118.2
Qu      28630 E=     -392.7002850141 steps=  873 RMS= 0.84370E-03 Markov E=    -398.1952797     t=   111121.9
Qu      28631 E=     -381.7456612856 steps=  650 RMS= 0.80203E-03 Markov E=    -398.1952797     t=   111124.4
Qu      28632 E=     -399.6589591902 steps=  541 RMS= 0.74769E-03 Markov E=    -398.1952797     t=   111126.3
Qu      28633 E=     -388.4780581925 steps=  797 RMS= 0.94487E-03 Markov E=    -399.6589592     t=   111129.7
Qu      28634 E=     -399.6589507596 steps=  528 RMS= 0.90022E-03 Markov E=    -399.6589592     t=   111131.6
Qu      28635 E=     -399.7152489415 steps=  754 RMS= 0.92315E-03 Markov E=    -399.6589508     t=   111134.7
Qu      28636 E=     -400.5813582543 steps=  754 RMS= 0.79807E-03 Markov E=    -399.7152489     t=   111137.8
Qu      28637 E=     -393.7848393526 steps=  710 RMS= 0.98493E-03 Markov E=    -400.5813583     t=   111140.6
Qu      28638 E=     -398.9389537629 steps=  501 RMS= 0.99673E-03 Markov E=    -400.5813583     t=   111142.3
Qu      28639 E=     -400.5766511313 steps=  868 RMS= 0.76230E-03 Markov E=    -400.5813583     t=   111146.0
Qu      28640 E=     -400.5818971221 steps=  587 RMS= 0.95074E-03 Markov E=    -400.5766511     t=   111148.1
Qu      28641 E=     -400.5818156595 steps=  593 RMS= 0.70970E-03 Markov E=    -400.5818971     t=   111150.3
Qu      28642 E=     -400.5739235290 steps= 1486 RMS= 0.60794E-03 Markov E=    -400.5818157     t=   111157.3
Qu      28643 E=     2970.0152687613 steps=  857 RMS= 0.93459E-03 Markov E=    -400.5739235     t=   111160.9
Qu      28644 E=     -400.5818970181 steps=  625 RMS= 0.68723E-03 Markov E=    -400.5739235     t=   111163.2
Qu      28645 E=     -397.3376574138 steps=  599 RMS= 0.75189E-03 Markov E=    -400.5818970     t=   111165.5
Qu      28646 E=     -401.8441137332 steps=  968 RMS= 0.60535E-03 Markov E=    -400.5818970     t=   111169.6
Qu      28647 E=     -397.8644428531 steps=  699 RMS= 0.79415E-03 Markov E=    -401.8441137     t=   111172.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28648  did not converge
Qu      28648 E=   403885.8334685932 steps= 6817 RMS= 0.27708E-02 Markov E=    -401.8441137     t=   111211.0
Qu      28649 E=     -401.7411145258 steps=  544 RMS= 0.84969E-03 Markov E=    -401.8441137     t=   111213.0
Qu      28650 E=     -401.7406960478 steps=  650 RMS= 0.95303E-03 Markov E=    -401.7411145     t=   111215.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      28651 E=     -396.1431099291 steps=  830 RMS= 0.70678E-03 Markov E=    -401.7406960     t=   111219.2
Qu      28652 E=     -401.7410591593 steps=  740 RMS= 0.83660E-03 Markov E=    -401.7406960     t=   111222.3
Qu      28653 E=     -401.1734513060 steps=  591 RMS= 0.90852E-03 Markov E=    -401.7410592     t=   111224.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28654  did not converge
Qu      28654 E=  1245144.6142383430 steps= 9831 RMS= 0.25216E-01 Markov E=    -401.1734513     t=   111278.9
Qu      28655 E=     -385.9644482253 steps=  875 RMS= 0.90893E-03 Markov E=    -401.1734513     t=   111282.6
Qu      28656 E=     -401.1734148036 steps=  702 RMS= 0.96703E-03 Markov E=    -401.1734513     t=   111285.4
Qu      28657 E=     -398.1396160993 steps=  604 RMS= 0.92437E-03 Markov E=    -401.1734148     t=   111287.8
Qu      28658 E=     -393.6415275309 steps=  768 RMS= 0.99962E-03 Markov E=    -401.1734148     t=   111291.0
Qu      28659 E=     -400.6766412828 steps=  948 RMS= 0.89363E-03 Markov E=    -401.1734148     t=   111295.3
Qu      28660 E=     -400.6764861097 steps=  453 RMS= 0.88861E-03 Markov E=    -400.6766413     t=   111296.8
Qu      28661 E=     -398.6887770380 steps=  731 RMS= 0.92995E-03 Markov E=    -400.6764861     t=   111299.8
Qu      28662 E=     -401.3853841992 steps=  618 RMS= 0.97049E-03 Markov E=    -400.6764861     t=   111302.2
Qu      28663 E=     -398.1618341410 steps=  476 RMS= 0.99310E-03 Markov E=    -401.3853842     t=   111303.8
Qu      28664 E=     -397.5763832980 steps=  455 RMS= 0.95575E-03 Markov E=    -401.3853842     t=   111305.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28665  did not converge
Qu      28665 E=     -399.8802161432 steps=  997 RMS= 0.48214E-01 Markov E=    -401.3853842     t=   111309.9
Qu      28666 E=     -395.7850407476 steps=  721 RMS= 0.87295E-03 Markov E=    -401.3853842     t=   111312.8
Qu      28667 E=     -400.8561703435 steps=  763 RMS= 0.91255E-03 Markov E=    -401.3853842     t=   111316.1
Qu      28668 E=     -403.6538653917 steps=  965 RMS= 0.84099E-03 Markov E=    -400.8561703     t=   111320.5
Qu      28669 E=     -403.6346222633 steps=  643 RMS= 0.92028E-03 Markov E=    -403.6538654     t=   111323.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28670  did not converge
Qu      28670 E=     -403.9635045295 steps=  988 RMS= 0.63986E-01 Markov E=    -403.6346223     t=   111327.4
Qu      28671 E=     -400.9028328632 steps=  741 RMS= 0.91323E-03 Markov E=    -403.9635045     t=   111330.4
Qu      28672 E=     -382.2372448718 steps= 1330 RMS= 0.92574E-03 Markov E=    -403.9635045     t=   111336.6
Qu      28673 E=     -397.1609677647 steps=  494 RMS= 0.87018E-03 Markov E=    -403.9635045     t=   111338.3
Qu      28674 E=     -393.9312603753 steps=  815 RMS= 0.65113E-03 Markov E=    -403.9635045     t=   111341.8
Qu      28675 E=     -401.0917162479 steps=  717 RMS= 0.72793E-03 Markov E=    -403.9635045     t=   111344.7
Qu      28676 E=     -403.6534688726 steps=  466 RMS= 0.95443E-03 Markov E=    -403.9635045     t=   111346.2
Qu      28677 E=     -403.6535436618 steps=  565 RMS= 0.83393E-03 Markov E=    -403.6534689     t=   111348.3
Qu      28678 E=     -396.4762623466 steps=  667 RMS= 0.85617E-03 Markov E=    -403.6535437     t=   111350.9
WARNING - Quench   28679  did not converge
Qu      28679 E=  1031943.7573597520 steps=10000 RMS= 0.40972     Markov E=    -403.6535437     t=   111406.3
Qu      28680 E=     -371.1424513323 steps=  962 RMS= 0.87158E-03 Markov E=    -403.6535437     t=   111410.6
Qu      28681 E=     -403.6543828838 steps=  746 RMS= 0.89434E-03 Markov E=    -403.6535437     t=   111413.7
Qu      28682 E=     -403.6535295925 steps=  551 RMS= 0.88122E-03 Markov E=    -403.6543829     t=   111415.7
Qu      28683 E=     -403.6535529220 steps=  563 RMS= 0.98726E-03 Markov E=    -403.6535296     t=   111417.8
Qu      28684 E=     -386.6820938748 steps=  766 RMS= 0.70768E-03 Markov E=    -403.6535529     t=   111421.1
Qu      28685 E=     -397.1006785934 steps=  426 RMS= 0.81213E-03 Markov E=    -403.6535529     t=   111422.4
Qu      28686 E=     -399.7599052150 steps=  671 RMS= 0.93791E-03 Markov E=    -403.6535529     t=   111425.1
WARNING - Quench   28687  did not converge
Qu      28687 E=  1048455.0937099840 steps=10000 RMS= 0.77709E-01 Markov E=    -403.6535529     t=   111480.9
WARNING - Quench   28688  did not converge
Qu      28688 E=   605349.1402967836 steps=10000 RMS= 0.62596     Markov E=    -403.6535529     t=   111537.0
Qu      28689 E=     -386.1940329280 steps=  683 RMS= 0.51455E-03 Markov E=    -403.6535529     t=   111539.7
Qu      28690 E=     -403.6535747809 steps=  633 RMS= 0.88779E-03 Markov E=    -403.6535529     t=   111542.2
Qu      28691 E=     -403.6535817130 steps=  802 RMS= 0.29135E-03 Markov E=    -403.6535748     t=   111545.6
Qu      28692 E=     3307.6676870437 steps=  905 RMS= 0.90605E-03 Markov E=    -403.6535817     t=   111549.6
Qu      28693 E=     -399.1277277636 steps=  842 RMS= 0.97957E-03 Markov E=    -403.6535817     t=   111553.3
Qu      28694 E=     -394.3558081883 steps=  398 RMS= 0.94462E-03 Markov E=    -403.6535817     t=   111554.5
Qu      28695 E=     -396.9023933191 steps=  719 RMS= 0.83049E-03 Markov E=    -403.6535817     t=   111557.4
Qu      28696 E=     -401.3852911385 steps=  888 RMS= 0.88810E-03 Markov E=    -403.6535817     t=   111561.4
Qu      28697 E=     -402.9290442589 steps=  609 RMS= 0.70351E-03 Markov E=    -403.6535817     t=   111563.8
Qu      28698 E=     -404.0352333365 steps=  672 RMS= 0.61568E-03 Markov E=    -402.9290443     t=   111566.4
Qu      28699 E=     -404.7610889367 steps=  597 RMS= 0.88445E-03 Markov E=    -404.0352333     t=   111568.7
Qu      28700 E=     -404.7601291940 steps= 1117 RMS= 0.75902E-03 Markov E=    -404.7610889     t=   111573.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      28701 E=     -404.0047103244 steps=  627 RMS= 0.94737E-03 Markov E=    -404.7601292     t=   111576.4
Qu      28702 E=     -401.9618382065 steps=  767 RMS= 0.93605E-03 Markov E=    -404.7601292     t=   111579.5
Qu      28703 E=     -398.0655227660 steps=  851 RMS= 0.95333E-03 Markov E=    -404.7601292     t=   111583.0
Qu      28704 E=     -399.3982796276 steps=  911 RMS= 0.75869E-03 Markov E=    -404.7601292     t=   111586.8
WARNING - Quench   28705  did not converge
Qu      28705 E=  1009165.1987702240 steps=10000 RMS= 0.69590     Markov E=    -404.7601292     t=   111638.4
WARNING - Quench   28706  did not converge
Qu      28706 E=   978007.9156708457 steps=10000 RMS= 0.66160     Markov E=    -404.7601292     t=   111691.2
Qu      28707 E=     -403.9527764680 steps=  784 RMS= 0.75307E-03 Markov E=    -404.7601292     t=   111694.3
Qu      28708 E=     -387.4628845365 steps=  753 RMS= 0.92727E-03 Markov E=    -404.7601292     t=   111697.3
Qu      28709 E=     -404.0047111378 steps=  473 RMS= 0.98885E-03 Markov E=    -404.7601292     t=   111698.8
Qu      28710 E=     -396.9521006130 steps=  871 RMS= 0.55836E-03 Markov E=    -404.7601292     t=   111702.4
Qu      28711 E=     -405.3413293370 steps=  622 RMS= 0.98777E-03 Markov E=    -404.7601292     t=   111704.7
Qu      28712 E=     3315.3877844955 steps= 1077 RMS= 0.95194E-03 Markov E=    -405.3413293     t=   111709.2
Qu      28713 E=     -393.1011193553 steps=  730 RMS= 0.75446E-03 Markov E=    -405.3413293     t=   111712.1
Qu      28714 E=     -405.3412455848 steps=  632 RMS= 0.96727E-03 Markov E=    -405.3413293     t=   111714.4
Qu      28715 E=     -405.3433802286 steps=  737 RMS= 0.95891E-03 Markov E=    -405.3412456     t=   111717.3
Qu      28716 E=     -405.3413186944 steps=  520 RMS= 0.90775E-03 Markov E=    -405.3433802     t=   111719.1
Qu      28717 E=     -376.8725039292 steps=  844 RMS= 0.85471E-03 Markov E=    -405.3413187     t=   111722.5
Qu      28718 E=     -396.1215752630 steps=  483 RMS= 0.77699E-03 Markov E=    -405.3413187     t=   111724.1
Qu      28719 E=     -402.3219052020 steps=  732 RMS= 0.87680E-03 Markov E=    -405.3413187     t=   111727.0
Qu      28720 E=     -405.3412679718 steps=  431 RMS= 0.88179E-03 Markov E=    -405.3413187     t=   111728.3
Qu      28721 E=     -402.1323333327 steps=  637 RMS= 0.95595E-03 Markov E=    -405.3412680     t=   111730.7
Qu      28722 E=     3315.1093394303 steps=  859 RMS= 0.96636E-03 Markov E=    -405.3412680     t=   111734.3
Qu      28723 E=     -405.3412849937 steps=  520 RMS= 0.93189E-03 Markov E=    -405.3412680     t=   111736.0
Qu      28724 E=     -404.6508675061 steps=  883 RMS= 0.96474E-03 Markov E=    -405.3412850     t=   111739.7
Qu      28725 E=     -402.6075619835 steps=  562 RMS= 0.86457E-03 Markov E=    -404.6508675     t=   111741.7
WARNING - Quench   28726  did not converge
Qu      28726 E=  1338416.5628094890 steps=10000 RMS=  15.723     Markov E=    -404.6508675     t=   111794.9
Qu      28727 E=     -395.1523726285 steps=  768 RMS= 0.82728E-03 Markov E=    -404.6508675     t=   111797.9
Qu      28728 E=     -404.6455573435 steps=  492 RMS= 0.91590E-03 Markov E=    -404.6508675     t=   111799.5
Qu      28729 E=     -404.6456010846 steps=  406 RMS= 0.77412E-03 Markov E=    -404.6455573     t=   111800.7
Qu      28730 E=     -388.4001397151 steps=  857 RMS= 0.82719E-03 Markov E=    -404.6456011     t=   111804.3
Qu      28731 E=     -382.6823009758 steps=  576 RMS= 0.86328E-03 Markov E=    -404.6456011     t=   111806.3
Qu      28732 E=     3314.5213856801 steps= 1079 RMS= 0.91209E-03 Markov E=    -404.6456011     t=   111811.0
Qu      28733 E=     -391.0798312300 steps=  973 RMS= 0.88765E-03 Markov E=    -404.6456011     t=   111815.0
Qu      28734 E=     -405.3181642209 steps=  749 RMS= 0.76581E-03 Markov E=    -404.6456011     t=   111818.0
Qu      28735 E=     -404.6001438556 steps=  896 RMS= 0.95689E-03 Markov E=    -405.3181642     t=   111821.7
Qu      28736 E=     -405.3412468888 steps=  736 RMS= 0.59434E-03 Markov E=    -404.6001439     t=   111824.6
Qu      28737 E=     -405.3411602328 steps=  626 RMS= 0.98638E-03 Markov E=    -405.3412469     t=   111826.9
Qu      28738 E=     -395.6518185888 steps=  991 RMS= 0.93542E-03 Markov E=    -405.3411602     t=   111831.2
WARNING - Quench   28739  did not converge
Qu      28739 E=   402243.1942761173 steps=10000 RMS= 0.11310     Markov E=    -405.3411602     t=   111881.9
Qu      28740 E=     -402.2123094973 steps=  833 RMS= 0.87110E-03 Markov E=    -405.3411602     t=   111885.2
Qu      28741 E=     -402.3213071514 steps=  663 RMS= 0.93462E-03 Markov E=    -402.2123095     t=   111887.7
Qu      28742 E=     -394.6950332744 steps=  790 RMS= 0.97517E-03 Markov E=    -402.3213072     t=   111890.8
Qu      28743 E=     -396.3844857431 steps=  795 RMS= 0.79363E-03 Markov E=    -402.3213072     t=   111893.9
Qu      28744 E=     -402.3213232874 steps=  562 RMS= 0.95560E-03 Markov E=    -402.3213072     t=   111895.9
Qu      28745 E=     -389.0850049318 steps=  703 RMS= 0.79936E-03 Markov E=    -402.3213233     t=   111898.4
Qu      28746 E=     -395.5277875681 steps=  632 RMS= 0.68310E-03 Markov E=    -402.3213233     t=   111900.7
Qu      28747 E=     -402.8997238559 steps=  871 RMS= 0.76339E-03 Markov E=    -402.3213233     t=   111904.3
Qu      28748 E=     -396.7923577700 steps=  463 RMS= 0.96892E-03 Markov E=    -402.8997239     t=   111905.8
Qu      28749 E=     2976.4797383634 steps=  798 RMS= 0.95418E-03 Markov E=    -402.8997239     t=   111908.9
Qu      28750 E=     -397.2332599896 steps=  976 RMS= 0.81842E-03 Markov E=    -402.8997239     t=   111913.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      28751 E=     -402.4194344717 steps=  768 RMS= 0.84845E-03 Markov E=    -402.8997239     t=   111916.2
Qu      28752 E=     -402.5027762913 steps=  579 RMS= 0.85939E-03 Markov E=    -402.4194345     t=   111918.3
Qu      28753 E=     -402.5028048822 steps=  758 RMS= 0.89030E-03 Markov E=    -402.5027763     t=   111921.3
Qu      28754 E=     -397.4963867404 steps=  706 RMS= 0.82924E-03 Markov E=    -402.5028049     t=   111924.1
Qu      28755 E=     -398.6043669848 steps=  775 RMS= 0.72449E-03 Markov E=    -402.5028049     t=   111927.2
Qu      28756 E=     -400.7746687800 steps=  873 RMS= 0.75390E-03 Markov E=    -402.5028049     t=   111930.8
Qu      28757 E=     -400.5781765672 steps=  450 RMS= 0.99150E-03 Markov E=    -400.7746688     t=   111932.4
Qu      28758 E=     -402.5027913967 steps=  744 RMS= 0.94799E-03 Markov E=    -400.5781766     t=   111935.9
Qu      28759 E=     -394.6740682230 steps=  936 RMS= 0.95966E-03 Markov E=    -402.5027914     t=   111940.4
Qu      28760 E=     -402.5027898921 steps=  525 RMS= 0.80211E-03 Markov E=    -402.5027914     t=   111942.3
Qu      28761 E=     -387.7714884882 steps=  926 RMS= 0.88502E-03 Markov E=    -402.5027899     t=   111945.7
Qu      28762 E=     -405.4996364311 steps=  560 RMS= 0.97970E-03 Markov E=    -402.5027899     t=   111947.4
Qu      28763 E=     -405.5009093039 steps=  782 RMS= 0.92997E-03 Markov E=    -405.4996364     t=   111950.1
Qu      28764 E=     -395.3743565281 steps=  919 RMS= 0.99448E-03 Markov E=    -405.5009093     t=   111953.3
Qu      28765 E=     -405.4996325179 steps=  432 RMS= 0.95504E-03 Markov E=    -405.5009093     t=   111954.4
Qu      28766 E=     -400.2301548950 steps=  605 RMS= 0.93659E-03 Markov E=    -405.4996325     t=   111956.4
Qu      28767 E=     -405.4988291410 steps=  600 RMS= 0.89044E-03 Markov E=    -405.4996325     t=   111958.2
Qu      28768 E=     -405.4996117393 steps=  411 RMS= 0.88448E-03 Markov E=    -405.4988291     t=   111959.4
Qu      28769 E=     -385.4420662964 steps=  786 RMS= 0.79347E-03 Markov E=    -405.4996117     t=   111962.0
Qu      28770 E=     -403.7994266282 steps=  387 RMS= 0.97758E-03 Markov E=    -405.4996117     t=   111963.5
Qu      28771 E=     -405.4996498725 steps=  454 RMS= 0.60091E-03 Markov E=    -405.4996117     t=   111964.7
WARNING - Quench   28772  did not converge
Qu      28772 E=  1010658.9092868700 steps=10000 RMS=  7.5785     Markov E=    -405.4996499     t=   112006.1
Qu      28773 E=     -385.5523801863 steps= 1087 RMS= 0.83075E-03 Markov E=    -405.4996499     t=   112010.1
Qu      28774 E=     -401.5480466539 steps=  995 RMS= 0.63091E-03 Markov E=    -405.4996499     t=   112013.4
WARNING - Quench   28775  did not converge
Qu      28775 E=  1264807.6805764280 steps=10000 RMS=  6.2582     Markov E=    -405.4996499     t=   112056.0
Qu      28776 E=     -405.4995903951 steps=  516 RMS= 0.97408E-03 Markov E=    -405.4996499     t=   112057.5
Qu      28777 E=     -405.5231555310 steps=  639 RMS= 0.90400E-03 Markov E=    -405.4995904     t=   112059.6
Qu      28778 E=     -398.5590008700 steps=  811 RMS= 0.58686E-03 Markov E=    -405.5231555     t=   112062.4
Qu      28779 E=     3279.9576090973 steps=  921 RMS= 0.82022E-03 Markov E=    -405.5231555     t=   112065.6
Qu      28780 E=     3274.9279733287 steps=  892 RMS= 0.88841E-03 Markov E=    -405.5231555     t=   112068.7
Qu      28781 E=     -402.3926162978 steps= 1093 RMS= 0.89625E-03 Markov E=    -405.5231555     t=   112072.7
Qu      28782 E=     2973.0862335570 steps=  883 RMS= 0.87932E-03 Markov E=    -405.5231555     t=   112075.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28783  did not converge
Qu      28783 E=     -405.6279170554 steps=  982 RMS= 0.10091     Markov E=    -405.5231555     t=   112079.3
Qu      28784 E=     -385.3652953558 steps= 1052 RMS= 0.46598E-03 Markov E=    -405.6279171     t=   112083.2
Qu      28785 E=     -401.1308405442 steps=  663 RMS= 0.96486E-03 Markov E=    -405.6279171     t=   112085.3
Qu      28786 E=     -379.5492270827 steps=  770 RMS= 0.78992E-03 Markov E=    -405.6279171     t=   112087.8
Qu      28787 E=     -406.1500312883 steps=  815 RMS= 0.82796E-03 Markov E=    -405.6279171     t=   112090.5
Qu      28788 E=     -395.9397086230 steps=  753 RMS= 0.85140E-03 Markov E=    -406.1500313     t=   112093.0
Qu      28789 E=     -392.4020497717 steps=  571 RMS= 0.88837E-03 Markov E=    -406.1500313     t=   112094.8
Qu      28790 E=     -406.3342179324 steps=  417 RMS= 0.98669E-03 Markov E=    -406.1500313     t=   112096.0
Qu      28791 E=     -391.8258751200 steps=  725 RMS= 0.64600E-03 Markov E=    -406.3342179     t=   112098.3
Qu      28792 E=     -404.7618688287 steps=  658 RMS= 0.99302E-03 Markov E=    -406.3342179     t=   112100.5
Qu      28793 E=     -391.5451026378 steps=  816 RMS= 0.98074E-03 Markov E=    -406.3342179     t=   112103.2
Qu      28794 E=     -403.7605809906 steps=  460 RMS= 0.87753E-03 Markov E=    -406.3342179     t=   112104.5
Qu      28795 E=     -406.3342555305 steps=  638 RMS= 0.62291E-03 Markov E=    -406.3342179     t=   112106.5
Qu      28796 E=     -405.2134210176 steps=  756 RMS= 0.96678E-03 Markov E=    -406.3342555     t=   112109.0
Qu      28797 E=     -388.4418437110 steps= 1230 RMS= 0.99128E-03 Markov E=    -405.2134210     t=   112113.4
Qu      28798 E=     -387.5375581052 steps=  944 RMS= 0.75145E-03 Markov E=    -405.2134210     t=   112116.5
Qu      28799 E=     -402.9192732931 steps=  473 RMS= 0.87575E-03 Markov E=    -405.2134210     t=   112117.9
Qu      28800 E=     -405.7741544415 steps=  444 RMS= 0.80540E-03 Markov E=    -405.2134210     t=   112119.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      28801 E=     -405.7741299607 steps=  598 RMS= 0.97457E-03 Markov E=    -405.7741544     t=   112121.0
Qu      28802 E=   147688.0868811209 steps= 4350 RMS= 0.87860E-03 Markov E=    -405.7741300     t=   112139.6
Qu      28803 E=     -387.8378988663 steps=  430 RMS= 0.99746E-03 Markov E=    -405.7741300     t=   112140.8
Qu      28804 E=     -394.9690179345 steps=  406 RMS= 0.74432E-03 Markov E=    -405.7741300     t=   112141.9
Qu      28805 E=     -399.0401836329 steps=  494 RMS= 0.79054E-03 Markov E=    -405.7741300     t=   112143.3
Qu      28806 E=     -379.6355103943 steps=  844 RMS= 0.94298E-03 Markov E=    -405.7741300     t=   112146.3
Qu      28807 E=     -386.8562510344 steps=  677 RMS= 0.78101E-03 Markov E=    -405.7741300     t=   112148.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28808  did not converge
Qu      28808 E=     -401.1107967214 steps=  985 RMS= 0.95173E-01 Markov E=    -405.7741300     t=   112152.2
Qu      28809 E=     -400.4916017604 steps=  679 RMS= 0.99376E-03 Markov E=    -405.7741300     t=   112154.4
Qu      28810 E=     -405.5214867211 steps=  385 RMS= 0.82179E-03 Markov E=    -405.7741300     t=   112155.4
Qu      28811 E=     -405.1298310931 steps=  398 RMS= 0.96591E-03 Markov E=    -405.5214867     t=   112156.5
Qu      28812 E=     -404.9012475984 steps=  964 RMS= 0.87673E-03 Markov E=    -405.1298311     t=   112160.0
Qu      28813 E=     -389.0863676988 steps=  942 RMS= 0.83836E-03 Markov E=    -404.9012476     t=   112163.2
Qu      28814 E=     -399.9369621403 steps=  876 RMS= 0.51216E-03 Markov E=    -404.9012476     t=   112166.2
Qu      28815 E=     -385.8807028025 steps=  762 RMS= 0.93447E-03 Markov E=    -404.9012476     t=   112168.8
Qu      28816 E=     -399.5959735976 steps=  473 RMS= 0.96381E-03 Markov E=    -404.9012476     t=   112170.2
Qu      28817 E=   148451.4314680920 steps= 5650 RMS= 0.72305E-03 Markov E=    -404.9012476     t=   112194.0
Qu      28818 E=     -383.0617969183 steps=  740 RMS= 0.99579E-03 Markov E=    -404.9012476     t=   112196.5
Qu      28819 E=     -389.6729509976 steps=  511 RMS= 0.97360E-03 Markov E=    -404.9012476     t=   112198.1
Qu      28820 E=     -389.3844208358 steps=  478 RMS= 0.77591E-03 Markov E=    -404.9012476     t=   112199.4
Qu      28821 E=     -403.8095068954 steps=  358 RMS= 0.95531E-03 Markov E=    -404.9012476     t=   112200.4
Qu      28822 E=     -398.0427944912 steps=  655 RMS= 0.67064E-03 Markov E=    -404.9012476     t=   112202.5
Qu      28823 E=     -398.7436367833 steps=  493 RMS= 0.88267E-03 Markov E=    -404.9012476     t=   112204.0
Qu      28824 E=     -396.4304974166 steps=  787 RMS= 0.85997E-03 Markov E=    -404.9012476     t=   112206.7
Qu      28825 E=     -395.4272798362 steps= 1153 RMS= 0.99414E-03 Markov E=    -404.9012476     t=   112210.8
Qu      28826 E=     -401.8787584304 steps=  403 RMS= 0.98892E-03 Markov E=    -404.9012476     t=   112211.9
Qu      28827 E=     -402.2933842725 steps=  621 RMS= 0.92098E-03 Markov E=    -404.9012476     t=   112213.9
Qu      28828 E=     -397.3778618478 steps=  810 RMS= 0.76276E-03 Markov E=    -404.9012476     t=   112216.7
Qu      28829 E=     -383.0729924416 steps=  764 RMS= 0.90467E-03 Markov E=    -404.9012476     t=   112219.2
Qu      28830 E=     -381.2649988580 steps=  774 RMS= 0.97661E-03 Markov E=    -404.9012476     t=   112221.6
Qu      28831 E=     -385.3503345661 steps=  727 RMS= 0.90869E-03 Markov E=    -404.9012476     t=   112224.0
Qu      28832 E=     -385.3743827262 steps=  702 RMS= 0.97752E-03 Markov E=    -404.9012476     t=   112226.3
Qu      28833 E=     -398.2077865029 steps=  923 RMS= 0.86908E-03 Markov E=    -404.9012476     t=   112229.6
Qu      28834 E=   147685.7975084840 steps= 4330 RMS= 0.97726E-03 Markov E=    -404.9012476     t=   112247.9
Qu      28835 E=     -399.0764667692 steps=  897 RMS= 0.50035E-03 Markov E=    -404.9012476     t=   112251.1
Qu      28836 E=     -389.1760379257 steps=  695 RMS= 0.94710E-03 Markov E=    -404.9012476     t=   112253.2
Qu      28837 E=     -395.3368144618 steps=  590 RMS= 0.81790E-03 Markov E=    -404.9012476     t=   112255.1
Qu      28838 E=     -401.7131660137 steps=  897 RMS= 0.85291E-03 Markov E=    -404.9012476     t=   112258.2
Qu      28839 E=     -397.6937663751 steps=  756 RMS= 0.67777E-03 Markov E=    -404.9012476     t=   112260.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28840  did not converge
Qu      28840 E=   605421.2698259943 steps= 7034 RMS= 0.20882E-01 Markov E=    -404.9012476     t=   112292.0
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      28841 E=     -401.1405523852 steps=  516 RMS= 0.96098E-03 Markov E=    -404.9012476     t=   112293.6
Qu      28842 E=     -396.7269531684 steps=  753 RMS= 0.91928E-03 Markov E=    -404.9012476     t=   112296.2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28843  did not converge
Qu      28843 E=   150751.3243598574 steps= 4028 RMS= 0.13237E-02 Markov E=    -404.9012476     t=   112313.2
Qu      28844 E=     -393.3431592993 steps=  885 RMS= 0.81663E-03 Markov E=    -404.9012476     t=   112316.4
Qu      28845 E=     -402.8516928763 steps= 1156 RMS= 0.90713E-03 Markov E=    -404.9012476     t=   112320.6
Qu      28846 E=     -397.4075434755 steps= 1176 RMS= 0.70738E-03 Markov E=    -404.9012476     t=   112324.8
Qu      28847 E=     3270.9623393110 steps= 1212 RMS= 0.94481E-03 Markov E=    -404.9012476     t=   112329.3
Qu      28848 E=     -399.2413441452 steps=  477 RMS= 0.96533E-03 Markov E=    -404.9012476     t=   112330.7
Qu      28849 E=     -382.0171170421 steps=  488 RMS= 0.84372E-03 Markov E=    -404.9012476     t=   112332.0
Qu      28850 E=     -404.9045377106 steps=  296 RMS= 0.96431E-03 Markov E=    -404.9012476     t=   112332.8
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      28851 E=     -400.6774363291 steps=  607 RMS= 0.82929E-03 Markov E=    -404.9045377     t=   112334.7
Qu      28852 E=     -396.4735407703 steps=  724 RMS= 0.83717E-03 Markov E=    -404.9045377     t=   112337.0
Qu      28853 E=     -389.9993873918 steps=  746 RMS= 0.93812E-03 Markov E=    -404.9045377     t=   112339.5
Qu      28854 E=     -404.9046118974 steps=  414 RMS= 0.89243E-03 Markov E=    -404.9045377     t=   112340.7
Qu      28855 E=     -393.2474880250 steps=  875 RMS= 0.94674E-03 Markov E=    -404.9046119     t=   112343.8
Qu      28856 E=     -402.4063854491 steps=  976 RMS= 0.59503E-03 Markov E=    -404.9046119     t=   112347.3
Qu      28857 E=     -404.2965697763 steps=  433 RMS= 0.97058E-03 Markov E=    -404.9046119     t=   112348.5
Qu      28858 E=     -401.9310677933 steps=  972 RMS= 0.92131E-03 Markov E=    -404.2965698     t=   112351.9
Qu      28859 E=     -395.3153395747 steps=  578 RMS= 0.76287E-03 Markov E=    -404.2965698     t=   112353.8
Qu      28860 E=     -404.4832255767 steps=  519 RMS= 0.89043E-03 Markov E=    -404.2965698     t=   112355.4
Qu      28861 E=     -401.2181617888 steps=  901 RMS= 0.92796E-03 Markov E=    -404.4832256     t=   112358.5
Qu      28862 E=     -404.4832091766 steps=  430 RMS= 0.97469E-03 Markov E=    -404.4832256     t=   112359.7
Qu      28863 E=     -401.4548747502 steps=  642 RMS= 0.96728E-03 Markov E=    -404.4832092     t=   112361.7
Qu      28864 E=     -400.0095504031 steps=  499 RMS= 0.95163E-03 Markov E=    -404.4832092     t=   112363.2
Qu      28865 E=     -401.7934331976 steps=  521 RMS= 0.97285E-03 Markov E=    -404.4832092     t=   112364.8
Qu      28866 E=     -387.8814741052 steps=  748 RMS= 0.92800E-03 Markov E=    -404.4832092     t=   112367.2
Qu      28867 E=     -395.0557147177 steps=  902 RMS= 0.95296E-03 Markov E=    -404.4832092     t=   112370.2
Qu      28868 E=     -405.0407954027 steps=  731 RMS= 0.74506E-03 Markov E=    -404.4832092     t=   112372.7
Qu      28869 E=     -388.3434977137 steps= 1303 RMS= 0.94684E-03 Markov E=    -405.0407954     t=   112377.7
Qu      28870 E=     2970.8372906711 steps=  997 RMS= 0.73742E-03 Markov E=    -405.0407954     t=   112381.2
Qu      28871 E=     -399.8665491220 steps=  418 RMS= 0.97667E-03 Markov E=    -405.0407954     t=   112382.4
Qu      28872 E=     -400.5435672741 steps=  466 RMS= 0.81656E-03 Markov E=    -405.0407954     t=   112383.7
Qu      28873 E=     -405.0325172854 steps=  477 RMS= 0.93616E-03 Markov E=    -405.0407954     t=   112385.2
Qu      28874 E=     2081.2645586707 steps=  500 RMS= 0.87673E-03 Markov E=    -405.0325173     t=   112386.7
Qu      28875 E=     -401.5970624601 steps=  735 RMS= 0.79781E-03 Markov E=    -405.0325173     t=   112389.2
Qu      28876 E=     -405.0325077621 steps=  416 RMS= 0.83410E-03 Markov E=    -405.0325173     t=   112390.4
Qu      28877 E=     -404.8629158386 steps=  402 RMS= 0.91560E-03 Markov E=    -405.0325078     t=   112391.5
Qu      28878 E=     -405.4752740910 steps=  750 RMS= 0.78867E-03 Markov E=    -404.8629158     t=   112394.1
Qu      28879 E=     -403.0604008481 steps=  883 RMS= 0.52872E-03 Markov E=    -405.4752741     t=   112397.3
Qu      28880 E=     -403.0604071835 steps=  616 RMS= 0.74455E-03 Markov E=    -403.0604008     t=   112399.2
Qu      28881 E=     -403.0604491461 steps=  556 RMS= 0.84116E-03 Markov E=    -403.0604072     t=   112400.9
Qu      28882 E=     -380.5645756133 steps=  802 RMS= 0.99877E-03 Markov E=    -403.0604491     t=   112403.7
Qu      28883 E=     -398.7822319961 steps=  806 RMS= 0.94520E-03 Markov E=    -403.0604491     t=   112406.4
Qu      28884 E=     -383.2254706470 steps=  787 RMS= 0.89347E-03 Markov E=    -403.0604491     t=   112408.8
Qu      28885 E=     -401.8841711000 steps= 1325 RMS= 0.98283E-03 Markov E=    -403.0604491     t=   112413.6
Qu      28886 E=     -400.8868547449 steps=  453 RMS= 0.95718E-03 Markov E=    -403.0604491     t=   112414.9
Qu      28887 E=     -405.9966195271 steps=  832 RMS= 0.86159E-03 Markov E=    -400.8868547     t=   112417.7
Qu      28888 E=     -405.6912265004 steps=  413 RMS= 0.96214E-03 Markov E=    -405.9966195     t=   112418.8
Qu      28889 E=     -398.2620686461 steps=  765 RMS= 0.76084E-03 Markov E=    -405.6912265     t=   112421.4
Qu      28890 E=   145930.8460797937 steps= 4881 RMS= 0.95533E-03 Markov E=    -405.6912265     t=   112442.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28891  did not converge
Qu      28891 E=     -404.8873643330 steps=  996 RMS= 0.69060E-01 Markov E=    -405.6912265     t=   112445.8
Qu      28892 E=     -404.9117756829 steps=  569 RMS= 0.85705E-03 Markov E=    -404.8873643     t=   112447.6
Qu      28893 E=     -388.7880732916 steps=  644 RMS= 0.77556E-03 Markov E=    -404.9117757     t=   112449.6
Qu      28894 E=     -401.2410406359 steps=  645 RMS= 0.83498E-03 Markov E=    -404.9117757     t=   112451.7
Qu      28895 E=     -398.9121132318 steps=  495 RMS= 0.97267E-03 Markov E=    -404.9117757     t=   112453.2
Qu      28896 E=     -372.1771267304 steps=  848 RMS= 0.98742E-03 Markov E=    -404.9117757     t=   112456.1
Qu      28897 E=     -404.9117461663 steps=  759 RMS= 0.77745E-03 Markov E=    -404.9117757     t=   112458.7
Qu      28898 E=     -404.9116212127 steps=  652 RMS= 0.99099E-03 Markov E=    -404.9117462     t=   112460.9
Qu      28899 E=     -402.3566568261 steps=  612 RMS= 0.96039E-03 Markov E=    -404.9116212     t=   112462.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28900  did not converge
Qu      28900 E=  1014879.1585934930 steps= 9936 RMS= 0.18779E-01 Markov E=    -402.3566568     t=   112507.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      28901 E=     -403.2295009838 steps=  650 RMS= 0.94715E-03 Markov E=    -402.3566568     t=   112509.3
Qu      28902 E=     -403.3371084856 steps=  750 RMS= 0.84265E-03 Markov E=    -403.2295010     t=   112511.8
Qu      28903 E=     -403.2293111646 steps=  656 RMS= 0.93747E-03 Markov E=    -403.3371085     t=   112513.9
Qu      28904 E=     -391.4625444876 steps=  677 RMS= 0.99399E-03 Markov E=    -403.2293112     t=   112516.0
Qu      28905 E=     -403.2293935068 steps=  834 RMS= 0.76204E-03 Markov E=    -403.2293112     t=   112518.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28906  did not converge
Qu      28906 E=   403704.2242912837 steps= 8677 RMS= 0.32997E-02 Markov E=    -403.2293935     t=   112556.7
Qu      28907 E=     -391.1521488269 steps=  721 RMS= 0.91621E-03 Markov E=    -403.2293935     t=   112559.1
Qu      28908 E=     -403.2294916023 steps=  550 RMS= 0.55147E-03 Markov E=    -403.2293935     t=   112560.8
Qu      28909 E=     -402.7789466130 steps=  615 RMS= 0.94772E-03 Markov E=    -403.2294916     t=   112562.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28910  did not converge
Qu      28910 E=   415946.1210238769 steps= 7118 RMS= 0.19311E-02 Markov E=    -402.7789466     t=   112592.8
Qu      28911 E=     -383.3906616336 steps=  938 RMS= 0.97437E-03 Markov E=    -402.7789466     t=   112596.1
Qu      28912 E=     -402.7788105622 steps=  539 RMS= 0.88689E-03 Markov E=    -402.7789466     t=   112597.7
Qu      28913 E=     -402.8140261287 steps=  736 RMS= 0.85185E-03 Markov E=    -402.7788106     t=   112600.2
WARNING - Quench   28914  did not converge
Qu      28914 E=   969215.7277646735 steps=10000 RMS= 0.32405     Markov E=    -402.8140261     t=   112639.6
Qu      28915 E=     -384.5628556968 steps= 1190 RMS= 0.65575E-03 Markov E=    -402.8140261     t=   112643.6
Qu      28916 E=     -401.0021902705 steps=  823 RMS= 0.91145E-03 Markov E=    -402.8140261     t=   112646.4
Qu      28917 E=     -402.7789544866 steps=  480 RMS= 0.98420E-03 Markov E=    -402.8140261     t=   112647.7
Qu      28918 E=     -400.2721343901 steps=  486 RMS= 0.94874E-03 Markov E=    -402.7789545     t=   112649.2
Qu      28919 E=     -402.7873277134 steps=  596 RMS= 0.96159E-03 Markov E=    -402.7789545     t=   112651.0
Qu      28920 E=     -392.7703824142 steps=  811 RMS= 0.87452E-03 Markov E=    -402.7873277     t=   112653.8
Qu      28921 E=     -398.7794639921 steps=  637 RMS= 0.92110E-03 Markov E=    -402.7873277     t=   112655.9
Qu      28922 E=     -400.0558328488 steps=  784 RMS= 0.66367E-03 Markov E=    -402.7873277     t=   112658.6
Qu      28923 E=     -402.7789090375 steps=  532 RMS= 0.84726E-03 Markov E=    -402.7873277     t=   112660.2
Qu      28924 E=     -398.7182924176 steps=  861 RMS= 0.66475E-03 Markov E=    -402.7789090     t=   112663.2
Qu      28925 E=     -402.7789650588 steps=  580 RMS= 0.97755E-03 Markov E=    -402.7789090     t=   112665.1
Qu      28926 E=     -402.2169334095 steps=  625 RMS= 0.92304E-03 Markov E=    -402.7789651     t=   112667.0
Qu      28927 E=     -394.5445158181 steps=  682 RMS= 0.97836E-03 Markov E=    -402.2169334     t=   112669.2
Qu      28928 E=     -400.1676695749 steps=  859 RMS= 0.90298E-03 Markov E=    -402.2169334     t=   112672.3
Qu      28929 E=     -380.1155553602 steps=  709 RMS= 0.89531E-03 Markov E=    -402.2169334     t=   112674.6
Qu      28930 E=     -402.3140147673 steps=  856 RMS= 0.99841E-03 Markov E=    -402.2169334     t=   112677.6
Qu      28931 E=     -402.2677293443 steps=  852 RMS= 0.81711E-03 Markov E=    -402.3140148     t=   112680.5
Qu      28932 E=     -402.2116970290 steps=  784 RMS= 0.99696E-03 Markov E=    -402.2677293     t=   112683.2
Qu      28933 E=     -402.2418705230 steps=  801 RMS= 0.87263E-03 Markov E=    -402.2116970     t=   112685.9
Qu      28934 E=     -400.2484387148 steps=  840 RMS= 0.97758E-03 Markov E=    -402.2418705     t=   112688.9
Qu      28935 E=     -402.6676871824 steps=  672 RMS= 0.76668E-03 Markov E=    -400.2484387     t=   112691.1
WARNING - Quench   28936  did not converge
Qu      28936 E=  1458363.0829908510 steps=10000 RMS=  5.3101     Markov E=    -402.6676872     t=   112735.0
Qu      28937 E=     -396.7618508839 steps=  504 RMS= 0.90723E-03 Markov E=    -402.6676872     t=   112736.5
Qu      28938 E=     -397.6057371616 steps=  841 RMS= 0.85068E-03 Markov E=    -402.6676872     t=   112739.2
Qu      28939 E=     -382.7750850527 steps=  953 RMS= 0.81268E-03 Markov E=    -402.6676872     t=   112742.5
Qu      28940 E=     -381.1105236027 steps=  885 RMS= 0.58280E-03 Markov E=    -402.6676872     t=   112745.6
Qu      28941 E=     -402.5910781243 steps=  783 RMS= 0.72022E-03 Markov E=    -402.6676872     t=   112748.5
Qu      28942 E=     -401.0135042127 steps=  673 RMS= 0.79862E-03 Markov E=    -402.5910781     t=   112750.7
Qu      28943 E=     -397.2289340234 steps=  764 RMS= 0.92370E-03 Markov E=    -401.0135042     t=   112753.2
Qu      28944 E=     -385.5848972930 steps= 1070 RMS= 0.91731E-03 Markov E=    -401.0135042     t=   112756.9
Qu      28945 E=     -401.0135052564 steps=  694 RMS= 0.43697E-03 Markov E=    -401.0135042     t=   112759.2
Qu      28946 E=     -398.1496624569 steps=  846 RMS= 0.79613E-03 Markov E=    -401.0135053     t=   112762.0
Qu      28947 E=     -401.0134683868 steps=  785 RMS= 0.99374E-03 Markov E=    -401.0135053     t=   112764.7
Qu      28948 E=     -377.8245127547 steps= 1161 RMS= 0.77024E-03 Markov E=    -401.0134684     t=   112769.0
Qu      28949 E=     -397.4812675958 steps=  761 RMS= 0.89925E-03 Markov E=    -401.0134684     t=   112771.6
Qu      28950 E=     -400.9172409825 steps=  764 RMS= 0.93729E-03 Markov E=    -401.0134684     t=   112774.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      28951 E=     -401.8590195087 steps=  492 RMS= 0.64783E-03 Markov E=    -400.9172410     t=   112775.5
Qu      28952 E=     -399.9813278322 steps=  620 RMS= 0.69008E-03 Markov E=    -401.8590195     t=   112777.5
Qu      28953 E=     -399.9933607120 steps=  698 RMS= 0.97230E-03 Markov E=    -401.8590195     t=   112779.9
Qu      28954 E=     -403.5102432318 steps=  519 RMS= 0.87749E-03 Markov E=    -401.8590195     t=   112781.5
Qu      28955 E=     -403.5102056780 steps=  351 RMS= 0.88081E-03 Markov E=    -403.5102432     t=   112782.4
Qu      28956 E=     4461.9047705108 steps=  878 RMS= 0.99941E-03 Markov E=    -403.5102057     t=   112785.3
Qu      28957 E=     -392.9969417887 steps=  670 RMS= 0.85352E-03 Markov E=    -403.5102057     t=   112787.4
WARNING - Quench   28958  did not converge
Qu      28958 E=  1069283.5345212360 steps=10000 RMS= 0.34663     Markov E=    -403.5102057     t=   112831.2
Qu      28959 E=     -392.6564350293 steps=  757 RMS= 0.90454E-03 Markov E=    -403.5102057     t=   112833.5
Qu      28960 E=     -403.7993086551 steps=  500 RMS= 0.95399E-03 Markov E=    -403.5102057     t=   112835.0
Qu      28961 E=     -402.7808272954 steps=  316 RMS= 0.99455E-03 Markov E=    -403.7993087     t=   112835.8
Qu      28962 E=     3327.0771287604 steps=  661 RMS= 0.91159E-03 Markov E=    -402.7808273     t=   112837.8
Qu      28963 E=     -390.2403398668 steps=  525 RMS= 0.89991E-03 Markov E=    -402.7808273     t=   112839.4
Qu      28964 E=     -402.2764858550 steps=  417 RMS= 0.96549E-03 Markov E=    -402.7808273     t=   112840.5
Qu      28965 E=     -390.7834282126 steps=  675 RMS= 0.85545E-03 Markov E=    -402.7808273     t=   112842.7
Qu      28966 E=     -395.0022930774 steps=  654 RMS= 0.95881E-03 Markov E=    -402.7808273     t=   112844.8
Qu      28967 E=     3273.4246159885 steps=  735 RMS= 0.96565E-03 Markov E=    -402.7808273     t=   112847.2
Qu      28968 E=     -401.3379724641 steps=  656 RMS= 0.99831E-03 Markov E=    -402.7808273     t=   112849.4
Qu      28969 E=     -393.6085520798 steps=  785 RMS= 0.80885E-03 Markov E=    -401.3379725     t=   112852.1
Qu      28970 E=     -390.7604486924 steps= 1088 RMS= 0.93549E-03 Markov E=    -401.3379725     t=   112856.1
Qu      28971 E=     1597.8697011382 steps=  965 RMS= 0.51431E-03 Markov E=    -401.3379725     t=   112859.7
Qu      28972 E=     -401.9184992877 steps=  775 RMS= 0.90246E-03 Markov E=    -401.3379725     t=   112862.4
Qu      28973 E=     -401.9914990223 steps=  488 RMS= 0.87840E-03 Markov E=    -401.9184993     t=   112863.8
Qu      28974 E=     -381.5211961670 steps= 1367 RMS= 0.91401E-03 Markov E=    -401.9914990     t=   112868.4
Qu      28975 E=     -393.1144760362 steps=  903 RMS= 0.88764E-03 Markov E=    -401.9914990     t=   112871.6
Qu      28976 E=     -401.9999820198 steps=  594 RMS= 0.97177E-03 Markov E=    -401.9914990     t=   112873.5
Qu      28977 E=     -389.0420612778 steps=  492 RMS= 0.93719E-03 Markov E=    -401.9999820     t=   112874.9
Qu      28978 E=     -397.6688834176 steps=  948 RMS= 0.94233E-03 Markov E=    -401.9999820     t=   112878.3
Qu      28979 E=     -402.1406733797 steps=  478 RMS= 0.95986E-03 Markov E=    -401.9999820     t=   112879.7
Qu      28980 E=     -393.1454775892 steps=  686 RMS= 0.99539E-03 Markov E=    -402.1406734     t=   112881.9
Qu      28981 E=     -396.2987112216 steps=  748 RMS= 0.94692E-03 Markov E=    -402.1406734     t=   112884.4
Qu      28982 E=     -401.9999841997 steps=  557 RMS= 0.87633E-03 Markov E=    -402.1406734     t=   112886.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28983  did not converge
Qu      28983 E=     4594.9986940335 steps=  184 RMS=  14112.     Markov E=    -401.9999842     t=   112887.3
TRP   4 in SEG  1 has failed the amide bond check with angle-8.641 IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu      28984 E=     -395.5136821696 steps=  725 RMS= 0.73769E-03 Markov E=    -401.9999842     t=   112889.7
Qu      28985 E=     -393.2840277912 steps=  915 RMS= 0.98095E-03 Markov E=    -401.9999842     t=   112892.9
Qu      28986 E=     3281.6625851401 steps=  818 RMS= 0.89241E-03 Markov E=    -401.9999842     t=   112895.8
Qu      28987 E=     -401.9999498699 steps=  505 RMS= 0.95455E-03 Markov E=    -401.9999842     t=   112897.3
Qu      28988 E=   147655.4463166422 steps= 4478 RMS= 0.81585E-03 Markov E=    -401.9999499     t=   112916.6
Qu      28989 E=     -401.9999619612 steps=  439 RMS= 0.84945E-03 Markov E=    -401.9999499     t=   112917.8
Qu      28990 E=     -399.8991751595 steps=  635 RMS= 0.99847E-03 Markov E=    -401.9999620     t=   112919.8
Qu      28991 E=     2965.2906743592 steps=  737 RMS= 0.82651E-03 Markov E=    -401.9999620     t=   112922.3
Qu      28992 E=     -395.9709064801 steps=  868 RMS= 0.96888E-03 Markov E=    -401.9999620     t=   112925.3
Qu      28993 E=     -396.5073932631 steps=  385 RMS= 0.70350E-03 Markov E=    -401.9999620     t=   112926.3
Qu      28994 E=     -397.1035695605 steps=  647 RMS= 0.98242E-03 Markov E=    -401.9999620     t=   112928.4
Qu      28995 E=     2098.1847276354 steps=  652 RMS= 0.78262E-03 Markov E=    -401.9999620     t=   112930.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28996  did not converge
Qu      28996 E=   401927.6073123040 steps= 7168 RMS= 0.60293E-02 Markov E=    -401.9999620     t=   112962.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   28997  did not converge
Qu      28997 E=     3288.5477662464 steps=  986 RMS= 0.14564E-01 Markov E=    -401.9999620     t=   112966.3
Qu      28998 E=     -380.0276384562 steps=  744 RMS= 0.99145E-03 Markov E=    -401.9999620     t=   112968.9
Qu      28999 E=     2795.5759412971 steps=  841 RMS= 0.66471E-03 Markov E=    -401.9999620     t=   112971.8
Qu      29000 E=     -391.0476747020 steps=  885 RMS= 0.94235E-03 Markov E=    -401.9999620     t=   112974.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29001  did not converge
Qu      29001 E=   558273.9242454348 steps= 9253 RMS= 0.25136E-01 Markov E=    -401.9999620     t=   113016.3
Qu      29002 E=     -397.0077203245 steps=  875 RMS= 0.85272E-03 Markov E=    -401.9999620     t=   113019.3
Qu      29003 E=   147261.3964581144 steps= 4285 RMS= 0.97469E-03 Markov E=    -401.9999620     t=   113037.6
Qu      29004 E=     -400.3839487265 steps=  728 RMS= 0.94564E-03 Markov E=    -401.9999620     t=   113040.1
Qu      29005 E=     -401.9999499800 steps=  455 RMS= 0.86805E-03 Markov E=    -400.3839487     t=   113041.4
Qu      29006 E=     -401.9999735120 steps=  473 RMS= 0.80707E-03 Markov E=    -401.9999500     t=   113042.8
Qu      29007 E=     -399.7938319852 steps=  744 RMS= 0.67431E-03 Markov E=    -401.9999735     t=   113045.3
Qu      29008 E=     -401.9999374209 steps=  393 RMS= 0.89389E-03 Markov E=    -401.9999735     t=   113046.4
Qu      29009 E=     -384.7224216671 steps=  642 RMS= 0.87954E-03 Markov E=    -401.9999374     t=   113048.4
Qu      29010 E=     -398.1604692994 steps=  484 RMS= 0.97369E-03 Markov E=    -401.9999374     t=   113049.8
Qu      29011 E=     -386.7317234841 steps=  926 RMS= 0.66471E-03 Markov E=    -401.9999374     t=   113053.0
Qu      29012 E=     -398.2444935185 steps=  856 RMS= 0.77531E-03 Markov E=    -401.9999374     t=   113056.0
Qu      29013 E=     3315.7477684739 steps=  922 RMS= 0.87344E-03 Markov E=    -401.9999374     t=   113059.3
Qu      29014 E=     -401.5398613734 steps=  390 RMS= 0.97265E-03 Markov E=    -401.9999374     t=   113060.4
Qu      29015 E=   392490.6022308833 steps= 9758 RMS= 0.89118E-03 Markov E=    -401.9999374     t=   113102.9
Qu      29016 E=     -402.0218894553 steps=  716 RMS= 0.91557E-03 Markov E=    -401.9999374     t=   113105.3
Qu      29017 E=     -398.7714899595 steps=  621 RMS= 0.93142E-03 Markov E=    -402.0218895     t=   113107.3
Qu      29018 E=     -397.6444409557 steps=  706 RMS= 0.74691E-03 Markov E=    -398.7714900     t=   113109.7
Qu      29019 E=     -394.6214385639 steps=  614 RMS= 0.88208E-03 Markov E=    -398.7714900     t=   113111.6
Qu      29020 E=     -396.7889964300 steps=  634 RMS= 0.73693E-03 Markov E=    -398.7714900     t=   113113.6
Qu      29021 E=     -398.0204486360 steps=  651 RMS= 0.82323E-03 Markov E=    -396.7889964     t=   113115.7
Qu      29022 E=     -380.9767780387 steps=  714 RMS= 0.99080E-03 Markov E=    -398.0204486     t=   113117.9
Qu      29023 E=     -399.1525599780 steps=  988 RMS= 0.63145E-03 Markov E=    -398.0204486     t=   113121.4
Qu      29024 E=     -399.2454332822 steps=  775 RMS= 0.98216E-03 Markov E=    -399.1525600     t=   113123.9
Qu      29025 E=     -397.6708836616 steps= 1230 RMS= 0.95358E-03 Markov E=    -399.2454333     t=   113128.3
Qu      29026 E=     -396.0217353063 steps=  848 RMS= 0.79373E-03 Markov E=    -397.6708837     t=   113131.3
WARNING - Quench   29027  did not converge
Qu      29027 E=  1059357.4167591070 steps=10000 RMS= 0.30897E-01 Markov E=    -397.6708837     t=   113174.1
Qu      29028 E=     -386.9867958071 steps=  714 RMS= 0.81773E-03 Markov E=    -397.6708837     t=   113176.3
Qu      29029 E=     -397.2008562096 steps=  477 RMS= 0.88435E-03 Markov E=    -397.6708837     t=   113177.7
Qu      29030 E=     -392.6935898527 steps=  818 RMS= 0.99957E-03 Markov E=    -397.2008562     t=   113180.6
Qu      29031 E=     -384.5795277340 steps= 1064 RMS= 0.84760E-03 Markov E=    -397.2008562     t=   113184.5
Qu      29032 E=     -394.1459071106 steps=  722 RMS= 0.81902E-03 Markov E=    -397.2008562     t=   113186.9
Qu      29033 E=     -390.9543281783 steps=  755 RMS= 0.82426E-03 Markov E=    -394.1459071     t=   113189.5
Qu      29034 E=     -394.6320116842 steps=  814 RMS= 0.63453E-03 Markov E=    -394.1459071     t=   113192.4
Qu      29035 E=     -396.5790036126 steps=  452 RMS= 0.96789E-03 Markov E=    -394.6320117     t=   113193.7
Qu      29036 E=     -396.3262654356 steps=  639 RMS= 0.99644E-03 Markov E=    -396.5790036     t=   113195.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29037  did not converge
Qu      29037 E=   974704.4388269424 steps= 9916 RMS= 0.79574E-02 Markov E=    -396.3262654     t=   113237.0
Qu      29038 E=     -395.8118686137 steps=  564 RMS= 0.96062E-03 Markov E=    -396.3262654     t=   113238.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29039  did not converge
Qu      29039 E=     -373.1955998412 steps=  989 RMS= 0.76683E-02 Markov E=    -395.8118686     t=   113242.4
Qu      29040 E=     -382.4006178291 steps=  783 RMS= 0.76548E-03 Markov E=    -395.8118686     t=   113244.9
Qu      29041 E=     -380.6010080154 steps=  815 RMS= 0.97496E-03 Markov E=    -395.8118686     t=   113247.4
Qu      29042 E=     -396.5497246734 steps=  889 RMS= 0.72269E-03 Markov E=    -395.8118686     t=   113250.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29043  did not converge
Qu      29043 E=     -390.8023705985 steps=  992 RMS= 0.84549E+08 Markov E=    -396.5497247     t=   113253.9
Qu      29044 E=     -396.3258972884 steps=  567 RMS= 0.89138E-03 Markov E=    -396.5497247     t=   113255.6
Qu      29045 E=     -396.4063358394 steps= 1014 RMS= 0.85169E-03 Markov E=    -396.3258973     t=   113259.2
Qu      29046 E=     -396.6427828626 steps=  618 RMS= 0.90107E-03 Markov E=    -396.4063358     t=   113261.1
Qu      29047 E=     -394.5667383369 steps=  571 RMS= 0.92752E-03 Markov E=    -396.6427829     t=   113262.9
Qu      29048 E=     -395.9700270038 steps=  818 RMS= 0.80257E-03 Markov E=    -396.6427829     t=   113265.6
Qu      29049 E=     -394.2967814104 steps=  650 RMS= 0.87944E-03 Markov E=    -396.6427829     t=   113267.7
Qu      29050 E=     -397.6690812343 steps=  784 RMS= 0.98699E-03 Markov E=    -394.2967814     t=   113270.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      29051 E=     -396.9017406436 steps=  638 RMS= 0.83061E-03 Markov E=    -397.6690812     t=   113272.4
Qu      29052 E=     -395.4331393124 steps=  901 RMS= 0.96814E-03 Markov E=    -396.9017406     t=   113275.3
Qu      29053 E=     -398.1562898916 steps=  717 RMS= 0.80007E-03 Markov E=    -396.9017406     t=   113277.8
Qu      29054 E=     -397.6728638686 steps=  681 RMS= 0.60730E-03 Markov E=    -398.1562899     t=   113280.0
Qu      29055 E=     -394.5639688748 steps=  837 RMS= 0.75807E-03 Markov E=    -398.1562899     t=   113283.1
Qu      29056 E=     -381.7225308286 steps=  766 RMS= 0.62781E-03 Markov E=    -398.1562899     t=   113285.6
Qu      29057 E=     -394.9547468160 steps= 1033 RMS= 0.96776E-03 Markov E=    -398.1562899     t=   113289.4
Qu      29058 E=     -395.7332973469 steps=  560 RMS= 0.86989E-03 Markov E=    -398.1562899     t=   113291.1
Qu      29059 E=     -383.8021457419 steps=  448 RMS= 0.88448E-03 Markov E=    -398.1562899     t=   113292.4
Qu      29060 E=     -393.5049836576 steps=  524 RMS= 0.92551E-03 Markov E=    -398.1562899     t=   113293.9
Qu      29061 E=     -381.0056700270 steps=  868 RMS= 0.96495E-03 Markov E=    -398.1562899     t=   113297.0
Qu      29062 E=     -383.9321310934 steps=  803 RMS= 0.90518E-03 Markov E=    -398.1562899     t=   113299.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29063  did not converge
Qu      29063 E=   555593.6812745209 steps= 7780 RMS= 0.40223E-02 Markov E=    -398.1562899     t=   113334.1
Qu      29064 E=     -396.7766446119 steps=  847 RMS= 0.95779E-03 Markov E=    -398.1562899     t=   113337.0
Qu      29065 E=     -398.1254941982 steps=  500 RMS= 0.76804E-03 Markov E=    -398.1562899     t=   113338.5
Qu      29066 E=     -383.4710235704 steps=  872 RMS= 0.88216E-03 Markov E=    -398.1254942     t=   113341.5
Qu      29067 E=     -395.0590947883 steps=  939 RMS= 0.97093E-03 Markov E=    -398.1254942     t=   113344.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29068  did not converge
Qu      29068 E=   405903.2780930402 steps= 7683 RMS= 0.52821E-02 Markov E=    -395.0590948     t=   113378.0
Qu      29069 E=     2101.0796961901 steps=  787 RMS= 0.91190E-03 Markov E=    -395.0590948     t=   113380.8
Qu      29070 E=     -385.0003878548 steps=  886 RMS= 0.95776E-03 Markov E=    -395.0590948     t=   113383.8
Qu      29071 E=     -387.9002893615 steps=  861 RMS= 0.42552E-03 Markov E=    -395.0590948     t=   113386.7
Qu      29072 E=     -397.3276380549 steps=  452 RMS= 0.98540E-03 Markov E=    -395.0590948     t=   113387.9
Qu      29073 E=     -390.5994507734 steps=  710 RMS= 0.73547E-03 Markov E=    -397.3276381     t=   113390.3
Qu      29074 E=     -393.4333780126 steps=  713 RMS= 0.67906E-03 Markov E=    -397.3276381     t=   113392.6
Qu      29075 E=     2091.8130922991 steps=  565 RMS= 0.84438E-03 Markov E=    -397.3276381     t=   113394.4
Qu      29076 E=     -387.0258084704 steps=  643 RMS= 0.76304E-03 Markov E=    -397.3276381     t=   113396.5
Qu      29077 E=     -397.2064126787 steps=  906 RMS= 0.89779E-03 Markov E=    -397.3276381     t=   113399.6
Qu      29078 E=     -397.6685374708 steps=  895 RMS= 0.78370E-03 Markov E=    -397.2064127     t=   113402.7
Qu      29079 E=     -379.7442008853 steps=  864 RMS= 0.87526E-03 Markov E=    -397.6685375     t=   113405.4
Qu      29080 E=     -393.1822284292 steps=  792 RMS= 0.99916E-03 Markov E=    -397.6685375     t=   113408.1
Qu      29081 E=     -390.6891154178 steps=  644 RMS= 0.88734E-03 Markov E=    -397.6685375     t=   113410.1
Qu      29082 E=     -397.6667671046 steps=  892 RMS= 0.91485E-03 Markov E=    -397.6685375     t=   113413.2
Qu      29083 E=     -397.6685641060 steps=  630 RMS= 0.97385E-03 Markov E=    -397.6667671     t=   113415.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29084  did not converge
Qu      29084 E=     -391.2300999709 steps=  997 RMS=  92.815     Markov E=    -397.6685641     t=   113418.6
Qu      29085 E=     -401.5637583429 steps=  686 RMS= 0.97933E-03 Markov E=    -397.6685641     t=   113420.9
WARNING - Quench   29086  did not converge
Qu      29086 E=   413667.7038375394 steps=10000 RMS= 0.13119     Markov E=    -401.5637583     t=   113463.4
Qu      29087 E=     -392.8275114301 steps=  649 RMS= 0.95651E-03 Markov E=    -401.5637583     t=   113465.6
Qu      29088 E=     -394.5534216466 steps= 1357 RMS= 0.96505E-03 Markov E=    -401.5637583     t=   113470.7
Qu      29089 E=     -401.6090363635 steps= 1113 RMS= 0.49993E-03 Markov E=    -401.5637583     t=   113474.6
Qu      29090 E=     -399.2258695861 steps=  548 RMS= 0.84721E-03 Markov E=    -401.6090364     t=   113476.2
Qu      29091 E=     -387.9663132000 steps=  788 RMS= 0.80934E-03 Markov E=    -401.6090364     t=   113478.8
Qu      29092 E=     -390.5409171480 steps=  789 RMS= 0.68944E-03 Markov E=    -401.6090364     t=   113481.4
Qu      29093 E=     -391.5835046204 steps=  852 RMS= 0.39745E-03 Markov E=    -401.6090364     t=   113484.3
Qu      29094 E=     -401.5646404860 steps=  478 RMS= 0.72839E-03 Markov E=    -401.6090364     t=   113485.6
Qu      29095 E=     -389.5132144307 steps= 1007 RMS= 0.91217E-03 Markov E=    -401.5646405     t=   113489.3
Qu      29096 E=     -383.0859099933 steps=  980 RMS= 0.96199E-03 Markov E=    -401.5646405     t=   113492.6
Qu      29097 E=     -395.9927800409 steps=  775 RMS= 0.79964E-03 Markov E=    -401.5646405     t=   113495.3
WARNING - Quench   29098  did not converge
Qu      29098 E=   388607.3636645654 steps=10000 RMS= 0.64562     Markov E=    -401.5646405     t=   113537.3
Qu      29099 E=     -390.3364535163 steps=  649 RMS= 0.82589E-03 Markov E=    -401.5646405     t=   113539.4
WARNING - Quench   29100  did not converge
Qu      29100 E=  1034267.7344063500 steps=10000 RMS= 0.79168E-01 Markov E=    -401.5646405     t=   113583.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      29101 E=     -396.1289584976 steps=  624 RMS= 0.83629E-03 Markov E=    -401.5646405     t=   113585.8
Qu      29102 E=     -403.9378376124 steps=  839 RMS= 0.74179E-03 Markov E=    -401.5646405     t=   113588.8
Qu      29103 E=     -399.7922739513 steps=  788 RMS= 0.71478E-03 Markov E=    -403.9378376     t=   113591.5
Qu      29104 E=     -403.9378966838 steps=  583 RMS= 0.89606E-03 Markov E=    -403.9378376     t=   113593.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29105  did not converge
Qu      29105 E=     -400.0370688034 steps=  989 RMS= 0.72535E-02 Markov E=    -403.9378967     t=   113597.0
Qu      29106 E=     -396.7050956481 steps=  755 RMS= 0.93541E-03 Markov E=    -403.9378967     t=   113599.6
Qu      29107 E=     2781.9408979007 steps=  950 RMS= 0.91795E-03 Markov E=    -403.9378967     t=   113603.0
Qu      29108 E=     -387.2606360214 steps=  703 RMS= 0.88584E-03 Markov E=    -403.9378967     t=   113605.3
Qu      29109 E=     -383.1930842084 steps=  982 RMS= 0.89861E-03 Markov E=    -403.9378967     t=   113608.7
Qu      29110 E=     -403.9376377895 steps=  646 RMS= 0.89895E-03 Markov E=    -403.9378967     t=   113610.8
Qu      29111 E=     -399.9791031526 steps=  429 RMS= 0.97289E-03 Markov E=    -403.9376378     t=   113612.0
Qu      29112 E=     -385.1172411774 steps=  624 RMS= 0.94253E-03 Markov E=    -403.9376378     t=   113613.9
Qu      29113 E=     -402.8959831930 steps=  508 RMS= 0.90762E-03 Markov E=    -403.9376378     t=   113615.4
Qu      29114 E=     -396.0807424875 steps=  886 RMS= 0.98625E-03 Markov E=    -402.8959832     t=   113618.5
Qu      29115 E=     -396.2464244449 steps=  623 RMS= 0.81533E-03 Markov E=    -402.8959832     t=   113620.4
Qu      29116 E=     -399.5438338945 steps=  865 RMS= 0.82992E-03 Markov E=    -402.8959832     t=   113623.5
Qu      29117 E=     -395.9832733284 steps=  527 RMS= 0.90018E-03 Markov E=    -402.8959832     t=   113625.1
Qu      29118 E=     -402.1556953190 steps=  576 RMS= 0.81649E-03 Markov E=    -402.8959832     t=   113626.9
Qu      29119 E=     -398.6036268795 steps= 1410 RMS= 0.99817E-03 Markov E=    -402.8959832     t=   113632.1
Qu      29120 E=     -402.8960084720 steps=  411 RMS= 0.92196E-03 Markov E=    -402.8959832     t=   113633.2
Qu      29121 E=     -393.6460781991 steps=  758 RMS= 0.74568E-03 Markov E=    -402.8960085     t=   113635.8
Qu      29122 E=     -400.5465323371 steps=  488 RMS= 0.81991E-03 Markov E=    -402.8960085     t=   113637.2
Qu      29123 E=     -390.7676239667 steps=  851 RMS= 0.71992E-03 Markov E=    -400.5465323     t=   113640.2
Qu      29124 E=     3314.9560997790 steps= 1052 RMS= 0.71306E-03 Markov E=    -400.5465323     t=   113644.1
Qu      29125 E=     -394.2362597347 steps=  661 RMS= 0.86006E-03 Markov E=    -400.5465323     t=   113646.3
Qu      29126 E=     -400.5465354020 steps=  666 RMS= 0.79088E-03 Markov E=    -400.5465323     t=   113648.5
Qu      29127 E=     -397.0169580811 steps=  752 RMS= 0.78106E-03 Markov E=    -400.5465354     t=   113651.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29128  did not converge
Qu      29128 E=     -394.1897664118 steps=  993 RMS= 0.11607     Markov E=    -400.5465354     t=   113654.5
Qu      29129 E=     -384.8372900541 steps=  750 RMS= 0.90121E-03 Markov E=    -400.5465354     t=   113657.0
Qu      29130 E=     -383.3992943181 steps=  921 RMS= 0.87014E-03 Markov E=    -400.5465354     t=   113660.0
Qu      29131 E=     -396.5280808039 steps=  557 RMS= 0.89760E-03 Markov E=    -400.5465354     t=   113661.7
Qu      29132 E=     -392.9469035740 steps=  807 RMS= 0.64179E-03 Markov E=    -400.5465354     t=   113664.5
Qu      29133 E=     -400.5465401806 steps=  471 RMS= 0.93575E-03 Markov E=    -400.5465354     t=   113665.8
WARNING - Quench   29134  did not converge
Qu      29134 E=  2326728.3356512610 steps=10000 RMS=  1.8077     Markov E=    -400.5465402     t=   113708.7
Qu      29135 E=     -371.6395168500 steps=  768 RMS= 0.81816E-03 Markov E=    -400.5465402     t=   113711.1
Qu      29136 E=     -387.6448222633 steps=  751 RMS= 0.83318E-03 Markov E=    -400.5465402     t=   113713.7
Qu      29137 E=     -400.5462866734 steps=  523 RMS= 0.89254E-03 Markov E=    -400.5465402     t=   113715.2
Qu      29138 E=     -398.2284004675 steps=  770 RMS= 0.93274E-03 Markov E=    -400.5462867     t=   113717.8
Qu      29139 E=     -400.5464646952 steps=  451 RMS= 0.87938E-03 Markov E=    -400.5462867     t=   113719.1
Qu      29140 E=     -387.3148082667 steps=  459 RMS= 0.87041E-03 Markov E=    -400.5464647     t=   113720.3
Qu      29141 E=     -377.6830080595 steps=  800 RMS= 0.66014E-03 Markov E=    -400.5464647     t=   113723.0
WARNING - Quench   29142  did not converge
Qu      29142 E=  1957458.6380351590 steps=10000 RMS=  9.9499     Markov E=    -400.5464647     t=   113766.4
Qu      29143 E=     -384.9689909166 steps=  959 RMS= 0.81261E-03 Markov E=    -400.5464647     t=   113769.6
Qu      29144 E=     -387.4982023810 steps=  669 RMS= 0.92121E-03 Markov E=    -400.5464647     t=   113771.8
Qu      29145 E=     -397.1428659945 steps=  906 RMS= 0.72508E-03 Markov E=    -400.5464647     t=   113774.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29146  did not converge
Qu      29146 E=  2432844.9687685080 steps= 9711 RMS= 0.21567E-01 Markov E=    -400.5464647     t=   113817.9
Qu      29147 E=     -400.5465313603 steps=  523 RMS= 0.77079E-03 Markov E=    -400.5464647     t=   113819.5
Qu      29148 E=     -394.3677093474 steps=  795 RMS= 0.88267E-03 Markov E=    -400.5465314     t=   113822.1
Qu      29149 E=     -387.1156264058 steps=  577 RMS= 0.86751E-03 Markov E=    -400.5465314     t=   113823.8
Qu      29150 E=     -387.0851785883 steps=  733 RMS= 0.88138E-03 Markov E=    -400.5465314     t=   113826.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      29151 E=     -384.7912145167 steps= 1193 RMS= 0.83052E-03 Markov E=    -400.5465314     t=   113830.4
Qu      29152 E=     -400.5566122758 steps=  741 RMS= 0.68985E-03 Markov E=    -400.5465314     t=   113832.8
Qu      29153 E=     -388.7517502538 steps=  728 RMS= 0.82389E-03 Markov E=    -400.5566123     t=   113835.2
Qu      29154 E=     -388.3628782490 steps=  658 RMS= 0.78670E-03 Markov E=    -400.5566123     t=   113837.3
WARNING - Quench   29155  did not converge
Qu      29155 E=   387933.1854511352 steps=10000 RMS= 0.57095E-01 Markov E=    -400.5566123     t=   113881.9
Qu      29156 E=     -391.6425776924 steps=  629 RMS= 0.97568E-03 Markov E=    -400.5566123     t=   113883.9
Qu      29157 E=     -385.3644815422 steps=  586 RMS= 0.55880E-03 Markov E=    -400.5566123     t=   113885.7
Qu      29158 E=     -400.5465217151 steps=  456 RMS= 0.84615E-03 Markov E=    -400.5566123     t=   113887.0
Qu      29159 E=     -398.2653424082 steps=  504 RMS= 0.97537E-03 Markov E=    -400.5465217     t=   113888.4
Qu      29160 E=     -400.8508725960 steps=  719 RMS= 0.92895E-03 Markov E=    -398.2653424     t=   113890.8
Qu      29161 E=     -392.7906714765 steps=  609 RMS= 0.89300E-03 Markov E=    -400.8508726     t=   113892.7
Qu      29162 E=     -382.2097925337 steps=  592 RMS= 0.89691E-03 Markov E=    -400.8508726     t=   113894.5
Qu      29163 E=     -400.5464554385 steps=  422 RMS= 0.90737E-03 Markov E=    -400.8508726     t=   113895.6
WARNING - Quench   29164  did not converge
Qu      29164 E=  1805849.3893322750 steps=10000 RMS=  5.5294     Markov E=    -400.5464554     t=   113938.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29165  did not converge
Qu      29165 E=   402452.8621598845 steps= 9543 RMS= 0.93279E-02 Markov E=    -400.5464554     t=   113980.4
Qu      29166 E=     -392.3279686124 steps= 1211 RMS= 0.97995E-03 Markov E=    -400.5464554     t=   113985.1
Qu      29167 E=     -400.5193359183 steps=  645 RMS= 0.83029E-03 Markov E=    -400.5464554     t=   113987.2
Qu      29168 E=     -389.8682559200 steps=  701 RMS= 0.95538E-03 Markov E=    -400.5464554     t=   113989.5
WARNING - Quench   29169  did not converge
Qu      29169 E=   404914.3832067563 steps=10000 RMS= 0.60990E-02 Markov E=    -400.5464554     t=   114032.7
Qu      29170 E=     -399.3007539728 steps=  565 RMS= 0.93823E-03 Markov E=    -400.5464554     t=   114034.4
Qu      29171 E=     -393.0317323007 steps=  941 RMS= 0.57328E-03 Markov E=    -399.3007540     t=   114037.7
WARNING - Quench   29172  did not converge
Qu      29172 E=   388586.6133363316 steps=10000 RMS= 0.43353E-01 Markov E=    -399.3007540     t=   114081.3
Qu      29173 E=     -379.7485043308 steps=  927 RMS= 0.54303E-03 Markov E=    -399.3007540     t=   114084.6
Qu      29174 E=     -400.6316201400 steps= 1065 RMS= 0.85359E-03 Markov E=    -399.3007540     t=   114088.5
Qu      29175 E=     -391.4417245561 steps=  625 RMS= 0.97767E-03 Markov E=    -400.6316201     t=   114090.5
Qu      29176 E=     -395.2666515298 steps=  648 RMS= 0.89873E-03 Markov E=    -400.6316201     t=   114092.6
Qu      29177 E=     -389.4681942166 steps=  800 RMS= 0.75077E-03 Markov E=    -400.6316201     t=   114095.4
Qu      29178 E=     -395.2632691353 steps=  495 RMS= 0.87748E-03 Markov E=    -400.6316201     t=   114096.8
Qu      29179 E=     -386.5939998034 steps=  990 RMS= 0.88364E-03 Markov E=    -400.6316201     t=   114100.3
Qu      29180 E=     -400.6316319354 steps=  665 RMS= 0.94367E-03 Markov E=    -400.6316201     t=   114102.5
Qu      29181 E=     -400.6315681940 steps=  473 RMS= 0.64455E-03 Markov E=    -400.6316319     t=   114103.8
Qu      29182 E=     -394.6411457469 steps=  565 RMS= 0.94222E-03 Markov E=    -400.6315682     t=   114105.6
Qu      29183 E=     -395.0013174041 steps=  588 RMS= 0.93326E-03 Markov E=    -400.6315682     t=   114107.4
Qu      29184 E=     -386.0562741297 steps= 1042 RMS= 0.56997E-03 Markov E=    -400.6315682     t=   114111.1
Qu      29185 E=     -389.0610041910 steps= 1075 RMS= 0.90117E-03 Markov E=    -400.6315682     t=   114115.1
WARNING - Quench   29186  did not converge
Qu      29186 E=  1927413.3608198940 steps=10000 RMS= 0.21537     Markov E=    -400.6315682     t=   114158.0
Qu      29187 E=     -400.6316372623 steps=  535 RMS= 0.91712E-03 Markov E=    -400.6315682     t=   114159.6
Qu      29188 E=     -401.4066062739 steps=  684 RMS= 0.92566E-03 Markov E=    -400.6316373     t=   114161.9
Qu      29189 E=     -401.4066758373 steps=  559 RMS= 0.83347E-03 Markov E=    -401.4066063     t=   114163.7
Qu      29190 E=     -401.4052689273 steps=  819 RMS= 0.88642E-03 Markov E=    -401.4066758     t=   114166.5
Qu      29191 E=     -395.9431934203 steps=  921 RMS= 0.81991E-03 Markov E=    -401.4052689     t=   114169.6
Qu      29192 E=     -394.5319470732 steps=  729 RMS= 0.86919E-03 Markov E=    -395.9431934     t=   114172.0
Qu      29193 E=     -393.2527151709 steps=  768 RMS= 0.99220E-03 Markov E=    -395.9431934     t=   114174.6
Qu      29194 E=     -396.6926363226 steps=  908 RMS= 0.87134E-03 Markov E=    -395.9431934     t=   114177.8
Qu      29195 E=     -391.5391066414 steps=  803 RMS= 0.63691E-03 Markov E=    -396.6926363     t=   114180.6
Qu      29196 E=     -393.3869383789 steps=  626 RMS= 0.93415E-03 Markov E=    -396.6926363     t=   114182.6
Qu      29197 E=     3284.7218776813 steps=  667 RMS= 0.91166E-03 Markov E=    -396.6926363     t=   114184.8
Qu      29198 E=     -397.1192930095 steps=  518 RMS= 0.85185E-03 Markov E=    -396.6926363     t=   114186.4
Qu      29199 E=     -396.6710078215 steps=  620 RMS= 0.67764E-03 Markov E=    -397.1192930     t=   114188.4
Qu      29200 E=     -393.7668333597 steps=  553 RMS= 0.77311E-03 Markov E=    -396.6710078     t=   114190.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      29201 E=     -382.3288446169 steps=  851 RMS= 0.73514E-03 Markov E=    -396.6710078     t=   114193.0
Qu      29202 E=     -394.6653268009 steps=  588 RMS= 0.73658E-03 Markov E=    -396.6710078     t=   114194.9
Qu      29203 E=     -397.1477617567 steps=  743 RMS= 0.74676E-03 Markov E=    -396.6710078     t=   114197.4
Qu      29204 E=     -396.8382063332 steps=  802 RMS= 0.71815E-03 Markov E=    -397.1477618     t=   114200.1
Qu      29205 E=     -395.6541501236 steps=  674 RMS= 0.63754E-03 Markov E=    -396.8382063     t=   114202.3
Qu      29206 E=     -392.7007555547 steps=  541 RMS= 0.98979E-03 Markov E=    -395.6541501     t=   114203.9
Qu      29207 E=     -375.7277356090 steps=  980 RMS= 0.87222E-03 Markov E=    -395.6541501     t=   114207.1
Qu      29208 E=     -393.0635269648 steps= 1042 RMS= 0.66737E-03 Markov E=    -395.6541501     t=   114210.7
Qu      29209 E=     -393.0634820095 steps=  492 RMS= 0.99437E-03 Markov E=    -393.0635270     t=   114212.0
Qu      29210 E=     -394.0945938033 steps=  749 RMS= 0.70022E-03 Markov E=    -393.0634820     t=   114214.5
Qu      29211 E=     -394.7894817609 steps=  753 RMS= 0.77145E-03 Markov E=    -394.0945938     t=   114217.1
Qu      29212 E=     -388.0398697275 steps=  864 RMS= 0.99370E-03 Markov E=    -394.7894818     t=   114220.2
Qu      29213 E=     -395.3739184356 steps=  819 RMS= 0.94904E-03 Markov E=    -394.7894818     t=   114223.1
Qu      29214 E=     -395.4269124871 steps=  691 RMS= 0.87628E-03 Markov E=    -395.3739184     t=   114225.4
Qu      29215 E=     -388.5910801352 steps=  648 RMS= 0.85513E-03 Markov E=    -395.4269125     t=   114227.6
Qu      29216 E=     -389.9772014530 steps=  912 RMS= 0.71590E-03 Markov E=    -395.4269125     t=   114230.8
Qu      29217 E=     -395.4222539033 steps=  860 RMS= 0.85002E-03 Markov E=    -395.4269125     t=   114233.7
Qu      29218 E=     -401.4049523420 steps=  810 RMS= 0.89064E-03 Markov E=    -395.4222539     t=   114236.6
Qu      29219 E=     -374.1011411119 steps=  844 RMS= 0.70133E-03 Markov E=    -401.4049523     t=   114239.6
Qu      29220 E=     -386.3824035021 steps=  820 RMS= 0.97391E-03 Markov E=    -401.4049523     t=   114242.3
Qu      29221 E=     -383.1949971529 steps=  778 RMS= 0.93373E-03 Markov E=    -401.4049523     t=   114244.9
Qu      29222 E=     -385.4279496187 steps=  668 RMS= 0.82278E-03 Markov E=    -401.4049523     t=   114247.1
Qu      29223 E=     -392.8331577084 steps= 1022 RMS= 0.89101E-03 Markov E=    -401.4049523     t=   114250.8
WARNING - Quench   29224  did not converge
Qu      29224 E=  4679079.6810915840 steps=10000 RMS=  14.637     Markov E=    -401.4049523     t=   114295.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29225  did not converge
Qu      29225 E=  2008315.8940505140 steps= 9897 RMS= 0.78772E-02 Markov E=    -401.4049523     t=   114339.8
Qu      29226 E=     -379.0259078162 steps=  787 RMS= 0.78255E-03 Markov E=    -401.4049523     t=   114342.5
Qu      29227 E=     -396.7804661519 steps=  548 RMS= 0.78569E-03 Markov E=    -401.4049523     t=   114344.2
WARNING - Quench   29228  did not converge
Qu      29228 E=  1649172.7692970000 steps=10000 RMS= 0.69804     Markov E=    -401.4049523     t=   114388.7
Qu      29229 E=     -387.7530756833 steps=  630 RMS= 0.93351E-03 Markov E=    -401.4049523     t=   114390.7
Qu      29230 E=     -399.5310139562 steps=  863 RMS= 0.92708E-03 Markov E=    -401.4049523     t=   114393.8
Qu      29231 E=     -393.1723403004 steps=  542 RMS= 0.85176E-03 Markov E=    -399.5310140     t=   114395.5
Qu      29232 E=     -396.2719262630 steps=  547 RMS= 0.92729E-03 Markov E=    -399.5310140     t=   114397.2
Qu      29233 E=     -388.3393207036 steps=  613 RMS= 0.99770E-03 Markov E=    -399.5310140     t=   114399.1
Qu      29234 E=     -394.9608279888 steps=  648 RMS= 0.89526E-03 Markov E=    -399.5310140     t=   114401.2
Qu      29235 E=     -399.3169332813 steps=  663 RMS= 0.92357E-03 Markov E=    -399.5310140     t=   114403.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29236  did not converge
Qu      29236 E=   431100.7805857870 steps= 9880 RMS= 0.30475E-02 Markov E=    -399.5310140     t=   114447.8
Qu      29237 E=     -389.6071018236 steps=  717 RMS= 0.98827E-03 Markov E=    -399.5310140     t=   114450.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29238  did not converge
Qu      29238 E=   431095.2958056225 steps= 7010 RMS= 0.48884E-02 Markov E=    -399.5310140     t=   114481.7
Qu      29239 E=     -394.6222569058 steps=  800 RMS= 0.80004E-03 Markov E=    -399.5310140     t=   114484.3
Qu      29240 E=     -379.8820635045 steps= 1208 RMS= 0.65818E-03 Markov E=    -399.5310140     t=   114488.6
Qu      29241 E=     -403.2970471083 steps= 1209 RMS= 0.92434E-03 Markov E=    -399.5310140     t=   114493.2
Qu      29242 E=     -403.2968225997 steps=  785 RMS= 0.91840E-03 Markov E=    -403.2970471     t=   114495.9
Qu      29243 E=     -400.7600702314 steps=  566 RMS= 0.81138E-03 Markov E=    -403.2968226     t=   114497.6
Qu      29244 E=     -393.0497366689 steps=  577 RMS= 0.73957E-03 Markov E=    -403.2968226     t=   114499.4
Qu      29245 E=     -398.2720501747 steps=  631 RMS= 0.95437E-03 Markov E=    -403.2968226     t=   114501.4
Qu      29246 E=     -397.9946072973 steps=  897 RMS= 0.97195E-03 Markov E=    -403.2968226     t=   114504.4
Qu      29247 E=     -395.7457360740 steps=  908 RMS= 0.90103E-03 Markov E=    -403.2968226     t=   114507.4
Qu      29248 E=     -400.4484352073 steps=  608 RMS= 0.94562E-03 Markov E=    -403.2968226     t=   114509.4
Qu      29249 E=     3317.5428510141 steps=  662 RMS= 0.99933E-03 Markov E=    -403.2968226     t=   114511.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29250  did not converge
Qu      29250 E=     -396.8278140793 steps=  997 RMS= 0.85873E-02 Markov E=    -403.2968226     t=   114515.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      29251 E=     -400.4997419324 steps=  741 RMS= 0.88776E-03 Markov E=    -403.2968226     t=   114517.4
Qu      29252 E=     -396.4527703854 steps=  778 RMS= 0.75005E-03 Markov E=    -403.2968226     t=   114520.0
Qu      29253 E=     -389.7468224869 steps=  781 RMS= 0.94755E-03 Markov E=    -403.2968226     t=   114522.6
Qu      29254 E=     -401.7538597746 steps=  564 RMS= 0.99187E-03 Markov E=    -403.2968226     t=   114524.4
Qu      29255 E=     -404.8233204224 steps=  553 RMS= 0.82919E-03 Markov E=    -403.2968226     t=   114526.0
Qu      29256 E=     -398.5897261199 steps=  740 RMS= 0.86514E-03 Markov E=    -404.8233204     t=   114528.6
Qu      29257 E=     -403.0123530359 steps=  729 RMS= 0.95729E-03 Markov E=    -404.8233204     t=   114531.0
Qu      29258 E=     -403.2969716639 steps=  545 RMS= 0.71045E-03 Markov E=    -404.8233204     t=   114532.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29259  did not converge
Qu      29259 E=   403328.0845794014 steps= 9799 RMS= 0.92312E-02 Markov E=    -404.8233204     t=   114575.9
Qu      29260 E=     3283.0960902287 steps=  760 RMS= 0.83534E-03 Markov E=    -404.8233204     t=   114578.4
Qu      29261 E=     -404.8175638009 steps=  599 RMS= 0.90741E-03 Markov E=    -404.8233204     t=   114580.3
Qu      29262 E=     -404.8175318217 steps=  455 RMS= 0.97157E-03 Markov E=    -404.8175638     t=   114581.6
Qu      29263 E=     -401.6746291387 steps=  633 RMS= 0.85197E-03 Markov E=    -404.8175318     t=   114583.6
Qu      29264 E=     -388.4991992530 steps=  792 RMS= 0.63309E-03 Markov E=    -404.8175318     t=   114586.2
Qu      29265 E=     -407.1411664783 steps=  473 RMS= 0.99775E-03 Markov E=    -404.8175318     t=   114587.6
Qu      29266 E=     -397.4775133401 steps=  677 RMS= 0.96021E-03 Markov E=    -407.1411665     t=   114589.9
Qu      29267 E=     -408.0182923558 steps=  455 RMS= 0.97128E-03 Markov E=    -407.1411665     t=   114591.2
Qu      29268 E=     -399.0843425730 steps=  684 RMS= 0.79189E-03 Markov E=    -408.0182924     t=   114593.4
Qu      29269 E=     -407.4442244676 steps=  783 RMS= 0.95565E-03 Markov E=    -408.0182924     t=   114596.1
Qu      29270 E=     -407.6313665518 steps=  631 RMS= 0.73995E-03 Markov E=    -408.0182924     t=   114598.1
Qu      29271 E=     -398.5122336320 steps=  730 RMS= 0.82266E-03 Markov E=    -407.6313666     t=   114600.6
Qu      29272 E=     -396.9604996033 steps=  583 RMS= 0.95116E-03 Markov E=    -407.6313666     t=   114602.4
Qu      29273 E=     -407.6313526428 steps=  412 RMS= 0.80589E-03 Markov E=    -407.6313666     t=   114603.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29274  did not converge
Qu      29274 E=     -398.4385401246 steps=  990 RMS=  418.59     Markov E=    -407.6313526     t=   114607.0
Qu      29275 E=     2091.8072687050 steps=  881 RMS= 0.93276E-03 Markov E=    -407.6313526     t=   114610.2
Qu      29276 E=     -400.5560923087 steps=  937 RMS= 0.83357E-03 Markov E=    -407.6313526     t=   114613.5
Qu      29277 E=     3316.7501930804 steps=  802 RMS= 0.55601E-03 Markov E=    -407.6313526     t=   114616.2
Qu      29278 E=     -401.5134426049 steps=  818 RMS= 0.80529E-03 Markov E=    -407.6313526     t=   114618.9
Qu      29279 E=     -397.3527465372 steps=  566 RMS= 0.89296E-03 Markov E=    -407.6313526     t=   114620.6
Qu      29280 E=     -373.1626311803 steps=  822 RMS= 0.97742E-03 Markov E=    -407.6313526     t=   114623.5
Qu      29281 E=     -381.3399546212 steps=  671 RMS= 0.80525E-03 Markov E=    -407.6313526     t=   114625.6
Qu      29282 E=     -405.1650889417 steps=  386 RMS= 0.68617E-03 Markov E=    -407.6313526     t=   114626.7
Qu      29283 E=     -394.2697141971 steps=  971 RMS= 0.84385E-03 Markov E=    -405.1650889     t=   114630.2
Qu      29284 E=     -403.0746593970 steps=  545 RMS= 0.85073E-03 Markov E=    -405.1650889     t=   114631.9
Qu      29285 E=     -405.1650425531 steps=  606 RMS= 0.99761E-03 Markov E=    -403.0746594     t=   114633.8
WARNING - Quench   29286  did not converge
Qu      29286 E=   966836.5860998875 steps=10000 RMS=  13.127     Markov E=    -405.1650426     t=   114678.2
Qu      29287 E=     2090.1967139807 steps=  615 RMS= 0.78551E-03 Markov E=    -405.1650426     t=   114680.3
Qu      29288 E=     -401.1075053457 steps=  570 RMS= 0.95689E-03 Markov E=    -405.1650426     t=   114682.1
Qu      29289 E=     2971.8395567453 steps= 1018 RMS= 0.82704E-03 Markov E=    -405.1650426     t=   114685.7
Qu      29290 E=     -388.6848335146 steps=  749 RMS= 0.97088E-03 Markov E=    -405.1650426     t=   114688.2
Qu      29291 E=     -405.8517971102 steps=  458 RMS= 0.72585E-03 Markov E=    -405.1650426     t=   114689.5
Qu      29292 E=     -400.5025199081 steps= 1025 RMS= 0.43673E-03 Markov E=    -405.8517971     t=   114693.1
Qu      29293 E=   147715.4996064355 steps= 4443 RMS= 0.80169E-03 Markov E=    -405.8517971     t=   114712.2
Qu      29294 E=     -400.1668978655 steps=  881 RMS= 0.94188E-03 Markov E=    -405.8517971     t=   114715.3
Qu      29295 E=     -403.5057783162 steps=  383 RMS= 0.94393E-03 Markov E=    -405.8517971     t=   114716.3
Qu      29296 E=     -405.8518095402 steps=  400 RMS= 0.86611E-03 Markov E=    -405.8517971     t=   114717.3
Qu      29297 E=     -398.4067638734 steps=  640 RMS= 0.47420E-03 Markov E=    -405.8518095     t=   114719.4
Qu      29298 E=     -403.5058069686 steps=  487 RMS= 0.78325E-03 Markov E=    -405.8518095     t=   114720.8
Qu      29299 E=     -400.9303115288 steps=  610 RMS= 0.84845E-03 Markov E=    -405.8518095     t=   114722.8
Qu      29300 E=     -390.7679222152 steps=  762 RMS= 0.97367E-03 Markov E=    -405.8518095     t=   114725.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      29301 E=     -400.2654652719 steps=  893 RMS= 0.99874E-03 Markov E=    -405.8518095     t=   114728.5
Qu      29302 E=     -366.6606306875 steps=  655 RMS= 0.73290E-03 Markov E=    -405.8518095     t=   114730.6
Qu      29303 E=     -399.3878311337 steps=  504 RMS= 0.92872E-03 Markov E=    -405.8518095     t=   114732.1
Qu      29304 E=     -405.8518226057 steps=  408 RMS= 0.88556E-03 Markov E=    -405.8518095     t=   114733.2
Qu      29305 E=     -380.9040397471 steps=  872 RMS= 0.99750E-03 Markov E=    -405.8518226     t=   114736.4
Qu      29306 E=     -392.8382535679 steps=  601 RMS= 0.93914E-03 Markov E=    -405.8518226     t=   114738.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29307  did not converge
Qu      29307 E=   559250.0436090031 steps=  208 RMS=  72.426     Markov E=    -405.8518226     t=   114739.6
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      29308 E=     -401.8269339755 steps=  481 RMS= 0.98877E-03 Markov E=    -405.8518226     t=   114741.0
Qu      29309 E=     -405.5861458135 steps=  468 RMS= 0.88652E-03 Markov E=    -405.8518226     t=   114742.4
Qu      29310 E=     -402.1863218826 steps=  574 RMS= 0.86870E-03 Markov E=    -405.5861458     t=   114744.2
Qu      29311 E=     -405.1650075305 steps=  446 RMS= 0.92019E-03 Markov E=    -405.5861458     t=   114745.5
Qu      29312 E=     -393.9910331832 steps=  667 RMS= 0.57146E-03 Markov E=    -405.1650075     t=   114747.7
Qu      29313 E=     -386.7884766000 steps=  770 RMS= 0.88424E-03 Markov E=    -405.1650075     t=   114750.2
Qu      29314 E=     -394.9834535436 steps=  650 RMS= 0.98737E-03 Markov E=    -405.1650075     t=   114752.3
Qu      29315 E=     -406.2495044792 steps=  733 RMS= 0.91646E-03 Markov E=    -405.1650075     t=   114754.7
Qu      29316 E=     -405.3721107264 steps=  633 RMS= 0.55188E-03 Markov E=    -406.2495045     t=   114756.8
Qu      29317 E=     -400.4592283459 steps=  443 RMS= 0.89011E-03 Markov E=    -405.3721107     t=   114758.0
Qu      29318 E=     -400.2317202800 steps=  913 RMS= 0.88828E-03 Markov E=    -405.3721107     t=   114761.2
Qu      29319 E=     -395.2324022005 steps=  797 RMS= 0.93515E-03 Markov E=    -405.3721107     t=   114763.9
Qu      29320 E=     2079.0717072586 steps=  798 RMS= 0.54579E-03 Markov E=    -405.3721107     t=   114766.7
Qu      29321 E=     -405.3721290250 steps=  497 RMS= 0.93120E-03 Markov E=    -405.3721107     t=   114768.2
Qu      29322 E=     -397.8522260203 steps=  848 RMS= 0.89076E-03 Markov E=    -405.3721290     t=   114771.2
Qu      29323 E=     -402.8146739218 steps=  437 RMS= 0.90777E-03 Markov E=    -405.3721290     t=   114772.4
Qu      29324 E=     -387.1290674232 steps=  762 RMS= 0.84080E-03 Markov E=    -405.3721290     t=   114774.9
Qu      29325 E=     -405.4219461863 steps=  523 RMS= 0.83557E-03 Markov E=    -405.3721290     t=   114776.5
Qu      29326 E=     -402.3064779337 steps=  546 RMS= 0.89928E-03 Markov E=    -405.4219462     t=   114778.2
Qu      29327 E=     -379.6636620899 steps=  648 RMS= 0.62637E-03 Markov E=    -405.4219462     t=   114780.3
Qu      29328 E=     -380.1262667660 steps=  718 RMS= 0.86510E-03 Markov E=    -405.4219462     t=   114782.7
Qu      29329 E=     -405.4219370854 steps=  408 RMS= 0.88954E-03 Markov E=    -405.4219462     t=   114783.8
Qu      29330 E=     -405.4219575154 steps=  502 RMS= 0.87281E-03 Markov E=    -405.4219371     t=   114785.3
Qu      29331 E=     -405.4219417421 steps=  630 RMS= 0.79678E-03 Markov E=    -405.4219575     t=   114787.3
Qu      29332 E=     -395.2426694157 steps=  732 RMS= 0.87417E-03 Markov E=    -405.4219417     t=   114789.8
Qu      29333 E=     -405.3459066759 steps=  621 RMS= 0.97775E-03 Markov E=    -405.4219417     t=   114791.7
Qu      29334 E=     -396.3196442629 steps=  674 RMS= 0.95144E-03 Markov E=    -405.3459067     t=   114793.9
Qu      29335 E=     -403.0155700534 steps=  491 RMS= 0.98588E-03 Markov E=    -405.3459067     t=   114795.3
Qu      29336 E=     -404.2689224069 steps=  493 RMS= 0.97643E-03 Markov E=    -405.3459067     t=   114796.7
Qu      29337 E=     -397.5020012527 steps=  699 RMS= 0.92893E-03 Markov E=    -405.3459067     t=   114798.9
WARNING - Quench   29338  did not converge
Qu      29338 E=  4679063.2655544090 steps=10000 RMS=  5.1519     Markov E=    -405.3459067     t=   114843.0
Qu      29339 E=     -404.2355923479 steps=  777 RMS= 0.56023E-03 Markov E=    -405.3459067     t=   114845.7
Qu      29340 E=     -405.4218588889 steps=  359 RMS= 0.83072E-03 Markov E=    -404.2355923     t=   114846.6
Qu      29341 E=     -395.0776560293 steps=  778 RMS= 0.99928E-03 Markov E=    -405.4218589     t=   114849.3
Qu      29342 E=     -403.9623265181 steps=  669 RMS= 0.94429E-03 Markov E=    -405.4218589     t=   114851.5
Qu      29343 E=     -405.4219120353 steps=  714 RMS= 0.97322E-03 Markov E=    -405.4218589     t=   114853.9
Qu      29344 E=     -405.4218320081 steps=  409 RMS= 0.96125E-03 Markov E=    -405.4219120     t=   114855.0
Qu      29345 E=     -403.8709483603 steps=  601 RMS= 0.74763E-03 Markov E=    -405.4218320     t=   114857.0
Qu      29346 E=     2090.7432227992 steps=  527 RMS= 0.85947E-03 Markov E=    -405.4218320     t=   114858.5
Qu      29347 E=     2969.9343063571 steps=  900 RMS= 0.64492E-03 Markov E=    -405.4218320     t=   114861.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29348  did not converge
Qu      29348 E=     3301.3794598915 steps=  990 RMS= 0.40741E-02 Markov E=    -405.4218320     t=   114865.5
Qu      29349 E=     -395.5985371362 steps=  585 RMS= 0.96184E-03 Markov E=    -405.4218320     t=   114867.3
Qu      29350 E=     -405.4219374590 steps=  406 RMS= 0.85522E-03 Markov E=    -405.4218320     t=   114868.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      29351 E=     -390.9339494255 steps=  755 RMS= 0.83760E-03 Markov E=    -405.4219375     t=   114871.0
Qu      29352 E=     -397.9790750959 steps=  464 RMS= 0.84562E-03 Markov E=    -405.4219375     t=   114872.3
Qu      29353 E=     -404.2767636853 steps=  526 RMS= 0.91970E-03 Markov E=    -405.4219375     t=   114873.9
Qu      29354 E=     -405.5115131374 steps=  578 RMS= 0.96686E-03 Markov E=    -404.2767637     t=   114875.7
Qu      29355 E=     -405.4245949328 steps=  438 RMS= 0.92165E-03 Markov E=    -405.5115131     t=   114876.9
Qu      29356 E=     -406.5990258050 steps=  471 RMS= 0.96547E-03 Markov E=    -405.4245949     t=   114878.2
Qu      29357 E=     -393.8281003075 steps=  839 RMS= 0.51755E-03 Markov E=    -406.5990258     t=   114881.1
Qu      29358 E=     -406.6003287744 steps=  622 RMS= 0.80505E-03 Markov E=    -406.5990258     t=   114883.0
Qu      29359 E=     -400.8874137360 steps=  505 RMS= 0.90348E-03 Markov E=    -406.6003288     t=   114884.6
Qu      29360 E=     -402.7227065923 steps=  701 RMS= 0.94403E-03 Markov E=    -406.6003288     t=   114886.9
Qu      29361 E=     -404.8682033935 steps=  925 RMS= 0.94025E-03 Markov E=    -406.6003288     t=   114890.1
Qu      29362 E=     -394.8551623755 steps=  696 RMS= 0.59538E-03 Markov E=    -406.6003288     t=   114892.4
Qu      29363 E=     -398.6140413445 steps=  554 RMS= 0.96044E-03 Markov E=    -406.6003288     t=   114894.2
Qu      29364 E=     -368.2099144873 steps=  743 RMS= 0.99744E-03 Markov E=    -406.6003288     t=   114896.7
Qu      29365 E=     -392.8828785872 steps=  959 RMS= 0.90867E-03 Markov E=    -406.6003288     t=   114900.1
Qu      29366 E=     -400.5037553873 steps=  578 RMS= 0.92353E-03 Markov E=    -406.6003288     t=   114901.9
Qu      29367 E=     -402.0990443023 steps=  688 RMS= 0.96563E-03 Markov E=    -406.6003288     t=   114904.3
Qu      29368 E=     -406.5989927296 steps=  429 RMS= 0.96198E-03 Markov E=    -406.6003288     t=   114905.5
Qu      29369 E=     -406.5988204172 steps=  590 RMS= 0.80405E-03 Markov E=    -406.5989927     t=   114907.4
Qu      29370 E=     -404.3445579775 steps=  715 RMS= 0.98866E-03 Markov E=    -406.5988204     t=   114909.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29371  did not converge
Qu      29371 E=  1050181.8317406920 steps= 6616 RMS= 0.46676E-01 Markov E=    -404.3445580     t=   114938.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29372  did not converge
Qu      29372 E=  1340354.3033828660 steps=  245 RMS=  905.71     Markov E=    -404.3445580     t=   114939.9
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      29373 E=     -404.4019528518 steps=  478 RMS= 0.87662E-03 Markov E=    -404.3445580     t=   114941.3
Qu      29374 E=     -403.1331334398 steps=  885 RMS= 0.83132E-03 Markov E=    -404.4019529     t=   114944.4
Qu      29375 E=     -384.9164940967 steps=  936 RMS= 0.74463E-03 Markov E=    -404.4019529     t=   114947.8
Qu      29376 E=     2089.4093531800 steps=  904 RMS= 0.76736E-03 Markov E=    -404.4019529     t=   114951.0
Qu      29377 E=     -402.9161437703 steps=  831 RMS= 0.83087E-03 Markov E=    -404.4019529     t=   114954.0
Qu      29378 E=     -386.6248323325 steps=  918 RMS= 0.93304E-03 Markov E=    -404.4019529     t=   114957.2
Qu      29379 E=     -399.9154778294 steps= 1140 RMS= 0.93562E-03 Markov E=    -404.4019529     t=   114961.5
Qu      29380 E=     -388.0397684775 steps=  879 RMS= 0.83073E-03 Markov E=    -404.4019529     t=   114964.6
Qu      29381 E=     -404.2766851378 steps=  417 RMS= 0.96951E-03 Markov E=    -404.4019529     t=   114965.7
WARNING - Quench   29382  did not converge
Qu      29382 E=  1022088.8835259680 steps=10000 RMS= 0.13207     Markov E=    -404.2766851     t=   115008.3
Qu      29383 E=     -397.9190744181 steps=  917 RMS= 0.46508E-03 Markov E=    -404.2766851     t=   115011.5
Qu      29384 E=     -402.7226359368 steps=  849 RMS= 0.93826E-03 Markov E=    -404.2766851     t=   115014.5
Qu      29385 E=     -382.9129972035 steps=  727 RMS= 0.86972E-03 Markov E=    -404.2766851     t=   115017.0
Qu      29386 E=     -402.9693678658 steps=  572 RMS= 0.77096E-03 Markov E=    -404.2766851     t=   115018.8
Qu      29387 E=     -403.0158353828 steps=  809 RMS= 0.93102E-03 Markov E=    -404.2766851     t=   115021.6
Qu      29388 E=     -398.5828308964 steps=  816 RMS= 0.95595E-03 Markov E=    -404.2766851     t=   115024.3
Qu      29389 E=     -390.0083667403 steps=  998 RMS= 0.80418E-03 Markov E=    -404.2766851     t=   115027.9
Qu      29390 E=     -381.6255872991 steps= 1018 RMS= 0.93179E-03 Markov E=    -404.2766851     t=   115031.4
Qu      29391 E=     -402.7228783622 steps= 1320 RMS= 0.77148E-03 Markov E=    -404.2766851     t=   115036.2
Qu      29392 E=     -396.9723049358 steps=  588 RMS= 0.99755E-03 Markov E=    -404.2766851     t=   115038.0
Qu      29393 E=     -396.7195326301 steps=  600 RMS= 0.69760E-03 Markov E=    -404.2766851     t=   115039.9
Qu      29394 E=     -399.1864268555 steps=  742 RMS= 0.94288E-03 Markov E=    -404.2766851     t=   115042.4
Qu      29395 E=     -394.7684226634 steps=  740 RMS= 0.73658E-03 Markov E=    -404.2766851     t=   115044.8
Qu      29396 E=     -394.0211080023 steps=  822 RMS= 0.91003E-03 Markov E=    -404.2766851     t=   115047.6
Qu      29397 E=     -406.6188317693 steps=  484 RMS= 0.86693E-03 Markov E=    -404.2766851     t=   115049.1
Qu      29398 E=     -394.2778858951 steps=  495 RMS= 0.93238E-03 Markov E=    -406.6188318     t=   115050.5
Qu      29399 E=     -384.2484960684 steps=  715 RMS= 0.88544E-03 Markov E=    -406.6188318     t=   115052.9
Qu      29400 E=     -405.9402926047 steps=  631 RMS= 0.74898E-03 Markov E=    -406.6188318     t=   115055.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      29401 E=     -406.6188240488 steps=  646 RMS= 0.90378E-03 Markov E=    -406.6188318     t=   115057.1
Qu      29402 E=     -406.6726417247 steps=  785 RMS= 0.94578E-03 Markov E=    -406.6188240     t=   115059.8
Qu      29403 E=     -395.7413024531 steps= 1343 RMS= 0.53158E-03 Markov E=    -406.6726417     t=   115064.9
Qu      29404 E=     -387.5891637504 steps=  844 RMS= 0.65700E-03 Markov E=    -406.6726417     t=   115067.7
Qu      29405 E=     3283.1714935887 steps=  832 RMS= 0.90600E-03 Markov E=    -406.6726417     t=   115070.6
Qu      29406 E=     -406.6196917439 steps=  534 RMS= 0.94005E-03 Markov E=    -406.6726417     t=   115072.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29407  did not converge
Qu      29407 E=   560844.0848028759 steps= 6616 RMS= 0.21259E-01 Markov E=    -406.6196917     t=   115101.8
Qu      29408 E=     -406.6188387875 steps=  597 RMS= 0.86072E-03 Markov E=    -406.6196917     t=   115103.7
Qu      29409 E=     -406.6188248607 steps=  435 RMS= 0.80613E-03 Markov E=    -406.6188388     t=   115104.9
Qu      29410 E=     -386.8016515979 steps=  507 RMS= 0.80674E-03 Markov E=    -406.6188249     t=   115106.4
Qu      29411 E=     -399.6358174549 steps=  931 RMS= 0.79248E-03 Markov E=    -406.6188249     t=   115109.8
Qu      29412 E=     -404.0623542309 steps=  651 RMS= 0.95401E-03 Markov E=    -406.6188249     t=   115111.9
Qu      29413 E=     -406.6751027480 steps=  597 RMS= 0.95493E-03 Markov E=    -406.6188249     t=   115113.8
Qu      29414 E=     -401.4094434795 steps=  741 RMS= 0.95827E-03 Markov E=    -406.6751027     t=   115116.3
Qu      29415 E=     -401.9500484608 steps=  759 RMS= 0.74982E-03 Markov E=    -406.6751027     t=   115118.9
Qu      29416 E=     -391.6042670028 steps=  787 RMS= 0.93529E-03 Markov E=    -401.9500485     t=   115121.5
Qu      29417 E=     5379.8224034791 steps=  879 RMS= 0.67409E-03 Markov E=    -401.9500485     t=   115124.6
Qu      29418 E=     -399.8389226257 steps=  438 RMS= 0.99012E-03 Markov E=    -401.9500485     t=   115125.8
Qu      29419 E=     -393.6639846451 steps=  473 RMS= 0.84875E-03 Markov E=    -401.9500485     t=   115127.2
Qu      29420 E=     -396.5999832858 steps=  688 RMS= 0.95473E-03 Markov E=    -401.9500485     t=   115129.4
Qu      29421 E=     -384.4657670907 steps=  763 RMS= 0.88704E-03 Markov E=    -401.9500485     t=   115132.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29422  did not converge
Qu      29422 E=     -389.8381871981 steps=  992 RMS= 0.24675E+06 Markov E=    -401.9500485     t=   115135.5
Qu      29423 E=     -396.2835749349 steps=  610 RMS= 0.80973E-03 Markov E=    -401.9500485     t=   115137.5
Qu      29424 E=     -384.7225781535 steps=  810 RMS= 0.89672E-03 Markov E=    -401.9500485     t=   115140.3
Qu      29425 E=   150003.2974918866 steps= 4782 RMS= 0.90714E-03 Markov E=    -401.9500485     t=   115160.9
Qu      29426 E=     -387.0198863104 steps= 1209 RMS= 0.95621E-03 Markov E=    -401.9500485     t=   115165.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29427  did not converge
Qu      29427 E=     -391.6846591297 steps=  994 RMS=  520.39     Markov E=    -401.9500485     t=   115168.8
Qu      29428 E=     -400.6132116012 steps=  350 RMS= 0.86362E-03 Markov E=    -401.9500485     t=   115169.7
Qu      29429 E=     -389.9839008655 steps=  809 RMS= 0.70398E-03 Markov E=    -401.9500485     t=   115172.5
Qu      29430 E=     3297.5825929506 steps=  873 RMS= 0.92692E-03 Markov E=    -401.9500485     t=   115175.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29431  did not converge
Qu      29431 E=     -378.9646537947 steps=  996 RMS= 0.24823E-01 Markov E=    -401.9500485     t=   115179.0
Qu      29432 E=     -398.3428107636 steps=  660 RMS= 0.95700E-03 Markov E=    -401.9500485     t=   115181.2
Qu      29433 E=     -397.2735011123 steps=  734 RMS= 0.92362E-03 Markov E=    -401.9500485     t=   115183.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29434  did not converge
Qu      29434 E=   150113.4648288931 steps= 4117 RMS= 0.44748E-02 Markov E=    -401.9500485     t=   115201.8
Qu      29435 E=     -396.9383303067 steps=  788 RMS= 0.99398E-03 Markov E=    -401.9500485     t=   115204.5
Qu      29436 E=     -392.1868670149 steps=  483 RMS= 0.78972E-03 Markov E=    -401.9500485     t=   115205.9
Qu      29437 E=     -395.3524350911 steps=  592 RMS= 0.93138E-03 Markov E=    -401.9500485     t=   115207.8
Qu      29438 E=     -380.5063782270 steps=  814 RMS= 0.93923E-03 Markov E=    -401.9500485     t=   115210.6
Qu      29439 E=     -381.8529817599 steps=  982 RMS= 0.87872E-03 Markov E=    -401.9500485     t=   115214.1
Qu      29440 E=     -399.8594645139 steps=  613 RMS= 0.96646E-03 Markov E=    -401.9500485     t=   115216.1
Qu      29441 E=     -390.9622914536 steps=  541 RMS= 0.95350E-03 Markov E=    -401.9500485     t=   115217.7
Qu      29442 E=     -382.5956781348 steps=  580 RMS= 0.95743E-03 Markov E=    -401.9500485     t=   115219.5
Qu      29443 E=     -397.1034309913 steps=  514 RMS= 0.95008E-03 Markov E=    -401.9500485     t=   115221.1
Qu      29444 E=     -404.5009833326 steps=  460 RMS= 0.80328E-03 Markov E=    -401.9500485     t=   115222.4
Qu      29445 E=     -386.9242421984 steps=  775 RMS= 0.78917E-03 Markov E=    -404.5009833     t=   115225.0
Qu      29446 E=     -394.3358139270 steps=  637 RMS= 0.85376E-03 Markov E=    -404.5009833     t=   115227.0
Qu      29447 E=     2786.7354711496 steps=  800 RMS= 0.70286E-03 Markov E=    -404.5009833     t=   115229.8
Qu      29448 E=     -399.0957263074 steps=  919 RMS= 0.94355E-03 Markov E=    -404.5009833     t=   115233.2
Qu      29449 E=     2790.9003896917 steps=  892 RMS= 0.97000E-03 Markov E=    -404.5009833     t=   115236.3
Qu      29450 E=     -387.7233778584 steps=  805 RMS= 0.90457E-03 Markov E=    -404.5009833     t=   115239.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      29451 E=     -394.0157832210 steps=  763 RMS= 0.81314E-03 Markov E=    -404.5009833     t=   115241.5
Qu      29452 E=     -378.5828316179 steps= 1113 RMS= 0.51907E-03 Markov E=    -404.5009833     t=   115245.3
Qu      29453 E=     -397.1032341682 steps=  804 RMS= 0.88265E-03 Markov E=    -404.5009833     t=   115248.1
Qu      29454 E=     -392.1258812972 steps=  877 RMS= 0.96907E-03 Markov E=    -404.5009833     t=   115251.2
Qu      29455 E=     -404.5009952566 steps=  560 RMS= 0.73773E-03 Markov E=    -404.5009833     t=   115252.9
WARNING - Quench   29456  did not converge
Qu      29456 E=  1458375.6425651090 steps=10000 RMS= 0.76492     Markov E=    -404.5009953     t=   115297.1
Qu      29457 E=     -397.8626057904 steps=  413 RMS= 0.88539E-03 Markov E=    -404.5009953     t=   115298.3
Qu      29458 E=     -404.3138797145 steps=  802 RMS= 0.75252E-03 Markov E=    -404.5009953     t=   115301.0
Qu      29459 E=     -404.3138550434 steps=  442 RMS= 0.91725E-03 Markov E=    -404.3138797     t=   115302.3
Qu      29460 E=     -378.9507584344 steps=  680 RMS= 0.50382E-03 Markov E=    -404.3138550     t=   115304.2
Qu      29461 E=     -392.0766800984 steps=  866 RMS= 0.91038E-03 Markov E=    -404.3138550     t=   115307.2
Qu      29462 E=     -398.2990196363 steps=  843 RMS= 0.87565E-03 Markov E=    -404.3138550     t=   115310.1
Qu      29463 E=     -372.0405874251 steps=  628 RMS= 0.91219E-03 Markov E=    -404.3138550     t=   115312.1
Qu      29464 E=     -400.8134007687 steps=  825 RMS= 0.50419E-03 Markov E=    -404.3138550     t=   115315.0
Qu      29465 E=     -400.3628768830 steps=  707 RMS= 0.99286E-03 Markov E=    -404.3138550     t=   115317.3
Qu      29466 E=     -391.5498161142 steps=  721 RMS= 0.82746E-03 Markov E=    -404.3138550     t=   115319.6
Qu      29467 E=     -388.8277811731 steps=  712 RMS= 0.70801E-03 Markov E=    -404.3138550     t=   115321.9
Qu      29468 E=     -392.6278617190 steps=  867 RMS= 0.85966E-03 Markov E=    -404.3138550     t=   115324.9
Qu      29469 E=     -387.5040697225 steps=  702 RMS= 0.96321E-03 Markov E=    -404.3138550     t=   115327.2
Qu      29470 E=     -397.7423008055 steps=  411 RMS= 0.78904E-03 Markov E=    -404.3138550     t=   115328.4
Qu      29471 E=     -386.8769216813 steps=  608 RMS= 0.88243E-03 Markov E=    -404.3138550     t=   115330.2
Qu      29472 E=     -385.9968616464 steps=  616 RMS= 0.97256E-03 Markov E=    -404.3138550     t=   115332.1
Qu      29473 E=     -387.3157589894 steps=  872 RMS= 0.94960E-03 Markov E=    -404.3138550     t=   115335.0
Qu      29474 E=     2962.7691075112 steps=  530 RMS= 0.96402E-03 Markov E=    -404.3138550     t=   115336.6
Qu      29475 E=     -391.9768348083 steps=  671 RMS= 0.99108E-03 Markov E=    -404.3138550     t=   115338.8
Qu      29476 E=     -406.4508677982 steps=  495 RMS= 0.86696E-03 Markov E=    -404.3138550     t=   115340.2
Qu      29477 E=     -406.4463431896 steps=  439 RMS= 0.93030E-03 Markov E=    -406.4508678     t=   115341.4
Qu      29478 E=     -396.9068062313 steps=  696 RMS= 0.87566E-03 Markov E=    -406.4463432     t=   115343.7
Qu      29479 E=     -379.8035705703 steps=  754 RMS= 0.74263E-03 Markov E=    -406.4463432     t=   115346.2
WARNING - Quench   29480  did not converge
Qu      29480 E=  2583731.0745448470 steps=10000 RMS= 0.71045     Markov E=    -406.4463432     t=   115390.2
Qu      29481 E=     2977.6766497922 steps=  979 RMS= 0.95322E-03 Markov E=    -406.4463432     t=   115393.5
Qu      29482 E=     -406.0489332543 steps=  831 RMS= 0.96595E-03 Markov E=    -406.4463432     t=   115396.3
Qu      29483 E=     -390.2338726595 steps=  490 RMS= 0.89815E-03 Markov E=    -406.0489333     t=   115397.8
Qu      29484 E=     -406.6187943771 steps=  526 RMS= 0.95058E-03 Markov E=    -406.0489333     t=   115399.4
Qu      29485 E=     -379.7352119289 steps=  863 RMS= 0.97429E-03 Markov E=    -406.6187944     t=   115402.0
Qu      29486 E=     -402.0601321747 steps=  695 RMS= 0.63598E-03 Markov E=    -406.6187944     t=   115404.3
Qu      29487 E=     -406.6188273194 steps=  393 RMS= 0.92842E-03 Markov E=    -406.6187944     t=   115405.3
Qu      29488 E=     -397.2593613954 steps=  791 RMS= 0.95047E-03 Markov E=    -406.6188273     t=   115408.0
Qu      29489 E=     -380.3746442924 steps=  976 RMS= 0.84180E-03 Markov E=    -406.6188273     t=   115411.4
Qu      29490 E=     -383.4752400214 steps=  766 RMS= 0.91465E-03 Markov E=    -406.6188273     t=   115414.1
Qu      29491 E=     -389.6490510240 steps=  816 RMS= 0.78836E-03 Markov E=    -406.6188273     t=   115416.9
Qu      29492 E=     -399.1684033315 steps= 1063 RMS= 0.81833E-03 Markov E=    -406.6188273     t=   115420.8
Qu      29493 E=     -403.2555208300 steps=  339 RMS= 0.92408E-03 Markov E=    -406.6188273     t=   115421.6
Qu      29494 E=     -368.9544731743 steps=  863 RMS= 0.94485E-03 Markov E=    -406.6188273     t=   115424.6
Qu      29495 E=     -374.8761886258 steps=  492 RMS= 0.99789E-03 Markov E=    -406.6188273     t=   115426.1
Qu      29496 E=     -406.6188142292 steps=  394 RMS= 0.94512E-03 Markov E=    -406.6188273     t=   115427.1
Qu      29497 E=     -406.6187362918 steps=  444 RMS= 0.85975E-03 Markov E=    -406.6188142     t=   115428.4
Qu      29498 E=     -405.5563863711 steps=  409 RMS= 0.91189E-03 Markov E=    -406.6187363     t=   115429.5
Qu      29499 E=     -395.2745535732 steps=  868 RMS= 0.58084E-03 Markov E=    -405.5563864     t=   115432.4
WARNING - Quench   29500  did not converge
Qu      29500 E=  1057757.0761083600 steps=10000 RMS= 0.76814     Markov E=    -405.5563864     t=   115475.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      29501 E=     3278.5876733370 steps=  868 RMS= 0.69003E-03 Markov E=    -405.5563864     t=   115479.0
Qu      29502 E=     -404.0470088377 steps=  590 RMS= 0.92704E-03 Markov E=    -405.5563864     t=   115480.8
Qu      29503 E=     -402.4839898692 steps=  682 RMS= 0.87584E-03 Markov E=    -405.5563864     t=   115483.1
Qu      29504 E=     -394.5461633261 steps=  810 RMS= 0.72499E-03 Markov E=    -405.5563864     t=   115485.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29505  did not converge
Qu      29505 E=     -394.8965444548 steps=  975 RMS= 0.10719E-01 Markov E=    -405.5563864     t=   115489.5
Qu      29506 E=     -405.5562983673 steps=  373 RMS= 0.81065E-03 Markov E=    -405.5563864     t=   115490.4
Qu      29507 E=     -397.1814922811 steps=  515 RMS= 0.99266E-03 Markov E=    -405.5562984     t=   115492.0
Qu      29508 E=     -405.5563578411 steps=  412 RMS= 0.97402E-03 Markov E=    -405.5562984     t=   115493.1
Qu      29509 E=     -406.2104188793 steps= 1141 RMS= 0.95024E-03 Markov E=    -405.5563578     t=   115497.3
Qu      29510 E=     2087.0883665862 steps=  696 RMS= 0.99609E-03 Markov E=    -406.2104189     t=   115499.6
Qu      29511 E=     -395.3403585735 steps=  975 RMS= 0.89140E-03 Markov E=    -406.2104189     t=   115503.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29512  did not converge
Qu      29512 E=   552093.2680052205 steps= 7148 RMS= 0.14239E-01 Markov E=    -406.2104189     t=   115534.7
Qu      29513 E=     -383.2680543628 steps=  494 RMS= 0.82693E-03 Markov E=    -406.2104189     t=   115536.2
Qu      29514 E=     -400.8567136734 steps=  785 RMS= 0.75024E-03 Markov E=    -406.2104189     t=   115538.8
Qu      29515 E=     -400.2246194854 steps=  484 RMS= 0.78382E-03 Markov E=    -406.2104189     t=   115540.2
Qu      29516 E=     -403.7327749738 steps=  422 RMS= 0.84651E-03 Markov E=    -406.2104189     t=   115541.4
Qu      29517 E=     -396.0455813211 steps= 1001 RMS= 0.83751E-03 Markov E=    -406.2104189     t=   115544.9
Qu      29518 E=     -406.2104788403 steps=  585 RMS= 0.96667E-03 Markov E=    -406.2104189     t=   115546.8
Qu      29519 E=     -390.8637918417 steps=  512 RMS= 0.81078E-03 Markov E=    -406.2104788     t=   115548.3
Qu      29520 E=     -393.3043162820 steps=  800 RMS= 0.70184E-03 Markov E=    -406.2104788     t=   115551.0
Qu      29521 E=     -406.2104677669 steps=  507 RMS= 0.93346E-03 Markov E=    -406.2104788     t=   115552.5
Qu      29522 E=     -392.3947899932 steps=  778 RMS= 0.79889E-03 Markov E=    -406.2104678     t=   115555.0
Qu      29523 E=     -401.4500456046 steps=  431 RMS= 0.82203E-03 Markov E=    -406.2104678     t=   115556.1
Qu      29524 E=     -406.2104611218 steps=  439 RMS= 0.92475E-03 Markov E=    -406.2104678     t=   115557.3
Qu      29525 E=     -403.1855783048 steps=  715 RMS= 0.83471E-03 Markov E=    -406.2104611     t=   115559.7
Qu      29526 E=     -403.3392435319 steps=  512 RMS= 0.87497E-03 Markov E=    -403.1855783     t=   115561.2
Qu      29527 E=     -403.7551726702 steps=  406 RMS= 0.95625E-03 Markov E=    -403.3392435     t=   115562.3
Qu      29528 E=     -403.7551647486 steps=  452 RMS= 0.95447E-03 Markov E=    -403.7551727     t=   115563.6
Qu      29529 E=     -378.7034483055 steps=  946 RMS= 0.99071E-03 Markov E=    -403.7551647     t=   115566.9
Qu      29530 E=     -403.5306898434 steps=  854 RMS= 0.80694E-03 Markov E=    -403.7551647     t=   115569.9
Qu      29531 E=     -403.3026561145 steps=  676 RMS= 0.92169E-03 Markov E=    -403.7551647     t=   115572.1
Qu      29532 E=     -400.4123599158 steps=  505 RMS= 0.91574E-03 Markov E=    -403.3026561     t=   115573.6
Qu      29533 E=     -400.4114321072 steps=  419 RMS= 0.95363E-03 Markov E=    -403.3026561     t=   115574.7
Qu      29534 E=     -392.8798123952 steps=  671 RMS= 0.90673E-03 Markov E=    -403.3026561     t=   115576.9
Qu      29535 E=     -400.4398561253 steps=  640 RMS= 0.95529E-03 Markov E=    -403.3026561     t=   115579.0
Qu      29536 E=     -393.7846020569 steps=  533 RMS= 0.91552E-03 Markov E=    -403.3026561     t=   115580.5
Qu      29537 E=     -404.4811984139 steps=  661 RMS= 0.87206E-03 Markov E=    -403.3026561     t=   115582.7
Qu      29538 E=     -401.8736204227 steps=  429 RMS= 0.74723E-03 Markov E=    -404.4811984     t=   115583.9
Qu      29539 E=     -404.1613170833 steps=  348 RMS= 0.83322E-03 Markov E=    -404.4811984     t=   115584.8
Qu      29540 E=     -397.6860265236 steps=  746 RMS= 0.95103E-03 Markov E=    -404.1613171     t=   115587.4
Qu      29541 E=     -398.9315672395 steps=  448 RMS= 0.84181E-03 Markov E=    -404.1613171     t=   115588.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29542  did not converge
Qu      29542 E=  1464128.2311439970 steps= 8794 RMS= 0.35805E-01 Markov E=    -404.1613171     t=   115627.0
Qu      29543 E=     2081.8993276063 steps=  474 RMS= 0.84049E-03 Markov E=    -404.1613171     t=   115628.3
Qu      29544 E=     -404.4862765654 steps=  563 RMS= 0.93072E-03 Markov E=    -404.1613171     t=   115630.1
Qu      29545 E=     -401.6880805692 steps=  891 RMS= 0.78335E-03 Markov E=    -404.4862766     t=   115633.3
Qu      29546 E=     -404.3127589323 steps=  441 RMS= 0.98039E-03 Markov E=    -404.4862766     t=   115634.5
Qu      29547 E=     -407.2669179583 steps=  538 RMS= 0.91397E-03 Markov E=    -404.3127589     t=   115636.1
Qu      29548 E=     -398.6375282408 steps=  773 RMS= 0.88245E-03 Markov E=    -407.2669180     t=   115638.6
Qu      29549 E=     -399.4714745110 steps=  577 RMS= 0.97893E-03 Markov E=    -407.2669180     t=   115640.4
Qu      29550 E=     -407.2148098067 steps=  557 RMS= 0.89286E-03 Markov E=    -407.2669180     t=   115642.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      29551 E=     -404.6152433145 steps=  613 RMS= 0.97623E-03 Markov E=    -407.2148098     t=   115644.0
Qu      29552 E=     -407.2148320594 steps=  529 RMS= 0.96556E-03 Markov E=    -407.2148098     t=   115645.6
Qu      29553 E=     -402.6359075385 steps=  669 RMS= 0.92119E-03 Markov E=    -407.2148321     t=   115647.8
Qu      29554 E=     -404.7795058183 steps=  539 RMS= 0.90099E-03 Markov E=    -407.2148321     t=   115649.4
Qu      29555 E=     -407.2148091466 steps=  513 RMS= 0.81537E-03 Markov E=    -407.2148321     t=   115650.9
Qu      29556 E=     -402.2931730263 steps=  467 RMS= 0.82393E-03 Markov E=    -407.2148091     t=   115652.3
Qu      29557 E=     -391.5138736205 steps=  920 RMS= 0.78684E-03 Markov E=    -407.2148091     t=   115655.4
Qu      29558 E=     -401.2618508683 steps=  699 RMS= 0.76660E-03 Markov E=    -407.2148091     t=   115657.7
Qu      29559 E=     -388.6250996725 steps=  980 RMS= 0.83870E-03 Markov E=    -407.2148091     t=   115661.1
Qu      29560 E=     -392.7724953260 steps=  852 RMS= 0.98271E-03 Markov E=    -407.2148091     t=   115664.0
Qu      29561 E=     -398.8963985192 steps=  694 RMS= 0.82671E-03 Markov E=    -407.2148091     t=   115666.3
Qu      29562 E=     -395.4959114383 steps=  727 RMS= 0.95350E-03 Markov E=    -407.2148091     t=   115668.7
Qu      29563 E=     3289.2396220179 steps=  971 RMS= 0.67344E-03 Markov E=    -407.2148091     t=   115672.3
Qu      29564 E=     -396.7130213973 steps=  603 RMS= 0.89896E-03 Markov E=    -407.2148091     t=   115674.2
Qu      29565 E=     -384.2555592107 steps=  824 RMS= 0.86956E-03 Markov E=    -407.2148091     t=   115677.1
Qu      29566 E=     -400.6414060504 steps=  694 RMS= 0.91114E-03 Markov E=    -407.2148091     t=   115679.4
Qu      29567 E=     -404.1426814148 steps=  777 RMS= 0.88605E-03 Markov E=    -407.2148091     t=   115681.9
Qu      29568 E=     -395.6619377510 steps=  661 RMS= 0.88187E-03 Markov E=    -407.2148091     t=   115684.0
Qu      29569 E=     -397.0573920140 steps=  630 RMS= 0.95141E-03 Markov E=    -407.2148091     t=   115686.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      29570 E=     -401.2618295124 steps= 1352 RMS= 0.89649E-03 Markov E=    -407.2148091     t=   115690.3
Qu      29571 E=     -402.3996044475 steps=  481 RMS= 0.99336E-03 Markov E=    -407.2148091     t=   115691.7
Qu      29572 E=     -404.0921782345 steps= 1196 RMS= 0.98221E-03 Markov E=    -407.2148091     t=   115696.1
Qu      29573 E=     -407.2147777996 steps=  401 RMS= 0.88496E-03 Markov E=    -407.2148091     t=   115697.2
Qu      29574 E=     -407.2218510675 steps=  809 RMS= 0.82966E-03 Markov E=    -407.2147778     t=   115700.0
Qu      29575 E=     -407.1910391878 steps=  447 RMS= 0.92445E-03 Markov E=    -407.2218511     t=   115701.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29576  did not converge
Qu      29576 E=   149557.9594335037 steps=  263 RMS=  119.81     Markov E=    -407.1910392     t=   115703.0
TRP   9 in SEG  1 has failed the amide bond check with angle61.955 IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      29577 E=     3278.1859520177 steps=  693 RMS= 0.95961E-03 Markov E=    -407.1910392     t=   115705.3
Qu      29578 E=     -402.5915149535 steps=  481 RMS= 0.93335E-03 Markov E=    -407.1910392     t=   115706.7
Qu      29579 E=     -400.1454413901 steps=  730 RMS= 0.93736E-03 Markov E=    -407.1910392     t=   115709.2
Qu      29580 E=     -407.2147954783 steps=  493 RMS= 0.94079E-03 Markov E=    -407.1910392     t=   115710.6
Qu      29581 E=     4581.4269188596 steps=  523 RMS= 0.84109E-03 Markov E=    -407.2147955     t=   115712.2
Qu      29582 E=     -394.8141922777 steps=  928 RMS= 0.93668E-03 Markov E=    -407.2147955     t=   115715.3
Qu      29583 E=     -399.4746225368 steps=  490 RMS= 0.90610E-03 Markov E=    -407.2147955     t=   115716.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29584  did not converge
Qu      29584 E=   609917.7812132338 steps= 7365 RMS= 0.76265E-02 Markov E=    -407.2147955     t=   115749.6
Qu      29585 E=     -398.5332305951 steps=  634 RMS= 0.88668E-03 Markov E=    -407.2147955     t=   115751.6
Qu      29586 E=     -407.2147732224 steps=  417 RMS= 0.86590E-03 Markov E=    -407.2147955     t=   115752.7
Qu      29587 E=     -397.8076839653 steps=  875 RMS= 0.73126E-03 Markov E=    -407.2147732     t=   115755.9
Qu      29588 E=     -400.6358932203 steps=  702 RMS= 0.86286E-03 Markov E=    -407.2147732     t=   115758.1
Qu      29589 E=     -396.2714452599 steps=  510 RMS= 0.95180E-03 Markov E=    -407.2147732     t=   115759.7
Qu      29590 E=     -402.2931841966 steps=  517 RMS= 0.91384E-03 Markov E=    -407.2147732     t=   115761.2
Qu      29591 E=     -393.3017201235 steps=  671 RMS= 0.76979E-03 Markov E=    -407.2147732     t=   115763.4
Qu      29592 E=   145923.9845771159 steps= 4637 RMS= 0.92900E-03 Markov E=    -407.2147732     t=   115783.1
Qu      29593 E=     -407.2148097292 steps=  518 RMS= 0.85773E-03 Markov E=    -407.2147732     t=   115784.7
Qu      29594 E=     -399.8748822308 steps=  499 RMS= 0.88688E-03 Markov E=    -407.2148097     t=   115786.2
Qu      29595 E=     -399.8939635766 steps=  732 RMS= 0.88889E-03 Markov E=    -407.2148097     t=   115788.6
Qu      29596 E=     -407.2148114443 steps=  489 RMS= 0.76816E-03 Markov E=    -407.2148097     t=   115790.1
Qu      29597 E=     -407.1910445635 steps=  530 RMS= 0.82178E-03 Markov E=    -407.2148114     t=   115791.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29598  did not converge
Qu      29598 E=   602984.6445077688 steps= 6939 RMS= 0.81684E-02 Markov E=    -407.1910446     t=   115822.4
Qu      29599 E=     -407.2482866597 steps=  605 RMS= 0.99959E-03 Markov E=    -407.1910446     t=   115824.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29600  did not converge
Qu      29600 E=  1506777.0517539380 steps= 9417 RMS= 0.33383E-01 Markov E=    -407.2482867     t=   115866.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      29601 E=     -402.2859788258 steps=  708 RMS= 0.86479E-03 Markov E=    -407.2482867     t=   115868.6
Qu      29602 E=     -407.1910331741 steps=  507 RMS= 0.94568E-03 Markov E=    -407.2482867     t=   115870.2
Qu      29603 E=     -404.9526021011 steps=  772 RMS= 0.91655E-03 Markov E=    -407.1910332     t=   115872.8
Qu      29604 E=     -401.3601815372 steps=  686 RMS= 0.85935E-03 Markov E=    -404.9526021     t=   115875.0
Qu      29605 E=     -394.3430027800 steps=  681 RMS= 0.81289E-03 Markov E=    -404.9526021     t=   115877.3
Qu      29606 E=     -398.3125042809 steps=  579 RMS= 0.94026E-03 Markov E=    -404.9526021     t=   115879.1
Qu      29607 E=     -399.0173415389 steps=  529 RMS= 0.79341E-03 Markov E=    -404.9526021     t=   115880.6
Qu      29608 E=     -397.1185290654 steps=  665 RMS= 0.65453E-03 Markov E=    -399.0173415     t=   115882.9
Qu      29609 E=     -404.7786149569 steps=  762 RMS= 0.44314E-03 Markov E=    -397.1185291     t=   115885.5
Qu      29610 E=     -387.9238794575 steps=  471 RMS= 0.99502E-03 Markov E=    -404.7786150     t=   115886.8
Qu      29611 E=     -404.7547685815 steps=  676 RMS= 0.90377E-03 Markov E=    -404.7786150     t=   115889.1
Qu      29612 E=     -404.7547840311 steps=  488 RMS= 0.98143E-03 Markov E=    -404.7547686     t=   115890.5
Qu      29613 E=     -397.6194167163 steps=  783 RMS= 0.93775E-03 Markov E=    -404.7547840     t=   115893.2
Qu      29614 E=     -382.2686905478 steps=  744 RMS= 0.95538E-03 Markov E=    -404.7547840     t=   115895.8
Qu      29615 E=     -404.7548030943 steps=  348 RMS= 0.89174E-03 Markov E=    -404.7547840     t=   115896.7
Qu      29616 E=     -406.3529153838 steps=  505 RMS= 0.88683E-03 Markov E=    -404.7548031     t=   115898.2
Qu      29617 E=     -399.8393488455 steps=  593 RMS= 0.95260E-03 Markov E=    -406.3529154     t=   115900.1
Qu      29618 E=     -399.7941972966 steps=  869 RMS= 0.91971E-03 Markov E=    -406.3529154     t=   115903.1
Qu      29619 E=     -397.6031727021 steps=  759 RMS= 0.76400E-03 Markov E=    -406.3529154     t=   115905.7
Qu      29620 E=     -406.3529221590 steps=  474 RMS= 0.90252E-03 Markov E=    -406.3529154     t=   115907.1
Qu      29621 E=     -395.7511725706 steps=  638 RMS= 0.66254E-03 Markov E=    -406.3529222     t=   115909.2
Qu      29622 E=     -407.3644111794 steps=  584 RMS= 0.97466E-03 Markov E=    -406.3529222     t=   115911.0
Qu      29623 E=     -399.4698870022 steps=  884 RMS= 0.85971E-03 Markov E=    -407.3644112     t=   115914.1
Qu      29624 E=     -407.3644322937 steps= 1003 RMS= 0.41355E-03 Markov E=    -407.3644112     t=   115917.8
Qu      29625 E=     -406.4142803161 steps=  431 RMS= 0.94480E-03 Markov E=    -407.3644323     t=   115919.0
Qu      29626 E=     -407.3644106977 steps=  384 RMS= 0.73165E-03 Markov E=    -407.3644323     t=   115920.0
Qu      29627 E=     -401.7956826988 steps=  439 RMS= 0.95483E-03 Markov E=    -407.3644107     t=   115921.3
Qu      29628 E=     2087.4804022856 steps=  984 RMS= 0.68066E-03 Markov E=    -407.3644107     t=   115924.9
Qu      29629 E=     -403.5168566740 steps=  684 RMS= 0.84588E-03 Markov E=    -407.3644107     t=   115927.1
Qu      29630 E=     -395.2268387043 steps=  635 RMS= 0.90485E-03 Markov E=    -407.3644107     t=   115929.2
Qu      29631 E=     -406.4179602086 steps=  720 RMS= 0.98096E-03 Markov E=    -407.3644107     t=   115931.6
WARNING - Quench   29632  did not converge
Qu      29632 E=  1033959.7664932960 steps=10000 RMS=  2.7385     Markov E=    -406.4179602     t=   115976.7
Qu      29633 E=     -407.3644235711 steps= 1133 RMS= 0.90310E-03 Markov E=    -406.4179602     t=   115980.7
Qu      29634 E=     -407.3644037111 steps=  549 RMS= 0.98362E-03 Markov E=    -407.3644236     t=   115982.4
Qu      29635 E=     -391.3774151579 steps=  799 RMS= 0.92178E-03 Markov E=    -407.3644037     t=   115985.0
Qu      29636 E=     -407.3714382632 steps=  594 RMS= 0.78593E-03 Markov E=    -407.3644037     t=   115986.9
Qu      29637 E=     -402.2365030161 steps=  672 RMS= 0.82827E-03 Markov E=    -407.3714383     t=   115989.2
Qu      29638 E=     -405.1718943009 steps=  490 RMS= 0.99131E-03 Markov E=    -407.3714383     t=   115990.6
Qu      29639 E=     -407.3650853648 steps=  665 RMS= 0.96800E-03 Markov E=    -407.3714383     t=   115992.8
Qu      29640 E=     -406.1834576742 steps=  531 RMS= 0.99519E-03 Markov E=    -407.3650854     t=   115994.4
Qu      29641 E=     3320.8921270003 steps=  831 RMS= 0.75097E-03 Markov E=    -407.3650854     t=   115997.3
Qu      29642 E=     -374.1112901236 steps=  773 RMS= 0.88071E-03 Markov E=    -407.3650854     t=   115999.9
Qu      29643 E=     -407.3643962733 steps=  439 RMS= 0.84012E-03 Markov E=    -407.3650854     t=   116001.1
WARNING - Quench   29644  did not converge
Qu      29644 E=  1555120.8694473180 steps=10000 RMS=  4.3588     Markov E=    -407.3643963     t=   116045.0
Qu      29645 E=     -401.8177861777 steps=  686 RMS= 0.90788E-03 Markov E=    -407.3643963     t=   116047.3
Qu      29646 E=     -390.3829620515 steps=  593 RMS= 0.92652E-03 Markov E=    -407.3643963     t=   116049.2
Qu      29647 E=     -400.4272678490 steps=  470 RMS= 0.94954E-03 Markov E=    -407.3643963     t=   116050.6
Qu      29648 E=     -399.6942800339 steps=  751 RMS= 0.82688E-03 Markov E=    -407.3643963     t=   116053.1
Qu      29649 E=     -401.9589081123 steps=  826 RMS= 0.89499E-03 Markov E=    -407.3643963     t=   116055.9
Qu      29650 E=     -401.3981478324 steps=  573 RMS= 0.97007E-03 Markov E=    -407.3643963     t=   116057.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      29651 E=     -407.4150449411 steps=  498 RMS= 0.80810E-03 Markov E=    -407.3643963     t=   116059.2
Qu      29652 E=     -407.3644041823 steps=  502 RMS= 0.82401E-03 Markov E=    -407.4150449     t=   116060.7
Qu      29653 E=     -398.4969895108 steps=  650 RMS= 0.93051E-03 Markov E=    -407.3644042     t=   116062.8
Qu      29654 E=     -388.0450377365 steps=  895 RMS= 0.56747E-03 Markov E=    -407.3644042     t=   116066.1
Qu      29655 E=     -405.7664539041 steps=  819 RMS= 0.98368E-03 Markov E=    -407.3644042     t=   116069.0
Qu      29656 E=     5746.1517563813 steps=  742 RMS= 0.99661E-03 Markov E=    -405.7664539     t=   116071.5
Qu      29657 E=     -400.8262421168 steps=  722 RMS= 0.88044E-03 Markov E=    -405.7664539     t=   116073.9
Qu      29658 E=     -405.3023358637 steps=  731 RMS= 0.94596E-03 Markov E=    -405.7664539     t=   116076.5
Qu      29659 E=     -407.3644220561 steps=  518 RMS= 0.96696E-03 Markov E=    -405.7664539     t=   116078.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29660  did not converge
Qu      29660 E=   707876.3047548863 steps= 6305 RMS= 0.24914E-02 Markov E=    -407.3644221     t=   116106.1
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      29661 E=     2968.6879230290 steps=  842 RMS= 0.94458E-03 Markov E=    -407.3644221     t=   116109.0
Qu      29662 E=     2081.1157917143 steps=  906 RMS= 0.87429E-03 Markov E=    -407.3644221     t=   116112.3
Qu      29663 E=     -393.5164439232 steps=  681 RMS= 0.77554E-03 Markov E=    -407.3644221     t=   116114.6
Qu      29664 E=     -407.3288265199 steps=  804 RMS= 0.97420E-03 Markov E=    -407.3644221     t=   116117.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29665  did not converge
Qu      29665 E=  1548245.6202904610 steps= 8658 RMS= 0.41013E-01 Markov E=    -407.3288265     t=   116156.0
Qu      29666 E=     -395.9674773726 steps=  668 RMS= 0.75859E-03 Markov E=    -407.3288265     t=   116158.2
Qu      29667 E=     -405.7664821086 steps=  521 RMS= 0.98921E-03 Markov E=    -407.3288265     t=   116159.7
Qu      29668 E=     -402.0038752382 steps=  587 RMS= 0.97172E-03 Markov E=    -407.3288265     t=   116161.6
Qu      29669 E=     -396.9616020397 steps=  973 RMS= 0.91301E-03 Markov E=    -407.3288265     t=   116164.9
Qu      29670 E=     3304.1853318713 steps=  905 RMS= 0.70178E-03 Markov E=    -407.3288265     t=   116168.1
Qu      29671 E=     -406.8996464549 steps=  478 RMS= 0.97906E-03 Markov E=    -407.3288265     t=   116169.5
Qu      29672 E=     -391.3196545229 steps=  845 RMS= 0.62930E-03 Markov E=    -406.8996465     t=   116172.4
Qu      29673 E=     -398.6935024765 steps=  697 RMS= 0.68932E-03 Markov E=    -406.8996465     t=   116174.7
Qu      29674 E=     -405.3023504823 steps=  585 RMS= 0.99314E-03 Markov E=    -406.8996465     t=   116176.6
Qu      29675 E=     -394.6383766561 steps=  570 RMS= 0.93062E-03 Markov E=    -406.8996465     t=   116178.3
Qu      29676 E=     -393.9701129980 steps=  775 RMS= 0.96656E-03 Markov E=    -406.8996465     t=   116180.8
Qu      29677 E=     -397.2844428779 steps=  545 RMS= 0.74596E-03 Markov E=    -406.8996465     t=   116182.5
Qu      29678 E=     -401.3524495469 steps=  416 RMS= 0.72372E-03 Markov E=    -406.8996465     t=   116183.6
Qu      29679 E=     -406.8997178753 steps=  465 RMS= 0.59541E-03 Markov E=    -406.8996465     t=   116184.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29680  did not converge
Qu      29680 E=   606530.5160137216 steps= 6536 RMS= 0.64394E-02 Markov E=    -406.8997179     t=   116214.0
Qu      29681 E=     -386.2527002698 steps= 1251 RMS= 0.88410E-03 Markov E=    -406.8997179     t=   116218.8
Qu      29682 E=     -394.9936164232 steps=  749 RMS= 0.97508E-03 Markov E=    -406.8997179     t=   116221.3
Qu      29683 E=     -402.7607311105 steps=  672 RMS= 0.80350E-03 Markov E=    -406.8997179     t=   116223.6
Qu      29684 E=     -406.8997043932 steps=  718 RMS= 0.91936E-03 Markov E=    -406.8997179     t=   116226.0
Qu      29685 E=     -398.4718661566 steps=  499 RMS= 0.96166E-03 Markov E=    -406.8997044     t=   116227.4
Qu      29686 E=     3316.6176240174 steps=  770 RMS= 0.85795E-03 Markov E=    -406.8997044     t=   116230.0
Qu      29687 E=     -407.3643681802 steps=  440 RMS= 0.84334E-03 Markov E=    -406.8997044     t=   116231.2
Qu      29688 E=     -405.7664799861 steps=  670 RMS= 0.94110E-03 Markov E=    -407.3643682     t=   116233.5
Qu      29689 E=     -398.2424632973 steps=  860 RMS= 0.99631E-03 Markov E=    -407.3643682     t=   116236.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29690  did not converge
Qu      29690 E=     4559.8026454364 steps=  986 RMS= 0.13215E-01 Markov E=    -407.3643682     t=   116240.2
Qu      29691 E=     -400.8667201902 steps=  706 RMS= 0.67376E-03 Markov E=    -407.3643682     t=   116242.6
Qu      29692 E=     1551.6160196689 steps=  757 RMS= 0.97161E-03 Markov E=    -407.3643682     t=   116245.2
Qu      29693 E=     -393.6236829879 steps=  808 RMS= 0.75973E-03 Markov E=    -407.3643682     t=   116247.9
Qu      29694 E=     -407.3644074645 steps=  488 RMS= 0.95194E-03 Markov E=    -407.3643682     t=   116249.3
Qu      29695 E=     -405.7664733006 steps=  480 RMS= 0.83255E-03 Markov E=    -407.3644075     t=   116250.7
Qu      29696 E=     -398.1838066722 steps=  546 RMS= 0.92792E-03 Markov E=    -407.3644075     t=   116252.3
Qu      29697 E=     -390.9718590341 steps=  696 RMS= 0.95943E-03 Markov E=    -407.3644075     t=   116254.7
Qu      29698 E=     -407.3642425580 steps=  623 RMS= 0.71773E-03 Markov E=    -407.3644075     t=   116256.7
Qu      29699 E=     -407.3680333173 steps=  935 RMS= 0.97143E-03 Markov E=    -407.3642426     t=   116260.0
Qu      29700 E=     -407.3643560091 steps=  686 RMS= 0.90895E-03 Markov E=    -407.3680333     t=   116262.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      29701 E=     -393.5704652605 steps= 1057 RMS= 0.87945E-03 Markov E=    -407.3643560     t=   116266.3
Qu      29702 E=     -403.2198969452 steps=  526 RMS= 0.75318E-03 Markov E=    -407.3643560     t=   116267.9
Qu      29703 E=     3273.8560755535 steps= 1069 RMS= 0.75375E-03 Markov E=    -407.3643560     t=   116271.9
Qu      29704 E=     -404.2060391892 steps=  496 RMS= 0.76077E-03 Markov E=    -407.3643560     t=   116273.3
Qu      29705 E=     2092.1235831707 steps=  848 RMS= 0.80401E-03 Markov E=    -407.3643560     t=   116276.4
Qu      29706 E=     -407.3644362554 steps=  499 RMS= 0.96402E-03 Markov E=    -407.3643560     t=   116277.9
Qu      29707 E=     -407.3643689512 steps=  586 RMS= 0.67086E-03 Markov E=    -407.3644363     t=   116279.8
Qu      29708 E=     -405.7664901014 steps=  574 RMS= 0.57288E-03 Markov E=    -407.3643690     t=   116281.6
WARNING - Quench   29709  did not converge
Qu      29709 E=  1010502.2131049150 steps=10000 RMS=  4.9629     Markov E=    -407.3643690     t=   116326.0
Qu      29710 E=     -406.4142759957 steps=  475 RMS= 0.95272E-03 Markov E=    -407.3643690     t=   116327.4
Qu      29711 E=     -389.5436022732 steps=  765 RMS= 0.97673E-03 Markov E=    -407.3643690     t=   116330.1
Qu      29712 E=     -381.4565069764 steps=  783 RMS= 0.86941E-03 Markov E=    -407.3643690     t=   116332.8
Qu      29713 E=     -395.6311857783 steps=  681 RMS= 0.85564E-03 Markov E=    -407.3643690     t=   116335.0
Qu      29714 E=     -406.4142401260 steps=  664 RMS= 0.99171E-03 Markov E=    -407.3643690     t=   116337.1
Qu      29715 E=     -407.3281904687 steps=  728 RMS= 0.79309E-03 Markov E=    -406.4142401     t=   116339.6
Qu      29716 E=     -407.3644009094 steps=  538 RMS= 0.95653E-03 Markov E=    -407.3281905     t=   116341.2
Qu      29717 E=   151826.0519939253 steps= 5766 RMS= 0.80616E-03 Markov E=    -407.3644009     t=   116365.8
Qu      29718 E=     -406.4143019922 steps=  485 RMS= 0.95704E-03 Markov E=    -407.3644009     t=   116367.2
Qu      29719 E=     -407.3643812225 steps=  365 RMS= 0.95846E-03 Markov E=    -407.3644009     t=   116368.2
Qu      29720 E=     -397.7473048650 steps=  702 RMS= 0.74695E-03 Markov E=    -407.3643812     t=   116370.5
Qu      29721 E=     -407.3643846463 steps=  433 RMS= 0.87251E-03 Markov E=    -407.3643812     t=   116371.7
Qu      29722 E=     -392.6490481347 steps=  933 RMS= 0.76985E-03 Markov E=    -407.3643846     t=   116374.9
Qu      29723 E=     -400.9477398686 steps= 1027 RMS= 0.90780E-03 Markov E=    -407.3643846     t=   116378.5
Qu      29724 E=     -402.0038411028 steps=  539 RMS= 0.86539E-03 Markov E=    -407.3643846     t=   116380.2
Qu      29725 E=     -407.3644038625 steps=  396 RMS= 0.98919E-03 Markov E=    -407.3643846     t=   116381.3
Qu      29726 E=     -405.7649294027 steps=  749 RMS= 0.96661E-03 Markov E=    -407.3644039     t=   116383.8
Qu      29727 E=     -404.5855857291 steps=  858 RMS= 0.91558E-03 Markov E=    -407.3644039     t=   116386.9
Qu      29728 E=     -404.3161701096 steps=  770 RMS= 0.92496E-03 Markov E=    -407.3644039     t=   116389.6
Qu      29729 E=     -404.3162127798 steps=  461 RMS= 0.90934E-03 Markov E=    -404.3161701     t=   116390.9
Qu      29730 E=     5063.5000595182 steps=  741 RMS= 0.88091E-03 Markov E=    -404.3162128     t=   116393.5
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      29731 E=     -400.2096545248 steps=  578 RMS= 0.92225E-03 Markov E=    -404.3162128     t=   116395.3
Qu      29732 E=     -404.3162291466 steps=  902 RMS= 0.94142E-03 Markov E=    -404.3162128     t=   116398.6
Qu      29733 E=     -400.4923117991 steps=  814 RMS= 0.76623E-03 Markov E=    -404.3162291     t=   116401.4
Qu      29734 E=     -397.9061210967 steps=  949 RMS= 0.85204E-03 Markov E=    -404.3162291     t=   116404.8
Qu      29735 E=     -404.3162070983 steps=  650 RMS= 0.92353E-03 Markov E=    -404.3162291     t=   116407.0
Qu      29736 E=     -406.8997227048 steps=  615 RMS= 0.98643E-03 Markov E=    -404.3162071     t=   116408.9
Qu      29737 E=     -400.7247327821 steps=  857 RMS= 0.80224E-03 Markov E=    -406.8997227     t=   116411.9
Qu      29738 E=     -406.8997328997 steps=  622 RMS= 0.87688E-03 Markov E=    -406.8997227     t=   116413.9
Qu      29739 E=     -402.7606655761 steps=  638 RMS= 0.98248E-03 Markov E=    -406.8997329     t=   116416.0
Qu      29740 E=     -406.8996657950 steps=  378 RMS= 0.95400E-03 Markov E=    -406.8997329     t=   116417.0
Qu      29741 E=     -395.6288316342 steps=  836 RMS= 0.95324E-03 Markov E=    -406.8996658     t=   116419.7
Qu      29742 E=     -406.8997167311 steps=  398 RMS= 0.82233E-03 Markov E=    -406.8996658     t=   116420.8
Qu      29743 E=     -393.1934535228 steps=  625 RMS= 0.70697E-03 Markov E=    -406.8997167     t=   116422.8
WARNING - Quench   29744  did not converge
Qu      29744 E=  1863989.5727724260 steps=10000 RMS= 0.80255     Markov E=    -406.8997167     t=   116468.4
Qu      29745 E=     -399.9944720464 steps=  497 RMS= 0.82218E-03 Markov E=    -406.8997167     t=   116469.9
Qu      29746 E=     -406.8997106372 steps=  441 RMS= 0.74422E-03 Markov E=    -406.8997167     t=   116471.1
Qu      29747 E=     -387.2382636810 steps=  538 RMS= 0.92910E-03 Markov E=    -406.8997106     t=   116472.8
Qu      29748 E=     -404.1730931792 steps=  629 RMS= 0.93716E-03 Markov E=    -406.8997106     t=   116474.8
Qu      29749 E=     -405.3093080889 steps=  747 RMS= 0.83949E-03 Markov E=    -406.8997106     t=   116477.4
Qu      29750 E=     -398.6105367874 steps=  616 RMS= 0.87892E-03 Markov E=    -405.3093081     t=   116479.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      29751 E=     -405.3023377470 steps=  502 RMS= 0.74909E-03 Markov E=    -405.3093081     t=   116480.8
Qu      29752 E=     -405.3023396689 steps=  589 RMS= 0.91239E-03 Markov E=    -405.3093081     t=   116482.7
Qu      29753 E=     -405.3092808683 steps=  832 RMS= 0.85279E-03 Markov E=    -405.3023397     t=   116485.6
Qu      29754 E=     -405.3024933679 steps=  643 RMS= 0.82269E-03 Markov E=    -405.3092809     t=   116487.7
Qu      29755 E=     -398.3320032029 steps=  816 RMS= 0.81125E-03 Markov E=    -405.3024934     t=   116490.4
Qu      29756 E=     -406.8997193365 steps=  877 RMS= 0.90259E-03 Markov E=    -405.3024934     t=   116493.5
Qu      29757 E=     -396.0979313898 steps=  462 RMS= 0.99642E-03 Markov E=    -406.8997193     t=   116494.9
Qu      29758 E=     -400.9539780766 steps=  701 RMS= 0.65403E-03 Markov E=    -406.8997193     t=   116497.2
Qu      29759 E=     -406.8996837220 steps=  556 RMS= 0.99874E-03 Markov E=    -406.8997193     t=   116498.9
Qu      29760 E=     -398.3116884553 steps=  806 RMS= 0.99978E-03 Markov E=    -406.8996837     t=   116501.7
Qu      29761 E=     -380.1758895223 steps=  689 RMS= 0.88761E-03 Markov E=    -406.8996837     t=   116504.0
Qu      29762 E=     -406.8996555975 steps=  492 RMS= 0.96234E-03 Markov E=    -406.8996837     t=   116505.4
Qu      29763 E=     -406.8774745806 steps=  683 RMS= 0.91757E-03 Markov E=    -406.8996556     t=   116507.7
Qu      29764 E=     -392.8189518157 steps=  919 RMS= 0.87203E-03 Markov E=    -406.8774746     t=   116511.7
Qu      29765 E=     -394.0754399307 steps=  862 RMS= 0.90432E-03 Markov E=    -406.8774746     t=   116515.5
Qu      29766 E=     -407.7556003172 steps=  622 RMS= 0.66091E-03 Markov E=    -406.8774746     t=   116517.9
Qu      29767 E=     -407.7556027493 steps=  585 RMS= 0.89326E-03 Markov E=    -407.7556003     t=   116520.1
Qu      29768 E=     -397.9815967095 steps=  527 RMS= 0.90862E-03 Markov E=    -407.7556027     t=   116522.0
Qu      29769 E=     -407.7555893968 steps=  394 RMS= 0.57040E-03 Markov E=    -407.7556027     t=   116523.2
Qu      29770 E=     -399.0036860002 steps=  454 RMS= 0.81513E-03 Markov E=    -407.7555894     t=   116524.7
Qu      29771 E=     -403.0650400876 steps=  631 RMS= 0.83230E-03 Markov E=    -407.7555894     t=   116527.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29772  did not converge
Qu      29772 E=   561460.3379901170 steps=  126 RMS=  16081.     Markov E=    -407.7555894     t=   116528.5
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      29773 E=     -400.4813875101 steps=  784 RMS= 0.97235E-03 Markov E=    -407.7555894     t=   116531.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29774  did not converge
Qu      29774 E=   603024.1598007675 steps= 7741 RMS= 0.36098E-02 Markov E=    -407.7555894     t=   116575.6
THR  10 in SEG  1 has failed the amide bond check with angle70.768 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      29775 E=     -407.7555650568 steps=  422 RMS= 0.98450E-03 Markov E=    -407.7555894     t=   116576.9
Qu      29776 E=     -407.8119413615 steps=  763 RMS= 0.82240E-03 Markov E=    -407.7555651     t=   116580.0
Qu      29777 E=     -407.7555982182 steps=  697 RMS= 0.99043E-03 Markov E=    -407.8119414     t=   116582.8
Qu      29778 E=     -407.7555881571 steps=  369 RMS= 0.87306E-03 Markov E=    -407.7555982     t=   116583.8
Qu      29779 E=     -401.7997078117 steps=  634 RMS= 0.78280E-03 Markov E=    -407.7555882     t=   116586.3
Qu      29780 E=     -400.9883251041 steps=  677 RMS= 0.88434E-03 Markov E=    -407.7555882     t=   116589.0
Qu      29781 E=     -407.7555710583 steps=  387 RMS= 0.97742E-03 Markov E=    -407.7555882     t=   116590.1
Qu      29782 E=     -385.1419810486 steps=  812 RMS= 0.65600E-03 Markov E=    -407.7555711     t=   116593.5
Qu      29783 E=     -384.8808335730 steps= 1023 RMS= 0.86744E-03 Markov E=    -407.7555711     t=   116597.8
Qu      29784 E=     -399.9303265622 steps=  825 RMS= 0.36151E-03 Markov E=    -407.7555711     t=   116601.4
Qu      29785 E=     -401.2035515685 steps=  820 RMS= 0.79416E-03 Markov E=    -407.7555711     t=   116604.9
Qu      29786 E=     -407.7305263452 steps=  580 RMS= 0.98459E-03 Markov E=    -407.7555711     t=   116607.1
Qu      29787 E=     -407.7305215382 steps=  419 RMS= 0.99657E-03 Markov E=    -407.7305263     t=   116608.5
Qu      29788 E=     -389.8877202986 steps=  607 RMS= 0.81749E-03 Markov E=    -407.7305215     t=   116610.7
Qu      29789 E=     2972.7998623692 steps=  914 RMS= 0.63290E-03 Markov E=    -407.7305215     t=   116614.8
Qu      29790 E=     -407.7304917017 steps=  360 RMS= 0.99128E-03 Markov E=    -407.7305215     t=   116615.8
Qu      29791 E=     -398.8588368854 steps=  513 RMS= 0.93449E-03 Markov E=    -407.7304917     t=   116617.6
Qu      29792 E=     -404.0517177100 steps=  428 RMS= 0.88027E-03 Markov E=    -407.7304917     t=   116618.9
Qu      29793 E=     -401.1136261492 steps=  541 RMS= 0.98146E-03 Markov E=    -407.7304917     t=   116620.9
Qu      29794 E=     -387.1581384459 steps=  586 RMS= 0.91701E-03 Markov E=    -407.7304917     t=   116623.0
Qu      29795 E=     -393.4617617060 steps=  739 RMS= 0.91352E-03 Markov E=    -407.7304917     t=   116625.9
Qu      29796 E=     -407.7305320361 steps=  572 RMS= 0.69273E-03 Markov E=    -407.7304917     t=   116628.1
Qu      29797 E=     -384.1228817654 steps= 1062 RMS= 0.79465E-03 Markov E=    -407.7305320     t=   116632.5
Qu      29798 E=     2093.9228654264 steps=  701 RMS= 0.85317E-03 Markov E=    -407.7305320     t=   116635.4
Qu      29799 E=     -401.5592094627 steps=  581 RMS= 0.81199E-03 Markov E=    -407.7305320     t=   116637.6
Qu      29800 E=     -393.9990316989 steps=  510 RMS= 0.83516E-03 Markov E=    -407.7305320     t=   116639.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      29801 E=     -387.6202924672 steps=  542 RMS= 0.90439E-03 Markov E=    -407.7305320     t=   116641.3
Qu      29802 E=     -407.7555943840 steps=  511 RMS= 0.81904E-03 Markov E=    -407.7305320     t=   116643.1
Qu      29803 E=     -390.9195834979 steps=  652 RMS= 0.58638E-03 Markov E=    -407.7555944     t=   116645.6
Qu      29804 E=   148957.8687943581 steps= 5519 RMS= 0.70029E-03 Markov E=    -407.7555944     t=   116676.5
Qu      29805 E=     -407.7305167087 steps=  589 RMS= 0.81597E-03 Markov E=    -407.7555944     t=   116678.8
Qu      29806 E=     -401.8197803176 steps=  786 RMS= 0.75612E-03 Markov E=    -407.7305167     t=   116682.1
Qu      29807 E=     -388.0966111910 steps=  754 RMS= 0.54669E-03 Markov E=    -407.7305167     t=   116685.2
Qu      29808 E=     -407.7555612807 steps=  381 RMS= 0.96491E-03 Markov E=    -407.7305167     t=   116686.3
Qu      29809 E=     -405.3234865223 steps=  876 RMS= 0.79732E-03 Markov E=    -407.7555613     t=   116690.3
Qu      29810 E=     -401.9554057043 steps=  617 RMS= 0.93899E-03 Markov E=    -407.7555613     t=   116692.6
Qu      29811 E=     -395.3944208247 steps=  557 RMS= 0.86092E-03 Markov E=    -407.7555613     t=   116694.7
Qu      29812 E=     -407.7555993215 steps=  585 RMS= 0.88605E-03 Markov E=    -407.7555613     t=   116696.9
Qu      29813 E=     -407.7346659892 steps=  664 RMS= 0.83910E-03 Markov E=    -407.7555993     t=   116699.6
Qu      29814 E=     -387.7526196029 steps=  606 RMS= 0.95446E-03 Markov E=    -407.7346660     t=   116701.9
Qu      29815 E=     -399.3129193618 steps=  879 RMS= 0.97762E-03 Markov E=    -407.7346660     t=   116705.6
Qu      29816 E=     -390.3875092013 steps=  874 RMS= 0.95106E-03 Markov E=    -407.7346660     t=   116709.3
Qu      29817 E=     -407.7555705917 steps=  452 RMS= 0.94570E-03 Markov E=    -407.7346660     t=   116710.8
Qu      29818 E=     -400.1288164693 steps=  437 RMS= 0.84301E-03 Markov E=    -407.7555706     t=   116712.2
Qu      29819 E=     -401.9405311215 steps=  673 RMS= 0.96197E-03 Markov E=    -407.7555706     t=   116714.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29820  did not converge
Qu      29820 E=     -378.5678142186 steps=  998 RMS= 0.15201E-02 Markov E=    -407.7555706     t=   116719.5
Qu      29821 E=     -405.3186376041 steps=  495 RMS= 0.97733E-03 Markov E=    -407.7555706     t=   116721.1
Qu      29822 E=     -404.8527784881 steps=  782 RMS= 0.89513E-03 Markov E=    -405.3186376     t=   116724.4
Qu      29823 E=     -400.4784030605 steps=  698 RMS= 0.79476E-03 Markov E=    -404.8527785     t=   116727.2
Qu      29824 E=     -404.8438357029 steps=  391 RMS= 0.99950E-03 Markov E=    -404.8527785     t=   116728.4
Qu      29825 E=     -404.8974544506 steps=  491 RMS= 0.98997E-03 Markov E=    -404.8438357     t=   116730.0
Qu      29826 E=     -398.7630668940 steps=  443 RMS= 0.89755E-03 Markov E=    -404.8974545     t=   116731.5
Qu      29827 E=     -401.7961343943 steps=  735 RMS= 0.80044E-03 Markov E=    -404.8974545     t=   116734.5
Qu      29828 E=     -401.2035443632 steps=  644 RMS= 0.94009E-03 Markov E=    -404.8974545     t=   116736.9
Qu      29829 E=     -405.3270995050 steps=  685 RMS= 0.83785E-03 Markov E=    -404.8974545     t=   116739.6
Qu      29830 E=     -400.6958462860 steps=  793 RMS= 0.94245E-03 Markov E=    -405.3270995     t=   116742.9
Qu      29831 E=     -385.4478069094 steps=  788 RMS= 0.79779E-03 Markov E=    -405.3270995     t=   116746.2
Qu      29832 E=     -396.1802292601 steps= 1013 RMS= 0.48419E-03 Markov E=    -405.3270995     t=   116750.6
Qu      29833 E=     -378.6658640165 steps=  860 RMS= 0.77502E-03 Markov E=    -405.3270995     t=   116754.2
Qu      29834 E=     -395.1176358347 steps= 1014 RMS= 0.88212E-03 Markov E=    -405.3270995     t=   116758.7
Qu      29835 E=     -400.3970226525 steps=  832 RMS= 0.77471E-03 Markov E=    -405.3270995     t=   116762.3
Qu      29836 E=     -400.0458396651 steps=  661 RMS= 0.88970E-03 Markov E=    -405.3270995     t=   116764.9
Qu      29837 E=     -396.7823688814 steps=  731 RMS= 0.83302E-03 Markov E=    -405.3270995     t=   116767.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29838  did not converge
Qu      29838 E=   573271.1809255204 steps=  174 RMS=  59.631     Markov E=    -405.3270995     t=   116768.6
GLU   5 in SEG  1 has failed the amide bond check with angle60.112 IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
 AMIDE BOND CHECK FAILED - discarding structure
Qu      29839 E=     -407.7555819213 steps=  536 RMS= 0.93942E-03 Markov E=    -405.3270995     t=   116770.5
Qu      29840 E=     -397.2653072932 steps=  965 RMS= 0.82003E-03 Markov E=    -407.7555819     t=   116774.7
Qu      29841 E=     -405.1664699201 steps=  499 RMS= 0.90155E-03 Markov E=    -407.7555819     t=   116776.4
Qu      29842 E=     -397.8425359197 steps=  904 RMS= 0.84640E-03 Markov E=    -405.1664699     t=   116780.1
Qu      29843 E=     -399.5678502758 steps=  750 RMS= 0.94210E-03 Markov E=    -405.1664699     t=   116783.2
Qu      29844 E=     -405.3186550100 steps=  695 RMS= 0.79823E-03 Markov E=    -405.1664699     t=   116786.0
Qu      29845 E=     -405.2343543253 steps=  526 RMS= 0.92112E-03 Markov E=    -405.3186550     t=   116787.9
Qu      29846 E=     -405.3186307779 steps=  482 RMS= 0.82421E-03 Markov E=    -405.2343543     t=   116789.5
Qu      29847 E=     2068.8207275971 steps=  726 RMS= 0.95864E-03 Markov E=    -405.3186308     t=   116792.6
Qu      29848 E=     -384.9106076706 steps=  945 RMS= 0.96422E-03 Markov E=    -405.3186308     t=   116796.4
Qu      29849 E=     -405.1664742190 steps=  774 RMS= 0.99164E-03 Markov E=    -405.3186308     t=   116799.7
Qu      29850 E=     -394.0066017701 steps=  964 RMS= 0.91351E-03 Markov E=    -405.1664742     t=   116804.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      29851 E=     2970.0585813520 steps=  580 RMS= 0.77273E-03 Markov E=    -405.1664742     t=   116806.1
Qu      29852 E=     -405.5191279299 steps=  669 RMS= 0.99488E-03 Markov E=    -405.1664742     t=   116808.8
Qu      29853 E=     -405.5191832054 steps=  389 RMS= 0.89073E-03 Markov E=    -405.5191279     t=   116809.9
Qu      29854 E=     -405.5515307048 steps=  756 RMS= 0.99602E-03 Markov E=    -405.5191832     t=   116813.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29855  did not converge
Qu      29855 E=  1161081.1877711330 steps=  670 RMS=  14447.     Markov E=    -405.5515307     t=   116816.4
THR  10 in SEG  1 has failed the amide bond check with angle-0.003 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      29856 E=     -405.5404172486 steps=  536 RMS= 0.98341E-03 Markov E=    -405.5515307     t=   116818.4
Qu      29857 E=     -407.7556007029 steps=  612 RMS= 0.62821E-03 Markov E=    -405.5404172     t=   116820.7
Qu      29858 E=     -400.4813465419 steps=  698 RMS= 0.98391E-03 Markov E=    -407.7556007     t=   116823.5
Qu      29859 E=     -399.1933972586 steps= 1164 RMS= 0.97990E-03 Markov E=    -407.7556007     t=   116828.9
Qu      29860 E=     -400.6300133324 steps=  386 RMS= 0.99699E-03 Markov E=    -399.1933973     t=   116830.0
Qu      29861 E=     6780.8053153233 steps=  832 RMS= 0.97178E-03 Markov E=    -400.6300133     t=   116833.6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      29862 E=     -395.7202005856 steps=  868 RMS= 0.96886E-03 Markov E=    -400.6300133     t=   116837.4
WARNING - Quench   29863  did not converge
Qu      29863 E=  1010000.0930459320 steps=10000 RMS=  3.5035     Markov E=    -400.6300133     t=   116893.0
Qu      29864 E=     -385.3492001007 steps=  862 RMS= 0.93821E-03 Markov E=    -400.6300133     t=   116896.5
Qu      29865 E=     -394.2898818805 steps=  772 RMS= 0.62911E-03 Markov E=    -400.6300133     t=   116899.7
Qu      29866 E=     -384.8065369109 steps= 1112 RMS= 0.80175E-03 Markov E=    -400.6300133     t=   116904.3
Qu      29867 E=     -399.0066571357 steps=  700 RMS= 0.75507E-03 Markov E=    -400.6300133     t=   116907.0
Qu      29868 E=     -395.2244102642 steps=  723 RMS= 0.40295E-03 Markov E=    -399.0066571     t=   116910.0
Qu      29869 E=     -388.6687057964 steps=  551 RMS= 0.72002E-03 Markov E=    -399.0066571     t=   116912.0
Qu      29870 E=     -391.9945322995 steps=  882 RMS= 0.99005E-03 Markov E=    -399.0066571     t=   116915.9
Qu      29871 E=     -392.1357238139 steps=  629 RMS= 0.98925E-03 Markov E=    -399.0066571     t=   116918.2
Qu      29872 E=     -399.0061600564 steps=  510 RMS= 0.90970E-03 Markov E=    -399.0066571     t=   116920.0
Qu      29873 E=     -401.3232603774 steps=  558 RMS= 0.77674E-03 Markov E=    -399.0061601     t=   116922.0
Qu      29874 E=     -392.1123213912 steps=  658 RMS= 0.86603E-03 Markov E=    -401.3232604     t=   116924.7
Qu      29875 E=     -401.3232236124 steps=  382 RMS= 0.99229E-03 Markov E=    -401.3232604     t=   116925.8
Qu      29876 E=     -395.4841209391 steps= 1042 RMS= 0.67383E-03 Markov E=    -401.3232236     t=   116930.6
Qu      29877 E=     -401.3409658727 steps=  585 RMS= 0.81135E-03 Markov E=    -401.3232236     t=   116932.8
Qu      29878 E=     -399.4457728007 steps=  611 RMS= 0.89065E-03 Markov E=    -401.3409659     t=   116935.3
Qu      29879 E=     -380.6263419265 steps=  618 RMS= 0.78713E-03 Markov E=    -401.3409659     t=   116937.7
Qu      29880 E=     -394.5443269682 steps=  506 RMS= 0.99734E-03 Markov E=    -401.3409659     t=   116939.4
WARNING - Quench   29881  did not converge
Qu      29881 E=  1466577.6841645060 steps=10000 RMS= 0.84120     Markov E=    -401.3409659     t=   116995.3
Qu      29882 E=     -403.6783423237 steps=  417 RMS= 0.89353E-03 Markov E=    -401.3409659     t=   116996.6
Qu      29883 E=     -401.8777065460 steps=  409 RMS= 0.97394E-03 Markov E=    -403.6783423     t=   116997.8
Qu      29884 E=     2087.0468230507 steps=  715 RMS= 0.91516E-03 Markov E=    -401.8777065     t=   117000.7
Qu      29885 E=     -387.4905465168 steps=  770 RMS= 0.72582E-03 Markov E=    -401.8777065     t=   117003.8
Qu      29886 E=     -394.6939964929 steps=  757 RMS= 0.78861E-03 Markov E=    -401.8777065     t=   117007.0
Qu      29887 E=     -402.1399502649 steps=  566 RMS= 0.81199E-03 Markov E=    -401.8777065     t=   117009.1
Qu      29888 E=     -395.2138670281 steps=  433 RMS= 0.99932E-03 Markov E=    -402.1399503     t=   117010.5
Qu      29889 E=     2082.0399573804 steps=  699 RMS= 0.93380E-03 Markov E=    -402.1399503     t=   117013.4
Qu      29890 E=     3320.9948207725 steps= 1469 RMS= 0.89664E-03 Markov E=    -402.1399503     t=   117020.2
Qu      29891 E=     -387.8571253314 steps=  797 RMS= 0.91722E-03 Markov E=    -402.1399503     t=   117023.6
Qu      29892 E=     -393.1543568420 steps=  691 RMS= 0.76446E-03 Markov E=    -402.1399503     t=   117026.3
Qu      29893 E=     -397.1109775715 steps=  588 RMS= 0.86119E-03 Markov E=    -402.1399503     t=   117028.5
Qu      29894 E=     -396.4853564265 steps=  756 RMS= 0.93715E-03 Markov E=    -402.1399503     t=   117031.5
Qu      29895 E=     -402.1399485304 steps=  663 RMS= 0.50849E-03 Markov E=    -402.1399503     t=   117034.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29896  did not converge
Qu      29896 E=     3282.3733552539 steps=  989 RMS= 0.64793E-01 Markov E=    -402.1399485     t=   117038.6
Qu      29897 E=     -400.3659333020 steps=  551 RMS= 0.95007E-03 Markov E=    -402.1399485     t=   117040.5
Qu      29898 E=     -380.9420337352 steps=  557 RMS= 0.87958E-03 Markov E=    -402.1399485     t=   117042.5
Qu      29899 E=     -388.3856525701 steps=  756 RMS= 0.89853E-03 Markov E=    -402.1399485     t=   117045.6
Qu      29900 E=     -400.7833404723 steps=  487 RMS= 0.87745E-03 Markov E=    -402.1399485     t=   117047.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29901  did not converge
Qu      29901 E=      867.7693256276 steps=  252 RMS=  12625.     Markov E=    -402.1399485     t=   117050.6
TRP  11 in SEG  1 has failed the amide bond check with angle62.612 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      29902 E=     -400.7087772267 steps=  764 RMS= 0.78005E-03 Markov E=    -402.1399485     t=   117053.9
Qu      29903 E=     -395.0420230803 steps=  587 RMS= 0.89017E-03 Markov E=    -402.1399485     t=   117056.1
Qu      29904 E=     -402.1399089547 steps=  414 RMS= 0.86827E-03 Markov E=    -402.1399485     t=   117057.4
Qu      29905 E=     -402.1399341050 steps=  426 RMS= 0.54105E-03 Markov E=    -402.1399090     t=   117058.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29906  did not converge
Qu      29906 E=     -391.4274971093 steps=  990 RMS= 0.12081     Markov E=    -402.1399341     t=   117063.2
Qu      29907 E=     -399.6247272298 steps=  886 RMS= 0.94158E-03 Markov E=    -402.1399341     t=   117067.2
Qu      29908 E=     -395.9822406433 steps=  905 RMS= 0.98280E-03 Markov E=    -402.1399341     t=   117071.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29909  did not converge
Qu      29909 E=     -382.9507281799 steps=  995 RMS= 0.33181E-01 Markov E=    -402.1399341     t=   117075.4
Qu      29910 E=     -392.6646149151 steps=  579 RMS= 0.94731E-03 Markov E=    -402.1399341     t=   117077.6
Qu      29911 E=     -394.0647552192 steps=  505 RMS= 0.93832E-03 Markov E=    -402.1399341     t=   117079.4
Qu      29912 E=     -395.0228877987 steps=  769 RMS= 0.99106E-03 Markov E=    -402.1399341     t=   117082.6
Qu      29913 E=     -392.6758472692 steps=  959 RMS= 0.65218E-03 Markov E=    -402.1399341     t=   117086.8
Qu      29914 E=     -392.1198890719 steps= 1023 RMS= 0.89345E-03 Markov E=    -402.1399341     t=   117091.2
Qu      29915 E=     -378.0361993844 steps=  661 RMS= 0.92223E-03 Markov E=    -402.1399341     t=   117093.8
Qu      29916 E=     -399.6124431267 steps=  583 RMS= 0.91584E-03 Markov E=    -402.1399341     t=   117096.0
Qu      29917 E=     -401.8777519159 steps=  591 RMS= 0.94520E-03 Markov E=    -402.1399341     t=   117098.2
Qu      29918 E=     -393.8856185160 steps=  533 RMS= 0.87008E-03 Markov E=    -401.8777519     t=   117100.1
Qu      29919 E=     3280.8138568224 steps= 1202 RMS= 0.99103E-03 Markov E=    -401.8777519     t=   117105.5
Qu      29920 E=     -400.8292870579 steps=  748 RMS= 0.98984E-03 Markov E=    -401.8777519     t=   117108.6
Qu      29921 E=     -398.6354715930 steps=  906 RMS= 0.74802E-03 Markov E=    -401.8777519     t=   117112.6
Qu      29922 E=     3279.6928037847 steps=  782 RMS= 0.74853E-03 Markov E=    -401.8777519     t=   117115.8
Qu      29923 E=     -399.4340033406 steps= 1044 RMS= 0.66648E-03 Markov E=    -401.8777519     t=   117120.7
Qu      29924 E=     -385.2377383608 steps=  827 RMS= 0.93370E-03 Markov E=    -401.8777519     t=   117124.2
Qu      29925 E=     -389.8260217099 steps=  743 RMS= 0.98807E-03 Markov E=    -401.8777519     t=   117127.2
Qu      29926 E=     -385.1903228058 steps=  752 RMS= 0.90657E-03 Markov E=    -401.8777519     t=   117130.4
Qu      29927 E=     -397.3994064185 steps=  579 RMS= 0.77688E-03 Markov E=    -401.8777519     t=   117132.5
Qu      29928 E=     -370.6288658915 steps=  802 RMS= 0.76573E-03 Markov E=    -401.8777519     t=   117135.7
Qu      29929 E=     2080.3242249264 steps=  677 RMS= 0.55714E-03 Markov E=    -401.8777519     t=   117138.4
Qu      29930 E=     -383.0366906546 steps=  774 RMS= 0.87710E-03 Markov E=    -401.8777519     t=   117141.7
Qu      29931 E=     -399.7308998187 steps=  573 RMS= 0.91573E-03 Markov E=    -401.8777519     t=   117143.9
WARNING - Quench   29932  did not converge
Qu      29932 E=  1068815.9594519510 steps=10000 RMS= 0.88797     Markov E=    -401.8777519     t=   117198.7
Qu      29933 E=     -395.3740619749 steps=  681 RMS= 0.93937E-03 Markov E=    -401.8777519     t=   117201.4
WARNING - Quench   29934  did not converge
Qu      29934 E=   977560.3844983844 steps=10000 RMS=  3.7564     Markov E=    -401.8777519     t=   117256.4
Qu      29935 E=     -382.4123621761 steps=  851 RMS= 0.94794E-03 Markov E=    -401.8777519     t=   117260.1
Qu      29936 E=     -398.6114982476 steps=  699 RMS= 0.94374E-03 Markov E=    -401.8777519     t=   117262.8
Qu      29937 E=     -385.8015129220 steps= 1158 RMS= 0.76799E-03 Markov E=    -401.8777519     t=   117268.0
Qu      29938 E=     -391.7788026253 steps=  689 RMS= 0.78598E-03 Markov E=    -401.8777519     t=   117270.6
Qu      29939 E=     -387.9560461586 steps=  603 RMS= 0.97257E-03 Markov E=    -401.8777519     t=   117272.9
Qu      29940 E=     -401.1579151942 steps=  888 RMS= 0.90679E-03 Markov E=    -401.8777519     t=   117276.8
Qu      29941 E=     -395.3154964271 steps=  680 RMS= 0.90716E-03 Markov E=    -401.8777519     t=   117279.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   29942  did not converge
Qu      29942 E=  1460415.1706110880 steps= 6620 RMS= 0.25424E-01 Markov E=    -401.8777519     t=   117317.4
Qu      29943 E=     -403.7196391093 steps=  668 RMS= 0.87802E-03 Markov E=    -401.8777519     t=   117320.1
Qu      29944 E=     -403.7182394016 steps=  488 RMS= 0.84031E-03 Markov E=    -403.7196391     t=   117321.7
Qu      29945 E=     -403.7182607307 steps=  401 RMS= 0.84271E-03 Markov E=    -403.7182394     t=   117322.9
Qu      29946 E=     -401.3723804322 steps=  526 RMS= 0.99836E-03 Markov E=    -403.7182607     t=   117324.8
Qu      29947 E=     -392.3021835950 steps=  761 RMS= 0.63646E-03 Markov E=    -403.7182607     t=   117327.9
Qu      29948 E=     -389.4106040913 steps=  932 RMS= 0.91677E-03 Markov E=    -403.7182607     t=   117331.8
Qu      29949 E=     -403.7704132129 steps=  558 RMS= 0.98541E-03 Markov E=    -403.7182607     t=   117333.9
Qu      29950 E=     -401.0734472558 steps=  848 RMS= 0.75702E-03 Markov E=    -403.7704132     t=   117337.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      29951 E=     2102.5080042193 steps=  665 RMS= 0.88389E-03 Markov E=    -403.7704132     t=   117340.3
Qu      29952 E=     -398.6003135147 steps=  703 RMS= 0.90459E-03 Markov E=    -403.7704132     t=   117343.2
Qu      29953 E=     -392.4058445404 steps=  756 RMS= 0.85809E-03 Markov E=    -403.7704132     t=   117346.3
Qu      29954 E=     -402.5771012295 steps=  931 RMS= 0.82629E-03 Markov E=    -403.7704132     t=   117350.3
Qu      29955 E=     -403.7704105488 steps=  408 RMS= 0.82025E-03 Markov E=    -403.7704132     t=   117351.5
Qu      29956 E=     -400.3456385609 steps=  816 RMS= 0.62349E-03 Markov E=    -403.7704105     t=   117354.9
Qu      29957 E=     -403.7704314456 steps=  392 RMS= 0.97897E-03 Markov E=    -403.7704105     t=   117356.1
Qu      29958 E=     -389.1098140214 steps=  548 RMS= 0.92694E-03 Markov E=    -403.7704314     t=   117358.0
Qu      29959 E=     -400.9726462081 steps=  571 RMS= 0.92318E-03 Markov E=    -403.7704314     t=   117360.1
Qu      29960 E=     -383.7358580743 steps=  682 RMS= 0.91148E-03 Markov E=    -403.7704314     t=   117362.8
Qu      29961 E=     -400.4023339856 steps=  567 RMS= 0.97282E-03 Markov E=    -403.7704314     t=   117364.8
Qu      29962 E=     -387.2028959822 steps=  540 RMS= 0.98558E-03 Markov E=    -403.7704314     t=   117366.7
Qu      29963 E=     -397.5942278477 steps=  760 RMS= 0.87278E-03 Markov E=    -403.7704314     t=   117369.8
Qu      29964 E=     -390.4822734931 steps=  729 RMS= 0.92525E-03 Markov E=    -403.7704314     t=   117372.6
Qu      29965 E=     -392.5216804984 steps=  913 RMS= 0.89786E-03 Markov E=    -403.7704314     t=   117376.6
Qu      29966 E=     -403.7309587827 steps=  664 RMS= 0.85504E-03 Markov E=    -403.7704314     t=   117379.2
Qu      29967 E=     -382.6583568252 steps=  860 RMS= 0.93163E-03 Markov E=    -403.7309588     t=   117382.9
Qu      29968 E=     -388.8984151965 steps=  649 RMS= 0.72740E-03 Markov E=    -403.7309588     t=   117385.5
Qu      29969 E=     2115.3633631464 steps=  684 RMS= 0.85998E-03 Markov E=    -403.7309588     t=   117388.2
Qu      29970 E=     -393.5904715325 steps=  585 RMS= 0.89081E-03 Markov E=    -403.7309588     t=   117390.4
Qu      29971 E=     -403.5221322486 steps=  864 RMS= 0.89072E-03 Markov E=    -403.7309588     t=   117394.2
Qu      29972 E=     -395.5957801818 steps=  770 RMS= 0.98359E-03 Markov E=    -403.5221322     t=   117397.4
Qu      29973 E=     -397.8331920120 steps=  554 RMS= 0.90919E-03 Markov E=    -403.5221322     t=   117399.4
Qu      29974 E=     -399.6960774298 steps=  692 RMS= 0.91768E-03 Markov E=    -403.5221322     t=   117402.2
Qu      29975 E=     -389.9357111473 steps=  647 RMS= 0.95295E-03 Markov E=    -403.5221322     t=   117404.7
Qu      29976 E=     -398.6545448230 steps=  564 RMS= 0.91933E-03 Markov E=    -403.5221322     t=   117406.8
Qu      29977 E=     -384.0129317855 steps=  969 RMS= 0.51880E-03 Markov E=    -403.5221322     t=   117411.2
Qu      29978 E=     -400.4023603468 steps=  652 RMS= 0.82664E-03 Markov E=    -403.5221322     t=   117413.8
Qu      29979 E=     -403.7363552795 steps=  526 RMS= 0.92788E-03 Markov E=    -403.5221322     t=   117415.6
Qu      29980 E=     -401.9711752901 steps=  604 RMS= 0.87430E-03 Markov E=    -403.7363553     t=   117417.9
Qu      29981 E=     -400.8048336134 steps=  591 RMS= 0.77754E-03 Markov E=    -403.7363553     t=   117420.1
Qu      29982 E=     -401.3723982691 steps=  579 RMS= 0.80094E-03 Markov E=    -403.7363553     t=   117422.2
Qu      29983 E=     -404.9666768169 steps=  620 RMS= 0.71862E-03 Markov E=    -403.7363553     t=   117424.7
Qu      29984 E=     -404.9274676574 steps=  461 RMS= 0.96386E-03 Markov E=    -404.9666768     t=   117426.2
Qu      29985 E=     -401.5868121841 steps=  749 RMS= 0.91856E-03 Markov E=    -404.9274677     t=   117429.3
Qu      29986 E=     -404.9666798955 steps=  487 RMS= 0.67837E-03 Markov E=    -404.9274677     t=   117431.0
Qu      29987 E=     -404.9666109215 steps=  396 RMS= 0.99716E-03 Markov E=    -404.9666799     t=   117432.2
Qu      29988 E=     -392.3004003971 steps=  842 RMS= 0.97760E-03 Markov E=    -404.9666109     t=   117435.8
Qu      29989 E=     -401.5868743541 steps=  591 RMS= 0.80210E-03 Markov E=    -404.9666109     t=   117438.1
Qu      29990 E=     -382.8932052800 steps=  902 RMS= 0.94411E-03 Markov E=    -401.5868744     t=   117442.1
Qu      29991 E=     -404.3701009531 steps=  529 RMS= 0.89277E-03 Markov E=    -401.5868744     t=   117444.0
Qu      29992 E=     -402.3898016972 steps=  765 RMS= 0.90289E-03 Markov E=    -404.3701010     t=   117447.1
Qu      29993 E=     -381.4561722000 steps=  817 RMS= 0.93222E-03 Markov E=    -404.3701010     t=   117450.5
Qu      29994 E=     -403.1587565560 steps=  689 RMS= 0.85960E-03 Markov E=    -404.3701010     t=   117453.3
Qu      29995 E=     3297.3786079141 steps= 1173 RMS= 0.88959E-03 Markov E=    -404.3701010     t=   117458.7
Qu      29996 E=     -392.3937393850 steps=  983 RMS= 0.81283E-03 Markov E=    -404.3701010     t=   117462.9
Qu      29997 E=     -405.4199490021 steps=  629 RMS= 0.92448E-03 Markov E=    -404.3701010     t=   117465.3
Qu      29998 E=     -395.2779563609 steps=  961 RMS= 0.68308E-03 Markov E=    -405.4199490     t=   117469.6
Qu      29999 E=     -384.0853893026 steps=  752 RMS= 0.98603E-03 Markov E=    -405.4199490     t=   117472.7
Qu      30000 E=     -393.6819449111 steps= 1042 RMS= 0.65311E-03 Markov E=    -405.4199490     t=   117477.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      30001 E=     -395.6856513037 steps=  933 RMS= 0.70972E-03 Markov E=    -405.4199490     t=   117481.7
Qu      30002 E=     -399.0340400131 steps=  670 RMS= 0.88126E-03 Markov E=    -405.4199490     t=   117484.4
Qu      30003 E=     -383.7528933988 steps=  502 RMS= 0.74484E-03 Markov E=    -405.4199490     t=   117486.1
Qu      30004 E=     -403.9235825717 steps=  672 RMS= 0.99303E-03 Markov E=    -405.4199490     t=   117488.8
Qu      30005 E=     -397.8825150763 steps=  619 RMS= 0.79897E-03 Markov E=    -405.4199490     t=   117491.2
Qu      30006 E=     -386.8945656545 steps=  888 RMS= 0.83549E-03 Markov E=    -405.4199490     t=   117495.0
Qu      30007 E=     -399.8866598408 steps=  813 RMS= 0.99095E-03 Markov E=    -405.4199490     t=   117498.6
Qu      30008 E=     -404.3701050058 steps=  584 RMS= 0.86222E-03 Markov E=    -405.4199490     t=   117500.8
Qu      30009 E=     -404.9274654245 steps=  692 RMS= 0.76475E-03 Markov E=    -405.4199490     t=   117503.6
Qu      30010 E=     -399.9469699941 steps=  781 RMS= 0.74121E-03 Markov E=    -404.9274654     t=   117506.8
WARNING - Quench   30011  did not converge
Qu      30011 E=  1825134.8013234000 steps=10000 RMS=  1.0529     Markov E=    -404.9274654     t=   117562.7
Qu      30012 E=     -390.5804693791 steps=  845 RMS= 0.64756E-03 Markov E=    -404.9274654     t=   117566.3
Qu      30013 E=     -395.6034860290 steps=  517 RMS= 0.88002E-03 Markov E=    -404.9274654     t=   117568.1
Qu      30014 E=     -393.5703136071 steps=  765 RMS= 0.98118E-03 Markov E=    -404.9274654     t=   117571.2
Qu      30015 E=     -386.3398676639 steps=  869 RMS= 0.77743E-03 Markov E=    -404.9274654     t=   117575.0
Qu      30016 E=     -391.1106763643 steps= 1200 RMS= 0.97702E-03 Markov E=    -404.9274654     t=   117580.5
Qu      30017 E=     -399.8692342820 steps=  646 RMS= 0.98225E-03 Markov E=    -404.9274654     t=   117582.9
Qu      30018 E=     -398.7910598329 steps=  762 RMS= 0.65529E-03 Markov E=    -404.9274654     t=   117586.0
Qu      30019 E=     -400.5160436056 steps=  725 RMS= 0.97881E-03 Markov E=    -404.9274654     t=   117589.0
Qu      30020 E=     -385.3836785969 steps=  873 RMS= 0.79412E-03 Markov E=    -400.5160436     t=   117592.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30021  did not converge
Qu      30021 E=     3319.7247923198 steps=  997 RMS= 0.21126E-01 Markov E=    -400.5160436     t=   117596.9
Qu      30022 E=     -402.6075428281 steps=  666 RMS= 0.86599E-03 Markov E=    -400.5160436     t=   117599.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30023  did not converge
Qu      30023 E=   419322.6937375240 steps= 7814 RMS= 0.37575E-02 Markov E=    -402.6075428     t=   117643.1
Qu      30024 E=     -402.6069930543 steps=  523 RMS= 0.78077E-03 Markov E=    -402.6075428     t=   117644.9
Qu      30025 E=     -400.6919441680 steps=  826 RMS= 0.77820E-03 Markov E=    -402.6069931     t=   117648.4
Qu      30026 E=     -399.3921243416 steps=  980 RMS= 0.97362E-03 Markov E=    -400.6919442     t=   117652.8
Qu      30027 E=     -399.3698233113 steps=  791 RMS= 0.54510E-03 Markov E=    -400.6919442     t=   117656.0
Qu      30028 E=     -398.7352252599 steps=  799 RMS= 0.75493E-03 Markov E=    -399.3698233     t=   117659.4
Qu      30029 E=     -398.7351810572 steps=  478 RMS= 0.79949E-03 Markov E=    -398.7352253     t=   117661.0
Qu      30030 E=     -383.3692201774 steps=  805 RMS= 0.94057E-03 Markov E=    -398.7351811     t=   117664.3
Qu      30031 E=     -398.7352123949 steps=  454 RMS= 0.89261E-03 Markov E=    -398.7351811     t=   117665.9
Qu      30032 E=     -396.5567645600 steps=  623 RMS= 0.91674E-03 Markov E=    -398.7352124     t=   117668.3
Qu      30033 E=     -399.3614430130 steps=  731 RMS= 0.77466E-03 Markov E=    -396.5567646     t=   117671.2
Qu      30034 E=     -399.1909196604 steps=  591 RMS= 0.91115E-03 Markov E=    -399.3614430     t=   117673.4
Qu      30035 E=     2094.4089794812 steps=  794 RMS= 0.90134E-03 Markov E=    -399.1909197     t=   117676.7
Qu      30036 E=     -394.8768403664 steps=  621 RMS= 0.99793E-03 Markov E=    -399.1909197     t=   117679.2
Qu      30037 E=     -396.5567746404 steps=  509 RMS= 0.97555E-03 Markov E=    -399.1909197     t=   117680.9
Qu      30038 E=     -399.1909503501 steps=  502 RMS= 0.96469E-03 Markov E=    -396.5567746     t=   117682.7
Qu      30039 E=     -392.6052342947 steps= 1053 RMS= 0.99770E-03 Markov E=    -399.1909504     t=   117687.4
Qu      30040 E=     -384.0226774583 steps=  822 RMS= 0.74806E-03 Markov E=    -399.1909504     t=   117690.7
Qu      30041 E=     -392.4110989202 steps=  691 RMS= 0.87992E-03 Markov E=    -399.1909504     t=   117693.6
Qu      30042 E=     -394.5463624930 steps=  637 RMS= 0.99307E-03 Markov E=    -399.1909504     t=   117696.1
Qu      30043 E=     -384.7194805724 steps=  810 RMS= 0.93759E-03 Markov E=    -399.1909504     t=   117699.4
Qu      30044 E=     -395.8925841486 steps=  577 RMS= 0.90807E-03 Markov E=    -399.1909504     t=   117701.5
Qu      30045 E=     -398.3883787992 steps=  951 RMS= 0.96102E-03 Markov E=    -399.1909504     t=   117705.8
Qu      30046 E=     -394.2999755660 steps=  794 RMS= 0.72978E-03 Markov E=    -399.1909504     t=   117709.4
Qu      30047 E=     -398.3521934192 steps=  804 RMS= 0.78319E-03 Markov E=    -399.1909504     t=   117712.8
Qu      30048 E=     -397.2732245667 steps=  616 RMS= 0.91209E-03 Markov E=    -399.1909504     t=   117715.1
Qu      30049 E=     -394.9505997043 steps=  649 RMS= 0.85693E-03 Markov E=    -399.1909504     t=   117717.6
Qu      30050 E=     -389.2861929234 steps=  947 RMS= 0.89456E-03 Markov E=    -399.1909504     t=   117721.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      30051 E=     -397.2732891755 steps=  566 RMS= 0.85443E-03 Markov E=    -399.1909504     t=   117723.7
Qu      30052 E=     -390.9615200542 steps=  720 RMS= 0.85975E-03 Markov E=    -399.1909504     t=   117726.6
Qu      30053 E=     -399.1909856653 steps=  440 RMS= 0.84051E-03 Markov E=    -399.1909504     t=   117728.0
Qu      30054 E=     -396.8224537867 steps=  777 RMS= 0.61903E-03 Markov E=    -399.1909857     t=   117731.2
Qu      30055 E=     -391.3093327862 steps=  578 RMS= 0.76392E-03 Markov E=    -399.1909857     t=   117733.3
Qu      30056 E=     -396.4743107103 steps=  787 RMS= 0.90566E-03 Markov E=    -399.1909857     t=   117736.6
Qu      30057 E=     -375.0403876454 steps=  977 RMS= 0.91270E-03 Markov E=    -399.1909857     t=   117741.1
Qu      30058 E=     -399.1909012376 steps=  434 RMS= 0.97839E-03 Markov E=    -399.1909857     t=   117742.5
Qu      30059 E=     -397.1250151588 steps=  790 RMS= 0.87735E-03 Markov E=    -399.1909012     t=   117745.3
Qu      30060 E=     -399.1909548850 steps=  443 RMS= 0.94366E-03 Markov E=    -399.1909012     t=   117746.6
Qu      30061 E=     -391.9886644742 steps=  756 RMS= 0.97780E-03 Markov E=    -399.1909549     t=   117749.2
Qu      30062 E=     -385.3965734381 steps=  714 RMS= 0.96008E-03 Markov E=    -399.1909549     t=   117751.7
Qu      30063 E=     -392.7551656042 steps=  741 RMS= 0.95940E-03 Markov E=    -399.1909549     t=   117754.2
Qu      30064 E=     -394.5408361873 steps=  814 RMS= 0.91188E-03 Markov E=    -399.1909549     t=   117757.0
Qu      30065 E=     -395.4529218382 steps=  493 RMS= 0.97497E-03 Markov E=    -399.1909549     t=   117758.4
Qu      30066 E=     -392.9230238732 steps=  820 RMS= 0.60213E-03 Markov E=    -399.1909549     t=   117761.3
Qu      30067 E=     2794.8467779856 steps=  695 RMS= 0.93093E-03 Markov E=    -399.1909549     t=   117763.6
Qu      30068 E=     -383.8850388928 steps= 1034 RMS= 0.47686E-03 Markov E=    -399.1909549     t=   117767.5
Qu      30069 E=     -396.8133515123 steps=  583 RMS= 0.99725E-03 Markov E=    -399.1909549     t=   117769.3
Qu      30070 E=     -395.3369190181 steps=  808 RMS= 0.74388E-03 Markov E=    -399.1909549     t=   117772.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30071  did not converge
Qu      30071 E=   150011.8909297458 steps= 4177 RMS= 0.30373E-02 Markov E=    -399.1909549     t=   117790.3
Qu      30072 E=     -396.1759227519 steps=  650 RMS= 0.91515E-03 Markov E=    -399.1909549     t=   117792.5
Qu      30073 E=     -394.5082602254 steps=  816 RMS= 0.97608E-03 Markov E=    -399.1909549     t=   117795.2
Qu      30074 E=   146700.3952704117 steps= 6396 RMS= 0.63516E-03 Markov E=    -399.1909549     t=   117822.7
Qu      30075 E=     -388.0199702485 steps= 1024 RMS= 0.82166E-03 Markov E=    -399.1909549     t=   117826.4
Qu      30076 E=     -378.8486729520 steps=  660 RMS= 0.97467E-03 Markov E=    -399.1909549     t=   117828.6
Qu      30077 E=     -399.1909472191 steps=  377 RMS= 0.90754E-03 Markov E=    -399.1909549     t=   117829.7
Qu      30078 E=     -396.5568108352 steps=  569 RMS= 0.84237E-03 Markov E=    -399.1909472     t=   117831.5
Qu      30079 E=     -377.6080620320 steps=  984 RMS= 0.86764E-03 Markov E=    -399.1909472     t=   117835.0
Qu      30080 E=     -399.2621692985 steps=  586 RMS= 0.92037E-03 Markov E=    -399.1909472     t=   117836.9
Qu      30081 E=     -399.1930010566 steps=  580 RMS= 0.88324E-03 Markov E=    -399.2621693     t=   117838.8
Qu      30082 E=     -396.8131936577 steps=  736 RMS= 0.99976E-03 Markov E=    -399.2621693     t=   117841.4
Qu      30083 E=     -399.1909581654 steps=  483 RMS= 0.98779E-03 Markov E=    -399.2621693     t=   117842.8
WARNING - Quench   30084  did not converge
Qu      30084 E=   947254.3922266674 steps=10000 RMS=  1.3523     Markov E=    -399.2621693     t=   117886.7
Qu      30085 E=     -398.7534943131 steps=  800 RMS= 0.82266E-03 Markov E=    -399.2621693     t=   117889.5
Qu      30086 E=     -393.6018848410 steps= 1150 RMS= 0.89506E-03 Markov E=    -398.7534943     t=   117893.5
Qu      30087 E=     -396.8133301465 steps= 1396 RMS= 0.72293E-03 Markov E=    -398.7534943     t=   117898.6
Qu      30088 E=     -391.6205618391 steps=  567 RMS= 0.82535E-03 Markov E=    -396.8133301     t=   117900.4
Qu      30089 E=     -386.7483930428 steps=  757 RMS= 0.56998E-03 Markov E=    -396.8133301     t=   117903.0
Qu      30090 E=     -399.8503118847 steps=  877 RMS= 0.79578E-03 Markov E=    -396.8133301     t=   117906.2
Qu      30091 E=     -400.2941784256 steps=  471 RMS= 0.89195E-03 Markov E=    -399.8503119     t=   117907.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30092  did not converge
Qu      30092 E=     -399.8179930053 steps=  993 RMS= 0.18750E-01 Markov E=    -400.2941784     t=   117911.3
Qu      30093 E=     -394.1016074018 steps=  427 RMS= 0.99740E-03 Markov E=    -399.8179930     t=   117912.4
Qu      30094 E=     3264.2953204694 steps=  652 RMS= 0.95278E-03 Markov E=    -399.8179930     t=   117914.6
Qu      30095 E=     -391.6536262179 steps=  725 RMS= 0.90949E-03 Markov E=    -399.8179930     t=   117917.1
Qu      30096 E=     -397.4457740903 steps=  735 RMS= 0.87424E-03 Markov E=    -399.8179930     t=   117919.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30097  did not converge
Qu      30097 E=     2797.2016584084 steps=  996 RMS= 0.51698E-02 Markov E=    -399.8179930     t=   117923.5
Qu      30098 E=     -396.5675463081 steps=  642 RMS= 0.52579E-03 Markov E=    -399.8179930     t=   117925.6
Qu      30099 E=     -399.8476341058 steps=  593 RMS= 0.97214E-03 Markov E=    -399.8179930     t=   117927.5
Qu      30100 E=     -397.0867393167 steps=  449 RMS= 0.97374E-03 Markov E=    -399.8476341     t=   117928.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      30101 E=     -380.2237792853 steps=  979 RMS= 0.91591E-03 Markov E=    -399.8476341     t=   117932.1
Qu      30102 E=     -385.9674583554 steps= 1190 RMS= 0.95934E-03 Markov E=    -399.8476341     t=   117936.5
Qu      30103 E=     -390.9878284132 steps=  827 RMS= 0.79274E-03 Markov E=    -399.8476341     t=   117939.4
Qu      30104 E=     -391.5941705138 steps=  855 RMS= 0.91431E-03 Markov E=    -399.8476341     t=   117942.4
Qu      30105 E=     -399.8476441661 steps=  467 RMS= 0.68134E-03 Markov E=    -399.8476341     t=   117943.7
Qu      30106 E=     -397.6500836687 steps=  720 RMS= 0.93901E-03 Markov E=    -399.8476442     t=   117946.1
Qu      30107 E=     -397.1314983769 steps=  753 RMS= 0.90474E-03 Markov E=    -399.8476442     t=   117948.7
Qu      30108 E=     -398.9796519048 steps=  540 RMS= 0.87003E-03 Markov E=    -399.8476442     t=   117950.4
Qu      30109 E=     -399.4497261723 steps=  806 RMS= 0.98661E-03 Markov E=    -398.9796519     t=   117953.2
Qu      30110 E=     -397.0558027810 steps=  668 RMS= 0.76408E-03 Markov E=    -399.4497262     t=   117955.4
Qu      30111 E=     -399.2307247036 steps=  384 RMS= 0.83677E-03 Markov E=    -397.0558028     t=   117956.4
Qu      30112 E=     -397.0557828917 steps=  641 RMS= 0.69375E-03 Markov E=    -399.2307247     t=   117958.5
Qu      30113 E=     -397.0560623254 steps=  577 RMS= 0.86580E-03 Markov E=    -397.0557829     t=   117960.2
Qu      30114 E=     -397.0558145166 steps=  634 RMS= 0.94737E-03 Markov E=    -397.0560623     t=   117962.3
Qu      30115 E=     -397.0558433045 steps=  601 RMS= 0.98603E-03 Markov E=    -397.0558145     t=   117964.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30116  did not converge
Qu      30116 E=   705591.0342095078 steps= 8500 RMS= 0.40680E-02 Markov E=    -397.0558433     t=   118000.7
Qu      30117 E=     -402.5448987382 steps=  817 RMS= 0.99026E-03 Markov E=    -397.0558433     t=   118003.6
Qu      30118 E=     -396.4378414735 steps=  871 RMS= 0.82692E-03 Markov E=    -402.5448987     t=   118006.8
Qu      30119 E=     -381.3794242170 steps=  853 RMS= 0.99743E-03 Markov E=    -402.5448987     t=   118009.8
Qu      30120 E=     -400.7785757374 steps=  918 RMS= 0.84474E-03 Markov E=    -402.5448987     t=   118013.1
Qu      30121 E=     -406.1602939315 steps=  394 RMS= 0.97449E-03 Markov E=    -402.5448987     t=   118014.2
Qu      30122 E=     -398.5555680523 steps=  985 RMS= 0.72417E-03 Markov E=    -406.1602939     t=   118017.7
Qu      30123 E=     -405.9218911510 steps=  804 RMS= 0.82059E-03 Markov E=    -406.1602939     t=   118020.5
Qu      30124 E=     -398.1221462306 steps=  668 RMS= 0.99647E-03 Markov E=    -405.9218912     t=   118022.8
Qu      30125 E=     -389.6123363052 steps=  953 RMS= 0.94621E-03 Markov E=    -405.9218912     t=   118026.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30126  did not converge
Qu      30126 E=   558247.9224725206 steps= 6149 RMS= 0.20412E-01 Markov E=    -405.9218912     t=   118054.3
Qu      30127 E=     -401.1654705728 steps=  498 RMS= 0.81706E-03 Markov E=    -405.9218912     t=   118055.8
Qu      30128 E=     -383.6086561199 steps=  814 RMS= 0.99845E-03 Markov E=    -405.9218912     t=   118058.7
Qu      30129 E=     -386.9553648034 steps= 1140 RMS= 0.93613E-03 Markov E=    -405.9218912     t=   118062.8
Qu      30130 E=     -399.5535177313 steps=  757 RMS= 0.86482E-03 Markov E=    -405.9218912     t=   118065.4
Qu      30131 E=     -398.6654661837 steps=  846 RMS= 0.97539E-03 Markov E=    -405.9218912     t=   118068.4
Qu      30132 E=     -402.5611404773 steps=  440 RMS= 0.84072E-03 Markov E=    -405.9218912     t=   118069.6
Qu      30133 E=     -398.3042113087 steps=  619 RMS= 0.96669E-03 Markov E=    -405.9218912     t=   118071.7
Qu      30134 E=     -394.5605874455 steps=  788 RMS= 0.86876E-03 Markov E=    -405.9218912     t=   118074.5
Qu      30135 E=     -403.5298370447 steps=  491 RMS= 0.93982E-03 Markov E=    -405.9218912     t=   118075.9
Qu      30136 E=     2094.1993958271 steps=  629 RMS= 0.84820E-03 Markov E=    -405.9218912     t=   118078.0
Qu      30137 E=     -399.3424594472 steps=  771 RMS= 0.88072E-03 Markov E=    -405.9218912     t=   118080.7
Qu      30138 E=     -405.9218680814 steps=  372 RMS= 0.95374E-03 Markov E=    -405.9218912     t=   118081.7
Qu      30139 E=     -390.3250628816 steps=  809 RMS= 0.87501E-03 Markov E=    -405.9218681     t=   118084.5
Qu      30140 E=     -403.4687927184 steps=  816 RMS= 0.51720E-03 Markov E=    -405.9218681     t=   118087.4
Qu      30141 E=     -399.3092985925 steps= 1181 RMS= 0.98237E-03 Markov E=    -405.9218681     t=   118091.8
Qu      30142 E=     -405.9218858369 steps=  376 RMS= 0.75526E-03 Markov E=    -405.9218681     t=   118092.8
Qu      30143 E=     -392.6382834932 steps=  449 RMS= 0.91355E-03 Markov E=    -405.9218858     t=   118094.1
Qu      30144 E=     -401.1738448124 steps=  729 RMS= 0.95585E-03 Markov E=    -405.9218858     t=   118096.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30145  did not converge
Qu      30145 E=     -397.6672879724 steps=  994 RMS=  3.1735     Markov E=    -405.9218858     t=   118100.3
Qu      30146 E=     3260.4086875534 steps=  571 RMS= 0.83197E-03 Markov E=    -405.9218858     t=   118102.1
Qu      30147 E=     -399.9402391200 steps=  670 RMS= 0.98047E-03 Markov E=    -405.9218858     t=   118104.4
Qu      30148 E=     -401.4710114872 steps=  618 RMS= 0.97032E-03 Markov E=    -405.9218858     t=   118106.4
Qu      30149 E=     3283.9607537126 steps=  831 RMS= 0.90227E-03 Markov E=    -405.9218858     t=   118109.4
Qu      30150 E=     -402.5546554427 steps=  410 RMS= 0.76760E-03 Markov E=    -405.9218858     t=   118110.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      30151 E=     -403.4687682610 steps=  844 RMS= 0.66098E-03 Markov E=    -402.5546554     t=   118113.5
Qu      30152 E=     -403.4725327605 steps=  745 RMS= 0.96593E-03 Markov E=    -403.4687683     t=   118116.0
Qu      30153 E=     -382.5534973004 steps=  767 RMS= 0.93524E-03 Markov E=    -403.4725328     t=   118118.6
Qu      30154 E=     -403.0044455480 steps=  980 RMS= 0.94143E-03 Markov E=    -403.4725328     t=   118122.1
Qu      30155 E=     -403.0044643009 steps=  738 RMS= 0.98004E-03 Markov E=    -403.0044455     t=   118124.6
Qu      30156 E=     -405.0725074144 steps=  828 RMS= 0.99882E-03 Markov E=    -403.0044643     t=   118127.4
Qu      30157 E=     -399.8201153855 steps=  724 RMS= 0.96069E-03 Markov E=    -405.0725074     t=   118129.8
Qu      30158 E=     -404.3023130543 steps=  599 RMS= 0.90478E-03 Markov E=    -405.0725074     t=   118131.7
Qu      30159 E=     -404.3032844653 steps=  983 RMS= 0.91078E-03 Markov E=    -404.3023131     t=   118135.2
Qu      30160 E=     -404.3023372575 steps=  497 RMS= 0.85875E-03 Markov E=    -404.3032845     t=   118136.7
Qu      30161 E=     -404.3022625624 steps=  617 RMS= 0.82424E-03 Markov E=    -404.3023373     t=   118138.7
Qu      30162 E=     -392.9650607413 steps=  677 RMS= 0.72470E-03 Markov E=    -404.3022626     t=   118140.8
Qu      30163 E=     -404.3023559996 steps=  515 RMS= 0.99495E-03 Markov E=    -404.3022626     t=   118142.4
Qu      30164 E=     -398.4166157774 steps=  979 RMS= 0.85840E-03 Markov E=    -404.3023560     t=   118145.9
WARNING - Quench   30165  did not converge
Qu      30165 E=   970952.6561456395 steps=10000 RMS=  8.9640     Markov E=    -404.3023560     t=   118189.7
Qu      30166 E=     -404.3022889668 steps=  373 RMS= 0.97325E-03 Markov E=    -404.3023560     t=   118190.7
Qu      30167 E=     -404.3023309431 steps=  434 RMS= 0.89870E-03 Markov E=    -404.3022890     t=   118191.9
Qu      30168 E=     -403.8367877520 steps=  908 RMS= 0.56684E-03 Markov E=    -404.3023309     t=   118195.1
Qu      30169 E=     -385.1742664219 steps=  878 RMS= 0.95235E-03 Markov E=    -403.8367878     t=   118198.0
Qu      30170 E=     -398.4961398402 steps=  586 RMS= 0.98649E-03 Markov E=    -403.8367878     t=   118199.9
Qu      30171 E=     -402.4787690655 steps=  624 RMS= 0.81186E-03 Markov E=    -403.8367878     t=   118201.9
Qu      30172 E=     -403.9591164936 steps=  533 RMS= 0.88418E-03 Markov E=    -403.8367878     t=   118203.6
Qu      30173 E=     -400.9946802780 steps=  693 RMS= 0.95002E-03 Markov E=    -403.9591165     t=   118205.9
Qu      30174 E=     -399.3543142663 steps=  696 RMS= 0.79624E-03 Markov E=    -403.9591165     t=   118208.2
Qu      30175 E=     -392.1850383730 steps=  790 RMS= 0.68984E-03 Markov E=    -403.9591165     t=   118210.9
Qu      30176 E=     -398.7322973287 steps= 1009 RMS= 0.94075E-03 Markov E=    -403.9591165     t=   118214.6
Qu      30177 E=     -396.8431215422 steps=  689 RMS= 0.73769E-03 Markov E=    -403.9591165     t=   118216.9
Qu      30178 E=     -399.7446829681 steps=  781 RMS= 0.80360E-03 Markov E=    -403.9591165     t=   118219.5
Qu      30179 E=     -397.2797761645 steps=  580 RMS= 0.87450E-03 Markov E=    -403.9591165     t=   118221.3
WARNING - Quench   30180  did not converge
Qu      30180 E=   416608.5020304338 steps=10000 RMS= 0.77949E-01 Markov E=    -403.9591165     t=   118263.8
Qu      30181 E=     -397.2757137942 steps=  539 RMS= 0.84566E-03 Markov E=    -403.9591165     t=   118265.4
Qu      30182 E=     -399.0992499516 steps=  485 RMS= 0.99328E-03 Markov E=    -403.9591165     t=   118266.8
Qu      30183 E=     -403.9590988984 steps=  486 RMS= 0.78851E-03 Markov E=    -403.9591165     t=   118268.3
Qu      30184 E=     -395.8302640935 steps= 1148 RMS= 0.32929E-03 Markov E=    -403.9590989     t=   118272.4
Qu      30185 E=     -403.9590703944 steps=  587 RMS= 0.80428E-03 Markov E=    -403.9590989     t=   118274.2
Qu      30186 E=     -384.7518049720 steps=  740 RMS= 0.70510E-03 Markov E=    -403.9590704     t=   118276.7
Qu      30187 E=     -400.3690316149 steps=  593 RMS= 0.82655E-03 Markov E=    -403.9590704     t=   118278.5
Qu      30188 E=     -403.9591103856 steps=  487 RMS= 0.83166E-03 Markov E=    -403.9590704     t=   118279.9
Qu      30189 E=     -377.7407247945 steps=  696 RMS= 0.64473E-03 Markov E=    -403.9591104     t=   118282.2
Qu      30190 E=     -403.9590514795 steps=  362 RMS= 0.81529E-03 Markov E=    -403.9591104     t=   118283.1
Qu      30191 E=     -401.3163869442 steps=  587 RMS= 0.92766E-03 Markov E=    -403.9590515     t=   118285.0
Qu      30192 E=     -401.3240783721 steps=  633 RMS= 0.60849E-03 Markov E=    -403.9590515     t=   118287.0
Qu      30193 E=     -401.2005230132 steps=  414 RMS= 0.82032E-03 Markov E=    -401.3240784     t=   118288.1
Qu      30194 E=     -395.0079882164 steps=  687 RMS= 0.90493E-03 Markov E=    -401.2005230     t=   118290.3
Qu      30195 E=     -402.4786279761 steps=  750 RMS= 0.88269E-03 Markov E=    -401.2005230     t=   118292.9
Qu      30196 E=     -402.4786594152 steps=  660 RMS= 0.97661E-03 Markov E=    -402.4786280     t=   118295.1
Qu      30197 E=     -391.0194921500 steps=  662 RMS= 0.72518E-03 Markov E=    -402.4786594     t=   118297.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30198  did not converge
Qu      30198 E=     -402.4441604052 steps=  986 RMS= 0.46292E-01 Markov E=    -402.4786594     t=   118300.9
Qu      30199 E=     -398.0790439164 steps=  851 RMS= 0.99954E-03 Markov E=    -402.4441604     t=   118303.8
Qu      30200 E=     -395.5188043459 steps=  734 RMS= 0.90938E-03 Markov E=    -402.4441604     t=   118306.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
WARNING - Quench   30201  did not converge
Qu      30201 E=  1957500.3485855860 steps=10000 RMS=  1.5580     Markov E=    -402.4441604     t=   118348.7
Qu      30202 E=     -402.4787841574 steps=  481 RMS= 0.99227E-03 Markov E=    -402.4441604     t=   118350.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30203  did not converge
Qu      30203 E=  1193756.6322107430 steps= 9475 RMS= 0.24212E-01 Markov E=    -402.4787842     t=   118392.2
Qu      30204 E=     -396.1108342199 steps=  669 RMS= 0.77451E-03 Markov E=    -402.4787842     t=   118394.3
Qu      30205 E=     -402.2613215966 steps=  843 RMS= 0.84763E-03 Markov E=    -402.4787842     t=   118397.2
Qu      30206 E=     -402.4787862032 steps=  488 RMS= 0.98155E-03 Markov E=    -402.2613216     t=   118398.7
Qu      30207 E=     -402.4834661339 steps=  794 RMS= 0.85881E-03 Markov E=    -402.4787862     t=   118401.4
Qu      30208 E=     -400.4204166724 steps=  966 RMS= 0.85683E-03 Markov E=    -402.4834661     t=   118404.8
Qu      30209 E=     -402.4787481127 steps=  768 RMS= 0.76599E-03 Markov E=    -402.4834661     t=   118407.5
Qu      30210 E=     -400.2766758929 steps=  956 RMS= 0.84840E-03 Markov E=    -402.4787481     t=   118410.8
Qu      30211 E=     -398.3258447184 steps=  610 RMS= 0.95137E-03 Markov E=    -400.2766759     t=   118412.8
Qu      30212 E=     -392.8039201246 steps=  654 RMS= 0.92628E-03 Markov E=    -398.3258447     t=   118414.9
Qu      30213 E=     -394.2868545593 steps=  646 RMS= 0.98187E-03 Markov E=    -398.3258447     t=   118417.0
Qu      30214 E=     -402.4787854345 steps=  571 RMS= 0.81100E-03 Markov E=    -398.3258447     t=   118418.8
Qu      30215 E=     -398.7464234017 steps=  882 RMS= 0.91555E-03 Markov E=    -402.4787854     t=   118422.0
WARNING - Quench   30216  did not converge
Qu      30216 E=  2326727.7251058360 steps=10000 RMS= 0.70527     Markov E=    -398.7464234     t=   118465.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30217  did not converge
Qu      30217 E=     -381.6650582218 steps=  989 RMS= 0.13805     Markov E=    -398.7464234     t=   118469.3
Qu      30218 E=     -393.8357607812 steps=  619 RMS= 0.78978E-03 Markov E=    -398.7464234     t=   118471.3
Qu      30219 E=     -398.8567940589 steps=  657 RMS= 0.92607E-03 Markov E=    -398.7464234     t=   118473.5
Qu      30220 E=     -396.2933559642 steps=  723 RMS= 0.75985E-03 Markov E=    -398.8567941     t=   118475.9
Qu      30221 E=     -398.5110774513 steps=  664 RMS= 0.38005E-03 Markov E=    -398.8567941     t=   118478.1
Qu      30222 E=     -394.5829508563 steps=  600 RMS= 0.97670E-03 Markov E=    -398.5110775     t=   118480.0
Qu      30223 E=     -398.5111031729 steps=  794 RMS= 0.57942E-03 Markov E=    -398.5110775     t=   118482.8
Qu      30224 E=     -398.7463266936 steps=  633 RMS= 0.93016E-03 Markov E=    -398.5111032     t=   118484.9
Qu      30225 E=     -390.2044796397 steps=  663 RMS= 0.95301E-03 Markov E=    -398.7463267     t=   118487.0
Qu      30226 E=     -398.0729050215 steps=  614 RMS= 0.94176E-03 Markov E=    -398.7463267     t=   118489.0
Qu      30227 E=     -385.1941309791 steps=  651 RMS= 0.95349E-03 Markov E=    -398.0729050     t=   118491.1
Qu      30228 E=     -398.0729704345 steps=  770 RMS= 0.87818E-03 Markov E=    -398.0729050     t=   118493.8
Qu      30229 E=     -393.5280876606 steps=  675 RMS= 0.94342E-03 Markov E=    -398.0729704     t=   118496.0
Qu      30230 E=     -398.2497459125 steps=  859 RMS= 0.42488E-03 Markov E=    -398.0729704     t=   118499.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30231  did not converge
Qu      30231 E=   926465.1675808505 steps= 9142 RMS= 0.70989E-02 Markov E=    -398.2497459     t=   118539.1
Qu      30232 E=     -395.1908099139 steps=  416 RMS= 0.96078E-03 Markov E=    -398.2497459     t=   118540.2
Qu      30233 E=     -398.0729218640 steps=  758 RMS= 0.98015E-03 Markov E=    -398.2497459     t=   118542.9
Qu      30234 E=     -391.5174909451 steps=  880 RMS= 0.99940E-03 Markov E=    -398.0729219     t=   118545.9
WARNING - Quench   30235  did not converge
Qu      30235 E=  1048097.5276971040 steps=10000 RMS=  2.5547     Markov E=    -398.0729219     t=   118590.7
Qu      30236 E=     -398.0730172874 steps=  677 RMS= 0.90938E-03 Markov E=    -398.0729219     t=   118593.0
Qu      30237 E=     -388.9126027243 steps=  762 RMS= 0.86458E-03 Markov E=    -398.0730173     t=   118595.5
Qu      30238 E=     -394.5256084562 steps=  595 RMS= 0.77667E-03 Markov E=    -398.0730173     t=   118597.4
Qu      30239 E=     -391.6057546067 steps=  593 RMS= 0.72439E-03 Markov E=    -394.5256085     t=   118599.2
Qu      30240 E=     -386.9083384814 steps=  572 RMS= 0.95586E-03 Markov E=    -391.6057546     t=   118601.0
Qu      30241 E=     -396.1719123405 steps= 1076 RMS= 0.82124E-03 Markov E=    -391.6057546     t=   118604.9
Qu      30242 E=     -393.7011405744 steps=  636 RMS= 0.81501E-03 Markov E=    -396.1719123     t=   118607.0
Qu      30243 E=     -377.9703910301 steps=  764 RMS= 0.84745E-03 Markov E=    -396.1719123     t=   118609.4
Qu      30244 E=     -396.0181531409 steps=  783 RMS= 0.92027E-03 Markov E=    -396.1719123     t=   118612.0
Qu      30245 E=     -388.9934016761 steps=  661 RMS= 0.98965E-03 Markov E=    -396.0181531     t=   118614.1
Qu      30246 E=     -396.1719073228 steps=  641 RMS= 0.55793E-03 Markov E=    -396.0181531     t=   118616.3
WARNING - Quench   30247  did not converge
Qu      30247 E=   969268.0672945851 steps=10000 RMS=  26.689     Markov E=    -396.1719073     t=   118658.9
Qu      30248 E=     -394.3445148589 steps=  807 RMS= 0.93493E-03 Markov E=    -396.1719073     t=   118661.6
Qu      30249 E=     -396.1718472560 steps=  689 RMS= 0.70501E-03 Markov E=    -396.1719073     t=   118663.9
Qu      30250 E=     -396.0332061666 steps=  846 RMS= 0.64246E-03 Markov E=    -396.1718473     t=   118666.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      30251 E=     -398.7001590017 steps=  606 RMS= 0.94184E-03 Markov E=    -396.0332062     t=   118668.8
Qu      30252 E=     2791.2122870851 steps=  717 RMS= 0.87531E-03 Markov E=    -398.7001590     t=   118671.2
WARNING - Quench   30253  did not converge
Qu      30253 E=  1033598.0259641050 steps=10000 RMS= 0.56219     Markov E=    -398.7001590     t=   118714.9
Qu      30254 E=     -396.1562779176 steps=  799 RMS= 0.88190E-03 Markov E=    -398.7001590     t=   118717.7
Qu      30255 E=     -397.9615445876 steps=  561 RMS= 0.97686E-03 Markov E=    -398.7001590     t=   118719.4
Qu      30256 E=     -398.0281431777 steps=  614 RMS= 0.83958E-03 Markov E=    -397.9615446     t=   118721.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30257  did not converge
Qu      30257 E=     -399.8456902830 steps=  991 RMS= 0.98146E-02 Markov E=    -398.0281432     t=   118725.3
Qu      30258 E=     -373.5291414027 steps=  844 RMS= 0.99756E-03 Markov E=    -399.8456903     t=   118728.1
Qu      30259 E=     -399.8559367216 steps=  817 RMS= 0.73211E-03 Markov E=    -399.8456903     t=   118731.0
Qu      30260 E=     -390.2799511688 steps= 1091 RMS= 0.69393E-03 Markov E=    -399.8559367     t=   118735.0
Qu      30261 E=     -397.7780260725 steps=  932 RMS= 0.88508E-03 Markov E=    -399.8559367     t=   118738.4
Qu      30262 E=     -399.7394484092 steps=  687 RMS= 0.87721E-03 Markov E=    -399.8559367     t=   118740.8
Qu      30263 E=     -399.7395132119 steps=  562 RMS= 0.67021E-03 Markov E=    -399.7394484     t=   118742.6
Qu      30264 E=     -397.0508552577 steps=  712 RMS= 0.83199E-03 Markov E=    -399.7395132     t=   118745.0
Qu      30265 E=     -397.9396166563 steps=  607 RMS= 0.93275E-03 Markov E=    -399.7395132     t=   118746.9
Qu      30266 E=     -389.7756723649 steps=  749 RMS= 0.56450E-03 Markov E=    -399.7395132     t=   118749.5
Qu      30267 E=     -390.3377905861 steps=  982 RMS= 0.64440E-03 Markov E=    -399.7395132     t=   118752.8
Qu      30268 E=     -395.9331275234 steps=  606 RMS= 0.96150E-03 Markov E=    -399.7395132     t=   118754.7
Qu      30269 E=     -394.0603669120 steps=  882 RMS= 0.79380E-03 Markov E=    -399.7395132     t=   118757.7
Qu      30270 E=     -399.2634366753 steps=  910 RMS= 0.84413E-03 Markov E=    -399.7395132     t=   118761.0
Qu      30271 E=     -396.7758899414 steps= 1133 RMS= 0.93801E-03 Markov E=    -399.2634367     t=   118765.3
Qu      30272 E=     -381.7303334635 steps=  692 RMS= 0.87055E-03 Markov E=    -399.2634367     t=   118767.6
Qu      30273 E=     -399.2635327008 steps=  815 RMS= 0.76715E-03 Markov E=    -399.2634367     t=   118770.5
Qu      30274 E=     -386.4481930984 steps=  793 RMS= 0.87931E-03 Markov E=    -399.2635327     t=   118773.3
Qu      30275 E=     -401.7173978891 steps=  977 RMS= 0.63044E-03 Markov E=    -399.2635327     t=   118777.6
Qu      30276 E=     -401.6846171252 steps=  665 RMS= 0.81528E-03 Markov E=    -401.7173979     t=   118780.3
Qu      30277 E=     -399.8488173249 steps=  468 RMS= 0.81496E-03 Markov E=    -401.6846171     t=   118781.9
Qu      30278 E=     -399.7135812760 steps=  964 RMS= 0.82081E-03 Markov E=    -401.6846171     t=   118786.2
Qu      30279 E=     -399.3405403050 steps=  594 RMS= 0.87133E-03 Markov E=    -401.6846171     t=   118788.5
Qu      30280 E=     -401.0559349167 steps=  668 RMS= 0.89567E-03 Markov E=    -401.6846171     t=   118791.2
Qu      30281 E=     -395.6664780440 steps=  746 RMS= 0.87009E-03 Markov E=    -401.0559349     t=   118794.3
Qu      30282 E=     -401.0723945672 steps=  862 RMS= 0.87200E-03 Markov E=    -401.0559349     t=   118798.1
Qu      30283 E=     -386.2218387272 steps=  710 RMS= 0.69049E-03 Markov E=    -401.0723946     t=   118801.1
Qu      30284 E=     -401.0561294309 steps=  656 RMS= 0.84684E-03 Markov E=    -401.0723946     t=   118803.8
Qu      30285 E=     -401.0560479551 steps=  663 RMS= 0.84602E-03 Markov E=    -401.0561294     t=   118806.6
Qu      30286 E=     -401.0561199885 steps=  593 RMS= 0.93773E-03 Markov E=    -401.0560480     t=   118808.9
Qu      30287 E=     -399.5624431516 steps=  565 RMS= 0.85267E-03 Markov E=    -401.0561200     t=   118811.0
Qu      30288 E=     -399.6513318380 steps=  699 RMS= 0.86180E-03 Markov E=    -399.5624432     t=   118813.8
Qu      30289 E=     -393.5186234571 steps=  694 RMS= 0.70126E-03 Markov E=    -399.6513318     t=   118816.6
Qu      30290 E=     -400.2611838909 steps=  764 RMS= 0.81490E-03 Markov E=    -399.6513318     t=   118819.7
Qu      30291 E=     -396.1021074785 steps=  524 RMS= 0.67884E-03 Markov E=    -400.2611839     t=   118821.6
Qu      30292 E=     -390.8205063792 steps=  754 RMS= 0.67248E-03 Markov E=    -400.2611839     t=   118824.7
Qu      30293 E=     -399.5659489903 steps=  666 RMS= 0.94849E-03 Markov E=    -400.2611839     t=   118827.3
Qu      30294 E=     -399.5623506559 steps=  440 RMS= 0.91515E-03 Markov E=    -399.5659490     t=   118828.7
Qu      30295 E=     -392.7050441547 steps=  511 RMS= 0.95146E-03 Markov E=    -399.5623507     t=   118830.5
Qu      30296 E=     -403.9999722247 steps=  529 RMS= 0.91734E-03 Markov E=    -399.5623507     t=   118832.5
Qu      30297 E=     -398.6401193923 steps=  982 RMS= 0.96514E-03 Markov E=    -403.9999722     t=   118836.8
Qu      30298 E=     -393.6130153181 steps=  954 RMS= 0.85177E-03 Markov E=    -403.9999722     t=   118841.1
Qu      30299 E=     -406.7560721209 steps=  545 RMS= 0.74444E-03 Markov E=    -403.9999722     t=   118843.1
Qu      30300 E=     -406.1960207566 steps=  786 RMS= 0.85520E-03 Markov E=    -406.7560721     t=   118846.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      30301 E=     -396.5356284595 steps=  435 RMS= 0.98607E-03 Markov E=    -406.1960208     t=   118847.8
Qu      30302 E=     -402.4721119064 steps=  548 RMS= 0.84854E-03 Markov E=    -406.1960208     t=   118849.8
Qu      30303 E=     -401.0806347994 steps=  873 RMS= 0.89506E-03 Markov E=    -406.1960208     t=   118853.5
Qu      30304 E=     -389.6830306233 steps=  681 RMS= 0.98180E-03 Markov E=    -406.1960208     t=   118856.1
Qu      30305 E=     2985.8390028637 steps=  778 RMS= 0.96071E-03 Markov E=    -406.1960208     t=   118859.3
Qu      30306 E=     -393.8715691176 steps=  513 RMS= 0.94893E-03 Markov E=    -406.1960208     t=   118861.1
WARNING - Quench   30307  did not converge
Qu      30307 E=  2656478.9937508670 steps=10000 RMS= 0.88720     Markov E=    -406.1960208     t=   118916.1
Qu      30308 E=     -393.7225322733 steps=  729 RMS= 0.93060E-03 Markov E=    -406.1960208     t=   118919.0
Qu      30309 E=     -406.0803979388 steps=  423 RMS= 0.87599E-03 Markov E=    -406.1960208     t=   118920.4
Qu      30310 E=     -386.4645482293 steps= 1007 RMS= 0.99438E-03 Markov E=    -406.0803979     t=   118925.0
Qu      30311 E=     -388.4648564836 steps= 1195 RMS= 0.97526E-03 Markov E=    -406.0803979     t=   118930.8
Qu      30312 E=     -406.7361037682 steps=  927 RMS= 0.84569E-03 Markov E=    -406.0803979     t=   118934.9
Qu      30313 E=     -400.0023494781 steps=  746 RMS= 0.86324E-03 Markov E=    -406.7361038     t=   118938.0
Qu      30314 E=     -388.6987974927 steps= 1078 RMS= 0.81622E-03 Markov E=    -406.7361038     t=   118943.0
Qu      30315 E=     -406.7931730988 steps=  478 RMS= 0.97574E-03 Markov E=    -406.7361038     t=   118944.6
Qu      30316 E=     -398.9928596448 steps=  867 RMS= 0.79380E-03 Markov E=    -406.7931731     t=   118948.5
Qu      30317 E=     -406.7931491393 steps=  513 RMS= 0.72393E-03 Markov E=    -406.7931731     t=   118950.3
Qu      30318 E=     2115.7708146076 steps=  748 RMS= 0.86312E-03 Markov E=    -406.7931491     t=   118953.4
Qu      30319 E=     -391.2097153900 steps=  719 RMS= 0.91855E-03 Markov E=    -406.7931491     t=   118956.4
Qu      30320 E=     -406.7931709173 steps=  450 RMS= 0.96282E-03 Markov E=    -406.7931491     t=   118957.9
Qu      30321 E=     -406.7931759681 steps=  718 RMS= 0.81002E-03 Markov E=    -406.7931709     t=   118960.9
Qu      30322 E=     -392.8867368251 steps= 1079 RMS= 0.70990E-03 Markov E=    -406.7931760     t=   118965.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30323  did not converge
Qu      30323 E=     -400.5217263897 steps=  985 RMS=  32.709     Markov E=    -406.7931760     t=   118970.2
Qu      30324 E=     -392.8512871830 steps=  520 RMS= 0.99522E-03 Markov E=    -406.7931760     t=   118972.0
Qu      30325 E=     2106.4884591073 steps=  738 RMS= 0.74330E-03 Markov E=    -406.7931760     t=   118975.0
Qu      30326 E=     -377.0869515297 steps=  615 RMS= 0.76041E-03 Markov E=    -406.7931760     t=   118977.3
Qu      30327 E=     -399.0950014526 steps=  765 RMS= 0.66136E-03 Markov E=    -406.7931760     t=   118980.6
Qu      30328 E=   147244.9451708592 steps= 4579 RMS= 0.85518E-03 Markov E=    -406.7931760     t=   119006.6
Qu      30329 E=     -381.8397456636 steps=  973 RMS= 0.99665E-03 Markov E=    -406.7931760     t=   119010.6
Qu      30330 E=     -382.2423992367 steps=  777 RMS= 0.82000E-03 Markov E=    -406.7931760     t=   119013.9
Qu      30331 E=     -403.1696817631 steps=  683 RMS= 0.80118E-03 Markov E=    -406.7931760     t=   119016.7
Qu      30332 E=     -396.7082494920 steps=  824 RMS= 0.81057E-03 Markov E=    -406.7931760     t=   119020.2
Qu      30333 E=     -406.7939468633 steps=  572 RMS= 0.69824E-03 Markov E=    -406.7931760     t=   119022.4
Qu      30334 E=     -398.1937238186 steps=  876 RMS= 0.81605E-03 Markov E=    -406.7939469     t=   119026.1
Qu      30335 E=     2083.0760254751 steps=  494 RMS= 0.95535E-03 Markov E=    -406.7939469     t=   119027.9
Qu      30336 E=     -396.8984876801 steps=  519 RMS= 0.96643E-03 Markov E=    -406.7939469     t=   119029.7
Qu      30337 E=   148607.9869619712 steps= 4724 RMS= 0.93134E-03 Markov E=    -406.7939469     t=   119055.0
Qu      30338 E=     -401.8908299860 steps=  484 RMS= 0.95442E-03 Markov E=    -406.7939469     t=   119056.6
Qu      30339 E=     -396.8267179645 steps=  383 RMS= 0.91737E-03 Markov E=    -406.7939469     t=   119057.8
Qu      30340 E=     -384.6739956163 steps=  622 RMS= 0.88725E-03 Markov E=    -406.7939469     t=   119060.2
Qu      30341 E=     -405.4163494038 steps=  406 RMS= 0.96275E-03 Markov E=    -406.7939469     t=   119061.4
Qu      30342 E=     -396.5257659309 steps=  799 RMS= 0.88087E-03 Markov E=    -406.7939469     t=   119064.8
Qu      30343 E=     -406.7936839208 steps=  573 RMS= 0.95832E-03 Markov E=    -406.7939469     t=   119066.9
Qu      30344 E=     2109.8596947930 steps=  961 RMS= 0.93164E-03 Markov E=    -406.7936839     t=   119071.2
Qu      30345 E=     3289.8238386932 steps=  864 RMS= 0.59157E-03 Markov E=    -406.7936839     t=   119074.8
Qu      30346 E=     -381.2482361971 steps=  631 RMS= 0.99127E-03 Markov E=    -406.7936839     t=   119077.2
Qu      30347 E=     -396.2957861258 steps=  639 RMS= 0.93544E-03 Markov E=    -406.7936839     t=   119079.7
Qu      30348 E=     -392.8276105528 steps=  693 RMS= 0.36727E-03 Markov E=    -406.7936839     t=   119082.5
Qu      30349 E=     -393.6527948592 steps=  512 RMS= 0.94062E-03 Markov E=    -406.7936839     t=   119084.3
Qu      30350 E=     -399.0949828028 steps=  537 RMS= 0.77983E-03 Markov E=    -406.7936839     t=   119086.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      30351 E=     -406.6445861440 steps=  751 RMS= 0.78129E-03 Markov E=    -406.7936839     t=   119089.4
Qu      30352 E=     -391.3214693122 steps=  868 RMS= 0.93349E-03 Markov E=    -406.6445861     t=   119093.1
Qu      30353 E=     -406.7931419505 steps=  750 RMS= 0.93110E-03 Markov E=    -406.6445861     t=   119096.2
WARNING - Quench   30354  did not converge
Qu      30354 E=  1174784.9586819650 steps=10000 RMS=  3.7946     Markov E=    -406.7931420     t=   119152.1
Qu      30355 E=     -397.3459960534 steps=  748 RMS= 0.92191E-03 Markov E=    -406.7931420     t=   119155.3
Qu      30356 E=     -395.1538810377 steps=  552 RMS= 0.99326E-03 Markov E=    -406.7931420     t=   119157.3
Qu      30357 E=     -381.7251944316 steps=  911 RMS= 0.46608E-03 Markov E=    -406.7931420     t=   119161.4
Qu      30358 E=     -378.2369701977 steps=  739 RMS= 0.99221E-03 Markov E=    -406.7931420     t=   119164.5
Qu      30359 E=     -380.9592327392 steps=  463 RMS= 0.83820E-03 Markov E=    -406.7931420     t=   119166.1
Qu      30360 E=     -402.3887461460 steps=  749 RMS= 0.76568E-03 Markov E=    -406.7931420     t=   119169.2
Qu      30361 E=     -406.7931895650 steps=  470 RMS= 0.93125E-03 Markov E=    -406.7931420     t=   119170.8
Qu      30362 E=     -397.8876567965 steps=  597 RMS= 0.96028E-03 Markov E=    -406.7931896     t=   119173.0
Qu      30363 E=     -400.7440554731 steps=  726 RMS= 0.98384E-03 Markov E=    -406.7931896     t=   119176.0
Qu      30364 E=     -394.1275829734 steps=  747 RMS= 0.96105E-03 Markov E=    -406.7931896     t=   119178.9
Qu      30365 E=     2071.2184918778 steps=  961 RMS= 0.96427E-03 Markov E=    -406.7931896     t=   119183.3
Qu      30366 E=     -382.5566512126 steps= 1001 RMS= 0.93421E-03 Markov E=    -406.7931896     t=   119187.7
Qu      30367 E=     -385.5867866983 steps=  810 RMS= 0.88042E-03 Markov E=    -406.7931896     t=   119191.1
Qu      30368 E=     -406.7931830240 steps=  454 RMS= 0.94755E-03 Markov E=    -406.7931896     t=   119192.6
Qu      30369 E=     -399.4045629837 steps=  698 RMS= 0.96458E-03 Markov E=    -406.7931830     t=   119195.2
Qu      30370 E=     -406.7931691101 steps=  340 RMS= 0.96542E-03 Markov E=    -406.7931830     t=   119196.2
Qu      30371 E=     -406.7931512163 steps=  756 RMS= 0.76949E-03 Markov E=    -406.7931691     t=   119199.4
Qu      30372 E=     -392.0936744201 steps=  924 RMS= 0.84678E-03 Markov E=    -406.7931512     t=   119203.1
Qu      30373 E=     -384.2268633762 steps=  771 RMS= 0.81195E-03 Markov E=    -406.7931512     t=   119206.1
Qu      30374 E=     -397.3459804944 steps=  630 RMS= 0.71784E-03 Markov E=    -406.7931512     t=   119208.6
Qu      30375 E=     -406.7930954701 steps=  477 RMS= 0.97361E-03 Markov E=    -406.7931512     t=   119210.2
Qu      30376 E=     -406.7931757076 steps=  643 RMS= 0.95955E-03 Markov E=    -406.7930955     t=   119212.7
Qu      30377 E=     -399.0622858055 steps=  513 RMS= 0.84662E-03 Markov E=    -406.7931757     t=   119214.5
Qu      30378 E=     -388.2193983502 steps=  631 RMS= 0.85139E-03 Markov E=    -406.7931757     t=   119216.9
Qu      30379 E=     -398.7004009180 steps=  662 RMS= 0.98283E-03 Markov E=    -406.7931757     t=   119219.5
Qu      30380 E=     2095.9816830685 steps=  940 RMS= 0.98797E-03 Markov E=    -406.7931757     t=   119223.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30381  did not converge
Qu      30381 E=     -399.8963167557 steps=  992 RMS= 0.35998E+08 Markov E=    -406.7931757     t=   119227.8
Qu      30382 E=     -397.8393564653 steps=  716 RMS= 0.80350E-03 Markov E=    -406.7931757     t=   119230.8
Qu      30383 E=     -391.7880459545 steps=  748 RMS= 0.78128E-03 Markov E=    -406.7931757     t=   119234.0
Qu      30384 E=     -389.9911145316 steps=  771 RMS= 0.87951E-03 Markov E=    -406.7931757     t=   119237.3
Qu      30385 E=     -399.0949944623 steps=  671 RMS= 0.86053E-03 Markov E=    -406.7931757     t=   119240.0
Qu      30386 E=     -383.5659958911 steps=  856 RMS= 0.97719E-03 Markov E=    -406.7931757     t=   119243.8
Qu      30387 E=     -406.7933017586 steps=  787 RMS= 0.95295E-03 Markov E=    -406.7931757     t=   119247.1
Qu      30388 E=     -391.5361131947 steps=  859 RMS= 0.83722E-03 Markov E=    -406.7933018     t=   119250.7
Qu      30389 E=     -406.6905033563 steps=  828 RMS= 0.80843E-03 Markov E=    -406.7933018     t=   119254.2
Qu      30390 E=     -380.0665742359 steps=  991 RMS= 0.88868E-03 Markov E=    -406.6905034     t=   119258.4
Qu      30391 E=     -395.7993485443 steps=  531 RMS= 0.90935E-03 Markov E=    -406.6905034     t=   119260.3
Qu      30392 E=     -406.7932096142 steps=  577 RMS= 0.90857E-03 Markov E=    -406.6905034     t=   119262.5
Qu      30393 E=     -401.7359960164 steps=  660 RMS= 0.92807E-03 Markov E=    -406.7932096     t=   119265.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30394  did not converge
Qu      30394 E=     -397.8956536205 steps=  990 RMS=  6.4303     Markov E=    -406.7932096     t=   119269.5
Qu      30395 E=     -398.5664627224 steps=  693 RMS= 0.87690E-03 Markov E=    -406.7932096     t=   119272.3
Qu      30396 E=     -395.2732903451 steps=  751 RMS= 0.77761E-03 Markov E=    -406.7932096     t=   119275.4
Qu      30397 E=     -393.9941175705 steps=  502 RMS= 0.98600E-03 Markov E=    -406.7932096     t=   119277.1
Qu      30398 E=     -406.7931918676 steps=  477 RMS= 0.86222E-03 Markov E=    -406.7932096     t=   119278.7
Qu      30399 E=     -391.8368639372 steps=  903 RMS= 0.97098E-03 Markov E=    -406.7931919     t=   119282.7
Qu      30400 E=     -407.4531076051 steps=  821 RMS= 0.88761E-03 Markov E=    -406.7931919     t=   119286.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      30401 E=     -407.4531145263 steps=  429 RMS= 0.90323E-03 Markov E=    -407.4531076     t=   119287.6
Qu      30402 E=     -396.4909146827 steps=  740 RMS= 0.92764E-03 Markov E=    -407.4531145     t=   119290.6
Qu      30403 E=     -399.9582966967 steps=  629 RMS= 0.99206E-03 Markov E=    -407.4531145     t=   119293.1
Qu      30404 E=     -395.7191259713 steps=  758 RMS= 0.82042E-03 Markov E=    -407.4531145     t=   119296.2
Qu      30405 E=     -407.4531143139 steps=  455 RMS= 0.90857E-03 Markov E=    -407.4531145     t=   119297.8
Qu      30406 E=     -396.6787315046 steps=  822 RMS= 0.89901E-03 Markov E=    -407.4531143     t=   119301.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30407  did not converge
Qu      30407 E=   405325.1048678058 steps= 7475 RMS= 0.26284E-01 Markov E=    -407.4531143     t=   119341.8
Qu      30408 E=     -391.2523039562 steps=  648 RMS= 0.87695E-03 Markov E=    -407.4531143     t=   119344.4
Qu      30409 E=     -396.1026577173 steps=  454 RMS= 0.87935E-03 Markov E=    -407.4531143     t=   119345.8
Qu      30410 E=     -401.1135766735 steps=  417 RMS= 0.99663E-03 Markov E=    -407.4531143     t=   119347.1
Qu      30411 E=     -407.5135418920 steps=  599 RMS= 0.90696E-03 Markov E=    -407.4531143     t=   119349.5
Qu      30412 E=     2086.1894806664 steps=  635 RMS= 0.94062E-03 Markov E=    -407.5135419     t=   119352.0
Qu      30413 E=     -379.6432490946 steps=  757 RMS= 0.83581E-03 Markov E=    -407.5135419     t=   119355.1
Qu      30414 E=     -407.4531013092 steps=  366 RMS= 0.93277E-03 Markov E=    -407.5135419     t=   119356.2
Qu      30415 E=     -403.9534482787 steps=  631 RMS= 0.80681E-03 Markov E=    -407.4531013     t=   119358.8
Qu      30416 E=     -402.9655769772 steps=  675 RMS= 0.89004E-03 Markov E=    -407.4531013     t=   119361.5
Qu      30417 E=     -403.9534397654 steps=  610 RMS= 0.92264E-03 Markov E=    -407.4531013     t=   119363.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30418  did not converge
Qu      30418 E=     -391.7201699564 steps=  995 RMS= 0.21697E+07 Markov E=    -407.4531013     t=   119368.3
Qu      30419 E=     3324.7916347378 steps= 1038 RMS= 0.70410E-03 Markov E=    -407.4531013     t=   119373.1
Qu      30420 E=     -393.8049454280 steps=  844 RMS= 0.82103E-03 Markov E=    -407.4531013     t=   119376.8
Qu      30421 E=     -384.0076414119 steps=  741 RMS= 0.73620E-03 Markov E=    -407.4531013     t=   119379.8
Qu      30422 E=     -384.6530295391 steps=  721 RMS= 0.98422E-03 Markov E=    -407.4531013     t=   119382.8
Qu      30423 E=     -402.2150525288 steps=  801 RMS= 0.66302E-03 Markov E=    -407.4531013     t=   119386.3
Qu      30424 E=     -403.9534170046 steps=  551 RMS= 0.93703E-03 Markov E=    -407.4531013     t=   119388.4
Qu      30425 E=     -398.9827606045 steps=  500 RMS= 0.91883E-03 Markov E=    -407.4531013     t=   119390.1
Qu      30426 E=     -390.6051330260 steps=  627 RMS= 0.96166E-03 Markov E=    -407.4531013     t=   119392.5
Qu      30427 E=     -405.9900067210 steps=  422 RMS= 0.97994E-03 Markov E=    -407.4531013     t=   119393.9
Qu      30428 E=     -400.1869845599 steps=  412 RMS= 0.88830E-03 Markov E=    -407.4531013     t=   119395.1
Qu      30429 E=     -392.8725636862 steps=  860 RMS= 0.86013E-03 Markov E=    -407.4531013     t=   119398.9
Qu      30430 E=     -403.4968049598 steps=  424 RMS= 0.58048E-03 Markov E=    -407.4531013     t=   119400.3
Qu      30431 E=     -407.5777244954 steps=  881 RMS= 0.88208E-03 Markov E=    -407.4531013     t=   119404.2
Qu      30432 E=     -390.2487868980 steps=  462 RMS= 0.96766E-03 Markov E=    -407.5777245     t=   119405.7
Qu      30433 E=     -401.3227936108 steps=  708 RMS= 0.87491E-03 Markov E=    -407.5777245     t=   119408.6
Qu      30434 E=     -402.5515214053 steps= 1075 RMS= 0.90315E-03 Markov E=    -407.5777245     t=   119413.4
Qu      30435 E=     -394.5165904006 steps=  700 RMS= 0.87496E-03 Markov E=    -407.5777245     t=   119416.1
Qu      30436 E=     -395.6725263722 steps=  605 RMS= 0.92975E-03 Markov E=    -407.5777245     t=   119418.4
Qu      30437 E=     2085.5544218363 steps=  678 RMS= 0.92288E-03 Markov E=    -407.5777245     t=   119421.1
Qu      30438 E=     -400.7794260085 steps=  728 RMS= 0.66332E-03 Markov E=    -407.5777245     t=   119424.2
Qu      30439 E=     -397.0290695371 steps=  722 RMS= 0.94250E-03 Markov E=    -407.5777245     t=   119427.1
Qu      30440 E=     -407.4531123717 steps=  505 RMS= 0.84925E-03 Markov E=    -407.5777245     t=   119428.9
Qu      30441 E=     -407.4531162034 steps=  724 RMS= 0.97277E-03 Markov E=    -407.4531124     t=   119431.8
Qu      30442 E=     -390.4524939108 steps=  500 RMS= 0.90664E-03 Markov E=    -407.4531162     t=   119433.6
Qu      30443 E=     -393.8347734431 steps=  761 RMS= 0.68291E-03 Markov E=    -407.4531162     t=   119436.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30444  did not converge
Qu      30444 E=     -394.1467698318 steps=  991 RMS=  29.558     Markov E=    -407.4531162     t=   119441.2
Qu      30445 E=     2100.7454076912 steps=  841 RMS= 0.56886E-03 Markov E=    -407.4531162     t=   119444.8
Qu      30446 E=     -407.4531002355 steps=  375 RMS= 0.79239E-03 Markov E=    -407.4531162     t=   119445.9
Qu      30447 E=     -399.8047713876 steps=  691 RMS= 0.96088E-03 Markov E=    -407.4531002     t=   119448.8
Qu      30448 E=     -399.8266432804 steps=  605 RMS= 0.95172E-03 Markov E=    -407.4531002     t=   119451.1
Qu      30449 E=     -396.0037570548 steps=  453 RMS= 0.89090E-03 Markov E=    -407.4531002     t=   119452.7
Qu      30450 E=     -367.1289088423 steps=  914 RMS= 0.67738E-03 Markov E=    -407.4531002     t=   119456.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      30451 E=     -404.2034436176 steps=  778 RMS= 0.82870E-03 Markov E=    -407.4531002     t=   119460.0
Qu      30452 E=     3285.6875837614 steps=  894 RMS= 0.99317E-03 Markov E=    -407.4531002     t=   119463.9
Qu      30453 E=     -387.4007869264 steps=  464 RMS= 0.91147E-03 Markov E=    -407.4531002     t=   119465.5
Qu      30454 E=     -398.2652135818 steps=  792 RMS= 0.98661E-03 Markov E=    -407.4531002     t=   119468.8
Qu      30455 E=     -398.2317298012 steps=  691 RMS= 0.89313E-03 Markov E=    -407.4531002     t=   119471.7
Qu      30456 E=     -399.4444744593 steps= 1322 RMS= 0.77621E-03 Markov E=    -407.4531002     t=   119478.0
Qu      30457 E=     -391.1037559570 steps=  740 RMS= 0.89198E-03 Markov E=    -407.4531002     t=   119481.1
Qu      30458 E=     -398.9143383130 steps=  677 RMS= 0.78113E-03 Markov E=    -407.4531002     t=   119483.8
Qu      30459 E=     -407.4536476447 steps=  661 RMS= 0.79574E-03 Markov E=    -407.4531002     t=   119486.4
Qu      30460 E=     -403.9534484316 steps=  505 RMS= 0.97393E-03 Markov E=    -407.4536476     t=   119488.2
Qu      30461 E=     -403.4810250694 steps=  535 RMS= 0.93653E-03 Markov E=    -403.9534484     t=   119490.1
Qu      30462 E=     -394.2972631767 steps=  836 RMS= 0.74636E-03 Markov E=    -403.4810251     t=   119493.6
Qu      30463 E=     -402.6151952700 steps=  861 RMS= 0.90163E-03 Markov E=    -403.4810251     t=   119497.4
Qu      30464 E=     -403.8118466609 steps=  399 RMS= 0.94865E-03 Markov E=    -403.4810251     t=   119498.6
Qu      30465 E=     -403.4273688790 steps=  751 RMS= 0.81600E-03 Markov E=    -403.8118467     t=   119501.8
Qu      30466 E=     -403.8118185185 steps=  370 RMS= 0.89565E-03 Markov E=    -403.4273689     t=   119502.9
Qu      30467 E=     -401.5957742421 steps=  654 RMS= 0.76035E-03 Markov E=    -403.8118185     t=   119505.5
Qu      30468 E=     -401.5959107932 steps=  544 RMS= 0.94691E-03 Markov E=    -401.5957742     t=   119507.4
Qu      30469 E=     -399.3549101294 steps=  595 RMS= 0.81639E-03 Markov E=    -401.5959108     t=   119509.7
Qu      30470 E=     -401.5959300197 steps=  514 RMS= 0.94570E-03 Markov E=    -401.5959108     t=   119511.5
Qu      30471 E=     -394.0278359693 steps=  741 RMS= 0.97041E-03 Markov E=    -401.5959300     t=   119514.7
Qu      30472 E=     -401.5959446762 steps=  498 RMS= 0.99704E-03 Markov E=    -401.5959300     t=   119516.4
Qu      30473 E=     -401.6193057306 steps=  844 RMS= 0.94524E-03 Markov E=    -401.5959447     t=   119520.0
Qu      30474 E=     -401.5988434830 steps=  590 RMS= 0.66850E-03 Markov E=    -401.6193057     t=   119522.3
Qu      30475 E=     -403.8120339859 steps=  634 RMS= 0.69605E-03 Markov E=    -401.5988435     t=   119524.8
Qu      30476 E=     -403.8118937829 steps=  390 RMS= 0.89322E-03 Markov E=    -403.8120340     t=   119526.0
Qu      30477 E=     -403.8118278336 steps=  431 RMS= 0.81722E-03 Markov E=    -403.8118938     t=   119527.4
Qu      30478 E=     -404.1989582363 steps=  471 RMS= 0.98611E-03 Markov E=    -403.8118278     t=   119528.9
Qu      30479 E=     -401.1830868429 steps=  851 RMS= 0.84494E-03 Markov E=    -404.1989582     t=   119532.6
Qu      30480 E=     -395.0102582094 steps=  913 RMS= 0.92895E-03 Markov E=    -404.1989582     t=   119536.6
Qu      30481 E=     -401.2084447368 steps=  798 RMS= 0.46156E-03 Markov E=    -404.1989582     t=   119540.1
Qu      30482 E=     -401.2082036704 steps=  655 RMS= 0.96072E-03 Markov E=    -404.1989582     t=   119542.7
Qu      30483 E=     -401.2084608027 steps=  495 RMS= 0.90345E-03 Markov E=    -401.2082037     t=   119544.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30484  did not converge
Qu      30484 E=   561941.9415786854 steps= 6987 RMS= 0.66542E-02 Markov E=    -401.2084608     t=   119583.2
Qu      30485 E=     -396.4792288012 steps=  744 RMS= 0.82474E-03 Markov E=    -401.2084608     t=   119586.2
Qu      30486 E=     -397.1296106081 steps=  832 RMS= 0.80742E-03 Markov E=    -401.2084608     t=   119589.9
Qu      30487 E=     -399.2276043687 steps=  812 RMS= 0.75054E-03 Markov E=    -401.2084608     t=   119593.4
Qu      30488 E=     -401.2216600755 steps=  687 RMS= 0.99401E-03 Markov E=    -401.2084608     t=   119596.2
Qu      30489 E=     -401.2081233469 steps=  589 RMS= 0.96856E-03 Markov E=    -401.2216601     t=   119598.4
WARNING - Quench   30490  did not converge
Qu      30490 E=   389376.5291880539 steps=10000 RMS=  1.6072     Markov E=    -401.2081233     t=   119653.7
Qu      30491 E=     3324.7594681319 steps= 1155 RMS= 0.84358E-03 Markov E=    -401.2081233     t=   119659.0
Qu      30492 E=     -401.2083764924 steps=  417 RMS= 0.80569E-03 Markov E=    -401.2081233     t=   119660.3
Qu      30493 E=     -401.2083947540 steps=  454 RMS= 0.88177E-03 Markov E=    -401.2083765     t=   119661.8
Qu      30494 E=     -401.0449227309 steps=  772 RMS= 0.97656E-03 Markov E=    -401.2083948     t=   119664.9
Qu      30495 E=     -401.2694065212 steps=  841 RMS= 0.91399E-03 Markov E=    -401.0449227     t=   119668.5
Qu      30496 E=     -401.2084438025 steps=  519 RMS= 0.71837E-03 Markov E=    -401.2694065     t=   119670.3
Qu      30497 E=     -401.2083598594 steps=  602 RMS= 0.97738E-03 Markov E=    -401.2084438     t=   119672.6
Qu      30498 E=     -401.2083353948 steps=  553 RMS= 0.97549E-03 Markov E=    -401.2083599     t=   119674.6
Qu      30499 E=     -401.2084203435 steps=  505 RMS= 0.86719E-03 Markov E=    -401.2083354     t=   119676.3
Qu      30500 E=     -401.2528705719 steps=  912 RMS= 0.60569E-03 Markov E=    -401.2084203     t=   119680.3
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      30501 E=     -395.7681519286 steps=  791 RMS= 0.98939E-03 Markov E=    -401.2528706     t=   119683.6
Qu      30502 E=     2784.8500016370 steps=  834 RMS= 0.61828E-03 Markov E=    -401.2528706     t=   119687.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30503  did not converge
Qu      30503 E=   558139.5587129340 steps= 6637 RMS= 0.27153E-02 Markov E=    -401.2528706     t=   119723.7
Qu      30504 E=     -401.0304250902 steps=  756 RMS= 0.78603E-03 Markov E=    -401.2528706     t=   119726.7
Qu      30505 E=     -400.9193593852 steps=  811 RMS= 0.85703E-03 Markov E=    -401.0304251     t=   119730.1
Qu      30506 E=     -401.0833409340 steps=  803 RMS= 0.97036E-03 Markov E=    -400.9193594     t=   119733.4
Qu      30507 E=     -401.2084441344 steps=  903 RMS= 0.84437E-03 Markov E=    -401.0833409     t=   119737.4
Qu      30508 E=     -397.8202778458 steps=  734 RMS= 0.87679E-03 Markov E=    -401.2084441     t=   119740.5
Qu      30509 E=     -395.6272617206 steps=  611 RMS= 0.96626E-03 Markov E=    -401.2084441     t=   119742.8
Qu      30510 E=     -389.0084260479 steps=  986 RMS= 0.80378E-03 Markov E=    -401.2084441     t=   119747.2
Qu      30511 E=     3304.4130023371 steps=  716 RMS= 0.92483E-03 Markov E=    -401.2084441     t=   119750.3
Qu      30512 E=     -401.2207670223 steps=  707 RMS= 0.98933E-03 Markov E=    -401.2084441     t=   119753.2
Qu      30513 E=     -401.2084156961 steps=  515 RMS= 0.90181E-03 Markov E=    -401.2207670     t=   119755.0
Qu      30514 E=     -401.2083389080 steps=  485 RMS= 0.88614E-03 Markov E=    -401.2084157     t=   119756.7
Qu      30515 E=     -401.0966831855 steps=  822 RMS= 0.95311E-03 Markov E=    -401.2083389     t=   119760.1
Qu      30516 E=     -398.4213271990 steps=  833 RMS= 0.89284E-03 Markov E=    -401.0966832     t=   119763.7
Qu      30517 E=     -397.9507916835 steps=  571 RMS= 0.93483E-03 Markov E=    -398.4213272     t=   119765.8
Qu      30518 E=     -398.4205370046 steps=  754 RMS= 0.83333E-03 Markov E=    -397.9507917     t=   119768.9
Qu      30519 E=     -393.7623165998 steps=  432 RMS= 0.90268E-03 Markov E=    -398.4205370     t=   119770.2
Qu      30520 E=     -392.8794051119 steps=  533 RMS= 0.85269E-03 Markov E=    -398.4205370     t=   119772.1
Qu      30521 E=     -386.7191598445 steps=  988 RMS= 0.95816E-03 Markov E=    -398.4205370     t=   119776.2
Qu      30522 E=     -398.4200111968 steps=  772 RMS= 0.94466E-03 Markov E=    -398.4205370     t=   119779.4
Qu      30523 E=     -400.1461452718 steps=  675 RMS= 0.80514E-03 Markov E=    -398.4200112     t=   119782.1
Qu      30524 E=     -398.5871104231 steps=  908 RMS= 0.76267E-03 Markov E=    -400.1461453     t=   119786.0
Qu      30525 E=     -399.6308669559 steps=  840 RMS= 0.87017E-03 Markov E=    -398.5871104     t=   119789.7
Qu      30526 E=     -396.6087891879 steps=  902 RMS= 0.98039E-03 Markov E=    -399.6308670     t=   119793.7
Qu      30527 E=     -400.1461229014 steps= 1023 RMS= 0.67869E-03 Markov E=    -399.6308670     t=   119798.4
Qu      30528 E=     -384.7818397208 steps=  827 RMS= 0.92908E-03 Markov E=    -400.1461229     t=   119802.0
Qu      30529 E=     -395.7684931435 steps=  671 RMS= 0.95115E-03 Markov E=    -400.1461229     t=   119804.7
Qu      30530 E=     -384.0277304357 steps=  825 RMS= 0.71430E-03 Markov E=    -400.1461229     t=   119808.1
Qu      30531 E=     -400.1463256724 steps=  816 RMS= 0.76603E-03 Markov E=    -400.1461229     t=   119811.6
Qu      30532 E=     -400.1461186600 steps=  804 RMS= 0.87566E-03 Markov E=    -400.1463257     t=   119815.0
Qu      30533 E=     -400.1462453084 steps=  644 RMS= 0.92728E-03 Markov E=    -400.1461187     t=   119817.5
Qu      30534 E=     -392.1813237026 steps=  734 RMS= 0.95385E-03 Markov E=    -400.1462453     t=   119820.6
WARNING - Quench   30535  did not converge
Qu      30535 E=  1012154.7024044410 steps=10000 RMS=  1.7644     Markov E=    -400.1462453     t=   119878.3
Qu      30536 E=     -398.2480804155 steps=  803 RMS= 0.79425E-03 Markov E=    -400.1462453     t=   119881.7
WARNING - Quench   30537  did not converge
Qu      30537 E=   912942.5471527998 steps=10000 RMS=  6.2156     Markov E=    -398.2480804     t=   119938.5
WARNING - Quench   30538  did not converge
Qu      30538 E=  1044789.4412766780 steps=10000 RMS=  1.2285     Markov E=    -398.2480804     t=   119994.7
Qu      30539 E=     -399.6932202473 steps=  847 RMS= 0.64557E-03 Markov E=    -398.2480804     t=   119998.3
Qu      30540 E=     -400.0158783724 steps=  657 RMS= 0.95880E-03 Markov E=    -399.6932202     t=   120001.0
Qu      30541 E=     -397.1321120789 steps=  664 RMS= 0.72967E-03 Markov E=    -400.0158784     t=   120003.6
Qu      30542 E=     -400.0158164662 steps=  721 RMS= 0.80782E-03 Markov E=    -400.0158784     t=   120006.6
Qu      30543 E=     -393.9611971237 steps=  615 RMS= 0.99911E-03 Markov E=    -400.0158165     t=   120008.9
Qu      30544 E=     -400.0160283703 steps=  385 RMS= 0.96592E-03 Markov E=    -400.0158165     t=   120010.1
Qu      30545 E=     -400.0161749259 steps= 1022 RMS= 0.42549E-03 Markov E=    -400.0160284     t=   120014.7
Qu      30546 E=     -396.2222589279 steps=  667 RMS= 0.92704E-03 Markov E=    -400.0161749     t=   120017.3
Qu      30547 E=     -391.8998915410 steps=  749 RMS= 0.84336E-03 Markov E=    -400.0161749     t=   120020.4
Qu      30548 E=     -399.6995217755 steps=  935 RMS= 0.63157E-03 Markov E=    -400.0161749     t=   120024.5
Qu      30549 E=     -399.7475251732 steps=  726 RMS= 0.82081E-03 Markov E=    -399.6995218     t=   120027.4
Qu      30550 E=     -395.5705275096 steps=  434 RMS= 0.90111E-03 Markov E=    -399.7475252     t=   120028.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      30551 E=     -399.8735684565 steps=  833 RMS= 0.83235E-03 Markov E=    -399.7475252     t=   120032.2
Qu      30552 E=     -400.0158631237 steps=  532 RMS= 0.99029E-03 Markov E=    -399.8735685     t=   120034.1
Qu      30553 E=     -397.9368737159 steps=  813 RMS= 0.91715E-03 Markov E=    -400.0158631     t=   120037.5
Qu      30554 E=     -400.0161023887 steps=  621 RMS= 0.71316E-03 Markov E=    -400.0158631     t=   120039.8
Qu      30555 E=     -392.2310369524 steps=  772 RMS= 0.88324E-03 Markov E=    -400.0161024     t=   120043.0
Qu      30556 E=     -393.7853866002 steps=  844 RMS= 0.74164E-03 Markov E=    -400.0161024     t=   120046.5
Qu      30557 E=     -400.0157832303 steps=  614 RMS= 0.95776E-03 Markov E=    -400.0161024     t=   120048.8
WARNING - Quench   30558  did not converge
Qu      30558 E=  1341150.7876705640 steps=10000 RMS=  6.8461     Markov E=    -400.0157832     t=   120104.9
WARNING - Quench   30559  did not converge
Qu      30559 E=  1013932.0388155270 steps=10000 RMS=  5.1196     Markov E=    -400.0157832     t=   120159.6
Qu      30560 E=     -401.2588515475 steps=  577 RMS= 0.80642E-03 Markov E=    -400.0157832     t=   120161.7
Qu      30561 E=     -400.4690809506 steps=  868 RMS= 0.91452E-03 Markov E=    -401.2588515     t=   120165.2
Qu      30562 E=     -389.6496701089 steps=  728 RMS= 0.82035E-03 Markov E=    -400.4690810     t=   120168.2
Qu      30563 E=     2090.6581139223 steps=  768 RMS= 0.63606E-03 Markov E=    -400.4690810     t=   120171.3
Qu      30564 E=     -395.9731961414 steps=  774 RMS= 0.76940E-03 Markov E=    -400.4690810     t=   120174.5
Qu      30565 E=     -397.2589722797 steps=  704 RMS= 0.96230E-03 Markov E=    -400.4690810     t=   120177.3
Qu      30566 E=     -397.0565925177 steps=  465 RMS= 0.90429E-03 Markov E=    -400.4690810     t=   120178.9
Qu      30567 E=     -402.4843799392 steps=  717 RMS= 0.93845E-03 Markov E=    -400.4690810     t=   120181.7
Qu      30568 E=     -395.6687781180 steps=  792 RMS= 0.99271E-03 Markov E=    -402.4843799     t=   120185.1
Qu      30569 E=     -402.6136596132 steps=  501 RMS= 0.93351E-03 Markov E=    -402.4843799     t=   120186.8
Qu      30570 E=     -397.4691607755 steps=  845 RMS= 0.97870E-03 Markov E=    -402.6136596     t=   120190.5
Qu      30571 E=     -394.8557985860 steps=  876 RMS= 0.62994E-03 Markov E=    -402.6136596     t=   120194.1
Qu      30572 E=     -399.6004543508 steps=  711 RMS= 0.96731E-03 Markov E=    -402.6136596     t=   120197.1
Qu      30573 E=     2103.8301773551 steps=  969 RMS= 0.70300E-03 Markov E=    -402.6136596     t=   120201.3
Qu      30574 E=     -402.7993100716 steps=  659 RMS= 0.77058E-03 Markov E=    -402.6136596     t=   120204.0
Qu      30575 E=     -398.3598852840 steps=  924 RMS= 0.62291E-03 Markov E=    -402.7993101     t=   120207.9
Qu      30576 E=     -402.7992937330 steps=  423 RMS= 0.97111E-03 Markov E=    -402.7993101     t=   120209.2
Qu      30577 E=     -402.7993029050 steps=  566 RMS= 0.91730E-03 Markov E=    -402.7992937     t=   120211.2
Qu      30578 E=     -391.7862150227 steps=  653 RMS= 0.85382E-03 Markov E=    -402.7993029     t=   120213.7
Qu      30579 E=     -400.1018809939 steps= 1031 RMS= 0.71835E-03 Markov E=    -402.7993029     t=   120218.2
Qu      30580 E=     -402.6136592410 steps=  491 RMS= 0.84097E-03 Markov E=    -402.7993029     t=   120219.8
Qu      30581 E=     -397.8015931347 steps=  630 RMS= 0.77439E-03 Markov E=    -402.6136592     t=   120222.2
Qu      30582 E=     -402.7993316139 steps=  514 RMS= 0.90307E-03 Markov E=    -402.6136592     t=   120224.0
Qu      30583 E=     -402.6136586958 steps=  594 RMS= 0.84363E-03 Markov E=    -402.7993316     t=   120226.2
Qu      30584 E=     -384.0204674450 steps=  986 RMS= 0.96737E-03 Markov E=    -402.6136587     t=   120230.6
Qu      30585 E=     -396.5083273580 steps=  617 RMS= 0.96027E-03 Markov E=    -402.6136587     t=   120233.0
Qu      30586 E=     -402.6136683719 steps=  821 RMS= 0.98658E-03 Markov E=    -402.6136587     t=   120236.5
Qu      30587 E=     -384.7733466548 steps=  665 RMS= 0.97235E-03 Markov E=    -402.6136684     t=   120239.2
Qu      30588 E=     -402.3592361378 steps=  693 RMS= 0.99231E-03 Markov E=    -402.6136684     t=   120242.0
Qu      30589 E=     -402.3434635318 steps=  541 RMS= 0.92120E-03 Markov E=    -402.3592361     t=   120244.0
Qu      30590 E=     -398.0903117933 steps=  530 RMS= 0.82917E-03 Markov E=    -402.3434635     t=   120246.0
Qu      30591 E=     -391.2156861641 steps=  723 RMS= 0.92705E-03 Markov E=    -402.3434635     t=   120248.9
Qu      30592 E=     -402.0063996586 steps=  674 RMS= 0.93781E-03 Markov E=    -402.3434635     t=   120251.6
Qu      30593 E=     -391.3791396314 steps=  748 RMS= 0.69535E-03 Markov E=    -402.0063997     t=   120254.6
Qu      30594 E=     -402.0100651701 steps=  512 RMS= 0.78064E-03 Markov E=    -402.0063997     t=   120256.4
Qu      30595 E=     -402.6136635636 steps=  495 RMS= 0.89821E-03 Markov E=    -402.0100652     t=   120258.1
Qu      30596 E=     -386.2079419623 steps=  703 RMS= 0.73114E-03 Markov E=    -402.6136636     t=   120261.0
Qu      30597 E=     -389.9078538179 steps=  655 RMS= 0.99552E-03 Markov E=    -402.6136636     t=   120263.5
Qu      30598 E=     -400.2571727122 steps=  758 RMS= 0.97304E-03 Markov E=    -402.6136636     t=   120266.6
Qu      30599 E=     -393.2712670148 steps=  976 RMS= 0.85695E-03 Markov E=    -400.2571727     t=   120270.9
Qu      30600 E=     -401.1310696648 steps=  554 RMS= 0.94196E-03 Markov E=    -400.2571727     t=   120272.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      30601 E=     -403.0146322694 steps=  732 RMS= 0.45943E-03 Markov E=    -401.1310697     t=   120276.1
Qu      30602 E=     -402.3853490224 steps=  895 RMS= 0.88406E-03 Markov E=    -403.0146323     t=   120279.8
Qu      30603 E=     -399.9613699898 steps=  863 RMS= 0.88639E-03 Markov E=    -402.3853490     t=   120283.4
Qu      30604 E=     -401.4769942527 steps=  445 RMS= 0.99562E-03 Markov E=    -402.3853490     t=   120284.9
Qu      30605 E=     -401.4769816492 steps=  445 RMS= 0.82190E-03 Markov E=    -401.4769943     t=   120286.3
Qu      30606 E=     -401.5959496665 steps=  726 RMS= 0.87977E-03 Markov E=    -401.4769816     t=   120289.3
Qu      30607 E=     -399.3548027112 steps=  680 RMS= 0.88549E-03 Markov E=    -401.5959497     t=   120292.0
Qu      30608 E=     -397.7182173367 steps=  836 RMS= 0.86372E-03 Markov E=    -399.3548027     t=   120295.4
Qu      30609 E=     -398.6113369557 steps=  678 RMS= 0.88325E-03 Markov E=    -399.3548027     t=   120298.1
WARNING - Quench   30610  did not converge
Qu      30610 E=   969664.3718653428 steps=10000 RMS=  2.9435     Markov E=    -398.6113370     t=   120352.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30611  did not converge
Qu      30611 E=     2977.8434427975 steps=  989 RMS= 0.23611E-01 Markov E=    -398.6113370     t=   120356.9
Qu      30612 E=     -397.5627173202 steps=  661 RMS= 0.95597E-03 Markov E=    -398.6113370     t=   120359.5
Qu      30613 E=     -398.9241273439 steps=  857 RMS= 0.59253E-03 Markov E=    -398.6113370     t=   120363.2
Qu      30614 E=     -386.0025267010 steps=  630 RMS= 0.94899E-03 Markov E=    -398.9241273     t=   120365.6
Qu      30615 E=     -398.5150275120 steps=  797 RMS= 0.96609E-03 Markov E=    -398.9241273     t=   120368.8
Qu      30616 E=     -399.3548612041 steps=  782 RMS= 0.91286E-03 Markov E=    -398.5150275     t=   120372.1
Qu      30617 E=     -399.3548432496 steps=  492 RMS= 0.97538E-03 Markov E=    -399.3548612     t=   120373.7
Qu      30618 E=     -399.3549717920 steps=  757 RMS= 0.45232E-03 Markov E=    -399.3548432     t=   120376.8
Qu      30619 E=     2979.9051764459 steps= 1231 RMS= 0.86734E-03 Markov E=    -399.3549718     t=   120382.5
Qu      30620 E=     -398.1768242979 steps=  491 RMS= 0.89569E-03 Markov E=    -399.3549718     t=   120384.1
Qu      30621 E=     -399.0865282207 steps=  556 RMS= 0.91057E-03 Markov E=    -399.3549718     t=   120386.2
Qu      30622 E=     -396.8255533107 steps=  443 RMS= 0.97254E-03 Markov E=    -399.0865282     t=   120387.6
Qu      30623 E=     -399.3548614423 steps=  617 RMS= 0.86024E-03 Markov E=    -399.0865282     t=   120390.0
Qu      30624 E=     -394.0925437141 steps=  785 RMS= 0.72693E-03 Markov E=    -399.3548614     t=   120393.3
Qu      30625 E=     -398.2127052270 steps=  774 RMS= 0.64799E-03 Markov E=    -399.3548614     t=   120396.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30626  did not converge
Qu      30626 E=     -372.1737929903 steps=  995 RMS= 0.11687E-01 Markov E=    -398.2127052     t=   120401.1
Qu      30627 E=     -398.1198417189 steps=  729 RMS= 0.81368E-03 Markov E=    -398.2127052     t=   120404.2
Qu      30628 E=     3330.4088425830 steps=  984 RMS= 0.60664E-03 Markov E=    -398.1198417     t=   120408.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30629  did not converge
Qu      30629 E=     -379.1637946993 steps=  993 RMS= 0.20367E-02 Markov E=    -398.1198417     t=   120413.1
Qu      30630 E=     -380.5141807442 steps=  742 RMS= 0.70699E-03 Markov E=    -398.1198417     t=   120416.2
Qu      30631 E=     -392.1549119995 steps=  602 RMS= 0.92977E-03 Markov E=    -398.1198417     t=   120418.5
Qu      30632 E=     -384.9875420158 steps=  704 RMS= 0.95125E-03 Markov E=    -398.1198417     t=   120421.3
WARNING - Quench   30633  did not converge
Qu      30633 E=  1014905.8776520860 steps=10000 RMS=  1.5655     Markov E=    -398.1198417     t=   120477.8
Qu      30634 E=     -390.7055778370 steps=  729 RMS= 0.59863E-03 Markov E=    -398.1198417     t=   120480.8
Qu      30635 E=     -373.7209544630 steps=  544 RMS= 0.96316E-03 Markov E=    -398.1198417     t=   120482.8
WARNING - Quench   30636  did not converge
Qu      30636 E=   943431.0491860904 steps=10000 RMS=  1.8757     Markov E=    -398.1198417     t=   120538.3
Qu      30637 E=     -397.7875702367 steps=  908 RMS= 0.59666E-03 Markov E=    -398.1198417     t=   120542.3
Qu      30638 E=     -384.2067799978 steps=  661 RMS= 0.97269E-03 Markov E=    -397.7875702     t=   120544.9
Qu      30639 E=     -386.2541109742 steps=  877 RMS= 0.47733E-03 Markov E=    -397.7875702     t=   120548.7
Qu      30640 E=     -393.3784268237 steps=  726 RMS= 0.78746E-03 Markov E=    -397.7875702     t=   120551.7
Qu      30641 E=     -385.9262884330 steps= 1092 RMS= 0.84883E-03 Markov E=    -397.7875702     t=   120556.6
Qu      30642 E=     -372.3219741350 steps=  792 RMS= 0.78919E-03 Markov E=    -397.7875702     t=   120559.9
Qu      30643 E=     -393.3040083390 steps=  926 RMS= 0.66688E-03 Markov E=    -397.7875702     t=   120563.9
Qu      30644 E=     -395.3975947845 steps=  783 RMS= 0.89234E-03 Markov E=    -397.7875702     t=   120567.2
Qu      30645 E=     -380.1259399116 steps=  842 RMS= 0.92299E-03 Markov E=    -395.3975948     t=   120570.8
Qu      30646 E=     -385.6265582328 steps=  898 RMS= 0.89123E-03 Markov E=    -395.3975948     t=   120574.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30647  did not converge
Qu      30647 E=     -391.7644442458 steps=  993 RMS= 0.12614E-01 Markov E=    -395.3975948     t=   120579.1
Qu      30648 E=     -389.1182507704 steps=  867 RMS= 0.70685E-03 Markov E=    -395.3975948     t=   120582.8
Qu      30649 E=     -392.5346544203 steps=  692 RMS= 0.98660E-03 Markov E=    -395.3975948     t=   120585.6
Qu      30650 E=     -384.7780869331 steps=  449 RMS= 0.89427E-03 Markov E=    -395.3975948     t=   120587.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      30651 E=     -376.9482078427 steps=  936 RMS= 0.83592E-03 Markov E=    -395.3975948     t=   120590.9
Qu      30652 E=     -385.7924098421 steps=  941 RMS= 0.66621E-03 Markov E=    -395.3975948     t=   120595.0
Qu      30653 E=     -391.6583066735 steps=  534 RMS= 0.95766E-03 Markov E=    -395.3975948     t=   120596.9
Qu      30654 E=     -395.4051747751 steps=  833 RMS= 0.79342E-03 Markov E=    -395.3975948     t=   120600.5
Qu      30655 E=     -386.7703229802 steps=  996 RMS= 0.45227E-03 Markov E=    -395.4051748     t=   120604.9
WARNING - Quench   30656  did not converge
Qu      30656 E=   391077.6834437690 steps=10000 RMS= 0.84124E-01 Markov E=    -395.4051748     t=   120660.3
Qu      30657 E=     -390.4332193965 steps=  600 RMS= 0.97744E-03 Markov E=    -395.4051748     t=   120662.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30658  did not converge
Qu      30658 E=     -388.1684253554 steps=  989 RMS= 0.15533     Markov E=    -395.4051748     t=   120667.1
Qu      30659 E=     -391.0862499631 steps=  433 RMS= 0.82699E-03 Markov E=    -395.4051748     t=   120668.4
Qu      30660 E=     -389.8986076770 steps=  365 RMS= 0.88824E-03 Markov E=    -391.0862500     t=   120669.5
Qu      30661 E=     -396.0353626634 steps=  988 RMS= 0.85883E-03 Markov E=    -391.0862500     t=   120673.9
Qu      30662 E=     -393.9133987567 steps=  973 RMS= 0.95315E-03 Markov E=    -396.0353627     t=   120678.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30663  did not converge
Qu      30663 E=     -379.2591558617 steps=  994 RMS= 0.51945E-02 Markov E=    -396.0353627     t=   120682.4
Qu      30664 E=     -384.8632235296 steps=  644 RMS= 0.95639E-03 Markov E=    -396.0353627     t=   120684.7
Qu      30665 E=     -388.0223142511 steps=  533 RMS= 0.95730E-03 Markov E=    -396.0353627     t=   120686.6
Qu      30666 E=     -388.1515981075 steps=  429 RMS= 0.84637E-03 Markov E=    -396.0353627     t=   120687.9
Qu      30667 E=     -394.5552308227 steps=  718 RMS= 0.87609E-03 Markov E=    -396.0353627     t=   120690.8
Qu      30668 E=     -396.2746299240 steps= 1163 RMS= 0.75707E-03 Markov E=    -394.5552308     t=   120696.1
Qu      30669 E=     -400.4195917509 steps=  423 RMS= 0.90269E-03 Markov E=    -396.2746299     t=   120697.4
Qu      30670 E=     -392.3887916945 steps=  437 RMS= 0.91596E-03 Markov E=    -400.4195918     t=   120698.8
Qu      30671 E=     3328.6426640885 steps=  848 RMS= 0.83732E-03 Markov E=    -400.4195918     t=   120702.3
Qu      30672 E=     -394.5697831222 steps=  461 RMS= 0.84787E-03 Markov E=    -400.4195918     t=   120703.8
Qu      30673 E=     -381.8063150902 steps=  612 RMS= 0.92231E-03 Markov E=    -400.4195918     t=   120706.1
Qu      30674 E=     -385.4513291122 steps=  643 RMS= 0.87819E-03 Markov E=    -400.4195918     t=   120708.6
Qu      30675 E=     -395.6762902873 steps=  758 RMS= 0.66035E-03 Markov E=    -400.4195918     t=   120711.8
Qu      30676 E=     -393.0220147508 steps=  515 RMS= 0.95829E-03 Markov E=    -400.4195918     t=   120713.6
Qu      30677 E=     -395.0626949447 steps=  893 RMS= 0.47996E-03 Markov E=    -400.4195918     t=   120717.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30678  did not converge
Qu      30678 E=     -387.1747273869 steps=  989 RMS= 0.20866     Markov E=    -400.4195918     t=   120721.8
Qu      30679 E=     -384.0232926857 steps=  722 RMS= 0.86225E-03 Markov E=    -400.4195918     t=   120724.7
Qu      30680 E=     -387.6426416997 steps=  802 RMS= 0.71407E-03 Markov E=    -400.4195918     t=   120728.0
Qu      30681 E=     -390.9031776409 steps=  757 RMS= 0.92232E-03 Markov E=    -400.4195918     t=   120731.0
Qu      30682 E=     -391.1038308664 steps=  690 RMS= 0.85321E-03 Markov E=    -400.4195918     t=   120733.7
Qu      30683 E=     -378.7828399496 steps=  859 RMS= 0.99339E-03 Markov E=    -400.4195918     t=   120737.3
Qu      30684 E=     -394.2254690631 steps=  410 RMS= 0.86679E-03 Markov E=    -400.4195918     t=   120738.6
Qu      30685 E=     -398.6441450801 steps=  567 RMS= 0.87152E-03 Markov E=    -400.4195918     t=   120740.7
Qu      30686 E=     -392.6852056451 steps=  703 RMS= 0.83085E-03 Markov E=    -400.4195918     t=   120743.5
Qu      30687 E=     -393.3174119915 steps= 1039 RMS= 0.79192E-03 Markov E=    -400.4195918     t=   120748.0
Qu      30688 E=     -395.6660396799 steps=  971 RMS= 0.97416E-03 Markov E=    -400.4195918     t=   120752.2
Qu      30689 E=     -381.1458889113 steps=  841 RMS= 0.98257E-03 Markov E=    -400.4195918     t=   120755.5
Qu      30690 E=     -395.9964550624 steps=  845 RMS= 0.71451E-03 Markov E=    -400.4195918     t=   120759.0
WARNING - Quench   30691  did not converge
Qu      30691 E=  1738338.4261738960 steps=10000 RMS=  13.640     Markov E=    -400.4195918     t=   120814.9
Qu      30692 E=     -400.4196004920 steps=  440 RMS= 0.94607E-03 Markov E=    -400.4195918     t=   120816.2
Qu      30693 E=     -384.4357397589 steps= 1035 RMS= 0.98829E-03 Markov E=    -400.4196005     t=   120820.8
Qu      30694 E=     -385.6352683588 steps=  782 RMS= 0.89160E-03 Markov E=    -400.4196005     t=   120823.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30695  did not converge
Qu      30695 E=   417673.0926883537 steps= 8151 RMS= 0.30996E-02 Markov E=    -400.4196005     t=   120868.5
Qu      30696 E=     -387.7000675700 steps=  699 RMS= 0.82415E-03 Markov E=    -400.4196005     t=   120871.2
Qu      30697 E=     -391.0902173126 steps=  979 RMS= 0.89783E-03 Markov E=    -400.4196005     t=   120875.3
Qu      30698 E=     -391.1347432330 steps=  650 RMS= 0.95362E-03 Markov E=    -400.4196005     t=   120877.9
Qu      30699 E=     -397.0738205300 steps=  698 RMS= 0.67933E-03 Markov E=    -400.4196005     t=   120880.6
Qu      30700 E=     -388.4011396356 steps=  833 RMS= 0.86884E-03 Markov E=    -400.4196005     t=   120884.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      30701 E=     -395.6364524232 steps=  703 RMS= 0.97722E-03 Markov E=    -400.4196005     t=   120886.9
Qu      30702 E=     -379.7199780298 steps=  879 RMS= 0.88906E-03 Markov E=    -400.4196005     t=   120890.6
Qu      30703 E=     -395.8705878685 steps= 1030 RMS= 0.77535E-03 Markov E=    -400.4196005     t=   120895.1
Qu      30704 E=     -397.2244714902 steps=  552 RMS= 0.94901E-03 Markov E=    -400.4196005     t=   120897.1
Qu      30705 E=     -395.8820432873 steps=  455 RMS= 0.98807E-03 Markov E=    -400.4196005     t=   120898.5
Qu      30706 E=     -389.7273835681 steps=  574 RMS= 0.97396E-03 Markov E=    -400.4196005     t=   120900.6
Qu      30707 E=     -381.0072999085 steps=  876 RMS= 0.72139E-03 Markov E=    -400.4196005     t=   120904.3
Qu      30708 E=     -383.9488851297 steps=  793 RMS= 0.91278E-03 Markov E=    -400.4196005     t=   120907.4
Qu      30709 E=     -391.2310404489 steps=  497 RMS= 0.97906E-03 Markov E=    -400.4196005     t=   120909.1
Qu      30710 E=     -382.0700062559 steps=  842 RMS= 0.77559E-03 Markov E=    -400.4196005     t=   120912.6
Qu      30711 E=     -392.2247712691 steps= 1250 RMS= 0.90679E-03 Markov E=    -400.4196005     t=   120918.5
Qu      30712 E=     -395.5908897292 steps=  772 RMS= 0.66654E-03 Markov E=    -400.4196005     t=   120921.6
Qu      30713 E=     -387.0017816044 steps=  946 RMS= 0.67614E-03 Markov E=    -400.4196005     t=   120925.4
Qu      30714 E=     -397.5939403686 steps=  882 RMS= 0.81486E-03 Markov E=    -400.4196005     t=   120929.1
Qu      30715 E=     -396.5704172629 steps=  843 RMS= 0.63130E-03 Markov E=    -400.4196005     t=   120932.5
Qu      30716 E=     -400.4195710424 steps=  595 RMS= 0.95435E-03 Markov E=    -400.4196005     t=   120934.7
Qu      30717 E=     -397.6792295509 steps=  484 RMS= 0.89808E-03 Markov E=    -400.4195710     t=   120936.3
Qu      30718 E=     -389.3101915214 steps=  683 RMS= 0.82898E-03 Markov E=    -400.4195710     t=   120939.0
Qu      30719 E=     -392.7457322142 steps=  605 RMS= 0.92654E-03 Markov E=    -400.4195710     t=   120941.3
Qu      30720 E=     -382.6792809478 steps=  943 RMS= 0.73945E-03 Markov E=    -400.4195710     t=   120945.3
Qu      30721 E=     -382.6346686486 steps=  478 RMS= 0.98293E-03 Markov E=    -400.4195710     t=   120946.8
Qu      30722 E=     -398.4712309720 steps=  783 RMS= 0.81692E-03 Markov E=    -400.4195710     t=   120950.0
Qu      30723 E=     -382.9092906496 steps=  962 RMS= 0.87211E-03 Markov E=    -400.4195710     t=   120954.2
Qu      30724 E=     -384.4404191784 steps=  813 RMS= 0.75255E-03 Markov E=    -400.4195710     t=   120957.6
Qu      30725 E=     -395.5909636579 steps=  723 RMS= 0.98168E-03 Markov E=    -400.4195710     t=   120960.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30726  did not converge
Qu      30726 E=     -391.3487151986 steps=  968 RMS= 0.11717     Markov E=    -400.4195710     t=   120964.8
Qu      30727 E=     -390.0624025596 steps=  738 RMS= 0.82262E-03 Markov E=    -400.4195710     t=   120967.8
Qu      30728 E=     -398.7365461129 steps=  676 RMS= 0.84885E-03 Markov E=    -400.4195710     t=   120970.5
Qu      30729 E=     -393.4308137376 steps=  815 RMS= 0.82747E-03 Markov E=    -400.4195710     t=   120973.9
Qu      30730 E=     -390.4641902370 steps=  656 RMS= 0.89169E-03 Markov E=    -400.4195710     t=   120976.4
Qu      30731 E=     -390.8251022511 steps=  883 RMS= 0.71331E-03 Markov E=    -400.4195710     t=   120980.2
Qu      30732 E=     -400.4196048125 steps=  655 RMS= 0.60167E-03 Markov E=    -400.4195710     t=   120982.8
Qu      30733 E=     -395.5911713153 steps=  949 RMS= 0.49837E-03 Markov E=    -400.4196048     t=   120986.8
Qu      30734 E=     -392.8547272410 steps=  797 RMS= 0.93511E-03 Markov E=    -400.4196048     t=   120990.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30735  did not converge
Qu      30735 E=     -393.7121470146 steps=  994 RMS= 0.27589E-01 Markov E=    -400.4196048     t=   120994.5
Qu      30736 E=     -400.7745733441 steps=  793 RMS= 0.72439E-03 Markov E=    -400.4196048     t=   120997.8
Qu      30737 E=     -400.7689509287 steps=  976 RMS= 0.86349E-03 Markov E=    -400.7745733     t=   121002.0
Qu      30738 E=     -394.2958224780 steps=  551 RMS= 0.70861E-03 Markov E=    -400.7689509     t=   121004.0
Qu      30739 E=     -386.0530390197 steps=  682 RMS= 0.96738E-03 Markov E=    -400.7689509     t=   121006.6
Qu      30740 E=     -392.5426939640 steps=  958 RMS= 0.56284E-03 Markov E=    -400.7689509     t=   121010.8
Qu      30741 E=     -389.4628903933 steps=  844 RMS= 0.99450E-03 Markov E=    -400.7689509     t=   121014.4
Qu      30742 E=     -386.2693942034 steps=  635 RMS= 0.86629E-03 Markov E=    -400.7689509     t=   121016.8
Qu      30743 E=     -386.2833968972 steps=  561 RMS= 0.90787E-03 Markov E=    -400.7689509     t=   121018.9
Qu      30744 E=     -385.3626999538 steps=  504 RMS= 0.55321E-03 Markov E=    -400.7689509     t=   121020.6
Qu      30745 E=     -382.4377229569 steps=  793 RMS= 0.93736E-03 Markov E=    -400.7689509     t=   121024.0
Qu      30746 E=     -396.0358984763 steps=  559 RMS= 0.85987E-03 Markov E=    -400.7689509     t=   121026.0
Qu      30747 E=     -387.0133218449 steps=  877 RMS= 0.85845E-03 Markov E=    -400.7689509     t=   121029.8
Qu      30748 E=     -400.8951514445 steps=  745 RMS= 0.91252E-03 Markov E=    -400.7689509     t=   121032.9
Qu      30749 E=     -389.0987296923 steps=  438 RMS= 0.96530E-03 Markov E=    -400.8951514     t=   121034.2
Qu      30750 E=     -379.7213832757 steps=  708 RMS= 0.90036E-03 Markov E=    -400.8951514     t=   121037.0
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      30751 E=     -379.6468591396 steps=  733 RMS= 0.90433E-03 Markov E=    -400.8951514     t=   121039.9
Qu      30752 E=     -389.4391559655 steps=  451 RMS= 0.92569E-03 Markov E=    -400.8951514     t=   121041.3
Qu      30753 E=     -395.3710721659 steps=  725 RMS= 0.52564E-03 Markov E=    -400.8951514     t=   121044.2
Qu      30754 E=     -388.9810540122 steps=  703 RMS= 0.96752E-03 Markov E=    -400.8951514     t=   121047.0
Qu      30755 E=     -400.7485648138 steps=  631 RMS= 0.98957E-03 Markov E=    -400.8951514     t=   121049.4
Qu      30756 E=     -387.8804306867 steps=  635 RMS= 0.81433E-03 Markov E=    -400.8951514     t=   121051.8
Qu      30757 E=     -386.2745811508 steps=  714 RMS= 0.88483E-03 Markov E=    -400.8951514     t=   121054.7
Qu      30758 E=     -385.6131453147 steps=  829 RMS= 0.67401E-03 Markov E=    -400.8951514     t=   121058.1
Qu      30759 E=     -395.5839616722 steps=  816 RMS= 0.65951E-03 Markov E=    -400.8951514     t=   121061.5
Qu      30760 E=     -384.3186913065 steps= 1609 RMS= 0.84086E-03 Markov E=    -400.8951514     t=   121069.0
Qu      30761 E=     -395.1622429733 steps=  448 RMS= 0.93910E-03 Markov E=    -400.8951514     t=   121070.4
Qu      30762 E=     -373.3979123349 steps=  754 RMS= 0.81036E-03 Markov E=    -395.1622430     t=   121073.5
Qu      30763 E=     -393.6839944688 steps=  635 RMS= 0.87468E-03 Markov E=    -395.1622430     t=   121076.0
Qu      30764 E=     -386.5430819122 steps=  588 RMS= 0.95595E-03 Markov E=    -393.6839945     t=   121078.1
Qu      30765 E=     -393.6839202508 steps=  669 RMS= 0.91461E-03 Markov E=    -393.6839945     t=   121080.8
Qu      30766 E=     -385.7810754917 steps=  643 RMS= 0.77782E-03 Markov E=    -393.6839203     t=   121083.2
Qu      30767 E=     -396.6758427706 steps=  824 RMS= 0.57649E-03 Markov E=    -393.6839203     t=   121086.7
Qu      30768 E=     -396.5703520328 steps=  690 RMS= 0.90103E-03 Markov E=    -396.6758428     t=   121089.4
Qu      30769 E=     -393.6690266796 steps=  701 RMS= 0.64330E-03 Markov E=    -396.5703520     t=   121092.2
Qu      30770 E=     -395.5910674947 steps=  617 RMS= 0.78460E-03 Markov E=    -396.5703520     t=   121094.6
Qu      30771 E=     -386.6697290068 steps=  750 RMS= 0.88578E-03 Markov E=    -396.5703520     t=   121097.7
Qu      30772 E=     -396.2832173076 steps=  540 RMS= 0.92260E-03 Markov E=    -396.5703520     t=   121099.6
Qu      30773 E=     -387.6999414058 steps=  395 RMS= 0.80802E-03 Markov E=    -396.2832173     t=   121100.8
Qu      30774 E=     -393.6006238321 steps=  697 RMS= 0.88582E-03 Markov E=    -396.2832173     t=   121103.5
Qu      30775 E=     -389.5025436156 steps=  438 RMS= 0.82060E-03 Markov E=    -396.2832173     t=   121104.9
Qu      30776 E=     -395.5198726319 steps=  490 RMS= 0.99689E-03 Markov E=    -396.2832173     t=   121106.5
Qu      30777 E=     -390.2920851328 steps=  436 RMS= 0.85644E-03 Markov E=    -395.5198726     t=   121107.9
Qu      30778 E=     -399.0880992310 steps=  905 RMS= 0.80077E-03 Markov E=    -395.5198726     t=   121111.7
Qu      30779 E=     -396.2017032930 steps=  787 RMS= 0.94067E-03 Markov E=    -399.0880992     t=   121114.9
Qu      30780 E=     -398.4459238855 steps=  788 RMS= 0.81218E-03 Markov E=    -399.0880992     t=   121118.3
Qu      30781 E=     -396.0644318491 steps=  407 RMS= 0.99291E-03 Markov E=    -398.4459239     t=   121119.5
Qu      30782 E=     -385.9545535516 steps=  724 RMS= 0.87256E-03 Markov E=    -398.4459239     t=   121122.5
Qu      30783 E=     -398.4705776599 steps=  701 RMS= 0.90603E-03 Markov E=    -398.4459239     t=   121125.3
Qu      30784 E=     -394.7558328601 steps=  753 RMS= 0.95304E-03 Markov E=    -398.4705777     t=   121128.4
Qu      30785 E=     -389.5124802384 steps=  754 RMS= 0.85106E-03 Markov E=    -398.4705777     t=   121131.6
Qu      30786 E=     -394.1399187364 steps=  653 RMS= 0.95151E-03 Markov E=    -398.4705777     t=   121134.2
Qu      30787 E=     -393.9410476537 steps=  474 RMS= 0.87377E-03 Markov E=    -398.4705777     t=   121135.8
Qu      30788 E=     -378.6868061052 steps=  787 RMS= 0.82383E-03 Markov E=    -393.9410477     t=   121139.0
Qu      30789 E=     -391.4025385456 steps=  691 RMS= 0.82814E-03 Markov E=    -393.9410477     t=   121141.8
Qu      30790 E=     -393.9410366988 steps=  482 RMS= 0.95966E-03 Markov E=    -393.9410477     t=   121143.4
Qu      30791 E=     -387.0601168106 steps=  722 RMS= 0.80486E-03 Markov E=    -393.9410367     t=   121146.3
Qu      30792 E=     -386.9976813814 steps= 1028 RMS= 0.75459E-03 Markov E=    -393.9410367     t=   121150.9
Qu      30793 E=     -394.9918428515 steps=  750 RMS= 0.96752E-03 Markov E=    -393.9410367     t=   121154.0
Qu      30794 E=     -384.8016637325 steps=  628 RMS= 0.97719E-03 Markov E=    -394.9918429     t=   121156.4
Qu      30795 E=     -391.5880066727 steps=  758 RMS= 0.96977E-03 Markov E=    -394.9918429     t=   121159.6
Qu      30796 E=     -372.7053246517 steps=  735 RMS= 0.99505E-03 Markov E=    -394.9918429     t=   121162.5
Qu      30797 E=     -393.4487265107 steps=  453 RMS= 0.78095E-03 Markov E=    -394.9918429     t=   121164.0
Qu      30798 E=     -386.4835702685 steps=  699 RMS= 0.82457E-03 Markov E=    -394.9918429     t=   121166.7
Qu      30799 E=     -395.1782132051 steps=  447 RMS= 0.92828E-03 Markov E=    -394.9918429     t=   121168.1
Qu      30800 E=     -387.5609814781 steps=  957 RMS= 0.81922E-03 Markov E=    -395.1782132     t=   121172.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      30801 E=     -388.1228130886 steps=  691 RMS= 0.78095E-03 Markov E=    -395.1782132     t=   121174.9
Qu      30802 E=     -387.3445414633 steps=  732 RMS= 0.99859E-03 Markov E=    -395.1782132     t=   121177.9
Qu      30803 E=     -395.1782054044 steps=  561 RMS= 0.94723E-03 Markov E=    -395.1782132     t=   121179.9
Qu      30804 E=     -395.8705562554 steps=  903 RMS= 0.94912E-03 Markov E=    -395.1782054     t=   121183.7
Qu      30805 E=     -395.7669454603 steps=  792 RMS= 0.76338E-03 Markov E=    -395.8705563     t=   121186.9
Qu      30806 E=     -395.7666609644 steps=  365 RMS= 0.92559E-03 Markov E=    -395.7669455     t=   121187.9
Qu      30807 E=     -391.0050235833 steps=  727 RMS= 0.92528E-03 Markov E=    -395.7666610     t=   121190.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30808  did not converge
Qu      30808 E=     -393.2947829291 steps=  990 RMS= 0.40475E-02 Markov E=    -391.0050236     t=   121195.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30809  did not converge
Qu      30809 E=     -389.2164981871 steps=  994 RMS= 0.24125     Markov E=    -393.2947829     t=   121199.7
Qu      30810 E=     -393.6324052175 steps=  836 RMS= 0.90383E-03 Markov E=    -393.2947829     t=   121203.2
Qu      30811 E=     -389.8114609382 steps=  647 RMS= 0.86860E-03 Markov E=    -393.6324052     t=   121205.6
Qu      30812 E=     -394.2905149209 steps=  698 RMS= 0.80326E-03 Markov E=    -393.6324052     t=   121208.4
Qu      30813 E=     -396.1034520382 steps=  719 RMS= 0.85010E-03 Markov E=    -394.2905149     t=   121211.2
Qu      30814 E=     -381.2298021817 steps=  754 RMS= 0.82391E-03 Markov E=    -396.1034520     t=   121214.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30815  did not converge
Qu      30815 E=   404484.8634209795 steps= 6635 RMS= 0.37862E-02 Markov E=    -396.1034520     t=   121250.6
Qu      30816 E=     -387.5521377410 steps=  704 RMS= 0.86789E-03 Markov E=    -396.1034520     t=   121253.3
Qu      30817 E=     -393.3700258312 steps=  603 RMS= 0.73185E-03 Markov E=    -396.1034520     t=   121255.6
Qu      30818 E=     -395.8910100123 steps=  773 RMS= 0.97541E-03 Markov E=    -396.1034520     t=   121258.8
Qu      30819 E=     -384.5972888781 steps=  614 RMS= 0.95851E-03 Markov E=    -395.8910100     t=   121261.1
Qu      30820 E=     -395.8746364770 steps=  666 RMS= 0.84763E-03 Markov E=    -395.8910100     t=   121263.8
Qu      30821 E=     -393.3223351385 steps=  691 RMS= 0.98974E-03 Markov E=    -395.8746365     t=   121266.5
Qu      30822 E=     -388.5777153102 steps=  699 RMS= 0.46088E-03 Markov E=    -395.8746365     t=   121269.3
Qu      30823 E=     -395.8746755181 steps=  776 RMS= 0.98829E-03 Markov E=    -395.8746365     t=   121272.6
Qu      30824 E=     -385.5635145430 steps=  765 RMS= 0.94771E-03 Markov E=    -395.8746755     t=   121275.8
Qu      30825 E=     -396.8869771254 steps=  835 RMS= 0.94611E-03 Markov E=    -395.8746755     t=   121279.4
Qu      30826 E=     -396.5767339761 steps=  399 RMS= 0.94415E-03 Markov E=    -396.8869771     t=   121280.6
Qu      30827 E=     -388.0598264234 steps=  756 RMS= 0.86934E-03 Markov E=    -396.5767340     t=   121283.6
Qu      30828 E=     -396.8869873157 steps=  406 RMS= 0.77570E-03 Markov E=    -396.5767340     t=   121284.9
Qu      30829 E=     -379.0347519911 steps=  865 RMS= 0.98892E-03 Markov E=    -396.8869873     t=   121288.4
Qu      30830 E=     -394.6404008570 steps=  635 RMS= 0.92771E-03 Markov E=    -396.8869873     t=   121290.8
Qu      30831 E=     -391.5682733833 steps=  546 RMS= 0.90449E-03 Markov E=    -396.8869873     t=   121292.8
Qu      30832 E=     -396.0869991447 steps=  690 RMS= 0.93557E-03 Markov E=    -396.8869873     t=   121295.6
WARNING - Quench   30833  did not converge
Qu      30833 E=  1070523.4046944990 steps=10000 RMS=  1.0135     Markov E=    -396.0869991     t=   121349.2
WARNING - Quench   30834  did not converge
Qu      30834 E=  1056968.3131824350 steps=10000 RMS= 0.13997     Markov E=    -396.0869991     t=   121405.0
Qu      30835 E=     -398.2239458430 steps=  893 RMS= 0.83191E-03 Markov E=    -396.0869991     t=   121408.7
Qu      30836 E=     -391.9809244390 steps=  755 RMS= 0.63779E-03 Markov E=    -398.2239458     t=   121411.8
Qu      30837 E=     -394.9264148614 steps=  589 RMS= 0.92096E-03 Markov E=    -398.2239458     t=   121414.0
Qu      30838 E=     -398.2806088451 steps=  361 RMS= 0.98643E-03 Markov E=    -398.2239458     t=   121415.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30839  did not converge
Qu      30839 E=  1457925.3145797670 steps= 8555 RMS= 0.24680E-01 Markov E=    -398.2806088     t=   121463.4
Qu      30840 E=     -393.3937116280 steps=  864 RMS= 0.88337E-03 Markov E=    -398.2806088     t=   121467.2
Qu      30841 E=     -397.4664461723 steps=  962 RMS= 0.79827E-03 Markov E=    -398.2806088     t=   121471.4
Qu      30842 E=     -390.6346616864 steps=  877 RMS= 0.80434E-03 Markov E=    -397.4664462     t=   121475.3
Qu      30843 E=     -394.4184203720 steps=  551 RMS= 0.93500E-03 Markov E=    -397.4664462     t=   121477.3
Qu      30844 E=     -392.9043085277 steps=  418 RMS= 0.96495E-03 Markov E=    -397.4664462     t=   121478.6
Qu      30845 E=     -396.2537277294 steps=  615 RMS= 0.96111E-03 Markov E=    -397.4664462     t=   121480.9
Qu      30846 E=     -396.3439830339 steps=  776 RMS= 0.71732E-03 Markov E=    -397.4664462     t=   121484.1
Qu      30847 E=     -399.3798723246 steps=  471 RMS= 0.93202E-03 Markov E=    -396.3439830     t=   121485.6
Qu      30848 E=     -391.1518973950 steps=  489 RMS= 0.96375E-03 Markov E=    -399.3798723     t=   121487.2
Qu      30849 E=     -396.5686927586 steps=  620 RMS= 0.95849E-03 Markov E=    -399.3798723     t=   121489.5
Qu      30850 E=     -398.4644548480 steps=  441 RMS= 0.99609E-03 Markov E=    -399.3798723     t=   121490.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      30851 E=     -386.1628342528 steps=  503 RMS= 0.93300E-03 Markov E=    -399.3798723     t=   121492.5
Qu      30852 E=     -386.2530127971 steps=  751 RMS= 0.75864E-03 Markov E=    -399.3798723     t=   121495.5
Qu      30853 E=     -396.9224630624 steps=  654 RMS= 0.98219E-03 Markov E=    -399.3798723     t=   121498.1
Qu      30854 E=     -378.3244696362 steps=  751 RMS= 0.75757E-03 Markov E=    -399.3798723     t=   121501.0
Qu      30855 E=     -396.3490256001 steps=  629 RMS= 0.88250E-03 Markov E=    -399.3798723     t=   121503.4
Qu      30856 E=     -393.3535398399 steps=  454 RMS= 0.89266E-03 Markov E=    -399.3798723     t=   121504.9
Qu      30857 E=     -388.9572141896 steps=  713 RMS= 0.96202E-03 Markov E=    -399.3798723     t=   121507.7
Qu      30858 E=     -387.6994210918 steps=  775 RMS= 0.91414E-03 Markov E=    -399.3798723     t=   121510.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30859  did not converge
Qu      30859 E=   404477.6230398992 steps= 9879 RMS= 0.11352E-01 Markov E=    -399.3798723     t=   121566.6
Qu      30860 E=     -387.8720605794 steps=  664 RMS= 0.88974E-03 Markov E=    -399.3798723     t=   121569.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30861  did not converge
Qu      30861 E=   414826.2524859060 steps= 7304 RMS= 0.84404E-02 Markov E=    -399.3798723     t=   121609.7
Qu      30862 E=     -393.1287119621 steps=  544 RMS= 0.90957E-03 Markov E=    -399.3798723     t=   121611.7
Qu      30863 E=     -389.3062357931 steps=  839 RMS= 0.85062E-03 Markov E=    -399.3798723     t=   121615.2
Qu      30864 E=     -391.4199134369 steps=  684 RMS= 0.97557E-03 Markov E=    -399.3798723     t=   121617.9
Qu      30865 E=     -393.4692270487 steps=  563 RMS= 0.86697E-03 Markov E=    -399.3798723     t=   121619.9
Qu      30866 E=     -387.4894686965 steps= 1279 RMS= 0.68558E-03 Markov E=    -399.3798723     t=   121625.7
Qu      30867 E=     -399.3796687719 steps=  412 RMS= 0.97253E-03 Markov E=    -399.3798723     t=   121626.9
Qu      30868 E=     -396.6801484668 steps=  566 RMS= 0.80770E-03 Markov E=    -399.3796688     t=   121629.0
Qu      30869 E=     -399.1694865421 steps=  676 RMS= 0.98396E-03 Markov E=    -399.3796688     t=   121631.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30870  did not converge
Qu      30870 E=     -388.9187901072 steps=  967 RMS= 0.29750     Markov E=    -399.1694865     t=   121635.8
Qu      30871 E=     -392.5792557810 steps=  645 RMS= 0.95186E-03 Markov E=    -399.1694865     t=   121638.3
Qu      30872 E=     -396.6801906609 steps=  394 RMS= 0.94137E-03 Markov E=    -399.1694865     t=   121639.5
Qu      30873 E=     -394.1380064304 steps=  725 RMS= 0.70032E-03 Markov E=    -399.1694865     t=   121642.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30874  did not converge
Qu      30874 E=  1701225.0173048950 steps= 8832 RMS= 0.32100E-01 Markov E=    -394.1380064     t=   121693.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30875  did not converge
Qu      30875 E=   430571.0250227689 steps= 5522 RMS= 0.56006E-02 Markov E=    -394.1380064     t=   121724.1
Qu      30876 E=     -380.7451608902 steps=  606 RMS= 0.79596E-03 Markov E=    -394.1380064     t=   121726.4
Qu      30877 E=     -392.9167617870 steps=  857 RMS= 0.83779E-03 Markov E=    -394.1380064     t=   121730.0
Qu      30878 E=     -388.1905819868 steps=  839 RMS= 0.77535E-03 Markov E=    -392.9167618     t=   121733.5
Qu      30879 E=     -389.6018103629 steps=  485 RMS= 0.83563E-03 Markov E=    -392.9167618     t=   121735.1
Qu      30880 E=     -381.6350693485 steps=  784 RMS= 0.89349E-03 Markov E=    -389.6018104     t=   121738.4
Qu      30881 E=     -391.8845996383 steps=  556 RMS= 0.98758E-03 Markov E=    -389.6018104     t=   121740.4
Qu      30882 E=     -390.5704274681 steps=  758 RMS= 0.91085E-03 Markov E=    -391.8845996     t=   121743.4
Qu      30883 E=     -394.1710098316 steps=  828 RMS= 0.74122E-03 Markov E=    -390.5704275     t=   121747.0
Qu      30884 E=     -386.8687388825 steps=  608 RMS= 0.94129E-03 Markov E=    -394.1710098     t=   121749.2
Qu      30885 E=     -384.4660882150 steps=  486 RMS= 0.78438E-03 Markov E=    -394.1710098     t=   121750.8
Qu      30886 E=     -387.3044131748 steps=  770 RMS= 0.61442E-03 Markov E=    -394.1710098     t=   121754.1
Qu      30887 E=     -383.7528062181 steps=  726 RMS= 0.61578E-03 Markov E=    -394.1710098     t=   121757.0
Qu      30888 E=     -394.1690943493 steps=  404 RMS= 0.96294E-03 Markov E=    -394.1710098     t=   121758.2
Qu      30889 E=     -381.2392286703 steps=  807 RMS= 0.82586E-03 Markov E=    -394.1690943     t=   121761.5
Qu      30890 E=     -390.3153847878 steps=  485 RMS= 0.94516E-03 Markov E=    -394.1690943     t=   121763.1
Qu      30891 E=     -394.2354910304 steps=  856 RMS= 0.96671E-03 Markov E=    -394.1690943     t=   121766.8
Qu      30892 E=     -387.6597031497 steps=  669 RMS= 0.95361E-03 Markov E=    -394.2354910     t=   121769.3
Qu      30893 E=     -394.5633126460 steps=  679 RMS= 0.67119E-03 Markov E=    -394.2354910     t=   121772.1
Qu      30894 E=     -380.6033995362 steps=  699 RMS= 0.87501E-03 Markov E=    -394.5633126     t=   121774.8
Qu      30895 E=     -396.1289147178 steps=  416 RMS= 0.83870E-03 Markov E=    -394.5633126     t=   121776.1
Qu      30896 E=     -398.0520325608 steps=  593 RMS= 0.96541E-03 Markov E=    -396.1289147     t=   121778.3
Qu      30897 E=     -392.0456294752 steps=  369 RMS= 0.93111E-03 Markov E=    -398.0520326     t=   121779.4
Qu      30898 E=     -391.6143659645 steps=  883 RMS= 0.73556E-03 Markov E=    -398.0520326     t=   121783.1
Qu      30899 E=     -395.0000031445 steps=  418 RMS= 0.86234E-03 Markov E=    -398.0520326     t=   121784.4
Qu      30900 E=     -393.8858356827 steps=  442 RMS= 0.96755E-03 Markov E=    -398.0520326     t=   121785.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      30901 E=     -391.0881273948 steps=  680 RMS= 0.63048E-03 Markov E=    -398.0520326     t=   121788.4
Qu      30902 E=     -385.5327399528 steps=  815 RMS= 0.78114E-03 Markov E=    -398.0520326     t=   121791.8
Qu      30903 E=     -398.0787645179 steps=  667 RMS= 0.87593E-03 Markov E=    -398.0520326     t=   121794.4
Qu      30904 E=     -388.4743672343 steps=  705 RMS= 0.86033E-03 Markov E=    -398.0787645     t=   121797.2
Qu      30905 E=     -388.8552480228 steps=  845 RMS= 0.68312E-03 Markov E=    -398.0787645     t=   121800.8
Qu      30906 E=     -395.1906667333 steps=  720 RMS= 0.83425E-03 Markov E=    -398.0787645     t=   121803.7
Qu      30907 E=     -397.8952740723 steps=  467 RMS= 0.91282E-03 Markov E=    -398.0787645     t=   121805.2
Qu      30908 E=     -392.5096503388 steps=  529 RMS= 0.98783E-03 Markov E=    -398.0787645     t=   121807.1
Qu      30909 E=     -391.3975436874 steps=  649 RMS= 0.73300E-03 Markov E=    -398.0787645     t=   121809.6
Qu      30910 E=     -387.6292476892 steps=  694 RMS= 0.91707E-03 Markov E=    -398.0787645     t=   121812.2
Qu      30911 E=     -376.2219783899 steps=  673 RMS= 0.90327E-03 Markov E=    -398.0787645     t=   121814.7
Qu      30912 E=     -394.3866933058 steps=  864 RMS= 0.75911E-03 Markov E=    -398.0787645     t=   121818.4
Qu      30913 E=     -375.4409690692 steps=  856 RMS= 0.66608E-03 Markov E=    -394.3866933     t=   121822.0
Qu      30914 E=     -389.3140615246 steps=  873 RMS= 0.93001E-03 Markov E=    -394.3866933     t=   121825.7
Qu      30915 E=     -393.2406438009 steps=  665 RMS= 0.80567E-03 Markov E=    -394.3866933     t=   121828.4
Qu      30916 E=     -390.0857021543 steps=  649 RMS= 0.97773E-03 Markov E=    -394.3866933     t=   121830.9
Qu      30917 E=     -384.5344495756 steps=  881 RMS= 0.78488E-03 Markov E=    -394.3866933     t=   121834.6
Qu      30918 E=     -393.6281720290 steps=  602 RMS= 0.65661E-03 Markov E=    -394.3866933     t=   121836.9
Qu      30919 E=     -387.5154070547 steps=  820 RMS= 0.78344E-03 Markov E=    -393.6281720     t=   121840.3
Qu      30920 E=     -389.7351945902 steps=  461 RMS= 0.84875E-03 Markov E=    -393.6281720     t=   121841.8
Qu      30921 E=     -396.4053744688 steps=  483 RMS= 0.95896E-03 Markov E=    -393.6281720     t=   121843.5
Qu      30922 E=     -396.0140850886 steps= 1178 RMS= 0.84297E-03 Markov E=    -396.4053745     t=   121848.8
Qu      30923 E=     -396.0140464511 steps=  818 RMS= 0.96595E-03 Markov E=    -396.0140851     t=   121852.3
Qu      30924 E=     -390.8875734476 steps=  983 RMS= 0.65058E-03 Markov E=    -396.0140465     t=   121856.4
Qu      30925 E=     -386.2613042153 steps=  658 RMS= 0.89266E-03 Markov E=    -390.8875734     t=   121858.8
Qu      30926 E=     3285.0865918330 steps= 1268 RMS= 0.79101E-03 Markov E=    -390.8875734     t=   121864.8
Qu      30927 E=     -386.2516664294 steps=  636 RMS= 0.61369E-03 Markov E=    -390.8875734     t=   121867.0
Qu      30928 E=     -391.9861227394 steps=  767 RMS= 0.77285E-03 Markov E=    -390.8875734     t=   121870.1
Qu      30929 E=     -380.8500498049 steps=  720 RMS= 0.94302E-03 Markov E=    -391.9861227     t=   121872.8
Qu      30930 E=     -386.2616646600 steps=  828 RMS= 0.77352E-03 Markov E=    -391.9861227     t=   121876.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30931  did not converge
Qu      30931 E=   605313.0838151244 steps= 7080 RMS= 0.13741E-01 Markov E=    -391.9861227     t=   121915.1
Qu      30932 E=     -390.6214000402 steps=  833 RMS= 0.90392E-03 Markov E=    -391.9861227     t=   121918.6
Qu      30933 E=     -392.0462617237 steps=  826 RMS= 0.96581E-03 Markov E=    -391.9861227     t=   121921.9
Qu      30934 E=     -395.3239449581 steps=  803 RMS= 0.64610E-03 Markov E=    -392.0462617     t=   121925.2
Qu      30935 E=     -385.8866080816 steps=  698 RMS= 0.83737E-03 Markov E=    -395.3239450     t=   121927.8
Qu      30936 E=     -395.3238927187 steps=  493 RMS= 0.83417E-03 Markov E=    -395.3239450     t=   121929.4
Qu      30937 E=     -395.3238894407 steps=  436 RMS= 0.84442E-03 Markov E=    -395.3238927     t=   121930.7
Qu      30938 E=     -395.3238605862 steps=  471 RMS= 0.94216E-03 Markov E=    -395.3238894     t=   121932.2
Qu      30939 E=     -389.6640850955 steps=  950 RMS= 0.82739E-03 Markov E=    -395.3238606     t=   121936.3
Qu      30940 E=     -396.6674550080 steps=  620 RMS= 0.93992E-03 Markov E=    -395.3238606     t=   121938.6
Qu      30941 E=     -396.6665700062 steps=  364 RMS= 0.93554E-03 Markov E=    -396.6674550     t=   121939.6
Qu      30942 E=     -385.4944600863 steps=  724 RMS= 0.88637E-03 Markov E=    -396.6665700     t=   121942.4
Qu      30943 E=     -393.4044332368 steps=  738 RMS= 0.81583E-03 Markov E=    -396.6665700     t=   121945.4
Qu      30944 E=     -396.6665591880 steps=  488 RMS= 0.82627E-03 Markov E=    -396.6665700     t=   121947.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30945  did not converge
Qu      30945 E=   610724.4508843748 steps= 6375 RMS= 0.36690E-01 Markov E=    -396.6665592     t=   121982.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu      30946 E=     -388.4948177456 steps=  729 RMS= 0.84191E-03 Markov E=    -396.6665592     t=   121985.4
Qu      30947 E=     -382.4554220069 steps= 1036 RMS= 0.96222E-03 Markov E=    -396.6665592     t=   121989.9
Qu      30948 E=     -394.0465742059 steps=  498 RMS= 0.64822E-03 Markov E=    -396.6665592     t=   121991.6
Qu      30949 E=     -397.1741418563 steps=  916 RMS= 0.98160E-03 Markov E=    -396.6665592     t=   121995.5
Qu      30950 E=     -392.5318761744 steps=  924 RMS= 0.49892E-03 Markov E=    -397.1741419     t=   121999.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      30951 E=     -393.5944723153 steps=  749 RMS= 0.98236E-03 Markov E=    -397.1741419     t=   122002.5
Qu      30952 E=     -397.0807362476 steps=  464 RMS= 0.93795E-03 Markov E=    -397.1741419     t=   122004.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30953  did not converge
Qu      30953 E=  1033601.8010360190 steps= 7099 RMS= 0.23906E-01 Markov E=    -397.0807362     t=   122043.9
Qu      30954 E=     -383.2804472868 steps=  652 RMS= 0.93220E-03 Markov E=    -397.0807362     t=   122046.5
Qu      30955 E=     -387.4872175978 steps=  750 RMS= 0.87779E-03 Markov E=    -397.0807362     t=   122049.5
Qu      30956 E=     -392.4216427762 steps= 1131 RMS= 0.98678E-03 Markov E=    -397.0807362     t=   122054.7
Qu      30957 E=     -387.1931166279 steps= 1214 RMS= 0.92115E-03 Markov E=    -397.0807362     t=   122060.3
Qu      30958 E=     -397.2975013994 steps=  984 RMS= 0.91916E-03 Markov E=    -397.0807362     t=   122064.6
Qu      30959 E=     -388.0857308831 steps=  802 RMS= 0.96035E-03 Markov E=    -397.2975014     t=   122067.9
Qu      30960 E=     -386.0122639543 steps=  833 RMS= 0.88700E-03 Markov E=    -397.2975014     t=   122071.4
Qu      30961 E=     -395.0108050642 steps= 1169 RMS= 0.78819E-03 Markov E=    -397.2975014     t=   122076.8
Qu      30962 E=     -389.2188049000 steps=  797 RMS= 0.84631E-03 Markov E=    -397.2975014     t=   122080.1
Qu      30963 E=     -389.1277980649 steps=  743 RMS= 0.96538E-03 Markov E=    -397.2975014     t=   122083.1
Qu      30964 E=     -384.4340695051 steps=  676 RMS= 0.96942E-03 Markov E=    -397.2975014     t=   122085.8
Qu      30965 E=     -393.8369236276 steps=  452 RMS= 0.98468E-03 Markov E=    -397.2975014     t=   122087.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   30966  did not converge
Qu      30966 E=     -382.5291946186 steps=  973 RMS= 0.73878E-02 Markov E=    -393.8369236     t=   122091.7
Qu      30967 E=     -385.3989950266 steps=  818 RMS= 0.87348E-03 Markov E=    -393.8369236     t=   122095.0
Qu      30968 E=     -393.8369373120 steps=  438 RMS= 0.95591E-03 Markov E=    -393.8369236     t=   122096.4
Qu      30969 E=     -386.3942476311 steps=  585 RMS= 0.77922E-03 Markov E=    -393.8369373     t=   122098.5
Qu      30970 E=     -392.9181425377 steps=  871 RMS= 0.75870E-03 Markov E=    -393.8369373     t=   122102.2
Qu      30971 E=     -391.0071923653 steps=  676 RMS= 0.92962E-03 Markov E=    -392.9181425     t=   122104.9
Qu      30972 E=     -392.9181947275 steps=  700 RMS= 0.90494E-03 Markov E=    -392.9181425     t=   122107.7
Qu      30973 E=     -394.1863263499 steps=  941 RMS= 0.88484E-03 Markov E=    -392.9181947     t=   122111.9
Qu      30974 E=     -390.8548962362 steps=  414 RMS= 0.96688E-03 Markov E=    -394.1863263     t=   122113.2
Qu      30975 E=     -380.5061943735 steps=  886 RMS= 0.91978E-03 Markov E=    -394.1863263     t=   122117.0
Qu      30976 E=     -389.6814466347 steps=  781 RMS= 0.96499E-03 Markov E=    -394.1863263     t=   122120.2
Qu      30977 E=     -392.0704197867 steps=  753 RMS= 0.98604E-03 Markov E=    -394.1863263     t=   122123.3
Qu      30978 E=     -382.8675980891 steps=  774 RMS= 0.93244E-03 Markov E=    -394.1863263     t=   122126.3
Qu      30979 E=     -379.6248303759 steps=  602 RMS= 0.99701E-03 Markov E=    -394.1863263     t=   122128.5
Qu      30980 E=     -390.1198368089 steps=  648 RMS= 0.91120E-03 Markov E=    -394.1863263     t=   122131.0
Qu      30981 E=     -381.5603553388 steps=  850 RMS= 0.93543E-03 Markov E=    -394.1863263     t=   122134.5
Qu      30982 E=     -393.9388497283 steps=  481 RMS= 0.97637E-03 Markov E=    -394.1863263     t=   122136.1
Qu      30983 E=     -389.6932022778 steps=  696 RMS= 0.95123E-03 Markov E=    -393.9388497     t=   122138.9
Qu      30984 E=     -389.8269067784 steps=  852 RMS= 0.84211E-03 Markov E=    -389.6932023     t=   122142.5
Qu      30985 E=     -392.6949893263 steps=  698 RMS= 0.87010E-03 Markov E=    -389.8269068     t=   122145.3
Qu      30986 E=     -374.1297510086 steps=  720 RMS= 0.69558E-03 Markov E=    -392.6949893     t=   122148.1
Qu      30987 E=     -384.1063154186 steps=  743 RMS= 0.99611E-03 Markov E=    -392.6949893     t=   122151.2
Qu      30988 E=     -392.6579311007 steps=  466 RMS= 0.98431E-03 Markov E=    -392.6949893     t=   122152.7
Qu      30989 E=     2996.7246987968 steps=  882 RMS= 0.66790E-03 Markov E=    -392.6579311     t=   122156.4
Qu      30990 E=     -381.3963156306 steps=  861 RMS= 0.83779E-03 Markov E=    -392.6579311     t=   122159.9
Qu      30991 E=     -391.0281589661 steps=  516 RMS= 0.94199E-03 Markov E=    -392.6579311     t=   122161.6
Qu      30992 E=     -391.0329729086 steps=  569 RMS= 0.98890E-03 Markov E=    -392.6579311     t=   122163.7
Qu      30993 E=     -387.7944846447 steps=  929 RMS= 0.77681E-03 Markov E=    -391.0329729     t=   122167.7
Qu      30994 E=     -389.0526986386 steps= 1125 RMS= 0.95863E-03 Markov E=    -391.0329729     t=   122172.7
Qu      30995 E=     -389.9080867530 steps=  611 RMS= 0.94834E-03 Markov E=    -391.0329729     t=   122175.0
Qu      30996 E=     -382.9404104324 steps=  793 RMS= 0.73441E-03 Markov E=    -389.9080868     t=   122178.4
Qu      30997 E=     -377.2657317266 steps=  887 RMS= 0.92065E-03 Markov E=    -389.9080868     t=   122182.0
Qu      30998 E=     -385.6226927034 steps=  588 RMS= 0.96251E-03 Markov E=    -389.9080868     t=   122184.2
Qu      30999 E=     -383.8095396403 steps=  640 RMS= 0.53710E-03 Markov E=    -389.9080868     t=   122186.7
Qu      31000 E=     -378.5808191887 steps= 1279 RMS= 0.91569E-03 Markov E=    -383.8095396     t=   122192.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      31001 E=     -394.6677876053 steps=  528 RMS= 0.99952E-03 Markov E=    -383.8095396     t=   122194.5
Qu      31002 E=     -389.6523809258 steps= 1176 RMS= 0.88506E-03 Markov E=    -394.6677876     t=   122199.8
Qu      31003 E=     -381.2380620084 steps=  980 RMS= 0.69395E-03 Markov E=    -394.6677876     t=   122204.0
Qu      31004 E=     -386.5291836518 steps=  708 RMS= 0.93740E-03 Markov E=    -394.6677876     t=   122206.9
Qu      31005 E=     -387.0376641265 steps=  661 RMS= 0.75325E-03 Markov E=    -394.6677876     t=   122209.4
Qu      31006 E=     -388.9668994829 steps=  705 RMS= 0.93360E-03 Markov E=    -394.6677876     t=   122212.3
Qu      31007 E=     -386.8134590557 steps=  726 RMS= 0.69751E-03 Markov E=    -394.6677876     t=   122215.2
Qu      31008 E=     -391.6838472019 steps=  904 RMS= 0.98384E-03 Markov E=    -394.6677876     t=   122219.1
Qu      31009 E=     -389.8665253563 steps=  883 RMS= 0.79888E-03 Markov E=    -394.6677876     t=   122223.0
Qu      31010 E=     -378.7287910088 steps= 1228 RMS= 0.90594E-03 Markov E=    -394.6677876     t=   122228.6
Qu      31011 E=     -384.7874677357 steps=  744 RMS= 0.86160E-03 Markov E=    -394.6677876     t=   122231.7
Qu      31012 E=     -391.3991576235 steps=  606 RMS= 0.94234E-03 Markov E=    -394.6677876     t=   122234.0
Qu      31013 E=     -379.9201748731 steps= 1310 RMS= 0.71942E-03 Markov E=    -394.6677876     t=   122239.9
Qu      31014 E=     -379.3170687372 steps=  814 RMS= 0.94299E-03 Markov E=    -394.6677876     t=   122243.3
Qu      31015 E=     -389.2552103592 steps=  594 RMS= 0.94173E-03 Markov E=    -394.6677876     t=   122245.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31016  did not converge
Qu      31016 E=     -389.1024458060 steps=  995 RMS= 0.12080E-01 Markov E=    -394.6677876     t=   122250.0
Qu      31017 E=     -377.5534095247 steps=  903 RMS= 0.75492E-03 Markov E=    -394.6677876     t=   122253.8
Qu      31018 E=     -380.6846153505 steps=  635 RMS= 0.68270E-03 Markov E=    -394.6677876     t=   122256.2
Qu      31019 E=     -385.4752593471 steps=  881 RMS= 0.87244E-03 Markov E=    -394.6677876     t=   122259.8
Qu      31020 E=     -389.8692549617 steps=  520 RMS= 0.90910E-03 Markov E=    -394.6677876     t=   122261.6
Qu      31021 E=     -382.6236051880 steps=  661 RMS= 0.61203E-03 Markov E=    -394.6677876     t=   122264.1
Qu      31022 E=     -385.7974121420 steps=  413 RMS= 0.71759E-03 Markov E=    -394.6677876     t=   122265.4
Qu      31023 E=     -371.8279937298 steps=  847 RMS= 0.96287E-03 Markov E=    -394.6677876     t=   122268.9
Qu      31024 E=     -378.3839417808 steps= 1174 RMS= 0.61595E-03 Markov E=    -394.6677876     t=   122274.1
Qu      31025 E=     -390.6204754962 steps=  647 RMS= 0.96688E-03 Markov E=    -394.6677876     t=   122276.5
Qu      31026 E=     -385.8865934801 steps=  753 RMS= 0.94397E-03 Markov E=    -394.6677876     t=   122279.5
Qu      31027 E=     -386.2992249708 steps=  687 RMS= 0.84345E-03 Markov E=    -394.6677876     t=   122282.1
Qu      31028 E=     -375.2542294234 steps=  739 RMS= 0.99840E-03 Markov E=    -394.6677876     t=   122285.0
Qu      31029 E=     -391.0136552416 steps=  395 RMS= 0.61973E-03 Markov E=    -394.6677876     t=   122286.2
Qu      31030 E=     -379.0630286681 steps=  741 RMS= 0.60212E-03 Markov E=    -394.6677876     t=   122289.1
Qu      31031 E=     -377.0595972229 steps=  651 RMS= 0.92902E-03 Markov E=    -394.6677876     t=   122291.6
Qu      31032 E=     -377.2994659056 steps=  824 RMS= 0.57672E-03 Markov E=    -394.6677876     t=   122294.8
Qu      31033 E=     -385.8936269243 steps=  724 RMS= 0.85955E-03 Markov E=    -394.6677876     t=   122297.6
Qu      31034 E=     -386.7065767576 steps=  931 RMS= 0.79819E-03 Markov E=    -394.6677876     t=   122301.6
Qu      31035 E=     -369.5665049212 steps=  700 RMS= 0.70767E-03 Markov E=    -394.6677876     t=   122304.2
Qu      31036 E=     -383.8376344293 steps=  537 RMS= 0.94207E-03 Markov E=    -394.6677876     t=   122306.1
Qu      31037 E=     -391.7470974206 steps=  995 RMS= 0.88220E-03 Markov E=    -394.6677876     t=   122310.5
Qu      31038 E=     -395.3142992920 steps=  487 RMS= 0.63054E-03 Markov E=    -394.6677876     t=   122312.1
Qu      31039 E=     -378.3682106401 steps=  649 RMS= 0.83263E-03 Markov E=    -395.3142993     t=   122314.7
Qu      31040 E=     -380.9605711553 steps=  644 RMS= 0.61819E-03 Markov E=    -395.3142993     t=   122317.2
Qu      31041 E=     -378.8288223195 steps=  732 RMS= 0.84654E-03 Markov E=    -395.3142993     t=   122320.0
Qu      31042 E=     -378.4020467910 steps=  806 RMS= 0.94580E-03 Markov E=    -395.3142993     t=   122323.2
Qu      31043 E=     -390.0160856199 steps=  576 RMS= 0.97350E-03 Markov E=    -395.3142993     t=   122325.2
Qu      31044 E=     -383.4104017975 steps=  752 RMS= 0.99275E-03 Markov E=    -395.3142993     t=   122328.3
Qu      31045 E=     -375.0587804329 steps=  787 RMS= 0.89124E-03 Markov E=    -395.3142993     t=   122331.5
Qu      31046 E=     -378.1947966540 steps=  821 RMS= 0.61811E-03 Markov E=    -395.3142993     t=   122334.8
Qu      31047 E=     -380.3637258514 steps=  532 RMS= 0.76026E-03 Markov E=    -395.3142993     t=   122336.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31048  did not converge
Qu      31048 E=     -393.0313015233 steps=  989 RMS=  12.888     Markov E=    -395.3142993     t=   122341.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31049  did not converge
Qu      31049 E=     -376.7716695096 steps=  990 RMS= 0.12127E-01 Markov E=    -395.3142993     t=   122345.5
Qu      31050 E=     -374.7124610077 steps=  892 RMS= 0.88612E-03 Markov E=    -395.3142993     t=   122349.4
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      31051 E=     -384.4011121417 steps=  851 RMS= 0.72912E-03 Markov E=    -395.3142993     t=   122352.9
Qu      31052 E=     -374.9183223246 steps=  986 RMS= 0.78631E-03 Markov E=    -395.3142993     t=   122357.1
Qu      31053 E=     -381.8504871278 steps=  725 RMS= 0.99951E-03 Markov E=    -395.3142993     t=   122360.0
Qu      31054 E=     -375.9549467482 steps= 1066 RMS= 0.71250E-03 Markov E=    -395.3142993     t=   122364.4
Qu      31055 E=     -390.7928663817 steps=  713 RMS= 0.96953E-03 Markov E=    -395.3142993     t=   122367.2
Qu      31056 E=     -388.8746101524 steps=  410 RMS= 0.91238E-03 Markov E=    -395.3142993     t=   122368.4
Qu      31057 E=     -371.4514626345 steps=  962 RMS= 0.93942E-03 Markov E=    -395.3142993     t=   122372.3
Qu      31058 E=     -382.7719424745 steps=  860 RMS= 0.95462E-03 Markov E=    -395.3142993     t=   122376.0
Qu      31059 E=     -382.1963851472 steps= 1005 RMS= 0.99227E-03 Markov E=    -395.3142993     t=   122380.5
Qu      31060 E=     -391.1042509885 steps=  447 RMS= 0.93915E-03 Markov E=    -395.3142993     t=   122381.9
Qu      31061 E=     -392.9381734973 steps=  710 RMS= 0.65851E-03 Markov E=    -395.3142993     t=   122384.8
Qu      31062 E=     -394.6104250260 steps=  477 RMS= 0.87286E-03 Markov E=    -395.3142993     t=   122386.4
Qu      31063 E=     -388.3536996851 steps=  874 RMS= 0.85573E-03 Markov E=    -395.3142993     t=   122390.1
Qu      31064 E=     -385.1113408237 steps=  677 RMS= 0.69031E-03 Markov E=    -395.3142993     t=   122392.8
Qu      31065 E=     -381.6277417220 steps= 1031 RMS= 0.99209E-03 Markov E=    -395.3142993     t=   122397.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31066  did not converge
Qu      31066 E=     3288.4989296595 steps=  995 RMS= 0.32277E-01 Markov E=    -395.3142993     t=   122401.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31067  did not converge
Qu      31067 E=   554299.0910691295 steps=  176 RMS=  25.423     Markov E=    -395.3142993     t=   122402.7
TRP   2 in SEG  1 has failed the amide bond check with angle60.055 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      31068 E=     -379.5390268256 steps=  850 RMS= 0.79626E-03 Markov E=    -395.3142993     t=   122406.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31069  did not converge
Qu      31069 E=     -392.4560753272 steps=  992 RMS=  10.730     Markov E=    -395.3142993     t=   122410.7
Qu      31070 E=     -381.9565086159 steps= 1009 RMS= 0.81030E-03 Markov E=    -395.3142993     t=   122415.1
Qu      31071 E=     -390.5604722566 steps=  750 RMS= 0.69436E-03 Markov E=    -395.3142993     t=   122418.2
Qu      31072 E=     -381.9563588658 steps= 1036 RMS= 0.73633E-03 Markov E=    -395.3142993     t=   122422.8
Qu      31073 E=     -385.7243004920 steps=  685 RMS= 0.92309E-03 Markov E=    -395.3142993     t=   122425.5
Qu      31074 E=     -376.1953980476 steps=  799 RMS= 0.77468E-03 Markov E=    -395.3142993     t=   122428.6
Qu      31075 E=     -392.9416877641 steps=  968 RMS= 0.99508E-03 Markov E=    -395.3142993     t=   122432.8
Qu      31076 E=     -392.9416722933 steps=  950 RMS= 0.83307E-03 Markov E=    -395.3142993     t=   122436.9
Qu      31077 E=     -389.8430497994 steps=  721 RMS= 0.96608E-03 Markov E=    -395.3142993     t=   122439.8
Qu      31078 E=     -373.0496018856 steps=  787 RMS= 0.63862E-03 Markov E=    -395.3142993     t=   122442.8
Qu      31079 E=     -375.8498753860 steps= 1408 RMS= 0.79679E-03 Markov E=    -395.3142993     t=   122449.4
Qu      31080 E=     -386.1580014040 steps=  595 RMS= 0.81258E-03 Markov E=    -395.3142993     t=   122451.6
Qu      31081 E=     -388.3567608164 steps=  784 RMS= 0.86850E-03 Markov E=    -395.3142993     t=   122454.8
Qu      31082 E=     -393.0971013225 steps=  550 RMS= 0.80483E-03 Markov E=    -395.3142993     t=   122456.8
Qu      31083 E=     -389.0906751082 steps=  812 RMS= 0.69932E-03 Markov E=    -395.3142993     t=   122460.2
Qu      31084 E=     -387.3816354457 steps=  764 RMS= 0.72971E-03 Markov E=    -395.3142993     t=   122463.3
Qu      31085 E=     -391.4459794696 steps=  734 RMS= 0.74826E-03 Markov E=    -395.3142993     t=   122466.4
Qu      31086 E=     -381.6298115758 steps=  763 RMS= 0.76439E-03 Markov E=    -395.3142993     t=   122469.4
Qu      31087 E=     -395.3142699875 steps=  501 RMS= 0.94934E-03 Markov E=    -395.3142993     t=   122471.1
Qu      31088 E=     -372.0674023094 steps=  979 RMS= 0.95169E-03 Markov E=    -395.3142700     t=   122475.1
Qu      31089 E=     -387.6947532914 steps=  640 RMS= 0.97214E-03 Markov E=    -395.3142700     t=   122477.5
Qu      31090 E=     -383.8349831940 steps=  448 RMS= 0.87481E-03 Markov E=    -395.3142700     t=   122478.9
Qu      31091 E=     -395.8100191768 steps=  588 RMS= 0.83762E-03 Markov E=    -395.3142700     t=   122481.1
Qu      31092 E=     -384.7090330722 steps=  956 RMS= 0.60240E-03 Markov E=    -395.8100192     t=   122485.2
Qu      31093 E=     -386.5834955379 steps=  699 RMS= 0.98916E-03 Markov E=    -395.8100192     t=   122488.0
Qu      31094 E=     -377.8747415061 steps=  754 RMS= 0.73221E-03 Markov E=    -395.8100192     t=   122491.0
Qu      31095 E=     -393.0618763432 steps=  501 RMS= 0.97829E-03 Markov E=    -395.8100192     t=   122492.7
Qu      31096 E=     -387.0424964169 steps=  700 RMS= 0.91142E-03 Markov E=    -395.8100192     t=   122495.6
Qu      31097 E=     -380.4066902886 steps=  887 RMS= 0.67662E-03 Markov E=    -395.8100192     t=   122499.2
Qu      31098 E=     -395.8100844283 steps=  534 RMS= 0.99014E-03 Markov E=    -395.8100192     t=   122501.1
Qu      31099 E=     -378.8802037510 steps=  857 RMS= 0.94005E-03 Markov E=    -395.8100844     t=   122504.6
Qu      31100 E=     -383.9026217142 steps=  778 RMS= 0.89415E-03 Markov E=    -395.8100844     t=   122507.8
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      31101 E=     -392.2827136362 steps=  475 RMS= 0.81026E-03 Markov E=    -395.8100844     t=   122509.4
Qu      31102 E=     -391.7067994951 steps=  663 RMS= 0.87146E-03 Markov E=    -395.8100844     t=   122512.0
Qu      31103 E=     -393.4431122955 steps=  482 RMS= 0.99502E-03 Markov E=    -391.7067995     t=   122513.6
Qu      31104 E=     -383.2198290676 steps=  758 RMS= 0.84570E-03 Markov E=    -393.4431123     t=   122516.6
Qu      31105 E=     -390.6601009194 steps=  882 RMS= 0.68059E-03 Markov E=    -393.4431123     t=   122520.4
Qu      31106 E=     -391.3836530910 steps=  552 RMS= 0.92457E-03 Markov E=    -393.4431123     t=   122522.4
Qu      31107 E=     -378.0626514722 steps=  715 RMS= 0.92338E-03 Markov E=    -393.4431123     t=   122525.2
Qu      31108 E=     -393.4430199519 steps=  925 RMS= 0.97334E-03 Markov E=    -393.4431123     t=   122529.2
Qu      31109 E=     -393.4430557743 steps=  641 RMS= 0.73357E-03 Markov E=    -393.4430200     t=   122531.6
Qu      31110 E=     -393.1572809368 steps=  613 RMS= 0.80830E-03 Markov E=    -393.4430558     t=   122533.9
Qu      31111 E=     -381.5042735138 steps=  614 RMS= 0.85049E-03 Markov E=    -393.1572809     t=   122536.2
WARNING - Quench   31112  did not converge
Qu      31112 E=   938969.9580856869 steps=10000 RMS=  6.0264     Markov E=    -393.1572809     t=   122592.3
Qu      31113 E=     -394.9136717724 steps=  454 RMS= 0.96769E-03 Markov E=    -393.1572809     t=   122593.8
Qu      31114 E=     -392.0140906156 steps=  567 RMS= 0.99106E-03 Markov E=    -394.9136718     t=   122595.9
Qu      31115 E=     -390.3520909558 steps= 1113 RMS= 0.95084E-03 Markov E=    -394.9136718     t=   122601.0
Qu      31116 E=     -384.2689693228 steps=  843 RMS= 0.78748E-03 Markov E=    -394.9136718     t=   122604.4
Qu      31117 E=     -395.9739599541 steps=  449 RMS= 0.96629E-03 Markov E=    -394.9136718     t=   122605.9
Qu      31118 E=     -393.5542878918 steps=  697 RMS= 0.76989E-03 Markov E=    -395.9739600     t=   122608.7
Qu      31119 E=     -387.6472397244 steps=  932 RMS= 0.82296E-03 Markov E=    -395.9739600     t=   122612.8
Qu      31120 E=     -379.6353569627 steps=  837 RMS= 0.71069E-03 Markov E=    -395.9739600     t=   122616.2
Qu      31121 E=     -391.6796379250 steps=  698 RMS= 0.84999E-03 Markov E=    -395.9739600     t=   122619.1
Qu      31122 E=     -396.2079180749 steps=  759 RMS= 0.90228E-03 Markov E=    -395.9739600     t=   122622.2
Qu      31123 E=     -394.7502066338 steps=  647 RMS= 0.89078E-03 Markov E=    -396.2079181     t=   122624.8
Qu      31124 E=     -399.1491880525 steps=  542 RMS= 0.82543E-03 Markov E=    -396.2079181     t=   122626.8
Qu      31125 E=     -388.8402023809 steps=  616 RMS= 0.93985E-03 Markov E=    -399.1491881     t=   122629.1
Qu      31126 E=     -399.1491565337 steps=  411 RMS= 0.97555E-03 Markov E=    -399.1491881     t=   122630.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31127  did not converge
Qu      31127 E=     -389.1762297461 steps=  982 RMS= 0.10150E-01 Markov E=    -399.1491565     t=   122634.8
Qu      31128 E=     -388.4238787966 steps=  708 RMS= 0.84372E-03 Markov E=    -399.1491565     t=   122637.7
Qu      31129 E=     -399.1492123539 steps=  424 RMS= 0.85420E-03 Markov E=    -399.1491565     t=   122639.0
Qu      31130 E=     -399.1492071533 steps=  562 RMS= 0.86462E-03 Markov E=    -399.1492124     t=   122641.1
Qu      31131 E=     -390.4298658726 steps=  930 RMS= 0.95802E-03 Markov E=    -399.1492072     t=   122645.2
Qu      31132 E=     -377.8745969282 steps=  790 RMS= 0.80880E-03 Markov E=    -399.1492072     t=   122648.6
Qu      31133 E=     -383.4115161518 steps=  821 RMS= 0.99188E-03 Markov E=    -399.1492072     t=   122651.8
WARNING - Quench   31134  did not converge
Qu      31134 E=   402767.9083226507 steps=10000 RMS= 0.75219     Markov E=    -399.1492072     t=   122708.1
Qu      31135 E=     -399.1492068282 steps=  575 RMS= 0.93773E-03 Markov E=    -399.1492072     t=   122710.2
Qu      31136 E=     -396.3192168603 steps=  884 RMS= 0.59650E-03 Markov E=    -399.1492068     t=   122714.1
Qu      31137 E=     -393.4779231746 steps=  514 RMS= 0.84575E-03 Markov E=    -399.1492068     t=   122715.9
Qu      31138 E=     -399.1492038176 steps=  438 RMS= 0.85350E-03 Markov E=    -399.1492068     t=   122717.3
WARNING - Quench   31139  did not converge
Qu      31139 E=   974511.8804681286 steps=10000 RMS=  4.3862     Markov E=    -399.1492038     t=   122774.8
Qu      31140 E=     -399.0699801839 steps=  485 RMS= 0.88372E-03 Markov E=    -399.1492038     t=   122776.4
Qu      31141 E=     -387.4658860857 steps=  584 RMS= 0.83712E-03 Markov E=    -399.0699802     t=   122778.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31142  did not converge
Qu      31142 E=   970578.1191265129 steps= 9107 RMS= 0.44913E-01 Markov E=    -399.0699802     t=   122829.7
Qu      31143 E=     -399.1491810051 steps=  632 RMS= 0.95059E-03 Markov E=    -399.0699802     t=   122832.2
Qu      31144 E=     -393.3268694141 steps=  706 RMS= 0.86771E-03 Markov E=    -399.1491810     t=   122835.1
Qu      31145 E=     -394.6738358149 steps=  404 RMS= 0.92890E-03 Markov E=    -399.1491810     t=   122836.3
Qu      31146 E=     -380.9844176307 steps=  592 RMS= 0.70281E-03 Markov E=    -399.1491810     t=   122838.5
Qu      31147 E=     -399.1491672037 steps=  377 RMS= 0.97220E-03 Markov E=    -399.1491810     t=   122839.6
Qu      31148 E=     -395.0065694651 steps=  490 RMS= 0.88205E-03 Markov E=    -399.1491672     t=   122841.3
Qu      31149 E=     -382.0436195782 steps=  840 RMS= 0.62422E-03 Markov E=    -399.1491672     t=   122844.9
Qu      31150 E=     -399.1491971620 steps=  604 RMS= 0.96675E-03 Markov E=    -399.1491672     t=   122847.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      31151 E=     -393.3493983109 steps=  678 RMS= 0.85609E-03 Markov E=    -399.1491972     t=   122849.9
Qu      31152 E=     -384.9522266479 steps=  765 RMS= 0.67162E-03 Markov E=    -399.1491972     t=   122853.0
Qu      31153 E=     -378.9533482102 steps= 1176 RMS= 0.67328E-03 Markov E=    -399.1491972     t=   122858.6
Qu      31154 E=     -396.5599630588 steps=  859 RMS= 0.91912E-03 Markov E=    -399.1491972     t=   122862.4
Qu      31155 E=     -392.6938827399 steps=  529 RMS= 0.92303E-03 Markov E=    -399.1491972     t=   122864.3
Qu      31156 E=     -382.6073470553 steps=  638 RMS= 0.99686E-03 Markov E=    -399.1491972     t=   122866.8
Qu      31157 E=     -399.1491446376 steps=  621 RMS= 0.92422E-03 Markov E=    -399.1491972     t=   122869.2
Qu      31158 E=     2981.4102402061 steps=  734 RMS= 0.95220E-03 Markov E=    -399.1491446     t=   122872.2
Qu      31159 E=     -381.7889079835 steps= 1137 RMS= 0.99192E-03 Markov E=    -399.1491446     t=   122877.4
Qu      31160 E=     -398.3962879863 steps=  482 RMS= 0.99017E-03 Markov E=    -399.1491446     t=   122879.0
WARNING - Quench   31161  did not converge
Qu      31161 E=  1004191.4865385740 steps=10000 RMS= 0.65900     Markov E=    -398.3962880     t=   122935.7
Qu      31162 E=     -394.5860939340 steps=  536 RMS= 0.95444E-03 Markov E=    -398.3962880     t=   122937.6
Qu      31163 E=     -391.7608328567 steps=  527 RMS= 0.89052E-03 Markov E=    -398.3962880     t=   122939.4
Qu      31164 E=     -398.3962848387 steps=  459 RMS= 0.71050E-03 Markov E=    -398.3962880     t=   122940.9
Qu      31165 E=     -394.7325421640 steps=  889 RMS= 0.91371E-03 Markov E=    -398.3962848     t=   122944.9
Qu      31166 E=     -389.9516808334 steps= 2147 RMS= 0.86062E-03 Markov E=    -398.3962848     t=   122956.1
Qu      31167 E=     2791.3027596955 steps=  976 RMS= 0.89144E-03 Markov E=    -398.3962848     t=   122960.3
Qu      31168 E=     -398.9114483373 steps=  860 RMS= 0.80788E-03 Markov E=    -398.3962848     t=   122964.0
Qu      31169 E=     -398.9114043936 steps=  294 RMS= 0.90134E-03 Markov E=    -398.9114483     t=   122964.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31170  did not converge
Qu      31170 E=     -401.0790921143 steps=  993 RMS= 0.15226E-01 Markov E=    -398.9114044     t=   122969.4
WARNING - Quench   31171  did not converge
Qu      31171 E=  1026327.3921566700 steps=10000 RMS= 0.47920E-01 Markov E=    -401.0790921     t=   123026.6
Qu      31172 E=     -398.1848074146 steps=  681 RMS= 0.90134E-03 Markov E=    -401.0790921     t=   123029.4
Qu      31173 E=     -394.2860870268 steps=  586 RMS= 0.70516E-03 Markov E=    -401.0790921     t=   123031.6
Qu      31174 E=     -398.4021840233 steps=  771 RMS= 0.70088E-03 Markov E=    -401.0790921     t=   123034.8
Qu      31175 E=     -400.6109712272 steps=  650 RMS= 0.81342E-03 Markov E=    -401.0790921     t=   123037.4
Qu      31176 E=     -393.4866550790 steps=  632 RMS= 0.85209E-03 Markov E=    -401.0790921     t=   123039.9
Qu      31177 E=     -388.1896575133 steps=  648 RMS= 0.94930E-03 Markov E=    -401.0790921     t=   123042.3
Qu      31178 E=     -398.6950786847 steps=  584 RMS= 0.99475E-03 Markov E=    -401.0790921     t=   123044.5
Qu      31179 E=     -402.1428649765 steps=  651 RMS= 0.91946E-03 Markov E=    -401.0790921     t=   123047.1
Qu      31180 E=     -401.4733465087 steps=  674 RMS= 0.66777E-03 Markov E=    -402.1428650     t=   123049.8
Qu      31181 E=     -401.4715950499 steps=  581 RMS= 0.94660E-03 Markov E=    -401.4733465     t=   123051.9
Qu      31182 E=     -401.4715932500 steps=  465 RMS= 0.85318E-03 Markov E=    -401.4715950     t=   123053.4
Qu      31183 E=     -392.6216161561 steps=  652 RMS= 0.93748E-03 Markov E=    -401.4715933     t=   123055.9
Qu      31184 E=     -401.4715053334 steps=  489 RMS= 0.94562E-03 Markov E=    -401.4715933     t=   123057.5
Qu      31185 E=     3317.3090124380 steps=  663 RMS= 0.99614E-03 Markov E=    -401.4715053     t=   123060.1
Qu      31186 E=     -401.5219240649 steps=  797 RMS= 0.58914E-03 Markov E=    -401.4715053     t=   123063.4
Qu      31187 E=     -401.4715848580 steps=  440 RMS= 0.98736E-03 Markov E=    -401.5219241     t=   123064.7
Qu      31188 E=     -399.6556189638 steps=  542 RMS= 0.79565E-03 Markov E=    -401.4715849     t=   123066.6
Qu      31189 E=     -389.7257688274 steps=  484 RMS= 0.92411E-03 Markov E=    -401.4715849     t=   123068.3
Qu      31190 E=     -392.7476672977 steps=  460 RMS= 0.89293E-03 Markov E=    -401.4715849     t=   123069.7
Qu      31191 E=     -390.9961570830 steps=  490 RMS= 0.98307E-03 Markov E=    -401.4715849     t=   123071.4
Qu      31192 E=     -391.2757296966 steps=  690 RMS= 0.93728E-03 Markov E=    -401.4715849     t=   123074.1
Qu      31193 E=     2088.1805731938 steps=  763 RMS= 0.94858E-03 Markov E=    -401.4715849     t=   123077.3
Qu      31194 E=     -399.6203133099 steps=  612 RMS= 0.95269E-03 Markov E=    -401.4715849     t=   123079.6
Qu      31195 E=     2067.7862190150 steps=  694 RMS= 0.97759E-03 Markov E=    -399.6203133     t=   123082.4
Qu      31196 E=     -399.6555758741 steps=  372 RMS= 0.79437E-03 Markov E=    -399.6203133     t=   123083.5
Qu      31197 E=     -399.6555564633 steps=  613 RMS= 0.98100E-03 Markov E=    -399.6555759     t=   123085.9
Qu      31198 E=     -399.6555598812 steps=  432 RMS= 0.91146E-03 Markov E=    -399.6555565     t=   123087.2
Qu      31199 E=     -397.6161173748 steps=  687 RMS= 0.85716E-03 Markov E=    -399.6555599     t=   123090.0
WARNING - Quench   31200  did not converge
Qu      31200 E=   402104.2935042887 steps=10000 RMS=  3.7363     Markov E=    -399.6555599     t=   123145.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      31201 E=     -399.6556411036 steps=  501 RMS= 0.61971E-03 Markov E=    -399.6555599     t=   123147.5
Qu      31202 E=     -394.4456334049 steps=  669 RMS= 0.81251E-03 Markov E=    -399.6556411     t=   123150.2
Qu      31203 E=     -394.6972687635 steps=  653 RMS= 0.93471E-03 Markov E=    -394.4456334     t=   123152.8
Qu      31204 E=     -381.5614664849 steps=  587 RMS= 0.81108E-03 Markov E=    -394.6972688     t=   123155.0
Qu      31205 E=     -391.8262947516 steps=  810 RMS= 0.80243E-03 Markov E=    -394.6972688     t=   123158.4
Qu      31206 E=     -390.2158851648 steps=  678 RMS= 0.85262E-03 Markov E=    -391.8262948     t=   123161.1
Qu      31207 E=     -389.1443732530 steps=  819 RMS= 0.48012E-03 Markov E=    -391.8262948     t=   123164.6
Qu      31208 E=     -384.0866810257 steps=  726 RMS= 0.95451E-03 Markov E=    -389.1443733     t=   123167.5
Qu      31209 E=     -389.1443333112 steps=  474 RMS= 0.82611E-03 Markov E=    -389.1443733     t=   123169.2
Qu      31210 E=     -389.1443578273 steps=  550 RMS= 0.85278E-03 Markov E=    -389.1443333     t=   123171.2
Qu      31211 E=     -395.8425552122 steps=  853 RMS= 0.85127E-03 Markov E=    -389.1443578     t=   123174.7
Qu      31212 E=     -379.7295238428 steps=  988 RMS= 0.88306E-03 Markov E=    -395.8425552     t=   123178.9
Qu      31213 E=     -402.6648040854 steps=  682 RMS= 0.71954E-03 Markov E=    -395.8425552     t=   123181.6
Qu      31214 E=     -402.5068915043 steps=  624 RMS= 0.82462E-03 Markov E=    -402.6648041     t=   123184.0
Qu      31215 E=     -396.7644295992 steps=  473 RMS= 0.99182E-03 Markov E=    -402.5068915     t=   123185.6
Qu      31216 E=     -402.7134929118 steps=  799 RMS= 0.94417E-03 Markov E=    -402.5068915     t=   123189.0
Qu      31217 E=     -399.6894789380 steps=  513 RMS= 0.90482E-03 Markov E=    -402.7134929     t=   123190.8
Qu      31218 E=     -382.1427604709 steps=  807 RMS= 0.88737E-03 Markov E=    -402.7134929     t=   123194.0
Qu      31219 E=     -402.7125828432 steps=  759 RMS= 0.80350E-03 Markov E=    -402.7134929     t=   123197.1
Qu      31220 E=     -394.7532183929 steps=  720 RMS= 0.97713E-03 Markov E=    -402.7125828     t=   123200.0
Qu      31221 E=     -381.0323468998 steps=  677 RMS= 0.76633E-03 Markov E=    -402.7125828     t=   123202.6
Qu      31222 E=     -398.0457185700 steps=  692 RMS= 0.82505E-03 Markov E=    -402.7125828     t=   123205.4
Qu      31223 E=     2082.3751887880 steps=  582 RMS= 0.80508E-03 Markov E=    -402.7125828     t=   123207.6
Qu      31224 E=     -385.4107673654 steps=  852 RMS= 0.75531E-03 Markov E=    -402.7125828     t=   123211.2
Qu      31225 E=     -389.4056092035 steps= 1075 RMS= 0.83740E-03 Markov E=    -402.7125828     t=   123215.3
Qu      31226 E=     -402.7122979730 steps=  764 RMS= 0.70258E-03 Markov E=    -402.7125828     t=   123217.9
Qu      31227 E=     -377.6396353425 steps= 1014 RMS= 0.79595E-03 Markov E=    -402.7122980     t=   123221.4
Qu      31228 E=     -388.4713779941 steps= 1037 RMS= 0.97840E-03 Markov E=    -402.7122980     t=   123224.9
Qu      31229 E=     -391.9751422150 steps=  814 RMS= 0.52922E-03 Markov E=    -402.7122980     t=   123227.7
Qu      31230 E=     -402.7120848673 steps=  848 RMS= 0.93452E-03 Markov E=    -402.7122980     t=   123230.6
Qu      31231 E=     -389.1341137332 steps=  743 RMS= 0.67097E-03 Markov E=    -402.7120849     t=   123233.1
Qu      31232 E=     -387.7191623397 steps=  721 RMS= 0.91571E-03 Markov E=    -402.7120849     t=   123235.4
Qu      31233 E=     -395.4020773486 steps=  852 RMS= 0.90400E-03 Markov E=    -402.7120849     t=   123238.3
Qu      31234 E=     -399.8772983383 steps=  761 RMS= 0.77025E-03 Markov E=    -402.7120849     t=   123240.8
Qu      31235 E=     -391.3907750324 steps=  609 RMS= 0.97248E-03 Markov E=    -402.7120849     t=   123242.8
Qu      31236 E=     -367.8490809788 steps=  839 RMS= 0.73477E-03 Markov E=    -402.7120849     t=   123245.7
Qu      31237 E=     -399.6584962124 steps=  612 RMS= 0.50885E-03 Markov E=    -402.7120849     t=   123247.6
Qu      31238 E=     -393.2698688006 steps= 1163 RMS= 0.86364E-03 Markov E=    -402.7120849     t=   123252.0
Qu      31239 E=     -384.6049830579 steps=  607 RMS= 0.81832E-03 Markov E=    -402.7120849     t=   123253.9
Qu      31240 E=     -399.2986302706 steps=  740 RMS= 0.78626E-03 Markov E=    -402.7120849     t=   123256.4
Qu      31241 E=     -402.6019161966 steps=  966 RMS= 0.88195E-03 Markov E=    -402.7120849     t=   123259.9
Qu      31242 E=     -392.3458184080 steps=  828 RMS= 0.86857E-03 Markov E=    -402.6019162     t=   123262.8
Qu      31243 E=     -398.1690382150 steps=  469 RMS= 0.99889E-03 Markov E=    -402.6019162     t=   123264.1
Qu      31244 E=     -385.0549553399 steps=  892 RMS= 0.96502E-03 Markov E=    -402.6019162     t=   123267.2
Qu      31245 E=     -391.1751943764 steps=  900 RMS= 0.97391E-03 Markov E=    -402.6019162     t=   123270.4
Qu      31246 E=     -402.6018596468 steps=  593 RMS= 0.92592E-03 Markov E=    -402.6019162     t=   123272.2
Qu      31247 E=     -386.1760931255 steps=  746 RMS= 0.73266E-03 Markov E=    -402.6018596     t=   123274.6
Qu      31248 E=     -400.8591041660 steps=  748 RMS= 0.95551E-03 Markov E=    -402.6018596     t=   123277.1
Qu      31249 E=     -385.9348002529 steps=  636 RMS= 0.94730E-03 Markov E=    -400.8591042     t=   123279.1
Qu      31250 E=     -377.4279580427 steps=  762 RMS= 0.83393E-03 Markov E=    -400.8591042     t=   123281.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      31251 E=     -400.8592277418 steps=  773 RMS= 0.87040E-03 Markov E=    -400.8591042     t=   123284.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31252  did not converge
Qu      31252 E=     -393.0768900251 steps=  993 RMS= 0.12443     Markov E=    -400.8592277     t=   123287.9
Qu      31253 E=     3275.7759866027 steps=  689 RMS= 0.78499E-03 Markov E=    -400.8592277     t=   123290.1
Qu      31254 E=     -394.7065598158 steps= 1094 RMS= 0.82708E-03 Markov E=    -400.8592277     t=   123294.0
Qu      31255 E=     -393.5367884092 steps=  798 RMS= 0.86223E-03 Markov E=    -400.8592277     t=   123296.7
Qu      31256 E=     -400.8593038211 steps=  427 RMS= 0.93683E-03 Markov E=    -400.8592277     t=   123297.9
Qu      31257 E=     -400.8593117750 steps=  377 RMS= 0.98582E-03 Markov E=    -400.8593038     t=   123298.9
Qu      31258 E=     -400.8592898022 steps=  330 RMS= 0.94683E-03 Markov E=    -400.8593118     t=   123299.7
Qu      31259 E=     -384.9154291827 steps=  722 RMS= 0.97129E-03 Markov E=    -400.8592898     t=   123302.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31260  did not converge
Qu      31260 E=     -396.9959495216 steps=  995 RMS= 0.11920E-01 Markov E=    -400.8592898     t=   123305.6
Qu      31261 E=   147357.8948661611 steps= 4463 RMS= 0.82999E-03 Markov E=    -400.8592898     t=   123324.1
Qu      31262 E=     -391.1001314735 steps=  822 RMS= 0.78439E-03 Markov E=    -400.8592898     t=   123326.9
Qu      31263 E=     -384.5770310084 steps=  944 RMS= 0.99198E-03 Markov E=    -400.8592898     t=   123330.2
Qu      31264 E=     -386.9306140115 steps=  911 RMS= 0.66086E-03 Markov E=    -400.8592898     t=   123333.3
Qu      31265 E=     -392.2538672581 steps=  963 RMS= 0.85246E-03 Markov E=    -400.8592898     t=   123336.7
Qu      31266 E=     -388.5943003762 steps=  850 RMS= 0.77466E-03 Markov E=    -400.8592898     t=   123339.6
Qu      31267 E=     -400.8592927137 steps=  388 RMS= 0.68685E-03 Markov E=    -400.8592898     t=   123340.6
Qu      31268 E=     -400.8592895794 steps=  585 RMS= 0.97639E-03 Markov E=    -400.8592927     t=   123342.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31269  did not converge
Qu      31269 E=   401361.7048104315 steps= 8913 RMS= 0.17288E-02 Markov E=    -400.8592896     t=   123382.1
Qu      31270 E=     -394.4914491782 steps=  972 RMS= 0.84188E-03 Markov E=    -400.8592896     t=   123385.5
Qu      31271 E=     -399.1863610353 steps=  812 RMS= 0.77577E-03 Markov E=    -400.8592896     t=   123388.4
Qu      31272 E=     -399.5358618656 steps=  696 RMS= 0.76683E-03 Markov E=    -400.8592896     t=   123390.6
Qu      31273 E=     -377.1058867969 steps=  872 RMS= 0.95511E-03 Markov E=    -399.5358619     t=   123393.5
Qu      31274 E=     -390.8787531754 steps=  887 RMS= 0.97239E-03 Markov E=    -399.5358619     t=   123396.5
Qu      31275 E=     -398.4136409330 steps=  722 RMS= 0.78304E-03 Markov E=    -399.5358619     t=   123398.9
Qu      31276 E=     -396.2142381011 steps=  493 RMS= 0.87320E-03 Markov E=    -399.5358619     t=   123400.3
Qu      31277 E=     -393.2922473762 steps=  478 RMS= 0.90005E-03 Markov E=    -399.5358619     t=   123401.7
Qu      31278 E=     -400.8593064217 steps=  395 RMS= 0.89832E-03 Markov E=    -399.5358619     t=   123402.8
Qu      31279 E=     -400.8593113315 steps=  469 RMS= 0.85865E-03 Markov E=    -400.8593064     t=   123404.1
Qu      31280 E=     2978.1156179621 steps=  825 RMS= 0.72264E-03 Markov E=    -400.8593113     t=   123407.0
Qu      31281 E=     -393.8025530527 steps=  827 RMS= 0.86613E-03 Markov E=    -400.8593113     t=   123409.8
Qu      31282 E=     -395.1530867411 steps=  758 RMS= 0.96022E-03 Markov E=    -400.8593113     t=   123412.4
Qu      31283 E=     -400.8593081232 steps=  513 RMS= 0.80745E-03 Markov E=    -400.8593113     t=   123413.9
Qu      31284 E=     -396.0608172870 steps=  509 RMS= 0.90372E-03 Markov E=    -400.8593081     t=   123415.4
Qu      31285 E=     -381.4646650424 steps=  838 RMS= 0.98979E-03 Markov E=    -400.8593081     t=   123418.2
Qu      31286 E=     -391.6796554883 steps=  564 RMS= 0.94011E-03 Markov E=    -400.8593081     t=   123419.9
Qu      31287 E=     -391.6955252661 steps=  909 RMS= 0.84861E-03 Markov E=    -400.8593081     t=   123423.0
Qu      31288 E=     -396.9055669897 steps=  743 RMS= 0.91085E-03 Markov E=    -400.8593081     t=   123425.5
Qu      31289 E=     3317.0483146273 steps=  779 RMS= 0.89744E-03 Markov E=    -396.9055670     t=   123428.1
Qu      31290 E=     -387.4846792513 steps=  773 RMS= 0.66743E-03 Markov E=    -396.9055670     t=   123430.8
Qu      31291 E=     -395.7201787107 steps=  500 RMS= 0.98361E-03 Markov E=    -396.9055670     t=   123432.2
Qu      31292 E=     -392.3649247167 steps=  628 RMS= 0.88358E-03 Markov E=    -395.7201787     t=   123434.2
Qu      31293 E=     -394.3061572785 steps=  832 RMS= 0.59965E-03 Markov E=    -395.7201787     t=   123437.0
Qu      31294 E=     -381.4541021941 steps=  834 RMS= 0.89389E-03 Markov E=    -395.7201787     t=   123439.8
Qu      31295 E=     -391.9114589893 steps=  553 RMS= 0.95845E-03 Markov E=    -395.7201787     t=   123441.5
Qu      31296 E=     -391.3386876919 steps=  962 RMS= 0.82842E-03 Markov E=    -395.7201787     t=   123444.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31297  did not converge
Qu      31297 E=     -381.0642834053 steps=  995 RMS= 0.76300E-02 Markov E=    -395.7201787     t=   123448.6
Qu      31298 E=     -387.5072613297 steps=  833 RMS= 0.95744E-03 Markov E=    -395.7201787     t=   123451.3
Qu      31299 E=     -392.0230955405 steps=  908 RMS= 0.91039E-03 Markov E=    -395.7201787     t=   123454.5
Qu      31300 E=     -393.9713541222 steps=  921 RMS= 0.85924E-03 Markov E=    -395.7201787     t=   123457.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      31301 E=     -391.0823552820 steps=  683 RMS= 0.90703E-03 Markov E=    -395.7201787     t=   123460.0
Qu      31302 E=     -380.5424678417 steps=  760 RMS= 0.93362E-03 Markov E=    -395.7201787     t=   123462.5
Qu      31303 E=     -387.2489656558 steps=  820 RMS= 0.99220E-03 Markov E=    -395.7201787     t=   123465.2
Qu      31304 E=     -385.1694128518 steps=  705 RMS= 0.88441E-03 Markov E=    -395.7201787     t=   123467.6
Qu      31305 E=     -390.3462262660 steps=  728 RMS= 0.93709E-03 Markov E=    -395.7201787     t=   123470.0
Qu      31306 E=     -394.2591586098 steps=  747 RMS= 0.90142E-03 Markov E=    -395.7201787     t=   123472.5
Qu      31307 E=     -393.1769683611 steps=  755 RMS= 0.91874E-03 Markov E=    -395.7201787     t=   123475.0
WARNING - Quench   31308  did not converge
Qu      31308 E=  1010925.7099379350 steps=10000 RMS=  4.4739     Markov E=    -395.7201787     t=   123518.3
Qu      31309 E=     -397.4474553160 steps=  426 RMS= 0.97881E-03 Markov E=    -395.7201787     t=   123519.5
Qu      31310 E=     -396.9056281694 steps=  453 RMS= 0.75592E-03 Markov E=    -397.4474553     t=   123520.7
Qu      31311 E=     -397.4476117923 steps=  544 RMS= 0.76191E-03 Markov E=    -397.4474553     t=   123522.4
Qu      31312 E=     -395.3747913190 steps=  668 RMS= 0.78865E-03 Markov E=    -397.4476118     t=   123524.5
Qu      31313 E=     -395.3005057512 steps=  867 RMS= 0.78208E-03 Markov E=    -397.4476118     t=   123527.5
Qu      31314 E=     -397.4475903532 steps=  418 RMS= 0.98829E-03 Markov E=    -397.4476118     t=   123528.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31315  did not converge
Qu      31315 E=     -374.2520004158 steps=  996 RMS= 0.36674E-01 Markov E=    -397.4475904     t=   123533.0
Qu      31316 E=     -378.8988459823 steps=  754 RMS= 0.60794E-03 Markov E=    -397.4475904     t=   123536.1
Qu      31317 E=     -384.2001291565 steps=  920 RMS= 0.75541E-03 Markov E=    -397.4475904     t=   123540.2
Qu      31318 E=     -390.5237410081 steps=  626 RMS= 0.83600E-03 Markov E=    -397.4475904     t=   123542.6
Qu      31319 E=     -396.9056702556 steps=  552 RMS= 0.93987E-03 Markov E=    -397.4475904     t=   123544.6
Qu      31320 E=     -395.7200236429 steps=  377 RMS= 0.99755E-03 Markov E=    -397.4475904     t=   123545.7
Qu      31321 E=     -396.9076518985 steps=  664 RMS= 0.85899E-03 Markov E=    -397.4475904     t=   123548.3
Qu      31322 E=     -394.7988368966 steps=  570 RMS= 0.68338E-03 Markov E=    -396.9076519     t=   123550.3
Qu      31323 E=     -393.7676292950 steps=  549 RMS= 0.93846E-03 Markov E=    -396.9076519     t=   123552.3
Qu      31324 E=     -398.1430607440 steps=  690 RMS= 0.72892E-03 Markov E=    -396.9076519     t=   123555.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31325  did not converge
Qu      31325 E=   562114.9799376486 steps= 9709 RMS= 0.70196E-02 Markov E=    -398.1430607     t=   123610.7
WARNING - Quench   31326  did not converge
Qu      31326 E=   406009.0931912726 steps=10000 RMS= 0.84784     Markov E=    -398.1430607     t=   123665.7
Qu      31327 E=     -378.9837682133 steps=  789 RMS= 0.98028E-03 Markov E=    -398.1430607     t=   123669.1
Qu      31328 E=     -377.2414065317 steps=  957 RMS= 0.99142E-03 Markov E=    -398.1430607     t=   123673.2
WARNING - Quench   31329  did not converge
Qu      31329 E=   970947.2089806461 steps=10000 RMS= 0.25304     Markov E=    -398.1430607     t=   123729.6
Qu      31330 E=     -376.8053914103 steps=  930 RMS= 0.65100E-03 Markov E=    -398.1430607     t=   123733.5
Qu      31331 E=     -384.6042703948 steps=  836 RMS= 0.98607E-03 Markov E=    -398.1430607     t=   123737.1
Qu      31332 E=     -398.1912693893 steps=  437 RMS= 0.90499E-03 Markov E=    -398.1430607     t=   123738.5
Qu      31333 E=     -385.8371421792 steps=  810 RMS= 0.79090E-03 Markov E=    -398.1912694     t=   123741.9
Qu      31334 E=     -374.2928108445 steps=  760 RMS= 0.75287E-03 Markov E=    -398.1912694     t=   123744.9
Qu      31335 E=     -378.8162070345 steps=  715 RMS= 0.89694E-03 Markov E=    -398.1912694     t=   123747.7
Qu      31336 E=     -398.1911383562 steps=  342 RMS= 0.96407E-03 Markov E=    -398.1912694     t=   123748.7
Qu      31337 E=     -396.7068339233 steps=  436 RMS= 0.90456E-03 Markov E=    -398.1911384     t=   123750.1
Qu      31338 E=     -388.2153993228 steps=  850 RMS= 0.70526E-03 Markov E=    -396.7068339     t=   123753.6
WARNING - Quench   31339  did not converge
Qu      31339 E=  1453589.3323931880 steps=10000 RMS=  1.8683     Markov E=    -396.7068339     t=   123809.3
WARNING - Quench   31340  did not converge
Qu      31340 E=   402108.6070211437 steps=10000 RMS= 0.34223     Markov E=    -396.7068339     t=   123865.6
Qu      31341 E=     -387.2761881273 steps=  617 RMS= 0.97584E-03 Markov E=    -396.7068339     t=   123867.9
Qu      31342 E=     -396.7068752943 steps=  590 RMS= 0.92451E-03 Markov E=    -396.7068339     t=   123870.2
Qu      31343 E=     -396.7068324072 steps=  490 RMS= 0.95311E-03 Markov E=    -396.7068753     t=   123871.8
Qu      31344 E=     -396.7080622302 steps=  639 RMS= 0.88537E-03 Markov E=    -396.7068324     t=   123874.3
Qu      31345 E=     -387.0296518496 steps=  524 RMS= 0.65951E-03 Markov E=    -396.7080622     t=   123876.1
Qu      31346 E=   147377.4954655796 steps= 3571 RMS= 0.56943E-03 Markov E=    -396.7080622     t=   123895.2
Qu      31347 E=     -393.3904722385 steps=  798 RMS= 0.89964E-03 Markov E=    -396.7080622     t=   123898.5
Qu      31348 E=     -389.6288535980 steps=  745 RMS= 0.81223E-03 Markov E=    -396.7080622     t=   123901.6
Qu      31349 E=     -372.8063864287 steps=  626 RMS= 0.66634E-03 Markov E=    -396.7080622     t=   123904.0
Qu      31350 E=     3277.7725723857 steps=  859 RMS= 0.44036E-03 Markov E=    -396.7080622     t=   123907.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      31351 E=     -373.5776067123 steps=  672 RMS= 0.89308E-03 Markov E=    -396.7080622     t=   123910.2
Qu      31352 E=     -379.2993648528 steps=  690 RMS= 0.99836E-03 Markov E=    -396.7080622     t=   123912.8
Qu      31353 E=     -379.3922191511 steps=  743 RMS= 0.87511E-03 Markov E=    -396.7080622     t=   123915.8
Qu      31354 E=     -387.8982102663 steps=  486 RMS= 0.92237E-03 Markov E=    -396.7080622     t=   123917.4
Qu      31355 E=     -386.9498786242 steps=  540 RMS= 0.94858E-03 Markov E=    -396.7080622     t=   123919.3
Qu      31356 E=     -372.0493924786 steps=  824 RMS= 0.88353E-03 Markov E=    -396.7080622     t=   123922.8
WARNING - Quench   31357  did not converge
Qu      31357 E=   971132.0236117899 steps=10000 RMS= 0.30153     Markov E=    -396.7080622     t=   123979.2
Qu      31358 E=     -386.9350784950 steps=  724 RMS= 0.77676E-03 Markov E=    -396.7080622     t=   123982.1
Qu      31359 E=     -388.9555340244 steps=  766 RMS= 0.93773E-03 Markov E=    -396.7080622     t=   123985.3
Qu      31360 E=     -384.2758784666 steps=  780 RMS= 0.85055E-03 Markov E=    -396.7080622     t=   123988.5
WARNING - Quench   31361  did not converge
Qu      31361 E=   428897.0757911884 steps=10000 RMS= 0.19512     Markov E=    -396.7080622     t=   124043.4
Qu      31362 E=     -391.8133086288 steps=  548 RMS= 0.92509E-03 Markov E=    -396.7080622     t=   124045.4
Qu      31363 E=     -396.7068068117 steps=  404 RMS= 0.98523E-03 Markov E=    -396.7080622     t=   124046.6
Qu      31364 E=     -392.7349278786 steps=  425 RMS= 0.90230E-03 Markov E=    -396.7068068     t=   124047.9
Qu      31365 E=     -393.5976472217 steps=  812 RMS= 0.75747E-03 Markov E=    -396.7068068     t=   124051.2
Qu      31366 E=     -387.5383629219 steps=  748 RMS= 0.75235E-03 Markov E=    -396.7068068     t=   124054.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31367  did not converge
Qu      31367 E=     -393.0340429643 steps=  995 RMS= 0.79135E-01 Markov E=    -396.7068068     t=   124058.6
Qu      31368 E=     -390.3109832904 steps=  781 RMS= 0.95367E-03 Markov E=    -396.7068068     t=   124061.8
Qu      31369 E=     -378.1215813885 steps=  806 RMS= 0.76746E-03 Markov E=    -396.7068068     t=   124065.1
Qu      31370 E=     -390.1123873813 steps=  612 RMS= 0.91506E-03 Markov E=    -396.7068068     t=   124067.5
Qu      31371 E=     -391.3162729250 steps=  785 RMS= 0.78625E-03 Markov E=    -396.7068068     t=   124070.8
Qu      31372 E=     -398.5810530332 steps=  605 RMS= 0.92041E-03 Markov E=    -396.7068068     t=   124073.1
Qu      31373 E=     -393.6566791218 steps=  570 RMS= 0.94440E-03 Markov E=    -398.5810530     t=   124075.1
Qu      31374 E=     -398.5810130022 steps=  719 RMS= 0.99912E-03 Markov E=    -398.5810530     t=   124078.0
Qu      31375 E=     -398.5810453843 steps=  483 RMS= 0.91989E-03 Markov E=    -398.5810130     t=   124079.6
Qu      31376 E=     -398.5802013570 steps=  403 RMS= 0.79810E-03 Markov E=    -398.5810454     t=   124080.8
Qu      31377 E=     -395.1303112242 steps=  768 RMS= 0.88303E-03 Markov E=    -398.5802014     t=   124084.0
WARNING - Quench   31378  did not converge
Qu      31378 E=   402972.2699134922 steps=10000 RMS= 0.64787E-01 Markov E=    -398.5802014     t=   124139.6
Qu      31379 E=     -380.1079461218 steps=  756 RMS= 0.92555E-03 Markov E=    -398.5802014     t=   124142.5
Qu      31380 E=     -394.3481275914 steps=  830 RMS= 0.59588E-03 Markov E=    -398.5802014     t=   124146.0
Qu      31381 E=     -398.5965565031 steps=  620 RMS= 0.71138E-03 Markov E=    -398.5802014     t=   124148.2
Qu      31382 E=     -386.1693005605 steps=  708 RMS= 0.89773E-03 Markov E=    -398.5965565     t=   124151.1
Qu      31383 E=     -398.5810196550 steps=  578 RMS= 0.90249E-03 Markov E=    -398.5965565     t=   124153.2
Qu      31384 E=     -373.6732055991 steps=  655 RMS= 0.93805E-03 Markov E=    -398.5810197     t=   124155.6
Qu      31385 E=     -393.4175321772 steps=  663 RMS= 0.93449E-03 Markov E=    -398.5810197     t=   124158.2
Qu      31386 E=     -395.9303575769 steps=  513 RMS= 0.92870E-03 Markov E=    -398.5810197     t=   124160.0
Qu      31387 E=     2086.7351371346 steps=  590 RMS= 0.95373E-03 Markov E=    -398.5810197     t=   124162.2
Qu      31388 E=     -398.5804613327 steps=  378 RMS= 0.99154E-03 Markov E=    -398.5810197     t=   124163.2
Qu      31389 E=     -396.7068691597 steps=  551 RMS= 0.79619E-03 Markov E=    -398.5804613     t=   124165.2
Qu      31390 E=     -383.4999926478 steps=  893 RMS= 0.91656E-03 Markov E=    -398.5804613     t=   124168.8
Qu      31391 E=     -389.7703003038 steps=  593 RMS= 0.95433E-03 Markov E=    -398.5804613     t=   124171.0
Qu      31392 E=     -398.5819307675 steps=  689 RMS= 0.87948E-03 Markov E=    -398.5804613     t=   124173.6
Qu      31393 E=     -398.5810446160 steps=  477 RMS= 0.78750E-03 Markov E=    -398.5819308     t=   124175.2
Qu      31394 E=     -368.1841805588 steps=  794 RMS= 0.74106E-03 Markov E=    -398.5810446     t=   124178.4
Qu      31395 E=     -386.4812726169 steps=  981 RMS= 0.92301E-03 Markov E=    -398.5810446     t=   124182.6
Qu      31396 E=     -396.3842493246 steps=  736 RMS= 0.75421E-03 Markov E=    -398.5810446     t=   124185.6
Qu      31397 E=     -398.5810224486 steps=  680 RMS= 0.86307E-03 Markov E=    -398.5810446     t=   124188.3
Qu      31398 E=     -387.0753881203 steps=  725 RMS= 0.68838E-03 Markov E=    -398.5810224     t=   124191.3
Qu      31399 E=     -398.5794817671 steps=  397 RMS= 0.98188E-03 Markov E=    -398.5810224     t=   124192.5
Qu      31400 E=     -398.5809524993 steps=  446 RMS= 0.80743E-03 Markov E=    -398.5794818     t=   124193.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      31401 E=     -398.5810256444 steps=  595 RMS= 0.91171E-03 Markov E=    -398.5809525     t=   124196.1
Qu      31402 E=     -393.9191192050 steps=  628 RMS= 0.95414E-03 Markov E=    -398.5810256     t=   124198.5
Qu      31403 E=     -391.2720398679 steps=  795 RMS= 0.78952E-03 Markov E=    -398.5810256     t=   124201.9
Qu      31404 E=     -382.4816423847 steps=  624 RMS= 0.96353E-03 Markov E=    -398.5810256     t=   124204.4
Qu      31405 E=     -388.0097331433 steps=  736 RMS= 0.74200E-03 Markov E=    -398.5810256     t=   124207.3
Qu      31406 E=     -379.6843068091 steps=  718 RMS= 0.82448E-03 Markov E=    -398.5810256     t=   124210.1
Qu      31407 E=     -388.1368891677 steps=  645 RMS= 0.96862E-03 Markov E=    -398.5810256     t=   124212.7
Qu      31408 E=     -398.5818507916 steps=  782 RMS= 0.94742E-03 Markov E=    -398.5810256     t=   124215.9
Qu      31409 E=     -394.2044414708 steps=  560 RMS= 0.88130E-03 Markov E=    -398.5818508     t=   124218.0
Qu      31410 E=     -396.9078832672 steps=  418 RMS= 0.73418E-03 Markov E=    -398.5818508     t=   124219.2
Qu      31411 E=     -396.9078722190 steps=  387 RMS= 0.92584E-03 Markov E=    -396.9078833     t=   124220.4
Qu      31412 E=     -396.9078959642 steps=  433 RMS= 0.88017E-03 Markov E=    -396.9078722     t=   124221.7
Qu      31413 E=     -393.6372321872 steps=  609 RMS= 0.80862E-03 Markov E=    -396.9078960     t=   124224.0
Qu      31414 E=     -393.7286633001 steps=  860 RMS= 0.97298E-03 Markov E=    -393.6372322     t=   124227.7
Qu      31415 E=     -390.9359561999 steps=  634 RMS= 0.73465E-03 Markov E=    -393.7286633     t=   124230.1
Qu      31416 E=     -386.8612004108 steps=  764 RMS= 0.75089E-03 Markov E=    -393.7286633     t=   124233.2
Qu      31417 E=     -377.0645152607 steps=  924 RMS= 0.97479E-03 Markov E=    -393.7286633     t=   124237.2
Qu      31418 E=     -380.5360375601 steps= 1083 RMS= 0.71121E-03 Markov E=    -393.7286633     t=   124241.9
Qu      31419 E=     -384.3523069463 steps=  874 RMS= 0.72290E-03 Markov E=    -393.7286633     t=   124245.5
Qu      31420 E=     3277.4729142457 steps=  749 RMS= 0.56515E-03 Markov E=    -393.7286633     t=   124248.5
Qu      31421 E=     -393.6373143246 steps=  611 RMS= 0.94514E-03 Markov E=    -393.7286633     t=   124250.8
Qu      31422 E=     -396.6763489548 steps=  735 RMS= 0.89475E-03 Markov E=    -393.6373143     t=   124253.7
Qu      31423 E=     -392.6561195579 steps=  464 RMS= 0.87716E-03 Markov E=    -396.6763490     t=   124255.1
Qu      31424 E=     -392.3317922573 steps=  428 RMS= 0.94675E-03 Markov E=    -396.6763490     t=   124256.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31425  did not converge
Qu      31425 E=     -374.2743065479 steps=  995 RMS= 0.14910E-01 Markov E=    -392.3317923     t=   124260.7
Qu      31426 E=     -388.9622910879 steps=  816 RMS= 0.96644E-03 Markov E=    -392.3317923     t=   124264.2
Qu      31427 E=     -377.7844133684 steps= 1215 RMS= 0.73002E-03 Markov E=    -392.3317923     t=   124269.7
Qu      31428 E=     -391.1546676098 steps= 1379 RMS= 0.87239E-03 Markov E=    -392.3317923     t=   124276.1
Qu      31429 E=     -391.1546340361 steps=  488 RMS= 0.98228E-03 Markov E=    -391.1546676     t=   124277.6
Qu      31430 E=     -390.8738261461 steps=  466 RMS= 0.81850E-03 Markov E=    -391.1546340     t=   124279.1
Qu      31431 E=     -375.9288032317 steps=  953 RMS= 0.73406E-03 Markov E=    -390.8738261     t=   124283.2
Qu      31432 E=     -391.3088658408 steps=  690 RMS= 0.69286E-03 Markov E=    -390.8738261     t=   124285.8
Qu      31433 E=     -391.3050582669 steps=  556 RMS= 0.89964E-03 Markov E=    -391.3088658     t=   124287.9
Qu      31434 E=     -381.2658514925 steps=  800 RMS= 0.84144E-03 Markov E=    -391.3050583     t=   124291.0
Qu      31435 E=     -391.3370998995 steps=  808 RMS= 0.89096E-03 Markov E=    -391.3050583     t=   124294.3
Qu      31436 E=     -385.0906475195 steps=  531 RMS= 0.92550E-03 Markov E=    -391.3370999     t=   124296.1
Qu      31437 E=     -388.8012134065 steps=  843 RMS= 0.78543E-03 Markov E=    -391.3370999     t=   124299.6
Qu      31438 E=     -379.1569954254 steps=  823 RMS= 0.92203E-03 Markov E=    -391.3370999     t=   124302.9
Qu      31439 E=     -391.3049852822 steps=  709 RMS= 0.95037E-03 Markov E=    -391.3370999     t=   124305.6
Qu      31440 E=     -387.6503249020 steps=  928 RMS= 0.81453E-03 Markov E=    -391.3049853     t=   124309.5
Qu      31441 E=     -384.1378071749 steps=  481 RMS= 0.76490E-03 Markov E=    -391.3049853     t=   124311.0
Qu      31442 E=     -379.4358531542 steps=  799 RMS= 0.80779E-03 Markov E=    -391.3049853     t=   124314.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31443  did not converge
Qu      31443 E=  1828109.2798999150 steps= 4901 RMS= 0.60325E-01 Markov E=    -391.3049853     t=   124341.4
Qu      31444 E=     -384.1462983914 steps=  645 RMS= 0.90541E-03 Markov E=    -391.3049853     t=   124343.8
Qu      31445 E=     -383.7951886363 steps=  447 RMS= 0.89749E-03 Markov E=    -391.3049853     t=   124345.2
Qu      31446 E=     -387.3331946098 steps=  494 RMS= 0.87899E-03 Markov E=    -391.3049853     t=   124346.8
Qu      31447 E=     -387.0804597589 steps=  816 RMS= 0.10000E-02 Markov E=    -391.3049853     t=   124350.2
Qu      31448 E=     -386.2196045705 steps=  891 RMS= 0.62149E-03 Markov E=    -391.3049853     t=   124353.8
Qu      31449 E=     -385.5732446098 steps=  791 RMS= 0.72627E-03 Markov E=    -391.3049853     t=   124357.0
Qu      31450 E=     -390.2761871405 steps=  808 RMS= 0.79582E-03 Markov E=    -391.3049853     t=   124360.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      31451 E=     -376.3272754283 steps=  731 RMS= 0.98048E-03 Markov E=    -390.2761871     t=   124363.2
Qu      31452 E=     -391.3050118494 steps=  360 RMS= 0.94991E-03 Markov E=    -390.2761871     t=   124364.2
Qu      31453 E=     -379.8975940609 steps=  837 RMS= 0.72487E-03 Markov E=    -391.3050118     t=   124367.7
Qu      31454 E=     -393.4349094310 steps=  381 RMS= 0.94196E-03 Markov E=    -391.3050118     t=   124368.7
Qu      31455 E=     -385.5919763082 steps=  645 RMS= 0.71500E-03 Markov E=    -393.4349094     t=   124371.2
Qu      31456 E=     -383.6781189468 steps=  589 RMS= 0.93149E-03 Markov E=    -393.4349094     t=   124373.3
Qu      31457 E=     -393.4205820882 steps=  364 RMS= 0.96721E-03 Markov E=    -393.4349094     t=   124374.3
Qu      31458 E=     -386.5937221334 steps=  713 RMS= 0.59641E-03 Markov E=    -393.4205821     t=   124377.1
Qu      31459 E=     -383.0501015787 steps=  910 RMS= 0.96234E-03 Markov E=    -393.4205821     t=   124380.8
Qu      31460 E=     -375.1182775776 steps=  822 RMS= 0.93637E-03 Markov E=    -393.4205821     t=   124384.3
Qu      31461 E=     -394.6766778758 steps=  498 RMS= 0.95014E-03 Markov E=    -393.4205821     t=   124386.0
Qu      31462 E=     -393.4205663771 steps=  410 RMS= 0.80587E-03 Markov E=    -394.6766779     t=   124387.2
Qu      31463 E=     -387.6616526514 steps=  911 RMS= 0.97794E-03 Markov E=    -393.4205664     t=   124391.1
Qu      31464 E=     -391.4381338020 steps=  577 RMS= 0.94008E-03 Markov E=    -393.4205664     t=   124393.1
Qu      31465 E=     -393.4205640310 steps=  475 RMS= 0.75626E-03 Markov E=    -393.4205664     t=   124394.6
Qu      31466 E=     -381.1709674939 steps=  711 RMS= 0.80531E-03 Markov E=    -393.4205640     t=   124397.3
Qu      31467 E=     -388.1034160109 steps=  862 RMS= 0.71939E-03 Markov E=    -393.4205640     t=   124400.8
Qu      31468 E=     -381.1426813625 steps=  703 RMS= 0.69185E-03 Markov E=    -388.1034160     t=   124403.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31469  did not converge
Qu      31469 E=   390540.9875126402 steps= 6546 RMS= 0.10471E-01 Markov E=    -388.1034160     t=   124438.8
Qu      31470 E=     -387.9963720381 steps=  781 RMS= 0.72432E-03 Markov E=    -388.1034160     t=   124441.9
Qu      31471 E=     -384.4391735947 steps=  576 RMS= 0.92511E-03 Markov E=    -387.9963720     t=   124444.0
Qu      31472 E=     -389.5428013192 steps=  732 RMS= 0.97342E-03 Markov E=    -387.9963720     t=   124447.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31473  did not converge
Qu      31473 E=   405316.8774444680 steps= 8226 RMS= 0.49883E-02 Markov E=    -389.5428013     t=   124492.5
Qu      31474 E=     -375.1037081702 steps=  592 RMS= 0.88313E-03 Markov E=    -389.5428013     t=   124494.7
Qu      31475 E=     -388.5436870726 steps=  517 RMS= 0.99440E-03 Markov E=    -389.5428013     t=   124496.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31476  did not converge
Qu      31476 E=     -397.2039811016 steps=  986 RMS= 0.23092E-01 Markov E=    -389.5428013     t=   124501.3
Qu      31477 E=     -397.2036818028 steps=  437 RMS= 0.91559E-03 Markov E=    -397.2039811     t=   124502.7
Qu      31478 E=     -386.8135362830 steps=  695 RMS= 0.97951E-03 Markov E=    -397.2036818     t=   124505.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31479  did not converge
Qu      31479 E=   555586.4602034352 steps= 5013 RMS= 0.57898E-02 Markov E=    -397.2036818     t=   124529.6
Qu      31480 E=     -393.5210716939 steps=  777 RMS= 0.91363E-03 Markov E=    -397.2036818     t=   124532.3
Qu      31481 E=     -397.2043349246 steps=  412 RMS= 0.97076E-03 Markov E=    -397.2036818     t=   124533.4
Qu      31482 E=     2797.6688626895 steps=  799 RMS= 0.81635E-03 Markov E=    -397.2043349     t=   124536.1
Qu      31483 E=     -386.4198428713 steps=  905 RMS= 0.78642E-03 Markov E=    -397.2043349     t=   124539.4
Qu      31484 E=     -386.1143404075 steps=  562 RMS= 0.95652E-03 Markov E=    -397.2043349     t=   124541.1
Qu      31485 E=     -388.2887037873 steps=  561 RMS= 0.87862E-03 Markov E=    -397.2043349     t=   124542.8
Qu      31486 E=     -382.9184658380 steps=  661 RMS= 0.85582E-03 Markov E=    -397.2043349     t=   124544.9
Qu      31487 E=     -389.0534334190 steps= 1213 RMS= 0.94539E-03 Markov E=    -397.2043349     t=   124549.5
Qu      31488 E=     -379.0063182120 steps= 1083 RMS= 0.73282E-03 Markov E=    -397.2043349     t=   124553.1
Qu      31489 E=     -397.2036603593 steps=  412 RMS= 0.80848E-03 Markov E=    -397.2043349     t=   124554.2
Qu      31490 E=     -387.6589339123 steps=  998 RMS= 0.99138E-03 Markov E=    -397.2036604     t=   124557.9
Qu      31491 E=     -373.3518446400 steps=  690 RMS= 0.53239E-03 Markov E=    -397.2036604     t=   124560.2
Qu      31492 E=     -381.5683572770 steps=  790 RMS= 0.93004E-03 Markov E=    -397.2036604     t=   124562.9
Qu      31493 E=     -383.5604238540 steps=  487 RMS= 0.71280E-03 Markov E=    -397.2036604     t=   124564.3
Qu      31494 E=     -390.3913920867 steps=  852 RMS= 0.78466E-03 Markov E=    -397.2036604     t=   124567.3
Qu      31495 E=     -373.1820431160 steps=  872 RMS= 0.70581E-03 Markov E=    -397.2036604     t=   124570.3
Qu      31496 E=     -397.2036825140 steps=  628 RMS= 0.79529E-03 Markov E=    -397.2036604     t=   124572.4
Qu      31497 E=     -388.4580109873 steps=  819 RMS= 0.99066E-03 Markov E=    -397.2036825     t=   124575.2
Qu      31498 E=     -397.2036479530 steps=  820 RMS= 0.77209E-03 Markov E=    -397.2036825     t=   124578.2
Qu      31499 E=     -397.2036808624 steps=  376 RMS= 0.69524E-03 Markov E=    -397.2036480     t=   124579.2
Qu      31500 E=     -383.8445198315 steps=  942 RMS= 0.95367E-03 Markov E=    -397.2036809     t=   124582.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      31501 E=     -392.5834393333 steps=  763 RMS= 0.76118E-03 Markov E=    -397.2036809     t=   124585.3
Qu      31502 E=     -379.5647476098 steps=  519 RMS= 0.93493E-03 Markov E=    -397.2036809     t=   124586.8
Qu      31503 E=     -397.2035871562 steps=  321 RMS= 0.99762E-03 Markov E=    -397.2036809     t=   124587.6
Qu      31504 E=     -379.4945855792 steps=  817 RMS= 0.96024E-03 Markov E=    -397.2035872     t=   124590.4
Qu      31505 E=     -381.3814173038 steps= 1311 RMS= 0.89261E-03 Markov E=    -397.2035872     t=   124595.1
WARNING - Quench   31506  did not converge
Qu      31506 E=  1034287.2696863510 steps=10000 RMS= 0.86425     Markov E=    -397.2035872     t=   124639.9
Qu      31507 E=     -392.5290685362 steps=  744 RMS= 0.91476E-03 Markov E=    -397.2035872     t=   124642.6
Qu      31508 E=     -397.2036644821 steps=  742 RMS= 0.73140E-03 Markov E=    -397.2035872     t=   124645.2
Qu      31509 E=     -392.8643073929 steps=  676 RMS= 0.97524E-03 Markov E=    -397.2036645     t=   124647.5
Qu      31510 E=     -385.9281019263 steps=  746 RMS= 0.61925E-03 Markov E=    -397.2036645     t=   124650.0
Qu      31511 E=     -387.6779597556 steps=  767 RMS= 0.77566E-03 Markov E=    -397.2036645     t=   124652.7
Qu      31512 E=     -397.2076245222 steps=  826 RMS= 0.52418E-03 Markov E=    -397.2036645     t=   124655.6
Qu      31513 E=     -397.2036886089 steps=  443 RMS= 0.90655E-03 Markov E=    -397.2076245     t=   124656.9
Qu      31514 E=     -388.0495894050 steps=  928 RMS= 0.85793E-03 Markov E=    -397.2036886     t=   124660.2
Qu      31515 E=     -394.8658826811 steps=  371 RMS= 0.91704E-03 Markov E=    -397.2036886     t=   124661.2
Qu      31516 E=     -387.2493296867 steps=  529 RMS= 0.78334E-03 Markov E=    -397.2036886     t=   124662.8
Qu      31517 E=     -391.2004230231 steps=  842 RMS= 0.97661E-03 Markov E=    -397.2036886     t=   124665.8
Qu      31518 E=     -371.2461403663 steps= 1221 RMS= 0.97436E-03 Markov E=    -397.2036886     t=   124670.2
Qu      31519 E=     -395.7390628393 steps=  406 RMS= 0.96561E-03 Markov E=    -397.2036886     t=   124671.3
Qu      31520 E=     -395.4471897304 steps=  511 RMS= 0.96633E-03 Markov E=    -395.7390628     t=   124672.9
Qu      31521 E=     -387.4942567418 steps=  484 RMS= 0.99825E-03 Markov E=    -395.4471897     t=   124674.3
Qu      31522 E=     -395.4472039492 steps=  535 RMS= 0.91060E-03 Markov E=    -395.4471897     t=   124675.9
Qu      31523 E=     -395.4479521744 steps=  731 RMS= 0.91419E-03 Markov E=    -395.4472039     t=   124678.3
Qu      31524 E=     -378.4333184372 steps=  599 RMS= 0.95681E-03 Markov E=    -395.4479522     t=   124680.1
Qu      31525 E=     -395.4471828598 steps=  467 RMS= 0.95640E-03 Markov E=    -395.4479522     t=   124681.5
Qu      31526 E=     -393.9772992028 steps=  512 RMS= 0.84079E-03 Markov E=    -395.4471829     t=   124683.0
Qu      31527 E=     2971.7123159798 steps=  918 RMS= 0.69728E-03 Markov E=    -395.4471829     t=   124686.2
Qu      31528 E=     -393.1918250713 steps=  880 RMS= 0.90326E-03 Markov E=    -395.4471829     t=   124689.5
Qu      31529 E=     -395.4472052713 steps=  424 RMS= 0.97841E-03 Markov E=    -395.4471829     t=   124690.6
Qu      31530 E=     -380.2379087316 steps=  844 RMS= 0.98973E-03 Markov E=    -395.4472053     t=   124693.5
Qu      31531 E=     -392.5369029635 steps=  725 RMS= 0.82987E-03 Markov E=    -395.4472053     t=   124695.9
Qu      31532 E=     -389.9468593258 steps=  796 RMS= 0.93071E-03 Markov E=    -395.4472053     t=   124698.7
Qu      31533 E=     -391.7499448887 steps=  718 RMS= 0.86419E-03 Markov E=    -395.4472053     t=   124701.2
Qu      31534 E=     -380.1964544625 steps=  627 RMS= 0.91060E-03 Markov E=    -395.4472053     t=   124703.2
Qu      31535 E=     -395.4471922131 steps=  368 RMS= 0.90636E-03 Markov E=    -395.4472053     t=   124704.2
Qu      31536 E=     -383.8167140661 steps=  885 RMS= 0.93032E-03 Markov E=    -395.4471922     t=   124707.2
Qu      31537 E=     -379.4081364487 steps=  865 RMS= 0.90584E-03 Markov E=    -395.4471922     t=   124710.0
Qu      31538 E=     -395.4471786478 steps=  389 RMS= 0.96450E-03 Markov E=    -395.4471922     t=   124711.1
Qu      31539 E=     -383.7551162042 steps=  970 RMS= 0.94511E-03 Markov E=    -395.4471786     t=   124714.5
Qu      31540 E=     -377.9723153643 steps=  966 RMS= 0.78496E-03 Markov E=    -395.4471786     t=   124717.9
Qu      31541 E=     -395.4471750431 steps=  746 RMS= 0.58438E-03 Markov E=    -395.4471786     t=   124720.6
Qu      31542 E=     -395.4471575341 steps=  488 RMS= 0.98024E-03 Markov E=    -395.4471750     t=   124722.0
Qu      31543 E=     -395.4471640618 steps=  850 RMS= 0.71584E-03 Markov E=    -395.4471575     t=   124725.0
Qu      31544 E=     -381.7627413407 steps=  497 RMS= 0.81611E-03 Markov E=    -395.4471641     t=   124726.5
Qu      31545 E=     -384.0812176727 steps=  710 RMS= 0.92416E-03 Markov E=    -395.4471641     t=   124728.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31546  did not converge
Qu      31546 E=     -377.7799269025 steps=  996 RMS= 0.11196E-02 Markov E=    -395.4471641     t=   124732.2
Qu      31547 E=     -395.4525230817 steps=  699 RMS= 0.98278E-03 Markov E=    -395.4471641     t=   124734.6
Qu      31548 E=     -392.9914389489 steps=  864 RMS= 0.88755E-03 Markov E=    -395.4525231     t=   124737.5
Qu      31549 E=     -391.4497340176 steps=  709 RMS= 0.54809E-03 Markov E=    -395.4525231     t=   124739.9
Qu      31550 E=     -391.7490126738 steps=  697 RMS= 0.80685E-03 Markov E=    -395.4525231     t=   124742.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      31551 E=     -380.6491140433 steps=  798 RMS= 0.72074E-03 Markov E=    -395.4525231     t=   124744.8
Qu      31552 E=     -394.7508859929 steps=  743 RMS= 0.78689E-03 Markov E=    -395.4525231     t=   124747.3
Qu      31553 E=     -394.7346609330 steps=  715 RMS= 0.91076E-03 Markov E=    -394.7508860     t=   124749.7
Qu      31554 E=     -394.7507486008 steps=  701 RMS= 0.71956E-03 Markov E=    -394.7346609     t=   124752.0
Qu      31555 E=     -385.9080129137 steps=  680 RMS= 0.96528E-03 Markov E=    -394.7507486     t=   124754.2
Qu      31556 E=     -394.7516341667 steps=  802 RMS= 0.93519E-03 Markov E=    -394.7507486     t=   124756.9
Qu      31557 E=     -395.1636663582 steps=  629 RMS= 0.90707E-03 Markov E=    -394.7516342     t=   124758.9
WARNING - Quench   31558  did not converge
Qu      31558 E=  2006471.5471325160 steps=10000 RMS= 0.69264     Markov E=    -395.1636664     t=   124802.4
Qu      31559 E=     -389.9480067336 steps=  700 RMS= 0.83692E-03 Markov E=    -395.1636664     t=   124804.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31560  did not converge
Qu      31560 E=     -385.0223653363 steps=  998 RMS= 0.30411E-02 Markov E=    -395.1636664     t=   124808.3
Qu      31561 E=     -395.1636746581 steps=  635 RMS= 0.92478E-03 Markov E=    -395.1636664     t=   124810.4
Qu      31562 E=     -388.0929300820 steps=  533 RMS= 0.96838E-03 Markov E=    -395.1636747     t=   124812.0
Qu      31563 E=     -394.7508717159 steps=  597 RMS= 0.96309E-03 Markov E=    -395.1636747     t=   124813.9
Qu      31564 E=     -394.7508752614 steps=  435 RMS= 0.89835E-03 Markov E=    -394.7508717     t=   124815.1
Qu      31565 E=     -383.2486088884 steps=  767 RMS= 0.98960E-03 Markov E=    -394.7508753     t=   124817.7
Qu      31566 E=     -377.3693824319 steps=  815 RMS= 0.79762E-03 Markov E=    -394.7508753     t=   124820.4
Qu      31567 E=     -394.7508838829 steps=  634 RMS= 0.69714E-03 Markov E=    -394.7508753     t=   124822.5
Qu      31568 E=     -369.6589880748 steps=  755 RMS= 0.79070E-03 Markov E=    -394.7508839     t=   124824.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31569  did not converge
Qu      31569 E=     -369.9024421012 steps=  995 RMS= 0.14975E-01 Markov E=    -394.7508839     t=   124828.4
Qu      31570 E=     -394.7560791492 steps=  819 RMS= 0.93508E-03 Markov E=    -394.7508839     t=   124831.3
Qu      31571 E=     -394.7507540836 steps=  813 RMS= 0.93016E-03 Markov E=    -394.7560791     t=   124834.1
Qu      31572 E=     -387.0934442076 steps= 1006 RMS= 0.95721E-03 Markov E=    -394.7507541     t=   124837.8
Qu      31573 E=     -376.4539394316 steps=  992 RMS= 0.98323E-03 Markov E=    -394.7507541     t=   124841.1
Qu      31574 E=     -383.6058019805 steps=  823 RMS= 0.74326E-03 Markov E=    -394.7507541     t=   124843.9
Qu      31575 E=     -387.3554067735 steps=  876 RMS= 0.89645E-03 Markov E=    -394.7507541     t=   124846.9
Qu      31576 E=     -389.8454196485 steps=  701 RMS= 0.98241E-03 Markov E=    -394.7507541     t=   124849.3
Qu      31577 E=     -394.7510088852 steps=  749 RMS= 0.99740E-03 Markov E=    -394.7507541     t=   124851.8
Qu      31578 E=     -390.1267377721 steps=  586 RMS= 0.92388E-03 Markov E=    -394.7510089     t=   124853.7
Qu      31579 E=     -386.0499216746 steps=  855 RMS= 0.99980E-03 Markov E=    -394.7510089     t=   124856.6
Qu      31580 E=     -395.1636609924 steps=  480 RMS= 0.98039E-03 Markov E=    -394.7510089     t=   124858.0
Qu      31581 E=     -395.1636828192 steps=  784 RMS= 0.56481E-03 Markov E=    -395.1636610     t=   124860.7
Qu      31582 E=     -395.1636652112 steps=  454 RMS= 0.95135E-03 Markov E=    -395.1636828     t=   124862.0
Qu      31583 E=     -388.1896068604 steps=  826 RMS= 0.70361E-03 Markov E=    -395.1636652     t=   124864.8
Qu      31584 E=     -395.1218667847 steps=  708 RMS= 0.92196E-03 Markov E=    -395.1636652     t=   124867.2
WARNING - Quench   31585  did not converge
Qu      31585 E=   604837.0914865404 steps=10000 RMS=  3.9100     Markov E=    -395.1218668     t=   124911.4
WARNING - Quench   31586  did not converge
Qu      31586 E=   930714.0535935157 steps=10000 RMS=  1.5753     Markov E=    -395.1218668     t=   124954.1
Qu      31587 E=     -395.1320535817 steps=  626 RMS= 0.79235E-03 Markov E=    -395.1218668     t=   124956.1
Qu      31588 E=     -380.9683535256 steps=  981 RMS= 0.74662E-03 Markov E=    -395.1320536     t=   124959.5
Qu      31589 E=     -395.1636616977 steps=  477 RMS= 0.84516E-03 Markov E=    -395.1320536     t=   124960.9
Qu      31590 E=     -386.9734174490 steps=  792 RMS= 0.81877E-03 Markov E=    -395.1636617     t=   124963.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31591  did not converge
Qu      31591 E=     -377.0236355084 steps=  997 RMS= 0.44174E-01 Markov E=    -395.1636617     t=   124967.0
Qu      31592 E=     -391.4159665321 steps=  645 RMS= 0.70821E-03 Markov E=    -395.1636617     t=   124969.0
Qu      31593 E=     2977.8505953275 steps= 1048 RMS= 0.89171E-03 Markov E=    -395.1636617     t=   124972.8
Qu      31594 E=     -383.5703858747 steps=  602 RMS= 0.95281E-03 Markov E=    -395.1636617     t=   124974.7
Qu      31595 E=     3301.2228853660 steps=  804 RMS= 0.77931E-03 Markov E=    -395.1636617     t=   124977.4
Qu      31596 E=     -388.3348450221 steps=  674 RMS= 0.87137E-03 Markov E=    -395.1636617     t=   124979.6
WARNING - Quench   31597  did not converge
Qu      31597 E=   403337.7031007175 steps=10000 RMS=  1.0044     Markov E=    -395.1636617     t=   125024.0
Qu      31598 E=     -380.9668673649 steps=  599 RMS= 0.89262E-03 Markov E=    -395.1636617     t=   125025.8
Qu      31599 E=     -388.8158037030 steps=  924 RMS= 0.95163E-03 Markov E=    -395.1636617     t=   125029.1
Qu      31600 E=     -395.1636664155 steps=  475 RMS= 0.97527E-03 Markov E=    -395.1636617     t=   125030.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      31601 E=     -394.7507952248 steps=  559 RMS= 0.63352E-03 Markov E=    -395.1636664     t=   125032.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31602  did not converge
Qu      31602 E=     -382.4465194810 steps=  983 RMS= 0.38010E-01 Markov E=    -394.7507952     t=   125036.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31603  did not converge
Qu      31603 E=     2969.4652753673 steps=  994 RMS= 0.22766E-01 Markov E=    -394.7507952     t=   125039.8
Qu      31604 E=     -390.9993642403 steps=  580 RMS= 0.70563E-03 Markov E=    -394.7507952     t=   125041.6
Qu      31605 E=     -394.7507068168 steps=  750 RMS= 0.91951E-03 Markov E=    -394.7507952     t=   125044.2
Qu      31606 E=     -394.7508957681 steps=  638 RMS= 0.94637E-03 Markov E=    -394.7507068     t=   125046.2
Qu      31607 E=     -386.3146030292 steps=  901 RMS= 0.97927E-03 Markov E=    -394.7508958     t=   125049.4
Qu      31608 E=     -380.6933431462 steps=  647 RMS= 0.95059E-03 Markov E=    -394.7508958     t=   125051.4
Qu      31609 E=     -395.6150610086 steps=  498 RMS= 0.74281E-03 Markov E=    -394.7508958     t=   125052.9
WARNING - Quench   31610  did not converge
Qu      31610 E=   970417.5201180696 steps=10000 RMS= 0.28122     Markov E=    -395.6150610     t=   125097.2
Qu      31611 E=     -395.6169597626 steps=  810 RMS= 0.99570E-03 Markov E=    -395.6150610     t=   125100.1
Qu      31612 E=     -384.7588703351 steps= 1069 RMS= 0.73437E-03 Markov E=    -395.6169598     t=   125104.0
Qu      31613 E=     -395.7915736565 steps=  690 RMS= 0.88794E-03 Markov E=    -395.6169598     t=   125106.3
Qu      31614 E=     -395.7389801498 steps=  628 RMS= 0.72504E-03 Markov E=    -395.7915737     t=   125108.4
Qu      31615 E=     -389.3070640210 steps=  814 RMS= 0.50511E-03 Markov E=    -395.7389801     t=   125111.2
Qu      31616 E=     2778.0975947843 steps=  673 RMS= 0.86167E-03 Markov E=    -395.7389801     t=   125113.5
Qu      31617 E=     2108.3022317880 steps=  595 RMS= 0.99792E-03 Markov E=    -395.7389801     t=   125115.4
Qu      31618 E=     -386.1955701392 steps=  711 RMS= 0.87972E-03 Markov E=    -395.7389801     t=   125117.7
Qu      31619 E=     -395.7389721546 steps=  416 RMS= 0.97148E-03 Markov E=    -395.7389801     t=   125118.8
Qu      31620 E=     -383.3885371921 steps=  615 RMS= 0.97789E-03 Markov E=    -395.7389722     t=   125120.8
Qu      31621 E=     -397.8617559707 steps=  675 RMS= 0.98163E-03 Markov E=    -395.7389722     t=   125123.0
Qu      31622 E=     -391.8325774851 steps=  345 RMS= 0.83463E-03 Markov E=    -397.8617560     t=   125123.9
Qu      31623 E=     -391.6125152490 steps=  476 RMS= 0.94321E-03 Markov E=    -397.8617560     t=   125125.3
Qu      31624 E=     -373.7460139921 steps=  674 RMS= 0.98263E-03 Markov E=    -397.8617560     t=   125127.5
Qu      31625 E=     2982.0779324908 steps=  827 RMS= 0.73559E-03 Markov E=    -397.8617560     t=   125130.4
Qu      31626 E=     -384.4135422744 steps=  846 RMS= 0.88395E-03 Markov E=    -397.8617560     t=   125133.3
Qu      31627 E=     -398.1777538691 steps=  523 RMS= 0.87679E-03 Markov E=    -397.8617560     t=   125135.0
Qu      31628 E=     -380.8879794309 steps=  759 RMS= 0.96457E-03 Markov E=    -398.1777539     t=   125137.4
Qu      31629 E=     -393.1566230228 steps=  675 RMS= 0.97968E-03 Markov E=    -398.1777539     t=   125139.7
Qu      31630 E=     -389.8479449145 steps=  642 RMS= 0.94265E-03 Markov E=    -398.1777539     t=   125141.8
Qu      31631 E=     -398.1777463382 steps=  395 RMS= 0.73304E-03 Markov E=    -398.1777539     t=   125142.9
Qu      31632 E=     -398.1777353876 steps=  440 RMS= 0.88726E-03 Markov E=    -398.1777463     t=   125144.1
Qu      31633 E=     1653.1740525069 steps=  654 RMS= 0.69308E-03 Markov E=    -398.1777354     t=   125146.4
Qu      31634 E=     -398.1398065972 steps=  619 RMS= 0.93052E-03 Markov E=    -398.1777354     t=   125148.4
Qu      31635 E=     -379.5924137356 steps=  767 RMS= 0.75655E-03 Markov E=    -398.1398066     t=   125151.1
Qu      31636 E=     -398.1386700720 steps=  380 RMS= 0.89444E-03 Markov E=    -398.1398066     t=   125152.1
Qu      31637 E=     -387.1086106429 steps= 1100 RMS= 0.83191E-03 Markov E=    -398.1386701     t=   125156.2
Qu      31638 E=     -386.1377228309 steps=  810 RMS= 0.68218E-03 Markov E=    -398.1386701     t=   125159.1
Qu      31639 E=     -389.0362192194 steps=  795 RMS= 0.81139E-03 Markov E=    -398.1386701     t=   125161.9
Qu      31640 E=     -379.7742821339 steps=  747 RMS= 0.43955E-03 Markov E=    -398.1386701     t=   125164.4
Qu      31641 E=     -390.5872577939 steps=  685 RMS= 0.67184E-03 Markov E=    -398.1386701     t=   125166.7
Qu      31642 E=     -395.0890689363 steps=  731 RMS= 0.99730E-03 Markov E=    -398.1386701     t=   125169.2
Qu      31643 E=     -398.2007424952 steps=  418 RMS= 0.89272E-03 Markov E=    -398.1386701     t=   125170.3
Qu      31644 E=     -398.2265414851 steps=  632 RMS= 0.97420E-03 Markov E=    -398.2007425     t=   125172.4
Qu      31645 E=     -389.5743666512 steps=  877 RMS= 0.81357E-03 Markov E=    -398.2265415     t=   125175.4
Qu      31646 E=     -392.5801455202 steps=  458 RMS= 0.89643E-03 Markov E=    -398.2265415     t=   125176.8
WARNING - Quench   31647  did not converge
Qu      31647 E=  1555144.0169196580 steps=10000 RMS=  9.0198     Markov E=    -398.2265415     t=   125221.1
Qu      31648 E=     -392.5801479320 steps=  486 RMS= 0.93555E-03 Markov E=    -398.2265415     t=   125222.6
Qu      31649 E=     -398.1386737644 steps=  457 RMS= 0.73281E-03 Markov E=    -398.2265415     t=   125223.9
Qu      31650 E=     -389.6955136388 steps= 1108 RMS= 0.82180E-03 Markov E=    -398.1386738     t=   125227.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      31651 E=     -397.5288756711 steps=  700 RMS= 0.84651E-03 Markov E=    -398.1386738     t=   125230.4
Qu      31652 E=     -398.1386482209 steps=  346 RMS= 0.99263E-03 Markov E=    -398.1386738     t=   125231.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31653  did not converge
Qu      31653 E=     -373.3804867239 steps=  995 RMS= 0.57092E-01 Markov E=    -398.1386482     t=   125234.8
Qu      31654 E=     -398.1386569267 steps=  419 RMS= 0.95182E-03 Markov E=    -398.1386482     t=   125236.0
Qu      31655 E=     -388.2599046385 steps=  462 RMS= 0.91906E-03 Markov E=    -398.1386569     t=   125237.3
Qu      31656 E=     -386.8153390394 steps=  619 RMS= 0.97427E-03 Markov E=    -398.1386569     t=   125239.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31657  did not converge
Qu      31657 E=   427080.0088738883 steps= 8209 RMS= 0.27906E-02 Markov E=    -398.1386569     t=   125275.5
Qu      31658 E=     -394.3685026307 steps=  588 RMS= 0.91969E-03 Markov E=    -398.1386569     t=   125277.3
Qu      31659 E=     -389.6074767530 steps=  510 RMS= 0.75110E-03 Markov E=    -398.1386569     t=   125278.8
Qu      31660 E=     -395.4091675247 steps=  832 RMS= 0.64637E-03 Markov E=    -398.1386569     t=   125281.7
Qu      31661 E=     -389.4681418903 steps=  740 RMS= 0.92481E-03 Markov E=    -398.1386569     t=   125284.3
Qu      31662 E=     -386.2747492905 steps=  658 RMS= 0.98196E-03 Markov E=    -398.1386569     t=   125286.4
Qu      31663 E=     -382.9638647389 steps=  608 RMS= 0.72555E-03 Markov E=    -398.1386569     t=   125288.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31664  did not converge
Qu      31664 E=     -375.3985628563 steps=  995 RMS= 0.62627E-01 Markov E=    -398.1386569     t=   125291.7
Qu      31665 E=     -381.8683719131 steps=  714 RMS= 0.62255E-03 Markov E=    -398.1386569     t=   125294.0
Qu      31666 E=     -385.7737022419 steps=  614 RMS= 0.58807E-03 Markov E=    -398.1386569     t=   125296.0
Qu      31667 E=     -385.4649096948 steps=  864 RMS= 0.72306E-03 Markov E=    -398.1386569     t=   125299.0
Qu      31668 E=     -387.4530617319 steps=  568 RMS= 0.93977E-03 Markov E=    -398.1386569     t=   125300.8
Qu      31669 E=     -385.8795958673 steps=  646 RMS= 0.77984E-03 Markov E=    -398.1386569     t=   125302.9
Qu      31670 E=     -384.5644540048 steps=  604 RMS= 0.98165E-03 Markov E=    -398.1386569     t=   125304.9
Qu      31671 E=     -395.3735031585 steps=  839 RMS= 0.85156E-03 Markov E=    -398.1386569     t=   125307.8
WARNING - Quench   31672  did not converge
Qu      31672 E=   971691.4527368777 steps=10000 RMS= 0.21522     Markov E=    -398.1386569     t=   125350.9
Qu      31673 E=     -383.4540860579 steps=  898 RMS= 0.63920E-03 Markov E=    -398.1386569     t=   125354.2
Qu      31674 E=     -384.5606297508 steps=  808 RMS= 0.77322E-03 Markov E=    -398.1386569     t=   125357.0
Qu      31675 E=     -391.3845594358 steps=  965 RMS= 0.75880E-03 Markov E=    -398.1386569     t=   125360.5
Qu      31676 E=     -398.1386776660 steps=  442 RMS= 0.91429E-03 Markov E=    -398.1386569     t=   125361.8
Qu      31677 E=     -398.1386621586 steps=  398 RMS= 0.88157E-03 Markov E=    -398.1386777     t=   125362.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31678  did not converge
Qu      31678 E=   416460.6729091397 steps= 6655 RMS= 0.20949E-02 Markov E=    -398.1386622     t=   125392.6
Qu      31679 E=     -398.1386505835 steps=  398 RMS= 0.98438E-03 Markov E=    -398.1386622     t=   125393.7
Qu      31680 E=     3321.3054846515 steps=  699 RMS= 0.99272E-03 Markov E=    -398.1386506     t=   125396.0
Qu      31681 E=     -398.1386786477 steps=  361 RMS= 0.76465E-03 Markov E=    -398.1386506     t=   125396.9
Qu      31682 E=     -390.1392847119 steps=  742 RMS= 0.59086E-03 Markov E=    -398.1386786     t=   125399.5
Qu      31683 E=     3276.6839724442 steps=  798 RMS= 0.93007E-03 Markov E=    -398.1386786     t=   125402.3
WARNING - Quench   31684  did not converge
Qu      31684 E=  1484064.1033534930 steps=10000 RMS=  4.4972     Markov E=    -398.1386786     t=   125446.6
Qu      31685 E=     -398.1386719290 steps=  451 RMS= 0.87040E-03 Markov E=    -398.1386786     t=   125447.9
Qu      31686 E=     -391.3481630800 steps=  818 RMS= 0.81716E-03 Markov E=    -398.1386719     t=   125450.7
Qu      31687 E=     -392.8261540947 steps=  400 RMS= 0.85247E-03 Markov E=    -398.1386719     t=   125451.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31688  did not converge
Qu      31688 E=  1964805.2635742790 steps=  290 RMS=  8794.6     Markov E=    -398.1386719     t=   125453.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   9 in SEG  1 has failed the amide bond check with angle91.036 IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      31689 E=     -381.2231605263 steps=  697 RMS= 0.83833E-03 Markov E=    -398.1386719     t=   125455.8
Qu      31690 E=   147518.1712075843 steps= 4865 RMS= 0.83910E-03 Markov E=    -398.1386719     t=   125477.1
Qu      31691 E=     -374.8141290673 steps=  906 RMS= 0.57793E-03 Markov E=    -398.1386719     t=   125480.2
Qu      31692 E=     2094.5938486837 steps=  505 RMS= 0.99234E-03 Markov E=    -398.1386719     t=   125481.8
Qu      31693 E=     -398.0480230591 steps=  648 RMS= 0.94368E-03 Markov E=    -398.1386719     t=   125483.9
Qu      31694 E=     -396.8218936390 steps=  646 RMS= 0.99231E-03 Markov E=    -398.0480231     t=   125486.0
Qu      31695 E=     -389.8569513755 steps=  725 RMS= 0.80296E-03 Markov E=    -398.0480231     t=   125488.5
Qu      31696 E=     -391.2794362543 steps=  908 RMS= 0.92940E-03 Markov E=    -398.0480231     t=   125491.8
Qu      31697 E=     -389.0606351573 steps=  644 RMS= 0.93127E-03 Markov E=    -398.0480231     t=   125493.9
Qu      31698 E=     -389.4442534986 steps=  798 RMS= 0.77122E-03 Markov E=    -398.0480231     t=   125496.6
Qu      31699 E=     1203.5519696287 steps= 1050 RMS= 0.65897E-03 Markov E=    -398.0480231     t=   125500.4
Qu      31700 E=     -388.6663228796 steps=  785 RMS= 0.78765E-03 Markov E=    -398.0480231     t=   125503.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      31701 E=     2974.9657017558 steps=  875 RMS= 0.94184E-03 Markov E=    -398.0480231     t=   125506.3
Qu      31702 E=     -393.5765977886 steps=  643 RMS= 0.93834E-03 Markov E=    -398.0480231     t=   125508.4
Qu      31703 E=     -396.1656220901 steps=  648 RMS= 0.89101E-03 Markov E=    -398.0480231     t=   125510.5
Qu      31704 E=     -382.5735245887 steps=  690 RMS= 0.98919E-03 Markov E=    -398.0480231     t=   125512.8
Qu      31705 E=     -398.0675201472 steps=  348 RMS= 0.90889E-03 Markov E=    -398.0480231     t=   125513.7
Qu      31706 E=     -390.1443240576 steps=  563 RMS= 0.97308E-03 Markov E=    -398.0675201     t=   125515.4
Qu      31707 E=     -393.1020972022 steps=  680 RMS= 0.99834E-03 Markov E=    -398.0675201     t=   125517.7
Qu      31708 E=     -391.0882942793 steps=  933 RMS= 0.66307E-03 Markov E=    -398.0675201     t=   125521.0
Qu      31709 E=     -384.2258231020 steps=  926 RMS= 0.99916E-03 Markov E=    -398.0675201     t=   125524.2
Qu      31710 E=     -384.4313969046 steps=  476 RMS= 0.98685E-03 Markov E=    -398.0675201     t=   125525.6
Qu      31711 E=     -388.3133519460 steps=  777 RMS= 0.91217E-03 Markov E=    -398.0675201     t=   125528.4
Qu      31712 E=     -395.4904962067 steps=  518 RMS= 0.98345E-03 Markov E=    -398.0675201     t=   125530.0
Qu      31713 E=     -397.3193521899 steps=  678 RMS= 0.80716E-03 Markov E=    -398.0675201     t=   125532.3
Qu      31714 E=     -372.6309672793 steps= 1011 RMS= 0.86082E-03 Markov E=    -398.0675201     t=   125535.8
WARNING - Quench   31715  did not converge
Qu      31715 E=  1006074.2902378090 steps=10000 RMS=  1.9502     Markov E=    -398.0675201     t=   125578.7
Qu      31716 E=     -376.9255888357 steps=  850 RMS= 0.83639E-03 Markov E=    -398.0675201     t=   125581.5
Qu      31717 E=     -395.2829450526 steps=  637 RMS= 0.95774E-03 Markov E=    -398.0675201     t=   125583.6
Qu      31718 E=     -398.7513585794 steps=  458 RMS= 0.82682E-03 Markov E=    -398.0675201     t=   125584.9
Qu      31719 E=     -373.2700977129 steps=  661 RMS= 0.95214E-03 Markov E=    -398.7513586     t=   125587.0
Qu      31720 E=     -383.7607015184 steps=  889 RMS= 0.49248E-03 Markov E=    -398.7513586     t=   125590.1
Qu      31721 E=     -398.9314318198 steps=  512 RMS= 0.92215E-03 Markov E=    -398.7513586     t=   125591.7
Qu      31722 E=     -394.2028645193 steps=  690 RMS= 0.83594E-03 Markov E=    -398.9314318     t=   125594.0
Qu      31723 E=     -395.6535168290 steps=  544 RMS= 0.94173E-03 Markov E=    -398.9314318     t=   125595.7
Qu      31724 E=     -390.9904078860 steps=  624 RMS= 0.75902E-03 Markov E=    -398.9314318     t=   125597.7
Qu      31725 E=     -395.5697739174 steps=  823 RMS= 0.99526E-03 Markov E=    -398.9314318     t=   125600.6
Qu      31726 E=     -387.4292918988 steps=  992 RMS= 0.89571E-03 Markov E=    -398.9314318     t=   125604.1
WARNING - Quench   31727  did not converge
Qu      31727 E=  4833473.0500835390 steps=10000 RMS=  29.659     Markov E=    -398.9314318     t=   125649.7
Qu      31728 E=     -388.2834447458 steps= 1230 RMS= 0.67769E-03 Markov E=    -398.9314318     t=   125654.3
Qu      31729 E=     -385.1860929989 steps=  829 RMS= 0.97690E-03 Markov E=    -398.9314318     t=   125657.2
Qu      31730 E=     -391.0038361387 steps=  563 RMS= 0.90972E-03 Markov E=    -398.9314318     t=   125658.9
Qu      31731 E=     -392.0069812409 steps=  620 RMS= 0.67356E-03 Markov E=    -398.9314318     t=   125660.9
Qu      31732 E=     -398.9314215014 steps=  489 RMS= 0.99232E-03 Markov E=    -398.9314318     t=   125662.4
Qu      31733 E=     -398.9314256081 steps=  416 RMS= 0.89682E-03 Markov E=    -398.9314215     t=   125663.6
Qu      31734 E=     -393.2570954929 steps=  596 RMS= 0.98597E-03 Markov E=    -398.9314256     t=   125665.5
Qu      31735 E=     -396.2114635152 steps=  771 RMS= 0.77690E-03 Markov E=    -398.9314256     t=   125668.2
Qu      31736 E=     -396.9908271226 steps=  518 RMS= 0.94573E-03 Markov E=    -396.2114635     t=   125669.8
Qu      31737 E=     -390.5852478188 steps=  502 RMS= 0.99524E-03 Markov E=    -396.9908271     t=   125671.3
Qu      31738 E=     -396.5210409663 steps=  749 RMS= 0.99457E-03 Markov E=    -396.9908271     t=   125673.9
Qu      31739 E=     -384.2617633915 steps=  649 RMS= 0.99558E-03 Markov E=    -396.5210410     t=   125676.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31740  did not converge
Qu      31740 E=   148178.8059072448 steps=  286 RMS=  91.754     Markov E=    -396.5210410     t=   125677.5
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      31741 E=     2981.4249546755 steps=  644 RMS= 0.86203E-03 Markov E=    -396.5210410     t=   125679.6
Qu      31742 E=     -387.4736094982 steps=  531 RMS= 0.95647E-03 Markov E=    -396.5210410     t=   125681.1
Qu      31743 E=     -393.0433221096 steps=  644 RMS= 0.87248E-03 Markov E=    -396.5210410     t=   125683.3
Qu      31744 E=     -387.5487739390 steps=  702 RMS= 0.89165E-03 Markov E=    -396.5210410     t=   125685.6
Qu      31745 E=     -398.3885876635 steps=  827 RMS= 0.94348E-03 Markov E=    -396.5210410     t=   125688.5
Qu      31746 E=     -398.3886034378 steps=  539 RMS= 0.63480E-03 Markov E=    -398.3885877     t=   125690.2
Qu      31747 E=     -398.3910919172 steps=  500 RMS= 0.92639E-03 Markov E=    -398.3886034     t=   125691.7
Qu      31748 E=     -398.3886139733 steps=  404 RMS= 0.94988E-03 Markov E=    -398.3910919     t=   125692.8
Qu      31749 E=     -396.1856646530 steps=  772 RMS= 0.99786E-03 Markov E=    -398.3886140     t=   125695.5
Qu      31750 E=     -391.7110115517 steps=  650 RMS= 0.65701E-03 Markov E=    -398.3886140     t=   125697.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31751  did not converge
Qu      31751 E=     -395.9362421392 steps=  991 RMS= 0.16339E-01 Markov E=    -398.3886140     t=   125701.4
Qu      31752 E=     -389.0946930989 steps=  867 RMS= 0.86814E-03 Markov E=    -398.3886140     t=   125704.5
Qu      31753 E=     -396.5765872112 steps=  567 RMS= 0.77300E-03 Markov E=    -398.3886140     t=   125706.3
Qu      31754 E=     -398.9105237372 steps=  435 RMS= 0.87081E-03 Markov E=    -398.3886140     t=   125707.5
Qu      31755 E=     -398.3022037014 steps=  446 RMS= 0.99891E-03 Markov E=    -398.9105237     t=   125708.8
Qu      31756 E=     -392.9959368137 steps=  837 RMS= 0.91301E-03 Markov E=    -398.3022037     t=   125711.8
Qu      31757 E=     -398.3022403599 steps=  458 RMS= 0.64201E-03 Markov E=    -398.3022037     t=   125713.1
Qu      31758 E=     -394.3752141003 steps=  844 RMS= 0.96105E-03 Markov E=    -398.3022404     t=   125716.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31759  did not converge
Qu      31759 E=   600046.1902320437 steps= 8944 RMS= 0.18339E-02 Markov E=    -398.3022404     t=   125757.2
Qu      31760 E=     -398.3022363103 steps=  513 RMS= 0.98853E-03 Markov E=    -398.3022404     t=   125758.8
Qu      31761 E=     -391.1946320998 steps=  631 RMS= 0.77536E-03 Markov E=    -398.3022363     t=   125760.9
Qu      31762 E=     -389.4081474879 steps=  519 RMS= 0.91976E-03 Markov E=    -398.3022363     t=   125762.5
Qu      31763 E=     -392.9213282489 steps=  445 RMS= 0.88840E-03 Markov E=    -398.3022363     t=   125763.8
Qu      31764 E=     -398.3022018144 steps=  420 RMS= 0.93251E-03 Markov E=    -398.3022363     t=   125764.9
Qu      31765 E=     -398.1759026485 steps=  642 RMS= 0.82597E-03 Markov E=    -398.3022018     t=   125767.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31766  did not converge
Qu      31766 E=     -390.1660790861 steps=  995 RMS= 0.11523E-01 Markov E=    -398.1759026     t=   125770.8
Qu      31767 E=     -384.3218736765 steps=  574 RMS= 0.84271E-03 Markov E=    -398.1759026     t=   125772.6
Qu      31768 E=     -398.3112386833 steps=  371 RMS= 0.83377E-03 Markov E=    -398.1759026     t=   125773.6
Qu      31769 E=     2971.0342901605 steps=  751 RMS= 0.79424E-03 Markov E=    -398.3112387     t=   125776.2
Qu      31770 E=     -378.8786282811 steps=  525 RMS= 0.91990E-03 Markov E=    -398.3112387     t=   125777.8
Qu      31771 E=     -395.7915505758 steps=  688 RMS= 0.84876E-03 Markov E=    -398.3112387     t=   125780.1
Qu      31772 E=     -392.5617750085 steps=  488 RMS= 0.95407E-03 Markov E=    -398.3112387     t=   125781.5
Qu      31773 E=     -396.1357431206 steps=  660 RMS= 0.84386E-03 Markov E=    -398.3112387     t=   125783.8
Qu      31774 E=     -393.8113070091 steps=  610 RMS= 0.89541E-03 Markov E=    -396.1357431     t=   125785.8
Qu      31775 E=     -396.1357661438 steps=  820 RMS= 0.82474E-03 Markov E=    -396.1357431     t=   125788.7
Qu      31776 E=     -398.1313258273 steps=  493 RMS= 0.89026E-03 Markov E=    -396.1357661     t=   125790.2
Qu      31777 E=     -399.0875921629 steps=  436 RMS= 0.60303E-03 Markov E=    -398.1313258     t=   125791.4
Qu      31778 E=     -397.2481523865 steps=  340 RMS= 0.70702E-03 Markov E=    -399.0875922     t=   125792.3
Qu      31779 E=     -391.4623457056 steps=  413 RMS= 0.75748E-03 Markov E=    -397.2481524     t=   125793.5
Qu      31780 E=     -385.6961436016 steps=  729 RMS= 0.79873E-03 Markov E=    -397.2481524     t=   125795.9
Qu      31781 E=     -386.2742581930 steps=  895 RMS= 0.82115E-03 Markov E=    -397.2481524     t=   125799.1
Qu      31782 E=     -388.8631349651 steps=  666 RMS= 0.92913E-03 Markov E=    -397.2481524     t=   125801.3
Qu      31783 E=     -399.4565567923 steps=  495 RMS= 0.98262E-03 Markov E=    -397.2481524     t=   125802.8
Qu      31784 E=     -388.8760152199 steps=  679 RMS= 0.73908E-03 Markov E=    -399.4565568     t=   125805.0
Qu      31785 E=     -378.9079016255 steps=  701 RMS= 0.90893E-03 Markov E=    -399.4565568     t=   125807.3
Qu      31786 E=     -391.5830944236 steps=  729 RMS= 0.82004E-03 Markov E=    -399.4565568     t=   125809.8
Qu      31787 E=     -395.1460445991 steps=  786 RMS= 0.79515E-03 Markov E=    -399.4565568     t=   125812.5
Qu      31788 E=     -394.3488006044 steps=  529 RMS= 0.99071E-03 Markov E=    -395.1460446     t=   125814.1
Qu      31789 E=     -376.6183666128 steps=  892 RMS= 0.89866E-03 Markov E=    -394.3488006     t=   125817.1
Qu      31790 E=     -390.2045546848 steps=  778 RMS= 0.59367E-03 Markov E=    -394.3488006     t=   125819.7
Qu      31791 E=     -387.9256108282 steps=  885 RMS= 0.69963E-03 Markov E=    -394.3488006     t=   125822.8
Qu      31792 E=     -394.3487355269 steps=  479 RMS= 0.86101E-03 Markov E=    -394.3488006     t=   125824.1
Qu      31793 E=     -388.0043816768 steps=  458 RMS= 0.94114E-03 Markov E=    -394.3487355     t=   125825.3
Qu      31794 E=     -371.0292418500 steps=  776 RMS= 0.93017E-03 Markov E=    -394.3487355     t=   125827.8
Qu      31795 E=     -380.4709548264 steps= 1074 RMS= 0.88278E-03 Markov E=    -394.3487355     t=   125831.5
Qu      31796 E=     -394.3487755526 steps=  461 RMS= 0.78292E-03 Markov E=    -394.3487355     t=   125832.7
Qu      31797 E=     -388.9798300528 steps=  835 RMS= 0.88654E-03 Markov E=    -394.3487756     t=   125835.5
Qu      31798 E=     -392.8449039246 steps=  717 RMS= 0.73260E-03 Markov E=    -394.3487756     t=   125837.9
Qu      31799 E=     -394.3487682584 steps=  430 RMS= 0.99698E-03 Markov E=    -394.3487756     t=   125839.0
Qu      31800 E=     -380.9069936132 steps=  877 RMS= 0.95880E-03 Markov E=    -394.3487683     t=   125841.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      31801 E=     -380.7479715314 steps=  780 RMS= 0.97994E-03 Markov E=    -394.3487683     t=   125844.3
Qu      31802 E=     -376.7305731933 steps=  766 RMS= 0.97154E-03 Markov E=    -394.3487683     t=   125846.8
Qu      31803 E=     -379.7746418828 steps=  607 RMS= 0.72903E-03 Markov E=    -394.3487683     t=   125848.7
Qu      31804 E=     -380.0915617880 steps=  613 RMS= 0.94131E-03 Markov E=    -394.3487683     t=   125850.4
Qu      31805 E=     -392.3124845112 steps=  793 RMS= 0.66293E-03 Markov E=    -394.3487683     t=   125853.1
Qu      31806 E=     -393.5005453144 steps=  697 RMS= 0.85139E-03 Markov E=    -394.3487683     t=   125855.4
Qu      31807 E=     -377.4784665071 steps=  718 RMS= 0.71733E-03 Markov E=    -394.3487683     t=   125857.7
Qu      31808 E=     -392.3636596033 steps=  641 RMS= 0.90548E-03 Markov E=    -394.3487683     t=   125859.7
Qu      31809 E=     -389.7987411829 steps=  903 RMS= 0.90703E-03 Markov E=    -392.3636596     t=   125862.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31810  did not converge
Qu      31810 E=   559155.2783141095 steps= 9074 RMS= 0.62181E-02 Markov E=    -392.3636596     t=   125902.6
Qu      31811 E=     -387.5751990132 steps=  926 RMS= 0.67693E-03 Markov E=    -392.3636596     t=   125905.7
Qu      31812 E=     -392.3635650944 steps=  545 RMS= 0.93690E-03 Markov E=    -392.3636596     t=   125907.3
Qu      31813 E=     -376.9593638074 steps=  737 RMS= 0.84231E-03 Markov E=    -392.3635651     t=   125909.7
Qu      31814 E=     -386.5334305051 steps=  669 RMS= 0.69407E-03 Markov E=    -392.3635651     t=   125911.9
Qu      31815 E=     -380.1707083400 steps=  579 RMS= 0.86056E-03 Markov E=    -392.3635651     t=   125913.6
Qu      31816 E=     -392.3636647440 steps=  703 RMS= 0.84952E-03 Markov E=    -392.3635651     t=   125916.0
Qu      31817 E=     -389.2571603190 steps=  923 RMS= 0.82995E-03 Markov E=    -392.3636647     t=   125919.1
Qu      31818 E=     -392.3636344312 steps=  410 RMS= 0.88623E-03 Markov E=    -392.3636647     t=   125920.2
Qu      31819 E=     -394.2234969243 steps=  524 RMS= 0.99442E-03 Markov E=    -392.3636344     t=   125921.8
Qu      31820 E=     3282.5756224021 steps=  945 RMS= 0.96407E-03 Markov E=    -394.2234969     t=   125925.0
Qu      31821 E=     -389.2932106895 steps=  806 RMS= 0.89948E-03 Markov E=    -394.2234969     t=   125927.6
Qu      31822 E=     -392.6429989571 steps=  572 RMS= 0.97329E-03 Markov E=    -394.2234969     t=   125929.4
Qu      31823 E=     -392.6428930628 steps=  467 RMS= 0.95068E-03 Markov E=    -392.6429990     t=   125930.7
Qu      31824 E=     -381.3014262633 steps=  697 RMS= 0.78448E-03 Markov E=    -392.6428931     t=   125932.9
Qu      31825 E=     -378.5075880860 steps=  718 RMS= 0.88799E-03 Markov E=    -392.6428931     t=   125935.3
Qu      31826 E=     -383.8576177917 steps=  674 RMS= 0.67233E-03 Markov E=    -392.6428931     t=   125937.4
Qu      31827 E=     -366.1830907719 steps=  872 RMS= 0.81116E-03 Markov E=    -392.6428931     t=   125940.3
Qu      31828 E=     -392.6972843339 steps=  925 RMS= 0.78011E-03 Markov E=    -392.6428931     t=   125943.7
Qu      31829 E=     -392.6429035506 steps=  348 RMS= 0.85008E-03 Markov E=    -392.6972843     t=   125944.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31830  did not converge
Qu      31830 E=   427079.4964561474 steps= 9031 RMS= 0.19188E-02 Markov E=    -392.6429036     t=   125982.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31831  did not converge
Qu      31831 E=     -387.1408074690 steps=  993 RMS= 0.47180E-01 Markov E=    -392.6429036     t=   125986.4
Qu      31832 E=     -392.6437557885 steps=  840 RMS= 0.98911E-03 Markov E=    -392.6429036     t=   125989.3
Qu      31833 E=     -385.7274273197 steps=  683 RMS= 0.94249E-03 Markov E=    -392.6437558     t=   125991.5
Qu      31834 E=     -388.6591631936 steps=  507 RMS= 0.78710E-03 Markov E=    -392.6437558     t=   125992.9
Qu      31835 E=     -389.4290177947 steps=  385 RMS= 0.99231E-03 Markov E=    -392.6437558     t=   125993.9
Qu      31836 E=     -392.6428803830 steps=  377 RMS= 0.99953E-03 Markov E=    -392.6437558     t=   125994.9
Qu      31837 E=     -392.6428792565 steps=  709 RMS= 0.88026E-03 Markov E=    -392.6428804     t=   125997.3
Qu      31838 E=     -386.8774222419 steps=  686 RMS= 0.90905E-03 Markov E=    -392.6428793     t=   125999.6
Qu      31839 E=     -392.6429217852 steps=  470 RMS= 0.97185E-03 Markov E=    -392.6428793     t=   126000.9
Qu      31840 E=     -391.8411420365 steps=  441 RMS= 0.95049E-03 Markov E=    -392.6429218     t=   126002.2
Qu      31841 E=     -390.9906680700 steps=  555 RMS= 0.95129E-03 Markov E=    -391.8411420     t=   126003.9
Qu      31842 E=     -372.1651582269 steps=  627 RMS= 0.83772E-03 Markov E=    -390.9906681     t=   126005.9
Qu      31843 E=     -383.8102514694 steps= 1035 RMS= 0.87738E-03 Markov E=    -390.9906681     t=   126009.7
Qu      31844 E=     -390.9304205463 steps=  588 RMS= 0.99795E-03 Markov E=    -390.9906681     t=   126011.5
Qu      31845 E=     -392.6429155935 steps=  431 RMS= 0.84735E-03 Markov E=    -390.9304205     t=   126012.7
Qu      31846 E=     -392.6429026599 steps=  345 RMS= 0.93740E-03 Markov E=    -392.6429156     t=   126013.6
Qu      31847 E=     -392.6429372846 steps=  939 RMS= 0.65196E-03 Markov E=    -392.6429027     t=   126017.0
Qu      31848 E=     -380.0731087479 steps=  792 RMS= 0.91601E-03 Markov E=    -392.6429373     t=   126019.7
Qu      31849 E=     -392.6428595898 steps=  826 RMS= 0.98474E-03 Markov E=    -392.6429373     t=   126022.5
Qu      31850 E=     -385.4456784990 steps=  679 RMS= 0.94368E-03 Markov E=    -392.6428596     t=   126024.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      31851 E=     -387.1439587442 steps=  426 RMS= 0.90286E-03 Markov E=    -392.6428596     t=   126026.0
Qu      31852 E=     -393.2491079669 steps=  855 RMS= 0.63054E-03 Markov E=    -392.6428596     t=   126029.0
Qu      31853 E=     -376.5920607307 steps=  585 RMS= 0.75413E-03 Markov E=    -393.2491080     t=   126030.9
Qu      31854 E=     -377.9972766829 steps=  635 RMS= 0.91469E-03 Markov E=    -393.2491080     t=   126032.9
Qu      31855 E=     -386.4543337643 steps=  641 RMS= 0.95798E-03 Markov E=    -393.2491080     t=   126034.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31856  did not converge
Qu      31856 E=   431057.1203698025 steps= 6316 RMS= 0.12256E-02 Markov E=    -393.2491080     t=   126062.6
Qu      31857 E=     -391.0759748230 steps=  570 RMS= 0.94602E-03 Markov E=    -393.2491080     t=   126064.4
Qu      31858 E=     -372.4185679908 steps=  869 RMS= 0.98797E-03 Markov E=    -393.2491080     t=   126067.4
Qu      31859 E=     -390.7772647757 steps=  731 RMS= 0.68808E-03 Markov E=    -393.2491080     t=   126069.9
Qu      31860 E=     -386.0764660333 steps=  746 RMS= 0.85735E-03 Markov E=    -393.2491080     t=   126072.4
Qu      31861 E=     -385.4911027015 steps=  607 RMS= 0.99512E-03 Markov E=    -393.2491080     t=   126074.3
Qu      31862 E=     -393.2490717214 steps=  438 RMS= 0.82682E-03 Markov E=    -393.2491080     t=   126075.5
Qu      31863 E=     -376.4453961205 steps=  812 RMS= 0.49871E-03 Markov E=    -393.2490717     t=   126078.3
Qu      31864 E=     -388.6197119310 steps=  753 RMS= 0.83026E-03 Markov E=    -393.2490717     t=   126080.8
Qu      31865 E=     -389.9057340367 steps=  576 RMS= 0.88334E-03 Markov E=    -393.2490717     t=   126082.6
Qu      31866 E=     -389.0275169180 steps=  704 RMS= 0.88746E-03 Markov E=    -393.2490717     t=   126084.9
Qu      31867 E=     -393.2490657560 steps=  413 RMS= 0.99857E-03 Markov E=    -393.2490717     t=   126086.0
Qu      31868 E=     -390.9760741047 steps=  743 RMS= 0.93562E-03 Markov E=    -393.2490658     t=   126088.5
Qu      31869 E=     -394.0738425291 steps=  446 RMS= 0.95069E-03 Markov E=    -393.2490658     t=   126089.7
Qu      31870 E=     -394.1792693605 steps=  836 RMS= 0.80353E-03 Markov E=    -394.0738425     t=   126092.6
Qu      31871 E=     -385.1898304170 steps=  536 RMS= 0.80449E-03 Markov E=    -394.1792694     t=   126094.2
Qu      31872 E=     -394.1793988610 steps=  635 RMS= 0.89404E-03 Markov E=    -394.1792694     t=   126096.3
Qu      31873 E=     -394.1793883463 steps=  689 RMS= 0.87970E-03 Markov E=    -394.1793989     t=   126098.5
Qu      31874 E=     -394.2698220937 steps=  856 RMS= 0.89827E-03 Markov E=    -394.1793883     t=   126101.5
Qu      31875 E=     -395.5574086264 steps=  616 RMS= 0.67337E-03 Markov E=    -394.2698221     t=   126103.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31876  did not converge
Qu      31876 E=     -395.5374425825 steps=  988 RMS= 0.52888E-01 Markov E=    -395.5574086     t=   126107.0
Qu      31877 E=     -392.8881978920 steps=  651 RMS= 0.90095E-03 Markov E=    -395.5374426     t=   126109.1
Qu      31878 E=     2974.1577140675 steps=  726 RMS= 0.96683E-03 Markov E=    -392.8881979     t=   126111.6
Qu      31879 E=     -395.3229203328 steps=  640 RMS= 0.77511E-03 Markov E=    -392.8881979     t=   126113.7
Qu      31880 E=     -392.1339372796 steps=  949 RMS= 0.98635E-03 Markov E=    -395.3229203     t=   126117.0
Qu      31881 E=     -386.7761036963 steps=  705 RMS= 0.93174E-03 Markov E=    -392.1339373     t=   126119.3
Qu      31882 E=     -396.9460115981 steps=  603 RMS= 0.95640E-03 Markov E=    -392.1339373     t=   126121.3
Qu      31883 E=     -383.8120927920 steps=  823 RMS= 0.79510E-03 Markov E=    -396.9460116     t=   126124.0
Qu      31884 E=     -394.4442358224 steps=  570 RMS= 0.97401E-03 Markov E=    -396.9460116     t=   126125.8
Qu      31885 E=     -395.6736087021 steps=  425 RMS= 0.98396E-03 Markov E=    -396.9460116     t=   126127.0
Qu      31886 E=     -393.9200930458 steps=  873 RMS= 0.94547E-03 Markov E=    -396.9460116     t=   126130.1
Qu      31887 E=     -382.0626325658 steps= 1139 RMS= 0.76019E-03 Markov E=    -396.9460116     t=   126134.4
Qu      31888 E=     -393.6279203247 steps=  736 RMS= 0.89381E-03 Markov E=    -396.9460116     t=   126136.8
Qu      31889 E=     -387.6821689948 steps=  710 RMS= 0.71695E-03 Markov E=    -396.9460116     t=   126139.1
Qu      31890 E=     -390.6651271379 steps=  658 RMS= 0.82606E-03 Markov E=    -396.9460116     t=   126141.3
Qu      31891 E=     -396.9459779274 steps=  428 RMS= 0.85136E-03 Markov E=    -396.9460116     t=   126142.5
Qu      31892 E=     -391.3379791976 steps=  785 RMS= 0.73007E-03 Markov E=    -396.9459779     t=   126145.0
Qu      31893 E=     -386.3484793678 steps=  814 RMS= 0.84998E-03 Markov E=    -396.9459779     t=   126147.9
Qu      31894 E=     -393.0319800028 steps=  887 RMS= 0.94066E-03 Markov E=    -396.9459779     t=   126150.9
Qu      31895 E=     -374.0543125937 steps= 1230 RMS= 0.99045E-03 Markov E=    -396.9459779     t=   126155.6
Qu      31896 E=     -395.1572145665 steps=  517 RMS= 0.82360E-03 Markov E=    -396.9459779     t=   126157.2
Qu      31897 E=     -396.9141332987 steps=  702 RMS= 0.91098E-03 Markov E=    -396.9459779     t=   126159.5
Qu      31898 E=     -391.4924311693 steps=  462 RMS= 0.99437E-03 Markov E=    -396.9141333     t=   126160.8
Qu      31899 E=     -385.2053001589 steps=  661 RMS= 0.91623E-03 Markov E=    -396.9141333     t=   126163.0
Qu      31900 E=     -396.9143625606 steps=  792 RMS= 0.57087E-03 Markov E=    -396.9141333     t=   126165.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      31901 E=     -377.9192504695 steps=  849 RMS= 0.99041E-03 Markov E=    -396.9143626     t=   126168.6
Qu      31902 E=     -387.6822588308 steps=  846 RMS= 0.96360E-03 Markov E=    -396.9143626     t=   126171.5
Qu      31903 E=     -396.9141551269 steps=  587 RMS= 0.98134E-03 Markov E=    -396.9143626     t=   126173.3
Qu      31904 E=     -395.5495962547 steps=  766 RMS= 0.96347E-03 Markov E=    -396.9141551     t=   126175.9
Qu      31905 E=     -395.8248313514 steps=  527 RMS= 0.98327E-03 Markov E=    -395.5495963     t=   126177.5
Qu      31906 E=     -395.8248907086 steps=  608 RMS= 0.91484E-03 Markov E=    -395.8248314     t=   126179.4
Qu      31907 E=     3317.5663229594 steps=  750 RMS= 0.69472E-03 Markov E=    -395.8248907     t=   126182.0
Qu      31908 E=     -385.6007970004 steps=  721 RMS= 0.69079E-03 Markov E=    -395.8248907     t=   126184.5
Qu      31909 E=     -381.3291357928 steps=  798 RMS= 0.85398E-03 Markov E=    -395.8248907     t=   126187.1
Qu      31910 E=     -395.8248687938 steps=  437 RMS= 0.82074E-03 Markov E=    -395.8248907     t=   126188.3
Qu      31911 E=     -396.3932269319 steps=  612 RMS= 0.57582E-03 Markov E=    -395.8248688     t=   126190.3
WARNING - Quench   31912  did not converge
Qu      31912 E=  1050193.3036800290 steps=10000 RMS=  1.3461     Markov E=    -396.3932269     t=   126233.9
Qu      31913 E=     -396.3932214038 steps=  471 RMS= 0.81268E-03 Markov E=    -396.3932269     t=   126235.3
WARNING - Quench   31914  did not converge
Qu      31914 E=   969264.3230258847 steps=10000 RMS=  5.2449     Markov E=    -396.3932214     t=   126279.0
Qu      31915 E=     -389.1069610759 steps=  461 RMS= 0.67139E-03 Markov E=    -396.3932214     t=   126280.3
Qu      31916 E=     -396.4288306265 steps=  490 RMS= 0.97262E-03 Markov E=    -396.3932214     t=   126281.8
Qu      31917 E=     -379.5419883465 steps=  642 RMS= 0.92274E-03 Markov E=    -396.4288306     t=   126283.8
Qu      31918 E=     -383.7023343986 steps=  771 RMS= 0.94757E-03 Markov E=    -396.4288306     t=   126286.5
Qu      31919 E=     -381.5781085510 steps=  724 RMS= 0.86045E-03 Markov E=    -396.4288306     t=   126288.7
Qu      31920 E=     -399.4525357079 steps=  764 RMS= 0.96769E-03 Markov E=    -396.4288306     t=   126291.3
Qu      31921 E=     -399.4525309014 steps=  596 RMS= 0.80444E-03 Markov E=    -399.4525357     t=   126293.2
Qu      31922 E=     -391.0353104815 steps=  740 RMS= 0.97471E-03 Markov E=    -399.4525309     t=   126295.7
Qu      31923 E=     -388.8534755413 steps=  901 RMS= 0.45786E-03 Markov E=    -399.4525309     t=   126298.8
Qu      31924 E=     -387.4815352648 steps=  696 RMS= 0.58951E-03 Markov E=    -399.4525309     t=   126301.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31925  did not converge
Qu      31925 E=   557890.6676336072 steps= 6856 RMS= 0.10545E-01 Markov E=    -399.4525309     t=   126331.7
Qu      31926 E=     -392.0967901182 steps=  470 RMS= 0.89869E-03 Markov E=    -399.4525309     t=   126333.1
Qu      31927 E=     -392.9285968577 steps= 1076 RMS= 0.88114E-03 Markov E=    -399.4525309     t=   126337.1
Qu      31928 E=     -400.1862961818 steps=  763 RMS= 0.76812E-03 Markov E=    -399.4525309     t=   126339.6
Qu      31929 E=     -389.4170114323 steps=  859 RMS= 0.87929E-03 Markov E=    -400.1862962     t=   126342.6
Qu      31930 E=     -397.0959729212 steps=  791 RMS= 0.88856E-03 Markov E=    -400.1862962     t=   126345.4
Qu      31931 E=     -383.4829322253 steps=  887 RMS= 0.77703E-03 Markov E=    -400.1862962     t=   126348.3
Qu      31932 E=     -399.3748144794 steps=  496 RMS= 0.85024E-03 Markov E=    -400.1862962     t=   126349.7
Qu      31933 E=     -387.2152928740 steps=  545 RMS= 0.80188E-03 Markov E=    -399.3748145     t=   126351.4
Qu      31934 E=     -379.9021180339 steps=  853 RMS= 0.63611E-03 Markov E=    -399.3748145     t=   126354.2
Qu      31935 E=     -393.7984283142 steps=  936 RMS= 0.90712E-03 Markov E=    -399.3748145     t=   126357.4
Qu      31936 E=     -378.9850087176 steps=  773 RMS= 0.93737E-03 Markov E=    -399.3748145     t=   126360.1
Qu      31937 E=     -384.2020983940 steps=  722 RMS= 0.85972E-03 Markov E=    -399.3748145     t=   126362.5
Qu      31938 E=     -399.4524963484 steps=  421 RMS= 0.95283E-03 Markov E=    -399.3748145     t=   126363.7
Qu      31939 E=     -399.4525264649 steps=  429 RMS= 0.85461E-03 Markov E=    -399.4524963     t=   126364.9
Qu      31940 E=     -378.9501500047 steps=  646 RMS= 0.95236E-03 Markov E=    -399.4525265     t=   126366.9
Qu      31941 E=     -394.9374968340 steps=  692 RMS= 0.94025E-03 Markov E=    -399.4525265     t=   126369.2
Qu      31942 E=     -400.0896559642 steps=  569 RMS= 0.94327E-03 Markov E=    -399.4525265     t=   126370.9
Qu      31943 E=     -398.0701715015 steps=  663 RMS= 0.80855E-03 Markov E=    -400.0896560     t=   126373.0
Qu      31944 E=     -380.5633701396 steps=  644 RMS= 0.82482E-03 Markov E=    -400.0896560     t=   126375.2
Qu      31945 E=     -400.0896571032 steps=  442 RMS= 0.82923E-03 Markov E=    -400.0896560     t=   126376.5
Qu      31946 E=     -367.6901015957 steps=  832 RMS= 0.83932E-03 Markov E=    -400.0896571     t=   126379.4
Qu      31947 E=     -392.7768617557 steps=  699 RMS= 0.99389E-03 Markov E=    -400.0896571     t=   126381.7
Qu      31948 E=     -400.1424661756 steps=  438 RMS= 0.91935E-03 Markov E=    -400.0896571     t=   126383.0
Qu      31949 E=     -400.1497259416 steps=  547 RMS= 0.89545E-03 Markov E=    -400.1424662     t=   126384.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31950  did not converge
Qu      31950 E=   391309.8963631497 steps= 8749 RMS= 0.63141E-02 Markov E=    -400.1497259     t=   126420.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      31951 E=     -393.1913556962 steps=  655 RMS= 0.82814E-03 Markov E=    -400.1497259     t=   126422.8
Qu      31952 E=     -386.2519141826 steps=  688 RMS= 0.77490E-03 Markov E=    -400.1497259     t=   126425.1
Qu      31953 E=     -400.0896520188 steps=  481 RMS= 0.90166E-03 Markov E=    -400.1497259     t=   126426.5
Qu      31954 E=     -400.1424644619 steps=  498 RMS= 0.76126E-03 Markov E=    -400.0896520     t=   126427.9
Qu      31955 E=     -380.3581109627 steps=  543 RMS= 0.74280E-03 Markov E=    -400.1424645     t=   126429.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   31956  did not converge
Qu      31956 E=  1713549.4281359710 steps= 8954 RMS= 0.20723E-01 Markov E=    -400.1424645     t=   126468.5
Qu      31957 E=     -380.8427442586 steps= 1212 RMS= 0.94896E-03 Markov E=    -400.1424645     t=   126472.9
Qu      31958 E=     2115.0683990206 steps=  680 RMS= 0.87081E-03 Markov E=    -400.1424645     t=   126475.2
Qu      31959 E=     -395.0394618140 steps=  785 RMS= 0.70314E-03 Markov E=    -400.1424645     t=   126477.9
Qu      31960 E=     -399.1552778984 steps=  549 RMS= 0.98403E-03 Markov E=    -400.1424645     t=   126479.5
Qu      31961 E=     -388.9679262051 steps=  805 RMS= 0.96935E-03 Markov E=    -399.1552779     t=   126482.3
Qu      31962 E=     -391.2505781213 steps=  755 RMS= 0.86783E-03 Markov E=    -399.1552779     t=   126484.8
Qu      31963 E=     -399.2263418432 steps=  483 RMS= 0.73833E-03 Markov E=    -399.1552779     t=   126486.2
Qu      31964 E=     -377.2070019209 steps= 1029 RMS= 0.77878E-03 Markov E=    -399.2263418     t=   126489.8
Qu      31965 E=     -400.1550648234 steps=  674 RMS= 0.83810E-03 Markov E=    -399.2263418     t=   126492.1
Qu      31966 E=     -389.5249789658 steps= 1109 RMS= 0.94244E-03 Markov E=    -400.1550648     t=   126496.2
Qu      31967 E=     3316.2168892940 steps=  899 RMS= 0.61778E-03 Markov E=    -400.1550648     t=   126499.4
Qu      31968 E=     -399.6705883415 steps=  595 RMS= 0.70093E-03 Markov E=    -400.1550648     t=   126501.3
Qu      31969 E=     -397.8200490871 steps=  739 RMS= 0.69764E-03 Markov E=    -399.6705883     t=   126503.8
Qu      31970 E=     -382.0601396836 steps=  788 RMS= 0.83038E-03 Markov E=    -399.6705883     t=   126506.5
Qu      31971 E=     -369.0686929577 steps=  597 RMS= 0.90137E-03 Markov E=    -399.6705883     t=   126508.3
Qu      31972 E=     -399.6865306250 steps=  652 RMS= 0.76322E-03 Markov E=    -399.6705883     t=   126510.4
Qu      31973 E=     -394.1894339674 steps=  753 RMS= 0.66979E-03 Markov E=    -399.6865306     t=   126513.0
Qu      31974 E=     -391.8515359587 steps=  703 RMS= 0.99066E-03 Markov E=    -399.6865306     t=   126515.3
Qu      31975 E=     -393.7536466161 steps=  741 RMS= 0.75449E-03 Markov E=    -399.6865306     t=   126517.9
Qu      31976 E=     -400.2635980942 steps=  469 RMS= 0.84496E-03 Markov E=    -399.6865306     t=   126519.2
WARNING - Quench   31977  did not converge
Qu      31977 E=   374123.8557182231 steps=10000 RMS= 0.20857E-01 Markov E=    -400.2635981     t=   126561.0
Qu      31978 E=     -381.2559070105 steps=  748 RMS= 0.77341E-03 Markov E=    -400.2635981     t=   126563.3
Qu      31979 E=     -385.4885913960 steps= 1328 RMS= 0.71456E-03 Markov E=    -400.2635981     t=   126567.9
Qu      31980 E=     -391.2968088405 steps=  667 RMS= 0.99606E-03 Markov E=    -400.2635981     t=   126570.1
Qu      31981 E=     -400.3418174169 steps=  520 RMS= 0.99805E-03 Markov E=    -400.2635981     t=   126571.7
Qu      31982 E=     -400.2635995248 steps=  515 RMS= 0.95037E-03 Markov E=    -400.3418174     t=   126573.2
Qu      31983 E=     -376.3624340700 steps=  482 RMS= 0.96551E-03 Markov E=    -400.2635995     t=   126574.5
Qu      31984 E=     -399.8335856745 steps=  498 RMS= 0.87419E-03 Markov E=    -400.2635995     t=   126575.9
Qu      31985 E=     -391.2379370236 steps=  531 RMS= 0.71318E-03 Markov E=    -399.8335857     t=   126577.5
Qu      31986 E=     -401.5287117108 steps=  502 RMS= 0.82239E-03 Markov E=    -399.8335857     t=   126579.0
Qu      31987 E=     -393.7651857450 steps=  509 RMS= 0.94089E-03 Markov E=    -401.5287117     t=   126580.6
Qu      31988 E=     -395.7648539466 steps=  884 RMS= 0.42282E-03 Markov E=    -401.5287117     t=   126583.6
Qu      31989 E=     -389.6041145515 steps=  587 RMS= 0.97396E-03 Markov E=    -395.7648539     t=   126585.4
Qu      31990 E=     -380.9183325706 steps=  974 RMS= 0.97625E-03 Markov E=    -395.7648539     t=   126588.8
Qu      31991 E=     -397.2102986078 steps=  508 RMS= 0.79672E-03 Markov E=    -395.7648539     t=   126590.3
Qu      31992 E=     -384.5340036969 steps=  466 RMS= 0.88079E-03 Markov E=    -397.2102986     t=   126591.6
Qu      31993 E=     -388.3575347816 steps=  850 RMS= 0.60032E-03 Markov E=    -397.2102986     t=   126594.4
Qu      31994 E=     -379.9626526898 steps=  882 RMS= 0.91452E-03 Markov E=    -397.2102986     t=   126597.6
Qu      31995 E=     -392.8479120681 steps=  957 RMS= 0.99588E-03 Markov E=    -397.2102986     t=   126600.8
Qu      31996 E=     -393.0500317343 steps=  574 RMS= 0.88324E-03 Markov E=    -397.2102986     t=   126602.6
Qu      31997 E=     -393.7660253904 steps=  632 RMS= 0.80435E-03 Markov E=    -397.2102986     t=   126604.6
Qu      31998 E=     -393.1006777972 steps=  691 RMS= 0.72936E-03 Markov E=    -393.7660254     t=   126606.7
Qu      31999 E=     -393.1007775760 steps=  642 RMS= 0.78665E-03 Markov E=    -393.1006778     t=   126608.7
Qu      32000 E=     -371.1221742237 steps=  738 RMS= 0.90181E-03 Markov E=    -393.1007776     t=   126611.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      32001 E=     -398.2761179244 steps=  864 RMS= 0.96748E-03 Markov E=    -393.1007776     t=   126614.1
Qu      32002 E=     -394.6718469725 steps=  898 RMS= 0.89884E-03 Markov E=    -398.2761179     t=   126617.0
Qu      32003 E=     -394.9057935044 steps=  700 RMS= 0.61010E-03 Markov E=    -394.6718470     t=   126619.2
Qu      32004 E=     -391.1623136319 steps=  891 RMS= 0.68747E-03 Markov E=    -394.9057935     t=   126622.2
Qu      32005 E=     -394.7896271099 steps=  571 RMS= 0.76489E-03 Markov E=    -394.9057935     t=   126623.9
Qu      32006 E=     -393.9152157730 steps=  651 RMS= 0.94410E-03 Markov E=    -394.7896271     t=   126626.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32007  did not converge
Qu      32007 E=   415772.0338881564 steps= 9325 RMS= 0.22347E-02 Markov E=    -394.7896271     t=   126667.0
Qu      32008 E=     -392.9081935627 steps=  641 RMS= 0.78458E-03 Markov E=    -394.7896271     t=   126669.1
Qu      32009 E=     -386.2066199916 steps=  770 RMS= 0.97769E-03 Markov E=    -392.9081936     t=   126671.7
Qu      32010 E=     -368.2005391143 steps=  832 RMS= 0.96156E-03 Markov E=    -392.9081936     t=   126674.6
Qu      32011 E=     -391.2216512291 steps=  687 RMS= 0.63710E-03 Markov E=    -392.9081936     t=   126676.9
Qu      32012 E=     -391.3504855887 steps=  913 RMS= 0.84604E-03 Markov E=    -392.9081936     t=   126680.0
Qu      32013 E=     -386.4953980661 steps=  663 RMS= 0.99026E-03 Markov E=    -391.3504856     t=   126682.1
Qu      32014 E=     -389.0887452266 steps=  519 RMS= 0.99160E-03 Markov E=    -386.4953981     t=   126683.5
Qu      32015 E=     -390.4410514508 steps=  692 RMS= 0.79247E-03 Markov E=    -389.0887452     t=   126685.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32016  did not converge
Qu      32016 E=   426563.8777351578 steps= 7956 RMS= 0.12143E-02 Markov E=    -390.4410515     t=   126721.8
Qu      32017 E=     -388.9285980589 steps=  739 RMS= 0.98321E-03 Markov E=    -390.4410515     t=   126724.2
Qu      32018 E=     -390.4247260681 steps=  807 RMS= 0.92515E-03 Markov E=    -390.4410515     t=   126726.9
Qu      32019 E=     -391.5055735580 steps=  653 RMS= 0.99204E-03 Markov E=    -390.4247261     t=   126728.9
Qu      32020 E=     -390.0439224609 steps=  625 RMS= 0.85753E-03 Markov E=    -391.5055736     t=   126730.8
Qu      32021 E=     -383.0209945965 steps=  808 RMS= 0.88198E-03 Markov E=    -390.0439225     t=   126733.5
Qu      32022 E=     -378.8977264115 steps= 1065 RMS= 0.96636E-03 Markov E=    -390.0439225     t=   126737.1
Qu      32023 E=     -388.5304251546 steps=  780 RMS= 0.84847E-03 Markov E=    -390.0439225     t=   126739.6
Qu      32024 E=     -395.8214171330 steps= 1029 RMS= 0.84792E-03 Markov E=    -390.0439225     t=   126743.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32025  did not converge
Qu      32025 E=     -384.0929101990 steps=  993 RMS= 0.35832E+10 Markov E=    -395.8214171     t=   126746.7
Qu      32026 E=     -397.3628562163 steps=  921 RMS= 0.74925E-03 Markov E=    -395.8214171     t=   126750.0
Qu      32027 E=     -397.4077960063 steps=  651 RMS= 0.93638E-03 Markov E=    -397.3628562     t=   126752.1
Qu      32028 E=     -398.0166158327 steps=  642 RMS= 0.68762E-03 Markov E=    -397.4077960     t=   126754.2
WARNING - Quench   32029  did not converge
Qu      32029 E=  1264661.4791922070 steps=10000 RMS= 0.75865     Markov E=    -398.0166158     t=   126797.8
Qu      32030 E=     -398.0167565642 steps=  748 RMS= 0.91965E-03 Markov E=    -398.0166158     t=   126800.3
Qu      32031 E=     -388.6471724187 steps=  685 RMS= 0.97859E-03 Markov E=    -398.0167566     t=   126802.5
Qu      32032 E=     -388.3551447856 steps=  643 RMS= 0.98907E-03 Markov E=    -398.0167566     t=   126804.6
Qu      32033 E=     -393.9560731027 steps=  570 RMS= 0.99651E-03 Markov E=    -398.0167566     t=   126806.4
Qu      32034 E=     -388.4175834463 steps=  945 RMS= 0.79288E-03 Markov E=    -398.0167566     t=   126809.5
Qu      32035 E=     -397.6193666818 steps=  493 RMS= 0.98238E-03 Markov E=    -398.0167566     t=   126810.9
Qu      32036 E=     -386.4640330686 steps= 1601 RMS= 0.66681E-03 Markov E=    -397.6193667     t=   126817.1
Qu      32037 E=     -388.3650544141 steps= 1021 RMS= 0.98470E-03 Markov E=    -397.6193667     t=   126820.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32038  did not converge
Qu      32038 E=     3331.6846971989 steps=  991 RMS= 0.22540E-01 Markov E=    -397.6193667     t=   126824.4
Qu      32039 E=     -397.6192503448 steps=  651 RMS= 0.96380E-03 Markov E=    -397.6193667     t=   126826.6
Qu      32040 E=     -392.8060337890 steps=  717 RMS= 0.82634E-03 Markov E=    -397.6192503     t=   126829.0
WARNING - Quench   32041  did not converge
Qu      32041 E=   969478.6991808083 steps=10000 RMS= 0.90453E-01 Markov E=    -397.6192503     t=   126872.6
Qu      32042 E=     -395.2463086179 steps=  740 RMS= 0.87517E-03 Markov E=    -397.6192503     t=   126875.2
WARNING - Quench   32043  did not converge
Qu      32043 E=   426573.1496523448 steps=10000 RMS= 0.17721     Markov E=    -397.6192503     t=   126917.9
Qu      32044 E=     -393.2008894986 steps=  778 RMS= 0.69864E-03 Markov E=    -397.6192503     t=   126920.6
Qu      32045 E=     -391.2751798220 steps=  855 RMS= 0.78770E-03 Markov E=    -397.6192503     t=   126923.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32046  did not converge
Qu      32046 E=   417162.1985509614 steps= 8910 RMS= 0.43988E-02 Markov E=    -397.6192503     t=   126962.8
Qu      32047 E=     -396.4912880901 steps=  565 RMS= 0.99908E-03 Markov E=    -397.6192503     t=   126964.5
Qu      32048 E=     -396.1527542342 steps=  933 RMS= 0.86053E-03 Markov E=    -397.6192503     t=   126968.5
Qu      32049 E=     -391.2374351159 steps=  890 RMS= 0.46680E-03 Markov E=    -396.1527542     t=   126972.3
Qu      32050 E=     -386.3660885393 steps=  662 RMS= 0.96542E-03 Markov E=    -396.1527542     t=   126975.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      32051 E=     -396.1527880551 steps=  604 RMS= 0.72897E-03 Markov E=    -396.1527542     t=   126977.3
Qu      32052 E=     -390.8203496719 steps=  790 RMS= 0.99763E-03 Markov E=    -396.1527881     t=   126980.7
Qu      32053 E=     -392.4843764720 steps=  540 RMS= 0.97752E-03 Markov E=    -396.1527881     t=   126982.6
Qu      32054 E=     -365.1875842144 steps= 1154 RMS= 0.98168E-03 Markov E=    -396.1527881     t=   126988.1
Qu      32055 E=     -384.3296226039 steps= 1222 RMS= 0.92961E-03 Markov E=    -396.1527881     t=   126993.7
Qu      32056 E=     -396.5082204324 steps=  884 RMS= 0.96875E-03 Markov E=    -396.1527881     t=   126997.6
Qu      32057 E=     -389.8691572732 steps=  940 RMS= 0.67374E-03 Markov E=    -396.5082204     t=   127001.7
Qu      32058 E=     -397.0846649072 steps=  920 RMS= 0.87159E-03 Markov E=    -396.5082204     t=   127005.7
Qu      32059 E=     -389.2959541263 steps=  760 RMS= 0.90897E-03 Markov E=    -397.0846649     t=   127008.9
Qu      32060 E=     -373.4736062479 steps=  770 RMS= 0.85050E-03 Markov E=    -397.0846649     t=   127012.1
Qu      32061 E=     -384.0863200549 steps=  640 RMS= 0.95758E-03 Markov E=    -397.0846649     t=   127014.6
Qu      32062 E=     -376.9828388344 steps=  735 RMS= 0.91575E-03 Markov E=    -397.0846649     t=   127017.3
Qu      32063 E=     -390.3524257341 steps=  610 RMS= 0.85003E-03 Markov E=    -397.0846649     t=   127019.5
WARNING - Quench   32064  did not converge
Qu      32064 E=   401488.0230902949 steps=10000 RMS= 0.23168     Markov E=    -397.0846649     t=   127072.4
Qu      32065 E=     -392.2361913323 steps=  765 RMS= 0.86501E-03 Markov E=    -397.0846649     t=   127075.5
Qu      32066 E=     -397.1904535782 steps= 1110 RMS= 0.94486E-03 Markov E=    -397.0846649     t=   127080.5
Qu      32067 E=     -389.4488156897 steps=  757 RMS= 0.99163E-03 Markov E=    -397.1904536     t=   127083.6
Qu      32068 E=     -396.3102522222 steps=  813 RMS= 0.90146E-03 Markov E=    -397.1904536     t=   127086.9
Qu      32069 E=     -385.7741427028 steps=  910 RMS= 0.88305E-03 Markov E=    -397.1904536     t=   127090.8
Qu      32070 E=     -394.1193388047 steps=  974 RMS= 0.45057E-03 Markov E=    -397.1904536     t=   127095.0
Qu      32071 E=     -395.0416835623 steps=  721 RMS= 0.90407E-03 Markov E=    -397.1904536     t=   127098.0
Qu      32072 E=     -397.2137577591 steps=  815 RMS= 0.64260E-03 Markov E=    -397.1904536     t=   127101.3
Qu      32073 E=     -390.0075828948 steps=  747 RMS= 0.91858E-03 Markov E=    -397.2137578     t=   127104.3
Qu      32074 E=     -374.9274536260 steps=  985 RMS= 0.76752E-03 Markov E=    -397.2137578     t=   127108.6
Qu      32075 E=     -377.1657645513 steps=  522 RMS= 0.97260E-03 Markov E=    -397.2137578     t=   127110.4
Qu      32076 E=     -394.2314671374 steps=  700 RMS= 0.59848E-03 Markov E=    -397.2137578     t=   127113.2
Qu      32077 E=     -397.1270166051 steps=  452 RMS= 0.99683E-03 Markov E=    -397.2137578     t=   127114.7
Qu      32078 E=     -390.0135221770 steps=  533 RMS= 0.95458E-03 Markov E=    -397.1270166     t=   127116.6
Qu      32079 E=     -394.7347276137 steps= 1199 RMS= 0.67035E-03 Markov E=    -397.1270166     t=   127122.0
Qu      32080 E=     -378.0350564197 steps=  908 RMS= 0.68220E-03 Markov E=    -397.1270166     t=   127125.9
Qu      32081 E=     -392.2822952408 steps=  898 RMS= 0.68340E-03 Markov E=    -397.1270166     t=   127129.8
Qu      32082 E=     -383.4222464534 steps=  968 RMS= 0.80731E-03 Markov E=    -392.2822952     t=   127133.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32083  did not converge
Qu      32083 E=     -398.1995183915 steps=  984 RMS= 0.18999E-02 Markov E=    -392.2822952     t=   127138.3
Qu      32084 E=     -393.9241012342 steps=  498 RMS= 0.91733E-03 Markov E=    -398.1995184     t=   127140.1
Qu      32085 E=     -393.9764790876 steps=  693 RMS= 0.95794E-03 Markov E=    -398.1995184     t=   127142.8
Qu      32086 E=     -397.6313743652 steps=  588 RMS= 0.92260E-03 Markov E=    -398.1995184     t=   127144.9
Qu      32087 E=     -398.1984587015 steps=  577 RMS= 0.85846E-03 Markov E=    -398.1995184     t=   127147.0
Qu      32088 E=     -388.4113654015 steps=  755 RMS= 0.91601E-03 Markov E=    -398.1984587     t=   127150.0
Qu      32089 E=     -390.2442981779 steps=  627 RMS= 0.58976E-03 Markov E=    -398.1984587     t=   127152.3
Qu      32090 E=     -392.7037979800 steps=  636 RMS= 0.93846E-03 Markov E=    -398.1984587     t=   127154.7
Qu      32091 E=     -396.9198364394 steps=  819 RMS= 0.92304E-03 Markov E=    -398.1984587     t=   127158.0
Qu      32092 E=     -394.8673357439 steps=  820 RMS= 0.88582E-03 Markov E=    -398.1984587     t=   127161.5
Qu      32093 E=     -392.9092323961 steps=  832 RMS= 0.98831E-03 Markov E=    -398.1984587     t=   127165.1
Qu      32094 E=     -401.4003285604 steps=  785 RMS= 0.72786E-03 Markov E=    -398.1984587     t=   127168.4
Qu      32095 E=     -401.3784806778 steps= 1105 RMS= 0.86804E-03 Markov E=    -401.4003286     t=   127173.5
Qu      32096 E=     -385.7645968301 steps=  669 RMS= 0.67953E-03 Markov E=    -401.3784807     t=   127176.2
Qu      32097 E=     -396.1769887043 steps=  714 RMS= 0.71930E-03 Markov E=    -401.3784807     t=   127179.0
Qu      32098 E=     3310.6070738146 steps=  758 RMS= 0.90502E-03 Markov E=    -401.3784807     t=   127182.2
Qu      32099 E=     -401.3784235121 steps=  372 RMS= 0.80381E-03 Markov E=    -401.3784807     t=   127183.3
Qu      32100 E=     -397.8489733288 steps=  923 RMS= 0.58967E-03 Markov E=    -401.3784235     t=   127187.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      32101 E=     -399.9787776344 steps=  712 RMS= 0.92944E-03 Markov E=    -401.3784235     t=   127190.2
Qu      32102 E=     -384.6690962148 steps=  844 RMS= 0.99831E-03 Markov E=    -399.9787776     t=   127193.7
Qu      32103 E=     -402.0499612550 steps= 1036 RMS= 0.98332E-03 Markov E=    -399.9787776     t=   127198.5
Qu      32104 E=     -392.4167775928 steps=  569 RMS= 0.93509E-03 Markov E=    -402.0499613     t=   127200.6
Qu      32105 E=     -404.6436663476 steps=  664 RMS= 0.88632E-03 Markov E=    -402.0499613     t=   127203.3
Qu      32106 E=     -389.0311046856 steps=  879 RMS= 0.81253E-03 Markov E=    -404.6436663     t=   127207.2
Qu      32107 E=     -388.6589373348 steps=  830 RMS= 0.90659E-03 Markov E=    -404.6436663     t=   127210.7
Qu      32108 E=     -395.1704516252 steps=  741 RMS= 0.79556E-03 Markov E=    -404.6436663     t=   127213.9
Qu      32109 E=     -397.8966682866 steps=  818 RMS= 0.81511E-03 Markov E=    -404.6436663     t=   127217.4
Qu      32110 E=     -404.6436133563 steps=  328 RMS= 0.99531E-03 Markov E=    -404.6436663     t=   127218.3
Qu      32111 E=     -401.8502846538 steps=  505 RMS= 0.85060E-03 Markov E=    -404.6436134     t=   127220.0
WARNING - Quench   32112  did not converge
Qu      32112 E=  1697780.2338399580 steps=10000 RMS=  1.7547     Markov E=    -404.6436134     t=   127275.7
Qu      32113 E=     -403.2905822173 steps=  575 RMS= 0.91289E-03 Markov E=    -404.6436134     t=   127277.8
Qu      32114 E=     -388.6092555140 steps=  734 RMS= 0.68469E-03 Markov E=    -403.2905822     t=   127280.8
Qu      32115 E=     -378.6385297229 steps=  653 RMS= 0.69443E-03 Markov E=    -403.2905822     t=   127283.4
Qu      32116 E=     -403.2906037934 steps=  655 RMS= 0.99992E-03 Markov E=    -403.2905822     t=   127286.0
Qu      32117 E=     -393.7169161284 steps=  590 RMS= 0.70015E-03 Markov E=    -403.2906038     t=   127288.2
Qu      32118 E=     -393.5156613810 steps=  774 RMS= 0.79279E-03 Markov E=    -403.2906038     t=   127291.4
Qu      32119 E=     -403.2905161556 steps=  851 RMS= 0.84400E-03 Markov E=    -403.2906038     t=   127295.1
Qu      32120 E=     -389.0964746076 steps=  549 RMS= 0.85874E-03 Markov E=    -403.2905162     t=   127297.1
Qu      32121 E=     -396.9889093432 steps=  754 RMS= 0.78183E-03 Markov E=    -403.2905162     t=   127300.1
WARNING - Quench   32122  did not converge
Qu      32122 E=  1446583.6768532830 steps=10000 RMS= 0.92205     Markov E=    -403.2905162     t=   127354.7
Qu      32123 E=     -401.3120457886 steps=  573 RMS= 0.87633E-03 Markov E=    -403.2905162     t=   127356.8
Qu      32124 E=     -390.6366776584 steps=  957 RMS= 0.94013E-03 Markov E=    -401.3120458     t=   127361.1
Qu      32125 E=     -401.3155528360 steps=  588 RMS= 0.93750E-03 Markov E=    -401.3120458     t=   127363.4
Qu      32126 E=     -401.3729206203 steps=  986 RMS= 0.69618E-03 Markov E=    -401.3155528     t=   127367.7
Qu      32127 E=     -388.3885619819 steps=  701 RMS= 0.79848E-03 Markov E=    -401.3729206     t=   127370.5
Qu      32128 E=     -402.7301205799 steps= 1266 RMS= 0.77344E-03 Markov E=    -401.3729206     t=   127376.1
Qu      32129 E=     -387.1561877086 steps=  876 RMS= 0.56487E-03 Markov E=    -402.7301206     t=   127379.8
Qu      32130 E=     -389.4104740653 steps=  886 RMS= 0.76701E-03 Markov E=    -402.7301206     t=   127383.7
Qu      32131 E=     -378.9680519194 steps=  914 RMS= 0.92577E-03 Markov E=    -402.7301206     t=   127387.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32132  did not converge
Qu      32132 E=     -391.8217798195 steps=  996 RMS= 0.55739E-02 Markov E=    -402.7301206     t=   127392.2
Qu      32133 E=     -399.3553387181 steps= 1126 RMS= 0.98334E-03 Markov E=    -402.7301206     t=   127397.6
Qu      32134 E=     -405.6566436452 steps=  659 RMS= 0.88962E-03 Markov E=    -402.7301206     t=   127400.2
Qu      32135 E=     -405.9413175755 steps=  923 RMS= 0.89296E-03 Markov E=    -405.6566436     t=   127404.5
Qu      32136 E=     -405.9405230176 steps=  729 RMS= 0.86296E-03 Markov E=    -405.9413176     t=   127407.5
Qu      32137 E=     2965.6594609594 steps=  551 RMS= 0.83895E-03 Markov E=    -405.9405230     t=   127409.6
Qu      32138 E=     -394.9136621850 steps=  676 RMS= 0.80031E-03 Markov E=    -405.9405230     t=   127412.3
Qu      32139 E=     -402.6088730769 steps= 1113 RMS= 0.69748E-03 Markov E=    -405.9405230     t=   127417.3
Qu      32140 E=     -392.2783226958 steps=  732 RMS= 0.99417E-03 Markov E=    -405.9405230     t=   127420.3
Qu      32141 E=     -405.9412946858 steps=  461 RMS= 0.96798E-03 Markov E=    -405.9405230     t=   127421.9
Qu      32142 E=     -400.7071163541 steps=  592 RMS= 0.81650E-03 Markov E=    -405.9412947     t=   127424.2
Qu      32143 E=     -402.1578736610 steps=  563 RMS= 0.91485E-03 Markov E=    -405.9412947     t=   127426.3
Qu      32144 E=     -393.1568828634 steps=  485 RMS= 0.95578E-03 Markov E=    -402.1578737     t=   127428.0
Qu      32145 E=     -393.0213716692 steps=  693 RMS= 0.78326E-03 Markov E=    -402.1578737     t=   127430.9
Qu      32146 E=     -400.6152053623 steps=  464 RMS= 0.87120E-03 Markov E=    -402.1578737     t=   127432.4
Qu      32147 E=     3831.8093818090 steps=  701 RMS= 0.94577E-03 Markov E=    -400.6152054     t=   127435.3
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu      32148 E=     -396.9886848020 steps=  668 RMS= 0.77349E-03 Markov E=    -400.6152054     t=   127438.0
Qu      32149 E=     -385.3410700288 steps=  799 RMS= 0.99085E-03 Markov E=    -396.9886848     t=   127441.4
Qu      32150 E=     -383.4798761645 steps=  766 RMS= 0.93574E-03 Markov E=    -396.9886848     t=   127444.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      32151 E=     -391.2265614840 steps= 1368 RMS= 0.76397E-03 Markov E=    -396.9886848     t=   127450.9
Qu      32152 E=     -389.1482280886 steps=  497 RMS= 0.84440E-03 Markov E=    -396.9886848     t=   127452.6
Qu      32153 E=     -376.5272361861 steps=  726 RMS= 0.95960E-03 Markov E=    -396.9886848     t=   127455.5
Qu      32154 E=     -395.8992410850 steps= 1196 RMS= 0.88512E-03 Markov E=    -396.9886848     t=   127460.9
Qu      32155 E=     -381.3576451581 steps=  883 RMS= 0.98076E-03 Markov E=    -395.8992411     t=   127464.6
Qu      32156 E=     -395.8209485368 steps=  772 RMS= 0.91361E-03 Markov E=    -395.8992411     t=   127467.8
Qu      32157 E=     -395.9225198780 steps=  675 RMS= 0.69843E-03 Markov E=    -395.8209485     t=   127470.6
Qu      32158 E=     -391.3765236852 steps=  963 RMS= 0.91561E-03 Markov E=    -395.9225199     t=   127474.9
Qu      32159 E=     -392.5715297876 steps=  726 RMS= 0.59259E-03 Markov E=    -395.9225199     t=   127478.0
Qu      32160 E=     -403.2154108013 steps=  614 RMS= 0.95169E-03 Markov E=    -395.9225199     t=   127480.4
Qu      32161 E=     -398.8380179176 steps=  661 RMS= 0.84041E-03 Markov E=    -403.2154108     t=   127483.0
Qu      32162 E=     -399.2097589250 steps= 1038 RMS= 0.92965E-03 Markov E=    -403.2154108     t=   127487.8
Qu      32163 E=     -394.9748281166 steps=  471 RMS= 0.95215E-03 Markov E=    -403.2154108     t=   127489.4
Qu      32164 E=     -390.1184809700 steps=  589 RMS= 0.85732E-03 Markov E=    -403.2154108     t=   127491.7
Qu      32165 E=     -396.3334309592 steps=  762 RMS= 0.60717E-03 Markov E=    -403.2154108     t=   127494.8
Qu      32166 E=     -397.3258740964 steps=  899 RMS= 0.65113E-03 Markov E=    -403.2154108     t=   127498.7
Qu      32167 E=     -388.8779809757 steps= 1221 RMS= 0.80975E-03 Markov E=    -403.2154108     t=   127504.4
Qu      32168 E=     -382.6160245583 steps=  620 RMS= 0.79439E-03 Markov E=    -403.2154108     t=   127506.8
Qu      32169 E=     -396.7968809917 steps=  622 RMS= 0.80370E-03 Markov E=    -403.2154108     t=   127509.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32170  did not converge
Qu      32170 E=     -388.5264240491 steps=  995 RMS=  6808.5     Markov E=    -403.2154108     t=   127513.7
WARNING - Quench   32171  did not converge
Qu      32171 E=  1713536.2335583820 steps=10000 RMS=  2.7993     Markov E=    -403.2154108     t=   127570.9
Qu      32172 E=     -400.7779481368 steps=  832 RMS= 0.88186E-03 Markov E=    -403.2154108     t=   127574.4
Qu      32173 E=     -395.0543686434 steps=  653 RMS= 0.97582E-03 Markov E=    -403.2154108     t=   127577.0
Qu      32174 E=     -377.3735149926 steps= 1031 RMS= 0.79605E-03 Markov E=    -403.2154108     t=   127581.8
Qu      32175 E=     -391.2096023582 steps=  806 RMS= 0.95306E-03 Markov E=    -403.2154108     t=   127585.1
Qu      32176 E=     -402.7026320636 steps=  597 RMS= 0.95109E-03 Markov E=    -403.2154108     t=   127587.4
Qu      32177 E=     -399.4095013194 steps=  974 RMS= 0.37918E-03 Markov E=    -402.7026321     t=   127591.8
Qu      32178 E=     -394.1895970349 steps= 1056 RMS= 0.69118E-03 Markov E=    -402.7026321     t=   127596.6
Qu      32179 E=     -394.4631016545 steps=  989 RMS= 0.89232E-03 Markov E=    -402.7026321     t=   127601.0
Qu      32180 E=     -402.6975513888 steps=  504 RMS= 0.81182E-03 Markov E=    -402.7026321     t=   127602.8
Qu      32181 E=     -389.3058204773 steps=  649 RMS= 0.91213E-03 Markov E=    -402.6975514     t=   127605.3
Qu      32182 E=     -399.7904776118 steps=  650 RMS= 0.92543E-03 Markov E=    -402.6975514     t=   127607.9
Qu      32183 E=     -394.8808867256 steps=  528 RMS= 0.89560E-03 Markov E=    -399.7904776     t=   127609.8
Qu      32184 E=     -398.7106570175 steps=  539 RMS= 0.87869E-03 Markov E=    -399.7904776     t=   127611.8
Qu      32185 E=     -395.1885581344 steps=  618 RMS= 0.98528E-03 Markov E=    -399.7904776     t=   127614.2
Qu      32186 E=     -387.6207524621 steps=  520 RMS= 0.72724E-03 Markov E=    -399.7904776     t=   127616.1
Qu      32187 E=     -394.9606946977 steps=  738 RMS= 0.76045E-03 Markov E=    -399.7904776     t=   127619.0
Qu      32188 E=     -399.2356388302 steps=  679 RMS= 0.97998E-03 Markov E=    -399.7904776     t=   127621.7
Qu      32189 E=     -387.1782171002 steps=  820 RMS= 0.72953E-03 Markov E=    -399.7904776     t=   127625.1
Qu      32190 E=     -388.3754330314 steps=  694 RMS= 0.91338E-03 Markov E=    -399.7904776     t=   127627.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32191  did not converge
Qu      32191 E=     -399.4850049069 steps=  975 RMS= 0.65223E-02 Markov E=    -399.7904776     t=   127632.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32192  did not converge
Qu      32192 E=  2008319.5786376210 steps= 6086 RMS= 0.14715E-01 Markov E=    -399.4850049     t=   127665.5
Qu      32193 E=     -396.6915269626 steps=  882 RMS= 0.89560E-03 Markov E=    -399.4850049     t=   127669.4
Qu      32194 E=     -386.7805461976 steps=  868 RMS= 0.92835E-03 Markov E=    -396.6915270     t=   127673.2
Qu      32195 E=     -396.6917375423 steps=  601 RMS= 0.69241E-03 Markov E=    -396.6915270     t=   127675.4
Qu      32196 E=     -381.1891117385 steps=  816 RMS= 0.80953E-03 Markov E=    -396.6917375     t=   127678.7
Qu      32197 E=     -397.4709816995 steps=  503 RMS= 0.86501E-03 Markov E=    -396.6917375     t=   127680.4
Qu      32198 E=     -397.4708841747 steps=  466 RMS= 0.83044E-03 Markov E=    -397.4709817     t=   127681.9
Qu      32199 E=     -388.3722469804 steps=  691 RMS= 0.89959E-03 Markov E=    -397.4708842     t=   127684.7
Qu      32200 E=     -395.5276163259 steps=  600 RMS= 0.95079E-03 Markov E=    -397.4708842     t=   127686.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      32201 E=     -387.5609695730 steps=  904 RMS= 0.59950E-03 Markov E=    -397.4708842     t=   127690.8
Qu      32202 E=     -390.6397787173 steps=  549 RMS= 0.78108E-03 Markov E=    -397.4708842     t=   127692.7
Qu      32203 E=     -395.7581312280 steps=  796 RMS= 0.73663E-03 Markov E=    -397.4708842     t=   127696.0
WARNING - Quench   32204  did not converge
Qu      32204 E=   968125.7534510411 steps=10000 RMS= 0.81838E-01 Markov E=    -397.4708842     t=   127750.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32205  did not converge
Qu      32205 E=     -390.3768243490 steps=  997 RMS= 0.85673E-02 Markov E=    -397.4708842     t=   127755.5
Qu      32206 E=     -387.3446682717 steps=  624 RMS= 0.77233E-03 Markov E=    -397.4708842     t=   127757.8
Qu      32207 E=     -393.4740453589 steps=  648 RMS= 0.68796E-03 Markov E=    -397.4708842     t=   127760.3
Qu      32208 E=     -397.4709546979 steps=  585 RMS= 0.87037E-03 Markov E=    -397.4708842     t=   127762.5
Qu      32209 E=   146700.9663087717 steps= 5119 RMS= 0.62145E-03 Markov E=    -397.4709547     t=   127790.1
Qu      32210 E=     -383.3886662323 steps=  881 RMS= 0.87397E-03 Markov E=    -397.4709547     t=   127793.7
Qu      32211 E=     -397.4709733252 steps=  450 RMS= 0.98563E-03 Markov E=    -397.4709547     t=   127795.2
Qu      32212 E=     -387.3833874677 steps=  807 RMS= 0.93560E-03 Markov E=    -397.4709733     t=   127798.7
Qu      32213 E=     -390.6397541846 steps=  637 RMS= 0.79356E-03 Markov E=    -397.4709733     t=   127801.2
Qu      32214 E=     -397.6630887989 steps=  647 RMS= 0.94277E-03 Markov E=    -397.4709733     t=   127803.8
Qu      32215 E=     -388.4641514024 steps=  592 RMS= 0.95895E-03 Markov E=    -397.6630888     t=   127806.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32216  did not converge
Qu      32216 E=     -385.5798150038 steps=  993 RMS= 0.66583E-01 Markov E=    -397.6630888     t=   127810.4
Qu      32217 E=     -397.6630952125 steps=  539 RMS= 0.80452E-03 Markov E=    -397.6630888     t=   127812.4
Qu      32218 E=     -396.7661608690 steps=  739 RMS= 0.97479E-03 Markov E=    -397.6630952     t=   127815.4
Qu      32219 E=     -374.9159350594 steps=  704 RMS= 0.90344E-03 Markov E=    -397.6630952     t=   127818.0
Qu      32220 E=     -384.2205523594 steps=  925 RMS= 0.67311E-03 Markov E=    -397.6630952     t=   127821.9
Qu      32221 E=     -379.5930144606 steps=  791 RMS= 0.97088E-03 Markov E=    -397.6630952     t=   127825.2
Qu      32222 E=     2109.6542918661 steps=  777 RMS= 0.92933E-03 Markov E=    -397.6630952     t=   127828.3
Qu      32223 E=     3281.4053145376 steps=  953 RMS= 0.93465E-03 Markov E=    -397.6630952     t=   127832.3
Qu      32224 E=     -385.7577774092 steps=  553 RMS= 0.85153E-03 Markov E=    -397.6630952     t=   127834.3
Qu      32225 E=     -388.0795211980 steps=  946 RMS= 0.92305E-03 Markov E=    -397.6630952     t=   127838.4
Qu      32226 E=     -389.3234594692 steps=  877 RMS= 0.94708E-03 Markov E=    -397.6630952     t=   127842.2
Qu      32227 E=     -390.2466708446 steps=  849 RMS= 0.93153E-03 Markov E=    -397.6630952     t=   127845.8
Qu      32228 E=     -386.9694818441 steps=  678 RMS= 0.90738E-03 Markov E=    -397.6630952     t=   127848.6
Qu      32229 E=     -373.0632353308 steps=  770 RMS= 0.81153E-03 Markov E=    -397.6630952     t=   127851.6
Qu      32230 E=     -388.3623746588 steps=  580 RMS= 0.86361E-03 Markov E=    -397.6630952     t=   127853.7
Qu      32231 E=     -393.9148890683 steps=  892 RMS= 0.81136E-03 Markov E=    -397.6630952     t=   127857.7
Qu      32232 E=     -377.5034981523 steps=  822 RMS= 0.69661E-03 Markov E=    -397.6630952     t=   127861.0
Qu      32233 E=     -382.7010202169 steps=  736 RMS= 0.58466E-03 Markov E=    -397.6630952     t=   127864.1
Qu      32234 E=     -392.0274892864 steps= 1298 RMS= 0.71619E-03 Markov E=    -397.6630952     t=   127870.1
WARNING - Quench   32235  did not converge
Qu      32235 E=   605380.4096252294 steps=10000 RMS=  1.6830     Markov E=    -397.6630952     t=   127926.2
Qu      32236 E=     -397.6630831667 steps=  403 RMS= 0.93484E-03 Markov E=    -397.6630952     t=   127927.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32237  did not converge
Qu      32237 E=     -385.3704069484 steps=  998 RMS= 0.87178E-02 Markov E=    -397.6630832     t=   127931.7
Qu      32238 E=     -395.1279398031 steps=  789 RMS= 0.90846E-03 Markov E=    -397.6630832     t=   127934.9
Qu      32239 E=     2793.0387426295 steps= 1155 RMS= 0.88873E-03 Markov E=    -397.6630832     t=   127940.2
Qu      32240 E=     -392.3763026650 steps=  596 RMS= 0.93514E-03 Markov E=    -397.6630832     t=   127942.4
Qu      32241 E=     3286.4569283642 steps=  964 RMS= 0.77927E-03 Markov E=    -397.6630832     t=   127946.5
Qu      32242 E=     -389.3430303166 steps= 1121 RMS= 0.69825E-03 Markov E=    -397.6630832     t=   127951.4
Qu      32243 E=     -392.8278439767 steps=  601 RMS= 0.97199E-03 Markov E=    -397.6630832     t=   127953.7
Qu      32244 E=     -395.1506313116 steps=  870 RMS= 0.74873E-03 Markov E=    -397.6630832     t=   127957.4
Qu      32245 E=     2087.7091999397 steps=  641 RMS= 0.96035E-03 Markov E=    -397.6630832     t=   127959.9
Qu      32246 E=     -382.7049992711 steps=  906 RMS= 0.92015E-03 Markov E=    -397.6630832     t=   127963.7
Qu      32247 E=     -385.3986389387 steps= 1032 RMS= 0.96637E-03 Markov E=    -397.6630832     t=   127968.3
Qu      32248 E=     3289.2176772218 steps=  900 RMS= 0.82156E-03 Markov E=    -397.6630832     t=   127972.1
Qu      32249 E=     -397.5385628915 steps=  444 RMS= 0.88357E-03 Markov E=    -397.6630832     t=   127973.5
Qu      32250 E=     -389.3907923307 steps=  680 RMS= 0.96341E-03 Markov E=    -397.5385629     t=   127976.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      32251 E=     -392.5848996759 steps=  780 RMS= 0.78242E-03 Markov E=    -397.5385629     t=   127979.5
Qu      32252 E=     -397.5207347615 steps=  531 RMS= 0.93696E-03 Markov E=    -397.5385629     t=   127981.4
Qu      32253 E=     -387.1333750976 steps= 1049 RMS= 0.76078E-03 Markov E=    -397.5207348     t=   127986.2
Qu      32254 E=     -383.0256157870 steps=  721 RMS= 0.98980E-03 Markov E=    -397.5207348     t=   127989.1
Qu      32255 E=     -386.8075994416 steps=  845 RMS= 0.61288E-03 Markov E=    -397.5207348     t=   127992.8
Qu      32256 E=     -392.0036443131 steps=  589 RMS= 0.99008E-03 Markov E=    -397.5207348     t=   127995.0
Qu      32257 E=     -389.7564758394 steps= 1277 RMS= 0.81800E-03 Markov E=    -397.5207348     t=   128001.0
Qu      32258 E=     1574.2848457715 steps=  873 RMS= 0.97110E-03 Markov E=    -397.5207348     t=   128004.7
Qu      32259 E=     -397.5210330593 steps=  470 RMS= 0.81873E-03 Markov E=    -397.5207348     t=   128006.2
Qu      32260 E=     -397.5750924163 steps=  751 RMS= 0.90642E-03 Markov E=    -397.5210331     t=   128009.3
Qu      32261 E=     -384.2185543248 steps=  650 RMS= 0.89000E-03 Markov E=    -397.5750924     t=   128011.8
Qu      32262 E=     -397.2519013256 steps=  589 RMS= 0.90845E-03 Markov E=    -397.5750924     t=   128014.1
Qu      32263 E=     -397.2518570632 steps=  505 RMS= 0.83977E-03 Markov E=    -397.2519013     t=   128015.9
Qu      32264 E=     -394.9764029955 steps=  863 RMS= 0.91083E-03 Markov E=    -397.2518571     t=   128019.5
Qu      32265 E=     -389.1464431714 steps=  604 RMS= 0.81849E-03 Markov E=    -394.9764030     t=   128021.8
Qu      32266 E=     -395.0526981694 steps=  368 RMS= 0.99164E-03 Markov E=    -394.9764030     t=   128022.8
Qu      32267 E=     -401.7710499089 steps=  618 RMS= 0.91201E-03 Markov E=    -395.0526982     t=   128025.2
Qu      32268 E=     -399.8368940637 steps=  698 RMS= 0.65113E-03 Markov E=    -401.7710499     t=   128028.0
Qu      32269 E=     -401.7402844608 steps=  654 RMS= 0.95944E-03 Markov E=    -401.7710499     t=   128030.6
Qu      32270 E=     -400.5058374245 steps=  411 RMS= 0.72019E-03 Markov E=    -401.7402845     t=   128031.9
Qu      32271 E=     -382.7659051719 steps=  862 RMS= 0.63444E-03 Markov E=    -401.7402845     t=   128035.6
WARNING - Quench   32272  did not converge
Qu      32272 E=   402235.8605899351 steps=10000 RMS= 0.39178     Markov E=    -401.7402845     t=   128090.5
Qu      32273 E=     -381.3276734683 steps=  906 RMS= 0.81265E-03 Markov E=    -401.7402845     t=   128094.2
Qu      32274 E=     -400.3312992030 steps= 1161 RMS= 0.95666E-03 Markov E=    -401.7402845     t=   128099.4
Qu      32275 E=     3277.0039008484 steps=  749 RMS= 0.84056E-03 Markov E=    -400.3312992     t=   128102.4
Qu      32276 E=     -387.6470676823 steps=  414 RMS= 0.81573E-03 Markov E=    -400.3312992     t=   128103.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32277  did not converge
Qu      32277 E=   559366.2860154900 steps= 7130 RMS= 0.19088E-01 Markov E=    -400.3312992     t=   128143.6
Qu      32278 E=     -389.9857041968 steps= 1280 RMS= 0.73441E-03 Markov E=    -400.3312992     t=   128149.5
Qu      32279 E=     3311.3788325583 steps=  967 RMS= 0.55266E-03 Markov E=    -400.3312992     t=   128153.6
Qu      32280 E=     -400.3313352583 steps=  898 RMS= 0.84551E-03 Markov E=    -400.3312992     t=   128157.4
WARNING - Quench   32281  did not converge
Qu      32281 E=   996055.7644141288 steps=10000 RMS= 0.95602     Markov E=    -400.3313353     t=   128211.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32282  did not converge
Qu      32282 E=  1713534.5505456420 steps= 7151 RMS= 0.19517E-01 Markov E=    -400.3313353     t=   128250.3
Qu      32283 E=     -401.7478028697 steps=  923 RMS= 0.65566E-03 Markov E=    -400.3313353     t=   128254.2
Qu      32284 E=     -394.9548611757 steps=  639 RMS= 0.88787E-03 Markov E=    -401.7478029     t=   128256.5
Qu      32285 E=     -401.6675789489 steps=  827 RMS= 0.48081E-03 Markov E=    -401.7478029     t=   128259.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32286  did not converge
Qu      32286 E=   405155.7963256060 steps= 7537 RMS= 0.82108E-02 Markov E=    -401.6675789     t=   128299.5
Qu      32287 E=     -393.8604262987 steps=  649 RMS= 0.82062E-03 Markov E=    -401.6675789     t=   128302.0
Qu      32288 E=     2089.1746479774 steps=  792 RMS= 0.80907E-03 Markov E=    -401.6675789     t=   128305.2
Qu      32289 E=     -379.7764506589 steps=  556 RMS= 0.93493E-03 Markov E=    -401.6675789     t=   128307.1
Qu      32290 E=     -402.7756480584 steps=  759 RMS= 0.96573E-03 Markov E=    -401.6675789     t=   128310.1
Qu      32291 E=     -403.5389552575 steps=  664 RMS= 0.89820E-03 Markov E=    -402.7756481     t=   128312.7
Qu      32292 E=     -394.0716536984 steps=  805 RMS= 0.97151E-03 Markov E=    -403.5389553     t=   128316.1
Qu      32293 E=     1680.2157729010 steps= 1089 RMS= 0.92338E-03 Markov E=    -403.5389553     t=   128321.0
Qu      32294 E=     -400.3040558128 steps=  869 RMS= 0.89070E-03 Markov E=    -403.5389553     t=   128324.6
Qu      32295 E=     -403.5385874371 steps=  555 RMS= 0.94268E-03 Markov E=    -403.5389553     t=   128326.6
Qu      32296 E=     -388.6128130732 steps=  928 RMS= 0.94989E-03 Markov E=    -403.5385874     t=   128330.4
Qu      32297 E=     -401.2660529486 steps=  656 RMS= 0.74509E-03 Markov E=    -403.5385874     t=   128332.9
Qu      32298 E=     -379.1935355685 steps= 1111 RMS= 0.95501E-03 Markov E=    -401.2660529     t=   128338.0
Qu      32299 E=     -397.4451939062 steps=  502 RMS= 0.82920E-03 Markov E=    -401.2660529     t=   128339.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32300  did not converge
Qu      32300 E=     -400.4025713520 steps=  993 RMS= 0.18619E-01 Markov E=    -401.2660529     t=   128344.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      32301 E=     -401.6477400929 steps=  526 RMS= 0.60608E-03 Markov E=    -400.4025714     t=   128346.0
Qu      32302 E=     2963.6470876876 steps=  607 RMS= 0.97108E-03 Markov E=    -401.6477401     t=   128348.2
Qu      32303 E=     -394.7702178723 steps=  916 RMS= 0.95821E-03 Markov E=    -401.6477401     t=   128351.9
Qu      32304 E=     -399.2967527226 steps=  555 RMS= 0.98276E-03 Markov E=    -401.6477401     t=   128353.9
Qu      32305 E=     -388.2581452034 steps=  750 RMS= 0.70713E-03 Markov E=    -401.6477401     t=   128356.8
Qu      32306 E=     -401.6476603633 steps=  375 RMS= 0.78340E-03 Markov E=    -401.6477401     t=   128357.9
Qu      32307 E=     -401.2432162283 steps=  712 RMS= 0.96764E-03 Markov E=    -401.6476604     t=   128360.7
Qu      32308 E=     -398.9745974534 steps=  724 RMS= 0.89168E-03 Markov E=    -401.6476604     t=   128363.5
Qu      32309 E=     -387.3217587278 steps=  758 RMS= 0.92188E-03 Markov E=    -398.9745975     t=   128366.5
Qu      32310 E=     -384.5439270594 steps=  701 RMS= 0.81637E-03 Markov E=    -398.9745975     t=   128369.1
Qu      32311 E=     -390.0066515019 steps=  569 RMS= 0.86896E-03 Markov E=    -398.9745975     t=   128371.1
Qu      32312 E=     -393.0577483464 steps=  919 RMS= 0.83383E-03 Markov E=    -398.9745975     t=   128374.9
Qu      32313 E=     -393.3350200245 steps=  888 RMS= 0.71809E-03 Markov E=    -398.9745975     t=   128378.6
Qu      32314 E=     -396.9596560893 steps=  688 RMS= 0.76751E-03 Markov E=    -398.9745975     t=   128381.2
Qu      32315 E=     -381.2645454005 steps=  865 RMS= 0.78843E-03 Markov E=    -396.9596561     t=   128384.7
Qu      32316 E=     -403.3139546929 steps=  874 RMS= 0.80188E-03 Markov E=    -396.9596561     t=   128388.2
Qu      32317 E=     -392.9683206261 steps=  833 RMS= 0.87288E-03 Markov E=    -403.3139547     t=   128391.5
Qu      32318 E=     -397.6506466449 steps=  965 RMS= 0.73214E-03 Markov E=    -403.3139547     t=   128395.5
Qu      32319 E=     3284.2395169683 steps=  892 RMS= 0.62317E-03 Markov E=    -403.3139547     t=   128399.3
Qu      32320 E=     -388.8559123081 steps=  715 RMS= 0.84225E-03 Markov E=    -403.3139547     t=   128402.1
Qu      32321 E=     -403.5404813022 steps=  720 RMS= 0.78902E-03 Markov E=    -403.3139547     t=   128405.0
Qu      32322 E=     2095.9111675172 steps=  689 RMS= 0.97194E-03 Markov E=    -403.5404813     t=   128407.7
Qu      32323 E=     -403.7693605016 steps=  553 RMS= 0.89271E-03 Markov E=    -403.5404813     t=   128409.6
Qu      32324 E=     -403.5404862187 steps=  496 RMS= 0.94972E-03 Markov E=    -403.7693605     t=   128411.3
Qu      32325 E=     -396.9594406867 steps=  525 RMS= 0.92851E-03 Markov E=    -403.5404862     t=   128413.1
Qu      32326 E=     -399.2172592402 steps=  890 RMS= 0.97069E-03 Markov E=    -403.5404862     t=   128416.8
Qu      32327 E=     -403.5404506601 steps=  372 RMS= 0.92513E-03 Markov E=    -403.5404862     t=   128417.9
Qu      32328 E=     -381.0306270731 steps=  745 RMS= 0.79631E-03 Markov E=    -403.5404507     t=   128420.7
Qu      32329 E=     -393.2565954268 steps=  956 RMS= 0.89509E-03 Markov E=    -403.5404507     t=   128424.8
Qu      32330 E=     -387.9191674177 steps= 1160 RMS= 0.95567E-03 Markov E=    -403.5404507     t=   128429.9
Qu      32331 E=     -403.3216034170 steps=  417 RMS= 0.96617E-03 Markov E=    -403.5404507     t=   128431.2
Qu      32332 E=     -400.8806616739 steps=  808 RMS= 0.90794E-03 Markov E=    -403.5404507     t=   128434.6
Qu      32333 E=     -405.9221968622 steps=  417 RMS= 0.81558E-03 Markov E=    -403.5404507     t=   128435.9
Qu      32334 E=     -405.9568176184 steps=  405 RMS= 0.86567E-03 Markov E=    -405.9221969     t=   128437.1
Qu      32335 E=     -393.7926814612 steps=  818 RMS= 0.93503E-03 Markov E=    -405.9568176     t=   128440.4
Qu      32336 E=     -388.8907670090 steps=  633 RMS= 0.76771E-03 Markov E=    -405.9568176     t=   128442.8
Qu      32337 E=     -398.1170925015 steps=  734 RMS= 0.96679E-03 Markov E=    -405.9568176     t=   128445.7
Qu      32338 E=     -405.6381043258 steps=  782 RMS= 0.63517E-03 Markov E=    -405.9568176     t=   128448.8
Qu      32339 E=     -405.9568291170 steps=  460 RMS= 0.84325E-03 Markov E=    -405.6381043     t=   128450.3
Qu      32340 E=     -402.6214551991 steps=  711 RMS= 0.98628E-03 Markov E=    -405.9568291     t=   128453.1
Qu      32341 E=     -405.9568315792 steps=  455 RMS= 0.86909E-03 Markov E=    -405.9568291     t=   128454.5
Qu      32342 E=     -405.9568321926 steps=  549 RMS= 0.86326E-03 Markov E=    -405.9568316     t=   128456.4
WARNING - Quench   32343  did not converge
Qu      32343 E=  1341119.7243789870 steps=10000 RMS=  2.1736     Markov E=    -405.9568322     t=   128510.9
Qu      32344 E=     -390.4976124525 steps=  491 RMS= 0.92942E-03 Markov E=    -405.9568322     t=   128512.6
Qu      32345 E=     -405.9568136138 steps=  481 RMS= 0.98507E-03 Markov E=    -405.9568322     t=   128514.2
Qu      32346 E=     -390.0562227325 steps=  466 RMS= 0.87320E-03 Markov E=    -405.9568136     t=   128515.7
Qu      32347 E=     -384.2985979378 steps=  608 RMS= 0.92958E-03 Markov E=    -405.9568136     t=   128517.9
Qu      32348 E=     -405.9221743359 steps=  405 RMS= 0.82220E-03 Markov E=    -405.9568136     t=   128519.1
Qu      32349 E=     -383.3063931519 steps=  812 RMS= 0.84321E-03 Markov E=    -405.9221743     t=   128522.4
Qu      32350 E=     -389.6926085341 steps=  975 RMS= 0.76375E-03 Markov E=    -405.9221743     t=   128526.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      32351 E=     -388.8046544735 steps=  589 RMS= 0.66555E-03 Markov E=    -405.9221743     t=   128528.5
Qu      32352 E=     -389.8468461778 steps=  705 RMS= 0.81545E-03 Markov E=    -405.9221743     t=   128531.3
Qu      32353 E=     -385.4633236152 steps= 1229 RMS= 0.48153E-03 Markov E=    -405.9221743     t=   128536.8
Qu      32354 E=     -380.0152860555 steps=  700 RMS= 0.97732E-03 Markov E=    -405.9221743     t=   128539.5
Qu      32355 E=     -389.2390983307 steps=  777 RMS= 0.83766E-03 Markov E=    -405.9221743     t=   128542.6
Qu      32356 E=     -405.9568312328 steps=  582 RMS= 0.87026E-03 Markov E=    -405.9221743     t=   128544.8
Qu      32357 E=     -400.1844135346 steps=  880 RMS= 0.66227E-03 Markov E=    -405.9568312     t=   128548.6
Qu      32358 E=     -397.6489181632 steps=  607 RMS= 0.89672E-03 Markov E=    -405.9568312     t=   128550.9
Qu      32359 E=     -398.8464166659 steps=  902 RMS= 0.65791E-03 Markov E=    -405.9568312     t=   128554.6
Qu      32360 E=     -392.0665677623 steps=  855 RMS= 0.79874E-03 Markov E=    -405.9568312     t=   128558.1
Qu      32361 E=     -387.5508341895 steps=  744 RMS= 0.88195E-03 Markov E=    -405.9568312     t=   128561.1
Qu      32362 E=     -383.9174115332 steps=  905 RMS= 0.92568E-03 Markov E=    -405.9568312     t=   128565.0
Qu      32363 E=     -373.4456413007 steps=  825 RMS= 0.96804E-03 Markov E=    -405.9568312     t=   128568.5
Qu      32364 E=     -403.7693443383 steps=  593 RMS= 0.98604E-03 Markov E=    -405.9568312     t=   128570.7
Qu      32365 E=     -398.8065243069 steps=  894 RMS= 0.95787E-03 Markov E=    -405.9568312     t=   128574.4
Qu      32366 E=     -399.4467906645 steps=  655 RMS= 0.95400E-03 Markov E=    -405.9568312     t=   128577.0
Qu      32367 E=     -399.6873883544 steps=  824 RMS= 0.84591E-03 Markov E=    -405.9568312     t=   128580.3
Qu      32368 E=     -405.9706570347 steps=  634 RMS= 0.97623E-03 Markov E=    -405.9568312     t=   128582.7
Qu      32369 E=     -388.9068708920 steps=  746 RMS= 0.59933E-03 Markov E=    -405.9706570     t=   128585.7
Qu      32370 E=     -405.9568342105 steps=  582 RMS= 0.85841E-03 Markov E=    -405.9706570     t=   128587.8
Qu      32371 E=     -394.3126479525 steps=  698 RMS= 0.94393E-03 Markov E=    -405.9568342     t=   128590.6
Qu      32372 E=     -405.9568129145 steps=  502 RMS= 0.87444E-03 Markov E=    -405.9568342     t=   128592.3
Qu      32373 E=     -397.1460416088 steps=  705 RMS= 0.98659E-03 Markov E=    -405.9568129     t=   128595.0
Qu      32374 E=     -405.9568054166 steps=  553 RMS= 0.98975E-03 Markov E=    -405.9568129     t=   128597.0
Qu      32375 E=     -383.9820878734 steps=  831 RMS= 0.60762E-03 Markov E=    -405.9568054     t=   128600.5
Qu      32376 E=     -385.7763454209 steps=  581 RMS= 0.73940E-03 Markov E=    -405.9568054     t=   128602.7
Qu      32377 E=     -391.2780241727 steps=  672 RMS= 0.84548E-03 Markov E=    -405.9568054     t=   128605.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32378  did not converge
Qu      32378 E=     3286.3599987193 steps=  992 RMS= 0.22729E-01 Markov E=    -405.9568054     t=   128609.7
Qu      32379 E=     -387.8381921580 steps=  807 RMS= 0.70012E-03 Markov E=    -405.9568054     t=   128613.0
Qu      32380 E=     3300.1171008274 steps=  991 RMS= 0.93087E-03 Markov E=    -405.9568054     t=   128617.3
Qu      32381 E=     -399.2022473415 steps=  970 RMS= 0.84011E-03 Markov E=    -405.9568054     t=   128621.4
Qu      32382 E=     -397.1509343841 steps=  492 RMS= 0.89720E-03 Markov E=    -405.9568054     t=   128623.1
Qu      32383 E=     -400.7135032997 steps= 1202 RMS= 0.98794E-03 Markov E=    -405.9568054     t=   128628.4
Qu      32384 E=     -395.4211789950 steps=  696 RMS= 0.76447E-03 Markov E=    -405.9568054     t=   128631.0
Qu      32385 E=     -388.9759076542 steps=  629 RMS= 0.78640E-03 Markov E=    -405.9568054     t=   128633.4
Qu      32386 E=     -398.2341160160 steps=  558 RMS= 0.91865E-03 Markov E=    -405.9568054     t=   128635.3
Qu      32387 E=     -405.9568250312 steps=  512 RMS= 0.99834E-03 Markov E=    -405.9568054     t=   128637.1
Qu      32388 E=     -396.6872655934 steps=  788 RMS= 0.81531E-03 Markov E=    -405.9568250     t=   128640.3
Qu      32389 E=     -398.2369282136 steps=  716 RMS= 0.87737E-03 Markov E=    -405.9568250     t=   128643.1
Qu      32390 E=     -389.0568546729 steps=  755 RMS= 0.83222E-03 Markov E=    -405.9568250     t=   128646.0
Qu      32391 E=     -401.6922981006 steps=  730 RMS= 0.75509E-03 Markov E=    -405.9568250     t=   128648.9
Qu      32392 E=     -400.7903555829 steps=  570 RMS= 0.79777E-03 Markov E=    -405.9568250     t=   128651.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32393  did not converge
Qu      32393 E=     3276.4285642456 steps=  993 RMS= 0.60523E-02 Markov E=    -405.9568250     t=   128655.4
Qu      32394 E=     -384.7038294174 steps=  722 RMS= 0.81697E-03 Markov E=    -405.9568250     t=   128658.2
Qu      32395 E=     -400.4924422320 steps=  640 RMS= 0.61016E-03 Markov E=    -405.9568250     t=   128660.6
Qu      32396 E=     -396.1210111619 steps=  906 RMS= 0.90228E-03 Markov E=    -405.9568250     t=   128664.5
Qu      32397 E=     -395.1373431820 steps=  636 RMS= 0.94663E-03 Markov E=    -405.9568250     t=   128666.9
Qu      32398 E=     -398.2341265961 steps=  742 RMS= 0.64100E-03 Markov E=    -405.9568250     t=   128669.9
Qu      32399 E=     -392.4718059615 steps=  568 RMS= 0.69878E-03 Markov E=    -405.9568250     t=   128671.9
Qu      32400 E=     -401.8062351081 steps=  527 RMS= 0.95164E-03 Markov E=    -405.9568250     t=   128673.8
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      32401 E=     -389.3434337625 steps=  604 RMS= 0.89218E-03 Markov E=    -405.9568250     t=   128676.1
Qu      32402 E=     -403.6803988886 steps=  459 RMS= 0.77311E-03 Markov E=    -405.9568250     t=   128677.6
Qu      32403 E=     -399.7051873376 steps=  794 RMS= 0.78570E-03 Markov E=    -405.9568250     t=   128680.8
Qu      32404 E=     -385.7383926152 steps=  967 RMS= 0.73287E-03 Markov E=    -405.9568250     t=   128684.6
Qu      32405 E=     -405.7755967846 steps=  491 RMS= 0.96581E-03 Markov E=    -405.9568250     t=   128686.3
Qu      32406 E=     -403.2194533035 steps=  613 RMS= 0.89806E-03 Markov E=    -405.7755968     t=   128688.5
Qu      32407 E=     -396.6983929951 steps=  727 RMS= 0.95764E-03 Markov E=    -405.7755968     t=   128691.4
Qu      32408 E=     -405.7755740707 steps=  438 RMS= 0.96853E-03 Markov E=    -405.7755968     t=   128692.8
Qu      32409 E=     -388.4141071010 steps=  566 RMS= 0.66998E-03 Markov E=    -405.7755741     t=   128694.9
Qu      32410 E=     -390.4703217884 steps=  615 RMS= 0.92872E-03 Markov E=    -405.7755741     t=   128697.2
Qu      32411 E=     -386.2819929645 steps=  729 RMS= 0.91693E-03 Markov E=    -405.7755741     t=   128700.0
Qu      32412 E=     2106.0260295213 steps= 1043 RMS= 0.97917E-03 Markov E=    -405.7755741     t=   128704.7
Qu      32413 E=     -405.7755808253 steps=  573 RMS= 0.93084E-03 Markov E=    -405.7755741     t=   128706.8
Qu      32414 E=     -387.0938394663 steps=  884 RMS= 0.55437E-03 Markov E=    -405.7755808     t=   128710.5
Qu      32415 E=     -405.7756038060 steps=  544 RMS= 0.88297E-03 Markov E=    -405.7755808     t=   128712.4
Qu      32416 E=     -389.2131006846 steps=  808 RMS= 0.87395E-03 Markov E=    -405.7756038     t=   128715.6
Qu      32417 E=     -396.8101696416 steps=  666 RMS= 0.88775E-03 Markov E=    -405.7756038     t=   128718.1
Qu      32418 E=     -374.0141636347 steps=  734 RMS= 0.82374E-03 Markov E=    -405.7756038     t=   128720.8
Qu      32419 E=     -383.8588217668 steps=  961 RMS= 0.56828E-03 Markov E=    -405.7756038     t=   128725.0
Qu      32420 E=     -392.1972163463 steps=  576 RMS= 0.92126E-03 Markov E=    -405.7756038     t=   128727.0
Qu      32421 E=     -383.9888707523 steps=  741 RMS= 0.82132E-03 Markov E=    -405.7756038     t=   128729.9
Qu      32422 E=     -398.3868413342 steps=  826 RMS= 0.98800E-03 Markov E=    -405.7756038     t=   128733.3
Qu      32423 E=     -386.2797278608 steps=  640 RMS= 0.93075E-03 Markov E=    -405.7756038     t=   128735.8
Qu      32424 E=     -403.6547617813 steps=  685 RMS= 0.72998E-03 Markov E=    -405.7756038     t=   128738.4
Qu      32425 E=     -379.8548383057 steps=  993 RMS= 0.80250E-03 Markov E=    -405.7756038     t=   128742.7
Qu      32426 E=     -385.4680029825 steps=  699 RMS= 0.90908E-03 Markov E=    -405.7756038     t=   128745.4
Qu      32427 E=     -373.6375104598 steps=  633 RMS= 0.84390E-03 Markov E=    -405.7756038     t=   128747.8
Qu      32428 E=     -405.7882989542 steps=  459 RMS= 0.94615E-03 Markov E=    -405.7756038     t=   128749.3
Qu      32429 E=     -400.3658896514 steps=  433 RMS= 0.62898E-03 Markov E=    -405.7882990     t=   128750.6
Qu      32430 E=     -391.8411136854 steps=  831 RMS= 0.73349E-03 Markov E=    -405.7882990     t=   128754.1
Qu      32431 E=     -380.4322655454 steps=  806 RMS= 0.89240E-03 Markov E=    -405.7882990     t=   128757.3
Qu      32432 E=     3282.2420550279 steps= 1101 RMS= 0.93806E-03 Markov E=    -405.7882990     t=   128762.2
Qu      32433 E=     -400.2477692734 steps=  569 RMS= 0.84296E-03 Markov E=    -405.7882990     t=   128764.2
Qu      32434 E=     -405.5045914413 steps=  500 RMS= 0.88070E-03 Markov E=    -405.7882990     t=   128765.9
Qu      32435 E=     -398.8344323379 steps=  918 RMS= 0.51019E-03 Markov E=    -405.5045914     t=   128769.6
Qu      32436 E=     -405.0397868518 steps=  523 RMS= 0.86696E-03 Markov E=    -405.5045914     t=   128771.5
Qu      32437 E=     -405.4480637178 steps=  547 RMS= 0.88420E-03 Markov E=    -405.5045914     t=   128773.4
Qu      32438 E=     -388.5733586814 steps=  714 RMS= 0.95149E-03 Markov E=    -405.4480637     t=   128776.2
Qu      32439 E=     -400.6707332802 steps=  792 RMS= 0.61452E-03 Markov E=    -405.4480637     t=   128779.4
Qu      32440 E=     -405.5045833668 steps=  516 RMS= 0.93652E-03 Markov E=    -405.4480637     t=   128781.2
Qu      32441 E=     -399.5153062212 steps=  692 RMS= 0.92453E-03 Markov E=    -405.5045834     t=   128783.9
Qu      32442 E=     -388.0217896462 steps= 1279 RMS= 0.75945E-03 Markov E=    -405.5045834     t=   128789.7
Qu      32443 E=     -405.0002646060 steps=  544 RMS= 0.86017E-03 Markov E=    -405.5045834     t=   128791.6
Qu      32444 E=     -405.0404163073 steps=  506 RMS= 0.89273E-03 Markov E=    -405.5045834     t=   128793.3
WARNING - Quench   32445  did not converge
Qu      32445 E=  1821949.6141152670 steps=10000 RMS=  19.444     Markov E=    -405.5045834     t=   128847.7
Qu      32446 E=     -405.5045940537 steps=  420 RMS= 0.94527E-03 Markov E=    -405.5045834     t=   128849.0
Qu      32447 E=     -401.8095652572 steps=  706 RMS= 0.96007E-03 Markov E=    -405.5045941     t=   128851.9
Qu      32448 E=     -398.8845559545 steps= 1004 RMS= 0.74515E-03 Markov E=    -405.5045941     t=   128856.2
Qu      32449 E=     -385.0111958413 steps= 1132 RMS= 0.84051E-03 Markov E=    -405.5045941     t=   128860.9
Qu      32450 E=     -384.9578170386 steps= 1087 RMS= 0.88592E-03 Markov E=    -405.5045941     t=   128865.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      32451 E=   146664.8315757353 steps= 4893 RMS= 0.93826E-03 Markov E=    -405.5045941     t=   128891.2
Qu      32452 E=     -405.5045970162 steps=  459 RMS= 0.99704E-03 Markov E=    -405.5045941     t=   128892.7
Qu      32453 E=     -402.9849304090 steps=  512 RMS= 0.90835E-03 Markov E=    -405.5045970     t=   128894.5
Qu      32454 E=     -405.4021529119 steps=  704 RMS= 0.89511E-03 Markov E=    -405.5045970     t=   128897.2
Qu      32455 E=     -390.1107417364 steps=  663 RMS= 0.99148E-03 Markov E=    -405.4021529     t=   128899.7
Qu      32456 E=     -385.8302281665 steps=  817 RMS= 0.85486E-03 Markov E=    -405.4021529     t=   128903.0
Qu      32457 E=     -404.9921118872 steps=  796 RMS= 0.58150E-03 Markov E=    -405.4021529     t=   128906.2
Qu      32458 E=     -398.1862571532 steps=  488 RMS= 0.93793E-03 Markov E=    -404.9921119     t=   128907.8
Qu      32459 E=     -403.0638925695 steps=  785 RMS= 0.82910E-03 Markov E=    -404.9921119     t=   128910.9
Qu      32460 E=     -405.0397786688 steps=  393 RMS= 0.77787E-03 Markov E=    -404.9921119     t=   128912.1
Qu      32461 E=     -394.8804348605 steps=  762 RMS= 0.46632E-03 Markov E=    -405.0397787     t=   128915.1
Qu      32462 E=     -383.9192301123 steps=  748 RMS= 0.77541E-03 Markov E=    -405.0397787     t=   128918.0
Qu      32463 E=     -386.3568338024 steps=  731 RMS= 0.98825E-03 Markov E=    -405.0397787     t=   128920.8
Qu      32464 E=     -390.7225882415 steps=  528 RMS= 0.98903E-03 Markov E=    -405.0397787     t=   128922.6
Qu      32465 E=     -405.5046401422 steps=  563 RMS= 0.83990E-03 Markov E=    -405.0397787     t=   128924.6
Qu      32466 E=     -405.5204555561 steps=  699 RMS= 0.70581E-03 Markov E=    -405.5046401     t=   128927.3
Qu      32467 E=     -394.1769095170 steps=  699 RMS= 0.70233E-03 Markov E=    -405.5204556     t=   128930.1
Qu      32468 E=     -393.0540603471 steps=  932 RMS= 0.80522E-03 Markov E=    -405.5204556     t=   128933.9
Qu      32469 E=     -364.5795020596 steps=  837 RMS= 0.72448E-03 Markov E=    -405.5204556     t=   128937.3
Qu      32470 E=     -401.1716840594 steps=  848 RMS= 0.74167E-03 Markov E=    -405.5204556     t=   128940.8
Qu      32471 E=     -395.8500677861 steps=  565 RMS= 0.78915E-03 Markov E=    -405.5204556     t=   128942.8
Qu      32472 E=     -398.1049721038 steps=  659 RMS= 0.98606E-03 Markov E=    -405.5204556     t=   128945.3
Qu      32473 E=     -405.5045506253 steps=  712 RMS= 0.93918E-03 Markov E=    -405.5204556     t=   128948.1
Qu      32474 E=     -405.0002955064 steps=  666 RMS= 0.95805E-03 Markov E=    -405.5045506     t=   128950.7
Qu      32475 E=     -386.6712402913 steps=  790 RMS= 0.78163E-03 Markov E=    -405.0002955     t=   128953.9
Qu      32476 E=     -402.4826020604 steps=  519 RMS= 0.91131E-03 Markov E=    -405.0002955     t=   128955.6
Qu      32477 E=     -396.4810176741 steps=  711 RMS= 0.90592E-03 Markov E=    -405.0002955     t=   128958.4
Qu      32478 E=     -374.8908860721 steps= 1130 RMS= 0.97855E-03 Markov E=    -405.0002955     t=   128963.1
Qu      32479 E=     -396.9993856126 steps=  503 RMS= 0.82413E-03 Markov E=    -405.0002955     t=   128964.8
Qu      32480 E=     -392.6810682910 steps= 1001 RMS= 0.70455E-03 Markov E=    -405.0002955     t=   128969.1
Qu      32481 E=     -386.9947530127 steps=  882 RMS= 0.96722E-03 Markov E=    -405.0002955     t=   128972.8
Qu      32482 E=     -397.9980783852 steps=  990 RMS= 0.90137E-03 Markov E=    -405.0002955     t=   128977.1
Qu      32483 E=     -402.4826386161 steps=  691 RMS= 0.79498E-03 Markov E=    -405.0002955     t=   128979.8
Qu      32484 E=     -381.6128063022 steps= 1214 RMS= 0.99210E-03 Markov E=    -405.0002955     t=   128985.4
Qu      32485 E=     -365.1598154495 steps=  880 RMS= 0.86053E-03 Markov E=    -405.0002955     t=   128989.0
Qu      32486 E=     -400.0713189496 steps=  623 RMS= 0.97421E-03 Markov E=    -405.0002955     t=   128991.3
Qu      32487 E=     -387.3274370221 steps=  875 RMS= 0.82531E-03 Markov E=    -405.0002955     t=   128995.0
Qu      32488 E=     2088.9077119532 steps=  610 RMS= 0.82854E-03 Markov E=    -405.0002955     t=   128997.3
Qu      32489 E=     -404.5304680139 steps=  421 RMS= 0.77223E-03 Markov E=    -405.0002955     t=   128998.6
Qu      32490 E=     -403.1083102090 steps=  657 RMS= 0.93536E-03 Markov E=    -404.5304680     t=   129001.1
Qu      32491 E=     -397.1851900262 steps=  723 RMS= 0.98871E-03 Markov E=    -403.1083102     t=   129003.9
Qu      32492 E=     -394.3743621283 steps=  850 RMS= 0.97577E-03 Markov E=    -403.1083102     t=   129007.4
Qu      32493 E=     2106.1358099560 steps= 1087 RMS= 0.52407E-03 Markov E=    -403.1083102     t=   129012.1
Qu      32494 E=     -398.8421895559 steps= 1147 RMS= 0.62941E-03 Markov E=    -403.1083102     t=   129017.1
Qu      32495 E=     -403.7654638282 steps=  776 RMS= 0.97073E-03 Markov E=    -403.1083102     t=   129020.3
Qu      32496 E=     -403.7644343581 steps=  553 RMS= 0.98893E-03 Markov E=    -403.7654638     t=   129022.3
Qu      32497 E=     -403.1016109919 steps=  441 RMS= 0.94130E-03 Markov E=    -403.7644344     t=   129023.7
Qu      32498 E=     -385.6711892414 steps=  946 RMS= 0.94336E-03 Markov E=    -403.1016110     t=   129027.6
WARNING - Quench   32499  did not converge
Qu      32499 E=  1506775.7853365480 steps=10000 RMS= 0.55509     Markov E=    -403.1016110     t=   129081.0
Qu      32500 E=     -379.1353715342 steps=  857 RMS= 0.72927E-03 Markov E=    -403.1016110     t=   129084.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      32501 E=     2974.2540342381 steps= 1070 RMS= 0.97646E-03 Markov E=    -403.1016110     t=   129089.2
Qu      32502 E=     2782.1852514590 steps=  676 RMS= 0.75575E-03 Markov E=    -403.1016110     t=   129091.9
Qu      32503 E=     -385.7406434738 steps=  742 RMS= 0.98435E-03 Markov E=    -403.1016110     t=   129094.7
Qu      32504 E=     -405.0551778048 steps=  566 RMS= 0.98435E-03 Markov E=    -403.1016110     t=   129096.7
Qu      32505 E=     -398.7873271576 steps=  698 RMS= 0.60085E-03 Markov E=    -405.0551778     t=   129099.4
Qu      32506 E=     3282.7650117306 steps=  877 RMS= 0.81189E-03 Markov E=    -405.0551778     t=   129103.1
Qu      32507 E=     -366.3898025774 steps=  765 RMS= 0.82146E-03 Markov E=    -405.0551778     t=   129106.2
Qu      32508 E=     -382.7779534801 steps=  964 RMS= 0.43754E-03 Markov E=    -405.0551778     t=   129110.2
Qu      32509 E=     -399.0453123027 steps=  639 RMS= 0.75592E-03 Markov E=    -405.0551778     t=   129112.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32510  did not converge
Qu      32510 E=   602990.8674856849 steps= 7063 RMS= 0.37930E-01 Markov E=    -405.0551778     t=   129151.1
Qu      32511 E=     -397.5201631815 steps=  878 RMS= 0.95379E-03 Markov E=    -405.0551778     t=   129154.7
Qu      32512 E=     -390.3229211962 steps=  677 RMS= 0.74444E-03 Markov E=    -405.0551778     t=   129157.2
Qu      32513 E=     -404.6216183321 steps=  646 RMS= 0.97986E-03 Markov E=    -405.0551778     t=   129159.7
Qu      32514 E=     -404.3965503440 steps=  483 RMS= 0.92676E-03 Markov E=    -404.6216183     t=   129161.3
Qu      32515 E=     -404.3931504957 steps=  438 RMS= 0.99172E-03 Markov E=    -404.3965503     t=   129162.7
Qu      32516 E=     -391.3358795073 steps=  750 RMS= 0.94076E-03 Markov E=    -404.3931505     t=   129165.7
Qu      32517 E=     -401.9818878625 steps=  504 RMS= 0.91606E-03 Markov E=    -404.3931505     t=   129167.4
Qu      32518 E=     -379.2400603620 steps=  643 RMS= 0.92942E-03 Markov E=    -404.3931505     t=   129169.8
Qu      32519 E=     -398.4402054569 steps=  824 RMS= 0.85195E-03 Markov E=    -404.3931505     t=   129173.1
Qu      32520 E=     -404.3931510062 steps=  486 RMS= 0.91703E-03 Markov E=    -404.3931505     t=   129174.8
Qu      32521 E=     -399.0078676821 steps=  897 RMS= 0.88077E-03 Markov E=    -404.3931510     t=   129178.4
Qu      32522 E=     -402.9694388949 steps=  816 RMS= 0.78506E-03 Markov E=    -404.3931510     t=   129181.7
Qu      32523 E=     -395.5196652117 steps=  740 RMS= 0.91085E-03 Markov E=    -404.3931510     t=   129184.7
Qu      32524 E=     -388.5653787577 steps=  621 RMS= 0.87905E-03 Markov E=    -404.3931510     t=   129187.0
Qu      32525 E=     -404.2239782449 steps=  729 RMS= 0.99505E-03 Markov E=    -404.3931510     t=   129189.9
Qu      32526 E=     -404.2239099303 steps=  409 RMS= 0.96211E-03 Markov E=    -404.2239782     t=   129191.1
Qu      32527 E=     -402.6856927446 steps=  758 RMS= 0.99133E-03 Markov E=    -404.2239099     t=   129194.2
Qu      32528 E=     -393.9828705572 steps=  816 RMS= 0.95597E-03 Markov E=    -404.2239099     t=   129197.6
Qu      32529 E=     3283.1695660925 steps= 1136 RMS= 0.88153E-03 Markov E=    -404.2239099     t=   129202.6
Qu      32530 E=     -404.6216219645 steps= 1244 RMS= 0.95091E-03 Markov E=    -404.2239099     t=   129208.1
Qu      32531 E=     -386.5062746227 steps=  772 RMS= 0.93934E-03 Markov E=    -404.6216220     t=   129211.2
Qu      32532 E=     2091.4025759704 steps=  607 RMS= 0.93745E-03 Markov E=    -404.6216220     t=   129213.5
Qu      32533 E=     -389.0830641832 steps=  642 RMS= 0.96047E-03 Markov E=    -404.6216220     t=   129215.8
Qu      32534 E=     -387.4573081908 steps=  847 RMS= 0.82733E-03 Markov E=    -404.6216220     t=   129219.4
Qu      32535 E=     -389.4956984865 steps=  642 RMS= 0.85794E-03 Markov E=    -404.6216220     t=   129221.8
Qu      32536 E=     -400.2701510983 steps=  456 RMS= 0.92647E-03 Markov E=    -404.6216220     t=   129223.2
Qu      32537 E=     -385.2409472257 steps=  463 RMS= 0.90533E-03 Markov E=    -404.6216220     t=   129224.7
Qu      32538 E=     -390.0680441816 steps=  539 RMS= 0.85635E-03 Markov E=    -404.6216220     t=   129226.6
Qu      32539 E=     -390.5043085181 steps=  678 RMS= 0.94372E-03 Markov E=    -404.6216220     t=   129229.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32540  did not converge
Qu      32540 E=  1266394.0830289740 steps= 9732 RMS= 0.39585E-01 Markov E=    -404.6216220     t=   129281.0
Qu      32541 E=     -404.9105574867 steps=  591 RMS= 0.79455E-03 Markov E=    -404.6216220     t=   129283.1
Qu      32542 E=     -404.8590130653 steps=  877 RMS= 0.73757E-03 Markov E=    -404.9105575     t=   129286.8
Qu      32543 E=     -378.6139027615 steps=  719 RMS= 0.81298E-03 Markov E=    -404.8590131     t=   129289.4
Qu      32544 E=     -387.0259690266 steps=  559 RMS= 0.94469E-03 Markov E=    -404.8590131     t=   129291.4
Qu      32545 E=     -390.7215612853 steps=  685 RMS= 0.61551E-03 Markov E=    -404.8590131     t=   129294.0
Qu      32546 E=     -395.0934453442 steps=  757 RMS= 0.96563E-03 Markov E=    -404.8590131     t=   129297.1
Qu      32547 E=     2112.3529401454 steps=  733 RMS= 0.89529E-03 Markov E=    -404.8590131     t=   129300.0
Qu      32548 E=     -404.8590204668 steps=  491 RMS= 0.73015E-03 Markov E=    -404.8590131     t=   129301.6
Qu      32549 E=     2974.3953978419 steps= 1172 RMS= 0.96572E-03 Markov E=    -404.8590205     t=   129306.7
Qu      32550 E=     -399.2418073720 steps=  493 RMS= 0.99303E-03 Markov E=    -404.8590205     t=   129308.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      32551 E=     -398.0029967125 steps=  947 RMS= 0.42469E-03 Markov E=    -404.8590205     t=   129312.4
Qu      32552 E=     -374.8738224278 steps=  667 RMS= 0.91960E-03 Markov E=    -404.8590205     t=   129315.0
Qu      32553 E=     -388.9268324226 steps=  550 RMS= 0.88500E-03 Markov E=    -404.8590205     t=   129316.9
Qu      32554 E=     -404.8590254341 steps=  567 RMS= 0.88634E-03 Markov E=    -404.8590205     t=   129318.9
Qu      32555 E=     -393.6969475227 steps=  824 RMS= 0.45697E-03 Markov E=    -404.8590254     t=   129322.2
Qu      32556 E=     -398.2970823660 steps=  875 RMS= 0.81034E-03 Markov E=    -404.8590254     t=   129325.8
Qu      32557 E=     -388.6314494889 steps=  828 RMS= 0.62757E-03 Markov E=    -404.8590254     t=   129329.2
Qu      32558 E=     -403.7634751212 steps=  637 RMS= 0.92455E-03 Markov E=    -404.8590254     t=   129331.6
WARNING - Quench   32559  did not converge
Qu      32559 E=  1063992.1582443060 steps=10000 RMS=  1.2027     Markov E=    -404.8590254     t=   129387.0
Qu      32560 E=     -394.7170126567 steps=  756 RMS= 0.55940E-03 Markov E=    -404.8590254     t=   129390.1
Qu      32561 E=     -392.8319642791 steps=  956 RMS= 0.96739E-03 Markov E=    -404.8590254     t=   129394.3
Qu      32562 E=     -399.1546742147 steps=  569 RMS= 0.89888E-03 Markov E=    -404.8590254     t=   129396.5
Qu      32563 E=     -404.8589911772 steps=  446 RMS= 0.91581E-03 Markov E=    -404.8590254     t=   129397.9
Qu      32564 E=     -400.3316774055 steps=  602 RMS= 0.96960E-03 Markov E=    -404.8589912     t=   129400.3
Qu      32565 E=     -375.8553859743 steps=  735 RMS= 0.96681E-03 Markov E=    -404.8589912     t=   129403.1
Qu      32566 E=     -397.8676917135 steps=  703 RMS= 0.75511E-03 Markov E=    -404.8589912     t=   129405.9
Qu      32567 E=     -391.8305111660 steps=  481 RMS= 0.87703E-03 Markov E=    -404.8589912     t=   129407.6
Qu      32568 E=     -403.5859240624 steps=  594 RMS= 0.90376E-03 Markov E=    -404.8589912     t=   129409.8
Qu      32569 E=     -380.4692446824 steps=  900 RMS= 0.55737E-03 Markov E=    -403.5859241     t=   129413.5
Qu      32570 E=     -383.2303899877 steps=  822 RMS= 0.86289E-03 Markov E=    -403.5859241     t=   129416.8
Qu      32571 E=     -403.5907587297 steps=  517 RMS= 0.83502E-03 Markov E=    -403.5859241     t=   129418.6
Qu      32572 E=     -393.2022656246 steps=  615 RMS= 0.93822E-03 Markov E=    -403.5907587     t=   129420.9
Qu      32573 E=     -398.1970119411 steps=  608 RMS= 0.97105E-03 Markov E=    -403.5907587     t=   129423.2
Qu      32574 E=     -403.8015594909 steps=  505 RMS= 0.85570E-03 Markov E=    -403.5907587     t=   129425.0
Qu      32575 E=     -403.8015626339 steps=  535 RMS= 0.84718E-03 Markov E=    -403.8015595     t=   129426.9
Qu      32576 E=     -403.8862373293 steps=  407 RMS= 0.82304E-03 Markov E=    -403.8015626     t=   129428.1
Qu      32577 E=     -389.7912177210 steps=  955 RMS= 0.97369E-03 Markov E=    -403.8862373     t=   129432.4
Qu      32578 E=     -397.8902334902 steps=  485 RMS= 0.98661E-03 Markov E=    -403.8862373     t=   129434.1
Qu      32579 E=     -403.6747415509 steps=  518 RMS= 0.91717E-03 Markov E=    -403.8862373     t=   129435.9
Qu      32580 E=     -382.9986503199 steps=  704 RMS= 0.99130E-03 Markov E=    -403.6747416     t=   129438.6
Qu      32581 E=     -396.6344099952 steps=  838 RMS= 0.97126E-03 Markov E=    -403.6747416     t=   129442.1
Qu      32582 E=     3281.2074464801 steps=  860 RMS= 0.92639E-03 Markov E=    -403.6747416     t=   129445.8
Qu      32583 E=     -396.3287355715 steps=  764 RMS= 0.96266E-03 Markov E=    -403.6747416     t=   129449.1
Qu      32584 E=     -389.9658639128 steps=  553 RMS= 0.91788E-03 Markov E=    -403.6747416     t=   129451.1
Qu      32585 E=     -394.1746821173 steps=  489 RMS= 0.90048E-03 Markov E=    -403.6747416     t=   129452.8
Qu      32586 E=     -403.6747576786 steps=  477 RMS= 0.96743E-03 Markov E=    -403.6747416     t=   129454.4
Qu      32587 E=     -385.1599447015 steps= 1093 RMS= 0.78105E-03 Markov E=    -403.6747577     t=   129459.2
Qu      32588 E=     -403.6749138165 steps=  684 RMS= 0.75387E-03 Markov E=    -403.6747577     t=   129461.9
Qu      32589 E=     -401.7753603376 steps=  871 RMS= 0.80038E-03 Markov E=    -403.6749138     t=   129465.7
Qu      32590 E=     -404.9439566744 steps=  564 RMS= 0.90406E-03 Markov E=    -403.6749138     t=   129467.7
Qu      32591 E=     -402.5254219296 steps=  465 RMS= 0.85602E-03 Markov E=    -404.9439567     t=   129469.3
Qu      32592 E=     -401.2902041996 steps=  514 RMS= 0.88369E-03 Markov E=    -404.9439567     t=   129471.1
Qu      32593 E=     -402.2654502963 steps=  654 RMS= 0.98658E-03 Markov E=    -404.9439567     t=   129473.7
Qu      32594 E=     -401.4623408198 steps=  749 RMS= 0.80758E-03 Markov E=    -404.9439567     t=   129476.8
Qu      32595 E=     -404.7058922723 steps=  484 RMS= 0.79707E-03 Markov E=    -404.9439567     t=   129478.4
Qu      32596 E=     -396.7048636967 steps=  519 RMS= 0.73950E-03 Markov E=    -404.7058923     t=   129480.3
Qu      32597 E=     -404.9439554877 steps=  589 RMS= 0.91254E-03 Markov E=    -404.7058923     t=   129482.6
Qu      32598 E=     -396.4515064470 steps=  845 RMS= 0.99433E-03 Markov E=    -404.9439555     t=   129486.1
Qu      32599 E=     -404.9439549160 steps=  453 RMS= 0.89631E-03 Markov E=    -404.9439555     t=   129487.6
Qu      32600 E=     -397.5730398785 steps=  512 RMS= 0.93208E-03 Markov E=    -404.9439549     t=   129489.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      32601 E=     2096.6640486653 steps=  869 RMS= 0.95895E-03 Markov E=    -404.9439549     t=   129493.3
Qu      32602 E=     -399.4964398180 steps=  610 RMS= 0.67058E-03 Markov E=    -404.9439549     t=   129495.6
Qu      32603 E=     -403.2713969809 steps=  819 RMS= 0.80405E-03 Markov E=    -404.9439549     t=   129499.2
Qu      32604 E=     -406.1799066916 steps= 1039 RMS= 0.72754E-03 Markov E=    -404.9439549     t=   129504.0
Qu      32605 E=     -378.9901714683 steps=  687 RMS= 0.95455E-03 Markov E=    -406.1799067     t=   129506.6
Qu      32606 E=     -393.6867439660 steps=  686 RMS= 0.96370E-03 Markov E=    -406.1799067     t=   129509.4
Qu      32607 E=     -399.4637303453 steps=  719 RMS= 0.73595E-03 Markov E=    -406.1799067     t=   129512.4
Qu      32608 E=     -373.5628538563 steps=  854 RMS= 0.97519E-03 Markov E=    -406.1799067     t=   129516.0
Qu      32609 E=     -393.1354972646 steps=  381 RMS= 0.91531E-03 Markov E=    -406.1799067     t=   129517.1
Qu      32610 E=     -387.9383586151 steps=  941 RMS= 0.96121E-03 Markov E=    -406.1799067     t=   129521.3
Qu      32611 E=     -377.1488195618 steps=  446 RMS= 0.82385E-03 Markov E=    -406.1799067     t=   129522.7
Qu      32612 E=     -401.3740431969 steps=  741 RMS= 0.81030E-03 Markov E=    -406.1799067     t=   129525.7
Qu      32613 E=     -406.1798912111 steps=  314 RMS= 0.99970E-03 Markov E=    -406.1799067     t=   129526.6
Qu      32614 E=     3269.0080430043 steps=  832 RMS= 0.66708E-03 Markov E=    -406.1798912     t=   129530.1
Qu      32615 E=     -389.0759239120 steps=  901 RMS= 0.83219E-03 Markov E=    -406.1798912     t=   129534.0
Qu      32616 E=     -382.6326520296 steps=  615 RMS= 0.94854E-03 Markov E=    -406.1798912     t=   129536.3
Qu      32617 E=     -380.1895628694 steps=  677 RMS= 0.99987E-03 Markov E=    -406.1798912     t=   129538.9
Qu      32618 E=     -377.4616921974 steps=  810 RMS= 0.94094E-03 Markov E=    -406.1798912     t=   129542.2
Qu      32619 E=     -401.3479798397 steps=  639 RMS= 0.99148E-03 Markov E=    -406.1798912     t=   129544.8
Qu      32620 E=     -387.7531276230 steps=  771 RMS= 0.78130E-03 Markov E=    -406.1798912     t=   129548.0
Qu      32621 E=     -375.2023818338 steps=  707 RMS= 0.84736E-03 Markov E=    -406.1798912     t=   129550.9
Qu      32622 E=     -386.1655018115 steps=  867 RMS= 0.77809E-03 Markov E=    -406.1798912     t=   129554.7
Qu      32623 E=     -387.1201567758 steps=  426 RMS= 0.98450E-03 Markov E=    -406.1798912     t=   129556.1
Qu      32624 E=     -406.1798677140 steps=  369 RMS= 0.95052E-03 Markov E=    -406.1798912     t=   129557.2
Qu      32625 E=     -405.4209136969 steps=  583 RMS= 0.81217E-03 Markov E=    -406.1798677     t=   129559.4
Qu      32626 E=     -395.0715212174 steps=  586 RMS= 0.65714E-03 Markov E=    -405.4209137     t=   129561.7
Qu      32627 E=     -389.2855842942 steps=  539 RMS= 0.92492E-03 Markov E=    -405.4209137     t=   129563.6
WARNING - Quench   32628  did not converge
Qu      32628 E=  1466572.3567264040 steps=10000 RMS=  2.1902     Markov E=    -405.4209137     t=   129618.9
Qu      32629 E=     -384.7557823519 steps=  855 RMS= 0.87560E-03 Markov E=    -405.4209137     t=   129622.6
Qu      32630 E=     -403.6020435502 steps=  510 RMS= 0.70800E-03 Markov E=    -405.4209137     t=   129624.4
Qu      32631 E=     -404.5651101877 steps=  879 RMS= 0.59525E-03 Markov E=    -403.6020436     t=   129628.2
WARNING - Quench   32632  did not converge
Qu      32632 E=   989670.4778041221 steps=10000 RMS= 0.35850E-01 Markov E=    -404.5651102     t=   129684.8
Qu      32633 E=     -374.7845327907 steps=  860 RMS= 0.91896E-03 Markov E=    -404.5651102     t=   129688.5
Qu      32634 E=     -378.8160605433 steps= 1349 RMS= 0.90252E-03 Markov E=    -404.5651102     t=   129694.9
Qu      32635 E=     -404.6032221108 steps=  321 RMS= 0.93935E-03 Markov E=    -404.5651102     t=   129695.8
Qu      32636 E=     -374.1284289746 steps= 1433 RMS= 0.89152E-03 Markov E=    -404.6032221     t=   129702.3
Qu      32637 E=     -376.0912003024 steps= 1432 RMS= 0.93523E-03 Markov E=    -404.6032221     t=   129709.1
Qu      32638 E=     -378.9010745377 steps=  779 RMS= 0.99135E-03 Markov E=    -404.6032221     t=   129712.4
Qu      32639 E=     -406.0886400491 steps=  385 RMS= 0.92106E-03 Markov E=    -404.6032221     t=   129713.6
Qu      32640 E=     -405.4618871036 steps=  665 RMS= 0.83850E-03 Markov E=    -406.0886400     t=   129716.3
Qu      32641 E=     -405.4618910590 steps=  274 RMS= 0.94455E-03 Markov E=    -405.4618871     t=   129717.0
Qu      32642 E=     -392.0114695236 steps=  580 RMS= 0.95797E-03 Markov E=    -405.4618911     t=   129719.1
Qu      32643 E=     3331.0666363814 steps=  693 RMS= 0.85883E-03 Markov E=    -405.4618911     t=   129721.8
Qu      32644 E=     -384.5085782722 steps=  631 RMS= 0.79936E-03 Markov E=    -405.4618911     t=   129724.3
Qu      32645 E=     -404.2254869407 steps=  454 RMS= 0.99482E-03 Markov E=    -405.4618911     t=   129725.7
Qu      32646 E=     -395.5822056970 steps= 1131 RMS= 0.88828E-03 Markov E=    -405.4618911     t=   129730.9
Qu      32647 E=     -387.2927143502 steps= 1004 RMS= 0.82134E-03 Markov E=    -405.4618911     t=   129735.5
Qu      32648 E=     -390.3316192014 steps=  474 RMS= 0.76030E-03 Markov E=    -405.4618911     t=   129737.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32649  did not converge
Qu      32649 E=  1592592.8290706800 steps= 5548 RMS= 0.23947E-01 Markov E=    -405.4618911     t=   129768.6
Qu      32650 E=     2088.2452437878 steps=  400 RMS= 0.92376E-03 Markov E=    -405.4618911     t=   129769.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      32651 E=     -405.4618515518 steps=  294 RMS= 0.94759E-03 Markov E=    -405.4618911     t=   129770.5
Qu      32652 E=     -405.4619024005 steps=  424 RMS= 0.75284E-03 Markov E=    -405.4618516     t=   129771.9
Qu      32653 E=     -383.8300080081 steps=  902 RMS= 0.64616E-03 Markov E=    -405.4619024     t=   129775.8
Qu      32654 E=     -390.6015096584 steps=  573 RMS= 0.97689E-03 Markov E=    -405.4619024     t=   129778.0
Qu      32655 E=     -384.4156109237 steps=  726 RMS= 0.58779E-03 Markov E=    -405.4619024     t=   129781.0
Qu      32656 E=     -400.1372768107 steps=  543 RMS= 0.93404E-03 Markov E=    -405.4619024     t=   129783.0
Qu      32657 E=     -377.3097403401 steps=  839 RMS= 0.76080E-03 Markov E=    -405.4619024     t=   129786.3
Qu      32658 E=     -392.7869153450 steps=  526 RMS= 0.98856E-03 Markov E=    -405.4619024     t=   129788.2
Qu      32659 E=     -403.4950061258 steps=  484 RMS= 0.77836E-03 Markov E=    -405.4619024     t=   129789.9
Qu      32660 E=     2088.6395004263 steps=  503 RMS= 0.85306E-03 Markov E=    -403.4950061     t=   129791.6
Qu      32661 E=     -403.4950140720 steps=  382 RMS= 0.87534E-03 Markov E=    -403.4950061     t=   129792.7
Qu      32662 E=     -384.9418036802 steps= 1055 RMS= 0.96335E-03 Markov E=    -403.4950141     t=   129797.7
Qu      32663 E=     -385.9307340173 steps=  790 RMS= 0.94829E-03 Markov E=    -403.4950141     t=   129801.0
Qu      32664 E=     -403.4950116531 steps=  390 RMS= 0.69650E-03 Markov E=    -403.4950141     t=   129802.1
Qu      32665 E=     -389.4997387327 steps=  645 RMS= 0.65653E-03 Markov E=    -403.4950117     t=   129804.6
Qu      32666 E=     -395.2843367812 steps=  973 RMS= 0.97343E-03 Markov E=    -403.4950117     t=   129808.9
Qu      32667 E=     -386.8646331559 steps=  653 RMS= 0.82748E-03 Markov E=    -403.4950117     t=   129811.4
Qu      32668 E=     -384.0768258712 steps= 1270 RMS= 0.88024E-03 Markov E=    -403.4950117     t=   129817.4
Qu      32669 E=     -391.4739787649 steps=  844 RMS= 0.83542E-03 Markov E=    -403.4950117     t=   129821.0
Qu      32670 E=     -390.4361861496 steps=  738 RMS= 0.80493E-03 Markov E=    -403.4950117     t=   129824.0
WARNING - Quench   32671  did not converge
Qu      32671 E=  2324489.9044726330 steps=10000 RMS=  4.4814     Markov E=    -403.4950117     t=   129881.3
Qu      32672 E=     -389.8232962993 steps=  552 RMS= 0.79916E-03 Markov E=    -403.4950117     t=   129883.3
Qu      32673 E=     -394.0961197001 steps=  665 RMS= 0.94103E-03 Markov E=    -403.4950117     t=   129886.0
Qu      32674 E=     -380.1314735297 steps=  644 RMS= 0.94295E-03 Markov E=    -403.4950117     t=   129888.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32675  did not converge
Qu      32675 E=     -388.0446130216 steps=  995 RMS= 0.33024E-02 Markov E=    -403.4950117     t=   129893.2
Qu      32676 E=     -400.6127468226 steps=  438 RMS= 0.98228E-03 Markov E=    -403.4950117     t=   129894.6
Qu      32677 E=     -397.8081666257 steps=  794 RMS= 0.94631E-03 Markov E=    -403.4950117     t=   129898.0
Qu      32678 E=     -396.8343236767 steps=  486 RMS= 0.87343E-03 Markov E=    -403.4950117     t=   129899.7
Qu      32679 E=     -390.9430576713 steps=  650 RMS= 0.91194E-03 Markov E=    -403.4950117     t=   129902.2
Qu      32680 E=     -379.0244875677 steps= 1045 RMS= 0.82335E-03 Markov E=    -403.4950117     t=   129906.9
Qu      32681 E=     -390.7108881004 steps=  780 RMS= 0.79560E-03 Markov E=    -403.4950117     t=   129910.2
Qu      32682 E=     -394.4802382342 steps=  637 RMS= 0.78091E-03 Markov E=    -403.4950117     t=   129912.8
Qu      32683 E=     -396.8049204722 steps=  480 RMS= 0.99846E-03 Markov E=    -403.4950117     t=   129914.4
Qu      32684 E=     -373.8928898574 steps=  846 RMS= 0.88205E-03 Markov E=    -403.4950117     t=   129918.3
Qu      32685 E=     -399.6000592741 steps=  806 RMS= 0.69926E-03 Markov E=    -403.4950117     t=   129921.8
Qu      32686 E=     -390.3334659049 steps=  907 RMS= 0.97987E-03 Markov E=    -403.4950117     t=   129925.9
Qu      32687 E=     -393.3751035314 steps=  634 RMS= 0.92243E-03 Markov E=    -403.4950117     t=   129928.3
Qu      32688 E=     -386.5766495139 steps=  942 RMS= 0.71119E-03 Markov E=    -403.4950117     t=   129932.6
Qu      32689 E=     -397.3882353253 steps=  801 RMS= 0.83922E-03 Markov E=    -403.4950117     t=   129936.0
Qu      32690 E=     -389.4648596326 steps=  580 RMS= 0.83022E-03 Markov E=    -403.4950117     t=   129938.1
Qu      32691 E=     -391.5907219597 steps=  667 RMS= 0.89000E-03 Markov E=    -403.4950117     t=   129940.7
Qu      32692 E=     -397.1250081454 steps=  913 RMS= 0.83915E-03 Markov E=    -403.4950117     t=   129944.8
Qu      32693 E=     -397.0403013167 steps=  427 RMS= 0.98849E-03 Markov E=    -403.4950117     t=   129946.2
Qu      32694 E=     -396.8993998664 steps=  788 RMS= 0.88202E-03 Markov E=    -403.4950117     t=   129949.5
Qu      32695 E=     -394.4813557287 steps=  776 RMS= 0.87544E-03 Markov E=    -403.4950117     t=   129952.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32696  did not converge
Qu      32696 E=   418394.1093785454 steps= 9729 RMS= 0.21667E-02 Markov E=    -403.4950117     t=   130008.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32697  did not converge
Qu      32697 E=  1466582.9681984220 steps= 8464 RMS= 0.66989E-02 Markov E=    -403.4950117     t=   130056.4
Qu      32698 E=     -403.8062022720 steps=  424 RMS= 0.95912E-03 Markov E=    -403.4950117     t=   130057.7
Qu      32699 E=     -402.3906464296 steps=  519 RMS= 0.95378E-03 Markov E=    -403.8062023     t=   130059.5
Qu      32700 E=     -382.6236345565 steps=  812 RMS= 0.84729E-03 Markov E=    -403.8062023     t=   130063.0
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      32701 E=     -393.5576015129 steps=  789 RMS= 0.84810E-03 Markov E=    -403.8062023     t=   130066.3
Qu      32702 E=     -382.1480599400 steps=  886 RMS= 0.88535E-03 Markov E=    -403.8062023     t=   130070.1
Qu      32703 E=     -381.0525873624 steps=  581 RMS= 0.96858E-03 Markov E=    -403.8062023     t=   130072.2
Qu      32704 E=     -403.8061911071 steps=  879 RMS= 0.96196E-03 Markov E=    -403.8062023     t=   130076.1
Qu      32705 E=     -374.8908610977 steps=  727 RMS= 0.98572E-03 Markov E=    -403.8061911     t=   130079.1
Qu      32706 E=   148577.0391607933 steps= 5376 RMS= 0.78559E-03 Markov E=    -403.8061911     t=   130108.6
Qu      32707 E=     -403.3326143382 steps=  426 RMS= 0.91719E-03 Markov E=    -403.8061911     t=   130110.0
Qu      32708 E=     -391.3981561001 steps=  742 RMS= 0.69114E-03 Markov E=    -403.3326143     t=   130113.0
Qu      32709 E=     2975.4515534711 steps=  519 RMS= 0.73681E-03 Markov E=    -403.3326143     t=   130114.9
Qu      32710 E=     -400.8695601050 steps=  714 RMS= 0.80705E-03 Markov E=    -403.3326143     t=   130117.7
Qu      32711 E=     -401.6861778727 steps=  333 RMS= 0.92326E-03 Markov E=    -403.3326143     t=   130118.7
Qu      32712 E=     -386.1399215014 steps=  890 RMS= 0.71153E-03 Markov E=    -403.3326143     t=   130122.5
Qu      32713 E=     -399.8350722681 steps=  789 RMS= 0.80449E-03 Markov E=    -403.3326143     t=   130125.8
Qu      32714 E=     -397.6608570502 steps=  569 RMS= 0.92848E-03 Markov E=    -403.3326143     t=   130127.9
Qu      32715 E=     -391.7311261131 steps=  617 RMS= 0.67176E-03 Markov E=    -403.3326143     t=   130130.2
Qu      32716 E=     -381.8563628988 steps=  676 RMS= 0.96860E-03 Markov E=    -403.3326143     t=   130132.8
Qu      32717 E=     -381.0167718482 steps=  894 RMS= 0.61521E-03 Markov E=    -403.3326143     t=   130136.7
Qu      32718 E=     -406.0996365474 steps=  473 RMS= 0.97630E-03 Markov E=    -403.3326143     t=   130138.3
Qu      32719 E=   148566.2935563993 steps= 3957 RMS= 0.87226E-03 Markov E=    -406.0996365     t=   130159.6
Qu      32720 E=     -393.5443433308 steps=  619 RMS= 0.63838E-03 Markov E=    -406.0996365     t=   130162.0
Qu      32721 E=     -389.3514845080 steps=  678 RMS= 0.86637E-03 Markov E=    -406.0996365     t=   130164.7
Qu      32722 E=     -388.8191079230 steps= 1262 RMS= 0.96974E-03 Markov E=    -406.0996365     t=   130170.6
Qu      32723 E=     -384.8639563221 steps= 1111 RMS= 0.99692E-03 Markov E=    -406.0996365     t=   130175.9
Qu      32724 E=     3285.1571827478 steps=  835 RMS= 0.77769E-03 Markov E=    -406.0996365     t=   130179.4
WARNING - Quench   32725  did not converge
Qu      32725 E=  2324477.8553991320 steps=10000 RMS=  8.3643     Markov E=    -406.0996365     t=   130235.8
Qu      32726 E=     -400.8695622697 steps= 1275 RMS= 0.72499E-03 Markov E=    -406.0996365     t=   130241.7
Qu      32727 E=     -406.0996409271 steps=  475 RMS= 0.92271E-03 Markov E=    -406.0996365     t=   130243.3
Qu      32728 E=     -376.2133002394 steps=  931 RMS= 0.92556E-03 Markov E=    -406.0996409     t=   130247.4
Qu      32729 E=     3282.2846657777 steps=  624 RMS= 0.96328E-03 Markov E=    -406.0996409     t=   130249.8
Qu      32730 E=     -385.4064919037 steps= 1027 RMS= 0.88436E-03 Markov E=    -406.0996409     t=   130254.4
Qu      32731 E=     -400.8695613641 steps=  594 RMS= 0.77313E-03 Markov E=    -406.0996409     t=   130256.6
Qu      32732 E=     -401.0455072193 steps=  442 RMS= 0.81998E-03 Markov E=    -400.8695614     t=   130258.1
Qu      32733 E=     -388.1887629393 steps=  956 RMS= 0.84697E-03 Markov E=    -401.0455072     t=   130262.5
Qu      32734 E=     -396.8198449184 steps= 1127 RMS= 0.67697E-03 Markov E=    -401.0455072     t=   130267.7
WARNING - Quench   32735  did not converge
Qu      32735 E=   947625.9238253025 steps=10000 RMS= 0.10512     Markov E=    -401.0455072     t=   130324.5
Qu      32736 E=     -390.7623386968 steps=  493 RMS= 0.68360E-03 Markov E=    -401.0455072     t=   130326.2
Qu      32737 E=     2978.1762560716 steps=  895 RMS= 0.72745E-03 Markov E=    -401.0455072     t=   130330.7
Qu      32738 E=     -398.3091982265 steps=  619 RMS= 0.49070E-03 Markov E=    -401.0455072     t=   130333.2
Qu      32739 E=     -390.7593902489 steps=  785 RMS= 0.61989E-03 Markov E=    -401.0455072     t=   130336.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32740  did not converge
Qu      32740 E=     -378.3188904500 steps=  994 RMS= 0.21144E-01 Markov E=    -401.0455072     t=   130341.2
Qu      32741 E=     -395.2797898694 steps=  730 RMS= 0.97505E-03 Markov E=    -401.0455072     t=   130344.2
Qu      32742 E=     -401.0455371305 steps=  454 RMS= 0.80559E-03 Markov E=    -401.0455072     t=   130345.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32743  did not converge
Qu      32743 E=     -385.0787554006 steps=  991 RMS= 0.27864E-01 Markov E=    -401.0455371     t=   130350.2
Qu      32744 E=     -390.8956883466 steps=  479 RMS= 0.95262E-03 Markov E=    -401.0455371     t=   130351.8
Qu      32745 E=     -394.7190490991 steps=  672 RMS= 0.97537E-03 Markov E=    -401.0455371     t=   130354.5
Qu      32746 E=     -401.0455299550 steps=  373 RMS= 0.94605E-03 Markov E=    -401.0455371     t=   130355.7
Qu      32747 E=     -396.4500962164 steps=  928 RMS= 0.91005E-03 Markov E=    -401.0455300     t=   130359.8
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32748  did not converge
Qu      32748 E=   416585.0041788986 steps= 7641 RMS= 0.22388E-02 Markov E=    -401.0455300     t=   130403.8
Qu      32749 E=     -395.9313509451 steps=  824 RMS= 0.88938E-03 Markov E=    -401.0455300     t=   130407.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32750  did not converge
Qu      32750 E=     -389.3604711931 steps=  988 RMS= 0.18361E-01 Markov E=    -401.0455300     t=   130412.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      32751 E=     -401.0455425105 steps=  836 RMS= 0.96380E-03 Markov E=    -401.0455300     t=   130415.7
Qu      32752 E=     -383.9458922420 steps=  835 RMS= 0.58873E-03 Markov E=    -401.0455425     t=   130419.2
Qu      32753 E=     -401.0451965761 steps=  709 RMS= 0.88510E-03 Markov E=    -401.0455425     t=   130422.0
Qu      32754 E=     -401.0454909586 steps=  434 RMS= 0.98986E-03 Markov E=    -401.0451966     t=   130423.4
Qu      32755 E=     -393.9000070936 steps=  442 RMS= 0.93195E-03 Markov E=    -401.0454910     t=   130424.8
Qu      32756 E=     -387.3435844736 steps=  661 RMS= 0.96436E-03 Markov E=    -401.0454910     t=   130427.4
Qu      32757 E=     -401.0455085872 steps=  360 RMS= 0.99961E-03 Markov E=    -401.0454910     t=   130428.4
Qu      32758 E=     -397.9067139054 steps=  778 RMS= 0.83525E-03 Markov E=    -401.0455086     t=   130431.6
Qu      32759 E=     -398.1561909288 steps=  720 RMS= 0.87318E-03 Markov E=    -401.0455086     t=   130434.5
Qu      32760 E=     -398.3476284215 steps=  512 RMS= 0.96050E-03 Markov E=    -401.0455086     t=   130436.3
Qu      32761 E=     -396.8829850098 steps=  921 RMS= 0.93225E-03 Markov E=    -398.3476284     t=   130440.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32762  did not converge
Qu      32762 E=  1029137.8189235690 steps= 7117 RMS= 0.11968E-01 Markov E=    -396.8829850     t=   130479.1
Qu      32763 E=     -395.4472429475 steps=  969 RMS= 0.86500E-03 Markov E=    -396.8829850     t=   130483.4
Qu      32764 E=     -387.2391598671 steps=  399 RMS= 0.95108E-03 Markov E=    -395.4472429     t=   130484.6
Qu      32765 E=     -391.9948491673 steps=  547 RMS= 0.89120E-03 Markov E=    -395.4472429     t=   130486.5
Qu      32766 E=     -400.9417755699 steps=  851 RMS= 0.92070E-03 Markov E=    -395.4472429     t=   130490.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32767  did not converge
Qu      32767 E=     -393.7375227045 steps=  985 RMS= 0.23961E+06 Markov E=    -400.9417756     t=   130494.3
Qu      32768 E=     -388.6803059181 steps=  456 RMS= 0.98087E-03 Markov E=    -400.9417756     t=   130495.8
Qu      32769 E=     -403.2776720169 steps=  518 RMS= 0.82605E-03 Markov E=    -400.9417756     t=   130497.6
Qu      32770 E=     -392.9800545847 steps=  440 RMS= 0.99751E-03 Markov E=    -403.2776720     t=   130499.0
Qu      32771 E=     -397.8871195341 steps= 1201 RMS= 0.63376E-03 Markov E=    -403.2776720     t=   130504.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32772  did not converge
Qu      32772 E=     3518.6881315373 steps=  118 RMS=  20080.     Markov E=    -403.2776720     t=   130505.7
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      32773 E=     -399.5920712327 steps=  704 RMS= 0.93793E-03 Markov E=    -403.2776720     t=   130508.5
Qu      32774 E=     -403.2777327576 steps=  771 RMS= 0.68699E-03 Markov E=    -403.2776720     t=   130511.7
Qu      32775 E=     -385.2845191421 steps=  710 RMS= 0.93489E-03 Markov E=    -403.2777328     t=   130514.5
Qu      32776 E=     -393.3205602418 steps=  417 RMS= 0.86153E-03 Markov E=    -403.2777328     t=   130515.8
Qu      32777 E=     -403.2777133295 steps=  641 RMS= 0.72576E-03 Markov E=    -403.2777328     t=   130518.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32778  did not converge
Qu      32778 E=     3286.6218813744 steps=  995 RMS= 0.79511E-02 Markov E=    -403.2777133     t=   130522.9
Qu      32779 E=     -387.0027730606 steps=  500 RMS= 0.91666E-03 Markov E=    -403.2777133     t=   130524.6
WARNING - Quench   32780  did not converge
Qu      32780 E=   940729.4157674102 steps=10000 RMS=  2.8850     Markov E=    -403.2777133     t=   130579.9
Qu      32781 E=     -395.8061134430 steps=  535 RMS= 0.95639E-03 Markov E=    -403.2777133     t=   130581.8
Qu      32782 E=     -394.0900819080 steps=  916 RMS= 0.63924E-03 Markov E=    -403.2777133     t=   130585.8
Qu      32783 E=     2094.5988681351 steps=  899 RMS= 0.90437E-03 Markov E=    -403.2777133     t=   130589.7
Qu      32784 E=     -390.8812264210 steps=  924 RMS= 0.90178E-03 Markov E=    -403.2777133     t=   130593.6
Qu      32785 E=     -390.2528911339 steps=  954 RMS= 0.96294E-03 Markov E=    -403.2777133     t=   130597.5
Qu      32786 E=     -402.7960267664 steps= 1027 RMS= 0.49219E-03 Markov E=    -403.2777133     t=   130602.0
Qu      32787 E=     -404.0595146076 steps=  643 RMS= 0.57308E-03 Markov E=    -402.7960268     t=   130604.5
Qu      32788 E=     -404.0594684015 steps=  660 RMS= 0.99025E-03 Markov E=    -404.0595146     t=   130607.1
Qu      32789 E=     -382.7061070521 steps=  658 RMS= 0.77920E-03 Markov E=    -404.0594684     t=   130609.6
Qu      32790 E=     -387.2480139115 steps=  889 RMS= 0.81249E-03 Markov E=    -404.0594684     t=   130613.3
Qu      32791 E=     -387.4142376907 steps=  518 RMS= 0.65164E-03 Markov E=    -404.0594684     t=   130615.1
Qu      32792 E=     -396.3394626472 steps=  485 RMS= 0.90174E-03 Markov E=    -404.0594684     t=   130616.7
Qu      32793 E=     -397.8468852864 steps=  474 RMS= 0.88351E-03 Markov E=    -404.0594684     t=   130618.2
Qu      32794 E=     -400.2273993766 steps=  630 RMS= 0.82388E-03 Markov E=    -404.0594684     t=   130620.6
Qu      32795 E=     -403.2776976626 steps=  656 RMS= 0.90828E-03 Markov E=    -404.0594684     t=   130623.2
Qu      32796 E=     -369.2752408600 steps= 1128 RMS= 0.96775E-03 Markov E=    -403.2776977     t=   130628.2
Qu      32797 E=     -386.8069539941 steps=  722 RMS= 0.97275E-03 Markov E=    -403.2776977     t=   130631.1
Qu      32798 E=     -402.7960179315 steps= 1077 RMS= 0.61993E-03 Markov E=    -403.2776977     t=   130635.9
Qu      32799 E=     -387.0492716078 steps=  571 RMS= 0.82381E-03 Markov E=    -403.2776977     t=   130638.0
Qu      32800 E=     -403.2777055177 steps=  478 RMS= 0.72437E-03 Markov E=    -403.2776977     t=   130639.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      32801 E=     -403.2776965318 steps=  775 RMS= 0.94356E-03 Markov E=    -403.2777055     t=   130642.9
Qu      32802 E=     -401.1047552650 steps=  728 RMS= 0.80996E-03 Markov E=    -403.2776965     t=   130645.8
Qu      32803 E=     -382.1277883950 steps=  911 RMS= 0.80929E-03 Markov E=    -403.2776965     t=   130649.7
Qu      32804 E=     -390.9470871587 steps=  957 RMS= 0.66940E-03 Markov E=    -403.2776965     t=   130653.6
Qu      32805 E=     -392.1239150541 steps=  380 RMS= 0.94978E-03 Markov E=    -403.2776965     t=   130654.7
Qu      32806 E=     -376.8827114289 steps=  759 RMS= 0.87380E-03 Markov E=    -403.2776965     t=   130657.8
Qu      32807 E=     -383.7549223637 steps=  802 RMS= 0.79961E-03 Markov E=    -403.2776965     t=   130661.0
Qu      32808 E=     -396.8574767189 steps=  652 RMS= 0.84881E-03 Markov E=    -403.2776965     t=   130663.5
Qu      32809 E=     -386.2627842991 steps=  825 RMS= 0.91601E-03 Markov E=    -403.2776965     t=   130666.9
Qu      32810 E=     -403.2775019502 steps=  803 RMS= 0.76433E-03 Markov E=    -403.2776965     t=   130670.3
Qu      32811 E=     -379.0565448701 steps=  779 RMS= 0.88296E-03 Markov E=    -403.2775020     t=   130673.4
Qu      32812 E=     -397.0943612559 steps=  640 RMS= 0.96326E-03 Markov E=    -403.2775020     t=   130675.9
Qu      32813 E=     -381.5299354459 steps=  970 RMS= 0.86155E-03 Markov E=    -403.2775020     t=   130680.2
Qu      32814 E=     -395.8061203929 steps=  636 RMS= 0.82001E-03 Markov E=    -403.2775020     t=   130682.7
Qu      32815 E=     -390.3370845591 steps=  481 RMS= 0.92579E-03 Markov E=    -403.2775020     t=   130684.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32816  did not converge
Qu      32816 E=   557873.3434764451 steps= 5718 RMS= 0.17274E-01 Markov E=    -403.2775020     t=   130715.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32817  did not converge
Qu      32817 E=     -401.7404367049 steps=  973 RMS= 0.18697     Markov E=    -403.2775020     t=   130719.7
Qu      32818 E=     -403.2777020880 steps=  459 RMS= 0.79139E-03 Markov E=    -403.2775020     t=   130721.2
Qu      32819 E=   161537.4227476053 steps= 5045 RMS= 0.77468E-03 Markov E=    -403.2777021     t=   130747.9
WARNING - Quench   32820  did not converge
Qu      32820 E=  1734943.6487669290 steps=10000 RMS=  6.8261     Markov E=    -403.2777021     t=   130803.2
Qu      32821 E=     -384.8904402154 steps= 1012 RMS= 0.96770E-03 Markov E=    -403.2777021     t=   130807.6
Qu      32822 E=     -388.3383006828 steps=  494 RMS= 0.92886E-03 Markov E=    -403.2777021     t=   130809.2
Qu      32823 E=     -387.0142994143 steps=  814 RMS= 0.89573E-03 Markov E=    -403.2777021     t=   130812.6
Qu      32824 E=     -403.2776133847 steps=  701 RMS= 0.88179E-03 Markov E=    -403.2777021     t=   130815.4
Qu      32825 E=     -389.9456111498 steps=  964 RMS= 0.59932E-03 Markov E=    -403.2776134     t=   130819.7
Qu      32826 E=     -403.2783302640 steps=  926 RMS= 0.99596E-03 Markov E=    -403.2776134     t=   130823.7
Qu      32827 E=     -380.6374662527 steps= 1363 RMS= 0.79047E-03 Markov E=    -403.2783303     t=   130830.1
Qu      32828 E=     -385.6889363825 steps=  782 RMS= 0.80833E-03 Markov E=    -403.2783303     t=   130833.3
Qu      32829 E=     3312.7134796562 steps=  682 RMS= 0.62574E-03 Markov E=    -403.2783303     t=   130836.0
Qu      32830 E=     3276.8802084041 steps= 1129 RMS= 0.67490E-03 Markov E=    -403.2783303     t=   130841.1
Qu      32831 E=     -391.7318679973 steps=  759 RMS= 0.90985E-03 Markov E=    -403.2783303     t=   130844.3
Qu      32832 E=     -403.2777145871 steps=  998 RMS= 0.70193E-03 Markov E=    -403.2783303     t=   130848.6
Qu      32833 E=     -398.4565339317 steps=  509 RMS= 0.74554E-03 Markov E=    -403.2777146     t=   130850.3
Qu      32834 E=     -402.7960070506 steps=  617 RMS= 0.92384E-03 Markov E=    -403.2777146     t=   130852.7
Qu      32835 E=     -395.8060709317 steps=  392 RMS= 0.99712E-03 Markov E=    -403.2777146     t=   130853.9
Qu      32836 E=     -404.9267341326 steps=  688 RMS= 0.69045E-03 Markov E=    -403.2777146     t=   130856.6
Qu      32837 E=     -356.9134070776 steps=  759 RMS= 0.95580E-03 Markov E=    -404.9267341     t=   130859.6
Qu      32838 E=     -390.0361082416 steps=  835 RMS= 0.80720E-03 Markov E=    -404.9267341     t=   130863.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32839  did not converge
Qu      32839 E=     -404.9942823271 steps=  986 RMS= 0.44164E-02 Markov E=    -404.9267341     t=   130867.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32840  did not converge
Qu      32840 E=  1029139.8227971900 steps= 9305 RMS= 0.13262E-01 Markov E=    -404.9942823     t=   130918.9
Qu      32841 E=     -387.7625197162 steps=  536 RMS= 0.78376E-03 Markov E=    -404.9942823     t=   130920.8
Qu      32842 E=     -395.4913863565 steps=  844 RMS= 0.87725E-03 Markov E=    -404.9942823     t=   130924.3
Qu      32843 E=     -397.7130967130 steps=  623 RMS= 0.89230E-03 Markov E=    -404.9942823     t=   130926.7
Qu      32844 E=     -395.2906084405 steps=  439 RMS= 0.91316E-03 Markov E=    -404.9942823     t=   130928.1
Qu      32845 E=     -397.1051570594 steps=  759 RMS= 0.86884E-03 Markov E=    -404.9942823     t=   130931.2
Qu      32846 E=     -381.2846788941 steps=  929 RMS= 0.98696E-03 Markov E=    -404.9942823     t=   130935.2
Qu      32847 E=     -404.5348709974 steps=  955 RMS= 0.97386E-03 Markov E=    -404.9942823     t=   130939.3
Qu      32848 E=     -406.5283089682 steps=  491 RMS= 0.99838E-03 Markov E=    -404.5348710     t=   130940.9
Qu      32849 E=     -394.4208488235 steps=  829 RMS= 0.85244E-03 Markov E=    -406.5283090     t=   130944.5
Qu      32850 E=     -397.5702431869 steps=  765 RMS= 0.60027E-03 Markov E=    -406.5283090     t=   130947.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      32851 E=     -404.9266745318 steps=  549 RMS= 0.98693E-03 Markov E=    -406.5283090     t=   130949.7
Qu      32852 E=     -390.4048233258 steps=  453 RMS= 0.97728E-03 Markov E=    -404.9266745     t=   130951.1
Qu      32853 E=     -361.3311689266 steps=  887 RMS= 0.79070E-03 Markov E=    -404.9266745     t=   130954.9
Qu      32854 E=     -399.8783526486 steps=  719 RMS= 0.74078E-03 Markov E=    -404.9266745     t=   130957.8
Qu      32855 E=     -374.4233414335 steps=  884 RMS= 0.90803E-03 Markov E=    -404.9266745     t=   130961.6
Qu      32856 E=     -396.7256877706 steps=  602 RMS= 0.92457E-03 Markov E=    -404.9266745     t=   130963.8
Qu      32857 E=     -404.9267393236 steps=  488 RMS= 0.99347E-03 Markov E=    -404.9266745     t=   130965.5
Qu      32858 E=     -399.8257230775 steps=  625 RMS= 0.94391E-03 Markov E=    -404.9267393     t=   130967.8
Qu      32859 E=     -386.8688697675 steps=  833 RMS= 0.78907E-03 Markov E=    -404.9267393     t=   130971.2
Qu      32860 E=     -390.7093621767 steps=  463 RMS= 0.82769E-03 Markov E=    -404.9267393     t=   130972.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32861  did not converge
Qu      32861 E=     -389.9938230650 steps=  991 RMS= 0.58898E-01 Markov E=    -404.9267393     t=   130977.1
Qu      32862 E=     -404.9267451773 steps=  564 RMS= 0.87941E-03 Markov E=    -404.9267393     t=   130979.2
Qu      32863 E=     -402.9320243144 steps=  501 RMS= 0.92290E-03 Markov E=    -404.9267452     t=   130980.9
Qu      32864 E=     -375.2013079215 steps= 1155 RMS= 0.90934E-03 Markov E=    -404.9267452     t=   130986.1
Qu      32865 E=     -404.9427937445 steps=  706 RMS= 0.90173E-03 Markov E=    -404.9267452     t=   130988.9
Qu      32866 E=     -384.5240922718 steps=  949 RMS= 0.92169E-03 Markov E=    -404.9427937     t=   130993.0
Qu      32867 E=     -395.8084339274 steps=  613 RMS= 0.76716E-03 Markov E=    -404.9427937     t=   130995.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32868  did not converge
Qu      32868 E=   147611.7024386156 steps= 4864 RMS= 0.11665E-02 Markov E=    -404.9427937     t=   131021.5
Qu      32869 E=     -387.2853057015 steps=  604 RMS= 0.68525E-03 Markov E=    -404.9427937     t=   131023.8
Qu      32870 E=     -391.0764208933 steps=  628 RMS= 0.83358E-03 Markov E=    -404.9427937     t=   131026.2
Qu      32871 E=     -404.2590987941 steps= 1276 RMS= 0.92298E-03 Markov E=    -404.9427937     t=   131032.0
Qu      32872 E=     -391.3197701715 steps=  848 RMS= 0.90244E-03 Markov E=    -404.2590988     t=   131035.6
Qu      32873 E=     -401.7148059568 steps=  739 RMS= 0.75671E-03 Markov E=    -404.2590988     t=   131038.7
Qu      32874 E=     2109.1854541100 steps=  903 RMS= 0.98227E-03 Markov E=    -404.2590988     t=   131042.5
Qu      32875 E=     2090.4741029951 steps=  877 RMS= 0.38586E-03 Markov E=    -404.2590988     t=   131046.2
Qu      32876 E=     -388.0547182026 steps=  804 RMS= 0.93448E-03 Markov E=    -404.2590988     t=   131049.5
Qu      32877 E=     -391.7963824369 steps=  836 RMS= 0.93737E-03 Markov E=    -404.2590988     t=   131053.0
Qu      32878 E=     -399.2167673540 steps=  497 RMS= 0.94785E-03 Markov E=    -404.2590988     t=   131054.7
Qu      32879 E=     -390.5481328164 steps=  526 RMS= 0.97813E-03 Markov E=    -404.2590988     t=   131056.5
Qu      32880 E=     -391.6151319318 steps=  698 RMS= 0.87844E-03 Markov E=    -404.2590988     t=   131059.3
Qu      32881 E=     -404.9201418227 steps=  558 RMS= 0.96461E-03 Markov E=    -404.2590988     t=   131061.2
Qu      32882 E=     -397.4025194316 steps=  740 RMS= 0.81239E-03 Markov E=    -404.9201418     t=   131064.2
Qu      32883 E=     -404.2599228959 steps= 1053 RMS= 0.90169E-03 Markov E=    -404.9201418     t=   131068.9
Qu      32884 E=     3269.2713463776 steps=  489 RMS= 0.82136E-03 Markov E=    -404.9201418     t=   131070.6
Qu      32885 E=     -404.9267322165 steps=  679 RMS= 0.96752E-03 Markov E=    -404.9201418     t=   131073.3
Qu      32886 E=     -391.1429842297 steps= 1010 RMS= 0.54274E-03 Markov E=    -404.9267322     t=   131077.7
Qu      32887 E=     -393.4533655548 steps=  698 RMS= 0.75523E-03 Markov E=    -404.9267322     t=   131080.4
Qu      32888 E=     -395.4482785265 steps=  728 RMS= 0.74055E-03 Markov E=    -404.9267322     t=   131083.3
Qu      32889 E=     3312.9366411219 steps=  848 RMS= 0.90303E-03 Markov E=    -404.9267322     t=   131086.9
Qu      32890 E=     -400.6694558139 steps=  505 RMS= 0.83466E-03 Markov E=    -404.9267322     t=   131088.6
Qu      32891 E=     -389.5291869874 steps=  704 RMS= 0.81599E-03 Markov E=    -404.9267322     t=   131091.5
Qu      32892 E=     -404.9267511667 steps=  483 RMS= 0.75349E-03 Markov E=    -404.9267322     t=   131093.2
Qu      32893 E=     -399.7915229124 steps=  696 RMS= 0.95750E-03 Markov E=    -404.9267512     t=   131095.9
Qu      32894 E=     -404.9267358751 steps=  517 RMS= 0.77317E-03 Markov E=    -404.9267512     t=   131097.8
Qu      32895 E=     -397.5499524277 steps=  955 RMS= 0.84301E-03 Markov E=    -404.9267359     t=   131101.8
Qu      32896 E=     -400.8829878174 steps=  594 RMS= 0.85182E-03 Markov E=    -404.9267359     t=   131104.1
Qu      32897 E=     -387.9957481432 steps=  479 RMS= 0.94990E-03 Markov E=    -404.9267359     t=   131105.6
Qu      32898 E=     -400.6694578252 steps=  545 RMS= 0.99233E-03 Markov E=    -404.9267359     t=   131107.6
Qu      32899 E=     -402.3200236108 steps=  951 RMS= 0.77239E-03 Markov E=    -404.9267359     t=   131111.7
Qu      32900 E=     -396.7256758945 steps=  616 RMS= 0.97968E-03 Markov E=    -404.9267359     t=   131114.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      32901 E=     -400.8739343910 steps=  642 RMS= 0.97260E-03 Markov E=    -404.9267359     t=   131116.6
Qu      32902 E=     -394.5069202419 steps=  688 RMS= 0.96433E-03 Markov E=    -404.9267359     t=   131119.3
Qu      32903 E=     -385.1099361347 steps=  874 RMS= 0.89182E-03 Markov E=    -404.9267359     t=   131123.1
Qu      32904 E=     -384.3590481064 steps=  898 RMS= 0.77257E-03 Markov E=    -404.9267359     t=   131126.9
Qu      32905 E=     -399.8257050019 steps=  469 RMS= 0.59309E-03 Markov E=    -404.9267359     t=   131128.5
Qu      32906 E=     -404.9267135463 steps=  422 RMS= 0.94224E-03 Markov E=    -404.9267359     t=   131129.8
Qu      32907 E=     -406.5283103921 steps=  540 RMS= 0.84983E-03 Markov E=    -404.9267135     t=   131131.8
Qu      32908 E=     -403.7755277597 steps=  633 RMS= 0.81714E-03 Markov E=    -406.5283104     t=   131134.2
Qu      32909 E=     -404.9267580424 steps= 1027 RMS= 0.71395E-03 Markov E=    -406.5283104     t=   131138.7
Qu      32910 E=     -387.6385074936 steps=  502 RMS= 0.96245E-03 Markov E=    -406.5283104     t=   131140.4
Qu      32911 E=     -404.2599213219 steps= 1166 RMS= 0.79047E-03 Markov E=    -406.5283104     t=   131145.7
Qu      32912 E=     -397.7242057850 steps=  496 RMS= 0.97464E-03 Markov E=    -406.5283104     t=   131147.4
Qu      32913 E=     -396.7068953344 steps=  826 RMS= 0.92697E-03 Markov E=    -406.5283104     t=   131151.0
Qu      32914 E=     -404.2598403585 steps=  830 RMS= 0.91097E-03 Markov E=    -406.5283104     t=   131154.5
Qu      32915 E=     -395.5011158213 steps=  470 RMS= 0.85811E-03 Markov E=    -404.2598404     t=   131156.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32916  did not converge
Qu      32916 E=     -404.9290201750 steps=  981 RMS= 0.28672E-02 Markov E=    -404.2598404     t=   131160.6
Qu      32917 E=     -383.9785200219 steps=  770 RMS= 0.71337E-03 Markov E=    -404.9290202     t=   131163.8
Qu      32918 E=     -376.8233616878 steps=  826 RMS= 0.81380E-03 Markov E=    -404.9290202     t=   131167.4
Qu      32919 E=     -399.8267456472 steps=  667 RMS= 0.67966E-03 Markov E=    -404.9290202     t=   131170.0
Qu      32920 E=     -400.3143447830 steps=  719 RMS= 0.80778E-03 Markov E=    -404.9290202     t=   131173.1
Qu      32921 E=     -404.9266837265 steps=  516 RMS= 0.91172E-03 Markov E=    -404.9290202     t=   131174.9
Qu      32922 E=     -404.9425119840 steps=  805 RMS= 0.88311E-03 Markov E=    -404.9266837     t=   131178.3
Qu      32923 E=     -390.5898080007 steps=  650 RMS= 0.84878E-03 Markov E=    -404.9425120     t=   131181.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32924  did not converge
Qu      32924 E=   971720.8431543368 steps= 8517 RMS= 0.17207E-01 Markov E=    -404.9425120     t=   131229.3
Qu      32925 E=     -399.8256909900 steps=  398 RMS= 0.85642E-03 Markov E=    -404.9425120     t=   131230.5
Qu      32926 E=     -406.5764048251 steps=  845 RMS= 0.81763E-03 Markov E=    -404.9425120     t=   131234.2
Qu      32927 E=     -403.7818917947 steps=  461 RMS= 0.77320E-03 Markov E=    -406.5764048     t=   131235.7
Qu      32928 E=     -404.9102509913 steps=  605 RMS= 0.94417E-03 Markov E=    -406.5764048     t=   131238.1
Qu      32929 E=     -404.2599185572 steps=  879 RMS= 0.58918E-03 Markov E=    -406.5764048     t=   131242.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      32930 E=     -389.8028692075 steps= 1796 RMS= 0.81367E-03 Markov E=    -406.5764048     t=   131249.7
Qu      32931 E=     -398.8626704906 steps=  530 RMS= 0.95199E-03 Markov E=    -406.5764048     t=   131251.7
Qu      32932 E=     -404.9267614819 steps=  609 RMS= 0.89467E-03 Markov E=    -406.5764048     t=   131254.0
Qu      32933 E=     -380.7383405437 steps=  569 RMS= 0.97909E-03 Markov E=    -406.5764048     t=   131256.1
Qu      32934 E=     -405.7724343260 steps= 1018 RMS= 0.99713E-03 Markov E=    -406.5764048     t=   131260.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32935  did not converge
Qu      32935 E=     -384.3841767584 steps=  995 RMS= 0.79019E-02 Markov E=    -405.7724343     t=   131265.4
Qu      32936 E=     -395.8198605212 steps=  970 RMS= 0.97219E-03 Markov E=    -405.7724343     t=   131269.7
Qu      32937 E=     -399.1541611661 steps=  405 RMS= 0.98561E-03 Markov E=    -405.7724343     t=   131271.0
Qu      32938 E=     -390.0213254491 steps=  830 RMS= 0.94174E-03 Markov E=    -405.7724343     t=   131274.4
Qu      32939 E=     -383.3695357930 steps=  489 RMS= 0.98994E-03 Markov E=    -405.7724343     t=   131276.1
Qu      32940 E=     -398.7929030884 steps=  841 RMS= 0.97281E-03 Markov E=    -405.7724343     t=   131279.8
Qu      32941 E=     -399.1460389714 steps=  530 RMS= 0.95554E-03 Markov E=    -405.7724343     t=   131281.7
Qu      32942 E=     -398.3813546482 steps=  686 RMS= 0.77843E-03 Markov E=    -405.7724343     t=   131284.5
Qu      32943 E=     -388.7623371701 steps=  845 RMS= 0.70345E-03 Markov E=    -405.7724343     t=   131288.0
Qu      32944 E=     -402.1645654128 steps=  531 RMS= 0.92633E-03 Markov E=    -405.7724343     t=   131289.9
Qu      32945 E=     -402.1645562529 steps=  455 RMS= 0.76397E-03 Markov E=    -402.1645654     t=   131291.4
WARNING - Quench   32946  did not converge
Qu      32946 E=   554503.8941313060 steps=10000 RMS= 0.13761E-01 Markov E=    -402.1645563     t=   131347.2
Qu      32947 E=     -406.6781860021 steps=  711 RMS= 0.98104E-03 Markov E=    -402.1645563     t=   131350.0
Qu      32948 E=     -406.6781276992 steps=  414 RMS= 0.84891E-03 Markov E=    -406.6781860     t=   131351.3
Qu      32949 E=     -402.1704023861 steps=  574 RMS= 0.84670E-03 Markov E=    -406.6781277     t=   131353.4
Qu      32950 E=     -406.8599466047 steps=  566 RMS= 0.78486E-03 Markov E=    -406.6781277     t=   131355.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      32951 E=     -402.1644349932 steps=  889 RMS= 0.90564E-03 Markov E=    -406.8599466     t=   131359.4
Qu      32952 E=     -387.9252978494 steps=  719 RMS= 0.63692E-03 Markov E=    -406.8599466     t=   131362.3
Qu      32953 E=     -384.4503179466 steps=  531 RMS= 0.87528E-03 Markov E=    -406.8599466     t=   131364.2
Qu      32954 E=     -381.3889515964 steps=  905 RMS= 0.90101E-03 Markov E=    -406.8599466     t=   131367.9
Qu      32955 E=     -381.7726389938 steps= 1118 RMS= 0.90919E-03 Markov E=    -406.8599466     t=   131373.1
Qu      32956 E=     -403.2052109504 steps=  381 RMS= 0.99545E-03 Markov E=    -406.8599466     t=   131374.2
Qu      32957 E=     -402.1645106345 steps=  501 RMS= 0.70060E-03 Markov E=    -406.8599466     t=   131376.0
Qu      32958 E=     -389.3593797878 steps=  868 RMS= 0.80677E-03 Markov E=    -406.8599466     t=   131379.7
Qu      32959 E=     -402.1644309139 steps=  664 RMS= 0.72196E-03 Markov E=    -406.8599466     t=   131382.4
Qu      32960 E=     -385.1649081385 steps=  749 RMS= 0.93332E-03 Markov E=    -402.1644309     t=   131385.5
Qu      32961 E=     2974.0066485969 steps=  779 RMS= 0.93668E-03 Markov E=    -402.1644309     t=   131388.8
Qu      32962 E=     -402.1645561766 steps=  927 RMS= 0.66275E-03 Markov E=    -402.1644309     t=   131392.9
Qu      32963 E=     -393.5003404065 steps=  610 RMS= 0.78072E-03 Markov E=    -402.1645562     t=   131395.2
Qu      32964 E=     -388.8607574843 steps=  683 RMS= 0.95444E-03 Markov E=    -402.1645562     t=   131398.0
Qu      32965 E=     -402.1645450961 steps=  379 RMS= 0.80375E-03 Markov E=    -402.1645562     t=   131399.1
Qu      32966 E=     -385.9398194279 steps= 1123 RMS= 0.77249E-03 Markov E=    -402.1645451     t=   131404.3
Qu      32967 E=     -402.1645181243 steps=  498 RMS= 0.89842E-03 Markov E=    -402.1645451     t=   131406.0
Qu      32968 E=     -402.1643772131 steps=  708 RMS= 0.99537E-03 Markov E=    -402.1645181     t=   131409.0
Qu      32969 E=     -393.5943218645 steps=  490 RMS= 0.98230E-03 Markov E=    -402.1643772     t=   131410.7
Qu      32970 E=     -402.1804839955 steps=  629 RMS= 0.88742E-03 Markov E=    -402.1643772     t=   131413.2
Qu      32971 E=     -385.9711194836 steps=  513 RMS= 0.99202E-03 Markov E=    -402.1804840     t=   131414.9
Qu      32972 E=     -406.8599520914 steps=  481 RMS= 0.99658E-03 Markov E=    -402.1804840     t=   131416.6
Qu      32973 E=     -402.1648079115 steps=  705 RMS= 0.95717E-03 Markov E=    -406.8599521     t=   131419.5
Qu      32974 E=     -404.2593843544 steps=  592 RMS= 0.69219E-03 Markov E=    -406.8599521     t=   131421.8
Qu      32975 E=     -402.1645444821 steps=  666 RMS= 0.95023E-03 Markov E=    -406.8599521     t=   131424.5
Qu      32976 E=     -402.1645695702 steps=  434 RMS= 0.71431E-03 Markov E=    -406.8599521     t=   131425.9
Qu      32977 E=     -406.8599386716 steps=  605 RMS= 0.86034E-03 Markov E=    -406.8599521     t=   131428.2
Qu      32978 E=     -406.8598068962 steps=  365 RMS= 0.98437E-03 Markov E=    -406.8599387     t=   131429.3
Qu      32979 E=     -388.7809465609 steps=  767 RMS= 0.78924E-03 Markov E=    -406.8598069     t=   131432.5
Qu      32980 E=     -388.0394593496 steps=  894 RMS= 0.67815E-03 Markov E=    -406.8598069     t=   131436.3
Qu      32981 E=     -406.8599705467 steps=  339 RMS= 0.72925E-03 Markov E=    -406.8598069     t=   131437.3
Qu      32982 E=     -384.5800258905 steps=  715 RMS= 0.94032E-03 Markov E=    -406.8599705     t=   131440.3
Qu      32983 E=     -394.4451580675 steps=  720 RMS= 0.82696E-03 Markov E=    -406.8599705     t=   131443.2
Qu      32984 E=     -389.7645524128 steps=  795 RMS= 0.69450E-03 Markov E=    -406.8599705     t=   131446.7
Qu      32985 E=     -406.8599499367 steps=  478 RMS= 0.97033E-03 Markov E=    -406.8599705     t=   131448.3
Qu      32986 E=     -406.8599348923 steps=  328 RMS= 0.94995E-03 Markov E=    -406.8599499     t=   131449.2
Qu      32987 E=     2935.7146527602 steps=  823 RMS= 0.80274E-03 Markov E=    -406.8599349     t=   131452.7
Qu      32988 E=     -382.9148878351 steps=  642 RMS= 0.96108E-03 Markov E=    -406.8599349     t=   131455.2
Qu      32989 E=     -406.8867342915 steps=  823 RMS= 0.94750E-03 Markov E=    -406.8599349     t=   131458.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   32990  did not converge
Qu      32990 E=   557870.1316958785 steps= 4125 RMS= 0.70805E-02 Markov E=    -406.8867343     t=   131481.4
Qu      32991 E=     -402.9672846920 steps=  614 RMS= 0.94942E-03 Markov E=    -406.8867343     t=   131483.7
Qu      32992 E=     -407.2687072187 steps= 1283 RMS= 0.89076E-03 Markov E=    -406.8867343     t=   131489.8
Qu      32993 E=     -393.7073784007 steps=  569 RMS= 0.75343E-03 Markov E=    -407.2687072     t=   131491.9
Qu      32994 E=     -399.3351925189 steps=  685 RMS= 0.97779E-03 Markov E=    -407.2687072     t=   131494.7
Qu      32995 E=     -407.2549457280 steps=  323 RMS= 0.98512E-03 Markov E=    -407.2687072     t=   131495.6
Qu      32996 E=     -380.0852399375 steps= 1000 RMS= 0.99084E-03 Markov E=    -407.2549457     t=   131500.1
Qu      32997 E=     -407.2549924219 steps=  728 RMS= 0.67501E-03 Markov E=    -407.2549457     t=   131503.2
Qu      32998 E=     -407.2549544348 steps=  355 RMS= 0.98578E-03 Markov E=    -407.2549924     t=   131504.2
Qu      32999 E=     -394.4928224750 steps=  762 RMS= 0.99652E-03 Markov E=    -407.2549544     t=   131507.4
Qu      33000 E=     -395.6343547567 steps=  623 RMS= 0.79210E-03 Markov E=    -407.2549544     t=   131509.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      33001 E=     -389.3155863322 steps=  843 RMS= 0.69450E-03 Markov E=    -407.2549544     t=   131513.6
Qu      33002 E=     -407.2550107081 steps= 1134 RMS= 0.72329E-03 Markov E=    -407.2549544     t=   131518.9
Qu      33003 E=     -375.6182901214 steps=  524 RMS= 0.90238E-03 Markov E=    -407.2550107     t=   131520.8
Qu      33004 E=     -386.7248553258 steps=  899 RMS= 0.84157E-03 Markov E=    -407.2550107     t=   131524.8
Qu      33005 E=     -386.3378828360 steps=  838 RMS= 0.86856E-03 Markov E=    -407.2550107     t=   131528.5
Qu      33006 E=     -397.9174568910 steps=  534 RMS= 0.99565E-03 Markov E=    -407.2550107     t=   131530.4
Qu      33007 E=     -407.2548977782 steps=  396 RMS= 0.87098E-03 Markov E=    -407.2550107     t=   131531.6
Qu      33008 E=     -404.9267448916 steps=  577 RMS= 0.89100E-03 Markov E=    -407.2548978     t=   131533.8
Qu      33009 E=     -391.1290563230 steps= 1281 RMS= 0.81718E-03 Markov E=    -407.2548978     t=   131539.8
Qu      33010 E=     -402.3529848042 steps=  623 RMS= 0.86686E-03 Markov E=    -407.2548978     t=   131542.2
Qu      33011 E=     -404.6007395023 steps=  573 RMS= 0.90091E-03 Markov E=    -407.2548978     t=   131544.4
Qu      33012 E=     -397.6928537330 steps=  713 RMS= 0.92374E-03 Markov E=    -404.6007395     t=   131547.3
Qu      33013 E=     -393.9003379456 steps=  499 RMS= 0.97625E-03 Markov E=    -404.6007395     t=   131549.0
Qu      33014 E=     -404.6765420145 steps=  983 RMS= 0.98195E-03 Markov E=    -404.6007395     t=   131553.3
Qu      33015 E=     -395.0514664422 steps=  451 RMS= 0.75074E-03 Markov E=    -404.6765420     t=   131554.8
Qu      33016 E=     -404.6007351766 steps=  806 RMS= 0.91042E-03 Markov E=    -404.6765420     t=   131558.2
Qu      33017 E=     2096.8962053776 steps=  599 RMS= 0.87104E-03 Markov E=    -404.6007352     t=   131560.5
Qu      33018 E=     -393.9807279178 steps=  952 RMS= 0.90385E-03 Markov E=    -404.6007352     t=   131564.8
Qu      33019 E=     -385.1512113506 steps=  722 RMS= 0.91020E-03 Markov E=    -404.6007352     t=   131567.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33020  did not converge
Qu      33020 E=  1061150.1073866770 steps= 6532 RMS= 0.83891E-02 Markov E=    -404.6007352     t=   131604.5
Qu      33021 E=     -404.7769507139 steps=  764 RMS= 0.86161E-03 Markov E=    -404.6007352     t=   131607.7
Qu      33022 E=     -377.3529162946 steps=  760 RMS= 0.91814E-03 Markov E=    -404.7769507     t=   131610.9
Qu      33023 E=     -374.1781385274 steps=  705 RMS= 0.96062E-03 Markov E=    -404.7769507     t=   131613.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33024  did not converge
Qu      33024 E=     -389.2013636059 steps=  992 RMS=  4.6474     Markov E=    -404.7769507     t=   131618.2
Qu      33025 E=     -394.7494883479 steps=  362 RMS= 0.92019E-03 Markov E=    -404.7769507     t=   131619.2
Qu      33026 E=     -397.4003025027 steps=  746 RMS= 0.97080E-03 Markov E=    -404.7769507     t=   131622.3
Qu      33027 E=     -391.5102168531 steps=  748 RMS= 0.86657E-03 Markov E=    -404.7769507     t=   131625.5
Qu      33028 E=     -397.0496494608 steps=  496 RMS= 0.98805E-03 Markov E=    -404.7769507     t=   131627.3
Qu      33029 E=     -388.5423031275 steps=  699 RMS= 0.66011E-03 Markov E=    -404.7769507     t=   131630.2
Qu      33030 E=     -397.5155795222 steps=  890 RMS= 0.75513E-03 Markov E=    -404.7769507     t=   131634.1
Qu      33031 E=     -404.6006956900 steps=  393 RMS= 0.94154E-03 Markov E=    -404.7769507     t=   131635.3
Qu      33032 E=     -394.7504327476 steps=  577 RMS= 0.93010E-03 Markov E=    -404.6006957     t=   131637.4
Qu      33033 E=     2982.0322408545 steps=  847 RMS= 0.75246E-03 Markov E=    -404.6006957     t=   131641.0
Qu      33034 E=     -394.7495202355 steps=  673 RMS= 0.92823E-03 Markov E=    -404.6006957     t=   131643.7
Qu      33035 E=     -382.9858996698 steps=  746 RMS= 0.52455E-03 Markov E=    -404.6006957     t=   131646.7
Qu      33036 E=     -380.6930521054 steps=  875 RMS= 0.81242E-03 Markov E=    -404.6006957     t=   131650.6
Qu      33037 E=     -404.6007206362 steps=  392 RMS= 0.93284E-03 Markov E=    -404.6006957     t=   131651.8
Qu      33038 E=     -393.7274138953 steps=  828 RMS= 0.62505E-03 Markov E=    -404.6007206     t=   131655.4
WARNING - Quench   33039  did not converge
Qu      33039 E=   933287.8928871945 steps=10000 RMS=  17.010     Markov E=    -404.6007206     t=   131711.4
Qu      33040 E=     -397.4726972827 steps=  543 RMS= 0.98128E-03 Markov E=    -404.6007206     t=   131713.3
Qu      33041 E=     -398.6457220076 steps=  560 RMS= 0.86637E-03 Markov E=    -397.4726973     t=   131715.3
Qu      33042 E=     -382.7416480863 steps= 1185 RMS= 0.92269E-03 Markov E=    -398.6457220     t=   131720.7
Qu      33043 E=     -393.3271329648 steps=  857 RMS= 0.89769E-03 Markov E=    -398.6457220     t=   131724.4
Qu      33044 E=     -383.5618375238 steps=  551 RMS= 0.93794E-03 Markov E=    -398.6457220     t=   131726.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33045  did not converge
Qu      33045 E=   391340.4331890253 steps= 6348 RMS= 0.12994E-01 Markov E=    -398.6457220     t=   131762.2
Qu      33046 E=     -388.1487494778 steps=  510 RMS= 0.82549E-03 Markov E=    -398.6457220     t=   131764.0
Qu      33047 E=     -388.4145733998 steps=  598 RMS= 0.56465E-03 Markov E=    -398.6457220     t=   131766.3
Qu      33048 E=     -392.1735894198 steps=  616 RMS= 0.95684E-03 Markov E=    -398.6457220     t=   131768.6
Qu      33049 E=     2972.1511692186 steps=  858 RMS= 0.86253E-03 Markov E=    -398.6457220     t=   131772.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33050  did not converge
Qu      33050 E=     -397.2812327832 steps=  990 RMS= 0.39447E-02 Markov E=    -398.6457220     t=   131777.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      33051 E=     -380.2149795968 steps=  623 RMS= 0.75661E-03 Markov E=    -397.2812328     t=   131779.6
Qu      33052 E=     -397.4218425688 steps=  869 RMS= 0.91120E-03 Markov E=    -397.2812328     t=   131783.4
Qu      33053 E=     -390.4025177676 steps=  485 RMS= 0.72309E-03 Markov E=    -397.4218426     t=   131785.1
Qu      33054 E=     -394.1874696408 steps=  646 RMS= 0.79218E-03 Markov E=    -397.4218426     t=   131787.7
Qu      33055 E=     -401.3436325157 steps=  486 RMS= 0.76523E-03 Markov E=    -397.4218426     t=   131789.4
Qu      33056 E=     -396.0089644256 steps=  552 RMS= 0.74887E-03 Markov E=    -401.3436325     t=   131791.5
Qu      33057 E=     -392.0234873454 steps=  465 RMS= 0.82890E-03 Markov E=    -401.3436325     t=   131793.1
Qu      33058 E=     -391.2958588137 steps=  674 RMS= 0.86258E-03 Markov E=    -401.3436325     t=   131795.9
Qu      33059 E=     -399.8332245880 steps=  856 RMS= 0.97339E-03 Markov E=    -401.3436325     t=   131799.8
Qu      33060 E=     -398.7076181594 steps=  439 RMS= 0.96045E-03 Markov E=    -401.3436325     t=   131801.2
Qu      33061 E=     3279.2687845646 steps=  707 RMS= 0.80554E-03 Markov E=    -401.3436325     t=   131804.1
Qu      33062 E=     -398.3138310078 steps=  485 RMS= 0.95398E-03 Markov E=    -401.3436325     t=   131805.8
Qu      33063 E=     -402.5845361906 steps=  358 RMS= 0.97507E-03 Markov E=    -401.3436325     t=   131806.9
Qu      33064 E=     -402.5845705950 steps=  424 RMS= 0.86473E-03 Markov E=    -402.5845362     t=   131808.2
Qu      33065 E=     -391.6682092349 steps= 1051 RMS= 0.95763E-03 Markov E=    -402.5845706     t=   131813.2
Qu      33066 E=     -388.3142887785 steps=  450 RMS= 0.89488E-03 Markov E=    -402.5845706     t=   131814.7
Qu      33067 E=     -398.7076858068 steps=  795 RMS= 0.65133E-03 Markov E=    -402.5845706     t=   131818.1
Qu      33068 E=     -389.9080212553 steps=  752 RMS= 0.90039E-03 Markov E=    -402.5845706     t=   131821.2
Qu      33069 E=     -380.6633932268 steps=  836 RMS= 0.85076E-03 Markov E=    -402.5845706     t=   131824.7
Qu      33070 E=     -388.1759270546 steps= 1024 RMS= 0.82548E-03 Markov E=    -402.5845706     t=   131829.2
Qu      33071 E=     -379.8623706003 steps=  843 RMS= 0.75381E-03 Markov E=    -402.5845706     t=   131832.8
Qu      33072 E=     -402.5845312198 steps=  303 RMS= 0.96764E-03 Markov E=    -402.5845706     t=   131833.6
Qu      33073 E=     -388.7603778623 steps=  772 RMS= 0.60908E-03 Markov E=    -402.5845312     t=   131836.9
Qu      33074 E=     -403.6391513922 steps=  592 RMS= 0.87163E-03 Markov E=    -402.5845312     t=   131839.1
Qu      33075 E=     -386.0999269235 steps=  741 RMS= 0.97100E-03 Markov E=    -403.6391514     t=   131842.2
Qu      33076 E=     -397.6581158043 steps=  446 RMS= 0.88817E-03 Markov E=    -403.6391514     t=   131843.6
Qu      33077 E=     -393.0704679692 steps=  497 RMS= 0.80648E-03 Markov E=    -403.6391514     t=   131845.4
Qu      33078 E=     -400.1674765653 steps=  355 RMS= 0.83548E-03 Markov E=    -403.6391514     t=   131846.4
Qu      33079 E=     -403.6391758323 steps=  590 RMS= 0.79676E-03 Markov E=    -403.6391514     t=   131848.7
Qu      33080 E=     -389.0634398124 steps=  477 RMS= 0.97985E-03 Markov E=    -403.6391758     t=   131850.3
Qu      33081 E=     -384.5823911558 steps=  905 RMS= 0.98722E-03 Markov E=    -403.6391758     t=   131854.4
Qu      33082 E=     -396.0655627294 steps=  508 RMS= 0.88860E-03 Markov E=    -403.6391758     t=   131856.2
Qu      33083 E=     -397.4218743379 steps=  640 RMS= 0.68233E-03 Markov E=    -403.6391758     t=   131858.8
Qu      33084 E=     -396.9326621006 steps=  577 RMS= 0.97849E-03 Markov E=    -403.6391758     t=   131860.9
Qu      33085 E=     -397.6581201837 steps=  415 RMS= 0.91481E-03 Markov E=    -403.6391758     t=   131862.3
Qu      33086 E=     -378.3940290581 steps=  750 RMS= 0.99914E-03 Markov E=    -403.6391758     t=   131865.4
Qu      33087 E=     -397.4218863156 steps=  540 RMS= 0.91494E-03 Markov E=    -403.6391758     t=   131867.4
Qu      33088 E=     -403.6391616298 steps=  297 RMS= 0.85945E-03 Markov E=    -403.6391758     t=   131868.2
Qu      33089 E=     -395.5872208089 steps=  498 RMS= 0.86324E-03 Markov E=    -403.6391616     t=   131869.9
Qu      33090 E=     -397.6581363020 steps=  471 RMS= 0.82718E-03 Markov E=    -403.6391616     t=   131871.5
Qu      33091 E=     -397.6581076054 steps=  638 RMS= 0.66900E-03 Markov E=    -403.6391616     t=   131874.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33092  did not converge
Qu      33092 E=  1466576.0629708750 steps= 7843 RMS= 0.25119E-01 Markov E=    -403.6391616     t=   131918.1
Qu      33093 E=     -399.3002602889 steps=  366 RMS= 0.85898E-03 Markov E=    -403.6391616     t=   131919.2
Qu      33094 E=     -403.6391240660 steps=  337 RMS= 0.81847E-03 Markov E=    -403.6391616     t=   131920.1
Qu      33095 E=     -375.5319635163 steps=  604 RMS= 0.98072E-03 Markov E=    -403.6391241     t=   131922.4
Qu      33096 E=     -403.6391689142 steps=  349 RMS= 0.83237E-03 Markov E=    -403.6391241     t=   131923.4
Qu      33097 E=     -387.3441448484 steps=  504 RMS= 0.91648E-03 Markov E=    -403.6391689     t=   131925.2
Qu      33098 E=     -403.6390894460 steps=  736 RMS= 0.95679E-03 Markov E=    -403.6391689     t=   131928.3
Qu      33099 E=     -392.6095491677 steps=  601 RMS= 0.91509E-03 Markov E=    -403.6390894     t=   131930.6
Qu      33100 E=     -397.6581259452 steps=  583 RMS= 0.91214E-03 Markov E=    -403.6390894     t=   131932.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      33101 E=     2938.4423286256 steps= 1092 RMS= 0.98519E-03 Markov E=    -403.6390894     t=   131937.9
Qu      33102 E=     -401.0249623615 steps=  562 RMS= 0.96416E-03 Markov E=    -403.6390894     t=   131940.1
Qu      33103 E=     -395.5872358689 steps=  446 RMS= 0.75214E-03 Markov E=    -403.6390894     t=   131941.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33104  did not converge
Qu      33104 E=   160050.4709506801 steps= 6553 RMS= 0.16651E-02 Markov E=    -403.6390894     t=   131978.6
Qu      33105 E=     -388.3366867640 steps=  631 RMS= 0.96698E-03 Markov E=    -403.6390894     t=   131981.0
Qu      33106 E=     -403.6391478062 steps=  493 RMS= 0.90225E-03 Markov E=    -403.6390894     t=   131982.7
Qu      33107 E=     3269.8290242694 steps=  605 RMS= 0.83418E-03 Markov E=    -403.6391478     t=   131985.1
Qu      33108 E=     -403.6391683332 steps=  743 RMS= 0.78661E-03 Markov E=    -403.6391478     t=   131988.3
Qu      33109 E=     -384.9443040019 steps=  620 RMS= 0.74856E-03 Markov E=    -403.6391683     t=   131990.7
Qu      33110 E=     -399.2388944695 steps=  359 RMS= 0.91584E-03 Markov E=    -403.6391683     t=   131991.8
Qu      33111 E=     -396.2357084131 steps=  687 RMS= 0.61004E-03 Markov E=    -403.6391683     t=   131994.6
Qu      33112 E=     -400.1682108308 steps=  426 RMS= 0.98998E-03 Markov E=    -403.6391683     t=   131995.9
Qu      33113 E=     -395.2390357902 steps=  510 RMS= 0.91372E-03 Markov E=    -403.6391683     t=   131997.7
Qu      33114 E=     -394.9924744334 steps=  771 RMS= 0.98007E-03 Markov E=    -403.6391683     t=   132001.0
Qu      33115 E=     -380.0650944652 steps=  539 RMS= 0.87248E-03 Markov E=    -403.6391683     t=   132003.0
Qu      33116 E=     -396.0655210476 steps=  488 RMS= 0.95585E-03 Markov E=    -403.6391683     t=   132004.7
Qu      33117 E=     -395.5871172339 steps=  400 RMS= 0.94924E-03 Markov E=    -403.6391683     t=   132006.0
Qu      33118 E=     -384.5914301294 steps=  591 RMS= 0.78174E-03 Markov E=    -403.6391683     t=   132008.2
Qu      33119 E=     -375.9180216940 steps=  785 RMS= 0.93077E-03 Markov E=    -403.6391683     t=   132011.6
Qu      33120 E=     -384.9441016672 steps=  760 RMS= 0.80747E-03 Markov E=    -403.6391683     t=   132014.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33121  did not converge
Qu      33121 E=   374107.5503045550 steps= 6263 RMS= 0.50512E-02 Markov E=    -403.6391683     t=   132049.8
Qu      33122 E=     -384.8100213047 steps=  800 RMS= 0.87352E-03 Markov E=    -403.6391683     t=   132053.3
Qu      33123 E=     -385.5954939480 steps=  494 RMS= 0.91270E-03 Markov E=    -403.6391683     t=   132055.0
Qu      33124 E=     -397.3127177621 steps=  633 RMS= 0.92796E-03 Markov E=    -403.6391683     t=   132057.5
Qu      33125 E=     6945.2763561963 steps=  855 RMS= 0.92157E-03 Markov E=    -403.6391683     t=   132061.2
Qu      33126 E=     -403.6391141846 steps=  395 RMS= 0.93142E-03 Markov E=    -403.6391683     t=   132062.4
Qu      33127 E=     -403.6391616657 steps=  336 RMS= 0.81807E-03 Markov E=    -403.6391142     t=   132063.4
Qu      33128 E=     -403.6391278808 steps=  349 RMS= 0.97067E-03 Markov E=    -403.6391617     t=   132064.4
Qu      33129 E=     -399.9375811295 steps=  422 RMS= 0.92445E-03 Markov E=    -403.6391279     t=   132065.7
Qu      33130 E=     -391.6432020851 steps=  465 RMS= 0.97351E-03 Markov E=    -399.9375811     t=   132067.3
Qu      33131 E=     3279.5217577126 steps=  994 RMS= 0.87705E-03 Markov E=    -399.9375811     t=   132071.8
Qu      33132 E=     -399.9375103243 steps=  394 RMS= 0.88536E-03 Markov E=    -399.9375811     t=   132073.0
Qu      33133 E=     -399.9375576745 steps=  312 RMS= 0.99146E-03 Markov E=    -399.9375103     t=   132073.9
Qu      33134 E=     -391.6432764328 steps=  463 RMS= 0.75033E-03 Markov E=    -399.9375577     t=   132075.4
Qu      33135 E=     -391.8013959788 steps=  561 RMS= 0.87942E-03 Markov E=    -399.9375577     t=   132077.5
Qu      33136 E=     -387.8241794075 steps=  571 RMS= 0.96143E-03 Markov E=    -399.9375577     t=   132079.7
Qu      33137 E=     -392.7924839286 steps=  714 RMS= 0.86469E-03 Markov E=    -399.9375577     t=   132082.7
Qu      33138 E=     -391.6432519366 steps=  491 RMS= 0.97051E-03 Markov E=    -399.9375577     t=   132084.4
Qu      33139 E=     -391.6432765805 steps=  628 RMS= 0.95745E-03 Markov E=    -399.9375577     t=   132086.8
Qu      33140 E=     -392.4483237270 steps=  661 RMS= 0.97494E-03 Markov E=    -399.9375577     t=   132089.4
Qu      33141 E=     -391.6432016432 steps=  536 RMS= 0.93770E-03 Markov E=    -399.9375577     t=   132091.3
Qu      33142 E=     -395.4026223804 steps=  450 RMS= 0.93446E-03 Markov E=    -399.9375577     t=   132092.8
Qu      33143 E=     -399.9375823847 steps=  618 RMS= 0.88409E-03 Markov E=    -399.9375577     t=   132095.1
Qu      33144 E=     -391.6432559972 steps=  490 RMS= 0.94169E-03 Markov E=    -399.9375824     t=   132096.8
Qu      33145 E=     -395.1963839493 steps=  426 RMS= 0.94510E-03 Markov E=    -399.9375824     t=   132098.2
Qu      33146 E=     -387.9582140304 steps=  544 RMS= 0.86400E-03 Markov E=    -399.9375824     t=   132100.1
Qu      33147 E=     -392.7925332226 steps=  714 RMS= 0.69483E-03 Markov E=    -399.9375824     t=   132103.0
Qu      33148 E=     -382.7815066197 steps=  649 RMS= 0.81688E-03 Markov E=    -399.9375824     t=   132105.6
Qu      33149 E=     -380.1815456250 steps=  689 RMS= 0.61778E-03 Markov E=    -399.9375824     t=   132108.2
Qu      33150 E=     -393.7886518552 steps=  483 RMS= 0.80462E-03 Markov E=    -399.9375824     t=   132109.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      33151 E=     -392.7924949094 steps=  626 RMS= 0.86175E-03 Markov E=    -399.9375824     t=   132112.3
Qu      33152 E=     -391.6431955854 steps=  717 RMS= 0.74108E-03 Markov E=    -399.9375824     t=   132115.3
Qu      33153 E=     -382.6475966627 steps=  988 RMS= 0.71336E-03 Markov E=    -399.9375824     t=   132119.7
Qu      33154 E=     -396.4675221133 steps=  382 RMS= 0.98670E-03 Markov E=    -399.9375824     t=   132120.9
Qu      33155 E=     -387.2977800655 steps=  837 RMS= 0.95322E-03 Markov E=    -399.9375824     t=   132124.6
Qu      33156 E=     -392.4483195287 steps=  373 RMS= 0.76039E-03 Markov E=    -399.9375824     t=   132125.7
Qu      33157 E=     -392.8112629593 steps=  702 RMS= 0.93085E-03 Markov E=    -399.9375824     t=   132128.6
Qu      33158 E=     -399.9375468241 steps=  400 RMS= 0.93168E-03 Markov E=    -399.9375824     t=   132129.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33159  did not converge
Qu      33159 E=     -380.4793347905 steps=  980 RMS= 0.19271     Markov E=    -399.9375468     t=   132134.2
Qu      33160 E=     -400.3449342976 steps=  931 RMS= 0.87551E-03 Markov E=    -399.9375468     t=   132138.4
Qu      33161 E=     -390.3789211728 steps=  480 RMS= 0.70738E-03 Markov E=    -400.3449343     t=   132140.0
Qu      33162 E=     -396.4494525477 steps=  634 RMS= 0.58155E-03 Markov E=    -400.3449343     t=   132142.5
Qu      33163 E=     5462.0145531056 steps=  777 RMS= 0.99192E-03 Markov E=    -400.3449343     t=   132145.8
Qu      33164 E=     -381.1066645172 steps=  683 RMS= 0.98302E-03 Markov E=    -400.3449343     t=   132148.6
Qu      33165 E=     -392.7925289235 steps=  520 RMS= 0.97062E-03 Markov E=    -400.3449343     t=   132150.4
Qu      33166 E=     -391.8013233688 steps=  728 RMS= 0.92730E-03 Markov E=    -400.3449343     t=   132153.5
Qu      33167 E=     -380.1177891857 steps=  769 RMS= 0.97377E-03 Markov E=    -400.3449343     t=   132156.7
Qu      33168 E=     -389.0962912744 steps=  451 RMS= 0.90010E-03 Markov E=    -400.3449343     t=   132158.2
Qu      33169 E=     -389.4539563743 steps=  611 RMS= 0.79769E-03 Markov E=    -400.3449343     t=   132160.5
Qu      33170 E=     -398.2105938683 steps=  500 RMS= 0.92854E-03 Markov E=    -400.3449343     t=   132162.2
Qu      33171 E=     -400.0390852602 steps=  416 RMS= 0.77505E-03 Markov E=    -400.3449343     t=   132163.5
Qu      33172 E=     -390.8554349239 steps=  409 RMS= 0.96351E-03 Markov E=    -400.0390853     t=   132164.7
Qu      33173 E=     -390.8554256076 steps=  502 RMS= 0.95257E-03 Markov E=    -400.0390853     t=   132166.5
Qu      33174 E=     -391.9798022941 steps=  670 RMS= 0.74804E-03 Markov E=    -400.0390853     t=   132169.1
Qu      33175 E=     -393.9180416523 steps=  488 RMS= 0.91083E-03 Markov E=    -400.0390853     t=   132170.8
Qu      33176 E=     -381.0574002407 steps=  742 RMS= 0.68968E-03 Markov E=    -400.0390853     t=   132173.7
Qu      33177 E=     -386.6158422258 steps=  456 RMS= 0.93068E-03 Markov E=    -400.0390853     t=   132175.2
Qu      33178 E=     -400.0390652923 steps=  345 RMS= 0.91820E-03 Markov E=    -400.0390853     t=   132176.1
Qu      33179 E=     -390.8554218277 steps=  461 RMS= 0.70538E-03 Markov E=    -400.0390653     t=   132177.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33180  did not converge
Qu      33180 E=     -382.0973678547 steps=  983 RMS= 0.85375E-01 Markov E=    -400.0390653     t=   132182.0
Qu      33181 E=     -392.6022827464 steps=  818 RMS= 0.88212E-03 Markov E=    -400.0390653     t=   132185.5
Qu      33182 E=     -383.7985357980 steps=  799 RMS= 0.77808E-03 Markov E=    -400.0390653     t=   132188.9
Qu      33183 E=     -400.5489227515 steps=  386 RMS= 0.88934E-03 Markov E=    -400.0390653     t=   132190.1
Qu      33184 E=     -394.9032433802 steps=  490 RMS= 0.94344E-03 Markov E=    -400.5489228     t=   132191.8
Qu      33185 E=     -397.2404076028 steps=  420 RMS= 0.84319E-03 Markov E=    -400.5489228     t=   132193.1
Qu      33186 E=     -387.7627041562 steps=  702 RMS= 0.95178E-03 Markov E=    -400.5489228     t=   132196.0
Qu      33187 E=     -385.8255795299 steps=  505 RMS= 0.88159E-03 Markov E=    -400.5489228     t=   132197.7
Qu      33188 E=     -400.5489267489 steps=  432 RMS= 0.96350E-03 Markov E=    -400.5489228     t=   132199.1
Qu      33189 E=     -394.9112459080 steps=  577 RMS= 0.61816E-03 Markov E=    -400.5489267     t=   132201.3
Qu      33190 E=     3290.1402796159 steps=  977 RMS= 0.84180E-03 Markov E=    -400.5489267     t=   132205.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33191  did not converge
Qu      33191 E=  1971332.9833945410 steps= 7383 RMS= 0.15151E-01 Markov E=    -400.5489267     t=   132246.8
Qu      33192 E=     -400.5488684763 steps=  733 RMS= 0.93282E-03 Markov E=    -400.5489267     t=   132249.8
Qu      33193 E=     -387.0485196512 steps=  827 RMS= 0.95014E-03 Markov E=    -400.5488685     t=   132253.3
Qu      33194 E=     -394.9032264873 steps=  573 RMS= 0.89541E-03 Markov E=    -400.5488685     t=   132255.4
Qu      33195 E=     -393.9852389626 steps=  379 RMS= 0.97012E-03 Markov E=    -400.5488685     t=   132256.5
Qu      33196 E=     -395.0016217788 steps=  806 RMS= 0.70358E-03 Markov E=    -400.5488685     t=   132259.9
Qu      33197 E=     -386.9590815476 steps=  739 RMS= 0.61991E-03 Markov E=    -400.5488685     t=   132262.9
Qu      33198 E=     -392.5270360605 steps=  811 RMS= 0.75677E-03 Markov E=    -400.5488685     t=   132266.3
Qu      33199 E=     -391.5696474585 steps=  813 RMS= 0.93117E-03 Markov E=    -400.5488685     t=   132269.6
Qu      33200 E=     -399.2523521978 steps=  564 RMS= 0.88553E-03 Markov E=    -400.5488685     t=   132271.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      33201 E=     -384.2103626780 steps=  776 RMS= 0.90794E-03 Markov E=    -399.2523522     t=   132275.0
Qu      33202 E=     -399.2523473778 steps=  402 RMS= 0.98939E-03 Markov E=    -399.2523522     t=   132276.2
Qu      33203 E=     -395.0691838376 steps=  629 RMS= 0.66589E-03 Markov E=    -399.2523474     t=   132278.7
Qu      33204 E=     -397.3022789199 steps=  652 RMS= 0.72517E-03 Markov E=    -399.2523474     t=   132281.3
Qu      33205 E=     -398.6596127702 steps=  470 RMS= 0.84643E-03 Markov E=    -397.3022789     t=   132283.0
Qu      33206 E=     -386.4314106664 steps=  401 RMS= 0.92443E-03 Markov E=    -398.6596128     t=   132284.2
Qu      33207 E=     -399.8370948686 steps=  643 RMS= 0.94891E-03 Markov E=    -398.6596128     t=   132286.8
Qu      33208 E=     -395.1467314330 steps=  492 RMS= 0.88395E-03 Markov E=    -399.8370949     t=   132288.5
Qu      33209 E=     -390.2590794923 steps=  480 RMS= 0.98656E-03 Markov E=    -395.1467314     t=   132290.2
Qu      33210 E=     -394.8127596465 steps=  814 RMS= 0.73272E-03 Markov E=    -395.1467314     t=   132293.6
Qu      33211 E=     -385.5749400239 steps=  740 RMS= 0.90166E-03 Markov E=    -394.8127596     t=   132296.7
Qu      33212 E=     2098.7269532249 steps=  793 RMS= 0.95631E-03 Markov E=    -394.8127596     t=   132300.1
Qu      33213 E=     -394.5622770904 steps=  436 RMS= 0.79268E-03 Markov E=    -394.8127596     t=   132301.5
Qu      33214 E=     -402.6203233980 steps=  430 RMS= 0.87499E-03 Markov E=    -394.5622771     t=   132302.9
Qu      33215 E=   147678.2375641517 steps= 3607 RMS= 0.87092E-03 Markov E=    -402.6203234     t=   132322.6
Qu      33216 E=     -389.9926282166 steps=  665 RMS= 0.89477E-03 Markov E=    -402.6203234     t=   132325.3
Qu      33217 E=     -402.6230367625 steps=  451 RMS= 0.89212E-03 Markov E=    -402.6203234     t=   132326.8
Qu      33218 E=     -393.1590732932 steps=  472 RMS= 0.72841E-03 Markov E=    -402.6230368     t=   132328.3
Qu      33219 E=     -398.1734005358 steps=  488 RMS= 0.97477E-03 Markov E=    -402.6230368     t=   132330.0
Qu      33220 E=     -402.6230342868 steps=  377 RMS= 0.93359E-03 Markov E=    -402.6230368     t=   132331.1
Qu      33221 E=     -387.8094284054 steps=  735 RMS= 0.69597E-03 Markov E=    -402.6230343     t=   132334.0
Qu      33222 E=     -398.6658329934 steps=  580 RMS= 0.85928E-03 Markov E=    -402.6230343     t=   132336.2
Qu      33223 E=     -394.5623668527 steps=  631 RMS= 0.95842E-03 Markov E=    -402.6230343     t=   132338.6
Qu      33224 E=     -393.1472738542 steps=  639 RMS= 0.85959E-03 Markov E=    -402.6230343     t=   132341.1
Qu      33225 E=     -393.6212092606 steps=  425 RMS= 0.88268E-03 Markov E=    -402.6230343     t=   132342.4
Qu      33226 E=     -398.6658318430 steps=  366 RMS= 0.80651E-03 Markov E=    -402.6230343     t=   132343.4
Qu      33227 E=     -394.5623791838 steps=  689 RMS= 0.72268E-03 Markov E=    -402.6230343     t=   132346.2
Qu      33228 E=     -394.5622886091 steps=  578 RMS= 0.98650E-03 Markov E=    -402.6230343     t=   132348.4
Qu      33229 E=     -391.1229214521 steps=  560 RMS= 0.96685E-03 Markov E=    -402.6230343     t=   132350.5
Qu      33230 E=     -398.1761577858 steps=  664 RMS= 0.81987E-03 Markov E=    -402.6230343     t=   132353.2
Qu      33231 E=     2981.3632110204 steps=  842 RMS= 0.66250E-03 Markov E=    -402.6230343     t=   132356.8
Qu      33232 E=     -383.9926103030 steps=  540 RMS= 0.77547E-03 Markov E=    -402.6230343     t=   132358.7
Qu      33233 E=     -395.1106967044 steps=  729 RMS= 0.61179E-03 Markov E=    -402.6230343     t=   132361.7
Qu      33234 E=     -397.4932272755 steps=  583 RMS= 0.92322E-03 Markov E=    -402.6230343     t=   132363.9
Qu      33235 E=     -401.6960654833 steps=  480 RMS= 0.93070E-03 Markov E=    -402.6230343     t=   132365.6
Qu      33236 E=     -396.1851971160 steps=  711 RMS= 0.96356E-03 Markov E=    -402.6230343     t=   132368.5
Qu      33237 E=     -402.6230357813 steps=  281 RMS= 0.94110E-03 Markov E=    -402.6230343     t=   132369.3
Qu      33238 E=     -394.2224170727 steps=  808 RMS= 0.73224E-03 Markov E=    -402.6230358     t=   132372.7
Qu      33239 E=     -394.5622934255 steps=  676 RMS= 0.69562E-03 Markov E=    -402.6230358     t=   132375.4
Qu      33240 E=     -394.5625732319 steps=  593 RMS= 0.94276E-03 Markov E=    -402.6230358     t=   132377.7
Qu      33241 E=     -383.2947962717 steps=  455 RMS= 0.81093E-03 Markov E=    -402.6230358     t=   132379.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33242  did not converge
Qu      33242 E=   401914.8063605683 steps= 9606 RMS= 0.38240E-02 Markov E=    -402.6230358     t=   132433.1
Qu      33243 E=     -402.6230405314 steps=  376 RMS= 0.87585E-03 Markov E=    -402.6230358     t=   132434.2
Qu      33244 E=     -391.3162677703 steps=  954 RMS= 0.95174E-03 Markov E=    -402.6230405     t=   132438.5
Qu      33245 E=     -393.6147775638 steps=  430 RMS= 0.87723E-03 Markov E=    -402.6230405     t=   132439.8
Qu      33246 E=     -402.6230099416 steps=  344 RMS= 0.91812E-03 Markov E=    -402.6230405     t=   132440.8
Qu      33247 E=     -398.6658078050 steps=  357 RMS= 0.96934E-03 Markov E=    -402.6230099     t=   132441.8
Qu      33248 E=     3269.8311827614 steps=  810 RMS= 0.67090E-03 Markov E=    -402.6230099     t=   132445.3
Qu      33249 E=     -384.1641152031 steps=  753 RMS= 0.88442E-03 Markov E=    -402.6230099     t=   132448.5
Qu      33250 E=     -403.0782182075 steps=  429 RMS= 0.90129E-03 Markov E=    -402.6230099     t=   132449.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      33251 E=     -398.0023996966 steps=  459 RMS= 0.80613E-03 Markov E=    -403.0782182     t=   132451.3
Qu      33252 E=     -403.0782012644 steps=  369 RMS= 0.86975E-03 Markov E=    -403.0782182     t=   132452.4
Qu      33253 E=     -397.7760327562 steps=  396 RMS= 0.98574E-03 Markov E=    -403.0782013     t=   132453.6
Qu      33254 E=     -398.6835620652 steps=  477 RMS= 0.95668E-03 Markov E=    -403.0782013     t=   132455.2
Qu      33255 E=     -393.4502341999 steps=  713 RMS= 0.80999E-03 Markov E=    -403.0782013     t=   132458.1
Qu      33256 E=     -398.6835284108 steps=  369 RMS= 0.99944E-03 Markov E=    -403.0782013     t=   132459.1
Qu      33257 E=     -400.6717625509 steps=  442 RMS= 0.96875E-03 Markov E=    -403.0782013     t=   132460.5
Qu      33258 E=     -398.6835343288 steps=  381 RMS= 0.94380E-03 Markov E=    -403.0782013     t=   132461.7
WARNING - Quench   33259  did not converge
Qu      33259 E=  1027864.7187642780 steps=10000 RMS=  3.0553     Markov E=    -403.0782013     t=   132518.0
Qu      33260 E=     -402.3256258181 steps=  746 RMS= 0.92397E-03 Markov E=    -403.0782013     t=   132521.1
Qu      33261 E=     -398.0024077530 steps=  530 RMS= 0.85422E-03 Markov E=    -403.0782013     t=   132523.0
Qu      33262 E=     -402.6203213638 steps=  589 RMS= 0.76219E-03 Markov E=    -403.0782013     t=   132525.2
Qu      33263 E=     -403.2133654282 steps=  372 RMS= 0.82490E-03 Markov E=    -403.0782013     t=   132526.3
Qu      33264 E=     -403.2133594570 steps=  289 RMS= 0.93932E-03 Markov E=    -403.2133654     t=   132527.0
Qu      33265 E=     -390.5464191746 steps=  748 RMS= 0.82844E-03 Markov E=    -403.2133595     t=   132530.1
Qu      33266 E=     -380.9784468216 steps=  757 RMS= 0.96567E-03 Markov E=    -403.2133595     t=   132533.2
Qu      33267 E=     -390.0288065945 steps=  438 RMS= 0.98242E-03 Markov E=    -403.2133595     t=   132534.6
Qu      33268 E=     -403.2133590910 steps=  399 RMS= 0.82572E-03 Markov E=    -403.2133595     t=   132535.9
Qu      33269 E=     -398.7357444977 steps=  333 RMS= 0.93245E-03 Markov E=    -403.2133591     t=   132536.8
Qu      33270 E=     -403.0782119347 steps=  333 RMS= 0.84163E-03 Markov E=    -403.2133591     t=   132537.7
Qu      33271 E=     -398.6658251626 steps=  458 RMS= 0.80486E-03 Markov E=    -403.2133591     t=   132539.3
Qu      33272 E=     -398.6658390203 steps=  478 RMS= 0.79820E-03 Markov E=    -398.6658252     t=   132540.9
Qu      33273 E=     -402.6230654833 steps=  437 RMS= 0.98452E-03 Markov E=    -398.6658390     t=   132542.3
Qu      33274 E=     -399.1680929989 steps=  448 RMS= 0.90882E-03 Markov E=    -402.6230655     t=   132543.8
Qu      33275 E=     -397.2955055665 steps=  414 RMS= 0.87613E-03 Markov E=    -399.1680930     t=   132545.1
Qu      33276 E=     -382.1578495774 steps=  751 RMS= 0.95631E-03 Markov E=    -399.1680930     t=   132548.2
Qu      33277 E=     -392.4481153755 steps=  775 RMS= 0.91769E-03 Markov E=    -399.1680930     t=   132551.5
Qu      33278 E=     -374.9483235622 steps=  615 RMS= 0.79370E-03 Markov E=    -399.1680930     t=   132553.8
Qu      33279 E=     -399.1680844488 steps=  390 RMS= 0.92926E-03 Markov E=    -399.1680930     t=   132555.0
Qu      33280 E=     -386.2952872585 steps=  592 RMS= 0.84729E-03 Markov E=    -399.1680844     t=   132557.2
Qu      33281 E=     -381.7132871563 steps=  764 RMS= 0.89658E-03 Markov E=    -399.1680844     t=   132560.3
Qu      33282 E=     -399.3111782278 steps=  405 RMS= 0.90027E-03 Markov E=    -399.1680844     t=   132561.5
Qu      33283 E=     2981.5397940134 steps=  566 RMS= 0.98943E-03 Markov E=    -399.3111782     t=   132563.6
Qu      33284 E=     -391.8127551421 steps=  525 RMS= 0.99426E-03 Markov E=    -399.3111782     t=   132565.4
Qu      33285 E=     -382.3696148458 steps=  938 RMS= 0.85733E-03 Markov E=    -399.3111782     t=   132569.5
Qu      33286 E=     -392.4849179305 steps=  664 RMS= 0.90575E-03 Markov E=    -399.3111782     t=   132572.1
Qu      33287 E=     -377.7144895572 steps=  679 RMS= 0.80542E-03 Markov E=    -399.3111782     t=   132574.9
Qu      33288 E=     -401.2661877571 steps=  400 RMS= 0.96668E-03 Markov E=    -399.3111782     t=   132576.1
Qu      33289 E=     -401.2662331166 steps=  579 RMS= 0.91888E-03 Markov E=    -401.2661878     t=   132578.2
Qu      33290 E=     -401.2661870448 steps=  352 RMS= 0.92180E-03 Markov E=    -401.2662331     t=   132579.3
Qu      33291 E=     -398.7467868652 steps=  727 RMS= 0.90943E-03 Markov E=    -401.2661870     t=   132582.2
Qu      33292 E=     -401.2661887803 steps=  427 RMS= 0.97653E-03 Markov E=    -401.2661870     t=   132583.5
Qu      33293 E=     -402.5191336924 steps=  430 RMS= 0.99535E-03 Markov E=    -401.2661888     t=   132584.9
Qu      33294 E=     -402.5191427615 steps=  395 RMS= 0.91859E-03 Markov E=    -402.5191337     t=   132586.1
Qu      33295 E=     -401.2662160534 steps=  444 RMS= 0.85097E-03 Markov E=    -402.5191428     t=   132587.6
Qu      33296 E=     -401.2662130505 steps=  382 RMS= 0.99847E-03 Markov E=    -401.2662161     t=   132588.7
Qu      33297 E=     -388.6968118769 steps=  569 RMS= 0.84276E-03 Markov E=    -401.2662131     t=   132590.8
Qu      33298 E=     -398.3629013525 steps=  482 RMS= 0.73434E-03 Markov E=    -401.2662131     t=   132592.5
Qu      33299 E=     -398.3628607503 steps=  661 RMS= 0.82907E-03 Markov E=    -401.2662131     t=   132595.2
Qu      33300 E=     -398.6622224229 steps=  727 RMS= 0.67965E-03 Markov E=    -398.3628608     t=   132598.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      33301 E=     -398.6585858930 steps=  488 RMS= 0.81199E-03 Markov E=    -398.6622224     t=   132599.9
Qu      33302 E=     -402.1857021142 steps=  385 RMS= 0.55382E-03 Markov E=    -398.6585859     t=   132601.1
Qu      33303 E=     -398.2902983643 steps=  793 RMS= 0.88362E-03 Markov E=    -402.1857021     t=   132604.4
Qu      33304 E=     -383.8274499646 steps=  497 RMS= 0.70788E-03 Markov E=    -402.1857021     t=   132606.0
Qu      33305 E=     -402.6230491018 steps=  399 RMS= 0.95647E-03 Markov E=    -402.1857021     t=   132607.2
Qu      33306 E=     -402.6230701054 steps=  454 RMS= 0.96688E-03 Markov E=    -402.6230491     t=   132608.6
Qu      33307 E=   147676.0876726412 steps= 3715 RMS= 0.95482E-03 Markov E=    -402.6230701     t=   132628.5
Qu      33308 E=     -398.6835545388 steps=  388 RMS= 0.85641E-03 Markov E=    -402.6230701     t=   132629.6
Qu      33309 E=     -385.3133894632 steps=  530 RMS= 0.85792E-03 Markov E=    -402.6230701     t=   132631.5
Qu      33310 E=     -393.9553879287 steps=  866 RMS= 0.97713E-03 Markov E=    -402.6230701     t=   132635.1
Qu      33311 E=     -394.5623130814 steps= 1071 RMS= 0.63690E-03 Markov E=    -402.6230701     t=   132639.8
Qu      33312 E=     -395.7170072951 steps=  577 RMS= 0.94424E-03 Markov E=    -402.6230701     t=   132642.0
Qu      33313 E=     -396.3792699874 steps=  481 RMS= 0.99257E-03 Markov E=    -402.6230701     t=   132643.7
Qu      33314 E=     -402.1439544754 steps=  472 RMS= 0.91328E-03 Markov E=    -402.6230701     t=   132645.3
Qu      33315 E=     -398.7432673854 steps=  841 RMS= 0.59727E-03 Markov E=    -402.1439545     t=   132649.0
Qu      33316 E=     -390.8697851946 steps=  560 RMS= 0.99337E-03 Markov E=    -402.1439545     t=   132651.1
Qu      33317 E=     -393.5061467698 steps=  691 RMS= 0.92403E-03 Markov E=    -402.1439545     t=   132653.9
Qu      33318 E=     -385.6664313687 steps=  587 RMS= 0.95112E-03 Markov E=    -402.1439545     t=   132656.2
Qu      33319 E=     -398.7005429041 steps=  752 RMS= 0.88298E-03 Markov E=    -402.1439545     t=   132659.4
Qu      33320 E=     -389.9934678941 steps=  711 RMS= 0.96573E-03 Markov E=    -398.7005429     t=   132662.3
Qu      33321 E=     -397.9356671047 steps=  450 RMS= 0.63486E-03 Markov E=    -398.7005429     t=   132663.8
Qu      33322 E=     -402.1439450443 steps=  387 RMS= 0.82837E-03 Markov E=    -397.9356671     t=   132664.9
Qu      33323 E=     -399.0222936992 steps=  534 RMS= 0.89933E-03 Markov E=    -402.1439450     t=   132666.8
Qu      33324 E=     -392.8506123907 steps=  423 RMS= 0.98310E-03 Markov E=    -402.1439450     t=   132668.1
Qu      33325 E=     -398.3193182093 steps=  401 RMS= 0.89355E-03 Markov E=    -402.1439450     t=   132669.3
Qu      33326 E=     -394.7421161673 steps=  539 RMS= 0.93239E-03 Markov E=    -402.1439450     t=   132671.3
Qu      33327 E=     -388.3670823005 steps=  628 RMS= 0.95312E-03 Markov E=    -402.1439450     t=   132673.7
Qu      33328 E=     -393.6147890361 steps=  552 RMS= 0.95883E-03 Markov E=    -402.1439450     t=   132675.7
Qu      33329 E=     -395.8758414757 steps=  511 RMS= 0.97066E-03 Markov E=    -402.1439450     t=   132677.5
Qu      33330 E=     -402.1439132927 steps=  303 RMS= 0.97221E-03 Markov E=    -402.1439450     t=   132678.3
Qu      33331 E=     -399.8370836615 steps=  411 RMS= 0.82665E-03 Markov E=    -402.1439133     t=   132679.6
Qu      33332 E=     -380.6140722051 steps=  866 RMS= 0.93416E-03 Markov E=    -402.1439133     t=   132683.3
Qu      33333 E=     -402.1439322030 steps=  403 RMS= 0.81802E-03 Markov E=    -402.1439133     t=   132684.5
Qu      33334 E=     -390.9720372542 steps=  465 RMS= 0.96664E-03 Markov E=    -402.1439322     t=   132686.1
Qu      33335 E=     -402.1439500245 steps=  490 RMS= 0.83290E-03 Markov E=    -402.1439322     t=   132687.7
Qu      33336 E=     -390.1813723858 steps=  746 RMS= 0.84155E-03 Markov E=    -402.1439500     t=   132690.7
Qu      33337 E=     -393.6951153555 steps=  596 RMS= 0.93116E-03 Markov E=    -402.1439500     t=   132692.9
Qu      33338 E=     -400.2922186593 steps=  394 RMS= 0.80928E-03 Markov E=    -402.1439500     t=   132694.1
Qu      33339 E=     -402.1403435442 steps=  569 RMS= 0.98283E-03 Markov E=    -402.1439500     t=   132696.2
Qu      33340 E=     -393.7664476280 steps=  529 RMS= 0.97415E-03 Markov E=    -402.1403435     t=   132698.1
Qu      33341 E=     -402.1439762037 steps=  553 RMS= 0.92847E-03 Markov E=    -402.1403435     t=   132700.2
Qu      33342 E=     -387.5096679604 steps=  525 RMS= 0.85627E-03 Markov E=    -402.1439762     t=   132702.0
Qu      33343 E=     -402.1439358947 steps=  382 RMS= 0.86093E-03 Markov E=    -402.1439762     t=   132703.2
Qu      33344 E=     -393.6519441125 steps=  877 RMS= 0.98589E-03 Markov E=    -402.1439359     t=   132707.0
Qu      33345 E=     -396.6915216207 steps=  723 RMS= 0.59572E-03 Markov E=    -402.1439359     t=   132710.1
Qu      33346 E=     -383.2161811317 steps=  930 RMS= 0.94880E-03 Markov E=    -402.1439359     t=   132714.3
Qu      33347 E=     -402.5191130179 steps=  347 RMS= 0.98862E-03 Markov E=    -402.1439359     t=   132715.2
Qu      33348 E=     -398.3629174857 steps=  529 RMS= 0.81602E-03 Markov E=    -402.5191130     t=   132717.2
Qu      33349 E=     -402.5191298594 steps=  472 RMS= 0.94884E-03 Markov E=    -402.5191130     t=   132718.8
Qu      33350 E=     -392.3393601883 steps=  492 RMS= 0.89185E-03 Markov E=    -402.5191299     t=   132720.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      33351 E=     2113.0491979647 steps=  599 RMS= 0.90776E-03 Markov E=    -402.5191299     t=   132722.8
Qu      33352 E=     -402.5191795480 steps=  614 RMS= 0.99356E-03 Markov E=    -402.5191299     t=   132725.2
Qu      33353 E=     -391.7351969290 steps=  395 RMS= 0.88534E-03 Markov E=    -402.5191795     t=   132726.4
Qu      33354 E=     -398.3628765734 steps=  422 RMS= 0.94471E-03 Markov E=    -402.5191795     t=   132727.7
Qu      33355 E=     -383.2000254012 steps=  785 RMS= 0.91500E-03 Markov E=    -402.5191795     t=   132731.1
Qu      33356 E=     -397.8898037539 steps=  429 RMS= 0.99617E-03 Markov E=    -402.5191795     t=   132732.5
Qu      33357 E=     -398.3628731099 steps=  487 RMS= 0.93288E-03 Markov E=    -402.5191795     t=   132734.1
Qu      33358 E=     -402.1857119925 steps=  484 RMS= 0.88693E-03 Markov E=    -402.5191795     t=   132735.7
Qu      33359 E=     -394.3394275398 steps=  636 RMS= 0.98453E-03 Markov E=    -402.1857120     t=   132738.2
Qu      33360 E=     -402.4363035134 steps=  422 RMS= 0.92365E-03 Markov E=    -402.1857120     t=   132739.5
Qu      33361 E=     -402.4362932532 steps=  335 RMS= 0.99195E-03 Markov E=    -402.4363035     t=   132740.4
Qu      33362 E=     -386.0827210424 steps=  475 RMS= 0.88645E-03 Markov E=    -402.4362933     t=   132741.9
Qu      33363 E=     -381.6184299486 steps=  633 RMS= 0.84452E-03 Markov E=    -402.4362933     t=   132744.3
Qu      33364 E=     -386.6189215423 steps=  996 RMS= 0.89697E-03 Markov E=    -402.4362933     t=   132748.8
Qu      33365 E=     -398.7003960927 steps=  697 RMS= 0.98391E-03 Markov E=    -402.4362933     t=   132751.6
Qu      33366 E=     -398.6913803258 steps=  481 RMS= 0.94141E-03 Markov E=    -402.4362933     t=   132753.3
Qu      33367 E=     -398.6914849621 steps=  436 RMS= 0.76779E-03 Markov E=    -402.4362933     t=   132754.7
Qu      33368 E=     -374.7918986317 steps=  729 RMS= 0.93749E-03 Markov E=    -402.4362933     t=   132757.7
Qu      33369 E=     2980.0083554117 steps=  666 RMS= 0.74705E-03 Markov E=    -402.4362933     t=   132760.3
Qu      33370 E=     -390.3193949623 steps=  689 RMS= 0.95958E-03 Markov E=    -402.4362933     t=   132763.0
Qu      33371 E=     -398.6585821816 steps=  483 RMS= 0.96164E-03 Markov E=    -402.4362933     t=   132764.6
Qu      33372 E=     -392.6056289701 steps=  676 RMS= 0.68685E-03 Markov E=    -402.4362933     t=   132767.3
Qu      33373 E=     -386.6897428868 steps=  609 RMS= 0.91076E-03 Markov E=    -402.4362933     t=   132769.7
Qu      33374 E=     -402.4363231151 steps=  375 RMS= 0.86384E-03 Markov E=    -402.4362933     t=   132770.8
Qu      33375 E=     -396.9143250098 steps=  758 RMS= 0.81104E-03 Markov E=    -402.4363231     t=   132774.0
Qu      33376 E=     -398.3836421421 steps=  329 RMS= 0.96275E-03 Markov E=    -402.4363231     t=   132774.9
Qu      33377 E=     -400.8864575401 steps=  351 RMS= 0.82187E-03 Markov E=    -402.4363231     t=   132775.9
Qu      33378 E=     -401.0381478006 steps=  446 RMS= 0.89514E-03 Markov E=    -402.4363231     t=   132777.3
WARNING - Quench   33379  did not converge
Qu      33379 E=  1821978.9972824590 steps=10000 RMS=  1.9684     Markov E=    -402.4363231     t=   132832.0
Qu      33380 E=     -378.6991180205 steps=  721 RMS= 0.99860E-03 Markov E=    -402.4363231     t=   132834.8
Qu      33381 E=     -391.2807272778 steps=  515 RMS= 0.92572E-03 Markov E=    -402.4363231     t=   132836.7
Qu      33382 E=     -392.2396583577 steps=  675 RMS= 0.86380E-03 Markov E=    -402.4363231     t=   132839.4
Qu      33383 E=     -398.6914903715 steps=  447 RMS= 0.88369E-03 Markov E=    -402.4363231     t=   132840.8
Qu      33384 E=     -402.4363230433 steps=  300 RMS= 0.83160E-03 Markov E=    -402.4363231     t=   132841.6
Qu      33385 E=     -402.4363260913 steps=  347 RMS= 0.97762E-03 Markov E=    -402.4363230     t=   132842.6
Qu      33386 E=     -387.8960484303 steps=  706 RMS= 0.99030E-03 Markov E=    -402.4363261     t=   132845.5
Qu      33387 E=     -398.6914878829 steps=  501 RMS= 0.92157E-03 Markov E=    -402.4363261     t=   132847.2
Qu      33388 E=     -394.8805041161 steps=  589 RMS= 0.98319E-03 Markov E=    -402.4363261     t=   132849.4
Qu      33389 E=     -399.3442762206 steps= 1025 RMS= 0.60396E-03 Markov E=    -394.8805041     t=   132853.9
Qu      33390 E=     -399.3442580175 steps=  421 RMS= 0.98587E-03 Markov E=    -399.3442762     t=   132855.3
Qu      33391 E=     -399.3441598333 steps=  425 RMS= 0.97676E-03 Markov E=    -399.3442580     t=   132856.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33392  did not converge
Qu      33392 E=  1687968.6571988040 steps= 9820 RMS= 0.39431E-01 Markov E=    -399.3441598     t=   132912.9
Qu      33393 E=     -402.0257006759 steps=  531 RMS= 0.98138E-03 Markov E=    -399.3441598     t=   132914.9
Qu      33394 E=     -402.0256595185 steps=  494 RMS= 0.88237E-03 Markov E=    -402.0257007     t=   132916.6
Qu      33395 E=     -397.1470209703 steps=  721 RMS= 0.76988E-03 Markov E=    -402.0256595     t=   132919.5
Qu      33396 E=     -402.0414864708 steps=  655 RMS= 0.86221E-03 Markov E=    -402.0256595     t=   132922.1
Qu      33397 E=     -397.1613885588 steps=  453 RMS= 0.80718E-03 Markov E=    -402.0414865     t=   132923.6
Qu      33398 E=     -402.0257080641 steps=  739 RMS= 0.59467E-03 Markov E=    -402.0414865     t=   132926.7
Qu      33399 E=     -402.0256967085 steps=  655 RMS= 0.98882E-03 Markov E=    -402.0257081     t=   132929.3
Qu      33400 E=     -403.1762914227 steps=  627 RMS= 0.86640E-03 Markov E=    -402.0256967     t=   132931.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      33401 E=     -399.5842925345 steps=  559 RMS= 0.89255E-03 Markov E=    -403.1762914     t=   132934.0
Qu      33402 E=     -403.2391439447 steps=  538 RMS= 0.81038E-03 Markov E=    -403.1762914     t=   132935.9
Qu      33403 E=     -392.9159607329 steps=  667 RMS= 0.78382E-03 Markov E=    -403.2391439     t=   132938.6
Qu      33404 E=     -402.0256947093 steps=  464 RMS= 0.90323E-03 Markov E=    -403.2391439     t=   132940.2
Qu      33405 E=     -403.1762890998 steps=  592 RMS= 0.91627E-03 Markov E=    -402.0256947     t=   132942.5
Qu      33406 E=     -402.0257038820 steps=  536 RMS= 0.94274E-03 Markov E=    -403.1762891     t=   132944.5
Qu      33407 E=     -402.0319175043 steps=  808 RMS= 0.72392E-03 Markov E=    -402.0257039     t=   132947.9
Qu      33408 E=     -403.6498513419 steps=  592 RMS= 0.98858E-03 Markov E=    -402.0319175     t=   132950.2
Qu      33409 E=     -385.9289855406 steps=  874 RMS= 0.81365E-03 Markov E=    -403.6498513     t=   132954.0
Qu      33410 E=     -398.9693032740 steps=  617 RMS= 0.84187E-03 Markov E=    -403.6498513     t=   132956.4
Qu      33411 E=     -401.5638174029 steps=  365 RMS= 0.79450E-03 Markov E=    -403.6498513     t=   132957.5
Qu      33412 E=     -398.9692232154 steps=  621 RMS= 0.94042E-03 Markov E=    -403.6498513     t=   132959.9
Qu      33413 E=     -399.5842763654 steps=  473 RMS= 0.85667E-03 Markov E=    -403.6498513     t=   132961.5
Qu      33414 E=     -399.5842954235 steps=  529 RMS= 0.99019E-03 Markov E=    -403.6498513     t=   132963.5
Qu      33415 E=     -403.6498609264 steps=  484 RMS= 0.90117E-03 Markov E=    -403.6498513     t=   132965.2
Qu      33416 E=     -398.9692167647 steps=  647 RMS= 0.75772E-03 Markov E=    -403.6498609     t=   132967.6
Qu      33417 E=     -402.0256822048 steps=  669 RMS= 0.95182E-03 Markov E=    -403.6498609     t=   132970.4
Qu      33418 E=     -386.5392572799 steps=  778 RMS= 0.88491E-03 Markov E=    -403.6498609     t=   132973.6
Qu      33419 E=     -398.6835559465 steps=  395 RMS= 0.67371E-03 Markov E=    -403.6498609     t=   132974.8
Qu      33420 E=     -402.3232680666 steps=  436 RMS= 0.95936E-03 Markov E=    -403.6498609     t=   132976.2
Qu      33421 E=     -382.5635428441 steps=  538 RMS= 0.88702E-03 Markov E=    -403.6498609     t=   132978.1
Qu      33422 E=     -399.5842862405 steps=  709 RMS= 0.88664E-03 Markov E=    -403.6498609     t=   132981.1
Qu      33423 E=     -392.5804464491 steps=  445 RMS= 0.89376E-03 Markov E=    -403.6498609     t=   132982.5
Qu      33424 E=     -402.2674537360 steps=  546 RMS= 0.74934E-03 Markov E=    -403.6498609     t=   132984.5
Qu      33425 E=     -400.6668526588 steps=  598 RMS= 0.94573E-03 Markov E=    -402.2674537     t=   132986.8
Qu      33426 E=     -396.2110093490 steps=  774 RMS= 0.93287E-03 Markov E=    -400.6668527     t=   132990.0
Qu      33427 E=     -397.3409243331 steps=  484 RMS= 0.85163E-03 Markov E=    -400.6668527     t=   132991.7
Qu      33428 E=     -393.5328453967 steps=  666 RMS= 0.85383E-03 Markov E=    -400.6668527     t=   132994.3
Qu      33429 E=     -395.5451282551 steps=  803 RMS= 0.70116E-03 Markov E=    -400.6668527     t=   132997.7
Qu      33430 E=     -385.9158161887 steps=  482 RMS= 0.70595E-03 Markov E=    -400.6668527     t=   132999.4
Qu      33431 E=     -396.1208077158 steps=  611 RMS= 0.88716E-03 Markov E=    -400.6668527     t=   133001.8
Qu      33432 E=     -401.5638305423 steps=  387 RMS= 0.85856E-03 Markov E=    -400.6668527     t=   133002.9
Qu      33433 E=     -388.7831465364 steps=  478 RMS= 0.81699E-03 Markov E=    -401.5638305     t=   133004.5
Qu      33434 E=     -398.7380311991 steps=  787 RMS= 0.69996E-03 Markov E=    -401.5638305     t=   133007.9
Qu      33435 E=     -387.7734728751 steps=  764 RMS= 0.87852E-03 Markov E=    -401.5638305     t=   133011.1
Qu      33436 E=     -395.4688301908 steps=  724 RMS= 0.95538E-03 Markov E=    -401.5638305     t=   133014.1
Qu      33437 E=     2970.1014122091 steps=  742 RMS= 0.99239E-03 Markov E=    -401.5638305     t=   133017.2
Qu      33438 E=     -390.0841102121 steps=  600 RMS= 0.87996E-03 Markov E=    -401.5638305     t=   133019.5
Qu      33439 E=   374118.5550481030 steps= 8385 RMS= 0.95214E-03 Markov E=    -401.5638305     t=   133066.9
Qu      33440 E=     -394.4105482555 steps=  590 RMS= 0.83692E-03 Markov E=    -401.5638305     t=   133069.1
Qu      33441 E=     -394.4496545206 steps=  721 RMS= 0.97370E-03 Markov E=    -401.5638305     t=   133072.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33442  did not converge
Qu      33442 E=     -392.5765064855 steps=  990 RMS= 0.72799E-01 Markov E=    -401.5638305     t=   133076.7
Qu      33443 E=     -382.7853383656 steps=  788 RMS= 0.78767E-03 Markov E=    -401.5638305     t=   133079.9
Qu      33444 E=     -403.6498501068 steps=  360 RMS= 0.74729E-03 Markov E=    -401.5638305     t=   133081.0
Qu      33445 E=     -392.0402273967 steps=  923 RMS= 0.93815E-03 Markov E=    -403.6498501     t=   133085.0
Qu      33446 E=     -399.5986380668 steps=  827 RMS= 0.96594E-03 Markov E=    -403.6498501     t=   133088.5
Qu      33447 E=     -402.0256672500 steps=  441 RMS= 0.90990E-03 Markov E=    -403.6498501     t=   133089.9
Qu      33448 E=     -394.3202409802 steps=  498 RMS= 0.95465E-03 Markov E=    -403.6498501     t=   133091.7
Qu      33449 E=     -386.4242580775 steps=  506 RMS= 0.90088E-03 Markov E=    -403.6498501     t=   133093.5
Qu      33450 E=     -386.2152457586 steps=  430 RMS= 0.80825E-03 Markov E=    -403.6498501     t=   133094.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      33451 E=     -392.4562397661 steps=  691 RMS= 0.74939E-03 Markov E=    -403.6498501     t=   133097.5
Qu      33452 E=     -403.6498231042 steps=  342 RMS= 0.97185E-03 Markov E=    -403.6498501     t=   133098.5
Qu      33453 E=     -390.8775450943 steps=  705 RMS= 0.82031E-03 Markov E=    -403.6498231     t=   133101.3
Qu      33454 E=     2977.3862178537 steps=  738 RMS= 0.94633E-03 Markov E=    -403.6498231     t=   133104.2
Qu      33455 E=     -397.2884425325 steps=  434 RMS= 0.95850E-03 Markov E=    -403.6498231     t=   133105.6
Qu      33456 E=     -377.0912925405 steps=  767 RMS= 0.64361E-03 Markov E=    -403.6498231     t=   133108.5
Qu      33457 E=     -398.9692064563 steps=  383 RMS= 0.98549E-03 Markov E=    -403.6498231     t=   133109.7
Qu      33458 E=     -401.3324928824 steps=  339 RMS= 0.97201E-03 Markov E=    -403.6498231     t=   133110.6
Qu      33459 E=     -387.5620174869 steps=  519 RMS= 0.85292E-03 Markov E=    -401.3324929     t=   133112.4
Qu      33460 E=     -391.4247190510 steps=  522 RMS= 0.90347E-03 Markov E=    -401.3324929     t=   133114.2
Qu      33461 E=     -393.3267046832 steps=  506 RMS= 0.62203E-03 Markov E=    -401.3324929     t=   133115.9
Qu      33462 E=     -385.8216498763 steps=  635 RMS= 0.94927E-03 Markov E=    -401.3324929     t=   133118.3
Qu      33463 E=     -390.2750719577 steps=  583 RMS= 0.93542E-03 Markov E=    -401.3324929     t=   133120.5
Qu      33464 E=     -400.0741686384 steps=  473 RMS= 0.90495E-03 Markov E=    -401.3324929     t=   133122.0
Qu      33465 E=     -392.5060392481 steps=  414 RMS= 0.95693E-03 Markov E=    -400.0741686     t=   133123.3
Qu      33466 E=     -372.7677728762 steps=  515 RMS= 0.99928E-03 Markov E=    -400.0741686     t=   133125.0
Qu      33467 E=     -385.5671702493 steps=  647 RMS= 0.94722E-03 Markov E=    -400.0741686     t=   133127.4
Qu      33468 E=     -400.0741799770 steps=  373 RMS= 0.82656E-03 Markov E=    -400.0741686     t=   133128.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33469  did not converge
Qu      33469 E=   414872.9394676079 steps= 6029 RMS= 0.18779E-02 Markov E=    -400.0741800     t=   133163.0
Qu      33470 E=     -398.4639108162 steps=  562 RMS= 0.85204E-03 Markov E=    -400.0741800     t=   133165.2
Qu      33471 E=     -382.9852624316 steps=  519 RMS= 0.67711E-03 Markov E=    -398.4639108     t=   133167.0
Qu      33472 E=     -386.7653062306 steps=  737 RMS= 0.87355E-03 Markov E=    -398.4639108     t=   133170.1
Qu      33473 E=     -398.4638580316 steps=  717 RMS= 0.80947E-03 Markov E=    -398.4639108     t=   133173.0
Qu      33474 E=     -391.5916258834 steps=  472 RMS= 0.92563E-03 Markov E=    -398.4638580     t=   133174.6
Qu      33475 E=     -398.4638532028 steps=  351 RMS= 0.91773E-03 Markov E=    -398.4638580     t=   133175.6
Qu      33476 E=     -398.4638483558 steps=  624 RMS= 0.96066E-03 Markov E=    -398.4638532     t=   133178.0
Qu      33477 E=     -392.3119693266 steps=  874 RMS= 0.92377E-03 Markov E=    -398.4638484     t=   133181.8
Qu      33478 E=     -384.8969076529 steps=  883 RMS= 0.81330E-03 Markov E=    -398.4638484     t=   133185.4
Qu      33479 E=     -388.7466915947 steps=  513 RMS= 0.90650E-03 Markov E=    -398.4638484     t=   133187.2
Qu      33480 E=     -398.7420270498 steps=  476 RMS= 0.96043E-03 Markov E=    -398.4638484     t=   133188.7
Qu      33481 E=     -399.4137632891 steps=  383 RMS= 0.88954E-03 Markov E=    -398.7420270     t=   133189.8
Qu      33482 E=     -399.4137819208 steps=  377 RMS= 0.75276E-03 Markov E=    -399.4137633     t=   133190.9
Qu      33483 E=     2091.8142236721 steps=  604 RMS= 0.87829E-03 Markov E=    -399.4137819     t=   133193.1
Qu      33484 E=     -385.0383893720 steps=  842 RMS= 0.81796E-03 Markov E=    -399.4137819     t=   133196.8
Qu      33485 E=     -388.5791828988 steps=  431 RMS= 0.94053E-03 Markov E=    -399.4137819     t=   133198.1
Qu      33486 E=     -391.9186102643 steps=  437 RMS= 0.79458E-03 Markov E=    -399.4137819     t=   133199.6
Qu      33487 E=     -390.9678184148 steps=  504 RMS= 0.85555E-03 Markov E=    -399.4137819     t=   133201.4
Qu      33488 E=     3297.1537128602 steps=  788 RMS= 0.67976E-03 Markov E=    -399.4137819     t=   133204.7
Qu      33489 E=     2098.3280512044 steps=  517 RMS= 0.98607E-03 Markov E=    -399.4137819     t=   133206.5
Qu      33490 E=     -380.0925602117 steps=  470 RMS= 0.82590E-03 Markov E=    -399.4137819     t=   133208.0
Qu      33491 E=     -385.0305634779 steps=  790 RMS= 0.81563E-03 Markov E=    -399.4137819     t=   133211.4
Qu      33492 E=     -386.7982569933 steps=  618 RMS= 0.74868E-03 Markov E=    -399.4137819     t=   133213.8
Qu      33493 E=     -396.9514563799 steps=  509 RMS= 0.86593E-03 Markov E=    -399.4137819     t=   133215.6
Qu      33494 E=     -389.3326840777 steps=  600 RMS= 0.72002E-03 Markov E=    -399.4137819     t=   133217.9
Qu      33495 E=     -381.8594972401 steps=  472 RMS= 0.91008E-03 Markov E=    -399.4137819     t=   133219.4
Qu      33496 E=     -399.1907224804 steps=  769 RMS= 0.99505E-03 Markov E=    -399.4137819     t=   133222.5
Qu      33497 E=     -391.2579038975 steps=  501 RMS= 0.65270E-03 Markov E=    -399.1907225     t=   133224.3
Qu      33498 E=     -382.0743070017 steps=  702 RMS= 0.88844E-03 Markov E=    -399.1907225     t=   133227.2
Qu      33499 E=     -394.5693171333 steps=  680 RMS= 0.93930E-03 Markov E=    -399.1907225     t=   133229.9
Qu      33500 E=     -391.4024341425 steps=  455 RMS= 0.99894E-03 Markov E=    -399.1907225     t=   133231.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      33501 E=     -394.5812444736 steps=  836 RMS= 0.72001E-03 Markov E=    -399.1907225     t=   133235.1
Qu      33502 E=     -394.7575890223 steps=  379 RMS= 0.95767E-03 Markov E=    -399.1907225     t=   133236.2
Qu      33503 E=     -392.2680738178 steps=  415 RMS= 0.76211E-03 Markov E=    -399.1907225     t=   133237.5
Qu      33504 E=   147636.2257116083 steps= 3040 RMS= 0.99557E-03 Markov E=    -399.1907225     t=   133254.1
Qu      33505 E=     -380.9792370640 steps=  726 RMS= 0.75089E-03 Markov E=    -399.1907225     t=   133257.0
Qu      33506 E=     -379.3397752022 steps=  646 RMS= 0.89979E-03 Markov E=    -399.1907225     t=   133259.6
Qu      33507 E=     -395.4689883685 steps=  777 RMS= 0.78810E-03 Markov E=    -399.1907225     t=   133262.7
Qu      33508 E=     -394.5695768959 steps=  687 RMS= 0.98006E-03 Markov E=    -399.1907225     t=   133265.4
Qu      33509 E=     -399.3458783674 steps=  487 RMS= 0.85689E-03 Markov E=    -399.1907225     t=   133267.0
Qu      33510 E=     -385.5273284550 steps=  513 RMS= 0.99831E-03 Markov E=    -399.3458784     t=   133268.8
Qu      33511 E=     -383.7167460158 steps=  454 RMS= 0.99991E-03 Markov E=    -399.3458784     t=   133270.2
Qu      33512 E=     3263.6068336425 steps=  678 RMS= 0.74181E-03 Markov E=    -399.3458784     t=   133273.0
Qu      33513 E=     -381.1554413893 steps=  777 RMS= 0.80346E-03 Markov E=    -399.3458784     t=   133276.2
Qu      33514 E=     -399.3210970235 steps=  327 RMS= 0.99945E-03 Markov E=    -399.3458784     t=   133277.0
Qu      33515 E=     -393.5498392834 steps=  463 RMS= 0.64158E-03 Markov E=    -399.3210970     t=   133278.6
Qu      33516 E=     -394.5695898762 steps=  424 RMS= 0.99441E-03 Markov E=    -399.3210970     t=   133279.9
Qu      33517 E=     -392.5060332054 steps=  387 RMS= 0.83425E-03 Markov E=    -399.3210970     t=   133281.0
Qu      33518 E=     -391.1286355700 steps=  398 RMS= 0.97104E-03 Markov E=    -399.3210970     t=   133282.3
Qu      33519 E=     -386.9683076048 steps=  730 RMS= 0.71756E-03 Markov E=    -399.3210970     t=   133285.3
Qu      33520 E=     -384.8335486179 steps=  535 RMS= 0.86163E-03 Markov E=    -399.3210970     t=   133287.2
Qu      33521 E=     -394.5695855362 steps=  830 RMS= 0.85357E-03 Markov E=    -399.3210970     t=   133290.8
Qu      33522 E=     -399.3211612413 steps=  682 RMS= 0.99463E-03 Markov E=    -399.3210970     t=   133293.6
Qu      33523 E=     -388.9682568478 steps=  869 RMS= 0.86921E-03 Markov E=    -399.3211612     t=   133297.4
Qu      33524 E=     -397.8510567897 steps=  606 RMS= 0.76268E-03 Markov E=    -399.3211612     t=   133299.8
Qu      33525 E=     -394.7536057538 steps=  899 RMS= 0.87968E-03 Markov E=    -399.3211612     t=   133303.8
Qu      33526 E=     -399.2044144849 steps=  353 RMS= 0.96040E-03 Markov E=    -399.3211612     t=   133304.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33527  did not converge
Qu      33527 E=   390549.9370488141 steps= 7070 RMS= 0.28284E-02 Markov E=    -399.2044145     t=   133343.8
Qu      33528 E=     -392.7328964094 steps=  392 RMS= 0.80926E-03 Markov E=    -399.2044145     t=   133344.9
Qu      33529 E=     -384.8596699551 steps=  491 RMS= 0.98584E-03 Markov E=    -399.2044145     t=   133346.6
WARNING - Quench   33530  did not converge
Qu      33530 E=  1687973.0005780060 steps=10000 RMS=  1.2477     Markov E=    -399.2044145     t=   133403.3
Qu      33531 E=     -392.5060274841 steps=  372 RMS= 0.90028E-03 Markov E=    -399.2044145     t=   133404.4
Qu      33532 E=     -390.8537982820 steps=  566 RMS= 0.98819E-03 Markov E=    -399.2044145     t=   133406.4
Qu      33533 E=     -390.5528512744 steps=  568 RMS= 0.83377E-03 Markov E=    -399.2044145     t=   133408.5
Qu      33534 E=     -387.9156427296 steps=  990 RMS= 0.87314E-03 Markov E=    -399.2044145     t=   133412.8
Qu      33535 E=     -392.5060443270 steps=  473 RMS= 0.74219E-03 Markov E=    -399.2044145     t=   133414.3
Qu      33536 E=     -397.8510565795 steps=  488 RMS= 0.81258E-03 Markov E=    -399.2044145     t=   133416.0
Qu      33537 E=     -387.2944068278 steps=  575 RMS= 0.89713E-03 Markov E=    -397.8510566     t=   133418.1
Qu      33538 E=     -383.6426936107 steps=  751 RMS= 0.84541E-03 Markov E=    -397.8510566     t=   133421.1
Qu      33539 E=     -391.0147205410 steps=  430 RMS= 0.89284E-03 Markov E=    -397.8510566     t=   133422.4
Qu      33540 E=     -393.1308329303 steps=  595 RMS= 0.98442E-03 Markov E=    -397.8510566     t=   133424.6
Qu      33541 E=     -397.9644641356 steps=  512 RMS= 0.71090E-03 Markov E=    -397.8510566     t=   133426.4
Qu      33542 E=     -390.8636915635 steps=  749 RMS= 0.69418E-03 Markov E=    -397.9644641     t=   133429.5
Qu      33543 E=     -393.2145241612 steps=  490 RMS= 0.98892E-03 Markov E=    -397.9644641     t=   133431.1
Qu      33544 E=     -388.0805991087 steps=  679 RMS= 0.99716E-03 Markov E=    -397.9644641     t=   133433.8
Qu      33545 E=     -388.8594906875 steps= 1075 RMS= 0.99119E-03 Markov E=    -397.9644641     t=   133438.5
Qu      33546 E=     -383.8730819858 steps=  689 RMS= 0.81298E-03 Markov E=    -397.9644641     t=   133441.3
Qu      33547 E=     -393.1307140750 steps=  700 RMS= 0.91278E-03 Markov E=    -397.9644641     t=   133444.2
Qu      33548 E=     -397.9644110269 steps=  324 RMS= 0.91107E-03 Markov E=    -397.9644641     t=   133445.0
Qu      33549 E=     -385.4590704959 steps=  801 RMS= 0.70638E-03 Markov E=    -397.9644110     t=   133448.3
Qu      33550 E=     -391.0147415865 steps=  408 RMS= 0.65720E-03 Markov E=    -397.9644110     t=   133449.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      33551 E=     -388.0083100591 steps=  627 RMS= 0.95485E-03 Markov E=    -397.9644110     t=   133452.0
Qu      33552 E=     -391.4922896267 steps=  607 RMS= 0.67579E-03 Markov E=    -397.9644110     t=   133454.4
Qu      33553 E=     -387.9156886401 steps=  523 RMS= 0.81141E-03 Markov E=    -397.9644110     t=   133456.2
Qu      33554 E=     -397.9644659346 steps=  520 RMS= 0.89268E-03 Markov E=    -397.9644110     t=   133458.0
Qu      33555 E=     -391.0146840013 steps=  654 RMS= 0.87566E-03 Markov E=    -397.9644659     t=   133460.6
Qu      33556 E=     -397.9643969673 steps=  345 RMS= 0.84755E-03 Markov E=    -397.9644659     t=   133461.6
Qu      33557 E=     -390.3142347424 steps=  487 RMS= 0.96587E-03 Markov E=    -397.9643970     t=   133463.2
Qu      33558 E=     -393.7965317459 steps=  668 RMS= 0.98787E-03 Markov E=    -397.9643970     t=   133465.8
Qu      33559 E=     -391.0147145287 steps=  547 RMS= 0.88791E-03 Markov E=    -397.9643970     t=   133467.7
Qu      33560 E=     -394.0146489478 steps=  492 RMS= 0.70811E-03 Markov E=    -397.9643970     t=   133469.4
Qu      33561 E=     -392.3555038908 steps=  442 RMS= 0.96309E-03 Markov E=    -397.9643970     t=   133470.8
Qu      33562 E=     -393.3522748302 steps=  540 RMS= 0.89995E-03 Markov E=    -397.9643970     t=   133472.7
Qu      33563 E=     -393.3522808788 steps=  503 RMS= 0.81921E-03 Markov E=    -397.9643970     t=   133474.4
Qu      33564 E=     -389.2316243027 steps=  858 RMS= 0.75023E-03 Markov E=    -397.9643970     t=   133478.2
Qu      33565 E=     -393.1307643469 steps=  609 RMS= 0.90312E-03 Markov E=    -397.9643970     t=   133480.6
Qu      33566 E=     -383.5241136261 steps=  533 RMS= 0.96364E-03 Markov E=    -397.9643970     t=   133482.5
Qu      33567 E=     -392.4048314340 steps=  602 RMS= 0.95703E-03 Markov E=    -397.9643970     t=   133484.8
Qu      33568 E=     -397.8677653053 steps=  565 RMS= 0.98938E-03 Markov E=    -397.9643970     t=   133486.9
Qu      33569 E=     -392.3163518463 steps=  467 RMS= 0.87001E-03 Markov E=    -397.8677653     t=   133488.5
Qu      33570 E=     -393.1308450819 steps=  437 RMS= 0.80836E-03 Markov E=    -397.8677653     t=   133489.9
Qu      33571 E=     -393.3526135755 steps=  774 RMS= 0.83030E-03 Markov E=    -397.8677653     t=   133493.1
Qu      33572 E=     -398.4251791644 steps=  728 RMS= 0.88522E-03 Markov E=    -397.8677653     t=   133496.0
Qu      33573 E=     -392.8957999374 steps=  595 RMS= 0.92453E-03 Markov E=    -398.4251792     t=   133498.3
Qu      33574 E=     -402.2164815739 steps=  552 RMS= 0.96786E-03 Markov E=    -398.4251792     t=   133500.3
Qu      33575 E=     -381.2144826331 steps=  905 RMS= 0.62817E-03 Markov E=    -402.2164816     t=   133504.2
Qu      33576 E=     -398.4645099222 steps=  833 RMS= 0.91390E-03 Markov E=    -402.2164816     t=   133507.8
Qu      33577 E=     -402.2165132674 steps=  364 RMS= 0.83738E-03 Markov E=    -402.2164816     t=   133508.9
Qu      33578 E=     -398.4638985423 steps=  662 RMS= 0.80528E-03 Markov E=    -402.2165133     t=   133511.5
Qu      33579 E=     -390.7029423435 steps=  652 RMS= 0.79931E-03 Markov E=    -402.2165133     t=   133514.1
Qu      33580 E=     -390.2297559555 steps=  710 RMS= 0.92990E-03 Markov E=    -402.2165133     t=   133517.0
Qu      33581 E=     -390.7029704570 steps=  451 RMS= 0.91124E-03 Markov E=    -402.2165133     t=   133518.4
Qu      33582 E=     -393.9847260995 steps=  431 RMS= 0.97386E-03 Markov E=    -402.2165133     t=   133519.8
Qu      33583 E=     -398.7173431608 steps=  600 RMS= 0.69332E-03 Markov E=    -402.2165133     t=   133522.1
Qu      33584 E=     -398.4638834819 steps=  419 RMS= 0.82071E-03 Markov E=    -402.2165133     t=   133523.4
Qu      33585 E=     -393.5978566111 steps=  591 RMS= 0.93340E-03 Markov E=    -402.2165133     t=   133525.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33586  did not converge
Qu      33586 E=     -384.8295619956 steps=  989 RMS= 0.22210E-01 Markov E=    -402.2165133     t=   133529.9
Qu      33587 E=     -402.2165301184 steps=  377 RMS= 0.99757E-03 Markov E=    -402.2165133     t=   133531.0
Qu      33588 E=     -402.2165075373 steps=  439 RMS= 0.98573E-03 Markov E=    -402.2165301     t=   133532.4
Qu      33589 E=     -397.5426514495 steps=  424 RMS= 0.96642E-03 Markov E=    -402.2165075     t=   133533.7
Qu      33590 E=     -402.2165008173 steps=  407 RMS= 0.98795E-03 Markov E=    -402.2165075     t=   133535.0
Qu      33591 E=     -398.4664630000 steps=  789 RMS= 0.92007E-03 Markov E=    -402.2165008     t=   133538.3
Qu      33592 E=     -390.1460516642 steps=  798 RMS= 0.85612E-03 Markov E=    -402.2165008     t=   133541.6
Qu      33593 E=     -402.2165298626 steps=  547 RMS= 0.89937E-03 Markov E=    -402.2165008     t=   133543.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33594  did not converge
Qu      33594 E=   563068.2195978217 steps= 4758 RMS= 0.10879E-01 Markov E=    -402.2165299     t=   133569.7
Qu      33595 E=     -382.8288532983 steps=  484 RMS= 0.96640E-03 Markov E=    -402.2165299     t=   133571.3
Qu      33596 E=     -398.4638805541 steps=  543 RMS= 0.98171E-03 Markov E=    -402.2165299     t=   133573.2
Qu      33597 E=     -402.2165164486 steps=  427 RMS= 0.98873E-03 Markov E=    -402.2165299     t=   133574.6
Qu      33598 E=     -385.0866289776 steps=  824 RMS= 0.64987E-03 Markov E=    -402.2165164     t=   133578.0
Qu      33599 E=     -380.5595106561 steps=  726 RMS= 0.96010E-03 Markov E=    -402.2165164     t=   133580.9
Qu      33600 E=     -402.2165278292 steps=  461 RMS= 0.93959E-03 Markov E=    -402.2165164     t=   133582.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      33601 E=     -385.5645945355 steps=  699 RMS= 0.90747E-03 Markov E=    -402.2165278     t=   133585.2
Qu      33602 E=     -394.5696052486 steps=  607 RMS= 0.69077E-03 Markov E=    -402.2165278     t=   133587.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33603  did not converge
Qu      33603 E=   403237.0040366231 steps= 8025 RMS= 0.22320E-02 Markov E=    -402.2165278     t=   133632.3
Qu      33604 E=     3278.4345206497 steps=  696 RMS= 0.94142E-03 Markov E=    -402.2165278     t=   133635.1
Qu      33605 E=     -398.4638754296 steps=  577 RMS= 0.99278E-03 Markov E=    -402.2165278     t=   133637.3
Qu      33606 E=     -398.4638509051 steps=  631 RMS= 0.69646E-03 Markov E=    -402.2165278     t=   133639.8
Qu      33607 E=     -402.1971965798 steps=  714 RMS= 0.95993E-03 Markov E=    -402.2165278     t=   133642.7
Qu      33608 E=     -389.5612913503 steps=  558 RMS= 0.92992E-03 Markov E=    -402.1971966     t=   133644.8
Qu      33609 E=     -398.4638805345 steps=  507 RMS= 0.85544E-03 Markov E=    -402.1971966     t=   133646.6
Qu      33610 E=     -392.1932378595 steps=  526 RMS= 0.88956E-03 Markov E=    -402.1971966     t=   133648.4
Qu      33611 E=     -398.4638648992 steps=  737 RMS= 0.92853E-03 Markov E=    -402.1971966     t=   133651.5
Qu      33612 E=     -398.7173593466 steps=  424 RMS= 0.91296E-03 Markov E=    -402.1971966     t=   133652.9
Qu      33613 E=     -402.2164215236 steps=  622 RMS= 0.94691E-03 Markov E=    -402.1971966     t=   133655.3
Qu      33614 E=     -394.9756878215 steps=  434 RMS= 0.94503E-03 Markov E=    -402.2164215     t=   133656.6
Qu      33615 E=     -402.2165015182 steps=  402 RMS= 0.84161E-03 Markov E=    -402.2164215     t=   133657.8
Qu      33616 E=     -393.6036387046 steps=  770 RMS= 0.44841E-03 Markov E=    -402.2165015     t=   133660.9
Qu      33617 E=     -398.4639034243 steps=  510 RMS= 0.91886E-03 Markov E=    -402.2165015     t=   133662.7
Qu      33618 E=     -402.2164889827 steps=  311 RMS= 0.90035E-03 Markov E=    -402.2165015     t=   133663.5
Qu      33619 E=     -402.2165270140 steps=  399 RMS= 0.86160E-03 Markov E=    -402.2164890     t=   133664.7
Qu      33620 E=     -399.1119453459 steps=  446 RMS= 0.96822E-03 Markov E=    -402.2165270     t=   133666.2
Qu      33621 E=     -398.4638301051 steps=  423 RMS= 0.93422E-03 Markov E=    -402.2165270     t=   133667.5
Qu      33622 E=     -396.8715280870 steps=  658 RMS= 0.68993E-03 Markov E=    -402.2165270     t=   133670.1
WARNING - Quench   33623  did not converge
Qu      33623 E=   563074.1077022020 steps=10000 RMS= 0.47721     Markov E=    -402.2165270     t=   133725.1
Qu      33624 E=     -398.4638723363 steps=  720 RMS= 0.85138E-03 Markov E=    -402.2165270     t=   133728.0
Qu      33625 E=     -402.2165043151 steps=  397 RMS= 0.94536E-03 Markov E=    -402.2165270     t=   133729.2
Qu      33626 E=     -382.6166252942 steps=  671 RMS= 0.85111E-03 Markov E=    -402.2165043     t=   133731.8
Qu      33627 E=     -391.1764366608 steps=  643 RMS= 0.73725E-03 Markov E=    -402.2165043     t=   133734.2
Qu      33628 E=     -398.4638625702 steps=  476 RMS= 0.99017E-03 Markov E=    -402.2165043     t=   133735.9
Qu      33629 E=     -398.4638016572 steps=  592 RMS= 0.94838E-03 Markov E=    -402.2165043     t=   133738.1
Qu      33630 E=     -402.2164639187 steps=  355 RMS= 0.99038E-03 Markov E=    -402.2165043     t=   133739.1
Qu      33631 E=     -398.4639019439 steps=  559 RMS= 0.83172E-03 Markov E=    -402.2164639     t=   133741.2
Qu      33632 E=     -398.4098565911 steps=  543 RMS= 0.94329E-03 Markov E=    -402.2164639     t=   133743.1
Qu      33633 E=     -402.2165245076 steps=  655 RMS= 0.94633E-03 Markov E=    -402.2164639     t=   133745.6
Qu      33634 E=     -393.9847434525 steps=  376 RMS= 0.99893E-03 Markov E=    -402.2165245     t=   133746.7
Qu      33635 E=     -402.2164846242 steps=  336 RMS= 0.95984E-03 Markov E=    -402.2165245     t=   133747.6
Qu      33636 E=     -398.7173667430 steps=  477 RMS= 0.74078E-03 Markov E=    -402.2164846     t=   133749.2
Qu      33637 E=     -382.2075311693 steps=  575 RMS= 0.67711E-03 Markov E=    -402.2164846     t=   133751.3
Qu      33638 E=     -398.7173509681 steps=  530 RMS= 0.91272E-03 Markov E=    -402.2164846     t=   133753.2
Qu      33639 E=     -402.2165054838 steps=  405 RMS= 0.94863E-03 Markov E=    -398.7173510     t=   133754.5
Qu      33640 E=     -393.3150000054 steps=  608 RMS= 0.79112E-03 Markov E=    -402.2165055     t=   133756.8
Qu      33641 E=     -392.2302167058 steps=  693 RMS= 0.78165E-03 Markov E=    -402.2165055     t=   133759.5
WARNING - Quench   33642  did not converge
Qu      33642 E=   940724.5541907111 steps=10000 RMS= 0.10354     Markov E=    -402.2165055     t=   133813.6
Qu      33643 E=     -392.0451709266 steps=  749 RMS= 0.89135E-03 Markov E=    -402.2165055     t=   133816.6
Qu      33644 E=     -397.4712887764 steps=  413 RMS= 0.83157E-03 Markov E=    -402.2165055     t=   133817.8
Qu      33645 E=     -402.2165206742 steps=  414 RMS= 0.92525E-03 Markov E=    -402.2165055     t=   133819.1
Qu      33646 E=     -390.7029404017 steps=  413 RMS= 0.88253E-03 Markov E=    -402.2165207     t=   133820.3
Qu      33647 E=     -393.5062175437 steps=  664 RMS= 0.92237E-03 Markov E=    -402.2165207     t=   133822.9
Qu      33648 E=     -395.1258506283 steps=  501 RMS= 0.94742E-03 Markov E=    -402.2165207     t=   133824.6
Qu      33649 E=     -402.2165263674 steps=  417 RMS= 0.85230E-03 Markov E=    -402.2165207     t=   133825.8
Qu      33650 E=     -402.2165061104 steps=  318 RMS= 0.88093E-03 Markov E=    -402.2165264     t=   133826.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      33651 E=     -390.6291075741 steps=  581 RMS= 0.96008E-03 Markov E=    -402.2165061     t=   133828.8
Qu      33652 E=     -398.4639111254 steps=  487 RMS= 0.90312E-03 Markov E=    -402.2165061     t=   133830.4
Qu      33653 E=     -398.4639058248 steps=  442 RMS= 0.95240E-03 Markov E=    -402.2165061     t=   133831.8
Qu      33654 E=     -398.4638812284 steps=  520 RMS= 0.82047E-03 Markov E=    -402.2165061     t=   133833.6
Qu      33655 E=     -391.8088550237 steps=  692 RMS= 0.85786E-03 Markov E=    -402.2165061     t=   133836.3
Qu      33656 E=     -396.0367435082 steps=  568 RMS= 0.89148E-03 Markov E=    -402.2165061     t=   133838.4
Qu      33657 E=     -390.7029573191 steps=  406 RMS= 0.89724E-03 Markov E=    -402.2165061     t=   133839.6
Qu      33658 E=     -395.1258415152 steps=  385 RMS= 0.98733E-03 Markov E=    -402.2165061     t=   133840.7
Qu      33659 E=     -402.2165093007 steps=  392 RMS= 0.87463E-03 Markov E=    -402.2165061     t=   133841.9
Qu      33660 E=     -398.4638641044 steps=  818 RMS= 0.96103E-03 Markov E=    -402.2165093     t=   133845.3
Qu      33661 E=     -398.7173674548 steps=  449 RMS= 0.83963E-03 Markov E=    -398.4638641     t=   133846.7
Qu      33662 E=     -387.1041005882 steps=  451 RMS= 0.94665E-03 Markov E=    -398.7173675     t=   133848.2
Qu      33663 E=     -391.5917203815 steps=  503 RMS= 0.91388E-03 Markov E=    -398.7173675     t=   133849.9
Qu      33664 E=     -381.2569336322 steps=  860 RMS= 0.96135E-03 Markov E=    -398.7173675     t=   133853.4
Qu      33665 E=     -391.5916048664 steps=  434 RMS= 0.70056E-03 Markov E=    -398.7173675     t=   133854.8
Qu      33666 E=     -398.4639008513 steps=  647 RMS= 0.88083E-03 Markov E=    -398.7173675     t=   133857.3
Qu      33667 E=     -396.6298514481 steps=  613 RMS= 0.82703E-03 Markov E=    -398.4639009     t=   133859.6
Qu      33668 E=     -399.6029620528 steps=  588 RMS= 0.92694E-03 Markov E=    -398.4639009     t=   133861.8
Qu      33669 E=     -393.7684845860 steps=  457 RMS= 0.98024E-03 Markov E=    -399.6029621     t=   133863.3
Qu      33670 E=     -399.6028280620 steps=  432 RMS= 0.88300E-03 Markov E=    -399.6029621     t=   133864.6
Qu      33671 E=     -399.6011174721 steps=  459 RMS= 0.79989E-03 Markov E=    -399.6028281     t=   133866.2
Qu      33672 E=     -380.9340214800 steps=  491 RMS= 0.58727E-03 Markov E=    -399.6011175     t=   133867.8
Qu      33673 E=     -388.6399967703 steps=  567 RMS= 0.95751E-03 Markov E=    -399.6011175     t=   133869.9
Qu      33674 E=     -399.6010607193 steps=  367 RMS= 0.91108E-03 Markov E=    -399.6011175     t=   133870.9
Qu      33675 E=     -399.6036901284 steps=  598 RMS= 0.83397E-03 Markov E=    -399.6010607     t=   133873.2
Qu      33676 E=     -399.6028368182 steps=  446 RMS= 0.82078E-03 Markov E=    -399.6036901     t=   133874.6
Qu      33677 E=     -394.1604474511 steps=  536 RMS= 0.98714E-03 Markov E=    -399.6028368     t=   133876.5
Qu      33678 E=     -399.6010902325 steps=  439 RMS= 0.93144E-03 Markov E=    -399.6028368     t=   133878.0
Qu      33679 E=     -395.8871769403 steps=  645 RMS= 0.84374E-03 Markov E=    -399.6010902     t=   133880.4
Qu      33680 E=     -399.6010333030 steps=  385 RMS= 0.79926E-03 Markov E=    -399.6010902     t=   133881.6
Qu      33681 E=     -399.6028226388 steps=  532 RMS= 0.66558E-03 Markov E=    -399.6010333     t=   133883.5
Qu      33682 E=     -385.8820301275 steps=  612 RMS= 0.85945E-03 Markov E=    -399.6028226     t=   133885.7
Qu      33683 E=     -392.8621447757 steps=  462 RMS= 0.68942E-03 Markov E=    -399.6028226     t=   133887.2
Qu      33684 E=     -399.6010699811 steps=  487 RMS= 0.93672E-03 Markov E=    -399.6028226     t=   133888.8
Qu      33685 E=     -399.6011156345 steps=  407 RMS= 0.77426E-03 Markov E=    -399.6010700     t=   133890.0
Qu      33686 E=     -398.6785720309 steps=  556 RMS= 0.92720E-03 Markov E=    -399.6011156     t=   133892.0
Qu      33687 E=     -391.6348363162 steps=  765 RMS= 0.92943E-03 Markov E=    -399.6011156     t=   133895.2
Qu      33688 E=     -390.4095809582 steps=  643 RMS= 0.75460E-03 Markov E=    -399.6011156     t=   133897.6
Qu      33689 E=     -399.6028139381 steps=  421 RMS= 0.93508E-03 Markov E=    -399.6011156     t=   133898.9
Qu      33690 E=     2108.0673177002 steps=  698 RMS= 0.83813E-03 Markov E=    -399.6028139     t=   133901.6
Qu      33691 E=     -397.0664826654 steps=  438 RMS= 0.95675E-03 Markov E=    -399.6028139     t=   133903.0
Qu      33692 E=     -399.1351005067 steps=  707 RMS= 0.83426E-03 Markov E=    -399.6028139     t=   133905.8
Qu      33693 E=     -399.6028247961 steps=  430 RMS= 0.86278E-03 Markov E=    -399.6028139     t=   133907.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33694  did not converge
Qu      33694 E=   163644.1119165281 steps=  310 RMS= 0.10005E+06 Markov E=    -399.6028248     t=   133909.2
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      33695 E=     -399.6011171712 steps=  388 RMS= 0.84311E-03 Markov E=    -399.6028248     t=   133910.4
Qu      33696 E=     -392.8865890036 steps=  531 RMS= 0.94096E-03 Markov E=    -399.6011172     t=   133912.3
Qu      33697 E=     -399.6028063522 steps=  367 RMS= 0.69183E-03 Markov E=    -392.8865890     t=   133913.3
Qu      33698 E=     -393.4690151177 steps=  818 RMS= 0.92405E-03 Markov E=    -399.6028064     t=   133916.8
Qu      33699 E=     -389.2651832459 steps=  706 RMS= 0.81559E-03 Markov E=    -399.6028064     t=   133919.6
Qu      33700 E=     -388.8017860941 steps=  633 RMS= 0.74770E-03 Markov E=    -399.6028064     t=   133922.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      33701 E=     -399.6028197992 steps=  628 RMS= 0.98194E-03 Markov E=    -399.6028064     t=   133924.6
Qu      33702 E=     -393.1427957541 steps=  661 RMS= 0.96409E-03 Markov E=    -399.6028198     t=   133927.2
Qu      33703 E=     -402.2165335816 steps=  781 RMS= 0.88305E-03 Markov E=    -399.6028198     t=   133930.5
Qu      33704 E=     -398.7173469797 steps=  470 RMS= 0.96352E-03 Markov E=    -402.2165336     t=   133932.0
Qu      33705 E=     -398.4638812362 steps=  482 RMS= 0.94801E-03 Markov E=    -402.2165336     t=   133933.6
Qu      33706 E=     -402.2165310433 steps=  566 RMS= 0.87992E-03 Markov E=    -402.2165336     t=   133935.8
Qu      33707 E=     -383.2252627989 steps=  652 RMS= 0.73625E-03 Markov E=    -402.2165310     t=   133938.3
Qu      33708 E=     -402.2164934995 steps=  368 RMS= 0.87501E-03 Markov E=    -402.2165310     t=   133939.3
Qu      33709 E=     -393.9847494124 steps=  429 RMS= 0.79784E-03 Markov E=    -402.2164935     t=   133940.7
Qu      33710 E=     -402.2165187997 steps=  325 RMS= 0.88428E-03 Markov E=    -402.2164935     t=   133941.5
Qu      33711 E=   151036.5930416089 steps= 4826 RMS= 0.90629E-03 Markov E=    -402.2165188     t=   133966.9
Qu      33712 E=     -384.5217300992 steps=  602 RMS= 0.92476E-03 Markov E=    -402.2165188     t=   133969.1
Qu      33713 E=     -402.2164861455 steps=  327 RMS= 0.97126E-03 Markov E=    -402.2165188     t=   133970.0
Qu      33714 E=     -402.2165142197 steps=  365 RMS= 0.76222E-03 Markov E=    -402.2164861     t=   133971.0
Qu      33715 E=     -398.4252545674 steps=  472 RMS= 0.80907E-03 Markov E=    -402.2165142     t=   133972.6
Qu      33716 E=     -402.2164944925 steps=  334 RMS= 0.96509E-03 Markov E=    -402.2165142     t=   133973.5
Qu      33717 E=     -382.9230856110 steps=  689 RMS= 0.73572E-03 Markov E=    -402.2164945     t=   133976.2
Qu      33718 E=     -388.8763693989 steps=  536 RMS= 0.85247E-03 Markov E=    -402.2164945     t=   133978.1
Qu      33719 E=     -402.2165233545 steps=  410 RMS= 0.79123E-03 Markov E=    -402.2164945     t=   133979.3
Qu      33720 E=     -382.7798980230 steps=  444 RMS= 0.98559E-03 Markov E=    -402.2165234     t=   133980.7
Qu      33721 E=     -398.4638301168 steps=  762 RMS= 0.95863E-03 Markov E=    -402.2165234     t=   133983.8
Qu      33722 E=     -391.8147502805 steps=  577 RMS= 0.92669E-03 Markov E=    -402.2165234     t=   133985.9
Qu      33723 E=     -402.2165159525 steps=  403 RMS= 0.90265E-03 Markov E=    -402.2165234     t=   133987.2
Qu      33724 E=     -397.0333722526 steps=  677 RMS= 0.96010E-03 Markov E=    -402.2165160     t=   133989.9
Qu      33725 E=     -398.9492888000 steps=  342 RMS= 0.94617E-03 Markov E=    -397.0333723     t=   133990.8
Qu      33726 E=     -398.9492621295 steps=  365 RMS= 0.86172E-03 Markov E=    -398.9492888     t=   133991.9
Qu      33727 E=     -397.0333467835 steps=  378 RMS= 0.96821E-03 Markov E=    -398.9492621     t=   133993.0
Qu      33728 E=     -385.9644612390 steps=  620 RMS= 0.96793E-03 Markov E=    -398.9492621     t=   133995.3
Qu      33729 E=     -398.2689889914 steps=  610 RMS= 0.91326E-03 Markov E=    -398.9492621     t=   133997.7
Qu      33730 E=     -392.5321141937 steps=  419 RMS= 0.84932E-03 Markov E=    -398.2689890     t=   133999.0
Qu      33731 E=     -394.6253881561 steps=  437 RMS= 0.89251E-03 Markov E=    -398.2689890     t=   134000.4
Qu      33732 E=     -398.2689916678 steps=  365 RMS= 0.95260E-03 Markov E=    -398.2689890     t=   134001.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33733  did not converge
Qu      33733 E=   414869.7577907009 steps= 6239 RMS= 0.35298E-02 Markov E=    -398.2689917     t=   134035.4
Qu      33734 E=     -395.9241416411 steps=  923 RMS= 0.81252E-03 Markov E=    -398.2689917     t=   134039.4
Qu      33735 E=     -390.4801538472 steps=  509 RMS= 0.72510E-03 Markov E=    -395.9241416     t=   134041.2
Qu      33736 E=     -395.9235648036 steps=  388 RMS= 0.88244E-03 Markov E=    -395.9241416     t=   134042.4
Qu      33737 E=     -392.3375221138 steps=  427 RMS= 0.83238E-03 Markov E=    -395.9235648     t=   134043.7
Qu      33738 E=     -395.9235501550 steps=  681 RMS= 0.88310E-03 Markov E=    -395.9235648     t=   134046.4
Qu      33739 E=     -392.0914146122 steps=  571 RMS= 0.73959E-03 Markov E=    -395.9235502     t=   134048.5
Qu      33740 E=     -388.0377751380 steps=  575 RMS= 0.96704E-03 Markov E=    -395.9235502     t=   134050.6
Qu      33741 E=     -395.9235598656 steps=  707 RMS= 0.99329E-03 Markov E=    -395.9235502     t=   134053.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33742  did not converge
Qu      33742 E=   390550.7843473014 steps= 8685 RMS= 0.23514E-02 Markov E=    -395.9235599     t=   134100.3
Qu      33743 E=     -397.3716196261 steps=  451 RMS= 0.90327E-03 Markov E=    -395.9235599     t=   134101.8
Qu      33744 E=     -396.1284526173 steps=  611 RMS= 0.97267E-03 Markov E=    -397.3716196     t=   134104.1
Qu      33745 E=     -397.6788841410 steps=  449 RMS= 0.98987E-03 Markov E=    -397.3716196     t=   134105.6
Qu      33746 E=     -398.4638963304 steps=  614 RMS= 0.93323E-03 Markov E=    -397.6788841     t=   134107.9
Qu      33747 E=     -381.8430653472 steps=  914 RMS= 0.55077E-03 Markov E=    -398.4638963     t=   134111.6
Qu      33748 E=     -398.4639082976 steps=  522 RMS= 0.83605E-03 Markov E=    -398.4638963     t=   134113.5
Qu      33749 E=     -402.2164930711 steps=  438 RMS= 0.99753E-03 Markov E=    -398.4639083     t=   134114.8
Qu      33750 E=     -398.4638765908 steps=  410 RMS= 0.92235E-03 Markov E=    -402.2164931     t=   134116.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      33751 E=     -398.7274793448 steps=  791 RMS= 0.99545E-03 Markov E=    -402.2164931     t=   134119.3
Qu      33752 E=     -394.7744676591 steps=  429 RMS= 0.93723E-03 Markov E=    -402.2164931     t=   134120.7
Qu      33753 E=     -381.9575902468 steps=  812 RMS= 0.84421E-03 Markov E=    -402.2164931     t=   134124.0
Qu      33754 E=     -381.3488930884 steps=  767 RMS= 0.72421E-03 Markov E=    -402.2164931     t=   134127.2
Qu      33755 E=     -402.2165138122 steps=  418 RMS= 0.77523E-03 Markov E=    -402.2164931     t=   134128.5
Qu      33756 E=     -391.2313493492 steps=  546 RMS= 0.83899E-03 Markov E=    -402.2165138     t=   134130.5
Qu      33757 E=     -393.7450679732 steps=  619 RMS= 0.79981E-03 Markov E=    -402.2165138     t=   134132.8
Qu      33758 E=     -390.7029908944 steps=  555 RMS= 0.95394E-03 Markov E=    -402.2165138     t=   134134.8
Qu      33759 E=     -402.2165102354 steps=  387 RMS= 0.98141E-03 Markov E=    -402.2165138     t=   134135.9
Qu      33760 E=     -398.4638903241 steps=  420 RMS= 0.88986E-03 Markov E=    -402.2165102     t=   134137.2
Qu      33761 E=     -402.2165214603 steps=  399 RMS= 0.85120E-03 Markov E=    -402.2165102     t=   134138.5
Qu      33762 E=     -396.9036236476 steps=  466 RMS= 0.86176E-03 Markov E=    -402.2165215     t=   134140.0
Qu      33763 E=     -397.1615160775 steps=  879 RMS= 0.80247E-03 Markov E=    -402.2165215     t=   134143.7
Qu      33764 E=     -379.3596292248 steps=  524 RMS= 0.99259E-03 Markov E=    -402.2165215     t=   134145.6
Qu      33765 E=     -398.4638626967 steps=  758 RMS= 0.96687E-03 Markov E=    -402.2165215     t=   134148.6
Qu      33766 E=     -376.2712376141 steps=  753 RMS= 0.93771E-03 Markov E=    -402.2165215     t=   134151.6
Qu      33767 E=     -382.6710092885 steps=  477 RMS= 0.72306E-03 Markov E=    -402.2165215     t=   134153.1
Qu      33768 E=     -402.2165044841 steps=  305 RMS= 0.87917E-03 Markov E=    -402.2165215     t=   134154.0
Qu      33769 E=     -401.3325131515 steps=  482 RMS= 0.93493E-03 Markov E=    -402.2165045     t=   134155.6
Qu      33770 E=     -393.9847154315 steps=  491 RMS= 0.99403E-03 Markov E=    -402.2165045     t=   134157.2
Qu      33771 E=     -389.0032270316 steps=  408 RMS= 0.69176E-03 Markov E=    -402.2165045     t=   134158.4
Qu      33772 E=     -395.8493502906 steps=  447 RMS= 0.94677E-03 Markov E=    -402.2165045     t=   134159.9
Qu      33773 E=     -398.4639067308 steps=  463 RMS= 0.89322E-03 Markov E=    -402.2165045     t=   134161.4
Qu      33774 E=     -398.4638996146 steps=  504 RMS= 0.99350E-03 Markov E=    -402.2165045     t=   134163.1
Qu      33775 E=     -398.4703008161 steps=  757 RMS= 0.97638E-03 Markov E=    -398.4638996     t=   134166.2
Qu      33776 E=     -398.4638739345 steps=  536 RMS= 0.90719E-03 Markov E=    -398.4703008     t=   134168.1
Qu      33777 E=     -398.4637576262 steps=  696 RMS= 0.83413E-03 Markov E=    -398.4638739     t=   134170.9
Qu      33778 E=     -398.4638654714 steps=  697 RMS= 0.86309E-03 Markov E=    -398.4637576     t=   134173.7
Qu      33779 E=     -398.4665487261 steps=  681 RMS= 0.98185E-03 Markov E=    -398.4638655     t=   134176.4
Qu      33780 E=     -398.4638311063 steps=  748 RMS= 0.99733E-03 Markov E=    -398.4665487     t=   134179.4
Qu      33781 E=     -398.7173124937 steps=  439 RMS= 0.85351E-03 Markov E=    -398.4638311     t=   134180.8
Qu      33782 E=     -398.4638711512 steps=  697 RMS= 0.93673E-03 Markov E=    -398.7173125     t=   134183.6
Qu      33783 E=     -383.0759402813 steps=  519 RMS= 0.70925E-03 Markov E=    -398.4638712     t=   134185.3
Qu      33784 E=     -398.4638931509 steps=  642 RMS= 0.93981E-03 Markov E=    -398.4638712     t=   134187.7
Qu      33785 E=     -398.4098765050 steps=  506 RMS= 0.90171E-03 Markov E=    -398.4638932     t=   134189.4
Qu      33786 E=     -398.4098588264 steps=  396 RMS= 0.88249E-03 Markov E=    -398.4098765     t=   134190.6
Qu      33787 E=     -391.8408600959 steps=  713 RMS= 0.76726E-03 Markov E=    -398.4098588     t=   134193.5
Qu      33788 E=     -374.0639209579 steps=  557 RMS= 0.93684E-03 Markov E=    -398.4098588     t=   134195.5
Qu      33789 E=     -380.6196299593 steps=  785 RMS= 0.73337E-03 Markov E=    -398.4098588     t=   134198.7
Qu      33790 E=     -399.1351235879 steps=  669 RMS= 0.87292E-03 Markov E=    -398.4098588     t=   134201.4
Qu      33791 E=     -388.6501489199 steps=  686 RMS= 0.87692E-03 Markov E=    -399.1351236     t=   134204.1
Qu      33792 E=     -399.6031318998 steps=  492 RMS= 0.79212E-03 Markov E=    -399.1351236     t=   134205.8
Qu      33793 E=     -399.6028239200 steps=  453 RMS= 0.93099E-03 Markov E=    -399.6031319     t=   134207.2
Qu      33794 E=     -392.8865775598 steps=  535 RMS= 0.66455E-03 Markov E=    -399.6028239     t=   134209.1
Qu      33795 E=     -393.3298903820 steps=  367 RMS= 0.92393E-03 Markov E=    -399.6028239     t=   134210.2
Qu      33796 E=     -393.3298633490 steps=  652 RMS= 0.81569E-03 Markov E=    -399.6028239     t=   134212.7
Qu      33797 E=     -391.5049165654 steps=  670 RMS= 0.84177E-03 Markov E=    -399.6028239     t=   134215.3
Qu      33798 E=     -399.1351098248 steps=  597 RMS= 0.94417E-03 Markov E=    -399.6028239     t=   134217.6
Qu      33799 E=     -395.3933406241 steps=  513 RMS= 0.72168E-03 Markov E=    -399.1351098     t=   134219.4
Qu      33800 E=     -392.8865377498 steps=  385 RMS= 0.95822E-03 Markov E=    -399.1351098     t=   134220.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      33801 E=     -390.3413669035 steps=  893 RMS= 0.81122E-03 Markov E=    -399.1351098     t=   134224.3
Qu      33802 E=     -402.2165097304 steps=  495 RMS= 0.88391E-03 Markov E=    -399.1351098     t=   134225.9
Qu      33803 E=     -398.4638934621 steps=  682 RMS= 0.80613E-03 Markov E=    -402.2165097     t=   134228.7
Qu      33804 E=     -398.8887345184 steps=  715 RMS= 0.90164E-03 Markov E=    -402.2165097     t=   134231.5
Qu      33805 E=     -398.4638141257 steps=  427 RMS= 0.97559E-03 Markov E=    -402.2165097     t=   134232.9
Qu      33806 E=     -398.4669145580 steps=  767 RMS= 0.93887E-03 Markov E=    -402.2165097     t=   134236.0
Qu      33807 E=     -402.2165299299 steps=  441 RMS= 0.84835E-03 Markov E=    -402.2165097     t=   134237.4
Qu      33808 E=     -395.5850596472 steps=  547 RMS= 0.99927E-03 Markov E=    -402.2165299     t=   134239.4
Qu      33809 E=     -402.2165534352 steps=  588 RMS= 0.88084E-03 Markov E=    -402.2165299     t=   134241.5
Qu      33810 E=     -398.5128998002 steps=  822 RMS= 0.57272E-03 Markov E=    -402.2165534     t=   134244.9
Qu      33811 E=     -398.4639189553 steps= 1027 RMS= 0.40626E-03 Markov E=    -402.2165534     t=   134249.3
Qu      33812 E=     -388.1835540152 steps=  674 RMS= 0.78834E-03 Markov E=    -402.2165534     t=   134252.0
Qu      33813 E=     -393.5979785420 steps=  657 RMS= 0.81505E-03 Markov E=    -402.2165534     t=   134254.6
Qu      33814 E=     -388.0676752161 steps=  443 RMS= 0.84536E-03 Markov E=    -402.2165534     t=   134256.0
WARNING - Quench   33815  did not converge
Qu      33815 E=  1169857.5801617900 steps=10000 RMS=  5.8151     Markov E=    -402.2165534     t=   134310.4
Qu      33816 E=     -398.4638794102 steps=  640 RMS= 0.87926E-03 Markov E=    -402.2165534     t=   134312.9
Qu      33817 E=     -375.0102275539 steps=  708 RMS= 0.95800E-03 Markov E=    -402.2165534     t=   134315.6
Qu      33818 E=     -395.1258073678 steps=  424 RMS= 0.85759E-03 Markov E=    -402.2165534     t=   134316.9
Qu      33819 E=     -393.9847382337 steps=  428 RMS= 0.88148E-03 Markov E=    -402.2165534     t=   134318.3
Qu      33820 E=     -398.4638912208 steps=  437 RMS= 0.98124E-03 Markov E=    -402.2165534     t=   134319.7
Qu      33821 E=     -402.2165129682 steps=  401 RMS= 0.78512E-03 Markov E=    -402.2165534     t=   134320.9
Qu      33822 E=     -386.6596131987 steps=  469 RMS= 0.93093E-03 Markov E=    -402.2165130     t=   134322.4
Qu      33823 E=     -380.1041866734 steps=  481 RMS= 0.89600E-03 Markov E=    -402.2165130     t=   134324.0
Qu      33824 E=     -402.2164781978 steps=  314 RMS= 0.93106E-03 Markov E=    -402.2165130     t=   134324.9
Qu      33825 E=     -398.4639070167 steps=  589 RMS= 0.73090E-03 Markov E=    -402.2164782     t=   134327.1
Qu      33826 E=     -385.5800724581 steps=  551 RMS= 0.86297E-03 Markov E=    -402.2164782     t=   134329.0
Qu      33827 E=     -401.4362291365 steps=  651 RMS= 0.75235E-03 Markov E=    -402.2164782     t=   134331.5
Qu      33828 E=     -386.0854678507 steps=  831 RMS= 0.60874E-03 Markov E=    -402.2164782     t=   134335.0
Qu      33829 E=     -402.2165158069 steps=  307 RMS= 0.89629E-03 Markov E=    -402.2164782     t=   134335.8
Qu      33830 E=     -391.5916183567 steps=  801 RMS= 0.98710E-03 Markov E=    -402.2165158     t=   134339.1
Qu      33831 E=     -393.5979371673 steps=  531 RMS= 0.95743E-03 Markov E=    -402.2165158     t=   134340.9
Qu      33832 E=     -398.4638012148 steps=  798 RMS= 0.70386E-03 Markov E=    -402.2165158     t=   134345.1
Qu      33833 E=     -398.7173313038 steps=  419 RMS= 0.69089E-03 Markov E=    -402.2165158     t=   134346.4
Qu      33834 E=     -402.2164911235 steps=  342 RMS= 0.91513E-03 Markov E=    -402.2165158     t=   134347.3
Qu      33835 E=     -402.2164716244 steps=  273 RMS= 0.96055E-03 Markov E=    -402.2164911     t=   134348.0
Qu      33836 E=     -398.4638167404 steps=  370 RMS= 0.90225E-03 Markov E=    -402.2164716     t=   134349.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33837  did not converge
Qu      33837 E=     1249.3101533600 steps=   93 RMS=  46.903     Markov E=    -402.2164716     t=   134349.8
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      33838 E=     -398.4638879700 steps=  449 RMS= 0.93453E-03 Markov E=    -402.2164716     t=   134351.3
Qu      33839 E=     -388.4239303152 steps=  563 RMS= 0.90128E-03 Markov E=    -402.2164716     t=   134353.3
Qu      33840 E=     -402.2165074607 steps=  362 RMS= 0.88073E-03 Markov E=    -402.2164716     t=   134354.4
Qu      33841 E=     -382.9519941002 steps=  514 RMS= 0.93108E-03 Markov E=    -402.2165075     t=   134356.2
Qu      33842 E=     -394.7576227481 steps=  484 RMS= 0.65937E-03 Markov E=    -402.2165075     t=   134357.8
Qu      33843 E=     -383.3499356767 steps=  652 RMS= 0.76710E-03 Markov E=    -402.2165075     t=   134360.3
Qu      33844 E=     -402.2165008400 steps=  438 RMS= 0.86841E-03 Markov E=    -402.2165075     t=   134361.6
Qu      33845 E=     -384.9234903627 steps=  641 RMS= 0.95776E-03 Markov E=    -402.2165008     t=   134364.1
Qu      33846 E=     -398.4638984038 steps=  750 RMS= 0.61269E-03 Markov E=    -402.2165008     t=   134367.2
Qu      33847 E=     -393.5980478605 steps=  757 RMS= 0.85964E-03 Markov E=    -402.2165008     t=   134370.3
Qu      33848 E=     -384.1620297498 steps=  641 RMS= 0.82986E-03 Markov E=    -402.2165008     t=   134372.7
Qu      33849 E=     -398.4638422017 steps=  776 RMS= 0.94875E-03 Markov E=    -402.2165008     t=   134375.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33850  did not converge
Qu      33850 E=     -391.2001023231 steps=  988 RMS= 0.11801     Markov E=    -402.2165008     t=   134380.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      33851 E=     -402.1892146974 steps=  760 RMS= 0.84376E-03 Markov E=    -402.2165008     t=   134383.3
Qu      33852 E=     -395.1258390882 steps=  478 RMS= 0.90314E-03 Markov E=    -402.1892147     t=   134384.9
Qu      33853 E=     -393.5982503285 steps=  729 RMS= 0.58915E-03 Markov E=    -402.1892147     t=   134387.8
Qu      33854 E=     -386.7153038897 steps=  437 RMS= 0.94090E-03 Markov E=    -402.1892147     t=   134389.2
WARNING - Quench   33855  did not converge
Qu      33855 E=  1029157.0780758670 steps=10000 RMS=  2.2193     Markov E=    -402.1892147     t=   134444.7
Qu      33856 E=     -395.8923122819 steps=  821 RMS= 0.82576E-03 Markov E=    -402.1892147     t=   134448.1
Qu      33857 E=     -381.0381597639 steps=  818 RMS= 0.90338E-03 Markov E=    -402.1892147     t=   134451.6
Qu      33858 E=     -402.2164983911 steps=  443 RMS= 0.85289E-03 Markov E=    -402.1892147     t=   134453.0
Qu      33859 E=     -382.7457805150 steps=  808 RMS= 0.83403E-03 Markov E=    -402.2164984     t=   134456.3
Qu      33860 E=     -393.5979946051 steps=  618 RMS= 0.65110E-03 Markov E=    -402.2164984     t=   134458.7
Qu      33861 E=     -396.3268568337 steps=  353 RMS= 0.97972E-03 Markov E=    -402.2164984     t=   134459.7
Qu      33862 E=     -402.2164185448 steps=  288 RMS= 0.96280E-03 Markov E=    -402.2164984     t=   134460.5
Qu      33863 E=     -401.6427384426 steps=  359 RMS= 0.97623E-03 Markov E=    -402.2164185     t=   134461.5
Qu      33864 E=     -382.5200494688 steps=  713 RMS= 0.79884E-03 Markov E=    -401.6427384     t=   134464.3
Qu      33865 E=     -396.8783440844 steps=  637 RMS= 0.88074E-03 Markov E=    -401.6427384     t=   134466.7
Qu      33866 E=     2103.5263181353 steps=  567 RMS= 0.98337E-03 Markov E=    -401.6427384     t=   134468.7
Qu      33867 E=     -396.4874291959 steps=  558 RMS= 0.89438E-03 Markov E=    -401.6427384     t=   134470.7
Qu      33868 E=     -401.6427216727 steps=  349 RMS= 0.98332E-03 Markov E=    -401.6427384     t=   134471.7
Qu      33869 E=     -401.6427453269 steps=  378 RMS= 0.77749E-03 Markov E=    -401.6427217     t=   134472.8
Qu      33870 E=     -396.4874890196 steps=  441 RMS= 0.92884E-03 Markov E=    -401.6427453     t=   134474.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33871  did not converge
Qu      33871 E=   973165.5622485216 steps=  317 RMS=  101.88     Markov E=    -401.6427453     t=   134476.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      33872 E=     -382.5200378931 steps=  812 RMS= 0.92478E-03 Markov E=    -401.6427453     t=   134479.3
Qu      33873 E=     -377.3900661715 steps=  669 RMS= 0.75264E-03 Markov E=    -401.6427453     t=   134481.9
Qu      33874 E=     -401.5103403703 steps=  315 RMS= 0.95917E-03 Markov E=    -401.6427453     t=   134482.8
Qu      33875 E=     -389.5358271859 steps=  653 RMS= 0.88472E-03 Markov E=    -401.5103404     t=   134485.3
Qu      33876 E=     -395.8043346257 steps=  696 RMS= 0.96992E-03 Markov E=    -401.5103404     t=   134488.1
Qu      33877 E=     -401.5105205176 steps=  361 RMS= 0.82227E-03 Markov E=    -401.5103404     t=   134489.1
Qu      33878 E=     -401.6427418199 steps=  422 RMS= 0.92237E-03 Markov E=    -401.5105205     t=   134490.4
Qu      33879 E=     -387.2096679817 steps=  513 RMS= 0.99402E-03 Markov E=    -401.6427418     t=   134492.1
WARNING - Quench   33880  did not converge
Qu      33880 E=   947638.4748377361 steps=10000 RMS=  33.206     Markov E=    -401.6427418     t=   134546.9
Qu      33881 E=     -401.6427424440 steps=  368 RMS= 0.87914E-03 Markov E=    -401.6427418     t=   134547.9
Qu      33882 E=     -390.4449944260 steps=  892 RMS= 0.96752E-03 Markov E=    -401.6427424     t=   134551.7
Qu      33883 E=     -389.1840749156 steps=  501 RMS= 0.99240E-03 Markov E=    -401.6427424     t=   134553.4
Qu      33884 E=     -390.4449811387 steps=  762 RMS= 0.96586E-03 Markov E=    -401.6427424     t=   134556.5
Qu      33885 E=     -385.8457894074 steps=  642 RMS= 0.94451E-03 Markov E=    -401.6427424     t=   134559.0
Qu      33886 E=     -396.4874078415 steps=  506 RMS= 0.80662E-03 Markov E=    -401.6427424     t=   134560.7
Qu      33887 E=     -385.6311744259 steps=  505 RMS= 0.94092E-03 Markov E=    -401.6427424     t=   134562.4
Qu      33888 E=     -401.6427249589 steps=  285 RMS= 0.85865E-03 Markov E=    -401.6427424     t=   134563.2
Qu      33889 E=     -391.5916440170 steps=  634 RMS= 0.99572E-03 Markov E=    -401.6427250     t=   134565.6
Qu      33890 E=     -401.6427432792 steps=  639 RMS= 0.96347E-03 Markov E=    -401.6427250     t=   134568.1
Qu      33891 E=     -393.5439070064 steps=  478 RMS= 0.94746E-03 Markov E=    -401.6427433     t=   134569.7
Qu      33892 E=     -402.0257058282 steps=  621 RMS= 0.84545E-03 Markov E=    -401.6427433     t=   134572.1
Qu      33893 E=     -386.4181910868 steps= 1123 RMS= 0.99281E-03 Markov E=    -402.0257058     t=   134577.2
Qu      33894 E=     -402.0256829888 steps=  473 RMS= 0.88004E-03 Markov E=    -402.0257058     t=   134578.7
Qu      33895 E=     -385.7902141989 steps=  680 RMS= 0.83789E-03 Markov E=    -402.0256830     t=   134581.4
Qu      33896 E=     -402.0257059469 steps=  507 RMS= 0.97554E-03 Markov E=    -402.0256830     t=   134583.2
Qu      33897 E=     -402.0256680346 steps=  418 RMS= 0.86710E-03 Markov E=    -402.0257059     t=   134584.5
Qu      33898 E=     -397.2166628945 steps=  756 RMS= 0.99872E-03 Markov E=    -402.0256680     t=   134587.5
Qu      33899 E=     -399.5842890624 steps=  525 RMS= 0.91842E-03 Markov E=    -402.0256680     t=   134589.4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33900  did not converge
Qu      33900 E=   557879.1300608850 steps= 6586 RMS= 0.17268E-02 Markov E=    -402.0256680     t=   134625.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      33901 E=     -402.0256925212 steps=  525 RMS= 0.98026E-03 Markov E=    -402.0256680     t=   134627.5
Qu      33902 E=     -395.3552038340 steps=  543 RMS= 0.82424E-03 Markov E=    -402.0256925     t=   134629.4
WARNING - Quench   33903  did not converge
Qu      33903 E=  1068814.6451742540 steps=10000 RMS= 0.70582     Markov E=    -402.0256925     t=   134684.2
Qu      33904 E=     -395.7928499995 steps=  497 RMS= 0.95132E-03 Markov E=    -402.0256925     t=   134685.9
Qu      33905 E=     -386.5495203608 steps=  845 RMS= 0.67432E-03 Markov E=    -402.0256925     t=   134689.5
Qu      33906 E=     -395.7655883517 steps=  404 RMS= 0.68402E-03 Markov E=    -402.0256925     t=   134690.8
Qu      33907 E=     -397.1613602631 steps=  397 RMS= 0.75195E-03 Markov E=    -402.0256925     t=   134692.0
Qu      33908 E=     -397.1623438644 steps=  597 RMS= 0.87970E-03 Markov E=    -402.0256925     t=   134694.2
Qu      33909 E=     -402.0275518724 steps=  575 RMS= 0.99394E-03 Markov E=    -402.0256925     t=   134696.3
Qu      33910 E=     -402.0289774922 steps=  711 RMS= 0.84345E-03 Markov E=    -402.0275519     t=   134699.2
Qu      33911 E=     -399.5885431154 steps=  647 RMS= 0.96582E-03 Markov E=    -402.0289775     t=   134701.6
Qu      33912 E=     -403.8874160883 steps=  376 RMS= 0.86074E-03 Markov E=    -399.5885431     t=   134702.7
Qu      33913 E=     -394.2642236515 steps=  507 RMS= 0.94505E-03 Markov E=    -403.8874161     t=   134704.5
Qu      33914 E=     -380.8365777020 steps=  404 RMS= 0.90860E-03 Markov E=    -403.8874161     t=   134705.7
Qu      33915 E=     -395.9656865095 steps=  469 RMS= 0.87048E-03 Markov E=    -403.8874161     t=   134707.2
Qu      33916 E=     -387.5620634456 steps=  794 RMS= 0.81023E-03 Markov E=    -403.8874161     t=   134710.5
Qu      33917 E=     -403.8874155185 steps=  337 RMS= 0.97684E-03 Markov E=    -403.8874161     t=   134711.4
Qu      33918 E=     -399.0900732667 steps=  454 RMS= 0.88126E-03 Markov E=    -403.8874155     t=   134712.9
Qu      33919 E=     -399.5394746720 steps=  773 RMS= 0.66687E-03 Markov E=    -403.8874155     t=   134716.0
Qu      33920 E=     -403.8874198057 steps=  443 RMS= 0.64636E-03 Markov E=    -403.8874155     t=   134717.4
Qu      33921 E=     -403.2391372505 steps=  459 RMS= 0.90103E-03 Markov E=    -403.8874198     t=   134718.9
Qu      33922 E=     -387.7682351910 steps=  572 RMS= 0.97953E-03 Markov E=    -403.8874198     t=   134720.9
Qu      33923 E=     -378.6490970685 steps=  705 RMS= 0.70567E-03 Markov E=    -403.8874198     t=   134723.6
Qu      33924 E=     -399.5843100322 steps=  493 RMS= 0.69661E-03 Markov E=    -403.8874198     t=   134725.3
Qu      33925 E=     -403.8874201673 steps=  463 RMS= 0.97452E-03 Markov E=    -403.8874198     t=   134726.8
Qu      33926 E=     -399.5842988387 steps=  654 RMS= 0.96493E-03 Markov E=    -403.8874202     t=   134729.4
Qu      33927 E=     -403.6502773325 steps=  620 RMS= 0.99406E-03 Markov E=    -403.8874202     t=   134731.7
Qu      33928 E=     -403.8873943784 steps=  411 RMS= 0.98352E-03 Markov E=    -403.6502773     t=   134733.0
Qu      33929 E=     -379.5178235961 steps=  759 RMS= 0.74366E-03 Markov E=    -403.8873944     t=   134735.9
Qu      33930 E=     -377.5981477560 steps=  696 RMS= 0.85822E-03 Markov E=    -403.8873944     t=   134738.6
Qu      33931 E=     -402.0256293711 steps=  558 RMS= 0.93053E-03 Markov E=    -403.8873944     t=   134740.7
Qu      33932 E=     -402.5429817593 steps=  780 RMS= 0.84097E-03 Markov E=    -403.8873944     t=   134743.8
Qu      33933 E=     -389.8318052537 steps=  686 RMS= 0.91357E-03 Markov E=    -403.8873944     t=   134746.5
Qu      33934 E=     -383.7881394652 steps=  858 RMS= 0.69034E-03 Markov E=    -403.8873944     t=   134750.1
Qu      33935 E=     -388.1696717550 steps=  796 RMS= 0.72168E-03 Markov E=    -403.8873944     t=   134753.3
Qu      33936 E=     -396.1207951472 steps=  620 RMS= 0.97659E-03 Markov E=    -403.8873944     t=   134755.6
Qu      33937 E=     -387.6887514625 steps=  917 RMS= 0.77774E-03 Markov E=    -403.8873944     t=   134759.5
Qu      33938 E=     -391.6223571366 steps=  621 RMS= 0.68830E-03 Markov E=    -403.8873944     t=   134761.8
Qu      33939 E=     -403.6498518490 steps=  496 RMS= 0.95849E-03 Markov E=    -403.8873944     t=   134763.5
Qu      33940 E=     -389.0963154300 steps=  558 RMS= 0.82585E-03 Markov E=    -403.6498518     t=   134765.5
Qu      33941 E=     -391.3262268362 steps=  853 RMS= 0.92977E-03 Markov E=    -403.6498518     t=   134769.2
Qu      33942 E=     -405.4688783873 steps=  434 RMS= 0.95648E-03 Markov E=    -403.6498518     t=   134770.6
Qu      33943 E=     -392.7594386922 steps=  517 RMS= 0.92025E-03 Markov E=    -405.4688784     t=   134772.4
Qu      33944 E=     2933.4013353745 steps= 1075 RMS= 0.65506E-03 Markov E=    -405.4688784     t=   134777.2
Qu      33945 E=     2978.1870159291 steps=  787 RMS= 0.75214E-03 Markov E=    -405.4688784     t=   134780.5
Qu      33946 E=     -384.5530374711 steps=  556 RMS= 0.96021E-03 Markov E=    -405.4688784     t=   134782.5
Qu      33947 E=     -400.8046566468 steps=  612 RMS= 0.95296E-03 Markov E=    -405.4688784     t=   134784.9
Qu      33948 E=     -402.7386533351 steps=  422 RMS= 0.91573E-03 Markov E=    -405.4688784     t=   134786.2
Qu      33949 E=     -397.5938936822 steps=  554 RMS= 0.94620E-03 Markov E=    -405.4688784     t=   134788.2
Qu      33950 E=     -404.9708495493 steps=  435 RMS= 0.85085E-03 Markov E=    -405.4688784     t=   134789.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      33951 E=   148577.0247877695 steps= 3510 RMS= 0.91194E-03 Markov E=    -405.4688784     t=   134808.1
Qu      33952 E=     -383.8119831997 steps=  589 RMS= 0.92090E-03 Markov E=    -405.4688784     t=   134810.4
Qu      33953 E=     -397.5938949488 steps=  790 RMS= 0.81239E-03 Markov E=    -405.4688784     t=   134813.7
Qu      33954 E=     -399.9079848790 steps=  896 RMS= 0.94869E-03 Markov E=    -405.4688784     t=   134817.5
Qu      33955 E=     -397.0677030273 steps=  461 RMS= 0.75975E-03 Markov E=    -405.4688784     t=   134819.0
Qu      33956 E=     -400.8046581205 steps=  637 RMS= 0.93467E-03 Markov E=    -405.4688784     t=   134821.5
Qu      33957 E=     -400.8046017133 steps=  450 RMS= 0.92310E-03 Markov E=    -405.4688784     t=   134823.1
Qu      33958 E=     -401.2145474626 steps=  446 RMS= 0.83944E-03 Markov E=    -405.4688784     t=   134824.5
Qu      33959 E=     -405.4694578281 steps=  627 RMS= 0.95267E-03 Markov E=    -405.4688784     t=   134826.9
Qu      33960 E=     -400.8046067763 steps=  632 RMS= 0.92063E-03 Markov E=    -405.4694578     t=   134829.4
Qu      33961 E=     -400.8046604164 steps=  595 RMS= 0.88373E-03 Markov E=    -405.4694578     t=   134831.6
Qu      33962 E=     -398.3719123614 steps=  557 RMS= 0.99994E-03 Markov E=    -405.4694578     t=   134833.7
Qu      33963 E=     -404.1387231610 steps=  438 RMS= 0.88227E-03 Markov E=    -405.4694578     t=   134835.1
Qu      33964 E=     -404.1386885278 steps=  348 RMS= 0.93140E-03 Markov E=    -404.1387232     t=   134836.1
Qu      33965 E=     -400.4727682916 steps=  381 RMS= 0.96841E-03 Markov E=    -404.1386885     t=   134837.2
Qu      33966 E=     -402.2170509176 steps=  688 RMS= 0.78869E-03 Markov E=    -404.1386885     t=   134840.0
Qu      33967 E=     -400.8046070720 steps=  473 RMS= 0.92950E-03 Markov E=    -404.1386885     t=   134841.6
Qu      33968 E=     -404.1402108840 steps=  548 RMS= 0.89707E-03 Markov E=    -404.1386885     t=   134843.6
Qu      33969 E=     -404.0792010387 steps=  444 RMS= 0.78988E-03 Markov E=    -404.1402109     t=   134845.0
Qu      33970 E=     -384.8514687327 steps=  521 RMS= 0.98876E-03 Markov E=    -404.0792010     t=   134846.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33971  did not converge
Qu      33971 E=  1687978.1968414020 steps= 6858 RMS= 0.39726E-01 Markov E=    -404.0792010     t=   134884.9
Qu      33972 E=     -396.7274931496 steps=  507 RMS= 0.99444E-03 Markov E=    -404.0792010     t=   134886.7
Qu      33973 E=     -396.7117025782 steps=  753 RMS= 0.88417E-03 Markov E=    -404.0792010     t=   134889.8
Qu      33974 E=     -404.8567726857 steps=  787 RMS= 0.81531E-03 Markov E=    -404.0792010     t=   134893.1
Qu      33975 E=     -404.8567375061 steps=  355 RMS= 0.89322E-03 Markov E=    -404.8567727     t=   134894.1
Qu      33976 E=     -404.8567408973 steps=  280 RMS= 0.99411E-03 Markov E=    -404.8567375     t=   134894.9
Qu      33977 E=     2977.9973128283 steps=  709 RMS= 0.76429E-03 Markov E=    -404.8567409     t=   134897.7
Qu      33978 E=     -398.5130146020 steps=  492 RMS= 0.96904E-03 Markov E=    -404.8567409     t=   134899.4
Qu      33979 E=     -394.6584871419 steps=  811 RMS= 0.97812E-03 Markov E=    -404.8567409     t=   134902.9
Qu      33980 E=     -404.8567541200 steps=  291 RMS= 0.70406E-03 Markov E=    -404.8567409     t=   134903.6
Qu      33981 E=     -400.6574066725 steps=  712 RMS= 0.89272E-03 Markov E=    -404.8567541     t=   134906.5
Qu      33982 E=     -397.5938941233 steps=  491 RMS= 0.96220E-03 Markov E=    -404.8567541     t=   134908.2
Qu      33983 E=     -389.6626645517 steps=  399 RMS= 0.98662E-03 Markov E=    -404.8567541     t=   134909.4
Qu      33984 E=     -404.9708457718 steps=  650 RMS= 0.94714E-03 Markov E=    -404.8567541     t=   134911.9
Qu      33985 E=     -404.9725297940 steps=  375 RMS= 0.90455E-03 Markov E=    -404.9708458     t=   134913.1
Qu      33986 E=     -404.9708291507 steps=  446 RMS= 0.99058E-03 Markov E=    -404.9725298     t=   134914.5
Qu      33987 E=     -392.0267938038 steps=  671 RMS= 0.85781E-03 Markov E=    -404.9708292     t=   134917.2
Qu      33988 E=     -397.3257448637 steps=  435 RMS= 0.96411E-03 Markov E=    -404.9708292     t=   134918.6
Qu      33989 E=     -374.6125069027 steps=  638 RMS= 0.83391E-03 Markov E=    -404.9708292     t=   134920.8
Qu      33990 E=     -404.9708417621 steps=  426 RMS= 0.90830E-03 Markov E=    -404.9708292     t=   134922.1
Qu      33991 E=     -383.2452403142 steps=  396 RMS= 0.96757E-03 Markov E=    -404.9708418     t=   134923.3
Qu      33992 E=     -400.4094165178 steps=  409 RMS= 0.96592E-03 Markov E=    -404.9708418     t=   134924.6
Qu      33993 E=     -400.6574200217 steps=  533 RMS= 0.79673E-03 Markov E=    -404.9708418     t=   134926.5
Qu      33994 E=     -404.9708295409 steps=  278 RMS= 0.85015E-03 Markov E=    -404.9708418     t=   134927.2
Qu      33995 E=     -395.9176879729 steps=  447 RMS= 0.76515E-03 Markov E=    -404.9708295     t=   134928.7
Qu      33996 E=     -404.9708489464 steps=  375 RMS= 0.92300E-03 Markov E=    -404.9708295     t=   134929.8
Qu      33997 E=     -404.9708523500 steps=  410 RMS= 0.78108E-03 Markov E=    -404.9708489     t=   134931.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   33998  did not converge
Qu      33998 E=   557875.6586214307 steps= 5498 RMS= 0.10171E-01 Markov E=    -404.9708523     t=   134961.0
Qu      33999 E=     -400.6573895896 steps=  395 RMS= 0.95674E-03 Markov E=    -404.9708523     t=   134962.2
Qu      34000 E=     -398.5130120550 steps=  474 RMS= 0.86306E-03 Markov E=    -404.9708523     t=   134963.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      34001 E=     -404.9702754800 steps=  424 RMS= 0.89436E-03 Markov E=    -404.9708523     t=   134965.2
Qu      34002 E=     -374.3214442495 steps=  832 RMS= 0.77701E-03 Markov E=    -404.9702755     t=   134968.7
Qu      34003 E=     -369.5429149454 steps=  627 RMS= 0.80068E-03 Markov E=    -404.9702755     t=   134971.0
Qu      34004 E=     -391.0090958111 steps=  630 RMS= 0.88761E-03 Markov E=    -404.9702755     t=   134973.4
Qu      34005 E=     -401.5065921088 steps=  457 RMS= 0.93135E-03 Markov E=    -404.9702755     t=   134974.9
Qu      34006 E=     -397.3257261751 steps=  447 RMS= 0.94871E-03 Markov E=    -404.9702755     t=   134976.4
Qu      34007 E=     -404.9708093681 steps=  459 RMS= 0.96417E-03 Markov E=    -404.9702755     t=   134977.9
Qu      34008 E=     -404.9708466524 steps=  429 RMS= 0.71977E-03 Markov E=    -404.9708094     t=   134979.3
Qu      34009 E=     -397.8426902312 steps=  523 RMS= 0.92574E-03 Markov E=    -404.9708467     t=   134981.1
Qu      34010 E=     -400.6574306197 steps=  552 RMS= 0.76217E-03 Markov E=    -404.9708467     t=   134983.1
WARNING - Quench   34011  did not converge
Qu      34011 E=  1029152.1735799060 steps=10000 RMS= 0.31669     Markov E=    -404.9708467     t=   135038.3
Qu      34012 E=     -378.9587873316 steps=  743 RMS= 0.78694E-03 Markov E=    -404.9708467     t=   135041.2
Qu      34013 E=     -400.6574232950 steps=  540 RMS= 0.87715E-03 Markov E=    -404.9708467     t=   135043.2
Qu      34014 E=     -390.0989551146 steps=  549 RMS= 0.88934E-03 Markov E=    -404.9708467     t=   135045.2
Qu      34015 E=     -397.3257582805 steps=  447 RMS= 0.99257E-03 Markov E=    -404.9708467     t=   135046.6
Qu      34016 E=     -400.6574144899 steps=  420 RMS= 0.89794E-03 Markov E=    -404.9708467     t=   135048.0
Qu      34017 E=     -404.9708512913 steps=  443 RMS= 0.65762E-03 Markov E=    -404.9708467     t=   135049.4
Qu      34018 E=     -404.9708170049 steps=  471 RMS= 0.91045E-03 Markov E=    -404.9708513     t=   135051.0
Qu      34019 E=     -396.5237436627 steps=  676 RMS= 0.93502E-03 Markov E=    -404.9708170     t=   135053.6
Qu      34020 E=     -404.9725142795 steps=  425 RMS= 0.92903E-03 Markov E=    -404.9708170     t=   135055.0
Qu      34021 E=     -404.9708473315 steps=  491 RMS= 0.88925E-03 Markov E=    -404.9725143     t=   135056.6
Qu      34022 E=     -388.5436073513 steps=  601 RMS= 0.75824E-03 Markov E=    -404.9708473     t=   135058.9
Qu      34023 E=     -400.6574175178 steps=  648 RMS= 0.93246E-03 Markov E=    -404.9708473     t=   135061.5
Qu      34024 E=     -390.4106613388 steps=  960 RMS= 0.68762E-03 Markov E=    -404.9708473     t=   135065.7
WARNING - Quench   34025  did not converge
Qu      34025 E=  1687982.7928731060 steps=10000 RMS=  9.3750     Markov E=    -404.9708473     t=   135121.4
Qu      34026 E=     -402.4910907386 steps=  773 RMS= 0.96315E-03 Markov E=    -404.9708473     t=   135124.6
Qu      34027 E=     -394.8966767511 steps=  628 RMS= 0.83726E-03 Markov E=    -404.9708473     t=   135127.1
Qu      34028 E=     -400.6574194526 steps=  584 RMS= 0.87431E-03 Markov E=    -404.9708473     t=   135129.2
Qu      34029 E=     -384.6506030142 steps=  914 RMS= 0.97211E-03 Markov E=    -404.9708473     t=   135133.1
Qu      34030 E=     -404.9725337688 steps=  451 RMS= 0.87492E-03 Markov E=    -404.9708473     t=   135134.6
WARNING - Quench   34031  did not converge
Qu      34031 E=   966999.0508736008 steps=10000 RMS=  1.9290     Markov E=    -404.9725338     t=   135190.1
Qu      34032 E=     -391.1899666769 steps=  731 RMS= 0.80668E-03 Markov E=    -404.9725338     t=   135193.1
Qu      34033 E=     -404.9695990939 steps=  315 RMS= 0.69801E-03 Markov E=    -404.9725338     t=   135194.0
Qu      34034 E=     -390.2714206454 steps=  715 RMS= 0.67600E-03 Markov E=    -404.9695991     t=   135196.8
Qu      34035 E=     3294.7092778971 steps= 1315 RMS= 0.97300E-03 Markov E=    -404.9695991     t=   135202.7
Qu      34036 E=     -385.6856055104 steps=  776 RMS= 0.95811E-03 Markov E=    -404.9695991     t=   135205.9
Qu      34037 E=     -400.6574280185 steps=  443 RMS= 0.93787E-03 Markov E=    -404.9695991     t=   135207.3
Qu      34038 E=     -381.0915326089 steps=  900 RMS= 0.97072E-03 Markov E=    -404.9695991     t=   135210.9
Qu      34039 E=     -391.0090919963 steps=  575 RMS= 0.76668E-03 Markov E=    -404.9695991     t=   135212.8
Qu      34040 E=     -397.3257944770 steps=  645 RMS= 0.84011E-03 Markov E=    -404.9695991     t=   135214.9
Qu      34041 E=     -405.4184498449 steps=  373 RMS= 0.79503E-03 Markov E=    -404.9695991     t=   135215.9
Qu      34042 E=     -400.8046295474 steps=  520 RMS= 0.88152E-03 Markov E=    -405.4184498     t=   135217.5
Qu      34043 E=     -400.7958469504 steps=  806 RMS= 0.93230E-03 Markov E=    -405.4184498     t=   135220.4
Qu      34044 E=     -399.3455444528 steps=  349 RMS= 0.98429E-03 Markov E=    -405.4184498     t=   135221.3
Qu      34045 E=     -390.8125471505 steps=  450 RMS= 0.95118E-03 Markov E=    -405.4184498     t=   135222.6
Qu      34046 E=     -392.1664483377 steps=  511 RMS= 0.95431E-03 Markov E=    -405.4184498     t=   135224.2
Qu      34047 E=     -400.8046459556 steps=  608 RMS= 0.75359E-03 Markov E=    -405.4184498     t=   135226.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34048  did not converge
Qu      34048 E=     -384.7864073782 steps=  993 RMS= 0.93651E-02 Markov E=    -405.4184498     t=   135230.3
Qu      34049 E=     3268.3822184221 steps=  796 RMS= 0.86013E-03 Markov E=    -405.4184498     t=   135233.1
Qu      34050 E=     -397.6846277891 steps=  713 RMS= 0.90413E-03 Markov E=    -405.4184498     t=   135235.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      34051 E=     -396.5588713521 steps=  769 RMS= 0.92729E-03 Markov E=    -405.4184498     t=   135238.5
Qu      34052 E=     -402.7838209672 steps=  440 RMS= 0.85900E-03 Markov E=    -405.4184498     t=   135239.8
Qu      34053 E=     -405.4184522209 steps=  338 RMS= 0.82055E-03 Markov E=    -405.4184498     t=   135240.7
Qu      34054 E=     -400.8046515221 steps=  493 RMS= 0.93643E-03 Markov E=    -405.4184522     t=   135242.2
Qu      34055 E=     -400.8044851817 steps=  629 RMS= 0.98347E-03 Markov E=    -405.4184522     t=   135244.3
Qu      34056 E=     2107.8714293603 steps=  867 RMS= 0.88430E-03 Markov E=    -405.4184522     t=   135247.2
Qu      34057 E=     -384.5992827068 steps=  501 RMS= 0.78881E-03 Markov E=    -405.4184522     t=   135248.7
Qu      34058 E=     -396.3539464069 steps=  555 RMS= 0.87583E-03 Markov E=    -405.4184522     t=   135250.5
Qu      34059 E=     -384.7171376354 steps=  774 RMS= 0.93145E-03 Markov E=    -405.4184522     t=   135253.2
Qu      34060 E=     -400.8099978292 steps=  781 RMS= 0.84384E-03 Markov E=    -405.4184522     t=   135255.9
Qu      34061 E=     -372.2561564357 steps= 1128 RMS= 0.82386E-03 Markov E=    -405.4184522     t=   135260.0
Qu      34062 E=     -404.9707823198 steps=  323 RMS= 0.84236E-03 Markov E=    -405.4184522     t=   135260.8
Qu      34063 E=     -404.9705084240 steps=  586 RMS= 0.98137E-03 Markov E=    -404.9707823     t=   135262.7
Qu      34064 E=     -397.5141646763 steps=  648 RMS= 0.90374E-03 Markov E=    -404.9705084     t=   135264.9
Qu      34065 E=     -377.0636414000 steps= 1053 RMS= 0.89452E-03 Markov E=    -404.9705084     t=   135268.8
Qu      34066 E=     -392.0885894432 steps=  683 RMS= 0.80189E-03 Markov E=    -404.9705084     t=   135271.1
Qu      34067 E=     -382.4199252851 steps=  615 RMS= 0.93657E-03 Markov E=    -404.9705084     t=   135273.1
Qu      34068 E=     -400.6574241121 steps=  465 RMS= 0.72162E-03 Markov E=    -404.9705084     t=   135274.5
Qu      34069 E=     -400.6574282908 steps=  463 RMS= 0.95492E-03 Markov E=    -404.9705084     t=   135275.8
Qu      34070 E=     -400.4093969669 steps=  426 RMS= 0.91041E-03 Markov E=    -404.9705084     t=   135277.0
Qu      34071 E=     -404.9708425774 steps=  397 RMS= 0.96453E-03 Markov E=    -404.9705084     t=   135278.1
Qu      34072 E=     -391.1899158133 steps=  657 RMS= 0.72958E-03 Markov E=    -404.9708426     t=   135280.3
Qu      34073 E=     -391.6656069073 steps=  475 RMS= 0.77529E-03 Markov E=    -404.9708426     t=   135281.7
Qu      34074 E=     -400.6574152768 steps=  525 RMS= 0.83105E-03 Markov E=    -404.9708426     t=   135283.3
Qu      34075 E=     -404.9708428916 steps=  460 RMS= 0.95002E-03 Markov E=    -404.9708426     t=   135284.7
Qu      34076 E=     -404.9700753305 steps=  368 RMS= 0.89439E-03 Markov E=    -404.9708429     t=   135285.7
Qu      34077 E=     -404.9725168434 steps=  461 RMS= 0.90947E-03 Markov E=    -404.9700753     t=   135287.0
Qu      34078 E=     -396.0399527772 steps=  796 RMS= 0.87113E-03 Markov E=    -404.9725168     t=   135289.8
Qu      34079 E=     -404.9708183908 steps=  464 RMS= 0.93437E-03 Markov E=    -404.9725168     t=   135291.1
Qu      34080 E=     -400.6574210654 steps=  481 RMS= 0.77034E-03 Markov E=    -404.9708184     t=   135292.6
Qu      34081 E=     -404.9699608232 steps=  350 RMS= 0.90986E-03 Markov E=    -404.9708184     t=   135293.5
Qu      34082 E=     -405.4184354926 steps=  392 RMS= 0.98495E-03 Markov E=    -404.9699608     t=   135294.6
Qu      34083 E=     -400.8048809290 steps=  762 RMS= 0.74273E-03 Markov E=    -405.4184355     t=   135297.2
Qu      34084 E=     -405.4184555836 steps=  482 RMS= 0.97853E-03 Markov E=    -405.4184355     t=   135298.6
Qu      34085 E=     -404.9708201026 steps=  464 RMS= 0.90106E-03 Markov E=    -405.4184556     t=   135300.0
Qu      34086 E=     -380.5327076876 steps=  588 RMS= 0.98070E-03 Markov E=    -404.9708201     t=   135301.9
Qu      34087 E=     -387.0196498291 steps=  585 RMS= 0.81505E-03 Markov E=    -404.9708201     t=   135303.8
Qu      34088 E=     -404.9696568896 steps=  758 RMS= 0.64757E-03 Markov E=    -404.9708201     t=   135306.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34089  did not converge
Qu      34089 E=     -400.6811334236 steps=  989 RMS= 0.45947E-02 Markov E=    -404.9696569     t=   135310.2
Qu      34090 E=     -394.8105925939 steps=  802 RMS= 0.79096E-03 Markov E=    -404.9696569     t=   135313.0
Qu      34091 E=     -398.6701434714 steps=  546 RMS= 0.97076E-03 Markov E=    -404.9696569     t=   135314.7
Qu      34092 E=     -400.8046472624 steps=  797 RMS= 0.65200E-03 Markov E=    -404.9696569     t=   135317.6
Qu      34093 E=     -404.9725025028 steps=  467 RMS= 0.79949E-03 Markov E=    -404.9696569     t=   135318.9
Qu      34094 E=     -385.3349436835 steps=  891 RMS= 0.87386E-03 Markov E=    -404.9725025     t=   135322.2
Qu      34095 E=     -397.9817812909 steps=  467 RMS= 0.83353E-03 Markov E=    -404.9725025     t=   135323.5
Qu      34096 E=     -395.2443184762 steps=  466 RMS= 0.93270E-03 Markov E=    -404.9725025     t=   135324.9
Qu      34097 E=     -404.9696329044 steps=  416 RMS= 0.86527E-03 Markov E=    -404.9725025     t=   135326.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34098  did not converge
Qu      34098 E=   374110.2754830790 steps= 7592 RMS= 0.23390E-02 Markov E=    -404.9696329     t=   135360.1
Qu      34099 E=     -404.9704682675 steps=  356 RMS= 0.88259E-03 Markov E=    -404.9696329     t=   135361.1
Qu      34100 E=     -400.6573945776 steps=  644 RMS= 0.93432E-03 Markov E=    -404.9704683     t=   135363.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      34101 E=     -400.6574241637 steps=  547 RMS= 0.98625E-03 Markov E=    -404.9704683     t=   135365.0
Qu      34102 E=     -400.6573939255 steps=  586 RMS= 0.99057E-03 Markov E=    -404.9704683     t=   135366.9
Qu      34103 E=     -400.6574205393 steps=  468 RMS= 0.95267E-03 Markov E=    -404.9704683     t=   135368.3
Qu      34104 E=     -385.6856686058 steps=  858 RMS= 0.91960E-03 Markov E=    -404.9704683     t=   135371.4
Qu      34105 E=     -404.9708449953 steps=  354 RMS= 0.79151E-03 Markov E=    -404.9704683     t=   135372.3
Qu      34106 E=     2981.9413986398 steps=  887 RMS= 0.91217E-03 Markov E=    -404.9708450     t=   135375.5
Qu      34107 E=     -404.9707771382 steps=  363 RMS= 0.96242E-03 Markov E=    -404.9708450     t=   135376.5
Qu      34108 E=     -404.9708328513 steps=  576 RMS= 0.90463E-03 Markov E=    -404.9707771     t=   135378.4
Qu      34109 E=     -404.9708001876 steps=  425 RMS= 0.89151E-03 Markov E=    -404.9708329     t=   135379.6
Qu      34110 E=     -400.6573986324 steps=  659 RMS= 0.83928E-03 Markov E=    -404.9708002     t=   135381.8
Qu      34111 E=     -400.6573451232 steps=  465 RMS= 0.95761E-03 Markov E=    -404.9708002     t=   135383.2
Qu      34112 E=     -384.5411032121 steps=  625 RMS= 0.76103E-03 Markov E=    -404.9708002     t=   135385.3
Qu      34113 E=     -390.2035782588 steps=  672 RMS= 0.88593E-03 Markov E=    -404.9708002     t=   135387.5
Qu      34114 E=     -400.6080133328 steps=  753 RMS= 0.79340E-03 Markov E=    -404.9708002     t=   135390.1
Qu      34115 E=     -387.7250185441 steps=  735 RMS= 0.75248E-03 Markov E=    -404.9708002     t=   135392.6
Qu      34116 E=     -404.9708213516 steps=  500 RMS= 0.99079E-03 Markov E=    -404.9708002     t=   135394.1
Qu      34117 E=     -398.5129912109 steps=  439 RMS= 0.83122E-03 Markov E=    -404.9708214     t=   135395.4
Qu      34118 E=     -393.6595008352 steps=  790 RMS= 0.96868E-03 Markov E=    -404.9708214     t=   135398.1
Qu      34119 E=     -400.6187998306 steps=  754 RMS= 0.85528E-03 Markov E=    -404.9708214     t=   135400.7
Qu      34120 E=     -404.9725357426 steps=  583 RMS= 0.93194E-03 Markov E=    -404.9708214     t=   135402.6
Qu      34121 E=     -391.4742019623 steps=  785 RMS= 0.80039E-03 Markov E=    -404.9725357     t=   135405.3
Qu      34122 E=     -392.2048491693 steps=  533 RMS= 0.80787E-03 Markov E=    -404.9725357     t=   135407.0
Qu      34123 E=     -404.9702314044 steps=  400 RMS= 0.85277E-03 Markov E=    -404.9725357     t=   135408.1
Qu      34124 E=     -391.4160223290 steps= 1024 RMS= 0.63716E-03 Markov E=    -404.9702314     t=   135411.9
Qu      34125 E=     -396.9575596226 steps=  578 RMS= 0.91617E-03 Markov E=    -404.9702314     t=   135413.8
Qu      34126 E=     -391.3774648390 steps=  775 RMS= 0.92900E-03 Markov E=    -404.9702314     t=   135416.6
Qu      34127 E=     -400.6574145852 steps=  475 RMS= 0.84558E-03 Markov E=    -404.9702314     t=   135418.0
Qu      34128 E=     -391.4618099212 steps=  598 RMS= 0.99865E-03 Markov E=    -400.6574146     t=   135420.0
Qu      34129 E=     -400.6611514858 steps=  683 RMS= 0.98333E-03 Markov E=    -400.6574146     t=   135422.3
Qu      34130 E=     -404.9703554809 steps=  392 RMS= 0.94998E-03 Markov E=    -400.6611515     t=   135423.4
Qu      34131 E=     -400.6574212028 steps=  474 RMS= 0.86074E-03 Markov E=    -404.9703555     t=   135424.8
Qu      34132 E=     -400.6574094934 steps=  458 RMS= 0.83373E-03 Markov E=    -404.9703555     t=   135426.1
Qu      34133 E=     -389.2401869515 steps=  589 RMS= 0.99893E-03 Markov E=    -404.9703555     t=   135428.0
Qu      34134 E=     -404.9705623710 steps=  311 RMS= 0.92539E-03 Markov E=    -404.9703555     t=   135428.8
Qu      34135 E=     -399.6435016663 steps=  870 RMS= 0.99684E-03 Markov E=    -404.9705624     t=   135431.8
Qu      34136 E=     -404.9725303013 steps=  387 RMS= 0.82295E-03 Markov E=    -404.9705624     t=   135432.9
Qu      34137 E=     -380.6549189583 steps=  546 RMS= 0.80469E-03 Markov E=    -404.9725303     t=   135434.6
Qu      34138 E=     -404.9707709798 steps=  304 RMS= 0.98157E-03 Markov E=    -404.9725303     t=   135435.4
Qu      34139 E=     3268.7853267619 steps=  871 RMS= 0.57650E-03 Markov E=    -404.9707710     t=   135438.5
Qu      34140 E=     2976.1850270801 steps=  698 RMS= 0.88991E-03 Markov E=    -404.9707710     t=   135440.9
Qu      34141 E=     -383.3185617151 steps=  762 RMS= 0.88921E-03 Markov E=    -404.9707710     t=   135443.5
Qu      34142 E=     -401.0848770130 steps=  478 RMS= 0.93973E-03 Markov E=    -404.9707710     t=   135444.9
Qu      34143 E=     -404.9725269235 steps=  412 RMS= 0.82716E-03 Markov E=    -404.9707710     t=   135446.1
WARNING - Quench   34144  did not converge
Qu      34144 E=  1798556.2812949810 steps=10000 RMS=  4.0772     Markov E=    -404.9725269     t=   135491.1
WARNING - Quench   34145  did not converge
Qu      34145 E=   991659.2982946620 steps=10000 RMS= 0.58275     Markov E=    -404.9725269     t=   135535.4
Qu      34146 E=     -400.6574121293 steps=  610 RMS= 0.99345E-03 Markov E=    -404.9725269     t=   135537.4
Qu      34147 E=     -405.0005200878 steps=  773 RMS= 0.97655E-03 Markov E=    -404.9725269     t=   135540.1
Qu      34148 E=     -400.6607419920 steps=  681 RMS= 0.98273E-03 Markov E=    -405.0005201     t=   135542.4
Qu      34149 E=     -400.4094153523 steps=  501 RMS= 0.98038E-03 Markov E=    -405.0005201     t=   135544.0
Qu      34150 E=     -391.2189224062 steps=  667 RMS= 0.86999E-03 Markov E=    -405.0005201     t=   135546.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34151  did not converge
Qu      34151 E=   401913.0766716547 steps= 8332 RMS= 0.52922E-02 Markov E=    -405.0005201     t=   135584.2
Qu      34152 E=     -400.6610551721 steps=  794 RMS= 0.98676E-03 Markov E=    -405.0005201     t=   135587.0
Qu      34153 E=     -382.4243772649 steps=  637 RMS= 0.88763E-03 Markov E=    -405.0005201     t=   135589.1
Qu      34154 E=     -397.9902348588 steps=  451 RMS= 0.93526E-03 Markov E=    -405.0005201     t=   135590.4
Qu      34155 E=     -406.6403554421 steps=  708 RMS= 0.74437E-03 Markov E=    -405.0005201     t=   135592.9
Qu      34156 E=     -406.6403539207 steps=  498 RMS= 0.91191E-03 Markov E=    -406.6403554     t=   135594.4
Qu      34157 E=     -392.4866091871 steps= 1133 RMS= 0.83053E-03 Markov E=    -406.6403539     t=   135598.6
Qu      34158 E=     -392.8370991693 steps=  473 RMS= 0.97386E-03 Markov E=    -406.6403539     t=   135600.0
Qu      34159 E=     -402.3585345715 steps=  825 RMS= 0.77272E-03 Markov E=    -406.6403539     t=   135602.8
Qu      34160 E=     -397.2623115127 steps=  447 RMS= 0.85746E-03 Markov E=    -406.6403539     t=   135604.1
Qu      34161 E=     -402.3540522082 steps=  468 RMS= 0.97545E-03 Markov E=    -406.6403539     t=   135605.5
Qu      34162 E=     -402.3540654599 steps=  448 RMS= 0.95894E-03 Markov E=    -406.6403539     t=   135606.8
Qu      34163 E=     -393.8913858657 steps=  804 RMS= 0.44355E-03 Markov E=    -406.6403539     t=   135609.6
Qu      34164 E=     -378.1145703870 steps=  749 RMS= 0.99001E-03 Markov E=    -406.6403539     t=   135612.2
Qu      34165 E=     -389.9127404264 steps=  890 RMS= 0.80396E-03 Markov E=    -406.6403539     t=   135615.4
Qu      34166 E=     -402.3540574510 steps=  482 RMS= 0.85715E-03 Markov E=    -406.6403539     t=   135616.8
Qu      34167 E=     -390.7343874456 steps=  400 RMS= 0.84506E-03 Markov E=    -406.6403539     t=   135618.0
Qu      34168 E=     -401.4004575950 steps=  699 RMS= 0.98806E-03 Markov E=    -406.6403539     t=   135620.4
Qu      34169 E=     -402.3540599118 steps=  511 RMS= 0.97835E-03 Markov E=    -406.6403539     t=   135622.0
Qu      34170 E=     -387.0835741618 steps=  479 RMS= 0.86999E-03 Markov E=    -406.6403539     t=   135623.3
Qu      34171 E=     -395.6929203600 steps=  497 RMS= 0.79060E-03 Markov E=    -406.6403539     t=   135624.8
Qu      34172 E=     -406.6403307075 steps=  400 RMS= 0.98611E-03 Markov E=    -406.6403539     t=   135625.9
Qu      34173 E=     -406.6403340649 steps=  286 RMS= 0.98795E-03 Markov E=    -406.6403307     t=   135626.7
Qu      34174 E=     -391.1311198019 steps=  409 RMS= 0.88521E-03 Markov E=    -406.6403341     t=   135627.8
Qu      34175 E=     -398.5872120126 steps=  735 RMS= 0.80265E-03 Markov E=    -406.6403341     t=   135630.3
Qu      34176 E=     -399.2086952948 steps=  562 RMS= 0.92574E-03 Markov E=    -406.6403341     t=   135632.1
Qu      34177 E=     -406.6403341351 steps=  364 RMS= 0.81880E-03 Markov E=    -406.6403341     t=   135633.1
Qu      34178 E=     -402.3544666546 steps=  514 RMS= 0.91198E-03 Markov E=    -406.6403341     t=   135634.7
Qu      34179 E=     -402.0901845338 steps=  775 RMS= 0.96693E-03 Markov E=    -406.6403341     t=   135637.3
Qu      34180 E=     -402.3540545718 steps=  490 RMS= 0.96259E-03 Markov E=    -406.6403341     t=   135638.7
Qu      34181 E=     -402.3541822271 steps=  729 RMS= 0.97698E-03 Markov E=    -406.6403341     t=   135641.2
Qu      34182 E=     -402.3540610848 steps=  517 RMS= 0.77480E-03 Markov E=    -406.6403341     t=   135642.9
Qu      34183 E=     -381.4819199124 steps=  793 RMS= 0.99160E-03 Markov E=    -406.6403341     t=   135645.5
Qu      34184 E=     -391.0004422625 steps=  466 RMS= 0.82563E-03 Markov E=    -406.6403341     t=   135646.9
Qu      34185 E=     -406.8832438842 steps=  380 RMS= 0.84715E-03 Markov E=    -406.6403341     t=   135647.9
Qu      34186 E=     -390.5823965193 steps=  618 RMS= 0.92144E-03 Markov E=    -406.8832439     t=   135649.9
Qu      34187 E=     -402.6136394552 steps=  542 RMS= 0.93125E-03 Markov E=    -406.8832439     t=   135651.6
Qu      34188 E=     -392.3110807315 steps=  590 RMS= 0.62004E-03 Markov E=    -406.8832439     t=   135653.5
Qu      34189 E=     -378.0752451944 steps=  638 RMS= 0.75546E-03 Markov E=    -406.8832439     t=   135655.6
Qu      34190 E=     -402.6136163641 steps=  812 RMS= 0.99245E-03 Markov E=    -406.8832439     t=   135658.5
Qu      34191 E=     -402.6135338863 steps=  679 RMS= 0.91805E-03 Markov E=    -406.8832439     t=   135660.9
Qu      34192 E=     -392.3932430899 steps=  513 RMS= 0.91395E-03 Markov E=    -406.8832439     t=   135662.4
Qu      34193 E=     -406.8832419560 steps=  349 RMS= 0.79663E-03 Markov E=    -406.8832439     t=   135663.3
Qu      34194 E=     -404.2368637576 steps=  642 RMS= 0.71277E-03 Markov E=    -406.8832420     t=   135665.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34195  did not converge
Qu      34195 E=     1860.0104713169 steps=  127 RMS=  20300.     Markov E=    -406.8832420     t=   135666.5
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      34196 E=     -406.8832468287 steps=  391 RMS= 0.77023E-03 Markov E=    -406.8832420     t=   135667.5
Qu      34197 E=     -406.2511840185 steps=  450 RMS= 0.94113E-03 Markov E=    -406.8832468     t=   135668.8
Qu      34198 E=     -386.0710547238 steps=  960 RMS= 0.93613E-03 Markov E=    -406.2511840     t=   135672.3
Qu      34199 E=     -397.1218178933 steps=  683 RMS= 0.98421E-03 Markov E=    -406.2511840     t=   135674.6
Qu      34200 E=     -385.8292950144 steps=  670 RMS= 0.70992E-03 Markov E=    -406.2511840     t=   135676.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      34201 E=     -401.8441239327 steps=  679 RMS= 0.95174E-03 Markov E=    -406.2511840     t=   135679.1
Qu      34202 E=     -401.8392296880 steps=  841 RMS= 0.87513E-03 Markov E=    -406.2511840     t=   135682.1
Qu      34203 E=     -401.8437804245 steps=  665 RMS= 0.71861E-03 Markov E=    -406.2511840     t=   135684.3
Qu      34204 E=     -397.6066490834 steps=  656 RMS= 0.57131E-03 Markov E=    -406.2511840     t=   135686.5
Qu      34205 E=     -406.2511231720 steps=  319 RMS= 0.95076E-03 Markov E=    -406.2511840     t=   135687.3
Qu      34206 E=     -406.5289506883 steps= 1143 RMS= 0.76327E-03 Markov E=    -406.2511232     t=   135691.7
Qu      34207 E=     -378.4792637510 steps=  625 RMS= 0.80671E-03 Markov E=    -406.5289507     t=   135693.7
Qu      34208 E=     -401.8438630488 steps=  617 RMS= 0.63540E-03 Markov E=    -406.5289507     t=   135695.8
Qu      34209 E=     -401.8438517691 steps=  665 RMS= 0.91914E-03 Markov E=    -406.5289507     t=   135698.0
Qu      34210 E=     -388.0945297726 steps=  739 RMS= 0.91368E-03 Markov E=    -406.5289507     t=   135700.6
Qu      34211 E=     -391.2723640182 steps=  689 RMS= 0.61754E-03 Markov E=    -406.5289507     t=   135702.9
Qu      34212 E=     -401.8438681324 steps=  630 RMS= 0.97151E-03 Markov E=    -406.5289507     t=   135705.0
Qu      34213 E=     -390.5171853852 steps=  555 RMS= 0.81811E-03 Markov E=    -406.5289507     t=   135706.8
Qu      34214 E=     -406.5289031464 steps=  520 RMS= 0.98583E-03 Markov E=    -406.5289507     t=   135708.4
Qu      34215 E=     -406.5289252815 steps=  463 RMS= 0.87549E-03 Markov E=    -406.5289031     t=   135709.7
Qu      34216 E=     -406.5289191395 steps=  383 RMS= 0.98348E-03 Markov E=    -406.5289253     t=   135710.8
Qu      34217 E=     -387.1288347640 steps=  876 RMS= 0.72215E-03 Markov E=    -406.5289191     t=   135713.9
Qu      34218 E=     -401.8438468898 steps=  632 RMS= 0.92303E-03 Markov E=    -406.5289191     t=   135716.0
Qu      34219 E=     -401.8437956607 steps=  562 RMS= 0.97763E-03 Markov E=    -406.5289191     t=   135717.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34220  did not converge
Qu      34220 E=   557870.1190421357 steps= 6793 RMS= 0.13398E-01 Markov E=    -406.5289191     t=   135748.8
Qu      34221 E=     -406.5288794867 steps=  286 RMS= 0.98107E-03 Markov E=    -406.5289191     t=   135749.5
Qu      34222 E=     -398.2428857631 steps=  619 RMS= 0.73861E-03 Markov E=    -406.5288795     t=   135751.5
Qu      34223 E=     -401.8438919017 steps=  585 RMS= 0.86004E-03 Markov E=    -406.5288795     t=   135753.4
Qu      34224 E=     -401.8438839278 steps=  526 RMS= 0.66400E-03 Markov E=    -406.5288795     t=   135755.1
Qu      34225 E=     3279.3353422611 steps=  810 RMS= 0.85012E-03 Markov E=    -406.5288795     t=   135758.0
Qu      34226 E=     -405.9157103504 steps=  352 RMS= 0.90122E-03 Markov E=    -406.5288795     t=   135758.9
Qu      34227 E=     -401.8438594835 steps=  568 RMS= 0.99690E-03 Markov E=    -406.5288795     t=   135760.7
Qu      34228 E=     -398.7650996154 steps=  465 RMS= 0.89449E-03 Markov E=    -406.5288795     t=   135762.1
WARNING - Quench   34229  did not converge
Qu      34229 E=   940723.9416829507 steps=10000 RMS=  2.9306     Markov E=    -406.5288795     t=   135807.1
Qu      34230 E=     -378.3772176108 steps=  913 RMS= 0.93675E-03 Markov E=    -406.5288795     t=   135810.4
Qu      34231 E=     -393.5202126262 steps=  784 RMS= 0.62403E-03 Markov E=    -406.5288795     t=   135813.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34232  did not converge
Qu      34232 E=     -389.8690566072 steps=  985 RMS= 0.59629     Markov E=    -406.5288795     t=   135816.8
Qu      34233 E=     -393.5202971689 steps=  684 RMS= 0.86438E-03 Markov E=    -406.5288795     t=   135819.2
Qu      34234 E=     -401.8438625880 steps=  562 RMS= 0.84290E-03 Markov E=    -406.5288795     t=   135820.9
Qu      34235 E=     -402.7686986877 steps=  602 RMS= 0.98232E-03 Markov E=    -406.5288795     t=   135822.9
Qu      34236 E=     -406.5289259073 steps=  477 RMS= 0.92374E-03 Markov E=    -406.5288795     t=   135824.4
Qu      34237 E=   147670.7044036340 steps= 7623 RMS= 0.82196E-03 Markov E=    -406.5289259     t=   135858.5
WARNING - Quench   34238  did not converge
Qu      34238 E=   414871.8685245574 steps=10000 RMS= 0.50969     Markov E=    -406.5289259     t=   135904.1
Qu      34239 E=   147672.9257130212 steps= 5786 RMS= 0.88805E-03 Markov E=    -406.5289259     t=   135929.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34240  did not converge
Qu      34240 E=   557869.1803851272 steps= 5360 RMS= 0.13360E-01 Markov E=    -406.5289259     t=   135953.4
Qu      34241 E=     -401.8436534523 steps=  705 RMS= 0.96040E-03 Markov E=    -406.5289259     t=   135955.8
Qu      34242 E=     -406.5288401230 steps=  353 RMS= 0.88985E-03 Markov E=    -406.5289259     t=   135956.8
Qu      34243 E=     -406.5288362000 steps=  311 RMS= 0.97288E-03 Markov E=    -406.5288401     t=   135957.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34244  did not converge
Qu      34244 E=   557869.1804159660 steps= 8204 RMS= 0.99365E-02 Markov E=    -406.5288362     t=   135994.7
Qu      34245 E=     -395.8490556580 steps=  626 RMS= 0.95723E-03 Markov E=    -406.5288362     t=   135996.7
Qu      34246 E=     -397.1218312094 steps=  776 RMS= 0.62789E-03 Markov E=    -406.5288362     t=   135999.5
Qu      34247 E=     -406.5289035383 steps=  549 RMS= 0.93080E-03 Markov E=    -406.5288362     t=   136001.2
Qu      34248 E=     -401.8438632727 steps=  639 RMS= 0.98278E-03 Markov E=    -406.5289035     t=   136003.3
Qu      34249 E=     -406.5289377897 steps=  595 RMS= 0.72824E-03 Markov E=    -406.5289035     t=   136005.3
Qu      34250 E=     -397.4751110131 steps=  733 RMS= 0.81697E-03 Markov E=    -406.5289378     t=   136007.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      34251 E=     -389.8008304444 steps=  389 RMS= 0.85528E-03 Markov E=    -406.5289378     t=   136008.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34252  did not converge
Qu      34252 E=   145924.1417163976 steps= 5661 RMS= 0.13862E-02 Markov E=    -406.5289378     t=   136032.9
Qu      34253 E=     -406.5289144060 steps=  369 RMS= 0.96870E-03 Markov E=    -406.5289378     t=   136033.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34254  did not converge
Qu      34254 E=   557894.2754891325 steps= 4281 RMS= 0.79370E-02 Markov E=    -406.5289144     t=   136053.1
Qu      34255 E=     -401.8438648958 steps=  705 RMS= 0.95490E-03 Markov E=    -406.5289144     t=   136055.5
Qu      34256 E=     -401.8438742098 steps=  457 RMS= 0.99254E-03 Markov E=    -406.5289144     t=   136056.9
Qu      34257 E=     -401.8438735394 steps=  651 RMS= 0.94930E-03 Markov E=    -406.5289144     t=   136059.1
Qu      34258 E=     -387.6218136532 steps=  786 RMS= 0.65478E-03 Markov E=    -406.5289144     t=   136061.9
Qu      34259 E=     -405.9904033272 steps=  523 RMS= 0.94621E-03 Markov E=    -406.5289144     t=   136063.5
Qu      34260 E=     -392.9776189532 steps=  657 RMS= 0.81715E-03 Markov E=    -405.9904033     t=   136065.7
Qu      34261 E=     -405.9903908897 steps=  585 RMS= 0.90354E-03 Markov E=    -405.9904033     t=   136067.6
Qu      34262 E=     -401.5811622156 steps=  637 RMS= 0.78631E-03 Markov E=    -405.9903909     t=   136069.8
Qu      34263 E=     -387.4139704235 steps=  611 RMS= 0.85742E-03 Markov E=    -405.9903909     t=   136071.8
Qu      34264 E=     -381.8586849084 steps=  528 RMS= 0.86139E-03 Markov E=    -405.9903909     t=   136073.4
Qu      34265 E=     -405.9904027800 steps=  453 RMS= 0.92148E-03 Markov E=    -405.9903909     t=   136074.7
Qu      34266 E=     -405.9903947017 steps=  369 RMS= 0.71774E-03 Markov E=    -405.9904028     t=   136075.7
Qu      34267 E=     -384.8392177219 steps=  776 RMS= 0.71706E-03 Markov E=    -405.9903947     t=   136078.4
Qu      34268 E=     -401.5891260554 steps=  714 RMS= 0.57598E-03 Markov E=    -405.9903947     t=   136080.8
newres> Moving current best minimum to position      4 in the AVOID list E=    -408.0182924    
newres> Energy has not improved since step    29267 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      34269 E=     -405.9904043119 steps=  400 RMS= 0.69239E-03 Markov E=    -405.9904182     t=   136084.6
Qu      34270 E=     -405.9904018946 steps=  406 RMS= 0.92553E-03 Markov E=    -405.9904043     t=   136085.8
Qu      34271 E=     -393.6176651118 steps=  693 RMS= 0.88703E-03 Markov E=    -405.9904019     t=   136088.1
Qu      34272 E=     -405.9904104970 steps=  454 RMS= 0.97959E-03 Markov E=    -405.9904019     t=   136089.5
Qu      34273 E=     -405.9904074035 steps=  381 RMS= 0.95796E-03 Markov E=    -405.9904105     t=   136090.5
Qu      34274 E=     3287.9105959148 steps= 1079 RMS= 0.95949E-03 Markov E=    -405.9904074     t=   136094.5
Qu      34275 E=     -401.5811480138 steps=  574 RMS= 0.99844E-03 Markov E=    -405.9904074     t=   136096.3
Qu      34276 E=     -405.9904153301 steps=  564 RMS= 0.71803E-03 Markov E=    -405.9904074     t=   136098.1
Qu      34277 E=     -401.5811420844 steps=  452 RMS= 0.99248E-03 Markov E=    -405.9904153     t=   136099.4
Qu      34278 E=     -386.9691644993 steps=  614 RMS= 0.98143E-03 Markov E=    -401.5811421     t=   136101.4
Qu      34279 E=   150985.1311620125 steps= 8361 RMS= 0.69974E-03 Markov E=    -401.5811421     t=   136138.0
Qu      34280 E=     -401.5811753569 steps=  484 RMS= 0.97636E-03 Markov E=    -401.5811421     t=   136139.5
Qu      34281 E=     -401.5838079900 steps=  703 RMS= 0.78119E-03 Markov E=    -401.5811754     t=   136141.9
Qu      34282 E=     -401.5811669107 steps=  422 RMS= 0.90085E-03 Markov E=    -401.5838080     t=   136143.1
Qu      34283 E=     -401.5810996190 steps=  456 RMS= 0.91161E-03 Markov E=    -401.5811669     t=   136144.4
Qu      34284 E=     -379.3894641444 steps=  889 RMS= 0.97912E-03 Markov E=    -401.5810996     t=   136147.6
Qu      34285 E=     -405.9904006904 steps=  418 RMS= 0.77972E-03 Markov E=    -401.5810996     t=   136148.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34286  did not converge
Qu      34286 E=   428866.2450344308 steps= 8932 RMS= 0.10908E-01 Markov E=    -405.9904007     t=   136189.5
Qu      34287 E=     -388.0141653910 steps=  576 RMS= 0.96459E-03 Markov E=    -405.9904007     t=   136191.3
Qu      34288 E=     -393.3267465538 steps=  685 RMS= 0.84439E-03 Markov E=    -405.9904007     t=   136193.6
Qu      34289 E=     -401.5811876125 steps=  461 RMS= 0.93476E-03 Markov E=    -405.9904007     t=   136195.0
Qu      34290 E=     -401.5816510846 steps=  631 RMS= 0.98278E-03 Markov E=    -405.9904007     t=   136197.1
Qu      34291 E=     -405.9904150337 steps=  376 RMS= 0.91063E-03 Markov E=    -405.9904007     t=   136198.1
Qu      34292 E=     -405.9904860518 steps=  490 RMS= 0.96639E-03 Markov E=    -405.9904150     t=   136199.5
Qu      34293 E=     -405.9904138725 steps=  403 RMS= 0.80329E-03 Markov E=    -405.9904861     t=   136200.6
Qu      34294 E=     -389.3377675718 steps=  399 RMS= 0.74225E-03 Markov E=    -405.9904139     t=   136201.7
Qu      34295 E=     -401.5816224632 steps=  653 RMS= 0.94709E-03 Markov E=    -405.9904139     t=   136203.9
Qu      34296 E=     -405.9903749742 steps=  362 RMS= 0.93223E-03 Markov E=    -405.9904139     t=   136204.8
Qu      34297 E=     -405.9904076493 steps=  437 RMS= 0.97171E-03 Markov E=    -405.9903750     t=   136206.1
Qu      34298 E=     -405.9903930248 steps=  353 RMS= 0.94094E-03 Markov E=    -405.9904076     t=   136207.0
Qu      34299 E=     -403.3995054173 steps=  826 RMS= 0.81332E-03 Markov E=    -405.9903930     t=   136209.9
Qu      34300 E=     -405.9904106396 steps=  505 RMS= 0.86029E-03 Markov E=    -405.9903930     t=   136211.5
Acceptance ratio for previous     50 steps=  0.5758  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      34301 E=     -405.9904033651 steps=  466 RMS= 0.99713E-03 Markov E=    -405.9904106     t=   136212.9
Qu      34302 E=     -401.5811614430 steps=  530 RMS= 0.87902E-03 Markov E=    -405.9904034     t=   136214.5
Qu      34303 E=     -401.5811570682 steps=  462 RMS= 0.92849E-03 Markov E=    -405.9904034     t=   136215.9
Qu      34304 E=     -405.9904072160 steps=  501 RMS= 0.79442E-03 Markov E=    -405.9904034     t=   136217.4
Qu      34305 E=     -401.5811748306 steps=  592 RMS= 0.89018E-03 Markov E=    -405.9904072     t=   136219.3
WARNING - Quench   34306  did not converge
Qu      34306 E=  1029131.8734571780 steps=10000 RMS=  2.6446     Markov E=    -405.9904072     t=   136264.2
Qu      34307 E=     -401.5811243012 steps=  714 RMS= 0.94230E-03 Markov E=    -405.9904072     t=   136266.6
Qu      34308 E=     -405.9903883637 steps=  447 RMS= 0.86528E-03 Markov E=    -405.9904072     t=   136267.9
Qu      34309 E=     -401.5811743929 steps=  506 RMS= 0.90079E-03 Markov E=    -405.9903884     t=   136269.4
Qu      34310 E=     -401.5811573780 steps=  422 RMS= 0.96447E-03 Markov E=    -405.9903884     t=   136270.6
Qu      34311 E=     -388.8045391447 steps=  720 RMS= 0.90821E-03 Markov E=    -405.9903884     t=   136273.1
Qu      34312 E=     -390.3346177924 steps=  370 RMS= 0.98974E-03 Markov E=    -405.9903884     t=   136274.1
Qu      34313 E=     -401.5811888912 steps=  505 RMS= 0.97347E-03 Markov E=    -405.9903884     t=   136275.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34314  did not converge
Qu      34314 E=  1466576.6046882600 steps= 8516 RMS= 0.15874E-01 Markov E=    -405.9903884     t=   136312.8
Qu      34315 E=     -392.0866821107 steps=  515 RMS= 0.86002E-03 Markov E=    -405.9903884     t=   136314.4
Qu      34316 E=     -390.6792305477 steps=  922 RMS= 0.92203E-03 Markov E=    -405.9903884     t=   136317.7
Qu      34317 E=     -402.1894377884 steps=  377 RMS= 0.95331E-03 Markov E=    -405.9903884     t=   136318.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34318  did not converge
Qu      34318 E=   428881.7697101536 steps= 6429 RMS= 0.15980E-02 Markov E=    -405.9903884     t=   136347.5
Qu      34319 E=     -401.5811613154 steps=  491 RMS= 0.82346E-03 Markov E=    -405.9903884     t=   136349.0
Qu      34320 E=     -405.9903954913 steps=  374 RMS= 0.92465E-03 Markov E=    -405.9903884     t=   136350.0
Qu      34321 E=     -405.9903777921 steps=  323 RMS= 0.99022E-03 Markov E=    -405.9903955     t=   136350.9
Qu      34322 E=     3278.7752994030 steps=  797 RMS= 0.39981E-03 Markov E=    -405.9903778     t=   136353.7
Qu      34323 E=     -388.4466273090 steps= 1102 RMS= 0.92762E-03 Markov E=    -405.9903778     t=   136357.8
Qu      34324 E=     -405.9903776765 steps=  306 RMS= 0.98960E-03 Markov E=    -405.9903778     t=   136358.6
Qu      34325 E=     -405.9904151320 steps=  566 RMS= 0.94572E-03 Markov E=    -405.9903777     t=   136360.4
Qu      34326 E=     -405.8872228964 steps=  395 RMS= 0.84810E-03 Markov E=    -405.9904151     t=   136361.5
Qu      34327 E=     -387.4253393929 steps=  687 RMS= 0.96425E-03 Markov E=    -405.8872229     t=   136363.8
Qu      34328 E=     -400.5250333575 steps=  499 RMS= 0.87647E-03 Markov E=    -405.8872229     t=   136365.3
Qu      34329 E=     -395.6912924175 steps=  498 RMS= 0.80151E-03 Markov E=    -405.8872229     t=   136366.8
Qu      34330 E=     -401.5811893248 steps=  439 RMS= 0.91779E-03 Markov E=    -405.8872229     t=   136368.1
Qu      34331 E=     -405.8872239022 steps=  364 RMS= 0.89198E-03 Markov E=    -405.8872229     t=   136369.0
Qu      34332 E=     -388.4466268811 steps= 1105 RMS= 0.92021E-03 Markov E=    -405.8872239     t=   136373.3
Qu      34333 E=     -401.5811790036 steps=  468 RMS= 0.97324E-03 Markov E=    -405.8872239     t=   136374.6
Qu      34334 E=     -401.5811619570 steps=  590 RMS= 0.99847E-03 Markov E=    -405.8872239     t=   136376.6
Qu      34335 E=     -405.9904021239 steps=  441 RMS= 0.89678E-03 Markov E=    -405.8872239     t=   136377.9
Qu      34336 E=     -401.5811552309 steps=  600 RMS= 0.93744E-03 Markov E=    -405.9904021     t=   136379.8
WARNING - Quench   34337  did not converge
Qu      34337 E=  1771767.4639203230 steps=10000 RMS=  2.4876     Markov E=    -405.9904021     t=   136425.0
Qu      34338 E=     -381.0733060609 steps=  688 RMS= 0.93947E-03 Markov E=    -405.9904021     t=   136427.3
Qu      34339 E=     -401.5811737998 steps=  447 RMS= 0.69550E-03 Markov E=    -405.9904021     t=   136428.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34340  did not converge
Qu      34340 E=   557879.8017211341 steps= 7479 RMS= 0.39477E-02 Markov E=    -405.9904021     t=   136462.1
Qu      34341 E=     -393.0383373109 steps=  579 RMS= 0.73115E-03 Markov E=    -405.9904021     t=   136464.0
Qu      34342 E=     -390.3346883131 steps=  468 RMS= 0.93384E-03 Markov E=    -405.9904021     t=   136465.3
Qu      34343 E=     -405.9904172996 steps=  458 RMS= 0.79296E-03 Markov E=    -405.9904021     t=   136466.7
Qu      34344 E=     -405.9903943551 steps=  599 RMS= 0.99503E-03 Markov E=    -405.9904173     t=   136468.6
Qu      34345 E=     -405.9903898822 steps=  452 RMS= 0.89049E-03 Markov E=    -405.9903944     t=   136469.9
Qu      34346 E=     6354.2520038519 steps= 1040 RMS= 0.94844E-03 Markov E=    -405.9903899     t=   136473.7
Qu      34347 E=     -384.9243672534 steps=  750 RMS= 0.73969E-03 Markov E=    -405.9903899     t=   136476.1
Qu      34348 E=     -401.5811954224 steps=  615 RMS= 0.80818E-03 Markov E=    -405.9903899     t=   136478.2
Qu      34349 E=     -405.9904072252 steps=  502 RMS= 0.92814E-03 Markov E=    -405.9903899     t=   136479.7
Qu      34350 E=     -393.0383644683 steps=  520 RMS= 0.76861E-03 Markov E=    -405.9904072     t=   136481.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      34351 E=     -387.2389964354 steps=  531 RMS= 0.75823E-03 Markov E=    -405.9904072     t=   136483.0
Qu      34352 E=     -397.8677274106 steps=  522 RMS= 0.98840E-03 Markov E=    -405.9904072     t=   136484.6
Qu      34353 E=     -392.7039314433 steps=  642 RMS= 0.94552E-03 Markov E=    -405.9904072     t=   136486.7
Qu      34354 E=     -395.7423469334 steps=  850 RMS= 0.96741E-03 Markov E=    -405.9904072     t=   136489.6
Qu      34355 E=     -405.9904123548 steps=  431 RMS= 0.97788E-03 Markov E=    -405.9904072     t=   136490.8
Qu      34356 E=     -401.5811898942 steps=  504 RMS= 0.64680E-03 Markov E=    -405.9904124     t=   136492.4
Qu      34357 E=     -401.5816502519 steps=  572 RMS= 0.87622E-03 Markov E=    -405.9904124     t=   136494.2
Qu      34358 E=     -401.5811762702 steps=  688 RMS= 0.57497E-03 Markov E=    -405.9904124     t=   136496.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34359  did not converge
Qu      34359 E=   563068.8519133907 steps= 5886 RMS= 0.49089E-02 Markov E=    -405.9904124     t=   136522.6
Qu      34360 E=     -401.5816685076 steps=  688 RMS= 0.65568E-03 Markov E=    -405.9904124     t=   136524.9
Qu      34361 E=     -401.5373549082 steps=  411 RMS= 0.95973E-03 Markov E=    -405.9904124     t=   136526.1
Qu      34362 E=     -394.1514050219 steps=  411 RMS= 0.93174E-03 Markov E=    -405.9904124     t=   136527.2
Qu      34363 E=     -405.9157488361 steps=  417 RMS= 0.96968E-03 Markov E=    -405.9904124     t=   136528.4
Qu      34364 E=     -401.8437621915 steps=  726 RMS= 0.88631E-03 Markov E=    -405.9157488     t=   136530.9
Qu      34365 E=     -383.6257242087 steps=  536 RMS= 0.74039E-03 Markov E=    -405.9157488     t=   136532.5
Qu      34366 E=     -405.9157410249 steps=  272 RMS= 0.86432E-03 Markov E=    -405.9157488     t=   136533.2
Qu      34367 E=     -388.0946082948 steps=  662 RMS= 0.95252E-03 Markov E=    -405.9157410     t=   136535.4
Qu      34368 E=     -405.9157748887 steps=  503 RMS= 0.81208E-03 Markov E=    -405.9157410     t=   136536.9
Qu      34369 E=     -406.2511799804 steps=  373 RMS= 0.79621E-03 Markov E=    -405.9157749     t=   136537.9
Qu      34370 E=     -406.5289245972 steps=  419 RMS= 0.90431E-03 Markov E=    -406.2511800     t=   136539.1
Qu      34371 E=     -406.5289069979 steps=  345 RMS= 0.99352E-03 Markov E=    -406.5289246     t=   136540.0
Qu      34372 E=     -383.5979942257 steps=  633 RMS= 0.99509E-03 Markov E=    -406.5289070     t=   136542.1
Qu      34373 E=     -401.8438743159 steps=  566 RMS= 0.76870E-03 Markov E=    -406.5289070     t=   136543.9
Qu      34374 E=     -394.4232921322 steps=  483 RMS= 0.95796E-03 Markov E=    -406.5289070     t=   136545.3
Qu      34375 E=     -399.4427413648 steps=  894 RMS= 0.82805E-03 Markov E=    -406.5289070     t=   136548.6
Qu      34376 E=     -401.8438564141 steps=  595 RMS= 0.91876E-03 Markov E=    -406.5289070     t=   136550.5
Qu      34377 E=     -401.8438787574 steps=  918 RMS= 0.85690E-03 Markov E=    -406.5289070     t=   136553.9
Qu      34378 E=     -390.3943219395 steps=  442 RMS= 0.94624E-03 Markov E=    -406.5289070     t=   136555.2
Qu      34379 E=     -401.8438715260 steps=  717 RMS= 0.75663E-03 Markov E=    -406.5289070     t=   136557.7
Qu      34380 E=     -401.6603717965 steps=  853 RMS= 0.98049E-03 Markov E=    -406.5289070     t=   136560.6
Qu      34381 E=     -386.3646182129 steps=  791 RMS= 0.91884E-03 Markov E=    -406.5289070     t=   136563.4
Qu      34382 E=     -402.0061336910 steps=  834 RMS= 0.98429E-03 Markov E=    -406.5289070     t=   136566.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34383  did not converge
Qu      34383 E=  1068812.6855191790 steps= 5126 RMS= 0.37587E-01 Markov E=    -406.5289070     t=   136589.0
Qu      34384 E=     -401.8438709588 steps=  675 RMS= 0.81450E-03 Markov E=    -406.5289070     t=   136591.3
Qu      34385 E=     -401.8438144650 steps=  742 RMS= 0.82533E-03 Markov E=    -406.5289070     t=   136593.9
Qu      34386 E=     -401.8438440990 steps=  447 RMS= 0.87856E-03 Markov E=    -406.5289070     t=   136595.2
Qu      34387 E=     -401.8438593386 steps=  428 RMS= 0.90451E-03 Markov E=    -406.5289070     t=   136596.4
Qu      34388 E=     -406.5288652757 steps=  288 RMS= 0.95867E-03 Markov E=    -406.5289070     t=   136597.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34389  did not converge
Qu      34389 E=   557869.1804409908 steps= 4388 RMS= 0.13806E-01 Markov E=    -406.5288653     t=   136616.6
Qu      34390 E=     -398.2422994215 steps=  456 RMS= 0.83916E-03 Markov E=    -406.5288653     t=   136617.9
Qu      34391 E=     -406.5289094299 steps=  407 RMS= 0.99272E-03 Markov E=    -406.5288653     t=   136619.1
Qu      34392 E=     -405.9904162416 steps=  411 RMS= 0.92056E-03 Markov E=    -406.5289094     t=   136620.2
WARNING - Quench   34393  did not converge
Qu      34393 E=   940723.3354858398 steps=10000 RMS=  1.3881     Markov E=    -405.9904162     t=   136665.3
Qu      34394 E=     -389.2971097599 steps=  492 RMS= 0.81027E-03 Markov E=    -405.9904162     t=   136666.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34395  did not converge
Qu      34395 E=   557869.1807147097 steps= 5205 RMS= 0.38474E-02 Markov E=    -405.9904162     t=   136690.2
Qu      34396 E=     -403.3994978378 steps=  601 RMS= 0.93764E-03 Markov E=    -405.9904162     t=   136692.2
Qu      34397 E=     -405.9903846424 steps=  322 RMS= 0.82757E-03 Markov E=    -405.9904162     t=   136693.0
Qu      34398 E=     -391.2489510029 steps=  893 RMS= 0.88118E-03 Markov E=    -405.9903846     t=   136696.2
Qu      34399 E=     -403.3995036773 steps=  704 RMS= 0.94378E-03 Markov E=    -405.9903846     t=   136698.6
Qu      34400 E=     -403.8003474405 steps=  499 RMS= 0.91170E-03 Markov E=    -403.3995037     t=   136700.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      34401 E=     -403.8003489689 steps=  444 RMS= 0.70693E-03 Markov E=    -403.8003474     t=   136701.5
Qu      34402 E=     -397.4434025646 steps=  742 RMS= 0.84756E-03 Markov E=    -403.8003490     t=   136704.0
Qu      34403 E=     -397.1218273512 steps=  677 RMS= 0.95871E-03 Markov E=    -403.8003490     t=   136706.4
Qu      34404 E=     -403.8003191784 steps=  445 RMS= 0.95635E-03 Markov E=    -403.8003490     t=   136707.6
Qu      34405 E=     -397.4433600758 steps=  731 RMS= 0.86506E-03 Markov E=    -403.8003192     t=   136710.2
Qu      34406 E=     -394.0774132612 steps=  588 RMS= 0.80717E-03 Markov E=    -403.8003192     t=   136712.1
Qu      34407 E=     -397.4433984209 steps=  544 RMS= 0.97146E-03 Markov E=    -403.8003192     t=   136713.8
Qu      34408 E=     -403.8003425317 steps=  520 RMS= 0.91407E-03 Markov E=    -403.8003192     t=   136715.4
Qu      34409 E=     -392.5559330863 steps=  525 RMS= 0.97807E-03 Markov E=    -403.8003425     t=   136717.1
Qu      34410 E=     -397.4433294346 steps=  645 RMS= 0.95044E-03 Markov E=    -403.8003425     t=   136719.2
Qu      34411 E=     -403.8002478846 steps=  304 RMS= 0.91335E-03 Markov E=    -403.8003425     t=   136720.0
Qu      34412 E=     -397.4433810546 steps=  461 RMS= 0.72130E-03 Markov E=    -403.8002479     t=   136721.3
Qu      34413 E=     -400.7977875050 steps=  370 RMS= 0.99314E-03 Markov E=    -397.4433811     t=   136722.3
Qu      34414 E=     3273.3795385576 steps=  683 RMS= 0.91159E-03 Markov E=    -400.7977875     t=   136724.6
Qu      34415 E=     -400.7978132332 steps=  493 RMS= 0.96042E-03 Markov E=    -400.7977875     t=   136726.1
Qu      34416 E=     -400.7977964602 steps=  382 RMS= 0.99012E-03 Markov E=    -400.7978132     t=   136727.1
Qu      34417 E=     -394.6862378742 steps=  420 RMS= 0.75594E-03 Markov E=    -400.7977965     t=   136728.3
Qu      34418 E=     -394.7916856940 steps=  753 RMS= 0.74550E-03 Markov E=    -400.7977965     t=   136730.9
Qu      34419 E=     -395.1883492887 steps=  714 RMS= 0.96830E-03 Markov E=    -400.7977965     t=   136733.4
Qu      34420 E=     -394.6926848859 steps=  669 RMS= 0.88860E-03 Markov E=    -400.7977965     t=   136735.6
Qu      34421 E=     -394.0792542365 steps=  543 RMS= 0.94459E-03 Markov E=    -400.7977965     t=   136737.3
Qu      34422 E=     -375.9391919187 steps=  771 RMS= 0.95048E-03 Markov E=    -400.7977965     t=   136740.0
Qu      34423 E=     -389.3663272537 steps=  514 RMS= 0.90615E-03 Markov E=    -400.7977965     t=   136741.5
Qu      34424 E=     -400.7978053214 steps=  334 RMS= 0.99629E-03 Markov E=    -400.7977965     t=   136742.4
Qu      34425 E=     -394.6862739139 steps=  581 RMS= 0.85127E-03 Markov E=    -400.7978053     t=   136744.3
Qu      34426 E=     -400.7978090308 steps=  383 RMS= 0.89958E-03 Markov E=    -400.7978053     t=   136745.3
Qu      34427 E=     -392.6530635159 steps=  518 RMS= 0.92911E-03 Markov E=    -400.7978090     t=   136746.9
Qu      34428 E=     -394.7549377488 steps=  585 RMS= 0.89015E-03 Markov E=    -400.7978090     t=   136748.8
Qu      34429 E=     -394.6862378969 steps=  485 RMS= 0.94124E-03 Markov E=    -400.7978090     t=   136750.2
Qu      34430 E=     -394.6862298005 steps=  408 RMS= 0.98234E-03 Markov E=    -400.7978090     t=   136751.3
Qu      34431 E=     -400.7978075948 steps=  347 RMS= 0.97766E-03 Markov E=    -400.7978090     t=   136752.2
Qu      34432 E=     -400.7977985356 steps=  317 RMS= 0.98778E-03 Markov E=    -400.7978076     t=   136753.0
Qu      34433 E=     2088.1404063897 steps=  432 RMS= 0.87611E-03 Markov E=    -400.7977985     t=   136754.2
Qu      34434 E=     -400.7978121871 steps=  366 RMS= 0.71451E-03 Markov E=    -400.7977985     t=   136755.2
Qu      34435 E=     -400.7978076570 steps=  344 RMS= 0.83926E-03 Markov E=    -400.7978122     t=   136756.1
Qu      34436 E=     -394.5553416443 steps=  562 RMS= 0.82596E-03 Markov E=    -400.7978077     t=   136757.9
Qu      34437 E=     -400.7978040917 steps=  345 RMS= 0.94309E-03 Markov E=    -400.7978077     t=   136758.8
Qu      34438 E=     -386.2611434764 steps=  567 RMS= 0.96763E-03 Markov E=    -400.7978041     t=   136760.6
Qu      34439 E=     -397.4433498552 steps=  559 RMS= 0.98458E-03 Markov E=    -400.7978041     t=   136762.4
Qu      34440 E=     -394.7549584319 steps=  422 RMS= 0.73152E-03 Markov E=    -400.7978041     t=   136763.6
Qu      34441 E=     -400.7977792705 steps=  317 RMS= 0.87014E-03 Markov E=    -400.7978041     t=   136764.4
Qu      34442 E=     -400.7978102320 steps=  349 RMS= 0.87373E-03 Markov E=    -400.7977793     t=   136765.3
Qu      34443 E=     -395.1415863901 steps=  475 RMS= 0.92318E-03 Markov E=    -400.7978102     t=   136766.7
Qu      34444 E=     -394.7549588141 steps=  489 RMS= 0.91798E-03 Markov E=    -400.7978102     t=   136768.2
Qu      34445 E=     -394.7549186255 steps=  683 RMS= 0.91748E-03 Markov E=    -394.7549588     t=   136770.5
Qu      34446 E=     -394.7549678710 steps=  573 RMS= 0.95336E-03 Markov E=    -394.7549186     t=   136772.3
Qu      34447 E=     -394.7549605447 steps=  736 RMS= 0.79249E-03 Markov E=    -394.7549679     t=   136774.9
Qu      34448 E=     -394.7549729365 steps=  612 RMS= 0.81031E-03 Markov E=    -394.7549605     t=   136777.0
Qu      34449 E=     -399.8524195553 steps=  465 RMS= 0.96407E-03 Markov E=    -394.7549729     t=   136778.3
Qu      34450 E=     -396.0121171986 steps=  404 RMS= 0.91502E-03 Markov E=    -399.8524196     t=   136779.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      34451 E=     -395.9042902195 steps=  426 RMS= 0.57726E-03 Markov E=    -399.8524196     t=   136780.6
Qu      34452 E=     -401.5790759341 steps=  493 RMS= 0.76436E-03 Markov E=    -399.8524196     t=   136782.1
Qu      34453 E=     -395.8766358989 steps=  719 RMS= 0.85908E-03 Markov E=    -401.5790759     t=   136784.6
Qu      34454 E=     -390.5725737788 steps=  482 RMS= 0.90889E-03 Markov E=    -401.5790759     t=   136786.0
Qu      34455 E=     -401.5790818734 steps=  470 RMS= 0.85122E-03 Markov E=    -401.5790759     t=   136787.4
Qu      34456 E=     -401.5790701966 steps=  454 RMS= 0.93087E-03 Markov E=    -401.5790819     t=   136788.7
Qu      34457 E=     -395.3758921814 steps=  573 RMS= 0.91667E-03 Markov E=    -401.5790702     t=   136790.5
Qu      34458 E=     -384.3866464843 steps=  842 RMS= 0.97770E-03 Markov E=    -401.5790702     t=   136793.5
Qu      34459 E=     -401.5789766467 steps=  581 RMS= 0.95555E-03 Markov E=    -401.5790702     t=   136795.4
Qu      34460 E=     -397.4434017369 steps=  539 RMS= 0.77498E-03 Markov E=    -401.5789766     t=   136797.1
Qu      34461 E=     -401.5790430452 steps=  405 RMS= 0.89437E-03 Markov E=    -401.5789766     t=   136798.2
Qu      34462 E=     -397.4433975223 steps=  634 RMS= 0.86192E-03 Markov E=    -401.5790430     t=   136800.3
Qu      34463 E=     -395.8766624847 steps=  450 RMS= 0.93856E-03 Markov E=    -401.5790430     t=   136801.6
Qu      34464 E=     -395.8766563624 steps=  574 RMS= 0.93655E-03 Markov E=    -401.5790430     t=   136803.5
Qu      34465 E=     -401.5790777063 steps=  464 RMS= 0.78597E-03 Markov E=    -401.5790430     t=   136804.8
Qu      34466 E=     -395.8766605389 steps=  478 RMS= 0.91364E-03 Markov E=    -401.5790777     t=   136806.2
Qu      34467 E=     -398.7381051972 steps=  423 RMS= 0.75908E-03 Markov E=    -401.5790777     t=   136807.4
Qu      34468 E=     -395.8763178004 steps=  700 RMS= 0.97114E-03 Markov E=    -401.5790777     t=   136809.8
Qu      34469 E=     -387.9802243111 steps= 1154 RMS= 0.92734E-03 Markov E=    -401.5790777     t=   136814.1
Qu      34470 E=     -395.9408472412 steps=  515 RMS= 0.98579E-03 Markov E=    -401.5790777     t=   136815.7
Qu      34471 E=     -401.5788559681 steps=  347 RMS= 0.96194E-03 Markov E=    -401.5790777     t=   136816.6
Qu      34472 E=     -395.9408254570 steps=  459 RMS= 0.89438E-03 Markov E=    -401.5788560     t=   136817.9
Qu      34473 E=     -401.5790549309 steps=  463 RMS= 0.97326E-03 Markov E=    -401.5788560     t=   136819.3
Qu      34474 E=     -401.5790232270 steps=  389 RMS= 0.99830E-03 Markov E=    -401.5790549     t=   136820.3
Qu      34475 E=     -395.8766557893 steps=  489 RMS= 0.91593E-03 Markov E=    -401.5790232     t=   136821.8
Qu      34476 E=     -401.5825509230 steps=  863 RMS= 0.81438E-03 Markov E=    -401.5790232     t=   136824.8
Qu      34477 E=     -401.5790447910 steps=  675 RMS= 0.92013E-03 Markov E=    -401.5825509     t=   136827.1
Qu      34478 E=     -395.9408445845 steps=  632 RMS= 0.77226E-03 Markov E=    -401.5790448     t=   136829.2
Qu      34479 E=     -401.5790490950 steps=  378 RMS= 0.81168E-03 Markov E=    -401.5790448     t=   136830.2
Qu      34480 E=     -395.8766773374 steps=  539 RMS= 0.89996E-03 Markov E=    -401.5790491     t=   136831.9
Qu      34481 E=     -401.5790898912 steps=  693 RMS= 0.97351E-03 Markov E=    -401.5790491     t=   136834.3
Qu      34482 E=     2102.9668232266 steps=  759 RMS= 0.68656E-03 Markov E=    -401.5790899     t=   136836.9
Qu      34483 E=     -395.9413114729 steps=  797 RMS= 0.93380E-03 Markov E=    -401.5790899     t=   136839.7
Qu      34484 E=     -385.1736953846 steps=  710 RMS= 0.82335E-03 Markov E=    -401.5790899     t=   136842.0
Qu      34485 E=     -400.5132861696 steps=  434 RMS= 0.93093E-03 Markov E=    -401.5790899     t=   136843.3
Qu      34486 E=     -393.2927300640 steps=  479 RMS= 0.79841E-03 Markov E=    -400.5132862     t=   136844.7
Qu      34487 E=     -400.5132407410 steps=  332 RMS= 0.96975E-03 Markov E=    -400.5132862     t=   136845.5
Qu      34488 E=     -400.5132952496 steps=  455 RMS= 0.67703E-03 Markov E=    -400.5132407     t=   136846.9
Qu      34489 E=     -394.0106229827 steps=  508 RMS= 0.86169E-03 Markov E=    -400.5132952     t=   136848.4
Qu      34490 E=   160036.0871011553 steps= 5691 RMS= 0.77868E-03 Markov E=    -400.5132952     t=   136873.7
Qu      34491 E=     -395.3517620230 steps=  838 RMS= 0.97938E-03 Markov E=    -400.5132952     t=   136877.0
Qu      34492 E=     -400.5132346340 steps=  365 RMS= 0.90395E-03 Markov E=    -400.5132952     t=   136878.1
Qu      34493 E=     -375.5961531968 steps=  474 RMS= 0.89122E-03 Markov E=    -400.5132346     t=   136879.7
Qu      34494 E=     -398.5956749077 steps=  539 RMS= 0.93654E-03 Markov E=    -400.5132346     t=   136881.7
Qu      34495 E=     -394.8731476017 steps=  569 RMS= 0.96016E-03 Markov E=    -400.5132346     t=   136883.9
Qu      34496 E=     -393.5160148001 steps=  453 RMS= 0.81541E-03 Markov E=    -400.5132346     t=   136885.4
Qu      34497 E=     -394.8732462131 steps=  414 RMS= 0.92739E-03 Markov E=    -400.5132346     t=   136886.7
Qu      34498 E=     -400.5132981690 steps=  569 RMS= 0.62012E-03 Markov E=    -400.5132346     t=   136888.9
Qu      34499 E=     -393.2926218654 steps=  612 RMS= 0.91553E-03 Markov E=    -400.5132982     t=   136891.3
WARNING - Quench   34500  did not converge
Qu      34500 E=  1971342.7557127990 steps=10000 RMS= 0.26639     Markov E=    -400.5132982     t=   136946.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      34501 E=     -393.2927217058 steps=  423 RMS= 0.99875E-03 Markov E=    -400.5132982     t=   136947.4
Qu      34502 E=     -400.5192193190 steps=  873 RMS= 0.86883E-03 Markov E=    -400.5132982     t=   136950.6
Qu      34503 E=     -393.5159754117 steps=  357 RMS= 0.99852E-03 Markov E=    -400.5192193     t=   136951.5
Qu      34504 E=     -386.0976919684 steps=  559 RMS= 0.98872E-03 Markov E=    -400.5192193     t=   136953.2
Qu      34505 E=     -394.8731948370 steps=  570 RMS= 0.60519E-03 Markov E=    -400.5192193     t=   136955.1
Qu      34506 E=     -400.5132959880 steps=  469 RMS= 0.86755E-03 Markov E=    -400.5192193     t=   136956.4
Qu      34507 E=     -400.5132769110 steps=  409 RMS= 0.99942E-03 Markov E=    -400.5132960     t=   136957.5
Qu      34508 E=     -382.9583657648 steps=  771 RMS= 0.68967E-03 Markov E=    -400.5132769     t=   136960.2
Qu      34509 E=     -389.9844668958 steps=  682 RMS= 0.85523E-03 Markov E=    -400.5132769     t=   136962.5
Qu      34510 E=     -400.5132945092 steps=  395 RMS= 0.81810E-03 Markov E=    -400.5132769     t=   136963.6
Qu      34511 E=     -394.8732716705 steps=  394 RMS= 0.96429E-03 Markov E=    -400.5132945     t=   136964.7
Qu      34512 E=     -400.5132880178 steps=  367 RMS= 0.80674E-03 Markov E=    -400.5132945     t=   136965.6
Qu      34513 E=     -384.2131635644 steps=  698 RMS= 0.70344E-03 Markov E=    -400.5132880     t=   136968.0
Qu      34514 E=     -394.8731119015 steps=  443 RMS= 0.99866E-03 Markov E=    -400.5132880     t=   136969.2
Qu      34515 E=     -400.5132724595 steps=  699 RMS= 0.91780E-03 Markov E=    -400.5132880     t=   136971.6
Qu      34516 E=     -391.3048474761 steps=  730 RMS= 0.98306E-03 Markov E=    -400.5132725     t=   136974.1
Qu      34517 E=     -388.1346530264 steps=  379 RMS= 0.89004E-03 Markov E=    -400.5132725     t=   136975.1
Qu      34518 E=     -394.8732214591 steps=  434 RMS= 0.93486E-03 Markov E=    -400.5132725     t=   136976.4
Qu      34519 E=     -376.5429068856 steps=  792 RMS= 0.73604E-03 Markov E=    -400.5132725     t=   136979.2
Qu      34520 E=     -389.3871717221 steps=  846 RMS= 0.78949E-03 Markov E=    -400.5132725     t=   136982.2
Qu      34521 E=     -394.8667723806 steps=  502 RMS= 0.95981E-03 Markov E=    -400.5132725     t=   136983.7
Qu      34522 E=     -400.5132827322 steps=  399 RMS= 0.97071E-03 Markov E=    -400.5132725     t=   136984.8
Qu      34523 E=     -389.8234965461 steps=  468 RMS= 0.82410E-03 Markov E=    -400.5132827     t=   136986.2
Qu      34524 E=     -394.8732763896 steps=  391 RMS= 0.91210E-03 Markov E=    -400.5132827     t=   136987.3
Qu      34525 E=     -393.2927357062 steps=  432 RMS= 0.98548E-03 Markov E=    -400.5132827     t=   136988.5
Qu      34526 E=     -393.2926930713 steps=  346 RMS= 0.99259E-03 Markov E=    -400.5132827     t=   136989.4
Qu      34527 E=     -380.0261529381 steps=  777 RMS= 0.82764E-03 Markov E=    -400.5132827     t=   136992.1
Qu      34528 E=     -399.1074211840 steps=  487 RMS= 0.79237E-03 Markov E=    -400.5132827     t=   136993.6
Qu      34529 E=     -399.1166123949 steps=  483 RMS= 0.88894E-03 Markov E=    -399.1074212     t=   136994.9
Qu      34530 E=     -384.8573912278 steps=  704 RMS= 0.99902E-03 Markov E=    -399.1166124     t=   136997.3
Qu      34531 E=     -388.0946977969 steps=  710 RMS= 0.77681E-03 Markov E=    -399.1166124     t=   136999.7
Qu      34532 E=     -396.2974979183 steps=  861 RMS= 0.96590E-03 Markov E=    -399.1166124     t=   137002.8
Qu      34533 E=     -395.2643004861 steps=  761 RMS= 0.95209E-03 Markov E=    -399.1166124     t=   137005.5
Qu      34534 E=     1575.4654686948 steps=  820 RMS= 0.70330E-03 Markov E=    -399.1166124     t=   137008.4
Qu      34535 E=     -399.1073885594 steps=  422 RMS= 0.90728E-03 Markov E=    -399.1166124     t=   137009.6
Qu      34536 E=     -399.1077840052 steps=  748 RMS= 0.90877E-03 Markov E=    -399.1073886     t=   137012.1
Qu      34537 E=     -399.1074064483 steps=  405 RMS= 0.83050E-03 Markov E=    -399.1077840     t=   137013.2
Qu      34538 E=     2111.5215713016 steps=  686 RMS= 0.73994E-03 Markov E=    -399.1074064     t=   137015.6
Qu      34539 E=     -399.1073717793 steps=  419 RMS= 0.92573E-03 Markov E=    -399.1074064     t=   137016.7
Qu      34540 E=     -399.1074137907 steps=  389 RMS= 0.99333E-03 Markov E=    -399.1073718     t=   137017.8
Qu      34541 E=     -389.1802679713 steps=  771 RMS= 0.93220E-03 Markov E=    -399.1074138     t=   137020.5
Qu      34542 E=     -382.1659038544 steps=  583 RMS= 0.90767E-03 Markov E=    -399.1074138     t=   137022.4
Qu      34543 E=     -396.2974617257 steps=  615 RMS= 0.89143E-03 Markov E=    -399.1074138     t=   137024.4
Qu      34544 E=     -388.9064475275 steps=  686 RMS= 0.89030E-03 Markov E=    -399.1074138     t=   137026.7
Qu      34545 E=     -399.1073775372 steps=  633 RMS= 0.88001E-03 Markov E=    -399.1074138     t=   137028.8
Qu      34546 E=     -387.4140039649 steps=  525 RMS= 0.91823E-03 Markov E=    -399.1073775     t=   137030.4
Qu      34547 E=     -399.1074055495 steps=  371 RMS= 0.73685E-03 Markov E=    -399.1073775     t=   137031.4
Qu      34548 E=     -396.2974525419 steps=  633 RMS= 0.98447E-03 Markov E=    -399.1074055     t=   137033.5
Qu      34549 E=     -394.8648171525 steps=  783 RMS= 0.74747E-03 Markov E=    -396.2974525     t=   137036.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34550  did not converge
Qu      34550 E=   390547.6907535147 steps= 7814 RMS= 0.47077E-02 Markov E=    -396.2974525     t=   137071.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      34551 E=     -391.6832796114 steps=  695 RMS= 0.86933E-03 Markov E=    -396.2974525     t=   137073.4
Qu      34552 E=     -397.1026258149 steps=  337 RMS= 0.85693E-03 Markov E=    -396.2974525     t=   137074.3
Qu      34553 E=     -388.2006020398 steps=  770 RMS= 0.96056E-03 Markov E=    -397.1026258     t=   137077.0
Qu      34554 E=     -392.7553148278 steps=  597 RMS= 0.94242E-03 Markov E=    -397.1026258     t=   137078.9
Qu      34555 E=     -393.9465346169 steps=  787 RMS= 0.42366E-03 Markov E=    -392.7553148     t=   137081.7
Qu      34556 E=     -393.8788526867 steps=  731 RMS= 0.99285E-03 Markov E=    -393.9465346     t=   137084.2
Qu      34557 E=     -393.9463918968 steps=  483 RMS= 0.92742E-03 Markov E=    -393.9465346     t=   137085.6
Qu      34558 E=   149980.2846837063 steps= 5004 RMS= 0.97866E-03 Markov E=    -393.9463919     t=   137107.5
Qu      34559 E=     -393.9513299491 steps=  711 RMS= 0.98515E-03 Markov E=    -393.9463919     t=   137109.9
Qu      34560 E=     -375.6493145497 steps=  549 RMS= 0.93307E-03 Markov E=    -393.9513299     t=   137111.6
Qu      34561 E=     -393.9464327978 steps=  438 RMS= 0.98551E-03 Markov E=    -393.9513299     t=   137112.8
Qu      34562 E=     -393.9464965596 steps=  480 RMS= 0.87806E-03 Markov E=    -393.9464328     t=   137114.2
Qu      34563 E=     -393.9464794661 steps=  393 RMS= 0.95491E-03 Markov E=    -393.9464966     t=   137115.3
Qu      34564 E=     -393.9464373421 steps=  596 RMS= 0.87997E-03 Markov E=    -393.9464795     t=   137117.2
Qu      34565 E=     -393.9465056458 steps=  628 RMS= 0.95191E-03 Markov E=    -393.9464373     t=   137119.3
Qu      34566 E=     -393.9464682306 steps=  498 RMS= 0.96702E-03 Markov E=    -393.9465056     t=   137120.8
Qu      34567 E=     -394.1411546391 steps=  665 RMS= 0.74842E-03 Markov E=    -393.9464682     t=   137123.0
Qu      34568 E=     -394.1372004404 steps=  734 RMS= 0.79225E-03 Markov E=    -394.1411546     t=   137125.5
Qu      34569 E=     2107.8868003636 steps= 1041 RMS= 0.96644E-03 Markov E=    -394.1372004     t=   137129.3
Qu      34570 E=     -394.1371365052 steps=  453 RMS= 0.90750E-03 Markov E=    -394.1372004     t=   137130.6
Qu      34571 E=     -394.6766701007 steps=  563 RMS= 0.95494E-03 Markov E=    -394.1371365     t=   137132.4
Qu      34572 E=     -387.6450320788 steps=  747 RMS= 0.99795E-03 Markov E=    -394.6766701     t=   137135.0
Qu      34573 E=     -394.6766855302 steps=  468 RMS= 0.96287E-03 Markov E=    -394.6766701     t=   137136.4
Qu      34574 E=     -394.6767181154 steps=  558 RMS= 0.89584E-03 Markov E=    -394.6766855     t=   137138.2
Qu      34575 E=     -394.6766326788 steps=  544 RMS= 0.93371E-03 Markov E=    -394.6767181     t=   137139.9
Qu      34576 E=     -394.1382676767 steps=  506 RMS= 0.87059E-03 Markov E=    -394.6766327     t=   137141.4
Qu      34577 E=     -394.1371787359 steps=  554 RMS= 0.92584E-03 Markov E=    -394.1382677     t=   137143.1
Qu      34578 E=     -394.1372045452 steps=  481 RMS= 0.78335E-03 Markov E=    -394.1371787     t=   137144.6
Qu      34579 E=     -394.6766795059 steps=  445 RMS= 0.99442E-03 Markov E=    -394.1372045     t=   137145.8
Qu      34580 E=     -390.9285339244 steps=  601 RMS= 0.91667E-03 Markov E=    -394.6766795     t=   137147.8
Qu      34581 E=     -394.6767083474 steps=  564 RMS= 0.79668E-03 Markov E=    -394.6766795     t=   137149.6
Qu      34582 E=     -394.6812119439 steps=  569 RMS= 0.95691E-03 Markov E=    -394.6767083     t=   137151.3
Qu      34583 E=     -393.9967718898 steps=  428 RMS= 0.83902E-03 Markov E=    -394.6812119     t=   137152.6
Qu      34584 E=     -387.4870834886 steps=  689 RMS= 0.92139E-03 Markov E=    -394.6812119     t=   137154.9
Qu      34585 E=     -394.6766878162 steps=  442 RMS= 0.96656E-03 Markov E=    -394.6812119     t=   137156.1
Qu      34586 E=     -394.6814593892 steps=  687 RMS= 0.92674E-03 Markov E=    -394.6766878     t=   137158.4
Qu      34587 E=     -394.6890016383 steps=  503 RMS= 0.89063E-03 Markov E=    -394.6814594     t=   137159.9
Qu      34588 E=     -394.6783242167 steps=  611 RMS= 0.92650E-03 Markov E=    -394.6890016     t=   137161.9
Qu      34589 E=     -394.6766694069 steps=  417 RMS= 0.94263E-03 Markov E=    -394.6783242     t=   137163.0
Qu      34590 E=     -394.6766449799 steps=  462 RMS= 0.79691E-03 Markov E=    -394.6766694     t=   137164.3
Qu      34591 E=     -394.6766728577 steps=  433 RMS= 0.79794E-03 Markov E=    -394.6766450     t=   137165.6
Qu      34592 E=     -394.6766911601 steps=  583 RMS= 0.79325E-03 Markov E=    -394.6766729     t=   137167.5
Qu      34593 E=     -394.6773588646 steps=  567 RMS= 0.77308E-03 Markov E=    -394.6766912     t=   137169.3
Qu      34594 E=     -394.6766960676 steps=  455 RMS= 0.70237E-03 Markov E=    -394.6773589     t=   137170.6
Qu      34595 E=     2973.5470948763 steps=  759 RMS= 0.91379E-03 Markov E=    -394.6766961     t=   137173.2
Qu      34596 E=     -390.9283976389 steps=  909 RMS= 0.84225E-03 Markov E=    -394.6766961     t=   137176.5
Qu      34597 E=     -393.1342367843 steps=  601 RMS= 0.98000E-03 Markov E=    -394.6766961     t=   137178.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34598  did not converge
Qu      34598 E=   406942.7636856597 steps= 7651 RMS= 0.29844E-02 Markov E=    -394.6766961     t=   137211.9
Qu      34599 E=     -394.6766997241 steps=  562 RMS= 0.70199E-03 Markov E=    -394.6766961     t=   137213.7
Qu      34600 E=     -394.6766703059 steps=  485 RMS= 0.82546E-03 Markov E=    -394.6766997     t=   137215.1
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34601  did not converge
Qu      34601 E=     -394.6768210121 steps=  996 RMS= 0.69784E-02 Markov E=    -394.6766703     t=   137218.9
Qu      34602 E=     -394.6766777462 steps=  421 RMS= 0.94938E-03 Markov E=    -394.6768210     t=   137220.1
Qu      34603 E=     -394.6766641714 steps=  462 RMS= 0.91598E-03 Markov E=    -394.6766777     t=   137221.5
Qu      34604 E=     -392.8395135506 steps=  651 RMS= 0.89025E-03 Markov E=    -394.6766642     t=   137223.6
Qu      34605 E=     -394.6766306026 steps=  445 RMS= 0.89228E-03 Markov E=    -394.6766642     t=   137224.9
Qu      34606 E=     -394.6766645161 steps=  445 RMS= 0.84120E-03 Markov E=    -394.6766306     t=   137226.2
Qu      34607 E=     -394.6767234526 steps=  521 RMS= 0.91688E-03 Markov E=    -394.6766645     t=   137227.8
Qu      34608 E=     -394.6954999863 steps=  586 RMS= 0.64611E-03 Markov E=    -394.6767235     t=   137229.7
Qu      34609 E=     -380.6947310528 steps=  865 RMS= 0.73880E-03 Markov E=    -394.6955000     t=   137232.8
Qu      34610 E=     -394.6764870172 steps=  523 RMS= 0.81789E-03 Markov E=    -394.6955000     t=   137234.4
Qu      34611 E=     -394.6766548511 steps=  639 RMS= 0.99854E-03 Markov E=    -394.6764870     t=   137236.5
Qu      34612 E=     -394.6766876833 steps=  460 RMS= 0.98426E-03 Markov E=    -394.6766549     t=   137237.9
Qu      34613 E=     -394.6766892032 steps=  483 RMS= 0.91635E-03 Markov E=    -394.6766877     t=   137239.3
Qu      34614 E=     -394.6767216851 steps=  610 RMS= 0.88363E-03 Markov E=    -394.6766892     t=   137241.3
Qu      34615 E=     -395.3283636418 steps=  509 RMS= 0.88903E-03 Markov E=    -394.6767217     t=   137242.9
Qu      34616 E=     -387.8680035946 steps=  667 RMS= 0.93330E-03 Markov E=    -395.3283636     t=   137245.1
Qu      34617 E=     -393.1231269858 steps=  748 RMS= 0.98416E-03 Markov E=    -395.3283636     t=   137247.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34618  did not converge
Qu      34618 E=   557878.5831878405 steps= 4383 RMS= 0.49557E-02 Markov E=    -395.3283636     t=   137267.2
Qu      34619 E=     -393.0398101637 steps=  524 RMS= 0.90469E-03 Markov E=    -395.3283636     t=   137268.9
Qu      34620 E=     -392.5295381317 steps=  697 RMS= 0.93938E-03 Markov E=    -393.0398102     t=   137271.2
Qu      34621 E=     -389.2318401559 steps=  770 RMS= 0.93866E-03 Markov E=    -392.5295381     t=   137273.9
Qu      34622 E=     -390.1752524195 steps=  707 RMS= 0.92521E-03 Markov E=    -392.5295381     t=   137276.4
Qu      34623 E=     -393.4319564545 steps=  848 RMS= 0.71658E-03 Markov E=    -392.5295381     t=   137279.3
WARNING - Quench   34624  did not converge
Qu      34624 E=  1734965.2395267030 steps=10000 RMS= 0.39003     Markov E=    -393.4319565     t=   137324.3
Qu      34625 E=     -388.7259697734 steps=  430 RMS= 0.97660E-03 Markov E=    -393.4319565     t=   137325.5
Qu      34626 E=     -395.1132002410 steps=  432 RMS= 0.78930E-03 Markov E=    -393.4319565     t=   137326.7
Qu      34627 E=     -393.7046770927 steps=  634 RMS= 0.81604E-03 Markov E=    -395.1132002     t=   137328.8
Qu      34628 E=     2097.2885726807 steps=  910 RMS= 0.99288E-03 Markov E=    -395.1132002     t=   137332.2
Qu      34629 E=     -393.7046948980 steps=  680 RMS= 0.93699E-03 Markov E=    -395.1132002     t=   137334.5
Qu      34630 E=     -394.5120939110 steps=  668 RMS= 0.97386E-03 Markov E=    -395.1132002     t=   137336.8
Qu      34631 E=     -388.2177526750 steps=  464 RMS= 0.96015E-03 Markov E=    -395.1132002     t=   137338.2
Qu      34632 E=     -395.1135421446 steps=  608 RMS= 0.77069E-03 Markov E=    -395.1132002     t=   137340.2
Qu      34633 E=     -393.7172403916 steps=  831 RMS= 0.85218E-03 Markov E=    -395.1135421     t=   137343.1
Qu      34634 E=     -394.8917475507 steps=  375 RMS= 0.88329E-03 Markov E=    -393.7172404     t=   137344.1
Qu      34635 E=     -393.4404281866 steps=  496 RMS= 0.93992E-03 Markov E=    -394.8917476     t=   137345.6
Qu      34636 E=     -384.9027428237 steps=  692 RMS= 0.92441E-03 Markov E=    -393.4404282     t=   137348.0
Qu      34637 E=     -393.2463142096 steps=  482 RMS= 0.89527E-03 Markov E=    -393.4404282     t=   137349.4
Qu      34638 E=     -393.1869648661 steps=  689 RMS= 0.86386E-03 Markov E=    -393.2463142     t=   137351.7
Qu      34639 E=     -391.1778428983 steps=  932 RMS= 0.85995E-03 Markov E=    -393.1869649     t=   137355.1
Qu      34640 E=     -391.2289767192 steps=  424 RMS= 0.97538E-03 Markov E=    -391.1778429     t=   137356.3
Qu      34641 E=     -383.5451968978 steps=  619 RMS= 0.94236E-03 Markov E=    -391.2289767     t=   137358.3
Qu      34642 E=     -391.2289929833 steps=  481 RMS= 0.97753E-03 Markov E=    -391.2289767     t=   137359.8
Qu      34643 E=     -392.1850058923 steps=  714 RMS= 0.81033E-03 Markov E=    -391.2289930     t=   137362.2
Qu      34644 E=     2979.4610315970 steps=  767 RMS= 0.71898E-03 Markov E=    -392.1850059     t=   137364.8
Qu      34645 E=     -392.1850384878 steps=  449 RMS= 0.86901E-03 Markov E=    -392.1850059     t=   137366.1
Qu      34646 E=     -396.7669026778 steps=  522 RMS= 0.67401E-03 Markov E=    -392.1850385     t=   137367.7
Qu      34647 E=     -396.7668958520 steps=  451 RMS= 0.87134E-03 Markov E=    -396.7669027     t=   137369.0
Qu      34648 E=     -396.7669013901 steps=  448 RMS= 0.84392E-03 Markov E=    -396.7668959     t=   137370.3
Qu      34649 E=     -396.7669083276 steps=  513 RMS= 0.54608E-03 Markov E=    -396.7669014     t=   137371.9
Qu      34650 E=     -396.7763183770 steps=  727 RMS= 0.96717E-03 Markov E=    -396.7669083     t=   137374.3
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      34651 E=     -396.7666904137 steps=  438 RMS= 0.91632E-03 Markov E=    -396.7763184     t=   137375.6
Qu      34652 E=     -396.7668500764 steps=  435 RMS= 0.79308E-03 Markov E=    -396.7666904     t=   137376.8
Qu      34653 E=     -396.7668836235 steps=  462 RMS= 0.95131E-03 Markov E=    -396.7668501     t=   137378.1
Qu      34654 E=     -395.4699195300 steps=  483 RMS= 0.99798E-03 Markov E=    -396.7668836     t=   137379.6
Qu      34655 E=     -387.7114276792 steps=  701 RMS= 0.91077E-03 Markov E=    -395.4699195     t=   137381.9
Qu      34656 E=     -396.3167536500 steps=  513 RMS= 0.98645E-03 Markov E=    -395.4699195     t=   137383.5
Qu      34657 E=   147612.1539390130 steps= 4540 RMS= 0.93526E-03 Markov E=    -396.3167536     t=   137403.4
Qu      34658 E=     -395.4698985058 steps=  734 RMS= 0.81132E-03 Markov E=    -396.3167536     t=   137406.0
Qu      34659 E=   147608.2408183949 steps= 4078 RMS= 0.73096E-03 Markov E=    -396.3167536     t=   137424.1
Qu      34660 E=     -391.5235739500 steps=  542 RMS= 0.79927E-03 Markov E=    -396.3167536     t=   137425.8
Qu      34661 E=     -391.3422582793 steps=  722 RMS= 0.93767E-03 Markov E=    -396.3167536     t=   137428.2
Qu      34662 E=     -396.3167422768 steps=  328 RMS= 0.99271E-03 Markov E=    -396.3167536     t=   137429.0
Qu      34663 E=     -399.6784772292 steps=  728 RMS= 0.85170E-03 Markov E=    -396.3167423     t=   137431.6
Qu      34664 E=     -392.8082044253 steps=  455 RMS= 0.99059E-03 Markov E=    -399.6784772     t=   137432.9
Qu      34665 E=     -397.6443064089 steps=  591 RMS= 0.89569E-03 Markov E=    -399.6784772     t=   137434.8
Qu      34666 E=     -392.7121698705 steps=  422 RMS= 0.91438E-03 Markov E=    -397.6443064     t=   137436.0
Qu      34667 E=     -366.9714433697 steps=  843 RMS= 0.55389E-03 Markov E=    -397.6443064     t=   137439.0
Qu      34668 E=     -397.3387410098 steps=  321 RMS= 0.98144E-03 Markov E=    -397.6443064     t=   137439.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34669  did not converge
Qu      34669 E=     -389.5331087078 steps=  994 RMS=  9.5018     Markov E=    -397.6443064     t=   137443.4
Qu      34670 E=     -407.1136167614 steps=  500 RMS= 0.92100E-03 Markov E=    -397.6443064     t=   137445.0
Qu      34671 E=     -407.1136880620 steps=  893 RMS= 0.85812E-03 Markov E=    -407.1136168     t=   137448.2
Qu      34672 E=     -388.9278344168 steps=  468 RMS= 0.77867E-03 Markov E=    -407.1136881     t=   137449.5
Qu      34673 E=     -386.8178777435 steps=  583 RMS= 0.85932E-03 Markov E=    -407.1136881     t=   137451.4
Qu      34674 E=     -402.4267039468 steps=  465 RMS= 0.99935E-03 Markov E=    -407.1136881     t=   137452.7
Qu      34675 E=     -391.8368412089 steps=  440 RMS= 0.96400E-03 Markov E=    -407.1136881     t=   137454.0
Qu      34676 E=     -404.7748269169 steps=  428 RMS= 0.92483E-03 Markov E=    -407.1136881     t=   137455.2
Qu      34677 E=     -407.1136081784 steps=  316 RMS= 0.98335E-03 Markov E=    -407.1136881     t=   137456.0
Qu      34678 E=     -379.6073619217 steps=  493 RMS= 0.85952E-03 Markov E=    -407.1136082     t=   137457.4
Qu      34679 E=     -402.3559757346 steps=  774 RMS= 0.78160E-03 Markov E=    -407.1136082     t=   137460.2
Qu      34680 E=     -400.8313144459 steps=  403 RMS= 0.77959E-03 Markov E=    -407.1136082     t=   137461.3
Qu      34681 E=     -397.6973889674 steps=  464 RMS= 0.70250E-03 Markov E=    -407.1136082     t=   137462.7
Qu      34682 E=     -388.1430011842 steps=  404 RMS= 0.97649E-03 Markov E=    -407.1136082     t=   137463.8
Qu      34683 E=     -388.1073546948 steps=  783 RMS= 0.91029E-03 Markov E=    -407.1136082     t=   137466.6
Qu      34684 E=     -400.2023913463 steps=  479 RMS= 0.87498E-03 Markov E=    -407.1136082     t=   137468.0
Qu      34685 E=     -402.4267261032 steps=  534 RMS= 0.99006E-03 Markov E=    -407.1136082     t=   137469.6
Qu      34686 E=     -395.7313386741 steps=  450 RMS= 0.92306E-03 Markov E=    -407.1136082     t=   137470.9
Qu      34687 E=     -405.9435355978 steps=  508 RMS= 0.68303E-03 Markov E=    -407.1136082     t=   137472.5
Qu      34688 E=   390545.3770234111 steps= 7685 RMS= 0.85021E-03 Markov E=    -407.1136082     t=   137507.2
Qu      34689 E=     -404.9868142566 steps=  535 RMS= 0.93643E-03 Markov E=    -407.1136082     t=   137508.9
Qu      34690 E=     -400.8313193458 steps=  648 RMS= 0.92031E-03 Markov E=    -407.1136082     t=   137511.0
WARNING - Quench   34691  did not converge
Qu      34691 E=  1771779.1647830200 steps=10000 RMS=  2.6231     Markov E=    -407.1136082     t=   137555.3
Qu      34692 E=     -395.3300832078 steps=  624 RMS= 0.74463E-03 Markov E=    -407.1136082     t=   137557.4
Qu      34693 E=     -407.1136021817 steps=  343 RMS= 0.92187E-03 Markov E=    -407.1136082     t=   137558.3
Qu      34694 E=     -407.1135925020 steps=  392 RMS= 0.91982E-03 Markov E=    -407.1136022     t=   137559.3
Qu      34695 E=     -391.7760070699 steps=  757 RMS= 0.92698E-03 Markov E=    -407.1135925     t=   137562.0
Qu      34696 E=     2972.3448674674 steps=  757 RMS= 0.92246E-03 Markov E=    -407.1135925     t=   137564.6
Qu      34697 E=     -392.5951360934 steps=  490 RMS= 0.81477E-03 Markov E=    -407.1135925     t=   137566.0
Qu      34698 E=     -381.5924056713 steps=  733 RMS= 0.95294E-03 Markov E=    -407.1135925     t=   137568.5
Qu      34699 E=     -407.1135904947 steps=  446 RMS= 0.99008E-03 Markov E=    -407.1135925     t=   137569.8
Qu      34700 E=     -391.5556272104 steps=  546 RMS= 0.82332E-03 Markov E=    -407.1135905     t=   137571.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      34701 E=   147618.5159807090 steps= 4446 RMS= 0.79145E-03 Markov E=    -407.1135905     t=   137591.0
Qu      34702 E=     -383.5528843383 steps=  789 RMS= 0.95758E-03 Markov E=    -407.1135905     t=   137593.7
Qu      34703 E=     -383.6213579285 steps=  900 RMS= 0.97754E-03 Markov E=    -407.1135905     t=   137597.0
Qu      34704 E=     -402.4268746140 steps=  582 RMS= 0.79350E-03 Markov E=    -407.1135905     t=   137598.8
WARNING - Quench   34705  did not converge
Qu      34705 E=   604941.5993074297 steps=10000 RMS= 0.14614     Markov E=    -407.1135905     t=   137643.2
Qu      34706 E=     -407.1135988749 steps=  446 RMS= 0.91655E-03 Markov E=    -407.1135905     t=   137644.5
Qu      34707 E=     -395.4251540347 steps=  462 RMS= 0.86569E-03 Markov E=    -407.1135989     t=   137645.9
Qu      34708 E=     -394.8997971558 steps=  537 RMS= 0.97174E-03 Markov E=    -407.1135989     t=   137647.5
Qu      34709 E=     -396.3444958116 steps=  525 RMS= 0.98691E-03 Markov E=    -407.1135989     t=   137649.1
Qu      34710 E=     -402.4267061090 steps=  516 RMS= 0.84948E-03 Markov E=    -407.1135989     t=   137650.7
Qu      34711 E=     -407.1135250716 steps=  352 RMS= 0.90634E-03 Markov E=    -407.1135989     t=   137651.6
Qu      34712 E=     -402.4271646303 steps=  590 RMS= 0.92678E-03 Markov E=    -407.1135251     t=   137653.5
Qu      34713 E=     -407.1136226023 steps=  491 RMS= 0.64802E-03 Markov E=    -407.1135251     t=   137654.9
Qu      34714 E=     -390.8433938711 steps=  595 RMS= 0.88855E-03 Markov E=    -407.1136226     t=   137656.8
Qu      34715 E=     -397.4123880112 steps=  527 RMS= 0.91494E-03 Markov E=    -407.1136226     t=   137658.5
Qu      34716 E=     -396.3208463593 steps=  592 RMS= 0.86646E-03 Markov E=    -407.1136226     t=   137660.4
Qu      34717 E=     -397.3179149174 steps=  470 RMS= 0.98681E-03 Markov E=    -407.1136226     t=   137661.8
Qu      34718 E=     -407.0367742699 steps=  363 RMS= 0.93015E-03 Markov E=    -407.1136226     t=   137662.7
Qu      34719 E=     1547.8713737768 steps=  745 RMS= 0.85609E-03 Markov E=    -407.0367743     t=   137665.3
Qu      34720 E=     -405.7896255704 steps=  511 RMS= 0.96357E-03 Markov E=    -407.0367743     t=   137666.8
Qu      34721 E=     -393.9818572763 steps=  715 RMS= 0.85128E-03 Markov E=    -407.0367743     t=   137669.2
Qu      34722 E=     -384.6097860816 steps=  868 RMS= 0.99611E-03 Markov E=    -407.0367743     t=   137672.2
Qu      34723 E=     -393.5547759746 steps=  503 RMS= 0.92998E-03 Markov E=    -407.0367743     t=   137673.7
Qu      34724 E=     -399.6643571917 steps=  593 RMS= 0.99223E-03 Markov E=    -407.0367743     t=   137675.7
Qu      34725 E=     -407.1136085463 steps=  411 RMS= 0.84440E-03 Markov E=    -407.0367743     t=   137676.8
Qu      34726 E=     -402.4267190266 steps=  431 RMS= 0.94736E-03 Markov E=    -407.1136085     t=   137678.0
Qu      34727 E=     -402.4271592303 steps=  456 RMS= 0.99737E-03 Markov E=    -407.1136085     t=   137679.3
Qu      34728 E=     -407.1136124768 steps=  394 RMS= 0.75125E-03 Markov E=    -407.1136085     t=   137680.4
Qu      34729 E=     -387.3117318227 steps=  819 RMS= 0.77044E-03 Markov E=    -407.1136125     t=   137683.2
Qu      34730 E=     -407.1135819375 steps=  426 RMS= 0.87251E-03 Markov E=    -407.1136125     t=   137684.4
Qu      34731 E=     -396.6121856434 steps=  426 RMS= 0.64848E-03 Markov E=    -407.1135819     t=   137685.6
Qu      34732 E=     -402.4268492287 steps=  580 RMS= 0.93473E-03 Markov E=    -407.1135819     t=   137687.4
Qu      34733 E=     -395.4251369920 steps=  425 RMS= 0.91611E-03 Markov E=    -407.1135819     t=   137688.6
Qu      34734 E=     -396.0241109206 steps=  716 RMS= 0.70582E-03 Markov E=    -407.1135819     t=   137691.1
Qu      34735 E=     -402.4266716020 steps=  493 RMS= 0.83830E-03 Markov E=    -407.1135819     t=   137692.5
Qu      34736 E=     -407.1135694980 steps=  479 RMS= 0.95151E-03 Markov E=    -407.1135819     t=   137693.9
Qu      34737 E=     -401.3061006944 steps=  495 RMS= 0.97492E-03 Markov E=    -407.1135695     t=   137695.4
Qu      34738 E=     -402.3603590425 steps=  777 RMS= 0.93041E-03 Markov E=    -407.1135695     t=   137698.1
Qu      34739 E=     -407.1135763354 steps=  383 RMS= 0.85435E-03 Markov E=    -407.1135695     t=   137699.1
Qu      34740 E=     -402.4267267639 steps=  469 RMS= 0.88177E-03 Markov E=    -407.1135763     t=   137700.5
Qu      34741 E=     3279.1232625369 steps=  659 RMS= 0.58772E-03 Markov E=    -407.1135763     t=   137702.7
Qu      34742 E=     -387.1904933471 steps=  885 RMS= 0.93975E-03 Markov E=    -407.1135763     t=   137705.9
Qu      34743 E=     -397.3565062764 steps=  648 RMS= 0.84093E-03 Markov E=    -407.1135763     t=   137708.0
Qu      34744 E=     -407.1136165504 steps=  409 RMS= 0.74963E-03 Markov E=    -407.1135763     t=   137709.2
Qu      34745 E=     -407.1136093320 steps=  396 RMS= 0.79531E-03 Markov E=    -407.1136166     t=   137710.3
Qu      34746 E=     -407.1135970492 steps=  354 RMS= 0.90645E-03 Markov E=    -407.1136093     t=   137711.2
Qu      34747 E=     -392.9423803183 steps=  858 RMS= 0.89291E-03 Markov E=    -407.1135970     t=   137714.2
Qu      34748 E=     -388.7851666535 steps=  451 RMS= 0.99384E-03 Markov E=    -407.1135970     t=   137715.5
Qu      34749 E=     -402.4424302552 steps=  615 RMS= 0.90514E-03 Markov E=    -407.1135970     t=   137717.5
Qu      34750 E=     3269.7442165113 steps=  575 RMS= 0.79900E-03 Markov E=    -407.1135970     t=   137719.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      34751 E=     -402.4271417870 steps=  507 RMS= 0.92676E-03 Markov E=    -407.1135970     t=   137720.9
Qu      34752 E=     -407.1136160085 steps=  452 RMS= 0.94136E-03 Markov E=    -407.1135970     t=   137722.2
Qu      34753 E=     -402.4266960456 steps=  505 RMS= 0.91247E-03 Markov E=    -407.1136160     t=   137723.7
Qu      34754 E=     -402.4271140696 steps=  679 RMS= 0.88088E-03 Markov E=    -407.1136160     t=   137726.0
Qu      34755 E=     -402.4266563058 steps=  613 RMS= 0.78453E-03 Markov E=    -407.1136160     t=   137727.9
Qu      34756 E=     -406.4729548322 steps=  427 RMS= 0.98921E-03 Markov E=    -407.1136160     t=   137729.2
Qu      34757 E=     -383.3643324385 steps=  942 RMS= 0.86508E-03 Markov E=    -407.1136160     t=   137732.6
Qu      34758 E=     -386.1032496240 steps= 1024 RMS= 0.77853E-03 Markov E=    -407.1136160     t=   137736.3
Qu      34759 E=     -392.5951038553 steps=  709 RMS= 0.99866E-03 Markov E=    -407.1136160     t=   137738.7
Qu      34760 E=     -398.7995714378 steps=  459 RMS= 0.82663E-03 Markov E=    -407.1136160     t=   137740.0
Qu      34761 E=     -407.1388511599 steps=  982 RMS= 0.65264E-03 Markov E=    -407.1136160     t=   137743.6
Qu      34762 E=     -407.0368384893 steps=  503 RMS= 0.96691E-03 Markov E=    -407.1388512     t=   137745.1
Qu      34763 E=     -389.6388967444 steps=  752 RMS= 0.98275E-03 Markov E=    -407.0368385     t=   137747.7
Qu      34764 E=     -389.9354913956 steps=  668 RMS= 0.99226E-03 Markov E=    -407.0368385     t=   137749.9
Qu      34765 E=     -407.0368087338 steps=  385 RMS= 0.78045E-03 Markov E=    -407.0368385     t=   137751.0
Qu      34766 E=     -402.8125324176 steps=  659 RMS= 0.95693E-03 Markov E=    -407.0368087     t=   137753.2
Qu      34767 E=     -391.6740156849 steps=  631 RMS= 0.72917E-03 Markov E=    -407.0368087     t=   137755.2
Qu      34768 E=     -389.0835791459 steps=  802 RMS= 0.87208E-03 Markov E=    -407.0368087     t=   137758.1
Qu      34769 E=     -402.8125742350 steps=  572 RMS= 0.88756E-03 Markov E=    -407.0368087     t=   137759.9
Qu      34770 E=     -402.8125983486 steps=  510 RMS= 0.96326E-03 Markov E=    -407.0368087     t=   137761.4
Qu      34771 E=     -407.0367970256 steps=  723 RMS= 0.90271E-03 Markov E=    -402.8125983     t=   137763.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34772  did not converge
Qu      34772 E=   557868.9016254356 steps= 6168 RMS= 0.10598E-01 Markov E=    -407.0367970     t=   137791.8
Qu      34773 E=     -407.0368463684 steps=  401 RMS= 0.58353E-03 Markov E=    -407.0367970     t=   137792.9
Qu      34774 E=     -402.9688118702 steps=  785 RMS= 0.65148E-03 Markov E=    -407.0368464     t=   137795.7
Qu      34775 E=     -379.6195300921 steps=  770 RMS= 0.89259E-03 Markov E=    -407.0368464     t=   137798.3
Qu      34776 E=     -402.8125933417 steps=  553 RMS= 0.95446E-03 Markov E=    -407.0368464     t=   137800.0
Qu      34777 E=     -400.8313064081 steps=  429 RMS= 0.81129E-03 Markov E=    -407.0368464     t=   137801.4
Qu      34778 E=     -388.0321658803 steps=  801 RMS= 0.39581E-03 Markov E=    -407.0368464     t=   137804.3
Qu      34779 E=     -402.8125975534 steps=  545 RMS= 0.91158E-03 Markov E=    -407.0368464     t=   137806.0
Qu      34780 E=     -397.4979313773 steps=  670 RMS= 0.83269E-03 Markov E=    -407.0368464     t=   137808.2
Qu      34781 E=     -402.7227030505 steps=  722 RMS= 0.82697E-03 Markov E=    -407.0368464     t=   137810.6
Qu      34782 E=     -402.8125825086 steps=  613 RMS= 0.94344E-03 Markov E=    -407.0368464     t=   137812.6
Qu      34783 E=     -402.8125984550 steps=  517 RMS= 0.96916E-03 Markov E=    -407.0368464     t=   137814.2
Qu      34784 E=     -407.0368517443 steps=  609 RMS= 0.95408E-03 Markov E=    -407.0368464     t=   137816.2
Qu      34785 E=     -402.8125939304 steps=  563 RMS= 0.85855E-03 Markov E=    -407.0368517     t=   137818.0
Qu      34786 E=     -391.8788297937 steps=  876 RMS= 0.72609E-03 Markov E=    -407.0368517     t=   137821.1
Qu      34787 E=     -400.8312926614 steps=  496 RMS= 0.69900E-03 Markov E=    -407.0368517     t=   137822.6
Qu      34788 E=     -402.8126017306 steps=  497 RMS= 0.80705E-03 Markov E=    -407.0368517     t=   137824.1
Qu      34789 E=     -407.0368137060 steps=  398 RMS= 0.92080E-03 Markov E=    -407.0368517     t=   137825.2
Qu      34790 E=     3273.4272160605 steps=  669 RMS= 0.92238E-03 Markov E=    -407.0368137     t=   137827.4
Qu      34791 E=     -397.6747748197 steps=  520 RMS= 0.86213E-03 Markov E=    -407.0368137     t=   137829.0
Qu      34792 E=     -401.6369958347 steps=  428 RMS= 0.92886E-03 Markov E=    -407.0368137     t=   137830.1
Qu      34793 E=     -402.8126018598 steps=  472 RMS= 0.90290E-03 Markov E=    -407.0368137     t=   137831.5
Qu      34794 E=     -392.4882359539 steps=  623 RMS= 0.88082E-03 Markov E=    -407.0368137     t=   137833.5
Qu      34795 E=     -393.9800121809 steps=  637 RMS= 0.86467E-03 Markov E=    -407.0368137     t=   137835.7
Qu      34796 E=     -402.8125944166 steps=  507 RMS= 0.90711E-03 Markov E=    -407.0368137     t=   137837.2
Qu      34797 E=     -402.8126081081 steps=  609 RMS= 0.82817E-03 Markov E=    -407.0368137     t=   137839.1
WARNING - Quench   34798  did not converge
Qu      34798 E=  1466569.8199061680 steps=10000 RMS=  1.0405     Markov E=    -407.0368137     t=   137883.6
Qu      34799 E=     -407.0368006169 steps=  420 RMS= 0.87806E-03 Markov E=    -407.0368137     t=   137884.8
Qu      34800 E=     -407.0368406029 steps=  353 RMS= 0.89445E-03 Markov E=    -407.0368006     t=   137885.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      34801 E=     -402.8125926285 steps=  638 RMS= 0.65465E-03 Markov E=    -407.0368406     t=   137887.9
Qu      34802 E=     -406.9712139998 steps=  454 RMS= 0.80829E-03 Markov E=    -407.0368406     t=   137889.2
Qu      34803 E=     -392.2653406500 steps=  419 RMS= 0.80335E-03 Markov E=    -406.9712140     t=   137890.4
Qu      34804 E=     -387.7782128427 steps=  866 RMS= 0.72591E-03 Markov E=    -406.9712140     t=   137893.5
Qu      34805 E=     -379.7635538329 steps=  812 RMS= 0.91668E-03 Markov E=    -406.9712140     t=   137896.3
Qu      34806 E=     -406.9711775393 steps=  320 RMS= 0.95903E-03 Markov E=    -406.9712140     t=   137897.1
Qu      34807 E=     -407.0368222718 steps=  415 RMS= 0.97474E-03 Markov E=    -406.9711775     t=   137898.3
Qu      34808 E=     -407.0368385675 steps=  368 RMS= 0.98358E-03 Markov E=    -407.0368223     t=   137899.2
Qu      34809 E=     -407.0368149005 steps=  363 RMS= 0.98373E-03 Markov E=    -407.0368386     t=   137900.2
Qu      34810 E=     -387.4110684138 steps=  797 RMS= 0.66637E-03 Markov E=    -407.0368149     t=   137902.9
Qu      34811 E=     -391.4825529121 steps=  511 RMS= 0.99097E-03 Markov E=    -407.0368149     t=   137904.4
Qu      34812 E=     -405.7896167495 steps=  400 RMS= 0.86867E-03 Markov E=    -407.0368149     t=   137905.5
Qu      34813 E=     -407.1136110435 steps=  560 RMS= 0.71134E-03 Markov E=    -405.7896167     t=   137907.3
Qu      34814 E=     -407.1135288124 steps=  325 RMS= 0.96702E-03 Markov E=    -407.1136110     t=   137908.1
Qu      34815 E=     -389.7365249965 steps=  564 RMS= 0.94330E-03 Markov E=    -407.1135288     t=   137909.9
Qu      34816 E=     -407.1136020732 steps=  361 RMS= 0.94357E-03 Markov E=    -407.1135288     t=   137910.8
Qu      34817 E=     -407.1135935780 steps=  375 RMS= 0.83608E-03 Markov E=    -407.1136021     t=   137911.8
Qu      34818 E=     -394.3647780997 steps=  654 RMS= 0.85049E-03 Markov E=    -407.1135936     t=   137914.0
Qu      34819 E=     -399.2438536668 steps=  473 RMS= 0.95928E-03 Markov E=    -407.1135936     t=   137915.4
Qu      34820 E=     -402.4267215752 steps=  444 RMS= 0.77594E-03 Markov E=    -407.1135936     t=   137916.6
Qu      34821 E=     -407.1136156713 steps=  368 RMS= 0.74039E-03 Markov E=    -407.1135936     t=   137917.6
Qu      34822 E=     -402.4271560608 steps=  660 RMS= 0.83858E-03 Markov E=    -407.1136157     t=   137919.8
Qu      34823 E=     -398.9702274803 steps=  887 RMS= 0.97402E-03 Markov E=    -407.1136157     t=   137922.9
Qu      34824 E=     -400.8266624573 steps=  795 RMS= 0.75132E-03 Markov E=    -407.1136157     t=   137925.5
Qu      34825 E=     -394.3610018681 steps=  432 RMS= 0.81088E-03 Markov E=    -407.1136157     t=   137926.8
Qu      34826 E=     -391.5556576199 steps=  514 RMS= 0.82320E-03 Markov E=    -407.1136157     t=   137928.3
Qu      34827 E=     -407.1135679729 steps=  442 RMS= 0.94967E-03 Markov E=    -407.1136157     t=   137929.6
Qu      34828 E=     -407.1136054896 steps=  375 RMS= 0.88277E-03 Markov E=    -407.1135680     t=   137930.6
Qu      34829 E=     -402.4267104561 steps=  657 RMS= 0.77175E-03 Markov E=    -407.1136055     t=   137932.8
Qu      34830 E=     -394.4492268728 steps=  387 RMS= 0.76949E-03 Markov E=    -407.1136055     t=   137933.9
Qu      34831 E=     -396.6771236280 steps=  464 RMS= 0.87224E-03 Markov E=    -407.1136055     t=   137935.2
Qu      34832 E=     -382.6393171801 steps=  772 RMS= 0.62295E-03 Markov E=    -407.1136055     t=   137937.9
Qu      34833 E=     -407.1135814876 steps=  309 RMS= 0.81203E-03 Markov E=    -407.1136055     t=   137938.7
Qu      34834 E=     -392.5950951411 steps=  450 RMS= 0.80171E-03 Markov E=    -407.1135815     t=   137940.0
Qu      34835 E=     3270.5415318160 steps=  831 RMS= 0.59715E-03 Markov E=    -407.1135815     t=   137943.0
Qu      34836 E=     -382.6745100721 steps=  793 RMS= 0.74092E-03 Markov E=    -407.1135815     t=   137945.9
Qu      34837 E=     -407.1135768671 steps=  350 RMS= 0.90552E-03 Markov E=    -407.1135815     t=   137946.8
Qu      34838 E=     -396.6121814518 steps=  458 RMS= 0.83049E-03 Markov E=    -407.1135769     t=   137948.1
Qu      34839 E=     -390.8300684937 steps=  500 RMS= 0.86104E-03 Markov E=    -407.1135769     t=   137949.6
Qu      34840 E=     -407.1136047367 steps=  548 RMS= 0.93240E-03 Markov E=    -407.1135769     t=   137951.3
Qu      34841 E=     -397.4573273357 steps=  436 RMS= 0.82380E-03 Markov E=    -407.1136047     t=   137952.5
Qu      34842 E=     -393.7871962748 steps=  467 RMS= 0.89451E-03 Markov E=    -407.1136047     t=   137953.9
Qu      34843 E=     -395.8132413333 steps=  886 RMS= 0.74679E-03 Markov E=    -407.1136047     t=   137956.9
Qu      34844 E=     -407.1135766641 steps=  362 RMS= 0.89312E-03 Markov E=    -407.1136047     t=   137957.8
Qu      34845 E=     -387.6510060861 steps=  751 RMS= 0.68926E-03 Markov E=    -407.1135767     t=   137960.4
Qu      34846 E=     -387.9907810957 steps=  778 RMS= 0.61946E-03 Markov E=    -407.1135767     t=   137963.0
Qu      34847 E=     -394.3647734174 steps=  679 RMS= 0.98956E-03 Markov E=    -407.1135767     t=   137965.2
Qu      34848 E=     -385.4440902894 steps=  736 RMS= 0.98830E-03 Markov E=    -407.1135767     t=   137967.7
Qu      34849 E=     -395.2524858822 steps=  793 RMS= 0.80758E-03 Markov E=    -407.1135767     t=   137970.5
Qu      34850 E=     -407.1136069753 steps= 1098 RMS= 0.98814E-03 Markov E=    -407.1135767     t=   137974.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      34851 E=     -402.4267117180 steps=  721 RMS= 0.99144E-03 Markov E=    -407.1136070     t=   137977.0
Qu      34852 E=     -400.8182613521 steps=  809 RMS= 0.79108E-03 Markov E=    -407.1136070     t=   137979.7
Qu      34853 E=     -407.1136967141 steps=  974 RMS= 0.98931E-03 Markov E=    -407.1136070     t=   137983.3
Qu      34854 E=     -407.1136077649 steps=  380 RMS= 0.95101E-03 Markov E=    -407.1136967     t=   137984.3
Qu      34855 E=     -402.4267032857 steps=  623 RMS= 0.93748E-03 Markov E=    -407.1136078     t=   137986.4
Qu      34856 E=     -380.2949405531 steps=  799 RMS= 0.64566E-03 Markov E=    -407.1136078     t=   137989.2
Qu      34857 E=     -402.4266895168 steps=  482 RMS= 0.95678E-03 Markov E=    -407.1136078     t=   137990.6
Qu      34858 E=     -407.0368357152 steps=  390 RMS= 0.70414E-03 Markov E=    -407.1136078     t=   137991.6
Qu      34859 E=     -402.8125985610 steps=  525 RMS= 0.86785E-03 Markov E=    -407.0368357     t=   137993.2
Qu      34860 E=     -407.0367834943 steps=  406 RMS= 0.99044E-03 Markov E=    -407.0368357     t=   137994.4
Qu      34861 E=     -402.8126034629 steps=  500 RMS= 0.93127E-03 Markov E=    -407.0367835     t=   137995.8
Qu      34862 E=     -404.9868125630 steps=  382 RMS= 0.68700E-03 Markov E=    -407.0367835     t=   137996.9
Qu      34863 E=     -405.7896709015 steps=  615 RMS= 0.99514E-03 Markov E=    -407.0367835     t=   137998.8
Qu      34864 E=     -402.8125985461 steps=  487 RMS= 0.96931E-03 Markov E=    -405.7896709     t=   138000.3
Qu      34865 E=     -402.8125726182 steps=  514 RMS= 0.95534E-03 Markov E=    -405.7896709     t=   138001.8
Qu      34866 E=     -402.8127501393 steps=  752 RMS= 0.57909E-03 Markov E=    -405.7896709     t=   138004.4
Qu      34867 E=     -402.8125926043 steps=  465 RMS= 0.87236E-03 Markov E=    -405.7896709     t=   138005.7
Qu      34868 E=     -402.8125824571 steps=  457 RMS= 0.83249E-03 Markov E=    -402.8125926     t=   138007.1
Qu      34869 E=     -398.9082905352 steps=  817 RMS= 0.69656E-03 Markov E=    -402.8125825     t=   138009.9
Qu      34870 E=     -398.8372397806 steps=  468 RMS= 0.87908E-03 Markov E=    -402.8125825     t=   138011.3
Qu      34871 E=     2098.5303565721 steps=  688 RMS= 0.88566E-03 Markov E=    -402.8125825     t=   138013.6
Qu      34872 E=     -407.0368474947 steps=  464 RMS= 0.55951E-03 Markov E=    -402.8125825     t=   138014.9
Qu      34873 E=     -387.2386693828 steps=  677 RMS= 0.91366E-03 Markov E=    -407.0368475     t=   138017.2
Qu      34874 E=     -405.7896219967 steps=  380 RMS= 0.96641E-03 Markov E=    -407.0368475     t=   138018.2
Qu      34875 E=     -407.0368473580 steps=  426 RMS= 0.94011E-03 Markov E=    -405.7896220     t=   138019.4
WARNING - Quench   34876  did not converge
Qu      34876 E=  2324474.4982513040 steps=10000 RMS=  16.179     Markov E=    -407.0368474     t=   138064.1
Qu      34877 E=     -402.4267121394 steps=  425 RMS= 0.98653E-03 Markov E=    -407.0368474     t=   138065.3
Qu      34878 E=     -378.0575369847 steps=  850 RMS= 0.68235E-03 Markov E=    -407.0368474     t=   138068.3
Qu      34879 E=     -402.8126000130 steps=  560 RMS= 0.93387E-03 Markov E=    -407.0368474     t=   138070.1
Qu      34880 E=     -402.8125925047 steps=  679 RMS= 0.79519E-03 Markov E=    -407.0368474     t=   138072.4
Qu      34881 E=     -404.7239868535 steps=  420 RMS= 0.77984E-03 Markov E=    -407.0368474     t=   138073.5
Qu      34882 E=     -407.0368176439 steps=  368 RMS= 0.74815E-03 Markov E=    -407.0368474     t=   138074.5
Qu      34883 E=     -402.8125768272 steps=  613 RMS= 0.94822E-03 Markov E=    -407.0368176     t=   138076.5
Qu      34884 E=     -370.4709681167 steps=  735 RMS= 0.99262E-03 Markov E=    -407.0368176     t=   138079.1
Qu      34885 E=     -402.8125956875 steps=  486 RMS= 0.98462E-03 Markov E=    -407.0368176     t=   138080.5
Qu      34886 E=     -383.0952760669 steps=  590 RMS= 0.74690E-03 Markov E=    -407.0368176     t=   138082.4
Qu      34887 E=     -402.8126107711 steps=  497 RMS= 0.97273E-03 Markov E=    -407.0368176     t=   138083.9
Qu      34888 E=     -392.7302897563 steps=  645 RMS= 0.83576E-03 Markov E=    -402.8126108     t=   138086.0
Qu      34889 E=     -400.8313200191 steps=  596 RMS= 0.85307E-03 Markov E=    -402.8126108     t=   138088.0
Qu      34890 E=     -402.8125488877 steps=  739 RMS= 0.92949E-03 Markov E=    -402.8126108     t=   138090.6
Qu      34891 E=     -400.8313095905 steps=  694 RMS= 0.81980E-03 Markov E=    -402.8125489     t=   138093.0
Qu      34892 E=     -402.8126125611 steps=  490 RMS= 0.76874E-03 Markov E=    -402.8125489     t=   138094.4
Qu      34893 E=     -407.0368372746 steps=  729 RMS= 0.94695E-03 Markov E=    -402.8126126     t=   138097.0
Qu      34894 E=     -402.8351793670 steps= 1442 RMS= 0.89324E-03 Markov E=    -407.0368373     t=   138102.6
Qu      34895 E=     2103.4273264700 steps=  779 RMS= 0.94418E-03 Markov E=    -407.0368373     t=   138105.3
Qu      34896 E=     -407.0368206709 steps=  363 RMS= 0.98927E-03 Markov E=    -407.0368373     t=   138106.3
Qu      34897 E=     -402.8125853940 steps=  646 RMS= 0.99967E-03 Markov E=    -407.0368207     t=   138108.4
WARNING - Quench   34898  did not converge
Qu      34898 E=   557881.5783563218 steps=10000 RMS= 0.22726     Markov E=    -407.0368207     t=   138153.0
Qu      34899 E=     -407.0373468526 steps=  848 RMS= 0.94215E-03 Markov E=    -407.0368207     t=   138156.1
Qu      34900 E=     -407.0367919218 steps=  367 RMS= 0.96847E-03 Markov E=    -407.0373469     t=   138157.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      34901 E=     -407.0368253783 steps=  397 RMS= 0.88128E-03 Markov E=    -407.0367919     t=   138158.2
Qu      34902 E=     -402.8124447023 steps=  692 RMS= 0.94172E-03 Markov E=    -407.0368254     t=   138160.5
Qu      34903 E=     -407.0367661994 steps=  340 RMS= 0.98280E-03 Markov E=    -407.0368254     t=   138161.4
WARNING - Quench   34904  did not converge
Qu      34904 E=  1466569.2387418390 steps=10000 RMS=  1.7331     Markov E=    -407.0367662     t=   138206.0
Qu      34905 E=     -407.0368262972 steps=  337 RMS= 0.97505E-03 Markov E=    -407.0367662     t=   138206.9
Qu      34906 E=     -402.8125928393 steps=  542 RMS= 0.91615E-03 Markov E=    -407.0368263     t=   138208.6
Qu      34907 E=     -397.6085125688 steps=  407 RMS= 0.94782E-03 Markov E=    -407.0368263     t=   138209.7
Qu      34908 E=     -407.0368405088 steps=  591 RMS= 0.87703E-03 Markov E=    -407.0368263     t=   138211.7
Qu      34909 E=     -402.8125992110 steps=  580 RMS= 0.99636E-03 Markov E=    -407.0368405     t=   138213.6
Qu      34910 E=     -402.8125670363 steps=  636 RMS= 0.96777E-03 Markov E=    -407.0368405     t=   138215.7
Qu      34911 E=     -402.8165737875 steps=  682 RMS= 0.94632E-03 Markov E=    -407.0368405     t=   138217.9
Qu      34912 E=     -407.0368325795 steps=  394 RMS= 0.84525E-03 Markov E=    -407.0368405     t=   138219.0
Qu      34913 E=     2100.1724167645 steps= 1011 RMS= 0.60335E-03 Markov E=    -407.0368326     t=   138222.8
Qu      34914 E=     -402.8164312250 steps=  703 RMS= 0.95578E-03 Markov E=    -407.0368326     t=   138225.2
Qu      34915 E=     -407.1135926343 steps=  411 RMS= 0.99544E-03 Markov E=    -407.0368326     t=   138226.3
Qu      34916 E=     -407.1136049429 steps=  424 RMS= 0.86646E-03 Markov E=    -407.1135926     t=   138227.5
Qu      34917 E=     -402.4006739092 steps=  809 RMS= 0.78542E-03 Markov E=    -407.1136049     t=   138230.3
Qu      34918 E=     -388.2681562595 steps= 1057 RMS= 0.89367E-03 Markov E=    -407.1136049     t=   138234.3
Qu      34919 E=     -373.7590692386 steps=  749 RMS= 0.91551E-03 Markov E=    -407.1136049     t=   138236.8
Qu      34920 E=     -389.4859526938 steps=  531 RMS= 0.96173E-03 Markov E=    -407.1136049     t=   138238.5
Qu      34921 E=     -390.0635416167 steps=  497 RMS= 0.97345E-03 Markov E=    -407.1136049     t=   138240.0
Qu      34922 E=     -396.6121729613 steps=  565 RMS= 0.86996E-03 Markov E=    -407.1136049     t=   138241.8
Qu      34923 E=     -407.1136085824 steps=  499 RMS= 0.98350E-03 Markov E=    -407.1136049     t=   138243.3
Qu      34924 E=     -402.4267126801 steps=  620 RMS= 0.67935E-03 Markov E=    -407.1136086     t=   138245.3
Qu      34925 E=     -406.8736479756 steps=  835 RMS= 0.87125E-03 Markov E=    -407.1136086     t=   138248.3
Qu      34926 E=     -389.9616656687 steps=  402 RMS= 0.91118E-03 Markov E=    -406.8736480     t=   138249.4
Qu      34927 E=     -391.7817283493 steps=  487 RMS= 0.95233E-03 Markov E=    -406.8736480     t=   138250.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34928  did not converge
Qu      34928 E=   557875.6320110698 steps= 5160 RMS= 0.44403E-02 Markov E=    -406.8736480     t=   138274.2
Qu      34929 E=     -388.2926530588 steps=  695 RMS= 0.75554E-03 Markov E=    -406.8736480     t=   138276.6
Qu      34930 E=     -393.7871594588 steps=  510 RMS= 0.99595E-03 Markov E=    -406.8736480     t=   138278.2
Qu      34931 E=     -387.3532750423 steps=  688 RMS= 0.79301E-03 Markov E=    -406.8736480     t=   138280.5
Qu      34932 E=     -402.4266891897 steps=  479 RMS= 0.93562E-03 Markov E=    -406.8736480     t=   138281.9
Qu      34933 E=     -395.3870127743 steps=  708 RMS= 0.86956E-03 Markov E=    -406.8736480     t=   138284.4
Qu      34934 E=     -404.8103679608 steps=  455 RMS= 0.97935E-03 Markov E=    -406.8736480     t=   138285.7
Qu      34935 E=     -402.4267311558 steps=  523 RMS= 0.77558E-03 Markov E=    -406.8736480     t=   138287.3
Qu      34936 E=     -385.8495636052 steps=  517 RMS= 0.96177E-03 Markov E=    -406.8736480     t=   138288.9
Qu      34937 E=     -404.8103105061 steps=  343 RMS= 0.92507E-03 Markov E=    -406.8736480     t=   138289.8
Qu      34938 E=     -404.8167388463 steps=  757 RMS= 0.91772E-03 Markov E=    -406.8736480     t=   138292.4
Qu      34939 E=     -392.7041310106 steps=  631 RMS= 0.92710E-03 Markov E=    -404.8167388     t=   138294.5
Qu      34940 E=     -396.8772571259 steps=  408 RMS= 0.98390E-03 Markov E=    -404.8167388     t=   138295.6
Qu      34941 E=     -390.6268908677 steps=  794 RMS= 0.86092E-03 Markov E=    -404.8167388     t=   138298.5
Qu      34942 E=     -404.8103288563 steps=  435 RMS= 0.87501E-03 Markov E=    -404.8167388     t=   138299.8
Qu      34943 E=     -404.8103317580 steps=  413 RMS= 0.78000E-03 Markov E=    -404.8103289     t=   138300.9
Qu      34944 E=     -396.8772774026 steps=  465 RMS= 0.91032E-03 Markov E=    -404.8103318     t=   138302.3
Qu      34945 E=     -404.8103370877 steps=  369 RMS= 0.56355E-03 Markov E=    -404.8103318     t=   138303.3
Qu      34946 E=     -396.8772817836 steps=  475 RMS= 0.78233E-03 Markov E=    -404.8103371     t=   138304.7
Qu      34947 E=     -404.8103167811 steps=  325 RMS= 0.87456E-03 Markov E=    -404.8103371     t=   138305.6
WARNING - Quench   34948  did not converge
Qu      34948 E=  1687977.5993463610 steps=10000 RMS= 0.12421     Markov E=    -404.8103168     t=   138351.5
Qu      34949 E=     -404.8103336316 steps=  517 RMS= 0.97533E-03 Markov E=    -404.8103168     t=   138353.1
Qu      34950 E=     -386.1868087635 steps=  721 RMS= 0.92534E-03 Markov E=    -404.8103336     t=   138355.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      34951 E=     -404.8103572801 steps=  554 RMS= 0.98891E-03 Markov E=    -404.8103336     t=   138357.2
Qu      34952 E=     -371.3197286182 steps=  476 RMS= 0.68103E-03 Markov E=    -404.8103573     t=   138358.7
Qu      34953 E=     -387.9337765248 steps=  505 RMS= 0.93902E-03 Markov E=    -404.8103573     t=   138360.2
Qu      34954 E=     -396.6120907266 steps=  548 RMS= 0.97422E-03 Markov E=    -404.8103573     t=   138361.9
Qu      34955 E=     -396.2223964726 steps=  546 RMS= 0.96870E-03 Markov E=    -404.8103573     t=   138363.7
Qu      34956 E=     -404.8103154215 steps=  357 RMS= 0.92739E-03 Markov E=    -404.8103573     t=   138364.6
Qu      34957 E=     -404.8103257780 steps=  426 RMS= 0.81174E-03 Markov E=    -404.8103154     t=   138365.8
Qu      34958 E=     -396.8772551395 steps=  505 RMS= 0.96023E-03 Markov E=    -404.8103258     t=   138367.3
Qu      34959 E=     -390.0262879041 steps=  440 RMS= 0.88769E-03 Markov E=    -404.8103258     t=   138368.6
Qu      34960 E=     -396.8783703453 steps=  655 RMS= 0.44817E-03 Markov E=    -404.8103258     t=   138370.7
Qu      34961 E=     -387.7937947872 steps=  680 RMS= 0.80017E-03 Markov E=    -404.8103258     t=   138373.0
Qu      34962 E=     -404.8103211220 steps=  403 RMS= 0.93836E-03 Markov E=    -404.8103258     t=   138374.1
Qu      34963 E=     -404.8103031234 steps=  355 RMS= 0.77358E-03 Markov E=    -404.8103211     t=   138375.1
Qu      34964 E=     -396.6121748730 steps=  477 RMS= 0.77289E-03 Markov E=    -404.8103031     t=   138376.5
Qu      34965 E=     -405.6941407573 steps=  933 RMS= 0.86300E-03 Markov E=    -404.8103031     t=   138379.9
Qu      34966 E=     -398.6223932595 steps=  691 RMS= 0.86734E-03 Markov E=    -405.6941408     t=   138382.2
Qu      34967 E=     -396.3599070316 steps=  512 RMS= 0.81996E-03 Markov E=    -405.6941408     t=   138383.8
Qu      34968 E=     -397.4975342243 steps=  728 RMS= 0.76772E-03 Markov E=    -405.6941408     t=   138386.3
Qu      34969 E=     -404.7239158378 steps=  357 RMS= 0.90146E-03 Markov E=    -405.6941408     t=   138387.2
Qu      34970 E=     -404.7239962530 steps=  476 RMS= 0.79686E-03 Markov E=    -405.6941408     t=   138388.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34971  did not converge
Qu      34971 E=   560355.7898995673 steps= 7278 RMS= 0.44653E-02 Markov E=    -405.6941408     t=   138421.1
Qu      34972 E=     -387.2848808481 steps=  743 RMS= 0.97273E-03 Markov E=    -405.6941408     t=   138423.8
Qu      34973 E=     -398.6216016385 steps=  455 RMS= 0.71841E-03 Markov E=    -405.6941408     t=   138425.1
Qu      34974 E=   147636.7158554168 steps= 4477 RMS= 0.83580E-03 Markov E=    -405.6941408     t=   138445.2
Qu      34975 E=     -398.6215846290 steps=  408 RMS= 0.93389E-03 Markov E=    -405.6941408     t=   138446.3
Qu      34976 E=     -404.7239846912 steps=  410 RMS= 0.96846E-03 Markov E=    -405.6941408     t=   138447.4
Qu      34977 E=     -398.6214889262 steps=  743 RMS= 0.89168E-03 Markov E=    -404.7239847     t=   138450.0
Qu      34978 E=     -397.4968660501 steps=  633 RMS= 0.98636E-03 Markov E=    -404.7239847     t=   138452.1
Qu      34979 E=     -398.6216224736 steps= 1107 RMS= 0.73940E-03 Markov E=    -404.7239847     t=   138456.1
Qu      34980 E=     -402.8125969668 steps=  449 RMS= 0.83585E-03 Markov E=    -404.7239847     t=   138457.4
Qu      34981 E=     -407.0368380971 steps=  660 RMS= 0.90078E-03 Markov E=    -404.7239847     t=   138459.6
Qu      34982 E=     -407.0367870710 steps=  851 RMS= 0.70084E-03 Markov E=    -407.0368381     t=   138462.7
Qu      34983 E=     -407.0368292385 steps=  314 RMS= 0.85208E-03 Markov E=    -407.0367871     t=   138463.5
Qu      34984 E=     -400.8313762100 steps=  556 RMS= 0.94007E-03 Markov E=    -407.0368292     t=   138465.3
Qu      34985 E=     -379.0331200038 steps=  746 RMS= 0.95965E-03 Markov E=    -407.0368292     t=   138467.9
Qu      34986 E=     -402.8125975311 steps=  665 RMS= 0.64402E-03 Markov E=    -407.0368292     t=   138470.2
Qu      34987 E=     -402.8125686794 steps=  433 RMS= 0.98693E-03 Markov E=    -407.0368292     t=   138471.5
Qu      34988 E=     -402.8125809901 steps=  454 RMS= 0.94976E-03 Markov E=    -407.0368292     t=   138472.8
Qu      34989 E=     -407.1135887165 steps=  348 RMS= 0.94610E-03 Markov E=    -407.0368292     t=   138473.7
Qu      34990 E=     -393.2197336099 steps=  496 RMS= 0.95098E-03 Markov E=    -407.1135887     t=   138475.2
Qu      34991 E=     2982.0171550714 steps=  974 RMS= 0.82731E-03 Markov E=    -407.1135887     t=   138478.8
Qu      34992 E=     -396.2647860148 steps=  736 RMS= 0.85092E-03 Markov E=    -407.1135887     t=   138481.4
Qu      34993 E=     -407.1135990775 steps=  401 RMS= 0.87360E-03 Markov E=    -407.1135887     t=   138482.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   34994  did not converge
Qu      34994 E=   563064.6123264777 steps= 5330 RMS= 0.13455E-01 Markov E=    -407.1135991     t=   138506.8
Qu      34995 E=     -407.1136030725 steps=  412 RMS= 0.72736E-03 Markov E=    -407.1135991     t=   138507.9
Qu      34996 E=     -407.1136037101 steps=  460 RMS= 0.73684E-03 Markov E=    -407.1136031     t=   138509.3
Qu      34997 E=     -402.4266851530 steps=  442 RMS= 0.93432E-03 Markov E=    -407.1136037     t=   138510.5
Qu      34998 E=     -407.1136216158 steps=  502 RMS= 0.90967E-03 Markov E=    -407.1136037     t=   138512.1
Qu      34999 E=     -407.1136028088 steps=  384 RMS= 0.87799E-03 Markov E=    -407.1136216     t=   138513.1
Qu      35000 E=     -390.3153105769 steps=  501 RMS= 0.83042E-03 Markov E=    -407.1136028     t=   138514.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      35001 E=     -395.5874428577 steps=  484 RMS= 0.83155E-03 Markov E=    -407.1136028     t=   138516.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35002  did not converge
Qu      35002 E=     -407.0510854889 steps=  987 RMS= 0.71032E-01 Markov E=    -407.1136028     t=   138519.9
Qu      35003 E=     -398.6178062733 steps=  482 RMS= 0.99882E-03 Markov E=    -407.0510855     t=   138521.3
Qu      35004 E=     -387.7326927891 steps=  393 RMS= 0.91871E-03 Markov E=    -407.0510855     t=   138522.4
Qu      35005 E=     -407.1135655704 steps=  702 RMS= 0.84419E-03 Markov E=    -407.0510855     t=   138524.9
Qu      35006 E=     -402.4342761590 steps=  755 RMS= 0.99440E-03 Markov E=    -407.1135656     t=   138527.5
Qu      35007 E=     -404.8103055612 steps=  394 RMS= 0.95167E-03 Markov E=    -407.1135656     t=   138528.5
Qu      35008 E=     -380.3744873604 steps=  603 RMS= 0.89342E-03 Markov E=    -404.8103056     t=   138530.5
Qu      35009 E=     -404.8103201472 steps=  400 RMS= 0.80495E-03 Markov E=    -404.8103056     t=   138531.6
Qu      35010 E=     -396.8974053658 steps=  702 RMS= 0.88617E-03 Markov E=    -404.8103201     t=   138533.9
Qu      35011 E=     -396.2556775483 steps=  607 RMS= 0.99789E-03 Markov E=    -404.8103201     t=   138535.9
Qu      35012 E=     -396.8772711162 steps=  497 RMS= 0.90959E-03 Markov E=    -404.8103201     t=   138537.4
Qu      35013 E=     -392.7249476401 steps=  600 RMS= 0.91582E-03 Markov E=    -404.8103201     t=   138539.4
Qu      35014 E=     -396.8773567324 steps=  532 RMS= 0.90723E-03 Markov E=    -404.8103201     t=   138541.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35015  did not converge
Qu      35015 E=      730.3074082210 steps=  136 RMS=  7153.8     Markov E=    -404.8103201     t=   138542.1
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      35016 E=     -404.8103172899 steps=  431 RMS= 0.99399E-03 Markov E=    -404.8103201     t=   138543.4
Qu      35017 E=     -396.6121703792 steps=  401 RMS= 0.95760E-03 Markov E=    -404.8103173     t=   138544.5
Qu      35018 E=     -396.6122409834 steps=  570 RMS= 0.91946E-03 Markov E=    -404.8103173     t=   138546.3
Qu      35019 E=     -396.6121657708 steps=  431 RMS= 0.97915E-03 Markov E=    -404.8103173     t=   138547.5
Qu      35020 E=     -396.8772558912 steps=  480 RMS= 0.93772E-03 Markov E=    -404.8103173     t=   138549.0
Qu      35021 E=     -389.0279479994 steps=  612 RMS= 0.83557E-03 Markov E=    -404.8103173     t=   138551.0
Qu      35022 E=     -396.8769976938 steps=  464 RMS= 0.89363E-03 Markov E=    -404.8103173     t=   138552.3
Qu      35023 E=     -389.7794165378 steps=  542 RMS= 0.86623E-03 Markov E=    -404.8103173     t=   138554.0
Qu      35024 E=     -396.8772820418 steps=  472 RMS= 0.94576E-03 Markov E=    -404.8103173     t=   138555.5
Qu      35025 E=     -396.6121766483 steps=  512 RMS= 0.88427E-03 Markov E=    -404.8103173     t=   138557.0
Qu      35026 E=     -397.0168206582 steps=  767 RMS= 0.77513E-03 Markov E=    -404.8103173     t=   138559.7
Qu      35027 E=     -389.6677048718 steps=  640 RMS= 0.79990E-03 Markov E=    -404.8103173     t=   138561.9
Qu      35028 E=     1560.3909052093 steps=  937 RMS= 0.95655E-03 Markov E=    -404.8103173     t=   138565.4
Qu      35029 E=     -404.8103113573 steps=  351 RMS= 0.84481E-03 Markov E=    -404.8103173     t=   138566.3
Qu      35030 E=     -394.3142364145 steps=  439 RMS= 0.79925E-03 Markov E=    -404.8103114     t=   138567.6
Qu      35031 E=     -404.1547304872 steps=  572 RMS= 0.85057E-03 Markov E=    -404.8103114     t=   138569.4
Qu      35032 E=     -404.8103171156 steps=  359 RMS= 0.93701E-03 Markov E=    -404.8103114     t=   138570.3
Qu      35033 E=     -397.0353895461 steps=  763 RMS= 0.89072E-03 Markov E=    -404.8103171     t=   138572.9
Qu      35034 E=     -404.8103114571 steps=  355 RMS= 0.84200E-03 Markov E=    -404.8103171     t=   138573.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35035  did not converge
Qu      35035 E=   988322.3338486879 steps= 8789 RMS= 0.19343E-01 Markov E=    -404.8103115     t=   138614.5
Qu      35036 E=     -404.8102689003 steps=  337 RMS= 0.97928E-03 Markov E=    -404.8103115     t=   138615.4
Qu      35037 E=     -396.9083211943 steps=  641 RMS= 0.81994E-03 Markov E=    -404.8102689     t=   138617.5
Qu      35038 E=     -396.8771744079 steps=  641 RMS= 0.72527E-03 Markov E=    -404.8102689     t=   138619.6
Qu      35039 E=     -404.8103344405 steps=  395 RMS= 0.82499E-03 Markov E=    -404.8102689     t=   138620.7
Qu      35040 E=     -404.8103162532 steps=  340 RMS= 0.93128E-03 Markov E=    -404.8103344     t=   138621.5
Qu      35041 E=     -379.7531152175 steps=  631 RMS= 0.99060E-03 Markov E=    -404.8103163     t=   138623.7
Qu      35042 E=     -404.8306551086 steps=  744 RMS= 0.63203E-03 Markov E=    -404.8103163     t=   138626.2
Qu      35043 E=     -387.7938424934 steps=  828 RMS= 0.74373E-03 Markov E=    -404.8306551     t=   138629.1
Qu      35044 E=     -404.8103201610 steps=  446 RMS= 0.99567E-03 Markov E=    -404.8306551     t=   138630.3
Qu      35045 E=     -396.8771855574 steps=  666 RMS= 0.97058E-03 Markov E=    -404.8103202     t=   138632.6
Qu      35046 E=     -404.8102872226 steps=  346 RMS= 0.94540E-03 Markov E=    -404.8103202     t=   138633.5
Qu      35047 E=     -396.8772636516 steps=  471 RMS= 0.82402E-03 Markov E=    -404.8102872     t=   138634.9
Qu      35048 E=     2988.7675618205 steps=  652 RMS= 0.93310E-03 Markov E=    -404.8102872     t=   138637.1
Qu      35049 E=     -404.8103309546 steps=  406 RMS= 0.99570E-03 Markov E=    -404.8102872     t=   138638.2
Qu      35050 E=     -396.8773025063 steps=  516 RMS= 0.84292E-03 Markov E=    -404.8103310     t=   138639.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      35051 E=     -396.6121486496 steps=  451 RMS= 0.91459E-03 Markov E=    -404.8103310     t=   138641.1
Qu      35052 E=     -396.6121663292 steps=  332 RMS= 0.93852E-03 Markov E=    -404.8103310     t=   138641.9
Qu      35053 E=     -379.1142173654 steps=  954 RMS= 0.89816E-03 Markov E=    -404.8103310     t=   138645.4
Qu      35054 E=     -398.6216061047 steps=  470 RMS= 0.92843E-03 Markov E=    -404.8103310     t=   138646.8
Qu      35055 E=     -396.8772722617 steps=  453 RMS= 0.84467E-03 Markov E=    -404.8103310     t=   138648.1
Qu      35056 E=     -385.0606406031 steps=  631 RMS= 0.95052E-03 Markov E=    -404.8103310     t=   138650.1
Qu      35057 E=     -396.8831571537 steps=  733 RMS= 0.81667E-03 Markov E=    -404.8103310     t=   138652.7
Qu      35058 E=     -404.8103286855 steps=  442 RMS= 0.84512E-03 Markov E=    -404.8103310     t=   138653.9
Qu      35059 E=     2968.5190198893 steps=  823 RMS= 0.90514E-03 Markov E=    -404.8103287     t=   138656.9
Qu      35060 E=     -396.3260703791 steps=  672 RMS= 0.73576E-03 Markov E=    -404.8103287     t=   138659.2
Qu      35061 E=     -396.6121792213 steps=  424 RMS= 0.98014E-03 Markov E=    -404.8103287     t=   138660.4
Qu      35062 E=     -384.4197101245 steps=  480 RMS= 0.95047E-03 Markov E=    -404.8103287     t=   138661.8
Qu      35063 E=     -393.0640169769 steps=  522 RMS= 0.96304E-03 Markov E=    -404.8103287     t=   138663.4
Qu      35064 E=     -396.9841789527 steps=  792 RMS= 0.54336E-03 Markov E=    -404.8103287     t=   138666.1
Qu      35065 E=     -404.8103269859 steps=  358 RMS= 0.95413E-03 Markov E=    -404.8103287     t=   138667.1
Qu      35066 E=     -394.3370844272 steps=  882 RMS= 0.94845E-03 Markov E=    -404.8103270     t=   138670.1
Qu      35067 E=     -396.6121494428 steps=  476 RMS= 0.86218E-03 Markov E=    -404.8103270     t=   138671.5
Qu      35068 E=     -404.8151590224 steps=  458 RMS= 0.90628E-03 Markov E=    -404.8103270     t=   138672.8
Qu      35069 E=     -379.4924165599 steps=  590 RMS= 0.85508E-03 Markov E=    -404.8151590     t=   138674.7
Qu      35070 E=     -386.2317567227 steps=  759 RMS= 0.90350E-03 Markov E=    -404.8151590     t=   138677.4
Qu      35071 E=     -397.8447518504 steps=  423 RMS= 0.89046E-03 Markov E=    -404.8151590     t=   138678.6
Qu      35072 E=     -404.8102822403 steps=  333 RMS= 0.93763E-03 Markov E=    -404.8151590     t=   138679.4
Qu      35073 E=     -404.8103332556 steps=  409 RMS= 0.99045E-03 Markov E=    -404.8102822     t=   138680.5
Qu      35074 E=     -396.8772918427 steps=  814 RMS= 0.92827E-03 Markov E=    -404.8103333     t=   138683.5
Qu      35075 E=     -404.8103173986 steps=  410 RMS= 0.92829E-03 Markov E=    -404.8103333     t=   138684.6
Qu      35076 E=     -404.8103323286 steps=  420 RMS= 0.83423E-03 Markov E=    -404.8103174     t=   138685.8
Qu      35077 E=     -396.8772963668 steps=  557 RMS= 0.76791E-03 Markov E=    -404.8103323     t=   138687.6
Qu      35078 E=     -404.8102662846 steps=  319 RMS= 0.98937E-03 Markov E=    -404.8103323     t=   138688.4
Qu      35079 E=     -396.8771159858 steps=  382 RMS= 0.95416E-03 Markov E=    -404.8102663     t=   138689.4
Qu      35080 E=     -396.8772766185 steps=  486 RMS= 0.81736E-03 Markov E=    -404.8102663     t=   138690.8
Qu      35081 E=     -396.6121778882 steps=  481 RMS= 0.91516E-03 Markov E=    -404.8102663     t=   138692.2
Qu      35082 E=     -404.8103176337 steps=  466 RMS= 0.86236E-03 Markov E=    -404.8102663     t=   138693.6
Qu      35083 E=     -396.0228102290 steps=  531 RMS= 0.94869E-03 Markov E=    -404.8103176     t=   138695.2
Qu      35084 E=     -404.8103041140 steps=  391 RMS= 0.98032E-03 Markov E=    -404.8103176     t=   138696.3
Qu      35085 E=     -396.8773041140 steps=  539 RMS= 0.93220E-03 Markov E=    -404.8103041     t=   138698.0
Qu      35086 E=     -404.8103156007 steps=  407 RMS= 0.91960E-03 Markov E=    -404.8103041     t=   138699.1
Qu      35087 E=     -404.8103268526 steps=  451 RMS= 0.97095E-03 Markov E=    -404.8103156     t=   138700.4
Qu      35088 E=     -393.3535741596 steps=  463 RMS= 0.73168E-03 Markov E=    -404.8103269     t=   138701.7
Qu      35089 E=     -404.8102902090 steps=  336 RMS= 0.92069E-03 Markov E=    -404.8103269     t=   138702.6
Qu      35090 E=     -392.2079934681 steps=  626 RMS= 0.91336E-03 Markov E=    -404.8102902     t=   138704.7
Qu      35091 E=     -396.8772620823 steps=  496 RMS= 0.84795E-03 Markov E=    -404.8102902     t=   138706.2
Qu      35092 E=     -404.8103267894 steps=  402 RMS= 0.93100E-03 Markov E=    -404.8102902     t=   138707.3
Qu      35093 E=     -396.8772948926 steps=  582 RMS= 0.79580E-03 Markov E=    -404.8103268     t=   138709.2
Qu      35094 E=     -394.7698731451 steps=  677 RMS= 0.60787E-03 Markov E=    -404.8103268     t=   138711.4
Qu      35095 E=     -396.8622224970 steps=  782 RMS= 0.62081E-03 Markov E=    -404.8103268     t=   138714.1
Qu      35096 E=     -390.5476583128 steps=  721 RMS= 0.82798E-03 Markov E=    -404.8103268     t=   138716.7
Qu      35097 E=     -404.8103140474 steps=  404 RMS= 0.93069E-03 Markov E=    -404.8103268     t=   138717.8
Qu      35098 E=     -396.5843130103 steps=  935 RMS= 0.72567E-03 Markov E=    -404.8103140     t=   138721.2
Qu      35099 E=     -385.8342894653 steps=  869 RMS= 0.77140E-03 Markov E=    -404.8103140     t=   138724.4
Qu      35100 E=     -404.8103209388 steps=  370 RMS= 0.89924E-03 Markov E=    -404.8103140     t=   138725.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      35101 E=     -388.4140628592 steps=  598 RMS= 0.98109E-03 Markov E=    -404.8103209     t=   138727.4
Qu      35102 E=     -404.8103136671 steps=  357 RMS= 0.96237E-03 Markov E=    -404.8103209     t=   138728.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35103  did not converge
Qu      35103 E= 44720360.9981102800 steps= 3189 RMS=  1.3657     Markov E=    -404.8103137     t=   138743.4
Qu      35104 E=     -404.8191507238 steps=  559 RMS= 0.93886E-03 Markov E=    -404.8103137     t=   138745.2
Qu      35105 E=     -386.6139001237 steps=  795 RMS= 0.86476E-03 Markov E=    -404.8191507     t=   138748.0
Qu      35106 E=     -404.8103277788 steps=  453 RMS= 0.96660E-03 Markov E=    -404.8191507     t=   138749.3
Qu      35107 E=     -404.8103212990 steps=  407 RMS= 0.96741E-03 Markov E=    -404.8103278     t=   138750.5
Qu      35108 E=     -393.7774126926 steps=  425 RMS= 0.89689E-03 Markov E=    -404.8103213     t=   138751.7
Qu      35109 E=     -404.8190143226 steps=  624 RMS= 0.78628E-03 Markov E=    -404.8103213     t=   138753.7
Qu      35110 E=     -396.8773385284 steps=  536 RMS= 0.93231E-03 Markov E=    -404.8190143     t=   138755.4
Qu      35111 E=     -404.8103147009 steps=  316 RMS= 0.91762E-03 Markov E=    -404.8190143     t=   138756.2
Qu      35112 E=     -396.8772839412 steps=  466 RMS= 0.96048E-03 Markov E=    -404.8103147     t=   138757.5
Qu      35113 E=     -391.2212534208 steps=  452 RMS= 0.82056E-03 Markov E=    -404.8103147     t=   138758.8
Qu      35114 E=     -391.6909471834 steps=  633 RMS= 0.98682E-03 Markov E=    -404.8103147     t=   138761.0
Qu      35115 E=     -394.8683228143 steps=  468 RMS= 0.94038E-03 Markov E=    -404.8103147     t=   138762.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35116  did not converge
Qu      35116 E=     -385.5312614127 steps=  994 RMS= 0.15670E-02 Markov E=    -404.8103147     t=   138766.2
Qu      35117 E=     -394.8913699417 steps=  930 RMS= 0.97353E-03 Markov E=    -404.8103147     t=   138769.4
Qu      35118 E=     -396.8772714066 steps=  456 RMS= 0.84786E-03 Markov E=    -404.8103147     t=   138770.8
Qu      35119 E=     -404.8102740305 steps=  464 RMS= 0.81756E-03 Markov E=    -404.8103147     t=   138772.1
Qu      35120 E=     -404.8103126754 steps=  376 RMS= 0.86720E-03 Markov E=    -404.8102740     t=   138773.1
Qu      35121 E=     -395.3300374959 steps=  570 RMS= 0.94184E-03 Markov E=    -404.8103127     t=   138775.0
Qu      35122 E=     -388.8900422451 steps=  688 RMS= 0.94059E-03 Markov E=    -404.8103127     t=   138777.4
Qu      35123 E=     -396.9128937843 steps=  831 RMS= 0.86155E-03 Markov E=    -404.8103127     t=   138780.3
Qu      35124 E=     -396.8772318427 steps=  712 RMS= 0.91694E-03 Markov E=    -404.8103127     t=   138782.8
Qu      35125 E=     -381.4039253229 steps=  819 RMS= 0.96085E-03 Markov E=    -404.8103127     t=   138785.7
Qu      35126 E=     -394.8682417451 steps=  315 RMS= 0.98441E-03 Markov E=    -404.8103127     t=   138786.5
Qu      35127 E=     -404.8103243908 steps=  380 RMS= 0.78685E-03 Markov E=    -404.8103127     t=   138787.5
Qu      35128 E=     -396.8772771502 steps=  608 RMS= 0.76982E-03 Markov E=    -404.8103244     t=   138789.5
Qu      35129 E=     -393.7136225370 steps=  454 RMS= 0.77851E-03 Markov E=    -404.8103244     t=   138790.8
Qu      35130 E=     -396.8772505162 steps=  504 RMS= 0.91636E-03 Markov E=    -404.8103244     t=   138792.3
Qu      35131 E=     -390.9535733950 steps=  473 RMS= 0.58725E-03 Markov E=    -404.8103244     t=   138793.7
Qu      35132 E=     -404.8103162954 steps=  388 RMS= 0.98567E-03 Markov E=    -404.8103244     t=   138794.8
Qu      35133 E=     -404.8103139357 steps=  375 RMS= 0.86695E-03 Markov E=    -404.8103163     t=   138795.8
Qu      35134 E=     -396.6121432127 steps=  435 RMS= 0.90335E-03 Markov E=    -404.8103139     t=   138797.0
Qu      35135 E=     -396.6121726467 steps=  453 RMS= 0.99845E-03 Markov E=    -404.8103139     t=   138798.4
Qu      35136 E=     -385.8735698007 steps=  626 RMS= 0.88402E-03 Markov E=    -404.8103139     t=   138800.4
Qu      35137 E=     -404.8103319714 steps=  398 RMS= 0.80699E-03 Markov E=    -404.8103139     t=   138801.5
Qu      35138 E=     -394.7665233678 steps=  896 RMS= 0.83516E-03 Markov E=    -404.8103320     t=   138804.7
Qu      35139 E=     -404.8103022963 steps=  398 RMS= 0.99967E-03 Markov E=    -404.8103320     t=   138805.8
Qu      35140 E=     -404.8103336674 steps=  537 RMS= 0.65225E-03 Markov E=    -404.8103023     t=   138807.5
Qu      35141 E=     -396.8772303669 steps=  494 RMS= 0.81295E-03 Markov E=    -404.8103337     t=   138809.0
Qu      35142 E=     -396.8772398568 steps=  552 RMS= 0.79169E-03 Markov E=    -404.8103337     t=   138810.7
Qu      35143 E=     -396.8772706995 steps=  435 RMS= 0.91925E-03 Markov E=    -404.8103337     t=   138811.9
Qu      35144 E=     -396.8765800356 steps=  517 RMS= 0.87415E-03 Markov E=    -404.8103337     t=   138813.5
Qu      35145 E=     -404.8102949140 steps=  612 RMS= 0.76725E-03 Markov E=    -404.8103337     t=   138815.5
Qu      35146 E=     -404.8103160993 steps=  389 RMS= 0.95731E-03 Markov E=    -404.8102949     t=   138816.6
Qu      35147 E=     -404.8103303342 steps=  513 RMS= 0.98607E-03 Markov E=    -404.8103161     t=   138818.1
Qu      35148 E=     -404.8102746851 steps=  456 RMS= 0.86402E-03 Markov E=    -404.8103303     t=   138819.5
Qu      35149 E=     -396.6157955162 steps=  706 RMS= 0.99785E-03 Markov E=    -404.8102747     t=   138821.8
Qu      35150 E=     -404.8103294578 steps=  412 RMS= 0.90822E-03 Markov E=    -404.8102747     t=   138823.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      35151 E=     -404.8103149971 steps=  439 RMS= 0.94624E-03 Markov E=    -404.8103295     t=   138824.2
Qu      35152 E=     -404.8102224931 steps=  607 RMS= 0.97514E-03 Markov E=    -404.8103150     t=   138826.2
Qu      35153 E=     -396.8772850010 steps=  722 RMS= 0.68114E-03 Markov E=    -404.8102225     t=   138828.7
Qu      35154 E=     -396.9523226280 steps=  812 RMS= 0.80791E-03 Markov E=    -404.8102225     t=   138831.5
Qu      35155 E=     -404.9113015237 steps=  691 RMS= 0.77086E-03 Markov E=    -404.8102225     t=   138833.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35156  did not converge
Qu      35156 E=     -396.8996358437 steps=  977 RMS= 0.14270E-01 Markov E=    -404.9113015     t=   138837.6
Qu      35157 E=     -390.8178217219 steps=  648 RMS= 0.85566E-03 Markov E=    -404.9113015     t=   138839.8
Qu      35158 E=     -385.4210314309 steps=  745 RMS= 0.82220E-03 Markov E=    -404.9113015     t=   138842.4
Qu      35159 E=     -396.8971714732 steps=  911 RMS= 0.75158E-03 Markov E=    -404.9113015     t=   138845.8
Qu      35160 E=     -396.6217631543 steps=  814 RMS= 0.92650E-03 Markov E=    -404.9113015     t=   138848.6
WARNING - Quench   35161  did not converge
Qu      35161 E=   966987.4542970491 steps=10000 RMS=  5.8797     Markov E=    -404.9113015     t=   138894.2
Qu      35162 E=     -396.9159383020 steps=  873 RMS= 0.52251E-03 Markov E=    -404.9113015     t=   138897.4
Qu      35163 E=     -396.8772220895 steps=  630 RMS= 0.97633E-03 Markov E=    -404.9113015     t=   138899.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35164  did not converge
Qu      35164 E=     -396.8781050915 steps=  990 RMS= 0.25917E-02 Markov E=    -404.9113015     t=   138903.4
Qu      35165 E=     -395.3300410324 steps=  560 RMS= 0.89197E-03 Markov E=    -404.9113015     t=   138905.1
Qu      35166 E=     -404.8103100787 steps=  513 RMS= 0.96601E-03 Markov E=    -404.9113015     t=   138906.7
Qu      35167 E=     -404.7239872850 steps= 1203 RMS= 0.94260E-03 Markov E=    -404.8103101     t=   138911.3
Qu      35168 E=     -397.4952648861 steps=  902 RMS= 0.90564E-03 Markov E=    -404.7239873     t=   138914.6
Qu      35169 E=     2966.7097841703 steps=  830 RMS= 0.96861E-03 Markov E=    -404.7239873     t=   138917.6
Qu      35170 E=     -399.0392543173 steps=  390 RMS= 0.92655E-03 Markov E=    -404.7239873     t=   138918.6
Qu      35171 E=     -397.4968472205 steps=  618 RMS= 0.66165E-03 Markov E=    -404.7239873     t=   138920.7
Qu      35172 E=     -398.6216042421 steps=  551 RMS= 0.87526E-03 Markov E=    -404.7239873     t=   138922.4
Qu      35173 E=     -404.7239653832 steps=  406 RMS= 0.95703E-03 Markov E=    -404.7239873     t=   138923.5
WARNING - Quench   35174  did not converge
Qu      35174 E=  1029143.5761242500 steps=10000 RMS=  1.8734     Markov E=    -404.7239654     t=   138969.1
Qu      35175 E=     -397.4967851825 steps=  587 RMS= 0.96676E-03 Markov E=    -404.7239654     t=   138971.0
Qu      35176 E=     -404.7239864477 steps=  496 RMS= 0.85644E-03 Markov E=    -404.7239654     t=   138972.5
Qu      35177 E=     -383.3685698730 steps=  976 RMS= 0.90630E-03 Markov E=    -404.7239864     t=   138976.1
Qu      35178 E=     -389.8985387219 steps=  860 RMS= 0.88356E-03 Markov E=    -404.7239864     t=   138979.2
Qu      35179 E=     -389.3388897249 steps=  747 RMS= 0.85405E-03 Markov E=    -404.7239864     t=   138981.8
Qu      35180 E=     -385.0936698071 steps=  852 RMS= 0.50771E-03 Markov E=    -404.7239864     t=   138984.8
Qu      35181 E=     -398.6215073649 steps=  657 RMS= 0.88036E-03 Markov E=    -404.7239864     t=   138987.0
Qu      35182 E=     -398.6214792184 steps=  538 RMS= 0.98441E-03 Markov E=    -404.7239864     t=   138988.7
Qu      35183 E=     -398.6284156087 steps=  682 RMS= 0.75327E-03 Markov E=    -404.7239864     t=   138991.0
Qu      35184 E=     -404.7239688480 steps=  389 RMS= 0.95264E-03 Markov E=    -404.7239864     t=   138992.1
Qu      35185 E=     -394.0840055644 steps=  612 RMS= 0.99343E-03 Markov E=    -404.7239688     t=   138994.1
Qu      35186 E=     -397.4975104322 steps=  661 RMS= 0.80954E-03 Markov E=    -404.7239688     t=   138996.3
Qu      35187 E=     -397.4968129097 steps=  497 RMS= 0.97429E-03 Markov E=    -404.7239688     t=   138997.7
Qu      35188 E=     2961.6286582768 steps= 1286 RMS= 0.72588E-03 Markov E=    -404.7239688     t=   139002.8
Qu      35189 E=     -396.2557324745 steps=  530 RMS= 0.87421E-03 Markov E=    -404.7239688     t=   139004.4
Qu      35190 E=     -385.7323405993 steps=  803 RMS= 0.81857E-03 Markov E=    -404.7239688     t=   139007.3
Qu      35191 E=     -404.7239173959 steps=  578 RMS= 0.80049E-03 Markov E=    -404.7239688     t=   139009.2
Qu      35192 E=     -398.9429884542 steps=  929 RMS= 0.82559E-03 Markov E=    -404.7239174     t=   139012.5
Qu      35193 E=     -396.1512668367 steps=  772 RMS= 0.85535E-03 Markov E=    -404.7239174     t=   139015.3
Qu      35194 E=     -404.7239993180 steps=  415 RMS= 0.97170E-03 Markov E=    -404.7239174     t=   139016.4
Qu      35195 E=     -398.6215677862 steps=  635 RMS= 0.71217E-03 Markov E=    -404.7239993     t=   139018.6
Qu      35196 E=     -398.6215680368 steps=  598 RMS= 0.82655E-03 Markov E=    -404.7239993     t=   139020.5
Qu      35197 E=     -376.2736547364 steps=  667 RMS= 0.84050E-03 Markov E=    -404.7239993     t=   139022.8
Qu      35198 E=     -398.6215786794 steps=  617 RMS= 0.76250E-03 Markov E=    -404.7239993     t=   139024.9
Qu      35199 E=     -398.6666063619 steps=  919 RMS= 0.62411E-03 Markov E=    -404.7239993     t=   139028.2
Qu      35200 E=     -389.5322161725 steps=  682 RMS= 0.94942E-03 Markov E=    -404.7239993     t=   139030.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      35201 E=     -404.7239663398 steps=  505 RMS= 0.91005E-03 Markov E=    -404.7239993     t=   139032.1
Qu      35202 E=     -392.2139541701 steps=  864 RMS= 0.75263E-03 Markov E=    -404.7239663     t=   139035.3
Qu      35203 E=     -397.4967825632 steps=  677 RMS= 0.99644E-03 Markov E=    -404.7239663     t=   139037.6
Qu      35204 E=     -404.7239882114 steps=  401 RMS= 0.86745E-03 Markov E=    -404.7239663     t=   139038.7
Qu      35205 E=     -397.4968288297 steps=  464 RMS= 0.91804E-03 Markov E=    -404.7239882     t=   139040.1
Qu      35206 E=     -404.7238395514 steps=  647 RMS= 0.80683E-03 Markov E=    -404.7239882     t=   139042.3
WARNING - Quench   35207  did not converge
Qu      35207 E=   940726.2570479527 steps=10000 RMS=  3.9768     Markov E=    -404.7238396     t=   139087.2
WARNING - Quench   35208  did not converge
Qu      35208 E=  1061143.8966794010 steps=10000 RMS=  1.4599     Markov E=    -404.7238396     t=   139133.0
Qu      35209 E=     -391.1100257519 steps=  471 RMS= 0.93404E-03 Markov E=    -404.7238396     t=   139134.4
Qu      35210 E=     -401.1717882036 steps=  475 RMS= 0.88879E-03 Markov E=    -404.7238396     t=   139135.9
Qu      35211 E=     -395.3519830848 steps=  552 RMS= 0.65471E-03 Markov E=    -404.7238396     t=   139137.6
Qu      35212 E=     -398.5319590610 steps=  820 RMS= 0.76785E-03 Markov E=    -404.7238396     t=   139140.6
Qu      35213 E=     -397.6090987751 steps=  778 RMS= 0.93019E-03 Markov E=    -404.7238396     t=   139143.3
Qu      35214 E=     -383.0832501573 steps=  611 RMS= 0.92390E-03 Markov E=    -404.7238396     t=   139145.3
Qu      35215 E=     -392.6479360737 steps=  508 RMS= 0.92695E-03 Markov E=    -404.7238396     t=   139146.9
Qu      35216 E=     -404.7239668527 steps=  393 RMS= 0.81090E-03 Markov E=    -404.7238396     t=   139147.9
Qu      35217 E=     -406.1906718603 steps=  807 RMS= 0.68636E-03 Markov E=    -404.7239669     t=   139150.8
Qu      35218 E=     -400.3318741756 steps=  572 RMS= 0.99267E-03 Markov E=    -406.1906719     t=   139152.7
Qu      35219 E=     -401.0385096499 steps=  475 RMS= 0.91675E-03 Markov E=    -406.1906719     t=   139154.1
Qu      35220 E=     -390.5115370385 steps=  655 RMS= 0.99742E-03 Markov E=    -406.1906719     t=   139156.3
Qu      35221 E=     -402.8125264506 steps=  991 RMS= 0.87387E-03 Markov E=    -406.1906719     t=   139160.0
Qu      35222 E=     -401.0390687902 steps=  684 RMS= 0.97153E-03 Markov E=    -406.1906719     t=   139162.3
Qu      35223 E=     -388.7995373205 steps=  594 RMS= 0.90257E-03 Markov E=    -406.1906719     t=   139164.3
Qu      35224 E=     -406.1906669874 steps=  372 RMS= 0.94936E-03 Markov E=    -406.1906719     t=   139165.3
WARNING - Quench   35225  did not converge
Qu      35225 E=   559450.6157681970 steps=10000 RMS= 0.73894     Markov E=    -406.1906670     t=   139209.7
Qu      35226 E=     -400.3318942308 steps=  629 RMS= 0.92308E-03 Markov E=    -406.1906670     t=   139211.8
Qu      35227 E=     -402.8147434152 steps=  838 RMS= 0.93799E-03 Markov E=    -406.1906670     t=   139214.8
Qu      35228 E=     -393.3280213144 steps=  503 RMS= 0.68885E-03 Markov E=    -406.1906670     t=   139216.3
Qu      35229 E=     -401.0386523556 steps=  726 RMS= 0.83033E-03 Markov E=    -406.1906670     t=   139218.8
Qu      35230 E=     -403.0467305532 steps=  794 RMS= 0.87462E-03 Markov E=    -406.1906670     t=   139221.6
Qu      35231 E=     -385.1419810743 steps=  527 RMS= 0.72036E-03 Markov E=    -403.0467306     t=   139223.2
Qu      35232 E=     -387.0853964569 steps=  945 RMS= 0.67751E-03 Markov E=    -403.0467306     t=   139226.7
Qu      35233 E=     -394.0885541447 steps=  771 RMS= 0.99189E-03 Markov E=    -403.0467306     t=   139229.4
Qu      35234 E=     -402.4266996632 steps=  509 RMS= 0.81508E-03 Markov E=    -403.0467306     t=   139231.0
Qu      35235 E=     -402.4266557207 steps=  433 RMS= 0.94544E-03 Markov E=    -402.4266997     t=   139232.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35236  did not converge
Qu      35236 E=  1971338.1616079420 steps= 9065 RMS= 0.96568E-02 Markov E=    -402.4266557     t=   139273.6
Qu      35237 E=     -401.8529141435 steps=  791 RMS= 0.96675E-03 Markov E=    -402.4266557     t=   139276.4
WARNING - Quench   35238  did not converge
Qu      35238 E=   388553.9153290612 steps=10000 RMS= 0.12404     Markov E=    -401.8529141     t=   139322.5
Qu      35239 E=     -402.4266184931 steps=  474 RMS= 0.98534E-03 Markov E=    -401.8529141     t=   139323.9
Qu      35240 E=     -399.2469498878 steps=  490 RMS= 0.86028E-03 Markov E=    -402.4266185     t=   139325.4
Qu      35241 E=     -400.8313192361 steps=  490 RMS= 0.82298E-03 Markov E=    -399.2469499     t=   139326.8
Qu      35242 E=     -397.5942806198 steps=  468 RMS= 0.99087E-03 Markov E=    -400.8313192     t=   139328.2
Qu      35243 E=     -386.4349845075 steps=  465 RMS= 0.78774E-03 Markov E=    -400.8313192     t=   139329.6
Qu      35244 E=     -402.8234484927 steps=  746 RMS= 0.96976E-03 Markov E=    -400.8313192     t=   139332.2
Qu      35245 E=     -402.8124756581 steps=  365 RMS= 0.92326E-03 Markov E=    -402.8234485     t=   139333.1
Qu      35246 E=     -402.8125950585 steps=  513 RMS= 0.67174E-03 Markov E=    -402.8124757     t=   139334.7
Qu      35247 E=     -407.0368379805 steps=  609 RMS= 0.95075E-03 Markov E=    -402.8125951     t=   139336.7
Qu      35248 E=     -382.9223768294 steps=  961 RMS= 0.75820E-03 Markov E=    -407.0368380     t=   139340.2
Qu      35249 E=     -402.8126071179 steps=  521 RMS= 0.93094E-03 Markov E=    -407.0368380     t=   139341.9
Qu      35250 E=     -389.0835997897 steps=  770 RMS= 0.84852E-03 Markov E=    -407.0368380     t=   139344.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      35251 E=     -399.9001545190 steps=  464 RMS= 0.87733E-03 Markov E=    -407.0368380     t=   139346.0
Qu      35252 E=     -402.8125803397 steps=  611 RMS= 0.97524E-03 Markov E=    -407.0368380     t=   139348.0
Qu      35253 E=     -402.8125693908 steps=  615 RMS= 0.90751E-03 Markov E=    -407.0368380     t=   139350.1
Qu      35254 E=     -402.8125271747 steps=  953 RMS= 0.99507E-03 Markov E=    -407.0368380     t=   139353.6
Qu      35255 E=     -402.8125986964 steps=  512 RMS= 0.99306E-03 Markov E=    -407.0368380     t=   139355.2
Qu      35256 E=     -395.1421766610 steps=  786 RMS= 0.70521E-03 Markov E=    -407.0368380     t=   139358.1
Qu      35257 E=     -395.9187247015 steps=  523 RMS= 0.70836E-03 Markov E=    -407.0368380     t=   139359.7
Qu      35258 E=     -402.8126306899 steps=  669 RMS= 0.98930E-03 Markov E=    -407.0368380     t=   139361.9
Qu      35259 E=     -407.0368455827 steps=  419 RMS= 0.95789E-03 Markov E=    -407.0368380     t=   139363.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35260  did not converge
Qu      35260 E=     -407.1136027651 steps=  985 RMS= 0.22181E-02 Markov E=    -407.0368456     t=   139366.9
Qu      35261 E=     3279.9905419097 steps=  810 RMS= 0.89459E-03 Markov E=    -407.1136028     t=   139369.7
Qu      35262 E=     -407.1136084803 steps=  503 RMS= 0.77482E-03 Markov E=    -407.1136028     t=   139371.2
Qu      35263 E=     -399.7569823563 steps=  854 RMS= 0.97268E-03 Markov E=    -407.1136085     t=   139374.4
Qu      35264 E=     -401.3452036374 steps=  690 RMS= 0.92505E-03 Markov E=    -407.1136085     t=   139376.7
Qu      35265 E=     -407.1136066038 steps=  375 RMS= 0.89274E-03 Markov E=    -407.1136085     t=   139377.8
Qu      35266 E=     -407.1135859651 steps=  434 RMS= 0.89960E-03 Markov E=    -407.1136066     t=   139379.0
Qu      35267 E=     -388.4689788575 steps=  624 RMS= 0.82018E-03 Markov E=    -407.1135860     t=   139381.1
Qu      35268 E=     -402.4267242371 steps=  673 RMS= 0.92142E-03 Markov E=    -407.1135860     t=   139383.4
Qu      35269 E=     -396.6121771743 steps=  533 RMS= 0.78232E-03 Markov E=    -407.1135860     t=   139385.0
Qu      35270 E=     -407.1135974624 steps=  358 RMS= 0.82321E-03 Markov E=    -407.1135860     t=   139386.0
Qu      35271 E=     -394.8732549435 steps=  898 RMS= 0.91281E-03 Markov E=    -407.1135975     t=   139389.1
Qu      35272 E=     -394.4491863661 steps=  340 RMS= 0.96912E-03 Markov E=    -407.1135975     t=   139389.9
Qu      35273 E=     -383.1071300703 steps=  548 RMS= 0.95644E-03 Markov E=    -407.1135975     t=   139391.7
Qu      35274 E=     -390.6952187001 steps=  512 RMS= 0.92430E-03 Markov E=    -407.1135975     t=   139393.3
Qu      35275 E=     -404.8103284010 steps=  472 RMS= 0.95065E-03 Markov E=    -407.1135975     t=   139394.7
Qu      35276 E=     -407.1136164476 steps=  451 RMS= 0.97642E-03 Markov E=    -407.1135975     t=   139396.0
Qu      35277 E=     -406.9711851751 steps=  426 RMS= 0.90168E-03 Markov E=    -407.1136164     t=   139397.2
Qu      35278 E=     -407.0368291089 steps=  473 RMS= 0.93096E-03 Markov E=    -406.9711852     t=   139398.6
Qu      35279 E=     -402.8126025306 steps=  544 RMS= 0.93890E-03 Markov E=    -407.0368291     t=   139400.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35280  did not converge
Qu      35280 E=  1971329.6410723640 steps= 9163 RMS= 0.40779E-01 Markov E=    -407.0368291     t=   139441.8
Qu      35281 E=     -392.7303468528 steps=  732 RMS= 0.78785E-03 Markov E=    -407.0368291     t=   139444.3
Qu      35282 E=     -402.8125954542 steps=  481 RMS= 0.99753E-03 Markov E=    -407.0368291     t=   139445.8
Qu      35283 E=     -402.8125763571 steps=  667 RMS= 0.76130E-03 Markov E=    -407.0368291     t=   139448.1
Qu      35284 E=     -407.0368283247 steps=  338 RMS= 0.91452E-03 Markov E=    -407.0368291     t=   139449.0
Qu      35285 E=     -407.1136141011 steps=  432 RMS= 0.96117E-03 Markov E=    -407.0368283     t=   139450.2
Qu      35286 E=     -407.0368384610 steps=  507 RMS= 0.99551E-03 Markov E=    -407.1136141     t=   139451.8
Qu      35287 E=     -400.1954652679 steps=  514 RMS= 0.78166E-03 Markov E=    -407.0368385     t=   139453.4
Qu      35288 E=     -407.0368273951 steps=  520 RMS= 0.97099E-03 Markov E=    -407.0368385     t=   139455.0
Qu      35289 E=     -407.1136096997 steps=  456 RMS= 0.84276E-03 Markov E=    -407.0368274     t=   139456.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35290  did not converge
Qu      35290 E=   557871.0270931774 steps= 6615 RMS= 0.41554E-02 Markov E=    -407.1136097     t=   139486.8
Qu      35291 E=     -402.4270001571 steps=  888 RMS= 0.92595E-03 Markov E=    -407.1136097     t=   139490.0
Qu      35292 E=     -402.4271391529 steps=  436 RMS= 0.92338E-03 Markov E=    -407.1136097     t=   139491.3
Qu      35293 E=     -385.6029430662 steps=  907 RMS= 0.78268E-03 Markov E=    -407.1136097     t=   139494.6
Qu      35294 E=     -396.3255147948 steps=  529 RMS= 0.73680E-03 Markov E=    -407.1136097     t=   139496.2
Qu      35295 E=     -407.1135964505 steps=  391 RMS= 0.99790E-03 Markov E=    -407.1136097     t=   139497.3
Qu      35296 E=     -407.1135911366 steps=  322 RMS= 0.99406E-03 Markov E=    -407.1135965     t=   139498.1
Qu      35297 E=     -407.1136039389 steps=  335 RMS= 0.99225E-03 Markov E=    -407.1135911     t=   139499.0
Qu      35298 E=     2973.2599802217 steps=  772 RMS= 0.74744E-03 Markov E=    -407.1136039     t=   139501.7
Qu      35299 E=     -394.3682206981 steps=  419 RMS= 0.97743E-03 Markov E=    -407.1136039     t=   139502.8
Qu      35300 E=     -380.3144107269 steps=  789 RMS= 0.63321E-03 Markov E=    -407.1136039     t=   139505.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      35301 E=     -407.1135958345 steps=  462 RMS= 0.81332E-03 Markov E=    -407.1136039     t=   139506.9
Qu      35302 E=     -402.4267007646 steps=  495 RMS= 0.85724E-03 Markov E=    -407.1135958     t=   139508.4
Qu      35303 E=     -399.1469235965 steps=  619 RMS= 0.90361E-03 Markov E=    -407.1135958     t=   139510.4
Qu      35304 E=     -407.0368167665 steps=  418 RMS= 0.87565E-03 Markov E=    -407.1135958     t=   139511.6
Qu      35305 E=     -404.7239889274 steps=  427 RMS= 0.95590E-03 Markov E=    -407.0368168     t=   139512.8
Qu      35306 E=     -398.6215991453 steps=  449 RMS= 0.73365E-03 Markov E=    -404.7239889     t=   139514.1
Qu      35307 E=     -407.0367752395 steps=  346 RMS= 0.95726E-03 Markov E=    -404.7239889     t=   139515.0
Qu      35308 E=     -402.8125994068 steps=  512 RMS= 0.84371E-03 Markov E=    -407.0367752     t=   139516.6
Qu      35309 E=     -403.8647140099 steps=  420 RMS= 0.98587E-03 Markov E=    -407.0367752     t=   139517.8
Qu      35310 E=     -387.0713275773 steps=  932 RMS= 0.85712E-03 Markov E=    -407.0367752     t=   139521.2
Qu      35311 E=     -389.3718001808 steps= 1023 RMS= 0.93610E-03 Markov E=    -407.0367752     t=   139525.1
Qu      35312 E=     -402.4271605184 steps=  487 RMS= 0.83833E-03 Markov E=    -407.0367752     t=   139526.6
Qu      35313 E=     -402.4289837631 steps=  550 RMS= 0.96111E-03 Markov E=    -402.4271605     t=   139528.3
Qu      35314 E=     -402.4266828686 steps=  394 RMS= 0.79231E-03 Markov E=    -402.4289838     t=   139529.4
Qu      35315 E=     -402.4267076442 steps=  532 RMS= 0.82012E-03 Markov E=    -402.4266829     t=   139531.0
Qu      35316 E=     -399.3087368673 steps= 1177 RMS= 0.69607E-03 Markov E=    -402.4267076     t=   139535.6
Qu      35317 E=     -402.3727496406 steps=  746 RMS= 0.74714E-03 Markov E=    -402.4267076     t=   139538.1
Qu      35318 E=     -400.8313155339 steps=  593 RMS= 0.97028E-03 Markov E=    -402.3727496     t=   139540.1
Qu      35319 E=     -407.1136098818 steps=  494 RMS= 0.95657E-03 Markov E=    -402.3727496     t=   139541.7
Qu      35320 E=     -398.4768477499 steps=  431 RMS= 0.81378E-03 Markov E=    -407.1136099     t=   139542.9
Qu      35321 E=     -374.3630568395 steps=  867 RMS= 0.99151E-03 Markov E=    -407.1136099     t=   139546.1
Qu      35322 E=     -392.5950982471 steps=  422 RMS= 0.77866E-03 Markov E=    -407.1136099     t=   139547.2
Qu      35323 E=     -407.1136190602 steps= 1066 RMS= 0.91764E-03 Markov E=    -407.1136099     t=   139551.2
Qu      35324 E=     -402.4449773061 steps=  911 RMS= 0.77136E-03 Markov E=    -407.1136191     t=   139554.5
Qu      35325 E=     -399.1198792790 steps=  964 RMS= 0.78115E-03 Markov E=    -407.1136191     t=   139557.9
Qu      35326 E=     -399.8754836728 steps=  718 RMS= 0.68817E-03 Markov E=    -407.1136191     t=   139560.3
Qu      35327 E=     -407.1135814101 steps=  372 RMS= 0.90659E-03 Markov E=    -407.1136191     t=   139561.3
Qu      35328 E=     -407.1135940934 steps=  368 RMS= 0.70162E-03 Markov E=    -407.1135814     t=   139562.3
Qu      35329 E=     -386.4944567232 steps=  761 RMS= 0.95352E-03 Markov E=    -407.1135941     t=   139564.9
Qu      35330 E=     -387.4975135110 steps=  607 RMS= 0.86937E-03 Markov E=    -407.1135941     t=   139566.9
Qu      35331 E=     -385.3805314158 steps=  513 RMS= 0.67446E-03 Markov E=    -407.1135941     t=   139568.4
Qu      35332 E=     -386.5432515055 steps=  667 RMS= 0.98884E-03 Markov E=    -407.1135941     t=   139570.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35333  did not converge
Qu      35333 E=     -392.4679383605 steps=  989 RMS=  27.248     Markov E=    -407.1135941     t=   139574.1
Qu      35334 E=     -407.1135645475 steps=  363 RMS= 0.94894E-03 Markov E=    -407.1135941     t=   139575.1
Qu      35335 E=     -379.7636694004 steps=  672 RMS= 0.97994E-03 Markov E=    -407.1135645     t=   139577.3
Qu      35336 E=     -385.8251871088 steps=  923 RMS= 0.90460E-03 Markov E=    -407.1135645     t=   139580.8
Qu      35337 E=     -394.0749353232 steps= 1123 RMS= 0.93808E-03 Markov E=    -407.1135645     t=   139585.0
Qu      35338 E=     -396.4552214364 steps=  577 RMS= 0.99912E-03 Markov E=    -407.1135645     t=   139586.9
Qu      35339 E=     -403.6341604157 steps=  444 RMS= 0.90383E-03 Markov E=    -407.1135645     t=   139588.2
Qu      35340 E=     -406.9157566556 steps=  679 RMS= 0.93104E-03 Markov E=    -407.1135645     t=   139590.5
Qu      35341 E=     -391.7483113025 steps=  506 RMS= 0.88273E-03 Markov E=    -406.9157567     t=   139592.0
Qu      35342 E=     -407.1135618287 steps=  932 RMS= 0.87483E-03 Markov E=    -406.9157567     t=   139595.4
Qu      35343 E=     -407.1136076984 steps=  341 RMS= 0.79786E-03 Markov E=    -407.1135618     t=   139596.3
Qu      35344 E=     -402.4266945728 steps=  614 RMS= 0.63901E-03 Markov E=    -407.1136077     t=   139598.4
Qu      35345 E=     2977.5944126855 steps=  991 RMS= 0.83057E-03 Markov E=    -407.1136077     t=   139602.1
Qu      35346 E=     -392.7355980130 steps=  648 RMS= 0.79522E-03 Markov E=    -407.1136077     t=   139604.2
Qu      35347 E=     -402.4288399809 steps=  638 RMS= 0.63333E-03 Markov E=    -407.1136077     t=   139606.4
Qu      35348 E=     -389.8125983126 steps=  518 RMS= 0.98593E-03 Markov E=    -407.1136077     t=   139607.9
Qu      35349 E=     -402.4266630844 steps=  465 RMS= 0.94998E-03 Markov E=    -407.1136077     t=   139609.3
Qu      35350 E=     -402.4266869221 steps=  647 RMS= 0.92822E-03 Markov E=    -407.1136077     t=   139611.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      35351 E=     -402.5103146140 steps=  805 RMS= 0.74493E-03 Markov E=    -407.1136077     t=   139614.3
Qu      35352 E=     -393.0077894449 steps=  458 RMS= 0.95022E-03 Markov E=    -407.1136077     t=   139615.7
Qu      35353 E=     -380.8471494175 steps=  638 RMS= 0.99504E-03 Markov E=    -407.1136077     t=   139617.8
Qu      35354 E=     -398.5172329327 steps=  842 RMS= 0.89993E-03 Markov E=    -407.1136077     t=   139620.8
WARNING - Quench   35355  did not converge
Qu      35355 E=  2324488.6497657820 steps=10000 RMS=  5.0421     Markov E=    -407.1136077     t=   139666.6
Qu      35356 E=     -395.2762272479 steps=  802 RMS= 0.94415E-03 Markov E=    -407.1136077     t=   139669.5
Qu      35357 E=     -407.1136011550 steps=  353 RMS= 0.95256E-03 Markov E=    -407.1136077     t=   139670.4
Qu      35358 E=     -407.1135221381 steps=  702 RMS= 0.86901E-03 Markov E=    -407.1136012     t=   139672.8
Qu      35359 E=     -407.1135814995 steps=  370 RMS= 0.85541E-03 Markov E=    -407.1135221     t=   139673.8
Qu      35360 E=     -402.4266854819 steps=  666 RMS= 0.91640E-03 Markov E=    -407.1135815     t=   139676.1
Qu      35361 E=     -398.6177882222 steps=  652 RMS= 0.97242E-03 Markov E=    -407.1135815     t=   139678.3
Qu      35362 E=     -386.4405896200 steps=  697 RMS= 0.81601E-03 Markov E=    -407.1135815     t=   139680.7
Qu      35363 E=     -400.6317686730 steps=  729 RMS= 0.95100E-03 Markov E=    -407.1135815     t=   139683.1
Qu      35364 E=     -385.4402178946 steps=  554 RMS= 0.93681E-03 Markov E=    -407.1135815     t=   139684.9
Qu      35365 E=     -384.8733762905 steps=  506 RMS= 0.90943E-03 Markov E=    -407.1135815     t=   139686.4
Qu      35366 E=     -388.3528778989 steps=  650 RMS= 0.99069E-03 Markov E=    -407.1135815     t=   139688.5
Qu      35367 E=     -394.4492285568 steps=  413 RMS= 0.99505E-03 Markov E=    -407.1135815     t=   139689.7
Qu      35368 E=     -407.1135983140 steps=  415 RMS= 0.86802E-03 Markov E=    -407.1135815     t=   139690.9
Qu      35369 E=     -394.3647212672 steps=  650 RMS= 0.97261E-03 Markov E=    -407.1135983     t=   139693.0
Qu      35370 E=     -402.9782118522 steps=  376 RMS= 0.92384E-03 Markov E=    -407.1135983     t=   139694.0
Qu      35371 E=     -407.1135997298 steps=  559 RMS= 0.88082E-03 Markov E=    -407.1135983     t=   139695.8
Qu      35372 E=     -382.5133714353 steps=  892 RMS= 0.93981E-03 Markov E=    -407.1135997     t=   139699.0
Qu      35373 E=     -402.4451033696 steps=  789 RMS= 0.85432E-03 Markov E=    -407.1135997     t=   139701.7
Qu      35374 E=     -407.0368265818 steps=  740 RMS= 0.73515E-03 Markov E=    -407.1135997     t=   139704.4
Qu      35375 E=     -402.8125720700 steps=  528 RMS= 0.97517E-03 Markov E=    -407.0368266     t=   139706.0
Qu      35376 E=     6687.1794328961 steps=  859 RMS= 0.71899E-03 Markov E=    -407.0368266     t=   139709.1
Qu      35377 E=     -407.1136022543 steps=  474 RMS= 0.83067E-03 Markov E=    -407.0368266     t=   139710.5
Qu      35378 E=     -402.4267058416 steps=  631 RMS= 0.90229E-03 Markov E=    -407.1136023     t=   139712.6
Qu      35379 E=     -407.1135633030 steps=  298 RMS= 0.92972E-03 Markov E=    -407.1136023     t=   139713.3
Qu      35380 E=     -399.8755444975 steps= 1094 RMS= 0.85702E-03 Markov E=    -407.1135633     t=   139717.5
Qu      35381 E=     -396.6770741157 steps=  443 RMS= 0.83584E-03 Markov E=    -407.1135633     t=   139718.8
Qu      35382 E=     -390.5588068169 steps=  580 RMS= 0.85069E-03 Markov E=    -407.1135633     t=   139720.7
Qu      35383 E=     -407.1136138531 steps=  433 RMS= 0.99876E-03 Markov E=    -407.1135633     t=   139721.9
Qu      35384 E=     -397.6973914180 steps=  495 RMS= 0.77867E-03 Markov E=    -407.1136139     t=   139723.4
Qu      35385 E=     -403.4504268934 steps=  465 RMS= 0.92555E-03 Markov E=    -407.1136139     t=   139724.8
Qu      35386 E=     -395.9000210005 steps=  534 RMS= 0.98943E-03 Markov E=    -403.4504269     t=   139726.5
Qu      35387 E=     -395.1753826027 steps=  635 RMS= 0.97785E-03 Markov E=    -403.4504269     t=   139728.6
Qu      35388 E=     -395.3193662453 steps=  753 RMS= 0.89449E-03 Markov E=    -403.4504269     t=   139731.3
Qu      35389 E=     -384.0292763513 steps= 1199 RMS= 0.99614E-03 Markov E=    -403.4504269     t=   139735.8
Qu      35390 E=     -389.9649637310 steps=  592 RMS= 0.79265E-03 Markov E=    -403.4504269     t=   139737.7
Qu      35391 E=     -395.6368487498 steps=  433 RMS= 0.95664E-03 Markov E=    -403.4504269     t=   139739.0
Qu      35392 E=     -391.9578524923 steps= 1118 RMS= 0.98886E-03 Markov E=    -403.4504269     t=   139743.2
Qu      35393 E=     -379.2436713761 steps=  705 RMS= 0.92332E-03 Markov E=    -403.4504269     t=   139745.7
Qu      35394 E=     -395.1789949555 steps=  635 RMS= 0.84598E-03 Markov E=    -403.4504269     t=   139747.8
Qu      35395 E=     -384.7343749844 steps= 1271 RMS= 0.88757E-03 Markov E=    -403.4504269     t=   139752.7
Qu      35396 E=     -403.4504362337 steps=  460 RMS= 0.87836E-03 Markov E=    -403.4504269     t=   139754.1
Qu      35397 E=     -403.7568563624 steps=  417 RMS= 0.99335E-03 Markov E=    -403.4504362     t=   139755.3
Qu      35398 E=     -403.7568588082 steps=  392 RMS= 0.76804E-03 Markov E=    -403.7568564     t=   139756.3
Qu      35399 E=     -390.7107411223 steps=  673 RMS= 0.98250E-03 Markov E=    -403.7568588     t=   139758.6
Qu      35400 E=     -378.3076642118 steps=  675 RMS= 0.79229E-03 Markov E=    -403.7568588     t=   139760.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      35401 E=     -396.1564497425 steps=  658 RMS= 0.90505E-03 Markov E=    -403.7568588     t=   139763.1
Qu      35402 E=     -398.2113379374 steps=  396 RMS= 0.90941E-03 Markov E=    -403.7568588     t=   139764.2
Qu      35403 E=     2971.4769316280 steps=  641 RMS= 0.81684E-03 Markov E=    -403.7568588     t=   139766.4
Qu      35404 E=     -394.1434585004 steps=  422 RMS= 0.99646E-03 Markov E=    -403.7568588     t=   139767.6
Qu      35405 E=     3281.1738243414 steps=  686 RMS= 0.85122E-03 Markov E=    -403.7568588     t=   139769.9
Qu      35406 E=     -402.1144878706 steps=  435 RMS= 0.74236E-03 Markov E=    -403.7568588     t=   139771.1
Qu      35407 E=     -397.2843424378 steps=  514 RMS= 0.76522E-03 Markov E=    -402.1144879     t=   139772.7
Qu      35408 E=     -397.2843562163 steps=  415 RMS= 0.93729E-03 Markov E=    -402.1144879     t=   139773.9
Qu      35409 E=     -368.6011256426 steps=  572 RMS= 0.98995E-03 Markov E=    -402.1144879     t=   139775.8
Qu      35410 E=     -402.1144802555 steps=  374 RMS= 0.78724E-03 Markov E=    -402.1144879     t=   139776.8
Qu      35411 E=     -384.7901459636 steps=  574 RMS= 0.71751E-03 Markov E=    -402.1144803     t=   139778.6
Qu      35412 E=     -402.1144449722 steps=  344 RMS= 0.97573E-03 Markov E=    -402.1144803     t=   139779.5
Qu      35413 E=     -389.9319436932 steps= 1390 RMS= 0.92601E-03 Markov E=    -402.1144450     t=   139785.0
Qu      35414 E=     -397.1099777200 steps=  473 RMS= 0.82500E-03 Markov E=    -402.1144450     t=   139786.5
Qu      35415 E=     -389.7010145705 steps=  665 RMS= 0.99001E-03 Markov E=    -402.1144450     t=   139788.8
Qu      35416 E=     -403.6166112636 steps= 1114 RMS= 0.97651E-03 Markov E=    -402.1144450     t=   139793.1
Qu      35417 E=     -385.6230880838 steps=  920 RMS= 0.86283E-03 Markov E=    -403.6166113     t=   139796.5
Qu      35418 E=     -370.9392951209 steps=  918 RMS= 0.70324E-03 Markov E=    -403.6166113     t=   139799.8
Qu      35419 E=     -403.6166273085 steps=  511 RMS= 0.92240E-03 Markov E=    -403.6166113     t=   139801.4
Qu      35420 E=     -405.4767510783 steps=  390 RMS= 0.73397E-03 Markov E=    -403.6166273     t=   139802.5
Qu      35421 E=   148726.1931938393 steps= 3801 RMS= 0.72014E-03 Markov E=    -405.4767511     t=   139819.5
Qu      35422 E=     -405.4767416238 steps=  363 RMS= 0.94769E-03 Markov E=    -405.4767511     t=   139820.4
Qu      35423 E=     -405.4767522594 steps=  403 RMS= 0.79563E-03 Markov E=    -405.4767416     t=   139821.6
Qu      35424 E=     -398.5184609956 steps=  487 RMS= 0.81852E-03 Markov E=    -405.4767523     t=   139823.0
Qu      35425 E=     -398.5184598530 steps=  413 RMS= 0.83348E-03 Markov E=    -405.4767523     t=   139824.2
Qu      35426 E=     -394.8854129450 steps=  501 RMS= 0.81333E-03 Markov E=    -405.4767523     t=   139825.7
Qu      35427 E=     -405.4517223083 steps=  966 RMS= 0.75589E-03 Markov E=    -405.4767523     t=   139829.2
Qu      35428 E=     -403.6027713665 steps=  481 RMS= 0.83926E-03 Markov E=    -405.4517223     t=   139830.7
Qu      35429 E=     -397.0050331120 steps=  511 RMS= 0.89612E-03 Markov E=    -403.6027714     t=   139832.3
Qu      35430 E=     -379.0358315717 steps=  858 RMS= 0.87845E-03 Markov E=    -403.6027714     t=   139835.3
Qu      35431 E=     -397.8405918250 steps=  807 RMS= 0.86166E-03 Markov E=    -403.6027714     t=   139838.1
Qu      35432 E=     -403.6027439001 steps=  429 RMS= 0.85945E-03 Markov E=    -403.6027714     t=   139839.3
Qu      35433 E=     -401.7605759489 steps=  524 RMS= 0.96795E-03 Markov E=    -403.6027439     t=   139840.9
Qu      35434 E=     -401.7605742670 steps=  408 RMS= 0.90368E-03 Markov E=    -401.7605759     t=   139842.0
Qu      35435 E=     -391.2224742782 steps=  511 RMS= 0.97857E-03 Markov E=    -401.7605743     t=   139843.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35436  did not converge
Qu      35436 E=     -396.4656270574 steps=  991 RMS= 0.18371E-01 Markov E=    -401.7605743     t=   139847.4
Qu      35437 E=     -388.7683144302 steps=  494 RMS= 0.97049E-03 Markov E=    -401.7605743     t=   139848.9
Qu      35438 E=     -391.1413415566 steps=  514 RMS= 0.91408E-03 Markov E=    -401.7605743     t=   139850.5
Qu      35439 E=     -396.3710438175 steps=  437 RMS= 0.85914E-03 Markov E=    -401.7605743     t=   139851.8
Qu      35440 E=     -401.7605759990 steps=  397 RMS= 0.99124E-03 Markov E=    -401.7605743     t=   139852.9
WARNING - Quench   35441  did not converge
Qu      35441 E=  1771767.8294299000 steps=10000 RMS= 0.66369     Markov E=    -401.7605760     t=   139899.1
Qu      35442 E=     -391.5924307814 steps=  527 RMS= 0.97562E-03 Markov E=    -401.7605760     t=   139900.8
Qu      35443 E=     -393.5428828868 steps=  414 RMS= 0.92722E-03 Markov E=    -401.7605760     t=   139901.9
Qu      35444 E=     -390.5062176200 steps=  699 RMS= 0.80629E-03 Markov E=    -401.7605760     t=   139904.3
Qu      35445 E=     -399.4182012155 steps=  424 RMS= 0.95090E-03 Markov E=    -401.7605760     t=   139905.5
Qu      35446 E=     -401.6951291232 steps=  516 RMS= 0.80941E-03 Markov E=    -401.7605760     t=   139907.1
Qu      35447 E=     2969.8883118028 steps=  736 RMS= 0.92160E-03 Markov E=    -401.6951291     t=   139909.7
Qu      35448 E=     -401.6951317584 steps=  427 RMS= 0.89694E-03 Markov E=    -401.6951291     t=   139910.9
Qu      35449 E=     -380.2738628547 steps=  946 RMS= 0.93550E-03 Markov E=    -401.6951318     t=   139914.3
Qu      35450 E=     -401.6957494369 steps=  627 RMS= 0.97395E-03 Markov E=    -401.6951318     t=   139916.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      35451 E=     -379.6574285994 steps= 1197 RMS= 0.74590E-03 Markov E=    -401.6957494     t=   139920.8
Qu      35452 E=     3283.3357451830 steps=  748 RMS= 0.92079E-03 Markov E=    -401.6957494     t=   139923.4
Qu      35453 E=     -392.8274968763 steps=  672 RMS= 0.80610E-03 Markov E=    -401.6957494     t=   139925.7
Qu      35454 E=     -393.0855204373 steps=  637 RMS= 0.99651E-03 Markov E=    -401.6957494     t=   139927.8
Qu      35455 E=     -397.3722007920 steps=  482 RMS= 0.88684E-03 Markov E=    -401.6957494     t=   139929.3
Qu      35456 E=     -389.6280038613 steps=  661 RMS= 0.83699E-03 Markov E=    -397.3722008     t=   139931.5
Qu      35457 E=     -393.6468083540 steps=  748 RMS= 0.96046E-03 Markov E=    -397.3722008     t=   139934.0
Qu      35458 E=     -391.2967970465 steps=  727 RMS= 0.85952E-03 Markov E=    -397.3722008     t=   139936.6
Qu      35459 E=     -389.8815193998 steps=  441 RMS= 0.84458E-03 Markov E=    -397.3722008     t=   139937.9
Qu      35460 E=     -393.9100478092 steps=  520 RMS= 0.87828E-03 Markov E=    -397.3722008     t=   139939.5
Qu      35461 E=     -401.6950874247 steps=  483 RMS= 0.99894E-03 Markov E=    -397.3722008     t=   139940.9
Qu      35462 E=     -401.6951078951 steps=  406 RMS= 0.92481E-03 Markov E=    -401.6950874     t=   139942.1
Qu      35463 E=     -387.6240293575 steps= 1258 RMS= 0.85704E-03 Markov E=    -401.6951079     t=   139946.9
Qu      35464 E=     -401.7996974256 steps=  514 RMS= 0.81189E-03 Markov E=    -401.6951079     t=   139948.5
Qu      35465 E=     -386.2139494874 steps=  480 RMS= 0.92147E-03 Markov E=    -401.7996974     t=   139949.9
Qu      35466 E=     -396.0647257644 steps=  778 RMS= 0.98362E-03 Markov E=    -401.7996974     t=   139952.7
Qu      35467 E=     -395.4594744834 steps=  737 RMS= 0.89001E-03 Markov E=    -401.7996974     t=   139955.3
Qu      35468 E=     -385.8127708704 steps=  856 RMS= 0.78134E-03 Markov E=    -401.7996974     t=   139958.4
Qu      35469 E=     -401.7996851766 steps=  476 RMS= 0.87308E-03 Markov E=    -401.7996974     t=   139959.8
Qu      35470 E=     -401.7996995399 steps=  427 RMS= 0.60961E-03 Markov E=    -401.7996852     t=   139961.1
Qu      35471 E=     -401.7996990681 steps=  465 RMS= 0.88305E-03 Markov E=    -401.7996995     t=   139962.4
Qu      35472 E=     2102.6034955392 steps=  484 RMS= 0.93646E-03 Markov E=    -401.7996991     t=   139963.9
Qu      35473 E=     -387.3300250745 steps=  948 RMS= 0.75134E-03 Markov E=    -401.7996991     t=   139967.4
Qu      35474 E=     -401.7996353503 steps=  362 RMS= 0.97443E-03 Markov E=    -401.7996991     t=   139968.4
Qu      35475 E=     -401.7996672619 steps=  507 RMS= 0.97605E-03 Markov E=    -401.7996354     t=   139969.9
Qu      35476 E=     -401.7996961625 steps=  417 RMS= 0.87984E-03 Markov E=    -401.7996673     t=   139971.1
Qu      35477 E=     -374.0645140126 steps=  704 RMS= 0.89158E-03 Markov E=    -401.7996962     t=   139973.4
Qu      35478 E=     -401.7996931843 steps=  480 RMS= 0.92989E-03 Markov E=    -401.7996962     t=   139974.9
Qu      35479 E=     -384.4011167623 steps=  868 RMS= 0.77614E-03 Markov E=    -401.7996932     t=   139978.1
Qu      35480 E=     -399.2974773974 steps=  340 RMS= 0.86373E-03 Markov E=    -401.7996932     t=   139979.0
Qu      35481 E=     3283.3516698362 steps= 1420 RMS= 0.85214E-03 Markov E=    -401.7996932     t=   139984.6
Qu      35482 E=     -399.2974778941 steps=  333 RMS= 0.90579E-03 Markov E=    -401.7996932     t=   139985.5
Qu      35483 E=     -401.7996340923 steps=  278 RMS= 0.81015E-03 Markov E=    -401.7996932     t=   139986.2
Qu      35484 E=     -389.8876539520 steps=  402 RMS= 0.99434E-03 Markov E=    -401.7996341     t=   139987.3
Qu      35485 E=     -380.1543510369 steps=  927 RMS= 0.75705E-03 Markov E=    -401.7996341     t=   139990.7
Qu      35486 E=     -402.4531232923 steps=  451 RMS= 0.86095E-03 Markov E=    -401.7996341     t=   139992.0
Qu      35487 E=     -402.3909020398 steps=  821 RMS= 0.74689E-03 Markov E=    -402.4531233     t=   139995.0
Qu      35488 E=     -402.3864777876 steps=  470 RMS= 0.71736E-03 Markov E=    -402.3909020     t=   139996.4
Qu      35489 E=     -397.4609603203 steps=  684 RMS= 0.89220E-03 Markov E=    -402.3864778     t=   139998.8
Qu      35490 E=     -388.8721875859 steps=  651 RMS= 0.77203E-03 Markov E=    -397.4609603     t=   140001.0
Qu      35491 E=     -399.3249062120 steps=  705 RMS= 0.68969E-03 Markov E=    -397.4609603     t=   140003.5
Qu      35492 E=     -399.4146526525 steps=  803 RMS= 0.75279E-03 Markov E=    -399.3249062     t=   140006.4
Qu      35493 E=   388560.5938105945 steps= 7475 RMS= 0.97589E-03 Markov E=    -399.4146527     t=   140039.8
Qu      35494 E=     -398.1901461583 steps=  731 RMS= 0.89983E-03 Markov E=    -399.4146527     t=   140042.5
Qu      35495 E=     -396.6943254062 steps=  314 RMS= 0.69548E-03 Markov E=    -399.4146527     t=   140043.3
WARNING - Quench   35496  did not converge
Qu      35496 E=  1466573.3762582830 steps=10000 RMS=  2.9373     Markov E=    -399.4146527     t=   140087.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35497  did not converge
Qu      35497 E=   388823.6117878489 steps= 7527 RMS= 0.15831E-02 Markov E=    -399.4146527     t=   140122.9
Qu      35498 E=     -398.3445327992 steps=  418 RMS= 0.71040E-03 Markov E=    -399.4146527     t=   140124.1
Qu      35499 E=     -392.9817521288 steps=  488 RMS= 0.97743E-03 Markov E=    -399.4146527     t=   140125.6
Qu      35500 E=     -396.6964413911 steps=  548 RMS= 0.90193E-03 Markov E=    -399.4146527     t=   140127.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      35501 E=     -395.9536695508 steps=  454 RMS= 0.76108E-03 Markov E=    -399.4146527     t=   140128.7
Qu      35502 E=     -395.2377682787 steps=  620 RMS= 0.70541E-03 Markov E=    -399.4146527     t=   140130.8
Qu      35503 E=     -394.2604068925 steps=  475 RMS= 0.85337E-03 Markov E=    -399.4146527     t=   140132.2
Qu      35504 E=     -388.9344818384 steps=  562 RMS= 0.88873E-03 Markov E=    -399.4146527     t=   140134.0
Qu      35505 E=     -398.5378077344 steps=  437 RMS= 0.81919E-03 Markov E=    -399.4146527     t=   140135.3
Qu      35506 E=     -399.0537671604 steps=  888 RMS= 0.76192E-03 Markov E=    -398.5378077     t=   140138.6
Qu      35507 E=     -392.5237898993 steps=  765 RMS= 0.66564E-03 Markov E=    -399.0537672     t=   140141.3
Qu      35508 E=     -397.5725162046 steps=  549 RMS= 0.86739E-03 Markov E=    -399.0537672     t=   140143.1
Qu      35509 E=     -399.7647463761 steps=  741 RMS= 0.77946E-03 Markov E=    -399.0537672     t=   140145.7
Qu      35510 E=     -392.3017020435 steps=  608 RMS= 0.91738E-03 Markov E=    -399.7647464     t=   140147.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35511  did not converge
Qu      35511 E=   414866.4546744101 steps= 6832 RMS= 0.32514E-01 Markov E=    -399.7647464     t=   140179.1
Qu      35512 E=     -375.4725765191 steps=  659 RMS= 0.99428E-03 Markov E=    -399.7647464     t=   140181.4
Qu      35513 E=     -399.8091978024 steps=  418 RMS= 0.87048E-03 Markov E=    -399.7647464     t=   140182.5
Qu      35514 E=     -391.4435912138 steps=  966 RMS= 0.96980E-03 Markov E=    -399.8091978     t=   140186.1
Qu      35515 E=     -399.5774373884 steps=  437 RMS= 0.82756E-03 Markov E=    -399.8091978     t=   140187.4
Qu      35516 E=     -387.9367453419 steps=  510 RMS= 0.91386E-03 Markov E=    -399.8091978     t=   140189.0
Qu      35517 E=     -399.8092425681 steps=  483 RMS= 0.75498E-03 Markov E=    -399.8091978     t=   140190.4
Qu      35518 E=     -397.7357848350 steps=  741 RMS= 0.91663E-03 Markov E=    -399.8092426     t=   140192.9
Qu      35519 E=     -392.6035553432 steps=  506 RMS= 0.83865E-03 Markov E=    -397.7357848     t=   140194.4
Qu      35520 E=     -399.8094504432 steps=  629 RMS= 0.97554E-03 Markov E=    -397.7357848     t=   140196.5
Qu      35521 E=     -399.2793398683 steps=  544 RMS= 0.98699E-03 Markov E=    -399.8094504     t=   140198.2
Qu      35522 E=     -403.5625264273 steps=  795 RMS= 0.95710E-03 Markov E=    -399.2793399     t=   140201.1
Qu      35523 E=     -400.7211752554 steps=  465 RMS= 0.93434E-03 Markov E=    -403.5625264     t=   140202.5
Qu      35524 E=     -401.6730465510 steps=  717 RMS= 0.98067E-03 Markov E=    -403.5625264     t=   140205.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35525  did not converge
Qu      35525 E=   374114.7288347283 steps= 7486 RMS= 0.24714E-02 Markov E=    -401.6730466     t=   140239.5
Qu      35526 E=     3252.6760875929 steps=  710 RMS= 0.77111E-03 Markov E=    -401.6730466     t=   140241.9
Qu      35527 E=     -393.9822816908 steps=  567 RMS= 0.94030E-03 Markov E=    -401.6730466     t=   140243.8
Qu      35528 E=     -380.1579472048 steps= 1079 RMS= 0.64747E-03 Markov E=    -401.6730466     t=   140247.6
Qu      35529 E=     -389.3308379851 steps=  765 RMS= 0.71526E-03 Markov E=    -401.6730466     t=   140250.3
Qu      35530 E=   147684.4571120423 steps= 4906 RMS= 0.87986E-03 Markov E=    -401.6730466     t=   140271.7
Qu      35531 E=     -383.0252258873 steps=  761 RMS= 0.97236E-03 Markov E=    -401.6730466     t=   140274.3
Qu      35532 E=     -386.7330751774 steps=  606 RMS= 0.94725E-03 Markov E=    -401.6730466     t=   140276.2
Qu      35533 E=     -403.5640190372 steps=  512 RMS= 0.96906E-03 Markov E=    -401.6730466     t=   140277.8
Qu      35534 E=     -403.5647405499 steps=  704 RMS= 0.65219E-03 Markov E=    -403.5640190     t=   140280.2
Qu      35535 E=     -397.1427297247 steps=  689 RMS= 0.90297E-03 Markov E=    -403.5647405     t=   140282.5
Qu      35536 E=     -403.5644605574 steps=  575 RMS= 0.90774E-03 Markov E=    -403.5647405     t=   140284.3
Qu      35537 E=     -403.5672190098 steps=  707 RMS= 0.97800E-03 Markov E=    -403.5644606     t=   140286.7
Qu      35538 E=     -384.4121838926 steps=  631 RMS= 0.90757E-03 Markov E=    -403.5672190     t=   140288.8
Qu      35539 E=     -403.5636544898 steps=  570 RMS= 0.89868E-03 Markov E=    -403.5672190     t=   140290.6
Qu      35540 E=     -384.1905319152 steps=  624 RMS= 0.83961E-03 Markov E=    -403.5636545     t=   140292.7
Qu      35541 E=     -403.5426940992 steps=  779 RMS= 0.85981E-03 Markov E=    -403.5636545     t=   140295.4
Qu      35542 E=     -399.8092282438 steps=  459 RMS= 0.99037E-03 Markov E=    -403.5426941     t=   140296.7
Qu      35543 E=     -403.5637068098 steps=  524 RMS= 0.99324E-03 Markov E=    -403.5426941     t=   140298.4
Qu      35544 E=     -403.5636928435 steps=  499 RMS= 0.88785E-03 Markov E=    -403.5637068     t=   140299.9
Qu      35545 E=     -403.5637081482 steps=  614 RMS= 0.86973E-03 Markov E=    -403.5636928     t=   140301.9
Qu      35546 E=     -403.5636691280 steps=  467 RMS= 0.94040E-03 Markov E=    -403.5637081     t=   140303.3
Qu      35547 E=     -395.0986657388 steps=  529 RMS= 0.94499E-03 Markov E=    -403.5636691     t=   140305.0
Qu      35548 E=     -403.5637122159 steps=  529 RMS= 0.97725E-03 Markov E=    -403.5636691     t=   140306.6
Qu      35549 E=     -379.0871987530 steps=  880 RMS= 0.61653E-03 Markov E=    -403.5637122     t=   140309.5
Qu      35550 E=     -403.5636924827 steps=  583 RMS= 0.96997E-03 Markov E=    -403.5637122     t=   140311.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      35551 E=     -403.5637157506 steps=  589 RMS= 0.98663E-03 Markov E=    -403.5636925     t=   140313.3
Qu      35552 E=     -403.5637048945 steps=  523 RMS= 0.70440E-03 Markov E=    -403.5637158     t=   140314.9
Qu      35553 E=     -397.3399186986 steps=  628 RMS= 0.61408E-03 Markov E=    -403.5637049     t=   140317.0
Qu      35554 E=     -390.0596751254 steps=  713 RMS= 0.84328E-03 Markov E=    -403.5637049     t=   140319.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35555  did not converge
Qu      35555 E=     -376.8972517474 steps=  993 RMS= 0.65098E-01 Markov E=    -403.5637049     t=   140322.8
Qu      35556 E=     -399.8423596550 steps=  699 RMS= 0.88982E-03 Markov E=    -403.5637049     t=   140325.2
Qu      35557 E=     -403.5637125412 steps=  496 RMS= 0.99196E-03 Markov E=    -403.5637049     t=   140326.7
Qu      35558 E=     -390.3132021301 steps=  493 RMS= 0.99153E-03 Markov E=    -403.5637125     t=   140328.2
Qu      35559 E=     -387.9839173667 steps=  813 RMS= 0.94151E-03 Markov E=    -403.5637125     t=   140331.0
Qu      35560 E=     3271.2424340607 steps= 1492 RMS= 0.94987E-03 Markov E=    -403.5637125     t=   140336.9
Qu      35561 E=     -403.5637065815 steps=  603 RMS= 0.85688E-03 Markov E=    -403.5637125     t=   140338.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35562  did not converge
Qu      35562 E=   557879.8514685492 steps= 7325 RMS= 0.53066E-02 Markov E=    -403.5637066     t=   140372.3
Qu      35563 E=     -387.2791983505 steps=  801 RMS= 0.69937E-03 Markov E=    -403.5637066     t=   140375.2
Qu      35564 E=     -403.5636780429 steps=  426 RMS= 0.95283E-03 Markov E=    -403.5637066     t=   140376.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35565  did not converge
Qu      35565 E=     3292.1137188208 steps=  997 RMS= 0.12401E-01 Markov E=    -403.5636780     t=   140380.2
Qu      35566 E=     -373.5779740310 steps= 1387 RMS= 0.89431E-03 Markov E=    -403.5636780     t=   140385.7
Qu      35567 E=     -394.5381398754 steps=  764 RMS= 0.89070E-03 Markov E=    -403.5636780     t=   140388.5
Qu      35568 E=     -407.6781197933 steps=  490 RMS= 0.91268E-03 Markov E=    -403.5636780     t=   140389.9
Qu      35569 E=     -389.0039705633 steps=  904 RMS= 0.80207E-03 Markov E=    -407.6781198     t=   140393.2
Qu      35570 E=     -383.4469830804 steps=  471 RMS= 0.65507E-03 Markov E=    -407.6781198     t=   140394.5
Qu      35571 E=     3272.6520880213 steps=  600 RMS= 0.81301E-03 Markov E=    -407.6781198     t=   140396.5
Qu      35572 E=     -407.6780983641 steps=  338 RMS= 0.98169E-03 Markov E=    -407.6781198     t=   140397.4
WARNING - Quench   35573  did not converge
Qu      35573 E=  1044264.3070399050 steps=10000 RMS=  2.0319     Markov E=    -407.6780984     t=   140442.6
Qu      35574 E=     -388.2012292501 steps=  754 RMS= 0.68916E-03 Markov E=    -407.6780984     t=   140445.2
Qu      35575 E=     -407.6781060549 steps=  373 RMS= 0.90138E-03 Markov E=    -407.6780984     t=   140446.2
Qu      35576 E=     -391.4881413197 steps=  811 RMS= 0.80811E-03 Markov E=    -407.6781061     t=   140449.1
Qu      35577 E=     -390.8612750503 steps=  714 RMS= 0.89530E-03 Markov E=    -407.6781061     t=   140451.5
Qu      35578 E=     -393.4366555497 steps=  645 RMS= 0.80258E-03 Markov E=    -407.6781061     t=   140453.7
Qu      35579 E=     -385.4253094073 steps=  790 RMS= 0.72544E-03 Markov E=    -407.6781061     t=   140456.4
Qu      35580 E=     3268.3927019483 steps=  867 RMS= 0.95757E-03 Markov E=    -407.6781061     t=   140459.6
Qu      35581 E=     -407.7592445863 steps=  462 RMS= 0.97803E-03 Markov E=    -407.6781061     t=   140461.0
Qu      35582 E=     -390.9652873806 steps=  684 RMS= 0.97835E-03 Markov E=    -407.7592446     t=   140463.3
Qu      35583 E=     -407.7592625963 steps=  571 RMS= 0.89560E-03 Markov E=    -407.7592446     t=   140465.2
Qu      35584 E=     -405.0866393418 steps=  691 RMS= 0.90690E-03 Markov E=    -407.7592626     t=   140467.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35585  did not converge
Qu      35585 E=     -399.0025416781 steps=  979 RMS= 0.11764     Markov E=    -407.7592626     t=   140471.4
Qu      35586 E=     -389.7853840335 steps=  761 RMS= 0.71016E-03 Markov E=    -407.7592626     t=   140474.1
Qu      35587 E=     -407.8077630146 steps=  781 RMS= 0.87402E-03 Markov E=    -407.7592626     t=   140476.8
Qu      35588 E=     -403.2072595817 steps=  613 RMS= 0.61901E-03 Markov E=    -407.8077630     t=   140478.8
Qu      35589 E=     -407.7592317778 steps=  948 RMS= 0.91507E-03 Markov E=    -407.8077630     t=   140482.4
Qu      35590 E=     -392.5145398458 steps=  475 RMS= 0.85622E-03 Markov E=    -407.7592318     t=   140483.8
Qu      35591 E=     -379.1706025481 steps=  897 RMS= 0.76412E-03 Markov E=    -407.7592318     t=   140487.0
Qu      35592 E=     -390.5029539493 steps=  637 RMS= 0.90078E-03 Markov E=    -407.7592318     t=   140489.2
Qu      35593 E=     -403.1982235069 steps=  575 RMS= 0.95145E-03 Markov E=    -407.7592318     t=   140491.0
Qu      35594 E=     -403.1982304621 steps=  398 RMS= 0.82030E-03 Markov E=    -403.1982235     t=   140492.1
Qu      35595 E=     -403.1981708271 steps=  619 RMS= 0.89681E-03 Markov E=    -403.1982305     t=   140494.1
Qu      35596 E=     -406.4882958376 steps=  834 RMS= 0.88764E-03 Markov E=    -403.1981708     t=   140497.1
Qu      35597 E=     -389.5591357419 steps=  423 RMS= 0.97356E-03 Markov E=    -406.4882958     t=   140498.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35598  did not converge
Qu      35598 E=     -400.0352880730 steps=  990 RMS= 0.19400E-01 Markov E=    -406.4882958     t=   140502.1
Qu      35599 E=     -406.5101529671 steps=  783 RMS= 0.81829E-03 Markov E=    -406.4882958     t=   140504.9
Qu      35600 E=     -390.8182683684 steps=  537 RMS= 0.95006E-03 Markov E=    -406.5101530     t=   140506.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      35601 E=     -389.5181252335 steps=  507 RMS= 0.59656E-03 Markov E=    -406.5101530     t=   140508.1
Qu      35602 E=     -403.5116946249 steps=  654 RMS= 0.93289E-03 Markov E=    -406.5101530     t=   140510.4
Qu      35603 E=     -401.7572740096 steps= 1386 RMS= 0.75072E-03 Markov E=    -406.5101530     t=   140515.7
Qu      35604 E=     -390.0193481763 steps=  667 RMS= 0.97973E-03 Markov E=    -406.5101530     t=   140517.9
Qu      35605 E=     -394.2837740208 steps=  697 RMS= 0.97838E-03 Markov E=    -406.5101530     t=   140520.2
Qu      35606 E=     -339.3265278842 steps=  514 RMS= 0.67334E-03 Markov E=    -406.5101530     t=   140521.8
Qu      35607 E=     -403.5116998124 steps=  789 RMS= 0.91597E-03 Markov E=    -406.5101530     t=   140524.6
Qu      35608 E=     -390.7430874657 steps=  784 RMS= 0.91542E-03 Markov E=    -406.5101530     t=   140527.4
Qu      35609 E=     -403.1257092896 steps=  637 RMS= 0.93634E-03 Markov E=    -406.5101530     t=   140529.6
Qu      35610 E=     -401.5897538239 steps=  498 RMS= 0.98468E-03 Markov E=    -406.5101530     t=   140531.1
Qu      35611 E=     3269.6150857710 steps=  784 RMS= 0.82375E-03 Markov E=    -406.5101530     t=   140533.8
Qu      35612 E=     -394.2838268083 steps=  550 RMS= 0.92684E-03 Markov E=    -406.5101530     t=   140535.6
Qu      35613 E=     -394.6874657699 steps=  668 RMS= 0.95594E-03 Markov E=    -406.5101530     t=   140537.8
Qu      35614 E=     -382.4206710294 steps=  525 RMS= 0.94312E-03 Markov E=    -406.5101530     t=   140539.5
Qu      35615 E=     -406.5101384101 steps=  512 RMS= 0.68290E-03 Markov E=    -406.5101530     t=   140541.1
Qu      35616 E=     -403.5117017302 steps=  485 RMS= 0.94135E-03 Markov E=    -406.5101384     t=   140542.5
Qu      35617 E=     -406.5101357542 steps=  497 RMS= 0.84904E-03 Markov E=    -406.5101384     t=   140544.0
Qu      35618 E=     -381.9430984672 steps=  809 RMS= 0.72771E-03 Markov E=    -406.5101358     t=   140546.9
Qu      35619 E=     -399.9223144241 steps=  700 RMS= 0.83045E-03 Markov E=    -406.5101358     t=   140549.3
Qu      35620 E=     -403.5992264792 steps=  754 RMS= 0.84236E-03 Markov E=    -406.5101358     t=   140551.9
Qu      35621 E=     -393.6477550760 steps=  742 RMS= 0.76272E-03 Markov E=    -406.5101358     t=   140554.5
Qu      35622 E=     -403.5118409609 steps=  642 RMS= 0.78728E-03 Markov E=    -406.5101358     t=   140556.7
Qu      35623 E=     -399.9787524765 steps=  646 RMS= 0.49641E-03 Markov E=    -403.5118410     t=   140558.9
Qu      35624 E=     -386.7527436371 steps=  660 RMS= 0.95198E-03 Markov E=    -403.5118410     t=   140561.1
Qu      35625 E=     -403.5117105233 steps=  488 RMS= 0.63002E-03 Markov E=    -403.5118410     t=   140562.6
Qu      35626 E=     -376.7956336278 steps=  995 RMS= 0.97201E-03 Markov E=    -403.5117105     t=   140566.3
Qu      35627 E=     -403.5989483228 steps=  950 RMS= 0.99044E-03 Markov E=    -403.5117105     t=   140569.9
Qu      35628 E=     -390.3249218163 steps=  635 RMS= 0.98214E-03 Markov E=    -403.5989483     t=   140572.1
Qu      35629 E=     -390.2349171840 steps=  567 RMS= 0.98508E-03 Markov E=    -403.5989483     t=   140573.9
Qu      35630 E=     -407.7183431548 steps=  528 RMS= 0.86794E-03 Markov E=    -403.5989483     t=   140575.5
Qu      35631 E=     -407.7183236612 steps=  353 RMS= 0.86098E-03 Markov E=    -407.7183432     t=   140576.5
Qu      35632 E=     -407.7183139704 steps=  390 RMS= 0.94865E-03 Markov E=    -407.7183237     t=   140577.5
Qu      35633 E=     -403.5116908784 steps=  488 RMS= 0.98041E-03 Markov E=    -407.7183140     t=   140579.0
Qu      35634 E=     -394.1095723690 steps=  626 RMS= 0.90426E-03 Markov E=    -403.5116909     t=   140581.1
Qu      35635 E=     -382.9162860196 steps= 1270 RMS= 0.98805E-03 Markov E=    -403.5116909     t=   140585.8
Qu      35636 E=     -403.5116749977 steps=  611 RMS= 0.84063E-03 Markov E=    -403.5116909     t=   140587.9
Qu      35637 E=     -392.9283027013 steps=  768 RMS= 0.84260E-03 Markov E=    -403.5116750     t=   140590.6
Qu      35638 E=     -403.1804717582 steps=  831 RMS= 0.93455E-03 Markov E=    -403.5116750     t=   140593.5
Qu      35639 E=     -403.5117052503 steps=  615 RMS= 0.85011E-03 Markov E=    -403.1804718     t=   140595.5
Qu      35640 E=     -403.5117188939 steps=  619 RMS= 0.72776E-03 Markov E=    -403.5117053     t=   140597.6
Qu      35641 E=     -386.7128729454 steps=  789 RMS= 0.79061E-03 Markov E=    -403.5117189     t=   140600.2
Qu      35642 E=     -403.5118452019 steps=  573 RMS= 0.86057E-03 Markov E=    -403.5117189     t=   140602.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench   35643  did not converge
Qu      35643 E=  1029149.4431356130 steps=10000 RMS= 0.63813E-01 Markov E=    -403.5118452     t=   140648.0
Qu      35644 E=     -392.7465523763 steps=  639 RMS= 0.94287E-03 Markov E=    -403.5118452     t=   140650.1
Qu      35645 E=     -390.4519167707 steps=  524 RMS= 0.67969E-03 Markov E=    -403.5118452     t=   140651.7
Qu      35646 E=     -385.0941679063 steps=  658 RMS= 0.90223E-03 Markov E=    -403.5118452     t=   140653.9
Qu      35647 E=     -407.8037984822 steps=  762 RMS= 0.99960E-03 Markov E=    -403.5118452     t=   140656.6
Qu      35648 E=     -407.8038037983 steps=  505 RMS= 0.95533E-03 Markov E=    -407.8037985     t=   140658.1
Qu      35649 E=     -371.7044314769 steps=  552 RMS= 0.86873E-03 Markov E=    -407.8038038     t=   140659.9
Qu      35650 E=     -379.9567537983 steps=  767 RMS= 0.94135E-03 Markov E=    -407.8038038     t=   140662.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      35651 E=     2111.4318698593 steps=  916 RMS= 0.44573E-03 Markov E=    -407.8038038     t=   140665.7
Qu      35652 E=     -407.8037888156 steps=  366 RMS= 0.78966E-03 Markov E=    -407.8038038     t=   140666.7
Qu      35653 E=     -389.0114266800 steps=  873 RMS= 0.95484E-03 Markov E=    -407.8037888     t=   140669.8
Qu      35654 E=     -380.3338895282 steps=  652 RMS= 0.99386E-03 Markov E=    -407.8037888     t=   140672.0
Qu      35655 E=     -401.7460468569 steps=  794 RMS= 0.96919E-03 Markov E=    -407.8037888     t=   140674.7
Qu      35656 E=     -402.0284095562 steps=  488 RMS= 0.80982E-03 Markov E=    -407.8037888     t=   140676.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35657  did not converge
Qu      35657 E=   557871.6755516733 steps= 4201 RMS= 0.11542E-01 Markov E=    -407.8037888     t=   140695.2
Qu      35658 E=     2110.0274136807 steps= 1212 RMS= 0.65135E-03 Markov E=    -407.8037888     t=   140699.9
Qu      35659 E=     2989.6034004403 steps=  813 RMS= 0.75902E-03 Markov E=    -407.8037888     t=   140702.8
Qu      35660 E=     -388.0552150862 steps=  895 RMS= 0.72579E-03 Markov E=    -407.8037888     t=   140706.0
Qu      35661 E=     -388.1528871864 steps=  652 RMS= 0.65689E-03 Markov E=    -407.8037888     t=   140708.2
Qu      35662 E=     3276.4117324603 steps=  878 RMS= 0.77530E-03 Markov E=    -407.8037888     t=   140711.3
Qu      35663 E=     -380.8794949487 steps=  556 RMS= 0.99350E-03 Markov E=    -407.8037888     t=   140713.1
Qu      35664 E=     -386.5447516120 steps=  667 RMS= 0.84881E-03 Markov E=    -407.8037888     t=   140715.7
Qu      35665 E=     -397.8406803207 steps=  525 RMS= 0.99305E-03 Markov E=    -407.8037888     t=   140717.6
Qu      35666 E=     -386.5696918892 steps=  553 RMS= 0.94193E-03 Markov E=    -407.8037888     t=   140719.6
Qu      35667 E=     3265.6731412771 steps=  702 RMS= 0.82210E-03 Markov E=    -407.8037888     t=   140722.5
Qu      35668 E=     -388.7903590770 steps=  573 RMS= 0.97112E-03 Markov E=    -407.8037888     t=   140724.5
Qu      35669 E=     -390.2877886990 steps=  539 RMS= 0.97354E-03 Markov E=    -407.8037888     t=   140726.5
Qu      35670 E=     -396.8285238883 steps=  842 RMS= 0.87063E-03 Markov E=    -407.8037888     t=   140730.0
Qu      35671 E=     2104.6779541100 steps=  828 RMS= 0.76609E-03 Markov E=    -407.8037888     t=   140733.5
Qu      35672 E=     3264.9086184648 steps=  567 RMS= 0.96851E-03 Markov E=    -407.8037888     t=   140735.6
Qu      35673 E=     -403.0860646217 steps=  774 RMS= 0.99760E-03 Markov E=    -407.8037888     t=   140738.7
Qu      35674 E=     -407.8038063711 steps=  443 RMS= 0.78210E-03 Markov E=    -407.8037888     t=   140740.1
Qu      35675 E=     -387.8154218931 steps=  754 RMS= 0.71254E-03 Markov E=    -407.8038064     t=   140743.1
Qu      35676 E=     -403.1256983595 steps=  615 RMS= 0.98222E-03 Markov E=    -407.8038064     t=   140745.5
Qu      35677 E=     -390.6318629972 steps=  704 RMS= 0.71028E-03 Markov E=    -407.8038064     t=   140748.3
Qu      35678 E=     -374.8088258580 steps=  728 RMS= 0.95899E-03 Markov E=    -407.8038064     t=   140751.3
Qu      35679 E=     -391.4065841918 steps=  515 RMS= 0.79732E-03 Markov E=    -407.8038064     t=   140753.1
Qu      35680 E=     -400.5960068446 steps=  464 RMS= 0.79450E-03 Markov E=    -407.8038064     t=   140754.6
Qu      35681 E=     -397.3331467888 steps=  433 RMS= 0.88589E-03 Markov E=    -407.8038064     t=   140756.0
Qu      35682 E=     -396.3696059059 steps=  899 RMS= 0.82908E-03 Markov E=    -407.8038064     t=   140759.8
Qu      35683 E=     -391.0918569988 steps=  746 RMS= 0.90223E-03 Markov E=    -407.8038064     t=   140762.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35684  did not converge
Qu      35684 E=  2324483.4340444190 steps= 8387 RMS= 0.18572     Markov E=    -407.8038064     t=   140800.8
Qu      35685 E=     -407.8038106134 steps=  724 RMS= 0.81392E-03 Markov E=    -407.8038064     t=   140803.3
Qu      35686 E=     -387.8968223040 steps=  735 RMS= 0.95940E-03 Markov E=    -407.8038106     t=   140805.7
Qu      35687 E=     -407.8037775420 steps=  289 RMS= 0.93549E-03 Markov E=    -407.8038106     t=   140806.4
Qu      35688 E=     2082.3406227286 steps=  638 RMS= 0.86489E-03 Markov E=    -407.8037775     t=   140808.5
Qu      35689 E=     -381.1467757110 steps=  506 RMS= 0.96373E-03 Markov E=    -407.8037775     t=   140810.0
Qu      35690 E=     -395.8812807729 steps=  490 RMS= 0.98350E-03 Markov E=    -407.8037775     t=   140811.4
Qu      35691 E=     -385.2629464591 steps=  813 RMS= 0.54970E-03 Markov E=    -407.8037775     t=   140814.3
Qu      35692 E=     -385.1547234567 steps=  812 RMS= 0.87090E-03 Markov E=    -407.8037775     t=   140816.9
Qu      35693 E=     -390.2230311417 steps=  543 RMS= 0.87015E-03 Markov E=    -407.8037775     t=   140818.6
Qu      35694 E=     -392.8871827469 steps=  466 RMS= 0.85744E-03 Markov E=    -407.8037775     t=   140819.9
Qu      35695 E=     -403.1258333975 steps=  499 RMS= 0.89003E-03 Markov E=    -407.8037775     t=   140821.4
Qu      35696 E=     -403.1467387801 steps=  730 RMS= 0.74380E-03 Markov E=    -407.8037775     t=   140823.9
Qu      35697 E=     -403.5117109421 steps=  442 RMS= 0.87049E-03 Markov E=    -407.8037775     t=   140825.1
Qu      35698 E=     -403.1256609313 steps=  694 RMS= 0.79250E-03 Markov E=    -407.8037775     t=   140827.5
Qu      35699 E=     -391.0022769286 steps=  842 RMS= 0.94063E-03 Markov E=    -407.8037775     t=   140830.5
Qu      35700 E=     -389.1023519143 steps=  528 RMS= 0.81335E-03 Markov E=    -407.8037775     t=   140832.1
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      35701 E=     -376.0957599452 steps=  806 RMS= 0.91311E-03 Markov E=    -407.8037775     t=   140834.6
Qu      35702 E=     -393.2163583046 steps=  449 RMS= 0.95639E-03 Markov E=    -407.8037775     t=   140835.9
Qu      35703 E=     -403.1280470123 steps=  632 RMS= 0.99535E-03 Markov E=    -407.8037775     t=   140837.9
Qu      35704 E=   151052.3853277641 steps= 5132 RMS= 0.90468E-03 Markov E=    -407.8037775     t=   140859.7
Qu      35705 E=     -383.2519511342 steps=  689 RMS= 0.85911E-03 Markov E=    -407.8037775     t=   140862.0
Qu      35706 E=     -407.8037915932 steps=  368 RMS= 0.81386E-03 Markov E=    -407.8037775     t=   140863.0
Qu      35707 E=     -387.7201522201 steps=  622 RMS= 0.94801E-03 Markov E=    -407.8037916     t=   140865.0
Qu      35708 E=     3276.6041143191 steps=  732 RMS= 0.92811E-03 Markov E=    -407.8037916     t=   140867.5
Qu      35709 E=     -394.4982730653 steps=  479 RMS= 0.86705E-03 Markov E=    -407.8037916     t=   140868.9
Qu      35710 E=     -391.2144771385 steps=  464 RMS= 0.92803E-03 Markov E=    -407.8037916     t=   140870.2
Qu      35711 E=     -371.5270526075 steps= 1052 RMS= 0.48279E-03 Markov E=    -407.8037916     t=   140874.1
Qu      35712 E=     -407.8038006949 steps=  351 RMS= 0.87402E-03 Markov E=    -407.8037916     t=   140875.0
Qu      35713 E=     -388.2010146567 steps=  683 RMS= 0.74183E-03 Markov E=    -407.8038007     t=   140877.3
Qu      35714 E=     -382.0420180101 steps=  948 RMS= 0.84347E-03 Markov E=    -407.8038007     t=   140880.8
Qu      35715 E=     -388.2464314936 steps=  640 RMS= 0.75365E-03 Markov E=    -407.8038007     t=   140882.8
Qu      35716 E=     -407.8037823563 steps=  310 RMS= 0.91123E-03 Markov E=    -407.8038007     t=   140883.6
Qu      35717 E=     -389.7775528187 steps=  947 RMS= 0.87739E-03 Markov E=    -407.8037824     t=   140887.0
Qu      35718 E=     -391.2978984131 steps=  490 RMS= 0.88163E-03 Markov E=    -407.8037824     t=   140888.5
Qu      35719 E=     -407.8037898042 steps=  367 RMS= 0.78618E-03 Markov E=    -407.8037824     t=   140889.5
Qu      35720 E=     -407.8037839894 steps=  314 RMS= 0.91780E-03 Markov E=    -407.8037898     t=   140890.2
Qu      35721 E=     -395.1364368736 steps=  444 RMS= 0.68138E-03 Markov E=    -407.8037840     t=   140891.5
Qu      35722 E=     -389.0114293024 steps=  919 RMS= 0.92676E-03 Markov E=    -407.8037840     t=   140894.8
Qu      35723 E=     -403.1257136623 steps=  514 RMS= 0.94398E-03 Markov E=    -407.8037840     t=   140896.4
Qu      35724 E=     -407.8037481662 steps=  687 RMS= 0.97230E-03 Markov E=    -407.8037840     t=   140898.7
Qu      35725 E=     -389.7981846101 steps=  574 RMS= 0.78496E-03 Markov E=    -407.8037482     t=   140900.5
Qu      35726 E=     -388.9854588514 steps=  762 RMS= 0.93863E-03 Markov E=    -407.8037482     t=   140903.2
Qu      35727 E=     -389.0114415927 steps=  849 RMS= 0.68052E-03 Markov E=    -407.8037482     t=   140906.1
Qu      35728 E=     -407.7183400119 steps=  624 RMS= 0.87664E-03 Markov E=    -407.8037482     t=   140908.2
Qu      35729 E=     -388.1339635040 steps=  587 RMS= 0.86469E-03 Markov E=    -407.7183400     t=   140910.1
Qu      35730 E=     -407.7183261926 steps=  377 RMS= 0.92058E-03 Markov E=    -407.7183400     t=   140911.1
Qu      35731 E=     -403.5041897924 steps=  713 RMS= 0.66380E-03 Markov E=    -407.7183262     t=   140913.5
Qu      35732 E=     -386.9342122247 steps=  815 RMS= 0.92583E-03 Markov E=    -407.7183262     t=   140916.3
Qu      35733 E=     -407.7182846228 steps=  348 RMS= 0.84587E-03 Markov E=    -407.7183262     t=   140917.2
Qu      35734 E=     -403.5117097619 steps=  794 RMS= 0.68413E-03 Markov E=    -407.7182846     t=   140920.0
Qu      35735 E=     2084.5513554949 steps=  896 RMS= 0.99125E-03 Markov E=    -407.7182846     t=   140923.1
Qu      35736 E=     -407.7183256924 steps=  424 RMS= 0.95884E-03 Markov E=    -407.7182846     t=   140924.3
Qu      35737 E=     -388.3421958315 steps=  825 RMS= 0.94776E-03 Markov E=    -407.7183257     t=   140927.2
Qu      35738 E=     -406.2131707543 steps= 1043 RMS= 0.86850E-03 Markov E=    -407.7183257     t=   140931.1
Qu      35739 E=     -406.2131399682 steps=  377 RMS= 0.85895E-03 Markov E=    -406.2131708     t=   140932.1
Qu      35740 E=     -399.8483361335 steps=  445 RMS= 0.87445E-03 Markov E=    -406.2131400     t=   140933.3
Qu      35741 E=     -382.2571807103 steps=  884 RMS= 0.78290E-03 Markov E=    -406.2131400     t=   140936.5
Qu      35742 E=     -392.0328947110 steps=  626 RMS= 0.77225E-03 Markov E=    -406.2131400     t=   140938.5
Qu      35743 E=     -406.2131318771 steps=  372 RMS= 0.95366E-03 Markov E=    -406.2131400     t=   140939.4
Qu      35744 E=     2102.0211042865 steps=  705 RMS= 0.86807E-03 Markov E=    -406.2131319     t=   140941.8
Qu      35745 E=     -394.5160550348 steps=  816 RMS= 0.77547E-03 Markov E=    -406.2131319     t=   140944.5
Qu      35746 E=     -383.3652234153 steps=  635 RMS= 0.95578E-03 Markov E=    -406.2131319     t=   140946.6
Qu      35747 E=     -402.9006819874 steps=  557 RMS= 0.96463E-03 Markov E=    -406.2131319     t=   140948.3
Qu      35748 E=     3271.6066225697 steps=  790 RMS= 0.85695E-03 Markov E=    -406.2131319     t=   140951.0
Qu      35749 E=     -398.1560292695 steps=  598 RMS= 0.90013E-03 Markov E=    -406.2131319     t=   140952.9
Qu      35750 E=     -384.7436501635 steps=  569 RMS= 0.88031E-03 Markov E=    -406.2131319     t=   140954.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      35751 E=     -399.2403023396 steps=  435 RMS= 0.78205E-03 Markov E=    -406.2131319     t=   140955.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35752  did not converge
Qu      35752 E=   428815.7104864653 steps= 8191 RMS= 0.26963E-02 Markov E=    -406.2131319     t=   140992.3
WARNING - Quench   35753  did not converge
Qu      35753 E=  2324482.9802578480 steps=10000 RMS=  1.0890     Markov E=    -406.2131319     t=   141037.1
WARNING - Quench   35754  did not converge
Qu      35754 E=  1687973.6524021060 steps=10000 RMS= 0.54590     Markov E=    -406.2131319     t=   141081.8
Qu      35755 E=     -399.2501243849 steps=  599 RMS= 0.88644E-03 Markov E=    -406.2131319     t=   141083.7
Qu      35756 E=     -394.7507490737 steps=  676 RMS= 0.79635E-03 Markov E=    -406.2131319     t=   141086.0
Qu      35757 E=     -398.1560489321 steps=  463 RMS= 0.89169E-03 Markov E=    -406.2131319     t=   141087.3
WARNING - Quench   35758  did not converge
Qu      35758 E=  1971325.1611058850 steps=10000 RMS= 0.91093     Markov E=    -406.2131319     t=   141131.6
Qu      35759 E=     -406.2131196071 steps=  329 RMS= 0.86031E-03 Markov E=    -406.2131319     t=   141132.5
Qu      35760 E=     -382.2936498269 steps=  797 RMS= 0.88822E-03 Markov E=    -406.2131196     t=   141135.2
Qu      35761 E=     -406.2131201493 steps=  379 RMS= 0.97815E-03 Markov E=    -406.2131196     t=   141136.2
Qu      35762 E=     -406.2154766858 steps=  787 RMS= 0.63328E-03 Markov E=    -406.2131201     t=   141139.0
Qu      35763 E=     -382.2542192025 steps=  743 RMS= 0.92786E-03 Markov E=    -406.2154767     t=   141141.5
Qu      35764 E=     -376.9156338598 steps=  670 RMS= 0.87547E-03 Markov E=    -406.2154767     t=   141143.7
Qu      35765 E=     -385.4556684898 steps=  448 RMS= 0.98643E-03 Markov E=    -406.2154767     t=   141145.0
Qu      35766 E=     -380.4819154432 steps=  629 RMS= 0.84942E-03 Markov E=    -406.2154767     t=   141147.1
WARNING - Quench   35767  did not converge
Qu      35767 E=  1771771.2307256490 steps=10000 RMS= 0.80261     Markov E=    -406.2154767     t=   141191.4
Qu      35768 E=     -393.8657576982 steps=  941 RMS= 0.97744E-03 Markov E=    -406.2154767     t=   141194.7
Qu      35769 E=     -384.1368109159 steps=  471 RMS= 0.85881E-03 Markov E=    -406.2154767     t=   141196.1
Qu      35770 E=     -406.2132344476 steps=  705 RMS= 0.69251E-03 Markov E=    -406.2154767     t=   141198.5
Qu      35771 E=     -381.8017982029 steps=  571 RMS= 0.87477E-03 Markov E=    -406.2132344     t=   141200.2
Qu      35772 E=     -399.2403069479 steps=  475 RMS= 0.96678E-03 Markov E=    -406.2132344     t=   141201.6
Qu      35773 E=     -395.1774131610 steps=  601 RMS= 0.75594E-03 Markov E=    -406.2132344     t=   141203.6
Qu      35774 E=     -406.2132175635 steps=  550 RMS= 0.99098E-03 Markov E=    -406.2132344     t=   141205.3
Qu      35775 E=     -390.9672577650 steps=  753 RMS= 0.78114E-03 Markov E=    -406.2132176     t=   141207.9
Qu      35776 E=     -399.2402991615 steps=  515 RMS= 0.92856E-03 Markov E=    -406.2132176     t=   141209.5
Qu      35777 E=   146747.7748550587 steps= 4210 RMS= 0.97171E-03 Markov E=    -406.2132176     t=   141228.2
Qu      35778 E=     -391.8070749854 steps=  464 RMS= 0.97505E-03 Markov E=    -406.2132176     t=   141229.6
Qu      35779 E=     -399.2839744698 steps=  835 RMS= 0.88143E-03 Markov E=    -406.2132176     t=   141232.6
Qu      35780 E=     -375.4702456431 steps=  885 RMS= 0.80715E-03 Markov E=    -406.2132176     t=   141235.8
Qu      35781 E=     -390.8541186166 steps= 1163 RMS= 0.75006E-03 Markov E=    -406.2132176     t=   141240.0
Qu      35782 E=     -399.2403100231 steps=  491 RMS= 0.86151E-03 Markov E=    -406.2132176     t=   141241.5
Qu      35783 E=     -381.5645250731 steps=  559 RMS= 0.99477E-03 Markov E=    -406.2132176     t=   141243.3
Qu      35784 E=     -404.1436898976 steps=  588 RMS= 0.99695E-03 Markov E=    -406.2132176     t=   141245.2
Qu      35785 E=     -406.2131510104 steps=  523 RMS= 0.83345E-03 Markov E=    -406.2132176     t=   141246.8
Qu      35786 E=     -399.8483539686 steps=  505 RMS= 0.86078E-03 Markov E=    -406.2131510     t=   141248.4
Qu      35787 E=     -406.2131086006 steps=  290 RMS= 0.88786E-03 Markov E=    -406.2131510     t=   141249.1
Qu      35788 E=     -394.3583919293 steps=  673 RMS= 0.93163E-03 Markov E=    -406.2131086     t=   141251.4
Qu      35789 E=     -401.5517187522 steps=  862 RMS= 0.71074E-03 Markov E=    -406.2131086     t=   141254.5
Qu      35790 E=     -394.3586305192 steps=  528 RMS= 0.85481E-03 Markov E=    -406.2131086     t=   141256.1
Qu      35791 E=     -383.5316779581 steps=  612 RMS= 0.90729E-03 Markov E=    -406.2131086     t=   141258.1
Qu      35792 E=     -406.2131402478 steps=  329 RMS= 0.90657E-03 Markov E=    -406.2131086     t=   141258.9
Qu      35793 E=     -406.2131539359 steps=  395 RMS= 0.86542E-03 Markov E=    -406.2131402     t=   141260.0
Qu      35794 E=     -393.9672225622 steps=  685 RMS= 0.94553E-03 Markov E=    -406.2131539     t=   141262.2
Qu      35795 E=     -386.4356308876 steps=  965 RMS= 0.82151E-03 Markov E=    -406.2131539     t=   141265.7
Qu      35796 E=     -407.7142436895 steps=  834 RMS= 0.79383E-03 Markov E=    -406.2131539     t=   141268.8
Qu      35797 E=     -407.7183053052 steps=  394 RMS= 0.94587E-03 Markov E=    -407.7142437     t=   141269.8
Qu      35798 E=     -385.8889260237 steps=  948 RMS= 0.96280E-03 Markov E=    -407.7183053     t=   141273.4
Qu      35799 E=     -396.4408220448 steps=  759 RMS= 0.91968E-03 Markov E=    -407.7183053     t=   141276.1
Qu      35800 E=     -407.7183207515 steps=  353 RMS= 0.82771E-03 Markov E=    -407.7183053     t=   141277.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      35801 E=     -403.1257028860 steps=  452 RMS= 0.80689E-03 Markov E=    -407.7183208     t=   141278.4
Qu      35802 E=     -397.2695754281 steps=  559 RMS= 0.85709E-03 Markov E=    -407.7183208     t=   141280.2
Qu      35803 E=     -394.2846149225 steps=  766 RMS= 0.86159E-03 Markov E=    -407.7183208     t=   141282.8
Qu      35804 E=     -403.5116997740 steps=  504 RMS= 0.91829E-03 Markov E=    -407.7183208     t=   141284.3
Qu      35805 E=     -407.7183033316 steps=  345 RMS= 0.88453E-03 Markov E=    -407.7183208     t=   141285.2
Qu      35806 E=     -403.5041497553 steps=  670 RMS= 0.92837E-03 Markov E=    -407.7183033     t=   141287.5
Qu      35807 E=     -407.7183406342 steps=  399 RMS= 0.98993E-03 Markov E=    -407.7183033     t=   141288.6
Qu      35808 E=     -395.8411185456 steps=  415 RMS= 0.85867E-03 Markov E=    -407.7183406     t=   141289.8
Qu      35809 E=     -392.6472629457 steps=  642 RMS= 0.92525E-03 Markov E=    -407.7183406     t=   141291.9
Qu      35810 E=     -397.8397035234 steps=  726 RMS= 0.97568E-03 Markov E=    -407.7183406     t=   141294.4
Qu      35811 E=     -403.5117053044 steps=  501 RMS= 0.67282E-03 Markov E=    -407.7183406     t=   141295.9
Qu      35812 E=     -388.7721158359 steps=  784 RMS= 0.83594E-03 Markov E=    -407.7183406     t=   141298.6
Qu      35813 E=     -390.0983634665 steps=  760 RMS= 0.97932E-03 Markov E=    -407.7183406     t=   141301.2
Qu      35814 E=     -397.8566103833 steps=  474 RMS= 0.98945E-03 Markov E=    -407.7183406     t=   141302.6
Qu      35815 E=     -391.6092098419 steps=  682 RMS= 0.96093E-03 Markov E=    -407.7183406     t=   141304.9
Qu      35816 E=     -391.3076826863 steps=  709 RMS= 0.55591E-03 Markov E=    -407.7183406     t=   141307.4
Qu      35817 E=     -403.5429442212 steps=  746 RMS= 0.93008E-03 Markov E=    -407.7183406     t=   141310.0
Qu      35818 E=     -403.5116888211 steps=  450 RMS= 0.99509E-03 Markov E=    -407.7183406     t=   141311.3
Qu      35819 E=     -403.5117159711 steps=  525 RMS= 0.74030E-03 Markov E=    -407.7183406     t=   141312.9
Qu      35820 E=     -403.5117007322 steps=  465 RMS= 0.94474E-03 Markov E=    -403.5117160     t=   141314.3
Qu      35821 E=     -406.2266516824 steps=  509 RMS= 0.74464E-03 Markov E=    -403.5117007     t=   141315.8
Qu      35822 E=     -395.5417234792 steps=  611 RMS= 0.82925E-03 Markov E=    -406.2266517     t=   141317.8
Qu      35823 E=     -380.0694869942 steps=  623 RMS= 0.94801E-03 Markov E=    -406.2266517     t=   141319.8
Qu      35824 E=     -392.2918529881 steps=  433 RMS= 0.85790E-03 Markov E=    -406.2266517     t=   141321.0
Qu      35825 E=     -394.2250576507 steps=  839 RMS= 0.97468E-03 Markov E=    -406.2266517     t=   141324.0
Qu      35826 E=     -386.8595056297 steps=  912 RMS= 0.74728E-03 Markov E=    -406.2266517     t=   141327.3
Qu      35827 E=     -395.2461043380 steps=  676 RMS= 0.62202E-03 Markov E=    -406.2266517     t=   141329.6
Qu      35828 E=     -401.7572495709 steps=  604 RMS= 0.91327E-03 Markov E=    -406.2266517     t=   141331.5
Qu      35829 E=     -406.9274642164 steps=  740 RMS= 0.60195E-03 Markov E=    -406.2266517     t=   141334.1
Qu      35830 E=     -395.0029903608 steps=  442 RMS= 0.97427E-03 Markov E=    -406.9274642     t=   141335.4
Qu      35831 E=     -394.9706366625 steps=  551 RMS= 0.84359E-03 Markov E=    -406.9274642     t=   141337.1
Qu      35832 E=     -388.8949831655 steps=  813 RMS= 0.77818E-03 Markov E=    -406.9274642     t=   141339.9
Qu      35833 E=     -407.7183309561 steps=  618 RMS= 0.86604E-03 Markov E=    -406.9274642     t=   141342.0
Qu      35834 E=     -399.0556628585 steps=  471 RMS= 0.93156E-03 Markov E=    -407.7183310     t=   141343.4
Qu      35835 E=     -407.7183139296 steps=  781 RMS= 0.89982E-03 Markov E=    -407.7183310     t=   141346.3
Qu      35836 E=     -403.5117095505 steps=  600 RMS= 0.92805E-03 Markov E=    -407.7183139     t=   141348.3
Qu      35837 E=     -403.5116922095 steps=  515 RMS= 0.77902E-03 Markov E=    -407.7183139     t=   141349.9
Qu      35838 E=     -385.0596724979 steps=  718 RMS= 0.81285E-03 Markov E=    -407.7183139     t=   141352.4
WARNING - Quench   35839  did not converge
Qu      35839 E=   374103.3975518746 steps=10000 RMS=  1.0156     Markov E=    -407.7183139     t=   141398.3
Qu      35840 E=     3317.3466693363 steps=  733 RMS= 0.94732E-03 Markov E=    -407.7183139     t=   141401.0
Qu      35841 E=     -403.5116905019 steps=  750 RMS= 0.80865E-03 Markov E=    -407.7183139     t=   141403.6
Qu      35842 E=     -403.5116937874 steps=  595 RMS= 0.76902E-03 Markov E=    -407.7183139     t=   141405.5
Qu      35843 E=     -406.5101443357 steps=  466 RMS= 0.79964E-03 Markov E=    -407.7183139     t=   141406.9
Qu      35844 E=     -389.2922034281 steps=  658 RMS= 0.68907E-03 Markov E=    -407.7183139     t=   141409.0
Qu      35845 E=     -407.7183021331 steps=  353 RMS= 0.85800E-03 Markov E=    -407.7183139     t=   141410.0
Qu      35846 E=     -396.7387693029 steps=  532 RMS= 0.95699E-03 Markov E=    -407.7183021     t=   141411.7
Qu      35847 E=     -383.9015121908 steps=  727 RMS= 0.87571E-03 Markov E=    -407.7183021     t=   141414.2
Qu      35848 E=     -376.0176485256 steps=  753 RMS= 0.80791E-03 Markov E=    -407.7183021     t=   141416.5
Qu      35849 E=     -385.6803356709 steps= 1032 RMS= 0.40211E-03 Markov E=    -407.7183021     t=   141420.3
Qu      35850 E=     -383.7505121681 steps=  898 RMS= 0.86556E-03 Markov E=    -407.7183021     t=   141423.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      35851 E=     -403.5155787540 steps=  698 RMS= 0.98649E-03 Markov E=    -407.7183021     t=   141425.8
Qu      35852 E=     -407.6634550679 steps=  353 RMS= 0.91562E-03 Markov E=    -407.7183021     t=   141426.7
Qu      35853 E=     -397.5202966710 steps=  872 RMS= 0.90655E-03 Markov E=    -407.6634551     t=   141429.8
Qu      35854 E=     -384.3375468864 steps=  594 RMS= 0.94290E-03 Markov E=    -407.6634551     t=   141431.7
Qu      35855 E=     -388.8128550038 steps=  703 RMS= 0.90971E-03 Markov E=    -407.6634551     t=   141434.1
Qu      35856 E=     -407.6634485604 steps=  335 RMS= 0.90740E-03 Markov E=    -407.6634551     t=   141435.0
Qu      35857 E=     -384.6020859789 steps=  672 RMS= 0.65343E-03 Markov E=    -407.6634486     t=   141437.3
Qu      35858 E=     -399.1185991171 steps=  829 RMS= 0.82032E-03 Markov E=    -407.6634486     t=   141440.1
Qu      35859 E=     -407.7183001822 steps=  387 RMS= 0.92179E-03 Markov E=    -407.6634486     t=   141441.2
Qu      35860 E=     -407.8038043338 steps=  487 RMS= 0.84306E-03 Markov E=    -407.7183002     t=   141442.6
Qu      35861 E=     -403.1256870720 steps=  613 RMS= 0.93167E-03 Markov E=    -407.8038043     t=   141444.6
Qu      35862 E=     -386.0941747346 steps=  695 RMS= 0.99003E-03 Markov E=    -407.8038043     t=   141447.0
Qu      35863 E=     -407.7976104513 steps=  573 RMS= 0.88573E-03 Markov E=    -407.8038043     t=   141448.8
Qu      35864 E=     -375.8733883136 steps=  744 RMS= 0.63524E-03 Markov E=    -407.7976105     t=   141451.3
Qu      35865 E=     -386.9289677588 steps=  740 RMS= 0.76488E-03 Markov E=    -407.7976105     t=   141453.9
Qu      35866 E=     2932.0628595589 steps=  670 RMS= 0.91934E-03 Markov E=    -407.7976105     t=   141456.1
Qu      35867 E=     -403.1257277970 steps=  479 RMS= 0.97227E-03 Markov E=    -407.7976105     t=   141457.6
Qu      35868 E=     -396.3287070945 steps=  512 RMS= 0.64804E-03 Markov E=    -407.7976105     t=   141459.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35869  did not converge
Qu      35869 E=   557879.1554653456 steps= 7213 RMS= 0.64571E-02 Markov E=    -407.7976105     t=   141492.0
Qu      35870 E=     -407.8038069682 steps=  506 RMS= 0.96438E-03 Markov E=    -407.7976105     t=   141493.5
Qu      35871 E=     -402.7486917461 steps=  775 RMS= 0.95624E-03 Markov E=    -407.8038070     t=   141496.2
Qu      35872 E=     -390.6789771084 steps=  909 RMS= 0.53575E-03 Markov E=    -407.8038070     t=   141499.5
Qu      35873 E=     -385.2848892097 steps=  554 RMS= 0.88758E-03 Markov E=    -407.8038070     t=   141501.3
Qu      35874 E=     -403.1256937931 steps=  507 RMS= 0.95042E-03 Markov E=    -407.8038070     t=   141502.8
Qu      35875 E=     -397.3331622822 steps=  446 RMS= 0.83991E-03 Markov E=    -407.8038070     t=   141504.1
Qu      35876 E=     -388.3139370254 steps=  906 RMS= 0.88611E-03 Markov E=    -407.8038070     t=   141507.3
Qu      35877 E=     3267.8485527764 steps=  982 RMS= 0.98344E-03 Markov E=    -407.8038070     t=   141510.9
Qu      35878 E=     -399.2277155876 steps=  627 RMS= 0.99955E-03 Markov E=    -407.8038070     t=   141513.0
Qu      35879 E=     -403.1390492339 steps=  586 RMS= 0.81526E-03 Markov E=    -407.8038070     t=   141514.9
Qu      35880 E=     -395.4929772298 steps=  468 RMS= 0.97702E-03 Markov E=    -407.8038070     t=   141516.3
Qu      35881 E=     -402.7242292053 steps=  640 RMS= 0.91993E-03 Markov E=    -407.8038070     t=   141518.4
Qu      35882 E=     -403.1256967221 steps=  854 RMS= 0.94339E-03 Markov E=    -407.8038070     t=   141521.5
Qu      35883 E=     -404.2491053370 steps=  435 RMS= 0.92150E-03 Markov E=    -407.8038070     t=   141522.7
Qu      35884 E=     -403.1556302707 steps=  762 RMS= 0.91786E-03 Markov E=    -407.8038070     t=   141525.3
Qu      35885 E=     -407.8037708847 steps=  312 RMS= 0.85962E-03 Markov E=    -407.8038070     t=   141526.1
Qu      35886 E=     -387.8888737965 steps=  414 RMS= 0.67018E-03 Markov E=    -407.8037709     t=   141527.3
Qu      35887 E=     -403.1257132588 steps=  493 RMS= 0.88040E-03 Markov E=    -407.8037709     t=   141528.8
Qu      35888 E=     -394.1160825338 steps=  618 RMS= 0.65089E-03 Markov E=    -403.1257133     t=   141530.9
Qu      35889 E=     -407.7183369370 steps=  757 RMS= 0.54884E-03 Markov E=    -403.1257133     t=   141533.6
Qu      35890 E=     -403.5117081119 steps=  526 RMS= 0.74707E-03 Markov E=    -407.7183369     t=   141535.3
Qu      35891 E=     -400.2836867339 steps=  613 RMS= 0.93783E-03 Markov E=    -407.7183369     t=   141537.3
Qu      35892 E=     3276.8898263289 steps= 1193 RMS= 0.77308E-03 Markov E=    -407.7183369     t=   141541.8
Qu      35893 E=     -403.0046034005 steps=  504 RMS= 0.96893E-03 Markov E=    -407.7183369     t=   141543.3
Qu      35894 E=     -381.8448399551 steps=  743 RMS= 0.81644E-03 Markov E=    -407.7183369     t=   141545.9
Qu      35895 E=     -403.5178263560 steps=  730 RMS= 0.85481E-03 Markov E=    -407.7183369     t=   141548.3
Qu      35896 E=     -403.5117020123 steps=  434 RMS= 0.98340E-03 Markov E=    -407.7183369     t=   141549.6
Qu      35897 E=     -403.5117151442 steps=  714 RMS= 0.75029E-03 Markov E=    -407.7183369     t=   141552.0
Qu      35898 E=     -406.5101600284 steps=  498 RMS= 0.74588E-03 Markov E=    -407.7183369     t=   141553.5
Qu      35899 E=     -401.0419589967 steps=  591 RMS= 0.96349E-03 Markov E=    -407.7183369     t=   141555.4
Qu      35900 E=     -406.5101311164 steps=  502 RMS= 0.95807E-03 Markov E=    -407.7183369     t=   141556.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      35901 E=     -394.2838270021 steps=  703 RMS= 0.95478E-03 Markov E=    -406.5101311     t=   141559.3
Qu      35902 E=     3274.7032007231 steps= 1517 RMS= 0.85908E-03 Markov E=    -406.5101311     t=   141565.3
Qu      35903 E=     -401.0612841038 steps=  668 RMS= 0.76797E-03 Markov E=    -406.5101311     t=   141567.5
Qu      35904 E=     -394.2838191534 steps=  586 RMS= 0.86523E-03 Markov E=    -406.5101311     t=   141569.4
Qu      35905 E=     -403.0045896281 steps=  439 RMS= 0.93946E-03 Markov E=    -406.5101311     t=   141570.6
Qu      35906 E=     -393.1037358090 steps=  672 RMS= 0.75113E-03 Markov E=    -406.5101311     t=   141572.8
Qu      35907 E=     -402.6983623192 steps=  633 RMS= 0.86473E-03 Markov E=    -406.5101311     t=   141575.0
Qu      35908 E=     -394.2846441194 steps=  719 RMS= 0.80960E-03 Markov E=    -406.5101311     t=   141577.4
Qu      35909 E=     -403.5117055109 steps=  614 RMS= 0.88220E-03 Markov E=    -406.5101311     t=   141579.4
Qu      35910 E=     -403.0046094019 steps=  515 RMS= 0.80092E-03 Markov E=    -406.5101311     t=   141581.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35911  did not converge
Qu      35911 E=     1681.0706798825 steps=  113 RMS=  9771.4     Markov E=    -406.5101311     t=   141582.3
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      35912 E=     -403.4974798271 steps=  767 RMS= 0.82778E-03 Markov E=    -406.5101311     t=   141584.9
Qu      35913 E=     -407.8038107868 steps=  491 RMS= 0.93447E-03 Markov E=    -406.5101311     t=   141586.4
Qu      35914 E=     -407.8037985132 steps=  436 RMS= 0.85865E-03 Markov E=    -407.8038108     t=   141587.7
Qu      35915 E=     -391.6998405095 steps=  771 RMS= 0.86188E-03 Markov E=    -407.8037985     t=   141590.4
Qu      35916 E=     -407.8038108747 steps=  481 RMS= 0.82801E-03 Markov E=    -407.8037985     t=   141591.9
Qu      35917 E=     -389.0721667772 steps=  645 RMS= 0.86578E-03 Markov E=    -407.8038109     t=   141594.0
Qu      35918 E=     -394.4982851248 steps=  523 RMS= 0.87897E-03 Markov E=    -407.8038109     t=   141595.6
Qu      35919 E=     -407.8037945099 steps=  395 RMS= 0.91920E-03 Markov E=    -407.8038109     t=   141596.7
Qu      35920 E=     -403.1180929905 steps=  868 RMS= 0.92131E-03 Markov E=    -407.8037945     t=   141599.7
Qu      35921 E=     -403.1256938025 steps=  383 RMS= 0.98464E-03 Markov E=    -407.8037945     t=   141600.8
Qu      35922 E=     -377.9785210859 steps=  956 RMS= 0.76540E-03 Markov E=    -407.8037945     t=   141603.9
Qu      35923 E=     -403.1256847745 steps=  589 RMS= 0.97276E-03 Markov E=    -407.8037945     t=   141605.8
Qu      35924 E=     -403.1257112492 steps=  522 RMS= 0.87808E-03 Markov E=    -407.8037945     t=   141607.4
Qu      35925 E=     -396.4911071035 steps=  761 RMS= 0.83972E-03 Markov E=    -407.8037945     t=   141610.0
Qu      35926 E=     -403.1315376780 steps=  756 RMS= 0.99402E-03 Markov E=    -407.8037945     t=   141612.6
Qu      35927 E=     -393.9055405201 steps=  338 RMS= 0.96712E-03 Markov E=    -407.8037945     t=   141613.5
Qu      35928 E=     -403.1306585280 steps=  651 RMS= 0.80640E-03 Markov E=    -407.8037945     t=   141615.7
Qu      35929 E=     -399.9401383725 steps=  737 RMS= 0.95198E-03 Markov E=    -407.8037945     t=   141618.3
Qu      35930 E=     -391.0919142201 steps= 1082 RMS= 0.48412E-03 Markov E=    -407.8037945     t=   141622.4
Qu      35931 E=     -388.0716486053 steps=  643 RMS= 0.82616E-03 Markov E=    -407.8037945     t=   141624.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35932  did not converge
Qu      35932 E=     -399.2427201297 steps=  993 RMS= 0.27811E-01 Markov E=    -407.8037945     t=   141628.4
Qu      35933 E=     -403.1328215776 steps=  775 RMS= 0.75090E-03 Markov E=    -407.8037945     t=   141631.0
Qu      35934 E=     -387.7799664217 steps=  601 RMS= 0.93125E-03 Markov E=    -407.8037945     t=   141633.0
Qu      35935 E=     -377.2949623118 steps=  592 RMS= 0.95772E-03 Markov E=    -407.8037945     t=   141634.9
Qu      35936 E=     -403.1257083457 steps=  509 RMS= 0.95321E-03 Markov E=    -407.8037945     t=   141636.5
Qu      35937 E=     -403.1256446976 steps=  409 RMS= 0.94998E-03 Markov E=    -407.8037945     t=   141637.6
WARNING - Quench   35938  did not converge
Qu      35938 E=   940724.7087744060 steps=10000 RMS= 0.21903     Markov E=    -407.8037945     t=   141682.3
Qu      35939 E=     -399.2161955347 steps=  943 RMS= 0.80278E-03 Markov E=    -407.8037945     t=   141685.8
Qu      35940 E=     -382.6871916794 steps=  586 RMS= 0.99660E-03 Markov E=    -407.8037945     t=   141687.7
Qu      35941 E=     -407.8038764282 steps=  500 RMS= 0.80392E-03 Markov E=    -407.8037945     t=   141689.2
Qu      35942 E=     -407.8037905890 steps=  433 RMS= 0.88057E-03 Markov E=    -407.8038764     t=   141690.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35943  did not converge
Qu      35943 E=     -382.2958406260 steps=  986 RMS=  801.22     Markov E=    -407.8037906     t=   141694.0
Qu      35944 E=     -389.9078362259 steps=  616 RMS= 0.82486E-03 Markov E=    -407.8037906     t=   141696.1
Qu      35945 E=     -386.5761123823 steps=  488 RMS= 0.69004E-03 Markov E=    -407.8037906     t=   141697.6
Qu      35946 E=     -386.1436785144 steps=  942 RMS= 0.96353E-03 Markov E=    -407.8037906     t=   141700.9
Qu      35947 E=     -395.4028407870 steps=  405 RMS= 0.98684E-03 Markov E=    -407.8037906     t=   141702.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   35948  did not converge
Qu      35948 E=     2927.3307034373 steps=  993 RMS= 0.28173E-01 Markov E=    -407.8037906     t=   141705.7
Qu      35949 E=     3276.5245504533 steps=  923 RMS= 0.84342E-03 Markov E=    -407.8037906     t=   141709.0
Qu      35950 E=     -389.7825436693 steps=  427 RMS= 0.95961E-03 Markov E=    -407.8037906     t=   141710.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      35951 E=     -390.6346001815 steps=  499 RMS= 0.97833E-03 Markov E=    -407.8037906     t=   141711.7
Qu      35952 E=     -403.1256830898 steps=  613 RMS= 0.99235E-03 Markov E=    -407.8037906     t=   141713.7
WARNING - Quench   35953  did not converge
Qu      35953 E=   390548.9706018180 steps=10000 RMS= 0.47139     Markov E=    -407.8037906     t=   141758.1
Qu      35954 E=     -389.0722020543 steps=  581 RMS= 0.81396E-03 Markov E=    -407.8037906     t=   141760.0
Qu      35955 E=     -397.3331532930 steps=  436 RMS= 0.77357E-03 Markov E=    -407.8037906     t=   141761.2
Qu      35956 E=     -403.1257255898 steps=  631 RMS= 0.84895E-03 Markov E=    -407.8037906     t=   141763.3
Qu      35957 E=     -394.4297114350 steps=  384 RMS= 0.83511E-03 Markov E=    -407.8037906     t=   141764.3
Qu      35958 E=     -405.5319704865 steps=  345 RMS= 0.85055E-03 Markov E=    -407.8037906     t=   141765.2
Qu      35959 E=     -405.5319837926 steps=  330 RMS= 0.98032E-03 Markov E=    -405.5319705     t=   141766.1
Qu      35960 E=     -397.5941361964 steps=  661 RMS= 0.98237E-03 Markov E=    -405.5319838     t=   141768.3
Qu      35961 E=     -405.5319985117 steps=  472 RMS= 0.92374E-03 Markov E=    -405.5319838     t=   141769.6
Qu      35962 E=     -391.4449598341 steps=  729 RMS= 0.98614E-03 Markov E=    -405.5319985     t=   141772.1
Qu      35963 E=     -394.4279697898 steps=  428 RMS= 0.74320E-03 Markov E=    -405.5319985     t=   141773.4
Qu      35964 E=     -397.5941639992 steps=  460 RMS= 0.95536E-03 Markov E=    -405.5319985     t=   141774.7
Qu      35965 E=     -387.5959075508 steps=  559 RMS= 0.98611E-03 Markov E=    -405.5319985     t=   141776.4
Qu      35966 E=     -405.5319831481 steps=  329 RMS= 0.99105E-03 Markov E=    -405.5319985     t=   141777.3
Qu      35967 E=     -401.0034642116 steps=  435 RMS= 0.91922E-03 Markov E=    -405.5319831     t=   141778.5
Qu      35968 E=     -383.4988634393 steps=  500 RMS= 0.93455E-03 Markov E=    -405.5319831     t=   141780.0
Qu      35969 E=     -405.5319716946 steps=  319 RMS= 0.95104E-03 Markov E=    -405.5319831     t=   141780.8
Qu      35970 E=     -407.8038004804 steps=  348 RMS= 0.94922E-03 Markov E=    -405.5319717     t=   141781.7
Qu      35971 E=     -386.2440049916 steps=  829 RMS= 0.95567E-03 Markov E=    -407.8038005     t=   141784.7
Qu      35972 E=     -407.8037777408 steps=  442 RMS= 0.88512E-03 Markov E=    -407.8038005     t=   141786.0
Qu      35973 E=     -393.8542684743 steps=  447 RMS= 0.97169E-03 Markov E=    -407.8037777     t=   141787.3
Qu      35974 E=     -403.1259108796 steps=  808 RMS= 0.86130E-03 Markov E=    -407.8037777     t=   141790.2
Qu      35975 E=     -400.8867771230 steps=  452 RMS= 0.85137E-03 Markov E=    -407.8037777     t=   141791.5
Qu      35976 E=     -403.1256951084 steps=  452 RMS= 0.94037E-03 Markov E=    -407.8037777     t=   141792.8
Qu      35977 E=     -407.8037955975 steps=  416 RMS= 0.98977E-03 Markov E=    -407.8037777     t=   141794.0
Qu      35978 E=     -407.8038104014 steps=  865 RMS= 0.88585E-03 Markov E=    -407.8037956     t=   141797.1
Qu      35979 E=     -386.2618893281 steps=  500 RMS= 0.96909E-03 Markov E=    -407.8038104     t=   141798.6
Qu      35980 E=     -407.8038119360 steps=  462 RMS= 0.97744E-03 Markov E=    -407.8038104     t=   141800.0
Qu      35981 E=     -403.1256768097 steps=  434 RMS= 0.93865E-03 Markov E=    -407.8038119     t=   141801.2
Qu      35982 E=     -391.9096928341 steps=  632 RMS= 0.99971E-03 Markov E=    -407.8038119     t=   141803.4
Qu      35983 E=     -397.3822958126 steps=  418 RMS= 0.71162E-03 Markov E=    -407.8038119     t=   141804.5
Qu      35984 E=     -407.8038104186 steps=  452 RMS= 0.83991E-03 Markov E=    -407.8038119     t=   141805.8
Qu      35985 E=     5769.3728401602 steps=  899 RMS= 0.87372E-03 Markov E=    -407.8038104     t=   141809.1
Qu      35986 E=     -397.3822858365 steps=  486 RMS= 0.81267E-03 Markov E=    -407.8038104     t=   141810.6
Qu      35987 E=     -400.3424314089 steps=  455 RMS= 0.92085E-03 Markov E=    -407.8038104     t=   141811.9
Qu      35988 E=     -407.8037980927 steps=  394 RMS= 0.94821E-03 Markov E=    -407.8038104     t=   141813.0
Qu      35989 E=     -391.8957808652 steps=  708 RMS= 0.95894E-03 Markov E=    -407.8037981     t=   141815.4
Qu      35990 E=     -407.8038094157 steps=  494 RMS= 0.95348E-03 Markov E=    -407.8037981     t=   141816.9
Qu      35991 E=     -403.1306484141 steps=  626 RMS= 0.90768E-03 Markov E=    -407.8038094     t=   141818.9
Qu      35992 E=     -396.0603978796 steps=  567 RMS= 0.99401E-03 Markov E=    -407.8038094     t=   141820.7
Qu      35993 E=     -406.6802762464 steps=  581 RMS= 0.84661E-03 Markov E=    -407.8038094     t=   141822.6
Qu      35994 E=     -384.3794601918 steps= 1030 RMS= 0.82343E-03 Markov E=    -406.6802762     t=   141826.2
Qu      35995 E=     -394.4923630994 steps=  404 RMS= 0.98958E-03 Markov E=    -406.6802762     t=   141827.3
Qu      35996 E=     -406.6802833315 steps=  475 RMS= 0.98838E-03 Markov E=    -406.6802762     t=   141828.7
Qu      35997 E=     -394.0385182383 steps=  451 RMS= 0.82106E-03 Markov E=    -406.6802833     t=   141830.0
Qu      35998 E=     -384.3242001926 steps=  705 RMS= 0.86337E-03 Markov E=    -406.6802833     t=   141832.4
Qu      35999 E=     -386.4473688302 steps=  721 RMS= 0.90197E-03 Markov E=    -406.6802833     t=   141834.8
WARNING - Quench   36000  did not converge
Qu      36000 E=   417274.4113960852 steps=10000 RMS= 0.25998     Markov E=    -406.6802833     t=   141881.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36001  did not converge
Qu      36001 E=   555782.4413010434 steps= 8026 RMS= 0.39161E-02 Markov E=    -406.6802833     t=   141918.2
Qu      36002 E=     -388.3428113813 steps=  577 RMS= 0.91658E-03 Markov E=    -406.6802833     t=   141920.1
Qu      36003 E=     -399.3318391416 steps=  456 RMS= 0.88435E-03 Markov E=    -406.6802833     t=   141921.4
WARNING - Quench   36004  did not converge
Qu      36004 E=  1029142.6880217370 steps=10000 RMS=  7.2242     Markov E=    -406.6802833     t=   141966.8
Qu      36005 E=     -395.0701233132 steps=  681 RMS= 0.97123E-03 Markov E=    -406.6802833     t=   141969.1
Qu      36006 E=     -406.6802691869 steps=  334 RMS= 0.96777E-03 Markov E=    -406.6802833     t=   141970.0
Qu      36007 E=     -400.5971939292 steps=  624 RMS= 0.88108E-03 Markov E=    -406.6802692     t=   141972.4
Qu      36008 E=     -395.0701236382 steps=  565 RMS= 0.88329E-03 Markov E=    -406.6802692     t=   141974.4
Qu      36009 E=     -407.8037885262 steps=  554 RMS= 0.98863E-03 Markov E=    -406.6802692     t=   141976.5
Qu      36010 E=     -403.1257008626 steps=  443 RMS= 0.80291E-03 Markov E=    -407.8037885     t=   141977.9
Qu      36011 E=     -392.3807713320 steps=  622 RMS= 0.97473E-03 Markov E=    -407.8037885     t=   141980.4
Qu      36012 E=     -407.8037921768 steps=  403 RMS= 0.88508E-03 Markov E=    -407.8037885     t=   141981.7
Qu      36013 E=     -388.3752091540 steps=  637 RMS= 0.96605E-03 Markov E=    -407.8037922     t=   141984.1
Qu      36014 E=     -395.0701268794 steps=  595 RMS= 0.78051E-03 Markov E=    -407.8037922     t=   141986.3
Qu      36015 E=     -403.1258634644 steps=  606 RMS= 0.89142E-03 Markov E=    -407.8037922     t=   141988.6
Qu      36016 E=     -389.6623327603 steps=  847 RMS= 0.84035E-03 Markov E=    -407.8037922     t=   141992.4
Qu      36017 E=     -407.8038064906 steps=  494 RMS= 0.81999E-03 Markov E=    -407.8037922     t=   141994.1
Qu      36018 E=     -403.1257022035 steps=  497 RMS= 0.84985E-03 Markov E=    -407.8038065     t=   141995.8
Qu      36019 E=     -375.2536518363 steps=  633 RMS= 0.75665E-03 Markov E=    -407.8038065     t=   141998.2
Qu      36020 E=     -371.0922008504 steps=  993 RMS= 0.63813E-03 Markov E=    -407.8038065     t=   142002.8
Qu      36021 E=     -403.1257180733 steps=  503 RMS= 0.66365E-03 Markov E=    -407.8038065     t=   142004.6
Qu      36022 E=     -403.1258199976 steps=  581 RMS= 0.82130E-03 Markov E=    -407.8038065     t=   142006.8
Qu      36023 E=     -405.5319768973 steps=  363 RMS= 0.88330E-03 Markov E=    -407.8038065     t=   142007.8
Qu      36024 E=     -405.6755733694 steps=  360 RMS= 0.93831E-03 Markov E=    -407.8038065     t=   142008.9
Qu      36025 E=     -401.3155528059 steps=  459 RMS= 0.98201E-03 Markov E=    -405.6755734     t=   142010.4
Qu      36026 E=     -401.3155633721 steps=  495 RMS= 0.92230E-03 Markov E=    -405.6755734     t=   142012.1
Qu      36027 E=     -397.5284990441 steps=  475 RMS= 0.49079E-03 Markov E=    -405.6755734     t=   142013.7
Qu      36028 E=     -386.9288541878 steps=  573 RMS= 0.97590E-03 Markov E=    -405.6755734     t=   142015.7
Qu      36029 E=     -404.5620121231 steps=  642 RMS= 0.84043E-03 Markov E=    -405.6755734     t=   142018.2
Qu      36030 E=     -396.3612774817 steps=  512 RMS= 0.85717E-03 Markov E=    -404.5620121     t=   142020.0
Qu      36031 E=     -385.6247230806 steps=  869 RMS= 0.99848E-03 Markov E=    -404.5620121     t=   142023.9
Qu      36032 E=     -385.7001559176 steps=  775 RMS= 0.82389E-03 Markov E=    -404.5620121     t=   142027.2
Qu      36033 E=     -404.5620013546 steps=  371 RMS= 0.90309E-03 Markov E=    -404.5620121     t=   142028.2
Qu      36034 E=     -399.4477878542 steps=  570 RMS= 0.97154E-03 Markov E=    -404.5620014     t=   142030.4
Qu      36035 E=     -388.4161714166 steps=  816 RMS= 0.87268E-03 Markov E=    -404.5620014     t=   142033.9
Qu      36036 E=     -397.5284928913 steps=  526 RMS= 0.93281E-03 Markov E=    -404.5620014     t=   142035.8
Qu      36037 E=     -401.1649357684 steps=  740 RMS= 0.75615E-03 Markov E=    -404.5620014     t=   142038.8
Qu      36038 E=     -401.3155466760 steps=  430 RMS= 0.92573E-03 Markov E=    -404.5620014     t=   142040.2
Qu      36039 E=     -401.3155518949 steps=  491 RMS= 0.97348E-03 Markov E=    -404.5620014     t=   142041.9
Qu      36040 E=     -394.5237322412 steps=  586 RMS= 0.82616E-03 Markov E=    -404.5620014     t=   142044.1
Qu      36041 E=     -397.5284754970 steps=  542 RMS= 0.78397E-03 Markov E=    -404.5620014     t=   142046.1
Qu      36042 E=     -401.3155584512 steps=  585 RMS= 0.77310E-03 Markov E=    -404.5620014     t=   142048.3
Qu      36043 E=     -397.3433727335 steps=  428 RMS= 0.95604E-03 Markov E=    -404.5620014     t=   142049.7
Qu      36044 E=     -395.6272506691 steps=  445 RMS= 0.97810E-03 Markov E=    -404.5620014     t=   142051.1
Qu      36045 E=     -405.6755872936 steps=  458 RMS= 0.66268E-03 Markov E=    -404.5620014     t=   142052.7
Qu      36046 E=     2976.0753332900 steps=  760 RMS= 0.82178E-03 Markov E=    -405.6755873     t=   142055.8
Qu      36047 E=     -397.5284452611 steps=  472 RMS= 0.77879E-03 Markov E=    -405.6755873     t=   142057.4
Qu      36048 E=     -405.6755575900 steps=  579 RMS= 0.91015E-03 Markov E=    -405.6755873     t=   142059.6
Qu      36049 E=     -395.6273091504 steps=  514 RMS= 0.74142E-03 Markov E=    -405.6755576     t=   142061.4
Qu      36050 E=     -397.6205396440 steps=  745 RMS= 0.98581E-03 Markov E=    -405.6755576     t=   142064.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      36051 E=     -385.2124444994 steps=  709 RMS= 0.83326E-03 Markov E=    -405.6755576     t=   142067.5
Qu      36052 E=     -384.2396092403 steps=  905 RMS= 0.91516E-03 Markov E=    -405.6755576     t=   142071.6
Qu      36053 E=     -401.2108371481 steps=  761 RMS= 0.95106E-03 Markov E=    -405.6755576     t=   142074.8
Qu      36054 E=     -397.5284625638 steps=  474 RMS= 0.99221E-03 Markov E=    -405.6755576     t=   142076.4
Qu      36055 E=     -404.5620001900 steps=  446 RMS= 0.89744E-03 Markov E=    -405.6755576     t=   142077.8
Qu      36056 E=     -405.0179892155 steps=  385 RMS= 0.92631E-03 Markov E=    -405.6755576     t=   142079.0
Qu      36057 E=     -391.5755132659 steps=  527 RMS= 0.95395E-03 Markov E=    -405.6755576     t=   142080.9
Qu      36058 E=     -405.2300149794 steps=  633 RMS= 0.82509E-03 Markov E=    -405.6755576     t=   142083.4
Qu      36059 E=     -401.3155452145 steps=  415 RMS= 0.82249E-03 Markov E=    -405.6755576     t=   142084.7
Qu      36060 E=     -401.3155441619 steps=  525 RMS= 0.71847E-03 Markov E=    -405.6755576     t=   142086.5
Qu      36061 E=     -405.2300773090 steps=  512 RMS= 0.79999E-03 Markov E=    -405.6755576     t=   142088.3
Qu      36062 E=     -405.2300856144 steps=  757 RMS= 0.60975E-03 Markov E=    -405.2300773     t=   142091.4
Qu      36063 E=     -405.2300790454 steps=  670 RMS= 0.99926E-03 Markov E=    -405.2300856     t=   142094.1
Qu      36064 E=     -394.2257155768 steps=  547 RMS= 0.83850E-03 Markov E=    -405.2300790     t=   142096.1
Qu      36065 E=     -405.2300429938 steps=  346 RMS= 0.97849E-03 Markov E=    -405.2300790     t=   142097.1
Qu      36066 E=     -385.9296349571 steps=  582 RMS= 0.99111E-03 Markov E=    -405.2300430     t=   142099.3
Qu      36067 E=     -405.2300717988 steps=  794 RMS= 0.93189E-03 Markov E=    -405.2300430     t=   142102.6
Qu      36068 E=     2101.3910617152 steps=  492 RMS= 0.89995E-03 Markov E=    -405.2300718     t=   142104.3
Qu      36069 E=     -379.7475599045 steps=  811 RMS= 0.97467E-03 Markov E=    -405.2300718     t=   142107.7
Qu      36070 E=     -398.6658860015 steps=  530 RMS= 0.89189E-03 Markov E=    -405.2300718     t=   142109.5
Qu      36071 E=     -405.2300388751 steps=  741 RMS= 0.84315E-03 Markov E=    -405.2300718     t=   142112.6
Qu      36072 E=     -405.2439823404 steps=  838 RMS= 0.97607E-03 Markov E=    -405.2300389     t=   142116.3
Qu      36073 E=     -405.2300825485 steps=  721 RMS= 0.75474E-03 Markov E=    -405.2439823     t=   142119.3
Qu      36074 E=     -401.3154481890 steps= 1034 RMS= 0.95367E-03 Markov E=    -405.2300825     t=   142124.1
Qu      36075 E=     -405.2300718511 steps=  400 RMS= 0.85017E-03 Markov E=    -405.2300825     t=   142125.3
Qu      36076 E=     -405.2300420586 steps=  580 RMS= 0.97578E-03 Markov E=    -405.2300719     t=   142127.5
Qu      36077 E=     -405.2300730895 steps=  380 RMS= 0.77642E-03 Markov E=    -405.2300421     t=   142128.6
Qu      36078 E=     -399.6507785154 steps=  400 RMS= 0.75519E-03 Markov E=    -405.2300731     t=   142129.9
Qu      36079 E=     -401.7572119589 steps=  464 RMS= 0.97874E-03 Markov E=    -405.2300731     t=   142131.4
Qu      36080 E=     -398.5184965522 steps=  491 RMS= 0.89518E-03 Markov E=    -405.2300731     t=   142133.1
Qu      36081 E=     -405.2293921604 steps=  880 RMS= 0.89756E-03 Markov E=    -405.2300731     t=   142137.0
Qu      36082 E=     -401.3175312528 steps=  609 RMS= 0.95654E-03 Markov E=    -405.2293922     t=   142139.4
Qu      36083 E=     -405.2300706742 steps=  774 RMS= 0.99278E-03 Markov E=    -405.2293922     t=   142142.7
Qu      36084 E=     2976.9666436403 steps=  647 RMS= 0.86945E-03 Markov E=    -405.2300707     t=   142145.3
Qu      36085 E=     -387.9548814951 steps=  503 RMS= 0.84538E-03 Markov E=    -405.2300707     t=   142147.0
Qu      36086 E=     -405.2436125357 steps=  752 RMS= 0.86816E-03 Markov E=    -405.2300707     t=   142150.2
Qu      36087 E=     2091.4303658002 steps=  637 RMS= 0.90781E-03 Markov E=    -405.2436125     t=   142152.7
Qu      36088 E=     -398.6658403794 steps=  401 RMS= 0.97272E-03 Markov E=    -405.2436125     t=   142154.0
Qu      36089 E=     -405.2300704712 steps=  429 RMS= 0.83641E-03 Markov E=    -405.2436125     t=   142155.4
Qu      36090 E=     -384.1471373299 steps=  769 RMS= 0.70145E-03 Markov E=    -405.2300705     t=   142158.6
Qu      36091 E=     -395.5063231204 steps=  464 RMS= 0.84487E-03 Markov E=    -405.2300705     t=   142160.2
Qu      36092 E=     3285.4925899017 steps=  929 RMS= 0.84819E-03 Markov E=    -405.2300705     t=   142164.2
Qu      36093 E=     -387.0062942358 steps=  791 RMS= 0.78466E-03 Markov E=    -405.2300705     t=   142167.6
Qu      36094 E=     -405.2300556383 steps=  749 RMS= 0.97653E-03 Markov E=    -405.2300705     t=   142170.7
Qu      36095 E=     -405.2300780704 steps=  824 RMS= 0.54393E-03 Markov E=    -405.2300556     t=   142174.2
Qu      36096 E=     -405.2300473277 steps=  368 RMS= 0.95133E-03 Markov E=    -405.2300781     t=   142175.3
Qu      36097 E=     -395.8947104276 steps=  775 RMS= 0.69345E-03 Markov E=    -405.2300473     t=   142178.6
Qu      36098 E=     -399.6507767173 steps=  465 RMS= 0.97604E-03 Markov E=    -405.2300473     t=   142180.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36099  did not converge
Qu      36099 E=  4100326.0069603010 steps= 9859 RMS= 0.12111     Markov E=    -405.2300473     t=   142236.9
Qu      36100 E=     3316.3644967291 steps=  770 RMS= 0.99816E-03 Markov E=    -405.2300473     t=   142240.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      36101 E=     -405.2300374254 steps=  606 RMS= 0.56643E-03 Markov E=    -405.2300473     t=   142242.6
Qu      36102 E=     -401.3155580431 steps=  654 RMS= 0.70518E-03 Markov E=    -405.2300374     t=   142245.2
Qu      36103 E=     -399.6506659046 steps=  512 RMS= 0.94362E-03 Markov E=    -405.2300374     t=   142247.0
Qu      36104 E=     -405.2860933473 steps=  799 RMS= 0.89103E-03 Markov E=    -405.2300374     t=   142250.4
Qu      36105 E=     -405.2300854321 steps=  436 RMS= 0.68403E-03 Markov E=    -405.2860933     t=   142251.8
Qu      36106 E=     -389.0525784804 steps=  624 RMS= 0.79963E-03 Markov E=    -405.2300854     t=   142254.2
Qu      36107 E=     -405.2300675611 steps=  485 RMS= 0.99170E-03 Markov E=    -405.2300854     t=   142255.9
Qu      36108 E=     -405.2300633614 steps=  399 RMS= 0.89599E-03 Markov E=    -405.2300676     t=   142257.1
Qu      36109 E=     -405.2300862283 steps=  820 RMS= 0.92346E-03 Markov E=    -405.2300634     t=   142260.6
Qu      36110 E=     -391.7705781179 steps=  690 RMS= 0.90826E-03 Markov E=    -405.2300862     t=   142263.4
Qu      36111 E=     -405.6755917355 steps=  537 RMS= 0.82283E-03 Markov E=    -405.2300862     t=   142265.3
Qu      36112 E=     -397.5350438116 steps=  675 RMS= 0.92339E-03 Markov E=    -405.6755917     t=   142268.0
Qu      36113 E=     -397.5283472857 steps=  716 RMS= 0.71484E-03 Markov E=    -405.6755917     t=   142271.0
Qu      36114 E=     -401.3175276368 steps=  551 RMS= 0.97975E-03 Markov E=    -405.6755917     t=   142273.0
Qu      36115 E=     -386.5468312407 steps=  672 RMS= 0.82631E-03 Markov E=    -405.6755917     t=   142275.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36116  did not converge
Qu      36116 E=   374108.5238229598 steps= 8102 RMS= 0.86036E-02 Markov E=    -405.6755917     t=   142321.7
Qu      36117 E=     -397.5284842884 steps=  508 RMS= 0.88565E-03 Markov E=    -405.6755917     t=   142323.5
Qu      36118 E=     -394.9859483407 steps=  592 RMS= 0.99933E-03 Markov E=    -405.6755917     t=   142325.7
Qu      36119 E=     -401.3155065947 steps=  449 RMS= 0.82152E-03 Markov E=    -405.6755917     t=   142327.2
Qu      36120 E=     -387.7882978608 steps=  609 RMS= 0.72306E-03 Markov E=    -405.6755917     t=   142329.6
Qu      36121 E=     -388.6261993284 steps=  845 RMS= 0.53898E-03 Markov E=    -405.6755917     t=   142333.3
Qu      36122 E=     -405.6755908903 steps=  362 RMS= 0.76328E-03 Markov E=    -405.6755917     t=   142334.3
Qu      36123 E=     -401.3155400638 steps=  457 RMS= 0.94454E-03 Markov E=    -405.6755909     t=   142335.9
Qu      36124 E=     -401.3155542493 steps=  394 RMS= 0.83876E-03 Markov E=    -405.6755909     t=   142337.1
Qu      36125 E=     -401.3155440617 steps=  449 RMS= 0.88715E-03 Markov E=    -405.6755909     t=   142338.6
Qu      36126 E=     -399.2604005325 steps=  491 RMS= 0.99519E-03 Markov E=    -405.6755909     t=   142340.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36127  did not converge
Qu      36127 E=  1061140.1019946680 steps= 7567 RMS= 0.20200E-01 Markov E=    -405.6755909     t=   142383.5
Qu      36128 E=     -397.5284547170 steps=  617 RMS= 0.95573E-03 Markov E=    -405.6755909     t=   142385.9
Qu      36129 E=     3315.4488309433 steps=  895 RMS= 0.84186E-03 Markov E=    -405.6755909     t=   142389.8
Qu      36130 E=     -405.2300598880 steps=  888 RMS= 0.82641E-03 Markov E=    -405.6755909     t=   142393.7
Qu      36131 E=     -396.9648440741 steps=  672 RMS= 0.93939E-03 Markov E=    -405.2300599     t=   142396.3
Qu      36132 E=     -397.5284886009 steps=  516 RMS= 0.84406E-03 Markov E=    -405.2300599     t=   142398.2
WARNING - Quench   36133  did not converge
Qu      36133 E=   606846.8883773768 steps=10000 RMS=  1.0653     Markov E=    -405.2300599     t=   142456.4
Qu      36134 E=     -398.6658730740 steps=  424 RMS= 0.74521E-03 Markov E=    -405.2300599     t=   142457.7
Qu      36135 E=     -392.3691564311 steps=  806 RMS= 0.97977E-03 Markov E=    -405.2300599     t=   142461.2
Qu      36136 E=     -391.9248041060 steps=  596 RMS= 0.93837E-03 Markov E=    -405.2300599     t=   142463.4
Qu      36137 E=     -405.3150027423 steps=  818 RMS= 0.90499E-03 Markov E=    -405.2300599     t=   142466.8
Qu      36138 E=     -398.6658785564 steps=  475 RMS= 0.95965E-03 Markov E=    -405.3150027     t=   142468.4
Qu      36139 E=     -405.2300942216 steps=  960 RMS= 0.35804E-03 Markov E=    -405.3150027     t=   142472.7
Qu      36140 E=     -394.2117657515 steps=  727 RMS= 0.97890E-03 Markov E=    -405.2300942     t=   142475.7
Qu      36141 E=     -405.2300770607 steps=  701 RMS= 0.84598E-03 Markov E=    -405.2300942     t=   142478.6
Qu      36142 E=     -405.2300531855 steps=  408 RMS= 0.91991E-03 Markov E=    -405.2300771     t=   142479.8
Qu      36143 E=     -405.2300488247 steps=  644 RMS= 0.89811E-03 Markov E=    -405.2300532     t=   142482.3
Qu      36144 E=     -401.0419777358 steps=  824 RMS= 0.63164E-03 Markov E=    -405.2300488     t=   142485.9
Qu      36145 E=     -403.5117105953 steps=  626 RMS= 0.93689E-03 Markov E=    -405.2300488     t=   142488.3
Qu      36146 E=     -403.5117092973 steps=  379 RMS= 0.89767E-03 Markov E=    -403.5117106     t=   142489.5
Qu      36147 E=     -399.2132557585 steps=  427 RMS= 0.97807E-03 Markov E=    -403.5117093     t=   142490.8
Qu      36148 E=     -403.5116933358 steps=  449 RMS= 0.86151E-03 Markov E=    -403.5117093     t=   142492.3
Qu      36149 E=     -403.5118358482 steps=  583 RMS= 0.94240E-03 Markov E=    -403.5116933     t=   142494.5
Qu      36150 E=     -403.5116846886 steps=  596 RMS= 0.84843E-03 Markov E=    -403.5118358     t=   142496.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      36151 E=     -403.5116917264 steps=  360 RMS= 0.84225E-03 Markov E=    -403.5116847     t=   142497.8
Qu      36152 E=     -407.7183327253 steps=  644 RMS= 0.80771E-03 Markov E=    -403.5116917     t=   142500.3
Qu      36153 E=     -403.5117078867 steps=  496 RMS= 0.78141E-03 Markov E=    -407.7183327     t=   142502.1
Qu      36154 E=     -403.5117025795 steps=  413 RMS= 0.73458E-03 Markov E=    -407.7183327     t=   142503.4
Qu      36155 E=     -402.3219138912 steps=  806 RMS= 0.87911E-03 Markov E=    -407.7183327     t=   142506.7
Qu      36156 E=     -394.2838036310 steps=  522 RMS= 0.97036E-03 Markov E=    -407.7183327     t=   142508.5
Qu      36157 E=     -407.7183180603 steps=  364 RMS= 0.91302E-03 Markov E=    -407.7183327     t=   142509.5
Qu      36158 E=     -403.5117022129 steps=  459 RMS= 0.96289E-03 Markov E=    -407.7183181     t=   142511.1
Qu      36159 E=     -394.2838281972 steps=  511 RMS= 0.99749E-03 Markov E=    -407.7183181     t=   142512.8
Qu      36160 E=     -403.5117100261 steps=  507 RMS= 0.95637E-03 Markov E=    -407.7183181     t=   142514.6
Qu      36161 E=     -403.5116891268 steps=  498 RMS= 0.89424E-03 Markov E=    -407.7183181     t=   142516.4
Qu      36162 E=     -403.5117044719 steps=  485 RMS= 0.84996E-03 Markov E=    -407.7183181     t=   142518.2
Qu      36163 E=     -403.5117927342 steps=  678 RMS= 0.95235E-03 Markov E=    -407.7183181     t=   142520.8
Qu      36164 E=     -403.6100666088 steps=  766 RMS= 0.69197E-03 Markov E=    -407.7183181     t=   142524.0
Qu      36165 E=     -372.5455657723 steps=  735 RMS= 0.89551E-03 Markov E=    -407.7183181     t=   142527.1
Qu      36166 E=     -403.5117086352 steps=  577 RMS= 0.64996E-03 Markov E=    -407.7183181     t=   142529.2
Qu      36167 E=     -394.2838175815 steps=  534 RMS= 0.98298E-03 Markov E=    -407.7183181     t=   142531.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36168  did not converge
Qu      36168 E=  1771763.8626623660 steps= 7098 RMS= 0.51608E-01 Markov E=    -407.7183181     t=   142571.0
Qu      36169 E=     -398.2231480689 steps=  614 RMS= 0.79978E-03 Markov E=    -407.7183181     t=   142573.4
Qu      36170 E=     -403.5118552717 steps=  528 RMS= 0.97805E-03 Markov E=    -407.7183181     t=   142575.3
Qu      36171 E=     -390.0620101638 steps=  709 RMS= 0.80577E-03 Markov E=    -407.7183181     t=   142578.1
Qu      36172 E=     -403.5117179372 steps=  676 RMS= 0.87686E-03 Markov E=    -407.7183181     t=   142580.8
Qu      36173 E=     -401.0419572155 steps=  786 RMS= 0.94533E-03 Markov E=    -407.7183181     t=   142584.1
Qu      36174 E=     -390.4775835054 steps=  620 RMS= 0.82202E-03 Markov E=    -407.7183181     t=   142586.5
Qu      36175 E=   147671.3342407050 steps= 4411 RMS= 0.85404E-03 Markov E=    -407.7183181     t=   142611.2
Qu      36176 E=     -398.2232682462 steps=  662 RMS= 0.80992E-03 Markov E=    -407.7183181     t=   142613.9
Qu      36177 E=     -403.5117110346 steps=  611 RMS= 0.87502E-03 Markov E=    -407.7183181     t=   142616.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36178  did not converge
Qu      36178 E=     -389.0154523179 steps=  992 RMS= 0.17473E-01 Markov E=    -403.5117110     t=   142620.9
Qu      36179 E=     -391.7961293511 steps=  612 RMS= 0.98561E-03 Markov E=    -403.5117110     t=   142623.3
Qu      36180 E=     -403.5117198661 steps=  489 RMS= 0.54876E-03 Markov E=    -403.5117110     t=   142625.0
Qu      36181 E=     -407.7183318074 steps=  384 RMS= 0.75837E-03 Markov E=    -403.5117199     t=   142626.1
Qu      36182 E=     -385.7481771847 steps=  637 RMS= 0.90222E-03 Markov E=    -407.7183318     t=   142628.7
Qu      36183 E=     -401.0420057790 steps=  488 RMS= 0.83011E-03 Markov E=    -407.7183318     t=   142630.4
Qu      36184 E=     -403.5117083541 steps=  478 RMS= 0.98222E-03 Markov E=    -407.7183318     t=   142632.0
Qu      36185 E=     -396.7387677956 steps=  479 RMS= 0.99733E-03 Markov E=    -407.7183318     t=   142633.6
Qu      36186 E=     -390.5537573328 steps=  569 RMS= 0.72707E-03 Markov E=    -407.7183318     t=   142635.8
Qu      36187 E=     -394.2838150282 steps=  708 RMS= 0.92033E-03 Markov E=    -407.7183318     t=   142638.8
Qu      36188 E=     -379.1332667751 steps=  960 RMS= 0.78192E-03 Markov E=    -407.7183318     t=   142642.7
Qu      36189 E=     -403.5117092167 steps=  692 RMS= 0.63702E-03 Markov E=    -407.7183318     t=   142645.5
Qu      36190 E=     -401.5939300367 steps=  585 RMS= 0.96206E-03 Markov E=    -407.7183318     t=   142647.7
Qu      36191 E=   146695.9317629860 steps= 3973 RMS= 0.55943E-03 Markov E=    -407.7183318     t=   142669.3
Qu      36192 E=     -373.3820426476 steps=  554 RMS= 0.91601E-03 Markov E=    -407.7183318     t=   142671.4
Qu      36193 E=     -401.0419876626 steps=  798 RMS= 0.85238E-03 Markov E=    -407.7183318     t=   142674.8
Qu      36194 E=     -403.5116825562 steps=  674 RMS= 0.77477E-03 Markov E=    -407.7183318     t=   142677.6
Qu      36195 E=     -407.7183127993 steps=  422 RMS= 0.86921E-03 Markov E=    -407.7183318     t=   142678.9
Qu      36196 E=     -393.4057896258 steps=  770 RMS= 0.97307E-03 Markov E=    -407.7183128     t=   142682.2
Qu      36197 E=     -407.7183078774 steps=  326 RMS= 0.97976E-03 Markov E=    -407.7183128     t=   142683.1
Qu      36198 E=   405328.2896980506 steps= 9726 RMS= 0.84072E-03 Markov E=    -407.7183079     t=   142738.4
Qu      36199 E=     -383.9532627760 steps=  711 RMS= 0.88501E-03 Markov E=    -407.7183079     t=   142741.4
Qu      36200 E=     -403.5117028717 steps=  562 RMS= 0.90288E-03 Markov E=    -407.7183079     t=   142743.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      36201 E=     -407.7183319455 steps=  367 RMS= 0.80996E-03 Markov E=    -407.7183079     t=   142744.7
Qu      36202 E=     -403.5118093257 steps=  633 RMS= 0.84687E-03 Markov E=    -407.7183319     t=   142747.2
Qu      36203 E=     -403.5117045705 steps=  635 RMS= 0.89839E-03 Markov E=    -407.7183319     t=   142749.7
Qu      36204 E=     -402.1835031123 steps=  858 RMS= 0.96374E-03 Markov E=    -403.5117046     t=   142753.4
Qu      36205 E=     -383.6533293540 steps=  637 RMS= 0.70867E-03 Markov E=    -403.5117046     t=   142755.9
Qu      36206 E=     -391.9480441585 steps=  803 RMS= 0.79867E-03 Markov E=    -403.5117046     t=   142759.3
Qu      36207 E=     -403.5212454877 steps=  861 RMS= 0.87660E-03 Markov E=    -403.5117046     t=   142762.9
Qu      36208 E=   147670.5676887341 steps= 4202 RMS= 0.92946E-03 Markov E=    -403.5212455     t=   142785.8
Qu      36209 E=     -403.5117223195 steps=  507 RMS= 0.93048E-03 Markov E=    -403.5212455     t=   142787.6
Qu      36210 E=     -403.5511137815 steps=  791 RMS= 0.61205E-03 Markov E=    -403.5117223     t=   142791.0
Qu      36211 E=     -403.5116952801 steps=  592 RMS= 0.99704E-03 Markov E=    -403.5511138     t=   142793.2
Qu      36212 E=     -397.5533251042 steps=  403 RMS= 0.93772E-03 Markov E=    -403.5116953     t=   142794.5
Qu      36213 E=     -396.7386520443 steps=  631 RMS= 0.88565E-03 Markov E=    -403.5116953     t=   142797.0
Qu      36214 E=     -397.2296427672 steps=  553 RMS= 0.99975E-03 Markov E=    -403.5116953     t=   142799.0
Qu      36215 E=     -403.5099789914 steps=  683 RMS= 0.91687E-03 Markov E=    -403.5116953     t=   142801.8
Qu      36216 E=     -398.2807594568 steps=  849 RMS= 0.63071E-03 Markov E=    -403.5099790     t=   142805.3
Qu      36217 E=     -396.7387726816 steps=  721 RMS= 0.92575E-03 Markov E=    -403.5099790     t=   142808.3
Qu      36218 E=     -406.5101360419 steps=  584 RMS= 0.88881E-03 Markov E=    -403.5099790     t=   142810.5
Qu      36219 E=     -406.5101021798 steps=  379 RMS= 0.92836E-03 Markov E=    -406.5101360     t=   142811.6
Qu      36220 E=     -383.1924981721 steps=  507 RMS= 0.89324E-03 Markov E=    -406.5101022     t=   142813.3
Qu      36221 E=     -385.2240172033 steps=  751 RMS= 0.72959E-03 Markov E=    -406.5101022     t=   142816.4
Qu      36222 E=     -403.5117080748 steps=  680 RMS= 0.92943E-03 Markov E=    -406.5101022     t=   142819.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36223  did not converge
Qu      36223 E=   557878.4800900987 steps= 6143 RMS= 0.21833E-01 Markov E=    -403.5117081     t=   142854.1
Qu      36224 E=     -388.2308578272 steps=  628 RMS= 0.93471E-03 Markov E=    -403.5117081     t=   142856.5
Qu      36225 E=     -407.7183367304 steps=  715 RMS= 0.93724E-03 Markov E=    -403.5117081     t=   142859.5
Qu      36226 E=     -403.6513201688 steps=  706 RMS= 0.86876E-03 Markov E=    -407.7183367     t=   142862.5
Qu      36227 E=     -405.4514888768 steps=  609 RMS= 0.87999E-03 Markov E=    -407.7183367     t=   142864.8
Qu      36228 E=     -385.0597442582 steps=  780 RMS= 0.78757E-03 Markov E=    -407.7183367     t=   142868.1
Qu      36229 E=     -401.0420159132 steps=  883 RMS= 0.91127E-03 Markov E=    -407.7183367     t=   142872.1
Qu      36230 E=     -403.5117099286 steps=  479 RMS= 0.75203E-03 Markov E=    -407.7183367     t=   142873.7
Qu      36231 E=     -407.7183431819 steps=  389 RMS= 0.83294E-03 Markov E=    -407.7183367     t=   142874.9
Qu      36232 E=     -407.7182395519 steps=  322 RMS= 0.99642E-03 Markov E=    -407.7183432     t=   142875.8
Qu      36233 E=     -403.5117141372 steps=  644 RMS= 0.85325E-03 Markov E=    -407.7182396     t=   142878.4
Qu      36234 E=     -403.5117047246 steps=  562 RMS= 0.95990E-03 Markov E=    -407.7182396     t=   142880.4
Qu      36235 E=     -407.7183361627 steps=  481 RMS= 0.92995E-03 Markov E=    -407.7182396     t=   142882.1
Qu      36236 E=     -390.0619969958 steps=  709 RMS= 0.80074E-03 Markov E=    -407.7183362     t=   142884.9
Qu      36237 E=     -396.4856715638 steps=  711 RMS= 0.87526E-03 Markov E=    -407.7183362     t=   142887.8
Qu      36238 E=     -403.5117189813 steps=  684 RMS= 0.80564E-03 Markov E=    -407.7183362     t=   142890.5
Qu      36239 E=     -407.7183205410 steps=  362 RMS= 0.93050E-03 Markov E=    -407.7183362     t=   142891.5
Qu      36240 E=     -403.5116987299 steps=  415 RMS= 0.98945E-03 Markov E=    -407.7183205     t=   142892.8
Qu      36241 E=     -403.5117096399 steps=  468 RMS= 0.93007E-03 Markov E=    -407.7183205     t=   142894.4
Qu      36242 E=     -377.9566492779 steps=  841 RMS= 0.95185E-03 Markov E=    -407.7183205     t=   142898.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36243  did not converge
Qu      36243 E=   557872.7656427975 steps= 3979 RMS= 0.72926E-02 Markov E=    -407.7183205     t=   142919.9
Qu      36244 E=     -398.7725663936 steps=  459 RMS= 0.81133E-03 Markov E=    -407.7183205     t=   142921.4
Qu      36245 E=     -402.9225538748 steps=  361 RMS= 0.99934E-03 Markov E=    -407.7183205     t=   142922.5
Qu      36246 E=     -399.3404688303 steps=  730 RMS= 0.73867E-03 Markov E=    -407.7183205     t=   142925.5
Qu      36247 E=     -403.5117118790 steps=  649 RMS= 0.63466E-03 Markov E=    -407.7183205     t=   142928.1
Qu      36248 E=     -405.4457326766 steps=  391 RMS= 0.87346E-03 Markov E=    -407.7183205     t=   142929.2
Qu      36249 E=     -403.5116887025 steps=  407 RMS= 0.97272E-03 Markov E=    -407.7183205     t=   142930.5
Qu      36250 E=     -407.8037802410 steps=  374 RMS= 0.87855E-03 Markov E=    -407.7183205     t=   142931.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      36251 E=     -407.8038002441 steps=  386 RMS= 0.95284E-03 Markov E=    -407.8037802     t=   142932.7
Qu      36252 E=     -399.2161585159 steps=  950 RMS= 0.98859E-03 Markov E=    -407.8038002     t=   142937.0
Qu      36253 E=     -403.1257110913 steps=  510 RMS= 0.77564E-03 Markov E=    -407.8038002     t=   142938.8
Qu      36254 E=     -389.4168047149 steps=  498 RMS= 0.85062E-03 Markov E=    -407.8038002     t=   142940.4
Qu      36255 E=     -388.0716570697 steps=  497 RMS= 0.96968E-03 Markov E=    -407.8038002     t=   142942.1
Qu      36256 E=     -389.0749587623 steps=  497 RMS= 0.98119E-03 Markov E=    -407.8038002     t=   142943.8
Qu      36257 E=     -403.1257099165 steps=  476 RMS= 0.93058E-03 Markov E=    -407.8038002     t=   142945.4
Qu      36258 E=     -377.2449802375 steps=  627 RMS= 0.85687E-03 Markov E=    -407.8038002     t=   142947.8
Qu      36259 E=     -407.8037767190 steps=  326 RMS= 0.94238E-03 Markov E=    -407.8038002     t=   142948.7
Qu      36260 E=     -403.1257192073 steps=  425 RMS= 0.84979E-03 Markov E=    -407.8037767     t=   142949.9
Qu      36261 E=     2973.6858443851 steps=  787 RMS= 0.69374E-03 Markov E=    -403.1257192     t=   142952.6
Qu      36262 E=     -403.1257020389 steps=  421 RMS= 0.96619E-03 Markov E=    -403.1257192     t=   142953.8
Qu      36263 E=     2975.2867323856 steps=  557 RMS= 0.98448E-03 Markov E=    -403.1257020     t=   142955.6
Qu      36264 E=     -382.7311463923 steps=  613 RMS= 0.80022E-03 Markov E=    -403.1257020     t=   142957.5
Qu      36265 E=     3277.4639002669 steps=  818 RMS= 0.92429E-03 Markov E=    -403.1257020     t=   142960.3
Qu      36266 E=     -403.1256767649 steps=  445 RMS= 0.92839E-03 Markov E=    -403.1257020     t=   142961.6
Qu      36267 E=     -403.1471958396 steps=  769 RMS= 0.83597E-03 Markov E=    -403.1256768     t=   142964.2
Qu      36268 E=     -403.1257125929 steps=  419 RMS= 0.92190E-03 Markov E=    -403.1471958     t=   142965.4
Qu      36269 E=     -407.7183513116 steps= 1123 RMS= 0.72870E-03 Markov E=    -403.1257126     t=   142969.6
Qu      36270 E=     -403.5117118879 steps=  486 RMS= 0.96806E-03 Markov E=    -407.7183513     t=   142971.1
Qu      36271 E=     -407.7183273189 steps=  438 RMS= 0.75846E-03 Markov E=    -407.7183513     t=   142972.3
Qu      36272 E=     -379.8246688458 steps=  616 RMS= 0.68247E-03 Markov E=    -407.7183273     t=   142974.3
Qu      36273 E=     -403.5117129484 steps=  509 RMS= 0.74083E-03 Markov E=    -407.7183273     t=   142975.9
Qu      36274 E=     -403.5117123478 steps=  595 RMS= 0.79778E-03 Markov E=    -407.7183273     t=   142977.8
Qu      36275 E=     -392.7043087282 steps=  505 RMS= 0.99544E-03 Markov E=    -407.7183273     t=   142979.3
Qu      36276 E=     -406.5100895192 steps=  400 RMS= 0.92024E-03 Markov E=    -407.7183273     t=   142980.4
Qu      36277 E=     -403.5116896249 steps=  442 RMS= 0.98150E-03 Markov E=    -407.7183273     t=   142981.7
Qu      36278 E=     -397.6226671127 steps=  627 RMS= 0.81851E-03 Markov E=    -407.7183273     t=   142983.8
Qu      36279 E=     -403.5640310368 steps=  644 RMS= 0.85689E-03 Markov E=    -407.7183273     t=   142986.0
Qu      36280 E=     -403.5230855284 steps=  721 RMS= 0.79105E-03 Markov E=    -407.7183273     t=   142988.4
Qu      36281 E=     -403.5116900831 steps=  448 RMS= 0.97292E-03 Markov E=    -403.5230855     t=   142989.7
Qu      36282 E=     -403.5117130213 steps=  622 RMS= 0.81419E-03 Markov E=    -403.5116901     t=   142991.7
Qu      36283 E=     -403.5116751455 steps=  531 RMS= 0.99221E-03 Markov E=    -403.5117130     t=   142993.3
Qu      36284 E=     -399.5250543785 steps=  477 RMS= 0.97008E-03 Markov E=    -403.5116751     t=   142994.8
Qu      36285 E=     -392.1824356585 steps=  662 RMS= 0.95308E-03 Markov E=    -403.5116751     t=   142997.0
Qu      36286 E=     -403.5116924849 steps=  378 RMS= 0.91693E-03 Markov E=    -403.5116751     t=   142998.0
Qu      36287 E=     -393.6477669502 steps=  589 RMS= 0.92045E-03 Markov E=    -403.5116925     t=   142999.8
Qu      36288 E=     -403.5116551601 steps=  463 RMS= 0.97818E-03 Markov E=    -403.5116925     t=   143001.2
Qu      36289 E=     -403.5117231329 steps=  590 RMS= 0.82775E-03 Markov E=    -403.5116552     t=   143003.1
Qu      36290 E=     -403.5116810980 steps=  437 RMS= 0.89181E-03 Markov E=    -403.5117231     t=   143004.3
Qu      36291 E=     -403.5117119294 steps=  508 RMS= 0.90067E-03 Markov E=    -403.5116811     t=   143005.9
Qu      36292 E=     -401.5897462789 steps=  481 RMS= 0.98809E-03 Markov E=    -403.5117119     t=   143007.3
Qu      36293 E=     -403.5115996064 steps=  615 RMS= 0.94431E-03 Markov E=    -401.5897463     t=   143009.3
Qu      36294 E=     -403.5164286393 steps=  705 RMS= 0.70122E-03 Markov E=    -403.5115996     t=   143011.7
Qu      36295 E=     -403.5301525377 steps=  803 RMS= 0.80649E-03 Markov E=    -403.5164286     t=   143014.5
Qu      36296 E=     -401.5102800390 steps=  502 RMS= 0.59238E-03 Markov E=    -403.5301525     t=   143016.0
Qu      36297 E=     -401.9546084433 steps=  469 RMS= 0.90173E-03 Markov E=    -401.5102800     t=   143017.4
Qu      36298 E=     -398.8955100185 steps=  505 RMS= 0.94750E-03 Markov E=    -401.9546084     t=   143018.9
Qu      36299 E=     -401.9546383042 steps=  371 RMS= 0.99839E-03 Markov E=    -401.9546084     t=   143019.9
Qu      36300 E=     -388.8931387365 steps=  487 RMS= 0.80081E-03 Markov E=    -401.9546383     t=   143021.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      36301 E=     -390.7019097185 steps=  718 RMS= 0.81139E-03 Markov E=    -401.9546383     t=   143023.8
Qu      36302 E=     -392.4369774233 steps=  561 RMS= 0.94402E-03 Markov E=    -401.9546383     t=   143025.6
Qu      36303 E=     -386.5222931596 steps=  651 RMS= 0.83078E-03 Markov E=    -401.9546383     t=   143027.8
Qu      36304 E=     -398.8955247257 steps=  447 RMS= 0.97035E-03 Markov E=    -401.9546383     t=   143029.0
Qu      36305 E=     -406.6009869045 steps=  477 RMS= 0.95929E-03 Markov E=    -401.9546383     t=   143030.4
Qu      36306 E=     -398.2253694115 steps=  512 RMS= 0.93411E-03 Markov E=    -406.6009869     t=   143032.0
Qu      36307 E=     -398.2253618554 steps=  515 RMS= 0.91791E-03 Markov E=    -406.6009869     t=   143033.5
Qu      36308 E=     -391.9916818557 steps=  782 RMS= 0.90676E-03 Markov E=    -406.6009869     t=   143036.2
Qu      36309 E=     -388.8999565685 steps=  544 RMS= 0.95456E-03 Markov E=    -406.6009869     t=   143037.9
Qu      36310 E=     -375.6782601027 steps=  604 RMS= 0.99399E-03 Markov E=    -406.6009869     t=   143039.9
Qu      36311 E=     -398.8954572320 steps=  637 RMS= 0.75442E-03 Markov E=    -406.6009869     t=   143042.0
Qu      36312 E=     -398.2253427865 steps=  413 RMS= 0.88602E-03 Markov E=    -406.6009869     t=   143043.1
Qu      36313 E=     -406.6009001541 steps=  362 RMS= 0.92347E-03 Markov E=    -406.6009869     t=   143044.1
Qu      36314 E=     -390.2480552772 steps=  506 RMS= 0.79771E-03 Markov E=    -406.6009002     t=   143045.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36315  did not converge
Qu      36315 E=   559880.1867758421 steps=  222 RMS=  1933.0     Markov E=    -406.6009002     t=   143047.3
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      36316 E=     -398.2253617032 steps=  483 RMS= 0.83455E-03 Markov E=    -406.6009002     t=   143048.7
Qu      36317 E=     -389.1125803244 steps=  841 RMS= 0.65869E-03 Markov E=    -406.6009002     t=   143051.7
Qu      36318 E=     -402.4612616259 steps=  400 RMS= 0.70555E-03 Markov E=    -406.6009002     t=   143052.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36319  did not converge
Qu      36319 E=   557877.5425211285 steps= 4265 RMS= 0.76860E-02 Markov E=    -406.6009002     t=   143071.8
Qu      36320 E=     -406.6009478053 steps=  362 RMS= 0.87491E-03 Markov E=    -406.6009002     t=   143072.7
Qu      36321 E=     -387.3470451724 steps=  725 RMS= 0.74636E-03 Markov E=    -406.6009478     t=   143075.2
Qu      36322 E=     -377.6901182781 steps= 1123 RMS= 0.68759E-03 Markov E=    -406.6009478     t=   143079.2
Qu      36323 E=     -398.0660677085 steps=  834 RMS= 0.62893E-03 Markov E=    -406.6009478     t=   143082.0
Qu      36324 E=     -406.6009436280 steps=  324 RMS= 0.82839E-03 Markov E=    -406.6009478     t=   143082.9
Qu      36325 E=     2105.1771562039 steps=  588 RMS= 0.98389E-03 Markov E=    -406.6009436     t=   143084.7
Qu      36326 E=     2778.7866635412 steps=  785 RMS= 0.83947E-03 Markov E=    -406.6009436     t=   143087.5
Qu      36327 E=     -399.0055780348 steps=  665 RMS= 0.82415E-03 Markov E=    -406.6009436     t=   143089.7
Qu      36328 E=     -391.4094292176 steps=  582 RMS= 0.93735E-03 Markov E=    -406.6009436     t=   143091.5
Qu      36329 E=     -388.8587687745 steps=  920 RMS= 0.84965E-03 Markov E=    -406.6009436     t=   143094.9
Qu      36330 E=     -394.5427040919 steps=  418 RMS= 0.97370E-03 Markov E=    -406.6009436     t=   143096.1
Qu      36331 E=   147671.2988740053 steps= 4818 RMS= 0.91729E-03 Markov E=    -406.6009436     t=   143116.9
Qu      36332 E=     -401.9724652384 steps=  710 RMS= 0.71616E-03 Markov E=    -406.6009436     t=   143119.2
Qu      36333 E=     -406.4003078995 steps=  870 RMS= 0.73912E-03 Markov E=    -406.6009436     t=   143122.3
Qu      36334 E=     -387.7270790234 steps=  544 RMS= 0.95756E-03 Markov E=    -406.4003079     t=   143124.0
Qu      36335 E=     -405.0866420084 steps=  493 RMS= 0.91610E-03 Markov E=    -406.4003079     t=   143125.5
Qu      36336 E=     2979.8467643486 steps=  776 RMS= 0.81277E-03 Markov E=    -405.0866420     t=   143128.2
Qu      36337 E=     -402.8774098581 steps=  713 RMS= 0.98575E-03 Markov E=    -405.0866420     t=   143130.6
Qu      36338 E=     -402.8777451187 steps=  570 RMS= 0.80439E-03 Markov E=    -402.8774099     t=   143132.4
Qu      36339 E=     -384.8829897240 steps=  886 RMS= 0.88457E-03 Markov E=    -402.8777451     t=   143135.5
Qu      36340 E=     -386.7198636589 steps=  605 RMS= 0.74773E-03 Markov E=    -402.8777451     t=   143137.5
Qu      36341 E=     -390.0745469535 steps=  514 RMS= 0.98676E-03 Markov E=    -402.8777451     t=   143139.1
Qu      36342 E=     -391.9374748512 steps=  806 RMS= 0.99419E-03 Markov E=    -402.8777451     t=   143141.9
Qu      36343 E=     -387.3114271565 steps=  847 RMS= 0.95615E-03 Markov E=    -402.8777451     t=   143144.9
Qu      36344 E=     -402.9024762619 steps=  770 RMS= 0.97885E-03 Markov E=    -402.8777451     t=   143147.6
Qu      36345 E=     -406.6304374682 steps=  372 RMS= 0.87169E-03 Markov E=    -402.9024763     t=   143148.6
Qu      36346 E=     -399.9181870602 steps=  569 RMS= 0.78277E-03 Markov E=    -406.6304375     t=   143150.4
Qu      36347 E=     -392.5734516419 steps=  622 RMS= 0.81793E-03 Markov E=    -406.6304375     t=   143152.5
Qu      36348 E=     -385.1966301936 steps=  526 RMS= 0.89605E-03 Markov E=    -406.6304375     t=   143154.1
Qu      36349 E=     -398.6586234591 steps=  807 RMS= 0.82811E-03 Markov E=    -406.6304375     t=   143156.9
Qu      36350 E=     -402.8311008270 steps=  753 RMS= 0.98945E-03 Markov E=    -406.6304375     t=   143159.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      36351 E=     -402.6665724248 steps=  463 RMS= 0.97303E-03 Markov E=    -406.6304375     t=   143160.8
Qu      36352 E=     -406.6304233040 steps=  773 RMS= 0.63090E-03 Markov E=    -406.6304375     t=   143163.5
Qu      36353 E=     -406.6304256664 steps=  398 RMS= 0.71466E-03 Markov E=    -406.6304233     t=   143164.6
Qu      36354 E=     -402.6665674913 steps=  458 RMS= 0.87678E-03 Markov E=    -406.6304257     t=   143165.9
Qu      36355 E=     -397.1184955171 steps=  371 RMS= 0.84363E-03 Markov E=    -406.6304257     t=   143166.9
Qu      36356 E=     -392.3533364081 steps=  659 RMS= 0.61941E-03 Markov E=    -406.6304257     t=   143169.1
Qu      36357 E=     -402.6665837238 steps=  599 RMS= 0.96805E-03 Markov E=    -406.6304257     t=   143171.0
Qu      36358 E=     -406.6304286079 steps=  482 RMS= 0.65895E-03 Markov E=    -406.6304257     t=   143172.5
Qu      36359 E=     -402.6898167008 steps=  694 RMS= 0.91617E-03 Markov E=    -406.6304286     t=   143174.8
Qu      36360 E=     -406.6304402529 steps=  487 RMS= 0.96277E-03 Markov E=    -406.6304286     t=   143176.2
Qu      36361 E=     -402.8774254276 steps=  406 RMS= 0.92586E-03 Markov E=    -406.6304403     t=   143177.4
Qu      36362 E=     -402.8774094938 steps=  475 RMS= 0.95350E-03 Markov E=    -406.6304403     t=   143178.8
Qu      36363 E=     -392.7524810140 steps=  830 RMS= 0.86181E-03 Markov E=    -406.6304403     t=   143181.7
Qu      36364 E=     -396.2182118477 steps=  769 RMS= 0.95782E-03 Markov E=    -406.6304403     t=   143184.3
Qu      36365 E=     -402.8774431605 steps=  514 RMS= 0.87762E-03 Markov E=    -406.6304403     t=   143185.9
Qu      36366 E=     -406.6304218425 steps=  439 RMS= 0.97301E-03 Markov E=    -406.6304403     t=   143187.1
Qu      36367 E=     -406.6304347212 steps=  492 RMS= 0.92569E-03 Markov E=    -406.6304218     t=   143188.6
Qu      36368 E=     -386.4558380668 steps=  926 RMS= 0.98885E-03 Markov E=    -406.6304347     t=   143191.9
Qu      36369 E=     -401.9727486703 steps=  478 RMS= 0.83945E-03 Markov E=    -406.6304347     t=   143193.2
Qu      36370 E=     -405.0866371179 steps=  443 RMS= 0.90975E-03 Markov E=    -406.6304347     t=   143194.5
Qu      36371 E=     -384.2752643759 steps=  496 RMS= 0.86967E-03 Markov E=    -405.0866371     t=   143195.9
Qu      36372 E=     -383.9834547773 steps=  642 RMS= 0.93991E-03 Markov E=    -405.0866371     t=   143198.0
Qu      36373 E=     -402.8777027368 steps=  545 RMS= 0.85385E-03 Markov E=    -405.0866371     t=   143199.7
Qu      36374 E=     -406.6304284045 steps=  399 RMS= 0.80690E-03 Markov E=    -405.0866371     t=   143200.8
Qu      36375 E=     -406.6304305604 steps=  447 RMS= 0.83522E-03 Markov E=    -406.6304284     t=   143202.1
Qu      36376 E=     -401.2187024833 steps=  665 RMS= 0.99083E-03 Markov E=    -406.6304306     t=   143204.2
Qu      36377 E=     -393.8031998993 steps=  444 RMS= 0.94700E-03 Markov E=    -406.6304306     t=   143205.5
Qu      36378 E=     -381.3514765278 steps=  612 RMS= 0.92745E-03 Markov E=    -406.6304306     t=   143207.5
Qu      36379 E=     -402.8774379589 steps=  481 RMS= 0.87139E-03 Markov E=    -406.6304306     t=   143208.9
Qu      36380 E=     -389.3129651296 steps=  639 RMS= 0.99777E-03 Markov E=    -406.6304306     t=   143211.0
Qu      36381 E=     -402.8774340769 steps=  432 RMS= 0.78358E-03 Markov E=    -406.6304306     t=   143212.2
Qu      36382 E=     -406.6304171730 steps=  692 RMS= 0.96377E-03 Markov E=    -406.6304306     t=   143214.6
Qu      36383 E=     -391.9375057993 steps=  615 RMS= 0.86876E-03 Markov E=    -406.6304172     t=   143216.5
Qu      36384 E=     -405.7375922752 steps=  526 RMS= 0.69056E-03 Markov E=    -406.6304172     t=   143218.1
Qu      36385 E=     -396.3548856491 steps=  602 RMS= 0.93689E-03 Markov E=    -405.7375923     t=   143220.1
Qu      36386 E=     -397.3206778050 steps=  653 RMS= 0.99404E-03 Markov E=    -405.7375923     t=   143222.2
Qu      36387 E=     -396.3548661425 steps=  591 RMS= 0.85820E-03 Markov E=    -405.7375923     t=   143224.1
Qu      36388 E=     -398.5911798418 steps=  430 RMS= 0.88534E-03 Markov E=    -405.7375923     t=   143225.3
Qu      36389 E=     -405.7375138727 steps=  325 RMS= 0.90677E-03 Markov E=    -405.7375923     t=   143226.1
Qu      36390 E=     -396.3548521446 steps=  730 RMS= 0.91148E-03 Markov E=    -405.7375139     t=   143228.6
Qu      36391 E=     -405.7375826397 steps=  516 RMS= 0.96336E-03 Markov E=    -405.7375139     t=   143230.2
Qu      36392 E=     -400.7976371892 steps=  473 RMS= 0.98907E-03 Markov E=    -405.7375826     t=   143231.6
Qu      36393 E=     -402.8774124654 steps=  668 RMS= 0.93998E-03 Markov E=    -405.7375826     t=   143233.8
Qu      36394 E=     -396.3548410973 steps=  833 RMS= 0.90140E-03 Markov E=    -405.7375826     t=   143236.7
Qu      36395 E=     -398.3141126260 steps=  378 RMS= 0.98323E-03 Markov E=    -405.7375826     t=   143237.7
Qu      36396 E=     -396.3547342274 steps=  739 RMS= 0.93618E-03 Markov E=    -405.7375826     t=   143240.2
Qu      36397 E=     -405.7375741055 steps=  393 RMS= 0.98070E-03 Markov E=    -405.7375826     t=   143241.3
Qu      36398 E=     -406.6303936990 steps=  393 RMS= 0.99400E-03 Markov E=    -405.7375741     t=   143242.4
Qu      36399 E=     -399.5521992000 steps=  458 RMS= 0.99056E-03 Markov E=    -406.6303937     t=   143243.7
Qu      36400 E=     -402.8774137861 steps=  403 RMS= 0.79073E-03 Markov E=    -406.6303937     t=   143244.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      36401 E=     -402.8774180591 steps=  447 RMS= 0.93438E-03 Markov E=    -406.6303937     t=   143246.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36402  did not converge
Qu      36402 E=   428876.0842081535 steps= 7787 RMS= 0.20578E-02 Markov E=    -406.6303937     t=   143291.0
Qu      36403 E=     -397.0663272448 steps=  697 RMS= 0.85954E-03 Markov E=    -406.6303937     t=   143293.8
Qu      36404 E=     -394.6697590920 steps=  526 RMS= 0.90179E-03 Markov E=    -406.6303937     t=   143295.7
Qu      36405 E=     -402.8774366444 steps=  426 RMS= 0.86717E-03 Markov E=    -406.6303937     t=   143297.0
Qu      36406 E=     -395.5256269570 steps=  820 RMS= 0.93682E-03 Markov E=    -406.6303937     t=   143300.6
Qu      36407 E=     -406.6304430477 steps=  659 RMS= 0.79321E-03 Markov E=    -406.6303937     t=   143303.3
Qu      36408 E=     -396.8881021752 steps=  312 RMS= 0.94079E-03 Markov E=    -406.6304430     t=   143304.1
Qu      36409 E=     -390.0663451954 steps=  553 RMS= 0.99198E-03 Markov E=    -406.6304430     t=   143306.1
Qu      36410 E=     -406.6303784750 steps=  311 RMS= 0.96529E-03 Markov E=    -406.6304430     t=   143306.9
Qu      36411 E=     -406.6304375754 steps=  498 RMS= 0.97617E-03 Markov E=    -406.6303785     t=   143308.7
Qu      36412 E=     -402.6817933611 steps=  661 RMS= 0.90275E-03 Markov E=    -406.6304376     t=   143311.3
Qu      36413 E=     -397.1305870309 steps=  542 RMS= 0.66720E-03 Markov E=    -406.6304376     t=   143313.3
Qu      36414 E=     -405.0866006107 steps=  318 RMS= 0.88122E-03 Markov E=    -406.6304376     t=   143314.1
Qu      36415 E=     -396.0719800958 steps=  581 RMS= 0.90447E-03 Markov E=    -405.0866006     t=   143316.4
Qu      36416 E=     -380.3084168492 steps=  844 RMS= 0.95371E-03 Markov E=    -405.0866006     t=   143320.0
Qu      36417 E=     -406.6304299790 steps=  420 RMS= 0.68917E-03 Markov E=    -405.0866006     t=   143321.3
Qu      36418 E=     -406.6304281010 steps=  351 RMS= 0.93163E-03 Markov E=    -406.6304300     t=   143322.3
Qu      36419 E=     -406.6303962948 steps=  316 RMS= 0.94748E-03 Markov E=    -406.6304281     t=   143323.1
Qu      36420 E=     -385.6748900594 steps=  906 RMS= 0.76589E-03 Markov E=    -406.6303963     t=   143327.0
Qu      36421 E=     -402.8774380927 steps=  497 RMS= 0.98041E-03 Markov E=    -406.6303963     t=   143328.8
Qu      36422 E=     -402.8774369383 steps=  455 RMS= 0.91665E-03 Markov E=    -406.6303963     t=   143330.3
Qu      36423 E=     -402.8774357580 steps=  596 RMS= 0.94512E-03 Markov E=    -402.8774369     t=   143332.6
Qu      36424 E=     -402.8773829680 steps=  742 RMS= 0.87390E-03 Markov E=    -402.8774358     t=   143335.8
Qu      36425 E=     -402.8774004175 steps=  438 RMS= 0.92850E-03 Markov E=    -402.8773830     t=   143337.2
Qu      36426 E=     -392.9460796572 steps=  418 RMS= 0.92504E-03 Markov E=    -402.8774004     t=   143338.5
Qu      36427 E=     -387.5251545974 steps=  774 RMS= 0.96973E-03 Markov E=    -402.8774004     t=   143341.8
Qu      36428 E=     2100.8547050710 steps=  888 RMS= 0.95314E-03 Markov E=    -402.8774004     t=   143345.7
Qu      36429 E=     -402.8773802783 steps=  377 RMS= 0.81664E-03 Markov E=    -402.8774004     t=   143346.9
Qu      36430 E=     -393.7593602755 steps=  411 RMS= 0.88362E-03 Markov E=    -402.8773803     t=   143348.2
Qu      36431 E=     -402.8774304453 steps=  476 RMS= 0.98667E-03 Markov E=    -402.8773803     t=   143349.8
Qu      36432 E=     -402.8850993978 steps=  679 RMS= 0.97337E-03 Markov E=    -402.8774304     t=   143352.6
Qu      36433 E=     -402.8774207392 steps=  433 RMS= 0.90672E-03 Markov E=    -402.8850994     t=   143354.0
Qu      36434 E=     -406.6304421283 steps=  467 RMS= 0.70120E-03 Markov E=    -402.8774207     t=   143355.6
Qu      36435 E=     -392.5734553775 steps=  619 RMS= 0.69405E-03 Markov E=    -406.6304421     t=   143358.1
Qu      36436 E=     -402.8777510814 steps=  640 RMS= 0.90414E-03 Markov E=    -406.6304421     t=   143360.6
Qu      36437 E=     -406.6304277946 steps=  320 RMS= 0.90903E-03 Markov E=    -406.6304421     t=   143361.5
Qu      36438 E=     -406.6304445381 steps=  735 RMS= 0.89492E-03 Markov E=    -406.6304278     t=   143364.6
Qu      36439 E=     -402.9681317342 steps=  749 RMS= 0.61289E-03 Markov E=    -406.6304445     t=   143367.7
Qu      36440 E=     -402.6696470191 steps=  771 RMS= 0.97924E-03 Markov E=    -406.6304445     t=   143370.9
Qu      36441 E=     -402.6665354521 steps=  380 RMS= 0.95363E-03 Markov E=    -402.6696470     t=   143372.1
Qu      36442 E=     -402.8480322740 steps=  843 RMS= 0.98302E-03 Markov E=    -402.6665355     t=   143375.7
Qu      36443 E=     -406.6304463290 steps=  519 RMS= 0.85692E-03 Markov E=    -402.8480323     t=   143377.6
Qu      36444 E=     -402.8811907112 steps=  611 RMS= 0.95482E-03 Markov E=    -406.6304463     t=   143380.0
Qu      36445 E=     -394.4055288666 steps=  910 RMS= 0.66944E-03 Markov E=    -406.6304463     t=   143384.0
Qu      36446 E=     -406.6304303599 steps=  422 RMS= 0.98147E-03 Markov E=    -406.6304463     t=   143385.3
Qu      36447 E=     -389.1750638204 steps=  503 RMS= 0.63223E-03 Markov E=    -406.6304304     t=   143387.1
Qu      36448 E=     -402.6589135562 steps=  779 RMS= 0.49337E-03 Markov E=    -406.6304304     t=   143390.3
Qu      36449 E=     -406.6304085302 steps=  285 RMS= 0.82204E-03 Markov E=    -406.6304304     t=   143391.1
Qu      36450 E=     -406.6304344718 steps=  365 RMS= 0.73507E-03 Markov E=    -406.6304085     t=   143392.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      36451 E=     -406.6304668648 steps=  799 RMS= 0.88633E-03 Markov E=    -406.6304345     t=   143395.6
Qu      36452 E=     -394.4309468401 steps=  739 RMS= 0.69366E-03 Markov E=    -406.6304669     t=   143398.7
Qu      36453 E=     -402.8773627675 steps=  482 RMS= 0.96510E-03 Markov E=    -406.6304669     t=   143400.4
Qu      36454 E=     2974.9241335135 steps=  662 RMS= 0.96640E-03 Markov E=    -406.6304669     t=   143403.0
Qu      36455 E=     -393.7450750039 steps=  852 RMS= 0.88360E-03 Markov E=    -406.6304669     t=   143406.8
Qu      36456 E=     -402.8774328249 steps=  479 RMS= 0.99041E-03 Markov E=    -406.6304669     t=   143408.4
Qu      36457 E=     -384.7554492658 steps=  649 RMS= 0.60380E-03 Markov E=    -406.6304669     t=   143411.0
Qu      36458 E=     -397.4408219794 steps=  580 RMS= 0.89806E-03 Markov E=    -406.6304669     t=   143413.2
Qu      36459 E=     -406.6304143769 steps=  280 RMS= 0.98221E-03 Markov E=    -406.6304669     t=   143413.9
Qu      36460 E=     -402.8774256952 steps=  577 RMS= 0.84531E-03 Markov E=    -406.6304144     t=   143416.1
Qu      36461 E=     -406.6304325543 steps=  391 RMS= 0.96774E-03 Markov E=    -406.6304144     t=   143417.3
Qu      36462 E=     -402.8774384499 steps=  522 RMS= 0.94030E-03 Markov E=    -406.6304326     t=   143419.3
Qu      36463 E=     -378.8894009927 steps=  494 RMS= 0.93358E-03 Markov E=    -402.8774384     t=   143421.0
Qu      36464 E=     -401.1440879095 steps=  590 RMS= 0.80741E-03 Markov E=    -402.8774384     t=   143423.3
Qu      36465 E=     -401.1441041253 steps=  640 RMS= 0.84944E-03 Markov E=    -401.1440879     t=   143425.8
Qu      36466 E=     -399.2710830370 steps=  412 RMS= 0.99611E-03 Markov E=    -401.1441041     t=   143427.1
Qu      36467 E=     -381.2250317620 steps=  662 RMS= 0.83325E-03 Markov E=    -401.1441041     t=   143429.7
Qu      36468 E=     -401.1440920183 steps=  405 RMS= 0.91387E-03 Markov E=    -401.1441041     t=   143431.0
Qu      36469 E=     -399.2888425201 steps=  681 RMS= 0.75502E-03 Markov E=    -401.1440920     t=   143433.6
Qu      36470 E=     -399.2710719803 steps=  403 RMS= 0.63465E-03 Markov E=    -401.1440920     t=   143434.9
Qu      36471 E=     -398.5658420891 steps=  500 RMS= 0.93158E-03 Markov E=    -401.1440920     t=   143436.6
Qu      36472 E=     -401.1527270222 steps=  678 RMS= 0.86994E-03 Markov E=    -401.1440920     t=   143439.4
Qu      36473 E=     -401.1440875824 steps=  387 RMS= 0.98086E-03 Markov E=    -401.1527270     t=   143440.6
Qu      36474 E=     -383.5087229519 steps=  493 RMS= 0.95057E-03 Markov E=    -401.1440876     t=   143442.3
Qu      36475 E=     -401.1441007451 steps=  376 RMS= 0.86805E-03 Markov E=    -401.1440876     t=   143443.4
Qu      36476 E=     -401.1974639378 steps=  688 RMS= 0.76442E-03 Markov E=    -401.1441007     t=   143446.3
Qu      36477 E=     -401.1440837086 steps=  391 RMS= 0.95797E-03 Markov E=    -401.1974639     t=   143447.5
Qu      36478 E=     -393.5084907779 steps=  946 RMS= 0.95816E-03 Markov E=    -401.1440837     t=   143451.8
Qu      36479 E=     -401.1441074218 steps=  463 RMS= 0.88269E-03 Markov E=    -401.1440837     t=   143453.3
Qu      36480 E=     -401.1441110588 steps=  511 RMS= 0.70069E-03 Markov E=    -401.1441074     t=   143455.2
Qu      36481 E=     -401.3579888595 steps=  836 RMS= 0.91336E-03 Markov E=    -401.1441111     t=   143458.8
Qu      36482 E=     -386.2185617219 steps=  904 RMS= 0.61500E-03 Markov E=    -401.3579889     t=   143462.7
Qu      36483 E=     -375.0718835737 steps=  707 RMS= 0.80565E-03 Markov E=    -401.3579889     t=   143465.6
Qu      36484 E=     -395.6277516496 steps=  416 RMS= 0.85019E-03 Markov E=    -401.3579889     t=   143466.8
Qu      36485 E=     -401.1354345724 steps=  718 RMS= 0.87587E-03 Markov E=    -401.3579889     t=   143469.8
Qu      36486 E=     -401.1525987179 steps=  509 RMS= 0.87414E-03 Markov E=    -401.1354346     t=   143471.6
Qu      36487 E=     -401.1471491685 steps=  638 RMS= 0.80579E-03 Markov E=    -401.1525987     t=   143474.1
Qu      36488 E=     -394.1603094771 steps=  561 RMS= 0.86393E-03 Markov E=    -401.1471492     t=   143476.1
Qu      36489 E=     -401.1440927361 steps=  701 RMS= 0.78596E-03 Markov E=    -401.1471492     t=   143479.0
Qu      36490 E=     -401.1440895289 steps=  434 RMS= 0.97390E-03 Markov E=    -401.1440927     t=   143480.4
Qu      36491 E=     -385.2919411108 steps=  564 RMS= 0.91799E-03 Markov E=    -401.1440895     t=   143482.6
Qu      36492 E=     2991.3141013361 steps=  855 RMS= 0.71796E-03 Markov E=    -401.1440895     t=   143486.3
Qu      36493 E=     -386.8251206244 steps=  694 RMS= 0.91404E-03 Markov E=    -401.1440895     t=   143489.2
Qu      36494 E=     -401.1441064504 steps=  434 RMS= 0.92355E-03 Markov E=    -401.1440895     t=   143490.6
Qu      36495 E=     -399.2796440671 steps=  809 RMS= 0.53541E-03 Markov E=    -401.1441065     t=   143494.0
Qu      36496 E=     -389.7597336058 steps=  778 RMS= 0.99259E-03 Markov E=    -401.1441065     t=   143497.3
Qu      36497 E=     -401.1440781922 steps=  332 RMS= 0.63342E-03 Markov E=    -401.1441065     t=   143498.3
Qu      36498 E=     -388.1770849154 steps=  892 RMS= 0.61404E-03 Markov E=    -401.1440782     t=   143502.3
Qu      36499 E=     -399.2711161425 steps=  590 RMS= 0.79501E-03 Markov E=    -401.1440782     t=   143504.5
Qu      36500 E=     -399.2711011110 steps=  383 RMS= 0.92671E-03 Markov E=    -401.1440782     t=   143505.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      36501 E=     -394.3200653952 steps=  487 RMS= 0.90355E-03 Markov E=    -401.1440782     t=   143507.5
Qu      36502 E=     -401.1441100236 steps=  506 RMS= 0.73764E-03 Markov E=    -401.1440782     t=   143509.3
Qu      36503 E=     -401.1441099292 steps=  596 RMS= 0.98251E-03 Markov E=    -401.1441100     t=   143511.6
Qu      36504 E=     -399.2710985375 steps=  434 RMS= 0.87105E-03 Markov E=    -401.1441099     t=   143513.0
Qu      36505 E=     -391.6634403456 steps=  569 RMS= 0.97348E-03 Markov E=    -401.1441099     t=   143515.2
Qu      36506 E=     -393.2358140398 steps=  392 RMS= 0.85611E-03 Markov E=    -401.1441099     t=   143516.4
Qu      36507 E=     -401.1440967740 steps=  432 RMS= 0.80598E-03 Markov E=    -401.1441099     t=   143517.8
Qu      36508 E=     -379.6022284819 steps=  552 RMS= 0.94568E-03 Markov E=    -401.1440968     t=   143519.9
Qu      36509 E=     -401.1440945163 steps=  625 RMS= 0.82944E-03 Markov E=    -401.1440968     t=   143522.3
Qu      36510 E=     -399.2710944106 steps=  403 RMS= 0.99442E-03 Markov E=    -401.1440945     t=   143523.6
Qu      36511 E=     -401.2270363096 steps=  749 RMS= 0.96608E-03 Markov E=    -401.1440945     t=   143526.7
Qu      36512 E=     -387.6836458659 steps=  526 RMS= 0.86934E-03 Markov E=    -401.2270363     t=   143528.6
Qu      36513 E=     -400.7063859291 steps=  403 RMS= 0.84054E-03 Markov E=    -401.2270363     t=   143529.8
Qu      36514 E=     -402.4676780874 steps=  492 RMS= 0.83555E-03 Markov E=    -400.7063859     t=   143531.5
Qu      36515 E=     -398.2163651028 steps=  610 RMS= 0.96188E-03 Markov E=    -402.4676781     t=   143533.7
WARNING - Quench   36516  did not converge
Qu      36516 E=  1466573.7544420940 steps=10000 RMS= 0.67157     Markov E=    -402.4676781     t=   143589.7
Qu      36517 E=     -403.2817428547 steps=  437 RMS= 0.98678E-03 Markov E=    -402.4676781     t=   143591.1
Qu      36518 E=     -390.3304105253 steps=  580 RMS= 0.94153E-03 Markov E=    -403.2817429     t=   143593.3
Qu      36519 E=     -400.9554907019 steps=  760 RMS= 0.75206E-03 Markov E=    -403.2817429     t=   143596.3
Qu      36520 E=     -403.2817591970 steps=  484 RMS= 0.74673E-03 Markov E=    -403.2817429     t=   143598.0
Qu      36521 E=     -394.8116657912 steps=  456 RMS= 0.92042E-03 Markov E=    -403.2817592     t=   143599.4
Qu      36522 E=     -403.2817385167 steps=  371 RMS= 0.95688E-03 Markov E=    -403.2817592     t=   143600.5
Qu      36523 E=     -403.2817575781 steps=  497 RMS= 0.65557E-03 Markov E=    -403.2817385     t=   143602.3
Qu      36524 E=     -402.4675921057 steps=  671 RMS= 0.89761E-03 Markov E=    -403.2817576     t=   143604.9
Qu      36525 E=     -395.6786585401 steps=  673 RMS= 0.64583E-03 Markov E=    -402.4675921     t=   143607.6
Qu      36526 E=     -402.4676270722 steps=  621 RMS= 0.80170E-03 Markov E=    -402.4675921     t=   143610.0
Qu      36527 E=     -402.4751894057 steps=  729 RMS= 0.92588E-03 Markov E=    -402.4676271     t=   143612.9
Qu      36528 E=     -398.2155023213 steps=  608 RMS= 0.96102E-03 Markov E=    -402.4751894     t=   143615.2
Qu      36529 E=     -394.3808087030 steps=  425 RMS= 0.73045E-03 Markov E=    -402.4751894     t=   143616.6
Qu      36530 E=     -401.1341070793 steps=  732 RMS= 0.72183E-03 Markov E=    -402.4751894     t=   143619.5
Qu      36531 E=     -401.7390757415 steps=  400 RMS= 0.77948E-03 Markov E=    -401.1341071     t=   143620.8
Qu      36532 E=     -398.2154294259 steps=  676 RMS= 0.90295E-03 Markov E=    -401.7390757     t=   143623.5
Qu      36533 E=     -396.8468825728 steps=  576 RMS= 0.80834E-03 Markov E=    -401.7390757     t=   143625.6
Qu      36534 E=     -397.2031833616 steps=  747 RMS= 0.89081E-03 Markov E=    -401.7390757     t=   143628.8
Qu      36535 E=     -401.3680140940 steps=  474 RMS= 0.81402E-03 Markov E=    -401.7390757     t=   143630.3
Qu      36536 E=     -401.7390369244 steps=  316 RMS= 0.94675E-03 Markov E=    -401.7390757     t=   143631.2
Qu      36537 E=     -378.8389666458 steps=  646 RMS= 0.95560E-03 Markov E=    -401.7390369     t=   143633.7
Qu      36538 E=     -391.5373862770 steps=  429 RMS= 0.85633E-03 Markov E=    -401.7390369     t=   143635.1
Qu      36539 E=     -395.0015525094 steps=  724 RMS= 0.84467E-03 Markov E=    -401.7390369     t=   143638.1
Qu      36540 E=     -398.3096685675 steps=  726 RMS= 0.88544E-03 Markov E=    -401.7390369     t=   143641.0
Qu      36541 E=     -402.4676726698 steps=  434 RMS= 0.92019E-03 Markov E=    -401.7390369     t=   143642.4
Qu      36542 E=     -398.8904511318 steps=  780 RMS= 0.98707E-03 Markov E=    -402.4676727     t=   143645.6
Qu      36543 E=     -397.0528065346 steps=  519 RMS= 0.96391E-03 Markov E=    -402.4676727     t=   143647.4
Qu      36544 E=     -402.4676809780 steps=  532 RMS= 0.89558E-03 Markov E=    -402.4676727     t=   143649.4
Qu      36545 E=     -403.2817425282 steps=  477 RMS= 0.87919E-03 Markov E=    -402.4676810     t=   143651.0
Qu      36546 E=     -403.2817366364 steps=  387 RMS= 0.87666E-03 Markov E=    -403.2817425     t=   143652.2
Qu      36547 E=     -401.0468838395 steps=  759 RMS= 0.83114E-03 Markov E=    -403.2817366     t=   143655.3
Qu      36548 E=     -397.4229513959 steps=  510 RMS= 0.92318E-03 Markov E=    -403.2817366     t=   143657.1
Qu      36549 E=     -401.7390524365 steps=  403 RMS= 0.80761E-03 Markov E=    -403.2817366     t=   143658.3
Qu      36550 E=     -396.4645499696 steps=  417 RMS= 0.95358E-03 Markov E=    -403.2817366     t=   143659.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      36551 E=     -390.6781206281 steps=  449 RMS= 0.95930E-03 Markov E=    -403.2817366     t=   143661.1
Qu      36552 E=     -403.2817598140 steps=  467 RMS= 0.87946E-03 Markov E=    -403.2817366     t=   143662.7
Qu      36553 E=     -402.4676752729 steps=  600 RMS= 0.75122E-03 Markov E=    -403.2817598     t=   143665.0
Qu      36554 E=     -395.7734506141 steps=  716 RMS= 0.84038E-03 Markov E=    -403.2817598     t=   143667.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36555  did not converge
Qu      36555 E=   609773.2679634412 steps= 6782 RMS= 0.12359E-01 Markov E=    -403.2817598     t=   143706.1
Qu      36556 E=     -389.2045387488 steps=  597 RMS= 0.87723E-03 Markov E=    -403.2817598     t=   143708.4
Qu      36557 E=     3283.4787577230 steps=  767 RMS= 0.96424E-03 Markov E=    -403.2817598     t=   143711.5
Qu      36558 E=     -403.2817451502 steps=  502 RMS= 0.95960E-03 Markov E=    -403.2817598     t=   143713.3
Qu      36559 E=     -401.2275199252 steps=  495 RMS= 0.82214E-03 Markov E=    -403.2817452     t=   143715.0
Qu      36560 E=     -403.2817558729 steps=  439 RMS= 0.95773E-03 Markov E=    -403.2817452     t=   143716.4
Qu      36561 E=     -402.4676614915 steps=  480 RMS= 0.99561E-03 Markov E=    -403.2817559     t=   143717.9
Qu      36562 E=     -402.4676439583 steps=  358 RMS= 0.98584E-03 Markov E=    -402.4676615     t=   143718.9
Qu      36563 E=     -402.4676626624 steps=  447 RMS= 0.94981E-03 Markov E=    -402.4676440     t=   143720.4
Qu      36564 E=     -381.7797788892 steps=  705 RMS= 0.73226E-03 Markov E=    -402.4676627     t=   143723.3
Qu      36565 E=     -402.4676194712 steps=  363 RMS= 0.94728E-03 Markov E=    -402.4676627     t=   143724.4
Qu      36566 E=     -394.7751539890 steps= 1072 RMS= 0.46770E-03 Markov E=    -402.4676195     t=   143729.3
Qu      36567 E=     -403.2817498808 steps=  355 RMS= 0.96548E-03 Markov E=    -402.4676195     t=   143730.4
Qu      36568 E=     -403.2817182368 steps=  347 RMS= 0.89615E-03 Markov E=    -403.2817499     t=   143731.4
Qu      36569 E=     -402.4676250655 steps=  425 RMS= 0.99943E-03 Markov E=    -403.2817182     t=   143732.7
Qu      36570 E=     -402.3766115631 steps=  797 RMS= 0.94310E-03 Markov E=    -402.4676251     t=   143736.0
Qu      36571 E=     -401.2275542627 steps=  387 RMS= 0.82837E-03 Markov E=    -402.3766116     t=   143737.2
Qu      36572 E=     -405.0866345566 steps=  511 RMS= 0.99987E-03 Markov E=    -402.3766116     t=   143739.0
Qu      36573 E=     -391.9442972644 steps=  533 RMS= 0.79584E-03 Markov E=    -405.0866346     t=   143741.0
Qu      36574 E=     -402.8774313336 steps=  702 RMS= 0.65518E-03 Markov E=    -405.0866346     t=   143743.8
Qu      36575 E=     -395.7208099472 steps=  539 RMS= 0.96051E-03 Markov E=    -402.8774313     t=   143745.8
Qu      36576 E=     -386.6754764328 steps=  623 RMS= 0.98100E-03 Markov E=    -402.8774313     t=   143748.2
Qu      36577 E=     -402.8812454848 steps=  668 RMS= 0.77403E-03 Markov E=    -402.8774313     t=   143750.8
Qu      36578 E=     -402.8774119235 steps=  461 RMS= 0.89645E-03 Markov E=    -402.8812455     t=   143752.3
Qu      36579 E=     -393.4495902838 steps=  456 RMS= 0.86633E-03 Markov E=    -402.8774119     t=   143753.8
Qu      36580 E=     -389.1750148543 steps=  774 RMS= 0.74772E-03 Markov E=    -402.8774119     t=   143757.0
Qu      36581 E=     -406.6304231035 steps=  435 RMS= 0.96218E-03 Markov E=    -402.8774119     t=   143758.4
Qu      36582 E=     -393.6049607873 steps=  380 RMS= 0.76528E-03 Markov E=    -406.6304231     t=   143759.5
Qu      36583 E=     -400.0864712937 steps=  872 RMS= 0.95447E-03 Markov E=    -406.6304231     t=   143763.2
WARNING - Quench   36584  did not converge
Qu      36584 E=   940724.1477206276 steps=10000 RMS= 0.17956E-01 Markov E=    -406.6304231     t=   143818.9
Qu      36585 E=     -402.6665210871 steps=  420 RMS= 0.95971E-03 Markov E=    -406.6304231     t=   143820.2
Qu      36586 E=     -406.6304296086 steps=  411 RMS= 0.87373E-03 Markov E=    -406.6304231     t=   143821.5
Qu      36587 E=     -402.6665741372 steps=  433 RMS= 0.92159E-03 Markov E=    -406.6304296     t=   143822.9
Qu      36588 E=     -402.8774409329 steps=  479 RMS= 0.99095E-03 Markov E=    -406.6304296     t=   143824.5
Qu      36589 E=     -398.8889884878 steps=  722 RMS= 0.83655E-03 Markov E=    -402.8774409     t=   143827.6
Qu      36590 E=     -402.8774243359 steps=  629 RMS= 0.93485E-03 Markov E=    -402.8774409     t=   143830.1
WARNING - Quench   36591  did not converge
Qu      36591 E=   966993.4914632241 steps=10000 RMS= 0.12763     Markov E=    -402.8774243     t=   143886.1
Qu      36592 E=     -402.8773814809 steps=  431 RMS= 0.81570E-03 Markov E=    -402.8774243     t=   143887.5
Qu      36593 E=     -374.2669203509 steps=  531 RMS= 0.96258E-03 Markov E=    -402.8773815     t=   143889.4
Qu      36594 E=     -388.3176334638 steps=  555 RMS= 0.65612E-03 Markov E=    -402.8773815     t=   143891.4
Qu      36595 E=     -403.0793168891 steps=  861 RMS= 0.97774E-03 Markov E=    -402.8773815     t=   143895.2
Qu      36596 E=     -398.8953613675 steps=  860 RMS= 0.93719E-03 Markov E=    -403.0793169     t=   143899.0
Qu      36597 E=     -390.5351218142 steps=  853 RMS= 0.98199E-03 Markov E=    -403.0793169     t=   143902.6
Qu      36598 E=     -402.4612558406 steps=  725 RMS= 0.93169E-03 Markov E=    -403.0793169     t=   143905.7
Qu      36599 E=     -387.5677507379 steps=  852 RMS= 0.75126E-03 Markov E=    -403.0793169     t=   143909.4
Qu      36600 E=     -399.0726784197 steps=  725 RMS= 0.70262E-03 Markov E=    -403.0793169     t=   143912.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      36601 E=     -403.0578112406 steps=  633 RMS= 0.50452E-03 Markov E=    -403.0793169     t=   143914.9
Qu      36602 E=     -393.2189007520 steps=  426 RMS= 0.85155E-03 Markov E=    -403.0578112     t=   143916.2
Qu      36603 E=     -398.8955111358 steps=  441 RMS= 0.99857E-03 Markov E=    -403.0578112     t=   143917.6
Qu      36604 E=     -403.0793017500 steps=  673 RMS= 0.86256E-03 Markov E=    -403.0578112     t=   143920.3
Qu      36605 E=     -381.1689089494 steps=  813 RMS= 0.82814E-03 Markov E=    -403.0793017     t=   143923.8
Qu      36606 E=     -381.2964605669 steps=  724 RMS= 0.77580E-03 Markov E=    -403.0793017     t=   143926.8
Qu      36607 E=     3284.2967294407 steps=  651 RMS= 0.93388E-03 Markov E=    -403.0793017     t=   143929.3
Qu      36608 E=     -400.3776309643 steps=  450 RMS= 0.96516E-03 Markov E=    -403.0793017     t=   143930.8
Qu      36609 E=     -396.3405658885 steps=  762 RMS= 0.97726E-03 Markov E=    -400.3776310     t=   143934.0
Qu      36610 E=     -399.4342257806 steps=  491 RMS= 0.94634E-03 Markov E=    -400.3776310     t=   143935.7
Qu      36611 E=     2979.5944916048 steps=  726 RMS= 0.81180E-03 Markov E=    -399.4342258     t=   143938.7
Qu      36612 E=     -383.2287095486 steps=  630 RMS= 0.78935E-03 Markov E=    -399.4342258     t=   143941.1
Qu      36613 E=     -382.6831803123 steps=  913 RMS= 0.54345E-03 Markov E=    -399.4342258     t=   143945.3
Qu      36614 E=     -395.0693320713 steps=  638 RMS= 0.94291E-03 Markov E=    -399.4342258     t=   143947.8
Qu      36615 E=     -395.1259286330 steps=  790 RMS= 0.93479E-03 Markov E=    -399.4342258     t=   143951.1
Qu      36616 E=     -385.3145192172 steps=  777 RMS= 0.97956E-03 Markov E=    -399.4342258     t=   143954.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36617  did not converge
Qu      36617 E=     1767.8141873806 steps=  120 RMS=  18060.     Markov E=    -399.4342258     t=   143955.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle61.643 IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      36618 E=     -391.3065375223 steps=  969 RMS= 0.80462E-03 Markov E=    -399.4342258     t=   143959.8
Qu      36619 E=     -364.7309469685 steps=  709 RMS= 0.90191E-03 Markov E=    -399.4342258     t=   143962.6
Qu      36620 E=     -379.0235717400 steps= 1136 RMS= 0.98720E-03 Markov E=    -399.4342258     t=   143967.9
Qu      36621 E=     -399.4341959266 steps=  391 RMS= 0.84710E-03 Markov E=    -399.4342258     t=   143969.1
Qu      36622 E=     -394.2028961499 steps=  900 RMS= 0.75891E-03 Markov E=    -399.4341959     t=   143973.0
Qu      36623 E=     -402.3210650363 steps=  464 RMS= 0.90882E-03 Markov E=    -399.4341959     t=   143974.6
Qu      36624 E=     -395.7835013883 steps=  711 RMS= 0.68169E-03 Markov E=    -402.3210650     t=   143977.5
Qu      36625 E=     -405.0179709467 steps=  418 RMS= 0.93731E-03 Markov E=    -402.3210650     t=   143978.8
Qu      36626 E=     -396.8533127657 steps=  634 RMS= 0.91494E-03 Markov E=    -405.0179709     t=   143981.3
Qu      36627 E=     -390.6904731722 steps=  565 RMS= 0.99077E-03 Markov E=    -405.0179709     t=   143983.4
Qu      36628 E=     -389.0302612849 steps=  627 RMS= 0.98878E-03 Markov E=    -405.0179709     t=   143985.8
WARNING - Quench   36629  did not converge
Qu      36629 E=  1687969.7412054740 steps=10000 RMS=  3.7961     Markov E=    -405.0179709     t=   144042.8
Qu      36630 E=     -400.6000409214 steps=  426 RMS= 0.90339E-03 Markov E=    -405.0179709     t=   144044.1
Qu      36631 E=     -396.3874068131 steps=  470 RMS= 0.93425E-03 Markov E=    -405.0179709     t=   144045.7
Qu      36632 E=     -396.8533448141 steps=  471 RMS= 0.69485E-03 Markov E=    -405.0179709     t=   144047.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36633  did not converge
Qu      36633 E=     -399.7369666558 steps=  994 RMS= 0.50790E-02 Markov E=    -405.0179709     t=   144052.0
Qu      36634 E=     -384.4752604991 steps=  699 RMS= 0.81391E-03 Markov E=    -405.0179709     t=   144054.8
Qu      36635 E=     -405.6755864021 steps=  399 RMS= 0.90029E-03 Markov E=    -405.0179709     t=   144056.0
Qu      36636 E=     -389.2002360641 steps= 1065 RMS= 0.89414E-03 Markov E=    -405.6755864     t=   144060.8
Qu      36637 E=     -398.2225882869 steps=  439 RMS= 0.97475E-03 Markov E=    -405.6755864     t=   144062.2
Qu      36638 E=     -395.4769908251 steps=  717 RMS= 0.54131E-03 Markov E=    -405.6755864     t=   144065.1
Qu      36639 E=     -395.6273083171 steps=  659 RMS= 0.89087E-03 Markov E=    -405.6755864     t=   144067.6
Qu      36640 E=     -388.9042440957 steps=  746 RMS= 0.80402E-03 Markov E=    -405.6755864     t=   144070.7
Qu      36641 E=     -402.0283734987 steps=  703 RMS= 0.84845E-03 Markov E=    -405.6755864     t=   144073.6
Qu      36642 E=     -391.7292612259 steps=  857 RMS= 0.92579E-03 Markov E=    -405.6755864     t=   144077.3
Qu      36643 E=     -389.8959104756 steps=  505 RMS= 0.99719E-03 Markov E=    -405.6755864     t=   144079.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36644  did not converge
Qu      36644 E=   149102.5998233841 steps=  146 RMS=  33.066     Markov E=    -405.6755864     t=   144080.1
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      36645 E=     -397.3433576250 steps=  351 RMS= 0.93527E-03 Markov E=    -405.6755864     t=   144081.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36646  did not converge
Qu      36646 E=   557874.4728317109 steps= 6130 RMS= 0.35515E-02 Markov E=    -405.6755864     t=   144116.0
Qu      36647 E=     -404.5619995258 steps=  654 RMS= 0.96145E-03 Markov E=    -405.6755864     t=   144118.6
Qu      36648 E=     3280.7804825007 steps= 1248 RMS= 0.96225E-03 Markov E=    -405.6755864     t=   144124.5
WARNING - Quench   36649  did not converge
Qu      36649 E=  2324473.4795412800 steps=10000 RMS= 0.26567     Markov E=    -405.6755864     t=   144181.5
Qu      36650 E=     -401.3070944230 steps=  665 RMS= 0.90304E-03 Markov E=    -405.6755864     t=   144184.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      36651 E=     -384.3818426766 steps=  681 RMS= 0.83695E-03 Markov E=    -405.6755864     t=   144187.0
Qu      36652 E=     -397.5284711290 steps=  461 RMS= 0.93555E-03 Markov E=    -405.6755864     t=   144188.5
Qu      36653 E=     -382.4589899196 steps=  653 RMS= 0.91523E-03 Markov E=    -405.6755864     t=   144191.1
Qu      36654 E=     -397.5344817612 steps=  629 RMS= 0.86357E-03 Markov E=    -405.6755864     t=   144193.6
Qu      36655 E=     -396.3066666932 steps=  690 RMS= 0.88213E-03 Markov E=    -405.6755864     t=   144196.4
Qu      36656 E=     -395.4766373649 steps=  765 RMS= 0.95025E-03 Markov E=    -405.6755864     t=   144199.7
Qu      36657 E=     -401.3021088833 steps=  664 RMS= 0.92928E-03 Markov E=    -405.6755864     t=   144202.3
Qu      36658 E=     -387.8993279563 steps=  551 RMS= 0.93422E-03 Markov E=    -405.6755864     t=   144204.3
Qu      36659 E=     -397.5284228547 steps=  441 RMS= 0.89388E-03 Markov E=    -405.6755864     t=   144205.8
Qu      36660 E=     -405.6755828908 steps=  376 RMS= 0.94826E-03 Markov E=    -405.6755864     t=   144206.9
Qu      36661 E=     -401.3155599354 steps=  402 RMS= 0.96886E-03 Markov E=    -405.6755829     t=   144208.1
Qu      36662 E=   147614.2962469598 steps= 4237 RMS= 0.95600E-03 Markov E=    -405.6755829     t=   144231.4
Qu      36663 E=     -391.6107183020 steps=  866 RMS= 0.70092E-03 Markov E=    -405.6755829     t=   144235.2
WARNING - Quench   36664  did not converge
Qu      36664 E=   966991.1706646096 steps=10000 RMS=  1.7725     Markov E=    -405.6755829     t=   144291.9
Qu      36665 E=     -405.6755729955 steps=  330 RMS= 0.71036E-03 Markov E=    -405.6755829     t=   144292.8
Qu      36666 E=     -401.3155476852 steps=  474 RMS= 0.98185E-03 Markov E=    -405.6755730     t=   144294.4
Qu      36667 E=     -397.5350663294 steps=  753 RMS= 0.96632E-03 Markov E=    -405.6755730     t=   144297.5
Qu      36668 E=     -403.7174362696 steps=  592 RMS= 0.95968E-03 Markov E=    -405.6755730     t=   144299.7
Qu      36669 E=     -403.7174348161 steps=  418 RMS= 0.87622E-03 Markov E=    -403.7174363     t=   144301.0
Qu      36670 E=     -397.0460861580 steps=  570 RMS= 0.93891E-03 Markov E=    -403.7174348     t=   144303.1
Qu      36671 E=     -391.4011218869 steps=  517 RMS= 0.82854E-03 Markov E=    -403.7174348     t=   144304.9
Qu      36672 E=     -398.7060067282 steps=  411 RMS= 0.78780E-03 Markov E=    -403.7174348     t=   144306.1
Qu      36673 E=     -397.4470621622 steps=  726 RMS= 0.70867E-03 Markov E=    -403.7174348     t=   144309.1
Qu      36674 E=     -403.7174161343 steps=  306 RMS= 0.69777E-03 Markov E=    -403.7174348     t=   144309.9
Qu      36675 E=     -397.4177519174 steps=  658 RMS= 0.99309E-03 Markov E=    -403.7174161     t=   144312.5
Qu      36676 E=     -394.6781142269 steps= 1403 RMS= 0.92656E-03 Markov E=    -403.7174161     t=   144319.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36677  did not converge
Qu      36677 E=     -378.4232417874 steps=  979 RMS= 0.34273     Markov E=    -403.7174161     t=   144323.5
Qu      36678 E=     -403.7174297251 steps=  476 RMS= 0.85835E-03 Markov E=    -403.7174161     t=   144325.2
Qu      36679 E=     -396.0617874763 steps=  738 RMS= 0.79596E-03 Markov E=    -403.7174297     t=   144328.2
Qu      36680 E=     -393.4196147902 steps=  541 RMS= 0.80094E-03 Markov E=    -403.7174297     t=   144330.1
Qu      36681 E=     -397.4457367758 steps=  755 RMS= 0.69336E-03 Markov E=    -403.7174297     t=   144333.2
Qu      36682 E=     -381.8505388104 steps=  797 RMS= 0.99314E-03 Markov E=    -403.7174297     t=   144336.5
Qu      36683 E=     -403.7174166304 steps=  326 RMS= 0.87856E-03 Markov E=    -403.7174297     t=   144337.4
Qu      36684 E=     -397.0460764234 steps=  683 RMS= 0.84746E-03 Markov E=    -403.7174166     t=   144340.1
Qu      36685 E=     -394.8349522833 steps=  423 RMS= 0.89204E-03 Markov E=    -403.7174166     t=   144341.4
Qu      36686 E=     -396.7888770056 steps=  947 RMS= 0.53267E-03 Markov E=    -403.7174166     t=   144345.5
Qu      36687 E=     -397.4177295691 steps=  614 RMS= 0.90553E-03 Markov E=    -403.7174166     t=   144347.9
Qu      36688 E=     -403.7174172610 steps=  347 RMS= 0.92973E-03 Markov E=    -403.7174166     t=   144348.9
Qu      36689 E=     -403.7174264883 steps=  324 RMS= 0.87467E-03 Markov E=    -403.7174173     t=   144349.8
Qu      36690 E=     -397.4279512983 steps=  758 RMS= 0.88923E-03 Markov E=    -403.7174265     t=   144353.0
Qu      36691 E=     -396.3210159016 steps=  743 RMS= 0.71655E-03 Markov E=    -403.7174265     t=   144356.1
Qu      36692 E=     -387.3384047409 steps=  572 RMS= 0.93339E-03 Markov E=    -403.7174265     t=   144358.2
Qu      36693 E=     -380.3357464771 steps=  702 RMS= 0.72046E-03 Markov E=    -403.7174265     t=   144361.1
Qu      36694 E=     -384.1910986033 steps=  944 RMS= 0.98488E-03 Markov E=    -403.7174265     t=   144365.1
Qu      36695 E=     -392.2552911212 steps=  688 RMS= 0.85515E-03 Markov E=    -403.7174265     t=   144368.0
Qu      36696 E=     -399.6510257264 steps=  523 RMS= 0.90252E-03 Markov E=    -403.7174265     t=   144369.8
Qu      36697 E=     -403.7174059887 steps=  375 RMS= 0.99969E-03 Markov E=    -403.7174265     t=   144370.9
Qu      36698 E=     -403.7174459904 steps=  533 RMS= 0.82502E-03 Markov E=    -403.7174060     t=   144372.8
Qu      36699 E=     -397.0494954392 steps=  744 RMS= 0.87455E-03 Markov E=    -403.7174460     t=   144375.9
WARNING - Quench   36700  did not converge
Qu      36700 E=  1971334.4337985200 steps=10000 RMS= 0.37064E-01 Markov E=    -403.7174460     t=   144433.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      36701 E=     -405.6755791149 steps=  462 RMS= 0.98196E-03 Markov E=    -403.7174460     t=   144434.7
Qu      36702 E=     -397.5406862422 steps=  810 RMS= 0.93900E-03 Markov E=    -405.6755791     t=   144438.1
Qu      36703 E=     -405.0179812409 steps=  388 RMS= 0.98277E-03 Markov E=    -405.6755791     t=   144439.3
Qu      36704 E=     -388.4425540331 steps=  830 RMS= 0.85000E-03 Markov E=    -405.0179812     t=   144442.8
Qu      36705 E=     -380.4393416257 steps=  623 RMS= 0.93383E-03 Markov E=    -405.0179812     t=   144445.3
Qu      36706 E=     6944.0533151490 steps=  821 RMS= 0.93315E-03 Markov E=    -405.0179812     t=   144448.8
Qu      36707 E=     -397.5350935786 steps=  600 RMS= 0.95321E-03 Markov E=    -405.0179812     t=   144451.1
Qu      36708 E=     -387.0289949083 steps=  691 RMS= 0.85884E-03 Markov E=    -405.0179812     t=   144453.9
Qu      36709 E=     -393.7537205252 steps=  733 RMS= 0.86943E-03 Markov E=    -405.0179812     t=   144456.9
Qu      36710 E=     -401.3155397069 steps=  504 RMS= 0.95452E-03 Markov E=    -405.0179812     t=   144458.7
Qu      36711 E=     -382.1780838056 steps=  632 RMS= 0.94494E-03 Markov E=    -405.0179812     t=   144461.2
Qu      36712 E=     -394.4855014998 steps=  571 RMS= 0.81187E-03 Markov E=    -405.0179812     t=   144463.3
Qu      36713 E=     -395.7215769730 steps=  834 RMS= 0.51468E-03 Markov E=    -405.0179812     t=   144466.9
Qu      36714 E=     -392.8523925533 steps=  498 RMS= 0.91987E-03 Markov E=    -405.0179812     t=   144468.6
Qu      36715 E=     -403.0498629182 steps=  559 RMS= 0.98810E-03 Markov E=    -405.0179812     t=   144470.7
Qu      36716 E=     -391.8828312059 steps=  635 RMS= 0.70479E-03 Markov E=    -403.0498629     t=   144473.2
Qu      36717 E=     -403.0498617582 steps=  364 RMS= 0.94762E-03 Markov E=    -403.0498629     t=   144474.3
Qu      36718 E=     -397.4169137068 steps=  825 RMS= 0.91171E-03 Markov E=    -403.0498618     t=   144477.9
Qu      36719 E=     -388.4353537232 steps=  569 RMS= 0.97845E-03 Markov E=    -403.0498618     t=   144480.0
Qu      36720 E=     -403.7214083859 steps=  749 RMS= 0.94896E-03 Markov E=    -403.0498618     t=   144483.2
Qu      36721 E=     -397.4176782754 steps=  362 RMS= 0.80582E-03 Markov E=    -403.7214084     t=   144484.2
Qu      36722 E=     -403.7174421190 steps=  437 RMS= 0.94391E-03 Markov E=    -403.7214084     t=   144485.6
Qu      36723 E=     -386.3986998199 steps=  587 RMS= 0.95089E-03 Markov E=    -403.7174421     t=   144487.8
Qu      36724 E=     -387.3381568503 steps=  725 RMS= 0.98506E-03 Markov E=    -403.7174421     t=   144490.8
Qu      36725 E=     -401.4423381850 steps=  641 RMS= 0.85115E-03 Markov E=    -403.7174421     t=   144493.3
Qu      36726 E=     -394.9336551368 steps=  698 RMS= 0.92301E-03 Markov E=    -403.7174421     t=   144496.2
Qu      36727 E=     -403.7174246124 steps=  410 RMS= 0.92755E-03 Markov E=    -403.7174421     t=   144497.4
Qu      36728 E=     -403.7173846020 steps=  380 RMS= 0.90634E-03 Markov E=    -403.7174246     t=   144498.6
Qu      36729 E=     -403.7174137824 steps=  408 RMS= 0.97194E-03 Markov E=    -403.7173846     t=   144499.8
Qu      36730 E=     -398.8935657027 steps=  471 RMS= 0.87532E-03 Markov E=    -403.7174138     t=   144501.4
Qu      36731 E=     -401.3155474055 steps=  680 RMS= 0.82753E-03 Markov E=    -403.7174138     t=   144504.2
Qu      36732 E=     -403.7174059529 steps=  329 RMS= 0.84531E-03 Markov E=    -403.7174138     t=   144505.1
Qu      36733 E=     -389.2897503249 steps=  752 RMS= 0.73272E-03 Markov E=    -403.7174060     t=   144508.2
Qu      36734 E=     -397.4177432446 steps=  459 RMS= 0.80647E-03 Markov E=    -403.7174060     t=   144509.7
Qu      36735 E=     -397.4177248342 steps=  644 RMS= 0.68219E-03 Markov E=    -403.7174060     t=   144512.3
Qu      36736 E=     -397.4148806798 steps=  756 RMS= 0.93492E-03 Markov E=    -403.7174060     t=   144515.4
Qu      36737 E=     -396.6590543046 steps=  614 RMS= 0.78038E-03 Markov E=    -403.7174060     t=   144517.8
Qu      36738 E=     -399.3403526931 steps=  419 RMS= 0.96314E-03 Markov E=    -403.7174060     t=   144519.1
Qu      36739 E=     -397.4404063472 steps=  681 RMS= 0.57294E-03 Markov E=    -403.7174060     t=   144521.8
Qu      36740 E=     -396.2107869412 steps=  930 RMS= 0.91630E-03 Markov E=    -403.7174060     t=   144525.7
Qu      36741 E=     -397.4177502925 steps=  493 RMS= 0.86043E-03 Markov E=    -403.7174060     t=   144527.4
Qu      36742 E=     -381.2842325898 steps=  526 RMS= 0.96731E-03 Markov E=    -403.7174060     t=   144529.3
Qu      36743 E=     -395.0030005757 steps=  759 RMS= 0.90509E-03 Markov E=    -403.7174060     t=   144532.4
Qu      36744 E=     -385.7403712354 steps=  774 RMS= 0.53380E-03 Markov E=    -403.7174060     t=   144535.6
Qu      36745 E=     -405.6755730419 steps=  577 RMS= 0.84925E-03 Markov E=    -403.7174060     t=   144537.7
Qu      36746 E=     -377.6894256846 steps=  836 RMS= 0.91967E-03 Markov E=    -405.6755730     t=   144541.2
Qu      36747 E=     -396.5472092984 steps=  490 RMS= 0.89867E-03 Markov E=    -405.6755730     t=   144542.9
Qu      36748 E=     -376.8084958008 steps=  734 RMS= 0.94997E-03 Markov E=    -405.6755730     t=   144546.0
Qu      36749 E=     -388.6063246170 steps=  876 RMS= 0.95619E-03 Markov E=    -405.6755730     t=   144549.9
Qu      36750 E=     -397.5351410651 steps=  516 RMS= 0.87391E-03 Markov E=    -405.6755730     t=   144551.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      36751 E=     -373.7122581121 steps=  434 RMS= 0.94582E-03 Markov E=    -405.6755730     t=   144553.1
Qu      36752 E=     -405.6755425427 steps=  361 RMS= 0.98114E-03 Markov E=    -405.6755730     t=   144554.2
Qu      36753 E=     -401.3155493928 steps=  461 RMS= 0.90119E-03 Markov E=    -405.6755425     t=   144555.7
Qu      36754 E=     -405.6755729643 steps=  409 RMS= 0.75727E-03 Markov E=    -405.6755425     t=   144557.0
Qu      36755 E=     3279.6096658250 steps=  637 RMS= 0.93739E-03 Markov E=    -405.6755730     t=   144559.4
Qu      36756 E=     -397.5284444015 steps=  455 RMS= 0.99997E-03 Markov E=    -405.6755730     t=   144560.9
Qu      36757 E=     -396.5428129921 steps=  525 RMS= 0.96462E-03 Markov E=    -405.6755730     t=   144562.8
Qu      36758 E=     -405.6755482281 steps=  313 RMS= 0.97386E-03 Markov E=    -405.6755730     t=   144563.6
Qu      36759 E=     -386.6595129175 steps=  448 RMS= 0.91217E-03 Markov E=    -405.6755482     t=   144565.1
Qu      36760 E=     -400.8867719735 steps=  392 RMS= 0.99521E-03 Markov E=    -405.6755482     t=   144566.3
Qu      36761 E=     -405.6755802874 steps=  403 RMS= 0.82326E-03 Markov E=    -405.6755482     t=   144567.6
Qu      36762 E=     -401.2828270035 steps=  767 RMS= 0.89329E-03 Markov E=    -405.6755803     t=   144570.7
Qu      36763 E=     -394.8213332486 steps=  462 RMS= 0.86753E-03 Markov E=    -405.6755803     t=   144572.2
Qu      36764 E=     -405.6755505219 steps=  242 RMS= 0.86047E-03 Markov E=    -405.6755803     t=   144572.8
Qu      36765 E=     -404.5620091591 steps=  401 RMS= 0.97389E-03 Markov E=    -405.6755505     t=   144574.0
Qu      36766 E=     -400.7518850920 steps=  403 RMS= 0.98272E-03 Markov E=    -404.5620092     t=   144575.2
Qu      36767 E=     -379.9061278388 steps=  731 RMS= 0.67241E-03 Markov E=    -404.5620092     t=   144578.2
Qu      36768 E=     -397.5284873285 steps=  512 RMS= 0.86537E-03 Markov E=    -404.5620092     t=   144580.1
Qu      36769 E=     -404.5619224668 steps=  405 RMS= 0.96803E-03 Markov E=    -404.5620092     t=   144581.3
Qu      36770 E=     -396.1921425628 steps=  789 RMS= 0.97930E-03 Markov E=    -404.5619225     t=   144584.5
Qu      36771 E=     -403.0045635696 steps=  438 RMS= 0.77410E-03 Markov E=    -404.5619225     t=   144585.9
Qu      36772 E=     -401.1625536793 steps=  873 RMS= 0.98760E-03 Markov E=    -403.0045636     t=   144589.8
Qu      36773 E=     3284.8219737017 steps=  733 RMS= 0.84915E-03 Markov E=    -403.0045636     t=   144592.9
Qu      36774 E=     -400.8070402194 steps=  465 RMS= 0.98160E-03 Markov E=    -403.0045636     t=   144594.4
Qu      36775 E=     -394.6572842207 steps=  479 RMS= 0.93366E-03 Markov E=    -403.0045636     t=   144596.1
Qu      36776 E=     -403.5116924422 steps=  476 RMS= 0.83632E-03 Markov E=    -403.0045636     t=   144597.7
Qu      36777 E=     -403.5117200735 steps=  513 RMS= 0.87509E-03 Markov E=    -403.5116924     t=   144599.5
Qu      36778 E=     -406.5101183964 steps=  437 RMS= 0.94642E-03 Markov E=    -403.5117201     t=   144600.9
Qu      36779 E=     -386.8098338827 steps=  493 RMS= 0.93707E-03 Markov E=    -406.5101184     t=   144602.6
Qu      36780 E=     -394.2444387815 steps=  678 RMS= 0.82177E-03 Markov E=    -406.5101184     t=   144605.4
Qu      36781 E=     -387.3367989354 steps=  815 RMS= 0.92127E-03 Markov E=    -406.5101184     t=   144608.9
Qu      36782 E=     -407.7182989862 steps=  365 RMS= 0.94290E-03 Markov E=    -406.5101184     t=   144610.0
Qu      36783 E=   149974.4056479335 steps= 4705 RMS= 0.74749E-03 Markov E=    -407.7182990     t=   144635.9
Qu      36784 E=     -407.7183286313 steps=  412 RMS= 0.79208E-03 Markov E=    -407.7182990     t=   144637.2
Qu      36785 E=     -403.5117198261 steps=  557 RMS= 0.97740E-03 Markov E=    -407.7183286     t=   144639.2
WARNING - Quench   36786  did not converge
Qu      36786 E=   401912.8576045624 steps=10000 RMS=  1.1320     Markov E=    -407.7183286     t=   144696.2
Qu      36787 E=     -403.5117171532 steps=  587 RMS= 0.96605E-03 Markov E=    -407.7183286     t=   144698.5
Qu      36788 E=     -403.5117119854 steps=  487 RMS= 0.94172E-03 Markov E=    -407.7183286     t=   144700.2
Qu      36789 E=     -403.5117095389 steps=  476 RMS= 0.73462E-03 Markov E=    -407.7183286     t=   144701.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36790  did not converge
Qu      36790 E=   390543.0891823797 steps= 6056 RMS= 0.29357E-01 Markov E=    -407.7183286     t=   144736.5
Qu      36791 E=     -403.5116535083 steps=  659 RMS= 0.97954E-03 Markov E=    -407.7183286     t=   144739.1
Qu      36792 E=     -406.5100874251 steps=  418 RMS= 0.97866E-03 Markov E=    -407.7183286     t=   144740.4
Qu      36793 E=     -403.5117003462 steps=  553 RMS= 0.98289E-03 Markov E=    -406.5100874     t=   144742.5
Qu      36794 E=     -395.8812386704 steps=  606 RMS= 0.99652E-03 Markov E=    -406.5100874     t=   144744.9
Qu      36795 E=     -405.6755604120 steps=  421 RMS= 0.98076E-03 Markov E=    -406.5100874     t=   144746.2
Qu      36796 E=     -388.8421742054 steps=  498 RMS= 0.86818E-03 Markov E=    -405.6755604     t=   144747.9
Qu      36797 E=     -401.3155339339 steps=  710 RMS= 0.95365E-03 Markov E=    -405.6755604     t=   144750.9
Qu      36798 E=     -404.5620187231 steps=  474 RMS= 0.98243E-03 Markov E=    -405.6755604     t=   144752.5
Qu      36799 E=     -401.2750160983 steps=  371 RMS= 0.88632E-03 Markov E=    -405.6755604     t=   144753.7
Qu      36800 E=     -397.5001006529 steps=  764 RMS= 0.95923E-03 Markov E=    -405.6755604     t=   144756.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      36801 E=     -405.6755739523 steps=  420 RMS= 0.87055E-03 Markov E=    -405.6755604     t=   144758.3
Qu      36802 E=     -405.6755796168 steps=  331 RMS= 0.91291E-03 Markov E=    -405.6755740     t=   144759.3
Qu      36803 E=     -404.5620178325 steps=  482 RMS= 0.87960E-03 Markov E=    -405.6755796     t=   144760.9
Qu      36804 E=     -397.5284960291 steps=  544 RMS= 0.78346E-03 Markov E=    -404.5620178     t=   144762.9
Qu      36805 E=     -395.6272781639 steps=  446 RMS= 0.91833E-03 Markov E=    -404.5620178     t=   144764.3
Qu      36806 E=     -396.2384975164 steps=  918 RMS= 0.78764E-03 Markov E=    -404.5620178     t=   144768.4
Qu      36807 E=     -406.5101600655 steps=  575 RMS= 0.94219E-03 Markov E=    -404.5620178     t=   144770.5
Qu      36808 E=     -406.1828947381 steps=  386 RMS= 0.95916E-03 Markov E=    -406.5101601     t=   144771.6
Qu      36809 E=     -406.1829056083 steps=  413 RMS= 0.72231E-03 Markov E=    -406.1828947     t=   144772.9
Qu      36810 E=     -406.1828730344 steps=  364 RMS= 0.87575E-03 Markov E=    -406.1829056     t=   144774.0
Qu      36811 E=     -388.6382677942 steps=  567 RMS= 0.82270E-03 Markov E=    -406.1828730     t=   144776.1
Qu      36812 E=     -402.9239260157 steps=  644 RMS= 0.98687E-03 Markov E=    -406.1828730     t=   144778.6
Qu      36813 E=     -383.8146801717 steps=  660 RMS= 0.99997E-03 Markov E=    -406.1828730     t=   144781.1
Qu      36814 E=     2982.5225899704 steps=  722 RMS= 0.86022E-03 Markov E=    -406.1828730     t=   144784.1
Qu      36815 E=     -407.3468134032 steps=  391 RMS= 0.84318E-03 Markov E=    -406.1828730     t=   144785.3
Qu      36816 E=     -404.1043606041 steps=  703 RMS= 0.91907E-03 Markov E=    -407.3468134     t=   144788.2
Qu      36817 E=     -407.3468006330 steps=  318 RMS= 0.97539E-03 Markov E=    -407.3468134     t=   144789.1
Qu      36818 E=     -407.3467948309 steps=  293 RMS= 0.85153E-03 Markov E=    -407.3468006     t=   144789.8
Qu      36819 E=     -405.2310020864 steps=  503 RMS= 0.89575E-03 Markov E=    -407.3467948     t=   144791.7
Qu      36820 E=     -398.1225810892 steps=  702 RMS= 0.90684E-03 Markov E=    -407.3467948     t=   144794.6
Qu      36821 E=     -393.8072003683 steps=  563 RMS= 0.91811E-03 Markov E=    -407.3467948     t=   144796.7
Qu      36822 E=     -407.3475345768 steps=  624 RMS= 0.99976E-03 Markov E=    -407.3467948     t=   144799.1
Qu      36823 E=     -402.1163527218 steps=  791 RMS= 0.99041E-03 Markov E=    -407.3475346     t=   144802.4
Qu      36824 E=     -407.3468047393 steps=  381 RMS= 0.99493E-03 Markov E=    -407.3475346     t=   144803.6
Qu      36825 E=     -407.3468235980 steps=  416 RMS= 0.68510E-03 Markov E=    -407.3468047     t=   144804.9
Qu      36826 E=     -407.3467981415 steps=  383 RMS= 0.93328E-03 Markov E=    -407.3468236     t=   144806.1
Qu      36827 E=     -404.9907178413 steps=  410 RMS= 0.95371E-03 Markov E=    -407.3467981     t=   144807.3
Qu      36828 E=     -384.7639188211 steps=  764 RMS= 0.70313E-03 Markov E=    -407.3467981     t=   144810.6
Qu      36829 E=     -407.3468030397 steps=  511 RMS= 0.94106E-03 Markov E=    -407.3467981     t=   144812.4
Qu      36830 E=     -396.6096586561 steps=  342 RMS= 0.90209E-03 Markov E=    -407.3468030     t=   144813.4
Qu      36831 E=     -389.7495444144 steps=  821 RMS= 0.97353E-03 Markov E=    -407.3468030     t=   144817.0
Qu      36832 E=     -382.0050509023 steps=  838 RMS= 0.79981E-03 Markov E=    -407.3468030     t=   144820.7
Qu      36833 E=     -402.9688250654 steps=  593 RMS= 0.99254E-03 Markov E=    -407.3468030     t=   144822.9
Qu      36834 E=     -401.2008190299 steps=  479 RMS= 0.88852E-03 Markov E=    -407.3468030     t=   144824.5
Qu      36835 E=     -407.3468206597 steps=  396 RMS= 0.89169E-03 Markov E=    -407.3468030     t=   144825.7
Qu      36836 E=     -402.6819579030 steps=  701 RMS= 0.78669E-03 Markov E=    -407.3468207     t=   144828.6
Qu      36837 E=     -402.9687665517 steps=  690 RMS= 0.95196E-03 Markov E=    -407.3468207     t=   144831.4
Qu      36838 E=     -397.6809397292 steps=  484 RMS= 0.97844E-03 Markov E=    -407.3468207     t=   144833.1
Qu      36839 E=     -406.1828919553 steps=  437 RMS= 0.80310E-03 Markov E=    -407.3468207     t=   144834.5
Qu      36840 E=     -393.8072047434 steps=  569 RMS= 0.88787E-03 Markov E=    -406.1828920     t=   144836.6
Qu      36841 E=     -402.9688183153 steps=  519 RMS= 0.92769E-03 Markov E=    -406.1828920     t=   144838.5
Qu      36842 E=     -389.4461912599 steps=  932 RMS= 0.47359E-03 Markov E=    -406.1828920     t=   144842.6
Qu      36843 E=     -395.5296075860 steps=  571 RMS= 0.83964E-03 Markov E=    -406.1828920     t=   144844.8
Qu      36844 E=     -393.8071672670 steps=  569 RMS= 0.84206E-03 Markov E=    -406.1828920     t=   144846.9
Qu      36845 E=     -402.9688261045 steps=  545 RMS= 0.98213E-03 Markov E=    -406.1828920     t=   144848.9
Qu      36846 E=     -402.9688293985 steps=  426 RMS= 0.73840E-03 Markov E=    -406.1828920     t=   144850.3
Qu      36847 E=     6141.0611520155 steps=  648 RMS= 0.85302E-03 Markov E=    -402.9688294     t=   144852.8
Qu      36848 E=     -399.8386077562 steps=  474 RMS= 0.93530E-03 Markov E=    -402.9688294     t=   144854.5
Qu      36849 E=     -402.9688302156 steps=  538 RMS= 0.81567E-03 Markov E=    -402.9688294     t=   144856.5
Qu      36850 E=     -402.9688181709 steps=  462 RMS= 0.69786E-03 Markov E=    -402.9688302     t=   144858.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      36851 E=     -395.7831422659 steps=  619 RMS= 0.98300E-03 Markov E=    -402.9688182     t=   144860.5
Qu      36852 E=     -402.9688173982 steps=  511 RMS= 0.89532E-03 Markov E=    -402.9688182     t=   144862.3
Qu      36853 E=     -404.9907018463 steps=  487 RMS= 0.99368E-03 Markov E=    -402.9688174     t=   144864.0
Qu      36854 E=     -390.6852264577 steps=  974 RMS= 0.88669E-03 Markov E=    -404.9907018     t=   144868.4
Qu      36855 E=     -398.8929931868 steps=  598 RMS= 0.94766E-03 Markov E=    -404.9907018     t=   144870.7
Qu      36856 E=     -398.8864721458 steps=  579 RMS= 0.92116E-03 Markov E=    -404.9907018     t=   144872.9
Qu      36857 E=     -397.6809384172 steps=  474 RMS= 0.98576E-03 Markov E=    -404.9907018     t=   144874.6
Qu      36858 E=     -377.9229838359 steps= 1053 RMS= 0.81594E-03 Markov E=    -404.9907018     t=   144879.5
Qu      36859 E=     -402.9688180608 steps=  433 RMS= 0.98214E-03 Markov E=    -404.9907018     t=   144880.9
Qu      36860 E=     -382.3275676509 steps=  603 RMS= 0.90838E-03 Markov E=    -404.9907018     t=   144883.3
Qu      36861 E=     -407.3467985280 steps=  442 RMS= 0.91410E-03 Markov E=    -404.9907018     t=   144884.7
Qu      36862 E=     -381.5590429905 steps=  467 RMS= 0.78699E-03 Markov E=    -407.3467985     t=   144886.3
Qu      36863 E=     -391.3772225437 steps=  520 RMS= 0.99298E-03 Markov E=    -407.3467985     t=   144888.1
Qu      36864 E=     -394.5563495867 steps=  554 RMS= 0.93487E-03 Markov E=    -407.3467985     t=   144890.1
Qu      36865 E=     -402.9688257383 steps=  406 RMS= 0.90281E-03 Markov E=    -407.3467985     t=   144891.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36866  did not converge
Qu      36866 E=   557868.3697886523 steps= 4924 RMS= 0.49205E-02 Markov E=    -407.3467985     t=   144918.8
Qu      36867 E=     -393.8071770468 steps=  484 RMS= 0.92130E-03 Markov E=    -407.3467985     t=   144920.5
Qu      36868 E=     -403.0086436968 steps=  609 RMS= 0.93961E-03 Markov E=    -407.3467985     t=   144922.8
Qu      36869 E=     -407.3467947296 steps=  321 RMS= 0.70357E-03 Markov E=    -407.3467985     t=   144923.7
Qu      36870 E=     -402.9994857620 steps=  699 RMS= 0.97529E-03 Markov E=    -407.3467947     t=   144926.5
Qu      36871 E=     -402.9688138045 steps=  428 RMS= 0.88461E-03 Markov E=    -407.3467947     t=   144927.8
Qu      36872 E=     -403.0497288336 steps=  763 RMS= 0.97930E-03 Markov E=    -402.9688138     t=   144931.0
Qu      36873 E=     -402.9688284713 steps=  423 RMS= 0.81008E-03 Markov E=    -403.0497288     t=   144932.4
Qu      36874 E=     -407.3448210099 steps=  414 RMS= 0.87262E-03 Markov E=    -402.9688285     t=   144933.7
Qu      36875 E=     -392.9324683343 steps=  443 RMS= 0.77669E-03 Markov E=    -407.3448210     t=   144935.1
Qu      36876 E=     -407.3448303177 steps=  576 RMS= 0.70540E-03 Markov E=    -407.3448210     t=   144937.2
Qu      36877 E=     -379.5100181144 steps=  651 RMS= 0.94902E-03 Markov E=    -407.3448303     t=   144939.8
Qu      36878 E=     -384.9546789304 steps=  907 RMS= 0.77649E-03 Markov E=    -407.3448303     t=   144943.8
Qu      36879 E=     -402.5851296136 steps=  469 RMS= 0.96281E-03 Markov E=    -407.3448303     t=   144945.4
Qu      36880 E=     -406.7295152913 steps=  409 RMS= 0.73738E-03 Markov E=    -407.3448303     t=   144946.7
Qu      36881 E=     -396.7632914368 steps=  444 RMS= 0.99963E-03 Markov E=    -407.3448303     t=   144948.2
Qu      36882 E=     -402.5851668142 steps=  425 RMS= 0.70953E-03 Markov E=    -407.3448303     t=   144949.6
Qu      36883 E=     -394.1181449542 steps=  536 RMS= 0.89766E-03 Markov E=    -407.3448303     t=   144951.5
Qu      36884 E=     -407.3448096126 steps=  333 RMS= 0.90399E-03 Markov E=    -407.3448303     t=   144952.4
Qu      36885 E=     -391.6483219512 steps=  498 RMS= 0.72545E-03 Markov E=    -407.3448096     t=   144954.1
Qu      36886 E=     -402.5851067107 steps=  361 RMS= 0.98847E-03 Markov E=    -407.3448096     t=   144955.2
Qu      36887 E=     -402.5851432795 steps=  498 RMS= 0.98669E-03 Markov E=    -407.3448096     t=   144956.9
Qu      36888 E=     -402.6167786966 steps=  734 RMS= 0.82320E-03 Markov E=    -407.3448096     t=   144960.0
Qu      36889 E=     -382.9584446048 steps=  828 RMS= 0.91523E-03 Markov E=    -407.3448096     t=   144963.3
Qu      36890 E=     -372.9980956916 steps=  697 RMS= 0.84375E-03 Markov E=    -407.3448096     t=   144966.0
Qu      36891 E=     -402.5851496064 steps=  403 RMS= 0.93865E-03 Markov E=    -407.3448096     t=   144967.3
Qu      36892 E=     -407.3447793283 steps=  303 RMS= 0.83472E-03 Markov E=    -407.3448096     t=   144968.1
Qu      36893 E=     -403.0402141453 steps=  506 RMS= 0.89223E-03 Markov E=    -407.3447793     t=   144969.9
Qu      36894 E=     -395.5296150336 steps=  463 RMS= 0.78983E-03 Markov E=    -407.3447793     t=   144971.5
Qu      36895 E=     -394.6360532218 steps=  378 RMS= 0.67992E-03 Markov E=    -407.3447793     t=   144972.6
Qu      36896 E=     -396.0312322379 steps=  465 RMS= 0.94586E-03 Markov E=    -407.3447793     t=   144974.2
Qu      36897 E=     -394.6360539378 steps=  403 RMS= 0.90560E-03 Markov E=    -407.3447793     t=   144975.4
Qu      36898 E=     -407.3447999344 steps=  377 RMS= 0.99398E-03 Markov E=    -407.3447793     t=   144976.6
Qu      36899 E=     -388.4586676432 steps=  709 RMS= 0.67450E-03 Markov E=    -407.3447999     t=   144979.4
Qu      36900 E=     -402.5851708054 steps=  632 RMS= 0.99688E-03 Markov E=    -407.3447999     t=   144981.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      36901 E=   147610.9539605782 steps= 4237 RMS= 0.99994E-03 Markov E=    -407.3447999     t=   145005.6
Qu      36902 E=     -402.6244398493 steps=  753 RMS= 0.81986E-03 Markov E=    -407.3447999     t=   145008.7
Qu      36903 E=     -394.1181253008 steps=  401 RMS= 0.86941E-03 Markov E=    -407.3447999     t=   145009.9
Qu      36904 E=     -393.4657618470 steps=  517 RMS= 0.94272E-03 Markov E=    -407.3447999     t=   145011.8
Qu      36905 E=     -407.3448864935 steps=  588 RMS= 0.89276E-03 Markov E=    -407.3447999     t=   145014.0
Qu      36906 E=     -402.5851532269 steps=  406 RMS= 0.88564E-03 Markov E=    -407.3448865     t=   145015.3
Qu      36907 E=     -391.6483267267 steps=  461 RMS= 0.98398E-03 Markov E=    -407.3448865     t=   145016.8
Qu      36908 E=     -392.5003097593 steps=  735 RMS= 0.86818E-03 Markov E=    -407.3448865     t=   145020.0
Qu      36909 E=     -379.9863086888 steps=  893 RMS= 0.70633E-03 Markov E=    -407.3448865     t=   145023.8
Qu      36910 E=     -391.5622886712 steps=  655 RMS= 0.92577E-03 Markov E=    -407.3448865     t=   145026.5
Qu      36911 E=     -388.2107372546 steps=  724 RMS= 0.94032E-03 Markov E=    -407.3448865     t=   145029.6
Qu      36912 E=     -387.8061417409 steps=  552 RMS= 0.95038E-03 Markov E=    -407.3448865     t=   145031.6
Qu      36913 E=   147616.2819475883 steps= 4194 RMS= 0.83817E-03 Markov E=    -407.3448865     t=   145054.6
Qu      36914 E=     -395.2949029217 steps=  721 RMS= 0.83188E-03 Markov E=    -407.3448865     t=   145057.6
Qu      36915 E=     -407.3448753128 steps=  605 RMS= 0.83678E-03 Markov E=    -407.3448865     t=   145059.9
Qu      36916 E=     -402.5851534316 steps=  500 RMS= 0.99977E-03 Markov E=    -407.3448753     t=   145061.7
Qu      36917 E=     -387.8795515376 steps=  525 RMS= 0.89533E-03 Markov E=    -407.3448753     t=   145063.6
Qu      36918 E=     -402.5851569498 steps=  434 RMS= 0.94059E-03 Markov E=    -407.3448753     t=   145065.0
Qu      36919 E=     -387.0785084381 steps=  563 RMS= 0.80456E-03 Markov E=    -407.3448753     t=   145067.1
Qu      36920 E=     -400.4972119224 steps=  614 RMS= 0.97318E-03 Markov E=    -407.3448753     t=   145069.5
Qu      36921 E=     -383.5289118446 steps= 1057 RMS= 0.94955E-03 Markov E=    -407.3448753     t=   145074.3
Qu      36922 E=     -402.5851382449 steps=  717 RMS= 0.88915E-03 Markov E=    -407.3448753     t=   145077.3
Qu      36923 E=     -395.5952725573 steps=  419 RMS= 0.99316E-03 Markov E=    -407.3448753     t=   145078.7
Qu      36924 E=     -401.2008543268 steps=  604 RMS= 0.86881E-03 Markov E=    -407.3448753     t=   145081.0
Qu      36925 E=     -402.5851576276 steps=  419 RMS= 0.83450E-03 Markov E=    -407.3448753     t=   145082.4
Qu      36926 E=     -397.3621101758 steps=  378 RMS= 0.97547E-03 Markov E=    -407.3448753     t=   145083.6
Qu      36927 E=     -394.1181434797 steps=  467 RMS= 0.95525E-03 Markov E=    -407.3448753     t=   145085.1
Qu      36928 E=     -386.7384988679 steps= 1061 RMS= 0.47568E-03 Markov E=    -407.3448753     t=   145089.8
Qu      36929 E=     -406.1828860453 steps=  643 RMS= 0.97301E-03 Markov E=    -407.3448753     t=   145092.4
Qu      36930 E=     -387.3614413491 steps=  785 RMS= 0.99059E-03 Markov E=    -407.3448753     t=   145095.6
Qu      36931 E=     -407.3448242580 steps=  382 RMS= 0.70209E-03 Markov E=    -407.3448753     t=   145096.7
Qu      36932 E=     -407.3447788566 steps=  293 RMS= 0.91531E-03 Markov E=    -407.3448243     t=   145097.5
Qu      36933 E=     -407.3448199746 steps=  345 RMS= 0.98012E-03 Markov E=    -407.3447789     t=   145098.5
Qu      36934 E=     -402.5851703532 steps=  533 RMS= 0.73050E-03 Markov E=    -407.3448200     t=   145100.4
Qu      36935 E=   147671.6204240131 steps= 4793 RMS= 0.97889E-03 Markov E=    -407.3448200     t=   145126.9
Qu      36936 E=     -402.5851602570 steps=  504 RMS= 0.98985E-03 Markov E=    -407.3448200     t=   145128.8
Qu      36937 E=     -407.3448243983 steps=  384 RMS= 0.79278E-03 Markov E=    -407.3448200     t=   145129.9
Qu      36938 E=     -393.9488947785 steps=  405 RMS= 0.92576E-03 Markov E=    -407.3448244     t=   145131.2
Qu      36939 E=     -407.3448049170 steps=  340 RMS= 0.92641E-03 Markov E=    -407.3448244     t=   145132.1
Qu      36940 E=     -402.5851403317 steps=  637 RMS= 0.89763E-03 Markov E=    -407.3448049     t=   145134.6
Qu      36941 E=     -394.5563336895 steps=  663 RMS= 0.93468E-03 Markov E=    -407.3448049     t=   145137.3
Qu      36942 E=     -407.3448052928 steps=  269 RMS= 0.94292E-03 Markov E=    -407.3448049     t=   145138.0
Qu      36943 E=     -400.8101331575 steps=  805 RMS= 0.94820E-03 Markov E=    -407.3448053     t=   145141.3
Qu      36944 E=     -394.8111586243 steps=  683 RMS= 0.92946E-03 Markov E=    -407.3448053     t=   145144.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   36945  did not converge
Qu      36945 E=  2324467.7384067280 steps= 7788 RMS= 0.21134E-01 Markov E=    -407.3448053     t=   145188.6
Qu      36946 E=     -407.3448817943 steps=  604 RMS= 0.98026E-03 Markov E=    -407.3448053     t=   145190.9
Qu      36947 E=     -407.3448374128 steps= 1092 RMS= 0.90484E-03 Markov E=    -407.3448818     t=   145195.8
Qu      36948 E=     -402.5851548879 steps=  453 RMS= 0.80522E-03 Markov E=    -407.3448374     t=   145197.3
Qu      36949 E=     -384.3449770645 steps=  683 RMS= 0.97926E-03 Markov E=    -407.3448374     t=   145200.1
Qu      36950 E=     -407.3467963536 steps=  352 RMS= 0.84618E-03 Markov E=    -407.3448374     t=   145201.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      36951 E=     -402.9688085422 steps=  456 RMS= 0.94749E-03 Markov E=    -407.3467964     t=   145202.6
Qu      36952 E=     -392.8551430825 steps=  553 RMS= 0.99121E-03 Markov E=    -407.3467964     t=   145204.7
Qu      36953 E=     -407.3467833146 steps=  367 RMS= 0.86034E-03 Markov E=    -407.3467964     t=   145205.8
Qu      36954 E=     -402.9688937847 steps=  620 RMS= 0.99370E-03 Markov E=    -407.3467833     t=   145208.2
Qu      36955 E=     1581.5654478917 steps=  651 RMS= 0.93475E-03 Markov E=    -407.3467833     t=   145210.7
Qu      36956 E=     -406.1829045407 steps=  452 RMS= 0.73847E-03 Markov E=    -407.3467833     t=   145212.2
Qu      36957 E=     -383.4420860682 steps=  656 RMS= 0.88842E-03 Markov E=    -407.3467833     t=   145214.7
Qu      36958 E=     -396.0348084074 steps=  483 RMS= 0.98190E-03 Markov E=    -407.3467833     t=   145216.4
Qu      36959 E=     -403.9812041944 steps=  397 RMS= 0.94659E-03 Markov E=    -407.3467833     t=   145217.7
Qu      36960 E=     -407.3467967502 steps=  369 RMS= 0.90398E-03 Markov E=    -407.3467833     t=   145218.8
Qu      36961 E=     -404.9906757175 steps=  381 RMS= 0.99283E-03 Markov E=    -407.3467968     t=   145219.9
Qu      36962 E=     -402.9687858767 steps=  425 RMS= 0.81023E-03 Markov E=    -407.3467968     t=   145221.2
Qu      36963 E=     -402.9688174548 steps=  637 RMS= 0.76744E-03 Markov E=    -407.3467968     t=   145223.8
Qu      36964 E=     -402.9688165974 steps=  419 RMS= 0.65442E-03 Markov E=    -407.3467968     t=   145225.1
Qu      36965 E=     -407.3468023726 steps=  498 RMS= 0.95991E-03 Markov E=    -407.3467968     t=   145226.8
Qu      36966 E=     -406.1828858572 steps=  411 RMS= 0.76088E-03 Markov E=    -407.3468024     t=   145228.1
Qu      36967 E=     -402.9528692805 steps=  607 RMS= 0.98632E-03 Markov E=    -406.1828859     t=   145230.4
Qu      36968 E=     -406.1828873903 steps=  353 RMS= 0.96742E-03 Markov E=    -406.1828859     t=   145231.4
Qu      36969 E=     -393.8071851644 steps=  754 RMS= 0.86563E-03 Markov E=    -406.1828874     t=   145234.6
Qu      36970 E=     2985.5632493196 steps=  863 RMS= 0.97856E-03 Markov E=    -406.1828874     t=   145238.3
Qu      36971 E=     -402.9688014862 steps=  416 RMS= 0.84737E-03 Markov E=    -406.1828874     t=   145239.6
Qu      36972 E=     -402.9688316205 steps=  493 RMS= 0.80832E-03 Markov E=    -406.1828874     t=   145241.3
Qu      36973 E=     -402.8568120087 steps=  637 RMS= 0.86296E-03 Markov E=    -406.1828874     t=   145243.7
Qu      36974 E=     -402.9688156717 steps=  465 RMS= 0.95954E-03 Markov E=    -406.1828874     t=   145245.3
Qu      36975 E=     -406.2236758426 steps=  734 RMS= 0.65531E-03 Markov E=    -406.1828874     t=   145248.3
Qu      36976 E=     -406.2236852389 steps=  360 RMS= 0.98763E-03 Markov E=    -406.2236758     t=   145249.4
Qu      36977 E=     2924.3866324397 steps=  603 RMS= 0.79768E-03 Markov E=    -406.2236852     t=   145251.7
Qu      36978 E=     -406.2236851935 steps=  380 RMS= 0.77915E-03 Markov E=    -406.2236852     t=   145252.9
Qu      36979 E=     -401.2226840725 steps=  432 RMS= 0.84432E-03 Markov E=    -406.2236852     t=   145254.3
Qu      36980 E=     -385.6294842938 steps=  505 RMS= 0.92577E-03 Markov E=    -406.2236852     t=   145256.0
Qu      36981 E=     -406.2278123569 steps=  604 RMS= 0.67006E-03 Markov E=    -406.2236852     t=   145258.3
Qu      36982 E=     -387.5513669442 steps=  644 RMS= 0.80867E-03 Markov E=    -406.2278124     t=   145260.9
Qu      36983 E=     -406.2236818477 steps=  343 RMS= 0.94974E-03 Markov E=    -406.2278124     t=   145261.8
Qu      36984 E=     -406.2236896129 steps=  552 RMS= 0.89326E-03 Markov E=    -406.2236818     t=   145263.9
Qu      36985 E=     -381.5491944695 steps=  942 RMS= 0.92097E-03 Markov E=    -406.2236896     t=   145268.1
Qu      36986 E=     -386.8609696173 steps=  606 RMS= 0.93202E-03 Markov E=    -406.2236896     t=   145270.4
Qu      36987 E=     3277.7124838499 steps= 1130 RMS= 0.70431E-03 Markov E=    -406.2236896     t=   145275.7
Qu      36988 E=     -406.2236261393 steps=  318 RMS= 0.83850E-03 Markov E=    -406.2236896     t=   145276.6
Qu      36989 E=     -400.3960925928 steps=  734 RMS= 0.90446E-03 Markov E=    -406.2236261     t=   145279.7
Qu      36990 E=     -374.8911007649 steps=  712 RMS= 0.97601E-03 Markov E=    -406.2236261     t=   145282.6
Qu      36991 E=     -389.0074522872 steps=  851 RMS= 0.64978E-03 Markov E=    -406.2236261     t=   145286.2
Qu      36992 E=     -400.3960824104 steps=  724 RMS= 0.87659E-03 Markov E=    -406.2236261     t=   145289.2
Qu      36993 E=     -406.2277494058 steps=  771 RMS= 0.79652E-03 Markov E=    -406.2236261     t=   145292.5
Qu      36994 E=     -406.2236633032 steps=  305 RMS= 0.85424E-03 Markov E=    -406.2277494     t=   145293.3
Qu      36995 E=     -400.3960786539 steps=  460 RMS= 0.84273E-03 Markov E=    -406.2236633     t=   145294.8
Qu      36996 E=     -406.2236697701 steps=  452 RMS= 0.98094E-03 Markov E=    -406.2236633     t=   145296.3
Qu      36997 E=     -401.6236065678 steps=  493 RMS= 0.94185E-03 Markov E=    -406.2236698     t=   145298.1
Qu      36998 E=     -405.6177634603 steps=  487 RMS= 0.96723E-03 Markov E=    -406.2236698     t=   145299.8
Qu      36999 E=     -388.8973166850 steps=  695 RMS= 0.88881E-03 Markov E=    -405.6177635     t=   145302.6
Qu      37000 E=     -405.6177723414 steps=  503 RMS= 0.82060E-03 Markov E=    -405.6177635     t=   145304.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      37001 E=     -386.8751837003 steps=  594 RMS= 0.94945E-03 Markov E=    -405.6177723     t=   145306.7
Qu      37002 E=     -405.6177615130 steps=  446 RMS= 0.98575E-03 Markov E=    -405.6177723     t=   145308.1
Qu      37003 E=     -390.3201047602 steps=  866 RMS= 0.81585E-03 Markov E=    -405.6177615     t=   145312.0
Qu      37004 E=     -406.7295129890 steps=  468 RMS= 0.78424E-03 Markov E=    -405.6177615     t=   145313.6
Qu      37005 E=     -406.7295055199 steps=  343 RMS= 0.93220E-03 Markov E=    -406.7295130     t=   145314.5
Qu      37006 E=     -405.6177685409 steps=  443 RMS= 0.96232E-03 Markov E=    -406.7295055     t=   145316.0
Qu      37007 E=     -392.5578530103 steps=  549 RMS= 0.84058E-03 Markov E=    -405.6177685     t=   145318.0
Qu      37008 E=     -405.6176926204 steps=  347 RMS= 0.97347E-03 Markov E=    -405.6177685     t=   145319.0
Qu      37009 E=     -406.1828739539 steps=  347 RMS= 0.97500E-03 Markov E=    -405.6176926     t=   145320.0
Qu      37010 E=     -402.9688230311 steps=  491 RMS= 0.93472E-03 Markov E=    -406.1828740     t=   145321.7
Qu      37011 E=     -406.1828970874 steps=  412 RMS= 0.72053E-03 Markov E=    -406.1828740     t=   145323.0
Qu      37012 E=     -391.5877862106 steps= 1189 RMS= 0.74863E-03 Markov E=    -406.1828971     t=   145328.5
Qu      37013 E=     -406.1828998063 steps=  438 RMS= 0.98801E-03 Markov E=    -406.1828971     t=   145329.9
Qu      37014 E=     -406.1829017928 steps=  435 RMS= 0.99080E-03 Markov E=    -406.1828998     t=   145331.4
Qu      37015 E=     -406.1828981898 steps=  383 RMS= 0.97015E-03 Markov E=    -406.1829018     t=   145332.5
Qu      37016 E=     -402.9688376661 steps= 1208 RMS= 0.82623E-03 Markov E=    -406.1828982     t=   145338.1
Qu      37017 E=     -390.1702936449 steps=  551 RMS= 0.95590E-03 Markov E=    -406.1828982     t=   145340.2
Qu      37018 E=     -402.9688218595 steps=  500 RMS= 0.88211E-03 Markov E=    -406.1828982     t=   145341.9
Qu      37019 E=     -406.1828297736 steps=  388 RMS= 0.85514E-03 Markov E=    -406.1828982     t=   145343.1
Qu      37020 E=     2087.7183229693 steps=  525 RMS= 0.96590E-03 Markov E=    -406.1828298     t=   145344.9
Qu      37021 E=     -388.4956872696 steps=  885 RMS= 0.89653E-03 Markov E=    -406.1828298     t=   145348.7
Qu      37022 E=     -393.8072036134 steps=  582 RMS= 0.93528E-03 Markov E=    -406.1828298     t=   145350.8
Qu      37023 E=     -402.9578191247 steps=  653 RMS= 0.74471E-03 Markov E=    -406.1828298     t=   145353.4
Qu      37024 E=     -402.9688254989 steps=  474 RMS= 0.83200E-03 Markov E=    -406.1828298     t=   145355.1
Qu      37025 E=     -390.6264481975 steps=  703 RMS= 0.86002E-03 Markov E=    -402.9688255     t=   145357.9
Qu      37026 E=     -402.9754674763 steps=  729 RMS= 0.66411E-03 Markov E=    -402.9688255     t=   145360.8
WARNING - Quench   37027  did not converge
Qu      37027 E=  1029141.6762855120 steps=10000 RMS= 0.61694     Markov E=    -402.9754675     t=   145417.3
Qu      37028 E=     -379.0223809795 steps=  601 RMS= 0.70257E-03 Markov E=    -402.9754675     t=   145419.6
Qu      37029 E=     -402.9712908564 steps=  739 RMS= 0.97024E-03 Markov E=    -402.9754675     t=   145422.7
Qu      37030 E=     -402.9688199375 steps=  453 RMS= 0.94567E-03 Markov E=    -402.9712909     t=   145424.2
Qu      37031 E=     -407.3469583421 steps=  745 RMS= 0.80517E-03 Markov E=    -402.9688199     t=   145427.3
Qu      37032 E=     -399.0208096156 steps=  754 RMS= 0.81197E-03 Markov E=    -407.3469583     t=   145430.5
Qu      37033 E=     -388.2609140809 steps=  753 RMS= 0.75803E-03 Markov E=    -407.3469583     t=   145433.7
Qu      37034 E=     -407.3468134225 steps=  451 RMS= 0.81816E-03 Markov E=    -407.3469583     t=   145435.2
Qu      37035 E=     -402.9688178856 steps=  439 RMS= 0.96538E-03 Markov E=    -407.3468134     t=   145436.6
Qu      37036 E=     -405.5065787274 steps=  477 RMS= 0.97821E-03 Markov E=    -407.3468134     t=   145438.3
Qu      37037 E=     -394.5226782828 steps=  786 RMS= 0.51773E-03 Markov E=    -405.5065787     t=   145441.7
Qu      37038 E=     -392.0229520374 steps=  573 RMS= 0.89883E-03 Markov E=    -405.5065787     t=   145443.9
Qu      37039 E=     -392.0229377012 steps=  696 RMS= 0.98464E-03 Markov E=    -405.5065787     t=   145446.7
Qu      37040 E=     -392.4439599023 steps=  503 RMS= 0.97922E-03 Markov E=    -405.5065787     t=   145448.4
Qu      37041 E=     -401.7834271101 steps=  513 RMS= 0.89734E-03 Markov E=    -405.5065787     t=   145450.2
Qu      37042 E=     -401.5878638260 steps=  670 RMS= 0.77330E-03 Markov E=    -405.5065787     t=   145452.9
Qu      37043 E=     -390.0393359816 steps=  452 RMS= 0.98795E-03 Markov E=    -401.5878638     t=   145454.4
Qu      37044 E=     -388.7407829449 steps=  506 RMS= 0.92542E-03 Markov E=    -401.5878638     t=   145456.2
Qu      37045 E=     -385.6063992908 steps=  920 RMS= 0.84416E-03 Markov E=    -401.5878638     t=   145460.1
Qu      37046 E=     -401.7844873126 steps=  594 RMS= 0.91114E-03 Markov E=    -401.5878638     t=   145462.3
Qu      37047 E=     -401.7833983030 steps=  597 RMS= 0.97179E-03 Markov E=    -401.7844873     t=   145464.6
Qu      37048 E=     -390.2767003242 steps=  629 RMS= 0.64190E-03 Markov E=    -401.7833983     t=   145467.1
Qu      37049 E=     -401.7833997936 steps=  577 RMS= 0.97137E-03 Markov E=    -401.7833983     t=   145469.2
Qu      37050 E=     -401.7840931880 steps=  587 RMS= 0.96200E-03 Markov E=    -401.7833998     t=   145471.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      37051 E=     -406.7295003151 steps=  539 RMS= 0.85450E-03 Markov E=    -401.7840932     t=   145473.4
Qu      37052 E=     2978.3807808740 steps=  587 RMS= 0.72743E-03 Markov E=    -406.7295003     t=   145475.6
Qu      37053 E=     -406.7295070106 steps=  419 RMS= 0.80719E-03 Markov E=    -406.7295003     t=   145476.9
Qu      37054 E=     -382.7000985619 steps=  656 RMS= 0.69446E-03 Markov E=    -406.7295070     t=   145479.5
Qu      37055 E=     -379.8321692193 steps=  649 RMS= 0.88400E-03 Markov E=    -406.7295070     t=   145481.9
Qu      37056 E=     -384.9742748213 steps=  685 RMS= 0.87145E-03 Markov E=    -406.7295070     t=   145484.6
Qu      37057 E=     -390.9832742700 steps=  426 RMS= 0.84092E-03 Markov E=    -406.7295070     t=   145485.9
Qu      37058 E=     -402.2554941313 steps=  498 RMS= 0.75967E-03 Markov E=    -406.7295070     t=   145487.7
Qu      37059 E=     -397.0348638387 steps=  732 RMS= 0.95674E-03 Markov E=    -406.7295070     t=   145490.7
Qu      37060 E=     -393.2133099828 steps=  581 RMS= 0.97296E-03 Markov E=    -406.7295070     t=   145492.8
Qu      37061 E=     -401.7398389623 steps=  594 RMS= 0.79588E-03 Markov E=    -406.7295070     t=   145495.1
Qu      37062 E=     -402.9687978178 steps=  703 RMS= 0.82261E-03 Markov E=    -406.7295070     t=   145497.9
Qu      37063 E=     -401.2849981187 steps=  446 RMS= 0.98701E-03 Markov E=    -406.7295070     t=   145499.4
Qu      37064 E=     -386.7500610730 steps=  834 RMS= 0.98725E-03 Markov E=    -406.7295070     t=   145503.0
Qu      37065 E=     -400.4772872333 steps=  440 RMS= 0.76843E-03 Markov E=    -406.7295070     t=   145504.4
Qu      37066 E=     -402.9688162099 steps=  459 RMS= 0.97358E-03 Markov E=    -406.7295070     t=   145505.9
Qu      37067 E=     -406.7295079892 steps=  304 RMS= 0.87064E-03 Markov E=    -406.7295070     t=   145506.8
Qu      37068 E=     -406.1358480515 steps=  390 RMS= 0.89775E-03 Markov E=    -406.7295080     t=   145508.0
Qu      37069 E=     -403.0149362341 steps=  679 RMS= 0.94680E-03 Markov E=    -406.7295080     t=   145510.7
Qu      37070 E=     -401.8149795742 steps=  380 RMS= 0.86384E-03 Markov E=    -406.7295080     t=   145511.8
Qu      37071 E=     -386.7108169612 steps=  729 RMS= 0.95360E-03 Markov E=    -406.7295080     t=   145514.9
Qu      37072 E=     3267.5422374580 steps=  457 RMS= 0.86966E-03 Markov E=    -406.7295080     t=   145516.4
Qu      37073 E=     -381.4162572109 steps=  622 RMS= 0.86392E-03 Markov E=    -406.7295080     t=   145518.9
Qu      37074 E=     -387.5063006517 steps=  518 RMS= 0.99900E-03 Markov E=    -406.7295080     t=   145520.7
Qu      37075 E=     -406.7294973833 steps=  456 RMS= 0.96842E-03 Markov E=    -406.7295080     t=   145522.2
Qu      37076 E=     -406.7295163741 steps=  412 RMS= 0.68103E-03 Markov E=    -406.7294974     t=   145523.5
Qu      37077 E=     -400.4772719353 steps=  651 RMS= 0.95152E-03 Markov E=    -406.7295164     t=   145526.2
Qu      37078 E=     -397.2152800995 steps=  683 RMS= 0.98684E-03 Markov E=    -406.7295164     t=   145528.9
Qu      37079 E=     -382.8828826516 steps=  642 RMS= 0.64553E-03 Markov E=    -406.7295164     t=   145531.5
Qu      37080 E=     -402.2525215266 steps=  426 RMS= 0.82617E-03 Markov E=    -406.7295164     t=   145532.9
Qu      37081 E=     -388.0094759436 steps=  683 RMS= 0.94418E-03 Markov E=    -406.7295164     t=   145535.5
Qu      37082 E=     -404.3538454477 steps=  426 RMS= 0.82021E-03 Markov E=    -406.7295164     t=   145536.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37083  did not converge
Qu      37083 E= 13598712.3300047300 steps= 6317 RMS=  1.6998     Markov E=    -406.7295164     t=   145573.1
Qu      37084 E=     -396.0354242122 steps=  569 RMS= 0.75331E-03 Markov E=    -406.7295164     t=   145575.3
Qu      37085 E=     -406.7294763348 steps=  320 RMS= 0.84187E-03 Markov E=    -406.7295164     t=   145576.2
Qu      37086 E=     -401.9670369459 steps=  733 RMS= 0.95093E-03 Markov E=    -406.7294763     t=   145579.3
Qu      37087 E=     -407.3447826801 steps=  385 RMS= 0.94491E-03 Markov E=    -406.7294763     t=   145580.4
Qu      37088 E=     -385.8023579782 steps=  735 RMS= 0.69967E-03 Markov E=    -407.3447827     t=   145583.5
Qu      37089 E=     -396.8119511119 steps=  649 RMS= 0.95377E-03 Markov E=    -407.3447827     t=   145586.1
Qu      37090 E=     3284.3255650673 steps= 1147 RMS= 0.86773E-03 Markov E=    -407.3447827     t=   145591.4
Qu      37091 E=     -387.7304983916 steps=  479 RMS= 0.82679E-03 Markov E=    -407.3447827     t=   145593.0
Qu      37092 E=     -402.5851516255 steps=  474 RMS= 0.85659E-03 Markov E=    -407.3447827     t=   145594.6
Qu      37093 E=     -402.5852673606 steps=  679 RMS= 0.81930E-03 Markov E=    -407.3447827     t=   145597.4
Qu      37094 E=     -395.5951806997 steps=  594 RMS= 0.98169E-03 Markov E=    -407.3447827     t=   145599.7
Qu      37095 E=     -385.5073768907 steps=  565 RMS= 0.86833E-03 Markov E=    -407.3447827     t=   145601.8
Qu      37096 E=     -407.3448922257 steps=  556 RMS= 0.71475E-03 Markov E=    -407.3447827     t=   145603.8
Qu      37097 E=     -407.3448045205 steps=  439 RMS= 0.82281E-03 Markov E=    -407.3448922     t=   145605.3
Qu      37098 E=     -385.6525211455 steps=  730 RMS= 0.86643E-03 Markov E=    -407.3448045     t=   145608.3
Qu      37099 E=     -390.1555226098 steps=  770 RMS= 0.99093E-03 Markov E=    -407.3448045     t=   145611.5
Qu      37100 E=     -394.5897669110 steps=  540 RMS= 0.46557E-03 Markov E=    -407.3448045     t=   145613.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      37101 E=     -402.5851206268 steps=  440 RMS= 0.86746E-03 Markov E=    -407.3448045     t=   145614.9
Qu      37102 E=     -407.3447986036 steps=  523 RMS= 0.95520E-03 Markov E=    -407.3448045     t=   145616.8
Qu      37103 E=     -383.8999850146 steps=  641 RMS= 0.91995E-03 Markov E=    -407.3447986     t=   145619.3
Qu      37104 E=     -403.6156501684 steps=  512 RMS= 0.65906E-03 Markov E=    -407.3447986     t=   145621.1
Qu      37105 E=     -401.2008472563 steps=  486 RMS= 0.88752E-03 Markov E=    -407.3447986     t=   145622.8
Qu      37106 E=     -394.5563156307 steps=  663 RMS= 0.89582E-03 Markov E=    -407.3447986     t=   145625.4
Qu      37107 E=     -407.3448168221 steps=  362 RMS= 0.93870E-03 Markov E=    -407.3447986     t=   145626.5
WARNING - Quench   37108  did not converge
Qu      37108 E=   971687.2293543357 steps=10000 RMS=  1.3471     Markov E=    -407.3448168     t=   145683.4
Qu      37109 E=     -403.6232382136 steps=  649 RMS= 0.63839E-03 Markov E=    -407.3448168     t=   145686.1
Qu      37110 E=     -407.3448049908 steps=  268 RMS= 0.98979E-03 Markov E=    -407.3448168     t=   145686.8
Qu      37111 E=     -407.3448164627 steps=  324 RMS= 0.87971E-03 Markov E=    -407.3448050     t=   145687.7
Qu      37112 E=     -407.3448154879 steps=  440 RMS= 0.95922E-03 Markov E=    -407.3448165     t=   145689.1
Qu      37113 E=     -402.5851626516 steps=  428 RMS= 0.84473E-03 Markov E=    -407.3448155     t=   145690.5
Qu      37114 E=     -402.5851428427 steps=  600 RMS= 0.88583E-03 Markov E=    -407.3448155     t=   145692.8
Qu      37115 E=     -392.7841405679 steps=  607 RMS= 0.93909E-03 Markov E=    -407.3448155     t=   145695.2
Qu      37116 E=     -407.3448049488 steps=  334 RMS= 0.97344E-03 Markov E=    -407.3448155     t=   145696.1
Qu      37117 E=     -407.3468235496 steps=  445 RMS= 0.92238E-03 Markov E=    -407.3448049     t=   145697.6
Qu      37118 E=     -402.9688060933 steps=  520 RMS= 0.96316E-03 Markov E=    -407.3468235     t=   145699.5
Qu      37119 E=     2971.3703156651 steps=  535 RMS= 0.99181E-03 Markov E=    -407.3468235     t=   145701.4
Qu      37120 E=     -407.3468116235 steps=  400 RMS= 0.68409E-03 Markov E=    -407.3468235     t=   145702.6
Qu      37121 E=     -407.3468077897 steps=  331 RMS= 0.80971E-03 Markov E=    -407.3468116     t=   145703.5
Qu      37122 E=     -402.9688118548 steps=  740 RMS= 0.96706E-03 Markov E=    -407.3468078     t=   145706.6
Qu      37123 E=     -407.3468053073 steps=  364 RMS= 0.78146E-03 Markov E=    -407.3468078     t=   145707.7
Qu      37124 E=     -387.6807264472 steps=  604 RMS= 0.58045E-03 Markov E=    -407.3468053     t=   145710.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37125  did not converge
Qu      37125 E=   557878.7173101776 steps= 6370 RMS= 0.10716E-01 Markov E=    -407.3468053     t=   145746.3
Qu      37126 E=     -402.9888442440 steps=  959 RMS= 0.89972E-03 Markov E=    -407.3468053     t=   145750.6
Qu      37127 E=     -402.9688201383 steps=  709 RMS= 0.84346E-03 Markov E=    -407.3468053     t=   145753.5
Qu      37128 E=     -385.7240112162 steps=  562 RMS= 0.98629E-03 Markov E=    -407.3468053     t=   145755.6
Qu      37129 E=     -388.3301617008 steps=  894 RMS= 0.92805E-03 Markov E=    -407.3468053     t=   145759.7
Qu      37130 E=     -407.3448146302 steps=  412 RMS= 0.97611E-03 Markov E=    -407.3468053     t=   145761.0
Qu      37131 E=     -386.1903694231 steps=  585 RMS= 0.82439E-03 Markov E=    -407.3448146     t=   145763.2
Qu      37132 E=     -407.3448754352 steps=  508 RMS= 0.82027E-03 Markov E=    -407.3448146     t=   145765.0
Qu      37133 E=     -398.5479481507 steps= 1133 RMS= 0.83886E-03 Markov E=    -407.3448754     t=   145770.3
Qu      37134 E=     -388.8064932809 steps=  480 RMS= 0.98706E-03 Markov E=    -407.3448754     t=   145771.9
Qu      37135 E=     -385.0365734169 steps=  754 RMS= 0.90090E-03 Markov E=    -407.3448754     t=   145774.8
Qu      37136 E=     -389.1451434849 steps=  566 RMS= 0.90245E-03 Markov E=    -407.3448754     t=   145776.9
Qu      37137 E=     -407.3448098220 steps=  313 RMS= 0.70770E-03 Markov E=    -407.3448754     t=   145777.8
Qu      37138 E=     -388.2685660973 steps=  652 RMS= 0.95311E-03 Markov E=    -407.3448098     t=   145780.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37139  did not converge
Qu      37139 E=   604920.4743479666 steps= 9548 RMS= 0.96738E-02 Markov E=    -407.3448098     t=   145835.5
Qu      37140 E=     -385.9981103056 steps=  749 RMS= 0.78946E-03 Markov E=    -407.3448098     t=   145838.6
Qu      37141 E=     -407.3448812983 steps=  579 RMS= 0.89871E-03 Markov E=    -407.3448098     t=   145840.8
Qu      37142 E=     -402.5851675551 steps=  429 RMS= 0.77399E-03 Markov E=    -407.3448813     t=   145842.2
Qu      37143 E=     -407.3467509772 steps=  356 RMS= 0.95303E-03 Markov E=    -407.3448813     t=   145843.2
Qu      37144 E=     -387.3172992355 steps=  843 RMS= 0.68376E-03 Markov E=    -407.3467510     t=   145846.7
Qu      37145 E=     -402.9928597649 steps=  672 RMS= 0.72001E-03 Markov E=    -407.3467510     t=   145849.5
Qu      37146 E=     -395.5296019138 steps=  424 RMS= 0.86539E-03 Markov E=    -407.3467510     t=   145850.8
Qu      37147 E=     -388.6910848278 steps=  712 RMS= 0.60147E-03 Markov E=    -407.3467510     t=   145853.6
Qu      37148 E=     -406.1645506038 steps=  463 RMS= 0.85649E-03 Markov E=    -407.3467510     t=   145855.2
Qu      37149 E=     -402.7380298831 steps=  725 RMS= 0.83527E-03 Markov E=    -407.3467510     t=   145858.1
Qu      37150 E=     -391.9685686089 steps=  512 RMS= 0.92044E-03 Markov E=    -407.3467510     t=   145859.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      37151 E=     -386.8622026405 steps=  814 RMS= 0.78150E-03 Markov E=    -407.3467510     t=   145863.2
Qu      37152 E=   147671.7288678165 steps= 3831 RMS= 0.62352E-03 Markov E=    -407.3467510     t=   145884.2
Qu      37153 E=     -402.9688242986 steps=  395 RMS= 0.83527E-03 Markov E=    -407.3467510     t=   145885.4
Qu      37154 E=     -407.3468093774 steps=  289 RMS= 0.78165E-03 Markov E=    -407.3467510     t=   145886.2
Qu      37155 E=     -407.3468013787 steps=  358 RMS= 0.76490E-03 Markov E=    -407.3468094     t=   145887.3
Qu      37156 E=     -402.9689548432 steps=  673 RMS= 0.90148E-03 Markov E=    -407.3468014     t=   145890.0
Qu      37157 E=     -407.3476744255 steps=  349 RMS= 0.84300E-03 Markov E=    -407.3468014     t=   145891.0
Qu      37158 E=     -407.3476789502 steps=  301 RMS= 0.95699E-03 Markov E=    -407.3476744     t=   145891.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37159  did not converge
Qu      37159 E=   557879.9975704851 steps= 6232 RMS= 0.53436E-02 Markov E=    -407.3476790     t=   145927.3
Qu      37160 E=     -407.3448181789 steps=  542 RMS= 0.98791E-03 Markov E=    -407.3476790     t=   145929.3
Qu      37161 E=     -402.5851742354 steps= 1149 RMS= 0.86340E-03 Markov E=    -407.3448182     t=   145934.4
Qu      37162 E=     -389.3251950367 steps=  696 RMS= 0.94832E-03 Markov E=    -407.3448182     t=   145937.2
Qu      37163 E=     -391.6027022979 steps=  651 RMS= 0.80126E-03 Markov E=    -407.3448182     t=   145939.8
Qu      37164 E=     -402.5851227589 steps=  607 RMS= 0.94199E-03 Markov E=    -407.3448182     t=   145942.1
Qu      37165 E=     -407.3447880152 steps=  331 RMS= 0.80898E-03 Markov E=    -407.3448182     t=   145943.1
Qu      37166 E=     -390.5248895956 steps=  684 RMS= 0.96915E-03 Markov E=    -407.3447880     t=   145945.8
Qu      37167 E=     -397.1806823064 steps=  713 RMS= 0.99712E-03 Markov E=    -407.3447880     t=   145948.6
Qu      37168 E=     -407.3448043288 steps=  294 RMS= 0.99779E-03 Markov E=    -407.3447880     t=   145949.4
Qu      37169 E=     -391.6482228666 steps=  514 RMS= 0.97583E-03 Markov E=    -407.3448043     t=   145951.2
Qu      37170 E=     -394.9942246676 steps=  588 RMS= 0.99124E-03 Markov E=    -407.3448043     t=   145953.5
Qu      37171 E=     -407.3448204831 steps=  488 RMS= 0.94676E-03 Markov E=    -407.3448043     t=   145955.1
Qu      37172 E=     -402.5977616054 steps=  825 RMS= 0.91123E-03 Markov E=    -407.3448205     t=   145958.7
Qu      37173 E=     -402.5851683025 steps=  567 RMS= 0.86339E-03 Markov E=    -407.3448205     t=   145960.8
Qu      37174 E=     -383.9243325235 steps=  480 RMS= 0.80439E-03 Markov E=    -407.3448205     t=   145962.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37175  did not converge
Qu      37175 E=   557868.9375687281 steps= 5538 RMS= 0.25761E-02 Markov E=    -407.3448205     t=   145993.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37176  did not converge
Qu      37176 E=     -378.9877974903 steps=  971 RMS= 0.99745     Markov E=    -407.3448205     t=   145998.1
Qu      37177 E=     -402.5852003967 steps=  703 RMS= 0.93934E-03 Markov E=    -407.3448205     t=   146001.0
Qu      37178 E=     -407.3448117209 steps=  349 RMS= 0.94027E-03 Markov E=    -407.3448205     t=   146002.0
WARNING - Quench   37179  did not converge
Qu      37179 E=   940724.1833740656 steps=10000 RMS=  2.7604     Markov E=    -407.3448117     t=   146059.0
Qu      37180 E=     -407.3448120520 steps=  475 RMS= 0.93728E-03 Markov E=    -407.3448117     t=   146060.7
Qu      37181 E=     -402.5851643336 steps=  478 RMS= 0.99981E-03 Markov E=    -407.3448121     t=   146062.3
Qu      37182 E=     -384.9728557687 steps=  742 RMS= 0.98074E-03 Markov E=    -407.3448121     t=   146065.2
Qu      37183 E=     -402.5851649345 steps=  592 RMS= 0.82174E-03 Markov E=    -407.3448121     t=   146067.5
Qu      37184 E=     -400.7104115865 steps=  779 RMS= 0.80548E-03 Markov E=    -407.3448121     t=   146070.7
Qu      37185 E=     -402.5906848126 steps=  688 RMS= 0.82125E-03 Markov E=    -407.3448121     t=   146073.5
Qu      37186 E=     -405.2310030563 steps=  345 RMS= 0.97006E-03 Markov E=    -407.3448121     t=   146074.5
Qu      37187 E=     -391.6483327327 steps=  544 RMS= 0.76183E-03 Markov E=    -407.3448121     t=   146076.5
Qu      37188 E=     -402.5851529781 steps=  436 RMS= 0.73182E-03 Markov E=    -407.3448121     t=   146077.9
Qu      37189 E=     -402.6174554021 steps=  662 RMS= 0.84990E-03 Markov E=    -402.5851530     t=   146080.5
Qu      37190 E=     -402.5851479989 steps=  399 RMS= 0.93229E-03 Markov E=    -402.6174554     t=   146081.8
Qu      37191 E=     -398.9143143249 steps=  569 RMS= 0.62541E-03 Markov E=    -402.5851480     t=   146083.9
Qu      37192 E=     -393.1539346264 steps=  922 RMS= 0.76661E-03 Markov E=    -402.5851480     t=   146088.0
Qu      37193 E=     2094.3444991166 steps=  723 RMS= 0.75490E-03 Markov E=    -402.5851480     t=   146091.1
Qu      37194 E=     -407.3447830141 steps=  470 RMS= 0.90491E-03 Markov E=    -402.5851480     t=   146092.7
Qu      37195 E=     -402.5851597170 steps=  446 RMS= 0.98234E-03 Markov E=    -407.3447830     t=   146094.1
Qu      37196 E=     -402.5852243885 steps=  647 RMS= 0.91660E-03 Markov E=    -407.3447830     t=   146096.7
Qu      37197 E=     -392.8551356369 steps=  433 RMS= 0.90805E-03 Markov E=    -407.3447830     t=   146098.0
Qu      37198 E=     -389.9159340342 steps=  742 RMS= 0.93071E-03 Markov E=    -407.3447830     t=   146101.2
Qu      37199 E=     -398.6283478577 steps=  509 RMS= 0.91482E-03 Markov E=    -407.3447830     t=   146103.0
WARNING - Quench   37200  did not converge
Qu      37200 E=   401915.6423036767 steps=10000 RMS= 0.38321     Markov E=    -407.3447830     t=   146160.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      37201 E=     -405.0515139157 steps=  557 RMS= 0.94382E-03 Markov E=    -407.3447830     t=   146162.2
Qu      37202 E=     -407.3447627901 steps=  283 RMS= 0.94160E-03 Markov E=    -407.3447830     t=   146163.0
Qu      37203 E=     -397.1919435761 steps=  387 RMS= 0.84828E-03 Markov E=    -407.3447628     t=   146164.2
Qu      37204 E=     -390.3636371027 steps=  507 RMS= 0.87603E-03 Markov E=    -407.3447628     t=   146165.9
Qu      37205 E=     -402.9688134737 steps=  746 RMS= 0.92549E-03 Markov E=    -407.3447628     t=   146169.0
Qu      37206 E=     -402.5851694146 steps=  472 RMS= 0.80179E-03 Markov E=    -407.3447628     t=   146170.7
Qu      37207 E=     -396.7201844252 steps=  740 RMS= 0.97189E-03 Markov E=    -407.3447628     t=   146173.7
Qu      37208 E=     -407.3448095160 steps=  445 RMS= 0.98656E-03 Markov E=    -407.3447628     t=   146175.2
Qu      37209 E=     -402.5851248891 steps=  487 RMS= 0.72045E-03 Markov E=    -407.3448095     t=   146176.8
Qu      37210 E=     -402.5957247337 steps=  682 RMS= 0.88294E-03 Markov E=    -407.3448095     t=   146179.5
Qu      37211 E=     -401.2008428626 steps=  480 RMS= 0.97411E-03 Markov E=    -407.3448095     t=   146181.1
Qu      37212 E=     -402.3029714186 steps=  736 RMS= 0.99432E-03 Markov E=    -407.3448095     t=   146184.1
Qu      37213 E=     -392.8551700258 steps=  622 RMS= 0.94746E-03 Markov E=    -407.3448095     t=   146186.5
Qu      37214 E=     -407.3448880462 steps=  537 RMS= 0.98956E-03 Markov E=    -407.3448095     t=   146188.5
Qu      37215 E=     -403.6232197346 steps=  420 RMS= 0.98443E-03 Markov E=    -407.3448880     t=   146189.8
Qu      37216 E=     -402.6081074546 steps=  758 RMS= 0.55019E-03 Markov E=    -407.3448880     t=   146192.9
Qu      37217 E=     -402.5851605552 steps=  455 RMS= 0.80824E-03 Markov E=    -407.3448880     t=   146194.4
Qu      37218 E=     -386.5380181136 steps=  497 RMS= 0.95380E-03 Markov E=    -407.3448880     t=   146196.1
Qu      37219 E=     -402.5851524173 steps=  630 RMS= 0.93079E-03 Markov E=    -407.3448880     t=   146198.5
Qu      37220 E=     -398.5569895197 steps=  932 RMS= 0.84976E-03 Markov E=    -407.3448880     t=   146202.6
Qu      37221 E=     -399.7278462060 steps=  980 RMS= 0.83395E-03 Markov E=    -407.3448880     t=   146207.0
Qu      37222 E=     -377.7756844194 steps=  802 RMS= 0.95096E-03 Markov E=    -407.3448880     t=   146210.4
Qu      37223 E=     -398.5782175284 steps=  544 RMS= 0.89733E-03 Markov E=    -407.3448880     t=   146212.4
Qu      37224 E=     -407.3448299895 steps=  444 RMS= 0.57175E-03 Markov E=    -407.3448880     t=   146213.8
Qu      37225 E=     -402.5851530051 steps=  749 RMS= 0.96487E-03 Markov E=    -407.3448300     t=   146216.9
Qu      37226 E=     -394.5563344159 steps=  751 RMS= 0.92230E-03 Markov E=    -407.3448300     t=   146220.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37227  did not converge
Qu      37227 E=   390546.4743252761 steps= 5921 RMS= 0.65540E-02 Markov E=    -407.3448300     t=   146253.1
Qu      37228 E=     -402.5851404633 steps=  468 RMS= 0.92048E-03 Markov E=    -407.3448300     t=   146254.7
Qu      37229 E=     -402.5851385028 steps=  447 RMS= 0.81285E-03 Markov E=    -407.3448300     t=   146256.2
Qu      37230 E=     -402.5851117091 steps=  425 RMS= 0.89046E-03 Markov E=    -402.5851385     t=   146257.6
Qu      37231 E=     -402.5892878198 steps=  499 RMS= 0.89469E-03 Markov E=    -402.5851117     t=   146259.3
Qu      37232 E=     -402.5851390492 steps=  578 RMS= 0.93948E-03 Markov E=    -402.5892878     t=   146261.5
Qu      37233 E=     -402.5851376175 steps=  433 RMS= 0.79683E-03 Markov E=    -402.5851390     t=   146262.9
Qu      37234 E=     -402.5851289590 steps=  379 RMS= 0.93511E-03 Markov E=    -402.5851376     t=   146264.1
Qu      37235 E=     -402.5851474828 steps=  362 RMS= 0.89936E-03 Markov E=    -402.5851290     t=   146265.1
Qu      37236 E=     -401.2008350731 steps=  522 RMS= 0.96482E-03 Markov E=    -402.5851475     t=   146267.0
Qu      37237 E=     -402.9687975115 steps=  467 RMS= 0.87740E-03 Markov E=    -401.2008351     t=   146268.6
Qu      37238 E=     -401.2008141615 steps=  519 RMS= 0.80145E-03 Markov E=    -402.9687975     t=   146270.5
Qu      37239 E=     -401.2008162690 steps=  324 RMS= 0.96828E-03 Markov E=    -401.2008142     t=   146271.4
Qu      37240 E=     -392.0919654585 steps=  496 RMS= 0.93594E-03 Markov E=    -401.2008163     t=   146273.1
Qu      37241 E=     -402.9688135427 steps=  352 RMS= 0.88667E-03 Markov E=    -401.2008163     t=   146274.2
Qu      37242 E=     -402.9688167905 steps=  540 RMS= 0.98310E-03 Markov E=    -402.9688135     t=   146276.1
Qu      37243 E=     -394.9085376227 steps=  778 RMS= 0.86844E-03 Markov E=    -402.9688168     t=   146279.4
Qu      37244 E=     -402.9688118168 steps=  546 RMS= 0.93487E-03 Markov E=    -402.9688168     t=   146281.4
Qu      37245 E=     -402.9688100264 steps=  397 RMS= 0.98732E-03 Markov E=    -402.9688118     t=   146282.7
WARNING - Quench   37246  did not converge
Qu      37246 E=  2324485.9573209330 steps=10000 RMS= 0.55336E-01 Markov E=    -402.9688100     t=   146339.3
Qu      37247 E=     -402.9688154691 steps=  444 RMS= 0.84831E-03 Markov E=    -402.9688100     t=   146340.8
Qu      37248 E=     -402.9688222999 steps=  440 RMS= 0.87217E-03 Markov E=    -402.9688155     t=   146342.2
Qu      37249 E=     -402.9688241205 steps=  460 RMS= 0.73369E-03 Markov E=    -402.9688223     t=   146343.8
Qu      37250 E=     -382.5253817465 steps=  720 RMS= 0.72241E-03 Markov E=    -402.9688241     t=   146346.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      37251 E=     -402.9688034914 steps=  564 RMS= 0.92740E-03 Markov E=    -402.9688241     t=   146348.9
Qu      37252 E=     -407.3468112499 steps=  679 RMS= 0.81082E-03 Markov E=    -402.9688035     t=   146351.8
Qu      37253 E=     -389.4922172275 steps=  394 RMS= 0.87515E-03 Markov E=    -407.3468112     t=   146352.9
Qu      37254 E=     -407.3467842290 steps=  319 RMS= 0.82460E-03 Markov E=    -407.3468112     t=   146353.8
Qu      37255 E=     -402.9478539672 steps=  802 RMS= 0.99232E-03 Markov E=    -407.3467842     t=   146357.2
Qu      37256 E=     -402.9687488753 steps=  468 RMS= 0.96304E-03 Markov E=    -402.9478540     t=   146358.8
Qu      37257 E=     -398.5693292581 steps=  484 RMS= 0.82950E-03 Markov E=    -402.9687489     t=   146360.4
Qu      37258 E=     -407.3468224748 steps=  493 RMS= 0.89688E-03 Markov E=    -402.9687489     t=   146362.1
Qu      37259 E=     -401.2008258690 steps=  416 RMS= 0.92691E-03 Markov E=    -407.3468225     t=   146363.4
Qu      37260 E=     -400.4729669923 steps=  631 RMS= 0.86805E-03 Markov E=    -407.3468225     t=   146365.9
Qu      37261 E=     2986.6478382711 steps=  641 RMS= 0.92655E-03 Markov E=    -407.3468225     t=   146368.3
Qu      37262 E=     -402.9688322799 steps=  710 RMS= 0.37987E-03 Markov E=    -407.3468225     t=   146371.2
Qu      37263 E=     -402.9687978263 steps=  423 RMS= 0.68635E-03 Markov E=    -407.3468225     t=   146372.5
Qu      37264 E=     -407.3468067193 steps=  383 RMS= 0.90945E-03 Markov E=    -407.3468225     t=   146373.7
Qu      37265 E=     -407.3476849216 steps=  317 RMS= 0.67811E-03 Markov E=    -407.3468067     t=   146374.6
Qu      37266 E=     -407.3448247216 steps=  431 RMS= 0.85084E-03 Markov E=    -407.3476849     t=   146375.9
Qu      37267 E=     -396.8119460554 steps=  490 RMS= 0.86514E-03 Markov E=    -407.3448247     t=   146377.6
Qu      37268 E=     -402.5851654661 steps=  517 RMS= 0.83370E-03 Markov E=    -407.3448247     t=   146379.4
Qu      37269 E=     -402.5851519861 steps=  471 RMS= 0.85162E-03 Markov E=    -407.3448247     t=   146381.0
Qu      37270 E=     -407.3448272615 steps=  520 RMS= 0.63778E-03 Markov E=    -407.3448247     t=   146382.9
Qu      37271 E=     -392.2996416728 steps=  485 RMS= 0.96359E-03 Markov E=    -407.3448273     t=   146384.5
Qu      37272 E=     -407.3448213377 steps=  377 RMS= 0.83682E-03 Markov E=    -407.3448273     t=   146385.6
Qu      37273 E=     -407.3448752386 steps=  507 RMS= 0.85976E-03 Markov E=    -407.3448213     t=   146387.4
Qu      37274 E=     -402.5851116741 steps=  451 RMS= 0.92917E-03 Markov E=    -407.3448752     t=   146388.9
Qu      37275 E=     -403.0401846019 steps=  692 RMS= 0.92540E-03 Markov E=    -407.3448752     t=   146391.8
Qu      37276 E=     -402.5851536154 steps=  829 RMS= 0.85945E-03 Markov E=    -407.3448752     t=   146395.3
Qu      37277 E=     -402.5851637868 steps=  461 RMS= 0.94005E-03 Markov E=    -407.3448752     t=   146396.9
Qu      37278 E=     -402.5881810592 steps=  862 RMS= 0.83958E-03 Markov E=    -407.3448752     t=   146400.6
Qu      37279 E=     -398.4744514316 steps=  557 RMS= 0.87494E-03 Markov E=    -407.3448752     t=   146402.6
Qu      37280 E=     -389.0276625469 steps=  773 RMS= 0.97714E-03 Markov E=    -407.3448752     t=   146405.8
Qu      37281 E=     -402.5851311393 steps=  365 RMS= 0.96646E-03 Markov E=    -407.3448752     t=   146406.8
Qu      37282 E=     -407.3448067458 steps=  295 RMS= 0.97130E-03 Markov E=    -407.3448752     t=   146407.6
Qu      37283 E=     -394.1181372572 steps=  470 RMS= 0.86422E-03 Markov E=    -407.3448067     t=   146409.2
Qu      37284 E=     -391.0844415071 steps=  563 RMS= 0.89050E-03 Markov E=    -407.3448067     t=   146411.2
Qu      37285 E=     -407.3448194533 steps=  335 RMS= 0.84840E-03 Markov E=    -407.3448067     t=   146412.2
Qu      37286 E=     -407.3448196797 steps=  355 RMS= 0.97635E-03 Markov E=    -407.3448195     t=   146413.2
Qu      37287 E=     2928.1461698365 steps=  790 RMS= 0.80862E-03 Markov E=    -407.3448197     t=   146416.5
Qu      37288 E=     -389.7268701213 steps=  708 RMS= 0.83216E-03 Markov E=    -407.3448197     t=   146419.3
Qu      37289 E=     -392.8550690333 steps=  621 RMS= 0.93601E-03 Markov E=    -407.3448197     t=   146421.6
Qu      37290 E=     -402.5886682103 steps=  680 RMS= 0.71727E-03 Markov E=    -407.3448197     t=   146424.4
Qu      37291 E=     -407.3448269671 steps=  643 RMS= 0.86992E-03 Markov E=    -407.3448197     t=   146426.9
Qu      37292 E=     -407.3448863788 steps=  459 RMS= 0.99049E-03 Markov E=    -407.3448270     t=   146428.4
Qu      37293 E=     -402.5851586823 steps=  460 RMS= 0.85828E-03 Markov E=    -407.3448864     t=   146430.0
Qu      37294 E=     -402.5851571557 steps=  434 RMS= 0.92457E-03 Markov E=    -407.3448864     t=   146431.4
Qu      37295 E=     -396.2412342424 steps=  590 RMS= 0.66207E-03 Markov E=    -407.3448864     t=   146433.8
Qu      37296 E=     -402.5851590787 steps=  550 RMS= 0.94427E-03 Markov E=    -407.3448864     t=   146435.8
WARNING - Quench   37297  did not converge
Qu      37297 E=  1771771.1503215700 steps=10000 RMS=  1.5769     Markov E=    -407.3448864     t=   146491.6
Qu      37298 E=     -402.5851366524 steps=  468 RMS= 0.78242E-03 Markov E=    -407.3448864     t=   146493.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37299  did not converge
Qu      37299 E=   557874.3131722305 steps= 5308 RMS= 0.44417E-02 Markov E=    -407.3448864     t=   146523.3
Qu      37300 E=     -407.3448276526 steps=  399 RMS= 0.97970E-03 Markov E=    -407.3448864     t=   146524.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      37301 E=     -407.3447915001 steps=  331 RMS= 0.88040E-03 Markov E=    -407.3448277     t=   146525.6
Qu      37302 E=     -392.7189214949 steps=  795 RMS= 0.95805E-03 Markov E=    -407.3447915     t=   146529.0
Qu      37303 E=     -407.3448035514 steps=  376 RMS= 0.91136E-03 Markov E=    -407.3447915     t=   146530.1
Qu      37304 E=     -395.2167426202 steps=  500 RMS= 0.83569E-03 Markov E=    -407.3448036     t=   146531.9
Qu      37305 E=     -385.2525659700 steps=  510 RMS= 0.93732E-03 Markov E=    -407.3448036     t=   146533.7
Qu      37306 E=     -402.5851296212 steps=  481 RMS= 0.85996E-03 Markov E=    -407.3448036     t=   146535.3
Qu      37307 E=     2976.8504854140 steps=  715 RMS= 0.77524E-03 Markov E=    -407.3448036     t=   146538.1
Qu      37308 E=     -398.5782079782 steps=  569 RMS= 0.99887E-03 Markov E=    -407.3448036     t=   146540.3
Qu      37309 E=     -402.5851600560 steps=  441 RMS= 0.69644E-03 Markov E=    -407.3448036     t=   146541.7
Qu      37310 E=     -407.3447978030 steps=  319 RMS= 0.96084E-03 Markov E=    -407.3448036     t=   146542.6
Qu      37311 E=     -400.4171314344 steps=  448 RMS= 0.90207E-03 Markov E=    -407.3447978     t=   146544.1
Qu      37312 E=     -402.5851439580 steps=  434 RMS= 0.91678E-03 Markov E=    -407.3447978     t=   146545.5
Qu      37313 E=     -400.4171292574 steps=  414 RMS= 0.98964E-03 Markov E=    -407.3447978     t=   146546.7
Qu      37314 E=     -387.8061538528 steps=  550 RMS= 0.98043E-03 Markov E=    -407.3447978     t=   146548.7
Qu      37315 E=     -402.5851400847 steps=  696 RMS= 0.97333E-03 Markov E=    -407.3447978     t=   146551.5
Qu      37316 E=     -407.3448057014 steps=  399 RMS= 0.88258E-03 Markov E=    -407.3447978     t=   146552.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37317  did not converge
Qu      37317 E=   557887.2900306085 steps= 5274 RMS= 0.38802E-02 Markov E=    -407.3448057     t=   146582.2
Qu      37318 E=     -391.3772239362 steps=  493 RMS= 0.89149E-03 Markov E=    -407.3448057     t=   146583.8
Qu      37319 E=     -396.7632834247 steps=  449 RMS= 0.85669E-03 Markov E=    -407.3448057     t=   146585.3
Qu      37320 E=     -390.9411741466 steps=  835 RMS= 0.68489E-03 Markov E=    -407.3448057     t=   146588.8
Qu      37321 E=     -407.3448095201 steps=  303 RMS= 0.91847E-03 Markov E=    -407.3448057     t=   146589.6
Qu      37322 E=     -403.0402123281 steps=  457 RMS= 0.89983E-03 Markov E=    -407.3448095     t=   146591.1
Qu      37323 E=     -394.6360362376 steps=  357 RMS= 0.91281E-03 Markov E=    -407.3448095     t=   146592.1
Qu      37324 E=     -407.3448237105 steps=  402 RMS= 0.78633E-03 Markov E=    -407.3448095     t=   146593.4
Qu      37325 E=     -407.3448188759 steps=  327 RMS= 0.86868E-03 Markov E=    -407.3448237     t=   146594.3
Qu      37326 E=     -407.3448871107 steps=  813 RMS= 0.99517E-03 Markov E=    -407.3448189     t=   146597.8
WARNING - Quench   37327  did not converge
Qu      37327 E=  2324477.1187660950 steps=10000 RMS=  42.909     Markov E=    -407.3448871     t=   146654.1
Qu      37328 E=     -396.3123906287 steps=  749 RMS= 0.95556E-03 Markov E=    -407.3448871     t=   146657.2
Qu      37329 E=     -403.0402156139 steps=  577 RMS= 0.98670E-03 Markov E=    -407.3448871     t=   146659.5
Qu      37330 E=     -391.5581437481 steps=  559 RMS= 0.92637E-03 Markov E=    -407.3448871     t=   146661.6
Qu      37331 E=     -399.5969859110 steps=  447 RMS= 0.80341E-03 Markov E=    -407.3448871     t=   146663.0
Qu      37332 E=     -407.3448137069 steps=  357 RMS= 0.92862E-03 Markov E=    -407.3448871     t=   146664.1
Qu      37333 E=     2989.1965614384 steps=  964 RMS= 0.91033E-03 Markov E=    -407.3448137     t=   146668.3
Qu      37334 E=     -407.3752869413 steps=  765 RMS= 0.90141E-03 Markov E=    -407.3448137     t=   146671.5
Qu      37335 E=     -402.5851183222 steps=  443 RMS= 0.97896E-03 Markov E=    -407.3752869     t=   146672.9
Qu      37336 E=     -407.3448175567 steps=  409 RMS= 0.74452E-03 Markov E=    -407.3752869     t=   146674.2
Qu      37337 E=     -402.5859431860 steps=  677 RMS= 0.77384E-03 Markov E=    -407.3448176     t=   146676.9
Qu      37338 E=     -392.9770960438 steps=  471 RMS= 0.83562E-03 Markov E=    -407.3448176     t=   146678.5
Qu      37339 E=     -407.3448278944 steps=  543 RMS= 0.65859E-03 Markov E=    -407.3448176     t=   146680.5
Qu      37340 E=     -402.5851693296 steps=  604 RMS= 0.71080E-03 Markov E=    -407.3448279     t=   146682.9
Qu      37341 E=     -407.3448178726 steps=  483 RMS= 0.92429E-03 Markov E=    -407.3448279     t=   146684.5
Qu      37342 E=     -396.0905372468 steps=  750 RMS= 0.98622E-03 Markov E=    -407.3448179     t=   146687.7
Qu      37343 E=     -402.5851564828 steps=  455 RMS= 0.92283E-03 Markov E=    -407.3448179     t=   146689.2
Qu      37344 E=     -401.9969316938 steps=  891 RMS= 0.82962E-03 Markov E=    -407.3448179     t=   146693.0
Qu      37345 E=     -402.5851678206 steps=  406 RMS= 0.84006E-03 Markov E=    -407.3448179     t=   146694.3
Qu      37346 E=     -402.5982105927 steps=  701 RMS= 0.80650E-03 Markov E=    -407.3448179     t=   146697.2
Qu      37347 E=     -395.0582598273 steps=  495 RMS= 0.83581E-03 Markov E=    -407.3448179     t=   146698.9
Qu      37348 E=     -390.8436531813 steps=  763 RMS= 0.92458E-03 Markov E=    -407.3448179     t=   146702.1
Qu      37349 E=     -389.3289670937 steps=  498 RMS= 0.86381E-03 Markov E=    -407.3448179     t=   146704.0
Qu      37350 E=     -394.7703937223 steps=  557 RMS= 0.85425E-03 Markov E=    -407.3448179     t=   146706.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      37351 E=     -407.3448084812 steps=  310 RMS= 0.99347E-03 Markov E=    -407.3448179     t=   146706.9
Qu      37352 E=     -402.5851618470 steps=  452 RMS= 0.97951E-03 Markov E=    -407.3448085     t=   146708.3
Qu      37353 E=     -402.5850543213 steps=  574 RMS= 0.97523E-03 Markov E=    -402.5851618     t=   146710.5
Qu      37354 E=     -407.3468147419 steps=  374 RMS= 0.92636E-03 Markov E=    -402.5850543     t=   146711.6
Qu      37355 E=     -407.3476884785 steps=  340 RMS= 0.77000E-03 Markov E=    -407.3468147     t=   146712.6
Qu      37356 E=     -402.9639525847 steps=  784 RMS= 0.86277E-03 Markov E=    -407.3476885     t=   146715.9
Qu      37357 E=     -407.3468125898 steps=  326 RMS= 0.99793E-03 Markov E=    -407.3476885     t=   146716.8
Qu      37358 E=     -388.1758585693 steps=  848 RMS= 0.88339E-03 Markov E=    -407.3468126     t=   146720.4
Qu      37359 E=     -390.1702929490 steps=  517 RMS= 0.91731E-03 Markov E=    -407.3468126     t=   146722.2
Qu      37360 E=     -407.3468019866 steps=  346 RMS= 0.84874E-03 Markov E=    -407.3468126     t=   146723.2
Qu      37361 E=     -398.4336017193 steps=  540 RMS= 0.88010E-03 Markov E=    -407.3468020     t=   146725.2
Qu      37362 E=     -385.7239986575 steps=  718 RMS= 0.98839E-03 Markov E=    -407.3468020     t=   146728.1
Qu      37363 E=     -407.3066164614 steps=  375 RMS= 0.99651E-03 Markov E=    -407.3468020     t=   146729.2
Qu      37364 E=     -401.2694756618 steps=  434 RMS= 0.53523E-03 Markov E=    -407.3066165     t=   146730.6
Qu      37365 E=     -407.3066328299 steps=  409 RMS= 0.74681E-03 Markov E=    -407.3066165     t=   146731.9
Qu      37366 E=     -403.0148254221 steps=  490 RMS= 0.82445E-03 Markov E=    -407.3066328     t=   146733.6
Qu      37367 E=   149987.6449832927 steps= 4500 RMS= 0.98404E-03 Markov E=    -407.3066328     t=   146758.4
Qu      37368 E=     -403.0149654197 steps=  640 RMS= 0.85225E-03 Markov E=    -407.3066328     t=   146760.9
Qu      37369 E=     -407.3066154452 steps=  316 RMS= 0.99395E-03 Markov E=    -407.3066328     t=   146761.8
Qu      37370 E=     -392.6991176314 steps=  602 RMS= 0.82189E-03 Markov E=    -407.3066154     t=   146764.1
Qu      37371 E=     -407.3066388835 steps=  370 RMS= 0.72431E-03 Markov E=    -407.3066154     t=   146765.2
Qu      37372 E=     -403.0148609240 steps=  691 RMS= 0.58520E-03 Markov E=    -407.3066389     t=   146767.9
Qu      37373 E=     -403.0153442515 steps=  759 RMS= 0.94774E-03 Markov E=    -407.3066389     t=   146771.0
Qu      37374 E=     -407.3066231588 steps=  496 RMS= 0.90598E-03 Markov E=    -407.3066389     t=   146772.7
Qu      37375 E=     -395.9546645774 steps=  729 RMS= 0.81522E-03 Markov E=    -407.3066232     t=   146775.8
Qu      37376 E=     -403.0148171867 steps=  486 RMS= 0.95840E-03 Markov E=    -407.3066232     t=   146777.4
Qu      37377 E=     -403.0473941546 steps=  706 RMS= 0.76364E-03 Markov E=    -407.3066232     t=   146780.3
Qu      37378 E=     -394.4606230403 steps=  716 RMS= 0.93902E-03 Markov E=    -407.3066232     t=   146783.2
Qu      37379 E=     -403.0148193978 steps=  658 RMS= 0.92815E-03 Markov E=    -407.3066232     t=   146785.8
Qu      37380 E=     -382.0192271269 steps=  471 RMS= 0.93324E-03 Markov E=    -403.0148194     t=   146787.4
Qu      37381 E=     -407.3066372730 steps=  453 RMS= 0.89082E-03 Markov E=    -403.0148194     t=   146789.0
Qu      37382 E=     -406.1612274464 steps=  349 RMS= 0.99210E-03 Markov E=    -407.3066373     t=   146790.0
Qu      37383 E=     -398.9915625872 steps=  669 RMS= 0.99849E-03 Markov E=    -407.3066373     t=   146792.7
Qu      37384 E=     -403.0148132595 steps=  488 RMS= 0.91766E-03 Markov E=    -407.3066373     t=   146794.4
Qu      37385 E=     3276.6785218916 steps=  625 RMS= 0.78711E-03 Markov E=    -407.3066373     t=   146796.9
Qu      37386 E=     -398.1281829029 steps=  604 RMS= 0.99841E-03 Markov E=    -407.3066373     t=   146799.2
Qu      37387 E=     -403.0148193388 steps=  528 RMS= 0.90227E-03 Markov E=    -407.3066373     t=   146801.2
Qu      37388 E=     -377.3005830298 steps=  729 RMS= 0.90340E-03 Markov E=    -407.3066373     t=   146804.1
Qu      37389 E=     -403.0148059365 steps=  911 RMS= 0.86616E-03 Markov E=    -407.3066373     t=   146808.2
Qu      37390 E=     -406.1612435118 steps=  387 RMS= 0.85392E-03 Markov E=    -407.3066373     t=   146809.3
Qu      37391 E=     -398.2556451241 steps=  354 RMS= 0.88732E-03 Markov E=    -406.1612435     t=   146810.4
Qu      37392 E=     -393.2969802066 steps=  472 RMS= 0.92754E-03 Markov E=    -406.1612435     t=   146811.9
Qu      37393 E=     -407.3066392707 steps=  383 RMS= 0.91183E-03 Markov E=    -406.1612435     t=   146813.1
Qu      37394 E=     -403.0148186948 steps=  380 RMS= 0.69176E-03 Markov E=    -407.3066393     t=   146814.2
Qu      37395 E=     2116.1731075595 steps=  462 RMS= 0.76072E-03 Markov E=    -407.3066393     t=   146815.7
Qu      37396 E=     -403.0148132114 steps=  444 RMS= 0.98210E-03 Markov E=    -407.3066393     t=   146817.1
Qu      37397 E=     -384.7182110597 steps=  661 RMS= 0.89935E-03 Markov E=    -407.3066393     t=   146819.7
Qu      37398 E=     -403.0148034311 steps=  494 RMS= 0.78872E-03 Markov E=    -407.3066393     t=   146821.4
Qu      37399 E=     -406.1612589180 steps=  407 RMS= 0.82303E-03 Markov E=    -407.3066393     t=   146822.7
Qu      37400 E=     -402.0163034998 steps=  720 RMS= 0.77469E-03 Markov E=    -406.1612589     t=   146825.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      37401 E=     -403.0147961063 steps=  434 RMS= 0.75517E-03 Markov E=    -406.1612589     t=   146827.1
Qu      37402 E=     -381.2508238818 steps=  728 RMS= 0.73243E-03 Markov E=    -406.1612589     t=   146830.1
Qu      37403 E=     2096.5867926334 steps=  827 RMS= 0.94235E-03 Markov E=    -406.1612589     t=   146833.7
Qu      37404 E=     -401.8089911402 steps=  812 RMS= 0.74055E-03 Markov E=    -406.1612589     t=   146837.0
Qu      37405 E=     -380.9800895576 steps=  836 RMS= 0.81722E-03 Markov E=    -406.1612589     t=   146840.6
Qu      37406 E=     -398.1957349636 steps=  673 RMS= 0.96054E-03 Markov E=    -406.1612589     t=   146843.3
Qu      37407 E=     -406.1612646550 steps=  351 RMS= 0.97837E-03 Markov E=    -406.1612589     t=   146844.3
Qu      37408 E=     -407.3066399316 steps=  456 RMS= 0.93413E-03 Markov E=    -406.1612647     t=   146845.8
Qu      37409 E=     3280.5302740178 steps= 1250 RMS= 0.87291E-03 Markov E=    -407.3066399     t=   146851.6
Qu      37410 E=     -400.3659485509 steps=  558 RMS= 0.94337E-03 Markov E=    -407.3066399     t=   146853.7
Qu      37411 E=     2105.7381969114 steps=  790 RMS= 0.98685E-03 Markov E=    -407.3066399     t=   146856.9
Qu      37412 E=     -385.4577179814 steps=  622 RMS= 0.69336E-03 Markov E=    -407.3066399     t=   146859.3
Qu      37413 E=     -403.0148169176 steps=  454 RMS= 0.95622E-03 Markov E=    -407.3066399     t=   146860.7
Qu      37414 E=     -407.3065743037 steps=  542 RMS= 0.85419E-03 Markov E=    -403.0148169     t=   146862.7
Qu      37415 E=     -403.0148093556 steps=  363 RMS= 0.90971E-03 Markov E=    -407.3065743     t=   146863.8
Qu      37416 E=     -407.3066395790 steps=  506 RMS= 0.85592E-03 Markov E=    -407.3065743     t=   146865.5
Qu      37417 E=     -407.3083573023 steps=  334 RMS= 0.96959E-03 Markov E=    -407.3066396     t=   146866.5
Qu      37418 E=     -407.3069487006 steps=  480 RMS= 0.83061E-03 Markov E=    -407.3083573     t=   146868.1
Qu      37419 E=     3324.5771293486 steps=  749 RMS= 0.93100E-03 Markov E=    -407.3069487     t=   146871.2
Qu      37420 E=     -404.9410045818 steps=  493 RMS= 0.97966E-03 Markov E=    -407.3069487     t=   146872.9
Qu      37421 E=     -397.5735715428 steps=  457 RMS= 0.89027E-03 Markov E=    -404.9410046     t=   146874.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37422  did not converge
Qu      37422 E=  1061143.6652670410 steps= 7115 RMS= 0.20897E-01 Markov E=    -404.9410046     t=   146914.0
Qu      37423 E=     -404.9410114323 steps=  511 RMS= 0.71224E-03 Markov E=    -404.9410046     t=   146915.8
Qu      37424 E=     -389.8942706486 steps=  613 RMS= 0.99867E-03 Markov E=    -404.9410114     t=   146918.2
Qu      37425 E=     -390.8955759125 steps=  785 RMS= 0.90181E-03 Markov E=    -404.9410114     t=   146921.6
Qu      37426 E=     -388.6566445081 steps=  656 RMS= 0.83992E-03 Markov E=    -404.9410114     t=   146924.2
Qu      37427 E=     -388.4829251778 steps=  717 RMS= 0.64844E-03 Markov E=    -404.9410114     t=   146927.2
Qu      37428 E=     -376.8808654719 steps=  651 RMS= 0.96341E-03 Markov E=    -404.9410114     t=   146929.9
Qu      37429 E=     -398.9789348494 steps=  514 RMS= 0.92880E-03 Markov E=    -404.9410114     t=   146931.8
Qu      37430 E=     -392.5691518643 steps=  416 RMS= 0.88696E-03 Markov E=    -404.9410114     t=   146933.1
Qu      37431 E=     -404.9409817703 steps=  345 RMS= 0.88980E-03 Markov E=    -404.9410114     t=   146934.1
Qu      37432 E=     -389.9399088043 steps=  904 RMS= 0.79749E-03 Markov E=    -404.9409818     t=   146938.1
Qu      37433 E=     -397.5778355684 steps=  775 RMS= 0.92601E-03 Markov E=    -404.9409818     t=   146941.3
Qu      37434 E=     -401.2694698408 steps=  497 RMS= 0.87945E-03 Markov E=    -404.9409818     t=   146943.1
Qu      37435 E=     -404.9410017918 steps=  542 RMS= 0.95734E-03 Markov E=    -404.9409818     t=   146945.1
Qu      37436 E=     3277.0829022957 steps=  856 RMS= 0.75173E-03 Markov E=    -404.9410018     t=   146948.8
Qu      37437 E=     -398.9788902232 steps=  666 RMS= 0.95130E-03 Markov E=    -404.9410018     t=   146951.5
Qu      37438 E=     -399.3940973206 steps=  669 RMS= 0.93251E-03 Markov E=    -404.9410018     t=   146954.2
Qu      37439 E=     -387.6949650352 steps=  885 RMS= 0.81820E-03 Markov E=    -404.9410018     t=   146958.1
Qu      37440 E=     -396.1183001058 steps=  628 RMS= 0.98565E-03 Markov E=    -404.9410018     t=   146960.5
Qu      37441 E=     -398.9788880208 steps=  463 RMS= 0.80428E-03 Markov E=    -404.9410018     t=   146962.1
Qu      37442 E=     -398.9789401500 steps=  488 RMS= 0.80786E-03 Markov E=    -404.9410018     t=   146963.7
Qu      37443 E=     -404.9410187548 steps=  487 RMS= 0.98986E-03 Markov E=    -404.9410018     t=   146965.4
Qu      37444 E=     -396.5465327678 steps=  451 RMS= 0.94066E-03 Markov E=    -404.9410188     t=   146966.9
Qu      37445 E=     -404.9410056240 steps=  333 RMS= 0.93679E-03 Markov E=    -404.9410188     t=   146967.8
Qu      37446 E=     -399.0889019359 steps=  680 RMS= 0.69163E-03 Markov E=    -404.9410056     t=   146970.5
Qu      37447 E=     -403.1056288230 steps=  412 RMS= 0.95139E-03 Markov E=    -404.9410056     t=   146971.8
Qu      37448 E=     -398.9789021550 steps=  618 RMS= 0.98412E-03 Markov E=    -404.9410056     t=   146974.2
Qu      37449 E=     -404.9409986041 steps=  398 RMS= 0.92237E-03 Markov E=    -404.9410056     t=   146975.5
Qu      37450 E=     -404.9410121360 steps=  400 RMS= 0.95086E-03 Markov E=    -404.9409986     t=   146976.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      37451 E=     -398.8790345317 steps=  744 RMS= 0.95736E-03 Markov E=    -404.9410121     t=   146979.8
Qu      37452 E=     -391.5481876482 steps=  535 RMS= 0.94686E-03 Markov E=    -404.9410121     t=   146981.7
Qu      37453 E=     -397.5735394249 steps=  412 RMS= 0.97657E-03 Markov E=    -404.9410121     t=   146983.0
Qu      37454 E=     -399.7189865077 steps=  723 RMS= 0.85010E-03 Markov E=    -404.9410121     t=   146986.0
Qu      37455 E=     -386.3040238905 steps=  582 RMS= 0.94608E-03 Markov E=    -404.9410121     t=   146988.2
Qu      37456 E=     -404.9409868654 steps=  402 RMS= 0.88888E-03 Markov E=    -404.9410121     t=   146989.5
Qu      37457 E=     -393.1406710951 steps=  461 RMS= 0.98313E-03 Markov E=    -404.9409869     t=   146991.0
Qu      37458 E=     -403.5637024866 steps=  786 RMS= 0.98987E-03 Markov E=    -404.9409869     t=   146994.3
Qu      37459 E=     -398.9789030670 steps=  423 RMS= 0.95891E-03 Markov E=    -404.9409869     t=   146995.6
Qu      37460 E=     -404.9409972713 steps=  322 RMS= 0.86157E-03 Markov E=    -404.9409869     t=   146996.5
Qu      37461 E=     -396.5927011020 steps=  416 RMS= 0.71231E-03 Markov E=    -404.9409973     t=   146997.8
Qu      37462 E=     -404.9409939500 steps=  330 RMS= 0.90393E-03 Markov E=    -404.9409973     t=   146998.7
Qu      37463 E=     -404.9409974326 steps=  371 RMS= 0.96949E-03 Markov E=    -404.9409939     t=   146999.8
Qu      37464 E=     -391.2367990369 steps=  854 RMS= 0.95156E-03 Markov E=    -404.9409974     t=   147003.5
Qu      37465 E=     -395.0629878868 steps=  789 RMS= 0.90184E-03 Markov E=    -404.9409974     t=   147006.8
Qu      37466 E=     -403.1056584697 steps=  395 RMS= 0.96574E-03 Markov E=    -404.9409974     t=   147008.0
Qu      37467 E=     -404.9409632536 steps=  316 RMS= 0.87414E-03 Markov E=    -404.9409974     t=   147008.8
Qu      37468 E=     -404.9410040271 steps=  409 RMS= 0.96589E-03 Markov E=    -404.9409633     t=   147010.1
Qu      37469 E=     -404.9438876540 steps=  859 RMS= 0.81013E-03 Markov E=    -404.9410040     t=   147013.7
Qu      37470 E=     -390.5850338421 steps=  541 RMS= 0.90348E-03 Markov E=    -404.9438877     t=   147015.7
Qu      37471 E=     -404.9410040042 steps=  507 RMS= 0.90962E-03 Markov E=    -404.9438877     t=   147017.6
Qu      37472 E=     -384.0742445130 steps=  863 RMS= 0.92574E-03 Markov E=    -404.9410040     t=   147021.4
Qu      37473 E=     -399.2692828177 steps=  699 RMS= 0.66899E-03 Markov E=    -404.9410040     t=   147024.2
Qu      37474 E=     -386.3176027251 steps=  918 RMS= 0.78298E-03 Markov E=    -404.9410040     t=   147028.3
Qu      37475 E=     -399.0888135722 steps=  579 RMS= 0.74518E-03 Markov E=    -404.9410040     t=   147030.5
Qu      37476 E=     -393.8737137841 steps=  423 RMS= 0.99743E-03 Markov E=    -404.9410040     t=   147031.8
Qu      37477 E=     -397.5732743264 steps=  677 RMS= 0.96791E-03 Markov E=    -404.9410040     t=   147034.5
Qu      37478 E=     -398.9789067949 steps=  421 RMS= 0.89288E-03 Markov E=    -404.9410040     t=   147035.9
Qu      37479 E=     -388.9595833404 steps=  739 RMS= 0.94985E-03 Markov E=    -404.9410040     t=   147039.0
Qu      37480 E=     -397.5735902165 steps=  508 RMS= 0.85661E-03 Markov E=    -404.9410040     t=   147040.8
Qu      37481 E=     -403.0148065310 steps=  376 RMS= 0.95615E-03 Markov E=    -404.9410040     t=   147041.9
Qu      37482 E=     -385.6935642195 steps=  668 RMS= 0.91891E-03 Markov E=    -404.9410040     t=   147044.6
Qu      37483 E=     -403.0147846589 steps=  481 RMS= 0.97280E-03 Markov E=    -404.9410040     t=   147046.2
Qu      37484 E=     -391.7743781156 steps=  719 RMS= 0.81853E-03 Markov E=    -404.9410040     t=   147049.1
Qu      37485 E=     -398.9788893991 steps=  359 RMS= 0.95572E-03 Markov E=    -404.9410040     t=   147050.1
Qu      37486 E=     -398.9788921889 steps=  632 RMS= 0.91635E-03 Markov E=    -404.9410040     t=   147052.6
Qu      37487 E=     -398.9789027559 steps=  422 RMS= 0.77384E-03 Markov E=    -404.9410040     t=   147053.9
Qu      37488 E=     3273.2649022622 steps=  650 RMS= 0.94290E-03 Markov E=    -404.9410040     t=   147056.4
Qu      37489 E=     -387.3894856710 steps=  919 RMS= 0.82260E-03 Markov E=    -404.9410040     t=   147060.4
Qu      37490 E=     -389.2407279957 steps=  630 RMS= 0.79039E-03 Markov E=    -404.9410040     t=   147062.9
Qu      37491 E=     -393.7829756760 steps=  570 RMS= 0.90309E-03 Markov E=    -404.9410040     t=   147065.0
Qu      37492 E=     -404.9410077509 steps=  461 RMS= 0.76511E-03 Markov E=    -404.9410040     t=   147066.5
Qu      37493 E=     -396.9415115647 steps=  599 RMS= 0.87729E-03 Markov E=    -404.9410078     t=   147068.8
Qu      37494 E=     -404.9409636492 steps=  326 RMS= 0.95135E-03 Markov E=    -404.9410078     t=   147069.7
Qu      37495 E=     -397.5754442591 steps=  652 RMS= 0.89630E-03 Markov E=    -404.9409636     t=   147072.2
Qu      37496 E=     -385.7586116991 steps=  676 RMS= 0.91761E-03 Markov E=    -404.9409636     t=   147074.8
Qu      37497 E=     -404.9409983013 steps=  366 RMS= 0.86821E-03 Markov E=    -404.9409636     t=   147075.9
Qu      37498 E=     -392.5133678479 steps=  636 RMS= 0.70060E-03 Markov E=    -404.9409983     t=   147078.4
Qu      37499 E=     -399.1054523657 steps=  694 RMS= 0.90534E-03 Markov E=    -404.9409983     t=   147081.2
Qu      37500 E=     3284.6763663858 steps=  806 RMS= 0.93094E-03 Markov E=    -404.9409983     t=   147084.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      37501 E=     -402.3731700001 steps=  414 RMS= 0.91316E-03 Markov E=    -404.9409983     t=   147085.8
Qu      37502 E=     -404.9409711515 steps=  333 RMS= 0.73010E-03 Markov E=    -404.9409983     t=   147086.8
Qu      37503 E=     -396.9415132967 steps=  528 RMS= 0.83927E-03 Markov E=    -404.9409712     t=   147088.7
Qu      37504 E=     -396.9414991256 steps=  447 RMS= 0.91028E-03 Markov E=    -404.9409712     t=   147090.1
Qu      37505 E=     -404.9410012741 steps=  367 RMS= 0.90233E-03 Markov E=    -404.9409712     t=   147091.2
Qu      37506 E=     -398.9789226031 steps=  664 RMS= 0.80024E-03 Markov E=    -404.9410013     t=   147093.8
Qu      37507 E=     -407.3066139459 steps=  355 RMS= 0.88823E-03 Markov E=    -404.9410013     t=   147094.9
Qu      37508 E=     -407.3065982894 steps=  305 RMS= 0.91583E-03 Markov E=    -407.3066139     t=   147095.7
Qu      37509 E=     -407.3066260254 steps=  368 RMS= 0.87821E-03 Markov E=    -407.3065983     t=   147096.8
Qu      37510 E=     -398.7321194800 steps=  796 RMS= 0.98543E-03 Markov E=    -407.3066260     t=   147100.2
Qu      37511 E=     -403.0194687739 steps=  665 RMS= 0.83065E-03 Markov E=    -407.3066260     t=   147102.7
Qu      37512 E=     -403.2250942876 steps=  964 RMS= 0.86420E-03 Markov E=    -407.3066260     t=   147107.0
Qu      37513 E=     -406.1612663480 steps=  393 RMS= 0.89550E-03 Markov E=    -407.3066260     t=   147108.2
Qu      37514 E=     -403.0148210671 steps=  539 RMS= 0.81358E-03 Markov E=    -407.3066260     t=   147110.2
Qu      37515 E=     -403.0148215646 steps=  489 RMS= 0.72265E-03 Markov E=    -407.3066260     t=   147111.9
Qu      37516 E=     -379.6696166627 steps=  529 RMS= 0.92188E-03 Markov E=    -407.3066260     t=   147113.8
Qu      37517 E=     -403.0148171828 steps=  438 RMS= 0.95486E-03 Markov E=    -407.3066260     t=   147115.3
Qu      37518 E=     -407.3066337441 steps=  498 RMS= 0.95267E-03 Markov E=    -403.0148172     t=   147117.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37519  did not converge
Qu      37519 E=   557873.7767715394 steps= 5337 RMS= 0.21407E-01 Markov E=    -407.3066337     t=   147147.1
Qu      37520 E=     -403.0148239382 steps=  403 RMS= 0.85542E-03 Markov E=    -407.3066337     t=   147148.3
Qu      37521 E=     -405.1683560202 steps=  387 RMS= 0.93905E-03 Markov E=    -407.3066337     t=   147149.5
Qu      37522 E=     -400.3658955400 steps=  797 RMS= 0.89926E-03 Markov E=    -407.3066337     t=   147153.0
Qu      37523 E=     -387.3281753443 steps=  627 RMS= 0.90513E-03 Markov E=    -407.3066337     t=   147155.6
Qu      37524 E=     -404.9410029138 steps=  351 RMS= 0.81299E-03 Markov E=    -407.3066337     t=   147156.6
Qu      37525 E=     -402.6484913870 steps=  773 RMS= 0.66486E-03 Markov E=    -407.3066337     t=   147159.9
Qu      37526 E=     -407.3066085336 steps=  340 RMS= 0.94386E-03 Markov E=    -407.3066337     t=   147160.9
Qu      37527 E=     -403.0149497634 steps=  501 RMS= 0.98833E-03 Markov E=    -407.3066085     t=   147162.6
Qu      37528 E=     -407.3065707227 steps=  331 RMS= 0.91264E-03 Markov E=    -407.3066085     t=   147163.6
Qu      37529 E=     -394.4339538682 steps=  942 RMS= 0.82999E-03 Markov E=    -407.3065707     t=   147167.8
Qu      37530 E=     -378.1313252870 steps=  583 RMS= 0.94387E-03 Markov E=    -407.3065707     t=   147170.0
Qu      37531 E=     -403.0148154737 steps=  436 RMS= 0.82864E-03 Markov E=    -407.3065707     t=   147171.4
Qu      37532 E=     -405.1683695565 steps=  381 RMS= 0.74244E-03 Markov E=    -407.3065707     t=   147172.6
Qu      37533 E=     -407.3066189947 steps=  321 RMS= 0.90970E-03 Markov E=    -407.3065707     t=   147173.5
Qu      37534 E=     -403.0148103088 steps=  459 RMS= 0.99379E-03 Markov E=    -407.3066190     t=   147175.0
Qu      37535 E=     -406.1612808251 steps=  431 RMS= 0.73818E-03 Markov E=    -407.3066190     t=   147176.4
Qu      37536 E=     -402.2466430067 steps=  881 RMS= 0.88665E-03 Markov E=    -406.1612808     t=   147180.0
Qu      37537 E=     -407.3066175405 steps=  342 RMS= 0.83756E-03 Markov E=    -406.1612808     t=   147181.0
Qu      37538 E=     -407.3066231920 steps=  359 RMS= 0.87670E-03 Markov E=    -407.3066175     t=   147182.0
Qu      37539 E=     -406.1772608313 steps=  662 RMS= 0.92963E-03 Markov E=    -407.3066232     t=   147184.7
Qu      37540 E=     -393.5692311016 steps=  654 RMS= 0.92075E-03 Markov E=    -407.3066232     t=   147187.2
Qu      37541 E=     -392.9868263640 steps=  809 RMS= 0.92091E-03 Markov E=    -407.3066232     t=   147190.6
Qu      37542 E=     -374.9031972110 steps=  847 RMS= 0.83086E-03 Markov E=    -407.3066232     t=   147194.2
Qu      37543 E=     -407.3002064596 steps=  377 RMS= 0.95960E-03 Markov E=    -407.3066232     t=   147195.3
Qu      37544 E=     -407.3001971382 steps=  320 RMS= 0.80598E-03 Markov E=    -407.3002065     t=   147196.2
Qu      37545 E=     -402.6480935717 steps=  477 RMS= 0.99526E-03 Markov E=    -407.3001971     t=   147198.0
Qu      37546 E=     -394.5371366439 steps=  400 RMS= 0.88878E-03 Markov E=    -407.3001971     t=   147199.2
Qu      37547 E=     -402.6481135299 steps=  687 RMS= 0.86574E-03 Markov E=    -407.3001971     t=   147201.9
Qu      37548 E=     -402.6481271909 steps=  512 RMS= 0.88165E-03 Markov E=    -407.3001971     t=   147203.7
Qu      37549 E=     -407.3001933598 steps=  376 RMS= 0.88051E-03 Markov E=    -407.3001971     t=   147204.8
Qu      37550 E=     -388.5087469242 steps=  542 RMS= 0.87653E-03 Markov E=    -407.3001934     t=   147206.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      37551 E=     -380.2559667988 steps=  648 RMS= 0.74938E-03 Markov E=    -407.3001934     t=   147209.3
Qu      37552 E=     -390.0787110882 steps=  571 RMS= 0.88750E-03 Markov E=    -407.3001934     t=   147211.4
Qu      37553 E=     -402.5955606846 steps=  660 RMS= 0.97599E-03 Markov E=    -407.3001934     t=   147214.1
Qu      37554 E=     -392.7918082537 steps=  684 RMS= 0.94093E-03 Markov E=    -407.3001934     t=   147216.8
Qu      37555 E=     -394.7606838826 steps=  509 RMS= 0.98831E-03 Markov E=    -407.3001934     t=   147218.7
Qu      37556 E=     -407.3002057800 steps=  358 RMS= 0.79681E-03 Markov E=    -407.3001934     t=   147219.7
Qu      37557 E=     -407.3002083286 steps=  353 RMS= 0.93912E-03 Markov E=    -407.3002058     t=   147220.7
Qu      37558 E=     -388.0283670568 steps=  743 RMS= 0.96185E-03 Markov E=    -407.3002083     t=   147223.7
Qu      37559 E=     -389.4649811451 steps=  430 RMS= 0.97801E-03 Markov E=    -407.3002083     t=   147225.1
Qu      37560 E=     -394.5371353038 steps=  444 RMS= 0.90593E-03 Markov E=    -407.3002083     t=   147226.5
Qu      37561 E=     -395.5827775052 steps=  461 RMS= 0.90293E-03 Markov E=    -407.3002083     t=   147228.0
Qu      37562 E=     -401.3022173098 steps=  404 RMS= 0.97120E-03 Markov E=    -407.3002083     t=   147229.3
Qu      37563 E=     -407.2935944256 steps=  545 RMS= 0.78792E-03 Markov E=    -407.3002083     t=   147231.3
Qu      37564 E=     -402.6481147093 steps=  416 RMS= 0.88311E-03 Markov E=    -407.2935944     t=   147232.6
Qu      37565 E=     -389.5024903849 steps=  916 RMS= 0.62985E-03 Markov E=    -407.2935944     t=   147236.7
Qu      37566 E=     -397.0105361400 steps=  645 RMS= 0.82986E-03 Markov E=    -407.2935944     t=   147239.2
Qu      37567 E=     -391.7259252152 steps=  562 RMS= 0.85275E-03 Markov E=    -407.2935944     t=   147241.3
Qu      37568 E=     -380.7213884562 steps=  908 RMS= 0.97770E-03 Markov E=    -407.2935944     t=   147245.3
Qu      37569 E=     -393.3981427223 steps=  414 RMS= 0.97530E-03 Markov E=    -407.2935944     t=   147246.6
Qu      37570 E=     -378.6126971857 steps=  839 RMS= 0.93069E-03 Markov E=    -407.2935944     t=   147250.1
Qu      37571 E=     -402.6481025818 steps=  636 RMS= 0.93557E-03 Markov E=    -407.2935944     t=   147252.6
Qu      37572 E=     -389.7699938564 steps=  437 RMS= 0.83469E-03 Markov E=    -407.2935944     t=   147254.0
Qu      37573 E=     3284.2068581867 steps= 1118 RMS= 0.81721E-03 Markov E=    -407.2935944     t=   147258.9
Qu      37574 E=     -396.6424878577 steps=  507 RMS= 0.86607E-03 Markov E=    -407.2935944     t=   147260.7
Qu      37575 E=     -407.3001993706 steps=  461 RMS= 0.98941E-03 Markov E=    -407.2935944     t=   147262.2
Qu      37576 E=     -402.6481173700 steps=  576 RMS= 0.76939E-03 Markov E=    -407.3001994     t=   147264.3
Qu      37577 E=     -387.3505104795 steps=  859 RMS= 0.87611E-03 Markov E=    -407.3001994     t=   147268.0
Qu      37578 E=     -397.5011365623 steps=  847 RMS= 0.85399E-03 Markov E=    -407.3001994     t=   147271.4
WARNING - Quench   37579  did not converge
Qu      37579 E=  1466573.8676737590 steps=10000 RMS= 0.78060     Markov E=    -407.3001994     t=   147326.1
Qu      37580 E=     -397.5053201077 steps=  523 RMS= 0.66407E-03 Markov E=    -407.3001994     t=   147328.1
Qu      37581 E=     -402.6529187254 steps=  743 RMS= 0.98242E-03 Markov E=    -407.3001994     t=   147331.1
Qu      37582 E=     -393.7188913269 steps=  482 RMS= 0.95609E-03 Markov E=    -407.3001994     t=   147332.9
Qu      37583 E=     -407.3001842003 steps=  383 RMS= 0.93367E-03 Markov E=    -407.3001994     t=   147334.0
Qu      37584 E=     -390.5425786740 steps=  644 RMS= 0.84071E-03 Markov E=    -407.3001842     t=   147336.6
Qu      37585 E=     -402.6484652800 steps=  565 RMS= 0.97908E-03 Markov E=    -407.3001842     t=   147338.8
Qu      37586 E=     -402.6481065679 steps=  416 RMS= 0.99025E-03 Markov E=    -407.3001842     t=   147340.1
Qu      37587 E=     -402.6480770574 steps=  389 RMS= 0.95563E-03 Markov E=    -407.3001842     t=   147341.3
Qu      37588 E=     -402.6480680597 steps=  500 RMS= 0.88791E-03 Markov E=    -407.3001842     t=   147343.0
Qu      37589 E=     3290.3272941454 steps=  871 RMS= 0.62369E-03 Markov E=    -407.3001842     t=   147346.9
Qu      37590 E=     -404.9994829469 steps=  339 RMS= 0.89263E-03 Markov E=    -407.3001842     t=   147347.8
Qu      37591 E=     -407.3002027505 steps=  396 RMS= 0.82799E-03 Markov E=    -407.3001842     t=   147349.1
Qu      37592 E=     2105.3650708915 steps=  608 RMS= 0.90876E-03 Markov E=    -407.3002028     t=   147351.4
Qu      37593 E=     -407.3002033524 steps=  428 RMS= 0.99615E-03 Markov E=    -407.3002028     t=   147352.8
Qu      37594 E=     -392.7918605523 steps=  485 RMS= 0.81914E-03 Markov E=    -407.3002034     t=   147354.5
Qu      37595 E=     -395.8221267585 steps=  458 RMS= 0.96393E-03 Markov E=    -407.3002034     t=   147356.0
Qu      37596 E=     -407.3002071940 steps=  492 RMS= 0.72891E-03 Markov E=    -407.3002034     t=   147357.7
Qu      37597 E=     -389.7700068219 steps=  521 RMS= 0.82566E-03 Markov E=    -407.3002072     t=   147359.6
Qu      37598 E=     -404.9995153553 steps=  388 RMS= 0.72530E-03 Markov E=    -407.3002072     t=   147360.8
Qu      37599 E=     -402.6481252436 steps=  591 RMS= 0.76520E-03 Markov E=    -404.9995154     t=   147363.1
Qu      37600 E=     -402.6480869018 steps=  384 RMS= 0.95538E-03 Markov E=    -402.6481252     t=   147364.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      37601 E=     -389.1422300913 steps=  540 RMS= 0.96176E-03 Markov E=    -402.6480869     t=   147366.2
Qu      37602 E=     -402.6481023332 steps=  447 RMS= 0.99304E-03 Markov E=    -402.6480869     t=   147367.7
Qu      37603 E=     2106.1557736966 steps= 1091 RMS= 0.86902E-03 Markov E=    -402.6481023     t=   147372.6
Qu      37604 E=     -402.6481202202 steps=  528 RMS= 0.97680E-03 Markov E=    -402.6481023     t=   147374.5
Qu      37605 E=     -402.6481208516 steps=  810 RMS= 0.94460E-03 Markov E=    -402.6481202     t=   147378.0
Qu      37606 E=     -402.6480929343 steps=  381 RMS= 0.97132E-03 Markov E=    -402.6481209     t=   147379.1
Qu      37607 E=     -396.2324436303 steps=  415 RMS= 0.88673E-03 Markov E=    -402.6480929     t=   147380.4
Qu      37608 E=     -407.3002081830 steps=  471 RMS= 0.85191E-03 Markov E=    -402.6480929     t=   147382.1
Qu      37609 E=     -390.7442957179 steps=  839 RMS= 0.93266E-03 Markov E=    -407.3002082     t=   147385.7
Qu      37610 E=     -394.5897569656 steps=  605 RMS= 0.91808E-03 Markov E=    -407.3002082     t=   147388.1
Qu      37611 E=     -402.6481051049 steps=  461 RMS= 0.85027E-03 Markov E=    -407.3002082     t=   147389.6
Qu      37612 E=     2100.2139900376 steps=  678 RMS= 0.85400E-03 Markov E=    -407.3002082     t=   147392.4
Qu      37613 E=     -396.8373673612 steps=  501 RMS= 0.92927E-03 Markov E=    -407.3002082     t=   147394.1
Qu      37614 E=     -407.3287772370 steps=  734 RMS= 0.87769E-03 Markov E=    -407.3002082     t=   147397.1
Qu      37615 E=     -407.3001928348 steps=  448 RMS= 0.72675E-03 Markov E=    -407.3287772     t=   147398.6
Qu      37616 E=     -382.8909722644 steps=  697 RMS= 0.86600E-03 Markov E=    -407.3001928     t=   147401.4
Qu      37617 E=     -402.6481131650 steps=  521 RMS= 0.99726E-03 Markov E=    -407.3001928     t=   147403.2
WARNING - Quench   37618  did not converge
Qu      37618 E=  2324468.5888138700 steps=10000 RMS=  2.5086     Markov E=    -407.3001928     t=   147460.7
Qu      37619 E=     -402.6481170362 steps=  641 RMS= 0.85201E-03 Markov E=    -407.3001928     t=   147463.3
Qu      37620 E=     -400.4863033568 steps=  782 RMS= 0.84450E-03 Markov E=    -402.6481170     t=   147466.5
Qu      37621 E=     -403.0148164110 steps=  504 RMS= 0.97987E-03 Markov E=    -402.6481170     t=   147468.4
Qu      37622 E=     -403.0148059289 steps=  418 RMS= 0.93913E-03 Markov E=    -403.0148164     t=   147469.7
Qu      37623 E=     -407.3066359648 steps=  354 RMS= 0.87183E-03 Markov E=    -403.0148059     t=   147470.7
Qu      37624 E=     -407.3066290080 steps=  440 RMS= 0.84714E-03 Markov E=    -407.3066360     t=   147472.2
Qu      37625 E=     -403.0148172633 steps=  510 RMS= 0.82551E-03 Markov E=    -407.3066290     t=   147474.0
Qu      37626 E=     -403.0148305073 steps=  657 RMS= 0.71661E-03 Markov E=    -407.3066290     t=   147476.7
Qu      37627 E=     -407.3066166304 steps=  300 RMS= 0.93505E-03 Markov E=    -407.3066290     t=   147477.5
Qu      37628 E=     -382.6060840701 steps=  607 RMS= 0.75420E-03 Markov E=    -407.3066166     t=   147479.9
Qu      37629 E=     -403.0148189843 steps=  527 RMS= 0.87130E-03 Markov E=    -407.3066166     t=   147481.8
Qu      37630 E=     -407.3066097247 steps=  285 RMS= 0.98473E-03 Markov E=    -407.3066166     t=   147482.5
Qu      37631 E=     -403.0147976672 steps=  439 RMS= 0.88307E-03 Markov E=    -407.3066097     t=   147483.9
Qu      37632 E=     -391.0335412346 steps=  779 RMS= 0.71786E-03 Markov E=    -407.3066097     t=   147487.2
Qu      37633 E=     -403.0148020727 steps=  609 RMS= 0.96619E-03 Markov E=    -407.3066097     t=   147489.5
Qu      37634 E=     -397.5735563725 steps=  496 RMS= 0.82942E-03 Markov E=    -407.3066097     t=   147491.2
Qu      37635 E=     -398.5055206435 steps=  574 RMS= 0.82065E-03 Markov E=    -407.3066097     t=   147493.3
Qu      37636 E=     -407.3066338513 steps=  407 RMS= 0.76753E-03 Markov E=    -407.3066097     t=   147494.6
Qu      37637 E=     -388.0904865220 steps=  644 RMS= 0.97494E-03 Markov E=    -407.3066339     t=   147497.0
Qu      37638 E=     -403.0148041803 steps=  441 RMS= 0.88219E-03 Markov E=    -407.3066339     t=   147498.5
Qu      37639 E=     -393.7378661239 steps=  668 RMS= 0.95821E-03 Markov E=    -407.3066339     t=   147501.1
Qu      37640 E=     -407.3066264270 steps=  370 RMS= 0.98404E-03 Markov E=    -407.3066339     t=   147502.2
Qu      37641 E=     -407.3066023763 steps=  349 RMS= 0.74664E-03 Markov E=    -407.3066264     t=   147503.2
Qu      37642 E=     -403.0147987283 steps=  561 RMS= 0.99211E-03 Markov E=    -407.3066024     t=   147505.2
Qu      37643 E=     -387.5860211196 steps=  561 RMS= 0.86940E-03 Markov E=    -407.3066024     t=   147507.2
Qu      37644 E=     -407.3066228992 steps=  396 RMS= 0.99025E-03 Markov E=    -407.3066024     t=   147508.4
Qu      37645 E=     -396.7962362710 steps=  623 RMS= 0.80356E-03 Markov E=    -407.3066229     t=   147510.8
Qu      37646 E=     -386.1232091031 steps=  707 RMS= 0.68010E-03 Markov E=    -407.3066229     t=   147513.7
Qu      37647 E=     -397.6712413678 steps=  739 RMS= 0.87435E-03 Markov E=    -407.3066229     t=   147516.7
Qu      37648 E=     -403.0148263597 steps=  549 RMS= 0.60851E-03 Markov E=    -407.3066229     t=   147518.7
Qu      37649 E=     -388.0188135080 steps=  733 RMS= 0.88735E-03 Markov E=    -407.3066229     t=   147521.7
Qu      37650 E=     -403.0147848286 steps=  586 RMS= 0.96285E-03 Markov E=    -407.3066229     t=   147523.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      37651 E=     -392.9313759531 steps=  318 RMS= 0.85063E-03 Markov E=    -407.3066229     t=   147524.8
Qu      37652 E=     -403.0148475016 steps=  709 RMS= 0.90272E-03 Markov E=    -407.3066229     t=   147527.7
Qu      37653 E=     -396.3439113796 steps=  468 RMS= 0.85737E-03 Markov E=    -407.3066229     t=   147529.2
Qu      37654 E=     -403.0147723980 steps=  790 RMS= 0.70565E-03 Markov E=    -407.3066229     t=   147532.6
Qu      37655 E=     -404.1208172221 steps=  708 RMS= 0.81525E-03 Markov E=    -403.0147724     t=   147535.6
Qu      37656 E=     -391.8899268780 steps=  467 RMS= 0.92008E-03 Markov E=    -404.1208172     t=   147537.2
Qu      37657 E=     2091.6590098923 steps=  883 RMS= 0.87664E-03 Markov E=    -404.1208172     t=   147541.2
Qu      37658 E=     -391.8899398664 steps=  540 RMS= 0.75775E-03 Markov E=    -404.1208172     t=   147543.2
Qu      37659 E=     -399.1996719529 steps=  718 RMS= 0.94896E-03 Markov E=    -404.1208172     t=   147546.2
Qu      37660 E=     -399.1995548560 steps=  585 RMS= 0.98595E-03 Markov E=    -404.1208172     t=   147548.4
Qu      37661 E=     -397.9765324924 steps=  959 RMS= 0.91400E-03 Markov E=    -404.1208172     t=   147552.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37662  did not converge
Qu      37662 E=   557881.0850862020 steps= 4500 RMS= 0.97378E-02 Markov E=    -404.1208172     t=   147578.6
Qu      37663 E=     -399.0550342375 steps=  825 RMS= 0.99918E-03 Markov E=    -404.1208172     t=   147582.1
Qu      37664 E=     -404.1208129917 steps=  325 RMS= 0.89556E-03 Markov E=    -404.1208172     t=   147583.0
Qu      37665 E=     -404.1208206180 steps=  353 RMS= 0.99996E-03 Markov E=    -404.1208130     t=   147584.0
Qu      37666 E=     -399.1996502368 steps=  915 RMS= 0.86031E-03 Markov E=    -404.1208206     t=   147588.0
Qu      37667 E=     -393.3602447704 steps=  494 RMS= 0.99952E-03 Markov E=    -404.1208206     t=   147589.7
Qu      37668 E=     -399.1996000815 steps=  477 RMS= 0.97047E-03 Markov E=    -404.1208206     t=   147591.3
Qu      37669 E=     -399.2005828525 steps=  722 RMS= 0.86520E-03 Markov E=    -399.1996001     t=   147594.4
Qu      37670 E=     -399.1996474341 steps=  394 RMS= 0.98504E-03 Markov E=    -399.2005829     t=   147595.6
Qu      37671 E=     -399.1996413636 steps=  405 RMS= 0.86680E-03 Markov E=    -399.1996474     t=   147596.9
Qu      37672 E=     -399.8092153077 steps=  810 RMS= 0.59494E-03 Markov E=    -399.1996414     t=   147600.4
Qu      37673 E=     -399.8092206661 steps=  484 RMS= 0.92726E-03 Markov E=    -399.8092153     t=   147602.1
Qu      37674 E=     -399.8092474136 steps=  633 RMS= 0.97786E-03 Markov E=    -399.8092207     t=   147604.7
Qu      37675 E=     -399.8397263456 steps=  660 RMS= 0.65002E-03 Markov E=    -399.8092474     t=   147607.4
Qu      37676 E=     -389.4975090132 steps=  681 RMS= 0.95805E-03 Markov E=    -399.8397263     t=   147610.3
Qu      37677 E=   148585.2395198332 steps= 3914 RMS= 0.97253E-03 Markov E=    -399.8397263     t=   147631.3
Qu      37678 E=     -389.0880797034 steps=  564 RMS= 0.89515E-03 Markov E=    -399.8397263     t=   147633.4
Qu      37679 E=     -398.3433538564 steps=  442 RMS= 0.96112E-03 Markov E=    -399.8397263     t=   147634.9
Qu      37680 E=     -390.8937212599 steps=  565 RMS= 0.95212E-03 Markov E=    -398.3433539     t=   147637.0
Qu      37681 E=     -394.3036457921 steps=  772 RMS= 0.75634E-03 Markov E=    -398.3433539     t=   147640.1
Qu      37682 E=     -398.3433185443 steps=  385 RMS= 0.85220E-03 Markov E=    -398.3433539     t=   147641.2
Qu      37683 E=     2976.2411747268 steps=  846 RMS= 0.92807E-03 Markov E=    -398.3433185     t=   147645.0
Qu      37684 E=     -398.3433205512 steps=  386 RMS= 0.99529E-03 Markov E=    -398.3433185     t=   147646.2
Qu      37685 E=     2094.1558278106 steps=  656 RMS= 0.51252E-03 Markov E=    -398.3433206     t=   147648.9
Qu      37686 E=     -398.3433063232 steps=  546 RMS= 0.94388E-03 Markov E=    -398.3433206     t=   147650.9
Qu      37687 E=     -398.1396519526 steps=  794 RMS= 0.72676E-03 Markov E=    -398.3433063     t=   147654.3
Qu      37688 E=     -394.1069925869 steps=  530 RMS= 0.98456E-03 Markov E=    -398.1396520     t=   147656.2
Qu      37689 E=     -394.1069095533 steps=  402 RMS= 0.99913E-03 Markov E=    -398.1396520     t=   147657.5
Qu      37690 E=     -400.7211760519 steps=  505 RMS= 0.92410E-03 Markov E=    -398.1396520     t=   147659.3
Qu      37691 E=     -400.2209839236 steps=  733 RMS= 0.87359E-03 Markov E=    -400.7211761     t=   147662.4
Qu      37692 E=     -400.7211563347 steps=  472 RMS= 0.75320E-03 Markov E=    -400.7211761     t=   147664.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37693  did not converge
Qu      37693 E=   403235.2906534319 steps= 9227 RMS= 0.11691E-02 Markov E=    -400.7211563     t=   147716.1
Qu      37694 E=     -400.7211688533 steps=  617 RMS= 0.86689E-03 Markov E=    -400.7211563     t=   147718.5
Qu      37695 E=     -394.5452563907 steps=  698 RMS= 0.95004E-03 Markov E=    -400.7211689     t=   147721.4
Qu      37696 E=     -400.7324898130 steps=  810 RMS= 0.99516E-03 Markov E=    -400.7211689     t=   147724.8
Qu      37697 E=     -387.0213618492 steps=  553 RMS= 0.97357E-03 Markov E=    -400.7324898     t=   147726.8
Qu      37698 E=     -398.3433406722 steps=  471 RMS= 0.86106E-03 Markov E=    -400.7324898     t=   147728.4
Qu      37699 E=     -400.7212126237 steps=  564 RMS= 0.97311E-03 Markov E=    -400.7324898     t=   147730.5
Qu      37700 E=     -394.1870723160 steps=  558 RMS= 0.90959E-03 Markov E=    -400.7212126     t=   147732.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      37701 E=     -400.7230875390 steps=  463 RMS= 0.92561E-03 Markov E=    -400.7212126     t=   147734.3
Qu      37702 E=     -400.7211397539 steps=  485 RMS= 0.94112E-03 Markov E=    -400.7230875     t=   147736.0
Qu      37703 E=     -394.9781464731 steps=  417 RMS= 0.80846E-03 Markov E=    -400.7211398     t=   147737.2
Qu      37704 E=     -400.7211776675 steps=  579 RMS= 0.87408E-03 Markov E=    -400.7211398     t=   147739.6
Qu      37705 E=     -400.7211566737 steps=  641 RMS= 0.74191E-03 Markov E=    -400.7211777     t=   147742.1
Qu      37706 E=     -397.5661235871 steps=  543 RMS= 0.76673E-03 Markov E=    -400.7211567     t=   147744.1
Qu      37707 E=     -384.1755327652 steps=  733 RMS= 0.77415E-03 Markov E=    -400.7211567     t=   147747.0
Qu      37708 E=     -400.7211655760 steps=  576 RMS= 0.96910E-03 Markov E=    -400.7211567     t=   147749.2
Qu      37709 E=     -388.3062112670 steps=  507 RMS= 0.80959E-03 Markov E=    -400.7211656     t=   147751.0
Qu      37710 E=     -394.8366059840 steps=  732 RMS= 0.83813E-03 Markov E=    -400.7211656     t=   147753.9
Qu      37711 E=     -395.0905352362 steps=  667 RMS= 0.79409E-03 Markov E=    -400.7211656     t=   147756.5
Qu      37712 E=     -395.0905441577 steps=  500 RMS= 0.76771E-03 Markov E=    -400.7211656     t=   147758.2
Qu      37713 E=     -398.3433514498 steps=  498 RMS= 0.86179E-03 Markov E=    -400.7211656     t=   147759.9
Qu      37714 E=     -398.1144725916 steps=  656 RMS= 0.85190E-03 Markov E=    -398.3433514     t=   147762.5
Qu      37715 E=     -400.7211716773 steps=  504 RMS= 0.90204E-03 Markov E=    -398.1144726     t=   147764.3
Qu      37716 E=     -399.8396531172 steps=  366 RMS= 0.99966E-03 Markov E=    -400.7211717     t=   147765.4
Qu      37717 E=     -400.7211558410 steps=  481 RMS= 0.94931E-03 Markov E=    -399.8396531     t=   147767.0
Qu      37718 E=     -399.8396829833 steps=  519 RMS= 0.92724E-03 Markov E=    -400.7211558     t=   147768.8
Qu      37719 E=     -395.4876771036 steps=  576 RMS= 0.95549E-03 Markov E=    -400.7211558     t=   147771.0
Qu      37720 E=     -386.2294841977 steps=  756 RMS= 0.90400E-03 Markov E=    -400.7211558     t=   147774.2
Qu      37721 E=     -400.7211147874 steps=  386 RMS= 0.89634E-03 Markov E=    -400.7211558     t=   147775.3
Qu      37722 E=     3273.1031938275 steps=  745 RMS= 0.98127E-03 Markov E=    -400.7211148     t=   147778.5
Qu      37723 E=     -400.6636448300 steps=  989 RMS= 0.95626E-03 Markov E=    -400.7211148     t=   147782.8
Qu      37724 E=     -399.8431132754 steps=  595 RMS= 0.88789E-03 Markov E=    -400.6636448     t=   147785.1
Qu      37725 E=     -395.9266380366 steps=  434 RMS= 0.99318E-03 Markov E=    -399.8431133     t=   147786.5
Qu      37726 E=     -396.6173751906 steps=  510 RMS= 0.93150E-03 Markov E=    -399.8431133     t=   147788.3
Qu      37727 E=     -399.8397125632 steps=  529 RMS= 0.95566E-03 Markov E=    -399.8431133     t=   147790.2
Qu      37728 E=     -397.3761825857 steps=  483 RMS= 0.68978E-03 Markov E=    -399.8397126     t=   147791.9
Qu      37729 E=     -395.2155289009 steps=  867 RMS= 0.78111E-03 Markov E=    -399.8397126     t=   147795.7
Qu      37730 E=     2970.5627169023 steps=  754 RMS= 0.82548E-03 Markov E=    -399.8397126     t=   147798.8
Qu      37731 E=     -390.1890255140 steps=  619 RMS= 0.75222E-03 Markov E=    -399.8397126     t=   147801.2
Qu      37732 E=     -399.8397074453 steps=  420 RMS= 0.95601E-03 Markov E=    -399.8397126     t=   147802.5
Qu      37733 E=     -399.8092167397 steps=  408 RMS= 0.99232E-03 Markov E=    -399.8397074     t=   147803.8
Qu      37734 E=     -399.8092190360 steps=  421 RMS= 0.97695E-03 Markov E=    -399.8092167     t=   147805.2
Qu      37735 E=     -403.5637050389 steps=  450 RMS= 0.74059E-03 Markov E=    -399.8092190     t=   147806.6
Qu      37736 E=     -403.5636765693 steps=  547 RMS= 0.95912E-03 Markov E=    -403.5637050     t=   147808.6
Qu      37737 E=     -403.5636798521 steps=  393 RMS= 0.81344E-03 Markov E=    -403.5636766     t=   147809.8
Qu      37738 E=     -403.5636935317 steps=  427 RMS= 0.92540E-03 Markov E=    -403.5636799     t=   147811.1
Qu      37739 E=     -403.5636933755 steps=  440 RMS= 0.69449E-03 Markov E=    -403.5636935     t=   147812.5
Qu      37740 E=     -389.5248480779 steps=  691 RMS= 0.99293E-03 Markov E=    -403.5636934     t=   147815.3
Qu      37741 E=     -403.5667774408 steps=  563 RMS= 0.85783E-03 Markov E=    -403.5636934     t=   147817.3
Qu      37742 E=     -407.6781172669 steps=  443 RMS= 0.95779E-03 Markov E=    -403.5667774     t=   147818.7
Qu      37743 E=     -397.2122076023 steps=  813 RMS= 0.94702E-03 Markov E=    -407.6781173     t=   147822.1
Qu      37744 E=     -390.1483039638 steps=  410 RMS= 0.81734E-03 Markov E=    -407.6781173     t=   147823.3
Qu      37745 E=     -388.3119866524 steps=  753 RMS= 0.72522E-03 Markov E=    -407.6781173     t=   147826.4
Qu      37746 E=     -407.6780768096 steps=  157 RMS= 0.96131E-03 Markov E=    -407.6781173     t=   147826.7
Qu      37747 E=     -405.6133786217 steps=  351 RMS= 0.99868E-03 Markov E=    -407.6780768     t=   147827.7
Qu      37748 E=     -394.7837060481 steps=  440 RMS= 0.65992E-03 Markov E=    -407.6780768     t=   147829.1
Qu      37749 E=     -406.4927003141 steps=  505 RMS= 0.95486E-03 Markov E=    -407.6780768     t=   147830.8
Qu      37750 E=     -389.7109131382 steps=  936 RMS= 0.93275E-03 Markov E=    -407.6780768     t=   147834.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      37751 E=     -403.5637190691 steps=  970 RMS= 0.94664E-03 Markov E=    -407.6780768     t=   147839.2
Qu      37752 E=     -403.5636758816 steps=  378 RMS= 0.99786E-03 Markov E=    -403.5637191     t=   147840.3
Qu      37753 E=     -392.8603068960 steps=  483 RMS= 0.90516E-03 Markov E=    -403.5636759     t=   147841.9
Qu      37754 E=     -386.9289803749 steps=  645 RMS= 0.88065E-03 Markov E=    -403.5636759     t=   147844.4
Qu      37755 E=     -403.5637084321 steps=  537 RMS= 0.92135E-03 Markov E=    -403.5636759     t=   147846.4
Qu      37756 E=     -403.5636676584 steps=  375 RMS= 0.99264E-03 Markov E=    -403.5637084     t=   147847.5
Qu      37757 E=     -404.2505666585 steps=  442 RMS= 0.91485E-03 Markov E=    -403.5636677     t=   147848.9
Qu      37758 E=     -394.0657386792 steps=  708 RMS= 0.99607E-03 Markov E=    -404.2505667     t=   147851.8
Qu      37759 E=     -404.2505118248 steps=  363 RMS= 0.97623E-03 Markov E=    -404.2505667     t=   147852.8
Qu      37760 E=     -404.2505617512 steps=  381 RMS= 0.79235E-03 Markov E=    -404.2505118     t=   147854.0
Qu      37761 E=     -401.8643227103 steps=  472 RMS= 0.97221E-03 Markov E=    -404.2505618     t=   147855.5
Qu      37762 E=     -376.2382875708 steps=  612 RMS= 0.94978E-03 Markov E=    -404.2505618     t=   147857.9
Qu      37763 E=     -403.0752955423 steps=  738 RMS= 0.90662E-03 Markov E=    -404.2505618     t=   147860.9
Qu      37764 E=     -399.2839917549 steps=  456 RMS= 0.74767E-03 Markov E=    -404.2505618     t=   147862.4
Qu      37765 E=     -387.4189600074 steps=  652 RMS= 0.92476E-03 Markov E=    -404.2505618     t=   147864.9
Qu      37766 E=     -395.0546483376 steps=  508 RMS= 0.83353E-03 Markov E=    -404.2505618     t=   147866.6
Qu      37767 E=     -393.0381999342 steps=  551 RMS= 0.63619E-03 Markov E=    -404.2505618     t=   147868.6
Qu      37768 E=     -388.3928381677 steps=  461 RMS= 0.98821E-03 Markov E=    -404.2505618     t=   147870.1
Qu      37769 E=   147672.1009429796 steps= 5446 RMS= 0.72125E-03 Markov E=    -404.2505618     t=   147899.6
Qu      37770 E=     -404.0940795587 steps=  357 RMS= 0.89078E-03 Markov E=    -404.2505618     t=   147900.6
Qu      37771 E=     -395.9376535238 steps=  729 RMS= 0.87124E-03 Markov E=    -404.0940796     t=   147903.5
Qu      37772 E=     -404.0940841760 steps=  467 RMS= 0.98096E-03 Markov E=    -404.0940796     t=   147905.1
Qu      37773 E=     -399.1698662924 steps=  433 RMS= 0.95114E-03 Markov E=    -404.0940842     t=   147906.4
Qu      37774 E=     -396.1338729107 steps=  511 RMS= 0.93577E-03 Markov E=    -404.0940842     t=   147908.2
Qu      37775 E=     -404.0940841407 steps=  345 RMS= 0.86943E-03 Markov E=    -404.0940842     t=   147909.2
Qu      37776 E=     -395.9294065071 steps=  741 RMS= 0.83801E-03 Markov E=    -404.0940841     t=   147912.2
Qu      37777 E=     -395.9370016447 steps=  708 RMS= 0.86820E-03 Markov E=    -404.0940841     t=   147915.1
Qu      37778 E=     -399.1698685730 steps=  408 RMS= 0.96574E-03 Markov E=    -404.0940841     t=   147916.3
Qu      37779 E=     -399.1698750128 steps=  461 RMS= 0.86896E-03 Markov E=    -404.0940841     t=   147917.8
Qu      37780 E=     -395.9294432662 steps=  625 RMS= 0.92732E-03 Markov E=    -404.0940841     t=   147920.2
Qu      37781 E=     -399.1698662313 steps=  421 RMS= 0.92109E-03 Markov E=    -404.0940841     t=   147921.5
Qu      37782 E=     -372.4899732140 steps=  656 RMS= 0.92833E-03 Markov E=    -404.0940841     t=   147924.1
Qu      37783 E=     -382.5940680940 steps=  796 RMS= 0.81925E-03 Markov E=    -404.0940841     t=   147927.4
Qu      37784 E=     -404.0940672157 steps=  343 RMS= 0.84294E-03 Markov E=    -404.0940841     t=   147928.4
Qu      37785 E=     -389.2595308973 steps=  650 RMS= 0.87999E-03 Markov E=    -404.0940672     t=   147930.9
Qu      37786 E=     -395.4473192582 steps=  657 RMS= 0.92169E-03 Markov E=    -404.0940672     t=   147933.5
Qu      37787 E=     -399.4399464647 steps=  568 RMS= 0.84722E-03 Markov E=    -404.0940672     t=   147935.6
Qu      37788 E=     -399.1698496372 steps=  422 RMS= 0.98406E-03 Markov E=    -404.0940672     t=   147936.9
Qu      37789 E=     -392.2458845817 steps=  749 RMS= 0.77764E-03 Markov E=    -404.0940672     t=   147939.9
Qu      37790 E=     -393.3017863785 steps=  496 RMS= 0.79941E-03 Markov E=    -404.0940672     t=   147941.6
Qu      37791 E=     -391.9462104724 steps=  612 RMS= 0.99794E-03 Markov E=    -404.0940672     t=   147944.0
Qu      37792 E=     -395.9294866115 steps=  640 RMS= 0.94042E-03 Markov E=    -404.0940672     t=   147946.6
Qu      37793 E=     -404.0940816153 steps=  371 RMS= 0.87123E-03 Markov E=    -404.0940672     t=   147947.7
Qu      37794 E=     -392.4134617986 steps=  675 RMS= 0.91644E-03 Markov E=    -404.0940816     t=   147950.5
Qu      37795 E=     -399.1698677925 steps=  544 RMS= 0.89451E-03 Markov E=    -404.0940816     t=   147952.5
Qu      37796 E=     -395.9295175872 steps=  587 RMS= 0.87480E-03 Markov E=    -404.0940816     t=   147954.7
Qu      37797 E=     -395.2461030725 steps=  857 RMS= 0.75564E-03 Markov E=    -404.0940816     t=   147958.4
Qu      37798 E=     -399.1698601929 steps=  478 RMS= 0.96578E-03 Markov E=    -404.0940816     t=   147960.0
Qu      37799 E=     -400.5443257129 steps=  548 RMS= 0.95891E-03 Markov E=    -404.0940816     t=   147962.0
Qu      37800 E=     -395.9299073076 steps=  581 RMS= 0.85627E-03 Markov E=    -404.0940816     t=   147964.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      37801 E=     -395.9294547609 steps=  427 RMS= 0.92795E-03 Markov E=    -404.0940816     t=   147965.5
Qu      37802 E=     -384.1105160191 steps=  619 RMS= 0.99179E-03 Markov E=    -404.0940816     t=   147967.9
Qu      37803 E=     -399.1698738218 steps=  511 RMS= 0.90699E-03 Markov E=    -404.0940816     t=   147969.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37804  did not converge
Qu      37804 E=     -386.8097674955 steps=  986 RMS= 0.35462E-01 Markov E=    -404.0940816     t=   147974.3
Qu      37805 E=     -403.8940273313 steps=  510 RMS= 0.92638E-03 Markov E=    -404.0940816     t=   147976.0
Qu      37806 E=     -389.7309991110 steps=  678 RMS= 0.76644E-03 Markov E=    -403.8940273     t=   147978.8
Qu      37807 E=     -403.0576275003 steps=  461 RMS= 0.84446E-03 Markov E=    -403.8940273     t=   147980.3
Qu      37808 E=     -396.0444089459 steps=  444 RMS= 0.81253E-03 Markov E=    -403.0576275     t=   147981.8
Qu      37809 E=     -394.3998783247 steps=  631 RMS= 0.92235E-03 Markov E=    -403.0576275     t=   147984.2
Qu      37810 E=     -407.6111007020 steps=  465 RMS= 0.95316E-03 Markov E=    -403.0576275     t=   147985.8
Qu      37811 E=     -396.0790702333 steps=  813 RMS= 0.69573E-03 Markov E=    -407.6111007     t=   147989.3
Qu      37812 E=     -407.6111018347 steps= 1115 RMS= 0.77456E-03 Markov E=    -407.6111007     t=   147994.4
Qu      37813 E=     -403.0576382174 steps=  597 RMS= 0.75422E-03 Markov E=    -407.6111018     t=   147996.7
Qu      37814 E=     -402.2403953732 steps=  668 RMS= 0.97834E-03 Markov E=    -407.6111018     t=   147999.3
Qu      37815 E=     -405.3368407459 steps=  552 RMS= 0.85586E-03 Markov E=    -407.6111018     t=   148001.3
Qu      37816 E=     -386.6715980159 steps=  917 RMS= 0.94159E-03 Markov E=    -407.6111018     t=   148005.2
Qu      37817 E=     -407.6110936107 steps=  403 RMS= 0.77940E-03 Markov E=    -407.6111018     t=   148006.4
Qu      37818 E=     -403.0575826914 steps=  647 RMS= 0.94833E-03 Markov E=    -407.6110936     t=   148009.0
Qu      37819 E=     -407.6110783546 steps=  334 RMS= 0.95470E-03 Markov E=    -407.6110936     t=   148009.9
Qu      37820 E=     -403.0575849248 steps=  435 RMS= 0.90986E-03 Markov E=    -407.6110784     t=   148011.3
Qu      37821 E=     -394.9773775494 steps=  553 RMS= 0.91154E-03 Markov E=    -407.6110784     t=   148013.3
Qu      37822 E=     -393.0895323964 steps=  443 RMS= 0.90099E-03 Markov E=    -407.6110784     t=   148014.7
Qu      37823 E=     -394.9775140719 steps=  571 RMS= 0.75377E-03 Markov E=    -407.6110784     t=   148016.8
Qu      37824 E=     -391.0448633579 steps=  833 RMS= 0.94464E-03 Markov E=    -407.6110784     t=   148020.3
Qu      37825 E=     -403.0576151180 steps=  424 RMS= 0.83935E-03 Markov E=    -407.6110784     t=   148021.6
Qu      37826 E=     -407.6110934503 steps=  408 RMS= 0.91502E-03 Markov E=    -403.0576151     t=   148022.9
Qu      37827 E=     -407.6110944138 steps=  324 RMS= 0.80923E-03 Markov E=    -407.6110935     t=   148023.8
Qu      37828 E=     -396.6671593610 steps=  638 RMS= 0.93013E-03 Markov E=    -407.6110944     t=   148026.2
Qu      37829 E=     -407.6111112891 steps=  507 RMS= 0.67623E-03 Markov E=    -407.6110944     t=   148028.0
Qu      37830 E=     -403.0576126319 steps=  475 RMS= 0.88962E-03 Markov E=    -407.6111113     t=   148029.6
Qu      37831 E=     -407.6110941231 steps=  420 RMS= 0.91464E-03 Markov E=    -407.6111113     t=   148030.9
Qu      37832 E=     -374.3985696698 steps=  824 RMS= 0.74272E-03 Markov E=    -407.6110941     t=   148034.3
Qu      37833 E=     -403.0574634602 steps=  651 RMS= 0.82452E-03 Markov E=    -407.6110941     t=   148036.9
Qu      37834 E=     -398.9611142196 steps=  435 RMS= 0.96947E-03 Markov E=    -407.6110941     t=   148038.3
Qu      37835 E=     2107.7059848676 steps=  934 RMS= 0.94580E-03 Markov E=    -407.6110941     t=   148042.4
Qu      37836 E=     -386.3394143363 steps=  816 RMS= 0.98535E-03 Markov E=    -407.6110941     t=   148045.9
Qu      37837 E=     -389.7525217681 steps=  877 RMS= 0.49634E-03 Markov E=    -407.6110941     t=   148049.7
Qu      37838 E=     -403.0575709755 steps=  875 RMS= 0.73181E-03 Markov E=    -407.6110941     t=   148053.5
WARNING - Quench   37839  did not converge
Qu      37839 E=   991658.5165238323 steps=10000 RMS=  6.0733     Markov E=    -403.0575710     t=   148108.7
Qu      37840 E=     -403.0575490117 steps=  437 RMS= 0.87000E-03 Markov E=    -403.0575710     t=   148110.1
Qu      37841 E=     -403.0576159126 steps=  651 RMS= 0.76752E-03 Markov E=    -403.0575490     t=   148112.8
Qu      37842 E=     -403.0575501490 steps=  473 RMS= 0.96121E-03 Markov E=    -403.0576159     t=   148114.4
Qu      37843 E=     -403.0576280734 steps=  467 RMS= 0.62105E-03 Markov E=    -403.0575501     t=   148115.9
Qu      37844 E=     -403.0575884427 steps=  384 RMS= 0.89552E-03 Markov E=    -403.0576281     t=   148117.1
Qu      37845 E=     -407.6111070513 steps=  466 RMS= 0.84508E-03 Markov E=    -403.0575884     t=   148118.6
Qu      37846 E=     -403.0573848508 steps=  611 RMS= 0.98935E-03 Markov E=    -407.6111071     t=   148121.0
Qu      37847 E=     -386.4640208351 steps=  964 RMS= 0.82541E-03 Markov E=    -407.6111071     t=   148125.2
Qu      37848 E=     -382.9213487507 steps=  991 RMS= 0.71446E-03 Markov E=    -407.6111071     t=   148129.6
Qu      37849 E=     -388.1270780570 steps= 1455 RMS= 0.94995E-03 Markov E=    -407.6111071     t=   148136.7
Qu      37850 E=     -400.5957077915 steps=  411 RMS= 0.93962E-03 Markov E=    -407.6111071     t=   148138.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37851  did not converge
Qu      37851 E=     -380.3314523021 steps=  995 RMS= 0.29700E-02 Markov E=    -407.6111071     t=   148142.3
Qu      37852 E=     -387.0579148863 steps=  832 RMS= 0.77325E-03 Markov E=    -407.6111071     t=   148145.7
Qu      37853 E=     -399.1375340986 steps=  634 RMS= 0.99081E-03 Markov E=    -407.6111071     t=   148148.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37854  did not converge
Qu      37854 E=     -386.3287261126 steps=  985 RMS= 0.55505E-01 Markov E=    -407.6111071     t=   148152.5
Qu      37855 E=     2986.9068781720 steps=  681 RMS= 0.83744E-03 Markov E=    -407.6111071     t=   148155.1
Qu      37856 E=     -387.7738546409 steps=  884 RMS= 0.80091E-03 Markov E=    -407.6111071     t=   148158.9
Qu      37857 E=     -394.0423594056 steps=  946 RMS= 0.84000E-03 Markov E=    -407.6111071     t=   148163.0
Qu      37858 E=     -346.1552133200 steps=  897 RMS= 0.84475E-03 Markov E=    -407.6111071     t=   148166.8
WARNING - Quench   37859  did not converge
Qu      37859 E=  1061139.7631255840 steps=10000 RMS=  1.6420     Markov E=    -407.6111071     t=   148221.2
Qu      37860 E=     -406.6016688453 steps=  778 RMS= 0.83805E-03 Markov E=    -407.6111071     t=   148224.3
Qu      37861 E=     -381.2221410131 steps=  790 RMS= 0.61101E-03 Markov E=    -407.6111071     t=   148227.6
Qu      37862 E=     -403.0574574901 steps=  481 RMS= 0.89245E-03 Markov E=    -407.6111071     t=   148229.2
Qu      37863 E=     -403.0576196079 steps=  675 RMS= 0.98249E-03 Markov E=    -407.6111071     t=   148231.8
Qu      37864 E=     -407.6110704341 steps=  553 RMS= 0.97956E-03 Markov E=    -407.6111071     t=   148233.8
Qu      37865 E=     -388.3492262560 steps=  709 RMS= 0.93030E-03 Markov E=    -407.6110704     t=   148236.6
Qu      37866 E=     -387.6680299127 steps=  519 RMS= 0.69422E-03 Markov E=    -407.6110704     t=   148238.3
WARNING - Quench   37867  did not converge
Qu      37867 E=  1029136.1442154810 steps=10000 RMS=  1.1276     Markov E=    -407.6110704     t=   148292.7
Qu      37868 E=     -393.0702900455 steps=  607 RMS= 0.85969E-03 Markov E=    -407.6110704     t=   148294.9
Qu      37869 E=     -386.1839993328 steps= 1021 RMS= 0.83407E-03 Markov E=    -407.6110704     t=   148299.4
Qu      37870 E=     -386.3395262538 steps= 1122 RMS= 0.67254E-03 Markov E=    -407.6110704     t=   148304.3
Qu      37871 E=     -403.0575832618 steps=  681 RMS= 0.77365E-03 Markov E=    -407.6110704     t=   148307.0
Qu      37872 E=     -403.0642386232 steps=  908 RMS= 0.92805E-03 Markov E=    -407.6110704     t=   148310.8
Qu      37873 E=     -407.6111199593 steps=  787 RMS= 0.98479E-03 Markov E=    -407.6110704     t=   148314.1
Qu      37874 E=     -403.0573395237 steps=  697 RMS= 0.88850E-03 Markov E=    -407.6111200     t=   148316.8
Qu      37875 E=     -403.0575749235 steps=  940 RMS= 0.85003E-03 Markov E=    -407.6111200     t=   148320.9
Qu      37876 E=     -407.6399265193 steps=  809 RMS= 0.90489E-03 Markov E=    -407.6111200     t=   148324.2
Qu      37877 E=     -403.9529682931 steps=  606 RMS= 0.98725E-03 Markov E=    -407.6399265     t=   148326.4
Qu      37878 E=     -403.0575550816 steps=  688 RMS= 0.95851E-03 Markov E=    -407.6399265     t=   148329.2
Qu      37879 E=     -403.0295573291 steps=  935 RMS= 0.51148E-03 Markov E=    -403.0575551     t=   148333.2
Qu      37880 E=     -382.8467733329 steps= 1122 RMS= 0.85532E-03 Markov E=    -403.0295573     t=   148338.2
Qu      37881 E=     -403.0575963349 steps=  429 RMS= 0.94045E-03 Markov E=    -403.0295573     t=   148339.5
Qu      37882 E=     -403.0576219331 steps=  512 RMS= 0.80883E-03 Markov E=    -403.0575963     t=   148341.3
Qu      37883 E=     -407.6111109706 steps=  489 RMS= 0.91586E-03 Markov E=    -403.0576219     t=   148343.0
Qu      37884 E=     -388.6165556446 steps=  761 RMS= 0.92033E-03 Markov E=    -407.6111110     t=   148346.0
Qu      37885 E=     -403.0576402959 steps=  614 RMS= 0.91613E-03 Markov E=    -407.6111110     t=   148348.3
Qu      37886 E=     -401.5186345950 steps=  683 RMS= 0.97528E-03 Markov E=    -407.6111110     t=   148351.0
Qu      37887 E=     3283.0746276770 steps=  755 RMS= 0.91981E-03 Markov E=    -407.6111110     t=   148354.0
Qu      37888 E=     -407.6110849261 steps=  431 RMS= 0.83100E-03 Markov E=    -407.6111110     t=   148355.3
Qu      37889 E=     -407.6111069290 steps=  416 RMS= 0.94696E-03 Markov E=    -407.6110849     t=   148356.6
Qu      37890 E=     -380.3841977996 steps=  715 RMS= 0.88612E-03 Markov E=    -407.6111069     t=   148359.3
Qu      37891 E=     -403.0575721004 steps=  445 RMS= 0.94928E-03 Markov E=    -407.6111069     t=   148360.7
Qu      37892 E=     -407.6110976535 steps=  381 RMS= 0.93480E-03 Markov E=    -407.6111069     t=   148361.8
Qu      37893 E=     -403.0576275572 steps=  506 RMS= 0.71963E-03 Markov E=    -407.6110977     t=   148363.6
Qu      37894 E=     -383.3293612511 steps=  529 RMS= 0.78891E-03 Markov E=    -407.6110977     t=   148365.4
Qu      37895 E=     -407.6110895907 steps=  405 RMS= 0.91422E-03 Markov E=    -407.6110977     t=   148366.6
Qu      37896 E=     -407.6110883632 steps=  355 RMS= 0.88547E-03 Markov E=    -407.6110896     t=   148367.6
Qu      37897 E=     -401.5187253918 steps=  531 RMS= 0.91722E-03 Markov E=    -407.6110884     t=   148369.5
Qu      37898 E=     -403.0576272978 steps=  561 RMS= 0.95950E-03 Markov E=    -407.6110884     t=   148371.5
Qu      37899 E=     -407.6110254960 steps=  621 RMS= 0.97878E-03 Markov E=    -407.6110884     t=   148373.9
Qu      37900 E=     -403.3411879971 steps=  583 RMS= 0.96375E-03 Markov E=    -407.6110255     t=   148376.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      37901 E=     -398.1576696728 steps=  389 RMS= 0.73130E-03 Markov E=    -407.6110255     t=   148377.2
Qu      37902 E=     -403.0704108025 steps=  824 RMS= 0.55623E-03 Markov E=    -407.6110255     t=   148380.6
Qu      37903 E=     -403.0576093510 steps=  567 RMS= 0.84471E-03 Markov E=    -407.6110255     t=   148382.6
Qu      37904 E=     -394.4331857420 steps=  792 RMS= 0.92669E-03 Markov E=    -407.6110255     t=   148385.8
Qu      37905 E=     -407.6111745764 steps=  629 RMS= 0.65157E-03 Markov E=    -407.6110255     t=   148388.2
Qu      37906 E=     -407.6110552794 steps=  434 RMS= 0.96892E-03 Markov E=    -407.6111746     t=   148389.5
Qu      37907 E=     -389.8611953395 steps=  739 RMS= 0.93516E-03 Markov E=    -407.6110553     t=   148392.5
Qu      37908 E=     -403.0576117732 steps=  464 RMS= 0.90295E-03 Markov E=    -407.6110553     t=   148394.0
Qu      37909 E=     -403.0574262892 steps=  988 RMS= 0.77548E-03 Markov E=    -407.6110553     t=   148398.3
Qu      37910 E=     -403.0427856714 steps=  760 RMS= 0.80545E-03 Markov E=    -407.6110553     t=   148401.4
Qu      37911 E=     -392.4938695345 steps=  785 RMS= 0.86627E-03 Markov E=    -407.6110553     t=   148404.6
Qu      37912 E=     -407.6110610843 steps=  521 RMS= 0.83387E-03 Markov E=    -407.6110553     t=   148406.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37913  did not converge
Qu      37913 E=   390554.1769165220 steps= 9138 RMS= 0.41638E-02 Markov E=    -407.6110611     t=   148455.1
Qu      37914 E=     -407.6108740834 steps=  748 RMS= 0.99325E-03 Markov E=    -407.6110611     t=   148458.1
Qu      37915 E=     -403.0576035344 steps=  544 RMS= 0.90943E-03 Markov E=    -407.6108741     t=   148460.1
Qu      37916 E=     -403.0574016831 steps=  642 RMS= 0.96082E-03 Markov E=    -407.6108741     t=   148462.5
Qu      37917 E=     -397.7622232105 steps=  527 RMS= 0.90740E-03 Markov E=    -407.6108741     t=   148464.3
Qu      37918 E=     1578.2630463796 steps=  816 RMS= 0.96484E-03 Markov E=    -407.6108741     t=   148467.7
Qu      37919 E=     -407.6110936389 steps=  784 RMS= 0.98078E-03 Markov E=    -407.6108741     t=   148470.9
Qu      37920 E=     -403.0620671678 steps=  917 RMS= 0.88965E-03 Markov E=    -407.6110936     t=   148474.8
Qu      37921 E=     -400.0214180092 steps=  930 RMS= 0.53754E-03 Markov E=    -407.6110936     t=   148478.7
Qu      37922 E=     -407.6110185685 steps=  655 RMS= 0.99956E-03 Markov E=    -407.6110936     t=   148481.2
Qu      37923 E=     -395.3163657322 steps=  848 RMS= 0.70726E-03 Markov E=    -407.6110186     t=   148484.8
Qu      37924 E=     -382.5940704953 steps=  782 RMS= 0.72888E-03 Markov E=    -407.6110186     t=   148487.9
WARNING - Quench   37925  did not converge
Qu      37925 E=  1029141.2965704170 steps=10000 RMS= 0.65359     Markov E=    -407.6110186     t=   148541.8
Qu      37926 E=     -403.0576067823 steps=  501 RMS= 0.97476E-03 Markov E=    -407.6110186     t=   148543.5
WARNING - Quench   37927  did not converge
Qu      37927 E=  1061138.5470230800 steps=10000 RMS= 0.89477E-01 Markov E=    -407.6110186     t=   148598.2
Qu      37928 E=     -390.4699460730 steps=  807 RMS= 0.84377E-03 Markov E=    -407.6110186     t=   148601.6
Qu      37929 E=     -402.6201645166 steps=  785 RMS= 0.98089E-03 Markov E=    -407.6110186     t=   148604.7
Qu      37930 E=     -407.6110912197 steps=  370 RMS= 0.88455E-03 Markov E=    -407.6110186     t=   148605.8
Qu      37931 E=     -381.9616553927 steps= 1110 RMS= 0.73760E-03 Markov E=    -407.6110912     t=   148610.7
Qu      37932 E=     -407.6110716816 steps=  686 RMS= 0.91207E-03 Markov E=    -407.6110912     t=   148613.4
Qu      37933 E=     -407.5062931422 steps=  370 RMS= 0.88151E-03 Markov E=    -407.6110717     t=   148614.4
Qu      37934 E=     -403.4537031029 steps=  811 RMS= 0.78615E-03 Markov E=    -407.5062931     t=   148617.7
Qu      37935 E=     -403.4367264313 steps=  599 RMS= 0.79670E-03 Markov E=    -403.4537031     t=   148619.9
Qu      37936 E=     -403.4364525046 steps=  637 RMS= 0.80625E-03 Markov E=    -403.4367264     t=   148622.4
Qu      37937 E=     -389.6408058323 steps=  993 RMS= 0.64515E-03 Markov E=    -403.4364525     t=   148626.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37938  did not converge
Qu      37938 E=   557868.3071186148 steps= 8685 RMS= 0.80380E-02 Markov E=    -403.4364525     t=   148674.6
Qu      37939 E=     -395.3261788874 steps=  651 RMS= 0.95806E-03 Markov E=    -403.4364525     t=   148677.2
Qu      37940 E=     -403.4368117761 steps=  677 RMS= 0.97281E-03 Markov E=    -403.4364525     t=   148679.8
Qu      37941 E=     -378.9816456392 steps=  810 RMS= 0.82996E-03 Markov E=    -403.4368118     t=   148683.0
Qu      37942 E=     -403.4366384820 steps=  481 RMS= 0.91284E-03 Markov E=    -403.4368118     t=   148684.6
Qu      37943 E=     -403.4367865828 steps=  638 RMS= 0.94446E-03 Markov E=    -403.4366385     t=   148687.0
Qu      37944 E=     -407.5063148707 steps=  427 RMS= 0.96924E-03 Markov E=    -403.4367866     t=   148688.4
Qu      37945 E=     -401.7215317605 steps=  576 RMS= 0.82906E-03 Markov E=    -407.5063149     t=   148690.5
Qu      37946 E=     -407.6110862890 steps=  434 RMS= 0.94954E-03 Markov E=    -407.5063149     t=   148691.9
Qu      37947 E=     -403.0576209011 steps=  486 RMS= 0.97372E-03 Markov E=    -407.6110863     t=   148693.5
Qu      37948 E=     -403.0576331102 steps=  541 RMS= 0.94392E-03 Markov E=    -407.6110863     t=   148695.5
Qu      37949 E=     -403.0582134054 steps=  692 RMS= 0.88096E-03 Markov E=    -407.6110863     t=   148698.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37950  did not converge
Qu      37950 E=     -403.0146136635 steps=  986 RMS= 0.27670E-01 Markov E=    -407.6110863     t=   148702.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      37951 E=     -403.0578775020 steps=  454 RMS= 0.95914E-03 Markov E=    -407.6110863     t=   148704.1
Qu      37952 E=     -407.6147298396 steps=  609 RMS= 0.91914E-03 Markov E=    -407.6110863     t=   148706.4
Qu      37953 E=     -403.4767394818 steps=  423 RMS= 0.75678E-03 Markov E=    -407.6147298     t=   148707.7
Qu      37954 E=     -403.4767203689 steps=  320 RMS= 0.86959E-03 Markov E=    -403.4767395     t=   148708.6
Qu      37955 E=     2982.6545600951 steps= 1025 RMS= 0.75010E-03 Markov E=    -403.4767204     t=   148713.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37956  did not converge
Qu      37956 E=     -387.3213035242 steps=  994 RMS= 0.12323E-01 Markov E=    -403.4767204     t=   148717.6
Qu      37957 E=     -403.0576286068 steps=  623 RMS= 0.98759E-03 Markov E=    -403.4767204     t=   148719.9
Qu      37958 E=     -403.0575427272 steps=  481 RMS= 0.89063E-03 Markov E=    -403.0576286     t=   148721.5
Qu      37959 E=     -403.0576045447 steps=  515 RMS= 0.88440E-03 Markov E=    -403.0575427     t=   148723.3
Qu      37960 E=     -403.0576159351 steps=  478 RMS= 0.99994E-03 Markov E=    -403.0576045     t=   148724.9
Qu      37961 E=     -403.0576126677 steps=  672 RMS= 0.90031E-03 Markov E=    -403.0576159     t=   148727.5
Qu      37962 E=     -403.0576303822 steps=  490 RMS= 0.74521E-03 Markov E=    -403.0576127     t=   148729.2
Qu      37963 E=     -403.0576140758 steps=  451 RMS= 0.94196E-03 Markov E=    -403.0576304     t=   148730.6
Qu      37964 E=     -403.1021095176 steps=  762 RMS= 0.76951E-03 Markov E=    -403.0576141     t=   148733.7
Qu      37965 E=     -407.6111158842 steps=  602 RMS= 0.88571E-03 Markov E=    -403.1021095     t=   148736.0
Qu      37966 E=     -389.8431165010 steps=  553 RMS= 0.86244E-03 Markov E=    -407.6111159     t=   148738.0
Qu      37967 E=     -403.0576256830 steps=  484 RMS= 0.96155E-03 Markov E=    -407.6111159     t=   148739.6
Qu      37968 E=     -403.0575947104 steps=  508 RMS= 0.84431E-03 Markov E=    -407.6111159     t=   148741.3
Qu      37969 E=     -407.6111733882 steps=  479 RMS= 0.97568E-03 Markov E=    -407.6111159     t=   148742.9
Qu      37970 E=     -391.4836815160 steps=  618 RMS= 0.85902E-03 Markov E=    -407.6111734     t=   148745.3
Qu      37971 E=     -399.1845173111 steps=  903 RMS= 0.65931E-03 Markov E=    -407.6111734     t=   148749.2
Qu      37972 E=     -403.0576195176 steps=  574 RMS= 0.89130E-03 Markov E=    -407.6111734     t=   148751.3
Qu      37973 E=     -405.3368574408 steps=  499 RMS= 0.96316E-03 Markov E=    -407.6111734     t=   148752.9
Qu      37974 E=     -386.7714309275 steps=  609 RMS= 0.91296E-03 Markov E=    -407.6111734     t=   148755.2
Qu      37975 E=     -406.4801189693 steps=  508 RMS= 0.91847E-03 Markov E=    -407.6111734     t=   148757.0
Qu      37976 E=     -385.7062291522 steps=  894 RMS= 0.77608E-03 Markov E=    -406.4801190     t=   148760.7
Qu      37977 E=     -390.4035568939 steps=  808 RMS= 0.70074E-03 Markov E=    -406.4801190     t=   148764.1
Qu      37978 E=     -406.4801171727 steps=  356 RMS= 0.91933E-03 Markov E=    -406.4801190     t=   148765.1
Qu      37979 E=     -386.1533758531 steps=  526 RMS= 0.81498E-03 Markov E=    -406.4801172     t=   148766.9
Qu      37980 E=     -384.6629070600 steps=  395 RMS= 0.93713E-03 Markov E=    -406.4801172     t=   148768.0
Qu      37981 E=     -406.4801447074 steps=  398 RMS= 0.80498E-03 Markov E=    -406.4801172     t=   148769.2
Qu      37982 E=     -387.6162804859 steps=  861 RMS= 0.96025E-03 Markov E=    -406.4801447     t=   148772.8
Qu      37983 E=     -388.9997053476 steps=  801 RMS= 0.84474E-03 Markov E=    -406.4801447     t=   148776.1
Qu      37984 E=     -399.0784528894 steps=  481 RMS= 0.85532E-03 Markov E=    -406.4801447     t=   148777.6
Qu      37985 E=     -403.0578945131 steps=  563 RMS= 0.93268E-03 Markov E=    -406.4801447     t=   148779.7
Qu      37986 E=     -394.4877439218 steps=  413 RMS= 0.91763E-03 Markov E=    -406.4801447     t=   148780.9
Qu      37987 E=     -399.0784913022 steps=  441 RMS= 0.95910E-03 Markov E=    -406.4801447     t=   148782.3
Qu      37988 E=     -400.5271656914 steps=  652 RMS= 0.99064E-03 Markov E=    -406.4801447     t=   148784.8
Qu      37989 E=     -400.5076681082 steps=  457 RMS= 0.90906E-03 Markov E=    -406.4801447     t=   148786.2
Qu      37990 E=     -406.4801046870 steps=  343 RMS= 0.93051E-03 Markov E=    -406.4801447     t=   148787.2
Qu      37991 E=     3287.9267205455 steps=  887 RMS= 0.82140E-03 Markov E=    -406.4801047     t=   148790.9
Qu      37992 E=     -406.4801116473 steps=  329 RMS= 0.97680E-03 Markov E=    -406.4801047     t=   148791.8
Qu      37993 E=     -400.5077032525 steps=  723 RMS= 0.98542E-03 Markov E=    -406.4801116     t=   148794.6
Qu      37994 E=     -403.0576153138 steps=  481 RMS= 0.98209E-03 Markov E=    -406.4801116     t=   148796.2
Qu      37995 E=     -400.5084411861 steps=  550 RMS= 0.80268E-03 Markov E=    -406.4801116     t=   148798.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   37996  did not converge
Qu      37996 E=  1067763.7428358400 steps= 8337 RMS= 0.71537E-02 Markov E=    -406.4801116     t=   148843.5
Qu      37997 E=     -406.4653054687 steps=  394 RMS= 0.74430E-03 Markov E=    -406.4801116     t=   148844.7
Qu      37998 E=     -400.5077049127 steps=  405 RMS= 0.94668E-03 Markov E=    -406.4653055     t=   148845.9
Qu      37999 E=     -387.1692862166 steps=  652 RMS= 0.82707E-03 Markov E=    -406.4653055     t=   148848.4
Qu      38000 E=     -379.3188242394 steps=  986 RMS= 0.67044E-03 Markov E=    -406.4653055     t=   148852.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      38001 E=     -399.0784631905 steps=  428 RMS= 0.98969E-03 Markov E=    -406.4653055     t=   148854.0
Qu      38002 E=     -402.5342558023 steps=  812 RMS= 0.95845E-03 Markov E=    -406.4653055     t=   148857.3
Qu      38003 E=     -385.8419037603 steps=  704 RMS= 0.88551E-03 Markov E=    -406.4653055     t=   148860.0
Qu      38004 E=     -386.5696757631 steps=  639 RMS= 0.97572E-03 Markov E=    -406.4653055     t=   148862.4
Qu      38005 E=     2098.2824544521 steps=  577 RMS= 0.61366E-03 Markov E=    -406.4653055     t=   148864.5
Qu      38006 E=     -392.6650007383 steps=  805 RMS= 0.86444E-03 Markov E=    -406.4653055     t=   148867.8
Qu      38007 E=     -406.4801550735 steps=  502 RMS= 0.91009E-03 Markov E=    -406.4653055     t=   148869.5
Qu      38008 E=     -381.6080642795 steps=  749 RMS= 0.90602E-03 Markov E=    -406.4801551     t=   148872.7
Qu      38009 E=     -388.8457872579 steps=  593 RMS= 0.67365E-03 Markov E=    -406.4801551     t=   148874.9
Qu      38010 E=     -406.4801391732 steps=  414 RMS= 0.84885E-03 Markov E=    -406.4801551     t=   148876.2
Qu      38011 E=     -400.5076840175 steps=  391 RMS= 0.96145E-03 Markov E=    -406.4801392     t=   148877.3
WARNING - Quench   38012  did not converge
Qu      38012 E=  1061137.9595777770 steps=10000 RMS= 0.15285     Markov E=    -406.4801392     t=   148933.3
Qu      38013 E=     -384.2153225327 steps=  684 RMS= 0.88541E-03 Markov E=    -406.4801392     t=   148936.0
Qu      38014 E=     -399.2395110210 steps=  454 RMS= 0.84926E-03 Markov E=    -406.4801392     t=   148937.5
Qu      38015 E=     -394.9775103986 steps=  561 RMS= 0.96665E-03 Markov E=    -406.4801392     t=   148939.6
Qu      38016 E=     -400.5076773071 steps=  496 RMS= 0.94450E-03 Markov E=    -406.4801392     t=   148941.3
Qu      38017 E=     -399.0784481768 steps=  472 RMS= 0.95389E-03 Markov E=    -406.4801392     t=   148942.9
Qu      38018 E=     -403.0642517694 steps=  609 RMS= 0.92849E-03 Markov E=    -406.4801392     t=   148945.3
Qu      38019 E=     -400.5077042574 steps=  439 RMS= 0.82804E-03 Markov E=    -406.4801392     t=   148946.7
Qu      38020 E=     -400.5321111267 steps=  764 RMS= 0.72697E-03 Markov E=    -406.4801392     t=   148949.8
Qu      38021 E=     -407.6115053513 steps=  683 RMS= 0.81243E-03 Markov E=    -406.4801392     t=   148952.6
Qu      38022 E=     -397.0424303192 steps=  497 RMS= 0.90783E-03 Markov E=    -407.6115054     t=   148954.3
Qu      38023 E=     -407.6111073790 steps=  375 RMS= 0.81561E-03 Markov E=    -407.6115054     t=   148955.4
Qu      38024 E=   149982.1991794362 steps= 4435 RMS= 0.96020E-03 Markov E=    -407.6111074     t=   148979.0
Qu      38025 E=     -402.8920416100 steps=  768 RMS= 0.74117E-03 Markov E=    -407.6111074     t=   148982.2
Qu      38026 E=     -393.1686687018 steps=  652 RMS= 0.92009E-03 Markov E=    -407.6111074     t=   148984.8
Qu      38027 E=     -403.0051105874 steps=  804 RMS= 0.88087E-03 Markov E=    -407.6111074     t=   148988.1
Qu      38028 E=     -390.3269790690 steps=  407 RMS= 0.94455E-03 Markov E=    -407.6111074     t=   148989.4
Qu      38029 E=     -392.4938723427 steps=  481 RMS= 0.80440E-03 Markov E=    -407.6111074     t=   148991.0
Qu      38030 E=     -394.8941350265 steps=  548 RMS= 0.99614E-03 Markov E=    -407.6111074     t=   148993.0
Qu      38031 E=     -403.0576267799 steps=  441 RMS= 0.96506E-03 Markov E=    -407.6111074     t=   148994.5
Qu      38032 E=     -389.4891265677 steps=  493 RMS= 0.88882E-03 Markov E=    -407.6111074     t=   148996.1
Qu      38033 E=     -387.8393550053 steps=  606 RMS= 0.63725E-03 Markov E=    -407.6111074     t=   148998.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38034  did not converge
Qu      38034 E=   388553.8109087594 steps= 7295 RMS= 0.69302E-02 Markov E=    -407.6111074     t=   149039.2
Qu      38035 E=     -393.7506238190 steps=  583 RMS= 0.89082E-03 Markov E=    -407.6111074     t=   149041.4
Qu      38036 E=     -390.6384938050 steps=  456 RMS= 0.96171E-03 Markov E=    -407.6111074     t=   149042.9
Qu      38037 E=     -403.0575274070 steps=  502 RMS= 0.96730E-03 Markov E=    -407.6111074     t=   149044.7
WARNING - Quench   38038  did not converge
Qu      38038 E=   933275.2349530433 steps=10000 RMS=  3.8463     Markov E=    -407.6111074     t=   149100.6
WARNING - Quench   38039  did not converge
Qu      38039 E=  1162695.4141229870 steps=10000 RMS=  26.936     Markov E=    -407.6111074     t=   149156.2
Qu      38040 E=     -388.9996794503 steps=  736 RMS= 0.88305E-03 Markov E=    -407.6111074     t=   149159.1
Qu      38041 E=     -407.6110798474 steps=  355 RMS= 0.92594E-03 Markov E=    -407.6111074     t=   149160.1
Qu      38042 E=     -403.0576442384 steps=  586 RMS= 0.99908E-03 Markov E=    -407.6110798     t=   149162.3
Qu      38043 E=     -403.0391853279 steps=  806 RMS= 0.90855E-03 Markov E=    -407.6110798     t=   149165.7
Qu      38044 E=     -396.0444249001 steps=  432 RMS= 0.96129E-03 Markov E=    -407.6110798     t=   149167.0
Qu      38045 E=     -393.0901671278 steps=  507 RMS= 0.80721E-03 Markov E=    -407.6110798     t=   149168.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38046  did not converge
Qu      38046 E=     -403.0628410101 steps=  993 RMS= 0.13797E-01 Markov E=    -407.6110798     t=   149173.5
Qu      38047 E=     -407.6110887319 steps=  346 RMS= 0.98262E-03 Markov E=    -407.6110798     t=   149174.5
Qu      38048 E=     -403.0576266340 steps=  549 RMS= 0.87510E-03 Markov E=    -407.6110887     t=   149176.5
Qu      38049 E=     -385.4319521361 steps=  531 RMS= 0.85232E-03 Markov E=    -407.6110887     t=   149178.4
Qu      38050 E=     -407.6111001807 steps=  409 RMS= 0.92109E-03 Markov E=    -407.6110887     t=   149179.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      38051 E=     -403.0575783909 steps=  449 RMS= 0.88170E-03 Markov E=    -407.6111002     t=   149181.1
Qu      38052 E=     -403.0576199542 steps=  370 RMS= 0.87928E-03 Markov E=    -403.0575784     t=   149182.2
Qu      38053 E=     -402.7927470255 steps=  802 RMS= 0.85588E-03 Markov E=    -403.0576200     t=   149185.5
Qu      38054 E=     -392.7483888192 steps=  575 RMS= 0.84386E-03 Markov E=    -402.7927470     t=   149187.7
Qu      38055 E=     -403.0578854887 steps=  552 RMS= 0.96285E-03 Markov E=    -402.7927470     t=   149189.7
Qu      38056 E=     -401.7309222706 steps=  831 RMS= 0.80144E-03 Markov E=    -403.0578855     t=   149193.4
Qu      38057 E=     -403.0576062922 steps=  460 RMS= 0.92756E-03 Markov E=    -403.0578855     t=   149194.9
Qu      38058 E=     -407.6110898419 steps=  421 RMS= 0.86332E-03 Markov E=    -403.0576063     t=   149196.2
Qu      38059 E=     -403.0642520591 steps=  452 RMS= 0.94593E-03 Markov E=    -407.6110898     t=   149197.7
Qu      38060 E=     -403.0577803755 steps=  656 RMS= 0.65879E-03 Markov E=    -407.6110898     t=   149200.3
Qu      38061 E=     -405.4636203282 steps=  398 RMS= 0.77827E-03 Markov E=    -407.6110898     t=   149201.6
Qu      38062 E=     -397.4704048035 steps=  510 RMS= 0.99055E-03 Markov E=    -405.4636203     t=   149203.4
Qu      38063 E=     -384.5279100516 steps=  712 RMS= 0.80991E-03 Markov E=    -405.4636203     t=   149206.3
Qu      38064 E=     -386.0604394582 steps=  646 RMS= 0.73356E-03 Markov E=    -405.4636203     t=   149208.9
Qu      38065 E=     -401.1196108832 steps=  777 RMS= 0.86920E-03 Markov E=    -405.4636203     t=   149212.1
WARNING - Quench   38066  did not converge
Qu      38066 E=   940724.8398804273 steps=10000 RMS=  3.7991     Markov E=    -405.4636203     t=   149267.5
Qu      38067 E=     -392.0177489194 steps=  868 RMS= 0.99231E-03 Markov E=    -405.4636203     t=   149271.2
Qu      38068 E=     -401.2417602559 steps=  865 RMS= 0.78093E-03 Markov E=    -405.4636203     t=   149274.8
Qu      38069 E=     -404.6973459351 steps=  443 RMS= 0.92264E-03 Markov E=    -405.4636203     t=   149276.2
Qu      38070 E=     2963.6208033366 steps=  523 RMS= 0.93602E-03 Markov E=    -404.6973459     t=   149278.0
Qu      38071 E=     -392.9770837428 steps=  612 RMS= 0.90835E-03 Markov E=    -404.6973459     t=   149280.3
Qu      38072 E=     -390.6784332946 steps=  988 RMS= 0.66179E-03 Markov E=    -404.6973459     t=   149284.7
Qu      38073 E=     -405.2393633130 steps=  478 RMS= 0.96782E-03 Markov E=    -404.6973459     t=   149286.2
Qu      38074 E=     -394.7437382466 steps=  936 RMS= 0.90169E-03 Markov E=    -405.2393633     t=   149290.3
WARNING - Quench   38075  did not converge
Qu      38075 E=  1061137.0420021380 steps=10000 RMS=  5.1590     Markov E=    -405.2393633     t=   149345.2
Qu      38076 E=     -389.9970048936 steps=  566 RMS= 0.65214E-03 Markov E=    -405.2393633     t=   149347.2
Qu      38077 E=     -399.2857888180 steps=  685 RMS= 0.89460E-03 Markov E=    -405.2393633     t=   149350.0
Qu      38078 E=     2986.4110864388 steps=  867 RMS= 0.89558E-03 Markov E=    -405.2393633     t=   149353.6
Qu      38079 E=     -397.9751139337 steps=  524 RMS= 0.95248E-03 Markov E=    -405.2393633     t=   149355.5
Qu      38080 E=     -397.9750882381 steps=  509 RMS= 0.92445E-03 Markov E=    -405.2393633     t=   149357.2
Qu      38081 E=     -399.2858568453 steps=  578 RMS= 0.97977E-03 Markov E=    -405.2393633     t=   149359.3
Qu      38082 E=     -405.2394380907 steps=  406 RMS= 0.88975E-03 Markov E=    -405.2393633     t=   149360.5
Qu      38083 E=     -399.2858681025 steps=  683 RMS= 0.91885E-03 Markov E=    -405.2394381     t=   149363.2
Qu      38084 E=     -397.9751159096 steps=  547 RMS= 0.91500E-03 Markov E=    -405.2394381     t=   149365.2
Qu      38085 E=     2110.9863072863 steps=  556 RMS= 0.57069E-03 Markov E=    -405.2394381     t=   149367.2
Qu      38086 E=     -405.2394621878 steps=  420 RMS= 0.82558E-03 Markov E=    -405.2394381     t=   149368.5
Qu      38087 E=     -399.5473285254 steps=  757 RMS= 0.67704E-03 Markov E=    -405.2394622     t=   149371.6
Qu      38088 E=     -397.0423867324 steps=  719 RMS= 0.93258E-03 Markov E=    -405.2394622     t=   149374.5
Qu      38089 E=     -386.4795219604 steps=  696 RMS= 0.64738E-03 Markov E=    -405.2394622     t=   149377.3
Qu      38090 E=     -385.4766281730 steps=  937 RMS= 0.87884E-03 Markov E=    -405.2394622     t=   149381.4
Qu      38091 E=     -405.2448796571 steps=  614 RMS= 0.98044E-03 Markov E=    -405.2394622     t=   149383.7
Qu      38092 E=     -405.2394762953 steps=  478 RMS= 0.95207E-03 Markov E=    -405.2448797     t=   149385.3
Qu      38093 E=     -364.4375718946 steps=  709 RMS= 0.98870E-03 Markov E=    -405.2394763     t=   149388.1
Qu      38094 E=     -397.9750860772 steps=  502 RMS= 0.87025E-03 Markov E=    -405.2394763     t=   149389.9
Qu      38095 E=     -399.2858737687 steps=  485 RMS= 0.59382E-03 Markov E=    -405.2394763     t=   149391.5
Qu      38096 E=     -397.9751105280 steps=  430 RMS= 0.70957E-03 Markov E=    -405.2394763     t=   149392.8
Qu      38097 E=     -382.7235854847 steps=  992 RMS= 0.90501E-03 Markov E=    -405.2394763     t=   149397.3
Qu      38098 E=     -399.2858617040 steps=  636 RMS= 0.73867E-03 Markov E=    -405.2394763     t=   149399.9
Qu      38099 E=     -397.9750881289 steps=  475 RMS= 0.98356E-03 Markov E=    -405.2394763     t=   149401.5
Qu      38100 E=     -399.2858371353 steps=  696 RMS= 0.78079E-03 Markov E=    -405.2394763     t=   149404.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      38101 E=     -389.6014792317 steps=  832 RMS= 0.91223E-03 Markov E=    -405.2394763     t=   149408.0
Qu      38102 E=     -405.2394342557 steps=  330 RMS= 0.91090E-03 Markov E=    -405.2394763     t=   149408.9
Qu      38103 E=     -397.9751149310 steps=  632 RMS= 0.70573E-03 Markov E=    -405.2394343     t=   149411.4
Qu      38104 E=     -397.9751082005 steps=  498 RMS= 0.92811E-03 Markov E=    -405.2394343     t=   149413.1
Qu      38105 E=     -383.2819722940 steps=  833 RMS= 0.56310E-03 Markov E=    -405.2394343     t=   149416.7
Qu      38106 E=     -405.2394596190 steps=  623 RMS= 0.82848E-03 Markov E=    -405.2394343     t=   149419.1
Qu      38107 E=     -391.3078289749 steps=  450 RMS= 0.96864E-03 Markov E=    -405.2394596     t=   149420.6
Qu      38108 E=     -389.0671435778 steps= 1233 RMS= 0.86482E-03 Markov E=    -405.2394596     t=   149426.4
Qu      38109 E=     -399.2857752848 steps=  382 RMS= 0.97412E-03 Markov E=    -405.2394596     t=   149427.5
Qu      38110 E=     -405.2394549591 steps=  528 RMS= 0.99570E-03 Markov E=    -405.2394596     t=   149429.3
Qu      38111 E=     -405.2394479619 steps=  399 RMS= 0.85981E-03 Markov E=    -405.2394550     t=   149430.5
Qu      38112 E=   148579.7743972670 steps= 4465 RMS= 0.93638E-03 Markov E=    -405.2394480     t=   149454.7
Qu      38113 E=     -399.2984690832 steps=  765 RMS= 0.91099E-03 Markov E=    -405.2394480     t=   149457.9
Qu      38114 E=     -381.1190108751 steps=  673 RMS= 0.94696E-03 Markov E=    -405.2394480     t=   149460.6
Qu      38115 E=     -403.4368778916 steps=  855 RMS= 0.99448E-03 Markov E=    -405.2394480     t=   149464.4
Qu      38116 E=     -388.6106454592 steps=  670 RMS= 0.57182E-03 Markov E=    -405.2394480     t=   149467.1
Qu      38117 E=     -405.2394256209 steps=  480 RMS= 0.96135E-03 Markov E=    -405.2394480     t=   149468.7
Qu      38118 E=     -390.2565897400 steps=  666 RMS= 0.78652E-03 Markov E=    -405.2394256     t=   149471.4
Qu      38119 E=     -399.2858850974 steps=  521 RMS= 0.67654E-03 Markov E=    -405.2394256     t=   149473.3
Qu      38120 E=     -396.6985544217 steps=  823 RMS= 0.55833E-03 Markov E=    -405.2394256     t=   149476.8
Qu      38121 E=     -392.5941529209 steps=  618 RMS= 0.92661E-03 Markov E=    -405.2394256     t=   149479.2
Qu      38122 E=     -383.6640849939 steps=  826 RMS= 0.85280E-03 Markov E=    -405.2394256     t=   149482.8
Qu      38123 E=     -407.5062822506 steps=  456 RMS= 0.86836E-03 Markov E=    -405.2394256     t=   149484.4
Qu      38124 E=     -406.3122457286 steps=  490 RMS= 0.96232E-03 Markov E=    -407.5062823     t=   149486.0
Qu      38125 E=     -388.7281576842 steps=  531 RMS= 0.72621E-03 Markov E=    -406.3122457     t=   149488.0
Qu      38126 E=     -393.6785217370 steps=  723 RMS= 0.98834E-03 Markov E=    -406.3122457     t=   149491.0
Qu      38127 E=     -390.3226407358 steps=  691 RMS= 0.94799E-03 Markov E=    -406.3122457     t=   149493.8
Qu      38128 E=     -403.4368544086 steps=  748 RMS= 0.96513E-03 Markov E=    -406.3122457     t=   149496.9
Qu      38129 E=     -402.8894051465 steps=  710 RMS= 0.45890E-03 Markov E=    -406.3122457     t=   149499.8
Qu      38130 E=     -407.5063016733 steps=  394 RMS= 0.83285E-03 Markov E=    -406.3122457     t=   149501.0
Qu      38131 E=     -400.8141667236 steps= 1314 RMS= 0.94403E-03 Markov E=    -407.5063017     t=   149507.2
Qu      38132 E=     -397.9747599582 steps=  692 RMS= 0.97224E-03 Markov E=    -407.5063017     t=   149509.9
Qu      38133 E=     -407.5057237203 steps=  811 RMS= 0.86907E-03 Markov E=    -407.5063017     t=   149513.4
Qu      38134 E=     -392.8109009623 steps=  575 RMS= 0.70088E-03 Markov E=    -407.5057237     t=   149515.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38135  did not converge
Qu      38135 E=     -407.4594542107 steps=  985 RMS= 0.17371E-01 Markov E=    -407.5057237     t=   149520.0
Qu      38136 E=     -403.4366584354 steps=  605 RMS= 0.97932E-03 Markov E=    -407.4594542     t=   149522.2
Qu      38137 E=     -403.4369494281 steps=  861 RMS= 0.59682E-03 Markov E=    -407.4594542     t=   149526.0
Qu      38138 E=     -393.1506499428 steps=  714 RMS= 0.81194E-03 Markov E=    -407.4594542     t=   149529.0
Qu      38139 E=     -403.4368472417 steps=  506 RMS= 0.96769E-03 Markov E=    -407.4594542     t=   149530.8
Qu      38140 E=     -387.4529475297 steps=  664 RMS= 0.75679E-03 Markov E=    -403.4368472     t=   149533.4
Qu      38141 E=     -394.6376309077 steps=  618 RMS= 0.98154E-03 Markov E=    -403.4368472     t=   149535.8
Qu      38142 E=     -402.8894059066 steps=  654 RMS= 0.86903E-03 Markov E=    -403.4368472     t=   149538.5
Qu      38143 E=     -403.4474229527 steps=  582 RMS= 0.90952E-03 Markov E=    -403.4368472     t=   149540.7
Qu      38144 E=     -403.4473167710 steps=  740 RMS= 0.76746E-03 Markov E=    -403.4474230     t=   149543.7
Qu      38145 E=     -380.7595124074 steps=  764 RMS= 0.67340E-03 Markov E=    -403.4473168     t=   149546.9
Qu      38146 E=     -380.3470593211 steps=  591 RMS= 0.92895E-03 Markov E=    -403.4473168     t=   149549.1
Qu      38147 E=     -403.4287149000 steps=  682 RMS= 0.95146E-03 Markov E=    -403.4473168     t=   149551.8
Qu      38148 E=     -403.4368313144 steps=  412 RMS= 0.87670E-03 Markov E=    -403.4287149     t=   149553.1
Qu      38149 E=     -403.4370000740 steps=  574 RMS= 0.81047E-03 Markov E=    -403.4368313     t=   149555.2
Qu      38150 E=     -399.1349394379 steps=  525 RMS= 0.96001E-03 Markov E=    -403.4370001     t=   149557.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      38151 E=     -407.5066437468 steps=  666 RMS= 0.95891E-03 Markov E=    -403.4370001     t=   149559.7
Qu      38152 E=     -395.8788626665 steps=  790 RMS= 0.67921E-03 Markov E=    -407.5066437     t=   149563.0
Qu      38153 E=     -406.3122755797 steps=  437 RMS= 0.95314E-03 Markov E=    -407.5066437     t=   149564.3
Qu      38154 E=     -403.4368540714 steps=  555 RMS= 0.98388E-03 Markov E=    -407.5066437     t=   149566.3
Qu      38155 E=     -403.4368331668 steps=  444 RMS= 0.99683E-03 Markov E=    -407.5066437     t=   149567.8
Qu      38156 E=     -399.0418022735 steps=  470 RMS= 0.67586E-03 Markov E=    -407.5066437     t=   149569.3
Qu      38157 E=     -399.0417432648 steps=  668 RMS= 0.92841E-03 Markov E=    -407.5066437     t=   149572.0
Qu      38158 E=     -405.2394608883 steps=  381 RMS= 0.85642E-03 Markov E=    -407.5066437     t=   149573.1
Qu      38159 E=     -407.5063029569 steps=  340 RMS= 0.99565E-03 Markov E=    -407.5066437     t=   149574.1
Qu      38160 E=     -396.7007956844 steps=  455 RMS= 0.90245E-03 Markov E=    -407.5063030     t=   149575.5
WARNING - Quench   38161  did not converge
Qu      38161 E=   557897.2949723032 steps=10000 RMS=  1.1826     Markov E=    -407.5063030     t=   149631.8
Qu      38162 E=     -403.4368423643 steps=  455 RMS= 0.97223E-03 Markov E=    -407.5063030     t=   149633.3
Qu      38163 E=     -400.8141494504 steps=  466 RMS= 0.93290E-03 Markov E=    -407.5063030     t=   149634.8
Qu      38164 E=     -399.5794050964 steps=  425 RMS= 0.86836E-03 Markov E=    -407.5063030     t=   149636.1
WARNING - Quench   38165  did not converge
Qu      38165 E=   418358.8007956719 steps=10000 RMS= 0.19348E-01 Markov E=    -407.5063030     t=   149691.9
Qu      38166 E=   147604.2630346724 steps= 3738 RMS= 0.86167E-03 Markov E=    -407.5063030     t=   149712.5
Qu      38167 E=     -383.7463443155 steps=  819 RMS= 0.99975E-03 Markov E=    -407.5063030     t=   149716.0
Qu      38168 E=     -386.3441358316 steps=  511 RMS= 0.71778E-03 Markov E=    -407.5063030     t=   149717.7
Qu      38169 E=     -407.6111177286 steps=  443 RMS= 0.98212E-03 Markov E=    -407.5063030     t=   149719.1
Qu      38170 E=     -403.0576007407 steps=  437 RMS= 0.86433E-03 Markov E=    -407.6111177     t=   149720.5
Qu      38171 E=     -407.6115241005 steps=  760 RMS= 0.86968E-03 Markov E=    -407.6111177     t=   149723.5
Qu      38172 E=     -407.6374416916 steps=  653 RMS= 0.95276E-03 Markov E=    -407.6115241     t=   149726.0
Qu      38173 E=     -401.5187455440 steps=  527 RMS= 0.98243E-03 Markov E=    -407.6374417     t=   149727.8
Qu      38174 E=     -407.5063175373 steps=  601 RMS= 0.90265E-03 Markov E=    -401.5187455     t=   149730.1
Qu      38175 E=     -403.4368176823 steps=  691 RMS= 0.96503E-03 Markov E=    -407.5063175     t=   149732.8
WARNING - Quench   38176  did not converge
Qu      38176 E=   943376.7948316457 steps=10000 RMS= 0.73952     Markov E=    -407.5063175     t=   149787.9
Qu      38177 E=     -405.4636166853 steps=  456 RMS= 0.99676E-03 Markov E=    -407.5063175     t=   149789.3
Qu      38178 E=     -397.9750905666 steps=  486 RMS= 0.96441E-03 Markov E=    -407.5063175     t=   149790.9
Qu      38179 E=     -382.2868861071 steps=  697 RMS= 0.96770E-03 Markov E=    -407.5063175     t=   149793.7
Qu      38180 E=   147617.7282383475 steps= 3793 RMS= 0.95724E-03 Markov E=    -407.5063175     t=   149813.6
Qu      38181 E=     -403.4368201029 steps=  501 RMS= 0.98448E-03 Markov E=    -407.5063175     t=   149815.3
Qu      38182 E=     -388.9515094086 steps=  834 RMS= 0.99098E-03 Markov E=    -407.5063175     t=   149818.8
Qu      38183 E=     -388.4485101608 steps=  573 RMS= 0.98515E-03 Markov E=    -407.5063175     t=   149820.9
Qu      38184 E=     -391.1736108008 steps=  435 RMS= 0.84875E-03 Markov E=    -407.5063175     t=   149822.3
Qu      38185 E=     -407.5063019427 steps=  384 RMS= 0.82774E-03 Markov E=    -407.5063175     t=   149823.5
Qu      38186 E=     -399.5470473792 steps=  596 RMS= 0.75745E-03 Markov E=    -407.5063019     t=   149825.7
Qu      38187 E=     -403.4403516441 steps=  716 RMS= 0.88284E-03 Markov E=    -407.5063019     t=   149828.5
Qu      38188 E=     -388.5421687742 steps=  422 RMS= 0.91986E-03 Markov E=    -403.4403516     t=   149829.8
Qu      38189 E=     -390.1115683553 steps=  483 RMS= 0.90785E-03 Markov E=    -403.4403516     t=   149831.4
Qu      38190 E=     -403.4368397987 steps=  536 RMS= 0.98883E-03 Markov E=    -403.4403516     t=   149833.3
Qu      38191 E=     -403.4438814105 steps=  755 RMS= 0.81712E-03 Markov E=    -403.4368398     t=   149836.4
Qu      38192 E=     -403.4368302921 steps=  532 RMS= 0.98691E-03 Markov E=    -403.4438814     t=   149838.2
Qu      38193 E=     -403.4477703424 steps=  674 RMS= 0.84700E-03 Markov E=    -403.4368303     t=   149840.8
Qu      38194 E=     -403.4368564491 steps=  442 RMS= 0.58909E-03 Markov E=    -403.4477703     t=   149842.2
Qu      38195 E=     -403.4438396948 steps=  763 RMS= 0.82041E-03 Markov E=    -403.4368564     t=   149845.3
Qu      38196 E=     -403.4368219747 steps=  427 RMS= 0.96446E-03 Markov E=    -403.4438397     t=   149846.7
Qu      38197 E=     -403.4368363740 steps=  384 RMS= 0.92484E-03 Markov E=    -403.4368220     t=   149847.8
Qu      38198 E=     -403.4368358095 steps=  443 RMS= 0.86459E-03 Markov E=    -403.4368364     t=   149849.2
Qu      38199 E=     -407.5063006277 steps=  624 RMS= 0.96819E-03 Markov E=    -403.4368358     t=   149851.6
Qu      38200 E=     -405.2394666689 steps=  469 RMS= 0.93517E-03 Markov E=    -407.5063006     t=   149853.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      38201 E=     -403.3967402604 steps=  755 RMS= 0.97275E-03 Markov E=    -407.5063006     t=   149856.3
Qu      38202 E=     -387.0887445360 steps=  590 RMS= 0.95575E-03 Markov E=    -407.5063006     t=   149858.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38203  did not converge
Qu      38203 E=  2324468.1210137530 steps= 5235 RMS= 0.91806E-01 Markov E=    -407.5063006     t=   149887.0
Qu      38204 E=     -402.0963774073 steps=  383 RMS= 0.86848E-03 Markov E=    -407.5063006     t=   149888.2
Qu      38205 E=     -394.0598483670 steps=  611 RMS= 0.86063E-03 Markov E=    -407.5063006     t=   149890.4
Qu      38206 E=     -403.4368310940 steps=  604 RMS= 0.95777E-03 Markov E=    -407.5063006     t=   149892.7
Qu      38207 E=     -403.4368389858 steps=  648 RMS= 0.98470E-03 Markov E=    -407.5063006     t=   149895.1
Qu      38208 E=     -403.4368817604 steps=  507 RMS= 0.85269E-03 Markov E=    -407.5063006     t=   149896.9
Qu      38209 E=     -386.5011809386 steps=  713 RMS= 0.70367E-03 Markov E=    -407.5063006     t=   149899.7
Qu      38210 E=     -407.5063066477 steps=  363 RMS= 0.82961E-03 Markov E=    -407.5063006     t=   149900.8
Qu      38211 E=     -403.4369957143 steps=  571 RMS= 0.87450E-03 Markov E=    -407.5063066     t=   149902.9
Qu      38212 E=     -387.4146849535 steps=  739 RMS= 0.77566E-03 Markov E=    -407.5063066     t=   149905.8
Qu      38213 E=     -403.4368271135 steps=  472 RMS= 0.92416E-03 Markov E=    -407.5063066     t=   149907.4
Qu      38214 E=     -403.4466132039 steps=  770 RMS= 0.68648E-03 Markov E=    -407.5063066     t=   149910.5
Qu      38215 E=     -407.5067530296 steps=  671 RMS= 0.88516E-03 Markov E=    -407.5063066     t=   149913.1
Qu      38216 E=     -386.8697100138 steps=  731 RMS= 0.94724E-03 Markov E=    -407.5067530     t=   149916.1
Qu      38217 E=     -379.7565815739 steps=  794 RMS= 0.77576E-03 Markov E=    -407.5067530     t=   149919.4
Qu      38218 E=     -397.6968636932 steps=  544 RMS= 0.89330E-03 Markov E=    -407.5067530     t=   149921.3
Qu      38219 E=     -406.3122586138 steps=  392 RMS= 0.99324E-03 Markov E=    -407.5067530     t=   149922.5
Qu      38220 E=     -392.1652944926 steps=  459 RMS= 0.87393E-03 Markov E=    -407.5067530     t=   149924.0
Qu      38221 E=     -407.5063137945 steps=  381 RMS= 0.87785E-03 Markov E=    -407.5067530     t=   149925.1
Qu      38222 E=     -407.5062890792 steps=  341 RMS= 0.91968E-03 Markov E=    -407.5063138     t=   149926.1
Qu      38223 E=     -403.4368312996 steps=  472 RMS= 0.98407E-03 Markov E=    -407.5062891     t=   149927.6
Qu      38224 E=     -389.0275742927 steps=  731 RMS= 0.89635E-03 Markov E=    -407.5062891     t=   149930.6
Qu      38225 E=     -404.9187060136 steps=  515 RMS= 0.87956E-03 Markov E=    -407.5062891     t=   149932.4
Qu      38226 E=     -407.5063180582 steps=  406 RMS= 0.84926E-03 Markov E=    -407.5062891     t=   149933.6
Qu      38227 E=     -403.4367961192 steps=  712 RMS= 0.90029E-03 Markov E=    -407.5063181     t=   149936.4
Qu      38228 E=     -403.4767477956 steps=  553 RMS= 0.81161E-03 Markov E=    -407.5063181     t=   149938.4
Qu      38229 E=     -405.4636163314 steps=  585 RMS= 0.98049E-03 Markov E=    -407.5063181     t=   149940.6
Qu      38230 E=     -403.4369741433 steps=  691 RMS= 0.66368E-03 Markov E=    -407.5063181     t=   149943.3
Qu      38231 E=     -405.2394730008 steps=  482 RMS= 0.89998E-03 Markov E=    -407.5063181     t=   149945.0
Qu      38232 E=     -404.3782486297 steps=  377 RMS= 0.98266E-03 Markov E=    -407.5063181     t=   149946.1
Qu      38233 E=     -400.8141270067 steps=  812 RMS= 0.98489E-03 Markov E=    -407.5063181     t=   149949.5
Qu      38234 E=     -407.6111070420 steps=  459 RMS= 0.99953E-03 Markov E=    -407.5063181     t=   149951.0
Qu      38235 E=     -394.1357108961 steps=  568 RMS= 0.86485E-03 Markov E=    -407.6111070     t=   149953.0
Qu      38236 E=     -407.6110693270 steps=  301 RMS= 0.90403E-03 Markov E=    -407.6111070     t=   149953.8
Qu      38237 E=     -407.5063217333 steps=  493 RMS= 0.99103E-03 Markov E=    -407.6110693     t=   149955.5
Qu      38238 E=     -407.5063100078 steps=  417 RMS= 0.95868E-03 Markov E=    -407.5063217     t=   149956.8
Qu      38239 E=     -407.5063246274 steps=  369 RMS= 0.54336E-03 Markov E=    -407.5063100     t=   149957.9
Qu      38240 E=     -391.9585815236 steps= 1052 RMS= 0.91369E-03 Markov E=    -407.5063246     t=   149962.6
Qu      38241 E=     -403.0576035402 steps=  511 RMS= 0.99803E-03 Markov E=    -407.5063246     t=   149964.4
Qu      38242 E=     -396.4129861123 steps=  756 RMS= 0.80707E-03 Markov E=    -403.0576035     t=   149967.5
Qu      38243 E=     -403.0577019043 steps=  575 RMS= 0.97565E-03 Markov E=    -403.0576035     t=   149969.6
Qu      38244 E=     2102.8174237054 steps=  553 RMS= 0.92314E-03 Markov E=    -403.0577019     t=   149971.6
Qu      38245 E=     -403.0576076749 steps=  536 RMS= 0.91735E-03 Markov E=    -403.0577019     t=   149973.5
Qu      38246 E=     -398.2524500084 steps=  489 RMS= 0.89914E-03 Markov E=    -403.0576077     t=   149975.2
Qu      38247 E=     -389.6113905816 steps=  470 RMS= 0.95357E-03 Markov E=    -403.0576077     t=   149976.7
Qu      38248 E=     -403.3341396630 steps=  713 RMS= 0.97422E-03 Markov E=    -403.0576077     t=   149979.6
Qu      38249 E=     -407.9838702727 steps=  420 RMS= 0.95327E-03 Markov E=    -403.3341397     t=   149980.9
Qu      38250 E=     -391.2114857202 steps=  714 RMS= 0.92060E-03 Markov E=    -407.9838703     t=   149983.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      38251 E=     -406.4620928173 steps=  505 RMS= 0.96016E-03 Markov E=    -407.9838703     t=   149985.5
Qu      38252 E=     -398.7884201735 steps=  399 RMS= 0.70420E-03 Markov E=    -406.4620928     t=   149986.7
Qu      38253 E=     -386.9382049356 steps=  776 RMS= 0.78275E-03 Markov E=    -406.4620928     t=   149990.0
Qu      38254 E=     -395.7325302508 steps=  550 RMS= 0.81067E-03 Markov E=    -406.4620928     t=   149992.0
Qu      38255 E=     -382.1411243771 steps=  796 RMS= 0.97809E-03 Markov E=    -406.4620928     t=   149995.3
Qu      38256 E=     -385.8341228122 steps=  701 RMS= 0.82311E-03 Markov E=    -406.4620928     t=   149998.1
Qu      38257 E=     -407.9838706565 steps=  455 RMS= 0.85509E-03 Markov E=    -406.4620928     t=   149999.6
Qu      38258 E=     -407.9838471876 steps=  435 RMS= 0.84448E-03 Markov E=    -407.9838707     t=   150001.0
Qu      38259 E=     -395.0252437529 steps=  455 RMS= 0.95642E-03 Markov E=    -407.9838472     t=   150002.4
Qu      38260 E=     -403.3316527678 steps=  460 RMS= 0.82765E-03 Markov E=    -407.9838472     t=   150003.9
Qu      38261 E=     -389.3383044757 steps=  621 RMS= 0.95262E-03 Markov E=    -407.9838472     t=   150006.3
Qu      38262 E=     -387.2070903111 steps=  983 RMS= 0.86612E-03 Markov E=    -407.9838472     t=   150010.7
Qu      38263 E=   147671.6033622200 steps= 3488 RMS= 0.96585E-03 Markov E=    -407.9838472     t=   150029.0
Qu      38264 E=     -403.3316594074 steps=  448 RMS= 0.85263E-03 Markov E=    -407.9838472     t=   150030.4
Qu      38265 E=     -394.3696104921 steps=  571 RMS= 0.92668E-03 Markov E=    -407.9838472     t=   150032.5
Qu      38266 E=     -403.3411689686 steps=  541 RMS= 0.92521E-03 Markov E=    -407.9838472     t=   150034.5
Qu      38267 E=     -403.6366207154 steps=  445 RMS= 0.99210E-03 Markov E=    -407.9838472     t=   150035.9
Qu      38268 E=     -402.3561095599 steps=  536 RMS= 0.90248E-03 Markov E=    -407.9838472     t=   150037.8
Qu      38269 E=     -382.4327554493 steps=  725 RMS= 0.86252E-03 Markov E=    -407.9838472     t=   150040.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38270  did not converge
Qu      38270 E=     -401.7200656946 steps=  993 RMS= 0.68106E-02 Markov E=    -407.9838472     t=   150045.1
Qu      38271 E=     -400.7268858746 steps=  402 RMS= 0.93409E-03 Markov E=    -407.9838472     t=   150046.3
Qu      38272 E=     -407.9838447303 steps=  353 RMS= 0.91894E-03 Markov E=    -407.9838472     t=   150047.3
Qu      38273 E=     -377.7257965544 steps=  571 RMS= 0.83190E-03 Markov E=    -407.9838447     t=   150049.4
Qu      38274 E=     -386.9384166866 steps=  822 RMS= 0.59224E-03 Markov E=    -407.9838447     t=   150052.8
Qu      38275 E=     -400.3077903940 steps=  478 RMS= 0.84747E-03 Markov E=    -407.9838447     t=   150054.4
Qu      38276 E=     -407.9838478135 steps=  744 RMS= 0.93992E-03 Markov E=    -407.9838447     t=   150057.4
Qu      38277 E=     -393.4673902603 steps=  456 RMS= 0.72572E-03 Markov E=    -407.9838478     t=   150058.9
Qu      38278 E=     -407.9838686231 steps=  418 RMS= 0.90232E-03 Markov E=    -407.9838478     t=   150060.2
Qu      38279 E=     -407.7759572422 steps=  344 RMS= 0.87740E-03 Markov E=    -407.9838686     t=   150061.2
Qu      38280 E=     -407.7759873908 steps=  317 RMS= 0.78424E-03 Markov E=    -407.7759572     t=   150062.0
Qu      38281 E=     -388.3784429231 steps=  457 RMS= 0.98900E-03 Markov E=    -407.7759874     t=   150063.5
Qu      38282 E=     -385.0787159319 steps=  657 RMS= 0.90200E-03 Markov E=    -407.7759874     t=   150065.9
Qu      38283 E=     -378.2737315592 steps=  836 RMS= 0.90076E-03 Markov E=    -407.7759874     t=   150069.4
Qu      38284 E=     -399.8911727034 steps=  987 RMS= 0.73128E-03 Markov E=    -407.7759874     t=   150073.6
Qu      38285 E=     -407.7759729202 steps=  376 RMS= 0.91518E-03 Markov E=    -407.7759874     t=   150074.7
Qu      38286 E=     -407.7759795026 steps=  386 RMS= 0.87786E-03 Markov E=    -407.7759729     t=   150075.9
Qu      38287 E=     -405.5406978421 steps=  444 RMS= 0.82947E-03 Markov E=    -407.7759795     t=   150077.3
Qu      38288 E=     -407.7759649993 steps=  367 RMS= 0.86440E-03 Markov E=    -407.7759795     t=   150078.3
Qu      38289 E=     -396.8663338845 steps=  819 RMS= 0.69928E-03 Markov E=    -407.7759650     t=   150081.8
Qu      38290 E=     -400.1211475068 steps=  504 RMS= 0.85533E-03 Markov E=    -407.7759650     t=   150083.5
Qu      38291 E=     -407.7759984659 steps=  368 RMS= 0.70212E-03 Markov E=    -407.7759650     t=   150084.5
Qu      38292 E=     -394.1356067525 steps=  741 RMS= 0.83286E-03 Markov E=    -407.7759985     t=   150087.5
Qu      38293 E=     -400.1217101368 steps=  682 RMS= 0.87620E-03 Markov E=    -407.7759985     t=   150090.2
Qu      38294 E=     -386.5130058866 steps=  521 RMS= 0.95394E-03 Markov E=    -407.7759985     t=   150092.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38295  did not converge
Qu      38295 E=   557869.4950378316 steps= 4741 RMS= 0.75156E-02 Markov E=    -407.7759985     t=   150117.6
Qu      38296 E=     -404.6575493250 steps=  439 RMS= 0.97229E-03 Markov E=    -407.7759985     t=   150119.0
Qu      38297 E=     -397.8262839921 steps=  779 RMS= 0.85386E-03 Markov E=    -404.6575493     t=   150122.1
Qu      38298 E=     -404.6575532140 steps=  415 RMS= 0.93226E-03 Markov E=    -404.6575493     t=   150123.5
Qu      38299 E=     -400.7269138835 steps=  418 RMS= 0.97505E-03 Markov E=    -404.6575532     t=   150124.8
Qu      38300 E=     -401.4844993536 steps=  455 RMS= 0.66760E-03 Markov E=    -404.6575532     t=   150126.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      38301 E=     -401.6219429153 steps=  532 RMS= 0.91995E-03 Markov E=    -404.6575532     t=   150128.2
Qu      38302 E=     -405.8394898249 steps=  355 RMS= 0.98997E-03 Markov E=    -404.6575532     t=   150129.2
Qu      38303 E=     -393.3567797060 steps=  750 RMS= 0.80741E-03 Markov E=    -405.8394898     t=   150132.2
Qu      38304 E=     -405.8394753160 steps=  357 RMS= 0.81887E-03 Markov E=    -405.8394898     t=   150133.3
Qu      38305 E=     -389.5145326259 steps=  878 RMS= 0.66448E-03 Markov E=    -405.8394753     t=   150137.0
Qu      38306 E=     -405.8394673325 steps=  352 RMS= 0.99332E-03 Markov E=    -405.8394753     t=   150138.0
Qu      38307 E=     -401.4844866906 steps=  435 RMS= 0.97969E-03 Markov E=    -405.8394673     t=   150139.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38308  did not converge
Qu      38308 E=   147616.8218033853 steps= 4202 RMS= 0.16815E-02 Markov E=    -405.8394673     t=   150161.8
Qu      38309 E=     -401.4887754464 steps=  625 RMS= 0.98778E-03 Markov E=    -405.8394673     t=   150164.2
Qu      38310 E=     -395.4192504529 steps=  475 RMS= 0.97479E-03 Markov E=    -405.8394673     t=   150165.7
Qu      38311 E=     -395.7988729923 steps=  423 RMS= 0.89514E-03 Markov E=    -405.8394673     t=   150167.0
Qu      38312 E=     -393.3566724300 steps=  521 RMS= 0.90450E-03 Markov E=    -405.8394673     t=   150168.9
Qu      38313 E=     -401.4926143807 steps=  984 RMS= 0.92548E-03 Markov E=    -405.8394673     t=   150173.1
Qu      38314 E=     -405.8403771251 steps=  739 RMS= 0.95366E-03 Markov E=    -405.8394673     t=   150176.1
Qu      38315 E=     -401.4844956165 steps=  465 RMS= 0.93187E-03 Markov E=    -405.8403771     t=   150177.6
Qu      38316 E=     -397.3366713612 steps=  370 RMS= 0.80156E-03 Markov E=    -405.8403771     t=   150178.7
Qu      38317 E=     -401.4844729351 steps=  402 RMS= 0.94164E-03 Markov E=    -405.8403771     t=   150179.9
Qu      38318 E=     -385.0149749483 steps=  504 RMS= 0.94667E-03 Markov E=    -405.8403771     t=   150181.6
Qu      38319 E=     -396.3223708539 steps=  422 RMS= 0.92225E-03 Markov E=    -405.8403771     t=   150182.8
Qu      38320 E=     -388.5191469652 steps=  647 RMS= 0.98688E-03 Markov E=    -405.8403771     t=   150185.3
Qu      38321 E=     -395.2621970448 steps=  841 RMS= 0.66616E-03 Markov E=    -405.8403771     t=   150188.8
Qu      38322 E=     -405.8404758693 steps=  881 RMS= 0.65805E-03 Markov E=    -405.8403771     t=   150192.5
Qu      38323 E=     -385.9904243502 steps=  661 RMS= 0.94843E-03 Markov E=    -405.8404759     t=   150195.1
Qu      38324 E=     -396.8642504369 steps=  390 RMS= 0.99544E-03 Markov E=    -405.8404759     t=   150196.3
Qu      38325 E=     -405.8394411186 steps=  326 RMS= 0.79073E-03 Markov E=    -405.8404759     t=   150197.2
Qu      38326 E=     -387.5651033834 steps=  479 RMS= 0.97489E-03 Markov E=    -405.8394411     t=   150198.8
Qu      38327 E=   147617.6323319195 steps= 4165 RMS= 0.83607E-03 Markov E=    -405.8394411     t=   150220.8
Qu      38328 E=     -396.4440522211 steps=  526 RMS= 0.94332E-03 Markov E=    -405.8394411     t=   150222.7
Qu      38329 E=     -393.3566930840 steps=  504 RMS= 0.98360E-03 Markov E=    -405.8394411     t=   150224.4
Qu      38330 E=     -404.6575392980 steps=  446 RMS= 0.91043E-03 Markov E=    -405.8394411     t=   150225.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38331  did not converge
Qu      38331 E=  1687968.4257745050 steps= 9385 RMS= 0.12313E-01 Markov E=    -405.8394411     t=   150277.2
Qu      38332 E=     -397.8140798142 steps=  552 RMS= 0.86826E-03 Markov E=    -405.8394411     t=   150279.2
Qu      38333 E=     -401.4844928878 steps=  430 RMS= 0.90679E-03 Markov E=    -405.8394411     t=   150280.5
Qu      38334 E=     -391.5385012923 steps=  516 RMS= 0.93032E-03 Markov E=    -405.8394411     t=   150282.3
Qu      38335 E=     -393.3608550026 steps=  778 RMS= 0.91875E-03 Markov E=    -405.8394411     t=   150285.5
Qu      38336 E=     -405.8394701610 steps=  343 RMS= 0.71526E-03 Markov E=    -405.8394411     t=   150286.4
Qu      38337 E=     -405.8780236400 steps=  821 RMS= 0.96158E-03 Markov E=    -405.8394702     t=   150289.9
Qu      38338 E=     -401.4884366099 steps=  448 RMS= 0.90777E-03 Markov E=    -405.8780236     t=   150291.3
Qu      38339 E=     -401.4887674441 steps=  680 RMS= 0.76945E-03 Markov E=    -405.8780236     t=   150294.0
Qu      38340 E=     -401.4844746809 steps=  505 RMS= 0.91754E-03 Markov E=    -405.8780236     t=   150295.8
Qu      38341 E=     -403.7931298378 steps=  521 RMS= 0.98613E-03 Markov E=    -405.8780236     t=   150297.6
Qu      38342 E=     -403.7931187558 steps=  342 RMS= 0.79339E-03 Markov E=    -403.7931298     t=   150298.6
Qu      38343 E=     -403.9038533260 steps=  364 RMS= 0.95177E-03 Markov E=    -403.7931188     t=   150299.6
Qu      38344 E=     -392.8698397243 steps=  712 RMS= 0.90508E-03 Markov E=    -403.9038533     t=   150302.5
Qu      38345 E=     -405.9719047430 steps=  364 RMS= 0.89970E-03 Markov E=    -403.9038533     t=   150303.6
Qu      38346 E=     -405.9718770374 steps=  397 RMS= 0.85691E-03 Markov E=    -405.9719047     t=   150304.8
Qu      38347 E=     -393.5876846664 steps=  460 RMS= 0.86649E-03 Markov E=    -405.9718770     t=   150306.3
Qu      38348 E=     -404.8048473637 steps=  453 RMS= 0.95640E-03 Markov E=    -405.9718770     t=   150307.8
Qu      38349 E=     2974.9975663437 steps=  808 RMS= 0.81973E-03 Markov E=    -405.9718770     t=   150311.1
Qu      38350 E=     -387.9955195498 steps=  598 RMS= 0.97075E-03 Markov E=    -405.9718770     t=   150313.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      38351 E=     -398.3410458723 steps=  495 RMS= 0.91144E-03 Markov E=    -405.9718770     t=   150315.0
Qu      38352 E=     -398.0552920046 steps=  455 RMS= 0.88102E-03 Markov E=    -405.9718770     t=   150316.5
Qu      38353 E=     -398.0553206870 steps=  508 RMS= 0.75155E-03 Markov E=    -405.9718770     t=   150318.3
Qu      38354 E=     -405.9719149378 steps=  610 RMS= 0.99278E-03 Markov E=    -405.9718770     t=   150320.6
Qu      38355 E=     -388.0099674151 steps=  855 RMS= 0.90269E-03 Markov E=    -405.9719149     t=   150324.2
Qu      38356 E=     -401.6991038088 steps=  447 RMS= 0.93377E-03 Markov E=    -405.9719149     t=   150325.6
Qu      38357 E=     -395.4890397538 steps=  485 RMS= 0.95854E-03 Markov E=    -405.9719149     t=   150327.2
Qu      38358 E=     -405.9719004448 steps=  363 RMS= 0.95437E-03 Markov E=    -405.9719149     t=   150328.2
WARNING - Quench   38359  did not converge
Qu      38359 E=   940720.2062654099 steps=10000 RMS= 0.21374     Markov E=    -405.9719004     t=   150383.0
Qu      38360 E=     -395.1897827667 steps=  717 RMS= 0.95410E-03 Markov E=    -405.9719004     t=   150385.9
Qu      38361 E=     -392.6187127219 steps=  510 RMS= 0.88987E-03 Markov E=    -405.9719004     t=   150387.7
Qu      38362 E=     -397.4287002405 steps=  386 RMS= 0.96968E-03 Markov E=    -405.9719004     t=   150388.8
Qu      38363 E=     -395.1898370024 steps=  529 RMS= 0.98055E-03 Markov E=    -405.9719004     t=   150390.7
Qu      38364 E=     -391.2287311852 steps=  706 RMS= 0.84191E-03 Markov E=    -405.9719004     t=   150393.6
Qu      38365 E=     -400.8149730881 steps=  427 RMS= 0.97374E-03 Markov E=    -405.9719004     t=   150394.9
Qu      38366 E=     -390.1098461393 steps=  726 RMS= 0.89814E-03 Markov E=    -405.9719004     t=   150397.9
Qu      38367 E=     -401.6991071291 steps=  415 RMS= 0.81668E-03 Markov E=    -405.9719004     t=   150399.1
Qu      38368 E=     -405.9719171201 steps=  443 RMS= 0.88103E-03 Markov E=    -405.9719004     t=   150400.6
Qu      38369 E=     3270.8488213218 steps=  911 RMS= 0.55882E-03 Markov E=    -405.9719171     t=   150404.5
Qu      38370 E=     -395.4890075889 steps=  411 RMS= 0.88405E-03 Markov E=    -405.9719171     t=   150405.7
Qu      38371 E=     -386.8942421926 steps=  674 RMS= 0.85061E-03 Markov E=    -405.9719171     t=   150408.4
Qu      38372 E=     -393.5876193545 steps=  638 RMS= 0.70757E-03 Markov E=    -405.9719171     t=   150410.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38373  did not converge
Qu      38373 E=   374110.1557692987 steps= 7083 RMS= 0.12302E-01 Markov E=    -405.9719171     t=   150449.5
Qu      38374 E=     -398.5643042802 steps=  607 RMS= 0.94015E-03 Markov E=    -405.9719171     t=   150451.8
Qu      38375 E=     -398.0552911606 steps=  480 RMS= 0.97717E-03 Markov E=    -405.9719171     t=   150453.4
Qu      38376 E=     -398.0552989181 steps=  504 RMS= 0.98809E-03 Markov E=    -405.9719171     t=   150455.2
WARNING - Quench   38377  did not converge
Qu      38377 E=  1061138.3047038700 steps=10000 RMS= 0.98483E-01 Markov E=    -405.9719171     t=   150510.1
Qu      38378 E=     -401.6991015533 steps=  521 RMS= 0.87134E-03 Markov E=    -405.9719171     t=   150511.9
Qu      38379 E=     -401.6991086458 steps=  434 RMS= 0.99966E-03 Markov E=    -405.9719171     t=   150513.2
Qu      38380 E=     -402.3910662177 steps=  701 RMS= 0.87078E-03 Markov E=    -405.9719171     t=   150516.0
Qu      38381 E=     -397.5736565082 steps= 1132 RMS= 0.88341E-03 Markov E=    -402.3910662     t=   150521.1
Qu      38382 E=     -386.3244351348 steps=  542 RMS= 0.98864E-03 Markov E=    -402.3910662     t=   150523.0
Qu      38383 E=     -403.8472900144 steps=  474 RMS= 0.87434E-03 Markov E=    -402.3910662     t=   150524.6
Qu      38384 E=     -403.8472913389 steps=  393 RMS= 0.89711E-03 Markov E=    -403.8472900     t=   150525.7
Qu      38385 E=     -391.3095216090 steps=  671 RMS= 0.97007E-03 Markov E=    -403.8472913     t=   150528.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38386  did not converge
Qu      38386 E=   390547.6958801029 steps= 6768 RMS= 0.10452E-01 Markov E=    -403.8472913     t=   150564.8
Qu      38387 E=     -403.8473174561 steps=  591 RMS= 0.95170E-03 Markov E=    -403.8472913     t=   150567.0
Qu      38388 E=     -403.8473141941 steps=  582 RMS= 0.92550E-03 Markov E=    -403.8473175     t=   150569.2
Qu      38389 E=     -407.9223541778 steps=  540 RMS= 0.94972E-03 Markov E=    -403.8473142     t=   150571.1
Qu      38390 E=     -403.8472941386 steps=  442 RMS= 0.99073E-03 Markov E=    -407.9223542     t=   150572.6
Qu      38391 E=     -408.1213162288 steps=  530 RMS= 0.83422E-03 Markov E=    -407.9223542     t=   150574.5
Qu      38392 E=     -408.1213048008 steps=  429 RMS= 0.73393E-03 Markov E=    -408.1213162     t=   150575.9
Qu      38393 E=     -408.1212971524 steps=  367 RMS= 0.72905E-03 Markov E=    -408.1213048     t=   150576.9
Qu      38394 E=     -392.7577207570 steps=  615 RMS= 0.80606E-03 Markov E=    -408.1212972     t=   150579.3
Qu      38395 E=     -408.1212691824 steps=  367 RMS= 0.82563E-03 Markov E=    -408.1212972     t=   150580.3
Qu      38396 E=     -403.5653204398 steps=  476 RMS= 0.93880E-03 Markov E=    -408.1212692     t=   150581.9
Qu      38397 E=     -408.1212935431 steps=  406 RMS= 0.94882E-03 Markov E=    -408.1212692     t=   150583.1
Qu      38398 E=     -403.5653151499 steps=  755 RMS= 0.62494E-03 Markov E=    -408.1212935     t=   150586.2
Qu      38399 E=     -396.7258667110 steps=  603 RMS= 0.77508E-03 Markov E=    -408.1212935     t=   150588.5
Qu      38400 E=     -405.7783830601 steps=  579 RMS= 0.95078E-03 Markov E=    -408.1212935     t=   150590.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      38401 E=     -375.1361647865 steps=  884 RMS= 0.83033E-03 Markov E=    -408.1212935     t=   150594.5
Qu      38402 E=     -408.1213030443 steps=  376 RMS= 0.98656E-03 Markov E=    -408.1212935     t=   150595.6
Qu      38403 E=     -384.3624862326 steps=  669 RMS= 0.65408E-03 Markov E=    -408.1213030     t=   150598.2
Qu      38404 E=     -403.5653159092 steps=  504 RMS= 0.99117E-03 Markov E=    -408.1213030     t=   150599.9
Qu      38405 E=     -408.1212749138 steps=  341 RMS= 0.97997E-03 Markov E=    -408.1213030     t=   150600.9
Qu      38406 E=     -403.5652701569 steps=  490 RMS= 0.99007E-03 Markov E=    -408.1212749     t=   150602.6
Qu      38407 E=     -404.0356459426 steps=  403 RMS= 0.95012E-03 Markov E=    -408.1212749     t=   150603.8
Qu      38408 E=   147614.2397773981 steps= 3819 RMS= 0.98674E-03 Markov E=    -408.1212749     t=   150624.0
Qu      38409 E=     -403.5653233188 steps=  460 RMS= 0.97314E-03 Markov E=    -408.1212749     t=   150625.5
Qu      38410 E=     -408.1212722691 steps=  297 RMS= 0.93506E-03 Markov E=    -408.1212749     t=   150626.3
Qu      38411 E=     -391.1001644652 steps=  947 RMS= 0.65733E-03 Markov E=    -408.1212723     t=   150630.3
Qu      38412 E=     -408.1212969626 steps=  353 RMS= 0.89887E-03 Markov E=    -408.1212723     t=   150631.3
Qu      38413 E=     -394.4777734985 steps=  507 RMS= 0.79640E-03 Markov E=    -408.1212970     t=   150633.1
Qu      38414 E=     -400.5444795700 steps=  858 RMS= 0.83027E-03 Markov E=    -408.1212970     t=   150636.7
Qu      38415 E=     -403.5666528252 steps=  671 RMS= 0.90746E-03 Markov E=    -408.1212970     t=   150639.3
Qu      38416 E=     -404.0356257005 steps=  388 RMS= 0.98711E-03 Markov E=    -408.1212970     t=   150640.4
Qu      38417 E=     -392.8288562831 steps=  617 RMS= 0.94078E-03 Markov E=    -408.1212970     t=   150642.7
Qu      38418 E=     -408.1213137328 steps=  411 RMS= 0.89287E-03 Markov E=    -408.1212970     t=   150644.0
Qu      38419 E=     -403.5653083982 steps=  402 RMS= 0.90905E-03 Markov E=    -408.1213137     t=   150645.2
Qu      38420 E=     -394.4777548329 steps=  415 RMS= 0.96310E-03 Markov E=    -408.1213137     t=   150646.5
Qu      38421 E=     -403.5655055013 steps=  703 RMS= 0.85612E-03 Markov E=    -408.1213137     t=   150649.2
Qu      38422 E=     -408.1213044666 steps=  414 RMS= 0.87879E-03 Markov E=    -408.1213137     t=   150650.5
Qu      38423 E=     -395.3744782349 steps=  908 RMS= 0.93613E-03 Markov E=    -408.1213045     t=   150654.4
Qu      38424 E=     -408.1212989186 steps=  491 RMS= 0.97697E-03 Markov E=    -408.1213045     t=   150656.1
Qu      38425 E=     -394.4707366936 steps=  921 RMS= 0.90215E-03 Markov E=    -408.1212989     t=   150660.1
Qu      38426 E=     -400.5243990050 steps=  588 RMS= 0.90927E-03 Markov E=    -408.1212989     t=   150662.3
Qu      38427 E=     -398.8862652030 steps=  425 RMS= 0.86574E-03 Markov E=    -408.1212989     t=   150663.7
Qu      38428 E=     -408.1212795029 steps=  326 RMS= 0.90347E-03 Markov E=    -408.1212989     t=   150664.6
Qu      38429 E=     -408.1212974369 steps=  435 RMS= 0.95746E-03 Markov E=    -408.1212795     t=   150666.0
Qu      38430 E=     -399.4205230280 steps=  557 RMS= 0.98879E-03 Markov E=    -408.1212974     t=   150668.0
Qu      38431 E=     -403.5794097775 steps=  504 RMS= 0.92974E-03 Markov E=    -408.1212974     t=   150669.8
Qu      38432 E=     -404.1550704670 steps=  426 RMS= 0.78232E-03 Markov E=    -403.5794098     t=   150671.1
Qu      38433 E=     -396.3972048861 steps=  700 RMS= 0.93868E-03 Markov E=    -404.1550705     t=   150673.9
Qu      38434 E=     -400.0514494413 steps=  511 RMS= 0.97235E-03 Markov E=    -404.1550705     t=   150675.7
Qu      38435 E=     -391.2677082661 steps=  811 RMS= 0.98405E-03 Markov E=    -404.1550705     t=   150679.0
Qu      38436 E=     -404.0374979204 steps=  354 RMS= 0.95147E-03 Markov E=    -404.1550705     t=   150680.0
Qu      38437 E=     -391.7796079713 steps=  818 RMS= 0.55100E-03 Markov E=    -404.0374979     t=   150683.4
Qu      38438 E=     -404.0375166603 steps=  410 RMS= 0.89706E-03 Markov E=    -404.0374979     t=   150684.6
Qu      38439 E=     -396.1374325457 steps=  435 RMS= 0.79448E-03 Markov E=    -404.0375167     t=   150685.9
Qu      38440 E=     -396.1374514512 steps=  452 RMS= 0.99716E-03 Markov E=    -404.0375167     t=   150687.4
Qu      38441 E=     -404.0375028834 steps=  386 RMS= 0.99125E-03 Markov E=    -404.0375167     t=   150688.5
Qu      38442 E=     -404.1550861037 steps=  377 RMS= 0.87395E-03 Markov E=    -404.0375029     t=   150689.6
Qu      38443 E=     -398.3472856683 steps=  558 RMS= 0.54319E-03 Markov E=    -404.1550861     t=   150691.6
Qu      38444 E=     -400.0514663430 steps=  594 RMS= 0.96498E-03 Markov E=    -404.1550861     t=   150693.8
Qu      38445 E=     -391.9261894080 steps=  598 RMS= 0.80130E-03 Markov E=    -404.1550861     t=   150696.0
WARNING - Quench   38446  did not converge
Qu      38446 E=   609774.7087027169 steps=10000 RMS= 0.76411E-02 Markov E=    -404.1550861     t=   150751.6
Qu      38447 E=     -391.9474809124 steps=  801 RMS= 0.90438E-03 Markov E=    -404.1550861     t=   150754.9
Qu      38448 E=     -396.3814444423 steps=  475 RMS= 0.58745E-03 Markov E=    -404.1550861     t=   150756.5
Qu      38449 E=     -394.3154871867 steps=  769 RMS= 0.78458E-03 Markov E=    -404.1550861     t=   150759.7
Qu      38450 E=     -396.3814237505 steps=  693 RMS= 0.81852E-03 Markov E=    -404.1550861     t=   150762.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      38451 E=     -396.3814530009 steps=  443 RMS= 0.94242E-03 Markov E=    -404.1550861     t=   150763.8
Qu      38452 E=     -404.1550275777 steps=  341 RMS= 0.97130E-03 Markov E=    -404.1550861     t=   150764.8
Qu      38453 E=     -383.5749331381 steps=  889 RMS= 0.99065E-03 Markov E=    -404.1550276     t=   150768.6
Qu      38454 E=     -391.9261322251 steps=  536 RMS= 0.93514E-03 Markov E=    -404.1550276     t=   150770.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38455  did not converge
Qu      38455 E=     -391.7206693598 steps=  978 RMS= 0.66051E-02 Markov E=    -404.1550276     t=   150775.1
Qu      38456 E=     -396.3814433217 steps=  874 RMS= 0.82762E-03 Markov E=    -404.1550276     t=   150778.8
Qu      38457 E=     -402.8830581777 steps=  646 RMS= 0.73785E-03 Markov E=    -404.1550276     t=   150781.3
Qu      38458 E=     -389.3172336757 steps=  859 RMS= 0.78990E-03 Markov E=    -402.8830582     t=   150785.0
Qu      38459 E=     -404.1550831175 steps=  394 RMS= 0.90096E-03 Markov E=    -402.8830582     t=   150786.2
Qu      38460 E=     -386.3648533886 steps=  809 RMS= 0.87896E-03 Markov E=    -404.1550831     t=   150789.6
Qu      38461 E=     -396.3814775760 steps=  462 RMS= 0.85652E-03 Markov E=    -404.1550831     t=   150791.1
Qu      38462 E=     -404.1550755233 steps=  481 RMS= 0.84797E-03 Markov E=    -404.1550831     t=   150792.7
Qu      38463 E=     -396.3814633048 steps=  486 RMS= 0.91081E-03 Markov E=    -404.1550755     t=   150794.3
Qu      38464 E=     -396.1374295946 steps=  380 RMS= 0.98462E-03 Markov E=    -404.1550755     t=   150795.4
Qu      38465 E=     -388.2472716445 steps=  519 RMS= 0.87259E-03 Markov E=    -404.1550755     t=   150797.2
Qu      38466 E=     -389.6408732556 steps=  440 RMS= 0.79399E-03 Markov E=    -404.1550755     t=   150798.5
Qu      38467 E=     -404.1550581517 steps=  351 RMS= 0.88301E-03 Markov E=    -404.1550755     t=   150799.4
Qu      38468 E=     -397.5736542641 steps=  685 RMS= 0.61704E-03 Markov E=    -404.1550582     t=   150801.7
Qu      38469 E=     -404.1550760265 steps=  339 RMS= 0.98057E-03 Markov E=    -404.1550582     t=   150802.6
Qu      38470 E=     -404.1550797224 steps=  344 RMS= 0.78450E-03 Markov E=    -404.1550760     t=   150803.5
Qu      38471 E=     -404.1549889804 steps=  420 RMS= 0.99050E-03 Markov E=    -404.1550797     t=   150804.7
Qu      38472 E=     -396.3813358107 steps=  764 RMS= 0.99721E-03 Markov E=    -404.1549890     t=   150807.3
Qu      38473 E=     -393.6273216416 steps=  432 RMS= 0.89162E-03 Markov E=    -404.1549890     t=   150808.6
Qu      38474 E=     -402.8830326062 steps=  797 RMS= 0.94252E-03 Markov E=    -404.1549890     t=   150811.4
Qu      38475 E=     -402.8830739037 steps=  597 RMS= 0.99444E-03 Markov E=    -402.8830326     t=   150813.3
Qu      38476 E=     -402.8830223839 steps=  378 RMS= 0.95787E-03 Markov E=    -402.8830739     t=   150814.3
Qu      38477 E=     -395.0818636305 steps=  389 RMS= 0.93796E-03 Markov E=    -402.8830224     t=   150815.3
Qu      38478 E=     -402.8830566825 steps=  483 RMS= 0.77028E-03 Markov E=    -402.8830224     t=   150816.8
Qu      38479 E=     -395.0818794416 steps=  522 RMS= 0.89027E-03 Markov E=    -402.8830567     t=   150818.3
Qu      38480 E=     -402.8830670444 steps=  359 RMS= 0.74111E-03 Markov E=    -402.8830567     t=   150819.3
Qu      38481 E=     -401.9001395462 steps=  439 RMS= 0.89865E-03 Markov E=    -402.8830670     t=   150820.5
Qu      38482 E=     -402.8830546627 steps=  384 RMS= 0.95028E-03 Markov E=    -402.8830670     t=   150821.5
WARNING - Quench   38483  did not converge
Qu      38483 E=  1029146.1925077990 steps=10000 RMS=  1.7199     Markov E=    -402.8830547     t=   150866.2
Qu      38484 E=     -402.8830578277 steps=  446 RMS= 0.81787E-03 Markov E=    -402.8830547     t=   150867.5
Qu      38485 E=     -402.8830775425 steps=  740 RMS= 0.77151E-03 Markov E=    -402.8830578     t=   150870.0
Qu      38486 E=     -391.6801729082 steps=  776 RMS= 0.85733E-03 Markov E=    -402.8830775     t=   150872.7
Qu      38487 E=     -402.8830826732 steps=  384 RMS= 0.88328E-03 Markov E=    -402.8830775     t=   150873.7
Qu      38488 E=     -400.5366611012 steps=  976 RMS= 0.80442E-03 Markov E=    -402.8830827     t=   150877.3
Qu      38489 E=     -384.7709976965 steps=  739 RMS= 0.80294E-03 Markov E=    -402.8830827     t=   150879.7
Qu      38490 E=     -402.8830445793 steps=  363 RMS= 0.92846E-03 Markov E=    -402.8830827     t=   150880.7
Qu      38491 E=     -393.9667436070 steps=  635 RMS= 0.98389E-03 Markov E=    -402.8830446     t=   150882.8
Qu      38492 E=     -404.1550746259 steps=  568 RMS= 0.98798E-03 Markov E=    -402.8830446     t=   150884.6
Qu      38493 E=     -405.1997038002 steps=  379 RMS= 0.99953E-03 Markov E=    -404.1550746     t=   150885.6
Qu      38494 E=     -405.1997094458 steps=  436 RMS= 0.79676E-03 Markov E=    -405.1997038     t=   150886.8
Qu      38495 E=     -397.4783377627 steps=  519 RMS= 0.96029E-03 Markov E=    -405.1997094     t=   150888.4
Qu      38496 E=     -405.1996844291 steps=  401 RMS= 0.81214E-03 Markov E=    -405.1997094     t=   150889.5
Qu      38497 E=     -405.0766943091 steps=  463 RMS= 0.92439E-03 Markov E=    -405.1996844     t=   150890.8
Qu      38498 E=     -390.6059348119 steps=  529 RMS= 0.93246E-03 Markov E=    -405.0766943     t=   150892.5
Qu      38499 E=     -397.1228425435 steps=  539 RMS= 0.66552E-03 Markov E=    -405.0766943     t=   150894.1
Qu      38500 E=     -397.4783293373 steps=  769 RMS= 0.89381E-03 Markov E=    -405.0766943     t=   150896.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      38501 E=     -394.7323870729 steps=  658 RMS= 0.83597E-03 Markov E=    -405.0766943     t=   150899.0
Qu      38502 E=     -392.8475645420 steps=  830 RMS= 0.86810E-03 Markov E=    -405.0766943     t=   150901.8
Qu      38503 E=     -405.0766775839 steps=  379 RMS= 0.97604E-03 Markov E=    -405.0766943     t=   150902.8
Qu      38504 E=     -399.4401877776 steps=  497 RMS= 0.96730E-03 Markov E=    -405.0766776     t=   150904.3
Qu      38505 E=     -397.3699166716 steps=  694 RMS= 0.86652E-03 Markov E=    -405.0766776     t=   150906.6
Qu      38506 E=     -405.0766714341 steps=  379 RMS= 0.99058E-03 Markov E=    -405.0766776     t=   150907.6
Qu      38507 E=     -395.2862529178 steps=  837 RMS= 0.92341E-03 Markov E=    -405.0766714     t=   150910.4
Qu      38508 E=     -405.0767125076 steps=  336 RMS= 0.93199E-03 Markov E=    -405.0766714     t=   150911.3
Qu      38509 E=     -405.1997202162 steps=  468 RMS= 0.74992E-03 Markov E=    -405.0767125     t=   150912.7
Qu      38510 E=     -401.1486584412 steps=  408 RMS= 0.98760E-03 Markov E=    -405.1997202     t=   150913.8
Qu      38511 E=     -405.1997117422 steps=  333 RMS= 0.78215E-03 Markov E=    -405.1997202     t=   150914.6
Qu      38512 E=     2105.7126701638 steps=  770 RMS= 0.93441E-03 Markov E=    -405.1997117     t=   150917.3
Qu      38513 E=     -396.1085974443 steps=  471 RMS= 0.97933E-03 Markov E=    -405.1997117     t=   150918.6
Qu      38514 E=     -397.4783168080 steps=  964 RMS= 0.89990E-03 Markov E=    -405.1997117     t=   150922.2
Qu      38515 E=     -399.4475006795 steps=  659 RMS= 0.98639E-03 Markov E=    -405.1997117     t=   150924.4
Qu      38516 E=     -393.0241480990 steps=  850 RMS= 0.98301E-03 Markov E=    -405.1997117     t=   150927.4
Qu      38517 E=     -397.4922175348 steps=  982 RMS= 0.80761E-03 Markov E=    -405.1997117     t=   150931.0
Qu      38518 E=     -401.1486613669 steps=  433 RMS= 0.96157E-03 Markov E=    -405.1997117     t=   150932.2
Qu      38519 E=     -397.4782978586 steps=  775 RMS= 0.89742E-03 Markov E=    -405.1997117     t=   150934.9
Qu      38520 E=     -405.1997051261 steps=  453 RMS= 0.84451E-03 Markov E=    -405.1997117     t=   150936.2
Qu      38521 E=     -395.1165453999 steps=  835 RMS= 0.88816E-03 Markov E=    -405.1997051     t=   150939.2
Qu      38522 E=     -397.4783106173 steps=  588 RMS= 0.88236E-03 Markov E=    -405.1997051     t=   150941.1
Qu      38523 E=     -388.3674416629 steps=  623 RMS= 0.67672E-03 Markov E=    -405.1997051     t=   150943.1
Qu      38524 E=     -405.1996724990 steps=  352 RMS= 0.89848E-03 Markov E=    -405.1997051     t=   150944.0
Qu      38525 E=     -390.7403188817 steps=  827 RMS= 0.92718E-03 Markov E=    -405.1996725     t=   150947.0
Qu      38526 E=     -386.9240957277 steps=  970 RMS= 0.86163E-03 Markov E=    -405.1996725     t=   150950.5
Qu      38527 E=     -405.1996941125 steps=  365 RMS= 0.89104E-03 Markov E=    -405.1996725     t=   150951.5
Qu      38528 E=     -397.4841650432 steps=  708 RMS= 0.77067E-03 Markov E=    -405.1996941     t=   150953.9
Qu      38529 E=     -397.4043845276 steps=  355 RMS= 0.83836E-03 Markov E=    -405.1996941     t=   150954.8
Qu      38530 E=     -394.5550876639 steps=  727 RMS= 0.97860E-03 Markov E=    -405.1996941     t=   150957.3
Qu      38531 E=     -397.4044654480 steps=  411 RMS= 0.90634E-03 Markov E=    -405.1996941     t=   150958.4
Qu      38532 E=     -405.0767258155 steps=  574 RMS= 0.93234E-03 Markov E=    -405.1996941     t=   150960.2
Qu      38533 E=     -405.0767299553 steps=  491 RMS= 0.90619E-03 Markov E=    -405.0767258     t=   150961.6
Qu      38534 E=     -397.4797814939 steps=  664 RMS= 0.82223E-03 Markov E=    -405.0767300     t=   150963.8
Qu      38535 E=     -405.0766967042 steps=  479 RMS= 0.99180E-03 Markov E=    -405.0767300     t=   150965.2
Qu      38536 E=     -401.1486625039 steps=  514 RMS= 0.96680E-03 Markov E=    -405.0766967     t=   150966.8
Qu      38537 E=     -405.1996791035 steps=  475 RMS= 0.91613E-03 Markov E=    -405.0766967     t=   150968.2
Qu      38538 E=     -405.0767266469 steps=  411 RMS= 0.90011E-03 Markov E=    -405.1996791     t=   150969.3
Qu      38539 E=     -405.0766944282 steps=  342 RMS= 0.95333E-03 Markov E=    -405.0767266     t=   150970.2
Qu      38540 E=     -397.4782830181 steps=  726 RMS= 0.59767E-03 Markov E=    -405.0766944     t=   150972.7
Qu      38541 E=     -399.4402027236 steps=  494 RMS= 0.82960E-03 Markov E=    -405.0766944     t=   150974.2
Qu      38542 E=     -405.0767254040 steps=  505 RMS= 0.88969E-03 Markov E=    -405.0766944     t=   150975.7
Qu      38543 E=     2087.9238333682 steps=  989 RMS= 0.65462E-03 Markov E=    -405.0767254     t=   150979.4
Qu      38544 E=     -405.1997173773 steps=  502 RMS= 0.52272E-03 Markov E=    -405.0767254     t=   150980.9
Qu      38545 E=     -405.8314395284 steps=  507 RMS= 0.86521E-03 Markov E=    -405.1997174     t=   150982.4
Qu      38546 E=     -407.0025544935 steps=  694 RMS= 0.88363E-03 Markov E=    -405.8314395     t=   150984.8
Qu      38547 E=     -399.1549086985 steps=  564 RMS= 0.74841E-03 Markov E=    -407.0025545     t=   150986.6
WARNING - Quench   38548  did not converge
Qu      38548 E=   557890.5179083544 steps=10000 RMS=  2.8603     Markov E=    -407.0025545     t=   151030.3
Qu      38549 E=     -407.0027489345 steps=  546 RMS= 0.97512E-03 Markov E=    -407.0025545     t=   151032.1
Qu      38550 E=     -395.7391114099 steps=  889 RMS= 0.96629E-03 Markov E=    -407.0027489     t=   151035.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      38551 E=     -405.8315474533 steps=  456 RMS= 0.81143E-03 Markov E=    -407.0027489     t=   151036.6
Qu      38552 E=     -398.4737995756 steps=  502 RMS= 0.98144E-03 Markov E=    -407.0027489     t=   151038.1
Qu      38553 E=     -402.8091267535 steps=  744 RMS= 0.99863E-03 Markov E=    -407.0027489     t=   151040.6
Qu      38554 E=     -407.0821438816 steps=  850 RMS= 0.66324E-03 Markov E=    -407.0027489     t=   151043.6
Qu      38555 E=     -407.0026734626 steps=  349 RMS= 0.98492E-03 Markov E=    -407.0821439     t=   151044.5
Qu      38556 E=     -402.8026764076 steps=  514 RMS= 0.86059E-03 Markov E=    -407.0026735     t=   151046.1
Qu      38557 E=     -407.0029167585 steps=  370 RMS= 0.95848E-03 Markov E=    -407.0026735     t=   151047.1
Qu      38558 E=     -394.6843894692 steps=  720 RMS= 0.91849E-03 Markov E=    -407.0029168     t=   151049.6
Qu      38559 E=     -405.8314881126 steps=  616 RMS= 0.86286E-03 Markov E=    -407.0029168     t=   151051.6
Qu      38560 E=     -407.0029356479 steps=  407 RMS= 0.75270E-03 Markov E=    -407.0029168     t=   151052.7
Qu      38561 E=     -397.4182875685 steps=  454 RMS= 0.85200E-03 Markov E=    -407.0029356     t=   151054.0
Qu      38562 E=     -391.4498429384 steps=  911 RMS= 0.95725E-03 Markov E=    -407.0029356     t=   151057.3
Qu      38563 E=     -405.8316559518 steps=  583 RMS= 0.88336E-03 Markov E=    -407.0029356     t=   151059.2
Qu      38564 E=     -404.9399526994 steps=  646 RMS= 0.62553E-03 Markov E=    -405.8316560     t=   151061.3
Qu      38565 E=     -386.7018534919 steps=  730 RMS= 0.74841E-03 Markov E=    -404.9399527     t=   151063.8
Qu      38566 E=     -397.4183203371 steps=  483 RMS= 0.91993E-03 Markov E=    -404.9399527     t=   151065.2
Qu      38567 E=   147638.5041127654 steps= 4860 RMS= 0.94077E-03 Markov E=    -404.9399527     t=   151086.6
Qu      38568 E=     -404.9399464543 steps=  380 RMS= 0.87069E-03 Markov E=    -404.9399527     t=   151087.6
Qu      38569 E=     -401.2872674316 steps=  383 RMS= 0.80186E-03 Markov E=    -404.9399465     t=   151088.7
Qu      38570 E=     -404.9399542423 steps=  425 RMS= 0.89499E-03 Markov E=    -401.2872674     t=   151089.8
Qu      38571 E=     -404.9399205931 steps=  357 RMS= 0.68769E-03 Markov E=    -404.9399542     t=   151090.8
Qu      38572 E=     -404.9399017313 steps=  348 RMS= 0.86851E-03 Markov E=    -404.9399206     t=   151091.7
Qu      38573 E=     -398.6841256559 steps=  795 RMS= 0.85412E-03 Markov E=    -404.9399017     t=   151094.5
Qu      38574 E=     -404.9399159738 steps=  338 RMS= 0.99611E-03 Markov E=    -404.9399017     t=   151095.4
Qu      38575 E=     -400.7369463154 steps=  581 RMS= 0.97776E-03 Markov E=    -404.9399160     t=   151097.2
Qu      38576 E=     -404.9399096378 steps=  414 RMS= 0.93062E-03 Markov E=    -404.9399160     t=   151098.4
Qu      38577 E=     -398.6841049995 steps=  539 RMS= 0.90635E-03 Markov E=    -404.9399096     t=   151100.1
Qu      38578 E=     -389.1283647093 steps=  538 RMS= 0.94994E-03 Markov E=    -404.9399096     t=   151101.7
Qu      38579 E=     -388.7612412429 steps=  545 RMS= 0.91635E-03 Markov E=    -404.9399096     t=   151103.4
Qu      38580 E=     -404.9399351471 steps=  657 RMS= 0.79383E-03 Markov E=    -404.9399096     t=   151105.6
Qu      38581 E=     -381.3459717930 steps=  729 RMS= 0.82039E-03 Markov E=    -404.9399351     t=   151108.1
Qu      38582 E=     -404.6459429631 steps=  364 RMS= 0.91801E-03 Markov E=    -404.9399351     t=   151109.0
Qu      38583 E=     -398.2039381399 steps=  556 RMS= 0.99659E-03 Markov E=    -404.6459430     t=   151110.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38584  did not converge
Qu      38584 E=   577351.3036793051 steps= 5820 RMS= 0.74643E-02 Markov E=    -404.6459430     t=   151136.8
Qu      38585 E=     -398.2048430550 steps=  488 RMS= 0.90605E-03 Markov E=    -404.6459430     t=   151138.3
Qu      38586 E=     -393.4641381907 steps=  586 RMS= 0.54951E-03 Markov E=    -404.6459430     t=   151140.2
Qu      38587 E=     -404.6459553137 steps=  342 RMS= 0.83118E-03 Markov E=    -404.6459430     t=   151141.0
Qu      38588 E=     -397.1897310324 steps=  423 RMS= 0.88942E-03 Markov E=    -404.6459553     t=   151142.2
Qu      38589 E=     -399.1726534842 steps=  637 RMS= 0.77392E-03 Markov E=    -404.6459553     t=   151144.3
Qu      38590 E=     -404.6459241114 steps=  630 RMS= 0.93734E-03 Markov E=    -404.6459553     t=   151146.4
Qu      38591 E=     -398.2048415414 steps=  587 RMS= 0.93768E-03 Markov E=    -404.6459241     t=   151148.3
Qu      38592 E=     -404.6459603714 steps=  338 RMS= 0.80140E-03 Markov E=    -404.6459241     t=   151149.1
Qu      38593 E=     -404.6459136103 steps=  367 RMS= 0.94812E-03 Markov E=    -404.6459604     t=   151150.1
Qu      38594 E=     -404.6459496131 steps=  396 RMS= 0.78070E-03 Markov E=    -404.6459136     t=   151151.2
Qu      38595 E=     -397.1897087402 steps=  384 RMS= 0.92412E-03 Markov E=    -404.6459496     t=   151152.2
Qu      38596 E=     -404.6459440998 steps=  313 RMS= 0.98502E-03 Markov E=    -404.6459496     t=   151153.0
Qu      38597 E=     2966.3205288624 steps=  756 RMS= 0.84467E-03 Markov E=    -404.6459441     t=   151155.6
Qu      38598 E=     -398.2048585692 steps=  525 RMS= 0.76555E-03 Markov E=    -404.6459441     t=   151157.2
Qu      38599 E=     -387.5077432480 steps=  773 RMS= 0.80873E-03 Markov E=    -404.6459441     t=   151159.9
Qu      38600 E=     2090.4335580904 steps=  678 RMS= 0.96427E-03 Markov E=    -404.6459441     t=   151162.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      38601 E=     -399.6011539431 steps=  359 RMS= 0.94973E-03 Markov E=    -404.6459441     t=   151163.1
Qu      38602 E=     2971.4991781453 steps=  479 RMS= 0.89247E-03 Markov E=    -404.6459441     t=   151164.5
Qu      38603 E=     -400.0319144416 steps=  445 RMS= 0.82737E-03 Markov E=    -404.6459441     t=   151165.8
Qu      38604 E=     -396.4620244406 steps=  530 RMS= 0.99944E-03 Markov E=    -404.6459441     t=   151167.4
Qu      38605 E=     -398.2038349085 steps=  319 RMS= 0.96900E-03 Markov E=    -404.6459441     t=   151168.2
Qu      38606 E=     -397.1897311554 steps=  387 RMS= 0.99471E-03 Markov E=    -404.6459441     t=   151169.2
Qu      38607 E=     -400.2428444767 steps=  579 RMS= 0.87310E-03 Markov E=    -404.6459441     t=   151171.1
Qu      38608 E=     -388.6378732174 steps= 1147 RMS= 0.71936E-03 Markov E=    -404.6459441     t=   151175.1
Qu      38609 E=     -398.2491630572 steps=  738 RMS= 0.66297E-03 Markov E=    -404.6459441     t=   151177.6
Qu      38610 E=     -397.1897137560 steps=  393 RMS= 0.98985E-03 Markov E=    -404.6459441     t=   151178.7
Qu      38611 E=     -398.2039234169 steps=  421 RMS= 0.88455E-03 Markov E=    -404.6459441     t=   151179.8
Qu      38612 E=     -377.5444163448 steps=  718 RMS= 0.95116E-03 Markov E=    -404.6459441     t=   151182.3
Qu      38613 E=     -388.6377650817 steps=  725 RMS= 0.89200E-03 Markov E=    -404.6459441     t=   151184.7
Qu      38614 E=     -392.4397411593 steps=  413 RMS= 0.93944E-03 Markov E=    -404.6459441     t=   151185.8
Qu      38615 E=     -390.6878853870 steps=  577 RMS= 0.91357E-03 Markov E=    -404.6459441     t=   151187.6
Qu      38616 E=     -397.1897425021 steps=  494 RMS= 0.91704E-03 Markov E=    -404.6459441     t=   151189.1
Qu      38617 E=     -404.6459454343 steps=  339 RMS= 0.99537E-03 Markov E=    -404.6459441     t=   151189.9
Qu      38618 E=     -391.7915104376 steps=  496 RMS= 0.94098E-03 Markov E=    -404.6459454     t=   151191.4
Qu      38619 E=     -388.6392201938 steps=  787 RMS= 0.87341E-03 Markov E=    -404.6459454     t=   151194.0
Qu      38620 E=     -397.1897349284 steps=  437 RMS= 0.80420E-03 Markov E=    -404.6459454     t=   151195.3
Qu      38621 E=     -404.6459396719 steps=  352 RMS= 0.89637E-03 Markov E=    -404.6459454     t=   151196.2
Qu      38622 E=     -390.3409428185 steps=  653 RMS= 0.81528E-03 Markov E=    -404.6459397     t=   151198.3
Qu      38623 E=     -404.6459531195 steps=  533 RMS= 0.97533E-03 Markov E=    -404.6459397     t=   151199.9
WARNING - Quench   38624  did not converge
Qu      38624 E=  1687972.3009859030 steps=10000 RMS= 0.46954     Markov E=    -404.6459531     t=   151244.4
Qu      38625 E=     -404.6459441120 steps=  631 RMS= 0.96095E-03 Markov E=    -404.6459531     t=   151246.4
Qu      38626 E=     -398.2039307151 steps=  498 RMS= 0.94801E-03 Markov E=    -404.6459441     t=   151247.9
Qu      38627 E=     -398.2048770834 steps=  637 RMS= 0.78565E-03 Markov E=    -404.6459441     t=   151250.0
Qu      38628 E=     -397.1897133581 steps=  407 RMS= 0.98311E-03 Markov E=    -404.6459441     t=   151251.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38629  did not converge
Qu      38629 E=  1466568.9858333550 steps= 8282 RMS= 0.13183E-01 Markov E=    -404.6459441     t=   151288.2
Qu      38630 E=     -404.6459325338 steps=  355 RMS= 0.94900E-03 Markov E=    -404.6459441     t=   151289.1
Qu      38631 E=     -386.0763785040 steps=  647 RMS= 0.71751E-03 Markov E=    -404.6459325     t=   151291.2
Qu      38632 E=     -404.6424580119 steps=  471 RMS= 0.86524E-03 Markov E=    -404.6459325     t=   151292.8
Qu      38633 E=     -404.6459399539 steps=  396 RMS= 0.90445E-03 Markov E=    -404.6424580     t=   151293.8
Qu      38634 E=     -398.2048202478 steps=  464 RMS= 0.96508E-03 Markov E=    -404.6459400     t=   151295.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38635  did not converge
Qu      38635 E=   388550.2108009006 steps= 8045 RMS= 0.52870E-02 Markov E=    -404.6459400     t=   151330.8
Qu      38636 E=     -398.2048488012 steps=  573 RMS= 0.94340E-03 Markov E=    -404.6459400     t=   151332.6
Qu      38637 E=     -394.1600698486 steps=  700 RMS= 0.99523E-03 Markov E=    -404.6459400     t=   151335.0
Qu      38638 E=     -396.7067522634 steps=  803 RMS= 0.93255E-03 Markov E=    -404.6459400     t=   151337.7
Qu      38639 E=     -404.6459528506 steps=  336 RMS= 0.95923E-03 Markov E=    -404.6459400     t=   151338.5
Qu      38640 E=     -404.6459089253 steps=  344 RMS= 0.93738E-03 Markov E=    -404.6459529     t=   151339.4
Qu      38641 E=     -398.2048552616 steps=  616 RMS= 0.76598E-03 Markov E=    -404.6459089     t=   151341.4
Qu      38642 E=     -402.7087174695 steps=  372 RMS= 0.97323E-03 Markov E=    -404.6459089     t=   151342.4
Qu      38643 E=     -396.6515151351 steps=  631 RMS= 0.65677E-03 Markov E=    -402.7087175     t=   151344.5
Qu      38644 E=     -384.6482887331 steps=  651 RMS= 0.83477E-03 Markov E=    -402.7087175     t=   151346.6
Qu      38645 E=     -402.7087333512 steps=  491 RMS= 0.90424E-03 Markov E=    -402.7087175     t=   151348.1
Qu      38646 E=     -389.6677000127 steps=  620 RMS= 0.86057E-03 Markov E=    -402.7087334     t=   151350.1
Qu      38647 E=     -392.4480315970 steps=  466 RMS= 0.81235E-03 Markov E=    -402.7087334     t=   151351.5
Qu      38648 E=     -394.5759213871 steps=  723 RMS= 0.88017E-03 Markov E=    -402.7087334     t=   151353.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38649  did not converge
Qu      38649 E=   432069.3290796737 steps= 8347 RMS= 0.20737E-02 Markov E=    -402.7087334     t=   151391.0
Qu      38650 E=     -387.5580994147 steps=  523 RMS= 0.86092E-03 Markov E=    -402.7087334     t=   151392.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      38651 E=     -402.7087323900 steps=  390 RMS= 0.89621E-03 Markov E=    -402.7087334     t=   151393.7
Qu      38652 E=     -388.8047892088 steps=  697 RMS= 0.99037E-03 Markov E=    -402.7087324     t=   151396.0
Qu      38653 E=     -396.6515141172 steps=  582 RMS= 0.79469E-03 Markov E=    -402.7087324     t=   151397.9
Qu      38654 E=     -392.3286723934 steps=  546 RMS= 0.98432E-03 Markov E=    -402.7087324     t=   151399.6
Qu      38655 E=     -394.8766402802 steps=  507 RMS= 0.96303E-03 Markov E=    -402.7087324     t=   151401.1
Qu      38656 E=     -396.6515107113 steps=  483 RMS= 0.79157E-03 Markov E=    -402.7087324     t=   151402.6
Qu      38657 E=     -387.5837730634 steps=  490 RMS= 0.93319E-03 Markov E=    -402.7087324     t=   151404.0
Qu      38658 E=     -402.7086871978 steps=  328 RMS= 0.83242E-03 Markov E=    -402.7087324     t=   151404.9
Qu      38659 E=     -392.3289669214 steps=  597 RMS= 0.56329E-03 Markov E=    -402.7086872     t=   151406.8
Qu      38660 E=     -379.7989875834 steps=  835 RMS= 0.57988E-03 Markov E=    -402.7086872     t=   151409.8
Qu      38661 E=     -402.1373125455 steps=  591 RMS= 0.95904E-03 Markov E=    -402.7086872     t=   151411.6
Qu      38662 E=     -398.4797864658 steps=  608 RMS= 0.83631E-03 Markov E=    -402.7086872     t=   151413.6
Qu      38663 E=     -387.5995667867 steps=  515 RMS= 0.94645E-03 Markov E=    -402.7086872     t=   151415.2
Qu      38664 E=     -396.6515057443 steps=  534 RMS= 0.96589E-03 Markov E=    -402.7086872     t=   151416.8
Qu      38665 E=     -398.0329898468 steps=  388 RMS= 0.98665E-03 Markov E=    -402.7086872     t=   151417.9
Qu      38666 E=     -402.7087651308 steps=  409 RMS= 0.63409E-03 Markov E=    -402.7086872     t=   151419.0
Qu      38667 E=     -396.6515236908 steps=  593 RMS= 0.76886E-03 Markov E=    -402.7087651     t=   151420.9
Qu      38668 E=     -394.5759962102 steps=  513 RMS= 0.66995E-03 Markov E=    -402.7087651     t=   151422.5
Qu      38669 E=     -402.7087149927 steps=  416 RMS= 0.84553E-03 Markov E=    -402.7087651     t=   151423.6
Qu      38670 E=     -402.7087380429 steps=  369 RMS= 0.92933E-03 Markov E=    -402.7087150     t=   151424.6
Qu      38671 E=     -387.5840971526 steps=  584 RMS= 0.76383E-03 Markov E=    -402.7087380     t=   151426.4
Qu      38672 E=     -387.5918839609 steps=  495 RMS= 0.83164E-03 Markov E=    -402.7087380     t=   151427.8
Qu      38673 E=     -402.7087528114 steps=  455 RMS= 0.78698E-03 Markov E=    -402.7087380     t=   151429.1
Qu      38674 E=     -402.7087387406 steps=  385 RMS= 0.91530E-03 Markov E=    -402.7087528     t=   151430.2
Qu      38675 E=     -396.6515058576 steps=  508 RMS= 0.89481E-03 Markov E=    -402.7087387     t=   151431.7
Qu      38676 E=     -396.6514441697 steps=  342 RMS= 0.96048E-03 Markov E=    -402.7087387     t=   151432.6
Qu      38677 E=     -402.7087484604 steps=  605 RMS= 0.98009E-03 Markov E=    -402.7087387     t=   151434.6
Qu      38678 E=     -396.6514535068 steps=  352 RMS= 0.98888E-03 Markov E=    -402.7087485     t=   151435.5
Qu      38679 E=     -402.7087286393 steps=  408 RMS= 0.94146E-03 Markov E=    -402.7087485     t=   151436.6
Qu      38680 E=     -394.5759182321 steps=  550 RMS= 0.82784E-03 Markov E=    -402.7087286     t=   151438.3
Qu      38681 E=     -402.7087627922 steps=  428 RMS= 0.69330E-03 Markov E=    -402.7087286     t=   151439.5
Qu      38682 E=     -397.4391111136 steps=  365 RMS= 0.97091E-03 Markov E=    -402.7087628     t=   151440.5
Qu      38683 E=     -393.1280973147 steps=  680 RMS= 0.98784E-03 Markov E=    -402.7087628     t=   151442.8
Qu      38684 E=     -396.6514200241 steps=  342 RMS= 0.98968E-03 Markov E=    -402.7087628     t=   151443.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38685  did not converge
Qu      38685 E=   403237.0631770642 steps= 8498 RMS= 0.40934E-02 Markov E=    -402.7087628     t=   151481.1
Qu      38686 E=     -396.3192152452 steps=  530 RMS= 0.95854E-03 Markov E=    -402.7087628     t=   151482.8
Qu      38687 E=     -402.7087122109 steps=  376 RMS= 0.98148E-03 Markov E=    -402.7087628     t=   151483.8
Qu      38688 E=     -402.7087519057 steps=  372 RMS= 0.95589E-03 Markov E=    -402.7087122     t=   151484.8
Qu      38689 E=     -396.6561440533 steps=  799 RMS= 0.99278E-03 Markov E=    -402.7087519     t=   151487.6
Qu      38690 E=     -394.5759987032 steps=  461 RMS= 0.84913E-03 Markov E=    -402.7087519     t=   151488.9
Qu      38691 E=     -402.7087250003 steps=  333 RMS= 0.97247E-03 Markov E=    -402.7087519     t=   151489.8
Qu      38692 E=     -396.6514824543 steps=  403 RMS= 0.95056E-03 Markov E=    -402.7087250     t=   151490.9
Qu      38693 E=     -402.7087048229 steps=  374 RMS= 0.99170E-03 Markov E=    -402.7087250     t=   151491.9
Qu      38694 E=     -402.7087600866 steps=  395 RMS= 0.97099E-03 Markov E=    -402.7087048     t=   151493.0
Qu      38695 E=     -391.5447094888 steps=  538 RMS= 0.72042E-03 Markov E=    -402.7087601     t=   151494.6
Qu      38696 E=     -402.7087594167 steps=  436 RMS= 0.70630E-03 Markov E=    -402.7087601     t=   151495.9
Qu      38697 E=     -388.7823965412 steps=  746 RMS= 0.88356E-03 Markov E=    -402.7087594     t=   151498.4
Qu      38698 E=     -396.6966164769 steps=  778 RMS= 0.43157E-03 Markov E=    -402.7087594     t=   151501.1
Qu      38699 E=     -402.7087178268 steps=  335 RMS= 0.97505E-03 Markov E=    -402.7087594     t=   151502.0
Qu      38700 E=     -402.7087184768 steps=  312 RMS= 0.93382E-03 Markov E=    -402.7087178     t=   151502.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      38701 E=     -394.5759788001 steps=  636 RMS= 0.88854E-03 Markov E=    -402.7087185     t=   151505.0
Qu      38702 E=     -396.6514125444 steps=  695 RMS= 0.84454E-03 Markov E=    -402.7087185     t=   151507.3
Qu      38703 E=     -402.7087224090 steps=  376 RMS= 0.99200E-03 Markov E=    -402.7087185     t=   151508.3
Qu      38704 E=     -397.1587428332 steps=  863 RMS= 0.75673E-03 Markov E=    -402.7087224     t=   151511.4
Qu      38705 E=     -402.7087316287 steps=  399 RMS= 0.97275E-03 Markov E=    -402.7087224     t=   151512.5
Qu      38706 E=     -406.3360626595 steps=  595 RMS= 0.99215E-03 Markov E=    -402.7087316     t=   151514.4
Qu      38707 E=     -406.3360623165 steps=  375 RMS= 0.97171E-03 Markov E=    -406.3360627     t=   151515.4
Qu      38708 E=     -389.5291501144 steps=  938 RMS= 0.71715E-03 Markov E=    -406.3360623     t=   151518.7
Qu      38709 E=     -406.3360275372 steps=  411 RMS= 0.93879E-03 Markov E=    -406.3360623     t=   151519.8
Qu      38710 E=     -380.5400958244 steps=  450 RMS= 0.98947E-03 Markov E=    -406.3360275     t=   151521.1
Qu      38711 E=     -403.2905505068 steps=  375 RMS= 0.95825E-03 Markov E=    -406.3360275     t=   151522.1
Qu      38712 E=     3321.3119310587 steps=  640 RMS= 0.95133E-03 Markov E=    -406.3360275     t=   151524.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38713  did not converge
Qu      38713 E=   407371.0303432955 steps= 5785 RMS= 0.18804E-02 Markov E=    -406.3360275     t=   151550.2
Qu      38714 E=     -401.4092550439 steps=  627 RMS= 0.84411E-03 Markov E=    -406.3360275     t=   151552.3
Qu      38715 E=     -401.8451161609 steps=  425 RMS= 0.90708E-03 Markov E=    -406.3360275     t=   151553.5
Qu      38716 E=     -395.8447806709 steps=  669 RMS= 0.84278E-03 Markov E=    -406.3360275     t=   151555.7
Qu      38717 E=     -406.3360705544 steps=  487 RMS= 0.92307E-03 Markov E=    -406.3360275     t=   151557.2
Qu      38718 E=     -394.5251903208 steps=  944 RMS= 0.54256E-03 Markov E=    -406.3360706     t=   151560.6
Qu      38719 E=     2112.2256045202 steps=  666 RMS= 0.97463E-03 Markov E=    -406.3360706     t=   151562.7
Qu      38720 E=     -386.6119349379 steps=  794 RMS= 0.95683E-03 Markov E=    -406.3360706     t=   151565.5
Qu      38721 E=     -397.8640240537 steps=  465 RMS= 0.98996E-03 Markov E=    -406.3360706     t=   151566.8
Qu      38722 E=   148938.3142366226 steps= 3093 RMS= 0.83948E-03 Markov E=    -406.3360706     t=   151580.2
Qu      38723 E=     -394.0606999991 steps=  819 RMS= 0.80979E-03 Markov E=    -406.3360706     t=   151583.0
Qu      38724 E=     -389.5521690230 steps=  701 RMS= 0.90129E-03 Markov E=    -406.3360706     t=   151585.4
Qu      38725 E=     -406.3360101303 steps=  641 RMS= 0.93364E-03 Markov E=    -406.3360706     t=   151587.5
Qu      38726 E=     -395.8278456811 steps=  837 RMS= 0.61012E-03 Markov E=    -406.3360101     t=   151590.4
Qu      38727 E=     -397.8639903274 steps=  375 RMS= 0.97923E-03 Markov E=    -406.3360101     t=   151591.4
Qu      38728 E=     -406.3360610124 steps=  621 RMS= 0.90783E-03 Markov E=    -406.3360101     t=   151593.4
Qu      38729 E=     -386.1081649663 steps=  848 RMS= 0.56903E-03 Markov E=    -406.3360610     t=   151596.4
Qu      38730 E=     -406.3360587536 steps=  407 RMS= 0.98643E-03 Markov E=    -406.3360610     t=   151597.5
Qu      38731 E=     -397.1486416222 steps=  422 RMS= 0.97384E-03 Markov E=    -406.3360588     t=   151598.6
Qu      38732 E=     -388.9757559046 steps=  834 RMS= 0.80564E-03 Markov E=    -406.3360588     t=   151601.5
Qu      38733 E=     -397.1486412749 steps=  449 RMS= 0.94120E-03 Markov E=    -406.3360588     t=   151602.8
Qu      38734 E=     -397.8640514748 steps=  946 RMS= 0.95764E-03 Markov E=    -406.3360588     t=   151606.2
Qu      38735 E=     -406.3360421987 steps=  400 RMS= 0.97780E-03 Markov E=    -406.3360588     t=   151607.3
Qu      38736 E=     -397.2472405655 steps=  693 RMS= 0.97840E-03 Markov E=    -406.3360422     t=   151609.7
Qu      38737 E=     -406.3360235141 steps=  656 RMS= 0.88676E-03 Markov E=    -406.3360422     t=   151611.9
Qu      38738 E=     -397.1485795113 steps=  641 RMS= 0.83069E-03 Markov E=    -406.3360235     t=   151613.9
Qu      38739 E=     -403.8432457129 steps=  857 RMS= 0.91286E-03 Markov E=    -406.3360235     t=   151617.0
Qu      38740 E=     -400.1573601975 steps=  517 RMS= 0.90053E-03 Markov E=    -406.3360235     t=   151618.6
Qu      38741 E=     -406.3360674451 steps=  396 RMS= 0.95666E-03 Markov E=    -406.3360235     t=   151619.7
Qu      38742 E=     -397.1486493760 steps=  547 RMS= 0.90999E-03 Markov E=    -406.3360674     t=   151621.4
Qu      38743 E=     -406.3360217285 steps=  480 RMS= 0.88428E-03 Markov E=    -406.3360674     t=   151622.8
Qu      38744 E=     -406.3360751202 steps=  665 RMS= 0.93455E-03 Markov E=    -406.3360217     t=   151625.0
Qu      38745 E=     -397.1523086733 steps=  621 RMS= 0.84769E-03 Markov E=    -406.3360751     t=   151627.0
Qu      38746 E=     -397.1485976791 steps=  602 RMS= 0.97586E-03 Markov E=    -406.3360751     t=   151628.9
Qu      38747 E=     -388.7226357021 steps=  535 RMS= 0.97539E-03 Markov E=    -406.3360751     t=   151630.6
Qu      38748 E=     -397.1486479710 steps=  557 RMS= 0.84208E-03 Markov E=    -406.3360751     t=   151632.3
Qu      38749 E=     -391.5566097419 steps=  780 RMS= 0.75041E-03 Markov E=    -406.3360751     t=   151635.0
Qu      38750 E=     -406.3360652888 steps=  442 RMS= 0.97902E-03 Markov E=    -406.3360751     t=   151636.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      38751 E=     -406.3360261438 steps=  364 RMS= 0.83583E-03 Markov E=    -406.3360653     t=   151637.2
Qu      38752 E=     -406.3360232007 steps=  339 RMS= 0.96965E-03 Markov E=    -406.3360261     t=   151638.1
Qu      38753 E=     2100.2133748128 steps= 1020 RMS= 0.69735E-03 Markov E=    -406.3360232     t=   151641.8
Qu      38754 E=     -398.1534902660 steps=  571 RMS= 0.99081E-03 Markov E=    -406.3360232     t=   151643.7
Qu      38755 E=     3313.3792290598 steps=  609 RMS= 0.91338E-03 Markov E=    -406.3360232     t=   151645.6
Qu      38756 E=     -397.1486452696 steps=  524 RMS= 0.92797E-03 Markov E=    -406.3360232     t=   151647.3
Qu      38757 E=     -397.8258621980 steps=  805 RMS= 0.94019E-03 Markov E=    -406.3360232     t=   151650.0
Qu      38758 E=     -406.3360676815 steps=  488 RMS= 0.95272E-03 Markov E=    -406.3360232     t=   151651.5
Qu      38759 E=     -406.3360496146 steps=  360 RMS= 0.92338E-03 Markov E=    -406.3360677     t=   151652.4
Qu      38760 E=     -406.2767231025 steps=  423 RMS= 0.92505E-03 Markov E=    -406.3360496     t=   151653.6
Qu      38761 E=     -406.2767063216 steps=  339 RMS= 0.97981E-03 Markov E=    -406.2767231     t=   151654.5
Qu      38762 E=     -403.0487892049 steps=  399 RMS= 0.96098E-03 Markov E=    -406.2767063     t=   151655.7
Qu      38763 E=     -386.6625787342 steps=  774 RMS= 0.83642E-03 Markov E=    -406.2767063     t=   151658.9
Qu      38764 E=     -406.2767179313 steps=  360 RMS= 0.76409E-03 Markov E=    -406.2767063     t=   151659.9
Qu      38765 E=     -396.9929634282 steps=  543 RMS= 0.86998E-03 Markov E=    -406.2767179     t=   151661.8
Qu      38766 E=     -406.2767109422 steps=  307 RMS= 0.74854E-03 Markov E=    -406.2767179     t=   151662.7
Qu      38767 E=     -393.1472406644 steps=  754 RMS= 0.95345E-03 Markov E=    -406.2767109     t=   151665.7
Qu      38768 E=     -395.8383929919 steps=  725 RMS= 0.63257E-03 Markov E=    -406.2767109     t=   151668.6
Qu      38769 E=     -394.0606940799 steps=  798 RMS= 0.97151E-03 Markov E=    -406.2767109     t=   151671.9
Qu      38770 E=     -387.6916417138 steps=  598 RMS= 0.95584E-03 Markov E=    -406.2767109     t=   151674.1
Qu      38771 E=     -406.2767281979 steps=  651 RMS= 0.78123E-03 Markov E=    -406.2767109     t=   151676.6
Qu      38772 E=     -406.2767239265 steps=  292 RMS= 0.91412E-03 Markov E=    -406.2767282     t=   151677.4
Qu      38773 E=     -397.7546494303 steps=  460 RMS= 0.95811E-03 Markov E=    -406.2767239     t=   151678.9
Qu      38774 E=     -389.5450901064 steps=  703 RMS= 0.93599E-03 Markov E=    -406.2767239     t=   151681.7
Qu      38775 E=     -406.2767046526 steps=  381 RMS= 0.91181E-03 Markov E=    -406.2767239     t=   151682.8
Qu      38776 E=     -393.1472724254 steps=  673 RMS= 0.90035E-03 Markov E=    -406.2767047     t=   151685.4
Qu      38777 E=     -398.7203945634 steps=  563 RMS= 0.77391E-03 Markov E=    -406.2767047     t=   151687.4
Qu      38778 E=     -406.2767127764 steps=  346 RMS= 0.90359E-03 Markov E=    -406.2767047     t=   151688.3
Qu      38779 E=     -389.3632313127 steps=  547 RMS= 0.88088E-03 Markov E=    -406.2767128     t=   151690.3
Qu      38780 E=     -393.1472736478 steps=  700 RMS= 0.89298E-03 Markov E=    -406.2767128     t=   151693.0
Qu      38781 E=     -395.8383618741 steps=  696 RMS= 0.95523E-03 Markov E=    -406.2767128     t=   151695.8
Qu      38782 E=     -396.2620946990 steps=  443 RMS= 0.96622E-03 Markov E=    -406.2767128     t=   151697.2
Qu      38783 E=     -406.2767189961 steps=  306 RMS= 0.94156E-03 Markov E=    -406.2767128     t=   151698.0
Qu      38784 E=     -406.2767186426 steps=  432 RMS= 0.91714E-03 Markov E=    -406.2767190     t=   151699.4
Qu      38785 E=     -397.7546787073 steps=  450 RMS= 0.84402E-03 Markov E=    -406.2767186     t=   151700.8
Qu      38786 E=     -395.8383496114 steps=  394 RMS= 0.84742E-03 Markov E=    -406.2767186     t=   151702.0
Qu      38787 E=     -406.2767091246 steps=  311 RMS= 0.74625E-03 Markov E=    -406.2767186     t=   151702.8
Qu      38788 E=     -406.2767092068 steps=  315 RMS= 0.84142E-03 Markov E=    -406.2767091     t=   151703.7
Qu      38789 E=     -405.1658515468 steps=  428 RMS= 0.97137E-03 Markov E=    -406.2767092     t=   151705.0
Qu      38790 E=     -406.2808785216 steps=  740 RMS= 0.97932E-03 Markov E=    -406.2767092     t=   151708.0
Qu      38791 E=     -406.2766949606 steps=  283 RMS= 0.94451E-03 Markov E=    -406.2808785     t=   151708.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38792  did not converge
Qu      38792 E=   912841.7827327355 steps= 9590 RMS= 0.60809E-02 Markov E=    -406.2766950     t=   151760.3
Qu      38793 E=     -406.2767225404 steps=  444 RMS= 0.98427E-03 Markov E=    -406.2766950     t=   151761.7
Qu      38794 E=     -406.2811816793 steps=  647 RMS= 0.97285E-03 Markov E=    -406.2767225     t=   151764.1
Qu      38795 E=     2082.9702451784 steps=  451 RMS= 0.89995E-03 Markov E=    -406.2811817     t=   151765.6
Qu      38796 E=     -397.7546821791 steps=  355 RMS= 0.84501E-03 Markov E=    -406.2811817     t=   151766.6
Qu      38797 E=     -397.8640476469 steps=  537 RMS= 0.61324E-03 Markov E=    -406.2811817     t=   151768.5
Qu      38798 E=     -388.4537510574 steps=  621 RMS= 0.56726E-03 Markov E=    -406.2811817     t=   151770.9
Qu      38799 E=     -406.2767240383 steps=  322 RMS= 0.74435E-03 Markov E=    -406.2811817     t=   151771.7
Qu      38800 E=     -397.7546656046 steps=  398 RMS= 0.97361E-03 Markov E=    -406.2767240     t=   151772.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      38801 E=     -398.7516187522 steps=  632 RMS= 0.99700E-03 Markov E=    -406.2767240     t=   151775.4
Qu      38802 E=     -397.7546696163 steps=  397 RMS= 0.87357E-03 Markov E=    -406.2767240     t=   151776.6
Qu      38803 E=     -396.2620775328 steps=  381 RMS= 0.93685E-03 Markov E=    -406.2767240     t=   151777.7
Qu      38804 E=     -397.7546924122 steps=  598 RMS= 0.84517E-03 Markov E=    -406.2767240     t=   151780.0
Qu      38805 E=     -406.2767156150 steps=  364 RMS= 0.78562E-03 Markov E=    -406.2767240     t=   151781.0
Qu      38806 E=     -406.2767213462 steps=  274 RMS= 0.91788E-03 Markov E=    -406.2767156     t=   151781.7
Qu      38807 E=     -406.2767236814 steps=  419 RMS= 0.98635E-03 Markov E=    -406.2767213     t=   151783.0
Qu      38808 E=     -396.9929614329 steps=  526 RMS= 0.95880E-03 Markov E=    -406.2767237     t=   151784.9
Qu      38809 E=     -406.2767138137 steps=  377 RMS= 0.99069E-03 Markov E=    -406.2767237     t=   151786.0
Qu      38810 E=     -406.2767223069 steps=  567 RMS= 0.97283E-03 Markov E=    -406.2767138     t=   151788.1
Qu      38811 E=     2098.5386089199 steps=  755 RMS= 0.89628E-03 Markov E=    -406.2767223     t=   151791.1
Qu      38812 E=     -406.2767154337 steps=  409 RMS= 0.78582E-03 Markov E=    -406.2767223     t=   151792.3
Qu      38813 E=     -395.8276635958 steps=  672 RMS= 0.92808E-03 Markov E=    -406.2767154     t=   151794.9
Qu      38814 E=     -406.2767094393 steps=  359 RMS= 0.91328E-03 Markov E=    -406.2767154     t=   151796.0
Qu      38815 E=     -397.7546676013 steps=  452 RMS= 0.96110E-03 Markov E=    -406.2767094     t=   151797.4
WARNING - Quench   38816  did not converge
Qu      38816 E=  1740580.4678081150 steps=10000 RMS=  1.8423     Markov E=    -406.2767094     t=   151851.7
Qu      38817 E=     -393.0050870000 steps=  480 RMS= 0.83586E-03 Markov E=    -406.2767094     t=   151853.2
Qu      38818 E=     -406.2767338449 steps=  350 RMS= 0.90036E-03 Markov E=    -406.2767094     t=   151854.2
Qu      38819 E=     2082.9703082503 steps=  401 RMS= 0.99537E-03 Markov E=    -406.2767338     t=   151855.4
Qu      38820 E=     -395.8383768668 steps=  443 RMS= 0.96284E-03 Markov E=    -406.2767338     t=   151856.8
Qu      38821 E=     2088.9339672193 steps=  456 RMS= 0.92135E-03 Markov E=    -406.2767338     t=   151858.3
Qu      38822 E=     -406.2767065228 steps=  295 RMS= 0.90392E-03 Markov E=    -406.2767338     t=   151859.1
Qu      38823 E=     -406.2767319581 steps=  428 RMS= 0.98873E-03 Markov E=    -406.2767065     t=   151860.4
Qu      38824 E=     -387.3157562278 steps=  419 RMS= 0.94756E-03 Markov E=    -406.2767320     t=   151861.7
Qu      38825 E=     -397.7546807902 steps=  739 RMS= 0.88205E-03 Markov E=    -406.2767320     t=   151864.8
Qu      38826 E=     -391.0611360324 steps=  840 RMS= 0.93702E-03 Markov E=    -406.2767320     t=   151868.3
Qu      38827 E=     -397.7530333451 steps=  592 RMS= 0.99430E-03 Markov E=    -406.2767320     t=   151870.5
Qu      38828 E=     3320.0396502101 steps=  791 RMS= 0.96260E-03 Markov E=    -406.2767320     t=   151873.8
Qu      38829 E=     -406.2767171522 steps=  377 RMS= 0.98592E-03 Markov E=    -406.2767320     t=   151874.9
Qu      38830 E=     -397.7546822049 steps=  698 RMS= 0.87176E-03 Markov E=    -406.2767172     t=   151877.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38831  did not converge
Qu      38831 E=   389043.9634746766 steps= 8699 RMS= 0.69304E-02 Markov E=    -406.2767172     t=   151925.7
Qu      38832 E=     -406.2767100749 steps=  324 RMS= 0.93734E-03 Markov E=    -406.2767172     t=   151926.6
Qu      38833 E=     -395.8383364485 steps=  411 RMS= 0.93736E-03 Markov E=    -406.2767101     t=   151927.8
Qu      38834 E=     -395.8276493676 steps=  438 RMS= 0.96700E-03 Markov E=    -406.2767101     t=   151929.2
Qu      38835 E=     -392.6193488694 steps=  726 RMS= 0.84431E-03 Markov E=    -406.2767101     t=   151932.1
Qu      38836 E=     -395.8383658451 steps=  389 RMS= 0.97652E-03 Markov E=    -406.2767101     t=   151933.2
Qu      38837 E=     -391.1589994283 steps=  901 RMS= 0.53561E-03 Markov E=    -406.2767101     t=   151937.2
Qu      38838 E=     -385.7291616819 steps= 1030 RMS= 0.92188E-03 Markov E=    -406.2767101     t=   151941.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38839  did not converge
Qu      38839 E=   566617.4453935996 steps= 7927 RMS= 0.51654E-02 Markov E=    -406.2767101     t=   151984.7
Qu      38840 E=     -382.8544267299 steps=  770 RMS= 0.98552E-03 Markov E=    -406.2767101     t=   151987.8
Qu      38841 E=     -394.0748429203 steps=  570 RMS= 0.86498E-03 Markov E=    -406.2767101     t=   151989.8
Qu      38842 E=     -379.7367209613 steps=  792 RMS= 0.78208E-03 Markov E=    -406.2767101     t=   151993.1
Qu      38843 E=     -406.2767168909 steps=  361 RMS= 0.84879E-03 Markov E=    -406.2767101     t=   151994.1
Qu      38844 E=     -406.2767286318 steps=  343 RMS= 0.68470E-03 Markov E=    -406.2767169     t=   151995.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38845  did not converge
Qu      38845 E=   418578.7401963732 steps= 5567 RMS= 0.51405E-02 Markov E=    -406.2767286     t=   152025.3
Qu      38846 E=     -385.9254248709 steps=  600 RMS= 0.97855E-03 Markov E=    -406.2767286     t=   152027.6
Qu      38847 E=     -397.7546827622 steps=  520 RMS= 0.94862E-03 Markov E=    -406.2767286     t=   152029.4
Qu      38848 E=     -397.8640392089 steps=  469 RMS= 0.93626E-03 Markov E=    -406.2767286     t=   152030.9
Qu      38849 E=     -397.7546882824 steps=  541 RMS= 0.81287E-03 Markov E=    -406.2767286     t=   152032.8
Qu      38850 E=     2969.3395563953 steps=  822 RMS= 0.80181E-03 Markov E=    -406.2767286     t=   152036.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      38851 E=     -394.5778639141 steps=  715 RMS= 0.95887E-03 Markov E=    -406.2767286     t=   152039.2
Qu      38852 E=     -395.8276489046 steps=  721 RMS= 0.97905E-03 Markov E=    -406.2767286     t=   152042.1
Qu      38853 E=     -406.2767006609 steps=  398 RMS= 0.98531E-03 Markov E=    -406.2767286     t=   152043.3
Qu      38854 E=     -378.8968307653 steps=  560 RMS= 0.97956E-03 Markov E=    -406.2767007     t=   152045.3
Qu      38855 E=     -395.8383316088 steps=  358 RMS= 0.93608E-03 Markov E=    -406.2767007     t=   152046.4
Qu      38856 E=     -406.2766943118 steps=  326 RMS= 0.98602E-03 Markov E=    -406.2767007     t=   152047.2
Qu      38857 E=     -395.8383699016 steps=  414 RMS= 0.91031E-03 Markov E=    -406.2766943     t=   152048.5
Qu      38858 E=     -406.2767062196 steps=  281 RMS= 0.98686E-03 Markov E=    -406.2766943     t=   152049.2
Qu      38859 E=     2089.4508044645 steps=  511 RMS= 0.94335E-03 Markov E=    -406.2767062     t=   152051.0
Qu      38860 E=     -406.2767274632 steps=  358 RMS= 0.74639E-03 Markov E=    -406.2767062     t=   152052.0
Qu      38861 E=     -386.5989499925 steps=  647 RMS= 0.99492E-03 Markov E=    -406.2767275     t=   152054.5
Qu      38862 E=     -389.7253578991 steps=  655 RMS= 0.85160E-03 Markov E=    -406.2767275     t=   152057.1
Qu      38863 E=     -397.7530299058 steps=  483 RMS= 0.73110E-03 Markov E=    -406.2767275     t=   152058.8
Qu      38864 E=     -395.5923903525 steps=  770 RMS= 0.90354E-03 Markov E=    -406.2767275     t=   152061.9
Qu      38865 E=     -406.2767175619 steps=  393 RMS= 0.95548E-03 Markov E=    -406.2767275     t=   152063.1
Qu      38866 E=     -397.8639845922 steps=  467 RMS= 0.95178E-03 Markov E=    -406.2767176     t=   152064.6
Qu      38867 E=     -391.7018467954 steps=  619 RMS= 0.96197E-03 Markov E=    -406.2767176     t=   152066.9
Qu      38868 E=     -406.2767248924 steps=  458 RMS= 0.91013E-03 Markov E=    -406.2767176     t=   152068.4
Qu      38869 E=     -397.1397229378 steps=  910 RMS= 0.77320E-03 Markov E=    -406.2767249     t=   152072.1
Qu      38870 E=     -396.9929328814 steps=  667 RMS= 0.77371E-03 Markov E=    -406.2767249     t=   152074.7
Qu      38871 E=     -397.7546919054 steps=  492 RMS= 0.65397E-03 Markov E=    -406.2767249     t=   152076.4
Qu      38872 E=     -399.6820814436 steps=  549 RMS= 0.82906E-03 Markov E=    -406.2767249     t=   152078.3
Qu      38873 E=     -397.7546807443 steps=  492 RMS= 0.82803E-03 Markov E=    -406.2767249     t=   152080.0
Qu      38874 E=     -398.7551844023 steps=  391 RMS= 0.95865E-03 Markov E=    -406.2767249     t=   152081.2
Qu      38875 E=     -398.7196402209 steps=  369 RMS= 0.93826E-03 Markov E=    -406.2767249     t=   152082.2
Qu      38876 E=     -406.2767121008 steps=  379 RMS= 0.91378E-03 Markov E=    -406.2767249     t=   152083.3
Qu      38877 E=     -395.8383782924 steps=  411 RMS= 0.59945E-03 Markov E=    -406.2767121     t=   152084.6
Qu      38878 E=     -406.2767309253 steps=  534 RMS= 0.98476E-03 Markov E=    -406.2767121     t=   152086.4
Qu      38879 E=     -393.1472635291 steps=  664 RMS= 0.92889E-03 Markov E=    -406.2767309     t=   152089.0
Qu      38880 E=     -406.2767151863 steps=  343 RMS= 0.92958E-03 Markov E=    -406.2767309     t=   152089.9
Qu      38881 E=     -406.2767137741 steps=  427 RMS= 0.83006E-03 Markov E=    -406.2767152     t=   152091.3
Qu      38882 E=     2968.0025014001 steps=  699 RMS= 0.92600E-03 Markov E=    -406.2767138     t=   152094.0
Qu      38883 E=   147637.6512132589 steps= 4745 RMS= 0.80239E-03 Markov E=    -406.2767138     t=   152119.5
Qu      38884 E=     -395.8383615988 steps=  420 RMS= 0.93096E-03 Markov E=    -406.2767138     t=   152120.8
Qu      38885 E=     -391.6121517774 steps=  767 RMS= 0.77607E-03 Markov E=    -406.2767138     t=   152123.8
Qu      38886 E=     -383.7047502487 steps=  639 RMS= 0.80553E-03 Markov E=    -406.2767138     t=   152126.3
Qu      38887 E=   147629.8666360289 steps= 2736 RMS= 0.99222E-03 Markov E=    -406.2767138     t=   152140.4
Qu      38888 E=     -387.6434023154 steps=  563 RMS= 0.98937E-03 Markov E=    -406.2767138     t=   152142.5
Qu      38889 E=     2961.5475900413 steps=  506 RMS= 0.77770E-03 Markov E=    -406.2767138     t=   152144.2
Qu      38890 E=     -406.2767096688 steps=  292 RMS= 0.78435E-03 Markov E=    -406.2767138     t=   152145.0
Qu      38891 E=     -394.0613071745 steps=  920 RMS= 0.51328E-03 Markov E=    -406.2767097     t=   152148.9
Qu      38892 E=     -395.8383649148 steps=  440 RMS= 0.75145E-03 Markov E=    -406.2767097     t=   152150.3
Qu      38893 E=     -406.2767183034 steps=  508 RMS= 0.95424E-03 Markov E=    -406.2767097     t=   152152.1
Qu      38894 E=     -397.1474519023 steps=  451 RMS= 0.95127E-03 Markov E=    -406.2767183     t=   152153.5
Qu      38895 E=     -406.2767327430 steps=  487 RMS= 0.94902E-03 Markov E=    -406.2767183     t=   152155.2
Qu      38896 E=     -397.7546496771 steps=  433 RMS= 0.99919E-03 Markov E=    -406.2767327     t=   152156.5
Qu      38897 E=     -393.0050442642 steps=  386 RMS= 0.97074E-03 Markov E=    -406.2767327     t=   152157.7
Qu      38898 E=     -386.4516437308 steps=  860 RMS= 0.99376E-03 Markov E=    -406.2767327     t=   152161.2
Qu      38899 E=     -401.7237142903 steps=  347 RMS= 0.99301E-03 Markov E=    -406.2767327     t=   152162.2
Qu      38900 E=     -406.2767201490 steps=  329 RMS= 0.98998E-03 Markov E=    -406.2767327     t=   152163.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      38901 E=     3317.6012869752 steps=  634 RMS= 0.97274E-03 Markov E=    -406.2767201     t=   152165.6
Qu      38902 E=     -406.2767188670 steps=  311 RMS= 0.70315E-03 Markov E=    -406.2767201     t=   152166.4
Qu      38903 E=     -406.2767217938 steps=  465 RMS= 0.93168E-03 Markov E=    -406.2767189     t=   152167.9
Qu      38904 E=     -394.4493516333 steps=  448 RMS= 0.92361E-03 Markov E=    -406.2767218     t=   152169.3
Qu      38905 E=     -393.1472862399 steps=  616 RMS= 0.72846E-03 Markov E=    -406.2767218     t=   152171.7
Qu      38906 E=     2971.7991324007 steps=  700 RMS= 0.73276E-03 Markov E=    -406.2767218     t=   152174.4
Qu      38907 E=     -398.1287630417 steps=  478 RMS= 0.89551E-03 Markov E=    -406.2767218     t=   152176.0
Qu      38908 E=     -406.2767096598 steps=  353 RMS= 0.89924E-03 Markov E=    -406.2767218     t=   152177.0
Qu      38909 E=     -406.2767248606 steps=  413 RMS= 0.94391E-03 Markov E=    -406.2767097     t=   152178.3
Qu      38910 E=     -388.9919137274 steps=  513 RMS= 0.90514E-03 Markov E=    -406.2767249     t=   152180.0
Qu      38911 E=     -406.2766879869 steps=  310 RMS= 0.96360E-03 Markov E=    -406.2767249     t=   152180.8
Qu      38912 E=     -406.2810108009 steps=  718 RMS= 0.92496E-03 Markov E=    -406.2766880     t=   152183.7
Qu      38913 E=     -397.7546869471 steps=  498 RMS= 0.88460E-03 Markov E=    -406.2810108     t=   152185.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38914  did not converge
Qu      38914 E=   389054.0196085963 steps= 6219 RMS= 0.47244E-02 Markov E=    -406.2810108     t=   152219.1
Qu      38915 E=     -405.1658325391 steps=  351 RMS= 0.92204E-03 Markov E=    -406.2810108     t=   152220.1
Qu      38916 E=     -405.1658559342 steps=  358 RMS= 0.86218E-03 Markov E=    -405.1658325     t=   152221.2
Qu      38917 E=     -383.5975837676 steps=  436 RMS= 0.93225E-03 Markov E=    -405.1658559     t=   152222.6
Qu      38918 E=     -405.1658429928 steps=  386 RMS= 0.98625E-03 Markov E=    -405.1658559     t=   152223.7
Qu      38919 E=     -405.1658582264 steps=  312 RMS= 0.96000E-03 Markov E=    -405.1658430     t=   152224.5
Qu      38920 E=     -401.9458393966 steps=  461 RMS= 0.85667E-03 Markov E=    -405.1658582     t=   152226.0
Qu      38921 E=     -397.7530371333 steps=  450 RMS= 0.93601E-03 Markov E=    -405.1658582     t=   152227.4
Qu      38922 E=     -397.7530408378 steps=  400 RMS= 0.89875E-03 Markov E=    -405.1658582     t=   152228.6
Qu      38923 E=     -395.2100542002 steps=  413 RMS= 0.98097E-03 Markov E=    -405.1658582     t=   152229.9
Qu      38924 E=     -390.7687124826 steps=  537 RMS= 0.63419E-03 Markov E=    -405.1658582     t=   152231.7
Qu      38925 E=     -391.1348433494 steps=  688 RMS= 0.82253E-03 Markov E=    -405.1658582     t=   152234.5
Qu      38926 E=     -405.1658613869 steps=  346 RMS= 0.88105E-03 Markov E=    -405.1658582     t=   152235.4
Qu      38927 E=     -405.1658622604 steps=  665 RMS= 0.94649E-03 Markov E=    -405.1658614     t=   152238.0
Qu      38928 E=     -396.1222410640 steps=  735 RMS= 0.95534E-03 Markov E=    -405.1658623     t=   152241.0
Qu      38929 E=     -397.7530452214 steps=  434 RMS= 0.95883E-03 Markov E=    -405.1658623     t=   152242.3
Qu      38930 E=     -405.1658383187 steps=  319 RMS= 0.90824E-03 Markov E=    -405.1658623     t=   152243.2
Qu      38931 E=     -397.7530321975 steps=  440 RMS= 0.98904E-03 Markov E=    -405.1658383     t=   152244.6
Qu      38932 E=     -389.1740275020 steps=  660 RMS= 0.98998E-03 Markov E=    -405.1658383     t=   152247.1
Qu      38933 E=     -405.1658464876 steps=  297 RMS= 0.99086E-03 Markov E=    -405.1658383     t=   152247.9
Qu      38934 E=     -397.7530347764 steps=  450 RMS= 0.96374E-03 Markov E=    -405.1658465     t=   152249.3
Qu      38935 E=     -395.2100453376 steps=  386 RMS= 0.99707E-03 Markov E=    -405.1658465     t=   152250.4
Qu      38936 E=     -397.7530204618 steps=  827 RMS= 0.95061E-03 Markov E=    -405.1658465     t=   152253.9
Qu      38937 E=     -405.1897036680 steps=  637 RMS= 0.95909E-03 Markov E=    -405.1658465     t=   152256.3
Qu      38938 E=     -403.4645310191 steps=  607 RMS= 0.64545E-03 Markov E=    -405.1897037     t=   152258.5
Qu      38939 E=     -396.8661712499 steps=  678 RMS= 0.86655E-03 Markov E=    -403.4645310     t=   152261.2
Qu      38940 E=     -396.8661748344 steps=  431 RMS= 0.91652E-03 Markov E=    -403.4645310     t=   152262.6
Qu      38941 E=     -386.1866008696 steps=  492 RMS= 0.68527E-03 Markov E=    -403.4645310     t=   152264.2
Qu      38942 E=     -395.0217041779 steps=  469 RMS= 0.87945E-03 Markov E=    -403.4645310     t=   152265.7
Qu      38943 E=     -396.8661689222 steps=  420 RMS= 0.95379E-03 Markov E=    -403.4645310     t=   152267.0
Qu      38944 E=     -395.5355550233 steps=  554 RMS= 0.98363E-03 Markov E=    -396.8661689     t=   152269.0
Qu      38945 E=     -403.4645013409 steps=  429 RMS= 0.98282E-03 Markov E=    -396.8661689     t=   152270.4
Qu      38946 E=     -396.8661813032 steps=  549 RMS= 0.87836E-03 Markov E=    -403.4645013     t=   152272.3
Qu      38947 E=     -403.4644840859 steps=  322 RMS= 0.94919E-03 Markov E=    -403.4645013     t=   152273.2
Qu      38948 E=     -388.4190485611 steps=  739 RMS= 0.94401E-03 Markov E=    -403.4644841     t=   152276.1
Qu      38949 E=     -405.0316515092 steps=  495 RMS= 0.95523E-03 Markov E=    -403.4644841     t=   152277.8
Qu      38950 E=     -405.0132107910 steps=  538 RMS= 0.98537E-03 Markov E=    -405.0316515     t=   152279.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      38951 E=     -394.4773676116 steps=  658 RMS= 0.71470E-03 Markov E=    -405.0132108     t=   152282.2
Qu      38952 E=     -383.8645245164 steps= 1074 RMS= 0.83730E-03 Markov E=    -405.0132108     t=   152286.9
Qu      38953 E=     -405.0131979597 steps=  492 RMS= 0.98460E-03 Markov E=    -405.0132108     t=   152288.5
Qu      38954 E=     -393.8859163840 steps=  627 RMS= 0.63323E-03 Markov E=    -405.0131980     t=   152290.8
Qu      38955 E=     -405.0132123863 steps=  389 RMS= 0.97895E-03 Markov E=    -405.0131980     t=   152292.0
Qu      38956 E=     -405.0132112123 steps=  443 RMS= 0.62494E-03 Markov E=    -405.0132124     t=   152293.4
Qu      38957 E=     -399.7472624144 steps=  333 RMS= 0.80704E-03 Markov E=    -405.0132112     t=   152294.3
Qu      38958 E=     -405.0132082956 steps=  466 RMS= 0.94742E-03 Markov E=    -405.0132112     t=   152295.8
Qu      38959 E=     -405.0131845426 steps=  434 RMS= 0.94467E-03 Markov E=    -405.0132083     t=   152297.2
Qu      38960 E=     -405.0132080322 steps=  492 RMS= 0.92051E-03 Markov E=    -405.0131845     t=   152298.8
Qu      38961 E=     -401.8298782859 steps=  594 RMS= 0.92369E-03 Markov E=    -405.0132080     t=   152301.1
Qu      38962 E=     -408.5791186861 steps=  503 RMS= 0.81028E-03 Markov E=    -405.0132080     t=   152302.8
Qu      38963 E=     -405.3686050820 steps=  901 RMS= 0.95986E-03 Markov E=    -408.5791187     t=   152306.7
Qu      38964 E=     -400.4617256642 steps=  539 RMS= 0.90082E-03 Markov E=    -408.5791187     t=   152308.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38965  did not converge
Qu      38965 E=   557878.4014219681 steps= 5564 RMS= 0.31392E-02 Markov E=    -408.5791187     t=   152338.9
Qu      38966 E=     -405.3832962572 steps=  523 RMS= 0.84919E-03 Markov E=    -408.5791187     t=   152340.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38967  did not converge
Qu      38967 E=   554157.6205938932 steps= 6747 RMS= 0.11274E-01 Markov E=    -408.5791187     t=   152377.0
Qu      38968 E=     -408.5791151610 steps=  511 RMS= 0.92316E-03 Markov E=    -408.5791187     t=   152378.7
Qu      38969 E=     -401.5026817436 steps=  723 RMS= 0.92688E-03 Markov E=    -408.5791152     t=   152381.6
Qu      38970 E=     -398.1405553384 steps=  742 RMS= 0.94451E-03 Markov E=    -408.5791152     t=   152384.7
Qu      38971 E=     -401.8339123859 steps=  514 RMS= 0.95277E-03 Markov E=    -408.5791152     t=   152386.4
Qu      38972 E=     -408.5791209807 steps=  529 RMS= 0.75989E-03 Markov E=    -408.5791152     t=   152388.3
Qu      38973 E=     -408.5790892188 steps=  554 RMS= 0.97988E-03 Markov E=    -408.5791210     t=   152390.3
Qu      38974 E=     -408.5790881779 steps=  403 RMS= 0.92344E-03 Markov E=    -408.5790892     t=   152391.6
Qu      38975 E=     -390.0209249480 steps=  451 RMS= 0.94229E-03 Markov E=    -408.5790882     t=   152393.0
Qu      38976 E=     -408.5790883840 steps=  375 RMS= 0.87088E-03 Markov E=    -408.5790882     t=   152394.1
Qu      38977 E=     -405.3688324815 steps=  527 RMS= 0.91938E-03 Markov E=    -408.5790884     t=   152396.0
Qu      38978 E=     -405.3899142453 steps=  752 RMS= 0.94261E-03 Markov E=    -408.5790884     t=   152399.0
Qu      38979 E=     -405.3832947563 steps=  657 RMS= 0.81279E-03 Markov E=    -408.5790884     t=   152401.5
Qu      38980 E=     -405.3655158363 steps=  369 RMS= 0.83871E-03 Markov E=    -405.3832948     t=   152402.6
Qu      38981 E=     -405.3655325978 steps=  413 RMS= 0.97523E-03 Markov E=    -405.3655158     t=   152403.9
Qu      38982 E=     -400.1460178070 steps=  420 RMS= 0.98754E-03 Markov E=    -405.3655326     t=   152405.2
Qu      38983 E=     -408.5791168302 steps=  464 RMS= 0.84124E-03 Markov E=    -405.3655326     t=   152406.7
Qu      38984 E=     -405.0131903315 steps=  781 RMS= 0.83645E-03 Markov E=    -408.5791168     t=   152409.9
Qu      38985 E=     -408.5790449768 steps=  325 RMS= 0.89743E-03 Markov E=    -408.5791168     t=   152410.8
Qu      38986 E=     -405.3655117271 steps=  511 RMS= 0.80696E-03 Markov E=    -408.5790450     t=   152412.5
Qu      38987 E=     -405.0132141057 steps=  501 RMS= 0.73111E-03 Markov E=    -408.5790450     t=   152414.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   38988  did not converge
Qu      38988 E=   407361.8261342126 steps= 8231 RMS= 0.27294E-02 Markov E=    -408.5790450     t=   152459.4
Qu      38989 E=     -408.5790972506 steps=  401 RMS= 0.95666E-03 Markov E=    -408.5790450     t=   152460.6
Qu      38990 E=     -399.0019788454 steps=  629 RMS= 0.92487E-03 Markov E=    -408.5790973     t=   152462.9
Qu      38991 E=     -408.5791083987 steps=  444 RMS= 0.91717E-03 Markov E=    -408.5790973     t=   152464.4
Qu      38992 E=     -405.3655348414 steps=  475 RMS= 0.82679E-03 Markov E=    -408.5791084     t=   152466.0
Qu      38993 E=     -405.3655471251 steps=  686 RMS= 0.76266E-03 Markov E=    -408.5791084     t=   152468.7
Qu      38994 E=     -383.2876352804 steps=  618 RMS= 0.94129E-03 Markov E=    -405.3655471     t=   152471.0
Qu      38995 E=     -367.8079981562 steps=  780 RMS= 0.85048E-03 Markov E=    -405.3655471     t=   152474.1
Qu      38996 E=     -393.8041192147 steps=  399 RMS= 0.89802E-03 Markov E=    -405.3655471     t=   152475.4
Qu      38997 E=     -378.3951357704 steps=  757 RMS= 0.86815E-03 Markov E=    -405.3655471     t=   152478.5
Qu      38998 E=     -391.4562632527 steps=  492 RMS= 0.83806E-03 Markov E=    -405.3655471     t=   152480.1
Qu      38999 E=     -404.9782951220 steps=  973 RMS= 0.67872E-03 Markov E=    -405.3655471     t=   152484.4
Qu      39000 E=     -405.0132413628 steps=  532 RMS= 0.87263E-03 Markov E=    -404.9782951     t=   152486.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      39001 E=     -400.2924077539 steps=  462 RMS= 0.90795E-03 Markov E=    -405.0132414     t=   152487.8
Qu      39002 E=     -405.0131798299 steps=  414 RMS= 0.93230E-03 Markov E=    -405.0132414     t=   152489.1
Qu      39003 E=     -405.0132093225 steps=  506 RMS= 0.92138E-03 Markov E=    -405.0131798     t=   152490.8
Qu      39004 E=     -408.8966344968 steps=  331 RMS= 0.90178E-03 Markov E=    -405.0132093     t=   152491.8
Qu      39005 E=     -395.1883326768 steps=  723 RMS= 0.84469E-03 Markov E=    -408.8966345     t=   152494.7
Qu      39006 E=     -389.3481267759 steps=  726 RMS= 0.81033E-03 Markov E=    -408.8966345     t=   152497.6
Qu      39007 E=     2097.3947681066 steps=  918 RMS= 0.96942E-03 Markov E=    -408.8966345     t=   152501.5
Qu      39008 E=     -405.0132081435 steps=  467 RMS= 0.83468E-03 Markov E=    -408.8966345     t=   152503.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39009  did not converge
Qu      39009 E=   418582.1273779065 steps= 7362 RMS= 0.65834E-02 Markov E=    -408.8966345     t=   152543.8
Qu      39010 E=     -405.0132119271 steps=  455 RMS= 0.80092E-03 Markov E=    -408.8966345     t=   152545.2
WARNING - Quench   39011  did not converge
Qu      39011 E=   947655.9201844810 steps=10000 RMS=  1.6884     Markov E=    -405.0132119     t=   152600.7
Qu      39012 E=     -405.0131728457 steps=  358 RMS= 0.94440E-03 Markov E=    -405.0132119     t=   152601.7
Qu      39013 E=     -408.8966294361 steps=  394 RMS= 0.90957E-03 Markov E=    -405.0131728     t=   152602.9
Qu      39014 E=     -405.0132046458 steps=  675 RMS= 0.95951E-03 Markov E=    -408.8966294     t=   152605.6
Qu      39015 E=     -386.3093225789 steps=  919 RMS= 0.85279E-03 Markov E=    -408.8966294     t=   152609.4
Qu      39016 E=     -405.0132055310 steps=  432 RMS= 0.98832E-03 Markov E=    -408.8966294     t=   152610.7
Qu      39017 E=     -408.8966098785 steps=  405 RMS= 0.99904E-03 Markov E=    -408.8966294     t=   152612.0
Qu      39018 E=     -405.0132150223 steps=  492 RMS= 0.86958E-03 Markov E=    -408.8966099     t=   152613.6
Qu      39019 E=     -408.8966282559 steps=  344 RMS= 0.93158E-03 Markov E=    -408.8966099     t=   152614.6
Qu      39020 E=     -384.3471407607 steps=  687 RMS= 0.99100E-03 Markov E=    -408.8966283     t=   152617.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39021  did not converge
Qu      39021 E=   414860.9765888570 steps= 5801 RMS= 0.17946E-02 Markov E=    -408.8966283     t=   152649.2
Qu      39022 E=     -406.3562911836 steps=  349 RMS= 0.89840E-03 Markov E=    -408.8966283     t=   152650.1
Qu      39023 E=     -401.2147025638 steps=  440 RMS= 0.92185E-03 Markov E=    -408.8966283     t=   152651.5
Qu      39024 E=     -405.0132037259 steps=  427 RMS= 0.98142E-03 Markov E=    -408.8966283     t=   152652.9
Qu      39025 E=     -408.8966169361 steps=  322 RMS= 0.88690E-03 Markov E=    -408.8966283     t=   152653.8
Qu      39026 E=     -409.4956423070 steps=  367 RMS= 0.95536E-03 Markov E=    -408.8966169     t=   152654.8
Qu      39027 E=     -404.8118691242 steps=  398 RMS= 0.90668E-03 Markov E=    -409.4956423     t=   152656.0
Qu      39028 E=     -409.4807622144 steps=  563 RMS= 0.76034E-03 Markov E=    -409.4956423     t=   152658.1
Qu      39029 E=     -397.1322769567 steps=  688 RMS= 0.98101E-03 Markov E=    -409.4807622     t=   152660.9
Qu      39030 E=     -405.0527335595 steps=  571 RMS= 0.82044E-03 Markov E=    -409.4807622     t=   152663.0
Qu      39031 E=     -409.4807555287 steps=  389 RMS= 0.88510E-03 Markov E=    -409.4807622     t=   152664.1
Qu      39032 E=     -404.8118531121 steps=  563 RMS= 0.89760E-03 Markov E=    -409.4807555     t=   152666.2
Qu      39033 E=     -409.4807234947 steps=  354 RMS= 0.96266E-03 Markov E=    -409.4807555     t=   152667.2
Qu      39034 E=     -403.8306871079 steps=  922 RMS= 0.78107E-03 Markov E=    -409.4807235     t=   152671.1
Qu      39035 E=     -409.4807534321 steps=  445 RMS= 0.93714E-03 Markov E=    -409.4807235     t=   152672.5
Qu      39036 E=     -405.0527139060 steps=  434 RMS= 0.92896E-03 Markov E=    -409.4807534     t=   152673.9
WARNING - Quench   39037  did not converge
Qu      39037 E=  1644852.7955060920 steps=10000 RMS=  1.4114     Markov E=    -405.0527139     t=   152729.0
Qu      39038 E=     -396.0812188214 steps=  687 RMS= 0.97699E-03 Markov E=    -405.0527139     t=   152731.7
Qu      39039 E=     -405.0527201188 steps=  456 RMS= 0.95428E-03 Markov E=    -405.0527139     t=   152733.3
Qu      39040 E=     -386.5793018712 steps=  538 RMS= 0.99926E-03 Markov E=    -405.0527201     t=   152735.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39041  did not converge
Qu      39041 E=  1644854.3820344680 steps= 7658 RMS= 0.14063E-01 Markov E=    -405.0527201     t=   152777.5
Qu      39042 E=     -409.4807570108 steps=  554 RMS= 0.90306E-03 Markov E=    -405.0527201     t=   152779.5
Qu      39043 E=     -409.4807315435 steps=  324 RMS= 0.78302E-03 Markov E=    -409.4807570     t=   152780.4
Qu      39044 E=     -393.6589806426 steps=  498 RMS= 0.85512E-03 Markov E=    -409.4807315     t=   152782.1
Qu      39045 E=     -404.8226466212 steps=  610 RMS= 0.85637E-03 Markov E=    -409.4807315     t=   152784.4
Qu      39046 E=     -409.4807473147 steps=  370 RMS= 0.85561E-03 Markov E=    -409.4807315     t=   152785.5
Qu      39047 E=     -409.4807347809 steps=  320 RMS= 0.86552E-03 Markov E=    -409.4807473     t=   152786.4
Qu      39048 E=     -405.0527427586 steps= 1094 RMS= 0.86632E-03 Markov E=    -409.4807348     t=   152791.2
Qu      39049 E=     -404.8118537499 steps=  504 RMS= 0.80663E-03 Markov E=    -409.4807348     t=   152792.9
Qu      39050 E=     -381.2066255383 steps=  824 RMS= 0.91323E-03 Markov E=    -409.4807348     t=   152796.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      39051 E=     -387.7773059036 steps=  489 RMS= 0.96810E-03 Markov E=    -409.4807348     t=   152798.0
Qu      39052 E=     -398.2496790440 steps=  505 RMS= 0.78727E-03 Markov E=    -409.4807348     t=   152799.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39053  did not converge
Qu      39053 E=   609772.7777391840 steps= 5613 RMS= 0.87918E-02 Markov E=    -409.4807348     t=   152830.6
Qu      39054 E=     -405.0524790193 steps=  584 RMS= 0.90961E-03 Markov E=    -409.4807348     t=   152832.8
Qu      39055 E=     -409.4807513590 steps=  418 RMS= 0.96421E-03 Markov E=    -409.4807348     t=   152834.1
Qu      39056 E=     -409.4807406620 steps=  492 RMS= 0.84464E-03 Markov E=    -409.4807514     t=   152835.8
Qu      39057 E=     -392.3410454914 steps=  837 RMS= 0.64821E-03 Markov E=    -409.4807407     t=   152839.3
Qu      39058 E=     -409.4807237062 steps=  396 RMS= 0.80822E-03 Markov E=    -409.4807407     t=   152840.4
Qu      39059 E=     -396.2987602062 steps=  450 RMS= 0.95198E-03 Markov E=    -409.4807237     t=   152841.9
Qu      39060 E=     -409.4807524140 steps=  665 RMS= 0.91664E-03 Markov E=    -409.4807237     t=   152844.5
Qu      39061 E=     -409.4807631157 steps=  489 RMS= 0.78300E-03 Markov E=    -409.4807524     t=   152846.1
Qu      39062 E=     -393.7278487200 steps=  681 RMS= 0.92436E-03 Markov E=    -409.4807631     t=   152848.8
Qu      39063 E=     -405.0527217328 steps=  466 RMS= 0.94020E-03 Markov E=    -409.4807631     t=   152850.4
Qu      39064 E=     -405.0526985631 steps=  418 RMS= 0.98243E-03 Markov E=    -409.4807631     t=   152851.7
Qu      39065 E=     -409.4956438343 steps=  505 RMS= 0.92263E-03 Markov E=    -409.4807631     t=   152853.4
Qu      39066 E=     -404.8193949583 steps=  623 RMS= 0.88111E-03 Markov E=    -409.4956438     t=   152855.8
Qu      39067 E=     -409.4956395071 steps=  448 RMS= 0.87970E-03 Markov E=    -409.4956438     t=   152857.2
Qu      39068 E=     -404.8118682259 steps=  433 RMS= 0.94420E-03 Markov E=    -409.4956395     t=   152858.6
Qu      39069 E=     3287.3544281803 steps=  902 RMS= 0.95754E-03 Markov E=    -409.4956395     t=   152862.4
Qu      39070 E=     -397.3365071224 steps=  537 RMS= 0.96489E-03 Markov E=    -409.4956395     t=   152864.4
WARNING - Quench   39071  did not converge
Qu      39071 E=  1644865.3345243690 steps=10000 RMS=  1.2700     Markov E=    -409.4956395     t=   152919.8
Qu      39072 E=     -393.5903692591 steps=  508 RMS= 0.96960E-03 Markov E=    -409.4956395     t=   152921.5
Qu      39073 E=     -404.8118907034 steps=  963 RMS= 0.86389E-03 Markov E=    -409.4956395     t=   152925.8
Qu      39074 E=     -404.8119025280 steps=  535 RMS= 0.91343E-03 Markov E=    -404.8118907     t=   152927.8
Qu      39075 E=     -409.4956293044 steps=  608 RMS= 0.98007E-03 Markov E=    -404.8119025     t=   152930.1
Qu      39076 E=     -393.6688067580 steps=  617 RMS= 0.93060E-03 Markov E=    -409.4956293     t=   152932.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39077  did not converge
Qu      39077 E=     -394.8502957639 steps=  994 RMS= 0.36545E-01 Markov E=    -409.4956293     t=   152936.9
Qu      39078 E=     -383.0600239043 steps=  918 RMS= 0.71107E-03 Markov E=    -409.4956293     t=   152940.8
Qu      39079 E=     -399.9378452341 steps=  757 RMS= 0.82969E-03 Markov E=    -409.4956293     t=   152943.9
Qu      39080 E=     -409.4956509772 steps= 1131 RMS= 0.77166E-03 Markov E=    -409.4956293     t=   152949.1
Qu      39081 E=     -399.1117854365 steps=  726 RMS= 0.89679E-03 Markov E=    -409.4956510     t=   152952.0
Qu      39082 E=     -402.8151656168 steps=  434 RMS= 0.95807E-03 Markov E=    -409.4956510     t=   152953.3
Qu      39083 E=     -409.4956359854 steps=  419 RMS= 0.93366E-03 Markov E=    -409.4956510     t=   152954.6
Qu      39084 E=     -408.5791107350 steps=  477 RMS= 0.98091E-03 Markov E=    -409.4956360     t=   152956.2
Qu      39085 E=     -405.3655474230 steps=  515 RMS= 0.95275E-03 Markov E=    -408.5791107     t=   152958.0
Qu      39086 E=     -409.4807346201 steps=  457 RMS= 0.85012E-03 Markov E=    -408.5791107     t=   152959.6
Qu      39087 E=     -405.0574903070 steps=  421 RMS= 0.95159E-03 Markov E=    -409.4807346     t=   152960.9
Qu      39088 E=     -409.4807277535 steps=  348 RMS= 0.87737E-03 Markov E=    -409.4807346     t=   152961.9
Qu      39089 E=     -409.4807393839 steps=  423 RMS= 0.98725E-03 Markov E=    -409.4807278     t=   152963.2
Qu      39090 E=     -409.4807367796 steps=  352 RMS= 0.95205E-03 Markov E=    -409.4807394     t=   152964.2
Qu      39091 E=     -398.2496366803 steps=  727 RMS= 0.76905E-03 Markov E=    -409.4807368     t=   152967.1
Qu      39092 E=     -398.2496610906 steps=  441 RMS= 0.89048E-03 Markov E=    -409.4807368     t=   152968.6
Qu      39093 E=     -392.7525675828 steps=  423 RMS= 0.97551E-03 Markov E=    -409.4807368     t=   152969.9
Qu      39094 E=     -387.0580750661 steps=  565 RMS= 0.93646E-03 Markov E=    -409.4807368     t=   152971.9
Qu      39095 E=     -391.2527960767 steps=  827 RMS= 0.98385E-03 Markov E=    -409.4807368     t=   152975.4
Qu      39096 E=     -405.0526628596 steps=  431 RMS= 0.89493E-03 Markov E=    -409.4807368     t=   152976.7
Qu      39097 E=     -386.5368238135 steps=  645 RMS= 0.84848E-03 Markov E=    -409.4807368     t=   152979.2
Qu      39098 E=   147603.2210834804 steps= 3488 RMS= 0.79401E-03 Markov E=    -409.4807368     t=   152997.6
Qu      39099 E=     -396.0979960838 steps=  580 RMS= 0.99862E-03 Markov E=    -409.4807368     t=   152999.7
Qu      39100 E=     -405.0527298287 steps=  500 RMS= 0.82097E-03 Markov E=    -409.4807368     t=   153001.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      39101 E=     -396.0978474977 steps=  447 RMS= 0.86075E-03 Markov E=    -409.4807368     t=   153002.9
Qu      39102 E=     -391.7996594817 steps=  630 RMS= 0.81092E-03 Markov E=    -409.4807368     t=   153005.3
Qu      39103 E=     -409.4995096429 steps=  966 RMS= 0.83672E-03 Markov E=    -409.4807368     t=   153009.5
Qu      39104 E=     -409.4807565020 steps=  475 RMS= 0.95412E-03 Markov E=    -409.4995096     t=   153011.1
Qu      39105 E=     -409.4807493761 steps=  362 RMS= 0.75351E-03 Markov E=    -409.4807565     t=   153012.1
Qu      39106 E=     -388.8575888324 steps=  485 RMS= 0.69308E-03 Markov E=    -409.4807494     t=   153013.7
WARNING - Quench   39107  did not converge
Qu      39107 E=  1734944.7861962670 steps=10000 RMS= 0.19635     Markov E=    -409.4807494     t=   153069.3
Qu      39108 E=     -403.8242316917 steps=  441 RMS= 0.93322E-03 Markov E=    -409.4807494     t=   153070.7
Qu      39109 E=     -397.7043437165 steps=  750 RMS= 0.91583E-03 Markov E=    -409.4807494     t=   153073.8
Qu      39110 E=     -387.0928295552 steps=  828 RMS= 0.89285E-03 Markov E=    -409.4807494     t=   153077.3
Qu      39111 E=     -405.0527392831 steps=  446 RMS= 0.98177E-03 Markov E=    -409.4807494     t=   153078.8
Qu      39112 E=     -392.4317104789 steps=  702 RMS= 0.72630E-03 Markov E=    -409.4807494     t=   153081.6
Qu      39113 E=     -404.8240983897 steps=  567 RMS= 0.78534E-03 Markov E=    -409.4807494     t=   153083.7
Qu      39114 E=     -405.0856595393 steps=  710 RMS= 0.87871E-03 Markov E=    -409.4807494     t=   153086.5
Qu      39115 E=     -409.4807560585 steps=  499 RMS= 0.92331E-03 Markov E=    -409.4807494     t=   153088.2
Qu      39116 E=     -390.0528953853 steps=  860 RMS= 0.99803E-03 Markov E=    -409.4807561     t=   153091.9
Qu      39117 E=     -397.2025937245 steps=  454 RMS= 0.82306E-03 Markov E=    -409.4807561     t=   153093.4
Qu      39118 E=     -405.0527207571 steps=  477 RMS= 0.93898E-03 Markov E=    -409.4807561     t=   153095.0
Qu      39119 E=     -392.1410515639 steps=  464 RMS= 0.93052E-03 Markov E=    -409.4807561     t=   153096.5
Qu      39120 E=     -409.4807087576 steps=  402 RMS= 0.91695E-03 Markov E=    -409.4807561     t=   153097.8
Qu      39121 E=     -395.8719733464 steps=  749 RMS= 0.68215E-03 Markov E=    -409.4807088     t=   153100.8
Qu      39122 E=     -385.3938184176 steps=  665 RMS= 0.72310E-03 Markov E=    -409.4807088     t=   153103.5
Qu      39123 E=     -409.4807475196 steps=  371 RMS= 0.92719E-03 Markov E=    -409.4807088     t=   153104.5
Qu      39124 E=     -395.8837131333 steps=  863 RMS= 0.95704E-03 Markov E=    -409.4807475     t=   153108.2
Qu      39125 E=     -409.4807584137 steps=  565 RMS= 0.78277E-03 Markov E=    -409.4807475     t=   153110.2
Qu      39126 E=     -389.6292601348 steps=  951 RMS= 0.81378E-03 Markov E=    -409.4807584     t=   153114.3
Qu      39127 E=     -405.0525544073 steps=  790 RMS= 0.88505E-03 Markov E=    -409.4807584     t=   153117.5
Qu      39128 E=     -407.4974666327 steps=  787 RMS= 0.93976E-03 Markov E=    -409.4807584     t=   153120.7
Qu      39129 E=     -409.4807188330 steps=  511 RMS= 0.94723E-03 Markov E=    -409.4807584     t=   153122.5
Qu      39130 E=     -393.3263073601 steps=  544 RMS= 0.96144E-03 Markov E=    -409.4807188     t=   153124.4
Qu      39131 E=     -405.0527179441 steps=  483 RMS= 0.94425E-03 Markov E=    -409.4807188     t=   153126.0
Qu      39132 E=     -397.2025590909 steps=  441 RMS= 0.98765E-03 Markov E=    -409.4807188     t=   153127.4
Qu      39133 E=     -405.0864120939 steps=  780 RMS= 0.76588E-03 Markov E=    -409.4807188     t=   153130.6
Qu      39134 E=     -393.5504578433 steps=  836 RMS= 0.90881E-03 Markov E=    -409.4807188     t=   153134.1
Qu      39135 E=     -386.1724194670 steps=  505 RMS= 0.96603E-03 Markov E=    -409.4807188     t=   153135.8
Qu      39136 E=     -404.8118634414 steps=  622 RMS= 0.99120E-03 Markov E=    -409.4807188     t=   153138.2
Qu      39137 E=     -405.0526669202 steps=  493 RMS= 0.98915E-03 Markov E=    -409.4807188     t=   153139.9
Qu      39138 E=     -378.3834474941 steps=  721 RMS= 0.96755E-03 Markov E=    -409.4807188     t=   153142.8
Qu      39139 E=     -405.0527157004 steps=  451 RMS= 0.76586E-03 Markov E=    -409.4807188     t=   153144.2
Qu      39140 E=     -409.4807413280 steps=  326 RMS= 0.97466E-03 Markov E=    -409.4807188     t=   153145.1
Qu      39141 E=     -393.1726430521 steps=  639 RMS= 0.75150E-03 Markov E=    -409.4807413     t=   153147.5
Qu      39142 E=     -392.8029912789 steps=  665 RMS= 0.95856E-03 Markov E=    -409.4807413     t=   153150.1
Qu      39143 E=     -409.4807599298 steps=  378 RMS= 0.99275E-03 Markov E=    -409.4807413     t=   153151.2
Qu      39144 E=     -405.0527342105 steps=  451 RMS= 0.95400E-03 Markov E=    -409.4807599     t=   153152.7
Qu      39145 E=     -406.1433025858 steps= 1006 RMS= 0.69269E-03 Markov E=    -409.4807599     t=   153157.2
Qu      39146 E=     -402.6568907411 steps=  487 RMS= 0.92139E-03 Markov E=    -406.1433026     t=   153158.8
Qu      39147 E=     -400.1071403498 steps=  516 RMS= 0.94010E-03 Markov E=    -406.1433026     t=   153160.7
Qu      39148 E=     -392.0442221614 steps=  594 RMS= 0.96697E-03 Markov E=    -406.1433026     t=   153162.9
Qu      39149 E=     -394.6368828419 steps=  633 RMS= 0.76994E-03 Markov E=    -406.1433026     t=   153165.3
Qu      39150 E=     -401.5545077191 steps=  652 RMS= 0.97270E-03 Markov E=    -406.1433026     t=   153167.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      39151 E=     -402.6568816751 steps=  537 RMS= 0.83890E-03 Markov E=    -406.1433026     t=   153169.7
Qu      39152 E=     -402.6568519732 steps=  477 RMS= 0.98204E-03 Markov E=    -406.1433026     t=   153171.3
Qu      39153 E=     -400.5883961023 steps=  433 RMS= 0.68697E-03 Markov E=    -406.1433026     t=   153172.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39154  did not converge
Qu      39154 E=   557880.8310264557 steps= 6111 RMS= 0.40090E-02 Markov E=    -406.1433026     t=   153206.2
Qu      39155 E=     -400.1071727798 steps=  777 RMS= 0.75026E-03 Markov E=    -406.1433026     t=   153209.4
Qu      39156 E=     -402.6717001020 steps=  491 RMS= 0.72753E-03 Markov E=    -406.1433026     t=   153211.1
Qu      39157 E=     -401.4037617079 steps=  545 RMS= 0.80248E-03 Markov E=    -406.1433026     t=   153213.0
Qu      39158 E=     -402.6717129380 steps=  654 RMS= 0.89951E-03 Markov E=    -406.1433026     t=   153215.6
Qu      39159 E=     -408.5791159272 steps=  395 RMS= 0.83731E-03 Markov E=    -406.1433026     t=   153216.8
Qu      39160 E=     -389.9784903815 steps=  895 RMS= 0.90313E-03 Markov E=    -408.5791159     t=   153220.7
Qu      39161 E=     -402.7091168831 steps=  534 RMS= 0.81394E-03 Markov E=    -408.5791159     t=   153222.6
Qu      39162 E=     -405.0133132265 steps=  816 RMS= 0.99025E-03 Markov E=    -408.5791159     t=   153226.0
Qu      39163 E=     -398.1400468567 steps=  505 RMS= 0.90129E-03 Markov E=    -408.5791159     t=   153227.8
Qu      39164 E=     -408.5790535099 steps=  318 RMS= 0.94324E-03 Markov E=    -408.5791159     t=   153228.7
Qu      39165 E=     -394.2052783156 steps=  540 RMS= 0.94361E-03 Markov E=    -408.5790535     t=   153230.6
Qu      39166 E=     -408.5791086165 steps=  727 RMS= 0.97560E-03 Markov E=    -408.5790535     t=   153233.5
Qu      39167 E=     -405.4361737634 steps=  396 RMS= 0.95662E-03 Markov E=    -408.5791086     t=   153234.7
Qu      39168 E=     -401.6284645996 steps=  566 RMS= 0.98384E-03 Markov E=    -405.4361738     t=   153236.7
Qu      39169 E=     -401.6284509255 steps=  524 RMS= 0.84093E-03 Markov E=    -405.4361738     t=   153238.6
Qu      39170 E=     -396.8335318704 steps=  878 RMS= 0.96016E-03 Markov E=    -405.4361738     t=   153242.2
Qu      39171 E=     -387.9106948897 steps=  803 RMS= 0.96908E-03 Markov E=    -405.4361738     t=   153245.6
Qu      39172 E=     -405.4361837544 steps=  434 RMS= 0.97686E-03 Markov E=    -405.4361738     t=   153246.9
Qu      39173 E=     -401.6463002753 steps=  529 RMS= 0.99623E-03 Markov E=    -405.4361838     t=   153248.8
Qu      39174 E=     -380.0835235975 steps=  611 RMS= 0.94795E-03 Markov E=    -405.4361838     t=   153251.1
Qu      39175 E=     -396.2402647011 steps=  557 RMS= 0.99072E-03 Markov E=    -405.4361838     t=   153253.1
Qu      39176 E=     -405.4362034931 steps=  334 RMS= 0.83745E-03 Markov E=    -405.4361838     t=   153254.0
Qu      39177 E=     -401.6415365061 steps=  486 RMS= 0.80462E-03 Markov E=    -405.4362035     t=   153255.7
Qu      39178 E=     -405.4361874761 steps=  366 RMS= 0.98658E-03 Markov E=    -405.4362035     t=   153256.8
Qu      39179 E=     -395.8038609796 steps=  786 RMS= 0.58925E-03 Markov E=    -405.4361875     t=   153260.0
Qu      39180 E=     -393.8242555783 steps=  580 RMS= 0.95760E-03 Markov E=    -405.4361875     t=   153262.2
Qu      39181 E=     -404.1398047638 steps=  396 RMS= 0.98622E-03 Markov E=    -405.4361875     t=   153263.4
Qu      39182 E=     -397.8429988248 steps=  910 RMS= 0.99716E-03 Markov E=    -405.4361875     t=   153267.2
Qu      39183 E=     -405.4362038046 steps=  444 RMS= 0.89765E-03 Markov E=    -405.4361875     t=   153268.7
Qu      39184 E=     -382.6646212310 steps=  590 RMS= 0.83914E-03 Markov E=    -405.4362038     t=   153270.9
WARNING - Quench   39185  did not converge
Qu      39185 E=  1014869.2886201650 steps=10000 RMS=  3.8403     Markov E=    -405.4362038     t=   153324.8
Qu      39186 E=     -401.6284406704 steps=  441 RMS= 0.92821E-03 Markov E=    -405.4362038     t=   153326.2
Qu      39187 E=     -401.2502597658 steps=  484 RMS= 0.96399E-03 Markov E=    -405.4362038     t=   153327.9
Qu      39188 E=     -405.4362043135 steps=  509 RMS= 0.83614E-03 Markov E=    -405.4362038     t=   153329.6
Qu      39189 E=     -405.4362068123 steps=  359 RMS= 0.69829E-03 Markov E=    -405.4362043     t=   153330.6
Qu      39190 E=     -396.9623196275 steps=  435 RMS= 0.94829E-03 Markov E=    -405.4362068     t=   153332.0
Qu      39191 E=     -391.4627882830 steps=  447 RMS= 0.92371E-03 Markov E=    -405.4362068     t=   153333.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39192  did not converge
Qu      39192 E=   407371.9182802982 steps= 7120 RMS= 0.54129E-02 Markov E=    -405.4362068     t=   153372.3
Qu      39193 E=     -401.2502635023 steps=  453 RMS= 0.92091E-03 Markov E=    -405.4362068     t=   153373.7
Qu      39194 E=     -391.6816464146 steps=  900 RMS= 0.85689E-03 Markov E=    -405.4362068     t=   153377.5
Qu      39195 E=     -398.1607297921 steps=  505 RMS= 0.86713E-03 Markov E=    -405.4362068     t=   153379.2
Qu      39196 E=     2108.5047167714 steps=  714 RMS= 0.94216E-03 Markov E=    -405.4362068     t=   153382.0
Qu      39197 E=     -396.8701780649 steps=  569 RMS= 0.92805E-03 Markov E=    -405.4362068     t=   153384.0
Qu      39198 E=     -391.9351837041 steps=  716 RMS= 0.80557E-03 Markov E=    -405.4362068     t=   153386.9
Qu      39199 E=     -401.6283376819 steps=  510 RMS= 0.97766E-03 Markov E=    -405.4362068     t=   153388.6
Qu      39200 E=     -401.6284569356 steps=  453 RMS= 0.98715E-03 Markov E=    -405.4362068     t=   153390.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      39201 E=     -392.7698930376 steps=  475 RMS= 0.77299E-03 Markov E=    -405.4362068     t=   153391.7
Qu      39202 E=     -379.3329582854 steps=  885 RMS= 0.68839E-03 Markov E=    -405.4362068     t=   153395.4
Qu      39203 E=     -391.8218044879 steps=  995 RMS= 0.56915E-03 Markov E=    -405.4362068     t=   153399.7
Qu      39204 E=     -398.1607185257 steps=  503 RMS= 0.92627E-03 Markov E=    -405.4362068     t=   153401.4
WARNING - Quench   39205  did not converge
Qu      39205 E=   968944.7475633626 steps=10000 RMS= 0.52676E-01 Markov E=    -405.4362068     t=   153455.6
Qu      39206 E=     -398.0221118593 steps=  629 RMS= 0.92973E-03 Markov E=    -405.4362068     t=   153458.0
Qu      39207 E=     -401.6284620858 steps=  452 RMS= 0.81483E-03 Markov E=    -405.4362068     t=   153459.4
Qu      39208 E=     -400.4535961220 steps=  385 RMS= 0.94635E-03 Markov E=    -405.4362068     t=   153460.6
Qu      39209 E=     -401.6299927010 steps=  713 RMS= 0.86042E-03 Markov E=    -405.4362068     t=   153463.4
Qu      39210 E=     -404.1398174177 steps=  402 RMS= 0.90349E-03 Markov E=    -405.4362068     t=   153464.6
Qu      39211 E=     -404.0882206957 steps=  474 RMS= 0.99653E-03 Markov E=    -405.4362068     t=   153466.2
Qu      39212 E=     -405.4361950313 steps=  364 RMS= 0.92597E-03 Markov E=    -405.4362068     t=   153467.2
Qu      39213 E=     -405.4361910648 steps=  461 RMS= 0.90436E-03 Markov E=    -405.4361950     t=   153468.7
Qu      39214 E=     -398.1601004856 steps=  667 RMS= 0.97415E-03 Markov E=    -405.4361911     t=   153471.3
Qu      39215 E=     -396.8470387438 steps=  814 RMS= 0.74851E-03 Markov E=    -405.4361911     t=   153474.6
Qu      39216 E=     -393.5018536823 steps=  414 RMS= 0.95748E-03 Markov E=    -405.4361911     t=   153475.9
Qu      39217 E=     2103.7106026500 steps=  803 RMS= 0.83370E-03 Markov E=    -405.4361911     t=   153479.1
Qu      39218 E=     -398.1698653477 steps=  631 RMS= 0.97400E-03 Markov E=    -405.4361911     t=   153481.5
Qu      39219 E=     -401.2971215979 steps=  526 RMS= 0.99332E-03 Markov E=    -405.4361911     t=   153483.3
Qu      39220 E=     -397.9085724707 steps=  521 RMS= 0.98412E-03 Markov E=    -401.2971216     t=   153485.2
Qu      39221 E=     -401.2816132538 steps=  408 RMS= 0.95164E-03 Markov E=    -401.2971216     t=   153486.4
Qu      39222 E=     -393.6834573699 steps=  660 RMS= 0.81811E-03 Markov E=    -401.2816133     t=   153489.0
Qu      39223 E=     -397.9086138120 steps=  423 RMS= 0.90595E-03 Markov E=    -401.2816133     t=   153490.3
Qu      39224 E=     -392.8439019480 steps=  646 RMS= 0.88911E-03 Markov E=    -401.2816133     t=   153492.8
Qu      39225 E=     -402.7110749797 steps=  662 RMS= 0.77650E-03 Markov E=    -401.2816133     t=   153495.3
Qu      39226 E=     -403.2823852713 steps=  319 RMS= 0.98855E-03 Markov E=    -402.7110750     t=   153496.2
Qu      39227 E=     -401.7671511011 steps=  668 RMS= 0.62188E-03 Markov E=    -403.2823853     t=   153498.9
Qu      39228 E=     -401.7671585227 steps=  429 RMS= 0.88639E-03 Markov E=    -403.2823853     t=   153500.2
Qu      39229 E=     -397.6374802833 steps=  678 RMS= 0.99072E-03 Markov E=    -403.2823853     t=   153502.9
Qu      39230 E=     -398.6865741311 steps=  343 RMS= 0.96447E-03 Markov E=    -403.2823853     t=   153503.9
Qu      39231 E=     -394.4267720797 steps=  463 RMS= 0.92345E-03 Markov E=    -403.2823853     t=   153505.4
Qu      39232 E=     -403.2824213661 steps=  452 RMS= 0.94813E-03 Markov E=    -403.2823853     t=   153506.8
Qu      39233 E=     -400.0692869090 steps=  423 RMS= 0.93635E-03 Markov E=    -403.2824214     t=   153508.2
Qu      39234 E=     -390.0274843040 steps=  740 RMS= 0.82740E-03 Markov E=    -403.2824214     t=   153511.2
Qu      39235 E=     -399.2684295917 steps=  481 RMS= 0.80561E-03 Markov E=    -403.2824214     t=   153512.8
Qu      39236 E=     -403.2823942097 steps=  352 RMS= 0.90804E-03 Markov E=    -403.2824214     t=   153513.8
Qu      39237 E=     -402.6927543941 steps=  360 RMS= 0.94884E-03 Markov E=    -403.2823942     t=   153514.8
Qu      39238 E=     -402.6927689568 steps=  320 RMS= 0.86635E-03 Markov E=    -402.6927544     t=   153515.7
Qu      39239 E=     -402.6927824092 steps=  386 RMS= 0.99808E-03 Markov E=    -402.6927690     t=   153516.9
Qu      39240 E=     -399.2684469493 steps=  357 RMS= 0.91058E-03 Markov E=    -402.6927824     t=   153517.9
Qu      39241 E=   147602.8426518160 steps= 3675 RMS= 0.92693E-03 Markov E=    -402.6927824     t=   153537.4
Qu      39242 E=     -399.2687149653 steps=  381 RMS= 0.99205E-03 Markov E=    -402.6927824     t=   153538.5
Qu      39243 E=     -402.6927961331 steps=  473 RMS= 0.62775E-03 Markov E=    -402.6927824     t=   153540.1
Qu      39244 E=     -400.8326022518 steps=  504 RMS= 0.97148E-03 Markov E=    -402.6927961     t=   153541.8
Qu      39245 E=     -383.7820421053 steps=  830 RMS= 0.96728E-03 Markov E=    -402.6927961     t=   153545.4
Qu      39246 E=     -402.6927942123 steps=  400 RMS= 0.92362E-03 Markov E=    -402.6927961     t=   153546.6
Qu      39247 E=     -402.6927774871 steps=  296 RMS= 0.96589E-03 Markov E=    -402.6927942     t=   153547.4
Qu      39248 E=     -401.5534254229 steps=  690 RMS= 0.99987E-03 Markov E=    -402.6927775     t=   153550.2
Qu      39249 E=     -402.6965623047 steps=  525 RMS= 0.98780E-03 Markov E=    -402.6927775     t=   153552.0
Qu      39250 E=     -399.2688809173 steps=  506 RMS= 0.99337E-03 Markov E=    -402.6965623     t=   153553.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      39251 E=     -391.2105863063 steps=  550 RMS= 0.97383E-03 Markov E=    -402.6965623     t=   153555.7
Qu      39252 E=     -403.2824202985 steps=  419 RMS= 0.68226E-03 Markov E=    -402.6965623     t=   153557.0
Qu      39253 E=     -392.5707737011 steps=  511 RMS= 0.78345E-03 Markov E=    -403.2824203     t=   153558.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39254  did not converge
Qu      39254 E=   557885.7774444771 steps= 8564 RMS= 0.69853E-02 Markov E=    -403.2824203     t=   153605.9
Qu      39255 E=     -400.2924038863 steps=  355 RMS= 0.76394E-03 Markov E=    -403.2824203     t=   153606.9
Qu      39256 E=     1585.1108608114 steps=  689 RMS= 0.89155E-03 Markov E=    -403.2824203     t=   153609.6
Qu      39257 E=     -403.2824155901 steps=  382 RMS= 0.85319E-03 Markov E=    -403.2824203     t=   153610.7
Qu      39258 E=     -403.7206594778 steps=  770 RMS= 0.75089E-03 Markov E=    -403.2824156     t=   153613.9
Qu      39259 E=     -396.2892976752 steps= 1128 RMS= 0.97042E-03 Markov E=    -403.7206595     t=   153619.0
Qu      39260 E=     -403.7206537717 steps=  402 RMS= 0.94783E-03 Markov E=    -403.7206595     t=   153620.2
Qu      39261 E=     -403.7205518003 steps=  316 RMS= 0.94332E-03 Markov E=    -403.7206538     t=   153621.0
Qu      39262 E=     -405.2091676571 steps=  525 RMS= 0.93313E-03 Markov E=    -403.7205518     t=   153622.9
Qu      39263 E=     -396.1156233081 steps=  459 RMS= 0.78189E-03 Markov E=    -405.2091677     t=   153624.4
Qu      39264 E=     -400.5481853149 steps=  358 RMS= 0.95927E-03 Markov E=    -405.2091677     t=   153625.4
Qu      39265 E=     -405.2091347391 steps=  451 RMS= 0.96593E-03 Markov E=    -405.2091677     t=   153626.9
Qu      39266 E=     -405.2090812286 steps=  434 RMS= 0.84479E-03 Markov E=    -405.2091347     t=   153628.3
Qu      39267 E=     -400.1232427920 steps=  436 RMS= 0.80232E-03 Markov E=    -405.2090812     t=   153629.7
Qu      39268 E=     -393.8810598168 steps=  661 RMS= 0.94498E-03 Markov E=    -405.2090812     t=   153632.2
Qu      39269 E=     -401.4820097481 steps=  708 RMS= 0.89688E-03 Markov E=    -405.2090812     t=   153635.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39270  did not converge
Qu      39270 E=   414878.7801551790 steps= 5415 RMS= 0.54278E-02 Markov E=    -405.2090812     t=   153664.4
Qu      39271 E=     -400.7801411046 steps=  499 RMS= 0.96965E-03 Markov E=    -405.2090812     t=   153666.1
Qu      39272 E=     -405.2091257256 steps=  333 RMS= 0.82089E-03 Markov E=    -405.2090812     t=   153667.1
Qu      39273 E=     -397.7014982584 steps=  546 RMS= 0.84137E-03 Markov E=    -405.2091257     t=   153669.0
Qu      39274 E=     -397.7014859833 steps=  449 RMS= 0.92199E-03 Markov E=    -405.2091257     t=   153670.5
Qu      39275 E=     -400.1790346339 steps=  709 RMS= 0.99670E-03 Markov E=    -405.2091257     t=   153673.3
WARNING - Quench   39276  did not converge
Qu      39276 E=   919927.0823103058 steps=10000 RMS= 0.66553     Markov E=    -405.2091257     t=   153727.7
Qu      39277 E=     -389.9124191921 steps=  528 RMS= 0.78813E-03 Markov E=    -405.2091257     t=   153729.5
Qu      39278 E=     -400.5481760330 steps=  381 RMS= 0.90033E-03 Markov E=    -405.2091257     t=   153730.6
Qu      39279 E=     -385.6388663425 steps=  532 RMS= 0.80746E-03 Markov E=    -405.2091257     t=   153732.5
Qu      39280 E=     -401.8573076600 steps=  417 RMS= 0.98688E-03 Markov E=    -405.2091257     t=   153733.8
Qu      39281 E=     -405.2090435087 steps=  477 RMS= 0.93941E-03 Markov E=    -405.2091257     t=   153735.4
Qu      39282 E=     -392.7702951125 steps=  781 RMS= 0.85924E-03 Markov E=    -405.2090435     t=   153738.6
Qu      39283 E=     -405.2091342826 steps=  568 RMS= 0.92686E-03 Markov E=    -405.2090435     t=   153740.7
Qu      39284 E=     -391.7237537800 steps=  760 RMS= 0.79082E-03 Markov E=    -405.2091343     t=   153743.7
Qu      39285 E=     -399.2488282319 steps=  792 RMS= 0.71291E-03 Markov E=    -405.2091343     t=   153747.1
Qu      39286 E=     -405.2091568555 steps=  391 RMS= 0.86502E-03 Markov E=    -405.2091343     t=   153748.3
Qu      39287 E=     -400.5481959912 steps=  536 RMS= 0.98824E-03 Markov E=    -405.2091569     t=   153750.2
Qu      39288 E=     -399.2706771419 steps=  651 RMS= 0.66723E-03 Markov E=    -405.2091569     t=   153752.8
Qu      39289 E=     -405.2091620219 steps=  461 RMS= 0.96656E-03 Markov E=    -405.2091569     t=   153754.3
Qu      39290 E=     -385.8557971705 steps= 1105 RMS= 0.89890E-03 Markov E=    -405.2091620     t=   153759.4
Qu      39291 E=     -399.2488371312 steps=  481 RMS= 0.60863E-03 Markov E=    -405.2091620     t=   153761.0
Qu      39292 E=     -405.2091681091 steps=  439 RMS= 0.69298E-03 Markov E=    -405.2091620     t=   153762.4
Qu      39293 E=     -400.5481771750 steps=  470 RMS= 0.85709E-03 Markov E=    -405.2091681     t=   153764.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39294  did not converge
Qu      39294 E=   418578.9638239172 steps= 5937 RMS= 0.28916E-02 Markov E=    -405.2091681     t=   153796.5
Qu      39295 E=     -400.5481676847 steps=  628 RMS= 0.88858E-03 Markov E=    -405.2091681     t=   153798.9
Qu      39296 E=     -405.2091761093 steps=  813 RMS= 0.72487E-03 Markov E=    -405.2091681     t=   153802.3
Qu      39297 E=     -397.7014791235 steps=  456 RMS= 0.97997E-03 Markov E=    -405.2091761     t=   153803.8
Qu      39298 E=     -400.1790097912 steps=  419 RMS= 0.98130E-03 Markov E=    -405.2091761     t=   153805.1
Qu      39299 E=     -405.2091630964 steps=  432 RMS= 0.75936E-03 Markov E=    -405.2091761     t=   153806.5
Qu      39300 E=     -400.5481812223 steps=  792 RMS= 0.53266E-03 Markov E=    -405.2091631     t=   153809.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      39301 E=     -397.5210064603 steps=  467 RMS= 0.95958E-03 Markov E=    -405.2091631     t=   153811.4
Qu      39302 E=     -405.2091755760 steps=  563 RMS= 0.92848E-03 Markov E=    -405.2091631     t=   153813.4
Qu      39303 E=     -405.2091611185 steps=  501 RMS= 0.83034E-03 Markov E=    -405.2091756     t=   153815.1
Qu      39304 E=     -405.2091530610 steps=  414 RMS= 0.84566E-03 Markov E=    -405.2091611     t=   153816.4
Qu      39305 E=     -405.2091528338 steps=  424 RMS= 0.78957E-03 Markov E=    -405.2091531     t=   153817.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39306  did not converge
Qu      39306 E=     -400.4203942268 steps=  976 RMS= 0.34718     Markov E=    -405.2091528     t=   153822.2
Qu      39307 E=     -405.2091678043 steps=  578 RMS= 0.77545E-03 Markov E=    -405.2091528     t=   153824.3
Qu      39308 E=     -405.2091730955 steps=  488 RMS= 0.82354E-03 Markov E=    -405.2091678     t=   153826.0
Qu      39309 E=     -405.2091648126 steps=  409 RMS= 0.89028E-03 Markov E=    -405.2091731     t=   153827.3
Qu      39310 E=     -405.2091671355 steps=  385 RMS= 0.91675E-03 Markov E=    -405.2091648     t=   153828.4
Qu      39311 E=     -400.5486974304 steps=  471 RMS= 0.98219E-03 Markov E=    -405.2091671     t=   153830.0
Qu      39312 E=     -405.2091558524 steps=  446 RMS= 0.99211E-03 Markov E=    -405.2091671     t=   153831.5
Qu      39313 E=     -401.2033786909 steps=  500 RMS= 0.97601E-03 Markov E=    -405.2091559     t=   153833.3
Qu      39314 E=     -405.2091388247 steps=  491 RMS= 0.81042E-03 Markov E=    -405.2091559     t=   153834.9
Qu      39315 E=     -396.3047515892 steps=  428 RMS= 0.85913E-03 Markov E=    -405.2091388     t=   153836.2
Qu      39316 E=     -393.7491621281 steps=  720 RMS= 0.94058E-03 Markov E=    -405.2091388     t=   153839.2
Qu      39317 E=     -405.2091574786 steps=  353 RMS= 0.97914E-03 Markov E=    -405.2091388     t=   153840.2
Qu      39318 E=     -391.0351785351 steps=  863 RMS= 0.92944E-03 Markov E=    -405.2091575     t=   153843.9
Qu      39319 E=     -396.3910941364 steps=  501 RMS= 0.86919E-03 Markov E=    -405.2091575     t=   153845.6
Qu      39320 E=     -405.2091611867 steps=  334 RMS= 0.93633E-03 Markov E=    -405.2091575     t=   153846.5
WARNING - Quench   39321  did not converge
Qu      39321 E=   557865.2264413740 steps=10000 RMS= 0.76192     Markov E=    -405.2091612     t=   153901.7
Qu      39322 E=     -397.6372316826 steps=  442 RMS= 0.95778E-03 Markov E=    -405.2091612     t=   153903.1
Qu      39323 E=     -405.2091653757 steps=  488 RMS= 0.98584E-03 Markov E=    -405.2091612     t=   153904.8
Qu      39324 E=     -405.2091568103 steps=  358 RMS= 0.87930E-03 Markov E=    -405.2091654     t=   153905.8
Qu      39325 E=     -400.5482216088 steps=  408 RMS= 0.87877E-03 Markov E=    -405.2091568     t=   153907.1
Qu      39326 E=     -405.2091549063 steps=  355 RMS= 0.88041E-03 Markov E=    -405.2091568     t=   153908.1
Qu      39327 E=     -385.4286985307 steps=  733 RMS= 0.80480E-03 Markov E=    -405.2091549     t=   153911.1
Qu      39328 E=     -394.8879438825 steps=  787 RMS= 0.92032E-03 Markov E=    -405.2091549     t=   153914.3
Qu      39329 E=     -399.2581610730 steps=  702 RMS= 0.83396E-03 Markov E=    -405.2091549     t=   153917.1
Qu      39330 E=     -400.5482107681 steps=  577 RMS= 0.85114E-03 Markov E=    -405.2091549     t=   153919.2
Qu      39331 E=     -389.2098750452 steps=  821 RMS= 0.93104E-03 Markov E=    -405.2091549     t=   153922.7
Qu      39332 E=     -405.2091495010 steps=  421 RMS= 0.83603E-03 Markov E=    -405.2091549     t=   153924.0
Qu      39333 E=     -405.2091530541 steps=  485 RMS= 0.97969E-03 Markov E=    -405.2091495     t=   153925.6
Qu      39334 E=     -405.2091555405 steps=  341 RMS= 0.78329E-03 Markov E=    -405.2091531     t=   153926.6
Qu      39335 E=     -405.2091510688 steps=  346 RMS= 0.92882E-03 Markov E=    -405.2091555     t=   153927.6
Qu      39336 E=     -405.2091606800 steps=  340 RMS= 0.86869E-03 Markov E=    -405.2091511     t=   153928.5
Qu      39337 E=     -405.2091496628 steps=  573 RMS= 0.85208E-03 Markov E=    -405.2091607     t=   153930.7
Qu      39338 E=     -401.4818502470 steps=  862 RMS= 0.88420E-03 Markov E=    -405.2091497     t=   153934.4
Qu      39339 E=     -399.2488307259 steps=  581 RMS= 0.92462E-03 Markov E=    -405.2091497     t=   153936.6
Qu      39340 E=     -405.2091704140 steps=  577 RMS= 0.67699E-03 Markov E=    -405.2091497     t=   153938.7
Qu      39341 E=     -405.2090417510 steps=  394 RMS= 0.92644E-03 Markov E=    -405.2091704     t=   153939.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39342  did not converge
Qu      39342 E=   557933.1128786808 steps= 6698 RMS= 0.74245E-02 Markov E=    -405.2090418     t=   153976.2
Qu      39343 E=     -403.2823972569 steps=  627 RMS= 0.89831E-03 Markov E=    -405.2090418     t=   153978.6
Qu      39344 E=     -405.2091681346 steps=  517 RMS= 0.87245E-03 Markov E=    -405.2090418     t=   153980.4
Qu      39345 E=     -400.0422407323 steps=  592 RMS= 0.75282E-03 Markov E=    -405.2091681     t=   153982.6
Qu      39346 E=     -405.2091558233 steps=  343 RMS= 0.76925E-03 Markov E=    -405.2091681     t=   153983.6
Qu      39347 E=     -400.5482038063 steps=  379 RMS= 0.92478E-03 Markov E=    -405.2091558     t=   153984.7
Qu      39348 E=     -403.2894111882 steps=  631 RMS= 0.81030E-03 Markov E=    -405.2091558     t=   153987.1
Qu      39349 E=     -383.0586161686 steps=  733 RMS= 0.85942E-03 Markov E=    -403.2894112     t=   153990.1
Qu      39350 E=     -390.1218211522 steps=  441 RMS= 0.89264E-03 Markov E=    -403.2894112     t=   153991.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      39351 E=     -402.6927820824 steps=  502 RMS= 0.98350E-03 Markov E=    -403.2894112     t=   153993.2
Qu      39352 E=     2990.5096786305 steps=  741 RMS= 0.68646E-03 Markov E=    -402.6927821     t=   153996.2
Qu      39353 E=     -402.6927802190 steps=  337 RMS= 0.95914E-03 Markov E=    -402.6927821     t=   153997.2
Qu      39354 E=     -392.3244804572 steps=  385 RMS= 0.92809E-03 Markov E=    -402.6927802     t=   153998.3
Qu      39355 E=     -399.4045622630 steps=  440 RMS= 0.88417E-03 Markov E=    -402.6927802     t=   153999.7
Qu      39356 E=     -399.5756223827 steps=  453 RMS= 0.79457E-03 Markov E=    -402.6927802     t=   154001.2
Qu      39357 E=     -402.6927678941 steps=  347 RMS= 0.98871E-03 Markov E=    -402.6927802     t=   154002.2
Qu      39358 E=     -402.6927782840 steps=  313 RMS= 0.97147E-03 Markov E=    -402.6927679     t=   154003.0
Qu      39359 E=     -400.8723036316 steps=  431 RMS= 0.87991E-03 Markov E=    -402.6927783     t=   154004.4
Qu      39360 E=     2100.6386527659 steps=  587 RMS= 0.94006E-03 Markov E=    -402.6927783     t=   154006.6
Qu      39361 E=     -402.6927797762 steps=  506 RMS= 0.94753E-03 Markov E=    -402.6927783     t=   154008.4
Qu      39362 E=     -402.6928167824 steps=  470 RMS= 0.88596E-03 Markov E=    -402.6927798     t=   154009.9
Qu      39363 E=     -402.6927764883 steps=  372 RMS= 0.87903E-03 Markov E=    -402.6928168     t=   154011.0
Qu      39364 E=     -399.2687354896 steps=  493 RMS= 0.86374E-03 Markov E=    -402.6927765     t=   154012.7
Qu      39365 E=     -402.6927831078 steps=  343 RMS= 0.94025E-03 Markov E=    -402.6927765     t=   154013.7
Qu      39366 E=     -400.8010859933 steps=  455 RMS= 0.98269E-03 Markov E=    -402.6927831     t=   154015.2
Qu      39367 E=     -401.4820425844 steps=  493 RMS= 0.85917E-03 Markov E=    -400.8010860     t=   154016.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39368  did not converge
Qu      39368 E=     1110.3891439397 steps=  166 RMS=  21634.     Markov E=    -401.4820426     t=   154018.5
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      39369 E=     -401.4951313039 steps=  923 RMS= 0.77322E-03 Markov E=    -401.4820426     t=   154022.5
Qu      39370 E=     -401.4820410566 steps=  469 RMS= 0.76457E-03 Markov E=    -401.4951313     t=   154024.1
Qu      39371 E=     -392.8438673224 steps=  471 RMS= 0.89609E-03 Markov E=    -401.4820411     t=   154025.7
Qu      39372 E=     -393.6073690545 steps=  658 RMS= 0.92892E-03 Markov E=    -401.4820411     t=   154028.2
Qu      39373 E=     -401.4820245336 steps=  445 RMS= 0.99622E-03 Markov E=    -401.4820411     t=   154029.6
Qu      39374 E=     -401.4820276249 steps=  323 RMS= 0.99721E-03 Markov E=    -401.4820245     t=   154030.5
Qu      39375 E=     -401.4820024915 steps=  421 RMS= 0.95758E-03 Markov E=    -401.4820276     t=   154031.9
Qu      39376 E=     -402.6568952750 steps=  378 RMS= 0.96008E-03 Markov E=    -401.4820025     t=   154033.0
Qu      39377 E=     -403.1223486113 steps=  452 RMS= 0.91089E-03 Markov E=    -402.6568953     t=   154034.5
Qu      39378 E=     -402.9016331839 steps=  674 RMS= 0.92823E-03 Markov E=    -403.1223486     t=   154037.1
Qu      39379 E=     -403.1223792060 steps=  648 RMS= 0.83156E-03 Markov E=    -402.9016332     t=   154039.6
Qu      39380 E=     -403.1223840235 steps=  638 RMS= 0.81924E-03 Markov E=    -403.1223792     t=   154042.1
Qu      39381 E=     -400.7939431257 steps=  677 RMS= 0.95297E-03 Markov E=    -403.1223840     t=   154044.7
Qu      39382 E=     -401.6139036470 steps=  451 RMS= 0.93926E-03 Markov E=    -400.7939431     t=   154046.2
Qu      39383 E=     -385.4096013962 steps=  550 RMS= 0.87907E-03 Markov E=    -401.6139036     t=   154048.2
Qu      39384 E=     -401.6138807273 steps=  285 RMS= 0.98249E-03 Markov E=    -401.6139036     t=   154048.9
Qu      39385 E=     -403.1223650039 steps=  610 RMS= 0.98889E-03 Markov E=    -401.6138807     t=   154051.3
Qu      39386 E=     -403.1223360922 steps=  456 RMS= 0.94255E-03 Markov E=    -403.1223650     t=   154052.7
Qu      39387 E=     -388.4073788893 steps=  783 RMS= 0.99377E-03 Markov E=    -403.1223361     t=   154056.0
Qu      39388 E=     -400.8348245921 steps=  412 RMS= 0.87941E-03 Markov E=    -403.1223361     t=   154057.3
Qu      39389 E=     -403.1227784574 steps=  613 RMS= 0.97774E-03 Markov E=    -403.1223361     t=   154059.6
Qu      39390 E=     -402.2689974341 steps=  624 RMS= 0.88898E-03 Markov E=    -403.1227785     t=   154062.0
Qu      39391 E=     -404.1748812361 steps=  425 RMS= 0.93291E-03 Markov E=    -402.2689974     t=   154063.4
Qu      39392 E=     -402.0858946189 steps=  682 RMS= 0.81824E-03 Markov E=    -404.1748812     t=   154066.1
Qu      39393 E=     -388.1641824386 steps=  735 RMS= 0.68634E-03 Markov E=    -404.1748812     t=   154069.1
Qu      39394 E=     -391.4509859290 steps=  755 RMS= 0.72063E-03 Markov E=    -404.1748812     t=   154072.1
Qu      39395 E=     -403.1262689038 steps=  617 RMS= 0.97156E-03 Markov E=    -404.1748812     t=   154074.4
Qu      39396 E=     -403.1222715209 steps=  805 RMS= 0.57756E-03 Markov E=    -403.1262689     t=   154077.8
Qu      39397 E=     -403.1223889245 steps=  507 RMS= 0.76486E-03 Markov E=    -403.1222715     t=   154079.5
Qu      39398 E=     -382.7706256156 steps=  591 RMS= 0.71179E-03 Markov E=    -403.1223889     t=   154081.7
WARNING - Quench   39399  did not converge
Qu      39399 E=  1009994.7417094670 steps=10000 RMS= 0.30181     Markov E=    -403.1223889     t=   154136.0
Qu      39400 E=     -401.6139153565 steps=  922 RMS= 0.80261E-03 Markov E=    -403.1223889     t=   154140.1
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      39401 E=     -392.4659363857 steps=  689 RMS= 0.93072E-03 Markov E=    -403.1223889     t=   154142.8
Qu      39402 E=     -401.4030804645 steps=  774 RMS= 0.84217E-03 Markov E=    -403.1223889     t=   154146.1
Qu      39403 E=     -381.7144330715 steps=  607 RMS= 0.98127E-03 Markov E=    -403.1223889     t=   154148.3
Qu      39404 E=     -392.4429557542 steps=  724 RMS= 0.97664E-03 Markov E=    -403.1223889     t=   154151.2
Qu      39405 E=     -403.1223485596 steps=  311 RMS= 0.88464E-03 Markov E=    -403.1223889     t=   154152.1
Qu      39406 E=     -403.1221467897 steps=  797 RMS= 0.89918E-03 Markov E=    -403.1223486     t=   154155.5
Qu      39407 E=     -395.4100307745 steps=  711 RMS= 0.85236E-03 Markov E=    -403.1221468     t=   154158.3
Qu      39408 E=     -403.1223090353 steps=  618 RMS= 0.96959E-03 Markov E=    -403.1221468     t=   154160.7
Qu      39409 E=     -404.1748843287 steps=  469 RMS= 0.92214E-03 Markov E=    -403.1223090     t=   154162.2
Qu      39410 E=     -404.1748662107 steps=  351 RMS= 0.96474E-03 Markov E=    -404.1748843     t=   154163.2
Qu      39411 E=     -400.7570777055 steps=  521 RMS= 0.91305E-03 Markov E=    -404.1748662     t=   154165.1
Qu      39412 E=     -381.0530870171 steps=  679 RMS= 0.93838E-03 Markov E=    -404.1748662     t=   154167.7
Qu      39413 E=     -403.1223830806 steps=  471 RMS= 0.88152E-03 Markov E=    -404.1748662     t=   154169.3
Qu      39414 E=     -392.0441944771 steps=  725 RMS= 0.96852E-03 Markov E=    -403.1223831     t=   154172.2
Qu      39415 E=     -403.1223631161 steps=  510 RMS= 0.99964E-03 Markov E=    -403.1223831     t=   154173.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39416  did not converge
Qu      39416 E=   407367.0135288203 steps= 8715 RMS= 0.72769E-02 Markov E=    -403.1223631     t=   154222.1
Qu      39417 E=     -403.1223890590 steps=  680 RMS= 0.71999E-03 Markov E=    -403.1223631     t=   154224.8
Qu      39418 E=     -403.1223565259 steps=  376 RMS= 0.98862E-03 Markov E=    -403.1223891     t=   154225.9
Qu      39419 E=     -403.1223810332 steps=  500 RMS= 0.91483E-03 Markov E=    -403.1223565     t=   154227.6
Qu      39420 E=     -392.4430273149 steps=  712 RMS= 0.75950E-03 Markov E=    -403.1223810     t=   154230.5
Qu      39421 E=     -403.1506916664 steps=  432 RMS= 0.85252E-03 Markov E=    -403.1223810     t=   154231.9
Qu      39422 E=     -392.3024461642 steps=  584 RMS= 0.89209E-03 Markov E=    -403.1506917     t=   154234.0
Qu      39423 E=     -399.8196173732 steps=  487 RMS= 0.87783E-03 Markov E=    -403.1506917     t=   154235.7
Qu      39424 E=     -392.1476482059 steps=  469 RMS= 0.94939E-03 Markov E=    -403.1506917     t=   154237.2
Qu      39425 E=     -401.0077643171 steps=  762 RMS= 0.96457E-03 Markov E=    -403.1506917     t=   154240.3
Qu      39426 E=     -387.8887638737 steps=  663 RMS= 0.91928E-03 Markov E=    -403.1506917     t=   154243.0
Qu      39427 E=     -403.1224182567 steps=  589 RMS= 0.92664E-03 Markov E=    -403.1506917     t=   154245.1
Qu      39428 E=     -401.6144362602 steps=  601 RMS= 0.82376E-03 Markov E=    -403.1224183     t=   154247.4
Qu      39429 E=     -390.9177217812 steps=  853 RMS= 0.96208E-03 Markov E=    -403.1224183     t=   154251.0
Qu      39430 E=     -392.4429270475 steps=  853 RMS= 0.97617E-03 Markov E=    -403.1224183     t=   154254.6
Qu      39431 E=     -403.1223830484 steps=  433 RMS= 0.79451E-03 Markov E=    -403.1224183     t=   154256.0
Qu      39432 E=     -403.1223823754 steps=  469 RMS= 0.72824E-03 Markov E=    -403.1223830     t=   154257.5
Qu      39433 E=     -397.2014064861 steps=  438 RMS= 0.98187E-03 Markov E=    -403.1223824     t=   154258.9
Qu      39434 E=     -405.6533982456 steps=  438 RMS= 0.99604E-03 Markov E=    -403.1223824     t=   154260.3
Qu      39435 E=     -405.6533623900 steps=  394 RMS= 0.99808E-03 Markov E=    -405.6533982     t=   154261.5
Qu      39436 E=     -405.6613968274 steps=  706 RMS= 0.88296E-03 Markov E=    -405.6533624     t=   154264.4
Qu      39437 E=     -405.6533860040 steps=  405 RMS= 0.98344E-03 Markov E=    -405.6613968     t=   154265.6
Qu      39438 E=     -393.4429631953 steps=  540 RMS= 0.86513E-03 Markov E=    -405.6533860     t=   154267.6
Qu      39439 E=     -381.9619955894 steps=  792 RMS= 0.87762E-03 Markov E=    -405.6533860     t=   154270.9
Qu      39440 E=     -399.7013119088 steps=  419 RMS= 0.94176E-03 Markov E=    -405.6533860     t=   154272.3
Qu      39441 E=     -392.9022585187 steps=  430 RMS= 0.78114E-03 Markov E=    -405.6533860     t=   154273.6
Qu      39442 E=     -393.4539092535 steps=  820 RMS= 0.99918E-03 Markov E=    -405.6533860     t=   154277.1
Qu      39443 E=     -405.6534107825 steps=  345 RMS= 0.98450E-03 Markov E=    -405.6533860     t=   154278.1
Qu      39444 E=     -405.6533889132 steps=  342 RMS= 0.85512E-03 Markov E=    -405.6534108     t=   154279.0
Qu      39445 E=     -391.5499146756 steps=  494 RMS= 0.89990E-03 Markov E=    -405.6533889     t=   154280.8
Qu      39446 E=     -402.9387955573 steps=  458 RMS= 0.97899E-03 Markov E=    -405.6533889     t=   154282.3
Qu      39447 E=     -405.6534181015 steps=  516 RMS= 0.84380E-03 Markov E=    -405.6533889     t=   154284.1
Qu      39448 E=     -405.6533841274 steps=  414 RMS= 0.99255E-03 Markov E=    -405.6534181     t=   154285.4
Qu      39449 E=     -405.6534153452 steps=  440 RMS= 0.73683E-03 Markov E=    -405.6533841     t=   154286.8
Qu      39450 E=     -390.7884925665 steps=  788 RMS= 0.84202E-03 Markov E=    -405.6534153     t=   154290.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      39451 E=     -400.6917531369 steps=  709 RMS= 0.92794E-03 Markov E=    -405.6534153     t=   154292.9
Qu      39452 E=     -402.0862262980 steps=  445 RMS= 0.72993E-03 Markov E=    -405.6534153     t=   154294.3
Qu      39453 E=     -371.2964506167 steps=  653 RMS= 0.72006E-03 Markov E=    -405.6534153     t=   154296.8
Qu      39454 E=     -405.6534077855 steps=  489 RMS= 0.94004E-03 Markov E=    -405.6534153     t=   154298.5
Qu      39455 E=     -405.6534041327 steps=  481 RMS= 0.97178E-03 Markov E=    -405.6534078     t=   154300.1
Qu      39456 E=     -402.9388134638 steps=  441 RMS= 0.92765E-03 Markov E=    -405.6534041     t=   154301.5
Qu      39457 E=     -405.6534084986 steps=  351 RMS= 0.98608E-03 Markov E=    -405.6534041     t=   154302.5
Qu      39458 E=     -391.5468989790 steps=  562 RMS= 0.99403E-03 Markov E=    -405.6534085     t=   154304.6
Qu      39459 E=     -405.6534117301 steps=  385 RMS= 0.65801E-03 Markov E=    -405.6534085     t=   154305.7
Qu      39460 E=     -404.1593575000 steps=  723 RMS= 0.86506E-03 Markov E=    -405.6534117     t=   154308.7
Qu      39461 E=     -401.0050196735 steps=  566 RMS= 0.87632E-03 Markov E=    -405.6534117     t=   154310.8
Qu      39462 E=     -397.3317431272 steps=  742 RMS= 0.99022E-03 Markov E=    -405.6534117     t=   154313.8
Qu      39463 E=     -405.6534068599 steps=  459 RMS= 0.77883E-03 Markov E=    -405.6534117     t=   154315.3
Qu      39464 E=     -405.6534211809 steps=  439 RMS= 0.99105E-03 Markov E=    -405.6534069     t=   154316.7
Qu      39465 E=     -393.4367431954 steps=  472 RMS= 0.79331E-03 Markov E=    -405.6534212     t=   154318.3
Qu      39466 E=     -399.2014892311 steps=  601 RMS= 0.67490E-03 Markov E=    -405.6534212     t=   154320.5
Qu      39467 E=     -399.7013244513 steps=  340 RMS= 0.87230E-03 Markov E=    -405.6534212     t=   154321.5
Qu      39468 E=     -401.8573926581 steps=  461 RMS= 0.80923E-03 Markov E=    -405.6534212     t=   154323.0
Qu      39469 E=     -400.9980513467 steps=  367 RMS= 0.89561E-03 Markov E=    -405.6534212     t=   154324.0
Qu      39470 E=     -386.0952958166 steps=  696 RMS= 0.88550E-03 Markov E=    -405.6534212     t=   154326.8
Qu      39471 E=     -405.6533772098 steps=  429 RMS= 0.88266E-03 Markov E=    -405.6534212     t=   154328.2
Qu      39472 E=     -403.7306964994 steps=  389 RMS= 0.85538E-03 Markov E=    -405.6533772     t=   154329.3
Qu      39473 E=     -401.7635913235 steps=  624 RMS= 0.71168E-03 Markov E=    -405.6533772     t=   154331.7
Qu      39474 E=     -399.5758009397 steps=  428 RMS= 0.84969E-03 Markov E=    -405.6533772     t=   154333.1
WARNING - Quench   39475  did not converge
Qu      39475 E=  1530410.8147197010 steps=10000 RMS= 0.64285     Markov E=    -405.6533772     t=   154388.1
Qu      39476 E=     -389.1705822052 steps=  726 RMS= 0.96548E-03 Markov E=    -405.6533772     t=   154391.0
Qu      39477 E=     -405.6534204260 steps=  471 RMS= 0.78560E-03 Markov E=    -405.6533772     t=   154392.6
Qu      39478 E=     -398.1522445017 steps=  547 RMS= 0.90102E-03 Markov E=    -405.6534204     t=   154394.6
Qu      39479 E=     -402.1710470659 steps=  939 RMS= 0.95589E-03 Markov E=    -405.6534204     t=   154398.5
Qu      39480 E=     -405.6533916758 steps=  400 RMS= 0.86343E-03 Markov E=    -405.6534204     t=   154399.7
Qu      39481 E=     -386.2235604530 steps=  614 RMS= 0.83787E-03 Markov E=    -405.6533917     t=   154402.0
Qu      39482 E=     -400.9980420975 steps=  606 RMS= 0.99949E-03 Markov E=    -405.6533917     t=   154404.3
Qu      39483 E=   147604.8161456437 steps= 3883 RMS= 0.91538E-03 Markov E=    -405.6533917     t=   154425.1
Qu      39484 E=     -377.3100801128 steps=  710 RMS= 0.75584E-03 Markov E=    -405.6533917     t=   154428.0
Qu      39485 E=     -405.6533812693 steps=  314 RMS= 0.99666E-03 Markov E=    -405.6533917     t=   154428.9
Qu      39486 E=     -405.6672083624 steps=  655 RMS= 0.88110E-03 Markov E=    -405.6533813     t=   154431.4
Qu      39487 E=     -405.6631162402 steps=  531 RMS= 0.93109E-03 Markov E=    -405.6672084     t=   154433.3
Qu      39488 E=     -405.6534119571 steps=  378 RMS= 0.93742E-03 Markov E=    -405.6631162     t=   154434.4
Qu      39489 E=     3268.6899621515 steps=  706 RMS= 0.96019E-03 Markov E=    -405.6534120     t=   154437.3
Qu      39490 E=     -405.6534031208 steps=  417 RMS= 0.72081E-03 Markov E=    -405.6534120     t=   154438.6
Qu      39491 E=     -401.0049222103 steps=  637 RMS= 0.95027E-03 Markov E=    -405.6534031     t=   154441.1
Qu      39492 E=     -385.4398664927 steps=  994 RMS= 0.97796E-03 Markov E=    -405.6534031     t=   154445.5
Qu      39493 E=     -405.6533990243 steps=  335 RMS= 0.97694E-03 Markov E=    -405.6534031     t=   154446.4
Qu      39494 E=     -393.1846128584 steps=  758 RMS= 0.53801E-03 Markov E=    -405.6533990     t=   154449.5
Qu      39495 E=     -405.6534042503 steps=  458 RMS= 0.93112E-03 Markov E=    -405.6533990     t=   154451.0
Qu      39496 E=     -401.6726308711 steps=  429 RMS= 0.87145E-03 Markov E=    -405.6534043     t=   154452.3
Qu      39497 E=     -401.6726766445 steps=  525 RMS= 0.84948E-03 Markov E=    -405.6534043     t=   154454.2
Qu      39498 E=     -396.1730647346 steps=  459 RMS= 0.99607E-03 Markov E=    -401.6726766     t=   154455.7
Qu      39499 E=     -394.0067045677 steps=  580 RMS= 0.73546E-03 Markov E=    -401.6726766     t=   154457.8
Qu      39500 E=     -405.6631601647 steps=  470 RMS= 0.97026E-03 Markov E=    -401.6726766     t=   154459.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      39501 E=     -388.3377195391 steps=  668 RMS= 0.97987E-03 Markov E=    -405.6631602     t=   154462.0
Qu      39502 E=     -405.6533622421 steps=  342 RMS= 0.85584E-03 Markov E=    -405.6631602     t=   154462.9
Qu      39503 E=     -402.7385821633 steps=  434 RMS= 0.95553E-03 Markov E=    -405.6533622     t=   154464.3
Qu      39504 E=     2098.1221804805 steps=  768 RMS= 0.92066E-03 Markov E=    -405.6533622     t=   154467.5
Qu      39505 E=     -405.6672109142 steps=  720 RMS= 0.79499E-03 Markov E=    -405.6533622     t=   154470.4
Qu      39506 E=     -400.9980523101 steps=  362 RMS= 0.98921E-03 Markov E=    -405.6672109     t=   154471.5
Qu      39507 E=     3309.0726827841 steps=  711 RMS= 0.76037E-03 Markov E=    -400.9980523     t=   154474.4
Qu      39508 E=     -405.6533796939 steps=  566 RMS= 0.89027E-03 Markov E=    -400.9980523     t=   154476.5
Qu      39509 E=     -405.6534106926 steps=  453 RMS= 0.75379E-03 Markov E=    -405.6533797     t=   154478.0
Qu      39510 E=     -384.2854193328 steps=  641 RMS= 0.84195E-03 Markov E=    -405.6534107     t=   154480.5
Qu      39511 E=     -400.9980381284 steps=  357 RMS= 0.95510E-03 Markov E=    -405.6534107     t=   154481.5
Qu      39512 E=     -399.6240606822 steps=  455 RMS= 0.99927E-03 Markov E=    -405.6534107     t=   154483.0
Qu      39513 E=     -398.4773528188 steps=  606 RMS= 0.83355E-03 Markov E=    -405.6534107     t=   154485.3
Qu      39514 E=     -397.5243450058 steps=  740 RMS= 0.82264E-03 Markov E=    -405.6534107     t=   154488.3
Qu      39515 E=     -405.6534224801 steps=  502 RMS= 0.99743E-03 Markov E=    -405.6534107     t=   154490.0
Qu      39516 E=     -392.2362152533 steps=  875 RMS= 0.85555E-03 Markov E=    -405.6534225     t=   154493.8
Qu      39517 E=     -405.5979603288 steps=  649 RMS= 0.80449E-03 Markov E=    -405.6534225     t=   154496.3
Qu      39518 E=     -405.6534076772 steps=  513 RMS= 0.93673E-03 Markov E=    -405.5979603     t=   154498.0
Qu      39519 E=     -405.6534017776 steps=  584 RMS= 0.98911E-03 Markov E=    -405.6534077     t=   154500.2
Qu      39520 E=     -394.6088657713 steps=  456 RMS= 0.95398E-03 Markov E=    -405.6534018     t=   154501.7
Qu      39521 E=     -399.7013264064 steps=  558 RMS= 0.98926E-03 Markov E=    -405.6534018     t=   154503.7
Qu      39522 E=     -405.6533978380 steps=  412 RMS= 0.93655E-03 Markov E=    -405.6534018     t=   154505.0
Qu      39523 E=     -405.6534070958 steps=  559 RMS= 0.92918E-03 Markov E=    -405.6533978     t=   154507.1
Qu      39524 E=     -383.1005414253 steps=  534 RMS= 0.60061E-03 Markov E=    -405.6534071     t=   154509.0
Qu      39525 E=     -405.6741454861 steps=  456 RMS= 0.90893E-03 Markov E=    -405.6534071     t=   154510.4
Qu      39526 E=     -403.4508603445 steps=  491 RMS= 0.83547E-03 Markov E=    -405.6741455     t=   154512.1
Qu      39527 E=     -405.6533906775 steps=  381 RMS= 0.95962E-03 Markov E=    -405.6741455     t=   154513.3
Qu      39528 E=     -402.9388433897 steps= 1178 RMS= 0.97868E-03 Markov E=    -405.6533907     t=   154518.5
Qu      39529 E=     -405.6536684968 steps=  689 RMS= 0.91114E-03 Markov E=    -405.6533907     t=   154521.2
Qu      39530 E=     -399.2723040339 steps=  802 RMS= 0.90430E-03 Markov E=    -405.6536685     t=   154524.5
Qu      39531 E=     -405.6534021352 steps=  753 RMS= 0.65000E-03 Markov E=    -405.6536685     t=   154527.6
Qu      39532 E=     -401.8573653309 steps=  442 RMS= 0.99822E-03 Markov E=    -405.6534021     t=   154529.1
Qu      39533 E=     -378.9172541671 steps=  822 RMS= 0.87429E-03 Markov E=    -405.6534021     t=   154532.6
Qu      39534 E=     -405.6534176996 steps=  513 RMS= 0.93622E-03 Markov E=    -405.6534021     t=   154534.3
Qu      39535 E=     -405.6534033271 steps=  601 RMS= 0.94813E-03 Markov E=    -405.6534177     t=   154536.6
Qu      39536 E=     -400.9980623665 steps=  391 RMS= 0.82915E-03 Markov E=    -405.6534033     t=   154537.8
Qu      39537 E=     -402.9388424190 steps= 1146 RMS= 0.97617E-03 Markov E=    -405.6534033     t=   154542.9
Qu      39538 E=     -391.8490269333 steps=  525 RMS= 0.86340E-03 Markov E=    -405.6534033     t=   154544.7
Qu      39539 E=     -405.6534008812 steps=  412 RMS= 0.97188E-03 Markov E=    -405.6534033     t=   154546.0
Qu      39540 E=     -405.6534140579 steps=  401 RMS= 0.97155E-03 Markov E=    -405.6534009     t=   154547.2
Qu      39541 E=     -398.0955242968 steps=  524 RMS= 0.90928E-03 Markov E=    -405.6534141     t=   154549.1
Qu      39542 E=     -402.0335757470 steps=  650 RMS= 0.90959E-03 Markov E=    -405.6534141     t=   154551.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39543  did not converge
Qu      39543 E=     3283.1103851109 steps=  993 RMS= 0.46437E-02 Markov E=    -405.6534141     t=   154555.8
Qu      39544 E=     -399.7013428890 steps=  509 RMS= 0.90679E-03 Markov E=    -405.6534141     t=   154557.6
Qu      39545 E=     -384.0079822923 steps=  830 RMS= 0.67772E-03 Markov E=    -405.6534141     t=   154560.9
Qu      39546 E=     -392.6840120486 steps=  497 RMS= 0.63750E-03 Markov E=    -405.6534141     t=   154562.7
Qu      39547 E=     -405.6534119534 steps=  495 RMS= 0.96186E-03 Markov E=    -405.6534141     t=   154564.4
Qu      39548 E=     -391.8834607800 steps=  692 RMS= 0.88062E-03 Markov E=    -405.6534120     t=   154567.1
Qu      39549 E=     -380.2167457712 steps=  675 RMS= 0.77922E-03 Markov E=    -405.6534120     t=   154569.8
Qu      39550 E=     -405.6534027889 steps=  494 RMS= 0.99048E-03 Markov E=    -405.6534120     t=   154571.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      39551 E=     -404.1748967382 steps=  467 RMS= 0.99458E-03 Markov E=    -405.6534028     t=   154573.1
Qu      39552 E=     -403.1380655674 steps=  407 RMS= 0.98259E-03 Markov E=    -405.6534028     t=   154574.3
Qu      39553 E=     -405.6533754673 steps=  432 RMS= 0.96776E-03 Markov E=    -405.6534028     t=   154575.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39554  did not converge
Qu      39554 E=   557868.3143902918 steps= 8349 RMS= 0.67045E-02 Markov E=    -405.6533755     t=   154622.0
Qu      39555 E=     -405.6533967955 steps=  432 RMS= 0.85944E-03 Markov E=    -405.6533755     t=   154623.4
Qu      39556 E=     -405.6534068985 steps=  568 RMS= 0.92926E-03 Markov E=    -405.6533968     t=   154625.5
Qu      39557 E=     -400.6294817706 steps=  538 RMS= 0.83349E-03 Markov E=    -405.6534069     t=   154627.4
Qu      39558 E=     -381.1747626794 steps=  510 RMS= 0.91672E-03 Markov E=    -405.6534069     t=   154629.2
Qu      39559 E=     -405.6533938124 steps=  340 RMS= 0.93063E-03 Markov E=    -405.6534069     t=   154630.2
Qu      39560 E=     -397.6673059469 steps=  455 RMS= 0.88857E-03 Markov E=    -405.6533938     t=   154631.7
Qu      39561 E=     -405.6533988536 steps=  359 RMS= 0.95058E-03 Markov E=    -405.6533938     t=   154632.7
Qu      39562 E=     -405.6533913903 steps=  383 RMS= 0.94436E-03 Markov E=    -405.6533989     t=   154633.8
Qu      39563 E=     -393.1538518196 steps=  614 RMS= 0.82349E-03 Markov E=    -405.6533914     t=   154636.2
Qu      39564 E=     -401.8505627324 steps=  467 RMS= 0.88978E-03 Markov E=    -405.6533914     t=   154637.8
Qu      39565 E=     -405.6533862410 steps=  371 RMS= 0.98052E-03 Markov E=    -401.8505627     t=   154638.8
Qu      39566 E=     -399.7012965534 steps=  461 RMS= 0.91568E-03 Markov E=    -405.6533862     t=   154640.4
Qu      39567 E=   407363.6742544957 steps= 6331 RMS= 0.99022E-03 Markov E=    -405.6533862     t=   154675.5
Qu      39568 E=     -405.6612296728 steps=  419 RMS= 0.86461E-03 Markov E=    -405.6533862     t=   154676.8
Qu      39569 E=     -405.6533716018 steps=  633 RMS= 0.98865E-03 Markov E=    -405.6612297     t=   154679.2
Qu      39570 E=     -405.6671903487 steps=  652 RMS= 0.94556E-03 Markov E=    -405.6533716     t=   154681.7
Qu      39571 E=     -405.6534052581 steps=  493 RMS= 0.60931E-03 Markov E=    -405.6671903     t=   154683.4
Qu      39572 E=     -400.9810421343 steps=  765 RMS= 0.90541E-03 Markov E=    -405.6534053     t=   154686.6
Qu      39573 E=     -400.6294799623 steps=  573 RMS= 0.72327E-03 Markov E=    -405.6534053     t=   154688.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39574  did not converge
Qu      39574 E=   557869.8116626475 steps= 6932 RMS= 0.46187E-02 Markov E=    -405.6534053     t=   154726.6
Qu      39575 E=     -401.8505766917 steps=  448 RMS= 0.97771E-03 Markov E=    -405.6534053     t=   154728.1
Qu      39576 E=     -403.7306521774 steps=  732 RMS= 0.77621E-03 Markov E=    -401.8505767     t=   154731.2
Qu      39577 E=     -403.7965540783 steps=  702 RMS= 0.84904E-03 Markov E=    -403.7306522     t=   154734.0
Qu      39578 E=     -389.4664576613 steps=  452 RMS= 0.98034E-03 Markov E=    -403.7965541     t=   154735.4
Qu      39579 E=     -401.0124043570 steps=  985 RMS= 0.94197E-03 Markov E=    -403.7965541     t=   154739.9
Qu      39580 E=     -401.4074582420 steps=  970 RMS= 0.65528E-03 Markov E=    -403.7965541     t=   154744.2
WARNING - Quench   39581  did not converge
Qu      39581 E=   971909.6410907232 steps=10000 RMS= 0.25123     Markov E=    -403.7965541     t=   154798.6
Qu      39582 E=     -379.8113703861 steps=  774 RMS= 0.99535E-03 Markov E=    -403.7965541     t=   154801.8
Qu      39583 E=     -394.3058187639 steps=  623 RMS= 0.94506E-03 Markov E=    -403.7965541     t=   154804.2
Qu      39584 E=     -403.1380884982 steps=  685 RMS= 0.99103E-03 Markov E=    -403.7965541     t=   154806.9
Qu      39585 E=     2104.8367141226 steps=  904 RMS= 0.94296E-03 Markov E=    -403.7965541     t=   154810.7
Qu      39586 E=     -394.6439992705 steps=  625 RMS= 0.87593E-03 Markov E=    -403.7965541     t=   154813.1
Qu      39587 E=     2102.2658844864 steps=  771 RMS= 0.96911E-03 Markov E=    -403.7965541     t=   154816.3
Qu      39588 E=     -405.6534171984 steps=  502 RMS= 0.98176E-03 Markov E=    -403.7965541     t=   154818.0
Qu      39589 E=     -400.9980597861 steps=  775 RMS= 0.79400E-03 Markov E=    -405.6534172     t=   154821.3
Qu      39590 E=     -396.3893802315 steps=  551 RMS= 0.96762E-03 Markov E=    -405.6534172     t=   154823.3
Qu      39591 E=     -398.1518992239 steps=  426 RMS= 0.91781E-03 Markov E=    -405.6534172     t=   154824.6
Qu      39592 E=     -405.6534017958 steps=  321 RMS= 0.78678E-03 Markov E=    -405.6534172     t=   154825.5
Qu      39593 E=     -400.9980595069 steps=  454 RMS= 0.90134E-03 Markov E=    -405.6534018     t=   154827.0
Qu      39594 E=     -387.8296405606 steps=  781 RMS= 0.77518E-03 Markov E=    -405.6534018     t=   154830.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39595  did not converge
Qu      39595 E=  1032262.6869373100 steps= 6749 RMS= 0.96098E-02 Markov E=    -405.6534018     t=   154868.0
Qu      39596 E=     -403.4762740470 steps=  722 RMS= 0.93096E-03 Markov E=    -405.6534018     t=   154870.9
Qu      39597 E=     -405.6639665108 steps=  508 RMS= 0.74690E-03 Markov E=    -405.6534018     t=   154872.7
Qu      39598 E=     -390.3733497078 steps=  767 RMS= 0.95606E-03 Markov E=    -405.6639665     t=   154875.9
Qu      39599 E=     -405.6533822207 steps=  572 RMS= 0.96673E-03 Markov E=    -405.6639665     t=   154878.0
Qu      39600 E=     -389.6393899076 steps=  474 RMS= 0.93668E-03 Markov E=    -405.6533822     t=   154879.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      39601 E=     -405.6534003212 steps=  437 RMS= 0.98572E-03 Markov E=    -405.6533822     t=   154881.0
Qu      39602 E=     -401.6726373210 steps=  376 RMS= 0.94785E-03 Markov E=    -405.6534003     t=   154882.1
Qu      39603 E=     -400.9980431858 steps=  527 RMS= 0.95018E-03 Markov E=    -405.6534003     t=   154884.0
Qu      39604 E=     -391.6240061628 steps=  413 RMS= 0.93567E-03 Markov E=    -405.6534003     t=   154885.2
Qu      39605 E=     -392.9255668924 steps=  772 RMS= 0.64445E-03 Markov E=    -405.6534003     t=   154888.4
Qu      39606 E=     -400.9980334021 steps=  408 RMS= 0.99475E-03 Markov E=    -405.6534003     t=   154889.7
Qu      39607 E=     -399.6741659798 steps=  623 RMS= 0.85044E-03 Markov E=    -405.6534003     t=   154892.1
Qu      39608 E=     -399.7033493994 steps=  714 RMS= 0.82918E-03 Markov E=    -405.6534003     t=   154894.9
Qu      39609 E=     -405.6534076231 steps=  368 RMS= 0.97352E-03 Markov E=    -405.6534003     t=   154895.9
Qu      39610 E=     -397.9893105726 steps=  382 RMS= 0.72177E-03 Markov E=    -405.6534076     t=   154897.1
Qu      39611 E=     -405.6534133868 steps=  521 RMS= 0.99715E-03 Markov E=    -405.6534076     t=   154898.9
Qu      39612 E=     -397.9422233568 steps=  565 RMS= 0.99550E-03 Markov E=    -405.6534134     t=   154900.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39613  did not converge
Qu      39613 E=   557899.4875316590 steps= 8686 RMS= 0.35544E-01 Markov E=    -405.6534134     t=   154948.7
Qu      39614 E=     -403.4749609140 steps=  517 RMS= 0.89282E-03 Markov E=    -405.6534134     t=   154950.5
Qu      39615 E=     -401.9348913115 steps=  943 RMS= 0.87562E-03 Markov E=    -405.6534134     t=   154954.7
Qu      39616 E=     -400.9980393873 steps=  510 RMS= 0.98979E-03 Markov E=    -405.6534134     t=   154956.6
Qu      39617 E=     -399.7010533599 steps=  756 RMS= 0.71763E-03 Markov E=    -400.9980394     t=   154959.7
Qu      39618 E=     -403.7307726614 steps=  794 RMS= 0.62908E-03 Markov E=    -400.9980394     t=   154963.1
Qu      39619 E=     -403.7306943859 steps=  410 RMS= 0.91367E-03 Markov E=    -403.7307727     t=   154964.3
Qu      39620 E=     -396.5079793654 steps=  755 RMS= 0.62337E-03 Markov E=    -403.7306944     t=   154967.4
Qu      39621 E=     -403.7306886049 steps=  407 RMS= 0.96863E-03 Markov E=    -403.7306944     t=   154968.7
Qu      39622 E=     -403.7442983450 steps=  514 RMS= 0.98876E-03 Markov E=    -403.7306886     t=   154970.5
Qu      39623 E=     -403.7306380026 steps=  807 RMS= 0.94763E-03 Markov E=    -403.7442983     t=   154973.9
Qu      39624 E=     -403.7306876414 steps=  644 RMS= 0.85146E-03 Markov E=    -403.7442983     t=   154976.4
Qu      39625 E=     -403.7306862917 steps=  457 RMS= 0.85690E-03 Markov E=    -403.7306876     t=   154977.9
Qu      39626 E=     -386.0724840672 steps= 1005 RMS= 0.74239E-03 Markov E=    -403.7306863     t=   154982.4
Qu      39627 E=     -398.0285039508 steps=  379 RMS= 0.98704E-03 Markov E=    -403.7306863     t=   154983.5
Qu      39628 E=   418586.4493647861 steps= 8563 RMS= 0.99085E-03 Markov E=    -403.7306863     t=   155030.6
Qu      39629 E=     -398.0285084207 steps=  488 RMS= 0.92888E-03 Markov E=    -403.7306863     t=   155032.3
Qu      39630 E=     -390.5809604142 steps=  533 RMS= 0.92850E-03 Markov E=    -403.7306863     t=   155034.2
Qu      39631 E=     -394.0141654218 steps=  852 RMS= 0.71961E-03 Markov E=    -403.7306863     t=   155037.6
Qu      39632 E=     -400.6283007647 steps=  383 RMS= 0.97892E-03 Markov E=    -403.7306863     t=   155038.8
Qu      39633 E=     -397.5575165136 steps=  494 RMS= 0.91811E-03 Markov E=    -400.6283008     t=   155040.4
Qu      39634 E=     -403.6897028647 steps= 1155 RMS= 0.55125E-03 Markov E=    -400.6283008     t=   155045.7
Qu      39635 E=     -407.5415807292 steps=  388 RMS= 0.90171E-03 Markov E=    -403.6897029     t=   155046.9
Qu      39636 E=     -380.9704596871 steps=  804 RMS= 0.86456E-03 Markov E=    -407.5415807     t=   155050.2
Qu      39637 E=     -399.2527566356 steps=  499 RMS= 0.89263E-03 Markov E=    -407.5415807     t=   155051.9
WARNING - Quench   39638  did not converge
Qu      39638 E=  1256581.8494871840 steps=10000 RMS=  9.7348     Markov E=    -407.5415807     t=   155106.5
Qu      39639 E=     -395.5317115338 steps=  803 RMS= 0.52799E-03 Markov E=    -407.5415807     t=   155109.8
Qu      39640 E=     -407.3233192559 steps=  943 RMS= 0.94741E-03 Markov E=    -407.5415807     t=   155113.9
Qu      39641 E=     -403.6859192446 steps=  657 RMS= 0.98579E-03 Markov E=    -407.3233193     t=   155116.5
Qu      39642 E=     -396.5375692725 steps=  645 RMS= 0.51493E-03 Markov E=    -407.3233193     t=   155118.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39643  did not converge
Qu      39643 E=   406096.4551978823 steps= 7651 RMS= 0.71254E-02 Markov E=    -407.3233193     t=   155161.0
Qu      39644 E=     -391.6145902206 steps=  756 RMS= 0.85647E-03 Markov E=    -407.3233193     t=   155164.1
Qu      39645 E=     -394.9538998296 steps=  743 RMS= 0.71748E-03 Markov E=    -407.3233193     t=   155167.2
Qu      39646 E=     -383.5608297639 steps=  503 RMS= 0.65764E-03 Markov E=    -407.3233193     t=   155168.9
Qu      39647 E=     -391.3096174153 steps=  547 RMS= 0.87044E-03 Markov E=    -407.3233193     t=   155170.8
Qu      39648 E=     -385.8980764919 steps=  974 RMS= 0.70725E-03 Markov E=    -407.3233193     t=   155175.2
Qu      39649 E=     -388.8056039909 steps=  858 RMS= 0.67327E-03 Markov E=    -407.3233193     t=   155178.8
Qu      39650 E=     -403.6886984300 steps=  338 RMS= 0.94337E-03 Markov E=    -407.3233193     t=   155179.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      39651 E=     -403.9469900719 steps=  817 RMS= 0.88939E-03 Markov E=    -407.3233193     t=   155183.2
Qu      39652 E=     -392.9414635876 steps=  753 RMS= 0.89527E-03 Markov E=    -407.3233193     t=   155186.3
Qu      39653 E=     -403.9469964481 steps=  504 RMS= 0.89133E-03 Markov E=    -407.3233193     t=   155188.1
Qu      39654 E=     -383.5642476691 steps=  662 RMS= 0.97538E-03 Markov E=    -407.3233193     t=   155190.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39655  did not converge
Qu      39655 E=   407370.8743843960 steps= 7954 RMS= 0.30455E-02 Markov E=    -407.3233193     t=   155235.8
Qu      39656 E=     -388.7257760936 steps=  878 RMS= 0.91571E-03 Markov E=    -407.3233193     t=   155239.6
Qu      39657 E=     -396.0424562112 steps=  389 RMS= 0.95052E-03 Markov E=    -407.3233193     t=   155240.8
Qu      39658 E=     -403.6886979723 steps=  304 RMS= 0.96949E-03 Markov E=    -407.3233193     t=   155241.6
Qu      39659 E=     -392.8775017228 steps=  656 RMS= 0.73476E-03 Markov E=    -407.3233193     t=   155244.2
Qu      39660 E=     -397.1550978917 steps=  785 RMS= 0.80735E-03 Markov E=    -407.3233193     t=   155247.4
Qu      39661 E=     -407.3233025592 steps=  434 RMS= 0.89876E-03 Markov E=    -407.3233193     t=   155248.8
WARNING - Quench   39662  did not converge
Qu      39662 E=  1014862.0987119500 steps=10000 RMS=  8.9046     Markov E=    -407.3233026     t=   155305.6
Qu      39663 E=     -407.3232814742 steps=  350 RMS= 0.99008E-03 Markov E=    -407.3233026     t=   155306.6
Qu      39664 E=     -398.1707507785 steps=  371 RMS= 0.65122E-03 Markov E=    -407.3232815     t=   155307.6
Qu      39665 E=     -407.2664101803 steps=  697 RMS= 0.72698E-03 Markov E=    -407.3232815     t=   155310.4
Qu      39666 E=     -407.3232791460 steps=  383 RMS= 0.94868E-03 Markov E=    -407.2664102     t=   155311.5
Qu      39667 E=     -403.9469927480 steps=  462 RMS= 0.89584E-03 Markov E=    -407.3232791     t=   155313.1
Qu      39668 E=     -342.6102982937 steps=  770 RMS= 0.98255E-03 Markov E=    -407.3232791     t=   155316.3
Qu      39669 E=     -403.9469871813 steps=  464 RMS= 0.96290E-03 Markov E=    -407.3232791     t=   155317.8
Qu      39670 E=     -389.1508089860 steps=  475 RMS= 0.95821E-03 Markov E=    -407.3232791     t=   155319.4
Qu      39671 E=     -390.7421816442 steps=  898 RMS= 0.87745E-03 Markov E=    -407.3232791     t=   155323.2
Qu      39672 E=     -407.3232993528 steps=  322 RMS= 0.80086E-03 Markov E=    -407.3232791     t=   155324.0
Qu      39673 E=     -407.3232894237 steps=  340 RMS= 0.86249E-03 Markov E=    -407.3232994     t=   155325.0
Qu      39674 E=     -403.9469861621 steps= 1068 RMS= 0.63058E-03 Markov E=    -407.3232894     t=   155329.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39675  did not converge
Qu      39675 E=  1488119.8357885550 steps= 8281 RMS= 0.87554E-01 Markov E=    -407.3232894     t=   155376.6
Qu      39676 E=     -404.6616380330 steps=  484 RMS= 0.97333E-03 Markov E=    -407.3232894     t=   155378.2
Qu      39677 E=     -407.3233094030 steps=  864 RMS= 0.94437E-03 Markov E=    -407.3232894     t=   155382.1
Qu      39678 E=     -365.1289627714 steps=  793 RMS= 0.97653E-03 Markov E=    -407.3233094     t=   155385.4
Qu      39679 E=     -398.0553440393 steps=  371 RMS= 0.97028E-03 Markov E=    -407.3233094     t=   155386.5
Qu      39680 E=     -384.0339430418 steps=  603 RMS= 0.92596E-03 Markov E=    -407.3233094     t=   155388.9
Qu      39681 E=     -401.7838779872 steps=  462 RMS= 0.83203E-03 Markov E=    -407.3233094     t=   155390.4
Qu      39682 E=     -407.3232758984 steps=  397 RMS= 0.97369E-03 Markov E=    -407.3233094     t=   155391.6
Qu      39683 E=     -403.9469983284 steps=  666 RMS= 0.68670E-03 Markov E=    -407.3232759     t=   155394.3
Qu      39684 E=     -397.5614610672 steps=  394 RMS= 0.88771E-03 Markov E=    -407.3232759     t=   155395.5
Qu      39685 E=     -403.9477610501 steps=  480 RMS= 0.87811E-03 Markov E=    -407.3232759     t=   155397.1
Qu      39686 E=     -407.3232823038 steps=  357 RMS= 0.99161E-03 Markov E=    -407.3232759     t=   155398.2
Qu      39687 E=     -382.0471265067 steps=  642 RMS= 0.85805E-03 Markov E=    -407.3232823     t=   155400.7
Qu      39688 E=     -394.0095698032 steps=  493 RMS= 0.90681E-03 Markov E=    -407.3232823     t=   155402.4
Qu      39689 E=     -394.5180499790 steps=  528 RMS= 0.99821E-03 Markov E=    -407.3232823     t=   155404.3
Qu      39690 E=     -398.7353567868 steps=  432 RMS= 0.75980E-03 Markov E=    -407.3232823     t=   155405.7
Qu      39691 E=     -384.4782885243 steps=  512 RMS= 0.76931E-03 Markov E=    -407.3232823     t=   155407.5
Qu      39692 E=     -403.6863574222 steps= 1005 RMS= 0.98336E-03 Markov E=    -407.3232823     t=   155412.0
Qu      39693 E=     -407.3232914015 steps=  444 RMS= 0.94738E-03 Markov E=    -407.3232823     t=   155413.4
Qu      39694 E=     -407.3232872306 steps=  303 RMS= 0.99614E-03 Markov E=    -407.3232914     t=   155414.3
Qu      39695 E=     -382.5255273679 steps=  521 RMS= 0.82291E-03 Markov E=    -407.3232872     t=   155416.1
Qu      39696 E=     -388.2987423977 steps=  683 RMS= 0.84263E-03 Markov E=    -407.3232872     t=   155418.9
Qu      39697 E=     -391.2547693629 steps=  572 RMS= 0.79374E-03 Markov E=    -407.3232872     t=   155421.0
Qu      39698 E=     -384.6531949075 steps=  743 RMS= 0.77365E-03 Markov E=    -407.3232872     t=   155424.1
Qu      39699 E=     -389.1501391171 steps=  427 RMS= 0.94892E-03 Markov E=    -407.3232872     t=   155425.3
Qu      39700 E=     -407.3233017797 steps=  428 RMS= 0.98457E-03 Markov E=    -407.3232872     t=   155426.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      39701 E=     -403.9469954885 steps=  498 RMS= 0.92013E-03 Markov E=    -407.3233018     t=   155428.5
Qu      39702 E=     -396.6655485573 steps=  426 RMS= 0.97020E-03 Markov E=    -407.3233018     t=   155429.9
Qu      39703 E=     -391.2438800401 steps=  479 RMS= 0.93804E-03 Markov E=    -407.3233018     t=   155431.5
Qu      39704 E=     -388.2987400800 steps=  577 RMS= 0.99503E-03 Markov E=    -407.3233018     t=   155433.6
Qu      39705 E=     -401.7664195013 steps=  975 RMS= 0.66344E-03 Markov E=    -407.3233018     t=   155437.9
Qu      39706 E=     -391.0194606036 steps=  695 RMS= 0.97068E-03 Markov E=    -407.3233018     t=   155440.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39707  did not converge
Qu      39707 E=     -407.5252006134 steps=  994 RMS= 0.27217E-01 Markov E=    -407.3233018     t=   155445.1
Qu      39708 E=     -403.6863510762 steps=  598 RMS= 0.93322E-03 Markov E=    -407.5252006     t=   155447.4
Qu      39709 E=     -384.3914904630 steps=  816 RMS= 0.79562E-03 Markov E=    -403.6863511     t=   155450.8
Qu      39710 E=     -403.6851696255 steps=  589 RMS= 0.97595E-03 Markov E=    -403.6863511     t=   155453.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39711  did not converge
Qu      39711 E=   557868.2608928982 steps= 6409 RMS= 0.11250E-01 Markov E=    -403.6851696     t=   155489.7
Qu      39712 E=     -403.6863527064 steps=  476 RMS= 0.96637E-03 Markov E=    -403.6851696     t=   155491.3
Qu      39713 E=     -403.6863011517 steps=  307 RMS= 0.98688E-03 Markov E=    -403.6863527     t=   155492.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39714  did not converge
Qu      39714 E=  1623112.4557156490 steps= 6065 RMS= 0.29924E-01 Markov E=    -403.6863012     t=   155526.4
Qu      39715 E=     -407.3232835496 steps=  399 RMS= 0.84016E-03 Markov E=    -403.6863012     t=   155527.6
Qu      39716 E=     -403.9469858865 steps=  477 RMS= 0.90190E-03 Markov E=    -407.3232835     t=   155529.3
Qu      39717 E=     -395.0322758203 steps=  587 RMS= 0.95042E-03 Markov E=    -403.9469859     t=   155531.5
Qu      39718 E=     -403.9469320200 steps=  319 RMS= 0.99564E-03 Markov E=    -403.9469859     t=   155532.4
Qu      39719 E=     -407.3232627893 steps=  356 RMS= 0.79440E-03 Markov E=    -403.9469320     t=   155533.4
Qu      39720 E=     -388.4009293018 steps=  837 RMS= 0.63963E-03 Markov E=    -407.3232628     t=   155537.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39721  did not converge
Qu      39721 E=   557876.8686104149 steps= 9486 RMS= 0.51397E-02 Markov E=    -407.3232628     t=   155591.0
Qu      39722 E=     -386.5471521615 steps=  743 RMS= 0.93613E-03 Markov E=    -407.3232628     t=   155594.1
WARNING - Quench   39723  did not converge
Qu      39723 E=  1740576.1618620090 steps=10000 RMS=  1.0908     Markov E=    -407.3232628     t=   155650.0
Qu      39724 E=     -403.9468025470 steps=  485 RMS= 0.61003E-03 Markov E=    -407.3232628     t=   155651.6
Qu      39725 E=     -393.1554370361 steps=  674 RMS= 0.92595E-03 Markov E=    -407.3232628     t=   155654.3
Qu      39726 E=     -390.4586625516 steps=  761 RMS= 0.98592E-03 Markov E=    -407.3232628     t=   155657.4
Qu      39727 E=     -403.9469708064 steps=  403 RMS= 0.83701E-03 Markov E=    -407.3232628     t=   155658.8
Qu      39728 E=     -403.9469630916 steps=  431 RMS= 0.83347E-03 Markov E=    -407.3232628     t=   155660.1
Qu      39729 E=     -401.9888109703 steps=  339 RMS= 0.97999E-03 Markov E=    -407.3232628     t=   155661.1
Qu      39730 E=     -403.9047390876 steps=  445 RMS= 0.99438E-03 Markov E=    -407.3232628     t=   155662.5
Qu      39731 E=     -403.6863229051 steps=  418 RMS= 0.96641E-03 Markov E=    -407.3232628     t=   155663.9
Qu      39732 E=     -403.9469790114 steps=  630 RMS= 0.91397E-03 Markov E=    -407.3232628     t=   155666.3
Qu      39733 E=     -407.3232880102 steps=  323 RMS= 0.87117E-03 Markov E=    -407.3232628     t=   155667.2
Qu      39734 E=     -407.3232945907 steps=  318 RMS= 0.70474E-03 Markov E=    -407.3232880     t=   155668.1
Qu      39735 E=     -403.9469823647 steps=  462 RMS= 0.88423E-03 Markov E=    -407.3232946     t=   155669.6
Qu      39736 E=     -390.3992655955 steps=  553 RMS= 0.98070E-03 Markov E=    -407.3232946     t=   155671.7
Qu      39737 E=     -390.5306672205 steps=  626 RMS= 0.92501E-03 Markov E=    -407.3232946     t=   155674.1
Qu      39738 E=     -407.3445466563 steps=  970 RMS= 0.88122E-03 Markov E=    -407.3232946     t=   155678.4
Qu      39739 E=     -388.1633008920 steps=  627 RMS= 0.87083E-03 Markov E=    -407.3445467     t=   155680.8
Qu      39740 E=     -403.9469919389 steps=  450 RMS= 0.75898E-03 Markov E=    -407.3445467     t=   155682.3
Qu      39741 E=     -403.9469850325 steps=  337 RMS= 0.92117E-03 Markov E=    -403.9469919     t=   155683.3
Qu      39742 E=     -392.8538915072 steps=  782 RMS= 0.91159E-03 Markov E=    -403.9469850     t=   155686.5
Qu      39743 E=     -388.5490628500 steps=  890 RMS= 0.86167E-03 Markov E=    -403.9469850     t=   155690.4
Qu      39744 E=     -403.9573044915 steps=  763 RMS= 0.84229E-03 Markov E=    -403.9469850     t=   155693.5
Qu      39745 E=     -403.9469638547 steps=  415 RMS= 0.85558E-03 Markov E=    -403.9573045     t=   155694.8
Qu      39746 E=     -403.9469855786 steps=  346 RMS= 0.73795E-03 Markov E=    -403.9469639     t=   155695.8
Qu      39747 E=     -403.9469742190 steps=  567 RMS= 0.82237E-03 Markov E=    -403.9469856     t=   155698.0
Qu      39748 E=     -403.6887103245 steps=  366 RMS= 0.97343E-03 Markov E=    -403.9469742     t=   155699.1
Qu      39749 E=     -388.4783176048 steps=  694 RMS= 0.95322E-03 Markov E=    -403.6887103     t=   155701.9
Qu      39750 E=     -407.3233082951 steps=  920 RMS= 0.97395E-03 Markov E=    -403.6887103     t=   155706.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      39751 E=     -396.2805176964 steps=  451 RMS= 0.86863E-03 Markov E=    -407.3233083     t=   155707.6
Qu      39752 E=     -403.9469762165 steps=  399 RMS= 0.77287E-03 Markov E=    -407.3233083     t=   155708.8
Qu      39753 E=     -400.4101491994 steps=  433 RMS= 0.93829E-03 Markov E=    -407.3233083     t=   155710.2
Qu      39754 E=     -391.6683112555 steps=  743 RMS= 0.84296E-03 Markov E=    -407.3233083     t=   155713.4
Qu      39755 E=     -398.0553562590 steps=  355 RMS= 0.80083E-03 Markov E=    -407.3233083     t=   155714.4
Qu      39756 E=     -396.0213669408 steps=  649 RMS= 0.65448E-03 Markov E=    -407.3233083     t=   155717.0
Qu      39757 E=     -407.3233039596 steps=  346 RMS= 0.62329E-03 Markov E=    -407.3233083     t=   155718.0
WARNING - Quench   39758  did not converge
Qu      39758 E=  1644861.1302750860 steps=10000 RMS=  1.8127     Markov E=    -407.3233040     t=   155775.1
Qu      39759 E=     -376.0627042653 steps=  544 RMS= 0.97337E-03 Markov E=    -407.3233040     t=   155777.1
Qu      39760 E=     -399.1857399179 steps=  794 RMS= 0.58015E-03 Markov E=    -407.3233040     t=   155780.5
Qu      39761 E=     -382.3801577216 steps=  907 RMS= 0.84650E-03 Markov E=    -407.3233040     t=   155784.5
Qu      39762 E=     -403.9469869175 steps=  498 RMS= 0.95714E-03 Markov E=    -407.3233040     t=   155786.2
Qu      39763 E=     -403.9469816321 steps=  411 RMS= 0.88709E-03 Markov E=    -407.3233040     t=   155787.5
Qu      39764 E=     -407.3232743443 steps=  347 RMS= 0.98091E-03 Markov E=    -407.3233040     t=   155788.5
Qu      39765 E=     -403.9469727926 steps=  468 RMS= 0.93632E-03 Markov E=    -407.3232743     t=   155790.0
Qu      39766 E=     -403.6886967961 steps=  360 RMS= 0.98208E-03 Markov E=    -407.3232743     t=   155791.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39767  did not converge
Qu      39767 E=   407366.5932190890 steps= 7535 RMS= 0.55034E-02 Markov E=    -407.3232743     t=   155831.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39768  did not converge
Qu      39768 E=     2107.3667340061 steps=  996 RMS= 0.71637E-01 Markov E=    -407.3232743     t=   155835.1
Qu      39769 E=     -407.3232920717 steps=  508 RMS= 0.99010E-03 Markov E=    -407.3232743     t=   155836.6
Qu      39770 E=     -407.3232990280 steps=  519 RMS= 0.83294E-03 Markov E=    -407.3232921     t=   155838.2
Qu      39771 E=     -403.9469996224 steps=  604 RMS= 0.82826E-03 Markov E=    -407.3232990     t=   155840.3
Qu      39772 E=     -387.6727991038 steps=  772 RMS= 0.86246E-03 Markov E=    -407.3232990     t=   155842.9
Qu      39773 E=     -393.4829426465 steps=  775 RMS= 0.88050E-03 Markov E=    -407.3232990     t=   155845.7
Qu      39774 E=     -403.6887015791 steps=  408 RMS= 0.81694E-03 Markov E=    -407.3232990     t=   155846.8
Qu      39775 E=     -395.6337079632 steps=  379 RMS= 0.81157E-03 Markov E=    -407.3232990     t=   155847.8
Qu      39776 E=     -405.6016617043 steps=  556 RMS= 0.99721E-03 Markov E=    -407.3232990     t=   155849.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39777  did not converge
Qu      39777 E=     -365.8183281889 steps=  992 RMS= 0.30401E-01 Markov E=    -407.3232990     t=   155853.6
Qu      39778 E=     -403.6863566481 steps=  670 RMS= 0.91653E-03 Markov E=    -407.3232990     t=   155855.8
Qu      39779 E=     -403.9529691871 steps=  725 RMS= 0.96052E-03 Markov E=    -407.3232990     t=   155858.3
Qu      39780 E=     -374.0458840164 steps=  649 RMS= 0.97737E-03 Markov E=    -403.9529692     t=   155860.5
Qu      39781 E=     -403.7067857008 steps=  751 RMS= 0.94735E-03 Markov E=    -403.9529692     t=   155863.1
Qu      39782 E=     -403.6863311864 steps=  502 RMS= 0.90063E-03 Markov E=    -403.7067857     t=   155864.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39783  did not converge
Qu      39783 E=   418156.0556859574 steps= 8459 RMS= 0.27485E-02 Markov E=    -403.6863312     t=   155903.0
Qu      39784 E=     -407.3656960869 steps= 1552 RMS= 0.99816E-03 Markov E=    -403.6863312     t=   155909.1
Qu      39785 E=     -407.3232949168 steps=  326 RMS= 0.97318E-03 Markov E=    -407.3656961     t=   155909.9
Qu      39786 E=     -392.7827244333 steps=  846 RMS= 0.81477E-03 Markov E=    -407.3232949     t=   155913.0
Qu      39787 E=     -390.0163982320 steps=  750 RMS= 0.81464E-03 Markov E=    -407.3232949     t=   155915.5
Qu      39788 E=     -387.7785373623 steps=  769 RMS= 0.85787E-03 Markov E=    -407.3232949     t=   155918.3
Qu      39789 E=     -399.9947249893 steps=  523 RMS= 0.94815E-03 Markov E=    -407.3232949     t=   155919.9
Qu      39790 E=     -391.6144466040 steps=  650 RMS= 0.62225E-03 Markov E=    -407.3232949     t=   155922.1
Qu      39791 E=     -407.3882898231 steps=  369 RMS= 0.97788E-03 Markov E=    -407.3232949     t=   155923.1
Qu      39792 E=     -403.6887217370 steps=  473 RMS= 0.82929E-03 Markov E=    -407.3882898     t=   155924.5
Qu      39793 E=     2112.6946591273 steps=  751 RMS= 0.82936E-03 Markov E=    -407.3882898     t=   155927.1
Qu      39794 E=     -390.7907161233 steps=  757 RMS= 0.99656E-03 Markov E=    -407.3882898     t=   155929.7
Qu      39795 E=     -405.0509398583 steps=  588 RMS= 0.94644E-03 Markov E=    -407.3882898     t=   155931.7
Qu      39796 E=     -385.6648637800 steps=  620 RMS= 0.99903E-03 Markov E=    -405.0509399     t=   155933.6
Qu      39797 E=     -397.1779936638 steps=  596 RMS= 0.94038E-03 Markov E=    -405.0509399     t=   155935.6
Qu      39798 E=     -360.2382220843 steps=  790 RMS= 0.94142E-03 Markov E=    -405.0509399     t=   155938.3
Qu      39799 E=     -381.8580331665 steps=  477 RMS= 0.99073E-03 Markov E=    -405.0509399     t=   155939.7
Qu      39800 E=     -403.5009945824 steps=  781 RMS= 0.97932E-03 Markov E=    -405.0509399     t=   155942.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      39801 E=     -394.7610246338 steps=  390 RMS= 0.68529E-03 Markov E=    -405.0509399     t=   155943.5
Qu      39802 E=     -408.7740643053 steps=  466 RMS= 0.95341E-03 Markov E=    -405.0509399     t=   155944.9
Qu      39803 E=     -391.4160913069 steps=  792 RMS= 0.70752E-03 Markov E=    -408.7740643     t=   155947.7
Qu      39804 E=     -403.9469902810 steps=  694 RMS= 0.84876E-03 Markov E=    -408.7740643     t=   155950.0
Qu      39805 E=     2861.0290326148 steps=  783 RMS= 0.67001E-03 Markov E=    -408.7740643     t=   155952.8
Qu      39806 E=     -382.9187722058 steps=  521 RMS= 0.89092E-03 Markov E=    -408.7740643     t=   155954.4
Qu      39807 E=     -395.9928053726 steps=  504 RMS= 0.64874E-03 Markov E=    -408.7740643     t=   155955.9
Qu      39808 E=     -395.8933323795 steps=  441 RMS= 0.98227E-03 Markov E=    -408.7740643     t=   155957.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39809  did not converge
Qu      39809 E=   407368.2028434941 steps= 5368 RMS= 0.43538E-02 Markov E=    -408.7740643     t=   155981.3
WARNING - Quench   39810  did not converge
Qu      39810 E=   940255.9173699593 steps=10000 RMS= 0.59263     Markov E=    -408.7740643     t=   156026.0
Qu      39811 E=     -384.9279584716 steps=  369 RMS= 0.94927E-03 Markov E=    -408.7740643     t=   156026.9
Qu      39812 E=     -405.4746705111 steps=  558 RMS= 0.95051E-03 Markov E=    -408.7740643     t=   156028.7
Qu      39813 E=     -408.7740191179 steps=  385 RMS= 0.95628E-03 Markov E=    -408.7740643     t=   156029.8
Qu      39814 E=     3326.2402699976 steps=  994 RMS= 0.71045E-03 Markov E=    -408.7740191     t=   156033.4
Qu      39815 E=     -408.7740274218 steps=  378 RMS= 0.98316E-03 Markov E=    -408.7740191     t=   156034.5
Qu      39816 E=     -403.4197995952 steps=  669 RMS= 0.98328E-03 Markov E=    -408.7740274     t=   156036.8
Qu      39817 E=     -388.6151262399 steps=  939 RMS= 0.83889E-03 Markov E=    -408.7740274     t=   156040.2
Qu      39818 E=     -389.3801500631 steps=  513 RMS= 0.91838E-03 Markov E=    -408.7740274     t=   156041.7
Qu      39819 E=     -407.3053672840 steps=  459 RMS= 0.97466E-03 Markov E=    -408.7740274     t=   156043.1
Qu      39820 E=     -405.0525963060 steps=  751 RMS= 0.78668E-03 Markov E=    -408.7740274     t=   156045.7
Qu      39821 E=     -405.0509109097 steps=  344 RMS= 0.97843E-03 Markov E=    -405.0525963     t=   156046.6
Qu      39822 E=     -405.0509360687 steps=  447 RMS= 0.95010E-03 Markov E=    -405.0509109     t=   156048.0
Qu      39823 E=     -407.3053721290 steps=  377 RMS= 0.93158E-03 Markov E=    -405.0509361     t=   156049.0
Qu      39824 E=     -403.9471935265 steps=  886 RMS= 0.97610E-03 Markov E=    -407.3053721     t=   156052.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39825  did not converge
Qu      39825 E=     -398.1298939354 steps=  994 RMS= 0.67014E-02 Markov E=    -403.9471935     t=   156056.0
Qu      39826 E=     -378.0484199098 steps=  812 RMS= 0.75222E-03 Markov E=    -403.9471935     t=   156058.9
Qu      39827 E=     -403.9469446364 steps=  358 RMS= 0.95811E-03 Markov E=    -403.9471935     t=   156059.8
Qu      39828 E=   165158.4982247209 steps= 5673 RMS= 0.79420E-03 Markov E=    -403.9469446     t=   156085.1
Qu      39829 E=     -403.9469780377 steps=  325 RMS= 0.89586E-03 Markov E=    -403.9469446     t=   156086.0
Qu      39830 E=     -399.9946769418 steps=  324 RMS= 0.98701E-03 Markov E=    -403.9469780     t=   156086.8
Qu      39831 E=     -393.3113909134 steps=  666 RMS= 0.94123E-03 Markov E=    -403.9469780     t=   156089.1
Qu      39832 E=     -389.1814376224 steps=  755 RMS= 0.59323E-03 Markov E=    -403.9469780     t=   156091.8
Qu      39833 E=     -403.9469779968 steps=  485 RMS= 0.95461E-03 Markov E=    -403.9469780     t=   156093.2
Qu      39834 E=     -405.0509167637 steps=  502 RMS= 0.99566E-03 Markov E=    -403.9469780     t=   156094.8
Qu      39835 E=     -394.1948248592 steps=  874 RMS= 0.79975E-03 Markov E=    -405.0509168     t=   156097.8
Qu      39836 E=     -405.0509096528 steps=  443 RMS= 0.91229E-03 Markov E=    -405.0509168     t=   156099.0
Qu      39837 E=     -385.9319185503 steps=  646 RMS= 0.89083E-03 Markov E=    -405.0509097     t=   156101.1
Qu      39838 E=     -408.7740333482 steps=  396 RMS= 0.94160E-03 Markov E=    -405.0509097     t=   156102.2
Qu      39839 E=     -394.0009561213 steps=  611 RMS= 0.79744E-03 Markov E=    -408.7740333     t=   156104.2
Qu      39840 E=     -403.6308182698 steps=  837 RMS= 0.77810E-03 Markov E=    -408.7740333     t=   156107.2
Qu      39841 E=     1548.8014859014 steps=  687 RMS= 0.91275E-03 Markov E=    -408.7740333     t=   156109.5
Qu      39842 E=     -408.7736444786 steps=  748 RMS= 0.99299E-03 Markov E=    -408.7740333     t=   156112.2
Qu      39843 E=     -405.0509476559 steps=  445 RMS= 0.86261E-03 Markov E=    -408.7736445     t=   156113.4
Qu      39844 E=     -395.8800914350 steps=  629 RMS= 0.98680E-03 Markov E=    -408.7736445     t=   156115.5
Qu      39845 E=     -408.7740678491 steps=  864 RMS= 0.85952E-03 Markov E=    -408.7736445     t=   156118.7
Qu      39846 E=     -405.0509271853 steps=  397 RMS= 0.90219E-03 Markov E=    -408.7740678     t=   156119.8
Qu      39847 E=     -407.3053801997 steps=  577 RMS= 0.89572E-03 Markov E=    -408.7740678     t=   156121.6
Qu      39848 E=     -405.0509307369 steps=  450 RMS= 0.73206E-03 Markov E=    -408.7740678     t=   156123.0
WARNING - Quench   39849  did not converge
Qu      39849 E=   919927.5395512830 steps=10000 RMS=  1.4831     Markov E=    -405.0509307     t=   156168.6
Qu      39850 E=     -404.0406138941 steps=  801 RMS= 0.86043E-03 Markov E=    -405.0509307     t=   156171.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      39851 E=     -408.7740560058 steps=  460 RMS= 0.89528E-03 Markov E=    -405.0509307     t=   156172.8
Qu      39852 E=     -392.7260514575 steps=  672 RMS= 0.77580E-03 Markov E=    -408.7740560     t=   156175.1
Qu      39853 E=     2100.1964388574 steps=  715 RMS= 0.88734E-03 Markov E=    -408.7740560     t=   156177.5
Qu      39854 E=     -392.9000299539 steps= 1029 RMS= 0.92211E-03 Markov E=    -408.7740560     t=   156181.4
Qu      39855 E=     -407.3232937054 steps=  556 RMS= 0.97982E-03 Markov E=    -408.7740560     t=   156183.2
Qu      39856 E=     -375.4874939978 steps=  738 RMS= 0.94803E-03 Markov E=    -408.7740560     t=   156185.7
Qu      39857 E=     -393.4495543139 steps=  748 RMS= 0.74967E-03 Markov E=    -408.7740560     t=   156188.4
Qu      39858 E=     -394.3954361445 steps=  855 RMS= 0.94349E-03 Markov E=    -408.7740560     t=   156191.4
Qu      39859 E=     -383.4949496614 steps=  813 RMS= 0.67056E-03 Markov E=    -408.7740560     t=   156194.4
Qu      39860 E=     -405.0509086414 steps=  426 RMS= 0.96685E-03 Markov E=    -408.7740560     t=   156195.6
Qu      39861 E=     -407.3053806039 steps=  409 RMS= 0.77016E-03 Markov E=    -408.7740560     t=   156196.7
Qu      39862 E=     -392.2492370300 steps=  448 RMS= 0.82544E-03 Markov E=    -407.3053806     t=   156198.0
Qu      39863 E=     -397.0250673594 steps=  833 RMS= 0.78940E-03 Markov E=    -407.3053806     t=   156200.9
Qu      39864 E=     -408.7740675719 steps=  442 RMS= 0.95901E-03 Markov E=    -407.3053806     t=   156202.2
Qu      39865 E=     -405.0508881978 steps=  407 RMS= 0.98732E-03 Markov E=    -408.7740676     t=   156203.4
Qu      39866 E=     -408.7740454524 steps=  362 RMS= 0.93484E-03 Markov E=    -408.7740676     t=   156204.3
Qu      39867 E=     -405.0509348730 steps=  475 RMS= 0.94703E-03 Markov E=    -408.7740455     t=   156205.7
Qu      39868 E=     -405.0509381256 steps=  480 RMS= 0.98694E-03 Markov E=    -408.7740455     t=   156207.2
Qu      39869 E=     -408.7740639287 steps=  437 RMS= 0.95249E-03 Markov E=    -408.7740455     t=   156208.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39870  did not converge
Qu      39870 E=   557944.7012847424 steps= 6355 RMS= 0.91840E-02 Markov E=    -408.7740639     t=   156236.7
Qu      39871 E=     -397.1419321185 steps=  957 RMS= 0.89894E-03 Markov E=    -408.7740639     t=   156240.2
Qu      39872 E=     -405.0509435750 steps=  409 RMS= 0.93724E-03 Markov E=    -408.7740639     t=   156241.3
Qu      39873 E=     -405.0509271511 steps=  715 RMS= 0.72999E-03 Markov E=    -408.7740639     t=   156243.8
Qu      39874 E=     -408.7740494461 steps=  342 RMS= 0.87937E-03 Markov E=    -408.7740639     t=   156244.7
Qu      39875 E=     -404.6616182727 steps=  405 RMS= 0.97920E-03 Markov E=    -408.7740494     t=   156245.8
Qu      39876 E=     -405.0508901855 steps=  341 RMS= 0.91450E-03 Markov E=    -408.7740494     t=   156246.7
Qu      39877 E=     -405.0508186695 steps=  503 RMS= 0.93265E-03 Markov E=    -408.7740494     t=   156248.3
WARNING - Quench   39878  did not converge
Qu      39878 E=   942166.9431247207 steps=10000 RMS= 0.13972     Markov E=    -408.7740494     t=   156293.7
Qu      39879 E=     -399.6704906031 steps=  407 RMS= 0.86793E-03 Markov E=    -408.7740494     t=   156294.8
Qu      39880 E=     -408.7740600429 steps=  336 RMS= 0.95194E-03 Markov E=    -408.7740494     t=   156295.7
Qu      39881 E=     -408.7740610678 steps=  789 RMS= 0.91993E-03 Markov E=    -408.7740600     t=   156298.5
Qu      39882 E=     -399.5215905326 steps=  489 RMS= 0.99769E-03 Markov E=    -408.7740611     t=   156299.9
Qu      39883 E=     -383.0903042055 steps=  706 RMS= 0.95853E-03 Markov E=    -408.7740611     t=   156302.3
Qu      39884 E=     -393.9933603974 steps=  483 RMS= 0.95166E-03 Markov E=    -408.7740611     t=   156303.8
Qu      39885 E=     -392.7260553497 steps=  661 RMS= 0.88737E-03 Markov E=    -408.7740611     t=   156305.9
Qu      39886 E=     -408.4886938161 steps=  439 RMS= 0.80173E-03 Markov E=    -408.7740611     t=   156307.2
Qu      39887 E=     -404.8723989655 steps=  362 RMS= 0.94823E-03 Markov E=    -408.4886938     t=   156308.1
Qu      39888 E=     -387.4330233036 steps=  496 RMS= 0.95313E-03 Markov E=    -408.4886938     t=   156309.6
Qu      39889 E=     -380.5564328204 steps=  608 RMS= 0.84233E-03 Markov E=    -408.4886938     t=   156311.6
Qu      39890 E=     -404.8724123970 steps=  583 RMS= 0.89061E-03 Markov E=    -408.4886938     t=   156313.5
Qu      39891 E=     3343.7131064354 steps=  851 RMS= 0.82210E-03 Markov E=    -404.8724124     t=   156316.5
Qu      39892 E=     -391.4085287779 steps=  939 RMS= 0.87982E-03 Markov E=    -404.8724124     t=   156319.8
Qu      39893 E=     -404.8724015841 steps=  483 RMS= 0.84425E-03 Markov E=    -404.8724124     t=   156321.2
Qu      39894 E=     -387.6293234758 steps=  517 RMS= 0.87752E-03 Markov E=    -404.8724016     t=   156322.8
Qu      39895 E=     -400.1975480553 steps=  714 RMS= 0.96162E-03 Markov E=    -404.8724016     t=   156325.3
Qu      39896 E=     -398.9346541869 steps=  787 RMS= 0.95569E-03 Markov E=    -404.8724016     t=   156328.0
Qu      39897 E=     -395.2188032037 steps=  775 RMS= 0.67240E-03 Markov E=    -404.8724016     t=   156330.7
Qu      39898 E=     -386.5495264981 steps=  786 RMS= 0.98219E-03 Markov E=    -404.8724016     t=   156333.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39899  did not converge
Qu      39899 E=     -392.8750352535 steps=  981 RMS=  50.101     Markov E=    -404.8724016     t=   156336.9
Qu      39900 E=     -392.8171275098 steps=  805 RMS= 0.83312E-03 Markov E=    -404.8724016     t=   156339.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      39901 E=     -408.4887150584 steps=  466 RMS= 0.96753E-03 Markov E=    -404.8724016     t=   156341.0
Qu      39902 E=     -400.9590132823 steps=  719 RMS= 0.75836E-03 Markov E=    -408.4887151     t=   156343.6
WARNING - Quench   39903  did not converge
Qu      39903 E=  1020548.3292501270 steps=10000 RMS= 0.16283     Markov E=    -408.4887151     t=   156388.9
Qu      39904 E=     -394.7326221769 steps=  439 RMS= 0.97775E-03 Markov E=    -408.4887151     t=   156390.1
WARNING - Quench   39905  did not converge
Qu      39905 E=   968942.3911225137 steps=10000 RMS=  1.1602     Markov E=    -408.4887151     t=   156435.3
Qu      39906 E=     -387.4447502513 steps=  761 RMS= 0.83119E-03 Markov E=    -408.4887151     t=   156438.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39907  did not converge
Qu      39907 E=   418579.9596858679 steps= 6176 RMS= 0.12268E-01 Markov E=    -408.4887151     t=   156466.0
Qu      39908 E=     -397.3150021737 steps=  644 RMS= 0.91186E-03 Markov E=    -408.4887151     t=   156468.2
Qu      39909 E=     -400.9847106800 steps=  762 RMS= 0.87210E-03 Markov E=    -408.4887151     t=   156470.9
Qu      39910 E=     -408.4887002272 steps=  359 RMS= 0.95151E-03 Markov E=    -408.4887151     t=   156471.9
Qu      39911 E=     -389.8574207013 steps=  898 RMS= 0.78450E-03 Markov E=    -408.4887002     t=   156475.1
Qu      39912 E=     -374.5194908513 steps=  659 RMS= 0.61039E-03 Markov E=    -408.4887002     t=   156477.4
Qu      39913 E=     -400.1975415421 steps=  628 RMS= 0.81422E-03 Markov E=    -408.4887002     t=   156479.4
Qu      39914 E=     -408.4887014540 steps=  578 RMS= 0.95138E-03 Markov E=    -408.4887002     t=   156481.3
Qu      39915 E=     -397.3927331234 steps=  754 RMS= 0.70221E-03 Markov E=    -408.4887015     t=   156483.9
Qu      39916 E=     -393.7472742067 steps=  578 RMS= 0.89573E-03 Markov E=    -408.4887015     t=   156485.7
Qu      39917 E=     -400.1734074543 steps=  507 RMS= 0.99121E-03 Markov E=    -408.4887015     t=   156487.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39918  did not converge
Qu      39918 E=   942165.6637533156 steps= 9381 RMS= 0.31998E-01 Markov E=    -408.4887015     t=   156530.7
WARNING - Quench   39919  did not converge
Qu      39919 E=   919922.4039366099 steps=10000 RMS=  1.1573     Markov E=    -408.4887015     t=   156575.7
Qu      39920 E=     -408.4887044604 steps=  410 RMS= 0.73333E-03 Markov E=    -408.4887015     t=   156576.8
WARNING - Quench   39921  did not converge
Qu      39921 E=   912835.3896789677 steps=10000 RMS=  2.7026     Markov E=    -408.4887045     t=   156622.4
Qu      39922 E=     -404.8723908677 steps=  743 RMS= 0.89877E-03 Markov E=    -408.4887045     t=   156625.1
Qu      39923 E=     -405.6945437864 steps=  526 RMS= 0.94677E-03 Markov E=    -408.4887045     t=   156626.7
Qu      39924 E=     -396.9238838375 steps=  503 RMS= 0.82835E-03 Markov E=    -408.4887045     t=   156628.2
Qu      39925 E=     -408.5155007139 steps=  670 RMS= 0.91396E-03 Markov E=    -408.4887045     t=   156630.4
Qu      39926 E=     -398.8921128108 steps=  585 RMS= 0.71930E-03 Markov E=    -408.5155007     t=   156632.3
Qu      39927 E=     -400.1975533897 steps=  489 RMS= 0.92702E-03 Markov E=    -408.5155007     t=   156633.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39928  did not converge
Qu      39928 E=   557865.0917993974 steps= 6313 RMS= 0.70788E-02 Markov E=    -408.5155007     t=   156662.2
Qu      39929 E=     -396.1201878859 steps=  640 RMS= 0.89649E-03 Markov E=    -408.5155007     t=   156664.2
Qu      39930 E=     -404.1593533312 steps=  468 RMS= 0.79394E-03 Markov E=    -408.5155007     t=   156665.6
Qu      39931 E=     -401.7635643038 steps=  438 RMS= 0.96197E-03 Markov E=    -404.1593533     t=   156666.9
Qu      39932 E=     -408.4886572892 steps=  490 RMS= 0.95622E-03 Markov E=    -404.1593533     t=   156668.3
Qu      39933 E=     -389.5767923374 steps=  697 RMS= 0.89107E-03 Markov E=    -408.4886573     t=   156670.7
Qu      39934 E=     -398.8300609994 steps=  770 RMS= 0.85861E-03 Markov E=    -408.4886573     t=   156673.3
Qu      39935 E=     -404.7567686404 steps=  445 RMS= 0.81226E-03 Markov E=    -408.4886573     t=   156674.6
Qu      39936 E=     -404.8133023299 steps=  607 RMS= 0.96252E-03 Markov E=    -408.4886573     t=   156676.5
Qu      39937 E=     -395.2024548048 steps=  696 RMS= 0.87185E-03 Markov E=    -408.4886573     t=   156678.8
Qu      39938 E=     -387.1287983587 steps=  674 RMS= 0.81635E-03 Markov E=    -408.4886573     t=   156681.0
Qu      39939 E=     -408.4886848607 steps=  442 RMS= 0.95733E-03 Markov E=    -408.4886573     t=   156682.3
Qu      39940 E=   147601.7337344737 steps= 3883 RMS= 0.81169E-03 Markov E=    -408.4886849     t=   156699.2
Qu      39941 E=     -395.1027939031 steps=  593 RMS= 0.78494E-03 Markov E=    -408.4886849     t=   156701.1
Qu      39942 E=     -399.3928000693 steps=  587 RMS= 0.96129E-03 Markov E=    -408.4886849     t=   156703.0
WARNING - Quench   39943  did not converge
Qu      39943 E=  1454353.4397925110 steps=10000 RMS=  5.6343     Markov E=    -408.4886849     t=   156747.2
Qu      39944 E=     -408.4886824321 steps=  428 RMS= 0.89725E-03 Markov E=    -408.4886849     t=   156748.4
Qu      39945 E=     -401.7710472774 steps=  396 RMS= 0.93812E-03 Markov E=    -408.4886824     t=   156749.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39946  did not converge
Qu      39946 E=     -396.0424208463 steps=  992 RMS= 0.12715E-01 Markov E=    -408.4886824     t=   156753.1
Qu      39947 E=     -385.4918869655 steps=  985 RMS= 0.74305E-03 Markov E=    -408.4886824     t=   156756.6
Qu      39948 E=     -403.7375968688 steps=  333 RMS= 0.96122E-03 Markov E=    -408.4886824     t=   156757.5
Qu      39949 E=     -390.7516003666 steps=  975 RMS= 0.68031E-03 Markov E=    -408.4886824     t=   156761.0
Qu      39950 E=     -404.8724051956 steps=  422 RMS= 0.89330E-03 Markov E=    -408.4886824     t=   156762.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      39951 E=     3312.6179718368 steps=  559 RMS= 0.94670E-03 Markov E=    -404.8724052     t=   156763.9
Qu      39952 E=     -400.1733335548 steps=  443 RMS= 0.95551E-03 Markov E=    -404.8724052     t=   156765.2
Qu      39953 E=     -395.1944016633 steps=  580 RMS= 0.93702E-03 Markov E=    -404.8724052     t=   156767.0
Qu      39954 E=     -395.9769449214 steps=  408 RMS= 0.78846E-03 Markov E=    -404.8724052     t=   156768.1
Qu      39955 E=     -400.1975876695 steps=  496 RMS= 0.95060E-03 Markov E=    -404.8724052     t=   156769.6
Qu      39956 E=     -401.0935283331 steps=  711 RMS= 0.91426E-03 Markov E=    -404.8724052     t=   156772.0
Qu      39957 E=     -396.0608668178 steps=  374 RMS= 0.95263E-03 Markov E=    -404.8724052     t=   156773.0
Qu      39958 E=     2092.8269230510 steps=  729 RMS= 0.90963E-03 Markov E=    -404.8724052     t=   156775.5
Qu      39959 E=     -395.3166639256 steps=  744 RMS= 0.80413E-03 Markov E=    -404.8724052     t=   156778.0
Qu      39960 E=     -406.7037432962 steps=  429 RMS= 0.80767E-03 Markov E=    -404.8724052     t=   156779.2
WARNING - Quench   39961  did not converge
Qu      39961 E=  1689954.7727081030 steps=10000 RMS=  4.5312     Markov E=    -406.7037433     t=   156824.4
Qu      39962 E=     -401.7940464296 steps=  397 RMS= 0.99218E-03 Markov E=    -406.7037433     t=   156825.5
Qu      39963 E=     -406.7037211854 steps=  383 RMS= 0.83336E-03 Markov E=    -406.7037433     t=   156826.5
Qu      39964 E=     -396.8423824742 steps=  852 RMS= 0.96536E-03 Markov E=    -406.7037212     t=   156829.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39965  did not converge
Qu      39965 E=   561309.7924326031 steps= 7278 RMS= 0.71267E-02 Markov E=    -406.7037212     t=   156860.4
Qu      39966 E=     -402.0453875422 steps=  412 RMS= 0.91549E-03 Markov E=    -406.7037212     t=   156861.6
Qu      39967 E=     -406.7340207147 steps=  854 RMS= 0.99100E-03 Markov E=    -406.7037212     t=   156864.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39968  did not converge
Qu      39968 E=   557937.7690226618 steps= 9029 RMS= 0.65673E-02 Markov E=    -406.7340207     t=   156904.6
Qu      39969 E=     -401.7940211437 steps=  640 RMS= 0.73547E-03 Markov E=    -406.7340207     t=   156906.7
Qu      39970 E=     -399.6502230284 steps=  720 RMS= 0.78807E-03 Markov E=    -406.7340207     t=   156909.2
Qu      39971 E=     -394.5939158238 steps=  621 RMS= 0.85812E-03 Markov E=    -406.7340207     t=   156911.2
Qu      39972 E=     -406.7037344195 steps=  438 RMS= 0.96334E-03 Markov E=    -406.7340207     t=   156912.4
Qu      39973 E=     -380.8184878908 steps=  766 RMS= 0.83149E-03 Markov E=    -406.7037344     t=   156915.0
Qu      39974 E=     -402.0454335909 steps= 1027 RMS= 0.90980E-03 Markov E=    -406.7037344     t=   156918.8
Qu      39975 E=     -399.6497614801 steps=  516 RMS= 0.99612E-03 Markov E=    -406.7037344     t=   156920.4
Qu      39976 E=     -407.7435282444 steps=  747 RMS= 0.88520E-03 Markov E=    -406.7037344     t=   156923.0
Qu      39977 E=     -393.5570688335 steps=  753 RMS= 0.94180E-03 Markov E=    -407.7435282     t=   156925.6
Qu      39978 E=     -407.7435261836 steps=  369 RMS= 0.97969E-03 Markov E=    -407.7435282     t=   156926.5
Qu      39979 E=     -395.3774829811 steps=  859 RMS= 0.76960E-03 Markov E=    -407.7435262     t=   156929.6
Qu      39980 E=     -391.9574656581 steps= 1092 RMS= 0.94263E-03 Markov E=    -407.7435262     t=   156933.7
Qu      39981 E=     -385.3260893341 steps=  808 RMS= 0.96507E-03 Markov E=    -407.7435262     t=   156936.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   39982  did not converge
Qu      39982 E=   418579.8376688589 steps= 7968 RMS= 0.19360E-02 Markov E=    -407.7435262     t=   156972.3
Qu      39983 E=     -407.7435404611 steps=  424 RMS= 0.72299E-03 Markov E=    -407.7435262     t=   156973.5
Qu      39984 E=     -407.7435026901 steps=  465 RMS= 0.99121E-03 Markov E=    -407.7435405     t=   156974.8
Qu      39985 E=     -399.6713889913 steps=  722 RMS= 0.84802E-03 Markov E=    -407.7435027     t=   156977.3
Qu      39986 E=     -396.0051574882 steps=  759 RMS= 0.84503E-03 Markov E=    -407.7435027     t=   156979.9
Qu      39987 E=     -401.8164971181 steps=  500 RMS= 0.91280E-03 Markov E=    -407.7435027     t=   156981.4
Qu      39988 E=     -399.3630980420 steps=  574 RMS= 0.96247E-03 Markov E=    -407.7435027     t=   156983.2
Qu      39989 E=     -407.7435315516 steps=  430 RMS= 0.76561E-03 Markov E=    -407.7435027     t=   156984.5
Qu      39990 E=     -399.5612909957 steps=  787 RMS= 0.85249E-03 Markov E=    -407.7435316     t=   156987.3
Qu      39991 E=     -407.7435152447 steps=  558 RMS= 0.84190E-03 Markov E=    -407.7435316     t=   156989.0
Qu      39992 E=     -407.7434649439 steps=  630 RMS= 0.88802E-03 Markov E=    -407.7435152     t=   156991.1
Qu      39993 E=     -399.6497310175 steps=  664 RMS= 0.78367E-03 Markov E=    -407.7434649     t=   156993.4
Qu      39994 E=     -400.4698830453 steps=  684 RMS= 0.94170E-03 Markov E=    -407.7434649     t=   156995.8
Qu      39995 E=     -407.6997567504 steps=  711 RMS= 0.99090E-03 Markov E=    -407.7434649     t=   156998.2
Qu      39996 E=     -396.0323067977 steps=  682 RMS= 0.85807E-03 Markov E=    -407.6997568     t=   157000.4
Qu      39997 E=     -401.8164848665 steps=  491 RMS= 0.75317E-03 Markov E=    -407.6997568     t=   157001.9
Qu      39998 E=     -407.7433772124 steps=  688 RMS= 0.95576E-03 Markov E=    -407.6997568     t=   157004.2
Qu      39999 E=     -401.8165125612 steps=  471 RMS= 0.89589E-03 Markov E=    -407.7433772     t=   157005.6
WARNING - Quench   40000  did not converge
Qu      40000 E=   605376.3122164154 steps=10000 RMS=  1.0696     Markov E=    -407.7433772     t=   157051.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      40001 E=     -397.7946256030 steps=  522 RMS= 0.90843E-03 Markov E=    -407.7433772     t=   157052.8
Qu      40002 E=     -399.7223597329 steps=  779 RMS= 0.66831E-03 Markov E=    -407.7433772     t=   157055.5
Qu      40003 E=     -384.2702064157 steps=  742 RMS= 0.79320E-03 Markov E=    -407.7433772     t=   157058.1
Qu      40004 E=     -393.5587944700 steps=  711 RMS= 0.80820E-03 Markov E=    -407.7433772     t=   157060.4
Qu      40005 E=     -401.7940491537 steps=  393 RMS= 0.97333E-03 Markov E=    -407.7433772     t=   157061.5
Qu      40006 E=     -407.7537975088 steps=  439 RMS= 0.83265E-03 Markov E=    -407.7433772     t=   157062.7
Qu      40007 E=     -401.7940565986 steps=  436 RMS= 0.92480E-03 Markov E=    -407.7537975     t=   157064.0
Qu      40008 E=     -397.7944947643 steps=  623 RMS= 0.95472E-03 Markov E=    -407.7537975     t=   157066.0
Qu      40009 E=     -407.7435486162 steps=  510 RMS= 0.92793E-03 Markov E=    -407.7537975     t=   157067.5
Qu      40010 E=     -396.8802263599 steps=  533 RMS= 0.86983E-03 Markov E=    -407.7435486     t=   157069.1
Qu      40011 E=     -397.7946405234 steps= 1313 RMS= 0.84022E-03 Markov E=    -407.7435486     t=   157074.1
Qu      40012 E=     -399.3631474620 steps=  385 RMS= 0.96684E-03 Markov E=    -407.7435486     t=   157075.1
Qu      40013 E=     -396.0055002157 steps=  581 RMS= 0.74230E-03 Markov E=    -407.7435486     t=   157076.9
Qu      40014 E=     -407.7435243249 steps=  414 RMS= 0.96329E-03 Markov E=    -407.7435486     t=   157078.1
Qu      40015 E=     -397.7664166788 steps=  711 RMS= 0.87581E-03 Markov E=    -407.7435243     t=   157080.5
Qu      40016 E=     -407.7435451942 steps=  522 RMS= 0.99359E-03 Markov E=    -407.7435243     t=   157082.1
Qu      40017 E=     -401.8164747758 steps=  448 RMS= 0.85048E-03 Markov E=    -407.7435452     t=   157083.4
Qu      40018 E=     -397.7945794200 steps=  681 RMS= 0.95685E-03 Markov E=    -407.7435452     t=   157085.6
Qu      40019 E=     -403.1705612241 steps=  621 RMS= 0.95479E-03 Markov E=    -407.7435452     t=   157087.7
Qu      40020 E=     -407.3229288549 steps=  408 RMS= 0.95892E-03 Markov E=    -407.7435452     t=   157088.8
Qu      40021 E=     -401.4976946363 steps=  628 RMS= 0.70566E-03 Markov E=    -407.3229289     t=   157090.9
Qu      40022 E=     -394.9186062759 steps=  592 RMS= 0.90554E-03 Markov E=    -407.3229289     t=   157092.8
Qu      40023 E=     -392.0108262115 steps=  683 RMS= 0.86351E-03 Markov E=    -407.3229289     t=   157095.1
Qu      40024 E=     -397.6306298680 steps=  670 RMS= 0.69073E-03 Markov E=    -407.3229289     t=   157097.3
Qu      40025 E=     -407.3229324319 steps=  432 RMS= 0.77282E-03 Markov E=    -407.3229289     t=   157098.5
Qu      40026 E=     -407.3229082445 steps=  421 RMS= 0.98370E-03 Markov E=    -407.3229324     t=   157099.7
Qu      40027 E=     -397.6307201405 steps=  685 RMS= 0.98926E-03 Markov E=    -407.3229082     t=   157102.0
Qu      40028 E=     -399.0096736204 steps=  578 RMS= 0.91705E-03 Markov E=    -407.3229082     t=   157103.8
Qu      40029 E=     -383.1714659877 steps=  777 RMS= 0.80055E-03 Markov E=    -407.3229082     t=   157106.4
Qu      40030 E=     -391.5287190249 steps= 1157 RMS= 0.98228E-03 Markov E=    -407.3229082     t=   157110.8
Qu      40031 E=     -406.2774237495 steps=  661 RMS= 0.87967E-03 Markov E=    -407.3229082     t=   157113.0
Qu      40032 E=     -407.3229423489 steps=  394 RMS= 0.84458E-03 Markov E=    -406.2774237     t=   157114.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40033  did not converge
Qu      40033 E=   389048.8618670849 steps= 8621 RMS= 0.19292E-02 Markov E=    -407.3229423     t=   157153.5
Qu      40034 E=     -401.7431119632 steps=  967 RMS= 0.61514E-03 Markov E=    -407.3229423     t=   157157.0
Qu      40035 E=     -407.3229403751 steps=  388 RMS= 0.84384E-03 Markov E=    -407.3229423     t=   157158.1
Qu      40036 E=     -401.4976696957 steps=  640 RMS= 0.97711E-03 Markov E=    -407.3229404     t=   157160.2
Qu      40037 E=     -399.0119316022 steps=  528 RMS= 0.83638E-03 Markov E=    -407.3229404     t=   157161.8
Qu      40038 E=     -396.9494466140 steps=  671 RMS= 0.91278E-03 Markov E=    -407.3229404     t=   157163.9
Qu      40039 E=     -407.3228869473 steps=  541 RMS= 0.75902E-03 Markov E=    -407.3229404     t=   157165.6
Qu      40040 E=     -395.3686050390 steps=  669 RMS= 0.95335E-03 Markov E=    -407.3228869     t=   157167.9
Qu      40041 E=     -389.1061021174 steps=  860 RMS= 0.76793E-03 Markov E=    -407.3228869     t=   157171.0
Qu      40042 E=     -395.8679360014 steps=  947 RMS= 0.73589E-03 Markov E=    -407.3228869     t=   157174.4
Qu      40043 E=     -407.3229264892 steps=  417 RMS= 0.99930E-03 Markov E=    -407.3228869     t=   157175.6
Qu      40044 E=     -397.6307039045 steps=  683 RMS= 0.86338E-03 Markov E=    -407.3229265     t=   157177.8
Qu      40045 E=     -407.3229417012 steps=  372 RMS= 0.90829E-03 Markov E=    -407.3229265     t=   157178.8
Qu      40046 E=     2112.9473228475 steps=  753 RMS= 0.81189E-03 Markov E=    -407.3229417     t=   157181.3
Qu      40047 E=     -394.1857425614 steps=  696 RMS= 0.94706E-03 Markov E=    -407.3229417     t=   157183.6
Qu      40048 E=     -407.3229111382 steps=  882 RMS= 0.80194E-03 Markov E=    -407.3229417     t=   157186.8
Qu      40049 E=     -402.1658969920 steps=  417 RMS= 0.96902E-03 Markov E=    -407.3229111     t=   157188.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40050  did not converge
Qu      40050 E=   564371.0563685043 steps= 7178 RMS= 0.76974E-02 Markov E=    -407.3229111     t=   157220.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      40051 E=     -388.2193096339 steps=  748 RMS= 0.71564E-03 Markov E=    -407.3229111     t=   157222.7
Qu      40052 E=     -401.4977056171 steps=  443 RMS= 0.99108E-03 Markov E=    -407.3229111     t=   157224.0
Qu      40053 E=     -380.6284565494 steps=  771 RMS= 0.62604E-03 Markov E=    -407.3229111     t=   157226.6
Qu      40054 E=     -399.4323748299 steps=  514 RMS= 0.98090E-03 Markov E=    -407.3229111     t=   157228.2
Qu      40055 E=     -399.0096520783 steps=  445 RMS= 0.92310E-03 Markov E=    -407.3229111     t=   157229.4
Qu      40056 E=     -395.8681818958 steps=  608 RMS= 0.89996E-03 Markov E=    -407.3229111     t=   157231.4
Qu      40057 E=     -402.5245197570 steps=  405 RMS= 0.97240E-03 Markov E=    -407.3229111     t=   157232.5
Qu      40058 E=     -407.3229323065 steps=  419 RMS= 0.94386E-03 Markov E=    -407.3229111     t=   157233.7
Qu      40059 E=     -399.0096162942 steps=  511 RMS= 0.92711E-03 Markov E=    -407.3229323     t=   157235.2
Qu      40060 E=     3314.6463846920 steps=  799 RMS= 0.84950E-03 Markov E=    -407.3229323     t=   157238.0
Qu      40061 E=     -401.4976700721 steps=  354 RMS= 0.95175E-03 Markov E=    -407.3229323     t=   157239.0
Qu      40062 E=     -391.9000010560 steps=  790 RMS= 0.64530E-03 Markov E=    -407.3229323     t=   157241.7
Qu      40063 E=     -397.6306656780 steps=  658 RMS= 0.84811E-03 Markov E=    -407.3229323     t=   157243.9
Qu      40064 E=     -398.5698044001 steps=  525 RMS= 0.99112E-03 Markov E=    -407.3229323     t=   157245.5
Qu      40065 E=     -407.3229470853 steps=  453 RMS= 0.82538E-03 Markov E=    -407.3229323     t=   157246.8
Qu      40066 E=     -401.9710374339 steps=  673 RMS= 0.90448E-03 Markov E=    -407.3229471     t=   157249.1
Qu      40067 E=     -407.3229287902 steps=  338 RMS= 0.95477E-03 Markov E=    -407.3229471     t=   157250.0
Qu      40068 E=     -400.2041554884 steps=  504 RMS= 0.87230E-03 Markov E=    -407.3229288     t=   157251.6
Qu      40069 E=     -394.4072352027 steps=  746 RMS= 0.71224E-03 Markov E=    -407.3229288     t=   157254.1
Qu      40070 E=     -393.0308960924 steps=  437 RMS= 0.59659E-03 Markov E=    -407.3229288     t=   157255.4
Qu      40071 E=     -397.6307795672 steps=  632 RMS= 0.80932E-03 Markov E=    -407.3229288     t=   157257.4
Qu      40072 E=     -401.0379463963 steps=  673 RMS= 0.96447E-03 Markov E=    -407.3229288     t=   157259.7
Qu      40073 E=     -401.4976984751 steps=  585 RMS= 0.75311E-03 Markov E=    -407.3229288     t=   157261.5
Qu      40074 E=     -401.9710325540 steps=  389 RMS= 0.92428E-03 Markov E=    -407.3229288     t=   157262.6
Qu      40075 E=     3262.2503515984 steps=  859 RMS= 0.81458E-03 Markov E=    -407.3229288     t=   157265.7
Qu      40076 E=     -391.6016291308 steps=  720 RMS= 0.72639E-03 Markov E=    -407.3229288     t=   157268.1
Qu      40077 E=     -407.3229216311 steps=  320 RMS= 0.95872E-03 Markov E=    -407.3229288     t=   157268.9
Qu      40078 E=     -407.3229428267 steps=  634 RMS= 0.89424E-03 Markov E=    -407.3229216     t=   157271.0
Qu      40079 E=     -399.0024573030 steps=  631 RMS= 0.97882E-03 Markov E=    -407.3229428     t=   157273.0
Qu      40080 E=     -407.3229268410 steps=  506 RMS= 0.99833E-03 Markov E=    -407.3229428     t=   157274.6
Qu      40081 E=     2107.4564014439 steps=  769 RMS= 0.85312E-03 Markov E=    -407.3229268     t=   157277.2
Qu      40082 E=     -396.5408824448 steps=  380 RMS= 0.86977E-03 Markov E=    -407.3229268     t=   157278.2
Qu      40083 E=     -389.3036929224 steps=  637 RMS= 0.97322E-03 Markov E=    -407.3229268     t=   157280.2
Qu      40084 E=     -401.4976980871 steps=  433 RMS= 0.97709E-03 Markov E=    -407.3229268     t=   157281.4
Qu      40085 E=     -391.5287670318 steps=  799 RMS= 0.71762E-03 Markov E=    -407.3229268     t=   157284.2
Qu      40086 E=     -401.4977149727 steps=  410 RMS= 0.88761E-03 Markov E=    -407.3229268     t=   157285.3
Qu      40087 E=     -401.4976991300 steps=  560 RMS= 0.86450E-03 Markov E=    -407.3229268     t=   157287.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40088  did not converge
Qu      40088 E=     -407.5563033321 steps=  986 RMS= 0.46057E-01 Markov E=    -407.3229268     t=   157290.7
Qu      40089 E=     -407.3229360929 steps=  855 RMS= 0.96247E-03 Markov E=    -407.5563033     t=   157293.8
Qu      40090 E=     -384.1273354533 steps=  886 RMS= 0.89606E-03 Markov E=    -407.3229361     t=   157296.9
Qu      40091 E=     -407.3229466631 steps=  584 RMS= 0.66276E-03 Markov E=    -407.3229361     t=   157298.8
Qu      40092 E=     -407.3229183511 steps=  390 RMS= 0.90126E-03 Markov E=    -407.3229467     t=   157299.8
Qu      40093 E=     -396.7306950769 steps=  608 RMS= 0.99021E-03 Markov E=    -407.3229184     t=   157301.8
Qu      40094 E=     -401.7285545231 steps=  468 RMS= 0.98468E-03 Markov E=    -407.3229184     t=   157303.1
Qu      40095 E=     -401.4783673075 steps=  683 RMS= 0.95508E-03 Markov E=    -407.3229184     t=   157305.4
Qu      40096 E=     -389.2022986178 steps=  705 RMS= 0.94606E-03 Markov E=    -407.3229184     t=   157307.8
Qu      40097 E=     -407.3229379881 steps=  396 RMS= 0.94714E-03 Markov E=    -407.3229184     t=   157308.9
Qu      40098 E=     -407.3229353129 steps=  405 RMS= 0.91699E-03 Markov E=    -407.3229380     t=   157310.0
Qu      40099 E=     -398.0985329264 steps=  625 RMS= 0.95716E-03 Markov E=    -407.3229353     t=   157312.0
Qu      40100 E=     2960.0308649905 steps=  498 RMS= 0.88016E-03 Markov E=    -407.3229353     t=   157313.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      40101 E=     -384.8879216751 steps=  754 RMS= 0.93581E-03 Markov E=    -407.3229353     t=   157316.1
Qu      40102 E=     -407.3229360439 steps=  572 RMS= 0.97805E-03 Markov E=    -407.3229353     t=   157317.9
Qu      40103 E=     -399.9204738659 steps=  494 RMS= 0.93574E-03 Markov E=    -407.3229360     t=   157319.4
Qu      40104 E=     -397.5275981360 steps=  542 RMS= 0.97022E-03 Markov E=    -407.3229360     t=   157321.0
Qu      40105 E=     -407.3229402517 steps=  538 RMS= 0.99994E-03 Markov E=    -407.3229360     t=   157322.7
Qu      40106 E=     -399.0096867895 steps=  478 RMS= 0.83720E-03 Markov E=    -407.3229403     t=   157324.1
Qu      40107 E=     -391.0739583253 steps=  719 RMS= 0.55606E-03 Markov E=    -407.3229403     t=   157326.5
Qu      40108 E=     -393.4878008882 steps=  748 RMS= 0.87880E-03 Markov E=    -407.3229403     t=   157329.0
Qu      40109 E=     -401.7285271212 steps=  374 RMS= 0.93576E-03 Markov E=    -407.3229403     t=   157330.0
Qu      40110 E=     -407.5654506819 steps=  888 RMS= 0.84181E-03 Markov E=    -407.3229403     t=   157333.1
Qu      40111 E=     -395.8682026324 steps=  645 RMS= 0.78083E-03 Markov E=    -407.5654507     t=   157335.2
Qu      40112 E=     -390.6334454378 steps=  765 RMS= 0.80780E-03 Markov E=    -407.5654507     t=   157337.8
Qu      40113 E=     -394.6776250245 steps=  630 RMS= 0.71780E-03 Markov E=    -407.5654507     t=   157339.8
Qu      40114 E=     -379.0855458348 steps= 1192 RMS= 0.90774E-03 Markov E=    -407.5654507     t=   157344.2
Qu      40115 E=     -393.4736957265 steps=  832 RMS= 0.56706E-03 Markov E=    -407.5654507     t=   157347.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40116  did not converge
Qu      40116 E=   418589.3279788415 steps= 7003 RMS= 0.11794E-02 Markov E=    -407.5654507     t=   157377.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40117  did not converge
Qu      40117 E=   418580.0070537193 steps= 7199 RMS= 0.33490E-02 Markov E=    -407.5654507     t=   157409.7
Qu      40118 E=     2089.9522955874 steps=  763 RMS= 0.98535E-03 Markov E=    -407.5654507     t=   157412.4
Qu      40119 E=     -407.3229262403 steps=  341 RMS= 0.96952E-03 Markov E=    -407.5654507     t=   157413.3
Qu      40120 E=     -392.4172348261 steps=  725 RMS= 0.69165E-03 Markov E=    -407.3229262     t=   157415.8
Qu      40121 E=     -407.3229143826 steps=  379 RMS= 0.84440E-03 Markov E=    -407.3229262     t=   157416.8
Qu      40122 E=     -397.4262462700 steps=  574 RMS= 0.94527E-03 Markov E=    -407.3229144     t=   157418.6
Qu      40123 E=     -407.3273527810 steps=  689 RMS= 0.80665E-03 Markov E=    -407.3229144     t=   157420.9
Qu      40124 E=     -399.3752073915 steps=  459 RMS= 0.95721E-03 Markov E=    -407.3273528     t=   157422.2
Qu      40125 E=     -399.9204759467 steps=  443 RMS= 0.77983E-03 Markov E=    -407.3273528     t=   157423.5
Qu      40126 E=     -407.3229397198 steps=  385 RMS= 0.95161E-03 Markov E=    -407.3273528     t=   157424.5
Qu      40127 E=     -395.8800838465 steps=  583 RMS= 0.98436E-03 Markov E=    -407.3229397     t=   157426.4
Qu      40128 E=     -395.8682021364 steps=  661 RMS= 0.89512E-03 Markov E=    -407.3229397     t=   157428.6
Qu      40129 E=     -401.5525651823 steps=  484 RMS= 0.77816E-03 Markov E=    -407.3229397     t=   157430.0
Qu      40130 E=     -386.9693855097 steps=  751 RMS= 0.90993E-03 Markov E=    -407.3229397     t=   157432.5
Qu      40131 E=     -395.8682227616 steps=  817 RMS= 0.96516E-03 Markov E=    -407.3229397     t=   157435.4
Qu      40132 E=     -399.0096730403 steps=  502 RMS= 0.90669E-03 Markov E=    -407.3229397     t=   157436.9
Qu      40133 E=     -393.5147804150 steps=  707 RMS= 0.79586E-03 Markov E=    -407.3229397     t=   157439.3
Qu      40134 E=     -401.0379083991 steps=  372 RMS= 0.81592E-03 Markov E=    -407.3229397     t=   157440.3
Qu      40135 E=     -395.9646796741 steps=  750 RMS= 0.95584E-03 Markov E=    -407.3229397     t=   157442.7
Qu      40136 E=     -407.3229324933 steps=  327 RMS= 0.92802E-03 Markov E=    -407.3229397     t=   157443.6
Qu      40137 E=     -387.2960711224 steps=  443 RMS= 0.84388E-03 Markov E=    -407.3229325     t=   157444.8
Qu      40138 E=     -399.0096589178 steps=  390 RMS= 0.94420E-03 Markov E=    -407.3229325     t=   157445.9
Qu      40139 E=     -407.3229371297 steps=  392 RMS= 0.99353E-03 Markov E=    -407.3229325     t=   157446.9
Qu      40140 E=     -387.8830923640 steps=  534 RMS= 0.97178E-03 Markov E=    -407.3229371     t=   157448.6
Qu      40141 E=     -393.9732939023 steps=  934 RMS= 0.97039E-03 Markov E=    -407.3229371     t=   157452.0
Qu      40142 E=     -407.3229140684 steps=  383 RMS= 0.94943E-03 Markov E=    -407.3229371     t=   157453.1
Qu      40143 E=     -389.5195431006 steps=  745 RMS= 0.90377E-03 Markov E=    -407.3229141     t=   157455.7
Qu      40144 E=     -392.4815750825 steps=  756 RMS= 0.91566E-03 Markov E=    -407.3229141     t=   157458.3
Qu      40145 E=     -401.0379598611 steps=  434 RMS= 0.58250E-03 Markov E=    -407.3229141     t=   157459.5
Qu      40146 E=     -401.0379041201 steps=  389 RMS= 0.85821E-03 Markov E=    -401.0379599     t=   157460.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40147  did not converge
Qu      40147 E=   418584.1376512695 steps= 7059 RMS= 0.26389E-02 Markov E=    -401.0379041     t=   157491.5
Qu      40148 E=     -396.7309667363 steps=  576 RMS= 0.99442E-03 Markov E=    -401.0379041     t=   157493.3
Qu      40149 E=     -399.4323514365 steps=  472 RMS= 0.88435E-03 Markov E=    -401.0379041     t=   157494.6
Qu      40150 E=     -399.4323841096 steps=  525 RMS= 0.93064E-03 Markov E=    -399.4323514     t=   157496.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      40151 E=     -396.3412439945 steps=  700 RMS= 0.89217E-03 Markov E=    -399.4323841     t=   157498.6
Qu      40152 E=     -399.4323707240 steps=  422 RMS= 0.87324E-03 Markov E=    -399.4323841     t=   157499.7
Qu      40153 E=     3280.8962244238 steps=  696 RMS= 0.99732E-03 Markov E=    -399.4323707     t=   157502.0
Qu      40154 E=     -401.0380940598 steps=  426 RMS= 0.98171E-03 Markov E=    -399.4323707     t=   157503.2
Qu      40155 E=     -395.8682299608 steps=  612 RMS= 0.95611E-03 Markov E=    -401.0380941     t=   157505.2
Qu      40156 E=     -399.3752257029 steps=  448 RMS= 0.96127E-03 Markov E=    -401.0380941     t=   157506.4
Qu      40157 E=     -401.0379178413 steps=  337 RMS= 0.89920E-03 Markov E=    -401.0380941     t=   157507.3
Qu      40158 E=     -389.0185159748 steps=  532 RMS= 0.91959E-03 Markov E=    -401.0379178     t=   157508.9
Qu      40159 E=     -393.4235730567 steps=  664 RMS= 0.87308E-03 Markov E=    -401.0379178     t=   157511.1
Qu      40160 E=     -407.3229322521 steps=  554 RMS= 0.92488E-03 Markov E=    -401.0379178     t=   157512.8
Qu      40161 E=     2097.4492511804 steps=  808 RMS= 0.97772E-03 Markov E=    -407.3229323     t=   157515.6
Qu      40162 E=     -407.3228961838 steps=  306 RMS= 0.94641E-03 Markov E=    -407.3229323     t=   157516.4
Qu      40163 E=     -399.1512305690 steps=  612 RMS= 0.99954E-03 Markov E=    -407.3228962     t=   157518.4
Qu      40164 E=     -402.1256514243 steps=  888 RMS= 0.99540E-03 Markov E=    -407.3228962     t=   157521.6
Qu      40165 E=     -401.4977151903 steps=  506 RMS= 0.89099E-03 Markov E=    -407.3228962     t=   157523.1
Qu      40166 E=     -407.3228962551 steps=  319 RMS= 0.93825E-03 Markov E=    -407.3228962     t=   157523.9
Qu      40167 E=     -407.3257474886 steps=  841 RMS= 0.93299E-03 Markov E=    -407.3228963     t=   157526.9
Qu      40168 E=     -407.3229224617 steps=  529 RMS= 0.89724E-03 Markov E=    -407.3257475     t=   157528.6
Qu      40169 E=     -407.3229344795 steps=  362 RMS= 0.97203E-03 Markov E=    -407.3229225     t=   157529.5
Qu      40170 E=     -399.3402958366 steps=  471 RMS= 0.93518E-03 Markov E=    -407.3229345     t=   157530.9
Qu      40171 E=     -407.3229027342 steps=  320 RMS= 0.98501E-03 Markov E=    -407.3229345     t=   157531.7
Qu      40172 E=     -407.3229272266 steps=  420 RMS= 0.79824E-03 Markov E=    -407.3229027     t=   157532.9
Qu      40173 E=     -396.1673154317 steps=  533 RMS= 0.85356E-03 Markov E=    -407.3229272     t=   157534.5
Qu      40174 E=     -399.0096652776 steps=  459 RMS= 0.89755E-03 Markov E=    -407.3229272     t=   157535.8
Qu      40175 E=     -399.3402782768 steps=  426 RMS= 0.80671E-03 Markov E=    -407.3229272     t=   157537.0
Qu      40176 E=     -393.9907035585 steps=  388 RMS= 0.89139E-03 Markov E=    -407.3229272     t=   157538.1
Qu      40177 E=     -407.3229108021 steps=  349 RMS= 0.91641E-03 Markov E=    -407.3229272     t=   157539.0
Qu      40178 E=     -390.7194361099 steps=  530 RMS= 0.99684E-03 Markov E=    -407.3229108     t=   157540.6
Qu      40179 E=     -404.4843404385 steps=  405 RMS= 0.90238E-03 Markov E=    -407.3229108     t=   157541.7
Qu      40180 E=     -407.3229355696 steps=  333 RMS= 0.87241E-03 Markov E=    -407.3229108     t=   157542.6
Qu      40181 E=     -407.3229495344 steps=  413 RMS= 0.91326E-03 Markov E=    -407.3229356     t=   157543.7
Qu      40182 E=     -389.4561070254 steps=  489 RMS= 0.99067E-03 Markov E=    -407.3229495     t=   157545.1
Qu      40183 E=     -395.8681862850 steps=  710 RMS= 0.95044E-03 Markov E=    -407.3229495     t=   157547.5
Qu      40184 E=     -397.4021678074 steps=  470 RMS= 0.97970E-03 Markov E=    -407.3229495     t=   157548.9
Qu      40185 E=     -399.3752186412 steps=  525 RMS= 0.98738E-03 Markov E=    -407.3229495     t=   157550.5
Qu      40186 E=     -401.4783548847 steps=  340 RMS= 0.70925E-03 Markov E=    -407.3229495     t=   157551.4
Qu      40187 E=     -392.4172051405 steps=  576 RMS= 0.84322E-03 Markov E=    -407.3229495     t=   157553.2
Qu      40188 E=     -393.3523012592 steps=  678 RMS= 0.87001E-03 Markov E=    -407.3229495     t=   157555.5
Qu      40189 E=     -407.3229503356 steps=  728 RMS= 0.98347E-03 Markov E=    -407.3229495     t=   157558.0
Qu      40190 E=     -407.3229465282 steps=  376 RMS= 0.94536E-03 Markov E=    -407.3229503     t=   157559.0
Qu      40191 E=     -399.0096536163 steps=  390 RMS= 0.77925E-03 Markov E=    -407.3229465     t=   157560.0
Qu      40192 E=     -394.0771497532 steps=  704 RMS= 0.80459E-03 Markov E=    -407.3229465     t=   157562.4
Qu      40193 E=     -389.5579569043 steps=  676 RMS= 0.80660E-03 Markov E=    -407.3229465     t=   157564.6
Qu      40194 E=     -407.6421194593 steps=  761 RMS= 0.97593E-03 Markov E=    -407.3229465     t=   157567.2
Qu      40195 E=     -401.4977067714 steps=  427 RMS= 0.72066E-03 Markov E=    -407.6421195     t=   157568.4
Qu      40196 E=     -401.4976795834 steps=  354 RMS= 0.82646E-03 Markov E=    -407.6421195     t=   157569.4
Qu      40197 E=     -401.4976993598 steps=  377 RMS= 0.90710E-03 Markov E=    -407.6421195     t=   157570.4
Qu      40198 E=     -407.3229523341 steps=  676 RMS= 0.88767E-03 Markov E=    -407.6421195     t=   157572.7
Qu      40199 E=     -407.3229369680 steps=  377 RMS= 0.84205E-03 Markov E=    -407.3229523     t=   157573.7
Qu      40200 E=     -401.0379719706 steps=  491 RMS= 0.97565E-03 Markov E=    -407.3229370     t=   157575.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      40201 E=     -401.7431125492 steps=  646 RMS= 0.93671E-03 Markov E=    -407.3229370     t=   157577.3
Qu      40202 E=     -407.3229472898 steps=  647 RMS= 0.94422E-03 Markov E=    -407.3229370     t=   157579.4
Qu      40203 E=     -401.4976930613 steps=  374 RMS= 0.77795E-03 Markov E=    -407.3229473     t=   157580.4
Qu      40204 E=     -397.6307626626 steps=  695 RMS= 0.97801E-03 Markov E=    -407.3229473     t=   157582.7
Qu      40205 E=     -407.3229497024 steps=  457 RMS= 0.78806E-03 Markov E=    -407.3229473     t=   157584.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40206  did not converge
Qu      40206 E=   564368.5774933419 steps= 5188 RMS= 0.80179E-02 Markov E=    -407.3229497     t=   157607.4
Qu      40207 E=     3270.8590259261 steps=  746 RMS= 0.95341E-03 Markov E=    -407.3229497     t=   157610.0
Qu      40208 E=     -401.0379138691 steps=  474 RMS= 0.91883E-03 Markov E=    -407.3229497     t=   157611.4
Qu      40209 E=     -399.3751575277 steps=  391 RMS= 0.82224E-03 Markov E=    -407.3229497     t=   157612.4
Qu      40210 E=     -399.3752078108 steps=  363 RMS= 0.91267E-03 Markov E=    -399.3751575     t=   157613.4
Qu      40211 E=     -407.3229398315 steps=  439 RMS= 0.81259E-03 Markov E=    -399.3752078     t=   157614.6
Qu      40212 E=     -399.4323120543 steps=  716 RMS= 0.96124E-03 Markov E=    -407.3229398     t=   157617.1
Qu      40213 E=     -400.4740685940 steps=  459 RMS= 0.82756E-03 Markov E=    -407.3229398     t=   157618.4
Qu      40214 E=     -401.0379599220 steps=  382 RMS= 0.89998E-03 Markov E=    -407.3229398     t=   157619.4
Qu      40215 E=     -407.3229111860 steps=  335 RMS= 0.92000E-03 Markov E=    -407.3229398     t=   157620.3
Qu      40216 E=     -407.3229448076 steps=  651 RMS= 0.81465E-03 Markov E=    -407.3229112     t=   157622.4
Qu      40217 E=     -401.4976957459 steps=  389 RMS= 0.71019E-03 Markov E=    -407.3229448     t=   157623.5
Qu      40218 E=     -394.9993165901 steps= 1115 RMS= 0.97611E-03 Markov E=    -407.3229448     t=   157627.7
Qu      40219 E=     -401.4977075375 steps=  516 RMS= 0.80829E-03 Markov E=    -407.3229448     t=   157629.2
Qu      40220 E=     -407.3229477558 steps=  361 RMS= 0.72344E-03 Markov E=    -407.3229448     t=   157630.2
Qu      40221 E=     -393.3620872122 steps=  740 RMS= 0.92088E-03 Markov E=    -407.3229478     t=   157632.7
Qu      40222 E=     -400.4121834653 steps=  782 RMS= 0.93438E-03 Markov E=    -407.3229478     t=   157635.4
Qu      40223 E=     -407.3229410407 steps=  402 RMS= 0.95370E-03 Markov E=    -407.3229478     t=   157636.5
Qu      40224 E=     -401.7430890092 steps=  844 RMS= 0.83437E-03 Markov E=    -407.3229410     t=   157639.5
Qu      40225 E=     -390.8704897922 steps=  526 RMS= 0.86242E-03 Markov E=    -407.3229410     t=   157641.2
Qu      40226 E=     -401.7285676823 steps=  438 RMS= 0.95003E-03 Markov E=    -407.3229410     t=   157642.4
Qu      40227 E=     -397.6227461207 steps=  783 RMS= 0.93351E-03 Markov E=    -407.3229410     t=   157645.0
Qu      40228 E=     -399.3402957877 steps=  476 RMS= 0.69280E-03 Markov E=    -407.3229410     t=   157646.4
Qu      40229 E=     -399.8077320435 steps=  904 RMS= 0.64195E-03 Markov E=    -407.3229410     t=   157649.6
Qu      40230 E=     -401.0379460400 steps=  412 RMS= 0.88700E-03 Markov E=    -407.3229410     t=   157650.7
Qu      40231 E=     -401.0379506582 steps=  373 RMS= 0.89227E-03 Markov E=    -407.3229410     t=   157651.7
Qu      40232 E=     -397.6307839879 steps=  703 RMS= 0.87098E-03 Markov E=    -407.3229410     t=   157654.1
Qu      40233 E=     -401.4976905568 steps=  494 RMS= 0.98804E-03 Markov E=    -407.3229410     t=   157655.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40234  did not converge
Qu      40234 E=     -399.1491653121 steps=  985 RMS=  1034.1     Markov E=    -407.3229410     t=   157659.0
Qu      40235 E=     -407.3229366891 steps=  368 RMS= 0.95376E-03 Markov E=    -407.3229410     t=   157660.0
Qu      40236 E=     -407.3229225137 steps=  332 RMS= 0.94115E-03 Markov E=    -407.3229367     t=   157660.9
Qu      40237 E=     -407.3229192430 steps=  300 RMS= 0.88866E-03 Markov E=    -407.3229225     t=   157661.6
Qu      40238 E=     -407.3229227123 steps=  828 RMS= 0.82715E-03 Markov E=    -407.3229192     t=   157664.5
Qu      40239 E=     -401.4976930698 steps=  403 RMS= 0.81515E-03 Markov E=    -407.3229227     t=   157665.6
Qu      40240 E=     -395.8682456804 steps=  678 RMS= 0.91954E-03 Markov E=    -407.3229227     t=   157667.9
Qu      40241 E=     -397.6307072804 steps=  624 RMS= 0.82682E-03 Markov E=    -407.3229227     t=   157669.9
Qu      40242 E=     -401.0379576169 steps=  357 RMS= 0.82929E-03 Markov E=    -407.3229227     t=   157670.8
Qu      40243 E=     -407.3229291703 steps=  380 RMS= 0.98511E-03 Markov E=    -407.3229227     t=   157671.8
Qu      40244 E=     -397.6723334566 steps=  501 RMS= 0.95728E-03 Markov E=    -407.3229292     t=   157673.3
Qu      40245 E=     -401.4977011895 steps=  583 RMS= 0.85519E-03 Markov E=    -407.3229292     t=   157675.2
Qu      40246 E=     -407.3229461176 steps=  342 RMS= 0.89918E-03 Markov E=    -407.3229292     t=   157676.1
Qu      40247 E=     -404.9571345808 steps=  666 RMS= 0.78081E-03 Markov E=    -407.3229461     t=   157678.3
Qu      40248 E=     -399.0095245506 steps=  394 RMS= 0.99531E-03 Markov E=    -407.3229461     t=   157679.4
Qu      40249 E=     -393.8783068898 steps=  853 RMS= 0.61589E-03 Markov E=    -407.3229461     t=   157682.4
Qu      40250 E=     -407.3229177330 steps=  809 RMS= 0.88526E-03 Markov E=    -407.3229461     t=   157685.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      40251 E=     -407.3229277739 steps=  360 RMS= 0.79318E-03 Markov E=    -407.3229177     t=   157686.2
Qu      40252 E=     -390.7858141367 steps=  504 RMS= 0.90650E-03 Markov E=    -407.3229278     t=   157687.7
Qu      40253 E=     -387.9960280975 steps=  831 RMS= 0.71236E-03 Markov E=    -407.3229278     t=   157690.6
Qu      40254 E=     -408.1859154592 steps=  708 RMS= 0.75065E-03 Markov E=    -407.3229278     t=   157693.0
Qu      40255 E=     -404.5421793963 steps=  627 RMS= 0.76688E-03 Markov E=    -408.1859155     t=   157695.1
Qu      40256 E=     -395.8613030704 steps=  558 RMS= 0.58971E-03 Markov E=    -408.1859155     t=   157696.8
Qu      40257 E=     -398.8005387907 steps=  605 RMS= 0.66480E-03 Markov E=    -408.1859155     t=   157698.8
Qu      40258 E=     -396.7310251454 steps=  755 RMS= 0.84348E-03 Markov E=    -408.1859155     t=   157701.4
Qu      40259 E=     -397.0708284290 steps=  501 RMS= 0.76919E-03 Markov E=    -408.1859155     t=   157702.9
Qu      40260 E=     -399.3244902304 steps=  761 RMS= 0.84189E-03 Markov E=    -408.1859155     t=   157705.5
WARNING - Quench   40261  did not converge
Qu      40261 E=  2996399.4648868680 steps=10000 RMS=  19.527     Markov E=    -408.1859155     t=   157749.8
Qu      40262 E=     -403.6400190535 steps=  514 RMS= 0.74402E-03 Markov E=    -408.1859155     t=   157751.4
Qu      40263 E=     -408.1858811231 steps=  430 RMS= 0.97339E-03 Markov E=    -408.1859155     t=   157752.6
Qu      40264 E=     -393.5041280462 steps=  777 RMS= 0.88429E-03 Markov E=    -408.1858811     t=   157755.3
Qu      40265 E=     -405.0797345575 steps=  760 RMS= 0.96947E-03 Markov E=    -408.1858811     t=   157758.0
Qu      40266 E=     -381.4926647427 steps=  638 RMS= 0.85904E-03 Markov E=    -408.1858811     t=   157760.0
Qu      40267 E=     -403.6400098650 steps=  416 RMS= 0.86015E-03 Markov E=    -408.1858811     t=   157761.2
Qu      40268 E=     -395.7573994714 steps=  785 RMS= 0.55879E-03 Markov E=    -408.1858811     t=   157763.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40269  did not converge
Qu      40269 E=   557869.0199334804 steps= 6196 RMS= 0.15142E-01 Markov E=    -408.1858811     t=   157791.4
Qu      40270 E=     -405.4376139624 steps=  949 RMS= 0.95007E-03 Markov E=    -408.1858811     t=   157794.9
Qu      40271 E=     -407.0217166899 steps=  463 RMS= 0.95796E-03 Markov E=    -408.1858811     t=   157796.2
Qu      40272 E=     -401.6779820393 steps=  604 RMS= 0.91756E-03 Markov E=    -407.0217167     t=   157798.2
Qu      40273 E=     -394.4322952342 steps=  581 RMS= 0.78553E-03 Markov E=    -407.0217167     t=   157800.1
Qu      40274 E=     -397.9130494795 steps=  460 RMS= 0.97537E-03 Markov E=    -407.0217167     t=   157801.5
Qu      40275 E=     -390.5379588739 steps= 1011 RMS= 0.84480E-03 Markov E=    -407.0217167     t=   157805.2
Qu      40276 E=     -407.0309868867 steps=  395 RMS= 0.88002E-03 Markov E=    -407.0217167     t=   157806.3
Qu      40277 E=     -389.0683640478 steps=  846 RMS= 0.95355E-03 Markov E=    -407.0309869     t=   157809.3
Qu      40278 E=     -404.3177888783 steps=  684 RMS= 0.77212E-03 Markov E=    -407.0309869     t=   157811.7
Qu      40279 E=     -404.5910833417 steps=  630 RMS= 0.96717E-03 Markov E=    -407.0309869     t=   157813.8
Qu      40280 E=     -397.9138925429 steps=  618 RMS= 0.82724E-03 Markov E=    -407.0309869     t=   157815.8
Qu      40281 E=     -397.3466403867 steps=  449 RMS= 0.92173E-03 Markov E=    -407.0309869     t=   157817.1
Qu      40282 E=     -403.3443122817 steps=  576 RMS= 0.82091E-03 Markov E=    -407.0309869     t=   157819.0
Qu      40283 E=     -384.2711547114 steps=  437 RMS= 0.89428E-03 Markov E=    -407.0309869     t=   157820.2
Qu      40284 E=     -404.3177899790 steps=  717 RMS= 0.80540E-03 Markov E=    -407.0309869     t=   157822.6
Qu      40285 E=     -398.2625341106 steps=  744 RMS= 0.93243E-03 Markov E=    -404.3177900     t=   157825.2
Qu      40286 E=   148760.0374880178 steps= 5511 RMS= 0.56153E-03 Markov E=    -404.3177900     t=   157848.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40287  did not converge
Qu      40287 E=   561602.7639707497 steps= 8105 RMS= 0.38961E-02 Markov E=    -404.3177900     t=   157883.8
Qu      40288 E=     -404.5421788272 steps=  439 RMS= 0.90354E-03 Markov E=    -404.3177900     t=   157885.0
Qu      40289 E=     -402.6069721611 steps=  497 RMS= 0.91120E-03 Markov E=    -404.5421788     t=   157886.5
Qu      40290 E=     -408.1859376175 steps=  462 RMS= 0.85429E-03 Markov E=    -404.5421788     t=   157887.8
Qu      40291 E=     -399.2895509797 steps=  732 RMS= 0.96737E-03 Markov E=    -408.1859376     t=   157890.3
Qu      40292 E=     -383.5558878650 steps=  469 RMS= 0.94966E-03 Markov E=    -408.1859376     t=   157891.7
Qu      40293 E=     -395.8612633412 steps=  419 RMS= 0.98448E-03 Markov E=    -408.1859376     t=   157892.9
Qu      40294 E=     -403.6400236520 steps=  550 RMS= 0.88099E-03 Markov E=    -408.1859376     t=   157894.6
Qu      40295 E=     -395.9741206965 steps=  544 RMS= 0.98273E-03 Markov E=    -403.6400237     t=   157896.2
Qu      40296 E=     -391.1211117169 steps=  689 RMS= 0.93533E-03 Markov E=    -403.6400237     t=   157898.5
Qu      40297 E=     -404.5421953630 steps=  530 RMS= 0.77150E-03 Markov E=    -403.6400237     t=   157900.1
Qu      40298 E=     -399.9535875632 steps=  478 RMS= 0.86770E-03 Markov E=    -404.5421954     t=   157901.5
Qu      40299 E=     -401.7430775917 steps=  725 RMS= 0.92612E-03 Markov E=    -404.5421954     t=   157904.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40300  did not converge
Qu      40300 E=   407364.6330325187 steps= 4945 RMS= 0.11146E-02 Markov E=    -404.5421954     t=   157925.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      40301 E=     -408.0707073889 steps=  359 RMS= 0.99218E-03 Markov E=    -404.5421954     t=   157926.9
Qu      40302 E=     -399.5993152819 steps=  907 RMS= 0.90086E-03 Markov E=    -408.0707074     t=   157930.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40303  did not converge
Qu      40303 E=   557875.2241106416 steps= 5947 RMS= 0.24205E-02 Markov E=    -408.0707074     t=   157956.9
Qu      40304 E=     -408.0707123695 steps=  292 RMS= 0.94436E-03 Markov E=    -408.0707074     t=   157957.6
Qu      40305 E=     -408.0707193673 steps=  362 RMS= 0.75605E-03 Markov E=    -408.0707124     t=   157958.5
Qu      40306 E=     -408.0706929489 steps=  402 RMS= 0.87274E-03 Markov E=    -408.0707194     t=   157959.6
Qu      40307 E=     -393.5041764312 steps=  604 RMS= 0.94920E-03 Markov E=    -408.0706929     t=   157961.6
Qu      40308 E=     -403.7041078093 steps=  466 RMS= 0.99149E-03 Markov E=    -408.0706929     t=   157963.0
Qu      40309 E=     -400.0335618986 steps=  579 RMS= 0.98106E-03 Markov E=    -408.0706929     t=   157964.8
Qu      40310 E=     -408.0707167611 steps=  421 RMS= 0.98827E-03 Markov E=    -408.0706929     t=   157966.0
Qu      40311 E=     -374.2324758218 steps=  779 RMS= 0.78188E-03 Markov E=    -408.0707168     t=   157968.8
Qu      40312 E=     -399.3133543184 steps=  370 RMS= 0.96471E-03 Markov E=    -408.0707168     t=   157969.8
Qu      40313 E=     -393.5038417142 steps=  462 RMS= 0.84666E-03 Markov E=    -408.0707168     t=   157971.1
Qu      40314 E=     -408.0707144762 steps=  319 RMS= 0.98150E-03 Markov E=    -408.0707168     t=   157971.9
Qu      40315 E=     -408.0707254140 steps=  378 RMS= 0.95327E-03 Markov E=    -408.0707145     t=   157972.9
Qu      40316 E=     -403.9622357446 steps=  985 RMS= 0.79059E-03 Markov E=    -408.0707254     t=   157976.5
Qu      40317 E=     -397.6307809685 steps=  833 RMS= 0.82281E-03 Markov E=    -408.0707254     t=   157979.4
Qu      40318 E=     -390.3954192440 steps=  784 RMS= 0.93464E-03 Markov E=    -408.0707254     t=   157982.2
Qu      40319 E=     -404.5421596667 steps=  356 RMS= 0.85597E-03 Markov E=    -408.0707254     t=   157983.1
Qu      40320 E=     -399.9527305989 steps=  501 RMS= 0.88936E-03 Markov E=    -408.0707254     t=   157984.6
Qu      40321 E=     -408.0707319597 steps=  457 RMS= 0.97756E-03 Markov E=    -408.0707254     t=   157985.9
Qu      40322 E=     -400.1959898307 steps=  870 RMS= 0.83069E-03 Markov E=    -408.0707320     t=   157989.0
Qu      40323 E=     -395.7756013361 steps=  421 RMS= 0.81533E-03 Markov E=    -408.0707320     t=   157990.2
Qu      40324 E=     -391.0994899793 steps=  819 RMS= 0.94667E-03 Markov E=    -408.0707320     t=   157993.1
Qu      40325 E=     -394.1004254543 steps=  415 RMS= 0.68613E-03 Markov E=    -408.0707320     t=   157994.2
Qu      40326 E=     -408.0707408721 steps=  394 RMS= 0.71164E-03 Markov E=    -408.0707320     t=   157995.3
Qu      40327 E=     -403.7041521435 steps=  564 RMS= 0.91219E-03 Markov E=    -408.0707409     t=   157997.1
Qu      40328 E=     -391.2376802799 steps=  807 RMS= 0.90696E-03 Markov E=    -408.0707409     t=   157999.8
Qu      40329 E=     -408.0707102634 steps=  334 RMS= 0.81888E-03 Markov E=    -408.0707409     t=   158000.7
Qu      40330 E=     -408.0707260468 steps=  467 RMS= 0.96837E-03 Markov E=    -408.0707103     t=   158002.1
Qu      40331 E=     -398.4304524349 steps=  723 RMS= 0.94663E-03 Markov E=    -408.0707260     t=   158004.6
Qu      40332 E=     -406.2774513765 steps=  567 RMS= 0.96282E-03 Markov E=    -408.0707260     t=   158006.4
Qu      40333 E=     -397.6307070782 steps=  691 RMS= 0.97011E-03 Markov E=    -406.2774514     t=   158008.7
Qu      40334 E=     -387.3489920445 steps=  794 RMS= 0.83165E-03 Markov E=    -406.2774514     t=   158011.4
Qu      40335 E=     -397.7809398454 steps=  850 RMS= 0.93132E-03 Markov E=    -406.2774514     t=   158014.3
Qu      40336 E=     -399.0096521531 steps=  400 RMS= 0.97055E-03 Markov E=    -406.2774514     t=   158015.3
Qu      40337 E=     2975.5447187165 steps=  636 RMS= 0.95832E-03 Markov E=    -406.2774514     t=   158017.4
Qu      40338 E=     -396.8819917558 steps=  441 RMS= 0.96984E-03 Markov E=    -406.2774514     t=   158018.7
Qu      40339 E=     -401.4784065354 steps=  350 RMS= 0.91530E-03 Markov E=    -406.2774514     t=   158019.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40340  did not converge
Qu      40340 E=     2098.5666550971 steps=  989 RMS=  3173.3     Markov E=    -406.2774514     t=   158023.2
Qu      40341 E=     -401.7430823477 steps=  840 RMS= 0.96890E-03 Markov E=    -406.2774514     t=   158026.2
Qu      40342 E=     -394.4210796152 steps=  497 RMS= 0.99470E-03 Markov E=    -406.2774514     t=   158027.7
Qu      40343 E=     2095.1125714056 steps=  793 RMS= 0.92223E-03 Markov E=    -406.2774514     t=   158030.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40344  did not converge
Qu      40344 E=   148620.1506623485 steps=  170 RMS=  7948.5     Markov E=    -406.2774514     t=   158031.5
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle64.144 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      40345 E=     -397.6308082222 steps=  923 RMS= 0.86083E-03 Markov E=    -406.2774514     t=   158034.9
Qu      40346 E=     -406.2774309638 steps=  417 RMS= 0.87665E-03 Markov E=    -406.2774514     t=   158036.0
Qu      40347 E=     -401.4977166573 steps=  481 RMS= 0.80902E-03 Markov E=    -406.2774310     t=   158037.4
Qu      40348 E=     -399.0096905346 steps=  564 RMS= 0.82349E-03 Markov E=    -406.2774310     t=   158039.2
Qu      40349 E=     -388.9211575419 steps=  601 RMS= 0.78188E-03 Markov E=    -406.2774310     t=   158041.1
Qu      40350 E=     -408.0706720458 steps=  707 RMS= 0.96781E-03 Markov E=    -406.2774310     t=   158043.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      40351 E=     -399.9527600794 steps=  541 RMS= 0.91619E-03 Markov E=    -408.0706720     t=   158045.2
Qu      40352 E=     -399.1035754088 steps=  972 RMS= 0.89173E-03 Markov E=    -408.0706720     t=   158048.7
Qu      40353 E=     -385.2386971529 steps=  468 RMS= 0.86215E-03 Markov E=    -408.0706720     t=   158050.1
Qu      40354 E=     -399.7159144924 steps=  604 RMS= 0.84108E-03 Markov E=    -408.0706720     t=   158052.1
Qu      40355 E=     -408.0707366143 steps=  358 RMS= 0.98295E-03 Markov E=    -408.0706720     t=   158053.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40356  did not converge
Qu      40356 E=   557879.6422382335 steps= 8135 RMS= 0.19202E-01 Markov E=    -408.0707366     t=   158089.9
Qu      40357 E=     -396.9457666302 steps=  885 RMS= 0.73386E-03 Markov E=    -408.0707366     t=   158093.1
Qu      40358 E=     -403.8732468720 steps=  435 RMS= 0.99739E-03 Markov E=    -408.0707366     t=   158094.3
Qu      40359 E=     -404.5421841028 steps=  442 RMS= 0.99073E-03 Markov E=    -408.0707366     t=   158095.5
Qu      40360 E=     -394.2000684942 steps=  807 RMS= 0.89161E-03 Markov E=    -408.0707366     t=   158098.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40361  did not converge
Qu      40361 E=   418580.4269296137 steps= 6538 RMS= 0.26389E-01 Markov E=    -408.0707366     t=   158127.4
Qu      40362 E=     -394.7776558324 steps=  926 RMS= 0.99342E-03 Markov E=    -408.0707366     t=   158130.7
Qu      40363 E=     -403.6949543624 steps=  528 RMS= 0.82030E-03 Markov E=    -408.0707366     t=   158132.3
Qu      40364 E=     -403.7041862019 steps=  448 RMS= 0.99471E-03 Markov E=    -403.6949544     t=   158133.6
Qu      40365 E=     -408.0707351726 steps=  532 RMS= 0.89161E-03 Markov E=    -403.7041862     t=   158135.3
Qu      40366 E=     -408.0707234741 steps=  399 RMS= 0.80763E-03 Markov E=    -408.0707352     t=   158136.4
Qu      40367 E=     -399.9527500956 steps=  715 RMS= 0.81637E-03 Markov E=    -408.0707235     t=   158138.8
Qu      40368 E=     -395.0108360504 steps=  748 RMS= 0.91386E-03 Markov E=    -408.0707235     t=   158141.3
Qu      40369 E=     -399.9527113532 steps=  516 RMS= 0.82312E-03 Markov E=    -408.0707235     t=   158142.9
Qu      40370 E=     -396.7719322277 steps=  493 RMS= 0.96873E-03 Markov E=    -408.0707235     t=   158144.4
Qu      40371 E=     -403.7041515916 steps=  439 RMS= 0.99058E-03 Markov E=    -408.0707235     t=   158145.6
Qu      40372 E=     -407.4934531855 steps=  396 RMS= 0.73848E-03 Markov E=    -408.0707235     t=   158146.7
Qu      40373 E=     -394.1994996634 steps=  679 RMS= 0.81301E-03 Markov E=    -407.4934532     t=   158149.0
Qu      40374 E=     -407.4934307492 steps=  415 RMS= 0.99124E-03 Markov E=    -407.4934532     t=   158150.2
Qu      40375 E=     -396.7310598930 steps=  647 RMS= 0.99218E-03 Markov E=    -407.4934307     t=   158152.3
Qu      40376 E=     -389.2278477377 steps=  444 RMS= 0.96302E-03 Markov E=    -407.4934307     t=   158153.6
Qu      40377 E=     -404.5421625784 steps=  343 RMS= 0.99174E-03 Markov E=    -407.4934307     t=   158154.4
Qu      40378 E=     -396.7309321867 steps=  529 RMS= 0.81535E-03 Markov E=    -407.4934307     t=   158156.1
Qu      40379 E=     -396.7310924447 steps=  844 RMS= 0.74336E-03 Markov E=    -407.4934307     t=   158159.0
Qu      40380 E=     -408.3957102015 steps=  403 RMS= 0.94666E-03 Markov E=    -407.4934307     t=   158160.1
Qu      40381 E=     -397.6536886315 steps=  535 RMS= 0.98568E-03 Markov E=    -408.3957102     t=   158161.8
Qu      40382 E=     -408.3957189340 steps=  314 RMS= 0.89008E-03 Markov E=    -408.3957102     t=   158162.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40383  did not converge
Qu      40383 E=   417947.0549270040 steps= 7090 RMS= 0.53021E-02 Markov E=    -408.3957189     t=   158194.4
Qu      40384 E=     -408.3957493954 steps=  397 RMS= 0.97503E-03 Markov E=    -408.3957189     t=   158195.5
Qu      40385 E=     -396.2764366244 steps=  519 RMS= 0.86881E-03 Markov E=    -408.3957494     t=   158197.1
Qu      40386 E=     -408.3957599512 steps=  390 RMS= 0.88441E-03 Markov E=    -408.3957494     t=   158198.1
Qu      40387 E=     -404.5910664816 steps=  494 RMS= 0.97111E-03 Markov E=    -408.3957600     t=   158199.6
Qu      40388 E=     -403.6375105397 steps= 1027 RMS= 0.75560E-03 Markov E=    -408.3957600     t=   158203.4
Qu      40389 E=     -408.3957651964 steps=  631 RMS= 0.86662E-03 Markov E=    -408.3957600     t=   158205.5
Qu      40390 E=     -403.2438494345 steps=  432 RMS= 0.83915E-03 Markov E=    -408.3957652     t=   158206.8
Qu      40391 E=     -404.3177688042 steps=  384 RMS= 0.89822E-03 Markov E=    -408.3957652     t=   158207.8
Qu      40392 E=     -408.3957579397 steps=  425 RMS= 0.90038E-03 Markov E=    -408.3957652     t=   158209.0
Qu      40393 E=     -408.3956995507 steps=  378 RMS= 0.98334E-03 Markov E=    -408.3957579     t=   158210.0
Qu      40394 E=     -395.4058058741 steps=  407 RMS= 0.88745E-03 Markov E=    -408.3956996     t=   158211.1
Qu      40395 E=     -408.3957222032 steps=  404 RMS= 0.92915E-03 Markov E=    -408.3956996     t=   158212.3
Qu      40396 E=     -388.4968502628 steps=  941 RMS= 0.94586E-03 Markov E=    -408.3957222     t=   158215.6
Qu      40397 E=     2102.8835853847 steps=  657 RMS= 0.91702E-03 Markov E=    -408.3957222     t=   158217.7
Qu      40398 E=     -404.5910742695 steps=  427 RMS= 0.83648E-03 Markov E=    -408.3957222     t=   158218.9
Qu      40399 E=     -392.5167093867 steps=  704 RMS= 0.93419E-03 Markov E=    -408.3957222     t=   158221.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40400  did not converge
Qu      40400 E=     -392.6532544588 steps=  994 RMS= 0.27913E-02 Markov E=    -408.3957222     t=   158225.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      40401 E=     -396.6134702020 steps=  431 RMS= 0.69809E-03 Markov E=    -408.3957222     t=   158226.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40402  did not converge
Qu      40402 E=   557869.2589707646 steps= 4602 RMS= 0.17324E-02 Markov E=    -408.3957222     t=   158246.8
Qu      40403 E=     -383.8996514219 steps=  444 RMS= 0.97901E-03 Markov E=    -408.3957222     t=   158248.1
Qu      40404 E=     -408.3957090217 steps=  319 RMS= 0.91355E-03 Markov E=    -408.3957222     t=   158248.9
Qu      40405 E=     -408.3957502667 steps=  287 RMS= 0.98032E-03 Markov E=    -408.3957090     t=   158249.6
Qu      40406 E=     -408.3957470209 steps=  446 RMS= 0.90928E-03 Markov E=    -408.3957503     t=   158250.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40407  did not converge
Qu      40407 E=  1644851.1694790200 steps= 7418 RMS= 0.14372E-01 Markov E=    -408.3957470     t=   158284.1
Qu      40408 E=     -400.6533037289 steps=  509 RMS= 0.84572E-03 Markov E=    -408.3957470     t=   158285.7
Qu      40409 E=     -403.4883398277 steps=  592 RMS= 0.87279E-03 Markov E=    -408.3957470     t=   158287.6
Qu      40410 E=     -408.3957560232 steps=  409 RMS= 0.89807E-03 Markov E=    -408.3957470     t=   158288.7
Qu      40411 E=     -392.5255922020 steps=  607 RMS= 0.86479E-03 Markov E=    -408.3957560     t=   158290.7
Qu      40412 E=     -408.3957320548 steps=  381 RMS= 0.82843E-03 Markov E=    -408.3957560     t=   158291.7
Qu      40413 E=     -408.3957393107 steps=  423 RMS= 0.98533E-03 Markov E=    -408.3957321     t=   158292.9
Qu      40414 E=     -392.5565476484 steps=  773 RMS= 0.83554E-03 Markov E=    -408.3957393     t=   158295.6
Qu      40415 E=     -408.3956987719 steps=  309 RMS= 0.81061E-03 Markov E=    -408.3957393     t=   158296.3
Qu      40416 E=     -395.6020860211 steps=  602 RMS= 0.89236E-03 Markov E=    -408.3956988     t=   158298.3
Qu      40417 E=     -404.5421327077 steps=  790 RMS= 0.91627E-03 Markov E=    -408.3956988     t=   158301.1
Qu      40418 E=     -403.4883477366 steps=  577 RMS= 0.71245E-03 Markov E=    -408.3956988     t=   158302.9
Qu      40419 E=     -408.3957463510 steps=  338 RMS= 0.84223E-03 Markov E=    -408.3956988     t=   158303.8
Qu      40420 E=     -408.3957503010 steps=  418 RMS= 0.84781E-03 Markov E=    -408.3957464     t=   158305.0
Qu      40421 E=     -392.8105489674 steps=  476 RMS= 0.82272E-03 Markov E=    -408.3957503     t=   158306.3
Qu      40422 E=     -404.5910681371 steps=  405 RMS= 0.93575E-03 Markov E=    -408.3957503     t=   158307.5
Qu      40423 E=     -408.3957112392 steps=  392 RMS= 0.91498E-03 Markov E=    -408.3957503     t=   158308.5
Qu      40424 E=     -385.3500875597 steps= 1108 RMS= 0.55089E-03 Markov E=    -408.3957112     t=   158312.7
Qu      40425 E=     -408.3957288031 steps=  348 RMS= 0.65655E-03 Markov E=    -408.3957112     t=   158313.6
Qu      40426 E=     -391.0445920980 steps=  802 RMS= 0.69755E-03 Markov E=    -408.3957288     t=   158316.4
Qu      40427 E=     -408.3957637407 steps=  452 RMS= 0.81626E-03 Markov E=    -408.3957288     t=   158317.7
Qu      40428 E=     -386.9088353118 steps=  745 RMS= 0.95999E-03 Markov E=    -408.3957637     t=   158320.3
Qu      40429 E=     -408.3957349162 steps=  386 RMS= 0.91263E-03 Markov E=    -408.3957637     t=   158321.3
Qu      40430 E=     -408.3957294483 steps=  286 RMS= 0.96345E-03 Markov E=    -408.3957349     t=   158322.0
Qu      40431 E=     -395.6021003091 steps=  457 RMS= 0.97868E-03 Markov E=    -408.3957294     t=   158323.4
Qu      40432 E=     -384.2129439909 steps=  647 RMS= 0.81919E-03 Markov E=    -408.3957294     t=   158325.5
Qu      40433 E=     -401.3093150356 steps=  463 RMS= 0.99217E-03 Markov E=    -408.3957294     t=   158326.9
Qu      40434 E=     -392.2162892650 steps=  828 RMS= 0.84617E-03 Markov E=    -408.3957294     t=   158329.9
Qu      40435 E=     -408.3957590169 steps=  359 RMS= 0.75586E-03 Markov E=    -408.3957294     t=   158330.8
Qu      40436 E=     -406.9369061780 steps=  421 RMS= 0.96663E-03 Markov E=    -408.3957590     t=   158332.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40437  did not converge
Qu      40437 E=  1644847.4832910590 steps= 9788 RMS= 0.11093E-01 Markov E=    -406.9369062     t=   158375.5
Qu      40438 E=     -408.3957212738 steps=  411 RMS= 0.94939E-03 Markov E=    -406.9369062     t=   158376.6
Qu      40439 E=     -388.4968457706 steps=  986 RMS= 0.63724E-03 Markov E=    -408.3957213     t=   158380.2
Qu      40440 E=     -408.3957237017 steps=  348 RMS= 0.76912E-03 Markov E=    -408.3957213     t=   158381.1
Qu      40441 E=     -408.3957393162 steps=  395 RMS= 0.97832E-03 Markov E=    -408.3957237     t=   158382.2
Qu      40442 E=     -404.5910652087 steps=  610 RMS= 0.95876E-03 Markov E=    -408.3957393     t=   158384.2
Qu      40443 E=     -408.3957233922 steps=  306 RMS= 0.79346E-03 Markov E=    -408.3957393     t=   158385.0
Qu      40444 E=     -404.5910935834 steps=  387 RMS= 0.70435E-03 Markov E=    -408.3957234     t=   158386.0
Qu      40445 E=     -408.3957500676 steps=  475 RMS= 0.92694E-03 Markov E=    -408.3957234     t=   158387.4
Qu      40446 E=     -408.3957239571 steps=  385 RMS= 0.96266E-03 Markov E=    -408.3957501     t=   158388.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40447  did not converge
Qu      40447 E=   919916.2849296139 steps= 7584 RMS= 0.71884E-02 Markov E=    -408.3957240     t=   158422.3
Qu      40448 E=     -404.5910898605 steps=  439 RMS= 0.95179E-03 Markov E=    -408.3957240     t=   158423.5
Qu      40449 E=     -398.9721335273 steps=  735 RMS= 0.96039E-03 Markov E=    -408.3957240     t=   158426.1
Qu      40450 E=     -408.3957440924 steps=  380 RMS= 0.98842E-03 Markov E=    -408.3957240     t=   158427.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      40451 E=     -408.3957383147 steps=  438 RMS= 0.83904E-03 Markov E=    -408.3957441     t=   158428.3
Qu      40452 E=     -386.3437759819 steps=  891 RMS= 0.98709E-03 Markov E=    -408.3957383     t=   158431.6
Qu      40453 E=     -408.3957141116 steps=  363 RMS= 0.83244E-03 Markov E=    -408.3957383     t=   158432.5
Qu      40454 E=     -404.5910971545 steps=  466 RMS= 0.70406E-03 Markov E=    -408.3957141     t=   158433.9
Qu      40455 E=     -392.8105522271 steps=  495 RMS= 0.94932E-03 Markov E=    -408.3957141     t=   158435.4
Qu      40456 E=     -403.4883274416 steps=  771 RMS= 0.93747E-03 Markov E=    -408.3957141     t=   158438.1
Qu      40457 E=     -404.5910405546 steps=  504 RMS= 0.99770E-03 Markov E=    -408.3957141     t=   158439.6
Qu      40458 E=     -408.3956752442 steps=  408 RMS= 0.94343E-03 Markov E=    -408.3957141     t=   158440.8
Qu      40459 E=     -403.4883146582 steps=  765 RMS= 0.93659E-03 Markov E=    -408.3956752     t=   158443.4
Qu      40460 E=     -408.3957706240 steps=  536 RMS= 0.87115E-03 Markov E=    -408.3956752     t=   158445.1
Qu      40461 E=     -384.7924568300 steps=  681 RMS= 0.91820E-03 Markov E=    -408.3957706     t=   158447.4
Qu      40462 E=     -408.3957595492 steps=  484 RMS= 0.70530E-03 Markov E=    -408.3957706     t=   158448.8
Qu      40463 E=     -404.5910820530 steps=  441 RMS= 0.90837E-03 Markov E=    -408.3957595     t=   158450.1
Qu      40464 E=     -404.5910755387 steps=  465 RMS= 0.91209E-03 Markov E=    -408.3957595     t=   158451.5
Qu      40465 E=     -408.3957220304 steps=  417 RMS= 0.89432E-03 Markov E=    -408.3957595     t=   158452.6
Qu      40466 E=     -399.9527650831 steps=  813 RMS= 0.72723E-03 Markov E=    -408.3957220     t=   158455.5
Qu      40467 E=     -408.3957437572 steps=  479 RMS= 0.79051E-03 Markov E=    -408.3957220     t=   158457.0
Qu      40468 E=     -394.5505974583 steps=  809 RMS= 0.98530E-03 Markov E=    -408.3957438     t=   158459.7
Qu      40469 E=     -406.9369115747 steps=  444 RMS= 0.94246E-03 Markov E=    -408.3957438     t=   158461.0
Qu      40470 E=     -386.0294062183 steps=  728 RMS= 0.83809E-03 Markov E=    -406.9369116     t=   158463.5
Qu      40471 E=     -404.5910707262 steps=  669 RMS= 0.95859E-03 Markov E=    -406.9369116     t=   158465.7
Qu      40472 E=     -401.3764975148 steps=  586 RMS= 0.67121E-03 Markov E=    -406.9369116     t=   158467.6
Qu      40473 E=     -404.5910922773 steps=  484 RMS= 0.90650E-03 Markov E=    -406.9369116     t=   158469.1
Qu      40474 E=     -404.3178063981 steps=  614 RMS= 0.94956E-03 Markov E=    -404.5910923     t=   158471.0
Qu      40475 E=     -391.5827976089 steps=  515 RMS= 0.85180E-03 Markov E=    -404.3178064     t=   158472.6
Qu      40476 E=     -403.6374655304 steps=  960 RMS= 0.96616E-03 Markov E=    -404.3178064     t=   158476.1
Qu      40477 E=     -403.3442915462 steps=  366 RMS= 0.98480E-03 Markov E=    -403.6374655     t=   158477.1
Qu      40478 E=     -399.5338098546 steps=  480 RMS= 0.84029E-03 Markov E=    -403.3442915     t=   158478.5
Qu      40479 E=     -407.0309534456 steps=  502 RMS= 0.98365E-03 Markov E=    -403.3442915     t=   158480.0
Qu      40480 E=     -403.3443162133 steps= 1167 RMS= 0.86765E-03 Markov E=    -407.0309534     t=   158484.3
Qu      40481 E=     -405.4252753516 steps=  420 RMS= 0.91413E-03 Markov E=    -407.0309534     t=   158485.4
Qu      40482 E=     -394.6530783877 steps=  596 RMS= 0.75862E-03 Markov E=    -407.0309534     t=   158487.4
Qu      40483 E=     -398.4539210677 steps=  443 RMS= 0.95180E-03 Markov E=    -407.0309534     t=   158488.6
Qu      40484 E=     -397.9130516861 steps=  514 RMS= 0.83170E-03 Markov E=    -407.0309534     t=   158490.2
Qu      40485 E=     -404.3177664100 steps=  461 RMS= 0.74822E-03 Markov E=    -407.0309534     t=   158491.5
Qu      40486 E=     -403.4883493509 steps=  536 RMS= 0.81400E-03 Markov E=    -407.0309534     t=   158493.2
Qu      40487 E=     -405.3299108706 steps=  361 RMS= 0.99455E-03 Markov E=    -403.4883494     t=   158494.1
Qu      40488 E=     -406.9420503180 steps=  372 RMS= 0.90750E-03 Markov E=    -405.3299109     t=   158495.2
Qu      40489 E=     -403.4883120640 steps=  413 RMS= 0.99243E-03 Markov E=    -406.9420503     t=   158496.3
Qu      40490 E=     -401.3907752330 steps=  852 RMS= 0.84183E-03 Markov E=    -406.9420503     t=   158499.3
Qu      40491 E=     -406.9420229725 steps=  368 RMS= 0.89286E-03 Markov E=    -406.9420503     t=   158500.3
Qu      40492 E=     -397.9195440959 steps=  640 RMS= 0.83336E-03 Markov E=    -406.9420230     t=   158502.4
Qu      40493 E=     -388.3644515882 steps=  826 RMS= 0.79554E-03 Markov E=    -406.9420230     t=   158505.3
Qu      40494 E=     -398.7311828299 steps=  385 RMS= 0.99865E-03 Markov E=    -406.9420230     t=   158506.3
Qu      40495 E=     -403.3443022069 steps=  411 RMS= 0.97081E-03 Markov E=    -406.9420230     t=   158507.5
Qu      40496 E=     -403.4883557412 steps= 1146 RMS= 0.93070E-03 Markov E=    -406.9420230     t=   158511.5
Qu      40497 E=     -404.5910668922 steps=  364 RMS= 0.97143E-03 Markov E=    -403.4883557     t=   158512.5
Qu      40498 E=     -398.5856881210 steps=  676 RMS= 0.71882E-03 Markov E=    -404.5910669     t=   158514.8
Qu      40499 E=     -404.5910737959 steps=  511 RMS= 0.99725E-03 Markov E=    -404.5910669     t=   158516.3
Qu      40500 E=     -404.5911048350 steps=  476 RMS= 0.81394E-03 Markov E=    -404.5910738     t=   158517.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      40501 E=     -393.3120050765 steps=  582 RMS= 0.96922E-03 Markov E=    -404.5911048     t=   158519.6
Qu      40502 E=     -397.5281370227 steps=  591 RMS= 0.95025E-03 Markov E=    -404.5911048     t=   158521.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40503  did not converge
Qu      40503 E=   407365.7746647719 steps= 7664 RMS= 0.35480E-02 Markov E=    -404.5911048     t=   158555.9
Qu      40504 E=     -404.5910852403 steps=  411 RMS= 0.94784E-03 Markov E=    -404.5911048     t=   158557.1
Qu      40505 E=     -390.7906370015 steps=  670 RMS= 0.82850E-03 Markov E=    -404.5910852     t=   158559.4
Qu      40506 E=     -408.3957546554 steps=  464 RMS= 0.99702E-03 Markov E=    -404.5910852     t=   158560.7
Qu      40507 E=     -408.3957425401 steps=  513 RMS= 0.90370E-03 Markov E=    -408.3957547     t=   158562.3
Qu      40508 E=     -408.3957470948 steps=  439 RMS= 0.98948E-03 Markov E=    -408.3957425     t=   158563.5
Qu      40509 E=     -390.1397066741 steps=  841 RMS= 0.99262E-03 Markov E=    -408.3957471     t=   158566.5
Qu      40510 E=     -408.3957599691 steps=  501 RMS= 0.83244E-03 Markov E=    -408.3957471     t=   158568.0
Qu      40511 E=     -408.3958678739 steps=  482 RMS= 0.89730E-03 Markov E=    -408.3957600     t=   158569.4
Qu      40512 E=     -405.0509385528 steps=  665 RMS= 0.85896E-03 Markov E=    -408.3958679     t=   158571.6
Qu      40513 E=     -404.5910696361 steps=  490 RMS= 0.97282E-03 Markov E=    -408.3958679     t=   158573.1
Qu      40514 E=     -404.5910188180 steps=  629 RMS= 0.92505E-03 Markov E=    -408.3958679     t=   158575.2
Qu      40515 E=     -397.3968908634 steps=  359 RMS= 0.94232E-03 Markov E=    -408.3958679     t=   158576.1
Qu      40516 E=     -392.5904228583 steps=  409 RMS= 0.90441E-03 Markov E=    -408.3958679     t=   158577.2
Qu      40517 E=     -397.3969243018 steps=  410 RMS= 0.80187E-03 Markov E=    -408.3958679     t=   158578.4
Qu      40518 E=     -393.1196724839 steps=  511 RMS= 0.95387E-03 Markov E=    -408.3958679     t=   158579.9
Qu      40519 E=     -392.5565616875 steps=  719 RMS= 0.96490E-03 Markov E=    -408.3958679     t=   158582.3
Qu      40520 E=     -408.0707240315 steps=  425 RMS= 0.80492E-03 Markov E=    -408.3958679     t=   158583.5
Qu      40521 E=     -394.9345844193 steps=  856 RMS= 0.83930E-03 Markov E=    -408.0707240     t=   158586.4
Qu      40522 E=     -401.9508041668 steps=  662 RMS= 0.92529E-03 Markov E=    -408.0707240     t=   158588.6
Qu      40523 E=     -398.6255313757 steps=  557 RMS= 0.82304E-03 Markov E=    -408.0707240     t=   158590.4
Qu      40524 E=     -399.8789718561 steps=  644 RMS= 0.93369E-03 Markov E=    -408.0707240     t=   158592.5
Qu      40525 E=     -403.7041065340 steps=  684 RMS= 0.91572E-03 Markov E=    -408.0707240     t=   158594.8
Qu      40526 E=     -395.7982597525 steps=  570 RMS= 0.88778E-03 Markov E=    -408.0707240     t=   158596.6
Qu      40527 E=     -399.7159139090 steps=  590 RMS= 0.85966E-03 Markov E=    -408.0707240     t=   158598.5
Qu      40528 E=     -404.5421592170 steps=  399 RMS= 0.98411E-03 Markov E=    -408.0707240     t=   158599.6
Qu      40529 E=     -405.1748287509 steps=  436 RMS= 0.78596E-03 Markov E=    -408.0707240     t=   158600.9
Qu      40530 E=     -396.7310942965 steps=  879 RMS= 0.84699E-03 Markov E=    -408.0707240     t=   158603.9
Qu      40531 E=     -396.7719481179 steps=  367 RMS= 0.98783E-03 Markov E=    -408.0707240     t=   158604.9
Qu      40532 E=     -394.0944671250 steps=  631 RMS= 0.81050E-03 Markov E=    -408.0707240     t=   158607.0
Qu      40533 E=     -408.0707366256 steps=  454 RMS= 0.92536E-03 Markov E=    -408.0707240     t=   158608.3
Qu      40534 E=     -407.3667054359 steps=  737 RMS= 0.88384E-03 Markov E=    -408.0707366     t=   158610.8
Qu      40535 E=     -390.7379219650 steps=  840 RMS= 0.59009E-03 Markov E=    -407.3667054     t=   158613.7
Qu      40536 E=     -380.0717184457 steps= 1232 RMS= 0.62848E-03 Markov E=    -407.3667054     t=   158618.3
Qu      40537 E=     -393.4094761358 steps=  750 RMS= 0.81203E-03 Markov E=    -407.3667054     t=   158620.9
Qu      40538 E=     -391.0283919101 steps=  771 RMS= 0.81475E-03 Markov E=    -407.3667054     t=   158623.5
Qu      40539 E=     -407.4934350226 steps=  426 RMS= 0.99731E-03 Markov E=    -407.3667054     t=   158624.7
Qu      40540 E=     -399.9527186924 steps=  598 RMS= 0.85504E-03 Markov E=    -407.4934350     t=   158626.6
Qu      40541 E=     -407.4934203327 steps=  413 RMS= 0.89665E-03 Markov E=    -407.4934350     t=   158627.7
Qu      40542 E=     -407.4933237652 steps=  357 RMS= 0.94992E-03 Markov E=    -407.4934203     t=   158628.7
Qu      40543 E=     -399.5988190849 steps=  584 RMS= 0.64992E-03 Markov E=    -407.4933238     t=   158630.5
Qu      40544 E=     -404.5421873209 steps=  477 RMS= 0.93662E-03 Markov E=    -407.4933238     t=   158632.0
Qu      40545 E=     -404.5421397552 steps=  635 RMS= 0.86634E-03 Markov E=    -407.4933238     t=   158634.1
Qu      40546 E=     -392.0475540495 steps=  876 RMS= 0.68866E-03 Markov E=    -407.4933238     t=   158637.1
Qu      40547 E=     -403.2929284222 steps=  764 RMS= 0.62442E-03 Markov E=    -407.4933238     t=   158639.7
Qu      40548 E=     -399.9527735985 steps=  486 RMS= 0.73354E-03 Markov E=    -407.4933238     t=   158641.2
Qu      40549 E=     -403.7041566056 steps=  528 RMS= 0.92616E-03 Markov E=    -407.4933238     t=   158642.8
Qu      40550 E=     -399.9527547521 steps=  440 RMS= 0.84480E-03 Markov E=    -403.7041566     t=   158644.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      40551 E=     -393.9774351316 steps=  687 RMS= 0.93081E-03 Markov E=    -403.7041566     t=   158646.4
Qu      40552 E=     -386.0768339565 steps=  843 RMS= 0.75532E-03 Markov E=    -403.7041566     t=   158649.3
Qu      40553 E=     -398.6255483534 steps=  674 RMS= 0.92262E-03 Markov E=    -403.7041566     t=   158651.6
Qu      40554 E=     -399.7158924064 steps=  469 RMS= 0.74227E-03 Markov E=    -403.7041566     t=   158653.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40555  did not converge
Qu      40555 E=   418142.4225925795 steps= 6752 RMS= 0.35943E-02 Markov E=    -403.7041566     t=   158683.0
Qu      40556 E=     -408.0707145704 steps=  397 RMS= 0.70275E-03 Markov E=    -403.7041566     t=   158684.1
Qu      40557 E=     -404.5421850926 steps=  412 RMS= 0.94439E-03 Markov E=    -408.0707146     t=   158685.2
Qu      40558 E=     -404.5425150791 steps=  698 RMS= 0.80123E-03 Markov E=    -408.0707146     t=   158687.6
Qu      40559 E=     -408.0707112856 steps=  390 RMS= 0.97489E-03 Markov E=    -408.0707146     t=   158688.6
Qu      40560 E=     -404.5422407106 steps=  542 RMS= 0.93255E-03 Markov E=    -408.0707113     t=   158690.3
Qu      40561 E=     -408.0707231482 steps=  477 RMS= 0.95106E-03 Markov E=    -408.0707113     t=   158691.7
Qu      40562 E=     -408.0707346613 steps=  379 RMS= 0.81148E-03 Markov E=    -408.0707231     t=   158692.7
Qu      40563 E=     -390.2892496617 steps=  701 RMS= 0.79705E-03 Markov E=    -408.0707347     t=   158695.1
Qu      40564 E=     -386.4955742532 steps=  633 RMS= 0.98045E-03 Markov E=    -408.0707347     t=   158697.1
Qu      40565 E=     -408.0707274344 steps=  409 RMS= 0.86069E-03 Markov E=    -408.0707347     t=   158698.3
Qu      40566 E=     -399.1477630380 steps=  809 RMS= 0.97583E-03 Markov E=    -408.0707274     t=   158701.1
Qu      40567 E=     -404.5421842167 steps=  423 RMS= 0.70625E-03 Markov E=    -408.0707274     t=   158702.3
Qu      40568 E=     -388.8991900107 steps=  880 RMS= 0.97673E-03 Markov E=    -408.0707274     t=   158705.3
Qu      40569 E=     -408.0707079066 steps=  424 RMS= 0.95485E-03 Markov E=    -408.0707274     t=   158706.5
Qu      40570 E=     -404.5421698941 steps=  482 RMS= 0.75166E-03 Markov E=    -408.0707079     t=   158707.9
Qu      40571 E=     -404.5421906939 steps=  503 RMS= 0.84693E-03 Markov E=    -408.0707079     t=   158709.5
Qu      40572 E=     -383.0345914652 steps=  480 RMS= 0.95477E-03 Markov E=    -408.0707079     t=   158710.9
Qu      40573 E=     -395.7670815462 steps=  419 RMS= 0.98543E-03 Markov E=    -408.0707079     t=   158712.1
Qu      40574 E=     -389.3848070703 steps=  797 RMS= 0.82121E-03 Markov E=    -408.0707079     t=   158714.8
WARNING - Quench   40575  did not converge
Qu      40575 E=   407358.0987531809 steps=10000 RMS= 0.39704E-02 Markov E=    -408.0707079     t=   158759.5
Qu      40576 E=     -383.4462867096 steps= 1200 RMS= 0.72492E-03 Markov E=    -408.0707079     t=   158763.8
Qu      40577 E=     -408.0707353664 steps=  443 RMS= 0.89885E-03 Markov E=    -408.0707079     t=   158765.1
Qu      40578 E=     2931.8914008926 steps=  669 RMS= 0.73486E-03 Markov E=    -408.0707354     t=   158767.2
Qu      40579 E=     -396.7719336068 steps=  390 RMS= 0.99370E-03 Markov E=    -408.0707354     t=   158768.3
Qu      40580 E=     -408.0707096445 steps=  336 RMS= 0.85365E-03 Markov E=    -408.0707354     t=   158769.1
Qu      40581 E=     3260.3725487407 steps=  679 RMS= 0.75106E-03 Markov E=    -408.0707096     t=   158771.4
Qu      40582 E=     -401.9508284672 steps=  635 RMS= 0.91665E-03 Markov E=    -408.0707096     t=   158773.5
Qu      40583 E=     -403.7041889263 steps=  488 RMS= 0.89435E-03 Markov E=    -408.0707096     t=   158775.0
Qu      40584 E=     -404.5421929501 steps=  472 RMS= 0.95343E-03 Markov E=    -408.0707096     t=   158776.3
Qu      40585 E=     -408.0706890727 steps=  362 RMS= 0.93846E-03 Markov E=    -408.0707096     t=   158777.3
Qu      40586 E=     -400.8227605213 steps=  617 RMS= 0.88824E-03 Markov E=    -408.0706891     t=   158779.3
Qu      40587 E=     -395.7779875742 steps=  482 RMS= 0.99950E-03 Markov E=    -408.0706891     t=   158780.7
Qu      40588 E=     -395.7393566512 steps=  758 RMS= 0.69086E-03 Markov E=    -408.0706891     t=   158783.3
Qu      40589 E=     -408.0707173933 steps=  336 RMS= 0.99676E-03 Markov E=    -408.0706891     t=   158784.1
Qu      40590 E=     -408.0707203077 steps=  437 RMS= 0.97764E-03 Markov E=    -408.0707174     t=   158785.4
Qu      40591 E=     -408.0707174844 steps=  331 RMS= 0.89527E-03 Markov E=    -408.0707203     t=   158786.2
Qu      40592 E=     -404.5421851807 steps=  397 RMS= 0.82845E-03 Markov E=    -408.0707175     t=   158787.3
Qu      40593 E=     -394.9595829556 steps=  700 RMS= 0.81738E-03 Markov E=    -408.0707175     t=   158789.6
Qu      40594 E=     -407.1135871706 steps=  482 RMS= 0.99028E-03 Markov E=    -408.0707175     t=   158791.0
Qu      40595 E=     -408.0707017445 steps=  371 RMS= 0.97550E-03 Markov E=    -408.0707175     t=   158792.0
Qu      40596 E=     -408.0707336952 steps=  361 RMS= 0.78431E-03 Markov E=    -408.0707017     t=   158793.0
Qu      40597 E=     -403.7040898262 steps=  464 RMS= 0.99451E-03 Markov E=    -408.0707337     t=   158794.3
Qu      40598 E=     -396.1846608041 steps=  503 RMS= 0.84167E-03 Markov E=    -408.0707337     t=   158795.8
Qu      40599 E=     -398.7862395473 steps=  520 RMS= 0.89723E-03 Markov E=    -408.0707337     t=   158797.4
Qu      40600 E=     -404.5421788742 steps=  477 RMS= 0.98918E-03 Markov E=    -408.0707337     t=   158798.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      40601 E=     -403.7073706538 steps=  890 RMS= 0.91744E-03 Markov E=    -408.0707337     t=   158802.0
Qu      40602 E=     -404.5937032210 steps=  457 RMS= 0.80702E-03 Markov E=    -408.0707337     t=   158803.3
Qu      40603 E=     -393.2845458871 steps=  687 RMS= 0.99920E-03 Markov E=    -408.0707337     t=   158805.6
Qu      40604 E=     -404.5421811991 steps=  469 RMS= 0.96934E-03 Markov E=    -408.0707337     t=   158807.0
Qu      40605 E=     -396.0047684135 steps=  666 RMS= 0.82859E-03 Markov E=    -408.0707337     t=   158809.2
Qu      40606 E=     -398.4298493220 steps=  667 RMS= 0.76373E-03 Markov E=    -408.0707337     t=   158811.4
Qu      40607 E=     -404.5421849474 steps=  432 RMS= 0.98389E-03 Markov E=    -408.0707337     t=   158812.7
Qu      40608 E=     -396.8502912765 steps=  634 RMS= 0.97989E-03 Markov E=    -408.0707337     t=   158814.7
Qu      40609 E=     -408.0707310645 steps=  489 RMS= 0.74778E-03 Markov E=    -408.0707337     t=   158816.2
Qu      40610 E=     2972.5563655100 steps=  803 RMS= 0.93211E-03 Markov E=    -408.0707311     t=   158819.0
Qu      40611 E=     -408.3957367816 steps=  364 RMS= 0.91573E-03 Markov E=    -408.0707311     t=   158820.0
Qu      40612 E=     -400.5366298194 steps=  610 RMS= 0.95017E-03 Markov E=    -408.3957368     t=   158822.0
Qu      40613 E=     -395.6633984948 steps=  748 RMS= 0.68109E-03 Markov E=    -408.3957368     t=   158824.6
Qu      40614 E=     -404.5910769658 steps=  424 RMS= 0.85270E-03 Markov E=    -408.3957368     t=   158825.8
Qu      40615 E=   161534.0018657015 steps= 4863 RMS= 0.83149E-03 Markov E=    -408.3957368     t=   158847.0
Qu      40616 E=     -408.3957659379 steps=  672 RMS= 0.63617E-03 Markov E=    -408.3957368     t=   158849.3
Qu      40617 E=     -403.4883377405 steps=  513 RMS= 0.97968E-03 Markov E=    -408.3957659     t=   158850.9
Qu      40618 E=     -404.5910801228 steps=  439 RMS= 0.96161E-03 Markov E=    -408.3957659     t=   158852.1
Qu      40619 E=     -399.2985673133 steps=  413 RMS= 0.95928E-03 Markov E=    -408.3957659     t=   158853.3
Qu      40620 E=     -394.3604327846 steps=  592 RMS= 0.94769E-03 Markov E=    -408.3957659     t=   158855.2
Qu      40621 E=     -408.3957625727 steps=  728 RMS= 0.70902E-03 Markov E=    -408.3957659     t=   158857.7
Qu      40622 E=     -404.3177760568 steps=  385 RMS= 0.85605E-03 Markov E=    -408.3957626     t=   158858.7
Qu      40623 E=     -397.5597752077 steps=  479 RMS= 0.94225E-03 Markov E=    -408.3957626     t=   158860.2
Qu      40624 E=     -403.4883369749 steps=  641 RMS= 0.96296E-03 Markov E=    -408.3957626     t=   158862.3
Qu      40625 E=     -404.5910697443 steps=  433 RMS= 0.95734E-03 Markov E=    -408.3957626     t=   158863.5
Qu      40626 E=     -398.3092870337 steps=  695 RMS= 0.91359E-03 Markov E=    -408.3957626     t=   158865.9
Qu      40627 E=     -404.6068175961 steps=  658 RMS= 0.81327E-03 Markov E=    -408.3957626     t=   158868.1
Qu      40628 E=     -404.5910713472 steps=  346 RMS= 0.90095E-03 Markov E=    -408.3957626     t=   158869.0
Qu      40629 E=     -399.3921381187 steps= 1032 RMS= 0.90229E-03 Markov E=    -408.3957626     t=   158872.8
Qu      40630 E=     -406.9368990128 steps=  354 RMS= 0.84947E-03 Markov E=    -408.3957626     t=   158873.7
Qu      40631 E=     -395.4657285975 steps=  373 RMS= 0.89072E-03 Markov E=    -406.9368990     t=   158874.7
Qu      40632 E=     -392.8085959978 steps=  743 RMS= 0.74646E-03 Markov E=    -406.9368990     t=   158877.2
Qu      40633 E=     -408.3957439217 steps=  434 RMS= 0.76270E-03 Markov E=    -406.9368990     t=   158878.4
Qu      40634 E=     -392.0681028765 steps=  431 RMS= 0.91530E-03 Markov E=    -408.3957439     t=   158879.6
Qu      40635 E=     -382.4900365427 steps=  778 RMS= 0.98165E-03 Markov E=    -408.3957439     t=   158882.3
Qu      40636 E=     -403.6375009609 steps= 1068 RMS= 0.86541E-03 Markov E=    -408.3957439     t=   158886.3
Qu      40637 E=     -404.5910669326 steps=  382 RMS= 0.91828E-03 Markov E=    -408.3957439     t=   158887.3
Qu      40638 E=     -401.9508399053 steps=  660 RMS= 0.89353E-03 Markov E=    -408.3957439     t=   158889.6
Qu      40639 E=     -408.3957493359 steps=  428 RMS= 0.90993E-03 Markov E=    -408.3957439     t=   158890.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40640  did not converge
Qu      40640 E=   402402.4324748638 steps= 9915 RMS= 0.17132E-02 Markov E=    -408.3957493     t=   158935.7
Qu      40641 E=     -388.7802359896 steps=  820 RMS= 0.87166E-03 Markov E=    -408.3957493     t=   158938.6
Qu      40642 E=     -408.3957286851 steps=  365 RMS= 0.95495E-03 Markov E=    -408.3957493     t=   158939.6
Qu      40643 E=     -396.7624905832 steps=  793 RMS= 0.98803E-03 Markov E=    -408.3957287     t=   158942.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40644  did not converge
Qu      40644 E=   557876.3351848959 steps= 6695 RMS= 0.83441E-02 Markov E=    -408.3957287     t=   158971.8
Qu      40645 E=     -404.3176820925 steps=  742 RMS= 0.56520E-03 Markov E=    -408.3957287     t=   158974.4
Qu      40646 E=     -404.5910789464 steps=  486 RMS= 0.70790E-03 Markov E=    -408.3957287     t=   158975.8
Qu      40647 E=     -398.4538930065 steps=  630 RMS= 0.96482E-03 Markov E=    -408.3957287     t=   158977.9
Qu      40648 E=     -408.3957517592 steps=  367 RMS= 0.88079E-03 Markov E=    -408.3957287     t=   158978.9
Qu      40649 E=     -392.5903714010 steps=  401 RMS= 0.90162E-03 Markov E=    -408.3957518     t=   158980.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40650  did not converge
Qu      40650 E=   407361.3001585372 steps= 6459 RMS= 0.87237E-02 Markov E=    -408.3957518     t=   159008.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      40651 E=     -408.3957559231 steps=  367 RMS= 0.81547E-03 Markov E=    -408.3957518     t=   159009.6
Qu      40652 E=     -392.9185777284 steps=  542 RMS= 0.90661E-03 Markov E=    -408.3957559     t=   159011.3
Qu      40653 E=     -395.7981640043 steps=  641 RMS= 0.95370E-03 Markov E=    -408.3957559     t=   159013.4
Qu      40654 E=     -408.3956784957 steps=  394 RMS= 0.86058E-03 Markov E=    -408.3957559     t=   159014.5
Qu      40655 E=     -404.5910714590 steps=  413 RMS= 0.99886E-03 Markov E=    -408.3956785     t=   159015.6
Qu      40656 E=     -404.3177846272 steps=  464 RMS= 0.95514E-03 Markov E=    -408.3956785     t=   159017.0
Qu      40657 E=     -408.0707275653 steps=  479 RMS= 0.68971E-03 Markov E=    -408.3956785     t=   159018.4
Qu      40658 E=     -395.0079597188 steps= 1113 RMS= 0.55979E-03 Markov E=    -408.0707276     t=   159022.4
Qu      40659 E=     -404.5421756908 steps=  625 RMS= 0.66426E-03 Markov E=    -408.0707276     t=   159024.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40660  did not converge
Qu      40660 E=     -400.3829929904 steps=  992 RMS= 0.11475E-01 Markov E=    -408.0707276     t=   159028.3
Qu      40661 E=     -403.7040525540 steps=  644 RMS= 0.86343E-03 Markov E=    -408.0707276     t=   159030.4
Qu      40662 E=     -393.1533806493 steps=  546 RMS= 0.90370E-03 Markov E=    -408.0707276     t=   159032.1
Qu      40663 E=     -401.4013421209 steps=  643 RMS= 0.76009E-03 Markov E=    -408.0707276     t=   159034.2
Qu      40664 E=     -404.5421541529 steps=  479 RMS= 0.74641E-03 Markov E=    -408.0707276     t=   159035.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40665  did not converge
Qu      40665 E=     -389.8988421827 steps=  982 RMS= 0.12527E-01 Markov E=    -408.0707276     t=   159039.3
Qu      40666 E=     -399.7159118030 steps=  481 RMS= 0.85210E-03 Markov E=    -408.0707276     t=   159040.7
Qu      40667 E=     -408.0707275075 steps=  538 RMS= 0.71693E-03 Markov E=    -408.0707276     t=   159042.4
Qu      40668 E=     -385.6962532343 steps=  816 RMS= 0.85176E-03 Markov E=    -408.0707275     t=   159045.3
Qu      40669 E=     -408.0707217061 steps=  486 RMS= 0.81930E-03 Markov E=    -408.0707275     t=   159046.7
Qu      40670 E=     -404.5421729786 steps=  475 RMS= 0.95922E-03 Markov E=    -408.0707217     t=   159048.2
Qu      40671 E=     -403.7041712865 steps=  536 RMS= 0.91756E-03 Markov E=    -408.0707217     t=   159049.8
Qu      40672 E=     -399.9423421537 steps=  788 RMS= 0.86859E-03 Markov E=    -408.0707217     t=   159052.6
Qu      40673 E=     -408.0706753719 steps=  420 RMS= 0.89750E-03 Markov E=    -408.0707217     t=   159053.7
Qu      40674 E=     -392.5904325638 steps=  477 RMS= 0.76458E-03 Markov E=    -408.0706754     t=   159055.1
Qu      40675 E=     -404.5421639989 steps=  469 RMS= 0.97198E-03 Markov E=    -408.0706754     t=   159056.5
Qu      40676 E=     -404.5421654759 steps=  458 RMS= 0.94676E-03 Markov E=    -408.0706754     t=   159057.9
Qu      40677 E=     -404.5421217803 steps=  752 RMS= 0.74921E-03 Markov E=    -408.0706754     t=   159060.5
Qu      40678 E=     -396.7722176236 steps=  486 RMS= 0.98990E-03 Markov E=    -408.0706754     t=   159061.9
Qu      40679 E=     -394.4706650102 steps=  638 RMS= 0.61427E-03 Markov E=    -408.0706754     t=   159064.0
Qu      40680 E=     -409.4807141717 steps=  894 RMS= 0.96621E-03 Markov E=    -408.0706754     t=   159067.3
Qu      40681 E=     -405.0527427134 steps=  466 RMS= 0.85100E-03 Markov E=    -409.4807142     t=   159068.7
Qu      40682 E=     -405.0527301326 steps=  431 RMS= 0.74925E-03 Markov E=    -409.4807142     t=   159069.9
Qu      40683 E=     -404.8118390871 steps=  499 RMS= 0.97852E-03 Markov E=    -409.4807142     t=   159071.4
Qu      40684 E=     -409.4807310198 steps=  425 RMS= 0.96761E-03 Markov E=    -409.4807142     t=   159072.6
Qu      40685 E=     -409.4807575831 steps=  410 RMS= 0.63997E-03 Markov E=    -409.4807310     t=   159073.8
Qu      40686 E=     -409.4806726749 steps=  378 RMS= 0.95256E-03 Markov E=    -409.4807576     t=   159074.8
Qu      40687 E=     -390.0529108518 steps=  628 RMS= 0.69795E-03 Markov E=    -409.4806727     t=   159076.8
Qu      40688 E=     -409.4807433353 steps=  413 RMS= 0.97982E-03 Markov E=    -409.4806727     t=   159078.0
Qu      40689 E=     -404.8118759937 steps=  577 RMS= 0.88242E-03 Markov E=    -409.4807433     t=   159079.8
Qu      40690 E=     -409.4807541512 steps=  394 RMS= 0.89022E-03 Markov E=    -409.4807433     t=   159080.9
Qu      40691 E=     -385.7406502410 steps=  759 RMS= 0.83908E-03 Markov E=    -409.4807542     t=   159083.5
Qu      40692 E=     -408.5791074749 steps=  467 RMS= 0.90835E-03 Markov E=    -409.4807542     t=   159084.9
Qu      40693 E=     -404.8118665624 steps=  642 RMS= 0.73120E-03 Markov E=    -409.4807542     t=   159087.0
Qu      40694 E=     -388.7122066664 steps=  529 RMS= 0.94630E-03 Markov E=    -409.4807542     t=   159088.7
Qu      40695 E=     -409.4807272676 steps=  405 RMS= 0.98212E-03 Markov E=    -409.4807542     t=   159089.8
Qu      40696 E=     -408.5790930063 steps=  459 RMS= 0.81517E-03 Markov E=    -409.4807273     t=   159091.1
Qu      40697 E=     -408.5789390381 steps=  366 RMS= 0.98059E-03 Markov E=    -408.5790930     t=   159092.1
Qu      40698 E=     -405.3655203981 steps=  506 RMS= 0.96966E-03 Markov E=    -408.5789390     t=   159093.6
Qu      40699 E=     -408.5790900374 steps=  445 RMS= 0.91565E-03 Markov E=    -408.5789390     t=   159094.9
Qu      40700 E=     -405.3655142830 steps=  598 RMS= 0.80721E-03 Markov E=    -408.5790900     t=   159096.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      40701 E=     -408.5790969192 steps=  398 RMS= 0.94144E-03 Markov E=    -408.5790900     t=   159098.0
Qu      40702 E=     -408.5790962962 steps=  525 RMS= 0.95194E-03 Markov E=    -408.5790969     t=   159099.7
Qu      40703 E=     -397.0218233169 steps=  584 RMS= 0.98158E-03 Markov E=    -408.5790963     t=   159101.5
Qu      40704 E=     -408.5791086936 steps=  424 RMS= 0.95976E-03 Markov E=    -408.5790963     t=   159102.7
Qu      40705 E=     -405.3655410747 steps=  483 RMS= 0.91783E-03 Markov E=    -408.5791087     t=   159104.2
Qu      40706 E=     -408.5790825426 steps=  638 RMS= 0.83347E-03 Markov E=    -408.5791087     t=   159106.3
Qu      40707 E=     -405.3655124441 steps=  492 RMS= 0.88490E-03 Markov E=    -408.5790825     t=   159107.8
Qu      40708 E=     -405.3654597659 steps=  691 RMS= 0.89010E-03 Markov E=    -408.5790825     t=   159110.1
Qu      40709 E=     -405.3655411384 steps=  470 RMS= 0.91961E-03 Markov E=    -408.5790825     t=   159111.5
Qu      40710 E=     -405.3653696791 steps=  684 RMS= 0.87263E-03 Markov E=    -408.5790825     t=   159113.8
Qu      40711 E=     -405.0131701966 steps=  788 RMS= 0.70587E-03 Markov E=    -408.5790825     t=   159116.6
Qu      40712 E=     -391.5704019528 steps=  368 RMS= 0.93793E-03 Markov E=    -405.0131702     t=   159117.5
Qu      40713 E=     -397.0224491881 steps=  595 RMS= 0.70203E-03 Markov E=    -405.0131702     t=   159119.4
Qu      40714 E=     -405.0131638818 steps=  410 RMS= 0.94190E-03 Markov E=    -405.0131702     t=   159120.6
Qu      40715 E=     -392.4525778520 steps=  632 RMS= 0.99618E-03 Markov E=    -405.0131639     t=   159122.6
Qu      40716 E=     -405.0131503644 steps=  383 RMS= 0.82345E-03 Markov E=    -405.0131639     t=   159123.7
Qu      40717 E=     -405.0135129642 steps=  556 RMS= 0.86708E-03 Markov E=    -405.0131504     t=   159125.4
Qu      40718 E=     -405.0132162322 steps=  694 RMS= 0.71856E-03 Markov E=    -405.0135130     t=   159127.8
Qu      40719 E=     -405.0132087424 steps=  408 RMS= 0.87015E-03 Markov E=    -405.0132162     t=   159128.9
Qu      40720 E=     -397.2415977855 steps=  568 RMS= 0.87574E-03 Markov E=    -405.0132087     t=   159130.7
Qu      40721 E=     -405.0132105484 steps=  515 RMS= 0.80658E-03 Markov E=    -405.0132087     t=   159132.2
Qu      40722 E=     -402.3675243840 steps=  593 RMS= 0.95640E-03 Markov E=    -405.0132105     t=   159134.1
Qu      40723 E=     -405.0131789575 steps=  369 RMS= 0.89886E-03 Markov E=    -405.0132105     t=   159135.1
Qu      40724 E=     -395.7542496739 steps=  792 RMS= 0.88164E-03 Markov E=    -405.0131790     t=   159138.0
Qu      40725 E=     -400.8325929943 steps=  426 RMS= 0.85118E-03 Markov E=    -405.0131790     t=   159139.2
Qu      40726 E=     -405.0146203620 steps=  751 RMS= 0.93494E-03 Markov E=    -405.0131790     t=   159141.7
Qu      40727 E=     -405.0131494128 steps=  312 RMS= 0.89528E-03 Markov E=    -405.0146204     t=   159142.5
Qu      40728 E=     -405.0131736803 steps=  382 RMS= 0.80135E-03 Markov E=    -405.0131494     t=   159143.6
Qu      40729 E=     -405.0132094053 steps=  365 RMS= 0.78596E-03 Markov E=    -405.0131737     t=   159144.5
Qu      40730 E=     -408.8966429944 steps=  590 RMS= 0.93474E-03 Markov E=    -405.0132094     t=   159146.5
Qu      40731 E=     -396.2295575413 steps=  620 RMS= 0.72897E-03 Markov E=    -408.8966430     t=   159148.5
Qu      40732 E=     -405.0131465340 steps=  643 RMS= 0.84778E-03 Markov E=    -408.8966430     t=   159150.6
Qu      40733 E=     -405.0121640832 steps=  587 RMS= 0.98577E-03 Markov E=    -405.0131465     t=   159152.5
Qu      40734 E=     -405.0131269645 steps=  688 RMS= 0.90100E-03 Markov E=    -405.0121641     t=   159154.9
Qu      40735 E=     -405.0131978337 steps=  784 RMS= 0.71099E-03 Markov E=    -405.0131270     t=   159157.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40736  did not converge
Qu      40736 E=     -399.6414684745 steps=  991 RMS=  70.808     Markov E=    -405.0131978     t=   159161.2
Qu      40737 E=     -405.0131775892 steps=  455 RMS= 0.93952E-03 Markov E=    -405.0131978     t=   159162.6
Qu      40738 E=     -405.0131006174 steps=  472 RMS= 0.83553E-03 Markov E=    -405.0131776     t=   159164.0
Qu      40739 E=     -405.0131831168 steps=  313 RMS= 0.93476E-03 Markov E=    -405.0131006     t=   159164.7
Qu      40740 E=     -405.0131966495 steps=  427 RMS= 0.70201E-03 Markov E=    -405.0131831     t=   159165.9
Qu      40741 E=     -377.2537758335 steps=  651 RMS= 0.71527E-03 Markov E=    -405.0131966     t=   159168.1
Qu      40742 E=     -401.2161399308 steps=  604 RMS= 0.82616E-03 Markov E=    -405.0131966     t=   159170.0
Qu      40743 E=     -401.8298763654 steps=  472 RMS= 0.71311E-03 Markov E=    -405.0131966     t=   159171.4
Qu      40744 E=     -405.0131714987 steps=  462 RMS= 0.88908E-03 Markov E=    -405.0131966     t=   159172.8
Qu      40745 E=     -400.2924142786 steps=  462 RMS= 0.87030E-03 Markov E=    -405.0131715     t=   159174.1
WARNING - Quench   40746  did not converge
Qu      40746 E=   971913.9997569122 steps=10000 RMS= 0.95680     Markov E=    -405.0131715     t=   159218.3
Qu      40747 E=     -401.7671463702 steps=  491 RMS= 0.93837E-03 Markov E=    -405.0131715     t=   159219.8
Qu      40748 E=     -405.0132105080 steps=  513 RMS= 0.86705E-03 Markov E=    -405.0131715     t=   159221.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40749  did not converge
Qu      40749 E=     -389.3107062722 steps=  995 RMS= 0.39583E-02 Markov E=    -405.0132105     t=   159225.0
Qu      40750 E=     -408.8966381201 steps=  395 RMS= 0.92425E-03 Markov E=    -405.0132105     t=   159226.1
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      40751 E=     -405.0130344860 steps=  613 RMS= 0.93922E-03 Markov E=    -408.8966381     t=   159228.0
Qu      40752 E=     -405.0131962325 steps=  467 RMS= 0.93637E-03 Markov E=    -408.8966381     t=   159229.4
Qu      40753 E=     -405.0132091262 steps=  431 RMS= 0.90672E-03 Markov E=    -408.8966381     t=   159230.6
Qu      40754 E=     -408.8966286690 steps=  356 RMS= 0.85093E-03 Markov E=    -408.8966381     t=   159231.6
Qu      40755 E=     -383.6628714531 steps=  576 RMS= 0.67813E-03 Markov E=    -408.8966287     t=   159233.4
Qu      40756 E=     -392.4532149134 steps=  692 RMS= 0.57891E-03 Markov E=    -408.8966287     t=   159235.8
Qu      40757 E=     -405.0132097190 steps=  431 RMS= 0.77013E-03 Markov E=    -408.8966287     t=   159237.0
Qu      40758 E=     -408.8966260471 steps=  297 RMS= 0.88943E-03 Markov E=    -408.8966287     t=   159237.7
Qu      40759 E=     -405.0132046441 steps=  422 RMS= 0.94623E-03 Markov E=    -408.8966260     t=   159238.9
Qu      40760 E=     -405.0132043430 steps=  474 RMS= 0.91315E-03 Markov E=    -408.8966260     t=   159240.3
Qu      40761 E=     -388.3032294121 steps=  864 RMS= 0.91310E-03 Markov E=    -408.8966260     t=   159243.4
Qu      40762 E=     -393.8790892184 steps=  534 RMS= 0.98070E-03 Markov E=    -408.8966260     t=   159245.0
Qu      40763 E=     -399.2052071859 steps=  694 RMS= 0.93322E-03 Markov E=    -408.8966260     t=   159247.4
Qu      40764 E=     -397.5830314901 steps=  526 RMS= 0.88415E-03 Markov E=    -408.8966260     t=   159249.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40765  did not converge
Qu      40765 E=   557867.2000072240 steps= 4901 RMS= 0.72502E-02 Markov E=    -408.8966260     t=   159271.0
Qu      40766 E=     -392.5829123651 steps=  989 RMS= 0.77571E-03 Markov E=    -408.8966260     t=   159274.6
Qu      40767 E=     -402.0875433837 steps=  429 RMS= 0.81084E-03 Markov E=    -408.8966260     t=   159275.8
Qu      40768 E=     -405.0131983129 steps=  448 RMS= 0.99284E-03 Markov E=    -408.8966260     t=   159277.1
Qu      40769 E=     -384.6690465294 steps=  490 RMS= 0.94041E-03 Markov E=    -408.8966260     t=   159278.6
Qu      40770 E=     -408.5791083115 steps=  598 RMS= 0.97275E-03 Markov E=    -408.8966260     t=   159280.5
Qu      40771 E=     -397.5410502784 steps=  570 RMS= 0.93216E-03 Markov E=    -408.5791083     t=   159282.3
Qu      40772 E=     -408.8966483729 steps=  453 RMS= 0.72232E-03 Markov E=    -408.5791083     t=   159283.6
Qu      40773 E=     -405.0132113765 steps=  442 RMS= 0.74005E-03 Markov E=    -408.8966484     t=   159284.9
Qu      40774 E=     -405.0132116733 steps=  462 RMS= 0.91218E-03 Markov E=    -408.8966484     t=   159286.2
Qu      40775 E=     -405.0132042935 steps=  524 RMS= 0.98836E-03 Markov E=    -405.0132117     t=   159287.9
Qu      40776 E=     -383.0183222288 steps=  896 RMS= 0.99021E-03 Markov E=    -405.0132043     t=   159291.1
Qu      40777 E=     -405.0131974949 steps=  407 RMS= 0.86471E-03 Markov E=    -405.0132043     t=   159292.3
Qu      40778 E=     -405.0131096700 steps=  753 RMS= 0.82398E-03 Markov E=    -405.0131975     t=   159294.9
Qu      40779 E=     -405.0131983047 steps=  305 RMS= 0.78639E-03 Markov E=    -405.0131097     t=   159295.7
Qu      40780 E=     -405.0131970351 steps=  340 RMS= 0.96205E-03 Markov E=    -405.0131983     t=   159296.6
Qu      40781 E=     -401.2147018675 steps=  508 RMS= 0.99588E-03 Markov E=    -405.0131970     t=   159298.1
Qu      40782 E=     -396.8330683660 steps=  395 RMS= 0.89358E-03 Markov E=    -405.0131970     t=   159299.2
Qu      40783 E=     -405.0132112756 steps=  453 RMS= 0.83063E-03 Markov E=    -405.0131970     t=   159300.5
Qu      40784 E=     -393.8585499381 steps=  608 RMS= 0.99784E-03 Markov E=    -405.0132113     t=   159302.5
Qu      40785 E=     -405.0131926756 steps=  358 RMS= 0.61427E-03 Markov E=    -405.0132113     t=   159303.4
Qu      40786 E=     -408.8966431749 steps=  596 RMS= 0.95732E-03 Markov E=    -405.0131927     t=   159305.4
Qu      40787 E=     -391.9203353467 steps=  601 RMS= 0.85547E-03 Markov E=    -408.8966432     t=   159307.3
Qu      40788 E=     -407.3188318968 steps=  376 RMS= 0.76297E-03 Markov E=    -408.8966432     t=   159308.3
Qu      40789 E=     -387.7774245643 steps=  503 RMS= 0.76764E-03 Markov E=    -408.8966432     t=   159309.8
Qu      40790 E=     -408.8966308930 steps=  341 RMS= 0.94913E-03 Markov E=    -408.8966432     t=   159310.7
Qu      40791 E=     2975.2469500299 steps=  726 RMS= 0.96825E-03 Markov E=    -408.8966309     t=   159313.2
Qu      40792 E=     -391.9203475642 steps=  554 RMS= 0.89249E-03 Markov E=    -408.8966309     t=   159314.9
Qu      40793 E=     -405.0132083836 steps=  499 RMS= 0.93332E-03 Markov E=    -408.8966309     t=   159316.4
Qu      40794 E=     -405.0131420155 steps=  633 RMS= 0.98367E-03 Markov E=    -405.0132084     t=   159318.5
Qu      40795 E=     -401.2146754494 steps=  368 RMS= 0.97317E-03 Markov E=    -405.0131420     t=   159319.5
Qu      40796 E=     -405.0132136161 steps=  611 RMS= 0.75968E-03 Markov E=    -405.0131420     t=   159321.5
Qu      40797 E=     -408.9318111139 steps=  678 RMS= 0.93458E-03 Markov E=    -405.0132136     t=   159323.8
Qu      40798 E=     -408.8966195946 steps=  298 RMS= 0.93280E-03 Markov E=    -408.9318111     t=   159324.5
Qu      40799 E=     -405.0272405586 steps=  623 RMS= 0.88941E-03 Markov E=    -408.8966196     t=   159326.5
Qu      40800 E=     -405.0132173317 steps=  510 RMS= 0.58214E-03 Markov E=    -408.8966196     t=   159328.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      40801 E=     -405.0166708541 steps=  481 RMS= 0.97467E-03 Markov E=    -408.8966196     t=   159329.6
Qu      40802 E=     -395.0384774984 steps=  434 RMS= 0.90247E-03 Markov E=    -408.8966196     t=   159330.8
Qu      40803 E=     -396.2295653914 steps=  524 RMS= 0.84619E-03 Markov E=    -408.8966196     t=   159332.4
Qu      40804 E=     -405.0132174612 steps=  799 RMS= 0.53728E-03 Markov E=    -408.8966196     t=   159335.2
Qu      40805 E=     -405.0316751894 steps=  481 RMS= 0.93667E-03 Markov E=    -408.8966196     t=   159336.7
Qu      40806 E=     -405.0132086714 steps=  493 RMS= 0.88822E-03 Markov E=    -408.8966196     t=   159338.1
Qu      40807 E=     -400.3608351006 steps=  351 RMS= 0.84388E-03 Markov E=    -408.8966196     t=   159339.1
Qu      40808 E=     -392.1573357413 steps=  698 RMS= 0.97675E-03 Markov E=    -408.8966196     t=   159341.4
Qu      40809 E=     -396.7541766160 steps=  604 RMS= 0.88520E-03 Markov E=    -408.8966196     t=   159343.3
Qu      40810 E=     -405.0132054943 steps=  418 RMS= 0.77210E-03 Markov E=    -408.8966196     t=   159344.5
Qu      40811 E=     -405.0132132863 steps=  511 RMS= 0.73650E-03 Markov E=    -408.8966196     t=   159346.1
Qu      40812 E=     -405.0132102493 steps=  469 RMS= 0.77066E-03 Markov E=    -408.8966196     t=   159347.4
Qu      40813 E=     -405.0132073934 steps=  471 RMS= 0.81129E-03 Markov E=    -408.8966196     t=   159348.8
Qu      40814 E=     -408.8966426169 steps=  389 RMS= 0.98883E-03 Markov E=    -408.8966196     t=   159349.9
Qu      40815 E=     -400.9878471199 steps=  564 RMS= 0.79758E-03 Markov E=    -408.8966426     t=   159351.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40816  did not converge
Qu      40816 E=   418582.1273916544 steps= 8844 RMS= 0.30356E-02 Markov E=    -408.8966426     t=   159391.5
Qu      40817 E=     -396.8330671579 steps=  358 RMS= 0.76437E-03 Markov E=    -408.8966426     t=   159392.5
Qu      40818 E=     -397.8702854695 steps=  606 RMS= 0.88188E-03 Markov E=    -408.8966426     t=   159394.4
Qu      40819 E=     -405.0132149449 steps=  511 RMS= 0.62648E-03 Markov E=    -408.8966426     t=   159395.9
Qu      40820 E=     -408.8966351558 steps=  338 RMS= 0.85597E-03 Markov E=    -408.8966426     t=   159396.8
Qu      40821 E=     -408.5791071126 steps=  510 RMS= 0.91999E-03 Markov E=    -408.8966352     t=   159398.4
Qu      40822 E=     -398.3393099545 steps=  527 RMS= 0.97997E-03 Markov E=    -408.5791071     t=   159400.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40823  did not converge
Qu      40823 E=  1014861.8082679280 steps= 6628 RMS= 0.81529E-02 Markov E=    -408.5791071     t=   159429.8
Qu      40824 E=     -405.3653126359 steps=  724 RMS= 0.72203E-03 Markov E=    -408.5791071     t=   159432.3
Qu      40825 E=     -408.5790844878 steps=  367 RMS= 0.92756E-03 Markov E=    -408.5791071     t=   159433.2
Qu      40826 E=     -393.8430212972 steps=  687 RMS= 0.64909E-03 Markov E=    -408.5790845     t=   159435.5
Qu      40827 E=     -405.3635594865 steps=  692 RMS= 0.96139E-03 Markov E=    -408.5790845     t=   159437.9
Qu      40828 E=     -405.3655195974 steps=  587 RMS= 0.80683E-03 Markov E=    -405.3635595     t=   159439.8
Qu      40829 E=     -405.3655220839 steps=  435 RMS= 0.84740E-03 Markov E=    -405.3655196     t=   159441.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40830  did not converge
Qu      40830 E=   919922.0244601812 steps= 9245 RMS= 0.52815E-02 Markov E=    -405.3655221     t=   159482.6
Qu      40831 E=     -392.0305813967 steps=  598 RMS= 0.83497E-03 Markov E=    -405.3655221     t=   159484.6
Qu      40832 E=     -391.1039941921 steps=  582 RMS= 0.86749E-03 Markov E=    -405.3655221     t=   159486.4
Qu      40833 E=     -405.3655326599 steps=  453 RMS= 0.99793E-03 Markov E=    -405.3655221     t=   159487.7
Qu      40834 E=     -405.3655415132 steps=  694 RMS= 0.82556E-03 Markov E=    -405.3655327     t=   159490.1
Qu      40835 E=     -405.3655329756 steps=  737 RMS= 0.91677E-03 Markov E=    -405.3655415     t=   159492.6
Qu      40836 E=     -403.8720260091 steps=  823 RMS= 0.74125E-03 Markov E=    -405.3655330     t=   159495.5
Qu      40837 E=     -403.8600380058 steps=  440 RMS= 0.96541E-03 Markov E=    -403.8720260     t=   159496.8
Qu      40838 E=     2090.7412641418 steps=  531 RMS= 0.65906E-03 Markov E=    -403.8600380     t=   159498.5
Qu      40839 E=   147606.7813908133 steps= 5904 RMS= 0.68621E-03 Markov E=    -403.8600380     t=   159524.7
Qu      40840 E=     -403.8600768319 steps=  529 RMS= 0.75166E-03 Markov E=    -403.8600380     t=   159526.3
Qu      40841 E=     -403.8643375070 steps=  589 RMS= 0.92716E-03 Markov E=    -403.8600768     t=   159528.2
Qu      40842 E=     3280.9702760500 steps=  877 RMS= 0.97332E-03 Markov E=    -403.8643375     t=   159531.3
Qu      40843 E=     -402.4391225272 steps=  604 RMS= 0.83600E-03 Markov E=    -403.8643375     t=   159533.3
Qu      40844 E=     -403.8600682422 steps=  339 RMS= 0.89054E-03 Markov E=    -403.8643375     t=   159534.2
Qu      40845 E=     -399.6337236322 steps=  493 RMS= 0.70954E-03 Markov E=    -403.8600682     t=   159535.6
Qu      40846 E=     -404.5164615859 steps=  428 RMS= 0.99352E-03 Markov E=    -399.6337236     t=   159536.8
Qu      40847 E=     -394.1125072469 steps=  465 RMS= 0.90439E-03 Markov E=    -404.5164616     t=   159538.2
Qu      40848 E=     -404.5164736860 steps=  386 RMS= 0.80846E-03 Markov E=    -404.5164616     t=   159539.2
Qu      40849 E=     -404.5174874515 steps=  717 RMS= 0.80721E-03 Markov E=    -404.5164737     t=   159541.7
Qu      40850 E=     -404.5164618603 steps=  386 RMS= 0.76125E-03 Markov E=    -404.5174875     t=   159542.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      40851 E=     -404.5164374435 steps=  531 RMS= 0.95584E-03 Markov E=    -404.5164619     t=   159544.4
Qu      40852 E=     -391.7457871935 steps=  789 RMS= 0.99335E-03 Markov E=    -404.5164374     t=   159547.2
Qu      40853 E=     -404.5164657866 steps=  531 RMS= 0.92103E-03 Markov E=    -404.5164374     t=   159548.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40854  did not converge
Qu      40854 E=   407363.3732440057 steps= 8406 RMS= 0.28065E-02 Markov E=    -404.5164658     t=   159587.1
Qu      40855 E=     -404.5164609761 steps=  501 RMS= 0.96834E-03 Markov E=    -404.5164658     t=   159588.6
Qu      40856 E=     -399.6986841035 steps=  574 RMS= 0.82570E-03 Markov E=    -404.5164610     t=   159590.8
Qu      40857 E=     -404.5164176201 steps=  371 RMS= 0.88012E-03 Markov E=    -404.5164610     t=   159591.9
Qu      40858 E=     -404.5164787831 steps=  412 RMS= 0.97485E-03 Markov E=    -404.5164176     t=   159593.2
Qu      40859 E=     -404.5164700595 steps=  412 RMS= 0.83408E-03 Markov E=    -404.5164788     t=   159594.5
Qu      40860 E=     -404.5164649273 steps=  430 RMS= 0.98164E-03 Markov E=    -404.5164701     t=   159595.9
Qu      40861 E=     -401.6190537499 steps=  348 RMS= 0.95660E-03 Markov E=    -404.5164649     t=   159596.9
Qu      40862 E=     -404.5165080954 steps=  688 RMS= 0.78292E-03 Markov E=    -404.5164649     t=   159599.7
Qu      40863 E=     -393.5182917758 steps=  487 RMS= 0.91857E-03 Markov E=    -404.5165081     t=   159601.4
Qu      40864 E=     -392.2921664830 steps=  494 RMS= 0.79944E-03 Markov E=    -404.5165081     t=   159603.1
Qu      40865 E=     -404.5164686007 steps=  478 RMS= 0.75241E-03 Markov E=    -404.5165081     t=   159604.7
Qu      40866 E=     -394.6467371330 steps=  500 RMS= 0.86977E-03 Markov E=    -404.5164686     t=   159606.5
Qu      40867 E=     -404.5164275767 steps=  443 RMS= 0.99521E-03 Markov E=    -404.5164686     t=   159607.9
Qu      40868 E=     -403.8634022594 steps=  549 RMS= 0.78545E-03 Markov E=    -404.5164276     t=   159610.0
Qu      40869 E=     -395.0847388561 steps=  901 RMS= 0.79856E-03 Markov E=    -404.5164276     t=   159614.1
Qu      40870 E=     -389.5136984407 steps=  600 RMS= 0.86173E-03 Markov E=    -404.5164276     t=   159616.4
Qu      40871 E=     -404.3366835924 steps=  403 RMS= 0.82147E-03 Markov E=    -404.5164276     t=   159617.7
Qu      40872 E=     -404.3366711023 steps=  376 RMS= 0.92581E-03 Markov E=    -404.3366836     t=   159618.8
Qu      40873 E=     -404.5164779164 steps=  518 RMS= 0.71933E-03 Markov E=    -404.3366711     t=   159620.7
Qu      40874 E=     -391.4220741154 steps=  673 RMS= 0.97657E-03 Markov E=    -404.5164779     t=   159623.5
Qu      40875 E=     -386.0241836720 steps=  558 RMS= 0.98674E-03 Markov E=    -404.5164779     t=   159625.5
Qu      40876 E=     -398.2744761559 steps=  494 RMS= 0.93303E-03 Markov E=    -404.5164779     t=   159627.3
Qu      40877 E=     -404.5164434279 steps=  496 RMS= 0.99798E-03 Markov E=    -404.5164779     t=   159629.1
Qu      40878 E=     -404.5164715212 steps=  551 RMS= 0.68443E-03 Markov E=    -404.5164434     t=   159631.1
Qu      40879 E=     -404.5164692641 steps=  431 RMS= 0.88808E-03 Markov E=    -404.5164715     t=   159632.5
Qu      40880 E=     -404.5164747358 steps=  506 RMS= 0.70420E-03 Markov E=    -404.5164693     t=   159634.3
Qu      40881 E=     2102.9055478773 steps=  630 RMS= 0.73532E-03 Markov E=    -404.5164747     t=   159636.8
Qu      40882 E=     -404.5164449115 steps=  488 RMS= 0.97100E-03 Markov E=    -404.5164747     t=   159638.5
Qu      40883 E=     -404.3366859815 steps=  423 RMS= 0.80233E-03 Markov E=    -404.5164449     t=   159639.8
Qu      40884 E=     -383.5050866242 steps=  814 RMS= 0.98750E-03 Markov E=    -404.3366860     t=   159643.2
Qu      40885 E=     -400.0070058965 steps=  346 RMS= 0.88298E-03 Markov E=    -404.3366860     t=   159644.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40886  did not converge
Qu      40886 E=   407363.3520897960 steps= 6475 RMS= 0.67632E-02 Markov E=    -404.3366860     t=   159680.9
Qu      40887 E=     -399.7128435079 steps=  585 RMS= 0.94845E-03 Markov E=    -404.3366860     t=   159683.1
Qu      40888 E=     -404.3366624013 steps=  275 RMS= 0.70211E-03 Markov E=    -404.3366860     t=   159683.8
Qu      40889 E=     -397.9871415506 steps=  359 RMS= 0.95817E-03 Markov E=    -404.3366624     t=   159684.9
Qu      40890 E=     -404.5163904326 steps=  469 RMS= 0.97329E-03 Markov E=    -404.3366624     t=   159686.5
Qu      40891 E=     -395.0847161008 steps=  679 RMS= 0.95913E-03 Markov E=    -404.5163904     t=   159689.2
Qu      40892 E=     -404.5164643234 steps=  645 RMS= 0.66762E-03 Markov E=    -404.5163904     t=   159691.8
WARNING - Quench   40893  did not converge
Qu      40893 E=   940256.0696829815 steps=10000 RMS= 0.57526     Markov E=    -404.5164643     t=   159749.2
Qu      40894 E=     -404.5164447967 steps=  676 RMS= 0.70173E-03 Markov E=    -404.5164643     t=   159751.9
Qu      40895 E=     -384.7931999026 steps=  535 RMS= 0.68971E-03 Markov E=    -404.5164448     t=   159754.0
Qu      40896 E=     -404.5164309435 steps=  270 RMS= 0.86004E-03 Markov E=    -404.5164448     t=   159754.7
Qu      40897 E=     -404.5164318240 steps=  410 RMS= 0.88326E-03 Markov E=    -404.5164309     t=   159756.0
Qu      40898 E=     -391.8397377962 steps=  525 RMS= 0.86066E-03 Markov E=    -404.5164318     t=   159757.9
Qu      40899 E=     -404.5281532712 steps=  637 RMS= 0.88490E-03 Markov E=    -404.5164318     t=   159760.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40900  did not converge
Qu      40900 E=   407369.6135484980 steps= 5535 RMS= 0.15215E-01 Markov E=    -404.5281533     t=   159791.9
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      40901 E=     -393.1733599852 steps=  890 RMS= 0.96187E-03 Markov E=    -404.5281533     t=   159795.8
Qu      40902 E=     -404.5164603949 steps=  373 RMS= 0.76352E-03 Markov E=    -404.5281533     t=   159796.9
Qu      40903 E=     -404.5164688340 steps=  582 RMS= 0.98528E-03 Markov E=    -404.5164604     t=   159799.2
Qu      40904 E=     -408.6043378235 steps=  494 RMS= 0.92346E-03 Markov E=    -404.5164688     t=   159800.9
Qu      40905 E=     -386.4179430402 steps=  611 RMS= 0.86952E-03 Markov E=    -408.6043378     t=   159803.1
Qu      40906 E=     -395.7404514025 steps=  444 RMS= 0.84022E-03 Markov E=    -408.6043378     t=   159804.6
Qu      40907 E=     -408.6043316649 steps=  416 RMS= 0.93477E-03 Markov E=    -408.6043378     t=   159805.9
Qu      40908 E=     -384.2941396368 steps=  517 RMS= 0.92260E-03 Markov E=    -408.6043317     t=   159807.7
Qu      40909 E=     -404.4331212633 steps=  477 RMS= 0.75236E-03 Markov E=    -408.6043317     t=   159809.4
WARNING - Quench   40910  did not converge
Qu      40910 E=  1488104.4822371100 steps=10000 RMS= 0.26289E-01 Markov E=    -408.6043317     t=   159866.4
Qu      40911 E=     -406.2463465696 steps=  384 RMS= 0.96102E-03 Markov E=    -408.6043317     t=   159867.5
Qu      40912 E=     2973.8404966404 steps=  797 RMS= 0.67759E-03 Markov E=    -408.6043317     t=   159871.0
Qu      40913 E=     -394.1049095314 steps=  803 RMS= 0.99599E-03 Markov E=    -408.6043317     t=   159874.5
Qu      40914 E=     -404.4331309626 steps=  423 RMS= 0.78322E-03 Markov E=    -408.6043317     t=   159875.8
Qu      40915 E=     -402.1785784624 steps=  450 RMS= 0.91208E-03 Markov E=    -408.6043317     t=   159877.3
Qu      40916 E=     -404.4331261992 steps=  419 RMS= 0.95063E-03 Markov E=    -408.6043317     t=   159878.7
Qu      40917 E=     -404.1928281632 steps=  675 RMS= 0.94347E-03 Markov E=    -408.6043317     t=   159881.4
Qu      40918 E=     -408.5878855291 steps=  347 RMS= 0.92568E-03 Markov E=    -408.6043317     t=   159882.4
Qu      40919 E=     -408.5879030986 steps=  340 RMS= 0.89149E-03 Markov E=    -408.5878855     t=   159883.3
Qu      40920 E=     -398.4897362447 steps=  486 RMS= 0.84821E-03 Markov E=    -408.5879031     t=   159885.0
WARNING - Quench   40921  did not converge
Qu      40921 E=   919923.4396790467 steps=10000 RMS= 0.34631E-01 Markov E=    -408.5879031     t=   159941.6
Qu      40922 E=     -395.2023161498 steps=  502 RMS= 0.73785E-03 Markov E=    -408.5879031     t=   159943.4
Qu      40923 E=     -408.5879123276 steps=  476 RMS= 0.98150E-03 Markov E=    -408.5879031     t=   159945.0
Qu      40924 E=     -389.1209438950 steps=  812 RMS= 0.98211E-03 Markov E=    -408.5879123     t=   159948.4
Qu      40925 E=     -396.9955689948 steps=  655 RMS= 0.93719E-03 Markov E=    -408.5879123     t=   159951.0
Qu      40926 E=     -392.3941829712 steps=  407 RMS= 0.78582E-03 Markov E=    -408.5879123     t=   159952.3
Qu      40927 E=     -408.5878858881 steps=  431 RMS= 0.85835E-03 Markov E=    -408.5879123     t=   159953.7
Qu      40928 E=     -404.4331285354 steps=  467 RMS= 0.77639E-03 Markov E=    -408.5878859     t=   159955.2
Qu      40929 E=     -404.0371741835 steps=  402 RMS= 0.71357E-03 Markov E=    -408.5878859     t=   159956.4
Qu      40930 E=     -404.5318485255 steps=  611 RMS= 0.94211E-03 Markov E=    -408.5878859     t=   159958.8
Qu      40931 E=     -381.2773364629 steps=  724 RMS= 0.91858E-03 Markov E=    -408.5878859     t=   159961.8
Qu      40932 E=     -408.5879144619 steps=  454 RMS= 0.93055E-03 Markov E=    -408.5878859     t=   159963.2
Qu      40933 E=     -400.5677100863 steps=  847 RMS= 0.84048E-03 Markov E=    -408.5879145     t=   159966.9
Qu      40934 E=     -408.5878834292 steps=  378 RMS= 0.96456E-03 Markov E=    -408.5879145     t=   159968.1
Qu      40935 E=     -408.5879074704 steps=  371 RMS= 0.85786E-03 Markov E=    -408.5878834     t=   159969.2
Qu      40936 E=     -395.5771656604 steps=  565 RMS= 0.86819E-03 Markov E=    -408.5879075     t=   159971.2
Qu      40937 E=     -408.5878567937 steps=  308 RMS= 0.98942E-03 Markov E=    -408.5879075     t=   159972.1
Qu      40938 E=     -408.5879006306 steps=  384 RMS= 0.90714E-03 Markov E=    -408.5878568     t=   159973.2
Qu      40939 E=     3266.0700367112 steps=  736 RMS= 0.89527E-03 Markov E=    -408.5879006     t=   159976.3
Qu      40940 E=     -388.3753836594 steps=  426 RMS= 0.99259E-03 Markov E=    -408.5879006     t=   159977.7
Qu      40941 E=     -404.5201118289 steps=  660 RMS= 0.73233E-03 Markov E=    -408.5879006     t=   159980.3
Qu      40942 E=     -408.5878781530 steps=  526 RMS= 0.97976E-03 Markov E=    -408.5879006     t=   159982.2
Qu      40943 E=   147670.1415195899 steps= 4337 RMS= 0.87039E-03 Markov E=    -408.5878782     t=   160006.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40944  did not converge
Qu      40944 E=   418580.7357380664 steps= 7654 RMS= 0.44288E-02 Markov E=    -408.5878782     t=   160049.8
Qu      40945 E=     -397.1914127948 steps=  828 RMS= 0.89444E-03 Markov E=    -408.5878782     t=   160053.3
Qu      40946 E=     -406.3533020042 steps=  445 RMS= 0.84179E-03 Markov E=    -408.5878782     t=   160054.8
Qu      40947 E=     -404.5351330139 steps=  715 RMS= 0.89941E-03 Markov E=    -408.5878782     t=   160057.6
Qu      40948 E=     -392.7770479936 steps=  579 RMS= 0.92461E-03 Markov E=    -408.5878782     t=   160059.8
Qu      40949 E=     -404.5164701865 steps=  493 RMS= 0.93647E-03 Markov E=    -408.5878782     t=   160061.5
Qu      40950 E=     -402.7113004924 steps=  829 RMS= 0.74944E-03 Markov E=    -408.5878782     t=   160065.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      40951 E=   147602.1071668246 steps= 3789 RMS= 0.62082E-03 Markov E=    -408.5878782     t=   160086.0
Qu      40952 E=     -404.5164723814 steps=  531 RMS= 0.97234E-03 Markov E=    -408.5878782     t=   160088.0
Qu      40953 E=     -406.0259825993 steps=  376 RMS= 0.85152E-03 Markov E=    -408.5878782     t=   160089.1
Qu      40954 E=     -398.4897183438 steps=  423 RMS= 0.91260E-03 Markov E=    -408.5878782     t=   160090.5
Qu      40955 E=     -401.3992040736 steps=  398 RMS= 0.92394E-03 Markov E=    -408.5878782     t=   160091.7
Qu      40956 E=     -397.1914294526 steps=  859 RMS= 0.96597E-03 Markov E=    -408.5878782     t=   160095.6
Qu      40957 E=     -405.3655536292 steps=  510 RMS= 0.92832E-03 Markov E=    -408.5878782     t=   160097.4
Qu      40958 E=     -399.6345470989 steps=  690 RMS= 0.87116E-03 Markov E=    -408.5878782     t=   160100.2
Qu      40959 E=     -393.8667637517 steps=  447 RMS= 0.94380E-03 Markov E=    -408.5878782     t=   160101.7
Qu      40960 E=     -394.3426546022 steps=  445 RMS= 0.95710E-03 Markov E=    -408.5878782     t=   160103.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40961  did not converge
Qu      40961 E=   147670.9109340858 steps= 3899 RMS= 0.21475E-02 Markov E=    -408.5878782     t=   160125.3
Qu      40962 E=     -404.5315670704 steps=  563 RMS= 0.95226E-03 Markov E=    -408.5878782     t=   160127.4
Qu      40963 E=     -408.5879069672 steps=  297 RMS= 0.81290E-03 Markov E=    -408.5878782     t=   160128.2
Qu      40964 E=     2978.6296175360 steps=  531 RMS= 0.76421E-03 Markov E=    -408.5879070     t=   160130.1
Qu      40965 E=     -404.5164586777 steps=  659 RMS= 0.58270E-03 Markov E=    -408.5879070     t=   160132.6
Qu      40966 E=     -404.5164604710 steps=  394 RMS= 0.96629E-03 Markov E=    -408.5879070     t=   160133.8
Qu      40967 E=     -404.5164533949 steps=  413 RMS= 0.82346E-03 Markov E=    -408.5879070     t=   160135.2
Qu      40968 E=   147613.8599562375 steps= 3903 RMS= 0.80446E-03 Markov E=    -408.5879070     t=   160156.4
Qu      40969 E=     -380.9839386827 steps=  944 RMS= 0.80089E-03 Markov E=    -408.5879070     t=   160160.8
WARNING - Quench   40970  did not converge
Qu      40970 E=   966772.4435724815 steps=10000 RMS= 0.13776     Markov E=    -408.5879070     t=   160217.6
Qu      40971 E=     -404.5164764908 steps=  528 RMS= 0.76604E-03 Markov E=    -408.5879070     t=   160219.6
Qu      40972 E=     -404.5164770137 steps=  506 RMS= 0.93533E-03 Markov E=    -408.5879070     t=   160221.4
WARNING - Quench   40973  did not converge
Qu      40973 E=  1004214.5959145190 steps=10000 RMS=  2.0262     Markov E=    -408.5879070     t=   160278.7
Qu      40974 E=     -404.5164688229 steps=  465 RMS= 0.90768E-03 Markov E=    -408.5879070     t=   160280.2
Qu      40975 E=     -404.5164721500 steps=  504 RMS= 0.72942E-03 Markov E=    -408.5879070     t=   160282.0
Qu      40976 E=     -404.5318377884 steps=  497 RMS= 0.98381E-03 Markov E=    -408.5879070     t=   160283.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40977  did not converge
Qu      40977 E=   418153.9663589201 steps= 4826 RMS= 0.57385E-02 Markov E=    -408.5879070     t=   160310.9
Qu      40978 E=     -408.5878688670 steps=  260 RMS= 0.98684E-03 Markov E=    -408.5879070     t=   160311.6
Qu      40979 E=     -396.6703031856 steps= 1014 RMS= 0.69893E-03 Markov E=    -408.5878689     t=   160316.2
Qu      40980 E=     -408.5879096215 steps=  392 RMS= 0.87791E-03 Markov E=    -408.5878689     t=   160317.3
Qu      40981 E=     -400.1508412990 steps=  424 RMS= 0.91558E-03 Markov E=    -408.5879096     t=   160318.7
Qu      40982 E=     -404.1153871551 steps=  867 RMS= 0.81421E-03 Markov E=    -408.5879096     t=   160322.4
Qu      40983 E=     -404.1153511638 steps=  290 RMS= 0.91413E-03 Markov E=    -404.1153872     t=   160323.2
Qu      40984 E=     -404.1153681743 steps=  339 RMS= 0.95560E-03 Markov E=    -404.1153512     t=   160324.2
Qu      40985 E=     -397.9606128310 steps=  660 RMS= 0.98533E-03 Markov E=    -404.1153682     t=   160326.8
Qu      40986 E=     -397.7794899002 steps=  571 RMS= 0.99321E-03 Markov E=    -404.1153682     t=   160329.0
Qu      40987 E=     -404.1153612014 steps=  373 RMS= 0.86389E-03 Markov E=    -404.1153682     t=   160330.1
Qu      40988 E=     -388.9401958145 steps=  582 RMS= 0.84456E-03 Markov E=    -404.1153612     t=   160332.3
Qu      40989 E=     -396.7260052602 steps=  721 RMS= 0.85689E-03 Markov E=    -404.1153612     t=   160335.4
Qu      40990 E=     -404.1153715833 steps=  335 RMS= 0.92812E-03 Markov E=    -404.1153612     t=   160336.3
Qu      40991 E=     -404.1153838291 steps=  357 RMS= 0.70637E-03 Markov E=    -404.1153716     t=   160337.4
Qu      40992 E=     -397.7195953043 steps=  444 RMS= 0.96698E-03 Markov E=    -404.1153838     t=   160338.9
Qu      40993 E=     -392.8874650357 steps=  975 RMS= 0.90164E-03 Markov E=    -404.1153838     t=   160343.3
Qu      40994 E=     2969.5516641069 steps=  526 RMS= 0.96155E-03 Markov E=    -404.1153838     t=   160345.2
Qu      40995 E=     -381.0400321331 steps=  770 RMS= 0.99471E-03 Markov E=    -404.1153838     t=   160348.5
Qu      40996 E=     -396.7669430317 steps=  439 RMS= 0.70562E-03 Markov E=    -404.1153838     t=   160350.0
Qu      40997 E=     -396.7669284967 steps=  377 RMS= 0.96981E-03 Markov E=    -404.1153838     t=   160351.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   40998  did not converge
Qu      40998 E=   418586.0315970129 steps= 8260 RMS= 0.62476E-02 Markov E=    -404.1153838     t=   160397.9
Qu      40999 E=     -397.7794343551 steps=  429 RMS= 0.97069E-03 Markov E=    -404.1153838     t=   160399.2
Qu      41000 E=     -394.5383001882 steps=  417 RMS= 0.96906E-03 Markov E=    -404.1153838     t=   160400.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      41001 E=     -397.7194401494 steps=  444 RMS= 0.97166E-03 Markov E=    -404.1153838     t=   160402.1
Qu      41002 E=     -404.1153765658 steps=  625 RMS= 0.84757E-03 Markov E=    -404.1153838     t=   160404.5
Qu      41003 E=     -394.1942493089 steps=  435 RMS= 0.89322E-03 Markov E=    -404.1153766     t=   160405.9
Qu      41004 E=     -396.7668927387 steps=  429 RMS= 0.92286E-03 Markov E=    -404.1153766     t=   160407.2
Qu      41005 E=     -404.1153641290 steps=  321 RMS= 0.97563E-03 Markov E=    -404.1153766     t=   160408.1
Qu      41006 E=     -397.3968298511 steps=  454 RMS= 0.80063E-03 Markov E=    -404.1153641     t=   160409.6
Qu      41007 E=     -397.7795338286 steps=  430 RMS= 0.86901E-03 Markov E=    -404.1153641     t=   160411.0
Qu      41008 E=     -403.4254544754 steps=  883 RMS= 0.97477E-03 Markov E=    -404.1153641     t=   160414.7
Qu      41009 E=     -397.7795245683 steps=  555 RMS= 0.96452E-03 Markov E=    -403.4254545     t=   160416.8
Qu      41010 E=     -397.7795380274 steps=  517 RMS= 0.94847E-03 Markov E=    -403.4254545     t=   160418.6
Qu      41011 E=     -404.1153867391 steps=  523 RMS= 0.96129E-03 Markov E=    -403.4254545     t=   160420.5
Qu      41012 E=     2964.2968844259 steps=  700 RMS= 0.98351E-03 Markov E=    -404.1153867     t=   160423.4
Qu      41013 E=     -386.4347471291 steps=  675 RMS= 0.78226E-03 Markov E=    -404.1153867     t=   160426.1
Qu      41014 E=     -396.1448282125 steps=  620 RMS= 0.99670E-03 Markov E=    -404.1153867     t=   160428.6
Qu      41015 E=     -397.7194079428 steps=  408 RMS= 0.98462E-03 Markov E=    -404.1153867     t=   160429.9
Qu      41016 E=     -397.7795347869 steps=  637 RMS= 0.73449E-03 Markov E=    -404.1153867     t=   160432.5
Qu      41017 E=     -389.8221571459 steps= 1117 RMS= 0.91976E-03 Markov E=    -404.1153867     t=   160437.8
Qu      41018 E=     -397.7795128440 steps=  509 RMS= 0.83902E-03 Markov E=    -404.1153867     t=   160439.6
Qu      41019 E=     -404.1153723935 steps=  377 RMS= 0.91008E-03 Markov E=    -404.1153867     t=   160440.7
Qu      41020 E=     -388.5792295821 steps=  583 RMS= 0.76746E-03 Markov E=    -404.1153724     t=   160443.0
Qu      41021 E=     -406.2189818509 steps=  355 RMS= 0.98968E-03 Markov E=    -404.1153724     t=   160444.0
Qu      41022 E=     -398.9162548839 steps=  518 RMS= 0.83957E-03 Markov E=    -406.2189819     t=   160445.9
Qu      41023 E=     -406.2189612729 steps=  407 RMS= 0.92644E-03 Markov E=    -406.2189819     t=   160447.1
Qu      41024 E=     -406.2189864280 steps=  374 RMS= 0.68427E-03 Markov E=    -406.2189613     t=   160448.3
Qu      41025 E=     -406.2189515405 steps=  348 RMS= 0.92428E-03 Markov E=    -406.2189864     t=   160449.3
Qu      41026 E=     -406.2189607667 steps=  356 RMS= 0.96520E-03 Markov E=    -406.2189515     t=   160450.3
Qu      41027 E=     -398.9162401015 steps=  511 RMS= 0.87733E-03 Markov E=    -406.2189608     t=   160452.1
Qu      41028 E=     -398.9162199560 steps=  671 RMS= 0.83249E-03 Markov E=    -406.2189608     t=   160454.8
Qu      41029 E=     -398.9167776573 steps=  638 RMS= 0.98929E-03 Markov E=    -406.2189608     t=   160457.3
Qu      41030 E=     -406.2189615890 steps=  432 RMS= 0.95772E-03 Markov E=    -406.2189608     t=   160458.7
Qu      41031 E=     -406.2189545048 steps=  280 RMS= 0.94587E-03 Markov E=    -406.2189616     t=   160459.5
Qu      41032 E=     -398.9162590615 steps=  621 RMS= 0.86156E-03 Markov E=    -406.2189545     t=   160461.9
Qu      41033 E=     -387.0103357785 steps=  579 RMS= 0.93254E-03 Markov E=    -406.2189545     t=   160464.0
Qu      41034 E=     -398.2140281201 steps=  636 RMS= 0.70004E-03 Markov E=    -406.2189545     t=   160466.5
Qu      41035 E=     -396.1037595196 steps=  564 RMS= 0.86034E-03 Markov E=    -406.2189545     t=   160468.6
Qu      41036 E=     -393.9279026143 steps=  640 RMS= 0.88882E-03 Markov E=    -406.2189545     t=   160471.1
Qu      41037 E=     -390.1242504569 steps=  748 RMS= 0.74791E-03 Markov E=    -406.2189545     t=   160474.3
Qu      41038 E=     -398.9349662769 steps=  526 RMS= 0.98273E-03 Markov E=    -406.2189545     t=   160476.2
Qu      41039 E=     -394.3442496087 steps=  869 RMS= 0.98677E-03 Markov E=    -406.2189545     t=   160480.1
Qu      41040 E=     -385.9802334778 steps=  467 RMS= 0.96636E-03 Markov E=    -406.2189545     t=   160481.6
Qu      41041 E=     -406.2189816684 steps=  429 RMS= 0.96811E-03 Markov E=    -406.2189545     t=   160483.0
Qu      41042 E=     -406.2189851638 steps=  349 RMS= 0.97730E-03 Markov E=    -406.2189817     t=   160484.0
Qu      41043 E=     -398.9162586398 steps=  588 RMS= 0.84950E-03 Markov E=    -406.2189852     t=   160486.2
Qu      41044 E=     -398.9159580601 steps=  643 RMS= 0.99992E-03 Markov E=    -406.2189852     t=   160488.7
Qu      41045 E=     -406.2189727323 steps=  358 RMS= 0.91353E-03 Markov E=    -406.2189852     t=   160489.8
Qu      41046 E=     -395.9533422939 steps=  481 RMS= 0.98881E-03 Markov E=    -406.2189727     t=   160491.4
Qu      41047 E=     -395.9599849282 steps=  910 RMS= 0.88867E-03 Markov E=    -406.2189727     t=   160495.5
Qu      41048 E=     -402.4213687901 steps=  464 RMS= 0.73024E-03 Markov E=    -406.2189727     t=   160497.1
Qu      41049 E=     -398.9165498821 steps=  557 RMS= 0.94131E-03 Markov E=    -406.2189727     t=   160499.1
Qu      41050 E=     -402.4213641622 steps=  461 RMS= 0.93660E-03 Markov E=    -406.2189727     t=   160500.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41051  did not converge
Qu      41051 E=  1644854.7902938680 steps= 6802 RMS= 0.13906     Markov E=    -402.4213642     t=   160539.6
Qu      41052 E=     -401.3387134584 steps=  494 RMS= 0.94396E-03 Markov E=    -402.4213642     t=   160541.4
Qu      41053 E=     -399.3779276882 steps=  483 RMS= 0.68941E-03 Markov E=    -402.4213642     t=   160543.0
Qu      41054 E=     -401.5566120289 steps=  437 RMS= 0.98276E-03 Markov E=    -402.4213642     t=   160544.5
Qu      41055 E=     -395.9247976180 steps=  467 RMS= 0.60369E-03 Markov E=    -402.4213642     t=   160546.1
Qu      41056 E=     -398.9162629697 steps=  537 RMS= 0.76744E-03 Markov E=    -402.4213642     t=   160548.0
Qu      41057 E=     -398.9162180870 steps=  439 RMS= 0.78537E-03 Markov E=    -402.4213642     t=   160549.4
Qu      41058 E=     -392.2491699555 steps=  702 RMS= 0.79787E-03 Markov E=    -402.4213642     t=   160552.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41059  did not converge
Qu      41059 E=   418581.5305638533 steps= 5758 RMS= 0.41632E-02 Markov E=    -402.4213642     t=   160584.8
Qu      41060 E=     -398.9162368059 steps=  639 RMS= 0.66397E-03 Markov E=    -402.4213642     t=   160587.3
Qu      41061 E=     -398.9162352730 steps=  430 RMS= 0.94975E-03 Markov E=    -402.4213642     t=   160588.7
Qu      41062 E=     -398.9162274867 steps=  386 RMS= 0.96202E-03 Markov E=    -402.4213642     t=   160589.9
Qu      41063 E=     -406.2189733046 steps=  478 RMS= 0.97420E-03 Markov E=    -402.4213642     t=   160591.5
Qu      41064 E=     -395.1913143607 steps=  689 RMS= 0.90088E-03 Markov E=    -406.2189733     t=   160594.2
Qu      41065 E=     -406.2189742054 steps=  468 RMS= 0.93232E-03 Markov E=    -406.2189733     t=   160595.8
Qu      41066 E=     -399.2531485264 steps=  502 RMS= 0.97162E-03 Markov E=    -406.2189742     t=   160597.6
Qu      41067 E=     -398.9162278757 steps=  503 RMS= 0.72980E-03 Markov E=    -406.2189742     t=   160599.4
Qu      41068 E=     -397.9460160718 steps=  676 RMS= 0.90259E-03 Markov E=    -406.2189742     t=   160602.1
Qu      41069 E=     -406.2189527924 steps=  422 RMS= 0.80539E-03 Markov E=    -406.2189742     t=   160603.5
Qu      41070 E=     -406.2189906516 steps=  531 RMS= 0.89391E-03 Markov E=    -406.2189528     t=   160605.4
Qu      41071 E=     -406.2189222867 steps=  356 RMS= 0.99436E-03 Markov E=    -406.2189907     t=   160606.4
Qu      41072 E=     -406.2189549427 steps=  403 RMS= 0.74128E-03 Markov E=    -406.2189223     t=   160607.8
Qu      41073 E=     -389.3228337020 steps=  414 RMS= 0.98107E-03 Markov E=    -406.2189549     t=   160609.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41074  did not converge
Qu      41074 E=   418581.5299915286 steps= 8563 RMS= 0.24347E-02 Markov E=    -406.2189549     t=   160658.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41075  did not converge
Qu      41075 E=     -391.5963412888 steps=  990 RMS= 0.16010E-01 Markov E=    -406.2189549     t=   160662.7
Qu      41076 E=     -397.7025857375 steps=  452 RMS= 0.98492E-03 Markov E=    -406.2189549     t=   160664.2
Qu      41077 E=     -398.9162091221 steps=  674 RMS= 0.65023E-03 Markov E=    -406.2189549     t=   160666.9
Qu      41078 E=     1560.0484863111 steps= 1118 RMS= 0.89768E-03 Markov E=    -406.2189549     t=   160672.0
Qu      41079 E=     -406.2188979474 steps=  577 RMS= 0.81502E-03 Markov E=    -406.2189549     t=   160674.2
Qu      41080 E=     -395.9533072751 steps=  419 RMS= 0.98968E-03 Markov E=    -406.2188979     t=   160675.5
Qu      41081 E=     -400.3355318838 steps=  661 RMS= 0.82579E-03 Markov E=    -406.2188979     t=   160678.2
Qu      41082 E=     -404.5164630430 steps=  414 RMS= 0.97903E-03 Markov E=    -406.2188979     t=   160679.5
Qu      41083 E=     -405.3655413523 steps=  551 RMS= 0.70917E-03 Markov E=    -404.5164630     t=   160681.6
Qu      41084 E=     -408.4403315765 steps=  908 RMS= 0.76137E-03 Markov E=    -405.3655414     t=   160685.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41085  did not converge
Qu      41085 E=   557876.3354195891 steps= 5609 RMS= 0.62696E-02 Markov E=    -408.4403316     t=   160718.0
Qu      41086 E=     -401.8434471312 steps=  789 RMS= 0.95778E-03 Markov E=    -408.4403316     t=   160721.2
Qu      41087 E=     -388.6309617295 steps=  749 RMS= 0.87663E-03 Markov E=    -408.4403316     t=   160724.3
Qu      41088 E=     -396.7826360958 steps=  911 RMS= 0.78043E-03 Markov E=    -408.4403316     t=   160728.4
Qu      41089 E=     -392.1305025470 steps=  975 RMS= 0.85214E-03 Markov E=    -408.4403316     t=   160732.7
Qu      41090 E=     -405.4003704681 steps=  696 RMS= 0.87857E-03 Markov E=    -408.4403316     t=   160735.5
Qu      41091 E=     -405.3655300886 steps=  467 RMS= 0.91392E-03 Markov E=    -405.4003705     t=   160737.1
Qu      41092 E=     -401.8298713010 steps=  451 RMS= 0.95196E-03 Markov E=    -405.3655301     t=   160738.6
WARNING - Quench   41093  did not converge
Qu      41093 E=   942166.6663347251 steps=10000 RMS= 0.15686     Markov E=    -405.3655301     t=   160796.0
Qu      41094 E=     2088.6109298735 steps=  767 RMS= 0.80202E-03 Markov E=    -405.3655301     t=   160799.3
Qu      41095 E=     -405.3655403952 steps=  372 RMS= 0.88640E-03 Markov E=    -405.3655301     t=   160800.4
Qu      41096 E=     -390.3542741732 steps=  596 RMS= 0.84762E-03 Markov E=    -405.3655404     t=   160802.6
Qu      41097 E=     -405.3655342654 steps=  479 RMS= 0.74244E-03 Markov E=    -405.3655404     t=   160804.3
Qu      41098 E=     -405.3655143449 steps=  554 RMS= 0.90718E-03 Markov E=    -405.3655343     t=   160806.4
Qu      41099 E=     -405.3832690775 steps=  700 RMS= 0.86042E-03 Markov E=    -405.3655143     t=   160809.2
Qu      41100 E=     -405.3655075283 steps=  388 RMS= 0.99761E-03 Markov E=    -405.3832691     t=   160810.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      41101 E=     -405.3706547518 steps=  610 RMS= 0.99944E-03 Markov E=    -405.3655075     t=   160812.8
Qu      41102 E=     2099.7572228461 steps=  610 RMS= 0.70927E-03 Markov E=    -405.3706548     t=   160815.2
Qu      41103 E=     -405.3655290483 steps=  338 RMS= 0.89655E-03 Markov E=    -405.3706548     t=   160816.2
Qu      41104 E=     -408.5791027782 steps=  419 RMS= 0.98436E-03 Markov E=    -405.3655290     t=   160817.5
Qu      41105 E=     -405.0137943297 steps=  806 RMS= 0.96999E-03 Markov E=    -408.5791028     t=   160821.0
Qu      41106 E=     -405.3655412861 steps=  503 RMS= 0.99442E-03 Markov E=    -408.5791028     t=   160822.8
Qu      41107 E=     -405.3655100792 steps=  372 RMS= 0.88126E-03 Markov E=    -405.3655413     t=   160823.9
Qu      41108 E=     -405.3655440695 steps=  330 RMS= 0.88010E-03 Markov E=    -405.3655101     t=   160824.8
Qu      41109 E=     -390.9475011652 steps=  715 RMS= 0.90279E-03 Markov E=    -405.3655441     t=   160827.8
Qu      41110 E=     -392.3399347370 steps=  712 RMS= 0.85353E-03 Markov E=    -405.3655441     t=   160830.7
Qu      41111 E=     -405.3655362291 steps=  560 RMS= 0.88522E-03 Markov E=    -405.3655441     t=   160832.8
Qu      41112 E=     -392.4345184115 steps=  520 RMS= 0.96768E-03 Markov E=    -405.3655362     t=   160834.7
Qu      41113 E=   161538.0129432574 steps= 4331 RMS= 0.94390E-03 Markov E=    -405.3655362     t=   160858.5
Qu      41114 E=     -396.4448956675 steps=  461 RMS= 0.82163E-03 Markov E=    -405.3655362     t=   160860.0
Qu      41115 E=     -405.3655201538 steps=  437 RMS= 0.92627E-03 Markov E=    -405.3655362     t=   160861.5
Qu      41116 E=     -391.6426679335 steps=  904 RMS= 0.98212E-03 Markov E=    -405.3655202     t=   160865.5
Qu      41117 E=     -405.3655400074 steps=  435 RMS= 0.69120E-03 Markov E=    -405.3655202     t=   160866.9
Qu      41118 E=     -387.9797306090 steps= 1113 RMS= 0.79298E-03 Markov E=    -405.3655400     t=   160872.1
Qu      41119 E=     -405.3655469059 steps=  495 RMS= 0.98552E-03 Markov E=    -405.3655400     t=   160873.8
Qu      41120 E=     -408.5791106725 steps=  578 RMS= 0.97139E-03 Markov E=    -405.3655469     t=   160876.0
Qu      41121 E=     -405.3836070550 steps=  494 RMS= 0.81319E-03 Markov E=    -408.5791107     t=   160877.7
Qu      41122 E=     -403.8604658202 steps=  794 RMS= 0.93824E-03 Markov E=    -408.5791107     t=   160881.2
Qu      41123 E=     -405.3655261293 steps=  406 RMS= 0.91537E-03 Markov E=    -408.5791107     t=   160882.5
Qu      41124 E=     -408.5790941775 steps=  414 RMS= 0.98381E-03 Markov E=    -408.5791107     t=   160883.8
Qu      41125 E=     -408.5791035172 steps=  643 RMS= 0.96473E-03 Markov E=    -408.5790942     t=   160886.4
Qu      41126 E=     -389.0140506150 steps= 1307 RMS= 0.99549E-03 Markov E=    -408.5791035     t=   160892.6
Qu      41127 E=     -405.3655516592 steps=  499 RMS= 0.90468E-03 Markov E=    -408.5791035     t=   160894.4
Qu      41128 E=     -403.8600709052 steps=  762 RMS= 0.80454E-03 Markov E=    -408.5791035     t=   160897.6
Qu      41129 E=     -400.4809442565 steps=  816 RMS= 0.86155E-03 Markov E=    -408.5791035     t=   160901.0
Qu      41130 E=     -395.7435798361 steps=  748 RMS= 0.94175E-03 Markov E=    -408.5791035     t=   160904.1
Qu      41131 E=     -405.3869559683 steps=  516 RMS= 0.93244E-03 Markov E=    -408.5791035     t=   160906.0
Qu      41132 E=     -405.3655476371 steps=  437 RMS= 0.86899E-03 Markov E=    -408.5791035     t=   160907.4
Qu      41133 E=     -375.7895647668 steps=  610 RMS= 0.86076E-03 Markov E=    -408.5791035     t=   160909.7
Qu      41134 E=     -405.3655366305 steps=  501 RMS= 0.99261E-03 Markov E=    -408.5791035     t=   160911.5
Qu      41135 E=     -394.3861966778 steps=  758 RMS= 0.94328E-03 Markov E=    -408.5791035     t=   160914.7
Qu      41136 E=     -408.5790514396 steps=  309 RMS= 0.86496E-03 Markov E=    -408.5791035     t=   160915.5
Qu      41137 E=     -408.5790921684 steps=  474 RMS= 0.99965E-03 Markov E=    -408.5790514     t=   160917.1
Qu      41138 E=     -405.3655487853 steps=  425 RMS= 0.64120E-03 Markov E=    -408.5790922     t=   160918.4
Qu      41139 E=     -406.8153952126 steps=  525 RMS= 0.95451E-03 Markov E=    -408.5790922     t=   160920.3
Qu      41140 E=     -405.3655477614 steps=  600 RMS= 0.95894E-03 Markov E=    -408.5790922     t=   160922.6
Qu      41141 E=     -399.8470643123 steps=  486 RMS= 0.94766E-03 Markov E=    -408.5790922     t=   160924.3
Qu      41142 E=     -405.3836131228 steps=  531 RMS= 0.82257E-03 Markov E=    -408.5790922     t=   160926.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41143  did not converge
Qu      41143 E=   609780.4158543786 steps= 9342 RMS= 0.47046E-02 Markov E=    -408.5790922     t=   160981.0
Qu      41144 E=     -404.7672618741 steps=  539 RMS= 0.99040E-03 Markov E=    -408.5790922     t=   160983.0
Qu      41145 E=     -406.5515070347 steps=  440 RMS= 0.89148E-03 Markov E=    -408.5790922     t=   160984.5
Qu      41146 E=     -402.0240825831 steps=  412 RMS= 0.91064E-03 Markov E=    -408.5790922     t=   160985.8
Qu      41147 E=     -405.3655366335 steps=  455 RMS= 0.99488E-03 Markov E=    -408.5790922     t=   160987.3
Qu      41148 E=     2097.3738094119 steps=  529 RMS= 0.93574E-03 Markov E=    -405.3655366     t=   160989.2
Qu      41149 E=     -405.3655442449 steps=  787 RMS= 0.78542E-03 Markov E=    -405.3655366     t=   160992.6
Qu      41150 E=     -405.3476633329 steps=  768 RMS= 0.83961E-03 Markov E=    -405.3655442     t=   160995.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      41151 E=     -392.0315740526 steps=  517 RMS= 0.91238E-03 Markov E=    -405.3476633     t=   160997.7
Qu      41152 E=     -393.8584768280 steps=  438 RMS= 0.90265E-03 Markov E=    -405.3476633     t=   160999.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41153  did not converge
Qu      41153 E=   407369.6895408146 steps= 6999 RMS= 0.56296E-02 Markov E=    -405.3476633     t=   161039.2
Qu      41154 E=     -408.8966380050 steps=  530 RMS= 0.88079E-03 Markov E=    -405.3476633     t=   161041.1
Qu      41155 E=     -408.8966119388 steps=  295 RMS= 0.92206E-03 Markov E=    -408.8966380     t=   161041.9
Qu      41156 E=     -393.8584983944 steps=  564 RMS= 0.99791E-03 Markov E=    -408.8966119     t=   161044.1
Qu      41157 E=     -404.8116524801 steps=  748 RMS= 0.96259E-03 Markov E=    -408.8966119     t=   161047.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41158  did not converge
Qu      41158 E=     -397.7221090559 steps=  996 RMS= 0.38076E-02 Markov E=    -408.8966119     t=   161051.8
Qu      41159 E=     -395.3742003073 steps=  780 RMS= 0.82603E-03 Markov E=    -408.8966119     t=   161055.1
Qu      41160 E=     -389.0627119900 steps=  533 RMS= 0.94079E-03 Markov E=    -408.8966119     t=   161057.0
Qu      41161 E=     -395.0317025853 steps=  487 RMS= 0.91049E-03 Markov E=    -408.8966119     t=   161058.8
Qu      41162 E=     -396.3509605873 steps=  372 RMS= 0.91735E-03 Markov E=    -408.8966119     t=   161059.9
Qu      41163 E=     -394.7523584006 steps=  702 RMS= 0.91863E-03 Markov E=    -408.8966119     t=   161062.8
Qu      41164 E=     -405.3835114608 steps=  582 RMS= 0.81355E-03 Markov E=    -408.8966119     t=   161065.0
Qu      41165 E=     -393.0107829992 steps=  871 RMS= 0.93229E-03 Markov E=    -408.8966119     t=   161068.8
Qu      41166 E=     -408.9307549494 steps=  845 RMS= 0.71217E-03 Markov E=    -408.8966119     t=   161072.6
Qu      41167 E=     -408.8966293205 steps=  357 RMS= 0.93241E-03 Markov E=    -408.9307549     t=   161073.6
Qu      41168 E=     -382.4828921485 steps=  430 RMS= 0.90483E-03 Markov E=    -408.8966293     t=   161075.0
Qu      41169 E=     -404.6493000519 steps=  992 RMS= 0.80876E-03 Markov E=    -408.8966293     t=   161079.4
Qu      41170 E=     -392.9521664474 steps=  600 RMS= 0.95602E-03 Markov E=    -408.8966293     t=   161081.8
Qu      41171 E=     -397.9063389479 steps=  410 RMS= 0.94625E-03 Markov E=    -408.8966293     t=   161083.0
Qu      41172 E=     -397.6483892935 steps=  557 RMS= 0.86121E-03 Markov E=    -408.8966293     t=   161085.1
Qu      41173 E=     -405.0132094763 steps=  419 RMS= 0.82468E-03 Markov E=    -408.8966293     t=   161086.4
Qu      41174 E=     -386.7235395674 steps=  551 RMS= 0.99286E-03 Markov E=    -408.8966293     t=   161088.4
Qu      41175 E=     -405.0266026950 steps=  726 RMS= 0.98263E-03 Markov E=    -408.8966293     t=   161091.5
Qu      41176 E=     -392.6359055215 steps=  968 RMS= 0.96261E-03 Markov E=    -408.8966293     t=   161095.7
Qu      41177 E=     -408.8966303090 steps=  315 RMS= 0.76930E-03 Markov E=    -408.8966293     t=   161096.6
Qu      41178 E=     -403.5836260138 steps=  499 RMS= 0.78975E-03 Markov E=    -408.8966303     t=   161098.3
Qu      41179 E=     -408.8966180444 steps=  300 RMS= 0.86845E-03 Markov E=    -408.8966303     t=   161099.1
Qu      41180 E=     -405.0132093826 steps=  471 RMS= 0.99966E-03 Markov E=    -408.8966180     t=   161100.8
Qu      41181 E=     -395.9955573299 steps=  725 RMS= 0.89896E-03 Markov E=    -408.8966180     t=   161103.9
Qu      41182 E=     -398.4327172524 steps=  676 RMS= 0.99049E-03 Markov E=    -408.8966180     t=   161106.6
Qu      41183 E=     -393.8790928074 steps=  712 RMS= 0.97646E-03 Markov E=    -408.8966180     t=   161109.6
Qu      41184 E=     -405.0132126592 steps=  419 RMS= 0.97281E-03 Markov E=    -408.8966180     t=   161110.9
Qu      41185 E=     -408.8966147732 steps=  345 RMS= 0.98598E-03 Markov E=    -408.8966180     t=   161111.9
Qu      41186 E=     -397.5830389517 steps=  626 RMS= 0.93030E-03 Markov E=    -408.8966148     t=   161114.4
Qu      41187 E=     2093.0409189722 steps=  691 RMS= 0.81320E-03 Markov E=    -408.8966148     t=   161117.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41188  did not converge
Qu      41188 E=   402420.1102138698 steps= 5655 RMS= 0.69542E-02 Markov E=    -408.8966148     t=   161149.6
Qu      41189 E=     -405.0132164282 steps=  459 RMS= 0.76294E-03 Markov E=    -408.8966148     t=   161151.2
Qu      41190 E=     -405.0131792355 steps=  440 RMS= 0.97560E-03 Markov E=    -408.8966148     t=   161152.6
Qu      41191 E=     -402.7089011079 steps=  480 RMS= 0.91804E-03 Markov E=    -408.8966148     t=   161154.3
Qu      41192 E=     -404.8118536694 steps=  446 RMS= 0.92831E-03 Markov E=    -408.8966148     t=   161155.7
Qu      41193 E=     -396.2295844730 steps=  463 RMS= 0.86081E-03 Markov E=    -408.8966148     t=   161157.2
Qu      41194 E=     -389.4565261990 steps=  774 RMS= 0.84581E-03 Markov E=    -408.8966148     t=   161160.4
Qu      41195 E=     -408.8966193980 steps=  355 RMS= 0.91669E-03 Markov E=    -408.8966148     t=   161161.5
Qu      41196 E=     -405.6271778911 steps=  401 RMS= 0.93367E-03 Markov E=    -408.8966194     t=   161162.7
Qu      41197 E=     -405.0132081553 steps=  466 RMS= 0.95291E-03 Markov E=    -408.8966194     t=   161164.3
Qu      41198 E=     -405.0223212655 steps=  565 RMS= 0.95232E-03 Markov E=    -405.0132082     t=   161166.3
Qu      41199 E=     -401.2146638427 steps=  404 RMS= 0.83418E-03 Markov E=    -405.0223213     t=   161167.5
Qu      41200 E=     -401.2147544431 steps=  349 RMS= 0.71215E-03 Markov E=    -401.2146638     t=   161168.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      41201 E=     -393.9539303304 steps=  488 RMS= 0.99899E-03 Markov E=    -401.2147544     t=   161170.0
Qu      41202 E=     -386.0686979892 steps=  938 RMS= 0.83033E-03 Markov E=    -401.2147544     t=   161173.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41203  did not converge
Qu      41203 E=   407365.7257377651 steps= 8400 RMS= 0.14858E-02 Markov E=    -401.2147544     t=   161211.7
WARNING - Quench   41204  did not converge
Qu      41204 E=  1045309.7415648720 steps=10000 RMS=  3.9280     Markov E=    -401.2147544     t=   161255.6
Qu      41205 E=     -405.0132036147 steps=  433 RMS= 0.92517E-03 Markov E=    -401.2147544     t=   161256.8
Qu      41206 E=     -388.0462465009 steps=  748 RMS= 0.91918E-03 Markov E=    -405.0132036     t=   161259.3
Qu      41207 E=     -391.0652543448 steps=  645 RMS= 0.83517E-03 Markov E=    -405.0132036     t=   161261.5
Qu      41208 E=     -405.0131910130 steps=  421 RMS= 0.86981E-03 Markov E=    -405.0132036     t=   161262.6
Qu      41209 E=     -401.4753765670 steps=  443 RMS= 0.87490E-03 Markov E=    -405.0131910     t=   161263.9
Qu      41210 E=     -405.4078192092 steps=  395 RMS= 0.83754E-03 Markov E=    -401.4753766     t=   161265.0
Qu      41211 E=     -405.4078092896 steps=  341 RMS= 0.77666E-03 Markov E=    -405.4078192     t=   161265.9
Qu      41212 E=     -383.0396057465 steps=  684 RMS= 0.81061E-03 Markov E=    -405.4078093     t=   161268.2
Qu      41213 E=     -376.3255129254 steps=  511 RMS= 0.99422E-03 Markov E=    -405.4078093     t=   161269.7
Qu      41214 E=     -397.8922993655 steps=  480 RMS= 0.88320E-03 Markov E=    -405.4078093     t=   161271.1
Qu      41215 E=     -405.4078307820 steps=  345 RMS= 0.82600E-03 Markov E=    -405.4078093     t=   161272.0
Qu      41216 E=     -408.5790889107 steps=  497 RMS= 0.98702E-03 Markov E=    -405.4078308     t=   161273.5
Qu      41217 E=     -397.0223945280 steps=  577 RMS= 0.99676E-03 Markov E=    -408.5790889     t=   161275.4
Qu      41218 E=     -405.3869885314 steps=  706 RMS= 0.72092E-03 Markov E=    -408.5790889     t=   161277.8
Qu      41219 E=     -403.1596100455 steps=  381 RMS= 0.86914E-03 Markov E=    -408.5790889     t=   161278.8
Qu      41220 E=     -396.7827546169 steps=  570 RMS= 0.94985E-03 Markov E=    -408.5790889     t=   161280.6
Qu      41221 E=     -405.2031158946 steps=  705 RMS= 0.81525E-03 Markov E=    -408.5790889     t=   161283.0
Qu      41222 E=     -408.5791077435 steps=  375 RMS= 0.85143E-03 Markov E=    -408.5790889     t=   161284.0
Qu      41223 E=     -388.7390118043 steps=  640 RMS= 0.85998E-03 Markov E=    -408.5791077     t=   161286.1
Qu      41224 E=     -380.6575214151 steps=  552 RMS= 0.68825E-03 Markov E=    -408.5791077     t=   161287.8
Qu      41225 E=     -387.6920003371 steps=  732 RMS= 0.86427E-03 Markov E=    -408.5791077     t=   161290.3
Qu      41226 E=     -408.5791159326 steps=  460 RMS= 0.95657E-03 Markov E=    -408.5791077     t=   161291.6
Qu      41227 E=     -408.5791092857 steps=  393 RMS= 0.67222E-03 Markov E=    -408.5791159     t=   161292.7
Qu      41228 E=     -383.6796794731 steps=  752 RMS= 0.85911E-03 Markov E=    -408.5791093     t=   161295.2
Qu      41229 E=     -399.5834684946 steps=  423 RMS= 0.99685E-03 Markov E=    -408.5791093     t=   161296.4
Qu      41230 E=     -390.8866918623 steps=  996 RMS= 0.96479E-03 Markov E=    -408.5791093     t=   161300.1
Qu      41231 E=     -408.5791002674 steps=  398 RMS= 0.94602E-03 Markov E=    -408.5791093     t=   161301.2
Qu      41232 E=     -407.4155634624 steps=  653 RMS= 0.96684E-03 Markov E=    -408.5791003     t=   161303.3
Qu      41233 E=     -403.8600628637 steps=  497 RMS= 0.96513E-03 Markov E=    -408.5791003     t=   161304.8
Qu      41234 E=     -408.5793465369 steps=  733 RMS= 0.93988E-03 Markov E=    -408.5791003     t=   161307.3
Qu      41235 E=     -405.3838882103 steps=  458 RMS= 0.88479E-03 Markov E=    -408.5793465     t=   161308.6
Qu      41236 E=     -405.3655392540 steps=  492 RMS= 0.58161E-03 Markov E=    -405.3838882     t=   161310.1
Qu      41237 E=     -405.3655314387 steps=  752 RMS= 0.82199E-03 Markov E=    -405.3655393     t=   161312.7
Qu      41238 E=     -405.4353130979 steps=  648 RMS= 0.94906E-03 Markov E=    -405.3655314     t=   161314.8
Qu      41239 E=     -405.3655456558 steps=  464 RMS= 0.95485E-03 Markov E=    -405.4353131     t=   161316.2
Qu      41240 E=     -405.3655459716 steps=  454 RMS= 0.73408E-03 Markov E=    -405.3655457     t=   161317.5
Qu      41241 E=     -405.1108861368 steps=  822 RMS= 0.78720E-03 Markov E=    -405.3655460     t=   161320.4
Qu      41242 E=     -408.8966342253 steps=  484 RMS= 0.82873E-03 Markov E=    -405.1108861     t=   161321.9
Qu      41243 E=     -389.6754084386 steps=  510 RMS= 0.94820E-03 Markov E=    -408.8966342     t=   161323.4
Qu      41244 E=     -408.8966451437 steps=  346 RMS= 0.87847E-03 Markov E=    -408.8966342     t=   161324.3
Qu      41245 E=     -409.4956214779 steps=  376 RMS= 0.89505E-03 Markov E=    -408.8966451     t=   161325.3
WARNING - Quench   41246  did not converge
Qu      41246 E=  2740810.7449272210 steps=10000 RMS=  2.9966     Markov E=    -409.4956215     t=   161369.8
Qu      41247 E=     -393.6692466813 steps=  511 RMS= 0.83046E-03 Markov E=    -409.4956215     t=   161371.3
Qu      41248 E=     -389.7393739434 steps=  594 RMS= 0.89121E-03 Markov E=    -409.4956215     t=   161373.2
Qu      41249 E=     -396.7607484755 steps=  657 RMS= 0.89470E-03 Markov E=    -409.4956215     t=   161375.4
Qu      41250 E=     -393.0168150464 steps=  515 RMS= 0.79917E-03 Markov E=    -409.4956215     t=   161377.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      41251 E=     -409.4956453013 steps=  381 RMS= 0.90115E-03 Markov E=    -409.4956215     t=   161378.0
Qu      41252 E=     -392.5458491161 steps=  713 RMS= 0.91498E-03 Markov E=    -409.4956453     t=   161380.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41253  did not converge
Qu      41253 E=   557894.8530120127 steps= 8890 RMS= 0.83502E-02 Markov E=    -409.4956453     t=   161419.5
Qu      41254 E=     -370.0594847849 steps=  789 RMS= 0.82836E-03 Markov E=    -409.4956453     t=   161422.3
Qu      41255 E=     -404.8024592254 steps=  750 RMS= 0.95752E-03 Markov E=    -409.4956453     t=   161424.8
Qu      41256 E=     -404.8190686228 steps=  734 RMS= 0.94930E-03 Markov E=    -409.4956453     t=   161427.2
Qu      41257 E=     -398.4560627884 steps=  578 RMS= 0.89885E-03 Markov E=    -409.4956453     t=   161429.0
Qu      41258 E=     -404.8118706255 steps=  438 RMS= 0.86333E-03 Markov E=    -409.4956453     t=   161430.3
Qu      41259 E=     -392.5205762952 steps=  548 RMS= 0.87313E-03 Markov E=    -409.4956453     t=   161432.0
Qu      41260 E=     -409.4956187188 steps=  353 RMS= 0.87859E-03 Markov E=    -409.4956453     t=   161432.9
Qu      41261 E=     -404.8118545572 steps=  380 RMS= 0.98558E-03 Markov E=    -409.4956187     t=   161433.9
Qu      41262 E=     -387.7999125725 steps=  549 RMS= 0.98103E-03 Markov E=    -409.4956187     t=   161435.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41263  did not converge
Qu      41263 E=   407359.6206742554 steps= 6054 RMS= 0.64186E-02 Markov E=    -409.4956187     t=   161462.8
Qu      41264 E=     -393.4591753180 steps=  394 RMS= 0.90085E-03 Markov E=    -409.4956187     t=   161463.9
Qu      41265 E=     -396.7605158434 steps=  391 RMS= 0.90582E-03 Markov E=    -409.4956187     t=   161464.9
Qu      41266 E=     -391.4890768347 steps=  785 RMS= 0.92762E-03 Markov E=    -409.4956187     t=   161467.7
Qu      41267 E=     -397.6539429779 steps=  582 RMS= 0.92981E-03 Markov E=    -409.4956187     t=   161469.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41268  did not converge
Qu      41268 E=     -404.3647852893 steps=  977 RMS= 0.15488     Markov E=    -409.4956187     t=   161473.2
Qu      41269 E=     -387.9457110036 steps=  863 RMS= 0.72405E-03 Markov E=    -409.4956187     t=   161476.2
Qu      41270 E=     -387.2500809199 steps=  873 RMS= 0.59421E-03 Markov E=    -409.4956187     t=   161479.3
Qu      41271 E=     -392.9724540018 steps=  431 RMS= 0.93452E-03 Markov E=    -409.4956187     t=   161480.4
Qu      41272 E=     -390.6384993799 steps=  740 RMS= 0.97440E-03 Markov E=    -409.4956187     t=   161483.0
Qu      41273 E=     -404.8118710636 steps=  465 RMS= 0.86402E-03 Markov E=    -409.4956187     t=   161484.3
Qu      41274 E=     -409.4956307455 steps=  344 RMS= 0.90789E-03 Markov E=    -409.4956187     t=   161485.2
Qu      41275 E=     -409.4956323385 steps=  318 RMS= 0.96503E-03 Markov E=    -409.4956307     t=   161486.0
Qu      41276 E=     -375.1623473714 steps=  749 RMS= 0.98045E-03 Markov E=    -409.4956323     t=   161488.6
Qu      41277 E=     -393.0453925282 steps=  463 RMS= 0.98193E-03 Markov E=    -409.4956323     t=   161489.9
Qu      41278 E=     -404.8118573227 steps=  425 RMS= 0.89680E-03 Markov E=    -409.4956323     t=   161491.1
Qu      41279 E=     -395.8719359877 steps=  845 RMS= 0.83194E-03 Markov E=    -409.4956323     t=   161494.1
Qu      41280 E=     -409.4956143836 steps=  356 RMS= 0.92147E-03 Markov E=    -409.4956323     t=   161495.0
Qu      41281 E=     -409.4956263472 steps=  304 RMS= 0.77625E-03 Markov E=    -409.4956144     t=   161495.8
Qu      41282 E=     -392.9724747652 steps=  423 RMS= 0.86167E-03 Markov E=    -409.4956263     t=   161497.0
WARNING - Quench   41283  did not converge
Qu      41283 E=  1068816.0702591780 steps=10000 RMS=  3.2454     Markov E=    -409.4956263     t=   161541.6
Qu      41284 E=     -392.5499046228 steps=  657 RMS= 0.96801E-03 Markov E=    -409.4956263     t=   161543.8
Qu      41285 E=     -385.6720353442 steps=  596 RMS= 0.89912E-03 Markov E=    -409.4956263     t=   161545.6
Qu      41286 E=     -380.7301682707 steps=  548 RMS= 0.95447E-03 Markov E=    -409.4956263     t=   161547.3
Qu      41287 E=     -397.7018556130 steps=  464 RMS= 0.99060E-03 Markov E=    -409.4956263     t=   161548.7
Qu      41288 E=     -405.0527685835 steps=  488 RMS= 0.74681E-03 Markov E=    -409.4956263     t=   161550.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41289  did not converge
Qu      41289 E=     -385.2214865328 steps=  991 RMS= 0.13374E-02 Markov E=    -409.4956263     t=   161553.8
Qu      41290 E=     -404.8118652871 steps=  379 RMS= 0.97357E-03 Markov E=    -409.4956263     t=   161554.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41291  did not converge
Qu      41291 E=   407368.5308080481 steps= 6976 RMS= 0.24357E-02 Markov E=    -409.4956263     t=   161586.2
Qu      41292 E=     -404.8118635286 steps=  527 RMS= 0.95838E-03 Markov E=    -409.4956263     t=   161587.8
Qu      41293 E=     -409.4956238297 steps=  369 RMS= 0.99882E-03 Markov E=    -404.8118635     t=   161588.8
Qu      41294 E=     -404.8118524194 steps=  351 RMS= 0.76385E-03 Markov E=    -409.4956238     t=   161589.7
Qu      41295 E=     -405.7431548613 steps=  520 RMS= 0.87550E-03 Markov E=    -409.4956238     t=   161591.4
Qu      41296 E=     -404.8118730038 steps=  723 RMS= 0.92864E-03 Markov E=    -409.4956238     t=   161593.8
Qu      41297 E=     -402.4853435875 steps=  626 RMS= 0.86849E-03 Markov E=    -409.4956238     t=   161595.9
Qu      41298 E=     -373.1529763321 steps= 1117 RMS= 0.72964E-03 Markov E=    -409.4956238     t=   161600.1
Qu      41299 E=     -403.8054542022 steps=  399 RMS= 0.95771E-03 Markov E=    -409.4956238     t=   161601.2
Qu      41300 E=     -405.2238174907 steps=  593 RMS= 0.83047E-03 Markov E=    -409.4956238     t=   161603.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41301  did not converge
Qu      41301 E=     -404.8199404297 steps=  989 RMS= 0.26866E-02 Markov E=    -409.4956238     t=   161606.9
Qu      41302 E=     -404.8118779778 steps=  437 RMS= 0.65474E-03 Markov E=    -409.4956238     t=   161608.1
Qu      41303 E=     -396.9104724119 steps=  352 RMS= 0.87782E-03 Markov E=    -409.4956238     t=   161609.0
Qu      41304 E=     -393.0922814177 steps=  488 RMS= 0.71359E-03 Markov E=    -409.4956238     t=   161610.5
Qu      41305 E=     -409.4956418176 steps=  312 RMS= 0.76326E-03 Markov E=    -409.4956238     t=   161611.3
Qu      41306 E=     -409.4956207395 steps=  289 RMS= 0.98877E-03 Markov E=    -409.4956418     t=   161612.0
Qu      41307 E=     -404.8118825373 steps=  497 RMS= 0.89981E-03 Markov E=    -409.4956207     t=   161613.5
Qu      41308 E=     -409.4956282408 steps=  354 RMS= 0.85694E-03 Markov E=    -409.4956207     t=   161614.4
Qu      41309 E=     -397.1916804978 steps=  656 RMS= 0.94801E-03 Markov E=    -409.4956282     t=   161616.6
Qu      41310 E=     -399.9075913244 steps=  453 RMS= 0.97107E-03 Markov E=    -409.4956282     t=   161617.9
Qu      41311 E=     -388.3171631354 steps=  548 RMS= 0.58418E-03 Markov E=    -409.4956282     t=   161619.6
Qu      41312 E=     -404.8118588813 steps=  450 RMS= 0.91023E-03 Markov E=    -409.4956282     t=   161620.9
Qu      41313 E=     -396.7607537754 steps=  717 RMS= 0.77332E-03 Markov E=    -409.4956282     t=   161623.4
Qu      41314 E=     -391.8497682432 steps=  685 RMS= 0.98513E-03 Markov E=    -409.4956282     t=   161625.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41315  did not converge
Qu      41315 E=   407367.1084480641 steps= 6007 RMS= 0.37469E-02 Markov E=    -409.4956282     t=   161652.6
Qu      41316 E=   147605.1214148622 steps= 3269 RMS= 0.82421E-03 Markov E=    -409.4956282     t=   161666.8
Qu      41317 E=     -409.4956188931 steps=  303 RMS= 0.93509E-03 Markov E=    -409.4956282     t=   161667.6
Qu      41318 E=     -396.9104692101 steps=  598 RMS= 0.74331E-03 Markov E=    -409.4956189     t=   161669.5
Qu      41319 E=     -404.8118626621 steps=  426 RMS= 0.93919E-03 Markov E=    -409.4956189     t=   161670.7
Qu      41320 E=     -404.8118771830 steps=  410 RMS= 0.85966E-03 Markov E=    -409.4956189     t=   161671.9
Qu      41321 E=     -409.4956317773 steps=  364 RMS= 0.96920E-03 Markov E=    -409.4956189     t=   161672.9
Qu      41322 E=     -404.8118684153 steps=  419 RMS= 0.84400E-03 Markov E=    -409.4956318     t=   161674.0
Qu      41323 E=     -395.1191264744 steps=  480 RMS= 0.96713E-03 Markov E=    -409.4956318     t=   161675.5
Qu      41324 E=     -409.4956099438 steps=  271 RMS= 0.88091E-03 Markov E=    -409.4956318     t=   161676.1
Qu      41325 E=     -404.8118529973 steps=  459 RMS= 0.89399E-03 Markov E=    -409.4956099     t=   161677.4
Qu      41326 E=     -396.7605453827 steps=  417 RMS= 0.73070E-03 Markov E=    -409.4956099     t=   161678.6
Qu      41327 E=     -409.4956307311 steps=  358 RMS= 0.95421E-03 Markov E=    -409.4956099     t=   161679.6
Qu      41328 E=     -401.6356200582 steps=  463 RMS= 0.83090E-03 Markov E=    -409.4956307     t=   161680.9
Qu      41329 E=     -409.4956290590 steps=  422 RMS= 0.80455E-03 Markov E=    -409.4956307     t=   161682.1
Qu      41330 E=     -404.8118604440 steps=  394 RMS= 0.89196E-03 Markov E=    -409.4956291     t=   161683.1
Qu      41331 E=     -404.7866942437 steps=  535 RMS= 0.93791E-03 Markov E=    -409.4956291     t=   161684.8
Qu      41332 E=     -396.7604909449 steps=  405 RMS= 0.98747E-03 Markov E=    -409.4956291     t=   161685.9
Qu      41333 E=     -395.9043474660 steps=  775 RMS= 0.99588E-03 Markov E=    -409.4956291     t=   161688.6
Qu      41334 E=     -398.9903445834 steps=  564 RMS= 0.89177E-03 Markov E=    -409.4956291     t=   161690.4
Qu      41335 E=     -401.9859638644 steps=  993 RMS= 0.97809E-03 Markov E=    -409.4956291     t=   161693.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41336  did not converge
Qu      41336 E=  1644843.3618739990 steps= 8940 RMS= 0.50169E-01 Markov E=    -409.4956291     t=   161733.8
Qu      41337 E=     -409.4956402662 steps=  371 RMS= 0.92151E-03 Markov E=    -409.4956291     t=   161734.8
WARNING - Quench   41338  did not converge
Qu      41338 E=   414328.5880666263 steps=10000 RMS= 0.39266E-01 Markov E=    -409.4956403     t=   161779.2
Qu      41339 E=     -389.9047428997 steps=  817 RMS= 0.69455E-03 Markov E=    -409.4956403     t=   161782.0
Qu      41340 E=     -404.8399919146 steps=  541 RMS= 0.90254E-03 Markov E=    -409.4956403     t=   161783.7
Qu      41341 E=   147605.2551460273 steps= 3410 RMS= 0.61984E-03 Markov E=    -409.4956403     t=   161798.4
Qu      41342 E=     -393.3597659857 steps=  490 RMS= 0.92463E-03 Markov E=    -409.4956403     t=   161799.9
Qu      41343 E=     -404.8118679554 steps=  397 RMS= 0.93914E-03 Markov E=    -409.4956403     t=   161801.0
Qu      41344 E=     -404.8176332175 steps=  623 RMS= 0.88512E-03 Markov E=    -409.4956403     t=   161803.1
Qu      41345 E=     -404.8118582078 steps=  410 RMS= 0.89121E-03 Markov E=    -409.4956403     t=   161804.2
Qu      41346 E=     -397.1930287508 steps=  596 RMS= 0.86176E-03 Markov E=    -409.4956403     t=   161806.1
Qu      41347 E=     -383.7231679238 steps=  846 RMS= 0.94469E-03 Markov E=    -409.4956403     t=   161809.1
Qu      41348 E=     -406.6856096113 steps=  516 RMS= 0.82867E-03 Markov E=    -409.4956403     t=   161810.7
Qu      41349 E=     -404.6579611298 steps=  561 RMS= 0.94816E-03 Markov E=    -409.4956403     t=   161812.5
Qu      41350 E=     -409.4956379859 steps=  459 RMS= 0.81994E-03 Markov E=    -409.4956403     t=   161813.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      41351 E=     -404.8226549596 steps=  529 RMS= 0.95463E-03 Markov E=    -409.4956380     t=   161815.4
Qu      41352 E=     -390.8951107470 steps=  568 RMS= 0.95051E-03 Markov E=    -409.4956380     t=   161817.2
Qu      41353 E=     -396.0683265610 steps=  799 RMS= 0.92266E-03 Markov E=    -409.4956380     t=   161820.1
Qu      41354 E=     -409.4957027996 steps=  465 RMS= 0.88584E-03 Markov E=    -409.4956380     t=   161821.4
Qu      41355 E=     -395.0249881907 steps=  481 RMS= 0.91522E-03 Markov E=    -409.4957028     t=   161822.8
Qu      41356 E=     -409.4807510310 steps=  405 RMS= 0.78369E-03 Markov E=    -409.4957028     t=   161823.9
Qu      41357 E=     -387.9324640925 steps=  793 RMS= 0.86346E-03 Markov E=    -409.4807510     t=   161826.7
Qu      41358 E=     -405.0778761446 steps=  507 RMS= 0.86334E-03 Markov E=    -409.4807510     t=   161828.2
Qu      41359 E=     -405.0525005313 steps=  436 RMS= 0.94391E-03 Markov E=    -409.4807510     t=   161829.5
Qu      41360 E=     -409.4808027993 steps=  788 RMS= 0.94292E-03 Markov E=    -409.4807510     t=   161832.2
Qu      41361 E=     -409.4807561659 steps=  562 RMS= 0.88046E-03 Markov E=    -409.4808028     t=   161834.0
Qu      41362 E=     -395.8835802547 steps=  877 RMS= 0.91965E-03 Markov E=    -409.4807562     t=   161837.0
Qu      41363 E=     -395.9041288576 steps=  795 RMS= 0.87366E-03 Markov E=    -409.4807562     t=   161839.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41364  did not converge
Qu      41364 E=   407362.3557701738 steps= 6033 RMS= 0.29536E-02 Markov E=    -409.4807562     t=   161866.7
Qu      41365 E=     -405.0527172986 steps=  466 RMS= 0.93011E-03 Markov E=    -409.4807562     t=   161868.0
Qu      41366 E=     -405.0527337093 steps=  495 RMS= 0.94376E-03 Markov E=    -409.4807562     t=   161869.5
Qu      41367 E=     -383.7231368268 steps=  722 RMS= 0.81450E-03 Markov E=    -409.4807562     t=   161871.9
Qu      41368 E=     -409.4807444688 steps=  403 RMS= 0.93635E-03 Markov E=    -409.4807562     t=   161873.0
Qu      41369 E=     -409.4807525377 steps=  589 RMS= 0.89061E-03 Markov E=    -409.4807445     t=   161874.9
Qu      41370 E=     -405.0527448329 steps=  433 RMS= 0.72894E-03 Markov E=    -409.4807525     t=   161876.2
Qu      41371 E=     -395.7265820722 steps=  834 RMS= 0.78216E-03 Markov E=    -409.4807525     t=   161879.0
Qu      41372 E=     -409.4807522690 steps=  364 RMS= 0.99747E-03 Markov E=    -409.4807525     t=   161880.0
Qu      41373 E=     -409.4806793185 steps=  331 RMS= 0.96602E-03 Markov E=    -409.4807523     t=   161880.9
Qu      41374 E=     -405.0526939163 steps=  402 RMS= 0.97592E-03 Markov E=    -409.4806793     t=   161882.0
Qu      41375 E=     -405.0527101184 steps=  445 RMS= 0.90197E-03 Markov E=    -409.4806793     t=   161883.2
Qu      41376 E=     -398.8117366471 steps=  613 RMS= 0.92416E-03 Markov E=    -409.4806793     t=   161885.2
Qu      41377 E=     -401.3561797050 steps=  594 RMS= 0.95800E-03 Markov E=    -409.4806793     t=   161887.1
Qu      41378 E=     -405.0527005142 steps=  392 RMS= 0.99479E-03 Markov E=    -409.4806793     t=   161888.2
Qu      41379 E=     -404.8118537216 steps=  641 RMS= 0.93488E-03 Markov E=    -409.4806793     t=   161890.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41380  did not converge
Qu      41380 E=     -399.1912206062 steps=  981 RMS=  1411.4     Markov E=    -409.4806793     t=   161893.9
Qu      41381 E=     -405.0776841408 steps=  628 RMS= 0.98039E-03 Markov E=    -409.4806793     t=   161896.0
Qu      41382 E=     -409.4807378862 steps=  349 RMS= 0.94498E-03 Markov E=    -409.4806793     t=   161896.9
Qu      41383 E=     -398.8122993980 steps=  647 RMS= 0.92830E-03 Markov E=    -409.4807379     t=   161899.0
Qu      41384 E=     -405.0778770402 steps=  458 RMS= 0.65118E-03 Markov E=    -409.4807379     t=   161900.4
Qu      41385 E=     -409.8199240145 steps=  635 RMS= 0.82199E-03 Markov E=    -405.0778770     t=   161902.5
Qu      41386 E=     -409.8198921051 steps=  788 RMS= 0.92059E-03 Markov E=    -409.8199240     t=   161905.3
Qu      41387 E=     -399.7346579485 steps=  526 RMS= 0.90966E-03 Markov E=    -409.8198921     t=   161906.9
Qu      41388 E=     -391.2797790996 steps=  820 RMS= 0.85610E-03 Markov E=    -409.8198921     t=   161909.8
Qu      41389 E=     -391.4787411670 steps=  463 RMS= 0.97984E-03 Markov E=    -409.8198921     t=   161911.1
Qu      41390 E=     -405.2709835781 steps=  681 RMS= 0.81340E-03 Markov E=    -409.8198921     t=   161913.4
Qu      41391 E=     -397.4597924527 steps=  527 RMS= 0.99103E-03 Markov E=    -409.8198921     t=   161915.0
Qu      41392 E=     -385.3428651393 steps=  658 RMS= 0.95733E-03 Markov E=    -409.8198921     t=   161917.2
Qu      41393 E=     -393.3305420472 steps=  494 RMS= 0.93016E-03 Markov E=    -409.8198921     t=   161918.6
Qu      41394 E=     -405.5117815621 steps=  395 RMS= 0.94254E-03 Markov E=    -409.8198921     t=   161919.7
Qu      41395 E=     -391.1948167417 steps=  943 RMS= 0.70985E-03 Markov E=    -405.5117816     t=   161923.1
Qu      41396 E=     -405.5117804173 steps=  337 RMS= 0.97490E-03 Markov E=    -405.5117816     t=   161924.0
Qu      41397 E=     -405.5117893701 steps=  385 RMS= 0.81011E-03 Markov E=    -405.5117804     t=   161925.1
Qu      41398 E=     -388.6843386496 steps=  577 RMS= 0.80243E-03 Markov E=    -405.5117894     t=   161926.9
Qu      41399 E=     -393.6734530188 steps=  548 RMS= 0.86075E-03 Markov E=    -405.5117894     t=   161928.7
Qu      41400 E=     -400.2571626563 steps=  345 RMS= 0.94602E-03 Markov E=    -405.5117894     t=   161929.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      41401 E=     -405.5117625504 steps=  413 RMS= 0.98943E-03 Markov E=    -405.5117894     t=   161930.8
Qu      41402 E=     -405.5117763953 steps=  409 RMS= 0.93827E-03 Markov E=    -405.5117626     t=   161931.9
Qu      41403 E=     -370.6209591968 steps=  769 RMS= 0.84904E-03 Markov E=    -405.5117764     t=   161934.6
Qu      41404 E=     -405.2901452160 steps=  834 RMS= 0.76452E-03 Markov E=    -405.5117764     t=   161937.5
Qu      41405 E=     -405.2833389027 steps=  559 RMS= 0.99571E-03 Markov E=    -405.2901452     t=   161939.3
Qu      41406 E=     -405.2738997413 steps=  676 RMS= 0.95066E-03 Markov E=    -405.2833389     t=   161941.5
Qu      41407 E=     -395.3691045144 steps=  614 RMS= 0.67540E-03 Markov E=    -405.2738997     t=   161943.5
Qu      41408 E=     -394.4747224382 steps=  538 RMS= 0.88597E-03 Markov E=    -405.2738997     t=   161945.2
Qu      41409 E=     2088.2580129878 steps=  528 RMS= 0.86444E-03 Markov E=    -405.2738997     t=   161946.8
Qu      41410 E=     -405.2707528624 steps=  395 RMS= 0.90869E-03 Markov E=    -405.2738997     t=   161947.9
Qu      41411 E=     2105.1326649434 steps=  703 RMS= 0.93182E-03 Markov E=    -405.2707529     t=   161950.2
Qu      41412 E=     -405.2708046802 steps=  928 RMS= 0.77040E-03 Markov E=    -405.2707529     t=   161953.7
Qu      41413 E=     -395.4370877203 steps=  371 RMS= 0.72677E-03 Markov E=    -405.2708047     t=   161954.7
WARNING - Quench   41414  did not converge
Qu      41414 E=   919931.0930884598 steps=10000 RMS=  3.1149     Markov E=    -405.2708047     t=   161998.5
Qu      41415 E=     -405.2707819296 steps=  676 RMS= 0.77026E-03 Markov E=    -405.2708047     t=   162000.8
Qu      41416 E=     -393.5770770919 steps=  536 RMS= 0.90547E-03 Markov E=    -405.2707819     t=   162002.4
Qu      41417 E=     -405.2707357487 steps=  345 RMS= 0.95259E-03 Markov E=    -405.2707819     t=   162003.3
Qu      41418 E=     -405.2707783530 steps=  348 RMS= 0.87366E-03 Markov E=    -405.2707357     t=   162004.2
Qu      41419 E=     -405.2707803686 steps=  384 RMS= 0.99566E-03 Markov E=    -405.2707784     t=   162005.3
Qu      41420 E=     -400.8754547089 steps=  532 RMS= 0.94130E-03 Markov E=    -405.2707804     t=   162006.9
Qu      41421 E=     -405.2721095360 steps=  779 RMS= 0.90911E-03 Markov E=    -405.2707804     t=   162009.6
Qu      41422 E=     -405.2707559868 steps=  293 RMS= 0.80136E-03 Markov E=    -405.2721095     t=   162010.4
Qu      41423 E=     -405.4773073941 steps=  447 RMS= 0.93783E-03 Markov E=    -405.2707560     t=   162011.6
Qu      41424 E=     -409.2426213137 steps=  454 RMS= 0.98511E-03 Markov E=    -405.4773074     t=   162013.0
Qu      41425 E=     -403.7515172198 steps=  558 RMS= 0.97564E-03 Markov E=    -409.2426213     t=   162014.7
Qu      41426 E=     -409.2426484288 steps=  530 RMS= 0.77010E-03 Markov E=    -409.2426213     t=   162016.4
Qu      41427 E=     -409.2426405345 steps=  336 RMS= 0.85691E-03 Markov E=    -409.2426484     t=   162017.2
Qu      41428 E=     -382.4357123822 steps=  520 RMS= 0.95242E-03 Markov E=    -409.2426405     t=   162018.8
Qu      41429 E=     -398.7641027242 steps=  672 RMS= 0.92933E-03 Markov E=    -409.2426405     t=   162021.1
Qu      41430 E=     -409.2426278690 steps=  306 RMS= 0.97738E-03 Markov E=    -409.2426405     t=   162021.9
Qu      41431 E=     -401.3773128767 steps=  536 RMS= 0.84549E-03 Markov E=    -409.2426279     t=   162023.5
Qu      41432 E=     2111.3411858918 steps=  741 RMS= 0.81284E-03 Markov E=    -409.2426279     t=   162026.1
Qu      41433 E=     -405.4976347975 steps=  496 RMS= 0.85991E-03 Markov E=    -409.2426279     t=   162027.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41434  did not converge
Qu      41434 E=     -388.3820362452 steps=  968 RMS= 0.86087     Markov E=    -405.4976348     t=   162031.0
Qu      41435 E=     -405.4773183976 steps=  358 RMS= 0.91004E-03 Markov E=    -405.4976348     t=   162032.0
Qu      41436 E=     -408.9207556253 steps=  466 RMS= 0.83466E-03 Markov E=    -405.4773184     t=   162033.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41437  did not converge
Qu      41437 E=   407365.3070424639 steps= 6496 RMS= 0.50372E-02 Markov E=    -408.9207556     t=   162062.4
Qu      41438 E=     -408.9207262583 steps=  357 RMS= 0.93393E-03 Markov E=    -408.9207556     t=   162063.4
Qu      41439 E=     -405.8294102305 steps=  449 RMS= 0.99270E-03 Markov E=    -408.9207263     t=   162064.7
Qu      41440 E=     -388.5604050901 steps=  864 RMS= 0.89675E-03 Markov E=    -408.9207263     t=   162067.7
Qu      41441 E=     -405.8492432503 steps=  631 RMS= 0.95265E-03 Markov E=    -408.9207263     t=   162069.7
Qu      41442 E=     -408.9207542491 steps=  411 RMS= 0.93932E-03 Markov E=    -408.9207263     t=   162070.9
Qu      41443 E=     -405.8294214067 steps=  618 RMS= 0.91857E-03 Markov E=    -408.9207542     t=   162072.9
Qu      41444 E=     -408.9207485065 steps=  427 RMS= 0.82567E-03 Markov E=    -408.9207542     t=   162074.1
Qu      41445 E=     -408.9207271356 steps=  357 RMS= 0.93619E-03 Markov E=    -408.9207485     t=   162075.0
Qu      41446 E=     -405.8518289475 steps=  627 RMS= 0.91109E-03 Markov E=    -408.9207271     t=   162077.1
Qu      41447 E=     -393.1720054970 steps=  454 RMS= 0.89277E-03 Markov E=    -408.9207271     t=   162078.4
Qu      41448 E=     -405.8294300922 steps=  464 RMS= 0.91153E-03 Markov E=    -408.9207271     t=   162079.8
Qu      41449 E=     -396.5240284608 steps=  782 RMS= 0.67625E-03 Markov E=    -408.9207271     t=   162082.5
Qu      41450 E=     -405.8294260676 steps=  523 RMS= 0.60851E-03 Markov E=    -408.9207271     t=   162084.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      41451 E=     -387.9803100456 steps=  617 RMS= 0.60137E-03 Markov E=    -405.8294261     t=   162086.1
Qu      41452 E=     -405.8294265956 steps=  479 RMS= 0.78908E-03 Markov E=    -405.8294261     t=   162087.5
Qu      41453 E=     -405.8294234285 steps=  530 RMS= 0.90173E-03 Markov E=    -405.8294266     t=   162089.1
Qu      41454 E=     -391.8215665588 steps=  702 RMS= 0.94675E-03 Markov E=    -405.8294234     t=   162091.5
Qu      41455 E=     -405.8294225896 steps=  705 RMS= 0.77618E-03 Markov E=    -405.8294234     t=   162093.9
Qu      41456 E=     -405.8307422790 steps=  746 RMS= 0.97921E-03 Markov E=    -405.8294226     t=   162096.4
Qu      41457 E=     -405.8293856035 steps=  346 RMS= 0.99826E-03 Markov E=    -405.8307423     t=   162097.3
Qu      41458 E=     -405.8293804391 steps=  369 RMS= 0.97754E-03 Markov E=    -405.8293856     t=   162098.3
Qu      41459 E=     -405.8293912581 steps=  344 RMS= 0.87752E-03 Markov E=    -405.8293804     t=   162099.2
Qu      41460 E=     -399.4662116799 steps=  785 RMS= 0.68668E-03 Markov E=    -405.8293913     t=   162102.0
Qu      41461 E=     -402.2916380952 steps=  446 RMS= 0.92265E-03 Markov E=    -405.8293913     t=   162103.3
Qu      41462 E=     -405.7408205072 steps=  422 RMS= 0.70960E-03 Markov E=    -405.8293913     t=   162104.4
Qu      41463 E=     -395.9011011227 steps=  527 RMS= 0.97676E-03 Markov E=    -405.7408205     t=   162106.0
Qu      41464 E=     -398.6193162981 steps=  479 RMS= 0.91697E-03 Markov E=    -405.7408205     t=   162107.5
Qu      41465 E=     -400.4484792665 steps=  664 RMS= 0.82252E-03 Markov E=    -405.7408205     t=   162109.7
Qu      41466 E=     -397.2212474556 steps=  471 RMS= 0.89807E-03 Markov E=    -405.7408205     t=   162111.1
Qu      41467 E=     -405.7408316354 steps=  620 RMS= 0.91401E-03 Markov E=    -405.7408205     t=   162113.1
Qu      41468 E=     -397.2116778546 steps=  652 RMS= 0.89941E-03 Markov E=    -405.7408316     t=   162115.2
Qu      41469 E=     2970.6212869275 steps= 1025 RMS= 0.97329E-03 Markov E=    -405.7408316     t=   162119.0
Qu      41470 E=     -403.4141189994 steps=  324 RMS= 0.99188E-03 Markov E=    -405.7408316     t=   162119.9
Qu      41471 E=     -405.7408221935 steps=  364 RMS= 0.72501E-03 Markov E=    -405.7408316     t=   162120.8
Qu      41472 E=     -397.0044694217 steps=  503 RMS= 0.93156E-03 Markov E=    -405.7408222     t=   162122.4
Qu      41473 E=     -405.7408072611 steps=  438 RMS= 0.95582E-03 Markov E=    -405.7408222     t=   162123.6
Qu      41474 E=     -393.7322033292 steps=  481 RMS= 0.95531E-03 Markov E=    -405.7408073     t=   162125.0
Qu      41475 E=     -401.8352684557 steps=  496 RMS= 0.92084E-03 Markov E=    -405.7408073     t=   162126.5
Qu      41476 E=     -395.0760825081 steps=  472 RMS= 0.97173E-03 Markov E=    -401.8352685     t=   162127.8
Qu      41477 E=     -382.4867080966 steps=  938 RMS= 0.97949E-03 Markov E=    -401.8352685     t=   162131.1
Qu      41478 E=     -408.5791137381 steps=  532 RMS= 0.88489E-03 Markov E=    -401.8352685     t=   162132.8
Qu      41479 E=     -392.5038378586 steps=  856 RMS= 0.82798E-03 Markov E=    -408.5791137     t=   162135.8
Qu      41480 E=     -405.3655497566 steps=  437 RMS= 0.68492E-03 Markov E=    -408.5791137     t=   162137.1
WARNING - Quench   41481  did not converge
Qu      41481 E=   919927.8982222888 steps=10000 RMS= 0.24214     Markov E=    -408.5791137     t=   162180.6
Qu      41482 E=     -405.0132113754 steps=  595 RMS= 0.82370E-03 Markov E=    -408.5791137     t=   162182.6
Qu      41483 E=     -399.0019786147 steps=  620 RMS= 0.86449E-03 Markov E=    -408.5791137     t=   162184.6
Qu      41484 E=     -409.4807450656 steps=  384 RMS= 0.93121E-03 Markov E=    -408.5791137     t=   162185.6
Qu      41485 E=     -408.5791024198 steps=  497 RMS= 0.95922E-03 Markov E=    -409.4807451     t=   162187.1
Qu      41486 E=     -405.3655386506 steps=  456 RMS= 0.82137E-03 Markov E=    -408.5791024     t=   162188.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41487  did not converge
Qu      41487 E=   559321.9883973087 steps=  119 RMS=  9703.3     Markov E=    -408.5791024     t=   162189.5
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      41488 E=     -408.5790878757 steps=  458 RMS= 0.95904E-03 Markov E=    -408.5791024     t=   162190.8
Qu      41489 E=     -397.2802181960 steps=  825 RMS= 0.62080E-03 Markov E=    -408.5790879     t=   162193.7
Qu      41490 E=     -405.0159028067 steps=  846 RMS= 0.84566E-03 Markov E=    -408.5790879     t=   162196.7
Qu      41491 E=     -409.4807601981 steps=  411 RMS= 0.93772E-03 Markov E=    -408.5790879     t=   162197.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41492  did not converge
Qu      41492 E=     -404.8342549079 steps=  982 RMS= 0.95165E-02 Markov E=    -409.4807602     t=   162202.4
Qu      41493 E=     -392.7526380704 steps=  502 RMS= 0.96771E-03 Markov E=    -409.4807602     t=   162204.2
Qu      41494 E=     -404.8118683189 steps=  464 RMS= 0.87630E-03 Markov E=    -409.4807602     t=   162205.7
Qu      41495 E=     -402.7091178682 steps=  438 RMS= 0.80203E-03 Markov E=    -409.4807602     t=   162207.1
Qu      41496 E=     -391.5750084807 steps=  960 RMS= 0.57952E-03 Markov E=    -409.4807602     t=   162211.4
Qu      41497 E=     -402.7091307056 steps=  396 RMS= 0.98429E-03 Markov E=    -409.4807602     t=   162212.6
Qu      41498 E=     -406.5515182594 steps=  640 RMS= 0.88600E-03 Markov E=    -409.4807602     t=   162215.1
Qu      41499 E=     -405.0527157401 steps=  495 RMS= 0.99791E-03 Markov E=    -409.4807602     t=   162216.8
Qu      41500 E=     -392.8966785766 steps=  622 RMS= 0.98217E-03 Markov E=    -409.4807602     t=   162219.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      41501 E=     -395.9071740484 steps=  930 RMS= 0.76283E-03 Markov E=    -409.4807602     t=   162223.4
WARNING - Quench   41502  did not converge
Qu      41502 E=  1015625.5249588040 steps=10000 RMS= 0.11608E-01 Markov E=    -409.4807602     t=   162278.9
Qu      41503 E=     -405.0527116888 steps=  447 RMS= 0.86593E-03 Markov E=    -409.4807602     t=   162280.4
Qu      41504 E=     -405.0527458014 steps=  610 RMS= 0.68858E-03 Markov E=    -409.4807602     t=   162282.7
Qu      41505 E=     -404.3177730465 steps=  424 RMS= 0.95332E-03 Markov E=    -409.4807602     t=   162284.0
Qu      41506 E=     -405.0527174561 steps=  323 RMS= 0.81570E-03 Markov E=    -409.4807602     t=   162284.9
Qu      41507 E=     -409.6803620323 steps=  785 RMS= 0.96110E-03 Markov E=    -409.4807602     t=   162288.2
Qu      41508 E=     -390.4865483156 steps=  585 RMS= 0.99714E-03 Markov E=    -409.6803620     t=   162290.3
Qu      41509 E=     -386.1034002963 steps=  553 RMS= 0.99635E-03 Markov E=    -409.6803620     t=   162292.4
Qu      41510 E=     -409.4807322377 steps=  455 RMS= 0.95360E-03 Markov E=    -409.6803620     t=   162293.8
Qu      41511 E=     -409.4807506304 steps=  343 RMS= 0.88286E-03 Markov E=    -409.4807322     t=   162294.8
Qu      41512 E=     -405.0527364565 steps=  374 RMS= 0.88971E-03 Markov E=    -409.4807506     t=   162295.9
Qu      41513 E=     -408.5791165307 steps=  484 RMS= 0.93629E-03 Markov E=    -409.4807506     t=   162297.6
Qu      41514 E=     -397.2634998145 steps=  777 RMS= 0.76020E-03 Markov E=    -408.5791165     t=   162300.8
Qu      41515 E=     -405.0132160963 steps=  533 RMS= 0.94948E-03 Markov E=    -408.5791165     t=   162302.7
Qu      41516 E=     -388.3789066605 steps= 1132 RMS= 0.80224E-03 Markov E=    -408.5791165     t=   162307.9
Qu      41517 E=     -405.3655217051 steps=  504 RMS= 0.96500E-03 Markov E=    -408.5791165     t=   162309.7
Qu      41518 E=     -373.9677464226 steps=  760 RMS= 0.98388E-03 Markov E=    -408.5791165     t=   162312.8
Qu      41519 E=     -400.3134941529 steps=  630 RMS= 0.71912E-03 Markov E=    -408.5791165     t=   162315.4
Qu      41520 E=     -405.3655423013 steps=  508 RMS= 0.94794E-03 Markov E=    -408.5791165     t=   162317.2
Qu      41521 E=     -403.1734443044 steps=  517 RMS= 0.76527E-03 Markov E=    -405.3655423     t=   162319.1
Qu      41522 E=     -393.9738809317 steps=  513 RMS= 0.99121E-03 Markov E=    -405.3655423     t=   162320.9
Qu      41523 E=     -404.1886921829 steps=  591 RMS= 0.87206E-03 Markov E=    -405.3655423     t=   162323.2
Qu      41524 E=     -402.6603477005 steps=  502 RMS= 0.87595E-03 Markov E=    -405.3655423     t=   162325.0
Qu      41525 E=     -405.3655253177 steps=  398 RMS= 0.85991E-03 Markov E=    -405.3655423     t=   162326.2
Qu      41526 E=     -405.0131838643 steps=  356 RMS= 0.93777E-03 Markov E=    -405.3655253     t=   162327.3
Qu      41527 E=     -379.4575948566 steps=  551 RMS= 0.88632E-03 Markov E=    -405.3655253     t=   162329.3
Qu      41528 E=     -387.5355837968 steps=  851 RMS= 0.93019E-03 Markov E=    -405.3655253     t=   162333.1
Qu      41529 E=     -405.3655379322 steps=  573 RMS= 0.96979E-03 Markov E=    -405.3655253     t=   162335.3
Qu      41530 E=     3274.9749849867 steps=  764 RMS= 0.57707E-03 Markov E=    -405.3655379     t=   162338.5
Qu      41531 E=     -401.6235283601 steps=  439 RMS= 0.99664E-03 Markov E=    -405.3655379     t=   162340.0
Qu      41532 E=     2092.4067542561 steps=  761 RMS= 0.98391E-03 Markov E=    -405.3655379     t=   162343.2
Qu      41533 E=     -372.9057059472 steps=  843 RMS= 0.62543E-03 Markov E=    -405.3655379     t=   162346.9
Qu      41534 E=     -393.9515102574 steps=  476 RMS= 0.99281E-03 Markov E=    -405.3655379     t=   162348.6
Qu      41535 E=     -401.8298829040 steps=  543 RMS= 0.96453E-03 Markov E=    -405.3655379     t=   162350.6
Qu      41536 E=     -405.3662244273 steps=  705 RMS= 0.99206E-03 Markov E=    -401.8298829     t=   162353.5
Qu      41537 E=     2974.3095996481 steps=  593 RMS= 0.97444E-03 Markov E=    -405.3662244     t=   162355.8
Qu      41538 E=     -405.3655438284 steps=  380 RMS= 0.98183E-03 Markov E=    -405.3662244     t=   162356.9
Qu      41539 E=     -403.8732540216 steps=  555 RMS= 0.92799E-03 Markov E=    -405.3655438     t=   162358.9
Qu      41540 E=     -408.5793604984 steps=  711 RMS= 0.74508E-03 Markov E=    -405.3655438     t=   162361.9
Qu      41541 E=     -404.8118703496 steps=  474 RMS= 0.89618E-03 Markov E=    -408.5793605     t=   162363.5
Qu      41542 E=     -403.8234324460 steps=  749 RMS= 0.78633E-03 Markov E=    -408.5793605     t=   162366.5
Qu      41543 E=     -386.9237401040 steps=  694 RMS= 0.88871E-03 Markov E=    -408.5793605     t=   162369.3
Qu      41544 E=     2974.3430184492 steps=  774 RMS= 0.80838E-03 Markov E=    -408.5793605     t=   162372.5
Qu      41545 E=     -403.8601665914 steps=  609 RMS= 0.91844E-03 Markov E=    -408.5793605     t=   162374.8
Qu      41546 E=     -407.9567286125 steps=  453 RMS= 0.98960E-03 Markov E=    -408.5793605     t=   162376.3
Qu      41547 E=     -404.6036075207 steps=  486 RMS= 0.94028E-03 Markov E=    -407.9567286     t=   162378.0
Qu      41548 E=     -397.5567816515 steps=  802 RMS= 0.99070E-03 Markov E=    -407.9567286     t=   162381.4
Qu      41549 E=     -404.2545407922 steps=  853 RMS= 0.97448E-03 Markov E=    -407.9567286     t=   162385.2
Qu      41550 E=     -404.6035949069 steps=  469 RMS= 0.94037E-03 Markov E=    -407.9567286     t=   162386.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      41551 E=     -396.0224556036 steps=  491 RMS= 0.81757E-03 Markov E=    -407.9567286     t=   162388.5
Qu      41552 E=     -396.4711092282 steps= 1176 RMS= 0.63908E-03 Markov E=    -407.9567286     t=   162394.0
Qu      41553 E=     -407.9566595435 steps=  312 RMS= 0.88237E-03 Markov E=    -407.9567286     t=   162394.9
Qu      41554 E=     -397.5567804174 steps=  547 RMS= 0.95364E-03 Markov E=    -407.9566595     t=   162396.9
Qu      41555 E=     -404.6036109167 steps=  431 RMS= 0.82117E-03 Markov E=    -407.9566595     t=   162398.3
Qu      41556 E=     -407.9566219144 steps=  330 RMS= 0.79808E-03 Markov E=    -407.9566595     t=   162399.2
Qu      41557 E=     -408.8326207581 steps=  763 RMS= 0.93732E-03 Markov E=    -407.9566219     t=   162402.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41558  did not converge
Qu      41558 E=     -393.6121860871 steps=  988 RMS= 0.16259     Markov E=    -408.8326208     t=   162407.0
Qu      41559 E=     -404.0508314129 steps=  509 RMS= 0.86563E-03 Markov E=    -408.8326208     t=   162408.9
Qu      41560 E=     -404.2885033140 steps=  733 RMS= 0.85128E-03 Markov E=    -408.8326208     t=   162412.0
Qu      41561 E=     -408.8612342226 steps=  933 RMS= 0.98889E-03 Markov E=    -408.8326208     t=   162416.2
Qu      41562 E=     -403.0594381171 steps=  490 RMS= 0.92444E-03 Markov E=    -408.8612342     t=   162417.9
Qu      41563 E=     -389.2937924320 steps= 1005 RMS= 0.94666E-03 Markov E=    -408.8612342     t=   162422.4
Qu      41564 E=     -408.8351193054 steps=  463 RMS= 0.97327E-03 Markov E=    -408.8612342     t=   162424.0
Qu      41565 E=     -404.2885619412 steps=  566 RMS= 0.88984E-03 Markov E=    -408.8351193     t=   162426.1
Qu      41566 E=     -387.5848278324 steps=  823 RMS= 0.85906E-03 Markov E=    -408.8351193     t=   162429.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41567  did not converge
Qu      41567 E=     -384.3120570578 steps=  991 RMS= 0.21226     Markov E=    -408.8351193     t=   162434.3
Qu      41568 E=     -398.2785767246 steps=  390 RMS= 0.86984E-03 Markov E=    -408.8351193     t=   162435.5
Qu      41569 E=     -365.8235626842 steps= 1106 RMS= 0.97798E-03 Markov E=    -408.8351193     t=   162440.5
Qu      41570 E=     2097.1479382032 steps=  712 RMS= 0.91691E-03 Markov E=    -408.8351193     t=   162443.4
Qu      41571 E=     -387.4425456768 steps=  726 RMS= 0.90521E-03 Markov E=    -408.8351193     t=   162446.4
Qu      41572 E=     -399.0415665834 steps=  434 RMS= 0.88390E-03 Markov E=    -408.8351193     t=   162447.8
Qu      41573 E=     -408.8351392961 steps=  673 RMS= 0.96279E-03 Markov E=    -408.8351193     t=   162450.6
Qu      41574 E=     -397.1726052712 steps=  472 RMS= 0.97722E-03 Markov E=    -408.8351393     t=   162452.2
Qu      41575 E=     -408.8351521822 steps=  309 RMS= 0.74028E-03 Markov E=    -408.8351393     t=   162453.0
Qu      41576 E=     -408.8351369057 steps=  336 RMS= 0.96371E-03 Markov E=    -408.8351522     t=   162454.0
Qu      41577 E=     -401.1663405488 steps=  596 RMS= 0.99828E-03 Markov E=    -408.8351369     t=   162456.4
Qu      41578 E=     -404.0508334956 steps=  488 RMS= 0.92214E-03 Markov E=    -408.8351369     t=   162458.1
Qu      41579 E=     -408.8351475881 steps=  340 RMS= 0.74621E-03 Markov E=    -408.8351369     t=   162459.0
Qu      41580 E=     -388.7928274736 steps=  636 RMS= 0.94807E-03 Markov E=    -408.8351476     t=   162461.4
WARNING - Quench   41581  did not converge
Qu      41581 E=  2740818.8515801440 steps=10000 RMS=  29.700     Markov E=    -408.8351476     t=   162518.7
Qu      41582 E=     -388.6100130253 steps=  754 RMS= 0.48793E-03 Markov E=    -408.8351476     t=   162521.9
Qu      41583 E=     -408.8351567683 steps=  344 RMS= 0.69512E-03 Markov E=    -408.8351476     t=   162522.9
Qu      41584 E=     -397.7529681012 steps=  542 RMS= 0.93253E-03 Markov E=    -408.8351568     t=   162524.9
Qu      41585 E=     -388.8264590410 steps=  834 RMS= 0.85014E-03 Markov E=    -408.8351568     t=   162528.5
Qu      41586 E=     -398.2785823757 steps=  343 RMS= 0.96564E-03 Markov E=    -408.8351568     t=   162529.5
Qu      41587 E=     -398.2785532038 steps=  762 RMS= 0.97087E-03 Markov E=    -408.8351568     t=   162532.7
Qu      41588 E=     -408.8351309044 steps=  337 RMS= 0.93308E-03 Markov E=    -408.8351568     t=   162533.6
Qu      41589 E=     -406.1568744725 steps=  569 RMS= 0.98304E-03 Markov E=    -408.8351309     t=   162535.8
Qu      41590 E=     -406.1568533405 steps=  371 RMS= 0.92825E-03 Markov E=    -408.8351309     t=   162536.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41591  did not converge
Qu      41591 E=   407366.6744306533 steps= 8308 RMS= 0.35512E-02 Markov E=    -408.8351309     t=   162584.8
Qu      41592 E=     -389.3522237035 steps=  701 RMS= 0.72532E-03 Markov E=    -408.8351309     t=   162587.6
Qu      41593 E=     -404.2885600842 steps=  621 RMS= 0.99098E-03 Markov E=    -408.8351309     t=   162590.1
Qu      41594 E=     -404.2885146199 steps=  427 RMS= 0.98694E-03 Markov E=    -408.8351309     t=   162591.4
Qu      41595 E=     -404.2885651596 steps=  495 RMS= 0.89970E-03 Markov E=    -408.8351309     t=   162593.2
Qu      41596 E=     -398.2790159853 steps=  564 RMS= 0.98836E-03 Markov E=    -408.8351309     t=   162595.3
Qu      41597 E=     -404.0508403315 steps=  645 RMS= 0.94136E-03 Markov E=    -408.8351309     t=   162597.7
Qu      41598 E=     -408.8351496701 steps=  372 RMS= 0.72815E-03 Markov E=    -408.8351309     t=   162598.8
Qu      41599 E=     -403.4285938611 steps=  623 RMS= 0.73367E-03 Markov E=    -408.8351497     t=   162601.3
Qu      41600 E=     -404.0615448143 steps=  606 RMS= 0.71050E-03 Markov E=    -408.8351497     t=   162603.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      41601 E=     -404.2885594579 steps=  409 RMS= 0.99767E-03 Markov E=    -408.8351497     t=   162605.0
Qu      41602 E=     -408.8300683658 steps=  556 RMS= 0.88656E-03 Markov E=    -408.8351497     t=   162606.9
Qu      41603 E=     2925.9595984612 steps=  841 RMS= 0.99372E-03 Markov E=    -408.8300684     t=   162610.5
Qu      41604 E=     -408.8303728769 steps=  599 RMS= 0.96353E-03 Markov E=    -408.8300684     t=   162612.7
Qu      41605 E=     -388.8970235060 steps=  826 RMS= 0.84456E-03 Markov E=    -408.8303729     t=   162616.3
Qu      41606 E=     -406.1568573496 steps=  576 RMS= 0.98393E-03 Markov E=    -408.8303729     t=   162618.4
Qu      41607 E=     -408.8351539139 steps=  316 RMS= 0.96163E-03 Markov E=    -408.8303729     t=   162619.2
Qu      41608 E=     -398.2790049001 steps=  522 RMS= 0.95198E-03 Markov E=    -408.8351539     t=   162621.1
Qu      41609 E=     -408.8352043335 steps=  824 RMS= 0.88220E-03 Markov E=    -408.8351539     t=   162624.6
Qu      41610 E=     -404.2885620981 steps=  645 RMS= 0.82439E-03 Markov E=    -408.8352043     t=   162627.1
Qu      41611 E=     -404.2885566992 steps=  434 RMS= 0.96305E-03 Markov E=    -408.8352043     t=   162628.5
Qu      41612 E=     -397.7529536309 steps=  506 RMS= 0.94823E-03 Markov E=    -408.8352043     t=   162630.3
Qu      41613 E=     -401.0584493452 steps=  567 RMS= 0.99203E-03 Markov E=    -408.8352043     t=   162632.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41614  did not converge
Qu      41614 E=   557877.9600645826 steps= 5465 RMS= 0.11765E-01 Markov E=    -408.8352043     t=   162662.7
Qu      41615 E=     -404.0508040593 steps=  663 RMS= 0.95243E-03 Markov E=    -408.8352043     t=   162665.4
Qu      41616 E=     -408.8351352864 steps=  306 RMS= 0.90807E-03 Markov E=    -408.8352043     t=   162666.2
Qu      41617 E=     -408.8351420467 steps=  381 RMS= 0.99760E-03 Markov E=    -408.8351353     t=   162667.4
Qu      41618 E=     -399.0415839993 steps=  499 RMS= 0.98791E-03 Markov E=    -408.8351420     t=   162669.2
Qu      41619 E=     -408.8351522446 steps=  359 RMS= 0.74995E-03 Markov E=    -408.8351420     t=   162670.2
Qu      41620 E=     -408.8351626899 steps=  813 RMS= 0.90520E-03 Markov E=    -408.8351522     t=   162673.8
Qu      41621 E=     -397.3210565004 steps=  448 RMS= 0.79725E-03 Markov E=    -408.8351627     t=   162675.3
Qu      41622 E=     -404.2885664885 steps=  365 RMS= 0.96713E-03 Markov E=    -408.8351627     t=   162676.4
Qu      41623 E=     -396.4897179750 steps=  448 RMS= 0.86523E-03 Markov E=    -408.8351627     t=   162677.9
Qu      41624 E=     -397.6198581802 steps=  795 RMS= 0.99096E-03 Markov E=    -408.8351627     t=   162681.4
Qu      41625 E=     -408.8351548363 steps=  453 RMS= 0.90434E-03 Markov E=    -408.8351627     t=   162682.9
Qu      41626 E=     -404.3137272244 steps=  493 RMS= 0.83158E-03 Markov E=    -408.8351548     t=   162684.5
Qu      41627 E=     -378.5291939582 steps=  534 RMS= 0.92499E-03 Markov E=    -404.3137272     t=   162686.5
Qu      41628 E=     -408.8351489845 steps=  469 RMS= 0.99824E-03 Markov E=    -404.3137272     t=   162688.0
Qu      41629 E=     -408.8351118966 steps=  452 RMS= 0.98062E-03 Markov E=    -408.8351490     t=   162689.5
Qu      41630 E=     -408.8351574327 steps=  486 RMS= 0.82807E-03 Markov E=    -408.8351119     t=   162691.1
Qu      41631 E=     -404.2885499033 steps=  474 RMS= 0.98098E-03 Markov E=    -408.8351574     t=   162692.7
Qu      41632 E=     -408.8351483550 steps=  477 RMS= 0.88051E-03 Markov E=    -408.8351574     t=   162694.4
Qu      41633 E=     -398.2790191147 steps=  624 RMS= 0.90867E-03 Markov E=    -408.8351484     t=   162696.7
Qu      41634 E=     -397.7529718339 steps=  437 RMS= 0.84620E-03 Markov E=    -408.8351484     t=   162698.1
Qu      41635 E=     -404.2885408893 steps=  627 RMS= 0.84941E-03 Markov E=    -408.8351484     t=   162700.6
Qu      41636 E=     -404.2958031270 steps=  710 RMS= 0.70377E-03 Markov E=    -408.8351484     t=   162703.5
Qu      41637 E=     -391.1784838478 steps=  485 RMS= 0.98249E-03 Markov E=    -408.8351484     t=   162705.1
Qu      41638 E=     -387.3533883513 steps=  597 RMS= 0.83963E-03 Markov E=    -408.8351484     t=   162707.5
Qu      41639 E=     -395.6846533946 steps=  436 RMS= 0.77915E-03 Markov E=    -408.8351484     t=   162708.9
Qu      41640 E=     -397.7529279960 steps=  438 RMS= 0.95072E-03 Markov E=    -408.8351484     t=   162710.3
Qu      41641 E=     -408.8351503358 steps=  634 RMS= 0.96319E-03 Markov E=    -408.8351484     t=   162712.9
Qu      41642 E=     -404.2885611832 steps=  439 RMS= 0.73303E-03 Markov E=    -408.8351503     t=   162714.3
Qu      41643 E=     -407.9566992977 steps=  370 RMS= 0.95353E-03 Markov E=    -408.8351503     t=   162715.4
Qu      41644 E=     -404.6070988586 steps=  681 RMS= 0.99195E-03 Markov E=    -407.9566993     t=   162718.2
Qu      41645 E=     -407.9566892021 steps=  415 RMS= 0.88775E-03 Markov E=    -407.9566993     t=   162719.5
Qu      41646 E=     -405.7121157258 steps=  551 RMS= 0.99296E-03 Markov E=    -407.9566892     t=   162721.5
Qu      41647 E=     -386.8911015016 steps=  663 RMS= 0.95731E-03 Markov E=    -407.9566892     t=   162724.3
Qu      41648 E=     -392.8545159280 steps=  514 RMS= 0.89960E-03 Markov E=    -407.9566892     t=   162726.1
Qu      41649 E=     -407.9567080659 steps=  504 RMS= 0.98562E-03 Markov E=    -407.9566892     t=   162727.8
Qu      41650 E=     -407.9567027893 steps=  438 RMS= 0.82473E-03 Markov E=    -407.9567081     t=   162729.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      41651 E=     -390.3928182522 steps=  687 RMS= 0.85227E-03 Markov E=    -407.9567028     t=   162732.0
Qu      41652 E=     2921.3371293632 steps=  918 RMS= 0.62880E-03 Markov E=    -407.9567028     t=   162736.0
Qu      41653 E=     -404.6077278465 steps=  715 RMS= 0.96606E-03 Markov E=    -407.9567028     t=   162738.9
Qu      41654 E=     -404.6035971001 steps=  623 RMS= 0.98142E-03 Markov E=    -407.9567028     t=   162741.4
Qu      41655 E=     2101.4081209788 steps=  521 RMS= 0.92152E-03 Markov E=    -404.6035971     t=   162743.2
Qu      41656 E=     -387.5324009731 steps=  464 RMS= 0.75013E-03 Markov E=    -404.6035971     t=   162744.7
Qu      41657 E=     -404.6067029565 steps=  777 RMS= 0.67820E-03 Markov E=    -404.6035971     t=   162748.0
Qu      41658 E=     -404.6036147189 steps=  503 RMS= 0.95553E-03 Markov E=    -404.6067030     t=   162749.7
Qu      41659 E=     -404.6036130746 steps=  487 RMS= 0.93191E-03 Markov E=    -404.6036147     t=   162751.4
Qu      41660 E=     -400.4057700888 steps=  388 RMS= 0.95718E-03 Markov E=    -404.6036131     t=   162752.6
Qu      41661 E=     -402.4248520190 steps=  474 RMS= 0.96972E-03 Markov E=    -404.6036131     t=   162754.2
Qu      41662 E=     -404.6036055865 steps=  504 RMS= 0.99199E-03 Markov E=    -404.6036131     t=   162756.0
Qu      41663 E=     -398.9182336680 steps=  591 RMS= 0.71578E-03 Markov E=    -404.6036056     t=   162758.2
Qu      41664 E=     -402.9827954841 steps=  924 RMS= 0.99639E-03 Markov E=    -404.6036056     t=   162762.2
Qu      41665 E=     -404.6036119249 steps=  480 RMS= 0.94659E-03 Markov E=    -404.6036056     t=   162763.8
Qu      41666 E=     -404.6036013017 steps=  465 RMS= 0.85116E-03 Markov E=    -404.6036119     t=   162765.4
Qu      41667 E=     -404.6035992329 steps=  370 RMS= 0.89913E-03 Markov E=    -404.6036013     t=   162766.5
Qu      41668 E=     -407.9567316433 steps=  653 RMS= 0.86018E-03 Markov E=    -404.6035992     t=   162769.1
Qu      41669 E=     -395.3373136836 steps=  894 RMS= 0.94127E-03 Markov E=    -407.9567316     t=   162773.0
Qu      41670 E=     -404.2545531002 steps=  480 RMS= 0.96746E-03 Markov E=    -407.9567316     t=   162774.7
Qu      41671 E=     -407.9569871652 steps=  670 RMS= 0.54743E-03 Markov E=    -407.9567316     t=   162777.3
Qu      41672 E=     -404.6034836712 steps=  753 RMS= 0.87975E-03 Markov E=    -407.9569872     t=   162780.4
Qu      41673 E=     -407.9567221211 steps=  467 RMS= 0.98084E-03 Markov E=    -407.9569872     t=   162781.9
Qu      41674 E=     -393.0001059365 steps=  491 RMS= 0.99175E-03 Markov E=    -407.9567221     t=   162783.6
Qu      41675 E=     -407.9567233052 steps=  557 RMS= 0.84461E-03 Markov E=    -407.9567221     t=   162785.6
Qu      41676 E=     -407.9567061126 steps=  386 RMS= 0.87803E-03 Markov E=    -407.9567233     t=   162786.8
Qu      41677 E=     -397.5562175612 steps=  473 RMS= 0.99732E-03 Markov E=    -407.9567061     t=   162788.4
Qu      41678 E=     -404.6035994015 steps=  486 RMS= 0.98867E-03 Markov E=    -407.9567061     t=   162790.0
Qu      41679 E=     2111.0389148202 steps=  695 RMS= 0.72026E-03 Markov E=    -407.9567061     t=   162792.8
Qu      41680 E=     -374.4312669347 steps=  704 RMS= 0.90521E-03 Markov E=    -407.9567061     t=   162795.6
Qu      41681 E=     -397.3212409636 steps=  489 RMS= 0.86508E-03 Markov E=    -407.9567061     t=   162797.3
Qu      41682 E=     -397.5562372735 steps=  498 RMS= 0.99126E-03 Markov E=    -407.9567061     t=   162799.0
Qu      41683 E=     -397.5265139678 steps=  884 RMS= 0.95709E-03 Markov E=    -407.9567061     t=   162802.8
Qu      41684 E=     -391.1028955338 steps=  929 RMS= 0.85967E-03 Markov E=    -407.9567061     t=   162806.9
Qu      41685 E=     -408.2720105338 steps=  584 RMS= 0.89157E-03 Markov E=    -407.9567061     t=   162809.1
Qu      41686 E=     -388.5501178631 steps=  965 RMS= 0.75752E-03 Markov E=    -408.2720105     t=   162813.4
Qu      41687 E=     -404.2545358792 steps=  423 RMS= 0.99696E-03 Markov E=    -408.2720105     t=   162814.5
Qu      41688 E=     -404.2545650471 steps=  700 RMS= 0.74008E-03 Markov E=    -408.2720105     t=   162816.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41689  did not converge
Qu      41689 E=   557865.9809928151 steps= 4502 RMS= 0.82378E-01 Markov E=    -408.2720105     t=   162836.9
Qu      41690 E=     -404.2543761378 steps=  731 RMS= 0.99083E-03 Markov E=    -408.2720105     t=   162839.4
Qu      41691 E=     -385.9990078845 steps=  649 RMS= 0.67504E-03 Markov E=    -408.2720105     t=   162841.5
Qu      41692 E=     -402.6132923674 steps=  512 RMS= 0.98729E-03 Markov E=    -408.2720105     t=   162843.1
Qu      41693 E=     -404.2545536730 steps=  470 RMS= 0.82772E-03 Markov E=    -408.2720105     t=   162844.5
Qu      41694 E=     -408.2719951676 steps=  372 RMS= 0.96173E-03 Markov E=    -408.2720105     t=   162845.4
Qu      41695 E=     -404.2545611654 steps=  447 RMS= 0.88156E-03 Markov E=    -408.2719952     t=   162846.7
Qu      41696 E=     -408.2720047626 steps=  421 RMS= 0.84044E-03 Markov E=    -408.2719952     t=   162847.9
Qu      41697 E=     -396.2708605738 steps=  430 RMS= 0.83713E-03 Markov E=    -408.2720048     t=   162849.1
Qu      41698 E=     -408.2719868584 steps=  356 RMS= 0.95297E-03 Markov E=    -408.2720048     t=   162850.0
Qu      41699 E=     -404.2588006563 steps=  561 RMS= 0.82635E-03 Markov E=    -408.2719869     t=   162851.8
Qu      41700 E=     -401.0556635152 steps=  500 RMS= 0.78121E-03 Markov E=    -408.2719869     t=   162853.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      41701 E=     -404.2449257408 steps=  747 RMS= 0.81538E-03 Markov E=    -408.2719869     t=   162855.9
Qu      41702 E=     -408.2720042244 steps=  336 RMS= 0.94568E-03 Markov E=    -408.2719869     t=   162856.7
Qu      41703 E=     -392.0409536795 steps=  987 RMS= 0.75843E-03 Markov E=    -408.2720042     t=   162860.4
Qu      41704 E=     -398.4110970665 steps=  982 RMS= 0.89321E-03 Markov E=    -408.2720042     t=   162863.9
Qu      41705 E=     -395.7083816085 steps=  511 RMS= 0.83865E-03 Markov E=    -408.2720042     t=   162865.4
Qu      41706 E=     -408.2719912099 steps=  345 RMS= 0.94911E-03 Markov E=    -408.2720042     t=   162866.3
Qu      41707 E=     -408.2720005031 steps=  437 RMS= 0.83058E-03 Markov E=    -408.2719912     t=   162867.6
Qu      41708 E=     -396.4823982918 steps=  644 RMS= 0.94878E-03 Markov E=    -408.2720005     t=   162869.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41709  did not converge
Qu      41709 E=   557882.4739514188 steps= 8317 RMS= 0.33828E-02 Markov E=    -408.2720005     t=   162906.8
Qu      41710 E=     -404.2545403988 steps=  452 RMS= 0.75603E-03 Markov E=    -408.2720005     t=   162908.1
Qu      41711 E=     -396.2708343862 steps=  692 RMS= 0.77808E-03 Markov E=    -408.2720005     t=   162910.4
Qu      41712 E=     -382.4718426001 steps=  501 RMS= 0.89536E-03 Markov E=    -408.2720005     t=   162911.8
Qu      41713 E=     -407.9567188783 steps=  536 RMS= 0.84000E-03 Markov E=    -408.2720005     t=   162913.5
Qu      41714 E=     -396.4710764918 steps=  706 RMS= 0.67256E-03 Markov E=    -407.9567189     t=   162915.9
Qu      41715 E=     -403.0970046084 steps=  763 RMS= 0.92017E-03 Markov E=    -407.9567189     t=   162918.6
Qu      41716 E=     2108.8933382611 steps=  725 RMS= 0.87804E-03 Markov E=    -407.9567189     t=   162921.0
Qu      41717 E=     -407.9567294981 steps=  451 RMS= 0.71983E-03 Markov E=    -407.9567189     t=   162922.3
Qu      41718 E=     -398.4384887355 steps=  661 RMS= 0.96492E-03 Markov E=    -407.9567295     t=   162924.5
Qu      41719 E=     -386.1627507422 steps=  490 RMS= 0.95494E-03 Markov E=    -407.9567295     t=   162926.0
Qu      41720 E=     -387.9976025938 steps=  917 RMS= 0.98776E-03 Markov E=    -407.9567295     t=   162929.3
Qu      41721 E=     -404.6182322991 steps=  510 RMS= 0.85171E-03 Markov E=    -407.9567295     t=   162930.9
Qu      41722 E=     -404.6035675353 steps=  652 RMS= 0.97245E-03 Markov E=    -407.9567295     t=   162933.0
Qu      41723 E=     -399.0086687948 steps=  420 RMS= 0.85518E-03 Markov E=    -407.9567295     t=   162934.2
Qu      41724 E=     -404.4775093470 steps=  606 RMS= 0.99385E-03 Markov E=    -407.9567295     t=   162936.2
Qu      41725 E=     -404.2456508567 steps=  879 RMS= 0.62455E-03 Markov E=    -407.9567295     t=   162939.3
Qu      41726 E=     -380.5168332190 steps=  628 RMS= 0.95200E-03 Markov E=    -407.9567295     t=   162941.4
Qu      41727 E=     -407.9567353045 steps=  602 RMS= 0.77325E-03 Markov E=    -407.9567295     t=   162943.3
Qu      41728 E=     -392.7529644774 steps=  459 RMS= 0.92380E-03 Markov E=    -407.9567353     t=   162944.7
Qu      41729 E=     -406.1765710607 steps=  456 RMS= 0.85168E-03 Markov E=    -407.9567353     t=   162946.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41730  did not converge
Qu      41730 E=     -389.3300684377 steps=  992 RMS= 0.46293     Markov E=    -407.9567353     t=   162949.5
Qu      41731 E=     3308.5190881242 steps=  681 RMS= 0.80467E-03 Markov E=    -407.9567353     t=   162951.8
Qu      41732 E=     -402.0212490318 steps=  618 RMS= 0.83751E-03 Markov E=    -407.9567353     t=   162953.8
Qu      41733 E=     -386.4543405715 steps=  744 RMS= 0.58934E-03 Markov E=    -407.9567353     t=   162956.3
Qu      41734 E=     -408.8351409144 steps=  400 RMS= 0.88119E-03 Markov E=    -407.9567353     t=   162957.4
Qu      41735 E=     -407.9566038821 steps=  338 RMS= 0.80364E-03 Markov E=    -408.8351409     t=   162958.3
Qu      41736 E=     -408.8351522122 steps=  411 RMS= 0.96281E-03 Markov E=    -408.8351409     t=   162959.4
Qu      41737 E=     -404.2885653494 steps=  483 RMS= 0.82992E-03 Markov E=    -408.8351522     t=   162960.9
Qu      41738 E=     -408.8351448678 steps=  472 RMS= 0.93791E-03 Markov E=    -408.8351522     t=   162962.3
Qu      41739 E=     -395.1142472421 steps=  617 RMS= 0.96358E-03 Markov E=    -408.8351449     t=   162964.3
Qu      41740 E=     -404.2963787818 steps=  787 RMS= 0.72012E-03 Markov E=    -408.8351449     t=   162967.0
Qu      41741 E=     -388.4793246276 steps=  500 RMS= 0.97069E-03 Markov E=    -408.8351449     t=   162968.5
Qu      41742 E=     -388.3819975297 steps=  820 RMS= 0.64049E-03 Markov E=    -408.8351449     t=   162971.4
Qu      41743 E=     -380.3524122665 steps=  774 RMS= 0.90087E-03 Markov E=    -408.8351449     t=   162974.0
Qu      41744 E=     -408.8351339615 steps=  291 RMS= 0.90450E-03 Markov E=    -408.8351449     t=   162974.7
Qu      41745 E=     -378.6247038062 steps=  563 RMS= 0.97879E-03 Markov E=    -408.8351340     t=   162976.5
Qu      41746 E=     -397.7529487044 steps=  473 RMS= 0.95570E-03 Markov E=    -408.8351340     t=   162977.9
Qu      41747 E=     -391.1344740948 steps=  743 RMS= 0.79618E-03 Markov E=    -408.8351340     t=   162980.5
Qu      41748 E=     -404.2885548682 steps=  425 RMS= 0.98684E-03 Markov E=    -408.8351340     t=   162981.7
Qu      41749 E=     -403.0594593380 steps=  485 RMS= 0.95953E-03 Markov E=    -408.8351340     t=   162983.1
Qu      41750 E=     -404.0508744693 steps=  560 RMS= 0.95413E-03 Markov E=    -408.8351340     t=   162984.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      41751 E=     -404.0508307232 steps=  507 RMS= 0.98595E-03 Markov E=    -404.0508745     t=   162986.4
Qu      41752 E=     -404.0508075671 steps=  385 RMS= 0.99536E-03 Markov E=    -404.0508307     t=   162987.5
Qu      41753 E=     -404.0427502605 steps=  660 RMS= 0.99215E-03 Markov E=    -404.0508076     t=   162989.7
Qu      41754 E=     -404.2545645732 steps=  580 RMS= 0.60712E-03 Markov E=    -404.0427503     t=   162991.5
Qu      41755 E=     -404.2558918405 steps=  693 RMS= 0.98463E-03 Markov E=    -404.2545646     t=   162993.9
WARNING - Quench   41756  did not converge
Qu      41756 E=   415037.9876850779 steps=10000 RMS= 0.26760E-01 Markov E=    -404.2558918     t=   163038.9
Qu      41757 E=     -404.2552577065 steps=  601 RMS= 0.94380E-03 Markov E=    -404.2558918     t=   163040.8
Qu      41758 E=     -388.9627346476 steps=  483 RMS= 0.98302E-03 Markov E=    -404.2552577     t=   163042.2
Qu      41759 E=     -403.5610799398 steps=  702 RMS= 0.85628E-03 Markov E=    -404.2552577     t=   163044.6
Qu      41760 E=     -403.5605060288 steps=  482 RMS= 0.96464E-03 Markov E=    -403.5610799     t=   163046.0
Qu      41761 E=     -407.5696842759 steps=  349 RMS= 0.90554E-03 Markov E=    -403.5605060     t=   163046.9
Qu      41762 E=     -395.5655985313 steps=  537 RMS= 0.96134E-03 Markov E=    -407.5696843     t=   163048.6
Qu      41763 E=     -403.5666973788 steps=  537 RMS= 0.94482E-03 Markov E=    -407.5696843     t=   163050.2
Qu      41764 E=     -396.3752413583 steps=  742 RMS= 0.69180E-03 Markov E=    -407.5696843     t=   163052.8
Qu      41765 E=     -403.3565151735 steps=  419 RMS= 0.76240E-03 Markov E=    -407.5696843     t=   163054.0
Qu      41766 E=     -403.5604761118 steps=  408 RMS= 0.89422E-03 Markov E=    -407.5696843     t=   163055.1
Qu      41767 E=     -403.5648874770 steps=  567 RMS= 0.93110E-03 Markov E=    -407.5696843     t=   163056.9
Qu      41768 E=   147609.3708374195 steps= 4620 RMS= 0.98920E-03 Markov E=    -407.5696843     t=   163076.9
Qu      41769 E=     -403.5604918151 steps=  471 RMS= 0.96265E-03 Markov E=    -407.5696843     t=   163078.2
Qu      41770 E=     -407.5697045558 steps=  335 RMS= 0.77257E-03 Markov E=    -407.5696843     t=   163079.1
Qu      41771 E=     -407.5696759289 steps=  341 RMS= 0.97315E-03 Markov E=    -407.5697046     t=   163080.0
Qu      41772 E=     -392.4974762421 steps=  444 RMS= 0.93601E-03 Markov E=    -407.5696759     t=   163081.3
Qu      41773 E=     -403.5605045641 steps=  495 RMS= 0.89950E-03 Markov E=    -407.5696759     t=   163082.8
Qu      41774 E=     -403.5665594121 steps=  504 RMS= 0.91702E-03 Markov E=    -407.5696759     t=   163084.3
Qu      41775 E=     -392.2625898029 steps=  892 RMS= 0.92431E-03 Markov E=    -407.5696759     t=   163087.5
Qu      41776 E=     -407.5696793964 steps=  287 RMS= 0.93514E-03 Markov E=    -407.5696759     t=   163088.2
Qu      41777 E=     -384.1987734271 steps=  434 RMS= 0.83248E-03 Markov E=    -407.5696794     t=   163089.4
Qu      41778 E=     -403.5605049919 steps=  485 RMS= 0.88527E-03 Markov E=    -407.5696794     t=   163090.8
WARNING - Quench   41779  did not converge
Qu      41779 E=   418148.0639392935 steps=10000 RMS= 0.47815     Markov E=    -407.5696794     t=   163135.4
Qu      41780 E=     -393.2776390492 steps=  681 RMS= 0.93774E-03 Markov E=    -407.5696794     t=   163137.7
Qu      41781 E=     -383.5009221343 steps=  899 RMS= 0.79486E-03 Markov E=    -407.5696794     t=   163140.8
Qu      41782 E=     -407.5696891708 steps=  425 RMS= 0.77481E-03 Markov E=    -407.5696794     t=   163142.0
Qu      41783 E=     -403.5605078499 steps=  500 RMS= 0.90976E-03 Markov E=    -407.5696892     t=   163143.6
Qu      41784 E=     -403.5605081063 steps=  427 RMS= 0.90117E-03 Markov E=    -407.5696892     t=   163144.8
Qu      41785 E=     -403.5605058961 steps=  519 RMS= 0.94249E-03 Markov E=    -407.5696892     t=   163146.4
Qu      41786 E=     -399.9393255571 steps=  423 RMS= 0.99243E-03 Markov E=    -407.5696892     t=   163147.5
Qu      41787 E=     -407.5696818008 steps=  312 RMS= 0.97615E-03 Markov E=    -407.5696892     t=   163148.3
Qu      41788 E=     -393.9491978910 steps=  618 RMS= 0.86072E-03 Markov E=    -407.5696818     t=   163150.3
Qu      41789 E=     -407.5696975777 steps=  277 RMS= 0.92112E-03 Markov E=    -407.5696818     t=   163151.0
Qu      41790 E=     -393.2760981229 steps=  785 RMS= 0.73085E-03 Markov E=    -407.5696976     t=   163153.7
Qu      41791 E=     -408.1470872076 steps=  403 RMS= 0.88509E-03 Markov E=    -407.5696976     t=   163154.8
Qu      41792 E=     -397.1201992475 steps=  612 RMS= 0.87464E-03 Markov E=    -408.1470872     t=   163156.8
Qu      41793 E=     -403.3732968951 steps=  520 RMS= 0.79820E-03 Markov E=    -408.1470872     t=   163158.3
Qu      41794 E=     -403.8327599812 steps=  369 RMS= 0.96848E-03 Markov E=    -408.1470872     t=   163159.3
Qu      41795 E=     -373.0298757065 steps=  710 RMS= 0.97421E-03 Markov E=    -408.1470872     t=   163161.7
Qu      41796 E=     -408.1470933905 steps=  345 RMS= 0.68741E-03 Markov E=    -408.1470872     t=   163162.6
Qu      41797 E=     -393.6633040458 steps=  523 RMS= 0.98953E-03 Markov E=    -408.1470934     t=   163164.2
Qu      41798 E=     -403.3565030886 steps=  493 RMS= 0.91306E-03 Markov E=    -408.1470934     t=   163165.7
Qu      41799 E=     -403.3586122460 steps=  614 RMS= 0.89061E-03 Markov E=    -408.1470934     t=   163167.6
Qu      41800 E=     -394.3838808992 steps=  396 RMS= 0.87330E-03 Markov E=    -408.1470934     t=   163168.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      41801 E=     -408.1470871591 steps=  513 RMS= 0.87860E-03 Markov E=    -408.1470934     t=   163170.3
Qu      41802 E=     -393.7036772806 steps=  481 RMS= 0.94687E-03 Markov E=    -408.1470872     t=   163171.7
Qu      41803 E=     -407.5697017611 steps=  385 RMS= 0.86146E-03 Markov E=    -408.1470872     t=   163172.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41804  did not converge
Qu      41804 E=   609774.9494715793 steps= 5502 RMS= 0.10531E-01 Markov E=    -408.1470872     t=   163197.2
Qu      41805 E=     -395.8658343512 steps=  401 RMS= 0.91967E-03 Markov E=    -408.1470872     t=   163198.3
Qu      41806 E=     -403.3565067928 steps=  446 RMS= 0.96957E-03 Markov E=    -408.1470872     t=   163199.6
Qu      41807 E=     -392.9228412116 steps=  802 RMS= 0.57546E-03 Markov E=    -408.1470872     t=   163202.3
Qu      41808 E=     -395.5620192503 steps=  379 RMS= 0.96582E-03 Markov E=    -408.1470872     t=   163203.3
Qu      41809 E=     -407.2831050296 steps=  453 RMS= 0.82604E-03 Markov E=    -408.1470872     t=   163204.7
Qu      41810 E=     -395.7350977776 steps=  355 RMS= 0.95202E-03 Markov E=    -408.1470872     t=   163205.6
Qu      41811 E=     -389.8195025317 steps=  641 RMS= 0.68301E-03 Markov E=    -408.1470872     t=   163207.7
Qu      41812 E=     -392.8889649345 steps=  735 RMS= 0.66525E-03 Markov E=    -408.1470872     t=   163210.1
Qu      41813 E=     -394.5138920999 steps=  720 RMS= 0.67103E-03 Markov E=    -408.1470872     t=   163212.6
Qu      41814 E=     -403.3560541137 steps=  624 RMS= 0.81535E-03 Markov E=    -408.1470872     t=   163214.6
Qu      41815 E=     -408.1470824683 steps=  388 RMS= 0.79472E-03 Markov E=    -408.1470872     t=   163215.6
WARNING - Quench   41816  did not converge
Qu      41816 E=  1014870.6199969050 steps=10000 RMS=  1.2127     Markov E=    -408.1470825     t=   163259.4
Qu      41817 E=     -385.8876706973 steps=  895 RMS= 0.96201E-03 Markov E=    -408.1470825     t=   163262.6
Qu      41818 E=     -403.3564988212 steps=  378 RMS= 0.88695E-03 Markov E=    -408.1470825     t=   163263.7
Qu      41819 E=     -403.3565041798 steps=  487 RMS= 0.93848E-03 Markov E=    -408.1470825     t=   163265.1
Qu      41820 E=     -391.4043951737 steps=  590 RMS= 0.84682E-03 Markov E=    -408.1470825     t=   163267.0
Qu      41821 E=     2927.8254439846 steps=  826 RMS= 0.98904E-03 Markov E=    -408.1470825     t=   163269.9
Qu      41822 E=     -396.4804044348 steps=  800 RMS= 0.91066E-03 Markov E=    -408.1470825     t=   163272.6
Qu      41823 E=     -403.3564924216 steps=  374 RMS= 0.68207E-03 Markov E=    -408.1470825     t=   163273.6
Qu      41824 E=     -386.6483323214 steps=  691 RMS= 0.78667E-03 Markov E=    -408.1470825     t=   163275.9
Qu      41825 E=     -408.1470856435 steps=  406 RMS= 0.88811E-03 Markov E=    -408.1470825     t=   163277.0
Qu      41826 E=     -398.8398310562 steps=  553 RMS= 0.93328E-03 Markov E=    -408.1470856     t=   163278.7
Qu      41827 E=     -408.1470722271 steps=  349 RMS= 0.81873E-03 Markov E=    -408.1470856     t=   163279.7
Qu      41828 E=     3298.4552938615 steps=  786 RMS= 0.94633E-03 Markov E=    -408.1470722     t=   163282.4
Qu      41829 E=   147671.6639192880 steps= 4183 RMS= 0.97150E-03 Markov E=    -408.1470722     t=   163300.5
Qu      41830 E=     -395.5620441591 steps=  376 RMS= 0.53367E-03 Markov E=    -408.1470722     t=   163301.5
Qu      41831 E=     -408.1472218057 steps=  691 RMS= 0.96131E-03 Markov E=    -408.1470722     t=   163303.8
Qu      41832 E=     -408.1470835835 steps=  306 RMS= 0.98714E-03 Markov E=    -408.1472218     t=   163304.6
Qu      41833 E=     -395.7351019868 steps=  427 RMS= 0.87546E-03 Markov E=    -408.1470836     t=   163305.8
Qu      41834 E=     -395.5620349403 steps=  395 RMS= 0.86480E-03 Markov E=    -408.1470836     t=   163306.9
Qu      41835 E=     -392.2177648680 steps=  680 RMS= 0.47302E-03 Markov E=    -408.1470836     t=   163309.1
Qu      41836 E=     -395.6518511532 steps=  552 RMS= 0.88005E-03 Markov E=    -408.1470836     t=   163310.8
Qu      41837 E=     -408.1470682400 steps=  293 RMS= 0.86590E-03 Markov E=    -408.1470836     t=   163311.5
Qu      41838 E=     -408.1470759770 steps=  327 RMS= 0.93025E-03 Markov E=    -408.1470682     t=   163312.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41839  did not converge
Qu      41839 E=   418584.6900794706 steps= 4734 RMS= 0.35473E-01 Markov E=    -408.1470760     t=   163333.4
Qu      41840 E=     -377.3868450221 steps=  744 RMS= 0.89282E-03 Markov E=    -408.1470760     t=   163336.0
Qu      41841 E=     -403.3564913308 steps=  476 RMS= 0.90692E-03 Markov E=    -408.1470760     t=   163337.5
Qu      41842 E=     -403.5666868274 steps=  506 RMS= 0.95593E-03 Markov E=    -408.1470760     t=   163339.0
Qu      41843 E=     -392.5096987735 steps=  705 RMS= 0.52659E-03 Markov E=    -408.1470760     t=   163341.4
Qu      41844 E=     -408.1470889899 steps=  417 RMS= 0.78933E-03 Markov E=    -408.1470760     t=   163342.6
Qu      41845 E=     -403.3564417482 steps=  400 RMS= 0.98405E-03 Markov E=    -408.1470890     t=   163343.7
Qu      41846 E=     -403.3565003523 steps=  463 RMS= 0.95696E-03 Markov E=    -408.1470890     t=   163345.1
Qu      41847 E=     -408.1470886050 steps=  472 RMS= 0.92474E-03 Markov E=    -408.1470890     t=   163346.5
Qu      41848 E=     -408.1470779953 steps=  348 RMS= 0.93788E-03 Markov E=    -408.1470886     t=   163347.4
Qu      41849 E=     -403.3575467959 steps=  533 RMS= 0.92235E-03 Markov E=    -408.1470780     t=   163349.0
Qu      41850 E=     -395.5620118238 steps=  395 RMS= 0.95520E-03 Markov E=    -408.1470780     t=   163350.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      41851 E=     -399.2098791566 steps=  845 RMS= 0.93353E-03 Markov E=    -408.1470780     t=   163353.0
Qu      41852 E=     -408.1470913843 steps=  339 RMS= 0.73951E-03 Markov E=    -408.1470780     t=   163353.8
Qu      41853 E=     -408.1470584400 steps=  309 RMS= 0.96093E-03 Markov E=    -408.1470914     t=   163354.6
Qu      41854 E=     -400.1927976122 steps=  399 RMS= 0.90303E-03 Markov E=    -408.1470584     t=   163355.7
Qu      41855 E=     -403.3565027335 steps=  417 RMS= 0.78680E-03 Markov E=    -408.1470584     t=   163356.9
Qu      41856 E=     -390.9966684449 steps=  387 RMS= 0.81972E-03 Markov E=    -408.1470584     t=   163357.9
Qu      41857 E=     -405.3164050535 steps=  538 RMS= 0.84036E-03 Markov E=    -408.1470584     t=   163359.6
Qu      41858 E=     -400.8257220623 steps=  365 RMS= 0.87013E-03 Markov E=    -408.1470584     t=   163360.5
Qu      41859 E=     -408.1470781853 steps=  341 RMS= 0.73676E-03 Markov E=    -408.1470584     t=   163361.4
Qu      41860 E=     -390.5903985001 steps=  615 RMS= 0.92595E-03 Markov E=    -408.1470782     t=   163363.4
Qu      41861 E=     -403.3565056592 steps=  398 RMS= 0.99787E-03 Markov E=    -408.1470782     t=   163364.5
Qu      41862 E=     -403.3564913611 steps=  394 RMS= 0.90885E-03 Markov E=    -408.1470782     t=   163365.6
Qu      41863 E=     -403.3564933557 steps=  399 RMS= 0.89834E-03 Markov E=    -408.1470782     t=   163366.7
Qu      41864 E=     -408.1470952682 steps=  594 RMS= 0.82330E-03 Markov E=    -408.1470782     t=   163368.6
Qu      41865 E=     -391.1559045013 steps=  824 RMS= 0.99970E-03 Markov E=    -408.1470953     t=   163371.5
Qu      41866 E=     -408.1738748918 steps=  706 RMS= 0.82712E-03 Markov E=    -408.1470953     t=   163373.8
Qu      41867 E=     -385.8877668349 steps=  783 RMS= 0.94740E-03 Markov E=    -408.1738749     t=   163376.5
Qu      41868 E=     -403.3565080058 steps=  400 RMS= 0.89105E-03 Markov E=    -408.1738749     t=   163377.6
Qu      41869 E=   418576.1115471486 steps= 4183 RMS= 0.98843E-03 Markov E=    -408.1738749     t=   163396.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41870  did not converge
Qu      41870 E=   401909.7510885740 steps= 7897 RMS= 0.50902E-02 Markov E=    -408.1738749     t=   163431.8
Qu      41871 E=     -387.6742480802 steps=  650 RMS= 0.71606E-03 Markov E=    -408.1738749     t=   163433.9
Qu      41872 E=     -408.1470947792 steps=  436 RMS= 0.72331E-03 Markov E=    -408.1738749     t=   163435.2
Qu      41873 E=     -408.1470778942 steps=  283 RMS= 0.94408E-03 Markov E=    -408.1470948     t=   163435.8
Qu      41874 E=     -408.1736912978 steps=  674 RMS= 0.73043E-03 Markov E=    -408.1470779     t=   163438.1
Qu      41875 E=     -391.2213329440 steps=  725 RMS= 0.96738E-03 Markov E=    -408.1736913     t=   163440.6
Qu      41876 E=     -386.6481733686 steps=  679 RMS= 0.86355E-03 Markov E=    -408.1736913     t=   163442.9
Qu      41877 E=     -395.4748189095 steps=  384 RMS= 0.84698E-03 Markov E=    -408.1736913     t=   163443.9
Qu      41878 E=     -408.1470688089 steps=  308 RMS= 0.92448E-03 Markov E=    -408.1736913     t=   163444.7
Qu      41879 E=     -407.2831055963 steps=  392 RMS= 0.74329E-03 Markov E=    -408.1470688     t=   163445.7
Qu      41880 E=     -389.5732534837 steps=  730 RMS= 0.94324E-03 Markov E=    -408.1470688     t=   163448.2
Qu      41881 E=     -388.4506210594 steps=  617 RMS= 0.62570E-03 Markov E=    -408.1470688     t=   163450.2
Qu      41882 E=     -391.1834019399 steps=  602 RMS= 0.75371E-03 Markov E=    -408.1470688     t=   163452.1
Qu      41883 E=     -408.1470872430 steps=  318 RMS= 0.82833E-03 Markov E=    -408.1470688     t=   163452.9
Qu      41884 E=     -391.2146435397 steps=  899 RMS= 0.76147E-03 Markov E=    -408.1470872     t=   163456.1
Qu      41885 E=     -378.1452026762 steps=  609 RMS= 0.94127E-03 Markov E=    -408.1470872     t=   163458.0
Qu      41886 E=     -391.7431191530 steps=  707 RMS= 0.73721E-03 Markov E=    -408.1470872     t=   163460.5
Qu      41887 E=     -408.1470828723 steps=  376 RMS= 0.93519E-03 Markov E=    -408.1470872     t=   163461.5
Qu      41888 E=     -403.3565348389 steps=  401 RMS= 0.94789E-03 Markov E=    -408.1470829     t=   163462.6
Qu      41889 E=     -394.0026054944 steps=  601 RMS= 0.92084E-03 Markov E=    -408.1470829     t=   163464.6
Qu      41890 E=     -405.9954336857 steps=  409 RMS= 0.87267E-03 Markov E=    -408.1470829     t=   163465.7
Qu      41891 E=     -405.9947164556 steps=  414 RMS= 0.91971E-03 Markov E=    -405.9954337     t=   163466.9
Qu      41892 E=     -403.5654494142 steps=  562 RMS= 0.85304E-03 Markov E=    -405.9947165     t=   163468.6
Qu      41893 E=     -405.9947091897 steps=  341 RMS= 0.86753E-03 Markov E=    -405.9947165     t=   163469.5
Qu      41894 E=     -398.2503668758 steps=  824 RMS= 0.61610E-03 Markov E=    -405.9947092     t=   163472.4
Qu      41895 E=     -399.2948093069 steps=  535 RMS= 0.81335E-03 Markov E=    -405.9947092     t=   163474.1
Qu      41896 E=     -385.6119701246 steps=  757 RMS= 0.90178E-03 Markov E=    -405.9947092     t=   163476.7
Qu      41897 E=     -405.9947096774 steps=  401 RMS= 0.95822E-03 Markov E=    -405.9947092     t=   163477.8
Qu      41898 E=     -405.6778919875 steps=  472 RMS= 0.82178E-03 Markov E=    -405.9947097     t=   163479.2
Qu      41899 E=     -402.1123277525 steps=  564 RMS= 0.89089E-03 Markov E=    -405.6778920     t=   163481.0
Qu      41900 E=     -402.1123282237 steps=  573 RMS= 0.99116E-03 Markov E=    -405.6778920     t=   163482.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      41901 E=     2989.3267513376 steps=  591 RMS= 0.86577E-03 Markov E=    -405.6778920     t=   163484.7
Qu      41902 E=     -398.2416786943 steps=  576 RMS= 0.78865E-03 Markov E=    -405.6778920     t=   163486.5
Qu      41903 E=     -391.2854729601 steps=  591 RMS= 0.98913E-03 Markov E=    -405.6778920     t=   163488.4
Qu      41904 E=     -385.9621474403 steps=  727 RMS= 0.80560E-03 Markov E=    -405.6778920     t=   163490.8
Qu      41905 E=     -394.9323346548 steps=  955 RMS= 0.88386E-03 Markov E=    -405.6778920     t=   163494.2
Qu      41906 E=     -396.5170528628 steps=  894 RMS= 0.90226E-03 Markov E=    -405.6778920     t=   163497.4
Qu      41907 E=     -397.9808302322 steps=  515 RMS= 0.98899E-03 Markov E=    -405.6778920     t=   163499.0
Qu      41908 E=     -395.3610338274 steps=  698 RMS= 0.70542E-03 Markov E=    -405.6778920     t=   163501.3
Qu      41909 E=     -402.1214248625 steps=  765 RMS= 0.57481E-03 Markov E=    -405.6778920     t=   163504.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41910  did not converge
Qu      41910 E=     -386.5080661504 steps=  992 RMS= 0.96392E-02 Markov E=    -405.6778920     t=   163507.6
Qu      41911 E=     -397.9938452917 steps=  784 RMS= 0.88560E-03 Markov E=    -405.6778920     t=   163510.3
Qu      41912 E=     -391.8809246924 steps=  440 RMS= 0.89779E-03 Markov E=    -405.6778920     t=   163511.5
Qu      41913 E=     -405.6778841084 steps=  398 RMS= 0.97855E-03 Markov E=    -405.6778920     t=   163512.6
Qu      41914 E=     -397.9808447937 steps=  597 RMS= 0.99238E-03 Markov E=    -405.6778841     t=   163514.5
Qu      41915 E=     -401.7793883537 steps=  499 RMS= 0.99879E-03 Markov E=    -405.6778841     t=   163516.0
Qu      41916 E=     -397.2566437333 steps=  387 RMS= 0.79930E-03 Markov E=    -405.6778841     t=   163517.0
Qu      41917 E=     -402.1123226713 steps=  529 RMS= 0.88726E-03 Markov E=    -405.6778841     t=   163518.7
Qu      41918 E=     -402.1123330516 steps=  439 RMS= 0.96098E-03 Markov E=    -405.6778841     t=   163519.9
Qu      41919 E=     -397.2566710413 steps=  469 RMS= 0.90530E-03 Markov E=    -405.6778841     t=   163521.3
Qu      41920 E=     -397.9809126480 steps=  582 RMS= 0.82163E-03 Markov E=    -405.6778841     t=   163523.1
Qu      41921 E=     -388.8736605919 steps=  513 RMS= 0.83740E-03 Markov E=    -405.6778841     t=   163524.7
Qu      41922 E=     -405.6778927754 steps=  463 RMS= 0.90389E-03 Markov E=    -405.6778841     t=   163526.0
Qu      41923 E=     -402.1123095314 steps=  450 RMS= 0.93318E-03 Markov E=    -405.6778928     t=   163527.3
Qu      41924 E=     -387.0310419983 steps=  726 RMS= 0.73796E-03 Markov E=    -405.6778928     t=   163529.8
Qu      41925 E=     -387.6816267717 steps=  745 RMS= 0.95878E-03 Markov E=    -405.6778928     t=   163532.3
Qu      41926 E=     -390.0849690765 steps=  726 RMS= 0.91163E-03 Markov E=    -405.6778928     t=   163534.8
Qu      41927 E=     2099.0008799817 steps= 1122 RMS= 0.73437E-03 Markov E=    -405.6778928     t=   163539.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41928  did not converge
Qu      41928 E=   407371.6549294202 steps= 7131 RMS= 0.19500E-02 Markov E=    -405.6778928     t=   163571.0
Qu      41929 E=     -405.6778674887 steps=  382 RMS= 0.99695E-03 Markov E=    -405.6778928     t=   163572.0
Qu      41930 E=     -391.9181604484 steps=  936 RMS= 0.79033E-03 Markov E=    -405.6778675     t=   163575.4
Qu      41931 E=     -402.1123367735 steps=  453 RMS= 0.91333E-03 Markov E=    -405.6778675     t=   163576.7
Qu      41932 E=     -391.4919464464 steps=  424 RMS= 0.91625E-03 Markov E=    -405.6778675     t=   163577.9
Qu      41933 E=     -392.9831615889 steps=  768 RMS= 0.82556E-03 Markov E=    -405.6778675     t=   163581.3
Qu      41934 E=     -401.7753090833 steps=  481 RMS= 0.96870E-03 Markov E=    -405.6778675     t=   163583.0
Qu      41935 E=     -401.7753054340 steps=  468 RMS= 0.85772E-03 Markov E=    -405.6778675     t=   163584.6
Qu      41936 E=     -405.6778874720 steps=  347 RMS= 0.72372E-03 Markov E=    -405.6778675     t=   163585.6
Qu      41937 E=     -378.3338777836 steps=  474 RMS= 0.92021E-03 Markov E=    -405.6778875     t=   163587.1
Qu      41938 E=     -398.2099307406 steps=  784 RMS= 0.71729E-03 Markov E=    -405.6778875     t=   163590.5
Qu      41939 E=     -398.2506206536 steps=  538 RMS= 0.83781E-03 Markov E=    -405.6778875     t=   163592.5
Qu      41940 E=     -405.6778783930 steps=  487 RMS= 0.74105E-03 Markov E=    -405.6778875     t=   163594.2
Qu      41941 E=     -382.5846401293 steps=  904 RMS= 0.95713E-03 Markov E=    -405.6778784     t=   163598.2
Qu      41942 E=     -398.8116636970 steps=  935 RMS= 0.89449E-03 Markov E=    -405.6778784     t=   163602.3
Qu      41943 E=     -402.1272794621 steps=  699 RMS= 0.90212E-03 Markov E=    -405.6778784     t=   163605.1
Qu      41944 E=     -398.2416807786 steps=  505 RMS= 0.94751E-03 Markov E=    -405.6778784     t=   163606.8
Qu      41945 E=     -398.2415912079 steps=  435 RMS= 0.91485E-03 Markov E=    -405.6778784     t=   163608.2
Qu      41946 E=     -390.4283174669 steps= 1360 RMS= 0.71972E-03 Markov E=    -405.6778784     t=   163614.7
Qu      41947 E=     -403.9295930134 steps=  666 RMS= 0.93307E-03 Markov E=    -405.6778784     t=   163617.5
Qu      41948 E=     -391.1064486557 steps=  790 RMS= 0.98178E-03 Markov E=    -405.6778784     t=   163620.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41949  did not converge
Qu      41949 E=     -395.7897822581 steps=  989 RMS=  9.5450     Markov E=    -405.6778784     t=   163625.5
Qu      41950 E=     -397.9710605896 steps=  902 RMS= 0.92390E-03 Markov E=    -405.6778784     t=   163629.4
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      41951 E=     -398.2503655618 steps=  686 RMS= 0.77080E-03 Markov E=    -405.6778784     t=   163632.1
Qu      41952 E=     -398.2481388048 steps=  807 RMS= 0.79633E-03 Markov E=    -405.6778784     t=   163635.6
Qu      41953 E=     -402.1123366714 steps=  504 RMS= 0.86881E-03 Markov E=    -405.6778784     t=   163637.4
Qu      41954 E=     -398.2586205168 steps=  875 RMS= 0.84364E-03 Markov E=    -405.6778784     t=   163641.2
Qu      41955 E=     -397.9810905076 steps=  665 RMS= 0.96898E-03 Markov E=    -405.6778784     t=   163643.8
Qu      41956 E=     -397.9921289341 steps=  886 RMS= 0.99377E-03 Markov E=    -405.6778784     t=   163647.6
Qu      41957 E=     -397.2566640025 steps=  484 RMS= 0.84384E-03 Markov E=    -405.6778784     t=   163649.3
Qu      41958 E=     -389.9826985217 steps=  587 RMS= 0.91877E-03 Markov E=    -405.6778784     t=   163651.5
Qu      41959 E=     -405.6778543610 steps=  357 RMS= 0.99495E-03 Markov E=    -405.6778784     t=   163652.5
Qu      41960 E=     -398.2504753169 steps=  785 RMS= 0.92334E-03 Markov E=    -405.6778544     t=   163655.9
WARNING - Quench   41961  did not converge
Qu      41961 E=  1644860.6059687500 steps=10000 RMS=  3.3173     Markov E=    -405.6778544     t=   163713.6
Qu      41962 E=     -405.6778563130 steps=  453 RMS= 0.72297E-03 Markov E=    -405.6778544     t=   163715.1
Qu      41963 E=     -395.8733833877 steps=  652 RMS= 0.87864E-03 Markov E=    -405.6778563     t=   163717.7
Qu      41964 E=     -405.6766971567 steps=  742 RMS= 0.86976E-03 Markov E=    -405.6778563     t=   163720.8
Qu      41965 E=     -395.8398665824 steps=  718 RMS= 0.75994E-03 Markov E=    -405.6766972     t=   163723.8
Qu      41966 E=     -401.0664986856 steps=  844 RMS= 0.98877E-03 Markov E=    -405.6766972     t=   163727.5
Qu      41967 E=     -398.2443967485 steps=  865 RMS= 0.83514E-03 Markov E=    -405.6766972     t=   163731.2
Qu      41968 E=     -402.1124564380 steps=  542 RMS= 0.93162E-03 Markov E=    -405.6766972     t=   163733.2
Qu      41969 E=     -402.1118983375 steps=  592 RMS= 0.92691E-03 Markov E=    -402.1124564     t=   163735.5
Qu      41970 E=     -391.9057333775 steps=  489 RMS= 0.90766E-03 Markov E=    -402.1118983     t=   163737.1
Qu      41971 E=     -401.1269982856 steps=  393 RMS= 0.92053E-03 Markov E=    -402.1118983     t=   163738.3
Qu      41972 E=     -398.2465347058 steps=  671 RMS= 0.88761E-03 Markov E=    -401.1269983     t=   163740.9
Qu      41973 E=     -405.6778713874 steps=  425 RMS= 0.91340E-03 Markov E=    -401.1269983     t=   163742.3
Qu      41974 E=     -405.6778730749 steps=  366 RMS= 0.72074E-03 Markov E=    -405.6778714     t=   163743.3
Qu      41975 E=     -402.1212457788 steps=  669 RMS= 0.83716E-03 Markov E=    -405.6778731     t=   163746.0
Qu      41976 E=     -405.6778608798 steps=  353 RMS= 0.79634E-03 Markov E=    -405.6778731     t=   163747.0
Qu      41977 E=     -399.2370877059 steps=  834 RMS= 0.73520E-03 Markov E=    -405.6778609     t=   163750.5
Qu      41978 E=     -401.9241642889 steps=  714 RMS= 0.74000E-03 Markov E=    -405.6778609     t=   163753.5
Qu      41979 E=     -398.2444016113 steps=  712 RMS= 0.83350E-03 Markov E=    -405.6778609     t=   163756.5
Qu      41980 E=     -398.5188741169 steps=  859 RMS= 0.88118E-03 Markov E=    -405.6778609     t=   163760.3
Qu      41981 E=     -402.1123376794 steps=  472 RMS= 0.79313E-03 Markov E=    -405.6778609     t=   163761.9
Qu      41982 E=     -397.9808862770 steps=  669 RMS= 0.76603E-03 Markov E=    -405.6778609     t=   163764.5
Qu      41983 E=     -395.8747432421 steps=  628 RMS= 0.92284E-03 Markov E=    -405.6778609     t=   163767.0
Qu      41984 E=     -405.6778745424 steps=  453 RMS= 0.95733E-03 Markov E=    -405.6778609     t=   163768.4
Qu      41985 E=     -405.6778674700 steps=  365 RMS= 0.93045E-03 Markov E=    -405.6778745     t=   163769.5
Qu      41986 E=     -390.5547026861 steps=  988 RMS= 0.96565E-03 Markov E=    -405.6778675     t=   163773.9
Qu      41987 E=     -398.2416572740 steps=  606 RMS= 0.62843E-03 Markov E=    -405.6778675     t=   163776.2
Qu      41988 E=     -398.2416710703 steps=  602 RMS= 0.62851E-03 Markov E=    -405.6778675     t=   163778.5
Qu      41989 E=     -382.2658807274 steps=  699 RMS= 0.97976E-03 Markov E=    -405.6778675     t=   163781.4
Qu      41990 E=     -398.2603579647 steps=  791 RMS= 0.64836E-03 Markov E=    -405.6778675     t=   163784.7
Qu      41991 E=     -398.2503535221 steps=  640 RMS= 0.81868E-03 Markov E=    -405.6778675     t=   163787.2
Qu      41992 E=     -402.1213987736 steps=  609 RMS= 0.89545E-03 Markov E=    -405.6778675     t=   163789.6
Qu      41993 E=     -390.4001887828 steps=  511 RMS= 0.92389E-03 Markov E=    -405.6778675     t=   163791.4
Qu      41994 E=     -398.7807930664 steps=  851 RMS= 0.91678E-03 Markov E=    -405.6778675     t=   163795.3
Qu      41995 E=     -405.6778676888 steps=  435 RMS= 0.88417E-03 Markov E=    -405.6778675     t=   163796.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   41996  did not converge
Qu      41996 E=   557878.7082982019 steps= 5750 RMS= 0.37918E-02 Markov E=    -405.6778677     t=   163830.1
Qu      41997 E=     -400.6457173430 steps=  607 RMS= 0.95016E-03 Markov E=    -405.6778677     t=   163832.5
Qu      41998 E=     -405.6778732310 steps=  308 RMS= 0.88557E-03 Markov E=    -405.6778677     t=   163833.3
Qu      41999 E=     -397.2281813961 steps=  506 RMS= 0.84392E-03 Markov E=    -405.6778732     t=   163835.1
Qu      42000 E=     -384.5329175776 steps=  714 RMS= 0.94206E-03 Markov E=    -405.6778732     t=   163838.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42001 E=     -397.9808482418 steps=  569 RMS= 0.93243E-03 Markov E=    -405.6778732     t=   163840.2
Qu      42002 E=     -393.4082317953 steps=  588 RMS= 0.85450E-03 Markov E=    -405.6778732     t=   163842.4
Qu      42003 E=     -396.6048512430 steps=  478 RMS= 0.96935E-03 Markov E=    -405.6778732     t=   163844.0
Qu      42004 E=     -385.0358428151 steps=  770 RMS= 0.86825E-03 Markov E=    -405.6778732     t=   163847.2
Qu      42005 E=     -394.4269063869 steps=  787 RMS= 0.91750E-03 Markov E=    -405.6778732     t=   163850.6
Qu      42006 E=     -395.3141714383 steps=  844 RMS= 0.71329E-03 Markov E=    -405.6778732     t=   163854.3
Qu      42007 E=     -405.6778471637 steps=  332 RMS= 0.96718E-03 Markov E=    -405.6778732     t=   163855.2
Qu      42008 E=     -405.6778928594 steps=  453 RMS= 0.85483E-03 Markov E=    -405.6778472     t=   163856.6
Qu      42009 E=     -405.6778859026 steps=  406 RMS= 0.66993E-03 Markov E=    -405.6778929     t=   163857.9
Qu      42010 E=     -398.2415408846 steps=  623 RMS= 0.67907E-03 Markov E=    -405.6778859     t=   163860.3
Qu      42011 E=     -390.3379824461 steps=  960 RMS= 0.99256E-03 Markov E=    -405.6778859     t=   163864.5
Qu      42012 E=     -405.6778627761 steps=  374 RMS= 0.68107E-03 Markov E=    -405.6778859     t=   163865.6
Qu      42013 E=     -405.6778329058 steps=  423 RMS= 0.92955E-03 Markov E=    -405.6778628     t=   163867.0
Qu      42014 E=     -398.2416286198 steps=  522 RMS= 0.98415E-03 Markov E=    -405.6778329     t=   163868.8
Qu      42015 E=     -405.6778521789 steps=  353 RMS= 0.97322E-03 Markov E=    -405.6778329     t=   163869.8
Qu      42016 E=     -388.9145432996 steps=  854 RMS= 0.81055E-03 Markov E=    -405.6778522     t=   163873.5
Qu      42017 E=     -398.2416666549 steps=  679 RMS= 0.98109E-03 Markov E=    -405.6778522     t=   163876.3
Qu      42018 E=     -402.1123176321 steps=  429 RMS= 0.97408E-03 Markov E=    -405.6778522     t=   163877.6
Qu      42019 E=     -402.1123007705 steps=  363 RMS= 0.88443E-03 Markov E=    -402.1123176     t=   163878.7
Qu      42020 E=     -398.2416978209 steps=  587 RMS= 0.98972E-03 Markov E=    -402.1123008     t=   163880.9
Qu      42021 E=     -397.4385000715 steps=  755 RMS= 0.64939E-03 Markov E=    -402.1123008     t=   163884.0
Qu      42022 E=     -402.1123247360 steps=  427 RMS= 0.98390E-03 Markov E=    -402.1123008     t=   163885.4
Qu      42023 E=     -402.1123091232 steps=  349 RMS= 0.87051E-03 Markov E=    -402.1123247     t=   163886.4
Qu      42024 E=     -395.8773004425 steps=  549 RMS= 0.96528E-03 Markov E=    -402.1123091     t=   163888.4
Qu      42025 E=   147603.8932696039 steps= 4197 RMS= 0.74811E-03 Markov E=    -402.1123091     t=   163911.9
Qu      42026 E=     -398.2416615668 steps=  522 RMS= 0.91780E-03 Markov E=    -402.1123091     t=   163913.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42027  did not converge
Qu      42027 E=     -386.5090487053 steps=  987 RMS= 0.11495E-01 Markov E=    -402.1123091     t=   163918.2
Qu      42028 E=     -402.1122972029 steps=  371 RMS= 0.96610E-03 Markov E=    -402.1123091     t=   163919.3
Qu      42029 E=     -398.2414281978 steps=  587 RMS= 0.96901E-03 Markov E=    -402.1122972     t=   163921.6
Qu      42030 E=     -408.1456885252 steps=  492 RMS= 0.91183E-03 Markov E=    -402.1122972     t=   163923.3
Qu      42031 E=     -408.1456941360 steps=  376 RMS= 0.94238E-03 Markov E=    -408.1456885     t=   163924.4
Qu      42032 E=     -389.5825648549 steps=  702 RMS= 0.94794E-03 Markov E=    -408.1456941     t=   163927.2
Qu      42033 E=     -393.6649216400 steps=  472 RMS= 0.98368E-03 Markov E=    -408.1456941     t=   163928.7
Qu      42034 E=     -403.6162929443 steps=  461 RMS= 0.84583E-03 Markov E=    -408.1456941     t=   163930.3
Qu      42035 E=     -403.6160061237 steps= 1181 RMS= 0.76812E-03 Markov E=    -408.1456941     t=   163935.9
Qu      42036 E=     -407.2830446128 steps=  637 RMS= 0.73234E-03 Markov E=    -408.1456941     t=   163938.4
Qu      42037 E=     -408.1456695142 steps=  338 RMS= 0.86899E-03 Markov E=    -408.1456941     t=   163939.4
Qu      42038 E=     -408.1456970344 steps=  320 RMS= 0.97195E-03 Markov E=    -408.1456695     t=   163940.3
Qu      42039 E=     -403.6162779855 steps=  454 RMS= 0.96724E-03 Markov E=    -408.1456970     t=   163941.8
Qu      42040 E=     -397.0669327570 steps=  525 RMS= 0.96391E-03 Markov E=    -408.1456970     t=   163943.6
Qu      42041 E=     -403.3334223467 steps=  799 RMS= 0.96686E-03 Markov E=    -408.1456970     t=   163947.0
Qu      42042 E=     -403.3565027217 steps=  464 RMS= 0.95781E-03 Markov E=    -408.1456970     t=   163948.5
Qu      42043 E=     -403.6238444517 steps=  452 RMS= 0.96027E-03 Markov E=    -408.1456970     t=   163950.0
Qu      42044 E=     -403.6163014427 steps=  417 RMS= 0.78868E-03 Markov E=    -408.1456970     t=   163951.4
Qu      42045 E=   147604.5264095087 steps= 3802 RMS= 0.86447E-03 Markov E=    -408.1456970     t=   163971.8
Qu      42046 E=     -403.6162914558 steps=  448 RMS= 0.80474E-03 Markov E=    -408.1456970     t=   163973.3
Qu      42047 E=     -408.1457070259 steps=  513 RMS= 0.90527E-03 Markov E=    -403.6162915     t=   163975.1
Qu      42048 E=     -402.4442496051 steps=  673 RMS= 0.81974E-03 Markov E=    -408.1457070     t=   163977.8
Qu      42049 E=     -402.4445544810 steps=  741 RMS= 0.92944E-03 Markov E=    -408.1457070     t=   163980.7
Qu      42050 E=     -373.1173558279 steps=  709 RMS= 0.90447E-03 Markov E=    -408.1457070     t=   163983.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      42051 E=     -395.7180331755 steps=  521 RMS= 0.78924E-03 Markov E=    -408.1457070     t=   163985.7
Qu      42052 E=     -403.3569567272 steps=  745 RMS= 0.91749E-03 Markov E=    -408.1457070     t=   163988.8
Qu      42053 E=     -391.8986650231 steps=  831 RMS= 0.79576E-03 Markov E=    -408.1457070     t=   163992.4
Qu      42054 E=     -408.1456980797 steps=  386 RMS= 0.85689E-03 Markov E=    -408.1457070     t=   163993.6
Qu      42055 E=     -403.6162868598 steps=  614 RMS= 0.85291E-03 Markov E=    -408.1456981     t=   163996.0
Qu      42056 E=     -408.1456750562 steps=  310 RMS= 0.95617E-03 Markov E=    -408.1456981     t=   163996.9
Qu      42057 E=     -408.1456854149 steps=  292 RMS= 0.91349E-03 Markov E=    -408.1456751     t=   163997.6
Qu      42058 E=     -395.8723995534 steps=  533 RMS= 0.92103E-03 Markov E=    -408.1456854     t=   163999.6
Qu      42059 E=     -408.1456567834 steps=  787 RMS= 0.87301E-03 Markov E=    -408.1456854     t=   164003.0
Qu      42060 E=     -403.3565087633 steps=  548 RMS= 0.99754E-03 Markov E=    -408.1456568     t=   164005.0
Qu      42061 E=     -408.1456979506 steps=  722 RMS= 0.95652E-03 Markov E=    -408.1456568     t=   164008.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42062  did not converge
Qu      42062 E=     -401.6697900579 steps=  992 RMS=  4.7662     Markov E=    -408.1456980     t=   164012.5
Qu      42063 E=     -403.6163000067 steps=  474 RMS= 0.93955E-03 Markov E=    -408.1456980     t=   164014.1
Qu      42064 E=     -389.4932418647 steps=  894 RMS= 0.94555E-03 Markov E=    -408.1456980     t=   164018.0
Qu      42065 E=     -403.6162943513 steps=  417 RMS= 0.71971E-03 Markov E=    -408.1456980     t=   164019.3
Qu      42066 E=     -403.6162818755 steps=  550 RMS= 0.72714E-03 Markov E=    -408.1456980     t=   164021.3
Qu      42067 E=     -401.2717347527 steps=  495 RMS= 0.88219E-03 Markov E=    -408.1456980     t=   164022.9
Qu      42068 E=     -403.6162926029 steps=  436 RMS= 0.92508E-03 Markov E=    -408.1456980     t=   164024.4
Qu      42069 E=     -403.6162740711 steps=  411 RMS= 0.94210E-03 Markov E=    -408.1456980     t=   164025.7
Qu      42070 E=     -387.7094527333 steps=  684 RMS= 0.84857E-03 Markov E=    -408.1456980     t=   164028.5
Qu      42071 E=     -408.1456872698 steps=  385 RMS= 0.94143E-03 Markov E=    -408.1456980     t=   164029.6
Qu      42072 E=     -388.1923280203 steps=  778 RMS= 0.86643E-03 Markov E=    -408.1456873     t=   164032.8
Qu      42073 E=     -407.2830922366 steps=  626 RMS= 0.88912E-03 Markov E=    -408.1456873     t=   164035.2
Qu      42074 E=     -408.1456791930 steps=  359 RMS= 0.82785E-03 Markov E=    -408.1456873     t=   164036.3
Qu      42075 E=     -403.3672459205 steps=  720 RMS= 0.64774E-03 Markov E=    -408.1456792     t=   164039.2
Qu      42076 E=     -403.6162826865 steps=  511 RMS= 0.91087E-03 Markov E=    -408.1456792     t=   164041.0
Qu      42077 E=     -408.1456769816 steps=  687 RMS= 0.85254E-03 Markov E=    -408.1456792     t=   164043.8
Qu      42078 E=     -403.3672382987 steps=  796 RMS= 0.71713E-03 Markov E=    -408.1456770     t=   164047.1
Qu      42079 E=     -387.2238021140 steps=  614 RMS= 0.81103E-03 Markov E=    -408.1456770     t=   164049.5
Qu      42080 E=     -392.0914948565 steps=  527 RMS= 0.83826E-03 Markov E=    -408.1456770     t=   164051.4
Qu      42081 E=     -390.9499122909 steps=  722 RMS= 0.86560E-03 Markov E=    -408.1456770     t=   164054.4
Qu      42082 E=     -403.6162728521 steps=  713 RMS= 0.52555E-03 Markov E=    -408.1456770     t=   164057.3
Qu      42083 E=     -403.6162908767 steps=  504 RMS= 0.83893E-03 Markov E=    -408.1456770     t=   164059.1
Qu      42084 E=     -398.6939572052 steps=  602 RMS= 0.84944E-03 Markov E=    -408.1456770     t=   164061.5
Qu      42085 E=     -388.0746299521 steps=  786 RMS= 0.81517E-03 Markov E=    -408.1456770     t=   164064.8
Qu      42086 E=     -395.6082818255 steps=  504 RMS= 0.93928E-03 Markov E=    -408.1456770     t=   164066.6
Qu      42087 E=     -403.3565189285 steps=  466 RMS= 0.70885E-03 Markov E=    -408.1456770     t=   164068.2
Qu      42088 E=     -387.1534228728 steps=  641 RMS= 0.92086E-03 Markov E=    -408.1456770     t=   164070.7
Qu      42089 E=     -390.9832194836 steps=  594 RMS= 0.73011E-03 Markov E=    -408.1456770     t=   164073.0
Qu      42090 E=     -408.1456753896 steps=  415 RMS= 0.85052E-03 Markov E=    -408.1456770     t=   164074.3
Qu      42091 E=     -403.3640746636 steps=  682 RMS= 0.94391E-03 Markov E=    -408.1456754     t=   164077.0
Qu      42092 E=     -403.6224371040 steps=  540 RMS= 0.86382E-03 Markov E=    -408.1456754     t=   164078.9
Qu      42093 E=     -408.1456048456 steps=  916 RMS= 0.85419E-03 Markov E=    -408.1456754     t=   164083.1
Qu      42094 E=     -408.1457036652 steps=  466 RMS= 0.77673E-03 Markov E=    -408.1456048     t=   164084.6
Qu      42095 E=     -387.4924472540 steps=  771 RMS= 0.85726E-03 Markov E=    -408.1457037     t=   164087.7
Qu      42096 E=     -408.1456940600 steps=  502 RMS= 0.97003E-03 Markov E=    -408.1457037     t=   164089.5
Qu      42097 E=     -394.4522344133 steps=  564 RMS= 0.89232E-03 Markov E=    -408.1456941     t=   164091.6
Qu      42098 E=     -391.2626478900 steps=  501 RMS= 0.93839E-03 Markov E=    -408.1456941     t=   164093.3
Qu      42099 E=     -408.1456462348 steps=  530 RMS= 0.87936E-03 Markov E=    -408.1456941     t=   164095.2
WARNING - Quench   42100  did not converge
Qu      42100 E=   966954.0710894010 steps=10000 RMS=  1.1683     Markov E=    -408.1456462     t=   164152.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42101 E=     -403.6162953967 steps=  401 RMS= 0.91897E-03 Markov E=    -408.1456462     t=   164154.0
Qu      42102 E=     -408.1456946998 steps=  381 RMS= 0.83599E-03 Markov E=    -408.1456462     t=   164155.1
Qu      42103 E=     -385.3918316674 steps=  882 RMS= 0.72413E-03 Markov E=    -408.1456947     t=   164159.1
Qu      42104 E=     -403.6162300745 steps=  445 RMS= 0.93254E-03 Markov E=    -408.1456947     t=   164160.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42105  did not converge
Qu      42105 E=   557878.9884983989 steps= 6800 RMS= 0.36376E-02 Markov E=    -408.1456947     t=   164199.0
Qu      42106 E=     -408.1456219434 steps=  655 RMS= 0.99123E-03 Markov E=    -408.1456947     t=   164201.6
Qu      42107 E=     -408.1456727623 steps=  375 RMS= 0.91884E-03 Markov E=    -408.1456219     t=   164202.7
Qu      42108 E=     -403.3089745706 steps=  702 RMS= 0.81243E-03 Markov E=    -408.1456728     t=   164205.6
Qu      42109 E=     -397.5998101201 steps=  564 RMS= 0.66699E-03 Markov E=    -408.1456728     t=   164207.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42110  did not converge
Qu      42110 E=   407363.8700954596 steps= 6621 RMS= 0.17889E-02 Markov E=    -408.1456728     t=   164244.9
Qu      42111 E=     -391.7863333775 steps=  440 RMS= 0.85015E-03 Markov E=    -408.1456728     t=   164246.3
Qu      42112 E=     -408.1456887772 steps=  407 RMS= 0.88910E-03 Markov E=    -408.1456728     t=   164247.6
Qu      42113 E=     -392.9001767441 steps=  594 RMS= 0.84288E-03 Markov E=    -408.1456888     t=   164249.8
WARNING - Quench   42114  did not converge
Qu      42114 E=   919929.3427778493 steps=10000 RMS= 0.41297     Markov E=    -408.1456888     t=   164306.4
Qu      42115 E=     -408.1456936684 steps=  364 RMS= 0.98891E-03 Markov E=    -408.1456888     t=   164307.5
Qu      42116 E=     -394.2737951071 steps=  726 RMS= 0.97375E-03 Markov E=    -408.1456937     t=   164310.5
Qu      42117 E=     -397.1350550142 steps=  714 RMS= 0.89903E-03 Markov E=    -408.1456937     t=   164313.4
Qu      42118 E=     -405.4490723435 steps=  395 RMS= 0.68788E-03 Markov E=    -408.1456937     t=   164314.6
Qu      42119 E=     -388.1927142694 steps=  521 RMS= 0.95673E-03 Markov E=    -408.1456937     t=   164316.5
Qu      42120 E=     -384.3757002869 steps=  619 RMS= 0.99253E-03 Markov E=    -408.1456937     t=   164318.8
Qu      42121 E=     -408.1456897156 steps=  414 RMS= 0.91956E-03 Markov E=    -408.1456937     t=   164320.2
Qu      42122 E=     -383.9191905695 steps=  513 RMS= 0.64015E-03 Markov E=    -408.1456897     t=   164322.0
Qu      42123 E=     -403.6240656219 steps=  456 RMS= 0.79927E-03 Markov E=    -408.1456897     t=   164323.5
Qu      42124 E=     -391.7120598410 steps=  449 RMS= 0.91656E-03 Markov E=    -408.1456897     t=   164325.0
Qu      42125 E=     -408.1457096785 steps=  612 RMS= 0.77691E-03 Markov E=    -408.1456897     t=   164327.4
Qu      42126 E=     -408.1456528008 steps=  448 RMS= 0.87512E-03 Markov E=    -408.1457097     t=   164328.9
WARNING - Quench   42127  did not converge
Qu      42127 E=   407367.4845986721 steps=10000 RMS= 0.11451     Markov E=    -408.1456528     t=   164385.7
Qu      42128 E=     -408.1457082203 steps=  432 RMS= 0.71997E-03 Markov E=    -408.1456528     t=   164387.1
Qu      42129 E=     -403.6162888843 steps=  408 RMS= 0.92148E-03 Markov E=    -408.1457082     t=   164388.4
Qu      42130 E=     -392.7769584850 steps=  714 RMS= 0.92276E-03 Markov E=    -408.1457082     t=   164391.3
Qu      42131 E=     -402.4443632483 steps=  861 RMS= 0.77719E-03 Markov E=    -408.1457082     t=   164394.9
Qu      42132 E=     2971.5228868781 steps= 1102 RMS= 0.96858E-03 Markov E=    -408.1457082     t=   164400.1
Qu      42133 E=     -408.1456897114 steps=  373 RMS= 0.96861E-03 Markov E=    -408.1457082     t=   164401.2
Qu      42134 E=     -402.5607058299 steps=  402 RMS= 0.94349E-03 Markov E=    -408.1456897     t=   164402.4
Qu      42135 E=     -408.1456949970 steps=  349 RMS= 0.81982E-03 Markov E=    -408.1456897     t=   164403.4
Qu      42136 E=     -408.1456888207 steps=  348 RMS= 0.88722E-03 Markov E=    -408.1456950     t=   164404.4
Qu      42137 E=     -391.2627400827 steps=  540 RMS= 0.91275E-03 Markov E=    -408.1456888     t=   164406.3
Qu      42138 E=     2972.6732268120 steps= 1501 RMS= 0.94573E-03 Markov E=    -408.1456888     t=   164413.8
Qu      42139 E=     -388.1926478609 steps=  711 RMS= 0.94571E-03 Markov E=    -408.1456888     t=   164416.7
Qu      42140 E=     -403.6162842588 steps=  435 RMS= 0.88192E-03 Markov E=    -408.1456888     t=   164418.1
Qu      42141 E=     -403.3565132921 steps=  491 RMS= 0.71888E-03 Markov E=    -408.1456888     t=   164419.8
Qu      42142 E=     -408.1456807784 steps=  392 RMS= 0.88611E-03 Markov E=    -408.1456888     t=   164421.0
Qu      42143 E=     -408.1456742866 steps=  450 RMS= 0.95451E-03 Markov E=    -408.1456808     t=   164422.5
Qu      42144 E=     -401.4621991234 steps=  391 RMS= 0.99930E-03 Markov E=    -408.1456743     t=   164423.7
Qu      42145 E=     -397.5995424650 steps=  482 RMS= 0.88970E-03 Markov E=    -408.1456743     t=   164425.3
Qu      42146 E=     -391.5688233369 steps=  833 RMS= 0.95290E-03 Markov E=    -408.1456743     t=   164428.9
Qu      42147 E=     -394.5023913532 steps=  623 RMS= 0.97809E-03 Markov E=    -408.1456743     t=   164431.3
Qu      42148 E=     -408.1456755107 steps=  522 RMS= 0.61565E-03 Markov E=    -408.1456743     t=   164433.2
Qu      42149 E=     -408.1456274771 steps=  445 RMS= 0.99512E-03 Markov E=    -408.1456755     t=   164434.7
Qu      42150 E=     -408.1456269085 steps=  568 RMS= 0.58478E-03 Markov E=    -408.1456275     t=   164436.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      42151 E=     -408.1456885460 steps=  489 RMS= 0.89368E-03 Markov E=    -408.1456269     t=   164438.6
Qu      42152 E=     -408.1456654711 steps=  510 RMS= 0.99253E-03 Markov E=    -408.1456885     t=   164440.4
Qu      42153 E=     -402.4442534596 steps=  669 RMS= 0.62973E-03 Markov E=    -408.1456655     t=   164443.1
Qu      42154 E=     -408.1456862055 steps=  354 RMS= 0.85392E-03 Markov E=    -408.1456655     t=   164444.1
WARNING - Quench   42155  did not converge
Qu      42155 E=   971911.6888256706 steps=10000 RMS= 0.22034     Markov E=    -408.1456862     t=   164500.7
Qu      42156 E=     -407.2830718815 steps=  466 RMS= 0.87336E-03 Markov E=    -408.1456862     t=   164502.2
Qu      42157 E=     -381.1418227830 steps=  548 RMS= 0.96278E-03 Markov E=    -407.2830719     t=   164504.3
Qu      42158 E=     3267.6272276399 steps=  657 RMS= 0.94790E-03 Markov E=    -407.2830719     t=   164506.9
Qu      42159 E=     -398.6948855677 steps=  578 RMS= 0.91298E-03 Markov E=    -407.2830719     t=   164509.0
Qu      42160 E=     -407.2830969676 steps=  522 RMS= 0.87455E-03 Markov E=    -407.2830719     t=   164510.9
Qu      42161 E=     -403.6219109252 steps=  531 RMS= 0.96716E-03 Markov E=    -407.2830970     t=   164512.8
Qu      42162 E=     -390.6699212806 steps=  533 RMS= 0.78263E-03 Markov E=    -407.2830970     t=   164514.7
Qu      42163 E=     -387.4089471440 steps=  487 RMS= 0.86057E-03 Markov E=    -407.2830970     t=   164516.3
Qu      42164 E=     -396.9149954136 steps=  538 RMS= 0.87985E-03 Markov E=    -407.2830970     t=   164518.3
Qu      42165 E=     -403.9297291792 steps=  523 RMS= 0.99045E-03 Markov E=    -407.2830970     t=   164520.2
Qu      42166 E=     -387.0072939842 steps=  856 RMS= 0.72337E-03 Markov E=    -407.2830970     t=   164523.9
Qu      42167 E=     -401.5543942097 steps=  512 RMS= 0.94132E-03 Markov E=    -407.2830970     t=   164525.7
Qu      42168 E=     -402.4684292705 steps=  803 RMS= 0.86537E-03 Markov E=    -407.2830970     t=   164529.1
Qu      42169 E=     -378.5847314527 steps=  625 RMS= 0.91927E-03 Markov E=    -407.2830970     t=   164531.6
Qu      42170 E=     -407.2830500160 steps=  412 RMS= 0.80185E-03 Markov E=    -407.2830970     t=   164532.9
Qu      42171 E=     -387.0895065701 steps=  626 RMS= 0.94844E-03 Markov E=    -407.2830500     t=   164535.3
Qu      42172 E=     -398.5357158370 steps=  563 RMS= 0.98967E-03 Markov E=    -407.2830500     t=   164537.4
Qu      42173 E=     -398.5559975556 steps=  511 RMS= 0.85991E-03 Markov E=    -407.2830500     t=   164539.2
Qu      42174 E=     -392.0489668229 steps=  700 RMS= 0.93888E-03 Markov E=    -407.2830500     t=   164542.1
Qu      42175 E=     -403.9293624097 steps=  564 RMS= 0.81592E-03 Markov E=    -407.2830500     t=   164544.2
Qu      42176 E=     -401.4622370406 steps=  434 RMS= 0.62451E-03 Markov E=    -407.2830500     t=   164545.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42177  did not converge
Qu      42177 E=   563062.4555147075 steps= 4694 RMS= 0.30473E-02 Markov E=    -407.2830500     t=   164572.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42178  did not converge
Qu      42178 E=     -381.9550192745 steps=  985 RMS= 0.20189     Markov E=    -407.2830500     t=   164576.1
Qu      42179 E=     -402.7640104364 steps=  701 RMS= 0.88972E-03 Markov E=    -407.2830500     t=   164578.9
Qu      42180 E=     -393.7357056033 steps=  610 RMS= 0.90812E-03 Markov E=    -407.2830500     t=   164581.1
Qu      42181 E=     -394.5616928140 steps=  406 RMS= 0.98448E-03 Markov E=    -407.2830500     t=   164582.4
Qu      42182 E=     -407.2831085764 steps=  516 RMS= 0.67046E-03 Markov E=    -407.2830500     t=   164584.2
Qu      42183 E=     -407.2830879664 steps=  421 RMS= 0.89380E-03 Markov E=    -407.2831086     t=   164585.5
Qu      42184 E=     -407.2830984708 steps=  441 RMS= 0.52504E-03 Markov E=    -407.2830880     t=   164586.9
Qu      42185 E=     -390.9796908285 steps=  536 RMS= 0.92106E-03 Markov E=    -407.2830985     t=   164588.8
Qu      42186 E=     -377.5670574665 steps= 1233 RMS= 0.97491E-03 Markov E=    -407.2830985     t=   164594.4
Qu      42187 E=     -395.6768029934 steps=  876 RMS= 0.96641E-03 Markov E=    -407.2830985     t=   164598.3
Qu      42188 E=     -403.9238304316 steps=  535 RMS= 0.86138E-03 Markov E=    -407.2830985     t=   164600.3
Qu      42189 E=     -398.6939818057 steps=  460 RMS= 0.92578E-03 Markov E=    -407.2830985     t=   164601.8
Qu      42190 E=     -390.4632082120 steps=  514 RMS= 0.94326E-03 Markov E=    -407.2830985     t=   164603.7
Qu      42191 E=     -400.6524048569 steps=  901 RMS= 0.88340E-03 Markov E=    -407.2830985     t=   164607.7
Qu      42192 E=     -391.8001427133 steps=  531 RMS= 0.88697E-03 Markov E=    -407.2830985     t=   164609.6
Qu      42193 E=     -408.1456737154 steps=  366 RMS= 0.97317E-03 Markov E=    -407.2830985     t=   164610.7
Qu      42194 E=     -408.1456932664 steps=  326 RMS= 0.92313E-03 Markov E=    -408.1456737     t=   164611.6
Qu      42195 E=     -405.6781338263 steps=  539 RMS= 0.99753E-03 Markov E=    -408.1456933     t=   164613.6
Qu      42196 E=     -394.7386323884 steps=  342 RMS= 0.82618E-03 Markov E=    -408.1456933     t=   164614.6
Qu      42197 E=     -408.1457159475 steps=  464 RMS= 0.83635E-03 Markov E=    -408.1456933     t=   164616.1
Qu      42198 E=     -404.5081720473 steps=  455 RMS= 0.80129E-03 Markov E=    -408.1457159     t=   164617.6
Qu      42199 E=     -398.1578422139 steps=  767 RMS= 0.72274E-03 Markov E=    -408.1457159     t=   164620.8
Qu      42200 E=     -391.9056800833 steps=  496 RMS= 0.77203E-03 Markov E=    -408.1457159     t=   164622.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42201 E=     -388.3970189462 steps=  498 RMS= 0.90978E-03 Markov E=    -408.1457159     t=   164624.2
Qu      42202 E=     -408.1470896497 steps=  602 RMS= 0.82981E-03 Markov E=    -408.1457159     t=   164626.5
Qu      42203 E=     -403.3569396026 steps=  583 RMS= 0.87256E-03 Markov E=    -408.1470896     t=   164628.7
Qu      42204 E=     -408.1470568807 steps=  374 RMS= 0.99544E-03 Markov E=    -408.1470896     t=   164629.8
Qu      42205 E=     -392.1011335979 steps=  654 RMS= 0.68212E-03 Markov E=    -408.1470569     t=   164632.3
Qu      42206 E=     -408.1470592511 steps=  280 RMS= 0.97006E-03 Markov E=    -408.1470569     t=   164633.1
Qu      42207 E=     -400.5590284699 steps=  492 RMS= 0.89744E-03 Markov E=    -408.1470593     t=   164634.7
Qu      42208 E=     -400.0891236810 steps=  377 RMS= 0.99521E-03 Markov E=    -408.1470593     t=   164635.9
Qu      42209 E=     -403.3564957003 steps=  431 RMS= 0.99740E-03 Markov E=    -408.1470593     t=   164637.2
Qu      42210 E=     -395.5187949659 steps=  603 RMS= 0.81686E-03 Markov E=    -408.1470593     t=   164639.6
Qu      42211 E=     -399.8245809439 steps=  860 RMS= 0.73471E-03 Markov E=    -408.1470593     t=   164643.5
Qu      42212 E=     -407.5696778516 steps=  456 RMS= 0.95695E-03 Markov E=    -408.1470593     t=   164644.9
Qu      42213 E=     -408.1470836468 steps=  375 RMS= 0.93416E-03 Markov E=    -407.5696779     t=   164646.1
Qu      42214 E=     -397.8910298791 steps=  652 RMS= 0.83904E-03 Markov E=    -408.1470836     t=   164648.7
Qu      42215 E=     -391.7793563033 steps=  505 RMS= 0.93028E-03 Markov E=    -408.1470836     t=   164650.5
Qu      42216 E=     -403.3565072225 steps=  476 RMS= 0.90584E-03 Markov E=    -408.1470836     t=   164652.1
Qu      42217 E=     -403.3564953204 steps=  373 RMS= 0.98116E-03 Markov E=    -408.1470836     t=   164653.2
Qu      42218 E=     -400.8257324377 steps=  416 RMS= 0.95153E-03 Markov E=    -408.1470836     t=   164654.5
Qu      42219 E=     -395.7351054001 steps=  433 RMS= 0.94051E-03 Markov E=    -408.1470836     t=   164655.9
Qu      42220 E=     -408.1470569629 steps=  348 RMS= 0.95800E-03 Markov E=    -408.1470836     t=   164656.9
Qu      42221 E=     -381.5088034662 steps=  526 RMS= 0.70541E-03 Markov E=    -408.1470570     t=   164658.8
Qu      42222 E=     -403.3565071605 steps=  441 RMS= 0.91721E-03 Markov E=    -408.1470570     t=   164660.3
Qu      42223 E=     -408.1470884162 steps=  386 RMS= 0.88388E-03 Markov E=    -408.1470570     t=   164661.5
Qu      42224 E=     -396.0243017936 steps=  458 RMS= 0.68928E-03 Markov E=    -408.1470884     t=   164663.0
Qu      42225 E=     -393.3249548336 steps=  590 RMS= 0.75712E-03 Markov E=    -408.1470884     t=   164665.3
Qu      42226 E=     -400.8257148103 steps=  363 RMS= 0.91771E-03 Markov E=    -408.1470884     t=   164666.4
Qu      42227 E=     -393.3249582105 steps=  642 RMS= 0.83194E-03 Markov E=    -408.1470884     t=   164669.0
Qu      42228 E=     -386.2198714173 steps=  806 RMS= 0.93832E-03 Markov E=    -408.1470884     t=   164672.5
Qu      42229 E=     -404.0185356672 steps=  603 RMS= 0.87886E-03 Markov E=    -408.1470884     t=   164674.8
Qu      42230 E=     -403.3656429721 steps=  432 RMS= 0.76654E-03 Markov E=    -408.1470884     t=   164676.2
Qu      42231 E=     -386.5299671802 steps=  574 RMS= 0.71853E-03 Markov E=    -408.1470884     t=   164678.3
Qu      42232 E=     -408.1470892589 steps=  305 RMS= 0.96968E-03 Markov E=    -408.1470884     t=   164679.1
Qu      42233 E=     -408.1470847486 steps=  335 RMS= 0.95271E-03 Markov E=    -408.1470893     t=   164680.1
Qu      42234 E=     -403.3565031401 steps=  457 RMS= 0.95131E-03 Markov E=    -408.1470847     t=   164681.6
Qu      42235 E=     -379.2282790608 steps=  475 RMS= 0.76418E-03 Markov E=    -408.1470847     t=   164683.2
Qu      42236 E=     -408.1470764070 steps=  311 RMS= 0.78647E-03 Markov E=    -408.1470847     t=   164684.1
Qu      42237 E=     -408.1470964606 steps=  416 RMS= 0.91916E-03 Markov E=    -408.1470764     t=   164685.4
Qu      42238 E=     -403.3638994301 steps=  469 RMS= 0.96666E-03 Markov E=    -408.1470965     t=   164687.0
Qu      42239 E=     -408.1471112114 steps=  690 RMS= 0.97172E-03 Markov E=    -408.1470965     t=   164689.8
Qu      42240 E=     -395.8830338464 steps=  672 RMS= 0.80763E-03 Markov E=    -408.1471112     t=   164692.5
Qu      42241 E=     -403.6163000675 steps=  452 RMS= 0.98575E-03 Markov E=    -408.1471112     t=   164694.0
Qu      42242 E=     -407.5696918805 steps=  397 RMS= 0.96328E-03 Markov E=    -408.1471112     t=   164695.3
Qu      42243 E=     -407.5696996178 steps=  324 RMS= 0.86771E-03 Markov E=    -407.5696919     t=   164696.2
Qu      42244 E=     -403.5604954973 steps=  419 RMS= 0.87599E-03 Markov E=    -407.5696996     t=   164697.5
Qu      42245 E=     -407.5696781924 steps=  315 RMS= 0.87169E-03 Markov E=    -407.5696996     t=   164698.4
Qu      42246 E=     -407.5696875051 steps=  334 RMS= 0.97259E-03 Markov E=    -407.5696782     t=   164699.3
Qu      42247 E=     -397.3221538903 steps=  512 RMS= 0.92617E-03 Markov E=    -407.5696875     t=   164701.1
Qu      42248 E=     -407.5696936100 steps=  388 RMS= 0.99259E-03 Markov E=    -407.5696875     t=   164702.3
Qu      42249 E=     -408.1456953862 steps=  480 RMS= 0.96005E-03 Markov E=    -407.5696936     t=   164703.9
Qu      42250 E=     -395.3144044088 steps=  782 RMS= 0.97252E-03 Markov E=    -408.1456954     t=   164707.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      42251 E=     -408.1456923339 steps=  369 RMS= 0.98738E-03 Markov E=    -408.1456954     t=   164708.3
Qu      42252 E=     -408.1456965567 steps=  398 RMS= 0.67137E-03 Markov E=    -408.1456923     t=   164709.5
Qu      42253 E=     -407.0191678156 steps=  955 RMS= 0.97005E-03 Markov E=    -408.1456966     t=   164713.6
Qu      42254 E=     -403.6318850784 steps=  718 RMS= 0.75086E-03 Markov E=    -408.1456966     t=   164716.5
Qu      42255 E=     -408.1456837200 steps=  338 RMS= 0.90724E-03 Markov E=    -408.1456966     t=   164717.5
Qu      42256 E=     -408.1456783343 steps=  356 RMS= 0.94298E-03 Markov E=    -408.1456837     t=   164718.5
Qu      42257 E=     -408.1457045961 steps=  461 RMS= 0.85995E-03 Markov E=    -408.1456783     t=   164720.1
Qu      42258 E=     -403.6235083139 steps=  594 RMS= 0.73638E-03 Markov E=    -408.1457046     t=   164722.3
Qu      42259 E=     -395.6263911246 steps=  500 RMS= 0.64258E-03 Markov E=    -408.1457046     t=   164724.1
Qu      42260 E=     -403.6162862820 steps=  472 RMS= 0.95274E-03 Markov E=    -408.1457046     t=   164725.6
Qu      42261 E=     -394.1530658224 steps=  605 RMS= 0.71862E-03 Markov E=    -408.1457046     t=   164728.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42262  did not converge
Qu      42262 E=   557869.7542898341 steps= 6439 RMS= 0.40476E-02 Markov E=    -408.1457046     t=   164765.1
Qu      42263 E=     -402.9487194116 steps=  606 RMS= 0.89526E-03 Markov E=    -408.1457046     t=   164767.4
Qu      42264 E=     -403.6162794696 steps=  400 RMS= 0.96249E-03 Markov E=    -408.1457046     t=   164768.7
WARNING - Quench   42265  did not converge
Qu      42265 E=  1644853.0116034620 steps=10000 RMS= 0.96649     Markov E=    -408.1457046     t=   164825.6
Qu      42266 E=     -403.3563876126 steps=  409 RMS= 0.92011E-03 Markov E=    -408.1457046     t=   164826.9
Qu      42267 E=     -397.7354423142 steps=  850 RMS= 0.58893E-03 Markov E=    -408.1457046     t=   164830.7
Qu      42268 E=     -407.5231954524 steps=  392 RMS= 0.95393E-03 Markov E=    -408.1457046     t=   164831.9
Qu      42269 E=     -408.1457128874 steps=  747 RMS= 0.88432E-03 Markov E=    -408.1457046     t=   164835.0
Qu      42270 E=     -398.1578333505 steps=  505 RMS= 0.81104E-03 Markov E=    -408.1457129     t=   164836.8
Qu      42271 E=     -408.2295377050 steps=  842 RMS= 0.91183E-03 Markov E=    -408.1457129     t=   164840.5
Qu      42272 E=     -398.4912272072 steps=  451 RMS= 0.77819E-03 Markov E=    -408.2295377     t=   164842.0
Qu      42273 E=     -391.5714269257 steps=  779 RMS= 0.97353E-03 Markov E=    -408.2295377     t=   164845.3
Qu      42274 E=     -403.3565065057 steps=  530 RMS= 0.93299E-03 Markov E=    -408.2295377     t=   164847.2
Qu      42275 E=     -398.6939600970 steps=  532 RMS= 0.96821E-03 Markov E=    -408.2295377     t=   164849.2
Qu      42276 E=     -397.5995220839 steps=  644 RMS= 0.64150E-03 Markov E=    -408.2295377     t=   164851.7
Qu      42277 E=     -403.6162900224 steps=  526 RMS= 0.92327E-03 Markov E=    -408.2295377     t=   164853.6
Qu      42278 E=     -394.5192788521 steps=  874 RMS= 0.99631E-03 Markov E=    -408.2295377     t=   164857.4
Qu      42279 E=     -384.5183248730 steps=  669 RMS= 0.80885E-03 Markov E=    -408.2295377     t=   164860.0
Qu      42280 E=     -394.5078656277 steps=  611 RMS= 0.95821E-03 Markov E=    -408.2295377     t=   164862.4
Qu      42281 E=     -403.6162872689 steps=  475 RMS= 0.97475E-03 Markov E=    -408.2295377     t=   164864.0
Qu      42282 E=     -383.7830411030 steps=  578 RMS= 0.95684E-03 Markov E=    -408.2295377     t=   164866.1
Qu      42283 E=     -392.8451226256 steps=  443 RMS= 0.92711E-03 Markov E=    -408.2295377     t=   164867.5
Qu      42284 E=     -408.1456967526 steps=  767 RMS= 0.82716E-03 Markov E=    -408.2295377     t=   164870.8
Qu      42285 E=     -408.1456783860 steps=  314 RMS= 0.99540E-03 Markov E=    -408.1456968     t=   164871.7
Qu      42286 E=     -400.8708613084 steps=  500 RMS= 0.99839E-03 Markov E=    -408.1456784     t=   164873.4
Qu      42287 E=     -405.3976944576 steps=  776 RMS= 0.82676E-03 Markov E=    -408.1456784     t=   164876.7
Qu      42288 E=     -403.3565157965 steps=  461 RMS= 0.99627E-03 Markov E=    -408.1456784     t=   164878.2
Qu      42289 E=     -388.6228733586 steps=  476 RMS= 0.94790E-03 Markov E=    -408.1456784     t=   164879.9
Qu      42290 E=     -381.2292159811 steps=  482 RMS= 0.97697E-03 Markov E=    -408.1456784     t=   164881.5
Qu      42291 E=     -392.2767946625 steps=  503 RMS= 0.97004E-03 Markov E=    -408.1456784     t=   164883.3
Qu      42292 E=     -403.3565046077 steps=  501 RMS= 0.99569E-03 Markov E=    -408.1456784     t=   164885.0
WARNING - Quench   42293  did not converge
Qu      42293 E=   919934.0867126030 steps=10000 RMS= 0.78948     Markov E=    -408.1456784     t=   164940.4
Qu      42294 E=     -377.2217060232 steps=  459 RMS= 0.96868E-03 Markov E=    -408.1456784     t=   164941.9
Qu      42295 E=     -405.4490602290 steps=  425 RMS= 0.98754E-03 Markov E=    -408.1456784     t=   164943.3
Qu      42296 E=     -403.6162878783 steps=  431 RMS= 0.94430E-03 Markov E=    -408.1456784     t=   164944.7
Qu      42297 E=     -403.6162897308 steps=  486 RMS= 0.90338E-03 Markov E=    -408.1456784     t=   164946.4
Qu      42298 E=     -395.8723945175 steps=  464 RMS= 0.97477E-03 Markov E=    -408.1456784     t=   164947.9
WARNING - Quench   42299  did not converge
Qu      42299 E=  1740583.1042835030 steps=10000 RMS= 0.57417E-01 Markov E=    -408.1456784     t=   165004.3
Qu      42300 E=     -408.1409136583 steps=  553 RMS= 0.99638E-03 Markov E=    -408.1456784     t=   165006.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42301 E=     -397.0669058254 steps=  455 RMS= 0.91526E-03 Markov E=    -408.1409137     t=   165007.9
Qu      42302 E=     -408.1456819853 steps=  796 RMS= 0.82603E-03 Markov E=    -408.1409137     t=   165011.3
Qu      42303 E=     -408.1457055491 steps=  427 RMS= 0.79561E-03 Markov E=    -408.1456820     t=   165012.7
Qu      42304 E=     -408.1456909176 steps=  395 RMS= 0.87391E-03 Markov E=    -408.1457055     t=   165013.9
Qu      42305 E=     -391.3312226934 steps=  663 RMS= 0.85174E-03 Markov E=    -408.1456909     t=   165016.6
Qu      42306 E=     -400.2247423321 steps=  602 RMS= 0.98904E-03 Markov E=    -408.1456909     t=   165018.8
Qu      42307 E=     -401.4622090125 steps=  375 RMS= 0.92674E-03 Markov E=    -408.1456909     t=   165019.9
Qu      42308 E=     -406.0685465115 steps=  901 RMS= 0.67815E-03 Markov E=    -408.1456909     t=   165023.9
Qu      42309 E=     -395.1928175488 steps=  668 RMS= 0.93260E-03 Markov E=    -408.1456909     t=   165026.5
Qu      42310 E=     -404.5081745645 steps=  326 RMS= 0.91327E-03 Markov E=    -408.1456909     t=   165027.4
Qu      42311 E=     -404.5081477268 steps=  356 RMS= 0.86008E-03 Markov E=    -404.5081746     t=   165028.5
Qu      42312 E=     -400.9412364225 steps=  727 RMS= 0.74573E-03 Markov E=    -404.5081477     t=   165031.5
Qu      42313 E=     -393.8064378531 steps=  540 RMS= 0.97019E-03 Markov E=    -404.5081477     t=   165033.5
Qu      42314 E=     -394.6718053176 steps=  514 RMS= 0.77780E-03 Markov E=    -404.5081477     t=   165035.3
Qu      42315 E=     -404.5081356587 steps=  381 RMS= 0.98406E-03 Markov E=    -404.5081477     t=   165036.5
Qu      42316 E=     -400.6102589226 steps=  520 RMS= 0.99934E-03 Markov E=    -404.5081357     t=   165038.3
Qu      42317 E=     -404.5081575710 steps=  352 RMS= 0.87956E-03 Markov E=    -404.5081357     t=   165039.4
Qu      42318 E=     -396.7689396550 steps=  852 RMS= 0.98464E-03 Markov E=    -404.5081576     t=   165043.0
Qu      42319 E=     -393.0594216263 steps=  442 RMS= 0.65126E-03 Markov E=    -404.5081576     t=   165044.4
Qu      42320 E=     -404.5081200773 steps=  324 RMS= 0.93744E-03 Markov E=    -404.5081576     t=   165045.3
Qu      42321 E=     -400.6100316431 steps=  510 RMS= 0.81829E-03 Markov E=    -404.5081201     t=   165047.2
Qu      42322 E=     -395.8724293800 steps=  487 RMS= 0.90634E-03 Markov E=    -404.5081201     t=   165048.8
Qu      42323 E=     -388.9531286909 steps=  960 RMS= 0.88322E-03 Markov E=    -404.5081201     t=   165053.1
Qu      42324 E=     -401.4622340180 steps=  367 RMS= 0.72059E-03 Markov E=    -404.5081201     t=   165054.2
Qu      42325 E=     -400.6015046652 steps=  484 RMS= 0.95008E-03 Markov E=    -404.5081201     t=   165055.9
Qu      42326 E=     -400.9838156860 steps=  442 RMS= 0.69667E-03 Markov E=    -404.5081201     t=   165057.3
Qu      42327 E=     -400.6015724009 steps=  548 RMS= 0.99948E-03 Markov E=    -404.5081201     t=   165059.4
Qu      42328 E=     -404.5081651508 steps=  431 RMS= 0.97358E-03 Markov E=    -404.5081201     t=   165060.8
Qu      42329 E=     -398.5083947845 steps=  666 RMS= 0.96150E-03 Markov E=    -404.5081652     t=   165063.5
Qu      42330 E=     -400.6015605484 steps=  445 RMS= 0.98779E-03 Markov E=    -404.5081652     t=   165064.9
Qu      42331 E=     -404.5081616509 steps=  354 RMS= 0.97398E-03 Markov E=    -404.5081652     t=   165066.0
Qu      42332 E=     -392.1333900359 steps=  784 RMS= 0.84267E-03 Markov E=    -404.5081617     t=   165069.3
Qu      42333 E=     -404.5081855796 steps=  422 RMS= 0.68014E-03 Markov E=    -404.5081617     t=   165070.6
Qu      42334 E=     -403.8327650569 steps=  478 RMS= 0.97042E-03 Markov E=    -404.5081856     t=   165072.2
Qu      42335 E=     -399.9983893527 steps=  419 RMS= 0.97736E-03 Markov E=    -403.8327651     t=   165073.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42336  did not converge
Qu      42336 E=   971910.0474227415 steps= 9040 RMS= 0.25795E-01 Markov E=    -403.8327651     t=   165125.1
Qu      42337 E=     -399.9983708321 steps=  494 RMS= 0.93991E-03 Markov E=    -403.8327651     t=   165126.8
Qu      42338 E=     -400.2620781198 steps=  382 RMS= 0.98458E-03 Markov E=    -403.8327651     t=   165127.9
Qu      42339 E=     -403.8327603119 steps=  336 RMS= 0.98577E-03 Markov E=    -403.8327651     t=   165128.9
Qu      42340 E=     -399.9983903911 steps=  415 RMS= 0.98069E-03 Markov E=    -403.8327603     t=   165130.2
Qu      42341 E=     -395.8194344776 steps=  603 RMS= 0.93457E-03 Markov E=    -403.8327603     t=   165132.5
Qu      42342 E=     -399.9983910234 steps=  443 RMS= 0.81410E-03 Markov E=    -403.8327603     t=   165133.9
Qu      42343 E=     -399.9983843598 steps=  367 RMS= 0.94242E-03 Markov E=    -403.8327603     t=   165135.1
Qu      42344 E=     -403.8327589867 steps=  466 RMS= 0.89575E-03 Markov E=    -403.8327603     t=   165136.7
Qu      42345 E=     -394.8027224798 steps=  423 RMS= 0.87613E-03 Markov E=    -403.8327590     t=   165138.0
Qu      42346 E=     -403.8327521047 steps=  296 RMS= 0.87008E-03 Markov E=    -403.8327590     t=   165138.8
Qu      42347 E=     -397.5408418178 steps=  483 RMS= 0.63155E-03 Markov E=    -403.8327521     t=   165140.5
Qu      42348 E=     -403.8327610041 steps=  318 RMS= 0.75095E-03 Markov E=    -403.8327521     t=   165141.3
Qu      42349 E=     -403.8327569139 steps=  419 RMS= 0.95243E-03 Markov E=    -403.8327610     t=   165142.6
Qu      42350 E=     -397.0295527601 steps=  577 RMS= 0.94460E-03 Markov E=    -403.8327569     t=   165144.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42351  did not converge
Qu      42351 E=   407368.6667405109 steps= 7014 RMS= 0.17811E-02 Markov E=    -403.8327569     t=   165185.6
Qu      42352 E=     -390.0168934003 steps=  493 RMS= 0.91247E-03 Markov E=    -403.8327569     t=   165187.2
Qu      42353 E=     -400.2621119868 steps=  463 RMS= 0.94488E-03 Markov E=    -403.8327569     t=   165188.8
Qu      42354 E=     -394.3230133785 steps=  368 RMS= 0.93125E-03 Markov E=    -403.8327569     t=   165189.8
Qu      42355 E=     -403.8327444628 steps=  304 RMS= 0.83105E-03 Markov E=    -403.8327569     t=   165190.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42356  did not converge
Qu      42356 E=  1644856.2392100600 steps= 8597 RMS= 0.19267E-01 Markov E=    -403.8327445     t=   165239.3
Qu      42357 E=     -399.9983834016 steps=  386 RMS= 0.86777E-03 Markov E=    -403.8327445     t=   165240.5
Qu      42358 E=     -399.9983806689 steps=  433 RMS= 0.89742E-03 Markov E=    -403.8327445     t=   165241.9
Qu      42359 E=     -384.8495180313 steps=  491 RMS= 0.96793E-03 Markov E=    -403.8327445     t=   165243.5
Qu      42360 E=     -403.8327566831 steps=  304 RMS= 0.91263E-03 Markov E=    -403.8327445     t=   165244.4
Qu      42361 E=     -403.8327646217 steps=  602 RMS= 0.99836E-03 Markov E=    -403.8327567     t=   165246.7
Qu      42362 E=     -399.6307251478 steps=  463 RMS= 0.97190E-03 Markov E=    -403.8327646     t=   165248.2
Qu      42363 E=     3290.9991904968 steps=  650 RMS= 0.99346E-03 Markov E=    -403.8327646     t=   165250.7
Qu      42364 E=     -397.5408299581 steps=  484 RMS= 0.89578E-03 Markov E=    -403.8327646     t=   165252.4
Qu      42365 E=     -393.9157399373 steps=  457 RMS= 0.89309E-03 Markov E=    -403.8327646     t=   165253.9
Qu      42366 E=     -393.1082541440 steps=  471 RMS= 0.79772E-03 Markov E=    -403.8327646     t=   165255.4
Qu      42367 E=     -400.8257227220 steps=  353 RMS= 0.95646E-03 Markov E=    -403.8327646     t=   165256.4
Qu      42368 E=     -401.1413962106 steps=  358 RMS= 0.95743E-03 Markov E=    -403.8327646     t=   165257.5
Qu      42369 E=     -384.2463957060 steps=  652 RMS= 0.93563E-03 Markov E=    -403.8327646     t=   165259.9
Qu      42370 E=     -393.7725328156 steps=  602 RMS= 0.93129E-03 Markov E=    -403.8327646     t=   165262.3
Qu      42371 E=     -393.9157624027 steps=  459 RMS= 0.94801E-03 Markov E=    -403.8327646     t=   165263.8
Qu      42372 E=     -391.5500740976 steps=  511 RMS= 0.95364E-03 Markov E=    -403.8327646     t=   165265.6
WARNING - Quench   42373  did not converge
Qu      42373 E=  1014872.7613266310 steps=10000 RMS= 0.13963     Markov E=    -403.8327646     t=   165322.6
Qu      42374 E=     -399.3145296947 steps=  465 RMS= 0.94708E-03 Markov E=    -403.8327646     t=   165324.1
Qu      42375 E=     2102.5615672073 steps=  698 RMS= 0.99777E-03 Markov E=    -403.8327646     t=   165327.0
Qu      42376 E=     -399.9983904300 steps=  428 RMS= 0.68739E-03 Markov E=    -403.8327646     t=   165328.3
Qu      42377 E=     -400.6920423249 steps=  396 RMS= 0.95675E-03 Markov E=    -403.8327646     t=   165329.5
Qu      42378 E=     -383.4174761456 steps=  662 RMS= 0.75544E-03 Markov E=    -403.8327646     t=   165332.1
Qu      42379 E=     -403.8327395458 steps=  283 RMS= 0.96086E-03 Markov E=    -403.8327646     t=   165332.8
Qu      42380 E=     -398.8605848690 steps=  652 RMS= 0.94623E-03 Markov E=    -403.8327395     t=   165335.4
Qu      42381 E=     -385.7981629378 steps=  782 RMS= 0.69017E-03 Markov E=    -403.8327395     t=   165338.7
WARNING - Quench   42382  did not converge
Qu      42382 E=  2996397.6845456840 steps=10000 RMS=  7.3246     Markov E=    -403.8327395     t=   165394.4
Qu      42383 E=     -397.9636964533 steps=  477 RMS= 0.99734E-03 Markov E=    -403.8327395     t=   165396.0
Qu      42384 E=     -378.2388773495 steps=  887 RMS= 0.88802E-03 Markov E=    -403.8327395     t=   165400.0
Qu      42385 E=     -403.8327395349 steps=  303 RMS= 0.95157E-03 Markov E=    -403.8327395     t=   165400.8
Qu      42386 E=     -397.0298912171 steps=  626 RMS= 0.83073E-03 Markov E=    -403.8327395     t=   165403.3
Qu      42387 E=     -392.1567741128 steps=  501 RMS= 0.85166E-03 Markov E=    -403.8327395     t=   165405.0
Qu      42388 E=     -403.8327536684 steps=  344 RMS= 0.87998E-03 Markov E=    -403.8327395     t=   165406.0
Qu      42389 E=     -385.9391687462 steps=  527 RMS= 0.96348E-03 Markov E=    -403.8327537     t=   165407.9
Qu      42390 E=     -399.1367593584 steps=  568 RMS= 0.97187E-03 Markov E=    -403.8327537     t=   165410.0
Qu      42391 E=     -403.8327679142 steps=  319 RMS= 0.95597E-03 Markov E=    -403.8327537     t=   165410.9
Qu      42392 E=     -396.7512975109 steps=  406 RMS= 0.90105E-03 Markov E=    -403.8327679     t=   165412.2
Qu      42393 E=     -400.8257238800 steps=  330 RMS= 0.70646E-03 Markov E=    -403.8327679     t=   165413.3
WARNING - Quench   42394  did not converge
Qu      42394 E=  1526401.8284264060 steps=10000 RMS=  6.1223     Markov E=    -403.8327679     t=   165469.9
Qu      42395 E=     -403.8327477435 steps=  380 RMS= 0.95470E-03 Markov E=    -403.8327679     t=   165471.0
Qu      42396 E=     -403.8327563221 steps=  344 RMS= 0.82698E-03 Markov E=    -403.8327477     t=   165472.0
Qu      42397 E=     -394.0528272732 steps=  466 RMS= 0.97047E-03 Markov E=    -403.8327563     t=   165473.5
Qu      42398 E=     -403.8327554490 steps=  289 RMS= 0.80239E-03 Markov E=    -403.8327563     t=   165474.3
Qu      42399 E=     -399.9983940957 steps=  438 RMS= 0.85976E-03 Markov E=    -403.8327554     t=   165475.7
Qu      42400 E=     -399.4096926955 steps=  637 RMS= 0.74252E-03 Markov E=    -403.8327554     t=   165478.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42401 E=     -396.8712849448 steps=  829 RMS= 0.89513E-03 Markov E=    -403.8327554     t=   165481.9
Qu      42402 E=     -400.2620706017 steps=  616 RMS= 0.88804E-03 Markov E=    -403.8327554     t=   165484.3
Qu      42403 E=     -403.8327573545 steps=  311 RMS= 0.79905E-03 Markov E=    -403.8327554     t=   165485.2
Qu      42404 E=     -374.5603080222 steps=  642 RMS= 0.81569E-03 Markov E=    -403.8327574     t=   165487.7
Qu      42405 E=     -399.9983769539 steps=  427 RMS= 0.94526E-03 Markov E=    -403.8327574     t=   165489.1
Qu      42406 E=     -397.0320735050 steps=  822 RMS= 0.75063E-03 Markov E=    -403.8327574     t=   165492.6
Qu      42407 E=     -404.5081988985 steps=  657 RMS= 0.91061E-03 Markov E=    -403.8327574     t=   165495.2
Qu      42408 E=     -399.9096595519 steps=  538 RMS= 0.99407E-03 Markov E=    -404.5081989     t=   165497.2
Qu      42409 E=     -404.5081848930 steps=  364 RMS= 0.90872E-03 Markov E=    -404.5081989     t=   165498.3
Qu      42410 E=     -404.5081732815 steps=  412 RMS= 0.82101E-03 Markov E=    -404.5081849     t=   165499.6
Qu      42411 E=     -400.7437242641 steps=  648 RMS= 0.81861E-03 Markov E=    -404.5081733     t=   165502.2
Qu      42412 E=     -400.6015560859 steps=  561 RMS= 0.91794E-03 Markov E=    -404.5081733     t=   165504.3
Qu      42413 E=     -400.6015752122 steps=  415 RMS= 0.97460E-03 Markov E=    -404.5081733     t=   165505.6
Qu      42414 E=     -404.5081489871 steps=  349 RMS= 0.99696E-03 Markov E=    -404.5081733     t=   165506.6
Qu      42415 E=     3287.9968769156 steps=  899 RMS= 0.82396E-03 Markov E=    -404.5081490     t=   165510.5
Qu      42416 E=     -401.4622358125 steps=  440 RMS= 0.87138E-03 Markov E=    -404.5081490     t=   165511.9
Qu      42417 E=     -397.0269528157 steps=  856 RMS= 0.64847E-03 Markov E=    -404.5081490     t=   165515.5
Qu      42418 E=     -387.1388128899 steps= 1040 RMS= 0.91354E-03 Markov E=    -404.5081490     t=   165520.2
Qu      42419 E=     -400.7484798590 steps=  571 RMS= 0.97233E-03 Markov E=    -404.5081490     t=   165522.3
Qu      42420 E=     -398.5161395611 steps=  593 RMS= 0.85749E-03 Markov E=    -404.5081490     t=   165524.6
Qu      42421 E=     -391.2188927135 steps=  471 RMS= 0.96215E-03 Markov E=    -404.5081490     t=   165526.2
Qu      42422 E=     -391.9980643429 steps=  507 RMS= 0.98568E-03 Markov E=    -404.5081490     t=   165528.0
Qu      42423 E=     -404.5081629104 steps=  359 RMS= 0.96373E-03 Markov E=    -404.5081490     t=   165529.0
Qu      42424 E=     -401.4622114546 steps=  420 RMS= 0.98910E-03 Markov E=    -404.5081629     t=   165530.3
Qu      42425 E=     -404.5081743448 steps=  348 RMS= 0.98155E-03 Markov E=    -404.5081629     t=   165531.3
Qu      42426 E=     -400.6015592481 steps=  401 RMS= 0.89858E-03 Markov E=    -404.5081743     t=   165532.6
Qu      42427 E=     -399.9096966608 steps=  465 RMS= 0.95400E-03 Markov E=    -404.5081743     t=   165534.1
Qu      42428 E=     -408.1456985054 steps=  322 RMS= 0.86330E-03 Markov E=    -404.5081743     t=   165535.0
Qu      42429 E=     -408.1456564550 steps=  399 RMS= 0.88593E-03 Markov E=    -408.1456985     t=   165536.2
Qu      42430 E=     -400.6446803768 steps=  590 RMS= 0.84550E-03 Markov E=    -408.1456565     t=   165538.4
Qu      42431 E=     -403.6163036175 steps=  361 RMS= 0.86724E-03 Markov E=    -408.1456565     t=   165539.5
Qu      42432 E=     -397.5995055081 steps=  452 RMS= 0.83944E-03 Markov E=    -408.1456565     t=   165541.0
Qu      42433 E=     -396.6374313080 steps=  379 RMS= 0.89747E-03 Markov E=    -408.1456565     t=   165542.1
Qu      42434 E=     -397.5995291857 steps=  448 RMS= 0.98916E-03 Markov E=    -408.1456565     t=   165543.6
Qu      42435 E=     -408.1457080470 steps=  517 RMS= 0.73341E-03 Markov E=    -408.1456565     t=   165545.4
Qu      42436 E=     -387.6178025712 steps=  474 RMS= 0.85835E-03 Markov E=    -408.1457080     t=   165547.0
Qu      42437 E=     -403.6162848920 steps=  421 RMS= 0.94785E-03 Markov E=    -408.1457080     t=   165548.3
Qu      42438 E=     -408.1456870553 steps=  786 RMS= 0.92992E-03 Markov E=    -408.1457080     t=   165551.6
Qu      42439 E=     -403.6163073917 steps=  453 RMS= 0.89926E-03 Markov E=    -408.1456871     t=   165553.1
Qu      42440 E=     -408.1456999164 steps=  522 RMS= 0.99811E-03 Markov E=    -408.1456871     t=   165555.0
Qu      42441 E=     -378.9515009704 steps=  778 RMS= 0.86578E-03 Markov E=    -408.1456999     t=   165558.2
Qu      42442 E=     -408.1457100241 steps=  404 RMS= 0.65617E-03 Markov E=    -408.1456999     t=   165559.5
Qu      42443 E=     -408.1456841033 steps=  315 RMS= 0.95496E-03 Markov E=    -408.1457100     t=   165560.3
Qu      42444 E=     -391.8989150766 steps= 1237 RMS= 0.87577E-03 Markov E=    -408.1456841     t=   165566.1
Qu      42445 E=     -394.5120367106 steps=  767 RMS= 0.56316E-03 Markov E=    -408.1456841     t=   165569.3
Qu      42446 E=     -408.1456873169 steps=  381 RMS= 0.92924E-03 Markov E=    -408.1456841     t=   165570.5
Qu      42447 E=     -403.9295948416 steps=  714 RMS= 0.95639E-03 Markov E=    -408.1456873     t=   165573.4
Qu      42448 E=     -398.3528799275 steps=  359 RMS= 0.85029E-03 Markov E=    -408.1456873     t=   165574.4
Qu      42449 E=     -374.8050138540 steps=  983 RMS= 0.97605E-03 Markov E=    -408.1456873     t=   165578.7
Qu      42450 E=     -404.1384699722 steps=  639 RMS= 0.93643E-03 Markov E=    -408.1456873     t=   165581.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      42451 E=     2110.2056948984 steps=  608 RMS= 0.62166E-03 Markov E=    -408.1456873     t=   165583.5
Qu      42452 E=     -395.8724165379 steps=  505 RMS= 0.86101E-03 Markov E=    -408.1456873     t=   165585.2
Qu      42453 E=     -397.5884032357 steps=  512 RMS= 0.72589E-03 Markov E=    -408.1456873     t=   165587.1
Qu      42454 E=     -392.7563302028 steps=  615 RMS= 0.87789E-03 Markov E=    -408.1456873     t=   165589.5
Qu      42455 E=     -392.4135998113 steps=  562 RMS= 0.92127E-03 Markov E=    -408.1456873     t=   165591.6
Qu      42456 E=     -408.1456829086 steps=  284 RMS= 0.98244E-03 Markov E=    -408.1456873     t=   165592.4
Qu      42457 E=     -394.4974670199 steps=  974 RMS= 0.79557E-03 Markov E=    -408.1456829     t=   165596.7
Qu      42458 E=     -407.2830953725 steps=  447 RMS= 0.75884E-03 Markov E=    -408.1456829     t=   165598.1
Qu      42459 E=     -407.2830817566 steps=  410 RMS= 0.89770E-03 Markov E=    -407.2830954     t=   165599.4
Qu      42460 E=     -391.7863246709 steps=  675 RMS= 0.91445E-03 Markov E=    -407.2830818     t=   165602.1
Qu      42461 E=     -387.3061297997 steps=  820 RMS= 0.95919E-03 Markov E=    -407.2830818     t=   165605.5
Qu      42462 E=     -388.6203828644 steps=  874 RMS= 0.86752E-03 Markov E=    -407.2830818     t=   165609.4
Qu      42463 E=     -408.1457072276 steps=  434 RMS= 0.72058E-03 Markov E=    -407.2830818     t=   165610.8
Qu      42464 E=     -395.7180247819 steps=  551 RMS= 0.99495E-03 Markov E=    -408.1457072     t=   165612.8
WARNING - Quench   42465  did not converge
Qu      42465 E=  1671646.5603031850 steps=10000 RMS=  2.4145     Markov E=    -408.1457072     t=   165668.8
Qu      42466 E=     -408.1457733228 steps=  599 RMS= 0.88550E-03 Markov E=    -408.1457072     t=   165671.1
Qu      42467 E=     -397.5995247425 steps=  733 RMS= 0.89996E-03 Markov E=    -408.1457733     t=   165674.2
Qu      42468 E=     -389.6356627576 steps=  864 RMS= 0.69123E-03 Markov E=    -408.1457733     t=   165678.0
Qu      42469 E=     -403.6235072593 steps=  465 RMS= 0.97864E-03 Markov E=    -408.1457733     t=   165679.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42470  did not converge
Qu      42470 E=   942170.5278814461 steps= 6887 RMS= 0.37506E-01 Markov E=    -408.1457733     t=   165719.0
Qu      42471 E=     -408.1457026964 steps=  467 RMS= 0.94745E-03 Markov E=    -408.1457733     t=   165720.5
Qu      42472 E=     -403.6163101657 steps=  548 RMS= 0.94855E-03 Markov E=    -408.1457027     t=   165722.6
Qu      42473 E=     -388.1927199891 steps=  593 RMS= 0.95029E-03 Markov E=    -408.1457027     t=   165724.8
Qu      42474 E=     -403.2349024795 steps=  651 RMS= 0.99174E-03 Markov E=    -408.1457027     t=   165727.3
Qu      42475 E=     -408.1456873120 steps=  371 RMS= 0.89333E-03 Markov E=    -408.1457027     t=   165728.4
Qu      42476 E=     -391.2018822076 steps= 1011 RMS= 0.70263E-03 Markov E=    -408.1456873     t=   165733.0
Qu      42477 E=     -408.1456897860 steps=  350 RMS= 0.73705E-03 Markov E=    -408.1456873     t=   165733.9
Qu      42478 E=     -403.3564918200 steps=  480 RMS= 0.94740E-03 Markov E=    -408.1456898     t=   165735.6
Qu      42479 E=     -391.2581401599 steps=  828 RMS= 0.95352E-03 Markov E=    -408.1456898     t=   165739.1
Qu      42480 E=     -405.4490826489 steps=  479 RMS= 0.96546E-03 Markov E=    -408.1456898     t=   165740.7
Qu      42481 E=     -400.2701968015 steps=  507 RMS= 0.76395E-03 Markov E=    -408.1456898     t=   165742.4
Qu      42482 E=     -408.1456659466 steps=  413 RMS= 0.89368E-03 Markov E=    -408.1456898     t=   165743.7
Qu      42483 E=     -408.1036022416 steps=  356 RMS= 0.80472E-03 Markov E=    -408.1456659     t=   165744.8
Qu      42484 E=     -408.1035888008 steps=  387 RMS= 0.94731E-03 Markov E=    -408.1036022     t=   165745.9
WARNING - Quench   42485  did not converge
Qu      42485 E=   971908.6660243119 steps=10000 RMS= 0.63545E-01 Markov E=    -408.1035888     t=   165802.2
Qu      42486 E=     -397.5819133001 steps=  698 RMS= 0.86305E-03 Markov E=    -408.1035888     t=   165805.0
Qu      42487 E=     -408.1035821658 steps=  301 RMS= 0.79534E-03 Markov E=    -408.1035888     t=   165805.8
Qu      42488 E=     -408.1035967585 steps=  341 RMS= 0.93621E-03 Markov E=    -408.1035822     t=   165806.8
Qu      42489 E=     -397.4929546938 steps=  630 RMS= 0.94126E-03 Markov E=    -408.1035968     t=   165809.2
Qu      42490 E=     -388.7810511295 steps=  507 RMS= 0.80894E-03 Markov E=    -408.1035968     t=   165811.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42491  did not converge
Qu      42491 E=     -394.5755416134 steps=  981 RMS= 0.70110     Markov E=    -408.1035968     t=   165815.5
Qu      42492 E=     -408.1036081673 steps=  418 RMS= 0.82973E-03 Markov E=    -408.1035968     t=   165816.8
Qu      42493 E=     -408.1036038410 steps=  408 RMS= 0.89934E-03 Markov E=    -408.1036082     t=   165818.1
Qu      42494 E=     -398.4456993968 steps=  441 RMS= 0.98853E-03 Markov E=    -408.1036038     t=   165819.5
Qu      42495 E=     -397.4927197735 steps=  387 RMS= 0.96835E-03 Markov E=    -408.1036038     t=   165820.7
Qu      42496 E=     -408.1036022254 steps=  325 RMS= 0.87427E-03 Markov E=    -408.1036038     t=   165821.6
Qu      42497 E=     -408.1035786146 steps=  359 RMS= 0.92606E-03 Markov E=    -408.1036022     t=   165822.7
Qu      42498 E=     -408.1036151831 steps=  813 RMS= 0.96741E-03 Markov E=    -408.1035786     t=   165826.3
Qu      42499 E=     2972.3239312346 steps=  892 RMS= 0.70888E-03 Markov E=    -408.1036152     t=   165830.2
Qu      42500 E=     -394.7502714420 steps=  393 RMS= 0.89718E-03 Markov E=    -408.1036152     t=   165831.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42501 E=     -408.1035797887 steps=  360 RMS= 0.97505E-03 Markov E=    -408.1036152     t=   165832.5
Qu      42502 E=     -408.1036352936 steps=  668 RMS= 0.69975E-03 Markov E=    -408.1035798     t=   165835.2
Qu      42503 E=     -408.1036003898 steps=  341 RMS= 0.90876E-03 Markov E=    -408.1036353     t=   165836.2
Qu      42504 E=     -403.4036733071 steps=  451 RMS= 0.61498E-03 Markov E=    -408.1036004     t=   165837.7
Qu      42505 E=   147610.8950096004 steps= 5476 RMS= 0.97876E-03 Markov E=    -408.1036004     t=   165868.1
Qu      42506 E=     -403.4134172876 steps=  498 RMS= 0.98066E-03 Markov E=    -408.1036004     t=   165869.9
Qu      42507 E=     -393.5786202368 steps=  532 RMS= 0.94928E-03 Markov E=    -408.1036004     t=   165871.7
Qu      42508 E=     -401.1698561501 steps=  424 RMS= 0.94541E-03 Markov E=    -408.1036004     t=   165873.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42509  did not converge
Qu      42509 E=   557874.0799272569 steps= 5909 RMS= 0.35300E-02 Markov E=    -408.1036004     t=   165906.8
Qu      42510 E=     -401.7255967915 steps=  349 RMS= 0.98477E-03 Markov E=    -408.1036004     t=   165907.8
Qu      42511 E=     -397.4932233453 steps=  646 RMS= 0.81320E-03 Markov E=    -408.1036004     t=   165910.3
Qu      42512 E=     -384.5946178051 steps=  586 RMS= 0.78384E-03 Markov E=    -408.1036004     t=   165912.5
Qu      42513 E=     -405.3976872985 steps=  341 RMS= 0.93414E-03 Markov E=    -408.1036004     t=   165913.5
Qu      42514 E=     -389.0882627627 steps=  568 RMS= 0.93601E-03 Markov E=    -408.1036004     t=   165915.6
Qu      42515 E=     -403.6633264960 steps=  373 RMS= 0.97685E-03 Markov E=    -408.1036004     t=   165916.7
Qu      42516 E=     -408.1035979048 steps=  355 RMS= 0.94906E-03 Markov E=    -408.1036004     t=   165917.7
Qu      42517 E=     -403.6633366389 steps=  474 RMS= 0.81338E-03 Markov E=    -408.1035979     t=   165919.3
Qu      42518 E=     -400.1650553846 steps=  493 RMS= 0.75156E-03 Markov E=    -408.1035979     t=   165921.1
Qu      42519 E=     -408.1036031383 steps=  353 RMS= 0.83366E-03 Markov E=    -408.1035979     t=   165922.1
Qu      42520 E=     -396.4025541757 steps=  472 RMS= 0.80115E-03 Markov E=    -408.1036031     t=   165923.7
Qu      42521 E=     -403.6633472609 steps=  465 RMS= 0.76908E-03 Markov E=    -408.1036031     t=   165925.2
Qu      42522 E=     -408.1036063257 steps=  461 RMS= 0.94269E-03 Markov E=    -408.1036031     t=   165926.8
Qu      42523 E=     -399.8726046493 steps=  461 RMS= 0.79319E-03 Markov E=    -408.1036063     t=   165928.3
Qu      42524 E=     -403.6633391896 steps=  506 RMS= 0.99264E-03 Markov E=    -408.1036063     t=   165930.1
Qu      42525 E=     -403.6633430269 steps=  455 RMS= 0.97481E-03 Markov E=    -408.1036063     t=   165931.6
Qu      42526 E=     -396.9387108879 steps=  433 RMS= 0.99438E-03 Markov E=    -408.1036063     t=   165933.0
WARNING - Quench   42527  did not converge
Qu      42527 E=  1644853.4500871050 steps=10000 RMS= 0.16986     Markov E=    -408.1036063     t=   165990.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42528  did not converge
Qu      42528 E=   418577.8786918781 steps= 7543 RMS= 0.16246E-02 Markov E=    -408.1036063     t=   166032.5
Qu      42529 E=     -397.3517458836 steps=  587 RMS= 0.93119E-03 Markov E=    -408.1036063     t=   166034.8
Qu      42530 E=     -408.1035837588 steps=  351 RMS= 0.91584E-03 Markov E=    -408.1036063     t=   166035.8
Qu      42531 E=     -405.3976736729 steps=  527 RMS= 0.92092E-03 Markov E=    -408.1035838     t=   166037.7
Qu      42532 E=     -381.8530069091 steps=  979 RMS= 0.72566E-03 Markov E=    -408.1035838     t=   166042.1
Qu      42533 E=     -389.7589904465 steps=  814 RMS= 0.99096E-03 Markov E=    -408.1035838     t=   166045.7
Qu      42534 E=     -408.1035838602 steps=  379 RMS= 0.95114E-03 Markov E=    -408.1035838     t=   166046.8
Qu      42535 E=     -403.6633099221 steps=  400 RMS= 0.96348E-03 Markov E=    -408.1035839     t=   166048.1
Qu      42536 E=     -403.4040450818 steps=  718 RMS= 0.99831E-03 Markov E=    -408.1035839     t=   166050.9
Qu      42537 E=     -408.1036074200 steps=  367 RMS= 0.94859E-03 Markov E=    -408.1035839     t=   166052.0
Qu      42538 E=     -378.9313835867 steps= 1169 RMS= 0.71085E-03 Markov E=    -408.1036074     t=   166057.1
Qu      42539 E=     -387.8404581349 steps=  756 RMS= 0.97696E-03 Markov E=    -408.1036074     t=   166060.2
Qu      42540 E=     -408.1036035339 steps=  341 RMS= 0.89751E-03 Markov E=    -408.1036074     t=   166061.1
Qu      42541 E=     -403.4043688443 steps=  774 RMS= 0.86135E-03 Markov E=    -408.1036035     t=   166064.2
Qu      42542 E=     -403.6633344989 steps=  334 RMS= 0.81606E-03 Markov E=    -408.1036035     t=   166065.2
Qu      42543 E=     -408.1035811473 steps=  378 RMS= 0.98182E-03 Markov E=    -408.1036035     t=   166066.3
Qu      42544 E=     -389.3801176813 steps=  481 RMS= 0.94052E-03 Markov E=    -408.1035811     t=   166067.9
Qu      42545 E=     -408.1035970176 steps=  362 RMS= 0.86024E-03 Markov E=    -408.1035811     t=   166068.9
Qu      42546 E=     -403.6633523313 steps=  415 RMS= 0.60462E-03 Markov E=    -408.1035970     t=   166070.2
Qu      42547 E=     -394.5530621481 steps=  707 RMS= 0.84043E-03 Markov E=    -408.1035970     t=   166073.0
Qu      42548 E=     -408.1035682864 steps=  336 RMS= 0.81912E-03 Markov E=    -408.1035970     t=   166073.9
Qu      42549 E=     -403.5340991139 steps=  428 RMS= 0.92126E-03 Markov E=    -408.1035683     t=   166075.3
Qu      42550 E=     -401.3174896825 steps=  409 RMS= 0.73805E-03 Markov E=    -408.1035683     t=   166076.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      42551 E=     -408.1035830101 steps=  323 RMS= 0.93049E-03 Markov E=    -408.1035683     t=   166077.4
Qu      42552 E=     -388.9525008241 steps=  532 RMS= 0.90394E-03 Markov E=    -408.1035830     t=   166079.3
Qu      42553 E=     2975.8645161045 steps=  747 RMS= 0.88500E-03 Markov E=    -408.1035830     t=   166082.4
Qu      42554 E=     -403.6633409716 steps=  496 RMS= 0.91839E-03 Markov E=    -408.1035830     t=   166084.1
Qu      42555 E=     -391.2120916419 steps=  505 RMS= 0.93998E-03 Markov E=    -408.1035830     t=   166085.8
Qu      42556 E=     -403.6633442484 steps=  442 RMS= 0.91024E-03 Markov E=    -408.1035830     t=   166087.2
Qu      42557 E=     -398.2878277470 steps=  985 RMS= 0.75748E-03 Markov E=    -408.1035830     t=   166091.6
Qu      42558 E=     -391.9427169101 steps=  499 RMS= 0.97883E-03 Markov E=    -408.1035830     t=   166093.3
Qu      42559 E=     -401.3174944811 steps=  383 RMS= 0.90349E-03 Markov E=    -408.1035830     t=   166094.4
Qu      42560 E=     -408.1035963207 steps=  308 RMS= 0.78046E-03 Markov E=    -408.1035830     t=   166095.3
Qu      42561 E=     -408.1035478170 steps=  301 RMS= 0.97608E-03 Markov E=    -408.1035963     t=   166096.1
Qu      42562 E=     -394.5515244337 steps=  984 RMS= 0.95405E-03 Markov E=    -408.1035478     t=   166100.4
Qu      42563 E=     -408.1036180556 steps=  423 RMS= 0.75419E-03 Markov E=    -408.1035478     t=   166101.7
Qu      42564 E=     -408.1035919976 steps=  327 RMS= 0.79821E-03 Markov E=    -408.1036181     t=   166102.6
Qu      42565 E=     -403.6657304760 steps=  678 RMS= 0.81236E-03 Markov E=    -408.1035920     t=   166105.2
Qu      42566 E=     -408.1035770045 steps=  368 RMS= 0.97416E-03 Markov E=    -408.1035920     t=   166106.3
Qu      42567 E=     -403.6715023538 steps=  470 RMS= 0.97178E-03 Markov E=    -408.1035770     t=   166107.9
Qu      42568 E=     -408.1036120505 steps=  323 RMS= 0.93907E-03 Markov E=    -408.1035770     t=   166108.7
Qu      42569 E=     -391.7820905858 steps=  530 RMS= 0.90649E-03 Markov E=    -408.1036121     t=   166110.6
Qu      42570 E=     -394.6596267428 steps=  632 RMS= 0.81279E-03 Markov E=    -408.1036121     t=   166113.0
Qu      42571 E=     -403.6633420123 steps=  420 RMS= 0.91846E-03 Markov E=    -408.1036121     t=   166114.3
Qu      42572 E=     -394.6596365282 steps=  803 RMS= 0.63453E-03 Markov E=    -408.1036121     t=   166117.6
Qu      42573 E=     -398.6396238847 steps=  458 RMS= 0.99032E-03 Markov E=    -408.1036121     t=   166119.1
Qu      42574 E=     -389.2262321641 steps=  670 RMS= 0.96524E-03 Markov E=    -408.1036121     t=   166121.7
Qu      42575 E=     -408.1035801408 steps=  337 RMS= 0.77769E-03 Markov E=    -408.1036121     t=   166122.7
Qu      42576 E=     -408.1036116111 steps=  310 RMS= 0.64623E-03 Markov E=    -408.1035801     t=   166123.5
Qu      42577 E=     -393.9390006632 steps=  500 RMS= 0.91059E-03 Markov E=    -408.1036116     t=   166125.2
Qu      42578 E=     -408.1036061317 steps=  446 RMS= 0.75948E-03 Markov E=    -408.1036116     t=   166126.7
Qu      42579 E=     3279.6235814330 steps=  907 RMS= 0.79894E-03 Markov E=    -408.1036061     t=   166130.5
Qu      42580 E=     -408.1036049990 steps=  379 RMS= 0.85587E-03 Markov E=    -408.1036061     t=   166131.6
Qu      42581 E=     -387.2942193615 steps=  729 RMS= 0.94068E-03 Markov E=    -408.1036050     t=   166134.4
Qu      42582 E=     -403.6633203922 steps=  447 RMS= 0.86336E-03 Markov E=    -408.1036050     t=   166135.8
Qu      42583 E=     -408.1036050222 steps=  346 RMS= 0.97638E-03 Markov E=    -408.1036050     t=   166136.8
Qu      42584 E=     -403.4036664052 steps=  457 RMS= 0.82859E-03 Markov E=    -408.1036050     t=   166138.3
Qu      42585 E=     -396.9387072131 steps=  748 RMS= 0.83519E-03 Markov E=    -408.1036050     t=   166141.3
Qu      42586 E=     -388.9199357126 steps=  928 RMS= 0.80832E-03 Markov E=    -408.1036050     t=   166145.3
Qu      42587 E=     -397.4927152062 steps=  406 RMS= 0.92044E-03 Markov E=    -408.1036050     t=   166146.5
Qu      42588 E=     -408.1035948929 steps=  309 RMS= 0.92805E-03 Markov E=    -408.1036050     t=   166147.3
Qu      42589 E=     -403.4036478615 steps=  456 RMS= 0.95037E-03 Markov E=    -408.1035949     t=   166148.8
Qu      42590 E=   161533.3455728128 steps= 6928 RMS= 0.89150E-03 Markov E=    -408.1035949     t=   166185.8
Qu      42591 E=     -403.4186478638 steps=  574 RMS= 0.94637E-03 Markov E=    -408.1035949     t=   166187.8
Qu      42592 E=     -403.6692763715 steps=  486 RMS= 0.86292E-03 Markov E=    -408.1035949     t=   166189.4
Qu      42593 E=     -408.1097438016 steps=  392 RMS= 0.94252E-03 Markov E=    -408.1035949     t=   166190.6
Qu      42594 E=     -403.4037028500 steps=  479 RMS= 0.95863E-03 Markov E=    -408.1097438     t=   166192.2
Qu      42595 E=     -403.4036542850 steps=  557 RMS= 0.95845E-03 Markov E=    -408.1097438     t=   166194.2
Qu      42596 E=     -391.5163876476 steps=  504 RMS= 0.98197E-03 Markov E=    -408.1097438     t=   166196.0
Qu      42597 E=     -408.1097661099 steps=  434 RMS= 0.95973E-03 Markov E=    -408.1097438     t=   166197.3
Qu      42598 E=     -399.7276175641 steps=  777 RMS= 0.88725E-03 Markov E=    -408.1097661     t=   166200.6
Qu      42599 E=     -388.4202119039 steps=  704 RMS= 0.85930E-03 Markov E=    -408.1097661     t=   166203.4
Qu      42600 E=     -407.2454350585 steps=  493 RMS= 0.97715E-03 Markov E=    -408.1097661     t=   166205.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42601 E=     -388.6422378402 steps=  577 RMS= 0.85214E-03 Markov E=    -407.2454351     t=   166207.2
WARNING - Quench   42602  did not converge
Qu      42602 E=  1644848.5593820330 steps=10000 RMS= 0.12602     Markov E=    -407.2454351     t=   166261.7
Qu      42603 E=     -407.2454329436 steps=  368 RMS= 0.89785E-03 Markov E=    -407.2454351     t=   166262.8
Qu      42604 E=     -400.5231076451 steps=  788 RMS= 0.93971E-03 Markov E=    -407.2454329     t=   166266.0
Qu      42605 E=     -403.9755435225 steps=  677 RMS= 0.88411E-03 Markov E=    -407.2454329     t=   166268.6
Qu      42606 E=     -407.2454511290 steps=  359 RMS= 0.87833E-03 Markov E=    -407.2454329     t=   166269.7
Qu      42607 E=     -407.2454607685 steps=  568 RMS= 0.97467E-03 Markov E=    -407.2454511     t=   166271.7
Qu      42608 E=     -403.9755524877 steps=  492 RMS= 0.88514E-03 Markov E=    -407.2454608     t=   166273.4
Qu      42609 E=     -407.2454653746 steps=  493 RMS= 0.74022E-03 Markov E=    -407.2454608     t=   166275.1
Qu      42610 E=     -403.9969240775 steps=  771 RMS= 0.56959E-03 Markov E=    -407.2454654     t=   166278.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42611  did not converge
Qu      42611 E=     -394.6405760537 steps=  990 RMS= 0.59673E-01 Markov E=    -407.2454654     t=   166282.6
Qu      42612 E=     -395.5598779384 steps=  700 RMS= 0.96329E-03 Markov E=    -407.2454654     t=   166285.4
Qu      42613 E=     -400.1633556773 steps=  658 RMS= 0.76618E-03 Markov E=    -407.2454654     t=   166288.0
Qu      42614 E=     -403.9847979901 steps=  652 RMS= 0.98972E-03 Markov E=    -407.2454654     t=   166290.5
Qu      42615 E=     -407.2454339302 steps=  343 RMS= 0.95672E-03 Markov E=    -407.2454654     t=   166291.4
Qu      42616 E=     -402.5274696187 steps=  784 RMS= 0.72114E-03 Markov E=    -407.2454339     t=   166294.7
Qu      42617 E=     -403.9755612733 steps=  620 RMS= 0.95910E-03 Markov E=    -407.2454339     t=   166297.1
Qu      42618 E=     -391.2159703583 steps=  714 RMS= 0.86831E-03 Markov E=    -407.2454339     t=   166299.9
Qu      42619 E=     -403.9817180776 steps=  565 RMS= 0.79192E-03 Markov E=    -407.2454339     t=   166301.9
Qu      42620 E=     -407.2454634613 steps=  347 RMS= 0.94553E-03 Markov E=    -407.2454339     t=   166302.9
Qu      42621 E=     -378.7202076742 steps=  628 RMS= 0.90207E-03 Markov E=    -407.2454635     t=   166305.3
Qu      42622 E=     -403.9755493487 steps=  429 RMS= 0.93419E-03 Markov E=    -407.2454635     t=   166306.7
Qu      42623 E=     -402.5274676527 steps=  695 RMS= 0.59597E-03 Markov E=    -407.2454635     t=   166309.4
Qu      42624 E=     -403.9755363829 steps=  467 RMS= 0.87169E-03 Markov E=    -407.2454635     t=   166310.9
Qu      42625 E=     -405.2165275002 steps=  472 RMS= 0.89694E-03 Markov E=    -407.2454635     t=   166312.5
Qu      42626 E=     -407.2454524216 steps=  374 RMS= 0.95364E-03 Markov E=    -407.2454635     t=   166313.6
Qu      42627 E=     -403.9755616161 steps=  460 RMS= 0.93382E-03 Markov E=    -407.2454524     t=   166315.1
Qu      42628 E=     -395.7261065932 steps=  504 RMS= 0.83242E-03 Markov E=    -407.2454524     t=   166316.8
Qu      42629 E=     -403.9755505136 steps=  420 RMS= 0.98455E-03 Markov E=    -407.2454524     t=   166318.1
Qu      42630 E=     -403.9755564825 steps=  548 RMS= 0.98825E-03 Markov E=    -407.2454524     t=   166320.1
Qu      42631 E=     -403.9755493085 steps=  577 RMS= 0.76393E-03 Markov E=    -407.2454524     t=   166322.2
Qu      42632 E=     -407.2454526063 steps=  383 RMS= 0.98189E-03 Markov E=    -407.2454524     t=   166323.4
WARNING - Quench   42633  did not converge
Qu      42633 E=  1014869.3156368230 steps=10000 RMS= 0.36927     Markov E=    -407.2454526     t=   166378.1
Qu      42634 E=     -403.6127178713 steps=  612 RMS= 0.91409E-03 Markov E=    -407.2454526     t=   166380.4
Qu      42635 E=     -402.6880524809 steps=  416 RMS= 0.67514E-03 Markov E=    -407.2454526     t=   166381.7
Qu      42636 E=     -389.6603762648 steps=  733 RMS= 0.81335E-03 Markov E=    -407.2454526     t=   166384.6
Qu      42637 E=     -407.2454281770 steps=  331 RMS= 0.88398E-03 Markov E=    -407.2454526     t=   166385.6
Qu      42638 E=     -394.3154450308 steps=  823 RMS= 0.93690E-03 Markov E=    -407.2454282     t=   166388.9
Qu      42639 E=     -395.9126067612 steps=  560 RMS= 0.94984E-03 Markov E=    -407.2454282     t=   166391.0
Qu      42640 E=     -403.6127368960 steps=  460 RMS= 0.76626E-03 Markov E=    -407.2454282     t=   166392.5
Qu      42641 E=     -398.4266404988 steps=  434 RMS= 0.92778E-03 Markov E=    -407.2454282     t=   166393.8
Qu      42642 E=     -386.8295842448 steps=  775 RMS= 0.89285E-03 Markov E=    -407.2454282     t=   166397.0
Qu      42643 E=     -407.2454405037 steps=  387 RMS= 0.78103E-03 Markov E=    -407.2454282     t=   166398.1
Qu      42644 E=     -407.2454532678 steps=  485 RMS= 0.89662E-03 Markov E=    -407.2454405     t=   166399.8
Qu      42645 E=     -403.9755503478 steps=  459 RMS= 0.75015E-03 Markov E=    -407.2454533     t=   166401.3
Qu      42646 E=     -403.9818694574 steps=  525 RMS= 0.99707E-03 Markov E=    -407.2454533     t=   166403.1
Qu      42647 E=     -395.9180545253 steps=  649 RMS= 0.88060E-03 Markov E=    -407.2454533     t=   166405.6
Qu      42648 E=     -407.2454060654 steps=  334 RMS= 0.97730E-03 Markov E=    -407.2454533     t=   166406.5
Qu      42649 E=     -407.2454402161 steps=  384 RMS= 0.84516E-03 Markov E=    -407.2454061     t=   166407.6
Qu      42650 E=     -398.6396274467 steps=  569 RMS= 0.84103E-03 Markov E=    -407.2454402     t=   166409.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      42651 E=     -405.6189548690 steps=  361 RMS= 0.82807E-03 Markov E=    -407.2454402     t=   166410.8
Qu      42652 E=     -402.1686446391 steps=  439 RMS= 0.96117E-03 Markov E=    -405.6189549     t=   166412.2
Qu      42653 E=     -400.4620925841 steps=  475 RMS= 0.62612E-03 Markov E=    -405.6189549     t=   166413.7
Qu      42654 E=     -389.2136699159 steps=  929 RMS= 0.86341E-03 Markov E=    -405.6189549     t=   166417.7
Qu      42655 E=     -382.9315663464 steps=  705 RMS= 0.61959E-03 Markov E=    -405.6189549     t=   166420.5
Qu      42656 E=     -405.6189363269 steps=  435 RMS= 0.95635E-03 Markov E=    -405.6189549     t=   166421.9
Qu      42657 E=     -405.6189392613 steps=  371 RMS= 0.89338E-03 Markov E=    -405.6189363     t=   166423.0
Qu      42658 E=     -402.1591304257 steps=  430 RMS= 0.84675E-03 Markov E=    -405.6189393     t=   166424.3
Qu      42659 E=     -397.7836925902 steps=  747 RMS= 0.84326E-03 Markov E=    -405.6189393     t=   166427.4
Qu      42660 E=     -402.1591345962 steps=  400 RMS= 0.92973E-03 Markov E=    -405.6189393     t=   166428.6
Qu      42661 E=     -407.2164041079 steps=  431 RMS= 0.98093E-03 Markov E=    -405.6189393     t=   166429.9
Qu      42662 E=     -398.1504960969 steps=  429 RMS= 0.79878E-03 Markov E=    -407.2164041     t=   166431.2
Qu      42663 E=     -404.0584421340 steps=  463 RMS= 0.78774E-03 Markov E=    -407.2164041     t=   166432.8
Qu      42664 E=     -407.2163722330 steps=  369 RMS= 0.92949E-03 Markov E=    -407.2164041     t=   166433.8
Qu      42665 E=     -407.2164023416 steps=  417 RMS= 0.77027E-03 Markov E=    -407.2163722     t=   166435.1
Qu      42666 E=     -386.7615255017 steps= 1289 RMS= 0.98299E-03 Markov E=    -407.2164023     t=   166441.1
Qu      42667 E=   147668.1894789228 steps= 4953 RMS= 0.82749E-03 Markov E=    -407.2164023     t=   166467.7
Qu      42668 E=     -389.8485567580 steps=  483 RMS= 0.98415E-03 Markov E=    -407.2164023     t=   166469.3
Qu      42669 E=     -407.2163945622 steps=  389 RMS= 0.70759E-03 Markov E=    -407.2164023     t=   166470.5
Qu      42670 E=     -403.7552776495 steps=  854 RMS= 0.83163E-03 Markov E=    -407.2163946     t=   166474.0
Qu      42671 E=     -407.2127007955 steps=  699 RMS= 0.99339E-03 Markov E=    -407.2163946     t=   166476.7
Qu      42672 E=     -404.0584480649 steps=  465 RMS= 0.97161E-03 Markov E=    -407.2127008     t=   166478.3
Qu      42673 E=     -395.7966002673 steps=  542 RMS= 0.98557E-03 Markov E=    -407.2127008     t=   166480.2
Qu      42674 E=     -403.6970827458 steps=  486 RMS= 0.77212E-03 Markov E=    -407.2127008     t=   166481.8
Qu      42675 E=     2103.8301901200 steps= 1085 RMS= 0.96141E-03 Markov E=    -407.2127008     t=   166486.6
Qu      42676 E=     -390.2921975762 steps=  819 RMS= 0.88212E-03 Markov E=    -407.2127008     t=   166490.0
Qu      42677 E=     -404.0584075945 steps=  454 RMS= 0.99111E-03 Markov E=    -407.2127008     t=   166491.5
Qu      42678 E=     -379.3316562738 steps=  969 RMS= 0.94318E-03 Markov E=    -407.2127008     t=   166495.7
Qu      42679 E=     -404.8142486420 steps=  363 RMS= 0.84083E-03 Markov E=    -407.2127008     t=   166496.7
Qu      42680 E=     -407.2163672327 steps=  363 RMS= 0.91451E-03 Markov E=    -407.2127008     t=   166497.8
Qu      42681 E=     -404.0584355146 steps=  441 RMS= 0.87556E-03 Markov E=    -407.2163672     t=   166499.2
Qu      42682 E=     -404.0584498128 steps=  363 RMS= 0.73080E-03 Markov E=    -404.0584355     t=   166500.2
Qu      42683 E=     -404.0584302636 steps=  461 RMS= 0.94409E-03 Markov E=    -404.0584498     t=   166501.7
Qu      42684 E=     -403.6970915118 steps=  656 RMS= 0.71343E-03 Markov E=    -404.0584303     t=   166504.3
Qu      42685 E=     -403.6970870146 steps=  546 RMS= 0.99275E-03 Markov E=    -403.6970915     t=   166506.2
Qu      42686 E=     -407.5092648459 steps=  339 RMS= 0.76245E-03 Markov E=    -403.6970870     t=   166507.2
Qu      42687 E=     -404.2829434294 steps=  385 RMS= 0.98531E-03 Markov E=    -407.5092648     t=   166508.3
Qu      42688 E=     -392.6618830144 steps=  652 RMS= 0.69568E-03 Markov E=    -407.5092648     t=   166510.8
Qu      42689 E=     -407.5092619358 steps=  340 RMS= 0.95192E-03 Markov E=    -407.5092648     t=   166511.8
Qu      42690 E=     -393.3885555879 steps=  647 RMS= 0.61213E-03 Markov E=    -407.5092619     t=   166514.3
Qu      42691 E=     -401.0951434241 steps=  352 RMS= 0.98503E-03 Markov E=    -407.5092619     t=   166515.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42692  did not converge
Qu      42692 E=   407369.9449684596 steps= 6638 RMS= 0.41911E-02 Markov E=    -407.5092619     t=   166551.4
Qu      42693 E=     -407.5092501394 steps=  391 RMS= 0.84972E-03 Markov E=    -407.5092619     t=   166552.6
Qu      42694 E=     -407.5092599052 steps=  452 RMS= 0.94087E-03 Markov E=    -407.5092501     t=   166554.0
Qu      42695 E=     -403.6970839587 steps=  423 RMS= 0.95330E-03 Markov E=    -407.5092599     t=   166555.3
Qu      42696 E=     -407.5092520410 steps=  325 RMS= 0.94690E-03 Markov E=    -407.5092599     t=   166556.2
Qu      42697 E=     -369.2361428385 steps=  633 RMS= 0.97556E-03 Markov E=    -407.5092520     t=   166558.7
Qu      42698 E=     -403.6971339004 steps=  680 RMS= 0.64445E-03 Markov E=    -407.5092520     t=   166561.4
Qu      42699 E=     -389.1218061137 steps=  788 RMS= 0.97866E-03 Markov E=    -407.5092520     t=   166564.6
Qu      42700 E=     -395.4133137230 steps=  368 RMS= 0.98473E-03 Markov E=    -407.5092520     t=   166565.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42701 E=     -388.8062620561 steps=  439 RMS= 0.92781E-03 Markov E=    -407.5092520     t=   166567.1
Qu      42702 E=     -403.7044744317 steps=  493 RMS= 0.94401E-03 Markov E=    -407.5092520     t=   166568.8
Qu      42703 E=     -394.1516513513 steps=  624 RMS= 0.89323E-03 Markov E=    -407.5092520     t=   166571.1
Qu      42704 E=     -403.6970769076 steps=  395 RMS= 0.97353E-03 Markov E=    -407.5092520     t=   166572.3
Qu      42705 E=     -403.6970941922 steps=  465 RMS= 0.88830E-03 Markov E=    -407.5092520     t=   166573.8
Qu      42706 E=     -407.5092610358 steps=  352 RMS= 0.96271E-03 Markov E=    -407.5092520     t=   166574.8
Qu      42707 E=     -407.5092745275 steps=  387 RMS= 0.54842E-03 Markov E=    -407.5092610     t=   166576.0
Qu      42708 E=     -407.2163872545 steps=  560 RMS= 0.81153E-03 Markov E=    -407.5092745     t=   166578.0
Qu      42709 E=     -397.3957083293 steps=  730 RMS= 0.89047E-03 Markov E=    -407.2163873     t=   166581.0
Qu      42710 E=     -393.5735220659 steps=  695 RMS= 0.99891E-03 Markov E=    -407.2163873     t=   166583.7
Qu      42711 E=     -394.8542171223 steps=  543 RMS= 0.73430E-03 Markov E=    -407.2163873     t=   166585.6
Qu      42712 E=   147604.9668636350 steps= 3592 RMS= 0.85283E-03 Markov E=    -407.2163873     t=   166604.7
Qu      42713 E=     -404.8142395111 steps=  375 RMS= 0.85772E-03 Markov E=    -407.2163873     t=   166605.8
Qu      42714 E=     -406.6427879861 steps=  449 RMS= 0.96490E-03 Markov E=    -407.2163873     t=   166607.2
Qu      42715 E=     -376.7693192777 steps=  720 RMS= 0.84561E-03 Markov E=    -406.6427880     t=   166610.1
Qu      42716 E=     -391.3996533513 steps=  418 RMS= 0.95434E-03 Markov E=    -406.6427880     t=   166611.4
Qu      42717 E=     -406.6427630040 steps=  368 RMS= 0.84331E-03 Markov E=    -406.6427880     t=   166612.5
Qu      42718 E=     -406.6427914730 steps=  340 RMS= 0.86737E-03 Markov E=    -406.6427630     t=   166613.4
Qu      42719 E=     -400.8730942083 steps=  583 RMS= 0.98568E-03 Markov E=    -406.6427915     t=   166615.6
Qu      42720 E=     -406.6427799271 steps=  312 RMS= 0.92609E-03 Markov E=    -406.6427915     t=   166616.5
Qu      42721 E=     -406.6427396359 steps=  315 RMS= 0.99914E-03 Markov E=    -406.6427799     t=   166617.3
Qu      42722 E=     -393.1694060034 steps=  743 RMS= 0.80546E-03 Markov E=    -406.6427396     t=   166620.3
Qu      42723 E=     -393.1996961377 steps=  489 RMS= 0.91236E-03 Markov E=    -406.6427396     t=   166622.0
Qu      42724 E=     -399.9021967335 steps=  463 RMS= 0.93864E-03 Markov E=    -406.6427396     t=   166623.5
Qu      42725 E=     -390.9337788867 steps=  609 RMS= 0.87460E-03 Markov E=    -406.6427396     t=   166625.8
Qu      42726 E=     -402.6125030990 steps=  765 RMS= 0.67351E-03 Markov E=    -406.6427396     t=   166628.8
Qu      42727 E=     -407.2164074955 steps=  547 RMS= 0.82513E-03 Markov E=    -406.6427396     t=   166630.8
Qu      42728 E=     -394.7242274323 steps=  793 RMS= 0.99282E-03 Markov E=    -407.2164075     t=   166634.1
Qu      42729 E=     -402.1624798851 steps=  696 RMS= 0.80917E-03 Markov E=    -407.2164075     t=   166636.9
Qu      42730 E=     -397.3957099573 steps=  657 RMS= 0.95435E-03 Markov E=    -407.2164075     t=   166639.4
Qu      42731 E=     -407.2163915233 steps=  395 RMS= 0.90182E-03 Markov E=    -407.2164075     t=   166640.6
Qu      42732 E=     -407.2163874123 steps=  478 RMS= 0.74581E-03 Markov E=    -407.2163915     t=   166642.2
Qu      42733 E=     -399.2725898212 steps=  878 RMS= 0.94777E-03 Markov E=    -407.2163874     t=   166645.9
Qu      42734 E=     -407.2163746976 steps=  380 RMS= 0.96657E-03 Markov E=    -407.2163874     t=   166647.0
Qu      42735 E=     -404.0577733855 steps=  779 RMS= 0.95881E-03 Markov E=    -407.2163747     t=   166650.1
Qu      42736 E=     -404.0584469083 steps=  448 RMS= 0.96496E-03 Markov E=    -407.2163747     t=   166651.6
Qu      42737 E=     -407.2163778779 steps=  389 RMS= 0.80362E-03 Markov E=    -407.2163747     t=   166652.7
Qu      42738 E=   146693.7782444572 steps= 6437 RMS= 0.96808E-03 Markov E=    -407.2163779     t=   166687.0
Qu      42739 E=     -403.6970757924 steps=  494 RMS= 0.97968E-03 Markov E=    -407.2163779     t=   166688.7
Qu      42740 E=     -407.5092514862 steps=  490 RMS= 0.89727E-03 Markov E=    -403.6970758     t=   166690.4
Qu      42741 E=     -393.2911213649 steps=  706 RMS= 0.71868E-03 Markov E=    -407.5092515     t=   166693.2
Qu      42742 E=     -395.4911493610 steps=  744 RMS= 0.71665E-03 Markov E=    -407.5092515     t=   166696.2
Qu      42743 E=     -399.8301978681 steps=  493 RMS= 0.87778E-03 Markov E=    -407.5092515     t=   166697.9
Qu      42744 E=     -387.4522346811 steps=  701 RMS= 0.96440E-03 Markov E=    -407.5092515     t=   166700.6
Qu      42745 E=     -407.5092676887 steps=  338 RMS= 0.91186E-03 Markov E=    -407.5092515     t=   166701.6
Qu      42746 E=     -407.5092621577 steps=  324 RMS= 0.90911E-03 Markov E=    -407.5092677     t=   166702.5
Qu      42747 E=     -380.8039406318 steps=  468 RMS= 0.94837E-03 Markov E=    -407.5092622     t=   166704.0
Qu      42748 E=     -398.9665386998 steps=  450 RMS= 0.95513E-03 Markov E=    -407.5092622     t=   166705.5
Qu      42749 E=     -403.1324412637 steps=  719 RMS= 0.95732E-03 Markov E=    -407.5092622     t=   166708.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42750  did not converge
Qu      42750 E=     -390.5706557820 steps=  990 RMS= 0.19399E-01 Markov E=    -407.5092622     t=   166713.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      42751 E=     -403.7000315070 steps=  779 RMS= 0.63643E-03 Markov E=    -407.5092622     t=   166716.3
Qu      42752 E=     -407.5092617885 steps=  418 RMS= 0.99541E-03 Markov E=    -407.5092622     t=   166717.6
Qu      42753 E=     -395.9473887321 steps=  672 RMS= 0.93174E-03 Markov E=    -407.5092618     t=   166720.3
Qu      42754 E=     -392.6618791669 steps=  536 RMS= 0.93132E-03 Markov E=    -407.5092618     t=   166722.3
Qu      42755 E=     -392.6302411046 steps=  717 RMS= 0.97459E-03 Markov E=    -407.5092618     t=   166725.3
Qu      42756 E=     -379.5815583569 steps=  621 RMS= 0.76584E-03 Markov E=    -407.5092618     t=   166727.6
Qu      42757 E=     -394.7523200972 steps=  502 RMS= 0.98869E-03 Markov E=    -407.5092618     t=   166729.3
Qu      42758 E=     -407.5092540996 steps=  257 RMS= 0.97591E-03 Markov E=    -407.5092618     t=   166730.0
Qu      42759 E=     -385.9709197142 steps=  750 RMS= 0.99995E-03 Markov E=    -407.5092541     t=   166733.1
Qu      42760 E=     -379.9082898727 steps=  867 RMS= 0.69560E-03 Markov E=    -407.5092541     t=   166736.9
Qu      42761 E=     -393.3885398930 steps=  561 RMS= 0.95953E-03 Markov E=    -407.5092541     t=   166739.0
Qu      42762 E=     -403.6970765188 steps=  700 RMS= 0.80574E-03 Markov E=    -407.5092541     t=   166741.9
Qu      42763 E=     -407.5092702117 steps=  309 RMS= 0.66513E-03 Markov E=    -407.5092541     t=   166742.7
Qu      42764 E=     -390.0232649709 steps=  448 RMS= 0.88184E-03 Markov E=    -407.5092702     t=   166744.2
Qu      42765 E=     -403.7042903544 steps=  510 RMS= 0.99940E-03 Markov E=    -407.5092702     t=   166746.0
Qu      42766 E=     -407.5092444917 steps=  277 RMS= 0.88325E-03 Markov E=    -407.5092702     t=   166746.7
Qu      42767 E=     -384.9326212651 steps=  708 RMS= 0.93557E-03 Markov E=    -407.5092445     t=   166749.5
Qu      42768 E=     -407.5092692200 steps=  378 RMS= 0.62963E-03 Markov E=    -407.5092445     t=   166750.6
Qu      42769 E=     -387.5491227817 steps=  583 RMS= 0.80916E-03 Markov E=    -407.5092692     t=   166752.8
Qu      42770 E=     -407.5092620577 steps=  404 RMS= 0.99567E-03 Markov E=    -407.5092692     t=   166754.1
Qu      42771 E=     2990.4958276919 steps=  922 RMS= 0.92399E-03 Markov E=    -407.5092621     t=   166758.1
Qu      42772 E=     -393.7293862049 steps=  538 RMS= 0.95505E-03 Markov E=    -407.5092621     t=   166760.1
Qu      42773 E=     -395.4133346220 steps=  383 RMS= 0.95719E-03 Markov E=    -407.5092621     t=   166761.3
Qu      42774 E=     -397.6794968972 steps= 1308 RMS= 0.82607E-03 Markov E=    -407.5092621     t=   166767.3
Qu      42775 E=     -403.6970858914 steps=  443 RMS= 0.98574E-03 Markov E=    -407.5092621     t=   166768.8
Qu      42776 E=     2089.3500074344 steps=  493 RMS= 0.79210E-03 Markov E=    -407.5092621     t=   166770.5
Qu      42777 E=     -379.6053879085 steps=  871 RMS= 0.94230E-03 Markov E=    -407.5092621     t=   166774.1
Qu      42778 E=     -403.6970848413 steps=  478 RMS= 0.96151E-03 Markov E=    -407.5092621     t=   166775.8
Qu      42779 E=     -393.0364375494 steps=  612 RMS= 0.97786E-03 Markov E=    -407.5092621     t=   166778.1
Qu      42780 E=     -401.8016823973 steps=  344 RMS= 0.99758E-03 Markov E=    -407.5092621     t=   166779.0
Qu      42781 E=     4138.8445827375 steps= 1182 RMS= 0.93793E-03 Markov E=    -407.5092621     t=   166784.6
Qu      42782 E=     -389.2162164994 steps=  743 RMS= 0.81169E-03 Markov E=    -407.5092621     t=   166787.7
Qu      42783 E=     -407.5092718175 steps=  321 RMS= 0.75412E-03 Markov E=    -407.5092621     t=   166788.6
Qu      42784 E=     -395.9868235174 steps=  593 RMS= 0.80932E-03 Markov E=    -407.5092718     t=   166790.9
Qu      42785 E=     -399.4325790379 steps=  434 RMS= 0.88355E-03 Markov E=    -407.5092718     t=   166792.3
Qu      42786 E=     -395.8320771387 steps=  973 RMS= 0.96219E-03 Markov E=    -407.5092718     t=   166796.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42787  did not converge
Qu      42787 E=     -407.5576415832 steps=  988 RMS= 0.43535E-02 Markov E=    -407.5092718     t=   166801.3
Qu      42788 E=     -403.6970704237 steps=  478 RMS= 0.79886E-03 Markov E=    -407.5576416     t=   166802.9
Qu      42789 E=     -408.0990338063 steps=  318 RMS= 0.88375E-03 Markov E=    -407.5576416     t=   166803.8
Qu      42790 E=     -403.4852919736 steps=  427 RMS= 0.72355E-03 Markov E=    -408.0990338     t=   166805.2
Qu      42791 E=     -403.4852836743 steps=  431 RMS= 0.84576E-03 Markov E=    -408.0990338     t=   166806.6
Qu      42792 E=     -408.0990142164 steps=  379 RMS= 0.97684E-03 Markov E=    -408.0990338     t=   166807.7
Qu      42793 E=     -403.4852920802 steps=  539 RMS= 0.89959E-03 Markov E=    -408.0990142     t=   166809.7
Qu      42794 E=     -403.4852813723 steps=  417 RMS= 0.87969E-03 Markov E=    -408.0990142     t=   166811.0
Qu      42795 E=     -403.4852920500 steps=  442 RMS= 0.98925E-03 Markov E=    -408.0990142     t=   166812.4
Qu      42796 E=     -408.0990123307 steps=  321 RMS= 0.96410E-03 Markov E=    -408.0990142     t=   166813.3
Qu      42797 E=     -408.0990050374 steps=  277 RMS= 0.97464E-03 Markov E=    -408.0990123     t=   166814.1
Qu      42798 E=     -408.0916024868 steps=  373 RMS= 0.94082E-03 Markov E=    -408.0990050     t=   166815.2
Qu      42799 E=     -408.0916161514 steps=  340 RMS= 0.98521E-03 Markov E=    -408.0916025     t=   166816.1
Qu      42800 E=     -397.3957123570 steps=  388 RMS= 0.85559E-03 Markov E=    -408.0916162     t=   166817.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42801 E=     -396.7704211961 steps=  783 RMS= 0.92742E-03 Markov E=    -408.0916162     t=   166820.8
Qu      42802 E=     -403.7440106449 steps=  440 RMS= 0.81670E-03 Markov E=    -408.0916162     t=   166822.2
Qu      42803 E=     -383.7982071213 steps=  692 RMS= 0.95945E-03 Markov E=    -408.0916162     t=   166825.0
Qu      42804 E=     -408.0916161341 steps=  379 RMS= 0.86594E-03 Markov E=    -408.0916162     t=   166826.2
Qu      42805 E=     -398.5489921851 steps=  812 RMS= 0.95955E-03 Markov E=    -408.0916161     t=   166829.7
Qu      42806 E=     -388.3367951524 steps=  587 RMS= 0.88886E-03 Markov E=    -408.0916161     t=   166831.9
Qu      42807 E=     -403.7439863874 steps=  400 RMS= 0.87292E-03 Markov E=    -408.0916161     t=   166833.1
Qu      42808 E=     -384.0345108390 steps=  630 RMS= 0.85458E-03 Markov E=    -408.0916161     t=   166835.4
Qu      42809 E=     -390.6526499112 steps=  471 RMS= 0.89482E-03 Markov E=    -408.0916161     t=   166837.0
Qu      42810 E=     -408.0915873157 steps=  299 RMS= 0.98672E-03 Markov E=    -408.0916161     t=   166837.8
Qu      42811 E=     -403.7440040086 steps=  545 RMS= 0.92246E-03 Markov E=    -408.0915873     t=   166839.9
Qu      42812 E=     2104.2688294050 steps=  890 RMS= 0.94322E-03 Markov E=    -408.0915873     t=   166843.9
Qu      42813 E=     -397.3956985113 steps=  404 RMS= 0.99323E-03 Markov E=    -408.0915873     t=   166845.1
Qu      42814 E=     -389.1041939581 steps=  926 RMS= 0.91508E-03 Markov E=    -408.0915873     t=   166849.3
Qu      42815 E=     -408.0916321929 steps=  410 RMS= 0.89273E-03 Markov E=    -408.0915873     t=   166850.5
Qu      42816 E=     -408.0916026840 steps=  377 RMS= 0.94334E-03 Markov E=    -408.0916322     t=   166851.7
Qu      42817 E=     -403.7439948430 steps=  412 RMS= 0.97935E-03 Markov E=    -408.0916027     t=   166853.0
Qu      42818 E=     -403.7440061327 steps=  410 RMS= 0.76448E-03 Markov E=    -408.0916027     t=   166854.3
Qu      42819 E=     -384.2419583769 steps=  621 RMS= 0.98901E-03 Markov E=    -408.0916027     t=   166856.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42820  did not converge
Qu      42820 E=  1644847.5768572720 steps= 8759 RMS= 0.17867E-01 Markov E=    -408.0916027     t=   166907.0
Qu      42821 E=     -408.0916111908 steps=  349 RMS= 0.95026E-03 Markov E=    -408.0916027     t=   166908.0
Qu      42822 E=     -403.5032031214 steps=  905 RMS= 0.81090E-03 Markov E=    -408.0916112     t=   166912.0
Qu      42823 E=     2107.2688273812 steps=  581 RMS= 0.92477E-03 Markov E=    -408.0916112     t=   166914.1
Qu      42824 E=     -400.4510245535 steps=  686 RMS= 0.90646E-03 Markov E=    -408.0916112     t=   166917.0
Qu      42825 E=     -407.2163908877 steps=  389 RMS= 0.94810E-03 Markov E=    -408.0916112     t=   166918.2
Qu      42826 E=     -408.0916377095 steps=  434 RMS= 0.79079E-03 Markov E=    -408.0916112     t=   166919.6
Qu      42827 E=     -408.0916156599 steps=  322 RMS= 0.98657E-03 Markov E=    -408.0916377     t=   166920.5
Qu      42828 E=     -403.7439554530 steps=  420 RMS= 0.98048E-03 Markov E=    -408.0916157     t=   166921.8
Qu      42829 E=     -403.7523640070 steps=  465 RMS= 0.91267E-03 Markov E=    -408.0916157     t=   166923.4
Qu      42830 E=     -408.0915771849 steps=  423 RMS= 0.97574E-03 Markov E=    -408.0916157     t=   166924.7
Qu      42831 E=     -393.3135424993 steps=  504 RMS= 0.90351E-03 Markov E=    -408.0915772     t=   166926.5
Qu      42832 E=     -392.2576159085 steps=  789 RMS= 0.78530E-03 Markov E=    -408.0915772     t=   166929.9
Qu      42833 E=     -395.2227792816 steps=  612 RMS= 0.74957E-03 Markov E=    -408.0915772     t=   166932.2
Qu      42834 E=     -403.7439972537 steps=  483 RMS= 0.95060E-03 Markov E=    -408.0915772     t=   166933.9
Qu      42835 E=     -395.9868508422 steps= 1169 RMS= 0.91770E-03 Markov E=    -408.0915772     t=   166939.2
Qu      42836 E=     -403.4338421399 steps=  774 RMS= 0.74774E-03 Markov E=    -408.0915772     t=   166942.5
Qu      42837 E=     -408.0916079766 steps=  384 RMS= 0.99604E-03 Markov E=    -408.0915772     t=   166943.6
Qu      42838 E=     -403.7439942942 steps=  449 RMS= 0.85829E-03 Markov E=    -408.0916080     t=   166945.1
Qu      42839 E=     -408.0916299577 steps=  326 RMS= 0.99763E-03 Markov E=    -408.0916080     t=   166946.0
Qu      42840 E=     -408.0916128966 steps=  375 RMS= 0.93121E-03 Markov E=    -408.0916300     t=   166947.1
Qu      42841 E=     -403.4722153709 steps=  652 RMS= 0.81110E-03 Markov E=    -408.0916129     t=   166949.7
Qu      42842 E=     -408.0916246130 steps=  371 RMS= 0.98674E-03 Markov E=    -408.0916129     t=   166950.8
Qu      42843 E=     -408.0916334094 steps=  440 RMS= 0.86277E-03 Markov E=    -408.0916246     t=   166952.2
Qu      42844 E=     -408.0916158523 steps=  362 RMS= 0.86405E-03 Markov E=    -408.0916334     t=   166953.3
Qu      42845 E=     -386.1284055685 steps= 1109 RMS= 0.85489E-03 Markov E=    -408.0916159     t=   166958.4
Qu      42846 E=     -403.4852244314 steps=  886 RMS= 0.60569E-03 Markov E=    -408.0916159     t=   166962.4
Qu      42847 E=     -392.2867715095 steps=  704 RMS= 0.71928E-03 Markov E=    -408.0916159     t=   166965.3
Qu      42848 E=     -408.0915797503 steps=  347 RMS= 0.97836E-03 Markov E=    -408.0916159     t=   166966.3
Qu      42849 E=     -408.0916227341 steps=  345 RMS= 0.93387E-03 Markov E=    -408.0915798     t=   166967.3
Qu      42850 E=     -408.0916344986 steps=  349 RMS= 0.82228E-03 Markov E=    -408.0916227     t=   166968.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      42851 E=     -401.2556226705 steps=  433 RMS= 0.90014E-03 Markov E=    -408.0916345     t=   166969.7
Qu      42852 E=     -407.2163651447 steps=  495 RMS= 0.74867E-03 Markov E=    -408.0916345     t=   166971.4
Qu      42853 E=     -392.0580987982 steps= 1010 RMS= 0.98177E-03 Markov E=    -408.0916345     t=   166976.0
Qu      42854 E=     -387.5308269713 steps=  589 RMS= 0.97542E-03 Markov E=    -408.0916345     t=   166978.3
Qu      42855 E=     -408.0916194230 steps=  478 RMS= 0.97441E-03 Markov E=    -408.0916345     t=   166979.9
Qu      42856 E=     -395.4187471296 steps=  614 RMS= 0.83739E-03 Markov E=    -408.0916194     t=   166982.3
Qu      42857 E=     -397.3956997286 steps=  373 RMS= 0.87865E-03 Markov E=    -408.0916194     t=   166983.5
Qu      42858 E=     -408.0916808280 steps=  527 RMS= 0.87830E-03 Markov E=    -408.0916194     t=   166985.3
Qu      42859 E=     -403.7525472659 steps=  593 RMS= 0.90539E-03 Markov E=    -408.0916808     t=   166987.7
Qu      42860 E=     -403.7193315800 steps=  704 RMS= 0.88134E-03 Markov E=    -408.0916808     t=   166990.4
Qu      42861 E=     -399.8990822447 steps=  415 RMS= 0.82431E-03 Markov E=    -408.0916808     t=   166991.8
Qu      42862 E=     -408.0915704298 steps=  389 RMS= 0.99907E-03 Markov E=    -408.0916808     t=   166993.0
Qu      42863 E=     -394.4023930673 steps=  940 RMS= 0.89760E-03 Markov E=    -408.0915704     t=   166997.3
Qu      42864 E=     -408.0915869363 steps=  860 RMS= 0.95300E-03 Markov E=    -408.0915704     t=   167001.1
Qu      42865 E=     -403.4852441832 steps= 1114 RMS= 0.81341E-03 Markov E=    -408.0915869     t=   167006.1
Qu      42866 E=     -380.6104328325 steps=  713 RMS= 0.58380E-03 Markov E=    -408.0915869     t=   167009.0
Qu      42867 E=     -403.7439906059 steps=  488 RMS= 0.85563E-03 Markov E=    -408.0915869     t=   167010.7
Qu      42868 E=     -394.6244902558 steps=  819 RMS= 0.83952E-03 Markov E=    -408.0915869     t=   167014.2
Qu      42869 E=     -408.0916325757 steps=  340 RMS= 0.92975E-03 Markov E=    -408.0915869     t=   167015.1
Qu      42870 E=     -396.8021681812 steps=  665 RMS= 0.93344E-03 Markov E=    -408.0916326     t=   167017.9
Qu      42871 E=     4602.6626137529 steps=  732 RMS= 0.86531E-03 Markov E=    -408.0916326     t=   167020.9
Qu      42872 E=     -408.0916304619 steps=  464 RMS= 0.96329E-03 Markov E=    -408.0916326     t=   167022.5
Qu      42873 E=     -403.7439713523 steps=  462 RMS= 0.87447E-03 Markov E=    -408.0916305     t=   167024.0
Qu      42874 E=     -395.3215328469 steps=  405 RMS= 0.97756E-03 Markov E=    -408.0916305     t=   167025.2
Qu      42875 E=     -408.0916092111 steps=  412 RMS= 0.94812E-03 Markov E=    -408.0916305     t=   167026.6
Qu      42876 E=     -386.3291170242 steps=  865 RMS= 0.87772E-03 Markov E=    -408.0916092     t=   167030.3
Qu      42877 E=     -385.9715264421 steps=  807 RMS= 0.81449E-03 Markov E=    -408.0916092     t=   167033.7
Qu      42878 E=     -403.7439982128 steps=  654 RMS= 0.94179E-03 Markov E=    -408.0916092     t=   167036.2
Qu      42879 E=     -398.3807682912 steps=  474 RMS= 0.98800E-03 Markov E=    -408.0916092     t=   167037.8
Qu      42880 E=     -398.8736959456 steps=  687 RMS= 0.72254E-03 Markov E=    -408.0916092     t=   167040.6
Qu      42881 E=     -403.7580482189 steps=  590 RMS= 0.92300E-03 Markov E=    -408.0916092     t=   167042.9
Qu      42882 E=     -394.6279696646 steps=  785 RMS= 0.85600E-03 Markov E=    -408.0916092     t=   167046.3
Qu      42883 E=     -408.0916129732 steps=  371 RMS= 0.81805E-03 Markov E=    -408.0916092     t=   167047.4
Qu      42884 E=     -403.7437556304 steps=  602 RMS= 0.91047E-03 Markov E=    -408.0916130     t=   167049.7
Qu      42885 E=     -396.8021731684 steps=  839 RMS= 0.60829E-03 Markov E=    -408.0916130     t=   167053.4
Qu      42886 E=     -408.0916235164 steps=  343 RMS= 0.86761E-03 Markov E=    -408.0916130     t=   167054.4
Qu      42887 E=     -403.7439389576 steps=  393 RMS= 0.96606E-03 Markov E=    -408.0916235     t=   167055.6
Qu      42888 E=     -398.4695740093 steps=  482 RMS= 0.96756E-03 Markov E=    -408.0916235     t=   167057.3
Qu      42889 E=     -402.2395365970 steps=  516 RMS= 0.94246E-03 Markov E=    -408.0916235     t=   167059.1
Qu      42890 E=     -394.6339914263 steps=  875 RMS= 0.65270E-03 Markov E=    -408.0916235     t=   167063.0
Qu      42891 E=     -397.3957182399 steps=  398 RMS= 0.87836E-03 Markov E=    -408.0916235     t=   167064.2
Qu      42892 E=     -408.0916050406 steps=  353 RMS= 0.95189E-03 Markov E=    -408.0916235     t=   167065.2
Qu      42893 E=     -403.7439510278 steps=  688 RMS= 0.87395E-03 Markov E=    -408.0916050     t=   167068.1
Qu      42894 E=     -392.8780872986 steps=  801 RMS= 0.70173E-03 Markov E=    -408.0916050     t=   167071.5
Qu      42895 E=     -403.7440045156 steps=  495 RMS= 0.77654E-03 Markov E=    -408.0916050     t=   167073.3
Qu      42896 E=     -408.0916124717 steps=  330 RMS= 0.81882E-03 Markov E=    -408.0916050     t=   167074.2
Qu      42897 E=     -403.4606269840 steps=  739 RMS= 0.92443E-03 Markov E=    -408.0916125     t=   167077.3
Qu      42898 E=     -387.1833452648 steps=  810 RMS= 0.72079E-03 Markov E=    -408.0916125     t=   167080.8
Qu      42899 E=     -408.0916230654 steps=  321 RMS= 0.91333E-03 Markov E=    -408.0916125     t=   167081.7
Qu      42900 E=     -396.8021752165 steps=  594 RMS= 0.94968E-03 Markov E=    -408.0916231     t=   167084.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      42901 E=     -408.0916335981 steps=  488 RMS= 0.77213E-03 Markov E=    -408.0916231     t=   167085.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42902  did not converge
Qu      42902 E=   563080.1352759785 steps= 8581 RMS= 0.26656E-02 Markov E=    -408.0916336     t=   167134.8
Qu      42903 E=     -398.7189757411 steps=  555 RMS= 0.95615E-03 Markov E=    -408.0916336     t=   167136.9
Qu      42904 E=     -408.0916244812 steps=  377 RMS= 0.79707E-03 Markov E=    -408.0916336     t=   167138.1
Qu      42905 E=     -408.0916180880 steps=  346 RMS= 0.70835E-03 Markov E=    -408.0916245     t=   167139.1
Qu      42906 E=     -408.0916070650 steps=  383 RMS= 0.91343E-03 Markov E=    -408.0916181     t=   167140.2
Qu      42907 E=     -397.3957028039 steps=  376 RMS= 0.97526E-03 Markov E=    -408.0916071     t=   167141.3
Qu      42908 E=     -403.7439680125 steps=  491 RMS= 0.89018E-03 Markov E=    -408.0916071     t=   167143.1
Qu      42909 E=     -398.6860181660 steps=  779 RMS= 0.96985E-03 Markov E=    -408.0916071     t=   167146.4
Qu      42910 E=     -407.2163964477 steps=  425 RMS= 0.94924E-03 Markov E=    -408.0916071     t=   167147.8
Qu      42911 E=     -399.3379522918 steps= 1184 RMS= 0.94776E-03 Markov E=    -407.2163964     t=   167153.6
Qu      42912 E=     -395.7966228825 steps=  623 RMS= 0.93692E-03 Markov E=    -407.2163964     t=   167156.1
Qu      42913 E=     -404.0584301757 steps=  462 RMS= 0.78814E-03 Markov E=    -407.2163964     t=   167157.6
Qu      42914 E=     -403.4852799689 steps=  640 RMS= 0.84666E-03 Markov E=    -407.2163964     t=   167160.1
Qu      42915 E=     -404.0584115767 steps=  460 RMS= 0.98814E-03 Markov E=    -407.2163964     t=   167161.7
Qu      42916 E=     -407.2163728484 steps=  433 RMS= 0.97624E-03 Markov E=    -407.2163964     t=   167163.1
Qu      42917 E=     -391.8214563015 steps=  692 RMS= 0.96100E-03 Markov E=    -407.2163728     t=   167165.9
Qu      42918 E=     -408.0916180546 steps=  377 RMS= 0.98929E-03 Markov E=    -407.2163728     t=   167167.0
Qu      42919 E=     -400.0024391681 steps=  445 RMS= 0.91191E-03 Markov E=    -408.0916181     t=   167168.5
Qu      42920 E=     -403.7440048351 steps=  517 RMS= 0.72223E-03 Markov E=    -408.0916181     t=   167170.3
WARNING - Quench   42921  did not converge
Qu      42921 E=   612784.5957438868 steps=10000 RMS=  5.6289     Markov E=    -408.0916181     t=   167227.7
Qu      42922 E=     -402.1476608332 steps=  928 RMS= 0.85358E-03 Markov E=    -408.0916181     t=   167231.8
Qu      42923 E=     -408.1134489380 steps=  718 RMS= 0.97291E-03 Markov E=    -408.0916181     t=   167234.7
Qu      42924 E=     -403.7521378689 steps=  671 RMS= 0.65939E-03 Markov E=    -408.1134489     t=   167237.4
Qu      42925 E=     -403.7439883310 steps=  453 RMS= 0.82754E-03 Markov E=    -408.1134489     t=   167238.9
WARNING - Quench   42926  did not converge
Qu      42926 E=  1460417.0274368670 steps=10000 RMS=  1.3534     Markov E=    -408.1134489     t=   167297.1
Qu      42927 E=     -395.8588431974 steps=  579 RMS= 0.95089E-03 Markov E=    -408.1134489     t=   167299.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42928  did not converge
Qu      42928 E=   557883.7092362958 steps= 9374 RMS= 0.31368E-02 Markov E=    -408.1134489     t=   167353.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   42929  did not converge
Qu      42929 E=   563073.6907731936 steps= 6782 RMS= 0.39311E-02 Markov E=    -408.1134489     t=   167391.3
Qu      42930 E=     -393.9558817159 steps=  755 RMS= 0.96102E-03 Markov E=    -408.1134489     t=   167394.4
Qu      42931 E=     -400.5036078780 steps=  590 RMS= 0.81672E-03 Markov E=    -408.1134489     t=   167396.7
Qu      42932 E=     -408.0916258548 steps=  440 RMS= 0.96673E-03 Markov E=    -408.1134489     t=   167398.1
Qu      42933 E=     -408.0916228636 steps=  311 RMS= 0.88917E-03 Markov E=    -408.0916259     t=   167399.0
Qu      42934 E=     -403.7439979172 steps=  615 RMS= 0.94420E-03 Markov E=    -408.0916229     t=   167401.3
Qu      42935 E=     -408.0916382124 steps=  345 RMS= 0.62717E-03 Markov E=    -408.0916229     t=   167402.3
Qu      42936 E=     -403.4852420937 steps=  630 RMS= 0.85503E-03 Markov E=    -408.0916382     t=   167404.9
Qu      42937 E=     -387.3832698181 steps=  531 RMS= 0.86921E-03 Markov E=    -408.0916382     t=   167406.7
Qu      42938 E=     -403.7439592915 steps=  425 RMS= 0.97594E-03 Markov E=    -408.0916382     t=   167408.1
Qu      42939 E=     -403.7525688003 steps=  499 RMS= 0.99308E-03 Markov E=    -408.0916382     t=   167409.8
Qu      42940 E=     -408.0916189218 steps=  357 RMS= 0.96681E-03 Markov E=    -408.0916382     t=   167410.9
Qu      42941 E=     -402.5766422285 steps=  490 RMS= 0.84252E-03 Markov E=    -408.0916189     t=   167412.5
Qu      42942 E=     -408.0916253521 steps=  307 RMS= 0.99894E-03 Markov E=    -408.0916189     t=   167413.4
Qu      42943 E=     -394.8129650087 steps=  531 RMS= 0.96480E-03 Markov E=    -408.0916254     t=   167415.3
Qu      42944 E=     -403.7440078442 steps=  481 RMS= 0.92562E-03 Markov E=    -408.0916254     t=   167417.0
Qu      42945 E=     -407.2163926895 steps=  459 RMS= 0.93356E-03 Markov E=    -408.0916254     t=   167418.5
Qu      42946 E=     -396.8021854403 steps=  616 RMS= 0.84954E-03 Markov E=    -408.0916254     t=   167420.9
Qu      42947 E=     -408.0916334147 steps=  419 RMS= 0.87899E-03 Markov E=    -408.0916254     t=   167422.3
Qu      42948 E=     -408.0916177861 steps=  339 RMS= 0.94286E-03 Markov E=    -408.0916334     t=   167423.2
Qu      42949 E=     -408.0916108277 steps=  417 RMS= 0.87422E-03 Markov E=    -408.0916178     t=   167424.5
Qu      42950 E=     -408.0916123088 steps=  330 RMS= 0.99367E-03 Markov E=    -408.0916108     t=   167425.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      42951 E=     3268.8565316224 steps=  659 RMS= 0.95429E-03 Markov E=    -408.0916123     t=   167428.1
Qu      42952 E=     -408.0916199852 steps=  377 RMS= 0.78275E-03 Markov E=    -408.0916123     t=   167429.3
Qu      42953 E=     -408.0916318147 steps=  504 RMS= 0.92005E-03 Markov E=    -408.0916200     t=   167431.1
Qu      42954 E=     -408.0915997282 steps=  421 RMS= 0.99702E-03 Markov E=    -408.0916318     t=   167432.5
Qu      42955 E=     -403.7440097468 steps=  428 RMS= 0.87528E-03 Markov E=    -408.0915997     t=   167433.8
Qu      42956 E=     -400.2429430474 steps=  796 RMS= 0.95548E-03 Markov E=    -408.0915997     t=   167437.3
Qu      42957 E=     -403.4852966108 steps=  717 RMS= 0.83727E-03 Markov E=    -408.0915997     t=   167440.3
Qu      42958 E=     3329.5331996928 steps=  896 RMS= 0.99553E-03 Markov E=    -408.0915997     t=   167444.3
Qu      42959 E=     -392.1668005628 steps=  499 RMS= 0.88220E-03 Markov E=    -408.0915997     t=   167446.1
Qu      42960 E=     -395.8304888167 steps=  388 RMS= 0.98990E-03 Markov E=    -408.0915997     t=   167447.2
Qu      42961 E=     -408.0916338018 steps=  518 RMS= 0.98846E-03 Markov E=    -408.0915997     t=   167449.1
Qu      42962 E=     -408.0915936316 steps=  313 RMS= 0.87939E-03 Markov E=    -408.0916338     t=   167450.0
Qu      42963 E=     -408.0916024523 steps=  413 RMS= 0.92198E-03 Markov E=    -408.0915936     t=   167451.3
WARNING - Quench   42964  did not converge
Qu      42964 E=   971357.3348316152 steps=10000 RMS= 0.30089     Markov E=    -408.0916025     t=   167507.9
Qu      42965 E=     -385.0951993013 steps=  618 RMS= 0.99240E-03 Markov E=    -408.0916025     t=   167510.3
Qu      42966 E=     -404.5281563062 steps=  395 RMS= 0.94857E-03 Markov E=    -408.0916025     t=   167511.6
Qu      42967 E=     -384.8910034608 steps=  735 RMS= 0.88390E-03 Markov E=    -408.0916025     t=   167514.7
Qu      42968 E=     -408.0916388455 steps=  581 RMS= 0.75436E-03 Markov E=    -408.0916025     t=   167516.9
Qu      42969 E=     -403.7439743195 steps=  601 RMS= 0.97260E-03 Markov E=    -408.0916388     t=   167519.2
Qu      42970 E=     -397.0017087772 steps=  597 RMS= 0.96744E-03 Markov E=    -408.0916388     t=   167521.6
Qu      42971 E=     2102.0464598144 steps=  693 RMS= 0.78270E-03 Markov E=    -408.0916388     t=   167524.4
Qu      42972 E=     -408.0916048823 steps=  363 RMS= 0.96515E-03 Markov E=    -408.0916388     t=   167525.4
Qu      42973 E=     -403.7440038247 steps=  504 RMS= 0.92063E-03 Markov E=    -408.0916049     t=   167527.2
Qu      42974 E=     -403.7439695952 steps=  379 RMS= 0.96889E-03 Markov E=    -403.7440038     t=   167528.4
Qu      42975 E=     -403.7439754977 steps=  404 RMS= 0.85988E-03 Markov E=    -403.7439696     t=   167529.6
Qu      42976 E=     -403.7439788929 steps=  398 RMS= 0.92028E-03 Markov E=    -403.7439755     t=   167530.8
Qu      42977 E=     -403.7439967984 steps=  375 RMS= 0.69007E-03 Markov E=    -403.7439789     t=   167532.0
Qu      42978 E=     -403.7439786900 steps=  365 RMS= 0.98719E-03 Markov E=    -403.7439968     t=   167533.0
Qu      42979 E=     -403.7439996097 steps=  384 RMS= 0.64144E-03 Markov E=    -403.7439787     t=   167534.2
Qu      42980 E=     -396.7056877043 steps=  806 RMS= 0.97424E-03 Markov E=    -403.7439996     t=   167537.6
Qu      42981 E=     -392.6058936292 steps=  468 RMS= 0.80249E-03 Markov E=    -403.7439996     t=   167539.2
Qu      42982 E=     -403.7439877309 steps=  404 RMS= 0.83408E-03 Markov E=    -403.7439996     t=   167540.5
Qu      42983 E=     -391.9506173484 steps=  759 RMS= 0.96119E-03 Markov E=    -403.7439877     t=   167543.6
Qu      42984 E=     -408.0916181194 steps=  461 RMS= 0.82762E-03 Markov E=    -403.7439877     t=   167545.1
Qu      42985 E=     -403.7440046770 steps=  467 RMS= 0.98069E-03 Markov E=    -408.0916181     t=   167546.7
Qu      42986 E=     -397.3429063335 steps=  786 RMS= 0.90283E-03 Markov E=    -408.0916181     t=   167550.1
Qu      42987 E=     -391.6846782412 steps=  871 RMS= 0.90885E-03 Markov E=    -408.0916181     t=   167553.9
Qu      42988 E=     -408.0915976723 steps=  331 RMS= 0.98292E-03 Markov E=    -408.0916181     t=   167554.9
Qu      42989 E=     -408.0916162505 steps=  324 RMS= 0.98576E-03 Markov E=    -408.0915977     t=   167555.8
Qu      42990 E=     -408.0916291709 steps=  334 RMS= 0.98365E-03 Markov E=    -408.0916163     t=   167556.7
Qu      42991 E=     -403.7439944393 steps=  695 RMS= 0.92106E-03 Markov E=    -408.0916292     t=   167559.6
Qu      42992 E=     -394.6188328763 steps=  752 RMS= 0.86690E-03 Markov E=    -408.0916292     t=   167562.8
Qu      42993 E=     -381.6679708046 steps=  612 RMS= 0.76825E-03 Markov E=    -408.0916292     t=   167565.1
Qu      42994 E=   407362.3133493186 steps= 7847 RMS= 0.84223E-03 Markov E=    -408.0916292     t=   167610.3
Qu      42995 E=     -408.0916712194 steps=  608 RMS= 0.92326E-03 Markov E=    -408.0916292     t=   167612.7
Qu      42996 E=     -391.8772895667 steps=  830 RMS= 0.79548E-03 Markov E=    -408.0916712     t=   167616.3
Qu      42997 E=     -383.7597951820 steps=  735 RMS= 0.93844E-03 Markov E=    -408.0916712     t=   167619.3
Qu      42998 E=     -408.0916128639 steps=  342 RMS= 0.77400E-03 Markov E=    -408.0916712     t=   167620.3
Qu      42999 E=     -398.4749458328 steps=  715 RMS= 0.67297E-03 Markov E=    -408.0916129     t=   167623.2
Qu      43000 E=     -403.7438683561 steps=  477 RMS= 0.98579E-03 Markov E=    -408.0916129     t=   167624.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      43001 E=     -393.5429137564 steps=  406 RMS= 0.85906E-03 Markov E=    -408.0916129     t=   167626.2
Qu      43002 E=     -408.0916205049 steps=  401 RMS= 0.93961E-03 Markov E=    -408.0916129     t=   167627.4
Qu      43003 E=     -403.7440098865 steps=  500 RMS= 0.75195E-03 Markov E=    -408.0916205     t=   167629.3
Qu      43004 E=     -395.8590474943 steps=  541 RMS= 0.76053E-03 Markov E=    -408.0916205     t=   167631.3
Qu      43005 E=     -384.8055251553 steps=  630 RMS= 0.92701E-03 Markov E=    -408.0916205     t=   167633.7
Qu      43006 E=     -389.5222303618 steps=  911 RMS= 0.96752E-03 Markov E=    -408.0916205     t=   167637.8
Qu      43007 E=     -392.8256170291 steps=  571 RMS= 0.91562E-03 Markov E=    -408.0916205     t=   167639.9
Qu      43008 E=     -390.2835193871 steps=  829 RMS= 0.85040E-03 Markov E=    -408.0916205     t=   167643.6
Qu      43009 E=     -389.8859016893 steps=  895 RMS= 0.94538E-03 Markov E=    -408.0916205     t=   167647.6
Qu      43010 E=     -405.3793522410 steps=  438 RMS= 0.96618E-03 Markov E=    -408.0916205     t=   167649.0
Qu      43011 E=     -408.0915872222 steps=  336 RMS= 0.97549E-03 Markov E=    -408.0916205     t=   167650.0
Qu      43012 E=     -394.7644104283 steps=  717 RMS= 0.98663E-03 Markov E=    -408.0915872     t=   167653.0
Qu      43013 E=     -408.0916097746 steps=  596 RMS= 0.93971E-03 Markov E=    -408.0915872     t=   167655.3
Qu      43014 E=     2104.0389221301 steps=  732 RMS= 0.93571E-03 Markov E=    -408.0916098     t=   167658.3
Qu      43015 E=     -381.2411368258 steps=  658 RMS= 0.90336E-03 Markov E=    -408.0916098     t=   167660.9
Qu      43016 E=     -408.0915564117 steps=  407 RMS= 0.76339E-03 Markov E=    -408.0916098     t=   167662.2
Qu      43017 E=     -408.1129843113 steps=  837 RMS= 0.89904E-03 Markov E=    -408.0915564     t=   167665.8
Qu      43018 E=     -403.7439918634 steps=  487 RMS= 0.94133E-03 Markov E=    -408.1129843     t=   167667.5
Qu      43019 E=     -389.5716140302 steps=  603 RMS= 0.75327E-03 Markov E=    -408.1129843     t=   167669.8
Qu      43020 E=     -397.3956994410 steps=  808 RMS= 0.92239E-03 Markov E=    -408.1129843     t=   167673.3
Qu      43021 E=     -403.7435660840 steps=  568 RMS= 0.97847E-03 Markov E=    -408.1129843     t=   167675.5
Qu      43022 E=     -408.0916204402 steps=  705 RMS= 0.79158E-03 Markov E=    -408.1129843     t=   167678.4
Qu      43023 E=     -407.7219769528 steps=  730 RMS= 0.94695E-03 Markov E=    -408.0916204     t=   167681.4
Qu      43024 E=     -403.7440045570 steps=  983 RMS= 0.81086E-03 Markov E=    -407.7219770     t=   167686.0
Qu      43025 E=     -401.2556175919 steps=  450 RMS= 0.87934E-03 Markov E=    -407.7219770     t=   167687.5
Qu      43026 E=     -389.4577253772 steps=  753 RMS= 0.72721E-03 Markov E=    -407.7219770     t=   167690.6
Qu      43027 E=     -403.7439754676 steps=  478 RMS= 0.92263E-03 Markov E=    -407.7219770     t=   167692.2
Qu      43028 E=     -403.7521584812 steps=  594 RMS= 0.63965E-03 Markov E=    -407.7219770     t=   167694.5
Qu      43029 E=     -392.7079976457 steps=  608 RMS= 0.90356E-03 Markov E=    -407.7219770     t=   167696.9
Qu      43030 E=     -385.9462723173 steps=  892 RMS= 0.86911E-03 Markov E=    -407.7219770     t=   167700.9
Qu      43031 E=     -389.5370137043 steps=  769 RMS= 0.85658E-03 Markov E=    -407.7219770     t=   167704.2
Qu      43032 E=     -398.7189483866 steps=  524 RMS= 0.98808E-03 Markov E=    -407.7219770     t=   167706.1
Qu      43033 E=     -388.3352815021 steps=  781 RMS= 0.98820E-03 Markov E=    -407.7219770     t=   167709.4
Qu      43034 E=     -408.0916947323 steps=  614 RMS= 0.81675E-03 Markov E=    -407.7219770     t=   167711.8
Qu      43035 E=     -398.5534249710 steps=  545 RMS= 0.99531E-03 Markov E=    -408.0916947     t=   167713.9
Qu      43036 E=     -405.3793802770 steps=  461 RMS= 0.61785E-03 Markov E=    -408.0916947     t=   167715.4
Qu      43037 E=     -391.3182296116 steps=  839 RMS= 0.87940E-03 Markov E=    -405.3793803     t=   167719.2
Qu      43038 E=     2093.4213064861 steps=  879 RMS= 0.97005E-03 Markov E=    -405.3793803     t=   167723.1
Qu      43039 E=     -405.3793692638 steps=  649 RMS= 0.93010E-03 Markov E=    -405.3793803     t=   167725.7
Qu      43040 E=     -389.5492018899 steps=  975 RMS= 0.59160E-03 Markov E=    -405.3793693     t=   167730.1
Qu      43041 E=     -397.1504260506 steps=  666 RMS= 0.82827E-03 Markov E=    -405.3793693     t=   167732.8
Qu      43042 E=     -396.4355202173 steps=  638 RMS= 0.87152E-03 Markov E=    -405.3793693     t=   167735.3
Qu      43043 E=     -392.1487651974 steps=  697 RMS= 0.92202E-03 Markov E=    -405.3793693     t=   167738.2
Qu      43044 E=     -405.3792997266 steps=  375 RMS= 0.88951E-03 Markov E=    -405.3793693     t=   167739.3
Qu      43045 E=     -390.2164001988 steps=  943 RMS= 0.79387E-03 Markov E=    -405.3792997     t=   167743.5
Qu      43046 E=     -405.3793693810 steps=  481 RMS= 0.74578E-03 Markov E=    -405.3792997     t=   167745.1
Qu      43047 E=     -397.4518198904 steps=  578 RMS= 0.96943E-03 Markov E=    -405.3793694     t=   167747.3
Qu      43048 E=     -397.4548325054 steps=  600 RMS= 0.93746E-03 Markov E=    -405.3793694     t=   167749.6
Qu      43049 E=     -405.3793243418 steps=  329 RMS= 0.96059E-03 Markov E=    -405.3793694     t=   167750.5
Qu      43050 E=     -405.2523822540 steps=  917 RMS= 0.92874E-03 Markov E=    -405.3793243     t=   167754.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      43051 E=     -390.4555372858 steps=  676 RMS= 0.98064E-03 Markov E=    -405.2523823     t=   167757.4
Qu      43052 E=     -395.6269137507 steps=  473 RMS= 0.89757E-03 Markov E=    -405.2523823     t=   167759.0
Qu      43053 E=     -394.0395723512 steps=  550 RMS= 0.93304E-03 Markov E=    -405.2523823     t=   167760.9
Qu      43054 E=     -397.7398273212 steps=  717 RMS= 0.97772E-03 Markov E=    -405.2523823     t=   167763.3
Qu      43055 E=     -394.0392267217 steps=  359 RMS= 0.99049E-03 Markov E=    -405.2523823     t=   167764.3
Qu      43056 E=     -397.1504233606 steps=  476 RMS= 0.82441E-03 Markov E=    -405.2523823     t=   167765.7
Qu      43057 E=     -405.3793655799 steps=  408 RMS= 0.81274E-03 Markov E=    -405.2523823     t=   167766.8
Qu      43058 E=     -405.3793589418 steps=  448 RMS= 0.93454E-03 Markov E=    -405.3793656     t=   167768.1
Qu      43059 E=     -397.9700529581 steps=  878 RMS= 0.79832E-03 Markov E=    -405.3793589     t=   167771.2
Qu      43060 E=     -388.4254393601 steps=  655 RMS= 0.78339E-03 Markov E=    -405.3793589     t=   167773.4
Qu      43061 E=     -405.3793443829 steps=  345 RMS= 0.87093E-03 Markov E=    -405.3793589     t=   167774.3
Qu      43062 E=     -396.5352573951 steps=  479 RMS= 0.95710E-03 Markov E=    -405.3793444     t=   167775.8
Qu      43063 E=     -397.6271990827 steps=  594 RMS= 0.74207E-03 Markov E=    -405.3793444     t=   167777.7
Qu      43064 E=     -405.3793381841 steps=  440 RMS= 0.94157E-03 Markov E=    -405.3793444     t=   167778.9
Qu      43065 E=     -405.3793449477 steps=  487 RMS= 0.94059E-03 Markov E=    -405.3793382     t=   167780.4
Qu      43066 E=     -394.7737067103 steps=  439 RMS= 0.99940E-03 Markov E=    -405.3793449     t=   167781.6
Qu      43067 E=     -405.3792721103 steps=  419 RMS= 0.97390E-03 Markov E=    -405.3793449     t=   167782.8
Qu      43068 E=     -397.1503745761 steps=  700 RMS= 0.93015E-03 Markov E=    -405.3792721     t=   167785.2
Qu      43069 E=     -387.4078263267 steps=  512 RMS= 0.98654E-03 Markov E=    -405.3792721     t=   167786.7
Qu      43070 E=     -397.9363168640 steps=  796 RMS= 0.69655E-03 Markov E=    -405.3792721     t=   167789.5
Qu      43071 E=     -397.4547179803 steps=  631 RMS= 0.92402E-03 Markov E=    -405.3792721     t=   167791.6
Qu      43072 E=     -390.6059194378 steps=  522 RMS= 0.94792E-03 Markov E=    -405.3792721     t=   167793.2
WARNING - Quench   43073  did not converge
Qu      43073 E=  1052106.8413149500 steps=10000 RMS= 0.22111     Markov E=    -405.3792721     t=   167837.9
Qu      43074 E=     2085.8621613590 steps=  464 RMS= 0.89283E-03 Markov E=    -405.3792721     t=   167839.3
Qu      43075 E=     -405.3793375511 steps=  411 RMS= 0.96162E-03 Markov E=    -405.3792721     t=   167840.4
Qu      43076 E=     -383.1370625158 steps=  976 RMS= 0.93687E-03 Markov E=    -405.3793376     t=   167844.0
Qu      43077 E=     -405.3793571844 steps=  487 RMS= 0.71139E-03 Markov E=    -405.3793376     t=   167845.4
Qu      43078 E=     -390.3299169164 steps=  714 RMS= 0.58948E-03 Markov E=    -405.3793572     t=   167847.8
Qu      43079 E=     -391.1376058418 steps=  523 RMS= 0.64640E-03 Markov E=    -405.3793572     t=   167849.4
Qu      43080 E=     -405.3830458718 steps=  670 RMS= 0.80514E-03 Markov E=    -405.3793572     t=   167851.7
Qu      43081 E=     -397.6271827219 steps=  441 RMS= 0.72846E-03 Markov E=    -405.3830459     t=   167852.9
Qu      43082 E=     -394.3947673684 steps=  508 RMS= 0.65946E-03 Markov E=    -405.3830459     t=   167854.5
Qu      43083 E=     -397.9362785823 steps=  477 RMS= 0.99914E-03 Markov E=    -405.3830459     t=   167855.9
Qu      43084 E=     -398.2009341352 steps=  604 RMS= 0.69421E-03 Markov E=    -405.3830459     t=   167857.9
Qu      43085 E=     -397.6271226644 steps=  482 RMS= 0.97069E-03 Markov E=    -405.3830459     t=   167859.3
Qu      43086 E=     -391.7535301151 steps= 1011 RMS= 0.80495E-03 Markov E=    -405.3830459     t=   167863.0
Qu      43087 E=     -405.3793585533 steps=  327 RMS= 0.75698E-03 Markov E=    -405.3830459     t=   167863.8
Qu      43088 E=     -394.3030978846 steps=  874 RMS= 0.87035E-03 Markov E=    -405.3793586     t=   167867.0
Qu      43089 E=     -386.6523435504 steps=  725 RMS= 0.75519E-03 Markov E=    -405.3793586     t=   167869.4
Qu      43090 E=     -393.2162510910 steps=  664 RMS= 0.74635E-03 Markov E=    -405.3793586     t=   167871.6
Qu      43091 E=     -405.3793695583 steps=  448 RMS= 0.80590E-03 Markov E=    -405.3793586     t=   167872.9
Qu      43092 E=     -405.4363702326 steps=  941 RMS= 0.82867E-03 Markov E=    -405.3793696     t=   167876.3
Qu      43093 E=     -404.9153562172 steps=  402 RMS= 0.75115E-03 Markov E=    -405.4363702     t=   167877.4
Qu      43094 E=     -398.4800249145 steps=  603 RMS= 0.98155E-03 Markov E=    -404.9153562     t=   167879.4
Qu      43095 E=     -398.4801479556 steps=  459 RMS= 0.76034E-03 Markov E=    -404.9153562     t=   167880.7
Qu      43096 E=     -398.4801517123 steps=  503 RMS= 0.44630E-03 Markov E=    -404.9153562     t=   167882.2
Qu      43097 E=     -389.2615138521 steps=  895 RMS= 0.80572E-03 Markov E=    -404.9153562     t=   167885.3
Qu      43098 E=     -380.7509650946 steps=  646 RMS= 0.95894E-03 Markov E=    -404.9153562     t=   167887.4
Qu      43099 E=     -398.1504162893 steps=  443 RMS= 0.92308E-03 Markov E=    -404.9153562     t=   167888.7
Qu      43100 E=     -386.0116466690 steps=  770 RMS= 0.94280E-03 Markov E=    -404.9153562     t=   167891.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      43101 E=     -389.3076209533 steps=  863 RMS= 0.83592E-03 Markov E=    -404.9153562     t=   167894.5
Qu      43102 E=     -404.9153675886 steps=  339 RMS= 0.98020E-03 Markov E=    -404.9153562     t=   167895.3
Qu      43103 E=     -393.1316675454 steps=  956 RMS= 0.63242E-03 Markov E=    -404.9153676     t=   167898.9
Qu      43104 E=     -341.5399214151 steps=  952 RMS= 0.76579E-03 Markov E=    -404.9153676     t=   167902.2
Qu      43105 E=     -398.4801498473 steps=  614 RMS= 0.91592E-03 Markov E=    -404.9153676     t=   167904.2
Qu      43106 E=     -396.9874520739 steps=  508 RMS= 0.97571E-03 Markov E=    -404.9153676     t=   167905.8
Qu      43107 E=     -404.9153878356 steps=  289 RMS= 0.82539E-03 Markov E=    -404.9153676     t=   167906.5
Qu      43108 E=     -398.1504930545 steps=  481 RMS= 0.82579E-03 Markov E=    -404.9153878     t=   167907.9
Qu      43109 E=     -398.4801269454 steps=  558 RMS= 0.94004E-03 Markov E=    -404.9153878     t=   167909.7
Qu      43110 E=     -393.5474784360 steps=  446 RMS= 0.61707E-03 Markov E=    -404.9153878     t=   167910.9
Qu      43111 E=     -398.4801330054 steps=  429 RMS= 0.98462E-03 Markov E=    -404.9153878     t=   167912.1
Qu      43112 E=     -401.8017865302 steps=  704 RMS= 0.78116E-03 Markov E=    -404.9153878     t=   167914.5
Qu      43113 E=     -391.5197034463 steps=  492 RMS= 0.93190E-03 Markov E=    -404.9153878     t=   167916.0
Qu      43114 E=   160037.8044574525 steps= 4371 RMS= 0.89741E-03 Markov E=    -404.9153878     t=   167935.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43115  did not converge
Qu      43115 E=   971906.5571747206 steps= 7595 RMS= 0.29726E-02 Markov E=    -404.9153878     t=   167968.8
Qu      43116 E=     -398.4801401822 steps=  579 RMS= 0.80090E-03 Markov E=    -404.9153878     t=   167970.7
Qu      43117 E=     -404.9153608334 steps=  300 RMS= 0.96926E-03 Markov E=    -404.9153878     t=   167971.4
Qu      43118 E=     -382.8234604919 steps=  859 RMS= 0.84829E-03 Markov E=    -404.9153608     t=   167974.4
Qu      43119 E=     -391.4083875101 steps=  401 RMS= 0.70740E-03 Markov E=    -404.9153608     t=   167975.5
Qu      43120 E=     -392.3809955642 steps=  791 RMS= 0.91827E-03 Markov E=    -404.9153608     t=   167978.3
Qu      43121 E=     -387.3262454987 steps=  655 RMS= 0.96835E-03 Markov E=    -404.9153608     t=   167980.5
Qu      43122 E=     -390.1011206700 steps=  679 RMS= 0.90748E-03 Markov E=    -404.9153608     t=   167982.7
Qu      43123 E=     -392.7878565860 steps=  831 RMS= 0.90899E-03 Markov E=    -404.9153608     t=   167985.6
Qu      43124 E=     -404.9153942245 steps=  420 RMS= 0.95997E-03 Markov E=    -404.9153608     t=   167986.8
Qu      43125 E=     -404.9154116483 steps=  347 RMS= 0.64997E-03 Markov E=    -404.9153942     t=   167987.7
Qu      43126 E=     -398.4801467646 steps=  619 RMS= 0.89158E-03 Markov E=    -404.9154116     t=   167989.8
Qu      43127 E=     -390.6438356220 steps=  795 RMS= 0.93073E-03 Markov E=    -404.9154116     t=   167992.5
Qu      43128 E=     -398.4801451266 steps=  636 RMS= 0.94617E-03 Markov E=    -404.9154116     t=   167994.6
Qu      43129 E=     -404.9154036266 steps=  406 RMS= 0.79984E-03 Markov E=    -404.9154116     t=   167995.7
Qu      43130 E=     2967.1081120874 steps=  652 RMS= 0.49315E-03 Markov E=    -404.9154036     t=   167997.9
Qu      43131 E=     -385.5530456230 steps=  699 RMS= 0.95243E-03 Markov E=    -404.9154036     t=   168000.3
Qu      43132 E=     -404.9154089727 steps=  360 RMS= 0.90356E-03 Markov E=    -404.9154036     t=   168001.2
Qu      43133 E=     -404.9153823994 steps=  331 RMS= 0.84962E-03 Markov E=    -404.9154090     t=   168002.1
Qu      43134 E=     -404.9153714737 steps=  362 RMS= 0.95327E-03 Markov E=    -404.9153824     t=   168003.0
Qu      43135 E=     -398.4801184391 steps=  415 RMS= 0.97168E-03 Markov E=    -404.9153715     t=   168004.1
Qu      43136 E=     -404.9153718574 steps=  459 RMS= 0.74327E-03 Markov E=    -404.9153715     t=   168005.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43137  did not converge
Qu      43137 E=     -391.6352072904 steps=  986 RMS= 0.25301E-02 Markov E=    -404.9153719     t=   168009.2
Qu      43138 E=     -391.5748597192 steps=  990 RMS= 0.97274E-03 Markov E=    -404.9153719     t=   168012.8
Qu      43139 E=     -398.4800294607 steps=  687 RMS= 0.69459E-03 Markov E=    -404.9153719     t=   168015.2
Qu      43140 E=     -398.4800108674 steps=  732 RMS= 0.84790E-03 Markov E=    -404.9153719     t=   168017.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43141  did not converge
Qu      43141 E=  1644854.5891229810 steps= 5963 RMS= 0.21100E-01 Markov E=    -404.9153719     t=   168044.2
Qu      43142 E=     -398.4800924457 steps=  791 RMS= 0.74957E-03 Markov E=    -404.9153719     t=   168047.0
Qu      43143 E=     -389.3597062719 steps=  675 RMS= 0.89204E-03 Markov E=    -404.9153719     t=   168049.3
Qu      43144 E=     -398.5148531700 steps=  794 RMS= 0.85620E-03 Markov E=    -404.9153719     t=   168052.0
WARNING - Quench   43145  did not converge
Qu      43145 E=  1014871.5786735170 steps=10000 RMS=  1.8633     Markov E=    -404.9153719     t=   168096.1
Qu      43146 E=     -404.9153931662 steps=  353 RMS= 0.89671E-03 Markov E=    -404.9153719     t=   168097.0
Qu      43147 E=     -390.3345564090 steps=  629 RMS= 0.92561E-03 Markov E=    -404.9153932     t=   168099.0
Qu      43148 E=     -398.5176335473 steps=  897 RMS= 0.81248E-03 Markov E=    -404.9153932     t=   168102.2
Qu      43149 E=     -398.4801441418 steps=  639 RMS= 0.64947E-03 Markov E=    -404.9153932     t=   168104.3
Qu      43150 E=     -404.9153747534 steps=  321 RMS= 0.98836E-03 Markov E=    -404.9153932     t=   168105.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      43151 E=     -395.0885042681 steps=  388 RMS= 0.95383E-03 Markov E=    -404.9153748     t=   168106.2
Qu      43152 E=     -398.4801229375 steps=  402 RMS= 0.94144E-03 Markov E=    -404.9153748     t=   168107.3
Qu      43153 E=     -404.9154058319 steps=  369 RMS= 0.86168E-03 Markov E=    -404.9153748     t=   168108.3
Qu      43154 E=     -404.9153799272 steps=  332 RMS= 0.95819E-03 Markov E=    -404.9154058     t=   168109.1
Qu      43155 E=     -404.9153737634 steps=  337 RMS= 0.90679E-03 Markov E=    -404.9153799     t=   168110.0
Qu      43156 E=     -404.9154030259 steps=  343 RMS= 0.90195E-03 Markov E=    -404.9153738     t=   168110.8
Qu      43157 E=     -399.1221354139 steps=  743 RMS= 0.91497E-03 Markov E=    -404.9154030     t=   168113.4
Qu      43158 E=     -398.5086544123 steps=  622 RMS= 0.89264E-03 Markov E=    -404.9154030     t=   168115.4
Qu      43159 E=     -390.3345956714 steps=  589 RMS= 0.75432E-03 Markov E=    -404.9154030     t=   168117.2
Qu      43160 E=     -404.9154128710 steps=  447 RMS= 0.95556E-03 Markov E=    -404.9154030     t=   168118.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43161  did not converge
Qu      43161 E=  1740587.0915158650 steps= 6273 RMS= 0.18039E-01 Markov E=    -404.9154129     t=   168146.5
Qu      43162 E=     -398.4801494726 steps=  650 RMS= 0.80031E-03 Markov E=    -404.9154129     t=   168148.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43163  did not converge
Qu      43163 E=   407368.8870272665 steps= 4957 RMS= 0.52260E-02 Markov E=    -404.9154129     t=   168171.0
Qu      43164 E=     -403.6970780606 steps=  465 RMS= 0.95993E-03 Markov E=    -404.9154129     t=   168172.3
Qu      43165 E=     -404.9153927816 steps=  315 RMS= 0.83939E-03 Markov E=    -404.9154129     t=   168173.1
Qu      43166 E=     -396.9874626180 steps=  425 RMS= 0.96674E-03 Markov E=    -404.9153928     t=   168174.3
Qu      43167 E=     -370.4211307081 steps=  710 RMS= 0.65858E-03 Markov E=    -404.9153928     t=   168176.7
Qu      43168 E=     -398.4801456620 steps=  444 RMS= 0.79594E-03 Markov E=    -404.9153928     t=   168177.9
Qu      43169 E=     -395.0885340960 steps=  512 RMS= 0.99438E-03 Markov E=    -404.9153928     t=   168179.5
Qu      43170 E=     -392.8986971731 steps=  515 RMS= 0.84888E-03 Markov E=    -404.9153928     t=   168181.0
Qu      43171 E=     -404.7785684372 steps=  425 RMS= 0.90860E-03 Markov E=    -404.9153928     t=   168182.2
Qu      43172 E=     -404.7785738237 steps=  372 RMS= 0.99760E-03 Markov E=    -404.7785684     t=   168183.2
Qu      43173 E=     -396.8979809195 steps=  637 RMS= 0.84655E-03 Markov E=    -404.7785738     t=   168185.3
Qu      43174 E=     -396.8977302434 steps=  573 RMS= 0.83830E-03 Markov E=    -404.7785738     t=   168187.1
Qu      43175 E=     -404.7785588418 steps=  361 RMS= 0.95977E-03 Markov E=    -404.7785738     t=   168188.0
Qu      43176 E=     -391.3516856126 steps=  955 RMS= 0.73092E-03 Markov E=    -404.7785588     t=   168191.4
Qu      43177 E=     -403.1571721447 steps=  365 RMS= 0.88498E-03 Markov E=    -404.7785588     t=   168192.3
WARNING - Quench   43178  did not converge
Qu      43178 E=   971911.0413418829 steps=10000 RMS= 0.12868     Markov E=    -403.1571721     t=   168236.8
Qu      43179 E=     -403.1571603576 steps=  393 RMS= 0.98416E-03 Markov E=    -403.1571721     t=   168237.9
Qu      43180 E=     -391.2777921183 steps=  686 RMS= 0.92451E-03 Markov E=    -403.1571604     t=   168240.1
Qu      43181 E=     -396.5659616496 steps=  775 RMS= 0.61625E-03 Markov E=    -403.1571604     t=   168242.8
Qu      43182 E=     -394.4424698219 steps=  446 RMS= 0.92767E-03 Markov E=    -403.1571604     t=   168244.1
Qu      43183 E=     -403.0769258266 steps=  383 RMS= 0.95539E-03 Markov E=    -403.1571604     t=   168245.1
Qu      43184 E=     -403.0769095562 steps=  402 RMS= 0.98475E-03 Markov E=    -403.0769258     t=   168246.2
Qu      43185 E=     -396.9155456027 steps=  505 RMS= 0.93614E-03 Markov E=    -403.0769096     t=   168247.8
Qu      43186 E=     -396.9154952451 steps=  411 RMS= 0.87881E-03 Markov E=    -403.0769096     t=   168248.9
Qu      43187 E=     -396.5651512685 steps=  822 RMS= 0.99715E-03 Markov E=    -403.0769096     t=   168251.9
Qu      43188 E=     -403.0768971000 steps=  771 RMS= 0.97340E-03 Markov E=    -403.0769096     t=   168254.5
Qu      43189 E=     -403.0769169976 steps=  748 RMS= 0.88590E-03 Markov E=    -403.0768971     t=   168257.2
Qu      43190 E=     -403.0769522425 steps=  493 RMS= 0.92418E-03 Markov E=    -403.0769170     t=   168258.6
Qu      43191 E=     -392.4648091879 steps=  722 RMS= 0.83267E-03 Markov E=    -403.0769522     t=   168261.1
Qu      43192 E=     -393.6626797856 steps=  650 RMS= 0.85949E-03 Markov E=    -403.0769522     t=   168263.3
Qu      43193 E=     -396.1014866819 steps=  427 RMS= 0.98092E-03 Markov E=    -403.0769522     t=   168264.5
Qu      43194 E=     -403.0769446280 steps=  349 RMS= 0.78281E-03 Markov E=    -403.0769522     t=   168265.4
Qu      43195 E=     -390.2130813576 steps=  674 RMS= 0.90548E-03 Markov E=    -403.0769446     t=   168267.7
Qu      43196 E=     -405.4627122076 steps=  335 RMS= 0.96537E-03 Markov E=    -403.0769446     t=   168268.5
Qu      43197 E=     -402.0469369656 steps=  410 RMS= 0.93773E-03 Markov E=    -405.4627122     t=   168269.7
Qu      43198 E=     -395.0662074346 steps=  609 RMS= 0.80646E-03 Markov E=    -405.4627122     t=   168271.7
Qu      43199 E=     -405.4627778885 steps=  372 RMS= 0.82801E-03 Markov E=    -405.4627122     t=   168272.7
Qu      43200 E=     -400.6824766178 steps=  626 RMS= 0.88432E-03 Markov E=    -405.4627779     t=   168274.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      43201 E=     2094.9377670539 steps=  656 RMS= 0.98116E-03 Markov E=    -405.4627779     t=   168276.9
Qu      43202 E=     2089.2880223331 steps=  914 RMS= 0.96585E-03 Markov E=    -405.4627779     t=   168280.2
Qu      43203 E=     -397.9278599795 steps=  707 RMS= 0.97751E-03 Markov E=    -405.4627779     t=   168282.6
Qu      43204 E=     -405.4627878666 steps=  338 RMS= 0.90016E-03 Markov E=    -405.4627779     t=   168283.5
Qu      43205 E=     -405.4627845068 steps=  438 RMS= 0.86722E-03 Markov E=    -405.4627879     t=   168284.7
Qu      43206 E=     -402.0469355005 steps=  419 RMS= 0.98926E-03 Markov E=    -405.4627845     t=   168285.9
Qu      43207 E=     -387.7838800242 steps=  743 RMS= 0.90135E-03 Markov E=    -405.4627845     t=   168288.4
Qu      43208 E=     -394.9043061736 steps=  578 RMS= 0.82271E-03 Markov E=    -405.4627845     t=   168290.3
Qu      43209 E=     -394.2808739644 steps=  485 RMS= 0.84387E-03 Markov E=    -405.4627845     t=   168291.7
Qu      43210 E=     -405.4627772164 steps=  370 RMS= 0.87798E-03 Markov E=    -405.4627845     t=   168292.7
Qu      43211 E=     -401.8623427616 steps=  351 RMS= 0.90824E-03 Markov E=    -405.4627772     t=   168293.7
Qu      43212 E=     -384.0017945691 steps=  785 RMS= 0.92383E-03 Markov E=    -405.4627772     t=   168296.4
Qu      43213 E=     -398.1758667671 steps=  526 RMS= 0.95300E-03 Markov E=    -405.4627772     t=   168298.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43214  did not converge
Qu      43214 E=   418582.1712141734 steps= 6469 RMS= 0.43534E-02 Markov E=    -405.4627772     t=   168327.0
Qu      43215 E=     -405.4629982988 steps=  460 RMS= 0.92681E-03 Markov E=    -405.4627772     t=   168328.3
Qu      43216 E=     -396.9389293217 steps=  681 RMS= 0.84477E-03 Markov E=    -405.4629983     t=   168330.6
Qu      43217 E=     -405.4627644807 steps=  311 RMS= 0.80812E-03 Markov E=    -405.4629983     t=   168331.3
Qu      43218 E=     -394.3448812153 steps=  918 RMS= 0.74316E-03 Markov E=    -405.4627645     t=   168334.6
Qu      43219 E=     -397.9169422481 steps=  533 RMS= 0.87356E-03 Markov E=    -405.4627645     t=   168336.3
Qu      43220 E=     -402.0568847224 steps=  462 RMS= 0.93034E-03 Markov E=    -405.4627645     t=   168337.7
Qu      43221 E=     -398.1757728549 steps=  667 RMS= 0.95293E-03 Markov E=    -405.4627645     t=   168339.9
Qu      43222 E=     -397.9169347792 steps=  536 RMS= 0.79481E-03 Markov E=    -405.4627645     t=   168341.6
Qu      43223 E=     -400.1185453439 steps=  334 RMS= 0.77390E-03 Markov E=    -405.4627645     t=   168342.4
Qu      43224 E=     -396.9617474123 steps=  423 RMS= 0.98713E-03 Markov E=    -405.4627645     t=   168343.6
Qu      43225 E=     -402.0469188009 steps=  471 RMS= 0.93922E-03 Markov E=    -405.4627645     t=   168345.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43226  did not converge
Qu      43226 E=   418582.1711709577 steps= 6805 RMS= 0.57326E-02 Markov E=    -405.4627645     t=   168375.3
Qu      43227 E=     -398.1839260356 steps=  728 RMS= 0.97116E-03 Markov E=    -405.4627645     t=   168377.8
Qu      43228 E=     -401.0679022344 steps=  660 RMS= 0.89079E-03 Markov E=    -405.4627645     t=   168380.0
Qu      43229 E=     -400.3262181884 steps=  483 RMS= 0.79633E-03 Markov E=    -405.4627645     t=   168381.4
Qu      43230 E=     -405.4627704840 steps=  406 RMS= 0.94874E-03 Markov E=    -405.4627645     t=   168382.5
Qu      43231 E=     -385.0960756885 steps=  719 RMS= 0.97728E-03 Markov E=    -405.4627705     t=   168384.9
Qu      43232 E=     -390.9239194560 steps=  693 RMS= 0.88111E-03 Markov E=    -405.4627705     t=   168387.3
Qu      43233 E=     -405.4627747161 steps=  343 RMS= 0.91810E-03 Markov E=    -405.4627705     t=   168388.2
Qu      43234 E=     -405.4627827928 steps=  357 RMS= 0.80937E-03 Markov E=    -405.4627747     t=   168389.1
Qu      43235 E=     -405.4627607838 steps=  313 RMS= 0.83950E-03 Markov E=    -405.4627828     t=   168389.9
Qu      43236 E=     -394.5239671097 steps=  718 RMS= 0.91598E-03 Markov E=    -405.4627608     t=   168392.4
Qu      43237 E=     -401.7113408936 steps=  451 RMS= 0.83809E-03 Markov E=    -405.4627608     t=   168393.7
WARNING - Quench   43238  did not converge
Qu      43238 E=   912838.4558539795 steps=10000 RMS=  1.3577     Markov E=    -401.7113409     t=   168438.1
Qu      43239 E=     -401.3042428493 steps=  359 RMS= 0.99596E-03 Markov E=    -401.7113409     t=   168439.1
Qu      43240 E=     -395.5976785316 steps=  907 RMS= 0.91071E-03 Markov E=    -401.3042428     t=   168442.4
Qu      43241 E=     -393.5369009790 steps=  801 RMS= 0.95320E-03 Markov E=    -395.5976785     t=   168445.1
Qu      43242 E=     -390.4871493712 steps=  500 RMS= 0.79964E-03 Markov E=    -395.5976785     t=   168446.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43243  did not converge
Qu      43243 E=     -389.3733216400 steps=  990 RMS= 0.33833E-02 Markov E=    -395.5976785     t=   168450.3
Qu      43244 E=     -394.0852757070 steps=  728 RMS= 0.84607E-03 Markov E=    -395.5976785     t=   168452.8
Qu      43245 E=     -389.3725962102 steps=  980 RMS= 0.85337E-03 Markov E=    -395.5976785     t=   168456.4
Qu      43246 E=     -385.1030761463 steps=  608 RMS= 0.89208E-03 Markov E=    -395.5976785     t=   168458.3
Qu      43247 E=     -395.5976836285 steps=  481 RMS= 0.96626E-03 Markov E=    -395.5976785     t=   168459.7
Qu      43248 E=     -395.5976762798 steps=  785 RMS= 0.78614E-03 Markov E=    -395.5976836     t=   168462.4
Qu      43249 E=     -389.5307429187 steps=  881 RMS= 0.92409E-03 Markov E=    -395.5976763     t=   168465.5
Qu      43250 E=     -394.2444144946 steps=  449 RMS= 0.92808E-03 Markov E=    -395.5976763     t=   168466.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      43251 E=     -395.5976720206 steps=  417 RMS= 0.79462E-03 Markov E=    -395.5976763     t=   168467.9
Qu      43252 E=     -394.3994194760 steps=  454 RMS= 0.99103E-03 Markov E=    -395.5976720     t=   168469.2
Qu      43253 E=     -395.2028000271 steps= 1021 RMS= 0.89423E-03 Markov E=    -394.3994195     t=   168472.9
Qu      43254 E=     -383.1659847852 steps=  937 RMS= 0.84569E-03 Markov E=    -395.2028000     t=   168476.3
Qu      43255 E=     -390.6141959698 steps=  913 RMS= 0.98371E-03 Markov E=    -395.2028000     t=   168479.5
Qu      43256 E=     -395.2027686671 steps=  415 RMS= 0.95228E-03 Markov E=    -395.2028000     t=   168480.6
Qu      43257 E=     -385.5193848499 steps=  419 RMS= 0.94452E-03 Markov E=    -395.2027687     t=   168481.7
Qu      43258 E=     -393.6245247921 steps=  583 RMS= 0.82131E-03 Markov E=    -395.2027687     t=   168483.5
Qu      43259 E=     -395.2027834771 steps=  561 RMS= 0.95796E-03 Markov E=    -395.2027687     t=   168485.2
Qu      43260 E=     -389.0513633527 steps=  413 RMS= 0.96953E-03 Markov E=    -395.2027835     t=   168486.3
Qu      43261 E=     -394.9443483884 steps=  777 RMS= 0.71198E-03 Markov E=    -395.2027835     t=   168489.0
Qu      43262 E=     -394.9443759890 steps=  529 RMS= 0.72375E-03 Markov E=    -394.9443484     t=   168490.6
Qu      43263 E=     -394.9443766278 steps=  448 RMS= 0.84534E-03 Markov E=    -394.9443760     t=   168491.8
Qu      43264 E=     -393.6244793120 steps=  466 RMS= 0.86890E-03 Markov E=    -394.9443766     t=   168493.1
Qu      43265 E=     -389.3716924211 steps=  453 RMS= 0.94989E-03 Markov E=    -393.6244793     t=   168494.4
Qu      43266 E=     -385.1024233003 steps=  498 RMS= 0.88512E-03 Markov E=    -393.6244793     t=   168495.8
Qu      43267 E=     -385.1025631512 steps=  469 RMS= 0.77028E-03 Markov E=    -393.6244793     t=   168497.1
Qu      43268 E=     -394.9443785533 steps=  645 RMS= 0.92335E-03 Markov E=    -393.6244793     t=   168499.2
Qu      43269 E=     -393.9796953214 steps=  695 RMS= 0.78377E-03 Markov E=    -394.9443786     t=   168501.5
Qu      43270 E=     -388.5496532694 steps=  429 RMS= 0.74053E-03 Markov E=    -394.9443786     t=   168502.6
Qu      43271 E=     -381.1472328512 steps=  657 RMS= 0.65777E-03 Markov E=    -394.9443786     t=   168504.7
Qu      43272 E=     -394.9443124159 steps=  567 RMS= 0.91191E-03 Markov E=    -394.9443786     t=   168506.4
Qu      43273 E=     -394.1289484034 steps=  831 RMS= 0.96783E-03 Markov E=    -394.9443124     t=   168509.2
Qu      43274 E=     -395.2027879393 steps=  497 RMS= 0.92556E-03 Markov E=    -394.1289484     t=   168510.6
Qu      43275 E=     -395.2027924016 steps=  457 RMS= 0.82031E-03 Markov E=    -395.2027879     t=   168511.9
Qu      43276 E=     -383.7114925974 steps=  569 RMS= 0.99805E-03 Markov E=    -395.2027924     t=   168513.6
Qu      43277 E=     -386.8551765440 steps=  620 RMS= 0.91611E-03 Markov E=    -395.2027924     t=   168515.6
Qu      43278 E=     -395.2025144916 steps=  471 RMS= 0.95106E-03 Markov E=    -395.2027924     t=   168516.9
Qu      43279 E=     -388.5938436938 steps=  692 RMS= 0.79766E-03 Markov E=    -395.2025145     t=   168519.1
Qu      43280 E=     -390.3082086715 steps=  695 RMS= 0.92610E-03 Markov E=    -388.5938437     t=   168521.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43281  did not converge
Qu      43281 E=     -388.4722545740 steps=  988 RMS= 0.40404E-01 Markov E=    -390.3082087     t=   168524.8
Qu      43282 E=     -388.5938562925 steps=  597 RMS= 0.62527E-03 Markov E=    -388.4722546     t=   168526.6
Qu      43283 E=     -388.5938159506 steps=  633 RMS= 0.96468E-03 Markov E=    -388.5938563     t=   168528.6
Qu      43284 E=     -388.5936926722 steps=  719 RMS= 0.83100E-03 Markov E=    -388.5938160     t=   168530.9
Qu      43285 E=     -388.5938190847 steps=  620 RMS= 0.56620E-03 Markov E=    -388.5936927     t=   168532.8
Qu      43286 E=     -388.5937964835 steps=  603 RMS= 0.94556E-03 Markov E=    -388.5938191     t=   168534.7
Qu      43287 E=     -388.5939236665 steps=  552 RMS= 0.73520E-03 Markov E=    -388.5937965     t=   168536.3
Qu      43288 E=     -388.5938851640 steps=  570 RMS= 0.95560E-03 Markov E=    -388.5939237     t=   168538.0
Qu      43289 E=     -388.5939196756 steps=  450 RMS= 0.83754E-03 Markov E=    -388.5938852     t=   168539.2
Qu      43290 E=     -379.0430742292 steps=  699 RMS= 0.89326E-03 Markov E=    -388.5939197     t=   168541.6
Qu      43291 E=     -388.5938529555 steps=  555 RMS= 0.74533E-03 Markov E=    -388.5939197     t=   168543.2
Qu      43292 E=     -388.5938474061 steps=  336 RMS= 0.87810E-03 Markov E=    -388.5938530     t=   168544.0
Qu      43293 E=     -390.3952679217 steps=  770 RMS= 0.96585E-03 Markov E=    -388.5938474     t=   168546.6
Qu      43294 E=     -396.2827823996 steps= 1147 RMS= 0.86645E-03 Markov E=    -390.3952679     t=   168551.0
Qu      43295 E=     -385.3711910429 steps=  831 RMS= 0.58367E-03 Markov E=    -396.2827824     t=   168553.9
Qu      43296 E=     -389.5071868047 steps=  807 RMS= 0.70298E-03 Markov E=    -396.2827824     t=   168556.7
Qu      43297 E=     -396.2827668835 steps=  386 RMS= 0.90970E-03 Markov E=    -396.2827824     t=   168557.7
Qu      43298 E=     -398.8345821900 steps=  606 RMS= 0.88188E-03 Markov E=    -396.2827669     t=   168559.6
Qu      43299 E=     -397.2315817477 steps=  488 RMS= 0.99775E-03 Markov E=    -398.8345822     t=   168561.0
Qu      43300 E=     -378.5153675602 steps=  647 RMS= 0.84863E-03 Markov E=    -397.2315817     t=   168563.1
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      43301 E=     -397.2315683721 steps=  533 RMS= 0.80292E-03 Markov E=    -397.2315817     t=   168564.8
Qu      43302 E=     -397.0155683203 steps=  425 RMS= 0.99180E-03 Markov E=    -397.2315684     t=   168566.0
Qu      43303 E=     -398.8345796191 steps=  491 RMS= 0.86255E-03 Markov E=    -397.0155683     t=   168567.4
Qu      43304 E=     -397.2315342152 steps=  508 RMS= 0.98796E-03 Markov E=    -398.8345796     t=   168568.9
Qu      43305 E=     -397.2314914745 steps=  467 RMS= 0.98828E-03 Markov E=    -398.8345796     t=   168570.3
Qu      43306 E=     -379.9306515912 steps=  599 RMS= 0.92796E-03 Markov E=    -398.8345796     t=   168572.2
Qu      43307 E=     -391.6857065105 steps= 1119 RMS= 0.61645E-03 Markov E=    -398.8345796     t=   168576.4
Qu      43308 E=     -384.8462635808 steps=  440 RMS= 0.77873E-03 Markov E=    -398.8345796     t=   168577.6
Qu      43309 E=     -396.1696095865 steps=  756 RMS= 0.98562E-03 Markov E=    -398.8345796     t=   168580.2
Qu      43310 E=     -380.3408877164 steps=  686 RMS= 0.86480E-03 Markov E=    -398.8345796     t=   168582.4
Qu      43311 E=     -389.9022925761 steps=  473 RMS= 0.93541E-03 Markov E=    -398.8345796     t=   168583.8
Qu      43312 E=     -388.2156494215 steps= 1281 RMS= 0.88855E-03 Markov E=    -398.8345796     t=   168588.5
Qu      43313 E=     -397.2315705588 steps=  525 RMS= 0.84640E-03 Markov E=    -398.8345796     t=   168590.1
Qu      43314 E=     -397.0155832289 steps=  640 RMS= 0.95029E-03 Markov E=    -398.8345796     t=   168592.1
Qu      43315 E=     -397.2315776629 steps=  530 RMS= 0.87657E-03 Markov E=    -398.8345796     t=   168593.7
Qu      43316 E=     -386.1213296991 steps=  712 RMS= 0.77596E-03 Markov E=    -398.8345796     t=   168596.1
Qu      43317 E=     -397.0155751812 steps=  409 RMS= 0.86630E-03 Markov E=    -398.8345796     t=   168597.2
Qu      43318 E=     -392.2208722094 steps=  826 RMS= 0.83262E-03 Markov E=    -398.8345796     t=   168600.0
Qu      43319 E=     -394.6860639723 steps=  427 RMS= 0.86671E-03 Markov E=    -398.8345796     t=   168601.2
Qu      43320 E=     -391.3225781249 steps=  447 RMS= 0.88994E-03 Markov E=    -398.8345796     t=   168602.4
Qu      43321 E=     -389.1846855352 steps=  712 RMS= 0.91258E-03 Markov E=    -398.8345796     t=   168604.7
Qu      43322 E=     -386.1956950114 steps=  679 RMS= 0.95363E-03 Markov E=    -398.8345796     t=   168606.9
Qu      43323 E=     -393.4070670146 steps=  850 RMS= 0.79925E-03 Markov E=    -398.8345796     t=   168609.9
Qu      43324 E=     -397.2315691875 steps=  699 RMS= 0.98798E-03 Markov E=    -398.8345796     t=   168612.2
Qu      43325 E=     -397.2315870819 steps=  576 RMS= 0.90445E-03 Markov E=    -398.8345796     t=   168614.1
Qu      43326 E=     -391.8414480354 steps=  533 RMS= 0.80700E-03 Markov E=    -397.2315871     t=   168615.7
Qu      43327 E=     -394.6860392280 steps=  397 RMS= 0.97314E-03 Markov E=    -397.2315871     t=   168616.7
Qu      43328 E=     -380.8841554309 steps=  505 RMS= 0.79834E-03 Markov E=    -397.2315871     t=   168618.2
Qu      43329 E=     -397.2315667090 steps=  373 RMS= 0.79260E-03 Markov E=    -397.2315871     t=   168619.2
Qu      43330 E=     -397.2315696192 steps=  607 RMS= 0.91386E-03 Markov E=    -397.2315667     t=   168621.1
Qu      43331 E=     -395.5856077123 steps=  601 RMS= 0.80677E-03 Markov E=    -397.2315696     t=   168623.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43332  did not converge
Qu      43332 E=     5688.1405195721 steps=  102 RMS=  16864.     Markov E=    -395.5856077     t=   168623.9
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle65.881 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      43333 E=     -390.4145904364 steps=  462 RMS= 0.93404E-03 Markov E=    -395.5856077     t=   168625.2
Qu      43334 E=     -398.8346029521 steps=  551 RMS= 0.92273E-03 Markov E=    -395.5856077     t=   168626.9
Qu      43335 E=     -394.6860761122 steps=  662 RMS= 0.90219E-03 Markov E=    -398.8346030     t=   168629.0
Qu      43336 E=     -383.3393473856 steps=  651 RMS= 0.95082E-03 Markov E=    -398.8346030     t=   168631.2
Qu      43337 E=     -382.3258271736 steps=  699 RMS= 0.93725E-03 Markov E=    -398.8346030     t=   168633.5
Qu      43338 E=     -383.5245161250 steps= 1040 RMS= 0.65749E-03 Markov E=    -398.8346030     t=   168637.3
Qu      43339 E=     -397.2315117995 steps=  491 RMS= 0.91283E-03 Markov E=    -398.8346030     t=   168638.7
Qu      43340 E=     -383.3394525280 steps=  712 RMS= 0.86146E-03 Markov E=    -397.2315118     t=   168641.1
Qu      43341 E=     -397.2315330352 steps=  536 RMS= 0.98140E-03 Markov E=    -397.2315118     t=   168642.7
Qu      43342 E=     2975.9111938480 steps=  622 RMS= 0.98336E-03 Markov E=    -397.2315330     t=   168644.7
Qu      43343 E=     -389.1847737170 steps=  753 RMS= 0.91823E-03 Markov E=    -397.2315330     t=   168647.2
Qu      43344 E=     -386.1576109401 steps=  716 RMS= 0.70476E-03 Markov E=    -397.2315330     t=   168649.6
Qu      43345 E=     -397.2315621015 steps=  419 RMS= 0.96176E-03 Markov E=    -397.2315330     t=   168650.7
WARNING - Quench   43346  did not converge
Qu      43346 E=   404333.6621235673 steps=10000 RMS=  3.4703     Markov E=    -397.2315621     t=   168693.6
Qu      43347 E=     -398.8345647490 steps=  359 RMS= 0.94118E-03 Markov E=    -397.2315621     t=   168694.5
Qu      43348 E=     -391.3227318468 steps=  547 RMS= 0.95483E-03 Markov E=    -398.8345647     t=   168696.1
Qu      43349 E=     -391.3226976966 steps=  422 RMS= 0.67448E-03 Markov E=    -398.8345647     t=   168697.3
Qu      43350 E=     -398.8345765744 steps=  349 RMS= 0.82560E-03 Markov E=    -398.8345647     t=   168698.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      43351 E=     -398.8345314666 steps=  392 RMS= 0.84634E-03 Markov E=    -398.8345766     t=   168699.2
Qu      43352 E=     -384.4209348245 steps=  972 RMS= 0.78600E-03 Markov E=    -398.8345315     t=   168702.6
Qu      43353 E=     -388.3315718699 steps=  578 RMS= 0.79729E-03 Markov E=    -398.8345315     t=   168704.4
Qu      43354 E=     -387.8993986325 steps=  866 RMS= 0.49565E-03 Markov E=    -398.8345315     t=   168707.3
Qu      43355 E=     -397.2313905354 steps=  734 RMS= 0.78044E-03 Markov E=    -398.8345315     t=   168709.8
Qu      43356 E=     -399.1505476140 steps=  795 RMS= 0.81674E-03 Markov E=    -398.8345315     t=   168712.5
Qu      43357 E=     -399.1505121647 steps=  675 RMS= 0.92311E-03 Markov E=    -399.1505476     t=   168714.7
Qu      43358 E=     -398.5982443495 steps=  900 RMS= 0.68938E-03 Markov E=    -399.1505122     t=   168717.9
Qu      43359 E=     -380.3912269332 steps=  596 RMS= 0.98908E-03 Markov E=    -398.5982443     t=   168719.8
Qu      43360 E=     -380.0511430066 steps=  831 RMS= 0.89431E-03 Markov E=    -398.5982443     t=   168722.5
Qu      43361 E=     -384.5829824343 steps=  988 RMS= 0.90619E-03 Markov E=    -398.5982443     t=   168726.0
Qu      43362 E=     -398.5979099993 steps=  403 RMS= 0.84331E-03 Markov E=    -398.5982443     t=   168727.1
Qu      43363 E=     -397.5790700539 steps=  652 RMS= 0.97174E-03 Markov E=    -398.5979100     t=   168729.2
Qu      43364 E=     -388.3336710639 steps=  690 RMS= 0.88656E-03 Markov E=    -398.5979100     t=   168731.5
Qu      43365 E=     -399.1505065939 steps=  432 RMS= 0.95844E-03 Markov E=    -398.5979100     t=   168732.7
Qu      43366 E=     -399.1505426396 steps=  521 RMS= 0.81233E-03 Markov E=    -399.1505066     t=   168734.3
Qu      43367 E=     -396.8437994173 steps=  406 RMS= 0.90994E-03 Markov E=    -399.1505426     t=   168735.4
Qu      43368 E=     -392.0058899277 steps=  283 RMS= 0.96621E-03 Markov E=    -399.1505426     t=   168736.0
Qu      43369 E=     -399.1504334789 steps=  405 RMS= 0.92693E-03 Markov E=    -399.1505426     t=   168737.1
Qu      43370 E=     -396.8438022719 steps=  409 RMS= 0.99263E-03 Markov E=    -399.1504335     t=   168738.2
Qu      43371 E=     -399.1505555465 steps=  680 RMS= 0.84419E-03 Markov E=    -399.1504335     t=   168740.4
Qu      43372 E=     -382.1543326695 steps=  520 RMS= 0.93452E-03 Markov E=    -399.1505555     t=   168742.0
Qu      43373 E=     -384.8852813954 steps=  497 RMS= 0.94002E-03 Markov E=    -399.1505555     t=   168743.4
Qu      43374 E=     -393.4058079135 steps=  678 RMS= 0.88642E-03 Markov E=    -399.1505555     t=   168745.7
Qu      43375 E=     -399.1505279564 steps=  405 RMS= 0.94387E-03 Markov E=    -399.1505555     t=   168746.7
Qu      43376 E=     -375.7691059549 steps=  624 RMS= 0.85252E-03 Markov E=    -399.1505280     t=   168748.8
Qu      43377 E=     -399.1505416035 steps=  513 RMS= 0.96109E-03 Markov E=    -399.1505280     t=   168750.3
Qu      43378 E=     -399.1504965030 steps=  546 RMS= 0.96710E-03 Markov E=    -399.1505416     t=   168752.0
Qu      43379 E=     -399.1504973320 steps=  367 RMS= 0.95545E-03 Markov E=    -399.1504965     t=   168752.9
Qu      43380 E=     -399.1505402289 steps=  396 RMS= 0.97167E-03 Markov E=    -399.1504973     t=   168754.0
Qu      43381 E=     -399.1505537149 steps=  532 RMS= 0.86917E-03 Markov E=    -399.1505402     t=   168755.5
Qu      43382 E=     -399.1505271716 steps=  543 RMS= 0.89457E-03 Markov E=    -399.1505537     t=   168757.2
Qu      43383 E=     -399.1504407140 steps=  461 RMS= 0.97847E-03 Markov E=    -399.1505272     t=   168758.5
Qu      43384 E=     -399.1505586728 steps=  468 RMS= 0.92201E-03 Markov E=    -399.1504407     t=   168759.8
Qu      43385 E=     -395.5004441003 steps=  394 RMS= 0.95463E-03 Markov E=    -399.1505587     t=   168760.8
Qu      43386 E=     -395.5141029868 steps=  412 RMS= 0.96871E-03 Markov E=    -399.1505587     t=   168761.9
Qu      43387 E=     -382.1607493792 steps=  641 RMS= 0.88516E-03 Markov E=    -399.1505587     t=   168764.0
Qu      43388 E=     -399.1505422720 steps=  450 RMS= 0.70521E-03 Markov E=    -399.1505587     t=   168765.3
Qu      43389 E=     -399.1505407586 steps=  515 RMS= 0.94430E-03 Markov E=    -399.1505423     t=   168766.8
Qu      43390 E=     -399.1524814954 steps=  732 RMS= 0.91471E-03 Markov E=    -399.1505408     t=   168769.3
Qu      43391 E=     -389.4706623756 steps=  689 RMS= 0.91126E-03 Markov E=    -399.1524815     t=   168771.6
Qu      43392 E=     -386.9567678088 steps= 1048 RMS= 0.84532E-03 Markov E=    -399.1524815     t=   168775.4
Qu      43393 E=     -399.1505244802 steps=  381 RMS= 0.95446E-03 Markov E=    -399.1524815     t=   168776.4
Qu      43394 E=     -399.1505365032 steps=  390 RMS= 0.91665E-03 Markov E=    -399.1505245     t=   168777.4
Qu      43395 E=     -399.1505734264 steps=  821 RMS= 0.79898E-03 Markov E=    -399.1505365     t=   168780.3
Qu      43396 E=     -398.3296273888 steps=  665 RMS= 0.91626E-03 Markov E=    -399.1505734     t=   168782.4
Qu      43397 E=     -386.8603572573 steps=  521 RMS= 0.91545E-03 Markov E=    -399.1505734     t=   168783.9
Qu      43398 E=     -399.1505108723 steps=  385 RMS= 0.96097E-03 Markov E=    -399.1505734     t=   168784.9
Qu      43399 E=     -398.5981995080 steps=  607 RMS= 0.92922E-03 Markov E=    -399.1505109     t=   168786.8
Qu      43400 E=     -399.1505305035 steps=  409 RMS= 0.95500E-03 Markov E=    -398.5981995     t=   168787.9
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      43401 E=     -393.4058080085 steps=  499 RMS= 0.54634E-03 Markov E=    -399.1505305     t=   168789.4
Qu      43402 E=     -399.1453836401 steps=  796 RMS= 0.77258E-03 Markov E=    -399.1505305     t=   168792.1
Qu      43403 E=     -399.1505372215 steps=  709 RMS= 0.78734E-03 Markov E=    -399.1453836     t=   168794.5
Qu      43404 E=     -391.8006466918 steps=  559 RMS= 0.98875E-03 Markov E=    -399.1505372     t=   168796.2
Qu      43405 E=     -399.1505182756 steps=  425 RMS= 0.80556E-03 Markov E=    -399.1505372     t=   168797.3
Qu      43406 E=     -396.8163898342 steps=  905 RMS= 0.75626E-03 Markov E=    -399.1505183     t=   168800.5
Qu      43407 E=     -397.7342516050 steps=  411 RMS= 0.91126E-03 Markov E=    -399.1505183     t=   168801.6
Qu      43408 E=     -395.5004837560 steps=  417 RMS= 0.82946E-03 Markov E=    -399.1505183     t=   168802.7
Qu      43409 E=     -399.1503829912 steps=  423 RMS= 0.98997E-03 Markov E=    -399.1505183     t=   168803.8
Qu      43410 E=     -396.8440067599 steps=  520 RMS= 0.96116E-03 Markov E=    -399.1503830     t=   168805.4
Qu      43411 E=     2976.7086014275 steps=  554 RMS= 0.96128E-03 Markov E=    -399.1503830     t=   168807.1
Qu      43412 E=     -381.3586816043 steps=  493 RMS= 0.98607E-03 Markov E=    -399.1503830     t=   168808.5
Qu      43413 E=     3289.1979506815 steps= 1263 RMS= 0.91851E-03 Markov E=    -399.1503830     t=   168813.1
Qu      43414 E=     -399.1505443088 steps=  505 RMS= 0.79973E-03 Markov E=    -399.1503830     t=   168814.6
WARNING - Quench   43415  did not converge
Qu      43415 E=   416800.8431035593 steps=10000 RMS= 0.25805E-01 Markov E=    -399.1505443     t=   168857.7
Qu      43416 E=     -387.3340194344 steps=  602 RMS= 0.87423E-03 Markov E=    -399.1505443     t=   168859.7
Qu      43417 E=     -399.1505456229 steps=  452 RMS= 0.64575E-03 Markov E=    -399.1505443     t=   168860.9
Qu      43418 E=     -399.1505005154 steps=  594 RMS= 0.93631E-03 Markov E=    -399.1505456     t=   168862.8
Qu      43419 E=     -384.3753111005 steps= 1046 RMS= 0.58736E-03 Markov E=    -399.1505005     t=   168866.5
Qu      43420 E=     -398.9682525002 steps=  408 RMS= 0.97084E-03 Markov E=    -399.1505005     t=   168867.6
Qu      43421 E=     -394.0109340380 steps=  348 RMS= 0.97636E-03 Markov E=    -398.9682525     t=   168868.5
Qu      43422 E=     -398.9682197454 steps=  552 RMS= 0.95937E-03 Markov E=    -398.9682525     t=   168870.2
Qu      43423 E=     2118.5520700932 steps=  856 RMS= 0.88836E-03 Markov E=    -398.9682197     t=   168872.9
Qu      43424 E=     -389.1729998806 steps=  595 RMS= 0.93693E-03 Markov E=    -398.9682197     t=   168874.8
Qu      43425 E=     -385.7581603991 steps=  494 RMS= 0.92810E-03 Markov E=    -398.9682197     t=   168876.2
Qu      43426 E=     -389.6544309846 steps=  446 RMS= 0.96833E-03 Markov E=    -398.9682197     t=   168877.5
Qu      43427 E=     -398.9707007797 steps=  946 RMS= 0.74098E-03 Markov E=    -398.9682197     t=   168880.8
Qu      43428 E=     -398.9682539176 steps=  518 RMS= 0.90568E-03 Markov E=    -398.9707008     t=   168882.4
Qu      43429 E=     -398.9682211815 steps=  377 RMS= 0.88104E-03 Markov E=    -398.9682539     t=   168883.4
Qu      43430 E=     -386.5874820020 steps=  620 RMS= 0.85668E-03 Markov E=    -398.9682212     t=   168885.3
Qu      43431 E=     -389.5470071045 steps=  514 RMS= 0.83274E-03 Markov E=    -398.9682212     t=   168886.8
Qu      43432 E=     -391.4594638669 steps=  437 RMS= 0.93810E-03 Markov E=    -398.9682212     t=   168888.0
Qu      43433 E=     -386.5875315917 steps=  727 RMS= 0.82803E-03 Markov E=    -398.9682212     t=   168890.4
Qu      43434 E=   147040.3445223625 steps= 5676 RMS= 0.85868E-03 Markov E=    -398.9682212     t=   168914.4
Qu      43435 E=     -398.9681611012 steps=  366 RMS= 0.88794E-03 Markov E=    -398.9682212     t=   168915.4
Qu      43436 E=     2098.4276942711 steps=  581 RMS= 0.89095E-03 Markov E=    -398.9681611     t=   168917.1
Qu      43437 E=     -386.5875032634 steps=  591 RMS= 0.99420E-03 Markov E=    -398.9681611     t=   168918.9
Qu      43438 E=     -398.9682710328 steps=  798 RMS= 0.87647E-03 Markov E=    -398.9681611     t=   168921.6
Qu      43439 E=     -398.9682217645 steps=  413 RMS= 0.91777E-03 Markov E=    -398.9682710     t=   168922.7
Qu      43440 E=     -389.2719103251 steps=  521 RMS= 0.74505E-03 Markov E=    -398.9682218     t=   168924.3
Qu      43441 E=     -398.9681180924 steps=  481 RMS= 0.95757E-03 Markov E=    -398.9682218     t=   168925.6
Qu      43442 E=     -394.4942887007 steps=  661 RMS= 0.90374E-03 Markov E=    -398.9681181     t=   168927.8
Qu      43443 E=     -383.4649146467 steps=  653 RMS= 0.99222E-03 Markov E=    -398.9681181     t=   168929.9
Qu      43444 E=     -397.0227837866 steps=  849 RMS= 0.93388E-03 Markov E=    -398.9681181     t=   168932.9
Qu      43445 E=     -397.0225660218 steps=  437 RMS= 0.86515E-03 Markov E=    -397.0227838     t=   168934.0
Qu      43446 E=     -389.2793671885 steps=  884 RMS= 0.95960E-03 Markov E=    -397.0225660     t=   168937.1
Qu      43447 E=     -397.8210060392 steps=  614 RMS= 0.99595E-03 Markov E=    -397.0225660     t=   168939.0
Qu      43448 E=     -397.8208826998 steps=  446 RMS= 0.80767E-03 Markov E=    -397.8210060     t=   168940.3
Qu      43449 E=     -384.7540376205 steps=  972 RMS= 0.98568E-03 Markov E=    -397.8208827     t=   168943.7
Qu      43450 E=     -381.4695657842 steps=  864 RMS= 0.67986E-03 Markov E=    -397.8208827     t=   168946.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      43451 E=     -397.8209553889 steps=  426 RMS= 0.94736E-03 Markov E=    -397.8208827     t=   168947.8
Qu      43452 E=     -385.6674673606 steps=  709 RMS= 0.97066E-03 Markov E=    -397.8209554     t=   168950.1
WARNING - Quench   43453  did not converge
Qu      43453 E=   429928.9052976930 steps=10000 RMS= 0.27160     Markov E=    -397.8209554     t=   168991.7
Qu      43454 E=     -397.0226512873 steps=  604 RMS= 0.94402E-03 Markov E=    -397.8209554     t=   168993.6
Qu      43455 E=     -399.0461520642 steps=  854 RMS= 0.69699E-03 Markov E=    -397.8209554     t=   168996.6
Qu      43456 E=     -398.9682224332 steps=  570 RMS= 0.95764E-03 Markov E=    -399.0461521     t=   168998.4
Qu      43457 E=     -398.9682078182 steps=  516 RMS= 0.83779E-03 Markov E=    -398.9682224     t=   168999.9
Qu      43458 E=     -398.9682252304 steps=  917 RMS= 0.93948E-03 Markov E=    -398.9682078     t=   169003.2
Qu      43459 E=     -398.9681925490 steps=  450 RMS= 0.99368E-03 Markov E=    -398.9682252     t=   169004.4
Qu      43460 E=     -383.9054896850 steps=  942 RMS= 0.76184E-03 Markov E=    -398.9681925     t=   169007.7
Qu      43461 E=     -381.3078306145 steps=  549 RMS= 0.93456E-03 Markov E=    -398.9681925     t=   169009.4
Qu      43462 E=     -398.9681878512 steps=  359 RMS= 0.71217E-03 Markov E=    -398.9681925     t=   169010.3
Qu      43463 E=     -395.3725447791 steps=  425 RMS= 0.84733E-03 Markov E=    -398.9681879     t=   169011.5
Qu      43464 E=     -398.9682379204 steps=  537 RMS= 0.93249E-03 Markov E=    -398.9681879     t=   169013.1
Qu      43465 E=     -377.1212505988 steps=  943 RMS= 0.75367E-03 Markov E=    -398.9682379     t=   169016.4
Qu      43466 E=     -394.9417653771 steps=  410 RMS= 0.71113E-03 Markov E=    -398.9682379     t=   169017.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43467  did not converge
Qu      43467 E=     -377.3767067327 steps=  989 RMS= 0.28295E-01 Markov E=    -398.9682379     t=   169021.1
Qu      43468 E=     -382.9451967938 steps=  781 RMS= 0.86240E-03 Markov E=    -398.9682379     t=   169023.7
Qu      43469 E=     -379.6935099051 steps=  894 RMS= 0.73022E-03 Markov E=    -398.9682379     t=   169026.9
Qu      43470 E=     -393.8899258280 steps=  540 RMS= 0.92437E-03 Markov E=    -398.9682379     t=   169028.5
Qu      43471 E=     -398.9682617698 steps=  463 RMS= 0.64243E-03 Markov E=    -398.9682379     t=   169029.8
Qu      43472 E=     -380.5092343745 steps=  606 RMS= 0.95253E-03 Markov E=    -398.9682618     t=   169031.7
Qu      43473 E=     -386.5874583637 steps=  740 RMS= 0.81360E-03 Markov E=    -398.9682618     t=   169034.1
Qu      43474 E=     -394.9762093002 steps=  551 RMS= 0.99875E-03 Markov E=    -398.9682618     t=   169035.8
Qu      43475 E=     -398.9681615053 steps=  456 RMS= 0.93767E-03 Markov E=    -398.9682618     t=   169037.0
Qu      43476 E=     -375.6153931517 steps= 1140 RMS= 0.66911E-03 Markov E=    -398.9681615     t=   169041.3
Qu      43477 E=     -379.2339839189 steps=  889 RMS= 0.95382E-03 Markov E=    -398.9681615     t=   169044.4
Qu      43478 E=     -395.6951914979 steps= 1190 RMS= 0.99269E-03 Markov E=    -398.9681615     t=   169048.9
Qu      43479 E=     -383.3561153930 steps=  672 RMS= 0.89258E-03 Markov E=    -398.9681615     t=   169051.1
Qu      43480 E=     -398.9681461144 steps=  447 RMS= 0.87560E-03 Markov E=    -398.9681615     t=   169052.4
Qu      43481 E=     -382.7797864516 steps=  436 RMS= 0.68504E-03 Markov E=    -398.9681461     t=   169053.6
Qu      43482 E=     -389.7400398495 steps= 1076 RMS= 0.87153E-03 Markov E=    -398.9681461     t=   169057.4
Qu      43483 E=     -387.9547013009 steps=  951 RMS= 0.93718E-03 Markov E=    -398.9681461     t=   169060.8
Qu      43484 E=     -381.6635783643 steps=  774 RMS= 0.90111E-03 Markov E=    -398.9681461     t=   169063.4
Qu      43485 E=     -395.0265239821 steps=  374 RMS= 0.75082E-03 Markov E=    -398.9681461     t=   169064.4
Qu      43486 E=     -398.9682135444 steps=  404 RMS= 0.94703E-03 Markov E=    -398.9681461     t=   169065.4
Qu      43487 E=     -380.2431453961 steps=  692 RMS= 0.61579E-03 Markov E=    -398.9682135     t=   169067.7
Qu      43488 E=     -381.1223679973 steps=  810 RMS= 0.83155E-03 Markov E=    -398.9682135     t=   169070.5
Qu      43489 E=     -386.5875417381 steps=  583 RMS= 0.78314E-03 Markov E=    -398.9682135     t=   169072.2
Qu      43490 E=     -394.0109492153 steps=  376 RMS= 0.87991E-03 Markov E=    -398.9682135     t=   169073.2
Qu      43491 E=     -390.7154730713 steps=  364 RMS= 0.77621E-03 Markov E=    -398.9682135     t=   169074.1
Qu      43492 E=     -395.0265594939 steps=  445 RMS= 0.90416E-03 Markov E=    -398.9682135     t=   169075.4
Qu      43493 E=     -394.9417402657 steps=  365 RMS= 0.99355E-03 Markov E=    -398.9682135     t=   169076.3
Qu      43494 E=     -398.9682409731 steps=  401 RMS= 0.86959E-03 Markov E=    -398.9682135     t=   169077.4
Qu      43495 E=     -386.5875320252 steps=  791 RMS= 0.65847E-03 Markov E=    -398.9682410     t=   169080.0
Qu      43496 E=     -389.4294100243 steps=  437 RMS= 0.74613E-03 Markov E=    -398.9682410     t=   169081.2
Qu      43497 E=     -387.9506498920 steps=  748 RMS= 0.72339E-03 Markov E=    -398.9682410     t=   169083.8
Qu      43498 E=     -398.9679954332 steps=  828 RMS= 0.89021E-03 Markov E=    -398.9682410     t=   169086.7
Qu      43499 E=     -390.7154464026 steps=  410 RMS= 0.97198E-03 Markov E=    -398.9679954     t=   169087.7
Qu      43500 E=     -381.3584201022 steps=  491 RMS= 0.98091E-03 Markov E=    -398.9679954     t=   169089.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      43501 E=     -394.9416837091 steps=  332 RMS= 0.94770E-03 Markov E=    -398.9679954     t=   169090.0
Qu      43502 E=     -385.2668334124 steps=  574 RMS= 0.97226E-03 Markov E=    -398.9679954     t=   169091.8
Qu      43503 E=     -398.9682652266 steps=  623 RMS= 0.76838E-03 Markov E=    -398.9679954     t=   169093.7
Qu      43504 E=     -398.3293562056 steps=  855 RMS= 0.59144E-03 Markov E=    -398.9682652     t=   169096.7
Qu      43505 E=     -398.9681389469 steps=  669 RMS= 0.94090E-03 Markov E=    -398.9682652     t=   169098.9
Qu      43506 E=     -398.9681770879 steps=  436 RMS= 0.88021E-03 Markov E=    -398.9681389     t=   169100.1
Qu      43507 E=     -394.0109727423 steps=  382 RMS= 0.90882E-03 Markov E=    -398.9681771     t=   169101.1
Qu      43508 E=     -398.9682299466 steps=  432 RMS= 0.85059E-03 Markov E=    -398.9681771     t=   169102.3
Qu      43509 E=     -398.3295897045 steps=  589 RMS= 0.95406E-03 Markov E=    -398.9682299     t=   169104.1
Qu      43510 E=     -390.0879035969 steps=  858 RMS= 0.87714E-03 Markov E=    -398.9682299     t=   169107.1
Qu      43511 E=     -387.0873915169 steps=  876 RMS= 0.50544E-03 Markov E=    -398.9682299     t=   169110.1
Qu      43512 E=     -382.3072062095 steps=  693 RMS= 0.97299E-03 Markov E=    -398.9682299     t=   169112.4
Qu      43513 E=     -398.9682487941 steps=  444 RMS= 0.80229E-03 Markov E=    -398.9682299     t=   169113.7
Qu      43514 E=     -395.6490367427 steps=  814 RMS= 0.98821E-03 Markov E=    -398.9682488     t=   169116.5
Qu      43515 E=     -398.9681724144 steps=  406 RMS= 0.98638E-03 Markov E=    -398.9682488     t=   169117.6
Qu      43516 E=     -397.0224583539 steps=  709 RMS= 0.91188E-03 Markov E=    -398.9681724     t=   169119.9
Qu      43517 E=     -391.4782186141 steps=  578 RMS= 0.97819E-03 Markov E=    -398.9681724     t=   169121.8
Qu      43518 E=     -382.4755770408 steps=  416 RMS= 0.98823E-03 Markov E=    -398.9681724     t=   169122.9
Qu      43519 E=     -395.1936670749 steps=  773 RMS= 0.98612E-03 Markov E=    -398.9681724     t=   169125.5
Qu      43520 E=     -372.0308058353 steps=  839 RMS= 0.81805E-03 Markov E=    -398.9681724     t=   169128.5
Qu      43521 E=     -390.3614415362 steps=  571 RMS= 0.78783E-03 Markov E=    -398.9681724     t=   169130.2
Qu      43522 E=     -386.5874763471 steps=  746 RMS= 0.85970E-03 Markov E=    -398.9681724     t=   169132.7
Qu      43523 E=     -387.6330171965 steps=  988 RMS= 0.70187E-03 Markov E=    -398.9681724     t=   169136.4
Qu      43524 E=     -390.5102658220 steps=  501 RMS= 0.86320E-03 Markov E=    -398.9681724     t=   169137.9
Qu      43525 E=     -398.9682346326 steps=  403 RMS= 0.93318E-03 Markov E=    -398.9681724     t=   169138.9
Qu      43526 E=     -385.8990150327 steps=  902 RMS= 0.83855E-03 Markov E=    -398.9682346     t=   169142.2
Qu      43527 E=     -378.5815208232 steps=  695 RMS= 0.73519E-03 Markov E=    -398.9682346     t=   169144.6
Qu      43528 E=     -397.8209932311 steps=  469 RMS= 0.69127E-03 Markov E=    -398.9682346     t=   169145.9
Qu      43529 E=     -397.8209330034 steps=  763 RMS= 0.96166E-03 Markov E=    -397.8209932     t=   169148.6
Qu      43530 E=     -397.0226842456 steps=  960 RMS= 0.91690E-03 Markov E=    -397.8209330     t=   169152.1
Qu      43531 E=     -380.3080896441 steps=  690 RMS= 0.86599E-03 Markov E=    -397.0226842     t=   169154.2
Qu      43532 E=     -397.0226102326 steps=  651 RMS= 0.89482E-03 Markov E=    -397.0226842     t=   169156.4
Qu      43533 E=     -386.7831808998 steps=  675 RMS= 0.93022E-03 Markov E=    -397.0226102     t=   169158.6
Qu      43534 E=     -396.9944557160 steps=  492 RMS= 0.85329E-03 Markov E=    -397.0226102     t=   169160.0
Qu      43535 E=     -397.0226489161 steps=  496 RMS= 0.85072E-03 Markov E=    -396.9944557     t=   169161.5
Qu      43536 E=     -394.1287466114 steps=  434 RMS= 0.88593E-03 Markov E=    -397.0226489     t=   169162.7
Qu      43537 E=     -396.9944252318 steps=  714 RMS= 0.99417E-03 Markov E=    -397.0226489     t=   169165.1
Qu      43538 E=     -397.8209816011 steps=  501 RMS= 0.74583E-03 Markov E=    -396.9944252     t=   169166.5
Qu      43539 E=     -388.1162675112 steps=  456 RMS= 0.89073E-03 Markov E=    -397.8209816     t=   169167.8
Qu      43540 E=     -397.8209219295 steps=  876 RMS= 0.83904E-03 Markov E=    -397.8209816     t=   169170.9
Qu      43541 E=     -397.8208628786 steps=  408 RMS= 0.90840E-03 Markov E=    -397.8209219     t=   169172.0
Qu      43542 E=     -383.1465351320 steps=  931 RMS= 0.86324E-03 Markov E=    -397.8208629     t=   169175.3
Qu      43543 E=     -397.8209482782 steps=  765 RMS= 0.95523E-03 Markov E=    -397.8208629     t=   169178.0
Qu      43544 E=     -398.9682536548 steps=  451 RMS= 0.92671E-03 Markov E=    -397.8209483     t=   169179.3
Qu      43545 E=     -396.9224797131 steps=  797 RMS= 0.56905E-03 Markov E=    -398.9682537     t=   169182.1
Qu      43546 E=     -398.9682399760 steps=  423 RMS= 0.93389E-03 Markov E=    -398.9682537     t=   169183.2
Qu      43547 E=     -385.1896034128 steps=  956 RMS= 0.90385E-03 Markov E=    -398.9682400     t=   169186.6
Qu      43548 E=     -394.9417525329 steps=  475 RMS= 0.70598E-03 Markov E=    -398.9682400     t=   169188.0
Qu      43549 E=     -398.9682260609 steps=  407 RMS= 0.81695E-03 Markov E=    -398.9682400     t=   169189.1
Qu      43550 E=     -395.0263795776 steps=  475 RMS= 0.95429E-03 Markov E=    -398.9682261     t=   169190.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      43551 E=     -381.3130396939 steps=  828 RMS= 0.61719E-03 Markov E=    -398.9682261     t=   169193.3
Qu      43552 E=     -392.1062469736 steps=  517 RMS= 0.91256E-03 Markov E=    -398.9682261     t=   169194.9
Qu      43553 E=     -386.5873955476 steps=  820 RMS= 0.79434E-03 Markov E=    -398.9682261     t=   169197.7
Qu      43554 E=     -381.0460324804 steps=  758 RMS= 0.66223E-03 Markov E=    -398.9682261     t=   169200.3
Qu      43555 E=     -389.2718824287 steps=  463 RMS= 0.97223E-03 Markov E=    -398.9682261     t=   169201.6
Qu      43556 E=     -380.8942367458 steps=  603 RMS= 0.84318E-03 Markov E=    -398.9682261     t=   169203.6
Qu      43557 E=     -398.9682326453 steps=  537 RMS= 0.99996E-03 Markov E=    -398.9682261     t=   169205.2
Qu      43558 E=     -394.0109842020 steps=  444 RMS= 0.86568E-03 Markov E=    -398.9682326     t=   169206.5
Qu      43559 E=     -398.9682433910 steps=  628 RMS= 0.79246E-03 Markov E=    -398.9682326     t=   169208.5
Qu      43560 E=     -381.6773278831 steps=  578 RMS= 0.97618E-03 Markov E=    -398.9682434     t=   169210.3
Qu      43561 E=     -398.9682073553 steps=  616 RMS= 0.86405E-03 Markov E=    -398.9682434     t=   169212.3
Qu      43562 E=     -398.9681666996 steps=  599 RMS= 0.88524E-03 Markov E=    -398.9682074     t=   169214.2
Qu      43563 E=     -381.2611041625 steps=  777 RMS= 0.80311E-03 Markov E=    -398.9681667     t=   169217.0
Qu      43564 E=     -393.5518952660 steps=  767 RMS= 0.94106E-03 Markov E=    -398.9681667     t=   169219.6
Qu      43565 E=     2981.7912977716 steps=  779 RMS= 0.86731E-03 Markov E=    -398.9681667     t=   169222.1
Qu      43566 E=     -396.9944140471 steps=  585 RMS= 0.93000E-03 Markov E=    -398.9681667     t=   169223.9
Qu      43567 E=     -398.9682409348 steps=  609 RMS= 0.77461E-03 Markov E=    -398.9681667     t=   169225.9
WARNING - Quench   43568  did not converge
Qu      43568 E=   419065.6880325025 steps=10000 RMS= 0.30598     Markov E=    -398.9682409     t=   169268.5
Qu      43569 E=     -398.9682507326 steps=  892 RMS= 0.98336E-03 Markov E=    -398.9682409     t=   169271.7
Qu      43570 E=     -386.0422008168 steps=  736 RMS= 0.89741E-03 Markov E=    -398.9682507     t=   169274.2
Qu      43571 E=     -392.6018506963 steps=  413 RMS= 0.86468E-03 Markov E=    -398.9682507     t=   169275.3
Qu      43572 E=     -394.9417517288 steps=  455 RMS= 0.90872E-03 Markov E=    -398.9682507     t=   169276.6
WARNING - Quench   43573  did not converge
Qu      43573 E=   606872.5638897090 steps=10000 RMS=  2.2851     Markov E=    -398.9682507     t=   169322.3
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      43574 E=     -397.0226363848 steps=  508 RMS= 0.91572E-03 Markov E=    -398.9682507     t=   169323.8
Qu      43575 E=     -398.9682386034 steps=  562 RMS= 0.76896E-03 Markov E=    -398.9682507     t=   169325.6
Qu      43576 E=     -389.9350710328 steps=  431 RMS= 0.95259E-03 Markov E=    -398.9682386     t=   169326.8
Qu      43577 E=     -389.8019457997 steps= 1302 RMS= 0.89308E-03 Markov E=    -398.9682386     t=   169331.6
Qu      43578 E=     -395.0265250369 steps=  374 RMS= 0.87595E-03 Markov E=    -398.9682386     t=   169332.5
Qu      43579 E=     -381.1219166976 steps=  598 RMS= 0.99623E-03 Markov E=    -398.9682386     t=   169334.5
Qu      43580 E=     -385.6397537229 steps=  640 RMS= 0.92603E-03 Markov E=    -398.9682386     t=   169336.6
Qu      43581 E=     -398.9682577297 steps=  597 RMS= 0.99610E-03 Markov E=    -398.9682386     t=   169338.5
Qu      43582 E=     -398.9681177983 steps=  899 RMS= 0.89055E-03 Markov E=    -398.9682577     t=   169341.7
Qu      43583 E=     -386.8004683864 steps=  880 RMS= 0.89433E-03 Markov E=    -398.9681178     t=   169344.8
Qu      43584 E=     2967.9092314601 steps= 1112 RMS= 0.74279E-03 Markov E=    -398.9681178     t=   169348.9
Qu      43585 E=     -398.9682384195 steps=  589 RMS= 0.64201E-03 Markov E=    -398.9681178     t=   169350.8
Qu      43586 E=     -385.5767700713 steps=  730 RMS= 0.86262E-03 Markov E=    -398.9682384     t=   169353.3
Qu      43587 E=     -397.0225062593 steps=  708 RMS= 0.71708E-03 Markov E=    -398.9682384     t=   169355.7
Qu      43588 E=     -380.1640173087 steps=  787 RMS= 0.85056E-03 Markov E=    -398.9682384     t=   169358.4
Qu      43589 E=     -389.6545533250 steps=  500 RMS= 0.95879E-03 Markov E=    -398.9682384     t=   169359.8
Qu      43590 E=     -394.0109756685 steps=  454 RMS= 0.95755E-03 Markov E=    -398.9682384     t=   169361.1
Qu      43591 E=     -381.3462575266 steps=  497 RMS= 0.96232E-03 Markov E=    -398.9682384     t=   169362.6
Qu      43592 E=     -383.4648950021 steps=  814 RMS= 0.94589E-03 Markov E=    -398.9682384     t=   169365.5
Qu      43593 E=     -393.5518315755 steps=  601 RMS= 0.88789E-03 Markov E=    -398.9682384     t=   169367.4
Qu      43594 E=     -386.5874963095 steps=  840 RMS= 0.89992E-03 Markov E=    -398.9682384     t=   169370.3
Qu      43595 E=     -398.9681435260 steps=  452 RMS= 0.77578E-03 Markov E=    -398.9682384     t=   169371.6
Qu      43596 E=     -398.9682300624 steps=  590 RMS= 0.91180E-03 Markov E=    -398.9681435     t=   169373.5
Qu      43597 E=     -394.0108812967 steps=  404 RMS= 0.90777E-03 Markov E=    -398.9682301     t=   169374.6
Qu      43598 E=     -384.7874636470 steps=  793 RMS= 0.71169E-03 Markov E=    -398.9682301     t=   169377.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43599  did not converge
Qu      43599 E=     -399.0029401866 steps=  980 RMS= 0.52487E-02 Markov E=    -398.9682301     t=   169381.1
Qu      43600 E=     -394.9416802411 steps=  413 RMS= 0.95545E-03 Markov E=    -399.0029402     t=   169382.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      43601 E=     -395.5140399492 steps=  700 RMS= 0.97908E-03 Markov E=    -399.0029402     t=   169384.6
Qu      43602 E=     -388.1544544354 steps=  652 RMS= 0.57725E-03 Markov E=    -395.5140399     t=   169386.8
Qu      43603 E=     -392.0060091497 steps=  405 RMS= 0.95805E-03 Markov E=    -395.5140399     t=   169387.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43604  did not converge
Qu      43604 E=     -398.7924579436 steps=  986 RMS= 0.76991E-01 Markov E=    -395.5140399     t=   169391.7
Qu      43605 E=     -398.8212674227 steps=  630 RMS= 0.93392E-03 Markov E=    -398.7924579     t=   169393.7
Qu      43606 E=     -398.7372006713 steps=  402 RMS= 0.93407E-03 Markov E=    -398.8212674     t=   169394.8
Qu      43607 E=     2775.1872641746 steps=  828 RMS= 0.92273E-03 Markov E=    -398.7372007     t=   169397.8
Qu      43608 E=     -392.3672930995 steps=  915 RMS= 0.86611E-03 Markov E=    -398.7372007     t=   169401.2
Qu      43609 E=     -397.5136161210 steps=  403 RMS= 0.91427E-03 Markov E=    -398.7372007     t=   169402.2
Qu      43610 E=     -391.3279596459 steps=  479 RMS= 0.98478E-03 Markov E=    -397.5136161     t=   169403.7
Qu      43611 E=     -397.5136190762 steps=  534 RMS= 0.93909E-03 Markov E=    -397.5136161     t=   169405.3
Qu      43612 E=     -400.6124546470 steps=  976 RMS= 0.92759E-03 Markov E=    -397.5136191     t=   169409.0
Qu      43613 E=     -383.6111569895 steps=  873 RMS= 0.85750E-03 Markov E=    -400.6124546     t=   169412.1
Qu      43614 E=     -397.5135871327 steps=  678 RMS= 0.89885E-03 Markov E=    -400.6124546     t=   169414.4
Qu      43615 E=     -400.6125312088 steps=  430 RMS= 0.79936E-03 Markov E=    -400.6124546     t=   169415.6
Qu      43616 E=     -396.7976409221 steps=  516 RMS= 0.99311E-03 Markov E=    -400.6125312     t=   169417.2
Qu      43617 E=     -396.6740628542 steps=  434 RMS= 0.61911E-03 Markov E=    -400.6125312     t=   169418.4
Qu      43618 E=     -393.5521137907 steps=  501 RMS= 0.84362E-03 Markov E=    -400.6125312     t=   169419.9
Qu      43619 E=     -393.5522149647 steps=  595 RMS= 0.92278E-03 Markov E=    -400.6125312     t=   169421.8
Qu      43620 E=     -400.6123314977 steps=  394 RMS= 0.97879E-03 Markov E=    -400.6125312     t=   169422.9
Qu      43621 E=     -400.6125113708 steps=  393 RMS= 0.96514E-03 Markov E=    -400.6123315     t=   169423.9
Qu      43622 E=     -397.5136448780 steps=  549 RMS= 0.95844E-03 Markov E=    -400.6125114     t=   169425.6
Qu      43623 E=     -386.2249994718 steps=  939 RMS= 0.76116E-03 Markov E=    -400.6125114     t=   169429.1
Qu      43624 E=     -400.6124966608 steps=  338 RMS= 0.88749E-03 Markov E=    -400.6125114     t=   169429.9
Qu      43625 E=     -399.3846881063 steps=  585 RMS= 0.98425E-03 Markov E=    -400.6124967     t=   169431.8
Qu      43626 E=     -396.7962404259 steps=  660 RMS= 0.96184E-03 Markov E=    -399.3846881     t=   169434.0
Qu      43627 E=     -399.3846825191 steps=  483 RMS= 0.92730E-03 Markov E=    -399.3846881     t=   169435.4
Qu      43628 E=     -401.6970770995 steps=  662 RMS= 0.93665E-03 Markov E=    -399.3846825     t=   169437.6
Qu      43629 E=     -401.1897022484 steps=  446 RMS= 0.89511E-03 Markov E=    -401.6970771     t=   169438.9
Qu      43630 E=     -401.1896968146 steps=  509 RMS= 0.95332E-03 Markov E=    -401.1897022     t=   169440.4
Qu      43631 E=     -394.1843491842 steps=  746 RMS= 0.83977E-03 Markov E=    -401.1896968     t=   169443.0
Qu      43632 E=     -395.9056322576 steps=  505 RMS= 0.82997E-03 Markov E=    -401.1896968     t=   169444.5
Qu      43633 E=     -399.3084573979 steps=  616 RMS= 0.99335E-03 Markov E=    -401.1896968     t=   169446.5
Qu      43634 E=     -401.6970683770 steps=  376 RMS= 0.80426E-03 Markov E=    -401.1896968     t=   169447.5
Qu      43635 E=     -401.6970912060 steps=  486 RMS= 0.79889E-03 Markov E=    -401.6970684     t=   169449.0
Qu      43636 E=     -400.9721930518 steps=  899 RMS= 0.81680E-03 Markov E=    -401.6970912     t=   169452.2
Qu      43637 E=     -400.9722128525 steps=  365 RMS= 0.84660E-03 Markov E=    -400.9721931     t=   169453.1
Qu      43638 E=     -401.6973768151 steps=  598 RMS= 0.74839E-03 Markov E=    -400.9722129     t=   169455.1
Qu      43639 E=     -400.9722166583 steps=  350 RMS= 0.70555E-03 Markov E=    -401.6973768     t=   169456.0
Qu      43640 E=     -383.6462410522 steps=  386 RMS= 0.89110E-03 Markov E=    -400.9722167     t=   169457.0
Qu      43641 E=     -395.6697572779 steps=  850 RMS= 0.97551E-03 Markov E=    -400.9722167     t=   169460.1
Qu      43642 E=     -390.7804301391 steps=  753 RMS= 0.79412E-03 Markov E=    -400.9722167     t=   169462.6
Qu      43643 E=     -394.6379419234 steps=  397 RMS= 0.83530E-03 Markov E=    -400.9722167     t=   169463.7
Qu      43644 E=     -400.9722171849 steps=  809 RMS= 0.91066E-03 Markov E=    -400.9722167     t=   169466.6
Qu      43645 E=     -387.2070000887 steps=  484 RMS= 0.98442E-03 Markov E=    -400.9722172     t=   169467.9
Qu      43646 E=     -400.9721981859 steps=  491 RMS= 0.77936E-03 Markov E=    -400.9722172     t=   169469.4
Qu      43647 E=     -400.9726583400 steps=  714 RMS= 0.97950E-03 Markov E=    -400.9721982     t=   169471.8
Qu      43648 E=     -396.5221793293 steps=  436 RMS= 0.98428E-03 Markov E=    -400.9726583     t=   169473.0
Qu      43649 E=     -400.9723087508 steps=  432 RMS= 0.93132E-03 Markov E=    -400.9726583     t=   169474.2
Qu      43650 E=     -401.6970865831 steps=  435 RMS= 0.97207E-03 Markov E=    -400.9723088     t=   169475.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      43651 E=     -401.6970943093 steps=  326 RMS= 0.85528E-03 Markov E=    -401.6970866     t=   169476.2
Qu      43652 E=     -401.6970960644 steps=  489 RMS= 0.98211E-03 Markov E=    -401.6970943     t=   169477.7
Qu      43653 E=     -401.6971068386 steps=  555 RMS= 0.89025E-03 Markov E=    -401.6970961     t=   169479.4
Qu      43654 E=     -401.6970612865 steps=  341 RMS= 0.81451E-03 Markov E=    -401.6971068     t=   169480.3
Qu      43655 E=     -394.1850782799 steps=  406 RMS= 0.95015E-03 Markov E=    -401.6970613     t=   169481.3
Qu      43656 E=     -388.1504035860 steps=  432 RMS= 0.76551E-03 Markov E=    -401.6970613     t=   169482.5
Qu      43657 E=     -401.6970266052 steps=  318 RMS= 0.94192E-03 Markov E=    -401.6970613     t=   169483.3
Qu      43658 E=     -401.6969658734 steps=  347 RMS= 0.93728E-03 Markov E=    -401.6970266     t=   169484.2
Qu      43659 E=     -401.6970812465 steps=  337 RMS= 0.94226E-03 Markov E=    -401.6969659     t=   169485.1
Qu      43660 E=     -397.5993293938 steps=  447 RMS= 0.93665E-03 Markov E=    -401.6970812     t=   169486.3
Qu      43661 E=     -396.3679940889 steps=  771 RMS= 0.89775E-03 Markov E=    -397.5993294     t=   169489.0
Qu      43662 E=     -397.9687069366 steps=  544 RMS= 0.81592E-03 Markov E=    -396.3679941     t=   169490.7
Qu      43663 E=     -389.4214469504 steps=  680 RMS= 0.88034E-03 Markov E=    -397.9687069     t=   169493.0
Qu      43664 E=     -397.9687018109 steps=  572 RMS= 0.91382E-03 Markov E=    -397.9687069     t=   169494.8
Qu      43665 E=     -396.9230927857 steps=  370 RMS= 0.81556E-03 Markov E=    -397.9687018     t=   169495.8
Qu      43666 E=     -392.4097994799 steps=  651 RMS= 0.92105E-03 Markov E=    -397.9687018     t=   169497.9
Qu      43667 E=     -397.9686867992 steps=  358 RMS= 0.90291E-03 Markov E=    -397.9687018     t=   169498.8
Qu      43668 E=     -394.0460111708 steps=  503 RMS= 0.70451E-03 Markov E=    -397.9686868     t=   169500.3
Qu      43669 E=     -397.9686613509 steps=  459 RMS= 0.98754E-03 Markov E=    -397.9686868     t=   169501.6
Qu      43670 E=     -396.9231904566 steps=  746 RMS= 0.71205E-03 Markov E=    -397.9686614     t=   169504.2
Qu      43671 E=     -397.9686384221 steps=  333 RMS= 0.98940E-03 Markov E=    -397.9686614     t=   169505.1
Qu      43672 E=     -394.2067968503 steps=  751 RMS= 0.82122E-03 Markov E=    -397.9686384     t=   169507.6
Qu      43673 E=     -399.3255598445 steps=  415 RMS= 0.93904E-03 Markov E=    -397.9686384     t=   169508.7
Qu      43674 E=     -397.2395331440 steps=  521 RMS= 0.98626E-03 Markov E=    -399.3255598     t=   169510.3
Qu      43675 E=     -394.3510520994 steps=  720 RMS= 0.73859E-03 Markov E=    -399.3255598     t=   169512.7
Qu      43676 E=     -399.3255401066 steps=  390 RMS= 0.86540E-03 Markov E=    -399.3255598     t=   169513.8
Qu      43677 E=     -397.9135169363 steps=  357 RMS= 0.97966E-03 Markov E=    -399.3255401     t=   169514.7
Qu      43678 E=     -394.0652059899 steps=  764 RMS= 0.88473E-03 Markov E=    -399.3255401     t=   169517.2
Qu      43679 E=     -401.0831491126 steps=  445 RMS= 0.77843E-03 Markov E=    -399.3255401     t=   169518.5
Qu      43680 E=     -401.0831470660 steps=  343 RMS= 0.45316E-03 Markov E=    -401.0831491     t=   169519.4
Qu      43681 E=     -401.0831452643 steps=  384 RMS= 0.78469E-03 Markov E=    -401.0831471     t=   169520.4
Qu      43682 E=     -397.7487452323 steps=  624 RMS= 0.90044E-03 Markov E=    -401.0831453     t=   169522.4
Qu      43683 E=     -401.0831585297 steps=  470 RMS= 0.85661E-03 Markov E=    -401.0831453     t=   169523.7
Qu      43684 E=     -385.7044610139 steps=  624 RMS= 0.94751E-03 Markov E=    -401.0831585     t=   169525.8
Qu      43685 E=     -396.0261850600 steps=  604 RMS= 0.90899E-03 Markov E=    -401.0831585     t=   169527.7
Qu      43686 E=     -401.0831182561 steps=  332 RMS= 0.93186E-03 Markov E=    -401.0831585     t=   169528.6
Qu      43687 E=     -392.2087599381 steps=  484 RMS= 0.93992E-03 Markov E=    -401.0831183     t=   169530.0
Qu      43688 E=     -388.9559819240 steps=  383 RMS= 0.94580E-03 Markov E=    -401.0831183     t=   169531.0
Qu      43689 E=     -401.0831223210 steps=  412 RMS= 0.95884E-03 Markov E=    -401.0831183     t=   169532.1
Qu      43690 E=     -401.0831321688 steps=  399 RMS= 0.86166E-03 Markov E=    -401.0831223     t=   169533.2
Qu      43691 E=     -392.9951396427 steps=  580 RMS= 0.83149E-03 Markov E=    -401.0831322     t=   169535.1
Qu      43692 E=     -401.0831686916 steps=  657 RMS= 0.98099E-03 Markov E=    -401.0831322     t=   169537.2
Qu      43693 E=     -396.0261921359 steps=  725 RMS= 0.63491E-03 Markov E=    -401.0831687     t=   169539.7
Qu      43694 E=     -401.0831369503 steps=  445 RMS= 0.87142E-03 Markov E=    -401.0831687     t=   169541.0
Qu      43695 E=     -399.3255542212 steps=  475 RMS= 0.95454E-03 Markov E=    -401.0831370     t=   169542.3
Qu      43696 E=     -387.3902954290 steps=  673 RMS= 0.95682E-03 Markov E=    -399.3255542     t=   169544.6
Qu      43697 E=     -399.6848486318 steps=  459 RMS= 0.99461E-03 Markov E=    -399.3255542     t=   169545.9
Qu      43698 E=     -392.2664402141 steps=  615 RMS= 0.95873E-03 Markov E=    -399.6848486     t=   169547.9
Qu      43699 E=     -397.6015920619 steps=  490 RMS= 0.67716E-03 Markov E=    -399.6848486     t=   169549.3
Qu      43700 E=     -394.5652030856 steps=  611 RMS= 0.92502E-03 Markov E=    -399.6848486     t=   169551.3
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      43701 E=     -393.3552073243 steps=  435 RMS= 0.76051E-03 Markov E=    -399.6848486     t=   169552.6
Qu      43702 E=     1194.6823157192 steps=  728 RMS= 0.96542E-03 Markov E=    -399.6848486     t=   169555.1
Qu      43703 E=     -398.1044996925 steps=  775 RMS= 0.40349E-03 Markov E=    -399.6848486     t=   169557.8
Qu      43704 E=     -398.2673554363 steps=  457 RMS= 0.80474E-03 Markov E=    -398.1044997     t=   169559.1
Qu      43705 E=     -397.6015876303 steps=  445 RMS= 0.83863E-03 Markov E=    -398.2673554     t=   169560.4
Qu      43706 E=     -395.0947706599 steps=  502 RMS= 0.82365E-03 Markov E=    -398.2673554     t=   169561.9
Qu      43707 E=     -390.8108351484 steps=  720 RMS= 0.72950E-03 Markov E=    -398.2673554     t=   169564.4
Qu      43708 E=     -390.6520906468 steps=  516 RMS= 0.80464E-03 Markov E=    -398.2673554     t=   169565.9
Qu      43709 E=     -393.2350982885 steps=  469 RMS= 0.87308E-03 Markov E=    -398.2673554     t=   169567.3
Qu      43710 E=     2101.5724534455 steps=  683 RMS= 0.72974E-03 Markov E=    -398.2673554     t=   169569.6
Qu      43711 E=     -398.1041259015 steps=  544 RMS= 0.85382E-03 Markov E=    -398.2673554     t=   169571.3
Qu      43712 E=     -397.8289312524 steps=  493 RMS= 0.80914E-03 Markov E=    -398.2673554     t=   169572.7
Qu      43713 E=     -397.9551185731 steps=  400 RMS= 0.94670E-03 Markov E=    -397.8289313     t=   169573.8
Qu      43714 E=     -400.3458375323 steps=  509 RMS= 0.95971E-03 Markov E=    -397.9551186     t=   169575.3
Qu      43715 E=     -389.1762378597 steps=  403 RMS= 0.95489E-03 Markov E=    -400.3458375     t=   169576.4
Qu      43716 E=     -381.8891250256 steps=  794 RMS= 0.87121E-03 Markov E=    -400.3458375     t=   169579.1
Qu      43717 E=     -400.3440980529 steps=  361 RMS= 0.89384E-03 Markov E=    -400.3458375     t=   169580.0
Qu      43718 E=     -390.5038387067 steps=  691 RMS= 0.91907E-03 Markov E=    -400.3440981     t=   169582.2
Qu      43719 E=     -400.3440717047 steps=  334 RMS= 0.93323E-03 Markov E=    -400.3440981     t=   169583.0
Qu      43720 E=     -391.4166959479 steps= 1418 RMS= 0.99782E-03 Markov E=    -400.3440717     t=   169588.6
Qu      43721 E=     -401.4421753874 steps=  788 RMS= 0.81409E-03 Markov E=    -400.3440717     t=   169591.3
Qu      43722 E=     2111.0050949825 steps=  825 RMS= 0.85489E-03 Markov E=    -401.4421754     t=   169594.2
Qu      43723 E=     -393.9939801100 steps=  674 RMS= 0.95330E-03 Markov E=    -401.4421754     t=   169596.4
Qu      43724 E=     -401.4421207280 steps=  589 RMS= 0.88733E-03 Markov E=    -401.4421754     t=   169598.2
Qu      43725 E=     -401.4420903705 steps=  795 RMS= 0.82991E-03 Markov E=    -401.4421207     t=   169601.0
Qu      43726 E=     -394.5652041841 steps=  605 RMS= 0.72759E-03 Markov E=    -401.4420904     t=   169602.9
Qu      43727 E=     -395.6385175307 steps=  371 RMS= 0.78194E-03 Markov E=    -401.4420904     t=   169603.9
Qu      43728 E=     -401.4420979408 steps=  307 RMS= 0.91456E-03 Markov E=    -401.4420904     t=   169604.6
Qu      43729 E=     -398.2673570805 steps=  488 RMS= 0.88561E-03 Markov E=    -401.4420979     t=   169606.1
Qu      43730 E=     -396.2788015715 steps=  485 RMS= 0.89627E-03 Markov E=    -401.4420979     t=   169607.5
Qu      43731 E=     -386.8006973954 steps=  631 RMS= 0.80145E-03 Markov E=    -401.4420979     t=   169609.5
Qu      43732 E=     -397.8265962968 steps=  559 RMS= 0.93126E-03 Markov E=    -401.4420979     t=   169611.2
Qu      43733 E=     -396.2442793556 steps=  957 RMS= 0.94234E-03 Markov E=    -401.4420979     t=   169614.8
Qu      43734 E=     -401.4420974189 steps=  275 RMS= 0.92464E-03 Markov E=    -401.4420979     t=   169615.4
Qu      43735 E=     -399.6847948204 steps=  417 RMS= 0.94879E-03 Markov E=    -401.4420974     t=   169616.6
Qu      43736 E=     -401.4421284061 steps=  651 RMS= 0.77377E-03 Markov E=    -401.4420974     t=   169618.8
Qu      43737 E=     -399.6847991477 steps=  480 RMS= 0.91105E-03 Markov E=    -401.4421284     t=   169620.2
Qu      43738 E=     -399.6848260778 steps=  453 RMS= 0.95306E-03 Markov E=    -401.4421284     t=   169621.4
Qu      43739 E=     -392.6014248826 steps=  559 RMS= 0.89721E-03 Markov E=    -401.4421284     t=   169623.1
Qu      43740 E=     -392.3558202847 steps=  672 RMS= 0.92661E-03 Markov E=    -401.4421284     t=   169625.3
Qu      43741 E=     -392.3558037305 steps=  402 RMS= 0.89044E-03 Markov E=    -401.4421284     t=   169626.4
Qu      43742 E=     -388.1228620946 steps=  577 RMS= 0.99951E-03 Markov E=    -401.4421284     t=   169628.2
Qu      43743 E=     -390.2471562334 steps=  776 RMS= 0.88683E-03 Markov E=    -401.4421284     t=   169630.8
Qu      43744 E=     -388.3222858546 steps=  750 RMS= 0.76488E-03 Markov E=    -401.4421284     t=   169633.3
Qu      43745 E=     -387.1978760159 steps=  574 RMS= 0.83305E-03 Markov E=    -401.4421284     t=   169635.1
Qu      43746 E=     -396.3921826830 steps=  510 RMS= 0.83116E-03 Markov E=    -401.4421284     t=   169636.7
Qu      43747 E=     -396.3921988763 steps=  459 RMS= 0.99124E-03 Markov E=    -401.4421284     t=   169638.0
Qu      43748 E=     -401.4439348590 steps=  750 RMS= 0.88773E-03 Markov E=    -401.4421284     t=   169640.5
Qu      43749 E=     -401.4421172672 steps=  397 RMS= 0.85909E-03 Markov E=    -401.4439349     t=   169641.6
Qu      43750 E=     -401.4420620907 steps=  333 RMS= 0.92649E-03 Markov E=    -401.4421173     t=   169642.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      43751 E=     2117.3478263865 steps=  534 RMS= 0.97249E-03 Markov E=    -401.4420621     t=   169644.1
Qu      43752 E=     -396.3921861446 steps=  410 RMS= 0.99354E-03 Markov E=    -401.4420621     t=   169645.2
Qu      43753 E=     -396.3922346177 steps=  770 RMS= 0.69068E-03 Markov E=    -401.4420621     t=   169647.8
Qu      43754 E=     -391.6450652624 steps=  357 RMS= 0.99311E-03 Markov E=    -401.4420621     t=   169648.7
Qu      43755 E=     -401.4420916011 steps=  404 RMS= 0.94450E-03 Markov E=    -401.4420621     t=   169649.8
Qu      43756 E=     -393.3599025838 steps=  770 RMS= 0.78426E-03 Markov E=    -401.4420916     t=   169652.5
Qu      43757 E=     -385.9070355672 steps=  503 RMS= 0.57212E-03 Markov E=    -401.4420916     t=   169654.0
Qu      43758 E=     -398.1041350620 steps=  611 RMS= 0.83116E-03 Markov E=    -401.4420916     t=   169656.0
Qu      43759 E=     -401.4420675460 steps=  388 RMS= 0.90289E-03 Markov E=    -401.4420916     t=   169657.0
Qu      43760 E=     -401.4421138226 steps=  649 RMS= 0.89991E-03 Markov E=    -401.4420675     t=   169659.2
Qu      43761 E=     -396.3921978550 steps=  490 RMS= 0.91373E-03 Markov E=    -401.4421138     t=   169660.6
Qu      43762 E=     -396.3917598199 steps=  730 RMS= 0.95691E-03 Markov E=    -401.4421138     t=   169663.1
Qu      43763 E=     -401.4421171915 steps=  362 RMS= 0.74657E-03 Markov E=    -401.4421138     t=   169664.0
Qu      43764 E=     -400.8431242701 steps=  388 RMS= 0.91923E-03 Markov E=    -401.4421172     t=   169665.1
Qu      43765 E=     -387.8372108799 steps=  807 RMS= 0.78041E-03 Markov E=    -400.8431243     t=   169667.9
Qu      43766 E=     -390.2031486128 steps=  805 RMS= 0.91663E-03 Markov E=    -400.8431243     t=   169670.8
Qu      43767 E=     -400.8431165950 steps=  527 RMS= 0.91665E-03 Markov E=    -400.8431243     t=   169672.4
Qu      43768 E=     -400.8431303056 steps=  338 RMS= 0.92388E-03 Markov E=    -400.8431166     t=   169673.3
Qu      43769 E=     -400.8431590896 steps=  679 RMS= 0.91098E-03 Markov E=    -400.8431303     t=   169675.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43770  did not converge
Qu      43770 E=   388827.9707464555 steps= 4905 RMS= 0.19616E-01 Markov E=    -400.8431591     t=   169697.9
Qu      43771 E=     -390.5038355291 steps=  987 RMS= 0.61381E-03 Markov E=    -400.8431591     t=   169701.4
Qu      43772 E=     -397.7662636576 steps=  440 RMS= 0.75043E-03 Markov E=    -400.8431591     t=   169702.7
Qu      43773 E=     -393.5155504047 steps=  575 RMS= 0.64367E-03 Markov E=    -400.8431591     t=   169704.5
Qu      43774 E=     -385.9537098907 steps=  778 RMS= 0.79535E-03 Markov E=    -400.8431591     t=   169707.2
Qu      43775 E=     -390.3458006717 steps= 1189 RMS= 0.99163E-03 Markov E=    -400.8431591     t=   169711.8
Qu      43776 E=     -396.7481249891 steps=  788 RMS= 0.82024E-03 Markov E=    -400.8431591     t=   169714.6
Qu      43777 E=     -400.8431470619 steps=  334 RMS= 0.90148E-03 Markov E=    -400.8431591     t=   169715.4
Qu      43778 E=     -389.6758893712 steps=  608 RMS= 0.82187E-03 Markov E=    -400.8431471     t=   169717.3
Qu      43779 E=     -400.8431581028 steps=  457 RMS= 0.99497E-03 Markov E=    -400.8431471     t=   169718.6
Qu      43780 E=     -396.7728286655 steps=  779 RMS= 0.77725E-03 Markov E=    -400.8431581     t=   169721.3
Qu      43781 E=     -385.7933112261 steps=  429 RMS= 0.84627E-03 Markov E=    -400.8431581     t=   169722.5
Qu      43782 E=     -395.7489979891 steps=  453 RMS= 0.94000E-03 Markov E=    -400.8431581     t=   169723.8
Qu      43783 E=     -396.5062253880 steps=  473 RMS= 0.77292E-03 Markov E=    -395.7489980     t=   169725.2
Qu      43784 E=     -399.7471590746 steps=  458 RMS= 0.88368E-03 Markov E=    -396.5062254     t=   169726.5
Qu      43785 E=     -400.8431644868 steps=  432 RMS= 0.98161E-03 Markov E=    -399.7471591     t=   169727.7
Qu      43786 E=     -396.9523956077 steps=  504 RMS= 0.91859E-03 Markov E=    -400.8431645     t=   169729.2
Qu      43787 E=     -396.2788080339 steps=  428 RMS= 0.89859E-03 Markov E=    -400.8431645     t=   169730.4
Qu      43788 E=     -400.8431420789 steps=  351 RMS= 0.92287E-03 Markov E=    -400.8431645     t=   169731.3
Qu      43789 E=     -388.0418667203 steps=  782 RMS= 0.96560E-03 Markov E=    -400.8431421     t=   169734.1
Qu      43790 E=     -400.3638310720 steps=  294 RMS= 0.96256E-03 Markov E=    -400.8431421     t=   169734.8
WARNING - Quench   43791  did not converge
Qu      43791 E=   969211.5788461227 steps=10000 RMS=  3.1827     Markov E=    -400.3638311     t=   169778.8
Qu      43792 E=     -400.8431425831 steps=  319 RMS= 0.93316E-03 Markov E=    -400.3638311     t=   169779.6
Qu      43793 E=     -400.8431165521 steps=  293 RMS= 0.77540E-03 Markov E=    -400.8431426     t=   169780.3
Qu      43794 E=     -389.2708821916 steps=  547 RMS= 0.90569E-03 Markov E=    -400.8431166     t=   169782.0
Qu      43795 E=     -387.2798159870 steps=  819 RMS= 0.90806E-03 Markov E=    -400.8431166     t=   169784.9
Qu      43796 E=     -390.6491797980 steps=  404 RMS= 0.97218E-03 Markov E=    -400.8431166     t=   169785.9
Qu      43797 E=     -388.2716760042 steps=  728 RMS= 0.98090E-03 Markov E=    -400.8431166     t=   169788.3
Qu      43798 E=     -400.8431563101 steps=  381 RMS= 0.75557E-03 Markov E=    -400.8431166     t=   169789.3
Qu      43799 E=     -388.6654473094 steps=  666 RMS= 0.81950E-03 Markov E=    -400.8431563     t=   169791.5
Qu      43800 E=     2111.7359943327 steps=  541 RMS= 0.78258E-03 Markov E=    -400.8431563     t=   169793.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      43801 E=     -396.2792123440 steps=  552 RMS= 0.79652E-03 Markov E=    -400.8431563     t=   169794.8
Qu      43802 E=     -400.8431509937 steps=  375 RMS= 0.84440E-03 Markov E=    -400.8431563     t=   169795.8
Qu      43803 E=     -396.2788137233 steps=  439 RMS= 0.93634E-03 Markov E=    -400.8431510     t=   169797.0
Qu      43804 E=     -396.5992804692 steps=  374 RMS= 0.87304E-03 Markov E=    -400.8431510     t=   169798.0
Qu      43805 E=     -384.2323162771 steps=  768 RMS= 0.94343E-03 Markov E=    -400.8431510     t=   169800.6
WARNING - Quench   43806  did not converge
Qu      43806 E=   969208.1316927654 steps=10000 RMS=  1.0226     Markov E=    -400.8431510     t=   169844.7
Qu      43807 E=     -384.9356989930 steps=  474 RMS= 0.95471E-03 Markov E=    -400.8431510     t=   169846.1
Qu      43808 E=     -397.6319879375 steps=  420 RMS= 0.93213E-03 Markov E=    -400.8431510     t=   169847.2
Qu      43809 E=     -397.3185411057 steps=  382 RMS= 0.77142E-03 Markov E=    -400.8431510     t=   169848.3
Qu      43810 E=     -396.7769043634 steps=  744 RMS= 0.70729E-03 Markov E=    -400.8431510     t=   169850.8
Qu      43811 E=     -393.3859299002 steps=  788 RMS= 0.90775E-03 Markov E=    -400.8431510     t=   169853.5
Qu      43812 E=     -394.2042293253 steps=  357 RMS= 0.88579E-03 Markov E=    -400.8431510     t=   169854.4
Qu      43813 E=     -394.3809291857 steps=  348 RMS= 0.97719E-03 Markov E=    -400.8431510     t=   169855.3
Qu      43814 E=     -390.5038049417 steps=  683 RMS= 0.98070E-03 Markov E=    -400.8431510     t=   169857.5
Qu      43815 E=     -394.7964922356 steps=  806 RMS= 0.93370E-03 Markov E=    -400.8431510     t=   169860.3
Qu      43816 E=     -400.8431637361 steps=  521 RMS= 0.90355E-03 Markov E=    -400.8431510     t=   169861.9
Qu      43817 E=     -396.2787983830 steps=  450 RMS= 0.93683E-03 Markov E=    -400.8431637     t=   169863.2
Qu      43818 E=     -400.8431485682 steps=  319 RMS= 0.93836E-03 Markov E=    -400.8431637     t=   169864.0
Qu      43819 E=     -393.5104638079 steps=  603 RMS= 0.98299E-03 Markov E=    -400.8431486     t=   169865.9
Qu      43820 E=     -396.7466929630 steps=  418 RMS= 0.96425E-03 Markov E=    -400.8431486     t=   169867.1
Qu      43821 E=     -400.8431655619 steps=  431 RMS= 0.93678E-03 Markov E=    -400.8431486     t=   169868.3
Qu      43822 E=     -400.8431602830 steps=  463 RMS= 0.72376E-03 Markov E=    -400.8431656     t=   169869.6
Qu      43823 E=     -400.8431316396 steps=  445 RMS= 0.99920E-03 Markov E=    -400.8431603     t=   169870.9
Qu      43824 E=     -391.1081123106 steps=  735 RMS= 0.89918E-03 Markov E=    -400.8431316     t=   169873.4
Qu      43825 E=     -389.9893175967 steps=  633 RMS= 0.87892E-03 Markov E=    -400.8431316     t=   169875.5
Qu      43826 E=     -387.5462503592 steps=  690 RMS= 0.94994E-03 Markov E=    -400.8431316     t=   169877.8
Qu      43827 E=     -398.0653556232 steps=  405 RMS= 0.83624E-03 Markov E=    -400.8431316     t=   169878.9
Qu      43828 E=     -400.8431619756 steps=  508 RMS= 0.87501E-03 Markov E=    -400.8431316     t=   169880.4
Qu      43829 E=     -393.9194610626 steps=  473 RMS= 0.76928E-03 Markov E=    -400.8431620     t=   169881.8
Qu      43830 E=     -394.7100643754 steps=  466 RMS= 0.79909E-03 Markov E=    -400.8431620     t=   169883.1
WARNING - Quench   43831  did not converge
Qu      43831 E=   969208.9082438718 steps=10000 RMS= 0.81385     Markov E=    -400.8431620     t=   169927.0
Qu      43832 E=     -389.4625918070 steps=  600 RMS= 0.83150E-03 Markov E=    -400.8431620     t=   169928.9
Qu      43833 E=     -396.2787325325 steps=  494 RMS= 0.98699E-03 Markov E=    -400.8431620     t=   169930.4
Qu      43834 E=     -388.0043043520 steps=  875 RMS= 0.87340E-03 Markov E=    -400.8431620     t=   169933.6
Qu      43835 E=     -400.8431516327 steps=  446 RMS= 0.97804E-03 Markov E=    -400.8431620     t=   169934.8
Qu      43836 E=     -396.2794974551 steps=  730 RMS= 0.90991E-03 Markov E=    -400.8431516     t=   169937.3
Qu      43837 E=     -400.8431414048 steps=  355 RMS= 0.95695E-03 Markov E=    -400.8431516     t=   169938.2
Qu      43838 E=     -400.8431654342 steps=  463 RMS= 0.91159E-03 Markov E=    -400.8431414     t=   169939.5
Qu      43839 E=     -389.2164522751 steps=  443 RMS= 0.88457E-03 Markov E=    -400.8431654     t=   169940.8
Qu      43840 E=     -400.8431574262 steps=  430 RMS= 0.96330E-03 Markov E=    -400.8431654     t=   169942.0
Qu      43841 E=     -400.8431458433 steps=  342 RMS= 0.96853E-03 Markov E=    -400.8431574     t=   169942.8
Qu      43842 E=     -400.8431663288 steps=  403 RMS= 0.96771E-03 Markov E=    -400.8431458     t=   169943.9
Qu      43843 E=     -402.1327805566 steps=  446 RMS= 0.90709E-03 Markov E=    -400.8431663     t=   169945.2
Qu      43844 E=     -395.4030233652 steps=  398 RMS= 0.84411E-03 Markov E=    -402.1327806     t=   169946.2
Qu      43845 E=     -385.2828030237 steps=  544 RMS= 0.94849E-03 Markov E=    -402.1327806     t=   169947.9
Qu      43846 E=     -402.1326828673 steps=  314 RMS= 0.94509E-03 Markov E=    -402.1327806     t=   169948.7
Qu      43847 E=     -397.4065883275 steps=  331 RMS= 0.96313E-03 Markov E=    -402.1326829     t=   169949.5
Qu      43848 E=     -401.6717069274 steps=  488 RMS= 0.85814E-03 Markov E=    -402.1326829     t=   169951.0
Qu      43849 E=     -401.6716723371 steps=  335 RMS= 0.99247E-03 Markov E=    -401.6717069     t=   169951.8
Qu      43850 E=     -400.8925655203 steps=  387 RMS= 0.92402E-03 Markov E=    -401.6716723     t=   169952.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      43851 E=     -400.8925686511 steps=  339 RMS= 0.87049E-03 Markov E=    -400.8925655     t=   169953.7
Qu      43852 E=     -394.0496237277 steps=  384 RMS= 0.82910E-03 Markov E=    -400.8925687     t=   169954.7
Qu      43853 E=     -387.8434671757 steps=  467 RMS= 0.92997E-03 Markov E=    -400.8925687     t=   169956.0
Qu      43854 E=     -400.8925816804 steps=  403 RMS= 0.87077E-03 Markov E=    -400.8925687     t=   169957.1
Qu      43855 E=     -388.1524954123 steps=  851 RMS= 0.46108E-03 Markov E=    -400.8925817     t=   169960.2
Qu      43856 E=     -386.6663490506 steps=  668 RMS= 0.99500E-03 Markov E=    -400.8925817     t=   169962.4
Qu      43857 E=     -395.7459626863 steps=  637 RMS= 0.84763E-03 Markov E=    -400.8925817     t=   169964.5
Qu      43858 E=     -386.0531882030 steps=  616 RMS= 0.74120E-03 Markov E=    -400.8925817     t=   169966.5
Qu      43859 E=     -390.9537746068 steps=  606 RMS= 0.90731E-03 Markov E=    -400.8925817     t=   169968.4
Qu      43860 E=     -394.9911529558 steps=  341 RMS= 0.89596E-03 Markov E=    -400.8925817     t=   169969.2
Qu      43861 E=     -388.8369969865 steps=  479 RMS= 0.99395E-03 Markov E=    -400.8925817     t=   169970.6
Qu      43862 E=     -399.1641188697 steps=  434 RMS= 0.52979E-03 Markov E=    -400.8925817     t=   169971.8
Qu      43863 E=     -393.4933173832 steps=  768 RMS= 0.69147E-03 Markov E=    -400.8925817     t=   169974.5
Qu      43864 E=     1586.5451304231 steps=  696 RMS= 0.98933E-03 Markov E=    -400.8925817     t=   169976.8
Qu      43865 E=     -400.8925163111 steps=  300 RMS= 0.83341E-03 Markov E=    -400.8925817     t=   169977.5
Qu      43866 E=     -389.2480641513 steps=  495 RMS= 0.90385E-03 Markov E=    -400.8925163     t=   169979.0
Qu      43867 E=     -388.1283740553 steps= 1386 RMS= 0.92443E-03 Markov E=    -400.8925163     t=   169983.9
Qu      43868 E=     -399.1980145910 steps=  608 RMS= 0.96003E-03 Markov E=    -400.8925163     t=   169985.9
Qu      43869 E=     -392.8454512717 steps=  396 RMS= 0.89123E-03 Markov E=    -399.1980146     t=   169987.0
Qu      43870 E=     -394.1266672595 steps=  638 RMS= 0.98399E-03 Markov E=    -399.1980146     t=   169989.0
Qu      43871 E=     -399.1641182734 steps=  521 RMS= 0.92142E-03 Markov E=    -399.1980146     t=   169990.6
Qu      43872 E=     -386.7465332504 steps=  631 RMS= 0.76066E-03 Markov E=    -399.1641183     t=   169992.6
Qu      43873 E=     -400.8914631674 steps=  544 RMS= 0.97785E-03 Markov E=    -399.1641183     t=   169994.2
Qu      43874 E=     -400.8925544971 steps=  370 RMS= 0.93490E-03 Markov E=    -400.8914632     t=   169995.2
Qu      43875 E=     -395.9966824752 steps=  444 RMS= 0.83252E-03 Markov E=    -400.8925545     t=   169996.4
Qu      43876 E=     -388.4742155696 steps=  670 RMS= 0.99921E-03 Markov E=    -400.8925545     t=   169998.6
Qu      43877 E=     -381.6967361521 steps=  466 RMS= 0.99208E-03 Markov E=    -400.8925545     t=   169999.9
Qu      43878 E=     -401.4630963454 steps=  609 RMS= 0.95434E-03 Markov E=    -400.8925545     t=   170001.9
Qu      43879 E=     -388.2665219633 steps=  529 RMS= 0.97908E-03 Markov E=    -401.4630963     t=   170003.5
Qu      43880 E=     -388.5831701275 steps=  421 RMS= 0.88288E-03 Markov E=    -401.4630963     t=   170004.6
Qu      43881 E=     -389.4938185311 steps=  637 RMS= 0.79872E-03 Markov E=    -401.4630963     t=   170006.7
Qu      43882 E=     -395.1197636715 steps=  774 RMS= 0.77853E-03 Markov E=    -401.4630963     t=   170009.3
Qu      43883 E=     -390.9537676120 steps=  522 RMS= 0.79980E-03 Markov E=    -401.4630963     t=   170010.9
Qu      43884 E=     -388.9908503371 steps=  836 RMS= 0.69371E-03 Markov E=    -401.4630963     t=   170013.8
Qu      43885 E=     -390.9491969132 steps=  402 RMS= 0.87085E-03 Markov E=    -401.4630963     t=   170014.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43886  did not converge
Qu      43886 E=   414870.1393593020 steps= 6740 RMS= 0.96173E-02 Markov E=    -401.4630963     t=   170045.5
Qu      43887 E=     -399.6808920096 steps=  502 RMS= 0.74095E-03 Markov E=    -401.4630963     t=   170047.0
Qu      43888 E=     -399.8638527773 steps=  299 RMS= 0.95527E-03 Markov E=    -401.4630963     t=   170047.8
Qu      43889 E=     -385.2827328878 steps=  416 RMS= 0.98196E-03 Markov E=    -399.8638528     t=   170048.9
Qu      43890 E=     -394.1064574371 steps=  421 RMS= 0.98839E-03 Markov E=    -399.8638528     t=   170050.1
Qu      43891 E=     -399.8643320451 steps=  455 RMS= 0.81933E-03 Markov E=    -399.8638528     t=   170051.3
Qu      43892 E=     -391.0241664761 steps=  643 RMS= 0.86433E-03 Markov E=    -399.8643320     t=   170053.4
Qu      43893 E=     -399.8638498711 steps=  424 RMS= 0.97535E-03 Markov E=    -399.8643320     t=   170054.6
Qu      43894 E=     4465.9600619508 steps=  930 RMS= 0.93594E-03 Markov E=    -399.8638499     t=   170057.9
Qu      43895 E=     -384.4537287042 steps=  698 RMS= 0.87391E-03 Markov E=    -399.8638499     t=   170060.1
Qu      43896 E=     -402.1327177509 steps=  458 RMS= 0.99644E-03 Markov E=    -399.8638499     t=   170061.4
Qu      43897 E=     3273.3791314267 steps=  714 RMS= 0.86378E-03 Markov E=    -402.1327178     t=   170063.9
Qu      43898 E=     -398.1007063254 steps=  543 RMS= 0.97433E-03 Markov E=    -402.1327178     t=   170065.6
Qu      43899 E=     -388.2842302093 steps=  478 RMS= 0.96084E-03 Markov E=    -402.1327178     t=   170067.0
Qu      43900 E=     -382.3267825984 steps=  693 RMS= 0.89090E-03 Markov E=    -402.1327178     t=   170069.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      43901 E=     -401.6716759329 steps=  335 RMS= 0.98793E-03 Markov E=    -402.1327178     t=   170070.1
Qu      43902 E=     -388.2665309682 steps=  429 RMS= 0.90637E-03 Markov E=    -402.1327178     t=   170071.3
Qu      43903 E=     -402.1327129966 steps=  397 RMS= 0.92311E-03 Markov E=    -402.1327178     t=   170072.4
Qu      43904 E=     -402.1327156376 steps=  393 RMS= 0.75768E-03 Markov E=    -402.1327130     t=   170073.4
Qu      43905 E=     -387.3653758888 steps=  514 RMS= 0.96879E-03 Markov E=    -402.1327156     t=   170074.9
Qu      43906 E=     -399.8638625187 steps=  496 RMS= 0.92411E-03 Markov E=    -402.1327156     t=   170076.4
Qu      43907 E=     -383.3605191164 steps=  717 RMS= 0.75297E-03 Markov E=    -402.1327156     t=   170078.8
Qu      43908 E=     -389.6544956886 steps=  447 RMS= 0.82387E-03 Markov E=    -402.1327156     t=   170080.1
Qu      43909 E=     -386.7885395756 steps=  622 RMS= 0.93757E-03 Markov E=    -402.1327156     t=   170082.1
Qu      43910 E=     -399.2760910888 steps=  541 RMS= 0.86305E-03 Markov E=    -402.1327156     t=   170083.8
Qu      43911 E=     -397.2548770840 steps=  487 RMS= 0.96915E-03 Markov E=    -399.2760911     t=   170085.2
Qu      43912 E=     -395.6172451711 steps=  470 RMS= 0.74164E-03 Markov E=    -399.2760911     t=   170086.6
Qu      43913 E=     -398.1855097232 steps=  353 RMS= 0.80438E-03 Markov E=    -399.2760911     t=   170087.5
Qu      43914 E=     -386.4507752598 steps= 1169 RMS= 0.89748E-03 Markov E=    -398.1855097     t=   170091.9
Qu      43915 E=     -397.7046592612 steps=  473 RMS= 0.93420E-03 Markov E=    -398.1855097     t=   170093.3
Qu      43916 E=     -397.8813123605 steps=  447 RMS= 0.67694E-03 Markov E=    -397.7046593     t=   170094.6
Qu      43917 E=     -393.0405351087 steps=  521 RMS= 0.93968E-03 Markov E=    -397.8813124     t=   170096.2
Qu      43918 E=     -396.4454992232 steps=  801 RMS= 0.86830E-03 Markov E=    -393.0405351     t=   170099.1
Qu      43919 E=     -397.3353669713 steps=  616 RMS= 0.87419E-03 Markov E=    -396.4454992     t=   170101.2
Qu      43920 E=     -390.0784328063 steps=  898 RMS= 0.71823E-03 Markov E=    -397.3353670     t=   170104.4
Qu      43921 E=     -389.7076138622 steps=  462 RMS= 0.86445E-03 Markov E=    -397.3353670     t=   170105.7
Qu      43922 E=     -395.0885081005 steps=  558 RMS= 0.70189E-03 Markov E=    -397.3353670     t=   170107.5
Qu      43923 E=     -393.7601052770 steps=  971 RMS= 0.92873E-03 Markov E=    -395.0885081     t=   170111.1
Qu      43924 E=     -393.7596809273 steps=  425 RMS= 0.73274E-03 Markov E=    -393.7601053     t=   170112.3
Qu      43925 E=     -387.2413156793 steps=  642 RMS= 0.91915E-03 Markov E=    -393.7596809     t=   170114.5
Qu      43926 E=     -393.7582067551 steps=  414 RMS= 0.85899E-03 Markov E=    -393.7596809     t=   170115.6
Qu      43927 E=     -374.5913559834 steps=  874 RMS= 0.98826E-03 Markov E=    -393.7582068     t=   170118.9
Qu      43928 E=     -398.0451122326 steps=  747 RMS= 0.81520E-03 Markov E=    -393.7582068     t=   170121.6
Qu      43929 E=     2090.8876140529 steps=  668 RMS= 0.80293E-03 Markov E=    -398.0451122     t=   170123.9
Qu      43930 E=     -398.0451308449 steps=  431 RMS= 0.83673E-03 Markov E=    -398.0451122     t=   170125.1
Qu      43931 E=     -395.4536048231 steps=  829 RMS= 0.84581E-03 Markov E=    -398.0451308     t=   170128.1
Qu      43932 E=     -387.9953168575 steps=  684 RMS= 0.92088E-03 Markov E=    -398.0451308     t=   170130.6
Qu      43933 E=     -398.4130054343 steps=  428 RMS= 0.98648E-03 Markov E=    -398.0451308     t=   170131.8
Qu      43934 E=     -384.6611740192 steps= 1032 RMS= 0.92461E-03 Markov E=    -398.4130054     t=   170135.6
Qu      43935 E=     -401.2594949196 steps=  494 RMS= 0.89061E-03 Markov E=    -398.4130054     t=   170137.2
Qu      43936 E=     -399.6039305526 steps=  691 RMS= 0.79456E-03 Markov E=    -401.2594949     t=   170139.5
Qu      43937 E=     -402.3944399819 steps=  361 RMS= 0.96773E-03 Markov E=    -401.2594949     t=   170140.5
Qu      43938 E=     -387.5640849286 steps=  772 RMS= 0.64520E-03 Markov E=    -402.3944400     t=   170143.2
Qu      43939 E=     -383.8508782740 steps=  654 RMS= 0.73205E-03 Markov E=    -402.3944400     t=   170145.5
Qu      43940 E=     -404.0961123636 steps=  386 RMS= 0.93444E-03 Markov E=    -402.3944400     t=   170146.5
Qu      43941 E=     -400.7532409670 steps=  456 RMS= 0.99400E-03 Markov E=    -404.0961124     t=   170147.9
Qu      43942 E=     -398.8099205744 steps=  389 RMS= 0.86868E-03 Markov E=    -404.0961124     t=   170148.9
Qu      43943 E=     -404.1438206917 steps=  489 RMS= 0.90548E-03 Markov E=    -404.0961124     t=   170150.4
Qu      43944 E=     -404.5680552689 steps=  348 RMS= 0.99182E-03 Markov E=    -404.1438207     t=   170151.3
Qu      43945 E=     -381.0490527792 steps=  715 RMS= 0.96175E-03 Markov E=    -404.5680553     t=   170153.8
Qu      43946 E=     -404.5680737901 steps=  630 RMS= 0.78940E-03 Markov E=    -404.5680553     t=   170155.9
Qu      43947 E=     -387.7732153250 steps=  465 RMS= 0.87592E-03 Markov E=    -404.5680738     t=   170157.3
Qu      43948 E=     -395.2395541777 steps=  772 RMS= 0.90116E-03 Markov E=    -404.5680738     t=   170160.0
Qu      43949 E=     -404.0961174689 steps=  602 RMS= 0.98351E-03 Markov E=    -404.5680738     t=   170162.1
Qu      43950 E=     -387.2034477650 steps=  720 RMS= 0.89254E-03 Markov E=    -404.0961175     t=   170164.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      43951 E=     -404.0961302739 steps=  389 RMS= 0.79041E-03 Markov E=    -404.0961175     t=   170165.7
Qu      43952 E=     -390.3771263884 steps=  680 RMS= 0.73982E-03 Markov E=    -404.0961303     t=   170168.1
Qu      43953 E=     -404.1438203525 steps=  489 RMS= 0.85474E-03 Markov E=    -404.0961303     t=   170169.6
Qu      43954 E=     -399.7003940371 steps=  485 RMS= 0.98267E-03 Markov E=    -404.1438204     t=   170171.0
Qu      43955 E=     -404.0960998829 steps=  399 RMS= 0.81041E-03 Markov E=    -404.1438204     t=   170172.1
Qu      43956 E=     -398.7562927241 steps=  453 RMS= 0.94022E-03 Markov E=    -404.0960999     t=   170173.5
Qu      43957 E=     -374.3659835517 steps=  724 RMS= 0.82319E-03 Markov E=    -404.0960999     t=   170176.0
Qu      43958 E=     -402.9825100702 steps=  702 RMS= 0.97850E-03 Markov E=    -404.0960999     t=   170178.4
Qu      43959 E=     -372.9201099969 steps=  819 RMS= 0.91423E-03 Markov E=    -404.0960999     t=   170181.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43960  did not converge
Qu      43960 E=  1014867.2639907480 steps= 9013 RMS= 0.12975E-01 Markov E=    -404.0960999     t=   170223.0
Qu      43961 E=     -404.0961310694 steps=  443 RMS= 0.77704E-03 Markov E=    -404.0960999     t=   170224.3
Qu      43962 E=     -404.0960801651 steps=  334 RMS= 0.95166E-03 Markov E=    -404.0961311     t=   170225.2
Qu      43963 E=     -400.1476463037 steps=  519 RMS= 0.91273E-03 Markov E=    -404.0960802     t=   170226.8
Qu      43964 E=     -404.0962963835 steps=  560 RMS= 0.96253E-03 Markov E=    -404.0960802     t=   170228.6
Qu      43965 E=     -404.0961127502 steps=  332 RMS= 0.88734E-03 Markov E=    -404.0962964     t=   170229.5
Qu      43966 E=     -404.0961320468 steps=  422 RMS= 0.96159E-03 Markov E=    -404.0961128     t=   170230.7
Qu      43967 E=     -402.3944502293 steps=  334 RMS= 0.77639E-03 Markov E=    -404.0961320     t=   170231.6
Qu      43968 E=     -403.8359561911 steps=  961 RMS= 0.97502E-03 Markov E=    -404.0961320     t=   170235.1
Qu      43969 E=     -400.9663678539 steps=  868 RMS= 0.78661E-03 Markov E=    -403.8359562     t=   170238.3
Qu      43970 E=     -394.7064513119 steps=  821 RMS= 0.83825E-03 Markov E=    -400.9663679     t=   170241.2
Qu      43971 E=     -381.8265886851 steps=  641 RMS= 0.69114E-03 Markov E=    -400.9663679     t=   170243.3
Qu      43972 E=     -383.3252043832 steps=  788 RMS= 0.84890E-03 Markov E=    -400.9663679     t=   170246.1
Qu      43973 E=     -387.5014619009 steps=  711 RMS= 0.71950E-03 Markov E=    -400.9663679     t=   170248.5
Qu      43974 E=     -400.7800527855 steps=  664 RMS= 0.97926E-03 Markov E=    -400.9663679     t=   170250.8
WARNING - Quench   43975  did not converge
Qu      43975 E=  1003912.3910490230 steps=10000 RMS=  4.0558     Markov E=    -400.7800528     t=   170296.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43976  did not converge
Qu      43976 E=     -388.3395377492 steps=  992 RMS=  41453.     Markov E=    -400.7800528     t=   170299.7
Qu      43977 E=     -385.2349163487 steps=  517 RMS= 0.79287E-03 Markov E=    -400.7800528     t=   170301.2
Qu      43978 E=     -393.6107600021 steps=  481 RMS= 0.88065E-03 Markov E=    -400.7800528     t=   170302.6
Qu      43979 E=     -400.7801204427 steps=  467 RMS= 0.81854E-03 Markov E=    -400.7800528     t=   170304.0
Qu      43980 E=     -405.6497011296 steps=  402 RMS= 0.78584E-03 Markov E=    -400.7801204     t=   170305.1
Qu      43981 E=     -400.9645976440 steps=  537 RMS= 0.98053E-03 Markov E=    -405.6497011     t=   170306.8
Qu      43982 E=     -396.6364328318 steps=  564 RMS= 0.98169E-03 Markov E=    -405.6497011     t=   170308.6
Qu      43983 E=     -395.5320540038 steps=  524 RMS= 0.89442E-03 Markov E=    -405.6497011     t=   170310.2
Qu      43984 E=     -400.9645870241 steps=  722 RMS= 0.88807E-03 Markov E=    -405.6497011     t=   170312.7
Qu      43985 E=     -384.4745973528 steps=  608 RMS= 0.85371E-03 Markov E=    -405.6497011     t=   170314.6
Qu      43986 E=     -381.0350402145 steps=  739 RMS= 0.92839E-03 Markov E=    -405.6497011     t=   170317.2
Qu      43987 E=     -405.6496824064 steps=  651 RMS= 0.86739E-03 Markov E=    -405.6497011     t=   170319.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   43988  did not converge
Qu      43988 E=   407368.2010968858 steps= 6052 RMS= 0.58208E-02 Markov E=    -405.6496824     t=   170347.2
Qu      43989 E=     -405.6496913175 steps=  494 RMS= 0.93382E-03 Markov E=    -405.6496824     t=   170348.7
Qu      43990 E=     -384.4885258659 steps=  857 RMS= 0.67427E-03 Markov E=    -405.6496913     t=   170351.7
Qu      43991 E=     -400.9646090812 steps=  867 RMS= 0.96558E-03 Markov E=    -405.6496913     t=   170354.9
Qu      43992 E=     -388.9901237769 steps= 1126 RMS= 0.84100E-03 Markov E=    -405.6496913     t=   170359.1
Qu      43993 E=     -384.1470294879 steps=  621 RMS= 0.68837E-03 Markov E=    -405.6496913     t=   170361.1
Qu      43994 E=     -390.4199731572 steps=  934 RMS= 0.85700E-03 Markov E=    -405.6496913     t=   170364.5
Qu      43995 E=     -381.2054035687 steps=  831 RMS= 0.82881E-03 Markov E=    -405.6496913     t=   170367.3
Qu      43996 E=     -395.5503807600 steps=  908 RMS= 0.78803E-03 Markov E=    -405.6496913     t=   170370.5
Qu      43997 E=     -400.9646009230 steps=  631 RMS= 0.81811E-03 Markov E=    -405.6496913     t=   170372.6
Qu      43998 E=     -399.5348571741 steps=  630 RMS= 0.86398E-03 Markov E=    -405.6496913     t=   170374.7
Qu      43999 E=     -397.6775696076 steps=  542 RMS= 0.81499E-03 Markov E=    -405.6496913     t=   170376.4
Qu      44000 E=     -391.8979231984 steps=  828 RMS= 0.91664E-03 Markov E=    -405.6496913     t=   170379.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      44001 E=     -396.7476653908 steps=  408 RMS= 0.86373E-03 Markov E=    -405.6496913     t=   170380.5
Qu      44002 E=     -399.5349717063 steps=  450 RMS= 0.79122E-03 Markov E=    -405.6496913     t=   170381.8
Qu      44003 E=     -393.1258911585 steps=  660 RMS= 0.95953E-03 Markov E=    -405.6496913     t=   170384.0
Qu      44004 E=     -405.6496722986 steps=  298 RMS= 0.82665E-03 Markov E=    -405.6496913     t=   170384.8
Qu      44005 E=     -395.5179801983 steps=  553 RMS= 0.83576E-03 Markov E=    -405.6496723     t=   170386.5
Qu      44006 E=     -405.6496597337 steps=  350 RMS= 0.97099E-03 Markov E=    -405.6496723     t=   170387.4
Qu      44007 E=     -395.5320679446 steps=  711 RMS= 0.85566E-03 Markov E=    -405.6496597     t=   170389.8
Qu      44008 E=     -399.5349916198 steps=  468 RMS= 0.98669E-03 Markov E=    -405.6496597     t=   170391.1
Qu      44009 E=     -400.5234667245 steps=  585 RMS= 0.94357E-03 Markov E=    -405.6496597     t=   170393.0
Qu      44010 E=     -400.9645363071 steps=  770 RMS= 0.90060E-03 Markov E=    -405.6496597     t=   170395.7
Qu      44011 E=     -395.5669661927 steps=  787 RMS= 0.81935E-03 Markov E=    -405.6496597     t=   170398.4
Qu      44012 E=     -396.6364382833 steps=  421 RMS= 0.89277E-03 Markov E=    -405.6496597     t=   170399.6
Qu      44013 E=     -391.9343229985 steps=  580 RMS= 0.97552E-03 Markov E=    -405.6496597     t=   170401.4
Qu      44014 E=     -387.8938024176 steps=  685 RMS= 0.77886E-03 Markov E=    -405.6496597     t=   170403.6
Qu      44015 E=     -400.9646049539 steps=  728 RMS= 0.90621E-03 Markov E=    -405.6496597     t=   170406.1
Qu      44016 E=     -400.9913892748 steps=  738 RMS= 0.87995E-03 Markov E=    -405.6496597     t=   170408.7
WARNING - Quench   44017  did not converge
Qu      44017 E=   919926.8146541294 steps=10000 RMS=  5.6900     Markov E=    -405.6496597     t=   170453.4
Qu      44018 E=     -390.3737148408 steps=  771 RMS= 0.78796E-03 Markov E=    -405.6496597     t=   170456.0
Qu      44019 E=     -406.6872103834 steps=  368 RMS= 0.95995E-03 Markov E=    -405.6496597     t=   170457.0
Qu      44020 E=     -402.0445628609 steps=  740 RMS= 0.85456E-03 Markov E=    -406.6872104     t=   170459.6
Qu      44021 E=     -402.0445461293 steps=  716 RMS= 0.83420E-03 Markov E=    -406.6872104     t=   170462.1
Qu      44022 E=     -387.8932929848 steps=  636 RMS= 0.69402E-03 Markov E=    -406.6872104     t=   170464.2
Qu      44023 E=     -377.6522835439 steps=  626 RMS= 0.96525E-03 Markov E=    -406.6872104     t=   170466.3
Qu      44024 E=     -402.0445777320 steps=  646 RMS= 0.93137E-03 Markov E=    -406.6872104     t=   170468.4
Qu      44025 E=     -397.2978388502 steps=  605 RMS= 0.97884E-03 Markov E=    -402.0445777     t=   170470.4
Qu      44026 E=     -396.9244331702 steps=  686 RMS= 0.93484E-03 Markov E=    -397.2978389     t=   170472.7
Qu      44027 E=     -396.9238237996 steps=  390 RMS= 0.97953E-03 Markov E=    -396.9244332     t=   170473.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44028  did not converge
Qu      44028 E=   557872.7427301139 steps= 6962 RMS= 0.91647E-01 Markov E=    -396.9238238     t=   170504.9
Qu      44029 E=     -396.9238911641 steps=  389 RMS= 0.98707E-03 Markov E=    -396.9238238     t=   170505.9
Qu      44030 E=     -394.7923931175 steps=  784 RMS= 0.86260E-03 Markov E=    -396.9238912     t=   170508.6
Qu      44031 E=   146605.8622757345 steps= 4561 RMS= 0.81166E-03 Markov E=    -396.9238912     t=   170528.1
Qu      44032 E=     -395.3113158020 steps=  410 RMS= 0.81817E-03 Markov E=    -396.9238912     t=   170529.2
Qu      44033 E=     -395.7617591193 steps=  854 RMS= 0.89299E-03 Markov E=    -396.9238912     t=   170532.3
Qu      44034 E=     -384.6685476722 steps=  631 RMS= 0.91060E-03 Markov E=    -395.7617591     t=   170534.2
Qu      44035 E=     -395.7617896617 steps=  541 RMS= 0.90379E-03 Markov E=    -395.7617591     t=   170535.9
Qu      44036 E=     -386.5062948665 steps=  815 RMS= 0.84656E-03 Markov E=    -395.7617897     t=   170538.7
Qu      44037 E=     -395.7617931727 steps=  450 RMS= 0.67702E-03 Markov E=    -395.7617897     t=   170540.0
Qu      44038 E=     -395.7617829771 steps=  522 RMS= 0.91960E-03 Markov E=    -395.7617932     t=   170541.6
Qu      44039 E=     -379.2060439687 steps=  930 RMS= 0.62926E-03 Markov E=    -395.7617830     t=   170545.0
Qu      44040 E=     -372.4075830919 steps=  772 RMS= 0.92797E-03 Markov E=    -395.7617830     t=   170547.6
Qu      44041 E=     -387.4594277889 steps=  941 RMS= 0.74049E-03 Markov E=    -395.7617830     t=   170551.0
Qu      44042 E=     -381.9770050315 steps=  774 RMS= 0.85491E-03 Markov E=    -395.7617830     t=   170553.7
Qu      44043 E=     -370.9272938489 steps=  859 RMS= 0.99004E-03 Markov E=    -395.7617830     t=   170556.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44044  did not converge
Qu      44044 E=   554944.1659101453 steps= 7481 RMS= 0.40143E-01 Markov E=    -395.7617830     t=   170590.1
Qu      44045 E=     -385.7301392241 steps=  669 RMS= 0.93589E-03 Markov E=    -395.7617830     t=   170592.2
Qu      44046 E=     -383.0330146426 steps=  777 RMS= 0.77435E-03 Markov E=    -395.7617830     t=   170595.0
WARNING - Quench   44047  did not converge
Qu      44047 E=  1050199.7257715890 steps=10000 RMS= 0.76622     Markov E=    -395.7617830     t=   170639.9
Qu      44048 E=     -395.7627159465 steps=  775 RMS= 0.95245E-03 Markov E=    -395.7617830     t=   170642.6
Qu      44049 E=     -385.0325748214 steps=  779 RMS= 0.89546E-03 Markov E=    -395.7627159     t=   170645.4
Qu      44050 E=     -390.1936413490 steps=  923 RMS= 0.70190E-03 Markov E=    -395.7627159     t=   170648.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      44051 E=     -395.7617696122 steps=  468 RMS= 0.94422E-03 Markov E=    -395.7627159     t=   170649.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44052  did not converge
Qu      44052 E=   431828.7990147732 steps= 5300 RMS= 0.72412E-02 Markov E=    -395.7617696     t=   170674.2
Qu      44053 E=     -390.0852794677 steps=  760 RMS= 0.79545E-03 Markov E=    -395.7617696     t=   170676.9
Qu      44054 E=     -395.7617449429 steps=  553 RMS= 0.85694E-03 Markov E=    -395.7617696     t=   170678.6
Qu      44055 E=     -395.0085888346 steps=  422 RMS= 0.90520E-03 Markov E=    -395.7617449     t=   170679.8
Qu      44056 E=     -395.7616728789 steps=  723 RMS= 0.86173E-03 Markov E=    -395.7617449     t=   170682.3
Qu      44057 E=     -383.4342866526 steps=  717 RMS= 0.84387E-03 Markov E=    -395.7616729     t=   170684.7
Qu      44058 E=     -395.7617936027 steps=  489 RMS= 0.88010E-03 Markov E=    -395.7616729     t=   170686.2
Qu      44059 E=     -381.7908060537 steps=  647 RMS= 0.79277E-03 Markov E=    -395.7617936     t=   170688.3
Qu      44060 E=     -395.7617502255 steps=  654 RMS= 0.71540E-03 Markov E=    -395.7617936     t=   170690.5
Qu      44061 E=     -382.2688073563 steps=  736 RMS= 0.99521E-03 Markov E=    -395.7617502     t=   170693.0
Qu      44062 E=     -375.4942934631 steps=  832 RMS= 0.99332E-03 Markov E=    -395.7617502     t=   170695.9
Qu      44063 E=     -384.9046613260 steps=  769 RMS= 0.77949E-03 Markov E=    -395.7617502     t=   170698.6
Qu      44064 E=     -384.5162903310 steps=  722 RMS= 0.95351E-03 Markov E=    -395.7617502     t=   170701.0
Qu      44065 E=     -395.7626372013 steps=  704 RMS= 0.91781E-03 Markov E=    -395.7617502     t=   170703.4
Qu      44066 E=     -394.9341450793 steps=  628 RMS= 0.89841E-03 Markov E=    -395.7626372     t=   170705.5
Qu      44067 E=     -388.7782287578 steps=  654 RMS= 0.86681E-03 Markov E=    -395.7626372     t=   170707.6
Qu      44068 E=     -385.2215631178 steps=  687 RMS= 0.75314E-03 Markov E=    -395.7626372     t=   170709.9
WARNING - Quench   44069  did not converge
Qu      44069 E=   971039.4762321989 steps=10000 RMS= 0.46008E-01 Markov E=    -395.7626372     t=   170754.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44070  did not converge
Qu      44070 E=   594969.3521820876 steps= 9845 RMS= 0.62276E-02 Markov E=    -395.7626372     t=   170798.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44071  did not converge
Qu      44071 E=   709200.6670675637 steps= 6852 RMS= 0.56536E-02 Markov E=    -395.7626372     t=   170829.3
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      44072 E=     -395.7618012236 steps=  600 RMS= 0.84631E-03 Markov E=    -395.7626372     t=   170831.3
Qu      44073 E=     -395.7617780924 steps=  500 RMS= 0.90692E-03 Markov E=    -395.7618012     t=   170832.8
Qu      44074 E=     -387.3312156000 steps=  600 RMS= 0.82186E-03 Markov E=    -395.7617781     t=   170834.8
Qu      44075 E=     -395.7617600995 steps=  559 RMS= 0.86697E-03 Markov E=    -395.7617781     t=   170836.5
Qu      44076 E=     -393.9269682400 steps=  823 RMS= 0.85046E-03 Markov E=    -395.7617601     t=   170839.5
Qu      44077 E=     -391.0796480661 steps=  524 RMS= 0.97093E-03 Markov E=    -395.7617601     t=   170841.1
Qu      44078 E=     -382.0861690924 steps=  539 RMS= 0.68251E-03 Markov E=    -395.7617601     t=   170842.8
Qu      44079 E=     -395.7617903329 steps=  547 RMS= 0.99545E-03 Markov E=    -395.7617601     t=   170844.5
Qu      44080 E=     -395.7617854348 steps=  697 RMS= 0.82586E-03 Markov E=    -395.7617903     t=   170846.9
Qu      44081 E=     -389.1259524257 steps= 1001 RMS= 0.54476E-03 Markov E=    -395.7617854     t=   170850.7
Qu      44082 E=     -385.0345521943 steps=  625 RMS= 0.96443E-03 Markov E=    -395.7617854     t=   170852.7
Qu      44083 E=   161124.9256469257 steps= 6963 RMS= 0.98334E-03 Markov E=    -395.7617854     t=   170883.9
Qu      44084 E=     -395.7617942212 steps=  614 RMS= 0.88876E-03 Markov E=    -395.7617854     t=   170885.9
Qu      44085 E=     -395.7617850732 steps=  424 RMS= 0.89611E-03 Markov E=    -395.7617942     t=   170887.1
Qu      44086 E=     -395.7617752831 steps=  428 RMS= 0.90872E-03 Markov E=    -395.7617851     t=   170888.3
Qu      44087 E=     -389.6274631461 steps=  755 RMS= 0.77577E-03 Markov E=    -395.7617753     t=   170890.9
Qu      44088 E=     -387.4345768264 steps=  745 RMS= 0.90089E-03 Markov E=    -395.7617753     t=   170893.5
Qu      44089 E=     2980.8630509768 steps=  919 RMS= 0.95000E-03 Markov E=    -395.7617753     t=   170896.8
Qu      44090 E=     -393.9269275770 steps=  377 RMS= 0.88156E-03 Markov E=    -395.7617753     t=   170897.8
Qu      44091 E=     -395.1971974556 steps=  775 RMS= 0.91919E-03 Markov E=    -395.7617753     t=   170900.5
Qu      44092 E=     -395.0860679499 steps=  425 RMS= 0.91833E-03 Markov E=    -395.1971975     t=   170901.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44093  did not converge
Qu      44093 E=   419499.7097013742 steps= 7613 RMS= 0.10121E-01 Markov E=    -395.0860679     t=   170936.4
Qu      44094 E=     -395.1972634579 steps=  501 RMS= 0.99457E-03 Markov E=    -395.0860679     t=   170937.9
Qu      44095 E=     -384.8056559324 steps=  492 RMS= 0.88007E-03 Markov E=    -395.1972635     t=   170939.4
Qu      44096 E=     -395.0860421215 steps=  891 RMS= 0.94997E-03 Markov E=    -395.1972635     t=   170942.7
Qu      44097 E=     -395.1972188150 steps=  443 RMS= 0.87007E-03 Markov E=    -395.0860421     t=   170944.0
Qu      44098 E=     -388.7218049739 steps=  717 RMS= 0.98359E-03 Markov E=    -395.1972188     t=   170946.4
Qu      44099 E=     -395.0860826173 steps=  537 RMS= 0.80398E-03 Markov E=    -395.1972188     t=   170948.1
Qu      44100 E=     -395.0860087957 steps=  525 RMS= 0.92393E-03 Markov E=    -395.0860826     t=   170949.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      44101 E=     -395.0859167488 steps=  367 RMS= 0.98035E-03 Markov E=    -395.0860088     t=   170950.7
Qu      44102 E=     -386.9113552039 steps=  758 RMS= 0.92454E-03 Markov E=    -395.0859167     t=   170953.3
Qu      44103 E=     -385.5316746901 steps=  940 RMS= 0.92676E-03 Markov E=    -395.0859167     t=   170956.9
Qu      44104 E=     -395.4391198596 steps=  958 RMS= 0.85082E-03 Markov E=    -395.0859167     t=   170960.5
Qu      44105 E=     -395.1972677554 steps=  590 RMS= 0.83884E-03 Markov E=    -395.4391199     t=   170962.4
Qu      44106 E=     -370.5310671332 steps=  753 RMS= 0.88243E-03 Markov E=    -395.1972678     t=   170964.9
Qu      44107 E=     -395.4395010083 steps=  690 RMS= 0.88253E-03 Markov E=    -395.1972678     t=   170967.2
WARNING - Quench   44108  did not converge
Qu      44108 E=   418362.0712622988 steps=10000 RMS= 0.36836     Markov E=    -395.4395010     t=   171012.7
Qu      44109 E=     -390.9209165963 steps=  531 RMS= 0.80828E-03 Markov E=    -395.4395010     t=   171014.3
Qu      44110 E=     -389.6972786694 steps=  985 RMS= 0.92930E-03 Markov E=    -395.4395010     t=   171017.9
Qu      44111 E=     -384.9906072330 steps=  781 RMS= 0.90297E-03 Markov E=    -395.4395010     t=   171020.7
Qu      44112 E=     -395.4390222381 steps=  493 RMS= 0.88941E-03 Markov E=    -395.4395010     t=   171022.1
Qu      44113 E=     -395.1961910787 steps=  750 RMS= 0.73773E-03 Markov E=    -395.4390222     t=   171024.7
Qu      44114 E=     -392.0180927993 steps=  805 RMS= 0.99432E-03 Markov E=    -395.1961911     t=   171027.6
Qu      44115 E=     -395.1972163698 steps=  586 RMS= 0.83297E-03 Markov E=    -395.1961911     t=   171029.5
Qu      44116 E=     -389.0629041561 steps= 1124 RMS= 0.94814E-03 Markov E=    -395.1972164     t=   171033.7
Qu      44117 E=     -389.1897499374 steps=  679 RMS= 0.64759E-03 Markov E=    -395.1972164     t=   171036.0
Qu      44118 E=     -395.0860498480 steps=  634 RMS= 0.77271E-03 Markov E=    -395.1972164     t=   171038.1
Qu      44119 E=     -380.3945007548 steps=  816 RMS= 0.99466E-03 Markov E=    -395.0860498     t=   171041.0
Qu      44120 E=     -388.5276250218 steps=  944 RMS= 0.85598E-03 Markov E=    -395.0860498     t=   171044.5
Qu      44121 E=     -396.9933483588 steps=  668 RMS= 0.88491E-03 Markov E=    -395.0860498     t=   171046.7
Qu      44122 E=     -390.0087229624 steps=  606 RMS= 0.98517E-03 Markov E=    -396.9933484     t=   171048.7
Qu      44123 E=     -381.8775459276 steps=  584 RMS= 0.94544E-03 Markov E=    -396.9933484     t=   171050.6
Qu      44124 E=     -394.1332641712 steps=  676 RMS= 0.95476E-03 Markov E=    -396.9933484     t=   171052.9
WARNING - Quench   44125  did not converge
Qu      44125 E=   972357.4102721676 steps=10000 RMS= 0.90439E-01 Markov E=    -396.9933484     t=   171098.0
Qu      44126 E=     -382.7042506384 steps=  681 RMS= 0.79761E-03 Markov E=    -396.9933484     t=   171100.1
Qu      44127 E=     -391.2957576371 steps=  875 RMS= 0.95793E-03 Markov E=    -396.9933484     t=   171103.3
Qu      44128 E=     -401.2023471651 steps=  657 RMS= 0.97963E-03 Markov E=    -396.9933484     t=   171105.5
Qu      44129 E=     -393.0816756031 steps=  668 RMS= 0.96813E-03 Markov E=    -401.2023472     t=   171107.7
Qu      44130 E=     -401.2023306106 steps=  579 RMS= 0.93885E-03 Markov E=    -401.2023472     t=   171109.6
WARNING - Quench   44131  did not converge
Qu      44131 E=  1454347.8362146750 steps=10000 RMS=  3.2267     Markov E=    -401.2023306     t=   171155.7
Qu      44132 E=     -378.2061518905 steps=  678 RMS= 0.97806E-03 Markov E=    -401.2023306     t=   171157.9
Qu      44133 E=     -398.0187276040 steps=  671 RMS= 0.93374E-03 Markov E=    -401.2023306     t=   171160.1
Qu      44134 E=     -396.6929591153 steps=  619 RMS= 0.88716E-03 Markov E=    -401.2023306     t=   171162.2
Qu      44135 E=     -387.9930585809 steps=  691 RMS= 0.98845E-03 Markov E=    -401.2023306     t=   171164.5
Qu      44136 E=     -401.2023541178 steps=  413 RMS= 0.89379E-03 Markov E=    -401.2023306     t=   171165.7
Qu      44137 E=     -401.2022943394 steps=  452 RMS= 0.91709E-03 Markov E=    -401.2023541     t=   171167.0
Qu      44138 E=     -398.1197213819 steps=  412 RMS= 0.98299E-03 Markov E=    -401.2022943     t=   171168.2
Qu      44139 E=     -401.2023328598 steps=  550 RMS= 0.85427E-03 Markov E=    -401.2022943     t=   171169.9
WARNING - Quench   44140  did not converge
Qu      44140 E=  1003923.4216774910 steps=10000 RMS=  7.6153     Markov E=    -401.2023329     t=   171215.3
Qu      44141 E=     -391.1185182858 steps=  586 RMS= 0.98476E-03 Markov E=    -401.2023329     t=   171217.2
Qu      44142 E=     -401.2023436259 steps=  683 RMS= 0.74160E-03 Markov E=    -401.2023329     t=   171219.6
Qu      44143 E=     -400.0645000457 steps=  471 RMS= 0.94079E-03 Markov E=    -401.2023436     t=   171221.0
Qu      44144 E=     -389.9955032591 steps=  546 RMS= 0.62119E-03 Markov E=    -400.0645000     t=   171222.7
Qu      44145 E=     -389.9954296112 steps=  440 RMS= 0.85409E-03 Markov E=    -400.0645000     t=   171223.9
Qu      44146 E=     -398.3771608124 steps=  533 RMS= 0.73974E-03 Markov E=    -400.0645000     t=   171225.6
Qu      44147 E=     -392.1612184895 steps=  762 RMS= 0.86465E-03 Markov E=    -400.0645000     t=   171228.4
Qu      44148 E=     -401.9019563594 steps=  718 RMS= 0.93393E-03 Markov E=    -400.0645000     t=   171230.9
Qu      44149 E=     -382.5685172804 steps=  530 RMS= 0.85163E-03 Markov E=    -401.9019564     t=   171232.5
Qu      44150 E=     -391.5057665390 steps=  473 RMS= 0.87299E-03 Markov E=    -401.9019564     t=   171233.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      44151 E=     -385.1346278942 steps=  547 RMS= 0.78443E-03 Markov E=    -401.9019564     t=   171235.6
Qu      44152 E=     -388.2840648051 steps=  492 RMS= 0.99139E-03 Markov E=    -401.9019564     t=   171237.1
Qu      44153 E=     -397.2028951339 steps=  627 RMS= 0.97869E-03 Markov E=    -401.9019564     t=   171239.2
Qu      44154 E=     -396.6020451883 steps=  474 RMS= 0.92095E-03 Markov E=    -401.9019564     t=   171240.6
Qu      44155 E=     -401.9019485921 steps=  394 RMS= 0.76157E-03 Markov E=    -401.9019564     t=   171241.7
Qu      44156 E=     -394.7024524313 steps=  447 RMS= 0.95205E-03 Markov E=    -401.9019486     t=   171242.9
Qu      44157 E=     -397.2027979587 steps=  681 RMS= 0.84060E-03 Markov E=    -401.9019486     t=   171245.3
Qu      44158 E=     -394.7905606506 steps=  533 RMS= 0.99584E-03 Markov E=    -401.9019486     t=   171246.9
Qu      44159 E=     -397.2029901441 steps=  571 RMS= 0.78496E-03 Markov E=    -401.9019486     t=   171248.7
Qu      44160 E=     -389.9691360193 steps=  647 RMS= 0.82905E-03 Markov E=    -401.9019486     t=   171251.0
Qu      44161 E=     -401.9019348072 steps=  452 RMS= 0.98840E-03 Markov E=    -401.9019486     t=   171252.3
Qu      44162 E=     -401.9019464877 steps=  332 RMS= 0.85616E-03 Markov E=    -401.9019348     t=   171253.1
Qu      44163 E=     -396.9480962386 steps=  894 RMS= 0.42824E-03 Markov E=    -401.9019465     t=   171256.4
Qu      44164 E=     -397.2029883049 steps=  827 RMS= 0.68856E-03 Markov E=    -401.9019465     t=   171259.4
Qu      44165 E=     -386.4446256522 steps=  819 RMS= 0.66477E-03 Markov E=    -401.9019465     t=   171262.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44166  did not converge
Qu      44166 E=   417145.7878015520 steps= 7308 RMS= 0.22016E-02 Markov E=    -401.9019465     t=   171295.4
Qu      44167 E=     -397.7291749110 steps=  727 RMS= 0.77111E-03 Markov E=    -401.9019465     t=   171298.0
Qu      44168 E=     -401.9019598450 steps=  416 RMS= 0.75313E-03 Markov E=    -401.9019465     t=   171299.1
Qu      44169 E=   418586.9682027193 steps= 6427 RMS= 0.82538E-03 Markov E=    -401.9019598     t=   171327.6
Qu      44170 E=     -401.9019535570 steps=  494 RMS= 0.66992E-03 Markov E=    -401.9019598     t=   171329.1
Qu      44171 E=     -389.7504212578 steps=  753 RMS= 0.64576E-03 Markov E=    -401.9019536     t=   171331.7
Qu      44172 E=     -391.9918942235 steps= 1044 RMS= 0.90314E-03 Markov E=    -401.9019536     t=   171335.5
Qu      44173 E=     -397.2029134109 steps=  799 RMS= 0.88163E-03 Markov E=    -401.9019536     t=   171338.3
Qu      44174 E=     -391.9918661763 steps=  775 RMS= 0.92432E-03 Markov E=    -401.9019536     t=   171341.0
Qu      44175 E=     -397.2029016833 steps=  657 RMS= 0.82635E-03 Markov E=    -401.9019536     t=   171343.2
Qu      44176 E=     -383.3758919268 steps=  480 RMS= 0.96106E-03 Markov E=    -401.9019536     t=   171344.7
Qu      44177 E=     -395.1301256409 steps=  556 RMS= 0.80111E-03 Markov E=    -401.9019536     t=   171346.4
Qu      44178 E=     -393.5479007545 steps=  678 RMS= 0.95176E-03 Markov E=    -401.9019536     t=   171348.7
WARNING - Quench   44179  did not converge
Qu      44179 E=  1063714.2604970820 steps=10000 RMS= 0.31051     Markov E=    -401.9019536     t=   171393.6
Qu      44180 E=     -382.3709310675 steps=  548 RMS= 0.98285E-03 Markov E=    -401.9019536     t=   171395.4
Qu      44181 E=     -397.2030123745 steps=  762 RMS= 0.66646E-03 Markov E=    -401.9019536     t=   171398.1
Qu      44182 E=     -401.9019624959 steps=  365 RMS= 0.90439E-03 Markov E=    -401.9019536     t=   171399.1
Qu      44183 E=     -401.9019504578 steps=  397 RMS= 0.69614E-03 Markov E=    -401.9019625     t=   171400.1
Qu      44184 E=     -394.2574504326 steps=  477 RMS= 0.88940E-03 Markov E=    -401.9019505     t=   171401.6
Qu      44185 E=     -399.2008193936 steps=  524 RMS= 0.96738E-03 Markov E=    -401.9019505     t=   171403.2
Qu      44186 E=     -397.2029869889 steps=  676 RMS= 0.95736E-03 Markov E=    -401.9019505     t=   171405.5
Qu      44187 E=     -393.7332128685 steps=  648 RMS= 0.84214E-03 Markov E=    -401.9019505     t=   171407.7
Qu      44188 E=     -401.9019349839 steps=  413 RMS= 0.94192E-03 Markov E=    -401.9019505     t=   171408.9
Qu      44189 E=     -393.3727555430 steps=  706 RMS= 0.84474E-03 Markov E=    -401.9019350     t=   171411.3
Qu      44190 E=     -390.5068209347 steps=  557 RMS= 0.99356E-03 Markov E=    -401.9019350     t=   171413.1
Qu      44191 E=     -388.7899256253 steps=  925 RMS= 0.78230E-03 Markov E=    -401.9019350     t=   171416.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44192  did not converge
Qu      44192 E=   919920.4342703854 steps= 9936 RMS= 0.34584E-01 Markov E=    -401.9019350     t=   171461.8
Qu      44193 E=     -401.9019372706 steps=  380 RMS= 0.96373E-03 Markov E=    -401.9019350     t=   171462.8
Qu      44194 E=     -398.7518480022 steps=  655 RMS= 0.98829E-03 Markov E=    -401.9019373     t=   171465.0
Qu      44195 E=     -393.3727701611 steps=  628 RMS= 0.98174E-03 Markov E=    -401.9019373     t=   171467.1
Qu      44196 E=     -401.9019476059 steps=  395 RMS= 0.96819E-03 Markov E=    -401.9019373     t=   171468.2
Qu      44197 E=     -397.7202315476 steps=  876 RMS= 0.73315E-03 Markov E=    -401.9019476     t=   171471.4
Qu      44198 E=     -395.3524159242 steps=  641 RMS= 0.96891E-03 Markov E=    -401.9019476     t=   171473.5
Qu      44199 E=     -391.9918335941 steps=  640 RMS= 0.97000E-03 Markov E=    -401.9019476     t=   171475.7
Qu      44200 E=     -391.1206829401 steps=  556 RMS= 0.97043E-03 Markov E=    -401.9019476     t=   171477.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      44201 E=     -389.2993491959 steps=  796 RMS= 0.93704E-03 Markov E=    -401.9019476     t=   171480.3
Qu      44202 E=     -395.4463317441 steps=  708 RMS= 0.79045E-03 Markov E=    -401.9019476     t=   171482.8
Qu      44203 E=     -387.5324345596 steps=  483 RMS= 0.94233E-03 Markov E=    -401.9019476     t=   171484.2
Qu      44204 E=     -397.4136219489 steps=  542 RMS= 0.93876E-03 Markov E=    -401.9019476     t=   171485.9
Qu      44205 E=     -401.9369415374 steps=  688 RMS= 0.96592E-03 Markov E=    -401.9019476     t=   171488.3
Qu      44206 E=     -384.3482610540 steps=  853 RMS= 0.54766E-03 Markov E=    -401.9369415     t=   171491.5
Qu      44207 E=     -401.9369531338 steps=  733 RMS= 0.65997E-03 Markov E=    -401.9369415     t=   171494.0
Qu      44208 E=     -390.6782744933 steps=  759 RMS= 0.73150E-03 Markov E=    -401.9369531     t=   171496.6
WARNING - Quench   44209  did not converge
Qu      44209 E=   971910.7620675632 steps=10000 RMS= 0.17719     Markov E=    -401.9369531     t=   171541.4
Qu      44210 E=     -377.3916459976 steps=  746 RMS= 0.62022E-03 Markov E=    -401.9369531     t=   171543.9
Qu      44211 E=     -398.3016704211 steps=  679 RMS= 0.78896E-03 Markov E=    -401.9369531     t=   171546.1
Qu      44212 E=     -401.9369800593 steps=  317 RMS= 0.90664E-03 Markov E=    -401.9369531     t=   171546.9
Qu      44213 E=     -398.3516748052 steps=  552 RMS= 0.79502E-03 Markov E=    -401.9369801     t=   171548.7
Qu      44214 E=     -396.5440588274 steps=  573 RMS= 0.84031E-03 Markov E=    -401.9369801     t=   171550.5
Qu      44215 E=     -405.5884728287 steps=  437 RMS= 0.99366E-03 Markov E=    -401.9369801     t=   171551.8
Qu      44216 E=     -398.9159540996 steps=  450 RMS= 0.76933E-03 Markov E=    -405.5884728     t=   171553.1
Qu      44217 E=     -405.5884732603 steps=  397 RMS= 0.72650E-03 Markov E=    -405.5884728     t=   171554.2
Qu      44218 E=     -401.9403401951 steps=  781 RMS= 0.98894E-03 Markov E=    -405.5884733     t=   171556.9
Qu      44219 E=     -387.6861633552 steps= 1171 RMS= 0.99301E-03 Markov E=    -405.5884733     t=   171561.2
Qu      44220 E=     -401.9369264986 steps=  629 RMS= 0.94856E-03 Markov E=    -405.5884733     t=   171563.3
WARNING - Quench   44221  did not converge
Qu      44221 E=   971907.9024212664 steps=10000 RMS= 0.31555     Markov E=    -405.5884733     t=   171607.6
WARNING - Quench   44222  did not converge
Qu      44222 E=   919922.8286283462 steps=10000 RMS= 0.25145     Markov E=    -405.5884733     t=   171652.1
Qu      44223 E=     -394.1895748227 steps=  635 RMS= 0.98373E-03 Markov E=    -405.5884733     t=   171654.2
Qu      44224 E=     -388.2216309125 steps=  814 RMS= 0.93278E-03 Markov E=    -405.5884733     t=   171657.1
Qu      44225 E=     -387.8012168696 steps=  984 RMS= 0.84651E-03 Markov E=    -405.5884733     t=   171660.5
Qu      44226 E=     -405.5884618730 steps=  414 RMS= 0.90365E-03 Markov E=    -405.5884733     t=   171661.7
Qu      44227 E=     -399.0155398515 steps=  447 RMS= 0.83260E-03 Markov E=    -405.5884619     t=   171662.9
Qu      44228 E=     -396.3194036288 steps=  659 RMS= 0.95942E-03 Markov E=    -405.5884619     t=   171665.1
Qu      44229 E=     -396.4043502397 steps=  868 RMS= 0.85881E-03 Markov E=    -405.5884619     t=   171668.2
Qu      44230 E=     -381.9732124124 steps=  665 RMS= 0.70707E-03 Markov E=    -405.5884619     t=   171670.4
Qu      44231 E=     -391.8736059350 steps=  486 RMS= 0.77654E-03 Markov E=    -405.5884619     t=   171671.9
Qu      44232 E=     -401.9369905864 steps=  620 RMS= 0.87055E-03 Markov E=    -405.5884619     t=   171673.9
Qu      44233 E=     -401.8715849634 steps=  783 RMS= 0.96788E-03 Markov E=    -405.5884619     t=   171676.6
WARNING - Quench   44234  did not converge
Qu      44234 E=  1003922.9189149050 steps=10000 RMS= 0.49475     Markov E=    -405.5884619     t=   171721.8
Qu      44235 E=     -394.4346850798 steps=  485 RMS= 0.67256E-03 Markov E=    -405.5884619     t=   171723.2
Qu      44236 E=     -398.2933190693 steps=  388 RMS= 0.83247E-03 Markov E=    -405.5884619     t=   171724.3
Qu      44237 E=     -398.3516367212 steps=  734 RMS= 0.71223E-03 Markov E=    -405.5884619     t=   171726.9
Qu      44238 E=     -398.8591151826 steps=  429 RMS= 0.96541E-03 Markov E=    -405.5884619     t=   171728.1
Qu      44239 E=     -392.7288631113 steps=  885 RMS= 0.94212E-03 Markov E=    -405.5884619     t=   171731.2
Qu      44240 E=     -405.5884472077 steps=  375 RMS= 0.90820E-03 Markov E=    -405.5884619     t=   171732.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44241  did not converge
Qu      44241 E=   407366.2653653212 steps= 7159 RMS= 0.65439E-02 Markov E=    -405.5884472     t=   171764.5
Qu      44242 E=     -405.5884658864 steps=  390 RMS= 0.72920E-03 Markov E=    -405.5884472     t=   171765.5
Qu      44243 E=     -396.6821734300 steps=  674 RMS= 0.95867E-03 Markov E=    -405.5884659     t=   171767.8
Qu      44244 E=     -398.2932964957 steps=  411 RMS= 0.98183E-03 Markov E=    -405.5884659     t=   171769.0
Qu      44245 E=     -395.7725055338 steps=  580 RMS= 0.89500E-03 Markov E=    -405.5884659     t=   171770.9
Qu      44246 E=     -405.0567239345 steps=  367 RMS= 0.95112E-03 Markov E=    -405.5884659     t=   171771.9
Qu      44247 E=     -405.0567337289 steps=  742 RMS= 0.85395E-03 Markov E=    -405.5884659     t=   171774.6
Qu      44248 E=     -401.9369056045 steps=  489 RMS= 0.73596E-03 Markov E=    -405.5884659     t=   171776.0
Qu      44249 E=     -401.9369958199 steps=  868 RMS= 0.72976E-03 Markov E=    -405.5884659     t=   171779.2
Qu      44250 E=     -398.2933146437 steps=  431 RMS= 0.84051E-03 Markov E=    -405.5884659     t=   171780.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      44251 E=     -398.9159402249 steps=  480 RMS= 0.93799E-03 Markov E=    -405.5884659     t=   171781.8
Qu      44252 E=     -402.0899041100 steps=  967 RMS= 0.99275E-03 Markov E=    -405.5884659     t=   171785.3
Qu      44253 E=     -393.4398985461 steps=  818 RMS= 0.92697E-03 Markov E=    -405.5884659     t=   171788.2
Qu      44254 E=     -392.0050670079 steps=  824 RMS= 0.81563E-03 Markov E=    -405.5884659     t=   171791.1
Qu      44255 E=     -405.5884552573 steps=  489 RMS= 0.93533E-03 Markov E=    -405.5884659     t=   171792.5
Qu      44256 E=     -396.6820825998 steps=  637 RMS= 0.94296E-03 Markov E=    -405.5884553     t=   171794.6
Qu      44257 E=     -405.5884577432 steps=  454 RMS= 0.94836E-03 Markov E=    -405.5884553     t=   171795.9
Qu      44258 E=     -405.0567300204 steps=  377 RMS= 0.87985E-03 Markov E=    -405.5884577     t=   171797.0
Qu      44259 E=     -405.5884600237 steps=  403 RMS= 0.96498E-03 Markov E=    -405.5884577     t=   171798.1
Qu      44260 E=     -402.0668319268 steps=  560 RMS= 0.77883E-03 Markov E=    -405.5884600     t=   171799.8
Qu      44261 E=     -395.0551681551 steps=  747 RMS= 0.90011E-03 Markov E=    -405.5884600     t=   171802.4
Qu      44262 E=     -395.0610065714 steps=  751 RMS= 0.90993E-03 Markov E=    -405.5884600     t=   171805.0
Qu      44263 E=     -401.9369199792 steps=  690 RMS= 0.89699E-03 Markov E=    -405.5884600     t=   171807.3
Qu      44264 E=     -396.8740175314 steps=  586 RMS= 0.88178E-03 Markov E=    -405.5884600     t=   171809.2
Qu      44265 E=     -399.0990119823 steps=  507 RMS= 0.95698E-03 Markov E=    -405.5884600     t=   171810.7
Qu      44266 E=     -403.4312644528 steps=  522 RMS= 0.79561E-03 Markov E=    -405.5884600     t=   171812.4
Qu      44267 E=     -396.6821742294 steps=  822 RMS= 0.90712E-03 Markov E=    -405.5884600     t=   171815.3
Qu      44268 E=     -395.0570739058 steps=  767 RMS= 0.92552E-03 Markov E=    -405.5884600     t=   171818.0
Qu      44269 E=     -396.3881602411 steps=  475 RMS= 0.94331E-03 Markov E=    -405.5884600     t=   171819.4
Qu      44270 E=     -390.2658613112 steps=  621 RMS= 0.92014E-03 Markov E=    -405.5884600     t=   171821.5
Qu      44271 E=     -405.5884695533 steps=  443 RMS= 0.98482E-03 Markov E=    -405.5884600     t=   171822.8
Qu      44272 E=     -392.9592675345 steps=  602 RMS= 0.97376E-03 Markov E=    -405.5884696     t=   171824.7
Qu      44273 E=     -387.7143488489 steps= 1011 RMS= 0.60166E-03 Markov E=    -405.5884696     t=   171828.3
Qu      44274 E=     -397.4543079045 steps=  399 RMS= 0.98443E-03 Markov E=    -405.5884696     t=   171829.4
Qu      44275 E=     -398.2932226926 steps=  441 RMS= 0.95375E-03 Markov E=    -405.5884696     t=   171830.7
Qu      44276 E=     -386.0034460166 steps=  622 RMS= 0.93417E-03 Markov E=    -405.5884696     t=   171832.7
Qu      44277 E=     -387.4453108464 steps=  703 RMS= 0.95256E-03 Markov E=    -405.5884696     t=   171835.1
Qu      44278 E=     -384.2792487932 steps=  812 RMS= 0.91199E-03 Markov E=    -405.5884696     t=   171837.9
Qu      44279 E=     -401.9369174440 steps=  689 RMS= 0.79540E-03 Markov E=    -405.5884696     t=   171840.3
Qu      44280 E=     -401.9427986180 steps=  745 RMS= 0.97050E-03 Markov E=    -405.5884696     t=   171842.9
WARNING - Quench   44281  did not converge
Qu      44281 E=   919924.5376048360 steps=10000 RMS= 0.64283     Markov E=    -405.5884696     t=   171887.9
Qu      44282 E=     -390.1485029888 steps= 1045 RMS= 0.98566E-03 Markov E=    -405.5884696     t=   171891.7
Qu      44283 E=     -384.8799075021 steps=  671 RMS= 0.69777E-03 Markov E=    -405.5884696     t=   171893.9
Qu      44284 E=     -400.2369109886 steps=  532 RMS= 0.99872E-03 Markov E=    -405.5884696     t=   171895.6
Qu      44285 E=     -405.5884782806 steps=  434 RMS= 0.95889E-03 Markov E=    -405.5884696     t=   171896.9
Qu      44286 E=     -389.9303769378 steps=  603 RMS= 0.82744E-03 Markov E=    -405.5884783     t=   171898.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44287  did not converge
Qu      44287 E=   971908.7871967045 steps= 7627 RMS= 0.95390E-02 Markov E=    -405.5884783     t=   171932.8
Qu      44288 E=     -405.0567235107 steps=  571 RMS= 0.95962E-03 Markov E=    -405.5884783     t=   171934.6
WARNING - Quench   44289  did not converge
Qu      44289 E=   419331.2640798184 steps=10000 RMS= 0.51987     Markov E=    -405.0567235     t=   171977.6
Qu      44290 E=     -396.4011557008 steps=  623 RMS= 0.76793E-03 Markov E=    -405.0567235     t=   171979.6
Qu      44291 E=     -398.1735266774 steps=  565 RMS= 0.91395E-03 Markov E=    -405.0567235     t=   171981.4
Qu      44292 E=     -405.5884606564 steps=  384 RMS= 0.86136E-03 Markov E=    -405.0567235     t=   171982.4
Qu      44293 E=     -401.9021389853 steps=  837 RMS= 0.81317E-03 Markov E=    -405.5884607     t=   171985.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44294  did not converge
Qu      44294 E=     2351.0687173120 steps=  183 RMS=  10105.     Markov E=    -405.5884607     t=   171987.8
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      44295 E=     -398.3516380195 steps=  613 RMS= 0.98299E-03 Markov E=    -405.5884607     t=   171989.8
Qu      44296 E=     -388.8638695532 steps=  627 RMS= 0.67607E-03 Markov E=    -405.5884607     t=   171991.9
Qu      44297 E=     -399.0154928530 steps=  604 RMS= 0.78432E-03 Markov E=    -405.5884607     t=   171993.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44298  did not converge
Qu      44298 E=   407360.5230437137 steps= 5587 RMS= 0.47591E-02 Markov E=    -405.5884607     t=   172018.9
Qu      44299 E=     -400.7621735907 steps=  830 RMS= 0.95581E-03 Markov E=    -405.5884607     t=   172021.7
Qu      44300 E=     -398.2431213649 steps=  429 RMS= 0.89738E-03 Markov E=    -405.5884607     t=   172022.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      44301 E=     -401.9397787668 steps=  874 RMS= 0.90107E-03 Markov E=    -405.5884607     t=   172026.1
Qu      44302 E=     -402.5872561956 steps=  420 RMS= 0.59849E-03 Markov E=    -405.5884607     t=   172027.3
Qu      44303 E=     -394.8138422169 steps=  990 RMS= 0.64656E-03 Markov E=    -405.5884607     t=   172030.9
Qu      44304 E=     -397.8568751989 steps=  733 RMS= 0.90409E-03 Markov E=    -405.5884607     t=   172033.3
Qu      44305 E=     -401.9369830283 steps=  606 RMS= 0.94558E-03 Markov E=    -405.5884607     t=   172035.3
Qu      44306 E=     -401.9397840468 steps=  988 RMS= 0.81682E-03 Markov E=    -405.5884607     t=   172039.0
Qu      44307 E=     -396.6821708499 steps=  618 RMS= 0.74683E-03 Markov E=    -405.5884607     t=   172041.0
Qu      44308 E=     -401.9369601353 steps=  575 RMS= 0.95077E-03 Markov E=    -405.5884607     t=   172042.8
Qu      44309 E=     -401.9369616287 steps=  657 RMS= 0.79501E-03 Markov E=    -401.9369601     t=   172045.0
Qu      44310 E=     -390.2313957295 steps=  602 RMS= 0.96856E-03 Markov E=    -401.9369616     t=   172047.0
Qu      44311 E=     -398.9562229539 steps=  424 RMS= 0.94408E-03 Markov E=    -401.9369616     t=   172048.2
Qu      44312 E=     -397.0406163313 steps=  367 RMS= 0.95673E-03 Markov E=    -398.9562230     t=   172049.1
Qu      44313 E=     -393.4610891546 steps=  698 RMS= 0.98634E-03 Markov E=    -397.0406163     t=   172051.5
Qu      44314 E=     -401.9369875464 steps=  630 RMS= 0.75711E-03 Markov E=    -397.0406163     t=   172053.6
Qu      44315 E=     -400.0491071870 steps=  398 RMS= 0.84666E-03 Markov E=    -401.9369875     t=   172054.7
Qu      44316 E=     -387.6410295290 steps=  844 RMS= 0.82530E-03 Markov E=    -400.0491072     t=   172057.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44317  did not converge
Qu      44317 E=   942171.7755458151 steps= 8109 RMS= 0.12206     Markov E=    -400.0491072     t=   172094.3
Qu      44318 E=     -391.3116004912 steps=  679 RMS= 0.93948E-03 Markov E=    -400.0491072     t=   172096.6
Qu      44319 E=     -401.9369866334 steps=  575 RMS= 0.98942E-03 Markov E=    -400.0491072     t=   172098.5
Qu      44320 E=     -401.9368941027 steps=  390 RMS= 0.92959E-03 Markov E=    -401.9369866     t=   172099.5
Qu      44321 E=     -401.9369779468 steps=  406 RMS= 0.92588E-03 Markov E=    -401.9368941     t=   172100.6
Qu      44322 E=     -399.0155381775 steps=  369 RMS= 0.99256E-03 Markov E=    -401.9369779     t=   172101.6
Qu      44323 E=     -401.9369187009 steps=  794 RMS= 0.78371E-03 Markov E=    -401.9369779     t=   172104.4
Qu      44324 E=     -401.9375048901 steps=  752 RMS= 0.81928E-03 Markov E=    -401.9369187     t=   172107.0
Qu      44325 E=     -401.9395249238 steps=  477 RMS= 0.75337E-03 Markov E=    -401.9375049     t=   172108.4
Qu      44326 E=     -387.7486790349 steps=  580 RMS= 0.80164E-03 Markov E=    -401.9395249     t=   172110.2
Qu      44327 E=     -401.9369685496 steps=  471 RMS= 0.89004E-03 Markov E=    -401.9395249     t=   172111.6
Qu      44328 E=     -405.5884194731 steps=  491 RMS= 0.79632E-03 Markov E=    -401.9369685     t=   172113.1
Qu      44329 E=     -372.8853283539 steps=  727 RMS= 0.85233E-03 Markov E=    -405.5884195     t=   172115.6
Qu      44330 E=     -405.5884600384 steps=  331 RMS= 0.81214E-03 Markov E=    -405.5884195     t=   172116.4
Qu      44331 E=     -405.5884673174 steps=  396 RMS= 0.90379E-03 Markov E=    -405.5884600     t=   172117.5
Qu      44332 E=     -392.9083315082 steps= 1098 RMS= 0.66179E-03 Markov E=    -405.5884673     t=   172121.5
Qu      44333 E=     -392.6057141401 steps=  834 RMS= 0.76196E-03 Markov E=    -405.5884673     t=   172124.4
Qu      44334 E=     -405.5884315809 steps=  400 RMS= 0.90604E-03 Markov E=    -405.5884673     t=   172125.5
Qu      44335 E=     -401.9396684359 steps=  783 RMS= 0.93013E-03 Markov E=    -405.5884316     t=   172128.2
Qu      44336 E=     -405.5884618566 steps=  385 RMS= 0.95503E-03 Markov E=    -405.5884316     t=   172129.3
Qu      44337 E=     -405.0567161226 steps=  378 RMS= 0.88621E-03 Markov E=    -405.5884619     t=   172130.3
Qu      44338 E=     -385.5192127897 steps=  659 RMS= 0.99142E-03 Markov E=    -405.0567161     t=   172132.5
Qu      44339 E=     -401.9370023138 steps= 1341 RMS= 0.91719E-03 Markov E=    -405.0567161     t=   172137.4
Qu      44340 E=     -394.0471332738 steps=  759 RMS= 0.93055E-03 Markov E=    -405.0567161     t=   172140.0
Qu      44341 E=     -380.6594299529 steps=  537 RMS= 0.83239E-03 Markov E=    -405.0567161     t=   172141.7
Qu      44342 E=     -401.9369632742 steps=  751 RMS= 0.90902E-03 Markov E=    -405.0567161     t=   172144.3
Qu      44343 E=     2981.0558824430 steps=  718 RMS= 0.99321E-03 Markov E=    -405.0567161     t=   172146.7
Qu      44344 E=     -405.5884850364 steps=  390 RMS= 0.69366E-03 Markov E=    -405.0567161     t=   172147.7
Qu      44345 E=     -401.9369819387 steps=  692 RMS= 0.86138E-03 Markov E=    -405.5884850     t=   172150.1
Qu      44346 E=     -390.1220801130 steps=  526 RMS= 0.92850E-03 Markov E=    -405.5884850     t=   172151.7
Qu      44347 E=     -399.0154969698 steps=  734 RMS= 0.92764E-03 Markov E=    -405.5884850     t=   172154.2
Qu      44348 E=     -401.9395522781 steps=  805 RMS= 0.39828E-03 Markov E=    -405.5884850     t=   172157.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44349  did not converge
Qu      44349 E=   557876.7752485909 steps= 4683 RMS= 0.56203E-02 Markov E=    -405.5884850     t=   172177.8
Qu      44350 E=     -399.0152885800 steps=  525 RMS= 0.84016E-03 Markov E=    -405.5884850     t=   172179.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      44351 E=     -401.9368932417 steps=  661 RMS= 0.94720E-03 Markov E=    -405.5884850     t=   172181.6
Qu      44352 E=     -389.4545790590 steps=  569 RMS= 0.78321E-03 Markov E=    -405.5884850     t=   172183.3
Qu      44353 E=     -396.6820310191 steps=  711 RMS= 0.98248E-03 Markov E=    -405.5884850     t=   172185.8
Qu      44354 E=     -398.2930161676 steps=  608 RMS= 0.95896E-03 Markov E=    -405.5884850     t=   172187.7
Qu      44355 E=     -395.7791810218 steps=  720 RMS= 0.90650E-03 Markov E=    -405.5884850     t=   172190.2
Qu      44356 E=     -398.2932582325 steps=  470 RMS= 0.95052E-03 Markov E=    -405.5884850     t=   172191.5
Qu      44357 E=     -401.9369560784 steps=  341 RMS= 0.94988E-03 Markov E=    -405.5884850     t=   172192.4
Qu      44358 E=     -394.9745739105 steps=  381 RMS= 0.97302E-03 Markov E=    -405.5884850     t=   172193.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44359  did not converge
Qu      44359 E=   407368.3122528986 steps= 7295 RMS= 0.41125E-02 Markov E=    -405.5884850     t=   172226.2
Qu      44360 E=     -401.9394997647 steps=  745 RMS= 0.90043E-03 Markov E=    -405.5884850     t=   172228.8
Qu      44361 E=     -402.2740357753 steps=  550 RMS= 0.83312E-03 Markov E=    -405.5884850     t=   172230.5
Qu      44362 E=     -405.5884524897 steps=  374 RMS= 0.99883E-03 Markov E=    -405.5884850     t=   172231.5
Qu      44363 E=     -401.9369726164 steps=  729 RMS= 0.60027E-03 Markov E=    -405.5884525     t=   172234.0
Qu      44364 E=     -405.5884753840 steps=  664 RMS= 0.86805E-03 Markov E=    -405.5884525     t=   172236.2
Qu      44365 E=     -401.4167323715 steps=  495 RMS= 0.94893E-03 Markov E=    -405.5884754     t=   172237.7
Qu      44366 E=     -402.0668265589 steps=  401 RMS= 0.95512E-03 Markov E=    -405.5884754     t=   172238.8
Qu      44367 E=     -401.9369717904 steps=  701 RMS= 0.90967E-03 Markov E=    -405.5884754     t=   172241.1
Qu      44368 E=     -401.9306679047 steps=  927 RMS= 0.68791E-03 Markov E=    -401.9369718     t=   172245.1
Qu      44369 E=     -398.2750125298 steps=  442 RMS= 0.79806E-03 Markov E=    -401.9306679     t=   172246.5
Qu      44370 E=     -399.8757750877 steps=  977 RMS= 0.68894E-03 Markov E=    -401.9306679     t=   172250.6
Qu      44371 E=     -390.2658981426 steps=  639 RMS= 0.83588E-03 Markov E=    -401.9306679     t=   172253.1
Qu      44372 E=     -401.9369170421 steps=  675 RMS= 0.85769E-03 Markov E=    -401.9306679     t=   172255.7
Qu      44373 E=     -380.3152872670 steps=  871 RMS= 0.90403E-03 Markov E=    -401.9369170     t=   172259.3
Qu      44374 E=     -394.1749420943 steps=  425 RMS= 0.97022E-03 Markov E=    -401.9369170     t=   172260.7
Qu      44375 E=     -401.9369650235 steps=  537 RMS= 0.96718E-03 Markov E=    -401.9369170     t=   172262.6
Qu      44376 E=     -401.9370052122 steps=  854 RMS= 0.76294E-03 Markov E=    -401.9369650     t=   172266.3
Qu      44377 E=     -401.9369846582 steps=  382 RMS= 0.84667E-03 Markov E=    -401.9370052     t=   172267.4
Qu      44378 E=     -382.7112306977 steps=  608 RMS= 0.93697E-03 Markov E=    -401.9369847     t=   172269.7
Qu      44379 E=     -391.0669886142 steps=  473 RMS= 0.95532E-03 Markov E=    -401.9369847     t=   172271.3
Qu      44380 E=     -393.9117692304 steps=  512 RMS= 0.97434E-03 Markov E=    -401.9369847     t=   172273.1
Qu      44381 E=     -394.1749498332 steps=  417 RMS= 0.89017E-03 Markov E=    -401.9369847     t=   172274.4
Qu      44382 E=     -399.3500470113 steps=  611 RMS= 0.90202E-03 Markov E=    -401.9369847     t=   172276.7
Qu      44383 E=     -401.9441432117 steps=  763 RMS= 0.47893E-03 Markov E=    -401.9369847     t=   172279.8
Qu      44384 E=     -389.8156569052 steps=  886 RMS= 0.94098E-03 Markov E=    -401.9441432     t=   172283.7
Qu      44385 E=     -401.9369811715 steps=  455 RMS= 0.97968E-03 Markov E=    -401.9441432     t=   172285.2
Qu      44386 E=     -405.0567403585 steps=  612 RMS= 0.75702E-03 Markov E=    -401.9369812     t=   172287.5
Qu      44387 E=     -405.0566736949 steps=  363 RMS= 0.76003E-03 Markov E=    -405.0567404     t=   172288.6
Qu      44388 E=     -394.1749894272 steps=  454 RMS= 0.90152E-03 Markov E=    -405.0566737     t=   172290.1
Qu      44389 E=     -405.5884420504 steps=  295 RMS= 0.95935E-03 Markov E=    -405.0566737     t=   172290.8
Qu      44390 E=     -405.5884712368 steps=  381 RMS= 0.77046E-03 Markov E=    -405.5884421     t=   172292.0
Qu      44391 E=     -390.2658805756 steps=  645 RMS= 0.67686E-03 Markov E=    -405.5884712     t=   172294.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44392  did not converge
Qu      44392 E=   919922.0319223421 steps= 7180 RMS= 0.57579E-02 Markov E=    -405.5884712     t=   172329.3
Qu      44393 E=     -371.8740421461 steps= 1072 RMS= 0.70323E-03 Markov E=    -405.5884712     t=   172333.4
Qu      44394 E=     -398.4012308954 steps=  826 RMS= 0.71350E-03 Markov E=    -405.5884712     t=   172336.3
Qu      44395 E=     -401.9369161659 steps=  393 RMS= 0.92517E-03 Markov E=    -405.5884712     t=   172337.4
Qu      44396 E=     -401.9376869571 steps=  601 RMS= 0.88336E-03 Markov E=    -401.9369162     t=   172339.4
Qu      44397 E=     -401.9369540394 steps=  311 RMS= 0.91901E-03 Markov E=    -401.9376870     t=   172340.2
WARNING - Quench   44398  did not converge
Qu      44398 E=   975279.4666994271 steps=10000 RMS=  8.3229     Markov E=    -401.9369540     t=   172385.6
Qu      44399 E=     -405.0566991408 steps=  363 RMS= 0.93960E-03 Markov E=    -401.9369540     t=   172386.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44400  did not converge
Qu      44400 E=   414437.8712625099 steps= 7642 RMS= 0.20506E-02 Markov E=    -405.0566991     t=   172421.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      44401 E=     -398.9159549449 steps=  437 RMS= 0.93894E-03 Markov E=    -405.0566991     t=   172422.4
Qu      44402 E=     -401.9369025354 steps=  653 RMS= 0.89646E-03 Markov E=    -405.0566991     t=   172424.6
Qu      44403 E=     -389.5815495264 steps=  949 RMS= 0.95004E-03 Markov E=    -405.0566991     t=   172428.1
Qu      44404 E=     -401.9659066979 steps=  501 RMS= 0.89933E-03 Markov E=    -405.0566991     t=   172429.7
Qu      44405 E=     -396.2026972654 steps=  537 RMS= 0.76299E-03 Markov E=    -405.0566991     t=   172431.4
Qu      44406 E=     -392.4233699656 steps=  577 RMS= 0.81001E-03 Markov E=    -405.0566991     t=   172433.2
Qu      44407 E=     -398.9159316767 steps=  624 RMS= 0.82847E-03 Markov E=    -405.0566991     t=   172435.3
Qu      44408 E=     -396.3881827077 steps=  508 RMS= 0.64074E-03 Markov E=    -405.0566991     t=   172436.9
Qu      44409 E=     -405.5884574637 steps=  436 RMS= 0.83548E-03 Markov E=    -405.0566991     t=   172438.1
Qu      44410 E=     -401.9369901350 steps=  713 RMS= 0.67638E-03 Markov E=    -405.5884575     t=   172440.5
Qu      44411 E=     -398.9159511887 steps=  458 RMS= 0.98155E-03 Markov E=    -405.5884575     t=   172441.9
Qu      44412 E=     -401.9370001299 steps=  480 RMS= 0.83935E-03 Markov E=    -405.5884575     t=   172443.3
Qu      44413 E=     -401.9369988209 steps=  500 RMS= 0.74284E-03 Markov E=    -405.5884575     t=   172444.8
Qu      44414 E=     -398.2972508736 steps=  567 RMS= 0.78801E-03 Markov E=    -405.5884575     t=   172446.6
Qu      44415 E=     -401.9370033071 steps=  917 RMS= 0.48136E-03 Markov E=    -405.5884575     t=   172449.9
Qu      44416 E=     -401.9124850785 steps=  699 RMS= 0.78230E-03 Markov E=    -405.5884575     t=   172452.2
Qu      44417 E=     -401.9369639201 steps=  695 RMS= 0.92891E-03 Markov E=    -405.5884575     t=   172454.6
Qu      44418 E=     -401.9533422235 steps=  698 RMS= 0.97149E-03 Markov E=    -401.9369639     t=   172457.0
Qu      44419 E=     -398.9562166964 steps=  415 RMS= 0.99761E-03 Markov E=    -401.9533422     t=   172458.2
Qu      44420 E=     -401.9369596280 steps=  617 RMS= 0.88333E-03 Markov E=    -398.9562167     t=   172460.3
Qu      44421 E=     -398.2932321984 steps=  365 RMS= 0.99532E-03 Markov E=    -401.9369596     t=   172461.2
Qu      44422 E=     -401.9369635583 steps=  444 RMS= 0.86133E-03 Markov E=    -401.9369596     t=   172462.5
Qu      44423 E=     -401.9369808920 steps=  537 RMS= 0.77658E-03 Markov E=    -401.9369636     t=   172464.2
Qu      44424 E=     -390.2659420195 steps=  797 RMS= 0.85559E-03 Markov E=    -401.9369809     t=   172466.9
Qu      44425 E=     -390.2658650140 steps=  476 RMS= 0.88871E-03 Markov E=    -401.9369809     t=   172468.3
Qu      44426 E=     -396.8712481503 steps=  452 RMS= 0.73447E-03 Markov E=    -401.9369809     t=   172469.6
Qu      44427 E=     -394.1750041923 steps=  431 RMS= 0.70350E-03 Markov E=    -401.9369809     t=   172470.9
Qu      44428 E=     -376.3715206733 steps=  933 RMS= 0.80196E-03 Markov E=    -401.9369809     t=   172474.1
Qu      44429 E=     -401.8792433649 steps=  860 RMS= 0.89696E-03 Markov E=    -401.9369809     t=   172477.1
Qu      44430 E=     -401.9485465869 steps=  692 RMS= 0.85384E-03 Markov E=    -401.8792434     t=   172479.4
Qu      44431 E=     -395.4511537767 steps=  671 RMS= 0.96931E-03 Markov E=    -401.9485466     t=   172481.7
Qu      44432 E=     -390.4354676409 steps=  662 RMS= 0.92869E-03 Markov E=    -401.9485466     t=   172483.9
Qu      44433 E=     -401.9369590923 steps=  509 RMS= 0.69279E-03 Markov E=    -401.9485466     t=   172485.4
Qu      44434 E=     -389.5063434560 steps=  538 RMS= 0.87524E-03 Markov E=    -401.9369591     t=   172487.1
Qu      44435 E=     -378.1133793829 steps=  663 RMS= 0.82151E-03 Markov E=    -401.9369591     t=   172489.2
Qu      44436 E=     -385.9318937118 steps=  610 RMS= 0.92691E-03 Markov E=    -401.9369591     t=   172491.3
Qu      44437 E=     -401.9369776246 steps=  569 RMS= 0.96351E-03 Markov E=    -401.9369591     t=   172493.1
Qu      44438 E=     -398.7518995401 steps=  486 RMS= 0.88424E-03 Markov E=    -401.9369776     t=   172494.6
WARNING - Quench   44439  did not converge
Qu      44439 E=  1644848.9152057300 steps=10000 RMS=  3.3727     Markov E=    -401.9369776     t=   172539.9
Qu      44440 E=     -400.0490703002 steps=  384 RMS= 0.88575E-03 Markov E=    -401.9369776     t=   172540.9
Qu      44441 E=     -401.9369784237 steps=  526 RMS= 0.91883E-03 Markov E=    -401.9369776     t=   172542.6
Qu      44442 E=     -394.4382468756 steps=  486 RMS= 0.61357E-03 Markov E=    -401.9369784     t=   172544.0
Qu      44443 E=     -395.5693508776 steps=  458 RMS= 0.74272E-03 Markov E=    -401.9369784     t=   172545.4
Qu      44444 E=     -401.9369711482 steps=  292 RMS= 0.85635E-03 Markov E=    -401.9369784     t=   172546.1
Qu      44445 E=     -398.2932883793 steps=  445 RMS= 0.97073E-03 Markov E=    -401.9369711     t=   172547.4
Qu      44446 E=     -396.5012981643 steps=  461 RMS= 0.77309E-03 Markov E=    -401.9369711     t=   172548.8
Qu      44447 E=     -399.4995374602 steps=  691 RMS= 0.97844E-03 Markov E=    -396.5012982     t=   172551.2
Qu      44448 E=     -396.2399797230 steps=  637 RMS= 0.81961E-03 Markov E=    -399.4995375     t=   172553.3
Qu      44449 E=     -396.2353313141 steps=  546 RMS= 0.64243E-03 Markov E=    -396.2399797     t=   172555.0
Qu      44450 E=     -386.6829379994 steps=  730 RMS= 0.79554E-03 Markov E=    -396.2353313     t=   172557.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      44451 E=     -387.6815759769 steps=  609 RMS= 0.63309E-03 Markov E=    -396.2353313     t=   172559.4
Qu      44452 E=     -396.2353206760 steps=  516 RMS= 0.73696E-03 Markov E=    -396.2353313     t=   172560.9
WARNING - Quench   44453  did not converge
Qu      44453 E=   919923.9763546879 steps=10000 RMS= 0.57076E-01 Markov E=    -396.2353207     t=   172606.2
Qu      44454 E=     -399.4995927105 steps=  620 RMS= 0.92872E-03 Markov E=    -396.2353207     t=   172608.3
Qu      44455 E=     -400.9101483866 steps=  406 RMS= 0.74127E-03 Markov E=    -399.4995927     t=   172609.5
Qu      44456 E=     -400.9101462055 steps=  426 RMS= 0.89723E-03 Markov E=    -400.9101484     t=   172610.7
Qu      44457 E=     -401.3601834721 steps=  414 RMS= 0.85950E-03 Markov E=    -400.9101462     t=   172611.9
Qu      44458 E=     -386.3873292871 steps=  754 RMS= 0.81535E-03 Markov E=    -401.3601835     t=   172614.4
Qu      44459 E=     -400.9101543778 steps=  622 RMS= 0.69917E-03 Markov E=    -401.3601835     t=   172616.5
Qu      44460 E=     -396.0148294159 steps=  448 RMS= 0.98711E-03 Markov E=    -401.3601835     t=   172617.8
Qu      44461 E=     -401.3723066394 steps=  737 RMS= 0.96650E-03 Markov E=    -401.3601835     t=   172620.3
Qu      44462 E=     -402.2818627037 steps=  752 RMS= 0.85678E-03 Markov E=    -401.3723066     t=   172622.9
Qu      44463 E=     -393.6916849313 steps=  550 RMS= 0.92575E-03 Markov E=    -402.2818627     t=   172624.7
Qu      44464 E=     -404.3468435168 steps=  461 RMS= 0.92295E-03 Markov E=    -402.2818627     t=   172626.1
Qu      44465 E=     -386.3872773453 steps=  749 RMS= 0.86812E-03 Markov E=    -404.3468435     t=   172628.6
Qu      44466 E=     -404.3299755642 steps=  687 RMS= 0.99389E-03 Markov E=    -404.3468435     t=   172630.9
Qu      44467 E=     -381.7041940019 steps=  675 RMS= 0.95265E-03 Markov E=    -404.3299756     t=   172633.2
WARNING - Quench   44468  did not converge
Qu      44468 E=  1003921.0186369300 steps=10000 RMS= 0.73495     Markov E=    -404.3299756     t=   172679.4
Qu      44469 E=     -391.8624597551 steps=  840 RMS= 0.96705E-03 Markov E=    -404.3299756     t=   172682.3
Qu      44470 E=     -395.2544932684 steps=  501 RMS= 0.89840E-03 Markov E=    -404.3299756     t=   172683.8
Qu      44471 E=     -394.0165840297 steps=  514 RMS= 0.97814E-03 Markov E=    -404.3299756     t=   172685.4
Qu      44472 E=     -400.9344033970 steps=  483 RMS= 0.77636E-03 Markov E=    -404.3299756     t=   172686.9
Qu      44473 E=     -384.9168566307 steps=  506 RMS= 0.94992E-03 Markov E=    -404.3299756     t=   172688.4
Qu      44474 E=     -404.3468003465 steps=  475 RMS= 0.99330E-03 Markov E=    -404.3299756     t=   172689.8
Qu      44475 E=     -404.3468335466 steps=  382 RMS= 0.90475E-03 Markov E=    -404.3468003     t=   172690.9
Qu      44476 E=     -394.3981489269 steps=  495 RMS= 0.96603E-03 Markov E=    -404.3468335     t=   172692.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44477  did not converge
Qu      44477 E=   407363.3636513876 steps= 7706 RMS= 0.50518E-02 Markov E=    -404.3468335     t=   172728.0
Qu      44478 E=     -399.9064720876 steps=  620 RMS= 0.83742E-03 Markov E=    -404.3468335     t=   172730.0
Qu      44479 E=     -404.3467778654 steps=  506 RMS= 0.90281E-03 Markov E=    -404.3468335     t=   172731.5
Qu      44480 E=     -399.3959635978 steps=  400 RMS= 0.68655E-03 Markov E=    -404.3467779     t=   172732.7
Qu      44481 E=     -404.3468277210 steps=  578 RMS= 0.95807E-03 Markov E=    -404.3467779     t=   172734.5
Qu      44482 E=     -402.5168105984 steps=  482 RMS= 0.94642E-03 Markov E=    -404.3468277     t=   172736.0
Qu      44483 E=     -387.2567535582 steps=  518 RMS= 0.79914E-03 Markov E=    -402.5168106     t=   172737.6
Qu      44484 E=     -404.3486478704 steps=  566 RMS= 0.81481E-03 Markov E=    -402.5168106     t=   172739.4
Qu      44485 E=     -398.7928884166 steps=  797 RMS= 0.81628E-03 Markov E=    -404.3486479     t=   172742.3
Qu      44486 E=     -404.3468399562 steps=  469 RMS= 0.92604E-03 Markov E=    -404.3486479     t=   172743.7
Qu      44487 E=     -395.7515150560 steps=  684 RMS= 0.89624E-03 Markov E=    -404.3468400     t=   172746.0
Qu      44488 E=     -376.7894882141 steps=  556 RMS= 0.92395E-03 Markov E=    -404.3468400     t=   172747.7
Qu      44489 E=     -404.3618260695 steps=  674 RMS= 0.76802E-03 Markov E=    -404.3468400     t=   172749.9
Qu      44490 E=     -396.2521015368 steps=  641 RMS= 0.94287E-03 Markov E=    -404.3618261     t=   172752.1
Qu      44491 E=     -401.3602482694 steps=  476 RMS= 0.76476E-03 Markov E=    -404.3618261     t=   172753.5
Qu      44492 E=     -389.1705138982 steps=  802 RMS= 0.96642E-03 Markov E=    -404.3618261     t=   172756.3
Qu      44493 E=     -395.7339158541 steps=  512 RMS= 0.96173E-03 Markov E=    -404.3618261     t=   172757.9
Qu      44494 E=     -400.9101268027 steps=  435 RMS= 0.95296E-03 Markov E=    -404.3618261     t=   172759.2
Qu      44495 E=     -404.3468436057 steps=  407 RMS= 0.91859E-03 Markov E=    -404.3618261     t=   172760.3
Qu      44496 E=     -399.0624323883 steps=  422 RMS= 0.76001E-03 Markov E=    -404.3468436     t=   172761.5
Qu      44497 E=     -402.5167405610 steps=  360 RMS= 0.91546E-03 Markov E=    -404.3468436     t=   172762.5
Qu      44498 E=     -388.7447582893 steps=  598 RMS= 0.75001E-03 Markov E=    -404.3468436     t=   172764.5
Qu      44499 E=     -401.3602451610 steps=  529 RMS= 0.72467E-03 Markov E=    -404.3468436     t=   172766.1
Qu      44500 E=     -404.3468281329 steps=  404 RMS= 0.94783E-03 Markov E=    -404.3468436     t=   172767.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      44501 E=     -393.8870570786 steps=  521 RMS= 0.67375E-03 Markov E=    -404.3468281     t=   172768.9
Qu      44502 E=     -389.1433989682 steps=  537 RMS= 0.70924E-03 Markov E=    -404.3468281     t=   172770.6
Qu      44503 E=     -391.8626513197 steps=  603 RMS= 0.92074E-03 Markov E=    -404.3468281     t=   172772.6
Qu      44504 E=     -392.0116257458 steps=  931 RMS= 0.77610E-03 Markov E=    -404.3468281     t=   172775.9
Qu      44505 E=     -392.3035600370 steps=  565 RMS= 0.87141E-03 Markov E=    -404.3468281     t=   172777.8
Qu      44506 E=     -385.0117036863 steps=  590 RMS= 0.93238E-03 Markov E=    -404.3468281     t=   172779.7
WARNING - Quench   44507  did not converge
Qu      44507 E=   942168.9241738782 steps=10000 RMS=  1.6118     Markov E=    -404.3468281     t=   172825.4
Qu      44508 E=     -391.1421040457 steps=  606 RMS= 0.88488E-03 Markov E=    -404.3468281     t=   172827.4
Qu      44509 E=     -393.2130170446 steps=  757 RMS= 0.84497E-03 Markov E=    -404.3468281     t=   172830.1
Qu      44510 E=     -404.8165626008 steps=  698 RMS= 0.90583E-03 Markov E=    -404.3468281     t=   172832.5
Qu      44511 E=     -391.7746756152 steps=  864 RMS= 0.97598E-03 Markov E=    -404.8165626     t=   172835.6
Qu      44512 E=     -401.8663340227 steps=  531 RMS= 0.91578E-03 Markov E=    -404.8165626     t=   172837.2
Qu      44513 E=     -397.9005494434 steps=  449 RMS= 0.93098E-03 Markov E=    -404.8165626     t=   172838.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44514  did not converge
Qu      44514 E=  1644854.6507369510 steps= 4895 RMS= 0.32822E-01 Markov E=    -404.8165626     t=   172860.5
Qu      44515 E=     -385.2956455079 steps=  607 RMS= 0.88775E-03 Markov E=    -404.8165626     t=   172862.5
Qu      44516 E=     -364.9925226223 steps=  558 RMS= 0.98029E-03 Markov E=    -404.8165626     t=   172864.2
Qu      44517 E=     -404.8479500993 steps=  833 RMS= 0.84380E-03 Markov E=    -404.8165626     t=   172867.2
Qu      44518 E=     -404.8165965277 steps=  361 RMS= 0.98786E-03 Markov E=    -404.8479501     t=   172868.2
Qu      44519 E=     -400.9062032954 steps=  489 RMS= 0.96292E-03 Markov E=    -404.8165965     t=   172869.7
Qu      44520 E=     -387.5207504101 steps=  515 RMS= 0.97565E-03 Markov E=    -404.8165965     t=   172871.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44521  did not converge
Qu      44521 E=     2677.1351688036 steps=  123 RMS=  17786.     Markov E=    -404.8165965     t=   172872.3
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      44522 E=     -398.5036044280 steps=  685 RMS= 0.77808E-03 Markov E=    -404.8165965     t=   172874.7
Qu      44523 E=     -401.6348362796 steps=  412 RMS= 0.86424E-03 Markov E=    -404.8165965     t=   172875.8
Qu      44524 E=     -399.6545727571 steps=  595 RMS= 0.89455E-03 Markov E=    -404.8165965     t=   172877.8
Qu      44525 E=     -404.3467949569 steps=  355 RMS= 0.99470E-03 Markov E=    -404.8165965     t=   172878.7
Qu      44526 E=     -404.3468436155 steps=  539 RMS= 0.92673E-03 Markov E=    -404.3467950     t=   172880.4
Qu      44527 E=     -399.9041643496 steps=  377 RMS= 0.78432E-03 Markov E=    -404.3468436     t=   172881.5
Qu      44528 E=     -393.8664062062 steps=  645 RMS= 0.97975E-03 Markov E=    -404.3468436     t=   172883.7
Qu      44529 E=     -404.3468334770 steps=  500 RMS= 0.81033E-03 Markov E=    -404.3468436     t=   172885.2
Qu      44530 E=     -404.3468231685 steps=  502 RMS= 0.82766E-03 Markov E=    -404.3468335     t=   172886.7
Qu      44531 E=     -404.3468436138 steps=  582 RMS= 0.90062E-03 Markov E=    -404.3468232     t=   172888.7
Qu      44532 E=     -401.6348604959 steps=  703 RMS= 0.79838E-03 Markov E=    -404.3468436     t=   172891.1
Qu      44533 E=     -402.4971255386 steps=  768 RMS= 0.97602E-03 Markov E=    -404.3468436     t=   172893.8
Qu      44534 E=     -395.7515335443 steps=  823 RMS= 0.79188E-03 Markov E=    -402.4971255     t=   172896.7
Qu      44535 E=     -401.3620816493 steps=  676 RMS= 0.82624E-03 Markov E=    -402.4971255     t=   172899.0
Qu      44536 E=     -404.3468467358 steps=  476 RMS= 0.89535E-03 Markov E=    -402.4971255     t=   172900.4
Qu      44537 E=     -404.3468109793 steps=  389 RMS= 0.99532E-03 Markov E=    -404.3468467     t=   172901.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44538  did not converge
Qu      44538 E=   419331.3463604517 steps= 8501 RMS= 0.76524E-02 Markov E=    -404.3468110     t=   172939.8
Qu      44539 E=     -404.3468156813 steps=  484 RMS= 0.94662E-03 Markov E=    -404.3468110     t=   172941.2
Qu      44540 E=     -404.3754668368 steps=  747 RMS= 0.76221E-03 Markov E=    -404.3468157     t=   172943.9
Qu      44541 E=     -378.5224633283 steps= 1130 RMS= 0.76155E-03 Markov E=    -404.3754668     t=   172948.3
Qu      44542 E=     -396.2884333188 steps=  465 RMS= 0.83975E-03 Markov E=    -404.3754668     t=   172949.7
Qu      44543 E=     -378.2701607824 steps=  662 RMS= 0.83449E-03 Markov E=    -404.3754668     t=   172951.9
Qu      44544 E=     -384.6619144300 steps=  964 RMS= 0.87094E-03 Markov E=    -404.3754668     t=   172955.5
Qu      44545 E=     -400.9343753021 steps=  494 RMS= 0.94800E-03 Markov E=    -404.3754668     t=   172957.0
Qu      44546 E=     -401.3601987232 steps=  533 RMS= 0.72299E-03 Markov E=    -404.3754668     t=   172958.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44547  did not converge
Qu      44547 E=   418583.9332395337 steps= 5988 RMS= 0.20309E-01 Markov E=    -404.3754668     t=   172985.3
Qu      44548 E=     -399.3959449805 steps=  481 RMS= 0.93911E-03 Markov E=    -404.3754668     t=   172986.7
Qu      44549 E=     -397.5022381418 steps=  424 RMS= 0.81984E-03 Markov E=    -404.3754668     t=   172987.9
Qu      44550 E=     -393.6003543058 steps=  419 RMS= 0.78349E-03 Markov E=    -404.3754668     t=   172989.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44551  did not converge
Qu      44551 E=   557870.3248329341 steps= 5232 RMS= 0.12078E-01 Markov E=    -404.3754668     t=   173012.9
Qu      44552 E=     -379.6051496448 steps=  696 RMS= 0.84759E-03 Markov E=    -404.3754668     t=   173015.2
Qu      44553 E=     -399.9041546147 steps=  427 RMS= 0.91121E-03 Markov E=    -404.3754668     t=   173016.4
Qu      44554 E=     -399.9041518162 steps=  421 RMS= 0.98273E-03 Markov E=    -404.3754668     t=   173017.6
Qu      44555 E=     -404.3469158022 steps=  571 RMS= 0.67664E-03 Markov E=    -404.3754668     t=   173019.5
Qu      44556 E=     -399.9041480188 steps=  499 RMS= 0.95953E-03 Markov E=    -404.3469158     t=   173021.0
Qu      44557 E=     -393.3335419324 steps=  556 RMS= 0.82513E-03 Markov E=    -404.3469158     t=   173022.8
Qu      44558 E=     -400.9344233444 steps=  486 RMS= 0.78200E-03 Markov E=    -404.3469158     t=   173024.3
Qu      44559 E=     -402.5167766553 steps=  475 RMS= 0.90797E-03 Markov E=    -404.3469158     t=   173025.7
Qu      44560 E=     -404.3468168720 steps=  372 RMS= 0.92958E-03 Markov E=    -404.3469158     t=   173026.7
Qu      44561 E=     -396.9777856730 steps=  440 RMS= 0.86244E-03 Markov E=    -404.3468169     t=   173028.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44562  did not converge
Qu      44562 E=   919923.3396796673 steps= 7002 RMS= 0.11576E-01 Markov E=    -404.3468169     t=   173059.2
Qu      44563 E=     -402.5167534554 steps=  380 RMS= 0.99652E-03 Markov E=    -404.3468169     t=   173060.3
Qu      44564 E=     -397.1938642479 steps=  768 RMS= 0.90885E-03 Markov E=    -404.3468169     t=   173063.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44565  did not converge
Qu      44565 E=     -385.7840314803 steps=  989 RMS= 0.24895E-02 Markov E=    -404.3468169     t=   173067.0
Qu      44566 E=     -401.4147619665 steps=  441 RMS= 0.82905E-03 Markov E=    -404.3468169     t=   173068.3
WARNING - Quench   44567  did not converge
Qu      44567 E=  2740808.1169711410 steps=10000 RMS=  1.4941     Markov E=    -404.3468169     t=   173113.3
Qu      44568 E=     -397.3966764278 steps=  376 RMS= 0.89343E-03 Markov E=    -404.3468169     t=   173114.3
Qu      44569 E=     -394.1568114532 steps=  476 RMS= 0.91948E-03 Markov E=    -397.3966764     t=   173115.7
Qu      44570 E=     -383.1593822148 steps=  741 RMS= 0.75158E-03 Markov E=    -397.3966764     t=   173118.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44571  did not converge
Qu      44571 E=   418575.7998946480 steps= 5054 RMS= 0.67759E-02 Markov E=    -397.3966764     t=   173141.2
WARNING - Quench   44572  did not converge
Qu      44572 E=   971909.0794517423 steps=10000 RMS= 0.64573     Markov E=    -397.3966764     t=   173195.8
Qu      44573 E=     -388.8983036787 steps=  650 RMS= 0.96380E-03 Markov E=    -397.3966764     t=   173198.4
Qu      44574 E=     -390.8023884131 steps=  375 RMS= 0.93856E-03 Markov E=    -397.3966764     t=   173199.5
Qu      44575 E=     -401.3602310687 steps=  393 RMS= 0.72911E-03 Markov E=    -397.3966764     t=   173200.6
Qu      44576 E=     -401.1140268192 steps=  468 RMS= 0.77118E-03 Markov E=    -401.3602311     t=   173202.2
Qu      44577 E=     -386.3512513846 steps=  643 RMS= 0.91212E-03 Markov E=    -401.1140268     t=   173204.6
Qu      44578 E=     -389.1711368561 steps=  640 RMS= 0.84844E-03 Markov E=    -401.1140268     t=   173207.0
Qu      44579 E=     -395.7514302154 steps=  675 RMS= 0.95652E-03 Markov E=    -401.1140268     t=   173209.6
Qu      44580 E=     -396.4018403263 steps=  929 RMS= 0.93788E-03 Markov E=    -401.1140268     t=   173213.6
Qu      44581 E=     -401.1140213674 steps=  632 RMS= 0.92793E-03 Markov E=    -401.1140268     t=   173216.1
Qu      44582 E=     -387.9585285836 steps= 1149 RMS= 0.81191E-03 Markov E=    -401.1140214     t=   173220.9
Qu      44583 E=     -395.3558172096 steps=  528 RMS= 0.99423E-03 Markov E=    -401.1140214     t=   173222.8
Qu      44584 E=     -398.9956006104 steps=  418 RMS= 0.79830E-03 Markov E=    -401.1140214     t=   173224.0
Qu      44585 E=     -401.4147636793 steps=  607 RMS= 0.95282E-03 Markov E=    -401.1140214     t=   173226.3
Qu      44586 E=     -400.3561493433 steps=  631 RMS= 0.88083E-03 Markov E=    -401.4147637     t=   173228.7
Qu      44587 E=     -399.4995638536 steps=  684 RMS= 0.77918E-03 Markov E=    -401.4147637     t=   173231.5
Qu      44588 E=     -404.3618034710 steps=  539 RMS= 0.95833E-03 Markov E=    -401.4147637     t=   173233.4
Qu      44589 E=     -404.3468187137 steps=  406 RMS= 0.83204E-03 Markov E=    -404.3618035     t=   173234.7
Qu      44590 E=     -380.8696648039 steps=  807 RMS= 0.84543E-03 Markov E=    -404.3468187     t=   173237.9
WARNING - Quench   44591  did not converge
Qu      44591 E=  1063726.1293574120 steps=10000 RMS= 0.16003     Markov E=    -404.3468187     t=   173292.2
Qu      44592 E=     -404.3468215766 steps=  462 RMS= 0.99278E-03 Markov E=    -404.3468187     t=   173293.7
Qu      44593 E=     -398.0549409746 steps=  486 RMS= 0.85689E-03 Markov E=    -404.3468216     t=   173295.3
Qu      44594 E=     -404.3580914857 steps=  836 RMS= 0.88016E-03 Markov E=    -404.3468216     t=   173298.9
Qu      44595 E=     -404.3468036160 steps=  612 RMS= 0.75724E-03 Markov E=    -404.3580915     t=   173301.2
Qu      44596 E=     -391.8436604736 steps=  890 RMS= 0.67195E-03 Markov E=    -404.3468036     t=   173304.9
Qu      44597 E=     -404.3465130202 steps=  541 RMS= 0.98504E-03 Markov E=    -404.3468036     t=   173306.9
Qu      44598 E=     -391.8436115481 steps=  844 RMS= 0.94624E-03 Markov E=    -404.3465130     t=   173310.4
Qu      44599 E=     -402.5167306916 steps=  416 RMS= 0.96785E-03 Markov E=    -404.3465130     t=   173311.7
Qu      44600 E=     -395.5488290793 steps=  644 RMS= 0.95243E-03 Markov E=    -404.3465130     t=   173314.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      44601 E=     -382.3162490654 steps=  906 RMS= 0.80675E-03 Markov E=    -404.3465130     t=   173318.2
Qu      44602 E=     -404.3468264091 steps=  455 RMS= 0.94039E-03 Markov E=    -404.3465130     t=   173319.7
Qu      44603 E=     2972.0506827806 steps=  902 RMS= 0.78051E-03 Markov E=    -404.3468264     t=   173323.6
Qu      44604 E=     -404.8166393946 steps=  772 RMS= 0.70561E-03 Markov E=    -404.3468264     t=   173326.8
Qu      44605 E=     -393.2983015643 steps=  371 RMS= 0.99225E-03 Markov E=    -404.8166394     t=   173327.9
Qu      44606 E=     -392.5881000306 steps=  512 RMS= 0.93479E-03 Markov E=    -404.8166394     t=   173329.7
Qu      44607 E=     -381.4735909023 steps=  795 RMS= 0.73990E-03 Markov E=    -404.8166394     t=   173333.0
Qu      44608 E=     -398.8643008956 steps=  606 RMS= 0.93133E-03 Markov E=    -404.8166394     t=   173335.3
Qu      44609 E=     -399.1126084784 steps=  728 RMS= 0.89095E-03 Markov E=    -404.8166394     t=   173338.2
Qu      44610 E=     -404.8166361503 steps=  395 RMS= 0.72064E-03 Markov E=    -404.8166394     t=   173339.4
Qu      44611 E=     -404.8165959936 steps=  440 RMS= 0.92146E-03 Markov E=    -404.8166362     t=   173340.9
Qu      44612 E=     -404.8166513442 steps=  409 RMS= 0.93001E-03 Markov E=    -404.8165960     t=   173342.1
Qu      44613 E=     -391.7006970166 steps=  830 RMS= 0.75550E-03 Markov E=    -404.8166513     t=   173345.7
Qu      44614 E=     -391.3240037661 steps=  595 RMS= 0.74339E-03 Markov E=    -404.8166513     t=   173347.9
Qu      44615 E=     -404.8166536169 steps=  475 RMS= 0.51202E-03 Markov E=    -404.8166513     t=   173349.5
Qu      44616 E=     -404.8166133186 steps=  609 RMS= 0.86489E-03 Markov E=    -404.8166536     t=   173351.8
Qu      44617 E=     -404.8166454829 steps=  433 RMS= 0.82310E-03 Markov E=    -404.8166133     t=   173353.2
WARNING - Quench   44618  did not converge
Qu      44618 E=   418575.1629664080 steps=10000 RMS= 0.44119E-02 Markov E=    -404.8166455     t=   173408.9
Qu      44619 E=     -378.8798213985 steps= 1048 RMS= 0.79983E-03 Markov E=    -404.8166455     t=   173413.6
Qu      44620 E=     -404.8166261805 steps=  434 RMS= 0.87470E-03 Markov E=    -404.8166455     t=   173415.0
Qu      44621 E=     -401.2060630349 steps=  816 RMS= 0.84877E-03 Markov E=    -404.8166262     t=   173418.4
Qu      44622 E=     -401.3738923848 steps= 1139 RMS= 0.85287E-03 Markov E=    -401.2060630     t=   173423.4
Qu      44623 E=     -391.0829296124 steps=  402 RMS= 0.70473E-03 Markov E=    -401.3738924     t=   173424.6
Qu      44624 E=     -388.7208538948 steps=  565 RMS= 0.98304E-03 Markov E=    -401.3738924     t=   173426.6
Qu      44625 E=     -389.5039065465 steps=  810 RMS= 0.98224E-03 Markov E=    -401.3738924     t=   173430.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44626  did not converge
Qu      44626 E=   562157.3290573857 steps= 8638 RMS= 0.27821E-02 Markov E=    -401.3738924     t=   173477.2
Qu      44627 E=     -387.6593817240 steps=  594 RMS= 0.88255E-03 Markov E=    -401.3738924     t=   173479.4
Qu      44628 E=     -400.7797063528 steps=  717 RMS= 0.87799E-03 Markov E=    -401.3738924     t=   173482.3
Qu      44629 E=     -404.5272764744 steps= 1257 RMS= 0.99629E-03 Markov E=    -400.7797064     t=   173488.0
Qu      44630 E=     -404.5272756863 steps=  480 RMS= 0.76512E-03 Markov E=    -404.5272765     t=   173489.7
Qu      44631 E=     3309.3133111034 steps=  859 RMS= 0.98271E-03 Markov E=    -404.5272757     t=   173493.3
Qu      44632 E=     -407.0774713047 steps=  494 RMS= 0.96192E-03 Markov E=    -404.5272757     t=   173495.0
Qu      44633 E=     -403.6884501938 steps=  794 RMS= 0.99011E-03 Markov E=    -407.0774713     t=   173498.2
Qu      44634 E=     -397.8990595166 steps=  692 RMS= 0.89665E-03 Markov E=    -407.0774713     t=   173501.0
Qu      44635 E=     -381.7619192943 steps=  851 RMS= 0.87138E-03 Markov E=    -407.0774713     t=   173504.5
WARNING - Quench   44636  did not converge
Qu      44636 E=  1740576.1815338600 steps=10000 RMS=  3.6836     Markov E=    -407.0774713     t=   173559.2
Qu      44637 E=     -407.0774285219 steps=  387 RMS= 0.90336E-03 Markov E=    -407.0774713     t=   173560.4
Qu      44638 E=     -397.6974175150 steps=  651 RMS= 0.91811E-03 Markov E=    -407.0774285     t=   173562.9
Qu      44639 E=     -392.0785131392 steps=  755 RMS= 0.96706E-03 Markov E=    -407.0774285     t=   173565.9
Qu      44640 E=     -407.0775050401 steps=  350 RMS= 0.87165E-03 Markov E=    -407.0774285     t=   173566.9
Qu      44641 E=     -403.5372081818 steps=  951 RMS= 0.76095E-03 Markov E=    -407.0775050     t=   173570.3
Qu      44642 E=     -401.5227558962 steps=  557 RMS= 0.93887E-03 Markov E=    -407.0775050     t=   173572.1
Qu      44643 E=     -397.8577886180 steps=  513 RMS= 0.98014E-03 Markov E=    -407.0775050     t=   173573.7
Qu      44644 E=     -408.3436268076 steps=  431 RMS= 0.87525E-03 Markov E=    -407.0775050     t=   173574.9
Qu      44645 E=     -383.7894004767 steps= 1132 RMS= 0.85965E-03 Markov E=    -408.3436268     t=   173579.2
Qu      44646 E=     -403.2588123645 steps=  759 RMS= 0.89372E-03 Markov E=    -408.3436268     t=   173581.8
Qu      44647 E=     -383.9791582254 steps=  867 RMS= 0.77971E-03 Markov E=    -408.3436268     t=   173585.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44648  did not converge
Qu      44648 E=   418575.9338842058 steps= 9022 RMS= 0.25845E-02 Markov E=    -408.3436268     t=   173626.0
Qu      44649 E=     -390.1714054908 steps=  545 RMS= 0.74271E-03 Markov E=    -408.3436268     t=   173627.7
Qu      44650 E=     -408.3436364192 steps=  464 RMS= 0.99076E-03 Markov E=    -408.3436268     t=   173629.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      44651 E=     -408.3436111622 steps=  428 RMS= 0.88240E-03 Markov E=    -408.3436364     t=   173630.3
Qu      44652 E=     -395.0139878277 steps=  607 RMS= 0.99329E-03 Markov E=    -408.3436112     t=   173632.4
Qu      44653 E=     -378.2232073199 steps=  497 RMS= 0.92289E-03 Markov E=    -408.3436112     t=   173633.9
Qu      44654 E=     -408.3436415529 steps=  427 RMS= 0.88857E-03 Markov E=    -408.3436112     t=   173635.1
WARNING - Quench   44655  did not converge
Qu      44655 E=  1003924.6652516480 steps=10000 RMS=  3.6591     Markov E=    -408.3436416     t=   173681.1
Qu      44656 E=     -408.2941627126 steps=  645 RMS= 0.66836E-03 Markov E=    -408.3436416     t=   173683.2
Qu      44657 E=     -408.3436403205 steps=  445 RMS= 0.83728E-03 Markov E=    -408.2941627     t=   173684.5
Qu      44658 E=     -394.1495667356 steps=  381 RMS= 0.97385E-03 Markov E=    -408.3436403     t=   173685.6
Qu      44659 E=     -408.3436329489 steps=  513 RMS= 0.78924E-03 Markov E=    -408.3436403     t=   173687.1
Qu      44660 E=     -383.2986052744 steps=  966 RMS= 0.90810E-03 Markov E=    -408.3436329     t=   173690.7
Qu      44661 E=     -397.7742052066 steps=  368 RMS= 0.90663E-03 Markov E=    -408.3436329     t=   173691.7
Qu      44662 E=     -408.3436344717 steps=  700 RMS= 0.84548E-03 Markov E=    -408.3436329     t=   173694.1
Qu      44663 E=     -384.7439558383 steps= 1087 RMS= 0.75980E-03 Markov E=    -408.3436345     t=   173698.2
Qu      44664 E=     -408.3435937977 steps=  430 RMS= 0.93663E-03 Markov E=    -408.3436345     t=   173699.4
Qu      44665 E=     -401.2852801048 steps=  420 RMS= 0.96571E-03 Markov E=    -408.3435938     t=   173700.6
Qu      44666 E=     -398.0921693929 steps=  733 RMS= 0.99031E-03 Markov E=    -408.3435938     t=   173703.2
Qu      44667 E=     -390.0932690682 steps=  835 RMS= 0.88255E-03 Markov E=    -408.3435938     t=   173706.2
Qu      44668 E=     3311.1474526446 steps=  712 RMS= 0.94085E-03 Markov E=    -408.3435938     t=   173708.6
Qu      44669 E=     -404.6595225107 steps=  482 RMS= 0.97159E-03 Markov E=    -408.3435938     t=   173710.1
Qu      44670 E=     -408.3436083887 steps=  348 RMS= 0.99768E-03 Markov E=    -408.3435938     t=   173711.0
Qu      44671 E=     -393.4523569838 steps=  882 RMS= 0.91007E-03 Markov E=    -408.3436084     t=   173714.1
Qu      44672 E=     -398.3225431449 steps=  476 RMS= 0.89072E-03 Markov E=    -408.3436084     t=   173715.5
Qu      44673 E=     -408.3080859854 steps= 1189 RMS= 0.83197E-03 Markov E=    -408.3436084     t=   173720.0
Qu      44674 E=     -397.4689978413 steps=  444 RMS= 0.91871E-03 Markov E=    -408.3080860     t=   173721.3
Qu      44675 E=     -397.0534903793 steps=  798 RMS= 0.97772E-03 Markov E=    -408.3080860     t=   173724.1
Qu      44676 E=     2100.2660665460 steps= 1082 RMS= 0.88642E-03 Markov E=    -408.3080860     t=   173728.2
Qu      44677 E=     -406.7319407642 steps=  735 RMS= 0.83391E-03 Markov E=    -408.3080860     t=   173730.8
Qu      44678 E=     -388.9414684176 steps=  709 RMS= 0.89777E-03 Markov E=    -408.3080860     t=   173733.3
Qu      44679 E=     -397.3555500324 steps=  449 RMS= 0.88241E-03 Markov E=    -408.3080860     t=   173734.6
WARNING - Quench   44680  did not converge
Qu      44680 E=   940254.4402381105 steps=10000 RMS=  4.9731     Markov E=    -408.3080860     t=   173780.4
Qu      44681 E=     -403.7019975245 steps=  425 RMS= 0.94623E-03 Markov E=    -408.3080860     t=   173781.6
Qu      44682 E=     -398.4738376697 steps=  717 RMS= 0.77812E-03 Markov E=    -408.3080860     t=   173784.2
Qu      44683 E=     -395.2885242183 steps=  506 RMS= 0.98245E-03 Markov E=    -408.3080860     t=   173785.7
Qu      44684 E=     -402.8976505959 steps=  439 RMS= 0.86496E-03 Markov E=    -408.3080860     t=   173787.0
Qu      44685 E=     -402.8976435946 steps=  504 RMS= 0.99297E-03 Markov E=    -402.8976506     t=   173788.5
Qu      44686 E=     -399.7931630179 steps=  458 RMS= 0.85501E-03 Markov E=    -402.8976436     t=   173789.9
Qu      44687 E=     -394.0875848086 steps=  654 RMS= 0.75183E-03 Markov E=    -402.8976436     t=   173792.1
Qu      44688 E=     -401.2227679249 steps=  946 RMS= 0.78009E-03 Markov E=    -402.8976436     t=   173795.5
Qu      44689 E=     -402.2936472141 steps=  953 RMS= 0.90560E-03 Markov E=    -402.8976436     t=   173799.0
Qu      44690 E=     -391.2115770869 steps=  818 RMS= 0.87142E-03 Markov E=    -402.8976436     t=   173801.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44691  did not converge
Qu      44691 E=   557871.7009019601 steps= 5798 RMS= 0.45337E-01 Markov E=    -402.8976436     t=   173828.7
Qu      44692 E=     -396.4682617976 steps=  650 RMS= 0.86161E-03 Markov E=    -402.8976436     t=   173830.9
Qu      44693 E=     -402.8976394614 steps=  383 RMS= 0.95219E-03 Markov E=    -402.8976436     t=   173832.0
Qu      44694 E=     -406.7319582297 steps=  434 RMS= 0.89270E-03 Markov E=    -402.8976395     t=   173833.2
Qu      44695 E=     -397.8990774402 steps=  703 RMS= 0.81121E-03 Markov E=    -406.7319582     t=   173835.6
Qu      44696 E=     -406.7319110663 steps=  381 RMS= 0.96551E-03 Markov E=    -406.7319582     t=   173836.7
Qu      44697 E=     -406.7319357667 steps=  365 RMS= 0.82813E-03 Markov E=    -406.7319111     t=   173837.7
Qu      44698 E=     -381.1751186026 steps=  585 RMS= 0.92814E-03 Markov E=    -406.7319358     t=   173839.6
Qu      44699 E=     -399.2103891284 steps=  900 RMS= 0.61064E-03 Markov E=    -406.7319358     t=   173842.9
Qu      44700 E=     -403.7019731810 steps=  675 RMS= 0.92061E-03 Markov E=    -406.7319358     t=   173845.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      44701 E=     -365.3155181826 steps=  821 RMS= 0.99807E-03 Markov E=    -406.7319358     t=   173848.4
Qu      44702 E=     -398.2213505670 steps=  385 RMS= 0.90576E-03 Markov E=    -406.7319358     t=   173849.4
Qu      44703 E=     -389.5444282291 steps=  710 RMS= 0.88482E-03 Markov E=    -406.7319358     t=   173851.9
Qu      44704 E=     -402.8976404120 steps=  468 RMS= 0.90235E-03 Markov E=    -406.7319358     t=   173853.3
Qu      44705 E=     -406.7319989222 steps=  789 RMS= 0.88467E-03 Markov E=    -406.7319358     t=   173856.0
Qu      44706 E=     -406.7319576428 steps=  418 RMS= 0.83104E-03 Markov E=    -406.7319989     t=   173857.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44707  did not converge
Qu      44707 E=   407364.2924745338 steps= 4759 RMS= 0.23941E-02 Markov E=    -406.7319576     t=   173878.8
Qu      44708 E=     -387.0126711790 steps=  584 RMS= 0.79530E-03 Markov E=    -406.7319576     t=   173880.7
Qu      44709 E=     -395.7834670464 steps=  411 RMS= 0.69400E-03 Markov E=    -406.7319576     t=   173881.9
Qu      44710 E=     -403.4943803133 steps=  878 RMS= 0.61692E-03 Markov E=    -406.7319576     t=   173885.0
Qu      44711 E=     -391.5918439063 steps=  656 RMS= 0.93559E-03 Markov E=    -406.7319576     t=   173887.3
Qu      44712 E=     -379.0250368949 steps=  476 RMS= 0.91385E-03 Markov E=    -406.7319576     t=   173888.7
Qu      44713 E=     -382.9427355116 steps=  576 RMS= 0.94955E-03 Markov E=    -406.7319576     t=   173890.6
Qu      44714 E=     -406.7320714947 steps=  692 RMS= 0.70375E-03 Markov E=    -406.7319576     t=   173892.9
Qu      44715 E=     -388.1141995189 steps=  580 RMS= 0.96684E-03 Markov E=    -406.7320715     t=   173894.7
Qu      44716 E=     -389.0009060759 steps=  582 RMS= 0.87800E-03 Markov E=    -406.7320715     t=   173896.6
Qu      44717 E=     -382.7987360488 steps=  710 RMS= 0.66032E-03 Markov E=    -406.7320715     t=   173899.1
Qu      44718 E=     -406.7319313874 steps=  299 RMS= 0.82701E-03 Markov E=    -406.7320715     t=   173899.8
Qu      44719 E=     -390.9009691130 steps=  490 RMS= 0.87418E-03 Markov E=    -406.7319314     t=   173901.3
Qu      44720 E=     -406.7319590049 steps=  486 RMS= 0.71245E-03 Markov E=    -406.7319314     t=   173902.8
Qu      44721 E=     -398.2213502883 steps=  392 RMS= 0.97093E-03 Markov E=    -406.7319590     t=   173903.9
Qu      44722 E=     -402.8976248175 steps=  401 RMS= 0.98955E-03 Markov E=    -406.7319590     t=   173905.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44723  did not converge
Qu      44723 E=     -400.8198888297 steps=  984 RMS=  18.432     Markov E=    -406.7319590     t=   173908.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44724  did not converge
Qu      44724 E=   407366.8271248175 steps= 7837 RMS= 0.22695E-02 Markov E=    -406.7319590     t=   173944.5
Qu      44725 E=     -402.6152190661 steps=  445 RMS= 0.74872E-03 Markov E=    -406.7319590     t=   173945.8
Qu      44726 E=     -386.2273466725 steps=  706 RMS= 0.80489E-03 Markov E=    -406.7319590     t=   173948.2
Qu      44727 E=     -408.3080869191 steps=  465 RMS= 0.91637E-03 Markov E=    -406.7319590     t=   173949.6
WARNING - Quench   44728  did not converge
Qu      44728 E=  1740582.3116839190 steps=10000 RMS=  2.9097     Markov E=    -408.3080869     t=   173995.4
Qu      44729 E=     -402.7697879199 steps=  529 RMS= 0.96574E-03 Markov E=    -408.3080869     t=   173997.0
Qu      44730 E=     -395.2091923062 steps=  743 RMS= 0.86118E-03 Markov E=    -408.3080869     t=   173999.6
Qu      44731 E=     -404.0370441142 steps=  466 RMS= 0.96081E-03 Markov E=    -408.3080869     t=   174001.0
Qu      44732 E=     -404.0370549880 steps=  596 RMS= 0.83305E-03 Markov E=    -408.3080869     t=   174003.0
Qu      44733 E=     -404.0370320619 steps=  477 RMS= 0.94778E-03 Markov E=    -408.3080869     t=   174004.4
Qu      44734 E=     -404.0370383664 steps=  494 RMS= 0.85652E-03 Markov E=    -408.3080869     t=   174005.9
WARNING - Quench   44735  did not converge
Qu      44735 E=  1740584.9041862340 steps=10000 RMS= 0.40486     Markov E=    -404.0370384     t=   174051.5
Qu      44736 E=     -400.7195005936 steps=  736 RMS= 0.99043E-03 Markov E=    -404.0370384     t=   174054.1
Qu      44737 E=     -404.0370042359 steps=  469 RMS= 0.86437E-03 Markov E=    -404.0370384     t=   174055.5
Qu      44738 E=     -396.4743942776 steps=  461 RMS= 0.97081E-03 Markov E=    -404.0370042     t=   174056.8
Qu      44739 E=     -408.3080820978 steps=  422 RMS= 0.80950E-03 Markov E=    -404.0370042     t=   174058.0
Qu      44740 E=     -395.9820203527 steps=  442 RMS= 0.99050E-03 Markov E=    -408.3080821     t=   174059.3
Qu      44741 E=     -408.3080709911 steps=  396 RMS= 0.80913E-03 Markov E=    -408.3080821     t=   174060.4
Qu      44742 E=     -395.4840217156 steps=  801 RMS= 0.82116E-03 Markov E=    -408.3080710     t=   174063.3
Qu      44743 E=     -403.7206166750 steps=  812 RMS= 0.86980E-03 Markov E=    -408.3080710     t=   174066.2
Qu      44744 E=     -391.5686125323 steps=  671 RMS= 0.89633E-03 Markov E=    -408.3080710     t=   174068.5
Qu      44745 E=     -389.0315570514 steps=  459 RMS= 0.75630E-03 Markov E=    -408.3080710     t=   174069.8
Qu      44746 E=     -408.3080742977 steps=  384 RMS= 0.82351E-03 Markov E=    -408.3080710     t=   174070.9
Qu      44747 E=     -408.3080740823 steps=  470 RMS= 0.97925E-03 Markov E=    -408.3080743     t=   174072.3
Qu      44748 E=     -406.5941610598 steps=  952 RMS= 0.85816E-03 Markov E=    -408.3080741     t=   174075.8
Qu      44749 E=     -386.8140987940 steps=  566 RMS= 0.94364E-03 Markov E=    -408.3080741     t=   174077.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44750  did not converge
Qu      44750 E=   407360.9268032028 steps= 7868 RMS= 0.38691E-02 Markov E=    -408.3080741     t=   174113.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      44751 E=     -388.4025900918 steps=  613 RMS= 0.97131E-03 Markov E=    -408.3080741     t=   174115.8
Qu      44752 E=     -394.8056566652 steps=  553 RMS= 0.72201E-03 Markov E=    -408.3080741     t=   174117.6
Qu      44753 E=     -390.0886954489 steps=  687 RMS= 0.87313E-03 Markov E=    -408.3080741     t=   174119.9
Qu      44754 E=     -403.7019722920 steps=  337 RMS= 0.94501E-03 Markov E=    -408.3080741     t=   174120.8
Qu      44755 E=     -404.0370359700 steps=  425 RMS= 0.91151E-03 Markov E=    -408.3080741     t=   174122.0
Qu      44756 E=     -403.7019743295 steps=  455 RMS= 0.92420E-03 Markov E=    -408.3080741     t=   174123.3
Qu      44757 E=     -403.7019938567 steps=  498 RMS= 0.97013E-03 Markov E=    -408.3080741     t=   174124.9
Qu      44758 E=     -406.7319360981 steps=  376 RMS= 0.75418E-03 Markov E=    -408.3080741     t=   174125.9
Qu      44759 E=     -399.7917798601 steps=  531 RMS= 0.88574E-03 Markov E=    -408.3080741     t=   174127.6
Qu      44760 E=     -406.6043547260 steps=  420 RMS= 0.87157E-03 Markov E=    -408.3080741     t=   174128.7
Qu      44761 E=     -402.1671001673 steps=  496 RMS= 0.86525E-03 Markov E=    -406.6043547     t=   174130.3
Qu      44762 E=     -406.6043078239 steps=  424 RMS= 0.98576E-03 Markov E=    -406.6043547     t=   174131.5
Qu      44763 E=     -396.1536824615 steps=  468 RMS= 0.69605E-03 Markov E=    -406.6043078     t=   174132.9
Qu      44764 E=     -407.6040057074 steps=  451 RMS= 0.91147E-03 Markov E=    -406.6043078     t=   174134.2
Qu      44765 E=     -407.6040025341 steps=  361 RMS= 0.82183E-03 Markov E=    -407.6040057     t=   174135.1
Qu      44766 E=     -402.9937792233 steps=  518 RMS= 0.98160E-03 Markov E=    -407.6040025     t=   174136.8
Qu      44767 E=     -396.5607118679 steps=  522 RMS= 0.79765E-03 Markov E=    -407.6040025     t=   174138.4
Qu      44768 E=     -389.0358113608 steps=  506 RMS= 0.98688E-03 Markov E=    -407.6040025     t=   174140.0
Qu      44769 E=     -407.9136375848 steps=  523 RMS= 0.86515E-03 Markov E=    -407.6040025     t=   174141.6
Qu      44770 E=     2978.5091030731 steps=  551 RMS= 0.74304E-03 Markov E=    -407.9136376     t=   174143.4
Qu      44771 E=     -394.3701280421 steps=  468 RMS= 0.98734E-03 Markov E=    -407.9136376     t=   174144.8
Qu      44772 E=     -385.7423703562 steps=  543 RMS= 0.98184E-03 Markov E=    -407.9136376     t=   174146.5
Qu      44773 E=     -401.7199098549 steps=  604 RMS= 0.74648E-03 Markov E=    -407.9136376     t=   174148.5
Qu      44774 E=     -406.3919646767 steps=  791 RMS= 0.74360E-03 Markov E=    -407.9136376     t=   174151.2
WARNING - Quench   44775  did not converge
Qu      44775 E=   977550.1825593081 steps=10000 RMS=  1.1689     Markov E=    -407.9136376     t=   174197.6
Qu      44776 E=     -398.5319345223 steps=  651 RMS= 0.88978E-03 Markov E=    -407.9136376     t=   174200.2
Qu      44777 E=     -398.7482515270 steps=  620 RMS= 0.72624E-03 Markov E=    -407.9136376     t=   174202.6
Qu      44778 E=     -405.0018471856 steps=  921 RMS= 0.83353E-03 Markov E=    -407.9136376     t=   174206.6
Qu      44779 E=     -392.1061868347 steps=  648 RMS= 0.88204E-03 Markov E=    -407.9136376     t=   174209.1
Qu      44780 E=     -377.7858224758 steps=  510 RMS= 0.75820E-03 Markov E=    -407.9136376     t=   174210.9
Qu      44781 E=     -405.0018470841 steps=  835 RMS= 0.93866E-03 Markov E=    -407.9136376     t=   174214.4
Qu      44782 E=     -398.5319437554 steps=  626 RMS= 0.75333E-03 Markov E=    -407.9136376     t=   174216.8
Qu      44783 E=     -398.5324316039 steps=  496 RMS= 0.78330E-03 Markov E=    -407.9136376     t=   174218.5
Qu      44784 E=     -407.9136419543 steps=  380 RMS= 0.93325E-03 Markov E=    -407.9136376     t=   174219.6
Qu      44785 E=     -404.6948299670 steps=  669 RMS= 0.95921E-03 Markov E=    -407.9136420     t=   174222.2
Qu      44786 E=     -405.0018821658 steps=  524 RMS= 0.85233E-03 Markov E=    -407.9136420     t=   174224.0
Qu      44787 E=     -383.9169188584 steps=  815 RMS= 0.84748E-03 Markov E=    -407.9136420     t=   174227.5
Qu      44788 E=     -384.0575167476 steps=  477 RMS= 0.98415E-03 Markov E=    -407.9136420     t=   174229.0
Qu      44789 E=     -405.0018656525 steps=  636 RMS= 0.97284E-03 Markov E=    -407.9136420     t=   174231.5
Qu      44790 E=     -392.5175912341 steps=  460 RMS= 0.98104E-03 Markov E=    -405.0018657     t=   174233.0
Qu      44791 E=     -400.7603837705 steps=  766 RMS= 0.86230E-03 Markov E=    -405.0018657     t=   174236.2
Qu      44792 E=     -405.0018537864 steps=  447 RMS= 0.90509E-03 Markov E=    -405.0018657     t=   174237.6
Qu      44793 E=     -405.0018910380 steps=  546 RMS= 0.84747E-03 Markov E=    -405.0018538     t=   174239.6
Qu      44794 E=     -405.0018858727 steps=  491 RMS= 0.95113E-03 Markov E=    -405.0018910     t=   174241.3
Qu      44795 E=     -405.0018669571 steps=  489 RMS= 0.98880E-03 Markov E=    -405.0018859     t=   174243.0
Qu      44796 E=     -384.7237434700 steps=  873 RMS= 0.88324E-03 Markov E=    -405.0018670     t=   174246.7
Qu      44797 E=     -389.4596461744 steps=  532 RMS= 0.98109E-03 Markov E=    -405.0018670     t=   174248.6
Qu      44798 E=     -404.8346256465 steps=  441 RMS= 0.85448E-03 Markov E=    -405.0018670     t=   174250.0
Qu      44799 E=     -400.8503482755 steps=  454 RMS= 0.84559E-03 Markov E=    -404.8346256     t=   174251.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44800  did not converge
Qu      44800 E=   407368.6818801017 steps= 5768 RMS= 0.50629E-02 Markov E=    -404.8346256     t=   174283.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      44801 E=     -404.8346484934 steps=  430 RMS= 0.92668E-03 Markov E=    -404.8346256     t=   174284.8
Qu      44802 E=     -404.8346441841 steps=  416 RMS= 0.94817E-03 Markov E=    -404.8346485     t=   174286.1
Qu      44803 E=     -397.6119099452 steps=  761 RMS= 0.90581E-03 Markov E=    -404.8346442     t=   174289.3
Qu      44804 E=     -404.8346672782 steps=  418 RMS= 0.61142E-03 Markov E=    -404.8346442     t=   174290.6
Qu      44805 E=     -396.4048858477 steps=  464 RMS= 0.93888E-03 Markov E=    -404.8346673     t=   174292.1
Qu      44806 E=     -403.6764138004 steps=  651 RMS= 0.92897E-03 Markov E=    -404.8346673     t=   174294.6
Qu      44807 E=     -406.1738711156 steps=  659 RMS= 0.96682E-03 Markov E=    -404.8346673     t=   174297.2
Qu      44808 E=     -404.3030089595 steps=  425 RMS= 0.78328E-03 Markov E=    -406.1738711     t=   174298.5
Qu      44809 E=     -378.9864492595 steps=  674 RMS= 0.94498E-03 Markov E=    -406.1738711     t=   174301.2
Qu      44810 E=     -400.7354365878 steps=  416 RMS= 0.88567E-03 Markov E=    -406.1738711     t=   174302.5
Qu      44811 E=     -406.1738897977 steps=  387 RMS= 0.81867E-03 Markov E=    -406.1738711     t=   174303.7
WARNING - Quench   44812  did not converge
Qu      44812 E=  1003911.9525142350 steps=10000 RMS=  10.160     Markov E=    -406.1738898     t=   174353.8
Qu      44813 E=     -406.1738988387 steps=  362 RMS= 0.91759E-03 Markov E=    -406.1738898     t=   174354.8
Qu      44814 E=     -394.5820722642 steps=  721 RMS= 0.97809E-03 Markov E=    -406.1738988     t=   174357.3
Qu      44815 E=     -406.1739019455 steps=  340 RMS= 0.85693E-03 Markov E=    -406.1738988     t=   174358.2
Qu      44816 E=     -406.1807053174 steps=  454 RMS= 0.76248E-03 Markov E=    -406.1739019     t=   174359.5
Qu      44817 E=     -404.3030108892 steps=  485 RMS= 0.99795E-03 Markov E=    -406.1807053     t=   174360.9
Qu      44818 E=     -404.3029081580 steps=  414 RMS= 0.90357E-03 Markov E=    -404.3030109     t=   174362.1
Qu      44819 E=     -404.3030315841 steps=  369 RMS= 0.89830E-03 Markov E=    -404.3029082     t=   174363.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44820  did not converge
Qu      44820 E=  1740575.7876436740 steps= 8497 RMS= 0.33301E-01 Markov E=    -404.3030316     t=   174401.7
Qu      44821 E=     -404.3029820682 steps=  545 RMS= 0.83000E-03 Markov E=    -404.3030316     t=   174403.5
Qu      44822 E=     -396.2326787019 steps=  673 RMS= 0.90186E-03 Markov E=    -404.3029821     t=   174405.7
Qu      44823 E=     -394.8558434262 steps=  597 RMS= 0.95282E-03 Markov E=    -404.3029821     t=   174407.7
Qu      44824 E=     -404.3030217226 steps=  422 RMS= 0.85254E-03 Markov E=    -404.3029821     t=   174408.9
Qu      44825 E=     -400.7538412568 steps=  456 RMS= 0.74650E-03 Markov E=    -404.3030217     t=   174410.2
Qu      44826 E=     -378.0445976444 steps=  739 RMS= 0.77572E-03 Markov E=    -404.3030217     t=   174412.9
Qu      44827 E=     -405.9546305050 steps=  685 RMS= 0.82318E-03 Markov E=    -404.3030217     t=   174415.1
Qu      44828 E=     -403.7681445492 steps=  397 RMS= 0.76098E-03 Markov E=    -405.9546305     t=   174416.2
Qu      44829 E=     -372.1607473381 steps=  884 RMS= 0.76357E-03 Markov E=    -405.9546305     t=   174419.5
Qu      44830 E=     -406.1738976185 steps=  306 RMS= 0.84373E-03 Markov E=    -405.9546305     t=   174420.2
Qu      44831 E=     -389.8174818028 steps=  757 RMS= 0.81662E-03 Markov E=    -406.1738976     t=   174422.9
Qu      44832 E=     -400.1362306274 steps=  434 RMS= 0.80078E-03 Markov E=    -406.1738976     t=   174424.2
Qu      44833 E=     -403.4007648452 steps=  381 RMS= 0.75148E-03 Markov E=    -406.1738976     t=   174425.2
Qu      44834 E=     -400.1362230290 steps=  616 RMS= 0.93212E-03 Markov E=    -406.1738976     t=   174427.3
Qu      44835 E=     -395.8892749752 steps=  462 RMS= 0.91529E-03 Markov E=    -406.1738976     t=   174428.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44836  did not converge
Qu      44836 E=   418579.3570783515 steps= 6911 RMS= 0.40594E-02 Markov E=    -406.1738976     t=   174460.6
Qu      44837 E=     -403.9289510185 steps=  387 RMS= 0.98899E-03 Markov E=    -406.1738976     t=   174461.7
Qu      44838 E=     -398.9142240269 steps=  699 RMS= 0.98683E-03 Markov E=    -406.1738976     t=   174464.1
Qu      44839 E=     -400.7514930454 steps=  502 RMS= 0.99608E-03 Markov E=    -406.1738976     t=   174465.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44840  did not converge
Qu      44840 E=   942908.3486360940 steps=  304 RMS=  76.177     Markov E=    -406.1738976     t=   174467.7
TRP   4 in SEG  1 has failed the amide bond check with angle60.021 IICD=    30
TRP   9 in SEG  1 has failed the amide bond check with angle99.120 IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44841  did not converge
Qu      44841 E=   407367.6980427585 steps= 4760 RMS= 0.21634E-02 Markov E=    -406.1738976     t=   174489.7
Qu      44842 E=     -406.1738631526 steps=  530 RMS= 0.94961E-03 Markov E=    -406.1738976     t=   174491.4
Qu      44843 E=     -406.1738867717 steps=  330 RMS= 0.92723E-03 Markov E=    -406.1738632     t=   174492.2
Qu      44844 E=     -406.1738843183 steps=  322 RMS= 0.95552E-03 Markov E=    -406.1738868     t=   174493.0
Qu      44845 E=     -406.1738836122 steps=  475 RMS= 0.99810E-03 Markov E=    -406.1738843     t=   174494.4
Qu      44846 E=     -386.5425850364 steps=  881 RMS= 0.51429E-03 Markov E=    -406.1738836     t=   174497.6
Qu      44847 E=     -400.7354498481 steps=  451 RMS= 0.97485E-03 Markov E=    -406.1738836     t=   174498.9
Qu      44848 E=     -400.1361533547 steps=  403 RMS= 0.94943E-03 Markov E=    -400.7354498     t=   174500.0
Qu      44849 E=     -391.9811100161 steps=  980 RMS= 0.65260E-03 Markov E=    -400.7354498     t=   174503.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44850  did not converge
Qu      44850 E=  1644845.7994881610 steps= 4611 RMS= 0.75712E-02 Markov E=    -400.7354498     t=   174524.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      44851 E=     -400.7413766853 steps=  515 RMS= 0.79815E-03 Markov E=    -400.7354498     t=   174526.2
Qu      44852 E=     -389.3318983503 steps=  872 RMS= 0.84143E-03 Markov E=    -400.7413767     t=   174529.3
Qu      44853 E=     -400.7500225390 steps=  694 RMS= 0.65751E-03 Markov E=    -400.7413767     t=   174531.6
Qu      44854 E=     -405.5903164451 steps=  851 RMS= 0.91623E-03 Markov E=    -400.7500225     t=   174534.6
WARNING - Quench   44855  did not converge
Qu      44855 E=  1740592.8714945820 steps=10000 RMS=  1.5089     Markov E=    -405.5903164     t=   174580.3
Qu      44856 E=     -386.4023645736 steps=  660 RMS= 0.95885E-03 Markov E=    -405.5903164     t=   174582.5
Qu      44857 E=     -396.0300037480 steps=  914 RMS= 0.97911E-03 Markov E=    -405.5903164     t=   174585.7
Qu      44858 E=     -392.6571689834 steps=  593 RMS= 0.98558E-03 Markov E=    -405.5903164     t=   174587.7
Qu      44859 E=     -404.8393198677 steps=  643 RMS= 0.98324E-03 Markov E=    -405.5903164     t=   174589.9
Qu      44860 E=     -404.8346688091 steps=  887 RMS= 0.82061E-03 Markov E=    -405.5903164     t=   174593.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44861  did not converge
Qu      44861 E=   414434.9873706698 steps= 5427 RMS= 0.58246E-02 Markov E=    -405.5903164     t=   174617.9
Qu      44862 E=     -404.3030132770 steps=  381 RMS= 0.94146E-03 Markov E=    -405.5903164     t=   174618.9
Qu      44863 E=     -404.3028967112 steps=  712 RMS= 0.93149E-03 Markov E=    -404.3030133     t=   174621.4
Qu      44864 E=     -394.1494048418 steps=  767 RMS= 0.85381E-03 Markov E=    -404.3028967     t=   174624.2
Qu      44865 E=     -391.9431282463 steps=  591 RMS= 0.92988E-03 Markov E=    -404.3028967     t=   174626.2
Qu      44866 E=     -402.3632081399 steps=  624 RMS= 0.95779E-03 Markov E=    -404.3028967     t=   174628.3
Qu      44867 E=     -398.0186535533 steps=  697 RMS= 0.83095E-03 Markov E=    -402.3632081     t=   174630.7
Qu      44868 E=     -401.6516300473 steps=  342 RMS= 0.91467E-03 Markov E=    -402.3632081     t=   174631.6
Qu      44869 E=     -398.0186978776 steps=  712 RMS= 0.92249E-03 Markov E=    -401.6516300     t=   174634.1
Qu      44870 E=     -401.6515557978 steps=  325 RMS= 0.99604E-03 Markov E=    -401.6516300     t=   174635.0
Qu      44871 E=     -402.3632018602 steps=  390 RMS= 0.94030E-03 Markov E=    -401.6515558     t=   174636.0
Qu      44872 E=     -398.2878731193 steps=  959 RMS= 0.87270E-03 Markov E=    -402.3632019     t=   174639.6
Qu      44873 E=     -390.2998266399 steps=  519 RMS= 0.96099E-03 Markov E=    -402.3632019     t=   174641.2
Qu      44874 E=     -398.0187549667 steps=  554 RMS= 0.86980E-03 Markov E=    -402.3632019     t=   174642.9
Qu      44875 E=     -402.3631170556 steps=  371 RMS= 0.99483E-03 Markov E=    -402.3632019     t=   174643.9
Qu      44876 E=     -402.3632328746 steps= 1021 RMS= 0.63788E-03 Markov E=    -402.3631171     t=   174647.7
Qu      44877 E=     -402.3631757249 steps=  362 RMS= 0.92913E-03 Markov E=    -402.3632329     t=   174648.7
Qu      44878 E=     -398.0185649090 steps=  371 RMS= 0.99500E-03 Markov E=    -402.3631757     t=   174649.7
Qu      44879 E=     -402.3632123098 steps=  332 RMS= 0.72067E-03 Markov E=    -402.3631757     t=   174650.5
Qu      44880 E=     -402.3632999787 steps=  596 RMS= 0.71834E-03 Markov E=    -402.3632123     t=   174652.5
WARNING - Quench   44881  did not converge
Qu      44881 E=   971909.7073841339 steps=10000 RMS= 0.62444E-01 Markov E=    -402.3633000     t=   174697.2
Qu      44882 E=     -398.0187070215 steps=  467 RMS= 0.86624E-03 Markov E=    -402.3633000     t=   174698.6
Qu      44883 E=     -398.1619479085 steps=  488 RMS= 0.94663E-03 Markov E=    -402.3633000     t=   174700.0
Qu      44884 E=     -401.6516894303 steps=  419 RMS= 0.91197E-03 Markov E=    -402.3633000     t=   174701.2
Qu      44885 E=     -379.6361375875 steps=  762 RMS= 0.96242E-03 Markov E=    -402.3633000     t=   174704.0
Qu      44886 E=     -376.9041364346 steps=  583 RMS= 0.93975E-03 Markov E=    -402.3633000     t=   174705.9
Qu      44887 E=     -402.3631817537 steps=  377 RMS= 0.91461E-03 Markov E=    -402.3633000     t=   174706.9
Qu      44888 E=     -382.0670896312 steps=  819 RMS= 0.93426E-03 Markov E=    -402.3631818     t=   174709.9
Qu      44889 E=     -395.6335972633 steps=  828 RMS= 0.93507E-03 Markov E=    -402.3631818     t=   174712.8
Qu      44890 E=     -398.0259060730 steps=  712 RMS= 0.91478E-03 Markov E=    -402.3631818     t=   174715.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44891  did not converge
Qu      44891 E=   969809.6147314603 steps=  234 RMS=  393.99     Markov E=    -402.3631818     t=   174716.5
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      44892 E=     -402.3631926990 steps=  391 RMS= 0.96036E-03 Markov E=    -402.3631818     t=   174717.5
Qu      44893 E=     -398.3354207478 steps=  777 RMS= 0.71679E-03 Markov E=    -402.3631927     t=   174720.2
Qu      44894 E=     -393.4635107822 steps=  855 RMS= 0.81594E-03 Markov E=    -402.3631927     t=   174723.3
Qu      44895 E=     -402.3632246792 steps=  445 RMS= 0.79874E-03 Markov E=    -402.3631927     t=   174724.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44896  did not converge
Qu      44896 E=     -385.2902425240 steps=  983 RMS=  4.9490     Markov E=    -402.3632247     t=   174728.2
Qu      44897 E=     -398.0185783804 steps=  832 RMS= 0.96665E-03 Markov E=    -402.3632247     t=   174731.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44898  did not converge
Qu      44898 E=     -389.7035460977 steps=  995 RMS= 0.52074E-02 Markov E=    -402.3632247     t=   174735.1
WARNING - Quench   44899  did not converge
Qu      44899 E=   971910.1526139195 steps=10000 RMS=  1.6788     Markov E=    -402.3632247     t=   174779.9
Qu      44900 E=     -398.4480578954 steps=  972 RMS= 0.96810E-03 Markov E=    -402.3632247     t=   174783.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      44901 E=     -402.3631958758 steps=  460 RMS= 0.91827E-03 Markov E=    -402.3632247     t=   174784.9
Qu      44902 E=   146673.9734592597 steps= 4644 RMS= 0.97430E-03 Markov E=    -402.3631959     t=   174805.2
Qu      44903 E=     -402.3632151198 steps=  456 RMS= 0.93473E-03 Markov E=    -402.3631959     t=   174806.6
Qu      44904 E=     -402.3632000977 steps=  443 RMS= 0.80525E-03 Markov E=    -402.3632151     t=   174807.8
Qu      44905 E=     -399.4937222733 steps=  519 RMS= 0.73408E-03 Markov E=    -402.3632001     t=   174809.4
Qu      44906 E=     -393.4875318502 steps=  603 RMS= 0.96716E-03 Markov E=    -399.4937223     t=   174811.4
Qu      44907 E=     -387.8466681085 steps=  667 RMS= 0.94031E-03 Markov E=    -399.4937223     t=   174813.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44908  did not converge
Qu      44908 E=   401911.9624862011 steps= 6055 RMS= 0.18403E-02 Markov E=    -399.4937223     t=   174841.4
Qu      44909 E=     -398.7820873806 steps=  517 RMS= 0.99985E-03 Markov E=    -399.4937223     t=   174843.0
Qu      44910 E=     -384.1533266138 steps=  846 RMS= 0.80623E-03 Markov E=    -398.7820874     t=   174846.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44911  did not converge
Qu      44911 E=   557898.2646921003 steps= 5054 RMS= 0.58762E-02 Markov E=    -398.7820874     t=   174869.0
Qu      44912 E=     -395.6192238725 steps= 1422 RMS= 0.89441E-03 Markov E=    -398.7820874     t=   174874.6
Qu      44913 E=     -398.3494947258 steps=  601 RMS= 0.92250E-03 Markov E=    -398.7820874     t=   174876.5
Qu      44914 E=     -407.7719154696 steps=  801 RMS= 0.96856E-03 Markov E=    -398.3494947     t=   174879.4
Qu      44915 E=     3281.2243212059 steps=  921 RMS= 0.86223E-03 Markov E=    -407.7719155     t=   174882.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   44916  did not converge
Qu      44916 E=   418581.9060265449 steps= 9754 RMS= 0.12424E-01 Markov E=    -407.7719155     t=   174927.9
Qu      44917 E=     -392.5777557068 steps=  911 RMS= 0.69516E-03 Markov E=    -407.7719155     t=   174931.2
Qu      44918 E=     -387.2016417460 steps= 1209 RMS= 0.97783E-03 Markov E=    -407.7719155     t=   174935.9
Qu      44919 E=     -396.1048916909 steps=  725 RMS= 0.65581E-03 Markov E=    -407.7719155     t=   174938.4
Qu      44920 E=     -403.2562853944 steps=  715 RMS= 0.65449E-03 Markov E=    -407.7719155     t=   174941.0
Qu      44921 E=     -407.7719328449 steps=  457 RMS= 0.88261E-03 Markov E=    -407.7719155     t=   174942.4
Qu      44922 E=     -406.2052570420 steps=  474 RMS= 0.89014E-03 Markov E=    -407.7719328     t=   174943.8
Qu      44923 E=     -389.8438995555 steps=  949 RMS= 0.81237E-03 Markov E=    -407.7719328     t=   174947.3
Qu      44924 E=     -404.1219407125 steps=  394 RMS= 0.92263E-03 Markov E=    -407.7719328     t=   174948.4
Qu      44925 E=     -393.7741129607 steps= 1287 RMS= 0.87462E-03 Markov E=    -407.7719328     t=   174953.5
Qu      44926 E=     -404.1219221982 steps=  404 RMS= 0.91179E-03 Markov E=    -407.7719328     t=   174954.6
Qu      44927 E=     -394.3985020137 steps=  605 RMS= 0.83825E-03 Markov E=    -407.7719328     t=   174956.6
Qu      44928 E=     -395.1303234256 steps=  946 RMS= 0.92330E-03 Markov E=    -407.7719328     t=   174960.0
Qu      44929 E=     -398.5269348358 steps=  609 RMS= 0.98525E-03 Markov E=    -407.7719328     t=   174962.0
Qu      44930 E=     -388.2797049281 steps=  796 RMS= 0.63643E-03 Markov E=    -407.7719328     t=   174964.7
WARNING - Quench   44931  did not converge
Qu      44931 E=   426683.4345814497 steps=10000 RMS=  1.0310     Markov E=    -407.7719328     t=   175009.1
Qu      44932 E=     -399.0128121412 steps=  658 RMS= 0.87801E-03 Markov E=    -407.7719328     t=   175011.3
Qu      44933 E=     2107.0482855687 steps=  661 RMS= 0.97038E-03 Markov E=    -407.7719328     t=   175013.4
WARNING - Quench   44934  did not converge
Qu      44934 E=   971906.6461634799 steps=10000 RMS= 0.25758     Markov E=    -407.7719328     t=   175058.1
Qu      44935 E=     -401.8054761395 steps=  518 RMS= 0.96912E-03 Markov E=    -407.7719328     t=   175059.7
Qu      44936 E=     -393.2673381553 steps=  806 RMS= 0.85110E-03 Markov E=    -407.7719328     t=   175062.6
Qu      44937 E=     -400.3118888403 steps=  763 RMS= 0.85168E-03 Markov E=    -407.7719328     t=   175065.4
Qu      44938 E=     -407.1433883783 steps=  485 RMS= 0.93261E-03 Markov E=    -407.7719328     t=   175066.9
Qu      44939 E=     -407.7719253425 steps=  449 RMS= 0.97939E-03 Markov E=    -407.7719328     t=   175068.2
Qu      44940 E=     -392.9614207663 steps=  641 RMS= 0.92564E-03 Markov E=    -407.7719253     t=   175070.3
Qu      44941 E=     -395.7542939516 steps=  768 RMS= 0.87596E-03 Markov E=    -407.7719253     t=   175072.9
Qu      44942 E=     -389.8222951679 steps=  686 RMS= 0.81244E-03 Markov E=    -407.7719253     t=   175075.2
Qu      44943 E=     -396.7182377582 steps=  464 RMS= 0.84743E-03 Markov E=    -407.7719253     t=   175076.6
Qu      44944 E=     -397.7310556807 steps=  486 RMS= 0.90659E-03 Markov E=    -407.7719253     t=   175078.0
Qu      44945 E=     -407.7719202895 steps=  404 RMS= 0.85535E-03 Markov E=    -407.7719253     t=   175079.1
Qu      44946 E=     -407.7719345154 steps=  326 RMS= 0.87287E-03 Markov E=    -407.7719203     t=   175080.0
Qu      44947 E=     -392.9572599162 steps=  826 RMS= 0.98320E-03 Markov E=    -407.7719345     t=   175082.9
Qu      44948 E=     -399.0129716388 steps=  917 RMS= 0.72194E-03 Markov E=    -407.7719345     t=   175086.2
Qu      44949 E=     -406.1897220565 steps=  481 RMS= 0.98964E-03 Markov E=    -407.7719345     t=   175087.7
Qu      44950 E=     -407.7719302224 steps=  301 RMS= 0.79211E-03 Markov E=    -407.7719345     t=   175088.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      44951 E=     -403.2562796753 steps=  778 RMS= 0.65697E-03 Markov E=    -407.7719302     t=   175091.3
Qu      44952 E=     -400.6060880659 steps=  406 RMS= 0.99432E-03 Markov E=    -407.7719302     t=   175092.4
Qu      44953 E=     -397.0631236378 steps=  470 RMS= 0.97300E-03 Markov E=    -407.7719302     t=   175093.8
Qu      44954 E=     -397.0631057919 steps=  402 RMS= 0.96966E-03 Markov E=    -407.7719302     t=   175094.9
Qu      44955 E=     -400.8771224780 steps=  442 RMS= 0.75422E-03 Markov E=    -407.7719302     t=   175096.2
Qu      44956 E=     -399.3193637122 steps=  360 RMS= 0.96723E-03 Markov E=    -407.7719302     t=   175097.2
Qu      44957 E=     -407.7719409106 steps=  415 RMS= 0.98976E-03 Markov E=    -407.7719302     t=   175098.4
Qu      44958 E=     -407.7719240865 steps=  403 RMS= 0.89868E-03 Markov E=    -407.7719409     t=   175099.5
Qu      44959 E=     -387.0977643524 steps=  505 RMS= 0.97525E-03 Markov E=    -407.7719241     t=   175101.1
Qu      44960 E=     -389.6118188276 steps=  811 RMS= 0.62362E-03 Markov E=    -407.7719241     t=   175103.9
Qu      44961 E=     -404.1219155707 steps=  355 RMS= 0.96696E-03 Markov E=    -407.7719241     t=   175104.9
Qu      44962 E=     -403.4335136251 steps=  508 RMS= 0.86928E-03 Markov E=    -407.7719241     t=   175106.5
Qu      44963 E=     -398.5270031388 steps=  893 RMS= 0.50529E-03 Markov E=    -407.7719241     t=   175109.8
Qu      44964 E=     -394.2509884621 steps=  445 RMS= 0.93571E-03 Markov E=    -407.7719241     t=   175111.1
Qu      44965 E=     -389.3454369716 steps=  677 RMS= 0.81300E-03 Markov E=    -407.7719241     t=   175113.4
Qu      44966 E=     -391.5197095162 steps=  686 RMS= 0.95131E-03 Markov E=    -407.7719241     t=   175115.7
Qu      44967 E=     -406.6921352142 steps=  399 RMS= 0.92806E-03 Markov E=    -407.7719241     t=   175116.8
Qu      44968 E=   147672.7025413040 steps= 4763 RMS= 0.80765E-03 Markov E=    -407.7719241     t=   175138.2
Qu      44969 E=     -403.3797138309 steps=  693 RMS= 0.98016E-03 Markov E=    -407.7719241     t=   175140.6
Qu      44970 E=     -403.4335141942 steps=  672 RMS= 0.97479E-03 Markov E=    -407.7719241     t=   175143.0
Qu      44971 E=     -404.4545343841 steps=  519 RMS= 0.85358E-03 Markov E=    -407.7719241     t=   175144.6
Qu      44972 E=     -385.8252750442 steps=  804 RMS= 0.93280E-03 Markov E=    -407.7719241     t=   175147.4
Qu      44973 E=     -406.9403492794 steps=  480 RMS= 0.98298E-03 Markov E=    -407.7719241     t=   175148.9
Qu      44974 E=     -404.0370319481 steps=  480 RMS= 0.79442E-03 Markov E=    -406.9403493     t=   175150.4
Qu      44975 E=     -404.0370282975 steps=  581 RMS= 0.88247E-03 Markov E=    -406.9403493     t=   175152.3
Qu      44976 E=     -385.3426760260 steps=  779 RMS= 0.84785E-03 Markov E=    -406.9403493     t=   175155.1
Qu      44977 E=     -403.4256796114 steps=  656 RMS= 0.92042E-03 Markov E=    -406.9403493     t=   175157.3
Qu      44978 E=     -396.2610160903 steps=  706 RMS= 0.81913E-03 Markov E=    -406.9403493     t=   175159.8
Qu      44979 E=     -406.9402682041 steps=  315 RMS= 0.88335E-03 Markov E=    -406.9403493     t=   175160.6
Qu      44980 E=     -393.7869977154 steps= 1362 RMS= 0.72012E-03 Markov E=    -406.9402682     t=   175166.0
Qu      44981 E=     -403.6874257014 steps=  890 RMS= 0.73012E-03 Markov E=    -406.9402682     t=   175169.2
Qu      44982 E=     -406.9403621403 steps=  455 RMS= 0.94778E-03 Markov E=    -406.9402682     t=   175170.5
Qu      44983 E=     -406.9403670763 steps=  413 RMS= 0.81512E-03 Markov E=    -406.9403621     t=   175171.7
Qu      44984 E=     -387.8290639440 steps=  535 RMS= 0.70923E-03 Markov E=    -406.9403671     t=   175173.4
Qu      44985 E=     -391.2105752168 steps=  929 RMS= 0.91593E-03 Markov E=    -406.9403671     t=   175176.7
Qu      44986 E=     -366.5420039626 steps=  795 RMS= 0.81185E-03 Markov E=    -406.9403671     t=   175179.5
Qu      44987 E=     -400.7316332709 steps=  693 RMS= 0.92169E-03 Markov E=    -406.9403671     t=   175182.0
WARNING - Quench   44988  did not converge
Qu      44988 E=  1644851.7045470070 steps=10000 RMS=  2.8102     Markov E=    -406.9403671     t=   175228.7
Qu      44989 E=     -373.1922573588 steps=  795 RMS= 0.82183E-03 Markov E=    -406.9403671     t=   175231.6
Qu      44990 E=     -388.5937367944 steps=  733 RMS= 0.85276E-03 Markov E=    -406.9403671     t=   175234.1
Qu      44991 E=     -397.4181401359 steps=  524 RMS= 0.85965E-03 Markov E=    -406.9403671     t=   175235.8
Qu      44992 E=     -402.8976088846 steps=  422 RMS= 0.98809E-03 Markov E=    -406.9403671     t=   175237.0
Qu      44993 E=     -406.7319497806 steps=  462 RMS= 0.95810E-03 Markov E=    -402.8976089     t=   175238.3
Qu      44994 E=     -393.8061235051 steps=  567 RMS= 0.87339E-03 Markov E=    -406.7319498     t=   175240.2
Qu      44995 E=     -395.6160552477 steps=  834 RMS= 0.92718E-03 Markov E=    -406.7319498     t=   175243.2
Qu      44996 E=     -373.8933232136 steps=  700 RMS= 0.85404E-03 Markov E=    -406.7319498     t=   175245.7
Qu      44997 E=     -399.9263792893 steps=  753 RMS= 0.82881E-03 Markov E=    -406.7319498     t=   175248.3
Qu      44998 E=     -401.8054834589 steps=  518 RMS= 0.73307E-03 Markov E=    -406.7319498     t=   175249.9
Qu      44999 E=     -395.8620245670 steps=  628 RMS= 0.90213E-03 Markov E=    -406.7319498     t=   175252.1
Qu      45000 E=     -406.7319685848 steps=  465 RMS= 0.99756E-03 Markov E=    -406.7319498     t=   175253.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      45001 E=     -395.7834806860 steps=  419 RMS= 0.98970E-03 Markov E=    -406.7319686     t=   175254.7
Qu      45002 E=     -402.8976156137 steps=  447 RMS= 0.87934E-03 Markov E=    -406.7319686     t=   175256.0
Qu      45003 E=     -402.8976414949 steps=  457 RMS= 0.87138E-03 Markov E=    -402.8976156     t=   175257.4
Qu      45004 E=     -392.8152556078 steps=  546 RMS= 0.97826E-03 Markov E=    -402.8976415     t=   175259.1
Qu      45005 E=     -405.2871018548 steps= 1175 RMS= 0.92047E-03 Markov E=    -402.8976415     t=   175263.7
Qu      45006 E=     -407.1418592839 steps=  913 RMS= 0.87775E-03 Markov E=    -405.2871019     t=   175267.1
Qu      45007 E=     -407.1223963649 steps=  421 RMS= 0.54447E-03 Markov E=    -407.1418593     t=   175268.3
Qu      45008 E=     -394.2357210077 steps=  938 RMS= 0.87202E-03 Markov E=    -407.1223964     t=   175271.8
Qu      45009 E=     -400.5531938475 steps=  444 RMS= 0.75901E-03 Markov E=    -407.1223964     t=   175273.1
Qu      45010 E=     -403.4257096847 steps=  689 RMS= 0.91813E-03 Markov E=    -407.1223964     t=   175275.5
Qu      45011 E=     -403.4309921470 steps=  652 RMS= 0.76982E-03 Markov E=    -407.1223964     t=   175277.7
Qu      45012 E=     -394.6182293478 steps=  693 RMS= 0.94834E-03 Markov E=    -407.1223964     t=   175280.1
Qu      45013 E=     -407.1223959785 steps=  454 RMS= 0.99923E-03 Markov E=    -407.1223964     t=   175281.4
Qu      45014 E=     -397.5369229449 steps=  631 RMS= 0.93402E-03 Markov E=    -407.1223960     t=   175283.5
Qu      45015 E=     -382.7695794466 steps=  834 RMS= 0.78891E-03 Markov E=    -407.1223960     t=   175286.4
Qu      45016 E=     -391.5320385113 steps=  920 RMS= 0.78435E-03 Markov E=    -407.1223960     t=   175289.8
Qu      45017 E=     -392.4155682151 steps=  860 RMS= 0.90272E-03 Markov E=    -407.1223960     t=   175293.0
Qu      45018 E=     -403.4257166225 steps=  452 RMS= 0.95219E-03 Markov E=    -407.1223960     t=   175294.3
WARNING - Quench   45019  did not converge
Qu      45019 E=   557878.4175737087 steps=10000 RMS= 0.34970     Markov E=    -407.1223960     t=   175340.4
Qu      45020 E=     -392.9746551963 steps=  803 RMS= 0.98119E-03 Markov E=    -407.1223960     t=   175343.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45021  did not converge
Qu      45021 E=   418587.5761899827 steps= 7149 RMS= 0.12147E-02 Markov E=    -407.1223960     t=   175375.5
Qu      45022 E=     -407.1224431680 steps=  717 RMS= 0.91184E-03 Markov E=    -407.1223960     t=   175378.0
Qu      45023 E=     -403.4257327357 steps=  464 RMS= 0.93410E-03 Markov E=    -407.1224432     t=   175379.3
Qu      45024 E=     -403.6145454854 steps=  703 RMS= 0.76387E-03 Markov E=    -407.1224432     t=   175381.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45025  did not converge
Qu      45025 E=     -390.6279524833 steps=  991 RMS= 0.14579E-01 Markov E=    -407.1224432     t=   175385.5
Qu      45026 E=     -388.5453635444 steps=  720 RMS= 0.96322E-03 Markov E=    -407.1224432     t=   175388.0
Qu      45027 E=     -407.1223974760 steps=  373 RMS= 0.88974E-03 Markov E=    -407.1224432     t=   175389.0
Qu      45028 E=     -393.8966579690 steps=  701 RMS= 0.93064E-03 Markov E=    -407.1223975     t=   175391.4
Qu      45029 E=     -401.8054526049 steps=  439 RMS= 0.83129E-03 Markov E=    -407.1223975     t=   175392.7
Qu      45030 E=     -382.8577978604 steps= 1032 RMS= 0.82028E-03 Markov E=    -407.1223975     t=   175396.5
Qu      45031 E=     -407.1223983646 steps=  348 RMS= 0.84358E-03 Markov E=    -407.1223975     t=   175397.4
Qu      45032 E=     -395.5796127292 steps=  389 RMS= 0.88424E-03 Markov E=    -407.1223984     t=   175398.5
Qu      45033 E=     -401.8054574417 steps=  440 RMS= 0.94423E-03 Markov E=    -407.1223984     t=   175399.7
Qu      45034 E=     -407.2043343063 steps=  717 RMS= 0.78578E-03 Markov E=    -407.1223984     t=   175402.2
Qu      45035 E=     -401.8755106768 steps=  397 RMS= 0.79766E-03 Markov E=    -407.2043343     t=   175403.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45036  did not converge
Qu      45036 E=  1014868.1420049120 steps= 8076 RMS= 0.15414E-01 Markov E=    -407.2043343     t=   175440.0
Qu      45037 E=     -401.8054734404 steps=  413 RMS= 0.86308E-03 Markov E=    -407.2043343     t=   175441.2
Qu      45038 E=     -401.1027416835 steps=  524 RMS= 0.92102E-03 Markov E=    -407.2043343     t=   175442.8
Qu      45039 E=     -407.1223766423 steps=  676 RMS= 0.87968E-03 Markov E=    -407.2043343     t=   175445.1
Qu      45040 E=     -403.2820903406 steps=  473 RMS= 0.98968E-03 Markov E=    -407.1223766     t=   175446.6
Qu      45041 E=     -399.7880118130 steps=  864 RMS= 0.82724E-03 Markov E=    -407.1223766     t=   175449.8
Qu      45042 E=     -407.1223970092 steps=  340 RMS= 0.86922E-03 Markov E=    -407.1223766     t=   175450.7
Qu      45043 E=     -407.1224217264 steps=  484 RMS= 0.68722E-03 Markov E=    -407.1223970     t=   175452.1
Qu      45044 E=     -401.7045841749 steps=  420 RMS= 0.95405E-03 Markov E=    -407.1224217     t=   175453.3
Qu      45045 E=     -405.2870845852 steps=  623 RMS= 0.87550E-03 Markov E=    -407.1224217     t=   175455.4
Qu      45046 E=     -407.1224094763 steps=  459 RMS= 0.78773E-03 Markov E=    -407.1224217     t=   175456.7
Qu      45047 E=     -401.8186268872 steps=  524 RMS= 0.88517E-03 Markov E=    -407.1224095     t=   175458.4
Qu      45048 E=     -403.4257051104 steps=  493 RMS= 0.79686E-03 Markov E=    -407.1224095     t=   175459.8
Qu      45049 E=     -403.2820425629 steps=  406 RMS= 0.92691E-03 Markov E=    -407.1224095     t=   175461.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45050  did not converge
Qu      45050 E=     -392.6157688632 steps=  988 RMS= 0.38002E-02 Markov E=    -407.1224095     t=   175464.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      45051 E=     -407.1224036521 steps=  396 RMS= 0.96852E-03 Markov E=    -407.1224095     t=   175466.0
Qu      45052 E=     -407.1224085677 steps=  356 RMS= 0.86696E-03 Markov E=    -407.1224037     t=   175466.9
WARNING - Quench   45053  did not converge
Qu      45053 E=   407368.3167261831 steps=10000 RMS= 0.10711     Markov E=    -407.1224086     t=   175513.1
Qu      45054 E=     -407.1223716476 steps=  352 RMS= 0.88034E-03 Markov E=    -407.1224086     t=   175514.0
Qu      45055 E=     -401.9871181132 steps=  949 RMS= 0.94505E-03 Markov E=    -407.1223716     t=   175517.5
Qu      45056 E=     -407.1224057965 steps=  352 RMS= 0.75452E-03 Markov E=    -407.1223716     t=   175518.4
Qu      45057 E=     -407.1224145323 steps=  454 RMS= 0.92274E-03 Markov E=    -407.1224058     t=   175519.7
Qu      45058 E=     -402.0652693783 steps=  651 RMS= 0.94398E-03 Markov E=    -407.1224145     t=   175521.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45059  did not converge
Qu      45059 E=   407364.8373315118 steps= 5619 RMS= 0.64599E-02 Markov E=    -407.1224145     t=   175547.5
Qu      45060 E=     -404.6791581721 steps=  875 RMS= 0.88025E-03 Markov E=    -407.1224145     t=   175551.2
WARNING - Quench   45061  did not converge
Qu      45061 E=  1740578.7053289110 steps=10000 RMS=  4.0998     Markov E=    -407.1224145     t=   175606.1
Qu      45062 E=     -386.4412226564 steps=  866 RMS= 0.84551E-03 Markov E=    -407.1224145     t=   175609.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45063  did not converge
Qu      45063 E=   407366.5617181108 steps= 6470 RMS= 0.26690E-01 Markov E=    -407.1224145     t=   175645.7
Qu      45064 E=     -407.1223943305 steps=  327 RMS= 0.95395E-03 Markov E=    -407.1224145     t=   175646.6
Qu      45065 E=     -387.2755281637 steps=  580 RMS= 0.83765E-03 Markov E=    -407.1223943     t=   175648.6
Qu      45066 E=     -407.1224195875 steps=  363 RMS= 0.80535E-03 Markov E=    -407.1223943     t=   175649.7
Qu      45067 E=     -407.1224202014 steps=  538 RMS= 0.84701E-03 Markov E=    -407.1224196     t=   175651.6
Qu      45068 E=     -407.1224066492 steps=  339 RMS= 0.83932E-03 Markov E=    -407.1224202     t=   175652.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45069  did not converge
Qu      45069 E=   407360.6290946682 steps= 5376 RMS= 0.64596E-02 Markov E=    -407.1224066     t=   175682.1
Qu      45070 E=     -397.4494722837 steps=  379 RMS= 0.92990E-03 Markov E=    -407.1224066     t=   175683.3
Qu      45071 E=     -407.1224143153 steps=  441 RMS= 0.97123E-03 Markov E=    -407.1224066     t=   175684.7
Qu      45072 E=     -393.4559029236 steps=  670 RMS= 0.98831E-03 Markov E=    -407.1224143     t=   175687.4
Qu      45073 E=     -395.5795954400 steps=  522 RMS= 0.99279E-03 Markov E=    -407.1224143     t=   175689.2
Qu      45074 E=     -407.1224002287 steps=  342 RMS= 0.92660E-03 Markov E=    -407.1224143     t=   175690.2
Qu      45075 E=     -376.7617020778 steps= 1125 RMS= 0.87395E-03 Markov E=    -407.1224002     t=   175695.3
Qu      45076 E=     -375.5599839047 steps=  630 RMS= 0.99152E-03 Markov E=    -407.1224002     t=   175697.7
Qu      45077 E=     -388.6296252169 steps=  783 RMS= 0.62299E-03 Markov E=    -407.1224002     t=   175700.9
Qu      45078 E=     -392.4727043874 steps=  733 RMS= 0.98494E-03 Markov E=    -407.1224002     t=   175703.9
Qu      45079 E=     -394.1487413175 steps=  624 RMS= 0.87985E-03 Markov E=    -407.1224002     t=   175706.3
Qu      45080 E=     -388.5510106123 steps=  884 RMS= 0.89114E-03 Markov E=    -407.1224002     t=   175710.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45081  did not converge
Qu      45081 E=   557872.3172562530 steps= 5928 RMS= 0.96598E-02 Markov E=    -407.1224002     t=   175742.2
Qu      45082 E=     3280.1926244667 steps=  890 RMS= 0.92512E-03 Markov E=    -407.1224002     t=   175745.9
Qu      45083 E=     -388.5136209246 steps=  932 RMS= 0.92743E-03 Markov E=    -407.1224002     t=   175749.6
Qu      45084 E=     -407.1224005971 steps=  412 RMS= 0.91224E-03 Markov E=    -407.1224002     t=   175750.9
Qu      45085 E=     -403.2820934869 steps=  412 RMS= 0.96487E-03 Markov E=    -407.1224006     t=   175752.2
Qu      45086 E=     -403.4257412892 steps=  468 RMS= 0.76562E-03 Markov E=    -407.1224006     t=   175753.7
Qu      45087 E=     -391.8738168371 steps=  449 RMS= 0.94432E-03 Markov E=    -407.1224006     t=   175755.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45088  did not converge
Qu      45088 E=   414871.4350447956 steps= 6473 RMS= 0.38939E-02 Markov E=    -407.1224006     t=   175790.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45089  did not converge
Qu      45089 E=   419009.0386583504 steps=  227 RMS=  16866.     Markov E=    -407.1224006     t=   175791.7
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      45090 E=     -397.8349805516 steps=  648 RMS= 0.98468E-03 Markov E=    -407.1224006     t=   175794.2
Qu      45091 E=     -407.1224079661 steps=  327 RMS= 0.71493E-03 Markov E=    -407.1224006     t=   175795.1
WARNING - Quench   45092  did not converge
Qu      45092 E=   993034.7622279044 steps=10000 RMS=  5.3417     Markov E=    -407.1224080     t=   175850.0
Qu      45093 E=     -403.4256547611 steps=  384 RMS= 0.98990E-03 Markov E=    -407.1224080     t=   175851.1
Qu      45094 E=     -397.7126298267 steps=  416 RMS= 0.73222E-03 Markov E=    -407.1224080     t=   175852.4
Qu      45095 E=     -403.7019862634 steps=  420 RMS= 0.81871E-03 Markov E=    -407.1224080     t=   175853.7
Qu      45096 E=     -407.1224234770 steps=  561 RMS= 0.97434E-03 Markov E=    -407.1224080     t=   175855.7
Qu      45097 E=     -397.0388847036 steps=  453 RMS= 0.96284E-03 Markov E=    -407.1224235     t=   175857.2
Qu      45098 E=     -407.0782865352 steps=  710 RMS= 0.77746E-03 Markov E=    -407.1224235     t=   175860.0
Qu      45099 E=     -396.5030207569 steps=  586 RMS= 0.98214E-03 Markov E=    -407.0782865     t=   175862.1
Qu      45100 E=     -407.1223942777 steps=  301 RMS= 0.92042E-03 Markov E=    -407.0782865     t=   175863.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      45101 E=     -399.7842664674 steps=  700 RMS= 0.94805E-03 Markov E=    -407.1223943     t=   175865.8
Qu      45102 E=     -407.1224084954 steps=  381 RMS= 0.97225E-03 Markov E=    -407.1223943     t=   175866.9
Qu      45103 E=     -397.9546672177 steps=  432 RMS= 0.79513E-03 Markov E=    -407.1224085     t=   175868.3
Qu      45104 E=     -401.9417137056 steps=  631 RMS= 0.95113E-03 Markov E=    -407.1224085     t=   175870.7
Qu      45105 E=     -403.4257393020 steps=  958 RMS= 0.83687E-03 Markov E=    -407.1224085     t=   175874.9
Qu      45106 E=     -394.9146475973 steps=  839 RMS= 0.76797E-03 Markov E=    -403.4257393     t=   175878.6
Qu      45107 E=     -403.4257154688 steps=  410 RMS= 0.91281E-03 Markov E=    -403.4257393     t=   175879.8
Qu      45108 E=     -403.4257393626 steps=  595 RMS= 0.95715E-03 Markov E=    -403.4257155     t=   175882.0
Qu      45109 E=     -392.4586672548 steps=  498 RMS= 0.86886E-03 Markov E=    -403.4257394     t=   175883.7
Qu      45110 E=     -388.0094183864 steps=  844 RMS= 0.93725E-03 Markov E=    -403.4257394     t=   175887.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45111  did not converge
Qu      45111 E=   919926.9964670077 steps= 7046 RMS= 0.12711E-01 Markov E=    -403.4257394     t=   175925.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45112  did not converge
Qu      45112 E=     -391.5547514943 steps=  994 RMS= 0.30676     Markov E=    -403.4257394     t=   175930.1
Qu      45113 E=     -390.2689914642 steps=  790 RMS= 0.75598E-03 Markov E=    -403.4257394     t=   175933.2
Qu      45114 E=     -403.4257272732 steps=  343 RMS= 0.93002E-03 Markov E=    -403.4257394     t=   175934.2
Qu      45115 E=     -407.1224112310 steps=  359 RMS= 0.83304E-03 Markov E=    -403.4257273     t=   175935.2
Qu      45116 E=     -391.7424366281 steps=  815 RMS= 0.62669E-03 Markov E=    -407.1224112     t=   175938.6
Qu      45117 E=     -378.7464629949 steps=  783 RMS= 0.93272E-03 Markov E=    -407.1224112     t=   175941.9
Qu      45118 E=     -394.8257255474 steps= 1015 RMS= 0.45065E-03 Markov E=    -407.1224112     t=   175946.3
Qu      45119 E=     -400.5926163173 steps=  413 RMS= 0.91787E-03 Markov E=    -407.1224112     t=   175947.6
Qu      45120 E=     -380.1177902603 steps=  552 RMS= 0.96559E-03 Markov E=    -407.1224112     t=   175949.6
Qu      45121 E=     -395.3570235077 steps=  445 RMS= 0.99588E-03 Markov E=    -407.1224112     t=   175951.0
Qu      45122 E=     -403.4257320804 steps=  425 RMS= 0.82585E-03 Markov E=    -407.1224112     t=   175952.4
Qu      45123 E=     -397.4494149638 steps=  447 RMS= 0.89898E-03 Markov E=    -407.1224112     t=   175953.9
Qu      45124 E=     -386.7535917477 steps=  870 RMS= 0.87649E-03 Markov E=    -407.1224112     t=   175957.5
Qu      45125 E=     -403.6144961646 steps=  699 RMS= 0.96900E-03 Markov E=    -407.1224112     t=   175960.3
Qu      45126 E=     -401.8054542453 steps=  622 RMS= 0.82150E-03 Markov E=    -407.1224112     t=   175962.6
Qu      45127 E=     -399.7842554370 steps=  728 RMS= 0.88572E-03 Markov E=    -407.1224112     t=   175965.6
Qu      45128 E=     -395.5795927815 steps=  374 RMS= 0.85222E-03 Markov E=    -407.1224112     t=   175966.7
Qu      45129 E=     -402.2415066975 steps=  397 RMS= 0.93263E-03 Markov E=    -407.1224112     t=   175967.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45130  did not converge
Qu      45130 E=   407364.8373164718 steps= 4787 RMS= 0.11989E-01 Markov E=    -407.1224112     t=   175994.0
Qu      45131 E=     -390.4900420252 steps=  919 RMS= 0.87744E-03 Markov E=    -407.1224112     t=   175998.1
Qu      45132 E=     -407.1223632701 steps=  296 RMS= 0.90897E-03 Markov E=    -407.1224112     t=   175998.9
Qu      45133 E=     -407.1223845709 steps=  362 RMS= 0.88561E-03 Markov E=    -407.1223633     t=   176000.0
Qu      45134 E=     -404.1512904003 steps=  452 RMS= 0.95584E-03 Markov E=    -407.1223846     t=   176001.4
Qu      45135 E=     -401.6477717457 steps=  385 RMS= 0.94822E-03 Markov E=    -407.1223846     t=   176002.6
Qu      45136 E=     -405.2870741589 steps=  330 RMS= 0.81154E-03 Markov E=    -407.1223846     t=   176003.5
Qu      45137 E=     -397.4494953931 steps=  636 RMS= 0.97022E-03 Markov E=    -407.1223846     t=   176006.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45138  did not converge
Qu      45138 E=   557893.8884274620 steps= 7160 RMS= 0.12111E-01 Markov E=    -407.1223846     t=   176045.5
Qu      45139 E=     -388.8432449639 steps=  736 RMS= 0.96174E-03 Markov E=    -407.1223846     t=   176048.4
WARNING - Quench   45140  did not converge
Qu      45140 E=   406962.6773521964 steps=10000 RMS=  2.3549     Markov E=    -407.1223846     t=   176102.7
Qu      45141 E=     -397.3787832911 steps=  536 RMS= 0.86014E-03 Markov E=    -407.1223846     t=   176104.6
Qu      45142 E=     -378.8628644530 steps=  773 RMS= 0.99130E-03 Markov E=    -407.1223846     t=   176107.4
Qu      45143 E=     -403.4257073985 steps=  470 RMS= 0.84951E-03 Markov E=    -407.1223846     t=   176109.0
Qu      45144 E=     -407.1224244913 steps=  888 RMS= 0.79598E-03 Markov E=    -407.1223846     t=   176112.8
Qu      45145 E=     -399.7842292713 steps=  607 RMS= 0.87298E-03 Markov E=    -407.1224245     t=   176115.1
Qu      45146 E=     -407.1223971177 steps=  630 RMS= 0.94084E-03 Markov E=    -407.1224245     t=   176117.5
Qu      45147 E=     -407.1223903388 steps=  377 RMS= 0.93017E-03 Markov E=    -407.1223971     t=   176118.6
Qu      45148 E=     -403.4257416290 steps=  570 RMS= 0.95282E-03 Markov E=    -407.1223903     t=   176120.7
Qu      45149 E=     -394.6106309779 steps=  916 RMS= 0.89993E-03 Markov E=    -407.1223903     t=   176124.4
Qu      45150 E=     -399.0369973517 steps=  528 RMS= 0.80657E-03 Markov E=    -407.1223903     t=   176126.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      45151 E=     -403.6146028356 steps=  749 RMS= 0.81255E-03 Markov E=    -407.1223903     t=   176129.3
Qu      45152 E=     -401.0138502585 steps=  551 RMS= 0.82596E-03 Markov E=    -407.1223903     t=   176131.3
Qu      45153 E=     -407.1224264365 steps= 1146 RMS= 0.96755E-03 Markov E=    -407.1223903     t=   176136.4
Qu      45154 E=     -396.5163144635 steps=  513 RMS= 0.97382E-03 Markov E=    -407.1224264     t=   176138.2
Qu      45155 E=     -403.4257427384 steps=  417 RMS= 0.77046E-03 Markov E=    -407.1224264     t=   176139.5
Qu      45156 E=     -403.6368366423 steps=  811 RMS= 0.99704E-03 Markov E=    -407.1224264     t=   176142.8
Qu      45157 E=     -403.6145419958 steps=  343 RMS= 0.78507E-03 Markov E=    -403.6368366     t=   176143.8
Qu      45158 E=     -403.4257283826 steps=  391 RMS= 0.99769E-03 Markov E=    -403.6145420     t=   176145.0
Qu      45159 E=     -404.0370219805 steps=  614 RMS= 0.95651E-03 Markov E=    -403.4257284     t=   176147.3
Qu      45160 E=     -404.0370444758 steps=  403 RMS= 0.75673E-03 Markov E=    -404.0370220     t=   176148.5
Qu      45161 E=     -384.6889664514 steps=  675 RMS= 0.62298E-03 Markov E=    -404.0370445     t=   176151.1
Qu      45162 E=     -401.4143214875 steps=  822 RMS= 0.47520E-03 Markov E=    -404.0370445     t=   176154.6
Qu      45163 E=     -394.1485821300 steps= 1164 RMS= 0.87244E-03 Markov E=    -404.0370445     t=   176159.7
Qu      45164 E=     -404.0370242604 steps=  348 RMS= 0.98198E-03 Markov E=    -404.0370445     t=   176160.7
Qu      45165 E=     -393.7175967676 steps=  925 RMS= 0.68854E-03 Markov E=    -404.0370243     t=   176164.6
Qu      45166 E=     -402.5816715333 steps=  919 RMS= 0.97693E-03 Markov E=    -404.0370243     t=   176168.4
Qu      45167 E=     -399.8320594792 steps=  549 RMS= 0.98057E-03 Markov E=    -404.0370243     t=   176170.2
Qu      45168 E=     -404.0370388562 steps=  763 RMS= 0.92218E-03 Markov E=    -404.0370243     t=   176172.9
Qu      45169 E=     -402.8985172965 steps=  519 RMS= 0.81759E-03 Markov E=    -404.0370389     t=   176174.5
Qu      45170 E=     -402.8976333218 steps=  598 RMS= 0.74617E-03 Markov E=    -404.0370389     t=   176176.4
Qu      45171 E=     -402.6151898865 steps=  565 RMS= 0.96601E-03 Markov E=    -402.8976333     t=   176178.2
Qu      45172 E=     -406.7319451507 steps=  500 RMS= 0.86799E-03 Markov E=    -402.6151899     t=   176179.8
Qu      45173 E=     2106.5334858096 steps=  693 RMS= 0.57228E-03 Markov E=    -406.7319452     t=   176182.2
Qu      45174 E=     -398.6927702816 steps=  444 RMS= 0.77530E-03 Markov E=    -406.7319452     t=   176183.5
Qu      45175 E=     -390.6969281077 steps=  856 RMS= 0.83028E-03 Markov E=    -406.7319452     t=   176186.6
Qu      45176 E=     -382.1129303413 steps=  532 RMS= 0.97825E-03 Markov E=    -406.7319452     t=   176188.3
Qu      45177 E=     -384.2643040456 steps=  623 RMS= 0.72400E-03 Markov E=    -406.7319452     t=   176190.3
Qu      45178 E=     -399.0815285496 steps=  409 RMS= 0.97294E-03 Markov E=    -406.7319452     t=   176191.5
Qu      45179 E=     -406.7319537588 steps=  345 RMS= 0.93991E-03 Markov E=    -406.7319452     t=   176192.4
Qu      45180 E=     -406.7319407093 steps=  562 RMS= 0.85973E-03 Markov E=    -406.7319538     t=   176194.2
Qu      45181 E=     -402.8976256634 steps=  424 RMS= 0.96883E-03 Markov E=    -406.7319407     t=   176195.4
Qu      45182 E=     -394.0266067939 steps=  775 RMS= 0.73452E-03 Markov E=    -406.7319407     t=   176198.1
Qu      45183 E=     -404.0370446904 steps=  433 RMS= 0.96012E-03 Markov E=    -406.7319407     t=   176199.4
Qu      45184 E=     -406.7319482372 steps=  380 RMS= 0.75813E-03 Markov E=    -406.7319407     t=   176200.4
WARNING - Quench   45185  did not converge
Qu      45185 E=   919922.2341423504 steps=10000 RMS= 0.13671E-01 Markov E=    -406.7319482     t=   176246.2
Qu      45186 E=     -401.3165907405 steps=  695 RMS= 0.87599E-03 Markov E=    -406.7319482     t=   176248.7
Qu      45187 E=     -401.9913476300 steps=  489 RMS= 0.88461E-03 Markov E=    -401.3165907     t=   176250.2
Qu      45188 E=     -401.9913942285 steps=  495 RMS= 0.84132E-03 Markov E=    -401.9913476     t=   176251.7
Qu      45189 E=     -401.9913928676 steps=  405 RMS= 0.86076E-03 Markov E=    -401.9913942     t=   176252.8
Qu      45190 E=     -401.9956467808 steps=  664 RMS= 0.75406E-03 Markov E=    -401.9913929     t=   176255.0
Qu      45191 E=     -398.6844530400 steps=  670 RMS= 0.83241E-03 Markov E=    -401.9956468     t=   176257.4
Qu      45192 E=     -405.4774993590 steps=  352 RMS= 0.93006E-03 Markov E=    -401.9956468     t=   176258.3
Qu      45193 E=     -388.7320470421 steps=  918 RMS= 0.86472E-03 Markov E=    -405.4774994     t=   176261.7
Qu      45194 E=     -405.4774921695 steps= 1062 RMS= 0.74871E-03 Markov E=    -405.4774994     t=   176265.6
Qu      45195 E=     -401.9914009578 steps=  593 RMS= 0.89574E-03 Markov E=    -405.4774922     t=   176267.6
Qu      45196 E=     -385.7427704175 steps=  870 RMS= 0.83747E-03 Markov E=    -405.4774922     t=   176270.8
Qu      45197 E=     -389.0606492820 steps=  399 RMS= 0.94421E-03 Markov E=    -405.4774922     t=   176271.9
Qu      45198 E=     -402.0894849670 steps=  426 RMS= 0.96367E-03 Markov E=    -405.4774922     t=   176273.1
Qu      45199 E=     -399.8360230988 steps=  512 RMS= 0.93179E-03 Markov E=    -405.4774922     t=   176274.7
Qu      45200 E=     -401.9913995437 steps=  411 RMS= 0.79801E-03 Markov E=    -405.4774922     t=   176275.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      45201 E=     -395.0764308858 steps=  799 RMS= 0.64760E-03 Markov E=    -405.4774922     t=   176278.8
Qu      45202 E=     -401.9936521352 steps=  577 RMS= 0.97514E-03 Markov E=    -405.4774922     t=   176280.7
Qu      45203 E=     -405.4774882129 steps=  413 RMS= 0.81473E-03 Markov E=    -401.9936521     t=   176281.8
Qu      45204 E=     -383.4783063269 steps=  633 RMS= 0.70691E-03 Markov E=    -405.4774882     t=   176284.0
Qu      45205 E=     -401.9914071218 steps=  390 RMS= 0.76795E-03 Markov E=    -405.4774882     t=   176285.0
Qu      45206 E=     -379.5337391270 steps= 1463 RMS= 0.76185E-03 Markov E=    -405.4774882     t=   176290.8
Qu      45207 E=     -396.8788843548 steps=  520 RMS= 0.97076E-03 Markov E=    -405.4774882     t=   176292.4
Qu      45208 E=     -400.0711593874 steps=  618 RMS= 0.69702E-03 Markov E=    -405.4774882     t=   176294.4
Qu      45209 E=     -396.4238796789 steps=  822 RMS= 0.69898E-03 Markov E=    -405.4774882     t=   176297.3
Qu      45210 E=     -401.9913880720 steps=  502 RMS= 0.98610E-03 Markov E=    -405.4774882     t=   176298.9
Qu      45211 E=     -393.8372065389 steps=  926 RMS= 0.72789E-03 Markov E=    -405.4774882     t=   176302.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45212  did not converge
Qu      45212 E=   557871.2578341968 steps= 4581 RMS= 0.11453E-01 Markov E=    -405.4774882     t=   176323.1
Qu      45213 E=     -405.4774964157 steps=  307 RMS= 0.98287E-03 Markov E=    -405.4774882     t=   176323.9
Qu      45214 E=     -405.4772627666 steps=  957 RMS= 0.95928E-03 Markov E=    -405.4774964     t=   176327.4
Qu      45215 E=     -396.2566275201 steps=  553 RMS= 0.90672E-03 Markov E=    -405.4772628     t=   176329.2
WARNING - Quench   45216  did not converge
Qu      45216 E=   940262.6414530211 steps=10000 RMS=  20.536     Markov E=    -405.4772628     t=   176374.5
Qu      45217 E=     -397.7131463427 steps=  471 RMS= 0.73902E-03 Markov E=    -405.4772628     t=   176375.9
Qu      45218 E=     -391.0999394582 steps=  759 RMS= 0.92762E-03 Markov E=    -405.4772628     t=   176378.6
Qu      45219 E=     -386.8612307550 steps=  947 RMS= 0.84597E-03 Markov E=    -405.4772628     t=   176382.1
Qu      45220 E=     -384.5821282556 steps=  616 RMS= 0.70936E-03 Markov E=    -405.4772628     t=   176384.1
Qu      45221 E=     -401.9913200850 steps=  471 RMS= 0.98440E-03 Markov E=    -405.4772628     t=   176385.5
Qu      45222 E=     -400.5025344474 steps=  746 RMS= 0.81091E-03 Markov E=    -405.4772628     t=   176388.1
Qu      45223 E=     -393.2488193948 steps=  517 RMS= 0.78308E-03 Markov E=    -405.4772628     t=   176389.7
Qu      45224 E=     -405.5131507681 steps=  883 RMS= 0.99804E-03 Markov E=    -405.4772628     t=   176392.9
Qu      45225 E=     -385.2498246753 steps=  452 RMS= 0.81918E-03 Markov E=    -405.5131508     t=   176394.2
Qu      45226 E=     -386.9162365616 steps=  903 RMS= 0.98508E-03 Markov E=    -405.5131508     t=   176397.4
Qu      45227 E=     -389.2412191961 steps=  600 RMS= 0.73904E-03 Markov E=    -405.5131508     t=   176399.4
Qu      45228 E=     -405.4774953241 steps=  332 RMS= 0.86851E-03 Markov E=    -405.5131508     t=   176400.3
Qu      45229 E=     -402.4436169455 steps= 1037 RMS= 0.98787E-03 Markov E=    -405.4774953     t=   176404.2
Qu      45230 E=     -384.3858917969 steps=  490 RMS= 0.98739E-03 Markov E=    -405.4774953     t=   176405.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45231  did not converge
Qu      45231 E=     -407.3179549545 steps=  992 RMS= 0.14475     Markov E=    -405.4774953     t=   176409.4
Qu      45232 E=     -402.7480873633 steps=  357 RMS= 0.70758E-03 Markov E=    -407.3179550     t=   176410.3
Qu      45233 E=     -407.0287745495 steps=  514 RMS= 0.70664E-03 Markov E=    -407.3179550     t=   176411.9
Qu      45234 E=     -402.0894818896 steps=  374 RMS= 0.96670E-03 Markov E=    -407.3179550     t=   176412.9
Qu      45235 E=     -406.5974893793 steps=  343 RMS= 0.90378E-03 Markov E=    -407.3179550     t=   176413.8
Qu      45236 E=     -394.8584509951 steps=  727 RMS= 0.54773E-03 Markov E=    -406.5974894     t=   176416.4
Qu      45237 E=     -404.5088511476 steps= 1055 RMS= 0.97180E-03 Markov E=    -406.5974894     t=   176420.4
Qu      45238 E=     -408.3080680542 steps=  581 RMS= 0.98360E-03 Markov E=    -406.5974894     t=   176422.3
Qu      45239 E=     -400.7316582805 steps=  543 RMS= 0.86214E-03 Markov E=    -408.3080681     t=   176424.0
Qu      45240 E=     -399.9408170743 steps=  477 RMS= 0.97161E-03 Markov E=    -408.3080681     t=   176425.5
Qu      45241 E=     -403.7020377910 steps=  521 RMS= 0.98304E-03 Markov E=    -408.3080681     t=   176427.1
Qu      45242 E=     -401.8346219651 steps=  407 RMS= 0.93331E-03 Markov E=    -408.3080681     t=   176428.2
Qu      45243 E=     -397.3555301145 steps=  672 RMS= 0.77746E-03 Markov E=    -408.3080681     t=   176430.5
Qu      45244 E=     2102.1772022981 steps=  648 RMS= 0.89308E-03 Markov E=    -408.3080681     t=   176432.7
Qu      45245 E=     -403.7019403972 steps=  324 RMS= 0.99903E-03 Markov E=    -408.3080681     t=   176433.5
Qu      45246 E=     -404.0370400811 steps=  449 RMS= 0.98609E-03 Markov E=    -408.3080681     t=   176434.9
Qu      45247 E=     -401.8755357760 steps=  429 RMS= 0.87593E-03 Markov E=    -408.3080681     t=   176436.1
Qu      45248 E=     -402.9295408556 steps=  385 RMS= 0.92257E-03 Markov E=    -408.3080681     t=   176437.2
Qu      45249 E=     -398.8741048744 steps=  415 RMS= 0.95738E-03 Markov E=    -408.3080681     t=   176438.3
Qu      45250 E=     -403.7019796049 steps=  369 RMS= 0.90349E-03 Markov E=    -408.3080681     t=   176439.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      45251 E=     -397.7126126445 steps=  413 RMS= 0.95373E-03 Markov E=    -408.3080681     t=   176440.5
Qu      45252 E=     -398.1051127476 steps=  554 RMS= 0.91789E-03 Markov E=    -408.3080681     t=   176442.2
Qu      45253 E=     -403.7020279132 steps=  583 RMS= 0.82959E-03 Markov E=    -408.3080681     t=   176444.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45254  did not converge
Qu      45254 E=   557865.1683449708 steps= 5115 RMS= 0.25005E-02 Markov E=    -403.7020279     t=   176467.3
Qu      45255 E=     -405.4883588006 steps=  494 RMS= 0.88106E-03 Markov E=    -403.7020279     t=   176468.8
Qu      45256 E=     -405.4883504523 steps=  477 RMS= 0.97336E-03 Markov E=    -405.4883588     t=   176470.2
Qu      45257 E=     -388.9100164858 steps=  464 RMS= 0.89492E-03 Markov E=    -405.4883505     t=   176471.5
Qu      45258 E=     -388.6854815556 steps=  659 RMS= 0.75015E-03 Markov E=    -405.4883505     t=   176473.7
Qu      45259 E=     -396.7377477205 steps=  564 RMS= 0.84174E-03 Markov E=    -405.4883505     t=   176475.5
Qu      45260 E=   147608.0679960276 steps= 4837 RMS= 0.93580E-03 Markov E=    -405.4883505     t=   176496.8
Qu      45261 E=     -396.3277380378 steps=  680 RMS= 0.97004E-03 Markov E=    -405.4883505     t=   176499.2
Qu      45262 E=     -405.4883538416 steps=  448 RMS= 0.97820E-03 Markov E=    -405.4883505     t=   176500.5
Qu      45263 E=     -395.7468370224 steps=  452 RMS= 0.99582E-03 Markov E=    -405.4883538     t=   176501.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45264  did not converge
Qu      45264 E=     -390.5166025432 steps=  993 RMS= 0.20524E-01 Markov E=    -405.4883538     t=   176505.6
Qu      45265 E=     -399.7158163564 steps=  793 RMS= 0.59735E-03 Markov E=    -405.4883538     t=   176508.5
WARNING - Quench   45266  did not converge
Qu      45266 E=   942166.8902493949 steps=10000 RMS= 0.21193     Markov E=    -405.4883538     t=   176553.9
Qu      45267 E=     -399.7158145384 steps=  718 RMS= 0.82171E-03 Markov E=    -405.4883538     t=   176556.4
Qu      45268 E=     -395.7465915867 steps=  355 RMS= 0.99407E-03 Markov E=    -405.4883538     t=   176557.4
Qu      45269 E=     -388.6853831294 steps=  640 RMS= 0.98244E-03 Markov E=    -405.4883538     t=   176559.5
Qu      45270 E=     -388.9098757334 steps=  730 RMS= 0.95030E-03 Markov E=    -405.4883538     t=   176561.9
Qu      45271 E=     -394.8892677094 steps=  749 RMS= 0.90646E-03 Markov E=    -405.4883538     t=   176564.5
Qu      45272 E=     -395.8637313781 steps=  528 RMS= 0.79437E-03 Markov E=    -405.4883538     t=   176566.1
Qu      45273 E=     -396.9305230563 steps=  615 RMS= 0.95825E-03 Markov E=    -405.4883538     t=   176568.2
Qu      45274 E=     -400.4896653508 steps=  532 RMS= 0.85874E-03 Markov E=    -405.4883538     t=   176569.9
Qu      45275 E=     -395.0792993555 steps=  497 RMS= 0.98642E-03 Markov E=    -405.4883538     t=   176571.4
Qu      45276 E=     -397.2164111906 steps=  468 RMS= 0.99955E-03 Markov E=    -405.4883538     t=   176572.8
Qu      45277 E=     -400.4896468388 steps=  483 RMS= 0.99790E-03 Markov E=    -405.4883538     t=   176574.2
Qu      45278 E=     -405.4885341626 steps=  897 RMS= 0.83769E-03 Markov E=    -405.4883538     t=   176577.5
Qu      45279 E=     -396.9305135945 steps=  592 RMS= 0.84635E-03 Markov E=    -405.4885342     t=   176579.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45280  did not converge
Qu      45280 E=     -392.4780642184 steps=  996 RMS= 0.43765E-01 Markov E=    -405.4885342     t=   176583.2
Qu      45281 E=     -394.9196632664 steps=  740 RMS= 0.91971E-03 Markov E=    -405.4885342     t=   176585.8
Qu      45282 E=     -395.2787787164 steps=  480 RMS= 0.90010E-03 Markov E=    -405.4885342     t=   176587.2
Qu      45283 E=     -397.0177115535 steps=  946 RMS= 0.77618E-03 Markov E=    -405.4885342     t=   176590.6
Qu      45284 E=     -405.4883529099 steps=  406 RMS= 0.65543E-03 Markov E=    -405.4885342     t=   176591.8
Qu      45285 E=     -397.3397975023 steps=  478 RMS= 0.98105E-03 Markov E=    -405.4883529     t=   176593.2
Qu      45286 E=     -405.4883016063 steps=  351 RMS= 0.93404E-03 Markov E=    -405.4883529     t=   176594.1
Qu      45287 E=     -405.4883343336 steps=  415 RMS= 0.88515E-03 Markov E=    -405.4883016     t=   176595.3
Qu      45288 E=     -376.9778343424 steps= 1115 RMS= 0.80851E-03 Markov E=    -405.4883343     t=   176599.5
Qu      45289 E=     -387.2050292005 steps=  507 RMS= 0.56628E-03 Markov E=    -405.4883343     t=   176601.1
Qu      45290 E=     -400.4896426273 steps=  489 RMS= 0.71776E-03 Markov E=    -405.4883343     t=   176602.5
Qu      45291 E=     -396.9305048757 steps=  612 RMS= 0.79315E-03 Markov E=    -405.4883343     t=   176604.5
Qu      45292 E=     -392.4787621941 steps=  561 RMS= 0.94562E-03 Markov E=    -405.4883343     t=   176606.3
Qu      45293 E=     -405.4883219236 steps=  443 RMS= 0.95400E-03 Markov E=    -405.4883343     t=   176607.6
Qu      45294 E=     -405.4883662830 steps=  525 RMS= 0.72260E-03 Markov E=    -405.4883219     t=   176609.2
Qu      45295 E=     -395.7841804264 steps=  642 RMS= 0.85045E-03 Markov E=    -405.4883663     t=   176611.4
Qu      45296 E=     -405.4883496264 steps=  306 RMS= 0.98734E-03 Markov E=    -405.4883663     t=   176612.1
Qu      45297 E=     -397.2166126472 steps=  920 RMS= 0.99742E-03 Markov E=    -405.4883496     t=   176615.5
Qu      45298 E=     -394.8738262802 steps=  440 RMS= 0.85940E-03 Markov E=    -405.4883496     t=   176616.8
Qu      45299 E=     -405.4882782037 steps=  351 RMS= 0.92506E-03 Markov E=    -405.4883496     t=   176617.7
Qu      45300 E=     -400.8771226789 steps=  453 RMS= 0.85004E-03 Markov E=    -405.4882782     t=   176619.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      45301 E=     -405.4883396492 steps=  430 RMS= 0.99342E-03 Markov E=    -400.8771227     t=   176620.3
Qu      45302 E=     -400.8771441050 steps=  570 RMS= 0.84305E-03 Markov E=    -405.4883396     t=   176622.2
Qu      45303 E=     -394.2510068183 steps=  432 RMS= 0.83497E-03 Markov E=    -405.4883396     t=   176623.4
Qu      45304 E=     -405.4882678046 steps=  303 RMS= 0.85288E-03 Markov E=    -405.4883396     t=   176624.2
Qu      45305 E=     -400.8771113947 steps=  418 RMS= 0.98384E-03 Markov E=    -405.4882678     t=   176625.4
Qu      45306 E=     -405.4883488221 steps=  395 RMS= 0.95914E-03 Markov E=    -405.4882678     t=   176626.4
Qu      45307 E=     -396.9305118255 steps=  574 RMS= 0.90948E-03 Markov E=    -405.4883488     t=   176628.3
Qu      45308 E=     -393.3525172521 steps=  862 RMS= 0.77886E-03 Markov E=    -405.4883488     t=   176631.4
Qu      45309 E=     -394.4367035942 steps=  537 RMS= 0.93768E-03 Markov E=    -405.4883488     t=   176633.1
Qu      45310 E=     -395.7468361599 steps=  416 RMS= 0.84524E-03 Markov E=    -405.4883488     t=   176634.3
Qu      45311 E=     -395.9425376056 steps=  489 RMS= 0.67303E-03 Markov E=    -405.4883488     t=   176635.8
Qu      45312 E=     -397.6890246158 steps=  637 RMS= 0.86054E-03 Markov E=    -405.4883488     t=   176637.9
Qu      45313 E=     -401.1058088877 steps=  893 RMS= 0.94260E-03 Markov E=    -405.4883488     t=   176641.2
Qu      45314 E=     -395.9300334258 steps=  413 RMS= 0.98496E-03 Markov E=    -405.4883488     t=   176642.4
Qu      45315 E=     -398.6103711819 steps=  704 RMS= 0.96556E-03 Markov E=    -405.4883488     t=   176644.8
Qu      45316 E=     -390.4507110460 steps=  856 RMS= 0.85382E-03 Markov E=    -405.4883488     t=   176647.9
Qu      45317 E=     -400.8771299368 steps=  417 RMS= 0.92957E-03 Markov E=    -405.4883488     t=   176649.1
Qu      45318 E=     -397.2165914527 steps=  615 RMS= 0.73587E-03 Markov E=    -405.4883488     t=   176651.1
Qu      45319 E=     -397.2164036030 steps=  676 RMS= 0.98715E-03 Markov E=    -405.4883488     t=   176653.4
Qu      45320 E=     -405.4883627090 steps=  557 RMS= 0.67180E-03 Markov E=    -405.4883488     t=   176655.2
Qu      45321 E=     -397.3397826975 steps=  392 RMS= 0.93731E-03 Markov E=    -405.4883627     t=   176656.3
Qu      45322 E=     -396.7495786926 steps=  709 RMS= 0.98298E-03 Markov E=    -405.4883627     t=   176658.7
Qu      45323 E=     -398.9004427800 steps=  426 RMS= 0.92187E-03 Markov E=    -405.4883627     t=   176659.9
Qu      45324 E=     -392.4789265920 steps=  931 RMS= 0.77980E-03 Markov E=    -405.4883627     t=   176663.3
Qu      45325 E=     -396.9305183452 steps=  567 RMS= 0.79021E-03 Markov E=    -405.4883627     t=   176665.1
Qu      45326 E=     -405.4883416748 steps=  401 RMS= 0.98468E-03 Markov E=    -405.4883627     t=   176666.2
Qu      45327 E=     -378.1855372313 steps=  659 RMS= 0.95406E-03 Markov E=    -405.4883417     t=   176668.4
Qu      45328 E=     -405.4883650897 steps=  370 RMS= 0.71029E-03 Markov E=    -405.4883417     t=   176669.4
Qu      45329 E=     -400.4896070028 steps=  418 RMS= 0.91153E-03 Markov E=    -405.4883651     t=   176670.6
Qu      45330 E=     -396.9301776464 steps=  633 RMS= 0.75510E-03 Markov E=    -405.4883651     t=   176672.7
Qu      45331 E=     -398.3975765416 steps=  422 RMS= 0.96926E-03 Markov E=    -405.4883651     t=   176673.9
Qu      45332 E=     -396.8672863047 steps=  490 RMS= 0.91155E-03 Markov E=    -405.4883651     t=   176675.3
Qu      45333 E=     -397.2164838157 steps=  483 RMS= 0.79863E-03 Markov E=    -405.4883651     t=   176676.8
Qu      45334 E=     -396.9305047894 steps=  634 RMS= 0.95724E-03 Markov E=    -405.4883651     t=   176678.8
Qu      45335 E=     -396.9305162869 steps=  475 RMS= 0.95813E-03 Markov E=    -405.4883651     t=   176680.3
Qu      45336 E=     -400.9629571086 steps=  826 RMS= 0.74285E-03 Markov E=    -405.4883651     t=   176683.2
Qu      45337 E=     -396.7494226747 steps=  753 RMS= 0.78221E-03 Markov E=    -405.4883651     t=   176685.8
Qu      45338 E=     2105.9359062625 steps=  838 RMS= 0.85023E-03 Markov E=    -405.4883651     t=   176688.8
Qu      45339 E=     -393.6877625001 steps=  786 RMS= 0.94779E-03 Markov E=    -405.4883651     t=   176691.6
Qu      45340 E=     -400.8770951562 steps=  370 RMS= 0.98504E-03 Markov E=    -405.4883651     t=   176698.8
Qu      45341 E=     -396.0573459627 steps=  974 RMS= 0.45523E-03 Markov E=    -405.4883651     t=   176702.3
Qu      45342 E=     -405.4883557946 steps=  434 RMS= 0.98439E-03 Markov E=    -405.4883651     t=   176703.5
Qu      45343 E=     -393.6363822865 steps=  522 RMS= 0.89154E-03 Markov E=    -405.4883558     t=   176705.2
Qu      45344 E=     -385.5340087791 steps=  882 RMS= 0.78573E-03 Markov E=    -405.4883558     t=   176712.2
Qu      45345 E=     -396.9302643637 steps=  801 RMS= 0.84798E-03 Markov E=    -405.4883558     t=   176715.0
Qu      45346 E=     -400.8771042941 steps=  324 RMS= 0.92951E-03 Markov E=    -405.4883558     t=   176715.8
Qu      45347 E=     -395.6370038260 steps=  732 RMS= 0.80496E-03 Markov E=    -405.4883558     t=   176718.4
Qu      45348 E=     -393.7673927408 steps=  375 RMS= 0.88733E-03 Markov E=    -405.4883558     t=   176719.4
Qu      45349 E=     -390.3954714997 steps=  951 RMS= 0.52376E-03 Markov E=    -405.4883558     t=   176722.9
Qu      45350 E=     -395.9425458154 steps=  477 RMS= 0.57320E-03 Markov E=    -405.4883558     t=   176724.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      45351 E=     -397.2164901424 steps=  538 RMS= 0.74658E-03 Markov E=    -405.4883558     t=   176726.0
Qu      45352 E=     -395.7468123153 steps=  422 RMS= 0.94684E-03 Markov E=    -405.4883558     t=   176727.2
Qu      45353 E=     -394.2758623787 steps=  558 RMS= 0.98021E-03 Markov E=    -405.4883558     t=   176728.9
Qu      45354 E=     -399.3333641981 steps=  373 RMS= 0.86219E-03 Markov E=    -405.4883558     t=   176729.9
Qu      45355 E=     -397.2165605088 steps=  680 RMS= 0.88636E-03 Markov E=    -405.4883558     t=   176732.2
Qu      45356 E=     -393.1623403841 steps=  596 RMS= 0.88371E-03 Markov E=    -405.4883558     t=   176734.1
Qu      45357 E=     -396.9305056122 steps=  520 RMS= 0.84257E-03 Markov E=    -405.4883558     t=   176735.7
Qu      45358 E=     -405.4882418261 steps=  316 RMS= 0.97472E-03 Markov E=    -405.4883558     t=   176736.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45359  did not converge
Qu      45359 E=   557869.9483423235 steps= 4296 RMS= 0.57390E-02 Markov E=    -405.4882418     t=   176756.2
Qu      45360 E=     -400.8771125606 steps=  455 RMS= 0.89113E-03 Markov E=    -405.4882418     t=   176757.6
Qu      45361 E=     -395.7842596293 steps=  482 RMS= 0.88046E-03 Markov E=    -405.4882418     t=   176759.0
Qu      45362 E=     -405.4883637694 steps=  433 RMS= 0.83338E-03 Markov E=    -405.4882418     t=   176760.2
Qu      45363 E=     -397.2165057650 steps=  503 RMS= 0.85180E-03 Markov E=    -405.4883638     t=   176761.8
Qu      45364 E=     -400.8771166026 steps=  386 RMS= 0.88473E-03 Markov E=    -405.4883638     t=   176762.8
Qu      45365 E=     -400.4896292893 steps=  524 RMS= 0.98666E-03 Markov E=    -405.4883638     t=   176764.4
Qu      45366 E=     -398.0734743837 steps=  924 RMS= 0.77868E-03 Markov E=    -405.4883638     t=   176767.8
Qu      45367 E=     -400.4896524529 steps=  484 RMS= 0.86264E-03 Markov E=    -405.4883638     t=   176769.3
Qu      45368 E=     -405.4883349517 steps=  383 RMS= 0.98225E-03 Markov E=    -405.4883638     t=   176770.3
Qu      45369 E=     -403.7765834109 steps=  410 RMS= 0.90210E-03 Markov E=    -405.4883350     t=   176771.5
Qu      45370 E=     -405.4883581497 steps=  379 RMS= 0.99060E-03 Markov E=    -405.4883350     t=   176772.5
Qu      45371 E=     -396.9304504345 steps=  506 RMS= 0.94684E-03 Markov E=    -405.4883581     t=   176774.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45372  did not converge
Qu      45372 E=     -388.5317798490 steps=  985 RMS= 0.58073E-01 Markov E=    -405.4883581     t=   176777.7
Qu      45373 E=     -385.6782882557 steps=  739 RMS= 0.99826E-03 Markov E=    -405.4883581     t=   176780.3
Qu      45374 E=     -405.4883662505 steps=  446 RMS= 0.92790E-03 Markov E=    -405.4883581     t=   176781.6
Qu      45375 E=     -396.9305210665 steps=  659 RMS= 0.98541E-03 Markov E=    -405.4883663     t=   176783.8
Qu      45376 E=     -395.9300897994 steps=  454 RMS= 0.97006E-03 Markov E=    -405.4883663     t=   176785.1
Qu      45377 E=     -392.6063329618 steps=  916 RMS= 0.97344E-03 Markov E=    -405.4883663     t=   176788.5
Qu      45378 E=     -400.4896544084 steps=  678 RMS= 0.77169E-03 Markov E=    -405.4883663     t=   176790.8
Qu      45379 E=     -405.4883553966 steps=  365 RMS= 0.79356E-03 Markov E=    -405.4883663     t=   176791.7
Qu      45380 E=     -396.9304573203 steps=  579 RMS= 0.71789E-03 Markov E=    -405.4883554     t=   176793.6
Qu      45381 E=     -385.4438355119 steps=  714 RMS= 0.93496E-03 Markov E=    -405.4883554     t=   176796.0
Qu      45382 E=     -404.0388140185 steps=  510 RMS= 0.94811E-03 Markov E=    -405.4883554     t=   176797.6
Qu      45383 E=     -405.4883233565 steps=  560 RMS= 0.88359E-03 Markov E=    -405.4883554     t=   176799.4
Qu      45384 E=     -399.8236238922 steps=  463 RMS= 0.94557E-03 Markov E=    -405.4883234     t=   176800.7
Qu      45385 E=     -394.9547754825 steps=  654 RMS= 0.79267E-03 Markov E=    -405.4883234     t=   176802.9
Qu      45386 E=     -397.2166147232 steps=  600 RMS= 0.67741E-03 Markov E=    -405.4883234     t=   176804.9
Qu      45387 E=     -391.9126354249 steps=  609 RMS= 0.89787E-03 Markov E=    -405.4883234     t=   176806.9
Qu      45388 E=     -391.6992851275 steps=  843 RMS= 0.76562E-03 Markov E=    -405.4883234     t=   176809.9
Qu      45389 E=     -405.4883290308 steps=  335 RMS= 0.82611E-03 Markov E=    -405.4883234     t=   176810.7
Qu      45390 E=     -397.7857998994 steps=  839 RMS= 0.91518E-03 Markov E=    -405.4883290     t=   176813.7
Qu      45391 E=     -398.7850812429 steps=  474 RMS= 0.89905E-03 Markov E=    -405.4883290     t=   176815.1
Qu      45392 E=     -397.2172860261 steps=  765 RMS= 0.73253E-03 Markov E=    -405.4883290     t=   176817.7
Qu      45393 E=     -397.2164771930 steps=  472 RMS= 0.95345E-03 Markov E=    -405.4883290     t=   176819.1
Qu      45394 E=     -388.6387168135 steps=  686 RMS= 0.66147E-03 Markov E=    -405.4883290     t=   176821.4
Qu      45395 E=     -385.7118267810 steps=  946 RMS= 0.89917E-03 Markov E=    -405.4883290     t=   176824.8
Qu      45396 E=     -399.3333714364 steps=  514 RMS= 0.58074E-03 Markov E=    -405.4883290     t=   176826.4
Qu      45397 E=     -400.4896111983 steps=  553 RMS= 0.97871E-03 Markov E=    -405.4883290     t=   176828.1
Qu      45398 E=     -395.4912048226 steps=  840 RMS= 0.86905E-03 Markov E=    -405.4883290     t=   176831.1
Qu      45399 E=     -382.3073963533 steps=  616 RMS= 0.96005E-03 Markov E=    -405.4883290     t=   176833.2
Qu      45400 E=     -405.4883154886 steps=  374 RMS= 0.93271E-03 Markov E=    -405.4883290     t=   176834.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      45401 E=     -400.4896540281 steps=  466 RMS= 0.98862E-03 Markov E=    -405.4883155     t=   176835.6
Qu      45402 E=     -395.7842582789 steps=  409 RMS= 0.95506E-03 Markov E=    -405.4883155     t=   176836.7
Qu      45403 E=     -396.9305152146 steps=  503 RMS= 0.96261E-03 Markov E=    -405.4883155     t=   176838.3
Qu      45404 E=     -405.4883588814 steps=  406 RMS= 0.79276E-03 Markov E=    -405.4883155     t=   176839.4
Qu      45405 E=     -405.4883601084 steps=  464 RMS= 0.86466E-03 Markov E=    -405.4883589     t=   176840.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45406  did not converge
Qu      45406 E=     -386.3500625108 steps=  993 RMS= 0.12012E-01 Markov E=    -405.4883601     t=   176844.6
Qu      45407 E=     -396.9304655673 steps=  569 RMS= 0.92087E-03 Markov E=    -405.4883601     t=   176846.4
WARNING - Quench   45408  did not converge
Qu      45408 E=   609771.9388283314 steps=10000 RMS= 0.51100E-01 Markov E=    -405.4883601     t=   176892.7
Qu      45409 E=     -405.4883457761 steps=  443 RMS= 0.78080E-03 Markov E=    -405.4883601     t=   176893.9
Qu      45410 E=     -405.4883504564 steps=  431 RMS= 0.85283E-03 Markov E=    -405.4883458     t=   176895.2
Qu      45411 E=     -394.7612982079 steps=  705 RMS= 0.94274E-03 Markov E=    -405.4883505     t=   176897.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45412  did not converge
Qu      45412 E=   418580.1380178444 steps= 6917 RMS= 0.39480E-02 Markov E=    -405.4883505     t=   176929.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45413  did not converge
Qu      45413 E=   557865.1684741845 steps= 4480 RMS= 0.39673E-02 Markov E=    -405.4883505     t=   176949.7
Qu      45414 E=     -395.7842922921 steps=  499 RMS= 0.92460E-03 Markov E=    -405.4883505     t=   176951.2
Qu      45415 E=     -394.6070030844 steps=  507 RMS= 0.83903E-03 Markov E=    -405.4883505     t=   176952.8
Qu      45416 E=     -401.2522072148 steps=  514 RMS= 0.97153E-03 Markov E=    -405.4883505     t=   176954.4
Qu      45417 E=     -402.0200237165 steps=  418 RMS= 0.98774E-03 Markov E=    -401.2522072     t=   176955.5
Qu      45418 E=     -402.0199658369 steps=  696 RMS= 0.82045E-03 Markov E=    -402.0200237     t=   176958.0
Qu      45419 E=     -400.9216384650 steps=  478 RMS= 0.75027E-03 Markov E=    -402.0199658     t=   176959.4
Qu      45420 E=     -404.4904081045 steps=  676 RMS= 0.93564E-03 Markov E=    -402.0199658     t=   176961.7
Qu      45421 E=     -401.1263021258 steps=  563 RMS= 0.94854E-03 Markov E=    -404.4904081     t=   176963.5
Qu      45422 E=     -392.7247938212 steps=  730 RMS= 0.98608E-03 Markov E=    -404.4904081     t=   176966.1
WARNING - Quench   45423  did not converge
Qu      45423 E=  1644856.6570063800 steps=10000 RMS= 0.12652     Markov E=    -404.4904081     t=   177011.6
Qu      45424 E=     -393.9747425590 steps=  475 RMS= 0.81578E-03 Markov E=    -404.4904081     t=   177013.1
Qu      45425 E=     -404.4903820123 steps=  450 RMS= 0.84027E-03 Markov E=    -404.4904081     t=   177014.4
Qu      45426 E=     -401.2521855738 steps=  603 RMS= 0.98023E-03 Markov E=    -404.4903820     t=   177016.4
Qu      45427 E=     -387.1424936476 steps=  690 RMS= 0.82242E-03 Markov E=    -404.4903820     t=   177018.6
Qu      45428 E=     -400.9562139275 steps=  823 RMS= 0.72560E-03 Markov E=    -404.4903820     t=   177021.6
Qu      45429 E=     -404.4904230794 steps=  681 RMS= 0.98924E-03 Markov E=    -404.4903820     t=   177024.0
Qu      45430 E=     -388.6481128750 steps=  613 RMS= 0.93983E-03 Markov E=    -404.4904231     t=   177026.0
Qu      45431 E=     -396.8711413163 steps=  685 RMS= 0.87961E-03 Markov E=    -404.4904231     t=   177028.4
Qu      45432 E=     -404.4904050172 steps=  404 RMS= 0.75325E-03 Markov E=    -404.4904231     t=   177029.5
Qu      45433 E=     -401.1261811570 steps=  493 RMS= 0.85513E-03 Markov E=    -404.4904050     t=   177031.0
Qu      45434 E=     -403.3768639452 steps=  466 RMS= 0.92565E-03 Markov E=    -404.4904050     t=   177032.4
Qu      45435 E=     -404.4563086091 steps=  839 RMS= 0.69955E-03 Markov E=    -403.3768639     t=   177035.4
Qu      45436 E=     -405.6239316343 steps=  491 RMS= 0.74100E-03 Markov E=    -404.4563086     t=   177036.9
Qu      45437 E=     -405.7015775105 steps=  734 RMS= 0.97417E-03 Markov E=    -405.6239316     t=   177039.4
Qu      45438 E=     -389.7399249949 steps=  643 RMS= 0.98692E-03 Markov E=    -405.7015775     t=   177041.5
Qu      45439 E=     -397.9985452607 steps=  464 RMS= 0.97694E-03 Markov E=    -405.7015775     t=   177042.9
Qu      45440 E=     -405.6239277343 steps=  494 RMS= 0.99988E-03 Markov E=    -405.7015775     t=   177044.4
Qu      45441 E=     -400.5528898386 steps=  375 RMS= 0.97009E-03 Markov E=    -405.6239277     t=   177045.4
Qu      45442 E=     -405.6239215461 steps=  366 RMS= 0.96772E-03 Markov E=    -405.6239277     t=   177046.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45443  did not converge
Qu      45443 E=     -405.6910752228 steps=  984 RMS= 0.26442E-01 Markov E=    -405.6239215     t=   177050.1
Qu      45444 E=     -405.6240396631 steps=  555 RMS= 0.96615E-03 Markov E=    -405.6910752     t=   177051.8
Qu      45445 E=     -404.4563025505 steps=  431 RMS= 0.92730E-03 Markov E=    -405.6240397     t=   177053.1
Qu      45446 E=     -396.3807586106 steps=  383 RMS= 0.97794E-03 Markov E=    -404.4563026     t=   177054.1
Qu      45447 E=     -404.4562870777 steps=  345 RMS= 0.81265E-03 Markov E=    -404.4563026     t=   177055.0
Qu      45448 E=     -404.4562860296 steps=  328 RMS= 0.99935E-03 Markov E=    -404.4562871     t=   177055.8
Qu      45449 E=     -404.4563018961 steps=  378 RMS= 0.83763E-03 Markov E=    -404.4562860     t=   177056.8
Qu      45450 E=     -404.4562971109 steps=  325 RMS= 0.74037E-03 Markov E=    -404.4563019     t=   177057.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      45451 E=     -405.6239354984 steps=  717 RMS= 0.93908E-03 Markov E=    -404.4562971     t=   177060.2
Qu      45452 E=     -397.9512659001 steps=  409 RMS= 0.91490E-03 Markov E=    -405.6239355     t=   177061.3
Qu      45453 E=     -405.6239424254 steps=  816 RMS= 0.99632E-03 Markov E=    -405.6239355     t=   177064.2
Qu      45454 E=     -405.6239059541 steps=  374 RMS= 0.87068E-03 Markov E=    -405.6239424     t=   177065.3
Qu      45455 E=     -398.6086276625 steps=  579 RMS= 0.99361E-03 Markov E=    -405.6239060     t=   177067.1
Qu      45456 E=     -405.6239175003 steps=  393 RMS= 0.96815E-03 Markov E=    -405.6239060     t=   177068.2
Qu      45457 E=     -405.6239300519 steps=  479 RMS= 0.59258E-03 Markov E=    -405.6239175     t=   177069.6
Qu      45458 E=     -405.6238876515 steps=  329 RMS= 0.97140E-03 Markov E=    -405.6239301     t=   177070.5
Qu      45459 E=     -398.6085775424 steps=  641 RMS= 0.84419E-03 Markov E=    -405.6238877     t=   177072.6
Qu      45460 E=     -405.6239295779 steps=  446 RMS= 0.93598E-03 Markov E=    -405.6238877     t=   177073.9
Qu      45461 E=     -398.1111781720 steps=  719 RMS= 0.94485E-03 Markov E=    -405.6239296     t=   177076.3
Qu      45462 E=     -394.9041745871 steps=  615 RMS= 0.80274E-03 Markov E=    -405.6239296     t=   177078.3
Qu      45463 E=     -405.6249559566 steps=  508 RMS= 0.91864E-03 Markov E=    -405.6239296     t=   177079.9
Qu      45464 E=     -398.9530566954 steps=  421 RMS= 0.91978E-03 Markov E=    -405.6249560     t=   177081.1
Qu      45465 E=     -396.7151268838 steps=  505 RMS= 0.78938E-03 Markov E=    -405.6249560     t=   177082.6
Qu      45466 E=     -394.0297142828 steps=  377 RMS= 0.86175E-03 Markov E=    -405.6249560     t=   177083.6
Qu      45467 E=     -389.4312828500 steps=  696 RMS= 0.98046E-03 Markov E=    -405.6249560     t=   177086.0
Qu      45468 E=     -401.9676263813 steps=  393 RMS= 0.85440E-03 Markov E=    -405.6249560     t=   177087.1
Qu      45469 E=     -398.6086231186 steps=  391 RMS= 0.89931E-03 Markov E=    -405.6249560     t=   177088.1
Qu      45470 E=     -404.4562700355 steps=  340 RMS= 0.98266E-03 Markov E=    -405.6249560     t=   177089.0
Qu      45471 E=     -405.6239142339 steps=  425 RMS= 0.98739E-03 Markov E=    -405.6249560     t=   177090.2
Qu      45472 E=     -397.9985425690 steps=  707 RMS= 0.84308E-03 Markov E=    -405.6239142     t=   177092.7
Qu      45473 E=     -405.6239248314 steps=  344 RMS= 0.93086E-03 Markov E=    -405.6239142     t=   177093.6
Qu      45474 E=     -398.6085864648 steps=  418 RMS= 0.88930E-03 Markov E=    -405.6239248     t=   177094.7
Qu      45475 E=     -397.6873458795 steps=  724 RMS= 0.94057E-03 Markov E=    -405.6239248     t=   177097.2
Qu      45476 E=     -398.8466890170 steps=  659 RMS= 0.89986E-03 Markov E=    -405.6239248     t=   177099.5
Qu      45477 E=     -397.9985430208 steps=  470 RMS= 0.97160E-03 Markov E=    -405.6239248     t=   177100.8
Qu      45478 E=     -405.6239158629 steps=  382 RMS= 0.91549E-03 Markov E=    -405.6239248     t=   177101.9
Qu      45479 E=     -405.6239204839 steps=  322 RMS= 0.85770E-03 Markov E=    -405.6239159     t=   177102.7
Qu      45480 E=     -405.6238971304 steps=  391 RMS= 0.88437E-03 Markov E=    -405.6239205     t=   177103.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45481  did not converge
Qu      45481 E=   418579.6581031387 steps= 4287 RMS= 0.18023E-01 Markov E=    -405.6238971     t=   177123.3
Qu      45482 E=     -398.1169095298 steps=  838 RMS= 0.78321E-03 Markov E=    -405.6238971     t=   177126.2
Qu      45483 E=     -397.9985367239 steps=  883 RMS= 0.94696E-03 Markov E=    -405.6238971     t=   177129.4
Qu      45484 E=     -405.6239025148 steps=  345 RMS= 0.99751E-03 Markov E=    -405.6238971     t=   177130.3
Qu      45485 E=     -387.3845014046 steps=  720 RMS= 0.81483E-03 Markov E=    -405.6239025     t=   177132.8
Qu      45486 E=     3271.5182333107 steps=  651 RMS= 0.91104E-03 Markov E=    -405.6239025     t=   177135.0
Qu      45487 E=     -405.6238978555 steps=  333 RMS= 0.98353E-03 Markov E=    -405.6239025     t=   177135.9
Qu      45488 E=     -395.5544052106 steps=  404 RMS= 0.99154E-03 Markov E=    -405.6238979     t=   177137.0
Qu      45489 E=     -397.9985407591 steps=  388 RMS= 0.93097E-03 Markov E=    -405.6238979     t=   177138.0
Qu      45490 E=     -405.6236145297 steps=  780 RMS= 0.79065E-03 Markov E=    -405.6238979     t=   177140.8
Qu      45491 E=     -398.8466634578 steps=  419 RMS= 0.76578E-03 Markov E=    -405.6236145     t=   177142.0
Qu      45492 E=     -397.8174247408 steps=  901 RMS= 0.72858E-03 Markov E=    -405.6236145     t=   177145.3
Qu      45493 E=     -372.3347228324 steps=  585 RMS= 0.90650E-03 Markov E=    -405.6236145     t=   177147.2
Qu      45494 E=     -404.4563056664 steps=  561 RMS= 0.94624E-03 Markov E=    -405.6236145     t=   177149.1
Qu      45495 E=     -405.6239102205 steps=  337 RMS= 0.96655E-03 Markov E=    -405.6236145     t=   177149.9
Qu      45496 E=     -398.0003366332 steps=  707 RMS= 0.94553E-03 Markov E=    -405.6239102     t=   177152.3
Qu      45497 E=     -394.5595928121 steps=  477 RMS= 0.86272E-03 Markov E=    -405.6239102     t=   177153.7
Qu      45498 E=     -405.6239040450 steps=  382 RMS= 0.84625E-03 Markov E=    -405.6239102     t=   177154.8
Qu      45499 E=     3271.1252044533 steps=  574 RMS= 0.75954E-03 Markov E=    -405.6239040     t=   177156.6
Qu      45500 E=     -388.5619176894 steps=  932 RMS= 0.70996E-03 Markov E=    -405.6239040     t=   177159.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      45501 E=     -405.6239414233 steps=  698 RMS= 0.93104E-03 Markov E=    -405.6239040     t=   177162.4
Qu      45502 E=     -398.6086106554 steps=  413 RMS= 0.82568E-03 Markov E=    -405.6239414     t=   177163.5
Qu      45503 E=     -395.5544254864 steps=  611 RMS= 0.99887E-03 Markov E=    -405.6239414     t=   177165.5
Qu      45504 E=     -397.7792914227 steps=  466 RMS= 0.96796E-03 Markov E=    -405.6239414     t=   177166.9
Qu      45505 E=     -405.6239440982 steps=  473 RMS= 0.95634E-03 Markov E=    -405.6239414     t=   177168.3
WARNING - Quench   45506  did not converge
Qu      45506 E=  2239045.1973089320 steps=10000 RMS= 0.30232     Markov E=    -405.6239441     t=   177213.8
Qu      45507 E=     -395.6519607062 steps=  629 RMS= 0.65834E-03 Markov E=    -405.6239441     t=   177215.9
Qu      45508 E=     -397.9985307997 steps=  589 RMS= 0.95488E-03 Markov E=    -405.6239441     t=   177217.8
Qu      45509 E=     -397.9985409334 steps=  527 RMS= 0.97540E-03 Markov E=    -405.6239441     t=   177219.4
Qu      45510 E=     -398.7747447770 steps=  759 RMS= 0.75940E-03 Markov E=    -405.6239441     t=   177222.1
Qu      45511 E=     -397.9985239198 steps=  677 RMS= 0.89435E-03 Markov E=    -405.6239441     t=   177224.4
Qu      45512 E=     -398.6769234862 steps=  818 RMS= 0.90046E-03 Markov E=    -405.6239441     t=   177227.3
Qu      45513 E=     -404.4562913809 steps=  432 RMS= 0.92922E-03 Markov E=    -405.6239441     t=   177228.5
Qu      45514 E=     -405.6239225201 steps=  300 RMS= 0.86014E-03 Markov E=    -405.6239441     t=   177229.3
Qu      45515 E=     -384.2445651287 steps=  738 RMS= 0.98595E-03 Markov E=    -405.6239225     t=   177231.8
Qu      45516 E=     -405.6238992787 steps=  300 RMS= 0.94077E-03 Markov E=    -405.6239225     t=   177232.6
Qu      45517 E=     -398.6086468771 steps=  396 RMS= 0.95081E-03 Markov E=    -405.6238993     t=   177233.7
Qu      45518 E=     -396.7150791395 steps=  405 RMS= 0.96523E-03 Markov E=    -405.6238993     t=   177234.8
Qu      45519 E=     -397.9985527007 steps=  507 RMS= 0.78837E-03 Markov E=    -405.6238993     t=   177236.3
Qu      45520 E=     -405.6239150223 steps=  331 RMS= 0.97836E-03 Markov E=    -405.6238993     t=   177237.2
Qu      45521 E=     -404.4562992576 steps=  450 RMS= 0.74121E-03 Markov E=    -405.6239150     t=   177238.5
Qu      45522 E=     -397.9985514926 steps=  767 RMS= 0.91319E-03 Markov E=    -405.6239150     t=   177241.2
Qu      45523 E=   418574.7631109589 steps= 7761 RMS= 0.38646E-03 Markov E=    -405.6239150     t=   177276.0
Qu      45524 E=     -405.6239173439 steps=  527 RMS= 0.96666E-03 Markov E=    -405.6239150     t=   177277.6
Qu      45525 E=     -405.6239468236 steps=  391 RMS= 0.61733E-03 Markov E=    -405.6239173     t=   177278.7
Qu      45526 E=     -405.6239164613 steps=  359 RMS= 0.95230E-03 Markov E=    -405.6239468     t=   177279.7
Qu      45527 E=     -397.9985425601 steps=  589 RMS= 0.98688E-03 Markov E=    -405.6239165     t=   177281.6
Qu      45528 E=     -405.6239025662 steps=  411 RMS= 0.80526E-03 Markov E=    -405.6239165     t=   177282.7
Qu      45529 E=     -398.6086206884 steps=  449 RMS= 0.98650E-03 Markov E=    -405.6239026     t=   177284.0
Qu      45530 E=     -405.6239109681 steps=  382 RMS= 0.88631E-03 Markov E=    -405.6239026     t=   177285.1
Qu      45531 E=     2108.3254395559 steps=  722 RMS= 0.81409E-03 Markov E=    -405.6239110     t=   177287.6
Qu      45532 E=     -398.6086461400 steps=  553 RMS= 0.89991E-03 Markov E=    -405.6239110     t=   177289.4
Qu      45533 E=     -398.0011986455 steps=  853 RMS= 0.89271E-03 Markov E=    -405.6239110     t=   177292.4
Qu      45534 E=     -405.6239067800 steps=  310 RMS= 0.97442E-03 Markov E=    -405.6239110     t=   177293.1
Qu      45535 E=     -405.6239274172 steps=  450 RMS= 0.98298E-03 Markov E=    -405.6239068     t=   177294.4
WARNING - Quench   45536  did not converge
Qu      45536 E=  1644847.0242508230 steps=10000 RMS=  1.5848     Markov E=    -405.6239274     t=   177340.0
Qu      45537 E=   148943.3662861429 steps= 4316 RMS= 0.88900E-03 Markov E=    -405.6239274     t=   177358.9
Qu      45538 E=     -398.0964051718 steps=  878 RMS= 0.99688E-03 Markov E=    -405.6239274     t=   177362.0
Qu      45539 E=     -397.3024413854 steps=  398 RMS= 0.85732E-03 Markov E=    -405.6239274     t=   177363.1
Qu      45540 E=     -387.7812942602 steps=  741 RMS= 0.90034E-03 Markov E=    -405.6239274     t=   177365.6
Qu      45541 E=     -398.6086406927 steps=  386 RMS= 0.91024E-03 Markov E=    -405.6239274     t=   177366.6
Qu      45542 E=     -398.6237072701 steps=  501 RMS= 0.81746E-03 Markov E=    -405.6239274     t=   177368.1
Qu      45543 E=     -405.6239230552 steps=  306 RMS= 0.97431E-03 Markov E=    -405.6239274     t=   177368.9
Qu      45544 E=     -395.8492944597 steps=  761 RMS= 0.76459E-03 Markov E=    -405.6239231     t=   177371.6
Qu      45545 E=     -405.6239201887 steps=  353 RMS= 0.91628E-03 Markov E=    -405.6239231     t=   177372.5
Qu      45546 E=     -383.5632842576 steps=  843 RMS= 0.98327E-03 Markov E=    -405.6239202     t=   177375.5
Qu      45547 E=     -387.1924631105 steps=  850 RMS= 0.94055E-03 Markov E=    -405.6239202     t=   177378.5
Qu      45548 E=     -397.9985542655 steps=  843 RMS= 0.93918E-03 Markov E=    -405.6239202     t=   177381.6
Qu      45549 E=     -395.7100668127 steps=  551 RMS= 0.72006E-03 Markov E=    -405.6239202     t=   177383.3
Qu      45550 E=     -374.6012801163 steps=  631 RMS= 0.87896E-03 Markov E=    -405.6239202     t=   177385.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      45551 E=     -389.7418540469 steps=  735 RMS= 0.87026E-03 Markov E=    -405.6239202     t=   177388.0
Qu      45552 E=     -394.0297409151 steps=  408 RMS= 0.99645E-03 Markov E=    -405.6239202     t=   177389.1
Qu      45553 E=     -405.6239305167 steps=  401 RMS= 0.93024E-03 Markov E=    -405.6239202     t=   177390.2
Qu      45554 E=     -397.9985361992 steps=  387 RMS= 0.89791E-03 Markov E=    -405.6239305     t=   177391.3
Qu      45555 E=     -398.6086337108 steps=  348 RMS= 0.88522E-03 Markov E=    -405.6239305     t=   177392.2
Qu      45556 E=     -386.0031934988 steps=  680 RMS= 0.73404E-03 Markov E=    -405.6239305     t=   177394.5
Qu      45557 E=     -405.6239050993 steps=  332 RMS= 0.96228E-03 Markov E=    -405.6239305     t=   177395.3
Qu      45558 E=     -405.6239293860 steps=  316 RMS= 0.92259E-03 Markov E=    -405.6239051     t=   177396.1
Qu      45559 E=     -398.6086479712 steps=  561 RMS= 0.96747E-03 Markov E=    -405.6239294     t=   177398.0
Qu      45560 E=     -397.9985394130 steps=  619 RMS= 0.97482E-03 Markov E=    -405.6239294     t=   177400.0
Qu      45561 E=     -398.6086273878 steps=  572 RMS= 0.86421E-03 Markov E=    -405.6239294     t=   177401.8
Qu      45562 E=     -384.0117181683 steps=  780 RMS= 0.94412E-03 Markov E=    -405.6239294     t=   177404.6
WARNING - Quench   45563  did not converge
Qu      45563 E=   919930.1378360394 steps=10000 RMS=  1.8353     Markov E=    -405.6239294     t=   177449.1
Qu      45564 E=     -390.0486551583 steps=  798 RMS= 0.94007E-03 Markov E=    -405.6239294     t=   177451.9
Qu      45565 E=     -398.6086090528 steps=  592 RMS= 0.97267E-03 Markov E=    -405.6239294     t=   177453.8
Qu      45566 E=     -397.9985450950 steps=  498 RMS= 0.93036E-03 Markov E=    -405.6239294     t=   177455.3
Qu      45567 E=     -396.7151036232 steps=  480 RMS= 0.90651E-03 Markov E=    -405.6239294     t=   177456.8
Qu      45568 E=     -405.6239423885 steps=  454 RMS= 0.74975E-03 Markov E=    -405.6239294     t=   177458.1
Qu      45569 E=     -405.6239486389 steps=  517 RMS= 0.75279E-03 Markov E=    -405.6239424     t=   177459.7
Qu      45570 E=     -391.2796324579 steps=  352 RMS= 0.88702E-03 Markov E=    -405.6239486     t=   177460.6
Qu      45571 E=     -398.6086092872 steps=  423 RMS= 0.94641E-03 Markov E=    -405.6239486     t=   177461.8
Qu      45572 E=     -398.6086044214 steps=  353 RMS= 0.98190E-03 Markov E=    -405.6239486     t=   177462.7
Qu      45573 E=     -405.6238925180 steps=  355 RMS= 0.83482E-03 Markov E=    -405.6239486     t=   177463.7
Qu      45574 E=     -397.9999310578 steps=  717 RMS= 0.92201E-03 Markov E=    -405.6238925     t=   177466.1
Qu      45575 E=     -398.9530473629 steps=  441 RMS= 0.93030E-03 Markov E=    -405.6238925     t=   177467.4
WARNING - Quench   45576  did not converge
Qu      45576 E=  1014865.8183372480 steps=10000 RMS= 0.43359E-01 Markov E=    -405.6238925     t=   177512.9
Qu      45577 E=     -397.9985361149 steps=  460 RMS= 0.94860E-03 Markov E=    -405.6238925     t=   177514.2
WARNING - Quench   45578  did not converge
Qu      45578 E=   389043.9028138582 steps=10000 RMS= 0.77507E-02 Markov E=    -405.6238925     t=   177560.3
Qu      45579 E=     -405.6239067528 steps=  366 RMS= 0.89154E-03 Markov E=    -405.6238925     t=   177561.3
Qu      45580 E=     -405.6239145146 steps=  414 RMS= 0.88264E-03 Markov E=    -405.6239068     t=   177562.4
Qu      45581 E=     -397.4094445293 steps=  705 RMS= 0.86246E-03 Markov E=    -405.6239145     t=   177564.8
Qu      45582 E=     -405.6239277205 steps=  336 RMS= 0.84934E-03 Markov E=    -405.6239145     t=   177565.7
Qu      45583 E=     -405.6239173522 steps=  353 RMS= 0.95756E-03 Markov E=    -405.6239277     t=   177566.6
Qu      45584 E=     -396.7151010310 steps=  378 RMS= 0.85353E-03 Markov E=    -405.6239174     t=   177567.7
Qu      45585 E=     -394.5596377745 steps=  541 RMS= 0.97422E-03 Markov E=    -405.6239174     t=   177569.4
Qu      45586 E=     -397.9985466995 steps=  860 RMS= 0.99191E-03 Markov E=    -405.6239174     t=   177572.5
Qu      45587 E=     -378.9912613095 steps=  748 RMS= 0.64237E-03 Markov E=    -405.6239174     t=   177575.2
Qu      45588 E=     -389.2011736701 steps=  513 RMS= 0.64643E-03 Markov E=    -405.6239174     t=   177576.7
Qu      45589 E=     -397.8174104697 steps=  786 RMS= 0.82697E-03 Markov E=    -405.6239174     t=   177579.5
Qu      45590 E=     -405.6239031154 steps=  328 RMS= 0.98649E-03 Markov E=    -405.6239174     t=   177580.4
Qu      45591 E=     -398.0089766460 steps=  977 RMS= 0.94896E-03 Markov E=    -405.6239031     t=   177584.0
Qu      45592 E=     -397.9985417841 steps=  427 RMS= 0.83969E-03 Markov E=    -405.6239031     t=   177585.2
Qu      45593 E=     -405.6239446833 steps=  820 RMS= 0.82333E-03 Markov E=    -405.6239031     t=   177588.2
Qu      45594 E=     -396.7151202806 steps=  499 RMS= 0.89824E-03 Markov E=    -405.6239447     t=   177589.7
Qu      45595 E=     -405.6238934076 steps=  316 RMS= 0.86526E-03 Markov E=    -405.6239447     t=   177590.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45596  did not converge
Qu      45596 E=   389055.2603796831 steps= 7675 RMS= 0.73627E-02 Markov E=    -405.6238934     t=   177625.8
Qu      45597 E=     -398.8466872308 steps=  437 RMS= 0.75530E-03 Markov E=    -405.6238934     t=   177627.0
Qu      45598 E=     -397.9985360838 steps=  622 RMS= 0.96801E-03 Markov E=    -405.6238934     t=   177629.1
Qu      45599 E=     -405.6239258719 steps=  415 RMS= 0.84354E-03 Markov E=    -405.6238934     t=   177630.3
Qu      45600 E=     -405.6239173553 steps=  302 RMS= 0.96287E-03 Markov E=    -405.6239259     t=   177631.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      45601 E=     -392.5373154680 steps=  844 RMS= 0.81733E-03 Markov E=    -405.6239174     t=   177634.1
Qu      45602 E=     -397.9985252019 steps=  673 RMS= 0.99635E-03 Markov E=    -405.6239174     t=   177636.4
Qu      45603 E=     -405.6239380575 steps=  363 RMS= 0.88332E-03 Markov E=    -405.6239174     t=   177637.4
Qu      45604 E=     -398.6086191698 steps=  370 RMS= 0.97062E-03 Markov E=    -405.6239381     t=   177638.3
Qu      45605 E=     -382.1271649064 steps=  619 RMS= 0.99525E-03 Markov E=    -405.6239381     t=   177640.4
Qu      45606 E=     -396.7151168732 steps=  371 RMS= 0.97877E-03 Markov E=    -405.6239381     t=   177641.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45607  did not converge
Qu      45607 E=   418574.7631710242 steps= 4376 RMS= 0.22887E-02 Markov E=    -405.6239381     t=   177661.0
Qu      45608 E=     -405.6239489885 steps=  418 RMS= 0.85538E-03 Markov E=    -405.6239381     t=   177662.2
Qu      45609 E=     -395.2979146787 steps=  583 RMS= 0.95193E-03 Markov E=    -405.6239490     t=   177664.1
Qu      45610 E=     -405.6239403960 steps=  515 RMS= 0.95187E-03 Markov E=    -405.6239490     t=   177665.7
Qu      45611 E=     -394.6720424659 steps= 1341 RMS= 0.78761E-03 Markov E=    -405.6239404     t=   177671.1
Qu      45612 E=     -396.7151062030 steps=  407 RMS= 0.97685E-03 Markov E=    -405.6239404     t=   177672.3
Qu      45613 E=     -397.9985414766 steps=  453 RMS= 0.92194E-03 Markov E=    -405.6239404     t=   177673.6
Qu      45614 E=     -391.8353531515 steps=  770 RMS= 0.74240E-03 Markov E=    -405.6239404     t=   177676.2
Qu      45615 E=     -404.4563098920 steps=  603 RMS= 0.75696E-03 Markov E=    -405.6239404     t=   177678.2
Qu      45616 E=     -393.1004461727 steps=  495 RMS= 0.89072E-03 Markov E=    -405.6239404     t=   177679.8
Qu      45617 E=     -396.1034674761 steps=  470 RMS= 0.89630E-03 Markov E=    -405.6239404     t=   177681.1
Qu      45618 E=     -405.6238689327 steps=  301 RMS= 0.89388E-03 Markov E=    -405.6239404     t=   177681.9
Qu      45619 E=     -397.7792890690 steps=  493 RMS= 0.97172E-03 Markov E=    -405.6238689     t=   177683.4
Qu      45620 E=     -405.6238962488 steps=  351 RMS= 0.99939E-03 Markov E=    -405.6238689     t=   177684.3
Qu      45621 E=     -405.6239100968 steps=  385 RMS= 0.85734E-03 Markov E=    -405.6238962     t=   177685.3
Qu      45622 E=     2969.0128147389 steps=  720 RMS= 0.94976E-03 Markov E=    -405.6239101     t=   177687.8
Qu      45623 E=     -405.6239327062 steps=  431 RMS= 0.75712E-03 Markov E=    -405.6239101     t=   177689.0
Qu      45624 E=     -405.6239230165 steps=  428 RMS= 0.94711E-03 Markov E=    -405.6239327     t=   177690.3
Qu      45625 E=     -405.6239112937 steps=  388 RMS= 0.99395E-03 Markov E=    -405.6239230     t=   177691.3
Qu      45626 E=     -398.6086361425 steps=  498 RMS= 0.98131E-03 Markov E=    -405.6239113     t=   177692.8
Qu      45627 E=     -405.6239033092 steps=  355 RMS= 0.99286E-03 Markov E=    -405.6239113     t=   177693.7
Qu      45628 E=     -405.6390197294 steps=  854 RMS= 0.98332E-03 Markov E=    -405.6239033     t=   177696.7
Qu      45629 E=     -397.3024920828 steps=  439 RMS= 0.87562E-03 Markov E=    -405.6390197     t=   177698.0
Qu      45630 E=     -397.9984996508 steps=  502 RMS= 0.97880E-03 Markov E=    -405.6390197     t=   177699.5
Qu      45631 E=     -405.6238797151 steps=  268 RMS= 0.94103E-03 Markov E=    -405.6390197     t=   177700.1
Qu      45632 E=     -405.6239143286 steps=  336 RMS= 0.94767E-03 Markov E=    -405.6238797     t=   177701.0
Qu      45633 E=     -405.6239183416 steps=  628 RMS= 0.95454E-03 Markov E=    -405.6239143     t=   177703.1
Qu      45634 E=     -395.5540657978 steps=  751 RMS= 0.98670E-03 Markov E=    -405.6239183     t=   177705.7
Qu      45635 E=     -405.6239147180 steps=  342 RMS= 0.92293E-03 Markov E=    -405.6239183     t=   177706.6
Qu      45636 E=     -389.8819972963 steps=  739 RMS= 0.96893E-03 Markov E=    -405.6239147     t=   177709.1
Qu      45637 E=     -397.9985327553 steps=  635 RMS= 0.94078E-03 Markov E=    -405.6239147     t=   177711.3
Qu      45638 E=     -405.6239100949 steps=  333 RMS= 0.91165E-03 Markov E=    -405.6239147     t=   177712.1
Qu      45639 E=     -405.6239301602 steps=  500 RMS= 0.98308E-03 Markov E=    -405.6239101     t=   177713.7
Qu      45640 E=     2105.3237008081 steps=  482 RMS= 0.87090E-03 Markov E=    -405.6239302     t=   177715.2
WARNING - Quench   45641  did not converge
Qu      45641 E=  1014867.7133427090 steps=10000 RMS= 0.37070     Markov E=    -405.6239302     t=   177761.0
Qu      45642 E=     2972.1205621024 steps=  521 RMS= 0.84311E-03 Markov E=    -405.6239302     t=   177762.6
Qu      45643 E=     -404.7933576798 steps=  625 RMS= 0.85050E-03 Markov E=    -405.6239302     t=   177764.7
Qu      45644 E=     -398.2344699383 steps=  375 RMS= 0.96648E-03 Markov E=    -404.7933577     t=   177765.8
Qu      45645 E=     -404.7932951132 steps=  359 RMS= 0.93293E-03 Markov E=    -404.7933577     t=   177766.7
Qu      45646 E=     -398.2344473696 steps=  432 RMS= 0.90244E-03 Markov E=    -404.7932951     t=   177767.9
Qu      45647 E=     -404.7933394818 steps=  572 RMS= 0.98585E-03 Markov E=    -404.7932951     t=   177769.8
Qu      45648 E=     -398.2344211012 steps=  393 RMS= 0.95325E-03 Markov E=    -404.7933395     t=   177770.9
Qu      45649 E=     -390.0793616117 steps=  472 RMS= 0.95354E-03 Markov E=    -404.7933395     t=   177772.3
Qu      45650 E=     -396.7187133436 steps=  427 RMS= 0.98132E-03 Markov E=    -404.7933395     t=   177773.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      45651 E=     -391.9844652720 steps=  579 RMS= 0.94947E-03 Markov E=    -404.7933395     t=   177775.4
WARNING - Quench   45652  did not converge
Qu      45652 E=   912840.1624450951 steps=10000 RMS=  5.4121     Markov E=    -404.7933395     t=   177820.2
Qu      45653 E=     -404.7933470012 steps=  459 RMS= 0.82044E-03 Markov E=    -404.7933395     t=   177821.5
Qu      45654 E=     -397.7956164091 steps=  655 RMS= 0.96100E-03 Markov E=    -404.7933470     t=   177823.7
Qu      45655 E=     -404.7933310700 steps=  403 RMS= 0.99905E-03 Markov E=    -404.7933470     t=   177824.9
Qu      45656 E=     -389.5519470824 steps=  804 RMS= 0.99095E-03 Markov E=    -404.7933311     t=   177827.8
Qu      45657 E=     -404.7933585197 steps=  484 RMS= 0.91260E-03 Markov E=    -404.7933311     t=   177829.2
Qu      45658 E=     -389.2379835862 steps=  770 RMS= 0.68159E-03 Markov E=    -404.7933585     t=   177831.9
Qu      45659 E=     -404.7933255694 steps=  313 RMS= 0.79110E-03 Markov E=    -404.7933585     t=   177832.7
Qu      45660 E=     -404.7933165848 steps=  347 RMS= 0.93708E-03 Markov E=    -404.7933256     t=   177833.6
Qu      45661 E=     -404.7933380797 steps=  470 RMS= 0.97976E-03 Markov E=    -404.7933166     t=   177835.0
Qu      45662 E=     -404.7933394806 steps=  555 RMS= 0.77437E-03 Markov E=    -404.7933381     t=   177836.8
Qu      45663 E=     2109.7817042484 steps=  767 RMS= 0.87827E-03 Markov E=    -404.7933395     t=   177839.5
Qu      45664 E=     -402.7337829128 steps=  403 RMS= 0.97349E-03 Markov E=    -404.7933395     t=   177840.6
Qu      45665 E=     -396.7187122254 steps=  340 RMS= 0.90660E-03 Markov E=    -404.7933395     t=   177841.5
Qu      45666 E=     -404.7932994876 steps=  606 RMS= 0.99068E-03 Markov E=    -404.7933395     t=   177843.5
Qu      45667 E=     -404.7933227244 steps=  363 RMS= 0.90866E-03 Markov E=    -404.7932995     t=   177844.5
Qu      45668 E=     -395.4324091259 steps=  666 RMS= 0.95795E-03 Markov E=    -404.7933227     t=   177846.7
Qu      45669 E=     -396.7187281201 steps=  408 RMS= 0.86300E-03 Markov E=    -404.7933227     t=   177847.9
Qu      45670 E=     -404.7933206134 steps=  406 RMS= 0.98875E-03 Markov E=    -404.7933227     t=   177849.0
Qu      45671 E=     -398.2344027507 steps=  627 RMS= 0.98509E-03 Markov E=    -404.7933206     t=   177851.1
Qu      45672 E=     -388.0534178465 steps=  765 RMS= 0.89832E-03 Markov E=    -404.7933206     t=   177853.8
Qu      45673 E=     -403.7773002527 steps=  369 RMS= 0.99489E-03 Markov E=    -404.7933206     t=   177854.7
Qu      45674 E=     -404.7933500487 steps=  339 RMS= 0.93145E-03 Markov E=    -404.7933206     t=   177855.6
Qu      45675 E=     -395.8100123202 steps=  458 RMS= 0.93798E-03 Markov E=    -404.7933500     t=   177857.0
Qu      45676 E=     -396.3916060675 steps=  409 RMS= 0.91236E-03 Markov E=    -404.7933500     t=   177858.1
Qu      45677 E=     -397.5725334461 steps=  646 RMS= 0.84442E-03 Markov E=    -404.7933500     t=   177860.3
Qu      45678 E=     -389.2382310459 steps=  733 RMS= 0.92712E-03 Markov E=    -404.7933500     t=   177862.8
Qu      45679 E=     -404.7932918443 steps=  360 RMS= 0.97944E-03 Markov E=    -404.7933500     t=   177863.7
Qu      45680 E=     -404.7930837046 steps=  839 RMS= 0.71391E-03 Markov E=    -404.7932918     t=   177866.8
Qu      45681 E=     -404.7933324482 steps=  321 RMS= 0.83954E-03 Markov E=    -404.7930837     t=   177867.6
Qu      45682 E=     -394.8473120235 steps=  782 RMS= 0.81674E-03 Markov E=    -404.7933324     t=   177870.4
Qu      45683 E=     -405.8066776336 steps=  816 RMS= 0.97169E-03 Markov E=    -404.7933324     t=   177873.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45684  did not converge
Qu      45684 E=   407366.5100151660 steps= 4207 RMS= 0.33232E-02 Markov E=    -405.8066776     t=   177892.3
Qu      45685 E=     -392.6525274176 steps=  677 RMS= 0.94202E-03 Markov E=    -405.8066776     t=   177894.7
Qu      45686 E=     -389.2380258275 steps=  706 RMS= 0.98433E-03 Markov E=    -405.8066776     t=   177897.1
Qu      45687 E=     -387.5370379567 steps=  629 RMS= 0.88341E-03 Markov E=    -405.8066776     t=   177899.1
Qu      45688 E=     -404.7933374077 steps=  336 RMS= 0.77912E-03 Markov E=    -405.8066776     t=   177900.0
Qu      45689 E=     -398.2347772137 steps=  653 RMS= 0.97889E-03 Markov E=    -404.7933374     t=   177902.2
Qu      45690 E=     -404.7933560395 steps=  455 RMS= 0.85402E-03 Markov E=    -404.7933374     t=   177903.6
Qu      45691 E=     -401.7311293184 steps=  559 RMS= 0.86870E-03 Markov E=    -404.7933560     t=   177905.4
Qu      45692 E=     -404.7933277065 steps=  392 RMS= 0.94324E-03 Markov E=    -404.7933560     t=   177906.5
Qu      45693 E=     -404.7933537505 steps=  740 RMS= 0.88103E-03 Markov E=    -404.7933277     t=   177909.1
Qu      45694 E=     -404.7933527074 steps=  423 RMS= 0.79610E-03 Markov E=    -404.7933538     t=   177910.3
Qu      45695 E=     -404.7933421407 steps=  301 RMS= 0.81957E-03 Markov E=    -404.7933527     t=   177911.0
Qu      45696 E=     -394.4860676919 steps=  646 RMS= 0.93497E-03 Markov E=    -404.7933421     t=   177913.2
Qu      45697 E=     -404.7933040081 steps=  291 RMS= 0.96106E-03 Markov E=    -404.7933421     t=   177913.9
Qu      45698 E=     3313.1285141117 steps=  749 RMS= 0.44272E-03 Markov E=    -404.7933040     t=   177916.6
Qu      45699 E=     -388.9769297407 steps=  683 RMS= 0.97726E-03 Markov E=    -404.7933040     t=   177918.9
Qu      45700 E=     -391.8370942012 steps=  593 RMS= 0.77312E-03 Markov E=    -404.7933040     t=   177920.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      45701 E=     -404.7933303213 steps=  407 RMS= 0.93164E-03 Markov E=    -404.7933040     t=   177922.0
Qu      45702 E=     -404.7933453267 steps=  611 RMS= 0.77340E-03 Markov E=    -404.7933303     t=   177924.1
Qu      45703 E=     -405.7127503714 steps=  855 RMS= 0.82349E-03 Markov E=    -404.7933453     t=   177927.1
Qu      45704 E=     -374.0938824974 steps=  782 RMS= 0.90837E-03 Markov E=    -405.7127504     t=   177929.9
Qu      45705 E=     -389.3565503835 steps= 1037 RMS= 0.96190E-03 Markov E=    -405.7127504     t=   177933.8
Qu      45706 E=     -395.9719752712 steps=  516 RMS= 0.98430E-03 Markov E=    -405.7127504     t=   177935.4
Qu      45707 E=     -398.5242598658 steps=  887 RMS= 0.88623E-03 Markov E=    -405.7127504     t=   177938.6
Qu      45708 E=     -398.2344104084 steps=  395 RMS= 0.97525E-03 Markov E=    -405.7127504     t=   177939.7
Qu      45709 E=     -404.7933540919 steps=  551 RMS= 0.83759E-03 Markov E=    -405.7127504     t=   177941.4
Qu      45710 E=     -404.1542232244 steps=  473 RMS= 0.91147E-03 Markov E=    -404.7933541     t=   177942.8
Qu      45711 E=     -396.3110784934 steps=  400 RMS= 0.81416E-03 Markov E=    -404.1542232     t=   177943.9
Qu      45712 E=     -399.5826726198 steps=  409 RMS= 0.71661E-03 Markov E=    -404.1542232     t=   177945.1
Qu      45713 E=     -399.6304712928 steps=  778 RMS= 0.64630E-03 Markov E=    -404.1542232     t=   177947.8
Qu      45714 E=     -392.7593023389 steps=  689 RMS= 0.99221E-03 Markov E=    -404.1542232     t=   177950.2
Qu      45715 E=     -381.6329054218 steps=  780 RMS= 0.93501E-03 Markov E=    -404.1542232     t=   177953.0
Qu      45716 E=     -400.8714998795 steps=  716 RMS= 0.93105E-03 Markov E=    -404.1542232     t=   177955.5
Qu      45717 E=     -404.1542273874 steps=  452 RMS= 0.77015E-03 Markov E=    -404.1542232     t=   177956.9
Qu      45718 E=     -389.3738634672 steps=  580 RMS= 0.76905E-03 Markov E=    -404.1542274     t=   177958.7
Qu      45719 E=     -393.0928680293 steps=  945 RMS= 0.62812E-03 Markov E=    -404.1542274     t=   177962.2
Qu      45720 E=     -404.1542201119 steps=  453 RMS= 0.86152E-03 Markov E=    -404.1542274     t=   177963.5
Qu      45721 E=     -388.6841796065 steps=  866 RMS= 0.69608E-03 Markov E=    -404.1542201     t=   177966.6
Qu      45722 E=     -384.7457182112 steps=  811 RMS= 0.91017E-03 Markov E=    -404.1542201     t=   177969.5
Qu      45723 E=     -395.7096331814 steps=  479 RMS= 0.76909E-03 Markov E=    -404.1542201     t=   177970.9
Qu      45724 E=     -400.6039245246 steps=  515 RMS= 0.84897E-03 Markov E=    -404.1542201     t=   177972.5
Qu      45725 E=     -404.1541859274 steps=  683 RMS= 0.90143E-03 Markov E=    -404.1542201     t=   177974.9
Qu      45726 E=     -404.1542241802 steps=  466 RMS= 0.91042E-03 Markov E=    -404.1541859     t=   177976.3
Qu      45727 E=     -397.7857364977 steps=  701 RMS= 0.70160E-03 Markov E=    -404.1542242     t=   177978.7
Qu      45728 E=     -399.5826593307 steps=  473 RMS= 0.96300E-03 Markov E=    -404.1542242     t=   177980.1
Qu      45729 E=     -400.3735668481 steps=  558 RMS= 0.98473E-03 Markov E=    -404.1542242     t=   177981.9
Qu      45730 E=     -402.9633828867 steps=  398 RMS= 0.96508E-03 Markov E=    -404.1542242     t=   177983.0
Qu      45731 E=     -390.7477183532 steps= 1247 RMS= 0.86001E-03 Markov E=    -402.9633829     t=   177987.7
Qu      45732 E=     -402.9633794789 steps=  381 RMS= 0.86580E-03 Markov E=    -402.9633829     t=   177988.7
Qu      45733 E=     -389.6017756915 steps=  602 RMS= 0.68601E-03 Markov E=    -402.9633795     t=   177990.7
Qu      45734 E=     -394.9396568239 steps=  491 RMS= 0.95765E-03 Markov E=    -402.9633795     t=   177992.1
Qu      45735 E=     -388.1262359354 steps=  677 RMS= 0.88819E-03 Markov E=    -402.9633795     t=   177994.4
Qu      45736 E=     -371.5109484477 steps= 1052 RMS= 0.68293E-03 Markov E=    -402.9633795     t=   177998.2
Qu      45737 E=     -395.7766046131 steps=  774 RMS= 0.68511E-03 Markov E=    -402.9633795     t=   178000.9
Qu      45738 E=     -395.9877648658 steps=  695 RMS= 0.82114E-03 Markov E=    -402.9633795     t=   178003.3
WARNING - Quench   45739  did not converge
Qu      45739 E=  1063723.7683399670 steps=10000 RMS=  3.1871     Markov E=    -402.9633795     t=   178048.3
Qu      45740 E=     -401.6348213183 steps=  489 RMS= 0.78017E-03 Markov E=    -402.9633795     t=   178049.7
Qu      45741 E=     -394.9396252040 steps=  552 RMS= 0.88836E-03 Markov E=    -401.6348213     t=   178051.5
WARNING - Quench   45742  did not converge
Qu      45742 E=  1740582.6468121080 steps=10000 RMS=  1.3648     Markov E=    -401.6348213     t=   178096.8
Qu      45743 E=     -403.0092286287 steps=  310 RMS= 0.96011E-03 Markov E=    -401.6348213     t=   178097.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45744  did not converge
Qu      45744 E=     -393.0862479295 steps=  990 RMS= 0.56111E+12 Markov E=    -403.0092286     t=   178101.2
Qu      45745 E=     -398.3140755591 steps=  396 RMS= 0.96199E-03 Markov E=    -403.0092286     t=   178102.4
Qu      45746 E=     -391.3073401895 steps=  624 RMS= 0.76645E-03 Markov E=    -403.0092286     t=   178104.5
Qu      45747 E=     -404.4797577188 steps=  444 RMS= 0.94918E-03 Markov E=    -403.0092286     t=   178105.8
Qu      45748 E=     -396.8117132852 steps=  553 RMS= 0.93052E-03 Markov E=    -404.4797577     t=   178107.6
Qu      45749 E=     -397.0263808579 steps=  993 RMS= 0.90661E-03 Markov E=    -404.4797577     t=   178111.4
Qu      45750 E=     -387.6918015490 steps=  581 RMS= 0.92648E-03 Markov E=    -404.4797577     t=   178113.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      45751 E=     -399.2857681403 steps=  372 RMS= 0.81252E-03 Markov E=    -404.4797577     t=   178114.2
Qu      45752 E=     -399.4281246367 steps=  397 RMS= 0.98874E-03 Markov E=    -404.4797577     t=   178115.3
Qu      45753 E=     -393.2849782427 steps= 1132 RMS= 0.98110E-03 Markov E=    -404.4797577     t=   178119.7
Qu      45754 E=     -394.9483113932 steps=  861 RMS= 0.84516E-03 Markov E=    -404.4797577     t=   178122.7
Qu      45755 E=     -404.4797188800 steps=  763 RMS= 0.97637E-03 Markov E=    -404.4797577     t=   178125.5
Qu      45756 E=     -399.9213849138 steps=  445 RMS= 0.96787E-03 Markov E=    -404.4797189     t=   178126.7
Qu      45757 E=     -399.4281226146 steps=  404 RMS= 0.78715E-03 Markov E=    -404.4797189     t=   178127.9
Qu      45758 E=     -394.7265805438 steps=  595 RMS= 0.56570E-03 Markov E=    -404.4797189     t=   178129.8
Qu      45759 E=     -388.3641549407 steps=  537 RMS= 0.87965E-03 Markov E=    -404.4797189     t=   178131.5
Qu      45760 E=     -399.4280912818 steps=  689 RMS= 0.80039E-03 Markov E=    -404.4797189     t=   178133.8
Qu      45761 E=     -403.0840463824 steps=  503 RMS= 0.91410E-03 Markov E=    -404.4797189     t=   178135.4
Qu      45762 E=     -398.8066154246 steps=  477 RMS= 0.93917E-03 Markov E=    -403.0840464     t=   178136.8
Qu      45763 E=     -388.7953943812 steps=  631 RMS= 0.83472E-03 Markov E=    -403.0840464     t=   178138.9
WARNING - Quench   45764  did not converge
Qu      45764 E=  1740582.6538509060 steps=10000 RMS=  4.7664     Markov E=    -403.0840464     t=   178184.6
Qu      45765 E=     -403.0839998210 steps=  366 RMS= 0.82772E-03 Markov E=    -403.0840464     t=   178185.6
Qu      45766 E=     -380.3616403589 steps=  885 RMS= 0.73997E-03 Markov E=    -403.0839998     t=   178188.9
Qu      45767 E=     -394.8581106338 steps=  441 RMS= 0.82135E-03 Markov E=    -403.0839998     t=   178190.1
Qu      45768 E=     -404.4797680119 steps=  418 RMS= 0.83399E-03 Markov E=    -403.0839998     t=   178191.3
Qu      45769 E=     -405.0041540862 steps=  488 RMS= 0.94751E-03 Markov E=    -404.4797680     t=   178192.8
Qu      45770 E=     -400.1126302798 steps=  549 RMS= 0.80197E-03 Markov E=    -405.0041541     t=   178194.5
Qu      45771 E=     -395.8244304516 steps=  580 RMS= 0.94248E-03 Markov E=    -405.0041541     t=   178196.4
Qu      45772 E=     -394.8799179465 steps=  538 RMS= 0.91053E-03 Markov E=    -405.0041541     t=   178198.1
Qu      45773 E=     -399.9214222006 steps=  475 RMS= 0.88814E-03 Markov E=    -405.0041541     t=   178199.5
Qu      45774 E=     -400.0635362223 steps=  432 RMS= 0.95357E-03 Markov E=    -405.0041541     t=   178200.8
Qu      45775 E=     -395.4642075814 steps=  356 RMS= 0.92140E-03 Markov E=    -405.0041541     t=   178201.7
Qu      45776 E=     -403.5129146051 steps=  419 RMS= 0.96117E-03 Markov E=    -405.0041541     t=   178202.9
WARNING - Quench   45777  did not converge
Qu      45777 E=  1644850.0577154190 steps=10000 RMS=  1.6298     Markov E=    -403.5129146     t=   178248.8
Qu      45778 E=     -395.1589373077 steps=  467 RMS= 0.92394E-03 Markov E=    -403.5129146     t=   178250.2
Qu      45779 E=     -397.3697936109 steps=  844 RMS= 0.90248E-03 Markov E=    -403.5129146     t=   178253.3
Qu      45780 E=     -398.9306376376 steps=  521 RMS= 0.87023E-03 Markov E=    -403.5129146     t=   178254.9
Qu      45781 E=     -398.9296364819 steps=  406 RMS= 0.98185E-03 Markov E=    -403.5129146     t=   178256.0
Qu      45782 E=     -396.8247657487 steps=  637 RMS= 0.95740E-03 Markov E=    -403.5129146     t=   178258.1
Qu      45783 E=     -394.8809959005 steps=  735 RMS= 0.80354E-03 Markov E=    -403.5129146     t=   178260.7
Qu      45784 E=     -393.0875297674 steps=  923 RMS= 0.77083E-03 Markov E=    -403.5129146     t=   178264.1
Qu      45785 E=     -402.1176453462 steps=  517 RMS= 0.94506E-03 Markov E=    -403.5129146     t=   178265.7
Qu      45786 E=     -393.0941922775 steps=  659 RMS= 0.92670E-03 Markov E=    -402.1176453     t=   178267.9
Qu      45787 E=     -397.7800027648 steps=  433 RMS= 0.88542E-03 Markov E=    -402.1176453     t=   178269.1
Qu      45788 E=     -398.5661160646 steps=  729 RMS= 0.76584E-03 Markov E=    -402.1176453     t=   178271.7
Qu      45789 E=     -399.1427085132 steps=  746 RMS= 0.96521E-03 Markov E=    -398.5661161     t=   178274.3
Qu      45790 E=     -398.8111604834 steps=  490 RMS= 0.88863E-03 Markov E=    -399.1427085     t=   178275.8
Qu      45791 E=     -398.8111363665 steps=  376 RMS= 0.75465E-03 Markov E=    -398.8111605     t=   178276.8
Qu      45792 E=     -399.2651536969 steps=  646 RMS= 0.96973E-03 Markov E=    -398.8111364     t=   178279.0
Qu      45793 E=     -381.4615631246 steps=  625 RMS= 0.86862E-03 Markov E=    -399.2651537     t=   178281.0
Qu      45794 E=     -399.2651863363 steps=  387 RMS= 0.90245E-03 Markov E=    -399.2651537     t=   178282.1
Qu      45795 E=     -381.9516017159 steps=  823 RMS= 0.97218E-03 Markov E=    -399.2651863     t=   178285.1
Qu      45796 E=     -386.5781163500 steps=  831 RMS= 0.85814E-03 Markov E=    -399.2651863     t=   178288.1
Qu      45797 E=     -399.2651986581 steps=  487 RMS= 0.95312E-03 Markov E=    -399.2651863     t=   178289.5
Qu      45798 E=     -393.5713830412 steps=  760 RMS= 0.77775E-03 Markov E=    -399.2651987     t=   178292.1
Qu      45799 E=     -399.4444356028 steps=  359 RMS= 0.98052E-03 Markov E=    -399.2651987     t=   178293.1
Qu      45800 E=     -399.2665439977 steps=  614 RMS= 0.89894E-03 Markov E=    -399.4444356     t=   178295.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      45801 E=     -399.4444280627 steps=  411 RMS= 0.78314E-03 Markov E=    -399.2665440     t=   178296.2
Qu      45802 E=     -399.2932818796 steps=  714 RMS= 0.97101E-03 Markov E=    -399.4444281     t=   178298.7
Qu      45803 E=     -388.3105798471 steps=  690 RMS= 0.94771E-03 Markov E=    -399.2932819     t=   178301.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45804  did not converge
Qu      45804 E=   414441.4448886547 steps= 8570 RMS= 0.63309E-02 Markov E=    -399.2932819     t=   178339.1
Qu      45805 E=     -398.1389035338 steps=  992 RMS= 0.96191E-03 Markov E=    -399.2932819     t=   178342.8
Qu      45806 E=     -399.4500812306 steps=  668 RMS= 0.81855E-03 Markov E=    -399.2932819     t=   178345.1
Qu      45807 E=     -399.4445720716 steps=  629 RMS= 0.86409E-03 Markov E=    -399.4500812     t=   178347.2
Qu      45808 E=     -395.2927515536 steps=  724 RMS= 0.79803E-03 Markov E=    -399.4445721     t=   178349.7
Qu      45809 E=     -399.2651530486 steps=  453 RMS= 0.81415E-03 Markov E=    -399.4445721     t=   178351.0
Qu      45810 E=     -375.6723258872 steps=  784 RMS= 0.92593E-03 Markov E=    -399.4445721     t=   178353.8
Qu      45811 E=     -396.2069848414 steps=  732 RMS= 0.72221E-03 Markov E=    -399.4445721     t=   178356.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45812  did not converge
Qu      45812 E=  4181104.1631754990 steps= 7083 RMS=  1.4601     Markov E=    -396.2069848     t=   178388.9
Qu      45813 E=     -397.3160420405 steps=  632 RMS= 0.99818E-03 Markov E=    -396.2069848     t=   178391.0
Qu      45814 E=     -395.5087292733 steps=  800 RMS= 0.99964E-03 Markov E=    -397.3160420     t=   178393.9
Qu      45815 E=     -391.3383905555 steps=  572 RMS= 0.95688E-03 Markov E=    -395.5087293     t=   178395.7
Qu      45816 E=     -392.2306616491 steps=  656 RMS= 0.59878E-03 Markov E=    -395.5087293     t=   178398.0
Qu      45817 E=     -395.5086911894 steps=  424 RMS= 0.97843E-03 Markov E=    -395.5087293     t=   178399.2
Qu      45818 E=     -392.2306214168 steps=  368 RMS= 0.72517E-03 Markov E=    -395.5086912     t=   178400.1
Qu      45819 E=     -398.5571302413 steps=  492 RMS= 0.90632E-03 Markov E=    -392.2306214     t=   178401.7
WARNING - Quench   45820  did not converge
Qu      45820 E=  1721387.8680217570 steps=10000 RMS=  4.1146     Markov E=    -398.5571302     t=   178447.6
Qu      45821 E=     -395.3578520979 steps=  588 RMS= 0.81531E-03 Markov E=    -398.5571302     t=   178449.5
Qu      45822 E=     -401.4597853834 steps=  549 RMS= 0.94175E-03 Markov E=    -395.3578521     t=   178451.2
Qu      45823 E=     -398.5222826264 steps=  932 RMS= 0.89509E-03 Markov E=    -401.4597854     t=   178454.6
Qu      45824 E=     -383.7942234355 steps=  481 RMS= 0.98943E-03 Markov E=    -401.4597854     t=   178456.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45825  did not converge
Qu      45825 E=   431200.6346708161 steps= 7156 RMS= 0.17249E-02 Markov E=    -401.4597854     t=   178489.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45826  did not converge
Qu      45826 E=     -396.7182107273 steps=  993 RMS=  4.2859     Markov E=    -401.4597854     t=   178492.7
Qu      45827 E=     -398.7476380657 steps=  962 RMS= 0.93514E-03 Markov E=    -401.4597854     t=   178496.2
Qu      45828 E=     2105.6719071255 steps=  889 RMS= 0.81198E-03 Markov E=    -401.4597854     t=   178499.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45829  did not converge
Qu      45829 E=   418581.8177015894 steps= 5727 RMS= 0.20952E-02 Markov E=    -401.4597854     t=   178525.4
Qu      45830 E=     -398.5571364475 steps=  406 RMS= 0.95274E-03 Markov E=    -401.4597854     t=   178526.5
Qu      45831 E=     -397.1307580667 steps=  510 RMS= 0.75227E-03 Markov E=    -401.4597854     t=   178528.1
Qu      45832 E=     -398.5571568964 steps=  753 RMS= 0.60169E-03 Markov E=    -401.4597854     t=   178530.8
Qu      45833 E=     -398.5570963273 steps=  634 RMS= 0.99860E-03 Markov E=    -398.5571569     t=   178532.9
Qu      45834 E=     -401.4597881125 steps=  463 RMS= 0.98158E-03 Markov E=    -398.5570963     t=   178534.3
Qu      45835 E=     -397.3880723109 steps=  433 RMS= 0.86139E-03 Markov E=    -401.4597881     t=   178535.5
Qu      45836 E=     -381.2981230811 steps=  615 RMS= 0.88523E-03 Markov E=    -401.4597881     t=   178537.5
Qu      45837 E=     -401.4597776063 steps=  432 RMS= 0.98989E-03 Markov E=    -401.4597881     t=   178538.8
Qu      45838 E=     -397.1307550206 steps=  385 RMS= 0.99796E-03 Markov E=    -401.4597776     t=   178539.9
Qu      45839 E=     -397.2100161430 steps=  415 RMS= 0.96481E-03 Markov E=    -401.4597776     t=   178541.0
Qu      45840 E=     -402.1176402289 steps=  430 RMS= 0.93583E-03 Markov E=    -401.4597776     t=   178542.2
Qu      45841 E=     -398.5570390846 steps=  780 RMS= 0.71044E-03 Markov E=    -402.1176402     t=   178545.0
Qu      45842 E=     -398.5571459041 steps=  473 RMS= 0.87056E-03 Markov E=    -398.5570391     t=   178546.5
Qu      45843 E=     -399.7020922407 steps=  550 RMS= 0.95423E-03 Markov E=    -398.5571459     t=   178548.2
Qu      45844 E=     -399.7240445883 steps=  728 RMS= 0.94478E-03 Markov E=    -399.7020922     t=   178550.7
Qu      45845 E=     -399.7238225480 steps=  669 RMS= 0.96162E-03 Markov E=    -399.7240446     t=   178553.0
Qu      45846 E=     -399.8090552551 steps=  718 RMS= 0.97840E-03 Markov E=    -399.7238225     t=   178555.4
Qu      45847 E=     -399.1563701804 steps=  882 RMS= 0.91796E-03 Markov E=    -399.8090553     t=   178558.6
Qu      45848 E=     -399.7021189205 steps=  415 RMS= 0.77745E-03 Markov E=    -399.8090553     t=   178559.8
Qu      45849 E=     -399.7021182004 steps=  530 RMS= 0.89996E-03 Markov E=    -399.7021189     t=   178561.4
Qu      45850 E=     -399.7021011819 steps=  399 RMS= 0.95989E-03 Markov E=    -399.7021182     t=   178562.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      45851 E=     -399.7020742936 steps=  341 RMS= 0.96782E-03 Markov E=    -399.7021012     t=   178563.4
Qu      45852 E=     -398.4256839974 steps= 1277 RMS= 0.97329E-03 Markov E=    -399.7020743     t=   178568.3
Qu      45853 E=     -403.8535638355 steps=  631 RMS= 0.89976E-03 Markov E=    -398.4256840     t=   178570.5
Qu      45854 E=     -397.2650693889 steps=  448 RMS= 0.67249E-03 Markov E=    -403.8535638     t=   178571.8
Qu      45855 E=     -396.3382555090 steps=  836 RMS= 0.78885E-03 Markov E=    -403.8535638     t=   178574.8
Qu      45856 E=     -397.6065772326 steps=  441 RMS= 0.90109E-03 Markov E=    -403.8535638     t=   178576.0
Qu      45857 E=     2088.4144960957 steps=  655 RMS= 0.91770E-03 Markov E=    -403.8535638     t=   178578.3
Qu      45858 E=     -403.8535602373 steps=  426 RMS= 0.83943E-03 Markov E=    -403.8535638     t=   178579.5
Qu      45859 E=     -403.8535278818 steps=  418 RMS= 0.97976E-03 Markov E=    -403.8535602     t=   178580.7
Qu      45860 E=     -395.7901226526 steps=  805 RMS= 0.84844E-03 Markov E=    -403.8535279     t=   178583.6
Qu      45861 E=     -396.8657241975 steps=  772 RMS= 0.70933E-03 Markov E=    -403.8535279     t=   178586.3
Qu      45862 E=     -387.3871127885 steps=  864 RMS= 0.76493E-03 Markov E=    -403.8535279     t=   178589.4
Qu      45863 E=     -397.2650107718 steps=  806 RMS= 0.80239E-03 Markov E=    -403.8535279     t=   178592.3
Qu      45864 E=     -397.0523894266 steps=  807 RMS= 0.97462E-03 Markov E=    -403.8535279     t=   178595.2
Qu      45865 E=     -397.7393597378 steps=  705 RMS= 0.81784E-03 Markov E=    -403.8535279     t=   178597.7
Qu      45866 E=     -385.5991551347 steps= 1040 RMS= 0.88723E-03 Markov E=    -403.8535279     t=   178601.6
Qu      45867 E=     -396.3382699947 steps=  777 RMS= 0.98531E-03 Markov E=    -403.8535279     t=   178604.4
Qu      45868 E=     -403.8535432153 steps=  433 RMS= 0.99433E-03 Markov E=    -403.8535279     t=   178605.6
Qu      45869 E=     -386.7648413259 steps=  675 RMS= 0.88538E-03 Markov E=    -403.8535432     t=   178607.9
Qu      45870 E=     -394.9027831152 steps=  688 RMS= 0.92406E-03 Markov E=    -403.8535432     t=   178610.2
Qu      45871 E=     -403.8524849849 steps=  703 RMS= 0.94095E-03 Markov E=    -403.8535432     t=   178612.7
Qu      45872 E=     -395.9851525024 steps=  457 RMS= 0.98871E-03 Markov E=    -403.8524850     t=   178614.0
Qu      45873 E=     -403.8535697772 steps=  484 RMS= 0.70872E-03 Markov E=    -403.8524850     t=   178615.5
Qu      45874 E=     -403.8535312291 steps=  458 RMS= 0.99239E-03 Markov E=    -403.8535698     t=   178616.8
Qu      45875 E=     -397.6065644609 steps=  506 RMS= 0.93917E-03 Markov E=    -403.8535312     t=   178618.4
Qu      45876 E=     -397.6065697771 steps=  643 RMS= 0.98844E-03 Markov E=    -403.8535312     t=   178620.6
Qu      45877 E=     -386.8638515284 steps=  681 RMS= 0.88242E-03 Markov E=    -403.8535312     t=   178622.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45878  did not converge
Qu      45878 E=   919927.7109478647 steps= 8934 RMS= 0.22061E-01 Markov E=    -403.8535312     t=   178663.0
Qu      45879 E=     -395.9851522817 steps=  503 RMS= 0.96678E-03 Markov E=    -403.8535312     t=   178664.5
Qu      45880 E=     -403.8535611587 steps=  365 RMS= 0.80729E-03 Markov E=    -403.8535312     t=   178665.5
Qu      45881 E=     -403.8535321146 steps=  472 RMS= 0.91867E-03 Markov E=    -403.8535612     t=   178666.9
Qu      45882 E=     -397.6065602757 steps=  607 RMS= 0.86761E-03 Markov E=    -403.8535321     t=   178668.9
Qu      45883 E=     -404.1445946807 steps=  738 RMS= 0.80771E-03 Markov E=    -403.8535321     t=   178671.4
Qu      45884 E=     -397.5614110176 steps=  427 RMS= 0.86720E-03 Markov E=    -404.1445947     t=   178672.6
Qu      45885 E=     -404.1445814397 steps=  799 RMS= 0.93390E-03 Markov E=    -404.1445947     t=   178675.5
Qu      45886 E=     -381.0311316813 steps=  571 RMS= 0.62162E-03 Markov E=    -404.1445814     t=   178677.3
Qu      45887 E=     -386.0655657515 steps=  901 RMS= 0.88339E-03 Markov E=    -404.1445814     t=   178680.6
Qu      45888 E=     -397.4939587915 steps=  860 RMS= 0.73950E-03 Markov E=    -404.1445814     t=   178683.7
Qu      45889 E=     -368.8402773817 steps=  725 RMS= 0.98215E-03 Markov E=    -404.1445814     t=   178686.2
Qu      45890 E=     -388.3516069168 steps=  858 RMS= 0.87458E-03 Markov E=    -404.1445814     t=   178689.3
WARNING - Quench   45891  did not converge
Qu      45891 E=  1623118.1899119140 steps=10000 RMS= 0.49183E-01 Markov E=    -404.1445814     t=   178735.4
Qu      45892 E=     -404.1552037378 steps=  895 RMS= 0.91104E-03 Markov E=    -404.1445814     t=   178738.6
Qu      45893 E=     -397.5616553827 steps=  716 RMS= 0.94072E-03 Markov E=    -404.1552037     t=   178741.1
Qu      45894 E=     -389.7366106519 steps=  808 RMS= 0.82381E-03 Markov E=    -404.1552037     t=   178744.0
Qu      45895 E=     -405.6961226756 steps=  387 RMS= 0.98766E-03 Markov E=    -404.1552037     t=   178745.0
Qu      45896 E=     -397.5598458969 steps=  773 RMS= 0.88620E-03 Markov E=    -405.6961227     t=   178747.8
Qu      45897 E=     -405.6961263683 steps=  386 RMS= 0.78017E-03 Markov E=    -405.6961227     t=   178748.8
Qu      45898 E=     -405.6961362940 steps=  465 RMS= 0.93870E-03 Markov E=    -405.6961264     t=   178750.2
Qu      45899 E=     -400.8418926633 steps=  563 RMS= 0.85610E-03 Markov E=    -405.6961363     t=   178752.0
Qu      45900 E=     -387.0438993915 steps=  672 RMS= 0.61477E-03 Markov E=    -405.6961363     t=   178754.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      45901 E=     -395.7062611939 steps=  715 RMS= 0.98823E-03 Markov E=    -405.6961363     t=   178756.7
Qu      45902 E=     -394.3289620883 steps=  738 RMS= 0.86618E-03 Markov E=    -405.6961363     t=   178759.3
Qu      45903 E=     -388.6219091801 steps=  645 RMS= 0.75801E-03 Markov E=    -405.6961363     t=   178761.5
Qu      45904 E=     -405.6960898194 steps=  337 RMS= 0.96739E-03 Markov E=    -405.6961363     t=   178762.3
Qu      45905 E=     -398.6637331277 steps=  344 RMS= 0.91398E-03 Markov E=    -405.6960898     t=   178763.2
Qu      45906 E=     -387.7644953246 steps=  643 RMS= 0.83809E-03 Markov E=    -405.6960898     t=   178765.4
Qu      45907 E=     -401.1754493012 steps=  482 RMS= 0.97964E-03 Markov E=    -405.6960898     t=   178766.9
Qu      45908 E=     -400.8436132138 steps=  676 RMS= 0.88493E-03 Markov E=    -405.6960898     t=   178769.2
Qu      45909 E=     -398.6637766170 steps=  685 RMS= 0.98250E-03 Markov E=    -405.6960898     t=   178771.5
Qu      45910 E=     -405.6961090498 steps=  323 RMS= 0.85573E-03 Markov E=    -405.6960898     t=   178772.3
Qu      45911 E=     -397.1529639799 steps=  341 RMS= 0.93579E-03 Markov E=    -405.6961090     t=   178773.2
Qu      45912 E=     -396.9895543809 steps=  487 RMS= 0.98709E-03 Markov E=    -405.6961090     t=   178774.6
Qu      45913 E=     -396.8441890632 steps=  494 RMS= 0.98240E-03 Markov E=    -405.6961090     t=   178776.1
Qu      45914 E=     -405.6961133325 steps=  496 RMS= 0.92398E-03 Markov E=    -405.6961090     t=   178777.6
Qu      45915 E=     -385.0809183184 steps=  764 RMS= 0.91442E-03 Markov E=    -405.6961133     t=   178780.2
Qu      45916 E=     -397.1910681507 steps=  741 RMS= 0.82019E-03 Markov E=    -405.6961133     t=   178782.7
Qu      45917 E=     -396.8782466690 steps=  436 RMS= 0.93426E-03 Markov E=    -405.6961133     t=   178784.0
Qu      45918 E=     -392.1232503668 steps=  810 RMS= 0.81311E-03 Markov E=    -405.6961133     t=   178786.8
Qu      45919 E=     -405.6961278429 steps=  377 RMS= 0.92567E-03 Markov E=    -405.6961133     t=   178787.8
Qu      45920 E=     -379.6478194641 steps= 1091 RMS= 0.80454E-03 Markov E=    -405.6961278     t=   178791.8
Qu      45921 E=     3318.4507700132 steps=  649 RMS= 0.88223E-03 Markov E=    -405.6961278     t=   178794.0
Qu      45922 E=     -390.9690857157 steps=  625 RMS= 0.87856E-03 Markov E=    -405.6961278     t=   178796.0
Qu      45923 E=     -393.5094502051 steps=  830 RMS= 0.86884E-03 Markov E=    -405.6961278     t=   178799.0
Qu      45924 E=     -393.6019098733 steps=  656 RMS= 0.84805E-03 Markov E=    -405.6961278     t=   178801.2
Qu      45925 E=     -398.4030086807 steps=  439 RMS= 0.88829E-03 Markov E=    -405.6961278     t=   178802.5
Qu      45926 E=     -398.5885175326 steps=  600 RMS= 0.82857E-03 Markov E=    -405.6961278     t=   178804.4
Qu      45927 E=     -395.8582604644 steps=  809 RMS= 0.97017E-03 Markov E=    -405.6961278     t=   178807.2
Qu      45928 E=     -397.0072269334 steps=  347 RMS= 0.99846E-03 Markov E=    -405.6961278     t=   178808.2
Qu      45929 E=     -396.8783010252 steps=  641 RMS= 0.93335E-03 Markov E=    -405.6961278     t=   178810.3
Qu      45930 E=     -400.8418677357 steps=  580 RMS= 0.95541E-03 Markov E=    -405.6961278     t=   178812.2
Qu      45931 E=     2107.1818487084 steps=  896 RMS= 0.89825E-03 Markov E=    -405.6961278     t=   178815.4
Qu      45932 E=     -405.6961289584 steps=  505 RMS= 0.92238E-03 Markov E=    -405.6961278     t=   178817.0
Qu      45933 E=     -397.1529686733 steps=  384 RMS= 0.88183E-03 Markov E=    -405.6961290     t=   178818.0
Qu      45934 E=     -391.8769736283 steps=  582 RMS= 0.94526E-03 Markov E=    -405.6961290     t=   178819.8
Qu      45935 E=     2092.1362417693 steps=  650 RMS= 0.99007E-03 Markov E=    -405.6961290     t=   178822.0
Qu      45936 E=     -397.1529286044 steps=  331 RMS= 0.99933E-03 Markov E=    -405.6961290     t=   178822.9
Qu      45937 E=     -397.6093480702 steps=  553 RMS= 0.82240E-03 Markov E=    -405.6961290     t=   178824.7
Qu      45938 E=     -400.8419058150 steps=  635 RMS= 0.90529E-03 Markov E=    -405.6961290     t=   178826.8
Qu      45939 E=     -405.6961270462 steps=  368 RMS= 0.68699E-03 Markov E=    -405.6961290     t=   178827.8
Qu      45940 E=     -399.4113114377 steps=  528 RMS= 0.78972E-03 Markov E=    -405.6961270     t=   178829.5
Qu      45941 E=     -398.7644555453 steps=  407 RMS= 0.51778E-03 Markov E=    -405.6961270     t=   178830.6
Qu      45942 E=     -399.4113077611 steps=  523 RMS= 0.88880E-03 Markov E=    -405.6961270     t=   178832.3
Qu      45943 E=     -398.4029998954 steps=  487 RMS= 0.92672E-03 Markov E=    -405.6961270     t=   178833.7
Qu      45944 E=     -388.8568544548 steps=  737 RMS= 0.88978E-03 Markov E=    -405.6961270     t=   178836.1
Qu      45945 E=     -391.8027033589 steps=  489 RMS= 0.96063E-03 Markov E=    -405.6961270     t=   178837.6
Qu      45946 E=     -399.4150320891 steps=  693 RMS= 0.97557E-03 Markov E=    -405.6961270     t=   178839.9
Qu      45947 E=     -405.6961148010 steps=  520 RMS= 0.99702E-03 Markov E=    -405.6961270     t=   178841.5
Qu      45948 E=     -405.6961266011 steps=  431 RMS= 0.82157E-03 Markov E=    -405.6961148     t=   178842.8
WARNING - Quench   45949  did not converge
Qu      45949 E=  1644855.4613051410 steps=10000 RMS=  7.0043     Markov E=    -405.6961266     t=   178888.0
Qu      45950 E=     -400.8430612394 steps=  791 RMS= 0.63897E-03 Markov E=    -405.6961266     t=   178890.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      45951 E=     -377.4054997345 steps=  763 RMS= 0.76081E-03 Markov E=    -405.6961266     t=   178893.4
Qu      45952 E=     -392.4708404928 steps=  846 RMS= 0.60591E-03 Markov E=    -405.6961266     t=   178896.5
Qu      45953 E=     -399.4113288632 steps=  377 RMS= 0.94225E-03 Markov E=    -405.6961266     t=   178897.5
Qu      45954 E=     -405.6969385006 steps=  671 RMS= 0.99398E-03 Markov E=    -405.6961266     t=   178899.7
Qu      45955 E=     -397.1529663387 steps=  375 RMS= 0.90386E-03 Markov E=    -405.6969385     t=   178900.7
Qu      45956 E=   147676.7875010941 steps= 5916 RMS= 0.95048E-03 Markov E=    -405.6969385     t=   178927.4
Qu      45957 E=     -392.6156667650 steps=  783 RMS= 0.99431E-03 Markov E=    -405.6969385     t=   178930.2
Qu      45958 E=     -392.1232523764 steps=  585 RMS= 0.94691E-03 Markov E=    -405.6969385     t=   178932.1
Qu      45959 E=     -405.6961096843 steps=  480 RMS= 0.78067E-03 Markov E=    -405.6969385     t=   178933.5
Qu      45960 E=     -398.7328285059 steps=  917 RMS= 0.93631E-03 Markov E=    -405.6961097     t=   178936.8
Qu      45961 E=     -388.4803678053 steps= 1356 RMS= 0.58910E-03 Markov E=    -405.6961097     t=   178942.2
Qu      45962 E=     -396.8782623445 steps=  353 RMS= 0.94357E-03 Markov E=    -405.6961097     t=   178943.1
Qu      45963 E=     -397.1529565091 steps=  399 RMS= 0.87162E-03 Markov E=    -405.6961097     t=   178944.2
Qu      45964 E=     -395.2638370112 steps=  415 RMS= 0.89835E-03 Markov E=    -405.6961097     t=   178945.4
Qu      45965 E=     -399.4113115261 steps=  399 RMS= 0.76367E-03 Markov E=    -405.6961097     t=   178946.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   45966  did not converge
Qu      45966 E=  1644855.8396187670 steps= 8890 RMS= 0.51114E-01 Markov E=    -405.6961097     t=   178987.2
Qu      45967 E=     -405.6961288405 steps=  459 RMS= 0.95282E-03 Markov E=    -405.6961097     t=   178988.6
Qu      45968 E=     -395.6956916853 steps=  664 RMS= 0.89811E-03 Markov E=    -405.6961288     t=   178990.8
Qu      45969 E=     -399.4113259118 steps=  405 RMS= 0.85365E-03 Markov E=    -405.6961288     t=   178991.9
Qu      45970 E=     -393.4300763703 steps=  750 RMS= 0.97814E-03 Markov E=    -405.6961288     t=   178994.6
Qu      45971 E=     -405.6961170584 steps=  372 RMS= 0.91539E-03 Markov E=    -405.6961288     t=   178995.5
Qu      45972 E=     -397.9814502383 steps= 1141 RMS= 0.94355E-03 Markov E=    -405.6961171     t=   178999.9
Qu      45973 E=     -391.8024631526 steps=  586 RMS= 0.70842E-03 Markov E=    -405.6961171     t=   179001.8
Qu      45974 E=     -393.9573828278 steps=  811 RMS= 0.92809E-03 Markov E=    -405.6961171     t=   179004.7
Qu      45975 E=     -382.6850202449 steps=  918 RMS= 0.85631E-03 Markov E=    -405.6961171     t=   179008.1
Qu      45976 E=     -405.6961183949 steps=  344 RMS= 0.81533E-03 Markov E=    -405.6961171     t=   179009.0
Qu      45977 E=     -405.6961081461 steps=  498 RMS= 0.90680E-03 Markov E=    -405.6961184     t=   179010.6
Qu      45978 E=     -396.8783110502 steps=  456 RMS= 0.92204E-03 Markov E=    -405.6961081     t=   179011.9
Qu      45979 E=     -388.6123173190 steps=  973 RMS= 0.80233E-03 Markov E=    -405.6961081     t=   179015.5
Qu      45980 E=     -394.1466168881 steps=  765 RMS= 0.84796E-03 Markov E=    -405.6961081     t=   179018.2
Qu      45981 E=     -388.6148290285 steps=  791 RMS= 0.84896E-03 Markov E=    -405.6961081     t=   179021.0
Qu      45982 E=     -391.2987369760 steps=  815 RMS= 0.84662E-03 Markov E=    -405.6961081     t=   179023.9
Qu      45983 E=     -395.7816355262 steps=  846 RMS= 0.97321E-03 Markov E=    -405.6961081     t=   179026.8
Qu      45984 E=     -397.0072516066 steps=  329 RMS= 0.88164E-03 Markov E=    -405.6961081     t=   179027.7
Qu      45985 E=     -398.6824081578 steps=  794 RMS= 0.75870E-03 Markov E=    -405.6961081     t=   179030.5
Qu      45986 E=     -405.6961165281 steps=  656 RMS= 0.78505E-03 Markov E=    -405.6961081     t=   179032.7
Qu      45987 E=     -394.3867144055 steps=  840 RMS= 0.97959E-03 Markov E=    -405.6961165     t=   179035.7
Qu      45988 E=     -363.1359153403 steps=  724 RMS= 0.99641E-03 Markov E=    -405.6961165     t=   179038.2
Qu      45989 E=     -387.8707743452 steps=  611 RMS= 0.89105E-03 Markov E=    -405.6961165     t=   179040.2
Qu      45990 E=     -397.0040956879 steps=  508 RMS= 0.81333E-03 Markov E=    -405.6961165     t=   179041.8
Qu      45991 E=     -397.1529838783 steps=  487 RMS= 0.75901E-03 Markov E=    -405.6961165     t=   179043.2
Qu      45992 E=     -400.8417860982 steps=  698 RMS= 0.89889E-03 Markov E=    -405.6961165     t=   179045.7
Qu      45993 E=     -400.8418833556 steps=  701 RMS= 0.87480E-03 Markov E=    -405.6961165     t=   179048.1
Qu      45994 E=     -388.6925174794 steps=  955 RMS= 0.69346E-03 Markov E=    -405.6961165     t=   179051.5
Qu      45995 E=     -397.1529330614 steps=  357 RMS= 0.99811E-03 Markov E=    -405.6961165     t=   179052.4
Qu      45996 E=     -384.1423407215 steps= 1367 RMS= 0.99273E-03 Markov E=    -405.6961165     t=   179057.9
Qu      45997 E=     -388.6926212536 steps=  949 RMS= 0.78592E-03 Markov E=    -405.6961165     t=   179061.4
Qu      45998 E=     -404.6694088682 steps=  396 RMS= 0.77907E-03 Markov E=    -405.6961165     t=   179062.5
Qu      45999 E=     -400.3125068404 steps=  633 RMS= 0.94700E-03 Markov E=    -405.6961165     t=   179064.6
Qu      46000 E=     -386.8722688807 steps=  916 RMS= 0.84389E-03 Markov E=    -405.6961165     t=   179068.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      46001 E=     -405.9002599696 steps=  957 RMS= 0.81142E-03 Markov E=    -405.6961165     t=   179071.7
Qu      46002 E=     -395.7505508756 steps=  893 RMS= 0.86780E-03 Markov E=    -405.9002600     t=   179074.9
Qu      46003 E=     -405.6960934410 steps=  377 RMS= 0.84095E-03 Markov E=    -405.9002600     t=   179075.9
Qu      46004 E=     -399.4112983483 steps=  463 RMS= 0.78074E-03 Markov E=    -405.9002600     t=   179077.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46005  did not converge
Qu      46005 E=     -396.4125105556 steps=  979 RMS=  1.5364     Markov E=    -405.9002600     t=   179080.9
Qu      46006 E=     -398.7749622968 steps=  286 RMS= 0.99257E-03 Markov E=    -405.9002600     t=   179081.6
Qu      46007 E=     -405.6960623253 steps=  283 RMS= 0.90788E-03 Markov E=    -405.9002600     t=   179082.3
Qu      46008 E=     -405.6961024806 steps=  347 RMS= 0.88786E-03 Markov E=    -405.6960623     t=   179083.2
Qu      46009 E=     -399.4112874107 steps=  383 RMS= 0.91473E-03 Markov E=    -405.6961025     t=   179084.2
Qu      46010 E=     -383.0737881467 steps=  999 RMS= 0.97796E-03 Markov E=    -405.6961025     t=   179087.8
Qu      46011 E=     -388.5853212356 steps= 1305 RMS= 0.90282E-03 Markov E=    -405.6961025     t=   179092.8
Qu      46012 E=     -403.9977912150 steps=  712 RMS= 0.94124E-03 Markov E=    -405.6961025     t=   179095.4
Qu      46013 E=     -400.8418636222 steps=  573 RMS= 0.92293E-03 Markov E=    -405.6961025     t=   179097.3
Qu      46014 E=     -387.3518621658 steps=  533 RMS= 0.94511E-03 Markov E=    -405.6961025     t=   179098.9
Qu      46015 E=     -405.6961245257 steps=  505 RMS= 0.99697E-03 Markov E=    -405.6961025     t=   179100.5
Qu      46016 E=     -397.9677161307 steps=  808 RMS= 0.50106E-03 Markov E=    -405.6961245     t=   179103.4
Qu      46017 E=     -400.8437722258 steps=  920 RMS= 0.79283E-03 Markov E=    -405.6961245     t=   179106.8
Qu      46018 E=     -404.6694064253 steps=  413 RMS= 0.80232E-03 Markov E=    -405.6961245     t=   179108.0
Qu      46019 E=     -405.6961104271 steps=  376 RMS= 0.78801E-03 Markov E=    -404.6694064     t=   179109.0
Qu      46020 E=     -394.9847760758 steps=  554 RMS= 0.95678E-03 Markov E=    -405.6961104     t=   179110.8
Qu      46021 E=     -400.8418965444 steps=  639 RMS= 0.95486E-03 Markov E=    -405.6961104     t=   179112.9
Qu      46022 E=     -405.6961148135 steps=  374 RMS= 0.85235E-03 Markov E=    -405.6961104     t=   179113.9
Qu      46023 E=     -392.5933137430 steps=  619 RMS= 0.80676E-03 Markov E=    -405.6961148     t=   179116.0
Qu      46024 E=     -396.8783119235 steps=  518 RMS= 0.95061E-03 Markov E=    -405.6961148     t=   179117.6
Qu      46025 E=     -400.7014120513 steps=  499 RMS= 0.97201E-03 Markov E=    -405.6961148     t=   179119.1
Qu      46026 E=     -405.6961124897 steps=  548 RMS= 0.88107E-03 Markov E=    -405.6961148     t=   179120.8
Qu      46027 E=     -405.6959986245 steps=  328 RMS= 0.94114E-03 Markov E=    -405.6961125     t=   179121.7
Qu      46028 E=     -397.1529442654 steps=  392 RMS= 0.84440E-03 Markov E=    -405.6959986     t=   179122.7
Qu      46029 E=     -395.6957555545 steps=  642 RMS= 0.88606E-03 Markov E=    -405.6959986     t=   179124.8
Qu      46030 E=     -405.6960868407 steps=  437 RMS= 0.91655E-03 Markov E=    -405.6959986     t=   179126.1
Qu      46031 E=     -405.6961158528 steps=  334 RMS= 0.97572E-03 Markov E=    -405.6960868     t=   179127.0
Qu      46032 E=     -405.6961031044 steps=  485 RMS= 0.94893E-03 Markov E=    -405.6961159     t=   179128.4
Qu      46033 E=     -405.6961218734 steps=  483 RMS= 0.91787E-03 Markov E=    -405.6961031     t=   179129.9
Qu      46034 E=     -394.1229956076 steps=  944 RMS= 0.83508E-03 Markov E=    -405.6961219     t=   179133.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46035  did not converge
Qu      46035 E=   418590.8829299131 steps= 7351 RMS= 0.20356E-01 Markov E=    -405.6961219     t=   179166.5
Qu      46036 E=     -405.6961133678 steps=  373 RMS= 0.93219E-03 Markov E=    -405.6961219     t=   179167.5
Qu      46037 E=     -405.6961170421 steps=  361 RMS= 0.95933E-03 Markov E=    -405.6961134     t=   179168.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46038  did not converge
Qu      46038 E=   407369.6352464840 steps= 8959 RMS= 0.45399E-02 Markov E=    -405.6961170     t=   179209.5
Qu      46039 E=     -398.6637429983 steps=  411 RMS= 0.92456E-03 Markov E=    -405.6961170     t=   179210.7
Qu      46040 E=     -405.6960916555 steps=  374 RMS= 0.98863E-03 Markov E=    -405.6961170     t=   179211.7
Qu      46041 E=     -404.6693941806 steps=  553 RMS= 0.91991E-03 Markov E=    -405.6960917     t=   179213.4
Qu      46042 E=     -399.4113158008 steps=  617 RMS= 0.87346E-03 Markov E=    -404.6693942     t=   179215.4
Qu      46043 E=     -396.4219433746 steps=  514 RMS= 0.87296E-03 Markov E=    -404.6693942     t=   179217.0
Qu      46044 E=     -405.6960994566 steps=  365 RMS= 0.99904E-03 Markov E=    -404.6693942     t=   179218.0
Qu      46045 E=     -400.8419165383 steps=  549 RMS= 0.99369E-03 Markov E=    -405.6960995     t=   179219.7
Qu      46046 E=     -399.4113047394 steps=  391 RMS= 0.81659E-03 Markov E=    -405.6960995     t=   179220.8
Qu      46047 E=     -400.8418951835 steps=  592 RMS= 0.88461E-03 Markov E=    -405.6960995     t=   179222.8
Qu      46048 E=     -399.4113333743 steps=  552 RMS= 0.81199E-03 Markov E=    -405.6960995     t=   179224.5
Qu      46049 E=     -404.9308806165 steps=  503 RMS= 0.90502E-03 Markov E=    -405.6960995     t=   179226.1
Qu      46050 E=     -395.6955588455 steps=  773 RMS= 0.98457E-03 Markov E=    -405.6960995     t=   179228.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      46051 E=     -400.8424431993 steps=  789 RMS= 0.96792E-03 Markov E=    -405.6960995     t=   179231.6
Qu      46052 E=     -400.8418606503 steps=  459 RMS= 0.98970E-03 Markov E=    -400.8424432     t=   179232.9
Qu      46053 E=     -386.7449305316 steps=  456 RMS= 0.74592E-03 Markov E=    -400.8418607     t=   179234.2
Qu      46054 E=     -376.8472964148 steps=  719 RMS= 0.97358E-03 Markov E=    -400.8418607     t=   179236.7
Qu      46055 E=     -400.8418893782 steps=  541 RMS= 0.79367E-03 Markov E=    -400.8418607     t=   179238.4
Qu      46056 E=     -400.8419208461 steps=  708 RMS= 0.99818E-03 Markov E=    -400.8418894     t=   179240.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46057  did not converge
Qu      46057 E=   407360.6962834954 steps= 6472 RMS= 0.53361E-02 Markov E=    -400.8419208     t=   179270.7
Qu      46058 E=     -405.8426068201 steps=  877 RMS= 0.93213E-03 Markov E=    -400.8419208     t=   179273.8
Qu      46059 E=     -399.4113100937 steps=  427 RMS= 0.94185E-03 Markov E=    -405.8426068     t=   179275.1
Qu      46060 E=     -404.6693721202 steps=  394 RMS= 0.90872E-03 Markov E=    -405.8426068     t=   179276.2
Qu      46061 E=     -405.6960852582 steps=  332 RMS= 0.92980E-03 Markov E=    -404.6693721     t=   179277.0
Qu      46062 E=     -395.3045263543 steps=  513 RMS= 0.80154E-03 Markov E=    -405.6960853     t=   179278.6
Qu      46063 E=     -405.6960823327 steps=  357 RMS= 0.89669E-03 Markov E=    -405.6960853     t=   179279.5
Qu      46064 E=     -405.6961116386 steps=  352 RMS= 0.86178E-03 Markov E=    -405.6960823     t=   179280.4
Qu      46065 E=     -405.6960726321 steps=  340 RMS= 0.92881E-03 Markov E=    -405.6961116     t=   179281.3
Qu      46066 E=     -399.4113018301 steps=  480 RMS= 0.96111E-03 Markov E=    -405.6960726     t=   179282.8
Qu      46067 E=     -376.3225881342 steps=  835 RMS= 0.66826E-03 Markov E=    -405.6960726     t=   179285.8
Qu      46068 E=     -390.7624361861 steps=  766 RMS= 0.88822E-03 Markov E=    -405.6960726     t=   179288.5
Qu      46069 E=     -405.6960834429 steps=  312 RMS= 0.90130E-03 Markov E=    -405.6960726     t=   179289.3
Qu      46070 E=     -400.8418965581 steps=  716 RMS= 0.45232E-03 Markov E=    -405.6960834     t=   179291.8
Qu      46071 E=     -404.6693696668 steps=  428 RMS= 0.94730E-03 Markov E=    -405.6960834     t=   179293.0
Qu      46072 E=     -405.6961127252 steps=  384 RMS= 0.95302E-03 Markov E=    -405.6960834     t=   179294.0
Qu      46073 E=     -399.4113252499 steps=  606 RMS= 0.46203E-03 Markov E=    -405.6961127     t=   179296.0
Qu      46074 E=     -400.8419266042 steps=  509 RMS= 0.88485E-03 Markov E=    -405.6961127     t=   179297.6
Qu      46075 E=     -394.1371198362 steps=  870 RMS= 0.90662E-03 Markov E=    -405.6961127     t=   179300.8
WARNING - Quench   46076  did not converge
Qu      46076 E=  2748843.1172387300 steps=10000 RMS=  14.829     Markov E=    -405.6961127     t=   179347.7
Qu      46077 E=     -388.8395175177 steps=  709 RMS= 0.79472E-03 Markov E=    -405.6961127     t=   179350.1
Qu      46078 E=     -405.6961200680 steps=  386 RMS= 0.87472E-03 Markov E=    -405.6961127     t=   179351.2
Qu      46079 E=     -386.0264581904 steps=  461 RMS= 0.91510E-03 Markov E=    -405.6961201     t=   179352.5
Qu      46080 E=     -403.6157024066 steps=  450 RMS= 0.95217E-03 Markov E=    -405.6961201     t=   179353.8
Qu      46081 E=     -399.9213812199 steps=  612 RMS= 0.87231E-03 Markov E=    -403.6157024     t=   179355.9
Qu      46082 E=     -385.7597646798 steps=  505 RMS= 0.95273E-03 Markov E=    -403.6157024     t=   179357.4
Qu      46083 E=     -395.3013311268 steps=  408 RMS= 0.96851E-03 Markov E=    -403.6157024     t=   179358.5
Qu      46084 E=     -395.6450216003 steps=  526 RMS= 0.93491E-03 Markov E=    -403.6157024     t=   179360.1
Qu      46085 E=     -387.0773862654 steps=  661 RMS= 0.84000E-03 Markov E=    -403.6157024     t=   179362.4
Qu      46086 E=     -398.5600336095 steps=  648 RMS= 0.87070E-03 Markov E=    -403.6157024     t=   179364.5
Qu      46087 E=     -395.1120875741 steps=  862 RMS= 0.79239E-03 Markov E=    -403.6157024     t=   179367.6
Qu      46088 E=     -400.0635513698 steps=  440 RMS= 0.93374E-03 Markov E=    -403.6157024     t=   179368.9
Qu      46089 E=     -405.0040516188 steps=  452 RMS= 0.83743E-03 Markov E=    -403.6157024     t=   179370.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46090  did not converge
Qu      46090 E=   418581.1381717734 steps= 4330 RMS= 0.35892E-02 Markov E=    -405.0040516     t=   179389.5
Qu      46091 E=     -388.5919834660 steps=  681 RMS= 0.83397E-03 Markov E=    -405.0040516     t=   179391.7
Qu      46092 E=     -405.0040576350 steps=  490 RMS= 0.98721E-03 Markov E=    -405.0040516     t=   179393.2
Qu      46093 E=     -405.0042472313 steps=  623 RMS= 0.99130E-03 Markov E=    -405.0040576     t=   179395.2
Qu      46094 E=     -400.0635251783 steps=  407 RMS= 0.95566E-03 Markov E=    -405.0042472     t=   179396.4
Qu      46095 E=     -403.0788000114 steps=  581 RMS= 0.76495E-03 Markov E=    -405.0042472     t=   179398.2
Qu      46096 E=     -403.0787416920 steps=  402 RMS= 0.81233E-03 Markov E=    -403.0788000     t=   179399.3
Qu      46097 E=     -389.3306924081 steps=  774 RMS= 0.92191E-03 Markov E=    -403.0787417     t=   179402.0
Qu      46098 E=     -395.2967521284 steps=  519 RMS= 0.89609E-03 Markov E=    -403.0787417     t=   179403.6
Qu      46099 E=     -402.4927216113 steps=  400 RMS= 0.91938E-03 Markov E=    -403.0787417     t=   179404.7
Qu      46100 E=     -395.1025331432 steps=  634 RMS= 0.99039E-03 Markov E=    -402.4927216     t=   179406.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      46101 E=     -395.7252382185 steps=  509 RMS= 0.96807E-03 Markov E=    -402.4927216     t=   179408.4
Qu      46102 E=     -402.4926920814 steps=  337 RMS= 0.85478E-03 Markov E=    -402.4927216     t=   179409.4
Qu      46103 E=     -400.1257380787 steps=  620 RMS= 0.59386E-03 Markov E=    -402.4926921     t=   179411.7
Qu      46104 E=     -402.4927290292 steps=  383 RMS= 0.77571E-03 Markov E=    -402.4926921     t=   179412.8
Qu      46105 E=     -392.2513507382 steps=  871 RMS= 0.90143E-03 Markov E=    -402.4927290     t=   179416.5
Qu      46106 E=     -389.0390085704 steps=  755 RMS= 0.93924E-03 Markov E=    -402.4927290     t=   179419.6
Qu      46107 E=     -396.3892522453 steps=  488 RMS= 0.85390E-03 Markov E=    -402.4927290     t=   179421.2
Qu      46108 E=     -391.3701357233 steps=  796 RMS= 0.85832E-03 Markov E=    -402.4927290     t=   179424.5
Qu      46109 E=     -402.4927169171 steps=  380 RMS= 0.78600E-03 Markov E=    -402.4927290     t=   179425.6
Qu      46110 E=     -394.8877494993 steps=  683 RMS= 0.73176E-03 Markov E=    -402.4927169     t=   179428.3
Qu      46111 E=     -391.7501960694 steps=  442 RMS= 0.81853E-03 Markov E=    -402.4927169     t=   179429.7
Qu      46112 E=     -402.1433449481 steps=  443 RMS= 0.80744E-03 Markov E=    -402.4927169     t=   179431.1
Qu      46113 E=     -403.8995175375 steps=  446 RMS= 0.71889E-03 Markov E=    -402.4927169     t=   179432.6
WARNING - Quench   46114  did not converge
Qu      46114 E=   418586.6178816638 steps=10000 RMS= 0.13204     Markov E=    -403.8995175     t=   179486.8
Qu      46115 E=     -395.3636590893 steps=  579 RMS= 0.99634E-03 Markov E=    -403.8995175     t=   179488.9
Qu      46116 E=     -403.8994989065 steps=  381 RMS= 0.70432E-03 Markov E=    -403.8995175     t=   179490.0
Qu      46117 E=     -394.4067187567 steps=  673 RMS= 0.73651E-03 Markov E=    -403.8994989     t=   179492.6
Qu      46118 E=     -402.2530603326 steps=  484 RMS= 0.84544E-03 Markov E=    -403.8994989     t=   179494.2
Qu      46119 E=     -398.3078065217 steps=  572 RMS= 0.75739E-03 Markov E=    -402.2530603     t=   179496.3
Qu      46120 E=     -382.5245360666 steps=  477 RMS= 0.99808E-03 Markov E=    -402.2530603     t=   179497.9
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46121  did not converge
Qu      46121 E=   389043.9275721859 steps= 6812 RMS= 0.53920E-02 Markov E=    -402.2530603     t=   179535.5
Qu      46122 E=     2989.7708731739 steps=  825 RMS= 0.90226E-03 Markov E=    -402.2530603     t=   179538.9
Qu      46123 E=     -389.7574163974 steps=  626 RMS= 0.85069E-03 Markov E=    -402.2530603     t=   179541.3
Qu      46124 E=     -403.2232502945 steps=  973 RMS= 0.69025E-03 Markov E=    -402.2530603     t=   179545.4
Qu      46125 E=     -389.8889855870 steps=  633 RMS= 0.98914E-03 Markov E=    -403.2232503     t=   179547.8
Qu      46126 E=     -389.8822502302 steps=  823 RMS= 0.88804E-03 Markov E=    -403.2232503     t=   179551.0
Qu      46127 E=     -398.3078233677 steps=  572 RMS= 0.92482E-03 Markov E=    -403.2232503     t=   179553.1
Qu      46128 E=     -398.3078080233 steps=  402 RMS= 0.94881E-03 Markov E=    -403.2232503     t=   179554.3
Qu      46129 E=     -396.4931374465 steps=  522 RMS= 0.89641E-03 Markov E=    -403.2232503     t=   179556.1
Qu      46130 E=     -398.3077762416 steps=  425 RMS= 0.92171E-03 Markov E=    -403.2232503     t=   179557.4
Qu      46131 E=     -393.9204516894 steps=  570 RMS= 0.84318E-03 Markov E=    -403.2232503     t=   179559.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46132  did not converge
Qu      46132 E=   373932.0743681018 steps= 5553 RMS= 0.23366E-02 Markov E=    -403.2232503     t=   179589.8
Qu      46133 E=     -402.2530322628 steps=  349 RMS= 0.90455E-03 Markov E=    -403.2232503     t=   179590.8
Qu      46134 E=     -396.4931304779 steps=  548 RMS= 0.89197E-03 Markov E=    -403.2232503     t=   179592.7
Qu      46135 E=     -393.9232480103 steps=  708 RMS= 0.86623E-03 Markov E=    -403.2232503     t=   179595.5
Qu      46136 E=     -402.2768159677 steps=  730 RMS= 0.68699E-03 Markov E=    -403.2232503     t=   179598.4
Qu      46137 E=     -393.5166180553 steps=  574 RMS= 0.97328E-03 Markov E=    -402.2768160     t=   179600.5
Qu      46138 E=     -402.2530438273 steps=  403 RMS= 0.85865E-03 Markov E=    -402.2768160     t=   179601.7
Qu      46139 E=     -402.2530461071 steps=  370 RMS= 0.87596E-03 Markov E=    -402.2530438     t=   179602.8
Qu      46140 E=     -398.3077870151 steps=  359 RMS= 0.96213E-03 Markov E=    -402.2530461     t=   179603.8
Qu      46141 E=     -396.4931228314 steps=  564 RMS= 0.80545E-03 Markov E=    -402.2530461     t=   179605.9
Qu      46142 E=     -390.4351630890 steps=  620 RMS= 0.95076E-03 Markov E=    -402.2530461     t=   179608.2
Qu      46143 E=     -393.5167144863 steps=  720 RMS= 0.98979E-03 Markov E=    -402.2530461     t=   179611.1
Qu      46144 E=     -400.7692042766 steps=  386 RMS= 0.82529E-03 Markov E=    -402.2530461     t=   179612.2
Qu      46145 E=     -396.5434036993 steps=  414 RMS= 0.67239E-03 Markov E=    -402.2530461     t=   179613.5
Qu      46146 E=     -402.2530598264 steps=  648 RMS= 0.76229E-03 Markov E=    -402.2530461     t=   179616.0
Qu      46147 E=     -374.6730151638 steps=  753 RMS= 0.97802E-03 Markov E=    -402.2530598     t=   179619.0
Qu      46148 E=     -402.2530682183 steps=  509 RMS= 0.96007E-03 Markov E=    -402.2530598     t=   179620.8
Qu      46149 E=     -402.2530597764 steps=  393 RMS= 0.97132E-03 Markov E=    -402.2530682     t=   179621.9
Qu      46150 E=     -400.0279139908 steps=  768 RMS= 0.94869E-03 Markov E=    -402.2530598     t=   179625.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      46151 E=     -381.2672369837 steps=  711 RMS= 0.77208E-03 Markov E=    -402.2530598     t=   179627.9
Qu      46152 E=     -396.4931178452 steps=  530 RMS= 0.79528E-03 Markov E=    -402.2530598     t=   179629.7
Qu      46153 E=     2966.0595624682 steps=  697 RMS= 0.98889E-03 Markov E=    -402.2530598     t=   179632.5
Qu      46154 E=     -402.2530516398 steps=  343 RMS= 0.95329E-03 Markov E=    -402.2530598     t=   179633.4
Qu      46155 E=     -402.2530407139 steps=  700 RMS= 0.91181E-03 Markov E=    -402.2530516     t=   179636.2
Qu      46156 E=     -387.0279958033 steps=  561 RMS= 0.94665E-03 Markov E=    -402.2530407     t=   179638.1
Qu      46157 E=     -398.3078014950 steps=  624 RMS= 0.82362E-03 Markov E=    -402.2530407     t=   179640.5
Qu      46158 E=     -394.3869506182 steps=  498 RMS= 0.90677E-03 Markov E=    -402.2530407     t=   179642.2
Qu      46159 E=     -402.2530500057 steps=  398 RMS= 0.98119E-03 Markov E=    -402.2530407     t=   179643.4
Qu      46160 E=     -396.7898990833 steps=  534 RMS= 0.97678E-03 Markov E=    -402.2530500     t=   179645.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46161  did not converge
Qu      46161 E=   147876.7599826406 steps=  141 RMS=  135.29     Markov E=    -402.2530500     t=   179646.3
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      46162 E=     -380.0888434225 steps=  852 RMS= 0.78385E-03 Markov E=    -402.2530500     t=   179649.9
Qu      46163 E=     -399.9212525313 steps=  633 RMS= 0.97162E-03 Markov E=    -402.2530500     t=   179652.4
Qu      46164 E=     -396.4931408417 steps=  496 RMS= 0.86245E-03 Markov E=    -402.2530500     t=   179654.1
Qu      46165 E=     -402.2530074756 steps=  311 RMS= 0.98450E-03 Markov E=    -402.2530500     t=   179654.9
Qu      46166 E=     -398.3078207691 steps=  384 RMS= 0.71086E-03 Markov E=    -402.2530075     t=   179656.0
Qu      46167 E=     -393.9567001630 steps=  661 RMS= 0.84351E-03 Markov E=    -398.3078208     t=   179658.5
Qu      46168 E=     -396.4931030834 steps=  395 RMS= 0.93133E-03 Markov E=    -393.9567002     t=   179659.7
Qu      46169 E=     -396.4931191569 steps=  363 RMS= 0.85506E-03 Markov E=    -396.4931031     t=   179660.7
Qu      46170 E=     -402.2530555667 steps=  391 RMS= 0.92630E-03 Markov E=    -396.4931192     t=   179661.9
Qu      46171 E=     -402.2530615913 steps=  409 RMS= 0.98753E-03 Markov E=    -402.2530556     t=   179663.1
Qu      46172 E=     -402.2530089177 steps=  357 RMS= 0.83215E-03 Markov E=    -402.2530616     t=   179664.1
Qu      46173 E=     -400.0201776554 steps=  733 RMS= 0.98601E-03 Markov E=    -402.2530089     t=   179667.0
Qu      46174 E=     -400.0202693661 steps=  629 RMS= 0.69942E-03 Markov E=    -400.0201777     t=   179669.4
Qu      46175 E=     -397.3054323013 steps=  512 RMS= 0.93062E-03 Markov E=    -400.0202694     t=   179671.2
Qu      46176 E=     -400.0206170526 steps=  870 RMS= 0.85916E-03 Markov E=    -400.0202694     t=   179674.8
Qu      46177 E=     -402.8242548750 steps=  431 RMS= 0.84344E-03 Markov E=    -400.0206171     t=   179676.1
Qu      46178 E=     -390.3989997976 steps=  990 RMS= 0.98042E-03 Markov E=    -402.8242549     t=   179680.4
Qu      46179 E=     -395.0016179919 steps=  495 RMS= 0.66496E-03 Markov E=    -402.8242549     t=   179682.1
Qu      46180 E=     -402.8241757695 steps=  307 RMS= 0.83129E-03 Markov E=    -402.8242549     t=   179682.9
Qu      46181 E=     -399.9212603280 steps=  526 RMS= 0.93799E-03 Markov E=    -402.8241758     t=   179684.7
Qu      46182 E=     -402.8242493426 steps=  421 RMS= 0.80507E-03 Markov E=    -402.8241758     t=   179686.0
Qu      46183 E=     -402.8242490980 steps=  336 RMS= 0.90832E-03 Markov E=    -402.8242493     t=   179687.0
Qu      46184 E=     -396.7714901000 steps=  321 RMS= 0.94379E-03 Markov E=    -402.8242491     t=   179687.8
Qu      46185 E=     -400.0202423673 steps=  351 RMS= 0.81034E-03 Markov E=    -402.8242491     t=   179688.8
Qu      46186 E=     -380.4655841086 steps=  852 RMS= 0.88070E-03 Markov E=    -402.8242491     t=   179692.4
Qu      46187 E=     -400.0202768450 steps=  437 RMS= 0.66691E-03 Markov E=    -402.8242491     t=   179693.8
Qu      46188 E=     -398.0249779369 steps=  481 RMS= 0.84081E-03 Markov E=    -402.8242491     t=   179695.4
Qu      46189 E=     -399.5913159874 steps=  496 RMS= 0.93122E-03 Markov E=    -402.8242491     t=   179697.1
Qu      46190 E=     -398.7489333504 steps=  734 RMS= 0.70905E-03 Markov E=    -402.8242491     t=   179700.1
Qu      46191 E=     -400.0202472548 steps=  353 RMS= 0.98157E-03 Markov E=    -402.8242491     t=   179701.1
Qu      46192 E=     -402.8242193199 steps=  301 RMS= 0.91455E-03 Markov E=    -402.8242491     t=   179701.8
Qu      46193 E=     -397.6504460749 steps=  452 RMS= 0.92573E-03 Markov E=    -402.8242193     t=   179703.3
Qu      46194 E=     -399.9212528046 steps=  420 RMS= 0.99048E-03 Markov E=    -402.8242193     t=   179704.6
Qu      46195 E=     -397.2170162429 steps=  658 RMS= 0.72631E-03 Markov E=    -402.8242193     t=   179707.2
Qu      46196 E=     -398.7488845484 steps=  672 RMS= 0.88337E-03 Markov E=    -402.8242193     t=   179709.7
Qu      46197 E=     -400.3643128076 steps=  770 RMS= 0.94634E-03 Markov E=    -402.8242193     t=   179712.8
Qu      46198 E=     -392.0102309839 steps=  616 RMS= 0.99642E-03 Markov E=    -402.8242193     t=   179715.1
Qu      46199 E=     -373.2049070764 steps=  962 RMS= 0.99382E-03 Markov E=    -402.8242193     t=   179719.3
Qu      46200 E=     -395.8350385889 steps=  426 RMS= 0.87574E-03 Markov E=    -402.8242193     t=   179720.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      46201 E=     -386.4857029758 steps=  832 RMS= 0.84788E-03 Markov E=    -402.8242193     t=   179724.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46202  did not converge
Qu      46202 E=   407360.3480588490 steps= 5115 RMS= 0.54862E-02 Markov E=    -402.8242193     t=   179751.3
Qu      46203 E=     -400.0202353214 steps=  421 RMS= 0.99541E-03 Markov E=    -402.8242193     t=   179752.6
Qu      46204 E=     -392.6448687928 steps=  801 RMS= 0.83994E-03 Markov E=    -402.8242193     t=   179755.8
Qu      46205 E=     -402.8242330560 steps=  481 RMS= 0.92500E-03 Markov E=    -402.8242193     t=   179757.4
Qu      46206 E=     -401.3013204201 steps=  531 RMS= 0.77885E-03 Markov E=    -402.8242331     t=   179759.3
Qu      46207 E=     -405.1470344976 steps=  729 RMS= 0.83303E-03 Markov E=    -401.3013204     t=   179762.3
Qu      46208 E=     -394.4824678708 steps=  432 RMS= 0.70945E-03 Markov E=    -405.1470345     t=   179763.6
Qu      46209 E=     -401.3013040993 steps=  427 RMS= 0.82947E-03 Markov E=    -405.1470345     t=   179765.0
Qu      46210 E=     -388.2683910550 steps=  934 RMS= 0.90840E-03 Markov E=    -405.1470345     t=   179769.1
Qu      46211 E=     -405.1468884045 steps=  386 RMS= 0.96651E-03 Markov E=    -405.1470345     t=   179770.2
Qu      46212 E=     -396.8584276654 steps=  545 RMS= 0.89021E-03 Markov E=    -405.1468884     t=   179772.2
Qu      46213 E=     -397.6763997596 steps=  650 RMS= 0.85025E-03 Markov E=    -405.1468884     t=   179774.6
Qu      46214 E=     -405.1469066529 steps=  453 RMS= 0.96316E-03 Markov E=    -405.1468884     t=   179776.0
Qu      46215 E=     -405.1469425100 steps=  431 RMS= 0.77687E-03 Markov E=    -405.1469067     t=   179777.4
Qu      46216 E=     -401.1902898605 steps=  409 RMS= 0.91414E-03 Markov E=    -405.1469425     t=   179778.6
Qu      46217 E=     -401.6067529418 steps=  498 RMS= 0.97374E-03 Markov E=    -405.1469425     t=   179780.3
Qu      46218 E=     -405.1468776971 steps=  326 RMS= 0.99881E-03 Markov E=    -405.1469425     t=   179781.2
Qu      46219 E=     -391.3842532828 steps=  573 RMS= 0.87853E-03 Markov E=    -405.1468777     t=   179783.2
Qu      46220 E=     -403.8127830593 steps=  521 RMS= 0.99533E-03 Markov E=    -405.1468777     t=   179785.0
Qu      46221 E=     -394.9520501645 steps=  653 RMS= 0.73848E-03 Markov E=    -403.8127831     t=   179787.5
Qu      46222 E=     -402.2495788589 steps=  384 RMS= 0.92496E-03 Markov E=    -403.8127831     t=   179788.6
Qu      46223 E=     -389.4328123217 steps=  956 RMS= 0.67340E-03 Markov E=    -402.2495789     t=   179792.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46224  did not converge
Qu      46224 E=  2740819.2545505230 steps= 7373 RMS= 0.31005E-01 Markov E=    -402.2495789     t=   179832.9
Qu      46225 E=     -403.5374614824 steps=  504 RMS= 0.90095E-03 Markov E=    -402.2495789     t=   179834.6
Qu      46226 E=     -387.7476208881 steps=  631 RMS= 0.90735E-03 Markov E=    -403.5374615     t=   179837.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46227  did not converge
Qu      46227 E=   557875.4726857272 steps= 6522 RMS= 0.83624E-02 Markov E=    -403.5374615     t=   179872.7
Qu      46228 E=     -405.1469501853 steps=  469 RMS= 0.83592E-03 Markov E=    -403.5374615     t=   179874.2
Qu      46229 E=     -405.1469404464 steps=  438 RMS= 0.90350E-03 Markov E=    -405.1469502     t=   179875.6
Qu      46230 E=     -405.1469142414 steps=  391 RMS= 0.90491E-03 Markov E=    -405.1469404     t=   179876.8
Qu      46231 E=     -394.2294522457 steps=  477 RMS= 0.92785E-03 Markov E=    -405.1469142     t=   179878.3
Qu      46232 E=     -396.8672940649 steps=  419 RMS= 0.75867E-03 Markov E=    -405.1469142     t=   179879.6
Qu      46233 E=     -401.3013175743 steps=  398 RMS= 0.97877E-03 Markov E=    -405.1469142     t=   179880.8
Qu      46234 E=     -397.4509643471 steps=  605 RMS= 0.90656E-03 Markov E=    -401.3013176     t=   179883.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46235  did not converge
Qu      46235 E=   163333.0732056185 steps=  226 RMS=  128.98     Markov E=    -401.3013176     t=   179884.5
Qu      46236 E=     -389.4784244467 steps=  812 RMS= 0.96510E-03 Markov E=    -401.3013176     t=   179887.8
Qu      46237 E=     -393.9349426334 steps=  614 RMS= 0.97890E-03 Markov E=    -401.3013176     t=   179890.1
Qu      46238 E=     -399.8456973933 steps=  659 RMS= 0.87378E-03 Markov E=    -401.3013176     t=   179892.6
Qu      46239 E=     -401.1399879668 steps=  643 RMS= 0.90819E-03 Markov E=    -401.3013176     t=   179895.1
Qu      46240 E=     -389.6157823713 steps=  808 RMS= 0.73002E-03 Markov E=    -401.1399880     t=   179898.5
Qu      46241 E=     -401.1399715877 steps=  554 RMS= 0.97651E-03 Markov E=    -401.1399880     t=   179900.5
Qu      46242 E=     -399.1315430336 steps=  442 RMS= 0.92673E-03 Markov E=    -401.1399716     t=   179901.9
Qu      46243 E=     -391.1416009541 steps=  402 RMS= 0.93210E-03 Markov E=    -401.1399716     t=   179903.1
Qu      46244 E=     -397.8409383957 steps=  421 RMS= 0.90325E-03 Markov E=    -401.1399716     t=   179904.4
Qu      46245 E=     -391.1416073194 steps=  593 RMS= 0.81418E-03 Markov E=    -401.1399716     t=   179906.6
Qu      46246 E=     -393.8686875937 steps=  659 RMS= 0.68595E-03 Markov E=    -401.1399716     t=   179909.1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46247  did not converge
Qu      46247 E=  4181112.3240113990 steps= 5813 RMS= 0.58648E-01 Markov E=    -401.1399716     t=   179941.2
Qu      46248 E=     -391.8265984611 steps=  566 RMS= 0.98871E-03 Markov E=    -401.1399716     t=   179943.3
Qu      46249 E=     -399.4818817879 steps=  649 RMS= 0.97157E-03 Markov E=    -401.1399716     t=   179945.8
Qu      46250 E=     -391.4503546475 steps=  797 RMS= 0.42536E-03 Markov E=    -401.1399716     t=   179949.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      46251 E=     -393.4120796144 steps=  575 RMS= 0.97984E-03 Markov E=    -401.1399716     t=   179951.2
Qu      46252 E=     -391.8265308009 steps=  414 RMS= 0.87330E-03 Markov E=    -401.1399716     t=   179952.5
Qu      46253 E=     -401.1399750944 steps=  493 RMS= 0.91513E-03 Markov E=    -401.1399716     t=   179954.2
Qu      46254 E=     -400.2553280936 steps=  607 RMS= 0.98543E-03 Markov E=    -401.1399751     t=   179956.5
Qu      46255 E=     -390.2847463694 steps=  742 RMS= 0.86101E-03 Markov E=    -400.2553281     t=   179959.5
Qu      46256 E=     -394.5770812623 steps=  893 RMS= 0.95473E-03 Markov E=    -400.2553281     t=   179963.3
Qu      46257 E=     -399.8638750144 steps=  583 RMS= 0.81772E-03 Markov E=    -400.2553281     t=   179965.4
Qu      46258 E=     -400.2553184518 steps=  558 RMS= 0.95260E-03 Markov E=    -400.2553281     t=   179967.5
Qu      46259 E=     -395.0186259194 steps=  573 RMS= 0.96440E-03 Markov E=    -400.2553185     t=   179969.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46260  did not converge
Qu      46260 E=  1067480.9624559020 steps= 6398 RMS= 0.13292E-01 Markov E=    -400.2553185     t=   180003.9
Qu      46261 E=     -376.5426120895 steps=  773 RMS= 0.99227E-03 Markov E=    -400.2553185     t=   180007.0
Qu      46262 E=     -400.8246892161 steps=  555 RMS= 0.95779E-03 Markov E=    -400.2553185     t=   180009.1
Qu      46263 E=     -400.8247197462 steps=  397 RMS= 0.79002E-03 Markov E=    -400.8246892     t=   180010.3
Qu      46264 E=     -399.7991964134 steps=  655 RMS= 0.77984E-03 Markov E=    -400.8247197     t=   180012.9
Qu      46265 E=     -400.9471792264 steps=  946 RMS= 0.84165E-03 Markov E=    -400.8247197     t=   180016.9
Qu      46266 E=     -395.5650401201 steps=  463 RMS= 0.77714E-03 Markov E=    -400.9471792     t=   180018.4
Qu      46267 E=     -398.0588458113 steps=  674 RMS= 0.92498E-03 Markov E=    -400.9471792     t=   180021.1
Qu      46268 E=     -393.4856002869 steps=  520 RMS= 0.92960E-03 Markov E=    -398.0588458     t=   180022.9
WARNING - Quench   46269  did not converge
Qu      46269 E=  4181104.5782173790 steps=10000 RMS=  14.470     Markov E=    -398.0588458     t=   180077.5
Qu      46270 E=     -395.9295976383 steps=  642 RMS= 0.63984E-03 Markov E=    -398.0588458     t=   180079.9
Qu      46271 E=     -378.6627525450 steps=  740 RMS= 0.72867E-03 Markov E=    -398.0588458     t=   180082.9
Qu      46272 E=     -395.3995249138 steps=  825 RMS= 0.79027E-03 Markov E=    -398.0588458     t=   180086.5
Qu      46273 E=     -383.8066364970 steps=  718 RMS= 0.87986E-03 Markov E=    -395.3995249     t=   180089.3
Qu      46274 E=     -391.7937841061 steps=  510 RMS= 0.99684E-03 Markov E=    -395.3995249     t=   180091.0
Qu      46275 E=     -397.0431106805 steps=  681 RMS= 0.98463E-03 Markov E=    -395.3995249     t=   180093.7
Qu      46276 E=     -387.8345167105 steps=  900 RMS= 0.96532E-03 Markov E=    -397.0431107     t=   180097.5
Qu      46277 E=     -395.6081765323 steps=  799 RMS= 0.96150E-03 Markov E=    -397.0431107     t=   180100.8
Qu      46278 E=     -397.0431127807 steps=  778 RMS= 0.82289E-03 Markov E=    -397.0431107     t=   180103.9
Qu      46279 E=     -393.6439632303 steps=  948 RMS= 0.77122E-03 Markov E=    -397.0431128     t=   180107.9
Qu      46280 E=     -388.2223283386 steps=  446 RMS= 0.85808E-03 Markov E=    -397.0431128     t=   180109.3
Qu      46281 E=     -377.4961960241 steps=  597 RMS= 0.87410E-03 Markov E=    -397.0431128     t=   180111.5
Qu      46282 E=     2093.0499688025 steps=  479 RMS= 0.97090E-03 Markov E=    -397.0431128     t=   180113.1
Qu      46283 E=     3275.0389952875 steps=  638 RMS= 0.85669E-03 Markov E=    -397.0431128     t=   180115.5
Qu      46284 E=     -390.6865343367 steps=  921 RMS= 0.94626E-03 Markov E=    -397.0431128     t=   180119.3
Qu      46285 E=     -388.2223212356 steps=  472 RMS= 0.90227E-03 Markov E=    -397.0431128     t=   180120.8
Qu      46286 E=     -391.1562900022 steps=  427 RMS= 0.99477E-03 Markov E=    -397.0431128     t=   180122.1
Qu      46287 E=     -389.0308694604 steps=  420 RMS= 0.77882E-03 Markov E=    -397.0431128     t=   180123.4
Qu      46288 E=     -389.0308395651 steps=  402 RMS= 0.92680E-03 Markov E=    -397.0431128     t=   180124.6
Qu      46289 E=     -396.4617820830 steps=  744 RMS= 0.98644E-03 Markov E=    -397.0431128     t=   180127.6
Qu      46290 E=     -397.0431254866 steps=  565 RMS= 0.77206E-03 Markov E=    -397.0431128     t=   180129.6
Qu      46291 E=     -395.6094806378 steps=  787 RMS= 0.82399E-03 Markov E=    -397.0431255     t=   180132.8
Qu      46292 E=     -397.0431153251 steps=  444 RMS= 0.85178E-03 Markov E=    -397.0431255     t=   180134.2
Qu      46293 E=     -395.3103158060 steps=  701 RMS= 0.90238E-03 Markov E=    -397.0431153     t=   180136.8
Qu      46294 E=     -396.4032342661 steps=  668 RMS= 0.88091E-03 Markov E=    -397.0431153     t=   180139.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46295  did not converge
Qu      46295 E=   567148.3646648555 steps= 6495 RMS= 0.42499E-02 Markov E=    -396.4032343     t=   180173.5
Qu      46296 E=     -392.2971933817 steps=  737 RMS= 0.87416E-03 Markov E=    -396.4032343     t=   180176.5
Qu      46297 E=     -393.3570834646 steps=  751 RMS= 0.45142E-03 Markov E=    -396.4032343     t=   180179.5
Qu      46298 E=     -385.9390522469 steps=  498 RMS= 0.77309E-03 Markov E=    -393.3570835     t=   180181.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46299  did not converge
Qu      46299 E=     -383.1148413557 steps=  979 RMS= 0.12209     Markov E=    -393.3570835     t=   180185.5
Qu      46300 E=     -397.4282331854 steps=  473 RMS= 0.84162E-03 Markov E=    -393.3570835     t=   180187.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      46301 E=     -376.2780366678 steps=  595 RMS= 0.94090E-03 Markov E=    -397.4282332     t=   180189.1
Qu      46302 E=     -390.8054475384 steps=  534 RMS= 0.91565E-03 Markov E=    -397.4282332     t=   180191.0
Qu      46303 E=     -397.4282288871 steps=  326 RMS= 0.76735E-03 Markov E=    -397.4282332     t=   180191.9
Qu      46304 E=     -392.4751698217 steps=  562 RMS= 0.98106E-03 Markov E=    -397.4282289     t=   180193.9
Qu      46305 E=     -390.8053898421 steps=  495 RMS= 0.95797E-03 Markov E=    -397.4282289     t=   180195.6
Qu      46306 E=     -376.2903570125 steps=  732 RMS= 0.84989E-03 Markov E=    -397.4282289     t=   180198.4
Qu      46307 E=     -396.3654888875 steps=  738 RMS= 0.72229E-03 Markov E=    -397.4282289     t=   180201.5
Qu      46308 E=     -393.6395336107 steps= 1082 RMS= 0.99800E-03 Markov E=    -396.3654889     t=   180206.1
Qu      46309 E=     -395.1033032090 steps=  497 RMS= 0.90852E-03 Markov E=    -396.3654889     t=   180207.8
Qu      46310 E=     -394.8358658691 steps=  437 RMS= 0.94722E-03 Markov E=    -396.3654889     t=   180209.2
Qu      46311 E=     -396.3653229586 steps=  390 RMS= 0.77910E-03 Markov E=    -396.3654889     t=   180210.3
Qu      46312 E=     -390.0149233188 steps=  559 RMS= 0.86628E-03 Markov E=    -396.3653230     t=   180212.4
Qu      46313 E=     -390.0184089024 steps=  558 RMS= 0.98946E-03 Markov E=    -396.3653230     t=   180214.3
Qu      46314 E=     -391.0803466544 steps=  540 RMS= 0.95847E-03 Markov E=    -396.3653230     t=   180216.3
Qu      46315 E=     -389.3269414123 steps=  425 RMS= 0.97924E-03 Markov E=    -396.3653230     t=   180217.6
WARNING - Quench   46316  did not converge
Qu      46316 E=   966764.8471087248 steps=10000 RMS=  2.4719     Markov E=    -396.3653230     t=   180271.6
Qu      46317 E=     -396.3654736357 steps=  370 RMS= 0.93670E-03 Markov E=    -396.3653230     t=   180272.7
Qu      46318 E=     -396.3655033705 steps=  443 RMS= 0.89970E-03 Markov E=    -396.3654736     t=   180274.1
Qu      46319 E=     -396.3654797706 steps=  468 RMS= 0.88221E-03 Markov E=    -396.3655034     t=   180275.6
Qu      46320 E=     -372.3963365315 steps=  659 RMS= 0.90906E-03 Markov E=    -396.3654798     t=   180278.2
Qu      46321 E=     -395.4924655530 steps=  448 RMS= 0.96779E-03 Markov E=    -396.3654798     t=   180279.6
Qu      46322 E=     -378.3045275661 steps=  461 RMS= 0.88382E-03 Markov E=    -396.3654798     t=   180281.0
Qu      46323 E=     -397.0430878251 steps=  444 RMS= 0.93735E-03 Markov E=    -396.3654798     t=   180282.4
Qu      46324 E=     -394.8773918889 steps=  427 RMS= 0.67882E-03 Markov E=    -397.0430878     t=   180283.7
Qu      46325 E=     -393.7765050959 steps=  711 RMS= 0.94247E-03 Markov E=    -397.0430878     t=   180286.5
Qu      46326 E=     -393.8160984414 steps=  420 RMS= 0.83678E-03 Markov E=    -397.0430878     t=   180287.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46327  did not converge
Qu      46327 E=     -393.7468193085 steps=  983 RMS= 0.29755E-01 Markov E=    -397.0430878     t=   180292.1
Qu      46328 E=     -391.0803168431 steps=  486 RMS= 0.95567E-03 Markov E=    -397.0430878     t=   180293.7
Qu      46329 E=     -393.8175780162 steps=  566 RMS= 0.68297E-03 Markov E=    -397.0430878     t=   180295.8
Qu      46330 E=     -388.3451447117 steps=  450 RMS= 0.90581E-03 Markov E=    -397.0430878     t=   180297.2
Qu      46331 E=     -391.0803494950 steps=  499 RMS= 0.95070E-03 Markov E=    -397.0430878     t=   180298.9
Qu      46332 E=     -397.0430913858 steps=  407 RMS= 0.75726E-03 Markov E=    -397.0430878     t=   180300.1
Qu      46333 E=     -388.0409448109 steps=  734 RMS= 0.85468E-03 Markov E=    -397.0430914     t=   180303.1
Qu      46334 E=     -397.0431301395 steps=  499 RMS= 0.99337E-03 Markov E=    -397.0430914     t=   180304.8
Qu      46335 E=     -389.0308769696 steps=  510 RMS= 0.93567E-03 Markov E=    -397.0431301     t=   180306.5
Qu      46336 E=     -397.0431262877 steps=  471 RMS= 0.66527E-03 Markov E=    -397.0431301     t=   180308.0
Qu      46337 E=     -397.0430975893 steps=  420 RMS= 0.98039E-03 Markov E=    -397.0431263     t=   180309.3
Qu      46338 E=     -397.0431156257 steps=  419 RMS= 0.73163E-03 Markov E=    -397.0430976     t=   180310.6
Qu      46339 E=     -397.0431163952 steps=  568 RMS= 0.48873E-03 Markov E=    -397.0431156     t=   180312.6
Qu      46340 E=     -391.6771591249 steps=  594 RMS= 0.98723E-03 Markov E=    -397.0431164     t=   180314.9
Qu      46341 E=     -391.0916253920 steps=  903 RMS= 0.85072E-03 Markov E=    -397.0431164     t=   180318.7
Qu      46342 E=     -391.1562921440 steps=  457 RMS= 0.93438E-03 Markov E=    -397.0431164     t=   180320.1
Qu      46343 E=     -397.0431211408 steps=  448 RMS= 0.88751E-03 Markov E=    -397.0431164     t=   180321.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46344  did not converge
Qu      46344 E=   561776.4506531078 steps= 6819 RMS= 0.66133E-02 Markov E=    -397.0431211     t=   180359.2
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      46345 E=     -395.6952540201 steps=  667 RMS= 0.95781E-03 Markov E=    -397.0431211     t=   180361.8
Qu      46346 E=     -398.6226996011 steps=  706 RMS= 0.89750E-03 Markov E=    -395.6952540     t=   180364.5
Qu      46347 E=     -388.2239764582 steps=  704 RMS= 0.91663E-03 Markov E=    -398.6226996     t=   180367.3
Qu      46348 E=     -393.6995168231 steps=  588 RMS= 0.98493E-03 Markov E=    -398.6226996     t=   180369.4
Qu      46349 E=     -380.9306345808 steps=  423 RMS= 0.81725E-03 Markov E=    -398.6226996     t=   180370.7
Qu      46350 E=     -398.4881158436 steps=  372 RMS= 0.78424E-03 Markov E=    -398.6226996     t=   180371.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      46351 E=     -385.6260623100 steps=  769 RMS= 0.97177E-03 Markov E=    -398.4881158     t=   180374.9
Qu      46352 E=     -398.4879081398 steps=  264 RMS= 0.90864E-03 Markov E=    -398.4881158     t=   180375.5
Qu      46353 E=     -385.6025741031 steps=  849 RMS= 0.75231E-03 Markov E=    -398.4879081     t=   180379.1
Qu      46354 E=     -398.4880962496 steps=  408 RMS= 0.83466E-03 Markov E=    -398.4879081     t=   180380.4
Qu      46355 E=     -398.2391845990 steps=  593 RMS= 0.91505E-03 Markov E=    -398.4880962     t=   180382.6
Qu      46356 E=     -398.2391798642 steps=  386 RMS= 0.83511E-03 Markov E=    -398.2391846     t=   180383.8
Qu      46357 E=     -391.7734470962 steps=  637 RMS= 0.94841E-03 Markov E=    -398.2391799     t=   180386.2
Qu      46358 E=     -396.3374013425 steps=  476 RMS= 0.65115E-03 Markov E=    -398.2391799     t=   180387.8
Qu      46359 E=     -385.2957857244 steps=  664 RMS= 0.86910E-03 Markov E=    -398.2391799     t=   180390.4
Qu      46360 E=     -398.4881086466 steps=  402 RMS= 0.91949E-03 Markov E=    -398.2391799     t=   180391.6
Qu      46361 E=     -384.4156344433 steps=  665 RMS= 0.61271E-03 Markov E=    -398.4881086     t=   180394.2
Qu      46362 E=     -398.4881070973 steps=  401 RMS= 0.98252E-03 Markov E=    -398.4881086     t=   180395.4
Qu      46363 E=     -398.2391810741 steps=  625 RMS= 0.85079E-03 Markov E=    -398.4881071     t=   180397.8
Qu      46364 E=     -387.9190094121 steps=  710 RMS= 0.60113E-03 Markov E=    -398.2391811     t=   180400.6
Qu      46365 E=     -384.2259732041 steps=  478 RMS= 0.97364E-03 Markov E=    -398.2391811     t=   180402.2
Qu      46366 E=     -397.8169798827 steps=  713 RMS= 0.97246E-03 Markov E=    -398.2391811     t=   180405.1
Qu      46367 E=     -396.8515339047 steps=  404 RMS= 0.99880E-03 Markov E=    -397.8169799     t=   180406.3
Qu      46368 E=     -395.9477507038 steps=  614 RMS= 0.84195E-03 Markov E=    -396.8515339     t=   180408.6
Qu      46369 E=     -388.4013896570 steps=  681 RMS= 0.94979E-03 Markov E=    -395.9477507     t=   180411.3
Qu      46370 E=     -390.8472986940 steps=  609 RMS= 0.96442E-03 Markov E=    -395.9477507     t=   180413.5
Qu      46371 E=     -380.1540573950 steps= 1283 RMS= 0.74966E-03 Markov E=    -395.9477507     t=   180419.3
Qu      46372 E=     -395.9476933148 steps=  358 RMS= 0.76726E-03 Markov E=    -395.9477507     t=   180420.3
Qu      46373 E=     -393.8004750579 steps=  505 RMS= 0.97276E-03 Markov E=    -395.9476933     t=   180422.0
Qu      46374 E=     -392.2937118616 steps=  674 RMS= 0.79443E-03 Markov E=    -393.8004751     t=   180424.6
Qu      46375 E=     3309.8384924575 steps=  942 RMS= 0.71204E-03 Markov E=    -393.8004751     t=   180428.6
Qu      46376 E=     -393.6421078772 steps=  381 RMS= 0.98412E-03 Markov E=    -393.8004751     t=   180429.7
Qu      46377 E=     -393.6421065268 steps=  427 RMS= 0.92532E-03 Markov E=    -393.6421079     t=   180431.0
Qu      46378 E=     -402.5603813918 steps=  637 RMS= 0.95031E-03 Markov E=    -393.6421065     t=   180433.5
Qu      46379 E=     -402.5603739603 steps=  332 RMS= 0.68004E-03 Markov E=    -402.5603814     t=   180434.4
Qu      46380 E=     -390.2617118521 steps= 1163 RMS= 0.86995E-03 Markov E=    -402.5603740     t=   180439.5
Qu      46381 E=     -398.8754050753 steps=  758 RMS= 0.92198E-03 Markov E=    -402.5603740     t=   180442.6
Qu      46382 E=     -389.3355624272 steps=  741 RMS= 0.87703E-03 Markov E=    -402.5603740     t=   180445.5
Qu      46383 E=     -393.9419849315 steps=  475 RMS= 0.99127E-03 Markov E=    -402.5603740     t=   180447.1
Qu      46384 E=     -400.6521375113 steps=  452 RMS= 0.99552E-03 Markov E=    -402.5603740     t=   180448.5
Qu      46385 E=     -398.8753481111 steps=  861 RMS= 0.95129E-03 Markov E=    -402.5603740     t=   180452.2
Qu      46386 E=     -383.3108682418 steps=  952 RMS= 0.95035E-03 Markov E=    -402.5603740     t=   180456.3
newres> Moving current best minimum to position      5 in the AVOID list E=    -409.8199240    
newres> Energy has not improved since step    41385 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      46387 E=     -399.8272203826 steps=  582 RMS= 0.80598E-03 Markov E=    -402.5938556     t=   180460.7
Qu      46388 E=     -389.7132923294 steps=  818 RMS= 0.77574E-03 Markov E=    -402.5938556     t=   180464.2
Qu      46389 E=     -395.2433577769 steps=  805 RMS= 0.91780E-03 Markov E=    -402.5938556     t=   180467.5
Qu      46390 E=     -388.6503317774 steps=  742 RMS= 0.99366E-03 Markov E=    -402.5938556     t=   180470.6
Qu      46391 E=     -398.1657122463 steps=  633 RMS= 0.88965E-03 Markov E=    -402.5938556     t=   180473.0
Qu      46392 E=     -403.0553151232 steps=  470 RMS= 0.87028E-03 Markov E=    -402.5938556     t=   180474.6
Qu      46393 E=     -400.8567296410 steps=  481 RMS= 0.94255E-03 Markov E=    -403.0553151     t=   180476.1
Qu      46394 E=     -391.6196228197 steps=  406 RMS= 0.85093E-03 Markov E=    -400.8567296     t=   180477.4
Qu      46395 E=     -385.0415812954 steps=  914 RMS= 0.83468E-03 Markov E=    -400.8567296     t=   180481.3
Qu      46396 E=     -400.8567284861 steps=  405 RMS= 0.96752E-03 Markov E=    -400.8567296     t=   180482.5
Qu      46397 E=     -391.2910703747 steps=  316 RMS= 0.96065E-03 Markov E=    -400.8567285     t=   180483.4
Qu      46398 E=     -400.8567307360 steps=  432 RMS= 0.83109E-03 Markov E=    -400.8567285     t=   180484.7
Qu      46399 E=     -390.4429178273 steps=  359 RMS= 0.79966E-03 Markov E=    -400.8567307     t=   180485.7
Qu      46400 E=     -397.1603079558 steps=  433 RMS= 0.98702E-03 Markov E=    -400.8567307     t=   180487.1
Acceptance ratio for previous     50 steps=  0.3333  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      46401 E=     -385.4793260935 steps=  746 RMS= 0.87601E-03 Markov E=    -400.8567307     t=   180490.2
Qu      46402 E=     -394.3588796096 steps=  714 RMS= 0.93961E-03 Markov E=    -400.8567307     t=   180493.0
Qu      46403 E=     -364.4135771327 steps=  859 RMS= 0.84587E-03 Markov E=    -400.8567307     t=   180496.6
Qu      46404 E=     -401.4833989209 steps=  900 RMS= 0.59537E-03 Markov E=    -400.8567307     t=   180500.5
Qu      46405 E=     -390.8420235310 steps=  859 RMS= 0.93766E-03 Markov E=    -401.4833989     t=   180504.1
Qu      46406 E=     -388.5273836386 steps=  572 RMS= 0.91754E-03 Markov E=    -401.4833989     t=   180506.2
Qu      46407 E=     -397.1603066211 steps=  514 RMS= 0.85477E-03 Markov E=    -401.4833989     t=   180508.0
Qu      46408 E=     -401.4833725969 steps=  343 RMS= 0.85796E-03 Markov E=    -401.4833989     t=   180509.0
Qu      46409 E=     -401.4833585028 steps=  388 RMS= 0.89256E-03 Markov E=    -401.4833726     t=   180510.1
Qu      46410 E=     -390.9645150491 steps=  768 RMS= 0.97517E-03 Markov E=    -401.4833585     t=   180513.3
Qu      46411 E=     2106.2741431286 steps=  668 RMS= 0.98607E-03 Markov E=    -401.4833585     t=   180515.9
Qu      46412 E=     -397.0767142628 steps=  654 RMS= 0.86222E-03 Markov E=    -401.4833585     t=   180518.4
WARNING - Quench   46413  did not converge
Qu      46413 E=   988884.7926232418 steps=10000 RMS=  8.2404     Markov E=    -401.4833585     t=   180572.5
Qu      46414 E=     -395.5022815732 steps=  483 RMS= 0.92701E-03 Markov E=    -401.4833585     t=   180574.1
Qu      46415 E=     -401.4833682013 steps=  371 RMS= 0.93553E-03 Markov E=    -401.4833585     t=   180575.1
Qu      46416 E=     -383.9960272804 steps=  983 RMS= 0.79360E-03 Markov E=    -401.4833682     t=   180579.3
Qu      46417 E=     -395.6648959590 steps=  617 RMS= 0.73986E-03 Markov E=    -401.4833682     t=   180581.7
Qu      46418 E=     -401.4833670312 steps=  373 RMS= 0.93863E-03 Markov E=    -401.4833682     t=   180582.7
Qu      46419 E=     -398.3654646936 steps=  576 RMS= 0.93759E-03 Markov E=    -401.4833670     t=   180584.8
Qu      46420 E=     -401.9133315665 steps=  471 RMS= 0.83875E-03 Markov E=    -401.4833670     t=   180586.4
Qu      46421 E=     -401.9132755762 steps=  330 RMS= 0.98034E-03 Markov E=    -401.9133316     t=   180587.3
Qu      46422 E=     -401.5041930495 steps=  359 RMS= 0.89958E-03 Markov E=    -401.9132756     t=   180588.3
Qu      46423 E=     2107.5418699991 steps=  752 RMS= 0.94483E-03 Markov E=    -401.5041930     t=   180591.3
Qu      46424 E=     -401.5042251011 steps=  362 RMS= 0.78595E-03 Markov E=    -401.5041930     t=   180592.3
Qu      46425 E=     -382.4600155231 steps=  652 RMS= 0.90674E-03 Markov E=    -401.5042251     t=   180594.7
Qu      46426 E=     -394.0972313741 steps=  414 RMS= 0.98141E-03 Markov E=    -401.5042251     t=   180596.0
Qu      46427 E=     -390.8799282438 steps=  338 RMS= 0.81352E-03 Markov E=    -401.5042251     t=   180596.9
Qu      46428 E=     -383.2270260372 steps=  846 RMS= 0.91030E-03 Markov E=    -401.5042251     t=   180600.6
Qu      46429 E=     -401.5042269859 steps=  448 RMS= 0.65043E-03 Markov E=    -401.5042251     t=   180602.0
Qu      46430 E=     -399.0567492981 steps=  468 RMS= 0.98464E-03 Markov E=    -401.5042270     t=   180603.5
Qu      46431 E=     -393.5609978733 steps=  480 RMS= 0.92117E-03 Markov E=    -401.5042270     t=   180605.1
Qu      46432 E=     -397.6456161119 steps=  766 RMS= 0.78450E-03 Markov E=    -401.5042270     t=   180608.2
Qu      46433 E=     -385.9541984681 steps=  949 RMS= 0.91839E-03 Markov E=    -401.5042270     t=   180612.2
Qu      46434 E=     -401.5042483763 steps=  378 RMS= 0.87970E-03 Markov E=    -401.5042270     t=   180613.2
Qu      46435 E=     -401.9133156403 steps=  711 RMS= 0.79375E-03 Markov E=    -401.5042484     t=   180616.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46436  did not converge
Qu      46436 E=     -385.5421920958 steps=  996 RMS= 0.35965     Markov E=    -401.9133156     t=   180620.3
WARNING - Quench   46437  did not converge
Qu      46437 E=   563089.9444129989 steps=10000 RMS=  7.8333     Markov E=    -401.9133156     t=   180674.9
Qu      46438 E=     -401.9133426301 steps=  404 RMS= 0.84903E-03 Markov E=    -401.9133156     t=   180676.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      46439 E=   419770.9954819797 steps= 9238 RMS= 0.98639E-03 Markov E=    -401.9133426     t=   180725.9
Qu      46440 E=     -384.6424730033 steps=  702 RMS= 0.86674E-03 Markov E=    -401.9133426     t=   180728.7
Qu      46441 E=     -397.6410686509 steps=  778 RMS= 0.99651E-03 Markov E=    -401.9133426     t=   180731.9
Qu      46442 E=     -385.1332293051 steps=  814 RMS= 0.94919E-03 Markov E=    -401.9133426     t=   180735.2
Qu      46443 E=     -389.1793688350 steps=  419 RMS= 0.99522E-03 Markov E=    -401.9133426     t=   180736.5
Qu      46444 E=     -389.0651062742 steps=  463 RMS= 0.96562E-03 Markov E=    -401.9133426     t=   180738.0
Qu      46445 E=     -381.5117945775 steps=  548 RMS= 0.96162E-03 Markov E=    -401.9133426     t=   180739.9
Qu      46446 E=     -386.6454890726 steps=  655 RMS= 0.93140E-03 Markov E=    -401.9133426     t=   180742.5
Qu      46447 E=     -386.8268241923 steps= 1105 RMS= 0.90837E-03 Markov E=    -401.9133426     t=   180747.3
Qu      46448 E=     -394.5962429454 steps=  671 RMS= 0.89789E-03 Markov E=    -401.9133426     t=   180750.0
Qu      46449 E=     -397.6457563009 steps=  535 RMS= 0.87244E-03 Markov E=    -401.9133426     t=   180751.9
Qu      46450 E=     -394.6758528479 steps=  949 RMS= 0.73959E-03 Markov E=    -401.9133426     t=   180755.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      46451 E=     -392.0730502999 steps=  683 RMS= 0.98978E-03 Markov E=    -401.9133426     t=   180758.5
Qu      46452 E=     -387.3347791735 steps=  759 RMS= 0.81981E-03 Markov E=    -401.9133426     t=   180761.6
Qu      46453 E=     -401.9133012609 steps=  600 RMS= 0.97984E-03 Markov E=    -401.9133426     t=   180763.8
Qu      46454 E=     -389.7091903114 steps=  489 RMS= 0.91320E-03 Markov E=    -401.9133013     t=   180765.4
Qu      46455 E=     -396.6358151671 steps=  762 RMS= 0.96844E-03 Markov E=    -401.9133013     t=   180768.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46456  did not converge
Qu      46456 E=   402780.5452843606 steps= 8335 RMS= 0.64298E-02 Markov E=    -401.9133013     t=   180814.7
Qu      46457 E=     -387.3846532493 steps=  516 RMS= 0.95446E-03 Markov E=    -401.9133013     t=   180816.4
Qu      46458 E=     -397.6457084072 steps=  465 RMS= 0.81131E-03 Markov E=    -401.9133013     t=   180817.9
Qu      46459 E=     -401.9133330401 steps=  380 RMS= 0.89948E-03 Markov E=    -401.9133013     t=   180819.0
Qu      46460 E=     -386.2069233017 steps=  739 RMS= 0.86967E-03 Markov E=    -401.9133330     t=   180822.0
Qu      46461 E=     -385.9602841070 steps=  786 RMS= 0.74270E-03 Markov E=    -401.9133330     t=   180825.3
Qu      46462 E=     -401.9133468789 steps=  428 RMS= 0.80691E-03 Markov E=    -401.9133330     t=   180826.6
Qu      46463 E=     -384.6424851339 steps=  571 RMS= 0.84207E-03 Markov E=    -401.9133469     t=   180828.7
Qu      46464 E=     -401.5042496044 steps=  512 RMS= 0.84943E-03 Markov E=    -401.9133469     t=   180830.5
Qu      46465 E=     -390.8799565448 steps=  372 RMS= 0.79686E-03 Markov E=    -401.5042496     t=   180831.5
WARNING - Quench   46466  did not converge
Qu      46466 E=   978012.0609939019 steps=10000 RMS= 0.56786     Markov E=    -401.5042496     t=   180886.2
Qu      46467 E=     -392.1195512754 steps=  462 RMS= 0.98342E-03 Markov E=    -401.5042496     t=   180887.8
Qu      46468 E=     -396.9468868522 steps=  448 RMS= 0.83515E-03 Markov E=    -401.5042496     t=   180889.2
Qu      46469 E=     -392.9879345501 steps=  912 RMS= 0.81848E-03 Markov E=    -401.5042496     t=   180893.0
Qu      46470 E=     -391.7042940233 steps=  493 RMS= 0.88104E-03 Markov E=    -401.5042496     t=   180894.7
Qu      46471 E=     -397.6457308898 steps=  474 RMS= 0.93607E-03 Markov E=    -401.5042496     t=   180896.3
Qu      46472 E=     -397.6457501979 steps=  534 RMS= 0.85865E-03 Markov E=    -397.6457309     t=   180898.1
Qu      46473 E=     -397.6457189551 steps=  505 RMS= 0.98604E-03 Markov E=    -397.6457502     t=   180899.9
Qu      46474 E=     -398.8490322742 steps=  433 RMS= 0.86738E-03 Markov E=    -397.6457190     t=   180901.2
Qu      46475 E=     3287.9545544536 steps= 1281 RMS= 0.86616E-03 Markov E=    -398.8490323     t=   180907.0
Qu      46476 E=     -398.8490135537 steps=  439 RMS= 0.81946E-03 Markov E=    -398.8490323     t=   180908.4
Qu      46477 E=     -386.1571543627 steps=  813 RMS= 0.65455E-03 Markov E=    -398.8490136     t=   180911.8
Qu      46478 E=     -398.8490227648 steps=  374 RMS= 0.84450E-03 Markov E=    -398.8490136     t=   180912.9
Qu      46479 E=     -402.9453346640 steps=  409 RMS= 0.82013E-03 Markov E=    -398.8490228     t=   180914.2
Qu      46480 E=     -387.3884523847 steps=  614 RMS= 0.99029E-03 Markov E=    -402.9453347     t=   180916.4
Qu      46481 E=     -382.4168130631 steps=  877 RMS= 0.77057E-03 Markov E=    -402.9453347     t=   180920.1
WARNING - Quench   46482  did not converge
Qu      46482 E=  1063472.0460818240 steps=10000 RMS= 0.48524     Markov E=    -402.9453347     t=   180975.4
Qu      46483 E=     -385.9611686920 steps=  720 RMS= 0.79396E-03 Markov E=    -402.9453347     t=   180978.3
Qu      46484 E=     -402.9453444731 steps=  406 RMS= 0.98313E-03 Markov E=    -402.9453347     t=   180979.5
Qu      46485 E=     -398.8502581784 steps=  677 RMS= 0.87534E-03 Markov E=    -402.9453445     t=   180982.1
Qu      46486 E=     -402.9453322597 steps=  393 RMS= 0.91890E-03 Markov E=    -402.9453445     t=   180983.3
Qu      46487 E=     -402.9453146694 steps=  335 RMS= 0.94182E-03 Markov E=    -402.9453323     t=   180984.3
Qu      46488 E=     -402.9453396173 steps=  300 RMS= 0.89742E-03 Markov E=    -402.9453147     t=   180985.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46489  did not converge
Qu      46489 E=   415050.0245223469 steps= 5824 RMS= 0.72438E-02 Markov E=    -402.9453396     t=   181017.2
Qu      46490 E=     1196.3468144573 steps=  805 RMS= 0.90866E-03 Markov E=    -402.9453396     t=   181020.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46491  did not converge
Qu      46491 E=   557881.9990260310 steps= 4689 RMS= 0.12010E-01 Markov E=    -402.9453396     t=   181046.1
Qu      46492 E=     -392.1866542657 steps=  400 RMS= 0.88590E-03 Markov E=    -402.9453396     t=   181047.3
Qu      46493 E=     -382.8294205595 steps=  623 RMS= 0.82135E-03 Markov E=    -402.9453396     t=   181049.6
Qu      46494 E=     -392.1866401839 steps=  414 RMS= 0.99278E-03 Markov E=    -402.9453396     t=   181050.9
Qu      46495 E=     -402.9452967253 steps=  291 RMS= 0.87708E-03 Markov E=    -402.9453396     t=   181051.7
Qu      46496 E=     -390.5883624720 steps=  534 RMS= 0.83058E-03 Markov E=    -402.9452967     t=   181053.6
Qu      46497 E=     -379.9126539363 steps=  683 RMS= 0.98770E-03 Markov E=    -402.9452967     t=   181056.3
Qu      46498 E=     -395.5583333941 steps=  367 RMS= 0.97036E-03 Markov E=    -402.9452967     t=   181057.4
Qu      46499 E=     -383.7495560195 steps=  869 RMS= 0.95158E-03 Markov E=    -402.9452967     t=   181060.8
Qu      46500 E=     -398.8490210453 steps=  471 RMS= 0.97278E-03 Markov E=    -402.9452967     t=   181062.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      46501 E=     -388.0475325426 steps=  809 RMS= 0.89629E-03 Markov E=    -402.9452967     t=   181065.9
Qu      46502 E=     -387.7548304277 steps=  572 RMS= 0.84734E-03 Markov E=    -402.9452967     t=   181067.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46503  did not converge
Qu      46503 E=     2936.5314341539 steps=  988 RMS= 0.33951E-01 Markov E=    -402.9452967     t=   181072.2
Qu      46504 E=     -386.9876159794 steps=  763 RMS= 0.92643E-03 Markov E=    -402.9452967     t=   181075.4
Qu      46505 E=     -402.9453144717 steps=  398 RMS= 0.97107E-03 Markov E=    -402.9452967     t=   181076.6
Qu      46506 E=     -392.1048371676 steps=  533 RMS= 0.98515E-03 Markov E=    -402.9453145     t=   181078.5
Qu      46507 E=     -402.9453176181 steps=  420 RMS= 0.93573E-03 Markov E=    -402.9453145     t=   181079.8
Qu      46508 E=     -384.3465867287 steps=  672 RMS= 0.94679E-03 Markov E=    -402.9453176     t=   181082.5
Qu      46509 E=     -378.4468081812 steps=  737 RMS= 0.95469E-03 Markov E=    -402.9453176     t=   181085.4
Qu      46510 E=     -400.0460753364 steps=  469 RMS= 0.98520E-03 Markov E=    -402.9453176     t=   181086.9
Qu      46511 E=     -390.1904590417 steps=  456 RMS= 0.97535E-03 Markov E=    -402.9453176     t=   181088.4
Qu      46512 E=     -383.9684691366 steps=  674 RMS= 0.90737E-03 Markov E=    -402.9453176     t=   181091.0
Qu      46513 E=     -381.6943067550 steps=  647 RMS= 0.61433E-03 Markov E=    -402.9453176     t=   181093.5
Qu      46514 E=     -384.4926219937 steps=  795 RMS= 0.78002E-03 Markov E=    -402.9453176     t=   181096.6
Qu      46515 E=     -398.3838448809 steps=  946 RMS= 0.74191E-03 Markov E=    -402.9453176     t=   181100.5
Qu      46516 E=     -395.6691595476 steps=  893 RMS= 0.85312E-03 Markov E=    -402.9453176     t=   181104.3
Qu      46517 E=     -398.8508302767 steps=  925 RMS= 0.84291E-03 Markov E=    -402.9453176     t=   181108.3
Qu      46518 E=     -398.8490330799 steps=  504 RMS= 0.88507E-03 Markov E=    -402.9453176     t=   181110.0
Qu      46519 E=     -401.9133329662 steps=  369 RMS= 0.94813E-03 Markov E=    -402.9453176     t=   181111.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46520  did not converge
Qu      46520 E=   557887.1550662912 steps= 5568 RMS= 0.78796E-02 Markov E=    -401.9133330     t=   181141.4
Qu      46521 E=     -385.4252852289 steps=  732 RMS= 0.97894E-03 Markov E=    -401.9133330     t=   181144.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46522  did not converge
Qu      46522 E=   419760.4272198985 steps= 3716 RMS= 0.58090E-02 Markov E=    -401.9133330     t=   181164.1
Qu      46523 E=     -401.9133479784 steps=  633 RMS= 0.79953E-03 Markov E=    -401.9133330     t=   181166.5
Qu      46524 E=     -402.5270406151 steps=  937 RMS= 0.68535E-03 Markov E=    -401.9133480     t=   181170.6
Qu      46525 E=     -391.7853044363 steps=  387 RMS= 0.89437E-03 Markov E=    -402.5270406     t=   181171.8
Qu      46526 E=     -390.5271668572 steps=  576 RMS= 0.92740E-03 Markov E=    -402.5270406     t=   181173.9
Qu      46527 E=     -402.5266356549 steps=  470 RMS= 0.93413E-03 Markov E=    -402.5270406     t=   181175.4
Qu      46528 E=     -383.8304030661 steps= 1328 RMS= 0.79740E-03 Markov E=    -402.5266357     t=   181181.3
Qu      46529 E=   161538.5892589519 steps= 4701 RMS= 0.81709E-03 Markov E=    -402.5266357     t=   181206.0
Qu      46530 E=   147616.2169079827 steps= 5635 RMS= 0.72160E-03 Markov E=    -402.5266357     t=   181236.2
Qu      46531 E=     -402.5266473971 steps=  434 RMS= 0.99819E-03 Markov E=    -402.5266357     t=   181237.6
Qu      46532 E=     -402.5266117106 steps=  360 RMS= 0.99400E-03 Markov E=    -402.5266474     t=   181238.6
Qu      46533 E=     -387.4600185795 steps=  808 RMS= 0.99245E-03 Markov E=    -402.5266117     t=   181241.8
Qu      46534 E=     -397.7804037964 steps=  907 RMS= 0.75988E-03 Markov E=    -402.5266117     t=   181245.7
Qu      46535 E=     -392.7299154096 steps=  841 RMS= 0.87493E-03 Markov E=    -402.5266117     t=   181249.3
Qu      46536 E=     -402.4247408416 steps=  501 RMS= 0.99411E-03 Markov E=    -402.5266117     t=   181251.0
Qu      46537 E=     -399.0490026265 steps=  649 RMS= 0.85079E-03 Markov E=    -402.4247408     t=   181253.5
Qu      46538 E=     -377.9497157112 steps=  883 RMS= 0.65510E-03 Markov E=    -402.4247408     t=   181257.3
Qu      46539 E=     -402.6932274839 steps=  377 RMS= 0.89014E-03 Markov E=    -402.4247408     t=   181258.4
Qu      46540 E=     -399.0489594867 steps=  637 RMS= 0.96170E-03 Markov E=    -402.6932275     t=   181260.8
Qu      46541 E=     -402.6932414246 steps=  447 RMS= 0.95590E-03 Markov E=    -402.6932275     t=   181262.3
Qu      46542 E=     -392.3704284576 steps=  659 RMS= 0.68611E-03 Markov E=    -402.6932414     t=   181264.8
Qu      46543 E=     -394.9488662161 steps=  737 RMS= 0.97793E-03 Markov E=    -402.6932414     t=   181267.9
Qu      46544 E=     -399.0492331943 steps=  972 RMS= 0.83152E-03 Markov E=    -402.6932414     t=   181272.1
Qu      46545 E=     -402.6932367128 steps=  325 RMS= 0.80121E-03 Markov E=    -402.6932414     t=   181273.0
Qu      46546 E=     2929.9805459174 steps=  914 RMS= 0.95241E-03 Markov E=    -402.6932367     t=   181276.8
Qu      46547 E=     -393.8722953406 steps=  561 RMS= 0.62297E-03 Markov E=    -402.6932367     t=   181278.8
Qu      46548 E=     -396.4081478846 steps=  576 RMS= 0.99123E-03 Markov E=    -402.6932367     t=   181280.9
Qu      46549 E=     -396.6451882235 steps=  831 RMS= 0.65555E-03 Markov E=    -402.6932367     t=   181284.5
Qu      46550 E=     -390.3428549254 steps=  579 RMS= 0.79689E-03 Markov E=    -402.6932367     t=   181286.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      46551 E=     -392.7084231653 steps= 1030 RMS= 0.62738E-03 Markov E=    -402.6932367     t=   181291.1
Qu      46552 E=     -403.0489634396 steps=  531 RMS= 0.98467E-03 Markov E=    -402.6932367     t=   181293.0
Qu      46553 E=     -395.9437770241 steps=  453 RMS= 0.91927E-03 Markov E=    -403.0489634     t=   181294.4
Qu      46554 E=     -403.0488579753 steps=  762 RMS= 0.99988E-03 Markov E=    -403.0489634     t=   181297.6
Qu      46555 E=     -396.2195022496 steps=  747 RMS= 0.80756E-03 Markov E=    -403.0488580     t=   181300.5
Qu      46556 E=     -384.5894913377 steps=  624 RMS= 0.77613E-03 Markov E=    -403.0488580     t=   181302.8
Qu      46557 E=     -401.1363207959 steps=  673 RMS= 0.94939E-03 Markov E=    -403.0488580     t=   181305.4
Qu      46558 E=     -403.0490697559 steps=  584 RMS= 0.98869E-03 Markov E=    -403.0488580     t=   181307.6
Qu      46559 E=     -399.0382495372 steps=  683 RMS= 0.84546E-03 Markov E=    -403.0490698     t=   181310.3
Qu      46560 E=     -399.7804789712 steps=  838 RMS= 0.87621E-03 Markov E=    -399.0382495     t=   181313.8
Qu      46561 E=     -373.4237430968 steps=  631 RMS= 0.94736E-03 Markov E=    -399.7804790     t=   181316.2
Qu      46562 E=     2966.2766372795 steps=  812 RMS= 0.92822E-03 Markov E=    -399.7804790     t=   181319.6
WARNING - Quench   46563  did not converge
Qu      46563 E=   971902.9521704058 steps=10000 RMS=  3.4694     Markov E=    -399.7804790     t=   181373.1
Qu      46564 E=     -396.9519044138 steps=  549 RMS= 0.95296E-03 Markov E=    -399.7804790     t=   181375.1
Qu      46565 E=     -394.0942945890 steps=  692 RMS= 0.95131E-03 Markov E=    -399.7804790     t=   181377.8
Qu      46566 E=     -397.2589099678 steps=  481 RMS= 0.90994E-03 Markov E=    -399.7804790     t=   181379.4
Qu      46567 E=     -397.3456223182 steps=  394 RMS= 0.92605E-03 Markov E=    -399.7804790     t=   181380.6
Qu      46568 E=     -392.9926153857 steps=  684 RMS= 0.95466E-03 Markov E=    -399.7804790     t=   181383.3
Qu      46569 E=     -399.7803641256 steps=  579 RMS= 0.81758E-03 Markov E=    -399.7804790     t=   181385.4
Qu      46570 E=     -399.8731065323 steps=  715 RMS= 0.95485E-03 Markov E=    -399.7803641     t=   181388.2
Qu      46571 E=     -399.7803324217 steps=  354 RMS= 0.89696E-03 Markov E=    -399.8731065     t=   181389.2
Qu      46572 E=     -394.0508618328 steps=  857 RMS= 0.97840E-03 Markov E=    -399.7803324     t=   181392.9
Qu      46573 E=     -397.2589631690 steps=  533 RMS= 0.72885E-03 Markov E=    -399.7803324     t=   181394.8
Qu      46574 E=     -399.6112439771 steps=  695 RMS= 0.97187E-03 Markov E=    -399.7803324     t=   181397.6
Qu      46575 E=     -400.9355116001 steps=  735 RMS= 0.91758E-03 Markov E=    -399.6112440     t=   181400.5
Qu      46576 E=     -397.4638455334 steps=  686 RMS= 0.52280E-03 Markov E=    -400.9355116     t=   181403.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46577  did not converge
Qu      46577 E=   418579.8955484869 steps= 8320 RMS= 0.59456E-02 Markov E=    -400.9355116     t=   181449.5
Qu      46578 E=     -399.7257873452 steps=  449 RMS= 0.96237E-03 Markov E=    -400.9355116     t=   181450.9
Qu      46579 E=     -402.7637221374 steps=  405 RMS= 0.94001E-03 Markov E=    -400.9355116     t=   181452.2
Qu      46580 E=     -400.5363880445 steps=  370 RMS= 0.97291E-03 Markov E=    -402.7637221     t=   181453.2
Qu      46581 E=     -394.5580443595 steps=  846 RMS= 0.63016E-03 Markov E=    -402.7637221     t=   181456.8
Qu      46582 E=     -400.5363709643 steps=  447 RMS= 0.99874E-03 Markov E=    -402.7637221     t=   181458.3
Qu      46583 E=     -400.5363872359 steps=  529 RMS= 0.88822E-03 Markov E=    -402.7637221     t=   181460.2
Qu      46584 E=     -390.0575184812 steps=  860 RMS= 0.97050E-03 Markov E=    -402.7637221     t=   181463.7
Qu      46585 E=     -395.8435791953 steps=  665 RMS= 0.83209E-03 Markov E=    -402.7637221     t=   181466.3
Qu      46586 E=     -395.9650290793 steps=  509 RMS= 0.96758E-03 Markov E=    -402.7637221     t=   181468.1
Qu      46587 E=     -391.3176079521 steps=  514 RMS= 0.97138E-03 Markov E=    -402.7637221     t=   181469.8
Qu      46588 E=     -400.5363939924 steps=  883 RMS= 0.78238E-03 Markov E=    -402.7637221     t=   181473.6
Qu      46589 E=     -396.0925567427 steps=  463 RMS= 0.98582E-03 Markov E=    -402.7637221     t=   181475.1
Qu      46590 E=     -394.7764725023 steps=  476 RMS= 0.90517E-03 Markov E=    -402.7637221     t=   181476.7
Qu      46591 E=     2968.4690154282 steps=  838 RMS= 0.91313E-03 Markov E=    -402.7637221     t=   181480.3
Qu      46592 E=     -402.7637707722 steps=  361 RMS= 0.80515E-03 Markov E=    -402.7637221     t=   181481.3
Qu      46593 E=     -397.5825674353 steps=  790 RMS= 0.95008E-03 Markov E=    -402.7637708     t=   181484.6
Qu      46594 E=     -398.0110156523 steps=  620 RMS= 0.92935E-03 Markov E=    -402.7637708     t=   181487.0
Qu      46595 E=     -402.7637591899 steps=  344 RMS= 0.85361E-03 Markov E=    -402.7637708     t=   181487.9
Qu      46596 E=     -394.4301933852 steps=  547 RMS= 0.85098E-03 Markov E=    -402.7637592     t=   181489.9
Qu      46597 E=     -392.4809258849 steps=  898 RMS= 0.83159E-03 Markov E=    -402.7637592     t=   181493.8
Qu      46598 E=     -402.7637542034 steps=  418 RMS= 0.92512E-03 Markov E=    -402.7637592     t=   181495.1
Qu      46599 E=     -394.1546408085 steps=  561 RMS= 0.92749E-03 Markov E=    -402.7637542     t=   181497.1
Qu      46600 E=     -396.7806242183 steps=  537 RMS= 0.85376E-03 Markov E=    -402.7637542     t=   181499.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      46601 E=     -400.5368690557 steps=  673 RMS= 0.93109E-03 Markov E=    -402.7637542     t=   181501.7
Qu      46602 E=     -400.5363667936 steps=  387 RMS= 0.95537E-03 Markov E=    -402.7637542     t=   181502.9
Qu      46603 E=     -400.5363758812 steps=  602 RMS= 0.98191E-03 Markov E=    -402.7637542     t=   181505.2
Qu      46604 E=     -391.0589619684 steps=  858 RMS= 0.68642E-03 Markov E=    -400.5363759     t=   181508.9
Qu      46605 E=     -402.9049695348 steps=  403 RMS= 0.92063E-03 Markov E=    -400.5363759     t=   181510.1
Qu      46606 E=     -402.9049715983 steps=  349 RMS= 0.87047E-03 Markov E=    -402.9049695     t=   181511.1
Qu      46607 E=     -393.6052944554 steps=  475 RMS= 0.96845E-03 Markov E=    -402.9049716     t=   181512.7
Qu      46608 E=     -395.5960968534 steps=  381 RMS= 0.92750E-03 Markov E=    -402.9049716     t=   181513.8
Qu      46609 E=     2084.4713329158 steps=  457 RMS= 0.88427E-03 Markov E=    -402.9049716     t=   181515.3
Qu      46610 E=     -396.0488571558 steps=  724 RMS= 0.75440E-03 Markov E=    -402.9049716     t=   181518.2
Qu      46611 E=     -399.1266492588 steps=  445 RMS= 0.89150E-03 Markov E=    -402.9049716     t=   181519.6
Qu      46612 E=     -381.3100368537 steps=  802 RMS= 0.91501E-03 Markov E=    -402.9049716     t=   181522.9
Qu      46613 E=     -387.0933213744 steps=  606 RMS= 0.94083E-03 Markov E=    -402.9049716     t=   181525.2
Qu      46614 E=     -399.6966012101 steps=  662 RMS= 0.87506E-03 Markov E=    -402.9049716     t=   181527.8
Qu      46615 E=     2095.8905298053 steps=  735 RMS= 0.89866E-03 Markov E=    -402.9049716     t=   181530.7
Qu      46616 E=     -402.9049546721 steps=  377 RMS= 0.98561E-03 Markov E=    -402.9049716     t=   181531.9
Qu      46617 E=     -393.7833160325 steps=  581 RMS= 0.87555E-03 Markov E=    -402.9049547     t=   181534.0
Qu      46618 E=     -402.9049409056 steps=  420 RMS= 0.96078E-03 Markov E=    -402.9049547     t=   181535.3
Qu      46619 E=     -395.2600465353 steps=  463 RMS= 0.78012E-03 Markov E=    -402.9049409     t=   181536.9
Qu      46620 E=     -402.9049840775 steps=  450 RMS= 0.83113E-03 Markov E=    -402.9049409     t=   181538.3
Qu      46621 E=     -397.8904480399 steps=  615 RMS= 0.90266E-03 Markov E=    -402.9049841     t=   181540.7
Qu      46622 E=     -402.9049739473 steps=  368 RMS= 0.97106E-03 Markov E=    -402.9049841     t=   181541.7
Qu      46623 E=     -402.9049601658 steps=  359 RMS= 0.78866E-03 Markov E=    -402.9049739     t=   181542.8
Qu      46624 E=     -387.2793531171 steps=  708 RMS= 0.70335E-03 Markov E=    -402.9049602     t=   181545.6
Qu      46625 E=     -392.6963623525 steps=  640 RMS= 0.85766E-03 Markov E=    -402.9049602     t=   181548.1
Qu      46626 E=     -399.6966320623 steps=  374 RMS= 0.95096E-03 Markov E=    -402.9049602     t=   181549.2
Qu      46627 E=     -393.1096085353 steps=  652 RMS= 0.73045E-03 Markov E=    -402.9049602     t=   181551.7
Qu      46628 E=     -394.1219377705 steps=  611 RMS= 0.97205E-03 Markov E=    -402.9049602     t=   181554.1
Qu      46629 E=     -394.8222512438 steps=  724 RMS= 0.75860E-03 Markov E=    -402.9049602     t=   181556.9
Qu      46630 E=     -386.8095899311 steps=  987 RMS= 0.82913E-03 Markov E=    -402.9049602     t=   181561.0
Qu      46631 E=     -402.9049694104 steps=  359 RMS= 0.95883E-03 Markov E=    -402.9049602     t=   181562.0
Qu      46632 E=     -399.6966399662 steps=  502 RMS= 0.79319E-03 Markov E=    -402.9049694     t=   181563.7
Qu      46633 E=     2934.3636529081 steps=  774 RMS= 0.68408E-03 Markov E=    -402.9049694     t=   181566.9
Qu      46634 E=     -382.2908142192 steps=  500 RMS= 0.84274E-03 Markov E=    -402.9049694     t=   181568.6
Qu      46635 E=     -394.2724603862 steps=  458 RMS= 0.89777E-03 Markov E=    -402.9049694     t=   181570.0
Qu      46636 E=     -402.9049770050 steps=  385 RMS= 0.98532E-03 Markov E=    -402.9049694     t=   181571.2
Qu      46637 E=     -403.4611669551 steps=  477 RMS= 0.83266E-03 Markov E=    -402.9049770     t=   181572.8
Qu      46638 E=     -403.4611798304 steps=  641 RMS= 0.98709E-03 Markov E=    -403.4611670     t=   181575.2
Qu      46639 E=     -395.7738308153 steps=  702 RMS= 0.91992E-03 Markov E=    -403.4611798     t=   181578.0
Qu      46640 E=     -396.9786074896 steps=  574 RMS= 0.82609E-03 Markov E=    -403.4611798     t=   181580.2
Qu      46641 E=     -394.3704085594 steps=  854 RMS= 0.92342E-03 Markov E=    -403.4611798     t=   181583.7
Qu      46642 E=     -384.3625536834 steps=  483 RMS= 0.91313E-03 Markov E=    -403.4611798     t=   181585.3
Qu      46643 E=     -403.4611562795 steps=  391 RMS= 0.92005E-03 Markov E=    -403.4611798     t=   181586.4
Qu      46644 E=     -397.0199958523 steps=  745 RMS= 0.93436E-03 Markov E=    -403.4611563     t=   181589.4
Qu      46645 E=     -396.3450900923 steps=  429 RMS= 0.94407E-03 Markov E=    -403.4611563     t=   181590.8
Qu      46646 E=     -399.2658756657 steps=  508 RMS= 0.89391E-03 Markov E=    -403.4611563     t=   181592.5
Qu      46647 E=     -403.4611740203 steps=  579 RMS= 0.91757E-03 Markov E=    -403.4611563     t=   181594.7
Qu      46648 E=     -391.3575623793 steps= 1013 RMS= 0.90731E-03 Markov E=    -403.4611740     t=   181599.0
Qu      46649 E=     -399.2658516805 steps=  415 RMS= 0.94361E-03 Markov E=    -403.4611740     t=   181600.3
Qu      46650 E=     -388.9673669319 steps=  834 RMS= 0.95074E-03 Markov E=    -403.4611740     t=   181603.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      46651 E=     -388.7956677722 steps=  717 RMS= 0.95612E-03 Markov E=    -403.4611740     t=   181606.5
Qu      46652 E=     -403.4611749771 steps=  352 RMS= 0.72569E-03 Markov E=    -403.4611740     t=   181607.5
Qu      46653 E=     -396.6030138567 steps=  438 RMS= 0.70792E-03 Markov E=    -403.4611750     t=   181608.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46654  did not converge
Qu      46654 E=   418585.0355210743 steps= 7496 RMS= 0.52515E-02 Markov E=    -403.4611750     t=   181649.4
Qu      46655 E=     -382.3237420903 steps=  773 RMS= 0.97176E-03 Markov E=    -403.4611750     t=   181652.5
Qu      46656 E=     2082.6030162013 steps=  514 RMS= 0.92395E-03 Markov E=    -403.4611750     t=   181654.3
Qu      46657 E=     -388.9699634253 steps=  751 RMS= 0.98450E-03 Markov E=    -403.4611750     t=   181657.3
Qu      46658 E=     -399.2658621652 steps=  408 RMS= 0.92874E-03 Markov E=    -403.4611750     t=   181658.5
Qu      46659 E=     -401.1239777311 steps=  634 RMS= 0.88525E-03 Markov E=    -403.4611750     t=   181660.9
Qu      46660 E=     -403.4611372476 steps=  291 RMS= 0.82831E-03 Markov E=    -403.4611750     t=   181661.7
Qu      46661 E=     -399.2658547414 steps=  691 RMS= 0.97173E-03 Markov E=    -403.4611372     t=   181664.4
Qu      46662 E=     -391.8409267459 steps=  872 RMS= 0.52325E-03 Markov E=    -403.4611372     t=   181668.1
Qu      46663 E=     -403.4704737558 steps=  686 RMS= 0.67931E-03 Markov E=    -403.4611372     t=   181670.7
Qu      46664 E=     -403.4611648402 steps=  773 RMS= 0.91698E-03 Markov E=    -403.4704738     t=   181673.9
Qu      46665 E=     -387.6051655499 steps=  498 RMS= 0.96204E-03 Markov E=    -403.4611648     t=   181675.6
Qu      46666 E=     -396.5033478893 steps=  733 RMS= 0.98120E-03 Markov E=    -403.4611648     t=   181678.5
Qu      46667 E=     -403.4611646127 steps=  339 RMS= 0.74248E-03 Markov E=    -403.4611648     t=   181679.5
Qu      46668 E=     -399.2658734317 steps=  755 RMS= 0.89415E-03 Markov E=    -403.4611646     t=   181682.5
Qu      46669 E=     -399.2658536370 steps=  418 RMS= 0.99693E-03 Markov E=    -403.4611646     t=   181683.8
Qu      46670 E=     -386.4140893782 steps=  719 RMS= 0.94884E-03 Markov E=    -399.2658536     t=   181686.7
Qu      46671 E=     -403.4611793407 steps=  410 RMS= 0.87853E-03 Markov E=    -399.2658536     t=   181687.9
Qu      46672 E=     -392.7843774895 steps=  784 RMS= 0.87338E-03 Markov E=    -403.4611793     t=   181691.2
Qu      46673 E=     -403.4611436756 steps=  301 RMS= 0.84113E-03 Markov E=    -403.4611793     t=   181692.0
Qu      46674 E=   160035.5136615319 steps= 3877 RMS= 0.97902E-03 Markov E=    -403.4611437     t=   181712.6
Qu      46675 E=     -386.1448771390 steps=  716 RMS= 0.90249E-03 Markov E=    -403.4611437     t=   181715.5
Qu      46676 E=     -396.5033581401 steps=  638 RMS= 0.95717E-03 Markov E=    -403.4611437     t=   181718.0
Qu      46677 E=     -390.6351583967 steps=  663 RMS= 0.76744E-03 Markov E=    -403.4611437     t=   181720.6
Qu      46678 E=     -388.9830732425 steps=  677 RMS= 0.95620E-03 Markov E=    -403.4611437     t=   181723.3
Qu      46679 E=     -403.4611841344 steps=  531 RMS= 0.99165E-03 Markov E=    -403.4611437     t=   181725.2
Qu      46680 E=     -387.6997366459 steps=  604 RMS= 0.86987E-03 Markov E=    -403.4611841     t=   181727.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46681  did not converge
Qu      46681 E=   418139.6299805588 steps= 8137 RMS= 0.15812E-02 Markov E=    -403.4611841     t=   181771.9
Qu      46682 E=     -399.3047989912 steps=  696 RMS= 0.93375E-03 Markov E=    -403.4611841     t=   181774.6
Qu      46683 E=     -396.5033742317 steps=  629 RMS= 0.85682E-03 Markov E=    -403.4611841     t=   181777.0
Qu      46684 E=     -404.6346343682 steps=  352 RMS= 0.84559E-03 Markov E=    -403.4611841     t=   181778.0
Qu      46685 E=     -391.3575539349 steps=  893 RMS= 0.95467E-03 Markov E=    -404.6346344     t=   181781.8
Qu      46686 E=     -374.6105293653 steps=  603 RMS= 0.85218E-03 Markov E=    -404.6346344     t=   181784.1
Qu      46687 E=     -396.8122183976 steps=  655 RMS= 0.99491E-03 Markov E=    -404.6346344     t=   181786.7
Qu      46688 E=     -404.6346515474 steps=  339 RMS= 0.93229E-03 Markov E=    -404.6346344     t=   181787.6
Qu      46689 E=     -398.4204284881 steps=  444 RMS= 0.81174E-03 Markov E=    -404.6346515     t=   181789.0
Qu      46690 E=     -399.7012157890 steps=  541 RMS= 0.95232E-03 Markov E=    -404.6346515     t=   181791.0
Qu      46691 E=     -389.3964491145 steps=  776 RMS= 0.96317E-03 Markov E=    -404.6346515     t=   181794.1
Qu      46692 E=     -400.1787920283 steps=  482 RMS= 0.95973E-03 Markov E=    -404.6346515     t=   181795.7
Qu      46693 E=     -399.7012214098 steps=  515 RMS= 0.85842E-03 Markov E=    -404.6346515     t=   181797.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46694  did not converge
Qu      46694 E=   609780.1055089913 steps= 7890 RMS= 0.13172E-01 Markov E=    -404.6346515     t=   181840.7
Qu      46695 E=     -404.6346531550 steps=  444 RMS= 0.90710E-03 Markov E=    -404.6346515     t=   181842.1
Qu      46696 E=     -380.6897045623 steps=  878 RMS= 0.70152E-03 Markov E=    -404.6346532     t=   181845.9
Qu      46697 E=     -389.5589766796 steps=  509 RMS= 0.80894E-03 Markov E=    -404.6346532     t=   181847.6
Qu      46698 E=     -396.2121234713 steps=  897 RMS= 0.94469E-03 Markov E=    -404.6346532     t=   181851.4
Qu      46699 E=     -394.2852389475 steps=  473 RMS= 0.89743E-03 Markov E=    -404.6346532     t=   181853.0
Qu      46700 E=     -404.6346363511 steps=  360 RMS= 0.70499E-03 Markov E=    -404.6346532     t=   181854.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      46701 E=     -393.6790462207 steps=  750 RMS= 0.81240E-03 Markov E=    -404.6346364     t=   181857.1
Qu      46702 E=     -396.8108587674 steps=  579 RMS= 0.94911E-03 Markov E=    -404.6346364     t=   181859.2
Qu      46703 E=     -396.4285944708 steps=  584 RMS= 0.98485E-03 Markov E=    -404.6346364     t=   181861.4
Qu      46704 E=     -396.8109949039 steps=  769 RMS= 0.66995E-03 Markov E=    -404.6346364     t=   181864.5
Qu      46705 E=     -398.5761034409 steps=  407 RMS= 0.90763E-03 Markov E=    -404.6346364     t=   181865.8
Qu      46706 E=     -387.5562706332 steps= 1029 RMS= 0.89472E-03 Markov E=    -404.6346364     t=   181870.1
Qu      46707 E=     -396.5033659354 steps=  596 RMS= 0.93574E-03 Markov E=    -404.6346364     t=   181872.3
Qu      46708 E=     -392.5489253941 steps=  754 RMS= 0.94655E-03 Markov E=    -404.6346364     t=   181875.4
Qu      46709 E=     -379.4690731829 steps=  674 RMS= 0.93727E-03 Markov E=    -404.6346364     t=   181878.0
Qu      46710 E=     -391.3575627623 steps=  730 RMS= 0.87827E-03 Markov E=    -404.6346364     t=   181880.9
Qu      46711 E=     -342.3344450523 steps=  502 RMS= 0.80462E-03 Markov E=    -404.6346364     t=   181882.6
Qu      46712 E=     -395.7094402782 steps=  520 RMS= 0.80304E-03 Markov E=    -404.6346364     t=   181884.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46713  did not converge
Qu      46713 E=  1644856.1628659960 steps= 9581 RMS= 0.14619E-01 Markov E=    -404.6346364     t=   181936.6
Qu      46714 E=     -389.3077055547 steps=  658 RMS= 0.98678E-03 Markov E=    -404.6346364     t=   181939.1
WARNING - Quench   46715  did not converge
Qu      46715 E=  1644850.2067494660 steps=10000 RMS= 0.33137E-01 Markov E=    -404.6346364     t=   181993.8
Qu      46716 E=     -404.6346469134 steps=  403 RMS= 0.84145E-03 Markov E=    -404.6346364     t=   181995.0
Qu      46717 E=     -390.9788076826 steps=  730 RMS= 0.86226E-03 Markov E=    -404.6346469     t=   181997.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46718  did not converge
Qu      46718 E=     1138.2740656442 steps=  107 RMS=  7548.2     Markov E=    -404.6346469     t=   181998.9
TRP   4 in SEG  1 has failed the amide bond check with angle60.007 IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      46719 E=     3281.8641518755 steps=  889 RMS= 0.83934E-03 Markov E=    -404.6346469     t=   182002.6
Qu      46720 E=     -389.8031987396 steps=  662 RMS= 0.82698E-03 Markov E=    -404.6346469     t=   182005.2
Qu      46721 E=     -404.6346599696 steps=  482 RMS= 0.51406E-03 Markov E=    -404.6346469     t=   182006.8
Qu      46722 E=     -404.6346173381 steps=  351 RMS= 0.84363E-03 Markov E=    -404.6346600     t=   182007.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46723  did not converge
Qu      46723 E=   557874.7141158053 steps= 6375 RMS= 0.46507E-02 Markov E=    -404.6346173     t=   182042.4
Qu      46724 E=     -395.8333160967 steps=  454 RMS= 0.79853E-03 Markov E=    -404.6346173     t=   182043.9
Qu      46725 E=     -397.3260018940 steps=  462 RMS= 0.92428E-03 Markov E=    -404.6346173     t=   182045.4
Qu      46726 E=     -386.6140755828 steps=  629 RMS= 0.82214E-03 Markov E=    -404.6346173     t=   182047.9
Qu      46727 E=     -391.0499515927 steps=  770 RMS= 0.97268E-03 Markov E=    -404.6346173     t=   182051.1
Qu      46728 E=     -393.8930708454 steps=  992 RMS= 0.71415E-03 Markov E=    -404.6346173     t=   182055.3
Qu      46729 E=     2105.7645278790 steps=  735 RMS= 0.81073E-03 Markov E=    -404.6346173     t=   182058.3
Qu      46730 E=     -396.2767622798 steps=  611 RMS= 0.88217E-03 Markov E=    -404.6346173     t=   182060.6
Qu      46731 E=     -404.6346274618 steps=  413 RMS= 0.99753E-03 Markov E=    -404.6346173     t=   182061.9
Qu      46732 E=     -404.6346431967 steps=  379 RMS= 0.69251E-03 Markov E=    -404.6346275     t=   182063.0
Qu      46733 E=     -394.1211068750 steps=  599 RMS= 0.69731E-03 Markov E=    -404.6346432     t=   182065.3
Qu      46734 E=     -400.1788038252 steps=  463 RMS= 0.90648E-03 Markov E=    -404.6346432     t=   182066.8
Qu      46735 E=     -404.6346410270 steps=  406 RMS= 0.89347E-03 Markov E=    -404.6346432     t=   182068.1
Qu      46736 E=     -396.8107973973 steps=  748 RMS= 0.52371E-03 Markov E=    -404.6346410     t=   182071.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46737  did not converge
Qu      46737 E=   418583.2246618870 steps= 6675 RMS= 0.68407E-02 Markov E=    -404.6346410     t=   182107.9
Qu      46738 E=     -400.1788137796 steps=  391 RMS= 0.98968E-03 Markov E=    -404.6346410     t=   182109.1
Qu      46739 E=     -396.8107691651 steps=  493 RMS= 0.99761E-03 Markov E=    -404.6346410     t=   182110.8
Qu      46740 E=     -392.5376023435 steps=  519 RMS= 0.94803E-03 Markov E=    -404.6346410     t=   182112.5
Qu      46741 E=     -390.8352596372 steps=  773 RMS= 0.66361E-03 Markov E=    -404.6346410     t=   182115.7
Qu      46742 E=     -394.3886306622 steps=  408 RMS= 0.97001E-03 Markov E=    -404.6346410     t=   182117.0
Qu      46743 E=     -391.3594058738 steps=  867 RMS= 0.92723E-03 Markov E=    -404.6346410     t=   182120.7
Qu      46744 E=     -378.7792383665 steps=  662 RMS= 0.99892E-03 Markov E=    -404.6346410     t=   182123.2
Qu      46745 E=     -396.8108447146 steps=  679 RMS= 0.69317E-03 Markov E=    -404.6346410     t=   182125.9
Qu      46746 E=     -404.6346514606 steps=  354 RMS= 0.78896E-03 Markov E=    -404.6346410     t=   182126.9
Qu      46747 E=     -404.6346552018 steps=  444 RMS= 0.91066E-03 Markov E=    -404.6346515     t=   182128.3
Qu      46748 E=     -394.4760180022 steps=  388 RMS= 0.78642E-03 Markov E=    -404.6346552     t=   182129.5
Qu      46749 E=     -399.7012158539 steps=  471 RMS= 0.96549E-03 Markov E=    -404.6346552     t=   182131.0
Qu      46750 E=     -392.5376978466 steps=  647 RMS= 0.60802E-03 Markov E=    -404.6346552     t=   182133.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      46751 E=     -400.1788147376 steps=  425 RMS= 0.79220E-03 Markov E=    -404.6346552     t=   182134.8
Qu      46752 E=     -397.0200174007 steps=  484 RMS= 0.68122E-03 Markov E=    -404.6346552     t=   182136.5
Qu      46753 E=     -404.6346212528 steps=  324 RMS= 0.93109E-03 Markov E=    -404.6346552     t=   182137.3
Qu      46754 E=     -400.1787756117 steps=  373 RMS= 0.99105E-03 Markov E=    -404.6346213     t=   182138.4
Qu      46755 E=     -404.6345920276 steps=  461 RMS= 0.75124E-03 Markov E=    -404.6346213     t=   182140.0
Qu      46756 E=     -391.3575055643 steps=  705 RMS= 0.91772E-03 Markov E=    -404.6345920     t=   182142.8
Qu      46757 E=     -400.6323544773 steps=  559 RMS= 0.95394E-03 Markov E=    -404.6345920     t=   182144.8
Qu      46758 E=     -402.0516304265 steps=  423 RMS= 0.93958E-03 Markov E=    -400.6323545     t=   182146.1
Qu      46759 E=     -403.6229996737 steps=  407 RMS= 0.87586E-03 Markov E=    -402.0516304     t=   182147.4
Qu      46760 E=     -397.7541330539 steps=  886 RMS= 0.89697E-03 Markov E=    -403.6229997     t=   182151.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46761  did not converge
Qu      46761 E=     -388.7105403459 steps=  993 RMS= 0.11038E-01 Markov E=    -403.6229997     t=   182155.7
Qu      46762 E=     -403.6230023271 steps=  380 RMS= 0.80350E-03 Markov E=    -403.6229997     t=   182156.8
Qu      46763 E=     -395.6339197133 steps=  613 RMS= 0.94813E-03 Markov E=    -403.6230023     t=   182159.1
Qu      46764 E=     -403.6230111728 steps=  302 RMS= 0.98292E-03 Markov E=    -403.6230023     t=   182159.9
Qu      46765 E=     -403.6230281078 steps=  379 RMS= 0.89055E-03 Markov E=    -403.6230112     t=   182161.0
Qu      46766 E=     -399.1542653079 steps=  424 RMS= 0.97417E-03 Markov E=    -403.6230281     t=   182162.4
Qu      46767 E=     -403.6230363385 steps=  497 RMS= 0.98661E-03 Markov E=    -403.6230281     t=   182164.1
Qu      46768 E=     -391.7021755222 steps=  412 RMS= 0.94777E-03 Markov E=    -403.6230363     t=   182165.3
Qu      46769 E=     -403.6230283103 steps=  395 RMS= 0.85573E-03 Markov E=    -403.6230363     t=   182166.5
Qu      46770 E=     -393.8004797197 steps=  622 RMS= 0.80387E-03 Markov E=    -403.6230283     t=   182168.9
Qu      46771 E=     -395.6339214829 steps=  470 RMS= 0.95166E-03 Markov E=    -403.6230283     t=   182170.5
Qu      46772 E=     -394.6551204228 steps=  709 RMS= 0.83546E-03 Markov E=    -403.6230283     t=   182173.3
WARNING - Quench   46773  did not converge
Qu      46773 E=  1644854.4547306320 steps=10000 RMS=  3.6333     Markov E=    -403.6230283     t=   182227.8
Qu      46774 E=     -403.6230376520 steps=  397 RMS= 0.94635E-03 Markov E=    -403.6230283     t=   182229.0
Qu      46775 E=     -390.3149784412 steps=  739 RMS= 0.96557E-03 Markov E=    -403.6230377     t=   182232.1
Qu      46776 E=     -403.6230129887 steps=  343 RMS= 0.98345E-03 Markov E=    -403.6230377     t=   182233.0
WARNING - Quench   46777  did not converge
Qu      46777 E=   919935.2478232677 steps=10000 RMS= 0.74610     Markov E=    -403.6230130     t=   182287.0
Qu      46778 E=     -403.6229701098 steps=  446 RMS= 0.96276E-03 Markov E=    -403.6230130     t=   182288.4
Qu      46779 E=     -388.3593581510 steps=  526 RMS= 0.93569E-03 Markov E=    -403.6229701     t=   182290.3
Qu      46780 E=     -395.6819884082 steps=  758 RMS= 0.96871E-03 Markov E=    -403.6229701     t=   182293.4
Qu      46781 E=     -403.6230212776 steps=  335 RMS= 0.95004E-03 Markov E=    -403.6229701     t=   182294.3
Qu      46782 E=     -393.5406768377 steps=  389 RMS= 0.92827E-03 Markov E=    -403.6230213     t=   182295.4
Qu      46783 E=     -393.4703495198 steps=  453 RMS= 0.97746E-03 Markov E=    -403.6230213     t=   182296.9
Qu      46784 E=     -398.5430224660 steps=  581 RMS= 0.98009E-03 Markov E=    -403.6230213     t=   182299.1
Qu      46785 E=     -403.6230288929 steps=  410 RMS= 0.97991E-03 Markov E=    -403.6230213     t=   182300.3
Qu      46786 E=     -395.7806552792 steps=  512 RMS= 0.75609E-03 Markov E=    -403.6230289     t=   182302.1
WARNING - Quench   46787  did not converge
Qu      46787 E=   971361.8303807310 steps=10000 RMS= 0.19595     Markov E=    -403.6230289     t=   182357.2
Qu      46788 E=     -393.8004104215 steps=  528 RMS= 0.97568E-03 Markov E=    -403.6230289     t=   182359.0
Qu      46789 E=     -395.7274116605 steps=  636 RMS= 0.96433E-03 Markov E=    -403.6230289     t=   182361.5
Qu      46790 E=     -402.0516099850 steps=  340 RMS= 0.97886E-03 Markov E=    -403.6230289     t=   182362.5
Qu      46791 E=     -403.6230443124 steps=  483 RMS= 0.93188E-03 Markov E=    -402.0516100     t=   182364.1
Qu      46792 E=     -402.5514321594 steps=  372 RMS= 0.97483E-03 Markov E=    -403.6230443     t=   182365.2
Qu      46793 E=     -404.1809251029 steps=  644 RMS= 0.94883E-03 Markov E=    -402.5514322     t=   182367.9
Qu      46794 E=     -390.7957292277 steps=  611 RMS= 0.97663E-03 Markov E=    -404.1809251     t=   182370.3
Qu      46795 E=     -382.1910958999 steps=  942 RMS= 0.76758E-03 Markov E=    -404.1809251     t=   182374.4
Qu      46796 E=     -394.6631822089 steps=  488 RMS= 0.98026E-03 Markov E=    -404.1809251     t=   182376.1
Qu      46797 E=     -401.5637575694 steps=  409 RMS= 0.99705E-03 Markov E=    -404.1809251     t=   182377.4
Qu      46798 E=     -401.7838814229 steps=  567 RMS= 0.92226E-03 Markov E=    -401.5637576     t=   182379.6
Qu      46799 E=     -401.7853826759 steps=  693 RMS= 0.78085E-03 Markov E=    -401.7838814     t=   182382.4
Qu      46800 E=     -401.7886361403 steps=  474 RMS= 0.78345E-03 Markov E=    -401.7853827     t=   182384.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      46801 E=     -404.3867838748 steps=  980 RMS= 0.93672E-03 Markov E=    -401.7886361     t=   182388.5
Qu      46802 E=     2093.3304191592 steps=  645 RMS= 0.89709E-03 Markov E=    -404.3867839     t=   182391.1
Qu      46803 E=     -403.9027798751 steps=  636 RMS= 0.69474E-03 Markov E=    -404.3867839     t=   182393.7
Qu      46804 E=     -399.4048245195 steps=  736 RMS= 0.72948E-03 Markov E=    -403.9027799     t=   182396.8
Qu      46805 E=     -403.9027502233 steps=  370 RMS= 0.84858E-03 Markov E=    -403.9027799     t=   182397.9
Qu      46806 E=     -393.2118128274 steps=  734 RMS= 0.90128E-03 Markov E=    -403.9027502     t=   182400.9
Qu      46807 E=     -403.9027303432 steps=  410 RMS= 0.95464E-03 Markov E=    -403.9027502     t=   182402.2
Qu      46808 E=     -397.7447791381 steps=  435 RMS= 0.99839E-03 Markov E=    -403.9027303     t=   182403.6
Qu      46809 E=     -390.5420361247 steps=  643 RMS= 0.65947E-03 Markov E=    -403.9027303     t=   182406.1
Qu      46810 E=     -395.4836997116 steps=  518 RMS= 0.97701E-03 Markov E=    -403.9027303     t=   182408.0
Qu      46811 E=     2943.9056414015 steps=  948 RMS= 0.82612E-03 Markov E=    -403.9027303     t=   182412.1
Qu      46812 E=     -385.4261238105 steps=  676 RMS= 0.84644E-03 Markov E=    -403.9027303     t=   182414.8
Qu      46813 E=     -391.6302123800 steps=  751 RMS= 0.78328E-03 Markov E=    -403.9027303     t=   182418.0
Qu      46814 E=     -395.4837305022 steps=  479 RMS= 0.97574E-03 Markov E=    -403.9027303     t=   182419.6
Qu      46815 E=     -388.5273656402 steps=  484 RMS= 0.82740E-03 Markov E=    -403.9027303     t=   182421.2
Qu      46816 E=     -403.9027549591 steps=  440 RMS= 0.92916E-03 Markov E=    -403.9027303     t=   182422.7
Qu      46817 E=     -405.6314601657 steps=  695 RMS= 0.90203E-03 Markov E=    -403.9027550     t=   182425.4
Qu      46818 E=     -397.2731174917 steps=  734 RMS= 0.86714E-03 Markov E=    -405.6314602     t=   182428.3
Qu      46819 E=     -387.8259710690 steps=  622 RMS= 0.80753E-03 Markov E=    -405.6314602     t=   182430.6
Qu      46820 E=     -393.9447985422 steps=  455 RMS= 0.80864E-03 Markov E=    -405.6314602     t=   182432.1
Qu      46821 E=     -405.4331848977 steps=  490 RMS= 0.95393E-03 Markov E=    -405.6314602     t=   182433.7
Qu      46822 E=     -393.6757869806 steps=  793 RMS= 0.98308E-03 Markov E=    -405.4331849     t=   182437.0
Qu      46823 E=     -391.3753903106 steps=  766 RMS= 0.90298E-03 Markov E=    -405.4331849     t=   182440.1
Qu      46824 E=     -397.0723411223 steps=  652 RMS= 0.86752E-03 Markov E=    -405.4331849     t=   182442.6
Qu      46825 E=     -397.0790552466 steps=  488 RMS= 0.73620E-03 Markov E=    -405.4331849     t=   182444.3
Qu      46826 E=     -405.4331720497 steps=  674 RMS= 0.89332E-03 Markov E=    -405.4331849     t=   182447.0
Qu      46827 E=     -404.1239596826 steps=  373 RMS= 0.94205E-03 Markov E=    -405.4331720     t=   182448.1
Qu      46828 E=     -405.4331836121 steps=  668 RMS= 0.83861E-03 Markov E=    -405.4331720     t=   182450.7
Qu      46829 E=   147631.5894272617 steps= 3987 RMS= 0.95466E-03 Markov E=    -405.4331836     t=   182472.4
Qu      46830 E=     -397.0790570413 steps=  472 RMS= 0.95911E-03 Markov E=    -405.4331836     t=   182473.9
Qu      46831 E=     -405.4331655109 steps=  361 RMS= 0.99970E-03 Markov E=    -405.4331836     t=   182475.0
Qu      46832 E=     -395.5630818840 steps=  606 RMS= 0.87681E-03 Markov E=    -405.4331655     t=   182477.3
Qu      46833 E=     -405.4331732560 steps=  391 RMS= 0.75907E-03 Markov E=    -405.4331655     t=   182478.4
Qu      46834 E=     -401.2094937862 steps=  435 RMS= 0.90717E-03 Markov E=    -405.4331733     t=   182479.8
Qu      46835 E=     -405.4332013169 steps=  499 RMS= 0.99655E-03 Markov E=    -405.4331733     t=   182481.5
Qu      46836 E=     -395.5711492956 steps=  543 RMS= 0.89524E-03 Markov E=    -405.4332013     t=   182483.4
Qu      46837 E=     -386.5072262711 steps=  726 RMS= 0.98398E-03 Markov E=    -405.4332013     t=   182486.3
Qu      46838 E=     -399.5296140054 steps=  343 RMS= 0.92084E-03 Markov E=    -405.4332013     t=   182487.3
Qu      46839 E=     -397.5186248722 steps=  436 RMS= 0.82419E-03 Markov E=    -405.4332013     t=   182488.7
Qu      46840 E=     -405.4331942510 steps=  370 RMS= 0.81606E-03 Markov E=    -405.4332013     t=   182489.7
Qu      46841 E=     -399.5295780407 steps=  437 RMS= 0.92352E-03 Markov E=    -405.4331943     t=   182491.1
Qu      46842 E=     -398.8827516139 steps=  518 RMS= 0.97055E-03 Markov E=    -405.4331943     t=   182492.9
Qu      46843 E=     -398.0406975956 steps=  444 RMS= 0.96548E-03 Markov E=    -405.4331943     t=   182494.3
Qu      46844 E=     -405.4640647260 steps=  688 RMS= 0.95627E-03 Markov E=    -405.4331943     t=   182497.1
Qu      46845 E=     -393.9391660607 steps=  745 RMS= 0.99328E-03 Markov E=    -405.4640647     t=   182500.0
Qu      46846 E=     -397.0790854813 steps=  456 RMS= 0.91307E-03 Markov E=    -405.4640647     t=   182501.5
Qu      46847 E=     -399.5296106025 steps=  403 RMS= 0.83301E-03 Markov E=    -405.4640647     t=   182502.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46848  did not converge
Qu      46848 E=   393446.8870893692 steps= 6102 RMS= 0.13422E-01 Markov E=    -405.4640647     t=   182537.7
Qu      46849 E=     -392.7678010894 steps=  593 RMS= 0.74548E-03 Markov E=    -405.4640647     t=   182539.9
Qu      46850 E=     -405.4331986530 steps=  471 RMS= 0.95734E-03 Markov E=    -405.4640647     t=   182541.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      46851 E=     -406.1565156620 steps=  899 RMS= 0.92667E-03 Markov E=    -405.4331987     t=   182545.4
Qu      46852 E=     -399.7176829706 steps=  580 RMS= 0.87174E-03 Markov E=    -406.1565157     t=   182547.6
Qu      46853 E=     -384.2172465373 steps=  600 RMS= 0.96571E-03 Markov E=    -406.1565157     t=   182549.9
Qu      46854 E=     -405.4331920242 steps=  461 RMS= 0.80382E-03 Markov E=    -406.1565157     t=   182551.4
Qu      46855 E=     -398.8820395143 steps=  391 RMS= 0.93987E-03 Markov E=    -405.4331920     t=   182552.6
Qu      46856 E=     -397.0790851247 steps=  415 RMS= 0.79634E-03 Markov E=    -405.4331920     t=   182553.9
Qu      46857 E=     2100.2737744301 steps=  908 RMS= 0.98133E-03 Markov E=    -405.4331920     t=   182558.0
Qu      46858 E=     -405.4410000374 steps=  405 RMS= 0.89295E-03 Markov E=    -405.4331920     t=   182559.3
Qu      46859 E=     -405.4409910078 steps=  419 RMS= 0.74146E-03 Markov E=    -405.4410000     t=   182560.7
Qu      46860 E=     -397.0118921272 steps=  506 RMS= 0.79056E-03 Markov E=    -405.4409910     t=   182562.5
Qu      46861 E=     -395.9684111102 steps=  731 RMS= 0.89588E-03 Markov E=    -405.4409910     t=   182565.5
Qu      46862 E=     -405.4410016286 steps=  361 RMS= 0.91667E-03 Markov E=    -405.4409910     t=   182566.6
Qu      46863 E=     -405.4409790740 steps=  382 RMS= 0.84842E-03 Markov E=    -405.4410016     t=   182567.7
Qu      46864 E=     -405.4409813184 steps=  357 RMS= 0.97537E-03 Markov E=    -405.4409791     t=   182568.8
Qu      46865 E=     -393.6367582860 steps=  864 RMS= 0.97407E-03 Markov E=    -405.4409813     t=   182572.5
Qu      46866 E=     -405.4409764170 steps=  328 RMS= 0.99957E-03 Markov E=    -405.4409813     t=   182573.4
Qu      46867 E=     -405.4409623586 steps=  358 RMS= 0.97799E-03 Markov E=    -405.4409764     t=   182574.5
Qu      46868 E=     -399.9120851206 steps=  454 RMS= 0.89144E-03 Markov E=    -405.4409624     t=   182576.0
Qu      46869 E=     -395.7264446490 steps=  460 RMS= 0.97436E-03 Markov E=    -405.4409624     t=   182577.5
Qu      46870 E=     -388.2836846767 steps=  492 RMS= 0.98768E-03 Markov E=    -405.4409624     t=   182579.1
Qu      46871 E=     -396.7703479396 steps=  482 RMS= 0.91666E-03 Markov E=    -405.4409624     t=   182580.8
Qu      46872 E=     -405.4409958780 steps=  382 RMS= 0.96528E-03 Markov E=    -405.4409624     t=   182581.9
Qu      46873 E=     -399.5123204798 steps=  486 RMS= 0.93916E-03 Markov E=    -405.4409959     t=   182583.5
Qu      46874 E=     -405.4409737728 steps=  593 RMS= 0.99274E-03 Markov E=    -405.4409959     t=   182585.8
Qu      46875 E=     -391.4770741872 steps=  549 RMS= 0.98491E-03 Markov E=    -405.4409738     t=   182587.7
Qu      46876 E=     -405.4409924768 steps=  342 RMS= 0.96457E-03 Markov E=    -405.4409738     t=   182588.7
Qu      46877 E=     -405.4409758507 steps=  313 RMS= 0.96697E-03 Markov E=    -405.4409925     t=   182589.5
Qu      46878 E=     -405.4409812717 steps=  363 RMS= 0.98422E-03 Markov E=    -405.4409759     t=   182590.6
Qu      46879 E=     -393.1845858640 steps=  513 RMS= 0.98798E-03 Markov E=    -405.4409813     t=   182592.3
Qu      46880 E=     -405.4574297456 steps=  762 RMS= 0.91478E-03 Markov E=    -405.4409813     t=   182595.4
Qu      46881 E=     -405.4409657017 steps=  392 RMS= 0.99693E-03 Markov E=    -405.4574297     t=   182596.6
Qu      46882 E=     -388.2465469265 steps=  712 RMS= 0.98507E-03 Markov E=    -405.4409657     t=   182599.5
WARNING - Quench   46883  did not converge
Qu      46883 E=  1014864.4143432270 steps=10000 RMS=  1.3671     Markov E=    -405.4409657     t=   182656.9
Qu      46884 E=     -405.4409653597 steps=  574 RMS= 0.96401E-03 Markov E=    -405.4409657     t=   182659.2
Qu      46885 E=     -397.0118018316 steps=  468 RMS= 0.68049E-03 Markov E=    -405.4409654     t=   182660.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46886  did not converge
Qu      46886 E=     -392.1028846058 steps=  990 RMS= 0.11316     Markov E=    -405.4409654     t=   182665.3
Qu      46887 E=     -405.4409693984 steps=  584 RMS= 0.80585E-03 Markov E=    -405.4409654     t=   182667.5
Qu      46888 E=     -399.5123477674 steps=  496 RMS= 0.94234E-03 Markov E=    -405.4409694     t=   182669.1
Qu      46889 E=     -405.4409814032 steps=  551 RMS= 0.71573E-03 Markov E=    -405.4409694     t=   182671.2
Qu      46890 E=     2090.1378860950 steps=  666 RMS= 0.99534E-03 Markov E=    -405.4409814     t=   182673.8
Qu      46891 E=     -391.4770727273 steps=  507 RMS= 0.83695E-03 Markov E=    -405.4409814     t=   182675.6
Qu      46892 E=     -397.0118764017 steps=  573 RMS= 0.77973E-03 Markov E=    -405.4409814     t=   182677.7
Qu      46893 E=     -405.4409921499 steps=  502 RMS= 0.99309E-03 Markov E=    -405.4409814     t=   182679.4
Qu      46894 E=     -395.5060801646 steps=  728 RMS= 0.86420E-03 Markov E=    -405.4409921     t=   182682.3
Qu      46895 E=     -405.4409628117 steps=  364 RMS= 0.97456E-03 Markov E=    -405.4409921     t=   182683.4
Qu      46896 E=     -394.0013525801 steps=  581 RMS= 0.97071E-03 Markov E=    -405.4409628     t=   182685.6
Qu      46897 E=     -405.4409792394 steps=  348 RMS= 0.95752E-03 Markov E=    -405.4409628     t=   182686.5
Qu      46898 E=     -399.5123287118 steps=  467 RMS= 0.98167E-03 Markov E=    -405.4409792     t=   182688.1
Qu      46899 E=     -390.0375207868 steps=  763 RMS= 0.75993E-03 Markov E=    -405.4409792     t=   182691.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46900  did not converge
Qu      46900 E=   418591.4954156763 steps= 7968 RMS= 0.36896E-02 Markov E=    -405.4409792     t=   182735.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      46901 E=     -399.5123414179 steps=  596 RMS= 0.80925E-03 Markov E=    -405.4409792     t=   182737.9
Qu      46902 E=     -405.4409740485 steps=  404 RMS= 0.98156E-03 Markov E=    -405.4409792     t=   182739.1
Qu      46903 E=     -383.7004095650 steps=  695 RMS= 0.87598E-03 Markov E=    -405.4409740     t=   182741.9
Qu      46904 E=     -399.0456772078 steps=  786 RMS= 0.87002E-03 Markov E=    -405.4409740     t=   182745.2
Qu      46905 E=     -398.1660985525 steps=  501 RMS= 0.83343E-03 Markov E=    -405.4409740     t=   182746.9
Qu      46906 E=     -399.5123351126 steps=  423 RMS= 0.68315E-03 Markov E=    -405.4409740     t=   182748.3
Qu      46907 E=     -398.5996350264 steps=  371 RMS= 0.87009E-03 Markov E=    -405.4409740     t=   182749.3
Qu      46908 E=     -399.5123373863 steps=  790 RMS= 0.78699E-03 Markov E=    -405.4409740     t=   182752.7
Qu      46909 E=     -405.4409495833 steps=  326 RMS= 0.97317E-03 Markov E=    -405.4409740     t=   182753.6
Qu      46910 E=     2930.5324585895 steps=  750 RMS= 0.73996E-03 Markov E=    -405.4409496     t=   182756.7
Qu      46911 E=     -395.5061462304 steps=  708 RMS= 0.94590E-03 Markov E=    -405.4409496     t=   182759.5
Qu      46912 E=     -399.5123243732 steps=  390 RMS= 0.98924E-03 Markov E=    -405.4409496     t=   182760.7
Qu      46913 E=     -405.4409471457 steps=  363 RMS= 0.83427E-03 Markov E=    -405.4409496     t=   182761.8
Qu      46914 E=     -395.5060970553 steps=  940 RMS= 0.87930E-03 Markov E=    -405.4409471     t=   182765.9
Qu      46915 E=     -405.4409706377 steps=  389 RMS= 0.87621E-03 Markov E=    -405.4409471     t=   182767.1
Qu      46916 E=     -397.5108962475 steps=  718 RMS= 0.98147E-03 Markov E=    -405.4409706     t=   182770.1
Qu      46917 E=     -384.9758906712 steps=  695 RMS= 0.91457E-03 Markov E=    -405.4409706     t=   182773.0
Qu      46918 E=     -390.7253314378 steps=  501 RMS= 0.87897E-03 Markov E=    -405.4409706     t=   182774.7
Qu      46919 E=     -399.5123443265 steps=  464 RMS= 0.68607E-03 Markov E=    -405.4409706     t=   182776.3
Qu      46920 E=     -405.4410005148 steps=  308 RMS= 0.90567E-03 Markov E=    -405.4409706     t=   182777.1
Qu      46921 E=     -405.4410075309 steps=  764 RMS= 0.60563E-03 Markov E=    -405.4410005     t=   182780.3
Qu      46922 E=     -389.1733359235 steps=  956 RMS= 0.64974E-03 Markov E=    -405.4410075     t=   182784.7
Qu      46923 E=     -395.5061504262 steps=  668 RMS= 0.61248E-03 Markov E=    -405.4410075     t=   182787.4
Qu      46924 E=     -405.4409880285 steps=  450 RMS= 0.85979E-03 Markov E=    -405.4410075     t=   182788.9
Qu      46925 E=     -405.4409786309 steps=  355 RMS= 0.95112E-03 Markov E=    -405.4409880     t=   182789.9
Qu      46926 E=     -399.5123265515 steps=  400 RMS= 0.83297E-03 Markov E=    -405.4409786     t=   182791.1
Qu      46927 E=     -394.2761317954 steps=  408 RMS= 0.97592E-03 Markov E=    -405.4409786     t=   182792.4
Qu      46928 E=     -389.7275202708 steps=  611 RMS= 0.96050E-03 Markov E=    -405.4409786     t=   182794.8
Qu      46929 E=     -405.4409718735 steps=  400 RMS= 0.97044E-03 Markov E=    -405.4409786     t=   182796.1
Qu      46930 E=     -397.2531391101 steps=  374 RMS= 0.88164E-03 Markov E=    -405.4409719     t=   182797.2
Qu      46931 E=     -398.5277809221 steps=  434 RMS= 0.95247E-03 Markov E=    -405.4409719     t=   182798.6
Qu      46932 E=     -389.3768291736 steps=  800 RMS= 0.97420E-03 Markov E=    -405.4409719     t=   182802.1
Qu      46933 E=     -399.4568443243 steps=  347 RMS= 0.88478E-03 Markov E=    -405.4409719     t=   182803.1
Qu      46934 E=     -405.4408908389 steps=  872 RMS= 0.94533E-03 Markov E=    -405.4409719     t=   182806.9
Qu      46935 E=     -405.4409908994 steps=  340 RMS= 0.70044E-03 Markov E=    -405.4408908     t=   182807.9
Qu      46936 E=     -405.4410025725 steps=  439 RMS= 0.83859E-03 Markov E=    -405.4409909     t=   182809.3
Qu      46937 E=     -405.4409880920 steps=  337 RMS= 0.88605E-03 Markov E=    -405.4410026     t=   182810.3
Qu      46938 E=     -397.0118771871 steps=  357 RMS= 0.99828E-03 Markov E=    -405.4409881     t=   182811.3
Qu      46939 E=     -399.9120560968 steps=  788 RMS= 0.97455E-03 Markov E=    -405.4409881     t=   182814.8
Qu      46940 E=     -398.5996594076 steps=  681 RMS= 0.77593E-03 Markov E=    -405.4409881     t=   182817.5
Qu      46941 E=     -399.5123256597 steps=  432 RMS= 0.99814E-03 Markov E=    -405.4409881     t=   182818.9
Qu      46942 E=     -393.6019868397 steps=  516 RMS= 0.77554E-03 Markov E=    -405.4409881     t=   182820.8
Qu      46943 E=     -405.4409786035 steps=  383 RMS= 0.96460E-03 Markov E=    -405.4409881     t=   182821.9
Qu      46944 E=     -405.4409683171 steps=  870 RMS= 0.86664E-03 Markov E=    -405.4409786     t=   182825.8
Qu      46945 E=     -405.4409669180 steps=  653 RMS= 0.96804E-03 Markov E=    -405.4409683     t=   182828.4
Qu      46946 E=     -395.5061312891 steps=  759 RMS= 0.98877E-03 Markov E=    -405.4409669     t=   182831.7
Qu      46947 E=     -404.1334959136 steps=  366 RMS= 0.94190E-03 Markov E=    -405.4409669     t=   182832.8
Qu      46948 E=     -384.9857550431 steps=  693 RMS= 0.93213E-03 Markov E=    -404.1334959     t=   182835.5
Qu      46949 E=     -404.1334485329 steps=  293 RMS= 0.98571E-03 Markov E=    -404.1334959     t=   182836.3
Qu      46950 E=     -397.0393728873 steps=  553 RMS= 0.88783E-03 Markov E=    -404.1334485     t=   182838.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      46951 E=     -405.4410037753 steps=  383 RMS= 0.82075E-03 Markov E=    -404.1334485     t=   182839.6
Qu      46952 E=     -405.4409980305 steps=  349 RMS= 0.73204E-03 Markov E=    -405.4410038     t=   182840.6
Qu      46953 E=     -398.3232575813 steps=  885 RMS= 0.95022E-03 Markov E=    -405.4409980     t=   182844.5
Qu      46954 E=     -405.4409901941 steps=  400 RMS= 0.90532E-03 Markov E=    -405.4409980     t=   182845.9
Qu      46955 E=     -396.7848846788 steps=  576 RMS= 0.69721E-03 Markov E=    -405.4409902     t=   182848.1
Qu      46956 E=     -396.8001936744 steps=  646 RMS= 0.87364E-03 Markov E=    -405.4409902     t=   182850.7
Qu      46957 E=     -405.4410112109 steps=  455 RMS= 0.94587E-03 Markov E=    -405.4409902     t=   182852.2
Qu      46958 E=     3280.1058082741 steps=  821 RMS= 0.86779E-03 Markov E=    -405.4410112     t=   182855.7
Qu      46959 E=     -397.0118709524 steps=  405 RMS= 0.83700E-03 Markov E=    -405.4410112     t=   182856.9
Qu      46960 E=     -393.6794322948 steps=  622 RMS= 0.97742E-03 Markov E=    -405.4410112     t=   182859.2
Qu      46961 E=     -382.4282323186 steps=  833 RMS= 0.83238E-03 Markov E=    -405.4410112     t=   182862.5
Qu      46962 E=     -395.5050351953 steps=  788 RMS= 0.92724E-03 Markov E=    -405.4410112     t=   182865.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   46963  did not converge
Qu      46963 E=   561598.5705295296 steps= 6739 RMS= 0.11743E-01 Markov E=    -405.4410112     t=   182903.9
Qu      46964 E=     -402.5614813377 steps=  437 RMS= 0.90428E-03 Markov E=    -405.4410112     t=   182905.3
Qu      46965 E=     -377.7282423662 steps=  732 RMS= 0.98990E-03 Markov E=    -402.5614813     t=   182908.3
Qu      46966 E=     -402.5614586859 steps=  390 RMS= 0.78098E-03 Markov E=    -402.5614813     t=   182909.4
Qu      46967 E=     -393.0806404795 steps=  503 RMS= 0.91956E-03 Markov E=    -402.5614587     t=   182911.2
Qu      46968 E=     -402.5606023191 steps=  377 RMS= 0.89904E-03 Markov E=    -402.5614587     t=   182912.3
Qu      46969 E=     -396.9044096130 steps=  650 RMS= 0.99096E-03 Markov E=    -402.5606023     t=   182914.8
Qu      46970 E=     -393.6020261403 steps=  685 RMS= 0.91581E-03 Markov E=    -396.9044096     t=   182917.6
Qu      46971 E=     -385.8022755439 steps=  683 RMS= 0.80251E-03 Markov E=    -396.9044096     t=   182920.3
Qu      46972 E=     -388.3014322961 steps=  693 RMS= 0.72060E-03 Markov E=    -396.9044096     t=   182923.1
Qu      46973 E=     3304.3966724900 steps=  650 RMS= 0.75359E-03 Markov E=    -396.9044096     t=   182925.6
Qu      46974 E=     -396.9044475245 steps=  318 RMS= 0.97571E-03 Markov E=    -396.9044096     t=   182926.5
Qu      46975 E=     -387.7167143427 steps=  623 RMS= 0.89855E-03 Markov E=    -396.9044475     t=   182928.9
Qu      46976 E=     -397.3696962664 steps=  500 RMS= 0.89688E-03 Markov E=    -396.9044475     t=   182930.7
WARNING - Quench   46977  did not converge
Qu      46977 E=   971912.9764015169 steps=10000 RMS=  2.4140     Markov E=    -397.3696963     t=   182987.6
Qu      46978 E=     -392.2144296896 steps=  438 RMS= 0.86141E-03 Markov E=    -397.3696963     t=   182989.0
Qu      46979 E=     -391.5291337339 steps=  460 RMS= 0.97880E-03 Markov E=    -397.3696963     t=   182990.5
Qu      46980 E=     -392.2144541236 steps=  474 RMS= 0.80705E-03 Markov E=    -397.3696963     t=   182992.1
Qu      46981 E=     -395.4355287820 steps=  341 RMS= 0.94846E-03 Markov E=    -397.3696963     t=   182993.1
Qu      46982 E=     -391.0988754012 steps=  362 RMS= 0.93641E-03 Markov E=    -395.4355288     t=   182994.1
Qu      46983 E=     -389.7496485333 steps=  870 RMS= 0.92342E-03 Markov E=    -395.4355288     t=   182997.9
Qu      46984 E=     -385.0000942685 steps=  889 RMS= 0.92722E-03 Markov E=    -395.4355288     t=   183001.7
Qu      46985 E=     -395.4355779923 steps=  496 RMS= 0.96256E-03 Markov E=    -395.4355288     t=   183003.4
Qu      46986 E=     -395.4355646815 steps=  387 RMS= 0.93843E-03 Markov E=    -395.4355780     t=   183004.6
Qu      46987 E=     -396.0500126357 steps=  660 RMS= 0.67629E-03 Markov E=    -395.4355647     t=   183007.3
Qu      46988 E=     -396.0500093730 steps=  469 RMS= 0.87347E-03 Markov E=    -396.0500126     t=   183008.9
Qu      46989 E=     -391.4391444994 steps=  679 RMS= 0.50621E-03 Markov E=    -396.0500094     t=   183011.7
Qu      46990 E=     -396.9059066671 steps=  695 RMS= 0.87974E-03 Markov E=    -396.0500094     t=   183014.5
Qu      46991 E=     -400.4194718542 steps=  447 RMS= 0.91185E-03 Markov E=    -396.9059067     t=   183015.9
Qu      46992 E=     -400.4194750599 steps=  335 RMS= 0.98242E-03 Markov E=    -400.4194719     t=   183016.9
Qu      46993 E=     -396.6760235535 steps=  327 RMS= 0.94333E-03 Markov E=    -400.4194751     t=   183017.8
Qu      46994 E=     -399.4921611425 steps=  685 RMS= 0.66012E-03 Markov E=    -400.4194751     t=   183020.7
Qu      46995 E=     -399.4897224802 steps=  678 RMS= 0.86965E-03 Markov E=    -399.4921611     t=   183023.5
Qu      46996 E=     -399.4896886023 steps=  306 RMS= 0.83981E-03 Markov E=    -399.4897225     t=   183024.3
Qu      46997 E=     -399.4897266022 steps=  569 RMS= 0.99442E-03 Markov E=    -399.4896886     t=   183026.5
Qu      46998 E=     -401.9068726991 steps=  400 RMS= 0.85190E-03 Markov E=    -399.4897266     t=   183027.8
Qu      46999 E=     -400.6290290842 steps=  479 RMS= 0.79001E-03 Markov E=    -401.9068727     t=   183029.4
Qu      47000 E=     -400.6290293565 steps=  510 RMS= 0.79360E-03 Markov E=    -400.6290291     t=   183031.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      47001 E=     -400.6288914516 steps=  560 RMS= 0.68077E-03 Markov E=    -400.6290294     t=   183033.4
Qu      47002 E=     -391.5358297915 steps=  481 RMS= 0.98664E-03 Markov E=    -400.6288915     t=   183035.1
Qu      47003 E=     -392.2604697287 steps=  696 RMS= 0.98050E-03 Markov E=    -400.6288915     t=   183037.9
Qu      47004 E=     -396.2528006431 steps=  665 RMS= 0.94030E-03 Markov E=    -400.6288915     t=   183040.6
Qu      47005 E=     -400.6290245531 steps=  307 RMS= 0.74142E-03 Markov E=    -400.6288915     t=   183041.5
Qu      47006 E=     -392.7128839275 steps=  705 RMS= 0.75505E-03 Markov E=    -400.6290246     t=   183044.4
Qu      47007 E=     -400.6290383454 steps=  411 RMS= 0.53995E-03 Markov E=    -400.6290246     t=   183045.7
Qu      47008 E=     -400.6289637189 steps=  283 RMS= 0.96436E-03 Markov E=    -400.6290383     t=   183046.4
Qu      47009 E=     -399.5790935122 steps=  440 RMS= 0.83844E-03 Markov E=    -400.6289637     t=   183047.8
Qu      47010 E=     -400.6290202892 steps=  428 RMS= 0.94095E-03 Markov E=    -400.6289637     t=   183049.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47011  did not converge
Qu      47011 E=  1014868.3561695640 steps= 6131 RMS= 0.71094E-01 Markov E=    -400.6290203     t=   183083.3
Qu      47012 E=     -386.0687998828 steps=  467 RMS= 0.95361E-03 Markov E=    -400.6290203     t=   183084.8
WARNING - Quench   47013  did not converge
Qu      47013 E=  1644856.2920012870 steps=10000 RMS= 0.22610     Markov E=    -400.6290203     t=   183141.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47014  did not converge
Qu      47014 E=   557871.1232256900 steps= 5230 RMS= 0.51309E-02 Markov E=    -400.6290203     t=   183171.8
Qu      47015 E=     -392.3542749447 steps=  779 RMS= 0.74934E-03 Markov E=    -400.6290203     t=   183175.2
Qu      47016 E=     -397.6932231748 steps=  514 RMS= 0.84143E-03 Markov E=    -400.6290203     t=   183177.1
Qu      47017 E=     -397.6932707643 steps=  377 RMS= 0.77067E-03 Markov E=    -397.6932232     t=   183178.2
Qu      47018 E=     -403.3344459267 steps=  376 RMS= 0.97506E-03 Markov E=    -397.6932708     t=   183179.3
Qu      47019 E=     -403.3344816340 steps=  403 RMS= 0.90249E-03 Markov E=    -403.3344459     t=   183180.6
Qu      47020 E=     -403.3344099291 steps=  324 RMS= 0.96760E-03 Markov E=    -403.3344816     t=   183181.5
Qu      47021 E=     -403.3344966505 steps=  544 RMS= 0.90100E-03 Markov E=    -403.3344099     t=   183183.5
Qu      47022 E=     -403.3344677867 steps=  479 RMS= 0.83259E-03 Markov E=    -403.3344967     t=   183185.1
Qu      47023 E=     2979.3773927387 steps=  931 RMS= 0.65262E-03 Markov E=    -403.3344678     t=   183189.2
Qu      47024 E=     -402.9255000981 steps=  670 RMS= 0.74891E-03 Markov E=    -403.3344678     t=   183191.9
Qu      47025 E=     -406.6227695561 steps=  530 RMS= 0.99210E-03 Markov E=    -402.9255001     t=   183193.8
Qu      47026 E=     2973.4940891541 steps=  994 RMS= 0.87629E-03 Markov E=    -406.6227696     t=   183198.4
Qu      47027 E=     -402.9287215217 steps=  698 RMS= 0.61192E-03 Markov E=    -406.6227696     t=   183201.1
Qu      47028 E=     -403.3344881798 steps=  417 RMS= 0.99753E-03 Markov E=    -406.6227696     t=   183202.4
Qu      47029 E=     -402.8731092729 steps=  948 RMS= 0.80669E-03 Markov E=    -406.6227696     t=   183206.5
Qu      47030 E=     4603.5694458291 steps=  632 RMS= 0.90537E-03 Markov E=    -406.6227696     t=   183209.0
Qu      47031 E=     -406.6227625385 steps=  454 RMS= 0.75383E-03 Markov E=    -406.6227696     t=   183210.5
Qu      47032 E=     -394.7116180718 steps=  711 RMS= 0.90264E-03 Markov E=    -406.6227625     t=   183213.3
Qu      47033 E=     -397.2003891697 steps=  682 RMS= 0.86652E-03 Markov E=    -406.6227625     t=   183216.1
Qu      47034 E=     -403.3345011061 steps=  454 RMS= 0.99464E-03 Markov E=    -406.6227625     t=   183217.6
Qu      47035 E=     -403.3349802890 steps=  729 RMS= 0.82880E-03 Markov E=    -406.6227625     t=   183220.5
Qu      47036 E=     -396.1366629184 steps=  383 RMS= 0.77203E-03 Markov E=    -406.6227625     t=   183221.7
Qu      47037 E=     -406.6227671554 steps=  390 RMS= 0.68621E-03 Markov E=    -406.6227625     t=   183222.8
Qu      47038 E=     -387.8066872760 steps=  754 RMS= 0.94905E-03 Markov E=    -406.6227672     t=   183225.9
Qu      47039 E=     -403.4521805372 steps=  562 RMS= 0.94706E-03 Markov E=    -406.6227672     t=   183228.0
Qu      47040 E=     -406.6227679266 steps=  603 RMS= 0.89796E-03 Markov E=    -406.6227672     t=   183230.4
Qu      47041 E=     -403.3345034202 steps=  783 RMS= 0.88518E-03 Markov E=    -406.6227679     t=   183233.6
Qu      47042 E=     -402.9255213988 steps=  784 RMS= 0.62848E-03 Markov E=    -406.6227679     t=   183236.9
WARNING - Quench   47043  did not converge
Qu      47043 E=   940250.8564215421 steps=10000 RMS=  5.8497     Markov E=    -406.6227679     t=   183293.0
Qu      47044 E=     -403.3344741936 steps=  615 RMS= 0.97273E-03 Markov E=    -406.6227679     t=   183295.4
Qu      47045 E=     -406.6227533859 steps=  309 RMS= 0.91931E-03 Markov E=    -406.6227679     t=   183296.2
Qu      47046 E=     -406.6227738463 steps=  379 RMS= 0.88653E-03 Markov E=    -406.6227534     t=   183297.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47047  did not converge
Qu      47047 E=  1032261.7345384730 steps= 8831 RMS= 0.15552E-01 Markov E=    -406.6227738     t=   183347.6
Qu      47048 E=     1584.7341994157 steps=  842 RMS= 0.71707E-03 Markov E=    -406.6227738     t=   183351.3
Qu      47049 E=     -386.8553258028 steps=  743 RMS= 0.95924E-03 Markov E=    -406.6227738     t=   183354.5
Qu      47050 E=     -379.7719094345 steps=  676 RMS= 0.68725E-03 Markov E=    -406.6227738     t=   183357.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      47051 E=     -401.7350635421 steps=  760 RMS= 0.94291E-03 Markov E=    -406.6227738     t=   183360.5
Qu      47052 E=     -378.3133466109 steps=  609 RMS= 0.88614E-03 Markov E=    -406.6227738     t=   183362.9
Qu      47053 E=     -406.6227509448 steps=  395 RMS= 0.72473E-03 Markov E=    -406.6227738     t=   183364.1
Qu      47054 E=     -406.6227299014 steps=  384 RMS= 0.97134E-03 Markov E=    -406.6227509     t=   183365.3
Qu      47055 E=     -403.3345096319 steps=  503 RMS= 0.50862E-03 Markov E=    -406.6227299     t=   183367.1
Qu      47056 E=     -403.3344832237 steps=  439 RMS= 0.97710E-03 Markov E=    -406.6227299     t=   183368.6
Qu      47057 E=     -406.6227420014 steps=  383 RMS= 0.75514E-03 Markov E=    -406.6227299     t=   183369.7
Qu      47058 E=     -395.1928161528 steps=  682 RMS= 0.99312E-03 Markov E=    -406.6227420     t=   183372.5
Qu      47059 E=     -394.6083232787 steps=  850 RMS= 0.97820E-03 Markov E=    -406.6227420     t=   183376.3
Qu      47060 E=     -403.3342907950 steps=  702 RMS= 0.94330E-03 Markov E=    -406.6227420     t=   183379.3
Qu      47061 E=     -406.6227166037 steps=  377 RMS= 0.93383E-03 Markov E=    -406.6227420     t=   183380.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47062  did not converge
Qu      47062 E=     -395.7481522825 steps=  981 RMS= 0.10511     Markov E=    -406.6227166     t=   183383.9
Qu      47063 E=     -395.2020759978 steps=  681 RMS= 0.90812E-03 Markov E=    -406.6227166     t=   183386.1
Qu      47064 E=     -403.3344913451 steps=  461 RMS= 0.92114E-03 Markov E=    -406.6227166     t=   183387.5
Qu      47065 E=     -403.3344912696 steps=  486 RMS= 0.97925E-03 Markov E=    -406.6227166     t=   183388.9
Qu      47066 E=     -400.3851503424 steps=  527 RMS= 0.77127E-03 Markov E=    -406.6227166     t=   183390.5
Qu      47067 E=     -406.6227660439 steps=  351 RMS= 0.97095E-03 Markov E=    -406.6227166     t=   183391.5
Qu      47068 E=     -396.1366806565 steps=  426 RMS= 0.92981E-03 Markov E=    -406.6227660     t=   183392.7
Qu      47069 E=     -395.9836909749 steps=  435 RMS= 0.96421E-03 Markov E=    -406.6227660     t=   183393.9
Qu      47070 E=     -382.0914464254 steps=  892 RMS= 0.88601E-03 Markov E=    -406.6227660     t=   183397.1
Qu      47071 E=     -406.6227567691 steps=  349 RMS= 0.99245E-03 Markov E=    -406.6227660     t=   183398.1
Qu      47072 E=     -403.3343192192 steps=  513 RMS= 0.98698E-03 Markov E=    -406.6227568     t=   183399.6
Qu      47073 E=     -406.6227702992 steps=  511 RMS= 0.94968E-03 Markov E=    -406.6227568     t=   183401.2
Qu      47074 E=     -406.6226974969 steps=  426 RMS= 0.87945E-03 Markov E=    -406.6227703     t=   183402.4
Qu      47075 E=     -406.6227420519 steps=  422 RMS= 0.99677E-03 Markov E=    -406.6226975     t=   183403.6
Qu      47076 E=     -401.7736273914 steps=  525 RMS= 0.98718E-03 Markov E=    -406.6227421     t=   183405.2
Qu      47077 E=     2105.0078718759 steps=  759 RMS= 0.98197E-03 Markov E=    -406.6227421     t=   183407.7
Qu      47078 E=     -403.3344812345 steps=  449 RMS= 0.95157E-03 Markov E=    -406.6227421     t=   183409.0
Qu      47079 E=     -386.3354536500 steps=  646 RMS= 0.85915E-03 Markov E=    -406.6227421     t=   183411.1
Qu      47080 E=     -406.6227624701 steps=  479 RMS= 0.85248E-03 Markov E=    -406.6227421     t=   183412.5
Qu      47081 E=     -388.9921715757 steps=  704 RMS= 0.68879E-03 Markov E=    -406.6227625     t=   183414.9
Qu      47082 E=     -395.1895148865 steps=  555 RMS= 0.62904E-03 Markov E=    -406.6227625     t=   183416.6
Qu      47083 E=     -403.3344698237 steps=  530 RMS= 0.97481E-03 Markov E=    -406.6227625     t=   183418.3
Qu      47084 E=     2971.0268756713 steps=  732 RMS= 0.88522E-03 Markov E=    -406.6227625     t=   183420.8
Qu      47085 E=     -399.4881715765 steps=  486 RMS= 0.89464E-03 Markov E=    -406.6227625     t=   183422.2
Qu      47086 E=     -403.3344884024 steps=  440 RMS= 0.99236E-03 Markov E=    -406.6227625     t=   183423.5
Qu      47087 E=     -402.6876035061 steps=  700 RMS= 0.95110E-03 Markov E=    -406.6227625     t=   183425.8
Qu      47088 E=     -383.9247709144 steps=  529 RMS= 0.97893E-03 Markov E=    -402.6876035     t=   183427.5
Qu      47089 E=     -394.4650304422 steps=  704 RMS= 0.94389E-03 Markov E=    -402.6876035     t=   183429.9
Qu      47090 E=     -402.6867530144 steps=  502 RMS= 0.93720E-03 Markov E=    -402.6876035     t=   183431.4
Qu      47091 E=     -402.6867544926 steps=  468 RMS= 0.98317E-03 Markov E=    -402.6867530     t=   183432.8
Qu      47092 E=     -402.6867663027 steps=  380 RMS= 0.94299E-03 Markov E=    -402.6867545     t=   183433.8
Qu      47093 E=     -402.7035443364 steps=  472 RMS= 0.86897E-03 Markov E=    -402.6867663     t=   183435.2
Qu      47094 E=     -388.3339011134 steps=  668 RMS= 0.93401E-03 Markov E=    -402.7035443     t=   183437.4
Qu      47095 E=     -402.6866981180 steps=  308 RMS= 0.85090E-03 Markov E=    -402.7035443     t=   183438.2
Qu      47096 E=     -402.6867531429 steps=  396 RMS= 0.95421E-03 Markov E=    -402.6866981     t=   183439.3
Qu      47097 E=     -379.7235453686 steps=  962 RMS= 0.85045E-03 Markov E=    -402.6867531     t=   183442.8
Qu      47098 E=     -383.9143490631 steps=  671 RMS= 0.96330E-03 Markov E=    -402.6867531     t=   183445.0
Qu      47099 E=     -407.5173412494 steps=  413 RMS= 0.85083E-03 Markov E=    -402.6867531     t=   183446.2
Qu      47100 E=     -407.5173416411 steps=  335 RMS= 0.86888E-03 Markov E=    -407.5173412     t=   183447.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      47101 E=     -407.5173273989 steps=  289 RMS= 0.83401E-03 Markov E=    -407.5173416     t=   183447.8
Qu      47102 E=     -407.5173841557 steps=  619 RMS= 0.89865E-03 Markov E=    -407.5173274     t=   183449.8
Qu      47103 E=     -389.6351977236 steps=  789 RMS= 0.78260E-03 Markov E=    -407.5173842     t=   183452.5
Qu      47104 E=     -407.5173381752 steps=  696 RMS= 0.69569E-03 Markov E=    -407.5173842     t=   183454.9
Qu      47105 E=     -401.3616620682 steps=  354 RMS= 0.99779E-03 Markov E=    -407.5173382     t=   183455.8
Qu      47106 E=     -385.8572193018 steps=  701 RMS= 0.99067E-03 Markov E=    -407.5173382     t=   183458.1
Qu      47107 E=     -407.5173361774 steps=  347 RMS= 0.95519E-03 Markov E=    -407.5173382     t=   183459.0
Qu      47108 E=     -392.6485664548 steps=  767 RMS= 0.75219E-03 Markov E=    -407.5173362     t=   183461.7
Qu      47109 E=     -389.3738867666 steps=  604 RMS= 0.99878E-03 Markov E=    -407.5173362     t=   183463.7
Qu      47110 E=     -407.5173366537 steps=  352 RMS= 0.68408E-03 Markov E=    -407.5173362     t=   183464.6
Qu      47111 E=     -399.0349765405 steps=  456 RMS= 0.95022E-03 Markov E=    -407.5173367     t=   183465.9
Qu      47112 E=     -399.6715297964 steps=  560 RMS= 0.90389E-03 Markov E=    -407.5173367     t=   183467.7
Qu      47113 E=     -402.7028843937 steps=  527 RMS= 0.87249E-03 Markov E=    -407.5173367     t=   183469.3
Qu      47114 E=     -393.8300309338 steps=  920 RMS= 0.77662E-03 Markov E=    -407.5173367     t=   183472.6
Qu      47115 E=     -395.1072173114 steps=  893 RMS= 0.95367E-03 Markov E=    -407.5173367     t=   183475.8
Qu      47116 E=     -407.5173443301 steps=  650 RMS= 0.93590E-03 Markov E=    -407.5173367     t=   183478.0
Qu      47117 E=     -395.0002483524 steps=  772 RMS= 0.81888E-03 Markov E=    -407.5173443     t=   183480.7
Qu      47118 E=     -407.5173374656 steps=  442 RMS= 0.97847E-03 Markov E=    -407.5173443     t=   183481.9
Qu      47119 E=     -407.5173226025 steps=  312 RMS= 0.97874E-03 Markov E=    -407.5173375     t=   183482.7
Qu      47120 E=     -407.5173079034 steps=  313 RMS= 0.96982E-03 Markov E=    -407.5173226     t=   183483.5
Qu      47121 E=     -407.5173397928 steps=  381 RMS= 0.82728E-03 Markov E=    -407.5173079     t=   183484.6
Qu      47122 E=     -400.7341346732 steps=  527 RMS= 0.99315E-03 Markov E=    -407.5173398     t=   183486.2
Qu      47123 E=     -407.5173037729 steps=  651 RMS= 0.90490E-03 Markov E=    -407.5173398     t=   183488.4
Qu      47124 E=     -402.6867663424 steps=  609 RMS= 0.83375E-03 Markov E=    -407.5173038     t=   183490.4
Qu      47125 E=     -388.2138532082 steps=  495 RMS= 0.80901E-03 Markov E=    -407.5173038     t=   183491.9
Qu      47126 E=     -397.6467263512 steps=  718 RMS= 0.93027E-03 Markov E=    -407.5173038     t=   183494.4
Qu      47127 E=     -391.1098844367 steps=  637 RMS= 0.83577E-03 Markov E=    -407.5173038     t=   183496.5
Qu      47128 E=     -402.6867558577 steps=  409 RMS= 0.83192E-03 Markov E=    -407.5173038     t=   183497.7
Qu      47129 E=     -402.6867688226 steps=  423 RMS= 0.91408E-03 Markov E=    -407.5173038     t=   183498.9
Qu      47130 E=     -382.8475769333 steps=  954 RMS= 0.71270E-03 Markov E=    -407.5173038     t=   183502.2
Qu      47131 E=     -407.5173796556 steps=  627 RMS= 0.92676E-03 Markov E=    -407.5173038     t=   183504.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47132  did not converge
Qu      47132 E=   407364.7439010756 steps= 6421 RMS= 0.24316E-02 Markov E=    -407.5173797     t=   183533.3
Qu      47133 E=     -402.6867593627 steps=  503 RMS= 0.85948E-03 Markov E=    -407.5173797     t=   183534.8
Qu      47134 E=     -395.7237734705 steps=  856 RMS= 0.91240E-03 Markov E=    -402.6867594     t=   183537.9
Qu      47135 E=     -402.6867468950 steps=  398 RMS= 0.97376E-03 Markov E=    -402.6867594     t=   183539.0
Qu      47136 E=     -395.6325500819 steps=  900 RMS= 0.92113E-03 Markov E=    -402.6867469     t=   183542.3
Qu      47137 E=     -407.5173052733 steps=  640 RMS= 0.96433E-03 Markov E=    -402.6867469     t=   183544.4
Qu      47138 E=     -393.7576948280 steps=  544 RMS= 0.92901E-03 Markov E=    -407.5173053     t=   183546.1
Qu      47139 E=     -387.6031944599 steps=  825 RMS= 0.72418E-03 Markov E=    -407.5173053     t=   183549.0
Qu      47140 E=     -393.7588851236 steps=  858 RMS= 0.64286E-03 Markov E=    -407.5173053     t=   183552.1
Qu      47141 E=     -402.6867366061 steps=  388 RMS= 0.91949E-03 Markov E=    -407.5173053     t=   183553.1
Qu      47142 E=     -402.6867410736 steps=  422 RMS= 0.97189E-03 Markov E=    -407.5173053     t=   183554.3
Qu      47143 E=     -407.5173299384 steps=  341 RMS= 0.96688E-03 Markov E=    -407.5173053     t=   183555.2
Qu      47144 E=     -396.9124829286 steps=  434 RMS= 0.87104E-03 Markov E=    -407.5173299     t=   183556.4
Qu      47145 E=     -407.5173429477 steps=  382 RMS= 0.82157E-03 Markov E=    -407.5173299     t=   183557.5
Qu      47146 E=     -390.4307481831 steps=  562 RMS= 0.62489E-03 Markov E=    -407.5173429     t=   183559.2
Qu      47147 E=     -402.6867367124 steps=  445 RMS= 0.99473E-03 Markov E=    -407.5173429     t=   183560.5
Qu      47148 E=     -399.4313068493 steps=  472 RMS= 0.98564E-03 Markov E=    -407.5173429     t=   183561.9
Qu      47149 E=     -393.8831680538 steps=  523 RMS= 0.95588E-03 Markov E=    -407.5173429     t=   183563.5
Qu      47150 E=     -402.6867332705 steps=  419 RMS= 0.94704E-03 Markov E=    -407.5173429     t=   183564.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      47151 E=     -375.5443516321 steps=  973 RMS= 0.99016E-03 Markov E=    -407.5173429     t=   183568.2
Qu      47152 E=     -390.4861541502 steps=  512 RMS= 0.76593E-03 Markov E=    -407.5173429     t=   183569.7
Qu      47153 E=     -369.1344560694 steps=  847 RMS= 0.96002E-03 Markov E=    -407.5173429     t=   183572.7
Qu      47154 E=     -402.6867691399 steps=  472 RMS= 0.66863E-03 Markov E=    -407.5173429     t=   183574.1
Qu      47155 E=     -402.6867687120 steps=  496 RMS= 0.98153E-03 Markov E=    -407.5173429     t=   183575.7
Qu      47156 E=     -402.6867588679 steps=  437 RMS= 0.91598E-03 Markov E=    -407.5173429     t=   183576.9
Qu      47157 E=     -391.0393671106 steps=  677 RMS= 0.83426E-03 Markov E=    -407.5173429     t=   183579.2
Qu      47158 E=     -384.7558589074 steps=  790 RMS= 0.91489E-03 Markov E=    -407.5173429     t=   183581.9
Qu      47159 E=     -391.9790828779 steps=  905 RMS= 0.97621E-03 Markov E=    -407.5173429     t=   183585.2
Qu      47160 E=     -392.5861559606 steps=  749 RMS= 0.82857E-03 Markov E=    -407.5173429     t=   183587.8
Qu      47161 E=     -392.3477741718 steps=  788 RMS= 0.78667E-03 Markov E=    -407.5173429     t=   183590.6
Qu      47162 E=     -407.5173403120 steps=  398 RMS= 0.95354E-03 Markov E=    -407.5173429     t=   183591.7
Qu      47163 E=     -407.5174472666 steps=  909 RMS= 0.80958E-03 Markov E=    -407.5173403     t=   183595.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47164  did not converge
Qu      47164 E=   407373.7113711011 steps= 6260 RMS= 0.13009E-01 Markov E=    -407.5174473     t=   183622.9
WARNING - Quench   47165  did not converge
Qu      47165 E=   919930.7585829843 steps=10000 RMS=  4.6146     Markov E=    -407.5174473     t=   183667.0
Qu      47166 E=     -407.5173295294 steps=  375 RMS= 0.93363E-03 Markov E=    -407.5174473     t=   183668.0
Qu      47167 E=     -392.9619873044 steps=  823 RMS= 0.96342E-03 Markov E=    -407.5173295     t=   183671.0
Qu      47168 E=     -407.5173256968 steps=  308 RMS= 0.98085E-03 Markov E=    -407.5173295     t=   183671.7
Qu      47169 E=     -407.5173283984 steps=  359 RMS= 0.97663E-03 Markov E=    -407.5173257     t=   183672.7
Qu      47170 E=     -387.4358042851 steps=  813 RMS= 0.71284E-03 Markov E=    -407.5173284     t=   183675.5
Qu      47171 E=     -402.6867473946 steps=  456 RMS= 0.91388E-03 Markov E=    -407.5173284     t=   183676.9
Qu      47172 E=     2920.2650029982 steps=  675 RMS= 0.99881E-03 Markov E=    -407.5173284     t=   183679.1
Qu      47173 E=     -392.1849748042 steps=  467 RMS= 0.86219E-03 Markov E=    -407.5173284     t=   183680.5
Qu      47174 E=     -374.7222635481 steps=  996 RMS= 0.95014E-03 Markov E=    -407.5173284     t=   183684.1
Qu      47175 E=     2089.6614378431 steps= 1184 RMS= 0.60194E-03 Markov E=    -407.5173284     t=   183688.5
Qu      47176 E=     -407.5172680421 steps=  316 RMS= 0.98586E-03 Markov E=    -407.5173284     t=   183689.3
Qu      47177 E=     -402.6864774601 steps=  490 RMS= 0.98706E-03 Markov E=    -407.5172680     t=   183690.8
Qu      47178 E=     -402.6867275803 steps=  509 RMS= 0.99220E-03 Markov E=    -407.5172680     t=   183692.3
Qu      47179 E=     -407.5173375926 steps=  394 RMS= 0.98299E-03 Markov E=    -407.5172680     t=   183693.4
Qu      47180 E=     -407.5165513840 steps=  681 RMS= 0.98436E-03 Markov E=    -407.5173376     t=   183695.7
Qu      47181 E=     -402.8263027251 steps=  625 RMS= 0.95347E-03 Markov E=    -407.5165514     t=   183697.7
Qu      47182 E=     -403.9874290712 steps= 1081 RMS= 0.88853E-03 Markov E=    -407.5165514     t=   183701.8
Qu      47183 E=     -402.8263848357 steps=  618 RMS= 0.73645E-03 Markov E=    -407.5165514     t=   183703.8
Qu      47184 E=     -407.5173258585 steps=  398 RMS= 0.95522E-03 Markov E=    -407.5165514     t=   183704.9
Qu      47185 E=     -402.7882133260 steps=  604 RMS= 0.81789E-03 Markov E=    -407.5173259     t=   183706.9
Qu      47186 E=     -402.6867493269 steps=  569 RMS= 0.87645E-03 Markov E=    -407.5173259     t=   183708.7
Qu      47187 E=     -407.5173383476 steps=  320 RMS= 0.78820E-03 Markov E=    -407.5173259     t=   183709.5
Qu      47188 E=     -407.5173910169 steps=  562 RMS= 0.93706E-03 Markov E=    -407.5173383     t=   183711.2
Qu      47189 E=     -407.5173329090 steps=  457 RMS= 0.99983E-03 Markov E=    -407.5173910     t=   183712.5
Qu      47190 E=     -387.2219044111 steps=  621 RMS= 0.94622E-03 Markov E=    -407.5173329     t=   183714.6
WARNING - Quench   47191  did not converge
Qu      47191 E=   971913.2432621019 steps=10000 RMS= 0.80020     Markov E=    -407.5173329     t=   183758.4
Qu      47192 E=     -393.5662265591 steps=  730 RMS= 0.82105E-03 Markov E=    -407.5173329     t=   183760.9
Qu      47193 E=     -391.0399364986 steps=  572 RMS= 0.98525E-03 Markov E=    -407.5173329     t=   183762.6
Qu      47194 E=     -407.5173397550 steps=  470 RMS= 0.98224E-03 Markov E=    -407.5173329     t=   183764.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47195  did not converge
Qu      47195 E=     -376.8526672560 steps=  990 RMS= 0.76750E-01 Markov E=    -407.5173398     t=   183767.8
Qu      47196 E=     -407.5173250892 steps=  349 RMS= 0.96226E-03 Markov E=    -407.5173398     t=   183768.7
Qu      47197 E=     -372.2653909399 steps=  614 RMS= 0.87370E-03 Markov E=    -407.5173251     t=   183770.7
WARNING - Quench   47198  did not converge
Qu      47198 E=   971910.3047618577 steps=10000 RMS= 0.58846E-01 Markov E=    -407.5173251     t=   183815.3
Qu      47199 E=     -402.6867585975 steps=  605 RMS= 0.84571E-03 Markov E=    -407.5173251     t=   183817.3
Qu      47200 E=     -407.5173438929 steps=  327 RMS= 0.98734E-03 Markov E=    -407.5173251     t=   183818.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      47201 E=     -402.6867469328 steps=  456 RMS= 0.99308E-03 Markov E=    -407.5173439     t=   183819.5
Qu      47202 E=     -380.3106076062 steps=  597 RMS= 0.95310E-03 Markov E=    -407.5173439     t=   183821.4
Qu      47203 E=     -402.6867461858 steps=  433 RMS= 0.80565E-03 Markov E=    -407.5173439     t=   183822.6
Qu      47204 E=     -397.6467802618 steps=  421 RMS= 0.72766E-03 Markov E=    -407.5173439     t=   183823.8
Qu      47205 E=     -391.0210755469 steps=  443 RMS= 0.92817E-03 Markov E=    -407.5173439     t=   183825.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47206  did not converge
Qu      47206 E=   557873.5168909929 steps= 5245 RMS= 0.99045E-02 Markov E=    -407.5173439     t=   183848.5
Qu      47207 E=     -407.5173415179 steps=  299 RMS= 0.86257E-03 Markov E=    -407.5173439     t=   183849.2
Qu      47208 E=     -408.6997609047 steps=  799 RMS= 0.76495E-03 Markov E=    -407.5173415     t=   183852.0
Qu      47209 E=     -403.9949599659 steps=  374 RMS= 0.91544E-03 Markov E=    -408.6997609     t=   183853.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47210  did not converge
Qu      47210 E=     -395.1617288523 steps=  989 RMS= 0.98626E-01 Markov E=    -408.6997609     t=   183856.8
Qu      47211 E=     -408.7451101329 steps=  716 RMS= 0.83779E-03 Markov E=    -408.6997609     t=   183859.3
Qu      47212 E=     -373.9046732197 steps=  545 RMS= 0.92101E-03 Markov E=    -408.7451101     t=   183861.0
Qu      47213 E=     -387.6490099710 steps=  733 RMS= 0.99232E-03 Markov E=    -408.7451101     t=   183863.5
Qu      47214 E=     -408.6997988180 steps=  597 RMS= 0.96929E-03 Markov E=    -408.7451101     t=   183865.4
Qu      47215 E=     -408.6997508637 steps=  402 RMS= 0.87269E-03 Markov E=    -408.6997988     t=   183866.5
Qu      47216 E=     -403.0461767743 steps=  836 RMS= 0.76699E-03 Markov E=    -408.6997509     t=   183869.4
Qu      47217 E=     -408.6997525970 steps=  374 RMS= 0.64742E-03 Markov E=    -408.6997509     t=   183870.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench   47218  did not converge
Qu      47218 E=   414439.2982959190 steps=10000 RMS= 0.28759E-01 Markov E=    -408.6997526     t=   183913.9
Qu      47219 E=     -387.4761756803 steps= 1231 RMS= 0.94531E-03 Markov E=    -408.6997526     t=   183918.6
Qu      47220 E=     -408.6997615072 steps=  535 RMS= 0.91092E-03 Markov E=    -408.6997526     t=   183920.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47221  did not converge
Qu      47221 E=     -395.2399824954 steps=  996 RMS= 0.29048E-01 Markov E=    -408.6997615     t=   183924.0
Qu      47222 E=     -398.9510928193 steps=  440 RMS= 0.90383E-03 Markov E=    -408.6997615     t=   183925.2
Qu      47223 E=     -403.9949737961 steps=  503 RMS= 0.99712E-03 Markov E=    -408.6997615     t=   183926.8
Qu      47224 E=     -394.7539115823 steps=  359 RMS= 0.92634E-03 Markov E=    -408.6997615     t=   183927.7
Qu      47225 E=     -401.2839875364 steps=  437 RMS= 0.98965E-03 Markov E=    -408.6997615     t=   183929.0
Qu      47226 E=     -403.9949515320 steps=  760 RMS= 0.73933E-03 Markov E=    -408.6997615     t=   183931.6
Qu      47227 E=     -408.6997667714 steps=  415 RMS= 0.94972E-03 Markov E=    -408.6997615     t=   183932.8
Qu      47228 E=     -407.9969153758 steps=  789 RMS= 0.92934E-03 Markov E=    -408.6997668     t=   183935.6
Qu      47229 E=     -403.9949725162 steps=  495 RMS= 0.93161E-03 Markov E=    -408.6997668     t=   183937.1
Qu      47230 E=     -398.9489198020 steps=  420 RMS= 0.96771E-03 Markov E=    -408.6997668     t=   183938.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47231  did not converge
Qu      47231 E=  1740584.7979346630 steps= 6655 RMS= 0.32035E-01 Markov E=    -408.6997668     t=   183967.5
Qu      47232 E=     -389.8312694136 steps=  582 RMS= 0.99313E-03 Markov E=    -408.6997668     t=   183969.4
Qu      47233 E=     -388.8932068392 steps=  524 RMS= 0.87387E-03 Markov E=    -408.6997668     t=   183971.0
Qu      47234 E=     -389.0895780737 steps=  861 RMS= 0.94133E-03 Markov E=    -408.6997668     t=   183974.1
Qu      47235 E=     -403.9949406487 steps=  407 RMS= 0.97477E-03 Markov E=    -408.6997668     t=   183975.2
Qu      47236 E=     -387.7736912955 steps=  564 RMS= 0.64593E-03 Markov E=    -408.6997668     t=   183977.0
Qu      47237 E=     -403.9949330936 steps=  542 RMS= 0.93530E-03 Markov E=    -408.6997668     t=   183978.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47238  did not converge
Qu      47238 E=   418584.4548226782 steps= 7163 RMS= 0.61955E-02 Markov E=    -408.6997668     t=   184010.9
Qu      47239 E=     -392.6341090146 steps=  759 RMS= 0.94956E-03 Markov E=    -408.6997668     t=   184013.5
Qu      47240 E=     -386.5207026266 steps=  750 RMS= 0.61737E-03 Markov E=    -408.6997668     t=   184016.0
Qu      47241 E=     -390.1037088326 steps=  866 RMS= 0.89944E-03 Markov E=    -408.6997668     t=   184019.1
Qu      47242 E=     -408.1338733007 steps=  355 RMS= 0.92169E-03 Markov E=    -408.6997668     t=   184020.0
Qu      47243 E=     -403.9949777944 steps=  442 RMS= 0.52414E-03 Markov E=    -408.6997668     t=   184021.3
Qu      47244 E=     -394.0102764292 steps=  419 RMS= 0.97748E-03 Markov E=    -408.6997668     t=   184022.4
Qu      47245 E=     -393.8911658992 steps=  478 RMS= 0.92230E-03 Markov E=    -408.6997668     t=   184023.8
Qu      47246 E=     -387.4034884956 steps=  761 RMS= 0.84456E-03 Markov E=    -408.6997668     t=   184026.4
Qu      47247 E=     -377.6514136905 steps=  467 RMS= 0.98592E-03 Markov E=    -408.6997668     t=   184027.7
Qu      47248 E=     2115.4439588733 steps=  577 RMS= 0.92475E-03 Markov E=    -408.6997668     t=   184029.5
Qu      47249 E=     -398.2933380710 steps=  909 RMS= 0.95437E-03 Markov E=    -408.6997668     t=   184032.6
WARNING - Quench   47250  did not converge
Qu      47250 E=   919921.4889694575 steps=10000 RMS= 0.15740     Markov E=    -408.6997668     t=   184076.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      47251 E=     -393.8902755160 steps=  539 RMS= 0.99664E-03 Markov E=    -408.6997668     t=   184078.2
Qu      47252 E=     2918.9588438052 steps=  483 RMS= 0.89766E-03 Markov E=    -408.6997668     t=   184079.6
Qu      47253 E=     -396.9752315124 steps=  517 RMS= 0.99594E-03 Markov E=    -408.6997668     t=   184081.2
Qu      47254 E=     -408.6997705900 steps=  402 RMS= 0.84723E-03 Markov E=    -408.6997668     t=   184082.3
Qu      47255 E=     -408.6997563914 steps=  359 RMS= 0.98976E-03 Markov E=    -408.6997706     t=   184083.3
Qu      47256 E=     -387.1898728947 steps=  688 RMS= 0.86891E-03 Markov E=    -408.6997564     t=   184085.6
Qu      47257 E=     -385.2607451626 steps=  682 RMS= 0.94282E-03 Markov E=    -408.6997564     t=   184087.8
Qu      47258 E=     -408.6997520609 steps=  438 RMS= 0.94451E-03 Markov E=    -408.6997564     t=   184089.0
Qu      47259 E=     -408.6997852726 steps=  493 RMS= 0.95902E-03 Markov E=    -408.6997521     t=   184090.5
Qu      47260 E=     -403.9949689453 steps=  628 RMS= 0.97581E-03 Markov E=    -408.6997853     t=   184092.6
Qu      47261 E=     -378.7701884741 steps=  874 RMS= 0.59167E-03 Markov E=    -408.6997853     t=   184095.7
Qu      47262 E=     2984.8292270933 steps=  824 RMS= 0.84442E-03 Markov E=    -408.6997853     t=   184098.6
Qu      47263 E=     -399.2857679185 steps=  706 RMS= 0.87954E-03 Markov E=    -408.6997853     t=   184101.0
Qu      47264 E=     -404.0017304579 steps=  554 RMS= 0.99824E-03 Markov E=    -408.6997853     t=   184102.7
Qu      47265 E=     -408.6997429351 steps=  388 RMS= 0.95046E-03 Markov E=    -408.6997853     t=   184103.8
Qu      47266 E=     -403.9949759917 steps=  477 RMS= 0.89525E-03 Markov E=    -408.6997429     t=   184105.2
Qu      47267 E=     -408.7243878411 steps=  691 RMS= 0.95160E-03 Markov E=    -408.6997429     t=   184107.5
Qu      47268 E=     -391.7045078415 steps=  838 RMS= 0.95158E-03 Markov E=    -408.7243878     t=   184110.4
Qu      47269 E=     -403.9949716505 steps=  504 RMS= 0.66689E-03 Markov E=    -408.7243878     t=   184112.0
Qu      47270 E=     -408.6997455379 steps=  277 RMS= 0.95706E-03 Markov E=    -408.7243878     t=   184112.6
Qu      47271 E=     -398.4645294459 steps=  394 RMS= 0.80599E-03 Markov E=    -408.6997455     t=   184113.7
Qu      47272 E=     2094.3374208061 steps=  709 RMS= 0.95744E-03 Markov E=    -408.6997455     t=   184116.1
Qu      47273 E=     -408.7242963322 steps=  697 RMS= 0.85685E-03 Markov E=    -408.6997455     t=   184118.5
Qu      47274 E=     -403.9949669655 steps=  374 RMS= 0.94199E-03 Markov E=    -408.7242963     t=   184119.5
Qu      47275 E=     -392.4075379508 steps=  543 RMS= 0.77754E-03 Markov E=    -408.7242963     t=   184121.2
Qu      47276 E=     -408.6997505826 steps=  308 RMS= 0.97425E-03 Markov E=    -408.7242963     t=   184121.9
Qu      47277 E=     -408.6997365776 steps=  367 RMS= 0.95251E-03 Markov E=    -408.6997506     t=   184122.9
Qu      47278 E=     -403.9949699156 steps=  649 RMS= 0.87381E-03 Markov E=    -408.6997366     t=   184125.0
Qu      47279 E=     -390.9152840172 steps=  731 RMS= 0.68488E-03 Markov E=    -408.6997366     t=   184127.5
Qu      47280 E=     -390.8677133692 steps=  766 RMS= 0.73389E-03 Markov E=    -408.6997366     t=   184130.2
Qu      47281 E=     -408.6997440111 steps=  334 RMS= 0.97446E-03 Markov E=    -408.6997366     t=   184131.1
Qu      47282 E=     -400.2409407307 steps=  594 RMS= 0.92906E-03 Markov E=    -408.6997440     t=   184133.0
Qu      47283 E=     -397.3729039565 steps=  505 RMS= 0.97068E-03 Markov E=    -408.6997440     t=   184134.5
Qu      47284 E=     -384.8880614882 steps=  728 RMS= 0.94502E-03 Markov E=    -408.6997440     t=   184137.0
Qu      47285 E=     -408.6997292618 steps=  327 RMS= 0.85283E-03 Markov E=    -408.6997440     t=   184137.9
Qu      47286 E=     -403.9718928561 steps=  640 RMS= 0.89085E-03 Markov E=    -408.6997293     t=   184140.0
Qu      47287 E=     -391.7637712804 steps=  771 RMS= 0.77855E-03 Markov E=    -408.6997293     t=   184142.6
Qu      47288 E=     -408.6997646294 steps=  538 RMS= 0.96574E-03 Markov E=    -408.6997293     t=   184144.3
Qu      47289 E=     -389.0548336799 steps=  444 RMS= 0.83674E-03 Markov E=    -408.6997646     t=   184145.5
Qu      47290 E=     -393.5107888011 steps=  743 RMS= 0.95600E-03 Markov E=    -408.6997646     t=   184148.1
Qu      47291 E=     -404.6172486847 steps=  397 RMS= 0.84996E-03 Markov E=    -408.6997646     t=   184149.1
Qu      47292 E=     -383.3094958548 steps=  824 RMS= 0.64163E-03 Markov E=    -408.6997646     t=   184152.1
Qu      47293 E=     -408.6997346449 steps=  347 RMS= 0.94435E-03 Markov E=    -408.6997646     t=   184153.0
Qu      47294 E=     -403.9949438958 steps=  396 RMS= 0.96215E-03 Markov E=    -408.6997346     t=   184154.1
Qu      47295 E=     -389.9677873027 steps=  650 RMS= 0.74498E-03 Markov E=    -408.6997346     t=   184156.2
Qu      47296 E=     -408.6997392404 steps=  346 RMS= 0.94206E-03 Markov E=    -408.6997346     t=   184157.1
Qu      47297 E=     -404.3036652709 steps=  448 RMS= 0.92173E-03 Markov E=    -408.6997392     t=   184158.4
Qu      47298 E=     -403.9949527428 steps=  500 RMS= 0.95295E-03 Markov E=    -408.6997392     t=   184159.9
Qu      47299 E=     -392.6441421478 steps=  798 RMS= 0.95501E-03 Markov E=    -408.6997392     t=   184162.6
Qu      47300 E=     -403.9948972715 steps=  415 RMS= 0.93026E-03 Markov E=    -408.6997392     t=   184163.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      47301 E=     -394.7539516449 steps=  490 RMS= 0.82913E-03 Markov E=    -408.6997392     t=   184165.3
Qu      47302 E=     -408.1338359097 steps=  360 RMS= 0.98841E-03 Markov E=    -408.6997392     t=   184166.3
Qu      47303 E=     -385.7003529913 steps=  626 RMS= 0.99878E-03 Markov E=    -408.1338359     t=   184168.2
Qu      47304 E=     -393.7164569324 steps=  739 RMS= 0.91706E-03 Markov E=    -408.1338359     t=   184170.7
Qu      47305 E=     -404.2216764544 steps=  474 RMS= 0.90407E-03 Markov E=    -408.1338359     t=   184172.1
Qu      47306 E=     -392.1613428430 steps=  609 RMS= 0.83279E-03 Markov E=    -408.1338359     t=   184174.1
Qu      47307 E=     -408.1338532043 steps=  375 RMS= 0.99323E-03 Markov E=    -408.1338359     t=   184175.1
Qu      47308 E=     -408.1338700905 steps=  372 RMS= 0.89314E-03 Markov E=    -408.1338532     t=   184176.1
Qu      47309 E=     -408.1338236490 steps=  333 RMS= 0.95912E-03 Markov E=    -408.1338701     t=   184176.9
Qu      47310 E=     -395.9696510024 steps=  364 RMS= 0.93285E-03 Markov E=    -408.1338236     t=   184177.9
Qu      47311 E=     -395.2768750051 steps=  461 RMS= 0.98994E-03 Markov E=    -408.1338236     t=   184179.2
Qu      47312 E=     -408.1338669631 steps=  341 RMS= 0.87255E-03 Markov E=    -408.1338236     t=   184180.1
Qu      47313 E=     -408.1338032349 steps=  315 RMS= 0.83894E-03 Markov E=    -408.1338670     t=   184180.9
Qu      47314 E=     -403.9949740746 steps=  471 RMS= 0.94836E-03 Markov E=    -408.1338032     t=   184182.3
Qu      47315 E=     -404.2216599332 steps=  419 RMS= 0.74405E-03 Markov E=    -408.1338032     t=   184183.5
Qu      47316 E=     -408.1338485082 steps=  359 RMS= 0.86149E-03 Markov E=    -408.1338032     t=   184184.4
Qu      47317 E=     -401.8649480455 steps=  423 RMS= 0.98116E-03 Markov E=    -408.1338485     t=   184185.6
Qu      47318 E=     -404.2216777174 steps=  449 RMS= 0.88636E-03 Markov E=    -408.1338485     t=   184186.9
Qu      47319 E=     -404.2216582304 steps=  421 RMS= 0.96851E-03 Markov E=    -408.1338485     t=   184188.1
Qu      47320 E=     -404.2216742216 steps=  410 RMS= 0.88462E-03 Markov E=    -408.1338485     t=   184189.2
Qu      47321 E=     -393.0774368123 steps=  539 RMS= 0.83425E-03 Markov E=    -408.1338485     t=   184190.9
Qu      47322 E=     -390.8495183966 steps=  461 RMS= 0.88058E-03 Markov E=    -408.1338485     t=   184192.2
Qu      47323 E=     3281.5120003253 steps=  837 RMS= 0.88805E-03 Markov E=    -408.1338485     t=   184195.1
Qu      47324 E=     -382.7598110470 steps=  432 RMS= 0.76063E-03 Markov E=    -408.1338485     t=   184196.3
Qu      47325 E=     -408.1338482406 steps=  362 RMS= 0.85513E-03 Markov E=    -408.1338485     t=   184197.3
Qu      47326 E=     -404.2216528314 steps=  529 RMS= 0.94092E-03 Markov E=    -408.1338482     t=   184198.9
Qu      47327 E=     -404.2216658155 steps=  388 RMS= 0.78336E-03 Markov E=    -408.1338482     t=   184200.0
Qu      47328 E=     -404.2216450784 steps=  381 RMS= 0.96490E-03 Markov E=    -404.2216658     t=   184201.0
Qu      47329 E=     -400.3707881132 steps=  423 RMS= 0.85216E-03 Markov E=    -404.2216451     t=   184202.2
Qu      47330 E=     -404.2216346448 steps=  467 RMS= 0.82350E-03 Markov E=    -404.2216451     t=   184203.6
Qu      47331 E=     -404.2216336976 steps=  375 RMS= 0.85105E-03 Markov E=    -404.2216346     t=   184204.6
Qu      47332 E=     -393.9194078177 steps=  673 RMS= 0.62618E-03 Markov E=    -404.2216337     t=   184206.8
Qu      47333 E=     -408.1338686736 steps=  489 RMS= 0.93297E-03 Markov E=    -404.2216337     t=   184208.3
Qu      47334 E=     -398.7681090373 steps=  495 RMS= 0.92659E-03 Markov E=    -408.1338687     t=   184209.8
Qu      47335 E=     -394.6778804350 steps=  865 RMS= 0.94859E-03 Markov E=    -408.1338687     t=   184212.9
Qu      47336 E=     -404.2216714018 steps=  444 RMS= 0.93606E-03 Markov E=    -408.1338687     t=   184214.2
Qu      47337 E=     -394.2995829576 steps=  559 RMS= 0.90464E-03 Markov E=    -408.1338687     t=   184215.9
Qu      47338 E=     -408.1338710985 steps=  411 RMS= 0.82820E-03 Markov E=    -408.1338687     t=   184217.1
Qu      47339 E=     -393.1158601111 steps=  654 RMS= 0.96084E-03 Markov E=    -408.1338711     t=   184219.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47340  did not converge
Qu      47340 E=   418151.8446082715 steps= 6049 RMS= 0.52289E-02 Markov E=    -408.1338711     t=   184246.5
Qu      47341 E=     -404.2216399630 steps=  663 RMS= 0.78413E-03 Markov E=    -408.1338711     t=   184248.7
Qu      47342 E=     -394.8754256259 steps=  831 RMS= 0.91237E-03 Markov E=    -408.1338711     t=   184251.7
Qu      47343 E=     -381.9986963415 steps=  874 RMS= 0.75801E-03 Markov E=    -408.1338711     t=   184254.7
WARNING - Quench   47344  did not converge
Qu      47344 E=  1256580.4907439270 steps=10000 RMS=  1.0114     Markov E=    -408.1338711     t=   184307.1
Qu      47345 E=     -404.2283117088 steps=  784 RMS= 0.63525E-03 Markov E=    -408.1338711     t=   184310.4
Qu      47346 E=     -395.8477398080 steps=  700 RMS= 0.82755E-03 Markov E=    -408.1338711     t=   184313.2
Qu      47347 E=     -386.3160073724 steps=  691 RMS= 0.89098E-03 Markov E=    -408.1338711     t=   184315.9
Qu      47348 E=     -404.2216647777 steps=  442 RMS= 0.91181E-03 Markov E=    -408.1338711     t=   184317.3
Qu      47349 E=     -408.1338774246 steps=  377 RMS= 0.58105E-03 Markov E=    -408.1338711     t=   184318.5
Qu      47350 E=     -392.2973154593 steps= 1043 RMS= 0.69964E-03 Markov E=    -408.1338774     t=   184323.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      47351 E=     -394.2147739877 steps=  522 RMS= 0.98938E-03 Markov E=    -408.1338774     t=   184325.2
Qu      47352 E=     -408.6997249066 steps=  354 RMS= 0.91674E-03 Markov E=    -408.1338774     t=   184326.2
Qu      47353 E=     -408.6997505177 steps=  316 RMS= 0.90549E-03 Markov E=    -408.6997249     t=   184327.1
Qu      47354 E=     -395.0049995545 steps=  432 RMS= 0.98939E-03 Markov E=    -408.6997505     t=   184328.5
Qu      47355 E=     -403.9949763788 steps=  444 RMS= 0.85634E-03 Markov E=    -408.6997505     t=   184329.9
Qu      47356 E=     -408.6998096803 steps=  446 RMS= 0.87847E-03 Markov E=    -408.6997505     t=   184331.3
Qu      47357 E=     -395.9049546425 steps=  427 RMS= 0.80890E-03 Markov E=    -408.6998097     t=   184332.7
Qu      47358 E=     -392.8719346545 steps=  706 RMS= 0.99937E-03 Markov E=    -408.6998097     t=   184335.4
Qu      47359 E=     -403.9948862457 steps=  510 RMS= 0.92367E-03 Markov E=    -408.6998097     t=   184337.2
Qu      47360 E=     -389.7047685514 steps=  473 RMS= 0.53139E-03 Markov E=    -408.6998097     t=   184338.8
Qu      47361 E=     -403.9948658161 steps=  646 RMS= 0.66397E-03 Markov E=    -408.6998097     t=   184341.3
Qu      47362 E=     -383.5042504639 steps=  673 RMS= 0.68587E-03 Markov E=    -408.6998097     t=   184343.9
Qu      47363 E=     -408.6997550738 steps=  402 RMS= 0.94996E-03 Markov E=    -408.6998097     t=   184345.1
Qu      47364 E=     3268.8634136109 steps=  786 RMS= 0.80026E-03 Markov E=    -408.6997551     t=   184348.4
Qu      47365 E=     -403.9949736198 steps=  444 RMS= 0.83527E-03 Markov E=    -408.6997551     t=   184349.9
Qu      47366 E=     -397.0673277060 steps=  738 RMS= 0.98626E-03 Markov E=    -408.6997551     t=   184352.9
Qu      47367 E=     -403.9949592210 steps=  456 RMS= 0.96415E-03 Markov E=    -408.6997551     t=   184354.4
Qu      47368 E=     -389.8841309841 steps=  675 RMS= 0.85438E-03 Markov E=    -408.6997551     t=   184357.1
Qu      47369 E=     -403.9949583777 steps=  442 RMS= 0.82702E-03 Markov E=    -408.6997551     t=   184358.6
Qu      47370 E=     -403.9909734031 steps=  667 RMS= 0.98000E-03 Markov E=    -408.6997551     t=   184361.2
Qu      47371 E=     -403.9949656466 steps=  432 RMS= 0.97686E-03 Markov E=    -408.6997551     t=   184362.7
Qu      47372 E=     -398.1681810398 steps=  391 RMS= 0.89982E-03 Markov E=    -408.6997551     t=   184363.8
Qu      47373 E=     -404.0306552698 steps=  431 RMS= 0.98276E-03 Markov E=    -408.6997551     t=   184365.2
Qu      47374 E=     -408.1338650018 steps=  392 RMS= 0.92737E-03 Markov E=    -408.6997551     t=   184366.4
Qu      47375 E=     -386.0280954364 steps=  884 RMS= 0.93290E-03 Markov E=    -408.6997551     t=   184370.5
Qu      47376 E=     -373.9333792292 steps=  615 RMS= 0.96421E-03 Markov E=    -408.6997551     t=   184372.9
Qu      47377 E=     -395.7875555618 steps=  648 RMS= 0.99932E-03 Markov E=    -408.6997551     t=   184375.4
Qu      47378 E=     -395.9049252307 steps=  407 RMS= 0.91801E-03 Markov E=    -408.6997551     t=   184376.7
Qu      47379 E=     -396.0771212766 steps=  385 RMS= 0.94122E-03 Markov E=    -408.6997551     t=   184377.8
Qu      47380 E=     -375.6554392484 steps=  688 RMS= 0.72299E-03 Markov E=    -408.6997551     t=   184380.6
Qu      47381 E=     -403.9949575952 steps=  438 RMS= 0.83077E-03 Markov E=    -408.6997551     t=   184382.1
Qu      47382 E=     -408.6997489246 steps=  313 RMS= 0.83735E-03 Markov E=    -408.6997551     t=   184382.9
Qu      47383 E=     -403.9949247976 steps=  426 RMS= 0.99513E-03 Markov E=    -408.6997489     t=   184384.3
Qu      47384 E=     -403.9949589034 steps=  401 RMS= 0.90882E-03 Markov E=    -408.6997489     t=   184385.5
Qu      47385 E=     -403.9949722300 steps=  421 RMS= 0.95887E-03 Markov E=    -408.6997489     t=   184386.9
Qu      47386 E=     -406.4898220109 steps=  325 RMS= 0.77369E-03 Markov E=    -408.6997489     t=   184387.8
Qu      47387 E=     -392.5032950889 steps=  560 RMS= 0.76168E-03 Markov E=    -408.6997489     t=   184389.8
Qu      47388 E=     -403.9995199605 steps=  751 RMS= 0.97725E-03 Markov E=    -408.6997489     t=   184392.9
Qu      47389 E=     -403.8543424052 steps=  434 RMS= 0.79609E-03 Markov E=    -408.6997489     t=   184394.2
Qu      47390 E=     -397.1855523488 steps=  440 RMS= 0.77605E-03 Markov E=    -403.8543424     t=   184395.6
Qu      47391 E=     -391.3571183383 steps=  652 RMS= 0.94527E-03 Markov E=    -403.8543424     t=   184398.2
Qu      47392 E=     -395.3441287985 steps=  379 RMS= 0.94261E-03 Markov E=    -403.8543424     t=   184399.3
Qu      47393 E=     -384.8496232788 steps=  722 RMS= 0.95445E-03 Markov E=    -403.8543424     t=   184402.2
Qu      47394 E=     -403.8542846587 steps=  276 RMS= 0.93387E-03 Markov E=    -403.8543424     t=   184402.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47395  did not converge
Qu      47395 E=   406239.9548173017 steps= 8667 RMS= 0.81690E-02 Markov E=    -403.8542847     t=   184453.0
Qu      47396 E=     -403.8543408094 steps=  633 RMS= 0.85638E-03 Markov E=    -403.8542847     t=   184455.5
Qu      47397 E=     -379.4946073225 steps=  745 RMS= 0.97606E-03 Markov E=    -403.8543408     t=   184458.7
Qu      47398 E=     -396.3733031674 steps=  752 RMS= 0.95684E-03 Markov E=    -403.8543408     t=   184461.9
Qu      47399 E=     -397.1855409918 steps=  493 RMS= 0.85156E-03 Markov E=    -403.8543408     t=   184463.6
Qu      47400 E=     -402.3046998945 steps=  639 RMS= 0.95682E-03 Markov E=    -403.8543408     t=   184466.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      47401 E=     -403.8543249738 steps=  324 RMS= 0.99676E-03 Markov E=    -403.8543408     t=   184467.1
Qu      47402 E=     -403.8543441557 steps=  380 RMS= 0.85680E-03 Markov E=    -403.8543250     t=   184468.3
Qu      47403 E=     -403.9949496642 steps=  883 RMS= 0.95455E-03 Markov E=    -403.8543442     t=   184472.3
Qu      47404 E=     -393.5107607987 steps=  747 RMS= 0.90241E-03 Markov E=    -403.9949497     t=   184475.4
Qu      47405 E=     -391.7669648394 steps=  461 RMS= 0.77989E-03 Markov E=    -403.9949497     t=   184476.9
Qu      47406 E=     -403.9949407833 steps=  689 RMS= 0.91368E-03 Markov E=    -403.9949497     t=   184479.8
Qu      47407 E=     -403.9949689868 steps=  350 RMS= 0.80851E-03 Markov E=    -403.9949408     t=   184480.9
Qu      47408 E=     -403.9949683260 steps=  399 RMS= 0.99024E-03 Markov E=    -403.9949690     t=   184482.1
Qu      47409 E=     -403.9949447686 steps=  342 RMS= 0.93347E-03 Markov E=    -403.9949683     t=   184483.1
Qu      47410 E=     2511.2374195458 steps=  934 RMS= 0.80817E-03 Markov E=    -403.9949448     t=   184487.2
Qu      47411 E=     -408.6998087907 steps=  643 RMS= 0.91372E-03 Markov E=    -403.9949448     t=   184489.8
Qu      47412 E=     -401.6001108427 steps=  395 RMS= 0.97832E-03 Markov E=    -408.6998088     t=   184491.0
Qu      47413 E=     -403.9949718951 steps=  579 RMS= 0.90151E-03 Markov E=    -408.6998088     t=   184493.2
Qu      47414 E=     -403.9949481862 steps=  451 RMS= 0.88385E-03 Markov E=    -408.6998088     t=   184494.7
Qu      47415 E=     -379.7013259763 steps=  788 RMS= 0.99674E-03 Markov E=    -408.6998088     t=   184498.0
Qu      47416 E=     -395.9049481335 steps=  410 RMS= 0.97046E-03 Markov E=    -408.6998088     t=   184499.3
Qu      47417 E=     -399.0327074279 steps=  408 RMS= 0.93461E-03 Markov E=    -408.6998088     t=   184500.6
Qu      47418 E=     2523.1494270464 steps=  483 RMS= 0.81780E-03 Markov E=    -408.6998088     t=   184502.3
Qu      47419 E=     -403.9949595224 steps=  403 RMS= 0.82443E-03 Markov E=    -408.6998088     t=   184503.6
Qu      47420 E=     -408.6997546198 steps=  400 RMS= 0.67648E-03 Markov E=    -408.6998088     t=   184504.8
Qu      47421 E=     -408.6997393584 steps=  319 RMS= 0.82336E-03 Markov E=    -408.6997546     t=   184505.7
Qu      47422 E=     -403.9949733132 steps=  401 RMS= 0.94418E-03 Markov E=    -408.6997394     t=   184506.9
Qu      47423 E=     -403.9949486587 steps=  444 RMS= 0.98036E-03 Markov E=    -408.6997394     t=   184508.4
Qu      47424 E=     -408.6997484473 steps=  334 RMS= 0.83083E-03 Markov E=    -408.6997394     t=   184509.4
Qu      47425 E=     -408.6997241589 steps=  381 RMS= 0.72737E-03 Markov E=    -408.6997484     t=   184510.5
Qu      47426 E=     -396.0776329848 steps=  527 RMS= 0.92910E-03 Markov E=    -408.6997242     t=   184512.4
Qu      47427 E=     -403.9949711367 steps=  434 RMS= 0.83314E-03 Markov E=    -408.6997242     t=   184513.8
Qu      47428 E=     -396.0771164329 steps=  457 RMS= 0.85832E-03 Markov E=    -408.6997242     t=   184515.3
Qu      47429 E=     -403.0567215008 steps=  480 RMS= 0.86429E-03 Markov E=    -408.6997242     t=   184516.9
Qu      47430 E=     -408.6997481090 steps=  366 RMS= 0.93713E-03 Markov E=    -408.6997242     t=   184518.0
Qu      47431 E=     -403.9949741095 steps=  481 RMS= 0.85616E-03 Markov E=    -408.6997481     t=   184519.6
Qu      47432 E=     -408.6997331508 steps=  301 RMS= 0.97504E-03 Markov E=    -408.6997481     t=   184520.4
Qu      47433 E=     -408.6997635135 steps=  352 RMS= 0.93601E-03 Markov E=    -408.6997332     t=   184521.4
Qu      47434 E=     -408.6997466377 steps=  308 RMS= 0.99786E-03 Markov E=    -408.6997635     t=   184522.3
Qu      47435 E=     -391.8907969480 steps=  776 RMS= 0.90490E-03 Markov E=    -408.6997466     t=   184525.5
Qu      47436 E=     -396.0771038380 steps=  455 RMS= 0.84733E-03 Markov E=    -408.6997466     t=   184527.0
Qu      47437 E=     -403.9949476946 steps=  361 RMS= 0.93815E-03 Markov E=    -408.6997466     t=   184528.0
Qu      47438 E=     2918.9588417626 steps=  790 RMS= 0.65786E-03 Markov E=    -408.6997466     t=   184531.3
Qu      47439 E=     -389.3290967388 steps=  758 RMS= 0.83393E-03 Markov E=    -408.6997466     t=   184534.4
Qu      47440 E=     -391.8382767437 steps=  427 RMS= 0.93924E-03 Markov E=    -408.6997466     t=   184535.7
Qu      47441 E=     -408.6997469058 steps=  472 RMS= 0.87959E-03 Markov E=    -408.6997466     t=   184537.3
Qu      47442 E=     -408.6997633670 steps=  491 RMS= 0.98296E-03 Markov E=    -408.6997469     t=   184538.9
Qu      47443 E=     -391.3308643267 steps=  370 RMS= 0.79841E-03 Markov E=    -408.6997634     t=   184540.0
Qu      47444 E=     -398.1733934491 steps=  460 RMS= 0.98890E-03 Markov E=    -408.6997634     t=   184541.5
Qu      47445 E=     -390.9099019413 steps=  522 RMS= 0.94307E-03 Markov E=    -408.6997634     t=   184543.3
Qu      47446 E=     -403.9949642318 steps=  398 RMS= 0.85190E-03 Markov E=    -408.6997634     t=   184544.6
Qu      47447 E=     -403.9949687270 steps=  475 RMS= 0.98372E-03 Markov E=    -408.6997634     t=   184546.2
Qu      47448 E=     -401.2034436096 steps=  457 RMS= 0.95091E-03 Markov E=    -408.6997634     t=   184547.7
Qu      47449 E=     -395.3797395708 steps=  526 RMS= 0.95350E-03 Markov E=    -408.6997634     t=   184549.6
Qu      47450 E=     -395.1433017357 steps=  896 RMS= 0.84505E-03 Markov E=    -408.6997634     t=   184553.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      47451 E=     -408.6997429454 steps=  305 RMS= 0.93285E-03 Markov E=    -408.6997634     t=   184554.3
Qu      47452 E=     -399.8130385657 steps=  471 RMS= 0.93967E-03 Markov E=    -408.6997429     t=   184555.8
Qu      47453 E=     -391.7703899934 steps=  688 RMS= 0.93161E-03 Markov E=    -408.6997429     t=   184558.6
Qu      47454 E=     2094.6867693457 steps=  653 RMS= 0.72122E-03 Markov E=    -408.6997429     t=   184561.2
Qu      47455 E=     -396.0770946825 steps=  441 RMS= 0.81782E-03 Markov E=    -408.6997429     t=   184562.7
Qu      47456 E=     -408.6997335818 steps=  349 RMS= 0.88462E-03 Markov E=    -408.6997429     t=   184563.7
Qu      47457 E=     -408.6997442926 steps=  374 RMS= 0.97120E-03 Markov E=    -408.6997336     t=   184564.8
Qu      47458 E=     -404.0053127068 steps=  688 RMS= 0.93095E-03 Markov E=    -408.6997443     t=   184567.5
Qu      47459 E=     -403.9949332703 steps=  492 RMS= 0.83673E-03 Markov E=    -408.6997443     t=   184569.1
Qu      47460 E=     -405.8531468562 steps=  504 RMS= 0.88331E-03 Markov E=    -408.6997443     t=   184570.9
Qu      47461 E=     -408.6997202186 steps=  260 RMS= 0.92918E-03 Markov E=    -408.6997443     t=   184571.6
Qu      47462 E=     -403.9949577606 steps=  424 RMS= 0.99390E-03 Markov E=    -408.6997202     t=   184572.9
Qu      47463 E=     -408.6997470907 steps=  360 RMS= 0.99898E-03 Markov E=    -408.6997202     t=   184573.9
Qu      47464 E=     -400.8117272363 steps=  550 RMS= 0.92378E-03 Markov E=    -408.6997471     t=   184575.9
Qu      47465 E=     -408.6997498544 steps=  327 RMS= 0.89886E-03 Markov E=    -408.6997471     t=   184576.8
Qu      47466 E=     -403.9949683694 steps=  464 RMS= 0.78135E-03 Markov E=    -408.6997499     t=   184578.4
Qu      47467 E=     -408.6997499703 steps=  319 RMS= 0.93225E-03 Markov E=    -408.6997499     t=   184579.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47468  did not converge
Qu      47468 E=   919931.0080611852 steps= 9969 RMS= 0.25268E-01 Markov E=    -408.6997500     t=   184635.6
Qu      47469 E=     -403.9949717625 steps=  456 RMS= 0.90623E-03 Markov E=    -408.6997500     t=   184637.2
Qu      47470 E=     -380.7064986234 steps=  432 RMS= 0.90614E-03 Markov E=    -408.6997500     t=   184638.6
Qu      47471 E=     -408.6997617345 steps=  348 RMS= 0.67269E-03 Markov E=    -408.6997500     t=   184639.6
Qu      47472 E=     -403.9949691212 steps=  424 RMS= 0.94977E-03 Markov E=    -408.6997617     t=   184641.0
Qu      47473 E=     -403.9955500943 steps=  663 RMS= 0.93783E-03 Markov E=    -408.6997617     t=   184643.6
Qu      47474 E=     -392.3216476173 steps=  598 RMS= 0.78582E-03 Markov E=    -408.6997617     t=   184645.9
Qu      47475 E=     -403.9949769867 steps=  630 RMS= 0.76204E-03 Markov E=    -408.6997617     t=   184648.3
Qu      47476 E=     -408.6997576133 steps=  509 RMS= 0.97881E-03 Markov E=    -408.6997617     t=   184650.1
Qu      47477 E=     -389.3583334643 steps=  739 RMS= 0.93913E-03 Markov E=    -408.6997576     t=   184653.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47478  did not converge
Qu      47478 E=   609774.7198074406 steps= 5481 RMS= 0.47838E-02 Markov E=    -408.6997576     t=   184684.4
Qu      47479 E=     -403.9949657683 steps=  432 RMS= 0.93186E-03 Markov E=    -408.6997576     t=   184685.8
Qu      47480 E=     -395.9049499696 steps=  353 RMS= 0.95333E-03 Markov E=    -408.6997576     t=   184686.8
Qu      47481 E=     -403.9949720739 steps=  472 RMS= 0.92187E-03 Markov E=    -408.6997576     t=   184688.4
Qu      47482 E=     -389.6577042992 steps=  668 RMS= 0.87436E-03 Markov E=    -408.6997576     t=   184691.0
Qu      47483 E=     -392.6340668520 steps=  678 RMS= 0.85858E-03 Markov E=    -408.6997576     t=   184693.7
Qu      47484 E=     -408.6997428886 steps=  287 RMS= 0.84387E-03 Markov E=    -408.6997576     t=   184694.5
Qu      47485 E=     -408.7232823344 steps=  378 RMS= 0.99907E-03 Markov E=    -408.6997429     t=   184695.6
Qu      47486 E=     -408.7232615041 steps=  356 RMS= 0.90263E-03 Markov E=    -408.7232823     t=   184696.6
Qu      47487 E=     -408.7232710675 steps=  412 RMS= 0.98208E-03 Markov E=    -408.7232615     t=   184697.9
Qu      47488 E=     -408.7232851884 steps=  447 RMS= 0.95839E-03 Markov E=    -408.7232711     t=   184699.4
Qu      47489 E=   147606.0966547191 steps= 5200 RMS= 0.95588E-03 Markov E=    -408.7232852     t=   184728.1
Qu      47490 E=     -404.3036573350 steps=  525 RMS= 0.82502E-03 Markov E=    -408.7232852     t=   184730.0
Qu      47491 E=     -395.4415128488 steps=  752 RMS= 0.78681E-03 Markov E=    -408.7232852     t=   184733.2
Qu      47492 E=     -408.7463380528 steps=  658 RMS= 0.94250E-03 Markov E=    -408.7232852     t=   184735.9
Qu      47493 E=     -408.7232860637 steps=  381 RMS= 0.86655E-03 Markov E=    -408.7463381     t=   184737.0
Qu      47494 E=     -408.2398432310 steps=  732 RMS= 0.85575E-03 Markov E=    -408.7232861     t=   184740.0
Qu      47495 E=     -377.8014168752 steps=  585 RMS= 0.84929E-03 Markov E=    -408.7232861     t=   184742.2
Qu      47496 E=     -395.1361866981 steps=  634 RMS= 0.98146E-03 Markov E=    -408.7232861     t=   184744.7
Qu      47497 E=     -408.7232754900 steps=  381 RMS= 0.94764E-03 Markov E=    -408.7232861     t=   184745.8
Qu      47498 E=     -387.1288743987 steps=  890 RMS= 0.98829E-03 Markov E=    -408.7232755     t=   184749.7
Qu      47499 E=     -403.9949482926 steps=  635 RMS= 0.82465E-03 Markov E=    -408.7232755     t=   184752.2
Qu      47500 E=     -408.7232501031 steps=  374 RMS= 0.99089E-03 Markov E=    -408.7232755     t=   184753.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      47501 E=     -388.6941956763 steps=  687 RMS= 0.86204E-03 Markov E=    -408.7232501     t=   184756.1
Qu      47502 E=     -403.9949390710 steps=  619 RMS= 0.89136E-03 Markov E=    -408.7232501     t=   184758.5
Qu      47503 E=     -385.8285529384 steps=  810 RMS= 0.81064E-03 Markov E=    -408.7232501     t=   184762.0
Qu      47504 E=     -404.3035881887 steps=  551 RMS= 0.89905E-03 Markov E=    -408.7232501     t=   184764.0
Qu      47505 E=     -408.7232871499 steps=  438 RMS= 0.97272E-03 Markov E=    -408.7232501     t=   184765.4
Qu      47506 E=     -408.7232865070 steps=  769 RMS= 0.92525E-03 Markov E=    -408.7232871     t=   184768.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47507  did not converge
Qu      47507 E=   418576.9917332961 steps= 5224 RMS= 0.25565E-02 Markov E=    -408.7232865     t=   184797.4
Qu      47508 E=     -403.0522073627 steps=  579 RMS= 0.84662E-03 Markov E=    -408.7232865     t=   184799.6
Qu      47509 E=     -397.9174381308 steps=  361 RMS= 0.89085E-03 Markov E=    -408.7232865     t=   184800.6
Qu      47510 E=     -408.7232800802 steps=  805 RMS= 0.72426E-03 Markov E=    -408.7232865     t=   184804.1
Qu      47511 E=   418576.9918631237 steps= 6674 RMS= 0.94891E-03 Markov E=    -408.7232801     t=   184842.1
Qu      47512 E=     -400.6073870531 steps=  510 RMS= 0.81964E-03 Markov E=    -408.7232801     t=   184843.9
Qu      47513 E=     -391.3395599459 steps=  901 RMS= 0.81595E-03 Markov E=    -408.7232801     t=   184847.9
Qu      47514 E=     -401.1968121722 steps=  651 RMS= 0.94435E-03 Markov E=    -408.7232801     t=   184850.5
Qu      47515 E=     3283.7111737742 steps=  921 RMS= 0.45083E-03 Markov E=    -408.7232801     t=   184854.6
Qu      47516 E=     -403.9949593160 steps=  513 RMS= 0.97346E-03 Markov E=    -408.7232801     t=   184856.4
Qu      47517 E=     -404.3082893044 steps=  623 RMS= 0.88124E-03 Markov E=    -408.7232801     t=   184858.8
Qu      47518 E=     -404.3036844626 steps=  463 RMS= 0.87926E-03 Markov E=    -408.7232801     t=   184860.3
Qu      47519 E=     -396.2912758753 steps=  497 RMS= 0.93163E-03 Markov E=    -408.7232801     t=   184862.0
Qu      47520 E=     -408.7232712452 steps=  408 RMS= 0.94906E-03 Markov E=    -408.7232801     t=   184863.4
Qu      47521 E=     -394.1860288779 steps=  491 RMS= 0.97421E-03 Markov E=    -408.7232712     t=   184865.0
Qu      47522 E=     -380.0047057373 steps=  747 RMS= 0.73724E-03 Markov E=    -408.7232712     t=   184868.1
Qu      47523 E=     -401.1879392390 steps=  514 RMS= 0.73975E-03 Markov E=    -408.7232712     t=   184869.9
Qu      47524 E=     -404.3036719909 steps=  422 RMS= 0.84906E-03 Markov E=    -408.7232712     t=   184871.3
Qu      47525 E=     -408.7232667957 steps=  378 RMS= 0.99092E-03 Markov E=    -408.7232712     t=   184872.4
Qu      47526 E=     -408.7232584681 steps=  351 RMS= 0.97238E-03 Markov E=    -408.7232668     t=   184873.4
Qu      47527 E=     -408.7232787125 steps=  306 RMS= 0.82728E-03 Markov E=    -408.7232585     t=   184874.2
Qu      47528 E=     -396.4940439454 steps=  553 RMS= 0.95772E-03 Markov E=    -408.7232787     t=   184876.2
Qu      47529 E=     -404.2704369914 steps=  756 RMS= 0.65669E-03 Markov E=    -408.7232787     t=   184879.3
Qu      47530 E=     -408.7232740979 steps=  459 RMS= 0.93218E-03 Markov E=    -408.7232787     t=   184880.8
Qu      47531 E=     -383.6549210846 steps=  584 RMS= 0.87831E-03 Markov E=    -408.7232741     t=   184883.0
WARNING - Quench   47532  did not converge
Qu      47532 E=  1740579.0989785450 steps=10000 RMS=  3.1862     Markov E=    -408.7232741     t=   184939.9
Qu      47533 E=     -398.3557078218 steps=  465 RMS= 0.82051E-03 Markov E=    -408.7232741     t=   184941.4
Qu      47534 E=     -404.3036805882 steps=  408 RMS= 0.93328E-03 Markov E=    -408.7232741     t=   184942.7
Qu      47535 E=     -404.3035675011 steps=  488 RMS= 0.77979E-03 Markov E=    -408.7232741     t=   184944.4
Qu      47536 E=     -404.4852503946 steps=  488 RMS= 0.88807E-03 Markov E=    -408.7232741     t=   184946.1
Qu      47537 E=     -403.9949836952 steps= 1121 RMS= 0.98822E-03 Markov E=    -408.7232741     t=   184951.2
Qu      47538 E=     -396.7588895034 steps=  692 RMS= 0.99300E-03 Markov E=    -408.7232741     t=   184954.1
Qu      47539 E=     -396.1330106066 steps=  556 RMS= 0.94262E-03 Markov E=    -408.7232741     t=   184956.2
WARNING - Quench   47540  did not converge
Qu      47540 E=   557935.7171698989 steps=10000 RMS= 0.23051     Markov E=    -408.7232741     t=   185011.6
Qu      47541 E=     -399.0327178841 steps=  511 RMS= 0.87839E-03 Markov E=    -408.7232741     t=   185013.4
Qu      47542 E=     -408.7232748644 steps=  734 RMS= 0.94995E-03 Markov E=    -408.7232741     t=   185016.5
Qu      47543 E=     -397.9178361147 steps=  721 RMS= 0.80244E-03 Markov E=    -408.7232749     t=   185019.4
Qu      47544 E=     -403.8806579316 steps=  917 RMS= 0.81286E-03 Markov E=    -408.7232749     t=   185023.4
Qu      47545 E=     -398.9618494289 steps=  489 RMS= 0.90631E-03 Markov E=    -408.7232749     t=   185025.1
Qu      47546 E=     -379.9159698423 steps=  544 RMS= 0.94534E-03 Markov E=    -408.7232749     t=   185027.0
Qu      47547 E=     -403.0522092837 steps=  616 RMS= 0.96378E-03 Markov E=    -408.7232749     t=   185029.4
Qu      47548 E=     -408.7232627186 steps=  504 RMS= 0.99049E-03 Markov E=    -408.7232749     t=   185031.2
Qu      47549 E=     -408.7232634062 steps=  275 RMS= 0.85333E-03 Markov E=    -408.7232627     t=   185031.9
Qu      47550 E=     -395.1447049952 steps=  844 RMS= 0.78212E-03 Markov E=    -408.7232634     t=   185035.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      47551 E=     -397.3728789309 steps=  433 RMS= 0.99753E-03 Markov E=    -408.7232634     t=   185037.0
Qu      47552 E=     -408.7232791857 steps=  494 RMS= 0.97742E-03 Markov E=    -408.7232634     t=   185038.8
Qu      47553 E=     -403.9758871481 steps=  491 RMS= 0.98061E-03 Markov E=    -408.7232792     t=   185040.5
Qu      47554 E=     -408.7232635006 steps=  791 RMS= 0.82982E-03 Markov E=    -408.7232792     t=   185044.0
Qu      47555 E=     -408.7232448040 steps=  334 RMS= 0.84867E-03 Markov E=    -408.7232635     t=   185045.0
Qu      47556 E=     -408.7232866778 steps=  584 RMS= 0.93314E-03 Markov E=    -408.7232448     t=   185047.2
Qu      47557 E=     -404.3036640085 steps=  513 RMS= 0.96396E-03 Markov E=    -408.7232867     t=   185049.0
Qu      47558 E=     -404.3036744050 steps=  409 RMS= 0.83225E-03 Markov E=    -408.7232867     t=   185050.2
Qu      47559 E=     -395.2483402674 steps=  794 RMS= 0.99738E-03 Markov E=    -408.7232867     t=   185053.6
Qu      47560 E=     -404.3036595458 steps=  377 RMS= 0.97200E-03 Markov E=    -408.7232867     t=   185054.7
Qu      47561 E=     -396.0228044615 steps=  431 RMS= 0.91611E-03 Markov E=    -408.7232867     t=   185056.0
Qu      47562 E=     -408.7232741350 steps=  535 RMS= 0.95426E-03 Markov E=    -408.7232867     t=   185058.0
Qu      47563 E=     -408.7232784459 steps=  787 RMS= 0.70469E-03 Markov E=    -408.7232741     t=   185061.3
Qu      47564 E=     -390.3475414276 steps= 1274 RMS= 0.70002E-03 Markov E=    -408.7232784     t=   185067.5
Qu      47565 E=     -400.1825192174 steps=  702 RMS= 0.83478E-03 Markov E=    -408.7232784     t=   185070.4
Qu      47566 E=     -395.1358896579 steps=  622 RMS= 0.91827E-03 Markov E=    -408.7232784     t=   185072.8
Qu      47567 E=     -408.7232650782 steps=  381 RMS= 0.92955E-03 Markov E=    -408.7232784     t=   185074.0
Qu      47568 E=     -404.3036779855 steps=  467 RMS= 0.99684E-03 Markov E=    -408.7232651     t=   185075.6
Qu      47569 E=     -404.3036845360 steps=  516 RMS= 0.98691E-03 Markov E=    -408.7232651     t=   185077.4
Qu      47570 E=     -396.4940135268 steps=  508 RMS= 0.95051E-03 Markov E=    -408.7232651     t=   185079.3
Qu      47571 E=     -403.9949065566 steps=  625 RMS= 0.93254E-03 Markov E=    -408.7232651     t=   185081.7
Qu      47572 E=     -397.3823766902 steps=  892 RMS= 0.93474E-03 Markov E=    -408.7232651     t=   185085.7
Qu      47573 E=     -408.7232535759 steps=  355 RMS= 0.97894E-03 Markov E=    -408.7232651     t=   185086.7
Qu      47574 E=     -404.3036399141 steps=  502 RMS= 0.95466E-03 Markov E=    -408.7232536     t=   185088.5
Qu      47575 E=     -387.1894759551 steps= 1489 RMS= 0.97379E-03 Markov E=    -408.7232536     t=   185095.7
Qu      47576 E=     3279.3489392967 steps=  774 RMS= 0.96600E-03 Markov E=    -408.7232536     t=   185098.9
Qu      47577 E=     -408.7232752540 steps=  417 RMS= 0.92734E-03 Markov E=    -408.7232536     t=   185100.2
Qu      47578 E=     2100.0053540377 steps=  592 RMS= 0.97895E-03 Markov E=    -408.7232753     t=   185102.5
Qu      47579 E=     -389.4600535111 steps=  897 RMS= 0.72315E-03 Markov E=    -408.7232753     t=   185106.5
Qu      47580 E=     -391.6036893697 steps=  709 RMS= 0.92849E-03 Markov E=    -408.7232753     t=   185109.5
Qu      47581 E=     -408.7232884924 steps=  321 RMS= 0.78535E-03 Markov E=    -408.7232753     t=   185110.4
Qu      47582 E=     -408.7464007618 steps=  642 RMS= 0.96636E-03 Markov E=    -408.7232885     t=   185112.9
Qu      47583 E=     -408.7232796542 steps=  814 RMS= 0.91521E-03 Markov E=    -408.7464008     t=   185116.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47584  did not converge
Qu      47584 E=   919925.1189251078 steps= 7380 RMS= 0.30388E-01 Markov E=    -408.7232797     t=   185158.7
Qu      47585 E=     -405.1635466902 steps=  479 RMS= 0.93679E-03 Markov E=    -408.7232797     t=   185160.3
Qu      47586 E=     -408.7232739169 steps=  375 RMS= 0.79686E-03 Markov E=    -408.7232797     t=   185161.5
Qu      47587 E=     -395.3404261757 steps=  525 RMS= 0.80385E-03 Markov E=    -408.7232739     t=   185163.3
Qu      47588 E=     -408.7232677392 steps=  322 RMS= 0.98451E-03 Markov E=    -408.7232739     t=   185164.2
Qu      47589 E=     -391.3542463156 steps=  537 RMS= 0.89014E-03 Markov E=    -408.7232677     t=   185166.1
Qu      47590 E=     -408.7232435894 steps=  301 RMS= 0.92043E-03 Markov E=    -408.7232677     t=   185166.9
Qu      47591 E=     -387.5652319526 steps=  650 RMS= 0.90783E-03 Markov E=    -408.7232436     t=   185169.5
Qu      47592 E=     -388.1132158569 steps=  785 RMS= 0.96147E-03 Markov E=    -408.7232436     t=   185172.7
Qu      47593 E=     -381.0647996305 steps=  486 RMS= 0.87353E-03 Markov E=    -408.7232436     t=   185174.3
Qu      47594 E=     -408.7232546383 steps=  348 RMS= 0.87012E-03 Markov E=    -408.7232436     t=   185175.3
Qu      47595 E=     -404.3050856793 steps=  552 RMS= 0.96792E-03 Markov E=    -408.7232546     t=   185177.3
WARNING - Quench   47596  did not converge
Qu      47596 E=  1734954.3199764630 steps=10000 RMS= 0.43289     Markov E=    -408.7232546     t=   185234.6
Qu      47597 E=     -381.8289281020 steps=  581 RMS= 0.79218E-03 Markov E=    -408.7232546     t=   185236.9
Qu      47598 E=     -408.7232691123 steps=  471 RMS= 0.90518E-03 Markov E=    -408.7232546     t=   185238.5
Qu      47599 E=     -386.0621196905 steps=  772 RMS= 0.88207E-03 Markov E=    -408.7232691     t=   185241.8
Qu      47600 E=     -396.2912501906 steps=  522 RMS= 0.80059E-03 Markov E=    -408.7232691     t=   185243.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      47601 E=   161531.1399357175 steps= 6418 RMS= 0.93210E-03 Markov E=    -408.7232691     t=   185279.2
Qu      47602 E=     -404.3036494748 steps=  394 RMS= 0.95204E-03 Markov E=    -408.7232691     t=   185280.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47603  did not converge
Qu      47603 E=   407366.6347106678 steps= 5591 RMS= 0.45389E-02 Markov E=    -408.7232691     t=   185311.9
Qu      47604 E=     -385.8992846567 steps=  586 RMS= 0.92951E-03 Markov E=    -408.7232691     t=   185314.3
Qu      47605 E=     -397.5348232342 steps=  412 RMS= 0.86845E-03 Markov E=    -408.7232691     t=   185315.6
Qu      47606 E=     -395.1361319036 steps=  768 RMS= 0.83238E-03 Markov E=    -408.7232691     t=   185318.9
Qu      47607 E=     -408.7232873974 steps=  464 RMS= 0.97672E-03 Markov E=    -408.7232691     t=   185320.4
Qu      47608 E=     -400.9148383658 steps=  811 RMS= 0.97330E-03 Markov E=    -408.7232874     t=   185324.0
Qu      47609 E=     -407.6544526846 steps=  391 RMS= 0.95016E-03 Markov E=    -408.7232874     t=   185325.2
Qu      47610 E=     -408.7232639154 steps=  359 RMS= 0.98667E-03 Markov E=    -408.7232874     t=   185326.2
Qu      47611 E=     2937.8908713715 steps=  696 RMS= 0.99564E-03 Markov E=    -408.7232639     t=   185328.9
Qu      47612 E=     -397.6811588621 steps=  535 RMS= 0.87603E-03 Markov E=    -408.7232639     t=   185330.9
Qu      47613 E=     -404.3036526706 steps=  420 RMS= 0.96823E-03 Markov E=    -408.7232639     t=   185332.2
Qu      47614 E=     -403.9949681498 steps=  483 RMS= 0.94702E-03 Markov E=    -408.7232639     t=   185333.9
Qu      47615 E=     -383.0411891407 steps=  682 RMS= 0.99622E-03 Markov E=    -408.7232639     t=   185336.6
Qu      47616 E=     -388.1436359807 steps=  591 RMS= 0.96770E-03 Markov E=    -408.7232639     t=   185338.8
Qu      47617 E=     -408.7232683035 steps=  384 RMS= 0.90217E-03 Markov E=    -408.7232639     t=   185339.9
Qu      47618 E=     -396.8672300215 steps=  720 RMS= 0.76569E-03 Markov E=    -408.7232683     t=   185342.9
Qu      47619 E=     -404.3036652079 steps=  441 RMS= 0.93062E-03 Markov E=    -408.7232683     t=   185344.3
Qu      47620 E=     -408.7232331457 steps=  417 RMS= 0.98109E-03 Markov E=    -408.7232683     t=   185345.6
Qu      47621 E=     -401.8337418374 steps=  391 RMS= 0.93995E-03 Markov E=    -408.7232331     t=   185346.8
Qu      47622 E=     -408.7232605088 steps=  335 RMS= 0.86143E-03 Markov E=    -408.7232331     t=   185347.7
Qu      47623 E=     -408.7232691204 steps=  347 RMS= 0.96704E-03 Markov E=    -408.7232605     t=   185348.7
Qu      47624 E=     -408.7232715449 steps=  351 RMS= 0.90062E-03 Markov E=    -408.7232691     t=   185349.7
Qu      47625 E=     -397.4251918246 steps=  933 RMS= 0.98445E-03 Markov E=    -408.7232715     t=   185353.7
Qu      47626 E=     -408.7232809147 steps=  425 RMS= 0.98725E-03 Markov E=    -408.7232715     t=   185355.0
Qu      47627 E=     -397.6019055365 steps=  655 RMS= 0.81819E-03 Markov E=    -408.7232809     t=   185357.6
Qu      47628 E=     -401.5544343491 steps=  668 RMS= 0.77230E-03 Markov E=    -408.7232809     t=   185360.3
Qu      47629 E=     -388.8698067784 steps=  673 RMS= 0.88077E-03 Markov E=    -408.7232809     t=   185363.0
Qu      47630 E=     -400.6995283218 steps=  502 RMS= 0.88465E-03 Markov E=    -408.7232809     t=   185364.8
Qu      47631 E=     -404.3080026524 steps=  771 RMS= 0.91660E-03 Markov E=    -408.7232809     t=   185368.0
WARNING - Quench   47632  did not converge
Qu      47632 E=  1003918.9396113210 steps=10000 RMS= 0.17603     Markov E=    -408.7232809     t=   185424.4
Qu      47633 E=     -404.3036749200 steps=  470 RMS= 0.85143E-03 Markov E=    -408.7232809     t=   185425.9
Qu      47634 E=     -408.7232847106 steps=  400 RMS= 0.87164E-03 Markov E=    -408.7232809     t=   185427.2
Qu      47635 E=     -408.7232654652 steps=  400 RMS= 0.88340E-03 Markov E=    -408.7232847     t=   185428.4
Qu      47636 E=     -404.3036469822 steps=  436 RMS= 0.93079E-03 Markov E=    -408.7232655     t=   185429.8
Qu      47637 E=     -408.7232887278 steps=  728 RMS= 0.90418E-03 Markov E=    -408.7232655     t=   185432.9
Qu      47638 E=     2934.0237776339 steps=  636 RMS= 0.96733E-03 Markov E=    -408.7232887     t=   185435.4
WARNING - Quench   47639  did not converge
Qu      47639 E=  1014864.9631006800 steps=10000 RMS= 0.38690     Markov E=    -408.7232887     t=   185492.2
Qu      47640 E=     -404.3035846075 steps=  466 RMS= 0.94981E-03 Markov E=    -408.7232887     t=   185493.8
Qu      47641 E=     -385.5821802741 steps=  657 RMS= 0.79296E-03 Markov E=    -408.7232887     t=   185496.5
Qu      47642 E=     -408.7233362163 steps=  606 RMS= 0.97210E-03 Markov E=    -408.7232887     t=   185498.8
Qu      47643 E=     -397.3764777240 steps=  476 RMS= 0.94586E-03 Markov E=    -408.7233362     t=   185500.4
Qu      47644 E=     -396.6185307268 steps=  726 RMS= 0.94415E-03 Markov E=    -408.7233362     t=   185503.4
Qu      47645 E=     2103.9068838578 steps=  595 RMS= 0.94217E-03 Markov E=    -408.7233362     t=   185505.6
Qu      47646 E=     -408.7232668700 steps=  469 RMS= 0.88907E-03 Markov E=    -408.7233362     t=   185507.2
Qu      47647 E=     -404.3036764774 steps=  449 RMS= 0.91157E-03 Markov E=    -408.7232669     t=   185508.7
Qu      47648 E=     -389.4599130138 steps=  717 RMS= 0.99453E-03 Markov E=    -408.7232669     t=   185511.6
Qu      47649 E=     -404.0000739969 steps=  918 RMS= 0.66255E-03 Markov E=    -408.7232669     t=   185515.7
Qu      47650 E=     -403.0567232794 steps=  395 RMS= 0.99865E-03 Markov E=    -408.7232669     t=   185517.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      47651 E=     -398.4425912623 steps=  605 RMS= 0.88380E-03 Markov E=    -403.0567233     t=   185519.4
WARNING - Quench   47652  did not converge
Qu      47652 E=   971908.4437597947 steps=10000 RMS= 0.56806E-01 Markov E=    -403.0567233     t=   185575.2
Qu      47653 E=     -395.9518257395 steps=  394 RMS= 0.93477E-03 Markov E=    -403.0567233     t=   185576.4
Qu      47654 E=     2977.8614472968 steps=  684 RMS= 0.97303E-03 Markov E=    -403.0567233     t=   185579.1
Qu      47655 E=     -405.4520797404 steps=  409 RMS= 0.95747E-03 Markov E=    -403.0567233     t=   185580.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47656  did not converge
Qu      47656 E=   407363.6756959857 steps= 6388 RMS= 0.44121E-02 Markov E=    -405.4520797     t=   185615.9
Qu      47657 E=     -399.3040308535 steps=  504 RMS= 0.99950E-03 Markov E=    -405.4520797     t=   185617.7
Qu      47658 E=     -405.4520676644 steps=  442 RMS= 0.73770E-03 Markov E=    -405.4520797     t=   185619.2
Qu      47659 E=     -399.2857590791 steps=  515 RMS= 0.95402E-03 Markov E=    -405.4520677     t=   185621.0
Qu      47660 E=     -405.4520620725 steps=  355 RMS= 0.93640E-03 Markov E=    -405.4520677     t=   185622.0
Qu      47661 E=     -404.3710756311 steps=  461 RMS= 0.90561E-03 Markov E=    -405.4520621     t=   185623.6
Qu      47662 E=     -388.6005567774 steps=  923 RMS= 0.95122E-03 Markov E=    -405.4520621     t=   185627.5
Qu      47663 E=     -396.5514168381 steps=  458 RMS= 0.97520E-03 Markov E=    -405.4520621     t=   185629.1
Qu      47664 E=     -397.2636011389 steps=  554 RMS= 0.98832E-03 Markov E=    -405.4520621     t=   185631.1
Qu      47665 E=     -399.7661874422 steps=  625 RMS= 0.93595E-03 Markov E=    -405.4520621     t=   185633.6
Qu      47666 E=     -404.6504558008 steps=  348 RMS= 0.92883E-03 Markov E=    -405.4520621     t=   185634.6
Qu      47667 E=     -394.6850175860 steps=  709 RMS= 0.89531E-03 Markov E=    -404.6504558     t=   185637.5
Qu      47668 E=     -404.2216748106 steps=  543 RMS= 0.81876E-03 Markov E=    -404.6504558     t=   185639.4
Qu      47669 E=     -399.5855917780 steps=  409 RMS= 0.98441E-03 Markov E=    -404.6504558     t=   185640.7
Qu      47670 E=     -399.4768154760 steps=  494 RMS= 0.82182E-03 Markov E=    -404.6504558     t=   185642.4
Qu      47671 E=     -404.9273348630 steps=  397 RMS= 0.94635E-03 Markov E=    -404.6504558     t=   185643.6
Qu      47672 E=     -400.7847675501 steps=  489 RMS= 0.89441E-03 Markov E=    -404.9273349     t=   185645.3
Qu      47673 E=     -404.9273269745 steps=  353 RMS= 0.84248E-03 Markov E=    -404.9273349     t=   185646.3
Qu      47674 E=     -395.1837736710 steps=  813 RMS= 0.83223E-03 Markov E=    -404.9273270     t=   185649.7
Qu      47675 E=     -394.8621510349 steps=  616 RMS= 0.94308E-03 Markov E=    -404.9273270     t=   185652.0
Qu      47676 E=     -400.7847644864 steps=  465 RMS= 0.77749E-03 Markov E=    -404.9273270     t=   185653.6
Qu      47677 E=     -390.7631040560 steps=  764 RMS= 0.81965E-03 Markov E=    -404.9273270     t=   185656.7
Qu      47678 E=     -400.7847771254 steps=  481 RMS= 0.91272E-03 Markov E=    -404.9273270     t=   185658.3
Qu      47679 E=     -393.0864301755 steps=  505 RMS= 0.77942E-03 Markov E=    -404.9273270     t=   185660.1
Qu      47680 E=     -394.3747313732 steps= 1136 RMS= 0.85983E-03 Markov E=    -404.9273270     t=   185665.2
WARNING - Quench   47681  did not converge
Qu      47681 E=   919927.3488090013 steps=10000 RMS=  6.1575     Markov E=    -404.9273270     t=   185720.6
Qu      47682 E=     -404.9273106284 steps=  388 RMS= 0.91616E-03 Markov E=    -404.9273270     t=   185721.8
Qu      47683 E=     -404.9273336398 steps=  420 RMS= 0.98996E-03 Markov E=    -404.9273106     t=   185723.1
Qu      47684 E=     -391.8435635778 steps=  480 RMS= 0.83341E-03 Markov E=    -404.9273336     t=   185724.8
Qu      47685 E=     -387.1809041433 steps=  517 RMS= 0.74506E-03 Markov E=    -404.9273336     t=   185726.6
Qu      47686 E=     -394.8623303409 steps=  533 RMS= 0.90225E-03 Markov E=    -404.9273336     t=   185728.5
Qu      47687 E=   147604.6954666836 steps= 4387 RMS= 0.68563E-03 Markov E=    -404.9273336     t=   185753.1
Qu      47688 E=     -394.8621547367 steps=  495 RMS= 0.80225E-03 Markov E=    -404.9273336     t=   185754.9
Qu      47689 E=     -400.7847496281 steps=  508 RMS= 0.91693E-03 Markov E=    -404.9273336     t=   185756.7
Qu      47690 E=     -394.8621505552 steps=  407 RMS= 0.88466E-03 Markov E=    -404.9273336     t=   185758.0
Qu      47691 E=     -400.1190390891 steps=  526 RMS= 0.93789E-03 Markov E=    -404.9273336     t=   185759.9
Qu      47692 E=     -388.0340887904 steps=  511 RMS= 0.82540E-03 Markov E=    -404.9273336     t=   185761.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47693  did not converge
Qu      47693 E=   557868.5036097338 steps= 4499 RMS= 0.12770E-01 Markov E=    -404.9273336     t=   185786.9
Qu      47694 E=     2093.6097118187 steps=  785 RMS= 0.92086E-03 Markov E=    -404.9273336     t=   185790.2
Qu      47695 E=     -404.9273482368 steps= 1072 RMS= 0.94490E-03 Markov E=    -404.9273336     t=   185795.0
Qu      47696 E=     -390.4654050200 steps=  644 RMS= 0.70598E-03 Markov E=    -404.9273482     t=   185797.6
Qu      47697 E=     -400.7847330112 steps=  554 RMS= 0.87159E-03 Markov E=    -404.9273482     t=   185799.6
Qu      47698 E=     -395.7907547998 steps=  585 RMS= 0.80498E-03 Markov E=    -404.9273482     t=   185801.8
Qu      47699 E=     -399.2857765526 steps=  541 RMS= 0.90097E-03 Markov E=    -404.9273482     t=   185803.8
Qu      47700 E=     -394.8623139373 steps=  652 RMS= 0.90569E-03 Markov E=    -404.9273482     t=   185806.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      47701 E=     -392.0827245378 steps=  490 RMS= 0.83549E-03 Markov E=    -404.9273482     t=   185808.2
Qu      47702 E=     -390.0277340454 steps=  457 RMS= 0.94856E-03 Markov E=    -404.9273482     t=   185809.6
WARNING - Quench   47703  did not converge
Qu      47703 E=   942169.3541665594 steps=10000 RMS= 0.90451     Markov E=    -404.9273482     t=   185866.4
Qu      47704 E=     -393.7195640743 steps=  953 RMS= 0.96401E-03 Markov E=    -404.9273482     t=   185870.7
Qu      47705 E=     -400.7847571462 steps=  424 RMS= 0.92643E-03 Markov E=    -404.9273482     t=   185872.1
Qu      47706 E=     -401.2034325351 steps=  387 RMS= 0.93097E-03 Markov E=    -404.9273482     t=   185873.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47707  did not converge
Qu      47707 E=   407373.1667433301 steps= 6992 RMS= 0.65521E-02 Markov E=    -401.2034325     t=   185913.0
Qu      47708 E=     -388.8009921189 steps=  625 RMS= 0.62383E-03 Markov E=    -401.2034325     t=   185915.4
Qu      47709 E=     -398.1734071462 steps=  437 RMS= 0.99404E-03 Markov E=    -401.2034325     t=   185916.8
Qu      47710 E=     -397.4659078878 steps=  587 RMS= 0.91409E-03 Markov E=    -401.2034325     t=   185919.1
Qu      47711 E=     -397.3883697090 steps=  536 RMS= 0.86040E-03 Markov E=    -401.2034325     t=   185921.0
Qu      47712 E=     -389.5920526796 steps=  839 RMS= 0.91215E-03 Markov E=    -401.2034325     t=   185924.7
Qu      47713 E=     -397.3884427883 steps=  440 RMS= 0.93409E-03 Markov E=    -401.2034325     t=   185926.1
Qu      47714 E=     -397.7593409220 steps=  482 RMS= 0.89034E-03 Markov E=    -397.3884428     t=   185927.8
Qu      47715 E=     -397.7593370100 steps=  450 RMS= 0.76674E-03 Markov E=    -397.7593409     t=   185929.3
Qu      47716 E=     2092.6125899538 steps=  961 RMS= 0.75507E-03 Markov E=    -397.7593370     t=   185933.7
Qu      47717 E=     -397.7650560949 steps=  590 RMS= 0.82136E-03 Markov E=    -397.7593370     t=   185936.0
Qu      47718 E=     -397.7593349841 steps=  365 RMS= 0.85282E-03 Markov E=    -397.7650561     t=   185937.0
Qu      47719 E=     -397.7593015778 steps=  427 RMS= 0.92610E-03 Markov E=    -397.7593350     t=   185938.4
Qu      47720 E=     -397.7872830003 steps=  667 RMS= 0.76246E-03 Markov E=    -397.7593016     t=   185941.1
Qu      47721 E=     -397.7593156089 steps=  582 RMS= 0.96143E-03 Markov E=    -397.7872830     t=   185943.4
Qu      47722 E=     -397.7610720470 steps=  535 RMS= 0.85977E-03 Markov E=    -397.7593156     t=   185945.3
Qu      47723 E=     -397.7593118141 steps=  345 RMS= 0.80429E-03 Markov E=    -397.7610720     t=   185946.3
Qu      47724 E=     -397.7593444668 steps=  482 RMS= 0.88220E-03 Markov E=    -397.7593118     t=   185948.0
Qu      47725 E=     -390.5723227738 steps=  596 RMS= 0.95658E-03 Markov E=    -397.7593445     t=   185950.3
Qu      47726 E=     -397.7593189540 steps=  408 RMS= 0.82417E-03 Markov E=    -397.7593445     t=   185951.5
Qu      47727 E=     -397.7593341277 steps=  380 RMS= 0.97798E-03 Markov E=    -397.7593190     t=   185952.7
Qu      47728 E=     -397.7593293033 steps=  436 RMS= 0.90226E-03 Markov E=    -397.7593341     t=   185954.1
Qu      47729 E=     -397.7593048588 steps=  449 RMS= 0.86274E-03 Markov E=    -397.7593293     t=   185955.5
Qu      47730 E=     -397.7593255737 steps=  365 RMS= 0.84123E-03 Markov E=    -397.7593049     t=   185956.6
Qu      47731 E=     -397.7593349848 steps=  419 RMS= 0.81029E-03 Markov E=    -397.7593256     t=   185957.9
Qu      47732 E=     -397.7593061770 steps=  379 RMS= 0.95774E-03 Markov E=    -397.7593350     t=   185959.0
Qu      47733 E=     -397.7645509023 steps=  503 RMS= 0.87198E-03 Markov E=    -397.7593062     t=   185960.8
Qu      47734 E=     -397.7593355078 steps=  378 RMS= 0.88947E-03 Markov E=    -397.7645509     t=   185961.9
Qu      47735 E=     -397.7593058715 steps=  399 RMS= 0.95832E-03 Markov E=    -397.7593355     t=   185963.1
Qu      47736 E=     -397.7593336516 steps=  467 RMS= 0.88800E-03 Markov E=    -397.7593059     t=   185964.6
Qu      47737 E=     -397.7593292691 steps=  406 RMS= 0.83519E-03 Markov E=    -397.7593337     t=   185965.9
Qu      47738 E=     -394.1070135820 steps=  465 RMS= 0.78162E-03 Markov E=    -397.7593293     t=   185967.4
Qu      47739 E=     -397.3884525178 steps=  614 RMS= 0.87115E-03 Markov E=    -397.7593293     t=   185969.7
Qu      47740 E=     -397.3884496469 steps=  458 RMS= 0.90359E-03 Markov E=    -397.3884525     t=   185971.2
Qu      47741 E=     -397.3884048089 steps=  440 RMS= 0.98916E-03 Markov E=    -397.3884496     t=   185973.5
Qu      47742 E=     -397.3884304720 steps=  448 RMS= 0.87681E-03 Markov E=    -397.3884048     t=   185975.0
Qu      47743 E=     -397.3884165971 steps=  398 RMS= 0.98823E-03 Markov E=    -397.3884305     t=   185976.2
Qu      47744 E=     -397.6465265419 steps=  415 RMS= 0.60700E-03 Markov E=    -397.3884166     t=   185977.5
Qu      47745 E=     -397.6465285138 steps=  508 RMS= 0.71756E-03 Markov E=    -397.6465265     t=   185979.3
Qu      47746 E=     -398.1734047512 steps=  424 RMS= 0.89339E-03 Markov E=    -397.6465285     t=   185980.6
Qu      47747 E=     -397.3884597570 steps=  519 RMS= 0.75732E-03 Markov E=    -398.1734048     t=   185982.4
Qu      47748 E=     -388.2447124565 steps= 1072 RMS= 0.92853E-03 Markov E=    -397.3884598     t=   185987.2
Qu      47749 E=     -408.7232802559 steps=  816 RMS= 0.68690E-03 Markov E=    -397.3884598     t=   185990.7
Qu      47750 E=     -389.4575236695 steps=  511 RMS= 0.94392E-03 Markov E=    -408.7232803     t=   185992.5
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      47751 E=     -403.6874596863 steps=  876 RMS= 0.99719E-03 Markov E=    -408.7232803     t=   185996.1
Qu      47752 E=     -408.7232641644 steps=  390 RMS= 0.96505E-03 Markov E=    -408.7232803     t=   185997.3
Qu      47753 E=     -404.3036673590 steps=  511 RMS= 0.86760E-03 Markov E=    -408.7232642     t=   185999.1
Qu      47754 E=     -392.4328383068 steps=  519 RMS= 0.91787E-03 Markov E=    -408.7232642     t=   186000.9
Qu      47755 E=     -388.1132035743 steps=  644 RMS= 0.91550E-03 Markov E=    -408.7232642     t=   186003.3
Qu      47756 E=     -394.1125386138 steps=  798 RMS= 0.89031E-03 Markov E=    -408.7232642     t=   186006.7
Qu      47757 E=     -408.6997662821 steps=  430 RMS= 0.96261E-03 Markov E=    -408.7232642     t=   186008.1
Qu      47758 E=     -408.7232570131 steps=  429 RMS= 0.90524E-03 Markov E=    -408.6997663     t=   186009.4
Qu      47759 E=     -408.6997611585 steps=  807 RMS= 0.86610E-03 Markov E=    -408.7232570     t=   186012.9
Qu      47760 E=     -403.9949651521 steps=  820 RMS= 0.59022E-03 Markov E=    -408.6997612     t=   186016.4
Qu      47761 E=     -408.6997372453 steps=  298 RMS= 0.91761E-03 Markov E=    -408.6997612     t=   186017.2
Qu      47762 E=     -395.1350656168 steps=  341 RMS= 0.86297E-03 Markov E=    -408.6997372     t=   186018.2
Qu      47763 E=     -403.9949505248 steps=  675 RMS= 0.79625E-03 Markov E=    -408.6997372     t=   186020.9
Qu      47764 E=     -392.3054279475 steps=  581 RMS= 0.83917E-03 Markov E=    -408.6997372     t=   186023.1
Qu      47765 E=     -408.6997452667 steps=  400 RMS= 0.98818E-03 Markov E=    -408.6997372     t=   186024.3
Qu      47766 E=     -399.9527522042 steps=  466 RMS= 0.92475E-03 Markov E=    -408.6997453     t=   186025.9
Qu      47767 E=     -403.9949595532 steps=  544 RMS= 0.87162E-03 Markov E=    -408.6997453     t=   186027.9
Qu      47768 E=     -408.6997435040 steps=  302 RMS= 0.98546E-03 Markov E=    -408.6997453     t=   186028.7
Qu      47769 E=     -401.8337880165 steps=  435 RMS= 0.78282E-03 Markov E=    -408.6997435     t=   186030.2
Qu      47770 E=     -390.1637552257 steps=  763 RMS= 0.86446E-03 Markov E=    -408.6997435     t=   186033.5
Qu      47771 E=     -408.6997498870 steps=  392 RMS= 0.91587E-03 Markov E=    -408.6997435     t=   186034.7
Qu      47772 E=     -386.1484884641 steps=  497 RMS= 0.94521E-03 Markov E=    -408.6997499     t=   186036.5
Qu      47773 E=     -398.1734003039 steps=  516 RMS= 0.76403E-03 Markov E=    -408.6997499     t=   186038.4
Qu      47774 E=     -383.2202349933 steps=  670 RMS= 0.86263E-03 Markov E=    -408.6997499     t=   186041.1
Qu      47775 E=     -377.5526605070 steps=  976 RMS= 0.82585E-03 Markov E=    -408.6997499     t=   186045.5
Qu      47776 E=     -408.6997411822 steps=  380 RMS= 0.92125E-03 Markov E=    -408.6997499     t=   186046.6
Qu      47777 E=     -408.6997262085 steps=  346 RMS= 0.99494E-03 Markov E=    -408.6997412     t=   186047.6
Qu      47778 E=     -391.3014964903 steps=  994 RMS= 0.81879E-03 Markov E=    -408.6997262     t=   186052.3
Qu      47779 E=     -408.6997389964 steps=  334 RMS= 0.91785E-03 Markov E=    -408.6997262     t=   186053.2
Qu      47780 E=     -403.9949132497 steps=  353 RMS= 0.95039E-03 Markov E=    -408.6997390     t=   186054.3
Qu      47781 E=     -403.9949595308 steps=  446 RMS= 0.87645E-03 Markov E=    -408.6997390     t=   186055.7
Qu      47782 E=     -408.7232799213 steps=  470 RMS= 0.85325E-03 Markov E=    -408.6997390     t=   186057.3
Qu      47783 E=     -404.3036871060 steps=  518 RMS= 0.96418E-03 Markov E=    -408.7232799     t=   186059.1
Qu      47784 E=     -391.7076961778 steps=  658 RMS= 0.88376E-03 Markov E=    -408.7232799     t=   186061.6
Qu      47785 E=     -404.3036766240 steps=  448 RMS= 0.94669E-03 Markov E=    -408.7232799     t=   186063.1
Qu      47786 E=     -408.7232658458 steps=  380 RMS= 0.98664E-03 Markov E=    -408.7232799     t=   186064.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47787  did not converge
Qu      47787 E=   418576.9917633121 steps= 5044 RMS= 0.12907E-01 Markov E=    -408.7232658     t=   186093.2
Qu      47788 E=     -359.7179933941 steps=  759 RMS= 0.89877E-03 Markov E=    -408.7232658     t=   186096.5
Qu      47789 E=     -388.7604929809 steps=  777 RMS= 0.65021E-03 Markov E=    -408.7232658     t=   186099.8
Qu      47790 E=     -390.2879323182 steps=  602 RMS= 0.99242E-03 Markov E=    -408.7232658     t=   186102.1
Qu      47791 E=     -397.3728993961 steps=  477 RMS= 0.93364E-03 Markov E=    -408.7232658     t=   186103.8
Qu      47792 E=     -404.9353869827 steps=  482 RMS= 0.79387E-03 Markov E=    -408.7232658     t=   186105.4
WARNING - Quench   47793  did not converge
Qu      47793 E=  1488114.2272240450 steps=10000 RMS= 0.45669E-01 Markov E=    -408.7232658     t=   186162.2
Qu      47794 E=     -391.7566950593 steps=  471 RMS= 0.93294E-03 Markov E=    -408.7232658     t=   186163.8
Qu      47795 E=     -403.9946909217 steps=  778 RMS= 0.85844E-03 Markov E=    -408.7232658     t=   186167.1
Qu      47796 E=     -404.3036606712 steps=  569 RMS= 0.98366E-03 Markov E=    -408.7232658     t=   186169.3
Qu      47797 E=     -404.3035734574 steps=  803 RMS= 0.93289E-03 Markov E=    -408.7232658     t=   186172.7
Qu      47798 E=     -408.7232781138 steps=  417 RMS= 0.95121E-03 Markov E=    -408.7232658     t=   186174.0
Qu      47799 E=     -379.1078677385 steps= 1251 RMS= 0.86657E-03 Markov E=    -408.7232781     t=   186180.0
Qu      47800 E=     -408.7232612462 steps=  757 RMS= 0.61804E-03 Markov E=    -408.7232781     t=   186183.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      47801 E=     -389.3056991311 steps=  579 RMS= 0.96508E-03 Markov E=    -408.7232612     t=   186185.3
Qu      47802 E=     -397.2595989217 steps=  726 RMS= 0.85029E-03 Markov E=    -408.7232612     t=   186188.3
Qu      47803 E=     -404.0078596149 steps=  742 RMS= 0.88970E-03 Markov E=    -408.7232612     t=   186191.3
Qu      47804 E=     -395.2678171328 steps=  516 RMS= 0.94421E-03 Markov E=    -408.7232612     t=   186193.1
Qu      47805 E=     -408.7232643651 steps=  362 RMS= 0.94231E-03 Markov E=    -408.7232612     t=   186194.1
Qu      47806 E=     -408.7232701683 steps=  479 RMS= 0.99088E-03 Markov E=    -408.7232644     t=   186195.8
Qu      47807 E=     -408.7232556514 steps= 1042 RMS= 0.96901E-03 Markov E=    -408.7232702     t=   186200.5
Qu      47808 E=     -391.3750252706 steps=  575 RMS= 0.90166E-03 Markov E=    -408.7232557     t=   186202.6
Qu      47809 E=     -389.8254144291 steps=  930 RMS= 0.80376E-03 Markov E=    -408.7232557     t=   186206.8
Qu      47810 E=     -408.7232562197 steps=  394 RMS= 0.94314E-03 Markov E=    -408.7232557     t=   186208.0
Qu      47811 E=     -397.3728718792 steps=  388 RMS= 0.93141E-03 Markov E=    -408.7232562     t=   186209.2
Qu      47812 E=     -408.7232651420 steps=  351 RMS= 0.92618E-03 Markov E=    -408.7232562     t=   186210.3
WARNING - Quench   47813  did not converge
Qu      47813 E=   919926.1254300796 steps=10000 RMS=  10.581     Markov E=    -408.7232651     t=   186266.6
Qu      47814 E=     -408.7232560844 steps=  359 RMS= 0.90527E-03 Markov E=    -408.7232651     t=   186267.7
Qu      47815 E=     -384.6265917865 steps=  794 RMS= 0.98292E-03 Markov E=    -408.7232561     t=   186271.0
Qu      47816 E=     -394.8312430907 steps=  394 RMS= 0.79699E-03 Markov E=    -408.7232561     t=   186272.1
Qu      47817 E=     -398.3557075672 steps=  490 RMS= 0.91415E-03 Markov E=    -408.7232561     t=   186273.8
Qu      47818 E=     -408.6997641985 steps=  419 RMS= 0.68831E-03 Markov E=    -408.7232561     t=   186275.1
Qu      47819 E=     -408.6997464155 steps=  314 RMS= 0.84834E-03 Markov E=    -408.6997642     t=   186276.0
Qu      47820 E=     -403.9949628098 steps=  815 RMS= 0.97753E-03 Markov E=    -408.6997464     t=   186279.5
Qu      47821 E=     -408.6997604166 steps=  338 RMS= 0.81479E-03 Markov E=    -408.6997464     t=   186280.5
Qu      47822 E=     -400.5681467500 steps=  484 RMS= 0.98407E-03 Markov E=    -408.6997604     t=   186282.1
Qu      47823 E=     -403.9949633638 steps=  408 RMS= 0.99291E-03 Markov E=    -408.6997604     t=   186283.4
Qu      47824 E=     -386.2891636380 steps=  574 RMS= 0.97015E-03 Markov E=    -408.6997604     t=   186285.4
Qu      47825 E=     -390.4786400817 steps=  629 RMS= 0.92109E-03 Markov E=    -408.6997604     t=   186287.9
Qu      47826 E=     -403.9949730563 steps=  427 RMS= 0.95685E-03 Markov E=    -408.6997604     t=   186289.2
Qu      47827 E=     -384.1761334370 steps=  526 RMS= 0.74078E-03 Markov E=    -408.6997604     t=   186291.1
Qu      47828 E=     -384.4350279585 steps=  775 RMS= 0.92597E-03 Markov E=    -408.6997604     t=   186294.3
Qu      47829 E=     -403.9949617116 steps=  471 RMS= 0.83638E-03 Markov E=    -408.6997604     t=   186295.9
Qu      47830 E=     -408.6997448262 steps=  377 RMS= 0.88062E-03 Markov E=    -408.6997604     t=   186297.0
Qu      47831 E=     -391.3750368238 steps=  624 RMS= 0.91048E-03 Markov E=    -408.6997448     t=   186299.5
Qu      47832 E=     -390.9361428666 steps=  806 RMS= 0.93906E-03 Markov E=    -408.6997448     t=   186302.9
Qu      47833 E=     -403.9949665062 steps=  477 RMS= 0.86447E-03 Markov E=    -408.6997448     t=   186304.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47834  did not converge
Qu      47834 E=   407366.3569515158 steps= 6428 RMS= 0.53466E-02 Markov E=    -408.6997448     t=   186340.3
Qu      47835 E=     -380.1012455106 steps=  740 RMS= 0.76142E-03 Markov E=    -408.6997448     t=   186343.3
Qu      47836 E=     -408.6997561092 steps=  368 RMS= 0.95180E-03 Markov E=    -408.6997448     t=   186344.4
Qu      47837 E=     -397.2324656987 steps=  813 RMS= 0.99144E-03 Markov E=    -408.6997561     t=   186347.8
Qu      47838 E=     -403.9950472650 steps=  590 RMS= 0.96258E-03 Markov E=    -408.6997561     t=   186350.1
Qu      47839 E=     -403.9949629039 steps=  414 RMS= 0.90710E-03 Markov E=    -408.6997561     t=   186351.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47840  did not converge
Qu      47840 E=     -395.1709559572 steps=  985 RMS= 0.54863E-01 Markov E=    -408.6997561     t=   186356.0
Qu      47841 E=     -408.6997432261 steps=  336 RMS= 0.89160E-03 Markov E=    -408.6997561     t=   186356.9
Qu      47842 E=     -396.0771150404 steps=  373 RMS= 0.98397E-03 Markov E=    -408.6997432     t=   186358.0
Qu      47843 E=     -403.9949463126 steps=  486 RMS= 0.94472E-03 Markov E=    -408.6997432     t=   186359.7
Qu      47844 E=     -396.0734665115 steps=  482 RMS= 0.75862E-03 Markov E=    -408.6997432     t=   186361.4
Qu      47845 E=     -408.6997316085 steps=  327 RMS= 0.89006E-03 Markov E=    -408.6997432     t=   186362.3
Qu      47846 E=     -408.6997506259 steps=  312 RMS= 0.79729E-03 Markov E=    -408.6997316     t=   186363.2
Qu      47847 E=     -403.5541726826 steps=  679 RMS= 0.82281E-03 Markov E=    -408.6997506     t=   186365.9
Qu      47848 E=     -408.1338633352 steps=  481 RMS= 0.96489E-03 Markov E=    -408.6997506     t=   186367.6
Qu      47849 E=     -393.9192999119 steps=  672 RMS= 0.91327E-03 Markov E=    -408.1338633     t=   186370.3
Qu      47850 E=     -393.1264855449 steps=  743 RMS= 0.93778E-03 Markov E=    -408.1338633     t=   186373.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      47851 E=     -398.7620113815 steps=  669 RMS= 0.95917E-03 Markov E=    -408.1338633     t=   186376.0
Qu      47852 E=     -404.2216637076 steps=  428 RMS= 0.98177E-03 Markov E=    -408.1338633     t=   186377.4
Qu      47853 E=     -404.2216180973 steps=  479 RMS= 0.92939E-03 Markov E=    -408.1338633     t=   186379.0
Qu      47854 E=     2986.2041684250 steps=  940 RMS= 0.85780E-03 Markov E=    -408.1338633     t=   186383.1
Qu      47855 E=     -407.9698315832 steps=  912 RMS= 0.90909E-03 Markov E=    -408.1338633     t=   186387.0
Qu      47856 E=     -395.9696650260 steps=  451 RMS= 0.98380E-03 Markov E=    -407.9698316     t=   186388.5
Qu      47857 E=     -389.7280230137 steps=  725 RMS= 0.82144E-03 Markov E=    -407.9698316     t=   186391.5
Qu      47858 E=     -407.8032023067 steps=  487 RMS= 0.97846E-03 Markov E=    -407.9698316     t=   186393.1
Qu      47859 E=     -407.8031406476 steps=  351 RMS= 0.84710E-03 Markov E=    -407.8032023     t=   186394.2
Qu      47860 E=     -407.8032143517 steps=  359 RMS= 0.95655E-03 Markov E=    -407.8031406     t=   186395.2
Qu      47861 E=     -397.3187152939 steps=  505 RMS= 0.82183E-03 Markov E=    -407.8032144     t=   186397.0
WARNING - Quench   47862  did not converge
Qu      47862 E=   971356.2874579589 steps=10000 RMS= 0.84810     Markov E=    -407.8032144     t=   186453.4
Qu      47863 E=     -401.8841434634 steps=  533 RMS= 0.84103E-03 Markov E=    -407.8032144     t=   186455.3
Qu      47864 E=     -397.2382596739 steps=  597 RMS= 0.88160E-03 Markov E=    -407.8032144     t=   186457.6
Qu      47865 E=     -399.3040303247 steps=  424 RMS= 0.97792E-03 Markov E=    -407.8032144     t=   186459.0
Qu      47866 E=     -404.7399138617 steps=  628 RMS= 0.89102E-03 Markov E=    -407.8032144     t=   186461.5
Qu      47867 E=     -393.8932282013 steps=  481 RMS= 0.70711E-03 Markov E=    -407.8032144     t=   186463.1
WARNING - Quench   47868  did not converge
Qu      47868 E=  1734954.4731598910 steps=10000 RMS=  2.9588     Markov E=    -407.8032144     t=   186520.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47869  did not converge
Qu      47869 E=   557878.1162880465 steps= 5377 RMS= 0.66361E-02 Markov E=    -407.8032144     t=   186550.6
Qu      47870 E=     -407.8032038196 steps=  398 RMS= 0.72086E-03 Markov E=    -407.8032144     t=   186551.8
Qu      47871 E=     -404.2216757905 steps=  665 RMS= 0.74250E-03 Markov E=    -407.8032038     t=   186554.5
Qu      47872 E=     -407.8031228219 steps=  327 RMS= 0.98560E-03 Markov E=    -407.8032038     t=   186555.4
Qu      47873 E=     -404.2216315401 steps=  717 RMS= 0.90261E-03 Markov E=    -407.8031228     t=   186558.5
Qu      47874 E=     -380.8643566440 steps=  661 RMS= 0.81266E-03 Markov E=    -407.8031228     t=   186560.9
Qu      47875 E=     -392.6899669721 steps=  801 RMS= 0.66754E-03 Markov E=    -407.8031228     t=   186564.4
Qu      47876 E=     -407.8031944214 steps=  371 RMS= 0.94752E-03 Markov E=    -407.8031228     t=   186565.5
Qu      47877 E=     -396.0816568721 steps=  910 RMS= 0.88636E-03 Markov E=    -407.8031944     t=   186569.6
Qu      47878 E=     -407.8032092637 steps=  348 RMS= 0.81268E-03 Markov E=    -407.8031944     t=   186570.6
Qu      47879 E=     -391.9246514529 steps=  534 RMS= 0.79970E-03 Markov E=    -407.8032093     t=   186572.6
Qu      47880 E=     -398.5355845075 steps=  504 RMS= 0.69194E-03 Markov E=    -407.8032093     t=   186574.3
Qu      47881 E=     -404.6369415112 steps=  516 RMS= 0.89171E-03 Markov E=    -407.8032093     t=   186576.2
Qu      47882 E=     -396.5046092308 steps=  581 RMS= 0.78728E-03 Markov E=    -407.8032093     t=   186578.4
Qu      47883 E=     -404.3712674613 steps=  638 RMS= 0.73603E-03 Markov E=    -407.8032093     t=   186581.0
Qu      47884 E=     -392.8283917532 steps=  541 RMS= 0.93254E-03 Markov E=    -407.8032093     t=   186583.0
Qu      47885 E=     -407.8032099593 steps=  385 RMS= 0.89440E-03 Markov E=    -407.8032093     t=   186584.1
Qu      47886 E=     -407.8032274980 steps=  450 RMS= 0.99219E-03 Markov E=    -407.8032100     t=   186585.6
Qu      47887 E=     -404.6388698692 steps=  634 RMS= 0.97757E-03 Markov E=    -407.8032275     t=   186588.1
Qu      47888 E=     -407.8031025659 steps=  327 RMS= 0.97459E-03 Markov E=    -407.8032275     t=   186589.0
Qu      47889 E=     -399.3038959166 steps=  560 RMS= 0.97416E-03 Markov E=    -407.8031026     t=   186591.0
Qu      47890 E=     -384.6636514065 steps=  677 RMS= 0.95326E-03 Markov E=    -407.8031026     t=   186593.7
Qu      47891 E=     -406.8018255071 steps=  833 RMS= 0.92651E-03 Markov E=    -407.8031026     t=   186597.3
Qu      47892 E=     -384.2368433433 steps=  474 RMS= 0.96879E-03 Markov E=    -407.8031026     t=   186598.9
Qu      47893 E=     -407.8032081350 steps=  400 RMS= 0.83744E-03 Markov E=    -407.8031026     t=   186600.1
Qu      47894 E=     -405.8886439866 steps=  435 RMS= 0.88542E-03 Markov E=    -407.8032081     t=   186601.5
Qu      47895 E=     -404.2216761688 steps=  651 RMS= 0.81713E-03 Markov E=    -407.8032081     t=   186604.2
Qu      47896 E=     -407.8031990889 steps=  473 RMS= 0.93749E-03 Markov E=    -407.8032081     t=   186605.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47897  did not converge
Qu      47897 E=   418577.1646265234 steps= 8614 RMS= 0.10756E-01 Markov E=    -407.8031991     t=   186655.1
Qu      47898 E=     -407.8031884636 steps=  419 RMS= 0.98829E-03 Markov E=    -407.8031991     t=   186656.4
Qu      47899 E=   147669.1182587539 steps= 3889 RMS= 0.83009E-03 Markov E=    -407.8031885     t=   186677.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47900  did not converge
Qu      47900 E=   557865.7998912188 steps= 7681 RMS= 0.62835E-02 Markov E=    -407.8031885     t=   186720.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      47901 E=     -404.6388388474 steps=  785 RMS= 0.72087E-03 Markov E=    -407.8031885     t=   186724.2
Qu      47902 E=     -407.8031314973 steps=  448 RMS= 0.95706E-03 Markov E=    -407.8031885     t=   186725.7
Qu      47903 E=     -404.6369235762 steps=  484 RMS= 0.90180E-03 Markov E=    -407.8031315     t=   186727.3
Qu      47904 E=     -398.7581219301 steps=  739 RMS= 0.88651E-03 Markov E=    -407.8031315     t=   186730.4
Qu      47905 E=     -402.5342749170 steps=  360 RMS= 0.86726E-03 Markov E=    -407.8031315     t=   186731.4
Qu      47906 E=     -404.6369150636 steps=  457 RMS= 0.91431E-03 Markov E=    -407.8031315     t=   186733.0
Qu      47907 E=     -404.6369112509 steps=  524 RMS= 0.94316E-03 Markov E=    -407.8031315     t=   186734.8
Qu      47908 E=     -407.8032261188 steps=  507 RMS= 0.94749E-03 Markov E=    -407.8031315     t=   186736.6
Qu      47909 E=     -404.6369325009 steps=  599 RMS= 0.78217E-03 Markov E=    -407.8032261     t=   186738.9
Qu      47910 E=     -393.5889373967 steps=  546 RMS= 0.93873E-03 Markov E=    -407.8032261     t=   186740.9
Qu      47911 E=     -407.8032221244 steps=  394 RMS= 0.70847E-03 Markov E=    -407.8032261     t=   186742.1
Qu      47912 E=     -399.3380988921 steps=  512 RMS= 0.66145E-03 Markov E=    -407.8032221     t=   186744.0
Qu      47913 E=     -398.7581256152 steps=  548 RMS= 0.98146E-03 Markov E=    -407.8032221     t=   186745.9
Qu      47914 E=     -404.3711748585 steps=  793 RMS= 0.79743E-03 Markov E=    -407.8032221     t=   186749.3
Qu      47915 E=     -407.8031420984 steps=  412 RMS= 0.88983E-03 Markov E=    -407.8032221     t=   186750.6
Qu      47916 E=     -404.6368800672 steps=  646 RMS= 0.61348E-03 Markov E=    -407.8031421     t=   186753.1
Qu      47917 E=     -397.7899065011 steps=  685 RMS= 0.85906E-03 Markov E=    -407.8031421     t=   186755.7
Qu      47918 E=     -393.7269799454 steps=  842 RMS= 0.95884E-03 Markov E=    -407.8031421     t=   186759.4
Qu      47919 E=     -402.3120948418 steps=  625 RMS= 0.55584E-03 Markov E=    -407.8031421     t=   186761.8
Qu      47920 E=     -407.8031952471 steps=  486 RMS= 0.89681E-03 Markov E=    -407.8031421     t=   186763.4
Qu      47921 E=     -404.6368975058 steps=  586 RMS= 0.82962E-03 Markov E=    -407.8031952     t=   186765.7
Qu      47922 E=     -381.8824200533 steps=  822 RMS= 0.81351E-03 Markov E=    -407.8031952     t=   186769.2
Qu      47923 E=     -386.7469453154 steps=  608 RMS= 0.93542E-03 Markov E=    -407.8031952     t=   186771.5
Qu      47924 E=     -407.8031761464 steps=  533 RMS= 0.95270E-03 Markov E=    -407.8031952     t=   186773.4
Qu      47925 E=     -404.6368623268 steps=  536 RMS= 0.95821E-03 Markov E=    -407.8031761     t=   186775.4
Qu      47926 E=     -401.3900621245 steps=  394 RMS= 0.86277E-03 Markov E=    -407.8031761     t=   186776.5
Qu      47927 E=     -381.7663321493 steps=  618 RMS= 0.98910E-03 Markov E=    -407.8031761     t=   186778.9
Qu      47928 E=     -404.6369239114 steps=  447 RMS= 0.90347E-03 Markov E=    -407.8031761     t=   186780.4
Qu      47929 E=     -391.1002154271 steps=  907 RMS= 0.82100E-03 Markov E=    -407.8031761     t=   186784.3
Qu      47930 E=     -408.7232454314 steps=  633 RMS= 0.88700E-03 Markov E=    -407.8031761     t=   186786.8
Qu      47931 E=     -408.7232625769 steps=  355 RMS= 0.99004E-03 Markov E=    -408.7232454     t=   186787.8
Qu      47932 E=     -386.5589217637 steps=  788 RMS= 0.76643E-03 Markov E=    -408.7232626     t=   186791.1
Qu      47933 E=     -408.7232699845 steps=  496 RMS= 0.67784E-03 Markov E=    -408.7232626     t=   186792.8
Qu      47934 E=     -408.7232528249 steps=  411 RMS= 0.93782E-03 Markov E=    -408.7232700     t=   186794.1
Qu      47935 E=     -408.7231612088 steps=  886 RMS= 0.81841E-03 Markov E=    -408.7232528     t=   186798.0
Qu      47936 E=     -404.3288974963 steps=  891 RMS= 0.93189E-03 Markov E=    -408.7231612     t=   186801.8
Qu      47937 E=     -404.3036625395 steps=  412 RMS= 0.89250E-03 Markov E=    -408.7231612     t=   186803.1
Qu      47938 E=     -408.7233143814 steps=  585 RMS= 0.68653E-03 Markov E=    -408.7231612     t=   186805.3
Qu      47939 E=     -408.7232492421 steps=  344 RMS= 0.88199E-03 Markov E=    -408.7233144     t=   186806.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47940  did not converge
Qu      47940 E=  1014869.1654799940 steps= 6597 RMS= 0.41941E-01 Markov E=    -408.7232492     t=   186843.0
Qu      47941 E=     -404.3042523311 steps=  543 RMS= 0.98147E-03 Markov E=    -408.7232492     t=   186845.0
Qu      47942 E=     -403.9949643293 steps=  616 RMS= 0.67464E-03 Markov E=    -408.7232492     t=   186847.4
Qu      47943 E=     -408.7232860805 steps=  436 RMS= 0.97961E-03 Markov E=    -408.7232492     t=   186848.8
Qu      47944 E=     -408.7232060485 steps=  297 RMS= 0.90865E-03 Markov E=    -408.7232861     t=   186849.6
Qu      47945 E=     -404.3036472954 steps=  410 RMS= 0.86637E-03 Markov E=    -408.7232060     t=   186850.9
Qu      47946 E=     -408.7232613968 steps=  361 RMS= 0.89212E-03 Markov E=    -408.7232060     t=   186852.0
Qu      47947 E=     -404.3797792727 steps=  643 RMS= 0.72166E-03 Markov E=    -408.7232614     t=   186854.5
Qu      47948 E=     -408.7232622695 steps=  394 RMS= 0.99947E-03 Markov E=    -408.7232614     t=   186855.8
Qu      47949 E=     -397.9174738874 steps=  507 RMS= 0.92433E-03 Markov E=    -408.7232623     t=   186857.6
Qu      47950 E=     -397.3728688388 steps=  484 RMS= 0.97419E-03 Markov E=    -408.7232623     t=   186859.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      47951 E=     -404.3036827014 steps=  612 RMS= 0.64665E-03 Markov E=    -408.7232623     t=   186861.7
Qu      47952 E=     -391.7630351501 steps= 1008 RMS= 0.98663E-03 Markov E=    -408.7232623     t=   186866.3
Qu      47953 E=     -403.9958506983 steps=  693 RMS= 0.95200E-03 Markov E=    -408.7232623     t=   186869.2
Qu      47954 E=     -380.1237134340 steps=  802 RMS= 0.82677E-03 Markov E=    -408.7232623     t=   186872.6
Qu      47955 E=     -403.9950448663 steps=  604 RMS= 0.96611E-03 Markov E=    -408.7232623     t=   186875.0
Qu      47956 E=     -403.9949486819 steps=  504 RMS= 0.96904E-03 Markov E=    -408.7232623     t=   186876.7
Qu      47957 E=     -390.0283154728 steps=  451 RMS= 0.94773E-03 Markov E=    -408.7232623     t=   186878.2
Qu      47958 E=     -404.3036825538 steps=  509 RMS= 0.88329E-03 Markov E=    -408.7232623     t=   186880.1
Qu      47959 E=     -408.7232607131 steps=  357 RMS= 0.97294E-03 Markov E=    -408.7232623     t=   186881.1
Qu      47960 E=     -402.2373428129 steps=  546 RMS= 0.92134E-03 Markov E=    -408.7232607     t=   186883.1
Qu      47961 E=     -408.7232870016 steps=  715 RMS= 0.76818E-03 Markov E=    -408.7232607     t=   186886.1
Qu      47962 E=     -401.1351388356 steps=  394 RMS= 0.78794E-03 Markov E=    -408.7232870     t=   186887.3
Qu      47963 E=     -408.7232719978 steps=  486 RMS= 0.97500E-03 Markov E=    -408.7232870     t=   186889.0
Qu      47964 E=     -404.3036322140 steps=  408 RMS= 0.89124E-03 Markov E=    -408.7232720     t=   186890.3
Qu      47965 E=     -401.8337887711 steps=  502 RMS= 0.87580E-03 Markov E=    -408.7232720     t=   186892.1
Qu      47966 E=     2979.5968570772 steps=  791 RMS= 0.96284E-03 Markov E=    -408.7232720     t=   186895.5
Qu      47967 E=     -408.7232539498 steps=  387 RMS= 0.88921E-03 Markov E=    -408.7232720     t=   186896.6
Qu      47968 E=     -408.7232713400 steps=  594 RMS= 0.88639E-03 Markov E=    -408.7232539     t=   186898.9
Qu      47969 E=     -408.7232838398 steps=  723 RMS= 0.99667E-03 Markov E=    -408.7232713     t=   186901.8
Qu      47970 E=     -404.3036379784 steps=  511 RMS= 0.83979E-03 Markov E=    -408.7232838     t=   186903.7
Qu      47971 E=     -370.5411196308 steps=  646 RMS= 0.82728E-03 Markov E=    -408.7232838     t=   186906.2
Qu      47972 E=     -404.3036378396 steps=  749 RMS= 0.73894E-03 Markov E=    -408.7232838     t=   186909.3
Qu      47973 E=     -404.3036517804 steps=  305 RMS= 0.89238E-03 Markov E=    -404.3036378     t=   186910.1
Qu      47974 E=     -408.7232773512 steps=  521 RMS= 0.88143E-03 Markov E=    -404.3036518     t=   186911.9
Qu      47975 E=     -397.9174556831 steps=  344 RMS= 0.87267E-03 Markov E=    -408.7232774     t=   186912.9
Qu      47976 E=     -408.7232686357 steps=  311 RMS= 0.94110E-03 Markov E=    -408.7232774     t=   186913.8
Qu      47977 E=     -408.7232804337 steps=  367 RMS= 0.90615E-03 Markov E=    -408.7232686     t=   186914.8
Qu      47978 E=     -389.4599868252 steps=  740 RMS= 0.73260E-03 Markov E=    -408.7232804     t=   186918.0
Qu      47979 E=     -396.2912716628 steps=  416 RMS= 0.89420E-03 Markov E=    -408.7232804     t=   186919.3
Qu      47980 E=     -404.3036682950 steps=  436 RMS= 0.94887E-03 Markov E=    -408.7232804     t=   186920.7
Qu      47981 E=     -404.3036725243 steps=  418 RMS= 0.97221E-03 Markov E=    -404.3036683     t=   186922.0
Qu      47982 E=     -404.3116884116 steps=  817 RMS= 0.88099E-03 Markov E=    -404.3036725     t=   186925.6
Qu      47983 E=     -403.9949568980 steps=  536 RMS= 0.92010E-03 Markov E=    -404.3116884     t=   186927.5
Qu      47984 E=     -403.9949572681 steps=  736 RMS= 0.93749E-03 Markov E=    -403.9949569     t=   186930.7
Qu      47985 E=     -392.4685011575 steps=  657 RMS= 0.88328E-03 Markov E=    -403.9949573     t=   186933.4
Qu      47986 E=     -398.9489053657 steps=  413 RMS= 0.90678E-03 Markov E=    -403.9949573     t=   186934.7
Qu      47987 E=     -408.1338735748 steps=  613 RMS= 0.92028E-03 Markov E=    -403.9949573     t=   186937.1
Qu      47988 E=     -408.1338501105 steps=  341 RMS= 0.92404E-03 Markov E=    -408.1338736     t=   186938.1
Qu      47989 E=     -395.2769008560 steps=  456 RMS= 0.89940E-03 Markov E=    -408.1338501     t=   186939.6
Qu      47990 E=     -398.8064415280 steps=  464 RMS= 0.70357E-03 Markov E=    -408.1338501     t=   186941.2
Qu      47991 E=     -398.9489210638 steps=  559 RMS= 0.74141E-03 Markov E=    -408.1338501     t=   186943.3
Qu      47992 E=     -408.1338626794 steps=  397 RMS= 0.94479E-03 Markov E=    -408.1338501     t=   186944.5
Qu      47993 E=     -403.0567292371 steps=  668 RMS= 0.75929E-03 Markov E=    -408.1338627     t=   186947.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   47994  did not converge
Qu      47994 E=   557872.4503208406 steps= 8038 RMS= 0.49617E-02 Markov E=    -408.1338627     t=   186993.2
Qu      47995 E=     -404.2216278534 steps=  443 RMS= 0.96201E-03 Markov E=    -408.1338627     t=   186994.7
Qu      47996 E=     -404.2216643942 steps=  446 RMS= 0.99675E-03 Markov E=    -408.1338627     t=   186996.2
Qu      47997 E=     -404.2216401824 steps=  522 RMS= 0.90115E-03 Markov E=    -408.1338627     t=   186998.0
Qu      47998 E=     -394.2147760527 steps=  457 RMS= 0.79390E-03 Markov E=    -404.2216402     t=   186999.6
Qu      47999 E=     -404.2216611511 steps=  575 RMS= 0.94602E-03 Markov E=    -404.2216402     t=   187001.8
Qu      48000 E=     -393.0775276646 steps=  674 RMS= 0.90119E-03 Markov E=    -404.2216612     t=   187004.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      48001 E=     -404.2216642938 steps=  568 RMS= 0.97061E-03 Markov E=    -404.2216612     t=   187006.8
Qu      48002 E=     -404.3546585335 steps=  867 RMS= 0.69368E-03 Markov E=    -404.2216643     t=   187010.5
Qu      48003 E=     -404.2218693150 steps=  652 RMS= 0.88219E-03 Markov E=    -404.3546585     t=   187013.2
Qu      48004 E=     -404.2216499946 steps=  385 RMS= 0.88199E-03 Markov E=    -404.2218693     t=   187014.4
Qu      48005 E=     -404.2216862316 steps=  501 RMS= 0.77896E-03 Markov E=    -404.2216500     t=   187016.1
Qu      48006 E=     -408.1338706420 steps=  521 RMS= 0.86000E-03 Markov E=    -404.2216862     t=   187018.0
Qu      48007 E=     -404.2215536495 steps=  612 RMS= 0.80079E-03 Markov E=    -408.1338706     t=   187020.4
Qu      48008 E=     -404.2216632856 steps=  655 RMS= 0.93803E-03 Markov E=    -408.1338706     t=   187023.0
Qu      48009 E=     -404.2218871093 steps=  685 RMS= 0.99478E-03 Markov E=    -408.1338706     t=   187025.8
Qu      48010 E=     -395.2768875600 steps=  714 RMS= 0.68707E-03 Markov E=    -408.1338706     t=   187028.7
Qu      48011 E=     -408.1338538553 steps=  386 RMS= 0.85222E-03 Markov E=    -408.1338706     t=   187029.9
Qu      48012 E=     -397.4089394505 steps=  652 RMS= 0.95695E-03 Markov E=    -408.1338539     t=   187032.5
Qu      48013 E=     -385.6746464817 steps=  787 RMS= 0.75264E-03 Markov E=    -408.1338539     t=   187035.9
Qu      48014 E=     -404.2216729141 steps=  491 RMS= 0.98346E-03 Markov E=    -408.1338539     t=   187037.6
Qu      48015 E=     -404.2216731319 steps=  439 RMS= 0.97984E-03 Markov E=    -408.1338539     t=   187039.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48016  did not converge
Qu      48016 E=   407368.9163486590 steps= 5561 RMS= 0.22148E-02 Markov E=    -408.1338539     t=   187070.0
Qu      48017 E=     -408.1338605113 steps=  276 RMS= 0.97036E-03 Markov E=    -408.1338539     t=   187070.8
Qu      48018 E=     -408.1338596137 steps=  305 RMS= 0.98838E-03 Markov E=    -408.1338605     t=   187071.6
Qu      48019 E=     -403.7912147419 steps=  532 RMS= 0.99290E-03 Markov E=    -408.1338596     t=   187073.5
Qu      48020 E=     -404.2217709824 steps=  727 RMS= 0.99321E-03 Markov E=    -408.1338596     t=   187076.5
Qu      48021 E=     -408.1338472540 steps=  297 RMS= 0.67934E-03 Markov E=    -408.1338596     t=   187077.3
Qu      48022 E=     -404.2216816764 steps=  533 RMS= 0.90330E-03 Markov E=    -408.1338473     t=   187079.2
Qu      48023 E=     -393.0779408314 steps=  713 RMS= 0.69073E-03 Markov E=    -404.2216817     t=   187082.1
Qu      48024 E=     -404.2216816798 steps=  486 RMS= 0.99052E-03 Markov E=    -404.2216817     t=   187083.8
Qu      48025 E=     -393.0775180651 steps=  626 RMS= 0.65897E-03 Markov E=    -404.2216817     t=   187086.3
Qu      48026 E=     -372.8095337996 steps=  714 RMS= 0.91821E-03 Markov E=    -404.2216817     t=   187089.2
Qu      48027 E=     -404.2216694708 steps=  491 RMS= 0.86271E-03 Markov E=    -404.2216817     t=   187090.9
Qu      48028 E=     -390.3775212090 steps=  593 RMS= 0.87799E-03 Markov E=    -404.2216695     t=   187093.2
Qu      48029 E=     -404.2216455245 steps=  360 RMS= 0.77615E-03 Markov E=    -404.2216695     t=   187094.2
Qu      48030 E=     -404.2216622031 steps=  532 RMS= 0.94825E-03 Markov E=    -404.2216455     t=   187096.2
Qu      48031 E=     -395.2276904528 steps=  730 RMS= 0.99060E-03 Markov E=    -404.2216622     t=   187099.2
Qu      48032 E=     -404.2216568961 steps=  421 RMS= 0.84789E-03 Markov E=    -404.2216622     t=   187100.5
Qu      48033 E=     -404.2216538017 steps=  434 RMS= 0.99247E-03 Markov E=    -404.2216569     t=   187101.9
WARNING - Quench   48034  did not converge
Qu      48034 E=  1014866.9765681100 steps=10000 RMS= 0.22027     Markov E=    -404.2216538     t=   187159.0
Qu      48035 E=     -391.7206752917 steps=  556 RMS= 0.97345E-03 Markov E=    -404.2216538     t=   187161.1
Qu      48036 E=     -391.8874522961 steps=  585 RMS= 0.98150E-03 Markov E=    -404.2216538     t=   187163.3
Qu      48037 E=     -408.1338756092 steps=  584 RMS= 0.95904E-03 Markov E=    -404.2216538     t=   187165.6
Qu      48038 E=     -402.2670407708 steps=  592 RMS= 0.99948E-03 Markov E=    -408.1338756     t=   187167.9
Qu      48039 E=     -406.4202071391 steps=  363 RMS= 0.97614E-03 Markov E=    -408.1338756     t=   187169.0
Qu      48040 E=     -404.8171991003 steps=  659 RMS= 0.78946E-03 Markov E=    -406.4202071     t=   187171.7
Qu      48041 E=     -385.2327524988 steps=  548 RMS= 0.87678E-03 Markov E=    -406.4202071     t=   187173.7
Qu      48042 E=     -377.5189851806 steps=  690 RMS= 0.83771E-03 Markov E=    -406.4202071     t=   187176.2
Qu      48043 E=     -402.5838053406 steps=  330 RMS= 0.82821E-03 Markov E=    -406.4202071     t=   187177.1
Qu      48044 E=     2106.7970113021 steps=  669 RMS= 0.83287E-03 Markov E=    -406.4202071     t=   187179.7
Qu      48045 E=     -406.4201781582 steps=  483 RMS= 0.99066E-03 Markov E=    -406.4202071     t=   187181.4
Qu      48046 E=     -397.8192841266 steps=  590 RMS= 0.76227E-03 Markov E=    -406.4201782     t=   187183.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48047  did not converge
Qu      48047 E=   557876.7176593277 steps= 5440 RMS= 0.17224E-01 Markov E=    -406.4201782     t=   187214.2
Qu      48048 E=     -406.4202252189 steps=  331 RMS= 0.73661E-03 Markov E=    -406.4201782     t=   187215.1
Qu      48049 E=     -402.5838158924 steps=  649 RMS= 0.81709E-03 Markov E=    -406.4202252     t=   187217.7
Qu      48050 E=     -402.5837881352 steps=  401 RMS= 0.87495E-03 Markov E=    -406.4202252     t=   187219.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      48051 E=     -406.4201932364 steps=  336 RMS= 0.98628E-03 Markov E=    -406.4202252     t=   187219.9
Qu      48052 E=     -397.8193381296 steps=  489 RMS= 0.58915E-03 Markov E=    -406.4201932     t=   187221.6
Qu      48053 E=     -406.4202046063 steps=  351 RMS= 0.83465E-03 Markov E=    -406.4201932     t=   187222.6
Qu      48054 E=     -393.4469752974 steps=  758 RMS= 0.89918E-03 Markov E=    -406.4202046     t=   187225.7
Qu      48055 E=     -394.0621557368 steps=  387 RMS= 0.87327E-03 Markov E=    -406.4202046     t=   187226.9
Qu      48056 E=     -402.5838007870 steps=  501 RMS= 0.82057E-03 Markov E=    -406.4202046     t=   187228.7
Qu      48057 E=     -385.5113887929 steps=  495 RMS= 0.94143E-03 Markov E=    -406.4202046     t=   187230.4
Qu      48058 E=     -407.3673545477 steps=  502 RMS= 0.94838E-03 Markov E=    -406.4202046     t=   187232.1
Qu      48059 E=     -403.7850181759 steps=  782 RMS= 0.76286E-03 Markov E=    -407.3673545     t=   187235.6
Qu      48060 E=     -403.7849870885 steps=  448 RMS= 0.96069E-03 Markov E=    -403.7850182     t=   187237.0
Qu      48061 E=     -405.3729302723 steps=  536 RMS= 0.87490E-03 Markov E=    -403.7849871     t=   187239.0
Qu      48062 E=     -400.4776168174 steps=  564 RMS= 0.97380E-03 Markov E=    -405.3729303     t=   187241.1
Qu      48063 E=     -394.9343254401 steps=  601 RMS= 0.79329E-03 Markov E=    -405.3729303     t=   187243.3
Qu      48064 E=     -400.9352889422 steps=  513 RMS= 0.99122E-03 Markov E=    -405.3729303     t=   187245.2
Qu      48065 E=     -400.7478752448 steps=  664 RMS= 0.88360E-03 Markov E=    -400.9352889     t=   187247.9
Qu      48066 E=     -400.9353071731 steps=  770 RMS= 0.63522E-03 Markov E=    -400.7478752     t=   187251.2
Qu      48067 E=     3314.7595850892 steps=  768 RMS= 0.68091E-03 Markov E=    -400.9353072     t=   187254.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48068  did not converge
Qu      48068 E=   407363.8432902456 steps= 6483 RMS= 0.23368E-02 Markov E=    -400.9353072     t=   187291.9
Qu      48069 E=     -400.9353078467 steps=  705 RMS= 0.99686E-03 Markov E=    -400.9353072     t=   187294.9
Qu      48070 E=     -405.1219716337 steps=  430 RMS= 0.98852E-03 Markov E=    -400.9353078     t=   187296.2
Qu      48071 E=     -405.3729375548 steps=  523 RMS= 0.88530E-03 Markov E=    -405.1219716     t=   187298.1
Qu      48072 E=     -400.9353049583 steps=  811 RMS= 0.82678E-03 Markov E=    -405.3729376     t=   187301.6
Qu      48073 E=     -400.9353019715 steps=  450 RMS= 0.70875E-03 Markov E=    -405.3729376     t=   187303.1
Qu      48074 E=     -399.2658725476 steps=  498 RMS= 0.96268E-03 Markov E=    -405.3729376     t=   187304.8
Qu      48075 E=     -400.9353310272 steps=  936 RMS= 0.32878E-03 Markov E=    -405.3729376     t=   187309.0
Qu      48076 E=     -399.3480368196 steps=  923 RMS= 0.80390E-03 Markov E=    -400.9353310     t=   187313.2
Qu      48077 E=     -399.9522333235 steps=  464 RMS= 0.95410E-03 Markov E=    -399.3480368     t=   187314.7
Qu      48078 E=     -382.6294572253 steps=  774 RMS= 0.91695E-03 Markov E=    -399.9522333     t=   187318.0
Qu      48079 E=     -403.7849763519 steps=  809 RMS= 0.77141E-03 Markov E=    -399.9522333     t=   187321.4
Qu      48080 E=     -399.1253320989 steps=  789 RMS= 0.75059E-03 Markov E=    -403.7849764     t=   187324.8
Qu      48081 E=     -402.0360964539 steps=  351 RMS= 0.64159E-03 Markov E=    -403.7849764     t=   187325.8
Qu      48082 E=     -401.1408495351 steps=  455 RMS= 0.89865E-03 Markov E=    -403.7849764     t=   187327.3
Qu      48083 E=     -396.6467212294 steps= 1216 RMS= 0.83893E-03 Markov E=    -403.7849764     t=   187332.8
Qu      48084 E=     -403.7849715132 steps=  460 RMS= 0.91045E-03 Markov E=    -403.7849764     t=   187334.3
Qu      48085 E=     -398.2874457293 steps=  483 RMS= 0.96360E-03 Markov E=    -403.7849715     t=   187336.0
Qu      48086 E=     -403.0471833785 steps= 1022 RMS= 0.94206E-03 Markov E=    -403.7849715     t=   187340.5
Qu      48087 E=     -407.3927680723 steps=  386 RMS= 0.97086E-03 Markov E=    -403.0471834     t=   187341.7
Qu      48088 E=     -407.3927685826 steps=  360 RMS= 0.98822E-03 Markov E=    -407.3927681     t=   187342.7
Qu      48089 E=     -393.3819970522 steps=  843 RMS= 0.89164E-03 Markov E=    -407.3927686     t=   187346.4
Qu      48090 E=     -407.6544520213 steps=  515 RMS= 0.92494E-03 Markov E=    -407.3927686     t=   187348.3
Qu      48091 E=     -399.2763397683 steps=  465 RMS= 0.99346E-03 Markov E=    -407.6544520     t=   187349.8
Qu      48092 E=     -396.5539252685 steps=  338 RMS= 0.98498E-03 Markov E=    -407.6544520     t=   187350.8
Qu      48093 E=     -403.5803921522 steps=  428 RMS= 0.81873E-03 Markov E=    -407.6544520     t=   187352.1
Qu      48094 E=     -407.6544090441 steps=  287 RMS= 0.94523E-03 Markov E=    -407.6544520     t=   187352.9
Qu      48095 E=     -407.7371442692 steps=  845 RMS= 0.57934E-03 Markov E=    -407.6544090     t=   187356.5
Qu      48096 E=     -373.4014251742 steps=  929 RMS= 0.55148E-03 Markov E=    -407.7371443     t=   187360.7
Qu      48097 E=     -394.0838260934 steps=  623 RMS= 0.92262E-03 Markov E=    -407.7371443     t=   187363.1
Qu      48098 E=     -371.7952185678 steps=  681 RMS= 0.90965E-03 Markov E=    -407.7371443     t=   187365.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48099  did not converge
Qu      48099 E=   407368.7688322602 steps= 4833 RMS= 0.44715E-02 Markov E=    -407.7371443     t=   187392.9
Qu      48100 E=     -403.8765841674 steps=  601 RMS= 0.78930E-03 Markov E=    -407.7371443     t=   187395.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      48101 E=     -405.3143745063 steps=  511 RMS= 0.86055E-03 Markov E=    -407.7371443     t=   187397.0
Qu      48102 E=     -396.5663828181 steps=  705 RMS= 0.66076E-03 Markov E=    -407.7371443     t=   187399.8
Qu      48103 E=     -407.6544265195 steps=  363 RMS= 0.99454E-03 Markov E=    -407.7371443     t=   187400.9
Qu      48104 E=     -407.6544516671 steps=  402 RMS= 0.95940E-03 Markov E=    -407.6544265     t=   187402.2
Qu      48105 E=     -386.9653056158 steps= 1201 RMS= 0.97984E-03 Markov E=    -407.6544517     t=   187407.7
Qu      48106 E=     -396.3687742161 steps=  961 RMS= 0.86521E-03 Markov E=    -407.6544517     t=   187411.8
Qu      48107 E=     -389.6510982114 steps=  841 RMS= 0.84741E-03 Markov E=    -407.6544517     t=   187415.4
Qu      48108 E=     -396.5539520700 steps=  400 RMS= 0.69095E-03 Markov E=    -407.6544517     t=   187416.6
Qu      48109 E=     -395.9434936921 steps=  475 RMS= 0.94805E-03 Markov E=    -407.6544517     t=   187418.2
Qu      48110 E=     -389.6104076085 steps=  652 RMS= 0.78933E-03 Markov E=    -407.6544517     t=   187420.8
Qu      48111 E=     -402.2721712520 steps=  624 RMS= 0.96070E-03 Markov E=    -407.6544517     t=   187423.3
Qu      48112 E=     -390.0263142174 steps=  679 RMS= 0.99546E-03 Markov E=    -407.6544517     t=   187426.0
Qu      48113 E=     -396.5539640041 steps=  371 RMS= 0.98485E-03 Markov E=    -407.6544517     t=   187427.1
Qu      48114 E=     -403.7136529096 steps=  795 RMS= 0.94646E-03 Markov E=    -407.6544517     t=   187430.4
Qu      48115 E=     -386.9652802304 steps= 1012 RMS= 0.95251E-03 Markov E=    -407.6544517     t=   187435.0
Qu      48116 E=     -402.7244139688 steps=  747 RMS= 0.68304E-03 Markov E=    -407.6544517     t=   187438.1
Qu      48117 E=     -391.3158221435 steps=  694 RMS= 0.97463E-03 Markov E=    -407.6544517     t=   187440.9
Qu      48118 E=     -407.4618644559 steps=  697 RMS= 0.80943E-03 Markov E=    -407.6544517     t=   187443.8
Qu      48119 E=     -407.4618519334 steps=  397 RMS= 0.82362E-03 Markov E=    -407.4618645     t=   187445.0
Qu      48120 E=     -403.6167126302 steps=  441 RMS= 0.99652E-03 Markov E=    -407.4618519     t=   187446.4
Qu      48121 E=     -403.7510826504 steps=  847 RMS= 0.74750E-03 Markov E=    -407.4618519     t=   187450.2
Qu      48122 E=     -389.2060640171 steps=  673 RMS= 0.49366E-03 Markov E=    -407.4618519     t=   187452.9
Qu      48123 E=     2502.9350744659 steps=  969 RMS= 0.96702E-03 Markov E=    -407.4618519     t=   187457.3
Qu      48124 E=     -407.4618461248 steps=  493 RMS= 0.82365E-03 Markov E=    -407.4618519     t=   187459.0
Qu      48125 E=     -403.7604313714 steps=  917 RMS= 0.94890E-03 Markov E=    -407.4618461     t=   187463.1
Qu      48126 E=     -408.3834880660 steps=  477 RMS= 0.97602E-03 Markov E=    -407.4618461     t=   187464.7
Qu      48127 E=     -397.6343015736 steps=  381 RMS= 0.85695E-03 Markov E=    -408.3834881     t=   187465.8
Qu      48128 E=     -400.7988081784 steps=  426 RMS= 0.82028E-03 Markov E=    -408.3834881     t=   187467.2
Qu      48129 E=   147613.3854602346 steps= 4418 RMS= 0.97463E-03 Markov E=    -408.3834881     t=   187491.7
Qu      48130 E=     -401.7629145443 steps=  967 RMS= 0.96441E-03 Markov E=    -408.3834881     t=   187496.1
Qu      48131 E=     -403.8298769092 steps=  861 RMS= 0.87742E-03 Markov E=    -408.3834881     t=   187499.9
Qu      48132 E=     -408.3835136168 steps=  462 RMS= 0.88491E-03 Markov E=    -408.3834881     t=   187501.4
Qu      48133 E=     -390.8467910797 steps=  656 RMS= 0.90440E-03 Markov E=    -408.3835136     t=   187504.1
Qu      48134 E=     -408.3723607249 steps=  662 RMS= 0.90300E-03 Markov E=    -408.3835136     t=   187506.7
Qu      48135 E=     -403.8244465359 steps=  425 RMS= 0.69112E-03 Markov E=    -408.3723607     t=   187508.0
Qu      48136 E=     -408.3835049118 steps=  428 RMS= 0.79274E-03 Markov E=    -408.3723607     t=   187509.4
Qu      48137 E=     -400.3980417353 steps=  443 RMS= 0.93603E-03 Markov E=    -408.3835049     t=   187510.8
Qu      48138 E=     -383.2149440515 steps=  807 RMS= 0.90097E-03 Markov E=    -408.3835049     t=   187514.3
Qu      48139 E=     -408.3834613892 steps=  382 RMS= 0.99854E-03 Markov E=    -408.3835049     t=   187515.4
Qu      48140 E=     -394.6733907183 steps=  838 RMS= 0.82474E-03 Markov E=    -408.3834614     t=   187519.0
Qu      48141 E=     -397.6343002440 steps=  479 RMS= 0.93860E-03 Markov E=    -408.3834614     t=   187520.7
Qu      48142 E=     -392.9125935549 steps=  875 RMS= 0.77855E-03 Markov E=    -408.3834614     t=   187524.4
Qu      48143 E=     -403.8244508045 steps=  481 RMS= 0.91843E-03 Markov E=    -408.3834614     t=   187526.1
Qu      48144 E=     -403.8244422057 steps=  426 RMS= 0.87399E-03 Markov E=    -408.3834614     t=   187527.5
Qu      48145 E=     3280.6315322850 steps=  969 RMS= 0.95103E-03 Markov E=    -408.3834614     t=   187531.7
Qu      48146 E=     -394.8378055935 steps=  720 RMS= 0.75865E-03 Markov E=    -408.3834614     t=   187534.6
Qu      48147 E=     -408.3834987673 steps=  379 RMS= 0.76566E-03 Markov E=    -408.3834614     t=   187535.7
Qu      48148 E=     -408.3836703777 steps=  446 RMS= 0.93323E-03 Markov E=    -408.3834988     t=   187537.2
Qu      48149 E=     -408.3834871100 steps=  377 RMS= 0.89239E-03 Markov E=    -408.3836704     t=   187538.3
Qu      48150 E=     -408.3834912573 steps=  345 RMS= 0.88616E-03 Markov E=    -408.3834871     t=   187539.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      48151 E=     -403.8244504747 steps=  408 RMS= 0.98864E-03 Markov E=    -408.3834913     t=   187540.6
Qu      48152 E=     -393.2737726552 steps=  517 RMS= 0.87145E-03 Markov E=    -408.3834913     t=   187542.4
Qu      48153 E=     1190.0637845754 steps=  938 RMS= 0.77242E-03 Markov E=    -408.3834913     t=   187546.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48154  did not converge
Qu      48154 E=     -394.6734673774 steps=  991 RMS= 0.44160E-02 Markov E=    -408.3834913     t=   187551.0
Qu      48155 E=     -390.0082316101 steps=  624 RMS= 0.86221E-03 Markov E=    -408.3834913     t=   187553.5
Qu      48156 E=     -403.8242152757 steps=  494 RMS= 0.88943E-03 Markov E=    -408.3834913     t=   187555.2
Qu      48157 E=     -405.5263837152 steps=  345 RMS= 0.91734E-03 Markov E=    -408.3834913     t=   187556.1
Qu      48158 E=     -405.5263716583 steps=  337 RMS= 0.75165E-03 Markov E=    -405.5263837     t=   187557.1
Qu      48159 E=     -395.4276452166 steps=  555 RMS= 0.96182E-03 Markov E=    -405.5263717     t=   187559.2
Qu      48160 E=     2088.4666011601 steps=  512 RMS= 0.96369E-03 Markov E=    -405.5263717     t=   187561.0
Qu      48161 E=     -405.5264128829 steps=  565 RMS= 0.77336E-03 Markov E=    -405.5263717     t=   187563.1
Qu      48162 E=     -391.6083240769 steps=  724 RMS= 0.92179E-03 Markov E=    -405.5264129     t=   187566.1
Qu      48163 E=     -405.5263827424 steps=  325 RMS= 0.99544E-03 Markov E=    -405.5264129     t=   187567.0
Qu      48164 E=     -386.5106517641 steps=  755 RMS= 0.80563E-03 Markov E=    -405.5263827     t=   187570.2
Qu      48165 E=     -397.7327814225 steps=  663 RMS= 0.62307E-03 Markov E=    -405.5263827     t=   187572.8
Qu      48166 E=     -397.7327655390 steps=  591 RMS= 0.84360E-03 Markov E=    -405.5263827     t=   187575.1
Qu      48167 E=     -405.5264044442 steps=  377 RMS= 0.89771E-03 Markov E=    -405.5263827     t=   187576.2
Qu      48168 E=     -389.8390948949 steps=  695 RMS= 0.96243E-03 Markov E=    -405.5264044     t=   187579.0
Qu      48169 E=     -408.3835011514 steps=  419 RMS= 0.91508E-03 Markov E=    -405.5264044     t=   187580.3
Qu      48170 E=     -408.3836655306 steps=  445 RMS= 0.94590E-03 Markov E=    -408.3835012     t=   187581.8
Qu      48171 E=     -408.3835142160 steps=  350 RMS= 0.80943E-03 Markov E=    -408.3836655     t=   187582.8
Qu      48172 E=     -408.3835090744 steps=  413 RMS= 0.81199E-03 Markov E=    -408.3835142     t=   187584.1
Qu      48173 E=     -380.2237839629 steps=  798 RMS= 0.72776E-03 Markov E=    -408.3835091     t=   187587.4
Qu      48174 E=     -390.8760483359 steps=  769 RMS= 0.70262E-03 Markov E=    -408.3835091     t=   187590.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48175  did not converge
Qu      48175 E=   407357.7841314144 steps= 3956 RMS= 0.61826E-02 Markov E=    -408.3835091     t=   187612.8
Qu      48176 E=     -386.3187418507 steps=  647 RMS= 0.94224E-03 Markov E=    -408.3835091     t=   187615.4
Qu      48177 E=     3283.8058547424 steps=  829 RMS= 0.86631E-03 Markov E=    -408.3835091     t=   187618.9
Qu      48178 E=     -408.3834984099 steps=  316 RMS= 0.98833E-03 Markov E=    -408.3835091     t=   187619.8
Qu      48179 E=     -391.1991928755 steps=  673 RMS= 0.64149E-03 Markov E=    -408.3834984     t=   187622.5
Qu      48180 E=     -397.1107766420 steps=  439 RMS= 0.94464E-03 Markov E=    -408.3834984     t=   187623.9
Qu      48181 E=     -387.5119442176 steps=  456 RMS= 0.99096E-03 Markov E=    -408.3834984     t=   187625.4
Qu      48182 E=     -403.5163857919 steps=  583 RMS= 0.97769E-03 Markov E=    -408.3834984     t=   187627.6
Qu      48183 E=     -408.4086832885 steps=  698 RMS= 0.94560E-03 Markov E=    -408.3834984     t=   187630.5
Qu      48184 E=     -408.3835034666 steps=  668 RMS= 0.91159E-03 Markov E=    -408.4086833     t=   187633.2
Qu      48185 E=     -388.9736473755 steps=  693 RMS= 0.82117E-03 Markov E=    -408.3835035     t=   187636.0
Qu      48186 E=     -398.8304378819 steps=  596 RMS= 0.86018E-03 Markov E=    -408.3835035     t=   187638.4
Qu      48187 E=     -403.5163619821 steps=  504 RMS= 0.94953E-03 Markov E=    -408.3835035     t=   187640.2
Qu      48188 E=     -397.6342222393 steps=  518 RMS= 0.98328E-03 Markov E=    -408.3835035     t=   187642.0
Qu      48189 E=     -407.7380680006 steps=  391 RMS= 0.94889E-03 Markov E=    -408.3835035     t=   187643.2
Qu      48190 E=     -403.0586378859 steps=  457 RMS= 0.91018E-03 Markov E=    -407.7380680     t=   187644.7
Qu      48191 E=     -407.7380197536 steps=  330 RMS= 0.94571E-03 Markov E=    -407.7380680     t=   187645.7
Qu      48192 E=     -407.7380566420 steps=  480 RMS= 0.76051E-03 Markov E=    -407.7380198     t=   187647.3
Qu      48193 E=     -407.7380372238 steps=  342 RMS= 0.82316E-03 Markov E=    -407.7380566     t=   187648.3
Qu      48194 E=     -388.0291112098 steps=  660 RMS= 0.92361E-03 Markov E=    -407.7380372     t=   187651.0
Qu      48195 E=     -389.7786235360 steps=  711 RMS= 0.97530E-03 Markov E=    -407.7380372     t=   187653.9
Qu      48196 E=     -393.0512507629 steps=  770 RMS= 0.88783E-03 Markov E=    -407.7380372     t=   187657.1
Qu      48197 E=     -397.5333595846 steps=  450 RMS= 0.99477E-03 Markov E=    -407.7380372     t=   187658.6
Qu      48198 E=     -407.7380760557 steps=  440 RMS= 0.60640E-03 Markov E=    -407.7380372     t=   187660.0
Qu      48199 E=     -395.2563658453 steps=  431 RMS= 0.95084E-03 Markov E=    -407.7380761     t=   187661.4
Qu      48200 E=     -401.8004906868 steps=  500 RMS= 0.92115E-03 Markov E=    -407.7380761     t=   187663.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      48201 E=     -407.7380766943 steps=  793 RMS= 0.96122E-03 Markov E=    -407.7380761     t=   187666.6
Qu      48202 E=     -399.4428993483 steps=  416 RMS= 0.87351E-03 Markov E=    -407.7380767     t=   187667.9
Qu      48203 E=     -403.0586444755 steps=  447 RMS= 0.99577E-03 Markov E=    -407.7380767     t=   187669.4
Qu      48204 E=     -390.7214587654 steps=  516 RMS= 0.90112E-03 Markov E=    -407.7380767     t=   187671.2
Qu      48205 E=     -391.2187775317 steps=  464 RMS= 0.74834E-03 Markov E=    -407.7380767     t=   187672.7
Qu      48206 E=     -407.7094696577 steps=  499 RMS= 0.79846E-03 Markov E=    -407.7380767     t=   187674.4
Qu      48207 E=     -393.0888942015 steps=  437 RMS= 0.82890E-03 Markov E=    -407.7094697     t=   187675.8
Qu      48208 E=     -392.1572468677 steps=  670 RMS= 0.51050E-03 Markov E=    -407.7094697     t=   187678.5
Qu      48209 E=     -402.7537676882 steps=  450 RMS= 0.99645E-03 Markov E=    -407.7094697     t=   187680.0
Qu      48210 E=     -402.1909016844 steps=  662 RMS= 0.89684E-03 Markov E=    -407.7094697     t=   187682.6
Qu      48211 E=     -402.7537513003 steps=  425 RMS= 0.96557E-03 Markov E=    -407.7094697     t=   187684.0
Qu      48212 E=     -402.7537638474 steps=  403 RMS= 0.86280E-03 Markov E=    -407.7094697     t=   187685.2
Qu      48213 E=     -395.2685409651 steps=  496 RMS= 0.96545E-03 Markov E=    -407.7094697     t=   187687.0
Qu      48214 E=     -395.3005088531 steps=  346 RMS= 0.83607E-03 Markov E=    -407.7094697     t=   187688.0
Qu      48215 E=     -402.7543638209 steps=  656 RMS= 0.92442E-03 Markov E=    -407.7094697     t=   187690.6
Qu      48216 E=     -402.7092297425 steps=  797 RMS= 0.89825E-03 Markov E=    -407.7094697     t=   187694.0
Qu      48217 E=     -402.7537621279 steps=  450 RMS= 0.89748E-03 Markov E=    -407.7094697     t=   187695.5
Qu      48218 E=     -389.7142315765 steps=  442 RMS= 0.97156E-03 Markov E=    -407.7094697     t=   187696.9
Qu      48219 E=     -407.7380782670 steps=  407 RMS= 0.69755E-03 Markov E=    -407.7094697     t=   187698.2
Qu      48220 E=     -385.0910480411 steps=  633 RMS= 0.67886E-03 Markov E=    -407.7380783     t=   187700.6
Qu      48221 E=     -407.7380633014 steps=  404 RMS= 0.97967E-03 Markov E=    -407.7380783     t=   187701.9
Qu      48222 E=     -397.5333748316 steps=  619 RMS= 0.81296E-03 Markov E=    -407.7380633     t=   187704.3
Qu      48223 E=     -390.7635350893 steps=  464 RMS= 0.87516E-03 Markov E=    -407.7380633     t=   187705.8
Qu      48224 E=     -403.0586511428 steps=  404 RMS= 0.82057E-03 Markov E=    -407.7380633     t=   187707.1
Qu      48225 E=     -397.1025342550 steps=  451 RMS= 0.84287E-03 Markov E=    -407.7380633     t=   187708.6
Qu      48226 E=     -401.0277187955 steps=  411 RMS= 0.99980E-03 Markov E=    -407.7380633     t=   187709.9
Qu      48227 E=     -402.7537618905 steps=  465 RMS= 0.72485E-03 Markov E=    -407.7380633     t=   187711.4
Qu      48228 E=     2106.3053944374 steps=  735 RMS= 0.80843E-03 Markov E=    -407.7380633     t=   187714.5
Qu      48229 E=     -388.0144121593 steps=  840 RMS= 0.83524E-03 Markov E=    -407.7380633     t=   187718.0
Qu      48230 E=     -407.7380269323 steps=  353 RMS= 0.90641E-03 Markov E=    -407.7380633     t=   187719.0
Qu      48231 E=     -390.0772398847 steps=  737 RMS= 0.78600E-03 Markov E=    -407.7380269     t=   187722.0
Qu      48232 E=     -407.7381040747 steps=  681 RMS= 0.81928E-03 Markov E=    -407.7380269     t=   187724.8
Qu      48233 E=     -407.7381199148 steps=  469 RMS= 0.67312E-03 Markov E=    -407.7381041     t=   187726.4
Qu      48234 E=     -395.3875824079 steps=  603 RMS= 0.85544E-03 Markov E=    -407.7381199     t=   187728.7
Qu      48235 E=     -387.4781259553 steps=  846 RMS= 0.99101E-03 Markov E=    -407.7381199     t=   187732.3
Qu      48236 E=     -390.9474225000 steps=  718 RMS= 0.97345E-03 Markov E=    -407.7381199     t=   187735.4
Qu      48237 E=     -407.7380684492 steps=  280 RMS= 0.95880E-03 Markov E=    -407.7381199     t=   187736.1
Qu      48238 E=     2974.5766948823 steps=  563 RMS= 0.94143E-03 Markov E=    -407.7380684     t=   187738.2
Qu      48239 E=     -396.6137307717 steps=  423 RMS= 0.96176E-03 Markov E=    -407.7380684     t=   187739.5
Qu      48240 E=     -389.2498767073 steps=  494 RMS= 0.90515E-03 Markov E=    -407.7380684     t=   187741.2
Qu      48241 E=     -403.0586423456 steps=  385 RMS= 0.94946E-03 Markov E=    -407.7380684     t=   187742.4
Qu      48242 E=     -407.7380460053 steps=  341 RMS= 0.96888E-03 Markov E=    -407.7380684     t=   187743.3
Qu      48243 E=     -407.7380718194 steps=  394 RMS= 0.92203E-03 Markov E=    -407.7380460     t=   187744.5
Qu      48244 E=     -407.7381090388 steps=  506 RMS= 0.91279E-03 Markov E=    -407.7380718     t=   187746.3
Qu      48245 E=     -407.7380691361 steps=  695 RMS= 0.87249E-03 Markov E=    -407.7381090     t=   187749.1
Qu      48246 E=     2108.8922452595 steps=  644 RMS= 0.71465E-03 Markov E=    -407.7380691     t=   187751.6
Qu      48247 E=     -391.5620288511 steps=  510 RMS= 0.98573E-03 Markov E=    -407.7380691     t=   187753.3
Qu      48248 E=     -390.4924737461 steps=  468 RMS= 0.91686E-03 Markov E=    -407.7380691     t=   187754.9
Qu      48249 E=     -407.7380384435 steps=  358 RMS= 0.98308E-03 Markov E=    -407.7380691     t=   187755.9
Qu      48250 E=     -406.8398300980 steps=  550 RMS= 0.96546E-03 Markov E=    -407.7380384     t=   187757.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      48251 E=     -403.4010356804 steps=  434 RMS= 0.82042E-03 Markov E=    -406.8398301     t=   187759.3
Qu      48252 E=     -406.8398133085 steps=  356 RMS= 0.66282E-03 Markov E=    -406.8398301     t=   187760.3
Qu      48253 E=     -406.8397645385 steps=  613 RMS= 0.94252E-03 Markov E=    -406.8398133     t=   187762.6
Qu      48254 E=     -388.8671487639 steps=  765 RMS= 0.79773E-03 Markov E=    -406.8397645     t=   187765.7
Qu      48255 E=     -403.4020991093 steps=  553 RMS= 0.98485E-03 Markov E=    -406.8397645     t=   187767.7
Qu      48256 E=     -406.8398025112 steps=  383 RMS= 0.94798E-03 Markov E=    -406.8397645     t=   187768.8
Qu      48257 E=     -406.8397751029 steps=  365 RMS= 0.98413E-03 Markov E=    -406.8398025     t=   187769.9
Qu      48258 E=     -394.4615358415 steps=  536 RMS= 0.99892E-03 Markov E=    -406.8397751     t=   187771.8
Qu      48259 E=     -386.2545728129 steps=  610 RMS= 0.96909E-03 Markov E=    -394.4615358     t=   187774.1
Qu      48260 E=     -395.2660065877 steps=  430 RMS= 0.90560E-03 Markov E=    -394.4615358     t=   187775.4
Qu      48261 E=     -395.0552485740 steps=  645 RMS= 0.93860E-03 Markov E=    -395.2660066     t=   187777.8
Qu      48262 E=     -395.0552637116 steps=  487 RMS= 0.85550E-03 Markov E=    -395.0552486     t=   187779.5
Qu      48263 E=     -395.0552724230 steps=  436 RMS= 0.98655E-03 Markov E=    -395.0552637     t=   187780.9
Qu      48264 E=     -395.0552807112 steps=  515 RMS= 0.78595E-03 Markov E=    -395.0552724     t=   187782.6
Qu      48265 E=     -402.9967358833 steps=  695 RMS= 0.91984E-03 Markov E=    -395.0552807     t=   187785.4
Qu      48266 E=     -402.9907774399 steps=  550 RMS= 0.97044E-03 Markov E=    -402.9967359     t=   187787.4
Qu      48267 E=     -402.9907388404 steps=  388 RMS= 0.98963E-03 Markov E=    -402.9907774     t=   187788.5
Qu      48268 E=     -402.9907728076 steps=  408 RMS= 0.79558E-03 Markov E=    -402.9907388     t=   187789.8
Qu      48269 E=     -395.9073498929 steps=  688 RMS= 0.93314E-03 Markov E=    -402.9907728     t=   187792.5
Qu      48270 E=     -406.8398017073 steps=  587 RMS= 0.98362E-03 Markov E=    -402.9907728     t=   187794.7
Qu      48271 E=     -406.8398282722 steps=  457 RMS= 0.86788E-03 Markov E=    -406.8398017     t=   187796.2
Qu      48272 E=     -406.8398028230 steps=  336 RMS= 0.88721E-03 Markov E=    -406.8398283     t=   187797.1
Qu      48273 E=     -403.4010311823 steps=  524 RMS= 0.98751E-03 Markov E=    -406.8398028     t=   187799.0
Qu      48274 E=     -396.3810681547 steps=  573 RMS= 0.99189E-03 Markov E=    -406.8398028     t=   187801.1
Qu      48275 E=     -401.8389681592 steps=  821 RMS= 0.78800E-03 Markov E=    -406.8398028     t=   187804.5
Qu      48276 E=     -406.8398157230 steps=  408 RMS= 0.92637E-03 Markov E=    -406.8398028     t=   187805.8
Qu      48277 E=     -382.9248977513 steps=  663 RMS= 0.95377E-03 Markov E=    -406.8398157     t=   187808.4
Qu      48278 E=     -406.8398181340 steps=  333 RMS= 0.75191E-03 Markov E=    -406.8398157     t=   187809.3
Qu      48279 E=     -390.9861449486 steps=  852 RMS= 0.82999E-03 Markov E=    -406.8398181     t=   187812.9
Qu      48280 E=     -381.1507342883 steps=  633 RMS= 0.92993E-03 Markov E=    -406.8398181     t=   187815.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48281  did not converge
Qu      48281 E=  1644846.8806624430 steps= 7326 RMS= 0.11908     Markov E=    -406.8398181     t=   187855.4
Qu      48282 E=     -388.3090924752 steps=  563 RMS= 0.99533E-03 Markov E=    -406.8398181     t=   187857.4
Qu      48283 E=     -396.3810666532 steps=  416 RMS= 0.95480E-03 Markov E=    -406.8398181     t=   187858.7
Qu      48284 E=     -400.5691181657 steps=  422 RMS= 0.86459E-03 Markov E=    -406.8398181     t=   187860.0
Qu      48285 E=     -394.9587727360 steps=  613 RMS= 0.96365E-03 Markov E=    -406.8398181     t=   187862.3
Qu      48286 E=     -403.4009514907 steps=  774 RMS= 0.93281E-03 Markov E=    -406.8398181     t=   187865.5
Qu      48287 E=     -402.3372028001 steps=  496 RMS= 0.96797E-03 Markov E=    -406.8398181     t=   187867.2
Qu      48288 E=     -403.4012295773 steps=  703 RMS= 0.90195E-03 Markov E=    -406.8398181     t=   187869.9
Qu      48289 E=     -397.6850269959 steps=  431 RMS= 0.76097E-03 Markov E=    -406.8398181     t=   187871.3
Qu      48290 E=     -406.8398293157 steps=  467 RMS= 0.91696E-03 Markov E=    -406.8398181     t=   187872.8
Qu      48291 E=     -394.4615439340 steps=  510 RMS= 0.96746E-03 Markov E=    -406.8398293     t=   187874.6
Qu      48292 E=     -397.6101360947 steps=  485 RMS= 0.90776E-03 Markov E=    -406.8398293     t=   187876.2
Qu      48293 E=     -395.1143280108 steps=  821 RMS= 0.90078E-03 Markov E=    -406.8398293     t=   187879.6
Qu      48294 E=     -403.0586420950 steps=  400 RMS= 0.93672E-03 Markov E=    -406.8398293     t=   187880.8
Qu      48295 E=     -394.8118853582 steps=  494 RMS= 0.72386E-03 Markov E=    -406.8398293     t=   187882.5
Qu      48296 E=     -406.8398075530 steps=  364 RMS= 0.83166E-03 Markov E=    -406.8398293     t=   187883.6
Qu      48297 E=     -406.8397887516 steps=  335 RMS= 0.80269E-03 Markov E=    -406.8398076     t=   187884.5
Qu      48298 E=     -392.1463965043 steps=  545 RMS= 0.91842E-03 Markov E=    -406.8397888     t=   187886.5
Qu      48299 E=     -403.5196405728 steps=  763 RMS= 0.87619E-03 Markov E=    -406.8397888     t=   187889.6
Qu      48300 E=     -403.4010443089 steps=  597 RMS= 0.86775E-03 Markov E=    -406.8397888     t=   187891.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      48301 E=     -403.4010529149 steps=  458 RMS= 0.96671E-03 Markov E=    -406.8397888     t=   187893.4
Qu      48302 E=     -402.2583742578 steps=  378 RMS= 0.97187E-03 Markov E=    -406.8397888     t=   187894.6
Qu      48303 E=     -402.9907767034 steps=  475 RMS= 0.92537E-03 Markov E=    -406.8397888     t=   187896.1
Qu      48304 E=     -385.5989798644 steps=  678 RMS= 0.94563E-03 Markov E=    -406.8397888     t=   187898.8
Qu      48305 E=     -403.4010538948 steps=  551 RMS= 0.96848E-03 Markov E=    -406.8397888     t=   187900.8
Qu      48306 E=     -406.8398242635 steps=  492 RMS= 0.96554E-03 Markov E=    -406.8397888     t=   187902.4
Qu      48307 E=     -391.3755219709 steps=  551 RMS= 0.98029E-03 Markov E=    -406.8398243     t=   187904.4
Qu      48308 E=     -390.1942579090 steps=  523 RMS= 0.87545E-03 Markov E=    -406.8398243     t=   187906.2
Qu      48309 E=     -403.4010322145 steps=  592 RMS= 0.87142E-03 Markov E=    -406.8398243     t=   187908.5
Qu      48310 E=     -395.9289241195 steps=  377 RMS= 0.92051E-03 Markov E=    -403.4010322     t=   187909.6
Qu      48311 E=     -394.9587127443 steps=  653 RMS= 0.99647E-03 Markov E=    -403.4010322     t=   187912.1
Qu      48312 E=     -391.1277857992 steps=  627 RMS= 0.89303E-03 Markov E=    -403.4010322     t=   187914.4
Qu      48313 E=     -398.0644971080 steps=  379 RMS= 0.94994E-03 Markov E=    -403.4010322     t=   187915.6
Qu      48314 E=     -397.7539129395 steps=  517 RMS= 0.74775E-03 Markov E=    -403.4010322     t=   187917.3
Qu      48315 E=     -403.4010484899 steps=  476 RMS= 0.83719E-03 Markov E=    -403.4010322     t=   187918.9
Qu      48316 E=     -398.0645004826 steps=  585 RMS= 0.89786E-03 Markov E=    -403.4010485     t=   187921.1
Qu      48317 E=     -401.9017304868 steps=  802 RMS= 0.74634E-03 Markov E=    -403.4010485     t=   187924.4
Qu      48318 E=     -391.3896235050 steps=  505 RMS= 0.89418E-03 Markov E=    -403.4010485     t=   187926.2
Qu      48319 E=     -403.4010396114 steps=  385 RMS= 0.85729E-03 Markov E=    -403.4010485     t=   187927.3
Qu      48320 E=     -403.4010427658 steps=  410 RMS= 0.98729E-03 Markov E=    -403.4010396     t=   187928.6
Qu      48321 E=     -399.6757927348 steps=  515 RMS= 0.97005E-03 Markov E=    -403.4010428     t=   187930.4
Qu      48322 E=     -403.4024556981 steps=  640 RMS= 0.96649E-03 Markov E=    -403.4010428     t=   187932.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48323  did not converge
Qu      48323 E=   418584.7691311544 steps= 6621 RMS= 0.17827E-01 Markov E=    -403.4024557     t=   187968.6
Qu      48324 E=     2090.0024869712 steps=  838 RMS= 0.77213E-03 Markov E=    -403.4024557     t=   187972.1
Qu      48325 E=     -403.4010039668 steps=  453 RMS= 0.93495E-03 Markov E=    -403.4024557     t=   187973.6
Qu      48326 E=     -387.7823686272 steps=  587 RMS= 0.98028E-03 Markov E=    -403.4010040     t=   187975.8
Qu      48327 E=     -403.4010248622 steps=  384 RMS= 0.93731E-03 Markov E=    -403.4010040     t=   187977.0
Qu      48328 E=     -400.5938891835 steps=  923 RMS= 0.88851E-03 Markov E=    -403.4010249     t=   187980.8
Qu      48329 E=     -401.8389692665 steps=  542 RMS= 0.98731E-03 Markov E=    -400.5938892     t=   187982.8
Qu      48330 E=     -406.7994772526 steps=  551 RMS= 0.93129E-03 Markov E=    -401.8389693     t=   187984.8
Qu      48331 E=     -402.5235634463 steps=  432 RMS= 0.91864E-03 Markov E=    -406.7994773     t=   187986.2
Qu      48332 E=     -394.6686303968 steps=  711 RMS= 0.97512E-03 Markov E=    -406.7994773     t=   187989.0
Qu      48333 E=     -392.5696276459 steps=  386 RMS= 0.99583E-03 Markov E=    -406.7994773     t=   187990.1
Qu      48334 E=     -392.2385283241 steps=  845 RMS= 0.80461E-03 Markov E=    -406.7994773     t=   187993.7
Qu      48335 E=     -385.9215172474 steps=  660 RMS= 0.76015E-03 Markov E=    -406.7994773     t=   187996.3
Qu      48336 E=     -398.6339606775 steps=  624 RMS= 0.99540E-03 Markov E=    -406.7994773     t=   187998.7
Qu      48337 E=     -406.7994678756 steps=  339 RMS= 0.91071E-03 Markov E=    -406.7994773     t=   187999.6
Qu      48338 E=     -394.6772479114 steps=  431 RMS= 0.88421E-03 Markov E=    -406.7994679     t=   188001.0
Qu      48339 E=     -391.3788470084 steps=  690 RMS= 0.84110E-03 Markov E=    -406.7994679     t=   188003.7
Qu      48340 E=     -378.7120776001 steps=  662 RMS= 0.76544E-03 Markov E=    -406.7994679     t=   188006.3
Qu      48341 E=     -403.7565544409 steps=  452 RMS= 0.84457E-03 Markov E=    -406.7994679     t=   188007.8
Qu      48342 E=     -398.3334181960 steps=  468 RMS= 0.94201E-03 Markov E=    -406.7994679     t=   188009.4
Qu      48343 E=     -396.0372754290 steps=  658 RMS= 0.77602E-03 Markov E=    -406.7994679     t=   188012.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48344  did not converge
Qu      48344 E=     -394.4810861073 steps=  988 RMS= 0.10750     Markov E=    -406.7994679     t=   188016.4
Qu      48345 E=     -389.7227577570 steps=  404 RMS= 0.95863E-03 Markov E=    -406.7994679     t=   188017.7
Qu      48346 E=     -399.4881520367 steps=  697 RMS= 0.90563E-03 Markov E=    -406.7994679     t=   188020.4
Qu      48347 E=     -395.5601677146 steps=  784 RMS= 0.96599E-03 Markov E=    -406.7994679     t=   188023.6
Qu      48348 E=     -395.5387019427 steps=  692 RMS= 0.82320E-03 Markov E=    -406.7994679     t=   188026.3
Qu      48349 E=     -388.8826684819 steps=  657 RMS= 0.99800E-03 Markov E=    -406.7994679     t=   188028.8
Qu      48350 E=     -406.7994740250 steps=  348 RMS= 0.80723E-03 Markov E=    -406.7994679     t=   188029.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      48351 E=     -406.7994708853 steps=  382 RMS= 0.77249E-03 Markov E=    -406.7994740     t=   188030.9
Qu      48352 E=     -402.4288820588 steps=  432 RMS= 0.98635E-03 Markov E=    -406.7994709     t=   188032.3
Qu      48353 E=     -398.5156902168 steps=  366 RMS= 0.94232E-03 Markov E=    -406.7994709     t=   188033.3
Qu      48354 E=     -373.8236553553 steps=  778 RMS= 0.93251E-03 Markov E=    -406.7994709     t=   188036.5
Qu      48355 E=     -387.1812575783 steps=  526 RMS= 0.94658E-03 Markov E=    -406.7994709     t=   188038.3
Qu      48356 E=     3284.2636820033 steps=  820 RMS= 0.95008E-03 Markov E=    -406.7994709     t=   188041.5
Qu      48357 E=     -394.4875676655 steps=  666 RMS= 0.71219E-03 Markov E=    -406.7994709     t=   188044.2
Qu      48358 E=     -383.7544230049 steps=  647 RMS= 0.91466E-03 Markov E=    -406.7994709     t=   188046.6
Qu      48359 E=     -406.7994663977 steps=  334 RMS= 0.98799E-03 Markov E=    -406.7994709     t=   188047.5
Qu      48360 E=     -384.8298504494 steps=  748 RMS= 0.92140E-03 Markov E=    -406.7994664     t=   188050.6
Qu      48361 E=     -406.7994604845 steps=  340 RMS= 0.97689E-03 Markov E=    -406.7994664     t=   188051.5
Qu      48362 E=     -402.5235673185 steps=  483 RMS= 0.94784E-03 Markov E=    -406.7994605     t=   188053.1
Qu      48363 E=     -389.5022709967 steps=  644 RMS= 0.87478E-03 Markov E=    -406.7994605     t=   188055.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48364  did not converge
Qu      48364 E=  1644854.6882970480 steps= 7713 RMS= 0.27041E-01 Markov E=    -406.7994605     t=   188098.3
Qu      48365 E=     -406.7994598213 steps=  368 RMS= 0.94535E-03 Markov E=    -406.7994605     t=   188099.4
Qu      48366 E=     -391.1334867358 steps= 1198 RMS= 0.98476E-03 Markov E=    -406.7994598     t=   188104.8
Qu      48367 E=     -391.7679705972 steps=  455 RMS= 0.89910E-03 Markov E=    -406.7994598     t=   188106.3
Qu      48368 E=     -377.5592692629 steps=  959 RMS= 0.95429E-03 Markov E=    -406.7994598     t=   188110.4
Qu      48369 E=     -396.5150072266 steps=  447 RMS= 0.86064E-03 Markov E=    -406.7994598     t=   188111.8
Qu      48370 E=     -395.5387234893 steps=  670 RMS= 0.85606E-03 Markov E=    -406.7994598     t=   188114.5
WARNING - Quench   48371  did not converge
Qu      48371 E=  1068806.4462551730 steps=10000 RMS= 0.66766     Markov E=    -406.7994598     t=   188168.5
Qu      48372 E=     -383.6961034360 steps=  817 RMS= 0.94364E-03 Markov E=    -406.7994598     t=   188171.9
Qu      48373 E=     -406.7994482277 steps=  353 RMS= 0.85523E-03 Markov E=    -406.7994598     t=   188172.9
Qu      48374 E=     -402.5235317801 steps=  649 RMS= 0.98279E-03 Markov E=    -406.7994482     t=   188175.3
Qu      48375 E=     -392.6511630008 steps=  585 RMS= 0.86587E-03 Markov E=    -406.7994482     t=   188177.5
Qu      48376 E=     -389.9863432594 steps=  517 RMS= 0.93331E-03 Markov E=    -406.7994482     t=   188179.2
Qu      48377 E=     -402.5315271586 steps=  703 RMS= 0.93938E-03 Markov E=    -406.7994482     t=   188182.0
Qu      48378 E=     2107.5319298483 steps=  932 RMS= 0.99337E-03 Markov E=    -406.7994482     t=   188186.0
Qu      48379 E=     -406.7994708316 steps=  333 RMS= 0.76805E-03 Markov E=    -406.7994482     t=   188186.9
Qu      48380 E=     -402.2342790986 steps=  381 RMS= 0.99760E-03 Markov E=    -406.7994708     t=   188188.1
Qu      48381 E=     -406.7994507651 steps=  292 RMS= 0.97995E-03 Markov E=    -406.7994708     t=   188188.8
Qu      48382 E=     -386.0384674206 steps= 1173 RMS= 0.65740E-03 Markov E=    -406.7994508     t=   188194.2
Qu      48383 E=     -402.5235215522 steps=  676 RMS= 0.88514E-03 Markov E=    -406.7994508     t=   188196.9
Qu      48384 E=     -402.2637293131 steps=  357 RMS= 0.74979E-03 Markov E=    -406.7994508     t=   188197.9
Qu      48385 E=     -394.0416988546 steps=  545 RMS= 0.72347E-03 Markov E=    -406.7994508     t=   188199.9
Qu      48386 E=     -404.4014418580 steps=  518 RMS= 0.98652E-03 Markov E=    -406.7994508     t=   188201.6
Qu      48387 E=     -406.7994218642 steps=  338 RMS= 0.99697E-03 Markov E=    -406.7994508     t=   188202.6
Qu      48388 E=     -401.6300638179 steps=  832 RMS= 0.91962E-03 Markov E=    -406.7994219     t=   188206.1
Qu      48389 E=     -402.5235595880 steps=  499 RMS= 0.96451E-03 Markov E=    -406.7994219     t=   188207.8
Qu      48390 E=     -395.5387468548 steps=  569 RMS= 0.95432E-03 Markov E=    -406.7994219     t=   188209.9
Qu      48391 E=     -402.5235654299 steps=  503 RMS= 0.82988E-03 Markov E=    -406.7994219     t=   188211.6
Qu      48392 E=     -402.5235435060 steps=  445 RMS= 0.89982E-03 Markov E=    -406.7994219     t=   188213.1
Qu      48393 E=   147673.6563352315 steps= 4251 RMS= 0.90047E-03 Markov E=    -406.7994219     t=   188235.8
Qu      48394 E=     -397.3977214650 steps=  462 RMS= 0.96497E-03 Markov E=    -406.7994219     t=   188237.3
Qu      48395 E=     -406.7994744084 steps=  311 RMS= 0.92312E-03 Markov E=    -406.7994219     t=   188238.2
Qu      48396 E=     -406.7994535719 steps=  400 RMS= 0.84669E-03 Markov E=    -406.7994744     t=   188239.4
Qu      48397 E=     -393.7949503210 steps=  695 RMS= 0.90908E-03 Markov E=    -406.7994536     t=   188242.2
Qu      48398 E=     -386.2860234430 steps=  594 RMS= 0.73039E-03 Markov E=    -406.7994536     t=   188244.4
Qu      48399 E=     -406.7994323088 steps=  347 RMS= 0.95330E-03 Markov E=    -406.7994536     t=   188245.4
Qu      48400 E=     -389.4412037569 steps=  859 RMS= 0.81433E-03 Markov E=    -406.7994323     t=   188249.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      48401 E=     -397.3974407746 steps=  623 RMS= 0.99291E-03 Markov E=    -406.7994323     t=   188251.4
Qu      48402 E=     -402.5235659680 steps=  465 RMS= 0.78324E-03 Markov E=    -406.7994323     t=   188252.9
Qu      48403 E=     -406.7994655359 steps=  474 RMS= 0.94937E-03 Markov E=    -406.7994323     t=   188254.5
Qu      48404 E=     -406.7972096773 steps=  391 RMS= 0.98074E-03 Markov E=    -406.7994655     t=   188255.7
Qu      48405 E=     -392.7432921550 steps=  615 RMS= 0.98288E-03 Markov E=    -406.7972097     t=   188258.0
Qu      48406 E=     -399.2200851645 steps=  432 RMS= 0.86387E-03 Markov E=    -406.7972097     t=   188259.4
Qu      48407 E=     -399.7484810432 steps=  531 RMS= 0.93198E-03 Markov E=    -406.7972097     t=   188261.3
Qu      48408 E=     -406.7972074683 steps=  349 RMS= 0.99749E-03 Markov E=    -406.7972097     t=   188262.3
Qu      48409 E=     -402.4416104341 steps=  633 RMS= 0.93974E-03 Markov E=    -406.7972075     t=   188264.7
Qu      48410 E=     -406.7971913497 steps=  412 RMS= 0.95974E-03 Markov E=    -406.7972075     t=   188265.9
Qu      48411 E=     -396.0539210947 steps=  850 RMS= 0.79703E-03 Markov E=    -406.7971913     t=   188269.5
Qu      48412 E=     -387.9537185375 steps=  741 RMS= 0.52177E-03 Markov E=    -406.7971913     t=   188272.5
Qu      48413 E=     -406.7972280852 steps=  387 RMS= 0.60225E-03 Markov E=    -406.7971913     t=   188273.6
Qu      48414 E=     -406.7973040174 steps=  618 RMS= 0.81755E-03 Markov E=    -406.7972281     t=   188275.9
Qu      48415 E=     -386.7823433357 steps=  844 RMS= 0.91386E-03 Markov E=    -406.7973040     t=   188279.4
Qu      48416 E=     -391.5218425640 steps=  420 RMS= 0.99859E-03 Markov E=    -406.7973040     t=   188280.7
Qu      48417 E=     -406.7972019094 steps=  330 RMS= 0.94755E-03 Markov E=    -406.7973040     t=   188281.6
Qu      48418 E=     -386.0498832204 steps=  627 RMS= 0.87552E-03 Markov E=    -406.7972019     t=   188284.0
Qu      48419 E=     -406.7972192726 steps=  401 RMS= 0.99988E-03 Markov E=    -406.7972019     t=   188285.2
Qu      48420 E=     -383.6292516663 steps=  529 RMS= 0.77803E-03 Markov E=    -406.7972193     t=   188287.0
Qu      48421 E=     -384.1859644181 steps=  677 RMS= 0.99482E-03 Markov E=    -406.7972193     t=   188289.6
Qu      48422 E=     -406.7972137308 steps=  280 RMS= 0.90178E-03 Markov E=    -406.7972193     t=   188290.4
Qu      48423 E=     -402.4297662430 steps=  742 RMS= 0.90653E-03 Markov E=    -406.7972137     t=   188293.3
Qu      48424 E=     -395.6551374628 steps=  488 RMS= 0.96963E-03 Markov E=    -406.7972137     t=   188294.9
Qu      48425 E=     -406.7972157389 steps=  309 RMS= 0.98146E-03 Markov E=    -406.7972137     t=   188295.8
Qu      48426 E=     -384.3690222754 steps=  857 RMS= 0.92598E-03 Markov E=    -406.7972157     t=   188299.4
WARNING - Quench   48427  did not converge
Qu      48427 E=   940265.2593381689 steps=10000 RMS=  7.5479     Markov E=    -406.7972157     t=   188353.2
Qu      48428 E=     -406.7972140611 steps=  277 RMS= 0.78808E-03 Markov E=    -406.7972157     t=   188353.9
Qu      48429 E=     -402.4288882252 steps= 1047 RMS= 0.85053E-03 Markov E=    -406.7972141     t=   188358.5
Qu      48430 E=     -406.7972190105 steps=  515 RMS= 0.92990E-03 Markov E=    -406.7972141     t=   188360.3
Qu      48431 E=     -402.4288864701 steps=  496 RMS= 0.81607E-03 Markov E=    -406.7972190     t=   188362.0
Qu      48432 E=     -389.5249288339 steps=  491 RMS= 0.90616E-03 Markov E=    -406.7972190     t=   188363.7
Qu      48433 E=     -402.4287386632 steps=  538 RMS= 0.96623E-03 Markov E=    -406.7972190     t=   188365.6
Qu      48434 E=     -406.7971902640 steps=  290 RMS= 0.95147E-03 Markov E=    -406.7972190     t=   188366.4
Qu      48435 E=     -394.2747048199 steps=  657 RMS= 0.93795E-03 Markov E=    -406.7971903     t=   188369.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48436  did not converge
Qu      48436 E=   563064.7798552020 steps= 5754 RMS= 0.19076E-01 Markov E=    -406.7971903     t=   188400.9
Qu      48437 E=     -402.4288893487 steps=  494 RMS= 0.94548E-03 Markov E=    -406.7971903     t=   188402.6
Qu      48438 E=     -396.9500425075 steps=  495 RMS= 0.95216E-03 Markov E=    -406.7971903     t=   188404.2
Qu      48439 E=     -402.4288792091 steps=  438 RMS= 0.89293E-03 Markov E=    -406.7971903     t=   188405.7
Qu      48440 E=     -406.7972200569 steps=  304 RMS= 0.95505E-03 Markov E=    -406.7971903     t=   188406.5
Qu      48441 E=     -385.1157374056 steps=  445 RMS= 0.96542E-03 Markov E=    -406.7972201     t=   188407.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48442  did not converge
Qu      48442 E=   418573.9013536975 steps= 5287 RMS= 0.34535E-02 Markov E=    -406.7972201     t=   188436.6
Qu      48443 E=     -390.9388332411 steps=  842 RMS= 0.59917E-03 Markov E=    -406.7972201     t=   188440.1
Qu      48444 E=     -406.7972032008 steps=  342 RMS= 0.92906E-03 Markov E=    -406.7972201     t=   188441.1
Qu      48445 E=     -398.5653167021 steps=  422 RMS= 0.93207E-03 Markov E=    -406.7972032     t=   188442.4
Qu      48446 E=     2113.6010348311 steps=  444 RMS= 0.90848E-03 Markov E=    -406.7972032     t=   188443.8
Qu      48447 E=     -402.4288598462 steps=  438 RMS= 0.95817E-03 Markov E=    -406.7972032     t=   188445.2
Qu      48448 E=     -406.8282893059 steps=  852 RMS= 0.78737E-03 Markov E=    -406.7972032     t=   188448.8
Qu      48449 E=     -402.5220723500 steps=  681 RMS= 0.84566E-03 Markov E=    -406.8282893     t=   188451.4
Qu      48450 E=     -393.2990293369 steps=  659 RMS= 0.68810E-03 Markov E=    -406.8282893     t=   188454.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      48451 E=     -406.7972218917 steps=  383 RMS= 0.83493E-03 Markov E=    -406.8282893     t=   188455.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48452  did not converge
Qu      48452 E=   557868.0530522009 steps= 5532 RMS= 0.15398E-02 Markov E=    -406.7972219     t=   188485.4
Qu      48453 E=     -381.8981060258 steps=  697 RMS= 0.99620E-03 Markov E=    -406.7972219     t=   188488.1
Qu      48454 E=     -388.5390390999 steps=  816 RMS= 0.77476E-03 Markov E=    -406.7972219     t=   188491.5
Qu      48455 E=     2944.2309579044 steps=  846 RMS= 0.50544E-03 Markov E=    -406.7972219     t=   188494.9
Qu      48456 E=     -379.6963122498 steps=  714 RMS= 0.85309E-03 Markov E=    -406.7972219     t=   188497.8
Qu      48457 E=     -406.4081313275 steps=  298 RMS= 0.83709E-03 Markov E=    -406.7972219     t=   188498.6
Qu      48458 E=     -406.7972188706 steps=  418 RMS= 0.76462E-03 Markov E=    -406.4081313     t=   188499.9
Qu      48459 E=     -389.3454143636 steps=  888 RMS= 0.83425E-03 Markov E=    -406.7972189     t=   188503.6
Qu      48460 E=     -390.1444763087 steps=  922 RMS= 0.95859E-03 Markov E=    -406.7972189     t=   188507.5
Qu      48461 E=     -406.7972161724 steps=  311 RMS= 0.91419E-03 Markov E=    -406.7972189     t=   188508.4
Qu      48462 E=     -402.6880172268 steps=  325 RMS= 0.95561E-03 Markov E=    -406.7972162     t=   188509.2
Qu      48463 E=     -404.4028096031 steps=  456 RMS= 0.80373E-03 Markov E=    -406.7972162     t=   188510.7
Qu      48464 E=     -402.4375328942 steps=  638 RMS= 0.93451E-03 Markov E=    -406.7972162     t=   188513.1
Qu      48465 E=     -387.4290496108 steps=  777 RMS= 0.74885E-03 Markov E=    -406.7972162     t=   188516.2
Qu      48466 E=     -380.6882174477 steps=  631 RMS= 0.98141E-03 Markov E=    -406.7972162     t=   188518.6
Qu      48467 E=     -390.7289028137 steps=  433 RMS= 0.86125E-03 Markov E=    -406.7972162     t=   188520.0
Qu      48468 E=     -406.7972215835 steps=  648 RMS= 0.88176E-03 Markov E=    -406.7972162     t=   188522.5
Qu      48469 E=     -387.0133414390 steps=  595 RMS= 0.94774E-03 Markov E=    -406.7972216     t=   188524.6
Qu      48470 E=     -402.4288846297 steps=  543 RMS= 0.74135E-03 Markov E=    -406.7972216     t=   188526.5
Qu      48471 E=     -406.7972210451 steps=  310 RMS= 0.92198E-03 Markov E=    -406.7972216     t=   188527.4
Qu      48472 E=     -389.8137232727 steps=  712 RMS= 0.98668E-03 Markov E=    -406.7972210     t=   188530.2
Qu      48473 E=     -401.2669520019 steps=  905 RMS= 0.84116E-03 Markov E=    -406.7972210     t=   188533.9
Qu      48474 E=     -402.4288659717 steps=  401 RMS= 0.83116E-03 Markov E=    -406.7972210     t=   188535.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48475  did not converge
Qu      48475 E=   557877.9967505137 steps= 7271 RMS= 0.57098E-02 Markov E=    -406.7972210     t=   188575.1
Qu      48476 E=     -402.4103552149 steps=  684 RMS= 0.78516E-03 Markov E=    -406.7972210     t=   188577.7
Qu      48477 E=     -406.7972199280 steps=  453 RMS= 0.92445E-03 Markov E=    -406.7972210     t=   188579.2
Qu      48478 E=     -406.7972067857 steps=  391 RMS= 0.99575E-03 Markov E=    -406.7972199     t=   188580.3
Qu      48479 E=     -385.9346913354 steps=  702 RMS= 0.87762E-03 Markov E=    -406.7972068     t=   188583.1
Qu      48480 E=     -401.3218536617 steps=  420 RMS= 0.90746E-03 Markov E=    -406.7972068     t=   188584.4
Qu      48481 E=     -389.8667612970 steps=  614 RMS= 0.93479E-03 Markov E=    -406.7972068     t=   188586.7
Qu      48482 E=     -393.3075599364 steps=  626 RMS= 0.74818E-03 Markov E=    -406.7972068     t=   188589.1
Qu      48483 E=     -406.4081444154 steps=  411 RMS= 0.88123E-03 Markov E=    -406.7972068     t=   188590.3
Qu      48484 E=     -395.7517373035 steps=  748 RMS= 0.88612E-03 Markov E=    -406.4081444     t=   188593.3
Qu      48485 E=     -398.3946351077 steps=  692 RMS= 0.91039E-03 Markov E=    -406.4081444     t=   188596.1
Qu      48486 E=     -406.7994694800 steps=  444 RMS= 0.93086E-03 Markov E=    -406.4081444     t=   188597.5
Qu      48487 E=     -402.5235673637 steps=  610 RMS= 0.92295E-03 Markov E=    -406.7994695     t=   188599.8
Qu      48488 E=     -406.7994796777 steps=  380 RMS= 0.80661E-03 Markov E=    -406.7994695     t=   188600.9
Qu      48489 E=     -385.3843213210 steps=  779 RMS= 0.93205E-03 Markov E=    -406.7994797     t=   188604.1
Qu      48490 E=     -406.7994329689 steps=  333 RMS= 0.98420E-03 Markov E=    -406.7994797     t=   188605.0
Qu      48491 E=     -395.5618006642 steps=  800 RMS= 0.81259E-03 Markov E=    -406.7994330     t=   188608.3
Qu      48492 E=     -402.5235564466 steps=  505 RMS= 0.97123E-03 Markov E=    -406.7994330     t=   188610.1
Qu      48493 E=     -402.5235618079 steps=  483 RMS= 0.95190E-03 Markov E=    -406.7994330     t=   188611.7
Qu      48494 E=     -388.2684276855 steps=  454 RMS= 0.83331E-03 Markov E=    -402.5235618     t=   188613.2
Qu      48495 E=     -395.1625252523 steps=  692 RMS= 0.88338E-03 Markov E=    -402.5235618     t=   188615.9
Qu      48496 E=     -401.8389644666 steps=  565 RMS= 0.71472E-03 Markov E=    -402.5235618     t=   188618.0
Qu      48497 E=     -391.5953448543 steps=  417 RMS= 0.74063E-03 Markov E=    -401.8389645     t=   188619.3
Qu      48498 E=     -401.8389736935 steps=  477 RMS= 0.87197E-03 Markov E=    -401.8389645     t=   188620.9
Qu      48499 E=     -401.8429856159 steps=  832 RMS= 0.95659E-03 Markov E=    -401.8389737     t=   188624.3
Qu      48500 E=     -401.8389710074 steps=  596 RMS= 0.87290E-03 Markov E=    -401.8429856     t=   188626.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      48501 E=     6943.8073803209 steps=  731 RMS= 0.96656E-03 Markov E=    -401.8389710     t=   188629.4
Qu      48502 E=     -401.8388788388 steps=  587 RMS= 0.97719E-03 Markov E=    -401.8389710     t=   188631.6
Qu      48503 E=     -401.8389622805 steps=  506 RMS= 0.99953E-03 Markov E=    -401.8388788     t=   188633.3
Qu      48504 E=     2940.7966645835 steps=  676 RMS= 0.95480E-03 Markov E=    -401.8389623     t=   188635.8
Qu      48505 E=     -402.1891606327 steps=  829 RMS= 0.94608E-03 Markov E=    -401.8389623     t=   188639.2
Qu      48506 E=     -402.5235197767 steps=  749 RMS= 0.87956E-03 Markov E=    -402.1891606     t=   188642.3
Qu      48507 E=     -402.3816606112 steps=  742 RMS= 0.66856E-03 Markov E=    -402.5235198     t=   188645.2
Qu      48508 E=     -402.5235539780 steps=  502 RMS= 0.90093E-03 Markov E=    -402.3816606     t=   188646.9
Qu      48509 E=     -388.2684840843 steps=  497 RMS= 0.96011E-03 Markov E=    -402.5235540     t=   188648.6
Qu      48510 E=     -402.5235512746 steps=  419 RMS= 0.88061E-03 Markov E=    -402.5235540     t=   188649.9
Qu      48511 E=     -388.5459327248 steps=  613 RMS= 0.93869E-03 Markov E=    -402.5235513     t=   188652.3
Qu      48512 E=     -406.7994563102 steps=  595 RMS= 0.88082E-03 Markov E=    -402.5235513     t=   188654.5
Qu      48513 E=     -406.7994710545 steps=  379 RMS= 0.98627E-03 Markov E=    -406.7994563     t=   188655.6
Qu      48514 E=     -402.5235301265 steps=  501 RMS= 0.91019E-03 Markov E=    -406.7994711     t=   188657.4
Qu      48515 E=     -387.9471052476 steps=  770 RMS= 0.63544E-03 Markov E=    -406.7994711     t=   188660.5
Qu      48516 E=     -383.6644819976 steps=  970 RMS= 0.89564E-03 Markov E=    -406.7994711     t=   188664.7
Qu      48517 E=     -402.5234813668 steps=  772 RMS= 0.71235E-03 Markov E=    -406.7994711     t=   188668.0
Qu      48518 E=     -385.7717731773 steps=  680 RMS= 0.89035E-03 Markov E=    -406.7994711     t=   188670.7
Qu      48519 E=     -406.7993795835 steps=  406 RMS= 0.95397E-03 Markov E=    -406.7994711     t=   188671.9
Qu      48520 E=     -402.5234891025 steps=  761 RMS= 0.79447E-03 Markov E=    -406.7993796     t=   188675.1
Qu      48521 E=     -392.7431826872 steps=  689 RMS= 0.95633E-03 Markov E=    -406.7993796     t=   188677.8
Qu      48522 E=     -406.7993707558 steps=  809 RMS= 0.85644E-03 Markov E=    -406.7993796     t=   188681.2
Qu      48523 E=     -387.1757475643 steps=  982 RMS= 0.65064E-03 Markov E=    -406.7993708     t=   188685.4
Qu      48524 E=     -402.5235760475 steps= 1191 RMS= 0.84022E-03 Markov E=    -406.7993708     t=   188691.0
Qu      48525 E=     -403.5172632857 steps=  766 RMS= 0.75465E-03 Markov E=    -406.7993708     t=   188694.1
Qu      48526 E=     -406.7994253830 steps=  414 RMS= 0.83865E-03 Markov E=    -406.7993708     t=   188695.3
Qu      48527 E=     -406.7992575252 steps= 1142 RMS= 0.53739E-03 Markov E=    -406.7994254     t=   188700.5
Qu      48528 E=     -402.5233895741 steps=  786 RMS= 0.79137E-03 Markov E=    -406.7992575     t=   188703.7
Qu      48529 E=     -401.6235547939 steps=  819 RMS= 0.86618E-03 Markov E=    -406.7992575     t=   188707.2
Qu      48530 E=     -406.7994115423 steps=  727 RMS= 0.70741E-03 Markov E=    -406.7992575     t=   188710.1
Qu      48531 E=     -383.8365271469 steps=  932 RMS= 0.87456E-03 Markov E=    -406.7994115     t=   188714.2
Qu      48532 E=     -402.5235348770 steps=  546 RMS= 0.92128E-03 Markov E=    -406.7994115     t=   188716.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48533  did not converge
Qu      48533 E=   418582.6070708943 steps= 7628 RMS= 0.51367E-02 Markov E=    -406.7994115     t=   188758.2
Qu      48534 E=     -399.2201506471 steps=  461 RMS= 0.84199E-03 Markov E=    -406.7994115     t=   188759.7
Qu      48535 E=     -402.5235530457 steps=  648 RMS= 0.84040E-03 Markov E=    -406.7994115     t=   188762.2
Qu      48536 E=     -402.5235516259 steps=  570 RMS= 0.91058E-03 Markov E=    -406.7994115     t=   188764.3
Qu      48537 E=     -406.7994380168 steps=  363 RMS= 0.95208E-03 Markov E=    -406.7994115     t=   188765.3
Qu      48538 E=     -402.4640084004 steps=  796 RMS= 0.79687E-03 Markov E=    -406.7994380     t=   188768.6
Qu      48539 E=     -402.5216343184 steps=  793 RMS= 0.80250E-03 Markov E=    -406.7994380     t=   188772.0
Qu      48540 E=     -390.1263835119 steps=  766 RMS= 0.95693E-03 Markov E=    -406.7994380     t=   188775.2
Qu      48541 E=     -395.3994680954 steps=  478 RMS= 0.89283E-03 Markov E=    -406.7994380     t=   188776.8
Qu      48542 E=     -397.7364323503 steps=  649 RMS= 0.95362E-03 Markov E=    -406.7994380     t=   188779.3
Qu      48543 E=     -406.7994826677 steps=  483 RMS= 0.82542E-03 Markov E=    -406.7994380     t=   188781.0
Qu      48544 E=     -402.5235760485 steps= 1160 RMS= 0.74255E-03 Markov E=    -406.7994827     t=   188786.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48545  did not converge
Qu      48545 E=   407365.4508961520 steps= 7114 RMS= 0.24703E-01 Markov E=    -406.7994827     t=   188824.9
Qu      48546 E=     -402.5235382633 steps=  734 RMS= 0.82285E-03 Markov E=    -406.7994827     t=   188827.8
Qu      48547 E=     -387.4261073280 steps=  523 RMS= 0.89577E-03 Markov E=    -406.7994827     t=   188829.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48548  did not converge
Qu      48548 E=   557868.0530186080 steps= 4445 RMS= 0.72894E-02 Markov E=    -406.7994827     t=   188853.7
Qu      48549 E=     -401.1544563313 steps=  873 RMS= 0.95068E-03 Markov E=    -406.7994827     t=   188857.2
Qu      48550 E=     -382.5040507518 steps=  593 RMS= 0.86855E-03 Markov E=    -406.7994827     t=   188859.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      48551 E=   147673.5397890572 steps= 4535 RMS= 0.98886E-03 Markov E=    -406.7994827     t=   188883.2
Qu      48552 E=     -393.5546589360 steps=  654 RMS= 0.87913E-03 Markov E=    -406.7994827     t=   188885.8
Qu      48553 E=     -406.7994493432 steps=  443 RMS= 0.85771E-03 Markov E=    -406.7994827     t=   188887.2
Qu      48554 E=     -401.8056000814 steps=  390 RMS= 0.90768E-03 Markov E=    -406.7994493     t=   188888.4
Qu      48555 E=     -402.5958031935 steps=  617 RMS= 0.98192E-03 Markov E=    -406.7994493     t=   188890.7
Qu      48556 E=     -402.5235479572 steps=  543 RMS= 0.95045E-03 Markov E=    -406.7994493     t=   188892.7
Qu      48557 E=     -402.5235685580 steps=  664 RMS= 0.90808E-03 Markov E=    -406.7994493     t=   188895.3
Qu      48558 E=     -402.5470569672 steps=  666 RMS= 0.95436E-03 Markov E=    -406.7994493     t=   188897.9
Qu      48559 E=     -400.8372165449 steps= 1043 RMS= 0.86972E-03 Markov E=    -406.7994493     t=   188902.4
Qu      48560 E=     -391.5129024356 steps=  548 RMS= 0.99360E-03 Markov E=    -406.7994493     t=   188904.4
Qu      48561 E=     -406.7994621375 steps=  307 RMS= 0.95423E-03 Markov E=    -406.7994493     t=   188905.2
Qu      48562 E=     -373.2766834137 steps=  651 RMS= 0.66364E-03 Markov E=    -406.7994621     t=   188907.6
Qu      48563 E=     -406.7972260243 steps=  440 RMS= 0.99515E-03 Markov E=    -406.7994621     t=   188909.0
Qu      48564 E=     -402.4288759281 steps=  500 RMS= 0.96075E-03 Markov E=    -406.7972260     t=   188910.7
Qu      48565 E=     -391.0603795273 steps=  879 RMS= 0.93763E-03 Markov E=    -406.7972260     t=   188914.4
Qu      48566 E=     -402.4288736352 steps=  417 RMS= 0.92791E-03 Markov E=    -406.7972260     t=   188915.7
Qu      48567 E=     -391.3337318173 steps=  592 RMS= 0.78569E-03 Markov E=    -406.7972260     t=   188917.9
Qu      48568 E=     -402.4288646740 steps=  444 RMS= 0.82489E-03 Markov E=    -406.7972260     t=   188919.3
Qu      48569 E=     -401.8004842092 steps=  451 RMS= 0.97886E-03 Markov E=    -406.7972260     t=   188920.8
Qu      48570 E=     -402.4288847511 steps=  502 RMS= 0.94078E-03 Markov E=    -406.7972260     t=   188922.5
Qu      48571 E=     -395.7683064438 steps=  892 RMS= 0.98606E-03 Markov E=    -406.7972260     t=   188926.3
Qu      48572 E=     -406.7972232016 steps=  381 RMS= 0.77718E-03 Markov E=    -406.7972260     t=   188927.5
Qu      48573 E=     -398.7695624886 steps=  488 RMS= 0.98799E-03 Markov E=    -406.7972232     t=   188929.1
Qu      48574 E=     -402.4413476536 steps=  514 RMS= 0.94251E-03 Markov E=    -406.7972232     t=   188930.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48575  did not converge
Qu      48575 E=   418583.7758298567 steps= 6961 RMS= 0.63617E-02 Markov E=    -406.7972232     t=   188969.0
Qu      48576 E=     -406.7971947866 steps=  316 RMS= 0.87491E-03 Markov E=    -406.7972232     t=   188969.9
Qu      48577 E=     -399.3128429431 steps=  503 RMS= 0.88145E-03 Markov E=    -406.7971948     t=   188971.7
Qu      48578 E=     -388.9652780932 steps=  667 RMS= 0.95746E-03 Markov E=    -406.7971948     t=   188974.3
Qu      48579 E=     -388.7665145627 steps=  527 RMS= 0.76154E-03 Markov E=    -406.7971948     t=   188976.1
Qu      48580 E=     -402.4288834848 steps=  476 RMS= 0.96532E-03 Markov E=    -406.7971948     t=   188977.7
Qu      48581 E=     -402.4288843579 steps=  467 RMS= 0.89450E-03 Markov E=    -406.7971948     t=   188979.3
Qu      48582 E=   147672.1901369651 steps= 4997 RMS= 0.97836E-03 Markov E=    -406.7971948     t=   189006.3
Qu      48583 E=     -402.4288332167 steps=  454 RMS= 0.87557E-03 Markov E=    -406.7971948     t=   189007.8
Qu      48584 E=     -402.4288750248 steps=  451 RMS= 0.72682E-03 Markov E=    -406.7971948     t=   189009.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48585  did not converge
Qu      48585 E=   557874.7326932721 steps= 6576 RMS= 0.82458E-02 Markov E=    -406.7971948     t=   189045.5
Qu      48586 E=     -390.8173873037 steps=  758 RMS= 0.96129E-03 Markov E=    -406.7971948     t=   189048.6
Qu      48587 E=     -402.4295033277 steps=  495 RMS= 0.95604E-03 Markov E=    -406.7971948     t=   189050.3
Qu      48588 E=     -395.8457519019 steps=  407 RMS= 0.85714E-03 Markov E=    -406.7971948     t=   189051.5
Qu      48589 E=     -402.4317992026 steps=  427 RMS= 0.87619E-03 Markov E=    -406.7971948     t=   189052.9
Qu      48590 E=     -406.7994647003 steps=  551 RMS= 0.86027E-03 Markov E=    -406.7971948     t=   189054.9
Qu      48591 E=     -393.1468916494 steps=  488 RMS= 0.79346E-03 Markov E=    -406.7994647     t=   189056.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48592  did not converge
Qu      48592 E=   912835.4396021127 steps= 5533 RMS= 0.16622E-01 Markov E=    -406.7994647     t=   189086.7
Qu      48593 E=     -402.5235544526 steps=  446 RMS= 0.92143E-03 Markov E=    -406.7994647     t=   189088.2
Qu      48594 E=     -394.6689212764 steps= 1252 RMS= 0.98239E-03 Markov E=    -402.5235545     t=   189093.9
Qu      48595 E=     -402.5259670798 steps=  630 RMS= 0.88709E-03 Markov E=    -402.5235545     t=   189096.3
Qu      48596 E=     -402.5234931430 steps=  427 RMS= 0.95894E-03 Markov E=    -402.5259671     t=   189097.7
Qu      48597 E=     -396.9448708884 steps=  351 RMS= 0.70587E-03 Markov E=    -402.5234931     t=   189098.7
Qu      48598 E=     -402.5295332483 steps=  652 RMS= 0.68021E-03 Markov E=    -402.5234931     t=   189101.1
Qu      48599 E=     -398.3334185785 steps=  449 RMS= 0.88294E-03 Markov E=    -402.5295332     t=   189102.6
Qu      48600 E=     -402.5235473121 steps=  482 RMS= 0.92497E-03 Markov E=    -402.5295332     t=   189104.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      48601 E=     -402.5235686578 steps=  432 RMS= 0.81419E-03 Markov E=    -402.5235473     t=   189105.6
Qu      48602 E=     -402.5235648395 steps=  570 RMS= 0.80888E-03 Markov E=    -402.5235687     t=   189107.8
Qu      48603 E=     -402.5235024930 steps=  473 RMS= 0.72535E-03 Markov E=    -402.5235648     t=   189109.4
Qu      48604 E=     -402.5245439586 steps=  501 RMS= 0.90898E-03 Markov E=    -402.5235025     t=   189111.1
Qu      48605 E=     -406.8004819732 steps=  562 RMS= 0.98533E-03 Markov E=    -402.5245440     t=   189113.1
Qu      48606 E=     -406.7994628278 steps=  397 RMS= 0.92526E-03 Markov E=    -406.8004820     t=   189114.3
Qu      48607 E=     -402.5235555367 steps=  439 RMS= 0.94559E-03 Markov E=    -406.7994628     t=   189115.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48608  did not converge
Qu      48608 E=   402404.2341851942 steps= 7802 RMS= 0.22594E-02 Markov E=    -402.5235555     t=   189159.1
Qu      48609 E=     -402.5235514248 steps=  455 RMS= 0.87496E-03 Markov E=    -402.5235555     t=   189160.6
Qu      48610 E=     -402.5235377353 steps=  426 RMS= 0.96194E-03 Markov E=    -402.5235514     t=   189162.0
Qu      48611 E=     -402.5235478483 steps=  474 RMS= 0.89165E-03 Markov E=    -402.5235377     t=   189163.5
Qu      48612 E=     -402.5235596258 steps=  612 RMS= 0.87740E-03 Markov E=    -402.5235478     t=   189165.9
Qu      48613 E=     -399.4881496063 steps=  391 RMS= 0.94538E-03 Markov E=    -402.5235596     t=   189167.0
Qu      48614 E=     -402.5235519285 steps=  539 RMS= 0.90994E-03 Markov E=    -402.5235596     t=   189168.9
Qu      48615 E=     -392.6511644350 steps=  557 RMS= 0.81650E-03 Markov E=    -402.5235519     t=   189170.9
Qu      48616 E=     -402.5480040369 steps=  710 RMS= 0.89016E-03 Markov E=    -402.5235519     t=   189173.7
Qu      48617 E=     -406.7994630568 steps=  476 RMS= 0.94299E-03 Markov E=    -402.5480040     t=   189175.3
Qu      48618 E=     -402.5235449606 steps=  422 RMS= 0.91959E-03 Markov E=    -406.7994631     t=   189176.6
Qu      48619 E=     -402.7365586781 steps=  401 RMS= 0.86801E-03 Markov E=    -406.7994631     t=   189177.8
Qu      48620 E=     -402.5235520078 steps=  484 RMS= 0.90989E-03 Markov E=    -406.7994631     t=   189179.5
Qu      48621 E=     -396.1707191159 steps=  507 RMS= 0.97954E-03 Markov E=    -406.7994631     t=   189181.2
Qu      48622 E=     -406.5387284681 steps=  552 RMS= 0.80881E-03 Markov E=    -406.7994631     t=   189183.1
Qu      48623 E=     -402.5235428898 steps=  554 RMS= 0.94514E-03 Markov E=    -406.5387285     t=   189185.2
Qu      48624 E=     -406.7994580556 steps=  392 RMS= 0.96920E-03 Markov E=    -406.5387285     t=   189186.3
Qu      48625 E=     -402.5235541894 steps=  495 RMS= 0.88343E-03 Markov E=    -406.7994581     t=   189188.0
Qu      48626 E=     -402.5235637673 steps=  440 RMS= 0.79137E-03 Markov E=    -406.7994581     t=   189189.5
Qu      48627 E=     -388.2804251470 steps=  787 RMS= 0.78388E-03 Markov E=    -406.7994581     t=   189192.7
Qu      48628 E=     -402.5235426382 steps=  605 RMS= 0.89331E-03 Markov E=    -406.7994581     t=   189195.0
Qu      48629 E=     -399.4881507339 steps=  411 RMS= 0.90521E-03 Markov E=    -402.5235426     t=   189196.2
Qu      48630 E=     -399.4880812390 steps=  368 RMS= 0.84832E-03 Markov E=    -399.4881507     t=   189197.3
Qu      48631 E=     -402.5235584090 steps=  517 RMS= 0.99960E-03 Markov E=    -399.4880812     t=   189199.1
Qu      48632 E=     -406.7994787208 steps=  547 RMS= 0.93067E-03 Markov E=    -402.5235584     t=   189201.1
Qu      48633 E=     -402.5235638235 steps=  476 RMS= 0.77016E-03 Markov E=    -406.7994787     t=   189202.7
Qu      48634 E=     -389.0074585597 steps=  837 RMS= 0.84448E-03 Markov E=    -406.7994787     t=   189206.2
Qu      48635 E=     -393.4323427564 steps=  701 RMS= 0.89487E-03 Markov E=    -406.7994787     t=   189209.0
Qu      48636 E=     -401.0277253108 steps=  512 RMS= 0.99251E-03 Markov E=    -406.7994787     t=   189210.7
Qu      48637 E=     -396.5133056382 steps=  696 RMS= 0.88221E-03 Markov E=    -401.0277253     t=   189213.4
Qu      48638 E=     -384.4086474302 steps=  786 RMS= 0.77114E-03 Markov E=    -396.5133056     t=   189216.7
Qu      48639 E=     -396.5126432259 steps=  360 RMS= 0.90415E-03 Markov E=    -396.5133056     t=   189217.7
Qu      48640 E=     -396.5126502146 steps=  426 RMS= 0.98009E-03 Markov E=    -396.5126432     t=   189219.0
Qu      48641 E=     -392.5969035807 steps=  724 RMS= 0.83829E-03 Markov E=    -396.5126502     t=   189221.9
WARNING - Quench   48642  did not converge
Qu      48642 E=  1014867.8872109330 steps=10000 RMS=  1.4333     Markov E=    -396.5126502     t=   189276.5
Qu      48643 E=     -396.1444210840 steps= 1030 RMS= 0.92121E-03 Markov E=    -396.5126502     t=   189280.8
Qu      48644 E=     -388.4400714680 steps=  516 RMS= 0.91327E-03 Markov E=    -396.1444211     t=   189282.6
Qu      48645 E=     -396.1443777370 steps=  436 RMS= 0.66656E-03 Markov E=    -396.1444211     t=   189283.9
Qu      48646 E=     -396.1444041316 steps=  381 RMS= 0.81068E-03 Markov E=    -396.1443777     t=   189285.0
Qu      48647 E=     -396.1589304795 steps=  890 RMS= 0.92387E-03 Markov E=    -396.1444041     t=   189288.9
Qu      48648 E=     -391.2074349842 steps=  477 RMS= 0.89274E-03 Markov E=    -396.1589305     t=   189290.4
Qu      48649 E=     -383.7927999064 steps=  766 RMS= 0.97249E-03 Markov E=    -391.2074350     t=   189293.6
Qu      48650 E=     -391.2073832724 steps=  405 RMS= 0.95973E-03 Markov E=    -391.2074350     t=   189294.8
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      48651 E=     -388.7184745672 steps=  451 RMS= 0.88708E-03 Markov E=    -391.2073833     t=   189296.2
Qu      48652 E=     -391.2074242458 steps=  443 RMS= 0.82185E-03 Markov E=    -391.2073833     t=   189297.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48653  did not converge
Qu      48653 E=   418586.5818563843 steps= 7596 RMS= 0.15719E-02 Markov E=    -391.2074242     t=   189339.7
Qu      48654 E=     -391.2073941969 steps=  389 RMS= 0.90747E-03 Markov E=    -391.2074242     t=   189340.9
Qu      48655 E=     -404.7868832372 steps=  847 RMS= 0.96341E-03 Markov E=    -391.2073942     t=   189344.5
Qu      48656 E=     2105.3230022386 steps=  813 RMS= 0.92131E-03 Markov E=    -404.7868832     t=   189348.0
Qu      48657 E=     -404.6920667354 steps=  381 RMS= 0.59857E-03 Markov E=    -404.7868832     t=   189349.1
Qu      48658 E=     -404.6920668080 steps=  366 RMS= 0.96922E-03 Markov E=    -404.6920667     t=   189350.1
Qu      48659 E=     -385.7760416862 steps=  782 RMS= 0.97550E-03 Markov E=    -404.6920668     t=   189353.4
Qu      48660 E=     -404.6920582578 steps=  307 RMS= 0.89679E-03 Markov E=    -404.6920668     t=   189354.2
Qu      48661 E=     -396.8495543224 steps=  490 RMS= 0.94656E-03 Markov E=    -404.6920583     t=   189355.8
Qu      48662 E=     -395.2685345062 steps=  620 RMS= 0.89402E-03 Markov E=    -404.6920583     t=   189358.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48663  did not converge
Qu      48663 E=     -400.8817130867 steps=  998 RMS= 0.37428     Markov E=    -404.6920583     t=   189362.6
Qu      48664 E=     -396.0384916990 steps=  463 RMS= 0.97740E-03 Markov E=    -404.6920583     t=   189364.1
Qu      48665 E=     -396.0385127193 steps=  713 RMS= 0.67245E-03 Markov E=    -404.6920583     t=   189367.0
Qu      48666 E=     2093.5409989246 steps=  879 RMS= 0.55993E-03 Markov E=    -404.6920583     t=   189370.9
Qu      48667 E=     -404.6920231366 steps=  353 RMS= 0.88230E-03 Markov E=    -404.6920583     t=   189371.9
Qu      48668 E=     -388.3053422649 steps=  883 RMS= 0.94638E-03 Markov E=    -404.6920231     t=   189375.5
Qu      48669 E=     -402.1482565925 steps=  603 RMS= 0.82226E-03 Markov E=    -404.6920231     t=   189377.8
Qu      48670 E=     -400.0941814743 steps=  489 RMS= 0.96518E-03 Markov E=    -404.6920231     t=   189379.5
Qu      48671 E=     -404.6920680637 steps=  635 RMS= 0.64474E-03 Markov E=    -404.6920231     t=   189381.9
Qu      48672 E=     -404.6920574195 steps=  395 RMS= 0.96878E-03 Markov E=    -404.6920681     t=   189383.1
Qu      48673 E=     -404.6920505956 steps=  435 RMS= 0.83470E-03 Markov E=    -404.6920574     t=   189384.5
Qu      48674 E=     -395.2683767424 steps=  708 RMS= 0.94130E-03 Markov E=    -404.6920506     t=   189387.3
Qu      48675 E=     -396.3881396512 steps=  662 RMS= 0.93755E-03 Markov E=    -404.6920506     t=   189389.8
Qu      48676 E=     -396.0384900144 steps=  548 RMS= 0.99819E-03 Markov E=    -404.6920506     t=   189391.8
Qu      48677 E=     1192.6791053142 steps=  949 RMS= 0.97631E-03 Markov E=    -404.6920506     t=   189395.8
Qu      48678 E=     -396.0384218187 steps=  777 RMS= 0.91710E-03 Markov E=    -404.6920506     t=   189399.0
Qu      48679 E=     -388.2170578373 steps=  901 RMS= 0.82800E-03 Markov E=    -404.6920506     t=   189402.9
WARNING - Quench   48680  did not converge
Qu      48680 E=   919929.3761180852 steps=10000 RMS=  1.2232     Markov E=    -404.6920506     t=   189456.3
Qu      48681 E=     -390.3999516657 steps=  594 RMS= 0.95335E-03 Markov E=    -404.6920506     t=   189458.5
Qu      48682 E=     -391.3520649769 steps=  645 RMS= 0.93653E-03 Markov E=    -404.6920506     t=   189460.9
Qu      48683 E=     -396.3880406473 steps=  834 RMS= 0.97553E-03 Markov E=    -404.6920506     t=   189464.4
Qu      48684 E=     -404.6920224646 steps=  357 RMS= 0.97259E-03 Markov E=    -404.6920506     t=   189465.4
Qu      48685 E=     -397.8927425077 steps=  504 RMS= 0.98458E-03 Markov E=    -404.6920225     t=   189467.1
Qu      48686 E=     -396.3880592800 steps=  736 RMS= 0.93223E-03 Markov E=    -404.6920225     t=   189470.1
Qu      48687 E=     -396.0383220048 steps=  436 RMS= 0.97166E-03 Markov E=    -404.6920225     t=   189471.5
Qu      48688 E=     -404.6920617870 steps=  485 RMS= 0.87287E-03 Markov E=    -404.6920225     t=   189473.2
Qu      48689 E=     -396.0383941077 steps=  492 RMS= 0.90684E-03 Markov E=    -404.6920618     t=   189474.8
Qu      48690 E=     -397.8165351091 steps=  751 RMS= 0.85097E-03 Markov E=    -404.6920618     t=   189478.0
Qu      48691 E=     -396.0385248948 steps=  528 RMS= 0.74383E-03 Markov E=    -404.6920618     t=   189479.9
Qu      48692 E=     -391.5135924874 steps=  699 RMS= 0.99792E-03 Markov E=    -404.6920618     t=   189482.7
Qu      48693 E=     -396.3881061374 steps=  673 RMS= 0.86969E-03 Markov E=    -404.6920618     t=   189485.4
Qu      48694 E=     -396.3882226340 steps=  867 RMS= 0.99122E-03 Markov E=    -404.6920618     t=   189489.1
Qu      48695 E=     -385.9125544911 steps= 1414 RMS= 0.90518E-03 Markov E=    -404.6920618     t=   189495.8
Qu      48696 E=     -404.6920452573 steps=  524 RMS= 0.88773E-03 Markov E=    -404.6920618     t=   189497.7
Qu      48697 E=     -391.9964148243 steps= 1331 RMS= 0.71171E-03 Markov E=    -404.6920453     t=   189504.0
Qu      48698 E=     -397.1557719530 steps=  484 RMS= 0.79842E-03 Markov E=    -404.6920453     t=   189505.6
Qu      48699 E=     -396.3876011440 steps=  720 RMS= 0.86799E-03 Markov E=    -404.6920453     t=   189508.5
Qu      48700 E=     -391.6515751521 steps=  724 RMS= 0.78890E-03 Markov E=    -404.6920453     t=   189511.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      48701 E=     -391.3521006761 steps=  647 RMS= 0.84859E-03 Markov E=    -404.6920453     t=   189514.0
Qu      48702 E=     -404.6920461050 steps=  452 RMS= 0.99447E-03 Markov E=    -404.6920453     t=   189515.4
Qu      48703 E=     -404.5014678861 steps=  618 RMS= 0.92948E-03 Markov E=    -404.6920461     t=   189517.8
Qu      48704 E=     -389.6501097213 steps=  565 RMS= 0.87317E-03 Markov E=    -404.5014679     t=   189519.8
Qu      48705 E=     -403.0656305878 steps=  476 RMS= 0.77444E-03 Markov E=    -404.5014679     t=   189521.4
Qu      48706 E=     -402.9907665363 steps=  498 RMS= 0.99881E-03 Markov E=    -403.0656306     t=   189523.1
Qu      48707 E=     -389.2572982203 steps=  763 RMS= 0.82976E-03 Markov E=    -402.9907665     t=   189526.3
Qu      48708 E=     -402.9907389819 steps=  336 RMS= 0.86940E-03 Markov E=    -402.9907665     t=   189527.3
Qu      48709 E=     -407.1630904306 steps=  610 RMS= 0.94080E-03 Markov E=    -402.9907390     t=   189529.6
Qu      48710 E=     3268.8222604252 steps=  853 RMS= 0.81552E-03 Markov E=    -407.1630904     t=   189533.2
Qu      48711 E=     -407.7094675252 steps=  763 RMS= 0.72536E-03 Markov E=    -407.1630904     t=   189536.4
Qu      48712 E=     -395.2684948605 steps=  445 RMS= 0.79096E-03 Markov E=    -407.7094675     t=   189537.8
WARNING - Quench   48713  did not converge
Qu      48713 E=   968126.3878617672 steps=10000 RMS=  6.9689     Markov E=    -407.7094675     t=   189592.4
Qu      48714 E=     -407.1628690389 steps=  397 RMS= 0.88137E-03 Markov E=    -407.7094675     t=   189593.6
Qu      48715 E=     -402.9907649002 steps=  433 RMS= 0.78441E-03 Markov E=    -407.1628690     t=   189595.0
Qu      48716 E=     -391.8623249710 steps=  711 RMS= 0.99743E-03 Markov E=    -407.1628690     t=   189597.8
Qu      48717 E=     -402.9907530475 steps=  675 RMS= 0.97343E-03 Markov E=    -407.1628690     t=   189600.5
Qu      48718 E=     2105.9708813639 steps=  756 RMS= 0.96502E-03 Markov E=    -407.1628690     t=   189603.5
Qu      48719 E=     -402.9907537152 steps=  445 RMS= 0.81313E-03 Markov E=    -407.1628690     t=   189605.0
Qu      48720 E=     -407.1628757319 steps=  384 RMS= 0.96751E-03 Markov E=    -407.1628690     t=   189606.1
Qu      48721 E=     -402.9907747286 steps=  609 RMS= 0.58870E-03 Markov E=    -407.1628757     t=   189608.5
Qu      48722 E=     -393.4892126379 steps=  413 RMS= 0.94544E-03 Markov E=    -407.1628757     t=   189609.8
Qu      48723 E=     -402.7169088463 steps=  838 RMS= 0.74592E-03 Markov E=    -407.1628757     t=   189613.3
Qu      48724 E=     -402.9907738806 steps=  468 RMS= 0.92970E-03 Markov E=    -407.1628757     t=   189614.8
Qu      48725 E=     -405.5382502284 steps=  467 RMS= 0.96379E-03 Markov E=    -407.1628757     t=   189616.4
Qu      48726 E=     -395.1141748588 steps=  382 RMS= 0.93499E-03 Markov E=    -407.1628757     t=   189617.5
Qu      48727 E=     -402.7537737832 steps=  470 RMS= 0.99254E-03 Markov E=    -407.1628757     t=   189619.1
Qu      48728 E=     -402.8167269694 steps=  466 RMS= 0.79057E-03 Markov E=    -407.1628757     t=   189620.6
Qu      48729 E=     -407.1628897377 steps=  460 RMS= 0.65796E-03 Markov E=    -407.1628757     t=   189622.1
Qu      48730 E=     -393.3553572791 steps=  602 RMS= 0.82389E-03 Markov E=    -407.1628897     t=   189624.4
Qu      48731 E=     -402.9907920824 steps=  852 RMS= 0.97627E-03 Markov E=    -407.1628897     t=   189627.9
Qu      48732 E=     -388.4884523962 steps=  639 RMS= 0.93859E-03 Markov E=    -407.1628897     t=   189630.3
Qu      48733 E=     -402.9907373667 steps=  527 RMS= 0.93448E-03 Markov E=    -407.1628897     t=   189632.2
Qu      48734 E=     -402.9907628254 steps=  537 RMS= 0.82971E-03 Markov E=    -407.1628897     t=   189634.0
Qu      48735 E=     -402.9907566416 steps=  482 RMS= 0.92440E-03 Markov E=    -407.1628897     t=   189635.6
Qu      48736 E=     -402.9908705601 steps=  755 RMS= 0.59533E-03 Markov E=    -407.1628897     t=   189638.7
Qu      48737 E=     -402.9906134706 steps=  523 RMS= 0.98199E-03 Markov E=    -407.1628897     t=   189640.5
Qu      48738 E=     -402.9907571559 steps=  518 RMS= 0.90560E-03 Markov E=    -407.1628897     t=   189642.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48739  did not converge
Qu      48739 E=     -392.3886172569 steps=  993 RMS= 0.26081E-01 Markov E=    -407.1628897     t=   189646.9
Qu      48740 E=     2093.6987907229 steps=  633 RMS= 0.83207E-03 Markov E=    -407.1628897     t=   189649.3
Qu      48741 E=     -391.8847064041 steps=  839 RMS= 0.80432E-03 Markov E=    -407.1628897     t=   189652.9
Qu      48742 E=     -391.6119941625 steps=  897 RMS= 0.61857E-03 Markov E=    -407.1628897     t=   189656.6
Qu      48743 E=     -402.9905447687 steps=  694 RMS= 0.85877E-03 Markov E=    -407.1628897     t=   189659.4
Qu      48744 E=     -407.1628619744 steps=  379 RMS= 0.96024E-03 Markov E=    -407.1628897     t=   189660.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48745  did not converge
Qu      48745 E=   557868.8055722071 steps= 5074 RMS= 0.65917E-02 Markov E=    -407.1628620     t=   189688.4
Qu      48746 E=     -407.1628778529 steps=  445 RMS= 0.99789E-03 Markov E=    -407.1628620     t=   189689.8
Qu      48747 E=     -402.9907807564 steps=  434 RMS= 0.98746E-03 Markov E=    -407.1628779     t=   189691.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48748  did not converge
Qu      48748 E=   407364.2344158333 steps= 7104 RMS= 0.32227E-02 Markov E=    -407.1628779     t=   189729.9
Qu      48749 E=     -407.1628722348 steps=  359 RMS= 0.98060E-03 Markov E=    -407.1628779     t=   189730.9
Qu      48750 E=     -402.9907742029 steps=  579 RMS= 0.84363E-03 Markov E=    -407.1628722     t=   189733.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      48751 E=     -402.9907218467 steps=  432 RMS= 0.83600E-03 Markov E=    -407.1628722     t=   189734.4
Qu      48752 E=     -402.9907572860 steps=  411 RMS= 0.79506E-03 Markov E=    -407.1628722     t=   189735.7
Qu      48753 E=     -393.3913463875 steps=  748 RMS= 0.73314E-03 Markov E=    -407.1628722     t=   189738.8
Qu      48754 E=     -407.1628763924 steps=  353 RMS= 0.80556E-03 Markov E=    -407.1628722     t=   189739.8
Qu      48755 E=     -382.1964818368 steps=  533 RMS= 0.97273E-03 Markov E=    -407.1628764     t=   189741.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48756  did not converge
Qu      48756 E=   407363.2803293243 steps= 5457 RMS= 0.47161E-02 Markov E=    -407.1628764     t=   189771.5
Qu      48757 E=     -395.7282879469 steps=  705 RMS= 0.98093E-03 Markov E=    -407.1628764     t=   189774.3
Qu      48758 E=     -407.1628544564 steps=  299 RMS= 0.82207E-03 Markov E=    -407.1628764     t=   189775.1
Qu      48759 E=     -402.9907783649 steps=  518 RMS= 0.85429E-03 Markov E=    -407.1628545     t=   189776.9
Qu      48760 E=     -406.8398177537 steps=  542 RMS= 0.84288E-03 Markov E=    -407.1628545     t=   189778.8
Qu      48761 E=     -403.4009727976 steps=  875 RMS= 0.79436E-03 Markov E=    -406.8398178     t=   189782.5
Qu      48762 E=     -406.8398197100 steps=  629 RMS= 0.67805E-03 Markov E=    -403.4009728     t=   189785.0
Qu      48763 E=     -401.1200981153 steps=  396 RMS= 0.81717E-03 Markov E=    -406.8398197     t=   189786.2
WARNING - Quench   48764  did not converge
Qu      48764 E=  1027848.2395739910 steps=10000 RMS= 0.23755     Markov E=    -406.8398197     t=   189841.5
Qu      48765 E=     -403.4010509351 steps=  444 RMS= 0.87340E-03 Markov E=    -406.8398197     t=   189842.9
Qu      48766 E=     -375.0902487043 steps=  985 RMS= 0.92387E-03 Markov E=    -406.8398197     t=   189847.2
Qu      48767 E=     -406.8398071764 steps=  438 RMS= 0.99097E-03 Markov E=    -406.8398197     t=   189848.6
Qu      48768 E=     -397.8829411283 steps=  491 RMS= 0.84919E-03 Markov E=    -406.8398072     t=   189850.3
Qu      48769 E=     -403.4010459564 steps=  447 RMS= 0.81649E-03 Markov E=    -406.8398072     t=   189851.7
Qu      48770 E=     -406.8398340475 steps=  486 RMS= 0.98506E-03 Markov E=    -406.8398072     t=   189853.4
Qu      48771 E=     -403.4010184027 steps=  635 RMS= 0.97382E-03 Markov E=    -406.8398340     t=   189855.8
Qu      48772 E=     -393.1385460535 steps=  629 RMS= 0.87440E-03 Markov E=    -403.4010184     t=   189858.1
Qu      48773 E=     -403.4020782816 steps=  519 RMS= 0.71005E-03 Markov E=    -403.4010184     t=   189859.9
Qu      48774 E=     -388.9462864065 steps= 1066 RMS= 0.61047E-03 Markov E=    -403.4020783     t=   189864.7
Qu      48775 E=     -406.8398133403 steps=  402 RMS= 0.82439E-03 Markov E=    -403.4020783     t=   189865.9
Qu      48776 E=     -406.8400014097 steps=  761 RMS= 0.96078E-03 Markov E=    -406.8398133     t=   189869.0
Qu      48777 E=     -391.3896292622 steps=  483 RMS= 0.94033E-03 Markov E=    -406.8400014     t=   189870.6
Qu      48778 E=     -390.0589642929 steps=  469 RMS= 0.94211E-03 Markov E=    -406.8400014     t=   189872.1
Qu      48779 E=     -398.0879600459 steps=  471 RMS= 0.98766E-03 Markov E=    -406.8400014     t=   189873.6
Qu      48780 E=     -393.1065291370 steps=  459 RMS= 0.89155E-03 Markov E=    -406.8400014     t=   189875.1
Qu      48781 E=     -389.1248700740 steps=  942 RMS= 0.64393E-03 Markov E=    -406.8400014     t=   189879.2
Qu      48782 E=     -403.4010474098 steps=  397 RMS= 0.88947E-03 Markov E=    -406.8400014     t=   189880.4
Qu      48783 E=     -396.3646070990 steps=  468 RMS= 0.97552E-03 Markov E=    -406.8400014     t=   189881.9
Qu      48784 E=     -406.8397991506 steps=  440 RMS= 0.95860E-03 Markov E=    -406.8400014     t=   189883.3
Qu      48785 E=     2980.2111438498 steps=  607 RMS= 0.94393E-03 Markov E=    -406.8397992     t=   189885.6
Qu      48786 E=     -403.4013137605 steps=  660 RMS= 0.77798E-03 Markov E=    -406.8397992     t=   189888.1
Qu      48787 E=     -403.4010182644 steps=  492 RMS= 0.97009E-03 Markov E=    -406.8397992     t=   189889.8
Qu      48788 E=     -402.9907899942 steps= 1203 RMS= 0.88835E-03 Markov E=    -406.8397992     t=   189895.3
Qu      48789 E=     -403.4044887851 steps=  708 RMS= 0.87215E-03 Markov E=    -406.8397992     t=   189898.0
Qu      48790 E=     -403.4010526591 steps=  506 RMS= 0.94232E-03 Markov E=    -406.8397992     t=   189899.8
Qu      48791 E=     -375.6321006172 steps=  561 RMS= 0.99299E-03 Markov E=    -406.8397992     t=   189901.8
Qu      48792 E=     -406.8397856535 steps=  375 RMS= 0.98469E-03 Markov E=    -406.8397992     t=   189902.9
Qu      48793 E=     -403.4008648379 steps=  650 RMS= 0.99803E-03 Markov E=    -406.8397857     t=   189905.4
Qu      48794 E=     -403.4010501236 steps=  475 RMS= 0.94524E-03 Markov E=    -406.8397857     t=   189906.9
Qu      48795 E=     -395.2568303385 steps=  700 RMS= 0.78697E-03 Markov E=    -406.8397857     t=   189909.7
Qu      48796 E=     -395.2677512999 steps=  665 RMS= 0.87155E-03 Markov E=    -406.8397857     t=   189912.3
Qu      48797 E=     -403.4011327578 steps=  831 RMS= 0.76700E-03 Markov E=    -406.8397857     t=   189915.7
Qu      48798 E=     -403.4010286389 steps=  427 RMS= 0.87663E-03 Markov E=    -406.8397857     t=   189917.1
Qu      48799 E=     -402.9865170986 steps=  900 RMS= 0.55060E-03 Markov E=    -406.8397857     t=   189921.0
Qu      48800 E=     -392.6821693541 steps=  579 RMS= 0.99630E-03 Markov E=    -402.9865171     t=   189923.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      48801 E=     -398.8754942657 steps=  560 RMS= 0.90734E-03 Markov E=    -402.9865171     t=   189925.3
Qu      48802 E=     -397.6850269655 steps=  654 RMS= 0.82373E-03 Markov E=    -402.9865171     t=   189927.8
Qu      48803 E=     -392.3832299511 steps=  522 RMS= 0.93486E-03 Markov E=    -402.9865171     t=   189929.6
Qu      48804 E=     -402.9907827098 steps=  441 RMS= 0.77999E-03 Markov E=    -402.9865171     t=   189931.0
Qu      48805 E=     -402.9907722409 steps=  462 RMS= 0.80286E-03 Markov E=    -402.9907827     t=   189932.6
Qu      48806 E=     -407.1628900869 steps=  353 RMS= 0.80386E-03 Markov E=    -402.9907722     t=   189933.6
Qu      48807 E=     -386.6394739639 steps=  543 RMS= 0.99562E-03 Markov E=    -407.1628901     t=   189935.6
Qu      48808 E=     -396.5318403396 steps=  605 RMS= 0.86242E-03 Markov E=    -407.1628901     t=   189937.9
Qu      48809 E=     -407.1628842913 steps=  310 RMS= 0.91449E-03 Markov E=    -407.1628901     t=   189938.7
Qu      48810 E=     -407.1628890338 steps=  444 RMS= 0.81373E-03 Markov E=    -407.1628843     t=   189940.1
Qu      48811 E=     -407.1628793895 steps=  362 RMS= 0.87291E-03 Markov E=    -407.1628890     t=   189941.2
Qu      48812 E=     -383.9952646009 steps=  667 RMS= 0.92177E-03 Markov E=    -407.1628794     t=   189943.7
Qu      48813 E=     -400.3741066338 steps=  348 RMS= 0.59987E-03 Markov E=    -407.1628794     t=   189944.7
Qu      48814 E=     -402.9907462526 steps=  418 RMS= 0.99805E-03 Markov E=    -407.1628794     t=   189946.0
Qu      48815 E=     -402.9907651331 steps=  396 RMS= 0.80240E-03 Markov E=    -407.1628794     t=   189947.2
Qu      48816 E=     -389.3086076222 steps=  479 RMS= 0.83032E-03 Markov E=    -407.1628794     t=   189948.8
Qu      48817 E=     -406.8398295118 steps=  485 RMS= 0.97741E-03 Markov E=    -407.1628794     t=   189950.5
Qu      48818 E=     -403.4010382652 steps=  497 RMS= 0.74117E-03 Markov E=    -406.8398295     t=   189952.2
Qu      48819 E=     -406.8398264194 steps=  509 RMS= 0.97952E-03 Markov E=    -406.8398295     t=   189953.9
Qu      48820 E=     -394.0776089647 steps=  604 RMS= 0.98303E-03 Markov E=    -406.8398264     t=   189956.2
Qu      48821 E=     -406.8397904722 steps=  365 RMS= 0.96481E-03 Markov E=    -406.8398264     t=   189957.3
Qu      48822 E=     -393.0270683294 steps=  483 RMS= 0.92480E-03 Markov E=    -406.8397905     t=   189958.8
Qu      48823 E=     -405.2597605359 steps=  416 RMS= 0.86838E-03 Markov E=    -406.8397905     t=   189960.1
Qu      48824 E=     -405.2597560810 steps=  394 RMS= 0.93665E-03 Markov E=    -405.2597605     t=   189961.3
Qu      48825 E=     -401.5456358616 steps=  437 RMS= 0.96814E-03 Markov E=    -405.2597561     t=   189962.7
Qu      48826 E=     -394.2624382077 steps=  569 RMS= 0.77395E-03 Markov E=    -405.2597561     t=   189964.7
Qu      48827 E=     -405.2597584140 steps=  516 RMS= 0.90382E-03 Markov E=    -405.2597561     t=   189966.5
Qu      48828 E=     -405.2597137087 steps=  338 RMS= 0.87590E-03 Markov E=    -405.2597584     t=   189967.5
Qu      48829 E=     -405.2597554337 steps=  311 RMS= 0.97902E-03 Markov E=    -405.2597137     t=   189968.3
Qu      48830 E=     -397.3722586064 steps=  651 RMS= 0.96354E-03 Markov E=    -405.2597554     t=   189970.8
Qu      48831 E=     -406.8398320357 steps=  528 RMS= 0.98273E-03 Markov E=    -405.2597554     t=   189972.6
Qu      48832 E=     -394.2300968132 steps=  782 RMS= 0.89016E-03 Markov E=    -406.8398320     t=   189975.9
Qu      48833 E=     -403.4010475170 steps=  520 RMS= 0.90120E-03 Markov E=    -406.8398320     t=   189977.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48834  did not converge
Qu      48834 E=   418581.6567434005 steps= 6702 RMS= 0.55941E-02 Markov E=    -406.8398320     t=   190014.3
Qu      48835 E=     -387.7295600248 steps=  891 RMS= 0.86526E-03 Markov E=    -406.8398320     t=   190018.1
Qu      48836 E=     -406.8397183248 steps=  335 RMS= 0.95608E-03 Markov E=    -406.8398320     t=   190019.0
Qu      48837 E=     -396.3816245499 steps=  555 RMS= 0.98417E-03 Markov E=    -406.8397183     t=   190021.0
Qu      48838 E=     -406.8398169519 steps=  426 RMS= 0.93651E-03 Markov E=    -406.8397183     t=   190022.3
Qu      48839 E=     -398.0645125734 steps=  511 RMS= 0.90660E-03 Markov E=    -406.8398170     t=   190024.1
Qu      48840 E=     -406.8397800221 steps=  468 RMS= 0.94535E-03 Markov E=    -406.8398170     t=   190025.7
Qu      48841 E=     -397.7504382490 steps=  501 RMS= 0.88235E-03 Markov E=    -406.8397800     t=   190027.4
Qu      48842 E=     -406.8399081434 steps=  704 RMS= 0.79454E-03 Markov E=    -406.8397800     t=   190030.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48843  did not converge
Qu      48843 E=   418581.6567885766 steps= 6974 RMS= 0.30261E-02 Markov E=    -406.8399081     t=   190068.3
Qu      48844 E=     -403.4010363036 steps=  446 RMS= 0.91349E-03 Markov E=    -406.8399081     t=   190069.7
Qu      48845 E=     -403.4010406270 steps=  433 RMS= 0.94723E-03 Markov E=    -406.8399081     t=   190071.1
Qu      48846 E=   146678.1970150850 steps= 5392 RMS= 0.65527E-03 Markov E=    -406.8399081     t=   190099.7
Qu      48847 E=     -406.2302121151 steps=  439 RMS= 0.87528E-03 Markov E=    -406.8399081     t=   190101.1
Qu      48848 E=     -407.1001331925 steps=  459 RMS= 0.86513E-03 Markov E=    -406.2302121     t=   190102.6
Qu      48849 E=     -407.1001192175 steps=  343 RMS= 0.87851E-03 Markov E=    -407.1001332     t=   190103.6
Qu      48850 E=     -407.1001101290 steps=  288 RMS= 0.87458E-03 Markov E=    -407.1001192     t=   190104.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      48851 E=     -402.9907811892 steps=  507 RMS= 0.72827E-03 Markov E=    -407.1001101     t=   190106.1
Qu      48852 E=     -387.7419897118 steps=  540 RMS= 0.99102E-03 Markov E=    -407.1001101     t=   190108.1
Qu      48853 E=     -383.1286325243 steps=  967 RMS= 0.64122E-03 Markov E=    -407.1001101     t=   190112.2
Qu      48854 E=     -407.1001271581 steps=  373 RMS= 0.99722E-03 Markov E=    -407.1001101     t=   190113.3
Qu      48855 E=     -407.7094203741 steps=  325 RMS= 0.90042E-03 Markov E=    -407.1001272     t=   190114.2
Qu      48856 E=     -395.2685442039 steps=  695 RMS= 0.79058E-03 Markov E=    -407.7094204     t=   190117.0
Qu      48857 E=     -396.9584019941 steps=  520 RMS= 0.85496E-03 Markov E=    -407.7094204     t=   190118.8
Qu      48858 E=     -407.7094581328 steps=  361 RMS= 0.97400E-03 Markov E=    -407.7094204     t=   190119.9
Qu      48859 E=     -407.7094431880 steps=  357 RMS= 0.98925E-03 Markov E=    -407.7094581     t=   190120.9
Qu      48860 E=     -384.5245402105 steps=  821 RMS= 0.59637E-03 Markov E=    -407.7094432     t=   190124.3
Qu      48861 E=     -407.7367524098 steps=  731 RMS= 0.50477E-03 Markov E=    -407.7094432     t=   190127.3
Qu      48862 E=     -402.7537703692 steps=  512 RMS= 0.98662E-03 Markov E=    -407.7367524     t=   190129.1
Qu      48863 E=     -384.6335913821 steps=  767 RMS= 0.92082E-03 Markov E=    -407.7367524     t=   190132.3
Qu      48864 E=     -391.0694933693 steps=  538 RMS= 0.94484E-03 Markov E=    -407.7367524     t=   190134.2
Qu      48865 E=     -407.7094509567 steps=  351 RMS= 0.94580E-03 Markov E=    -407.7367524     t=   190135.2
Qu      48866 E=     -402.7537723541 steps=  416 RMS= 0.86557E-03 Markov E=    -407.7094510     t=   190136.4
Qu      48867 E=     -403.9026961564 steps=  370 RMS= 0.93186E-03 Markov E=    -407.7094510     t=   190137.5
Qu      48868 E=     -399.2123345010 steps=  410 RMS= 0.79426E-03 Markov E=    -403.9026962     t=   190138.8
Qu      48869 E=     -391.5879504296 steps=  733 RMS= 0.97499E-03 Markov E=    -403.9026962     t=   190141.7
Qu      48870 E=     -399.2123259217 steps=  457 RMS= 0.86295E-03 Markov E=    -403.9026962     t=   190143.2
Qu      48871 E=     -399.2123358106 steps=  443 RMS= 0.98559E-03 Markov E=    -403.9026962     t=   190144.6
Qu      48872 E=     -391.8914581295 steps=  824 RMS= 0.97012E-03 Markov E=    -403.9026962     t=   190148.0
Qu      48873 E=     -391.5916323281 steps=  706 RMS= 0.48524E-03 Markov E=    -403.9026962     t=   190150.7
Qu      48874 E=     -395.8457953659 steps=  609 RMS= 0.93432E-03 Markov E=    -403.9026962     t=   190153.0
Qu      48875 E=     -403.9027115278 steps=  322 RMS= 0.82405E-03 Markov E=    -403.9026962     t=   190153.9
Qu      48876 E=     -386.8161643743 steps=  625 RMS= 0.99440E-03 Markov E=    -403.9027115     t=   190156.3
Qu      48877 E=     -390.1293535845 steps=  669 RMS= 0.67259E-03 Markov E=    -403.9027115     t=   190158.9
Qu      48878 E=     -403.9026947400 steps=  329 RMS= 0.96802E-03 Markov E=    -403.9027115     t=   190159.8
Qu      48879 E=     -376.0775016000 steps=  716 RMS= 0.96754E-03 Markov E=    -403.9026947     t=   190162.7
Qu      48880 E=     -388.3804371101 steps=  523 RMS= 0.64081E-03 Markov E=    -403.9026947     t=   190164.5
Qu      48881 E=     -383.3327647100 steps=  618 RMS= 0.86413E-03 Markov E=    -403.9026947     t=   190166.9
Qu      48882 E=     -399.2123568221 steps=  481 RMS= 0.97620E-03 Markov E=    -403.9026947     t=   190168.6
Qu      48883 E=     -388.4515490994 steps=  492 RMS= 0.81908E-03 Markov E=    -403.9026947     t=   190170.3
Qu      48884 E=     -403.9027157159 steps=  331 RMS= 0.78030E-03 Markov E=    -403.9026947     t=   190171.2
Qu      48885 E=     -363.7254255068 steps=  712 RMS= 0.83478E-03 Markov E=    -403.9027157     t=   190174.0
Qu      48886 E=     -373.1335506093 steps=  911 RMS= 0.93359E-03 Markov E=    -403.9027157     t=   190177.9
Qu      48887 E=     -403.9027156673 steps=  356 RMS= 0.85433E-03 Markov E=    -403.9027157     t=   190178.9
Qu      48888 E=     -399.2123467167 steps=  506 RMS= 0.76624E-03 Markov E=    -403.9027157     t=   190180.6
Qu      48889 E=     -403.9027132964 steps=  446 RMS= 0.96083E-03 Markov E=    -403.9027157     t=   190182.0
Qu      48890 E=     -403.9027187037 steps=  350 RMS= 0.95037E-03 Markov E=    -403.9027133     t=   190183.0
Qu      48891 E=     -393.0788478752 steps=  589 RMS= 0.95360E-03 Markov E=    -403.9027187     t=   190185.1
Qu      48892 E=     -391.8818505598 steps=  709 RMS= 0.51498E-03 Markov E=    -403.9027187     t=   190187.9
Qu      48893 E=     -395.8457993816 steps=  515 RMS= 0.96520E-03 Markov E=    -403.9027187     t=   190189.7
Qu      48894 E=     -399.4468159598 steps=  467 RMS= 0.93185E-03 Markov E=    -403.9027187     t=   190191.2
Qu      48895 E=     -395.2685449987 steps=  740 RMS= 0.51876E-03 Markov E=    -403.9027187     t=   190194.2
Qu      48896 E=     -403.9026991492 steps=  322 RMS= 0.95292E-03 Markov E=    -403.9027187     t=   190195.0
Qu      48897 E=     -403.9027018676 steps=  380 RMS= 0.97134E-03 Markov E=    -403.9026991     t=   190196.2
Qu      48898 E=     -395.0040008554 steps=  777 RMS= 0.98480E-03 Markov E=    -403.9027019     t=   190199.2
Qu      48899 E=     -399.2123363310 steps=  620 RMS= 0.91230E-03 Markov E=    -403.9027019     t=   190201.6
Qu      48900 E=     -395.8458018783 steps=  481 RMS= 0.83341E-03 Markov E=    -403.9027019     t=   190203.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48901  did not converge
Qu      48901 E=   418593.2161031805 steps= 7218 RMS= 0.45326E-02 Markov E=    -403.9027019     t=   190242.2
Qu      48902 E=   418593.2160297261 steps= 4953 RMS= 0.83775E-03 Markov E=    -403.9027019     t=   190268.6
Qu      48903 E=     -401.1621133789 steps=  382 RMS= 0.85349E-03 Markov E=    -403.9027019     t=   190269.7
Qu      48904 E=     -394.3063370823 steps=  406 RMS= 0.93486E-03 Markov E=    -403.9027019     t=   190270.9
Qu      48905 E=     -403.9027126815 steps=  480 RMS= 0.85281E-03 Markov E=    -403.9027019     t=   190272.5
Qu      48906 E=     -389.9438672052 steps=  603 RMS= 0.99139E-03 Markov E=    -403.9027127     t=   190274.8
Qu      48907 E=     -399.4468016124 steps=  471 RMS= 0.93115E-03 Markov E=    -403.9027127     t=   190276.4
Qu      48908 E=     -399.2123208312 steps=  507 RMS= 0.68295E-03 Markov E=    -403.9027127     t=   190278.1
Qu      48909 E=     -381.0021946890 steps=  416 RMS= 0.83231E-03 Markov E=    -403.9027127     t=   190279.4
Qu      48910 E=     -391.5953189146 steps=  755 RMS= 0.97212E-03 Markov E=    -403.9027127     t=   190282.4
Qu      48911 E=     -403.9027189793 steps=  387 RMS= 0.90031E-03 Markov E=    -403.9027127     t=   190283.6
Qu      48912 E=     -399.2122643637 steps=  681 RMS= 0.89223E-03 Markov E=    -403.9027190     t=   190286.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48913  did not converge
Qu      48913 E=   407367.3389365945 steps= 5195 RMS= 0.40473E-02 Markov E=    -403.9027190     t=   190314.3
Qu      48914 E=     -399.3313634098 steps=  502 RMS= 0.91585E-03 Markov E=    -403.9027190     t=   190316.0
Qu      48915 E=     -401.5939686727 steps=  479 RMS= 0.79813E-03 Markov E=    -403.9027190     t=   190317.6
Qu      48916 E=     -399.2123517863 steps=  653 RMS= 0.99157E-03 Markov E=    -403.9027190     t=   190320.2
Qu      48917 E=     -399.2123520609 steps=  483 RMS= 0.85632E-03 Markov E=    -403.9027190     t=   190321.8
Qu      48918 E=     -393.8426921338 steps=  901 RMS= 0.73100E-03 Markov E=    -403.9027190     t=   190325.5
Qu      48919 E=     -395.8454854611 steps=  617 RMS= 0.88224E-03 Markov E=    -403.9027190     t=   190327.9
Qu      48920 E=     -403.2608513682 steps=  395 RMS= 0.70228E-03 Markov E=    -403.9027190     t=   190329.0
Qu      48921 E=     -402.3200564409 steps=  480 RMS= 0.99111E-03 Markov E=    -403.2608514     t=   190330.6
Qu      48922 E=     -394.4398895209 steps=  663 RMS= 0.72537E-03 Markov E=    -402.3200564     t=   190333.2
Qu      48923 E=     -384.0552091742 steps=  694 RMS= 0.96052E-03 Markov E=    -402.3200564     t=   190335.9
Qu      48924 E=     -395.1271547711 steps=  682 RMS= 0.84382E-03 Markov E=    -402.3200564     t=   190338.6
Qu      48925 E=     -394.8291664442 steps=  971 RMS= 0.93279E-03 Markov E=    -402.3200564     t=   190342.8
Qu      48926 E=     -390.6997966384 steps=  692 RMS= 0.72010E-03 Markov E=    -402.3200564     t=   190345.5
Qu      48927 E=     -397.8848496532 steps=  750 RMS= 0.88534E-03 Markov E=    -402.3200564     t=   190348.6
Qu      48928 E=     -393.3418456021 steps=  650 RMS= 0.90226E-03 Markov E=    -402.3200564     t=   190351.1
Qu      48929 E=     -398.9487952072 steps=  507 RMS= 0.95966E-03 Markov E=    -402.3200564     t=   190352.9
Qu      48930 E=     -393.3665950889 steps=  565 RMS= 0.99497E-03 Markov E=    -402.3200564     t=   190354.9
Qu      48931 E=     -375.7702512966 steps=  820 RMS= 0.94396E-03 Markov E=    -402.3200564     t=   190358.3
Qu      48932 E=     -391.7348095079 steps=  456 RMS= 0.83108E-03 Markov E=    -402.3200564     t=   190359.8
Qu      48933 E=     -407.7380690750 steps=  513 RMS= 0.87080E-03 Markov E=    -402.3200564     t=   190361.5
Qu      48934 E=     -407.7094560348 steps=  386 RMS= 0.84462E-03 Markov E=    -407.7380691     t=   190362.7
Qu      48935 E=     -393.8133053351 steps=  700 RMS= 0.75333E-03 Markov E=    -407.7094560     t=   190365.5
Qu      48936 E=     -395.9301814519 steps=  908 RMS= 0.83096E-03 Markov E=    -407.7094560     t=   190369.4
Qu      48937 E=     -402.7541502536 steps=  853 RMS= 0.88238E-03 Markov E=    -407.7094560     t=   190373.0
Qu      48938 E=     -402.7537485753 steps=  412 RMS= 0.94234E-03 Markov E=    -407.7094560     t=   190374.2
Qu      48939 E=     -402.7537521070 steps=  452 RMS= 0.99757E-03 Markov E=    -407.7094560     t=   190375.7
Qu      48940 E=     -399.4452111983 steps=  616 RMS= 0.67541E-03 Markov E=    -407.7094560     t=   190378.1
Qu      48941 E=     -390.4094094068 steps=  660 RMS= 0.99737E-03 Markov E=    -407.7094560     t=   190380.7
Qu      48942 E=     -407.7094723561 steps=  478 RMS= 0.69197E-03 Markov E=    -407.7094560     t=   190382.2
Qu      48943 E=     -387.9571619810 steps=  587 RMS= 0.66230E-03 Markov E=    -407.7094724     t=   190384.4
Qu      48944 E=     -407.7380386359 steps=  641 RMS= 0.74375E-03 Markov E=    -407.7094724     t=   190386.9
Qu      48945 E=     -402.7537517422 steps=  458 RMS= 0.94537E-03 Markov E=    -407.7380386     t=   190388.3
Qu      48946 E=     -399.3746501642 steps=  536 RMS= 0.96132E-03 Markov E=    -407.7380386     t=   190390.2
Qu      48947 E=     -403.0586523814 steps=  535 RMS= 0.90573E-03 Markov E=    -407.7380386     t=   190392.1
Qu      48948 E=     -399.9750168394 steps=  682 RMS= 0.93569E-03 Markov E=    -407.7380386     t=   190394.8
Qu      48949 E=     -407.7380477353 steps=  387 RMS= 0.97144E-03 Markov E=    -407.7380386     t=   190395.9
Qu      48950 E=     -403.4010535234 steps=  556 RMS= 0.96432E-03 Markov E=    -407.7380477     t=   190398.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      48951 E=     -399.1688994669 steps=  677 RMS= 0.90017E-03 Markov E=    -407.7380477     t=   190400.6
Qu      48952 E=     -394.1988335369 steps=  750 RMS= 0.99193E-03 Markov E=    -407.7380477     t=   190403.7
Qu      48953 E=     -402.7537747398 steps=  487 RMS= 0.89760E-03 Markov E=    -407.7380477     t=   190405.3
Qu      48954 E=     -397.5166980158 steps=  543 RMS= 0.80979E-03 Markov E=    -407.7380477     t=   190407.3
Qu      48955 E=     -393.9044222898 steps=  752 RMS= 0.95229E-03 Markov E=    -407.7380477     t=   190410.2
Qu      48956 E=     -393.2603720347 steps=  838 RMS= 0.93817E-03 Markov E=    -407.7380477     t=   190413.8
Qu      48957 E=     -403.0586466244 steps=  404 RMS= 0.92985E-03 Markov E=    -407.7380477     t=   190415.0
Qu      48958 E=     -389.5249091091 steps= 1364 RMS= 0.52864E-03 Markov E=    -407.7380477     t=   190421.4
Qu      48959 E=     -407.7380474100 steps=  410 RMS= 0.91236E-03 Markov E=    -407.7380477     t=   190422.6
Qu      48960 E=     -407.7380554817 steps=  488 RMS= 0.90452E-03 Markov E=    -407.7380474     t=   190424.3
Qu      48961 E=     -403.0644587989 steps=  761 RMS= 0.71361E-03 Markov E=    -407.7380555     t=   190427.3
Qu      48962 E=     -407.7380761848 steps=  464 RMS= 0.87726E-03 Markov E=    -407.7380555     t=   190428.8
Qu      48963 E=     -407.7380724741 steps=  563 RMS= 0.76692E-03 Markov E=    -407.7380762     t=   190430.9
Qu      48964 E=     -383.8895427121 steps= 1178 RMS= 0.86701E-03 Markov E=    -407.7380725     t=   190436.2
Qu      48965 E=     -391.9807451552 steps=  412 RMS= 0.87213E-03 Markov E=    -407.7380725     t=   190437.4
Qu      48966 E=     -397.1025037498 steps=  423 RMS= 0.99662E-03 Markov E=    -407.7380725     t=   190438.7
Qu      48967 E=     -396.3732228044 steps=  513 RMS= 0.88468E-03 Markov E=    -407.7380725     t=   190440.5
Qu      48968 E=     -407.7380638117 steps=  324 RMS= 0.84598E-03 Markov E=    -407.7380725     t=   190441.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48969  did not converge
Qu      48969 E=     -385.2894259705 steps=  983 RMS= 0.13814     Markov E=    -407.7380638     t=   190445.9
Qu      48970 E=     -402.7537723871 steps=  494 RMS= 0.96822E-03 Markov E=    -407.7380638     t=   190447.5
Qu      48971 E=     -394.8852629512 steps=  422 RMS= 0.80505E-03 Markov E=    -407.7380638     t=   190448.9
Qu      48972 E=     -407.7094648760 steps=  506 RMS= 0.95793E-03 Markov E=    -407.7380638     t=   190450.6
Qu      48973 E=     -391.4556003108 steps=  466 RMS= 0.83051E-03 Markov E=    -407.7094649     t=   190452.1
Qu      48974 E=     -395.0913153023 steps=  423 RMS= 0.94569E-03 Markov E=    -407.7094649     t=   190453.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   48975  did not converge
Qu      48975 E=   418159.6801619878 steps= 7727 RMS= 0.17392E-02 Markov E=    -407.7094649     t=   190495.9
Qu      48976 E=     -407.7094560395 steps=  382 RMS= 0.89685E-03 Markov E=    -407.7094649     t=   190497.0
Qu      48977 E=     -402.7537083984 steps=  492 RMS= 0.80932E-03 Markov E=    -407.7094560     t=   190498.7
Qu      48978 E=     -389.9636887863 steps=  906 RMS= 0.94042E-03 Markov E=    -407.7094560     t=   190502.5
Qu      48979 E=     -407.7094497286 steps=  323 RMS= 0.81358E-03 Markov E=    -407.7094560     t=   190503.4
Qu      48980 E=     -402.7537513912 steps=  466 RMS= 0.89468E-03 Markov E=    -407.7094497     t=   190504.9
Qu      48981 E=     -394.3020219005 steps=  477 RMS= 0.77600E-03 Markov E=    -407.7094497     t=   190506.5
Qu      48982 E=     -407.7094572858 steps=  358 RMS= 0.88084E-03 Markov E=    -407.7094497     t=   190507.6
Qu      48983 E=     -407.7094503879 steps=  361 RMS= 0.85047E-03 Markov E=    -407.7094573     t=   190508.6
Qu      48984 E=     -395.6301092664 steps=  447 RMS= 0.86826E-03 Markov E=    -407.7094504     t=   190510.0
Qu      48985 E=     -402.7537284759 steps=  598 RMS= 0.96223E-03 Markov E=    -407.7094504     t=   190512.2
Qu      48986 E=     -407.7094553205 steps=  362 RMS= 0.97847E-03 Markov E=    -407.7094504     t=   190513.3
Qu      48987 E=     -407.7094302807 steps=  315 RMS= 0.99952E-03 Markov E=    -407.7094553     t=   190514.1
Qu      48988 E=     -407.7094614849 steps=  559 RMS= 0.89671E-03 Markov E=    -407.7094303     t=   190516.2
Qu      48989 E=     -388.2255220732 steps=  580 RMS= 0.87605E-03 Markov E=    -407.7094615     t=   190518.3
Qu      48990 E=     -393.4206081984 steps=  586 RMS= 0.72619E-03 Markov E=    -407.7094615     t=   190520.5
Qu      48991 E=     -407.7094378503 steps=  585 RMS= 0.98429E-03 Markov E=    -407.7094615     t=   190522.7
Qu      48992 E=     -395.6645907149 steps=  397 RMS= 0.91822E-03 Markov E=    -407.7094379     t=   190523.9
Qu      48993 E=     -407.7380771929 steps=  422 RMS= 0.78601E-03 Markov E=    -407.7094379     t=   190525.3
Qu      48994 E=     -394.8903376315 steps=  718 RMS= 0.56907E-03 Markov E=    -407.7380772     t=   190528.1
Qu      48995 E=     -407.7380762223 steps=  608 RMS= 0.88112E-03 Markov E=    -407.7380772     t=   190530.4
Qu      48996 E=     -407.7380448788 steps=  314 RMS= 0.97063E-03 Markov E=    -407.7380762     t=   190531.3
Qu      48997 E=     -407.7380304582 steps=  418 RMS= 0.98944E-03 Markov E=    -407.7380449     t=   190532.6
Qu      48998 E=     -407.7431123618 steps=  659 RMS= 0.97138E-03 Markov E=    -407.7380305     t=   190535.1
Qu      48999 E=     -398.0369025815 steps=  451 RMS= 0.94725E-03 Markov E=    -407.7431124     t=   190536.5
Qu      49000 E=     -396.6137352679 steps=  530 RMS= 0.96189E-03 Markov E=    -407.7431124     t=   190538.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      49001 E=     -392.5740637155 steps=  828 RMS= 0.67022E-03 Markov E=    -407.7431124     t=   190542.0
Qu      49002 E=     -403.0586668056 steps=  743 RMS= 0.95847E-03 Markov E=    -407.7431124     t=   190545.0
Qu      49003 E=     -405.2597542346 steps=  653 RMS= 0.86615E-03 Markov E=    -407.7431124     t=   190547.5
Qu      49004 E=     -388.7151926219 steps=  677 RMS= 0.91909E-03 Markov E=    -407.7431124     t=   190550.2
Qu      49005 E=     -403.0586563184 steps=  467 RMS= 0.97612E-03 Markov E=    -407.7431124     t=   190551.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49006  did not converge
Qu      49006 E=   407358.4208432329 steps= 7958 RMS= 0.24672E-02 Markov E=    -407.7431124     t=   190595.1
Qu      49007 E=     -403.0586312065 steps=  431 RMS= 0.93077E-03 Markov E=    -407.7431124     t=   190596.5
Qu      49008 E=     -385.2642911932 steps=  702 RMS= 0.95095E-03 Markov E=    -407.7431124     t=   190599.2
Qu      49009 E=     -395.3875672974 steps=  585 RMS= 0.91049E-03 Markov E=    -407.7431124     t=   190601.4
Qu      49010 E=     -407.7380638583 steps=  346 RMS= 0.89992E-03 Markov E=    -407.7431124     t=   190602.4
Qu      49011 E=     2930.5858892675 steps=  782 RMS= 0.96486E-03 Markov E=    -407.7380639     t=   190605.6
Qu      49012 E=     -407.7380384777 steps=  277 RMS= 0.93093E-03 Markov E=    -407.7380639     t=   190606.3
Qu      49013 E=     -398.5977609073 steps=  697 RMS= 0.99714E-03 Markov E=    -407.7380385     t=   190609.1
Qu      49014 E=     -403.0585783819 steps=  617 RMS= 0.94078E-03 Markov E=    -407.7380385     t=   190611.5
Qu      49015 E=     -406.4472075412 steps=  801 RMS= 0.81616E-03 Markov E=    -407.7380385     t=   190614.7
Qu      49016 E=     -392.6681475125 steps=  635 RMS= 0.75197E-03 Markov E=    -406.4472075     t=   190617.1
Qu      49017 E=     -398.5977585180 steps=  496 RMS= 0.89780E-03 Markov E=    -406.4472075     t=   190618.8
Qu      49018 E=     -407.7380652208 steps=  393 RMS= 0.86268E-03 Markov E=    -406.4472075     t=   190620.0
Qu      49019 E=     -407.7380372558 steps=  314 RMS= 0.98495E-03 Markov E=    -407.7380652     t=   190620.8
Qu      49020 E=     -404.1042997832 steps=  339 RMS= 0.77637E-03 Markov E=    -407.7380373     t=   190621.8
Qu      49021 E=     -394.0776132337 steps=  740 RMS= 0.83206E-03 Markov E=    -407.7380373     t=   190624.7
Qu      49022 E=     -387.8133429533 steps=  618 RMS= 0.64433E-03 Markov E=    -407.7380373     t=   190627.0
Qu      49023 E=     -392.8809216843 steps=  541 RMS= 0.90804E-03 Markov E=    -407.7380373     t=   190628.9
Qu      49024 E=     -396.6137054344 steps=  442 RMS= 0.92655E-03 Markov E=    -407.7380373     t=   190630.3
Qu      49025 E=     -403.0586269512 steps=  441 RMS= 0.92680E-03 Markov E=    -407.7380373     t=   190631.7
Qu      49026 E=     -406.8398204445 steps=  410 RMS= 0.87338E-03 Markov E=    -407.7380373     t=   190633.0
Qu      49027 E=     -406.8398093606 steps=  477 RMS= 0.96864E-03 Markov E=    -406.8398204     t=   190634.5
Qu      49028 E=     -407.7380547994 steps=  376 RMS= 0.87711E-03 Markov E=    -406.8398094     t=   190635.6
Qu      49029 E=     -403.0586608375 steps=  475 RMS= 0.79008E-03 Markov E=    -407.7380548     t=   190637.2
Qu      49030 E=     -396.0508162839 steps=  559 RMS= 0.94296E-03 Markov E=    -407.7380548     t=   190639.2
Qu      49031 E=     -396.6137022465 steps=  426 RMS= 0.99736E-03 Markov E=    -407.7380548     t=   190640.6
Qu      49032 E=     -407.7380585776 steps=  352 RMS= 0.86651E-03 Markov E=    -407.7380548     t=   190641.6
Qu      49033 E=     -395.1803670640 steps=  454 RMS= 0.97697E-03 Markov E=    -407.7380586     t=   190643.1
Qu      49034 E=     -395.4598942268 steps=  735 RMS= 0.96348E-03 Markov E=    -407.7380586     t=   190646.1
Qu      49035 E=     -407.7380599441 steps=  384 RMS= 0.97138E-03 Markov E=    -407.7380586     t=   190647.2
Qu      49036 E=     -407.7380504825 steps=  341 RMS= 0.81545E-03 Markov E=    -407.7380599     t=   190648.2
Qu      49037 E=     -398.8874484270 steps=  631 RMS= 0.94573E-03 Markov E=    -407.7380505     t=   190650.6
Qu      49038 E=     -396.1076674391 steps=  497 RMS= 0.89108E-03 Markov E=    -407.7380505     t=   190652.4
Qu      49039 E=     -382.3362723791 steps=  608 RMS= 0.98231E-03 Markov E=    -407.7380505     t=   190654.7
Qu      49040 E=     -404.1043147343 steps=  393 RMS= 0.84007E-03 Markov E=    -407.7380505     t=   190655.9
Qu      49041 E=     -397.1025357263 steps=  357 RMS= 0.88493E-03 Markov E=    -407.7380505     t=   190656.9
Qu      49042 E=     -403.0586198121 steps=  474 RMS= 0.91119E-03 Markov E=    -407.7380505     t=   190658.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49043  did not converge
Qu      49043 E=   557874.7945605709 steps= 5561 RMS= 0.15462E-01 Markov E=    -407.7380505     t=   190689.1
Qu      49044 E=     -407.7380754487 steps=  727 RMS= 0.93522E-03 Markov E=    -407.7380505     t=   190692.1
Qu      49045 E=   147610.4981962567 steps= 4384 RMS= 0.78839E-03 Markov E=    -407.7380754     t=   190715.0
Qu      49046 E=     -407.7380295692 steps=  345 RMS= 0.96489E-03 Markov E=    -407.7380754     t=   190716.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49047  did not converge
Qu      49047 E=     -391.0315931617 steps=  991 RMS= 0.99985E-01 Markov E=    -407.7380296     t=   190720.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49048  did not converge
Qu      49048 E=   971910.0141629297 steps= 7955 RMS= 0.29502E-01 Markov E=    -407.7380296     t=   190763.2
Qu      49049 E=     -389.0877959790 steps=  875 RMS= 0.99928E-03 Markov E=    -407.7380296     t=   190766.9
Qu      49050 E=     -384.2118084527 steps=  619 RMS= 0.90376E-03 Markov E=    -407.7380296     t=   190769.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      49051 E=     -403.0836278086 steps=  580 RMS= 0.98520E-03 Markov E=    -407.7380296     t=   190771.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49052  did not converge
Qu      49052 E=   418585.9246426757 steps= 5613 RMS= 0.32275E-02 Markov E=    -407.7380296     t=   190801.9
Qu      49053 E=     -382.4878214362 steps=  399 RMS= 0.76902E-03 Markov E=    -407.7380296     t=   190803.1
Qu      49054 E=     -403.0586363425 steps=  400 RMS= 0.95805E-03 Markov E=    -407.7380296     t=   190804.3
Qu      49055 E=     -401.0277009529 steps=  358 RMS= 0.98856E-03 Markov E=    -407.7380296     t=   190805.3
Qu      49056 E=     -397.1025553427 steps=  439 RMS= 0.97334E-03 Markov E=    -407.7380296     t=   190806.7
Qu      49057 E=     -407.7380529897 steps=  371 RMS= 0.99338E-03 Markov E=    -407.7380296     t=   190807.8
Qu      49058 E=     -407.7380719406 steps=  375 RMS= 0.81704E-03 Markov E=    -407.7380530     t=   190808.9
Qu      49059 E=     -407.7380348365 steps=  360 RMS= 0.92126E-03 Markov E=    -407.7380719     t=   190809.9
Qu      49060 E=     -404.8806130403 steps=  454 RMS= 0.91045E-03 Markov E=    -407.7380348     t=   190811.4
Qu      49061 E=     -390.7636971415 steps=  502 RMS= 0.98783E-03 Markov E=    -407.7380348     t=   190813.1
Qu      49062 E=     -407.7380541442 steps=  301 RMS= 0.96681E-03 Markov E=    -407.7380348     t=   190813.9
Qu      49063 E=     -407.7380728362 steps=  284 RMS= 0.90317E-03 Markov E=    -407.7380541     t=   190814.7
WARNING - Quench   49064  did not converge
Qu      49064 E=   912838.1534884038 steps=10000 RMS=  2.6094     Markov E=    -407.7380728     t=   190868.4
WARNING - Quench   49065  did not converge
Qu      49065 E=   968120.5731599219 steps=10000 RMS=  2.2728     Markov E=    -407.7380728     t=   190923.1
Qu      49066 E=     -403.0503896463 steps=  704 RMS= 0.98411E-03 Markov E=    -407.7380728     t=   190925.8
Qu      49067 E=     -403.0586446408 steps=  408 RMS= 0.72957E-03 Markov E=    -407.7380728     t=   190927.1
Qu      49068 E=     -407.7380630222 steps=  301 RMS= 0.97458E-03 Markov E=    -407.7380728     t=   190927.9
Qu      49069 E=     -395.3875631851 steps=  408 RMS= 0.99693E-03 Markov E=    -407.7380630     t=   190929.2
Qu      49070 E=     -391.3823151904 steps=  403 RMS= 0.80811E-03 Markov E=    -407.7380630     t=   190930.4
WARNING - Quench   49071  did not converge
Qu      49071 E=   971909.8379984677 steps=10000 RMS= 0.67303     Markov E=    -407.7380630     t=   190984.3
Qu      49072 E=     -407.7380466594 steps=  274 RMS= 0.91878E-03 Markov E=    -407.7380630     t=   190985.0
Qu      49073 E=     -395.3899552469 steps=  550 RMS= 0.93664E-03 Markov E=    -407.7380467     t=   190987.0
Qu      49074 E=     -395.4942523168 steps=  482 RMS= 0.87747E-03 Markov E=    -407.7380467     t=   190988.6
Qu      49075 E=     -407.7380407790 steps=  333 RMS= 0.86917E-03 Markov E=    -407.7380467     t=   190989.5
Qu      49076 E=     -384.1664183323 steps=  639 RMS= 0.88367E-03 Markov E=    -407.7380408     t=   190991.9
Qu      49077 E=     -403.0586720278 steps=  530 RMS= 0.79731E-03 Markov E=    -407.7380408     t=   190993.8
Qu      49078 E=     -403.9647548777 steps=  376 RMS= 0.95448E-03 Markov E=    -407.7380408     t=   190994.9
Qu      49079 E=     -407.7381021631 steps=  540 RMS= 0.98711E-03 Markov E=    -407.7380408     t=   190996.8
Qu      49080 E=     -407.7094459767 steps=  403 RMS= 0.90986E-03 Markov E=    -407.7381022     t=   190998.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49081  did not converge
Qu      49081 E=   418585.6772818099 steps= 4776 RMS= 0.10105E-01 Markov E=    -407.7094460     t=   191023.8
Qu      49082 E=     -407.7375807196 steps=  745 RMS= 0.96517E-03 Markov E=    -407.7094460     t=   191026.8
Qu      49083 E=     -400.0088925102 steps=  639 RMS= 0.97905E-03 Markov E=    -407.7375807     t=   191029.3
Qu      49084 E=     -387.3261793375 steps=  713 RMS= 0.94873E-03 Markov E=    -407.7375807     t=   191032.1
Qu      49085 E=     -402.9907728084 steps=  467 RMS= 0.91227E-03 Markov E=    -407.7375807     t=   191033.6
Qu      49086 E=     -403.8743590091 steps=  439 RMS= 0.94920E-03 Markov E=    -407.7375807     t=   191035.0
Qu      49087 E=     -399.0282767926 steps=  656 RMS= 0.71702E-03 Markov E=    -407.7375807     t=   191037.6
Qu      49088 E=     -390.7531249108 steps=  459 RMS= 0.63857E-03 Markov E=    -407.7375807     t=   191039.1
Qu      49089 E=     -407.7094552483 steps=  412 RMS= 0.91755E-03 Markov E=    -407.7375807     t=   191040.3
Qu      49090 E=     -407.7094118676 steps=  301 RMS= 0.94507E-03 Markov E=    -407.7094552     t=   191041.1
Qu      49091 E=     -382.1808134565 steps=  705 RMS= 0.74844E-03 Markov E=    -407.7094119     t=   191043.9
Qu      49092 E=     -394.0740581619 steps=  337 RMS= 0.86315E-03 Markov E=    -407.7094119     t=   191044.8
Qu      49093 E=     -402.7537649798 steps=  420 RMS= 0.99742E-03 Markov E=    -407.7094119     t=   191046.1
Qu      49094 E=     -407.7094549004 steps=  356 RMS= 0.82645E-03 Markov E=    -407.7094119     t=   191047.2
Qu      49095 E=     -402.7537844159 steps=  999 RMS= 0.71709E-03 Markov E=    -407.7094549     t=   191051.6
Qu      49096 E=     -407.7094615709 steps=  369 RMS= 0.98542E-03 Markov E=    -407.7094549     t=   191052.6
Qu      49097 E=     -395.8153285266 steps=  710 RMS= 0.90109E-03 Markov E=    -407.7094616     t=   191055.5
Qu      49098 E=     -402.7537671108 steps=  425 RMS= 0.93809E-03 Markov E=    -407.7094616     t=   191056.8
Qu      49099 E=     -407.7094680624 steps=  363 RMS= 0.93835E-03 Markov E=    -407.7094616     t=   191057.8
WARNING - Quench   49100  did not converge
Qu      49100 E=   919919.8750779673 steps=10000 RMS=  3.6047     Markov E=    -407.7094681     t=   191112.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      49101 E=     -407.1628287711 steps=  396 RMS= 0.98490E-03 Markov E=    -407.7094681     t=   191113.6
WARNING - Quench   49102  did not converge
Qu      49102 E=  1644866.0800790950 steps=10000 RMS= 0.64198     Markov E=    -407.1628288     t=   191167.9
Qu      49103 E=     -395.9168434346 steps=  432 RMS= 0.86588E-03 Markov E=    -407.1628288     t=   191169.3
Qu      49104 E=     -402.9907725962 steps=  466 RMS= 0.95459E-03 Markov E=    -407.1628288     t=   191170.8
Qu      49105 E=     -391.8272744727 steps=  676 RMS= 0.82564E-03 Markov E=    -407.1628288     t=   191173.5
Qu      49106 E=     -402.9907720917 steps=  532 RMS= 0.81325E-03 Markov E=    -407.1628288     t=   191175.4
Qu      49107 E=     -396.5528832258 steps=  436 RMS= 0.88099E-03 Markov E=    -407.1628288     t=   191176.7
Qu      49108 E=     -387.0948707774 steps=  589 RMS= 0.99139E-03 Markov E=    -407.1628288     t=   191178.9
Qu      49109 E=     -395.1858527317 steps=  589 RMS= 0.98528E-03 Markov E=    -407.1628288     t=   191181.1
Qu      49110 E=     2928.2784655968 steps=  617 RMS= 0.93032E-03 Markov E=    -407.1628288     t=   191183.4
Qu      49111 E=     -397.4845934604 steps=  743 RMS= 0.71579E-03 Markov E=    -407.1628288     t=   191186.5
Qu      49112 E=     -407.1628747291 steps=  346 RMS= 0.98840E-03 Markov E=    -407.1628288     t=   191187.5
WARNING - Quench   49113  did not converge
Qu      49113 E=  4181108.9819917830 steps=10000 RMS=  5.3899     Markov E=    -407.1628747     t=   191242.0
Qu      49114 E=     -381.1378005930 steps=  617 RMS= 0.59801E-03 Markov E=    -407.1628747     t=   191244.3
Qu      49115 E=     -407.1628826912 steps=  347 RMS= 0.95068E-03 Markov E=    -407.1628747     t=   191245.3
Qu      49116 E=     -402.9907808785 steps=  498 RMS= 0.91975E-03 Markov E=    -407.1628827     t=   191247.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49117  did not converge
Qu      49117 E=   418581.8754290381 steps= 4837 RMS= 0.35782E-02 Markov E=    -407.1628827     t=   191273.0
Qu      49118 E=     -392.7411589728 steps=  450 RMS= 0.87376E-03 Markov E=    -407.1628827     t=   191274.4
Qu      49119 E=     -397.4963880494 steps=  388 RMS= 0.93811E-03 Markov E=    -407.1628827     t=   191275.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49120  did not converge
Qu      49120 E=   407365.1807862442 steps= 5102 RMS= 0.28898E-02 Markov E=    -407.1628827     t=   191303.0
Qu      49121 E=     -392.8055160713 steps=  484 RMS= 0.81945E-03 Markov E=    -407.1628827     t=   191304.6
Qu      49122 E=     -407.1628737801 steps=  314 RMS= 0.99154E-03 Markov E=    -407.1628827     t=   191305.5
Qu      49123 E=     -402.9907557305 steps=  446 RMS= 0.97617E-03 Markov E=    -407.1628738     t=   191306.9
Qu      49124 E=     -391.7938621629 steps=  645 RMS= 0.83508E-03 Markov E=    -407.1628738     t=   191309.4
Qu      49125 E=     -407.1628392469 steps=  341 RMS= 0.86308E-03 Markov E=    -407.1628738     t=   191310.4
Qu      49126 E=     -391.7938720143 steps=  559 RMS= 0.93031E-03 Markov E=    -407.1628392     t=   191312.4
Qu      49127 E=     -407.1628708718 steps=  321 RMS= 0.96178E-03 Markov E=    -407.1628392     t=   191313.3
Qu      49128 E=     -396.8498716923 steps=  534 RMS= 0.89835E-03 Markov E=    -407.1628709     t=   191315.2
Qu      49129 E=     -392.9106328354 steps=  806 RMS= 0.98666E-03 Markov E=    -407.1628709     t=   191318.6
Qu      49130 E=     -407.1628842350 steps=  469 RMS= 0.76740E-03 Markov E=    -407.1628709     t=   191320.1
Qu      49131 E=     -391.7938678239 steps=  610 RMS= 0.79373E-03 Markov E=    -407.1628842     t=   191322.4
Qu      49132 E=     -386.1168511500 steps=  517 RMS= 0.79070E-03 Markov E=    -407.1628842     t=   191324.2
Qu      49133 E=     -402.9907770498 steps=  470 RMS= 0.95978E-03 Markov E=    -407.1628842     t=   191325.8
Qu      49134 E=     -393.8865905293 steps=  361 RMS= 0.96516E-03 Markov E=    -407.1628842     t=   191326.8
Qu      49135 E=     -402.9907465698 steps=  638 RMS= 0.91230E-03 Markov E=    -407.1628842     t=   191329.3
Qu      49136 E=     -402.9907727810 steps=  486 RMS= 0.89635E-03 Markov E=    -402.9907466     t=   191330.9
Qu      49137 E=     -402.9907708665 steps=  414 RMS= 0.79607E-03 Markov E=    -402.9907728     t=   191332.2
Qu      49138 E=     -397.5888472048 steps=  380 RMS= 0.84504E-03 Markov E=    -402.9907709     t=   191333.3
Qu      49139 E=     -406.8398379999 steps=  580 RMS= 0.97488E-03 Markov E=    -402.9907709     t=   191335.5
Qu      49140 E=     -395.2601231310 steps=  803 RMS= 0.76559E-03 Markov E=    -406.8398380     t=   191338.9
Qu      49141 E=     -403.4010589123 steps=  525 RMS= 0.78157E-03 Markov E=    -406.8398380     t=   191340.7
Qu      49142 E=     -403.4081785752 steps=  647 RMS= 0.88050E-03 Markov E=    -403.4010589     t=   191343.2
Qu      49143 E=     -391.0657197466 steps=  689 RMS= 0.99831E-03 Markov E=    -403.4081786     t=   191345.9
Qu      49144 E=     -403.4010323234 steps=  493 RMS= 0.97250E-03 Markov E=    -403.4081786     t=   191347.5
Qu      49145 E=     -399.3208918032 steps=  615 RMS= 0.94689E-03 Markov E=    -403.4010323     t=   191349.9
Qu      49146 E=     -403.4010415202 steps=  443 RMS= 0.98644E-03 Markov E=    -403.4010323     t=   191351.3
Qu      49147 E=     -403.4010463321 steps=  522 RMS= 0.98673E-03 Markov E=    -403.4010415     t=   191353.1
Qu      49148 E=     -392.5945389424 steps=  679 RMS= 0.63143E-03 Markov E=    -403.4010463     t=   191355.7
Qu      49149 E=     -403.4010491125 steps=  445 RMS= 0.86816E-03 Markov E=    -403.4010463     t=   191357.2
Qu      49150 E=     -406.8398243219 steps=  642 RMS= 0.87645E-03 Markov E=    -403.4010491     t=   191359.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      49151 E=     -406.8398094037 steps=  464 RMS= 0.80786E-03 Markov E=    -406.8398243     t=   191361.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49152  did not converge
Qu      49152 E=   612784.0500009051 steps= 9228 RMS= 0.74190E-02 Markov E=    -406.8398094     t=   191411.5
Qu      49153 E=     -397.8829311565 steps=  520 RMS= 0.99908E-03 Markov E=    -406.8398094     t=   191413.2
Qu      49154 E=     -406.8398058455 steps=  347 RMS= 0.90681E-03 Markov E=    -406.8398094     t=   191414.2
Qu      49155 E=     -395.2568480470 steps=  465 RMS= 0.93252E-03 Markov E=    -406.8398058     t=   191415.7
Qu      49156 E=     -402.9907731636 steps=  539 RMS= 0.75319E-03 Markov E=    -406.8398058     t=   191417.6
Qu      49157 E=     -402.9907570216 steps=  640 RMS= 0.99441E-03 Markov E=    -406.8398058     t=   191420.1
Qu      49158 E=     -396.3810634530 steps=  403 RMS= 0.95309E-03 Markov E=    -406.8398058     t=   191421.3
Qu      49159 E=     -380.8579602288 steps=  869 RMS= 0.66757E-03 Markov E=    -406.8398058     t=   191424.9
Qu      49160 E=     -390.1941731935 steps=  619 RMS= 0.88146E-03 Markov E=    -406.8398058     t=   191427.2
Qu      49161 E=     -396.3646279735 steps=  505 RMS= 0.99558E-03 Markov E=    -406.8398058     t=   191428.9
Qu      49162 E=     -403.4010463370 steps=  425 RMS= 0.93228E-03 Markov E=    -406.8398058     t=   191430.2
Qu      49163 E=     -406.8398351627 steps=  477 RMS= 0.70514E-03 Markov E=    -406.8398058     t=   191431.8
Qu      49164 E=     -396.3816021873 steps=  475 RMS= 0.98870E-03 Markov E=    -406.8398352     t=   191433.3
Qu      49165 E=     2111.8554238338 steps=  674 RMS= 0.96414E-03 Markov E=    -406.8398352     t=   191435.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49166  did not converge
Qu      49166 E=     1531.1244771037 steps=  110 RMS=  20111.     Markov E=    -406.8398352     t=   191436.7
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      49167 E=     -406.8397846787 steps=  373 RMS= 0.80981E-03 Markov E=    -406.8398352     t=   191437.8
Qu      49168 E=     -392.5573560376 steps=  645 RMS= 0.94086E-03 Markov E=    -406.8397847     t=   191440.3
Qu      49169 E=     -398.0645215335 steps=  557 RMS= 0.99195E-03 Markov E=    -406.8397847     t=   191442.3
Qu      49170 E=     -403.4010290017 steps=  479 RMS= 0.83847E-03 Markov E=    -406.8397847     t=   191443.9
Qu      49171 E=     -385.1325191858 steps=  767 RMS= 0.88221E-03 Markov E=    -406.8397847     t=   191446.9
Qu      49172 E=     -395.4057097672 steps=  636 RMS= 0.84176E-03 Markov E=    -406.8397847     t=   191449.3
Qu      49173 E=     -392.5569258600 steps=  542 RMS= 0.87959E-03 Markov E=    -406.8397847     t=   191451.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49174  did not converge
Qu      49174 E=  1014879.6218062820 steps= 7751 RMS= 0.21926E-01 Markov E=    -406.8397847     t=   191493.1
Qu      49175 E=     -385.9078707525 steps=  755 RMS= 0.79885E-03 Markov E=    -406.8397847     t=   191496.2
Qu      49176 E=     -403.4008824558 steps=  535 RMS= 0.87347E-03 Markov E=    -406.8397847     t=   191498.2
Qu      49177 E=     -403.4010335697 steps=  512 RMS= 0.90655E-03 Markov E=    -406.8397847     t=   191499.9
Qu      49178 E=     -387.2181846891 steps=  582 RMS= 0.96896E-03 Markov E=    -406.8397847     t=   191502.0
Qu      49179 E=     -385.7227192179 steps=  629 RMS= 0.75675E-03 Markov E=    -406.8397847     t=   191504.4
Qu      49180 E=     -403.4010454762 steps=  462 RMS= 0.89533E-03 Markov E=    -406.8397847     t=   191506.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      49181 E=     -403.4010488303 steps= 1357 RMS= 0.52805E-03 Markov E=    -406.8397847     t=   191511.3
Qu      49182 E=     -386.8069108343 steps=  655 RMS= 0.60597E-03 Markov E=    -406.8397847     t=   191513.8
Qu      49183 E=     -406.8398029208 steps=  365 RMS= 0.91508E-03 Markov E=    -406.8397847     t=   191514.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49184  did not converge
Qu      49184 E=   418581.6568459065 steps= 6212 RMS= 0.34645E-02 Markov E=    -406.8398029     t=   191549.1
Qu      49185 E=     -378.8321592282 steps= 1086 RMS= 0.78979E-03 Markov E=    -406.8398029     t=   191553.6
Qu      49186 E=     -393.0272373249 steps=  598 RMS= 0.92540E-03 Markov E=    -406.8398029     t=   191555.8
Qu      49187 E=     -406.8398189113 steps=  459 RMS= 0.81749E-03 Markov E=    -406.8398029     t=   191557.3
Qu      49188 E=     -388.3579370873 steps=  912 RMS= 0.69749E-03 Markov E=    -406.8398189     t=   191561.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49189  did not converge
Qu      49189 E=   407369.7689082646 steps= 6661 RMS= 0.47994E-02 Markov E=    -406.8398189     t=   191597.7
Qu      49190 E=     -399.0043962825 steps=  580 RMS= 0.92525E-03 Markov E=    -406.8398189     t=   191599.8
Qu      49191 E=     -406.8398273781 steps=  449 RMS= 0.94037E-03 Markov E=    -406.8398189     t=   191601.3
Qu      49192 E=     -398.0369316159 steps=  500 RMS= 0.93504E-03 Markov E=    -406.8398274     t=   191603.0
Qu      49193 E=     -403.4010055812 steps=  428 RMS= 0.89227E-03 Markov E=    -406.8398274     t=   191604.3
Qu      49194 E=     -406.8397737544 steps=  383 RMS= 0.92831E-03 Markov E=    -406.8398274     t=   191605.4
Qu      49195 E=     -403.0256081885 steps=  620 RMS= 0.94910E-03 Markov E=    -406.8397738     t=   191607.8
Qu      49196 E=     -404.4027485266 steps=  401 RMS= 0.85077E-03 Markov E=    -406.8397738     t=   191609.0
Qu      49197 E=     -394.8118477187 steps=  540 RMS= 0.97929E-03 Markov E=    -406.8397738     t=   191610.9
Qu      49198 E=     -392.4413593735 steps=  750 RMS= 0.97480E-03 Markov E=    -406.8397738     t=   191613.9
Qu      49199 E=     -403.4010400888 steps=  427 RMS= 0.67936E-03 Markov E=    -406.8397738     t=   191615.3
Qu      49200 E=     -397.2497667587 steps=  578 RMS= 0.96616E-03 Markov E=    -406.8397738     t=   191617.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      49201 E=     -403.4010356730 steps=  559 RMS= 0.95634E-03 Markov E=    -406.8397738     t=   191619.5
Qu      49202 E=     -406.8397235792 steps=  382 RMS= 0.99435E-03 Markov E=    -406.8397738     t=   191620.6
Qu      49203 E=     -402.9907713185 steps=  592 RMS= 0.68356E-03 Markov E=    -406.8397236     t=   191622.8
Qu      49204 E=     -402.9907566959 steps=  712 RMS= 0.94475E-03 Markov E=    -406.8397236     t=   191625.7
Qu      49205 E=     -397.8829248275 steps=  472 RMS= 0.98696E-03 Markov E=    -406.8397236     t=   191627.3
Qu      49206 E=     -380.2495802414 steps=  550 RMS= 0.94077E-03 Markov E=    -406.8397236     t=   191629.2
Qu      49207 E=     -403.4010523350 steps=  448 RMS= 0.83699E-03 Markov E=    -406.8397236     t=   191630.7
Qu      49208 E=     -396.3810234983 steps=  393 RMS= 0.87902E-03 Markov E=    -406.8397236     t=   191631.8
Qu      49209 E=     -401.0597935837 steps=  899 RMS= 0.87605E-03 Markov E=    -406.8397236     t=   191635.7
Qu      49210 E=     -406.8398005304 steps=  451 RMS= 0.90010E-03 Markov E=    -406.8397236     t=   191637.2
Qu      49211 E=     -406.8397658789 steps=  296 RMS= 0.84979E-03 Markov E=    -406.8398005     t=   191638.0
Qu      49212 E=     -404.4027434415 steps=  417 RMS= 0.92358E-03 Markov E=    -406.8397659     t=   191639.3
Qu      49213 E=     -389.2373767674 steps=  486 RMS= 0.83282E-03 Markov E=    -406.8397659     t=   191640.9
Qu      49214 E=     -399.7160449869 steps=  485 RMS= 0.98261E-03 Markov E=    -406.8397659     t=   191642.5
Qu      49215 E=     -406.8398214078 steps=  465 RMS= 0.99594E-03 Markov E=    -406.8397659     t=   191644.0
Qu      49216 E=     -406.8398216345 steps=  446 RMS= 0.97056E-03 Markov E=    -406.8398214     t=   191645.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49217  did not converge
Qu      49217 E=   557878.7086282847 steps= 7668 RMS= 0.97983E-02 Markov E=    -406.8398216     t=   191687.2
Qu      49218 E=     -386.6809931597 steps=  911 RMS= 0.89758E-03 Markov E=    -406.8398216     t=   191691.0
Qu      49219 E=     -402.9553455108 steps=  834 RMS= 0.73836E-03 Markov E=    -406.8398216     t=   191694.5
Qu      49220 E=     -402.9907812822 steps=  464 RMS= 0.66390E-03 Markov E=    -402.9553455     t=   191696.0
Qu      49221 E=     -395.3050599685 steps=  585 RMS= 0.83174E-03 Markov E=    -402.9907813     t=   191698.2
Qu      49222 E=     -402.9906725462 steps=  332 RMS= 0.99835E-03 Markov E=    -402.9907813     t=   191699.1
Qu      49223 E=     -402.9907558869 steps=  373 RMS= 0.94500E-03 Markov E=    -402.9906725     t=   191700.2
Qu      49224 E=     -391.6096745828 steps=  746 RMS= 0.94166E-03 Markov E=    -402.9907559     t=   191703.2
Qu      49225 E=     -395.2487767245 steps=  867 RMS= 0.61440E-03 Markov E=    -402.9907559     t=   191706.8
Qu      49226 E=     -398.0472900992 steps=  513 RMS= 0.94875E-03 Markov E=    -402.9907559     t=   191708.6
Qu      49227 E=     -402.9907592391 steps=  438 RMS= 0.93933E-03 Markov E=    -402.9907559     t=   191709.9
Qu      49228 E=     -402.9907648070 steps=  458 RMS= 0.99267E-03 Markov E=    -402.9907592     t=   191711.4
Qu      49229 E=     -399.1235203845 steps=  436 RMS= 0.97934E-03 Markov E=    -402.9907648     t=   191712.8
Qu      49230 E=     -402.9907342090 steps=  362 RMS= 0.80825E-03 Markov E=    -402.9907648     t=   191713.9
Qu      49231 E=     -402.9944168733 steps=  501 RMS= 0.83527E-03 Markov E=    -402.9907342     t=   191715.5
Qu      49232 E=     -395.2675133282 steps=  521 RMS= 0.87614E-03 Markov E=    -402.9944169     t=   191717.3
Qu      49233 E=     -402.9907631875 steps=  413 RMS= 0.86633E-03 Markov E=    -402.9944169     t=   191718.6
Qu      49234 E=     -392.4272783372 steps=  676 RMS= 0.98770E-03 Markov E=    -402.9907632     t=   191721.1
Qu      49235 E=     -402.9907429166 steps=  727 RMS= 0.79654E-03 Markov E=    -402.9907632     t=   191724.1
Qu      49236 E=     -389.6425874879 steps=  620 RMS= 0.95369E-03 Markov E=    -402.9907429     t=   191726.4
Qu      49237 E=     -402.9906551021 steps=  469 RMS= 0.88046E-03 Markov E=    -402.9907429     t=   191728.0
Qu      49238 E=     -402.9907691897 steps=  399 RMS= 0.92090E-03 Markov E=    -402.9906551     t=   191729.2
Qu      49239 E=     -407.1628868863 steps=  489 RMS= 0.85636E-03 Markov E=    -402.9907692     t=   191730.8
Qu      49240 E=     -407.1628673715 steps=  335 RMS= 0.99754E-03 Markov E=    -407.1628869     t=   191731.8
Qu      49241 E=     -407.1628778665 steps=  313 RMS= 0.81896E-03 Markov E=    -407.1628674     t=   191732.6
Qu      49242 E=     -402.9907726605 steps=  447 RMS= 0.98805E-03 Markov E=    -407.1628779     t=   191734.0
Qu      49243 E=     -406.8398365593 steps=  521 RMS= 0.86260E-03 Markov E=    -407.1628779     t=   191735.8
Qu      49244 E=     -402.9907528440 steps=  552 RMS= 0.98824E-03 Markov E=    -407.1628779     t=   191737.8
Qu      49245 E=     -407.1628831584 steps=  378 RMS= 0.85830E-03 Markov E=    -407.1628779     t=   191738.9
Qu      49246 E=     -397.4963856179 steps=  421 RMS= 0.96377E-03 Markov E=    -407.1628832     t=   191740.2
Qu      49247 E=     -403.0999281182 steps=  468 RMS= 0.95295E-03 Markov E=    -407.1628832     t=   191741.7
Qu      49248 E=     -402.9907683210 steps=  444 RMS= 0.82600E-03 Markov E=    -407.1628832     t=   191743.2
Qu      49249 E=     -402.9907765371 steps=  478 RMS= 0.93169E-03 Markov E=    -407.1628832     t=   191744.7
Qu      49250 E=     -407.1628855487 steps=  371 RMS= 0.82726E-03 Markov E=    -407.1628832     t=   191745.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      49251 E=     -392.9171291348 steps=  631 RMS= 0.86773E-03 Markov E=    -407.1628855     t=   191748.2
Qu      49252 E=     -397.0213151547 steps=  941 RMS= 0.63451E-03 Markov E=    -407.1628855     t=   191752.1
Qu      49253 E=     -402.9907792547 steps=  523 RMS= 0.87741E-03 Markov E=    -407.1628855     t=   191753.9
Qu      49254 E=     -397.5888589609 steps=  403 RMS= 0.81158E-03 Markov E=    -407.1628855     t=   191755.2
Qu      49255 E=     -402.9907964311 steps=  659 RMS= 0.68163E-03 Markov E=    -407.1628855     t=   191757.7
Qu      49256 E=     -402.9907786817 steps=  645 RMS= 0.98563E-03 Markov E=    -407.1628855     t=   191760.2
Qu      49257 E=     -386.9023280064 steps=  469 RMS= 0.91624E-03 Markov E=    -407.1628855     t=   191761.7
Qu      49258 E=     -406.8398360420 steps=  585 RMS= 0.98158E-03 Markov E=    -407.1628855     t=   191763.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49259  did not converge
Qu      49259 E=   418584.7691370670 steps= 6923 RMS= 0.43780E-01 Markov E=    -406.8398360     t=   191801.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49260  did not converge
Qu      49260 E=     -389.6855543117 steps=  993 RMS= 0.48812E-01 Markov E=    -406.8398360     t=   191806.3
Qu      49261 E=     -406.8398234301 steps=  380 RMS= 0.64037E-03 Markov E=    -406.8398360     t=   191807.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49262  did not converge
Qu      49262 E=   557866.5410777475 steps= 9003 RMS= 0.51735E-02 Markov E=    -406.8398234     t=   191857.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49263  did not converge
Qu      49263 E=   418581.6568264475 steps= 5936 RMS= 0.10767E-02 Markov E=    -406.8398234     t=   191889.2
Qu      49264 E=     -384.6205874346 steps=  491 RMS= 0.94793E-03 Markov E=    -406.8398234     t=   191890.8
Qu      49265 E=     -403.4010554282 steps=  485 RMS= 0.85942E-03 Markov E=    -406.8398234     t=   191892.4
Qu      49266 E=     -389.1083021517 steps= 1218 RMS= 0.83821E-03 Markov E=    -406.8398234     t=   191897.9
Qu      49267 E=     -403.4010515038 steps=  526 RMS= 0.79574E-03 Markov E=    -406.8398234     t=   191899.8
Qu      49268 E=     -406.8398003637 steps=  355 RMS= 0.93357E-03 Markov E=    -406.8398234     t=   191900.8
Qu      49269 E=     -399.0043794931 steps=  441 RMS= 0.82738E-03 Markov E=    -406.8398004     t=   191902.2
Qu      49270 E=     -403.4009764298 steps=  620 RMS= 0.80906E-03 Markov E=    -406.8398004     t=   191904.5
Qu      49271 E=     -406.8397790915 steps=  442 RMS= 0.92647E-03 Markov E=    -406.8398004     t=   191905.9
Qu      49272 E=     -406.8397622679 steps=  361 RMS= 0.99835E-03 Markov E=    -406.8397791     t=   191906.9
Qu      49273 E=     -394.9587464780 steps=  462 RMS= 0.82754E-03 Markov E=    -406.8397623     t=   191908.4
Qu      49274 E=     -403.4010397279 steps=  808 RMS= 0.91815E-03 Markov E=    -406.8397623     t=   191911.8
Qu      49275 E=     -406.8398167559 steps=  378 RMS= 0.89470E-03 Markov E=    -406.8397623     t=   191912.9
Qu      49276 E=     -407.7380541432 steps=  429 RMS= 0.94666E-03 Markov E=    -406.8398168     t=   191914.2
Qu      49277 E=     -407.7380533640 steps=  404 RMS= 0.89141E-03 Markov E=    -407.7380541     t=   191915.4
Qu      49278 E=     -403.0583005583 steps=  684 RMS= 0.82515E-03 Markov E=    -407.7380534     t=   191918.1
Qu      49279 E=     -387.9904295344 steps=  747 RMS= 0.90712E-03 Markov E=    -407.7380534     t=   191921.0
Qu      49280 E=     -396.3732155412 steps=  495 RMS= 0.81192E-03 Markov E=    -407.7380534     t=   191922.7
Qu      49281 E=     -403.0586478160 steps=  409 RMS= 0.78003E-03 Markov E=    -407.7380534     t=   191924.0
Qu      49282 E=     -402.7537486476 steps=  488 RMS= 0.96909E-03 Markov E=    -407.7380534     t=   191925.6
Qu      49283 E=     -398.7947472833 steps=  732 RMS= 0.60783E-03 Markov E=    -407.7380534     t=   191928.6
Qu      49284 E=     -397.2903363883 steps=  561 RMS= 0.96762E-03 Markov E=    -407.7380534     t=   191930.7
Qu      49285 E=     -407.7380564272 steps=  296 RMS= 0.89914E-03 Markov E=    -407.7380534     t=   191931.4
Qu      49286 E=     -395.3875614811 steps=  494 RMS= 0.96203E-03 Markov E=    -407.7380564     t=   191933.1
Qu      49287 E=     -407.7380693225 steps=  338 RMS= 0.70922E-03 Markov E=    -407.7380564     t=   191934.1
Qu      49288 E=     -402.7537197722 steps=  639 RMS= 0.95011E-03 Markov E=    -407.7380693     t=   191936.5
Qu      49289 E=   147684.6402027558 steps= 4197 RMS= 0.91158E-03 Markov E=    -402.7537198     t=   191958.4
Qu      49290 E=     -390.4374486016 steps=  515 RMS= 0.99866E-03 Markov E=    -402.7537198     t=   191960.2
Qu      49291 E=     -387.3200348425 steps=  502 RMS= 0.74370E-03 Markov E=    -402.7537198     t=   191961.9
Qu      49292 E=     -402.7539108411 steps=  564 RMS= 0.94943E-03 Markov E=    -402.7537198     t=   191963.9
Qu      49293 E=     -402.7537484290 steps=  392 RMS= 0.96148E-03 Markov E=    -402.7539108     t=   191965.1
Qu      49294 E=     -384.7639263424 steps=  536 RMS= 0.86222E-03 Markov E=    -402.7537484     t=   191967.0
Qu      49295 E=     -386.9031368965 steps=  783 RMS= 0.72076E-03 Markov E=    -402.7537484     t=   191970.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49296  did not converge
Qu      49296 E=   407367.5952226464 steps= 4678 RMS= 0.65959E-02 Markov E=    -402.7537484     t=   191996.2
Qu      49297 E=     -402.7537704984 steps=  384 RMS= 0.75097E-03 Markov E=    -402.7537484     t=   191997.4
Qu      49298 E=     -402.7537184963 steps=  399 RMS= 0.85313E-03 Markov E=    -402.7537705     t=   191998.6
Qu      49299 E=     -402.7537383197 steps=  342 RMS= 0.70228E-03 Markov E=    -402.7537185     t=   191999.6
Qu      49300 E=     -402.7546549322 steps=  724 RMS= 0.86652E-03 Markov E=    -402.7537383     t=   192002.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      49301 E=     -403.0586393037 steps=  430 RMS= 0.99930E-03 Markov E=    -402.7546549     t=   192004.0
Qu      49302 E=     -403.0586294038 steps=  383 RMS= 0.95114E-03 Markov E=    -403.0586393     t=   192005.2
Qu      49303 E=     -403.0586516831 steps=  407 RMS= 0.86058E-03 Markov E=    -403.0586294     t=   192006.4
Qu      49304 E=     -399.3746285353 steps=  503 RMS= 0.89287E-03 Markov E=    -403.0586517     t=   192008.2
Qu      49305 E=     -403.0633424885 steps=  756 RMS= 0.90654E-03 Markov E=    -399.3746285     t=   192011.3
Qu      49306 E=     -403.0586184016 steps=  378 RMS= 0.88377E-03 Markov E=    -403.0633425     t=   192012.5
Qu      49307 E=     -403.0586123802 steps=  324 RMS= 0.99459E-03 Markov E=    -403.0586184     t=   192013.4
WARNING - Quench   49308  did not converge
Qu      49308 E=   940251.9085974654 steps=10000 RMS=  4.1474     Markov E=    -403.0586124     t=   192068.9
Qu      49309 E=     -401.8100253876 steps=  870 RMS= 0.89202E-03 Markov E=    -403.0586124     t=   192072.6
Qu      49310 E=     -403.0668354070 steps=  581 RMS= 0.58811E-03 Markov E=    -403.0586124     t=   192074.8
Qu      49311 E=     2929.2087740827 steps=  651 RMS= 0.51424E-03 Markov E=    -403.0668354     t=   192077.3
Qu      49312 E=     -403.0586273794 steps=  361 RMS= 0.84841E-03 Markov E=    -403.0668354     t=   192078.4
Qu      49313 E=     3273.4979485203 steps=  611 RMS= 0.73581E-03 Markov E=    -403.0586274     t=   192080.8
Qu      49314 E=     -403.0586323132 steps=  600 RMS= 0.97248E-03 Markov E=    -403.0586274     t=   192083.2
Qu      49315 E=     -403.0748976922 steps=  957 RMS= 0.99938E-03 Markov E=    -403.0586323     t=   192087.4
Qu      49316 E=     -403.0586256969 steps=  419 RMS= 0.93800E-03 Markov E=    -403.0748977     t=   192088.8
Qu      49317 E=     -403.0586635184 steps=  491 RMS= 0.90987E-03 Markov E=    -403.0586257     t=   192090.5
Qu      49318 E=     -403.0586557137 steps=  515 RMS= 0.79609E-03 Markov E=    -403.0586635     t=   192092.4
Qu      49319 E=     -403.0586558251 steps=  506 RMS= 0.66778E-03 Markov E=    -403.0586557     t=   192094.2
Qu      49320 E=     -382.8371681969 steps=  598 RMS= 0.96022E-03 Markov E=    -403.0586558     t=   192096.5
Qu      49321 E=     -403.0586538006 steps=  442 RMS= 0.78182E-03 Markov E=    -403.0586558     t=   192097.9
Qu      49322 E=     -403.0586339156 steps=  445 RMS= 0.97831E-03 Markov E=    -403.0586538     t=   192099.4
Qu      49323 E=     -403.1437450561 steps=  421 RMS= 0.82156E-03 Markov E=    -403.0586339     t=   192100.7
Qu      49324 E=     -393.8155889403 steps=  516 RMS= 0.91131E-03 Markov E=    -403.1437451     t=   192102.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49325  did not converge
Qu      49325 E=   557874.2070801141 steps= 3984 RMS= 0.46964E-02 Markov E=    -403.1437451     t=   192124.8
Qu      49326 E=     -403.1406468476 steps=  485 RMS= 0.85749E-03 Markov E=    -403.1437451     t=   192126.4
Qu      49327 E=     -389.5667897370 steps=  588 RMS= 0.60487E-03 Markov E=    -403.1406468     t=   192128.7
Qu      49328 E=     -403.1404925766 steps=  485 RMS= 0.88615E-03 Markov E=    -403.1406468     t=   192130.3
Qu      49329 E=     -374.5651661213 steps=  693 RMS= 0.98008E-03 Markov E=    -403.1404926     t=   192133.2
Qu      49330 E=     -395.6120564722 steps=  796 RMS= 0.51828E-03 Markov E=    -403.1404926     t=   192136.6
Qu      49331 E=     -391.2093317005 steps=  414 RMS= 0.85847E-03 Markov E=    -403.1404926     t=   192137.9
Qu      49332 E=     -403.1315373459 steps=  590 RMS= 0.86516E-03 Markov E=    -403.1404926     t=   192140.1
Qu      49333 E=     -399.2248293972 steps=  418 RMS= 0.93605E-03 Markov E=    -403.1315373     t=   192141.5
Qu      49334 E=     -393.8155798724 steps=  512 RMS= 0.93315E-03 Markov E=    -403.1315373     t=   192143.3
Qu      49335 E=     -399.4675595546 steps=  369 RMS= 0.97903E-03 Markov E=    -403.1315373     t=   192144.4
WARNING - Quench   49336  did not converge
Qu      49336 E=   919932.1843608422 steps=10000 RMS=  4.9561     Markov E=    -399.4675596     t=   192200.5
Qu      49337 E=     -398.0105050717 steps=  461 RMS= 0.79684E-03 Markov E=    -399.4675596     t=   192202.1
Qu      49338 E=     -399.4675794573 steps=  415 RMS= 0.70586E-03 Markov E=    -399.4675596     t=   192203.4
Qu      49339 E=     -399.4674769973 steps=  387 RMS= 0.99796E-03 Markov E=    -399.4675795     t=   192204.5
Qu      49340 E=     -399.4675980072 steps=  481 RMS= 0.92258E-03 Markov E=    -399.4674770     t=   192206.2
Qu      49341 E=     -399.4675742130 steps=  597 RMS= 0.96507E-03 Markov E=    -399.4675980     t=   192208.4
Qu      49342 E=     -395.8784494695 steps=  571 RMS= 0.86354E-03 Markov E=    -399.4675742     t=   192210.6
Qu      49343 E=     -396.6414920172 steps=  566 RMS= 0.97797E-03 Markov E=    -399.4675742     t=   192212.6
Qu      49344 E=     -389.5472649146 steps=  828 RMS= 0.84366E-03 Markov E=    -399.4675742     t=   192216.1
Qu      49345 E=     -397.7434553606 steps=  664 RMS= 0.70754E-03 Markov E=    -399.4675742     t=   192218.9
Qu      49346 E=     -397.8304308451 steps=  447 RMS= 0.98357E-03 Markov E=    -399.4675742     t=   192220.3
Qu      49347 E=     -396.7988977587 steps=  679 RMS= 0.89437E-03 Markov E=    -399.4675742     t=   192223.0
Qu      49348 E=     -399.6397273099 steps=  588 RMS= 0.93121E-03 Markov E=    -399.4675742     t=   192225.2
Qu      49349 E=     -394.3577484895 steps=  480 RMS= 0.90237E-03 Markov E=    -399.6397273     t=   192226.9
Qu      49350 E=     -399.6396679953 steps=  363 RMS= 0.94877E-03 Markov E=    -399.6397273     t=   192228.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      49351 E=     -394.7243394742 steps=  741 RMS= 0.85559E-03 Markov E=    -399.6396680     t=   192231.1
Qu      49352 E=     -394.4330916772 steps=  364 RMS= 0.86257E-03 Markov E=    -399.6396680     t=   192232.2
Qu      49353 E=     -381.0321048190 steps=  643 RMS= 0.77860E-03 Markov E=    -399.6396680     t=   192234.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49354  did not converge
Qu      49354 E=   432077.0737312781 steps= 6507 RMS= 0.50463E-02 Markov E=    -399.6396680     t=   192271.1
Qu      49355 E=     -399.6398882327 steps=  627 RMS= 0.87042E-03 Markov E=    -399.6396680     t=   192273.6
Qu      49356 E=     -399.6397164992 steps=  408 RMS= 0.92682E-03 Markov E=    -399.6398882     t=   192274.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49357  did not converge
Qu      49357 E=  4181108.9985756500 steps= 8307 RMS= 0.99669E-01 Markov E=    -399.6397165     t=   192322.4
Qu      49358 E=     -394.0164708350 steps=  920 RMS= 0.93178E-03 Markov E=    -399.6397165     t=   192326.4
Qu      49359 E=     -399.6397424434 steps=  460 RMS= 0.79833E-03 Markov E=    -399.6397165     t=   192327.9
Qu      49360 E=     -391.2306438405 steps=  524 RMS= 0.96283E-03 Markov E=    -399.6397424     t=   192329.8
Qu      49361 E=     -399.4829108797 steps=  542 RMS= 0.81930E-03 Markov E=    -399.6397424     t=   192331.7
Qu      49362 E=     -401.5173871851 steps=  592 RMS= 0.91369E-03 Markov E=    -399.4829109     t=   192334.0
Qu      49363 E=     -393.3415249822 steps=  482 RMS= 0.97292E-03 Markov E=    -401.5173872     t=   192335.6
Qu      49364 E=     -391.6926458245 steps=  599 RMS= 0.97299E-03 Markov E=    -401.5173872     t=   192337.9
Qu      49365 E=     -395.8796158056 steps=  639 RMS= 0.95930E-03 Markov E=    -401.5173872     t=   192340.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49366  did not converge
Qu      49366 E=  1734960.1342097090 steps= 4965 RMS= 0.47122E-01 Markov E=    -401.5173872     t=   192368.0
Qu      49367 E=     -400.0813529145 steps=  862 RMS= 0.80004E-03 Markov E=    -401.5173872     t=   192371.8
Qu      49368 E=     -400.0813488993 steps=  467 RMS= 0.97705E-03 Markov E=    -401.5173872     t=   192373.4
Qu      49369 E=     -396.5667145558 steps=  846 RMS= 0.80934E-03 Markov E=    -401.5173872     t=   192377.1
Qu      49370 E=     -400.4757647567 steps=  416 RMS= 0.98959E-03 Markov E=    -401.5173872     t=   192378.4
Qu      49371 E=     -398.4534964180 steps=  493 RMS= 0.79578E-03 Markov E=    -400.4757648     t=   192380.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49372  did not converge
Qu      49372 E=   407362.8635269375 steps= 5696 RMS= 0.68753E-02 Markov E=    -400.4757648     t=   192412.5
Qu      49373 E=     -395.6992547566 steps=  725 RMS= 0.58379E-03 Markov E=    -400.4757648     t=   192415.5
Qu      49374 E=     -393.8339300964 steps=  602 RMS= 0.89970E-03 Markov E=    -400.4757648     t=   192417.8
Qu      49375 E=     -397.8478457599 steps=  840 RMS= 0.84393E-03 Markov E=    -400.4757648     t=   192421.4
Qu      49376 E=     -393.5592953962 steps=  568 RMS= 0.92345E-03 Markov E=    -397.8478458     t=   192423.5
Qu      49377 E=     3279.7285530137 steps=  635 RMS= 0.87428E-03 Markov E=    -397.8478458     t=   192426.1
Qu      49378 E=     -399.2315804692 steps=  469 RMS= 0.67999E-03 Markov E=    -397.8478458     t=   192427.6
Qu      49379 E=     -399.2315741859 steps=  387 RMS= 0.87461E-03 Markov E=    -399.2315805     t=   192428.8
Qu      49380 E=     -398.4535186338 steps= 1106 RMS= 0.93407E-03 Markov E=    -399.2315742     t=   192433.9
Qu      49381 E=     -393.2680956940 steps=  771 RMS= 0.72451E-03 Markov E=    -398.4535186     t=   192437.1
Qu      49382 E=     -398.4534783936 steps=  389 RMS= 0.99759E-03 Markov E=    -398.4535186     t=   192438.2
Qu      49383 E=     -398.4535239808 steps=  504 RMS= 0.94678E-03 Markov E=    -398.4534784     t=   192439.9
Qu      49384 E=     -399.8117407246 steps=  981 RMS= 0.80004E-03 Markov E=    -398.4535240     t=   192444.3
Qu      49385 E=     -396.5022877483 steps=  462 RMS= 0.88299E-03 Markov E=    -399.8117407     t=   192445.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49386  did not converge
Qu      49386 E=   407362.8701292865 steps= 4587 RMS= 0.93406E-02 Markov E=    -399.8117407     t=   192471.4
WARNING - Quench   49387  did not converge
Qu      49387 E=   919923.3025567903 steps=10000 RMS= 0.77638     Markov E=    -399.8117407     t=   192527.8
Qu      49388 E=     -399.8117153005 steps=  394 RMS= 0.80678E-03 Markov E=    -399.8117407     t=   192529.0
Qu      49389 E=     -393.8940087648 steps=  495 RMS= 0.94711E-03 Markov E=    -399.8117153     t=   192530.7
Qu      49390 E=     -392.0450707187 steps=  422 RMS= 0.89083E-03 Markov E=    -399.8117153     t=   192532.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49391  did not converge
Qu      49391 E=   407362.8697084922 steps= 7555 RMS= 0.31366E-02 Markov E=    -399.8117153     t=   192575.1
Qu      49392 E=     -399.8116780034 steps=  400 RMS= 0.99172E-03 Markov E=    -399.8117153     t=   192576.3
Qu      49393 E=     -390.4390479809 steps=  782 RMS= 0.69790E-03 Markov E=    -399.8116780     t=   192579.6
Qu      49394 E=     -395.6979006263 steps=  360 RMS= 0.79740E-03 Markov E=    -399.8116780     t=   192580.6
Qu      49395 E=     -387.6838976578 steps=  621 RMS= 0.94297E-03 Markov E=    -399.8116780     t=   192582.9
Qu      49396 E=     -399.8117350026 steps=  696 RMS= 0.74920E-03 Markov E=    -399.8116780     t=   192585.7
Qu      49397 E=     -386.6515313246 steps=  754 RMS= 0.75842E-03 Markov E=    -399.8117350     t=   192588.8
Qu      49398 E=     -396.0207622880 steps=  633 RMS= 0.93856E-03 Markov E=    -399.8117350     t=   192591.2
Qu      49399 E=     -400.7043067597 steps=  617 RMS= 0.85314E-03 Markov E=    -399.8117350     t=   192593.6
Qu      49400 E=     -393.8939760689 steps=  576 RMS= 0.96474E-03 Markov E=    -400.7043068     t=   192595.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      49401 E=     -400.7042786397 steps=  522 RMS= 0.83182E-03 Markov E=    -400.7043068     t=   192597.7
Qu      49402 E=     -400.7043194004 steps=  700 RMS= 0.66705E-03 Markov E=    -400.7042786     t=   192600.5
Qu      49403 E=     -389.5553192585 steps=  554 RMS= 0.94194E-03 Markov E=    -400.7043194     t=   192602.5
Qu      49404 E=     -400.7042837929 steps=  381 RMS= 0.93093E-03 Markov E=    -400.7043194     t=   192603.7
Qu      49405 E=     -399.8117144355 steps=  402 RMS= 0.97294E-03 Markov E=    -400.7042838     t=   192604.9
Qu      49406 E=     -387.7078506587 steps=  820 RMS= 0.78032E-03 Markov E=    -399.8117144     t=   192608.4
Qu      49407 E=     -396.5124059648 steps=  650 RMS= 0.93808E-03 Markov E=    -399.8117144     t=   192611.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49408  did not converge
Qu      49408 E=   418586.7447222228 steps= 7887 RMS= 0.63376E-02 Markov E=    -399.8117144     t=   192655.3
Qu      49409 E=     -399.8117083174 steps=  399 RMS= 0.93782E-03 Markov E=    -399.8117144     t=   192656.5
Qu      49410 E=     -399.8117258262 steps=  568 RMS= 0.82607E-03 Markov E=    -399.8117083     t=   192658.6
Qu      49411 E=     -392.4813682369 steps=  444 RMS= 0.99759E-03 Markov E=    -399.8117258     t=   192660.0
Qu      49412 E=     -400.7043190501 steps=  430 RMS= 0.82717E-03 Markov E=    -399.8117258     t=   192661.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49413  did not converge
Qu      49413 E=     6793.5542710529 steps=  994 RMS= 0.10923E-01 Markov E=    -400.7043191     t=   192665.9
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      49414 E=     -384.9001777823 steps=  817 RMS= 0.90445E-03 Markov E=    -400.7043191     t=   192669.2
Qu      49415 E=     -399.8117123035 steps=  646 RMS= 0.99555E-03 Markov E=    -400.7043191     t=   192671.8
Qu      49416 E=     -399.8116629211 steps=  368 RMS= 0.91529E-03 Markov E=    -399.8117123     t=   192672.9
Qu      49417 E=     -400.7043061765 steps=  423 RMS= 0.97960E-03 Markov E=    -399.8116629     t=   192674.2
Qu      49418 E=     -398.4998827322 steps=  666 RMS= 0.82381E-03 Markov E=    -400.7043062     t=   192676.9
Qu      49419 E=     -396.4398075298 steps=  351 RMS= 0.95294E-03 Markov E=    -400.7043062     t=   192677.9
Qu      49420 E=     -400.7042540270 steps=  303 RMS= 0.92346E-03 Markov E=    -400.7043062     t=   192678.7
Qu      49421 E=     -364.9720445934 steps=  832 RMS= 0.95669E-03 Markov E=    -400.7042540     t=   192682.3
Qu      49422 E=     -396.5406505966 steps=  516 RMS= 0.93509E-03 Markov E=    -400.7042540     t=   192684.1
Qu      49423 E=     -400.7693639338 steps=  667 RMS= 0.98237E-03 Markov E=    -400.7042540     t=   192686.8
Qu      49424 E=     -399.6091678861 steps=  442 RMS= 0.95204E-03 Markov E=    -400.7693639     t=   192688.2
Qu      49425 E=     -389.0608286661 steps=  514 RMS= 0.95628E-03 Markov E=    -399.6091679     t=   192690.0
Qu      49426 E=     3289.1080110938 steps=  867 RMS= 0.90493E-03 Markov E=    -399.6091679     t=   192693.8
Qu      49427 E=     -393.6127277694 steps=  586 RMS= 0.86960E-03 Markov E=    -399.6091679     t=   192696.0
Qu      49428 E=     -393.6127305193 steps=  471 RMS= 0.97040E-03 Markov E=    -399.6091679     t=   192697.6
Qu      49429 E=     -391.2529693778 steps=  665 RMS= 0.96404E-03 Markov E=    -399.6091679     t=   192700.3
Qu      49430 E=     -386.5805507744 steps=  873 RMS= 0.93384E-03 Markov E=    -399.6091679     t=   192704.1
Qu      49431 E=     -395.5824006840 steps=  364 RMS= 0.89404E-03 Markov E=    -399.6091679     t=   192705.2
Qu      49432 E=     -374.2868557219 steps=  718 RMS= 0.75349E-03 Markov E=    -395.5824007     t=   192708.1
Qu      49433 E=     -382.6605748095 steps=  491 RMS= 0.96002E-03 Markov E=    -395.5824007     t=   192709.8
Qu      49434 E=     -396.2662908629 steps=  715 RMS= 0.88016E-03 Markov E=    -395.5824007     t=   192712.7
Qu      49435 E=     -395.5130042848 steps=  790 RMS= 0.74379E-03 Markov E=    -396.2662909     t=   192716.1
Qu      49436 E=     -396.9450075695 steps=  391 RMS= 0.89622E-03 Markov E=    -396.2662909     t=   192717.3
Qu      49437 E=     -391.7523476229 steps=  880 RMS= 0.97818E-03 Markov E=    -396.9450076     t=   192721.1
Qu      49438 E=     -397.2016135569 steps=  433 RMS= 0.90782E-03 Markov E=    -396.9450076     t=   192722.5
Qu      49439 E=     -383.3710079911 steps=  458 RMS= 0.99630E-03 Markov E=    -397.2016136     t=   192724.0
Qu      49440 E=     -390.5472178938 steps=  674 RMS= 0.98177E-03 Markov E=    -397.2016136     t=   192726.7
Qu      49441 E=     -387.4472861314 steps=  399 RMS= 0.97352E-03 Markov E=    -397.2016136     t=   192727.9
Qu      49442 E=     -389.3579193957 steps=  672 RMS= 0.84068E-03 Markov E=    -397.2016136     t=   192730.6
Qu      49443 E=     -391.8745357901 steps=  338 RMS= 0.94223E-03 Markov E=    -397.2016136     t=   192731.6
Qu      49444 E=     -391.0239514881 steps=  452 RMS= 0.89336E-03 Markov E=    -391.8745358     t=   192733.1
Qu      49445 E=     -395.4123182147 steps= 1017 RMS= 0.82437E-03 Markov E=    -391.0239515     t=   192737.5
Qu      49446 E=     -392.3476643479 steps=  469 RMS= 0.67688E-03 Markov E=    -395.4123182     t=   192739.1
Qu      49447 E=     -391.6877592473 steps=  478 RMS= 0.77013E-03 Markov E=    -392.3476643     t=   192740.7
Qu      49448 E=     -396.0000043398 steps=  647 RMS= 0.98791E-03 Markov E=    -391.6877592     t=   192743.2
Qu      49449 E=     -396.0178364026 steps=  398 RMS= 0.94851E-03 Markov E=    -396.0000043     t=   192744.5
Qu      49450 E=     -396.0178289610 steps=  601 RMS= 0.98082E-03 Markov E=    -396.0178364     t=   192746.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      49451 E=     -391.8656269733 steps=  473 RMS= 0.87801E-03 Markov E=    -396.0178290     t=   192748.3
Qu      49452 E=     -382.2347120847 steps=  828 RMS= 0.62023E-03 Markov E=    -396.0178290     t=   192751.8
Qu      49453 E=     -386.2972842544 steps=  651 RMS= 0.76415E-03 Markov E=    -396.0178290     t=   192754.2
Qu      49454 E=     -395.8475279325 steps=  317 RMS= 0.90142E-03 Markov E=    -396.0178290     t=   192755.1
Qu      49455 E=     2094.6366927014 steps=  567 RMS= 0.96666E-03 Markov E=    -396.0178290     t=   192757.2
Qu      49456 E=     -391.5941955923 steps=  479 RMS= 0.88309E-03 Markov E=    -396.0178290     t=   192758.8
Qu      49457 E=     -391.2516958615 steps=  880 RMS= 0.96195E-03 Markov E=    -396.0178290     t=   192762.6
Qu      49458 E=     -378.1969595172 steps=  875 RMS= 0.78204E-03 Markov E=    -396.0178290     t=   192766.3
Qu      49459 E=     -396.0178110649 steps=  595 RMS= 0.93092E-03 Markov E=    -396.0178290     t=   192768.6
Qu      49460 E=     -395.1508050643 steps=  814 RMS= 0.58040E-03 Markov E=    -396.0178111     t=   192772.0
Qu      49461 E=     -396.0178314412 steps=  413 RMS= 0.84663E-03 Markov E=    -396.0178111     t=   192773.3
Qu      49462 E=     -398.2848913368 steps=  456 RMS= 0.91094E-03 Markov E=    -396.0178314     t=   192774.7
Qu      49463 E=     2097.2602172733 steps=  631 RMS= 0.98538E-03 Markov E=    -398.2848913     t=   192777.2
Qu      49464 E=     -392.9432843582 steps=  378 RMS= 0.92258E-03 Markov E=    -398.2848913     t=   192778.3
Qu      49465 E=     -398.2848494813 steps=  492 RMS= 0.92388E-03 Markov E=    -398.2848913     t=   192779.9
Qu      49466 E=     -398.2848492769 steps=  873 RMS= 0.89992E-03 Markov E=    -398.2848495     t=   192783.8
Qu      49467 E=     -373.8128840413 steps=  888 RMS= 0.74918E-03 Markov E=    -398.2848493     t=   192787.4
Qu      49468 E=     -398.2848656121 steps=  744 RMS= 0.97683E-03 Markov E=    -398.2848493     t=   192790.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49469  did not converge
Qu      49469 E=   401913.6619677303 steps= 5651 RMS= 0.54885E-02 Markov E=    -398.2848656     t=   192822.0
Qu      49470 E=     -396.0178091835 steps=  386 RMS= 0.90397E-03 Markov E=    -398.2848656     t=   192823.2
Qu      49471 E=     -395.8475227160 steps=  330 RMS= 0.87630E-03 Markov E=    -396.0178092     t=   192824.1
Qu      49472 E=     2098.8608159031 steps=  612 RMS= 0.74540E-03 Markov E=    -395.8475227     t=   192826.5
Qu      49473 E=     -398.2848515998 steps=  517 RMS= 0.99384E-03 Markov E=    -395.8475227     t=   192828.4
Qu      49474 E=     -394.1426361017 steps=  497 RMS= 0.98326E-03 Markov E=    -398.2848516     t=   192830.1
Qu      49475 E=     -384.7526093206 steps=  815 RMS= 0.63414E-03 Markov E=    -398.2848516     t=   192833.5
Qu      49476 E=     -398.2848990466 steps=  965 RMS= 0.75613E-03 Markov E=    -398.2848516     t=   192837.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49477  did not converge
Qu      49477 E=   401913.6619857625 steps= 8017 RMS= 0.24478E-02 Markov E=    -398.2848990     t=   192883.5
Qu      49478 E=     -391.0840252944 steps=  644 RMS= 0.92152E-03 Markov E=    -398.2848990     t=   192886.0
Qu      49479 E=     -398.2848918032 steps=  592 RMS= 0.92794E-03 Markov E=    -398.2848990     t=   192888.3
Qu      49480 E=     -387.0117803372 steps=  678 RMS= 0.97013E-03 Markov E=    -398.2848918     t=   192891.0
Qu      49481 E=     -388.9025719566 steps=  961 RMS= 0.88630E-03 Markov E=    -398.2848918     t=   192895.1
Qu      49482 E=     -398.2848353894 steps=  484 RMS= 0.91977E-03 Markov E=    -398.2848918     t=   192896.8
Qu      49483 E=     -388.5189299775 steps=  760 RMS= 0.79037E-03 Markov E=    -398.2848354     t=   192899.9
Qu      49484 E=     -396.0631546239 steps=  602 RMS= 0.84921E-03 Markov E=    -398.2848354     t=   192902.2
Qu      49485 E=     -390.8500286163 steps=  877 RMS= 0.41022E-03 Markov E=    -396.0631546     t=   192905.9
Qu      49486 E=     -396.0177984685 steps=  363 RMS= 0.93233E-03 Markov E=    -396.0631546     t=   192906.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49487  did not converge
Qu      49487 E=     -385.2071764968 steps=  994 RMS=  1.8347     Markov E=    -396.0177985     t=   192911.4
Qu      49488 E=     -384.6362808603 steps=  828 RMS= 0.97751E-03 Markov E=    -396.0177985     t=   192915.0
Qu      49489 E=     -395.5287674382 steps=  631 RMS= 0.87707E-03 Markov E=    -396.0177985     t=   192917.3
Qu      49490 E=     -398.2848902526 steps=  594 RMS= 0.89324E-03 Markov E=    -396.0177985     t=   192919.6
Qu      49491 E=     -398.2848650775 steps=  485 RMS= 0.77103E-03 Markov E=    -398.2848903     t=   192921.2
Qu      49492 E=     -400.7591931605 steps=  601 RMS= 0.90326E-03 Markov E=    -398.2848651     t=   192923.5
Qu      49493 E=     -378.0364620057 steps=  577 RMS= 0.87436E-03 Markov E=    -400.7591932     t=   192925.7
Qu      49494 E=     -400.7292717217 steps=  365 RMS= 0.98484E-03 Markov E=    -400.7591932     t=   192926.7
Qu      49495 E=     -395.0902450170 steps=  683 RMS= 0.62578E-03 Markov E=    -400.7292717     t=   192929.5
Qu      49496 E=     -383.8451447589 steps=  728 RMS= 0.66384E-03 Markov E=    -400.7292717     t=   192932.5
Qu      49497 E=     -383.9454714714 steps=  735 RMS= 0.85425E-03 Markov E=    -400.7292717     t=   192935.6
Qu      49498 E=     -382.1890208570 steps=  622 RMS= 0.79573E-03 Markov E=    -400.7292717     t=   192937.9
Qu      49499 E=     -400.7292836367 steps=  318 RMS= 0.91197E-03 Markov E=    -400.7292717     t=   192938.8
Qu      49500 E=     -400.0355369706 steps=  438 RMS= 0.85709E-03 Markov E=    -400.7292836     t=   192940.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      49501 E=     -400.3827261144 steps=  757 RMS= 0.98152E-03 Markov E=    -400.0355370     t=   192943.5
Qu      49502 E=     -386.3821748197 steps=  780 RMS= 0.92471E-03 Markov E=    -400.3827261     t=   192946.9
Qu      49503 E=     -398.7379144320 steps=  965 RMS= 0.82232E-03 Markov E=    -400.3827261     t=   192951.3
Qu      49504 E=     -400.3827649073 steps=  417 RMS= 0.97844E-03 Markov E=    -400.3827261     t=   192952.6
Qu      49505 E=     -397.3100114380 steps=  709 RMS= 0.90106E-03 Markov E=    -400.3827649     t=   192955.5
Qu      49506 E=     -398.7193295054 steps=  554 RMS= 0.96547E-03 Markov E=    -400.3827649     t=   192957.5
Qu      49507 E=     -391.0282485245 steps=  642 RMS= 0.55933E-03 Markov E=    -400.3827649     t=   192960.1
Qu      49508 E=     -398.5795194627 steps=  747 RMS= 0.61959E-03 Markov E=    -400.3827649     t=   192963.2
Qu      49509 E=     -396.7872523477 steps=  479 RMS= 0.87804E-03 Markov E=    -400.3827649     t=   192964.9
Qu      49510 E=     -366.3090867370 steps=  823 RMS= 0.90882E-03 Markov E=    -400.3827649     t=   192968.4
Qu      49511 E=     -379.3066912271 steps=  620 RMS= 0.85780E-03 Markov E=    -400.3827649     t=   192970.8
WARNING - Quench   49512  did not converge
Qu      49512 E=   940248.7791420351 steps=10000 RMS=  3.0599     Markov E=    -400.3827649     t=   193028.3
Qu      49513 E=     -388.6124320536 steps=  453 RMS= 0.98553E-03 Markov E=    -400.3827649     t=   193029.7
Qu      49514 E=     -398.5865086155 steps=  613 RMS= 0.97437E-03 Markov E=    -400.3827649     t=   193032.1
Qu      49515 E=     -360.1376036201 steps=  698 RMS= 0.64225E-03 Markov E=    -400.3827649     t=   193034.8
Qu      49516 E=     -400.3827798215 steps=  631 RMS= 0.99772E-03 Markov E=    -400.3827649     t=   193037.3
Qu      49517 E=     -391.8229336346 steps=  704 RMS= 0.83154E-03 Markov E=    -400.3827798     t=   193040.2
Qu      49518 E=     -387.9400157662 steps=  724 RMS= 0.71072E-03 Markov E=    -400.3827798     t=   193043.2
Qu      49519 E=     -378.1540582566 steps=  518 RMS= 0.86159E-03 Markov E=    -400.3827798     t=   193045.0
Qu      49520 E=     -393.8956877082 steps= 1097 RMS= 0.98751E-03 Markov E=    -400.3827798     t=   193050.1
Qu      49521 E=     2923.7453716095 steps=  784 RMS= 0.74889E-03 Markov E=    -400.3827798     t=   193053.4
Qu      49522 E=     -400.3827598581 steps=  420 RMS= 0.98494E-03 Markov E=    -400.3827798     t=   193054.7
WARNING - Quench   49523  did not converge
Qu      49523 E=   971356.9307118468 steps=10000 RMS=  2.3298     Markov E=    -400.3827599     t=   193109.7
Qu      49524 E=     -385.3096513113 steps=  477 RMS= 0.86792E-03 Markov E=    -400.3827599     t=   193111.4
Qu      49525 E=     -398.5792751360 steps=  525 RMS= 0.83530E-03 Markov E=    -400.3827599     t=   193113.3
Qu      49526 E=     -395.1267136253 steps=  439 RMS= 0.97948E-03 Markov E=    -400.3827599     t=   193114.7
Qu      49527 E=     6948.4864434742 steps=  972 RMS= 0.86089E-03 Markov E=    -400.3827599     t=   193119.0
Qu      49528 E=     -398.5792495834 steps=  770 RMS= 0.76649E-03 Markov E=    -400.3827599     t=   193122.2
Qu      49529 E=     -396.1797247654 steps=  412 RMS= 0.66256E-03 Markov E=    -400.3827599     t=   193123.6
Qu      49530 E=     -396.1797048731 steps=  357 RMS= 0.79894E-03 Markov E=    -400.3827599     t=   193124.6
Qu      49531 E=     -396.1796765288 steps=  271 RMS= 0.96366E-03 Markov E=    -396.1797049     t=   193125.3
Qu      49532 E=     -393.0187563540 steps=  579 RMS= 0.94747E-03 Markov E=    -396.1796765     t=   193127.5
Qu      49533 E=     -389.7168934168 steps=  511 RMS= 0.66008E-03 Markov E=    -396.1796765     t=   193129.3
Qu      49534 E=     -396.8227211172 steps=  668 RMS= 0.90077E-03 Markov E=    -396.1796765     t=   193132.0
Qu      49535 E=     -397.7300036826 steps=  867 RMS= 0.77875E-03 Markov E=    -396.8227211     t=   193135.9
Qu      49536 E=     -390.1179291652 steps=  734 RMS= 0.89232E-03 Markov E=    -397.7300037     t=   193138.9
Qu      49537 E=     -382.9005593505 steps=  805 RMS= 0.83591E-03 Markov E=    -397.7300037     t=   193142.3
Qu      49538 E=     -388.5670643603 steps=  748 RMS= 0.93941E-03 Markov E=    -397.7300037     t=   193145.3
Qu      49539 E=     -399.8870114699 steps=  801 RMS= 0.99148E-03 Markov E=    -397.7300037     t=   193148.7
Qu      49540 E=     -398.6994138451 steps=  490 RMS= 0.93486E-03 Markov E=    -399.8870115     t=   193150.4
Qu      49541 E=     -397.5349711981 steps=  334 RMS= 0.77598E-03 Markov E=    -399.8870115     t=   193151.4
Qu      49542 E=     -396.5226075323 steps=  697 RMS= 0.89382E-03 Markov E=    -399.8870115     t=   193154.3
Qu      49543 E=     -390.6432293396 steps=  874 RMS= 0.55395E-03 Markov E=    -399.8870115     t=   193158.1
Qu      49544 E=     -379.5733971042 steps=  506 RMS= 0.92134E-03 Markov E=    -399.8870115     t=   193159.8
Qu      49545 E=     -399.7033921071 steps=  401 RMS= 0.92323E-03 Markov E=    -399.8870115     t=   193161.1
Qu      49546 E=     -371.8178247554 steps=  683 RMS= 0.91695E-03 Markov E=    -399.7033921     t=   193163.8
Qu      49547 E=     -386.1567087053 steps=  619 RMS= 0.73671E-03 Markov E=    -399.7033921     t=   193166.2
Qu      49548 E=     -394.9319380871 steps=  672 RMS= 0.90145E-03 Markov E=    -399.7033921     t=   193168.8
Qu      49549 E=     -389.7010474187 steps=  460 RMS= 0.98646E-03 Markov E=    -399.7033921     t=   193170.3
Qu      49550 E=     -392.2764122836 steps=  631 RMS= 0.87332E-03 Markov E=    -399.7033921     t=   193172.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      49551 E=     -399.7034004408 steps=  360 RMS= 0.87068E-03 Markov E=    -399.7033921     t=   193173.9
Qu      49552 E=     -399.7034025920 steps=  558 RMS= 0.97224E-03 Markov E=    -399.7034004     t=   193175.9
Qu      49553 E=     -394.9093438684 steps=  737 RMS= 0.87747E-03 Markov E=    -399.7034026     t=   193178.9
Qu      49554 E=     -399.7033942666 steps=  648 RMS= 0.91935E-03 Markov E=    -399.7034026     t=   193181.4
Qu      49555 E=     -399.7034005428 steps=  363 RMS= 0.85965E-03 Markov E=    -399.7033943     t=   193182.5
Qu      49556 E=     -393.6692451467 steps=  725 RMS= 0.73765E-03 Markov E=    -399.7034005     t=   193185.4
Qu      49557 E=     -394.1173609534 steps=  490 RMS= 0.97492E-03 Markov E=    -399.7034005     t=   193187.1
Qu      49558 E=     -398.7001600505 steps=  591 RMS= 0.95537E-03 Markov E=    -399.7034005     t=   193189.3
Qu      49559 E=     -399.7033835808 steps=  409 RMS= 0.97699E-03 Markov E=    -399.7034005     t=   193190.6
Qu      49560 E=     -385.6653877923 steps=  720 RMS= 0.85887E-03 Markov E=    -399.7033836     t=   193193.6
Qu      49561 E=     -399.7033988769 steps=  399 RMS= 0.89097E-03 Markov E=    -399.7033836     t=   193194.8
Qu      49562 E=     -399.7033182395 steps=  338 RMS= 0.97848E-03 Markov E=    -399.7033989     t=   193195.8
Qu      49563 E=     -399.7033679084 steps=  362 RMS= 0.96710E-03 Markov E=    -399.7033182     t=   193196.8
Qu      49564 E=     -389.6819292747 steps=  757 RMS= 0.83845E-03 Markov E=    -399.7033679     t=   193200.0
Qu      49565 E=     -386.2249725242 steps=  545 RMS= 0.90078E-03 Markov E=    -399.7033679     t=   193202.0
Qu      49566 E=     -392.2763953237 steps=  409 RMS= 0.95699E-03 Markov E=    -399.7033679     t=   193203.3
Qu      49567 E=     -393.6692569425 steps=  622 RMS= 0.68054E-03 Markov E=    -399.7033679     t=   193205.7
Qu      49568 E=     -370.1996889410 steps=  783 RMS= 0.87593E-03 Markov E=    -399.7033679     t=   193208.9
Qu      49569 E=     -387.2509036804 steps=  547 RMS= 0.74837E-03 Markov E=    -399.7033679     t=   193210.9
Qu      49570 E=     -395.6248202439 steps=  460 RMS= 0.58022E-03 Markov E=    -399.7033679     t=   193212.4
Qu      49571 E=     -397.5349618586 steps=  351 RMS= 0.95115E-03 Markov E=    -399.7033679     t=   193213.4
Qu      49572 E=     -399.7033933054 steps=  410 RMS= 0.78003E-03 Markov E=    -399.7033679     t=   193214.7
Qu      49573 E=     -394.8921960198 steps=  753 RMS= 0.88595E-03 Markov E=    -399.7033933     t=   193217.8
Qu      49574 E=     -384.4115700155 steps=  687 RMS= 0.87254E-03 Markov E=    -399.7033933     t=   193220.4
Qu      49575 E=     -391.8492761098 steps=  454 RMS= 0.86962E-03 Markov E=    -399.7033933     t=   193221.8
Qu      49576 E=     -374.6018942157 steps=  933 RMS= 0.81335E-03 Markov E=    -399.7033933     t=   193225.9
Qu      49577 E=     -399.7033807890 steps=  663 RMS= 0.84160E-03 Markov E=    -399.7033933     t=   193228.5
Qu      49578 E=     -399.7033392528 steps=  411 RMS= 0.97355E-03 Markov E=    -399.7033808     t=   193229.8
Qu      49579 E=     -380.6140370536 steps=  968 RMS= 0.80677E-03 Markov E=    -399.7033393     t=   193234.1
Qu      49580 E=     -392.7846210211 steps=  405 RMS= 0.88205E-03 Markov E=    -399.7033393     t=   193235.4
Qu      49581 E=     -399.7033949162 steps=  389 RMS= 0.87790E-03 Markov E=    -399.7033393     t=   193236.5
Qu      49582 E=     -399.7033650512 steps=  347 RMS= 0.92261E-03 Markov E=    -399.7033949     t=   193237.5
Qu      49583 E=     -394.8818514227 steps=  636 RMS= 0.81070E-03 Markov E=    -399.7033651     t=   193240.1
Qu      49584 E=     -394.8818697595 steps=  555 RMS= 0.82448E-03 Markov E=    -399.7033651     t=   193242.1
Qu      49585 E=     -395.0149015961 steps=  666 RMS= 0.66588E-03 Markov E=    -399.7033651     t=   193244.8
Qu      49586 E=     -390.6864918252 steps=  640 RMS= 0.76716E-03 Markov E=    -399.7033651     t=   193247.3
Qu      49587 E=     -391.8492557481 steps=  455 RMS= 0.93686E-03 Markov E=    -399.7033651     t=   193248.8
Qu      49588 E=     -394.9328825385 steps=  756 RMS= 0.77909E-03 Markov E=    -399.7033651     t=   193251.9
Qu      49589 E=     -397.5982832935 steps=  608 RMS= 0.77394E-03 Markov E=    -399.7033651     t=   193254.3
Qu      49590 E=     -389.5857739075 steps=  425 RMS= 0.89517E-03 Markov E=    -397.5982833     t=   193255.6
Qu      49591 E=     -394.4172263301 steps= 1373 RMS= 0.86429E-03 Markov E=    -397.5982833     t=   193262.2
Qu      49592 E=     -397.5349660258 steps=  381 RMS= 0.93330E-03 Markov E=    -397.5982833     t=   193263.4
Qu      49593 E=     -380.4745258208 steps=  670 RMS= 0.74574E-03 Markov E=    -397.5349660     t=   193266.1
Qu      49594 E=     -379.0492647177 steps=  756 RMS= 0.93350E-03 Markov E=    -397.5349660     t=   193269.1
Qu      49595 E=     -397.5349656286 steps=  329 RMS= 0.95124E-03 Markov E=    -397.5349660     t=   193270.1
Qu      49596 E=     -396.0734837569 steps=  798 RMS= 0.88880E-03 Markov E=    -397.5349656     t=   193273.5
Qu      49597 E=     -397.5983127905 steps=  539 RMS= 0.95866E-03 Markov E=    -397.5349656     t=   193275.5
Qu      49598 E=     -399.7034086273 steps=  725 RMS= 0.87301E-03 Markov E=    -397.5983128     t=   193278.7
Qu      49599 E=     2105.7267092735 steps=  871 RMS= 0.86336E-03 Markov E=    -399.7034086     t=   193282.6
Qu      49600 E=     3322.6147948547 steps=  581 RMS= 0.88187E-03 Markov E=    -399.7034086     t=   193284.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      49601 E=     -397.5349195256 steps=  338 RMS= 0.91366E-03 Markov E=    -399.7034086     t=   193285.8
Qu      49602 E=     -389.6824223560 steps=  592 RMS= 0.85797E-03 Markov E=    -399.7034086     t=   193288.1
Qu      49603 E=     -396.5225988364 steps=  688 RMS= 0.88610E-03 Markov E=    -399.7034086     t=   193290.9
Qu      49604 E=     -394.8455749858 steps=  785 RMS= 0.89034E-03 Markov E=    -399.7034086     t=   193294.3
Qu      49605 E=     -394.4540905993 steps=  683 RMS= 0.97700E-03 Markov E=    -399.7034086     t=   193296.9
Qu      49606 E=     -394.8817909469 steps=  562 RMS= 0.92979E-03 Markov E=    -399.7034086     t=   193299.0
Qu      49607 E=     -388.3963010008 steps=  821 RMS= 0.84959E-03 Markov E=    -399.7034086     t=   193302.5
Qu      49608 E=     -394.8818502437 steps=  630 RMS= 0.98355E-03 Markov E=    -399.7034086     t=   193305.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49609  did not converge
Qu      49609 E=     -393.1630226482 steps=  996 RMS= 0.19359E+09 Markov E=    -399.7034086     t=   193309.4
Qu      49610 E=     -394.4628187668 steps=  755 RMS= 0.95746E-03 Markov E=    -399.7034086     t=   193312.5
Qu      49611 E=     -388.7596918616 steps= 1005 RMS= 0.88916E-03 Markov E=    -399.7034086     t=   193317.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49612  did not converge
Qu      49612 E=     -370.8764889555 steps=  991 RMS= 0.33407E-01 Markov E=    -399.7034086     t=   193321.8
Qu      49613 E=     -394.8069485055 steps=  611 RMS= 0.97150E-03 Markov E=    -399.7034086     t=   193324.2
Qu      49614 E=     -395.4247801207 steps=  472 RMS= 0.99943E-03 Markov E=    -394.8069485     t=   193325.8
Qu      49615 E=     2100.9503105809 steps=  627 RMS= 0.94217E-03 Markov E=    -395.4247801     t=   193328.2
Qu      49616 E=     -390.1475695876 steps=  854 RMS= 0.72226E-03 Markov E=    -395.4247801     t=   193332.0
Qu      49617 E=     -398.5795092790 steps=  691 RMS= 0.64371E-03 Markov E=    -395.4247801     t=   193334.9
Qu      49618 E=     -398.5795008553 steps=  467 RMS= 0.78883E-03 Markov E=    -398.5795093     t=   193336.5
Qu      49619 E=     -391.0848349353 steps=  753 RMS= 0.89066E-03 Markov E=    -398.5795009     t=   193339.6
Qu      49620 E=     -398.5795070719 steps=  463 RMS= 0.77002E-03 Markov E=    -398.5795009     t=   193341.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49621  did not converge
Qu      49621 E=   550081.1386312142 steps= 8312 RMS= 0.25417E-02 Markov E=    -398.5795071     t=   193388.3
Qu      49622 E=     -387.2295352792 steps=  518 RMS= 0.92258E-03 Markov E=    -398.5795071     t=   193390.1
Qu      49623 E=     -382.9054827493 steps=  866 RMS= 0.79590E-03 Markov E=    -398.5795071     t=   193393.8
Qu      49624 E=     -398.5794740317 steps=  417 RMS= 0.97053E-03 Markov E=    -398.5795071     t=   193395.2
Qu      49625 E=     -398.5794836547 steps=  382 RMS= 0.96282E-03 Markov E=    -398.5794740     t=   193396.3
Qu      49626 E=     -399.0523223182 steps=  518 RMS= 0.98157E-03 Markov E=    -398.5794837     t=   193398.2
Qu      49627 E=     -399.0523447335 steps=  538 RMS= 0.98555E-03 Markov E=    -399.0523223     t=   193400.1
Qu      49628 E=     -393.5610500974 steps=  500 RMS= 0.99437E-03 Markov E=    -399.0523447     t=   193401.8
Qu      49629 E=     -396.0922316702 steps=  589 RMS= 0.86895E-03 Markov E=    -399.0523447     t=   193404.1
Qu      49630 E=     -399.0523393746 steps=  444 RMS= 0.79712E-03 Markov E=    -399.0523447     t=   193405.5
Qu      49631 E=     -399.0698062412 steps=  655 RMS= 0.81045E-03 Markov E=    -399.0523394     t=   193408.1
Qu      49632 E=     -399.0522942962 steps=  383 RMS= 0.85245E-03 Markov E=    -399.0698062     t=   193409.2
Qu      49633 E=     -393.0260814578 steps=  369 RMS= 0.93658E-03 Markov E=    -399.0522943     t=   193410.3
Qu      49634 E=     -399.0523380776 steps=  436 RMS= 0.97351E-03 Markov E=    -399.0522943     t=   193411.7
Qu      49635 E=     -392.6653777616 steps=  833 RMS= 0.97656E-03 Markov E=    -399.0523381     t=   193415.4
Qu      49636 E=     -386.9234622823 steps=  638 RMS= 0.99289E-03 Markov E=    -399.0523381     t=   193417.8
Qu      49637 E=     -399.0523458363 steps=  815 RMS= 0.85494E-03 Markov E=    -399.0523381     t=   193421.3
Qu      49638 E=     -389.4094350792 steps=  722 RMS= 0.83730E-03 Markov E=    -399.0523458     t=   193424.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49639  did not converge
Qu      49639 E=     -391.6368491540 steps=  986 RMS= 0.39914E-01 Markov E=    -399.0523458     t=   193428.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49640  did not converge
Qu      49640 E=   401912.7907258099 steps= 6859 RMS= 0.41197E-02 Markov E=    -399.0523458     t=   193467.5
Qu      49641 E=     -399.0523477974 steps=  497 RMS= 0.87051E-03 Markov E=    -399.0523458     t=   193469.3
Qu      49642 E=     -399.0523188616 steps=  583 RMS= 0.88415E-03 Markov E=    -399.0523478     t=   193471.5
Qu      49643 E=     -399.0769791274 steps=  685 RMS= 0.87794E-03 Markov E=    -399.0523189     t=   193474.4
Qu      49644 E=     2094.5224101683 steps=  656 RMS= 0.96076E-03 Markov E=    -399.0769791     t=   193477.0
Qu      49645 E=     -392.5037256789 steps=  793 RMS= 0.52022E-03 Markov E=    -399.0769791     t=   193480.5
Qu      49646 E=     -399.0522902891 steps=  506 RMS= 0.98857E-03 Markov E=    -399.0769791     t=   193482.3
Qu      49647 E=     -399.0523455181 steps=  561 RMS= 0.94233E-03 Markov E=    -399.0522903     t=   193484.4
Qu      49648 E=     -399.0747594434 steps=  873 RMS= 0.88288E-03 Markov E=    -399.0523455     t=   193488.3
Qu      49649 E=     -393.6381469457 steps=  526 RMS= 0.89749E-03 Markov E=    -399.0747594     t=   193490.2
Qu      49650 E=     -399.0523290719 steps=  551 RMS= 0.94389E-03 Markov E=    -399.0747594     t=   193492.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      49651 E=     -380.4355896454 steps=  917 RMS= 0.63453E-03 Markov E=    -399.0523291     t=   193496.3
Qu      49652 E=     -399.0523266028 steps=  707 RMS= 0.95514E-03 Markov E=    -399.0523291     t=   193499.2
Qu      49653 E=     -395.5269633123 steps=  767 RMS= 0.95117E-03 Markov E=    -399.0523266     t=   193502.4
Qu      49654 E=     -399.0523482588 steps=  475 RMS= 0.90785E-03 Markov E=    -399.0523266     t=   193504.1
Qu      49655 E=     -399.0579314739 steps=  612 RMS= 0.99999E-03 Markov E=    -399.0523483     t=   193506.5
Qu      49656 E=     -388.5033800980 steps=  587 RMS= 0.91527E-03 Markov E=    -399.0579315     t=   193508.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49657  did not converge
Qu      49657 E=   557876.9383588064 steps= 4340 RMS= 0.12708E-01 Markov E=    -399.0579315     t=   193532.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49658  did not converge
Qu      49658 E=     -386.9897685017 steps=  976 RMS=  1.9699     Markov E=    -399.0579315     t=   193537.1
Qu      49659 E=     -399.0523501676 steps=  565 RMS= 0.95267E-03 Markov E=    -399.0579315     t=   193539.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49660  did not converge
Qu      49660 E=     2925.0406921789 steps=  992 RMS=  2.5514     Markov E=    -399.0523502     t=   193543.6
Qu      49661 E=     -399.0523244630 steps=  447 RMS= 0.82614E-03 Markov E=    -399.0523502     t=   193545.0
Qu      49662 E=     -376.0925179895 steps=  784 RMS= 0.68758E-03 Markov E=    -399.0523245     t=   193548.4
Qu      49663 E=     -380.6318769295 steps=  447 RMS= 0.86447E-03 Markov E=    -399.0523245     t=   193549.8
Qu      49664 E=     -398.9810812848 steps=  858 RMS= 0.75563E-03 Markov E=    -399.0523245     t=   193553.4
Qu      49665 E=     -399.0648753835 steps=  781 RMS= 0.81774E-03 Markov E=    -398.9810813     t=   193556.6
Qu      49666 E=     -396.4410007227 steps=  529 RMS= 0.89064E-03 Markov E=    -399.0648754     t=   193558.5
Qu      49667 E=     -379.1245799177 steps=  855 RMS= 0.98355E-03 Markov E=    -399.0648754     t=   193562.0
Qu      49668 E=     -399.0523277694 steps=  528 RMS= 0.80674E-03 Markov E=    -399.0648754     t=   193563.9
Qu      49669 E=     -389.5967717536 steps=  775 RMS= 0.91829E-03 Markov E=    -399.0523278     t=   193567.2
Qu      49670 E=     -399.0524402117 steps=  486 RMS= 0.97556E-03 Markov E=    -399.0523278     t=   193568.9
Qu      49671 E=     -400.8275800281 steps=  666 RMS= 0.99552E-03 Markov E=    -399.0524402     t=   193571.6
Qu      49672 E=     -397.8756381975 steps=  426 RMS= 0.96133E-03 Markov E=    -400.8275800     t=   193573.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49673  did not converge
Qu      49673 E=   971035.5071307386 steps= 7826 RMS= 0.20645E-01 Markov E=    -400.8275800     t=   193617.6
Qu      49674 E=     -400.8276539321 steps=  311 RMS= 0.97684E-03 Markov E=    -400.8275800     t=   193618.4
Qu      49675 E=     -377.6845357726 steps=  527 RMS= 0.95318E-03 Markov E=    -400.8276539     t=   193620.3
Qu      49676 E=     -399.0477158656 steps=  666 RMS= 0.93131E-03 Markov E=    -400.8276539     t=   193622.9
Qu      49677 E=     -399.0523134980 steps=  490 RMS= 0.82449E-03 Markov E=    -400.8276539     t=   193624.6
Qu      49678 E=     -393.8927250924 steps=  445 RMS= 0.82795E-03 Markov E=    -400.8276539     t=   193626.1
Qu      49679 E=     -400.8276807077 steps=  304 RMS= 0.78584E-03 Markov E=    -400.8276539     t=   193626.9
Qu      49680 E=     -395.0399464054 steps=  450 RMS= 0.83501E-03 Markov E=    -400.8276807     t=   193628.4
Qu      49681 E=     -399.6373397257 steps=  535 RMS= 0.80199E-03 Markov E=    -400.8276807     t=   193630.4
Qu      49682 E=     -385.1560944398 steps=  537 RMS= 0.89841E-03 Markov E=    -400.8276807     t=   193632.3
WARNING - Quench   49683  did not converge
Qu      49683 E=  1454359.3441015540 steps=10000 RMS= 0.19372     Markov E=    -400.8276807     t=   193688.2
Qu      49684 E=     -399.0523128408 steps=  865 RMS= 0.89517E-03 Markov E=    -400.8276807     t=   193692.0
Qu      49685 E=     -392.2519631124 steps=  694 RMS= 0.87893E-03 Markov E=    -400.8276807     t=   193694.9
Qu      49686 E=     -400.8276626987 steps=  339 RMS= 0.91362E-03 Markov E=    -400.8276807     t=   193695.9
Qu      49687 E=     -403.2834090040 steps=  700 RMS= 0.99550E-03 Markov E=    -400.8276627     t=   193698.8
Qu      49688 E=     -402.9911046293 steps=  735 RMS= 0.93564E-03 Markov E=    -403.2834090     t=   193701.8
Qu      49689 E=     -403.2834045177 steps=  564 RMS= 0.93073E-03 Markov E=    -402.9911046     t=   193704.0
Qu      49690 E=     -407.3140331123 steps=  779 RMS= 0.94576E-03 Markov E=    -403.2834045     t=   193707.3
Qu      49691 E=     -407.2738608623 steps=  424 RMS= 0.85663E-03 Markov E=    -407.3140331     t=   193708.6
Qu      49692 E=     -388.7728352946 steps=  874 RMS= 0.67056E-03 Markov E=    -407.2738609     t=   193712.4
Qu      49693 E=     -389.2550942506 steps=  657 RMS= 0.88944E-03 Markov E=    -407.2738609     t=   193715.0
Qu      49694 E=     -392.7859877382 steps=  537 RMS= 0.87558E-03 Markov E=    -407.2738609     t=   193717.0
Qu      49695 E=   147676.0702412364 steps= 4128 RMS= 0.95637E-03 Markov E=    -407.2738609     t=   193739.6
Qu      49696 E=     -407.2738701773 steps=  402 RMS= 0.92896E-03 Markov E=    -407.2738609     t=   193740.9
Qu      49697 E=     -403.9725367268 steps=  639 RMS= 0.70029E-03 Markov E=    -407.2738702     t=   193743.4
Qu      49698 E=     -404.8627951480 steps=  859 RMS= 0.98302E-03 Markov E=    -407.2738702     t=   193747.0
Qu      49699 E=     -395.2102424102 steps=  745 RMS= 0.98286E-03 Markov E=    -407.2738702     t=   193750.0
Qu      49700 E=   145931.3897146966 steps= 5254 RMS= 0.56808E-03 Markov E=    -407.2738702     t=   193777.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      49701 E=     -388.5748855384 steps=  477 RMS= 0.91889E-03 Markov E=    -407.2738702     t=   193779.0
Qu      49702 E=     -407.2706738400 steps=  853 RMS= 0.72562E-03 Markov E=    -407.2738702     t=   193782.7
Qu      49703 E=     3296.7571270646 steps= 1553 RMS= 0.93019E-03 Markov E=    -407.2706738     t=   193789.9
Qu      49704 E=     3271.0691283006 steps=  836 RMS= 0.74394E-03 Markov E=    -407.2706738     t=   193793.5
Qu      49705 E=     -400.3652739395 steps=  694 RMS= 0.98750E-03 Markov E=    -407.2706738     t=   193796.3
Qu      49706 E=     -381.8702308989 steps=  677 RMS= 0.97079E-03 Markov E=    -407.2706738     t=   193799.0
Qu      49707 E=     -403.9849314111 steps=  515 RMS= 0.93866E-03 Markov E=    -407.2706738     t=   193800.9
Qu      49708 E=     -389.3409022499 steps=  744 RMS= 0.84940E-03 Markov E=    -407.2706738     t=   193803.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49709  did not converge
Qu      49709 E=      820.8489178800 steps=  107 RMS=  15941.     Markov E=    -407.2706738     t=   193804.9
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      49710 E=     -393.7657853831 steps=  417 RMS= 0.77226E-03 Markov E=    -407.2706738     t=   193806.2
Qu      49711 E=     -407.2738823118 steps=  360 RMS= 0.90539E-03 Markov E=    -407.2706738     t=   193807.2
Qu      49712 E=     -387.2365336079 steps=  842 RMS= 0.98794E-03 Markov E=    -407.2738823     t=   193810.8
Qu      49713 E=     -402.0642914941 steps=  638 RMS= 0.96091E-03 Markov E=    -407.2738823     t=   193813.3
Qu      49714 E=     -396.1409827961 steps=  687 RMS= 0.97182E-03 Markov E=    -407.2738823     t=   193816.0
Qu      49715 E=     -404.4348322687 steps=  531 RMS= 0.93776E-03 Markov E=    -407.2738823     t=   193818.0
Qu      49716 E=     -403.9878426372 steps=  917 RMS= 0.89886E-03 Markov E=    -407.2738823     t=   193822.1
Qu      49717 E=     -407.2738644802 steps=  358 RMS= 0.83191E-03 Markov E=    -407.2738823     t=   193823.2
Qu      49718 E=     -407.2738723999 steps=  420 RMS= 0.91341E-03 Markov E=    -407.2738645     t=   193824.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49719  did not converge
Qu      49719 E=   407358.1231411660 steps= 8035 RMS= 0.26149E-02 Markov E=    -407.2738724     t=   193870.8
Qu      49720 E=     -396.1502974158 steps=  926 RMS= 0.90678E-03 Markov E=    -407.2738724     t=   193874.9
Qu      49721 E=     -407.9459533065 steps=  447 RMS= 0.80620E-03 Markov E=    -407.2738724     t=   193876.3
Qu      49722 E=     -403.5504055189 steps=  579 RMS= 0.78662E-03 Markov E=    -407.9459533     t=   193878.5
Qu      49723 E=     -394.0280866877 steps=  733 RMS= 0.70812E-03 Markov E=    -407.9459533     t=   193881.6
WARNING - Quench   49724  did not converge
Qu      49724 E=   562164.7794776647 steps=10000 RMS=  7.3471     Markov E=    -407.9459533     t=   193937.0
Qu      49725 E=     -390.9566905590 steps=  380 RMS= 0.99360E-03 Markov E=    -407.9459533     t=   193938.1
Qu      49726 E=     -409.4807484029 steps=  621 RMS= 0.78786E-03 Markov E=    -407.9459533     t=   193940.4
Qu      49727 E=     -397.1348584263 steps=  588 RMS= 0.92518E-03 Markov E=    -409.4807484     t=   193942.7
Qu      49728 E=     -387.0748510231 steps=  715 RMS= 0.88602E-03 Markov E=    -409.4807484     t=   193945.5
Qu      49729 E=     -399.0124738128 steps=  519 RMS= 0.97433E-03 Markov E=    -409.4807484     t=   193947.3
Qu      49730 E=     -405.0527294648 steps=  478 RMS= 0.70588E-03 Markov E=    -409.4807484     t=   193948.9
Qu      49731 E=     -396.1959952058 steps=  534 RMS= 0.98551E-03 Markov E=    -409.4807484     t=   193950.8
Qu      49732 E=     -407.8043696448 steps=  586 RMS= 0.88799E-03 Markov E=    -409.4807484     t=   193952.9
Qu      49733 E=     2978.5181595862 steps= 1023 RMS= 0.95988E-03 Markov E=    -409.4807484     t=   193957.3
Qu      49734 E=     -405.0778828284 steps=  503 RMS= 0.93494E-03 Markov E=    -409.4807484     t=   193959.0
Qu      49735 E=     -385.7491385892 steps=  708 RMS= 0.69666E-03 Markov E=    -409.4807484     t=   193961.7
Qu      49736 E=     2100.0536042118 steps=  837 RMS= 0.88031E-03 Markov E=    -409.4807484     t=   193965.3
Qu      49737 E=     -392.6977448394 steps=  993 RMS= 0.99357E-03 Markov E=    -409.4807484     t=   193969.6
Qu      49738 E=     -409.4807685431 steps=  371 RMS= 0.86793E-03 Markov E=    -409.4807484     t=   193970.7
WARNING - Quench   49739  did not converge
Qu      49739 E=  2740831.0930433720 steps=10000 RMS= 0.73626E-01 Markov E=    -409.4807685     t=   194025.5
Qu      49740 E=     -404.8168679836 steps=  884 RMS= 0.84578E-03 Markov E=    -409.4807685     t=   194029.3
Qu      49741 E=     -389.5590183218 steps=  805 RMS= 0.97417E-03 Markov E=    -409.4807685     t=   194032.7
Qu      49742 E=     -409.4807533217 steps=  326 RMS= 0.74960E-03 Markov E=    -409.4807685     t=   194033.7
Qu      49743 E=     -384.0535489582 steps=  672 RMS= 0.94926E-03 Markov E=    -409.4807533     t=   194036.3
Qu      49744 E=     -396.4384489289 steps=  797 RMS= 0.88682E-03 Markov E=    -409.4807533     t=   194039.6
Qu      49745 E=     -405.0527354883 steps=  393 RMS= 0.56341E-03 Markov E=    -409.4807533     t=   194040.8
Qu      49746 E=     -409.4807435870 steps=  340 RMS= 0.87390E-03 Markov E=    -409.4807533     t=   194041.8
Qu      49747 E=     -396.0979360838 steps=  622 RMS= 0.89266E-03 Markov E=    -409.4807436     t=   194044.1
Qu      49748 E=     -397.6620914944 steps=  510 RMS= 0.80180E-03 Markov E=    -409.4807436     t=   194045.9
Qu      49749 E=     -392.2519774238 steps=  690 RMS= 0.91377E-03 Markov E=    -409.4807436     t=   194048.7
Qu      49750 E=     -406.8031592054 steps=  469 RMS= 0.87837E-03 Markov E=    -409.4807436     t=   194050.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      49751 E=     -395.0686236660 steps=  932 RMS= 0.78025E-03 Markov E=    -409.4807436     t=   194054.3
Qu      49752 E=     -396.0487821634 steps=  623 RMS= 0.75570E-03 Markov E=    -409.4807436     t=   194056.6
Qu      49753 E=     -397.7883561522 steps=  374 RMS= 0.86259E-03 Markov E=    -409.4807436     t=   194057.7
Qu      49754 E=     -389.4430916267 steps=  832 RMS= 0.73159E-03 Markov E=    -409.4807436     t=   194061.2
Qu      49755 E=     -405.0527350751 steps=  474 RMS= 0.98200E-03 Markov E=    -409.4807436     t=   194062.8
Qu      49756 E=     -390.4425239185 steps=  865 RMS= 0.87654E-03 Markov E=    -409.4807436     t=   194066.5
Qu      49757 E=     -405.0574432994 steps=  502 RMS= 0.87558E-03 Markov E=    -409.4807436     t=   194068.2
Qu      49758 E=     -395.9092533745 steps=  951 RMS= 0.67893E-03 Markov E=    -409.4807436     t=   194072.3
Qu      49759 E=     -404.4184945320 steps=  804 RMS= 0.75478E-03 Markov E=    -409.4807436     t=   194075.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49760  did not converge
Qu      49760 E=   559285.2878744663 steps= 6681 RMS= 0.84928E-02 Markov E=    -409.4807436     t=   194112.3
Qu      49761 E=     -385.4975699408 steps=  664 RMS= 0.92571E-03 Markov E=    -409.4807436     t=   194114.8
Qu      49762 E=     -385.0420531964 steps=  790 RMS= 0.67978E-03 Markov E=    -409.4807436     t=   194118.2
Qu      49763 E=     -387.8990396945 steps=  827 RMS= 0.81843E-03 Markov E=    -409.4807436     t=   194121.7
Qu      49764 E=     -409.4807625597 steps=  495 RMS= 0.95411E-03 Markov E=    -409.4807436     t=   194123.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49765  did not converge
Qu      49765 E=     3289.7490135237 steps=  990 RMS= 0.47644E-01 Markov E=    -409.4807626     t=   194127.7
Qu      49766 E=     -392.5248478003 steps=  572 RMS= 0.84710E-03 Markov E=    -409.4807626     t=   194129.8
WARNING - Quench   49767  did not converge
Qu      49767 E=  1067068.8296456980 steps=10000 RMS= 0.77717E-01 Markov E=    -409.4807626     t=   194185.7
Qu      49768 E=     -391.1835016016 steps=  678 RMS= 0.85628E-03 Markov E=    -409.4807626     t=   194188.5
WARNING - Quench   49769  did not converge
Qu      49769 E=   968122.2031200806 steps=10000 RMS=  1.7393     Markov E=    -409.4807626     t=   194244.7
Qu      49770 E=     -394.8501386409 steps=  692 RMS= 0.97789E-03 Markov E=    -409.4807626     t=   194247.5
Qu      49771 E=     -405.0527147160 steps=  418 RMS= 0.90532E-03 Markov E=    -409.4807626     t=   194248.9
Qu      49772 E=     -405.3655328827 steps=  384 RMS= 0.78459E-03 Markov E=    -405.0527147     t=   194250.0
Qu      49773 E=     -380.3800470304 steps=  725 RMS= 0.77610E-03 Markov E=    -405.3655329     t=   194253.0
Qu      49774 E=     -393.1353913229 steps=  657 RMS= 0.80720E-03 Markov E=    -405.3655329     t=   194255.7
Qu      49775 E=     -401.0584551917 steps=  770 RMS= 0.65759E-03 Markov E=    -405.3655329     t=   194259.0
Qu      49776 E=     -405.3655454653 steps=  368 RMS= 0.69588E-03 Markov E=    -405.3655329     t=   194260.1
Qu      49777 E=     -405.3834870025 steps=  434 RMS= 0.90056E-03 Markov E=    -405.3655455     t=   194261.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49778  did not converge
Qu      49778 E=   402409.4032862302 steps= 7447 RMS= 0.13717E-01 Markov E=    -405.3834870     t=   194303.8
Qu      49779 E=     -405.3655342163 steps=  577 RMS= 0.89873E-03 Markov E=    -405.3834870     t=   194306.0
Qu      49780 E=     -381.9474710481 steps=  534 RMS= 0.83446E-03 Markov E=    -405.3655342     t=   194308.0
Qu      49781 E=     -403.1734337365 steps=  421 RMS= 0.96741E-03 Markov E=    -405.3655342     t=   194309.3
Qu      49782 E=     -393.2416924989 steps=  521 RMS= 0.75756E-03 Markov E=    -403.1734337     t=   194311.2
Qu      49783 E=     -390.6592646016 steps=  914 RMS= 0.93296E-03 Markov E=    -403.1734337     t=   194315.2
Qu      49784 E=     -405.3655484699 steps=  490 RMS= 0.97461E-03 Markov E=    -403.1734337     t=   194316.9
Qu      49785 E=     -408.5797151983 steps=  674 RMS= 0.97979E-03 Markov E=    -405.3655485     t=   194319.6
Qu      49786 E=     -404.6154474833 steps=  559 RMS= 0.99419E-03 Markov E=    -408.5797152     t=   194321.7
Qu      49787 E=     -390.4270836393 steps=  808 RMS= 0.95250E-03 Markov E=    -408.5797152     t=   194325.1
Qu      49788 E=     -403.8603715779 steps=  852 RMS= 0.99243E-03 Markov E=    -408.5797152     t=   194328.8
Qu      49789 E=     -405.0527223244 steps=  660 RMS= 0.79461E-03 Markov E=    -408.5797152     t=   194331.4
Qu      49790 E=     -405.0527246683 steps=  387 RMS= 0.85406E-03 Markov E=    -405.0527223     t=   194332.5
Qu      49791 E=     -387.7486789746 steps=  549 RMS= 0.72621E-03 Markov E=    -405.0527247     t=   194334.5
Qu      49792 E=     -405.0527305669 steps=  501 RMS= 0.62518E-03 Markov E=    -405.0527247     t=   194336.2
Qu      49793 E=     -389.8882418949 steps=  516 RMS= 0.69009E-03 Markov E=    -405.0527306     t=   194338.0
Qu      49794 E=     -394.5263601500 steps=  536 RMS= 0.54370E-03 Markov E=    -405.0527306     t=   194339.9
Qu      49795 E=     -363.0854284287 steps=  987 RMS= 0.86624E-03 Markov E=    -405.0527306     t=   194344.2
Qu      49796 E=     -370.7419300467 steps= 1236 RMS= 0.70725E-03 Markov E=    -405.0527306     t=   194349.9
Qu      49797 E=     -399.8088791719 steps=  407 RMS= 0.97105E-03 Markov E=    -405.0527306     t=   194351.2
Qu      49798 E=     -405.0527243303 steps=  468 RMS= 0.93898E-03 Markov E=    -405.0527306     t=   194352.7
Qu      49799 E=     -404.8123665440 steps=  575 RMS= 0.99950E-03 Markov E=    -405.0527243     t=   194354.8
Qu      49800 E=     -389.0458255470 steps=  802 RMS= 0.83540E-03 Markov E=    -404.8123665     t=   194358.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      49801 E=     -408.8966501683 steps=  603 RMS= 0.98527E-03 Markov E=    -404.8123665     t=   194360.5
Qu      49802 E=     -391.2461499572 steps=  622 RMS= 0.90015E-03 Markov E=    -408.8966502     t=   194362.9
Qu      49803 E=     -408.8966202987 steps=  319 RMS= 0.84045E-03 Markov E=    -408.8966502     t=   194363.8
Qu      49804 E=     -380.2898171969 steps=  757 RMS= 0.84938E-03 Markov E=    -408.8966203     t=   194367.0
Qu      49805 E=     2094.9415747104 steps=  919 RMS= 0.99224E-03 Markov E=    -408.8966203     t=   194371.0
WARNING - Quench   49806  did not converge
Qu      49806 E=   971907.6804027222 steps=10000 RMS=  2.8402     Markov E=    -408.8966203     t=   194426.4
Qu      49807 E=     -379.0386573527 steps=  972 RMS= 0.61590E-03 Markov E=    -408.8966203     t=   194430.7
Qu      49808 E=     4134.4337899921 steps=  884 RMS= 0.55054E-03 Markov E=    -408.8966203     t=   194434.6
Qu      49809 E=     -387.6331279137 steps= 1133 RMS= 0.99301E-03 Markov E=    -408.8966203     t=   194439.9
Qu      49810 E=     -405.0313632001 steps=  826 RMS= 0.88731E-03 Markov E=    -408.8966203     t=   194443.5
Qu      49811 E=     -384.3993940119 steps=  933 RMS= 0.54510E-03 Markov E=    -408.8966203     t=   194447.4
Qu      49812 E=     -397.2533117495 steps=  948 RMS= 0.96605E-03 Markov E=    -408.8966203     t=   194451.6
Qu      49813 E=     -404.0617052246 steps=  351 RMS= 0.99805E-03 Markov E=    -408.8966203     t=   194452.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49814  did not converge
Qu      49814 E=  1067455.4981744070 steps= 7611 RMS= 0.18776E-01 Markov E=    -408.8966203     t=   194496.2
Qu      49815 E=     -405.4773275200 steps=  471 RMS= 0.97608E-03 Markov E=    -408.8966203     t=   194497.8
Qu      49816 E=     -397.1794245069 steps=  595 RMS= 0.79684E-03 Markov E=    -408.8966203     t=   194500.1
Qu      49817 E=     -408.8966326389 steps=  331 RMS= 0.89133E-03 Markov E=    -408.8966203     t=   194501.0
Qu      49818 E=     -385.9565132470 steps=  690 RMS= 0.98093E-03 Markov E=    -408.8966326     t=   194503.8
Qu      49819 E=     -378.3844473833 steps=  718 RMS= 0.75556E-03 Markov E=    -408.8966326     t=   194506.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49820  did not converge
Qu      49820 E=  1014867.7282028770 steps= 6960 RMS= 0.25173E-02 Markov E=    -408.8966326     t=   194545.2
Qu      49821 E=     -385.1530347867 steps=  601 RMS= 0.95571E-03 Markov E=    -408.8966326     t=   194547.4
Qu      49822 E=     -408.8966352117 steps=  532 RMS= 0.99240E-03 Markov E=    -408.8966326     t=   194549.4
Qu      49823 E=     -379.5158859708 steps=  726 RMS= 0.85343E-03 Markov E=    -408.8966352     t=   194552.3
Qu      49824 E=     -405.0131997624 steps=  490 RMS= 0.93188E-03 Markov E=    -408.8966352     t=   194553.9
Qu      49825 E=     -394.8442117695 steps=  709 RMS= 0.90638E-03 Markov E=    -408.8966352     t=   194556.8
Qu      49826 E=     -409.4956417308 steps=  413 RMS= 0.82265E-03 Markov E=    -408.8966352     t=   194558.1
Qu      49827 E=     -409.4956263192 steps=  325 RMS= 0.78097E-03 Markov E=    -409.4956417     t=   194559.0
Qu      49828 E=     -404.8118746019 steps=  520 RMS= 0.91205E-03 Markov E=    -409.4956263     t=   194560.8
Qu      49829 E=     -392.6690805138 steps=  685 RMS= 0.91870E-03 Markov E=    -409.4956263     t=   194563.6
Qu      49830 E=     -391.1191165826 steps=  626 RMS= 0.85907E-03 Markov E=    -409.4956263     t=   194566.1
Qu      49831 E=     -389.4151052713 steps=  601 RMS= 0.98211E-03 Markov E=    -409.4956263     t=   194568.4
Qu      49832 E=     -404.8145998660 steps=  630 RMS= 0.79022E-03 Markov E=    -409.4956263     t=   194570.8
Qu      49833 E=     -394.1912542744 steps=  373 RMS= 0.89786E-03 Markov E=    -409.4956263     t=   194571.9
Qu      49834 E=     -404.8118752407 steps=  415 RMS= 0.95063E-03 Markov E=    -409.4956263     t=   194573.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49835  did not converge
Qu      49835 E=     -395.9200765167 steps=  992 RMS= 0.22814E-01 Markov E=    -409.4956263     t=   194577.9
Qu      49836 E=     -398.5919076898 steps=  508 RMS= 0.98619E-03 Markov E=    -409.4956263     t=   194579.7
Qu      49837 E=     -390.3484257794 steps=  866 RMS= 0.98442E-03 Markov E=    -409.4956263     t=   194583.5
Qu      49838 E=     -404.8118778645 steps=  455 RMS= 0.87088E-03 Markov E=    -409.4956263     t=   194585.0
Qu      49839 E=     -397.2006787341 steps=  785 RMS= 0.98124E-03 Markov E=    -409.4956263     t=   194588.3
Qu      49840 E=     -404.8176237720 steps=  440 RMS= 0.86337E-03 Markov E=    -409.4956263     t=   194589.7
Qu      49841 E=     -387.0417313802 steps=  676 RMS= 0.85725E-03 Markov E=    -409.4956263     t=   194592.5
Qu      49842 E=     -404.8118569644 steps=  370 RMS= 0.95528E-03 Markov E=    -409.4956263     t=   194593.6
Qu      49843 E=     -397.5411910866 steps=  500 RMS= 0.94151E-03 Markov E=    -409.4956263     t=   194595.3
Qu      49844 E=     -404.8104622949 steps=  568 RMS= 0.90763E-03 Markov E=    -409.4956263     t=   194597.4
Qu      49845 E=     -395.0250293443 steps=  538 RMS= 0.90196E-03 Markov E=    -409.4956263     t=   194599.4
Qu      49846 E=     -409.4956290769 steps=  330 RMS= 0.88383E-03 Markov E=    -409.4956263     t=   194600.3
Qu      49847 E=     -409.4807542975 steps=  401 RMS= 0.81053E-03 Markov E=    -409.4956291     t=   194601.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49848  did not converge
Qu      49848 E=  1721388.1954955070 steps= 8419 RMS= 0.20870E-01 Markov E=    -409.4807543     t=   194649.2
Qu      49849 E=     -386.1725027135 steps=  858 RMS= 0.67664E-03 Markov E=    -409.4807543     t=   194653.0
Qu      49850 E=     -405.0527147231 steps=  448 RMS= 0.89998E-03 Markov E=    -409.4807543     t=   194654.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      49851 E=     -405.0684487141 steps=  682 RMS= 0.67422E-03 Markov E=    -409.4807543     t=   194657.2
Qu      49852 E=     -409.4807441167 steps=  513 RMS= 0.97296E-03 Markov E=    -409.4807543     t=   194659.0
Qu      49853 E=   147603.7952710271 steps= 4459 RMS= 0.73085E-03 Markov E=    -409.4807441     t=   194683.2
Qu      49854 E=     -409.5288860911 steps=  553 RMS= 0.80184E-03 Markov E=    -409.4807441     t=   194685.2
Qu      49855 E=     -409.4807508897 steps=  438 RMS= 0.94368E-03 Markov E=    -409.5288861     t=   194686.7
Qu      49856 E=     -409.4807513464 steps=  309 RMS= 0.86560E-03 Markov E=    -409.4807509     t=   194687.5
Qu      49857 E=     -398.3620683556 steps=  501 RMS= 0.92851E-03 Markov E=    -409.4807513     t=   194689.2
Qu      49858 E=     -405.0526694772 steps=  346 RMS= 0.87540E-03 Markov E=    -409.4807513     t=   194690.2
Qu      49859 E=     -392.8438713284 steps=  501 RMS= 0.83361E-03 Markov E=    -409.4807513     t=   194692.0
Qu      49860 E=     -387.5237831497 steps=  727 RMS= 0.50470E-03 Markov E=    -409.4807513     t=   194694.9
Qu      49861 E=     -392.0538313872 steps=  753 RMS= 0.79724E-03 Markov E=    -409.4807513     t=   194698.0
Qu      49862 E=     -398.2496740882 steps=  540 RMS= 0.76185E-03 Markov E=    -409.4807513     t=   194700.0
Qu      49863 E=     -387.3342147872 steps= 1137 RMS= 0.93175E-03 Markov E=    -409.4807513     t=   194705.1
Qu      49864 E=     -385.7429817014 steps=  785 RMS= 0.66647E-03 Markov E=    -409.4807513     t=   194708.4
Qu      49865 E=     -387.6078298753 steps=  775 RMS= 0.70979E-03 Markov E=    -409.4807513     t=   194711.7
Qu      49866 E=     -409.4807351304 steps=  331 RMS= 0.87522E-03 Markov E=    -409.4807513     t=   194712.6
Qu      49867 E=     -409.4807361114 steps=  550 RMS= 0.89857E-03 Markov E=    -409.4807351     t=   194714.7
Qu      49868 E=     -402.1751063162 steps=  417 RMS= 0.93943E-03 Markov E=    -409.4807361     t=   194716.0
Qu      49869 E=     -403.8242868616 steps=  592 RMS= 0.77221E-03 Markov E=    -409.4807361     t=   194718.2
Qu      49870 E=     -409.4807286455 steps=  387 RMS= 0.99902E-03 Markov E=    -409.4807361     t=   194719.4
Qu      49871 E=     -391.1430169564 steps=  643 RMS= 0.92213E-03 Markov E=    -409.4807286     t=   194721.9
Qu      49872 E=     -396.0979408538 steps=  647 RMS= 0.96537E-03 Markov E=    -409.4807286     t=   194724.5
Qu      49873 E=     -405.0527108078 steps=  416 RMS= 0.96160E-03 Markov E=    -409.4807286     t=   194725.8
Qu      49874 E=     -405.0527219517 steps=  411 RMS= 0.92951E-03 Markov E=    -409.4807286     t=   194727.1
Qu      49875 E=     -379.8882056474 steps=  793 RMS= 0.95528E-03 Markov E=    -409.4807286     t=   194730.4
Qu      49876 E=     -398.8123136068 steps=  687 RMS= 0.87655E-03 Markov E=    -409.4807286     t=   194733.1
Qu      49877 E=     -409.4807580260 steps=  353 RMS= 0.78754E-03 Markov E=    -409.4807286     t=   194734.1
Qu      49878 E=     -409.4807556409 steps=  507 RMS= 0.81868E-03 Markov E=    -409.4807580     t=   194735.9
Qu      49879 E=     -404.8118259930 steps=  531 RMS= 0.97234E-03 Markov E=    -409.4807556     t=   194737.8
Qu      49880 E=     -409.4807026736 steps=  279 RMS= 0.98987E-03 Markov E=    -409.4807556     t=   194738.5
Qu      49881 E=     -389.5561548295 steps=  580 RMS= 0.98018E-03 Markov E=    -409.4807027     t=   194740.6
Qu      49882 E=     -385.8215541347 steps=  923 RMS= 0.90686E-03 Markov E=    -409.4807027     t=   194744.4
Qu      49883 E=     -388.5328803709 steps=  540 RMS= 0.99276E-03 Markov E=    -409.4807027     t=   194746.4
Qu      49884 E=     -384.2000713157 steps=  522 RMS= 0.94941E-03 Markov E=    -409.4807027     t=   194748.2
Qu      49885 E=     -405.0527162143 steps=  387 RMS= 0.99832E-03 Markov E=    -409.4807027     t=   194749.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49886  did not converge
Qu      49886 E=   418584.0340309351 steps= 6326 RMS= 0.36063E-02 Markov E=    -409.4807027     t=   194784.7
Qu      49887 E=     -398.2496786033 steps=  413 RMS= 0.81463E-03 Markov E=    -409.4807027     t=   194786.0
Qu      49888 E=     -409.4807350912 steps=  323 RMS= 0.90911E-03 Markov E=    -409.4807027     t=   194786.9
Qu      49889 E=     -389.4080664023 steps=  622 RMS= 0.98197E-03 Markov E=    -409.4807351     t=   194789.2
Qu      49890 E=     -370.8023081120 steps=  799 RMS= 0.76062E-03 Markov E=    -409.4807351     t=   194792.6
WARNING - Quench   49891  did not converge
Qu      49891 E= 54475542.0399690000 steps=10000 RMS=  205.37     Markov E=    -409.4807351     t=   194858.3
Qu      49892 E=     2101.0545186189 steps=  919 RMS= 0.86157E-03 Markov E=    -409.4807351     t=   194862.2
Qu      49893 E=     -374.5817501639 steps=  627 RMS= 0.98780E-03 Markov E=    -409.4807351     t=   194864.6
Qu      49894 E=     -389.6919424671 steps=  748 RMS= 0.76453E-03 Markov E=    -409.4807351     t=   194867.6
Qu      49895 E=     -395.8938348930 steps=  803 RMS= 0.89831E-03 Markov E=    -409.4807351     t=   194871.0
Qu      49896 E=     -403.0723436187 steps=  879 RMS= 0.90606E-03 Markov E=    -409.4807351     t=   194874.7
Qu      49897 E=     -388.9396705251 steps=  690 RMS= 0.84548E-03 Markov E=    -409.4807351     t=   194877.5
Qu      49898 E=     -398.8117394863 steps=  652 RMS= 0.99267E-03 Markov E=    -409.4807351     t=   194880.0
Qu      49899 E=     -385.2310292210 steps=  823 RMS= 0.95763E-03 Markov E=    -409.4807351     t=   194883.5
Qu      49900 E=     -409.4807344044 steps=  398 RMS= 0.96842E-03 Markov E=    -409.4807351     t=   194884.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      49901 E=     -404.8118442597 steps=  517 RMS= 0.79410E-03 Markov E=    -409.4807344     t=   194886.6
Qu      49902 E=     -387.5375440830 steps=  625 RMS= 0.88466E-03 Markov E=    -409.4807344     t=   194889.0
Qu      49903 E=     2108.9480349686 steps=  806 RMS= 0.89399E-03 Markov E=    -409.4807344     t=   194892.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49904  did not converge
Qu      49904 E=   407362.3557109813 steps= 8755 RMS= 0.33802E-02 Markov E=    -409.4807344     t=   194942.0
Qu      49905 E=     -390.9444610073 steps=  579 RMS= 0.99427E-03 Markov E=    -409.4807344     t=   194944.2
Qu      49906 E=     -393.5069982679 steps=  473 RMS= 0.99357E-03 Markov E=    -409.4807344     t=   194945.8
Qu      49907 E=     -396.0303102188 steps=  649 RMS= 0.96761E-03 Markov E=    -409.4807344     t=   194948.4
Qu      49908 E=     -390.7956300772 steps= 1220 RMS= 0.92700E-03 Markov E=    -409.4807344     t=   194954.0
Qu      49909 E=     -405.7785846240 steps=  507 RMS= 0.99909E-03 Markov E=    -409.4807344     t=   194955.8
Qu      49910 E=     -398.0093947272 steps=  706 RMS= 0.92576E-03 Markov E=    -405.7785846     t=   194958.7
Qu      49911 E=     -397.7811659952 steps=  826 RMS= 0.86755E-03 Markov E=    -405.7785846     t=   194962.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49912  did not converge
Qu      49912 E=   407368.4860297553 steps= 8625 RMS= 0.28983E-02 Markov E=    -405.7785846     t=   195010.8
Qu      49913 E=     -399.7097277482 steps=  535 RMS= 0.96724E-03 Markov E=    -405.7785846     t=   195012.8
Qu      49914 E=     -387.3638504017 steps=  802 RMS= 0.82618E-03 Markov E=    -405.7785846     t=   195016.1
Qu      49915 E=     -398.7011492894 steps=  458 RMS= 0.92977E-03 Markov E=    -405.7785846     t=   195017.6
Qu      49916 E=     -387.9080058972 steps=  687 RMS= 0.82437E-03 Markov E=    -405.7785846     t=   195020.3
Qu      49917 E=     -380.8929583173 steps=  774 RMS= 0.97846E-03 Markov E=    -405.7785846     t=   195023.5
Qu      49918 E=     -381.8340631774 steps=  804 RMS= 0.94857E-03 Markov E=    -405.7785846     t=   195026.9
Qu      49919 E=     -390.1100966779 steps=  782 RMS= 0.69348E-03 Markov E=    -405.7785846     t=   195030.2
Qu      49920 E=     2976.3029892904 steps=  569 RMS= 0.99833E-03 Markov E=    -405.7785846     t=   195032.3
Qu      49921 E=     -389.6758049673 steps=  736 RMS= 0.88303E-03 Markov E=    -405.7785846     t=   195035.2
Qu      49922 E=     -398.4567371684 steps=  371 RMS= 0.86069E-03 Markov E=    -405.7785846     t=   195036.3
Qu      49923 E=     -398.0037159470 steps=  687 RMS= 0.80727E-03 Markov E=    -405.7785846     t=   195039.0
Qu      49924 E=     -399.9608608790 steps=  501 RMS= 0.81111E-03 Markov E=    -405.7785846     t=   195040.7
Qu      49925 E=     -397.9951374563 steps=  757 RMS= 0.89025E-03 Markov E=    -405.7785846     t=   195043.9
Qu      49926 E=     -398.4567464743 steps=  377 RMS= 0.98925E-03 Markov E=    -405.7785846     t=   195045.0
Qu      49927 E=     -398.0213770390 steps=  581 RMS= 0.97058E-03 Markov E=    -405.7785846     t=   195047.1
Qu      49928 E=     -398.4567467216 steps=  439 RMS= 0.85556E-03 Markov E=    -405.7785846     t=   195048.6
Qu      49929 E=     -397.9954381946 steps=  679 RMS= 0.97990E-03 Markov E=    -405.7785846     t=   195051.3
Qu      49930 E=     -397.9954470397 steps=  462 RMS= 0.93584E-03 Markov E=    -405.7785846     t=   195052.8
Qu      49931 E=     -386.0281785847 steps= 1043 RMS= 0.97858E-03 Markov E=    -405.7785846     t=   195057.2
Qu      49932 E=     -395.1995276489 steps= 1091 RMS= 0.82809E-03 Markov E=    -405.7785846     t=   195062.0
Qu      49933 E=     -397.7914368582 steps=  784 RMS= 0.99879E-03 Markov E=    -405.7785846     t=   195065.2
Qu      49934 E=     -394.2670661122 steps=  740 RMS= 0.82128E-03 Markov E=    -405.7785846     t=   195068.3
Qu      49935 E=     -389.9867307120 steps= 1012 RMS= 0.83762E-03 Markov E=    -405.7785846     t=   195072.9
Qu      49936 E=     -398.4567670239 steps=  872 RMS= 0.84932E-03 Markov E=    -405.7785846     t=   195076.7
Qu      49937 E=     -399.9916344781 steps=  553 RMS= 0.73810E-03 Markov E=    -405.7785846     t=   195078.7
Qu      49938 E=     -405.7785679359 steps=  400 RMS= 0.94943E-03 Markov E=    -405.7785846     t=   195080.0
Qu      49939 E=     -386.8895390190 steps=  622 RMS= 0.95031E-03 Markov E=    -405.7785679     t=   195082.4
Qu      49940 E=     -405.7785767818 steps=  339 RMS= 0.75485E-03 Markov E=    -405.7785679     t=   195083.4
Qu      49941 E=     -398.3208144239 steps=  726 RMS= 0.97945E-03 Markov E=    -405.7785768     t=   195086.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   49942  did not converge
Qu      49942 E=   418589.9870994750 steps= 7934 RMS= 0.56143E-02 Markov E=    -405.7785768     t=   195130.4
Qu      49943 E=     -405.7785462350 steps=  323 RMS= 0.99539E-03 Markov E=    -405.7785768     t=   195131.3
Qu      49944 E=     -402.3218148554 steps=  705 RMS= 0.95891E-03 Markov E=    -405.7785462     t=   195134.3
Qu      49945 E=     -388.7102286961 steps=  970 RMS= 0.87476E-03 Markov E=    -405.7785462     t=   195138.6
Qu      49946 E=     -405.7785882057 steps=  368 RMS= 0.88974E-03 Markov E=    -405.7785462     t=   195139.7
Qu      49947 E=     -387.5045961271 steps=  847 RMS= 0.55319E-03 Markov E=    -405.7785882     t=   195143.4
Qu      49948 E=     -379.6817189657 steps=  720 RMS= 0.75749E-03 Markov E=    -405.7785882     t=   195146.3
Qu      49949 E=     -397.9954432284 steps=  511 RMS= 0.89557E-03 Markov E=    -405.7785882     t=   195148.1
Qu      49950 E=     -405.7785314594 steps=  365 RMS= 0.98440E-03 Markov E=    -405.7785882     t=   195149.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      49951 E=     -397.7808004740 steps=  618 RMS= 0.93291E-03 Markov E=    -405.7785315     t=   195151.6
Qu      49952 E=     -395.8739422839 steps=  474 RMS= 0.97482E-03 Markov E=    -405.7785315     t=   195153.2
Qu      49953 E=     -396.9200769010 steps=  735 RMS= 0.82186E-03 Markov E=    -405.7785315     t=   195156.3
Qu      49954 E=     -399.9608418031 steps=  403 RMS= 0.89450E-03 Markov E=    -405.7785315     t=   195157.5
Qu      49955 E=     -393.5464661502 steps=  558 RMS= 0.88289E-03 Markov E=    -405.7785315     t=   195159.6
Qu      49956 E=     -392.5732558670 steps=  534 RMS= 0.95482E-03 Markov E=    -405.7785315     t=   195161.5
Qu      49957 E=     -391.5584066404 steps=  653 RMS= 0.76402E-03 Markov E=    -405.7785315     t=   195164.1
Qu      49958 E=     -403.8432558722 steps=  462 RMS= 0.80869E-03 Markov E=    -405.7785315     t=   195165.7
Qu      49959 E=     -389.7053217901 steps=  679 RMS= 0.98558E-03 Markov E=    -405.7785315     t=   195168.4
Qu      49960 E=     3280.8485895723 steps= 1170 RMS= 0.67382E-03 Markov E=    -405.7785315     t=   195173.6
Qu      49961 E=     -395.6881021288 steps=  543 RMS= 0.90484E-03 Markov E=    -405.7785315     t=   195175.6
Qu      49962 E=     -394.3229975288 steps=  453 RMS= 0.97928E-03 Markov E=    -405.7785315     t=   195177.0
Qu      49963 E=     -396.7072093640 steps=  540 RMS= 0.96185E-03 Markov E=    -405.7785315     t=   195179.0
Qu      49964 E=     -397.9979321592 steps=  685 RMS= 0.98528E-03 Markov E=    -405.7785315     t=   195181.7
Qu      49965 E=     -405.7785597789 steps=  414 RMS= 0.90582E-03 Markov E=    -405.7785315     t=   195183.0
Qu      49966 E=     -397.8362927230 steps=  846 RMS= 0.79666E-03 Markov E=    -405.7785598     t=   195186.7
Qu      49967 E=     -405.7785860073 steps=  395 RMS= 0.75953E-03 Markov E=    -405.7785598     t=   195187.9
Qu      49968 E=     -396.6847936094 steps=  615 RMS= 0.96499E-03 Markov E=    -405.7785860     t=   195190.2
Qu      49969 E=     -397.9954326441 steps=  451 RMS= 0.81258E-03 Markov E=    -405.7785860     t=   195191.6
Qu      49970 E=     -391.3322399026 steps=  479 RMS= 0.91134E-03 Markov E=    -405.7785860     t=   195193.2
Qu      49971 E=     -397.9954242685 steps=  497 RMS= 0.99093E-03 Markov E=    -405.7785860     t=   195195.0
Qu      49972 E=     -405.7785712028 steps=  473 RMS= 0.94849E-03 Markov E=    -405.7785860     t=   195196.5
Qu      49973 E=     -397.9954322871 steps=  427 RMS= 0.97187E-03 Markov E=    -405.7785712     t=   195197.9
Qu      49974 E=     -392.0002655524 steps=  568 RMS= 0.95875E-03 Markov E=    -405.7785712     t=   195199.9
Qu      49975 E=     -402.3218172046 steps=  440 RMS= 0.70324E-03 Markov E=    -405.7785712     t=   195201.3
Qu      49976 E=     -390.9093843488 steps=  719 RMS= 0.76887E-03 Markov E=    -405.7785712     t=   195204.2
Qu      49977 E=     -402.3423278381 steps=  718 RMS= 0.71887E-03 Markov E=    -405.7785712     t=   195207.1
Qu      49978 E=     -392.3035515736 steps=  608 RMS= 0.77303E-03 Markov E=    -405.7785712     t=   195209.4
Qu      49979 E=     -400.9601060199 steps=  411 RMS= 0.85350E-03 Markov E=    -405.7785712     t=   195210.7
Qu      49980 E=     -405.7785775299 steps=  403 RMS= 0.86250E-03 Markov E=    -405.7785712     t=   195211.9
Qu      49981 E=     -395.5873540772 steps=  685 RMS= 0.97022E-03 Markov E=    -405.7785775     t=   195214.6
Qu      49982 E=     -405.7785575087 steps=  413 RMS= 0.87255E-03 Markov E=    -405.7785775     t=   195215.9
Qu      49983 E=     -392.9671012985 steps=  543 RMS= 0.89140E-03 Markov E=    -405.7785575     t=   195217.8
Qu      49984 E=     -402.2541762732 steps=  696 RMS= 0.99141E-03 Markov E=    -405.7785575     t=   195220.6
Qu      49985 E=     -389.7333891039 steps=  512 RMS= 0.98697E-03 Markov E=    -405.7785575     t=   195222.3
Qu      49986 E=     -394.2656010386 steps=  684 RMS= 0.91765E-03 Markov E=    -405.7785575     t=   195225.0
Qu      49987 E=     -395.4778994002 steps=  552 RMS= 0.98420E-03 Markov E=    -405.7785575     t=   195227.0
Qu      49988 E=     -405.7785788368 steps=  401 RMS= 0.88112E-03 Markov E=    -405.7785575     t=   195228.3
Qu      49989 E=     -405.7785634521 steps=  353 RMS= 0.96401E-03 Markov E=    -405.7785788     t=   195229.3
Qu      49990 E=     -402.3218124963 steps=  476 RMS= 0.96462E-03 Markov E=    -405.7785635     t=   195230.8
Qu      49991 E=     -399.9608654337 steps=  489 RMS= 0.79549E-03 Markov E=    -405.7785635     t=   195232.5
Qu      49992 E=     -401.8451555851 steps=  487 RMS= 0.99667E-03 Markov E=    -405.7785635     t=   195234.2
Qu      49993 E=     -394.2656434473 steps=  734 RMS= 0.82777E-03 Markov E=    -405.7785635     t=   195237.3
Qu      49994 E=     -389.7866869987 steps=  520 RMS= 0.95103E-03 Markov E=    -405.7785635     t=   195239.1
Qu      49995 E=     -405.7785974036 steps=  560 RMS= 0.93906E-03 Markov E=    -405.7785635     t=   195241.2
Qu      49996 E=     -394.6591326682 steps=  630 RMS= 0.87654E-03 Markov E=    -405.7785974     t=   195243.7
Qu      49997 E=     -399.9608185102 steps=  373 RMS= 0.76608E-03 Markov E=    -405.7785974     t=   195244.8
Qu      49998 E=     -407.3118819171 steps=  687 RMS= 0.63208E-03 Markov E=    -405.7785974     t=   195247.7
Qu      49999 E=     -391.9588344371 steps=  815 RMS= 0.99218E-03 Markov E=    -407.3118819     t=   195251.1
Qu      50000 E=     -404.0160644225 steps=  479 RMS= 0.88711E-03 Markov E=    -407.3118819     t=   195252.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      50001 E=     -400.1476702606 steps=  711 RMS= 0.96329E-03 Markov E=    -407.3118819     t=   195255.7
Qu      50002 E=     -407.3118936149 steps=  392 RMS= 0.54580E-03 Markov E=    -407.3118819     t=   195256.9
Qu      50003 E=     -405.8292703934 steps=  723 RMS= 0.91038E-03 Markov E=    -407.3118936     t=   195259.9
Qu      50004 E=     -368.9167911290 steps=  748 RMS= 0.56700E-03 Markov E=    -407.3118936     t=   195263.1
Qu      50005 E=     -404.9233528207 steps=  722 RMS= 0.97299E-03 Markov E=    -407.3118936     t=   195266.0
Qu      50006 E=     -400.1405037558 steps=  549 RMS= 0.92443E-03 Markov E=    -407.3118936     t=   195268.0
Qu      50007 E=     -407.3118822199 steps=  353 RMS= 0.84311E-03 Markov E=    -407.3118936     t=   195269.0
Qu      50008 E=     -386.5397518270 steps= 1102 RMS= 0.83702E-03 Markov E=    -407.3118822     t=   195274.0
Qu      50009 E=     -404.0429573969 steps=  504 RMS= 0.84663E-03 Markov E=    -407.3118822     t=   195275.8
Qu      50010 E=     -399.8960090025 steps=  544 RMS= 0.83227E-03 Markov E=    -407.3118822     t=   195277.8
Qu      50011 E=     -395.7039675431 steps=  898 RMS= 0.98459E-03 Markov E=    -407.3118822     t=   195281.8
Qu      50012 E=     -404.0160743642 steps=  410 RMS= 0.86768E-03 Markov E=    -407.3118822     t=   195283.1
Qu      50013 E=     -407.3118878588 steps=  399 RMS= 0.98277E-03 Markov E=    -407.3118822     t=   195284.3
Qu      50014 E=     -400.6060761618 steps=  607 RMS= 0.89745E-03 Markov E=    -407.3118879     t=   195286.7
Qu      50015 E=     -406.9908494598 steps=  515 RMS= 0.98595E-03 Markov E=    -407.3118879     t=   195288.5
Qu      50016 E=     -406.9907893931 steps=  349 RMS= 0.96031E-03 Markov E=    -406.9908495     t=   195289.6
Qu      50017 E=     -399.4381512525 steps=  615 RMS= 0.86065E-03 Markov E=    -406.9907894     t=   195291.9
Qu      50018 E=     -388.9007119754 steps=  771 RMS= 0.77813E-03 Markov E=    -406.9907894     t=   195295.2
Qu      50019 E=     -398.4882519365 steps=  443 RMS= 0.95788E-03 Markov E=    -406.9907894     t=   195296.6
Qu      50020 E=     -406.9908286371 steps=  345 RMS= 0.76417E-03 Markov E=    -406.9907894     t=   195297.6
Qu      50021 E=     -395.2805923285 steps=  978 RMS= 0.91444E-03 Markov E=    -406.9908286     t=   195302.0
Qu      50022 E=     -390.7121988336 steps=  674 RMS= 0.94131E-03 Markov E=    -406.9908286     t=   195304.7
Qu      50023 E=     -399.4377306442 steps=  601 RMS= 0.99540E-03 Markov E=    -406.9908286     t=   195307.0
Qu      50024 E=     -401.4231196007 steps=  391 RMS= 0.91302E-03 Markov E=    -406.9908286     t=   195308.2
Qu      50025 E=     -406.9908221993 steps=  359 RMS= 0.94305E-03 Markov E=    -406.9908286     t=   195309.3
Qu      50026 E=     -401.9110928031 steps=  443 RMS= 0.67076E-03 Markov E=    -406.9908222     t=   195310.7
Qu      50027 E=     -406.9908200577 steps=  311 RMS= 0.91116E-03 Markov E=    -406.9908222     t=   195311.5
Qu      50028 E=     -403.5576173557 steps=  498 RMS= 0.89924E-03 Markov E=    -406.9908201     t=   195313.2
Qu      50029 E=     -399.6831220386 steps=  576 RMS= 0.98546E-03 Markov E=    -406.9908201     t=   195315.4
Qu      50030 E=     -399.6831371789 steps=  495 RMS= 0.71166E-03 Markov E=    -406.9908201     t=   195317.1
Qu      50031 E=     -392.4576238985 steps=  576 RMS= 0.97756E-03 Markov E=    -406.9908201     t=   195319.2
Qu      50032 E=     -409.4807545565 steps=  528 RMS= 0.96585E-03 Markov E=    -406.9908201     t=   195321.1
Qu      50033 E=     -395.8719711628 steps= 1225 RMS= 0.96088E-03 Markov E=    -409.4807546     t=   195326.7
Qu      50034 E=     -409.4807445906 steps=  358 RMS= 0.97530E-03 Markov E=    -409.4807546     t=   195327.7
Qu      50035 E=     -385.6198610426 steps=  688 RMS= 0.88714E-03 Markov E=    -409.4807446     t=   195330.5
Qu      50036 E=     -396.0683750375 steps=  608 RMS= 0.96627E-03 Markov E=    -409.4807446     t=   195332.8
Qu      50037 E=     -379.4699786135 steps=  812 RMS= 0.88240E-03 Markov E=    -409.4807446     t=   195336.1
Qu      50038 E=     -409.4168021315 steps=  976 RMS= 0.78249E-03 Markov E=    -409.4807446     t=   195340.4
Qu      50039 E=     -401.2140764738 steps=  398 RMS= 0.96890E-03 Markov E=    -409.4168021     t=   195341.6
Qu      50040 E=     -405.0527293249 steps=  427 RMS= 0.94498E-03 Markov E=    -409.4168021     t=   195343.0
Qu      50041 E=     -405.0574984444 steps=  594 RMS= 0.97177E-03 Markov E=    -409.4168021     t=   195345.3
Qu      50042 E=     -409.4807284451 steps=  374 RMS= 0.82157E-03 Markov E=    -409.4168021     t=   195346.4
Qu      50043 E=     -398.8117652004 steps=  411 RMS= 0.70425E-03 Markov E=    -409.4807284     t=   195347.7
Qu      50044 E=     -386.8770983648 steps=  859 RMS= 0.80167E-03 Markov E=    -409.4807284     t=   195351.4
Qu      50045 E=     -389.5350852721 steps=  658 RMS= 0.89462E-03 Markov E=    -409.4807284     t=   195354.0
Qu      50046 E=     -403.8242520517 steps=  444 RMS= 0.93508E-03 Markov E=    -409.4807284     t=   195355.5
Qu      50047 E=     -365.0241677011 steps=  502 RMS= 0.96721E-03 Markov E=    -409.4807284     t=   195357.2
Qu      50048 E=     -409.4807551402 steps=  353 RMS= 0.93378E-03 Markov E=    -409.4807284     t=   195358.3
Qu      50049 E=     -409.4809134663 steps=  504 RMS= 0.94851E-03 Markov E=    -409.4807551     t=   195360.0
Qu      50050 E=     -409.4807358684 steps=  329 RMS= 0.91593E-03 Markov E=    -409.4809135     t=   195360.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      50051 E=     -409.4807338542 steps=  374 RMS= 0.97648E-03 Markov E=    -409.4807359     t=   195362.0
Qu      50052 E=     -389.6918844089 steps=  995 RMS= 0.83209E-03 Markov E=    -409.4807339     t=   195366.6
Qu      50053 E=     -405.0778730647 steps=  478 RMS= 0.99326E-03 Markov E=    -409.4807339     t=   195368.2
Qu      50054 E=     -405.0526757292 steps=  385 RMS= 0.97088E-03 Markov E=    -409.4807339     t=   195369.4
Qu      50055 E=     -392.7564910598 steps=  649 RMS= 0.91218E-03 Markov E=    -409.4807339     t=   195372.0
Qu      50056 E=     -409.4807487243 steps=  335 RMS= 0.89343E-03 Markov E=    -409.4807339     t=   195372.9
Qu      50057 E=     -406.3192158876 steps=  557 RMS= 0.92383E-03 Markov E=    -409.4807487     t=   195375.0
Qu      50058 E=     -405.0778694764 steps=  551 RMS= 0.98490E-03 Markov E=    -409.4807487     t=   195377.0
Qu      50059 E=     -409.4807257211 steps=  353 RMS= 0.95084E-03 Markov E=    -409.4807487     t=   195378.0
Qu      50060 E=     -409.4807544121 steps=  421 RMS= 0.82044E-03 Markov E=    -409.4807257     t=   195379.3
Qu      50061 E=     -409.4807395634 steps=  439 RMS= 0.97963E-03 Markov E=    -409.4807544     t=   195380.7
Qu      50062 E=     -407.9827249382 steps=  460 RMS= 0.92680E-03 Markov E=    -409.4807396     t=   195382.2
Qu      50063 E=     -405.0583649247 steps=  474 RMS= 0.80542E-03 Markov E=    -409.4807396     t=   195383.8
Qu      50064 E=     -409.4807425782 steps=  376 RMS= 0.96279E-03 Markov E=    -409.4807396     t=   195384.9
Qu      50065 E=     -392.7526167568 steps=  455 RMS= 0.89942E-03 Markov E=    -409.4807426     t=   195386.4
Qu      50066 E=     -405.0527288990 steps=  463 RMS= 0.96585E-03 Markov E=    -409.4807426     t=   195388.0
Qu      50067 E=     -385.7880914668 steps=  766 RMS= 0.90492E-03 Markov E=    -409.4807426     t=   195391.1
Qu      50068 E=     -409.4807515132 steps=  359 RMS= 0.71683E-03 Markov E=    -409.4807426     t=   195392.1
Qu      50069 E=     -409.4807389917 steps=  395 RMS= 0.84904E-03 Markov E=    -409.4807515     t=   195393.3
Qu      50070 E=     -409.4807385859 steps=  588 RMS= 0.87961E-03 Markov E=    -409.4807390     t=   195395.5
Qu      50071 E=     -398.0793266079 steps=  398 RMS= 0.96159E-03 Markov E=    -409.4807386     t=   195396.8
Qu      50072 E=     -382.0834688233 steps=  770 RMS= 0.48721E-03 Markov E=    -409.4807386     t=   195400.0
Qu      50073 E=     -392.2171415940 steps= 1041 RMS= 0.56015E-03 Markov E=    -409.4807386     t=   195404.8
Qu      50074 E=     -387.6498275664 steps=  744 RMS= 0.92030E-03 Markov E=    -409.4807386     t=   195407.9
Qu      50075 E=     -409.4807329793 steps=  727 RMS= 0.75797E-03 Markov E=    -409.4807386     t=   195411.0
Qu      50076 E=     -405.0638663791 steps=  522 RMS= 0.79991E-03 Markov E=    -409.4807330     t=   195412.8
Qu      50077 E=     -395.9064626964 steps=  898 RMS= 0.80035E-03 Markov E=    -409.4807330     t=   195416.8
WARNING - Quench   50078  did not converge
Qu      50078 E=   919925.5967144909 steps=10000 RMS= 0.65052     Markov E=    -409.4807330     t=   195472.8
Qu      50079 E=     -397.2025649706 steps=  488 RMS= 0.95337E-03 Markov E=    -409.4807330     t=   195474.5
Qu      50080 E=     -405.0820047178 steps=  727 RMS= 0.93458E-03 Markov E=    -409.4807330     t=   195477.4
Qu      50081 E=     -409.4807264986 steps=  681 RMS= 0.87965E-03 Markov E=    -409.4807330     t=   195480.2
Qu      50082 E=     -397.2025561954 steps=  500 RMS= 0.86815E-03 Markov E=    -409.4807265     t=   195481.9
Qu      50083 E=     -396.8908007998 steps=  570 RMS= 0.94354E-03 Markov E=    -409.4807265     t=   195484.0
Qu      50084 E=     -397.1634447839 steps=  702 RMS= 0.91619E-03 Markov E=    -409.4807265     t=   195486.8
Qu      50085 E=     -385.8048723766 steps=  549 RMS= 0.76361E-03 Markov E=    -409.4807265     t=   195488.7
Qu      50086 E=   147608.7381349303 steps= 5170 RMS= 0.53340E-03 Markov E=    -409.4807265     t=   195517.4
Qu      50087 E=     -403.8242482664 steps=  516 RMS= 0.94693E-03 Markov E=    -409.4807265     t=   195519.3
Qu      50088 E=     -377.5323336818 steps=  685 RMS= 0.75526E-03 Markov E=    -409.4807265     t=   195522.0
Qu      50089 E=     -409.4807437811 steps=  443 RMS= 0.79603E-03 Markov E=    -409.4807265     t=   195523.5
Qu      50090 E=     -409.4807621219 steps=  548 RMS= 0.93036E-03 Markov E=    -409.4807438     t=   195525.5
Qu      50091 E=     -404.8404242510 steps=  548 RMS= 0.94471E-03 Markov E=    -409.4807621     t=   195527.6
Qu      50092 E=     -405.0527369159 steps=  522 RMS= 0.86555E-03 Markov E=    -409.4807621     t=   195529.5
Qu      50093 E=     -404.8118363668 steps=  603 RMS= 0.89660E-03 Markov E=    -409.4807621     t=   195531.8
Qu      50094 E=     -405.0527400660 steps=  465 RMS= 0.79736E-03 Markov E=    -409.4807621     t=   195533.4
Qu      50095 E=     -391.8302698813 steps=  463 RMS= 0.99994E-03 Markov E=    -409.4807621     t=   195534.9
Qu      50096 E=     -409.4956499491 steps=  483 RMS= 0.74092E-03 Markov E=    -409.4807621     t=   195536.6
Qu      50097 E=     -409.4956282019 steps=  268 RMS= 0.93822E-03 Markov E=    -409.4956499     t=   195537.3
Qu      50098 E=     -394.5108560069 steps=  390 RMS= 0.92524E-03 Markov E=    -409.4956282     t=   195538.5
Qu      50099 E=     -395.0250185235 steps=  476 RMS= 0.72185E-03 Markov E=    -409.4956282     t=   195540.1
Qu      50100 E=     -395.9199516946 steps=  400 RMS= 0.92558E-03 Markov E=    -409.4956282     t=   195541.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      50101 E=     -409.4956253616 steps=  346 RMS= 0.79791E-03 Markov E=    -409.4956282     t=   195542.4
Qu      50102 E=     -408.8966411521 steps=  329 RMS= 0.94735E-03 Markov E=    -409.4956254     t=   195543.4
Qu      50103 E=     -404.8118826334 steps=  863 RMS= 0.94561E-03 Markov E=    -409.4956254     t=   195547.2
Qu      50104 E=     -409.4956332387 steps=  368 RMS= 0.92654E-03 Markov E=    -409.4956254     t=   195548.3
Qu      50105 E=     -397.1071728236 steps=  486 RMS= 0.57149E-03 Markov E=    -409.4956332     t=   195549.9
Qu      50106 E=     -404.8118122759 steps=  331 RMS= 0.93081E-03 Markov E=    -409.4956332     t=   195550.9
Qu      50107 E=     -409.4956237483 steps=  346 RMS= 0.96075E-03 Markov E=    -409.4956332     t=   195551.9
Qu      50108 E=     -409.4956242020 steps=  327 RMS= 0.94361E-03 Markov E=    -409.4956237     t=   195552.8
Qu      50109 E=     -387.0580818769 steps=  621 RMS= 0.88768E-03 Markov E=    -409.4956242     t=   195555.1
Qu      50110 E=     -409.4956288299 steps=  325 RMS= 0.76768E-03 Markov E=    -409.4956242     t=   195556.0
Qu      50111 E=     -385.5085083071 steps=  683 RMS= 0.94576E-03 Markov E=    -409.4956288     t=   195558.7
Qu      50112 E=     -409.4956349530 steps=  303 RMS= 0.88233E-03 Markov E=    -409.4956288     t=   195559.5
Qu      50113 E=     -409.4956475937 steps=  476 RMS= 0.85271E-03 Markov E=    -409.4956350     t=   195561.1
Qu      50114 E=     -404.8118688386 steps=  442 RMS= 0.77299E-03 Markov E=    -409.4956476     t=   195562.6
Qu      50115 E=     -402.0875471367 steps=  354 RMS= 0.90442E-03 Markov E=    -409.4956476     t=   195563.6
Qu      50116 E=     -409.4807544788 steps=  603 RMS= 0.92532E-03 Markov E=    -409.4956476     t=   195566.0
Qu      50117 E=     -405.0527114453 steps=  438 RMS= 0.94329E-03 Markov E=    -409.4807545     t=   195567.4
Qu      50118 E=     -395.0250191516 steps=  380 RMS= 0.84134E-03 Markov E=    -409.4807545     t=   195568.6
Qu      50119 E=     -409.4807564857 steps=  387 RMS= 0.88776E-03 Markov E=    -409.4807545     t=   195569.8
Qu      50120 E=     -409.4807293097 steps=  298 RMS= 0.94124E-03 Markov E=    -409.4807565     t=   195570.5
Qu      50121 E=     -409.4807525916 steps=  406 RMS= 0.87778E-03 Markov E=    -409.4807293     t=   195571.8
Qu      50122 E=     -405.0527319974 steps=  461 RMS= 0.67076E-03 Markov E=    -409.4807526     t=   195573.4
Qu      50123 E=     -404.8118791970 steps=  568 RMS= 0.84622E-03 Markov E=    -405.0527320     t=   195575.6
Qu      50124 E=     -404.8118598842 steps=  378 RMS= 0.98071E-03 Markov E=    -404.8118792     t=   195576.7
Qu      50125 E=     -409.4956321142 steps=  546 RMS= 0.97702E-03 Markov E=    -404.8118599     t=   195578.8
Qu      50126 E=     -409.4956228518 steps=  308 RMS= 0.96733E-03 Markov E=    -409.4956321     t=   195579.6
Qu      50127 E=     -409.4955975724 steps=  317 RMS= 0.85705E-03 Markov E=    -409.4956229     t=   195580.5
Qu      50128 E=     -408.5790955763 steps=  469 RMS= 0.77206E-03 Markov E=    -409.4955976     t=   195582.0
Qu      50129 E=     -389.0140230958 steps= 1101 RMS= 0.87997E-03 Markov E=    -408.5790956     t=   195587.0
Qu      50130 E=     -390.6778005120 steps= 1049 RMS= 0.81180E-03 Markov E=    -408.5790956     t=   195591.9
Qu      50131 E=     -387.6920500183 steps=  775 RMS= 0.58451E-03 Markov E=    -408.5790956     t=   195595.1
Qu      50132 E=     -387.5096987089 steps=  529 RMS= 0.85991E-03 Markov E=    -408.5790956     t=   195597.0
Qu      50133 E=     -408.5790912325 steps=  386 RMS= 0.72092E-03 Markov E=    -408.5790956     t=   195598.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50134  did not converge
Qu      50134 E=   418579.8282149028 steps= 6854 RMS= 0.11109E-01 Markov E=    -408.5790912     t=   195637.0
Qu      50135 E=     -403.8602177940 steps=  805 RMS= 0.98074E-03 Markov E=    -408.5790912     t=   195640.4
Qu      50136 E=     -404.1372733169 steps=  517 RMS= 0.83373E-03 Markov E=    -408.5790912     t=   195642.3
Qu      50137 E=     -392.6460344100 steps=  615 RMS= 0.96524E-03 Markov E=    -408.5790912     t=   195644.7
Qu      50138 E=     -405.3688326343 steps=  655 RMS= 0.76674E-03 Markov E=    -408.5790912     t=   195647.4
Qu      50139 E=     -405.0424637196 steps=  790 RMS= 0.76484E-03 Markov E=    -408.5790912     t=   195650.7
Qu      50140 E=     -405.0131999076 steps=  705 RMS= 0.82902E-03 Markov E=    -408.5790912     t=   195653.6
Qu      50141 E=     -404.9456500475 steps=  932 RMS= 0.77511E-03 Markov E=    -408.5790912     t=   195657.8
Qu      50142 E=     -408.5791173141 steps=  510 RMS= 0.96491E-03 Markov E=    -408.5790912     t=   195659.6
Qu      50143 E=     -405.3836193739 steps=  633 RMS= 0.90815E-03 Markov E=    -408.5791173     t=   195662.1
Qu      50144 E=     2088.9869977468 steps=  559 RMS= 0.91114E-03 Markov E=    -408.5791173     t=   195664.2
Qu      50145 E=     -399.6357687769 steps=  477 RMS= 0.91726E-03 Markov E=    -408.5791173     t=   195665.8
Qu      50146 E=     -408.5791178002 steps=  427 RMS= 0.84548E-03 Markov E=    -408.5791173     t=   195667.2
Qu      50147 E=     -408.8966391648 steps=  489 RMS= 0.98208E-03 Markov E=    -408.5791178     t=   195668.9
Qu      50148 E=     2989.4690762722 steps=  938 RMS= 0.85126E-03 Markov E=    -408.8966392     t=   195672.9
Qu      50149 E=     -398.4864917951 steps=  489 RMS= 0.92830E-03 Markov E=    -408.8966392     t=   195674.6
Qu      50150 E=     -405.0166754533 steps=  459 RMS= 0.96383E-03 Markov E=    -408.8966392     t=   195676.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      50151 E=     -385.7805885628 steps=  667 RMS= 0.86986E-03 Markov E=    -408.8966392     t=   195678.8
Qu      50152 E=     -408.8966352706 steps=  319 RMS= 0.97712E-03 Markov E=    -408.8966392     t=   195679.7
Qu      50153 E=     -386.3075456498 steps=  819 RMS= 0.94918E-03 Markov E=    -408.8966353     t=   195683.0
Qu      50154 E=     -405.0132169891 steps=  472 RMS= 0.57608E-03 Markov E=    -408.8966353     t=   195684.6
Qu      50155 E=     -405.0131832008 steps=  447 RMS= 0.97032E-03 Markov E=    -408.8966353     t=   195686.1
Qu      50156 E=     -397.6457907055 steps=  608 RMS= 0.92707E-03 Markov E=    -408.8966353     t=   195688.4
Qu      50157 E=     -408.5790913521 steps=  602 RMS= 0.98086E-03 Markov E=    -408.8966353     t=   195690.7
Qu      50158 E=     -408.5790932408 steps=  414 RMS= 0.97998E-03 Markov E=    -408.5790914     t=   195692.0
Qu      50159 E=     -397.2759160327 steps=  823 RMS= 0.95852E-03 Markov E=    -408.5790932     t=   195695.4
Qu      50160 E=     -405.3735381555 steps=  745 RMS= 0.85336E-03 Markov E=    -408.5790932     t=   195698.5
Qu      50161 E=     -385.9961827232 steps=  686 RMS= 0.74608E-03 Markov E=    -408.5790932     t=   195701.2
Qu      50162 E=     -405.3655421298 steps=  447 RMS= 0.91008E-03 Markov E=    -408.5790932     t=   195702.7
Qu      50163 E=     -405.3655454249 steps=  487 RMS= 0.97542E-03 Markov E=    -408.5790932     t=   195704.3
Qu      50164 E=     -405.3795263556 steps=  554 RMS= 0.93011E-03 Markov E=    -408.5790932     t=   195706.4
Qu      50165 E=     -408.5790938107 steps=  337 RMS= 0.90671E-03 Markov E=    -408.5790932     t=   195707.4
Qu      50166 E=     -389.9477942439 steps=  648 RMS= 0.86925E-03 Markov E=    -408.5790938     t=   195710.0
Qu      50167 E=     -392.1410777550 steps=  433 RMS= 0.99598E-03 Markov E=    -408.5790938     t=   195711.4
Qu      50168 E=     -398.1406679750 steps=  820 RMS= 0.98680E-03 Markov E=    -408.5790938     t=   195715.0
Qu      50169 E=     -408.5790881934 steps=  421 RMS= 0.87556E-03 Markov E=    -408.5790938     t=   195716.4
Qu      50170 E=     -405.3655453539 steps=  458 RMS= 0.91467E-03 Markov E=    -408.5790882     t=   195717.9
Qu      50171 E=     -408.5790888628 steps=  338 RMS= 0.85089E-03 Markov E=    -408.5790882     t=   195718.9
Qu      50172 E=     -405.3655216192 steps=  473 RMS= 0.98289E-03 Markov E=    -408.5790889     t=   195720.5
Qu      50173 E=     -394.1043946880 steps=  982 RMS= 0.67621E-03 Markov E=    -408.5790889     t=   195725.1
Qu      50174 E=     -393.0922769365 steps=  524 RMS= 0.85854E-03 Markov E=    -408.5790889     t=   195727.0
Qu      50175 E=     -405.3688181898 steps=  643 RMS= 0.80601E-03 Markov E=    -408.5790889     t=   195729.6
Qu      50176 E=     -408.5790838829 steps=  633 RMS= 0.89988E-03 Markov E=    -408.5790889     t=   195732.1
Qu      50177 E=     -405.3655434221 steps=  454 RMS= 0.94031E-03 Markov E=    -408.5790839     t=   195733.5
Qu      50178 E=     -408.5791065310 steps=  469 RMS= 0.80639E-03 Markov E=    -408.5790839     t=   195735.1
Qu      50179 E=     -405.3655486406 steps=  465 RMS= 0.93291E-03 Markov E=    -408.5791065     t=   195736.6
Qu      50180 E=     -405.3655380502 steps=  584 RMS= 0.99945E-03 Markov E=    -408.5791065     t=   195738.8
Qu      50181 E=     -408.5791119034 steps=  451 RMS= 0.96203E-03 Markov E=    -408.5791065     t=   195740.3
Qu      50182 E=     -389.2421092990 steps=  604 RMS= 0.80524E-03 Markov E=    -408.5791119     t=   195742.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50183  did not converge
Qu      50183 E=   418572.4172829551 steps= 4416 RMS= 0.28273E-02 Markov E=    -408.5791119     t=   195767.3
Qu      50184 E=     -405.3655315037 steps=  429 RMS= 0.93434E-03 Markov E=    -408.5791119     t=   195768.7
Qu      50185 E=     -408.5791053970 steps=  375 RMS= 0.78913E-03 Markov E=    -408.5791119     t=   195769.8
Qu      50186 E=     -405.3655320953 steps=  409 RMS= 0.95472E-03 Markov E=    -408.5791054     t=   195771.1
Qu      50187 E=     -405.3655468983 steps=  504 RMS= 0.93539E-03 Markov E=    -405.3655321     t=   195772.9
Qu      50188 E=     -402.0808965588 steps=  671 RMS= 0.70526E-03 Markov E=    -405.3655469     t=   195775.7
Qu      50189 E=     -405.3654955277 steps=  406 RMS= 0.99602E-03 Markov E=    -405.3655469     t=   195777.0
Qu      50190 E=     -408.5790921894 steps=  414 RMS= 0.96289E-03 Markov E=    -405.3654955     t=   195778.3
Qu      50191 E=     -400.0800399185 steps=  726 RMS= 0.76311E-03 Markov E=    -408.5790922     t=   195781.3
Qu      50192 E=     -386.3354350099 steps=  570 RMS= 0.97372E-03 Markov E=    -408.5790922     t=   195783.5
Qu      50193 E=     -393.9133699722 steps=  430 RMS= 0.91592E-03 Markov E=    -408.5790922     t=   195784.8
Qu      50194 E=     -397.2650548183 steps=  814 RMS= 0.61796E-03 Markov E=    -408.5790922     t=   195788.3
Qu      50195 E=     -405.3796202587 steps=  510 RMS= 0.92801E-03 Markov E=    -408.5790922     t=   195790.1
Qu      50196 E=     -402.5683203535 steps=  452 RMS= 0.94148E-03 Markov E=    -405.3796203     t=   195791.6
Qu      50197 E=     3315.8900374660 steps=  749 RMS= 0.76591E-03 Markov E=    -405.3796203     t=   195794.8
Qu      50198 E=     -405.3654720914 steps=  377 RMS= 0.93339E-03 Markov E=    -405.3796203     t=   195796.0
Qu      50199 E=     -403.8600551882 steps=  842 RMS= 0.76973E-03 Markov E=    -405.3654721     t=   195799.8
Qu      50200 E=     -403.8600584306 steps=  428 RMS= 0.90790E-03 Markov E=    -403.8600552     t=   195801.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      50201 E=     -394.8473199887 steps=  603 RMS= 0.94768E-03 Markov E=    -403.8600584     t=   195803.6
Qu      50202 E=     -403.8600791374 steps=  694 RMS= 0.75564E-03 Markov E=    -403.8600584     t=   195806.5
Qu      50203 E=     -403.8639809707 steps=  773 RMS= 0.77441E-03 Markov E=    -403.8600791     t=   195809.8
Qu      50204 E=     -399.7213806874 steps=  779 RMS= 0.70925E-03 Markov E=    -403.8639810     t=   195813.0
Qu      50205 E=     -407.9598912557 steps=  622 RMS= 0.92946E-03 Markov E=    -403.8639810     t=   195815.4
Qu      50206 E=     -396.5969655767 steps=  637 RMS= 0.64932E-03 Markov E=    -407.9598913     t=   195817.9
Qu      50207 E=     -400.5233405228 steps=  433 RMS= 0.90976E-03 Markov E=    -407.9598913     t=   195819.3
Qu      50208 E=     -392.5229538859 steps=  938 RMS= 0.91285E-03 Markov E=    -407.9598913     t=   195823.5
Qu      50209 E=     -403.8603479417 steps=  748 RMS= 0.80683E-03 Markov E=    -407.9598913     t=   195826.6
Qu      50210 E=     -403.8603204662 steps=  852 RMS= 0.77437E-03 Markov E=    -407.9598913     t=   195830.3
Qu      50211 E=     -403.8600684538 steps=  492 RMS= 0.98019E-03 Markov E=    -407.9598913     t=   195832.0
Qu      50212 E=     -395.3876121270 steps=  563 RMS= 0.93966E-03 Markov E=    -407.9598913     t=   195834.1
Qu      50213 E=     -405.0132009122 steps=  543 RMS= 0.84488E-03 Markov E=    -407.9598913     t=   195836.1
Qu      50214 E=     -405.4362132171 steps=  501 RMS= 0.87098E-03 Markov E=    -405.0132009     t=   195837.9
Qu      50215 E=     -391.0078732220 steps=  872 RMS= 0.93417E-03 Markov E=    -405.4362132     t=   195841.7
Qu      50216 E=     -392.1410686743 steps=  767 RMS= 0.90528E-03 Markov E=    -405.4362132     t=   195845.0
Qu      50217 E=     -401.6284447039 steps=  629 RMS= 0.94977E-03 Markov E=    -405.4362132     t=   195847.5
Qu      50218 E=     -387.6725326702 steps= 1609 RMS= 0.93695E-03 Markov E=    -405.4362132     t=   195855.5
Qu      50219 E=     -393.3263165375 steps=  456 RMS= 0.94812E-03 Markov E=    -405.4362132     t=   195857.0
Qu      50220 E=     -395.6432424396 steps=  458 RMS= 0.97148E-03 Markov E=    -405.4362132     t=   195858.5
Qu      50221 E=     -398.1606922336 steps=  647 RMS= 0.91557E-03 Markov E=    -405.4362132     t=   195861.1
Qu      50222 E=     -398.1607265892 steps=  611 RMS= 0.71119E-03 Markov E=    -405.4362132     t=   195863.5
Qu      50223 E=     -405.4361777479 steps=  655 RMS= 0.94196E-03 Markov E=    -405.4362132     t=   195866.1
Qu      50224 E=     -398.1607023325 steps=  787 RMS= 0.80980E-03 Markov E=    -405.4361777     t=   195869.5
Qu      50225 E=     -405.4361682691 steps=  366 RMS= 0.90351E-03 Markov E=    -405.4361777     t=   195870.6
Qu      50226 E=     -392.4155172868 steps=  460 RMS= 0.88433E-03 Markov E=    -405.4361683     t=   195872.1
Qu      50227 E=     -388.4198904274 steps=  802 RMS= 0.85129E-03 Markov E=    -405.4361683     t=   195875.5
Qu      50228 E=     -401.2693581083 steps=  686 RMS= 0.91061E-03 Markov E=    -405.4361683     t=   195878.3
Qu      50229 E=     -401.6283939418 steps=  522 RMS= 0.98290E-03 Markov E=    -405.4361683     t=   195880.2
Qu      50230 E=     -401.2502849164 steps=  501 RMS= 0.96037E-03 Markov E=    -405.4361683     t=   195882.0
Qu      50231 E=     -405.4361912043 steps=  332 RMS= 0.88183E-03 Markov E=    -405.4361683     t=   195882.9
Qu      50232 E=     -397.9013478918 steps=  910 RMS= 0.93096E-03 Markov E=    -405.4361912     t=   195886.9
Qu      50233 E=     2090.9443892699 steps=  744 RMS= 0.83882E-03 Markov E=    -405.4361912     t=   195890.1
Qu      50234 E=     -397.9794266418 steps=  723 RMS= 0.98101E-03 Markov E=    -405.4361912     t=   195893.1
Qu      50235 E=     -391.6673329753 steps= 1232 RMS= 0.90438E-03 Markov E=    -405.4361912     t=   195899.1
WARNING - Quench   50236  did not converge
Qu      50236 E=  1014865.0483464830 steps=10000 RMS= 0.18033     Markov E=    -405.4361912     t=   195955.7
Qu      50237 E=     -405.4361837837 steps=  358 RMS= 0.91199E-03 Markov E=    -405.4361912     t=   195956.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50238  did not converge
Qu      50238 E=   418590.9882082210 steps= 6896 RMS= 0.68726E-02 Markov E=    -405.4361838     t=   195995.8
Qu      50239 E=     -396.2827683683 steps=  596 RMS= 0.95452E-03 Markov E=    -405.4361838     t=   195998.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50240  did not converge
Qu      50240 E=   418576.5671268312 steps= 5789 RMS= 0.50931E-02 Markov E=    -405.4361838     t=   196031.1
Qu      50241 E=     -408.5790737617 steps=  422 RMS= 0.90547E-03 Markov E=    -405.4361838     t=   196032.4
Qu      50242 E=     2974.9844323223 steps=  578 RMS= 0.94243E-03 Markov E=    -408.5790738     t=   196034.6
Qu      50243 E=     -408.5790998036 steps=  376 RMS= 0.97005E-03 Markov E=    -408.5790738     t=   196035.7
Qu      50244 E=     -399.0019693071 steps=  531 RMS= 0.86903E-03 Markov E=    -408.5790998     t=   196037.5
Qu      50245 E=     -397.5137112281 steps=  761 RMS= 0.98806E-03 Markov E=    -408.5790998     t=   196040.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50246  did not converge
Qu      50246 E=   602971.0580779451 steps= 9536 RMS= 0.40353E-02 Markov E=    -408.5790998     t=   196095.2
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      50247 E=     -405.0132171301 steps=  773 RMS= 0.99756E-03 Markov E=    -408.5790998     t=   196098.5
Qu      50248 E=     -408.5790959113 steps=  435 RMS= 0.78001E-03 Markov E=    -408.5790998     t=   196099.9
Qu      50249 E=     3276.3804566502 steps=  700 RMS= 0.87993E-03 Markov E=    -408.5790959     t=   196102.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50250  did not converge
Qu      50250 E=   414870.5661581639 steps= 7700 RMS= 0.13281E-01 Markov E=    -408.5790959     t=   196146.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      50251 E=     -394.4586945740 steps= 1151 RMS= 0.87014E-03 Markov E=    -408.5790959     t=   196151.8
Qu      50252 E=     -405.3655957388 steps=  735 RMS= 0.99822E-03 Markov E=    -408.5790959     t=   196154.9
Qu      50253 E=     -405.3655342058 steps=  388 RMS= 0.99822E-03 Markov E=    -405.3655957     t=   196156.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50254  did not converge
Qu      50254 E=   418579.8279958397 steps= 7245 RMS= 0.14153E-02 Markov E=    -405.3655342     t=   196197.6
Qu      50255 E=     -405.3655400647 steps=  384 RMS= 0.95372E-03 Markov E=    -405.3655342     t=   196198.8
Qu      50256 E=     -403.1750318691 steps=  577 RMS= 0.99381E-03 Markov E=    -405.3655401     t=   196201.0
Qu      50257 E=     -405.3655423953 steps=  485 RMS= 0.91575E-03 Markov E=    -405.3655401     t=   196202.8
Qu      50258 E=   147600.9888536666 steps= 4259 RMS= 0.65866E-03 Markov E=    -405.3655424     t=   196226.2
Qu      50259 E=     -401.8298043014 steps=  708 RMS= 0.99768E-03 Markov E=    -405.3655424     t=   196229.1
Qu      50260 E=     -405.0132219133 steps=  724 RMS= 0.77470E-03 Markov E=    -405.3655424     t=   196232.1
Qu      50261 E=     -405.0131945824 steps=  418 RMS= 0.99856E-03 Markov E=    -405.0132219     t=   196233.4
Qu      50262 E=     -405.0132085680 steps=  389 RMS= 0.94176E-03 Markov E=    -405.0131946     t=   196234.6
Qu      50263 E=     -405.0131884531 steps=  467 RMS= 0.94490E-03 Markov E=    -405.0132086     t=   196236.2
Qu      50264 E=     -405.0166664223 steps=  549 RMS= 0.74394E-03 Markov E=    -405.0131885     t=   196238.2
Qu      50265 E=     -395.3756250628 steps=  729 RMS= 0.88770E-03 Markov E=    -405.0166664     t=   196241.3
Qu      50266 E=     -394.3773029277 steps=  754 RMS= 0.96924E-03 Markov E=    -405.0166664     t=   196244.4
Qu      50267 E=     -408.8967461644 steps=  648 RMS= 0.88229E-03 Markov E=    -405.0166664     t=   196246.9
Qu      50268 E=     -408.8966085018 steps=  357 RMS= 0.98472E-03 Markov E=    -408.8967462     t=   196248.0
Qu      50269 E=     -393.9006678140 steps=  501 RMS= 0.99307E-03 Markov E=    -408.8966085     t=   196249.8
Qu      50270 E=     -395.6268454677 steps=  432 RMS= 0.82906E-03 Markov E=    -408.8966085     t=   196251.2
Qu      50271 E=     -386.1589607323 steps=  793 RMS= 0.98912E-03 Markov E=    -408.8966085     t=   196254.6
Qu      50272 E=     -405.0171678877 steps=  658 RMS= 0.94612E-03 Markov E=    -408.8966085     t=   196257.3
Qu      50273 E=     -405.0132500770 steps=  588 RMS= 0.95901E-03 Markov E=    -408.8966085     t=   196259.5
Qu      50274 E=     -394.5919970482 steps=  757 RMS= 0.97073E-03 Markov E=    -408.8966085     t=   196262.8
Qu      50275 E=     -409.4807483878 steps=  418 RMS= 0.91151E-03 Markov E=    -408.8966085     t=   196264.1
Qu      50276 E=     -409.4956774920 steps=  712 RMS= 0.97914E-03 Markov E=    -409.4807484     t=   196267.1
Qu      50277 E=     -391.1398905004 steps=  760 RMS= 0.95986E-03 Markov E=    -409.4956775     t=   196270.3
Qu      50278 E=     -399.1411031599 steps=  521 RMS= 0.95003E-03 Markov E=    -409.4956775     t=   196272.2
Qu      50279 E=     -406.0490055146 steps=  390 RMS= 0.98427E-03 Markov E=    -409.4956775     t=   196273.4
Qu      50280 E=     -404.8334339435 steps=  433 RMS= 0.90351E-03 Markov E=    -409.4956775     t=   196274.8
WARNING - Quench   50281  did not converge
Qu      50281 E=   966772.1483033171 steps=10000 RMS=  2.6259     Markov E=    -409.4956775     t=   196330.8
Qu      50282 E=     -406.6855906116 steps=  667 RMS= 0.88608E-03 Markov E=    -409.4956775     t=   196333.5
Qu      50283 E=     -386.9452182901 steps=  696 RMS= 0.93282E-03 Markov E=    -409.4956775     t=   196336.3
Qu      50284 E=     -402.0875612548 steps=  452 RMS= 0.92478E-03 Markov E=    -409.4956775     t=   196337.9
Qu      50285 E=     -404.8118713730 steps=  389 RMS= 0.89457E-03 Markov E=    -409.4956775     t=   196339.1
Qu      50286 E=     -390.8467272123 steps=  598 RMS= 0.92066E-03 Markov E=    -409.4956775     t=   196341.4
Qu      50287 E=     -404.8118745545 steps=  433 RMS= 0.91169E-03 Markov E=    -409.4956775     t=   196342.9
Qu      50288 E=     -409.4956418498 steps=  372 RMS= 0.74409E-03 Markov E=    -409.4956775     t=   196344.0
Qu      50289 E=     -404.8118691462 steps=  420 RMS= 0.65208E-03 Markov E=    -409.4956418     t=   196345.3
Qu      50290 E=     -409.4956399682 steps=  479 RMS= 0.73575E-03 Markov E=    -404.8118691     t=   196347.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50291  did not converge
Qu      50291 E=   971910.8633339022 steps= 8471 RMS= 0.24123E-01 Markov E=    -409.4956400     t=   196394.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50292  did not converge
Qu      50292 E=     2924.6019195638 steps=  983 RMS= 0.76853E-01 Markov E=    -409.4956400     t=   196399.2
Qu      50293 E=     -375.1076917588 steps=  913 RMS= 0.88926E-03 Markov E=    -409.4956400     t=   196403.3
Qu      50294 E=     -409.4956154930 steps=  290 RMS= 0.98286E-03 Markov E=    -409.4956400     t=   196404.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50295  did not converge
Qu      50295 E=   407370.9089010802 steps= 8190 RMS= 0.45442E-02 Markov E=    -409.4956155     t=   196451.5
Qu      50296 E=     -405.0132174475 steps=  505 RMS= 0.98162E-03 Markov E=    -409.4956155     t=   196453.3
Qu      50297 E=     -389.4600554402 steps=  823 RMS= 0.86287E-03 Markov E=    -409.4956155     t=   196456.8
Qu      50298 E=     -404.8118387260 steps=  554 RMS= 0.94039E-03 Markov E=    -409.4956155     t=   196458.8
Qu      50299 E=     -390.3584401038 steps=  627 RMS= 0.70097E-03 Markov E=    -409.4956155     t=   196461.3
Qu      50300 E=     -401.6681245371 steps=  478 RMS= 0.89241E-03 Markov E=    -409.4956155     t=   196462.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench   50301  did not converge
Qu      50301 E=   971905.6151330484 steps=10000 RMS= 0.94442     Markov E=    -409.4956155     t=   196520.0
Qu      50302 E=     -399.9075882484 steps=  733 RMS= 0.92691E-03 Markov E=    -409.4956155     t=   196523.1
Qu      50303 E=     -409.4956297244 steps=  368 RMS= 0.96616E-03 Markov E=    -409.4956155     t=   196524.2
Qu      50304 E=     -398.5923670929 steps=  671 RMS= 0.99105E-03 Markov E=    -409.4956297     t=   196526.8
Qu      50305 E=     -392.5205292345 steps=  645 RMS= 0.98950E-03 Markov E=    -409.4956297     t=   196529.4
Qu      50306 E=     -370.7969653193 steps=  752 RMS= 0.81514E-03 Markov E=    -409.4956297     t=   196532.6
WARNING - Quench   50307  did not converge
Qu      50307 E=  1644863.3723671360 steps=10000 RMS=  5.4161     Markov E=    -409.4956297     t=   196589.5
Qu      50308 E=     -409.4956562907 steps=  444 RMS= 0.96009E-03 Markov E=    -409.4956297     t=   196590.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      50309 E=     -393.5454154878 steps=  634 RMS= 0.98097E-03 Markov E=    -409.4956563     t=   196593.6
Qu      50310 E=     -409.4956072702 steps=  296 RMS= 0.84521E-03 Markov E=    -409.4956563     t=   196594.4
Qu      50311 E=     -409.4807511100 steps=  492 RMS= 0.99170E-03 Markov E=    -409.4956073     t=   196596.1
Qu      50312 E=     -393.6225000697 steps=  839 RMS= 0.93953E-03 Markov E=    -409.4807511     t=   196599.8
Qu      50313 E=     -388.8374713680 steps=  662 RMS= 0.89668E-03 Markov E=    -409.4807511     t=   196602.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50314  did not converge
Qu      50314 E=   417960.6464370987 steps= 8868 RMS= 0.37788E-02 Markov E=    -409.4807511     t=   196652.9
Qu      50315 E=     -405.0526971209 steps=  401 RMS= 0.93298E-03 Markov E=    -409.4807511     t=   196654.2
Qu      50316 E=     -405.0527349835 steps=  627 RMS= 0.76457E-03 Markov E=    -409.4807511     t=   196656.7
Qu      50317 E=     3291.0322068992 steps=  858 RMS= 0.80493E-03 Markov E=    -409.4807511     t=   196660.4
Qu      50318 E=     -383.5893056878 steps= 1046 RMS= 0.92577E-03 Markov E=    -409.4807511     t=   196665.1
Qu      50319 E=     -382.2032475605 steps= 1087 RMS= 0.89320E-03 Markov E=    -409.4807511     t=   196670.1
Qu      50320 E=     -405.0527175764 steps=  409 RMS= 0.86286E-03 Markov E=    -409.4807511     t=   196671.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50321  did not converge
Qu      50321 E=   407365.9127381199 steps= 6084 RMS= 0.38158E-02 Markov E=    -409.4807511     t=   196706.4
Qu      50322 E=     3285.2700937150 steps=  805 RMS= 0.96319E-03 Markov E=    -409.4807511     t=   196709.8
Qu      50323 E=     -392.7444194271 steps=  662 RMS= 0.83037E-03 Markov E=    -409.4807511     t=   196712.4
Qu      50324 E=     -404.8118711971 steps=  444 RMS= 0.88913E-03 Markov E=    -409.4807511     t=   196713.8
Qu      50325 E=     -398.8117447085 steps=  551 RMS= 0.87747E-03 Markov E=    -409.4807511     t=   196715.8
Qu      50326 E=     -408.5790776714 steps=  447 RMS= 0.89506E-03 Markov E=    -409.4807511     t=   196717.3
Qu      50327 E=   147672.0489251210 steps= 4646 RMS= 0.97313E-03 Markov E=    -408.5790777     t=   196743.6
Qu      50328 E=     -405.3795221805 steps=  522 RMS= 0.99345E-03 Markov E=    -408.5790777     t=   196745.5
Qu      50329 E=     -405.3655424769 steps=  517 RMS= 0.89975E-03 Markov E=    -408.5790777     t=   196747.3
Qu      50330 E=     -403.8732448183 steps=  410 RMS= 0.98709E-03 Markov E=    -405.3655425     t=   196748.6
Qu      50331 E=     -402.6568964752 steps=  413 RMS= 0.88969E-03 Markov E=    -403.8732448     t=   196749.9
Qu      50332 E=     -380.5113069508 steps=  640 RMS= 0.95144E-03 Markov E=    -403.8732448     t=   196752.5
Qu      50333 E=     -381.4383393575 steps=  588 RMS= 0.71063E-03 Markov E=    -403.8732448     t=   196754.7
Qu      50334 E=     -398.4905712124 steps=  376 RMS= 0.82483E-03 Markov E=    -403.8732448     t=   196755.8
Qu      50335 E=     -396.6068882701 steps=  483 RMS= 0.70281E-03 Markov E=    -403.8732448     t=   196757.5
Qu      50336 E=     -401.6235409297 steps=  510 RMS= 0.93524E-03 Markov E=    -403.8732448     t=   196759.3
Qu      50337 E=     -402.6569009925 steps=  455 RMS= 0.89633E-03 Markov E=    -401.6235409     t=   196760.8
Qu      50338 E=     -402.6568710393 steps=  296 RMS= 0.83508E-03 Markov E=    -402.6569010     t=   196761.6
Qu      50339 E=     -387.7204333984 steps=  618 RMS= 0.94337E-03 Markov E=    -402.6568710     t=   196764.1
Qu      50340 E=     -401.1578931739 steps=  723 RMS= 0.87891E-03 Markov E=    -402.6568710     t=   196767.2
Qu      50341 E=     -387.2055164340 steps=  513 RMS= 0.98636E-03 Markov E=    -401.1578932     t=   196769.0
Qu      50342 E=     -401.1579813274 steps=  379 RMS= 0.98539E-03 Markov E=    -401.1578932     t=   196770.1
Qu      50343 E=     -397.1278788917 steps=  470 RMS= 0.87512E-03 Markov E=    -401.1579813     t=   196771.7
Qu      50344 E=     -401.1579611772 steps=  342 RMS= 0.95204E-03 Markov E=    -401.1579813     t=   196772.7
Qu      50345 E=     -387.9841460183 steps=  979 RMS= 0.83072E-03 Markov E=    -401.1579612     t=   196777.0
Qu      50346 E=     -391.9866579573 steps=  656 RMS= 0.92723E-03 Markov E=    -401.1579612     t=   196779.6
Qu      50347 E=     -405.2091662784 steps=  426 RMS= 0.97371E-03 Markov E=    -401.1579612     t=   196781.0
Qu      50348 E=     -400.5558429336 steps=  556 RMS= 0.90736E-03 Markov E=    -405.2091663     t=   196783.1
Qu      50349 E=     -405.2091718122 steps=  383 RMS= 0.86277E-03 Markov E=    -405.2091663     t=   196784.2
Qu      50350 E=     -405.2170866008 steps=  746 RMS= 0.88290E-03 Markov E=    -405.2091718     t=   196787.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      50351 E=     -395.4982155084 steps=  767 RMS= 0.92937E-03 Markov E=    -405.2170866     t=   196790.6
WARNING - Quench   50352  did not converge
Qu      50352 E=   942165.9526047200 steps=10000 RMS=  2.0869     Markov E=    -405.2170866     t=   196847.9
Qu      50353 E=     3310.7667377085 steps=  535 RMS= 0.94712E-03 Markov E=    -405.2170866     t=   196849.9
Qu      50354 E=     -386.6332866823 steps=  576 RMS= 0.92597E-03 Markov E=    -405.2170866     t=   196852.1
Qu      50355 E=     -405.2091174460 steps=  364 RMS= 0.78494E-03 Markov E=    -405.2170866     t=   196853.1
Qu      50356 E=     -400.5482098236 steps=  388 RMS= 0.94561E-03 Markov E=    -405.2091174     t=   196854.3
Qu      50357 E=     -391.0797530320 steps=  425 RMS= 0.92724E-03 Markov E=    -405.2091174     t=   196855.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50358  did not converge
Qu      50358 E=   407360.0442079474 steps= 7188 RMS= 0.33388E-02 Markov E=    -405.2091174     t=   196896.2
Qu      50359 E=     -405.2091672235 steps=  525 RMS= 0.86726E-03 Markov E=    -405.2091174     t=   196898.1
Qu      50360 E=     -393.7081709126 steps=  623 RMS= 0.71234E-03 Markov E=    -405.2091672     t=   196900.5
Qu      50361 E=     -405.2091536698 steps=  415 RMS= 0.99279E-03 Markov E=    -405.2091672     t=   196901.8
Qu      50362 E=     -401.4824105744 steps=  941 RMS= 0.90222E-03 Markov E=    -405.2091537     t=   196906.0
Qu      50363 E=     -401.7888377015 steps=  449 RMS= 0.90501E-03 Markov E=    -405.2091537     t=   196907.5
Qu      50364 E=     -403.8732472447 steps=  449 RMS= 0.97707E-03 Markov E=    -405.2091537     t=   196909.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50365  did not converge
Qu      50365 E=   557885.9851591196 steps= 6317 RMS= 0.13305E-01 Markov E=    -405.2091537     t=   196945.1
Qu      50366 E=     -400.0178447159 steps=  636 RMS= 0.86471E-03 Markov E=    -405.2091537     t=   196947.6
Qu      50367 E=     1191.2599666855 steps=  692 RMS= 0.89396E-03 Markov E=    -405.2091537     t=   196950.3
Qu      50368 E=     -405.2091629316 steps=  381 RMS= 0.99204E-03 Markov E=    -405.2091537     t=   196951.5
Qu      50369 E=     -405.2091511290 steps=  424 RMS= 0.92660E-03 Markov E=    -405.2091629     t=   196952.8
Qu      50370 E=     -404.9984299155 steps=  786 RMS= 0.92941E-03 Markov E=    -405.2091511     t=   196956.2
Qu      50371 E=     -400.5482160192 steps=  446 RMS= 0.95879E-03 Markov E=    -404.9984299     t=   196957.7
Qu      50372 E=     -405.2091668115 steps=  674 RMS= 0.96724E-03 Markov E=    -404.9984299     t=   196960.4
Qu      50373 E=     -405.2091415137 steps=  391 RMS= 0.90795E-03 Markov E=    -405.2091668     t=   196961.6
Qu      50374 E=     -398.9736606829 steps=  827 RMS= 0.96386E-03 Markov E=    -405.2091415     t=   196965.1
Qu      50375 E=     -395.7830734765 steps=  517 RMS= 0.92089E-03 Markov E=    -405.2091415     t=   196966.9
Qu      50376 E=     -389.5086379144 steps=  543 RMS= 0.69492E-03 Markov E=    -405.2091415     t=   196968.9
Qu      50377 E=     -396.8809780933 steps=  712 RMS= 0.49495E-03 Markov E=    -405.2091415     t=   196971.7
Qu      50378 E=     -405.2091703289 steps=  378 RMS= 0.85802E-03 Markov E=    -405.2091415     t=   196972.9
Qu      50379 E=     -401.4038333150 steps=  535 RMS= 0.83347E-03 Markov E=    -405.2091703     t=   196974.8
Qu      50380 E=     -405.8293726705 steps=  567 RMS= 0.90529E-03 Markov E=    -405.2091703     t=   196977.0
Qu      50381 E=     -385.6163661187 steps=  597 RMS= 0.71155E-03 Markov E=    -405.8293727     t=   196979.3
WARNING - Quench   50382  did not converge
Qu      50382 E=  1644867.4100394000 steps=10000 RMS=  10.336     Markov E=    -405.8293727     t=   197036.4
Qu      50383 E=     -405.8293730857 steps=  684 RMS= 0.97445E-03 Markov E=    -405.8293727     t=   197039.3
Qu      50384 E=     -402.6520294365 steps=  932 RMS= 0.82234E-03 Markov E=    -405.8293731     t=   197043.6
Qu      50385 E=     -388.3429844144 steps=  834 RMS= 0.61040E-03 Markov E=    -405.8293731     t=   197047.1
Qu      50386 E=     -403.6404628220 steps=  430 RMS= 0.92938E-03 Markov E=    -405.8293731     t=   197048.5
Qu      50387 E=     -401.3675062113 steps=  510 RMS= 0.96556E-03 Markov E=    -405.8293731     t=   197050.3
WARNING - Quench   50388  did not converge
Qu      50388 E=  2740825.8523647020 steps=10000 RMS=  5.1473     Markov E=    -405.8293731     t=   197108.2
Qu      50389 E=     -403.6406487266 steps=  731 RMS= 0.98952E-03 Markov E=    -405.8293731     t=   197111.3
Qu      50390 E=     -405.6534055794 steps=  410 RMS= 0.88141E-03 Markov E=    -403.6406487     t=   197112.6
Qu      50391 E=     -405.6534151262 steps=  536 RMS= 0.95297E-03 Markov E=    -405.6534056     t=   197114.6
Qu      50392 E=     -405.6533900816 steps=  661 RMS= 0.99283E-03 Markov E=    -405.6534151     t=   197117.4
Qu      50393 E=     -400.2571992077 steps=  624 RMS= 0.93154E-03 Markov E=    -405.6533901     t=   197119.9
Qu      50394 E=     -398.0957456971 steps=  645 RMS= 0.91404E-03 Markov E=    -405.6533901     t=   197122.5
Qu      50395 E=     -394.1117092426 steps=  522 RMS= 0.95661E-03 Markov E=    -405.6533901     t=   197124.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50396  did not converge
Qu      50396 E=  1644853.5868236680 steps= 6713 RMS= 0.34439E-01 Markov E=    -405.6533901     t=   197163.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50397  did not converge
Qu      50397 E=   557868.3138923014 steps= 5315 RMS= 0.63687E-02 Markov E=    -405.6533901     t=   197193.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50398  did not converge
Qu      50398 E=  2740819.3677689480 steps= 3883 RMS= 0.13817     Markov E=    -405.6533901     t=   197215.2
Qu      50399 E=     -405.6533873592 steps=  321 RMS= 0.90383E-03 Markov E=    -405.6533901     t=   197216.1
WARNING - Quench   50400  did not converge
Qu      50400 E=   966952.5168165055 steps=10000 RMS=  1.1162     Markov E=    -405.6533874     t=   197272.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      50401 E=     -395.6312444136 steps=  445 RMS= 0.95444E-03 Markov E=    -405.6533874     t=   197274.3
Qu      50402 E=     -405.6533918898 steps=  459 RMS= 0.99013E-03 Markov E=    -405.6533874     t=   197275.8
Qu      50403 E=     -392.8876835985 steps=  490 RMS= 0.97825E-03 Markov E=    -405.6533919     t=   197277.5
Qu      50404 E=     -393.0222796745 steps=  784 RMS= 0.84977E-03 Markov E=    -405.6533919     t=   197280.8
Qu      50405 E=     -389.3625056594 steps=  949 RMS= 0.76713E-03 Markov E=    -405.6533919     t=   197285.1
Qu      50406 E=     1191.5808890079 steps= 1212 RMS= 0.88542E-03 Markov E=    -405.6533919     t=   197290.9
Qu      50407 E=     -405.6542460456 steps=  536 RMS= 0.93326E-03 Markov E=    -405.6533919     t=   197292.9
Qu      50408 E=     -401.9617722728 steps=  666 RMS= 0.99370E-03 Markov E=    -405.6542460     t=   197295.6
Qu      50409 E=     -400.9980481103 steps=  453 RMS= 0.91076E-03 Markov E=    -405.6542460     t=   197297.1
Qu      50410 E=     -405.6534177730 steps=  496 RMS= 0.99555E-03 Markov E=    -405.6542460     t=   197298.8
Qu      50411 E=     -400.6129464182 steps=  420 RMS= 0.70981E-03 Markov E=    -405.6534178     t=   197300.2
Qu      50412 E=     -380.3205967624 steps=  626 RMS= 0.92860E-03 Markov E=    -405.6534178     t=   197302.7
Qu      50413 E=     -391.5154549514 steps=  679 RMS= 0.96769E-03 Markov E=    -405.6534178     t=   197305.4
Qu      50414 E=     -405.6534131625 steps=  447 RMS= 0.99095E-03 Markov E=    -405.6534178     t=   197306.9
Qu      50415 E=     -401.9351099609 steps=  549 RMS= 0.97504E-03 Markov E=    -405.6534132     t=   197309.0
Qu      50416 E=     -405.6534073973 steps=  362 RMS= 0.99994E-03 Markov E=    -405.6534132     t=   197310.0
Qu      50417 E=     -370.3119503379 steps=  723 RMS= 0.77116E-03 Markov E=    -405.6534074     t=   197313.0
Qu      50418 E=     -405.6534004447 steps=  376 RMS= 0.87226E-03 Markov E=    -405.6534074     t=   197314.1
Qu      50419 E=     -405.6533966032 steps=  309 RMS= 0.97740E-03 Markov E=    -405.6534004     t=   197315.0
Qu      50420 E=     -385.7463907580 steps=  841 RMS= 0.34607E-03 Markov E=    -405.6533966     t=   197318.5
Qu      50421 E=     -405.6534114026 steps=  516 RMS= 0.96985E-03 Markov E=    -405.6533966     t=   197320.4
Qu      50422 E=     -388.2832337897 steps=  715 RMS= 0.90080E-03 Markov E=    -405.6534114     t=   197323.3
Qu      50423 E=     1579.2002830636 steps=  581 RMS= 0.92975E-03 Markov E=    -405.6534114     t=   197325.5
Qu      50424 E=     -399.1939987183 steps=  452 RMS= 0.83036E-03 Markov E=    -405.6534114     t=   197327.0
Qu      50425 E=     -376.8781862632 steps=  870 RMS= 0.96892E-03 Markov E=    -405.6534114     t=   197330.9
Qu      50426 E=     -401.7635614880 steps=  653 RMS= 0.78709E-03 Markov E=    -405.6534114     t=   197333.6
Qu      50427 E=     -405.6534109672 steps=  443 RMS= 0.97847E-03 Markov E=    -405.6534114     t=   197335.0
Qu      50428 E=     -399.7291205501 steps=  701 RMS= 0.90641E-03 Markov E=    -405.6534110     t=   197337.9
Qu      50429 E=     -405.6534048206 steps=  616 RMS= 0.96257E-03 Markov E=    -405.6534110     t=   197340.4
Qu      50430 E=     -405.6534133835 steps=  649 RMS= 0.94886E-03 Markov E=    -405.6534048     t=   197343.0
Qu      50431 E=     -401.0234007475 steps=  744 RMS= 0.87549E-03 Markov E=    -405.6534134     t=   197346.1
Qu      50432 E=   147603.9627306218 steps= 4359 RMS= 0.60605E-03 Markov E=    -405.6534134     t=   197370.4
Qu      50433 E=     -405.6835947939 steps=  531 RMS= 0.98599E-03 Markov E=    -405.6534134     t=   197372.4
Qu      50434 E=     -400.9980053760 steps=  392 RMS= 0.95177E-03 Markov E=    -405.6835948     t=   197373.7
Qu      50435 E=     -397.2183246794 steps=  903 RMS= 0.99266E-03 Markov E=    -400.9980054     t=   197377.6
Qu      50436 E=     -403.4819230677 steps=  846 RMS= 0.90647E-03 Markov E=    -400.9980054     t=   197381.3
Qu      50437 E=     -400.9980490674 steps=  439 RMS= 0.99785E-03 Markov E=    -403.4819231     t=   197382.7
Qu      50438 E=     -396.2762141459 steps=  743 RMS= 0.90581E-03 Markov E=    -403.4819231     t=   197385.7
Qu      50439 E=     2101.8514587236 steps=  500 RMS= 0.88132E-03 Markov E=    -403.4819231     t=   197387.4
Qu      50440 E=     -403.4508545219 steps=  364 RMS= 0.99012E-03 Markov E=    -403.4819231     t=   197388.5
Qu      50441 E=     2097.9847969747 steps=  858 RMS= 0.75702E-03 Markov E=    -403.4508545     t=   197392.1
Qu      50442 E=     -392.4953524896 steps=  587 RMS= 0.98918E-03 Markov E=    -403.4508545     t=   197394.3
Qu      50443 E=     -394.5370980420 steps=  510 RMS= 0.92484E-03 Markov E=    -403.4508545     t=   197396.1
Qu      50444 E=     -403.4508452601 steps=  401 RMS= 0.95244E-03 Markov E=    -403.4508545     t=   197397.4
Qu      50445 E=     -391.0481596814 steps=  452 RMS= 0.90879E-03 Markov E=    -403.4508453     t=   197398.9
WARNING - Quench   50446  did not converge
Qu      50446 E=   919923.6589800491 steps=10000 RMS=  3.2413     Markov E=    -403.4508453     t=   197455.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50447  did not converge
Qu      50447 E=     -384.9880807962 steps=  990 RMS= 0.57765E-01 Markov E=    -403.4508453     t=   197460.1
Qu      50448 E=     -403.4508416155 steps=  386 RMS= 0.98661E-03 Markov E=    -403.4508453     t=   197461.3
Qu      50449 E=     -379.2026869060 steps=  692 RMS= 0.88117E-03 Markov E=    -403.4508416     t=   197464.0
Qu      50450 E=     -390.2204794824 steps=  670 RMS= 0.98089E-03 Markov E=    -403.4508416     t=   197466.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      50451 E=     -385.4275388175 steps=  483 RMS= 0.98350E-03 Markov E=    -403.4508416     t=   197468.4
Qu      50452 E=     -390.7311340323 steps=  455 RMS= 0.78859E-03 Markov E=    -403.4508416     t=   197469.9
Qu      50453 E=     -403.4506126872 steps=  740 RMS= 0.91204E-03 Markov E=    -403.4508416     t=   197473.0
Qu      50454 E=     -382.1582548644 steps=  795 RMS= 0.92700E-03 Markov E=    -403.4506127     t=   197476.4
Qu      50455 E=     -390.7318493919 steps=  519 RMS= 0.99625E-03 Markov E=    -403.4506127     t=   197478.3
Qu      50456 E=     -395.1973399366 steps=  756 RMS= 0.82492E-03 Markov E=    -403.4506127     t=   197481.5
Qu      50457 E=     -396.1833219677 steps=  518 RMS= 0.96361E-03 Markov E=    -403.4506127     t=   197483.4
Qu      50458 E=     -395.3365575421 steps=  416 RMS= 0.82829E-03 Markov E=    -403.4506127     t=   197484.7
Qu      50459 E=     -395.2343539151 steps=  896 RMS= 0.84681E-03 Markov E=    -403.4506127     t=   197488.6
Qu      50460 E=     3307.3877887802 steps=  691 RMS= 0.97777E-03 Markov E=    -403.4506127     t=   197491.5
Qu      50461 E=     -405.8294078453 steps=  518 RMS= 0.89894E-03 Markov E=    -403.4506127     t=   197493.3
Qu      50462 E=     -404.6401117966 steps=  614 RMS= 0.91919E-03 Markov E=    -405.8294078     t=   197495.7
Qu      50463 E=     -409.8199150771 steps=  594 RMS= 0.92017E-03 Markov E=    -404.6401118     t=   197497.9
Qu      50464 E=     2109.4873709880 steps=  807 RMS= 0.99648E-03 Markov E=    -409.8199151     t=   197501.4
Qu      50465 E=     -387.5719679118 steps=  965 RMS= 0.84771E-03 Markov E=    -409.8199151     t=   197505.4
Qu      50466 E=     -398.9871695581 steps=  659 RMS= 0.95766E-03 Markov E=    -409.8199151     t=   197508.1
Qu      50467 E=     -399.0205799995 steps=  483 RMS= 0.75794E-03 Markov E=    -409.8199151     t=   197509.8
Qu      50468 E=     -390.0047337620 steps=  684 RMS= 0.87839E-03 Markov E=    -409.8199151     t=   197512.4
Qu      50469 E=     -386.3991985730 steps=  887 RMS= 0.62344E-03 Markov E=    -409.8199151     t=   197516.4
Qu      50470 E=     -409.8198884439 steps=  327 RMS= 0.99527E-03 Markov E=    -409.8199151     t=   197517.3
Qu      50471 E=     -404.2877318841 steps= 1364 RMS= 0.90746E-03 Markov E=    -409.8198884     t=   197523.8
Qu      50472 E=     -409.8397849934 steps=  605 RMS= 0.91798E-03 Markov E=    -409.8198884     t=   197526.1
Qu      50473 E=     -399.5513039692 steps=  438 RMS= 0.99290E-03 Markov E=    -409.8397850     t=   197527.6
Qu      50474 E=     -405.2712102551 steps=  554 RMS= 0.98669E-03 Markov E=    -409.8397850     t=   197529.6
Qu      50475 E=     -405.2824589041 steps=  913 RMS= 0.89970E-03 Markov E=    -409.8397850     t=   197533.6
Qu      50476 E=     -409.8397972055 steps=  432 RMS= 0.99494E-03 Markov E=    -409.8397850     t=   197535.0
Qu      50477 E=     -388.2311897770 steps=  843 RMS= 0.92680E-03 Markov E=    -409.8397972     t=   197538.7
Qu      50478 E=     -405.2707671786 steps=  393 RMS= 0.77473E-03 Markov E=    -409.8397972     t=   197539.9
Qu      50479 E=     -405.2707837375 steps=  412 RMS= 0.88665E-03 Markov E=    -409.8397972     t=   197541.2
Qu      50480 E=     -409.8398002226 steps=  739 RMS= 0.66619E-03 Markov E=    -405.2707837     t=   197544.4
Qu      50481 E=     -397.0667216224 steps=  585 RMS= 0.85968E-03 Markov E=    -409.8398002     t=   197546.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50482  did not converge
Qu      50482 E=     -377.5415726752 steps=  993 RMS= 0.83667E-02 Markov E=    -409.8398002     t=   197551.3
Qu      50483 E=     -409.8397893502 steps=  390 RMS= 0.99042E-03 Markov E=    -409.8398002     t=   197552.5
Qu      50484 E=     -400.5048707127 steps=  545 RMS= 0.97128E-03 Markov E=    -409.8397894     t=   197554.5
Qu      50485 E=     -390.9808381011 steps=  707 RMS= 0.97341E-03 Markov E=    -409.8397894     t=   197557.4
Qu      50486 E=     -400.5050954743 steps=  687 RMS= 0.73533E-03 Markov E=    -409.8397894     t=   197560.3
Qu      50487 E=     2090.1141693911 steps=  917 RMS= 0.92531E-03 Markov E=    -409.8397894     t=   197564.4
Qu      50488 E=     -405.2707783065 steps=  435 RMS= 0.96260E-03 Markov E=    -409.8397894     t=   197565.8
Qu      50489 E=     -405.2707645222 steps=  355 RMS= 0.96286E-03 Markov E=    -405.2707783     t=   197566.9
Qu      50490 E=     -382.0005762688 steps=  835 RMS= 0.52100E-03 Markov E=    -405.2707645     t=   197570.4
WARNING - Quench   50491  did not converge
Qu      50491 E=  1488111.2814284050 steps=10000 RMS= 0.14663     Markov E=    -405.2707645     t=   197627.2
Qu      50492 E=     -405.2707637950 steps=  400 RMS= 0.99036E-03 Markov E=    -405.2707645     t=   197628.5
Qu      50493 E=     -405.2707353923 steps=  434 RMS= 0.98355E-03 Markov E=    -405.2707638     t=   197629.8
Qu      50494 E=     -393.7587458646 steps=  526 RMS= 0.93411E-03 Markov E=    -405.2707354     t=   197631.8
Qu      50495 E=     -389.9644236162 steps=  982 RMS= 0.82209E-03 Markov E=    -405.2707354     t=   197636.2
Qu      50496 E=     -386.7200431918 steps=  679 RMS= 0.98226E-03 Markov E=    -405.2707354     t=   197638.9
Qu      50497 E=     -409.8397997702 steps=  426 RMS= 0.94217E-03 Markov E=    -405.2707354     t=   197640.2
Qu      50498 E=     -398.7344803746 steps=  917 RMS= 0.92942E-03 Markov E=    -409.8397998     t=   197644.3
Qu      50499 E=     -392.9729127609 steps=  711 RMS= 0.93406E-03 Markov E=    -409.8397998     t=   197646.8
Qu      50500 E=     -404.2960792487 steps=  874 RMS= 0.83322E-03 Markov E=    -409.8397998     t=   197649.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      50501 E=     -395.3691173699 steps=  464 RMS= 0.69534E-03 Markov E=    -409.8397998     t=   197651.3
Qu      50502 E=     -405.3001036514 steps=  573 RMS= 0.98813E-03 Markov E=    -409.8397998     t=   197653.1
Qu      50503 E=     -396.3364066340 steps=  316 RMS= 0.98386E-03 Markov E=    -409.8397998     t=   197653.9
Qu      50504 E=     -400.5050869120 steps=  416 RMS= 0.99194E-03 Markov E=    -409.8397998     t=   197655.1
Qu      50505 E=     -409.8397592064 steps=  322 RMS= 0.87551E-03 Markov E=    -409.8397998     t=   197655.9
Qu      50506 E=     -392.8521857364 steps=  654 RMS= 0.77848E-03 Markov E=    -409.8397592     t=   197658.1
Qu      50507 E=     -398.8719915146 steps=  458 RMS= 0.98058E-03 Markov E=    -409.8397592     t=   197659.4
Qu      50508 E=     -405.2707740483 steps=  433 RMS= 0.85082E-03 Markov E=    -409.8397592     t=   197660.6
Qu      50509 E=     -409.8397895084 steps=  342 RMS= 0.97671E-03 Markov E=    -409.8397592     t=   197661.5
Qu      50510 E=     -409.8398058159 steps=  538 RMS= 0.94981E-03 Markov E=    -409.8397895     t=   197663.2
Qu      50511 E=     -409.8397728270 steps=  395 RMS= 0.99201E-03 Markov E=    -409.8398058     t=   197664.3
Qu      50512 E=     -409.8397876240 steps=  321 RMS= 0.91558E-03 Markov E=    -409.8397728     t=   197665.2
Qu      50513 E=     -391.1478864046 steps=  417 RMS= 0.83352E-03 Markov E=    -409.8397876     t=   197666.3
Qu      50514 E=     -409.8397831666 steps=  310 RMS= 0.99737E-03 Markov E=    -409.8397876     t=   197667.1
Qu      50515 E=     -391.3747659497 steps=  473 RMS= 0.99141E-03 Markov E=    -409.8397832     t=   197668.5
Qu      50516 E=     -391.3184054131 steps=  748 RMS= 0.98365E-03 Markov E=    -409.8397832     t=   197671.2
Qu      50517 E=     -405.2895660414 steps=  707 RMS= 0.97993E-03 Markov E=    -409.8397832     t=   197673.6
Qu      50518 E=     -389.4450658156 steps=  844 RMS= 0.86980E-03 Markov E=    -409.8397832     t=   197676.6
Qu      50519 E=     -409.8397971931 steps=  545 RMS= 0.95195E-03 Markov E=    -409.8397832     t=   197678.4
Qu      50520 E=     -402.1229038661 steps=  453 RMS= 0.95442E-03 Markov E=    -409.8397972     t=   197679.7
Qu      50521 E=     -405.1870381351 steps=  847 RMS= 0.71299E-03 Markov E=    -409.8397972     t=   197682.7
Qu      50522 E=     -409.8398472377 steps=  594 RMS= 0.84602E-03 Markov E=    -409.8397972     t=   197684.7
Qu      50523 E=     -409.8199021029 steps=  376 RMS= 0.98790E-03 Markov E=    -409.8398472     t=   197685.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50524  did not converge
Qu      50524 E=   407361.8846698285 steps= 4906 RMS= 0.34323E-02 Markov E=    -409.8199021     t=   197708.3
Qu      50525 E=     -407.1307563916 steps=  459 RMS= 0.99413E-03 Markov E=    -409.8199021     t=   197709.6
Qu      50526 E=     -394.6889714140 steps=  711 RMS= 0.94965E-03 Markov E=    -409.8199021     t=   197712.1
Qu      50527 E=     -406.8829861698 steps=  597 RMS= 0.83467E-03 Markov E=    -409.8199021     t=   197714.1
Qu      50528 E=     -409.8199006297 steps=  381 RMS= 0.92327E-03 Markov E=    -409.8199021     t=   197715.1
Qu      50529 E=     -409.8199077811 steps=  560 RMS= 0.90005E-03 Markov E=    -409.8199006     t=   197716.9
Qu      50530 E=     -405.5117721895 steps=  411 RMS= 0.98559E-03 Markov E=    -409.8199078     t=   197718.0
Qu      50531 E=     -409.8199024867 steps=  320 RMS= 0.96715E-03 Markov E=    -409.8199078     t=   197718.8
Qu      50532 E=     -409.8199178266 steps=  728 RMS= 0.74629E-03 Markov E=    -409.8199025     t=   197721.4
Qu      50533 E=     -405.5380976018 steps=  553 RMS= 0.89642E-03 Markov E=    -409.8199178     t=   197723.1
Qu      50534 E=     -392.8328870791 steps=  646 RMS= 0.98056E-03 Markov E=    -409.8199178     t=   197725.3
Qu      50535 E=     -409.8199085288 steps=  380 RMS= 0.95763E-03 Markov E=    -409.8199178     t=   197726.3
Qu      50536 E=     -408.9207435914 steps=  580 RMS= 0.94031E-03 Markov E=    -409.8199085     t=   197728.2
Qu      50537 E=     -400.5990359754 steps=  511 RMS= 0.90365E-03 Markov E=    -408.9207436     t=   197729.8
Qu      50538 E=     -403.1103265386 steps=  373 RMS= 0.95854E-03 Markov E=    -408.9207436     t=   197730.8
Qu      50539 E=     -408.9207315058 steps=  404 RMS= 0.76860E-03 Markov E=    -408.9207436     t=   197731.9
Qu      50540 E=     -389.0464281193 steps=  436 RMS= 0.73894E-03 Markov E=    -408.9207315     t=   197733.1
Qu      50541 E=     -394.0614313715 steps=  479 RMS= 0.95250E-03 Markov E=    -408.9207315     t=   197734.6
Qu      50542 E=     -405.8525283918 steps=  793 RMS= 0.92182E-03 Markov E=    -408.9207315     t=   197737.4
Qu      50543 E=     -405.8294130702 steps=  517 RMS= 0.90913E-03 Markov E=    -408.9207315     t=   197739.0
Qu      50544 E=     -408.9207284711 steps=  422 RMS= 0.97574E-03 Markov E=    -408.9207315     t=   197740.2
Qu      50545 E=     -389.5863171840 steps=  455 RMS= 0.90074E-03 Markov E=    -408.9207285     t=   197741.5
Qu      50546 E=     -405.4773326374 steps=  580 RMS= 0.98820E-03 Markov E=    -408.9207285     t=   197743.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50547  did not converge
Qu      50547 E=   725778.9877618005 steps= 4646 RMS= 0.96100E-02 Markov E=    -408.9207285     t=   197764.6
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      50548 E=     -386.9882950445 steps=  686 RMS= 0.83747E-03 Markov E=    -408.9207285     t=   197767.0
Qu      50549 E=     -389.8158323294 steps=  765 RMS= 0.92367E-03 Markov E=    -408.9207285     t=   197769.7
Qu      50550 E=     -405.8294118372 steps=  520 RMS= 0.87063E-03 Markov E=    -408.9207285     t=   197771.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      50551 E=     -390.1306545602 steps=  494 RMS= 0.89896E-03 Markov E=    -408.9207285     t=   197772.8
Qu      50552 E=     -405.4774384728 steps=  884 RMS= 0.64253E-03 Markov E=    -408.9207285     t=   197776.0
Qu      50553 E=     -405.8293851104 steps=  389 RMS= 0.98571E-03 Markov E=    -408.9207285     t=   197777.0
Qu      50554 E=     -395.7216128845 steps=  546 RMS= 0.91248E-03 Markov E=    -405.8293851     t=   197778.7
Qu      50555 E=     -401.8030127732 steps=  920 RMS= 0.90976E-03 Markov E=    -405.8293851     t=   197782.2
Qu      50556 E=     -402.4127473859 steps=  456 RMS= 0.95372E-03 Markov E=    -405.8293851     t=   197783.5
Qu      50557 E=     -405.6631098170 steps=  500 RMS= 0.88673E-03 Markov E=    -405.8293851     t=   197785.0
WARNING - Quench   50558  did not converge
Qu      50558 E=   940240.3990660766 steps=10000 RMS=  2.6246     Markov E=    -405.6631098     t=   197831.0
Qu      50559 E=     -405.6533987006 steps=  384 RMS= 0.95990E-03 Markov E=    -405.6631098     t=   197832.0
Qu      50560 E=     -405.6672051799 steps=  682 RMS= 0.94374E-03 Markov E=    -405.6533987     t=   197834.4
Qu      50561 E=     -404.2057874633 steps=  503 RMS= 0.73179E-03 Markov E=    -405.6672052     t=   197835.9
Qu      50562 E=     -396.0145758120 steps=  520 RMS= 0.93747E-03 Markov E=    -404.2057875     t=   197837.5
Qu      50563 E=     -404.2057832122 steps=  323 RMS= 0.91885E-03 Markov E=    -404.2057875     t=   197838.3
Qu      50564 E=     -405.6016474801 steps=  434 RMS= 0.98118E-03 Markov E=    -404.2057832     t=   197839.6
Qu      50565 E=     -402.6105372117 steps=  693 RMS= 0.97379E-03 Markov E=    -405.6016475     t=   197842.0
Qu      50566 E=     -392.7876885219 steps=  714 RMS= 0.95916E-03 Markov E=    -405.6016475     t=   197844.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50567  did not converge
Qu      50567 E=   605382.9176759762 steps= 8723 RMS= 0.32641E-01 Markov E=    -405.6016475     t=   197884.5
Qu      50568 E=     -403.6123833610 steps=  702 RMS= 0.79719E-03 Markov E=    -405.6016475     t=   197886.8
Qu      50569 E=     -395.8529358850 steps=  448 RMS= 0.96808E-03 Markov E=    -405.6016475     t=   197888.1
Qu      50570 E=     -390.8816698820 steps=  822 RMS= 0.70514E-03 Markov E=    -405.6016475     t=   197891.0
Qu      50571 E=     -399.4499690913 steps=  473 RMS= 0.94700E-03 Markov E=    -405.6016475     t=   197892.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50572  did not converge
Qu      50572 E=   563069.1305374644 steps= 4065 RMS= 0.67901E-02 Markov E=    -405.6016475     t=   197910.6
Qu      50573 E=     -402.1649080271 steps=  360 RMS= 0.93251E-03 Markov E=    -405.6016475     t=   197911.6
Qu      50574 E=     -399.9843635875 steps=  484 RMS= 0.92348E-03 Markov E=    -405.6016475     t=   197913.0
Qu      50575 E=     -378.1780419045 steps=  709 RMS= 0.94941E-03 Markov E=    -405.6016475     t=   197915.4
Qu      50576 E=     -397.3750264534 steps=  569 RMS= 0.97930E-03 Markov E=    -405.6016475     t=   197917.3
Qu      50577 E=     -406.2566830224 steps=  380 RMS= 0.94750E-03 Markov E=    -405.6016475     t=   197918.3
Qu      50578 E=     -404.3160888776 steps=  515 RMS= 0.66724E-03 Markov E=    -406.2566830     t=   197919.9
Qu      50579 E=     -402.9449624655 steps=  468 RMS= 0.83448E-03 Markov E=    -406.2566830     t=   197921.3
Qu      50580 E=     -386.5502413338 steps=  604 RMS= 0.85251E-03 Markov E=    -406.2566830     t=   197923.3
Qu      50581 E=     -400.7787473986 steps=  502 RMS= 0.85506E-03 Markov E=    -406.2566830     t=   197924.8
Qu      50582 E=     -399.2357321028 steps=  471 RMS= 0.79086E-03 Markov E=    -406.2566830     t=   197926.2
Qu      50583 E=     3273.1739175211 steps=  882 RMS= 0.44744E-03 Markov E=    -406.2566830     t=   197929.4
Qu      50584 E=     -388.8496118170 steps=  638 RMS= 0.97435E-03 Markov E=    -406.2566830     t=   197931.5
Qu      50585 E=     -406.2566592049 steps=  361 RMS= 0.90930E-03 Markov E=    -406.2566830     t=   197932.4
Qu      50586 E=     -402.4931574546 steps=  498 RMS= 0.95010E-03 Markov E=    -406.2566592     t=   197933.9
Qu      50587 E=     -388.1614803288 steps=  499 RMS= 0.99403E-03 Markov E=    -406.2566592     t=   197935.5
Qu      50588 E=     -394.9215739314 steps=  717 RMS= 0.99230E-03 Markov E=    -406.2566592     t=   197937.9
Qu      50589 E=     -406.2566741797 steps=  367 RMS= 0.98718E-03 Markov E=    -406.2566592     t=   197938.9
Qu      50590 E=     -409.8198902497 steps=  838 RMS= 0.96370E-03 Markov E=    -406.2566742     t=   197941.9
Qu      50591 E=     -387.1053914301 steps= 1147 RMS= 0.88055E-03 Markov E=    -409.8198902     t=   197946.2
Qu      50592 E=     -385.7237150264 steps=  676 RMS= 0.87722E-03 Markov E=    -409.8198902     t=   197948.4
Qu      50593 E=     -392.5188021614 steps=  759 RMS= 0.76324E-03 Markov E=    -409.8198902     t=   197951.1
Qu      50594 E=     -405.2707720720 steps=  544 RMS= 0.96853E-03 Markov E=    -409.8198902     t=   197952.8
Qu      50595 E=   147612.1677303571 steps= 5777 RMS= 0.87074E-03 Markov E=    -409.8198902     t=   197978.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50596  did not converge
Qu      50596 E=     -389.9260001298 steps=  972 RMS= 0.12742     Markov E=    -409.8198902     t=   197982.6
Qu      50597 E=     -405.5117893308 steps=  525 RMS= 0.78427E-03 Markov E=    -409.8198902     t=   197984.2
Qu      50598 E=     -406.2566667906 steps=  460 RMS= 0.97333E-03 Markov E=    -409.8198902     t=   197985.6
Qu      50599 E=     -405.5381106032 steps=  513 RMS= 0.94933E-03 Markov E=    -409.8198902     t=   197987.2
Qu      50600 E=     -409.8199162183 steps=  501 RMS= 0.89835E-03 Markov E=    -409.8198902     t=   197988.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50601  did not converge
Qu      50601 E=     2441.4641200341 steps=   83 RMS=  13183.     Markov E=    -409.8199162     t=   197989.5
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
THR    3 in SEG  1 has undergone CA inversion. IICD=    33
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      50602 E=     -393.6916474435 steps=  735 RMS= 0.95885E-03 Markov E=    -409.8199162     t=   197992.1
Qu      50603 E=     -386.7548753303 steps=  738 RMS= 0.67250E-03 Markov E=    -409.8199162     t=   197994.7
Qu      50604 E=     -405.5059803198 steps=  856 RMS= 0.86889E-03 Markov E=    -409.8199162     t=   197997.7
Qu      50605 E=     -405.5117657443 steps=  385 RMS= 0.96926E-03 Markov E=    -405.5059803     t=   197998.7
Qu      50606 E=     -400.1058467919 steps=  472 RMS= 0.84518E-03 Markov E=    -405.5117657     t=   198000.1
Qu      50607 E=     -398.7045833821 steps=  520 RMS= 0.82963E-03 Markov E=    -405.5117657     t=   198001.7
WARNING - Quench   50608  did not converge
Qu      50608 E=  1555136.4810661100 steps=10000 RMS= 0.94795     Markov E=    -405.5117657     t=   198047.1
Qu      50609 E=     -397.4598044338 steps=  486 RMS= 0.92165E-03 Markov E=    -405.5117657     t=   198048.6
Qu      50610 E=     -405.2707880475 steps=  450 RMS= 0.90662E-03 Markov E=    -405.5117657     t=   198049.9
Qu      50611 E=     -409.8398004577 steps=  510 RMS= 0.94476E-03 Markov E=    -405.2707880     t=   198051.5
Qu      50612 E=     -397.6432056637 steps=  724 RMS= 0.45462E-03 Markov E=    -409.8398005     t=   198054.0
Qu      50613 E=     -405.2707770585 steps=  427 RMS= 0.99885E-03 Markov E=    -409.8398005     t=   198055.2
Qu      50614 E=     -409.8397973580 steps=  401 RMS= 0.82044E-03 Markov E=    -409.8398005     t=   198056.3
Qu      50615 E=     -409.8397769099 steps=  315 RMS= 0.98612E-03 Markov E=    -409.8397974     t=   198057.1
Qu      50616 E=     -405.2707914213 steps=  489 RMS= 0.75280E-03 Markov E=    -409.8397769     t=   198058.6
Qu      50617 E=     -382.3573730407 steps=  748 RMS= 0.98929E-03 Markov E=    -409.8397769     t=   198061.1
Qu      50618 E=     -409.8397851793 steps=  379 RMS= 0.97207E-03 Markov E=    -409.8397769     t=   198062.2
Qu      50619 E=     3273.0004456114 steps=  788 RMS= 0.86686E-03 Markov E=    -409.8397852     t=   198064.9
Qu      50620 E=     -409.8398584393 steps=  438 RMS= 0.80027E-03 Markov E=    -409.8397852     t=   198066.2
Qu      50621 E=     -405.2707852981 steps=  450 RMS= 0.81764E-03 Markov E=    -409.8398584     t=   198067.5
Qu      50622 E=     -405.2707752553 steps=  458 RMS= 0.74445E-03 Markov E=    -409.8398584     t=   198068.8
Qu      50623 E=     -392.3409418544 steps=  546 RMS= 0.98638E-03 Markov E=    -409.8398584     t=   198070.6
Qu      50624 E=     -405.2707697633 steps=  440 RMS= 0.99561E-03 Markov E=    -409.8398584     t=   198071.9
Qu      50625 E=     -405.3015543017 steps=  693 RMS= 0.84375E-03 Markov E=    -409.8398584     t=   198074.2
Qu      50626 E=     -409.8397814122 steps=  294 RMS= 0.93010E-03 Markov E=    -409.8398584     t=   198075.0
Qu      50627 E=     -409.2426453791 steps=  376 RMS= 0.90985E-03 Markov E=    -409.8397814     t=   198076.0
Qu      50628 E=     -389.0343997388 steps=  456 RMS= 0.87533E-03 Markov E=    -409.8397814     t=   198077.3
Qu      50629 E=     -409.8398038398 steps=  373 RMS= 0.84165E-03 Markov E=    -409.8397814     t=   198078.3
Qu      50630 E=     -409.8199271478 steps=  599 RMS= 0.69983E-03 Markov E=    -409.8398038     t=   198080.3
Qu      50631 E=     -405.5117903561 steps=  367 RMS= 0.98898E-03 Markov E=    -409.8199271     t=   198081.3
Qu      50632 E=     -398.5661586119 steps=  489 RMS= 0.89074E-03 Markov E=    -409.8199271     t=   198082.8
Qu      50633 E=     -409.8198930613 steps=  325 RMS= 0.99832E-03 Markov E=    -409.8199271     t=   198083.6
Qu      50634 E=     -378.4739402079 steps=  495 RMS= 0.72094E-03 Markov E=    -409.8198931     t=   198085.1
Qu      50635 E=     -408.9207210243 steps=  398 RMS= 0.97753E-03 Markov E=    -409.8198931     t=   198086.2
Qu      50636 E=     -397.5101480505 steps=  657 RMS= 0.85068E-03 Markov E=    -408.9207210     t=   198088.5
Qu      50637 E=     -405.5117936945 steps=  645 RMS= 0.86400E-03 Markov E=    -408.9207210     t=   198090.6
Qu      50638 E=     -408.9207452618 steps=  360 RMS= 0.82708E-03 Markov E=    -408.9207210     t=   198091.6
Qu      50639 E=     -390.2634080103 steps=  516 RMS= 0.97167E-03 Markov E=    -408.9207453     t=   198093.2
Qu      50640 E=     -405.8294267310 steps=  673 RMS= 0.79491E-03 Markov E=    -408.9207453     t=   198095.5
Qu      50641 E=     -405.4772911031 steps=  737 RMS= 0.95193E-03 Markov E=    -408.9207453     t=   198098.0
Qu      50642 E=     -399.8592739497 steps=  440 RMS= 0.96364E-03 Markov E=    -408.9207453     t=   198099.2
Qu      50643 E=     -405.8322216125 steps=  538 RMS= 0.86794E-03 Markov E=    -408.9207453     t=   198100.9
Qu      50644 E=     -405.4778238050 steps=  713 RMS= 0.84056E-03 Markov E=    -408.9207453     t=   198103.3
Qu      50645 E=     -405.5010775163 steps=  813 RMS= 0.81130E-03 Markov E=    -408.9207453     t=   198106.2
Qu      50646 E=     -405.4773141169 steps=  371 RMS= 0.58590E-03 Markov E=    -405.5010775     t=   198107.2
Qu      50647 E=     -409.2426251977 steps=  359 RMS= 0.97513E-03 Markov E=    -405.4773141     t=   198108.1
Qu      50648 E=     -400.7482383974 steps=  441 RMS= 0.94190E-03 Markov E=    -409.2426252     t=   198109.4
Qu      50649 E=     -398.8843267328 steps=  852 RMS= 0.64683E-03 Markov E=    -409.2426252     t=   198112.4
Qu      50650 E=     -405.4976286283 steps=  827 RMS= 0.79944E-03 Markov E=    -409.2426252     t=   198115.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      50651 E=     -408.9207206516 steps=  512 RMS= 0.92032E-03 Markov E=    -409.2426252     t=   198116.9
Qu      50652 E=     -408.9207386288 steps=  524 RMS= 0.96166E-03 Markov E=    -408.9207207     t=   198118.6
Qu      50653 E=     -405.8515861711 steps=  683 RMS= 0.93388E-03 Markov E=    -408.9207386     t=   198120.9
Qu      50654 E=     -405.8333977579 steps=  698 RMS= 0.65294E-03 Markov E=    -405.8515862     t=   198123.2
Qu      50655 E=     -394.8521544902 steps=  815 RMS= 0.88805E-03 Markov E=    -405.8333978     t=   198126.2
Qu      50656 E=     -381.4504199410 steps= 1136 RMS= 0.87703E-03 Markov E=    -405.8333978     t=   198130.5
Qu      50657 E=     -404.1593185734 steps=  731 RMS= 0.99709E-03 Markov E=    -405.8333978     t=   198133.1
Qu      50658 E=     -405.4798837784 steps=  705 RMS= 0.90468E-03 Markov E=    -405.8333978     t=   198135.6
Qu      50659 E=     -405.4773269494 steps=  396 RMS= 0.90198E-03 Markov E=    -405.4798838     t=   198136.7
Qu      50660 E=     -405.4808749252 steps=  579 RMS= 0.82887E-03 Markov E=    -405.4773269     t=   198138.5
Qu      50661 E=     -405.4773338038 steps=  689 RMS= 0.82262E-03 Markov E=    -405.4808749     t=   198140.9
Qu      50662 E=     -405.8492966583 steps=  522 RMS= 0.94050E-03 Markov E=    -405.4773338     t=   198142.5
Qu      50663 E=     -405.8299652924 steps=  868 RMS= 0.96391E-03 Markov E=    -405.8492967     t=   198145.7
Qu      50664 E=     -394.6207548901 steps=  569 RMS= 0.92571E-03 Markov E=    -405.8299653     t=   198147.5
Qu      50665 E=     -405.8293482032 steps=  349 RMS= 0.97207E-03 Markov E=    -405.8299653     t=   198148.5
Qu      50666 E=     -400.2677035553 steps=  448 RMS= 0.91507E-03 Markov E=    -405.8293482     t=   198149.8
Qu      50667 E=     -348.1866021793 steps= 1238 RMS= 0.92659E-03 Markov E=    -405.8293482     t=   198154.6
Qu      50668 E=     -398.4228689275 steps=  696 RMS= 0.94058E-03 Markov E=    -405.8293482     t=   198157.0
Qu      50669 E=     -408.9207329118 steps=  589 RMS= 0.71189E-03 Markov E=    -405.8293482     t=   198158.9
Qu      50670 E=     -388.2897958148 steps=  712 RMS= 0.82758E-03 Markov E=    -408.9207329     t=   198161.3
Qu      50671 E=     -383.8314432912 steps=  749 RMS= 0.88659E-03 Markov E=    -408.9207329     t=   198163.8
Qu      50672 E=     -408.9207389799 steps=  556 RMS= 0.93492E-03 Markov E=    -408.9207329     t=   198165.6
WARNING - Quench   50673  did not converge
Qu      50673 E=  1004205.7431949240 steps=10000 RMS=  4.2590     Markov E=    -408.9207390     t=   198210.9
Qu      50674 E=     -408.9207458684 steps=  429 RMS= 0.96888E-03 Markov E=    -408.9207390     t=   198212.1
Qu      50675 E=     -405.2707609629 steps=  674 RMS= 0.78599E-03 Markov E=    -408.9207459     t=   198214.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50676  did not converge
Qu      50676 E=  2998953.2353870850 steps=  341 RMS=  267.00     Markov E=    -408.9207459     t=   198215.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      50677 E=     -405.8323408609 steps=  709 RMS= 0.96312E-03 Markov E=    -408.9207459     t=   198218.2
Qu      50678 E=     -398.4161703102 steps=  466 RMS= 0.94695E-03 Markov E=    -408.9207459     t=   198219.6
Qu      50679 E=     -405.8293970866 steps=  530 RMS= 0.93387E-03 Markov E=    -408.9207459     t=   198221.3
Qu      50680 E=     -384.7804513514 steps=  870 RMS= 0.76545E-03 Markov E=    -408.9207459     t=   198224.4
Qu      50681 E=     -404.9848989468 steps=  922 RMS= 0.99907E-03 Markov E=    -408.9207459     t=   198227.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50682  did not converge
Qu      50682 E=   971906.7633988101 steps= 9063 RMS= 0.34541E-01 Markov E=    -408.9207459     t=   198278.4
Qu      50683 E=     -405.8489135826 steps=  779 RMS= 0.81333E-03 Markov E=    -408.9207459     t=   198281.6
Qu      50684 E=     -397.6649965074 steps=  804 RMS= 0.82986E-03 Markov E=    -408.9207459     t=   198285.0
Qu      50685 E=     -405.8489620989 steps=  533 RMS= 0.99888E-03 Markov E=    -408.9207459     t=   198287.0
Qu      50686 E=     -399.8977760085 steps=  791 RMS= 0.55121E-03 Markov E=    -405.8489621     t=   198290.4
Qu      50687 E=     -384.6027863843 steps=  981 RMS= 0.71774E-03 Markov E=    -405.8489621     t=   198294.6
Qu      50688 E=     -402.2916309861 steps=  455 RMS= 0.93825E-03 Markov E=    -405.8489621     t=   198296.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50689  did not converge
Qu      50689 E=   563059.6111707320 steps= 5980 RMS= 0.39628E-01 Markov E=    -405.8489621     t=   198330.8
Qu      50690 E=     -404.5940157623 steps=  736 RMS= 0.78538E-03 Markov E=    -405.8489621     t=   198333.9
Qu      50691 E=     -406.0932547658 steps=  736 RMS= 0.78817E-03 Markov E=    -405.8489621     t=   198337.0
Qu      50692 E=     -404.6400897974 steps=  616 RMS= 0.98847E-03 Markov E=    -406.0932548     t=   198339.4
Qu      50693 E=     -391.2942332793 steps=  628 RMS= 0.83381E-03 Markov E=    -406.0932548     t=   198341.9
Qu      50694 E=     -373.5362053222 steps=  625 RMS= 0.89922E-03 Markov E=    -406.0932548     t=   198344.4
Qu      50695 E=     -390.1787934530 steps=  656 RMS= 0.83769E-03 Markov E=    -406.0932548     t=   198347.0
Qu      50696 E=     -386.6861079886 steps=  567 RMS= 0.87851E-03 Markov E=    -406.0932548     t=   198349.1
Qu      50697 E=     -405.8293865248 steps=  339 RMS= 0.86181E-03 Markov E=    -406.0932548     t=   198350.1
Qu      50698 E=     -379.4764128135 steps=  919 RMS= 0.92645E-03 Markov E=    -405.8293865     t=   198354.2
Qu      50699 E=     -395.2564987373 steps=  727 RMS= 0.88779E-03 Markov E=    -405.8293865     t=   198357.2
Qu      50700 E=     -396.5239998940 steps=  448 RMS= 0.95655E-03 Markov E=    -405.8293865     t=   198358.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      50701 E=     -397.6910502198 steps=  703 RMS= 0.58217E-03 Markov E=    -405.8293865     t=   198361.4
Qu      50702 E=     -405.8293942978 steps=  348 RMS= 0.84714E-03 Markov E=    -405.8293865     t=   198362.5
Qu      50703 E=     -405.8294175962 steps=  469 RMS= 0.97766E-03 Markov E=    -405.8293943     t=   198364.1
Qu      50704 E=     -405.8293955580 steps=  432 RMS= 0.93657E-03 Markov E=    -405.8294176     t=   198365.5
Qu      50705 E=     -405.8326817141 steps=  765 RMS= 0.95356E-03 Markov E=    -405.8293956     t=   198368.8
Qu      50706 E=     -383.6049918094 steps= 1187 RMS= 0.99059E-03 Markov E=    -405.8326817     t=   198374.4
Qu      50707 E=     -402.2916212764 steps=  477 RMS= 0.86867E-03 Markov E=    -405.8326817     t=   198376.0
Qu      50708 E=     -405.4785167554 steps=  806 RMS= 0.91546E-03 Markov E=    -405.8326817     t=   198379.5
Qu      50709 E=     -405.4773824983 steps=  630 RMS= 0.94507E-03 Markov E=    -405.4785168     t=   198382.0
Qu      50710 E=     -405.4772963850 steps=  356 RMS= 0.89932E-03 Markov E=    -405.4773825     t=   198383.1
Qu      50711 E=     -405.4773242952 steps=  504 RMS= 0.82767E-03 Markov E=    -405.4772964     t=   198384.9
Qu      50712 E=     -397.6904231426 steps=  821 RMS= 0.81620E-03 Markov E=    -405.4773243     t=   198388.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50713  did not converge
Qu      50713 E=   407366.5998032239 steps= 7502 RMS= 0.63819E-02 Markov E=    -405.4773243     t=   198431.5
Qu      50714 E=     -392.4818798950 steps=  705 RMS= 0.85494E-03 Markov E=    -405.4773243     t=   198434.4
Qu      50715 E=     -405.4773125271 steps=  494 RMS= 0.86291E-03 Markov E=    -405.4773243     t=   198436.1
Qu      50716 E=     -397.6903619913 steps=  999 RMS= 0.91385E-03 Markov E=    -405.4773125     t=   198440.5
Qu      50717 E=     -385.9222209308 steps=  507 RMS= 0.80628E-03 Markov E=    -405.4773125     t=   198442.3
Qu      50718 E=     -390.8361764663 steps=  498 RMS= 0.99828E-03 Markov E=    -405.4773125     t=   198444.0
Qu      50719 E=     -399.7863438908 steps=  533 RMS= 0.98920E-03 Markov E=    -405.4773125     t=   198445.9
Qu      50720 E=     -403.6404812119 steps=  483 RMS= 0.93673E-03 Markov E=    -405.4773125     t=   198447.6
Qu      50721 E=     -405.7066490991 steps=  909 RMS= 0.64947E-03 Markov E=    -403.6404812     t=   198451.6
Qu      50722 E=     -404.6400635333 steps=  633 RMS= 0.73856E-03 Markov E=    -405.7066491     t=   198454.2
Qu      50723 E=     -398.8028029503 steps=  523 RMS= 0.75412E-03 Markov E=    -405.7066491     t=   198456.0
Qu      50724 E=     -405.8293567336 steps=  506 RMS= 0.93661E-03 Markov E=    -405.7066491     t=   198457.8
Qu      50725 E=     -391.5545460935 steps=  688 RMS= 0.77864E-03 Markov E=    -405.8293567     t=   198460.6
Qu      50726 E=     -405.8293997323 steps=  594 RMS= 0.96849E-03 Markov E=    -405.8293567     t=   198462.9
Qu      50727 E=     -405.8241447065 steps=  865 RMS= 0.90134E-03 Markov E=    -405.8293997     t=   198466.7
Qu      50728 E=     -400.5990273789 steps=  469 RMS= 0.90139E-03 Markov E=    -405.8241447     t=   198468.3
Qu      50729 E=     3278.8181650556 steps=  669 RMS= 0.85788E-03 Markov E=    -405.8241447     t=   198470.9
Qu      50730 E=     -390.8142786778 steps=  767 RMS= 0.60028E-03 Markov E=    -405.8241447     t=   198474.1
Qu      50731 E=     -397.8396318675 steps=  478 RMS= 0.85999E-03 Markov E=    -405.8241447     t=   198475.7
Qu      50732 E=     -405.8294147793 steps=  455 RMS= 0.84415E-03 Markov E=    -405.8241447     t=   198477.3
Qu      50733 E=     -396.9464037301 steps=  808 RMS= 0.83101E-03 Markov E=    -405.8294148     t=   198480.7
Qu      50734 E=     -405.8294124910 steps=  425 RMS= 0.86172E-03 Markov E=    -405.8294148     t=   198482.1
Qu      50735 E=     -405.8299868324 steps=  488 RMS= 0.95924E-03 Markov E=    -405.8294125     t=   198483.8
Qu      50736 E=     -397.9310459388 steps=  617 RMS= 0.81858E-03 Markov E=    -405.8299868     t=   198486.2
Qu      50737 E=     -405.4781732748 steps=  835 RMS= 0.93779E-03 Markov E=    -405.8299868     t=   198489.8
Qu      50738 E=     -394.7460366898 steps=  747 RMS= 0.95292E-03 Markov E=    -405.4781733     t=   198492.9
Qu      50739 E=     -405.4773404809 steps=  489 RMS= 0.83056E-03 Markov E=    -405.4781733     t=   198494.6
Qu      50740 E=     -379.1426300722 steps=  609 RMS= 0.89884E-03 Markov E=    -405.4773405     t=   198496.9
Qu      50741 E=     -395.9442455319 steps=  570 RMS= 0.93439E-03 Markov E=    -405.4773405     t=   198499.0
Qu      50742 E=     -393.4859794532 steps=  811 RMS= 0.98930E-03 Markov E=    -405.4773405     t=   198502.3
Qu      50743 E=     -405.4773320174 steps=  376 RMS= 0.92693E-03 Markov E=    -405.4773405     t=   198503.4
Qu      50744 E=     -405.4773348531 steps=  519 RMS= 0.97994E-03 Markov E=    -405.4773320     t=   198505.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50745  did not converge
Qu      50745 E=   971907.9507697702 steps= 6538 RMS= 0.23285E-01 Markov E=    -405.4773349     t=   198541.3
Qu      50746 E=     -404.1993215137 steps=  437 RMS= 0.60524E-03 Markov E=    -405.4773349     t=   198542.7
Qu      50747 E=     -394.3083589849 steps=  635 RMS= 0.74151E-03 Markov E=    -405.4773349     t=   198545.2
Qu      50748 E=     -405.4773412807 steps=  490 RMS= 0.65855E-03 Markov E=    -405.4773349     t=   198546.9
Qu      50749 E=     -394.7144951352 steps=  570 RMS= 0.98443E-03 Markov E=    -405.4773413     t=   198549.0
WARNING - Quench   50750  did not converge
Qu      50750 E=  1004200.0823678600 steps=10000 RMS=  2.1891     Markov E=    -405.4773413     t=   198606.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      50751 E=     -405.5074813164 steps=  581 RMS= 0.82128E-03 Markov E=    -405.4773413     t=   198608.3
Qu      50752 E=     -405.4773179922 steps=  384 RMS= 0.90204E-03 Markov E=    -405.5074813     t=   198609.5
Qu      50753 E=     -390.4007298753 steps=  680 RMS= 0.91616E-03 Markov E=    -405.4773180     t=   198612.2
Qu      50754 E=     -401.6596655837 steps=  592 RMS= 0.97429E-03 Markov E=    -405.4773180     t=   198614.5
Qu      50755 E=     -393.1013451121 steps=  643 RMS= 0.95095E-03 Markov E=    -405.4773180     t=   198617.1
Qu      50756 E=     -391.8473234612 steps=  657 RMS= 0.96985E-03 Markov E=    -405.4773180     t=   198619.7
Qu      50757 E=     -405.4773332877 steps=  392 RMS= 0.75269E-03 Markov E=    -405.4773180     t=   198621.0
Qu      50758 E=     -394.0689426851 steps=  988 RMS= 0.61276E-03 Markov E=    -405.4773333     t=   198625.3
Qu      50759 E=     -397.1998173315 steps=  629 RMS= 0.72641E-03 Markov E=    -405.4773333     t=   198627.8
Qu      50760 E=     -405.4773210407 steps=  322 RMS= 0.87702E-03 Markov E=    -405.4773333     t=   198628.7
Qu      50761 E=     -405.4773010245 steps=  307 RMS= 0.98069E-03 Markov E=    -405.4773210     t=   198629.6
Qu      50762 E=     2139.4517559427 steps= 1055 RMS= 0.90928E-03 Markov E=    -405.4773010     t=   198634.4
Qu      50763 E=     -405.4773398283 steps=  551 RMS= 0.98353E-03 Markov E=    -405.4773010     t=   198636.4
Qu      50764 E=     -394.3074312928 steps=  477 RMS= 0.89736E-03 Markov E=    -405.4773398     t=   198638.0
Qu      50765 E=     -399.6380301162 steps= 1108 RMS= 0.95533E-03 Markov E=    -405.4773398     t=   198643.1
Qu      50766 E=     -388.8440030229 steps=  799 RMS= 0.88889E-03 Markov E=    -405.4773398     t=   198646.4
Qu      50767 E=     -384.7031703509 steps=  944 RMS= 0.69043E-03 Markov E=    -405.4773398     t=   198650.5
Qu      50768 E=     -405.4773200118 steps=  511 RMS= 0.93787E-03 Markov E=    -405.4773398     t=   198652.3
Qu      50769 E=     -394.4553237784 steps=  926 RMS= 0.99633E-03 Markov E=    -405.4773200     t=   198656.4
Qu      50770 E=     -399.4000022104 steps=  468 RMS= 0.92578E-03 Markov E=    -405.4773200     t=   198657.9
Qu      50771 E=     -405.4773219024 steps=  402 RMS= 0.88274E-03 Markov E=    -405.4773200     t=   198659.1
Qu      50772 E=     -385.4382250180 steps=  829 RMS= 0.92585E-03 Markov E=    -405.4773219     t=   198662.7
Qu      50773 E=     -380.2087227909 steps=  885 RMS= 0.85979E-03 Markov E=    -405.4773219     t=   198666.6
Qu      50774 E=     -403.7306980337 steps=  518 RMS= 0.98297E-03 Markov E=    -405.4773219     t=   198668.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50775  did not converge
Qu      50775 E=     -380.4577890811 steps=  995 RMS= 0.51015E-02 Markov E=    -405.4773219     t=   198673.0
Qu      50776 E=     -405.8294155361 steps=  529 RMS= 0.93235E-03 Markov E=    -405.4773219     t=   198674.9
Qu      50777 E=     -380.8404137843 steps=  646 RMS= 0.95872E-03 Markov E=    -405.8294155     t=   198677.6
Qu      50778 E=     -392.4914909663 steps=  452 RMS= 0.96942E-03 Markov E=    -405.8294155     t=   198679.1
Qu      50779 E=     -408.9207334356 steps=  501 RMS= 0.99678E-03 Markov E=    -405.8294155     t=   198680.8
Qu      50780 E=     -388.3494491246 steps=  780 RMS= 0.92448E-03 Markov E=    -408.9207334     t=   198684.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50781  did not converge
Qu      50781 E=   147603.8398684053 steps= 4777 RMS= 0.11382E-02 Markov E=    -408.9207334     t=   198711.1
Qu      50782 E=     -408.9207125222 steps=  408 RMS= 0.94628E-03 Markov E=    -408.9207334     t=   198712.4
Qu      50783 E=     -402.2916071840 steps=  583 RMS= 0.92286E-03 Markov E=    -408.9207125     t=   198714.6
Qu      50784 E=     -405.8322404061 steps=  494 RMS= 0.96114E-03 Markov E=    -408.9207125     t=   198716.4
Qu      50785 E=     -400.1203426758 steps=  828 RMS= 0.93664E-03 Markov E=    -408.9207125     t=   198719.9
Qu      50786 E=     -404.0160606899 steps=  575 RMS= 0.77066E-03 Markov E=    -408.9207125     t=   198722.2
Qu      50787 E=     -385.8337214748 steps=  803 RMS= 0.79733E-03 Markov E=    -408.9207125     t=   198725.7
Qu      50788 E=     -408.9207170121 steps=  426 RMS= 0.98533E-03 Markov E=    -408.9207125     t=   198727.1
Qu      50789 E=     -405.8489654896 steps=  531 RMS= 0.88279E-03 Markov E=    -408.9207170     t=   198729.0
Qu      50790 E=     -397.7238536742 steps=  807 RMS= 0.87757E-03 Markov E=    -408.9207170     t=   198732.4
Qu      50791 E=     -403.8336874715 steps=  826 RMS= 0.53604E-03 Markov E=    -408.9207170     t=   198736.0
Qu      50792 E=     -405.4832748536 steps=  962 RMS= 0.95464E-03 Markov E=    -408.9207170     t=   198740.3
Qu      50793 E=     -388.6360551971 steps=  984 RMS= 0.78060E-03 Markov E=    -408.9207170     t=   198744.5
Qu      50794 E=     -390.6654034890 steps=  976 RMS= 0.93447E-03 Markov E=    -408.9207170     t=   198748.7
Qu      50795 E=     -405.8294227984 steps=  717 RMS= 0.68550E-03 Markov E=    -408.9207170     t=   198751.7
Qu      50796 E=     -401.3676026576 steps=  440 RMS= 0.87400E-03 Markov E=    -405.8294228     t=   198753.1
Qu      50797 E=     -399.0269542707 steps=  443 RMS= 0.89816E-03 Markov E=    -405.8294228     t=   198754.6
Qu      50798 E=     -399.4661757217 steps=  789 RMS= 0.77538E-03 Markov E=    -405.8294228     t=   198757.9
Qu      50799 E=   146687.0283605311 steps= 4205 RMS= 0.86673E-03 Markov E=    -405.8294228     t=   198780.5
Qu      50800 E=     -405.8293906866 steps=  599 RMS= 0.98450E-03 Markov E=    -405.8294228     t=   198782.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      50801 E=     -405.8293974902 steps=  412 RMS= 0.86630E-03 Markov E=    -405.8293907     t=   198784.2
Qu      50802 E=     -384.0387524091 steps=  827 RMS= 0.89924E-03 Markov E=    -405.8293975     t=   198787.7
Qu      50803 E=     -405.8294156622 steps=  488 RMS= 0.86853E-03 Markov E=    -405.8293975     t=   198789.4
Qu      50804 E=     -401.5068206748 steps=  780 RMS= 0.80162E-03 Markov E=    -405.8294157     t=   198792.8
Qu      50805 E=     -403.6405003785 steps=  554 RMS= 0.96655E-03 Markov E=    -405.8294157     t=   198794.9
Qu      50806 E=     -402.2916475711 steps=  577 RMS= 0.93637E-03 Markov E=    -405.8294157     t=   198797.0
Qu      50807 E=     -401.8298775920 steps=  503 RMS= 0.99790E-03 Markov E=    -405.8294157     t=   198798.8
Qu      50808 E=     -405.8454867549 steps=  535 RMS= 0.96943E-03 Markov E=    -405.8294157     t=   198800.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50809  did not converge
Qu      50809 E=   557870.5606623905 steps= 7137 RMS= 0.25282E-02 Markov E=    -405.8454868     t=   198841.7
Qu      50810 E=     -390.9645613354 steps=  729 RMS= 0.96843E-03 Markov E=    -405.8454868     t=   198844.6
Qu      50811 E=     2091.6203958191 steps=  734 RMS= 0.97448E-03 Markov E=    -405.8454868     t=   198847.7
Qu      50812 E=     -405.8294214339 steps=  420 RMS= 0.86949E-03 Markov E=    -405.8454868     t=   198849.1
Qu      50813 E=     -387.3687316938 steps=  764 RMS= 0.84434E-03 Markov E=    -405.8294214     t=   198852.3
Qu      50814 E=     -402.2916283289 steps=  457 RMS= 0.75126E-03 Markov E=    -405.8294214     t=   198853.7
Qu      50815 E=     -398.3615606707 steps=  413 RMS= 0.93833E-03 Markov E=    -402.2916283     t=   198855.0
Qu      50816 E=     -386.1848198003 steps=  508 RMS= 0.98216E-03 Markov E=    -402.2916283     t=   198856.8
Qu      50817 E=     -402.2916132636 steps=  376 RMS= 0.92413E-03 Markov E=    -402.2916283     t=   198858.0
Qu      50818 E=     -397.6903998872 steps=  881 RMS= 0.85996E-03 Markov E=    -402.2916133     t=   198861.9
Qu      50819 E=     -389.6833066158 steps=  975 RMS= 0.98258E-03 Markov E=    -402.2916133     t=   198866.3
WARNING - Quench   50820  did not converge
Qu      50820 E=   971440.1256905698 steps=10000 RMS= 0.93450     Markov E=    -402.2916133     t=   198923.5
Qu      50821 E=     -405.8490846537 steps=  443 RMS= 0.97023E-03 Markov E=    -402.2916133     t=   198924.9
Qu      50822 E=     -405.0664242558 steps=  718 RMS= 0.94497E-03 Markov E=    -405.8490847     t=   198927.7
Qu      50823 E=     -405.8294052755 steps=  339 RMS= 0.73061E-03 Markov E=    -405.0664243     t=   198928.7
Qu      50824 E=     -405.8294279769 steps=  573 RMS= 0.94232E-03 Markov E=    -405.8294053     t=   198930.9
Qu      50825 E=     -391.8601064663 steps=  472 RMS= 0.99020E-03 Markov E=    -405.8294280     t=   198932.5
Qu      50826 E=     -397.6904941895 steps= 1276 RMS= 0.79229E-03 Markov E=    -405.8294280     t=   198938.4
Qu      50827 E=     -377.3546110785 steps=  627 RMS= 0.87396E-03 Markov E=    -405.8294280     t=   198940.9
Qu      50828 E=     -405.8294097311 steps=  397 RMS= 0.98908E-03 Markov E=    -405.8294280     t=   198942.1
Qu      50829 E=     -399.7019938102 steps=  688 RMS= 0.83086E-03 Markov E=    -405.8294097     t=   198944.8
Qu      50830 E=     -408.9207539396 steps=  403 RMS= 0.82600E-03 Markov E=    -405.8294097     t=   198946.0
Qu      50831 E=     -400.0429715263 steps=  941 RMS= 0.85500E-03 Markov E=    -408.9207539     t=   198950.1
Qu      50832 E=     -408.9207033613 steps=  443 RMS= 0.96372E-03 Markov E=    -408.9207539     t=   198951.5
Qu      50833 E=     -398.4165886101 steps=  842 RMS= 0.82251E-03 Markov E=    -408.9207034     t=   198955.1
Qu      50834 E=     -388.8386974532 steps=  448 RMS= 0.81834E-03 Markov E=    -408.9207034     t=   198956.5
Qu      50835 E=     -408.9207556323 steps=  463 RMS= 0.89209E-03 Markov E=    -408.9207034     t=   198958.1
Qu      50836 E=     -398.4161720261 steps=  414 RMS= 0.88564E-03 Markov E=    -408.9207556     t=   198959.4
Qu      50837 E=     -405.4773287420 steps=  488 RMS= 0.98441E-03 Markov E=    -408.9207556     t=   198961.1
Qu      50838 E=     -405.8294157621 steps=  638 RMS= 0.92535E-03 Markov E=    -408.9207556     t=   198963.6
Qu      50839 E=     -397.6904100722 steps=  803 RMS= 0.95693E-03 Markov E=    -408.9207556     t=   198967.0
Qu      50840 E=     -399.8022399830 steps=  348 RMS= 0.95348E-03 Markov E=    -408.9207556     t=   198968.0
Qu      50841 E=     -396.5240173535 steps=  445 RMS= 0.89392E-03 Markov E=    -408.9207556     t=   198969.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50842  did not converge
Qu      50842 E=   557878.7370146933 steps= 6117 RMS= 0.11123E-01 Markov E=    -408.9207556     t=   199004.5
Qu      50843 E=     -408.9207188908 steps=  351 RMS= 0.93089E-03 Markov E=    -408.9207556     t=   199005.5
Qu      50844 E=     -394.4729038163 steps=  833 RMS= 0.92435E-03 Markov E=    -408.9207189     t=   199009.1
Qu      50845 E=     -405.8294027173 steps=  527 RMS= 0.83280E-03 Markov E=    -408.9207189     t=   199011.0
Qu      50846 E=     -391.1761322138 steps=  967 RMS= 0.96154E-03 Markov E=    -408.9207189     t=   199015.3
Qu      50847 E=     -405.8294273440 steps=  495 RMS= 0.93608E-03 Markov E=    -408.9207189     t=   199017.0
Qu      50848 E=     -400.5990263015 steps=  487 RMS= 0.86934E-03 Markov E=    -408.9207189     t=   199018.7
Qu      50849 E=     -400.5990333722 steps=  530 RMS= 0.97704E-03 Markov E=    -408.9207189     t=   199020.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50850  did not converge
Qu      50850 E=     -376.2332167114 steps=  998 RMS= 0.36688E-02 Markov E=    -408.9207189     t=   199025.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      50851 E=     -408.9207187092 steps=  349 RMS= 0.98115E-03 Markov E=    -408.9207189     t=   199026.3
Qu      50852 E=     -385.9726103305 steps=  766 RMS= 0.88359E-03 Markov E=    -408.9207187     t=   199029.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50853  did not converge
Qu      50853 E=   407365.3070938204 steps= 7341 RMS= 0.63495E-02 Markov E=    -408.9207187     t=   199071.0
Qu      50854 E=     -391.5668689830 steps=  812 RMS= 0.72235E-03 Markov E=    -408.9207187     t=   199074.5
Qu      50855 E=     -386.2704494866 steps=  640 RMS= 0.94744E-03 Markov E=    -408.9207187     t=   199077.0
Qu      50856 E=     -405.8294115494 steps=  455 RMS= 0.88972E-03 Markov E=    -408.9207187     t=   199078.5
Qu      50857 E=     -393.8121899238 steps=  735 RMS= 0.94962E-03 Markov E=    -408.9207187     t=   199081.6
Qu      50858 E=     -407.1489862492 steps=  524 RMS= 0.87111E-03 Markov E=    -408.9207187     t=   199083.5
Qu      50859 E=     -389.7606754938 steps=  633 RMS= 0.99352E-03 Markov E=    -408.9207187     t=   199086.0
Qu      50860 E=     -405.4774177539 steps=  803 RMS= 0.91165E-03 Markov E=    -408.9207187     t=   199089.5
Qu      50861 E=     -390.8975185182 steps=  871 RMS= 0.79697E-03 Markov E=    -408.9207187     t=   199093.4
Qu      50862 E=     -397.2115799571 steps=  482 RMS= 0.90406E-03 Markov E=    -408.9207187     t=   199095.0
Qu      50863 E=     -405.8491033492 steps=  480 RMS= 0.99338E-03 Markov E=    -408.9207187     t=   199096.7
Qu      50864 E=     -401.8476991850 steps=  564 RMS= 0.95432E-03 Markov E=    -408.9207187     t=   199098.8
Qu      50865 E=     -405.8522293121 steps=  623 RMS= 0.92068E-03 Markov E=    -408.9207187     t=   199101.2
Qu      50866 E=     -398.4165545444 steps=  774 RMS= 0.92133E-03 Markov E=    -408.9207187     t=   199104.5
Qu      50867 E=     -407.1308098070 steps=  706 RMS= 0.69496E-03 Markov E=    -408.9207187     t=   199107.4
Qu      50868 E=     -405.8294105279 steps=  514 RMS= 0.10000E-02 Markov E=    -408.9207187     t=   199109.3
Qu      50869 E=     -396.5239253218 steps=  512 RMS= 0.96638E-03 Markov E=    -408.9207187     t=   199111.1
Qu      50870 E=     -405.4773346884 steps=  761 RMS= 0.81345E-03 Markov E=    -408.9207187     t=   199114.3
Qu      50871 E=     -397.2116384147 steps=  633 RMS= 0.96421E-03 Markov E=    -408.9207187     t=   199116.8
Qu      50872 E=     -408.9207478553 steps=  482 RMS= 0.85836E-03 Markov E=    -408.9207187     t=   199118.4
Qu      50873 E=     -404.3292790744 steps=  792 RMS= 0.68016E-03 Markov E=    -408.9207479     t=   199121.9
Qu      50874 E=     -408.9207323391 steps=  362 RMS= 0.84286E-03 Markov E=    -408.9207479     t=   199122.9
Qu      50875 E=     3346.7552589147 steps=  848 RMS= 0.91265E-03 Markov E=    -408.9207323     t=   199126.5
Qu      50876 E=     -380.0281849613 steps=  880 RMS= 0.94867E-03 Markov E=    -408.9207323     t=   199130.2
Qu      50877 E=     -381.1950769089 steps=  953 RMS= 0.98746E-03 Markov E=    -408.9207323     t=   199134.4
Qu      50878 E=     -405.0498740889 steps=  946 RMS= 0.91366E-03 Markov E=    -408.9207323     t=   199138.5
Qu      50879 E=     -398.3663227886 steps=  756 RMS= 0.97313E-03 Markov E=    -408.9207323     t=   199141.7
Qu      50880 E=     -402.9449263420 steps=  473 RMS= 0.83524E-03 Markov E=    -408.9207323     t=   199143.3
Qu      50881 E=     -399.8592837431 steps=  489 RMS= 0.92310E-03 Markov E=    -408.9207323     t=   199145.0
Qu      50882 E=     -393.3043378413 steps=  740 RMS= 0.85963E-03 Markov E=    -408.9207323     t=   199148.1
Qu      50883 E=     -405.8294076776 steps=  487 RMS= 0.98486E-03 Markov E=    -408.9207323     t=   199149.7
Qu      50884 E=     -405.8294121310 steps=  369 RMS= 0.98782E-03 Markov E=    -405.8294077     t=   199150.8
Qu      50885 E=     -397.6903201407 steps=  677 RMS= 0.95281E-03 Markov E=    -405.8294121     t=   199153.6
Qu      50886 E=     -405.8294169699 steps=  761 RMS= 0.59899E-03 Markov E=    -405.8294121     t=   199156.8
Qu      50887 E=     -405.8299660559 steps=  699 RMS= 0.86322E-03 Markov E=    -405.8294170     t=   199159.7
Qu      50888 E=     -405.8294161876 steps=  550 RMS= 0.87495E-03 Markov E=    -405.8299661     t=   199161.8
Qu      50889 E=     3322.4826444092 steps=  714 RMS= 0.76913E-03 Markov E=    -405.8294162     t=   199164.8
Qu      50890 E=     -405.8294206076 steps=  428 RMS= 0.90407E-03 Markov E=    -405.8294162     t=   199166.2
Qu      50891 E=     -387.0524215923 steps=  507 RMS= 0.67368E-03 Markov E=    -405.8294206     t=   199168.0
Qu      50892 E=     -397.4882951479 steps=  415 RMS= 0.91417E-03 Markov E=    -405.8294206     t=   199169.3
Qu      50893 E=     -405.8293704268 steps=  630 RMS= 0.92233E-03 Markov E=    -405.8294206     t=   199171.8
Qu      50894 E=     -405.8294229801 steps=  570 RMS= 0.94886E-03 Markov E=    -405.8293704     t=   199174.0
Qu      50895 E=     -405.8293923650 steps=  389 RMS= 0.98611E-03 Markov E=    -405.8294230     t=   199175.2
Qu      50896 E=     -405.8294080058 steps=  567 RMS= 0.84778E-03 Markov E=    -405.8293924     t=   199177.4
Qu      50897 E=     -405.8293802716 steps=  412 RMS= 0.94583E-03 Markov E=    -405.8294080     t=   199178.7
Qu      50898 E=     -393.8221636633 steps=  518 RMS= 0.89649E-03 Markov E=    -405.8293803     t=   199180.5
Qu      50899 E=     -405.4773299617 steps=  519 RMS= 0.94297E-03 Markov E=    -405.8293803     t=   199182.4
Qu      50900 E=     -405.4772923232 steps=  422 RMS= 0.98924E-03 Markov E=    -405.4773300     t=   199183.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench   50901  did not converge
Qu      50901 E=   407369.3141772270 steps=10000 RMS= 0.18195E-01 Markov E=    -405.4772923     t=   199241.7
Qu      50902 E=     -397.0231112944 steps=  415 RMS= 0.89739E-03 Markov E=    -405.4772923     t=   199243.1
Qu      50903 E=     -396.9514666953 steps=  868 RMS= 0.96899E-03 Markov E=    -405.4772923     t=   199246.9
Qu      50904 E=     -405.4773067357 steps=  634 RMS= 0.77125E-03 Markov E=    -405.4772923     t=   199249.4
Qu      50905 E=     -405.3035300995 steps=  789 RMS= 0.96707E-03 Markov E=    -405.4773067     t=   199252.7
Qu      50906 E=     -405.4773398684 steps=  509 RMS= 0.94569E-03 Markov E=    -405.3035301     t=   199254.5
Qu      50907 E=     -405.4773336524 steps=  491 RMS= 0.96990E-03 Markov E=    -405.4773399     t=   199256.2
Qu      50908 E=     -406.5269897993 steps=  490 RMS= 0.87522E-03 Markov E=    -405.4773337     t=   199257.9
Qu      50909 E=     -403.1223904133 steps=  475 RMS= 0.86142E-03 Markov E=    -406.5269898     t=   199259.5
Qu      50910 E=     -392.4430138083 steps=  764 RMS= 0.74414E-03 Markov E=    -403.1223904     t=   199262.8
Qu      50911 E=     -390.1965075289 steps=  459 RMS= 0.92827E-03 Markov E=    -403.1223904     t=   199264.3
Qu      50912 E=     -401.6138998657 steps=  413 RMS= 0.82911E-03 Markov E=    -403.1223904     t=   199265.6
WARNING - Quench   50913  did not converge
Qu      50913 E=   940245.4283846660 steps=10000 RMS=  2.7831     Markov E=    -401.6138999     t=   199315.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50914  did not converge
Qu      50914 E=   418581.6251691164 steps= 6114 RMS= 0.34530E-02 Markov E=    -401.6138999     t=   199342.8
Qu      50915 E=     -405.6534100838 steps=  513 RMS= 0.98220E-03 Markov E=    -401.6138999     t=   199344.4
Qu      50916 E=     -401.6726441345 steps=  509 RMS= 0.97993E-03 Markov E=    -405.6534101     t=   199345.9
Qu      50917 E=     -387.6619817827 steps=  681 RMS= 0.80022E-03 Markov E=    -401.6726441     t=   199348.2
Qu      50918 E=     -393.1917672906 steps=  721 RMS= 0.82682E-03 Markov E=    -401.6726441     t=   199350.6
Qu      50919 E=     -395.0181685912 steps=  782 RMS= 0.94457E-03 Markov E=    -401.6726441     t=   199353.2
Qu      50920 E=   147670.5363306701 steps= 5237 RMS= 0.55514E-03 Markov E=    -401.6726441     t=   199376.3
Qu      50921 E=     -395.9807818763 steps=  497 RMS= 0.86209E-03 Markov E=    -401.6726441     t=   199377.8
Qu      50922 E=     -405.8294153188 steps=  465 RMS= 0.96706E-03 Markov E=    -401.6726441     t=   199379.2
Qu      50923 E=     2095.4614189327 steps=  793 RMS= 0.97626E-03 Markov E=    -405.8294153     t=   199382.0
Qu      50924 E=     -402.2916122057 steps=  463 RMS= 0.96432E-03 Markov E=    -405.8294153     t=   199383.3
Qu      50925 E=     -405.8294205188 steps=  526 RMS= 0.82100E-03 Markov E=    -402.2916122     t=   199385.0
Qu      50926 E=     -405.8294091605 steps=  459 RMS= 0.87724E-03 Markov E=    -405.8294205     t=   199386.3
Qu      50927 E=     -398.5147295042 steps=  398 RMS= 0.86173E-03 Markov E=    -405.8294092     t=   199387.4
Qu      50928 E=     -405.8294142518 steps=  494 RMS= 0.77900E-03 Markov E=    -405.8294092     t=   199388.9
Qu      50929 E=     -388.1790733616 steps=  694 RMS= 0.73767E-03 Markov E=    -405.8294143     t=   199391.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50930  did not converge
Qu      50930 E=     -385.6221827115 steps=  998 RMS= 0.16024E-01 Markov E=    -405.8294143     t=   199395.1
Qu      50931 E=     -396.5939176328 steps=  577 RMS= 0.96760E-03 Markov E=    -405.8294143     t=   199396.9
Qu      50932 E=     -392.3218907381 steps=  689 RMS= 0.71708E-03 Markov E=    -405.8294143     t=   199399.1
Qu      50933 E=     -404.6401166384 steps=  681 RMS= 0.60418E-03 Markov E=    -405.8294143     t=   199401.5
Qu      50934 E=     -405.8294100110 steps=  619 RMS= 0.94994E-03 Markov E=    -404.6401166     t=   199403.5
Qu      50935 E=     -388.9744159632 steps=  944 RMS= 0.88963E-03 Markov E=    -405.8294100     t=   199407.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50936  did not converge
Qu      50936 E=   418576.1246413493 steps= 6018 RMS= 0.56332E-02 Markov E=    -405.8294100     t=   199433.8
Qu      50937 E=     -404.6400981366 steps=  510 RMS= 0.91046E-03 Markov E=    -405.8294100     t=   199435.4
Qu      50938 E=     -387.0258116400 steps=  792 RMS= 0.85050E-03 Markov E=    -405.8294100     t=   199438.1
Qu      50939 E=     -405.8294151042 steps=  438 RMS= 0.94577E-03 Markov E=    -405.8294100     t=   199439.4
Qu      50940 E=     -392.6948453901 steps=  800 RMS= 0.94998E-03 Markov E=    -405.8294151     t=   199442.2
Qu      50941 E=     -400.1145198304 steps=  488 RMS= 0.88962E-03 Markov E=    -405.8294151     t=   199443.6
Qu      50942 E=     -405.8492917006 steps=  758 RMS= 0.86160E-03 Markov E=    -405.8294151     t=   199446.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50943  did not converge
Qu      50943 E=   971902.5829293423 steps= 9372 RMS= 0.19481E-01 Markov E=    -405.8492917     t=   199487.6
Qu      50944 E=     -405.8294113596 steps=  449 RMS= 0.99560E-03 Markov E=    -405.8492917     t=   199489.1
Qu      50945 E=     -385.4118359322 steps=  575 RMS= 0.86595E-03 Markov E=    -405.8294114     t=   199491.2
Qu      50946 E=     -393.7999369091 steps=  507 RMS= 0.87024E-03 Markov E=    -405.8294114     t=   199493.0
Qu      50947 E=     -394.1376484854 steps=  458 RMS= 0.90821E-03 Markov E=    -405.8294114     t=   199494.5
Qu      50948 E=     -393.4389619818 steps=  487 RMS= 0.90273E-03 Markov E=    -405.8294114     t=   199496.1
Qu      50949 E=     -394.8543950788 steps=  730 RMS= 0.92802E-03 Markov E=    -405.8294114     t=   199499.1
Qu      50950 E=     -405.0169086048 steps=  954 RMS= 0.97426E-03 Markov E=    -405.8294114     t=   199503.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50951  did not converge
Qu      50951 E=   418582.8963944356 steps= 6568 RMS= 0.49860E-02 Markov E=    -405.0169086     t=   199541.1
Qu      50952 E=     -393.8282753816 steps=  802 RMS= 0.89313E-03 Markov E=    -405.0169086     t=   199544.1
Qu      50953 E=     -384.1823118438 steps=  625 RMS= 0.99767E-03 Markov E=    -405.0169086     t=   199546.2
Qu      50954 E=     -405.0131982137 steps=  371 RMS= 0.89181E-03 Markov E=    -405.0169086     t=   199547.2
Qu      50955 E=     -402.2916326360 steps=  485 RMS= 0.99562E-03 Markov E=    -405.0131982     t=   199548.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50956  did not converge
Qu      50956 E=   557871.7218274603 steps= 8260 RMS= 0.63362E-02 Markov E=    -405.0131982     t=   199586.3
Qu      50957 E=     -392.0315531501 steps=  557 RMS= 0.97941E-03 Markov E=    -405.0131982     t=   199588.0
Qu      50958 E=     -405.0132056310 steps=  634 RMS= 0.96596E-03 Markov E=    -405.0131982     t=   199590.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50959  did not converge
Qu      50959 E=   557945.9741786148 steps= 9460 RMS= 0.41951E-02 Markov E=    -405.0132056     t=   199631.7
Qu      50960 E=     -401.2147515464 steps=  508 RMS= 0.87253E-03 Markov E=    -405.0132056     t=   199633.2
Qu      50961 E=     -394.3760043997 steps=  468 RMS= 0.95237E-03 Markov E=    -405.0132056     t=   199634.6
Qu      50962 E=     -405.0131856116 steps=  372 RMS= 0.89942E-03 Markov E=    -405.0132056     t=   199635.6
Qu      50963 E=     -405.1523245992 steps=  870 RMS= 0.92790E-03 Markov E=    -405.0131856     t=   199638.6
Qu      50964 E=     -395.4113357913 steps=  766 RMS= 0.67705E-03 Markov E=    -405.1523246     t=   199641.3
Qu      50965 E=     3308.9936756544 steps=  579 RMS= 0.94136E-03 Markov E=    -405.1523246     t=   199643.1
Qu      50966 E=     -391.3936885371 steps=  489 RMS= 0.82132E-03 Markov E=    -405.1523246     t=   199644.5
Qu      50967 E=     -405.0327602977 steps=  549 RMS= 0.81698E-03 Markov E=    -405.1523246     t=   199646.3
Qu      50968 E=     -393.7802275188 steps=  794 RMS= 0.75005E-03 Markov E=    -405.0327603     t=   199649.1
Qu      50969 E=   147713.4757678532 steps= 4864 RMS= 0.99516E-03 Markov E=    -405.0327603     t=   199670.1
Qu      50970 E=     -385.7530164596 steps=  931 RMS= 0.76471E-03 Markov E=    -405.0327603     t=   199673.4
Qu      50971 E=     -396.0142705702 steps=  654 RMS= 0.88747E-03 Markov E=    -405.0327603     t=   199675.5
Qu      50972 E=     -397.0224613419 steps=  506 RMS= 0.91197E-03 Markov E=    -405.0327603     t=   199677.1
Qu      50973 E=     -388.5179239229 steps=  833 RMS= 0.99905E-03 Markov E=    -405.0327603     t=   199680.0
Qu      50974 E=     -392.2487096139 steps=  754 RMS= 0.85114E-03 Markov E=    -405.0327603     t=   199682.6
Qu      50975 E=     2112.6872925296 steps=  944 RMS= 0.90250E-03 Markov E=    -405.0327603     t=   199685.7
Qu      50976 E=     -393.5073446285 steps=  401 RMS= 0.91258E-03 Markov E=    -405.0327603     t=   199686.8
Qu      50977 E=     -393.3851072685 steps=  892 RMS= 0.84468E-03 Markov E=    -405.0327603     t=   199690.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50978  did not converge
Qu      50978 E=     -397.2347812603 steps=  997 RMS= 0.39495E-01 Markov E=    -405.0327603     t=   199693.8
Qu      50979 E=     -405.0132364525 steps=  512 RMS= 0.99161E-03 Markov E=    -405.0327603     t=   199695.3
Qu      50980 E=     -405.0170855048 steps=  452 RMS= 0.63874E-03 Markov E=    -405.0132365     t=   199696.6
Qu      50981 E=     -405.0131966591 steps=  373 RMS= 0.95035E-03 Markov E=    -405.0170855     t=   199697.6
Qu      50982 E=     -380.3364392165 steps=  617 RMS= 0.94152E-03 Markov E=    -405.0131967     t=   199699.6
Qu      50983 E=     -404.9882448296 steps=  761 RMS= 0.82509E-03 Markov E=    -405.0131967     t=   199702.2
Qu      50984 E=     -403.0103965155 steps=  536 RMS= 0.83157E-03 Markov E=    -404.9882448     t=   199703.8
Qu      50985 E=     -405.0360643944 steps=  570 RMS= 0.81747E-03 Markov E=    -404.9882448     t=   199705.6
Qu      50986 E=     3275.2945155505 steps=  976 RMS= 0.97108E-03 Markov E=    -405.0360644     t=   199709.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   50987  did not converge
Qu      50987 E=   407369.6894054557 steps= 8233 RMS= 0.10506E-01 Markov E=    -405.0360644     t=   199746.8
Qu      50988 E=     -390.7998123655 steps=  512 RMS= 0.81378E-03 Markov E=    -405.0360644     t=   199748.3
Qu      50989 E=     -393.8586031015 steps=  548 RMS= 0.94998E-03 Markov E=    -405.0360644     t=   199750.0
Qu      50990 E=     5467.4373457588 steps=  942 RMS= 0.91653E-03 Markov E=    -405.0360644     t=   199753.3
Qu      50991 E=     -401.8298670561 steps=  468 RMS= 0.98176E-03 Markov E=    -405.0360644     t=   199754.7
Qu      50992 E=     -404.5164839692 steps= 1473 RMS= 0.97068E-03 Markov E=    -401.8298671     t=   199760.2
Qu      50993 E=     -404.3366732757 steps=  475 RMS= 0.98175E-03 Markov E=    -404.5164840     t=   199761.6
Qu      50994 E=     -404.5164574056 steps=  418 RMS= 0.93921E-03 Markov E=    -404.3366733     t=   199762.8
Qu      50995 E=     -404.1913322999 steps=  796 RMS= 0.96640E-03 Markov E=    -404.5164574     t=   199765.5
Qu      50996 E=     -388.1341742152 steps=  841 RMS= 0.88284E-03 Markov E=    -404.1913323     t=   199768.4
Qu      50997 E=     -408.5883861918 steps=  514 RMS= 0.96595E-03 Markov E=    -404.1913323     t=   199770.0
Qu      50998 E=     -398.0702993467 steps=  843 RMS= 0.99848E-03 Markov E=    -408.5883862     t=   199773.1
WARNING - Quench   50999  did not converge
Qu      50999 E=   419329.7112485802 steps=10000 RMS= 0.87140E-01 Markov E=    -408.5883862     t=   199816.9
Qu      51000 E=     -372.3244412060 steps=  599 RMS= 0.83065E-03 Markov E=    -408.5883862     t=   199818.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      51001 E=     -390.2966022953 steps=  825 RMS= 0.62844E-03 Markov E=    -408.5883862     t=   199821.7
Qu      51002 E=     -390.7492749103 steps=  927 RMS= 0.91537E-03 Markov E=    -408.5883862     t=   199825.0
WARNING - Quench   51003  did not converge
Qu      51003 E=  1644858.5752377910 steps=10000 RMS=  1.0793     Markov E=    -408.5883862     t=   199869.4
Qu      51004 E=     -404.5164752882 steps=  600 RMS= 0.93989E-03 Markov E=    -408.5883862     t=   199871.4
Qu      51005 E=     -408.5878979605 steps=  562 RMS= 0.87322E-03 Markov E=    -408.5883862     t=   199873.1
Qu      51006 E=     -395.7055499814 steps=  802 RMS= 0.96544E-03 Markov E=    -408.5878980     t=   199876.0
Qu      51007 E=     -397.2431477089 steps=  585 RMS= 0.91395E-03 Markov E=    -408.5878980     t=   199877.8
Qu      51008 E=     -386.9908114707 steps=  881 RMS= 0.66945E-03 Markov E=    -408.5878980     t=   199881.0
Qu      51009 E=     -405.9829395004 steps=  381 RMS= 0.97403E-03 Markov E=    -408.5878980     t=   199882.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51010  did not converge
Qu      51010 E=     -385.3941236500 steps=  989 RMS= 0.37216E-01 Markov E=    -408.5878980     t=   199885.6
Qu      51011 E=     -397.1926784380 steps=  812 RMS= 0.99288E-03 Markov E=    -408.5878980     t=   199888.5
Qu      51012 E=     -390.6694727376 steps=  455 RMS= 0.82368E-03 Markov E=    -408.5878980     t=   199889.8
Qu      51013 E=     -404.4330894106 steps=  655 RMS= 0.83585E-03 Markov E=    -408.5878980     t=   199892.0
Qu      51014 E=     -393.9548817822 steps=  638 RMS= 0.87065E-03 Markov E=    -408.5878980     t=   199894.1
Qu      51015 E=     -399.6903867859 steps=  498 RMS= 0.78118E-03 Markov E=    -408.5878980     t=   199895.6
Qu      51016 E=     -408.5878888774 steps=  322 RMS= 0.97792E-03 Markov E=    -408.5878980     t=   199896.5
Qu      51017 E=     2974.5771956286 steps=  665 RMS= 0.69918E-03 Markov E=    -408.5878889     t=   199898.7
Qu      51018 E=     -384.1516291994 steps=  525 RMS= 0.80026E-03 Markov E=    -408.5878889     t=   199900.2
Qu      51019 E=     -408.5879069408 steps=  395 RMS= 0.92703E-03 Markov E=    -408.5878889     t=   199901.3
Qu      51020 E=     -402.3624479112 steps=  703 RMS= 0.98791E-03 Markov E=    -408.5879069     t=   199903.7
WARNING - Quench   51021  did not converge
Qu      51021 E=   912842.5711120104 steps=10000 RMS=  1.7576     Markov E=    -408.5879069     t=   199947.4
Qu      51022 E=     -408.5879076817 steps=  312 RMS= 0.92943E-03 Markov E=    -408.5879069     t=   199948.2
Qu      51023 E=     -382.5606650831 steps=  731 RMS= 0.67248E-03 Markov E=    -408.5879077     t=   199950.8
Qu      51024 E=     -389.4682113127 steps=  935 RMS= 0.73394E-03 Markov E=    -408.5879077     t=   199954.1
Qu      51025 E=     -400.8710969737 steps=  882 RMS= 0.92378E-03 Markov E=    -408.5879077     t=   199957.2
Qu      51026 E=     -404.5186491555 steps=  689 RMS= 0.81943E-03 Markov E=    -408.5879077     t=   199959.5
Qu      51027 E=     -388.2763307032 steps=  631 RMS= 0.98798E-03 Markov E=    -408.5879077     t=   199961.6
Qu      51028 E=     -393.3010985990 steps=  722 RMS= 0.92290E-03 Markov E=    -408.5879077     t=   199964.0
Qu      51029 E=     -398.4297126133 steps=  566 RMS= 0.99413E-03 Markov E=    -408.5879077     t=   199965.8
Qu      51030 E=     -404.5164701677 steps=  410 RMS= 0.88247E-03 Markov E=    -408.5879077     t=   199966.9
Qu      51031 E=     -404.5170906724 steps=  698 RMS= 0.79179E-03 Markov E=    -408.5879077     t=   199969.3
Qu      51032 E=     -395.1678467389 steps=  762 RMS= 0.81618E-03 Markov E=    -408.5879077     t=   199971.8
Qu      51033 E=     -387.9559284978 steps=  482 RMS= 0.90558E-03 Markov E=    -408.5879077     t=   199973.2
Qu      51034 E=     3279.5128654226 steps=  715 RMS= 0.67772E-03 Markov E=    -408.5879077     t=   199975.6
Qu      51035 E=     -401.8868093640 steps=  643 RMS= 0.90558E-03 Markov E=    -408.5879077     t=   199977.7
Qu      51036 E=     -393.8667767965 steps=  478 RMS= 0.86421E-03 Markov E=    -408.5879077     t=   199979.1
Qu      51037 E=     -394.0578352224 steps=  540 RMS= 0.66144E-03 Markov E=    -408.5879077     t=   199980.8
Qu      51038 E=     -377.2849868689 steps=  764 RMS= 0.98273E-03 Markov E=    -408.5879077     t=   199983.2
Qu      51039 E=     -404.5365792316 steps=  853 RMS= 0.94742E-03 Markov E=    -408.5879077     t=   199986.1
Qu      51040 E=     -387.4610899869 steps=  834 RMS= 0.74281E-03 Markov E=    -408.5879077     t=   199989.0
Qu      51041 E=     -404.5163263742 steps=  532 RMS= 0.68603E-03 Markov E=    -408.5879077     t=   199990.7
Qu      51042 E=     -407.1929837978 steps=  594 RMS= 0.84864E-03 Markov E=    -408.5879077     t=   199992.6
Qu      51043 E=     -393.0298594836 steps= 1183 RMS= 0.90195E-03 Markov E=    -408.5879077     t=   199997.1
Qu      51044 E=     2981.6010728532 steps=  951 RMS= 0.69574E-03 Markov E=    -408.5879077     t=   200000.4
Qu      51045 E=     -391.5092112687 steps= 1228 RMS= 0.87979E-03 Markov E=    -408.5879077     t=   200005.0
Qu      51046 E=     -393.8667521950 steps=  546 RMS= 0.99965E-03 Markov E=    -408.5879077     t=   200006.7
Qu      51047 E=     -403.6024647201 steps=  840 RMS= 0.93574E-03 Markov E=    -408.5879077     t=   200009.6
Qu      51048 E=     -393.9548249058 steps=  449 RMS= 0.93271E-03 Markov E=    -408.5879077     t=   200010.9
Qu      51049 E=     -376.2114256995 steps=  733 RMS= 0.98296E-03 Markov E=    -408.5879077     t=   200013.5
Qu      51050 E=     -389.0459855295 steps=  895 RMS= 0.80619E-03 Markov E=    -408.5879077     t=   200016.8
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      51051 E=     -404.5164622662 steps=  456 RMS= 0.94871E-03 Markov E=    -408.5879077     t=   200018.1
Qu      51052 E=     -408.5879098153 steps=  424 RMS= 0.81133E-03 Markov E=    -408.5879077     t=   200019.3
Qu      51053 E=     -408.5879042963 steps=  300 RMS= 0.94933E-03 Markov E=    -408.5879098     t=   200020.0
Qu      51054 E=     -408.5878871570 steps=  326 RMS= 0.91237E-03 Markov E=    -408.5879043     t=   200020.9
Qu      51055 E=     -404.5317070138 steps=  516 RMS= 0.75002E-03 Markov E=    -408.5878872     t=   200022.4
Qu      51056 E=     -408.5879137978 steps=  472 RMS= 0.91176E-03 Markov E=    -408.5878872     t=   200023.8
Qu      51057 E=     -404.5154376809 steps=  808 RMS= 0.52746E-03 Markov E=    -408.5879138     t=   200026.6
Qu      51058 E=     -388.9566438641 steps=  755 RMS= 0.98469E-03 Markov E=    -408.5879138     t=   200029.3
Qu      51059 E=     -387.4353842929 steps=  609 RMS= 0.93678E-03 Markov E=    -408.5879138     t=   200031.3
Qu      51060 E=     -404.2028561437 steps=  764 RMS= 0.71916E-03 Markov E=    -408.5879138     t=   200033.9
Qu      51061 E=     -404.5164631909 steps=  481 RMS= 0.86851E-03 Markov E=    -408.5879138     t=   200035.3
Qu      51062 E=     -369.0371094808 steps=  938 RMS= 0.68092E-03 Markov E=    -408.5879138     t=   200038.7
Qu      51063 E=     -398.4355918144 steps=  564 RMS= 0.79395E-03 Markov E=    -408.5879138     t=   200040.5
Qu      51064 E=     -404.5164668140 steps=  436 RMS= 0.99974E-03 Markov E=    -408.5879138     t=   200041.7
Qu      51065 E=     -404.5164301872 steps=  335 RMS= 0.91759E-03 Markov E=    -404.5164668     t=   200042.6
Qu      51066 E=     -393.3132968860 steps=  666 RMS= 0.92956E-03 Markov E=    -404.5164302     t=   200044.8
Qu      51067 E=     -404.5164644625 steps=  384 RMS= 0.98499E-03 Markov E=    -404.5164302     t=   200045.9
Qu      51068 E=     -404.5190816043 steps=  621 RMS= 0.58969E-03 Markov E=    -404.5164645     t=   200047.9
Qu      51069 E=     -387.5026541001 steps=  596 RMS= 0.96794E-03 Markov E=    -404.5190816     t=   200049.8
Qu      51070 E=     -404.5164638952 steps=  489 RMS= 0.77037E-03 Markov E=    -404.5190816     t=   200051.3
Qu      51071 E=     -404.5164786310 steps=  518 RMS= 0.98499E-03 Markov E=    -404.5164639     t=   200052.9
Qu      51072 E=     -387.5017712590 steps=  708 RMS= 0.91665E-03 Markov E=    -404.5164786     t=   200055.3
Qu      51073 E=     -404.5164140764 steps=  358 RMS= 0.94669E-03 Markov E=    -404.5164786     t=   200056.2
Qu      51074 E=     -404.0278207409 steps=  409 RMS= 0.93181E-03 Markov E=    -404.5164141     t=   200057.4
Qu      51075 E=     2932.9251138067 steps= 1022 RMS= 0.98187E-03 Markov E=    -404.0278207     t=   200061.0
Qu      51076 E=     -403.8242563397 steps=  828 RMS= 0.63750E-03 Markov E=    -404.0278207     t=   200064.0
Qu      51077 E=     -403.8242503736 steps=  488 RMS= 0.78533E-03 Markov E=    -403.8242563     t=   200065.5
Qu      51078 E=     -390.0873135647 steps=  668 RMS= 0.99480E-03 Markov E=    -403.8242504     t=   200067.7
Qu      51079 E=     -403.8242492762 steps=  452 RMS= 0.98087E-03 Markov E=    -403.8242504     t=   200069.0
Qu      51080 E=     -392.4661952536 steps=  687 RMS= 0.89693E-03 Markov E=    -403.8242493     t=   200071.2
Qu      51081 E=     -404.4406709290 steps=  681 RMS= 0.78030E-03 Markov E=    -403.8242493     t=   200073.5
Qu      51082 E=     -388.0868837681 steps=  841 RMS= 0.91278E-03 Markov E=    -404.4406709     t=   200076.4
Qu      51083 E=     -391.1907683610 steps=  761 RMS= 0.69992E-03 Markov E=    -404.4406709     t=   200079.1
Qu      51084 E=     -388.6414416953 steps=  725 RMS= 0.62945E-03 Markov E=    -404.4406709     t=   200081.5
Qu      51085 E=     -408.9487141965 steps=  581 RMS= 0.86747E-03 Markov E=    -404.4406709     t=   200083.4
Qu      51086 E=     -391.1048685987 steps=  710 RMS= 0.90307E-03 Markov E=    -408.9487142     t=   200085.8
Qu      51087 E=     2986.5171544535 steps=  879 RMS= 0.90138E-03 Markov E=    -408.9487142     t=   200088.9
Qu      51088 E=     -404.0169997584 steps=  620 RMS= 0.81017E-03 Markov E=    -408.9487142     t=   200091.0
Qu      51089 E=     -387.2121951158 steps=  724 RMS= 0.94249E-03 Markov E=    -408.9487142     t=   200093.4
Qu      51090 E=     -408.3275415482 steps=  496 RMS= 0.83289E-03 Markov E=    -408.9487142     t=   200094.9
Qu      51091 E=     -404.9258789437 steps=  707 RMS= 0.63436E-03 Markov E=    -408.9487142     t=   200097.2
Qu      51092 E=     -391.2604628794 steps=  491 RMS= 0.80949E-03 Markov E=    -404.9258789     t=   200098.7
Qu      51093 E=     -404.8964549118 steps=  406 RMS= 0.98496E-03 Markov E=    -404.9258789     t=   200099.8
Qu      51094 E=     -397.1251515251 steps=  820 RMS= 0.96823E-03 Markov E=    -404.8964549     t=   200102.7
Qu      51095 E=     -404.0169760069 steps=  655 RMS= 0.88047E-03 Markov E=    -404.8964549     t=   200104.9
Qu      51096 E=     -404.9094298655 steps=  500 RMS= 0.84531E-03 Markov E=    -404.8964549     t=   200106.4
Qu      51097 E=     -387.2122690954 steps=  644 RMS= 0.80246E-03 Markov E=    -404.9094299     t=   200108.5
Qu      51098 E=     -403.4720552343 steps=  479 RMS= 0.95130E-03 Markov E=    -404.9094299     t=   200110.0
Qu      51099 E=     -390.8734901547 steps=  969 RMS= 0.84870E-03 Markov E=    -404.9094299     t=   200113.4
Qu      51100 E=     -391.9405822057 steps=  742 RMS= 0.96096E-03 Markov E=    -404.9094299     t=   200116.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      51101 E=     -404.8964766097 steps=  468 RMS= 0.98852E-03 Markov E=    -404.9094299     t=   200117.4
Qu      51102 E=     -390.6933716253 steps=  455 RMS= 0.80476E-03 Markov E=    -404.8964766     t=   200118.8
Qu      51103 E=     -388.8306632227 steps=  731 RMS= 0.85448E-03 Markov E=    -404.8964766     t=   200121.1
Qu      51104 E=     -408.9486770809 steps=  442 RMS= 0.93615E-03 Markov E=    -404.8964766     t=   200122.4
Qu      51105 E=   147608.0976971209 steps= 4382 RMS= 0.72006E-03 Markov E=    -408.9486771     t=   200141.5
Qu      51106 E=     2094.5915015309 steps=  753 RMS= 0.97166E-03 Markov E=    -408.9486771     t=   200144.1
Qu      51107 E=     -386.9504900558 steps=  977 RMS= 0.71604E-03 Markov E=    -408.9486771     t=   200147.6
Qu      51108 E=     -388.5077055616 steps=  715 RMS= 0.98605E-03 Markov E=    -408.9486771     t=   200150.0
Qu      51109 E=     -394.5061162086 steps=  926 RMS= 0.93402E-03 Markov E=    -408.9486771     t=   200153.3
Qu      51110 E=     -379.2203783888 steps=  650 RMS= 0.97171E-03 Markov E=    -408.9486771     t=   200155.4
Qu      51111 E=     -390.3199896019 steps=  438 RMS= 0.86789E-03 Markov E=    -408.9486771     t=   200156.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51112  did not converge
Qu      51112 E=     -390.9297671874 steps=  979 RMS= 0.19675     Markov E=    -408.9486771     t=   200160.3
Qu      51113 E=     -403.5054187973 steps=  866 RMS= 0.99174E-03 Markov E=    -408.9486771     t=   200163.3
WARNING - Quench   51114  did not converge
Qu      51114 E=   407371.8461536774 steps=10000 RMS= 0.29053     Markov E=    -408.9486771     t=   200208.5
Qu      51115 E=     -404.8964753920 steps=  543 RMS= 0.90037E-03 Markov E=    -408.9486771     t=   200210.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51116  did not converge
Qu      51116 E=   563061.0680620563 steps= 6567 RMS= 0.76438E-02 Markov E=    -408.9486771     t=   200239.4
Qu      51117 E=     -404.8964535360 steps=  644 RMS= 0.83431E-03 Markov E=    -408.9486771     t=   200241.5
Qu      51118 E=     -408.9486859218 steps=  446 RMS= 0.96156E-03 Markov E=    -408.9486771     t=   200242.8
Qu      51119 E=     -397.5659427080 steps=  820 RMS= 0.97414E-03 Markov E=    -408.9486859     t=   200245.5
Qu      51120 E=     -399.4632238395 steps= 1050 RMS= 0.68433E-03 Markov E=    -408.9486859     t=   200249.5
Qu      51121 E=     -399.3303821386 steps=  799 RMS= 0.86364E-03 Markov E=    -408.9486859     t=   200252.2
Qu      51122 E=     -393.5342344103 steps=  554 RMS= 0.91092E-03 Markov E=    -408.9486859     t=   200253.9
Qu      51123 E=     -386.2999687109 steps=  781 RMS= 0.78445E-03 Markov E=    -408.9486859     t=   200256.6
Qu      51124 E=     -391.1048452605 steps=  600 RMS= 0.97591E-03 Markov E=    -408.9486859     t=   200258.5
Qu      51125 E=     -387.8992539358 steps=  697 RMS= 0.92604E-03 Markov E=    -408.9486859     t=   200260.8
Qu      51126 E=     -389.7866160349 steps=  639 RMS= 0.70588E-03 Markov E=    -408.9486859     t=   200262.8
Qu      51127 E=     -386.9796075025 steps=  654 RMS= 0.88259E-03 Markov E=    -408.9486859     t=   200265.0
Qu      51128 E=     -401.8614083554 steps=  736 RMS= 0.83053E-03 Markov E=    -408.9486859     t=   200267.5
Qu      51129 E=     3282.3890487108 steps=  748 RMS= 0.73905E-03 Markov E=    -408.9486859     t=   200270.0
Qu      51130 E=     -404.2875837020 steps=  818 RMS= 0.64439E-03 Markov E=    -408.9486859     t=   200273.0
Qu      51131 E=     -401.5259925354 steps=  581 RMS= 0.92549E-03 Markov E=    -408.9486859     t=   200274.9
Qu      51132 E=     -400.6014858759 steps=  652 RMS= 0.92001E-03 Markov E=    -408.9486859     t=   200277.1
Qu      51133 E=     -387.6109321915 steps=  600 RMS= 0.84216E-03 Markov E=    -408.9486859     t=   200279.0
Qu      51134 E=     -404.8964935338 steps=  565 RMS= 0.89537E-03 Markov E=    -408.9486859     t=   200280.8
Qu      51135 E=     -404.8964472427 steps=  417 RMS= 0.97254E-03 Markov E=    -404.8964935     t=   200281.9
Qu      51136 E=     -389.4362200108 steps=  978 RMS= 0.79347E-03 Markov E=    -404.8964472     t=   200285.5
Qu      51137 E=     -394.3775675796 steps=  719 RMS= 0.71573E-03 Markov E=    -404.8964472     t=   200287.9
Qu      51138 E=     -403.5088948144 steps=  729 RMS= 0.98568E-03 Markov E=    -404.8964472     t=   200290.4
WARNING - Quench   51139  did not converge
Qu      51139 E=  1003931.0646192180 steps=10000 RMS=  1.5435     Markov E=    -403.5088948     t=   200334.8
Qu      51140 E=     -396.6957712127 steps=  537 RMS= 0.96880E-03 Markov E=    -403.5088948     t=   200336.5
Qu      51141 E=     -395.9211471968 steps= 1017 RMS= 0.99087E-03 Markov E=    -403.5088948     t=   200340.3
Qu      51142 E=     -377.4516172849 steps=  664 RMS= 0.64126E-03 Markov E=    -403.5088948     t=   200342.6
Qu      51143 E=     -397.2248739413 steps=  661 RMS= 0.77482E-03 Markov E=    -403.5088948     t=   200344.8
Qu      51144 E=     -391.4073620755 steps=  741 RMS= 0.98291E-03 Markov E=    -403.5088948     t=   200347.3
Qu      51145 E=     -391.9002235935 steps=  710 RMS= 0.69193E-03 Markov E=    -403.5088948     t=   200349.8
Qu      51146 E=     -393.3111822509 steps=  680 RMS= 0.74852E-03 Markov E=    -403.5088948     t=   200352.1
Qu      51147 E=     -396.7173100259 steps=  582 RMS= 0.74906E-03 Markov E=    -403.5088948     t=   200353.9
Qu      51148 E=     -393.1362746826 steps=  510 RMS= 0.96254E-03 Markov E=    -403.5088948     t=   200355.5
Qu      51149 E=     -390.0142643768 steps=  776 RMS= 0.98983E-03 Markov E=    -403.5088948     t=   200358.1
Qu      51150 E=     -393.7243415101 steps=  679 RMS= 0.85897E-03 Markov E=    -403.5088948     t=   200360.4
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      51151 E=     -397.8491185746 steps=  389 RMS= 0.70619E-03 Markov E=    -403.5088948     t=   200361.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51152  did not converge
Qu      51152 E=   407366.0232940223 steps= 7761 RMS= 0.12048E-01 Markov E=    -403.5088948     t=   200396.6
Qu      51153 E=     -389.2773438656 steps=  512 RMS= 0.94245E-03 Markov E=    -403.5088948     t=   200398.2
Qu      51154 E=     -407.3780338817 steps=  532 RMS= 0.97019E-03 Markov E=    -403.5088948     t=   200399.8
Qu      51155 E=     -407.1476387490 steps=  716 RMS= 0.95779E-03 Markov E=    -407.3780339     t=   200402.2
Qu      51156 E=     -398.9737380298 steps=  589 RMS= 0.82848E-03 Markov E=    -407.3780339     t=   200404.1
Qu      51157 E=     -396.3114873826 steps=  667 RMS= 0.96723E-03 Markov E=    -407.3780339     t=   200406.3
Qu      51158 E=     -395.5990165656 steps=  807 RMS= 0.92999E-03 Markov E=    -407.3780339     t=   200409.2
Qu      51159 E=     -398.9641923605 steps=  876 RMS= 0.87279E-03 Markov E=    -407.3780339     t=   200412.3
Qu      51160 E=     -396.2977918252 steps=  540 RMS= 0.89079E-03 Markov E=    -407.3780339     t=   200414.0
Qu      51161 E=     -383.2723132886 steps=  879 RMS= 0.96595E-03 Markov E=    -407.3780339     t=   200417.7
WARNING - Quench   51162  did not converge
Qu      51162 E=  1014868.7900687990 steps=10000 RMS= 0.54936E-01 Markov E=    -407.3780339     t=   200473.6
Qu      51163 E=     -391.5702372946 steps=  499 RMS= 0.74304E-03 Markov E=    -407.3780339     t=   200475.3
Qu      51164 E=     -397.4953016663 steps=  705 RMS= 0.82814E-03 Markov E=    -407.3780339     t=   200478.3
Qu      51165 E=     -384.3465578393 steps=  506 RMS= 0.97499E-03 Markov E=    -407.3780339     t=   200480.0
Qu      51166 E=     -395.7755543820 steps=  797 RMS= 0.93467E-03 Markov E=    -407.3780339     t=   200483.4
Qu      51167 E=     -407.3780407808 steps=  427 RMS= 0.94611E-03 Markov E=    -407.3780339     t=   200484.8
Qu      51168 E=     -395.1255608367 steps=  692 RMS= 0.65889E-03 Markov E=    -407.3780408     t=   200487.6
Qu      51169 E=     -384.6972309438 steps=  697 RMS= 0.94915E-03 Markov E=    -407.3780408     t=   200490.4
Qu      51170 E=     -399.6452868179 steps=  699 RMS= 0.95185E-03 Markov E=    -407.3780408     t=   200493.1
Qu      51171 E=     -404.5347514031 steps=  779 RMS= 0.89456E-03 Markov E=    -407.3780408     t=   200496.4
Qu      51172 E=     -393.1004913446 steps= 1098 RMS= 0.83787E-03 Markov E=    -407.3780408     t=   200501.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51173  did not converge
Qu      51173 E=     -397.8765517243 steps=  990 RMS=  184.79     Markov E=    -407.3780408     t=   200505.5
Qu      51174 E=     -399.5946873753 steps=  821 RMS= 0.88331E-03 Markov E=    -407.3780408     t=   200508.9
Qu      51175 E=     -403.9619700566 steps=  313 RMS= 0.76051E-03 Markov E=    -407.3780408     t=   200509.8
Qu      51176 E=     -407.3780344622 steps=  387 RMS= 0.92921E-03 Markov E=    -407.3780408     t=   200511.0
Qu      51177 E=     -396.3300855828 steps=  591 RMS= 0.89281E-03 Markov E=    -407.3780345     t=   200513.2
Qu      51178 E=     -394.1159685207 steps=  405 RMS= 0.81972E-03 Markov E=    -407.3780345     t=   200514.5
Qu      51179 E=     -388.7708923628 steps=  735 RMS= 0.68368E-03 Markov E=    -407.3780345     t=   200517.4
Qu      51180 E=     -407.3780343540 steps=  321 RMS= 0.95996E-03 Markov E=    -407.3780345     t=   200518.3
Qu      51181 E=     -407.0145851079 steps=  380 RMS= 0.97727E-03 Markov E=    -407.3780344     t=   200519.4
Qu      51182 E=     -391.5712222036 steps=  694 RMS= 0.86550E-03 Markov E=    -407.0145851     t=   200522.2
Qu      51183 E=     -392.1611107653 steps=  680 RMS= 0.78587E-03 Markov E=    -407.0145851     t=   200524.9
Qu      51184 E=     -399.5991585978 steps=  702 RMS= 0.89444E-03 Markov E=    -407.0145851     t=   200527.7
Qu      51185 E=     -383.9952027379 steps=  745 RMS= 0.90093E-03 Markov E=    -407.0145851     t=   200530.8
Qu      51186 E=     -407.4065307676 steps=  940 RMS= 0.92452E-03 Markov E=    -407.0145851     t=   200535.0
Qu      51187 E=     -399.6613321943 steps=  954 RMS= 0.84415E-03 Markov E=    -407.4065308     t=   200539.1
Qu      51188 E=     -398.9369541717 steps=  593 RMS= 0.82670E-03 Markov E=    -407.4065308     t=   200541.4
Qu      51189 E=     -398.9737810679 steps=  465 RMS= 0.98705E-03 Markov E=    -407.4065308     t=   200542.9
Qu      51190 E=     -390.1457969927 steps=  659 RMS= 0.71139E-03 Markov E=    -407.4065308     t=   200545.5
Qu      51191 E=     2922.9532854861 steps=  907 RMS= 0.62508E-03 Markov E=    -407.4065308     t=   200549.4
Qu      51192 E=     -393.7780325841 steps=  515 RMS= 0.88045E-03 Markov E=    -407.4065308     t=   200551.3
Qu      51193 E=     -389.8854162997 steps=  782 RMS= 0.99928E-03 Markov E=    -407.4065308     t=   200554.4
WARNING - Quench   51194  did not converge
Qu      51194 E=  1014858.5650709360 steps=10000 RMS=  1.2297     Markov E=    -407.4065308     t=   200601.4
Qu      51195 E=     -379.2988989409 steps= 1233 RMS= 0.84966E-03 Markov E=    -407.4065308     t=   200605.9
Qu      51196 E=     -395.1255633284 steps=  797 RMS= 0.58450E-03 Markov E=    -407.4065308     t=   200608.7
Qu      51197 E=     -392.3295616022 steps=  627 RMS= 0.86466E-03 Markov E=    -407.4065308     t=   200610.7
Qu      51198 E=     -402.1256979830 steps=  688 RMS= 0.96930E-03 Markov E=    -407.4065308     t=   200613.0
Qu      51199 E=     -407.1474633160 steps=  430 RMS= 0.96280E-03 Markov E=    -407.4065308     t=   200614.2
Qu      51200 E=     -407.1476919872 steps=  437 RMS= 0.71178E-03 Markov E=    -407.1474633     t=   200615.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51201  did not converge
Qu      51201 E=     -398.3875230320 steps=  989 RMS=  19.341     Markov E=    -407.1476920     t=   200619.0
Qu      51202 E=     -388.2788451600 steps=  844 RMS= 0.91008E-03 Markov E=    -407.1476920     t=   200622.0
Qu      51203 E=     -403.7028139039 steps=  682 RMS= 0.95782E-03 Markov E=    -407.1476920     t=   200624.3
Qu      51204 E=     -391.0322046736 steps=  771 RMS= 0.96851E-03 Markov E=    -407.1476920     t=   200627.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51205  did not converge
Qu      51205 E=   418582.8017977307 steps= 8328 RMS= 0.18710E-02 Markov E=    -407.1476920     t=   200664.6
Qu      51206 E=     -394.3865721994 steps=  711 RMS= 0.65806E-03 Markov E=    -407.1476920     t=   200667.0
Qu      51207 E=     -382.4482103247 steps= 1230 RMS= 0.91553E-03 Markov E=    -407.1476920     t=   200671.4
Qu      51208 E=     -407.1474783764 steps=  329 RMS= 0.82440E-03 Markov E=    -407.1476920     t=   200672.2
Qu      51209 E=     -375.0131577122 steps=  929 RMS= 0.94372E-03 Markov E=    -407.1474784     t=   200675.4
Qu      51210 E=     -403.7028822123 steps=  509 RMS= 0.92605E-03 Markov E=    -407.1474784     t=   200677.0
Qu      51211 E=     -403.7028684680 steps=  417 RMS= 0.93486E-03 Markov E=    -407.1474784     t=   200678.1
Qu      51212 E=     -390.2701025131 steps=  697 RMS= 0.92784E-03 Markov E=    -407.1474784     t=   200680.5
Qu      51213 E=     -385.4677748444 steps=  782 RMS= 0.96056E-03 Markov E=    -407.1474784     t=   200683.1
Qu      51214 E=     -393.1820067297 steps=  529 RMS= 0.92561E-03 Markov E=    -407.1474784     t=   200684.7
Qu      51215 E=     -394.7455214298 steps=  516 RMS= 0.89119E-03 Markov E=    -407.1474784     t=   200686.3
Qu      51216 E=     -407.0667743617 steps=  378 RMS= 0.95619E-03 Markov E=    -407.1474784     t=   200687.3
Qu      51217 E=     -384.8482763296 steps=  620 RMS= 0.99076E-03 Markov E=    -407.0667744     t=   200689.3
Qu      51218 E=     -403.7028789003 steps=  439 RMS= 0.84108E-03 Markov E=    -407.0667744     t=   200690.6
Qu      51219 E=     -397.2017668234 steps=  532 RMS= 0.99425E-03 Markov E=    -407.0667744     t=   200692.2
Qu      51220 E=     -388.9169820251 steps=  758 RMS= 0.94475E-03 Markov E=    -407.0667744     t=   200694.8
Qu      51221 E=     -407.2781629690 steps=  796 RMS= 0.97168E-03 Markov E=    -407.0667744     t=   200697.5
Qu      51222 E=     -386.9588806453 steps=  856 RMS= 0.77150E-03 Markov E=    -407.2781630     t=   200700.6
Qu      51223 E=     -403.7028725340 steps=  759 RMS= 0.85360E-03 Markov E=    -407.2781630     t=   200703.3
Qu      51224 E=     -394.7453801583 steps=  598 RMS= 0.94839E-03 Markov E=    -407.2781630     t=   200705.2
Qu      51225 E=     -397.0920183777 steps=  911 RMS= 0.69075E-03 Markov E=    -407.2781630     t=   200708.5
Qu      51226 E=     -403.8012683072 steps=  621 RMS= 0.83565E-03 Markov E=    -407.2781630     t=   200710.5
Qu      51227 E=     -387.0766812930 steps=  692 RMS= 0.79114E-03 Markov E=    -407.2781630     t=   200712.8
Qu      51228 E=     -383.2811572245 steps=  508 RMS= 0.97609E-03 Markov E=    -407.2781630     t=   200714.4
Qu      51229 E=     -398.3936369989 steps=  385 RMS= 0.94144E-03 Markov E=    -407.2781630     t=   200715.5
Qu      51230 E=     -384.7742006626 steps=  698 RMS= 0.77546E-03 Markov E=    -407.2781630     t=   200717.8
Qu      51231 E=     -389.5415673623 steps=  752 RMS= 0.99333E-03 Markov E=    -407.2781630     t=   200720.3
Qu      51232 E=     -403.1892950437 steps=  485 RMS= 0.94538E-03 Markov E=    -407.2781630     t=   200721.7
Qu      51233 E=     -407.0667854315 steps=  702 RMS= 0.87320E-03 Markov E=    -407.2781630     t=   200724.1
Qu      51234 E=     -385.6127219074 steps=  635 RMS= 0.90114E-03 Markov E=    -407.0667854     t=   200726.2
Qu      51235 E=     -399.8517123905 steps=  383 RMS= 0.88866E-03 Markov E=    -407.0667854     t=   200727.2
Qu      51236 E=     -400.6344951747 steps=  340 RMS= 0.92943E-03 Markov E=    -407.0667854     t=   200728.1
Qu      51237 E=     -403.7028851288 steps=  661 RMS= 0.86734E-03 Markov E=    -407.0667854     t=   200730.3
Qu      51238 E=     -395.7011828693 steps=  692 RMS= 0.97170E-03 Markov E=    -407.0667854     t=   200732.6
Qu      51239 E=     -403.7028424076 steps=  662 RMS= 0.93659E-03 Markov E=    -407.0667854     t=   200734.9
Qu      51240 E=     -383.3163387538 steps=  865 RMS= 0.78877E-03 Markov E=    -407.0667854     t=   200738.0
Qu      51241 E=     -394.2188306039 steps=  731 RMS= 0.70782E-03 Markov E=    -407.0667854     t=   200740.5
Qu      51242 E=     -389.6768497368 steps= 1087 RMS= 0.93340E-03 Markov E=    -407.0667854     t=   200744.5
Qu      51243 E=     -403.7174960153 steps=  688 RMS= 0.85639E-03 Markov E=    -407.0667854     t=   200746.8
Qu      51244 E=     -397.2015465798 steps=  456 RMS= 0.92321E-03 Markov E=    -407.0667854     t=   200748.2
Qu      51245 E=     -390.2116653648 steps=  727 RMS= 0.77220E-03 Markov E=    -407.0667854     t=   200750.6
Qu      51246 E=     -403.7028462357 steps=  449 RMS= 0.99583E-03 Markov E=    -407.0667854     t=   200752.0
Qu      51247 E=     -403.7464514126 steps=  928 RMS= 0.96155E-03 Markov E=    -407.0667854     t=   200755.4
Qu      51248 E=     -394.4878782574 steps= 1224 RMS= 0.92955E-03 Markov E=    -407.0667854     t=   200760.0
Qu      51249 E=     -396.7725576261 steps=  858 RMS= 0.67317E-03 Markov E=    -407.0667854     t=   200763.0
Qu      51250 E=     -403.7028849483 steps=  660 RMS= 0.97186E-03 Markov E=    -407.0667854     t=   200765.2
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      51251 E=     -394.4219663943 steps=  670 RMS= 0.97089E-03 Markov E=    -407.0667854     t=   200767.4
Qu      51252 E=     -396.6652241410 steps=  476 RMS= 0.89058E-03 Markov E=    -407.0667854     t=   200768.8
Qu      51253 E=     -405.4968519931 steps=  398 RMS= 0.99821E-03 Markov E=    -407.0667854     t=   200770.0
Qu      51254 E=     -390.3693131248 steps=  717 RMS= 0.88850E-03 Markov E=    -407.0667854     t=   200772.3
Qu      51255 E=     -394.3058637827 steps=  684 RMS= 0.67205E-03 Markov E=    -407.0667854     t=   200774.6
Qu      51256 E=     -398.9737837303 steps=  686 RMS= 0.91972E-03 Markov E=    -407.0667854     t=   200776.9
Qu      51257 E=     -394.3340383419 steps=  517 RMS= 0.95738E-03 Markov E=    -407.0667854     t=   200778.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51258  did not converge
Qu      51258 E=   557880.5105549553 steps= 6401 RMS= 0.12198E-01 Markov E=    -407.0667854     t=   200806.9
Qu      51259 E=     -407.0668117627 steps= 1158 RMS= 0.75337E-03 Markov E=    -407.0667854     t=   200811.1
Qu      51260 E=     -397.3227386539 steps=  501 RMS= 0.68593E-03 Markov E=    -407.0668118     t=   200812.6
Qu      51261 E=     -407.0668033334 steps=  624 RMS= 0.95627E-03 Markov E=    -407.0668118     t=   200814.7
Qu      51262 E=     -386.9467991045 steps=  739 RMS= 0.69921E-03 Markov E=    -407.0668033     t=   200817.2
Qu      51263 E=     -407.0667504450 steps=  727 RMS= 0.89515E-03 Markov E=    -407.0668033     t=   200819.7
Qu      51264 E=     -393.1003457029 steps=  840 RMS= 0.81326E-03 Markov E=    -407.0667504     t=   200822.7
Qu      51265 E=     -390.7704202224 steps=  681 RMS= 0.76425E-03 Markov E=    -407.0667504     t=   200824.9
Qu      51266 E=     -385.7038323171 steps=  557 RMS= 0.98165E-03 Markov E=    -407.0667504     t=   200826.6
Qu      51267 E=     -405.4968687562 steps=  476 RMS= 0.66252E-03 Markov E=    -407.0667504     t=   200828.0
Qu      51268 E=     -395.9084131270 steps=  445 RMS= 0.98311E-03 Markov E=    -405.4968688     t=   200829.3
Qu      51269 E=     -394.1003113289 steps=  477 RMS= 0.90571E-03 Markov E=    -405.4968688     t=   200830.7
Qu      51270 E=     -390.2614219048 steps= 1048 RMS= 0.75617E-03 Markov E=    -405.4968688     t=   200834.4
Qu      51271 E=     -387.3990575087 steps=  548 RMS= 0.99095E-03 Markov E=    -405.4968688     t=   200836.2
Qu      51272 E=     -405.5620627576 steps=  667 RMS= 0.92321E-03 Markov E=    -405.4968688     t=   200838.4
Qu      51273 E=   148466.7070317955 steps= 6481 RMS= 0.78419E-03 Markov E=    -405.5620628     t=   200866.0
Qu      51274 E=     -384.7503451996 steps=  527 RMS= 0.86035E-03 Markov E=    -405.5620628     t=   200867.6
Qu      51275 E=     -403.7028785538 steps=  470 RMS= 0.99196E-03 Markov E=    -405.5620628     t=   200869.0
Qu      51276 E=     -387.5847432363 steps=  732 RMS= 0.84170E-03 Markov E=    -405.5620628     t=   200871.5
Qu      51277 E=     -390.0625571857 steps=  612 RMS= 0.90975E-03 Markov E=    -405.5620628     t=   200873.5
Qu      51278 E=     -403.7028702103 steps=  494 RMS= 0.82346E-03 Markov E=    -405.5620628     t=   200875.0
Qu      51279 E=     -405.5019079217 steps=  393 RMS= 0.89545E-03 Markov E=    -405.5620628     t=   200876.1
Qu      51280 E=     -403.7028813647 steps=  616 RMS= 0.81268E-03 Markov E=    -405.5019079     t=   200878.1
Qu      51281 E=     -387.2168679883 steps=  836 RMS= 0.87441E-03 Markov E=    -405.5019079     t=   200881.0
Qu      51282 E=     -406.7523015073 steps=  393 RMS= 0.97759E-03 Markov E=    -405.5019079     t=   200882.0
Qu      51283 E=     2799.5475087750 steps=  921 RMS= 0.86972E-03 Markov E=    -406.7523015     t=   200885.3
Qu      51284 E=     -377.0098937692 steps=  839 RMS= 0.98930E-03 Markov E=    -406.7523015     t=   200888.3
Qu      51285 E=     -406.7522995157 steps=  368 RMS= 0.95440E-03 Markov E=    -406.7523015     t=   200889.2
Qu      51286 E=     -394.0504162985 steps=  839 RMS= 0.96702E-03 Markov E=    -406.7522995     t=   200892.1
Qu      51287 E=     -387.8554614537 steps=  819 RMS= 0.76195E-03 Markov E=    -406.7522995     t=   200895.0
Qu      51288 E=     -396.1389252509 steps=  379 RMS= 0.88374E-03 Markov E=    -406.7522995     t=   200896.0
WARNING - Quench   51289  did not converge
Qu      51289 E=  2878756.4397601460 steps=10000 RMS=  2.2352     Markov E=    -406.7522995     t=   200940.2
Qu      51290 E=     -406.7762981061 steps=  798 RMS= 0.87219E-03 Markov E=    -406.7522995     t=   200943.0
Qu      51291 E=     -403.8233666845 steps=  626 RMS= 0.96117E-03 Markov E=    -406.7762981     t=   200945.0
Qu      51292 E=     -407.3780469244 steps=  519 RMS= 0.99918E-03 Markov E=    -403.8233667     t=   200946.6
Qu      51293 E=     -405.9711337680 steps=  430 RMS= 0.72763E-03 Markov E=    -407.3780469     t=   200947.8
Qu      51294 E=     -395.1255611753 steps=  557 RMS= 0.91817E-03 Markov E=    -407.3780469     t=   200949.6
Qu      51295 E=     -396.1043243022 steps=  622 RMS= 0.61627E-03 Markov E=    -407.3780469     t=   200951.6
Qu      51296 E=     -385.2953752888 steps=  779 RMS= 0.86112E-03 Markov E=    -407.3780469     t=   200954.3
Qu      51297 E=     -383.3811376385 steps=  600 RMS= 0.79384E-03 Markov E=    -407.3780469     t=   200956.3
Qu      51298 E=     -407.3780486731 steps=  433 RMS= 0.75556E-03 Markov E=    -407.3780469     t=   200957.5
WARNING - Quench   51299  did not converge
Qu      51299 E=  2740815.0798294360 steps=10000 RMS=  4.4374     Markov E=    -407.3780487     t=   201002.0
Qu      51300 E=     -407.3780479964 steps=  524 RMS= 0.98551E-03 Markov E=    -407.3780487     t=   201003.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      51301 E=     -405.9711336716 steps=  400 RMS= 0.82857E-03 Markov E=    -407.3780480     t=   201004.8
Qu      51302 E=     -379.8793217571 steps=  549 RMS= 0.98498E-03 Markov E=    -407.3780480     t=   201006.4
Qu      51303 E=     -399.5969705446 steps=  436 RMS= 0.74282E-03 Markov E=    -407.3780480     t=   201007.6
Qu      51304 E=     -399.8187452633 steps=  713 RMS= 0.92887E-03 Markov E=    -407.3780480     t=   201010.0
Qu      51305 E=     -378.5403606411 steps=  442 RMS= 0.87155E-03 Markov E=    -407.3780480     t=   201011.2
Qu      51306 E=     -403.0306855097 steps=  512 RMS= 0.84660E-03 Markov E=    -407.3780480     t=   201012.8
Qu      51307 E=     -398.9640563450 steps=  405 RMS= 0.87361E-03 Markov E=    -407.3780480     t=   201013.9
Qu      51308 E=     -399.6035338148 steps=  520 RMS= 0.84860E-03 Markov E=    -407.3780480     t=   201015.5
Qu      51309 E=     -398.9737764276 steps=  691 RMS= 0.95703E-03 Markov E=    -407.3780480     t=   201017.8
Qu      51310 E=     -403.9620070655 steps= 1140 RMS= 0.58881E-03 Markov E=    -407.3780480     t=   201021.9
Qu      51311 E=     -394.1125130509 steps=  572 RMS= 0.66787E-03 Markov E=    -403.9620071     t=   201023.8
Qu      51312 E=     -392.2893772143 steps=  816 RMS= 0.92147E-03 Markov E=    -403.9620071     t=   201026.6
Qu      51313 E=     -398.9737921099 steps=  427 RMS= 0.88099E-03 Markov E=    -403.9620071     t=   201027.8
Qu      51314 E=     -399.5988190679 steps=  467 RMS= 0.77063E-03 Markov E=    -403.9620071     t=   201029.2
WARNING - Quench   51315  did not converge
Qu      51315 E=   557887.6861700342 steps=10000 RMS= 0.90019E-01 Markov E=    -403.9620071     t=   201073.6
Qu      51316 E=     -383.7595885185 steps=  899 RMS= 0.72186E-03 Markov E=    -403.9620071     t=   201076.8
Qu      51317 E=     -399.7504061461 steps=  799 RMS= 0.78300E-03 Markov E=    -403.9620071     t=   201079.5
Qu      51318 E=     -403.9619819947 steps=  537 RMS= 0.99753E-03 Markov E=    -403.9620071     t=   201081.2
Qu      51319 E=     -397.6001508923 steps=  455 RMS= 0.88465E-03 Markov E=    -403.9619820     t=   201082.5
Qu      51320 E=     -391.3518248863 steps=  781 RMS= 0.63345E-03 Markov E=    -403.9619820     t=   201085.2
Qu      51321 E=     -405.5019206510 steps=  443 RMS= 0.85592E-03 Markov E=    -403.9619820     t=   201086.5
Qu      51322 E=     -399.1596987071 steps=  551 RMS= 0.98776E-03 Markov E=    -405.5019207     t=   201088.2
Qu      51323 E=     -405.5018860347 steps=  366 RMS= 0.99774E-03 Markov E=    -405.5019207     t=   201089.2
Qu      51324 E=     -386.3549721141 steps=  840 RMS= 0.90317E-03 Markov E=    -405.5018860     t=   201092.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51325  did not converge
Qu      51325 E=   407366.2047030423 steps= 5926 RMS= 0.11350E-01 Markov E=    -405.5018860     t=   201118.5
Qu      51326 E=     -394.4983992556 steps=  453 RMS= 0.77886E-03 Markov E=    -405.5018860     t=   201119.8
WARNING - Quench   51327  did not converge
Qu      51327 E=   612785.7095545863 steps=10000 RMS= 0.27940     Markov E=    -405.5018860     t=   201164.9
Qu      51328 E=     -405.5019033233 steps=  282 RMS= 0.89510E-03 Markov E=    -405.5018860     t=   201165.5
Qu      51329 E=     -393.2871731842 steps=  668 RMS= 0.99885E-03 Markov E=    -405.5019033     t=   201167.8
Qu      51330 E=     -403.7065183328 steps=  847 RMS= 0.79923E-03 Markov E=    -405.5019033     t=   201170.8
Qu      51331 E=     -389.5801730955 steps=  679 RMS= 0.98328E-03 Markov E=    -405.5019033     t=   201173.1
Qu      51332 E=     -405.5019031154 steps=  403 RMS= 0.99986E-03 Markov E=    -405.5019033     t=   201174.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51333  did not converge
Qu      51333 E=   407361.0431045395 steps= 4370 RMS= 0.59546E-02 Markov E=    -405.5019031     t=   201193.7
Qu      51334 E=     -388.2842811919 steps=  693 RMS= 0.90046E-03 Markov E=    -405.5019031     t=   201196.0
Qu      51335 E=     -403.8012532708 steps=  514 RMS= 0.98892E-03 Markov E=    -405.5019031     t=   201197.5
Qu      51336 E=     -380.3027538567 steps=  814 RMS= 0.80563E-03 Markov E=    -405.5019031     t=   201200.4
Qu      51337 E=     -403.9619936864 steps=  510 RMS= 0.98214E-03 Markov E=    -405.5019031     t=   201202.0
Qu      51338 E=     -399.3689502253 steps=  578 RMS= 0.95354E-03 Markov E=    -403.9619937     t=   201203.8
Qu      51339 E=     -386.2082395141 steps=  790 RMS= 0.74810E-03 Markov E=    -403.9619937     t=   201206.4
Qu      51340 E=     -398.3792974337 steps=  766 RMS= 0.74807E-03 Markov E=    -403.9619937     t=   201209.1
Qu      51341 E=     -396.0662299365 steps=  805 RMS= 0.87851E-03 Markov E=    -403.9619937     t=   201211.9
Qu      51342 E=     -398.9721309498 steps=  707 RMS= 0.97915E-03 Markov E=    -403.9619937     t=   201214.2
Qu      51343 E=     -403.8890803457 steps=  727 RMS= 0.89998E-03 Markov E=    -403.9619937     t=   201216.7
WARNING - Quench   51344  did not converge
Qu      51344 E=  1163673.6801979490 steps=10000 RMS=  1.8619     Markov E=    -403.8890803     t=   201259.8
Qu      51345 E=     -389.8081183143 steps=  926 RMS= 0.58314E-03 Markov E=    -403.8890803     t=   201263.2
Qu      51346 E=     -399.5987854757 steps=  631 RMS= 0.74344E-03 Markov E=    -403.8890803     t=   201265.2
Qu      51347 E=     -383.7985062670 steps=  826 RMS= 0.89493E-03 Markov E=    -399.5987855     t=   201268.1
Qu      51348 E=     -387.5979038082 steps=  567 RMS= 0.85215E-03 Markov E=    -399.5987855     t=   201269.9
Qu      51349 E=     -399.5988271260 steps=  496 RMS= 0.96874E-03 Markov E=    -399.5987855     t=   201271.4
Qu      51350 E=     -379.9017598487 steps=  639 RMS= 0.99204E-03 Markov E=    -399.5988271     t=   201273.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      51351 E=   147670.3504493427 steps= 5027 RMS= 0.98721E-03 Markov E=    -399.5988271     t=   201295.4
Qu      51352 E=     -390.3508930763 steps=  584 RMS= 0.92059E-03 Markov E=    -399.5988271     t=   201297.2
Qu      51353 E=     -399.5988062683 steps=  575 RMS= 0.89740E-03 Markov E=    -399.5988271     t=   201299.1
Qu      51354 E=     -399.6005024785 steps=  620 RMS= 0.84026E-03 Markov E=    -399.5988063     t=   201301.1
Qu      51355 E=     -399.5988001198 steps=  527 RMS= 0.86914E-03 Markov E=    -399.6005025     t=   201302.7
Qu      51356 E=     -399.5988020402 steps=  463 RMS= 0.78071E-03 Markov E=    -399.5988001     t=   201304.1
Qu      51357 E=     -399.2515536633 steps=  504 RMS= 0.99198E-03 Markov E=    -399.5988020     t=   201305.6
Qu      51358 E=     -399.5987469566 steps=  427 RMS= 0.99487E-03 Markov E=    -399.2515537     t=   201306.8
Qu      51359 E=     -387.9545735773 steps=  636 RMS= 0.87194E-03 Markov E=    -399.5987470     t=   201308.9
Qu      51360 E=     -397.3640743999 steps=  685 RMS= 0.96151E-03 Markov E=    -399.5987470     t=   201311.1
Qu      51361 E=     -407.3780134814 steps=  395 RMS= 0.94856E-03 Markov E=    -399.5987470     t=   201312.2
Qu      51362 E=     -392.3293040898 steps=  429 RMS= 0.97706E-03 Markov E=    -407.3780135     t=   201313.4
Qu      51363 E=   159552.5797786544 steps= 4097 RMS= 0.68324E-03 Markov E=    -407.3780135     t=   201331.4
Qu      51364 E=     -403.9619873910 steps=  457 RMS= 0.96200E-03 Markov E=    -407.3780135     t=   201332.8
Qu      51365 E=     -390.7662896230 steps=  916 RMS= 0.69768E-03 Markov E=    -407.3780135     t=   201336.1
Qu      51366 E=     -399.5988197409 steps=  553 RMS= 0.74502E-03 Markov E=    -407.3780135     t=   201337.8
Qu      51367 E=     -403.9619926923 steps=  370 RMS= 0.72736E-03 Markov E=    -407.3780135     t=   201338.8
Qu      51368 E=     -403.9619863324 steps=  510 RMS= 0.84110E-03 Markov E=    -407.3780135     t=   201340.4
Qu      51369 E=     -407.3780605580 steps=  558 RMS= 0.92950E-03 Markov E=    -407.3780135     t=   201342.2
Qu      51370 E=     -400.7350515500 steps=  404 RMS= 0.71540E-03 Markov E=    -407.3780606     t=   201344.2
Qu      51371 E=     -399.5988034466 steps=  426 RMS= 0.92984E-03 Markov E=    -407.3780606     t=   201345.5
Qu      51372 E=     -399.5987947558 steps=  544 RMS= 0.94066E-03 Markov E=    -407.3780606     t=   201347.6
Qu      51373 E=     -400.8048287079 steps=  481 RMS= 0.98021E-03 Markov E=    -407.3780606     t=   201349.2
Qu      51374 E=     -403.9619760616 steps=  596 RMS= 0.99107E-03 Markov E=    -407.3780606     t=   201351.5
Qu      51375 E=     -381.1210639358 steps=  535 RMS= 0.87575E-03 Markov E=    -407.3780606     t=   201353.3
Qu      51376 E=     -399.6274217247 steps=  701 RMS= 0.99654E-03 Markov E=    -407.3780606     t=   201356.1
Qu      51377 E=     -392.3948792753 steps=  742 RMS= 0.96276E-03 Markov E=    -407.3780606     t=   201359.2
Qu      51378 E=     2098.5127176350 steps=  710 RMS= 0.73966E-03 Markov E=    -407.3780606     t=   201362.0
Qu      51379 E=     -407.1445589568 steps=  592 RMS= 0.99657E-03 Markov E=    -407.3780606     t=   201364.2
Qu      51380 E=     -403.8012601077 steps=  428 RMS= 0.82435E-03 Markov E=    -407.1445590     t=   201365.5
Qu      51381 E=     -403.7028653892 steps=  691 RMS= 0.89608E-03 Markov E=    -407.1445590     t=   201368.3
Qu      51382 E=     -407.1474817531 steps=  339 RMS= 0.77907E-03 Markov E=    -407.1445590     t=   201369.2
Qu      51383 E=     -391.1719338830 steps=  715 RMS= 0.95887E-03 Markov E=    -407.1474818     t=   201372.1
Qu      51384 E=     -407.1474790942 steps=  717 RMS= 0.81898E-03 Markov E=    -407.1474818     t=   201375.0
Qu      51385 E=     -391.7641339255 steps=  764 RMS= 0.91059E-03 Markov E=    -407.1474791     t=   201378.2
Qu      51386 E=     -407.1474799508 steps=  546 RMS= 0.96954E-03 Markov E=    -407.1474791     t=   201380.2
Qu      51387 E=     -403.8012161906 steps=  342 RMS= 0.91508E-03 Markov E=    -407.1474800     t=   201381.1
Qu      51388 E=     -407.1474195848 steps=  809 RMS= 0.98446E-03 Markov E=    -407.1474800     t=   201384.5
Qu      51389 E=     -387.2685598247 steps=  710 RMS= 0.72855E-03 Markov E=    -407.1474196     t=   201387.3
Qu      51390 E=     -403.7028714288 steps=  553 RMS= 0.95730E-03 Markov E=    -407.1474196     t=   201389.3
Qu      51391 E=     -403.8012694042 steps=  676 RMS= 0.90670E-03 Markov E=    -403.7028714     t=   201392.0
Qu      51392 E=     -403.8012457522 steps=  340 RMS= 0.95384E-03 Markov E=    -403.8012694     t=   201393.0
Qu      51393 E=     -383.6728530571 steps=  533 RMS= 0.89114E-03 Markov E=    -403.8012458     t=   201394.8
Qu      51394 E=     -403.7028864603 steps=  495 RMS= 0.79462E-03 Markov E=    -403.8012458     t=   201396.5
Qu      51395 E=     -384.0296668541 steps=  857 RMS= 0.57880E-03 Markov E=    -403.7028865     t=   201400.3
Qu      51396 E=     -403.7049820217 steps=  573 RMS= 0.75532E-03 Markov E=    -403.7028865     t=   201402.4
Qu      51397 E=     -404.6069486860 steps=  621 RMS= 0.66222E-03 Markov E=    -403.7049820     t=   201404.8
Qu      51398 E=     -404.5910758588 steps=  309 RMS= 0.91941E-03 Markov E=    -404.6069487     t=   201405.7
Qu      51399 E=     -387.9471394023 steps=  507 RMS= 0.81705E-03 Markov E=    -404.5910759     t=   201407.4
Qu      51400 E=     -404.5910552256 steps=  498 RMS= 0.94878E-03 Markov E=    -404.5910759     t=   201409.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      51401 E=     -390.3959488917 steps=  685 RMS= 0.89281E-03 Markov E=    -404.5910552     t=   201411.9
Qu      51402 E=     -382.8710772640 steps=  687 RMS= 0.99441E-03 Markov E=    -404.5910552     t=   201414.6
Qu      51403 E=     -379.7240898675 steps=  836 RMS= 0.61004E-03 Markov E=    -404.5910552     t=   201417.7
Qu      51404 E=     2986.2917993464 steps=  774 RMS= 0.88960E-03 Markov E=    -404.5910552     t=   201420.6
Qu      51405 E=     -401.0952134183 steps=  805 RMS= 0.86583E-03 Markov E=    -404.5910552     t=   201423.4
Qu      51406 E=     -387.9501650024 steps=  560 RMS= 0.86010E-03 Markov E=    -404.5910552     t=   201425.2
Qu      51407 E=     -384.5150844706 steps=  629 RMS= 0.94234E-03 Markov E=    -404.5910552     t=   201427.2
Qu      51408 E=     -404.5910866049 steps=  447 RMS= 0.86356E-03 Markov E=    -404.5910552     t=   201428.5
Qu      51409 E=     -402.9163504318 steps=  583 RMS= 0.91712E-03 Markov E=    -404.5910866     t=   201430.4
Qu      51410 E=     -404.5910563637 steps=  474 RMS= 0.93504E-03 Markov E=    -404.5910866     t=   201431.8
Qu      51411 E=     -403.4987318950 steps=  698 RMS= 0.75439E-03 Markov E=    -404.5910564     t=   201434.2
Qu      51412 E=     -404.5910990318 steps=  361 RMS= 0.91025E-03 Markov E=    -404.5910564     t=   201435.2
Qu      51413 E=     -404.5910975977 steps=  558 RMS= 0.88948E-03 Markov E=    -404.5910990     t=   201437.0
Qu      51414 E=     -395.5649372540 steps=  465 RMS= 0.96007E-03 Markov E=    -404.5910976     t=   201438.3
Qu      51415 E=     -404.5950825252 steps=  753 RMS= 0.89520E-03 Markov E=    -404.5910976     t=   201440.9
Qu      51416 E=     -404.5920389777 steps=  478 RMS= 0.99736E-03 Markov E=    -404.5950825     t=   201442.3
Qu      51417 E=     -408.3957585456 steps=  475 RMS= 0.93399E-03 Markov E=    -404.5920390     t=   201443.7
WARNING - Quench   51418  did not converge
Qu      51418 E=  1454350.1812730080 steps=10000 RMS=  4.8521     Markov E=    -408.3957585     t=   201488.3
Qu      51419 E=     -387.1506211624 steps=  951 RMS= 0.93565E-03 Markov E=    -408.3957585     t=   201491.8
Qu      51420 E=     -404.5910996562 steps=  507 RMS= 0.92021E-03 Markov E=    -408.3957585     t=   201493.3
WARNING - Quench   51421  did not converge
Qu      51421 E=   968127.9285118341 steps=10000 RMS=  5.2570     Markov E=    -408.3957585     t=   201537.8
Qu      51422 E=     -408.3957505414 steps=  749 RMS= 0.74783E-03 Markov E=    -408.3957585     t=   201540.4
Qu      51423 E=     -386.3601760289 steps=  831 RMS= 0.94798E-03 Markov E=    -408.3957505     t=   201543.3
WARNING - Quench   51424  did not converge
Qu      51424 E=   942167.0256506250 steps=10000 RMS= 0.12481     Markov E=    -408.3957505     t=   201588.2
Qu      51425 E=     -397.3969106116 steps=  455 RMS= 0.99784E-03 Markov E=    -408.3957505     t=   201589.5
Qu      51426 E=     -399.2985070823 steps=  389 RMS= 0.88811E-03 Markov E=    -408.3957505     t=   201590.6
Qu      51427 E=     -407.0309440385 steps=  643 RMS= 0.99170E-03 Markov E=    -408.3957505     t=   201592.7
Qu      51428 E=     -408.3957439744 steps=  366 RMS= 0.83188E-03 Markov E=    -408.3957505     t=   201593.7
Qu      51429 E=     -395.5346727190 steps=  620 RMS= 0.96578E-03 Markov E=    -408.3957440     t=   201595.7
Qu      51430 E=     -399.2985539264 steps=  590 RMS= 0.96714E-03 Markov E=    -408.3957440     t=   201597.6
Qu      51431 E=     -390.1747618882 steps=  929 RMS= 0.95193E-03 Markov E=    -408.3957440     t=   201600.8
Qu      51432 E=     -397.6359132342 steps=  881 RMS= 0.84906E-03 Markov E=    -408.3957440     t=   201603.9
Qu      51433 E=     -404.5910883600 steps=  450 RMS= 0.75910E-03 Markov E=    -408.3957440     t=   201605.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51434  did not converge
Qu      51434 E=  1488119.7120392460 steps= 7813 RMS= 0.23967E-01 Markov E=    -404.5910884     t=   201640.0
Qu      51435 E=     -408.3957523014 steps=  425 RMS= 0.93417E-03 Markov E=    -404.5910884     t=   201641.2
Qu      51436 E=     -404.5910202753 steps=  521 RMS= 0.66269E-03 Markov E=    -408.3957523     t=   201642.8
Qu      51437 E=     -408.3957539980 steps=  420 RMS= 0.83911E-03 Markov E=    -408.3957523     t=   201643.9
WARNING - Quench   51438  did not converge
Qu      51438 E=  2996399.3824233010 steps=10000 RMS=  12.826     Markov E=    -408.3957540     t=   201687.9
Qu      51439 E=     -400.7572776545 steps=  631 RMS= 0.94450E-03 Markov E=    -408.3957540     t=   201690.0
Qu      51440 E=     -387.7507255408 steps=  699 RMS= 0.94725E-03 Markov E=    -408.3957540     t=   201692.2
Qu      51441 E=     -408.3961414539 steps=  842 RMS= 0.88624E-03 Markov E=    -408.3957540     t=   201695.3
WARNING - Quench   51442  did not converge
Qu      51442 E=  1454346.9126860660 steps=10000 RMS=  1.7555     Markov E=    -408.3961415     t=   201740.0
Qu      51443 E=     -396.8885545669 steps=  601 RMS= 0.85434E-03 Markov E=    -408.3961415     t=   201741.9
Qu      51444 E=     -408.3957577236 steps=  812 RMS= 0.99783E-03 Markov E=    -408.3961415     t=   201744.8
Qu      51445 E=     -408.3957480546 steps=  696 RMS= 0.91042E-03 Markov E=    -408.3957577     t=   201747.2
Qu      51446 E=     -408.3957231582 steps=  352 RMS= 0.82503E-03 Markov E=    -408.3957481     t=   201748.2
Qu      51447 E=     -388.1101379205 steps=  660 RMS= 0.99292E-03 Markov E=    -408.3957232     t=   201750.4
Qu      51448 E=     -393.8689793664 steps= 1038 RMS= 0.92994E-03 Markov E=    -408.3957232     t=   201754.3
Qu      51449 E=     -404.5948211131 steps=  759 RMS= 0.98391E-03 Markov E=    -408.3957232     t=   201756.9
Qu      51450 E=     -404.5911032889 steps=  527 RMS= 0.92062E-03 Markov E=    -404.5948211     t=   201758.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      51451 E=     -395.6301091178 steps=  452 RMS= 0.92283E-03 Markov E=    -404.5911033     t=   201759.8
Qu      51452 E=     -397.3968935413 steps=  427 RMS= 0.95968E-03 Markov E=    -404.5911033     t=   201761.0
Qu      51453 E=     -408.3957242873 steps=  367 RMS= 0.97100E-03 Markov E=    -404.5911033     t=   201762.0
Qu      51454 E=     -395.5649146398 steps=  640 RMS= 0.79420E-03 Markov E=    -408.3957243     t=   201764.1
Qu      51455 E=     -404.5910922995 steps=  406 RMS= 0.65652E-03 Markov E=    -408.3957243     t=   201765.2
Qu      51456 E=     -403.4884515605 steps=  668 RMS= 0.78468E-03 Markov E=    -408.3957243     t=   201767.5
Qu      51457 E=     -391.2433275481 steps=  785 RMS= 0.81149E-03 Markov E=    -408.3957243     t=   201770.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51458  did not converge
Qu      51458 E=   407367.2313240035 steps= 6204 RMS= 0.71469E-02 Markov E=    -408.3957243     t=   201797.6
Qu      51459 E=     -392.9025369148 steps=  642 RMS= 0.85148E-03 Markov E=    -408.3957243     t=   201799.7
Qu      51460 E=     -408.3957533650 steps=  420 RMS= 0.96962E-03 Markov E=    -408.3957243     t=   201800.9
WARNING - Quench   51461  did not converge
Qu      51461 E=   940256.8740788690 steps=10000 RMS=  9.7084     Markov E=    -408.3957534     t=   201845.5
Qu      51462 E=     -404.5958923007 steps=  657 RMS= 0.70384E-03 Markov E=    -408.3957534     t=   201847.7
Qu      51463 E=     -404.5910714189 steps=  440 RMS= 0.87867E-03 Markov E=    -404.5958923     t=   201848.9
Qu      51464 E=     -404.5910861475 steps=  389 RMS= 0.91305E-03 Markov E=    -404.5910714     t=   201850.0
Qu      51465 E=     -408.3957609804 steps=  580 RMS= 0.79810E-03 Markov E=    -404.5910861     t=   201851.8
Qu      51466 E=     -404.5912158341 steps=  746 RMS= 0.99786E-03 Markov E=    -408.3957610     t=   201854.3
Qu      51467 E=     -392.3164617651 steps=  779 RMS= 0.83306E-03 Markov E=    -408.3957610     t=   201857.0
Qu      51468 E=     -403.4883393140 steps=  512 RMS= 0.98730E-03 Markov E=    -408.3957610     t=   201858.6
Qu      51469 E=     -403.4883112960 steps=  462 RMS= 0.78516E-03 Markov E=    -403.4883393     t=   201859.9
Qu      51470 E=     -399.7121030514 steps=  430 RMS= 0.98629E-03 Markov E=    -403.4883113     t=   201861.1
Qu      51471 E=     -397.6624065094 steps=  472 RMS= 0.94319E-03 Markov E=    -403.4883113     t=   201862.5
Qu      51472 E=     -386.3516145715 steps=  777 RMS= 0.94863E-03 Markov E=    -403.4883113     t=   201865.1
Qu      51473 E=     -403.4883097543 steps=  382 RMS= 0.93573E-03 Markov E=    -403.4883113     t=   201866.2
Qu      51474 E=     -408.1858984256 steps=  520 RMS= 0.93459E-03 Markov E=    -403.4883098     t=   201867.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51475  did not converge
Qu      51475 E=     -396.8860390798 steps=  995 RMS= 0.23507E-01 Markov E=    -408.1858984     t=   201871.5
Qu      51476 E=     -408.1858974031 steps=  478 RMS= 0.81627E-03 Markov E=    -408.1858984     t=   201873.0
Qu      51477 E=     -408.1859099580 steps=  483 RMS= 0.93397E-03 Markov E=    -408.1858974     t=   201874.4
Qu      51478 E=     -385.7362122194 steps=  831 RMS= 0.99488E-03 Markov E=    -408.1859100     t=   201877.4
Qu      51479 E=     -402.8250923418 steps=  409 RMS= 0.95366E-03 Markov E=    -408.1859100     t=   201878.5
Qu      51480 E=     -395.5206677884 steps=  569 RMS= 0.93044E-03 Markov E=    -408.1859100     t=   201880.3
Qu      51481 E=     -390.8374483500 steps=  799 RMS= 0.77428E-03 Markov E=    -408.1859100     t=   201883.1
Qu      51482 E=     -396.3789626470 steps=  467 RMS= 0.70170E-03 Markov E=    -408.1859100     t=   201884.5
Qu      51483 E=     -408.1859170066 steps=  455 RMS= 0.79860E-03 Markov E=    -408.1859100     t=   201885.8
Qu      51484 E=     -398.8005467849 steps=  483 RMS= 0.99975E-03 Markov E=    -408.1859170     t=   201887.2
Qu      51485 E=     -396.7310101164 steps=  582 RMS= 0.90462E-03 Markov E=    -408.1859170     t=   201889.1
Qu      51486 E=     -399.1477489425 steps=  694 RMS= 0.94360E-03 Markov E=    -408.1859170     t=   201891.4
Qu      51487 E=     -408.1859101045 steps=  442 RMS= 0.73163E-03 Markov E=    -408.1859170     t=   201892.6
Qu      51488 E=     -403.3593296387 steps=  981 RMS= 0.84247E-03 Markov E=    -408.1859101     t=   201896.3
Qu      51489 E=     -408.1858989985 steps=  438 RMS= 0.87118E-03 Markov E=    -408.1859101     t=   201897.5
Qu      51490 E=     -388.5117158447 steps=  638 RMS= 0.82354E-03 Markov E=    -408.1858990     t=   201899.5
Qu      51491 E=     -397.0416121511 steps=  458 RMS= 0.89252E-03 Markov E=    -408.1858990     t=   201900.8
Qu      51492 E=     -384.7738836469 steps= 1162 RMS= 0.77659E-03 Markov E=    -408.1858990     t=   201905.2
Qu      51493 E=     -408.1859073394 steps=  344 RMS= 0.85543E-03 Markov E=    -408.1858990     t=   201906.1
Qu      51494 E=     -389.2196229708 steps=  852 RMS= 0.98847E-03 Markov E=    -408.1859073     t=   201909.2
Qu      51495 E=     2974.5087155897 steps=  775 RMS= 0.94341E-03 Markov E=    -408.1859073     t=   201911.9
Qu      51496 E=     -403.6296998693 steps=  408 RMS= 0.97768E-03 Markov E=    -408.1859073     t=   201913.0
Qu      51497 E=     -394.2097823259 steps=  811 RMS= 0.97007E-03 Markov E=    -408.1859073     t=   201915.7
Qu      51498 E=     -403.3593392512 steps=  852 RMS= 0.94254E-03 Markov E=    -408.1859073     t=   201918.7
Qu      51499 E=     -397.3563840239 steps=  506 RMS= 0.96256E-03 Markov E=    -408.1859073     t=   201920.2
Qu      51500 E=     -389.1298200588 steps=  454 RMS= 0.88279E-03 Markov E=    -408.1859073     t=   201921.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      51501 E=     -403.6399358528 steps=  429 RMS= 0.86491E-03 Markov E=    -408.1859073     t=   201922.8
WARNING - Quench   51502  did not converge
Qu      51502 E=   971908.3717207282 steps=10000 RMS=  1.4980     Markov E=    -408.1859073     t=   201966.9
Qu      51503 E=     -402.6132583799 steps=  389 RMS= 0.86523E-03 Markov E=    -408.1859073     t=   201967.9
Qu      51504 E=     -397.7090261816 steps=  596 RMS= 0.92262E-03 Markov E=    -408.1859073     t=   201969.8
Qu      51505 E=     -408.1859089025 steps=  389 RMS= 0.82773E-03 Markov E=    -408.1859073     t=   201970.9
Qu      51506 E=     -403.6400050634 steps=  600 RMS= 0.75711E-03 Markov E=    -408.1859089     t=   201972.8
Qu      51507 E=     -408.1858837031 steps=  440 RMS= 0.98499E-03 Markov E=    -408.1859089     t=   201974.1
Qu      51508 E=     -392.6418607551 steps=  542 RMS= 0.99959E-03 Markov E=    -408.1858837     t=   201975.7
Qu      51509 E=     -399.2892848914 steps=  488 RMS= 0.90751E-03 Markov E=    -408.1858837     t=   201977.2
Qu      51510 E=     -399.2895272472 steps= 1079 RMS= 0.87022E-03 Markov E=    -408.1858837     t=   201981.1
Qu      51511 E=     -395.6470080783 steps=  476 RMS= 0.88833E-03 Markov E=    -408.1858837     t=   201982.5
Qu      51512 E=     -395.8612828441 steps=  467 RMS= 0.91805E-03 Markov E=    -408.1858837     t=   201983.8
Qu      51513 E=     -408.0707100187 steps=  460 RMS= 0.96326E-03 Markov E=    -408.1858837     t=   201985.1
Qu      51514 E=     -397.0708234793 steps=  573 RMS= 0.79496E-03 Markov E=    -408.1858837     t=   201987.0
Qu      51515 E=     -396.7310379521 steps=  772 RMS= 0.94040E-03 Markov E=    -408.1858837     t=   201989.6
Qu      51516 E=     -395.8612692798 steps=  485 RMS= 0.85433E-03 Markov E=    -408.1858837     t=   201991.1
Qu      51517 E=     -408.1859023145 steps=  500 RMS= 0.95961E-03 Markov E=    -408.1858837     t=   201992.6
Qu      51518 E=     -408.1858940293 steps=  414 RMS= 0.77464E-03 Markov E=    -408.1859023     t=   201993.7
Qu      51519 E=     -408.0707249429 steps=  482 RMS= 0.86731E-03 Markov E=    -408.1858940     t=   201995.2
Qu      51520 E=     -404.5421864982 steps=  468 RMS= 0.80755E-03 Markov E=    -408.0707249     t=   201996.5
Qu      51521 E=     -396.7719349132 steps=  457 RMS= 0.96364E-03 Markov E=    -408.0707249     t=   201997.9
Qu      51522 E=     -387.4540580754 steps=  612 RMS= 0.79348E-03 Markov E=    -408.0707249     t=   201999.9
Qu      51523 E=     -408.0707425331 steps=  396 RMS= 0.83170E-03 Markov E=    -408.0707249     t=   202000.9
Qu      51524 E=     -396.7310323938 steps=  649 RMS= 0.79849E-03 Markov E=    -408.0707425     t=   202003.1
Qu      51525 E=     -389.2530747477 steps=  608 RMS= 0.84895E-03 Markov E=    -408.0707425     t=   202005.0
Qu      51526 E=     -388.0595781163 steps=  611 RMS= 0.80046E-03 Markov E=    -408.0707425     t=   202007.0
Qu      51527 E=     -408.0707310833 steps=  363 RMS= 0.98883E-03 Markov E=    -408.0707425     t=   202007.9
Qu      51528 E=     -392.3817515696 steps=  457 RMS= 0.76988E-03 Markov E=    -408.0707311     t=   202009.2
Qu      51529 E=     -404.5421633415 steps=  662 RMS= 0.99657E-03 Markov E=    -408.0707311     t=   202011.5
Qu      51530 E=     -399.9527500118 steps=  694 RMS= 0.86564E-03 Markov E=    -408.0707311     t=   202013.8
Qu      51531 E=     -392.5210088144 steps=  494 RMS= 0.94971E-03 Markov E=    -408.0707311     t=   202015.3
Qu      51532 E=     -399.7159054658 steps=  492 RMS= 0.85886E-03 Markov E=    -408.0707311     t=   202016.7
Qu      51533 E=     -395.0996735483 steps=  851 RMS= 0.93844E-03 Markov E=    -408.0707311     t=   202019.8
Qu      51534 E=     -404.5421320232 steps=  365 RMS= 0.97533E-03 Markov E=    -408.0707311     t=   202020.7
Qu      51535 E=     -393.5707296941 steps=  414 RMS= 0.98623E-03 Markov E=    -408.0707311     t=   202021.9
Qu      51536 E=     2095.2592832861 steps=  566 RMS= 0.96306E-03 Markov E=    -408.0707311     t=   202023.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51537  did not converge
Qu      51537 E=   557875.6406145685 steps= 4613 RMS= 0.16408E-01 Markov E=    -408.0707311     t=   202044.3
Qu      51538 E=     -387.5633112322 steps=  602 RMS= 0.69487E-03 Markov E=    -408.0707311     t=   202046.2
Qu      51539 E=     2093.0184480696 steps=  736 RMS= 0.85793E-03 Markov E=    -408.0707311     t=   202048.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51540  did not converge
Qu      51540 E=     -401.9275738921 steps=  994 RMS= 0.34806E-02 Markov E=    -408.0707311     t=   202052.4
Qu      51541 E=     -393.4736988446 steps= 1044 RMS= 0.89358E-03 Markov E=    -408.0707311     t=   202056.2
Qu      51542 E=     -403.7041895133 steps= 1234 RMS= 0.95260E-03 Markov E=    -408.0707311     t=   202060.7
Qu      51543 E=     -399.2087340488 steps=  502 RMS= 0.96153E-03 Markov E=    -408.0707311     t=   202062.2
Qu      51544 E=     -388.7816576683 steps=  892 RMS= 0.94064E-03 Markov E=    -408.0707311     t=   202065.4
Qu      51545 E=     -396.7719472101 steps=  427 RMS= 0.89290E-03 Markov E=    -408.0707311     t=   202066.6
Qu      51546 E=     -391.3010567542 steps=  617 RMS= 0.94090E-03 Markov E=    -408.0707311     t=   202068.6
Qu      51547 E=     -380.5153506527 steps=  838 RMS= 0.78777E-03 Markov E=    -408.0707311     t=   202071.6
Qu      51548 E=     -399.7159146258 steps=  493 RMS= 0.96610E-03 Markov E=    -408.0707311     t=   202073.1
Qu      51549 E=     -393.5703289459 steps=  700 RMS= 0.96021E-03 Markov E=    -408.0707311     t=   202075.4
Qu      51550 E=     -393.6267104566 steps=  688 RMS= 0.92280E-03 Markov E=    -408.0707311     t=   202077.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      51551 E=     -395.7765723617 steps=  480 RMS= 0.74344E-03 Markov E=    -408.0707311     t=   202079.1
Qu      51552 E=     2106.4476785438 steps=  684 RMS= 0.96322E-03 Markov E=    -408.0707311     t=   202081.3
Qu      51553 E=     -392.9398707857 steps=  784 RMS= 0.98794E-03 Markov E=    -408.0707311     t=   202084.0
Qu      51554 E=     -395.5346686852 steps=  474 RMS= 0.96597E-03 Markov E=    -408.0707311     t=   202085.4
Qu      51555 E=     -394.8555391093 steps=  553 RMS= 0.83272E-03 Markov E=    -408.0707311     t=   202087.2
Qu      51556 E=     -403.7034736692 steps=  664 RMS= 0.95736E-03 Markov E=    -408.0707311     t=   202089.4
Qu      51557 E=     -397.7759419153 steps=  934 RMS= 0.98046E-03 Markov E=    -408.0707311     t=   202092.7
Qu      51558 E=     -401.4014387798 steps=  564 RMS= 0.88402E-03 Markov E=    -408.0707311     t=   202094.5
Qu      51559 E=     -399.9054034743 steps=  848 RMS= 0.95977E-03 Markov E=    -408.0707311     t=   202097.6
Qu      51560 E=     -403.3593524733 steps=  429 RMS= 0.95149E-03 Markov E=    -408.0707311     t=   202098.8
Qu      51561 E=     -393.8293221613 steps=  511 RMS= 0.84759E-03 Markov E=    -408.0707311     t=   202100.4
Qu      51562 E=     -391.4599977841 steps=  766 RMS= 0.70687E-03 Markov E=    -408.0707311     t=   202102.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51563  did not converge
Qu      51563 E=   919916.2850655229 steps= 6190 RMS= 0.20733E-01 Markov E=    -408.0707311     t=   202130.5
Qu      51564 E=     -383.4366240740 steps=  453 RMS= 0.79063E-03 Markov E=    -408.0707311     t=   202131.8
Qu      51565 E=     -388.8952096149 steps=  662 RMS= 0.93837E-03 Markov E=    -408.0707311     t=   202133.9
Qu      51566 E=     -404.5421871932 steps=  675 RMS= 0.82654E-03 Markov E=    -408.0707311     t=   202136.2
Qu      51567 E=     -403.7041662000 steps=  482 RMS= 0.72265E-03 Markov E=    -408.0707311     t=   202137.7
Qu      51568 E=     -395.0771989182 steps=  679 RMS= 0.95439E-03 Markov E=    -408.0707311     t=   202139.9
Qu      51569 E=     -406.9420418281 steps=  424 RMS= 0.90484E-03 Markov E=    -408.0707311     t=   202141.1
Qu      51570 E=     2110.6982534253 steps=  568 RMS= 0.98612E-03 Markov E=    -408.0707311     t=   202142.9
Qu      51571 E=     -401.4500857954 steps=  718 RMS= 0.86176E-03 Markov E=    -408.0707311     t=   202145.4
Qu      51572 E=     -391.0995199620 steps=  746 RMS= 0.59200E-03 Markov E=    -408.0707311     t=   202147.9
Qu      51573 E=     -395.2155795433 steps=  460 RMS= 0.95405E-03 Markov E=    -408.0707311     t=   202149.3
Qu      51574 E=     -401.9508250031 steps=  671 RMS= 0.96778E-03 Markov E=    -408.0707311     t=   202151.5
Qu      51575 E=     -396.8319651262 steps=  901 RMS= 0.82634E-03 Markov E=    -408.0707311     t=   202154.8
Qu      51576 E=     -399.9819391269 steps=  779 RMS= 0.95251E-03 Markov E=    -408.0707311     t=   202157.5
Qu      51577 E=     -394.9210584418 steps=  428 RMS= 0.88660E-03 Markov E=    -408.0707311     t=   202158.7
Qu      51578 E=     -390.0373449752 steps=  614 RMS= 0.95562E-03 Markov E=    -408.0707311     t=   202160.6
Qu      51579 E=     -395.2155960720 steps=  638 RMS= 0.97340E-03 Markov E=    -408.0707311     t=   202162.7
Qu      51580 E=     -408.0707449719 steps= 1208 RMS= 0.77392E-03 Markov E=    -408.0707311     t=   202167.1
Qu      51581 E=     -393.5346559005 steps=  444 RMS= 0.96643E-03 Markov E=    -408.0707450     t=   202168.4
Qu      51582 E=     -382.8267163518 steps=  915 RMS= 0.89954E-03 Markov E=    -408.0707450     t=   202171.7
Qu      51583 E=     -406.2774607081 steps=  583 RMS= 0.84993E-03 Markov E=    -408.0707450     t=   202173.6
Qu      51584 E=     -408.0707267600 steps=  494 RMS= 0.99370E-03 Markov E=    -408.0707450     t=   202175.0
Qu      51585 E=     -399.9527698367 steps=  504 RMS= 0.89662E-03 Markov E=    -408.0707268     t=   202176.6
Qu      51586 E=     -392.4793025875 steps= 1013 RMS= 0.96243E-03 Markov E=    -408.0707268     t=   202180.4
Qu      51587 E=     -408.0581859318 steps=  622 RMS= 0.99730E-03 Markov E=    -408.0707268     t=   202182.4
Qu      51588 E=     -404.5421841829 steps=  502 RMS= 0.95861E-03 Markov E=    -408.0581859     t=   202183.9
Qu      51589 E=     -404.5421991887 steps=  646 RMS= 0.43650E-03 Markov E=    -408.0581859     t=   202186.0
Qu      51590 E=     -380.8383610306 steps=  601 RMS= 0.93930E-03 Markov E=    -408.0581859     t=   202187.9
Qu      51591 E=     -385.2934353402 steps=  560 RMS= 0.92905E-03 Markov E=    -408.0581859     t=   202189.7
Qu      51592 E=     -403.8465697209 steps=  558 RMS= 0.96866E-03 Markov E=    -408.0581859     t=   202191.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51593  did not converge
Qu      51593 E=   407371.0298569252 steps= 7143 RMS= 0.51434E-02 Markov E=    -408.0581859     t=   202224.1
Qu      51594 E=     -402.6652139355 steps=  745 RMS= 0.85492E-03 Markov E=    -408.0581859     t=   202226.6
Qu      51595 E=     -400.1828598684 steps=  516 RMS= 0.75850E-03 Markov E=    -408.0581859     t=   202228.1
Qu      51596 E=     -406.0578770839 steps=  436 RMS= 0.82392E-03 Markov E=    -408.0581859     t=   202229.4
Qu      51597 E=     -407.4934545786 steps=  503 RMS= 0.91884E-03 Markov E=    -408.0581859     t=   202230.9
Qu      51598 E=     -391.8235966078 steps=  747 RMS= 0.74148E-03 Markov E=    -408.0581859     t=   202233.4
Qu      51599 E=     -408.0707049223 steps=  333 RMS= 0.89402E-03 Markov E=    -408.0581859     t=   202234.3
Qu      51600 E=     -408.0707271689 steps=  631 RMS= 0.87191E-03 Markov E=    -408.0707049     t=   202236.4
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      51601 E=     -404.5421258914 steps=  450 RMS= 0.98352E-03 Markov E=    -408.0707272     t=   202237.7
Qu      51602 E=     -393.4097060237 steps=  852 RMS= 0.79466E-03 Markov E=    -408.0707272     t=   202240.7
Qu      51603 E=     -387.2023854509 steps=  540 RMS= 0.89778E-03 Markov E=    -408.0707272     t=   202242.4
Qu      51604 E=     3287.7864759055 steps=  854 RMS= 0.73476E-03 Markov E=    -408.0707272     t=   202245.3
Qu      51605 E=     -408.0707288775 steps=  426 RMS= 0.85879E-03 Markov E=    -408.0707272     t=   202246.5
Qu      51606 E=     -397.6638954483 steps=  424 RMS= 0.95994E-03 Markov E=    -408.0707289     t=   202247.7
Qu      51607 E=     -387.1607801253 steps=  763 RMS= 0.91293E-03 Markov E=    -408.0707289     t=   202250.4
Qu      51608 E=     -395.8279250616 steps=  710 RMS= 0.78372E-03 Markov E=    -408.0707289     t=   202252.7
Qu      51609 E=     -387.4673939545 steps=  771 RMS= 0.82626E-03 Markov E=    -408.0707289     t=   202255.4
Qu      51610 E=     -393.4735181445 steps=  728 RMS= 0.73967E-03 Markov E=    -408.0707289     t=   202257.9
Qu      51611 E=     -408.0707100631 steps=  350 RMS= 0.80997E-03 Markov E=    -408.0707289     t=   202258.8
Qu      51612 E=     -385.4944369920 steps=  750 RMS= 0.82457E-03 Markov E=    -408.0707101     t=   202261.3
Qu      51613 E=     -399.7159170329 steps=  586 RMS= 0.74748E-03 Markov E=    -408.0707101     t=   202263.2
Qu      51614 E=     -408.0707405204 steps=  476 RMS= 0.79296E-03 Markov E=    -408.0707101     t=   202264.6
Qu      51615 E=     -408.0707199267 steps=  352 RMS= 0.84490E-03 Markov E=    -408.0707405     t=   202265.5
Qu      51616 E=     -391.6085712360 steps=  457 RMS= 0.99150E-03 Markov E=    -408.0707199     t=   202266.8
Qu      51617 E=   147671.3024863352 steps= 3177 RMS= 0.93701E-03 Markov E=    -408.0707199     t=   202280.4
Qu      51618 E=     -408.0707298981 steps=  526 RMS= 0.85425E-03 Markov E=    -408.0707199     t=   202282.0
Qu      51619 E=     -396.2305579783 steps=  535 RMS= 0.83077E-03 Markov E=    -408.0707299     t=   202283.6
Qu      51620 E=     -399.7159211439 steps=  593 RMS= 0.90511E-03 Markov E=    -408.0707299     t=   202285.6
Qu      51621 E=     -401.4014184740 steps=  524 RMS= 0.95205E-03 Markov E=    -408.0707299     t=   202287.2
Qu      51622 E=     -404.1693264431 steps=  397 RMS= 0.93317E-03 Markov E=    -408.0707299     t=   202288.3
Qu      51623 E=     -408.0707163750 steps=  327 RMS= 0.96472E-03 Markov E=    -408.0707299     t=   202289.1
Qu      51624 E=     -408.3957091044 steps=  396 RMS= 0.97665E-03 Markov E=    -408.0707164     t=   202290.2
Qu      51625 E=     -390.8187056731 steps=  587 RMS= 0.88620E-03 Markov E=    -408.3957091     t=   202292.0
Qu      51626 E=     -403.8297153470 steps=  407 RMS= 0.77809E-03 Markov E=    -408.3957091     t=   202293.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51627  did not converge
Qu      51627 E=  1734953.5258542850 steps= 9005 RMS= 0.33139E-01 Markov E=    -408.3957091     t=   202333.9
Qu      51628 E=     -395.5346828786 steps=  451 RMS= 0.95892E-03 Markov E=    -408.3957091     t=   202335.2
Qu      51629 E=     -408.3957119621 steps=  363 RMS= 0.88958E-03 Markov E=    -408.3957091     t=   202336.2
Qu      51630 E=     -395.6020871607 steps=  511 RMS= 0.94461E-03 Markov E=    -408.3957120     t=   202337.7
Qu      51631 E=     -404.5910790093 steps=  386 RMS= 0.98114E-03 Markov E=    -408.3957120     t=   202338.8
Qu      51632 E=     -404.5910844575 steps=  415 RMS= 0.85950E-03 Markov E=    -408.3957120     t=   202340.0
Qu      51633 E=     -400.6428686721 steps=  482 RMS= 0.95083E-03 Markov E=    -408.3957120     t=   202341.4
Qu      51634 E=     -393.6654022984 steps=  510 RMS= 0.93852E-03 Markov E=    -408.3957120     t=   202342.9
Qu      51635 E=     -403.5013170005 steps=  781 RMS= 0.96681E-03 Markov E=    -408.3957120     t=   202345.6
Qu      51636 E=     -408.3957568318 steps=  447 RMS= 0.66148E-03 Markov E=    -408.3957120     t=   202346.9
Qu      51637 E=     -404.5910538375 steps=  394 RMS= 0.89494E-03 Markov E=    -408.3957568     t=   202348.0
Qu      51638 E=     -408.3958734606 steps=  660 RMS= 0.86138E-03 Markov E=    -408.3957568     t=   202350.2
Qu      51639 E=     -375.6055621109 steps=  967 RMS= 0.99161E-03 Markov E=    -408.3958735     t=   202353.7
Qu      51640 E=     -378.4971904579 steps=  739 RMS= 0.95421E-03 Markov E=    -408.3958735     t=   202356.3
Qu      51641 E=     -404.3177709193 steps=  429 RMS= 0.84544E-03 Markov E=    -408.3958735     t=   202357.5
Qu      51642 E=     -392.6014026353 steps=  669 RMS= 0.98835E-03 Markov E=    -408.3958735     t=   202359.7
Qu      51643 E=     -408.3957461179 steps=  478 RMS= 0.79272E-03 Markov E=    -408.3958735     t=   202361.1
WARNING - Quench   51644  did not converge
Qu      51644 E=  2878746.2422943530 steps=10000 RMS=  1.0363     Markov E=    -408.3957461     t=   202406.8
Qu      51645 E=     -400.1515112391 steps=  414 RMS= 0.96125E-03 Markov E=    -408.3957461     t=   202408.0
Qu      51646 E=   418581.5423832229 steps= 6143 RMS= 0.91897E-03 Markov E=    -408.3957461     t=   202435.3
Qu      51647 E=     -392.6528591976 steps=  943 RMS= 0.76055E-03 Markov E=    -408.3957461     t=   202438.7
WARNING - Quench   51648  did not converge
Qu      51648 E=   968134.6831251418 steps=10000 RMS= 0.18329     Markov E=    -408.3957461     t=   202483.9
Qu      51649 E=     -399.8638058998 steps=  388 RMS= 0.81309E-03 Markov E=    -408.3957461     t=   202485.0
WARNING - Quench   51650  did not converge
Qu      51650 E=   968144.9470079327 steps=10000 RMS=  15.591     Markov E=    -408.3957461     t=   202529.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      51651 E=     -378.2925670106 steps=  855 RMS= 0.71606E-03 Markov E=    -408.3957461     t=   202532.4
Qu      51652 E=     -404.5937270112 steps=  506 RMS= 0.89163E-03 Markov E=    -408.3957461     t=   202533.9
Qu      51653 E=     -408.3957369847 steps=  407 RMS= 0.75911E-03 Markov E=    -408.3957461     t=   202535.0
Qu      51654 E=     -395.5346504753 steps=  455 RMS= 0.99145E-03 Markov E=    -408.3957370     t=   202536.3
Qu      51655 E=     -408.3957475191 steps=  518 RMS= 0.85159E-03 Markov E=    -408.3957370     t=   202538.0
Qu      51656 E=     -404.5910958749 steps=  591 RMS= 0.88049E-03 Markov E=    -408.3957475     t=   202539.9
Qu      51657 E=     -408.3957424762 steps=  514 RMS= 0.96186E-03 Markov E=    -408.3957475     t=   202541.5
Qu      51658 E=     -394.0524628370 steps=  668 RMS= 0.79260E-03 Markov E=    -408.3957425     t=   202543.7
Qu      51659 E=     -404.5910936746 steps=  475 RMS= 0.89673E-03 Markov E=    -408.3957425     t=   202545.1
Qu      51660 E=     -404.5911010457 steps=  461 RMS= 0.78658E-03 Markov E=    -408.3957425     t=   202546.5
Qu      51661 E=     -393.3062061223 steps=  840 RMS= 0.74816E-03 Markov E=    -408.3957425     t=   202549.5
Qu      51662 E=     -404.5911021543 steps=  587 RMS= 0.77924E-03 Markov E=    -408.3957425     t=   202551.4
Qu      51663 E=     -401.2131904908 steps=  333 RMS= 0.96786E-03 Markov E=    -404.5911022     t=   202552.3
Qu      51664 E=     -393.1173892723 steps=  771 RMS= 0.98809E-03 Markov E=    -404.5911022     t=   202554.9
Qu      51665 E=     -387.8930363069 steps=  794 RMS= 0.86477E-03 Markov E=    -404.5911022     t=   202557.7
Qu      51666 E=     -402.9344428562 steps=  722 RMS= 0.65053E-03 Markov E=    -404.5911022     t=   202560.2
Qu      51667 E=     -404.5910868154 steps=  519 RMS= 0.78103E-03 Markov E=    -404.5911022     t=   202561.8
Qu      51668 E=     -408.3957613011 steps=  510 RMS= 0.93715E-03 Markov E=    -404.5910868     t=   202563.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51669  did not converge
Qu      51669 E=     -381.8330278940 steps=  961 RMS= 0.55544E-01 Markov E=    -408.3957613     t=   202566.9
Qu      51670 E=     -408.3957453929 steps=  437 RMS= 0.93456E-03 Markov E=    -408.3957613     t=   202568.2
Qu      51671 E=     -408.3957317491 steps=  335 RMS= 0.99352E-03 Markov E=    -408.3957454     t=   202569.0
Qu      51672 E=     -397.3968916602 steps=  345 RMS= 0.98458E-03 Markov E=    -408.3957317     t=   202569.9
Qu      51673 E=     -406.0034748557 steps=  506 RMS= 0.81402E-03 Markov E=    -408.3957317     t=   202571.5
WARNING - Quench   51674  did not converge
Qu      51674 E=  1157769.6408022410 steps=10000 RMS= 0.42030     Markov E=    -408.3957317     t=   202615.6
Qu      51675 E=     -404.5911009115 steps=  446 RMS= 0.97652E-03 Markov E=    -408.3957317     t=   202616.9
Qu      51676 E=     -404.5949367027 steps=  704 RMS= 0.80966E-03 Markov E=    -408.3957317     t=   202619.2
Qu      51677 E=     -392.9185537343 steps=  507 RMS= 0.98955E-03 Markov E=    -404.5949367     t=   202620.7
Qu      51678 E=     -391.7070322613 steps=  606 RMS= 0.96456E-03 Markov E=    -404.5949367     t=   202622.7
Qu      51679 E=     -403.4883208704 steps=  602 RMS= 0.91448E-03 Markov E=    -404.5949367     t=   202624.6
Qu      51680 E=     -403.4883094306 steps=  584 RMS= 0.99592E-03 Markov E=    -404.5949367     t=   202626.5
Qu      51681 E=     -404.2548454116 steps=  630 RMS= 0.98021E-03 Markov E=    -404.5949367     t=   202628.6
Qu      51682 E=     -401.9508275092 steps=  501 RMS= 0.93520E-03 Markov E=    -404.2548454     t=   202630.1
Qu      51683 E=     -395.5049351662 steps=  527 RMS= 0.75572E-03 Markov E=    -401.9508275     t=   202631.8
Qu      51684 E=     -395.0590807075 steps=  799 RMS= 0.91358E-03 Markov E=    -401.9508275     t=   202634.5
Qu      51685 E=     -391.4190055442 steps=  727 RMS= 0.76874E-03 Markov E=    -401.9508275     t=   202637.0
Qu      51686 E=     -402.3228178071 steps=  351 RMS= 0.97665E-03 Markov E=    -401.9508275     t=   202637.9
Qu      51687 E=     -401.8261741827 steps=  381 RMS= 0.99856E-03 Markov E=    -402.3228178     t=   202639.0
Qu      51688 E=     -391.9093295225 steps=  524 RMS= 0.94405E-03 Markov E=    -401.8261742     t=   202640.6
Qu      51689 E=     -404.2202537970 steps=  721 RMS= 0.99258E-03 Markov E=    -401.8261742     t=   202643.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51690  did not converge
Qu      51690 E=   407361.4204341930 steps= 4515 RMS= 0.20272E-02 Markov E=    -404.2202538     t=   202663.5
Qu      51691 E=     -399.0391164305 steps=  632 RMS= 0.79829E-03 Markov E=    -404.2202538     t=   202665.6
Qu      51692 E=     -404.2203325506 steps=  610 RMS= 0.68521E-03 Markov E=    -404.2202538     t=   202667.5
Qu      51693 E=     -404.2269386112 steps=  538 RMS= 0.93517E-03 Markov E=    -404.2203326     t=   202669.2
Qu      51694 E=     -399.0391213345 steps=  510 RMS= 0.95767E-03 Markov E=    -404.2269386     t=   202670.8
Qu      51695 E=     -399.0391305380 steps=  518 RMS= 0.81736E-03 Markov E=    -404.2269386     t=   202672.4
Qu      51696 E=     -404.2202399735 steps=  374 RMS= 0.98583E-03 Markov E=    -404.2269386     t=   202673.4
Qu      51697 E=     -398.7862189674 steps=  436 RMS= 0.98790E-03 Markov E=    -404.2202400     t=   202674.7
Qu      51698 E=     -398.0124116223 steps=  507 RMS= 0.85345E-03 Markov E=    -404.2202400     t=   202676.2
Qu      51699 E=     -404.2203167695 steps=  423 RMS= 0.83715E-03 Markov E=    -404.2202400     t=   202677.4
Qu      51700 E=     -399.0391227027 steps=  508 RMS= 0.88272E-03 Markov E=    -404.2203168     t=   202678.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      51701 E=     -388.3843948125 steps=  745 RMS= 0.89230E-03 Markov E=    -404.2203168     t=   202681.6
Qu      51702 E=     -390.4710120782 steps=  828 RMS= 0.94502E-03 Markov E=    -404.2203168     t=   202684.4
Qu      51703 E=     -404.2202942338 steps=  581 RMS= 0.81707E-03 Markov E=    -404.2203168     t=   202686.3
Qu      51704 E=     -404.2203154456 steps=  407 RMS= 0.70913E-03 Markov E=    -404.2202942     t=   202687.5
Qu      51705 E=     -398.6323283014 steps=  855 RMS= 0.80628E-03 Markov E=    -404.2203154     t=   202690.5
Qu      51706 E=     -404.1887064118 steps=  630 RMS= 0.82932E-03 Markov E=    -404.2203154     t=   202692.6
Qu      51707 E=     -399.6384324509 steps=  593 RMS= 0.77666E-03 Markov E=    -404.1887064     t=   202694.5
Qu      51708 E=     -399.2052464658 steps=  619 RMS= 0.93413E-03 Markov E=    -404.1887064     t=   202696.5
Qu      51709 E=     -405.3655325713 steps=  683 RMS= 0.89738E-03 Markov E=    -404.1887064     t=   202698.9
Qu      51710 E=     -391.4317931272 steps=  526 RMS= 0.79916E-03 Markov E=    -405.3655326     t=   202700.4
Qu      51711 E=   147601.4931505931 steps= 3683 RMS= 0.81310E-03 Markov E=    -405.3655326     t=   202716.8
Qu      51712 E=     -401.8777018313 steps=  635 RMS= 0.97558E-03 Markov E=    -405.3655326     t=   202718.8
Qu      51713 E=     -401.8298582779 steps=  452 RMS= 0.87294E-03 Markov E=    -405.3655326     t=   202720.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51714  did not converge
Qu      51714 E=     -399.1922183296 steps=  993 RMS= 0.21370     Markov E=    -405.3655326     t=   202723.7
Qu      51715 E=     -405.3742477213 steps=  714 RMS= 0.75182E-03 Markov E=    -405.3655326     t=   202726.1
WARNING - Quench   51716  did not converge
Qu      51716 E=  1454353.4508112310 steps=10000 RMS= 0.93131E-01 Markov E=    -405.3742477     t=   202771.0
Qu      51717 E=     -393.1695328105 steps=  516 RMS= 0.88738E-03 Markov E=    -405.3742477     t=   202772.6
Qu      51718 E=     -402.7758019859 steps=  530 RMS= 0.96608E-03 Markov E=    -405.3742477     t=   202774.3
Qu      51719 E=     -405.0132070658 steps=  401 RMS= 0.64877E-03 Markov E=    -405.3742477     t=   202775.4
Qu      51720 E=     -401.8298717904 steps=  441 RMS= 0.91327E-03 Markov E=    -405.3742477     t=   202776.6
Qu      51721 E=     -392.7080720020 steps=  436 RMS= 0.99902E-03 Markov E=    -405.3742477     t=   202777.9
Qu      51722 E=     -400.1460420868 steps=  466 RMS= 0.92362E-03 Markov E=    -405.3742477     t=   202779.2
Qu      51723 E=     -405.0131861247 steps=  812 RMS= 0.97245E-03 Markov E=    -405.3742477     t=   202782.1
Qu      51724 E=     -405.0132099292 steps=  468 RMS= 0.90248E-03 Markov E=    -405.0131861     t=   202783.5
Qu      51725 E=     -390.4677043407 steps=  624 RMS= 0.93758E-03 Markov E=    -405.0132099     t=   202785.6
Qu      51726 E=     -403.1734212722 steps=  503 RMS= 0.57628E-03 Markov E=    -405.0132099     t=   202787.1
Qu      51727 E=     -388.3533130228 steps=  954 RMS= 0.81877E-03 Markov E=    -403.1734213     t=   202790.5
Qu      51728 E=     -398.9599996848 steps= 1104 RMS= 0.94209E-03 Markov E=    -403.1734213     t=   202794.5
Qu      51729 E=     -391.2839155084 steps=  872 RMS= 0.68816E-03 Markov E=    -403.1734213     t=   202797.6
Qu      51730 E=     -386.4525091449 steps= 1073 RMS= 0.96005E-03 Markov E=    -403.1734213     t=   202801.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51731  did not converge
Qu      51731 E=   557869.4079908999 steps= 6275 RMS= 0.41047E-02 Markov E=    -403.1734213     t=   202829.6
Qu      51732 E=     -405.3655321381 steps=  440 RMS= 0.96665E-03 Markov E=    -403.1734213     t=   202830.9
Qu      51733 E=     -405.0563677594 steps=  671 RMS= 0.95263E-03 Markov E=    -405.3655321     t=   202833.1
Qu      51734 E=     -405.3654832085 steps=  352 RMS= 0.84102E-03 Markov E=    -405.0563678     t=   202834.0
Qu      51735 E=     -405.4970537326 steps=  593 RMS= 0.76518E-03 Markov E=    -405.3654832     t=   202836.0
Qu      51736 E=     -388.1216946897 steps=  801 RMS= 0.98740E-03 Markov E=    -405.4970537     t=   202838.8
Qu      51737 E=     -403.1734135415 steps=  486 RMS= 0.97501E-03 Markov E=    -405.4970537     t=   202840.3
Qu      51738 E=     -405.0160363528 steps=  667 RMS= 0.81823E-03 Markov E=    -405.4970537     t=   202842.5
Qu      51739 E=     -405.0606846721 steps=  634 RMS= 0.90858E-03 Markov E=    -405.0160364     t=   202844.6
Qu      51740 E=     -405.0131442184 steps=  303 RMS= 0.94019E-03 Markov E=    -405.0606847     t=   202845.4
Qu      51741 E=     -393.8584102272 steps=  480 RMS= 0.80811E-03 Markov E=    -405.0131442     t=   202846.8
Qu      51742 E=     -393.1423104067 steps=  703 RMS= 0.82702E-03 Markov E=    -405.0131442     t=   202849.1
Qu      51743 E=     -405.0132393983 steps=  574 RMS= 0.97963E-03 Markov E=    -405.0131442     t=   202851.0
Qu      51744 E=     -405.0131851478 steps=  377 RMS= 0.94692E-03 Markov E=    -405.0132394     t=   202852.0
Qu      51745 E=     -408.8966437771 steps=  391 RMS= 0.96104E-03 Markov E=    -405.0131851     t=   202853.1
Qu      51746 E=     -396.8330815080 steps=  525 RMS= 0.94973E-03 Markov E=    -408.8966438     t=   202854.7
Qu      51747 E=     -389.5845171559 steps=  843 RMS= 0.82087E-03 Markov E=    -408.8966438     t=   202857.7
Qu      51748 E=     -405.0311606026 steps=  714 RMS= 0.98331E-03 Markov E=    -408.8966438     t=   202860.1
Qu      51749 E=     -405.0273941303 steps=  494 RMS= 0.94198E-03 Markov E=    -408.8966438     t=   202861.6
Qu      51750 E=     -403.6422434955 steps=  381 RMS= 0.92969E-03 Markov E=    -408.8966438     t=   202862.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      51751 E=     -404.1841891012 steps=  856 RMS= 0.88606E-03 Markov E=    -408.8966438     t=   202865.6
Qu      51752 E=     -408.8966456880 steps=  373 RMS= 0.98852E-03 Markov E=    -408.8966438     t=   202866.6
Qu      51753 E=     -405.3655329481 steps=  439 RMS= 0.97332E-03 Markov E=    -408.8966457     t=   202867.9
Qu      51754 E=     -392.4390208830 steps=  502 RMS= 0.85851E-03 Markov E=    -408.8966457     t=   202869.4
Qu      51755 E=     -403.2468237058 steps=  502 RMS= 0.95700E-03 Markov E=    -408.8966457     t=   202870.9
Qu      51756 E=     -408.8966040979 steps=  346 RMS= 0.96695E-03 Markov E=    -408.8966457     t=   202871.9
Qu      51757 E=     -404.8116142240 steps=  419 RMS= 0.87558E-03 Markov E=    -408.8966041     t=   202873.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51758  did not converge
Qu      51758 E=   414865.8264509772 steps= 6612 RMS= 0.19975E-02 Markov E=    -408.8966041     t=   202903.0
Qu      51759 E=     -400.3608353102 steps=  413 RMS= 0.76419E-03 Markov E=    -408.8966041     t=   202904.1
Qu      51760 E=     -398.7980349593 steps=  618 RMS= 0.94931E-03 Markov E=    -408.8966041     t=   202906.2
Qu      51761 E=     -408.8966227706 steps=  345 RMS= 0.82033E-03 Markov E=    -408.8966041     t=   202907.1
Qu      51762 E=     -397.2741413186 steps=  681 RMS= 0.94804E-03 Markov E=    -408.8966228     t=   202909.3
Qu      51763 E=     -405.0132000524 steps=  643 RMS= 0.93907E-03 Markov E=    -408.8966228     t=   202911.5
Qu      51764 E=     -392.3172399299 steps=  510 RMS= 0.88688E-03 Markov E=    -408.8966228     t=   202913.0
Qu      51765 E=     -405.0131864057 steps=  442 RMS= 0.99877E-03 Markov E=    -408.8966228     t=   202914.3
Qu      51766 E=     -404.3662627454 steps=  731 RMS= 0.74467E-03 Markov E=    -408.8966228     t=   202916.8
Qu      51767 E=     -408.8966420970 steps=  336 RMS= 0.85910E-03 Markov E=    -408.8966228     t=   202917.6
Qu      51768 E=     -395.0828512575 steps=  674 RMS= 0.99832E-03 Markov E=    -408.8966421     t=   202919.9
Qu      51769 E=     -395.3742055752 steps=  707 RMS= 0.97513E-03 Markov E=    -408.8966421     t=   202922.2
Qu      51770 E=     -405.0135225433 steps=  516 RMS= 0.76828E-03 Markov E=    -408.8966421     t=   202923.8
Qu      51771 E=     -408.8966422439 steps=  313 RMS= 0.77545E-03 Markov E=    -408.8966421     t=   202924.6
Qu      51772 E=     -405.6271903255 steps=  316 RMS= 0.86619E-03 Markov E=    -408.8966422     t=   202925.4
Qu      51773 E=     -401.4741389443 steps=  613 RMS= 0.89483E-03 Markov E=    -408.8966422     t=   202927.4
Qu      51774 E=     -405.0274812083 steps=  443 RMS= 0.92255E-03 Markov E=    -408.8966422     t=   202928.6
Qu      51775 E=     -408.8596791864 steps=  950 RMS= 0.90629E-03 Markov E=    -408.8966422     t=   202932.0
Qu      51776 E=     -397.2515557936 steps=  758 RMS= 0.71895E-03 Markov E=    -408.8596792     t=   202934.6
Qu      51777 E=     -408.8966387130 steps=  321 RMS= 0.86627E-03 Markov E=    -408.8596792     t=   202935.4
Qu      51778 E=     -385.4893238215 steps=  529 RMS= 0.79969E-03 Markov E=    -408.8966387     t=   202937.0
Qu      51779 E=     -385.7817225648 steps=  845 RMS= 0.87968E-03 Markov E=    -408.8966387     t=   202939.9
Qu      51780 E=     -405.0131980059 steps=  446 RMS= 0.97348E-03 Markov E=    -408.8966387     t=   202941.2
Qu      51781 E=     -405.0132044456 steps=  505 RMS= 0.85991E-03 Markov E=    -408.8966387     t=   202942.7
Qu      51782 E=     -408.8966296355 steps=  299 RMS= 0.85867E-03 Markov E=    -408.8966387     t=   202943.5
Qu      51783 E=     -408.8966270454 steps=  329 RMS= 0.86690E-03 Markov E=    -408.8966296     t=   202944.3
Qu      51784 E=     -373.1735669263 steps=  990 RMS= 0.92810E-03 Markov E=    -408.8966270     t=   202947.9
Qu      51785 E=     -405.0132155175 steps=  494 RMS= 0.84463E-03 Markov E=    -408.8966270     t=   202949.3
Qu      51786 E=     -405.0131928620 steps=  357 RMS= 0.87218E-03 Markov E=    -405.0132155     t=   202950.3
Qu      51787 E=     -397.1812980182 steps=  378 RMS= 0.82295E-03 Markov E=    -405.0131929     t=   202951.3
Qu      51788 E=     -405.0132005371 steps=  762 RMS= 0.93115E-03 Markov E=    -405.0131929     t=   202954.0
Qu      51789 E=     -393.8790999201 steps=  489 RMS= 0.99764E-03 Markov E=    -405.0132005     t=   202955.5
Qu      51790 E=     -405.0092445470 steps=  715 RMS= 0.66874E-03 Markov E=    -405.0132005     t=   202957.9
Qu      51791 E=     -405.0132009842 steps=  436 RMS= 0.80393E-03 Markov E=    -405.0092445     t=   202959.1
Qu      51792 E=     -393.8174668937 steps=  521 RMS= 0.98165E-03 Markov E=    -405.0132010     t=   202960.7
Qu      51793 E=     -399.7866038876 steps=  436 RMS= 0.96197E-03 Markov E=    -405.0132010     t=   202962.0
Qu      51794 E=     -405.4401768666 steps=  896 RMS= 0.84047E-03 Markov E=    -405.0132010     t=   202965.1
Qu      51795 E=     3286.5204132355 steps=  709 RMS= 0.95776E-03 Markov E=    -405.4401769     t=   202967.5
Qu      51796 E=     -405.0131880992 steps=  395 RMS= 0.94001E-03 Markov E=    -405.4401769     t=   202968.6
Qu      51797 E=     -405.0131728981 steps=  427 RMS= 0.97877E-03 Markov E=    -405.0131881     t=   202969.8
Qu      51798 E=     -405.0132199872 steps=  657 RMS= 0.60562E-03 Markov E=    -405.0131729     t=   202972.0
Qu      51799 E=     1190.5417393463 steps=  742 RMS= 0.88312E-03 Markov E=    -405.0132200     t=   202974.5
Qu      51800 E=     -396.7503132157 steps=  667 RMS= 0.90900E-03 Markov E=    -405.0132200     t=   202976.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      51801 E=     -392.5676966099 steps=  634 RMS= 0.91465E-03 Markov E=    -405.0132200     t=   202978.9
Qu      51802 E=     -405.0130731212 steps=  275 RMS= 0.91252E-03 Markov E=    -405.0132200     t=   202979.5
Qu      51803 E=     -400.3062970655 steps=  942 RMS= 0.98846E-03 Markov E=    -405.0130731     t=   202982.7
Qu      51804 E=     -408.8966266415 steps=  411 RMS= 0.84129E-03 Markov E=    -405.0130731     t=   202983.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51805  did not converge
Qu      51805 E=   557865.3291293184 steps= 9241 RMS= 0.10282E-01 Markov E=    -408.8966266     t=   203025.9
Qu      51806 E=     -408.8966312091 steps=  339 RMS= 0.82583E-03 Markov E=    -408.8966266     t=   203026.8
Qu      51807 E=     -396.3509684479 steps=  441 RMS= 0.99593E-03 Markov E=    -408.8966312     t=   203028.1
Qu      51808 E=     -391.7457483346 steps=  390 RMS= 0.90835E-03 Markov E=    -408.8966312     t=   203029.1
Qu      51809 E=     -393.9340452993 steps=  833 RMS= 0.88542E-03 Markov E=    -408.8966312     t=   203032.0
Qu      51810 E=     -399.5834935396 steps=  467 RMS= 0.97419E-03 Markov E=    -408.8966312     t=   203033.4
Qu      51811 E=     -369.6568896803 steps= 1120 RMS= 0.59897E-03 Markov E=    -408.8966312     t=   203037.4
Qu      51812 E=     -394.7780984546 steps=  749 RMS= 0.97544E-03 Markov E=    -408.8966312     t=   203039.8
Qu      51813 E=     -405.0147458502 steps=  675 RMS= 0.80705E-03 Markov E=    -408.8966312     t=   203042.1
Qu      51814 E=     -393.8585618668 steps=  684 RMS= 0.73469E-03 Markov E=    -408.8966312     t=   203044.4
Qu      51815 E=     -399.9380746272 steps=  525 RMS= 0.82038E-03 Markov E=    -408.8966312     t=   203046.0
Qu      51816 E=     -408.8966335306 steps=  379 RMS= 0.99834E-03 Markov E=    -408.8966312     t=   203047.0
Qu      51817 E=     -398.3055575187 steps=  436 RMS= 0.97679E-03 Markov E=    -408.8966335     t=   203048.2
Qu      51818 E=     -404.0291535157 steps=  723 RMS= 0.83874E-03 Markov E=    -408.8966335     t=   203050.6
Qu      51819 E=     -405.6271698519 steps=  391 RMS= 0.86028E-03 Markov E=    -408.8966335     t=   203051.7
Qu      51820 E=     -396.4389252815 steps=  703 RMS= 0.77309E-03 Markov E=    -408.8966335     t=   203054.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51821  did not converge
Qu      51821 E=  1454349.0406193820 steps= 9230 RMS= 0.12451E-01 Markov E=    -408.8966335     t=   203095.5
Qu      51822 E=     -408.8966472514 steps=  423 RMS= 0.91564E-03 Markov E=    -408.8966335     t=   203096.6
Qu      51823 E=     -393.0922760450 steps=  462 RMS= 0.80252E-03 Markov E=    -408.8966473     t=   203098.0
Qu      51824 E=     -398.6874685204 steps=  716 RMS= 0.94519E-03 Markov E=    -408.8966473     t=   203100.4
Qu      51825 E=     -408.8966319320 steps=  292 RMS= 0.83550E-03 Markov E=    -408.8966473     t=   203101.1
Qu      51826 E=     -385.7291986725 steps=  818 RMS= 0.97905E-03 Markov E=    -408.8966319     t=   203104.0
Qu      51827 E=     -388.4422365839 steps=  711 RMS= 0.92861E-03 Markov E=    -408.8966319     t=   203106.4
Qu      51828 E=     -386.3075574350 steps=  841 RMS= 0.77901E-03 Markov E=    -408.8966319     t=   203109.2
Qu      51829 E=     -383.4372654367 steps=  663 RMS= 0.92115E-03 Markov E=    -408.8966319     t=   203111.4
Qu      51830 E=     -399.4642743950 steps=  505 RMS= 0.85896E-03 Markov E=    -408.8966319     t=   203112.9
Qu      51831 E=     -409.4956476925 steps=  760 RMS= 0.96295E-03 Markov E=    -408.8966319     t=   203115.6
Qu      51832 E=     -398.4988994507 steps=  753 RMS= 0.83516E-03 Markov E=    -409.4956477     t=   203118.2
Qu      51833 E=     -382.7189931030 steps=  834 RMS= 0.79103E-03 Markov E=    -409.4956477     t=   203121.0
Qu      51834 E=     -391.6894359491 steps=  844 RMS= 0.84944E-03 Markov E=    -409.4956477     t=   203123.9
Qu      51835 E=     -392.7638462857 steps=  468 RMS= 0.98557E-03 Markov E=    -409.4956477     t=   203125.3
Qu      51836 E=     -409.4956407586 steps=  406 RMS= 0.87898E-03 Markov E=    -409.4956477     t=   203126.4
Qu      51837 E=     -404.8118513637 steps=  404 RMS= 0.98862E-03 Markov E=    -409.4956408     t=   203127.6
Qu      51838 E=     -408.8966447975 steps=  426 RMS= 0.98747E-03 Markov E=    -409.4956408     t=   203128.8
Qu      51839 E=     -405.0131683420 steps=  389 RMS= 0.95788E-03 Markov E=    -408.8966448     t=   203129.8
Qu      51840 E=     -369.9004048355 steps=  611 RMS= 0.97516E-03 Markov E=    -408.8966448     t=   203131.8
Qu      51841 E=     -408.8966545311 steps=  504 RMS= 0.84438E-03 Markov E=    -408.8966448     t=   203133.3
Qu      51842 E=     -384.9135212676 steps=  719 RMS= 0.94000E-03 Markov E=    -408.8966545     t=   203135.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51843  did not converge
Qu      51843 E=     -392.7745293166 steps=  982 RMS= 0.52832E-01 Markov E=    -408.8966545     t=   203139.4
Qu      51844 E=     -405.0130350449 steps=  496 RMS= 0.98734E-03 Markov E=    -408.8966545     t=   203140.9
Qu      51845 E=     -393.8584999390 steps=  483 RMS= 0.65109E-03 Markov E=    -408.8966545     t=   203142.3
Qu      51846 E=     -396.4871023745 steps=  877 RMS= 0.91264E-03 Markov E=    -408.8966545     t=   203145.4
Qu      51847 E=     -405.0132168421 steps=  493 RMS= 0.82176E-03 Markov E=    -408.8966545     t=   203146.9
Qu      51848 E=     -392.6494276568 steps=  724 RMS= 0.89310E-03 Markov E=    -408.8966545     t=   203149.4
Qu      51849 E=     -394.7714022364 steps=  738 RMS= 0.98943E-03 Markov E=    -408.8966545     t=   203151.9
Qu      51850 E=     -389.8715623106 steps=  494 RMS= 0.96097E-03 Markov E=    -408.8966545     t=   203153.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      51851 E=     -400.2924189917 steps=  479 RMS= 0.99274E-03 Markov E=    -408.8966545     t=   203154.8
Qu      51852 E=     -394.7523988142 steps=  580 RMS= 0.80277E-03 Markov E=    -408.8966545     t=   203156.7
Qu      51853 E=     -383.3501519743 steps=  627 RMS= 0.92259E-03 Markov E=    -408.8966545     t=   203158.7
Qu      51854 E=     -405.0132066940 steps=  456 RMS= 0.95110E-03 Markov E=    -408.8966545     t=   203160.0
Qu      51855 E=     -391.7078826512 steps=  606 RMS= 0.68511E-03 Markov E=    -408.8966545     t=   203162.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51856  did not converge
Qu      51856 E=     5857.4508208243 steps=  991 RMS= 0.25681E-01 Markov E=    -408.8966545     t=   203165.6
Qu      51857 E=     -396.6049386766 steps=  755 RMS= 0.68562E-03 Markov E=    -408.8966545     t=   203168.2
Qu      51858 E=     -389.3105410730 steps=  545 RMS= 0.81443E-03 Markov E=    -408.8966545     t=   203169.8
Qu      51859 E=     -405.0159366523 steps=  612 RMS= 0.78847E-03 Markov E=    -408.8966545     t=   203171.7
Qu      51860 E=     -393.8430965634 steps=  496 RMS= 0.92690E-03 Markov E=    -408.8966545     t=   203173.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51861  did not converge
Qu      51861 E=   557873.0035811283 steps= 6033 RMS= 0.89196E-02 Markov E=    -408.8966545     t=   203200.4
Qu      51862 E=     -393.5832587954 steps=  754 RMS= 0.89361E-03 Markov E=    -408.8966545     t=   203203.0
Qu      51863 E=     -393.2942324491 steps= 1178 RMS= 0.96482E-03 Markov E=    -408.8966545     t=   203207.3
Qu      51864 E=     -405.0132126939 steps=  506 RMS= 0.96339E-03 Markov E=    -408.8966545     t=   203208.8
Qu      51865 E=     -398.1506421523 steps=  686 RMS= 0.89466E-03 Markov E=    -408.8966545     t=   203211.1
Qu      51866 E=     -399.2709045320 steps=  484 RMS= 0.90925E-03 Markov E=    -408.8966545     t=   203212.6
Qu      51867 E=     -393.8457041302 steps=  671 RMS= 0.94878E-03 Markov E=    -408.8966545     t=   203214.8
Qu      51868 E=     -408.8966243033 steps=  387 RMS= 0.98539E-03 Markov E=    -408.8966545     t=   203215.8
Qu      51869 E=     -388.8261660871 steps=  719 RMS= 0.99411E-03 Markov E=    -408.8966243     t=   203218.2
Qu      51870 E=     -405.0132113942 steps=  457 RMS= 0.82534E-03 Markov E=    -408.8966243     t=   203219.6
Qu      51871 E=     -405.0132075943 steps=  421 RMS= 0.93315E-03 Markov E=    -408.8966243     t=   203220.8
Qu      51872 E=   147684.2061639077 steps= 4451 RMS= 0.99909E-03 Markov E=    -408.8966243     t=   203239.7
Qu      51873 E=     -394.5574461127 steps=  652 RMS= 0.99424E-03 Markov E=    -408.8966243     t=   203241.9
Qu      51874 E=     -384.6475012769 steps=  637 RMS= 0.64396E-03 Markov E=    -408.8966243     t=   203243.9
Qu      51875 E=     -408.5790934140 steps=  654 RMS= 0.82705E-03 Markov E=    -408.8966243     t=   203246.1
Qu      51876 E=     -407.3188450169 steps=  384 RMS= 0.95498E-03 Markov E=    -408.8966243     t=   203247.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51877  did not converge
Qu      51877 E=     -399.4732441762 steps=  997 RMS= 0.10081E-01 Markov E=    -407.3188450     t=   203250.8
Qu      51878 E=     -396.3540334780 steps=  732 RMS= 0.86498E-03 Markov E=    -407.3188450     t=   203253.3
Qu      51879 E=     -399.2433690186 steps=  968 RMS= 0.83439E-03 Markov E=    -407.3188450     t=   203256.7
Qu      51880 E=     -407.3188212467 steps=  443 RMS= 0.95170E-03 Markov E=    -407.3188450     t=   203258.0
Qu      51881 E=     -398.8515981739 steps=  682 RMS= 0.96219E-03 Markov E=    -407.3188212     t=   203260.3
Qu      51882 E=     -407.3188447420 steps=  336 RMS= 0.73099E-03 Markov E=    -407.3188212     t=   203261.2
Qu      51883 E=     -395.7791340245 steps=  433 RMS= 0.97121E-03 Markov E=    -407.3188447     t=   203262.4
Qu      51884 E=     -388.0474585135 steps=  487 RMS= 0.93071E-03 Markov E=    -407.3188447     t=   203263.9
Qu      51885 E=     -403.2267488102 steps=  487 RMS= 0.98193E-03 Markov E=    -407.3188447     t=   203265.3
Qu      51886 E=     -407.3188530674 steps=  372 RMS= 0.78165E-03 Markov E=    -407.3188447     t=   203266.3
Qu      51887 E=     -399.0245353003 steps=  722 RMS= 0.97335E-03 Markov E=    -407.3188531     t=   203268.7
Qu      51888 E=     -402.8151470676 steps=  474 RMS= 0.97937E-03 Markov E=    -407.3188531     t=   203270.1
Qu      51889 E=     -403.2267560688 steps=  432 RMS= 0.74287E-03 Markov E=    -407.3188531     t=   203271.4
Qu      51890 E=     -399.4377529385 steps=  431 RMS= 0.98222E-03 Markov E=    -403.2267561     t=   203272.6
Qu      51891 E=     -402.8151774927 steps=  443 RMS= 0.88500E-03 Markov E=    -403.2267561     t=   203273.9
Qu      51892 E=     -401.2147522418 steps=  416 RMS= 0.99622E-03 Markov E=    -402.8151775     t=   203275.1
Qu      51893 E=     -403.2267413598 steps=  384 RMS= 0.86418E-03 Markov E=    -402.8151775     t=   203276.1
Qu      51894 E=     -395.5055566752 steps=  444 RMS= 0.96146E-03 Markov E=    -403.2267414     t=   203277.4
Qu      51895 E=     -383.6320511441 steps=  951 RMS= 0.92926E-03 Markov E=    -403.2267414     t=   203280.8
Qu      51896 E=     -399.4377848029 steps=  507 RMS= 0.87480E-03 Markov E=    -403.2267414     t=   203282.4
Qu      51897 E=     -399.4377515712 steps=  818 RMS= 0.93761E-03 Markov E=    -403.2267414     t=   203285.3
Qu      51898 E=     -386.2390281369 steps=  686 RMS= 0.87735E-03 Markov E=    -403.2267414     t=   203287.6
Qu      51899 E=     -399.4377458511 steps=  401 RMS= 0.89141E-03 Markov E=    -403.2267414     t=   203288.7
Qu      51900 E=     -382.3410346994 steps=  800 RMS= 0.97721E-03 Markov E=    -403.2267414     t=   203291.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      51901 E=     2969.5739095595 steps=  788 RMS= 0.74861E-03 Markov E=    -403.2267414     t=   203294.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      51902 E=     -403.2267113601 steps= 1261 RMS= 0.96954E-03 Markov E=    -403.2267414     t=   203298.3
Qu      51903 E=     -403.2267333139 steps=  362 RMS= 0.93438E-03 Markov E=    -403.2267114     t=   203299.2
Qu      51904 E=     -391.5733786798 steps=  519 RMS= 0.97831E-03 Markov E=    -403.2267333     t=   203300.8
Qu      51905 E=     -399.4377593747 steps=  422 RMS= 0.95328E-03 Markov E=    -403.2267333     t=   203302.0
Qu      51906 E=     -399.1628864104 steps=  724 RMS= 0.98601E-03 Markov E=    -403.2267333     t=   203304.4
Qu      51907 E=     -399.4377803213 steps=  496 RMS= 0.90311E-03 Markov E=    -403.2267333     t=   203305.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51908  did not converge
Qu      51908 E=   609779.9908362273 steps= 9944 RMS= 0.44389E-02 Markov E=    -403.2267333     t=   203351.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51909  did not converge
Qu      51909 E=   418582.8375893455 steps= 5106 RMS= 0.18999E-02 Markov E=    -403.2267333     t=   203374.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51910  did not converge
Qu      51910 E=     -391.2685181662 steps=  993 RMS= 0.11499E-01 Markov E=    -403.2267333     t=   203377.8
Qu      51911 E=     -399.4377482217 steps=  367 RMS= 0.91818E-03 Markov E=    -403.2267333     t=   203378.8
Qu      51912 E=     -393.1226135453 steps=  488 RMS= 0.82678E-03 Markov E=    -403.2267333     t=   203380.3
Qu      51913 E=     -396.3194904269 steps=  495 RMS= 0.81679E-03 Markov E=    -403.2267333     t=   203381.7
Qu      51914 E=     -399.4377529900 steps=  420 RMS= 0.90727E-03 Markov E=    -403.2267333     t=   203382.9
Qu      51915 E=     -391.1498010216 steps=  910 RMS= 0.88440E-03 Markov E=    -403.2267333     t=   203386.1
Qu      51916 E=     -399.4425926088 steps=  670 RMS= 0.99754E-03 Markov E=    -403.2267333     t=   203388.3
Qu      51917 E=     -394.1613537192 steps=  802 RMS= 0.89084E-03 Markov E=    -403.2267333     t=   203391.1
Qu      51918 E=     -403.2267161993 steps=  378 RMS= 0.99712E-03 Markov E=    -403.2267333     t=   203392.1
Qu      51919 E=     -399.4377903320 steps=  617 RMS= 0.95154E-03 Markov E=    -403.2267162     t=   203394.2
Qu      51920 E=     -399.4675917180 steps=  611 RMS= 0.99642E-03 Markov E=    -403.2267162     t=   203396.1
Qu      51921 E=     -391.3062453215 steps=  440 RMS= 0.95321E-03 Markov E=    -403.2267162     t=   203397.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51922  did not converge
Qu      51922 E=  1740581.4399398340 steps= 4709 RMS= 0.37488E-01 Markov E=    -403.2267162     t=   203418.2
Qu      51923 E=     -399.4432707072 steps=  567 RMS= 0.92778E-03 Markov E=    -403.2267162     t=   203420.0
Qu      51924 E=     -398.0341736106 steps=  830 RMS= 0.76701E-03 Markov E=    -403.2267162     t=   203423.0
Qu      51925 E=     -390.2772527887 steps=  739 RMS= 0.61979E-03 Markov E=    -403.2267162     t=   203425.6
Qu      51926 E=     -383.7115854386 steps=  769 RMS= 0.71079E-03 Markov E=    -403.2267162     t=   203428.2
Qu      51927 E=     -403.2267350960 steps=  444 RMS= 0.63847E-03 Markov E=    -403.2267162     t=   203429.5
Qu      51928 E=     -403.2267465623 steps=  465 RMS= 0.95234E-03 Markov E=    -403.2267351     t=   203430.8
Qu      51929 E=     -399.4377794609 steps=  511 RMS= 0.94115E-03 Markov E=    -403.2267466     t=   203432.4
Qu      51930 E=     -393.3448809628 steps=  515 RMS= 0.97592E-03 Markov E=    -403.2267466     t=   203434.0
Qu      51931 E=     -399.7111226454 steps=  572 RMS= 0.98479E-03 Markov E=    -403.2267466     t=   203435.8
Qu      51932 E=     -399.4377910510 steps=  431 RMS= 0.94634E-03 Markov E=    -403.2267466     t=   203437.0
Qu      51933 E=     -409.4956340080 steps=  352 RMS= 0.85736E-03 Markov E=    -403.2267466     t=   203438.0
Qu      51934 E=     -385.3863813632 steps=  661 RMS= 0.86970E-03 Markov E=    -409.4956340     t=   203440.1
Qu      51935 E=     -395.1248995578 steps=  540 RMS= 0.97003E-03 Markov E=    -409.4956340     t=   203441.8
Qu      51936 E=     -409.4956421229 steps=  429 RMS= 0.99695E-03 Markov E=    -409.4956340     t=   203443.0
Qu      51937 E=     -396.7605110877 steps=  394 RMS= 0.84998E-03 Markov E=    -409.4956421     t=   203444.0
Qu      51938 E=     -409.4956381268 steps=  421 RMS= 0.92938E-03 Markov E=    -409.4956421     t=   203445.2
Qu      51939 E=     -392.1758322860 steps=  739 RMS= 0.93653E-03 Markov E=    -409.4956381     t=   203447.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51940  did not converge
Qu      51940 E=   563063.9494053560 steps= 5448 RMS= 0.25277E-02 Markov E=    -409.4956381     t=   203472.0
Qu      51941 E=     -395.8719353675 steps=  757 RMS= 0.88762E-03 Markov E=    -409.4956381     t=   203474.7
Qu      51942 E=   418590.1302720453 steps= 7774 RMS= 0.81726E-03 Markov E=    -409.4956381     t=   203508.9
Qu      51943 E=     -404.8120282250 steps=  599 RMS= 0.93863E-03 Markov E=    -409.4956381     t=   203510.8
Qu      51944 E=     -404.5022904418 steps=  613 RMS= 0.87965E-03 Markov E=    -409.4956381     t=   203512.8
Qu      51945 E=     -390.9205281054 steps=  429 RMS= 0.90701E-03 Markov E=    -409.4956381     t=   203514.0
Qu      51946 E=     -393.6792872603 steps=  736 RMS= 0.87935E-03 Markov E=    -409.4956381     t=   203516.5
Qu      51947 E=     -396.7605354105 steps=  465 RMS= 0.89872E-03 Markov E=    -409.4956381     t=   203517.9
Qu      51948 E=     -394.8253270578 steps=  706 RMS= 0.81034E-03 Markov E=    -409.4956381     t=   203520.2
Qu      51949 E=     -389.8823325070 steps=  502 RMS= 0.93197E-03 Markov E=    -409.4956381     t=   203521.7
Qu      51950 E=     -409.4807436605 steps=  834 RMS= 0.65860E-03 Markov E=    -409.4956381     t=   203524.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      51951 E=     -409.4807462355 steps=  380 RMS= 0.97805E-03 Markov E=    -409.4807437     t=   203525.8
Qu      51952 E=     -398.8117338776 steps=  327 RMS= 0.92165E-03 Markov E=    -409.4807462     t=   203526.6
Qu      51953 E=     -398.0793154539 steps=  413 RMS= 0.99551E-03 Markov E=    -409.4807462     t=   203527.7
Qu      51954 E=     -403.9577235881 steps=  738 RMS= 0.96700E-03 Markov E=    -409.4807462     t=   203530.2
Qu      51955 E=     -398.8121132869 steps=  407 RMS= 0.98781E-03 Markov E=    -409.4807462     t=   203531.3
Qu      51956 E=     -409.4780809248 steps=  635 RMS= 0.97676E-03 Markov E=    -409.4807462     t=   203533.4
Qu      51957 E=     -405.0527276053 steps=  422 RMS= 0.77162E-03 Markov E=    -409.4780809     t=   203534.6
Qu      51958 E=     -409.4807358668 steps=  411 RMS= 0.96902E-03 Markov E=    -409.4780809     t=   203535.7
Qu      51959 E=     -409.4807600167 steps=  451 RMS= 0.82751E-03 Markov E=    -409.4807359     t=   203537.0
Qu      51960 E=     -394.4366552283 steps=  703 RMS= 0.92258E-03 Markov E=    -409.4807600     t=   203539.4
Qu      51961 E=     -390.9091427960 steps=  550 RMS= 0.88372E-03 Markov E=    -409.4807600     t=   203541.1
Qu      51962 E=     -392.9750787994 steps=  455 RMS= 0.99921E-03 Markov E=    -409.4807600     t=   203542.4
Qu      51963 E=     -409.4807354348 steps=  467 RMS= 0.94834E-03 Markov E=    -409.4807600     t=   203543.8
Qu      51964 E=     -392.7708155674 steps=  477 RMS= 0.96775E-03 Markov E=    -409.4807354     t=   203545.2
Qu      51965 E=     -396.0980063774 steps=  711 RMS= 0.84894E-03 Markov E=    -409.4807354     t=   203547.7
Qu      51966 E=     -392.1163748036 steps=  826 RMS= 0.61759E-03 Markov E=    -409.4807354     t=   203550.6
Qu      51967 E=     -409.4807147562 steps=  386 RMS= 0.96063E-03 Markov E=    -409.4807354     t=   203551.6
Qu      51968 E=     -405.0527132803 steps=  436 RMS= 0.90821E-03 Markov E=    -409.4807148     t=   203552.9
Qu      51969 E=     -409.4807586924 steps=  415 RMS= 0.87502E-03 Markov E=    -409.4807148     t=   203554.0
Qu      51970 E=     -390.0664247276 steps=  611 RMS= 0.82990E-03 Markov E=    -409.4807587     t=   203556.1
Qu      51971 E=     -386.8771034903 steps=  617 RMS= 0.80504E-03 Markov E=    -409.4807587     t=   203558.0
Qu      51972 E=     -396.7811527495 steps=  549 RMS= 0.85226E-03 Markov E=    -409.4807587     t=   203559.8
Qu      51973 E=     -405.0527156759 steps=  395 RMS= 0.99135E-03 Markov E=    -409.4807587     t=   203560.8
Qu      51974 E=     -409.4807649710 steps= 1144 RMS= 0.90160E-03 Markov E=    -409.4807587     t=   203565.1
Qu      51975 E=     -409.4807512712 steps=  374 RMS= 0.86308E-03 Markov E=    -409.4807650     t=   203566.1
Qu      51976 E=     -398.6830773331 steps=  747 RMS= 0.94524E-03 Markov E=    -409.4807513     t=   203568.6
Qu      51977 E=     -409.4807397681 steps=  377 RMS= 0.95338E-03 Markov E=    -409.4807513     t=   203569.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51978  did not converge
Qu      51978 E=   557876.2115319275 steps= 6456 RMS= 0.53785E-02 Markov E=    -409.4807398     t=   203598.8
Qu      51979 E=     -391.0043591601 steps=  722 RMS= 0.93018E-03 Markov E=    -409.4807398     t=   203601.3
Qu      51980 E=     -398.2496525998 steps=  575 RMS= 0.88206E-03 Markov E=    -409.4807398     t=   203603.2
Qu      51981 E=     -409.4807376363 steps= 1026 RMS= 0.99766E-03 Markov E=    -409.4807398     t=   203606.8
Qu      51982 E=     -393.5299121677 steps=  512 RMS= 0.95681E-03 Markov E=    -409.4807376     t=   203608.4
Qu      51983 E=     -405.0527404820 steps=  424 RMS= 0.93193E-03 Markov E=    -409.4807376     t=   203609.6
Qu      51984 E=     -389.2054121781 steps=  769 RMS= 0.89025E-03 Markov E=    -409.4807376     t=   203612.2
Qu      51985 E=     -398.2496611428 steps=  410 RMS= 0.86002E-03 Markov E=    -409.4807376     t=   203613.3
Qu      51986 E=     -409.4807563650 steps=  419 RMS= 0.91974E-03 Markov E=    -409.4807376     t=   203614.5
Qu      51987 E=     -392.1410795660 steps=  560 RMS= 0.94144E-03 Markov E=    -409.4807564     t=   203616.3
WARNING - Quench   51988  did not converge
Qu      51988 E=   919926.2407115569 steps=10000 RMS= 0.52214     Markov E=    -409.4807564     t=   203660.2
Qu      51989 E=     -403.8308500886 steps=  922 RMS= 0.97187E-03 Markov E=    -409.4807564     t=   203663.5
Qu      51990 E=     -409.4807139995 steps=  360 RMS= 0.98596E-03 Markov E=    -409.4807564     t=   203664.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   51991  did not converge
Qu      51991 E=     -405.0763980843 steps=  983 RMS= 0.47619E-01 Markov E=    -409.4807140     t=   203668.1
Qu      51992 E=     -405.0527388734 steps=  506 RMS= 0.73637E-03 Markov E=    -409.4807140     t=   203669.6
Qu      51993 E=     -405.0526819276 steps=  464 RMS= 0.93433E-03 Markov E=    -409.4807140     t=   203671.0
Qu      51994 E=     -405.0527215288 steps=  480 RMS= 0.96504E-03 Markov E=    -409.4807140     t=   203672.4
Qu      51995 E=     -404.8125404672 steps=  576 RMS= 0.97816E-03 Markov E=    -409.4807140     t=   203674.2
Qu      51996 E=     -397.2025718363 steps=  472 RMS= 0.82121E-03 Markov E=    -409.4807140     t=   203675.6
Qu      51997 E=     -409.4807188207 steps=  681 RMS= 0.90205E-03 Markov E=    -409.4807140     t=   203677.9
Qu      51998 E=     -405.0776601470 steps=  614 RMS= 0.83080E-03 Markov E=    -409.4807188     t=   203679.9
Qu      51999 E=     -392.2111925830 steps=  584 RMS= 0.97537E-03 Markov E=    -409.4807188     t=   203681.8
Qu      52000 E=     -404.1886926484 steps=  718 RMS= 0.87857E-03 Markov E=    -409.4807188     t=   203684.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      52001 E=     -409.4809242892 steps=  488 RMS= 0.88641E-03 Markov E=    -409.4807188     t=   203685.8
Qu      52002 E=     -409.4807322055 steps=  418 RMS= 0.98477E-03 Markov E=    -409.4809243     t=   203687.0
Qu      52003 E=     -383.9501694434 steps=  527 RMS= 0.99894E-03 Markov E=    -409.4807322     t=   203688.6
Qu      52004 E=     -388.8287610819 steps=  551 RMS= 0.96779E-03 Markov E=    -409.4807322     t=   203690.3
Qu      52005 E=     2086.0752681392 steps=  486 RMS= 0.93089E-03 Markov E=    -409.4807322     t=   203691.7
Qu      52006 E=     -405.0527214034 steps=  463 RMS= 0.99630E-03 Markov E=    -409.4807322     t=   203693.1
Qu      52007 E=     -398.2496554992 steps=  440 RMS= 0.98207E-03 Markov E=    -409.4807322     t=   203694.4
Qu      52008 E=     -409.4807546581 steps=  398 RMS= 0.73720E-03 Markov E=    -409.4807322     t=   203695.4
Qu      52009 E=     -397.9004228060 steps=  557 RMS= 0.93627E-03 Markov E=    -409.4807547     t=   203697.2
Qu      52010 E=     -393.6532264048 steps=  472 RMS= 0.95868E-03 Markov E=    -409.4807547     t=   203698.6
Qu      52011 E=     -409.4807499639 steps=  323 RMS= 0.93002E-03 Markov E=    -409.4807547     t=   203699.4
Qu      52012 E=     -394.1561974555 steps=  549 RMS= 0.83620E-03 Markov E=    -409.4807500     t=   203701.1
Qu      52013 E=     -404.8118496089 steps=  513 RMS= 0.96324E-03 Markov E=    -409.4807500     t=   203702.7
Qu      52014 E=     -405.0527258892 steps=  473 RMS= 0.97640E-03 Markov E=    -409.4807500     t=   203704.1
Qu      52015 E=     -409.4807136307 steps=  409 RMS= 0.96409E-03 Markov E=    -405.0527259     t=   203705.2
Qu      52016 E=     -404.8217607423 steps=  835 RMS= 0.86061E-03 Markov E=    -409.4807136     t=   203708.2
Qu      52017 E=     -400.6029731101 steps=  859 RMS= 0.94219E-03 Markov E=    -409.4807136     t=   203711.3
Qu      52018 E=     -405.0527361159 steps=  441 RMS= 0.97637E-03 Markov E=    -409.4807136     t=   203712.6
Qu      52019 E=     -409.4807533944 steps=  356 RMS= 0.88960E-03 Markov E=    -409.4807136     t=   203713.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52020  did not converge
Qu      52020 E=      573.1850022855 steps=  135 RMS=  16137.     Markov E=    -409.4807534     t=   203714.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      52021 E=     -404.8123967505 steps=  615 RMS= 0.98226E-03 Markov E=    -409.4807534     t=   203716.5
Qu      52022 E=     -387.2117176568 steps=  533 RMS= 0.95369E-03 Markov E=    -409.4807534     t=   203718.2
Qu      52023 E=     -405.0527184837 steps=  449 RMS= 0.93760E-03 Markov E=    -409.4807534     t=   203719.5
Qu      52024 E=     -405.0527018142 steps=  462 RMS= 0.97069E-03 Markov E=    -409.4807534     t=   203720.8
Qu      52025 E=     2928.9529060727 steps=  866 RMS= 0.95298E-03 Markov E=    -409.4807534     t=   203723.9
Qu      52026 E=     -384.1286767188 steps=  832 RMS= 0.86450E-03 Markov E=    -409.4807534     t=   203726.9
Qu      52027 E=     -391.4586069997 steps=  771 RMS= 0.93623E-03 Markov E=    -409.4807534     t=   203729.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52028  did not converge
Qu      52028 E=   557882.6716571915 steps= 5776 RMS= 0.71101E-02 Markov E=    -409.4807534     t=   203755.3
Qu      52029 E=     -399.9078222400 steps=  542 RMS= 0.96698E-03 Markov E=    -409.4807534     t=   203757.0
Qu      52030 E=     -409.4807363517 steps=  461 RMS= 0.87979E-03 Markov E=    -409.4807534     t=   203758.3
Qu      52031 E=     -409.4807522380 steps=  388 RMS= 0.90684E-03 Markov E=    -409.4807364     t=   203759.4
Qu      52032 E=     -409.4807417114 steps=  325 RMS= 0.84254E-03 Markov E=    -409.4807522     t=   203760.2
Qu      52033 E=     -390.7242743878 steps=  884 RMS= 0.86245E-03 Markov E=    -409.4807417     t=   203763.4
Qu      52034 E=     -404.8176363965 steps=  505 RMS= 0.82094E-03 Markov E=    -409.4807417     t=   203764.9
Qu      52035 E=     -389.9034127226 steps=  501 RMS= 0.93828E-03 Markov E=    -409.4807417     t=   203766.4
Qu      52036 E=     -409.4807487884 steps=  350 RMS= 0.90589E-03 Markov E=    -409.4807417     t=   203767.3
Qu      52037 E=     -398.6083247247 steps=  583 RMS= 0.93113E-03 Markov E=    -409.4807488     t=   203769.2
Qu      52038 E=     -409.4807370948 steps=  383 RMS= 0.90529E-03 Markov E=    -409.4807488     t=   203770.2
Qu      52039 E=     3282.2966988412 steps=  773 RMS= 0.74559E-03 Markov E=    -409.4807371     t=   203772.8
Qu      52040 E=     -392.5781937929 steps=  613 RMS= 0.98787E-03 Markov E=    -409.4807371     t=   203774.8
Qu      52041 E=     -409.4807274775 steps=  324 RMS= 0.83162E-03 Markov E=    -409.4807371     t=   203775.7
Qu      52042 E=     -383.4730793480 steps=  739 RMS= 0.98814E-03 Markov E=    -409.4807275     t=   203778.2
Qu      52043 E=     -392.7526024116 steps=  708 RMS= 0.84654E-03 Markov E=    -409.4807275     t=   203780.6
Qu      52044 E=     -398.2496639452 steps=  367 RMS= 0.97857E-03 Markov E=    -409.4807275     t=   203781.6
Qu      52045 E=     -409.4807567213 steps=  358 RMS= 0.88980E-03 Markov E=    -409.4807275     t=   203782.5
Qu      52046 E=     -389.6918545915 steps=  793 RMS= 0.99198E-03 Markov E=    -409.4807567     t=   203785.3
Qu      52047 E=     -395.8937966332 steps=  817 RMS= 0.68990E-03 Markov E=    -409.4807567     t=   203788.1
Qu      52048 E=     -409.4807598055 steps=  527 RMS= 0.81658E-03 Markov E=    -409.4807567     t=   203789.8
Qu      52049 E=     -395.5375694743 steps=  829 RMS= 0.65843E-03 Markov E=    -409.4807598     t=   203792.6
Qu      52050 E=     -405.0590736736 steps=  713 RMS= 0.87684E-03 Markov E=    -409.4807598     t=   203795.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      52051 E=     -409.4807291570 steps=  360 RMS= 0.80430E-03 Markov E=    -409.4807598     t=   203796.0
Qu      52052 E=     -403.8242194031 steps=  648 RMS= 0.83803E-03 Markov E=    -409.4807292     t=   203798.1
Qu      52053 E=     -405.0524601971 steps=  494 RMS= 0.99498E-03 Markov E=    -409.4807292     t=   203799.6
Qu      52054 E=     -409.4807459656 steps=  351 RMS= 0.99281E-03 Markov E=    -409.4807292     t=   203800.5
Qu      52055 E=     -394.4604730919 steps=  837 RMS= 0.96008E-03 Markov E=    -409.4807460     t=   203803.4
Qu      52056 E=     -393.5539141362 steps=  454 RMS= 0.93041E-03 Markov E=    -409.4807460     t=   203804.7
Qu      52057 E=     -405.0527346456 steps=  446 RMS= 0.87514E-03 Markov E=    -409.4807460     t=   203806.0
Qu      52058 E=     -387.2706667636 steps=  903 RMS= 0.70065E-03 Markov E=    -409.4807460     t=   203809.0
Qu      52059 E=     -409.4807197655 steps=  312 RMS= 0.99975E-03 Markov E=    -409.4807460     t=   203809.8
Qu      52060 E=     -394.9889707223 steps=  445 RMS= 0.90169E-03 Markov E=    -409.4807198     t=   203811.2
Qu      52061 E=     -405.0527189970 steps=  390 RMS= 0.97949E-03 Markov E=    -409.4807198     t=   203812.2
Qu      52062 E=     -397.2025918502 steps=  462 RMS= 0.77776E-03 Markov E=    -409.4807198     t=   203813.6
Qu      52063 E=     -398.8117535322 steps=  386 RMS= 0.94372E-03 Markov E=    -409.4807198     t=   203814.6
Qu      52064 E=     -409.4807625022 steps=  404 RMS= 0.85044E-03 Markov E=    -409.4807198     t=   203815.7
Qu      52065 E=     -409.4807447604 steps=  347 RMS= 0.97520E-03 Markov E=    -409.4807625     t=   203816.6
Qu      52066 E=     -405.0574863424 steps=  497 RMS= 0.92191E-03 Markov E=    -409.4807448     t=   203818.1
Qu      52067 E=     -387.7951052164 steps= 1090 RMS= 0.35681E-03 Markov E=    -409.4807448     t=   203822.1
Qu      52068 E=     -409.4807592735 steps=  421 RMS= 0.88260E-03 Markov E=    -409.4807448     t=   203823.3
Qu      52069 E=     -405.0527130447 steps=  375 RMS= 0.92183E-03 Markov E=    -409.4807593     t=   203824.3
Qu      52070 E=     -404.7526933292 steps=  749 RMS= 0.75096E-03 Markov E=    -409.4807593     t=   203826.8
Qu      52071 E=     2093.4057460729 steps=  721 RMS= 0.64531E-03 Markov E=    -409.4807593     t=   203829.3
Qu      52072 E=     -398.8117417137 steps=  510 RMS= 0.97627E-03 Markov E=    -409.4807593     t=   203830.8
Qu      52073 E=     -409.4807671389 steps=  609 RMS= 0.89153E-03 Markov E=    -409.4807593     t=   203832.9
Qu      52074 E=     -398.3667169690 steps=  543 RMS= 0.91597E-03 Markov E=    -409.4807671     t=   203834.5
Qu      52075 E=     -405.0888336024 steps=  836 RMS= 0.93013E-03 Markov E=    -409.4807671     t=   203837.5
Qu      52076 E=     -404.8116417259 steps=  747 RMS= 0.99973E-03 Markov E=    -409.4807671     t=   203840.0
Qu      52077 E=     -409.4807461261 steps=  388 RMS= 0.82986E-03 Markov E=    -409.4807671     t=   203841.0
Qu      52078 E=     -388.8953298735 steps=  480 RMS= 0.62713E-03 Markov E=    -409.4807461     t=   203842.4
Qu      52079 E=     -405.0527368812 steps=  463 RMS= 0.93977E-03 Markov E=    -409.4807461     t=   203843.8
Qu      52080 E=     -399.8367511260 steps=  661 RMS= 0.99899E-03 Markov E=    -409.4807461     t=   203846.0
Qu      52081 E=     -398.4956004896 steps=  588 RMS= 0.91543E-03 Markov E=    -409.4807461     t=   203847.9
Qu      52082 E=     -409.4807394253 steps=  321 RMS= 0.82633E-03 Markov E=    -409.4807461     t=   203848.8
Qu      52083 E=     -398.1032392828 steps=  501 RMS= 0.94466E-03 Markov E=    -409.4807394     t=   203850.3
Qu      52084 E=     -404.8195387770 steps=  681 RMS= 0.91292E-03 Markov E=    -409.4807394     t=   203852.6
Qu      52085 E=     -408.5790614506 steps=  406 RMS= 0.85997E-03 Markov E=    -409.4807394     t=   203853.7
Qu      52086 E=     -405.0776899474 steps=  482 RMS= 0.76387E-03 Markov E=    -409.4807394     t=   203855.1
Qu      52087 E=     -393.3806318258 steps=  779 RMS= 0.76167E-03 Markov E=    -409.4807394     t=   203857.8
Qu      52088 E=     -405.0527170991 steps=  374 RMS= 0.89942E-03 Markov E=    -409.4807394     t=   203858.8
Qu      52089 E=     -405.8840007662 steps=  681 RMS= 0.90146E-03 Markov E=    -409.4807394     t=   203861.2
Qu      52090 E=     -409.4807340412 steps=  325 RMS= 0.94286E-03 Markov E=    -409.4807394     t=   203862.0
Qu      52091 E=     -409.4956779745 steps=  479 RMS= 0.94018E-03 Markov E=    -409.4807340     t=   203863.4
Qu      52092 E=     -404.8118648512 steps=  398 RMS= 0.92661E-03 Markov E=    -409.4956780     t=   203864.5
Qu      52093 E=     -404.8397976207 steps=  424 RMS= 0.97680E-03 Markov E=    -409.4956780     t=   203865.7
Qu      52094 E=     -409.4807519934 steps=  512 RMS= 0.85699E-03 Markov E=    -409.4956780     t=   203867.3
Qu      52095 E=     -409.4808010833 steps=  818 RMS= 0.68919E-03 Markov E=    -409.4807520     t=   203870.3
Qu      52096 E=     -397.1322592622 steps=  683 RMS= 0.83430E-03 Markov E=    -409.4808011     t=   203872.6
Qu      52097 E=     -405.0527289697 steps=  472 RMS= 0.91621E-03 Markov E=    -409.4808011     t=   203874.0
WARNING - Quench   52098  did not converge
Qu      52098 E=   971907.1384390818 steps=10000 RMS= 0.29382E-01 Markov E=    -409.4808011     t=   203919.2
Qu      52099 E=     -409.4807437277 steps=  302 RMS= 0.97722E-03 Markov E=    -409.4808011     t=   203920.0
Qu      52100 E=     -409.4807655366 steps=  868 RMS= 0.78566E-03 Markov E=    -409.4807437     t=   203923.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      52101 E=     -392.7565238936 steps=  642 RMS= 0.97898E-03 Markov E=    -409.4807655     t=   203925.3
Qu      52102 E=     -409.4807521048 steps=  336 RMS= 0.82455E-03 Markov E=    -409.4807655     t=   203926.2
Qu      52103 E=     -398.8117538157 steps=  416 RMS= 0.79978E-03 Markov E=    -409.4807521     t=   203927.3
Qu      52104 E=     -398.2496451978 steps=  428 RMS= 0.94747E-03 Markov E=    -409.4807521     t=   203928.5
Qu      52105 E=     -387.5237505394 steps=  708 RMS= 0.84794E-03 Markov E=    -409.4807521     t=   203931.0
Qu      52106 E=     -393.5967685855 steps=  504 RMS= 0.88232E-03 Markov E=    -409.4807521     t=   203932.5
Qu      52107 E=     -405.0527374838 steps=  490 RMS= 0.82011E-03 Markov E=    -409.4807521     t=   203934.0
Qu      52108 E=     -409.4807478889 steps=  425 RMS= 0.86283E-03 Markov E=    -409.4807521     t=   203935.2
Qu      52109 E=     -405.0527338653 steps=  441 RMS= 0.89537E-03 Markov E=    -409.4807479     t=   203936.4
Qu      52110 E=     -397.2025911358 steps=  500 RMS= 0.83636E-03 Markov E=    -409.4807479     t=   203937.9
Qu      52111 E=     -409.4807388734 steps=  290 RMS= 0.96281E-03 Markov E=    -409.4807479     t=   203938.6
Qu      52112 E=     -409.4807320236 steps=  311 RMS= 0.85912E-03 Markov E=    -409.4807389     t=   203939.4
Qu      52113 E=     -409.4807562666 steps=  363 RMS= 0.94051E-03 Markov E=    -409.4807320     t=   203940.4
Qu      52114 E=     -409.4807632895 steps=  452 RMS= 0.92149E-03 Markov E=    -409.4807563     t=   203941.7
Qu      52115 E=     -388.1631000089 steps=  907 RMS= 0.27355E-03 Markov E=    -409.4807633     t=   203944.9
Qu      52116 E=     -409.4808011257 steps=  501 RMS= 0.84702E-03 Markov E=    -409.4807633     t=   203946.4
Qu      52117 E=     -409.4807401526 steps=  401 RMS= 0.99509E-03 Markov E=    -409.4808011     t=   203947.5
Qu      52118 E=     -405.0527429853 steps=  451 RMS= 0.85346E-03 Markov E=    -409.4807402     t=   203948.8
Qu      52119 E=     -395.7442952661 steps=  389 RMS= 0.96850E-03 Markov E=    -409.4807402     t=   203949.9
Qu      52120 E=     -405.0776766730 steps=  630 RMS= 0.95890E-03 Markov E=    -409.4807402     t=   203951.9
Qu      52121 E=     -409.4807478287 steps=  341 RMS= 0.99994E-03 Markov E=    -409.4807402     t=   203952.8
Qu      52122 E=     -391.3049901999 steps=  588 RMS= 0.88276E-03 Markov E=    -409.4807478     t=   203954.7
Qu      52123 E=     -409.4807524834 steps=  307 RMS= 0.98552E-03 Markov E=    -409.4807478     t=   203955.5
Qu      52124 E=     -396.4763140922 steps=  496 RMS= 0.86375E-03 Markov E=    -409.4807525     t=   203957.0
Qu      52125 E=     -405.0600515933 steps=  521 RMS= 0.90163E-03 Markov E=    -409.4807525     t=   203958.6
Qu      52126 E=     -398.2496392244 steps=  511 RMS= 0.99316E-03 Markov E=    -409.4807525     t=   203960.1
Qu      52127 E=     -409.4807635772 steps=  479 RMS= 0.77142E-03 Markov E=    -409.4807525     t=   203961.5
Qu      52128 E=     -405.0526995397 steps=  421 RMS= 0.94251E-03 Markov E=    -409.4807636     t=   203962.7
WARNING - Quench   52129  did not converge
Qu      52129 E=  1014865.6771839320 steps=10000 RMS=  3.0410     Markov E=    -409.4807636     t=   204007.5
Qu      52130 E=     -402.7091283870 steps=  385 RMS= 0.97267E-03 Markov E=    -409.4807636     t=   204008.5
Qu      52131 E=     -386.7878625548 steps=  643 RMS= 0.95506E-03 Markov E=    -409.4807636     t=   204010.6
Qu      52132 E=     -405.0527190065 steps=  398 RMS= 0.97846E-03 Markov E=    -409.4807636     t=   204011.7
Qu      52133 E=     -404.8118768804 steps=  713 RMS= 0.92760E-03 Markov E=    -409.4807636     t=   204014.2
Qu      52134 E=     -397.2865989853 steps=  743 RMS= 0.99521E-03 Markov E=    -409.4807636     t=   204016.7
Qu      52135 E=     -406.9369389531 steps=  817 RMS= 0.70683E-03 Markov E=    -409.4807636     t=   204019.6
Qu      52136 E=     -408.0707207531 steps=  405 RMS= 0.93724E-03 Markov E=    -406.9369390     t=   204020.7
Qu      52137 E=     -404.5421868160 steps=  563 RMS= 0.96935E-03 Markov E=    -408.0707208     t=   204022.5
Qu      52138 E=     -404.5421858207 steps=  516 RMS= 0.91356E-03 Markov E=    -408.0707208     t=   204024.1
Qu      52139 E=     -408.0707114675 steps=  488 RMS= 0.82889E-03 Markov E=    -408.0707208     t=   204025.6
Qu      52140 E=     -398.2931416055 steps=  843 RMS= 0.69610E-03 Markov E=    -408.0707115     t=   204028.5
Qu      52141 E=     -399.9527651691 steps=  615 RMS= 0.94899E-03 Markov E=    -408.0707115     t=   204030.5
Qu      52142 E=     -408.0707045805 steps=  401 RMS= 0.86933E-03 Markov E=    -408.0707115     t=   204031.6
Qu      52143 E=     -399.9527495200 steps=  585 RMS= 0.87356E-03 Markov E=    -408.0707046     t=   204033.5
Qu      52144 E=     -401.9002798476 steps=  477 RMS= 0.83822E-03 Markov E=    -408.0707046     t=   204034.9
Qu      52145 E=     -399.2087241756 steps=  532 RMS= 0.80727E-03 Markov E=    -408.0707046     t=   204036.6
Qu      52146 E=     -408.0706971098 steps=  408 RMS= 0.97178E-03 Markov E=    -408.0707046     t=   204037.7
Qu      52147 E=     -408.0707197359 steps=  348 RMS= 0.96360E-03 Markov E=    -408.0706971     t=   204038.6
Qu      52148 E=     -394.3888782832 steps=  531 RMS= 0.89731E-03 Markov E=    -408.0707197     t=   204040.2
Qu      52149 E=     -392.8678671189 steps=  627 RMS= 0.70224E-03 Markov E=    -408.0707197     t=   204042.3
Qu      52150 E=     -408.3957349869 steps=  409 RMS= 0.95972E-03 Markov E=    -408.0707197     t=   204043.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      52151 E=     -397.3969199856 steps=  364 RMS= 0.95431E-03 Markov E=    -408.3957350     t=   204044.4
Qu      52152 E=     -392.4259748708 steps=  656 RMS= 0.84970E-03 Markov E=    -408.3957350     t=   204046.6
Qu      52153 E=     -399.3921210634 steps=  612 RMS= 0.67464E-03 Markov E=    -408.3957350     t=   204048.6
Qu      52154 E=     -404.5910719139 steps=  408 RMS= 0.93314E-03 Markov E=    -408.3957350     t=   204049.7
Qu      52155 E=     -398.5859579615 steps=  721 RMS= 0.97702E-03 Markov E=    -408.3957350     t=   204052.2
Qu      52156 E=     -392.0681101469 steps=  435 RMS= 0.85487E-03 Markov E=    -408.3957350     t=   204053.4
Qu      52157 E=     -408.1586189856 steps=  886 RMS= 0.88253E-03 Markov E=    -408.3957350     t=   204056.5
Qu      52158 E=     -406.4720434043 steps=  819 RMS= 0.64095E-03 Markov E=    -408.1586190     t=   204059.4
Qu      52159 E=     -387.4410268117 steps=  703 RMS= 0.83104E-03 Markov E=    -408.1586190     t=   204061.8
Qu      52160 E=     -408.3957714676 steps=  708 RMS= 0.61798E-03 Markov E=    -408.1586190     t=   204064.2
Qu      52161 E=     -404.5910659397 steps=  463 RMS= 0.96999E-03 Markov E=    -408.3957715     t=   204065.6
Qu      52162 E=     -406.9369325245 steps=  392 RMS= 0.93988E-03 Markov E=    -408.3957715     t=   204066.6
Qu      52163 E=     -404.5910972000 steps=  545 RMS= 0.95622E-03 Markov E=    -406.9369325     t=   204068.4
Qu      52164 E=     -408.3957440963 steps=  410 RMS= 0.93345E-03 Markov E=    -406.9369325     t=   204069.5
Qu      52165 E=     -386.2840228992 steps=  561 RMS= 0.79451E-03 Markov E=    -408.3957441     t=   204071.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52166  did not converge
Qu      52166 E=     -402.0646147795 steps=  969 RMS= 0.74334     Markov E=    -408.3957441     t=   204074.9
Qu      52167 E=     -392.5565557083 steps=  500 RMS= 0.99272E-03 Markov E=    -408.3957441     t=   204076.4
Qu      52168 E=     -408.3957267172 steps=  343 RMS= 0.96658E-03 Markov E=    -408.3957441     t=   204077.3
Qu      52169 E=     -408.3957473641 steps=  420 RMS= 0.98878E-03 Markov E=    -408.3957267     t=   204078.5
Qu      52170 E=     -397.4455259568 steps=  472 RMS= 0.99215E-03 Markov E=    -408.3957474     t=   204079.9
Qu      52171 E=     -379.7087396529 steps=  848 RMS= 0.72308E-03 Markov E=    -408.3957474     t=   204082.9
Qu      52172 E=     2973.2269339357 steps=  712 RMS= 0.97945E-03 Markov E=    -408.3957474     t=   204085.3
Qu      52173 E=     -404.5910709502 steps=  483 RMS= 0.96904E-03 Markov E=    -408.3957474     t=   204086.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52174  did not converge
Qu      52174 E=   407362.7420764731 steps= 3872 RMS= 0.15748E-01 Markov E=    -408.3957474     t=   204104.0
Qu      52175 E=     -408.3957636411 steps=  399 RMS= 0.64130E-03 Markov E=    -408.3957474     t=   204105.1
Qu      52176 E=     -404.5911059093 steps=  446 RMS= 0.78501E-03 Markov E=    -408.3957636     t=   204106.4
Qu      52177 E=     -403.4883406203 steps=  633 RMS= 0.63455E-03 Markov E=    -408.3957636     t=   204108.5
Qu      52178 E=     -408.3957208085 steps=  333 RMS= 0.92560E-03 Markov E=    -408.3957636     t=   204109.3
Qu      52179 E=     -404.5911048215 steps=  457 RMS= 0.88791E-03 Markov E=    -408.3957208     t=   204110.7
Qu      52180 E=     -394.4036598981 steps= 1449 RMS= 0.96607E-03 Markov E=    -408.3957208     t=   204116.5
Qu      52181 E=     -384.1906499536 steps=  978 RMS= 0.61430E-03 Markov E=    -408.3957208     t=   204120.0
Qu      52182 E=     -377.5790682951 steps=  521 RMS= 0.92882E-03 Markov E=    -408.3957208     t=   204121.6
Qu      52183 E=     -403.7681688321 steps=  747 RMS= 0.76467E-03 Markov E=    -408.3957208     t=   204124.2
Qu      52184 E=     -408.3957520522 steps=  305 RMS= 0.94108E-03 Markov E=    -408.3957208     t=   204125.0
WARNING - Quench   52185  did not converge
Qu      52185 E=  1740582.3665104750 steps=10000 RMS= 0.52620     Markov E=    -408.3957521     t=   204169.6
Qu      52186 E=     -408.3957420488 steps=  375 RMS= 0.80782E-03 Markov E=    -408.3957521     t=   204170.6
Qu      52187 E=     -407.0217211528 steps=  450 RMS= 0.68614E-03 Markov E=    -408.3957420     t=   204171.9
Qu      52188 E=     -408.3957618800 steps=  433 RMS= 0.92579E-03 Markov E=    -408.3957420     t=   204173.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52189  did not converge
Qu      52189 E=   943193.5357516699 steps= 8492 RMS= 0.19815E-01 Markov E=    -408.3957619     t=   204211.5
Qu      52190 E=     -408.3957279812 steps=  343 RMS= 0.89616E-03 Markov E=    -408.3957619     t=   204212.4
Qu      52191 E=     -404.5910960544 steps=  477 RMS= 0.94648E-03 Markov E=    -408.3957280     t=   204213.8
Qu      52192 E=     -408.3957516132 steps=  427 RMS= 0.93081E-03 Markov E=    -408.3957280     t=   204215.0
Qu      52193 E=     -392.7280220010 steps= 1375 RMS= 0.53025E-03 Markov E=    -408.3957516     t=   204220.3
Qu      52194 E=     -408.3957020168 steps=  362 RMS= 0.95728E-03 Markov E=    -408.3957516     t=   204221.3
Qu      52195 E=     -404.5910838443 steps=  586 RMS= 0.86356E-03 Markov E=    -408.3957020     t=   204223.1
Qu      52196 E=     -408.7739251121 steps=  694 RMS= 0.93605E-03 Markov E=    -408.3957020     t=   204225.5
Qu      52197 E=     -409.8199167240 steps=  485 RMS= 0.94989E-03 Markov E=    -408.7739251     t=   204227.0
WARNING - Quench   52198  did not converge
Qu      52198 E=   557877.1381492189 steps=10000 RMS= 0.98553E-01 Markov E=    -409.8199167     t=   204271.6
Qu      52199 E=     -409.8199055187 steps=  398 RMS= 0.96380E-03 Markov E=    -409.8199167     t=   204272.6
Qu      52200 E=     -405.5117844623 steps=  462 RMS= 0.79810E-03 Markov E=    -409.8199055     t=   204274.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      52201 E=     -409.8199071142 steps=  889 RMS= 0.96821E-03 Markov E=    -409.8199055     t=   204277.3
Qu      52202 E=     -405.5380527263 steps=  550 RMS= 0.83319E-03 Markov E=    -409.8199071     t=   204279.0
Qu      52203 E=     -409.8199110665 steps=  351 RMS= 0.97471E-03 Markov E=    -409.8199071     t=   204279.9
Qu      52204 E=     -405.5118034117 steps=  549 RMS= 0.90754E-03 Markov E=    -409.8199111     t=   204281.6
Qu      52205 E=     -400.5726263303 steps=  563 RMS= 0.98467E-03 Markov E=    -405.5118034     t=   204283.4
Qu      52206 E=     -390.1866830830 steps=  531 RMS= 0.94898E-03 Markov E=    -400.5726263     t=   204285.1
Qu      52207 E=     -400.5726103285 steps=  402 RMS= 0.91850E-03 Markov E=    -400.5726263     t=   204286.2
Qu      52208 E=     -405.5117826899 steps=  403 RMS= 0.92261E-03 Markov E=    -400.5726103     t=   204287.3
Qu      52209 E=     -405.5117810220 steps=  308 RMS= 0.96800E-03 Markov E=    -405.5117827     t=   204288.1
Qu      52210 E=     -396.9086103627 steps=  805 RMS= 0.90811E-03 Markov E=    -405.5117810     t=   204290.9
Qu      52211 E=     -405.5117858487 steps=  343 RMS= 0.77199E-03 Markov E=    -405.5117810     t=   204291.9
Qu      52212 E=     3267.4114615433 steps=  692 RMS= 0.54195E-03 Markov E=    -405.5117858     t=   204294.2
Qu      52213 E=     -390.8291302302 steps=  624 RMS= 0.87960E-03 Markov E=    -405.5117858     t=   204296.3
Qu      52214 E=     -405.5117675506 steps=  363 RMS= 0.96630E-03 Markov E=    -405.5117858     t=   204297.2
Qu      52215 E=     -405.5380966476 steps=  619 RMS= 0.99481E-03 Markov E=    -405.5117676     t=   204299.2
Qu      52216 E=     -405.5159096566 steps=  462 RMS= 0.92395E-03 Markov E=    -405.5380966     t=   204300.6
Qu      52217 E=     -400.2571709654 steps=  353 RMS= 0.88400E-03 Markov E=    -405.5159097     t=   204301.5
Qu      52218 E=     -405.2707709491 steps=  511 RMS= 0.83577E-03 Markov E=    -405.5159097     t=   204303.1
Qu      52219 E=     -385.2979610354 steps=  779 RMS= 0.92446E-03 Markov E=    -405.2707709     t=   204305.7
Qu      52220 E=     -397.5801327753 steps=  667 RMS= 0.60843E-03 Markov E=    -405.2707709     t=   204307.9
Qu      52221 E=     -405.2707645340 steps=  393 RMS= 0.95710E-03 Markov E=    -405.2707709     t=   204309.0
Qu      52222 E=     -405.2707830674 steps=  514 RMS= 0.83362E-03 Markov E=    -405.2707645     t=   204310.6
Qu      52223 E=     -401.6596547523 steps=  388 RMS= 0.98544E-03 Markov E=    -405.2707831     t=   204311.7
Qu      52224 E=     -393.4152176888 steps=  510 RMS= 0.93778E-03 Markov E=    -401.6596548     t=   204313.2
Qu      52225 E=     -409.2765816879 steps=  796 RMS= 0.76019E-03 Markov E=    -401.6596548     t=   204316.0
Qu      52226 E=     -405.4770377027 steps=  707 RMS= 0.97014E-03 Markov E=    -409.2765817     t=   204318.4
Qu      52227 E=     -397.1292641153 steps=  382 RMS= 0.94233E-03 Markov E=    -409.2765817     t=   204319.5
WARNING - Quench   52228  did not converge
Qu      52228 E=  1003912.1222405880 steps=10000 RMS=  2.1245     Markov E=    -409.2765817     t=   204363.8
Qu      52229 E=     -405.4770439943 steps=  709 RMS= 0.81917E-03 Markov E=    -409.2765817     t=   204366.2
Qu      52230 E=     -387.5850164694 steps=  788 RMS= 0.92133E-03 Markov E=    -409.2765817     t=   204369.0
Qu      52231 E=     -405.4773363851 steps=  459 RMS= 0.85071E-03 Markov E=    -409.2765817     t=   204370.3
Qu      52232 E=     -405.4803648735 steps=  493 RMS= 0.98567E-03 Markov E=    -409.2765817     t=   204371.7
Qu      52233 E=     -409.2426335391 steps=  305 RMS= 0.93156E-03 Markov E=    -409.2765817     t=   204372.5
Qu      52234 E=     -409.2426296197 steps=  329 RMS= 0.84895E-03 Markov E=    -409.2426335     t=   204373.3
Qu      52235 E=     -389.1473574789 steps=  851 RMS= 0.99155E-03 Markov E=    -409.2426296     t=   204376.4
Qu      52236 E=     -404.3366476844 steps=  957 RMS= 0.92347E-03 Markov E=    -409.2426296     t=   204379.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52237  did not converge
Qu      52237 E=     -396.2668224576 steps=  992 RMS= 0.75839E-01 Markov E=    -409.2426296     t=   204383.4
Qu      52238 E=     -407.6419281148 steps=  357 RMS= 0.98542E-03 Markov E=    -409.2426296     t=   204384.3
Qu      52239 E=     -386.5546406295 steps=  459 RMS= 0.95448E-03 Markov E=    -409.2426296     t=   204385.6
Qu      52240 E=     -409.2426456964 steps=  405 RMS= 0.90915E-03 Markov E=    -409.2426296     t=   204386.7
Qu      52241 E=     -398.3573962486 steps=  628 RMS= 0.96363E-03 Markov E=    -409.2426457     t=   204388.8
Qu      52242 E=     -391.1006684773 steps=  710 RMS= 0.92307E-03 Markov E=    -409.2426457     t=   204391.2
Qu      52243 E=     -409.2426252076 steps=  319 RMS= 0.86981E-03 Markov E=    -409.2426457     t=   204392.0
Qu      52244 E=     -409.2426351489 steps=  333 RMS= 0.95663E-03 Markov E=    -409.2426252     t=   204392.9
Qu      52245 E=     -409.2426687473 steps=  443 RMS= 0.94371E-03 Markov E=    -409.2426351     t=   204394.1
Qu      52246 E=     -409.2426363216 steps=  326 RMS= 0.94753E-03 Markov E=    -409.2426687     t=   204395.0
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52247  did not converge
Qu      52247 E=   407365.3675911925 steps= 6836 RMS= 0.23045E-01 Markov E=    -409.2426363     t=   204428.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52248  did not converge
Qu      52248 E=   418581.6613126213 steps= 5930 RMS= 0.78587E-02 Markov E=    -409.2426363     t=   204460.9
Qu      52249 E=     -392.9035848402 steps=  490 RMS= 0.79227E-03 Markov E=    -409.2426363     t=   204462.6
Qu      52250 E=     -391.5019382518 steps= 1075 RMS= 0.95755E-03 Markov E=    -409.2426363     t=   204467.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      52251 E=     -394.4607212447 steps= 1098 RMS= 0.89709E-03 Markov E=    -409.2426363     t=   204472.3
Qu      52252 E=     -385.7198304572 steps= 1178 RMS= 0.96248E-03 Markov E=    -409.2426363     t=   204477.4
Qu      52253 E=     -387.3802778205 steps=  644 RMS= 0.82277E-03 Markov E=    -409.2426363     t=   204479.9
Qu      52254 E=     -408.9207374243 steps=  543 RMS= 0.92955E-03 Markov E=    -409.2426363     t=   204481.8
Qu      52255 E=     -390.4576550508 steps=  635 RMS= 0.74029E-03 Markov E=    -408.9207374     t=   204484.3
Qu      52256 E=     -408.9207622496 steps=  451 RMS= 0.88049E-03 Markov E=    -408.9207374     t=   204485.8
Qu      52257 E=     -405.8495594600 steps=  740 RMS= 0.98804E-03 Markov E=    -408.9207622     t=   204488.7
Qu      52258 E=     -405.8294062513 steps=  753 RMS= 0.73386E-03 Markov E=    -405.8495595     t=   204491.8
Qu      52259 E=     -405.8293939767 steps=  478 RMS= 0.85133E-03 Markov E=    -405.8294063     t=   204493.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52260  did not converge
Qu      52260 E=  1005586.7791308180 steps=  258 RMS=  1913.0     Markov E=    -405.8293940     t=   204494.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle85.000 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      52261 E=     -389.2201108782 steps=  562 RMS= 0.86240E-03 Markov E=    -405.8293940     t=   204496.8
Qu      52262 E=     -402.8680646376 steps=  379 RMS= 0.98557E-03 Markov E=    -405.8293940     t=   204497.9
Qu      52263 E=     3264.7174438122 steps=  953 RMS= 0.64799E-03 Markov E=    -405.8293940     t=   204502.1
Qu      52264 E=     -405.8293853355 steps=  460 RMS= 0.93045E-03 Markov E=    -405.8293940     t=   204503.7
Qu      52265 E=     -375.4977268650 steps=  594 RMS= 0.92241E-03 Markov E=    -405.8293853     t=   204505.8
Qu      52266 E=     -404.3301581413 steps=  758 RMS= 0.83633E-03 Markov E=    -405.8293853     t=   204508.9
Qu      52267 E=     -401.7773125457 steps=  852 RMS= 0.73572E-03 Markov E=    -405.8293853     t=   204512.6
WARNING - Quench   52268  did not converge
Qu      52268 E=  1014863.9638602150 steps=10000 RMS= 0.85868E-01 Markov E=    -405.8293853     t=   204566.9
Qu      52269 E=     -392.1305850672 steps= 1087 RMS= 0.90527E-03 Markov E=    -405.8293853     t=   204571.7
Qu      52270 E=     -390.7418301080 steps=  948 RMS= 0.75119E-03 Markov E=    -405.8293853     t=   204575.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52271  did not converge
Qu      52271 E=   563066.4306039130 steps= 5825 RMS= 0.10363     Markov E=    -405.8293853     t=   204608.4
Qu      52272 E=     -405.8294066198 steps=  543 RMS= 0.92816E-03 Markov E=    -405.8293853     t=   204610.4
Qu      52273 E=   147600.7154677364 steps= 4462 RMS= 0.99925E-03 Markov E=    -405.8294066     t=   204634.4
Qu      52274 E=     -405.8293884682 steps=  329 RMS= 0.89042E-03 Markov E=    -405.8294066     t=   204635.3
Qu      52275 E=     -405.8294096280 steps=  421 RMS= 0.94652E-03 Markov E=    -405.8293885     t=   204636.7
Qu      52276 E=     -385.2155040766 steps=  798 RMS= 0.80501E-03 Markov E=    -405.8294096     t=   204640.0
Qu      52277 E=     -408.9210113370 steps=  544 RMS= 0.96371E-03 Markov E=    -405.8294096     t=   204641.9
Qu      52278 E=     -400.5990347613 steps=  474 RMS= 0.88051E-03 Markov E=    -408.9210113     t=   204671.4
Qu      52279 E=     -402.4127493350 steps=  452 RMS= 0.85886E-03 Markov E=    -408.9210113     t=   204672.8
Qu      52280 E=     -397.2857771224 steps=  525 RMS= 0.98272E-03 Markov E=    -402.4127493     t=   204674.6
Qu      52281 E=     -402.4361495842 steps=  459 RMS= 0.90042E-03 Markov E=    -402.4127493     t=   204676.1
Qu      52282 E=     -399.7756145321 steps=  503 RMS= 0.98146E-03 Markov E=    -402.4361496     t=   204677.8
Qu      52283 E=     -402.0454218641 steps=  789 RMS= 0.75732E-03 Markov E=    -402.4361496     t=   204681.0
Qu      52284 E=     -406.7037488212 steps=  503 RMS= 0.75518E-03 Markov E=    -402.0454219     t=   204682.8
Qu      52285 E=     -401.7940529549 steps=  469 RMS= 0.99202E-03 Markov E=    -406.7037488     t=   204684.3
Qu      52286 E=     -394.7862811387 steps=  359 RMS= 0.94013E-03 Markov E=    -406.7037488     t=   204685.4
Qu      52287 E=     -397.7946088714 steps=  954 RMS= 0.87537E-03 Markov E=    -406.7037488     t=   204689.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52288  did not converge
Qu      52288 E=  1740574.5699720830 steps= 8969 RMS= 0.10894E-01 Markov E=    -406.7037488     t=   204738.7
Qu      52289 E=     -401.7940332481 steps=  390 RMS= 0.86648E-03 Markov E=    -406.7037488     t=   204739.9
Qu      52290 E=     2096.6850526971 steps=  674 RMS= 0.77797E-03 Markov E=    -406.7037488     t=   204742.6
Qu      52291 E=     -398.1182941360 steps=  391 RMS= 0.98638E-03 Markov E=    -406.7037488     t=   204743.7
Qu      52292 E=     -402.0937858761 steps=  865 RMS= 0.96328E-03 Markov E=    -406.7037488     t=   204747.4
Qu      52293 E=     -402.0473541327 steps=  616 RMS= 0.62505E-03 Markov E=    -406.7037488     t=   204749.7
Qu      52294 E=     -407.7435328057 steps=  621 RMS= 0.98295E-03 Markov E=    -406.7037488     t=   204752.1
Qu      52295 E=     3260.7066438790 steps=  532 RMS= 0.97431E-03 Markov E=    -407.7435328     t=   204754.1
Qu      52296 E=     -397.7945828424 steps=  778 RMS= 0.95736E-03 Markov E=    -407.7435328     t=   204757.3
Qu      52297 E=     -395.5877998485 steps=  494 RMS= 0.97959E-03 Markov E=    -407.7435328     t=   204759.0
Qu      52298 E=     -407.7603468819 steps=  671 RMS= 0.97090E-03 Markov E=    -407.7435328     t=   204761.6
Qu      52299 E=     -407.7435456152 steps=  391 RMS= 0.98861E-03 Markov E=    -407.7603469     t=   204762.8
Qu      52300 E=     -384.4214427014 steps=  733 RMS= 0.67519E-03 Markov E=    -407.7435456     t=   204765.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      52301 E=     -397.7945578445 steps=  638 RMS= 0.91700E-03 Markov E=    -407.7435456     t=   204768.1
Qu      52302 E=     -402.1975995878 steps=  344 RMS= 0.99606E-03 Markov E=    -407.7435456     t=   204769.0
Qu      52303 E=     -407.7435450474 steps=  649 RMS= 0.91486E-03 Markov E=    -407.7435456     t=   204771.5
Qu      52304 E=     -407.7434825201 steps=  347 RMS= 0.89765E-03 Markov E=    -407.7435450     t=   204772.5
Qu      52305 E=     -395.7136777035 steps=  604 RMS= 0.99238E-03 Markov E=    -407.7434825     t=   204774.7
Qu      52306 E=     -407.7435154751 steps=  331 RMS= 0.93941E-03 Markov E=    -407.7434825     t=   204775.6
Qu      52307 E=     -388.6299331470 steps=  689 RMS= 0.85671E-03 Markov E=    -407.7435155     t=   204778.3
Qu      52308 E=     -400.9378794648 steps=  420 RMS= 0.84691E-03 Markov E=    -407.7435155     t=   204779.6
Qu      52309 E=     -397.7536986770 steps=  625 RMS= 0.74385E-03 Markov E=    -407.7435155     t=   204782.0
Qu      52310 E=     -400.9378780921 steps=  512 RMS= 0.87629E-03 Markov E=    -407.7435155     t=   204783.8
Qu      52311 E=     2970.4977867972 steps=  703 RMS= 0.99615E-03 Markov E=    -407.7435155     t=   204786.6
Qu      52312 E=     -390.4757766353 steps=  642 RMS= 0.94806E-03 Markov E=    -407.7435155     t=   204789.1
Qu      52313 E=     -395.5891955277 steps=  543 RMS= 0.92807E-03 Markov E=    -407.7435155     t=   204791.1
Qu      52314 E=     -390.6188999247 steps=  509 RMS= 0.86447E-03 Markov E=    -407.7435155     t=   204792.8
Qu      52315 E=     2102.2070176282 steps=  979 RMS= 0.64176E-03 Markov E=    -407.7435155     t=   204797.2
Qu      52316 E=     -402.0454116720 steps=  453 RMS= 0.75555E-03 Markov E=    -407.7435155     t=   204798.7
Qu      52317 E=     -399.1577606920 steps=  894 RMS= 0.95694E-03 Markov E=    -407.7435155     t=   204802.5
Qu      52318 E=     -407.7435420328 steps=  347 RMS= 0.91546E-03 Markov E=    -407.7435155     t=   204803.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52319  did not converge
Qu      52319 E=     -404.0770748016 steps=  986 RMS=  354.21     Markov E=    -407.7435420     t=   204807.9
Qu      52320 E=     -391.8768135075 steps=  861 RMS= 0.97788E-03 Markov E=    -407.7435420     t=   204811.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52321  did not converge
Qu      52321 E=     -397.5006977825 steps=  992 RMS=  2045.2     Markov E=    -407.7435420     t=   204815.8
Qu      52322 E=     -400.9378515771 steps=  395 RMS= 0.86094E-03 Markov E=    -407.7435420     t=   204817.0
Qu      52323 E=     -386.7038401525 steps=  518 RMS= 0.89570E-03 Markov E=    -407.7435420     t=   204818.8
Qu      52324 E=     3279.6477931267 steps=  935 RMS= 0.98906E-03 Markov E=    -407.7435420     t=   204822.8
Qu      52325 E=     -407.7435128153 steps=  352 RMS= 0.94338E-03 Markov E=    -407.7435420     t=   204823.8
Qu      52326 E=     -398.9452326270 steps=  588 RMS= 0.93438E-03 Markov E=    -407.7435128     t=   204826.0
Qu      52327 E=     -399.3008375052 steps=  672 RMS= 0.97316E-03 Markov E=    -407.7435128     t=   204828.6
Qu      52328 E=     3255.3252237509 steps=  476 RMS= 0.99416E-03 Markov E=    -407.7435128     t=   204830.2
Qu      52329 E=     -406.0850651229 steps=  388 RMS= 0.94902E-03 Markov E=    -407.7435128     t=   204831.4
Qu      52330 E=     -395.4397525164 steps=  445 RMS= 0.74172E-03 Markov E=    -407.7435128     t=   204832.8
Qu      52331 E=     -407.7435291918 steps=  630 RMS= 0.92975E-03 Markov E=    -407.7435128     t=   204835.2
Qu      52332 E=     -401.8164497667 steps=  477 RMS= 0.91466E-03 Markov E=    -407.7435292     t=   204836.8
Qu      52333 E=     2965.9051810313 steps=  821 RMS= 0.86250E-03 Markov E=    -407.7435292     t=   204840.2
Qu      52334 E=     -401.8165092055 steps=  509 RMS= 0.95222E-03 Markov E=    -407.7435292     t=   204842.0
Qu      52335 E=     -400.9378704044 steps=  582 RMS= 0.96438E-03 Markov E=    -407.7435292     t=   204844.2
Qu      52336 E=     -394.0324564842 steps=  684 RMS= 0.94510E-03 Markov E=    -407.7435292     t=   204846.9
Qu      52337 E=     -407.7435033341 steps=  344 RMS= 0.89444E-03 Markov E=    -407.7435292     t=   204847.8
Qu      52338 E=     -399.6490510170 steps=  532 RMS= 0.66898E-03 Markov E=    -407.7435033     t=   204849.6
Qu      52339 E=     -400.2222007407 steps=  453 RMS= 0.97928E-03 Markov E=    -407.7435033     t=   204851.1
Qu      52340 E=     3260.9807904202 steps=  493 RMS= 0.97155E-03 Markov E=    -407.7435033     t=   204852.8
Qu      52341 E=     -407.7435194444 steps=  282 RMS= 0.95847E-03 Markov E=    -407.7435033     t=   204853.5
Qu      52342 E=     -397.7946375701 steps= 1223 RMS= 0.99095E-03 Markov E=    -407.7435194     t=   204859.0
Qu      52343 E=     -397.7946199073 steps=  946 RMS= 0.88250E-03 Markov E=    -407.7435194     t=   204863.0
Qu      52344 E=     -401.8164965661 steps=  442 RMS= 0.96658E-03 Markov E=    -407.7435194     t=   204864.4
Qu      52345 E=     -401.7940489014 steps=  402 RMS= 0.80654E-03 Markov E=    -407.7435194     t=   204865.7
Qu      52346 E=     -397.7945826927 steps=  633 RMS= 0.96286E-03 Markov E=    -407.7435194     t=   204868.0
Qu      52347 E=     -405.3397321567 steps=  969 RMS= 0.98011E-03 Markov E=    -407.7435194     t=   204872.4
Qu      52348 E=     -388.8056824891 steps=  634 RMS= 0.86219E-03 Markov E=    -405.3397322     t=   204874.8
Qu      52349 E=     3278.1663982185 steps= 1240 RMS= 0.80031E-03 Markov E=    -405.3397322     t=   204880.5
Qu      52350 E=     -388.9438246037 steps=  604 RMS= 0.76719E-03 Markov E=    -405.3397322     t=   204882.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      52351 E=     -388.4849576576 steps=  829 RMS= 0.98988E-03 Markov E=    -405.3397322     t=   204886.2
Qu      52352 E=     -405.3397460316 steps=  377 RMS= 0.77056E-03 Markov E=    -405.3397322     t=   204887.3
Qu      52353 E=     -407.7435244671 steps=  353 RMS= 0.99776E-03 Markov E=    -405.3397460     t=   204888.4
Qu      52354 E=     -396.0054109866 steps=  644 RMS= 0.85464E-03 Markov E=    -407.7435245     t=   204890.8
Qu      52355 E=     -407.7434960561 steps=  328 RMS= 0.97005E-03 Markov E=    -407.7435245     t=   204891.7
Qu      52356 E=     -401.8165075944 steps=  430 RMS= 0.97823E-03 Markov E=    -407.7434961     t=   204893.0
Qu      52357 E=     -394.6434705576 steps=  981 RMS= 0.67220E-03 Markov E=    -407.7434961     t=   204897.4
Qu      52358 E=     -402.0454039897 steps=  462 RMS= 0.95259E-03 Markov E=    -407.7434961     t=   204898.9
Qu      52359 E=     -400.9378553008 steps=  447 RMS= 0.89670E-03 Markov E=    -407.7434961     t=   204900.3
Qu      52360 E=     -404.7344006073 steps=  486 RMS= 0.88954E-03 Markov E=    -407.7434961     t=   204902.0
Qu      52361 E=     -400.9378843379 steps=  512 RMS= 0.81108E-03 Markov E=    -407.7434961     t=   204903.7
Qu      52362 E=     -407.7435266116 steps=  326 RMS= 0.97835E-03 Markov E=    -407.7434961     t=   204904.6
Qu      52363 E=     -387.3364822677 steps=  526 RMS= 0.81626E-03 Markov E=    -407.7435266     t=   204906.5
Qu      52364 E=     -398.6394673668 steps=  826 RMS= 0.77606E-03 Markov E=    -407.7435266     t=   204909.9
Qu      52365 E=     -399.3631014996 steps=  394 RMS= 0.87767E-03 Markov E=    -407.7435266     t=   204911.1
Qu      52366 E=     3268.8181059418 steps=  691 RMS= 0.78113E-03 Markov E=    -407.7435266     t=   204913.8
Qu      52367 E=     -407.7435409809 steps=  363 RMS= 0.84857E-03 Markov E=    -407.7435266     t=   204914.9
Qu      52368 E=     -407.7435166597 steps=  722 RMS= 0.90808E-03 Markov E=    -407.7435410     t=   204917.8
Qu      52369 E=     -407.7435052590 steps=  299 RMS= 0.95399E-03 Markov E=    -407.7435167     t=   204918.6
Qu      52370 E=     -407.7435187613 steps=  494 RMS= 0.99819E-03 Markov E=    -407.7435053     t=   204920.3
Qu      52371 E=     -391.2197228990 steps=  763 RMS= 0.90426E-03 Markov E=    -407.7435188     t=   204923.4
Qu      52372 E=     -402.0455367385 steps=  902 RMS= 0.79837E-03 Markov E=    -407.7435188     t=   204927.3
Qu      52373 E=     -407.7703950344 steps=  768 RMS= 0.74111E-03 Markov E=    -407.7435188     t=   204930.4
Qu      52374 E=     -393.5577148455 steps=  660 RMS= 0.94395E-03 Markov E=    -407.7703950     t=   204933.0
Qu      52375 E=     -383.8964729898 steps=  762 RMS= 0.77434E-03 Markov E=    -407.7703950     t=   204936.0
Qu      52376 E=     -396.2469962265 steps=  666 RMS= 0.85691E-03 Markov E=    -407.7703950     t=   204938.6
Qu      52377 E=     -399.3631554437 steps=  413 RMS= 0.90713E-03 Markov E=    -407.7703950     t=   204939.8
Qu      52378 E=     -407.7435455875 steps=  308 RMS= 0.84130E-03 Markov E=    -407.7703950     t=   204940.7
Qu      52379 E=     -388.7737853903 steps=  720 RMS= 0.80754E-03 Markov E=    -407.7435456     t=   204943.5
Qu      52380 E=     -407.7458197037 steps=  496 RMS= 0.89010E-03 Markov E=    -407.7435456     t=   204945.1
Qu      52381 E=     -407.7435277118 steps=  622 RMS= 0.96391E-03 Markov E=    -407.7458197     t=   204947.5
Qu      52382 E=     3271.8333923104 steps=  470 RMS= 0.97644E-03 Markov E=    -407.7435277     t=   204949.0
Qu      52383 E=     -407.7435392738 steps=  458 RMS= 0.91812E-03 Markov E=    -407.7435277     t=   204950.5
Qu      52384 E=     2972.3759809111 steps=  544 RMS= 0.78485E-03 Markov E=    -407.7435393     t=   204952.4
WARNING - Quench   52385  did not converge
Qu      52385 E=  1659423.4276244070 steps=10000 RMS=  3.2782     Markov E=    -407.7435393     t=   205006.3
Qu      52386 E=     -407.7435451494 steps=  411 RMS= 0.93797E-03 Markov E=    -407.7435393     t=   205007.5
Qu      52387 E=     -407.7435493593 steps=  661 RMS= 0.86248E-03 Markov E=    -407.7435451     t=   205010.1
Qu      52388 E=     -407.7435196910 steps=  383 RMS= 0.93984E-03 Markov E=    -407.7435494     t=   205011.2
Qu      52389 E=     -395.3775720149 steps= 1048 RMS= 0.98760E-03 Markov E=    -407.7435197     t=   205015.7
Qu      52390 E=     -387.5138043174 steps=  524 RMS= 0.95999E-03 Markov E=    -407.7435197     t=   205017.5
Qu      52391 E=     -380.8042481220 steps=  838 RMS= 0.76228E-03 Markov E=    -407.7435197     t=   205020.9
Qu      52392 E=     -406.4641312769 steps=  384 RMS= 0.95905E-03 Markov E=    -407.7435197     t=   205022.0
Qu      52393 E=     -397.7946278667 steps=  780 RMS= 0.84027E-03 Markov E=    -407.7435197     t=   205025.2
Qu      52394 E=     -401.8164278544 steps=  338 RMS= 0.88955E-03 Markov E=    -407.7435197     t=   205026.2
Qu      52395 E=     -397.7946304169 steps=  988 RMS= 0.80983E-03 Markov E=    -407.7435197     t=   205030.4
Qu      52396 E=     -374.2504477290 steps=  726 RMS= 0.96542E-03 Markov E=    -407.7435197     t=   205033.2
Qu      52397 E=     -397.7944491053 steps=  701 RMS= 0.88738E-03 Markov E=    -407.7435197     t=   205036.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52398  did not converge
Qu      52398 E=   407366.4616723685 steps= 5778 RMS= 0.27232E-02 Markov E=    -407.7435197     t=   205067.7
Qu      52399 E=     -404.7506330496 steps=  719 RMS= 0.81790E-03 Markov E=    -407.7435197     t=   205070.6
Qu      52400 E=     -401.8126913959 steps=  395 RMS= 0.96156E-03 Markov E=    -407.7435197     t=   205071.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      52401 E=     -396.0054918468 steps=  624 RMS= 0.99606E-03 Markov E=    -407.7435197     t=   205074.3
Qu      52402 E=     -396.0055061193 steps=  636 RMS= 0.94385E-03 Markov E=    -407.7435197     t=   205076.7
Qu      52403 E=     -400.9378755640 steps=  403 RMS= 0.80629E-03 Markov E=    -407.7435197     t=   205077.9
Qu      52404 E=     -387.5258868684 steps=  660 RMS= 0.95162E-03 Markov E=    -407.7435197     t=   205080.5
Qu      52405 E=     -394.7503386672 steps=  509 RMS= 0.96555E-03 Markov E=    -407.7435197     t=   205082.2
Qu      52406 E=     -401.8165113478 steps=  476 RMS= 0.87958E-03 Markov E=    -407.7435197     t=   205083.8
Qu      52407 E=     -381.8613062212 steps=  665 RMS= 0.95049E-03 Markov E=    -407.7435197     t=   205086.4
Qu      52408 E=     -386.9238525862 steps=  755 RMS= 0.76769E-03 Markov E=    -407.7435197     t=   205089.4
WARNING - Quench   52409  did not converge
Qu      52409 E=  1454342.8771087990 steps=10000 RMS= 0.20735     Markov E=    -407.7435197     t=   205144.3
Qu      52410 E=     -399.6497826733 steps=  424 RMS= 0.91304E-03 Markov E=    -407.7435197     t=   205145.6
Qu      52411 E=     3307.9076477228 steps=  569 RMS= 0.97285E-03 Markov E=    -407.7435197     t=   205147.7
Qu      52412 E=     -397.8378178389 steps=  772 RMS= 0.56685E-03 Markov E=    -407.7435197     t=   205150.7
Qu      52413 E=     -384.6196588808 steps=  558 RMS= 0.98521E-03 Markov E=    -407.7435197     t=   205152.8
Qu      52414 E=     -400.2570232558 steps=  694 RMS= 0.98995E-03 Markov E=    -407.7435197     t=   205155.5
Qu      52415 E=     -407.7435190447 steps=  390 RMS= 0.94120E-03 Markov E=    -407.7435197     t=   205156.6
Qu      52416 E=     -376.3262158709 steps=  992 RMS= 0.83396E-03 Markov E=    -407.7435190     t=   205161.0
Qu      52417 E=     -407.7435422257 steps=  736 RMS= 0.81161E-03 Markov E=    -407.7435190     t=   205164.0
Qu      52418 E=     -407.8679694424 steps=  590 RMS= 0.92563E-03 Markov E=    -407.7435422     t=   205166.2
Qu      52419 E=     -407.7435451807 steps=  823 RMS= 0.76731E-03 Markov E=    -407.8679694     t=   205169.7
WARNING - Quench   52420  did not converge
Qu      52420 E=   919930.5879852193 steps=10000 RMS= 0.93591     Markov E=    -407.7435452     t=   205224.1
WARNING - Quench   52421  did not converge
Qu      52421 E=   919924.4791649266 steps=10000 RMS= 0.15755     Markov E=    -407.7435452     t=   205278.8
Qu      52422 E=     3300.8838403729 steps=  769 RMS= 0.59115E-03 Markov E=    -407.7435452     t=   205281.8
Qu      52423 E=     3273.3858399430 steps=  692 RMS= 0.80188E-03 Markov E=    -407.7435452     t=   205284.6
Qu      52424 E=     -400.9401385089 steps=  596 RMS= 0.83179E-03 Markov E=    -407.7435452     t=   205286.8
Qu      52425 E=     -407.7435276595 steps=  376 RMS= 0.90243E-03 Markov E=    -407.7435452     t=   205287.8
Qu      52426 E=     -393.5768487400 steps=  453 RMS= 0.90329E-03 Markov E=    -407.7435277     t=   205289.3
Qu      52427 E=     -396.2464894015 steps=  429 RMS= 0.89524E-03 Markov E=    -407.7435277     t=   205290.6
Qu      52428 E=     -402.8518861107 steps=  503 RMS= 0.97985E-03 Markov E=    -407.7435277     t=   205292.4
Qu      52429 E=     -400.2588803755 steps=  506 RMS= 0.99373E-03 Markov E=    -407.7435277     t=   205294.2
Qu      52430 E=     -407.7435011733 steps=  345 RMS= 0.91476E-03 Markov E=    -407.7435277     t=   205295.1
Qu      52431 E=     -392.8763292103 steps= 1166 RMS= 0.84722E-03 Markov E=    -407.7435012     t=   205300.5
Qu      52432 E=     -407.7435323319 steps=  340 RMS= 0.93922E-03 Markov E=    -407.7435012     t=   205301.4
Qu      52433 E=     -399.6497825120 steps=  594 RMS= 0.94696E-03 Markov E=    -407.7435323     t=   205303.6
Qu      52434 E=     -407.7435147674 steps=  334 RMS= 0.94981E-03 Markov E=    -407.7435323     t=   205304.6
Qu      52435 E=     -397.7664614601 steps=  621 RMS= 0.91275E-03 Markov E=    -407.7435148     t=   205306.9
Qu      52436 E=     -400.9378372696 steps=  465 RMS= 0.95445E-03 Markov E=    -407.7435148     t=   205308.4
Qu      52437 E=     -391.2026637385 steps=  675 RMS= 0.98733E-03 Markov E=    -407.7435148     t=   205311.0
Qu      52438 E=     -390.0930052024 steps=  880 RMS= 0.68450E-03 Markov E=    -407.7435148     t=   205314.6
Qu      52439 E=     -407.7444491114 steps=  410 RMS= 0.85597E-03 Markov E=    -407.7435148     t=   205315.9
Qu      52440 E=     -407.7435417436 steps=  859 RMS= 0.85571E-03 Markov E=    -407.7444491     t=   205319.6
Qu      52441 E=     -391.5437376543 steps=  851 RMS= 0.80601E-03 Markov E=    -407.7435417     t=   205323.2
Qu      52442 E=     -404.9259745956 steps=  480 RMS= 0.79361E-03 Markov E=    -407.7435417     t=   205324.7
Qu      52443 E=     -407.7293156158 steps=  456 RMS= 0.97176E-03 Markov E=    -407.7435417     t=   205326.2
Qu      52444 E=     -407.7435119587 steps=  426 RMS= 0.98891E-03 Markov E=    -407.7293156     t=   205327.5
Qu      52445 E=     -406.7037146566 steps=  414 RMS= 0.88776E-03 Markov E=    -407.7435120     t=   205328.7
Qu      52446 E=     -387.7413823944 steps=  474 RMS= 0.83330E-03 Markov E=    -406.7037147     t=   205330.3
Qu      52447 E=     -406.7037498579 steps=  436 RMS= 0.82870E-03 Markov E=    -406.7037147     t=   205331.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52448  did not converge
Qu      52448 E=     -389.2487772451 steps=  982 RMS= 0.23139E+10 Markov E=    -406.7037499     t=   205335.8
Qu      52449 E=     -393.5581635025 steps=  725 RMS= 0.45098E-03 Markov E=    -406.7037499     t=   205338.8
Qu      52450 E=     -399.3631498627 steps=  448 RMS= 0.91643E-03 Markov E=    -406.7037499     t=   205340.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      52451 E=     -391.2196454818 steps=  735 RMS= 0.76583E-03 Markov E=    -406.7037499     t=   205343.0
Qu      52452 E=     -384.0081947625 steps=  786 RMS= 0.97426E-03 Markov E=    -406.7037499     t=   205346.2
Qu      52453 E=     -397.7946202169 steps=  933 RMS= 0.94071E-03 Markov E=    -406.7037499     t=   205350.2
Qu      52454 E=     -401.7940510718 steps=  387 RMS= 0.89937E-03 Markov E=    -406.7037499     t=   205351.4
Qu      52455 E=     -406.7037476997 steps=  422 RMS= 0.95269E-03 Markov E=    -406.7037499     t=   205352.7
Qu      52456 E=     -406.7037131344 steps=  409 RMS= 0.93014E-03 Markov E=    -406.7037477     t=   205353.9
Qu      52457 E=     -398.1182764506 steps=  381 RMS= 0.87402E-03 Markov E=    -406.7037131     t=   205355.0
Qu      52458 E=     -390.5064728099 steps=  825 RMS= 0.80837E-03 Markov E=    -406.7037131     t=   205358.5
Qu      52459 E=     -387.0596246294 steps=  878 RMS= 0.92635E-03 Markov E=    -406.7037131     t=   205362.3
Qu      52460 E=     -396.2938363180 steps=  764 RMS= 0.92849E-03 Markov E=    -406.7037131     t=   205365.4
WARNING - Quench   52461  did not converge
Qu      52461 E=  1338203.0381469750 steps=10000 RMS=  6.7145     Markov E=    -406.7037131     t=   205419.1
Qu      52462 E=     -393.5577280036 steps=  662 RMS= 0.71462E-03 Markov E=    -406.7037131     t=   205421.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52463  did not converge
Qu      52463 E=   147804.8463041346 steps=  152 RMS=  5379.1     Markov E=    -406.7037131     t=   205422.5
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      52464 E=     -406.7037187299 steps=  352 RMS= 0.74004E-03 Markov E=    -406.7037131     t=   205423.5
Qu      52465 E=     -401.8165062725 steps=  430 RMS= 0.86730E-03 Markov E=    -406.7037187     t=   205424.8
Qu      52466 E=     -402.0454162597 steps=  728 RMS= 0.81634E-03 Markov E=    -406.7037187     t=   205427.8
Qu      52467 E=     -406.7036790865 steps=  362 RMS= 0.93945E-03 Markov E=    -406.7037187     t=   205428.8
Qu      52468 E=     -401.1306146095 steps=  668 RMS= 0.83438E-03 Markov E=    -406.7036791     t=   205431.4
Qu      52469 E=     -401.7940684163 steps=  828 RMS= 0.95874E-03 Markov E=    -406.7036791     t=   205434.9
Qu      52470 E=     -376.3575630343 steps=  481 RMS= 0.78975E-03 Markov E=    -406.7036791     t=   205436.5
Qu      52471 E=     -391.5026296550 steps= 1055 RMS= 0.72431E-03 Markov E=    -406.7036791     t=   205441.1
Qu      52472 E=     -400.9378307773 steps=  350 RMS= 0.98489E-03 Markov E=    -406.7036791     t=   205442.0
Qu      52473 E=     -407.7435233009 steps=  487 RMS= 0.99047E-03 Markov E=    -406.7036791     t=   205443.7
Qu      52474 E=     -396.0054207695 steps=  526 RMS= 0.99758E-03 Markov E=    -407.7435233     t=   205445.5
Qu      52475 E=     -400.9480318725 steps=  778 RMS= 0.91179E-03 Markov E=    -407.7435233     t=   205448.7
Qu      52476 E=     -397.6711654724 steps=  697 RMS= 0.69518E-03 Markov E=    -407.7435233     t=   205451.4
Qu      52477 E=     -392.6135054426 steps=  612 RMS= 0.74875E-03 Markov E=    -407.7435233     t=   205453.7
Qu      52478 E=     -407.7435483841 steps=  405 RMS= 0.73706E-03 Markov E=    -407.7435233     t=   205454.9
Qu      52479 E=     -407.7435291953 steps=  332 RMS= 0.98280E-03 Markov E=    -407.7435484     t=   205455.8
Qu      52480 E=     -392.6527953181 steps=  571 RMS= 0.94765E-03 Markov E=    -407.7435292     t=   205457.9
WARNING - Quench   52481  did not converge
Qu      52481 E=   971352.1628986745 steps=10000 RMS= 0.22379     Markov E=    -407.7435292     t=   205512.6
Qu      52482 E=     -379.8338140668 steps=  782 RMS= 0.81735E-03 Markov E=    -407.7435292     t=   205515.7
Qu      52483 E=     -407.8730936717 steps=  888 RMS= 0.78199E-03 Markov E=    -407.7435292     t=   205519.5
Qu      52484 E=     -401.7940292887 steps=  398 RMS= 0.98245E-03 Markov E=    -407.8730937     t=   205520.7
Qu      52485 E=     -392.7990817371 steps=  639 RMS= 0.58438E-03 Markov E=    -407.8730937     t=   205523.1
Qu      52486 E=     -395.5649943020 steps=  627 RMS= 0.77596E-03 Markov E=    -407.8730937     t=   205525.5
Qu      52487 E=     -401.8164902052 steps=  409 RMS= 0.80638E-03 Markov E=    -407.8730937     t=   205526.7
Qu      52488 E=     -395.5330562363 steps=  405 RMS= 0.74537E-03 Markov E=    -407.8730937     t=   205527.9
Qu      52489 E=     -407.7435466992 steps=  384 RMS= 0.76139E-03 Markov E=    -407.8730937     t=   205529.0
Qu      52490 E=     -395.5877740372 steps=  469 RMS= 0.76268E-03 Markov E=    -407.7435467     t=   205530.6
Qu      52491 E=     -407.7435076311 steps=  330 RMS= 0.97519E-03 Markov E=    -407.7435467     t=   205531.5
Qu      52492 E=     -407.7435435678 steps=  582 RMS= 0.86705E-03 Markov E=    -407.7435076     t=   205533.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52493  did not converge
Qu      52493 E=   418579.8376768819 steps= 7162 RMS= 0.87346E-02 Markov E=    -407.7435436     t=   205572.4
Qu      52494 E=     -397.7945799963 steps=  484 RMS= 0.64688E-03 Markov E=    -407.7435436     t=   205574.0
Qu      52495 E=     -401.8165084878 steps=  387 RMS= 0.97846E-03 Markov E=    -407.7435436     t=   205575.1
Qu      52496 E=     -407.7435499514 steps=  348 RMS= 0.88866E-03 Markov E=    -407.7435436     t=   205576.1
WARNING - Quench   52497  did not converge
Qu      52497 E=  1821949.3047722630 steps=10000 RMS= 0.56146     Markov E=    -407.7435500     t=   205630.4
Qu      52498 E=     -396.1223258135 steps=  705 RMS= 0.97411E-03 Markov E=    -407.7435500     t=   205633.2
Qu      52499 E=     -399.0233884968 steps=  409 RMS= 0.75263E-03 Markov E=    -407.7435500     t=   205634.4
Qu      52500 E=     -387.4155196878 steps=  777 RMS= 0.95536E-03 Markov E=    -407.7435500     t=   205637.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      52501 E=     -397.7944217089 steps=  465 RMS= 0.95794E-03 Markov E=    -407.7435500     t=   205639.1
Qu      52502 E=     -407.7435279469 steps=  342 RMS= 0.97480E-03 Markov E=    -407.7435500     t=   205640.1
Qu      52503 E=     -391.2197494887 steps=  818 RMS= 0.53882E-03 Markov E=    -407.7435279     t=   205643.5
Qu      52504 E=     -407.7435260911 steps=  326 RMS= 0.88972E-03 Markov E=    -407.7435279     t=   205644.4
Qu      52505 E=     -402.0454639566 steps=  815 RMS= 0.93829E-03 Markov E=    -407.7435261     t=   205647.8
Qu      52506 E=     -401.8164806483 steps=  319 RMS= 0.89403E-03 Markov E=    -407.7435261     t=   205648.6
Qu      52507 E=     -407.7435449307 steps=  335 RMS= 0.87076E-03 Markov E=    -407.7435261     t=   205649.6
Qu      52508 E=     -397.2029262135 steps=  492 RMS= 0.96533E-03 Markov E=    -407.7435449     t=   205651.2
Qu      52509 E=     -407.7435270792 steps=  394 RMS= 0.97749E-03 Markov E=    -407.7435449     t=   205652.4
Qu      52510 E=     -407.7435345198 steps=  351 RMS= 0.87605E-03 Markov E=    -407.7435271     t=   205653.4
Qu      52511 E=     -392.8141971637 steps=  745 RMS= 0.85007E-03 Markov E=    -407.7435345     t=   205656.4
Qu      52512 E=     -396.0056886484 steps=  644 RMS= 0.98370E-03 Markov E=    -407.7435345     t=   205658.8
Qu      52513 E=     -401.8165026207 steps=  394 RMS= 0.95291E-03 Markov E=    -407.7435345     t=   205660.0
Qu      52514 E=     -402.8836489533 steps=  390 RMS= 0.90059E-03 Markov E=    -407.7435345     t=   205661.1
Qu      52515 E=     -400.2222287180 steps=  403 RMS= 0.88853E-03 Markov E=    -407.7435345     t=   205662.3
Qu      52516 E=     -407.7435143768 steps=  294 RMS= 0.88604E-03 Markov E=    -407.7435345     t=   205663.0
Qu      52517 E=     -399.3631043297 steps=  353 RMS= 0.89523E-03 Markov E=    -407.7435144     t=   205664.0
Qu      52518 E=     3284.1683587457 steps=  773 RMS= 0.74886E-03 Markov E=    -407.7435144     t=   205667.0
Qu      52519 E=     -395.5788832070 steps=  781 RMS= 0.67502E-03 Markov E=    -407.7435144     t=   205670.2
Qu      52520 E=     -387.7226002203 steps=  505 RMS= 0.93559E-03 Markov E=    -407.7435144     t=   205671.9
Qu      52521 E=     -389.3866035423 steps=  690 RMS= 0.91843E-03 Markov E=    -407.7435144     t=   205674.6
Qu      52522 E=     -407.7435333016 steps=  691 RMS= 0.91934E-03 Markov E=    -407.7435144     t=   205677.4
Qu      52523 E=     -407.7435317332 steps=  365 RMS= 0.93379E-03 Markov E=    -407.7435333     t=   205678.4
Qu      52524 E=     -407.7435443927 steps=  521 RMS= 0.98295E-03 Markov E=    -407.7435317     t=   205680.2
Qu      52525 E=   148938.1483277068 steps= 3601 RMS= 0.95253E-03 Markov E=    -407.7435444     t=   205699.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52526  did not converge
Qu      52526 E=   971354.3873846369 steps= 9131 RMS= 0.10844E-01 Markov E=    -407.7435444     t=   205748.0
Qu      52527 E=     -402.0454504140 steps=  631 RMS= 0.87716E-03 Markov E=    -407.7435444     t=   205750.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52528  did not converge
Qu      52528 E=   418579.8376486067 steps= 7853 RMS= 0.38213E-02 Markov E=    -407.7435444     t=   205793.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52529  did not converge
Qu      52529 E=   564367.0532740523 steps= 6410 RMS= 0.37698E-02 Markov E=    -407.7435444     t=   205828.0
Qu      52530 E=     -397.7946136008 steps=  916 RMS= 0.80702E-03 Markov E=    -407.7435444     t=   205831.8
Qu      52531 E=     -400.8963788474 steps=  492 RMS= 0.97427E-03 Markov E=    -407.7435444     t=   205833.6
Qu      52532 E=     -404.8724220449 steps=  908 RMS= 0.85693E-03 Markov E=    -407.7435444     t=   205837.5
Qu      52533 E=     -395.1133996149 steps=  726 RMS= 0.75002E-03 Markov E=    -407.7435444     t=   205840.4
Qu      52534 E=   147627.4058965449 steps= 4220 RMS= 0.93822E-03 Markov E=    -407.7435444     t=   205863.0
Qu      52535 E=     -399.0096654899 steps=  464 RMS= 0.70940E-03 Markov E=    -407.7435444     t=   205864.5
Qu      52536 E=     -399.3631018100 steps=  418 RMS= 0.94778E-03 Markov E=    -407.7435444     t=   205865.8
Qu      52537 E=     -401.8164909176 steps=  375 RMS= 0.96436E-03 Markov E=    -407.7435444     t=   205866.9
Qu      52538 E=     -401.7940648374 steps=  409 RMS= 0.77317E-03 Markov E=    -407.7435444     t=   205868.1
Qu      52539 E=     -383.6193536229 steps=  821 RMS= 0.95643E-03 Markov E=    -407.7435444     t=   205871.4
Qu      52540 E=     -386.3453135094 steps=  784 RMS= 0.61512E-03 Markov E=    -407.7435444     t=   205874.6
Qu      52541 E=     -407.7435512699 steps=  454 RMS= 0.82764E-03 Markov E=    -407.7435444     t=   205876.1
Qu      52542 E=     -407.7435555845 steps=  690 RMS= 0.93258E-03 Markov E=    -407.7435513     t=   205878.9
Qu      52543 E=     -397.7945510285 steps=  549 RMS= 0.90008E-03 Markov E=    -407.7435556     t=   205880.8
Qu      52544 E=     -403.6896800115 steps=  388 RMS= 0.84088E-03 Markov E=    -407.7435556     t=   205882.0
Qu      52545 E=     -397.7664251548 steps=  693 RMS= 0.83506E-03 Markov E=    -407.7435556     t=   205884.7
Qu      52546 E=     -397.7946165051 steps=  666 RMS= 0.79153E-03 Markov E=    -407.7435556     t=   205887.3
Qu      52547 E=     -399.3205109711 steps=  381 RMS= 0.88663E-03 Markov E=    -407.7435556     t=   205888.4
Qu      52548 E=   147635.4781270726 steps= 3880 RMS= 0.94984E-03 Markov E=    -407.7435556     t=   205908.9
Qu      52549 E=     -398.2596077360 steps=  486 RMS= 0.81513E-03 Markov E=    -407.7435556     t=   205910.5
Qu      52550 E=     -407.7435357637 steps=  417 RMS= 0.97592E-03 Markov E=    -407.7435556     t=   205911.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      52551 E=     -407.7435292515 steps=  359 RMS= 0.97418E-03 Markov E=    -407.7435358     t=   205912.8
Qu      52552 E=     -401.7940449922 steps=  365 RMS= 0.96831E-03 Markov E=    -407.7435293     t=   205913.8
Qu      52553 E=     -402.3254217977 steps=  536 RMS= 0.82744E-03 Markov E=    -407.7435293     t=   205915.7
Qu      52554 E=     -399.3007430272 steps=  474 RMS= 0.95658E-03 Markov E=    -402.3254218     t=   205917.3
Qu      52555 E=     -391.2929240313 steps=  642 RMS= 0.88410E-03 Markov E=    -402.3254218     t=   205919.8
Qu      52556 E=     -398.3253659239 steps=  718 RMS= 0.92234E-03 Markov E=    -402.3254218     t=   205922.6
Qu      52557 E=     -390.3869041873 steps=  938 RMS= 0.85097E-03 Markov E=    -398.3253659     t=   205926.6
Qu      52558 E=     -398.3417038604 steps=  575 RMS= 0.91760E-03 Markov E=    -398.3253659     t=   205928.6
Qu      52559 E=     -393.7962591556 steps=  729 RMS= 0.92486E-03 Markov E=    -398.3417039     t=   205931.5
Qu      52560 E=     3262.9874808629 steps=  756 RMS= 0.88204E-03 Markov E=    -398.3417039     t=   205934.6
Qu      52561 E=     -399.3007980068 steps=  553 RMS= 0.85687E-03 Markov E=    -398.3417039     t=   205936.6
Qu      52562 E=     -399.2042461501 steps=  516 RMS= 0.86479E-03 Markov E=    -399.3007980     t=   205938.3
Qu      52563 E=     -402.0680218414 steps=  652 RMS= 0.93152E-03 Markov E=    -399.2042462     t=   205940.9
Qu      52564 E=     -393.7072531731 steps=  550 RMS= 0.98240E-03 Markov E=    -402.0680218     t=   205942.9
Qu      52565 E=     -408.9596055205 steps=  540 RMS= 0.89655E-03 Markov E=    -402.0680218     t=   205944.8
Qu      52566 E=     -392.7401968002 steps=  758 RMS= 0.84315E-03 Markov E=    -408.9596055     t=   205948.0
Qu      52567 E=     -400.6463471831 steps=  605 RMS= 0.92266E-03 Markov E=    -408.9596055     t=   205950.3
Qu      52568 E=     -400.7294561800 steps=  437 RMS= 0.92443E-03 Markov E=    -408.9596055     t=   205951.6
Qu      52569 E=     -408.9596068637 steps=  318 RMS= 0.86187E-03 Markov E=    -408.9596055     t=   205952.5
Qu      52570 E=     -408.9595875372 steps=  750 RMS= 0.78927E-03 Markov E=    -408.9596069     t=   205955.6
Qu      52571 E=     -402.3253932238 steps=  367 RMS= 0.98999E-03 Markov E=    -408.9595875     t=   205956.7
Qu      52572 E=     -402.0679960806 steps=  414 RMS= 0.96330E-03 Markov E=    -408.9595875     t=   205957.9
Qu      52573 E=   145877.0156084893 steps= 5148 RMS= 0.89254E-03 Markov E=    -408.9595875     t=   205984.5
Qu      52574 E=     -408.1238414093 steps=  491 RMS= 0.91159E-03 Markov E=    -408.9595875     t=   205986.2
Qu      52575 E=     -399.0155456623 steps=  553 RMS= 0.95214E-03 Markov E=    -408.9595875     t=   205988.2
Qu      52576 E=     -408.9596143187 steps=  396 RMS= 0.83952E-03 Markov E=    -408.9595875     t=   205989.3
Qu      52577 E=     -382.9061537435 steps=  824 RMS= 0.94873E-03 Markov E=    -408.9596143     t=   205992.8
Qu      52578 E=     -408.9595939958 steps=  309 RMS= 0.81822E-03 Markov E=    -408.9596143     t=   205993.6
Qu      52579 E=     -396.0213535441 steps=  669 RMS= 0.88707E-03 Markov E=    -408.9595940     t=   205996.2
Qu      52580 E=     -408.9596062348 steps=  436 RMS= 0.98642E-03 Markov E=    -408.9595940     t=   205997.6
Qu      52581 E=     -393.5597841822 steps=  675 RMS= 0.90003E-03 Markov E=    -408.9596062     t=   206000.3
Qu      52582 E=     -408.9596175595 steps=  390 RMS= 0.90335E-03 Markov E=    -408.9596062     t=   206001.4
Qu      52583 E=     -403.0724164125 steps=  454 RMS= 0.88848E-03 Markov E=    -408.9596176     t=   206002.9
Qu      52584 E=     -400.7294645769 steps=  452 RMS= 0.89180E-03 Markov E=    -408.9596176     t=   206004.4
Qu      52585 E=     -401.5422497532 steps= 1217 RMS= 0.75861E-03 Markov E=    -408.9596176     t=   206009.8
Qu      52586 E=     -404.1268088399 steps=  467 RMS= 0.87191E-03 Markov E=    -408.9596176     t=   206011.3
Qu      52587 E=     -400.7293469335 steps=  446 RMS= 0.91162E-03 Markov E=    -408.9596176     t=   206012.7
Qu      52588 E=     -398.2493654472 steps=  555 RMS= 0.96853E-03 Markov E=    -408.9596176     t=   206014.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52589  did not converge
Qu      52589 E=   418572.1826119744 steps= 4708 RMS= 0.49765E-02 Markov E=    -408.9596176     t=   206040.1
Qu      52590 E=     -398.6263046557 steps=  746 RMS= 0.93787E-03 Markov E=    -408.9596176     t=   206043.1
Qu      52591 E=     -408.9595788723 steps=  301 RMS= 0.82200E-03 Markov E=    -408.9596176     t=   206043.9
Qu      52592 E=     -398.5673419232 steps=  691 RMS= 0.96765E-03 Markov E=    -408.9595789     t=   206046.7
Qu      52593 E=     -394.5499051586 steps=  692 RMS= 0.95693E-03 Markov E=    -408.9595789     t=   206049.4
Qu      52594 E=     -404.1270226313 steps=  878 RMS= 0.86544E-03 Markov E=    -408.9595789     t=   206053.2
Qu      52595 E=     -397.0458684813 steps=  746 RMS= 0.96331E-03 Markov E=    -408.9595789     t=   206056.3
Qu      52596 E=     -403.0724173507 steps=  431 RMS= 0.90071E-03 Markov E=    -408.9595789     t=   206057.6
Qu      52597 E=     -389.2484797528 steps=  725 RMS= 0.93265E-03 Markov E=    -408.9595789     t=   206060.6
Qu      52598 E=     -408.9595676255 steps=  370 RMS= 0.86509E-03 Markov E=    -408.9595789     t=   206061.7
Qu      52599 E=     -398.5683246974 steps=  586 RMS= 0.83802E-03 Markov E=    -408.9595676     t=   206063.8
Qu      52600 E=     2958.2117187244 steps=  424 RMS= 0.95227E-03 Markov E=    -408.9595676     t=   206065.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      52601 E=     -398.2990540041 steps=  755 RMS= 0.97929E-03 Markov E=    -408.9595676     t=   206068.3
Qu      52602 E=     -408.9596141412 steps=  373 RMS= 0.88912E-03 Markov E=    -408.9595676     t=   206069.4
Qu      52603 E=     -402.0405437592 steps=  476 RMS= 0.88769E-03 Markov E=    -408.9596141     t=   206071.0
Qu      52604 E=     -402.3254110154 steps=  433 RMS= 0.83840E-03 Markov E=    -408.9596141     t=   206072.3
Qu      52605 E=     -403.8449194721 steps=  388 RMS= 0.74074E-03 Markov E=    -408.9596141     t=   206073.5
Qu      52606 E=     -408.9596081266 steps=  576 RMS= 0.78828E-03 Markov E=    -408.9596141     t=   206075.6
Qu      52607 E=     -408.9596124352 steps=  334 RMS= 0.80699E-03 Markov E=    -408.9596081     t=   206076.5
Qu      52608 E=     -402.3253586732 steps=  638 RMS= 0.98432E-03 Markov E=    -408.9596124     t=   206079.0
Qu      52609 E=     -404.1268273063 steps=  604 RMS= 0.67292E-03 Markov E=    -408.9596124     t=   206081.2
Qu      52610 E=     3266.0525493406 steps=  973 RMS= 0.76605E-03 Markov E=    -408.9596124     t=   206085.4
Qu      52611 E=     -408.9595533991 steps=  700 RMS= 0.97728E-03 Markov E=    -408.9596124     t=   206088.2
Qu      52612 E=     -408.5419272525 steps=  394 RMS= 0.68318E-03 Markov E=    -408.9595534     t=   206089.4
Qu      52613 E=     -408.5419053674 steps=  331 RMS= 0.99067E-03 Markov E=    -408.5419273     t=   206090.3
Qu      52614 E=     -408.5419028167 steps=  356 RMS= 0.81517E-03 Markov E=    -408.5419054     t=   206091.3
Qu      52615 E=     -405.9645691382 steps=  566 RMS= 0.81391E-03 Markov E=    -408.5419028     t=   206093.3
Qu      52616 E=     -402.4333302052 steps=  494 RMS= 0.95961E-03 Markov E=    -408.5419028     t=   206095.0
WARNING - Quench   52617  did not converge
Qu      52617 E= 20370193.3509045500 steps=10000 RMS=  92.856     Markov E=    -408.5419028     t=   206151.4
Qu      52618 E=     3253.7817312378 steps=  458 RMS= 0.96842E-03 Markov E=    -408.5419028     t=   206152.9
Qu      52619 E=     -408.5421397674 steps=  738 RMS= 0.88163E-03 Markov E=    -408.5419028     t=   206155.9
Qu      52620 E=     -399.7482576671 steps= 1030 RMS= 0.95403E-03 Markov E=    -408.5421398     t=   206160.4
Qu      52621 E=     -398.4393344370 steps=  865 RMS= 0.83652E-03 Markov E=    -408.5421398     t=   206164.0
Qu      52622 E=     -398.1603917894 steps=  768 RMS= 0.80015E-03 Markov E=    -408.5421398     t=   206167.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52623  did not converge
Qu      52623 E=   564364.1958092370 steps= 7310 RMS= 0.80129E-02 Markov E=    -408.5421398     t=   206207.3
Qu      52624 E=     -400.4087484477 steps=  838 RMS= 0.98583E-03 Markov E=    -408.5421398     t=   206210.8
Qu      52625 E=     -408.5434124542 steps=  619 RMS= 0.94704E-03 Markov E=    -408.5421398     t=   206213.1
Qu      52626 E=     -403.8223786192 steps=  462 RMS= 0.88786E-03 Markov E=    -408.5434125     t=   206214.6
Qu      52627 E=     -400.3767605105 steps=  393 RMS= 0.92541E-03 Markov E=    -408.5434125     t=   206215.8
Qu      52628 E=     -399.6941146278 steps=  549 RMS= 0.88718E-03 Markov E=    -408.5434125     t=   206217.8
Qu      52629 E=     3266.5058338009 steps=  603 RMS= 0.80869E-03 Markov E=    -408.5434125     t=   206220.1
Qu      52630 E=     -401.7581827413 steps=  418 RMS= 0.97778E-03 Markov E=    -408.5434125     t=   206221.3
Qu      52631 E=     -395.7680179087 steps=  738 RMS= 0.86022E-03 Markov E=    -408.5434125     t=   206224.3
Qu      52632 E=     -408.5419813406 steps=  356 RMS= 0.74178E-03 Markov E=    -408.5434125     t=   206225.4
Qu      52633 E=     -400.4090408784 steps=  657 RMS= 0.85857E-03 Markov E=    -408.5419813     t=   206227.9
Qu      52634 E=     -389.9693511420 steps=  607 RMS= 0.82905E-03 Markov E=    -408.5419813     t=   206230.2
Qu      52635 E=     -390.9542196301 steps=  629 RMS= 0.87602E-03 Markov E=    -408.5419813     t=   206232.5
Qu      52636 E=     -391.8010883263 steps=  828 RMS= 0.86461E-03 Markov E=    -408.5419813     t=   206235.9
Qu      52637 E=     -408.5419256174 steps=  398 RMS= 0.95157E-03 Markov E=    -408.5419813     t=   206237.1
Qu      52638 E=     -402.4331185418 steps=  439 RMS= 0.77915E-03 Markov E=    -408.5419256     t=   206238.5
Qu      52639 E=     -396.1442583715 steps=  797 RMS= 0.60948E-03 Markov E=    -408.5419256     t=   206241.7
WARNING - Quench   52640  did not converge
Qu      52640 E=   419324.3150958802 steps=10000 RMS= 0.50154E-01 Markov E=    -408.5419256     t=   206296.6
Qu      52641 E=     -399.1512204393 steps=  569 RMS= 0.79789E-03 Markov E=    -408.5419256     t=   206298.7
Qu      52642 E=     -408.5418951416 steps=  299 RMS= 0.94354E-03 Markov E=    -408.5419256     t=   206299.4
Qu      52643 E=     -408.5419330848 steps=  330 RMS= 0.69805E-03 Markov E=    -408.5418951     t=   206300.3
Qu      52644 E=     -408.5419068229 steps=  318 RMS= 0.95847E-03 Markov E=    -408.5419331     t=   206301.2
Qu      52645 E=     -402.0875256629 steps=  511 RMS= 0.98076E-03 Markov E=    -408.5419068     t=   206303.0
Qu      52646 E=     -398.4264388419 steps=  572 RMS= 0.96543E-03 Markov E=    -408.5419068     t=   206305.1
Qu      52647 E=     -391.8925729225 steps=  892 RMS= 0.67389E-03 Markov E=    -408.5419068     t=   206308.9
Qu      52648 E=     -398.4474146477 steps=  650 RMS= 0.65401E-03 Markov E=    -408.5419068     t=   206311.3
Qu      52649 E=     -400.1272591854 steps=  557 RMS= 0.97707E-03 Markov E=    -408.5419068     t=   206313.4
Qu      52650 E=     -408.1876458726 steps=  524 RMS= 0.85655E-03 Markov E=    -408.5419068     t=   206315.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      52651 E=     -402.7541795692 steps=  371 RMS= 0.90699E-03 Markov E=    -408.5419068     t=   206316.3
Qu      52652 E=     -400.3767932680 steps=  396 RMS= 0.98024E-03 Markov E=    -408.5419068     t=   206317.5
Qu      52653 E=     -397.6246085769 steps=  436 RMS= 0.89426E-03 Markov E=    -408.5419068     t=   206318.8
Qu      52654 E=     -408.5419177941 steps=  400 RMS= 0.92355E-03 Markov E=    -408.5419068     t=   206320.0
Qu      52655 E=     -402.4333297685 steps=  534 RMS= 0.96167E-03 Markov E=    -408.5419178     t=   206321.9
Qu      52656 E=     -408.5419082385 steps=  393 RMS= 0.91363E-03 Markov E=    -408.5419178     t=   206323.1
Qu      52657 E=     -408.5419246921 steps=  693 RMS= 0.79103E-03 Markov E=    -408.5419082     t=   206325.8
Qu      52658 E=     -402.4331043968 steps=  484 RMS= 0.74872E-03 Markov E=    -408.5419247     t=   206327.5
Qu      52659 E=     -399.1512145276 steps=  656 RMS= 0.91330E-03 Markov E=    -408.5419247     t=   206329.9
Qu      52660 E=     -398.4264149725 steps=  629 RMS= 0.93250E-03 Markov E=    -408.5419247     t=   206332.3
Qu      52661 E=     -385.0405708454 steps=  883 RMS= 0.81547E-03 Markov E=    -408.5419247     t=   206336.0
Qu      52662 E=     -394.4542419264 steps=  829 RMS= 0.60118E-03 Markov E=    -408.5419247     t=   206339.3
Qu      52663 E=     -391.8070423525 steps=  779 RMS= 0.81750E-03 Markov E=    -408.5419247     t=   206342.5
Qu      52664 E=     -400.3767245592 steps=  441 RMS= 0.96347E-03 Markov E=    -408.5419247     t=   206343.9
Qu      52665 E=     -408.5418700299 steps=  324 RMS= 0.95913E-03 Markov E=    -408.5419247     t=   206344.8
Qu      52666 E=     -399.1511820038 steps=  652 RMS= 0.98564E-03 Markov E=    -408.5418700     t=   206347.3
Qu      52667 E=     -398.9098776538 steps=  551 RMS= 0.80626E-03 Markov E=    -408.5418700     t=   206349.2
Qu      52668 E=     -402.7541986062 steps=  439 RMS= 0.92164E-03 Markov E=    -408.5418700     t=   206350.6
Qu      52669 E=     -393.0325468258 steps= 1006 RMS= 0.78144E-03 Markov E=    -408.5418700     t=   206355.0
Qu      52670 E=     -408.5419120326 steps=  326 RMS= 0.91036E-03 Markov E=    -408.5418700     t=   206355.9
Qu      52671 E=     -408.5419175804 steps=  319 RMS= 0.89477E-03 Markov E=    -408.5419120     t=   206356.8
Qu      52672 E=     -402.7541901294 steps=  465 RMS= 0.95181E-03 Markov E=    -408.5419176     t=   206358.3
Qu      52673 E=     -402.4330762170 steps=  637 RMS= 0.86146E-03 Markov E=    -408.5419176     t=   206360.7
Qu      52674 E=     -402.4331110571 steps=  357 RMS= 0.79036E-03 Markov E=    -408.5419176     t=   206361.7
Qu      52675 E=     -408.5419282732 steps=  331 RMS= 0.99508E-03 Markov E=    -408.5419176     t=   206362.6
Qu      52676 E=     -402.7542028412 steps=  474 RMS= 0.94484E-03 Markov E=    -408.5419283     t=   206364.2
Qu      52677 E=     -408.4607197069 steps=  491 RMS= 0.76929E-03 Markov E=    -408.5419283     t=   206365.8
Qu      52678 E=     -408.6504464059 steps=  498 RMS= 0.99423E-03 Markov E=    -408.4607197     t=   206367.5
Qu      52679 E=     -402.0187364488 steps=  595 RMS= 0.81302E-03 Markov E=    -408.6504464     t=   206369.8
Qu      52680 E=     -395.5227539011 steps=  620 RMS= 0.84244E-03 Markov E=    -408.6504464     t=   206372.1
Qu      52681 E=     -406.2173051693 steps=  644 RMS= 0.88311E-03 Markov E=    -408.6504464     t=   206374.6
Qu      52682 E=     -399.4272407605 steps=  526 RMS= 0.70500E-03 Markov E=    -408.6504464     t=   206376.5
Qu      52683 E=     -399.4272765370 steps=  486 RMS= 0.88435E-03 Markov E=    -408.6504464     t=   206378.1
WARNING - Quench   52684  did not converge
Qu      52684 E=   419325.8825647533 steps=10000 RMS=  2.0426     Markov E=    -408.6504464     t=   206432.7
Qu      52685 E=     -408.4606234223 steps=  424 RMS= 0.89377E-03 Markov E=    -408.6504464     t=   206434.0
Qu      52686 E=     -395.1996169046 steps=  903 RMS= 0.93423E-03 Markov E=    -408.4606234     t=   206437.8
Qu      52687 E=     -409.8681029658 steps=  552 RMS= 0.87919E-03 Markov E=    -408.4606234     t=   206439.8
Qu      52688 E=     -392.4989272896 steps=  549 RMS= 0.98780E-03 Markov E=    -409.8681030     t=   206441.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52689  did not converge
Qu      52689 E=   563058.5877682599 steps= 6340 RMS= 0.36532E-02 Markov E=    -409.8681030     t=   206476.4
Qu      52690 E=     -396.2983942028 steps=  880 RMS= 0.73540E-03 Markov E=    -409.8681030     t=   206480.2
Qu      52691 E=     -382.1260897510 steps=  690 RMS= 0.61555E-03 Markov E=    -409.8681030     t=   206483.0
Qu      52692 E=     -406.2127194587 steps=  434 RMS= 0.83219E-03 Markov E=    -409.8681030     t=   206484.3
Qu      52693 E=     -398.3739831032 steps=  379 RMS= 0.94426E-03 Markov E=    -409.8681030     t=   206485.4
Qu      52694 E=     2104.4249994359 steps=  503 RMS= 0.94871E-03 Markov E=    -409.8681030     t=   206487.1
Qu      52695 E=     -406.3420203429 steps=  501 RMS= 0.82442E-03 Markov E=    -409.8681030     t=   206488.9
Qu      52696 E=     -403.9766746664 steps=  425 RMS= 0.96198E-03 Markov E=    -409.8681030     t=   206490.2
Qu      52697 E=     -406.2126787101 steps=  426 RMS= 0.92197E-03 Markov E=    -409.8681030     t=   206491.6
Qu      52698 E=     -401.1215685953 steps=  505 RMS= 0.90748E-03 Markov E=    -409.8681030     t=   206493.3
Qu      52699 E=     -409.8681085372 steps=  387 RMS= 0.87721E-03 Markov E=    -409.8681030     t=   206494.5
Qu      52700 E=     -406.3420336946 steps=  537 RMS= 0.87133E-03 Markov E=    -409.8681085     t=   206496.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      52701 E=     -406.0123633947 steps=  390 RMS= 0.97817E-03 Markov E=    -409.8681085     t=   206497.6
Qu      52702 E=     -402.4642950350 steps=  745 RMS= 0.83350E-03 Markov E=    -409.8681085     t=   206500.7
Qu      52703 E=     -406.3420317362 steps=  473 RMS= 0.95025E-03 Markov E=    -409.8681085     t=   206502.2
Qu      52704 E=     -406.3420128853 steps=  351 RMS= 0.89938E-03 Markov E=    -406.3420317     t=   206503.2
Qu      52705 E=     -406.2126795936 steps=  406 RMS= 0.81289E-03 Markov E=    -406.3420129     t=   206504.5
Qu      52706 E=     -406.2200422863 steps=  609 RMS= 0.76287E-03 Markov E=    -406.2126796     t=   206506.8
Qu      52707 E=     -406.2127008555 steps=  306 RMS= 0.85008E-03 Markov E=    -406.2200423     t=   206507.6
Qu      52708 E=     -406.2127061654 steps=  377 RMS= 0.86184E-03 Markov E=    -406.2127009     t=   206508.7
Qu      52709 E=     -406.2127115617 steps=  433 RMS= 0.97145E-03 Markov E=    -406.2127062     t=   206510.1
Qu      52710 E=     -406.2126814023 steps=  451 RMS= 0.97523E-03 Markov E=    -406.2127116     t=   206511.5
Qu      52711 E=     -409.8680999837 steps=  452 RMS= 0.77475E-03 Markov E=    -406.2126814     t=   206513.0
Qu      52712 E=     -409.8681073866 steps=  434 RMS= 0.78200E-03 Markov E=    -409.8681000     t=   206514.4
Qu      52713 E=     -397.2135936176 steps=  496 RMS= 0.99599E-03 Markov E=    -409.8681074     t=   206516.1
Qu      52714 E=     -409.8680939870 steps=  402 RMS= 0.96711E-03 Markov E=    -409.8681074     t=   206517.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52715  did not converge
Qu      52715 E=   418581.2458948757 steps= 6829 RMS= 0.11807E-02 Markov E=    -409.8680940     t=   206555.0
Qu      52716 E=     -406.0123525049 steps=  388 RMS= 0.96601E-03 Markov E=    -409.8680940     t=   206556.2
Qu      52717 E=     -396.5024543322 steps=  669 RMS= 0.87840E-03 Markov E=    -409.8680940     t=   206558.8
Qu      52718 E=     -406.2127081663 steps=  370 RMS= 0.95207E-03 Markov E=    -409.8680940     t=   206559.9
Qu      52719 E=     -409.8681054979 steps=  316 RMS= 0.91247E-03 Markov E=    -409.8680940     t=   206560.8
Qu      52720 E=     -393.8834078063 steps=  585 RMS= 0.70919E-03 Markov E=    -409.8681055     t=   206562.9
Qu      52721 E=     -409.8681137194 steps=  445 RMS= 0.96777E-03 Markov E=    -409.8681055     t=   206564.3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52722  did not converge
Qu      52722 E=   563066.2122420347 steps= 5184 RMS= 0.12906E-01 Markov E=    -409.8681137     t=   206592.2
Qu      52723 E=     -406.2126930982 steps=  445 RMS= 0.90508E-03 Markov E=    -409.8681137     t=   206593.6
Qu      52724 E=     -400.3334684994 steps=  401 RMS= 0.94182E-03 Markov E=    -409.8681137     t=   206594.8
Qu      52725 E=     -395.4742832510 steps=  698 RMS= 0.79836E-03 Markov E=    -409.8681137     t=   206597.5
Qu      52726 E=     -409.8680929967 steps=  339 RMS= 0.93851E-03 Markov E=    -409.8681137     t=   206598.5
Qu      52727 E=     -406.2128160470 steps=  654 RMS= 0.96252E-03 Markov E=    -409.8680930     t=   206601.0
Qu      52728 E=     -388.1954928075 steps=  676 RMS= 0.89784E-03 Markov E=    -409.8680930     t=   206603.6
Qu      52729 E=     -409.8680897917 steps=  375 RMS= 0.97496E-03 Markov E=    -409.8680930     t=   206604.7
Qu      52730 E=     -409.8680832409 steps=  328 RMS= 0.98012E-03 Markov E=    -409.8680898     t=   206605.6
Qu      52731 E=     -406.2339262366 steps=  665 RMS= 0.87878E-03 Markov E=    -409.8680832     t=   206608.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52732  did not converge
Qu      52732 E=   414857.8456993802 steps= 4748 RMS= 0.46121E-02 Markov E=    -409.8680832     t=   206634.0
Qu      52733 E=     -401.1235667903 steps=  454 RMS= 0.83878E-03 Markov E=    -409.8680832     t=   206635.5
Qu      52734 E=     -406.2126951838 steps=  453 RMS= 0.87091E-03 Markov E=    -409.8680832     t=   206636.9
Qu      52735 E=     -406.2127219979 steps=  416 RMS= 0.86717E-03 Markov E=    -409.8680832     t=   206638.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52736  did not converge
Qu      52736 E=   407368.3154130117 steps= 7598 RMS= 0.23558E-02 Markov E=    -409.8680832     t=   206680.3
Qu      52737 E=     -387.5531725713 steps= 1016 RMS= 0.85796E-03 Markov E=    -409.8680832     t=   206684.7
Qu      52738 E=     -409.8681279995 steps=  757 RMS= 0.99938E-03 Markov E=    -409.8680832     t=   206687.8
Qu      52739 E=     -393.1295797149 steps=  696 RMS= 0.97980E-03 Markov E=    -409.8681280     t=   206690.6
Qu      52740 E=     -406.2126533316 steps=  385 RMS= 0.89221E-03 Markov E=    -409.8681280     t=   206691.8
Qu      52741 E=     -406.2568500687 steps=  411 RMS= 0.88472E-03 Markov E=    -406.2126533     t=   206693.1
Qu      52742 E=     -394.7034231909 steps=  723 RMS= 0.75835E-03 Markov E=    -406.2568501     t=   206696.0
Qu      52743 E=     -406.1169460886 steps=  592 RMS= 0.70788E-03 Markov E=    -406.2568501     t=   206698.2
Qu      52744 E=     -391.5880686266 steps=  440 RMS= 0.88520E-03 Markov E=    -406.1169461     t=   206699.7
Qu      52745 E=     -389.2401894009 steps=  770 RMS= 0.75632E-03 Markov E=    -406.1169461     t=   206702.8
Qu      52746 E=     -399.5197819059 steps=  407 RMS= 0.88485E-03 Markov E=    -406.1169461     t=   206704.0
Qu      52747 E=     -392.3235127505 steps=  461 RMS= 0.92727E-03 Markov E=    -406.1169461     t=   206705.5
Qu      52748 E=     -386.8746641131 steps=  732 RMS= 0.69812E-03 Markov E=    -406.1169461     t=   206708.5
Qu      52749 E=     -406.1169219127 steps=  343 RMS= 0.80649E-03 Markov E=    -406.1169461     t=   206709.5
Qu      52750 E=     -406.1169247713 steps=  388 RMS= 0.90140E-03 Markov E=    -406.1169219     t=   206710.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      52751 E=     -411.5192802473 steps=  558 RMS= 0.94960E-03 Markov E=    -406.1169248     t=   206712.7
Qu      52752 E=     -386.7560073445 steps=  785 RMS= 0.62917E-03 Markov E=    -411.5192802     t=   206715.8
Qu      52753 E=     -387.3211607015 steps=  653 RMS= 0.68356E-03 Markov E=    -411.5192802     t=   206718.3
Qu      52754 E=     -411.5193037189 steps=  325 RMS= 0.90815E-03 Markov E=    -411.5192802     t=   206719.2
Qu      52755 E=     -394.4086797590 steps=  426 RMS= 0.96671E-03 Markov E=    -411.5193037     t=   206720.5
Qu      52756 E=     -389.4669024168 steps=  717 RMS= 0.59820E-03 Markov E=    -411.5193037     t=   206723.4
Qu      52757 E=     -402.9423287447 steps=  345 RMS= 0.90975E-03 Markov E=    -411.5193037     t=   206724.4
Qu      52758 E=     -411.5193044180 steps=  367 RMS= 0.84510E-03 Markov E=    -411.5193037     t=   206725.4
Qu      52759 E=     -366.1432943410 steps=  860 RMS= 0.95717E-03 Markov E=    -411.5193044     t=   206729.0
Qu      52760 E=     -407.6598681132 steps=  674 RMS= 0.93345E-03 Markov E=    -411.5193044     t=   206731.6
WARNING - Quench   52761  did not converge
Qu      52761 E=  1014864.6694356670 steps=10000 RMS= 0.11730     Markov E=    -411.5193044     t=   206786.2
Qu      52762 E=     -407.6596781850 steps=  449 RMS= 0.89240E-03 Markov E=    -411.5193044     t=   206787.6
Qu      52763 E=     -385.9814580046 steps=  869 RMS= 0.65793E-03 Markov E=    -411.5193044     t=   206791.2
Qu      52764 E=     -406.2185351432 steps=  936 RMS= 0.89457E-03 Markov E=    -411.5193044     t=   206795.2
Qu      52765 E=     -408.6875459630 steps=  593 RMS= 0.94715E-03 Markov E=    -411.5193044     t=   206797.4
Qu      52766 E=     -399.9118404811 steps=  448 RMS= 0.99764E-03 Markov E=    -411.5193044     t=   206798.8
Qu      52767 E=     -407.6597044577 steps=  475 RMS= 0.95911E-03 Markov E=    -411.5193044     t=   206800.4
Qu      52768 E=     -408.1789053058 steps=  406 RMS= 0.82669E-03 Markov E=    -411.5193044     t=   206801.6
Qu      52769 E=     -411.5193177740 steps=  395 RMS= 0.98078E-03 Markov E=    -411.5193044     t=   206802.8
Qu      52770 E=     -388.9082806193 steps=  553 RMS= 0.84391E-03 Markov E=    -411.5193178     t=   206804.8
Qu      52771 E=     -399.9118505169 steps=  471 RMS= 0.97866E-03 Markov E=    -411.5193178     t=   206806.3
Qu      52772 E=     -403.1995312274 steps=  632 RMS= 0.91057E-03 Markov E=    -411.5193178     t=   206808.8
Qu      52773 E=     -396.0174426525 steps=  465 RMS= 0.87986E-03 Markov E=    -411.5193178     t=   206810.3
Qu      52774 E=     -411.5192912630 steps=  318 RMS= 0.99522E-03 Markov E=    -411.5193178     t=   206811.2
Qu      52775 E=     -378.0623409870 steps= 1063 RMS= 0.92179E-03 Markov E=    -411.5192913     t=   206815.9
Qu      52776 E=     -388.9716188458 steps=  779 RMS= 0.71519E-03 Markov E=    -411.5192913     t=   206819.0
Qu      52777 E=     -403.3170351470 steps=  383 RMS= 0.94308E-03 Markov E=    -411.5192913     t=   206820.1
Qu      52778 E=     -411.5193113163 steps=  405 RMS= 0.92740E-03 Markov E=    -411.5192913     t=   206821.4
Qu      52779 E=     -407.6735179426 steps=  475 RMS= 0.99319E-03 Markov E=    -411.5193113     t=   206823.0
Qu      52780 E=     -408.4182715508 steps=  451 RMS= 0.99749E-03 Markov E=    -411.5193113     t=   206824.4
Qu      52781 E=     -390.3163209993 steps=  846 RMS= 0.71966E-03 Markov E=    -411.5193113     t=   206828.0
Qu      52782 E=     -411.5192967219 steps=  335 RMS= 0.95786E-03 Markov E=    -411.5193113     t=   206828.9
Qu      52783 E=     -407.6597258124 steps=  446 RMS= 0.60447E-03 Markov E=    -411.5192967     t=   206830.4
Qu      52784 E=     -407.6597164021 steps=  478 RMS= 0.84551E-03 Markov E=    -411.5192967     t=   206832.0
Qu      52785 E=     -407.6764703043 steps=  496 RMS= 0.88671E-03 Markov E=    -411.5192967     t=   206833.8
Qu      52786 E=     -410.3506516100 steps=  443 RMS= 0.96160E-03 Markov E=    -411.5192967     t=   206835.2
Qu      52787 E=     -411.5193130985 steps=  347 RMS= 0.71286E-03 Markov E=    -411.5192967     t=   206836.2
Qu      52788 E=     -407.6597095888 steps=  562 RMS= 0.82388E-03 Markov E=    -411.5193131     t=   206838.3
Qu      52789 E=     -398.3802888877 steps=  479 RMS= 0.90572E-03 Markov E=    -411.5193131     t=   206839.9
Qu      52790 E=     -411.5192693073 steps=  324 RMS= 0.91415E-03 Markov E=    -411.5193131     t=   206840.8
Qu      52791 E=     -411.5193021916 steps=  345 RMS= 0.82953E-03 Markov E=    -411.5192693     t=   206841.8
Qu      52792 E=     -399.4892466248 steps=  499 RMS= 0.73263E-03 Markov E=    -411.5193022     t=   206843.6
Qu      52793 E=     3282.7271960806 steps=  905 RMS= 0.83639E-03 Markov E=    -411.5193022     t=   206847.4
Qu      52794 E=     -407.6596979532 steps=  388 RMS= 0.97868E-03 Markov E=    -411.5193022     t=   206848.6
Qu      52795 E=     -411.5193061047 steps=  348 RMS= 0.81363E-03 Markov E=    -411.5193022     t=   206849.6
Qu      52796 E=     -407.6597116782 steps=  422 RMS= 0.74933E-03 Markov E=    -411.5193061     t=   206851.0
Qu      52797 E=     -407.6597218352 steps=  411 RMS= 0.78643E-03 Markov E=    -407.6597117     t=   206852.3
Qu      52798 E=     -407.6597009710 steps=  465 RMS= 0.94687E-03 Markov E=    -407.6597218     t=   206853.8
Qu      52799 E=     -407.6597134160 steps=  456 RMS= 0.97579E-03 Markov E=    -407.6597010     t=   206855.4
Qu      52800 E=     -411.5193253231 steps=  524 RMS= 0.87731E-03 Markov E=    -407.6597134     t=   206857.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      52801 E=     -394.9990467848 steps=  565 RMS= 0.72765E-03 Markov E=    -411.5193253     t=   206859.5
Qu      52802 E=     -411.5193038244 steps=  349 RMS= 0.95132E-03 Markov E=    -411.5193253     t=   206860.5
Qu      52803 E=     -411.5193048747 steps=  422 RMS= 0.90235E-03 Markov E=    -411.5193038     t=   206861.8
Qu      52804 E=     -407.6597115725 steps=  465 RMS= 0.96122E-03 Markov E=    -411.5193049     t=   206863.4
Qu      52805 E=     -398.4457046762 steps=  712 RMS= 0.84097E-03 Markov E=    -411.5193049     t=   206866.3
Qu      52806 E=   145941.3236907022 steps= 4100 RMS= 0.72856E-03 Markov E=    -411.5193049     t=   206888.5
Qu      52807 E=     -407.6597161079 steps=  485 RMS= 0.99047E-03 Markov E=    -411.5193049     t=   206890.1
Qu      52808 E=     -391.0565533216 steps=  644 RMS= 0.98903E-03 Markov E=    -411.5193049     t=   206892.7
Qu      52809 E=     -391.3900686759 steps=  883 RMS= 0.91061E-03 Markov E=    -411.5193049     t=   206896.6
Qu      52810 E=     -389.9454520721 steps=  663 RMS= 0.76044E-03 Markov E=    -411.5193049     t=   206899.2
Qu      52811 E=     -371.8169094746 steps=  715 RMS= 0.99390E-03 Markov E=    -411.5193049     t=   206902.0
Qu      52812 E=     -407.6597055146 steps=  442 RMS= 0.91504E-03 Markov E=    -411.5193049     t=   206903.5
Qu      52813 E=     -387.0082103298 steps=  840 RMS= 0.40297E-03 Markov E=    -411.5193049     t=   206907.1
Qu      52814 E=     -399.9118457780 steps=  556 RMS= 0.98400E-03 Markov E=    -411.5193049     t=   206909.1
Qu      52815 E=     -402.2783757268 steps=  430 RMS= 0.85446E-03 Markov E=    -411.5193049     t=   206910.5
Qu      52816 E=     -398.6809340548 steps=  459 RMS= 0.86365E-03 Markov E=    -411.5193049     t=   206912.1
Qu      52817 E=     -411.5193156343 steps=  427 RMS= 0.96116E-03 Markov E=    -411.5193049     t=   206913.4
Qu      52818 E=     -408.2676758088 steps=  422 RMS= 0.68772E-03 Markov E=    -411.5193156     t=   206914.8
Qu      52819 E=     -392.3242805264 steps=  647 RMS= 0.98786E-03 Markov E=    -411.5193156     t=   206917.3
Qu      52820 E=     -407.6597233877 steps=  623 RMS= 0.94319E-03 Markov E=    -411.5193156     t=   206919.7
Qu      52821 E=     -407.4979693544 steps=  794 RMS= 0.99922E-03 Markov E=    -411.5193156     t=   206923.0
Qu      52822 E=     -407.5903789162 steps=  736 RMS= 0.66743E-03 Markov E=    -411.5193156     t=   206926.0
Qu      52823 E=     -402.8249578203 steps=  494 RMS= 0.96353E-03 Markov E=    -411.5193156     t=   206927.7
Qu      52824 E=     -411.5192997447 steps=  315 RMS= 0.83508E-03 Markov E=    -411.5193156     t=   206928.6
Qu      52825 E=     -407.6597075242 steps=  421 RMS= 0.82151E-03 Markov E=    -411.5192997     t=   206929.9
Qu      52826 E=     -411.5192820655 steps=  358 RMS= 0.93834E-03 Markov E=    -411.5192997     t=   206931.0
Qu      52827 E=     -407.6597467111 steps=  935 RMS= 0.83193E-03 Markov E=    -411.5192821     t=   206935.1
Qu      52828 E=     -407.6597100802 steps=  447 RMS= 0.99860E-03 Markov E=    -411.5192821     t=   206936.6
Qu      52829 E=     -411.5193043876 steps=  365 RMS= 0.86197E-03 Markov E=    -411.5192821     t=   206937.6
Qu      52830 E=     -411.5192874730 steps=  372 RMS= 0.95529E-03 Markov E=    -411.5193044     t=   206938.8
Qu      52831 E=     -392.2220593355 steps=  674 RMS= 0.84920E-03 Markov E=    -411.5192875     t=   206941.5
Qu      52832 E=     -411.5193019315 steps=  282 RMS= 0.88253E-03 Markov E=    -411.5192875     t=   206942.2
Qu      52833 E=     -407.6597030963 steps=  752 RMS= 0.52425E-03 Markov E=    -411.5193019     t=   206945.3
Qu      52834 E=     -411.4056919431 steps=  838 RMS= 0.91439E-03 Markov E=    -411.5193019     t=   206949.0
Qu      52835 E=     -407.6597141724 steps=  488 RMS= 0.95142E-03 Markov E=    -411.4056919     t=   206950.7
Qu      52836 E=     -386.2242254366 steps=  684 RMS= 0.81531E-03 Markov E=    -411.4056919     t=   206953.4
Qu      52837 E=     -387.0175190425 steps=  545 RMS= 0.98615E-03 Markov E=    -411.4056919     t=   206955.4
Qu      52838 E=     -407.6597095942 steps=  433 RMS= 0.81791E-03 Markov E=    -411.4056919     t=   206956.8
Qu      52839 E=     -402.2782408341 steps=  574 RMS= 0.97670E-03 Markov E=    -411.4056919     t=   206959.0
Qu      52840 E=     -393.4093827043 steps=  557 RMS= 0.93077E-03 Markov E=    -411.4056919     t=   206961.0
Qu      52841 E=     -407.6596764071 steps=  479 RMS= 0.99522E-03 Markov E=    -411.4056919     t=   206962.6
WARNING - Quench   52842  did not converge
Qu      52842 E=   971905.8346891872 steps=10000 RMS= 0.24813     Markov E=    -411.4056919     t=   207018.2
Qu      52843 E=     -407.6596450218 steps=  850 RMS= 0.87842E-03 Markov E=    -411.4056919     t=   207021.9
Qu      52844 E=     -407.6596918351 steps=  501 RMS= 0.64173E-03 Markov E=    -411.4056919     t=   207023.7
Qu      52845 E=     -411.5192824247 steps=  288 RMS= 0.95156E-03 Markov E=    -411.4056919     t=   207024.5
Qu      52846 E=     -411.5193211831 steps=  540 RMS= 0.83590E-03 Markov E=    -411.5192824     t=   207026.4
Qu      52847 E=     -411.5192926708 steps=  332 RMS= 0.76245E-03 Markov E=    -411.5193212     t=   207027.4
Qu      52848 E=     -411.5192993779 steps=  384 RMS= 0.96186E-03 Markov E=    -411.5192927     t=   207028.5
Qu      52849 E=     -407.6619728651 steps=  538 RMS= 0.97301E-03 Markov E=    -411.5192994     t=   207030.5
Qu      52850 E=     -401.0459451234 steps=  490 RMS= 0.90497E-03 Markov E=    -411.5192994     t=   207032.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      52851 E=     -411.5192686579 steps=  347 RMS= 0.98576E-03 Markov E=    -411.5192994     t=   207033.1
Qu      52852 E=     -407.6596822221 steps=  715 RMS= 0.66885E-03 Markov E=    -411.5192687     t=   207036.0
Qu      52853 E=     -407.6596825640 steps=  827 RMS= 0.97582E-03 Markov E=    -411.5192687     t=   207039.6
Qu      52854 E=     -399.9122490897 steps=  471 RMS= 0.85748E-03 Markov E=    -411.5192687     t=   207041.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52855  did not converge
Qu      52855 E=   557865.1516496043 steps= 5266 RMS= 0.19549E-01 Markov E=    -411.5192687     t=   207070.7
Qu      52856 E=     -407.6597173558 steps=  498 RMS= 0.87720E-03 Markov E=    -411.5192687     t=   207072.4
Qu      52857 E=     -399.9300914272 steps=  739 RMS= 0.81334E-03 Markov E=    -411.5192687     t=   207075.5
Qu      52858 E=     -395.1842011169 steps=  656 RMS= 0.94141E-03 Markov E=    -411.5192687     t=   207078.0
Qu      52859 E=     -411.3494815866 steps=  963 RMS= 0.90124E-03 Markov E=    -411.5192687     t=   207082.2
Qu      52860 E=     -407.6857750494 steps=  925 RMS= 0.71947E-03 Markov E=    -411.3494816     t=   207086.3
Qu      52861 E=     -405.1886964647 steps=  438 RMS= 0.99012E-03 Markov E=    -411.3494816     t=   207087.8
Qu      52862 E=     -407.6597121997 steps=  479 RMS= 0.97832E-03 Markov E=    -411.3494816     t=   207089.4
Qu      52863 E=     -411.5193009044 steps=  374 RMS= 0.94526E-03 Markov E=    -411.3494816     t=   207090.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52864  did not converge
Qu      52864 E=   557947.4826095335 steps= 8369 RMS= 0.15589E-01 Markov E=    -411.5193009     t=   207137.4
Qu      52865 E=     -386.2420724979 steps=  534 RMS= 0.97203E-03 Markov E=    -411.5193009     t=   207139.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52866  did not converge
Qu      52866 E=     -394.5040802024 steps=  997 RMS= 0.11060E-01 Markov E=    -411.5193009     t=   207144.0
Qu      52867 E=     -399.9118394840 steps=  491 RMS= 0.97425E-03 Markov E=    -411.5193009     t=   207145.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52868  did not converge
Qu      52868 E=   159518.5065816795 steps= 4825 RMS= 0.10212E-02 Markov E=    -411.5193009     t=   207172.2
Qu      52869 E=     -407.6658901190 steps=  581 RMS= 0.93060E-03 Markov E=    -411.5193009     t=   207174.4
Qu      52870 E=     -399.9118450245 steps=  511 RMS= 0.81427E-03 Markov E=    -411.5193009     t=   207176.1
Qu      52871 E=     -382.9610775157 steps=  649 RMS= 0.88288E-03 Markov E=    -411.5193009     t=   207178.7
Qu      52872 E=     -411.5193060307 steps=  411 RMS= 0.98750E-03 Markov E=    -411.5193009     t=   207180.0
Qu      52873 E=     -397.5588705407 steps=  427 RMS= 0.96632E-03 Markov E=    -411.5193060     t=   207181.3
Qu      52874 E=     -411.5192931906 steps=  385 RMS= 0.87108E-03 Markov E=    -411.5193060     t=   207182.5
Qu      52875 E=     -399.0644103960 steps=  516 RMS= 0.92161E-03 Markov E=    -411.5192932     t=   207184.3
Qu      52876 E=     -399.9301171528 steps=  734 RMS= 0.96897E-03 Markov E=    -411.5192932     t=   207187.4
Qu      52877 E=     -404.8157062714 steps=  387 RMS= 0.81322E-03 Markov E=    -411.5192932     t=   207188.5
Qu      52878 E=     -377.1846987147 steps=  859 RMS= 0.78583E-03 Markov E=    -411.5192932     t=   207192.3
Qu      52879 E=     -407.6595323604 steps=  521 RMS= 0.91069E-03 Markov E=    -411.5192932     t=   207194.2
Qu      52880 E=     -407.6597041931 steps=  446 RMS= 0.87439E-03 Markov E=    -411.5192932     t=   207195.7
Qu      52881 E=     -411.5193083570 steps=  325 RMS= 0.71317E-03 Markov E=    -411.5192932     t=   207196.6
Qu      52882 E=     -407.6597136015 steps=  422 RMS= 0.94646E-03 Markov E=    -411.5193084     t=   207198.0
Qu      52883 E=     -400.5849838746 steps=  476 RMS= 0.97257E-03 Markov E=    -411.5193084     t=   207199.6
Qu      52884 E=     -410.3506531351 steps=  467 RMS= 0.98180E-03 Markov E=    -411.5193084     t=   207201.2
Qu      52885 E=     -411.5192820270 steps=  372 RMS= 0.96492E-03 Markov E=    -411.5193084     t=   207202.3
Qu      52886 E=     -406.6011656775 steps=  532 RMS= 0.98469E-03 Markov E=    -411.5192820     t=   207204.2
Qu      52887 E=     -411.5193112302 steps=  381 RMS= 0.82522E-03 Markov E=    -411.5192820     t=   207205.4
Qu      52888 E=     -411.5192966915 steps=  368 RMS= 0.82547E-03 Markov E=    -411.5193112     t=   207206.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52889  did not converge
Qu      52889 E=   407364.3235742047 steps= 4374 RMS= 0.34014E-02 Markov E=    -411.5192967     t=   207231.4
Qu      52890 E=     -411.0002770375 steps=  786 RMS= 0.88852E-03 Markov E=    -411.5192967     t=   207234.7
Qu      52891 E=     -407.6603457066 steps=  586 RMS= 0.88565E-03 Markov E=    -411.0002770     t=   207236.9
Qu      52892 E=     -407.6597203000 steps=  405 RMS= 0.83871E-03 Markov E=    -411.0002770     t=   207238.2
Qu      52893 E=     -391.6298149888 steps=  719 RMS= 0.76018E-03 Markov E=    -411.0002770     t=   207241.0
Qu      52894 E=     -399.9118379912 steps=  471 RMS= 0.79315E-03 Markov E=    -411.0002770     t=   207242.5
Qu      52895 E=     -390.1999556816 steps=  527 RMS= 0.98295E-03 Markov E=    -411.0002770     t=   207244.5
Qu      52896 E=     -407.6596903543 steps=  466 RMS= 0.99806E-03 Markov E=    -411.0002770     t=   207246.0
Qu      52897 E=     -411.5192962099 steps=  340 RMS= 0.99591E-03 Markov E=    -411.0002770     t=   207247.0
Qu      52898 E=     -401.5548498818 steps=  612 RMS= 0.99031E-03 Markov E=    -411.5192962     t=   207249.4
Qu      52899 E=     -389.6509785169 steps=  464 RMS= 0.75849E-03 Markov E=    -411.5192962     t=   207251.0
Qu      52900 E=     -375.9631174957 steps=  943 RMS= 0.99685E-03 Markov E=    -411.5192962     t=   207255.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      52901 E=     -404.8157033370 steps=  394 RMS= 0.86418E-03 Markov E=    -411.5192962     t=   207256.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52902  did not converge
Qu      52902 E=   418576.7331146053 steps= 5288 RMS= 0.65831E-02 Markov E=    -411.5192962     t=   207286.2
Qu      52903 E=     -407.6619817437 steps=  448 RMS= 0.85984E-03 Markov E=    -411.5192962     t=   207287.7
Qu      52904 E=     -411.5192926930 steps=  335 RMS= 0.91858E-03 Markov E=    -411.5192962     t=   207288.6
Qu      52905 E=     -388.8219175634 steps=  694 RMS= 0.86220E-03 Markov E=    -411.5192927     t=   207291.5
Qu      52906 E=     -396.7145208818 steps=  732 RMS= 0.99482E-03 Markov E=    -411.5192927     t=   207294.5
Qu      52907 E=     -407.6620151290 steps=  500 RMS= 0.91379E-03 Markov E=    -411.5192927     t=   207296.2
Qu      52908 E=     -407.6597226686 steps=  506 RMS= 0.77148E-03 Markov E=    -407.6620151     t=   207298.0
Qu      52909 E=     -407.6620135776 steps=  460 RMS= 0.98477E-03 Markov E=    -407.6597227     t=   207299.5
Qu      52910 E=     -407.6597241361 steps=  490 RMS= 0.96187E-03 Markov E=    -407.6620136     t=   207301.2
Qu      52911 E=     -411.5193177842 steps=  600 RMS= 0.75136E-03 Markov E=    -407.6597241     t=   207303.6
Qu      52912 E=     -376.8439726134 steps= 1005 RMS= 0.78336E-03 Markov E=    -411.5193178     t=   207308.1
Qu      52913 E=     -411.5193021187 steps=  329 RMS= 0.82363E-03 Markov E=    -411.5193178     t=   207309.0
Qu      52914 E=     -411.7416091862 steps=  403 RMS= 0.78007E-03 Markov E=    -411.5193021     t=   207310.2
Qu      52915 E=     -390.5393335352 steps=  469 RMS= 0.97230E-03 Markov E=    -411.7416092     t=   207311.8
Qu      52916 E=     -401.4737407102 steps=  685 RMS= 0.93014E-03 Markov E=    -411.7416092     t=   207314.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52917  did not converge
Qu      52917 E=     -396.6596930177 steps=  995 RMS= 0.16952     Markov E=    -411.7416092     t=   207319.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52918  did not converge
Qu      52918 E=   418568.4199304050 steps= 4922 RMS= 0.20942E-01 Markov E=    -411.7416092     t=   207347.1
Qu      52919 E=     -389.3807509693 steps=  685 RMS= 0.93598E-03 Markov E=    -411.7416092     t=   207349.9
Qu      52920 E=     -400.0551830003 steps=  613 RMS= 0.70281E-03 Markov E=    -411.7416092     t=   207352.3
Qu      52921 E=     -407.3522667418 steps=  533 RMS= 0.96582E-03 Markov E=    -411.7416092     t=   207354.2
Qu      52922 E=     -386.3550633890 steps=  740 RMS= 0.84608E-03 Markov E=    -411.7416092     t=   207357.3
Qu      52923 E=     -411.7416244591 steps=  334 RMS= 0.88487E-03 Markov E=    -411.7416092     t=   207358.2
Qu      52924 E=     -411.7416223124 steps=  355 RMS= 0.97509E-03 Markov E=    -411.7416245     t=   207359.3
Qu      52925 E=     -399.9461086958 steps=  516 RMS= 0.97431E-03 Markov E=    -411.7416223     t=   207361.1
Qu      52926 E=     -390.5576049147 steps=  549 RMS= 0.97666E-03 Markov E=    -411.7416223     t=   207363.1
Qu      52927 E=     -397.0985080403 steps=  834 RMS= 0.93977E-03 Markov E=    -411.7416223     t=   207366.8
Qu      52928 E=     -407.0166968647 steps=  473 RMS= 0.87890E-03 Markov E=    -411.7416223     t=   207368.4
Qu      52929 E=     -399.9461090797 steps=  422 RMS= 0.76526E-03 Markov E=    -411.7416223     t=   207369.8
Qu      52930 E=   147672.5334516489 steps= 4638 RMS= 0.97224E-03 Markov E=    -411.7416223     t=   207395.0
Qu      52931 E=     -376.2089844017 steps=  639 RMS= 0.99754E-03 Markov E=    -411.7416223     t=   207397.5
Qu      52932 E=     -406.6011575265 steps=  566 RMS= 0.92233E-03 Markov E=    -411.7416223     t=   207399.6
Qu      52933 E=     -398.1313629441 steps=  687 RMS= 0.89708E-03 Markov E=    -411.7416223     t=   207402.5
Qu      52934 E=     -396.3365575702 steps=  488 RMS= 0.92715E-03 Markov E=    -411.7416223     t=   207404.2
Qu      52935 E=     -407.0166948056 steps=  428 RMS= 0.98613E-03 Markov E=    -411.7416223     t=   207405.5
Qu      52936 E=     -394.9216349902 steps=  621 RMS= 0.95646E-03 Markov E=    -411.7416223     t=   207408.0
Qu      52937 E=     -407.6551427074 steps=  495 RMS= 0.77191E-03 Markov E=    -411.7416223     t=   207409.8
Qu      52938 E=     -407.6597755955 steps=  717 RMS= 0.96801E-03 Markov E=    -407.6551427     t=   207412.8
Qu      52939 E=     -397.2075160350 steps=  640 RMS= 0.89319E-03 Markov E=    -407.6597756     t=   207415.4
Qu      52940 E=     -407.6596830954 steps=  463 RMS= 0.85294E-03 Markov E=    -407.6597756     t=   207416.9
Qu      52941 E=     -407.6597177051 steps=  418 RMS= 0.81744E-03 Markov E=    -407.6596831     t=   207418.2
Qu      52942 E=     -407.6596705810 steps=  375 RMS= 0.97283E-03 Markov E=    -407.6597177     t=   207419.4
Qu      52943 E=     -407.6596774830 steps=  405 RMS= 0.97954E-03 Markov E=    -407.6596706     t=   207420.6
Qu      52944 E=     -394.6435039995 steps=  506 RMS= 0.86896E-03 Markov E=    -407.6596775     t=   207422.4
Qu      52945 E=     -407.6596883225 steps=  657 RMS= 0.98176E-03 Markov E=    -407.6596775     t=   207425.0
Qu      52946 E=     -411.5545104091 steps=  608 RMS= 0.86116E-03 Markov E=    -407.6596883     t=   207427.3
Qu      52947 E=     -407.6597149677 steps=  433 RMS= 0.91530E-03 Markov E=    -411.5545104     t=   207428.7
Qu      52948 E=     -407.6388882955 steps=  427 RMS= 0.80200E-03 Markov E=    -407.6597150     t=   207430.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   52949  did not converge
Qu      52949 E=   557934.2428937850 steps= 7543 RMS= 0.94843E-02 Markov E=    -407.6388883     t=   207472.0
Qu      52950 E=     -406.9850622205 steps=  457 RMS= 0.94561E-03 Markov E=    -407.6388883     t=   207473.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      52951 E=     -393.6868198934 steps=  551 RMS= 0.95474E-03 Markov E=    -406.9850622     t=   207475.7
Qu      52952 E=     -392.6874783315 steps=  583 RMS= 0.79112E-03 Markov E=    -406.9850622     t=   207477.9
Qu      52953 E=     -373.2016794914 steps=  908 RMS= 0.78068E-03 Markov E=    -406.9850622     t=   207482.0
Qu      52954 E=     -407.6388589245 steps=  410 RMS= 0.90163E-03 Markov E=    -406.9850622     t=   207483.3
Qu      52955 E=     -407.6447506158 steps=  643 RMS= 0.73402E-03 Markov E=    -407.6388589     t=   207485.9
Qu      52956 E=     -407.6388986136 steps=  382 RMS= 0.65397E-03 Markov E=    -407.6447506     t=   207487.1
Qu      52957 E=     2089.7670560734 steps=  643 RMS= 0.89933E-03 Markov E=    -407.6388986     t=   207489.7
Qu      52958 E=     -404.4268069154 steps=  481 RMS= 0.95686E-03 Markov E=    -407.6388986     t=   207491.4
Qu      52959 E=     -407.6388884440 steps=  549 RMS= 0.94342E-03 Markov E=    -407.6388986     t=   207493.4
Qu      52960 E=     -407.6597035530 steps=  461 RMS= 0.89005E-03 Markov E=    -407.6388884     t=   207495.0
Qu      52961 E=     -407.6597122252 steps=  517 RMS= 0.95829E-03 Markov E=    -407.6597036     t=   207496.9
Qu      52962 E=     -405.1107943854 steps=  511 RMS= 0.96204E-03 Markov E=    -407.6597122     t=   207498.7
Qu      52963 E=     -407.6597703621 steps=  669 RMS= 0.95871E-03 Markov E=    -407.6597122     t=   207501.4
Qu      52964 E=     -403.1995274753 steps=  465 RMS= 0.97052E-03 Markov E=    -407.6597704     t=   207503.0
Qu      52965 E=     -407.6597070918 steps=  487 RMS= 0.89133E-03 Markov E=    -407.6597704     t=   207504.7
Qu      52966 E=     -407.6597128114 steps=  393 RMS= 0.82356E-03 Markov E=    -407.6597071     t=   207505.9
Qu      52967 E=     -407.6606477285 steps=  686 RMS= 0.94225E-03 Markov E=    -407.6597128     t=   207508.8
Qu      52968 E=     -407.6597122278 steps=  485 RMS= 0.86559E-03 Markov E=    -407.6606477     t=   207510.5
Qu      52969 E=     -402.8249287754 steps=  465 RMS= 0.95149E-03 Markov E=    -407.6597122     t=   207512.0
Qu      52970 E=     -407.6597165337 steps=  452 RMS= 0.90315E-03 Markov E=    -407.6597122     t=   207513.6
Qu      52971 E=     -399.1239779637 steps=  473 RMS= 0.83408E-03 Markov E=    -407.6597165     t=   207515.2
Qu      52972 E=     -407.6597890346 steps=  479 RMS= 0.92602E-03 Markov E=    -407.6597165     t=   207516.8
Qu      52973 E=     -400.8049201472 steps=  518 RMS= 0.90744E-03 Markov E=    -407.6597890     t=   207518.7
Qu      52974 E=     -407.6388981169 steps=  558 RMS= 0.76653E-03 Markov E=    -407.6597890     t=   207520.8
Qu      52975 E=     -396.7607945470 steps=  756 RMS= 0.87237E-03 Markov E=    -407.6388981     t=   207524.0
Qu      52976 E=     -407.6388694496 steps=  485 RMS= 0.93752E-03 Markov E=    -407.6388981     t=   207525.6
Qu      52977 E=     -407.6388715227 steps=  329 RMS= 0.93823E-03 Markov E=    -407.6388694     t=   207526.5
Qu      52978 E=     -407.6388772777 steps=  374 RMS= 0.89832E-03 Markov E=    -407.6388715     t=   207527.6
Qu      52979 E=     -401.9173005638 steps=  592 RMS= 0.89835E-03 Markov E=    -407.6388773     t=   207529.9
Qu      52980 E=     -407.6388110403 steps=  319 RMS= 0.94631E-03 Markov E=    -407.6388773     t=   207530.7
Qu      52981 E=     -407.6388385355 steps=  332 RMS= 0.97976E-03 Markov E=    -407.6388110     t=   207531.7
Qu      52982 E=     -407.4571688965 steps=  771 RMS= 0.64444E-03 Markov E=    -407.6388385     t=   207534.8
Qu      52983 E=     -408.1244485360 steps=  578 RMS= 0.83918E-03 Markov E=    -407.4571689     t=   207537.0
Qu      52984 E=     -398.6997499056 steps=  392 RMS= 0.99643E-03 Markov E=    -408.1244485     t=   207538.2
Qu      52985 E=     -404.5956906291 steps=  573 RMS= 0.94383E-03 Markov E=    -408.1244485     t=   207540.3
Qu      52986 E=     -408.1244456286 steps=  358 RMS= 0.65292E-03 Markov E=    -408.1244485     t=   207541.3
Qu      52987 E=     -397.5511895810 steps=  416 RMS= 0.98417E-03 Markov E=    -408.1244456     t=   207542.6
Qu      52988 E=     -408.1244174802 steps=  359 RMS= 0.78063E-03 Markov E=    -408.1244456     t=   207543.7
Qu      52989 E=     -411.8676749451 steps=  491 RMS= 0.91705E-03 Markov E=    -408.1244175     t=   207545.4
Qu      52990 E=     -411.8676795554 steps=  713 RMS= 0.90711E-03 Markov E=    -411.8676749     t=   207548.3
Qu      52991 E=     -411.8676727580 steps=  345 RMS= 0.77136E-03 Markov E=    -411.8676796     t=   207549.3
Qu      52992 E=     -394.5087614224 steps=  800 RMS= 0.91948E-03 Markov E=    -411.8676728     t=   207552.6
Qu      52993 E=     -396.7661072093 steps=  583 RMS= 0.98388E-03 Markov E=    -411.8676728     t=   207554.9
Qu      52994 E=     -408.1244416452 steps=  464 RMS= 0.89933E-03 Markov E=    -411.8676728     t=   207556.4
Qu      52995 E=     -408.1244254909 steps=  446 RMS= 0.97492E-03 Markov E=    -411.8676728     t=   207557.9
Qu      52996 E=     -411.8676731014 steps=  435 RMS= 0.97462E-03 Markov E=    -411.8676728     t=   207559.3
Qu      52997 E=     -400.2075891353 steps=  395 RMS= 0.99217E-03 Markov E=    -411.8676731     t=   207560.4
Qu      52998 E=     -408.1244339079 steps=  725 RMS= 0.87652E-03 Markov E=    -411.8676731     t=   207563.5
Qu      52999 E=     -385.4949090465 steps=  529 RMS= 0.95586E-03 Markov E=    -411.8676731     t=   207565.3
Qu      53000 E=     -394.0956228188 steps=  822 RMS= 0.69618E-03 Markov E=    -411.8676731     t=   207568.8
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      53001 E=     -408.0949957152 steps=  749 RMS= 0.94917E-03 Markov E=    -411.8676731     t=   207571.9
Qu      53002 E=     -411.8676624963 steps=  393 RMS= 0.99644E-03 Markov E=    -411.8676731     t=   207573.0
Qu      53003 E=     -395.3097951043 steps=  805 RMS= 0.83771E-03 Markov E=    -411.8676625     t=   207576.3
Qu      53004 E=     -405.0689244710 steps=  387 RMS= 0.93784E-03 Markov E=    -411.8676625     t=   207577.5
Qu      53005 E=     -405.1075111267 steps=  438 RMS= 0.80435E-03 Markov E=    -411.8676625     t=   207578.9
Qu      53006 E=     -408.1244261747 steps=  641 RMS= 0.88139E-03 Markov E=    -411.8676625     t=   207581.4
Qu      53007 E=     -408.1244387222 steps=  416 RMS= 0.76855E-03 Markov E=    -411.8676625     t=   207582.7
Qu      53008 E=     -411.8676869022 steps=  604 RMS= 0.59966E-03 Markov E=    -411.8676625     t=   207585.0
Qu      53009 E=     -408.1244316306 steps=  440 RMS= 0.87857E-03 Markov E=    -411.8676869     t=   207586.4
Qu      53010 E=     -411.8676507675 steps=  334 RMS= 0.83250E-03 Markov E=    -411.8676869     t=   207587.3
Qu      53011 E=     -412.4822104267 steps=  362 RMS= 0.87853E-03 Markov E=    -411.8676508     t=   207588.5
Qu      53012 E=     -401.5226257792 steps=  759 RMS= 0.97168E-03 Markov E=    -412.4822104     t=   207591.6
Qu      53013 E=     -412.4822187401 steps=  495 RMS= 0.97123E-03 Markov E=    -412.4822104     t=   207593.3
Qu      53014 E=     -400.0646748596 steps=  656 RMS= 0.97744E-03 Markov E=    -412.4822187     t=   207595.8
Qu      53015 E=     -407.7517572764 steps=  866 RMS= 0.88514E-03 Markov E=    -412.4822187     t=   207599.6
Qu      53016 E=     -407.8121563432 steps=  431 RMS= 0.94500E-03 Markov E=    -412.4822187     t=   207601.0
Qu      53017 E=     -407.8121771002 steps=  928 RMS= 0.80425E-03 Markov E=    -412.4822187     t=   207605.1
Qu      53018 E=     -412.0797710993 steps=  442 RMS= 0.90467E-03 Markov E=    -412.4822187     t=   207606.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53019  did not converge
Qu      53019 E=   919922.9831366616 steps= 9436 RMS= 0.15095E-01 Markov E=    -412.0797711     t=   207660.9
Qu      53020 E=     -407.8121557742 steps=  425 RMS= 0.99227E-03 Markov E=    -412.0797711     t=   207662.3
Qu      53021 E=     -375.4170796873 steps=  800 RMS= 0.62079E-03 Markov E=    -407.8121558     t=   207665.3
Qu      53022 E=     -408.1244302620 steps=  473 RMS= 0.96553E-03 Markov E=    -407.8121558     t=   207666.9
Qu      53023 E=     -403.2811054361 steps=  405 RMS= 0.76687E-03 Markov E=    -408.1244303     t=   207668.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53024  did not converge
Qu      53024 E=   557881.9862972143 steps= 5491 RMS= 0.16673E-01 Markov E=    -408.1244303     t=   207699.6
Qu      53025 E=     -408.1244455965 steps=  600 RMS= 0.81160E-03 Markov E=    -408.1244303     t=   207702.0
Qu      53026 E=     -406.2960177296 steps=  488 RMS= 0.97128E-03 Markov E=    -408.1244456     t=   207703.7
Qu      53027 E=     -389.7397161000 steps=  446 RMS= 0.82179E-03 Markov E=    -408.1244456     t=   207705.1
Qu      53028 E=     -408.1244355438 steps=  356 RMS= 0.88546E-03 Markov E=    -408.1244456     t=   207706.2
Qu      53029 E=     -403.8746484303 steps=  384 RMS= 0.83001E-03 Markov E=    -408.1244355     t=   207707.3
Qu      53030 E=     -404.4374918850 steps=  404 RMS= 0.69019E-03 Markov E=    -408.1244355     t=   207708.6
Qu      53031 E=     3283.6357627816 steps= 1076 RMS= 0.99682E-03 Markov E=    -408.1244355     t=   207713.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53032  did not converge
Qu      53032 E=   407362.7435742479 steps= 4478 RMS= 0.56647E-02 Markov E=    -408.1244355     t=   207738.4
Qu      53033 E=     -408.1310822938 steps=  836 RMS= 0.77681E-03 Markov E=    -408.1244355     t=   207741.9
Qu      53034 E=     -395.2655471993 steps=  546 RMS= 0.83455E-03 Markov E=    -408.1310823     t=   207744.0
Qu      53035 E=     -408.1264632970 steps=  626 RMS= 0.86643E-03 Markov E=    -408.1310823     t=   207746.5
Qu      53036 E=     -385.1315133596 steps=  560 RMS= 0.98550E-03 Markov E=    -408.1264633     t=   207748.6
Qu      53037 E=     -408.1285143497 steps=  590 RMS= 0.87355E-03 Markov E=    -408.1264633     t=   207750.9
Qu      53038 E=     -408.1244473457 steps=  528 RMS= 0.86422E-03 Markov E=    -408.1285143     t=   207752.8
Qu      53039 E=     -408.1244310484 steps=  449 RMS= 0.96908E-03 Markov E=    -408.1244473     t=   207754.3
Qu      53040 E=     -408.1244498498 steps=  419 RMS= 0.80112E-03 Markov E=    -408.1244310     t=   207755.7
Qu      53041 E=     -398.8020667323 steps=  569 RMS= 0.97417E-03 Markov E=    -408.1244498     t=   207757.9
Qu      53042 E=     -411.8677730046 steps=  579 RMS= 0.84236E-03 Markov E=    -408.1244498     t=   207760.1
Qu      53043 E=     -408.1244520136 steps=  485 RMS= 0.93673E-03 Markov E=    -411.8677730     t=   207761.8
Qu      53044 E=     -408.1244168173 steps=  506 RMS= 0.72199E-03 Markov E=    -411.8677730     t=   207763.7
Qu      53045 E=     -408.1244443617 steps=  462 RMS= 0.95876E-03 Markov E=    -411.8677730     t=   207765.2
Qu      53046 E=     -393.1634476899 steps=  867 RMS= 0.90786E-03 Markov E=    -411.8677730     t=   207769.2
Qu      53047 E=     -408.1244530674 steps=  472 RMS= 0.98683E-03 Markov E=    -411.8677730     t=   207770.8
Qu      53048 E=     -385.7921140062 steps=  546 RMS= 0.85124E-03 Markov E=    -411.8677730     t=   207772.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53049  did not converge
Qu      53049 E=   407358.7371905253 steps= 4466 RMS= 0.47390E-02 Markov E=    -411.8677730     t=   207798.2
Qu      53050 E=     -408.1244559930 steps=  438 RMS= 0.69414E-03 Markov E=    -411.8677730     t=   207799.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      53051 E=     -381.9421505951 steps=  571 RMS= 0.93448E-03 Markov E=    -411.8677730     t=   207801.8
Qu      53052 E=     -408.1274254871 steps=  668 RMS= 0.71573E-03 Markov E=    -411.8677730     t=   207804.5
Qu      53053 E=     -394.6764298984 steps=  553 RMS= 0.98461E-03 Markov E=    -411.8677730     t=   207806.6
Qu      53054 E=     -401.9411150235 steps=  530 RMS= 0.89797E-03 Markov E=    -411.8677730     t=   207808.5
Qu      53055 E=     -397.9460725172 steps=  785 RMS= 0.90038E-03 Markov E=    -411.8677730     t=   207811.8
Qu      53056 E=     -399.2173562343 steps=  652 RMS= 0.95553E-03 Markov E=    -411.8677730     t=   207814.5
Qu      53057 E=     -408.1244432435 steps=  579 RMS= 0.94968E-03 Markov E=    -411.8677730     t=   207816.7
Qu      53058 E=     -408.1244518664 steps=  547 RMS= 0.78859E-03 Markov E=    -411.8677730     t=   207818.7
Qu      53059 E=     -411.8676711683 steps=  396 RMS= 0.81289E-03 Markov E=    -411.8677730     t=   207820.0
Qu      53060 E=     -397.0687104238 steps=  799 RMS= 0.70325E-03 Markov E=    -411.8676712     t=   207823.3
Qu      53061 E=     -408.1802875873 steps=  767 RMS= 0.52670E-03 Markov E=    -411.8676712     t=   207826.5
Qu      53062 E=     -408.1431499597 steps=  569 RMS= 0.90357E-03 Markov E=    -411.8676712     t=   207828.6
Qu      53063 E=     -408.1241434585 steps=  825 RMS= 0.98155E-03 Markov E=    -411.8676712     t=   207832.1
Qu      53064 E=     -408.1431394310 steps=  509 RMS= 0.96419E-03 Markov E=    -411.8676712     t=   207833.9
Qu      53065 E=     -411.8676598939 steps=  427 RMS= 0.99734E-03 Markov E=    -411.8676712     t=   207835.2
Qu      53066 E=     -411.8676698406 steps=  328 RMS= 0.70384E-03 Markov E=    -411.8676599     t=   207836.1
Qu      53067 E=     -408.1264375598 steps=  442 RMS= 0.91700E-03 Markov E=    -411.8676698     t=   207837.6
Qu      53068 E=     -400.0604487841 steps=  527 RMS= 0.91458E-03 Markov E=    -411.8676698     t=   207839.4
Qu      53069 E=     -395.6226464168 steps=  561 RMS= 0.97447E-03 Markov E=    -411.8676698     t=   207841.6
Qu      53070 E=     -394.0922207699 steps=  833 RMS= 0.60156E-03 Markov E=    -411.8676698     t=   207845.1
Qu      53071 E=     -397.9314964259 steps=  696 RMS= 0.89222E-03 Markov E=    -411.8676698     t=   207847.8
Qu      53072 E=     -403.8746651662 steps=  534 RMS= 0.91944E-03 Markov E=    -411.8676698     t=   207849.8
Qu      53073 E=     2971.1579586083 steps=  703 RMS= 0.86515E-03 Markov E=    -411.8676698     t=   207852.6
Qu      53074 E=     -408.1244391060 steps=  436 RMS= 0.93786E-03 Markov E=    -411.8676698     t=   207854.1
Qu      53075 E=     -393.5180093969 steps=  720 RMS= 0.76155E-03 Markov E=    -411.8676698     t=   207857.0
Qu      53076 E=     -408.1574668085 steps=  962 RMS= 0.72583E-03 Markov E=    -411.8676698     t=   207861.2
Qu      53077 E=     -408.1244343288 steps=  784 RMS= 0.99984E-03 Markov E=    -411.8676698     t=   207864.5
Qu      53078 E=     -408.1244243935 steps=  562 RMS= 0.99192E-03 Markov E=    -408.1244343     t=   207866.6
Qu      53079 E=     -400.1681952140 steps=  500 RMS= 0.99621E-03 Markov E=    -408.1244244     t=   207868.4
Qu      53080 E=     -408.1244373466 steps=  407 RMS= 0.85490E-03 Markov E=    -408.1244244     t=   207869.6
Qu      53081 E=     -411.8674337173 steps=  724 RMS= 0.94144E-03 Markov E=    -408.1244373     t=   207872.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53082  did not converge
Qu      53082 E=     2971.7777067179 steps=  994 RMS= 0.29600E-02 Markov E=    -411.8674337     t=   207877.2
Qu      53083 E=     -388.0561434826 steps=  733 RMS= 0.67312E-03 Markov E=    -411.8674337     t=   207880.2
Qu      53084 E=     -411.8676779272 steps=  345 RMS= 0.77960E-03 Markov E=    -411.8674337     t=   207881.2
Qu      53085 E=     -400.2075883873 steps=  449 RMS= 0.96692E-03 Markov E=    -411.8676779     t=   207882.7
Qu      53086 E=     -392.7812174907 steps=  679 RMS= 0.92074E-03 Markov E=    -411.8676779     t=   207885.4
Qu      53087 E=     -400.2075921528 steps=  363 RMS= 0.78419E-03 Markov E=    -411.8676779     t=   207886.5
Qu      53088 E=     -408.1244523089 steps=  410 RMS= 0.91197E-03 Markov E=    -411.8676779     t=   207887.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53089  did not converge
Qu      53089 E=   940304.0307538237 steps=  946 RMS=  11.678     Markov E=    -408.1244523     t=   207892.3
Qu      53090 E=     -395.1402686891 steps=  607 RMS= 0.87646E-03 Markov E=    -408.1244523     t=   207894.7
Qu      53091 E=     -401.7903044983 steps=  506 RMS= 0.94523E-03 Markov E=    -408.1244523     t=   207896.4
Qu      53092 E=   147603.9801589392 steps= 3464 RMS= 0.92315E-03 Markov E=    -408.1244523     t=   207915.1
Qu      53093 E=     -391.1055412359 steps=  857 RMS= 0.93455E-03 Markov E=    -408.1244523     t=   207918.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53094  did not converge
Qu      53094 E=   557872.7674815600 steps= 6028 RMS= 0.59805E-01 Markov E=    -408.1244523     t=   207953.9
Qu      53095 E=     -408.1014648779 steps=  521 RMS= 0.90491E-03 Markov E=    -408.1244523     t=   207955.7
Qu      53096 E=     -408.1014691280 steps=  568 RMS= 0.95606E-03 Markov E=    -408.1014649     t=   207957.9
Qu      53097 E=     -405.5804707515 steps=  473 RMS= 0.79254E-03 Markov E=    -408.1014691     t=   207959.5
Qu      53098 E=     -408.1014714494 steps=  431 RMS= 0.82277E-03 Markov E=    -408.1014691     t=   207960.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53099  did not converge
Qu      53099 E=   401903.9411940555 steps= 7569 RMS= 0.73704E-02 Markov E=    -408.1014714     t=   208004.5
Qu      53100 E=     -384.2375356931 steps=  732 RMS= 0.79348E-03 Markov E=    -408.1014714     t=   208007.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      53101 E=     -408.1023717984 steps=  641 RMS= 0.88069E-03 Markov E=    -408.1014714     t=   208010.2
Qu      53102 E=     -408.1014657505 steps=  376 RMS= 0.87100E-03 Markov E=    -408.1023718     t=   208011.3
Qu      53103 E=     -410.6897011430 steps=  405 RMS= 0.97920E-03 Markov E=    -408.1014658     t=   208012.6
Qu      53104 E=     -399.1358776913 steps=  516 RMS= 0.92767E-03 Markov E=    -410.6897011     t=   208014.4
Qu      53105 E=     -391.6779399372 steps=  671 RMS= 0.89406E-03 Markov E=    -410.6897011     t=   208017.2
Qu      53106 E=     -408.1015346133 steps=  487 RMS= 0.94064E-03 Markov E=    -410.6897011     t=   208018.8
Qu      53107 E=     -382.8195010345 steps=  852 RMS= 0.98789E-03 Markov E=    -410.6897011     t=   208022.6
Qu      53108 E=     -408.1014722976 steps=  510 RMS= 0.86545E-03 Markov E=    -410.6897011     t=   208024.4
Qu      53109 E=     -401.3942738500 steps=  465 RMS= 0.97064E-03 Markov E=    -410.6897011     t=   208026.0
Qu      53110 E=     -408.1014372817 steps=  441 RMS= 0.92527E-03 Markov E=    -410.6897011     t=   208027.5
WARNING - Quench   53111  did not converge
Qu      53111 E=  1644850.8743933570 steps=10000 RMS=  5.9952     Markov E=    -410.6897011     t=   208083.7
Qu      53112 E=     -408.1014643512 steps=  523 RMS= 0.98093E-03 Markov E=    -410.6897011     t=   208085.6
Qu      53113 E=     3261.6170545071 steps=  643 RMS= 0.78953E-03 Markov E=    -410.6897011     t=   208088.1
Qu      53114 E=     -401.5322269226 steps=  407 RMS= 0.86474E-03 Markov E=    -410.6897011     t=   208089.4
Qu      53115 E=     -410.6897218845 steps=  370 RMS= 0.80888E-03 Markov E=    -410.6897011     t=   208090.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53116  did not converge
Qu      53116 E=   557869.0785116225 steps= 4983 RMS= 0.18343E-02 Markov E=    -410.6897219     t=   208119.0
Qu      53117 E=     -408.1431396192 steps=  663 RMS= 0.97994E-03 Markov E=    -410.6897219     t=   208121.6
Qu      53118 E=     -388.0725585775 steps=  517 RMS= 0.93686E-03 Markov E=    -410.6897219     t=   208123.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53119  did not converge
Qu      53119 E=   563057.9708637972 steps= 5351 RMS= 0.10412E-01 Markov E=    -410.6897219     t=   208152.9
Qu      53120 E=     -410.6897297046 steps=  361 RMS= 0.84769E-03 Markov E=    -410.6897219     t=   208154.0
Qu      53121 E=     4465.3956310207 steps=  926 RMS= 0.79966E-03 Markov E=    -410.6897297     t=   208157.8
Qu      53122 E=     -393.9859761614 steps=  846 RMS= 0.93945E-03 Markov E=    -410.6897297     t=   208161.5
Qu      53123 E=     -408.1033517462 steps=  540 RMS= 0.80499E-03 Markov E=    -410.6897297     t=   208163.4
Qu      53124 E=     -410.6897204616 steps=  358 RMS= 0.87004E-03 Markov E=    -410.6897297     t=   208164.5
Qu      53125 E=     -410.6897222576 steps=  481 RMS= 0.97675E-03 Markov E=    -410.6897205     t=   208166.1
Qu      53126 E=     -408.1190109234 steps=  684 RMS= 0.88701E-03 Markov E=    -410.6897223     t=   208168.8
Qu      53127 E=     -404.7770776457 steps=  360 RMS= 0.94704E-03 Markov E=    -410.6897223     t=   208169.9
Qu      53128 E=     -390.0846749384 steps=  693 RMS= 0.91928E-03 Markov E=    -410.6897223     t=   208172.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53129  did not converge
Qu      53129 E=   407366.3337877689 steps= 6522 RMS= 0.86051E-02 Markov E=    -410.6897223     t=   208209.1
Qu      53130 E=     -386.8533995931 steps=  696 RMS= 0.95862E-03 Markov E=    -410.6897223     t=   208211.9
Qu      53131 E=     -399.8549886001 steps=  619 RMS= 0.99936E-03 Markov E=    -410.6897223     t=   208214.3
Qu      53132 E=     -408.1014700104 steps=  471 RMS= 0.96249E-03 Markov E=    -410.6897223     t=   208216.0
Qu      53133 E=     -408.1014311685 steps=  332 RMS= 0.93790E-03 Markov E=    -408.1014700     t=   208216.9
Qu      53134 E=     -410.6897219247 steps=  484 RMS= 0.92470E-03 Markov E=    -408.1014312     t=   208218.6
Qu      53135 E=     -406.6011526529 steps=  500 RMS= 0.83852E-03 Markov E=    -410.6897219     t=   208220.3
Qu      53136 E=     -399.4679673841 steps=  509 RMS= 0.92462E-03 Markov E=    -410.6897219     t=   208222.1
Qu      53137 E=     -408.1033440217 steps=  851 RMS= 0.91021E-03 Markov E=    -410.6897219     t=   208225.9
Qu      53138 E=     -405.5804378737 steps=  566 RMS= 0.92990E-03 Markov E=    -410.6897219     t=   208228.1
Qu      53139 E=     -410.6897253723 steps=  495 RMS= 0.94015E-03 Markov E=    -410.6897219     t=   208229.8
Qu      53140 E=     -406.0502573163 steps=  876 RMS= 0.89354E-03 Markov E=    -410.6897254     t=   208233.6
Qu      53141 E=     -398.9033622284 steps=  633 RMS= 0.75815E-03 Markov E=    -410.6897254     t=   208236.0
Qu      53142 E=     -400.9602995109 steps=  470 RMS= 0.90535E-03 Markov E=    -410.6897254     t=   208237.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      53143 E=     -408.1013914030 steps= 1285 RMS= 0.94064E-03 Markov E=    -400.9602995     t=   208242.6
Qu      53144 E=     -399.1358911832 steps=  484 RMS= 0.89314E-03 Markov E=    -408.1013914     t=   208244.2
Qu      53145 E=     -402.9676192088 steps=  477 RMS= 0.84649E-03 Markov E=    -408.1013914     t=   208245.8
Qu      53146 E=     -410.6896702428 steps=  443 RMS= 0.97934E-03 Markov E=    -408.1013914     t=   208247.3
Qu      53147 E=     -405.0958226760 steps=  493 RMS= 0.89456E-03 Markov E=    -410.6896702     t=   208249.0
Qu      53148 E=     -408.1014561351 steps=  479 RMS= 0.65983E-03 Markov E=    -410.6896702     t=   208250.6
Qu      53149 E=     -408.1014595096 steps=  429 RMS= 0.91197E-03 Markov E=    -408.1014561     t=   208252.0
Qu      53150 E=     -404.8802365356 steps=  539 RMS= 0.86096E-03 Markov E=    -408.1014595     t=   208253.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      53151 E=     -388.3577285703 steps=  538 RMS= 0.89540E-03 Markov E=    -408.1014595     t=   208255.9
Qu      53152 E=     -400.3264521578 steps=  781 RMS= 0.79294E-03 Markov E=    -408.1014595     t=   208259.1
Qu      53153 E=     -408.1014247438 steps=  372 RMS= 0.97384E-03 Markov E=    -408.1014595     t=   208260.2
Qu      53154 E=     -402.4207543560 steps=  563 RMS= 0.93909E-03 Markov E=    -408.1014247     t=   208262.3
Qu      53155 E=     -398.8928778937 steps=  616 RMS= 0.87888E-03 Markov E=    -408.1014247     t=   208264.6
Qu      53156 E=   147602.0609398520 steps= 3738 RMS= 0.95860E-03 Markov E=    -408.1014247     t=   208285.3
Qu      53157 E=     -408.1013292613 steps=  679 RMS= 0.65069E-03 Markov E=    -408.1014247     t=   208288.1
Qu      53158 E=     -393.6338720599 steps=  592 RMS= 0.91033E-03 Markov E=    -408.1013293     t=   208290.4
WARNING - Quench   53159  did not converge
Qu      53159 E=  1014862.1637858380 steps=10000 RMS= 0.42993     Markov E=    -408.1013293     t=   208347.1
Qu      53160 E=     -404.8377426109 steps=  838 RMS= 0.83134E-03 Markov E=    -408.1013293     t=   208350.7
Qu      53161 E=     -408.1014654670 steps=  551 RMS= 0.89037E-03 Markov E=    -408.1013293     t=   208352.7
Qu      53162 E=     -396.0717007806 steps=  810 RMS= 0.95522E-03 Markov E=    -408.1014655     t=   208356.2
Qu      53163 E=     -402.9676305562 steps=  482 RMS= 0.90905E-03 Markov E=    -408.1014655     t=   208357.8
Qu      53164 E=     -407.4372901626 steps=  644 RMS= 0.81430E-03 Markov E=    -408.1014655     t=   208360.3
Qu      53165 E=     -405.5815097212 steps=  843 RMS= 0.81943E-03 Markov E=    -407.4372902     t=   208363.8
Qu      53166 E=     -405.5804497400 steps=  443 RMS= 0.91416E-03 Markov E=    -405.5815097     t=   208365.3
Qu      53167 E=     -393.1541546798 steps=  503 RMS= 0.90629E-03 Markov E=    -405.5804497     t=   208367.0
WARNING - Quench   53168  did not converge
Qu      53168 E=   919922.1124441221 steps=10000 RMS=  2.0766     Markov E=    -405.5804497     t=   208422.3
Qu      53169 E=     -408.1244286712 steps=  687 RMS= 0.97470E-03 Markov E=    -405.5804497     t=   208425.1
Qu      53170 E=     -390.4920688607 steps=  819 RMS= 0.96078E-03 Markov E=    -408.1244287     t=   208428.5
WARNING - Quench   53171  did not converge
Qu      53171 E=   418578.6152634003 steps=10000 RMS= 0.15456E-01 Markov E=    -408.1244287     t=   208484.8
Qu      53172 E=     -411.8676876651 steps=  511 RMS= 0.84693E-03 Markov E=    -408.1244287     t=   208486.6
Qu      53173 E=     -409.4151153226 steps=  457 RMS= 0.81847E-03 Markov E=    -411.8676877     t=   208488.1
Qu      53174 E=     -411.8676790315 steps=  309 RMS= 0.88546E-03 Markov E=    -411.8676877     t=   208488.9
Qu      53175 E=     -404.8652513780 steps=  540 RMS= 0.83788E-03 Markov E=    -411.8676790     t=   208490.9
Qu      53176 E=     2103.1540490881 steps=  619 RMS= 0.84428E-03 Markov E=    -411.8676790     t=   208493.2
Qu      53177 E=     -411.8676377099 steps=  308 RMS= 0.95318E-03 Markov E=    -411.8676790     t=   208494.1
Qu      53178 E=     -400.1530776508 steps=  611 RMS= 0.98827E-03 Markov E=    -411.8676377     t=   208496.4
Qu      53179 E=     -411.8676680753 steps=  403 RMS= 0.80224E-03 Markov E=    -411.8676377     t=   208497.6
Qu      53180 E=     -403.5138739685 steps=  553 RMS= 0.99248E-03 Markov E=    -411.8676681     t=   208499.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53181  did not converge
Qu      53181 E=   407358.7371919350 steps= 4793 RMS= 0.32415E-02 Markov E=    -411.8676681     t=   208525.9
Qu      53182 E=     -408.1244351625 steps=  465 RMS= 0.93646E-03 Markov E=    -411.8676681     t=   208527.5
Qu      53183 E=     -408.1244356875 steps=  561 RMS= 0.79884E-03 Markov E=    -411.8676681     t=   208529.6
Qu      53184 E=     -408.1264316738 steps=  501 RMS= 0.82578E-03 Markov E=    -411.8676681     t=   208531.3
Qu      53185 E=     -408.1244527696 steps=  504 RMS= 0.94667E-03 Markov E=    -411.8676681     t=   208533.1
Qu      53186 E=     -408.1431467264 steps=  602 RMS= 0.87672E-03 Markov E=    -411.8676681     t=   208535.3
Qu      53187 E=     -407.9820676365 steps=  777 RMS= 0.94997E-03 Markov E=    -411.8676681     t=   208538.5
Qu      53188 E=     -401.5176425111 steps=  625 RMS= 0.97551E-03 Markov E=    -411.8676681     t=   208541.0
Qu      53189 E=     -385.6741487984 steps=  737 RMS= 0.82999E-03 Markov E=    -411.8676681     t=   208543.9
Qu      53190 E=     -400.2075670189 steps=  668 RMS= 0.79972E-03 Markov E=    -411.8676681     t=   208546.5
Qu      53191 E=     -411.8676822841 steps=  434 RMS= 0.84231E-03 Markov E=    -411.8676681     t=   208547.9
Qu      53192 E=     -408.1244013529 steps=  433 RMS= 0.94888E-03 Markov E=    -411.8676823     t=   208549.3
Qu      53193 E=     -411.8677024826 steps=  683 RMS= 0.83549E-03 Markov E=    -408.1244014     t=   208552.0
Qu      53194 E=     -411.8676667531 steps=  340 RMS= 0.92466E-03 Markov E=    -411.8677025     t=   208552.9
Qu      53195 E=     -411.8676802199 steps=  373 RMS= 0.87965E-03 Markov E=    -411.8676668     t=   208554.0
Qu      53196 E=     -380.8302934135 steps= 1175 RMS= 0.86492E-03 Markov E=    -411.8676802     t=   208559.5
Qu      53197 E=     -408.1244511834 steps=  506 RMS= 0.96912E-03 Markov E=    -411.8676802     t=   208561.2
Qu      53198 E=     -411.8676704177 steps=  312 RMS= 0.87064E-03 Markov E=    -411.8676802     t=   208562.1
Qu      53199 E=     -411.8641257809 steps=  727 RMS= 0.84584E-03 Markov E=    -411.8676704     t=   208565.0
Qu      53200 E=     -391.1497205163 steps=  829 RMS= 0.73738E-03 Markov E=    -411.8641258     t=   208568.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      53201 E=     -403.8747104524 steps=  638 RMS= 0.94387E-03 Markov E=    -411.8641258     t=   208571.1
Qu      53202 E=     -387.3719095495 steps=  674 RMS= 0.81553E-03 Markov E=    -411.8641258     t=   208573.8
Qu      53203 E=     -403.8746605947 steps=  415 RMS= 0.91234E-03 Markov E=    -411.8641258     t=   208575.1
Qu      53204 E=     -411.8676551530 steps=  367 RMS= 0.95609E-03 Markov E=    -411.8641258     t=   208576.2
Qu      53205 E=     -397.9308705549 steps=  711 RMS= 0.94099E-03 Markov E=    -411.8676552     t=   208579.0
Qu      53206 E=     -406.1665243330 steps=  895 RMS= 0.90984E-03 Markov E=    -411.8676552     t=   208582.9
Qu      53207 E=     -384.1721153912 steps=  561 RMS= 0.89055E-03 Markov E=    -411.8676552     t=   208584.9
Qu      53208 E=     -408.1438376912 steps=  673 RMS= 0.83043E-03 Markov E=    -411.8676552     t=   208587.5
Qu      53209 E=     -411.8676730266 steps=  379 RMS= 0.91013E-03 Markov E=    -411.8676552     t=   208588.7
Qu      53210 E=     -400.3675361998 steps=  454 RMS= 0.77780E-03 Markov E=    -411.8676730     t=   208590.1
Qu      53211 E=     -411.8676776506 steps=  354 RMS= 0.99170E-03 Markov E=    -411.8676730     t=   208591.1
Qu      53212 E=     -381.8782903704 steps=  978 RMS= 0.90207E-03 Markov E=    -411.8676777     t=   208595.5
Qu      53213 E=     -396.6245370679 steps=  694 RMS= 0.81797E-03 Markov E=    -411.8676777     t=   208598.2
Qu      53214 E=     -394.9928510145 steps=  518 RMS= 0.91892E-03 Markov E=    -411.8676777     t=   208600.0
Qu      53215 E=     -411.8676818921 steps=  347 RMS= 0.88696E-03 Markov E=    -411.8676777     t=   208601.0
Qu      53216 E=     -399.8009168566 steps=  709 RMS= 0.95587E-03 Markov E=    -411.8676819     t=   208603.9
Qu      53217 E=     -408.1429564144 steps=  664 RMS= 0.92971E-03 Markov E=    -411.8676819     t=   208606.5
Qu      53218 E=     -408.1286200752 steps=  692 RMS= 0.78296E-03 Markov E=    -411.8676819     t=   208609.3
Qu      53219 E=     -408.1244548213 steps=  477 RMS= 0.96043E-03 Markov E=    -411.8676819     t=   208610.9
Qu      53220 E=     -408.1472838031 steps=  550 RMS= 0.94307E-03 Markov E=    -411.8676819     t=   208612.9
Qu      53221 E=     -411.8676862274 steps=  387 RMS= 0.83741E-03 Markov E=    -411.8676819     t=   208614.0
Qu      53222 E=     -411.8676676669 steps=  336 RMS= 0.98827E-03 Markov E=    -411.8676862     t=   208615.0
Qu      53223 E=     -396.7645231970 steps=  507 RMS= 0.90476E-03 Markov E=    -411.8676677     t=   208616.7
Qu      53224 E=     -408.1343331511 steps=  649 RMS= 0.96132E-03 Markov E=    -411.8676677     t=   208619.2
Qu      53225 E=     -390.4609634040 steps=  663 RMS= 0.82771E-03 Markov E=    -411.8676677     t=   208621.8
Qu      53226 E=     -398.1458513710 steps=  495 RMS= 0.93082E-03 Markov E=    -411.8676677     t=   208623.4
Qu      53227 E=     -395.2627004524 steps=  821 RMS= 0.60385E-03 Markov E=    -411.8676677     t=   208626.8
Qu      53228 E=     -408.1244330965 steps=  708 RMS= 0.99455E-03 Markov E=    -411.8676677     t=   208629.7
Qu      53229 E=     -398.8974943282 steps=  837 RMS= 0.90329E-03 Markov E=    -411.8676677     t=   208633.2
Qu      53230 E=     -379.5104536723 steps=  670 RMS= 0.99742E-03 Markov E=    -411.8676677     t=   208635.9
Qu      53231 E=     2973.9550012095 steps=  652 RMS= 0.69390E-03 Markov E=    -411.8676677     t=   208638.4
Qu      53232 E=     -408.1244016967 steps=  444 RMS= 0.98989E-03 Markov E=    -411.8676677     t=   208639.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53233  did not converge
Qu      53233 E=   563065.2556221668 steps= 6893 RMS= 0.99910E-02 Markov E=    -411.8676677     t=   208678.2
Qu      53234 E=     -411.8677020369 steps= 1122 RMS= 0.47988E-03 Markov E=    -411.8676677     t=   208683.2
Qu      53235 E=     -408.6571615188 steps=  356 RMS= 0.90915E-03 Markov E=    -411.8677020     t=   208684.2
Qu      53236 E=     -389.9528101863 steps=  639 RMS= 0.99384E-03 Markov E=    -411.8677020     t=   208686.7
Qu      53237 E=     -386.6367733354 steps=  750 RMS= 0.79761E-03 Markov E=    -411.8677020     t=   208689.7
Qu      53238 E=     -385.0532291264 steps=  705 RMS= 0.85571E-03 Markov E=    -411.8677020     t=   208692.5
Qu      53239 E=     -394.2395022737 steps=  818 RMS= 0.99253E-03 Markov E=    -411.8677020     t=   208695.9
Qu      53240 E=     -387.6362364978 steps=  564 RMS= 0.99412E-03 Markov E=    -411.8677020     t=   208698.0
WARNING - Quench   53241  did not converge
Qu      53241 E=   971906.2126048304 steps=10000 RMS= 0.71549E-01 Markov E=    -411.8677020     t=   208752.9
Qu      53242 E=     -394.9428195847 steps=  702 RMS= 0.88302E-03 Markov E=    -411.8677020     t=   208755.8
Qu      53243 E=     -412.4822142222 steps=  396 RMS= 0.97802E-03 Markov E=    -411.8677020     t=   208757.0
Qu      53244 E=     -402.7677728202 steps=  719 RMS= 0.93207E-03 Markov E=    -412.4822142     t=   208759.9
Qu      53245 E=     -408.2170847081 steps=  370 RMS= 0.90731E-03 Markov E=    -412.4822142     t=   208761.0
Qu      53246 E=     -391.3174573773 steps=  955 RMS= 0.89266E-03 Markov E=    -412.4822142     t=   208765.2
Qu      53247 E=     -394.8115839640 steps=  467 RMS= 0.83546E-03 Markov E=    -412.4822142     t=   208766.8
Qu      53248 E=     -412.4822290193 steps=  566 RMS= 0.87784E-03 Markov E=    -412.4822142     t=   208768.9
Qu      53249 E=     -412.4822056533 steps=  415 RMS= 0.76185E-03 Markov E=    -412.4822290     t=   208770.2
Qu      53250 E=     -385.1808494764 steps=  828 RMS= 0.65613E-03 Markov E=    -412.4822057     t=   208773.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      53251 E=     -402.1935246993 steps=  514 RMS= 0.93183E-03 Markov E=    -412.4822057     t=   208775.5
Qu      53252 E=     -407.8125761006 steps=  630 RMS= 0.88114E-03 Markov E=    -412.4822057     t=   208778.0
Qu      53253 E=     -407.8121569230 steps=  407 RMS= 0.83944E-03 Markov E=    -412.4822057     t=   208779.3
Qu      53254 E=     -412.4822261751 steps=  340 RMS= 0.69521E-03 Markov E=    -412.4822057     t=   208780.3
Qu      53255 E=     -400.0647274230 steps=  404 RMS= 0.99110E-03 Markov E=    -412.4822262     t=   208781.5
Qu      53256 E=     -412.4822353982 steps=  507 RMS= 0.98288E-03 Markov E=    -412.4822262     t=   208783.3
Qu      53257 E=     -407.8121665777 steps=  478 RMS= 0.99612E-03 Markov E=    -412.4822354     t=   208785.0
Qu      53258 E=     -405.5727996626 steps=  423 RMS= 0.97333E-03 Markov E=    -412.4822354     t=   208786.3
Qu      53259 E=     -407.8121560160 steps=  595 RMS= 0.89853E-03 Markov E=    -412.4822354     t=   208788.6
Qu      53260 E=     -389.3377424259 steps=  685 RMS= 0.95180E-03 Markov E=    -412.4822354     t=   208791.4
Qu      53261 E=     -402.7687968538 steps=  717 RMS= 0.96551E-03 Markov E=    -412.4822354     t=   208794.4
Qu      53262 E=     -407.8087635557 steps=  641 RMS= 0.91090E-03 Markov E=    -412.4822354     t=   208796.9
Qu      53263 E=     -407.8388917104 steps=  583 RMS= 0.93124E-03 Markov E=    -412.4822354     t=   208799.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53264  did not converge
Qu      53264 E=     5769.8456413454 steps=  989 RMS= 0.10207     Markov E=    -412.4822354     t=   208803.8
Qu      53265 E=     -407.8255767440 steps=  498 RMS= 0.73624E-03 Markov E=    -412.4822354     t=   208805.6
Qu      53266 E=     -391.2762664736 steps=  784 RMS= 0.87876E-03 Markov E=    -412.4822354     t=   208809.0
Qu      53267 E=     -404.0491976337 steps=  432 RMS= 0.99997E-03 Markov E=    -412.4822354     t=   208810.3
Qu      53268 E=     -378.2415466560 steps=  826 RMS= 0.96868E-03 Markov E=    -412.4822354     t=   208813.8
Qu      53269 E=     -407.8128653277 steps=  591 RMS= 0.89115E-03 Markov E=    -412.4822354     t=   208816.0
Qu      53270 E=     -384.9457350816 steps=  843 RMS= 0.81715E-03 Markov E=    -412.4822354     t=   208819.6
Qu      53271 E=     -407.8154456038 steps=  517 RMS= 0.95470E-03 Markov E=    -412.4822354     t=   208821.4
Qu      53272 E=     -412.4822291927 steps=  307 RMS= 0.83739E-03 Markov E=    -412.4822354     t=   208822.2
Qu      53273 E=     -394.9214893862 steps=  898 RMS= 0.98427E-03 Markov E=    -412.4822292     t=   208826.1
Qu      53274 E=     -402.8640512201 steps=  555 RMS= 0.99743E-03 Markov E=    -412.4822292     t=   208828.1
Qu      53275 E=     -403.2811057808 steps=  600 RMS= 0.81076E-03 Markov E=    -412.4822292     t=   208830.4
Qu      53276 E=     -410.2877708708 steps=  420 RMS= 0.88047E-03 Markov E=    -412.4822292     t=   208831.7
Qu      53277 E=     -412.4822540277 steps=  474 RMS= 0.64458E-03 Markov E=    -412.4822292     t=   208833.2
Qu      53278 E=     -392.3752183656 steps=  713 RMS= 0.99604E-03 Markov E=    -412.4822540     t=   208836.1
Qu      53279 E=     -407.8255609591 steps=  548 RMS= 0.86774E-03 Markov E=    -412.4822540     t=   208838.1
Qu      53280 E=     -401.4155466521 steps=  474 RMS= 0.99689E-03 Markov E=    -412.4822540     t=   208839.6
Qu      53281 E=     -395.8664513375 steps=  510 RMS= 0.95500E-03 Markov E=    -412.4822540     t=   208841.4
Qu      53282 E=     -411.7760959117 steps=  953 RMS= 0.83820E-03 Markov E=    -412.4822540     t=   208845.5
Qu      53283 E=     -395.5425089902 steps=  673 RMS= 0.75184E-03 Markov E=    -412.4822540     t=   208848.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53284  did not converge
Qu      53284 E=   418579.6008009905 steps= 6422 RMS= 0.46379E-02 Markov E=    -412.4822540     t=   208884.3
Qu      53285 E=     -412.4822016954 steps=  348 RMS= 0.85596E-03 Markov E=    -412.4822540     t=   208885.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53286  did not converge
Qu      53286 E=     -407.8141375475 steps=  990 RMS= 0.49238E-02 Markov E=    -412.4822017     t=   208889.9
Qu      53287 E=     -407.8121647769 steps=  463 RMS= 0.68751E-03 Markov E=    -412.4822017     t=   208891.4
Qu      53288 E=     -405.9329373395 steps=  562 RMS= 0.97652E-03 Markov E=    -412.4822017     t=   208893.5
Qu      53289 E=     -412.4822181347 steps=  338 RMS= 0.92322E-03 Markov E=    -412.4822017     t=   208894.5
Qu      53290 E=     -412.4822171782 steps=  360 RMS= 0.87387E-03 Markov E=    -412.4822181     t=   208895.5
Qu      53291 E=     -405.7694102296 steps=  444 RMS= 0.98077E-03 Markov E=    -412.4822172     t=   208897.0
Qu      53292 E=     -408.1244591539 steps=  608 RMS= 0.93182E-03 Markov E=    -412.4822172     t=   208899.3
Qu      53293 E=     -400.0646939066 steps=  688 RMS= 0.96088E-03 Markov E=    -412.4822172     t=   208902.0
Qu      53294 E=     -397.0477404145 steps=  681 RMS= 0.93997E-03 Markov E=    -412.4822172     t=   208904.7
Qu      53295 E=     -407.8121564985 steps=  442 RMS= 0.92236E-03 Markov E=    -412.4822172     t=   208906.1
Qu      53296 E=     -383.7206418488 steps=  757 RMS= 0.88552E-03 Markov E=    -412.4822172     t=   208909.3
Qu      53297 E=     -408.1244325375 steps=  520 RMS= 0.95094E-03 Markov E=    -412.4822172     t=   208911.2
Qu      53298 E=     -408.1244491104 steps=  420 RMS= 0.86781E-03 Markov E=    -408.1244325     t=   208912.5
Qu      53299 E=     -408.1244549429 steps=  708 RMS= 0.55084E-03 Markov E=    -408.1244491     t=   208915.4
Qu      53300 E=     -408.1243927434 steps=  330 RMS= 0.89661E-03 Markov E=    -408.1244549     t=   208916.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      53301 E=     -390.9381295127 steps=  648 RMS= 0.92497E-03 Markov E=    -408.1243927     t=   208918.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53302  did not converge
Qu      53302 E=   418579.3968902556 steps= 6346 RMS= 0.30219E-02 Markov E=    -408.1243927     t=   208953.7
Qu      53303 E=     -408.1244214664 steps=  434 RMS= 0.84925E-03 Markov E=    -408.1243927     t=   208955.1
Qu      53304 E=     -408.1244128042 steps=  478 RMS= 0.82434E-03 Markov E=    -408.1244215     t=   208956.7
Qu      53305 E=     -411.8677468215 steps=  493 RMS= 0.96745E-03 Markov E=    -408.1244128     t=   208958.4
Qu      53306 E=     3287.2536562649 steps=  694 RMS= 0.91709E-03 Markov E=    -411.8677468     t=   208961.2
Qu      53307 E=     -408.1244351957 steps=  472 RMS= 0.95906E-03 Markov E=    -411.8677468     t=   208962.7
Qu      53308 E=     -411.8676763738 steps=  438 RMS= 0.81637E-03 Markov E=    -411.8677468     t=   208964.1
Qu      53309 E=     -408.1244423579 steps=  446 RMS= 0.89524E-03 Markov E=    -411.8676764     t=   208965.5
Qu      53310 E=     -408.1244514305 steps=  557 RMS= 0.91385E-03 Markov E=    -411.8676764     t=   208967.5
Qu      53311 E=     -400.2075711935 steps=  474 RMS= 0.97725E-03 Markov E=    -411.8676764     t=   208969.1
Qu      53312 E=     -397.1165307667 steps=  831 RMS= 0.78015E-03 Markov E=    -411.8676764     t=   208972.6
Qu      53313 E=     -401.3605281464 steps=  699 RMS= 0.95397E-03 Markov E=    -411.8676764     t=   208975.5
Qu      53314 E=     -397.1053909025 steps=  813 RMS= 0.89147E-03 Markov E=    -411.8676764     t=   208978.9
Qu      53315 E=     -408.1263934758 steps=  470 RMS= 0.97897E-03 Markov E=    -411.8676764     t=   208980.5
Qu      53316 E=     -398.8929788206 steps=  614 RMS= 0.98921E-03 Markov E=    -411.8676764     t=   208982.9
Qu      53317 E=     -406.1636244883 steps=  829 RMS= 0.96732E-03 Markov E=    -411.8676764     t=   208986.6
Qu      53318 E=     -408.1406521060 steps=  526 RMS= 0.92977E-03 Markov E=    -411.8676764     t=   208988.5
Qu      53319 E=     -408.1244199320 steps=  549 RMS= 0.90012E-03 Markov E=    -411.8676764     t=   208990.5
Qu      53320 E=     -409.1182697165 steps=  549 RMS= 0.98780E-03 Markov E=    -411.8676764     t=   208992.5
Qu      53321 E=     -408.1244148104 steps=  484 RMS= 0.97327E-03 Markov E=    -411.8676764     t=   208994.2
Qu      53322 E=     -387.6710769235 steps=  686 RMS= 0.95155E-03 Markov E=    -411.8676764     t=   208997.0
WARNING - Quench   53323  did not converge
Qu      53323 E=   966952.6915224905 steps=10000 RMS=  3.8862     Markov E=    -411.8676764     t=   209052.4
Qu      53324 E=     -384.5712419119 steps=  881 RMS= 0.99891E-03 Markov E=    -411.8676764     t=   209056.0
Qu      53325 E=     -411.8676694652 steps=  422 RMS= 0.91442E-03 Markov E=    -411.8676764     t=   209057.4
Qu      53326 E=     -411.8676996644 steps=  806 RMS= 0.92302E-03 Markov E=    -411.8676695     t=   209060.8
Qu      53327 E=     -411.8676692689 steps=  337 RMS= 0.77448E-03 Markov E=    -411.8676997     t=   209061.7
Qu      53328 E=     -400.2075809024 steps=  469 RMS= 0.78945E-03 Markov E=    -411.8676693     t=   209063.2
Qu      53329 E=     -411.8676796956 steps=  340 RMS= 0.93430E-03 Markov E=    -411.8676693     t=   209064.2
Qu      53330 E=     -408.1242401739 steps=  609 RMS= 0.95262E-03 Markov E=    -411.8676797     t=   209066.5
Qu      53331 E=     -399.9319263233 steps=  703 RMS= 0.69585E-03 Markov E=    -411.8676797     t=   209069.4
Qu      53332 E=     -411.8676816451 steps=  451 RMS= 0.95579E-03 Markov E=    -411.8676797     t=   209070.8
Qu      53333 E=     -408.1540699403 steps=  607 RMS= 0.88287E-03 Markov E=    -411.8676816     t=   209073.1
Qu      53334 E=     -400.1579490218 steps=  490 RMS= 0.86274E-03 Markov E=    -411.8676816     t=   209074.8
Qu      53335 E=     -391.6112922914 steps=  881 RMS= 0.99118E-03 Markov E=    -411.8676816     t=   209078.6
Qu      53336 E=     -400.7813440289 steps=  603 RMS= 0.86541E-03 Markov E=    -411.8676816     t=   209081.0
Qu      53337 E=     -400.0647265838 steps=  612 RMS= 0.98073E-03 Markov E=    -411.8676816     t=   209083.4
Qu      53338 E=     -408.1244344459 steps=  425 RMS= 0.97959E-03 Markov E=    -411.8676816     t=   209084.7
Qu      53339 E=     -410.6897368454 steps=  528 RMS= 0.89335E-03 Markov E=    -411.8676816     t=   209086.6
Qu      53340 E=     -408.1244110090 steps=  746 RMS= 0.87687E-03 Markov E=    -410.6897368     t=   209089.8
Qu      53341 E=     -391.3460212826 steps=  682 RMS= 0.91767E-03 Markov E=    -410.6897368     t=   209092.6
Qu      53342 E=     -408.1014783169 steps=  480 RMS= 0.71953E-03 Markov E=    -410.6897368     t=   209094.2
Qu      53343 E=     -408.1014491595 steps=  491 RMS= 0.94993E-03 Markov E=    -410.6897368     t=   209096.0
Qu      53344 E=     3292.2472786624 steps=  770 RMS= 0.95855E-03 Markov E=    -410.6897368     t=   209099.3
Qu      53345 E=     -408.1244396359 steps=  663 RMS= 0.80231E-03 Markov E=    -410.6897368     t=   209102.0
Qu      53346 E=     -397.6365058652 steps=  902 RMS= 0.57482E-03 Markov E=    -410.6897368     t=   209106.0
Qu      53347 E=     -410.6897383793 steps=  406 RMS= 0.85356E-03 Markov E=    -410.6897368     t=   209107.2
Qu      53348 E=     -410.6897302016 steps=  342 RMS= 0.82823E-03 Markov E=    -410.6897384     t=   209108.2
Qu      53349 E=     -388.8928825097 steps=  827 RMS= 0.75883E-03 Markov E=    -410.6897302     t=   209111.6
Qu      53350 E=     -408.1014637784 steps=  531 RMS= 0.83604E-03 Markov E=    -410.6897302     t=   209113.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      53351 E=     -408.1014684771 steps=  433 RMS= 0.82259E-03 Markov E=    -408.1014638     t=   209114.9
Qu      53352 E=     -403.3252090844 steps=  594 RMS= 0.95335E-03 Markov E=    -408.1014685     t=   209117.1
Qu      53353 E=     -407.4373536100 steps=  489 RMS= 0.94655E-03 Markov E=    -408.1014685     t=   209118.8
Qu      53354 E=     -405.5804464419 steps=  419 RMS= 0.96204E-03 Markov E=    -408.1014685     t=   209120.1
Qu      53355 E=     -410.6901872962 steps=  535 RMS= 0.95303E-03 Markov E=    -408.1014685     t=   209122.0
Qu      53356 E=     -401.7352833795 steps=  488 RMS= 0.97092E-03 Markov E=    -410.6901873     t=   209123.7
Qu      53357 E=     -410.6897292889 steps=  391 RMS= 0.81021E-03 Markov E=    -410.6901873     t=   209124.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53358  did not converge
Qu      53358 E=   557884.4004331212 steps= 5535 RMS= 0.87600E-02 Markov E=    -410.6897293     t=   209155.4
Qu      53359 E=     -404.7311243204 steps=  486 RMS= 0.91685E-03 Markov E=    -410.6897293     t=   209157.0
Qu      53360 E=     -411.8676748650 steps=  485 RMS= 0.85440E-03 Markov E=    -410.6897293     t=   209158.6
Qu      53361 E=     -408.1244909752 steps=  629 RMS= 0.95124E-03 Markov E=    -411.8676749     t=   209161.0
Qu      53362 E=     -387.1808851551 steps=  583 RMS= 0.85598E-03 Markov E=    -411.8676749     t=   209163.1
Qu      53363 E=     -408.1244537117 steps=  511 RMS= 0.97286E-03 Markov E=    -411.8676749     t=   209164.9
Qu      53364 E=     -408.1244254872 steps=  397 RMS= 0.85152E-03 Markov E=    -408.1244537     t=   209166.1
Qu      53365 E=     -403.8746530167 steps=  475 RMS= 0.79244E-03 Markov E=    -408.1244255     t=   209167.7
Qu      53366 E=     -373.4313148310 steps=  499 RMS= 0.96149E-03 Markov E=    -403.8746530     t=   209169.4
Qu      53367 E=     -403.8746661993 steps=  435 RMS= 0.97825E-03 Markov E=    -403.8746530     t=   209170.9
Qu      53368 E=     -409.0449002169 steps=  759 RMS= 0.71408E-03 Markov E=    -403.8746662     t=   209173.9
Qu      53369 E=     -402.6438186848 steps=  649 RMS= 0.96881E-03 Markov E=    -409.0449002     t=   209176.5
Qu      53370 E=     -404.2264441927 steps=  446 RMS= 0.92719E-03 Markov E=    -409.0449002     t=   209177.9
Qu      53371 E=     -409.0183669325 steps=  325 RMS= 0.95774E-03 Markov E=    -409.0449002     t=   209178.8
Qu      53372 E=     -409.0183955827 steps=  388 RMS= 0.72308E-03 Markov E=    -409.0183669     t=   209180.0
Qu      53373 E=     -397.1517513073 steps=  702 RMS= 0.86447E-03 Markov E=    -409.0183956     t=   209182.9
Qu      53374 E=     -388.1721686662 steps=  869 RMS= 0.59646E-03 Markov E=    -409.0183956     t=   209186.5
Qu      53375 E=     -399.0876355073 steps=  657 RMS= 0.95289E-03 Markov E=    -409.0183956     t=   209189.2
Qu      53376 E=     -409.0184119453 steps=  415 RMS= 0.87622E-03 Markov E=    -409.0183956     t=   209190.4
Qu      53377 E=     -396.1663250757 steps=  650 RMS= 0.77192E-03 Markov E=    -409.0184119     t=   209192.9
Qu      53378 E=     -392.7449804823 steps=  610 RMS= 0.97533E-03 Markov E=    -409.0184119     t=   209195.2
Qu      53379 E=     -402.6435082171 steps=  501 RMS= 0.99645E-03 Markov E=    -409.0184119     t=   209197.0
Qu      53380 E=     2079.7209490133 steps=  414 RMS= 0.75500E-03 Markov E=    -409.0184119     t=   209198.2
Qu      53381 E=     -401.3221949331 steps=  407 RMS= 0.74832E-03 Markov E=    -409.0184119     t=   209199.5
Qu      53382 E=     -395.8843254785 steps=  711 RMS= 0.80510E-03 Markov E=    -409.0184119     t=   209202.3
Qu      53383 E=     -409.0184204265 steps=  351 RMS= 0.93617E-03 Markov E=    -409.0184119     t=   209203.3
Qu      53384 E=     -401.3222315722 steps=  491 RMS= 0.69411E-03 Markov E=    -409.0184204     t=   209205.0
Qu      53385 E=     -402.6433218647 steps=  642 RMS= 0.95753E-03 Markov E=    -409.0184204     t=   209207.4
Qu      53386 E=     -407.4369502758 steps=  448 RMS= 0.85250E-03 Markov E=    -409.0184204     t=   209208.9
Qu      53387 E=     -407.4369537161 steps=  440 RMS= 0.98551E-03 Markov E=    -407.4369503     t=   209210.3
Qu      53388 E=     -396.0529878365 steps=  835 RMS= 0.97229E-03 Markov E=    -407.4369537     t=   209213.8
Qu      53389 E=     -396.2799877851 steps=  969 RMS= 0.82874E-03 Markov E=    -407.4369537     t=   209218.2
Qu      53390 E=     -392.3666213248 steps=  654 RMS= 0.94192E-03 Markov E=    -407.4369537     t=   209220.8
Qu      53391 E=     -396.0623245376 steps=  529 RMS= 0.92426E-03 Markov E=    -407.4369537     t=   209222.6
WARNING - Quench   53392  did not converge
Qu      53392 E=   940242.5346215073 steps=10000 RMS=  4.2145     Markov E=    -407.4369537     t=   209277.9
Qu      53393 E=     -404.6295673397 steps=  347 RMS= 0.83884E-03 Markov E=    -407.4369537     t=   209278.9
Qu      53394 E=     2090.9308390016 steps=  505 RMS= 0.75179E-03 Markov E=    -407.4369537     t=   209280.6
Qu      53395 E=     -396.7151493821 steps=  638 RMS= 0.96522E-03 Markov E=    -407.4369537     t=   209283.1
Qu      53396 E=     -399.4994593683 steps=  370 RMS= 0.96621E-03 Markov E=    -407.4369537     t=   209284.2
Qu      53397 E=     -407.4369496292 steps=  361 RMS= 0.80968E-03 Markov E=    -407.4369537     t=   209285.2
Qu      53398 E=     -394.4299137655 steps=  687 RMS= 0.91301E-03 Markov E=    -407.4369496     t=   209287.9
Qu      53399 E=     -401.3407916384 steps=  385 RMS= 0.84136E-03 Markov E=    -407.4369496     t=   209289.1
Qu      53400 E=     -394.1410327877 steps=  849 RMS= 0.74391E-03 Markov E=    -407.4369496     t=   209292.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      53401 E=     -399.4998524850 steps=  554 RMS= 0.96544E-03 Markov E=    -407.4369496     t=   209294.6
Qu      53402 E=     -391.3043628148 steps=  409 RMS= 0.98628E-03 Markov E=    -407.4369496     t=   209295.9
Qu      53403 E=     -407.4369279402 steps=  421 RMS= 0.92830E-03 Markov E=    -407.4369496     t=   209297.2
Qu      53404 E=     -407.4369459379 steps=  399 RMS= 0.83188E-03 Markov E=    -407.4369279     t=   209298.4
Qu      53405 E=     -394.1149936145 steps=  636 RMS= 0.61865E-03 Markov E=    -407.4369459     t=   209300.8
Qu      53406 E=     -407.4369280213 steps=  348 RMS= 0.95893E-03 Markov E=    -407.4369459     t=   209301.8
Qu      53407 E=     -390.2444673367 steps=  692 RMS= 0.85092E-03 Markov E=    -407.4369280     t=   209304.5
Qu      53408 E=     -395.0634867592 steps=  594 RMS= 0.90228E-03 Markov E=    -407.4369280     t=   209306.7
Qu      53409 E=     -407.4369067672 steps=  304 RMS= 0.94036E-03 Markov E=    -407.4369280     t=   209307.5
Qu      53410 E=     -407.4369483070 steps=  363 RMS= 0.72494E-03 Markov E=    -407.4369068     t=   209308.6
Qu      53411 E=     -407.4369521846 steps=  424 RMS= 0.69223E-03 Markov E=    -407.4369483     t=   209309.9
Qu      53412 E=     -389.0711581638 steps=  689 RMS= 0.93948E-03 Markov E=    -407.4369522     t=   209312.6
Qu      53413 E=     -403.1243933847 steps=  381 RMS= 0.78145E-03 Markov E=    -407.4369522     t=   209313.8
Qu      53414 E=     2960.8896673384 steps=  543 RMS= 0.99638E-03 Markov E=    -407.4369522     t=   209315.7
Qu      53415 E=     -396.0623425409 steps=  654 RMS= 0.97293E-03 Markov E=    -407.4369522     t=   209318.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53416  did not converge
Qu      53416 E=  1740582.0650987870 steps= 7707 RMS= 0.63980E-01 Markov E=    -407.4369522     t=   209360.7
Qu      53417 E=     -403.1244118619 steps=  383 RMS= 0.98655E-03 Markov E=    -407.4369522     t=   209361.8
Qu      53418 E=     -387.6529311261 steps=  509 RMS= 0.93794E-03 Markov E=    -407.4369522     t=   209363.5
Qu      53419 E=     -399.7327899498 steps=  792 RMS= 0.88615E-03 Markov E=    -407.4369522     t=   209366.7
Qu      53420 E=     -401.0330996602 steps=  714 RMS= 0.93535E-03 Markov E=    -407.4369522     t=   209369.6
Qu      53421 E=     -398.8064686585 steps=  859 RMS= 0.92263E-03 Markov E=    -407.4369522     t=   209373.3
Qu      53422 E=     -407.4369347016 steps=  448 RMS= 0.78617E-03 Markov E=    -407.4369522     t=   209374.8
Qu      53423 E=     -407.4369368936 steps=  343 RMS= 0.75237E-03 Markov E=    -407.4369347     t=   209375.7
Qu      53424 E=     -407.4369475128 steps=  353 RMS= 0.78634E-03 Markov E=    -407.4369369     t=   209376.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53425  did not converge
Qu      53425 E=   407366.4803543709 steps= 6878 RMS= 0.25232E-02 Markov E=    -407.4369475     t=   209415.9
Qu      53426 E=     -402.8573355514 steps=  518 RMS= 0.96816E-03 Markov E=    -407.4369475     t=   209417.7
Qu      53427 E=     -392.7186908179 steps=  619 RMS= 0.88101E-03 Markov E=    -407.4369475     t=   209420.0
Qu      53428 E=     -401.0438958584 steps=  485 RMS= 0.88777E-03 Markov E=    -407.4369475     t=   209421.7
Qu      53429 E=     -399.4993199003 steps=  392 RMS= 0.99164E-03 Markov E=    -407.4369475     t=   209422.8
Qu      53430 E=     -407.4369412202 steps=  609 RMS= 0.87988E-03 Markov E=    -407.4369475     t=   209425.1
Qu      53431 E=     -407.4369233863 steps=  332 RMS= 0.92906E-03 Markov E=    -407.4369412     t=   209426.1
Qu      53432 E=     -401.0439078630 steps=  528 RMS= 0.71216E-03 Markov E=    -407.4369234     t=   209428.0
Qu      53433 E=     -399.4994482589 steps=  368 RMS= 0.98436E-03 Markov E=    -407.4369234     t=   209429.0
Qu      53434 E=     -391.3043567770 steps=  443 RMS= 0.84319E-03 Markov E=    -407.4369234     t=   209430.5
Qu      53435 E=     -396.0170717292 steps=  493 RMS= 0.99719E-03 Markov E=    -407.4369234     t=   209432.2
Qu      53436 E=     -395.3930831169 steps=  924 RMS= 0.48520E-03 Markov E=    -407.4369234     t=   209436.3
Qu      53437 E=     -383.6958485147 steps=  525 RMS= 0.90048E-03 Markov E=    -407.4369234     t=   209438.1
Qu      53438 E=     -362.4017362014 steps=  671 RMS= 0.97766E-03 Markov E=    -407.4369234     t=   209440.7
Qu      53439 E=     -401.0282302946 steps=  811 RMS= 0.99463E-03 Markov E=    -407.4369234     t=   209444.2
Qu      53440 E=     -401.0438341573 steps=  700 RMS= 0.95019E-03 Markov E=    -407.4369234     t=   209447.0
Qu      53441 E=     -401.0439150377 steps=  412 RMS= 0.70134E-03 Markov E=    -407.4369234     t=   209448.3
Qu      53442 E=     -407.4369416618 steps=  327 RMS= 0.94596E-03 Markov E=    -407.4369234     t=   209449.2
Qu      53443 E=     -399.4944960571 steps=  571 RMS= 0.91322E-03 Markov E=    -407.4369417     t=   209451.2
Qu      53444 E=     -407.4369619650 steps=  638 RMS= 0.85168E-03 Markov E=    -407.4369417     t=   209453.8
Qu      53445 E=     -407.4369433992 steps=  468 RMS= 0.97278E-03 Markov E=    -407.4369620     t=   209455.4
Qu      53446 E=     -396.2888002089 steps=  912 RMS= 0.85164E-03 Markov E=    -407.4369434     t=   209459.4
Qu      53447 E=     -399.4994505142 steps=  446 RMS= 0.95559E-03 Markov E=    -407.4369434     t=   209460.9
Qu      53448 E=     -396.0620882224 steps=  728 RMS= 0.83993E-03 Markov E=    -407.4369434     t=   209464.0
Qu      53449 E=     -401.0313499002 steps=  822 RMS= 0.73858E-03 Markov E=    -407.4369434     t=   209467.6
Qu      53450 E=     -394.1148285082 steps=  658 RMS= 0.83888E-03 Markov E=    -407.4369434     t=   209470.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      53451 E=     -402.6435499508 steps=  489 RMS= 0.87320E-03 Markov E=    -407.4369434     t=   209471.9
Qu      53452 E=     -407.4369265257 steps=  342 RMS= 0.88779E-03 Markov E=    -407.4369434     t=   209472.8
Qu      53453 E=     -401.0439069715 steps=  497 RMS= 0.74804E-03 Markov E=    -407.4369265     t=   209474.6
Qu      53454 E=     -394.1149903390 steps=  490 RMS= 0.86155E-03 Markov E=    -407.4369265     t=   209476.3
Qu      53455 E=     -390.1702875501 steps= 1020 RMS= 0.83600E-03 Markov E=    -407.4369265     t=   209481.0
Qu      53456 E=     -407.4369101970 steps=  350 RMS= 0.90066E-03 Markov E=    -407.4369265     t=   209482.0
Qu      53457 E=     -396.0585257658 steps=  663 RMS= 0.88720E-03 Markov E=    -407.4369102     t=   209484.7
Qu      53458 E=     -396.0530814492 steps=  644 RMS= 0.82459E-03 Markov E=    -407.4369102     t=   209487.3
Qu      53459 E=     -389.4907029485 steps=  511 RMS= 0.93684E-03 Markov E=    -407.4369102     t=   209489.1
Qu      53460 E=     -401.0330842797 steps=  539 RMS= 0.91666E-03 Markov E=    -407.4369102     t=   209491.1
Qu      53461 E=     -386.9100525248 steps=  440 RMS= 0.95028E-03 Markov E=    -407.4369102     t=   209492.5
Qu      53462 E=     2105.7203094632 steps=  699 RMS= 0.82721E-03 Markov E=    -407.4369102     t=   209495.4
Qu      53463 E=     -398.7393766476 steps=  464 RMS= 0.93646E-03 Markov E=    -407.4369102     t=   209496.9
Qu      53464 E=     -393.8994441351 steps=  860 RMS= 0.95522E-03 Markov E=    -407.4369102     t=   209500.7
Qu      53465 E=     -407.4369307528 steps=  405 RMS= 0.90098E-03 Markov E=    -407.4369102     t=   209501.9
Qu      53466 E=     -399.4994593322 steps=  360 RMS= 0.91958E-03 Markov E=    -407.4369308     t=   209502.9
Qu      53467 E=     -401.0282064244 steps=  602 RMS= 0.98415E-03 Markov E=    -407.4369308     t=   209505.2
Qu      53468 E=     -387.4847366770 steps=  849 RMS= 0.94715E-03 Markov E=    -407.4369308     t=   209508.8
Qu      53469 E=     -407.4369176870 steps=  831 RMS= 0.78472E-03 Markov E=    -407.4369308     t=   209512.4
Qu      53470 E=     -401.0438917799 steps=  410 RMS= 0.80702E-03 Markov E=    -407.4369177     t=   209513.7
Qu      53471 E=     -402.6435643359 steps=  653 RMS= 0.43076E-03 Markov E=    -407.4369177     t=   209516.4
Qu      53472 E=     -390.3613206223 steps=  789 RMS= 0.84568E-03 Markov E=    -407.4369177     t=   209519.7
Qu      53473 E=     -407.4369468192 steps=  382 RMS= 0.77666E-03 Markov E=    -407.4369177     t=   209520.8
Qu      53474 E=     -402.9238414287 steps=  465 RMS= 0.89596E-03 Markov E=    -407.4369468     t=   209522.4
Qu      53475 E=     -397.6162682293 steps=  364 RMS= 0.89276E-03 Markov E=    -407.4369468     t=   209523.5
Qu      53476 E=     -401.0448723468 steps=  649 RMS= 0.86363E-03 Markov E=    -407.4369468     t=   209526.1
Qu      53477 E=     -407.4369531775 steps=  341 RMS= 0.91106E-03 Markov E=    -407.4369468     t=   209527.1
Qu      53478 E=     -402.9101708231 steps=  686 RMS= 0.93436E-03 Markov E=    -407.4369532     t=   209529.9
Qu      53479 E=     -392.2179234469 steps=  482 RMS= 0.89727E-03 Markov E=    -407.4369532     t=   209531.6
Qu      53480 E=     -395.9676900173 steps=  648 RMS= 0.93891E-03 Markov E=    -407.4369532     t=   209534.1
Qu      53481 E=     -407.4370036610 steps=  461 RMS= 0.64164E-03 Markov E=    -407.4369532     t=   209535.6
Qu      53482 E=     -382.5380146618 steps=  906 RMS= 0.90793E-03 Markov E=    -407.4370037     t=   209539.7
Qu      53483 E=     -401.0269798942 steps=  490 RMS= 0.79400E-03 Markov E=    -407.4370037     t=   209541.4
Qu      53484 E=     -401.0441098634 steps=  830 RMS= 0.85499E-03 Markov E=    -407.4370037     t=   209545.0
Qu      53485 E=     -408.1238588332 steps=  491 RMS= 0.98838E-03 Markov E=    -407.4370037     t=   209546.7
Qu      53486 E=     -400.8318808563 steps=  461 RMS= 0.92650E-03 Markov E=    -408.1238588     t=   209548.2
Qu      53487 E=     -404.8965380361 steps=  360 RMS= 0.97785E-03 Markov E=    -408.1238588     t=   209549.3
Qu      53488 E=     -404.8965412363 steps=  307 RMS= 0.92510E-03 Markov E=    -404.8965380     t=   209550.1
Qu      53489 E=     -404.8964995476 steps=  335 RMS= 0.81753E-03 Markov E=    -404.8965412     t=   209551.0
Qu      53490 E=     -404.8965416595 steps=  382 RMS= 0.95938E-03 Markov E=    -404.8964995     t=   209552.2
Qu      53491 E=     -399.9822281912 steps=  694 RMS= 0.87603E-03 Markov E=    -404.8965417     t=   209555.0
Qu      53492 E=     -404.8965616909 steps=  348 RMS= 0.86795E-03 Markov E=    -404.8965417     t=   209556.0
Qu      53493 E=     -404.8965526621 steps=  505 RMS= 0.87547E-03 Markov E=    -404.8965617     t=   209557.7
Qu      53494 E=     -398.1881199846 steps=  420 RMS= 0.76749E-03 Markov E=    -404.8965527     t=   209559.1
Qu      53495 E=     -404.8965383112 steps=  334 RMS= 0.79352E-03 Markov E=    -404.8965527     t=   209560.0
Qu      53496 E=     2965.4576851212 steps=  481 RMS= 0.90492E-03 Markov E=    -404.8965383     t=   209561.6
Qu      53497 E=     -398.3447482953 steps=  493 RMS= 0.89805E-03 Markov E=    -404.8965383     t=   209563.3
Qu      53498 E=     -399.0903336796 steps=  577 RMS= 0.96710E-03 Markov E=    -404.8965383     t=   209565.5
Qu      53499 E=     -399.9822706258 steps=  633 RMS= 0.82850E-03 Markov E=    -404.8965383     t=   209568.0
Qu      53500 E=     -395.1202825078 steps=  448 RMS= 0.79205E-03 Markov E=    -404.8965383     t=   209569.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      53501 E=     -400.5210085627 steps=  735 RMS= 0.87747E-03 Markov E=    -404.8965383     t=   209572.5
Qu      53502 E=     -393.3111320431 steps=  757 RMS= 0.77278E-03 Markov E=    -404.8965383     t=   209575.6
Qu      53503 E=     -404.8965692966 steps=  576 RMS= 0.99076E-03 Markov E=    -404.8965383     t=   209577.8
Qu      53504 E=     -398.9645038016 steps=  495 RMS= 0.96645E-03 Markov E=    -404.8965693     t=   209579.5
Qu      53505 E=     -404.8965665144 steps=  379 RMS= 0.74615E-03 Markov E=    -404.8965693     t=   209580.6
Qu      53506 E=     -400.5193349789 steps=  906 RMS= 0.87884E-03 Markov E=    -404.8965665     t=   209584.5
Qu      53507 E=     -395.9620080650 steps=  641 RMS= 0.99103E-03 Markov E=    -404.8965665     t=   209587.0
Qu      53508 E=     -401.1740604708 steps=  670 RMS= 0.83690E-03 Markov E=    -404.8965665     t=   209589.7
Qu      53509 E=     -388.4175566323 steps=  644 RMS= 0.76968E-03 Markov E=    -404.8965665     t=   209592.1
Qu      53510 E=     -395.1644598461 steps=  369 RMS= 0.96040E-03 Markov E=    -404.8965665     t=   209593.2
Qu      53511 E=     -404.8965373217 steps=  385 RMS= 0.97047E-03 Markov E=    -404.8965665     t=   209594.3
Qu      53512 E=     -406.0100945252 steps=  406 RMS= 0.74524E-03 Markov E=    -404.8965373     t=   209595.6
Qu      53513 E=     -400.3400126200 steps=  542 RMS= 0.90249E-03 Markov E=    -406.0100945     t=   209597.5
Qu      53514 E=     -399.3955939104 steps=  543 RMS= 0.97076E-03 Markov E=    -406.0100945     t=   209599.4
Qu      53515 E=     2962.1990856374 steps=  498 RMS= 0.58043E-03 Markov E=    -406.0100945     t=   209601.2
Qu      53516 E=     -406.0100755082 steps=  322 RMS= 0.96359E-03 Markov E=    -406.0100945     t=   209602.0
Qu      53517 E=     -381.5330941032 steps=  881 RMS= 0.86246E-03 Markov E=    -406.0100755     t=   209606.0
Qu      53518 E=     -406.0100666965 steps=  358 RMS= 0.82203E-03 Markov E=    -406.0100755     t=   209607.0
Qu      53519 E=     -398.5886248448 steps=  829 RMS= 0.77807E-03 Markov E=    -406.0100667     t=   209610.6
WARNING - Quench   53520  did not converge
Qu      53520 E=   919923.8213886252 steps=10000 RMS= 0.77125E-01 Markov E=    -406.0100667     t=   209667.0
Qu      53521 E=     -400.3399979078 steps=  607 RMS= 0.82518E-03 Markov E=    -406.0100667     t=   209669.4
Qu      53522 E=     -400.3400029315 steps=  481 RMS= 0.96602E-03 Markov E=    -406.0100667     t=   209671.0
Qu      53523 E=     -394.3894337462 steps=  645 RMS= 0.67657E-03 Markov E=    -406.0100667     t=   209673.4
Qu      53524 E=     -406.0100313731 steps=  349 RMS= 0.93543E-03 Markov E=    -406.0100667     t=   209674.4
Qu      53525 E=     -395.7644933514 steps=  802 RMS= 0.91103E-03 Markov E=    -406.0100314     t=   209677.8
Qu      53526 E=     -400.8988003364 steps=  368 RMS= 0.99516E-03 Markov E=    -406.0100314     t=   209678.8
Qu      53527 E=     -390.4117531162 steps=  498 RMS= 0.97474E-03 Markov E=    -406.0100314     t=   209680.6
Qu      53528 E=     -389.6408425349 steps=  751 RMS= 0.90220E-03 Markov E=    -406.0100314     t=   209683.6
Qu      53529 E=     -406.0100945591 steps=  340 RMS= 0.81248E-03 Markov E=    -406.0100314     t=   209684.6
Qu      53530 E=     -400.3400110156 steps=  436 RMS= 0.91919E-03 Markov E=    -406.0100946     t=   209685.9
Qu      53531 E=     -405.5334355195 steps=  399 RMS= 0.97768E-03 Markov E=    -406.0100946     t=   209687.1
Qu      53532 E=     -389.1875797209 steps=  672 RMS= 0.73366E-03 Markov E=    -405.5334355     t=   209689.9
Qu      53533 E=     -398.6010272844 steps=  703 RMS= 0.94080E-03 Markov E=    -405.5334355     t=   209692.7
Qu      53534 E=     -398.0395798306 steps=  470 RMS= 0.99144E-03 Markov E=    -405.5334355     t=   209694.3
Qu      53535 E=     -405.5334117008 steps=  377 RMS= 0.89033E-03 Markov E=    -405.5334355     t=   209695.4
Qu      53536 E=     -390.7503453790 steps=  813 RMS= 0.86275E-03 Markov E=    -405.5334117     t=   209698.8
Qu      53537 E=     -401.4005352286 steps=  440 RMS= 0.86025E-03 Markov E=    -405.5334117     t=   209700.3
Qu      53538 E=     -401.4015073039 steps=  624 RMS= 0.95140E-03 Markov E=    -405.5334117     t=   209702.7
Qu      53539 E=     -400.3826207724 steps=  586 RMS= 0.88150E-03 Markov E=    -405.5334117     t=   209705.0
Qu      53540 E=     -400.8988815154 steps=  477 RMS= 0.93987E-03 Markov E=    -400.3826208     t=   209706.6
Qu      53541 E=     -398.6010768373 steps=  804 RMS= 0.89352E-03 Markov E=    -400.8988815     t=   209710.1
Qu      53542 E=     -400.2448507321 steps=  365 RMS= 0.98733E-03 Markov E=    -398.6010768     t=   209711.2
Qu      53543 E=     -400.3422771722 steps=  513 RMS= 0.87522E-03 Markov E=    -400.2448507     t=   209713.0
Qu      53544 E=     -398.0959008661 steps=  483 RMS= 0.85083E-03 Markov E=    -400.3422772     t=   209714.7
Qu      53545 E=     -398.0958582203 steps=  493 RMS= 0.92773E-03 Markov E=    -398.0959009     t=   209716.4
Qu      53546 E=     -402.0469663755 steps=  581 RMS= 0.98723E-03 Markov E=    -398.0958582     t=   209718.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53547  did not converge
Qu      53547 E=   557869.5642543017 steps= 6457 RMS= 0.33219E-01 Markov E=    -402.0469664     t=   209755.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53548  did not converge
Qu      53548 E=   557867.0821571649 steps= 4747 RMS= 0.66236E-02 Markov E=    -402.0469664     t=   209781.4
Qu      53549 E=     -402.1123937735 steps=  482 RMS= 0.81645E-03 Markov E=    -402.0469664     t=   209783.0
Qu      53550 E=     -402.1123600921 steps=  432 RMS= 0.83330E-03 Markov E=    -402.1123938     t=   209784.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      53551 E=     -402.1123854164 steps=  514 RMS= 0.97262E-03 Markov E=    -402.1123601     t=   209786.2
Qu      53552 E=     -402.1123933752 steps=  478 RMS= 0.94732E-03 Markov E=    -402.1123854     t=   209787.8
Qu      53553 E=     -402.1123877398 steps=  458 RMS= 0.98099E-03 Markov E=    -402.1123934     t=   209789.4
Qu      53554 E=     -398.0065204512 steps=  417 RMS= 0.82936E-03 Markov E=    -402.1123877     t=   209790.7
Qu      53555 E=     -402.1123950200 steps=  425 RMS= 0.93954E-03 Markov E=    -402.1123877     t=   209792.0
Qu      53556 E=     -402.1123867626 steps=  465 RMS= 0.94423E-03 Markov E=    -402.1123950     t=   209793.6
Qu      53557 E=     -396.4493941580 steps=  452 RMS= 0.58734E-03 Markov E=    -402.1123868     t=   209795.1
Qu      53558 E=     -402.1123508788 steps=  469 RMS= 0.78823E-03 Markov E=    -402.1123868     t=   209796.7
Qu      53559 E=     -402.1123684188 steps=  422 RMS= 0.91473E-03 Markov E=    -402.1123509     t=   209798.0
Qu      53560 E=     -402.1123685008 steps=  637 RMS= 0.68630E-03 Markov E=    -402.1123684     t=   209800.6
Qu      53561 E=     -402.1123934521 steps=  384 RMS= 0.89072E-03 Markov E=    -402.1123685     t=   209801.8
Qu      53562 E=     -391.2438084663 steps=  618 RMS= 0.94074E-03 Markov E=    -402.1123935     t=   209804.1
Qu      53563 E=     -402.1123220446 steps=  367 RMS= 0.98012E-03 Markov E=    -402.1123935     t=   209805.2
Qu      53564 E=     -390.4926624020 steps=  713 RMS= 0.91588E-03 Markov E=    -402.1123220     t=   209808.2
Qu      53565 E=     -402.1213237080 steps=  643 RMS= 0.96402E-03 Markov E=    -402.1123220     t=   209810.8
Qu      53566 E=     -403.1029380569 steps=  409 RMS= 0.97262E-03 Markov E=    -402.1213237     t=   209812.1
Qu      53567 E=     -398.1194499369 steps=  519 RMS= 0.96251E-03 Markov E=    -403.1029381     t=   209813.9
Qu      53568 E=     -381.4412799565 steps=  732 RMS= 0.85493E-03 Markov E=    -403.1029381     t=   209816.8
Qu      53569 E=     -402.1123845252 steps=  578 RMS= 0.96652E-03 Markov E=    -403.1029381     t=   209819.0
Qu      53570 E=     -402.1123670241 steps=  382 RMS= 0.93628E-03 Markov E=    -402.1123845     t=   209820.1
Qu      53571 E=     -390.8116692374 steps=  505 RMS= 0.85426E-03 Markov E=    -402.1123670     t=   209821.9
Qu      53572 E=     -392.3777892026 steps=  728 RMS= 0.99139E-03 Markov E=    -402.1123670     t=   209824.9
Qu      53573 E=     -402.1211527664 steps=  493 RMS= 0.76294E-03 Markov E=    -402.1123670     t=   209826.6
Qu      53574 E=     -402.1124006877 steps=  365 RMS= 0.54990E-03 Markov E=    -402.1211528     t=   209827.7
Qu      53575 E=     -392.1649515205 steps=  780 RMS= 0.73991E-03 Markov E=    -402.1124007     t=   209831.1
Qu      53576 E=     -402.1169125556 steps=  628 RMS= 0.98135E-03 Markov E=    -402.1124007     t=   209833.5
Qu      53577 E=     -392.1496581454 steps=  498 RMS= 0.75809E-03 Markov E=    -402.1169126     t=   209835.3
Qu      53578 E=     -402.1123896621 steps=  639 RMS= 0.85315E-03 Markov E=    -402.1169126     t=   209837.9
WARNING - Quench   53579  did not converge
Qu      53579 E=   971906.2406864477 steps=10000 RMS= 0.14963     Markov E=    -402.1123897     t=   209894.1
Qu      53580 E=     -402.1123647256 steps=  417 RMS= 0.84409E-03 Markov E=    -402.1123897     t=   209895.4
Qu      53581 E=     -402.1123540254 steps=  468 RMS= 0.86887E-03 Markov E=    -402.1123647     t=   209896.9
Qu      53582 E=     -402.1124009945 steps=  589 RMS= 0.91560E-03 Markov E=    -402.1123540     t=   209899.1
Qu      53583 E=     -396.4493693242 steps=  454 RMS= 0.98431E-03 Markov E=    -402.1124010     t=   209900.6
Qu      53584 E=     -392.4760820238 steps=  695 RMS= 0.86024E-03 Markov E=    -402.1124010     t=   209903.5
Qu      53585 E=     -398.9886894880 steps=  777 RMS= 0.98703E-03 Markov E=    -402.1124010     t=   209906.6
Qu      53586 E=     -402.1124002957 steps=  458 RMS= 0.86590E-03 Markov E=    -398.9886895     t=   209908.1
Qu      53587 E=     -400.1478791971 steps=  545 RMS= 0.90913E-03 Markov E=    -402.1124003     t=   209910.0
Qu      53588 E=     -402.1123657691 steps=  422 RMS= 0.99359E-03 Markov E=    -402.1124003     t=   209911.4
Qu      53589 E=     -402.1124019959 steps=  516 RMS= 0.83549E-03 Markov E=    -402.1123658     t=   209913.2
Qu      53590 E=     -402.1128664977 steps=  727 RMS= 0.93715E-03 Markov E=    -402.1124020     t=   209916.0
Qu      53591 E=     -402.1123929141 steps=  488 RMS= 0.82746E-03 Markov E=    -402.1128665     t=   209917.7
Qu      53592 E=     -402.1123993094 steps=  472 RMS= 0.65168E-03 Markov E=    -402.1123929     t=   209919.3
Qu      53593 E=     -398.0255136177 steps=  493 RMS= 0.99864E-03 Markov E=    -402.1123993     t=   209921.0
Qu      53594 E=     -402.1123384711 steps=  442 RMS= 0.88813E-03 Markov E=    -402.1123993     t=   209922.5
Qu      53595 E=     -400.0482528581 steps=  768 RMS= 0.80795E-03 Markov E=    -402.1123385     t=   209925.6
Qu      53596 E=     -402.1123852162 steps=  409 RMS= 0.70220E-03 Markov E=    -402.1123385     t=   209926.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53597  did not converge
Qu      53597 E=     -323.7487422694 steps=  995 RMS= 0.35410E-02 Markov E=    -402.1123852     t=   209931.5
Qu      53598 E=     -402.1123977691 steps=  390 RMS= 0.70949E-03 Markov E=    -402.1123852     t=   209932.7
Qu      53599 E=     -402.1123905498 steps=  490 RMS= 0.97130E-03 Markov E=    -402.1123978     t=   209934.4
Qu      53600 E=     -388.5081751653 steps=  705 RMS= 0.90731E-03 Markov E=    -402.1123905     t=   209937.3
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      53601 E=     -402.1123615475 steps=  392 RMS= 0.99939E-03 Markov E=    -402.1123905     t=   209938.6
Qu      53602 E=     -402.1211659769 steps=  524 RMS= 0.83977E-03 Markov E=    -402.1123615     t=   209940.5
Qu      53603 E=     -402.1123710914 steps=  454 RMS= 0.84416E-03 Markov E=    -402.1211660     t=   209942.0
Qu      53604 E=     -402.1123949573 steps=  447 RMS= 0.83400E-03 Markov E=    -402.1123711     t=   209943.4
Qu      53605 E=     -402.1123783649 steps=  444 RMS= 0.90436E-03 Markov E=    -402.1123950     t=   209944.9
Qu      53606 E=     -402.1124033125 steps=  454 RMS= 0.74508E-03 Markov E=    -402.1123784     t=   209946.4
Qu      53607 E=     -402.1123755213 steps=  401 RMS= 0.78362E-03 Markov E=    -402.1124033     t=   209947.7
Qu      53608 E=     -401.3838977735 steps=  562 RMS= 0.89066E-03 Markov E=    -402.1123755     t=   209949.8
Qu      53609 E=     -392.2169583432 steps=  379 RMS= 0.96608E-03 Markov E=    -401.3838978     t=   209950.9
Qu      53610 E=     -401.9066800803 steps=  622 RMS= 0.94799E-03 Markov E=    -401.3838978     t=   209953.4
Qu      53611 E=     -401.8901705178 steps=  709 RMS= 0.94156E-03 Markov E=    -401.9066801     t=   209956.3
Qu      53612 E=     -375.1762314040 steps=  658 RMS= 0.75709E-03 Markov E=    -401.8901705     t=   209958.9
Qu      53613 E=     -396.8020494985 steps=  854 RMS= 0.66556E-03 Markov E=    -401.8901705     t=   209962.8
Qu      53614 E=     -404.9447033282 steps=  448 RMS= 0.93288E-03 Markov E=    -401.8901705     t=   209964.2
Qu      53615 E=     -400.1497742499 steps=  725 RMS= 0.73734E-03 Markov E=    -404.9447033     t=   209967.2
Qu      53616 E=     -395.7045650409 steps=  544 RMS= 0.92534E-03 Markov E=    -404.9447033     t=   209969.2
Qu      53617 E=     -404.9447026691 steps=  434 RMS= 0.99579E-03 Markov E=    -404.9447033     t=   209970.7
Qu      53618 E=     2976.9678337180 steps=  787 RMS= 0.98804E-03 Markov E=    -404.9447027     t=   209974.0
Qu      53619 E=     -392.7859131989 steps=  889 RMS= 0.68014E-03 Markov E=    -404.9447027     t=   209977.8
Qu      53620 E=     -401.9066817315 steps=  475 RMS= 0.96401E-03 Markov E=    -404.9447027     t=   209979.4
Qu      53621 E=     -401.6323580276 steps=  691 RMS= 0.89309E-03 Markov E=    -404.9447027     t=   209982.2
Qu      53622 E=     -397.4760854305 steps=  533 RMS= 0.99413E-03 Markov E=    -404.9447027     t=   209984.1
Qu      53623 E=     -401.9066876207 steps=  604 RMS= 0.85336E-03 Markov E=    -404.9447027     t=   209986.4
Qu      53624 E=     -389.4434649527 steps=  844 RMS= 0.68160E-03 Markov E=    -404.9447027     t=   209989.9
Qu      53625 E=     -404.9447133191 steps=  505 RMS= 0.90610E-03 Markov E=    -404.9447027     t=   209991.7
Qu      53626 E=     -389.9963816763 steps=  691 RMS= 0.58513E-03 Markov E=    -404.9447133     t=   209994.4
Qu      53627 E=     -404.9446911666 steps=  347 RMS= 0.90519E-03 Markov E=    -404.9447133     t=   209995.4
Qu      53628 E=     -384.0770017860 steps=  673 RMS= 0.90678E-03 Markov E=    -404.9446912     t=   209998.0
Qu      53629 E=     -401.9067408112 steps=  953 RMS= 0.92709E-03 Markov E=    -404.9446912     t=   210002.1
Qu      53630 E=     -392.2802133220 steps=  419 RMS= 0.84558E-03 Markov E=    -401.9067408     t=   210003.5
Qu      53631 E=     -387.5638608082 steps=  500 RMS= 0.76230E-03 Markov E=    -401.9067408     t=   210005.2
Qu      53632 E=     -392.2806623551 steps=  609 RMS= 0.92252E-03 Markov E=    -401.9067408     t=   210007.5
Qu      53633 E=     -401.9066390429 steps=  413 RMS= 0.92743E-03 Markov E=    -401.9067408     t=   210008.8
Qu      53634 E=     -392.9724060502 steps=  486 RMS= 0.92518E-03 Markov E=    -401.9066390     t=   210010.4
Qu      53635 E=     -384.9497881526 steps=  905 RMS= 0.71654E-03 Markov E=    -401.9066390     t=   210014.4
Qu      53636 E=     -401.9067045709 steps=  605 RMS= 0.89822E-03 Markov E=    -401.9066390     t=   210016.7
Qu      53637 E=     -401.9066635158 steps=  539 RMS= 0.93212E-03 Markov E=    -401.9067046     t=   210018.6
Qu      53638 E=     -394.0394507224 steps=  738 RMS= 0.75263E-03 Markov E=    -401.9066635     t=   210021.7
Qu      53639 E=     -401.6143074443 steps=  728 RMS= 0.90583E-03 Markov E=    -401.9066635     t=   210024.7
Qu      53640 E=     -397.6485355066 steps=  391 RMS= 0.96993E-03 Markov E=    -401.6143074     t=   210025.9
Qu      53641 E=     -395.1410747955 steps=  551 RMS= 0.98311E-03 Markov E=    -401.6143074     t=   210027.9
Qu      53642 E=     -405.3276328346 steps=  509 RMS= 0.92037E-03 Markov E=    -401.6143074     t=   210029.7
Qu      53643 E=     -392.4388541191 steps=  512 RMS= 0.85681E-03 Markov E=    -405.3276328     t=   210031.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53644  did not converge
Qu      53644 E=   557941.1048691650 steps= 7848 RMS= 0.51938E-02 Markov E=    -405.3276328     t=   210075.3
Qu      53645 E=     -401.3585542995 steps=  454 RMS= 0.67359E-03 Markov E=    -405.3276328     t=   210076.8
Qu      53646 E=     -390.2627742263 steps=  606 RMS= 0.88996E-03 Markov E=    -405.3276328     t=   210079.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53647  did not converge
Qu      53647 E=   407367.3396659169 steps= 8995 RMS= 0.28690E-02 Markov E=    -405.3276328     t=   210130.5
Qu      53648 E=     -401.6143371156 steps=  525 RMS= 0.79501E-03 Markov E=    -405.3276328     t=   210132.4
Qu      53649 E=     -391.7073530218 steps=  609 RMS= 0.86005E-03 Markov E=    -405.3276328     t=   210134.8
Qu      53650 E=     -389.9994781758 steps=  835 RMS= 0.79172E-03 Markov E=    -405.3276328     t=   210138.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      53651 E=     -367.6688096720 steps= 1024 RMS= 0.86457E-03 Markov E=    -405.3276328     t=   210143.2
Qu      53652 E=     -397.1034526896 steps=  511 RMS= 0.86188E-03 Markov E=    -405.3276328     t=   210145.0
Qu      53653 E=     -400.5577835280 steps=  846 RMS= 0.97100E-03 Markov E=    -405.3276328     t=   210148.5
Qu      53654 E=     -393.4073225791 steps=  658 RMS= 0.90688E-03 Markov E=    -405.3276328     t=   210151.2
Qu      53655 E=     -405.3276185860 steps=  423 RMS= 0.88149E-03 Markov E=    -405.3276328     t=   210152.5
Qu      53656 E=     -393.2694241102 steps=  497 RMS= 0.76634E-03 Markov E=    -405.3276186     t=   210154.3
Qu      53657 E=     -393.6446068460 steps=  751 RMS= 0.58858E-03 Markov E=    -405.3276186     t=   210157.5
Qu      53658 E=     -405.3275683651 steps=  304 RMS= 0.96875E-03 Markov E=    -405.3276186     t=   210158.3
Qu      53659 E=     -401.4570357776 steps=  536 RMS= 0.93830E-03 Markov E=    -405.3275684     t=   210160.3
Qu      53660 E=     -401.4423078917 steps=  456 RMS= 0.92384E-03 Markov E=    -401.4570358     t=   210161.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53661  did not converge
Qu      53661 E=     -401.4091537013 steps=  995 RMS= 0.66014E-01 Markov E=    -401.4423079     t=   210166.5
Qu      53662 E=     -401.4423689611 steps=  536 RMS= 0.91485E-03 Markov E=    -401.4091537     t=   210168.5
Qu      53663 E=     -391.8205144817 steps=  704 RMS= 0.96360E-03 Markov E=    -401.4423690     t=   210171.3
Qu      53664 E=     -391.8182194784 steps=  658 RMS= 0.77798E-03 Markov E=    -401.4423690     t=   210174.0
Qu      53665 E=     -393.0112904490 steps=  703 RMS= 0.78004E-03 Markov E=    -401.4423690     t=   210176.9
Qu      53666 E=     -401.4423644192 steps=  422 RMS= 0.81153E-03 Markov E=    -401.4423690     t=   210178.2
Qu      53667 E=     -401.4423547147 steps=  533 RMS= 0.94484E-03 Markov E=    -401.4423644     t=   210180.2
WARNING - Quench   53668  did not converge
Qu      53668 E=   940245.7836261805 steps=10000 RMS=  14.199     Markov E=    -401.4423547     t=   210236.2
Qu      53669 E=     -398.1218830851 steps=  446 RMS= 0.94184E-03 Markov E=    -401.4423547     t=   210237.6
Qu      53670 E=     -384.9355354866 steps=  701 RMS= 0.79204E-03 Markov E=    -401.4423547     t=   210240.4
Qu      53671 E=     -401.4423547312 steps=  468 RMS= 0.99337E-03 Markov E=    -401.4423547     t=   210242.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53672  did not converge
Qu      53672 E=  1644856.5542099300 steps= 7637 RMS= 0.95516E-01 Markov E=    -401.4423547     t=   210285.2
Qu      53673 E=     -390.3363231728 steps=  490 RMS= 0.92193E-03 Markov E=    -401.4423547     t=   210286.8
Qu      53674 E=     -401.4423197752 steps=  490 RMS= 0.89268E-03 Markov E=    -401.4423547     t=   210288.5
Qu      53675 E=   161531.6326058008 steps= 5043 RMS= 0.87234E-03 Markov E=    -401.4423198     t=   210316.1
Qu      53676 E=     -397.4075861210 steps=  544 RMS= 0.94445E-03 Markov E=    -401.4423198     t=   210318.1
Qu      53677 E=     -398.1218511006 steps=  442 RMS= 0.86631E-03 Markov E=    -401.4423198     t=   210319.5
Qu      53678 E=     -396.1540244604 steps=  581 RMS= 0.97939E-03 Markov E=    -401.4423198     t=   210321.7
Qu      53679 E=     -392.6590731724 steps=  611 RMS= 0.84219E-03 Markov E=    -401.4423198     t=   210324.0
Qu      53680 E=     -384.5829818318 steps=  724 RMS= 0.98943E-03 Markov E=    -401.4423198     t=   210327.0
Qu      53681 E=     -396.9176688180 steps=  388 RMS= 0.83526E-03 Markov E=    -401.4423198     t=   210328.1
Qu      53682 E=     -392.3806506217 steps=  665 RMS= 0.89174E-03 Markov E=    -401.4423198     t=   210330.7
Qu      53683 E=     -385.9265723955 steps=  405 RMS= 0.96086E-03 Markov E=    -401.4423198     t=   210331.9
Qu      53684 E=     -390.9696098910 steps=  954 RMS= 0.77791E-03 Markov E=    -401.4423198     t=   210336.0
Qu      53685 E=     -397.4205446987 steps=  677 RMS= 0.88791E-03 Markov E=    -401.4423198     t=   210338.6
Qu      53686 E=     -402.4523457514 steps=  820 RMS= 0.70838E-03 Markov E=    -401.4423198     t=   210342.1
Qu      53687 E=     -402.4664811784 steps=  612 RMS= 0.96631E-03 Markov E=    -402.4523458     t=   210344.5
Qu      53688 E=     -379.5445874217 steps=  770 RMS= 0.68717E-03 Markov E=    -402.4664812     t=   210347.7
Qu      53689 E=     -402.9147469985 steps=  518 RMS= 0.96698E-03 Markov E=    -402.4664812     t=   210349.5
Qu      53690 E=     -391.3424924062 steps=  470 RMS= 0.88630E-03 Markov E=    -402.9147470     t=   210351.0
Qu      53691 E=     -388.9280876945 steps=  639 RMS= 0.88769E-03 Markov E=    -402.9147470     t=   210353.5
Qu      53692 E=     -406.5930158697 steps=  637 RMS= 0.95322E-03 Markov E=    -402.9147470     t=   210355.9
Qu      53693 E=     -406.5922408941 steps=  343 RMS= 0.96225E-03 Markov E=    -406.5930159     t=   210356.9
Qu      53694 E=     -396.1201629955 steps=  564 RMS= 0.71757E-03 Markov E=    -406.5922409     t=   210358.9
Qu      53695 E=     -406.5922455828 steps=  348 RMS= 0.77067E-03 Markov E=    -406.5922409     t=   210360.0
Qu      53696 E=     -406.5922640849 steps=  463 RMS= 0.92607E-03 Markov E=    -406.5922456     t=   210361.5
Qu      53697 E=     -402.9180207597 steps=  519 RMS= 0.92674E-03 Markov E=    -406.5922641     t=   210363.3
Qu      53698 E=     -402.9180305636 steps=  502 RMS= 0.95177E-03 Markov E=    -406.5922641     t=   210365.1
Qu      53699 E=     -402.9180334021 steps=  444 RMS= 0.85602E-03 Markov E=    -406.5922641     t=   210366.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53700  did not converge
Qu      53700 E=   418585.9135992404 steps= 7835 RMS= 0.37889E-02 Markov E=    -406.5922641     t=   210411.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      53701 E=     -406.5922586467 steps=  710 RMS= 0.77427E-03 Markov E=    -406.5922641     t=   210414.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53702  did not converge
Qu      53702 E=  1644858.4869212320 steps= 9690 RMS= 0.16389E-01 Markov E=    -406.5922586     t=   210469.9
Qu      53703 E=     -383.6063368076 steps=  708 RMS= 0.86196E-03 Markov E=    -406.5922586     t=   210472.8
Qu      53704 E=     -392.2860655725 steps=  808 RMS= 0.92186E-03 Markov E=    -406.5922586     t=   210476.3
Qu      53705 E=     -389.5838135687 steps=  405 RMS= 0.99609E-03 Markov E=    -406.5922586     t=   210477.5
Qu      53706 E=     -402.9178376014 steps=  976 RMS= 0.67483E-03 Markov E=    -406.5922586     t=   210482.0
Qu      53707 E=     -394.7380191688 steps=  484 RMS= 0.64169E-03 Markov E=    -406.5922586     t=   210483.6
Qu      53708 E=     -392.9374791527 steps=  510 RMS= 0.99650E-03 Markov E=    -406.5922586     t=   210485.5
Qu      53709 E=     -406.5922397238 steps=  366 RMS= 0.94859E-03 Markov E=    -406.5922586     t=   210486.6
Qu      53710 E=     -395.4970774624 steps=  783 RMS= 0.94743E-03 Markov E=    -406.5922397     t=   210489.8
Qu      53711 E=     -398.4421975142 steps=  614 RMS= 0.94201E-03 Markov E=    -406.5922397     t=   210492.2
Qu      53712 E=     -402.9180421596 steps=  628 RMS= 0.72962E-03 Markov E=    -406.5922397     t=   210494.6
Qu      53713 E=     -391.8827492281 steps=  653 RMS= 0.66422E-03 Markov E=    -406.5922397     t=   210497.0
Qu      53714 E=     -406.5922171261 steps=  362 RMS= 0.90744E-03 Markov E=    -406.5922397     t=   210498.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53715  did not converge
Qu      53715 E=   418576.7792316112 steps= 5079 RMS= 0.70839E-02 Markov E=    -406.5922171     t=   210526.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53716  did not converge
Qu      53716 E=   559255.4893054173 steps=  177 RMS=  318.22     Markov E=    -406.5922171     t=   210527.9
TRP   2 in SEG  1 has failed the amide bond check with angle60.412 IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      53717 E=     -406.5922227722 steps=  391 RMS= 0.92471E-03 Markov E=    -406.5922171     t=   210529.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53718  did not converge
Qu      53718 E=   407366.6339099071 steps= 5165 RMS= 0.60107E-02 Markov E=    -406.5922228     t=   210558.6
Qu      53719 E=     -390.8371874298 steps=  614 RMS= 0.76956E-03 Markov E=    -406.5922228     t=   210560.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53720  did not converge
Qu      53720 E=   161443.6230317221 steps= 5205 RMS= 0.20639E-02 Markov E=    -406.5922228     t=   210589.6
Qu      53721 E=     -390.4193704792 steps=  486 RMS= 0.94439E-03 Markov E=    -406.5922228     t=   210591.2
Qu      53722 E=     -402.9180187771 steps=  424 RMS= 0.99504E-03 Markov E=    -406.5922228     t=   210592.6
Qu      53723 E=     -388.2601189236 steps=  741 RMS= 0.86766E-03 Markov E=    -406.5922228     t=   210595.6
Qu      53724 E=     -381.4810416894 steps=  530 RMS= 0.98525E-03 Markov E=    -406.5922228     t=   210597.5
Qu      53725 E=     -394.8991443935 steps=  608 RMS= 0.82909E-03 Markov E=    -406.5922228     t=   210599.8
Qu      53726 E=     -398.4720426747 steps=  601 RMS= 0.99373E-03 Markov E=    -406.5922228     t=   210602.1
Qu      53727 E=     -392.2912604148 steps=  777 RMS= 0.77936E-03 Markov E=    -406.5922228     t=   210605.4
Qu      53728 E=     -403.1169504771 steps=  406 RMS= 0.87993E-03 Markov E=    -406.5922228     t=   210606.6
Qu      53729 E=     -406.5922461914 steps=  343 RMS= 0.62570E-03 Markov E=    -406.5922228     t=   210607.6
Qu      53730 E=     -402.9359035163 steps=  521 RMS= 0.94319E-03 Markov E=    -406.5922462     t=   210609.4
Qu      53731 E=     -407.2987549749 steps=  505 RMS= 0.97317E-03 Markov E=    -406.5922462     t=   210611.2
Qu      53732 E=     -407.2988163745 steps=  951 RMS= 0.97513E-03 Markov E=    -407.2987550     t=   210615.5
Qu      53733 E=     -383.7384805868 steps=  690 RMS= 0.83251E-03 Markov E=    -407.2988164     t=   210618.2
Qu      53734 E=     -402.6156461863 steps=  473 RMS= 0.87472E-03 Markov E=    -407.2988164     t=   210619.8
Qu      53735 E=     -387.0071758136 steps=  581 RMS= 0.86936E-03 Markov E=    -407.2988164     t=   210622.0
Qu      53736 E=     -402.6156448193 steps=  396 RMS= 0.88651E-03 Markov E=    -407.2988164     t=   210623.3
Qu      53737 E=     -382.2478420769 steps=  639 RMS= 0.81322E-03 Markov E=    -407.2988164     t=   210625.7
Qu      53738 E=     -391.2843804371 steps=  928 RMS= 0.83900E-03 Markov E=    -407.2988164     t=   210630.0
Qu      53739 E=     -394.9980938335 steps=  630 RMS= 0.83611E-03 Markov E=    -407.2988164     t=   210632.4
Qu      53740 E=     -402.6155810981 steps=  783 RMS= 0.91417E-03 Markov E=    -407.2988164     t=   210635.7
Qu      53741 E=     -391.0327600338 steps=  648 RMS= 0.80495E-03 Markov E=    -407.2988164     t=   210638.2
Qu      53742 E=     -402.6156365172 steps=  480 RMS= 0.92799E-03 Markov E=    -407.2988164     t=   210639.8
Qu      53743 E=     -394.9048211832 steps=  587 RMS= 0.85448E-03 Markov E=    -407.2988164     t=   210642.1
Qu      53744 E=     -407.2986845685 steps=  323 RMS= 0.93317E-03 Markov E=    -407.2988164     t=   210643.0
Qu      53745 E=     -384.7136664636 steps=  531 RMS= 0.83207E-03 Markov E=    -407.2986846     t=   210644.9
Qu      53746 E=     -407.2992218060 steps=  733 RMS= 0.89391E-03 Markov E=    -407.2986846     t=   210647.9
Qu      53747 E=     4450.3048326386 steps=  669 RMS= 0.84440E-03 Markov E=    -407.2992218     t=   210650.6
Qu      53748 E=     -400.5657208556 steps=  566 RMS= 0.95148E-03 Markov E=    -407.2992218     t=   210652.7
Qu      53749 E=     -387.2903929519 steps=  746 RMS= 0.95214E-03 Markov E=    -407.2992218     t=   210655.8
Qu      53750 E=     -397.2364407201 steps=  706 RMS= 0.95449E-03 Markov E=    -407.2992218     t=   210658.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      53751 E=     -407.2987302473 steps=  445 RMS= 0.73774E-03 Markov E=    -407.2992218     t=   210660.1
Qu      53752 E=     -382.4272389644 steps=  826 RMS= 0.78002E-03 Markov E=    -407.2987302     t=   210663.7
Qu      53753 E=     -396.7038192511 steps=  416 RMS= 0.89447E-03 Markov E=    -407.2987302     t=   210665.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53754  did not converge
Qu      53754 E=   401910.1459779348 steps= 4219 RMS= 0.67574E-02 Markov E=    -407.2987302     t=   210688.4
Qu      53755 E=     -387.2560053713 steps=  856 RMS= 0.95738E-03 Markov E=    -407.2987302     t=   210692.2
Qu      53756 E=     -396.6985264254 steps=  827 RMS= 0.57733E-03 Markov E=    -407.2987302     t=   210695.9
Qu      53757 E=     -394.1151746574 steps=  769 RMS= 0.89180E-03 Markov E=    -407.2987302     t=   210699.1
Qu      53758 E=     -406.9358128460 steps=  886 RMS= 0.70535E-03 Markov E=    -407.2987302     t=   210703.1
Qu      53759 E=     -391.3911162565 steps=  828 RMS= 0.97782E-03 Markov E=    -406.9358128     t=   210706.6
Qu      53760 E=     -406.9358030119 steps=  360 RMS= 0.78239E-03 Markov E=    -406.9358128     t=   210707.7
Qu      53761 E=     -394.7637519271 steps=  445 RMS= 0.95129E-03 Markov E=    -406.9358030     t=   210709.1
Qu      53762 E=     -400.0932431361 steps=  373 RMS= 0.85336E-03 Markov E=    -406.9358030     t=   210710.2
Qu      53763 E=     -402.5104049629 steps=  347 RMS= 0.98943E-03 Markov E=    -406.9358030     t=   210711.1
Qu      53764 E=     -406.9358287673 steps=  495 RMS= 0.90938E-03 Markov E=    -402.5104050     t=   210712.8
Qu      53765 E=     -396.8116196717 steps=  451 RMS= 0.85099E-03 Markov E=    -406.9358288     t=   210714.3
Qu      53766 E=     -384.4174231188 steps=  688 RMS= 0.83627E-03 Markov E=    -406.9358288     t=   210717.0
Qu      53767 E=     -406.9358127525 steps=  398 RMS= 0.67377E-03 Markov E=    -406.9358288     t=   210718.2
Qu      53768 E=     -402.6156592932 steps=  524 RMS= 0.95137E-03 Markov E=    -406.9358128     t=   210720.0
Qu      53769 E=     -404.4187696265 steps=  843 RMS= 0.88632E-03 Markov E=    -402.6156593     t=   210723.6
WARNING - Quench   53770  did not converge
Qu      53770 E=   971906.6784045357 steps=10000 RMS= 0.16946     Markov E=    -404.4187696     t=   210780.2
Qu      53771 E=     2971.4129005909 steps=  936 RMS= 0.94370E-03 Markov E=    -404.4187696     t=   210784.4
Qu      53772 E=     -396.0979408249 steps=  623 RMS= 0.87506E-03 Markov E=    -404.4187696     t=   210786.9
Qu      53773 E=   161442.1081211394 steps= 4664 RMS= 0.85999E-03 Markov E=    -404.4187696     t=   210812.9
Qu      53774 E=     -404.3865573109 steps=  700 RMS= 0.63220E-03 Markov E=    -404.4187696     t=   210815.6
Qu      53775 E=     -394.3202538659 steps=  603 RMS= 0.90300E-03 Markov E=    -404.3865573     t=   210818.0
Qu      53776 E=     -404.4151838306 steps=  339 RMS= 0.90298E-03 Markov E=    -404.3865573     t=   210818.9
Qu      53777 E=     -396.3201047229 steps=  420 RMS= 0.93038E-03 Markov E=    -404.4151838     t=   210820.2
Qu      53778 E=     -376.7394095535 steps=  775 RMS= 0.77207E-03 Markov E=    -404.4151838     t=   210823.5
Qu      53779 E=     -404.4151928304 steps=  353 RMS= 0.98329E-03 Markov E=    -404.4151838     t=   210824.5
Qu      53780 E=     -399.9957345922 steps=  373 RMS= 0.99905E-03 Markov E=    -404.4151928     t=   210825.6
Qu      53781 E=     -396.0979624633 steps=  536 RMS= 0.80285E-03 Markov E=    -404.4151928     t=   210827.6
Qu      53782 E=     -404.4151953329 steps=  346 RMS= 0.95590E-03 Markov E=    -404.4151928     t=   210828.6
Qu      53783 E=     -393.5439517470 steps=  497 RMS= 0.77587E-03 Markov E=    -404.4151953     t=   210830.4
Qu      53784 E=     -387.6824117709 steps=  702 RMS= 0.89414E-03 Markov E=    -404.4151953     t=   210833.3
Qu      53785 E=     -397.0945769433 steps=  566 RMS= 0.99567E-03 Markov E=    -404.4151953     t=   210835.5
Qu      53786 E=     -390.6453322902 steps=  616 RMS= 0.91986E-03 Markov E=    -404.4151953     t=   210837.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53787  did not converge
Qu      53787 E=   705970.1076178183 steps= 7385 RMS= 0.21379E-02 Markov E=    -404.4151953     t=   210878.8
Qu      53788 E=     -381.8777629507 steps=  498 RMS= 0.84612E-03 Markov E=    -404.4151953     t=   210880.6
Qu      53789 E=     -404.4152009041 steps=  453 RMS= 0.97936E-03 Markov E=    -404.4151953     t=   210882.1
Qu      53790 E=     -390.7011864574 steps=  804 RMS= 0.81837E-03 Markov E=    -404.4152009     t=   210885.5
Qu      53791 E=     -403.6713439657 steps=  490 RMS= 0.85123E-03 Markov E=    -404.4152009     t=   210887.3
Qu      53792 E=     -404.4151790015 steps=  320 RMS= 0.98141E-03 Markov E=    -404.4152009     t=   210888.1
Qu      53793 E=     -393.5439452143 steps=  364 RMS= 0.65651E-03 Markov E=    -404.4151790     t=   210889.2
Qu      53794 E=     -392.4598366818 steps=  480 RMS= 0.91941E-03 Markov E=    -404.4151790     t=   210890.9
Qu      53795 E=     -383.2210710221 steps=  646 RMS= 0.74582E-03 Markov E=    -404.4151790     t=   210893.4
Qu      53796 E=     -391.6875480266 steps=  635 RMS= 0.81862E-03 Markov E=    -404.4151790     t=   210895.9
Qu      53797 E=     -390.9684744066 steps=  795 RMS= 0.81658E-03 Markov E=    -404.4151790     t=   210899.3
Qu      53798 E=     -395.0212968676 steps=  560 RMS= 0.76922E-03 Markov E=    -404.4151790     t=   210901.4
Qu      53799 E=     -396.3201201737 steps=  649 RMS= 0.95832E-03 Markov E=    -404.4151790     t=   210904.0
Qu      53800 E=     -396.0979536866 steps=  490 RMS= 0.93183E-03 Markov E=    -404.4151790     t=   210905.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      53801 E=     -391.5453770269 steps=  644 RMS= 0.94209E-03 Markov E=    -404.4151790     t=   210908.3
Qu      53802 E=     -389.6193276032 steps=  667 RMS= 0.93781E-03 Markov E=    -404.4151790     t=   210910.9
Qu      53803 E=     -404.4151755911 steps=  257 RMS= 0.97475E-03 Markov E=    -404.4151790     t=   210911.5
WARNING - Quench   53804  did not converge
Qu      53804 E=  1644846.6894631000 steps=10000 RMS=  4.1387     Markov E=    -404.4151756     t=   210968.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53805  did not converge
Qu      53805 E=     -389.0796419726 steps=  992 RMS= 0.75293E-02 Markov E=    -404.4151756     t=   210973.2
Qu      53806 E=     -393.3996060892 steps=  350 RMS= 0.91952E-03 Markov E=    -404.4151756     t=   210974.1
Qu      53807 E=     -395.0212939766 steps=  465 RMS= 0.96219E-03 Markov E=    -404.4151756     t=   210975.7
Qu      53808 E=     -387.6228549299 steps=  697 RMS= 0.74510E-03 Markov E=    -404.4151756     t=   210978.4
Qu      53809 E=     -395.0212983023 steps=  508 RMS= 0.73756E-03 Markov E=    -404.4151756     t=   210980.2
Qu      53810 E=     -395.0214465698 steps=  832 RMS= 0.97061E-03 Markov E=    -404.4151756     t=   210983.8
Qu      53811 E=     -395.0212707409 steps=  466 RMS= 0.99860E-03 Markov E=    -404.4151756     t=   210985.3
Qu      53812 E=     -404.4151974954 steps=  378 RMS= 0.81329E-03 Markov E=    -404.4151756     t=   210986.4
Qu      53813 E=     -404.4203649758 steps=  619 RMS= 0.94557E-03 Markov E=    -404.4151975     t=   210988.7
Qu      53814 E=     -396.3201020318 steps=  493 RMS= 0.96579E-03 Markov E=    -404.4203650     t=   210990.4
Qu      53815 E=     -390.8668284260 steps=  648 RMS= 0.96174E-03 Markov E=    -404.4203650     t=   210992.9
Qu      53816 E=     -404.4151766296 steps=  294 RMS= 0.90741E-03 Markov E=    -404.4203650     t=   210993.7
Qu      53817 E=     -396.3283189212 steps=  651 RMS= 0.88327E-03 Markov E=    -404.4151766     t=   210996.2
Qu      53818 E=     -390.1589803715 steps=  655 RMS= 0.92854E-03 Markov E=    -404.4151766     t=   210998.7
Qu      53819 E=     -404.4151954088 steps=  424 RMS= 0.93837E-03 Markov E=    -404.4151766     t=   211000.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53820  did not converge
Qu      53820 E=   564370.1732772471 steps= 9432 RMS= 0.11985E-01 Markov E=    -404.4151954     t=   211053.1
Qu      53821 E=     -375.9677603375 steps=  912 RMS= 0.73438E-03 Markov E=    -404.4151954     t=   211057.2
Qu      53822 E=     -404.4151601529 steps=  347 RMS= 0.84506E-03 Markov E=    -404.4151954     t=   211058.2
Qu      53823 E=     -388.7364735970 steps=  733 RMS= 0.96861E-03 Markov E=    -404.4151602     t=   211061.2
Qu      53824 E=     -395.0212697264 steps=  474 RMS= 0.86253E-03 Markov E=    -404.4151602     t=   211062.8
Qu      53825 E=     -396.7779517032 steps=  778 RMS= 0.99648E-03 Markov E=    -404.4151602     t=   211066.2
Qu      53826 E=     -404.4306591602 steps=  734 RMS= 0.76100E-03 Markov E=    -404.4151602     t=   211069.1
Qu      53827 E=     -404.4225569177 steps=  606 RMS= 0.81313E-03 Markov E=    -404.4306592     t=   211071.5
Qu      53828 E=     -396.7548798577 steps=  437 RMS= 0.98127E-03 Markov E=    -404.4225569     t=   211072.9
Qu      53829 E=     -394.7382243751 steps=  940 RMS= 0.99559E-03 Markov E=    -404.4225569     t=   211076.9
Qu      53830 E=     -340.8241381199 steps=  682 RMS= 0.81803E-03 Markov E=    -404.4225569     t=   211079.6
Qu      53831 E=     3315.6458926806 steps=  663 RMS= 0.74966E-03 Markov E=    -404.4225569     t=   211082.3
Qu      53832 E=     -385.7657654186 steps= 1281 RMS= 0.74716E-03 Markov E=    -404.4225569     t=   211088.1
Qu      53833 E=     -404.4151881592 steps=  308 RMS= 0.92965E-03 Markov E=    -404.4225569     t=   211088.9
Qu      53834 E=     -392.0443310485 steps=  629 RMS= 0.74538E-03 Markov E=    -404.4151882     t=   211091.3
Qu      53835 E=     -404.4152024280 steps=  907 RMS= 0.95091E-03 Markov E=    -404.4151882     t=   211095.4
Qu      53836 E=     -390.3403030213 steps=  667 RMS= 0.71064E-03 Markov E=    -404.4152024     t=   211098.0
Qu      53837 E=     -390.2712019461 steps=  782 RMS= 0.74838E-03 Markov E=    -404.4152024     t=   211101.2
Qu      53838 E=     -396.4495837971 steps=  630 RMS= 0.82642E-03 Markov E=    -404.4152024     t=   211103.7
Qu      53839 E=     -396.3200937640 steps=  630 RMS= 0.99375E-03 Markov E=    -404.4152024     t=   211106.1
Qu      53840 E=     -396.1321687846 steps=  679 RMS= 0.67435E-03 Markov E=    -404.4152024     t=   211108.9
WARNING - Quench   53841  did not converge
Qu      53841 E=  1014870.1242644540 steps=10000 RMS= 0.38898     Markov E=    -404.4152024     t=   211165.9
Qu      53842 E=     -393.5915017127 steps=  450 RMS= 0.85952E-03 Markov E=    -404.4152024     t=   211167.4
Qu      53843 E=     -390.8667882109 steps=  779 RMS= 0.97410E-03 Markov E=    -404.4152024     t=   211170.7
WARNING - Quench   53844  did not converge
Qu      53844 E=  1063725.4675238190 steps=10000 RMS=  1.6627     Markov E=    -404.4152024     t=   211226.5
Qu      53845 E=     -404.4199852056 steps=  642 RMS= 0.83091E-03 Markov E=    -404.4152024     t=   211229.1
Qu      53846 E=     -396.0979550485 steps=  529 RMS= 0.66306E-03 Markov E=    -404.4199852     t=   211231.0
Qu      53847 E=     -396.3201169470 steps=  471 RMS= 0.97355E-03 Markov E=    -404.4199852     t=   211232.6
Qu      53848 E=     -404.4151675214 steps=  361 RMS= 0.96102E-03 Markov E=    -404.4199852     t=   211233.6
Qu      53849 E=     -390.3403703571 steps=  584 RMS= 0.74748E-03 Markov E=    -404.4151675     t=   211235.8
Qu      53850 E=     -404.4151942146 steps=  353 RMS= 0.81812E-03 Markov E=    -404.4151675     t=   211236.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      53851 E=     -388.5888980530 steps=  690 RMS= 0.84157E-03 Markov E=    -404.4151942     t=   211239.7
Qu      53852 E=     -404.4152029424 steps=  496 RMS= 0.96252E-03 Markov E=    -404.4151942     t=   211241.5
Qu      53853 E=     -396.3200936913 steps=  400 RMS= 0.98535E-03 Markov E=    -404.4152029     t=   211242.8
Qu      53854 E=     -404.4151664309 steps=  348 RMS= 0.79325E-03 Markov E=    -404.4152029     t=   211243.8
Qu      53855 E=     -372.3076631013 steps=  796 RMS= 0.89181E-03 Markov E=    -404.4151664     t=   211247.2
Qu      53856 E=     -396.3200887466 steps=  442 RMS= 0.96274E-03 Markov E=    -404.4151664     t=   211248.7
Qu      53857 E=     -390.8668346720 steps=  645 RMS= 0.94468E-03 Markov E=    -404.4151664     t=   211251.1
Qu      53858 E=     -390.8668925315 steps=  791 RMS= 0.82814E-03 Markov E=    -404.4151664     t=   211254.4
Qu      53859 E=     -385.9616809008 steps=  847 RMS= 0.98013E-03 Markov E=    -404.4151664     t=   211258.0
Qu      53860 E=     -404.4152025109 steps=  421 RMS= 0.93797E-03 Markov E=    -404.4151664     t=   211259.3
Qu      53861 E=     -386.0767741727 steps=  891 RMS= 0.84346E-03 Markov E=    -404.4152025     t=   211263.2
Qu      53862 E=     -399.6060419254 steps=  447 RMS= 0.98786E-03 Markov E=    -404.4152025     t=   211264.7
Qu      53863 E=     -404.2479237136 steps=  388 RMS= 0.87653E-03 Markov E=    -404.4152025     t=   211265.9
Qu      53864 E=     -396.4495389355 steps=  823 RMS= 0.81863E-03 Markov E=    -404.2479237     t=   211269.4
Qu      53865 E=     -396.4495676034 steps=  460 RMS= 0.93925E-03 Markov E=    -396.4495389     t=   211270.9
Qu      53866 E=     -396.7548944958 steps=  752 RMS= 0.70275E-03 Markov E=    -396.4495676     t=   211274.1
Qu      53867 E=     -396.7549045794 steps=  414 RMS= 0.73745E-03 Markov E=    -396.7548945     t=   211275.3
Qu      53868 E=     2113.7762092555 steps=  556 RMS= 0.79890E-03 Markov E=    -396.7549046     t=   211277.3
Qu      53869 E=     -396.7548897346 steps=  489 RMS= 0.88760E-03 Markov E=    -396.7549046     t=   211279.0
Qu      53870 E=     -396.7548801118 steps=  646 RMS= 0.94567E-03 Markov E=    -396.7548897     t=   211281.5
Qu      53871 E=     -396.9833929942 steps=  483 RMS= 0.87623E-03 Markov E=    -396.7548801     t=   211283.1
Qu      53872 E=     -396.9834034496 steps=  595 RMS= 0.97478E-03 Markov E=    -396.9833930     t=   211285.4
Qu      53873 E=     -398.3745685425 steps=  832 RMS= 0.93249E-03 Markov E=    -396.9834034     t=   211289.1
WARNING - Quench   53874  did not converge
Qu      53874 E=  4181114.0771001020 steps=10000 RMS=  16.001     Markov E=    -398.3745685     t=   211345.9
Qu      53875 E=     -398.1168368102 steps=  492 RMS= 0.56839E-03 Markov E=    -398.3745685     t=   211347.6
Qu      53876 E=     -398.6293345526 steps=  436 RMS= 0.88037E-03 Markov E=    -398.1168368     t=   211348.9
Qu      53877 E=     -398.0897324272 steps=  522 RMS= 0.96584E-03 Markov E=    -398.6293346     t=   211350.8
Qu      53878 E=     -394.9457026722 steps=  648 RMS= 0.82267E-03 Markov E=    -398.0897324     t=   211353.3
Qu      53879 E=     -396.1530046224 steps=  685 RMS= 0.75172E-03 Markov E=    -398.0897324     t=   211356.1
Qu      53880 E=     -395.7550943507 steps=  516 RMS= 0.97471E-03 Markov E=    -396.1530046     t=   211357.9
Qu      53881 E=     -400.1855459674 steps=  423 RMS= 0.84888E-03 Markov E=    -395.7550944     t=   211359.2
Qu      53882 E=     -400.1855322008 steps=  393 RMS= 0.89054E-03 Markov E=    -400.1855460     t=   211360.4
Qu      53883 E=     -400.1855375021 steps=  472 RMS= 0.98870E-03 Markov E=    -400.1855322     t=   211362.0
Qu      53884 E=     2089.5116234114 steps=  420 RMS= 0.97013E-03 Markov E=    -400.1855375     t=   211363.3
Qu      53885 E=     -400.1854837928 steps=  315 RMS= 0.98594E-03 Markov E=    -400.1855375     t=   211364.1
Qu      53886 E=     -391.2703599050 steps=  485 RMS= 0.86424E-03 Markov E=    -400.1854838     t=   211365.7
Qu      53887 E=     -394.9456808786 steps=  442 RMS= 0.81985E-03 Markov E=    -400.1854838     t=   211367.1
Qu      53888 E=     -394.9458337934 steps=  963 RMS= 0.99007E-03 Markov E=    -400.1854838     t=   211371.4
Qu      53889 E=     -398.5157572600 steps=  590 RMS= 0.88449E-03 Markov E=    -400.1854838     t=   211373.6
Qu      53890 E=     -393.2318575081 steps=  442 RMS= 0.78415E-03 Markov E=    -398.5157573     t=   211375.0
Qu      53891 E=     -384.8193748832 steps=  671 RMS= 0.58677E-03 Markov E=    -398.5157573     t=   211377.5
Qu      53892 E=     -397.2816361442 steps=  446 RMS= 0.97892E-03 Markov E=    -398.5157573     t=   211379.0
Qu      53893 E=     -394.3234866974 steps=  510 RMS= 0.62388E-03 Markov E=    -397.2816361     t=   211380.7
Qu      53894 E=     -400.0291433914 steps=  672 RMS= 0.94129E-03 Markov E=    -397.2816361     t=   211383.4
Qu      53895 E=     -395.2691271613 steps=  390 RMS= 0.97558E-03 Markov E=    -400.0291434     t=   211384.6
Qu      53896 E=     -399.7042719029 steps=  560 RMS= 0.95910E-03 Markov E=    -400.0291434     t=   211386.6
Qu      53897 E=     -400.0291987716 steps=  436 RMS= 0.91523E-03 Markov E=    -400.0291434     t=   211388.0
Qu      53898 E=     -396.7936919484 steps=  474 RMS= 0.89712E-03 Markov E=    -400.0291988     t=   211389.6
Qu      53899 E=     -397.8080603540 steps=  441 RMS= 0.98682E-03 Markov E=    -400.0291988     t=   211391.0
Qu      53900 E=     -396.3185217078 steps=  700 RMS= 0.86085E-03 Markov E=    -400.0291988     t=   211393.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      53901 E=     -386.7036721058 steps=  445 RMS= 0.85367E-03 Markov E=    -400.0291988     t=   211395.3
Qu      53902 E=     -395.2692023682 steps=  472 RMS= 0.99186E-03 Markov E=    -400.0291988     t=   211396.8
Qu      53903 E=     -402.5655691413 steps=  583 RMS= 0.95200E-03 Markov E=    -400.0291988     t=   211399.0
Qu      53904 E=     -383.6837670834 steps=  585 RMS= 0.92114E-03 Markov E=    -402.5655691     t=   211401.3
Qu      53905 E=     -402.5655862829 steps=  665 RMS= 0.68840E-03 Markov E=    -402.5655691     t=   211404.0
Qu      53906 E=     -402.5656278839 steps=  589 RMS= 0.81326E-03 Markov E=    -402.5655863     t=   211406.2
Qu      53907 E=     -385.9559238140 steps=  601 RMS= 0.63519E-03 Markov E=    -402.5656279     t=   211408.4
Qu      53908 E=     -402.5655606392 steps=  358 RMS= 0.71808E-03 Markov E=    -402.5656279     t=   211409.5
Qu      53909 E=     -390.9732291527 steps=  620 RMS= 0.94285E-03 Markov E=    -402.5655606     t=   211411.9
Qu      53910 E=     -394.0789779793 steps=  651 RMS= 0.89062E-03 Markov E=    -402.5655606     t=   211414.4
Qu      53911 E=     -386.1393850528 steps=  587 RMS= 0.97250E-03 Markov E=    -402.5655606     t=   211416.6
Qu      53912 E=     -395.0983744992 steps=  587 RMS= 0.87900E-03 Markov E=    -402.5655606     t=   211418.8
Qu      53913 E=     -402.5655832127 steps=  386 RMS= 0.84526E-03 Markov E=    -402.5655606     t=   211420.0
Qu      53914 E=     -402.5655659844 steps=  519 RMS= 0.96937E-03 Markov E=    -402.5655832     t=   211421.9
Qu      53915 E=     -402.5655618508 steps=  496 RMS= 0.98490E-03 Markov E=    -402.5655660     t=   211423.6
Qu      53916 E=     -402.5655322669 steps=  337 RMS= 0.92800E-03 Markov E=    -402.5655619     t=   211424.6
Qu      53917 E=     -383.4207745851 steps=  633 RMS= 0.69045E-03 Markov E=    -402.5655323     t=   211427.0
Qu      53918 E=     -380.2054292754 steps=  605 RMS= 0.81082E-03 Markov E=    -402.5655323     t=   211429.4
Qu      53919 E=     -402.5905586644 steps=  817 RMS= 0.80527E-03 Markov E=    -402.5655323     t=   211433.0
Qu      53920 E=     -387.6114124490 steps=  689 RMS= 0.98798E-03 Markov E=    -402.5905587     t=   211435.7
WARNING - Quench   53921  did not converge
Qu      53921 E=   940248.2609059451 steps=10000 RMS= 0.11530     Markov E=    -402.5905587     t=   211491.9
Qu      53922 E=     -397.8649914135 steps=  452 RMS= 0.99552E-03 Markov E=    -402.5905587     t=   211493.4
Qu      53923 E=     -383.1065004806 steps=  524 RMS= 0.83588E-03 Markov E=    -402.5905587     t=   211495.2
Qu      53924 E=     -401.2753276807 steps=  393 RMS= 0.97298E-03 Markov E=    -402.5905587     t=   211496.5
Qu      53925 E=     -368.8615974004 steps=  652 RMS= 0.93910E-03 Markov E=    -402.5905587     t=   211499.0
Qu      53926 E=     -396.1086937760 steps=  392 RMS= 0.82936E-03 Markov E=    -402.5905587     t=   211500.1
Qu      53927 E=     -402.5655781489 steps=  515 RMS= 0.95419E-03 Markov E=    -402.5905587     t=   211502.0
Qu      53928 E=     -401.4900813391 steps=  631 RMS= 0.68013E-03 Markov E=    -402.5655781     t=   211504.4
Qu      53929 E=     -402.5655728552 steps=  349 RMS= 0.76898E-03 Markov E=    -402.5655781     t=   211505.4
Qu      53930 E=     -384.0481740621 steps=  606 RMS= 0.97921E-03 Markov E=    -402.5655729     t=   211507.7
Qu      53931 E=     -401.2753594008 steps=  519 RMS= 0.95003E-03 Markov E=    -402.5655729     t=   211509.5
Qu      53932 E=     -400.5985820694 steps=  535 RMS= 0.91444E-03 Markov E=    -402.5655729     t=   211511.5
Qu      53933 E=     -399.7418089898 steps=  710 RMS= 0.84807E-03 Markov E=    -402.5655729     t=   211514.4
Qu      53934 E=     -400.1559863095 steps=  835 RMS= 0.81553E-03 Markov E=    -399.7418090     t=   211517.9
Qu      53935 E=     -400.3229320823 steps=  641 RMS= 0.91761E-03 Markov E=    -400.1559863     t=   211520.4
Qu      53936 E=     -390.3417200830 steps=  773 RMS= 0.96693E-03 Markov E=    -400.3229321     t=   211523.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53937  did not converge
Qu      53937 E=   407364.0115788008 steps= 5984 RMS= 0.52947E-02 Markov E=    -400.3229321     t=   211556.9
Qu      53938 E=     -400.1560577172 steps=  634 RMS= 0.76027E-03 Markov E=    -400.3229321     t=   211559.4
Qu      53939 E=     -399.4020669724 steps=  802 RMS= 0.76509E-03 Markov E=    -400.3229321     t=   211562.7
Qu      53940 E=     -402.9147641868 steps=  487 RMS= 0.86491E-03 Markov E=    -399.4020670     t=   211564.3
Qu      53941 E=     -402.9147525703 steps=  422 RMS= 0.97304E-03 Markov E=    -402.9147642     t=   211565.7
Qu      53942 E=     -402.9147493179 steps=  438 RMS= 0.96244E-03 Markov E=    -402.9147526     t=   211567.1
Qu      53943 E=     -402.9147290219 steps=  407 RMS= 0.85648E-03 Markov E=    -402.9147493     t=   211568.3
Qu      53944 E=     -405.9039424361 steps=  445 RMS= 0.99636E-03 Markov E=    -402.9147290     t=   211569.8
Qu      53945 E=     -398.2918235640 steps=  651 RMS= 0.97414E-03 Markov E=    -405.9039424     t=   211572.4
Qu      53946 E=     -405.9039304260 steps=  355 RMS= 0.78325E-03 Markov E=    -405.9039424     t=   211573.4
Qu      53947 E=     -381.8971308249 steps=  529 RMS= 0.85231E-03 Markov E=    -405.9039304     t=   211575.2
Qu      53948 E=     -402.9147522255 steps=  593 RMS= 0.86923E-03 Markov E=    -405.9039304     t=   211577.4
Qu      53949 E=     -397.2133872168 steps=  753 RMS= 0.74192E-03 Markov E=    -405.9039304     t=   211580.5
Qu      53950 E=     -405.9039662666 steps=  393 RMS= 0.97912E-03 Markov E=    -405.9039304     t=   211581.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      53951 E=     -402.9147639464 steps=  522 RMS= 0.96807E-03 Markov E=    -405.9039663     t=   211583.6
Qu      53952 E=     -402.9185262440 steps=  693 RMS= 0.99388E-03 Markov E=    -405.9039663     t=   211586.4
Qu      53953 E=     -390.4557835434 steps=  746 RMS= 0.77063E-03 Markov E=    -405.9039663     t=   211589.6
Qu      53954 E=     -402.6721223418 steps=  708 RMS= 0.88250E-03 Markov E=    -405.9039663     t=   211592.6
Qu      53955 E=     -405.9039365655 steps=  413 RMS= 0.99706E-03 Markov E=    -405.9039663     t=   211593.8
Qu      53956 E=     -405.6116424097 steps=  693 RMS= 0.97221E-03 Markov E=    -405.9039366     t=   211596.1
Qu      53957 E=     -395.1089375178 steps=  884 RMS= 0.72651E-03 Markov E=    -405.6116424     t=   211599.4
Qu      53958 E=     -402.9147572655 steps=  467 RMS= 0.88303E-03 Markov E=    -405.6116424     t=   211600.8
Qu      53959 E=     -402.9147414789 steps=  457 RMS= 0.99945E-03 Markov E=    -402.9147573     t=   211602.1
Qu      53960 E=     -402.9194239905 steps=  762 RMS= 0.96417E-03 Markov E=    -402.9147415     t=   211604.8
Qu      53961 E=     -406.5922469521 steps=  420 RMS= 0.98309E-03 Markov E=    -402.9194240     t=   211606.0
Qu      53962 E=     -383.2869959386 steps=  566 RMS= 0.94326E-03 Markov E=    -406.5922470     t=   211607.8
Qu      53963 E=     -399.8561714762 steps=  477 RMS= 0.86420E-03 Markov E=    -406.5922470     t=   211609.2
Qu      53964 E=     -406.5922233372 steps=  396 RMS= 0.99442E-03 Markov E=    -406.5922470     t=   211610.3
Qu      53965 E=     -402.9180101466 steps=  845 RMS= 0.93807E-03 Markov E=    -406.5922233     t=   211613.4
Qu      53966 E=     -383.9387036545 steps=  970 RMS= 0.80924E-03 Markov E=    -406.5922233     t=   211617.0
Qu      53967 E=     -406.5921994622 steps=  330 RMS= 0.88559E-03 Markov E=    -406.5922233     t=   211617.8
Qu      53968 E=     -402.9221070363 steps=  524 RMS= 0.99841E-03 Markov E=    -406.5921995     t=   211619.4
Qu      53969 E=     -406.9358185567 steps=  562 RMS= 0.93567E-03 Markov E=    -406.5921995     t=   211621.2
Qu      53970 E=     2978.5037047702 steps=  703 RMS= 0.54800E-03 Markov E=    -406.9358186     t=   211623.7
Qu      53971 E=     -406.9358145841 steps=  447 RMS= 0.83879E-03 Markov E=    -406.9358186     t=   211625.0
Qu      53972 E=     -402.5613609792 steps=  705 RMS= 0.82691E-03 Markov E=    -406.9358146     t=   211627.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53973  did not converge
Qu      53973 E=   942108.4034512714 steps=  149 RMS=  129.14     Markov E=    -406.9358146     t=   211628.1
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle60.090 IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench   53974  did not converge
Qu      53974 E=  1003921.3407729730 steps=10000 RMS=  3.3363     Markov E=    -406.9358146     t=   211673.3
Qu      53975 E=     -394.1586255899 steps=  566 RMS= 0.82477E-03 Markov E=    -406.9358146     t=   211675.1
Qu      53976 E=     -392.1445136977 steps=  539 RMS= 0.99415E-03 Markov E=    -406.9358146     t=   211676.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   53977  did not converge
Qu      53977 E=   557879.5621930939 steps= 6482 RMS= 0.38916E-02 Markov E=    -406.9358146     t=   211706.1
Qu      53978 E=     -406.9358123602 steps=  362 RMS= 0.93115E-03 Markov E=    -406.9358146     t=   211707.0
Qu      53979 E=     -396.8147607933 steps=  579 RMS= 0.78899E-03 Markov E=    -406.9358124     t=   211708.9
Qu      53980 E=     -402.5325283048 steps=  614 RMS= 0.84046E-03 Markov E=    -406.9358124     t=   211710.9
Qu      53981 E=     -406.9358017087 steps=  424 RMS= 0.89051E-03 Markov E=    -406.9358124     t=   211712.1
Qu      53982 E=     -372.3350046858 steps=  720 RMS= 0.91214E-03 Markov E=    -406.9358017     t=   211714.6
Qu      53983 E=     -406.9358158942 steps=  368 RMS= 0.85798E-03 Markov E=    -406.9358017     t=   211715.5
Qu      53984 E=   418580.7942554377 steps= 5519 RMS= 0.86331E-03 Markov E=    -406.9358159     t=   211740.1
Qu      53985 E=     -396.8116327916 steps=  581 RMS= 0.77650E-03 Markov E=    -406.9358159     t=   211741.9
WARNING - Quench   53986  did not converge
Qu      53986 E=  1644850.2739702440 steps=10000 RMS= 0.73065     Markov E=    -406.9358159     t=   211786.9
Qu      53987 E=     -398.2656913416 steps=  737 RMS= 0.89495E-03 Markov E=    -406.9358159     t=   211789.6
Qu      53988 E=     -389.4949396484 steps=  787 RMS= 0.75905E-03 Markov E=    -406.9358159     t=   211792.3
Qu      53989 E=     -384.4426841021 steps=  744 RMS= 0.89546E-03 Markov E=    -406.9358159     t=   211794.9
Qu      53990 E=     -386.8394186197 steps=  525 RMS= 0.92539E-03 Markov E=    -406.9358159     t=   211796.6
Qu      53991 E=     -406.9357943509 steps=  316 RMS= 0.92733E-03 Markov E=    -406.9358159     t=   211797.4
Qu      53992 E=     -383.3319536715 steps=  638 RMS= 0.70867E-03 Markov E=    -406.9357944     t=   211799.5
Qu      53993 E=     -406.9358035443 steps=  435 RMS= 0.95140E-03 Markov E=    -406.9357944     t=   211800.8
Qu      53994 E=   147606.3716855375 steps= 5414 RMS= 0.57773E-03 Markov E=    -406.9358035     t=   211824.9
Qu      53995 E=     -386.2706314900 steps=  933 RMS= 0.82370E-03 Markov E=    -406.9358035     t=   211828.4
Qu      53996 E=     -401.1977459055 steps=  743 RMS= 0.92650E-03 Markov E=    -406.9358035     t=   211831.0
Qu      53997 E=     -402.6156405061 steps=  528 RMS= 0.93717E-03 Markov E=    -406.9358035     t=   211832.7
Qu      53998 E=     -402.5104172305 steps=  483 RMS= 0.84994E-03 Markov E=    -406.9358035     t=   211834.1
Qu      53999 E=     -402.5103834061 steps=  381 RMS= 0.97527E-03 Markov E=    -406.9358035     t=   211835.2
Qu      54000 E=     -402.5104111233 steps=  474 RMS= 0.83810E-03 Markov E=    -406.9358035     t=   211836.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      54001 E=     -388.3589502587 steps= 1096 RMS= 0.99249E-03 Markov E=    -406.9358035     t=   211840.6
Qu      54002 E=     -406.9358177996 steps=  461 RMS= 0.97695E-03 Markov E=    -406.9358035     t=   211841.9
Qu      54003 E=     -396.8116334416 steps=  496 RMS= 0.86408E-03 Markov E=    -406.9358178     t=   211843.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54004  did not converge
Qu      54004 E=   402407.6400870025 steps= 8375 RMS= 0.45023E-02 Markov E=    -406.9358178     t=   211882.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54005  did not converge
Qu      54005 E=     -395.1204082931 steps=  995 RMS= 0.84245E-02 Markov E=    -406.9358178     t=   211886.2
Qu      54006 E=     -403.3231160945 steps=  523 RMS= 0.95687E-03 Markov E=    -406.9358178     t=   211887.9
Qu      54007 E=     -406.9358268986 steps=  675 RMS= 0.78439E-03 Markov E=    -406.9358178     t=   211890.2
Qu      54008 E=     -366.9605300846 steps=  651 RMS= 0.89483E-03 Markov E=    -406.9358269     t=   211892.3
Qu      54009 E=     -406.9358157744 steps=  621 RMS= 0.91314E-03 Markov E=    -406.9358269     t=   211894.4
Qu      54010 E=     -406.9358000008 steps=  305 RMS= 0.93535E-03 Markov E=    -406.9358158     t=   211895.2
Qu      54011 E=     -406.9358003129 steps=  476 RMS= 0.96531E-03 Markov E=    -406.9358000     t=   211896.6
Qu      54012 E=     -406.9358002178 steps=  312 RMS= 0.92670E-03 Markov E=    -406.9358003     t=   211897.4
Qu      54013 E=     -402.5104020844 steps=  857 RMS= 0.92286E-03 Markov E=    -406.9358002     t=   211900.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54014  did not converge
Qu      54014 E=   557881.5893293937 steps= 7653 RMS= 0.35574E-02 Markov E=    -406.9358002     t=   211935.6
Qu      54015 E=     -394.5492361879 steps=  405 RMS= 0.90373E-03 Markov E=    -406.9358002     t=   211936.8
Qu      54016 E=     -376.1522801061 steps=  579 RMS= 0.80512E-03 Markov E=    -406.9358002     t=   211938.7
Qu      54017 E=     -382.0049862955 steps=  717 RMS= 0.94626E-03 Markov E=    -406.9358002     t=   211941.0
Qu      54018 E=     -402.5104161840 steps=  461 RMS= 0.93703E-03 Markov E=    -406.9358002     t=   211942.4
Qu      54019 E=     -402.5327453290 steps=  574 RMS= 0.99117E-03 Markov E=    -406.9358002     t=   211944.3
Qu      54020 E=     -406.9358135478 steps=  432 RMS= 0.88444E-03 Markov E=    -406.9358002     t=   211945.5
Qu      54021 E=     -406.9359660885 steps=  583 RMS= 0.74503E-03 Markov E=    -406.9358135     t=   211947.4
Qu      54022 E=     -406.9578222790 steps=  911 RMS= 0.96937E-03 Markov E=    -406.9359661     t=   211950.7
Qu      54023 E=     -402.5104214827 steps=  407 RMS= 0.87131E-03 Markov E=    -406.9578223     t=   211951.9
Qu      54024 E=     -402.5104153752 steps=  499 RMS= 0.94706E-03 Markov E=    -406.9578223     t=   211953.5
Qu      54025 E=     -406.9358251797 steps=  624 RMS= 0.86663E-03 Markov E=    -406.9578223     t=   211955.5
Qu      54026 E=     -386.1687882097 steps=  706 RMS= 0.97837E-03 Markov E=    -406.9358252     t=   211958.0
Qu      54027 E=     -386.8292128298 steps=  765 RMS= 0.69888E-03 Markov E=    -406.9358252     t=   211960.6
Qu      54028 E=     -402.5103830673 steps=  899 RMS= 0.49555E-03 Markov E=    -406.9358252     t=   211963.9
Qu      54029 E=     -402.6168924834 steps=  663 RMS= 0.94946E-03 Markov E=    -406.9358252     t=   211966.1
Qu      54030 E=     -395.9908493668 steps=  498 RMS= 0.84643E-03 Markov E=    -406.9358252     t=   211967.6
Qu      54031 E=     -396.6177986509 steps=  721 RMS= 0.80502E-03 Markov E=    -406.9358252     t=   211970.1
Qu      54032 E=     -388.1552831045 steps=  814 RMS= 0.86675E-03 Markov E=    -406.9358252     t=   211973.0
Qu      54033 E=     -406.9358096880 steps=  409 RMS= 0.90938E-03 Markov E=    -406.9358252     t=   211974.1
Qu      54034 E=     -379.3616936421 steps=  647 RMS= 0.95157E-03 Markov E=    -406.9358097     t=   211976.2
Qu      54035 E=     -388.8873383980 steps=  512 RMS= 0.89449E-03 Markov E=    -406.9358097     t=   211977.7
Qu      54036 E=     -396.7548858050 steps=  495 RMS= 0.87121E-03 Markov E=    -406.9358097     t=   211979.2
Qu      54037 E=     -406.9357998035 steps=  355 RMS= 0.89775E-03 Markov E=    -406.9358097     t=   211980.2
Qu      54038 E=     -406.9358170014 steps=  486 RMS= 0.77593E-03 Markov E=    -406.9357998     t=   211981.6
Qu      54039 E=     -402.6278563293 steps=  915 RMS= 0.99855E-03 Markov E=    -406.9358170     t=   211984.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54040  did not converge
Qu      54040 E=  1644852.9011765470 steps= 8174 RMS= 0.30919E-01 Markov E=    -406.9358170     t=   212022.3
Qu      54041 E=     -396.8116248647 steps=  468 RMS= 0.97553E-03 Markov E=    -406.9358170     t=   212023.7
Qu      54042 E=     -402.5104094245 steps=  390 RMS= 0.90809E-03 Markov E=    -406.9358170     t=   212024.8
Qu      54043 E=     -394.5591299401 steps=  653 RMS= 0.99740E-03 Markov E=    -406.9358170     t=   212027.0
Qu      54044 E=     -406.9358140369 steps=  409 RMS= 0.73785E-03 Markov E=    -406.9358170     t=   212028.2
Qu      54045 E=     -394.5591290645 steps=  922 RMS= 0.72933E-03 Markov E=    -406.9358140     t=   212031.6
Qu      54046 E=     -395.9908387884 steps=  519 RMS= 0.94418E-03 Markov E=    -406.9358140     t=   212033.2
Qu      54047 E=     -406.9357946313 steps=  356 RMS= 0.86128E-03 Markov E=    -406.9358140     t=   212034.1
Qu      54048 E=     -406.9357924038 steps=  526 RMS= 0.72888E-03 Markov E=    -406.9357946     t=   212035.8
Qu      54049 E=     -402.5104198946 steps=  570 RMS= 0.71950E-03 Markov E=    -406.9357924     t=   212037.6
Qu      54050 E=     -404.2479274814 steps=  451 RMS= 0.98613E-03 Markov E=    -406.9357924     t=   212038.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      54051 E=     -396.3643101597 steps=  566 RMS= 0.97265E-03 Markov E=    -406.9357924     t=   212040.8
Qu      54052 E=     -399.0072448267 steps=  458 RMS= 0.70366E-03 Markov E=    -406.9357924     t=   212042.1
WARNING - Quench   54053  did not converge
Qu      54053 E=   919920.6981997266 steps=10000 RMS= 0.38735E-01 Markov E=    -406.9357924     t=   212087.3
Qu      54054 E=     -402.5103924230 steps=  485 RMS= 0.94824E-03 Markov E=    -406.9357924     t=   212088.7
Qu      54055 E=     -399.8420090821 steps=  555 RMS= 0.88467E-03 Markov E=    -406.9357924     t=   212090.5
Qu      54056 E=     -402.7672003365 steps=  969 RMS= 0.87499E-03 Markov E=    -406.9357924     t=   212093.9
Qu      54057 E=     -392.5888584202 steps=  781 RMS= 0.99590E-03 Markov E=    -406.9357924     t=   212096.6
Qu      54058 E=     -406.9358044896 steps=  313 RMS= 0.84600E-03 Markov E=    -406.9357924     t=   212097.3
Qu      54059 E=     -406.9357971786 steps=  310 RMS= 0.99260E-03 Markov E=    -406.9358045     t=   212098.1
Qu      54060 E=     -375.0504527146 steps=  761 RMS= 0.95304E-03 Markov E=    -406.9357972     t=   212100.8
Qu      54061 E=     -389.7168466631 steps=  692 RMS= 0.83722E-03 Markov E=    -406.9357972     t=   212103.2
Qu      54062 E=     -403.6713461173 steps=  440 RMS= 0.89286E-03 Markov E=    -406.9357972     t=   212104.4
Qu      54063 E=     -406.9358036768 steps=  409 RMS= 0.90312E-03 Markov E=    -406.9357972     t=   212105.6
Qu      54064 E=     -382.6497902008 steps=  528 RMS= 0.62364E-03 Markov E=    -406.9358037     t=   212107.2
Qu      54065 E=     -388.1810603064 steps=  609 RMS= 0.97933E-03 Markov E=    -406.9358037     t=   212109.2
Qu      54066 E=     -388.5335520529 steps=  950 RMS= 0.93196E-03 Markov E=    -406.9358037     t=   212112.7
Qu      54067 E=     -406.9357938407 steps=  565 RMS= 0.96692E-03 Markov E=    -406.9358037     t=   212114.5
Qu      54068 E=     -406.9357814393 steps=  350 RMS= 0.94468E-03 Markov E=    -406.9357938     t=   212115.4
Qu      54069 E=     -395.6048360752 steps=  500 RMS= 0.71580E-03 Markov E=    -406.9357814     t=   212117.0
Qu      54070 E=     -402.6156407547 steps=  465 RMS= 0.97374E-03 Markov E=    -406.9357814     t=   212118.3
Qu      54071 E=     -406.9358160641 steps=  400 RMS= 0.96176E-03 Markov E=    -406.9357814     t=   212119.4
Qu      54072 E=     -404.2479087306 steps=  458 RMS= 0.97149E-03 Markov E=    -406.9358161     t=   212120.8
Qu      54073 E=     -402.5104179677 steps=  424 RMS= 0.83600E-03 Markov E=    -406.9358161     t=   212122.0
Qu      54074 E=     -387.0976678833 steps=  916 RMS= 0.92221E-03 Markov E=    -406.9358161     t=   212125.3
Qu      54075 E=     -402.5104182715 steps=  472 RMS= 0.97179E-03 Markov E=    -406.9358161     t=   212126.7
Qu      54076 E=     -394.7637926294 steps=  452 RMS= 0.93385E-03 Markov E=    -406.9358161     t=   212128.0
Qu      54077 E=     -406.9357989453 steps=  423 RMS= 0.86764E-03 Markov E=    -406.9358161     t=   212129.2
Qu      54078 E=     -398.6564475510 steps=  786 RMS= 0.91429E-03 Markov E=    -406.9357989     t=   212132.1
Qu      54079 E=     -388.1760686104 steps=  933 RMS= 0.80502E-03 Markov E=    -406.9357989     t=   212135.5
WARNING - Quench   54080  did not converge
Qu      54080 E=  2740819.1198419510 steps=10000 RMS=  15.086     Markov E=    -406.9357989     t=   212181.6
Qu      54081 E=     -392.5572656332 steps=  528 RMS= 0.97149E-03 Markov E=    -406.9357989     t=   212183.2
Qu      54082 E=     2113.1548132851 steps=  657 RMS= 0.98770E-03 Markov E=    -406.9357989     t=   212185.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54083  did not converge
Qu      54083 E=   557879.7891093575 steps= 6982 RMS= 0.15952E-01 Markov E=    -406.9357989     t=   212217.4
Qu      54084 E=     -386.2706308563 steps= 1207 RMS= 0.95024E-03 Markov E=    -406.9357989     t=   212222.0
Qu      54085 E=     -406.9358586258 steps=  471 RMS= 0.99799E-03 Markov E=    -406.9357989     t=   212223.4
Qu      54086 E=     -383.0634439843 steps=  706 RMS= 0.98133E-03 Markov E=    -406.9358586     t=   212225.8
Qu      54087 E=     -391.8934269848 steps=  447 RMS= 0.92740E-03 Markov E=    -406.9358586     t=   212227.1
Qu      54088 E=     -388.2407218443 steps=  695 RMS= 0.99794E-03 Markov E=    -406.9358586     t=   212229.5
Qu      54089 E=     -388.0234661497 steps=  695 RMS= 0.97316E-03 Markov E=    -406.9358586     t=   212231.8
Qu      54090 E=     -406.9358111579 steps=  461 RMS= 0.95996E-03 Markov E=    -406.9358586     t=   212233.1
Qu      54091 E=     -395.9908357321 steps=  603 RMS= 0.87149E-03 Markov E=    -406.9358112     t=   212235.1
Qu      54092 E=     -402.6156515273 steps= 1074 RMS= 0.84921E-03 Markov E=    -406.9358112     t=   212238.9
Qu      54093 E=     -406.9358130255 steps=  385 RMS= 0.71802E-03 Markov E=    -406.9358112     t=   212240.0
Qu      54094 E=     -406.9358049190 steps=  379 RMS= 0.91227E-03 Markov E=    -406.9358130     t=   212241.0
Qu      54095 E=     -402.5104159796 steps=  478 RMS= 0.72591E-03 Markov E=    -406.9358049     t=   212242.4
Qu      54096 E=     -406.9358169744 steps=  276 RMS= 0.81096E-03 Markov E=    -406.9358049     t=   212243.1
Qu      54097 E=     -402.6156436225 steps=  470 RMS= 0.94511E-03 Markov E=    -406.9358170     t=   212244.5
Qu      54098 E=     -382.5544414172 steps=  829 RMS= 0.50998E-03 Markov E=    -406.9358170     t=   212247.4
Qu      54099 E=     -386.1170768239 steps=  888 RMS= 0.84207E-03 Markov E=    -406.9358170     t=   212250.7
Qu      54100 E=     2095.9124649276 steps=  950 RMS= 0.63825E-03 Markov E=    -406.9358170     t=   212254.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      54101 E=     -365.3485961605 steps=  559 RMS= 0.98028E-03 Markov E=    -406.9358170     t=   212256.0
Qu      54102 E=     -394.2651217832 steps=  509 RMS= 0.94931E-03 Markov E=    -406.9358170     t=   212257.6
Qu      54103 E=     -406.9358097164 steps=  370 RMS= 0.86161E-03 Markov E=    -406.9358170     t=   212258.6
Qu      54104 E=     -393.1901724154 steps=  971 RMS= 0.66253E-03 Markov E=    -406.9358097     t=   212262.2
Qu      54105 E=     -406.9358043680 steps=  336 RMS= 0.86770E-03 Markov E=    -406.9358097     t=   212263.1
Qu      54106 E=     -402.6156280216 steps=  463 RMS= 0.93957E-03 Markov E=    -406.9358044     t=   212264.5
WARNING - Quench   54107  did not converge
Qu      54107 E=   606995.5392338217 steps=10000 RMS= 0.20716     Markov E=    -406.9358044     t=   212310.3
Qu      54108 E=     -406.9358340080 steps=  812 RMS= 0.88050E-03 Markov E=    -406.9358044     t=   212313.2
Qu      54109 E=     -392.7815527280 steps=  715 RMS= 0.98194E-03 Markov E=    -406.9358340     t=   212315.7
Qu      54110 E=     -406.9357846401 steps=  362 RMS= 0.90877E-03 Markov E=    -406.9358340     t=   212316.7
Qu      54111 E=     -396.2463302240 steps=  570 RMS= 0.94052E-03 Markov E=    -406.9357846     t=   212318.5
Qu      54112 E=     -402.6158246347 steps=  754 RMS= 0.79074E-03 Markov E=    -406.9357846     t=   212321.1
WARNING - Quench   54113  did not converge
Qu      54113 E=  1644843.1740772720 steps=10000 RMS=  1.7413     Markov E=    -406.9357846     t=   212366.2
Qu      54114 E=     -402.5104097711 steps=  405 RMS= 0.91904E-03 Markov E=    -406.9357846     t=   212367.3
Qu      54115 E=     -392.0505512366 steps=  594 RMS= 0.86593E-03 Markov E=    -406.9357846     t=   212369.3
Qu      54116 E=     -400.0932181131 steps=  369 RMS= 0.99144E-03 Markov E=    -406.9357846     t=   212370.2
Qu      54117 E=     -384.3576189409 steps=  666 RMS= 0.86331E-03 Markov E=    -406.9357846     t=   212372.4
Qu      54118 E=     -406.9358026464 steps=  406 RMS= 0.98121E-03 Markov E=    -406.9357846     t=   212373.5
Qu      54119 E=     -395.2157791238 steps=  626 RMS= 0.91950E-03 Markov E=    -406.9358026     t=   212375.6
Qu      54120 E=     -406.9358271075 steps=  369 RMS= 0.84517E-03 Markov E=    -406.9358026     t=   212376.6
Qu      54121 E=     -395.9908595470 steps=  507 RMS= 0.87088E-03 Markov E=    -406.9358271     t=   212378.2
Qu      54122 E=     -406.9358197202 steps=  385 RMS= 0.66821E-03 Markov E=    -406.9358271     t=   212379.2
Qu      54123 E=     -402.5103870443 steps=  421 RMS= 0.90280E-03 Markov E=    -406.9358197     t=   212380.5
Qu      54124 E=     -406.9358120802 steps=  363 RMS= 0.98421E-03 Markov E=    -406.9358197     t=   212381.4
Qu      54125 E=     -389.3403410196 steps=  552 RMS= 0.92604E-03 Markov E=    -406.9358121     t=   212383.2
WARNING - Quench   54126  did not converge
Qu      54126 E=   968946.2807234129 steps=10000 RMS=  4.8984     Markov E=    -406.9358121     t=   212428.7
Qu      54127 E=     -406.9358080462 steps=  355 RMS= 0.98830E-03 Markov E=    -406.9358121     t=   212429.7
Qu      54128 E=     -399.7072212062 steps=  577 RMS= 0.97321E-03 Markov E=    -406.9358080     t=   212431.5
Qu      54129 E=     -406.9358078393 steps=  363 RMS= 0.88470E-03 Markov E=    -406.9358080     t=   212432.5
Qu      54130 E=     -385.3504940996 steps= 1141 RMS= 0.48377E-03 Markov E=    -406.9358078     t=   212436.8
Qu      54131 E=     -406.9358092966 steps=  352 RMS= 0.86004E-03 Markov E=    -406.9358078     t=   212437.8
Qu      54132 E=     -387.3245704130 steps=  833 RMS= 0.61441E-03 Markov E=    -406.9358093     t=   212440.8
Qu      54133 E=     -400.1831133143 steps=  504 RMS= 0.89677E-03 Markov E=    -406.9358093     t=   212442.4
Qu      54134 E=     -393.7385482280 steps=  630 RMS= 0.87648E-03 Markov E=    -406.9358093     t=   212444.4
Qu      54135 E=     -406.9358060602 steps=  416 RMS= 0.99764E-03 Markov E=    -406.9358093     t=   212445.6
WARNING - Quench   54136  did not converge
Qu      54136 E=   418579.4314178361 steps=10000 RMS=  3.1992     Markov E=    -406.9358061     t=   212491.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54137  did not converge
Qu      54137 E=   418584.3634824531 steps= 7303 RMS= 0.38544E-02 Markov E=    -406.9358061     t=   212525.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54138  did not converge
Qu      54138 E=     -401.3589159501 steps=  986 RMS= 0.12812     Markov E=    -406.9358061     t=   212529.1
Qu      54139 E=     -406.9357997825 steps=  318 RMS= 0.90984E-03 Markov E=    -406.9358061     t=   212529.9
Qu      54140 E=     -394.4236157106 steps=  488 RMS= 0.98016E-03 Markov E=    -406.9357998     t=   212531.3
Qu      54141 E=     -403.6165042955 steps=  755 RMS= 0.87888E-03 Markov E=    -406.9357998     t=   212534.0
Qu      54142 E=     -406.9357991714 steps=  355 RMS= 0.99699E-03 Markov E=    -406.9357998     t=   212534.9
Qu      54143 E=     -406.9358095893 steps=  335 RMS= 0.81195E-03 Markov E=    -406.9357992     t=   212535.8
Qu      54144 E=     -402.5104108160 steps=  435 RMS= 0.91702E-03 Markov E=    -406.9358096     t=   212537.0
Qu      54145 E=     -406.9358004474 steps=  344 RMS= 0.88497E-03 Markov E=    -406.9358096     t=   212537.9
Qu      54146 E=     -402.5132467601 steps=  514 RMS= 0.97932E-03 Markov E=    -406.9358004     t=   212539.5
Qu      54147 E=     -402.5104233516 steps=  438 RMS= 0.59525E-03 Markov E=    -406.9358004     t=   212540.8
Qu      54148 E=     -402.5104115603 steps=  496 RMS= 0.87453E-03 Markov E=    -406.9358004     t=   212542.3
Qu      54149 E=     -406.9358052887 steps=  358 RMS= 0.73836E-03 Markov E=    -406.9358004     t=   212543.3
Qu      54150 E=     -402.5119396517 steps=  803 RMS= 0.99493E-03 Markov E=    -406.9358053     t=   212546.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      54151 E=     -406.9358097378 steps=  404 RMS= 0.76713E-03 Markov E=    -406.9358053     t=   212547.3
Qu      54152 E=   147693.5880245060 steps= 5942 RMS= 0.85979E-03 Markov E=    -406.9358097     t=   212573.5
Qu      54153 E=     -386.1029203507 steps=  719 RMS= 0.88831E-03 Markov E=    -406.9358097     t=   212575.9
Qu      54154 E=     -394.2090815259 steps=  620 RMS= 0.82327E-03 Markov E=    -406.9358097     t=   212578.0
WARNING - Quench   54155  did not converge
Qu      54155 E=   557942.1338676037 steps=10000 RMS= 0.83098     Markov E=    -406.9358097     t=   212621.6
Qu      54156 E=     -406.9357377054 steps=  926 RMS= 0.81918E-03 Markov E=    -406.9358097     t=   212625.0
Qu      54157 E=     -405.9039642428 steps=  463 RMS= 0.98820E-03 Markov E=    -406.9357377     t=   212626.4
Qu      54158 E=     -406.5922274570 steps=  544 RMS= 0.92945E-03 Markov E=    -406.9357377     t=   212628.2
Qu      54159 E=     -383.2532841538 steps= 1615 RMS= 0.92976E-03 Markov E=    -406.9357377     t=   212634.7
Qu      54160 E=     -395.9908569646 steps=  466 RMS= 0.96636E-03 Markov E=    -406.9357377     t=   212636.1
Qu      54161 E=     -404.8271398219 steps=  405 RMS= 0.87147E-03 Markov E=    -406.9357377     t=   212637.2
Qu      54162 E=     -382.6491733619 steps=  749 RMS= 0.98838E-03 Markov E=    -406.9357377     t=   212639.8
Qu      54163 E=     -382.7573011209 steps=  803 RMS= 0.96804E-03 Markov E=    -406.9357377     t=   212642.6
Qu      54164 E=     -402.5322078542 steps=  799 RMS= 0.98905E-03 Markov E=    -406.9357377     t=   212645.5
Qu      54165 E=     -395.9905266228 steps=  837 RMS= 0.98122E-03 Markov E=    -406.9357377     t=   212648.5
Qu      54166 E=     -379.7557393532 steps=  733 RMS= 0.95563E-03 Markov E=    -406.9357377     t=   212651.0
Qu      54167 E=     -402.6156201426 steps=  614 RMS= 0.97214E-03 Markov E=    -406.9357377     t=   212653.0
Qu      54168 E=     -386.5914758464 steps=  795 RMS= 0.78938E-03 Markov E=    -406.9357377     t=   212655.8
Qu      54169 E=     -406.9358065803 steps=  514 RMS= 0.82317E-03 Markov E=    -406.9357377     t=   212657.4
WARNING - Quench   54170  did not converge
Qu      54170 E=   966954.7616554348 steps=10000 RMS=  1.8550     Markov E=    -406.9358066     t=   212703.1
Qu      54171 E=     -396.8115393864 steps=  652 RMS= 0.92180E-03 Markov E=    -406.9358066     t=   212705.3
Qu      54172 E=     -406.9357985331 steps=  424 RMS= 0.83953E-03 Markov E=    -406.9358066     t=   212706.5
Qu      54173 E=     -402.5104085908 steps=  467 RMS= 0.92990E-03 Markov E=    -406.9357985     t=   212707.9
Qu      54174 E=     -402.5103934299 steps=  426 RMS= 0.85428E-03 Markov E=    -406.9357985     t=   212709.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54175  did not converge
Qu      54175 E=     -388.2280839418 steps=  985 RMS= 0.48400E-01 Markov E=    -406.9357985     t=   212712.8
Qu      54176 E=     -402.6156547142 steps=  509 RMS= 0.89314E-03 Markov E=    -406.9357985     t=   212714.4
Qu      54177 E=   147606.1758867923 steps= 4631 RMS= 0.97884E-03 Markov E=    -406.9357985     t=   212735.0
Qu      54178 E=     -407.2987503475 steps=  478 RMS= 0.95609E-03 Markov E=    -406.9357985     t=   212736.4
Qu      54179 E=     -407.2987799648 steps=  721 RMS= 0.99940E-03 Markov E=    -407.2987503     t=   212738.9
Qu      54180 E=     -386.6822556470 steps=  673 RMS= 0.99333E-03 Markov E=    -407.2987800     t=   212741.1
Qu      54181 E=     -402.9748747172 steps=  597 RMS= 0.99928E-03 Markov E=    -407.2987800     t=   212743.1
Qu      54182 E=     -407.2987469750 steps=  393 RMS= 0.96859E-03 Markov E=    -407.2987800     t=   212744.2
Qu      54183 E=     3313.3362501387 steps=  703 RMS= 0.98665E-03 Markov E=    -407.2987470     t=   212746.6
Qu      54184 E=     -398.1356331358 steps=  439 RMS= 0.93639E-03 Markov E=    -407.2987470     t=   212747.9
Qu      54185 E=     -407.4064803100 steps=  735 RMS= 0.94674E-03 Markov E=    -407.2987470     t=   212750.5
Qu      54186 E=     -407.2987466733 steps=  372 RMS= 0.98677E-03 Markov E=    -407.4064803     t=   212751.5
WARNING - Quench   54187  did not converge
Qu      54187 E=  1068816.6904219010 steps=10000 RMS=  2.5713     Markov E=    -407.2987467     t=   212797.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      54188 E=     -407.2987048040 steps= 1304 RMS= 0.89688E-03 Markov E=    -407.2987467     t=   212801.9
Qu      54189 E=     -398.3042332245 steps=  585 RMS= 0.82685E-03 Markov E=    -407.2987048     t=   212803.9
Qu      54190 E=     -402.5326688403 steps=  737 RMS= 0.84897E-03 Markov E=    -407.2987048     t=   212806.4
Qu      54191 E=     -388.4511608123 steps=  642 RMS= 0.95930E-03 Markov E=    -407.2987048     t=   212808.6
Qu      54192 E=     -393.2889761043 steps=  589 RMS= 0.85722E-03 Markov E=    -407.2987048     t=   212810.5
Qu      54193 E=     -391.4511051238 steps=  705 RMS= 0.90589E-03 Markov E=    -407.2987048     t=   212812.9
Qu      54194 E=     -407.2987295662 steps=  380 RMS= 0.87221E-03 Markov E=    -407.2987048     t=   212814.0
Qu      54195 E=     -397.1479830906 steps=  502 RMS= 0.86426E-03 Markov E=    -407.2987296     t=   212815.5
Qu      54196 E=     -386.1246261833 steps=  884 RMS= 0.90844E-03 Markov E=    -407.2987296     t=   212818.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54197  did not converge
Qu      54197 E=   407366.9041714758 steps= 8039 RMS= 0.18360E-02 Markov E=    -407.2987296     t=   212855.4
Qu      54198 E=     -398.1356324195 steps=  648 RMS= 0.82255E-03 Markov E=    -407.2987296     t=   212857.6
Qu      54199 E=     -402.6156456897 steps=  621 RMS= 0.88017E-03 Markov E=    -407.2987296     t=   212859.7
Qu      54200 E=     -402.6156331578 steps=  411 RMS= 0.97073E-03 Markov E=    -402.6156457     t=   212860.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      54201 E=     -402.6280463992 steps=  572 RMS= 0.93315E-03 Markov E=    -402.6156332     t=   212862.7
Qu      54202 E=     -406.9358297767 steps=  480 RMS= 0.70666E-03 Markov E=    -402.6280464     t=   212864.2
Qu      54203 E=     -383.3812137273 steps=  643 RMS= 0.97368E-03 Markov E=    -406.9358298     t=   212866.3
Qu      54204 E=     -406.9358023068 steps=  343 RMS= 0.72819E-03 Markov E=    -406.9358298     t=   212867.2
Qu      54205 E=     -406.9357976513 steps=  460 RMS= 0.84901E-03 Markov E=    -406.9358023     t=   212868.5
Qu      54206 E=     -402.5325498229 steps=  560 RMS= 0.86651E-03 Markov E=    -406.9357977     t=   212870.3
Qu      54207 E=     -406.9358348723 steps=  594 RMS= 0.97255E-03 Markov E=    -406.9357977     t=   212872.3
Qu      54208 E=     -382.6196864775 steps=  787 RMS= 0.73730E-03 Markov E=    -406.9358349     t=   212875.1
Qu      54209 E=     -396.8119624966 steps=  689 RMS= 0.94582E-03 Markov E=    -406.9358349     t=   212877.5
Qu      54210 E=     -402.5104145804 steps=  414 RMS= 0.93424E-03 Markov E=    -406.9358349     t=   212878.7
Qu      54211 E=     -404.2479372265 steps=  450 RMS= 0.98098E-03 Markov E=    -406.9358349     t=   212880.0
WARNING - Quench   54212  did not converge
Qu      54212 E=  1644866.0680016430 steps=10000 RMS=  2.2678     Markov E=    -406.9358349     t=   212925.8
Qu      54213 E=     -402.5104161494 steps=  400 RMS= 0.97466E-03 Markov E=    -406.9358349     t=   212926.9
Qu      54214 E=     -395.9908637685 steps=  589 RMS= 0.85315E-03 Markov E=    -406.9358349     t=   212928.8
Qu      54215 E=     -402.5103844112 steps=  414 RMS= 0.81933E-03 Markov E=    -406.9358349     t=   212930.0
Qu      54216 E=     -395.2157985597 steps=  564 RMS= 0.95522E-03 Markov E=    -406.9358349     t=   212931.8
Qu      54217 E=     -402.5104123591 steps=  441 RMS= 0.65444E-03 Markov E=    -406.9358349     t=   212933.1
WARNING - Quench   54218  did not converge
Qu      54218 E=   971908.0322147331 steps=10000 RMS= 0.65270E-01 Markov E=    -406.9358349     t=   212978.2
Qu      54219 E=     -406.9358074552 steps=  344 RMS= 0.89895E-03 Markov E=    -406.9358349     t=   212979.1
Qu      54220 E=     -393.2853566834 steps=  381 RMS= 0.99169E-03 Markov E=    -406.9358075     t=   212980.2
Qu      54221 E=     -406.9358262315 steps=  792 RMS= 0.63182E-03 Markov E=    -406.9358075     t=   212983.1
Qu      54222 E=     -402.5104255455 steps=  445 RMS= 0.89493E-03 Markov E=    -406.9358262     t=   212984.4
Qu      54223 E=     -403.3418862832 steps=  432 RMS= 0.88026E-03 Markov E=    -406.9358262     t=   212985.6
Qu      54224 E=     -403.3419121046 steps=  323 RMS= 0.84234E-03 Markov E=    -403.3418863     t=   212986.5
Qu      54225 E=     -394.8728744268 steps=  682 RMS= 0.92692E-03 Markov E=    -403.3419121     t=   212988.8
Qu      54226 E=     -390.7336291866 steps=  809 RMS= 0.72572E-03 Markov E=    -403.3419121     t=   212991.7
Qu      54227 E=     -403.3419056428 steps=  370 RMS= 0.78511E-03 Markov E=    -403.3419121     t=   212992.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54228  did not converge
Qu      54228 E=   407365.6051664136 steps= 6361 RMS= 0.74832E-01 Markov E=    -403.3419056     t=   213022.1
Qu      54229 E=     -401.3295461033 steps=  399 RMS= 0.93788E-03 Markov E=    -403.3419056     t=   213023.2
Qu      54230 E=     -384.6319223231 steps=  705 RMS= 0.93276E-03 Markov E=    -403.3419056     t=   213025.6
Qu      54231 E=     2981.9197274240 steps=  839 RMS= 0.99200E-03 Markov E=    -403.3419056     t=   213028.7
Qu      54232 E=     -397.4910025496 steps=  448 RMS= 0.81800E-03 Markov E=    -403.3419056     t=   213030.0
Qu      54233 E=     -405.3762254891 steps=  850 RMS= 0.99227E-03 Markov E=    -403.3419056     t=   213033.0
Qu      54234 E=     -383.0032411462 steps=  764 RMS= 0.78720E-03 Markov E=    -405.3762255     t=   213035.7
Qu      54235 E=     -403.3418463886 steps=  428 RMS= 0.95592E-03 Markov E=    -405.3762255     t=   213036.9
Qu      54236 E=     -391.4798782412 steps=  641 RMS= 0.79789E-03 Markov E=    -405.3762255     t=   213039.1
Qu      54237 E=     -406.9357990280 steps=  390 RMS= 0.91233E-03 Markov E=    -405.3762255     t=   213040.2
Qu      54238 E=     -402.6156417369 steps=  629 RMS= 0.60047E-03 Markov E=    -406.9357990     t=   213042.3
Qu      54239 E=     -406.8449435183 steps=  482 RMS= 0.99977E-03 Markov E=    -406.9357990     t=   213043.7
Qu      54240 E=     -402.5104028348 steps=  497 RMS= 0.88252E-03 Markov E=    -406.8449435     t=   213045.2
Qu      54241 E=     -391.0298147156 steps=  751 RMS= 0.80514E-03 Markov E=    -406.8449435     t=   213047.8
Qu      54242 E=     -406.9358398352 steps=  686 RMS= 0.85826E-03 Markov E=    -406.8449435     t=   213050.2
Qu      54243 E=     -402.5103969997 steps=  428 RMS= 0.87539E-03 Markov E=    -406.9358398     t=   213051.4
Qu      54244 E=     -386.8124762665 steps=  699 RMS= 0.92544E-03 Markov E=    -406.9358398     t=   213053.8
Qu      54245 E=     -402.6225635391 steps=  722 RMS= 0.85019E-03 Markov E=    -406.9358398     t=   213056.3
Qu      54246 E=     -390.7001321421 steps=  693 RMS= 0.70489E-03 Markov E=    -406.9358398     t=   213058.6
Qu      54247 E=     -402.5104147196 steps=  397 RMS= 0.65946E-03 Markov E=    -406.9358398     t=   213059.7
Qu      54248 E=     -396.8116124285 steps=  732 RMS= 0.87191E-03 Markov E=    -406.9358398     t=   213062.3
Qu      54249 E=     -406.9357866821 steps=  325 RMS= 0.90301E-03 Markov E=    -406.9358398     t=   213063.1
Qu      54250 E=     -406.9357684278 steps=  319 RMS= 0.99561E-03 Markov E=    -406.9357867     t=   213064.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      54251 E=     -399.6389897655 steps=  823 RMS= 0.67484E-03 Markov E=    -406.9357684     t=   213066.9
Qu      54252 E=     -402.6378331366 steps=  626 RMS= 0.81111E-03 Markov E=    -406.9357684     t=   213069.0
Qu      54253 E=     -402.6160593128 steps=  707 RMS= 0.89579E-03 Markov E=    -406.9357684     t=   213071.4
Qu      54254 E=     -406.9358071679 steps=  313 RMS= 0.84428E-03 Markov E=    -406.9357684     t=   213072.2
Qu      54255 E=     -394.6658914050 steps=  953 RMS= 0.80730E-03 Markov E=    -406.9358072     t=   213075.7
Qu      54256 E=     -399.2648267579 steps=  505 RMS= 0.84623E-03 Markov E=    -406.9358072     t=   213077.3
Qu      54257 E=     -406.9358271313 steps=  621 RMS= 0.98702E-03 Markov E=    -406.9358072     t=   213079.4
Qu      54258 E=     -398.7758413357 steps=  535 RMS= 0.80188E-03 Markov E=    -406.9358271     t=   213081.0
Qu      54259 E=     -395.9908569157 steps=  503 RMS= 0.83927E-03 Markov E=    -406.9358271     t=   213082.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54260  did not converge
Qu      54260 E=   407367.0302741994 steps= 7095 RMS= 0.33813E-02 Markov E=    -406.9358271     t=   213115.2
Qu      54261 E=     -395.9908422261 steps=  507 RMS= 0.85114E-03 Markov E=    -406.9358271     t=   213116.8
Qu      54262 E=     -386.3173498937 steps=  514 RMS= 0.92258E-03 Markov E=    -406.9358271     t=   213118.4
Qu      54263 E=     -402.5104200867 steps=  428 RMS= 0.92995E-03 Markov E=    -406.9358271     t=   213119.7
Qu      54264 E=     -394.2651200056 steps=  771 RMS= 0.92950E-03 Markov E=    -406.9358271     t=   213122.5
Qu      54265 E=     -388.8054331726 steps=  821 RMS= 0.89486E-03 Markov E=    -406.9358271     t=   213125.4
Qu      54266 E=     -406.9358038544 steps=  479 RMS= 0.91815E-03 Markov E=    -406.9358271     t=   213126.8
Qu      54267 E=     -402.5104172336 steps=  475 RMS= 0.91746E-03 Markov E=    -406.9358039     t=   213128.2
Qu      54268 E=     -402.6156352725 steps=  475 RMS= 0.90468E-03 Markov E=    -406.9358039     t=   213129.7
Qu      54269 E=     -406.9358014022 steps=  393 RMS= 0.85443E-03 Markov E=    -406.9358039     t=   213130.8
Qu      54270 E=     -406.9358283415 steps=  431 RMS= 0.59379E-03 Markov E=    -406.9358014     t=   213132.0
Qu      54271 E=     -391.9978440351 steps=  515 RMS= 0.77017E-03 Markov E=    -406.9358283     t=   213133.5
Qu      54272 E=     -406.9357936613 steps=  412 RMS= 0.76408E-03 Markov E=    -406.9358283     t=   213134.7
Qu      54273 E=     -406.9357843101 steps=  309 RMS= 0.92003E-03 Markov E=    -406.9357937     t=   213135.5
Qu      54274 E=     -405.9039560633 steps=  330 RMS= 0.95195E-03 Markov E=    -406.9357843     t=   213136.3
Qu      54275 E=     -402.9316322357 steps=  668 RMS= 0.89335E-03 Markov E=    -405.9039561     t=   213138.6
Qu      54276 E=     -390.5932383233 steps=  682 RMS= 0.65553E-03 Markov E=    -402.9316322     t=   213141.0
Qu      54277 E=     -400.6626807056 steps=  416 RMS= 0.95122E-03 Markov E=    -402.9316322     t=   213142.1
Qu      54278 E=     -390.6750681254 steps=  474 RMS= 0.95935E-03 Markov E=    -402.9316322     t=   213143.5
Qu      54279 E=     -405.9039469327 steps=  458 RMS= 0.94260E-03 Markov E=    -402.9316322     t=   213144.8
Qu      54280 E=     -402.9147142694 steps=  543 RMS= 0.89116E-03 Markov E=    -405.9039469     t=   213146.5
Qu      54281 E=     -404.1091839653 steps=  422 RMS= 0.93918E-03 Markov E=    -405.9039469     t=   213147.7
Qu      54282 E=     -405.9039273799 steps=  354 RMS= 0.69103E-03 Markov E=    -405.9039469     t=   213148.6
Qu      54283 E=     -406.9358207950 steps=  474 RMS= 0.98487E-03 Markov E=    -405.9039274     t=   213150.1
Qu      54284 E=     -402.5327110962 steps=  442 RMS= 0.78549E-03 Markov E=    -406.9358208     t=   213151.3
Qu      54285 E=     -406.9358102537 steps=  290 RMS= 0.96509E-03 Markov E=    -406.9358208     t=   213152.1
Qu      54286 E=     -402.5104084074 steps=  646 RMS= 0.95250E-03 Markov E=    -406.9358103     t=   213154.3
Qu      54287 E=     -393.1147817446 steps=  535 RMS= 0.96412E-03 Markov E=    -406.9358103     t=   213155.9
Qu      54288 E=     -402.5313217978 steps=  709 RMS= 0.73187E-03 Markov E=    -406.9358103     t=   213158.4
Qu      54289 E=     -402.5104206921 steps=  710 RMS= 0.76010E-03 Markov E=    -406.9358103     t=   213160.8
Qu      54290 E=     -390.3372665294 steps=  783 RMS= 0.64010E-03 Markov E=    -406.9358103     t=   213163.6
Qu      54291 E=     -386.7932396929 steps=  692 RMS= 0.96230E-03 Markov E=    -406.9358103     t=   213165.9
Qu      54292 E=     -406.9358067915 steps=  459 RMS= 0.99358E-03 Markov E=    -406.9358103     t=   213167.3
Qu      54293 E=     -402.5325373179 steps=  603 RMS= 0.98333E-03 Markov E=    -406.9358068     t=   213169.3
WARNING - Quench   54294  did not converge
Qu      54294 E=   971454.7651400431 steps=10000 RMS=  4.0534     Markov E=    -406.9358068     t=   213214.1
Qu      54295 E=     -391.9271686592 steps=  568 RMS= 0.99101E-03 Markov E=    -406.9358068     t=   213216.0
Qu      54296 E=     -397.8735870942 steps=  534 RMS= 0.91045E-03 Markov E=    -406.9358068     t=   213217.7
Qu      54297 E=     -402.5104168523 steps=  655 RMS= 0.69310E-03 Markov E=    -406.9358068     t=   213219.9
Qu      54298 E=     4445.4358544717 steps=  676 RMS= 0.96495E-03 Markov E=    -406.9358068     t=   213222.2
Qu      54299 E=     -406.9358295275 steps=  478 RMS= 0.80080E-03 Markov E=    -406.9358068     t=   213223.6
Qu      54300 E=     -406.9358005347 steps=  394 RMS= 0.85191E-03 Markov E=    -406.9358295     t=   213224.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      54301 E=     -388.9871875082 steps=  804 RMS= 0.93765E-03 Markov E=    -406.9358005     t=   213227.7
Qu      54302 E=     -406.9358074469 steps=  463 RMS= 0.93022E-03 Markov E=    -406.9358005     t=   213229.1
Qu      54303 E=   407370.2446287164 steps= 5117 RMS= 0.93955E-03 Markov E=    -406.9358074     t=   213252.0
Qu      54304 E=     -405.9413502662 steps=  840 RMS= 0.90920E-03 Markov E=    -406.9358074     t=   213255.0
Qu      54305 E=     -402.5104143381 steps=  420 RMS= 0.94529E-03 Markov E=    -406.9358074     t=   213256.2
WARNING - Quench   54306  did not converge
Qu      54306 E=   971041.9998989677 steps=10000 RMS=  4.2519     Markov E=    -406.9358074     t=   213302.1
Qu      54307 E=     -402.4790900659 steps=  619 RMS= 0.82661E-03 Markov E=    -406.9358074     t=   213304.1
Qu      54308 E=     -400.9497596433 steps=  489 RMS= 0.86996E-03 Markov E=    -406.9358074     t=   213305.5
Qu      54309 E=     -406.9358202145 steps=  505 RMS= 0.80801E-03 Markov E=    -406.9358074     t=   213307.1
Qu      54310 E=     -394.2090300879 steps=  424 RMS= 0.95559E-03 Markov E=    -406.9358202     t=   213308.3
Qu      54311 E=     -389.7063608570 steps=  652 RMS= 0.97507E-03 Markov E=    -406.9358202     t=   213310.5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54312  did not converge
Qu      54312 E=   414868.6046275669 steps= 4681 RMS= 0.69652E-02 Markov E=    -406.9358202     t=   213331.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54313  did not converge
Qu      54313 E=  2740808.4892756800 steps= 9460 RMS= 0.26030E-01 Markov E=    -406.9358202     t=   213374.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54314  did not converge
Qu      54314 E=  1032261.0241294550 steps= 7298 RMS= 0.20698E-01 Markov E=    -406.9358202     t=   213408.0
Qu      54315 E=     -406.9358149887 steps=  474 RMS= 0.94356E-03 Markov E=    -406.9358202     t=   213409.4
WARNING - Quench   54316  did not converge
Qu      54316 E=  2878738.9347631150 steps=10000 RMS= 0.33304     Markov E=    -406.9358150     t=   213454.2
Qu      54317 E=     -383.7044417285 steps=  961 RMS= 0.85900E-03 Markov E=    -406.9358150     t=   213457.6
Qu      54318 E=     -399.7508673085 steps=  510 RMS= 0.91807E-03 Markov E=    -406.9358150     t=   213459.1
Qu      54319 E=     -388.4173783498 steps=  723 RMS= 0.79547E-03 Markov E=    -406.9358150     t=   213461.6
Qu      54320 E=     -394.1276094040 steps=  747 RMS= 0.99582E-03 Markov E=    -406.9358150     t=   213464.3
Qu      54321 E=     -402.4168103947 steps=  697 RMS= 0.71164E-03 Markov E=    -406.9358150     t=   213466.6
Qu      54322 E=     -406.9358229377 steps=  557 RMS= 0.99328E-03 Markov E=    -406.9358150     t=   213468.4
Qu      54323 E=     -406.9357810773 steps=  443 RMS= 0.99462E-03 Markov E=    -406.9358229     t=   213469.7
Qu      54324 E=     -399.9353406827 steps=  723 RMS= 0.88173E-03 Markov E=    -406.9357811     t=   213472.2
Qu      54325 E=     -406.9358090023 steps=  376 RMS= 0.74758E-03 Markov E=    -406.9357811     t=   213473.2
Qu      54326 E=     -405.1219649576 steps=  725 RMS= 0.82037E-03 Markov E=    -406.9358090     t=   213475.7
Qu      54327 E=     -406.9357288119 steps=  825 RMS= 0.99716E-03 Markov E=    -405.1219650     t=   213478.7
Qu      54328 E=     -392.5891626351 steps=  950 RMS= 0.45949E-03 Markov E=    -406.9357288     t=   213482.2
Qu      54329 E=     -382.1106813365 steps=  581 RMS= 0.76019E-03 Markov E=    -406.9357288     t=   213484.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54330  did not converge
Qu      54330 E=  1740581.6800589000 steps= 5245 RMS= 0.10094E-01 Markov E=    -406.9357288     t=   213507.4
Qu      54331 E=     2106.8510497901 steps=  705 RMS= 0.94464E-03 Markov E=    -406.9357288     t=   213509.8
Qu      54332 E=     -385.0456131286 steps=  967 RMS= 0.84780E-03 Markov E=    -406.9357288     t=   213513.4
Qu      54333 E=     -394.4943325143 steps=  710 RMS= 0.96727E-03 Markov E=    -406.9357288     t=   213515.9
Qu      54334 E=     -392.5661205970 steps=  816 RMS= 0.82804E-03 Markov E=    -406.9357288     t=   213518.8
Qu      54335 E=     -404.2479256938 steps=  522 RMS= 0.86883E-03 Markov E=    -406.9357288     t=   213520.4
Qu      54336 E=     -402.5104024521 steps=  506 RMS= 0.96133E-03 Markov E=    -406.9357288     t=   213522.0
Qu      54337 E=     -386.8494976644 steps=  787 RMS= 0.83994E-03 Markov E=    -406.9357288     t=   213524.7
Qu      54338 E=     -395.2404913273 steps=  778 RMS= 0.62630E-03 Markov E=    -406.9357288     t=   213527.4
Qu      54339 E=     -406.9358115836 steps=  371 RMS= 0.83286E-03 Markov E=    -406.9357288     t=   213528.4
Qu      54340 E=     -399.6291720719 steps= 1241 RMS= 0.99069E-03 Markov E=    -406.9358116     t=   213533.1
Qu      54341 E=     -406.9357968455 steps=  409 RMS= 0.88946E-03 Markov E=    -406.9358116     t=   213534.3
Qu      54342 E=     -402.5429567043 steps=  515 RMS= 0.95725E-03 Markov E=    -406.9357968     t=   213535.9
Qu      54343 E=     -395.2157834561 steps=  485 RMS= 0.85085E-03 Markov E=    -406.9357968     t=   213537.3
Qu      54344 E=     -402.6156471251 steps=  496 RMS= 0.86950E-03 Markov E=    -406.9357968     t=   213538.8
Qu      54345 E=     -406.9358096033 steps=  347 RMS= 0.92800E-03 Markov E=    -406.9357968     t=   213539.7
Qu      54346 E=     -402.5104054332 steps=  488 RMS= 0.98353E-03 Markov E=    -406.9358096     t=   213541.2
Qu      54347 E=     -406.9358058541 steps=  443 RMS= 0.95320E-03 Markov E=    -406.9358096     t=   213542.5
WARNING - Quench   54348  did not converge
Qu      54348 E=   940236.4004741366 steps=10000 RMS=  6.9784     Markov E=    -406.9358059     t=   213588.5
Qu      54349 E=     -392.0297160770 steps=  876 RMS= 0.65724E-03 Markov E=    -406.9358059     t=   213591.6
Qu      54350 E=     -391.4552186464 steps=  889 RMS= 0.98223E-03 Markov E=    -406.9358059     t=   213594.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      54351 E=     -402.5104200658 steps=  640 RMS= 0.93799E-03 Markov E=    -406.9358059     t=   213597.1
Qu      54352 E=     -402.5104008450 steps=  416 RMS= 0.97259E-03 Markov E=    -406.9358059     t=   213598.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54353  did not converge
Qu      54353 E=   418577.0296779047 steps= 6640 RMS= 0.53800E-02 Markov E=    -406.9358059     t=   213628.2
Qu      54354 E=     -406.9358188766 steps=  526 RMS= 0.83173E-03 Markov E=    -406.9358059     t=   213629.8
Qu      54355 E=     2982.8863285003 steps= 1082 RMS= 0.80068E-03 Markov E=    -406.9358189     t=   213633.9
Qu      54356 E=     -406.9358074885 steps=  348 RMS= 0.90352E-03 Markov E=    -406.9358189     t=   213634.9
Qu      54357 E=     -387.0945075481 steps=  945 RMS= 0.96823E-03 Markov E=    -406.9358075     t=   213638.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54358  did not converge
Qu      54358 E=     -393.1088237747 steps=  991 RMS= 0.28506E-02 Markov E=    -406.9358075     t=   213642.1
Qu      54359 E=     -402.6156316315 steps=  487 RMS= 0.90848E-03 Markov E=    -406.9358075     t=   213643.6
Qu      54360 E=     -406.9358201079 steps=  635 RMS= 0.74345E-03 Markov E=    -406.9358075     t=   213645.7
Qu      54361 E=     -398.4192988146 steps=  769 RMS= 0.61530E-03 Markov E=    -406.9358201     t=   213648.5
Qu      54362 E=     -385.9940611141 steps=  936 RMS= 0.95431E-03 Markov E=    -406.9358201     t=   213651.8
Qu      54363 E=     -401.3590585657 steps=  577 RMS= 0.93027E-03 Markov E=    -406.9358201     t=   213653.7
Qu      54364 E=     -406.9358293314 steps=  897 RMS= 0.71963E-03 Markov E=    -406.9358201     t=   213657.0
Qu      54365 E=     -406.9358246736 steps= 1037 RMS= 0.96105E-03 Markov E=    -406.9358293     t=   213661.0
Qu      54366 E=     -388.2090759381 steps= 1283 RMS= 0.83517E-03 Markov E=    -406.9358247     t=   213666.1
Qu      54367 E=     -402.5104080386 steps=  430 RMS= 0.78963E-03 Markov E=    -406.9358247     t=   213667.3
Qu      54368 E=     -394.5591397279 steps=  580 RMS= 0.88432E-03 Markov E=    -406.9358247     t=   213669.2
WARNING - Quench   54369  did not converge
Qu      54369 E=   919923.6467469311 steps=10000 RMS=  3.8885     Markov E=    -406.9358247     t=   213714.3
Qu      54370 E=     -402.5104265064 steps=  503 RMS= 0.99065E-03 Markov E=    -406.9358247     t=   213715.9
Qu      54371 E=     -402.6421309102 steps=  495 RMS= 0.94764E-03 Markov E=    -406.9358247     t=   213717.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54372  did not converge
Qu      54372 E=   407367.0306059808 steps= 5949 RMS= 0.29702E-02 Markov E=    -406.9358247     t=   213744.6
Qu      54373 E=     -402.5104037224 steps=  471 RMS= 0.95329E-03 Markov E=    -406.9358247     t=   213746.0
Qu      54374 E=     -390.3416257383 steps=  904 RMS= 0.51946E-03 Markov E=    -402.5104037     t=   213749.3
Qu      54375 E=     -406.9358271503 steps=  499 RMS= 0.94302E-03 Markov E=    -402.5104037     t=   213750.8
Qu      54376 E=   147674.2427733722 steps= 4666 RMS= 0.98371E-03 Markov E=    -406.9358272     t=   213771.8
Qu      54377 E=     -388.1810634658 steps=  646 RMS= 0.89506E-03 Markov E=    -406.9358272     t=   213774.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54378  did not converge
Qu      54378 E=  1067075.8469951780 steps= 8562 RMS= 0.49939E-01 Markov E=    -406.9358272     t=   213813.7
Qu      54379 E=     -406.9357873865 steps=  327 RMS= 0.89595E-03 Markov E=    -406.9358272     t=   213814.5
Qu      54380 E=     -386.1815391257 steps=  832 RMS= 0.95772E-03 Markov E=    -406.9357874     t=   213817.5
Qu      54381 E=     -385.6736469281 steps=  820 RMS= 0.89400E-03 Markov E=    -406.9357874     t=   213820.5
Qu      54382 E=     -404.8271118841 steps=  354 RMS= 0.90972E-03 Markov E=    -406.9357874     t=   213821.4
Qu      54383 E=     -406.9358172017 steps=  434 RMS= 0.93649E-03 Markov E=    -404.8271119     t=   213822.6
Qu      54384 E=     3273.7674558181 steps=  767 RMS= 0.93457E-03 Markov E=    -406.9358172     t=   213825.4
Qu      54385 E=     -402.5163692150 steps=  558 RMS= 0.80145E-03 Markov E=    -406.9358172     t=   213827.1
Qu      54386 E=     -391.5268325221 steps=  704 RMS= 0.95276E-03 Markov E=    -406.9358172     t=   213829.6
Qu      54387 E=     -383.8515555215 steps=  666 RMS= 0.95173E-03 Markov E=    -406.9358172     t=   213831.8
Qu      54388 E=     -384.9671536416 steps=  620 RMS= 0.71118E-03 Markov E=    -406.9358172     t=   213833.8
Qu      54389 E=   147375.8553206555 steps= 4193 RMS= 0.87172E-03 Markov E=    -406.9358172     t=   213852.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54390  did not converge
Qu      54390 E=   557885.3338082678 steps= 6834 RMS= 0.77268E-02 Markov E=    -406.9358172     t=   213883.6
Qu      54391 E=     -404.8271488165 steps=  434 RMS= 0.90195E-03 Markov E=    -406.9358172     t=   213884.8
Qu      54392 E=     -392.5572770413 steps=  530 RMS= 0.83595E-03 Markov E=    -406.9358172     t=   213886.5
Qu      54393 E=     -391.8962867031 steps=  535 RMS= 0.81933E-03 Markov E=    -406.9358172     t=   213888.2
WARNING - Quench   54394  did not converge
Qu      54394 E=  1035893.6831670850 steps=10000 RMS= 0.23712     Markov E=    -406.9358172     t=   213932.9
Qu      54395 E=     -402.5103995285 steps=  492 RMS= 0.99606E-03 Markov E=    -406.9358172     t=   213934.4
Qu      54396 E=     -406.9358165867 steps=  395 RMS= 0.96822E-03 Markov E=    -406.9358172     t=   213935.5
Qu      54397 E=     -406.9358069496 steps=  817 RMS= 0.88248E-03 Markov E=    -406.9358166     t=   213938.5
Qu      54398 E=     -397.1505301132 steps=  590 RMS= 0.57466E-03 Markov E=    -406.9358069     t=   213940.4
Qu      54399 E=     -392.5132864425 steps=  421 RMS= 0.99502E-03 Markov E=    -406.9358069     t=   213941.6
Qu      54400 E=     -388.9206346490 steps=  821 RMS= 0.77743E-03 Markov E=    -406.9358069     t=   213944.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      54401 E=     -402.6156141956 steps=  615 RMS= 0.97155E-03 Markov E=    -406.9358069     t=   213946.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54402  did not converge
Qu      54402 E=   971909.5630390950 steps= 7863 RMS= 0.10795E-01 Markov E=    -406.9358069     t=   213981.5
Qu      54403 E=     -392.5572021796 steps=  694 RMS= 0.96790E-03 Markov E=    -406.9358069     t=   213983.9
Qu      54404 E=     -392.5782835227 steps=  716 RMS= 0.95223E-03 Markov E=    -406.9358069     t=   213986.3
Qu      54405 E=     -394.1143363697 steps=  676 RMS= 0.85056E-03 Markov E=    -406.9358069     t=   213988.6
Qu      54406 E=     -384.8864448975 steps=  645 RMS= 0.64973E-03 Markov E=    -406.9358069     t=   213990.8
Qu      54407 E=     -402.5104086940 steps=  445 RMS= 0.94906E-03 Markov E=    -406.9358069     t=   213992.1
Qu      54408 E=     -387.1168201068 steps=  508 RMS= 0.94016E-03 Markov E=    -406.9358069     t=   213993.7
Qu      54409 E=     -395.5410084194 steps=  762 RMS= 0.98811E-03 Markov E=    -406.9358069     t=   213996.5
Qu      54410 E=     -406.9357870871 steps=  314 RMS= 0.85776E-03 Markov E=    -406.9358069     t=   213997.3
Qu      54411 E=     -402.5103872843 steps=  344 RMS= 0.82138E-03 Markov E=    -406.9357871     t=   213998.2
Qu      54412 E=     -390.8668448574 steps=  776 RMS= 0.77006E-03 Markov E=    -406.9357871     t=   214000.9
Qu      54413 E=     -406.5969543859 steps=  471 RMS= 0.78836E-03 Markov E=    -406.9357871     t=   214002.4
Qu      54414 E=     -396.9042288896 steps=  429 RMS= 0.93947E-03 Markov E=    -406.5969544     t=   214003.6
Qu      54415 E=     -381.6905392186 steps=  812 RMS= 0.99565E-03 Markov E=    -406.5969544     t=   214006.6
Qu      54416 E=     -396.1663971739 steps=  782 RMS= 0.79399E-03 Markov E=    -406.5969544     t=   214009.4
Qu      54417 E=     -388.1288255625 steps=  980 RMS= 0.73158E-03 Markov E=    -406.5969544     t=   214013.0
Qu      54418 E=     -395.7254828124 steps=  434 RMS= 0.91597E-03 Markov E=    -406.5969544     t=   214014.6
Qu      54419 E=     -406.5969362200 steps=  426 RMS= 0.92335E-03 Markov E=    -406.5969544     t=   214015.8
Qu      54420 E=   147676.0728642881 steps= 4993 RMS= 0.97456E-03 Markov E=    -406.5969362     t=   214038.3
Qu      54421 E=     4445.7801712422 steps=  749 RMS= 0.84769E-03 Markov E=    -406.5969362     t=   214041.0
Qu      54422 E=     -406.5969556427 steps=  537 RMS= 0.99446E-03 Markov E=    -406.5969362     t=   214042.7
Qu      54423 E=     -388.0435013761 steps=  638 RMS= 0.94750E-03 Markov E=    -406.5969556     t=   214044.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54424  did not converge
Qu      54424 E=   407378.7247293397 steps= 6735 RMS= 0.46999E-02 Markov E=    -406.5969556     t=   214076.0
Qu      54425 E=     -406.6251654925 steps=  693 RMS= 0.99747E-03 Markov E=    -406.5969556     t=   214078.3
Qu      54426 E=     -391.4137603874 steps=  742 RMS= 0.92983E-03 Markov E=    -406.6251655     t=   214081.0
Qu      54427 E=     -390.9395612515 steps=  693 RMS= 0.98844E-03 Markov E=    -406.6251655     t=   214083.4
Qu      54428 E=     -406.5969354765 steps=  336 RMS= 0.80158E-03 Markov E=    -406.6251655     t=   214084.2
Qu      54429 E=     -406.5969534328 steps=  473 RMS= 0.87494E-03 Markov E=    -406.5969355     t=   214085.7
Qu      54430 E=     -402.0731289773 steps=  492 RMS= 0.66790E-03 Markov E=    -406.5969534     t=   214087.2
Qu      54431 E=     -406.5969548871 steps=  489 RMS= 0.80453E-03 Markov E=    -406.5969534     t=   214088.7
Qu      54432 E=     -392.8141273701 steps=  741 RMS= 0.82131E-03 Markov E=    -406.5969549     t=   214091.3
Qu      54433 E=     -402.0600731097 steps=  598 RMS= 0.83983E-03 Markov E=    -406.5969549     t=   214093.3
Qu      54434 E=     -402.0520422634 steps=  426 RMS= 0.91547E-03 Markov E=    -406.5969549     t=   214094.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54435  did not converge
Qu      54435 E=  1418216.8488838510 steps= 9038 RMS= 0.13788E-01 Markov E=    -406.5969549     t=   214135.4
Qu      54436 E=     -393.3101572408 steps=  591 RMS= 0.86534E-03 Markov E=    -406.5969549     t=   214137.3
Qu      54437 E=     -387.6637666792 steps=  736 RMS= 0.93742E-03 Markov E=    -406.5969549     t=   214139.8
Qu      54438 E=     -397.4241056031 steps=  502 RMS= 0.78501E-03 Markov E=    -406.5969549     t=   214141.4
Qu      54439 E=     -392.1259318239 steps=  525 RMS= 0.89916E-03 Markov E=    -406.5969549     t=   214143.0
Qu      54440 E=     -406.5969571469 steps=  424 RMS= 0.76166E-03 Markov E=    -406.5969549     t=   214144.2
Qu      54441 E=     -392.1163160517 steps=  830 RMS= 0.93630E-03 Markov E=    -406.5969571     t=   214147.1
Qu      54442 E=     -381.6259086961 steps=  564 RMS= 0.94199E-03 Markov E=    -406.5969571     t=   214148.9
Qu      54443 E=     -387.6636850824 steps=  721 RMS= 0.91258E-03 Markov E=    -406.5969571     t=   214151.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54444  did not converge
Qu      54444 E=   557940.1756945052 steps= 6433 RMS= 0.16881E-02 Markov E=    -406.5969571     t=   214179.8
Qu      54445 E=     -402.0520291274 steps=  631 RMS= 0.89637E-03 Markov E=    -406.5969571     t=   214182.0
Qu      54446 E=     -390.1572424822 steps=  902 RMS= 0.90304E-03 Markov E=    -406.5969571     t=   214185.3
Qu      54447 E=     -402.0520304323 steps=  458 RMS= 0.74974E-03 Markov E=    -406.5969571     t=   214186.6
Qu      54448 E=     -402.1334884918 steps=  635 RMS= 0.90297E-03 Markov E=    -406.5969571     t=   214188.7
Qu      54449 E=     -402.4800936800 steps=  617 RMS= 0.96334E-03 Markov E=    -406.5969571     t=   214190.8
Qu      54450 E=     -386.1957336102 steps=  585 RMS= 0.76201E-03 Markov E=    -406.5969571     t=   214192.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      54451 E=     -406.5969317236 steps=  347 RMS= 0.97622E-03 Markov E=    -406.5969571     t=   214193.6
Qu      54452 E=     -393.3101113554 steps=  894 RMS= 0.75844E-03 Markov E=    -406.5969317     t=   214196.9
Qu      54453 E=     -406.5969293795 steps=  342 RMS= 0.87570E-03 Markov E=    -406.5969317     t=   214197.8
Qu      54454 E=     -403.3375129770 steps=  431 RMS= 0.93772E-03 Markov E=    -406.5969294     t=   214199.0
Qu      54455 E=     -392.1057183392 steps=  572 RMS= 0.86892E-03 Markov E=    -406.5969294     t=   214200.9
Qu      54456 E=     -396.5298419691 steps=  378 RMS= 0.79516E-03 Markov E=    -406.5969294     t=   214201.9
Qu      54457 E=     -406.5968886709 steps=  470 RMS= 0.96055E-03 Markov E=    -406.5969294     t=   214203.3
Qu      54458 E=   161537.0840600357 steps= 3940 RMS= 0.88643E-03 Markov E=    -406.5968887     t=   214220.8
Qu      54459 E=     -370.6293892380 steps=  761 RMS= 0.77278E-03 Markov E=    -406.5968887     t=   214223.4
Qu      54460 E=     -395.7254657235 steps=  726 RMS= 0.93955E-03 Markov E=    -406.5968887     t=   214226.0
Qu      54461 E=     -406.5969285672 steps=  325 RMS= 0.95567E-03 Markov E=    -406.5968887     t=   214226.8
Qu      54462 E=     -381.3055688869 steps=  735 RMS= 0.67599E-03 Markov E=    -406.5969286     t=   214229.3
Qu      54463 E=     -404.4884357158 steps=  477 RMS= 0.99039E-03 Markov E=    -406.5969286     t=   214230.8
Qu      54464 E=     4470.2855486062 steps=  943 RMS= 0.79308E-03 Markov E=    -406.5969286     t=   214234.1
Qu      54465 E=     -390.6407868623 steps=  989 RMS= 0.92422E-03 Markov E=    -406.5969286     t=   214237.8
Qu      54466 E=     -406.5969112377 steps=  380 RMS= 0.97922E-03 Markov E=    -406.5969286     t=   214238.9
Qu      54467 E=     -406.5969395382 steps=  561 RMS= 0.98177E-03 Markov E=    -406.5969112     t=   214240.7
Qu      54468 E=     -402.0520484038 steps=  411 RMS= 0.96417E-03 Markov E=    -406.5969395     t=   214241.8
Qu      54469 E=     -406.5969527197 steps=  574 RMS= 0.97569E-03 Markov E=    -406.5969395     t=   214243.7
Qu      54470 E=     -388.8800367413 steps=  603 RMS= 0.60255E-03 Markov E=    -406.5969527     t=   214245.7
Qu      54471 E=     -399.4260056416 steps=  476 RMS= 0.86085E-03 Markov E=    -406.5969527     t=   214247.1
Qu      54472 E=     -386.2381992515 steps=  571 RMS= 0.94885E-03 Markov E=    -406.5969527     t=   214248.9
Qu      54473 E=     -402.1560129566 steps=  577 RMS= 0.91721E-03 Markov E=    -406.5969527     t=   214250.8
Qu      54474 E=     -402.0520460445 steps=  382 RMS= 0.96135E-03 Markov E=    -406.5969527     t=   214251.9
Qu      54475 E=     -401.1830932387 steps=  599 RMS= 0.94420E-03 Markov E=    -406.5969527     t=   214253.8
Qu      54476 E=     -376.2233355138 steps=  834 RMS= 0.86511E-03 Markov E=    -406.5969527     t=   214256.8
Qu      54477 E=     -406.6368166936 steps=  706 RMS= 0.97701E-03 Markov E=    -406.5969527     t=   214259.2
Qu      54478 E=     -392.1708644945 steps=  488 RMS= 0.92611E-03 Markov E=    -406.6368167     t=   214260.7
Qu      54479 E=     -406.5969478421 steps=  333 RMS= 0.92140E-03 Markov E=    -406.6368167     t=   214261.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54480  did not converge
Qu      54480 E=     -392.1051488175 steps=  993 RMS= 0.33350E-01 Markov E=    -406.5969478     t=   214265.3
Qu      54481 E=     -405.5635148479 steps=  521 RMS= 0.80211E-03 Markov E=    -406.5969478     t=   214266.9
Qu      54482 E=     -402.1210069809 steps=  453 RMS= 0.85300E-03 Markov E=    -405.5635148     t=   214268.2
Qu      54483 E=     -402.4664851425 steps=  451 RMS= 0.93212E-03 Markov E=    -405.5635148     t=   214269.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54484  did not converge
Qu      54484 E=   418585.1635075080 steps= 6617 RMS= 0.57767E-02 Markov E=    -405.5635148     t=   214299.7
Qu      54485 E=     -405.5634837008 steps=  343 RMS= 0.81724E-03 Markov E=    -405.5635148     t=   214300.6
Qu      54486 E=     -369.0918034048 steps=  750 RMS= 0.84679E-03 Markov E=    -405.5634837     t=   214303.3
Qu      54487 E=     -405.5634698580 steps=  382 RMS= 0.94901E-03 Markov E=    -405.5634837     t=   214304.4
Qu      54488 E=     -389.2430720882 steps=  593 RMS= 0.67262E-03 Markov E=    -405.5634699     t=   214306.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54489  did not converge
Qu      54489 E=     -402.4779523815 steps=  964 RMS= 0.40200E-02 Markov E=    -405.5634699     t=   214310.1
Qu      54490 E=     -402.4510109503 steps=  482 RMS= 0.69168E-03 Markov E=    -405.5634699     t=   214311.5
Qu      54491 E=     -401.3748813276 steps=  863 RMS= 0.63251E-03 Markov E=    -405.5634699     t=   214314.6
Qu      54492 E=     -402.4510102893 steps=  487 RMS= 0.86375E-03 Markov E=    -405.5634699     t=   214316.0
Qu      54493 E=     -403.7762808578 steps=  377 RMS= 0.88969E-03 Markov E=    -405.5634699     t=   214317.1
Qu      54494 E=     -406.5969485412 steps=  361 RMS= 0.83631E-03 Markov E=    -405.5634699     t=   214318.0
Qu      54495 E=     -383.5819066961 steps=  753 RMS= 0.92899E-03 Markov E=    -406.5969485     t=   214320.7
Qu      54496 E=     -406.2465509270 steps=  612 RMS= 0.98224E-03 Markov E=    -406.5969485     t=   214322.7
Qu      54497 E=     -402.4556874786 steps=  570 RMS= 0.90775E-03 Markov E=    -406.2465509     t=   214324.5
Qu      54498 E=     -391.8212328572 steps=  969 RMS= 0.46290E-03 Markov E=    -406.2465509     t=   214328.1
Qu      54499 E=     -393.3391174159 steps=  597 RMS= 0.93651E-03 Markov E=    -406.2465509     t=   214330.0
Qu      54500 E=     -393.0131662316 steps=  659 RMS= 0.82233E-03 Markov E=    -406.2465509     t=   214332.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      54501 E=     -402.4581545041 steps=  778 RMS= 0.88042E-03 Markov E=    -406.2465509     t=   214335.0
Qu      54502 E=     -406.2465468935 steps=  325 RMS= 0.86629E-03 Markov E=    -406.2465509     t=   214335.9
Qu      54503 E=     -392.6425525993 steps=  500 RMS= 0.96262E-03 Markov E=    -406.2465469     t=   214337.4
Qu      54504 E=     -402.4534565217 steps=  450 RMS= 0.88820E-03 Markov E=    -406.2465469     t=   214338.7
Qu      54505 E=     -402.3735142818 steps=  808 RMS= 0.69305E-03 Markov E=    -406.2465469     t=   214341.6
Qu      54506 E=     -402.4533474013 steps=  738 RMS= 0.96926E-03 Markov E=    -402.3735143     t=   214344.2
Qu      54507 E=     -402.4534758874 steps=  418 RMS= 0.81906E-03 Markov E=    -402.4533474     t=   214345.4
Qu      54508 E=     -402.4534514720 steps=  567 RMS= 0.90178E-03 Markov E=    -402.4534759     t=   214347.2
Qu      54509 E=     -402.4533870725 steps=  382 RMS= 0.98946E-03 Markov E=    -402.4534515     t=   214348.2
Qu      54510 E=     -398.5190163095 steps=  711 RMS= 0.99740E-03 Markov E=    -402.4533871     t=   214350.6
Qu      54511 E=     -402.4510027228 steps=  410 RMS= 0.87261E-03 Markov E=    -402.4533871     t=   214351.8
Qu      54512 E=     -398.7606585891 steps=  505 RMS= 0.92242E-03 Markov E=    -402.4510027     t=   214353.3
Qu      54513 E=     -352.6545730483 steps=  477 RMS= 0.76725E-03 Markov E=    -402.4510027     t=   214354.8
Qu      54514 E=     -398.5146381110 steps=  567 RMS= 0.94247E-03 Markov E=    -402.4510027     t=   214356.6
Qu      54515 E=     -402.4509803015 steps=  435 RMS= 0.96886E-03 Markov E=    -402.4510027     t=   214357.9
Qu      54516 E=     -398.7606459814 steps=  739 RMS= 0.97577E-03 Markov E=    -402.4509803     t=   214360.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54517  did not converge
Qu      54517 E=   557871.6026506766 steps= 5495 RMS= 0.21437E-02 Markov E=    -402.4509803     t=   214385.8
Qu      54518 E=     -402.4510261615 steps=  508 RMS= 0.87950E-03 Markov E=    -402.4509803     t=   214387.3
Qu      54519 E=     -402.4508111410 steps=  768 RMS= 0.81767E-03 Markov E=    -402.4510262     t=   214390.1
Qu      54520 E=     -389.7103743230 steps=  682 RMS= 0.92397E-03 Markov E=    -402.4508111     t=   214392.4
Qu      54521 E=     -402.5969941637 steps=  473 RMS= 0.72667E-03 Markov E=    -402.4508111     t=   214393.9
Qu      54522 E=     -402.5969476591 steps=  357 RMS= 0.95569E-03 Markov E=    -402.5969942     t=   214394.8
Qu      54523 E=     -393.8791588915 steps=  764 RMS= 0.93225E-03 Markov E=    -402.5969477     t=   214397.4
Qu      54524 E=     -402.5969734641 steps=  368 RMS= 0.99004E-03 Markov E=    -402.5969477     t=   214398.4
Qu      54525 E=     -395.1894112304 steps=  732 RMS= 0.88364E-03 Markov E=    -402.5969735     t=   214401.0
Qu      54526 E=     -389.4794975528 steps=  704 RMS= 0.82918E-03 Markov E=    -402.5969735     t=   214403.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54527  did not converge
Qu      54527 E=   404176.3949129696 steps=  282 RMS=  120.64     Markov E=    -402.5969735     t=   214405.1
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
WARNING - Quench   54528  did not converge
Qu      54528 E=  1644849.4557225130 steps=10000 RMS= 0.95168E-01 Markov E=    -402.5969735     t=   214450.0
Qu      54529 E=     -398.7773006111 steps=  573 RMS= 0.91346E-03 Markov E=    -402.5969735     t=   214451.8
Qu      54530 E=     -402.5969786166 steps=  421 RMS= 0.97784E-03 Markov E=    -402.5969735     t=   214452.9
Qu      54531 E=     -392.2227517118 steps=  680 RMS= 0.84078E-03 Markov E=    -402.5969786     t=   214455.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54532  did not converge
Qu      54532 E=   557880.2599081387 steps= 6353 RMS= 0.59870E-02 Markov E=    -402.5969786     t=   214483.9
Qu      54533 E=     -402.5969598057 steps=  389 RMS= 0.83079E-03 Markov E=    -402.5969786     t=   214484.9
Qu      54534 E=     -398.8142658909 steps=  585 RMS= 0.98796E-03 Markov E=    -402.5969598     t=   214486.8
Qu      54535 E=     2110.1143325014 steps=  947 RMS= 0.71435E-03 Markov E=    -402.5969598     t=   214490.2
Qu      54536 E=     -390.3374672414 steps=  621 RMS= 0.88665E-03 Markov E=    -402.5969598     t=   214492.2
Qu      54537 E=     -395.1901873528 steps=  816 RMS= 0.85846E-03 Markov E=    -402.5969598     t=   214495.1
Qu      54538 E=     -395.2391062060 steps=  737 RMS= 0.87877E-03 Markov E=    -402.5969598     t=   214497.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54539  did not converge
Qu      54539 E=   557881.8951220610 steps= 6714 RMS= 0.11561E-01 Markov E=    -402.5969598     t=   214534.1
Qu      54540 E=     -402.5969871470 steps=  336 RMS= 0.89849E-03 Markov E=    -402.5969598     t=   214535.1
Qu      54541 E=     -398.7606792073 steps=  643 RMS= 0.67200E-03 Markov E=    -402.5969871     t=   214537.6
Qu      54542 E=     3281.4661306112 steps=  853 RMS= 0.84115E-03 Markov E=    -402.5969871     t=   214541.1
Qu      54543 E=     -395.2254743009 steps=  883 RMS= 0.84934E-03 Markov E=    -402.5969871     t=   214544.8
Qu      54544 E=     -398.7769689968 steps=  536 RMS= 0.96517E-03 Markov E=    -402.5969871     t=   214546.7
Qu      54545 E=     -385.4104511057 steps=  664 RMS= 0.89898E-03 Markov E=    -402.5969871     t=   214549.3
Qu      54546 E=     -398.8142776383 steps=  582 RMS= 0.95381E-03 Markov E=    -402.5969871     t=   214551.4
Qu      54547 E=     -402.5969725750 steps=  388 RMS= 0.92468E-03 Markov E=    -402.5969871     t=   214552.6
Qu      54548 E=     -398.7606714979 steps=  466 RMS= 0.97205E-03 Markov E=    -402.5969726     t=   214554.1
Qu      54549 E=     -398.7639666291 steps=  542 RMS= 0.98008E-03 Markov E=    -402.5969726     t=   214556.1
Qu      54550 E=     -398.7606725723 steps=  421 RMS= 0.92986E-03 Markov E=    -402.5969726     t=   214557.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      54551 E=     -402.5969964178 steps=  475 RMS= 0.85665E-03 Markov E=    -402.5969726     t=   214558.9
Qu      54552 E=     -395.3329892662 steps=  799 RMS= 0.94001E-03 Markov E=    -402.5969964     t=   214562.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54553  did not converge
Qu      54553 E=     -392.1827026153 steps=  987 RMS= 0.37860E-01 Markov E=    -402.5969964     t=   214566.7
Qu      54554 E=     -395.2394838734 steps=  591 RMS= 0.91042E-03 Markov E=    -402.5969964     t=   214568.9
Qu      54555 E=     -393.9386038858 steps=  581 RMS= 0.96179E-03 Markov E=    -402.5969964     t=   214571.0
Qu      54556 E=     4452.6312755366 steps=  732 RMS= 0.70425E-03 Markov E=    -402.5969964     t=   214574.0
Qu      54557 E=     -398.3865315149 steps=  616 RMS= 0.97324E-03 Markov E=    -402.5969964     t=   214576.3
Qu      54558 E=     -398.7639593815 steps=  480 RMS= 0.80260E-03 Markov E=    -402.5969964     t=   214577.9
Qu      54559 E=     -402.5969816752 steps=  386 RMS= 0.93507E-03 Markov E=    -402.5969964     t=   214579.0
Qu      54560 E=     -394.4689184502 steps=  706 RMS= 0.93174E-03 Markov E=    -402.5969817     t=   214581.8
Qu      54561 E=     -398.7606796061 steps=  455 RMS= 0.89492E-03 Markov E=    -402.5969817     t=   214583.2
Qu      54562 E=     -395.2394911393 steps=  561 RMS= 0.89767E-03 Markov E=    -402.5969817     t=   214585.3
Qu      54563 E=     -398.7606877530 steps=  491 RMS= 0.86261E-03 Markov E=    -402.5969817     t=   214586.9
Qu      54564 E=     -392.2109435014 steps=  687 RMS= 0.90005E-03 Markov E=    -402.5969817     t=   214589.6
Qu      54565 E=     -382.3509342685 steps=  743 RMS= 0.70707E-03 Markov E=    -402.5969817     t=   214592.6
Qu      54566 E=     -402.2918245426 steps=  747 RMS= 0.78852E-03 Markov E=    -402.5969817     t=   214595.5
Qu      54567 E=     -402.5969910443 steps=  408 RMS= 0.98070E-03 Markov E=    -402.2918245     t=   214596.8
Qu      54568 E=     -402.5969721219 steps=  338 RMS= 0.88548E-03 Markov E=    -402.5969910     t=   214597.7
Qu      54569 E=     -393.5455155209 steps=  430 RMS= 0.77761E-03 Markov E=    -402.5969721     t=   214599.0
Qu      54570 E=     -394.7280762741 steps=  944 RMS= 0.99633E-03 Markov E=    -402.5969721     t=   214603.0
Qu      54571 E=     -399.4418249857 steps=  359 RMS= 0.90269E-03 Markov E=    -402.5969721     t=   214604.0
Qu      54572 E=     -396.3174878992 steps=  794 RMS= 0.86256E-03 Markov E=    -399.4418250     t=   214607.3
Qu      54573 E=     -392.8901644690 steps=  674 RMS= 0.96086E-03 Markov E=    -399.4418250     t=   214610.0
Qu      54574 E=     -392.5002696322 steps= 1004 RMS= 0.84138E-03 Markov E=    -399.4418250     t=   214614.4
Qu      54575 E=     -396.2671169199 steps=  648 RMS= 0.91022E-03 Markov E=    -399.4418250     t=   214616.8
Qu      54576 E=     -389.5059530030 steps=  599 RMS= 0.90243E-03 Markov E=    -399.4418250     t=   214619.0
Qu      54577 E=     -393.8227067081 steps=  589 RMS= 0.84811E-03 Markov E=    -399.4418250     t=   214621.2
Qu      54578 E=     -394.9235636851 steps=  475 RMS= 0.88811E-03 Markov E=    -399.4418250     t=   214622.8
Qu      54579 E=     -399.5482349306 steps=  498 RMS= 0.97131E-03 Markov E=    -399.4418250     t=   214624.5
Qu      54580 E=     -397.8301084083 steps=  497 RMS= 0.77970E-03 Markov E=    -399.5482349     t=   214626.1
Qu      54581 E=     -385.6694599965 steps=  779 RMS= 0.99979E-03 Markov E=    -397.8301084     t=   214629.2
Qu      54582 E=     -395.8313388079 steps=  832 RMS= 0.74137E-03 Markov E=    -397.8301084     t=   214632.6
Qu      54583 E=     -397.8620210484 steps=  465 RMS= 0.98816E-03 Markov E=    -397.8301084     t=   214634.2
Qu      54584 E=     -397.8620246381 steps=  410 RMS= 0.97334E-03 Markov E=    -397.8620210     t=   214635.4
Qu      54585 E=     -396.2341083767 steps=  516 RMS= 0.75397E-03 Markov E=    -397.8620246     t=   214637.2
Qu      54586 E=     -396.2802642497 steps=  592 RMS= 0.78472E-03 Markov E=    -397.8620246     t=   214639.4
Qu      54587 E=     -396.2337888007 steps=  674 RMS= 0.97144E-03 Markov E=    -397.8620246     t=   214642.0
Qu      54588 E=     -396.2802150440 steps=  795 RMS= 0.52894E-03 Markov E=    -397.8620246     t=   214645.3
Qu      54589 E=     -391.1880315876 steps=  661 RMS= 0.97310E-03 Markov E=    -396.2802150     t=   214647.8
Qu      54590 E=     -396.2801405911 steps=  388 RMS= 0.99350E-03 Markov E=    -396.2802150     t=   214649.0
Qu      54591 E=     -395.7248673282 steps=  884 RMS= 0.80889E-03 Markov E=    -396.2801406     t=   214652.1
Qu      54592 E=     -386.7369057153 steps=  757 RMS= 0.91135E-03 Markov E=    -395.7248673     t=   214654.8
Qu      54593 E=     -396.2802332703 steps=  478 RMS= 0.91845E-03 Markov E=    -395.7248673     t=   214656.2
Qu      54594 E=     -396.2802446767 steps=  568 RMS= 0.82421E-03 Markov E=    -396.2802333     t=   214658.0
Qu      54595 E=     -396.2802505392 steps=  489 RMS= 0.93327E-03 Markov E=    -396.2802447     t=   214659.5
Qu      54596 E=     -396.2802274005 steps=  384 RMS= 0.96557E-03 Markov E=    -396.2802505     t=   214660.5
Qu      54597 E=     -391.2186984185 steps=  726 RMS= 0.98042E-03 Markov E=    -396.2802274     t=   214663.0
Qu      54598 E=     -388.5497087885 steps=  769 RMS= 0.97469E-03 Markov E=    -396.2802274     t=   214665.6
Qu      54599 E=     -396.3033347471 steps=  767 RMS= 0.95068E-03 Markov E=    -396.2802274     t=   214668.3
Qu      54600 E=     -376.7190728015 steps=  851 RMS= 0.99936E-03 Markov E=    -396.3033347     t=   214671.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      54601 E=     -392.1671752968 steps=  496 RMS= 0.99751E-03 Markov E=    -396.3033347     t=   214673.0
Qu      54602 E=     -396.2802257312 steps=  480 RMS= 0.86513E-03 Markov E=    -396.3033347     t=   214674.5
Qu      54603 E=     -396.2802226255 steps=  423 RMS= 0.98682E-03 Markov E=    -396.2802257     t=   214675.7
Qu      54604 E=     -396.2801795543 steps=  349 RMS= 0.87596E-03 Markov E=    -396.2802226     t=   214676.6
Qu      54605 E=     -396.2801913341 steps=  441 RMS= 0.81306E-03 Markov E=    -396.2801796     t=   214677.9
Qu      54606 E=     -388.5497721408 steps=  604 RMS= 0.84904E-03 Markov E=    -396.2801913     t=   214679.8
Qu      54607 E=     -392.9201226619 steps=  767 RMS= 0.72090E-03 Markov E=    -396.2801913     t=   214682.4
Qu      54608 E=     -392.5260921596 steps=  466 RMS= 0.94727E-03 Markov E=    -396.2801913     t=   214683.7
Qu      54609 E=     -396.1101915899 steps=  753 RMS= 0.61838E-03 Markov E=    -396.2801913     t=   214686.2
Qu      54610 E=     -396.2906448465 steps=  603 RMS= 0.91448E-03 Markov E=    -396.1101916     t=   214688.2
Qu      54611 E=     -396.2802318388 steps=  498 RMS= 0.96871E-03 Markov E=    -396.2906448     t=   214689.7
Qu      54612 E=     -396.2802473589 steps=  608 RMS= 0.77343E-03 Markov E=    -396.2802318     t=   214691.7
Qu      54613 E=     -396.2802688464 steps=  527 RMS= 0.95958E-03 Markov E=    -396.2802474     t=   214693.3
Qu      54614 E=     -391.1880811781 steps=  537 RMS= 0.87694E-03 Markov E=    -396.2802688     t=   214695.0
Qu      54615 E=     -396.2802158145 steps=  623 RMS= 0.92299E-03 Markov E=    -396.2802688     t=   214697.0
Qu      54616 E=     -377.3764030870 steps= 1125 RMS= 0.93350E-03 Markov E=    -396.2802158     t=   214701.3
Qu      54617 E=     -396.2801793890 steps=  607 RMS= 0.71493E-03 Markov E=    -396.2802158     t=   214703.3
Qu      54618 E=     -396.2801974473 steps=  500 RMS= 0.88411E-03 Markov E=    -396.2801794     t=   214704.8
WARNING - Quench   54619  did not converge
Qu      54619 E=  1644855.8207669030 steps=10000 RMS=  7.6222     Markov E=    -396.2801974     t=   214750.9
Qu      54620 E=     -386.5965177243 steps=  787 RMS= 0.97991E-03 Markov E=    -396.2801974     t=   214753.6
Qu      54621 E=     -396.2802127919 steps=  537 RMS= 0.90846E-03 Markov E=    -396.2801974     t=   214755.3
Qu      54622 E=     -396.2802462220 steps=  648 RMS= 0.77507E-03 Markov E=    -396.2802128     t=   214757.5
Qu      54623 E=     -396.2802162542 steps=  438 RMS= 0.95079E-03 Markov E=    -396.2802462     t=   214758.7
Qu      54624 E=     -396.2695781993 steps=  791 RMS= 0.94326E-03 Markov E=    -396.2802163     t=   214761.5
Qu      54625 E=     -396.2802313263 steps=  613 RMS= 0.97536E-03 Markov E=    -396.2695782     t=   214763.5
Qu      54626 E=     -396.2802342873 steps=  618 RMS= 0.92303E-03 Markov E=    -396.2802313     t=   214765.5
Qu      54627 E=     -392.4269481881 steps=  800 RMS= 0.93867E-03 Markov E=    -396.2802343     t=   214768.4
Qu      54628 E=     -392.3667425322 steps=  749 RMS= 0.95649E-03 Markov E=    -396.2802343     t=   214770.9
Qu      54629 E=     -396.2802337188 steps=  452 RMS= 0.73952E-03 Markov E=    -396.2802343     t=   214772.2
Qu      54630 E=     -396.2802905340 steps=  489 RMS= 0.97392E-03 Markov E=    -396.2802337     t=   214773.7
Qu      54631 E=     -396.2802053936 steps=  478 RMS= 0.75193E-03 Markov E=    -396.2802905     t=   214775.1
Qu      54632 E=     -396.2802324206 steps=  509 RMS= 0.81029E-03 Markov E=    -396.2802054     t=   214776.6
Qu      54633 E=     -391.2284447789 steps=  727 RMS= 0.96009E-03 Markov E=    -396.2802324     t=   214779.1
Qu      54634 E=     -390.0164131529 steps=  442 RMS= 0.84057E-03 Markov E=    -396.2802324     t=   214780.4
Qu      54635 E=     -396.3056937598 steps=  706 RMS= 0.52293E-03 Markov E=    -396.2802324     t=   214782.7
Qu      54636 E=     -396.2801953852 steps=  393 RMS= 0.92240E-03 Markov E=    -396.3056938     t=   214783.8
Qu      54637 E=     -396.2340744540 steps=  440 RMS= 0.98220E-03 Markov E=    -396.2801954     t=   214785.1
Qu      54638 E=     -386.2441540082 steps=  681 RMS= 0.92041E-03 Markov E=    -396.2340745     t=   214787.3
Qu      54639 E=     -393.9830429769 steps=  631 RMS= 0.82882E-03 Markov E=    -396.2340745     t=   214789.4
Qu      54640 E=     -396.2340063011 steps=  678 RMS= 0.91637E-03 Markov E=    -396.2340745     t=   214791.7
Qu      54641 E=     -396.2340795410 steps=  539 RMS= 0.96746E-03 Markov E=    -396.2340063     t=   214793.5
Qu      54642 E=     -395.5388364022 steps=  796 RMS= 0.67381E-03 Markov E=    -396.2340795     t=   214796.2
Qu      54643 E=     -396.2802682183 steps=  531 RMS= 0.73811E-03 Markov E=    -395.5388364     t=   214797.8
Qu      54644 E=     -396.2802730808 steps=  481 RMS= 0.70145E-03 Markov E=    -396.2802682     t=   214799.2
Qu      54645 E=     -388.2248097077 steps=  810 RMS= 0.96361E-03 Markov E=    -396.2802731     t=   214802.1
Qu      54646 E=     -393.2938157859 steps=  497 RMS= 0.94308E-03 Markov E=    -396.2802731     t=   214803.6
Qu      54647 E=     -396.2901060333 steps=  531 RMS= 0.93407E-03 Markov E=    -396.2802731     t=   214805.2
Qu      54648 E=     -396.2904273088 steps=  639 RMS= 0.98711E-03 Markov E=    -396.2901060     t=   214807.3
Qu      54649 E=     -396.2800982007 steps=  522 RMS= 0.97160E-03 Markov E=    -396.2904273     t=   214808.9
Qu      54650 E=     -396.2848766858 steps=  540 RMS= 0.95374E-03 Markov E=    -396.2800982     t=   214810.6
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      54651 E=     -396.2802045772 steps=  498 RMS= 0.90418E-03 Markov E=    -396.2848767     t=   214812.1
Qu      54652 E=     -389.9358428550 steps=  558 RMS= 0.98582E-03 Markov E=    -396.2802046     t=   214813.9
Qu      54653 E=     -396.2802311093 steps=  448 RMS= 0.87304E-03 Markov E=    -396.2802046     t=   214815.2
Qu      54654 E=     -385.0503888008 steps=  535 RMS= 0.92005E-03 Markov E=    -396.2802311     t=   214816.9
Qu      54655 E=     -396.2914226879 steps=  629 RMS= 0.98233E-03 Markov E=    -396.2802311     t=   214819.0
Qu      54656 E=     -391.0515418670 steps=  491 RMS= 0.91225E-03 Markov E=    -396.2914227     t=   214820.5
Qu      54657 E=     -396.2802256318 steps=  527 RMS= 0.64759E-03 Markov E=    -396.2914227     t=   214822.1
Qu      54658 E=     -396.2802076208 steps=  433 RMS= 0.83092E-03 Markov E=    -396.2802256     t=   214823.3
Qu      54659 E=     -395.9847332468 steps=  762 RMS= 0.85002E-03 Markov E=    -396.2802076     t=   214825.9
Qu      54660 E=     -396.2802442345 steps=  654 RMS= 0.88963E-03 Markov E=    -396.2802076     t=   214828.2
Qu      54661 E=     -396.3139281791 steps=  675 RMS= 0.93033E-03 Markov E=    -396.2802442     t=   214830.5
Qu      54662 E=     -394.5764804997 steps=  612 RMS= 0.88428E-03 Markov E=    -396.3139282     t=   214832.5
Qu      54663 E=     -396.7392977787 steps=  654 RMS= 0.98219E-03 Markov E=    -396.3139282     t=   214834.7
Qu      54664 E=     -390.3161073220 steps=  725 RMS= 0.96731E-03 Markov E=    -396.7392978     t=   214837.3
Qu      54665 E=     -396.7392776013 steps=  591 RMS= 0.93748E-03 Markov E=    -396.7392978     t=   214839.2
Qu      54666 E=     -396.7391776548 steps=  429 RMS= 0.85613E-03 Markov E=    -396.7392776     t=   214840.4
Qu      54667 E=     -392.0662143694 steps=  601 RMS= 0.84400E-03 Markov E=    -396.7391777     t=   214842.4
Qu      54668 E=     -396.7338137575 steps=  663 RMS= 0.98919E-03 Markov E=    -396.7391777     t=   214844.6
Qu      54669 E=     3271.4020827749 steps=  541 RMS= 0.75086E-03 Markov E=    -396.7338138     t=   214846.3
Qu      54670 E=     -396.7603238294 steps=  751 RMS= 0.93652E-03 Markov E=    -396.7338138     t=   214848.8
Qu      54671 E=     -388.5078869174 steps=  534 RMS= 0.88913E-03 Markov E=    -396.7603238     t=   214850.4
Qu      54672 E=     -391.6727877297 steps=  683 RMS= 0.99131E-03 Markov E=    -396.7603238     t=   214852.7
Qu      54673 E=     -396.7392781649 steps=  382 RMS= 0.99349E-03 Markov E=    -396.7603238     t=   214853.7
Qu      54674 E=     -394.9147019194 steps=  783 RMS= 0.72114E-03 Markov E=    -396.7392782     t=   214856.5
Qu      54675 E=     -396.7039747824 steps=  881 RMS= 0.98312E-03 Markov E=    -396.7392782     t=   214859.7
Qu      54676 E=     -396.6925916819 steps=  467 RMS= 0.90205E-03 Markov E=    -396.7039748     t=   214861.0
Qu      54677 E=     -394.3614022877 steps=  576 RMS= 0.98599E-03 Markov E=    -396.6925917     t=   214862.9
Qu      54678 E=     -391.3398457876 steps=  577 RMS= 0.48633E-03 Markov E=    -396.6925917     t=   214864.8
Qu      54679 E=     -396.6925881401 steps=  435 RMS= 0.98876E-03 Markov E=    -396.6925917     t=   214866.1
Qu      54680 E=     -391.3161390697 steps=  755 RMS= 0.92393E-03 Markov E=    -396.6925881     t=   214868.7
Qu      54681 E=     4455.6511549991 steps=  869 RMS= 0.84232E-03 Markov E=    -396.6925881     t=   214871.9
Qu      54682 E=     -396.6928251617 steps=  826 RMS= 0.93218E-03 Markov E=    -396.6925881     t=   214874.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54683  did not converge
Qu      54683 E=   407368.9837289817 steps= 5908 RMS= 0.33342E-02 Markov E=    -396.6928252     t=   214901.8
Qu      54684 E=     -397.5424843645 steps=  651 RMS= 0.63905E-03 Markov E=    -396.6928252     t=   214903.9
Qu      54685 E=     -396.7393052278 steps=  496 RMS= 0.98559E-03 Markov E=    -397.5424844     t=   214905.4
Qu      54686 E=     -392.8283871273 steps=  595 RMS= 0.99450E-03 Markov E=    -396.7393052     t=   214907.4
Qu      54687 E=     -396.6925951330 steps=  467 RMS= 0.94123E-03 Markov E=    -396.7393052     t=   214908.7
Qu      54688 E=     -396.6925341634 steps=  663 RMS= 0.99974E-03 Markov E=    -396.6925951     t=   214911.0
WARNING - Quench   54689  did not converge
Qu      54689 E=   919927.5892918635 steps=10000 RMS=  1.6957     Markov E=    -396.6925342     t=   214955.3
Qu      54690 E=     -396.6925950096 steps=  361 RMS= 0.70449E-03 Markov E=    -396.6925342     t=   214956.3
Qu      54691 E=     -390.4878527943 steps=  465 RMS= 0.90604E-03 Markov E=    -396.6925950     t=   214957.6
Qu      54692 E=     -396.6925827667 steps=  475 RMS= 0.84347E-03 Markov E=    -396.6925950     t=   214959.0
Qu      54693 E=     -396.6925716347 steps=  649 RMS= 0.90714E-03 Markov E=    -396.6925828     t=   214961.2
Qu      54694 E=     -396.6925890186 steps=  504 RMS= 0.84944E-03 Markov E=    -396.6925716     t=   214962.8
Qu      54695 E=     -396.6925563635 steps=  778 RMS= 0.98107E-03 Markov E=    -396.6925890     t=   214965.5
Qu      54696 E=     -396.6925757055 steps=  427 RMS= 0.98513E-03 Markov E=    -396.6925564     t=   214966.7
Qu      54697 E=     -396.6925838486 steps=  407 RMS= 0.94702E-03 Markov E=    -396.6925757     t=   214967.9
Qu      54698 E=     -396.6925954499 steps=  684 RMS= 0.51586E-03 Markov E=    -396.6925838     t=   214970.2
Qu      54699 E=     -396.6925943725 steps=  547 RMS= 0.80468E-03 Markov E=    -396.6925954     t=   214972.0
Qu      54700 E=     -396.7392720032 steps=  593 RMS= 0.96417E-03 Markov E=    -396.6925944     t=   214973.9
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      54701 E=     -396.7392762347 steps=  451 RMS= 0.78608E-03 Markov E=    -396.7392720     t=   214975.2
Qu      54702 E=     -386.4580979574 steps=  704 RMS= 0.88495E-03 Markov E=    -396.7392762     t=   214977.6
Qu      54703 E=     -394.8145845659 steps=  815 RMS= 0.66352E-03 Markov E=    -396.7392762     t=   214980.6
Qu      54704 E=     -380.4914211277 steps=  971 RMS= 0.98124E-03 Markov E=    -396.7392762     t=   214984.2
Qu      54705 E=     -396.7392562147 steps=  439 RMS= 0.89075E-03 Markov E=    -396.7392762     t=   214985.4
Qu      54706 E=     -396.7392848000 steps=  476 RMS= 0.96563E-03 Markov E=    -396.7392562     t=   214986.8
Qu      54707 E=     -390.8573772586 steps=  990 RMS= 0.85765E-03 Markov E=    -396.7392848     t=   214990.6
Qu      54708 E=     -391.6727919311 steps=  556 RMS= 0.91386E-03 Markov E=    -396.7392848     t=   214992.4
Qu      54709 E=     -396.7392680333 steps=  379 RMS= 0.87295E-03 Markov E=    -396.7392848     t=   214993.4
Qu      54710 E=     -382.1439120249 steps=  761 RMS= 0.75717E-03 Markov E=    -396.7392680     t=   214996.0
Qu      54711 E=     -396.2865057356 steps=  616 RMS= 0.98127E-03 Markov E=    -396.7392680     t=   214998.1
Qu      54712 E=     -396.7392047306 steps=  389 RMS= 0.99222E-03 Markov E=    -396.7392680     t=   214999.1
Qu      54713 E=     -396.5147008166 steps=  692 RMS= 0.84583E-03 Markov E=    -396.7392047     t=   215001.4
Qu      54714 E=     -391.6623852324 steps=  574 RMS= 0.78847E-03 Markov E=    -396.5147008     t=   215003.2
Qu      54715 E=     -391.6627334453 steps=  502 RMS= 0.83748E-03 Markov E=    -396.5147008     t=   215004.7
Qu      54716 E=     -396.6923372851 steps=  902 RMS= 0.66224E-03 Markov E=    -396.5147008     t=   215007.9
Qu      54717 E=     -396.6925985819 steps=  526 RMS= 0.93056E-03 Markov E=    -396.6923373     t=   215009.6
Qu      54718 E=     -396.6925920322 steps=  429 RMS= 0.82962E-03 Markov E=    -396.6925986     t=   215010.8
Qu      54719 E=     -396.6925998465 steps=  468 RMS= 0.72107E-03 Markov E=    -396.6925920     t=   215012.2
Qu      54720 E=     -396.6925954004 steps=  394 RMS= 0.56817E-03 Markov E=    -396.6925998     t=   215013.2
Qu      54721 E=     -396.6925727101 steps=  421 RMS= 0.94839E-03 Markov E=    -396.6925954     t=   215014.4
Qu      54722 E=     -396.8102263434 steps=  756 RMS= 0.84491E-03 Markov E=    -396.6925727     t=   215017.0
Qu      54723 E=     -386.6833338497 steps=  522 RMS= 0.94998E-03 Markov E=    -396.8102263     t=   215018.6
Qu      54724 E=     -396.6925659153 steps=  452 RMS= 0.90435E-03 Markov E=    -396.8102263     t=   215019.9
Qu      54725 E=     4458.9864750896 steps=  901 RMS= 0.97472E-03 Markov E=    -396.6925659     t=   215023.2
Qu      54726 E=     -396.6926004025 steps=  435 RMS= 0.96261E-03 Markov E=    -396.6925659     t=   215024.4
Qu      54727 E=     -382.8682509056 steps=  902 RMS= 0.91243E-03 Markov E=    -396.6926004     t=   215027.5
Qu      54728 E=     -388.8633444772 steps=  568 RMS= 0.98838E-03 Markov E=    -396.6926004     t=   215029.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54729  did not converge
Qu      54729 E=  1454354.3543590580 steps= 7400 RMS= 0.15774E-01 Markov E=    -396.6926004     t=   215063.1
Qu      54730 E=     -389.5789981870 steps=  503 RMS= 0.99395E-03 Markov E=    -396.6926004     t=   215064.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54731  did not converge
Qu      54731 E=     -396.7009121592 steps=  975 RMS= 0.46289E-02 Markov E=    -396.6926004     t=   215068.3
Qu      54732 E=     -383.9513462072 steps=  824 RMS= 0.92168E-03 Markov E=    -396.7009122     t=   215071.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54733  did not converge
Qu      54733 E=   418583.3531627023 steps= 5695 RMS= 0.87762E-02 Markov E=    -396.7009122     t=   215097.1
Qu      54734 E=     -392.6679764956 steps=  675 RMS= 0.94763E-03 Markov E=    -396.7009122     t=   215099.4
Qu      54735 E=     -396.6925805610 steps=  704 RMS= 0.86779E-03 Markov E=    -396.7009122     t=   215101.8
Qu      54736 E=     -396.7759464601 steps=  784 RMS= 0.83421E-03 Markov E=    -396.6925806     t=   215104.5
Qu      54737 E=     -383.1878648848 steps=  978 RMS= 0.59874E-03 Markov E=    -396.7759465     t=   215108.0
Qu      54738 E=   147615.7887768953 steps= 2974 RMS= 0.96152E-03 Markov E=    -396.7759465     t=   215121.2
Qu      54739 E=     -397.5425041048 steps=  455 RMS= 0.98867E-03 Markov E=    -396.7759465     t=   215122.5
Qu      54740 E=     -396.7392876757 steps=  463 RMS= 0.93271E-03 Markov E=    -397.5425041     t=   215123.9
Qu      54741 E=     -396.7392574494 steps=  447 RMS= 0.75095E-03 Markov E=    -396.7392877     t=   215125.2
Qu      54742 E=     -386.6833304751 steps=  542 RMS= 0.96618E-03 Markov E=    -396.7392574     t=   215126.9
Qu      54743 E=     -393.8129002397 steps=  559 RMS= 0.84813E-03 Markov E=    -396.7392574     t=   215128.7
Qu      54744 E=     -396.7395025795 steps=  487 RMS= 0.94574E-03 Markov E=    -396.7392574     t=   215130.1
Qu      54745 E=     -396.3475468459 steps=  721 RMS= 0.74242E-03 Markov E=    -396.7395026     t=   215132.6
Qu      54746 E=     -396.7392998947 steps=  418 RMS= 0.82833E-03 Markov E=    -396.3475468     t=   215133.7
Qu      54747 E=     -396.7392604402 steps=  438 RMS= 0.95898E-03 Markov E=    -396.7392999     t=   215135.0
Qu      54748 E=     -396.7392681111 steps=  459 RMS= 0.97358E-03 Markov E=    -396.7392604     t=   215136.3
Qu      54749 E=     -394.7394446088 steps=  561 RMS= 0.90159E-03 Markov E=    -396.7392681     t=   215138.1
Qu      54750 E=     -394.7394945729 steps=  767 RMS= 0.73433E-03 Markov E=    -394.7394446     t=   215140.9
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54751  did not converge
Qu      54751 E=   418584.6044312466 steps= 5500 RMS= 0.27653E-02 Markov E=    -394.7394946     t=   215165.7
Qu      54752 E=     -394.7394500363 steps=  339 RMS= 0.89725E-03 Markov E=    -394.7394946     t=   215166.6
Qu      54753 E=     -384.2145028226 steps=  575 RMS= 0.99304E-03 Markov E=    -394.7394500     t=   215168.3
Qu      54754 E=     -396.7395842853 steps=  600 RMS= 0.64851E-03 Markov E=    -394.7394500     t=   215170.2
WARNING - Quench   54755  did not converge
Qu      54755 E=   919928.0308869785 steps=10000 RMS=  3.0229     Markov E=    -396.7395843     t=   215215.1
Qu      54756 E=     -395.3117761235 steps=  956 RMS= 0.87777E-03 Markov E=    -396.7395843     t=   215218.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54757  did not converge
Qu      54757 E=   407373.1882107311 steps= 7114 RMS= 0.17802E-01 Markov E=    -396.7395843     t=   215251.2
Qu      54758 E=     -396.7855243619 steps=  699 RMS= 0.66460E-03 Markov E=    -396.7395843     t=   215253.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54759  did not converge
Qu      54759 E=     -387.5387517518 steps=  997 RMS=  12.567     Markov E=    -396.7855244     t=   215257.2
Qu      54760 E=     -382.5056572671 steps=  977 RMS= 0.63171E-03 Markov E=    -396.7855244     t=   215260.7
Qu      54761 E=     -396.7392661095 steps=  621 RMS= 0.70893E-03 Markov E=    -396.7855244     t=   215262.7
Qu      54762 E=     -391.5945578843 steps=  691 RMS= 0.90767E-03 Markov E=    -396.7392661     t=   215265.0
Qu      54763 E=     -396.7392667709 steps=  473 RMS= 0.85478E-03 Markov E=    -396.7392661     t=   215266.4
Qu      54764 E=     -389.2164838492 steps=  790 RMS= 0.82699E-03 Markov E=    -396.7392668     t=   215269.1
Qu      54765 E=     -396.7392616848 steps=  399 RMS= 0.91348E-03 Markov E=    -396.7392668     t=   215270.2
Qu      54766 E=     -368.6783241580 steps=  581 RMS= 0.88902E-03 Markov E=    -396.7392617     t=   215272.1
Qu      54767 E=     3280.4461741216 steps=  850 RMS= 0.84977E-03 Markov E=    -396.7392617     t=   215275.1
Qu      54768 E=     -396.6925220656 steps=  809 RMS= 0.97535E-03 Markov E=    -396.7392617     t=   215278.1
Qu      54769 E=     -396.6680321829 steps=  685 RMS= 0.80133E-03 Markov E=    -396.6925221     t=   215280.4
Qu      54770 E=     -396.6925743800 steps=  393 RMS= 0.95588E-03 Markov E=    -396.6680322     t=   215281.4
WARNING - Quench   54771  did not converge
Qu      54771 E=  1740592.7396824660 steps=10000 RMS= 0.62235     Markov E=    -396.6925744     t=   215326.6
Qu      54772 E=     -394.7394941855 steps=  459 RMS= 0.95865E-03 Markov E=    -396.6925744     t=   215328.0
Qu      54773 E=     -392.1204480076 steps=  924 RMS= 0.93043E-03 Markov E=    -396.6925744     t=   215331.2
Qu      54774 E=     -396.7419818669 steps=  651 RMS= 0.78794E-03 Markov E=    -396.6925744     t=   215333.3
Qu      54775 E=     -394.7394750841 steps=  640 RMS= 0.99788E-03 Markov E=    -396.7419819     t=   215335.5
Qu      54776 E=     -396.7392456966 steps=  555 RMS= 0.99864E-03 Markov E=    -396.7419819     t=   215337.2
Qu      54777 E=     -396.7391606275 steps=  301 RMS= 0.90549E-03 Markov E=    -396.7392457     t=   215338.0
Qu      54778 E=     -388.0685695747 steps=  485 RMS= 0.64330E-03 Markov E=    -396.7391606     t=   215339.4
Qu      54779 E=     -391.6820841636 steps=  715 RMS= 0.67638E-03 Markov E=    -396.7391606     t=   215341.8
Qu      54780 E=     2109.5011017578 steps=  839 RMS= 0.53489E-03 Markov E=    -396.7391606     t=   215344.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54781  did not converge
Qu      54781 E=   407373.8131840947 steps= 6248 RMS= 0.54099E-02 Markov E=    -396.7391606     t=   215373.2
Qu      54782 E=     -375.9905869888 steps=  762 RMS= 0.50845E-03 Markov E=    -396.7391606     t=   215375.9
Qu      54783 E=     -391.6585791270 steps=  774 RMS= 0.84978E-03 Markov E=    -396.7391606     t=   215378.6
Qu      54784 E=     -389.0121912991 steps=  469 RMS= 0.89243E-03 Markov E=    -396.7391606     t=   215380.0
Qu      54785 E=     -391.6099019509 steps=  694 RMS= 0.87395E-03 Markov E=    -396.7391606     t=   215382.3
Qu      54786 E=     -395.1959625509 steps=  494 RMS= 0.88676E-03 Markov E=    -396.7391606     t=   215383.8
Qu      54787 E=     -388.9840632978 steps=  869 RMS= 0.77754E-03 Markov E=    -396.7391606     t=   215387.0
Qu      54788 E=     -392.9209833154 steps=  520 RMS= 0.90469E-03 Markov E=    -396.7391606     t=   215388.6
Qu      54789 E=     -405.1035389779 steps=  409 RMS= 0.88844E-03 Markov E=    -396.7391606     t=   215389.8
Qu      54790 E=     -400.0201136676 steps=  748 RMS= 0.89816E-03 Markov E=    -405.1035390     t=   215392.3
Qu      54791 E=     -367.9834903158 steps=  733 RMS= 0.92824E-03 Markov E=    -405.1035390     t=   215394.8
Qu      54792 E=     -382.6307581479 steps=  504 RMS= 0.82636E-03 Markov E=    -405.1035390     t=   215396.3
WARNING - Quench   54793  did not converge
Qu      54793 E=  1015621.5128147120 steps=10000 RMS= 0.36979     Markov E=    -405.1035390     t=   215440.6
Qu      54794 E=     -399.9922712623 steps=  513 RMS= 0.88543E-03 Markov E=    -405.1035390     t=   215442.2
Qu      54795 E=     -397.2364447734 steps=  732 RMS= 0.74972E-03 Markov E=    -405.1035390     t=   215444.8
Qu      54796 E=     -405.1035232772 steps=  492 RMS= 0.71693E-03 Markov E=    -405.1035390     t=   215446.3
Qu      54797 E=     -397.2439411648 steps=  679 RMS= 0.87219E-03 Markov E=    -405.1035233     t=   215448.6
Qu      54798 E=     -396.9898199189 steps=  756 RMS= 0.64103E-03 Markov E=    -405.1035233     t=   215451.2
Qu      54799 E=     -405.1035372988 steps=  382 RMS= 0.87991E-03 Markov E=    -405.1035233     t=   215452.2
Qu      54800 E=     -401.1640121102 steps=  569 RMS= 0.92539E-03 Markov E=    -405.1035373     t=   215454.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      54801 E=     -401.1639665257 steps=  403 RMS= 0.94666E-03 Markov E=    -405.1035373     t=   215455.3
Qu      54802 E=     -401.1639777073 steps=  452 RMS= 0.91546E-03 Markov E=    -405.1035373     t=   215456.6
Qu      54803 E=     -396.1699533293 steps=  556 RMS= 0.94976E-03 Markov E=    -405.1035373     t=   215458.4
Qu      54804 E=     -401.1640139731 steps=  601 RMS= 0.75566E-03 Markov E=    -405.1035373     t=   215460.4
Qu      54805 E=     -383.1997019082 steps=  721 RMS= 0.84561E-03 Markov E=    -405.1035373     t=   215462.8
Qu      54806 E=     -396.1321366509 steps=  704 RMS= 0.95637E-03 Markov E=    -405.1035373     t=   215465.3
Qu      54807 E=     -388.7782214725 steps=  768 RMS= 0.94928E-03 Markov E=    -405.1035373     t=   215467.9
Qu      54808 E=     -401.1639987987 steps=  475 RMS= 0.91434E-03 Markov E=    -405.1035373     t=   215469.4
Qu      54809 E=     -401.1143781002 steps=  489 RMS= 0.99125E-03 Markov E=    -405.1035373     t=   215470.9
Qu      54810 E=     -392.2549549594 steps=  910 RMS= 0.69271E-03 Markov E=    -405.1035373     t=   215474.2
Qu      54811 E=     -397.2364366494 steps=  742 RMS= 0.81310E-03 Markov E=    -405.1035373     t=   215476.9
Qu      54812 E=     -405.1035367902 steps=  326 RMS= 0.92361E-03 Markov E=    -405.1035373     t=   215477.7
Qu      54813 E=     -401.1640167081 steps=  501 RMS= 0.83199E-03 Markov E=    -405.1035368     t=   215479.2
Qu      54814 E=     -401.1639561415 steps=  423 RMS= 0.97211E-03 Markov E=    -405.1035368     t=   215480.4
Qu      54815 E=     -387.1240404139 steps=  611 RMS= 0.79329E-03 Markov E=    -405.1035368     t=   215482.4
Qu      54816 E=     -401.1640054420 steps=  615 RMS= 0.86106E-03 Markov E=    -405.1035368     t=   215484.5
Qu      54817 E=     -386.6726518298 steps=  697 RMS= 0.92670E-03 Markov E=    -405.1035368     t=   215486.7
Qu      54818 E=     -386.3857119458 steps= 1011 RMS= 0.76462E-03 Markov E=    -405.1035368     t=   215490.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54819  did not converge
Qu      54819 E=   407368.6974498361 steps= 7648 RMS= 0.53670E-02 Markov E=    -405.1035368     t=   215525.5
Qu      54820 E=     -405.1035200950 steps=  395 RMS= 0.75061E-03 Markov E=    -405.1035368     t=   215526.6
Qu      54821 E=     -383.1911933166 steps=  771 RMS= 0.97717E-03 Markov E=    -405.1035201     t=   215529.3
WARNING - Quench   54822  did not converge
Qu      54822 E=   942179.4866537699 steps=10000 RMS= 0.45559     Markov E=    -405.1035201     t=   215574.7
Qu      54823 E=     -401.1640135353 steps=  606 RMS= 0.91964E-03 Markov E=    -405.1035201     t=   215576.7
Qu      54824 E=     -396.1699388229 steps=  462 RMS= 0.99102E-03 Markov E=    -405.1035201     t=   215578.1
Qu      54825 E=     -393.2194253734 steps=  709 RMS= 0.80459E-03 Markov E=    -405.1035201     t=   215580.5
Qu      54826 E=     -405.1035332488 steps=  366 RMS= 0.93398E-03 Markov E=    -405.1035201     t=   215581.5
Qu      54827 E=     -405.1035298927 steps=  392 RMS= 0.97748E-03 Markov E=    -405.1035332     t=   215582.6
Qu      54828 E=     -397.2364374365 steps=  750 RMS= 0.67130E-03 Markov E=    -405.1035299     t=   215585.2
Qu      54829 E=     -393.4910631892 steps=  831 RMS= 0.78069E-03 Markov E=    -405.1035299     t=   215588.2
Qu      54830 E=     -403.3231378565 steps=  527 RMS= 0.87230E-03 Markov E=    -405.1035299     t=   215589.9
Qu      54831 E=   147608.2744145781 steps= 4185 RMS= 0.87550E-03 Markov E=    -405.1035299     t=   215608.4
Qu      54832 E=     -387.7527154153 steps=  570 RMS= 0.97101E-03 Markov E=    -405.1035299     t=   215610.2
Qu      54833 E=     -376.4950828686 steps=  616 RMS= 0.85330E-03 Markov E=    -405.1035299     t=   215612.3
Qu      54834 E=     -405.1035196026 steps=  330 RMS= 0.99049E-03 Markov E=    -405.1035299     t=   215613.1
Qu      54835 E=     -401.1640087145 steps=  475 RMS= 0.98440E-03 Markov E=    -405.1035196     t=   215614.5
Qu      54836 E=     -397.2364020749 steps=  527 RMS= 0.80576E-03 Markov E=    -401.1640087     t=   215616.2
Qu      54837 E=     -401.1640059351 steps=  396 RMS= 0.91101E-03 Markov E=    -401.1640087     t=   215617.3
Qu      54838 E=     -370.9608875684 steps=  965 RMS= 0.88657E-03 Markov E=    -401.1640059     t=   215620.8
Qu      54839 E=     -397.2364147475 steps=  484 RMS= 0.90686E-03 Markov E=    -401.1640059     t=   215622.2
Qu      54840 E=     -397.1759921503 steps=  688 RMS= 0.95837E-03 Markov E=    -401.1640059     t=   215624.6
Qu      54841 E=     -397.2472084658 steps=  719 RMS= 0.46846E-03 Markov E=    -401.1640059     t=   215627.0
Qu      54842 E=     -401.1639473889 steps=  314 RMS= 0.88478E-03 Markov E=    -401.1640059     t=   215627.8
Qu      54843 E=     -396.6974339287 steps=  702 RMS= 0.88867E-03 Markov E=    -401.1639474     t=   215630.3
Qu      54844 E=     -392.4789454856 steps=  633 RMS= 0.90991E-03 Markov E=    -401.1639474     t=   215632.4
Qu      54845 E=     -401.1689542940 steps=  448 RMS= 0.97114E-03 Markov E=    -401.1639474     t=   215633.7
Qu      54846 E=     -396.8158399850 steps=  706 RMS= 0.90365E-03 Markov E=    -401.1689543     t=   215636.1
Qu      54847 E=     -400.1402200075 steps=  577 RMS= 0.67081E-03 Markov E=    -401.1689543     t=   215638.0
Qu      54848 E=     -401.1639804495 steps=  358 RMS= 0.95674E-03 Markov E=    -401.1689543     t=   215639.0
Qu      54849 E=     -397.2364354813 steps=  404 RMS= 0.65751E-03 Markov E=    -401.1639804     t=   215640.1
Qu      54850 E=     -401.1639976944 steps=  345 RMS= 0.96833E-03 Markov E=    -401.1639804     t=   215641.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      54851 E=     -392.4716376068 steps=  737 RMS= 0.89299E-03 Markov E=    -401.1639977     t=   215643.6
Qu      54852 E=     -397.2921809449 steps=  546 RMS= 0.98718E-03 Markov E=    -401.1639977     t=   215645.3
Qu      54853 E=     -401.1639998558 steps=  396 RMS= 0.95370E-03 Markov E=    -401.1639977     t=   215646.4
Qu      54854 E=     -388.9745643428 steps=  874 RMS= 0.81291E-03 Markov E=    -401.1639999     t=   215649.6
Qu      54855 E=     -378.8082595193 steps=  502 RMS= 0.98099E-03 Markov E=    -401.1639999     t=   215651.1
Qu      54856 E=     -397.2364524844 steps=  503 RMS= 0.89891E-03 Markov E=    -401.1639999     t=   215652.7
Qu      54857 E=     -397.2394232654 steps=  705 RMS= 0.80545E-03 Markov E=    -401.1639999     t=   215655.1
Qu      54858 E=     -397.2364338376 steps=  355 RMS= 0.94888E-03 Markov E=    -401.1639999     t=   215656.0
Qu      54859 E=     -397.2364401888 steps=  477 RMS= 0.96974E-03 Markov E=    -401.1639999     t=   215657.5
Qu      54860 E=     -401.1640089532 steps=  424 RMS= 0.90912E-03 Markov E=    -401.1639999     t=   215658.7
Qu      54861 E=     -394.0328195762 steps=  862 RMS= 0.97178E-03 Markov E=    -401.1640090     t=   215661.8
Qu      54862 E=     -397.2364340243 steps=  598 RMS= 0.82286E-03 Markov E=    -401.1640090     t=   215663.8
Qu      54863 E=     -397.2364501714 steps=  631 RMS= 0.94449E-03 Markov E=    -401.1640090     t=   215665.9
Qu      54864 E=     -401.1640030165 steps=  387 RMS= 0.87490E-03 Markov E=    -401.1640090     t=   215667.0
Qu      54865 E=     -397.2364515066 steps=  498 RMS= 0.96919E-03 Markov E=    -401.1640030     t=   215668.5
Qu      54866 E=     -397.2368814298 steps=  571 RMS= 0.99595E-03 Markov E=    -401.1640030     t=   215670.3
Qu      54867 E=     -377.8426542541 steps=  820 RMS= 0.97929E-03 Markov E=    -401.1640030     t=   215673.2
Qu      54868 E=     -397.1760248323 steps=  657 RMS= 0.97978E-03 Markov E=    -401.1640030     t=   215675.5
Qu      54869 E=     -397.2391191137 steps=  561 RMS= 0.89083E-03 Markov E=    -401.1640030     t=   215677.3
Qu      54870 E=     -390.8785264834 steps=  946 RMS= 0.79917E-03 Markov E=    -401.1640030     t=   215680.7
Qu      54871 E=     -379.9827117907 steps=  475 RMS= 0.48019E-03 Markov E=    -401.1640030     t=   215682.1
Qu      54872 E=     -397.2654552757 steps=  629 RMS= 0.86463E-03 Markov E=    -401.1640030     t=   215684.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54873  did not converge
Qu      54873 E=   407371.6603456142 steps= 5797 RMS= 0.68485E-02 Markov E=    -401.1640030     t=   215710.8
Qu      54874 E=     -397.2364470794 steps=  503 RMS= 0.91547E-03 Markov E=    -401.1640030     t=   215712.4
Qu      54875 E=     -401.1640175751 steps=  492 RMS= 0.98736E-03 Markov E=    -397.2364471     t=   215713.9
Qu      54876 E=     -397.2364554085 steps=  475 RMS= 0.85320E-03 Markov E=    -401.1640176     t=   215715.3
Qu      54877 E=     -385.1716487934 steps=  782 RMS= 0.89144E-03 Markov E=    -401.1640176     t=   215718.0
Qu      54878 E=     -397.1759947530 steps=  667 RMS= 0.93554E-03 Markov E=    -401.1640176     t=   215720.3
Qu      54879 E=     -397.2504310617 steps=  742 RMS= 0.80992E-03 Markov E=    -401.1640176     t=   215722.9
Qu      54880 E=     -397.2364167655 steps=  397 RMS= 0.95935E-03 Markov E=    -401.1640176     t=   215724.0
Qu      54881 E=   147669.5466229920 steps= 4337 RMS= 0.89130E-03 Markov E=    -401.1640176     t=   215742.9
Qu      54882 E=     -395.2603526447 steps=  815 RMS= 0.79458E-03 Markov E=    -401.1640176     t=   215745.9
Qu      54883 E=     -400.7138853782 steps=  420 RMS= 0.73377E-03 Markov E=    -401.1640176     t=   215747.1
Qu      54884 E=     -397.2364146156 steps=  416 RMS= 0.94231E-03 Markov E=    -401.1640176     t=   215748.2
Qu      54885 E=     -390.5716460027 steps=  794 RMS= 0.97080E-03 Markov E=    -401.1640176     t=   215751.1
Qu      54886 E=     -401.1639731921 steps=  346 RMS= 0.99262E-03 Markov E=    -401.1640176     t=   215752.0
Qu      54887 E=     -394.7895761542 steps=  706 RMS= 0.80139E-03 Markov E=    -401.1639732     t=   215754.5
Qu      54888 E=     -384.0337309275 steps=  915 RMS= 0.60833E-03 Markov E=    -401.1639732     t=   215757.9
Qu      54889 E=     -405.1035295942 steps=  400 RMS= 0.80717E-03 Markov E=    -401.1639732     t=   215759.0
Qu      54890 E=     -397.2532255696 steps=  702 RMS= 0.82313E-03 Markov E=    -405.1035296     t=   215761.3
Qu      54891 E=     -384.5479514544 steps=  527 RMS= 0.69711E-03 Markov E=    -405.1035296     t=   215763.0
Qu      54892 E=     -397.2363942998 steps=  720 RMS= 0.95307E-03 Markov E=    -405.1035296     t=   215765.4
Qu      54893 E=     -388.2575685731 steps=  706 RMS= 0.81295E-03 Markov E=    -405.1035296     t=   215767.8
Qu      54894 E=     -397.2364625799 steps=  561 RMS= 0.60478E-03 Markov E=    -405.1035296     t=   215769.6
Qu      54895 E=     -397.2440208354 steps=  667 RMS= 0.82350E-03 Markov E=    -405.1035296     t=   215771.8
Qu      54896 E=     -397.2652961197 steps=  729 RMS= 0.97337E-03 Markov E=    -405.1035296     t=   215774.4
Qu      54897 E=     -402.9362022340 steps=  536 RMS= 0.78531E-03 Markov E=    -405.1035296     t=   215776.0
Qu      54898 E=     -401.1640302261 steps= 1262 RMS= 0.49219E-03 Markov E=    -405.1035296     t=   215780.6
Qu      54899 E=     -390.5490870457 steps=  729 RMS= 0.99089E-03 Markov E=    -405.1035296     t=   215783.1
Qu      54900 E=     -385.6024557806 steps=  885 RMS= 0.87299E-03 Markov E=    -405.1035296     t=   215786.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      54901 E=     -401.1640176886 steps=  602 RMS= 0.84898E-03 Markov E=    -405.1035296     t=   215788.3
Qu      54902 E=     -405.1034806877 steps=  320 RMS= 0.93544E-03 Markov E=    -405.1035296     t=   215789.1
Qu      54903 E=     -397.2744784323 steps=  717 RMS= 0.86925E-03 Markov E=    -405.1034807     t=   215791.5
Qu      54904 E=     -391.5335469630 steps=  451 RMS= 0.72912E-03 Markov E=    -405.1034807     t=   215792.8
Qu      54905 E=     -401.1640224415 steps=  487 RMS= 0.67758E-03 Markov E=    -405.1034807     t=   215794.3
Qu      54906 E=     -404.4279238352 steps=  484 RMS= 0.88579E-03 Markov E=    -405.1034807     t=   215795.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54907  did not converge
Qu      54907 E=   557924.5048967975 steps= 6712 RMS= 0.19336E-01 Markov E=    -404.4279238     t=   215826.0
Qu      54908 E=     -397.2944698654 steps=  495 RMS= 0.95073E-03 Markov E=    -404.4279238     t=   215827.5
Qu      54909 E=     -404.4279278384 steps=  384 RMS= 0.94236E-03 Markov E=    -404.4279238     t=   215828.6
Qu      54910 E=     -392.4908460000 steps=  791 RMS= 0.40812E-03 Markov E=    -404.4279278     t=   215831.3
Qu      54911 E=     -397.2651602417 steps=  587 RMS= 0.70698E-03 Markov E=    -404.4279278     t=   215833.3
Qu      54912 E=     -404.4279222189 steps=  426 RMS= 0.87571E-03 Markov E=    -404.4279278     t=   215834.5
Qu      54913 E=     -401.1103714578 steps=  491 RMS= 0.97966E-03 Markov E=    -404.4279222     t=   215836.0
Qu      54914 E=     -381.5946482173 steps=  501 RMS= 0.96123E-03 Markov E=    -404.4279222     t=   215837.5
Qu      54915 E=     -404.4278966018 steps=  327 RMS= 0.93349E-03 Markov E=    -404.4279222     t=   215838.3
Qu      54916 E=     -395.8678015998 steps=  639 RMS= 0.94537E-03 Markov E=    -404.4278966     t=   215840.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54917  did not converge
Qu      54917 E=   148546.3604496252 steps=  166 RMS=  52.121     Markov E=    -404.4278966     t=   215842.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      54918 E=     -404.4279142361 steps=  296 RMS= 0.73522E-03 Markov E=    -404.4278966     t=   215842.7
Qu      54919 E=     -399.1013640893 steps=  407 RMS= 0.98625E-03 Markov E=    -404.4279142     t=   215843.9
Qu      54920 E=     -390.5935535327 steps=  836 RMS= 0.76852E-03 Markov E=    -404.4279142     t=   215846.9
Qu      54921 E=     -393.1067531799 steps=  501 RMS= 0.94031E-03 Markov E=    -404.4279142     t=   215848.4
Qu      54922 E=     -377.1185786539 steps=  765 RMS= 0.49799E-03 Markov E=    -404.4279142     t=   215850.8
Qu      54923 E=     -384.0244077618 steps=  898 RMS= 0.90468E-03 Markov E=    -404.4279142     t=   215854.1
Qu      54924 E=     -404.4278934306 steps=  355 RMS= 0.95964E-03 Markov E=    -404.4279142     t=   215855.1
Qu      54925 E=     -399.9334671706 steps=  434 RMS= 0.64654E-03 Markov E=    -404.4278934     t=   215856.3
Qu      54926 E=     -395.9352231234 steps=  351 RMS= 0.98332E-03 Markov E=    -404.4278934     t=   215857.3
Qu      54927 E=     -376.4185797379 steps= 1077 RMS= 0.99751E-03 Markov E=    -404.4278934     t=   215861.3
Qu      54928 E=     -397.1760513737 steps=  564 RMS= 0.84869E-03 Markov E=    -404.4278934     t=   215863.1
Qu      54929 E=     -397.2734072733 steps=  789 RMS= 0.87684E-03 Markov E=    -404.4278934     t=   215865.9
Qu      54930 E=     -391.6573892310 steps=  469 RMS= 0.99720E-03 Markov E=    -404.4278934     t=   215867.2
Qu      54931 E=     -404.4279260043 steps=  479 RMS= 0.87593E-03 Markov E=    -404.4278934     t=   215868.7
Qu      54932 E=     -399.7088631308 steps=  355 RMS= 0.77822E-03 Markov E=    -404.4279260     t=   215869.6
Qu      54933 E=     -401.4901009990 steps=  512 RMS= 0.81211E-03 Markov E=    -404.4279260     t=   215871.2
Qu      54934 E=     -404.4279224655 steps=  389 RMS= 0.96742E-03 Markov E=    -404.4279260     t=   215872.3
Qu      54935 E=     -397.0866213475 steps=  696 RMS= 0.81281E-03 Markov E=    -404.4279225     t=   215874.6
Qu      54936 E=     -401.1103652554 steps=  434 RMS= 0.92658E-03 Markov E=    -404.4279225     t=   215875.9
Qu      54937 E=     -383.5950404361 steps=  416 RMS= 0.98140E-03 Markov E=    -401.1103653     t=   215877.0
Qu      54938 E=     -400.1402174343 steps=  401 RMS= 0.82883E-03 Markov E=    -401.1103653     t=   215878.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54939  did not converge
Qu      54939 E=   942163.0536087187 steps= 9312 RMS= 0.23994E-01 Markov E=    -400.1402174     t=   215920.8
Qu      54940 E=     -394.6925140847 steps=  829 RMS= 0.86227E-03 Markov E=    -400.1402174     t=   215923.7
Qu      54941 E=     -395.5662195534 steps=  934 RMS= 0.99915E-03 Markov E=    -400.1402174     t=   215926.9
Qu      54942 E=     -397.1832543926 steps=  632 RMS= 0.99147E-03 Markov E=    -400.1402174     t=   215929.0
Qu      54943 E=     -404.4279339016 steps=  463 RMS= 0.97979E-03 Markov E=    -400.1402174     t=   215930.3
Qu      54944 E=     -404.4279031517 steps=  348 RMS= 0.81926E-03 Markov E=    -404.4279339     t=   215931.2
Qu      54945 E=     -402.0113371247 steps=  527 RMS= 0.88132E-03 Markov E=    -404.4279032     t=   215932.9
Qu      54946 E=     -383.1526583617 steps=  532 RMS= 0.97279E-03 Markov E=    -402.0113371     t=   215934.5
Qu      54947 E=     -397.4945489388 steps=  457 RMS= 0.84646E-03 Markov E=    -402.0113371     t=   215935.8
Qu      54948 E=     -402.0113465331 steps=  481 RMS= 0.77246E-03 Markov E=    -402.0113371     t=   215937.3
Qu      54949 E=     -385.9698622976 steps=  735 RMS= 0.95892E-03 Markov E=    -402.0113465     t=   215939.7
Qu      54950 E=     -396.7660195220 steps=  462 RMS= 0.96493E-03 Markov E=    -402.0113465     t=   215941.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      54951 E=     -390.8612078714 steps=  716 RMS= 0.70121E-03 Markov E=    -402.0113465     t=   215943.5
Qu      54952 E=     -398.2813815255 steps=  433 RMS= 0.93185E-03 Markov E=    -402.0113465     t=   215944.7
Qu      54953 E=     -397.6598231536 steps=  524 RMS= 0.84667E-03 Markov E=    -402.0113465     t=   215946.3
Qu      54954 E=     -395.7890211507 steps=  539 RMS= 0.91849E-03 Markov E=    -402.0113465     t=   215948.0
Qu      54955 E=     -396.4691368894 steps=  664 RMS= 0.76292E-03 Markov E=    -402.0113465     t=   215950.2
Qu      54956 E=     -397.6987149450 steps=  534 RMS= 0.95360E-03 Markov E=    -402.0113465     t=   215951.9
Qu      54957 E=     -402.3682295232 steps=  451 RMS= 0.95404E-03 Markov E=    -402.0113465     t=   215953.2
Qu      54958 E=     -396.1321384384 steps=  393 RMS= 0.84510E-03 Markov E=    -402.3682295     t=   215954.3
Qu      54959 E=     -402.3682111457 steps=  318 RMS= 0.95067E-03 Markov E=    -402.3682295     t=   215955.1
Qu      54960 E=     -397.7120951442 steps=  591 RMS= 0.95347E-03 Markov E=    -402.3682111     t=   215956.9
Qu      54961 E=     -390.6451067734 steps=  514 RMS= 0.98894E-03 Markov E=    -402.3682111     t=   215958.5
Qu      54962 E=     -402.3682258660 steps=  385 RMS= 0.86557E-03 Markov E=    -402.3682111     t=   215959.5
Qu      54963 E=     -394.7983107525 steps=  438 RMS= 0.94247E-03 Markov E=    -402.3682259     t=   215960.8
Qu      54964 E=     -402.3682346923 steps=  323 RMS= 0.85812E-03 Markov E=    -402.3682259     t=   215961.6
Qu      54965 E=     -402.3682232211 steps=  322 RMS= 0.80181E-03 Markov E=    -402.3682347     t=   215962.4
Qu      54966 E=     -402.3681756140 steps=  362 RMS= 0.99620E-03 Markov E=    -402.3682232     t=   215963.3
Qu      54967 E=     -394.5523473729 steps=  860 RMS= 0.90577E-03 Markov E=    -402.3681756     t=   215966.4
Qu      54968 E=     -390.1257115544 steps=  710 RMS= 0.70014E-03 Markov E=    -402.3681756     t=   215968.8
Qu      54969 E=     -402.3681720207 steps=  349 RMS= 0.99061E-03 Markov E=    -402.3681756     t=   215969.7
Qu      54970 E=     -396.1318321849 steps=  887 RMS= 0.63734E-03 Markov E=    -402.3681720     t=   215972.9
Qu      54971 E=     -396.2224584859 steps=  731 RMS= 0.73082E-03 Markov E=    -402.3681720     t=   215975.3
Qu      54972 E=     -402.3682185266 steps=  328 RMS= 0.89102E-03 Markov E=    -402.3681720     t=   215976.2
Qu      54973 E=     -386.9739323024 steps=  588 RMS= 0.96867E-03 Markov E=    -402.3682185     t=   215978.0
Qu      54974 E=     -396.1466404996 steps=  699 RMS= 0.94653E-03 Markov E=    -402.3682185     t=   215980.3
Qu      54975 E=     -390.7603099818 steps=  899 RMS= 0.97306E-03 Markov E=    -402.3682185     t=   215983.6
Qu      54976 E=     -397.0420916304 steps=  900 RMS= 0.97715E-03 Markov E=    -402.3682185     t=   215986.7
Qu      54977 E=     -396.1321954178 steps=  542 RMS= 0.83050E-03 Markov E=    -402.3682185     t=   215988.5
Qu      54978 E=     -396.1321428912 steps=  788 RMS= 0.73222E-03 Markov E=    -402.3682185     t=   215991.2
Qu      54979 E=     -385.0858615041 steps=  715 RMS= 0.99157E-03 Markov E=    -402.3682185     t=   215993.6
Qu      54980 E=     -396.1321139023 steps=  656 RMS= 0.97159E-03 Markov E=    -402.3682185     t=   215995.9
Qu      54981 E=     -396.1321743522 steps=  653 RMS= 0.75985E-03 Markov E=    -402.3682185     t=   215998.1
Qu      54982 E=     2927.0748864218 steps=  809 RMS= 0.68051E-03 Markov E=    -402.3682185     t=   216000.9
Qu      54983 E=     -402.3682450558 steps= 1282 RMS= 0.94212E-03 Markov E=    -402.3682185     t=   216005.7
Qu      54984 E=     -397.6593318669 steps=  508 RMS= 0.60740E-03 Markov E=    -402.3682451     t=   216007.3
Qu      54985 E=     -393.7531119544 steps=  335 RMS= 0.83586E-03 Markov E=    -402.3682451     t=   216008.1
Qu      54986 E=     -402.3682191972 steps=  775 RMS= 0.84906E-03 Markov E=    -402.3682451     t=   216010.8
Qu      54987 E=     -394.4267874041 steps=  444 RMS= 0.83428E-03 Markov E=    -402.3682192     t=   216012.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54988  did not converge
Qu      54988 E=   407364.8244050326 steps= 6096 RMS= 0.38682E-02 Markov E=    -402.3682192     t=   216039.3
Qu      54989 E=     -396.1321724956 steps=  807 RMS= 0.76805E-03 Markov E=    -402.3682192     t=   216042.2
WARNING - Quench   54990  did not converge
Qu      54990 E=   431206.3804250278 steps=10000 RMS= 0.72254E-01 Markov E=    -402.3682192     t=   216087.0
Qu      54991 E=     -396.1325647051 steps=  572 RMS= 0.97267E-03 Markov E=    -402.3682192     t=   216088.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   54992  did not converge
Qu      54992 E=   564389.4304220014 steps= 7437 RMS= 0.44613E-02 Markov E=    -402.3682192     t=   216122.0
Qu      54993 E=     -402.3682070832 steps=  321 RMS= 0.99065E-03 Markov E=    -402.3682192     t=   216122.8
Qu      54994 E=     -402.3682020634 steps=  286 RMS= 0.90808E-03 Markov E=    -402.3682071     t=   216123.5
Qu      54995 E=     -396.3705771284 steps=  869 RMS= 0.75049E-03 Markov E=    -402.3682021     t=   216126.5
Qu      54996 E=     -402.3682156607 steps=  367 RMS= 0.92568E-03 Markov E=    -402.3682021     t=   216127.5
Qu      54997 E=     -402.3682029101 steps=  291 RMS= 0.94376E-03 Markov E=    -402.3682157     t=   216128.2
Qu      54998 E=     -402.3682000396 steps=  402 RMS= 0.99966E-03 Markov E=    -402.3682029     t=   216129.3
Qu      54999 E=     -390.6690220349 steps=  521 RMS= 0.92235E-03 Markov E=    -402.3682000     t=   216130.9
Qu      55000 E=     -402.3682227463 steps=  691 RMS= 0.76545E-03 Markov E=    -402.3682000     t=   216133.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      55001 E=     -393.3996190909 steps=  447 RMS= 0.88767E-03 Markov E=    -402.3682227     t=   216134.6
Qu      55002 E=     -386.1606684102 steps=  654 RMS= 0.60871E-03 Markov E=    -402.3682227     t=   216136.8
Qu      55003 E=     -402.0113359158 steps=  440 RMS= 0.76813E-03 Markov E=    -402.3682227     t=   216138.0
Qu      55004 E=     -402.0113257011 steps=  352 RMS= 0.80760E-03 Markov E=    -402.0113359     t=   216138.9
Qu      55005 E=     -388.6769876080 steps=  766 RMS= 0.69544E-03 Markov E=    -402.0113257     t=   216141.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55006  did not converge
Qu      55006 E=   418585.3954960871 steps= 6670 RMS= 0.57857E-02 Markov E=    -402.0113257     t=   216171.4
Qu      55007 E=     2100.0008218583 steps=  698 RMS= 0.89752E-03 Markov E=    -402.0113257     t=   216173.7
Qu      55008 E=     -402.0113101977 steps=  331 RMS= 0.94624E-03 Markov E=    -402.0113257     t=   216174.6
Qu      55009 E=     -399.3516444031 steps=  450 RMS= 0.91541E-03 Markov E=    -402.0113102     t=   216175.9
Qu      55010 E=     -402.0113025338 steps=  317 RMS= 0.74001E-03 Markov E=    -402.0113102     t=   216176.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55011  did not converge
Qu      55011 E=     -393.2909282174 steps=  994 RMS=  10.421     Markov E=    -402.0113025     t=   216180.2
Qu      55012 E=     -395.0408174583 steps=  425 RMS= 0.87240E-03 Markov E=    -402.0113025     t=   216181.4
Qu      55013 E=     -393.9535927859 steps=  428 RMS= 0.99322E-03 Markov E=    -402.0113025     t=   216182.6
Qu      55014 E=     -393.1670199863 steps=  889 RMS= 0.64606E-03 Markov E=    -402.0113025     t=   216185.8
Qu      55015 E=     -396.7660148166 steps=  600 RMS= 0.88889E-03 Markov E=    -402.0113025     t=   216187.7
Qu      55016 E=     -391.2993742794 steps=  441 RMS= 0.68988E-03 Markov E=    -402.0113025     t=   216189.0
Qu      55017 E=     -396.1321750890 steps=  752 RMS= 0.98557E-03 Markov E=    -402.0113025     t=   216191.6
Qu      55018 E=     -396.8438716427 steps=  769 RMS= 0.95274E-03 Markov E=    -402.0113025     t=   216194.3
Qu      55019 E=     -396.7871591449 steps=  696 RMS= 0.72860E-03 Markov E=    -402.0113025     t=   216196.6
Qu      55020 E=     -393.9127075719 steps=  498 RMS= 0.89152E-03 Markov E=    -402.0113025     t=   216198.1
Qu      55021 E=     -395.7889887155 steps=  679 RMS= 0.96976E-03 Markov E=    -402.0113025     t=   216200.4
Qu      55022 E=     2973.8159250951 steps=  548 RMS= 0.93087E-03 Markov E=    -402.0113025     t=   216202.1
Qu      55023 E=     -402.0376306394 steps=  503 RMS= 0.80995E-03 Markov E=    -402.0113025     t=   216203.6
Qu      55024 E=     -402.0113213953 steps=  336 RMS= 0.60827E-03 Markov E=    -402.0376306     t=   216204.4
Qu      55025 E=     -387.3644328865 steps=  530 RMS= 0.82785E-03 Markov E=    -402.0113214     t=   216206.1
Qu      55026 E=     -396.7661349195 steps=  849 RMS= 0.49588E-03 Markov E=    -402.0113214     t=   216209.1
Qu      55027 E=     -401.1831156597 steps=  589 RMS= 0.98777E-03 Markov E=    -402.0113214     t=   216211.0
Qu      55028 E=     -402.0113263408 steps=  347 RMS= 0.98357E-03 Markov E=    -402.0113214     t=   216211.9
Qu      55029 E=     -387.6650495148 steps=  671 RMS= 0.73976E-03 Markov E=    -402.0113263     t=   216214.2
Qu      55030 E=     -395.7890174843 steps=  412 RMS= 0.65395E-03 Markov E=    -402.0113263     t=   216215.3
Qu      55031 E=     -402.0113073432 steps=  556 RMS= 0.88472E-03 Markov E=    -402.0113263     t=   216217.1
Qu      55032 E=     -402.0113377674 steps=  686 RMS= 0.88522E-03 Markov E=    -402.0113073     t=   216219.4
Qu      55033 E=     -396.7660196366 steps=  675 RMS= 0.69956E-03 Markov E=    -402.0113378     t=   216221.7
Qu      55034 E=     -385.8944383760 steps=  793 RMS= 0.91652E-03 Markov E=    -402.0113378     t=   216224.6
Qu      55035 E=     -397.1983616737 steps=  895 RMS= 0.74154E-03 Markov E=    -402.0113378     t=   216227.7
Qu      55036 E=     -402.0113177077 steps=  351 RMS= 0.86990E-03 Markov E=    -402.0113378     t=   216228.7
Qu      55037 E=     -402.0112950049 steps=  359 RMS= 0.95853E-03 Markov E=    -402.0113177     t=   216229.6
Qu      55038 E=     -402.0113251769 steps=  361 RMS= 0.83139E-03 Markov E=    -402.0112950     t=   216230.6
Qu      55039 E=     -386.7246319914 steps=  660 RMS= 0.83682E-03 Markov E=    -402.0113252     t=   216232.8
Qu      55040 E=     -393.3216646291 steps=  713 RMS= 0.99645E-03 Markov E=    -402.0113252     t=   216235.3
Qu      55041 E=     -402.3681898847 steps=  704 RMS= 0.89475E-03 Markov E=    -402.0113252     t=   216237.6
Qu      55042 E=     -402.3682329837 steps=  411 RMS= 0.83284E-03 Markov E=    -402.3681899     t=   216238.8
Qu      55043 E=     -402.3682165877 steps=  372 RMS= 0.93093E-03 Markov E=    -402.3682330     t=   216239.8
Qu      55044 E=     -402.3682201066 steps=  433 RMS= 0.91759E-03 Markov E=    -402.3682166     t=   216241.0
Qu      55045 E=     -390.6451205521 steps=  509 RMS= 0.79844E-03 Markov E=    -402.3682201     t=   216242.5
Qu      55046 E=     -402.3682219607 steps=  384 RMS= 0.99349E-03 Markov E=    -402.3682201     t=   216243.5
Qu      55047 E=     -397.4545205260 steps=  676 RMS= 0.95150E-03 Markov E=    -402.3682220     t=   216245.8
Qu      55048 E=     -393.6324088794 steps=  731 RMS= 0.95795E-03 Markov E=    -402.3682220     t=   216248.3
Qu      55049 E=     -404.0271587210 steps=  733 RMS= 0.74533E-03 Markov E=    -402.3682220     t=   216250.9
Qu      55050 E=     -394.3202824681 steps=  696 RMS= 0.54297E-03 Markov E=    -404.0271587     t=   216253.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      55051 E=     -399.7247244053 steps=  666 RMS= 0.97690E-03 Markov E=    -404.0271587     t=   216255.5
Qu      55052 E=     -382.7410361754 steps=  917 RMS= 0.79838E-03 Markov E=    -404.0271587     t=   216258.8
Qu      55053 E=     -388.7143314410 steps=  568 RMS= 0.89529E-03 Markov E=    -404.0271587     t=   216260.6
Qu      55054 E=     -404.1818301850 steps=  780 RMS= 0.74503E-03 Markov E=    -404.0271587     t=   216263.2
Qu      55055 E=     -404.0271555191 steps=  386 RMS= 0.89622E-03 Markov E=    -404.1818302     t=   216264.3
Qu      55056 E=     -404.0270957594 steps=  659 RMS= 0.75529E-03 Markov E=    -404.0271555     t=   216266.4
Qu      55057 E=     -404.0271612275 steps=  436 RMS= 0.89971E-03 Markov E=    -404.0270958     t=   216267.7
Qu      55058 E=     -404.0271637992 steps=  483 RMS= 0.94558E-03 Markov E=    -404.0271612     t=   216269.1
Qu      55059 E=     3272.0600835831 steps=  971 RMS= 0.80253E-03 Markov E=    -404.0271638     t=   216272.7
Qu      55060 E=     -404.0271456382 steps=  452 RMS= 0.82122E-03 Markov E=    -404.0271638     t=   216274.0
Qu      55061 E=     -389.1081341497 steps=  707 RMS= 0.99839E-03 Markov E=    -404.0271456     t=   216276.4
Qu      55062 E=     -404.0271586862 steps=  522 RMS= 0.83015E-03 Markov E=    -404.0271456     t=   216278.0
Qu      55063 E=     -389.4366159317 steps=  722 RMS= 0.93398E-03 Markov E=    -404.0271587     t=   216280.5
Qu      55064 E=     -393.9738585836 steps=  387 RMS= 0.91122E-03 Markov E=    -404.0271587     t=   216281.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55065  did not converge
Qu      55065 E=   407371.3534263654 steps= 6017 RMS= 0.21030E-02 Markov E=    -404.0271587     t=   216308.1
Qu      55066 E=     -387.5746417058 steps=  799 RMS= 0.89751E-03 Markov E=    -404.0271587     t=   216310.9
Qu      55067 E=     -388.7590222442 steps=  861 RMS= 0.96851E-03 Markov E=    -404.0271587     t=   216313.9
Qu      55068 E=     -390.1589312008 steps=  769 RMS= 0.98991E-03 Markov E=    -404.0271587     t=   216316.6
WARNING - Quench   55069  did not converge
Qu      55069 E=   389049.1845679018 steps=10000 RMS=  5.1655     Markov E=    -404.0271587     t=   216361.7
WARNING - Quench   55070  did not converge
Qu      55070 E=   428743.4831468584 steps=10000 RMS= 0.46300E-01 Markov E=    -404.0271587     t=   216406.4
Qu      55071 E=     -389.3821659422 steps=  662 RMS= 0.74329E-03 Markov E=    -404.0271587     t=   216408.5
Qu      55072 E=     -404.0271500619 steps=  309 RMS= 0.96193E-03 Markov E=    -404.0271587     t=   216409.3
Qu      55073 E=     -389.3822036561 steps=  615 RMS= 0.59386E-03 Markov E=    -404.0271501     t=   216411.2
Qu      55074 E=     -404.0271359759 steps=  332 RMS= 0.97251E-03 Markov E=    -404.0271501     t=   216412.1
Qu      55075 E=     -392.3469426572 steps=  453 RMS= 0.97125E-03 Markov E=    -404.0271360     t=   216413.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55076  did not converge
Qu      55076 E=     -396.2499712741 steps=  993 RMS=  128.04     Markov E=    -404.0271360     t=   216416.9
Qu      55077 E=     -395.5782676476 steps=  745 RMS= 0.92939E-03 Markov E=    -404.0271360     t=   216419.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55078  did not converge
Qu      55078 E=     -387.4704382239 steps=  996 RMS= 0.19771E-02 Markov E=    -404.0271360     t=   216423.2
Qu      55079 E=     -387.4539736074 steps=  684 RMS= 0.96413E-03 Markov E=    -404.0271360     t=   216425.5
Qu      55080 E=     -389.3825846281 steps=  734 RMS= 0.54811E-03 Markov E=    -404.0271360     t=   216428.0
WARNING - Quench   55081  did not converge
Qu      55081 E=  1063724.4055135280 steps=10000 RMS= 0.14638     Markov E=    -404.0271360     t=   216472.3
Qu      55082 E=     -404.0271541378 steps=  401 RMS= 0.91068E-03 Markov E=    -404.0271360     t=   216473.4
Qu      55083 E=     -382.1538109654 steps=  967 RMS= 0.75054E-03 Markov E=    -404.0271541     t=   216476.6
Qu      55084 E=     -390.6444070124 steps=  677 RMS= 0.90025E-03 Markov E=    -404.0271541     t=   216478.9
Qu      55085 E=     -370.1210236776 steps=  516 RMS= 0.95208E-03 Markov E=    -404.0271541     t=   216480.4
Qu      55086 E=     -404.0271285568 steps=  322 RMS= 0.92342E-03 Markov E=    -404.0271541     t=   216481.2
Qu      55087 E=     -395.5782787228 steps=  758 RMS= 0.87480E-03 Markov E=    -404.0271286     t=   216483.9
Qu      55088 E=     -393.5822618634 steps=  750 RMS= 0.95609E-03 Markov E=    -404.0271286     t=   216486.4
Qu      55089 E=     -381.0207435655 steps=  834 RMS= 0.78288E-03 Markov E=    -404.0271286     t=   216489.3
Qu      55090 E=     -393.9077660297 steps=  616 RMS= 0.79935E-03 Markov E=    -404.0271286     t=   216491.3
Qu      55091 E=     -404.0271535895 steps=  345 RMS= 0.82958E-03 Markov E=    -404.0271286     t=   216492.2
Qu      55092 E=     -393.5290564761 steps=  667 RMS= 0.82346E-03 Markov E=    -404.0271536     t=   216494.4
Qu      55093 E=     -395.5782604071 steps=  465 RMS= 0.95931E-03 Markov E=    -404.0271536     t=   216495.7
Qu      55094 E=     -393.5823405106 steps=  673 RMS= 0.72087E-03 Markov E=    -404.0271536     t=   216498.0
Qu      55095 E=     -387.5832668688 steps=  442 RMS= 0.99916E-03 Markov E=    -404.0271536     t=   216499.2
WARNING - Quench   55096  did not converge
Qu      55096 E=   988333.0257889162 steps=10000 RMS= 0.22602     Markov E=    -404.0271536     t=   216544.4
Qu      55097 E=     -388.3531129294 steps=  730 RMS= 0.76700E-03 Markov E=    -404.0271536     t=   216546.9
Qu      55098 E=     -392.0332860427 steps=  724 RMS= 0.90174E-03 Markov E=    -404.0271536     t=   216549.4
Qu      55099 E=     -390.7692412800 steps= 1137 RMS= 0.98927E-03 Markov E=    -404.0271536     t=   216553.6
Qu      55100 E=     -404.0271546109 steps=  447 RMS= 0.93744E-03 Markov E=    -404.0271536     t=   216554.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      55101 E=     -395.5782640993 steps=  495 RMS= 0.89483E-03 Markov E=    -404.0271546     t=   216556.5
Qu      55102 E=     -394.7273657625 steps=  563 RMS= 0.94544E-03 Markov E=    -404.0271546     t=   216558.3
Qu      55103 E=     -404.0271579313 steps=  332 RMS= 0.90106E-03 Markov E=    -404.0271546     t=   216559.1
Qu      55104 E=     -404.0271670172 steps=  369 RMS= 0.87822E-03 Markov E=    -404.0271579     t=   216560.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55105  did not converge
Qu      55105 E=   567811.1089614780 steps= 5412 RMS= 0.25102E-02 Markov E=    -404.0271670     t=   216583.9
Qu      55106 E=     -386.4940944862 steps=  856 RMS= 0.86028E-03 Markov E=    -404.0271670     t=   216586.8
Qu      55107 E=     -396.3898438108 steps=  534 RMS= 0.74794E-03 Markov E=    -404.0271670     t=   216588.5
Qu      55108 E=     -404.0271439120 steps=  338 RMS= 0.76948E-03 Markov E=    -404.0271670     t=   216589.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55109  did not converge
Qu      55109 E=   919918.7789753764 steps= 8629 RMS= 0.15060E-01 Markov E=    -404.0271439     t=   216627.6
Qu      55110 E=     -402.6836975167 steps=  601 RMS= 0.78467E-03 Markov E=    -404.0271439     t=   216629.6
Qu      55111 E=     -395.5832340399 steps=  656 RMS= 0.90512E-03 Markov E=    -404.0271439     t=   216631.8
Qu      55112 E=     -404.0271431526 steps=  345 RMS= 0.87092E-03 Markov E=    -404.0271439     t=   216632.7
Qu      55113 E=     -393.2479175648 steps=  353 RMS= 0.99978E-03 Markov E=    -404.0271432     t=   216633.6
Qu      55114 E=     -404.0271519880 steps=  356 RMS= 0.81432E-03 Markov E=    -404.0271432     t=   216634.6
Qu      55115 E=     -401.0082177389 steps=  612 RMS= 0.80247E-03 Markov E=    -404.0271520     t=   216636.6
Qu      55116 E=     -404.0271604010 steps=  534 RMS= 0.90089E-03 Markov E=    -404.0271520     t=   216638.2
Qu      55117 E=     -404.0271469316 steps=  338 RMS= 0.83794E-03 Markov E=    -404.0271604     t=   216639.1
Qu      55118 E=     -384.7218882512 steps=  769 RMS= 0.73721E-03 Markov E=    -404.0271469     t=   216641.8
Qu      55119 E=     -404.0271611673 steps=  413 RMS= 0.95927E-03 Markov E=    -404.0271469     t=   216643.0
Qu      55120 E=     -404.0319336049 steps=  485 RMS= 0.91219E-03 Markov E=    -404.0271612     t=   216644.4
Qu      55121 E=     -395.5782680976 steps=  486 RMS= 0.92646E-03 Markov E=    -404.0319336     t=   216645.8
Qu      55122 E=     -395.5782715510 steps=  391 RMS= 0.73437E-03 Markov E=    -404.0319336     t=   216646.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55123  did not converge
Qu      55123 E=   558250.1486649798 steps= 5729 RMS= 0.10290E-01 Markov E=    -404.0319336     t=   216672.9
Qu      55124 E=     -404.0273954369 steps=  710 RMS= 0.82834E-03 Markov E=    -404.0319336     t=   216675.3
Qu      55125 E=     -395.5941663621 steps=  637 RMS= 0.95621E-03 Markov E=    -404.0273954     t=   216677.4
Qu      55126 E=     -393.0422476782 steps=  454 RMS= 0.87287E-03 Markov E=    -404.0273954     t=   216678.8
Qu      55127 E=     -389.2831150452 steps=  587 RMS= 0.99084E-03 Markov E=    -404.0273954     t=   216680.6
Qu      55128 E=     -404.0271220586 steps=  389 RMS= 0.97420E-03 Markov E=    -404.0273954     t=   216681.7
Qu      55129 E=     -389.2825518737 steps=  661 RMS= 0.98023E-03 Markov E=    -404.0271221     t=   216683.8
Qu      55130 E=     -393.5823325821 steps=  437 RMS= 0.90923E-03 Markov E=    -404.0271221     t=   216685.0
Qu      55131 E=     -395.7006157052 steps=  714 RMS= 0.98524E-03 Markov E=    -404.0271221     t=   216687.7
Qu      55132 E=     -396.8852996411 steps=  400 RMS= 0.98368E-03 Markov E=    -404.0271221     t=   216689.0
Qu      55133 E=     -404.0271283873 steps=  396 RMS= 0.85866E-03 Markov E=    -404.0271221     t=   216690.2
WARNING - Quench   55134  did not converge
Qu      55134 E=   966949.0329671503 steps=10000 RMS= 0.91636     Markov E=    -404.0271284     t=   216747.4
Qu      55135 E=     -404.0271576882 steps=  550 RMS= 0.92132E-03 Markov E=    -404.0271284     t=   216749.5
Qu      55136 E=     -396.8852578832 steps=  428 RMS= 0.85286E-03 Markov E=    -404.0271577     t=   216750.9
Qu      55137 E=     -404.0271572476 steps=  445 RMS= 0.99123E-03 Markov E=    -404.0271577     t=   216752.3
Qu      55138 E=     -404.0271254561 steps=  381 RMS= 0.93264E-03 Markov E=    -404.0271572     t=   216753.4
Qu      55139 E=     -392.8649857784 steps=  761 RMS= 0.72588E-03 Markov E=    -404.0271255     t=   216756.6
Qu      55140 E=     -404.0271101735 steps=  344 RMS= 0.93696E-03 Markov E=    -404.0271255     t=   216757.6
Qu      55141 E=     -404.0271471300 steps=  558 RMS= 0.95084E-03 Markov E=    -404.0271102     t=   216759.6
Qu      55142 E=     -391.9278208066 steps=  474 RMS= 0.92205E-03 Markov E=    -404.0271471     t=   216761.2
Qu      55143 E=     -395.5782664465 steps=  448 RMS= 0.81703E-03 Markov E=    -404.0271471     t=   216762.7
Qu      55144 E=     -387.4539919592 steps=  628 RMS= 0.88729E-03 Markov E=    -404.0271471     t=   216765.2
Qu      55145 E=     -404.0271175484 steps=  432 RMS= 0.96739E-03 Markov E=    -404.0271471     t=   216766.5
Qu      55146 E=     -393.5823196801 steps=  368 RMS= 0.98509E-03 Markov E=    -404.0271175     t=   216767.7
Qu      55147 E=     -395.5782746647 steps=  606 RMS= 0.84344E-03 Markov E=    -404.0271175     t=   216770.0
Qu      55148 E=     -387.4277439736 steps=  743 RMS= 0.92845E-03 Markov E=    -404.0271175     t=   216773.3
Qu      55149 E=     -404.0271562641 steps=  510 RMS= 0.99976E-03 Markov E=    -404.0271175     t=   216775.1
Qu      55150 E=     -395.5782355900 steps=  795 RMS= 0.84387E-03 Markov E=    -404.0271563     t=   216778.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      55151 E=     -395.1490346085 steps=  593 RMS= 0.93253E-03 Markov E=    -404.0271563     t=   216780.9
Qu      55152 E=     -393.5290316929 steps=  470 RMS= 0.94083E-03 Markov E=    -404.0271563     t=   216782.4
WARNING - Quench   55153  did not converge
Qu      55153 E=  1644863.7731314710 steps=10000 RMS=  4.7507     Markov E=    -404.0271563     t=   216840.6
Qu      55154 E=     -404.0271640931 steps=  415 RMS= 0.96037E-03 Markov E=    -404.0271563     t=   216842.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55155  did not converge
Qu      55155 E=     -374.7769676920 steps=  988 RMS= 0.96614E-02 Markov E=    -404.0271641     t=   216846.2
Qu      55156 E=     -385.1721333554 steps=  709 RMS= 0.76057E-03 Markov E=    -404.0271641     t=   216849.1
Qu      55157 E=     -395.6605788196 steps=  792 RMS= 0.69850E-03 Markov E=    -404.0271641     t=   216852.4
Qu      55158 E=     -386.1810292786 steps=  856 RMS= 0.87078E-03 Markov E=    -404.0271641     t=   216856.1
Qu      55159 E=     -390.9780312698 steps=  420 RMS= 0.79515E-03 Markov E=    -404.0271641     t=   216857.4
Qu      55160 E=     -395.5782570947 steps=  494 RMS= 0.99616E-03 Markov E=    -404.0271641     t=   216859.2
Qu      55161 E=     2972.6659418609 steps=  674 RMS= 0.79993E-03 Markov E=    -404.0271641     t=   216862.0
Qu      55162 E=     -389.9280307338 steps=  655 RMS= 0.77717E-03 Markov E=    -404.0271641     t=   216864.6
Qu      55163 E=     -404.0271557944 steps=  548 RMS= 0.98855E-03 Markov E=    -404.0271641     t=   216866.7
Qu      55164 E=     -393.5823142907 steps=  430 RMS= 0.93700E-03 Markov E=    -404.0271558     t=   216868.0
Qu      55165 E=     -381.1495523689 steps=  953 RMS= 0.68270E-03 Markov E=    -404.0271558     t=   216872.3
Qu      55166 E=     -395.5782667335 steps=  424 RMS= 0.80925E-03 Markov E=    -404.0271558     t=   216873.6
Qu      55167 E=     -404.0271642664 steps=  459 RMS= 0.99670E-03 Markov E=    -404.0271558     t=   216875.1
Qu      55168 E=     -387.6936722558 steps=  769 RMS= 0.93085E-03 Markov E=    -404.0271643     t=   216878.4
Qu      55169 E=     -404.0396980200 steps=  727 RMS= 0.83315E-03 Markov E=    -404.0271643     t=   216881.4
Qu      55170 E=     -391.9551318152 steps=  890 RMS= 0.78826E-03 Markov E=    -404.0396980     t=   216885.4
Qu      55171 E=     -395.5782742509 steps=  512 RMS= 0.83415E-03 Markov E=    -404.0396980     t=   216887.2
Qu      55172 E=     -393.5823296792 steps=  430 RMS= 0.92950E-03 Markov E=    -404.0396980     t=   216888.6
Qu      55173 E=     -404.0271599315 steps=  563 RMS= 0.88421E-03 Markov E=    -404.0396980     t=   216890.6
Qu      55174 E=     -374.8206704781 steps=  643 RMS= 0.94383E-03 Markov E=    -404.0271599     t=   216893.2
WARNING - Quench   55175  did not converge
Qu      55175 E=  1689945.3560537050 steps=10000 RMS= 0.22904     Markov E=    -404.0271599     t=   216949.3
Qu      55176 E=     -404.0271681469 steps=  542 RMS= 0.67022E-03 Markov E=    -404.0271599     t=   216951.3
Qu      55177 E=     -383.1188731227 steps=  911 RMS= 0.66131E-03 Markov E=    -404.0271681     t=   216955.3
Qu      55178 E=     -404.0271111547 steps=  349 RMS= 0.92658E-03 Markov E=    -404.0271681     t=   216956.3
Qu      55179 E=     -387.1867673557 steps=  856 RMS= 0.77847E-03 Markov E=    -404.0271112     t=   216960.0
Qu      55180 E=     -395.5782762635 steps=  408 RMS= 0.73852E-03 Markov E=    -404.0271112     t=   216961.2
Qu      55181 E=     -390.8434836600 steps=  734 RMS= 0.91650E-03 Markov E=    -404.0271112     t=   216964.3
Qu      55182 E=     -391.4344470148 steps=  436 RMS= 0.94780E-03 Markov E=    -404.0271112     t=   216965.7
Qu      55183 E=     -369.8083142669 steps=  679 RMS= 0.91518E-03 Markov E=    -404.0271112     t=   216968.5
Qu      55184 E=     -404.0271459977 steps=  346 RMS= 0.81864E-03 Markov E=    -404.0271112     t=   216969.5
Qu      55185 E=     -393.5825857607 steps=  678 RMS= 0.94972E-03 Markov E=    -404.0271460     t=   216972.2
Qu      55186 E=     -390.1589324599 steps=  710 RMS= 0.93617E-03 Markov E=    -404.0271460     t=   216975.2
Qu      55187 E=     -404.0271374838 steps=  334 RMS= 0.98565E-03 Markov E=    -404.0271460     t=   216976.1
Qu      55188 E=     -385.2365639115 steps=  760 RMS= 0.91144E-03 Markov E=    -404.0271375     t=   216979.4
Qu      55189 E=     -389.2867384266 steps=  601 RMS= 0.60614E-03 Markov E=    -404.0271375     t=   216981.6
Qu      55190 E=     -377.6664141566 steps=  965 RMS= 0.98005E-03 Markov E=    -404.0271375     t=   216985.7
Qu      55191 E=     -404.0271478078 steps=  311 RMS= 0.72694E-03 Markov E=    -404.0271375     t=   216986.8
Qu      55192 E=     -402.8219959161 steps=  360 RMS= 0.98120E-03 Markov E=    -404.0271478     t=   216987.8
Qu      55193 E=     -388.7552945129 steps=  473 RMS= 0.76242E-03 Markov E=    -404.0271478     t=   216989.4
Qu      55194 E=     -404.1997501427 steps=  990 RMS= 0.99812E-03 Markov E=    -404.0271478     t=   216993.8
Qu      55195 E=     3314.4292882122 steps=  778 RMS= 0.80152E-03 Markov E=    -404.1997501     t=   216997.0
Qu      55196 E=     -402.1341453114 steps=  885 RMS= 0.63204E-03 Markov E=    -404.1997501     t=   217000.8
Qu      55197 E=     -391.1745866712 steps=  495 RMS= 0.99289E-03 Markov E=    -402.1341453     t=   217002.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55198  did not converge
Qu      55198 E=   407367.6647057142 steps= 8141 RMS= 0.17862E-02 Markov E=    -402.1341453     t=   217049.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55199  did not converge
Qu      55199 E=   407371.9997892957 steps= 6029 RMS= 0.93387E-01 Markov E=    -402.1341453     t=   217083.1
Qu      55200 E=     -404.0271465088 steps=  359 RMS= 0.99672E-03 Markov E=    -402.1341453     t=   217084.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      55201 E=     -393.7433612388 steps=  799 RMS= 0.82800E-03 Markov E=    -404.0271465     t=   217087.6
Qu      55202 E=     -389.3821152111 steps=  759 RMS= 0.97944E-03 Markov E=    -404.0271465     t=   217090.7
Qu      55203 E=     -390.8001606203 steps=  788 RMS= 0.96226E-03 Markov E=    -404.0271465     t=   217094.0
Qu      55204 E=     -385.1684289474 steps=  734 RMS= 0.90899E-03 Markov E=    -404.0271465     t=   217097.0
Qu      55205 E=     -395.5835314727 steps=  804 RMS= 0.87706E-03 Markov E=    -404.0271465     t=   217100.4
Qu      55206 E=     -393.5823285784 steps=  460 RMS= 0.90167E-03 Markov E=    -404.0271465     t=   217101.9
Qu      55207 E=     -395.6327860658 steps=  767 RMS= 0.62537E-03 Markov E=    -404.0271465     t=   217105.0
Qu      55208 E=     -391.1745645322 steps=  411 RMS= 0.89285E-03 Markov E=    -404.0271465     t=   217106.2
Qu      55209 E=     -404.0271513176 steps=  364 RMS= 0.94886E-03 Markov E=    -404.0271465     t=   217107.3
Qu      55210 E=     -404.0271501143 steps=  431 RMS= 0.91733E-03 Markov E=    -404.0271513     t=   217108.7
Qu      55211 E=     -404.0271603015 steps=  439 RMS= 0.96942E-03 Markov E=    -404.0271501     t=   217110.1
Qu      55212 E=     -385.7572046234 steps=  797 RMS= 0.97134E-03 Markov E=    -404.0271603     t=   217113.4
Qu      55213 E=     -390.6154729113 steps=  668 RMS= 0.88088E-03 Markov E=    -404.0271603     t=   217116.1
Qu      55214 E=     -395.5782667118 steps=  735 RMS= 0.87296E-03 Markov E=    -404.0271603     t=   217119.2
Qu      55215 E=     -404.0271465558 steps=  375 RMS= 0.89087E-03 Markov E=    -404.0271603     t=   217120.3
Qu      55216 E=     -404.0271491077 steps=  565 RMS= 0.90471E-03 Markov E=    -404.0271466     t=   217122.4
Qu      55217 E=     -395.5782770962 steps=  429 RMS= 0.79470E-03 Markov E=    -404.0271491     t=   217123.7
Qu      55218 E=     -390.1589783303 steps=  652 RMS= 0.72250E-03 Markov E=    -404.0271491     t=   217126.3
Qu      55219 E=     -403.1553967323 steps=  914 RMS= 0.98456E-03 Markov E=    -404.0271491     t=   217130.1
Qu      55220 E=     -395.5782584293 steps=  488 RMS= 0.92659E-03 Markov E=    -403.1553967     t=   217131.7
Qu      55221 E=     -404.0271454883 steps=  367 RMS= 0.93184E-03 Markov E=    -403.1553967     t=   217132.8
Qu      55222 E=     -392.3469807279 steps=  482 RMS= 0.94056E-03 Markov E=    -404.0271455     t=   217134.5
Qu      55223 E=     -404.0271373167 steps=  346 RMS= 0.92754E-03 Markov E=    -404.0271455     t=   217135.5
Qu      55224 E=     -404.0271412514 steps=  324 RMS= 0.96666E-03 Markov E=    -404.0271373     t=   217136.4
Qu      55225 E=     -395.5987190411 steps=  566 RMS= 0.92835E-03 Markov E=    -404.0271413     t=   217138.5
Qu      55226 E=     -388.2138525366 steps=  939 RMS= 0.63842E-03 Markov E=    -404.0271413     t=   217142.7
Qu      55227 E=     -404.0276167625 steps=  501 RMS= 0.98428E-03 Markov E=    -404.0271413     t=   217144.4
Qu      55228 E=     -385.0387151833 steps=  696 RMS= 0.96718E-03 Markov E=    -404.0276168     t=   217147.2
Qu      55229 E=     -389.2808166262 steps=  484 RMS= 0.70327E-03 Markov E=    -404.0276168     t=   217148.8
Qu      55230 E=     -404.0271081808 steps=  739 RMS= 0.99634E-03 Markov E=    -404.0276168     t=   217151.9
Qu      55231 E=     -395.5782251779 steps=  640 RMS= 0.91697E-03 Markov E=    -404.0271082     t=   217154.4
Qu      55232 E=     -392.4446795545 steps=  527 RMS= 0.94118E-03 Markov E=    -404.0271082     t=   217156.3
Qu      55233 E=     -395.5782606844 steps=  621 RMS= 0.85068E-03 Markov E=    -404.0271082     t=   217158.7
Qu      55234 E=     -395.5782690825 steps=  560 RMS= 0.89462E-03 Markov E=    -404.0271082     t=   217160.7
Qu      55235 E=     -404.0272162865 steps=  531 RMS= 0.82148E-03 Markov E=    -404.0271082     t=   217162.6
Qu      55236 E=     -404.0271257628 steps=  353 RMS= 0.90354E-03 Markov E=    -404.0272163     t=   217163.6
Qu      55237 E=     -392.3230590617 steps=  426 RMS= 0.95953E-03 Markov E=    -404.0271258     t=   217164.9
Qu      55238 E=     -404.0271542919 steps=  327 RMS= 0.88173E-03 Markov E=    -404.0271258     t=   217165.8
Qu      55239 E=     -389.3846697532 steps=  742 RMS= 0.84248E-03 Markov E=    -404.0271543     t=   217168.8
Qu      55240 E=     -393.2479447075 steps=  398 RMS= 0.99511E-03 Markov E=    -404.0271543     t=   217170.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55241  did not converge
Qu      55241 E=   404315.5707119370 steps= 5525 RMS= 0.38699E-02 Markov E=    -404.0271543     t=   217201.2
Qu      55242 E=     -390.0255131199 steps=  388 RMS= 0.61419E-03 Markov E=    -404.0271543     t=   217202.4
Qu      55243 E=     -399.6258524239 steps=  521 RMS= 0.78362E-03 Markov E=    -404.0271543     t=   217204.3
Qu      55244 E=     -404.0271363527 steps=  366 RMS= 0.88751E-03 Markov E=    -404.0271543     t=   217205.4
Qu      55245 E=     -388.4063504652 steps=  656 RMS= 0.84513E-03 Markov E=    -404.0271364     t=   217208.0
Qu      55246 E=     -369.1447597183 steps=  754 RMS= 0.89690E-03 Markov E=    -404.0271364     t=   217211.2
Qu      55247 E=     -398.1599244568 steps=  765 RMS= 0.93572E-03 Markov E=    -404.0271364     t=   217214.4
Qu      55248 E=     -404.0271463207 steps=  326 RMS= 0.97610E-03 Markov E=    -404.0271364     t=   217215.3
Qu      55249 E=     -393.2479532927 steps=  454 RMS= 0.86290E-03 Markov E=    -404.0271463     t=   217216.9
Qu      55250 E=     -389.1082213265 steps=  704 RMS= 0.80369E-03 Markov E=    -404.0271463     t=   217219.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      55251 E=     -388.5248487913 steps=  701 RMS= 0.92810E-03 Markov E=    -404.0271463     t=   217222.5
Qu      55252 E=     -393.5823258932 steps=  424 RMS= 0.85376E-03 Markov E=    -404.0271463     t=   217223.9
Qu      55253 E=     -387.4596438501 steps=  857 RMS= 0.73484E-03 Markov E=    -404.0271463     t=   217227.6
Qu      55254 E=     -404.0271549450 steps=  435 RMS= 0.90413E-03 Markov E=    -404.0271463     t=   217229.0
Qu      55255 E=     -395.6638977358 steps=  615 RMS= 0.87688E-03 Markov E=    -404.0271549     t=   217231.4
Qu      55256 E=     2968.4724416984 steps=  500 RMS= 0.67407E-03 Markov E=    -404.0271549     t=   217233.2
Qu      55257 E=     -394.7559494481 steps=  469 RMS= 0.91171E-03 Markov E=    -404.0271549     t=   217234.8
Qu      55258 E=     -404.0271546881 steps=  375 RMS= 0.99156E-03 Markov E=    -404.0271549     t=   217235.9
Qu      55259 E=     -404.0271493286 steps=  437 RMS= 0.90119E-03 Markov E=    -404.0271547     t=   217237.3
Qu      55260 E=     -399.7247360091 steps=  734 RMS= 0.90777E-03 Markov E=    -404.0271493     t=   217240.4
Qu      55261 E=     -404.0271536630 steps=  393 RMS= 0.99791E-03 Markov E=    -404.0271493     t=   217241.5
Qu      55262 E=     -404.0274067096 steps=  486 RMS= 0.98554E-03 Markov E=    -404.0271537     t=   217243.2
Qu      55263 E=     -395.5782527077 steps=  659 RMS= 0.91660E-03 Markov E=    -404.0274067     t=   217245.8
Qu      55264 E=     -395.5780367487 steps=  674 RMS= 0.99204E-03 Markov E=    -404.0274067     t=   217248.4
Qu      55265 E=     -392.3469261362 steps=  394 RMS= 0.89139E-03 Markov E=    -404.0274067     t=   217249.6
Qu      55266 E=     -389.3821427772 steps=  591 RMS= 0.76256E-03 Markov E=    -404.0274067     t=   217251.8
Qu      55267 E=     -381.6946993962 steps=  743 RMS= 0.84039E-03 Markov E=    -404.0274067     t=   217254.9
Qu      55268 E=     -404.0271398456 steps=  384 RMS= 0.93718E-03 Markov E=    -404.0274067     t=   217256.0
Qu      55269 E=     -404.0283175042 steps=  668 RMS= 0.89480E-03 Markov E=    -404.0271398     t=   217258.6
Qu      55270 E=     -399.7247229371 steps=  653 RMS= 0.89963E-03 Markov E=    -404.0283175     t=   217261.2
Qu      55271 E=     -395.5782384322 steps=  496 RMS= 0.88054E-03 Markov E=    -404.0283175     t=   217262.9
Qu      55272 E=     -395.2797998328 steps=  479 RMS= 0.99944E-03 Markov E=    -404.0283175     t=   217264.6
Qu      55273 E=     -404.0271455843 steps=  584 RMS= 0.95330E-03 Markov E=    -404.0283175     t=   217266.8
Qu      55274 E=     -390.7997207539 steps=  824 RMS= 0.97812E-03 Markov E=    -404.0271456     t=   217270.4
Qu      55275 E=     -393.5823215726 steps=  442 RMS= 0.90840E-03 Markov E=    -404.0271456     t=   217271.8
Qu      55276 E=     -386.1575030131 steps=  613 RMS= 0.83553E-03 Markov E=    -404.0271456     t=   217274.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55277  did not converge
Qu      55277 E=     -389.8489674947 steps=  996 RMS=  2.8387     Markov E=    -404.0271456     t=   217278.7
Qu      55278 E=     -395.5782615393 steps=  604 RMS= 0.88991E-03 Markov E=    -404.0271456     t=   217281.0
Qu      55279 E=     -404.0271566336 steps=  485 RMS= 0.71000E-03 Markov E=    -404.0271456     t=   217282.7
Qu      55280 E=     -404.0270864445 steps=  320 RMS= 0.91438E-03 Markov E=    -404.0271566     t=   217283.6
Qu      55281 E=     -395.5782443582 steps=  705 RMS= 0.89488E-03 Markov E=    -404.0270864     t=   217286.5
Qu      55282 E=     -393.5823392872 steps=  458 RMS= 0.62789E-03 Markov E=    -404.0270864     t=   217288.0
Qu      55283 E=     -404.0271631957 steps=  324 RMS= 0.96497E-03 Markov E=    -404.0270864     t=   217288.9
Qu      55284 E=     -389.9861551880 steps=  607 RMS= 0.91489E-03 Markov E=    -404.0271632     t=   217291.3
Qu      55285 E=     -404.0271486570 steps=  596 RMS= 0.81219E-03 Markov E=    -404.0271632     t=   217293.4
Qu      55286 E=     -386.6451675262 steps=  625 RMS= 0.93533E-03 Markov E=    -404.0271487     t=   217295.8
Qu      55287 E=     -387.6239483049 steps=  747 RMS= 0.92932E-03 Markov E=    -404.0271487     t=   217298.8
Qu      55288 E=     -404.0271566501 steps=  536 RMS= 0.89569E-03 Markov E=    -404.0271487     t=   217300.8
Qu      55289 E=     -405.3013134852 steps=  787 RMS= 0.89473E-03 Markov E=    -404.0271567     t=   217304.1
Qu      55290 E=     -393.2478572176 steps=  474 RMS= 0.94033E-03 Markov E=    -405.3013135     t=   217305.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55291  did not converge
Qu      55291 E=     -390.7657584942 steps=  972 RMS= 0.51880E-01 Markov E=    -405.3013135     t=   217310.3
Qu      55292 E=     -393.5993135506 steps=  799 RMS= 0.89572E-03 Markov E=    -405.3013135     t=   217313.8
Qu      55293 E=     -399.6029786403 steps=  382 RMS= 0.96363E-03 Markov E=    -405.3013135     t=   217314.9
Qu      55294 E=     -404.0271306258 steps=  813 RMS= 0.79690E-03 Markov E=    -405.3013135     t=   217318.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55295  did not converge
Qu      55295 E=     -389.4352284862 steps=  982 RMS= 0.16788E-01 Markov E=    -405.3013135     t=   217323.0
Qu      55296 E=     -392.3469667530 steps=  507 RMS= 0.77235E-03 Markov E=    -405.3013135     t=   217324.7
Qu      55297 E=     -395.5782442231 steps=  643 RMS= 0.95688E-03 Markov E=    -405.3013135     t=   217327.3
Qu      55298 E=     -403.8508027834 steps=  433 RMS= 0.80285E-03 Markov E=    -405.3013135     t=   217328.7
Qu      55299 E=     -390.1589370939 steps=  668 RMS= 0.98522E-03 Markov E=    -403.8508028     t=   217331.4
Qu      55300 E=     -394.6713097340 steps=  557 RMS= 0.64738E-03 Markov E=    -403.8508028     t=   217333.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      55301 E=     -404.0284355327 steps=  658 RMS= 0.81445E-03 Markov E=    -403.8508028     t=   217336.0
Qu      55302 E=     -387.6935212373 steps=  681 RMS= 0.93032E-03 Markov E=    -404.0284355     t=   217338.7
Qu      55303 E=     -395.5780159336 steps=  806 RMS= 0.91473E-03 Markov E=    -404.0284355     t=   217342.1
Qu      55304 E=     -404.0271429036 steps=  524 RMS= 0.91804E-03 Markov E=    -404.0284355     t=   217344.0
Qu      55305 E=     -400.7348836536 steps=  566 RMS= 0.82406E-03 Markov E=    -404.0271429     t=   217346.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55306  did not converge
Qu      55306 E=     -385.4963334036 steps=  968 RMS= 0.12167     Markov E=    -404.0271429     t=   217350.5
Qu      55307 E=     -395.5789363022 steps=  800 RMS= 0.83695E-03 Markov E=    -404.0271429     t=   217353.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55308  did not converge
Qu      55308 E=   407374.8649399529 steps= 8763 RMS= 0.75521E-02 Markov E=    -404.0271429     t=   217403.4
Qu      55309 E=     -389.4153695328 steps=  728 RMS= 0.84429E-03 Markov E=    -404.0271429     t=   217406.4
Qu      55310 E=     2930.6740618064 steps= 1100 RMS= 0.82657E-03 Markov E=    -404.0271429     t=   217411.6
Qu      55311 E=     -395.5782614983 steps=  603 RMS= 0.90078E-03 Markov E=    -404.0271429     t=   217413.9
Qu      55312 E=     -394.9207766710 steps=  470 RMS= 0.70974E-03 Markov E=    -404.0271429     t=   217415.5
Qu      55313 E=     -391.1528998448 steps=  580 RMS= 0.69816E-03 Markov E=    -404.0271429     t=   217417.8
Qu      55314 E=     -382.2603485109 steps=  812 RMS= 0.97959E-03 Markov E=    -404.0271429     t=   217421.2
WARNING - Quench   55315  did not converge
Qu      55315 E=  1014875.0417369600 steps=10000 RMS= 0.83755     Markov E=    -404.0271429     t=   217477.3
Qu      55316 E=     -395.0486169168 steps=  701 RMS= 0.91254E-03 Markov E=    -404.0271429     t=   217480.1
Qu      55317 E=     -404.0271232440 steps=  439 RMS= 0.91628E-03 Markov E=    -404.0271429     t=   217481.6
Qu      55318 E=     -393.0676686402 steps=  657 RMS= 0.91247E-03 Markov E=    -404.0271232     t=   217484.2
Qu      55319 E=     -402.8219972213 steps=  536 RMS= 0.93196E-03 Markov E=    -404.0271232     t=   217486.1
Qu      55320 E=     -385.0370765427 steps=  675 RMS= 0.80934E-03 Markov E=    -404.0271232     t=   217488.8
Qu      55321 E=     -377.7376936067 steps=  608 RMS= 0.76759E-03 Markov E=    -404.0271232     t=   217491.1
Qu      55322 E=     -390.1588930262 steps=  733 RMS= 0.98316E-03 Markov E=    -404.0271232     t=   217494.2
Qu      55323 E=     -386.3354583766 steps=  735 RMS= 0.88879E-03 Markov E=    -404.0271232     t=   217497.2
Qu      55324 E=   147629.8910428744 steps= 3823 RMS= 0.92394E-03 Markov E=    -404.0271232     t=   217517.9
Qu      55325 E=     2108.2203094542 steps= 1029 RMS= 0.82158E-03 Markov E=    -404.0271232     t=   217522.6
Qu      55326 E=     -404.0271587406 steps=  356 RMS= 0.86433E-03 Markov E=    -404.0271232     t=   217523.7
Qu      55327 E=     -395.5782422422 steps=  805 RMS= 0.85717E-03 Markov E=    -404.0271587     t=   217527.2
Qu      55328 E=     -390.0255274040 steps=  510 RMS= 0.82787E-03 Markov E=    -404.0271587     t=   217529.0
Qu      55329 E=     -389.3124423867 steps=  856 RMS= 0.74591E-03 Markov E=    -404.0271587     t=   217532.7
Qu      55330 E=     -396.4570134099 steps=  430 RMS= 0.98443E-03 Markov E=    -404.0271587     t=   217534.1
Qu      55331 E=     -390.0199969473 steps=  749 RMS= 0.84245E-03 Markov E=    -404.0271587     t=   217537.2
Qu      55332 E=     -395.5782349946 steps=  629 RMS= 0.76960E-03 Markov E=    -404.0271587     t=   217539.8
Qu      55333 E=     -404.0271407979 steps=  356 RMS= 0.89647E-03 Markov E=    -404.0271587     t=   217540.8
Qu      55334 E=     -404.0271414477 steps=  414 RMS= 0.82785E-03 Markov E=    -404.0271408     t=   217542.1
Qu      55335 E=     -395.6171788419 steps=  413 RMS= 0.91602E-03 Markov E=    -404.0271414     t=   217543.4
Qu      55336 E=     -404.0271503021 steps=  394 RMS= 0.99423E-03 Markov E=    -404.0271414     t=   217544.6
Qu      55337 E=     -402.8048469687 steps=  397 RMS= 0.71959E-03 Markov E=    -404.0271503     t=   217545.8
Qu      55338 E=     -401.4706509816 steps=  774 RMS= 0.93833E-03 Markov E=    -402.8048470     t=   217549.0
Qu      55339 E=     -395.5782692094 steps=  658 RMS= 0.92253E-03 Markov E=    -402.8048470     t=   217551.6
Qu      55340 E=     -394.7077051056 steps=  471 RMS= 0.95665E-03 Markov E=    -402.8048470     t=   217553.2
Qu      55341 E=     -402.8048325875 steps=  408 RMS= 0.94941E-03 Markov E=    -402.8048470     t=   217554.4
Qu      55342 E=     -381.4240978817 steps=  765 RMS= 0.76290E-03 Markov E=    -402.8048326     t=   217557.6
Qu      55343 E=     -372.0873636288 steps=  922 RMS= 0.94617E-03 Markov E=    -402.8048326     t=   217562.2
Qu      55344 E=     -402.8048361761 steps=  457 RMS= 0.96408E-03 Markov E=    -402.8048326     t=   217563.7
Qu      55345 E=     -390.1589960680 steps=  707 RMS= 0.69087E-03 Markov E=    -402.8048362     t=   217566.6
Qu      55346 E=     -391.1680366822 steps=  525 RMS= 0.82373E-03 Markov E=    -402.8048362     t=   217568.5
Qu      55347 E=     -390.7725125279 steps=  765 RMS= 0.76391E-03 Markov E=    -402.8048362     t=   217571.7
Qu      55348 E=     -387.8692760322 steps=  769 RMS= 0.97590E-03 Markov E=    -402.8048362     t=   217575.0
Qu      55349 E=     -389.8413546264 steps=  660 RMS= 0.86098E-03 Markov E=    -402.8048362     t=   217577.8
Qu      55350 E=     -389.8414148353 steps=  632 RMS= 0.73033E-03 Markov E=    -402.8048362     t=   217580.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      55351 E=     -402.8454599694 steps=  749 RMS= 0.95958E-03 Markov E=    -402.8048362     t=   217583.5
Qu      55352 E=     -395.7109777146 steps=  557 RMS= 0.86532E-03 Markov E=    -402.8454600     t=   217585.6
Qu      55353 E=     -392.9307918459 steps=  427 RMS= 0.90403E-03 Markov E=    -402.8454600     t=   217586.9
Qu      55354 E=     -395.7108803526 steps=  575 RMS= 0.90638E-03 Markov E=    -402.8454600     t=   217589.1
Qu      55355 E=     -402.8455563203 steps=  424 RMS= 0.72789E-03 Markov E=    -402.8454600     t=   217590.4
Qu      55356 E=     -402.8455328317 steps=  423 RMS= 0.94115E-03 Markov E=    -402.8455563     t=   217591.8
Qu      55357 E=     -389.2970726600 steps=  708 RMS= 0.92155E-03 Markov E=    -402.8455328     t=   217594.7
Qu      55358 E=     -395.7109750103 steps=  583 RMS= 0.70820E-03 Markov E=    -402.8455328     t=   217596.9
Qu      55359 E=     2098.3939107026 steps= 1021 RMS= 0.93081E-03 Markov E=    -402.8455328     t=   217601.6
Qu      55360 E=     2105.4883862206 steps=  574 RMS= 0.87340E-03 Markov E=    -402.8455328     t=   217603.8
Qu      55361 E=     -395.6171969272 steps=  750 RMS= 0.76952E-03 Markov E=    -402.8455328     t=   217607.0
Qu      55362 E=     -402.8455474683 steps=  330 RMS= 0.94959E-03 Markov E=    -402.8455328     t=   217608.0
Qu      55363 E=     -389.1361433566 steps=  518 RMS= 0.93631E-03 Markov E=    -402.8455475     t=   217609.8
Qu      55364 E=     -403.1356456642 steps=  376 RMS= 0.73024E-03 Markov E=    -402.8455475     t=   217610.9
Qu      55365 E=     -394.0535224900 steps=  670 RMS= 0.71615E-03 Markov E=    -403.1356457     t=   217613.6
Qu      55366 E=     -394.0320738152 steps=  513 RMS= 0.98696E-03 Markov E=    -403.1356457     t=   217615.4
Qu      55367 E=     -403.1352903022 steps=  399 RMS= 0.95661E-03 Markov E=    -403.1356457     t=   217616.6
Qu      55368 E=     -403.1352896726 steps=  347 RMS= 0.99692E-03 Markov E=    -403.1352903     t=   217617.6
Qu      55369 E=     -403.1353148166 steps=  516 RMS= 0.80705E-03 Markov E=    -403.1352897     t=   217619.5
Qu      55370 E=     -403.6166070127 steps=  446 RMS= 0.87981E-03 Markov E=    -403.1353148     t=   217620.9
Qu      55371 E=     -388.7932648929 steps=  675 RMS= 0.87699E-03 Markov E=    -403.6166070     t=   217623.6
Qu      55372 E=     -391.6983209084 steps=  736 RMS= 0.85145E-03 Markov E=    -403.6166070     t=   217626.6
Qu      55373 E=     -404.1091698011 steps=  464 RMS= 0.84008E-03 Markov E=    -403.6166070     t=   217628.1
Qu      55374 E=     -404.1091921092 steps=  380 RMS= 0.96463E-03 Markov E=    -404.1091698     t=   217629.2
Qu      55375 E=     -398.2813660591 steps=  710 RMS= 0.77030E-03 Markov E=    -404.1091921     t=   217632.1
Qu      55376 E=     -397.6592770406 steps=  687 RMS= 0.91260E-03 Markov E=    -404.1091921     t=   217634.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55377  did not converge
Qu      55377 E=   418585.9686805541 steps= 6692 RMS= 0.54158E-02 Markov E=    -404.1091921     t=   217672.3
Qu      55378 E=     -404.1091945834 steps=  426 RMS= 0.79897E-03 Markov E=    -404.1091921     t=   217673.6
Qu      55379 E=     -386.4235649947 steps=  921 RMS= 0.94636E-03 Markov E=    -404.1091946     t=   217677.8
Qu      55380 E=     2963.8510346183 steps=  394 RMS= 0.97918E-03 Markov E=    -404.1091946     t=   217679.0
Qu      55381 E=     -398.2813800411 steps=  573 RMS= 0.91669E-03 Markov E=    -404.1091946     t=   217681.2
Qu      55382 E=     -398.2813506513 steps=  776 RMS= 0.73056E-03 Markov E=    -404.1091946     t=   217684.5
Qu      55383 E=     -397.6591964517 steps=  755 RMS= 0.95355E-03 Markov E=    -404.1091946     t=   217687.7
Qu      55384 E=     -398.5752735837 steps=  804 RMS= 0.94014E-03 Markov E=    -404.1091946     t=   217691.0
Qu      55385 E=     -383.8550647384 steps=  621 RMS= 0.89561E-03 Markov E=    -404.1091946     t=   217693.4
Qu      55386 E=     -404.1091708945 steps=  511 RMS= 0.87100E-03 Markov E=    -404.1091946     t=   217695.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55387  did not converge
Qu      55387 E=   564368.6019312330 steps= 4865 RMS= 0.15217E-01 Markov E=    -404.1091709     t=   217722.8
Qu      55388 E=     -393.2601934756 steps= 1303 RMS= 0.88103E-03 Markov E=    -404.1091709     t=   217729.2
Qu      55389 E=     3280.4477961021 steps=  882 RMS= 0.65864E-03 Markov E=    -404.1091709     t=   217733.0
Qu      55390 E=     -396.4163579515 steps=  518 RMS= 0.97661E-03 Markov E=    -404.1091709     t=   217734.9
Qu      55391 E=     -403.9262017047 steps=  648 RMS= 0.96423E-03 Markov E=    -404.1091709     t=   217737.4
Qu      55392 E=     -389.5988548647 steps=  873 RMS= 0.96932E-03 Markov E=    -403.9262017     t=   217741.2
Qu      55393 E=     -403.9259190409 steps=  453 RMS= 0.76912E-03 Markov E=    -403.9262017     t=   217742.7
Qu      55394 E=     -403.9259533313 steps=  511 RMS= 0.94809E-03 Markov E=    -403.9259190     t=   217744.5
Qu      55395 E=     -397.8215293690 steps=  871 RMS= 0.92364E-03 Markov E=    -403.9259533     t=   217748.3
Qu      55396 E=     -397.6647792979 steps=  763 RMS= 0.70827E-03 Markov E=    -403.9259533     t=   217751.5
Qu      55397 E=     -391.3191619825 steps=  856 RMS= 0.62351E-03 Markov E=    -403.9259533     t=   217755.3
Qu      55398 E=     -393.8123594717 steps=  963 RMS= 0.98720E-03 Markov E=    -403.9259533     t=   217759.6
Qu      55399 E=     -403.9259607669 steps=  441 RMS= 0.95132E-03 Markov E=    -403.9259533     t=   217761.0
Qu      55400 E=     -403.9259420512 steps=  376 RMS= 0.80768E-03 Markov E=    -403.9259608     t=   217762.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      55401 E=     -397.6597936929 steps=  949 RMS= 0.92803E-03 Markov E=    -403.9259421     t=   217766.5
Qu      55402 E=     -384.4040082575 steps=  820 RMS= 0.99234E-03 Markov E=    -397.6597937     t=   217770.1
Qu      55403 E=     -394.3559993104 steps= 1242 RMS= 0.95917E-03 Markov E=    -397.6597937     t=   217776.1
Qu      55404 E=     -404.1091658173 steps=  457 RMS= 0.87330E-03 Markov E=    -397.6597937     t=   217777.6
Qu      55405 E=     -404.2478738538 steps=  686 RMS= 0.90741E-03 Markov E=    -404.1091658     t=   217780.5
Qu      55406 E=     -395.4560705499 steps=  438 RMS= 0.97784E-03 Markov E=    -404.2478739     t=   217781.9
Qu      55407 E=     -386.4892710025 steps=  847 RMS= 0.97673E-03 Markov E=    -404.2478739     t=   217785.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55408  did not converge
Qu      55408 E=   705969.2010004328 steps= 5562 RMS= 0.45621E-01 Markov E=    -404.2478739     t=   217816.5
Qu      55409 E=     -394.7135171536 steps=  636 RMS= 0.94774E-03 Markov E=    -404.2478739     t=   217818.9
Qu      55410 E=     -387.2422149845 steps=  792 RMS= 0.99628E-03 Markov E=    -404.2478739     t=   217822.3
Qu      55411 E=     -386.8045198792 steps=  556 RMS= 0.98002E-03 Markov E=    -404.2478739     t=   217824.4
Qu      55412 E=     -380.9220151989 steps=  841 RMS= 0.77053E-03 Markov E=    -404.2478739     t=   217828.0
Qu      55413 E=     2927.6896290439 steps=  647 RMS= 0.89182E-03 Markov E=    -404.2478739     t=   217830.5
Qu      55414 E=     -404.2478915821 steps=  340 RMS= 0.87197E-03 Markov E=    -404.2478739     t=   217831.5
Qu      55415 E=     -385.6958388789 steps= 1263 RMS= 0.54788E-03 Markov E=    -404.2478916     t=   217837.7
Qu      55416 E=     -404.2479144424 steps=  443 RMS= 0.98702E-03 Markov E=    -404.2478916     t=   217839.1
Qu      55417 E=     -386.5309879354 steps=  549 RMS= 0.85063E-03 Markov E=    -404.2479144     t=   217841.2
Qu      55418 E=     -402.6157291671 steps=  529 RMS= 0.82889E-03 Markov E=    -404.2479144     t=   217843.1
Qu      55419 E=     -400.4034906547 steps=  538 RMS= 0.97534E-03 Markov E=    -404.2479144     t=   217845.1
Qu      55420 E=     -394.8762701585 steps=  509 RMS= 0.99475E-03 Markov E=    -404.2479144     t=   217846.9
Qu      55421 E=     -397.5047421159 steps=  505 RMS= 0.89681E-03 Markov E=    -404.2479144     t=   217848.6
Qu      55422 E=     -396.7563752526 steps=  595 RMS= 0.99683E-03 Markov E=    -404.2479144     t=   217850.9
Qu      55423 E=     -400.4035623540 steps=  364 RMS= 0.90741E-03 Markov E=    -404.2479144     t=   217851.9
Qu      55424 E=     -395.6797322711 steps=  642 RMS= 0.85407E-03 Markov E=    -404.2479144     t=   217854.5
Qu      55425 E=     -390.3548931918 steps=  689 RMS= 0.94921E-03 Markov E=    -404.2479144     t=   217857.3
Qu      55426 E=     -397.7211818479 steps=  665 RMS= 0.90125E-03 Markov E=    -404.2479144     t=   217860.0
Qu      55427 E=     -387.2790232996 steps=  500 RMS= 0.85383E-03 Markov E=    -404.2479144     t=   217861.8
Qu      55428 E=     -396.4495852135 steps=  586 RMS= 0.95469E-03 Markov E=    -404.2479144     t=   217864.0
Qu      55429 E=     -396.4500166747 steps=  882 RMS= 0.97163E-03 Markov E=    -404.2479144     t=   217867.9
Qu      55430 E=     -404.2478891150 steps=  331 RMS= 0.96087E-03 Markov E=    -404.2479144     t=   217868.9
Qu      55431 E=     -396.4496133665 steps=  500 RMS= 0.94507E-03 Markov E=    -404.2478891     t=   217870.6
Qu      55432 E=     -396.3149313542 steps=  776 RMS= 0.72125E-03 Markov E=    -404.2478891     t=   217873.9
Qu      55433 E=     -400.1855401099 steps=  432 RMS= 0.94318E-03 Markov E=    -404.2478891     t=   217875.3
Qu      55434 E=     -396.7548638092 steps=  528 RMS= 0.99665E-03 Markov E=    -404.2478891     t=   217877.2
Qu      55435 E=     -396.7549073693 steps=  475 RMS= 0.93610E-03 Markov E=    -404.2478891     t=   217878.8
Qu      55436 E=     -396.4495921491 steps=  584 RMS= 0.79317E-03 Markov E=    -404.2478891     t=   217881.0
Qu      55437 E=     -396.7548842243 steps=  829 RMS= 0.92594E-03 Markov E=    -404.2478891     t=   217884.6
Qu      55438 E=     -404.2479173459 steps=  383 RMS= 0.92596E-03 Markov E=    -404.2478891     t=   217885.8
Qu      55439 E=     -387.0977394396 steps=  880 RMS= 0.70854E-03 Markov E=    -404.2479173     t=   217889.7
Qu      55440 E=     -382.5543532402 steps=  758 RMS= 0.93997E-03 Markov E=    -404.2479173     t=   217892.8
Qu      55441 E=     -396.7551076717 steps=  685 RMS= 0.95324E-03 Markov E=    -404.2479173     t=   217895.6
Qu      55442 E=     -396.4495965659 steps=  688 RMS= 0.88739E-03 Markov E=    -404.2479173     t=   217898.4
Qu      55443 E=     -382.5545336714 steps=  624 RMS= 0.66491E-03 Markov E=    -404.2479173     t=   217900.9
Qu      55444 E=     -396.8096155251 steps=  817 RMS= 0.81621E-03 Markov E=    -404.2479173     t=   217904.3
Qu      55445 E=     -384.0777969550 steps=  884 RMS= 0.89000E-03 Markov E=    -404.2479173     t=   217908.3
Qu      55446 E=     -387.0976101634 steps=  748 RMS= 0.98640E-03 Markov E=    -404.2479173     t=   217911.4
Qu      55447 E=     -397.2233047798 steps=  580 RMS= 0.95735E-03 Markov E=    -404.2479173     t=   217913.6
Qu      55448 E=     -404.4151703883 steps=  694 RMS= 0.98424E-03 Markov E=    -404.2479173     t=   217916.4
Qu      55449 E=     -392.6393064036 steps=  918 RMS= 0.60052E-03 Markov E=    -404.4151704     t=   217920.5
Qu      55450 E=     -404.4151677006 steps=  339 RMS= 0.90104E-03 Markov E=    -404.4151704     t=   217921.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      55451 E=     -396.3201222098 steps=  467 RMS= 0.70421E-03 Markov E=    -404.4151677     t=   217923.0
Qu      55452 E=     -395.2649892930 steps=  863 RMS= 0.92675E-03 Markov E=    -404.4151677     t=   217926.7
Qu      55453 E=     -394.7637625734 steps=  381 RMS= 0.98414E-03 Markov E=    -404.4151677     t=   217927.9
Qu      55454 E=     -404.4151836281 steps=  556 RMS= 0.92213E-03 Markov E=    -404.4151677     t=   217930.0
Qu      55455 E=     -404.2479363710 steps=  519 RMS= 0.97433E-03 Markov E=    -404.4151836     t=   217931.9
Qu      55456 E=     -404.4151717866 steps=  452 RMS= 0.96352E-03 Markov E=    -404.4151836     t=   217933.4
Qu      55457 E=     -390.3401785087 steps=  452 RMS= 0.98325E-03 Markov E=    -404.4151718     t=   217934.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55458  did not converge
Qu      55458 E=   557942.0557131341 steps= 7418 RMS= 0.57840E-02 Markov E=    -404.4151718     t=   217975.4
Qu      55459 E=     -404.4151420020 steps=  319 RMS= 0.88492E-03 Markov E=    -404.4151718     t=   217976.3
Qu      55460 E=     -404.4154523267 steps=  472 RMS= 0.91533E-03 Markov E=    -404.4151420     t=   217977.8
Qu      55461 E=     -396.0979497437 steps=  595 RMS= 0.66474E-03 Markov E=    -404.4154523     t=   217980.1
Qu      55462 E=     -389.6033400483 steps=  772 RMS= 0.80652E-03 Markov E=    -404.4154523     t=   217983.4
Qu      55463 E=     -382.0325878172 steps=  734 RMS= 0.81675E-03 Markov E=    -404.4154523     t=   217986.4
Qu      55464 E=     -404.4151799545 steps=  382 RMS= 0.92093E-03 Markov E=    -404.4154523     t=   217987.5
WARNING - Quench   55465  did not converge
Qu      55465 E=  2878738.7863799570 steps=10000 RMS=  2.3617     Markov E=    -404.4151800     t=   218043.8
Qu      55466 E=     -372.3715875591 steps=  593 RMS= 0.74247E-03 Markov E=    -404.4151800     t=   218046.0
Qu      55467 E=     -396.5561561234 steps=  787 RMS= 0.66758E-03 Markov E=    -404.4151800     t=   218049.3
Qu      55468 E=     -395.0212621131 steps=  431 RMS= 0.78177E-03 Markov E=    -404.4151800     t=   218050.8
Qu      55469 E=     -397.6593403553 steps=  635 RMS= 0.78159E-03 Markov E=    -404.4151800     t=   218053.3
Qu      55470 E=     -390.8667706376 steps=  704 RMS= 0.92918E-03 Markov E=    -404.4151800     t=   218056.2
Qu      55471 E=     -383.4900442117 steps=  692 RMS= 0.97806E-03 Markov E=    -404.4151800     t=   218059.1
Qu      55472 E=     -403.9259647451 steps=  351 RMS= 0.90259E-03 Markov E=    -404.4151800     t=   218060.1
Qu      55473 E=     -404.4151917423 steps=  343 RMS= 0.66758E-03 Markov E=    -404.4151800     t=   218061.0
Qu      55474 E=     -404.4149161869 steps=  730 RMS= 0.96688E-03 Markov E=    -404.4151917     t=   218064.1
Qu      55475 E=     -394.9987266991 steps=  716 RMS= 0.84724E-03 Markov E=    -404.4149162     t=   218067.0
Qu      55476 E=     -387.6479405734 steps=  826 RMS= 0.83719E-03 Markov E=    -404.4149162     t=   218070.5
Qu      55477 E=     -395.0212833552 steps=  550 RMS= 0.83550E-03 Markov E=    -404.4149162     t=   218072.5
Qu      55478 E=     -391.7010689544 steps=  732 RMS= 0.70991E-03 Markov E=    -404.4149162     t=   218075.4
Qu      55479 E=     -396.3200609218 steps=  741 RMS= 0.99882E-03 Markov E=    -404.4149162     t=   218078.5
Qu      55480 E=     -390.3406177982 steps=  702 RMS= 0.81223E-03 Markov E=    -404.4149162     t=   218081.3
Qu      55481 E=     -404.4151776833 steps=  416 RMS= 0.99919E-03 Markov E=    -404.4149162     t=   218082.6
Qu      55482 E=     -404.4152035470 steps=  423 RMS= 0.66105E-03 Markov E=    -404.4151777     t=   218084.0
Qu      55483 E=     -404.4151813515 steps=  392 RMS= 0.93660E-03 Markov E=    -404.4152035     t=   218085.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55484  did not converge
Qu      55484 E=   971910.2046715564 steps= 6231 RMS= 0.51367E-01 Markov E=    -404.4151814     t=   218120.4
Qu      55485 E=     -396.3200711908 steps=  471 RMS= 0.99087E-03 Markov E=    -404.4151814     t=   218122.0
Qu      55486 E=     -384.0027338336 steps=  696 RMS= 0.90203E-03 Markov E=    -404.4151814     t=   218124.8
Qu      55487 E=     -381.4875730000 steps=  755 RMS= 0.82718E-03 Markov E=    -404.4151814     t=   218128.0
Qu      55488 E=     -396.3390532234 steps=  660 RMS= 0.96935E-03 Markov E=    -404.4151814     t=   218130.7
Qu      55489 E=     -390.3341962537 steps=  509 RMS= 0.84597E-03 Markov E=    -404.4151814     t=   218132.4
Qu      55490 E=     -404.4151969882 steps=  533 RMS= 0.94624E-03 Markov E=    -404.4151814     t=   218134.3
Qu      55491 E=     -394.7637673097 steps=  439 RMS= 0.99662E-03 Markov E=    -404.4151970     t=   218135.8
Qu      55492 E=     -396.3201142087 steps=  593 RMS= 0.70766E-03 Markov E=    -404.4151970     t=   218138.0
Qu      55493 E=     -404.4151889404 steps=  411 RMS= 0.99251E-03 Markov E=    -404.4151970     t=   218139.2
Qu      55494 E=     -394.7637517307 steps=  464 RMS= 0.90356E-03 Markov E=    -404.4151889     t=   218140.7
Qu      55495 E=     -404.4151921141 steps=  369 RMS= 0.99367E-03 Markov E=    -404.4151889     t=   218141.8
Qu      55496 E=     -384.0764182766 steps=  786 RMS= 0.95975E-03 Markov E=    -404.4151921     t=   218145.1
Qu      55497 E=     -404.4151657428 steps=  346 RMS= 0.90269E-03 Markov E=    -404.4151921     t=   218146.1
Qu      55498 E=     -395.0212689495 steps=  450 RMS= 0.96775E-03 Markov E=    -404.4151657     t=   218147.6
Qu      55499 E=     -404.4151721526 steps=  500 RMS= 0.89511E-03 Markov E=    -404.4151657     t=   218149.3
Qu      55500 E=     -396.0979524951 steps=  723 RMS= 0.77390E-03 Markov E=    -404.4151722     t=   218152.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      55501 E=     -404.4159805079 steps=  485 RMS= 0.90436E-03 Markov E=    -404.4151722     t=   218154.0
Qu      55502 E=     -394.7637537866 steps=  417 RMS= 0.94705E-03 Markov E=    -404.4159805     t=   218155.3
Qu      55503 E=     -404.4152087846 steps=  450 RMS= 0.94537E-03 Markov E=    -404.4159805     t=   218156.8
Qu      55504 E=     -396.3201205740 steps=  635 RMS= 0.84118E-03 Markov E=    -404.4152088     t=   218159.3
Qu      55505 E=     -404.4151868675 steps=  401 RMS= 0.86602E-03 Markov E=    -404.4152088     t=   218160.5
Qu      55506 E=     -404.4151972024 steps=  377 RMS= 0.87633E-03 Markov E=    -404.4151869     t=   218161.6
Qu      55507 E=     -391.3826906132 steps=  790 RMS= 0.72556E-03 Markov E=    -404.4151972     t=   218165.0
Qu      55508 E=     -396.3200842811 steps=  454 RMS= 0.83524E-03 Markov E=    -404.4151972     t=   218166.5
Qu      55509 E=     -393.5439397318 steps=  461 RMS= 0.74442E-03 Markov E=    -404.4151972     t=   218168.0
Qu      55510 E=     -396.0979560753 steps=  573 RMS= 0.63228E-03 Markov E=    -404.4151972     t=   218170.1
Qu      55511 E=     -396.3201162672 steps=  587 RMS= 0.64814E-03 Markov E=    -404.4151972     t=   218172.4
Qu      55512 E=     -391.6872173563 steps=  520 RMS= 0.88453E-03 Markov E=    -404.4151972     t=   218174.2
Qu      55513 E=     -396.0979227040 steps=  458 RMS= 0.90663E-03 Markov E=    -404.4151972     t=   218175.7
Qu      55514 E=     -384.4527459903 steps=  974 RMS= 0.77967E-03 Markov E=    -404.4151972     t=   218180.0
Qu      55515 E=     -389.4374812181 steps= 1052 RMS= 0.69521E-03 Markov E=    -404.4151972     t=   218184.8
Qu      55516 E=     -404.4151994387 steps=  482 RMS= 0.69131E-03 Markov E=    -404.4151972     t=   218186.4
Qu      55517 E=     -404.4151772739 steps=  341 RMS= 0.88027E-03 Markov E=    -404.4151994     t=   218187.4
Qu      55518 E=     -404.4151946579 steps=  444 RMS= 0.91242E-03 Markov E=    -404.4151773     t=   218188.8
Qu      55519 E=     -396.3200999822 steps=  621 RMS= 0.73524E-03 Markov E=    -404.4151947     t=   218191.2
Qu      55520 E=     -396.0979259600 steps=  504 RMS= 0.96643E-03 Markov E=    -404.4151947     t=   218193.0
Qu      55521 E=     -396.0978697197 steps=  388 RMS= 0.89548E-03 Markov E=    -404.4151947     t=   218194.1
Qu      55522 E=     -386.5972527146 steps=  605 RMS= 0.88088E-03 Markov E=    -404.4151947     t=   218196.4
Qu      55523 E=     -396.3201207380 steps=  557 RMS= 0.85684E-03 Markov E=    -404.4151947     t=   218198.5
Qu      55524 E=     -404.4151505399 steps=  383 RMS= 0.97478E-03 Markov E=    -404.4151947     t=   218199.6
Qu      55525 E=     -399.9306228894 steps=  636 RMS= 0.98169E-03 Markov E=    -404.4151505     t=   218202.1
Qu      55526 E=     -389.6070695906 steps=  624 RMS= 0.85040E-03 Markov E=    -404.4151505     t=   218204.6
Qu      55527 E=     -404.4151835587 steps=  400 RMS= 0.89115E-03 Markov E=    -404.4151505     t=   218205.8
Qu      55528 E=     -404.2479267088 steps=  425 RMS= 0.98286E-03 Markov E=    -404.4151836     t=   218207.1
Qu      55529 E=     -396.3201084874 steps=  653 RMS= 0.90048E-03 Markov E=    -404.2479267     t=   218209.6
Qu      55530 E=     -404.2478909693 steps=  453 RMS= 0.91276E-03 Markov E=    -404.2479267     t=   218211.1
Qu      55531 E=     -404.2479155501 steps=  294 RMS= 0.79252E-03 Markov E=    -404.2478910     t=   218211.9
Qu      55532 E=     -385.6857571570 steps=  608 RMS= 0.90776E-03 Markov E=    -404.2479156     t=   218214.2
Qu      55533 E=     -404.2479303335 steps=  376 RMS= 0.87801E-03 Markov E=    -404.2479156     t=   218215.3
Qu      55534 E=     -404.0151755405 steps=  551 RMS= 0.99715E-03 Markov E=    -404.2479303     t=   218217.3
Qu      55535 E=     -396.4496189015 steps=  560 RMS= 0.63227E-03 Markov E=    -404.0151755     t=   218219.3
Qu      55536 E=     -392.8427196125 steps=  454 RMS= 0.96063E-03 Markov E=    -404.0151755     t=   218220.8
Qu      55537 E=     -381.7439425508 steps=  581 RMS= 0.80810E-03 Markov E=    -404.0151755     t=   218222.9
Qu      55538 E=     -403.6713561192 steps=  613 RMS= 0.88045E-03 Markov E=    -404.0151755     t=   218225.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55539  did not converge
Qu      55539 E=   971904.2660949803 steps= 6743 RMS= 0.21946E-01 Markov E=    -403.6713561     t=   218263.5
Qu      55540 E=     -392.4597675254 steps=  771 RMS= 0.88166E-03 Markov E=    -403.6713561     t=   218266.8
Qu      55541 E=     -396.3200869413 steps=  677 RMS= 0.93241E-03 Markov E=    -403.6713561     t=   218269.5
Qu      55542 E=     -390.3919639947 steps=  616 RMS= 0.81478E-03 Markov E=    -403.6713561     t=   218271.9
Qu      55543 E=     -396.4498831694 steps=  645 RMS= 0.97563E-03 Markov E=    -403.6713561     t=   218274.5
Qu      55544 E=     -396.4496262487 steps=  560 RMS= 0.72009E-03 Markov E=    -403.6713561     t=   218276.6
Qu      55545 E=     -394.7637799741 steps=  412 RMS= 0.98054E-03 Markov E=    -403.6713561     t=   218277.9
Qu      55546 E=     -403.6713404445 steps=  409 RMS= 0.92602E-03 Markov E=    -403.6713561     t=   218279.2
Qu      55547 E=     -396.4496071411 steps=  462 RMS= 0.87230E-03 Markov E=    -403.6713404     t=   218280.8
Qu      55548 E=     -403.6713316149 steps=  376 RMS= 0.77310E-03 Markov E=    -403.6713404     t=   218281.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55549  did not converge
Qu      55549 E=   418590.7083345453 steps= 7112 RMS= 0.87371E-02 Markov E=    -403.6713316     t=   218322.1
Qu      55550 E=     -383.6146424557 steps=  553 RMS= 0.95657E-03 Markov E=    -403.6713316     t=   218324.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      55551 E=     -394.7637912916 steps=  467 RMS= 0.98192E-03 Markov E=    -403.6713316     t=   218325.7
Qu      55552 E=     -403.6767334334 steps=  571 RMS= 0.86120E-03 Markov E=    -403.6713316     t=   218327.8
Qu      55553 E=     -403.6713114948 steps=  376 RMS= 0.78047E-03 Markov E=    -403.6767334     t=   218328.9
Qu      55554 E=     -404.2479417068 steps=  359 RMS= 0.94635E-03 Markov E=    -403.6713115     t=   218330.0
Qu      55555 E=     -396.3201165662 steps=  604 RMS= 0.71695E-03 Markov E=    -404.2479417     t=   218332.3
Qu      55556 E=     -396.4500079615 steps=  637 RMS= 0.93068E-03 Markov E=    -404.2479417     t=   218334.9
Qu      55557 E=     -396.4495854618 steps=  391 RMS= 0.97133E-03 Markov E=    -404.2479417     t=   218336.1
Qu      55558 E=     -396.7548863154 steps=  410 RMS= 0.91478E-03 Markov E=    -404.2479417     t=   218337.3
Qu      55559 E=     -394.7637621883 steps=  366 RMS= 0.99349E-03 Markov E=    -404.2479417     t=   218338.4
Qu      55560 E=     -404.2479402407 steps=  464 RMS= 0.96663E-03 Markov E=    -404.2479417     t=   218340.0
Qu      55561 E=     -395.7890121137 steps=  781 RMS= 0.95106E-03 Markov E=    -404.2479402     t=   218343.3
Qu      55562 E=     -394.7637669922 steps=  534 RMS= 0.92482E-03 Markov E=    -404.2479402     t=   218345.2
Qu      55563 E=     -385.8520719618 steps= 1149 RMS= 0.80368E-03 Markov E=    -404.2479402     t=   218350.5
Qu      55564 E=     -396.4495969207 steps=  509 RMS= 0.97909E-03 Markov E=    -404.2479402     t=   218352.3
Qu      55565 E=     -387.0976541878 steps=  974 RMS= 0.98366E-03 Markov E=    -404.2479402     t=   218356.7
Qu      55566 E=     -396.4495753599 steps=  418 RMS= 0.81087E-03 Markov E=    -404.2479402     t=   218358.0
Qu      55567 E=     -387.9643044589 steps=  786 RMS= 0.74881E-03 Markov E=    -404.2479402     t=   218361.2
Qu      55568 E=     -404.2479227619 steps=  394 RMS= 0.97352E-03 Markov E=    -404.2479402     t=   218362.4
Qu      55569 E=     -403.6713477429 steps=  494 RMS= 0.99853E-03 Markov E=    -404.2479228     t=   218364.1
Qu      55570 E=     -381.7439931803 steps=  696 RMS= 0.48898E-03 Markov E=    -403.6713477     t=   218366.9
Qu      55571 E=     -403.6713438199 steps=  342 RMS= 0.90538E-03 Markov E=    -403.6713477     t=   218367.8
Qu      55572 E=     -403.6713520962 steps=  407 RMS= 0.71118E-03 Markov E=    -403.6713438     t=   218369.1
Qu      55573 E=     -396.4495537593 steps=  605 RMS= 0.73799E-03 Markov E=    -403.6713521     t=   218371.4
Qu      55574 E=     -403.6713343340 steps=  378 RMS= 0.87158E-03 Markov E=    -403.6713521     t=   218372.5
Qu      55575 E=     -396.3201300359 steps=  521 RMS= 0.81816E-03 Markov E=    -403.6713343     t=   218374.4
Qu      55576 E=     -403.6713226503 steps=  345 RMS= 0.99533E-03 Markov E=    -403.6713343     t=   218375.4
Qu      55577 E=     -404.2479326196 steps=  495 RMS= 0.97388E-03 Markov E=    -403.6713227     t=   218377.1
Qu      55578 E=     -396.4495919215 steps=  495 RMS= 0.93721E-03 Markov E=    -404.2479326     t=   218378.8
Qu      55579 E=     -404.2479414347 steps=  501 RMS= 0.81753E-03 Markov E=    -404.2479326     t=   218380.6
Qu      55580 E=     -396.4495097886 steps=  645 RMS= 0.83258E-03 Markov E=    -404.2479414     t=   218383.1
Qu      55581 E=     -404.2479149464 steps=  381 RMS= 0.93215E-03 Markov E=    -404.2479414     t=   218384.2
Qu      55582 E=     -396.7548957358 steps=  601 RMS= 0.99982E-03 Markov E=    -404.2479149     t=   218386.5
Qu      55583 E=     -396.1244231692 steps=  914 RMS= 0.95456E-03 Markov E=    -404.2479149     t=   218390.5
Qu      55584 E=     -396.4691787535 steps=  476 RMS= 0.96711E-03 Markov E=    -404.2479149     t=   218392.1
Qu      55585 E=     -404.2479297280 steps=  337 RMS= 0.89621E-03 Markov E=    -404.2479149     t=   218393.1
Qu      55586 E=     -404.4151861743 steps=  725 RMS= 0.71857E-03 Markov E=    -404.2479297     t=   218396.0
Qu      55587 E=     -404.4151942151 steps=  416 RMS= 0.86150E-03 Markov E=    -404.4151862     t=   218397.3
Qu      55588 E=     -404.4151994742 steps=  543 RMS= 0.98897E-03 Markov E=    -404.4151942     t=   218399.2
Qu      55589 E=     -382.2169674262 steps=  727 RMS= 0.91273E-03 Markov E=    -404.4151995     t=   218402.1
Qu      55590 E=     -396.3200736100 steps=  697 RMS= 0.93275E-03 Markov E=    -404.4151995     t=   218404.9
Qu      55591 E=     -392.8290952187 steps=  430 RMS= 0.93341E-03 Markov E=    -404.4151995     t=   218406.2
Qu      55592 E=     -403.9259979359 steps=  537 RMS= 0.75340E-03 Markov E=    -404.4151995     t=   218408.2
Qu      55593 E=     -391.0890296149 steps=  648 RMS= 0.72996E-03 Markov E=    -403.9259979     t=   218410.7
Qu      55594 E=     -390.2835327435 steps=  691 RMS= 0.95636E-03 Markov E=    -403.9259979     t=   218413.6
Qu      55595 E=     -395.0212728158 steps=  522 RMS= 0.84336E-03 Markov E=    -403.9259979     t=   218415.4
Qu      55596 E=     -397.6593042543 steps=  696 RMS= 0.78918E-03 Markov E=    -403.9259979     t=   218418.3
Qu      55597 E=     -403.9259965223 steps=  441 RMS= 0.74492E-03 Markov E=    -403.9259979     t=   218419.7
Qu      55598 E=     -387.0823437705 steps=  551 RMS= 0.90092E-03 Markov E=    -403.9259965     t=   218421.8
Qu      55599 E=     -389.3071670801 steps=  932 RMS= 0.93127E-03 Markov E=    -403.9259965     t=   218425.8
Qu      55600 E=     -391.0892960877 steps=  653 RMS= 0.73913E-03 Markov E=    -403.9259965     t=   218428.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      55601 E=     -387.8359571069 steps=  784 RMS= 0.88465E-03 Markov E=    -403.9259965     t=   218431.8
Qu      55602 E=     -397.6592939011 steps=  547 RMS= 0.96547E-03 Markov E=    -403.9259965     t=   218433.7
Qu      55603 E=     2965.3140437815 steps=  606 RMS= 0.66422E-03 Markov E=    -403.9259965     t=   218436.0
Qu      55604 E=     -397.6593172516 steps=  485 RMS= 0.77523E-03 Markov E=    -403.9259965     t=   218437.7
Qu      55605 E=     -397.6593272196 steps=  577 RMS= 0.91602E-03 Markov E=    -403.9259965     t=   218439.8
Qu      55606 E=     -395.9996483055 steps=  793 RMS= 0.88778E-03 Markov E=    -403.9259965     t=   218443.1
Qu      55607 E=     -391.0368642019 steps=  840 RMS= 0.98394E-03 Markov E=    -403.9259965     t=   218446.8
Qu      55608 E=     -403.6166326993 steps=  476 RMS= 0.85970E-03 Markov E=    -403.9259965     t=   218448.3
Qu      55609 E=     -404.1092055513 steps=  495 RMS= 0.95534E-03 Markov E=    -403.6166327     t=   218450.1
Qu      55610 E=     -391.4793495863 steps=  757 RMS= 0.78383E-03 Markov E=    -404.1092056     t=   218453.2
Qu      55611 E=     -397.7980115304 steps=  497 RMS= 0.99471E-03 Markov E=    -404.1092056     t=   218454.9
Qu      55612 E=     -404.1091515909 steps=  370 RMS= 0.96726E-03 Markov E=    -404.1092056     t=   218456.0
Qu      55613 E=     -398.2811740190 steps=  810 RMS= 0.82399E-03 Markov E=    -404.1091516     t=   218459.5
Qu      55614 E=     -398.2813729800 steps=  536 RMS= 0.87923E-03 Markov E=    -404.1091516     t=   218461.4
Qu      55615 E=     -388.9321058887 steps=  660 RMS= 0.96226E-03 Markov E=    -404.1091516     t=   218464.1
Qu      55616 E=     -396.1188548758 steps=  734 RMS= 0.88068E-03 Markov E=    -404.1091516     t=   218467.1
Qu      55617 E=     -381.7364541280 steps=  637 RMS= 0.94968E-03 Markov E=    -404.1091516     t=   218469.6
WARNING - Quench   55618  did not converge
Qu      55618 E=   988313.9455063078 steps=10000 RMS= 0.12515     Markov E=    -404.1091516     t=   218527.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55619  did not converge
Qu      55619 E=   418584.8222946064 steps= 8255 RMS= 0.18913E-02 Markov E=    -404.1091516     t=   218574.2
Qu      55620 E=     -396.4162979029 steps=  360 RMS= 0.90085E-03 Markov E=    -404.1091516     t=   218575.3
Qu      55621 E=     -388.8992361804 steps=  621 RMS= 0.83677E-03 Markov E=    -404.1091516     t=   218577.7
Qu      55622 E=     2972.9821956171 steps=  819 RMS= 0.88746E-03 Markov E=    -404.1091516     t=   218581.3
Qu      55623 E=     -398.2813870774 steps=  652 RMS= 0.78009E-03 Markov E=    -404.1091516     t=   218583.8
Qu      55624 E=     -404.1092174235 steps=  867 RMS= 0.60084E-03 Markov E=    -404.1091516     t=   218587.6
Qu      55625 E=     -405.6159497271 steps=  568 RMS= 0.94526E-03 Markov E=    -404.1092174     t=   218589.7
Qu      55626 E=     -402.9316361908 steps=  500 RMS= 0.78477E-03 Markov E=    -405.6159497     t=   218591.4
Qu      55627 E=     -384.8628406876 steps=  531 RMS= 0.99655E-03 Markov E=    -405.6159497     t=   218593.3
Qu      55628 E=     -405.6159255069 steps=  349 RMS= 0.78619E-03 Markov E=    -405.6159497     t=   218594.3
Qu      55629 E=     -385.7824784719 steps=  645 RMS= 0.83689E-03 Markov E=    -405.6159255     t=   218596.8
Qu      55630 E=     -402.9180021425 steps=  444 RMS= 0.73020E-03 Markov E=    -405.6159255     t=   218598.2
Qu      55631 E=     -388.5774986073 steps=  738 RMS= 0.97057E-03 Markov E=    -405.6159255     t=   218601.2
Qu      55632 E=     -391.5745441783 steps=  503 RMS= 0.84900E-03 Markov E=    -405.6159255     t=   218602.9
Qu      55633 E=     -393.9058378736 steps=  644 RMS= 0.98912E-03 Markov E=    -405.6159255     t=   218605.4
WARNING - Quench   55634  did not converge
Qu      55634 E=  1715556.0662203010 steps=10000 RMS=  10.681     Markov E=    -405.6159255     t=   218661.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55635  did not converge
Qu      55635 E=     -379.3796814454 steps=  984 RMS= 0.28026     Markov E=    -405.6159255     t=   218665.9
Qu      55636 E=     -379.4722541990 steps=  581 RMS= 0.85090E-03 Markov E=    -405.6159255     t=   218668.0
Qu      55637 E=     -402.9147525529 steps=  486 RMS= 0.99796E-03 Markov E=    -405.6159255     t=   218669.7
Qu      55638 E=     -406.9358160045 steps=  349 RMS= 0.95586E-03 Markov E=    -405.6159255     t=   218670.7
Qu      55639 E=     -406.9357575614 steps=  357 RMS= 0.99677E-03 Markov E=    -406.9358160     t=   218671.8
Qu      55640 E=     -387.8729064454 steps=  555 RMS= 0.85787E-03 Markov E=    -406.9357576     t=   218673.9
Qu      55641 E=     -406.9358112186 steps=  630 RMS= 0.85741E-03 Markov E=    -406.9357576     t=   218676.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55642  did not converge
Qu      55642 E=     2990.7266087022 steps=  994 RMS= 0.71086E-02 Markov E=    -406.9358112     t=   218680.9
Qu      55643 E=     -390.3128579737 steps=  939 RMS= 0.99587E-03 Markov E=    -406.9358112     t=   218685.2
Qu      55644 E=     -399.0495517992 steps=  430 RMS= 0.84221E-03 Markov E=    -406.9358112     t=   218686.6
Qu      55645 E=     -406.9358047526 steps=  435 RMS= 0.95350E-03 Markov E=    -406.9358112     t=   218688.0
Qu      55646 E=     -386.4967919053 steps=  701 RMS= 0.99489E-03 Markov E=    -406.9358048     t=   218691.0
Qu      55647 E=     -396.8116215518 steps=  438 RMS= 0.78679E-03 Markov E=    -406.9358048     t=   218692.4
Qu      55648 E=     -392.5875427497 steps=  827 RMS= 0.82217E-03 Markov E=    -406.9358048     t=   218696.0
Qu      55649 E=     -390.3456872207 steps=  696 RMS= 0.90138E-03 Markov E=    -406.9358048     t=   218698.9
Qu      55650 E=     -396.8120006720 steps=  647 RMS= 0.89009E-03 Markov E=    -406.9358048     t=   218701.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      55651 E=     -406.9358206219 steps=  432 RMS= 0.94956E-03 Markov E=    -406.9358048     t=   218702.8
Qu      55652 E=     -402.5105505938 steps=  487 RMS= 0.91828E-03 Markov E=    -406.9358206     t=   218704.4
Qu      55653 E=     -391.1698293453 steps=  612 RMS= 0.81063E-03 Markov E=    -406.9358206     t=   218706.7
Qu      55654 E=     -395.9908077143 steps=  650 RMS= 0.90142E-03 Markov E=    -406.9358206     t=   218709.3
Qu      55655 E=     -394.2651615615 steps=  523 RMS= 0.66891E-03 Markov E=    -406.9358206     t=   218711.2
Qu      55656 E=     -406.9358157901 steps=  409 RMS= 0.58338E-03 Markov E=    -406.9358206     t=   218712.4
Qu      55657 E=     -391.9089352382 steps=  804 RMS= 0.77362E-03 Markov E=    -406.9358158     t=   218715.8
Qu      55658 E=     -402.5444933286 steps=  572 RMS= 0.98927E-03 Markov E=    -406.9358158     t=   218718.0
Qu      55659 E=     -402.5103566450 steps=  409 RMS= 0.86030E-03 Markov E=    -406.9358158     t=   218719.2
Qu      55660 E=     -402.5104139727 steps=  455 RMS= 0.90928E-03 Markov E=    -406.9358158     t=   218720.7
Qu      55661 E=     -388.2316950462 steps=  465 RMS= 0.86629E-03 Markov E=    -406.9358158     t=   218722.3
Qu      55662 E=     -402.5103971099 steps=  475 RMS= 0.87181E-03 Markov E=    -406.9358158     t=   218723.9
Qu      55663 E=     -406.9357979175 steps=  382 RMS= 0.81273E-03 Markov E=    -406.9358158     t=   218725.0
Qu      55664 E=     -377.8923339341 steps=  488 RMS= 0.83716E-03 Markov E=    -406.9357979     t=   218726.7
Qu      55665 E=     -395.6048736085 steps=  464 RMS= 0.58927E-03 Markov E=    -406.9357979     t=   218728.3
Qu      55666 E=     -406.9358174043 steps=  343 RMS= 0.98099E-03 Markov E=    -406.9357979     t=   218729.3
Qu      55667 E=     -406.9358429505 steps=  645 RMS= 0.84764E-03 Markov E=    -406.9358174     t=   218731.8
Qu      55668 E=     -402.5104167043 steps=  462 RMS= 0.77523E-03 Markov E=    -406.9358430     t=   218733.4
Qu      55669 E=     -402.5392307187 steps=  556 RMS= 0.90085E-03 Markov E=    -406.9358430     t=   218735.5
Qu      55670 E=     -386.7757152226 steps=  715 RMS= 0.66932E-03 Markov E=    -406.9358430     t=   218738.4
Qu      55671 E=     -406.9358002701 steps=  559 RMS= 0.96392E-03 Markov E=    -406.9358430     t=   218740.6
Qu      55672 E=     -391.4237471595 steps=  579 RMS= 0.97220E-03 Markov E=    -406.9358003     t=   218742.8
Qu      55673 E=     -406.9357782506 steps=  433 RMS= 0.87618E-03 Markov E=    -406.9358003     t=   218744.2
Qu      55674 E=     -398.2897923486 steps=  382 RMS= 0.86547E-03 Markov E=    -406.9357783     t=   218745.3
Qu      55675 E=     -402.6156516982 steps=  541 RMS= 0.83265E-03 Markov E=    -406.9357783     t=   218747.3
Qu      55676 E=     -398.2998224599 steps=  482 RMS= 0.99913E-03 Markov E=    -406.9357783     t=   218749.0
Qu      55677 E=     -406.9358126236 steps=  572 RMS= 0.72854E-03 Markov E=    -406.9357783     t=   218751.2
Qu      55678 E=     -406.9358067211 steps=  780 RMS= 0.82561E-03 Markov E=    -406.9358126     t=   218754.6
Qu      55679 E=     -406.9367995165 steps=  770 RMS= 0.88920E-03 Markov E=    -406.9358067     t=   218757.9
Qu      55680 E=     -406.9358105415 steps=  660 RMS= 0.89821E-03 Markov E=    -406.9367995     t=   218760.5
Qu      55681 E=     -400.0932226223 steps=  378 RMS= 0.96220E-03 Markov E=    -406.9358105     t=   218761.7
Qu      55682 E=     -400.7603737330 steps=  745 RMS= 0.91478E-03 Markov E=    -406.9358105     t=   218764.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55683  did not converge
Qu      55683 E=  1003925.8266860260 steps= 9459 RMS= 0.53087E-01 Markov E=    -406.9358105     t=   218818.7
Qu      55684 E=     -402.6156312950 steps=  789 RMS= 0.90274E-03 Markov E=    -406.9358105     t=   218822.1
Qu      55685 E=     -402.5104199116 steps=  457 RMS= 0.95480E-03 Markov E=    -406.9358105     t=   218823.6
Qu      55686 E=     -391.3057343568 steps=  634 RMS= 0.68367E-03 Markov E=    -402.5104199     t=   218826.2
Qu      55687 E=     -402.5103642960 steps=  507 RMS= 0.86944E-03 Markov E=    -402.5104199     t=   218827.9
Qu      55688 E=     -402.5103691745 steps=  356 RMS= 0.89450E-03 Markov E=    -402.5103643     t=   218829.0
Qu      55689 E=     -385.9517063868 steps=  627 RMS= 0.98289E-03 Markov E=    -402.5103692     t=   218831.5
Qu      55690 E=     -402.5103788073 steps=  314 RMS= 0.95549E-03 Markov E=    -402.5103692     t=   218832.3
Qu      55691 E=     -402.5103707895 steps=  333 RMS= 0.91699E-03 Markov E=    -402.5103788     t=   218833.3
Qu      55692 E=     -402.6279334983 steps=  724 RMS= 0.90829E-03 Markov E=    -402.5103708     t=   218836.3
Qu      55693 E=     -402.6156204107 steps=  375 RMS= 0.87295E-03 Markov E=    -402.6279335     t=   218837.4
Qu      55694 E=     -384.5675297525 steps=  503 RMS= 0.95832E-03 Markov E=    -402.6156204     t=   218839.2
Qu      55695 E=     -402.6156557151 steps=  425 RMS= 0.85928E-03 Markov E=    -402.6156204     t=   218840.6
Qu      55696 E=     -402.6156055704 steps=  365 RMS= 0.86148E-03 Markov E=    -402.6156557     t=   218841.7
Qu      55697 E=     -402.6156490822 steps=  359 RMS= 0.91251E-03 Markov E=    -402.6156056     t=   218842.7
Qu      55698 E=     -402.6156546518 steps=  587 RMS= 0.97955E-03 Markov E=    -402.6156491     t=   218845.0
WARNING - Quench   55699  did not converge
Qu      55699 E=   919934.3562010195 steps=10000 RMS=  1.3887     Markov E=    -402.6156547     t=   218900.8
Qu      55700 E=     -402.6156458243 steps=  485 RMS= 0.93505E-03 Markov E=    -402.6156547     t=   218902.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      55701 E=     -402.6280494162 steps=  501 RMS= 0.89890E-03 Markov E=    -402.6156458     t=   218904.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55702  did not converge
Qu      55702 E=   417166.7039430477 steps= 7165 RMS= 0.19153E-02 Markov E=    -402.6280494     t=   218944.1
Qu      55703 E=     -407.2987305195 steps=  416 RMS= 0.87853E-03 Markov E=    -402.6280494     t=   218945.4
Qu      55704 E=     -407.2987589180 steps=  387 RMS= 0.94071E-03 Markov E=    -407.2987305     t=   218946.6
Qu      55705 E=     -379.0352384607 steps=  734 RMS= 0.97579E-03 Markov E=    -407.2987589     t=   218949.5
Qu      55706 E=     -402.6156337475 steps=  425 RMS= 0.99241E-03 Markov E=    -407.2987589     t=   218950.9
Qu      55707 E=     -384.3824042338 steps=  898 RMS= 0.99386E-03 Markov E=    -407.2987589     t=   218954.6
Qu      55708 E=     -395.5410197460 steps=  763 RMS= 0.94343E-03 Markov E=    -407.2987589     t=   218957.8
Qu      55709 E=     -391.4799717876 steps=  475 RMS= 0.91911E-03 Markov E=    -407.2987589     t=   218959.4
Qu      55710 E=     -407.2987405020 steps=  400 RMS= 0.96958E-03 Markov E=    -407.2987589     t=   218960.6
Qu      55711 E=     -393.1148015428 steps=  503 RMS= 0.94620E-03 Markov E=    -407.2987405     t=   218962.4
Qu      55712 E=     -394.9982585424 steps=  429 RMS= 0.98161E-03 Markov E=    -407.2987405     t=   218963.7
Qu      55713 E=     -402.6246837945 steps=  645 RMS= 0.81088E-03 Markov E=    -407.2987405     t=   218966.2
Qu      55714 E=     3279.6224674074 steps=  894 RMS= 0.95954E-03 Markov E=    -407.2987405     t=   218970.0
Qu      55715 E=     -402.6192511353 steps=  870 RMS= 0.88851E-03 Markov E=    -407.2987405     t=   218973.7
WARNING - Quench   55716  did not converge
Qu      55716 E=  1014868.2334195690 steps=10000 RMS=  1.1969     Markov E=    -407.2987405     t=   219030.8
Qu      55717 E=     -394.9980899069 steps=  361 RMS= 0.99236E-03 Markov E=    -407.2987405     t=   219031.9
Qu      55718 E=     -402.6156406705 steps=  597 RMS= 0.91098E-03 Markov E=    -407.2987405     t=   219034.1
Qu      55719 E=     -407.2987406305 steps=  416 RMS= 0.98591E-03 Markov E=    -407.2987405     t=   219035.5
Qu      55720 E=     -407.3360762106 steps=  721 RMS= 0.86035E-03 Markov E=    -407.2987406     t=   219038.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55721  did not converge
Qu      55721 E=     -391.3741682027 steps=  973 RMS= 0.52924E-01 Markov E=    -407.3360762     t=   219042.9
Qu      55722 E=     -394.1415158803 steps=  852 RMS= 0.71177E-03 Markov E=    -407.3360762     t=   219046.5
Qu      55723 E=     -391.2925974946 steps= 1066 RMS= 0.93913E-03 Markov E=    -407.3360762     t=   219051.5
Qu      55724 E=     -397.2410540189 steps=  496 RMS= 0.88828E-03 Markov E=    -407.3360762     t=   219053.2
Qu      55725 E=     -407.2987141766 steps=  385 RMS= 0.94991E-03 Markov E=    -407.3360762     t=   219054.4
Qu      55726 E=     -404.4151836966 steps=  451 RMS= 0.96503E-03 Markov E=    -407.2987142     t=   219055.9
Qu      55727 E=     -395.0240167007 steps=  849 RMS= 0.76365E-03 Markov E=    -404.4151837     t=   219059.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55728  did not converge
Qu      55728 E=   418583.7340938156 steps= 8679 RMS= 0.30846E-02 Markov E=    -404.4151837     t=   219107.7
Qu      55729 E=     -390.8668316757 steps=  638 RMS= 0.94316E-03 Markov E=    -404.4151837     t=   219110.2
Qu      55730 E=     -383.9870297560 steps=  684 RMS= 0.86068E-03 Markov E=    -404.4151837     t=   219113.0
Qu      55731 E=     -404.4862823281 steps=  808 RMS= 0.95064E-03 Markov E=    -404.4151837     t=   219116.4
Qu      55732 E=     -395.0212890943 steps=  610 RMS= 0.95684E-03 Markov E=    -404.4862823     t=   219118.8
Qu      55733 E=     -396.3200941740 steps=  541 RMS= 0.98281E-03 Markov E=    -404.4862823     t=   219120.8
WARNING - Quench   55734  did not converge
Qu      55734 E=  1014869.4475396900 steps=10000 RMS= 0.63650E-01 Markov E=    -404.4862823     t=   219177.7
Qu      55735 E=     -396.4313196106 steps=  769 RMS= 0.52667E-03 Markov E=    -404.4862823     t=   219180.9
Qu      55736 E=     -391.5767547928 steps=  443 RMS= 0.98403E-03 Markov E=    -404.4862823     t=   219182.3
Qu      55737 E=     -388.2728978510 steps=  796 RMS= 0.72047E-03 Markov E=    -404.4862823     t=   219185.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55738  did not converge
Qu      55738 E=   407373.2484992507 steps= 5703 RMS= 0.16341E-02 Markov E=    -404.4862823     t=   219217.7
Qu      55739 E=     -395.0212810901 steps=  794 RMS= 0.76551E-03 Markov E=    -404.4862823     t=   219221.1
Qu      55740 E=     -393.6621738094 steps=  731 RMS= 0.63642E-03 Markov E=    -404.4862823     t=   219224.2
Qu      55741 E=     -404.4152186919 steps=  994 RMS= 0.40592E-03 Markov E=    -404.4862823     t=   219228.8
Qu      55742 E=     -404.4151836923 steps=  334 RMS= 0.92890E-03 Markov E=    -404.4152187     t=   219229.7
Qu      55743 E=     -397.0945611661 steps= 1301 RMS= 0.99079E-03 Markov E=    -404.4151837     t=   219235.6
Qu      55744 E=     -395.0212849043 steps=  694 RMS= 0.85310E-03 Markov E=    -404.4151837     t=   219238.4
Qu      55745 E=     -404.4151542995 steps=  326 RMS= 0.95105E-03 Markov E=    -404.4151837     t=   219239.3
Qu      55746 E=     -404.4152049037 steps=  508 RMS= 0.80632E-03 Markov E=    -404.4151543     t=   219241.2
Qu      55747 E=     -396.5537209387 steps=  786 RMS= 0.67408E-03 Markov E=    -404.4152049     t=   219244.4
Qu      55748 E=     -407.2987552680 steps=  684 RMS= 0.99686E-03 Markov E=    -404.4152049     t=   219247.1
Qu      55749 E=     -391.1156316938 steps=  582 RMS= 0.85365E-03 Markov E=    -407.2987553     t=   219249.3
Qu      55750 E=     -400.1723612502 steps=  594 RMS= 0.91318E-03 Markov E=    -407.2987553     t=   219251.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      55751 E=     -394.9980497149 steps=  701 RMS= 0.96709E-03 Markov E=    -407.2987553     t=   219254.4
Qu      55752 E=     -394.1152546503 steps=  667 RMS= 0.82797E-03 Markov E=    -407.2987553     t=   219257.0
Qu      55753 E=     -406.9358152877 steps=  461 RMS= 0.86716E-03 Markov E=    -407.2987553     t=   219258.6
Qu      55754 E=     -397.2989623230 steps=  465 RMS= 0.72784E-03 Markov E=    -406.9358153     t=   219260.1
Qu      55755 E=     -402.6377084766 steps=  611 RMS= 0.95883E-03 Markov E=    -406.9358153     t=   219262.4
Qu      55756 E=     -391.4237143573 steps=  532 RMS= 0.93611E-03 Markov E=    -406.9358153     t=   219264.3
Qu      55757 E=     -396.8116446656 steps=  598 RMS= 0.99390E-03 Markov E=    -406.9358153     t=   219266.6
Qu      55758 E=     -384.0054840619 steps=  897 RMS= 0.99056E-03 Markov E=    -406.9358153     t=   219270.5
Qu      55759 E=     -402.5104261659 steps=  390 RMS= 0.72532E-03 Markov E=    -406.9358153     t=   219271.7
Qu      55760 E=     -403.3419057014 steps=  361 RMS= 0.84141E-03 Markov E=    -406.9358153     t=   219272.7
Qu      55761 E=     -406.9357911299 steps=  398 RMS= 0.80844E-03 Markov E=    -406.9358153     t=   219273.9
Qu      55762 E=     -396.8116177918 steps=  604 RMS= 0.98808E-03 Markov E=    -406.9357911     t=   219276.3
Qu      55763 E=     -406.9358613668 steps=  472 RMS= 0.96434E-03 Markov E=    -406.9357911     t=   219277.8
Qu      55764 E=     -396.7548731911 steps=  492 RMS= 0.88354E-03 Markov E=    -406.9358614     t=   219279.5
Qu      55765 E=     -387.9513975411 steps=  746 RMS= 0.86970E-03 Markov E=    -406.9358614     t=   219282.6
Qu      55766 E=     -395.5936947060 steps=  776 RMS= 0.82582E-03 Markov E=    -406.9358614     t=   219285.8
Qu      55767 E=     -391.3197646706 steps=  760 RMS= 0.88289E-03 Markov E=    -406.9358614     t=   219289.0
Qu      55768 E=     -387.2893405899 steps=  922 RMS= 0.96128E-03 Markov E=    -406.9358614     t=   219292.8
Qu      55769 E=     -402.5103707191 steps=  398 RMS= 0.77627E-03 Markov E=    -406.9358614     t=   219294.1
Qu      55770 E=     -406.9358167952 steps=  373 RMS= 0.98233E-03 Markov E=    -406.9358614     t=   219295.2
Qu      55771 E=     -397.9176489713 steps=  518 RMS= 0.68824E-03 Markov E=    -406.9358168     t=   219297.0
Qu      55772 E=     -406.9358149645 steps=  370 RMS= 0.95533E-03 Markov E=    -406.9358168     t=   219298.1
Qu      55773 E=     -393.7385433148 steps=  581 RMS= 0.78716E-03 Markov E=    -406.9358150     t=   219300.3
WARNING - Quench   55774  did not converge
Qu      55774 E=  1063723.4020798360 steps=10000 RMS=  1.0567     Markov E=    -406.9358150     t=   219357.3
Qu      55775 E=     -384.0565737343 steps=  974 RMS= 0.80606E-03 Markov E=    -406.9358150     t=   219361.6
Qu      55776 E=     -395.9908632609 steps=  581 RMS= 0.83764E-03 Markov E=    -406.9358150     t=   219363.8
Qu      55777 E=     -383.5580336458 steps=  482 RMS= 0.99759E-03 Markov E=    -406.9358150     t=   219365.4
Qu      55778 E=     -406.9358119413 steps=  660 RMS= 0.72641E-03 Markov E=    -406.9358150     t=   219368.1
Qu      55779 E=     -402.5104265912 steps=  516 RMS= 0.93961E-03 Markov E=    -406.9358119     t=   219370.0
Qu      55780 E=     -402.5391825444 steps=  899 RMS= 0.99435E-03 Markov E=    -406.9358119     t=   219374.0
Qu      55781 E=     -407.2987579174 steps=  413 RMS= 0.97625E-03 Markov E=    -406.9358119     t=   219375.3
Qu      55782 E=     -390.5601904618 steps=  618 RMS= 0.58745E-03 Markov E=    -407.2987579     t=   219377.7
Qu      55783 E=     -407.2987559307 steps=  346 RMS= 0.80638E-03 Markov E=    -407.2987579     t=   219378.7
Qu      55784 E=     -392.5572529718 steps=  583 RMS= 0.94952E-03 Markov E=    -407.2987559     t=   219380.9
Qu      55785 E=     -407.2987629779 steps=  507 RMS= 0.97679E-03 Markov E=    -407.2987559     t=   219382.8
Qu      55786 E=     -379.7073082049 steps= 1056 RMS= 0.79914E-03 Markov E=    -407.2987630     t=   219387.6
Qu      55787 E=     -406.9358119328 steps=  859 RMS= 0.79664E-03 Markov E=    -407.2987630     t=   219391.4
Qu      55788 E=     -394.5405869173 steps=  929 RMS= 0.61618E-03 Markov E=    -406.9358119     t=   219395.5
Qu      55789 E=     -406.9358168054 steps=  366 RMS= 0.90029E-03 Markov E=    -406.9358119     t=   219396.6
Qu      55790 E=     -402.5829370329 steps=  703 RMS= 0.96385E-03 Markov E=    -406.9358168     t=   219399.3
Qu      55791 E=     -396.8116325438 steps=  596 RMS= 0.87173E-03 Markov E=    -406.9358168     t=   219401.6
Qu      55792 E=     -406.9358068802 steps=  361 RMS= 0.88544E-03 Markov E=    -406.9358168     t=   219402.6
Qu      55793 E=     -380.7887464347 steps=  810 RMS= 0.92539E-03 Markov E=    -406.9358069     t=   219406.1
Qu      55794 E=     -402.5104263639 steps=  506 RMS= 0.94228E-03 Markov E=    -406.9358069     t=   219407.8
Qu      55795 E=     -406.9357809775 steps=  351 RMS= 0.95083E-03 Markov E=    -406.9358069     t=   219408.8
Qu      55796 E=     -386.4693877264 steps=  743 RMS= 0.83760E-03 Markov E=    -406.9357810     t=   219412.0
Qu      55797 E=     -402.6158160176 steps=  509 RMS= 0.96184E-03 Markov E=    -406.9357810     t=   219413.8
Qu      55798 E=     -388.5727000169 steps=  689 RMS= 0.80614E-03 Markov E=    -406.9357810     t=   219416.6
Qu      55799 E=     -406.9358236007 steps=  510 RMS= 0.93345E-03 Markov E=    -406.9357810     t=   219418.4
Qu      55800 E=     -392.5674989386 steps=  695 RMS= 0.74101E-03 Markov E=    -406.9358236     t=   219421.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
WARNING - Quench   55801  did not converge
Qu      55801 E=   966950.9312518854 steps=10000 RMS=  25.994     Markov E=    -406.9358236     t=   219477.9
Qu      55802 E=     -402.5104211457 steps=  497 RMS= 0.88066E-03 Markov E=    -406.9358236     t=   219479.6
Qu      55803 E=     -402.5104000876 steps=  413 RMS= 0.94978E-03 Markov E=    -406.9358236     t=   219480.9
Qu      55804 E=     -384.6535168115 steps=  532 RMS= 0.95619E-03 Markov E=    -406.9358236     t=   219482.7
Qu      55805 E=     -388.5921119039 steps=  752 RMS= 0.91899E-03 Markov E=    -406.9358236     t=   219485.9
Qu      55806 E=     -390.2021811449 steps=  516 RMS= 0.75506E-03 Markov E=    -406.9358236     t=   219487.7
Qu      55807 E=     -402.5104211959 steps=  855 RMS= 0.93008E-03 Markov E=    -406.9358236     t=   219491.5
Qu      55808 E=     -406.9357838896 steps=  518 RMS= 0.99827E-03 Markov E=    -406.9358236     t=   219493.3
Qu      55809 E=     -399.1411431463 steps=  397 RMS= 0.99517E-03 Markov E=    -406.9357839     t=   219494.5
Qu      55810 E=     -400.0932504136 steps=  501 RMS= 0.73001E-03 Markov E=    -406.9357839     t=   219496.3
Qu      55811 E=     -406.9358108033 steps=  409 RMS= 0.94466E-03 Markov E=    -406.9357839     t=   219497.6
Qu      55812 E=     -396.8116264461 steps=  463 RMS= 0.90006E-03 Markov E=    -406.9358108     t=   219499.1
Qu      55813 E=     -406.9357816031 steps=  439 RMS= 0.99375E-03 Markov E=    -406.9358108     t=   219500.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55814  did not converge
Qu      55814 E=   919925.7334313050 steps= 8805 RMS= 0.16144E-01 Markov E=    -406.9357816     t=   219551.0
Qu      55815 E=     -402.5104017220 steps=  407 RMS= 0.97441E-03 Markov E=    -406.9357816     t=   219552.3
Qu      55816 E=     -406.9358224015 steps=  443 RMS= 0.63001E-03 Markov E=    -406.9357816     t=   219553.8
Qu      55817 E=     -402.5132357583 steps=  381 RMS= 0.94749E-03 Markov E=    -406.9358224     t=   219554.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55818  did not converge
Qu      55818 E=   414865.5245713848 steps= 7353 RMS= 0.28586E-02 Markov E=    -406.9358224     t=   219596.9
Qu      55819 E=     -402.5104130497 steps=  365 RMS= 0.71527E-03 Markov E=    -406.9358224     t=   219598.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55820  did not converge
Qu      55820 E=   418585.7495379256 steps= 5001 RMS= 0.40242E-02 Markov E=    -406.9358224     t=   219625.6
Qu      55821 E=     -406.9358149641 steps=  304 RMS= 0.95618E-03 Markov E=    -406.9358224     t=   219626.4
Qu      55822 E=     4462.0793274900 steps=  790 RMS= 0.78241E-03 Markov E=    -406.9358150     t=   219629.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55823  did not converge
Qu      55823 E=     -394.1661907460 steps=  996 RMS= 0.57692     Markov E=    -406.9358150     t=   219634.1
Qu      55824 E=     -402.5104200719 steps=  481 RMS= 0.98834E-03 Markov E=    -406.9358150     t=   219635.7
Qu      55825 E=     -402.5104105451 steps=  462 RMS= 0.85371E-03 Markov E=    -406.9358150     t=   219637.2
Qu      55826 E=     -402.5104167793 steps=  425 RMS= 0.84914E-03 Markov E=    -406.9358150     t=   219638.6
Qu      55827 E=     -397.4713198863 steps=  666 RMS= 0.82040E-03 Markov E=    -406.9358150     t=   219641.3
Qu      55828 E=     -406.9358039680 steps=  642 RMS= 0.96995E-03 Markov E=    -406.9358150     t=   219643.8
Qu      55829 E=     -400.0932351857 steps=  682 RMS= 0.97765E-03 Markov E=    -406.9358040     t=   219646.6
Qu      55830 E=     -402.5104138141 steps=  424 RMS= 0.96788E-03 Markov E=    -406.9358040     t=   219648.0
Qu      55831 E=     -406.9357987668 steps=  354 RMS= 0.90046E-03 Markov E=    -406.9358040     t=   219649.0
Qu      55832 E=     -406.9358192125 steps=  384 RMS= 0.94195E-03 Markov E=    -406.9357988     t=   219650.2
Qu      55833 E=     -400.7894766475 steps=  562 RMS= 0.92821E-03 Markov E=    -406.9358192     t=   219652.3
Qu      55834 E=     -402.5103762284 steps=  405 RMS= 0.96546E-03 Markov E=    -406.9358192     t=   219653.5
Qu      55835 E=     -406.9358146048 steps=  391 RMS= 0.78123E-03 Markov E=    -406.9358192     t=   219654.8
Qu      55836 E=     -405.9039480838 steps=  519 RMS= 0.97868E-03 Markov E=    -406.9358146     t=   219656.6
Qu      55837 E=     -377.0188009211 steps=  887 RMS= 0.84488E-03 Markov E=    -406.9358146     t=   219660.6
Qu      55838 E=     -393.7384326332 steps=  738 RMS= 0.93066E-03 Markov E=    -406.9358146     t=   219663.7
Qu      55839 E=     -406.9358207906 steps= 1174 RMS= 0.86309E-03 Markov E=    -406.9358146     t=   219669.1
Qu      55840 E=     -393.7057390355 steps=  864 RMS= 0.87162E-03 Markov E=    -406.9358208     t=   219672.9
Qu      55841 E=     -406.9357990799 steps=  434 RMS= 0.98834E-03 Markov E=    -406.9358208     t=   219674.2
Qu      55842 E=     -402.5103984112 steps=  411 RMS= 0.88767E-03 Markov E=    -406.9357991     t=   219675.5
Qu      55843 E=     -386.8294485737 steps=  933 RMS= 0.98624E-03 Markov E=    -406.9357991     t=   219679.4
Qu      55844 E=     -380.3597287815 steps=  538 RMS= 0.93154E-03 Markov E=    -406.9357991     t=   219681.4
Qu      55845 E=     -406.9358018343 steps=  470 RMS= 0.95085E-03 Markov E=    -406.9357991     t=   219683.0
Qu      55846 E=     -406.9358128268 steps=  378 RMS= 0.91809E-03 Markov E=    -406.9358018     t=   219684.2
Qu      55847 E=     -405.9039348262 steps=  353 RMS= 0.94375E-03 Markov E=    -406.9358128     t=   219685.2
Qu      55848 E=     -405.9477089223 steps=  522 RMS= 0.92100E-03 Markov E=    -406.9358128     t=   219687.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55849  did not converge
Qu      55849 E=     -407.3257824997 steps=  991 RMS= 0.40699E-02 Markov E=    -406.9358128     t=   219691.7
Qu      55850 E=     -402.6155936485 steps=  400 RMS= 0.91500E-03 Markov E=    -407.3257825     t=   219692.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      55851 E=     -388.2317009449 steps=  591 RMS= 0.98726E-03 Markov E=    -407.3257825     t=   219695.2
Qu      55852 E=     -407.2987491553 steps=  347 RMS= 0.90774E-03 Markov E=    -407.3257825     t=   219696.2
Qu      55853 E=     -402.6156416957 steps=  455 RMS= 0.98279E-03 Markov E=    -407.2987492     t=   219697.7
WARNING - Quench   55854  did not converge
Qu      55854 E=  1644853.8821158370 steps=10000 RMS= 0.25324     Markov E=    -407.2987492     t=   219754.0
Qu      55855 E=     -390.1815860897 steps=  560 RMS= 0.88903E-03 Markov E=    -407.2987492     t=   219756.0
Qu      55856 E=     -392.9350081792 steps=  681 RMS= 0.80257E-03 Markov E=    -407.2987492     t=   219758.8
Qu      55857 E=     -407.1153990875 steps=  500 RMS= 0.98237E-03 Markov E=    -407.2987492     t=   219760.5
Qu      55858 E=     -405.9039588621 steps=  438 RMS= 0.79585E-03 Markov E=    -407.1153991     t=   219762.0
Qu      55859 E=     -381.7104667908 steps=  988 RMS= 0.61798E-03 Markov E=    -407.1153991     t=   219766.2
Qu      55860 E=     -402.5784247044 steps=  723 RMS= 0.95043E-03 Markov E=    -407.1153991     t=   219769.2
Qu      55861 E=     -379.0501281144 steps=  679 RMS= 0.91828E-03 Markov E=    -407.1153991     t=   219771.8
Qu      55862 E=     -400.1348163922 steps=  441 RMS= 0.88589E-03 Markov E=    -407.1153991     t=   219773.3
Qu      55863 E=     -407.2987514564 steps=  364 RMS= 0.70896E-03 Markov E=    -407.1153991     t=   219774.3
Qu      55864 E=     -371.3025868199 steps=  841 RMS= 0.85190E-03 Markov E=    -407.2987515     t=   219777.9
Qu      55865 E=     -394.9048201067 steps=  377 RMS= 0.89994E-03 Markov E=    -407.2987515     t=   219779.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55866  did not converge
Qu      55866 E=     -407.2978190003 steps=  992 RMS= 0.55481E-02 Markov E=    -407.2987515     t=   219783.5
Qu      55867 E=     -402.6156389974 steps=  521 RMS= 0.94098E-03 Markov E=    -407.2978190     t=   219785.4
Qu      55868 E=     -407.2987323032 steps=  351 RMS= 0.95046E-03 Markov E=    -407.2978190     t=   219786.3
Qu      55869 E=     -395.5088820141 steps=  744 RMS= 0.74351E-03 Markov E=    -407.2987323     t=   219789.3
Qu      55870 E=     -394.7637844969 steps=  379 RMS= 0.95203E-03 Markov E=    -407.2987323     t=   219790.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55871  did not converge
Qu      55871 E=   407360.9825722540 steps= 6808 RMS= 0.41806E-02 Markov E=    -407.2987323     t=   219828.2
Qu      55872 E=     -407.2987646454 steps=  570 RMS= 0.98451E-03 Markov E=    -407.2987323     t=   219830.3
Qu      55873 E=   418580.4912317051 steps= 7535 RMS= 0.98774E-03 Markov E=    -407.2987646     t=   219872.4
Qu      55874 E=     -382.2692275119 steps=  672 RMS= 0.85265E-03 Markov E=    -407.2987646     t=   219875.1
Qu      55875 E=     -407.2987623989 steps=  345 RMS= 0.72357E-03 Markov E=    -407.2987646     t=   219876.1
Qu      55876 E=     -407.2987176873 steps=  516 RMS= 0.93237E-03 Markov E=    -407.2987624     t=   219878.0
Qu      55877 E=     -405.1328478216 steps=  461 RMS= 0.99178E-03 Markov E=    -407.2987177     t=   219879.5
Qu      55878 E=     -407.2987567230 steps=  377 RMS= 0.94939E-03 Markov E=    -407.2987177     t=   219880.6
Qu      55879 E=     -402.6156426531 steps=  434 RMS= 0.90210E-03 Markov E=    -407.2987567     t=   219882.1
Qu      55880 E=     -388.1376617927 steps=  693 RMS= 0.77827E-03 Markov E=    -407.2987567     t=   219884.9
Qu      55881 E=     -402.6156528361 steps=  683 RMS= 0.95658E-03 Markov E=    -407.2987567     t=   219887.7
Qu      55882 E=     -393.2916279389 steps=  476 RMS= 0.91601E-03 Markov E=    -407.2987567     t=   219889.3
Qu      55883 E=     -402.6156436100 steps=  417 RMS= 0.69058E-03 Markov E=    -407.2987567     t=   219890.6
Qu      55884 E=     -392.0690338171 steps=  716 RMS= 0.76528E-03 Markov E=    -407.2987567     t=   219893.5
Qu      55885 E=     -402.6156593362 steps=  506 RMS= 0.94410E-03 Markov E=    -407.2987567     t=   219895.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55886  did not converge
Qu      55886 E=   418580.4913718419 steps= 6427 RMS= 0.38847E-02 Markov E=    -407.2987567     t=   219931.2
Qu      55887 E=     -402.6156410557 steps=  363 RMS= 0.92081E-03 Markov E=    -407.2987567     t=   219932.3
Qu      55888 E=     -399.9922787200 steps=  395 RMS= 0.66516E-03 Markov E=    -407.2987567     t=   219933.5
Qu      55889 E=     -402.6156534045 steps=  599 RMS= 0.82852E-03 Markov E=    -407.2987567     t=   219935.7
Qu      55890 E=     -407.3192130083 steps=  642 RMS= 0.81264E-03 Markov E=    -407.2987567     t=   219938.2
Qu      55891 E=     -402.6156475123 steps=  411 RMS= 0.82814E-03 Markov E=    -407.3192130     t=   219939.4
Qu      55892 E=     -388.5751436975 steps=  866 RMS= 0.88807E-03 Markov E=    -407.3192130     t=   219943.1
Qu      55893 E=     -407.2987490394 steps=  404 RMS= 0.93859E-03 Markov E=    -407.3192130     t=   219944.3
Qu      55894 E=     -407.2988082295 steps=  494 RMS= 0.97930E-03 Markov E=    -407.2987490     t=   219946.0
Qu      55895 E=     -389.8119999152 steps=  702 RMS= 0.90425E-03 Markov E=    -407.2988082     t=   219948.7
Qu      55896 E=     -391.0528322915 steps=  534 RMS= 0.90914E-03 Markov E=    -407.2988082     t=   219950.6
Qu      55897 E=     -394.9981125142 steps=  484 RMS= 0.82077E-03 Markov E=    -407.2988082     t=   219952.2
Qu      55898 E=     -407.2987658666 steps=  802 RMS= 0.88905E-03 Markov E=    -407.2988082     t=   219955.5
Qu      55899 E=     -407.2987773562 steps=  724 RMS= 0.71489E-03 Markov E=    -407.2987659     t=   219958.4
Qu      55900 E=     -390.2213590881 steps=  659 RMS= 0.94787E-03 Markov E=    -407.2987774     t=   219960.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      55901 E=     -387.6918241718 steps=  380 RMS= 0.93753E-03 Markov E=    -407.2987774     t=   219962.1
Qu      55902 E=     -407.2987571124 steps=  293 RMS= 0.73637E-03 Markov E=    -407.2987774     t=   219962.9
Qu      55903 E=     -383.5256368214 steps=  593 RMS= 0.97857E-03 Markov E=    -407.2987571     t=   219965.1
Qu      55904 E=     -384.9850975920 steps=  803 RMS= 0.92326E-03 Markov E=    -407.2987571     t=   219968.4
Qu      55905 E=     -392.9395909334 steps=  481 RMS= 0.69467E-03 Markov E=    -407.2987571     t=   219970.0
Qu      55906 E=     -402.6156487167 steps=  382 RMS= 0.95863E-03 Markov E=    -407.2987571     t=   219971.1
Qu      55907 E=     -390.7379428787 steps=  744 RMS= 0.77465E-03 Markov E=    -407.2987571     t=   219974.1
Qu      55908 E=     -399.7961934582 steps=  411 RMS= 0.95230E-03 Markov E=    -407.2987571     t=   219975.3
Qu      55909 E=     -407.2987628355 steps=  427 RMS= 0.91016E-03 Markov E=    -407.2987571     t=   219976.7
Qu      55910 E=     -407.2987581036 steps=  356 RMS= 0.96719E-03 Markov E=    -407.2987628     t=   219977.7
Qu      55911 E=     -402.6156613348 steps=  440 RMS= 0.98872E-03 Markov E=    -407.2987581     t=   219979.1
Qu      55912 E=     -402.6156245558 steps=  405 RMS= 0.99310E-03 Markov E=    -407.2987581     t=   219980.4
Qu      55913 E=     -404.4151977329 steps=  426 RMS= 0.88596E-03 Markov E=    -407.2987581     t=   219981.7
Qu      55914 E=     -402.6156335577 steps=  421 RMS= 0.83200E-03 Markov E=    -407.2987581     t=   219983.0
Qu      55915 E=     -407.2987294534 steps=  334 RMS= 0.99130E-03 Markov E=    -407.2987581     t=   219984.0
Qu      55916 E=     -407.2987404602 steps=  338 RMS= 0.96247E-03 Markov E=    -407.2987295     t=   219984.9
Qu      55917 E=     -402.6156043435 steps=  390 RMS= 0.97572E-03 Markov E=    -407.2987405     t=   219986.1
Qu      55918 E=     -391.2739450975 steps=  532 RMS= 0.88170E-03 Markov E=    -407.2987405     t=   219988.1
Qu      55919 E=     -402.6156634917 steps=  478 RMS= 0.79771E-03 Markov E=    -407.2987405     t=   219989.7
Qu      55920 E=     -399.9922464213 steps=  449 RMS= 0.99973E-03 Markov E=    -407.2987405     t=   219991.2
Qu      55921 E=     -394.0986831107 steps=  696 RMS= 0.73886E-03 Markov E=    -407.2987405     t=   219994.0
Qu      55922 E=     -407.3154771129 steps=  727 RMS= 0.68340E-03 Markov E=    -407.2987405     t=   219997.0
Qu      55923 E=     -402.6156532785 steps=  396 RMS= 0.86142E-03 Markov E=    -407.3154771     t=   219998.2
Qu      55924 E=     -388.2317084166 steps=  594 RMS= 0.98920E-03 Markov E=    -407.3154771     t=   220000.5
Qu      55925 E=     -402.5619778632 steps=  839 RMS= 0.80698E-03 Markov E=    -407.3154771     t=   220004.1
Qu      55926 E=     -407.2987324589 steps=  346 RMS= 0.87446E-03 Markov E=    -407.3154771     t=   220005.1
Qu      55927 E=     -407.2987012583 steps=  313 RMS= 0.97115E-03 Markov E=    -407.2987325     t=   220006.0
Qu      55928 E=     -374.1768995806 steps=  629 RMS= 0.99856E-03 Markov E=    -407.2987013     t=   220008.4
Qu      55929 E=     -391.3909879591 steps=  799 RMS= 0.77472E-03 Markov E=    -407.2987013     t=   220011.8
Qu      55930 E=     -407.2987915251 steps=  735 RMS= 0.76956E-03 Markov E=    -407.2987013     t=   220014.9
Qu      55931 E=     -402.6154878741 steps=  529 RMS= 0.96484E-03 Markov E=    -407.2987915     t=   220016.8
Qu      55932 E=     -391.5043290425 steps=  731 RMS= 0.93884E-03 Markov E=    -407.2987915     t=   220019.9
Qu      55933 E=     -389.0784469823 steps=  638 RMS= 0.82900E-03 Markov E=    -407.2987915     t=   220022.4
Qu      55934 E=     -380.9244436100 steps=  656 RMS= 0.85011E-03 Markov E=    -407.2987915     t=   220025.0
WARNING - Quench   55935  did not converge
Qu      55935 E=   919925.0680341588 steps=10000 RMS=  1.6411     Markov E=    -407.2987915     t=   220081.7
Qu      55936 E=     -402.6156486528 steps=  426 RMS= 0.95057E-03 Markov E=    -407.2987915     t=   220083.0
Qu      55937 E=     -394.4236023355 steps=  413 RMS= 0.89651E-03 Markov E=    -407.2987915     t=   220084.3
Qu      55938 E=     -407.2987581382 steps=  417 RMS= 0.90084E-03 Markov E=    -407.2987915     t=   220085.6
Qu      55939 E=     -402.6158767648 steps=  706 RMS= 0.81695E-03 Markov E=    -407.2987581     t=   220088.4
Qu      55940 E=     -402.6156415967 steps=  448 RMS= 0.86301E-03 Markov E=    -407.2987581     t=   220089.9
Qu      55941 E=     -407.2987597968 steps=  388 RMS= 0.67553E-03 Markov E=    -407.2987581     t=   220091.0
Qu      55942 E=     -397.8858778205 steps=  417 RMS= 0.79359E-03 Markov E=    -407.2987598     t=   220092.3
Qu      55943 E=     -402.6156424949 steps=  452 RMS= 0.93692E-03 Markov E=    -407.2987598     t=   220093.8
Qu      55944 E=     -407.2987289184 steps=  325 RMS= 0.89797E-03 Markov E=    -407.2987598     t=   220094.7
Qu      55945 E=     -407.2987514029 steps=  345 RMS= 0.91852E-03 Markov E=    -407.2987289     t=   220095.7
Qu      55946 E=     -407.2987591646 steps=  474 RMS= 0.98821E-03 Markov E=    -407.2987514     t=   220097.4
Qu      55947 E=     -407.2987598454 steps=  409 RMS= 0.97645E-03 Markov E=    -407.2987592     t=   220098.6
Qu      55948 E=     2525.7256091248 steps=  896 RMS= 0.95266E-03 Markov E=    -407.2987598     t=   220102.4
Qu      55949 E=     -407.2987435657 steps=  319 RMS= 0.89708E-03 Markov E=    -407.2987598     t=   220103.3
Qu      55950 E=     -402.6156576921 steps=  530 RMS= 0.62339E-03 Markov E=    -407.2987436     t=   220105.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      55951 E=     -391.5042864559 steps=  785 RMS= 0.91025E-03 Markov E=    -407.2987436     t=   220108.5
Qu      55952 E=     3265.4860744290 steps=  496 RMS= 0.78954E-03 Markov E=    -407.2987436     t=   220110.2
Qu      55953 E=     -391.9978371168 steps=  651 RMS= 0.95735E-03 Markov E=    -407.2987436     t=   220112.8
Qu      55954 E=     -394.9048133411 steps=  461 RMS= 0.87872E-03 Markov E=    -407.2987436     t=   220114.4
Qu      55955 E=     -407.2987288078 steps=  334 RMS= 0.77477E-03 Markov E=    -407.2987436     t=   220115.3
Qu      55956 E=     -386.4966079122 steps=  651 RMS= 0.87963E-03 Markov E=    -407.2987288     t=   220117.9
Qu      55957 E=     -401.7136095544 steps=  605 RMS= 0.93935E-03 Markov E=    -407.2987288     t=   220120.2
Qu      55958 E=     -407.2987171684 steps=  299 RMS= 0.93222E-03 Markov E=    -407.2987288     t=   220121.0
Qu      55959 E=     -402.6156598156 steps=  403 RMS= 0.81968E-03 Markov E=    -407.2987172     t=   220122.3
Qu      55960 E=     -407.2987481191 steps=  394 RMS= 0.83101E-03 Markov E=    -407.2987172     t=   220123.5
Qu      55961 E=     -407.3227585508 steps=  798 RMS= 0.72686E-03 Markov E=    -407.2987481     t=   220126.9
Qu      55962 E=     -405.1035255818 steps=  340 RMS= 0.99860E-03 Markov E=    -407.3227586     t=   220127.9
Qu      55963 E=     -402.6156440004 steps=  481 RMS= 0.88485E-03 Markov E=    -407.3227586     t=   220129.6
Qu      55964 E=     -407.2987416427 steps=  367 RMS= 0.77307E-03 Markov E=    -407.3227586     t=   220130.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   55965  did not converge
Qu      55965 E=   407366.9283864005 steps= 6593 RMS= 0.46564E-02 Markov E=    -407.2987416     t=   220168.3
Qu      55966 E=     -402.6156432473 steps=  587 RMS= 0.93079E-03 Markov E=    -407.2987416     t=   220170.5
Qu      55967 E=     -392.5572668267 steps=  630 RMS= 0.97080E-03 Markov E=    -407.2987416     t=   220172.9
Qu      55968 E=     -407.2988059969 steps=  661 RMS= 0.80247E-03 Markov E=    -407.2987416     t=   220175.6
Qu      55969 E=     -407.2987465337 steps=  382 RMS= 0.85098E-03 Markov E=    -407.2988060     t=   220176.7
Qu      55970 E=     -402.6156144181 steps=  438 RMS= 0.98484E-03 Markov E=    -407.2987465     t=   220178.1
Qu      55971 E=     -407.2987590892 steps=  348 RMS= 0.74820E-03 Markov E=    -407.2987465     t=   220179.1
Qu      55972 E=     -386.9382234178 steps=  705 RMS= 0.98061E-03 Markov E=    -407.2987591     t=   220182.0
Qu      55973 E=     -407.2987572829 steps=  391 RMS= 0.84328E-03 Markov E=    -407.2987591     t=   220183.2
Qu      55974 E=     -402.6156415258 steps=  744 RMS= 0.75573E-03 Markov E=    -407.2987573     t=   220186.3
Qu      55975 E=     -407.2987484119 steps=  438 RMS= 0.98375E-03 Markov E=    -407.2987573     t=   220187.7
Qu      55976 E=     -407.2987638114 steps=  478 RMS= 0.98391E-03 Markov E=    -407.2987484     t=   220189.3
Qu      55977 E=     -385.1488368998 steps= 1111 RMS= 0.85573E-03 Markov E=    -407.2987638     t=   220194.4
Qu      55978 E=     -402.6154217464 steps=  655 RMS= 0.99379E-03 Markov E=    -407.2987638     t=   220197.0
Qu      55979 E=     -407.2987507614 steps=  404 RMS= 0.90968E-03 Markov E=    -407.2987638     t=   220198.2
Qu      55980 E=     -402.6491277889 steps=  635 RMS= 0.81225E-03 Markov E=    -407.2987508     t=   220200.7
Qu      55981 E=     -393.1983415372 steps=  948 RMS= 0.90042E-03 Markov E=    -407.2987508     t=   220204.9
Qu      55982 E=     -394.9982761602 steps=  591 RMS= 0.84910E-03 Markov E=    -407.2987508     t=   220207.2
Qu      55983 E=     -398.8395020197 steps=  857 RMS= 0.94002E-03 Markov E=    -407.2987508     t=   220210.9
Qu      55984 E=     -402.6156366147 steps=  480 RMS= 0.87677E-03 Markov E=    -407.2987508     t=   220212.6
Qu      55985 E=     -407.2987658746 steps=  717 RMS= 0.72002E-03 Markov E=    -407.2987508     t=   220215.6
Qu      55986 E=     -402.6156325376 steps=  417 RMS= 0.82303E-03 Markov E=    -407.2987659     t=   220216.9
Qu      55987 E=     -392.9350532817 steps=  439 RMS= 0.99278E-03 Markov E=    -407.2987659     t=   220218.4
Qu      55988 E=     -407.2987442503 steps=  401 RMS= 0.82572E-03 Markov E=    -407.2987659     t=   220219.6
Qu      55989 E=     -407.2987290650 steps=  290 RMS= 0.88373E-03 Markov E=    -407.2987443     t=   220220.4
Qu      55990 E=     -402.6423142362 steps=  475 RMS= 0.81544E-03 Markov E=    -407.2987291     t=   220222.0
Qu      55991 E=     -402.6156248998 steps=  295 RMS= 0.87280E-03 Markov E=    -402.6423142     t=   220222.8
Qu      55992 E=     -402.6156227606 steps=  344 RMS= 0.74243E-03 Markov E=    -402.6156249     t=   220223.8
Qu      55993 E=     2929.6693888844 steps=  705 RMS= 0.93526E-03 Markov E=    -402.6156228     t=   220226.7
Qu      55994 E=     -391.7848388294 steps=  511 RMS= 0.95261E-03 Markov E=    -402.6156228     t=   220228.5
Qu      55995 E=     -397.8858377846 steps=  331 RMS= 0.96130E-03 Markov E=    -402.6156228     t=   220229.4
Qu      55996 E=     -402.6156339061 steps=  430 RMS= 0.81001E-03 Markov E=    -402.6156228     t=   220230.8
WARNING - Quench   55997  did not converge
Qu      55997 E=   943191.1526491804 steps=10000 RMS=  9.8846     Markov E=    -402.6156339     t=   220287.9
Qu      55998 E=     -402.6156186968 steps=  330 RMS= 0.74681E-03 Markov E=    -402.6156339     t=   220288.9
Qu      55999 E=     -393.2415937347 steps=  540 RMS= 0.66736E-03 Markov E=    -402.6156187     t=   220290.8
Qu      56000 E=     -406.9358232597 steps=  454 RMS= 0.73267E-03 Markov E=    -402.6156187     t=   220292.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      56001 E=     -384.4654986701 steps=  808 RMS= 0.98018E-03 Markov E=    -406.9358233     t=   220295.7
Qu      56002 E=     -406.9357945975 steps=  266 RMS= 0.71390E-03 Markov E=    -406.9358233     t=   220296.4
Qu      56003 E=     -406.9357886101 steps=  446 RMS= 0.98342E-03 Markov E=    -406.9357946     t=   220297.9
Qu      56004 E=     -402.5104121495 steps=  445 RMS= 0.95727E-03 Markov E=    -406.9357886     t=   220299.3
Qu      56005 E=     -402.6158226544 steps=  633 RMS= 0.94241E-03 Markov E=    -406.9357886     t=   220301.7
Qu      56006 E=     -402.5104211454 steps=  461 RMS= 0.83549E-03 Markov E=    -406.9357886     t=   220303.2
Qu      56007 E=     -402.5103938521 steps=  421 RMS= 0.85086E-03 Markov E=    -406.9357886     t=   220304.5
Qu      56008 E=     -402.5104022571 steps=  687 RMS= 0.88647E-03 Markov E=    -406.9357886     t=   220307.3
Qu      56009 E=     -402.6153908294 steps=  615 RMS= 0.88503E-03 Markov E=    -406.9357886     t=   220309.6
Qu      56010 E=     -400.0932492918 steps=  515 RMS= 0.89409E-03 Markov E=    -406.9357886     t=   220311.4
Qu      56011 E=     -395.9988569246 steps=  635 RMS= 0.82436E-03 Markov E=    -400.0932493     t=   220313.8
Qu      56012 E=     -394.2165706848 steps=  876 RMS= 0.91675E-03 Markov E=    -400.0932493     t=   220317.5
Qu      56013 E=     -388.3543184608 steps=  708 RMS= 0.79219E-03 Markov E=    -400.0932493     t=   220320.2
Qu      56014 E=     -400.0932382685 steps=  334 RMS= 0.96906E-03 Markov E=    -400.0932493     t=   220321.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56015  did not converge
Qu      56015 E=   407377.7829846714 steps= 5442 RMS= 0.60655E-02 Markov E=    -400.0932383     t=   220351.1
WARNING - Quench   56016  did not converge
Qu      56016 E=   919926.9384066350 steps=10000 RMS= 0.68256     Markov E=    -400.0932383     t=   220405.3
Qu      56017 E=     -406.9358255908 steps=  784 RMS= 0.88405E-03 Markov E=    -400.0932383     t=   220408.5
Qu      56018 E=     -406.9358018342 steps=  369 RMS= 0.84599E-03 Markov E=    -406.9358256     t=   220409.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56019  did not converge
Qu      56019 E=   407367.0302045973 steps= 6312 RMS= 0.61201E-02 Markov E=    -406.9358018     t=   220443.9
Qu      56020 E=     -402.4955686866 steps=  714 RMS= 0.74239E-03 Markov E=    -406.9358018     t=   220446.7
Qu      56021 E=     -404.8271368351 steps=  370 RMS= 0.81547E-03 Markov E=    -406.9358018     t=   220447.8
Qu      56022 E=     -406.9357972929 steps=  367 RMS= 0.96077E-03 Markov E=    -406.9358018     t=   220448.9
Qu      56023 E=     -407.2987207346 steps=  415 RMS= 0.99083E-03 Markov E=    -406.9357973     t=   220450.1
Qu      56024 E=     -375.4118851999 steps=  539 RMS= 0.87475E-03 Markov E=    -407.2987207     t=   220452.1
Qu      56025 E=     -398.4844929991 steps=  634 RMS= 0.90349E-03 Markov E=    -407.2987207     t=   220454.5
Qu      56026 E=     -407.2987477991 steps=  325 RMS= 0.85299E-03 Markov E=    -407.2987207     t=   220455.4
Qu      56027 E=     -402.6298080415 steps=  729 RMS= 0.63896E-03 Markov E=    -407.2987478     t=   220458.3
Qu      56028 E=     -402.6446272111 steps=  673 RMS= 0.71667E-03 Markov E=    -407.2987478     t=   220460.9
Qu      56029 E=     -407.2987288503 steps=  331 RMS= 0.84987E-03 Markov E=    -407.2987478     t=   220461.8
Qu      56030 E=     -402.6156368964 steps=  444 RMS= 0.98640E-03 Markov E=    -407.2987289     t=   220463.2
Qu      56031 E=     -407.4179962920 steps=  917 RMS= 0.71474E-03 Markov E=    -407.2987289     t=   220467.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56032  did not converge
Qu      56032 E=  1014869.8452799950 steps= 7636 RMS= 0.46044E-02 Markov E=    -407.4179963     t=   220508.6
Qu      56033 E=     -407.2987467469 steps=  382 RMS= 0.85473E-03 Markov E=    -407.4179963     t=   220509.7
Qu      56034 E=     -389.4431688863 steps=  548 RMS= 0.82757E-03 Markov E=    -407.2987467     t=   220511.7
Qu      56035 E=     -402.6156519638 steps=  501 RMS= 0.95528E-03 Markov E=    -407.2987467     t=   220513.4
Qu      56036 E=     -407.2987553076 steps=  460 RMS= 0.94923E-03 Markov E=    -407.2987467     t=   220514.9
Qu      56037 E=     -402.6156416175 steps=  477 RMS= 0.92948E-03 Markov E=    -407.2987553     t=   220516.5
Qu      56038 E=     -402.6098639976 steps=  715 RMS= 0.75215E-03 Markov E=    -407.2987553     t=   220519.3
Qu      56039 E=     -407.2987560315 steps=  344 RMS= 0.79005E-03 Markov E=    -407.2987553     t=   220520.3
Qu      56040 E=     -407.2987482019 steps=  379 RMS= 0.81525E-03 Markov E=    -407.2987560     t=   220521.4
Qu      56041 E=     -398.1356379856 steps=  406 RMS= 0.96992E-03 Markov E=    -407.2987482     t=   220522.6
Qu      56042 E=     -402.6356303602 steps=  715 RMS= 0.78085E-03 Markov E=    -407.2987482     t=   220525.5
Qu      56043 E=     -402.6156544622 steps=  441 RMS= 0.66669E-03 Markov E=    -407.2987482     t=   220526.9
Qu      56044 E=     -397.1479930764 steps=  481 RMS= 0.87787E-03 Markov E=    -407.2987482     t=   220528.5
Qu      56045 E=     -407.2987617211 steps=  429 RMS= 0.77930E-03 Markov E=    -407.2987482     t=   220529.8
Qu      56046 E=     -402.6423107300 steps=  481 RMS= 0.98128E-03 Markov E=    -407.2987617     t=   220531.4
Qu      56047 E=     -407.2987519526 steps=  384 RMS= 0.81681E-03 Markov E=    -407.2987617     t=   220532.6
Qu      56048 E=     -397.8858813888 steps=  413 RMS= 0.96526E-03 Markov E=    -407.2987520     t=   220533.9
Qu      56049 E=     -402.6156460641 steps=  514 RMS= 0.76775E-03 Markov E=    -407.2987520     t=   220535.7
Qu      56050 E=     -407.2987860937 steps=  484 RMS= 0.97837E-03 Markov E=    -407.2987520     t=   220537.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      56051 E=     -385.3568295613 steps=  679 RMS= 0.73402E-03 Markov E=    -407.2987861     t=   220539.8
Qu      56052 E=     -407.2987104840 steps=  441 RMS= 0.92353E-03 Markov E=    -407.2987861     t=   220541.2
Qu      56053 E=     -393.1147776842 steps=  421 RMS= 0.94219E-03 Markov E=    -407.2987105     t=   220542.5
Qu      56054 E=     -407.2987382354 steps=  362 RMS= 0.92633E-03 Markov E=    -407.2987105     t=   220543.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56055  did not converge
Qu      56055 E=   605390.0724566038 steps= 9637 RMS= 0.99781E-02 Markov E=    -407.2987382     t=   220596.6
Qu      56056 E=     -402.6156473710 steps=  686 RMS= 0.90714E-03 Markov E=    -407.2987382     t=   220599.3
Qu      56057 E=     -394.6917012153 steps=  512 RMS= 0.98683E-03 Markov E=    -407.2987382     t=   220601.1
Qu      56058 E=     -402.6156482429 steps=  428 RMS= 0.96809E-03 Markov E=    -407.2987382     t=   220602.4
Qu      56059 E=     -397.8857924826 steps=  351 RMS= 0.93101E-03 Markov E=    -402.6156482     t=   220603.4
Qu      56060 E=     -402.6156374910 steps=  394 RMS= 0.86189E-03 Markov E=    -402.6156482     t=   220604.6
WARNING - Quench   56061  did not converge
Qu      56061 E=   940287.6736936056 steps=10000 RMS= 0.91966     Markov E=    -402.6156375     t=   220659.8
Qu      56062 E=     -388.0499782765 steps=  663 RMS= 0.96848E-03 Markov E=    -402.6156375     t=   220662.4
Qu      56063 E=     -402.6280404372 steps=  757 RMS= 0.67506E-03 Markov E=    -402.6156375     t=   220665.5
Qu      56064 E=     -407.3228035126 steps=  759 RMS= 0.67337E-03 Markov E=    -402.6280404     t=   220668.6
Qu      56065 E=     -407.2987533532 steps=  317 RMS= 0.83307E-03 Markov E=    -407.3228035     t=   220669.4
Qu      56066 E=     -407.2987322958 steps=  281 RMS= 0.99506E-03 Markov E=    -407.2987534     t=   220670.2
Qu      56067 E=     -384.3280986670 steps=  908 RMS= 0.77532E-03 Markov E=    -407.2987323     t=   220674.0
Qu      56068 E=     -407.2987379400 steps=  370 RMS= 0.93948E-03 Markov E=    -407.2987323     t=   220675.1
Qu      56069 E=     -407.2987369726 steps=  273 RMS= 0.92083E-03 Markov E=    -407.2987379     t=   220675.8
Qu      56070 E=     -394.9980894923 steps=  441 RMS= 0.97308E-03 Markov E=    -407.2987370     t=   220677.2
Qu      56071 E=     -407.2988571381 steps=  581 RMS= 0.83433E-03 Markov E=    -407.2987370     t=   220679.3
Qu      56072 E=     -369.9314477067 steps=  570 RMS= 0.92227E-03 Markov E=    -407.2988571     t=   220681.3
Qu      56073 E=     -399.9922532848 steps=  465 RMS= 0.95664E-03 Markov E=    -407.2988571     t=   220682.8
Qu      56074 E=     -406.9358158105 steps=  483 RMS= 0.99727E-03 Markov E=    -407.2988571     t=   220684.5
Qu      56075 E=     -385.4008724939 steps=  610 RMS= 0.86418E-03 Markov E=    -406.9358158     t=   220686.7
Qu      56076 E=     -402.9316313149 steps=  505 RMS= 0.95955E-03 Markov E=    -406.9358158     t=   220688.4
Qu      56077 E=     -406.9357933612 steps=  362 RMS= 0.75663E-03 Markov E=    -406.9358158     t=   220689.4
Qu      56078 E=     -397.6397288179 steps=  798 RMS= 0.97349E-03 Markov E=    -406.9357934     t=   220692.8
Qu      56079 E=     -395.9908562932 steps=  553 RMS= 0.94310E-03 Markov E=    -406.9357934     t=   220694.8
Qu      56080 E=     -402.5322963897 steps=  611 RMS= 0.92721E-03 Markov E=    -406.9357934     t=   220697.1
Qu      56081 E=     -406.9358223029 steps=  514 RMS= 0.93641E-03 Markov E=    -406.9357934     t=   220698.9
Qu      56082 E=     -381.9481661441 steps=  607 RMS= 0.91889E-03 Markov E=    -406.9358223     t=   220701.2
Qu      56083 E=     -396.8147719484 steps=  507 RMS= 0.90916E-03 Markov E=    -406.9358223     t=   220703.0
Qu      56084 E=     -389.7752548597 steps=  920 RMS= 0.61684E-03 Markov E=    -406.9358223     t=   220706.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56085  did not converge
Qu      56085 E=   912838.6252829382 steps= 6938 RMS= 0.27330E-01 Markov E=    -406.9358223     t=   220744.8
Qu      56086 E=     -402.5104248072 steps=  493 RMS= 0.90859E-03 Markov E=    -406.9358223     t=   220746.4
Qu      56087 E=     -392.6917307169 steps=  753 RMS= 0.88670E-03 Markov E=    -406.9358223     t=   220749.5
Qu      56088 E=     -406.9358035473 steps=  386 RMS= 0.98662E-03 Markov E=    -406.9358223     t=   220750.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56089  did not converge
Qu      56089 E=     -383.4035628715 steps=  993 RMS= 0.12293     Markov E=    -406.9358035     t=   220755.0
Qu      56090 E=     -402.6156453509 steps=  517 RMS= 0.89473E-03 Markov E=    -406.9358035     t=   220756.8
Qu      56091 E=     -378.6671527436 steps=  529 RMS= 0.65226E-03 Markov E=    -406.9358035     t=   220758.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56092  did not converge
Qu      56092 E=   559633.9963154066 steps=  180 RMS=  172.07     Markov E=    -406.9358035     t=   220759.7
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      56093 E=     -393.7352679740 steps=  714 RMS= 0.71633E-03 Markov E=    -406.9358035     t=   220762.5
Qu      56094 E=     -402.6156271905 steps=  457 RMS= 0.95166E-03 Markov E=    -406.9358035     t=   220764.0
Qu      56095 E=     -402.5104219584 steps=  468 RMS= 0.83086E-03 Markov E=    -406.9358035     t=   220765.5
Qu      56096 E=     -405.9039635387 steps=  778 RMS= 0.75765E-03 Markov E=    -406.9358035     t=   220768.8
Qu      56097 E=     -402.5104054484 steps=  511 RMS= 0.78770E-03 Markov E=    -406.9358035     t=   220770.5
Qu      56098 E=     -406.9358133922 steps=  499 RMS= 0.99312E-03 Markov E=    -406.9358035     t=   220772.2
Qu      56099 E=     -392.1901972750 steps=  763 RMS= 0.85130E-03 Markov E=    -406.9358134     t=   220775.4
Qu      56100 E=     -402.5104241404 steps=  645 RMS= 0.91699E-03 Markov E=    -406.9358134     t=   220777.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      56101 E=     -389.3695865534 steps=  728 RMS= 0.85344E-03 Markov E=    -406.9358134     t=   220780.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56102  did not converge
Qu      56102 E=   418578.0982460221 steps= 8169 RMS= 0.45317E-02 Markov E=    -406.9358134     t=   220825.5
Qu      56103 E=     -402.5132442581 steps=  478 RMS= 0.85508E-03 Markov E=    -406.9358134     t=   220827.1
Qu      56104 E=     -406.9357761619 steps=  348 RMS= 0.95109E-03 Markov E=    -406.9358134     t=   220828.1
Qu      56105 E=     -406.9358216476 steps=  408 RMS= 0.82386E-03 Markov E=    -406.9357762     t=   220829.3
Qu      56106 E=     -406.9357847885 steps=  304 RMS= 0.89468E-03 Markov E=    -406.9358216     t=   220830.1
Qu      56107 E=     -402.5104011448 steps=  423 RMS= 0.98507E-03 Markov E=    -406.9357848     t=   220831.5
Qu      56108 E=     -396.8116212204 steps=  484 RMS= 0.82094E-03 Markov E=    -406.9357848     t=   220833.1
Qu      56109 E=     -388.1909711506 steps=  601 RMS= 0.52832E-03 Markov E=    -406.9357848     t=   220835.3
Qu      56110 E=     -387.7757574483 steps=  571 RMS= 0.58640E-03 Markov E=    -406.9357848     t=   220837.3
Qu      56111 E=     -406.9358114850 steps=  396 RMS= 0.75205E-03 Markov E=    -406.9357848     t=   220838.5
Qu      56112 E=     -390.5519957565 steps=  608 RMS= 0.85192E-03 Markov E=    -406.9358115     t=   220840.8
Qu      56113 E=     -406.9358264780 steps=  426 RMS= 0.93129E-03 Markov E=    -406.9358115     t=   220842.1
Qu      56114 E=     -406.9358235589 steps=  380 RMS= 0.95002E-03 Markov E=    -406.9358265     t=   220843.2
Qu      56115 E=     -406.9358270021 steps=  600 RMS= 0.81703E-03 Markov E=    -406.9358236     t=   220845.5
Qu      56116 E=     -402.5103530095 steps=  463 RMS= 0.65902E-03 Markov E=    -406.9358270     t=   220847.0
Qu      56117 E=     -406.9357917215 steps=  279 RMS= 0.86609E-03 Markov E=    -406.9358270     t=   220847.7
Qu      56118 E=     -389.1885286554 steps=  585 RMS= 0.92713E-03 Markov E=    -406.9357917     t=   220849.9
Qu      56119 E=     -388.5603721033 steps=  830 RMS= 0.80303E-03 Markov E=    -406.9357917     t=   220853.4
Qu      56120 E=     -402.6130157226 steps=  735 RMS= 0.62117E-03 Markov E=    -406.9357917     t=   220856.4
Qu      56121 E=     -402.5104142653 steps=  665 RMS= 0.80198E-03 Markov E=    -406.9357917     t=   220859.0
Qu      56122 E=     -384.4655611229 steps=  591 RMS= 0.98070E-03 Markov E=    -406.9357917     t=   220861.2
Qu      56123 E=     -385.8830247176 steps=  452 RMS= 0.89721E-03 Markov E=    -406.9357917     t=   220862.6
Qu      56124 E=     -384.8978114841 steps=  975 RMS= 0.87747E-03 Markov E=    -406.9357917     t=   220866.9
Qu      56125 E=     -388.3066028488 steps=  788 RMS= 0.88254E-03 Markov E=    -406.9357917     t=   220870.2
Qu      56126 E=     -402.9180456285 steps=  517 RMS= 0.90217E-03 Markov E=    -406.9357917     t=   220872.0
WARNING - Quench   56127  did not converge
Qu      56127 E=  2740815.5331703000 steps=10000 RMS=  8.3191     Markov E=    -406.9357917     t=   220926.7
Qu      56128 E=     -402.5104204646 steps=  460 RMS= 0.87225E-03 Markov E=    -406.9357917     t=   220928.2
Qu      56129 E=     -402.6157283625 steps=  735 RMS= 0.74591E-03 Markov E=    -406.9357917     t=   220931.1
Qu      56130 E=     -392.2237726305 steps=  820 RMS= 0.94247E-03 Markov E=    -406.9357917     t=   220934.6
Qu      56131 E=     -406.9357824209 steps=  344 RMS= 0.98507E-03 Markov E=    -406.9357917     t=   220935.5
Qu      56132 E=     -387.2698123311 steps=  713 RMS= 0.84886E-03 Markov E=    -406.9357824     t=   220938.4
Qu      56133 E=     -406.9357932431 steps=  339 RMS= 0.95658E-03 Markov E=    -406.9357824     t=   220939.3
Qu      56134 E=     -385.2261799973 steps=  800 RMS= 0.97657E-03 Markov E=    -406.9357932     t=   220942.5
Qu      56135 E=     -388.1358263254 steps=  743 RMS= 0.90194E-03 Markov E=    -406.9357932     t=   220945.5
Qu      56136 E=     -396.8116338380 steps=  595 RMS= 0.93230E-03 Markov E=    -406.9357932     t=   220947.7
Qu      56137 E=     -406.9358298273 steps=  466 RMS= 0.90760E-03 Markov E=    -406.9357932     t=   220949.2
Qu      56138 E=     -406.9358124366 steps=  401 RMS= 0.92127E-03 Markov E=    -406.9358298     t=   220950.4
Qu      56139 E=     -402.6423037056 steps=  701 RMS= 0.93712E-03 Markov E=    -406.9358124     t=   220953.2
Qu      56140 E=     -396.6178235833 steps=  530 RMS= 0.94887E-03 Markov E=    -406.9358124     t=   220955.0
Qu      56141 E=     -402.5103284589 steps=  406 RMS= 0.98051E-03 Markov E=    -406.9358124     t=   220956.3
Qu      56142 E=     -396.8116362783 steps=  529 RMS= 0.94860E-03 Markov E=    -406.9358124     t=   220958.1
Qu      56143 E=     -402.5183350647 steps=  529 RMS= 0.91068E-03 Markov E=    -406.9358124     t=   220960.0
Qu      56144 E=     -386.2660625160 steps= 1324 RMS= 0.90570E-03 Markov E=    -406.9358124     t=   220966.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56145  did not converge
Qu      56145 E=   407366.8467279316 steps= 5666 RMS= 0.86205E-02 Markov E=    -406.9358124     t=   220996.6
Qu      56146 E=     -406.9358013884 steps=  343 RMS= 0.84059E-03 Markov E=    -406.9358124     t=   220997.5
Qu      56147 E=     -402.6421281926 steps=  541 RMS= 0.92501E-03 Markov E=    -406.9358014     t=   220999.4
Qu      56148 E=   147610.0351837250 steps= 4792 RMS= 0.85437E-03 Markov E=    -406.9358014     t=   221024.7
Qu      56149 E=     -406.9358081383 steps=  364 RMS= 0.89439E-03 Markov E=    -406.9358014     t=   221025.8
Qu      56150 E=     -406.9358281515 steps=  442 RMS= 0.92273E-03 Markov E=    -406.9358081     t=   221027.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      56151 E=     -389.6157235544 steps=  765 RMS= 0.69290E-03 Markov E=    -406.9358282     t=   221030.3
Qu      56152 E=     3274.1154023910 steps=  799 RMS= 0.96721E-03 Markov E=    -406.9358282     t=   221033.6
Qu      56153 E=     -402.5103726227 steps=  338 RMS= 0.90166E-03 Markov E=    -406.9358282     t=   221034.6
Qu      56154 E=     -391.4237603260 steps=  510 RMS= 0.93259E-03 Markov E=    -406.9358282     t=   221036.3
Qu      56155 E=     -396.8116250945 steps=  449 RMS= 0.97009E-03 Markov E=    -406.9358282     t=   221037.8
Qu      56156 E=     -391.4392297282 steps=  518 RMS= 0.97061E-03 Markov E=    -406.9358282     t=   221039.6
Qu      56157 E=     -397.2989487309 steps=  441 RMS= 0.86971E-03 Markov E=    -406.9358282     t=   221041.0
Qu      56158 E=     -402.6156286575 steps=  473 RMS= 0.79762E-03 Markov E=    -406.9358282     t=   221042.6
Qu      56159 E=     -406.9357764001 steps=  352 RMS= 0.96557E-03 Markov E=    -406.9358282     t=   221043.6
Qu      56160 E=     -402.5104265465 steps=  577 RMS= 0.79302E-03 Markov E=    -406.9357764     t=   221045.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56161  did not converge
Qu      56161 E=   557874.3838115463 steps= 5326 RMS= 0.38627E-02 Markov E=    -406.9357764     t=   221075.1
Qu      56162 E=     -406.9358048262 steps=  369 RMS= 0.85886E-03 Markov E=    -406.9357764     t=   221076.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56163  did not converge
Qu      56163 E=   557890.9848498947 steps= 6181 RMS= 0.36622E-02 Markov E=    -406.9358048     t=   221109.8
Qu      56164 E=     -402.5103561836 steps=  494 RMS= 0.95492E-03 Markov E=    -406.9358048     t=   221111.5
Qu      56165 E=     -406.9357818528 steps=  603 RMS= 0.99346E-03 Markov E=    -406.9358048     t=   221113.8
Qu      56166 E=     -406.9357898370 steps=  327 RMS= 0.94651E-03 Markov E=    -406.9357819     t=   221114.7
Qu      56167 E=     -391.9978747660 steps=  700 RMS= 0.80944E-03 Markov E=    -406.9357898     t=   221117.5
Qu      56168 E=     -396.8116182169 steps=  502 RMS= 0.95147E-03 Markov E=    -406.9357898     t=   221119.2
Qu      56169 E=     -402.6156384582 steps=  565 RMS= 0.88451E-03 Markov E=    -406.9357898     t=   221121.3
Qu      56170 E=     -402.5104015165 steps=  482 RMS= 0.93934E-03 Markov E=    -406.9357898     t=   221122.9
Qu      56171 E=     -388.7633966535 steps=  718 RMS= 0.99543E-03 Markov E=    -406.9357898     t=   221125.7
Qu      56172 E=     -406.9358140604 steps=  402 RMS= 0.96716E-03 Markov E=    -406.9357898     t=   221126.9
Qu      56173 E=     -388.9243671719 steps=  488 RMS= 0.95869E-03 Markov E=    -406.9358141     t=   221128.5
Qu      56174 E=     -385.4327186854 steps=  707 RMS= 0.96553E-03 Markov E=    -406.9358141     t=   221131.3
Qu      56175 E=     -395.8797936762 steps=  944 RMS= 0.96067E-03 Markov E=    -406.9358141     t=   221135.4
Qu      56176 E=     -395.2676033641 steps=  444 RMS= 0.91757E-03 Markov E=    -406.9358141     t=   221136.8
Qu      56177 E=     -396.8116256913 steps=  396 RMS= 0.74986E-03 Markov E=    -406.9358141     t=   221138.0
Qu      56178 E=     -406.9358083355 steps=  377 RMS= 0.99952E-03 Markov E=    -406.9358141     t=   221139.1
Qu      56179 E=     -393.1147960480 steps=  426 RMS= 0.86769E-03 Markov E=    -406.9358083     t=   221140.4
Qu      56180 E=     -384.3956922400 steps=  882 RMS= 0.76580E-03 Markov E=    -406.9358083     t=   221144.2
Qu      56181 E=     -406.9357767559 steps=  397 RMS= 0.98455E-03 Markov E=    -406.9358083     t=   221145.3
Qu      56182 E=     -402.5104086403 steps=  425 RMS= 0.94499E-03 Markov E=    -406.9357768     t=   221146.7
Qu      56183 E=     -402.6156042049 steps=  436 RMS= 0.72157E-03 Markov E=    -406.9357768     t=   221148.0
Qu      56184 E=     -406.9358215900 steps=  506 RMS= 0.96453E-03 Markov E=    -406.9357768     t=   221149.8
Qu      56185 E=     -406.9357943564 steps=  314 RMS= 0.91367E-03 Markov E=    -406.9358216     t=   221150.6
Qu      56186 E=     -395.9908426278 steps=  456 RMS= 0.87824E-03 Markov E=    -406.9357944     t=   221152.1
Qu      56187 E=     -402.5104216099 steps=  568 RMS= 0.94743E-03 Markov E=    -406.9357944     t=   221154.2
Qu      56188 E=     -401.0202234571 steps=  487 RMS= 0.70086E-03 Markov E=    -402.5104216     t=   221155.8
Qu      56189 E=     -401.0271453594 steps=  610 RMS= 0.94780E-03 Markov E=    -401.0202235     t=   221158.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56190  did not converge
Qu      56190 E=   418580.6494146364 steps= 6715 RMS= 0.41911E-02 Markov E=    -401.0271454     t=   221194.8
Qu      56191 E=     -401.0202019538 steps=  562 RMS= 0.86897E-03 Markov E=    -401.0271454     t=   221196.9
Qu      56192 E=     -397.0546646376 steps=  538 RMS= 0.94066E-03 Markov E=    -401.0202020     t=   221198.7
Qu      56193 E=     -401.5746023222 steps=  503 RMS= 0.97376E-03 Markov E=    -401.0202020     t=   221200.5
Qu      56194 E=     -401.5745753842 steps=  336 RMS= 0.97811E-03 Markov E=    -401.5746023     t=   221201.4
Qu      56195 E=     -401.5746074285 steps=  437 RMS= 0.83419E-03 Markov E=    -401.5745754     t=   221202.8
Qu      56196 E=     -397.8920729939 steps=  431 RMS= 0.81846E-03 Markov E=    -401.5746074     t=   221204.1
Qu      56197 E=     -401.5745933213 steps=  434 RMS= 0.89715E-03 Markov E=    -401.5746074     t=   221205.5
Qu      56198 E=     -394.1872608476 steps=  452 RMS= 0.93336E-03 Markov E=    -401.5745933     t=   221206.9
Qu      56199 E=     -391.2030429810 steps=  746 RMS= 0.79716E-03 Markov E=    -401.5745933     t=   221209.9
Qu      56200 E=     -401.5746092758 steps=  474 RMS= 0.80411E-03 Markov E=    -401.5745933     t=   221211.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      56201 E=     -389.6369569491 steps=  807 RMS= 0.87698E-03 Markov E=    -401.5746093     t=   221214.8
Qu      56202 E=     -404.2276531494 steps=  673 RMS= 0.79535E-03 Markov E=    -401.5746093     t=   221217.5
Qu      56203 E=     -391.4073900918 steps=  685 RMS= 0.94195E-03 Markov E=    -404.2276531     t=   221220.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56204  did not converge
Qu      56204 E=   919927.5827735307 steps= 9897 RMS= 0.18433E-02 Markov E=    -404.2276531     t=   221274.3
Qu      56205 E=     -393.5125266135 steps=  572 RMS= 0.66185E-03 Markov E=    -404.2276531     t=   221276.3
Qu      56206 E=     -404.2275773982 steps=  308 RMS= 0.68385E-03 Markov E=    -404.2276531     t=   221277.2
Qu      56207 E=     -402.9180014335 steps=  638 RMS= 0.69458E-03 Markov E=    -404.2275774     t=   221279.6
Qu      56208 E=     -402.9179743266 steps=  432 RMS= 0.92292E-03 Markov E=    -402.9180014     t=   221280.9
Qu      56209 E=     -402.9180330235 steps=  480 RMS= 0.94726E-03 Markov E=    -402.9179743     t=   221282.5
Qu      56210 E=     -402.9180041679 steps=  601 RMS= 0.91563E-03 Markov E=    -402.9180330     t=   221284.7
Qu      56211 E=     -405.6159404388 steps=  424 RMS= 0.81342E-03 Markov E=    -402.9180042     t=   221286.1
Qu      56212 E=     -390.9654912824 steps=  566 RMS= 0.89062E-03 Markov E=    -405.6159404     t=   221288.1
Qu      56213 E=     -393.8771940127 steps=  426 RMS= 0.97074E-03 Markov E=    -405.6159404     t=   221289.4
Qu      56214 E=     -391.2739362911 steps=  655 RMS= 0.80711E-03 Markov E=    -405.6159404     t=   221292.0
Qu      56215 E=   147627.8699776994 steps= 5430 RMS= 0.98021E-03 Markov E=    -405.6159404     t=   221321.2
Qu      56216 E=     -405.9039704274 steps=  427 RMS= 0.64969E-03 Markov E=    -405.6159404     t=   221322.5
Qu      56217 E=     -398.9763455370 steps=  523 RMS= 0.76619E-03 Markov E=    -405.9039704     t=   221324.3
Qu      56218 E=     -402.9315037678 steps=  589 RMS= 0.96870E-03 Markov E=    -405.9039704     t=   221326.5
Qu      56219 E=     -405.9038846410 steps=  359 RMS= 0.98457E-03 Markov E=    -405.9039704     t=   221327.5
Qu      56220 E=     -392.6702474305 steps=  463 RMS= 0.91162E-03 Markov E=    -405.9038846     t=   221329.0
Qu      56221 E=     -394.7380425467 steps=  638 RMS= 0.94314E-03 Markov E=    -405.9038846     t=   221331.4
Qu      56222 E=     -402.9167372247 steps=  438 RMS= 0.82095E-03 Markov E=    -405.9038846     t=   221332.8
Qu      56223 E=     -402.9028210342 steps=  831 RMS= 0.79346E-03 Markov E=    -405.9038846     t=   221336.2
Qu      56224 E=     -402.9147330175 steps=  645 RMS= 0.96778E-03 Markov E=    -405.9038846     t=   221338.7
Qu      56225 E=     -395.9515302682 steps=  470 RMS= 0.96138E-03 Markov E=    -405.9038846     t=   221340.2
Qu      56226 E=     -402.9148092702 steps=  772 RMS= 0.96736E-03 Markov E=    -405.9038846     t=   221343.4
Qu      56227 E=     -402.9167349492 steps=  548 RMS= 0.93569E-03 Markov E=    -405.9038846     t=   221345.3
Qu      56228 E=     -402.9179990816 steps=  640 RMS= 0.88405E-03 Markov E=    -405.9038846     t=   221347.8
Qu      56229 E=     -402.9147518312 steps=  509 RMS= 0.95677E-03 Markov E=    -405.9038846     t=   221349.6
Qu      56230 E=     -405.9039600444 steps=  465 RMS= 0.88537E-03 Markov E=    -405.9038846     t=   221351.1
Qu      56231 E=     -382.8307854584 steps=  540 RMS= 0.83840E-03 Markov E=    -405.9039600     t=   221353.0
Qu      56232 E=     -390.1938510529 steps=  444 RMS= 0.73132E-03 Markov E=    -405.9039600     t=   221354.4
Qu      56233 E=     -402.9147383304 steps=  705 RMS= 0.66306E-03 Markov E=    -405.9039600     t=   221357.3
Qu      56234 E=     -406.5922392180 steps=  554 RMS= 0.96551E-03 Markov E=    -405.9039600     t=   221359.3
Qu      56235 E=     -394.8991456828 steps=  533 RMS= 0.98123E-03 Markov E=    -406.5922392     t=   221361.1
Qu      56236 E=     -390.6968774055 steps=  771 RMS= 0.79697E-03 Markov E=    -406.5922392     t=   221364.3
Qu      56237 E=     -406.5922096794 steps=  298 RMS= 0.95861E-03 Markov E=    -406.5922392     t=   221365.1
Qu      56238 E=     -392.9350613913 steps=  520 RMS= 0.93124E-03 Markov E=    -406.5922097     t=   221366.9
Qu      56239 E=     -402.6956381034 steps=  741 RMS= 0.93280E-03 Markov E=    -406.5922097     t=   221369.9
Qu      56240 E=     -390.4194724979 steps=  584 RMS= 0.81653E-03 Markov E=    -406.5922097     t=   221372.0
Qu      56241 E=     -396.0943396143 steps=  568 RMS= 0.95752E-03 Markov E=    -406.5922097     t=   221374.1
Qu      56242 E=     -406.5922474487 steps=  341 RMS= 0.80406E-03 Markov E=    -406.5922097     t=   221375.1
Qu      56243 E=     -399.2648307090 steps=  515 RMS= 0.93330E-03 Markov E=    -406.5922474     t=   221376.9
Qu      56244 E=     -394.8991566853 steps=  554 RMS= 0.82795E-03 Markov E=    -406.5922474     t=   221378.9
Qu      56245 E=     -397.5310869552 steps=  677 RMS= 0.92201E-03 Markov E=    -406.5922474     t=   221381.5
Qu      56246 E=     -382.7785628491 steps=  762 RMS= 0.67716E-03 Markov E=    -406.5922474     t=   221384.5
Qu      56247 E=     -394.8991087910 steps=  373 RMS= 0.98105E-03 Markov E=    -406.5922474     t=   221385.6
Qu      56248 E=     -402.9180083246 steps=  488 RMS= 0.91018E-03 Markov E=    -406.5922474     t=   221387.2
Qu      56249 E=     -407.2987604428 steps=  393 RMS= 0.71211E-03 Markov E=    -406.5922474     t=   221388.4
Qu      56250 E=     -402.1876653328 steps=  633 RMS= 0.87158E-03 Markov E=    -407.2987604     t=   221390.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      56251 E=     -402.6156552692 steps=  575 RMS= 0.96052E-03 Markov E=    -407.2987604     t=   221392.9
Qu      56252 E=     -397.8857612089 steps=  649 RMS= 0.76534E-03 Markov E=    -407.2987604     t=   221395.3
Qu      56253 E=     -407.2987504491 steps=  387 RMS= 0.87293E-03 Markov E=    -407.2987604     t=   221396.5
WARNING - Quench   56254  did not converge
Qu      56254 E=   919922.3543459747 steps=10000 RMS=  2.3883     Markov E=    -407.2987504     t=   221450.3
Qu      56255 E=     -402.6155936886 steps=  801 RMS= 0.90854E-03 Markov E=    -407.2987504     t=   221453.7
Qu      56256 E=     -407.2987280069 steps=  359 RMS= 0.99749E-03 Markov E=    -407.2987504     t=   221454.8
Qu      56257 E=     -391.9977873264 steps=  822 RMS= 0.83925E-03 Markov E=    -407.2987280     t=   221458.2
Qu      56258 E=     -402.5106940019 steps=  609 RMS= 0.80331E-03 Markov E=    -407.2987280     t=   221460.5
Qu      56259 E=     -407.2985184110 steps=  915 RMS= 0.59663E-03 Markov E=    -407.2987280     t=   221464.4
Qu      56260 E=     -402.6156430745 steps=  458 RMS= 0.93908E-03 Markov E=    -407.2985184     t=   221465.9
Qu      56261 E=     -402.6156508524 steps=  422 RMS= 0.93122E-03 Markov E=    -407.2985184     t=   221467.3
Qu      56262 E=     -407.2987498577 steps=  509 RMS= 0.89573E-03 Markov E=    -407.2985184     t=   221469.0
Qu      56263 E=     -387.2255486835 steps=  806 RMS= 0.90718E-03 Markov E=    -407.2987499     t=   221472.4
Qu      56264 E=     -406.5922587146 steps=  523 RMS= 0.91417E-03 Markov E=    -407.2987499     t=   221474.3
Qu      56265 E=     -399.9922659834 steps=  347 RMS= 0.93253E-03 Markov E=    -407.2987499     t=   221475.2
Qu      56266 E=     -407.2987487904 steps=  339 RMS= 0.88758E-03 Markov E=    -407.2987499     t=   221476.2
WARNING - Quench   56267  did not converge
Qu      56267 E=  1015621.0308690240 steps=10000 RMS= 0.38961E-01 Markov E=    -407.2987488     t=   221529.9
Qu      56268 E=     -406.9357623947 steps=  343 RMS= 0.95076E-03 Markov E=    -407.2987488     t=   221530.8
Qu      56269 E=     -402.6156278398 steps=  449 RMS= 0.98000E-03 Markov E=    -406.9357624     t=   221532.3
Qu      56270 E=     -402.5181393686 steps=  459 RMS= 0.97473E-03 Markov E=    -406.9357624     t=   221533.8
Qu      56271 E=     -406.9358279460 steps=  443 RMS= 0.90974E-03 Markov E=    -406.9357624     t=   221535.2
Qu      56272 E=     -402.5104173387 steps=  416 RMS= 0.92848E-03 Markov E=    -406.9358279     t=   221536.5
Qu      56273 E=     -400.1830922533 steps=  427 RMS= 0.89419E-03 Markov E=    -406.9358279     t=   221537.8
Qu      56274 E=     -398.8927264667 steps=  632 RMS= 0.42849E-03 Markov E=    -406.9358279     t=   221540.2
Qu      56275 E=     -384.8801766334 steps=  446 RMS= 0.88772E-03 Markov E=    -406.9358279     t=   221541.6
Qu      56276 E=     -394.4635200678 steps=  465 RMS= 0.98270E-03 Markov E=    -406.9358279     t=   221543.1
Qu      56277 E=     -395.5467615254 steps=  657 RMS= 0.86887E-03 Markov E=    -406.9358279     t=   221545.6
Qu      56278 E=     -406.9358141894 steps=  407 RMS= 0.82954E-03 Markov E=    -406.9358279     t=   221546.9
Qu      56279 E=     -406.9358001503 steps=  285 RMS= 0.94341E-03 Markov E=    -406.9358142     t=   221547.6
Qu      56280 E=     -406.9358186152 steps=  510 RMS= 0.77005E-03 Markov E=    -406.9358002     t=   221549.3
Qu      56281 E=     -394.1900430760 steps=  412 RMS= 0.95931E-03 Markov E=    -406.9358186     t=   221550.6
Qu      56282 E=     -396.8116194967 steps=  483 RMS= 0.96716E-03 Markov E=    -406.9358186     t=   221552.2
Qu      56283 E=     -402.5103966807 steps=  497 RMS= 0.90180E-03 Markov E=    -406.9358186     t=   221553.9
Qu      56284 E=     -403.3419125992 steps=  495 RMS= 0.98418E-03 Markov E=    -406.9358186     t=   221555.5
Qu      56285 E=     -380.9905654344 steps=  795 RMS= 0.92606E-03 Markov E=    -406.9358186     t=   221558.8
Qu      56286 E=     -406.9358091094 steps=  438 RMS= 0.79375E-03 Markov E=    -406.9358186     t=   221560.2
Qu      56287 E=     -406.9358229074 steps=  542 RMS= 0.85523E-03 Markov E=    -406.9358091     t=   221562.1
Qu      56288 E=     -406.9358016662 steps=  446 RMS= 0.97310E-03 Markov E=    -406.9358229     t=   221563.5
Qu      56289 E=     -406.9358141003 steps=  399 RMS= 0.92403E-03 Markov E=    -406.9358017     t=   221564.7
Qu      56290 E=     -396.8116205103 steps=  469 RMS= 0.81920E-03 Markov E=    -406.9358141     t=   221566.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56291  did not converge
Qu      56291 E=   402409.6822679943 steps= 9165 RMS= 0.34089E-02 Markov E=    -406.9358141     t=   221616.7
Qu      56292 E=     -406.9311837991 steps=  462 RMS= 0.87358E-03 Markov E=    -406.9358141     t=   221618.2
Qu      56293 E=     -407.2987526009 steps=  511 RMS= 0.90642E-03 Markov E=    -406.9311838     t=   221620.0
Qu      56294 E=     -407.2987584753 steps=  381 RMS= 0.90341E-03 Markov E=    -407.2987526     t=   221621.1
Qu      56295 E=     -407.2987541975 steps=  438 RMS= 0.96960E-03 Markov E=    -407.2987585     t=   221622.5
Qu      56296 E=     -407.2987297255 steps=  396 RMS= 0.99396E-03 Markov E=    -407.2987542     t=   221623.7
Qu      56297 E=     -373.9510015253 steps=  648 RMS= 0.97741E-03 Markov E=    -407.2987297     t=   221626.2
Qu      56298 E=     -381.4239028268 steps=  634 RMS= 0.99353E-03 Markov E=    -407.2987297     t=   221628.6
Qu      56299 E=     -407.2987558437 steps=  395 RMS= 0.94721E-03 Markov E=    -407.2987297     t=   221629.8
Qu      56300 E=     -385.1370410568 steps=  388 RMS= 0.94755E-03 Markov E=    -407.2987558     t=   221630.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      56301 E=     -402.6258354189 steps=  499 RMS= 0.80244E-03 Markov E=    -407.2987558     t=   221632.6
Qu      56302 E=     -407.2987220401 steps=  353 RMS= 0.90425E-03 Markov E=    -407.2987558     t=   221633.6
Qu      56303 E=     -402.6155807016 steps=  552 RMS= 0.95275E-03 Markov E=    -407.2987220     t=   221635.6
Qu      56304 E=     -394.5492407889 steps=  458 RMS= 0.97496E-03 Markov E=    -407.2987220     t=   221637.1
Qu      56305 E=     -407.2987538652 steps=  500 RMS= 0.85517E-03 Markov E=    -407.2987220     t=   221638.8
Qu      56306 E=     -387.1958160419 steps=  729 RMS= 0.98334E-03 Markov E=    -407.2987539     t=   221641.7
Qu      56307 E=     -402.4108986310 steps=  708 RMS= 0.76676E-03 Markov E=    -407.2987539     t=   221644.4
Qu      56308 E=     -406.9358242716 steps=  378 RMS= 0.82764E-03 Markov E=    -407.2987539     t=   221645.5
Qu      56309 E=     -406.9357958086 steps=  327 RMS= 0.91540E-03 Markov E=    -406.9358243     t=   221646.4
Qu      56310 E=     -388.3974192250 steps=  448 RMS= 0.82268E-03 Markov E=    -406.9357958     t=   221647.9
Qu      56311 E=     -406.9362372068 steps=  786 RMS= 0.74518E-03 Markov E=    -406.9357958     t=   221651.1
Qu      56312 E=     -406.9357966112 steps=  334 RMS= 0.90384E-03 Markov E=    -406.9362372     t=   221652.0
Qu      56313 E=     -394.1586393346 steps=  471 RMS= 0.71200E-03 Markov E=    -406.9357966     t=   221653.6
Qu      56314 E=     -394.8590386542 steps=  436 RMS= 0.83878E-03 Markov E=    -406.9357966     t=   221654.9
Qu      56315 E=     -406.9358149388 steps=  462 RMS= 0.80348E-03 Markov E=    -406.9357966     t=   221656.5
Qu      56316 E=     -395.9908457208 steps=  681 RMS= 0.88123E-03 Markov E=    -406.9358149     t=   221659.2
Qu      56317 E=     -402.5103682238 steps=  393 RMS= 0.97439E-03 Markov E=    -406.9358149     t=   221660.4
Qu      56318 E=     -402.5104084169 steps=  402 RMS= 0.91563E-03 Markov E=    -406.9358149     t=   221661.6
Qu      56319 E=     -406.9358294199 steps=  392 RMS= 0.61457E-03 Markov E=    -406.9358149     t=   221662.8
Qu      56320 E=     -406.9358209819 steps=  468 RMS= 0.93398E-03 Markov E=    -406.9358294     t=   221664.3
Qu      56321 E=     -378.9006524458 steps=  894 RMS= 0.82870E-03 Markov E=    -406.9358210     t=   221668.2
Qu      56322 E=     -406.9357827305 steps=  341 RMS= 0.91887E-03 Markov E=    -406.9358210     t=   221669.1
Qu      56323 E=     -402.5103903383 steps=  434 RMS= 0.93298E-03 Markov E=    -406.9357827     t=   221670.5
Qu      56324 E=     -391.2617405804 steps=  762 RMS= 0.68050E-03 Markov E=    -406.9357827     t=   221673.7
Qu      56325 E=     -406.9357977860 steps=  334 RMS= 0.90153E-03 Markov E=    -406.9357827     t=   221674.6
Qu      56326 E=     -393.7383151580 steps=  771 RMS= 0.69566E-03 Markov E=    -406.9357978     t=   221677.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56327  did not converge
Qu      56327 E=   418578.0981672278 steps= 6158 RMS= 0.74274E-02 Markov E=    -406.9357978     t=   221711.1
Qu      56328 E=     -406.9357910283 steps=  333 RMS= 0.78887E-03 Markov E=    -406.9357978     t=   221712.0
Qu      56329 E=     -402.6156485197 steps=  438 RMS= 0.88495E-03 Markov E=    -406.9357910     t=   221713.4
Qu      56330 E=     2101.2521977992 steps=  711 RMS= 0.90323E-03 Markov E=    -406.9357910     t=   221716.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56331  did not converge
Qu      56331 E=   557879.5620768566 steps= 7044 RMS= 0.96475E-01 Markov E=    -406.9357910     t=   221754.6
Qu      56332 E=     -391.4426916638 steps=  598 RMS= 0.92544E-03 Markov E=    -406.9357910     t=   221756.8
Qu      56333 E=     -406.9357579759 steps=  327 RMS= 0.98712E-03 Markov E=    -406.9357910     t=   221757.7
WARNING - Quench   56334  did not converge
Qu      56334 E=   919919.3198121008 steps=10000 RMS=  2.0244     Markov E=    -406.9357580     t=   221812.4
Qu      56335 E=     -405.9039712867 steps=  458 RMS= 0.92061E-03 Markov E=    -406.9357580     t=   221813.9
Qu      56336 E=     -401.4828110670 steps=  608 RMS= 0.97659E-03 Markov E=    -406.9357580     t=   221816.2
WARNING - Quench   56337  did not converge
Qu      56337 E=   912836.9512215351 steps=10000 RMS=  3.6511     Markov E=    -406.9357580     t=   221871.5
Qu      56338 E=     -396.6310165245 steps=  588 RMS= 0.85666E-03 Markov E=    -406.9357580     t=   221873.7
Qu      56339 E=     -396.3982809813 steps=  464 RMS= 0.91466E-03 Markov E=    -406.9357580     t=   221875.2
Qu      56340 E=     -406.9358101803 steps=  395 RMS= 0.94024E-03 Markov E=    -406.9357580     t=   221876.4
Qu      56341 E=     -402.5103955003 steps=  752 RMS= 0.92764E-03 Markov E=    -406.9358102     t=   221879.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56342  did not converge
Qu      56342 E=     -393.9104144205 steps=  992 RMS= 0.20185E-01 Markov E=    -406.9358102     t=   221884.3
Qu      56343 E=     -390.8391775849 steps=  687 RMS= 0.83192E-03 Markov E=    -406.9358102     t=   221887.1
Qu      56344 E=     -406.9358139757 steps=  388 RMS= 0.99302E-03 Markov E=    -406.9358102     t=   221888.2
Qu      56345 E=     -389.3853259936 steps=  800 RMS= 0.97967E-03 Markov E=    -406.9358140     t=   221891.7
Qu      56346 E=     -406.9358287739 steps=  593 RMS= 0.71127E-03 Markov E=    -406.9358140     t=   221894.0
Qu      56347 E=     -401.4900857028 steps=  501 RMS= 0.93196E-03 Markov E=    -406.9358288     t=   221895.7
Qu      56348 E=     -397.2291013576 steps=  953 RMS= 0.70121E-03 Markov E=    -406.9358288     t=   221900.0
Qu      56349 E=     -392.5972920152 steps=  468 RMS= 0.89632E-03 Markov E=    -406.9358288     t=   221901.6
Qu      56350 E=     -406.9358207026 steps=  473 RMS= 0.86406E-03 Markov E=    -406.9358288     t=   221903.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      56351 E=     -402.5104107145 steps=  461 RMS= 0.99712E-03 Markov E=    -406.9358207     t=   221904.7
Qu      56352 E=     -402.5103900911 steps=  339 RMS= 0.83824E-03 Markov E=    -402.5104107     t=   221905.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56353  did not converge
Qu      56353 E=  1715536.2363993360 steps= 9862 RMS= 0.43227E-01 Markov E=    -402.5103901     t=   221961.4
Qu      56354 E=     -402.5104180206 steps=  425 RMS= 0.94719E-03 Markov E=    -402.5103901     t=   221962.8
Qu      56355 E=     -402.5104161418 steps=  386 RMS= 0.97185E-03 Markov E=    -402.5104180     t=   221963.9
Qu      56356 E=     -406.9357968627 steps=  548 RMS= 0.97951E-03 Markov E=    -402.5104161     t=   221966.0
Qu      56357 E=     -395.5299103001 steps=  823 RMS= 0.98203E-03 Markov E=    -406.9357969     t=   221969.5
Qu      56358 E=     -388.1909253706 steps=  617 RMS= 0.87686E-03 Markov E=    -406.9357969     t=   221971.9
Qu      56359 E=     -393.7385695733 steps=  551 RMS= 0.86073E-03 Markov E=    -406.9357969     t=   221973.9
Qu      56360 E=     -390.3549099190 steps=  756 RMS= 0.38768E-03 Markov E=    -406.9357969     t=   221977.0
Qu      56361 E=     -398.8534548292 steps=  369 RMS= 0.98297E-03 Markov E=    -406.9357969     t=   221978.2
Qu      56362 E=     -406.9358089425 steps=  342 RMS= 0.98676E-03 Markov E=    -406.9357969     t=   221979.1
Qu      56363 E=     -392.5455307837 steps=  806 RMS= 0.99806E-03 Markov E=    -406.9358089     t=   221982.5
Qu      56364 E=     -386.9499523141 steps=  752 RMS= 0.75627E-03 Markov E=    -406.9358089     t=   221985.5
Qu      56365 E=     -402.5240679366 steps=  785 RMS= 0.99755E-03 Markov E=    -406.9358089     t=   221988.7
Qu      56366 E=     -387.4503078492 steps= 1016 RMS= 0.77926E-03 Markov E=    -406.9358089     t=   221993.3
Qu      56367 E=     -406.9358080992 steps=  385 RMS= 0.90252E-03 Markov E=    -406.9358089     t=   221994.4
Qu      56368 E=     -406.9358023666 steps=  381 RMS= 0.68331E-03 Markov E=    -406.9358081     t=   221995.6
Qu      56369 E=     -406.9358271357 steps=  670 RMS= 0.99657E-03 Markov E=    -406.9358024     t=   221998.3
Qu      56370 E=     -396.7548548207 steps=  723 RMS= 0.89254E-03 Markov E=    -406.9358271     t=   222001.3
Qu      56371 E=     -400.0932415250 steps=  364 RMS= 0.84155E-03 Markov E=    -406.9358271     t=   222002.4
Qu      56372 E=     -386.8294298792 steps= 1356 RMS= 0.68186E-03 Markov E=    -406.9358271     t=   222008.8
Qu      56373 E=     -391.1353117374 steps=  829 RMS= 0.78835E-03 Markov E=    -406.9358271     t=   222012.5
Qu      56374 E=     -391.5602636245 steps=  779 RMS= 0.99201E-03 Markov E=    -406.9358271     t=   222015.8
Qu      56375 E=     -407.2987622230 steps=  416 RMS= 0.70980E-03 Markov E=    -406.9358271     t=   222017.1
Qu      56376 E=     -392.2198442007 steps=  585 RMS= 0.88667E-03 Markov E=    -407.2987622     t=   222019.4
Qu      56377 E=     -407.3223198340 steps=  722 RMS= 0.98403E-03 Markov E=    -407.2987622     t=   222022.3
Qu      56378 E=     -394.3476760992 steps=  627 RMS= 0.95591E-03 Markov E=    -407.3223198     t=   222024.7
Qu      56379 E=     -407.2987142605 steps=  361 RMS= 0.91952E-03 Markov E=    -407.3223198     t=   222025.8
Qu      56380 E=     -396.4452833958 steps=  541 RMS= 0.60775E-03 Markov E=    -407.2987143     t=   222027.7
Qu      56381 E=     -395.8932757550 steps=  923 RMS= 0.64869E-03 Markov E=    -407.2987143     t=   222031.7
Qu      56382 E=     -399.2714163798 steps=  434 RMS= 0.68220E-03 Markov E=    -407.2987143     t=   222033.1
Qu      56383 E=     -387.5622239365 steps=  432 RMS= 0.90886E-03 Markov E=    -407.2987143     t=   222034.5
Qu      56384 E=     -395.9840665816 steps=  648 RMS= 0.97006E-03 Markov E=    -407.2987143     t=   222037.0
Qu      56385 E=     -407.2987619870 steps=  474 RMS= 0.72642E-03 Markov E=    -407.2987143     t=   222038.6
Qu      56386 E=     2103.8187878024 steps=  986 RMS= 0.55841E-03 Markov E=    -407.2987620     t=   222042.8
Qu      56387 E=     -406.9358066591 steps=  387 RMS= 0.65996E-03 Markov E=    -407.2987620     t=   222043.9
Qu      56388 E=     -402.5214507586 steps=  673 RMS= 0.83469E-03 Markov E=    -407.2987620     t=   222046.6
Qu      56389 E=     -383.0768591090 steps=  834 RMS= 0.82519E-03 Markov E=    -407.2987620     t=   222050.2
Qu      56390 E=     2973.6276736914 steps= 1121 RMS= 0.99591E-03 Markov E=    -407.2987620     t=   222055.4
Qu      56391 E=     -384.4963379687 steps= 1308 RMS= 0.96126E-03 Markov E=    -407.2987620     t=   222061.6
Qu      56392 E=     -407.2987335658 steps=  340 RMS= 0.90773E-03 Markov E=    -407.2987620     t=   222062.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56393  did not converge
Qu      56393 E=  1454355.2584670310 steps= 8549 RMS= 0.29194E-01 Markov E=    -407.2987336     t=   222110.3
Qu      56394 E=     -388.3396992891 steps=  448 RMS= 0.97187E-03 Markov E=    -407.2987336     t=   222111.7
Qu      56395 E=     -395.5410333240 steps=  492 RMS= 0.92626E-03 Markov E=    -407.2987336     t=   222113.4
Qu      56396 E=     -402.5687309273 steps=  658 RMS= 0.99124E-03 Markov E=    -407.2987336     t=   222115.9
Qu      56397 E=     -402.6164885601 steps=  682 RMS= 0.89504E-03 Markov E=    -407.2987336     t=   222118.6
Qu      56398 E=     -402.6302951795 steps=  470 RMS= 0.92926E-03 Markov E=    -407.2987336     t=   222120.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56399  did not converge
Qu      56399 E=   407361.8384648907 steps= 4564 RMS= 0.33663E-02 Markov E=    -407.2987336     t=   222146.3
Qu      56400 E=     -391.0844227771 steps=  522 RMS= 0.91400E-03 Markov E=    -407.2987336     t=   222148.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      56401 E=     -390.6186165345 steps=  414 RMS= 0.93332E-03 Markov E=    -407.2987336     t=   222149.6
Qu      56402 E=     -390.5932001711 steps=  710 RMS= 0.85855E-03 Markov E=    -407.2987336     t=   222152.5
Qu      56403 E=     -402.6155790328 steps=  472 RMS= 0.98892E-03 Markov E=    -407.2987336     t=   222154.2
Qu      56404 E=     -407.2987561032 steps=  332 RMS= 0.87731E-03 Markov E=    -407.2987336     t=   222155.1
Qu      56405 E=     -387.1773213327 steps=  788 RMS= 0.98714E-03 Markov E=    -407.2987561     t=   222158.4
Qu      56406 E=     -405.1342596266 steps=  448 RMS= 0.98057E-03 Markov E=    -407.2987561     t=   222159.9
Qu      56407 E=     -396.7037783271 steps=  385 RMS= 0.84873E-03 Markov E=    -405.1342596     t=   222161.0
Qu      56408 E=     -396.7038154574 steps=  424 RMS= 0.76446E-03 Markov E=    -405.1342596     t=   222162.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56409  did not converge
Qu      56409 E=   557934.1496285800 steps= 4804 RMS= 0.19241E-01 Markov E=    -405.1342596     t=   222189.2
Qu      56410 E=     -398.8408193873 steps=  392 RMS= 0.99318E-03 Markov E=    -405.1342596     t=   222190.4
Qu      56411 E=     -406.9358196248 steps=  446 RMS= 0.94590E-03 Markov E=    -405.1342596     t=   222191.9
Qu      56412 E=     -398.1356286969 steps=  461 RMS= 0.81556E-03 Markov E=    -406.9358196     t=   222193.4
Qu      56413 E=     -402.5145268861 steps=  805 RMS= 0.86083E-03 Markov E=    -406.9358196     t=   222196.9
Qu      56414 E=     -402.5104219493 steps=  472 RMS= 0.93207E-03 Markov E=    -406.9358196     t=   222198.5
Qu      56415 E=     -402.5104020706 steps=  427 RMS= 0.97149E-03 Markov E=    -402.5104219     t=   222199.9
Qu      56416 E=     -402.9147728471 steps=  493 RMS= 0.93384E-03 Markov E=    -402.5104021     t=   222201.6
Qu      56417 E=     -402.9147280537 steps=  467 RMS= 0.85132E-03 Markov E=    -402.9147728     t=   222203.2
Qu      56418 E=     -402.9180246029 steps=  495 RMS= 0.74395E-03 Markov E=    -402.9147281     t=   222204.9
Qu      56419 E=     -394.8165166263 steps=  609 RMS= 0.94310E-03 Markov E=    -402.9180246     t=   222207.3
Qu      56420 E=     -398.8394972326 steps=  520 RMS= 0.91021E-03 Markov E=    -402.9180246     t=   222209.1
Qu      56421 E=     -392.1865693951 steps=  623 RMS= 0.87129E-03 Markov E=    -402.9180246     t=   222211.6
Qu      56422 E=     1589.0691235469 steps=  766 RMS= 0.94391E-03 Markov E=    -402.9180246     t=   222214.8
Qu      56423 E=     -387.8768440953 steps=  513 RMS= 0.72714E-03 Markov E=    -402.9180246     t=   222216.7
Qu      56424 E=     -405.1035471527 steps=  529 RMS= 0.78332E-03 Markov E=    -402.9180246     t=   222218.6
Qu      56425 E=     -405.1035505477 steps=  449 RMS= 0.74292E-03 Markov E=    -405.1035472     t=   222220.1
Qu      56426 E=     -405.1035250338 steps=  334 RMS= 0.94129E-03 Markov E=    -405.1035505     t=   222221.0
Qu      56427 E=     -405.1035215871 steps=  409 RMS= 0.96975E-03 Markov E=    -405.1035250     t=   222222.3
Qu      56428 E=     -397.2441201924 steps=  873 RMS= 0.94402E-03 Markov E=    -405.1035216     t=   222226.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56429  did not converge
Qu      56429 E=     -389.0401824988 steps=  987 RMS= 0.43895E-02 Markov E=    -405.1035216     t=   222230.7
Qu      56430 E=     -391.8737258215 steps=  695 RMS= 0.98720E-03 Markov E=    -405.1035216     t=   222233.6
WARNING - Quench   56431  did not converge
Qu      56431 E=  1019787.5980660720 steps=10000 RMS= 0.37090E-01 Markov E=    -405.1035216     t=   222289.6
Qu      56432 E=     -402.3682271661 steps=  487 RMS= 0.99756E-03 Markov E=    -405.1035216     t=   222291.3
Qu      56433 E=     -382.3650375637 steps=  519 RMS= 0.91349E-03 Markov E=    -405.1035216     t=   222293.1
Qu      56434 E=     -397.2209969231 steps=  929 RMS= 0.73420E-03 Markov E=    -405.1035216     t=   222297.1
Qu      56435 E=     -389.8767616808 steps=  426 RMS= 0.97326E-03 Markov E=    -405.1035216     t=   222298.5
Qu      56436 E=     -397.2739644782 steps=  857 RMS= 0.94856E-03 Markov E=    -405.1035216     t=   222302.2
Qu      56437 E=     -391.1599782214 steps=  633 RMS= 0.79302E-03 Markov E=    -405.1035216     t=   222304.7
Qu      56438 E=     -381.1966843062 steps=  521 RMS= 0.88224E-03 Markov E=    -405.1035216     t=   222306.5
Qu      56439 E=     -398.0401896606 steps=  428 RMS= 0.96899E-03 Markov E=    -405.1035216     t=   222307.9
Qu      56440 E=     -396.1699686295 steps=  428 RMS= 0.94606E-03 Markov E=    -405.1035216     t=   222309.2
Qu      56441 E=     -405.1034916292 steps=  307 RMS= 0.89577E-03 Markov E=    -405.1035216     t=   222310.1
Qu      56442 E=     -397.2405679808 steps=  580 RMS= 0.93402E-03 Markov E=    -405.1034916     t=   222312.2
Qu      56443 E=     -405.1035249790 steps=  347 RMS= 0.98598E-03 Markov E=    -405.1034916     t=   222313.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56444  did not converge
Qu      56444 E=   557878.1423052545 steps= 5849 RMS= 0.76986E-02 Markov E=    -405.1035250     t=   222346.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56445  did not converge
Qu      56445 E=     -395.6215537783 steps=  993 RMS=  352.61     Markov E=    -405.1035250     t=   222350.6
Qu      56446 E=     -391.6481479651 steps=  567 RMS= 0.92590E-03 Markov E=    -405.1035250     t=   222352.7
Qu      56447 E=     -397.2364408959 steps=  593 RMS= 0.95186E-03 Markov E=    -405.1035250     t=   222355.0
Qu      56448 E=     -401.1678379541 steps=  606 RMS= 0.99934E-03 Markov E=    -405.1035250     t=   222357.3
Qu      56449 E=     -393.2889773612 steps=  433 RMS= 0.99723E-03 Markov E=    -405.1035250     t=   222358.7
Qu      56450 E=     -405.1035393211 steps=  342 RMS= 0.98357E-03 Markov E=    -405.1035250     t=   222359.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      56451 E=     -405.5635113847 steps=  478 RMS= 0.94473E-03 Markov E=    -405.1035393     t=   222361.3
Qu      56452 E=     -405.5634501563 steps=  355 RMS= 0.84282E-03 Markov E=    -405.5635114     t=   222362.4
Qu      56453 E=     -396.1404233830 steps=  384 RMS= 0.98063E-03 Markov E=    -405.5634502     t=   222363.5
Qu      56454 E=     -389.7686635618 steps=  903 RMS= 0.78214E-03 Markov E=    -405.5634502     t=   222367.6
Qu      56455 E=     -395.3110631908 steps=  687 RMS= 0.69701E-03 Markov E=    -405.5634502     t=   222370.4
Qu      56456 E=     -390.7752999894 steps=  774 RMS= 0.93637E-03 Markov E=    -405.5634502     t=   222373.8
Qu      56457 E=     -402.4534498749 steps=  635 RMS= 0.95532E-03 Markov E=    -405.5634502     t=   222376.3
Qu      56458 E=     -393.5861742899 steps=  581 RMS= 0.66052E-03 Markov E=    -405.5634502     t=   222378.6
Qu      56459 E=     -402.4534433018 steps=  707 RMS= 0.94416E-03 Markov E=    -405.5634502     t=   222381.5
Qu      56460 E=     -384.7479920269 steps=  712 RMS= 0.99593E-03 Markov E=    -405.5634502     t=   222384.4
Qu      56461 E=     -390.5688674560 steps=  861 RMS= 0.82104E-03 Markov E=    -405.5634502     t=   222388.1
Qu      56462 E=     -405.5634793172 steps=  380 RMS= 0.96661E-03 Markov E=    -405.5634502     t=   222389.2
Qu      56463 E=     -381.8021330458 steps=  607 RMS= 0.85945E-03 Markov E=    -405.5634793     t=   222391.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56464  did not converge
Qu      56464 E=   557884.7955155342 steps= 6560 RMS= 0.62072E-02 Markov E=    -405.5634793     t=   222428.9
Qu      56465 E=     -405.5635030704 steps=  362 RMS= 0.78670E-03 Markov E=    -405.5634793     t=   222430.0
Qu      56466 E=     -405.5634803570 steps=  388 RMS= 0.98373E-03 Markov E=    -405.5635031     t=   222431.2
Qu      56467 E=     -404.3305504155 steps=  390 RMS= 0.84130E-03 Markov E=    -405.5634804     t=   222432.3
Qu      56468 E=     -405.5634653072 steps=  374 RMS= 0.99831E-03 Markov E=    -405.5634804     t=   222433.5
Qu      56469 E=     -401.6337494279 steps=  642 RMS= 0.53407E-03 Markov E=    -405.5634653     t=   222436.0
Qu      56470 E=     -405.5634747471 steps=  357 RMS= 0.89175E-03 Markov E=    -405.5634653     t=   222437.0
Qu      56471 E=     -384.9086625667 steps= 1218 RMS= 0.72346E-03 Markov E=    -405.5634747     t=   222442.4
Qu      56472 E=     -405.5634735796 steps=  326 RMS= 0.95764E-03 Markov E=    -405.5634747     t=   222443.2
Qu      56473 E=     -396.9426845668 steps=  626 RMS= 0.84902E-03 Markov E=    -405.5634736     t=   222445.7
Qu      56474 E=     -385.0516575608 steps=  482 RMS= 0.95649E-03 Markov E=    -405.5634736     t=   222447.3
Qu      56475 E=     -387.6090238251 steps=  824 RMS= 0.73453E-03 Markov E=    -405.5634736     t=   222450.8
Qu      56476 E=     -405.2715398686 steps=  394 RMS= 0.82757E-03 Markov E=    -405.5634736     t=   222452.0
Qu      56477 E=     -405.2715652223 steps=  341 RMS= 0.88173E-03 Markov E=    -405.2715399     t=   222453.0
Qu      56478 E=     -406.2465505026 steps=  439 RMS= 0.89868E-03 Markov E=    -405.2715652     t=   222454.4
Qu      56479 E=     -390.3796466792 steps=  764 RMS= 0.97364E-03 Markov E=    -406.2465505     t=   222457.7
Qu      56480 E=     -402.4693382176 steps=  713 RMS= 0.80103E-03 Markov E=    -406.2465505     t=   222460.6
Qu      56481 E=     -397.3188892582 steps=  383 RMS= 0.88420E-03 Markov E=    -406.2465505     t=   222461.8
Qu      56482 E=     -403.0781230004 steps=  553 RMS= 0.93130E-03 Markov E=    -406.2465505     t=   222463.8
Qu      56483 E=     -384.3651639060 steps=  640 RMS= 0.84212E-03 Markov E=    -406.2465505     t=   222466.3
Qu      56484 E=     -406.2465532620 steps=  360 RMS= 0.94217E-03 Markov E=    -406.2465505     t=   222467.4
Qu      56485 E=     -402.4694943349 steps=  462 RMS= 0.98335E-03 Markov E=    -406.2465533     t=   222468.9
Qu      56486 E=     -406.9551881323 steps=  391 RMS= 0.83439E-03 Markov E=    -406.2465533     t=   222470.1
Qu      56487 E=     -388.6160501158 steps=  709 RMS= 0.97906E-03 Markov E=    -406.9551881     t=   222473.0
Qu      56488 E=     -406.9551747005 steps=  475 RMS= 0.97041E-03 Markov E=    -406.9551881     t=   222474.7
Qu      56489 E=     -406.9551768500 steps=  442 RMS= 0.97203E-03 Markov E=    -406.9551747     t=   222476.1
Qu      56490 E=     -395.8391413112 steps=  564 RMS= 0.91740E-03 Markov E=    -406.9551769     t=   222478.2
Qu      56491 E=     -394.8905364892 steps=  615 RMS= 0.99523E-03 Markov E=    -406.9551769     t=   222480.6
Qu      56492 E=     -402.1760432151 steps=  422 RMS= 0.93583E-03 Markov E=    -406.9551769     t=   222482.0
Qu      56493 E=     -406.9551639244 steps=  393 RMS= 0.90588E-03 Markov E=    -406.9551769     t=   222483.2
Qu      56494 E=     -391.6833935787 steps=  407 RMS= 0.97826E-03 Markov E=    -406.9551639     t=   222484.5
Qu      56495 E=     -406.9551493816 steps=  456 RMS= 0.96631E-03 Markov E=    -406.9551639     t=   222486.0
Qu      56496 E=     -394.6983508963 steps=  720 RMS= 0.84239E-03 Markov E=    -406.9551494     t=   222488.9
Qu      56497 E=     -406.9551972257 steps=  352 RMS= 0.81354E-03 Markov E=    -406.9551494     t=   222489.9
Qu      56498 E=     -406.9551775271 steps=  396 RMS= 0.87325E-03 Markov E=    -406.9551972     t=   222491.2
Qu      56499 E=     -406.9551756459 steps=  368 RMS= 0.84422E-03 Markov E=    -406.9551775     t=   222492.3
Qu      56500 E=     -390.9040811000 steps=  784 RMS= 0.99018E-03 Markov E=    -406.9551756     t=   222495.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      56501 E=     -393.3488732821 steps=  732 RMS= 0.99715E-03 Markov E=    -406.9551756     t=   222498.7
Qu      56502 E=     -402.1560246015 steps=  491 RMS= 0.68642E-03 Markov E=    -406.9551756     t=   222500.4
Qu      56503 E=     -393.3487868236 steps=  398 RMS= 0.95824E-03 Markov E=    -406.9551756     t=   222501.6
Qu      56504 E=     -406.9551903598 steps=  357 RMS= 0.78598E-03 Markov E=    -406.9551756     t=   222502.7
Qu      56505 E=     -384.3651588078 steps=  649 RMS= 0.76471E-03 Markov E=    -406.9551904     t=   222505.2
Qu      56506 E=     -402.7401088147 steps=  526 RMS= 0.85815E-03 Markov E=    -406.9551904     t=   222507.1
Qu      56507 E=     -406.9551892060 steps=  458 RMS= 0.86252E-03 Markov E=    -406.9551904     t=   222508.7
Qu      56508 E=     -406.9551793619 steps=  370 RMS= 0.80942E-03 Markov E=    -406.9551892     t=   222509.7
Qu      56509 E=     -385.5463467688 steps=  684 RMS= 0.66249E-03 Markov E=    -406.9551794     t=   222512.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56510  did not converge
Qu      56510 E=   418580.9477649365 steps= 5443 RMS= 0.13729E-02 Markov E=    -406.9551794     t=   222543.3
Qu      56511 E=     -406.9551560911 steps=  321 RMS= 0.96574E-03 Markov E=    -406.9551794     t=   222544.2
Qu      56512 E=     -402.1559849935 steps=  428 RMS= 0.94547E-03 Markov E=    -406.9551561     t=   222545.5
Qu      56513 E=     -384.2208390485 steps=  593 RMS= 0.82004E-03 Markov E=    -406.9551561     t=   222547.7
Qu      56514 E=     -387.6935747677 steps=  652 RMS= 0.75732E-03 Markov E=    -406.9551561     t=   222550.3
Qu      56515 E=     -402.1560244640 steps=  532 RMS= 0.87447E-03 Markov E=    -406.9551561     t=   222552.2
Qu      56516 E=     -394.1151651598 steps=  823 RMS= 0.84348E-03 Markov E=    -406.9551561     t=   222555.6
Qu      56517 E=     -406.9551826867 steps=  417 RMS= 0.77796E-03 Markov E=    -406.9551561     t=   222556.9
Qu      56518 E=     -392.2483752061 steps=  708 RMS= 0.89390E-03 Markov E=    -406.9551827     t=   222559.7
Qu      56519 E=     -395.7255030375 steps=  625 RMS= 0.51838E-03 Markov E=    -406.9551827     t=   222562.1
Qu      56520 E=     -390.2655691764 steps=  558 RMS= 0.80656E-03 Markov E=    -406.9551827     t=   222564.2
Qu      56521 E=     -395.0897388667 steps=  496 RMS= 0.61947E-03 Markov E=    -406.9551827     t=   222565.9
Qu      56522 E=     -402.1559965608 steps=  553 RMS= 0.85903E-03 Markov E=    -406.9551827     t=   222567.9
Qu      56523 E=     -397.0395758127 steps=  497 RMS= 0.92032E-03 Markov E=    -406.9551827     t=   222569.6
Qu      56524 E=     -364.7933991712 steps=  577 RMS= 0.98925E-03 Markov E=    -406.9551827     t=   222571.8
Qu      56525 E=     -394.6694337570 steps=  574 RMS= 0.81160E-03 Markov E=    -406.9551827     t=   222574.0
Qu      56526 E=     -402.1560123551 steps=  478 RMS= 0.87884E-03 Markov E=    -406.9551827     t=   222575.6
Qu      56527 E=     -402.1560142229 steps=  426 RMS= 0.96611E-03 Markov E=    -406.9551827     t=   222577.0
Qu      56528 E=     -396.6890407063 steps=  520 RMS= 0.87307E-03 Markov E=    -406.9551827     t=   222578.9
Qu      56529 E=     -396.5298242779 steps=  578 RMS= 0.95032E-03 Markov E=    -406.9551827     t=   222581.2
Qu      56530 E=     -402.1560148450 steps=  466 RMS= 0.99676E-03 Markov E=    -406.9551827     t=   222582.7
Qu      56531 E=     -402.1484961237 steps=  827 RMS= 0.96840E-03 Markov E=    -406.9551827     t=   222586.3
Qu      56532 E=     -388.8533128265 steps=  544 RMS= 0.74336E-03 Markov E=    -406.9551827     t=   222588.3
Qu      56533 E=     -398.3926625612 steps=  762 RMS= 0.94628E-03 Markov E=    -406.9551827     t=   222591.6
Qu      56534 E=     -406.9552062646 steps= 1079 RMS= 0.64549E-03 Markov E=    -406.9551827     t=   222596.6
Qu      56535 E=     -406.9551969314 steps=  438 RMS= 0.88344E-03 Markov E=    -406.9552063     t=   222598.0
Qu      56536 E=     -365.4436078814 steps=  813 RMS= 0.94594E-03 Markov E=    -406.9551969     t=   222601.6
Qu      56537 E=     -406.9551824256 steps=  471 RMS= 0.85290E-03 Markov E=    -406.9551969     t=   222603.2
Qu      56538 E=     2098.3238623436 steps=  554 RMS= 0.98693E-03 Markov E=    -406.9551824     t=   222605.3
Qu      56539 E=     -384.1822140073 steps=  914 RMS= 0.84043E-03 Markov E=    -406.9551824     t=   222609.3
Qu      56540 E=     -402.1560026322 steps=  371 RMS= 0.97410E-03 Markov E=    -406.9551824     t=   222610.4
Qu      56541 E=     -400.6519800052 steps=  487 RMS= 0.99958E-03 Markov E=    -406.9551824     t=   222612.1
WARNING - Quench   56542  did not converge
Qu      56542 E=  1032265.1916711620 steps=10000 RMS=  2.7736     Markov E=    -406.9551824     t=   222668.7
Qu      56543 E=     -399.7428687468 steps=  415 RMS= 0.88967E-03 Markov E=    -406.9551824     t=   222670.0
Qu      56544 E=     -401.8375699276 steps=  646 RMS= 0.85207E-03 Markov E=    -406.9551824     t=   222672.4
Qu      56545 E=     -395.0900015275 steps=  740 RMS= 0.78054E-03 Markov E=    -406.9551824     t=   222675.5
Qu      56546 E=     -401.8876501827 steps=  567 RMS= 0.95170E-03 Markov E=    -406.9551824     t=   222677.6
Qu      56547 E=     -406.9551810121 steps=  372 RMS= 0.99555E-03 Markov E=    -406.9551824     t=   222678.7
Qu      56548 E=     -406.9551730865 steps=  372 RMS= 0.98214E-03 Markov E=    -406.9551810     t=   222679.8
Qu      56549 E=     -406.9551516221 steps=  460 RMS= 0.82334E-03 Markov E=    -406.9551731     t=   222681.3
Qu      56550 E=     -406.9551826646 steps= 1015 RMS= 0.79449E-03 Markov E=    -406.9551516     t=   222685.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      56551 E=     -402.1559992186 steps=  413 RMS= 0.98923E-03 Markov E=    -406.9551827     t=   222687.2
Qu      56552 E=     -374.9592674287 steps=  438 RMS= 0.99869E-03 Markov E=    -406.9551827     t=   222688.6
Qu      56553 E=     -402.1559890882 steps=  598 RMS= 0.85582E-03 Markov E=    -406.9551827     t=   222690.9
Qu      56554 E=     -379.2249319702 steps=  555 RMS= 0.99421E-03 Markov E=    -406.9551827     t=   222692.9
Qu      56555 E=     -406.9551520364 steps=  364 RMS= 0.83213E-03 Markov E=    -406.9551827     t=   222694.0
WARNING - Quench   56556  did not converge
Qu      56556 E=   414862.5693167018 steps=10000 RMS= 0.53429E-02 Markov E=    -406.9551520     t=   222750.9
Qu      56557 E=     -402.1560100734 steps=  534 RMS= 0.98229E-03 Markov E=    -406.9551520     t=   222752.8
Qu      56558 E=     2109.1335202279 steps=  783 RMS= 0.95931E-03 Markov E=    -406.9551520     t=   222756.2
Qu      56559 E=     -388.6160839043 steps=  584 RMS= 0.86840E-03 Markov E=    -406.9551520     t=   222758.4
Qu      56560 E=     -393.1900977670 steps=  954 RMS= 0.79961E-03 Markov E=    -406.9551520     t=   222762.7
Qu      56561 E=     -402.1671884861 steps=  626 RMS= 0.99291E-03 Markov E=    -406.9551520     t=   222765.0
Qu      56562 E=     -371.0378338317 steps=  802 RMS= 0.89034E-03 Markov E=    -406.9551520     t=   222768.4
Qu      56563 E=     -397.4240984460 steps=  421 RMS= 0.91682E-03 Markov E=    -406.9551520     t=   222769.8
Qu      56564 E=     -402.1166251429 steps=  731 RMS= 0.97155E-03 Markov E=    -406.9551520     t=   222772.8
Qu      56565 E=     -380.3119988120 steps=  435 RMS= 0.96040E-03 Markov E=    -406.9551520     t=   222774.2
Qu      56566 E=     -402.1559745195 steps=  500 RMS= 0.82538E-03 Markov E=    -406.9551520     t=   222776.0
Qu      56567 E=     -406.9552365714 steps=  671 RMS= 0.83167E-03 Markov E=    -406.9551520     t=   222778.7
Qu      56568 E=     -391.3555407779 steps=  501 RMS= 0.88433E-03 Markov E=    -406.9552366     t=   222780.5
Qu      56569 E=     -406.9551648744 steps=  379 RMS= 0.95763E-03 Markov E=    -406.9552366     t=   222781.7
Qu      56570 E=     -406.5969487497 steps=  373 RMS= 0.81610E-03 Markov E=    -406.9551649     t=   222782.8
Qu      56571 E=     -406.5969524836 steps=  476 RMS= 0.76282E-03 Markov E=    -406.5969487     t=   222784.4
Qu      56572 E=     -406.5969303051 steps=  352 RMS= 0.87905E-03 Markov E=    -406.5969525     t=   222785.4
Qu      56573 E=     -402.0520325257 steps=  432 RMS= 0.89716E-03 Markov E=    -406.5969303     t=   222786.9
Qu      56574 E=     -402.1560209614 steps=  578 RMS= 0.97975E-03 Markov E=    -406.5969303     t=   222789.0
Qu      56575 E=     -406.5969468626 steps=  621 RMS= 0.95504E-03 Markov E=    -406.5969303     t=   222791.5
Qu      56576 E=     -402.0595400967 steps=  535 RMS= 0.96872E-03 Markov E=    -406.5969469     t=   222793.4
Qu      56577 E=     -385.7084387417 steps=  614 RMS= 0.99936E-03 Markov E=    -406.5969469     t=   222795.8
Qu      56578 E=     -397.9279039233 steps=  624 RMS= 0.86481E-03 Markov E=    -406.5969469     t=   222798.3
Qu      56579 E=     -397.6848758542 steps=  479 RMS= 0.86321E-03 Markov E=    -406.5969469     t=   222799.9
Qu      56580 E=     -402.1560118627 steps=  497 RMS= 0.96882E-03 Markov E=    -406.5969469     t=   222801.7
Qu      56581 E=     -389.1599030086 steps=  443 RMS= 0.90218E-03 Markov E=    -406.5969469     t=   222803.1
Qu      56582 E=     -396.5298285141 steps=  791 RMS= 0.83553E-03 Markov E=    -406.5969469     t=   222806.5
Qu      56583 E=     -406.9551711241 steps=  433 RMS= 0.88006E-03 Markov E=    -406.5969469     t=   222807.9
Qu      56584 E=     -406.9551863142 steps=  487 RMS= 0.90392E-03 Markov E=    -406.9551711     t=   222809.6
Qu      56585 E=     -394.6983406644 steps=  622 RMS= 0.80736E-03 Markov E=    -406.9551863     t=   222812.0
Qu      56586 E=     -400.2418197270 steps=  830 RMS= 0.63739E-03 Markov E=    -406.9551863     t=   222815.5
Qu      56587 E=     -402.1559730908 steps=  504 RMS= 0.99656E-03 Markov E=    -406.9551863     t=   222817.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56588  did not converge
Qu      56588 E=   418581.2445282517 steps= 7896 RMS= 0.48416E-02 Markov E=    -406.9551863     t=   222862.2
Qu      56589 E=     -406.9551830810 steps=  345 RMS= 0.61817E-03 Markov E=    -406.9551863     t=   222863.2
Qu      56590 E=     -391.5472819240 steps=  787 RMS= 0.96217E-03 Markov E=    -406.9551831     t=   222866.6
Qu      56591 E=     -406.9551941185 steps=  389 RMS= 0.77938E-03 Markov E=    -406.9551831     t=   222867.8
Qu      56592 E=     -389.0834273676 steps=  564 RMS= 0.97758E-03 Markov E=    -406.9551941     t=   222869.9
Qu      56593 E=     -395.0899996583 steps=  506 RMS= 0.72083E-03 Markov E=    -406.9551941     t=   222871.7
Qu      56594 E=     -406.9551679946 steps=  350 RMS= 0.88788E-03 Markov E=    -406.9551941     t=   222872.7
Qu      56595 E=     -396.5792537558 steps=  376 RMS= 0.95552E-03 Markov E=    -406.9551680     t=   222873.8
Qu      56596 E=     -406.9806967102 steps=  850 RMS= 0.72141E-03 Markov E=    -406.9551680     t=   222877.5
Qu      56597 E=     -406.9991623203 steps=  781 RMS= 0.95764E-03 Markov E=    -406.9806967     t=   222880.8
Qu      56598 E=     -390.8768653206 steps=  731 RMS= 0.88382E-03 Markov E=    -406.9991623     t=   222883.8
Qu      56599 E=     -406.5969578032 steps=  484 RMS= 0.97681E-03 Markov E=    -406.9991623     t=   222885.4
Qu      56600 E=     -393.3101348267 steps=  526 RMS= 0.91158E-03 Markov E=    -406.5969578     t=   222887.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
WARNING - Quench   56601  did not converge
Qu      56601 E=  2740809.9927522540 steps=10000 RMS= 0.55617E-01 Markov E=    -406.5969578     t=   222944.0
Qu      56602 E=     -402.1560093680 steps=  508 RMS= 0.87692E-03 Markov E=    -406.5969578     t=   222945.8
Qu      56603 E=     -402.1559837977 steps=  578 RMS= 0.89844E-03 Markov E=    -406.5969578     t=   222947.9
Qu      56604 E=     -406.5969401495 steps=  405 RMS= 0.91954E-03 Markov E=    -406.5969578     t=   222949.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56605  did not converge
Qu      56605 E=   407361.0878684741 steps= 6013 RMS= 0.29645E-02 Markov E=    -406.5969401     t=   222983.0
Qu      56606 E=     -396.5779283723 steps=  627 RMS= 0.96711E-03 Markov E=    -406.5969401     t=   222985.5
Qu      56607 E=     -406.5969447582 steps=  558 RMS= 0.90565E-03 Markov E=    -406.5969401     t=   222987.5
Qu      56608 E=     -406.5969056297 steps=  383 RMS= 0.85217E-03 Markov E=    -406.5969448     t=   222988.7
Qu      56609 E=     -406.5969864578 steps=  469 RMS= 0.81371E-03 Markov E=    -406.5969056     t=   222990.3
Qu      56610 E=     -396.5298360491 steps=  465 RMS= 0.97487E-03 Markov E=    -406.5969865     t=   222991.8
Qu      56611 E=     -387.8567354889 steps=  787 RMS= 0.74574E-03 Markov E=    -406.5969865     t=   222995.2
Qu      56612 E=     -406.5969594381 steps=  687 RMS= 0.65970E-03 Markov E=    -406.5969865     t=   222998.1
Qu      56613 E=     -382.0037443176 steps= 1030 RMS= 0.60064E-03 Markov E=    -406.5969594     t=   223002.6
Qu      56614 E=     -394.8905458481 steps=  633 RMS= 0.96008E-03 Markov E=    -406.5969594     t=   223005.2
Qu      56615 E=     -402.1560111163 steps=  503 RMS= 0.99998E-03 Markov E=    -406.5969594     t=   223006.9
Qu      56616 E=     -391.1198637611 steps=  543 RMS= 0.74955E-03 Markov E=    -406.5969594     t=   223009.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56617  did not converge
Qu      56617 E=   418578.5520082124 steps= 8650 RMS= 0.28740E-02 Markov E=    -406.5969594     t=   223057.1
Qu      56618 E=     2112.3346979263 steps=  636 RMS= 0.95206E-03 Markov E=    -406.5969594     t=   223059.5
Qu      56619 E=     -406.5969959172 steps=  449 RMS= 0.91038E-03 Markov E=    -406.5969594     t=   223060.9
Qu      56620 E=     -396.5298258984 steps=  453 RMS= 0.77952E-03 Markov E=    -406.5969959     t=   223062.4
Qu      56621 E=     -402.0691023257 steps=  450 RMS= 0.93142E-03 Markov E=    -406.5969959     t=   223063.8
Qu      56622 E=     -395.4284297585 steps=  433 RMS= 0.95283E-03 Markov E=    -406.5969959     t=   223065.2
Qu      56623 E=     -390.9589499662 steps=  618 RMS= 0.90216E-03 Markov E=    -406.5969959     t=   223067.5
Qu      56624 E=     -405.5634963822 steps=  386 RMS= 0.91410E-03 Markov E=    -406.5969959     t=   223068.7
Qu      56625 E=     -397.6848630055 steps=  458 RMS= 0.97630E-03 Markov E=    -406.5969959     t=   223070.2
Qu      56626 E=     -406.5969550909 steps=  457 RMS= 0.90294E-03 Markov E=    -406.5969959     t=   223071.6
WARNING - Quench   56627  did not converge
Qu      56627 E=  1644843.4472871650 steps=10000 RMS= 0.38244     Markov E=    -406.5969551     t=   223126.1
Qu      56628 E=     -397.1896285823 steps=  597 RMS= 0.92081E-03 Markov E=    -406.5969551     t=   223128.4
Qu      56629 E=     -395.0673660410 steps=  586 RMS= 0.96744E-03 Markov E=    -406.5969551     t=   223130.5
Qu      56630 E=     -402.0595020620 steps=  666 RMS= 0.78990E-03 Markov E=    -406.5969551     t=   223133.1
Qu      56631 E=     -402.0520182353 steps=  400 RMS= 0.99609E-03 Markov E=    -406.5969551     t=   223134.3
Qu      56632 E=     -403.3375135166 steps=  404 RMS= 0.86647E-03 Markov E=    -406.5969551     t=   223135.5
Qu      56633 E=     -406.5969469740 steps=  672 RMS= 0.84719E-03 Markov E=    -406.5969551     t=   223138.2
Qu      56634 E=     -386.3853661217 steps=  680 RMS= 0.71212E-03 Markov E=    -406.5969470     t=   223140.8
Qu      56635 E=     -385.3694350463 steps=  617 RMS= 0.61485E-03 Markov E=    -406.5969470     t=   223143.2
Qu      56636 E=     -402.1559490548 steps=  700 RMS= 0.92909E-03 Markov E=    -406.5969470     t=   223145.9
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56637  did not converge
Qu      56637 E=   912838.0335265577 steps= 5426 RMS= 0.11175     Markov E=    -406.5969470     t=   223175.3
Qu      56638 E=     -392.1056642448 steps=  670 RMS= 0.94277E-03 Markov E=    -406.5969470     t=   223178.0
Qu      56639 E=     -402.0520519162 steps=  465 RMS= 0.84246E-03 Markov E=    -406.5969470     t=   223179.5
Qu      56640 E=     -406.5969383832 steps=  327 RMS= 0.95359E-03 Markov E=    -406.5969470     t=   223180.4
Qu      56641 E=     -387.3393613368 steps=  751 RMS= 0.82735E-03 Markov E=    -406.5969384     t=   223183.3
Qu      56642 E=     -369.3099358700 steps=  974 RMS= 0.76924E-03 Markov E=    -406.5969384     t=   223188.7
Qu      56643 E=     -402.0520320499 steps=  442 RMS= 0.92557E-03 Markov E=    -406.5969384     t=   223190.1
Qu      56644 E=     -406.5969806802 steps=  541 RMS= 0.91437E-03 Markov E=    -406.5969384     t=   223192.0
Qu      56645 E=     -392.8767571382 steps=  368 RMS= 0.86721E-03 Markov E=    -406.5969807     t=   223193.1
Qu      56646 E=     -406.5969406991 steps=  424 RMS= 0.92844E-03 Markov E=    -406.5969807     t=   223194.4
Qu      56647 E=     -391.9020560385 steps=  660 RMS= 0.65421E-03 Markov E=    -406.5969407     t=   223197.0
Qu      56648 E=     -396.8116337306 steps=  477 RMS= 0.79876E-03 Markov E=    -406.5969407     t=   223198.6
Qu      56649 E=     -384.8099044038 steps=  590 RMS= 0.91589E-03 Markov E=    -406.5969407     t=   223200.7
Qu      56650 E=     -406.5969523520 steps=  447 RMS= 0.96789E-03 Markov E=    -406.5969407     t=   223202.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      56651 E=     -406.5969489998 steps=  404 RMS= 0.97928E-03 Markov E=    -406.5969524     t=   223203.3
Qu      56652 E=     -397.6848826359 steps=  515 RMS= 0.53345E-03 Markov E=    -406.5969490     t=   223205.1
Qu      56653 E=     -400.4852657227 steps=  563 RMS= 0.88839E-03 Markov E=    -406.5969490     t=   223207.2
Qu      56654 E=     -402.1560059646 steps=  513 RMS= 0.87792E-03 Markov E=    -406.5969490     t=   223209.0
Qu      56655 E=     -385.5043809373 steps=  718 RMS= 0.86697E-03 Markov E=    -406.5969490     t=   223211.8
Qu      56656 E=     -396.5298268277 steps=  458 RMS= 0.94624E-03 Markov E=    -406.5969490     t=   223213.3
Qu      56657 E=     -402.0520489660 steps=  466 RMS= 0.99500E-03 Markov E=    -406.5969490     t=   223214.8
Qu      56658 E=     -386.2771902056 steps=  448 RMS= 0.92472E-03 Markov E=    -406.5969490     t=   223216.2
Qu      56659 E=     -398.5621169771 steps=  481 RMS= 0.97120E-03 Markov E=    -406.5969490     t=   223217.9
Qu      56660 E=     -402.0520247151 steps=  518 RMS= 0.94913E-03 Markov E=    -406.5969490     t=   223219.7
Qu      56661 E=     -406.5969497542 steps=  332 RMS= 0.89276E-03 Markov E=    -406.5969490     t=   223220.6
Qu      56662 E=     -382.3510243672 steps=  590 RMS= 0.84961E-03 Markov E=    -406.5969498     t=   223222.7
Qu      56663 E=     -406.5969348678 steps=  407 RMS= 0.95621E-03 Markov E=    -406.5969498     t=   223224.0
Qu      56664 E=     -380.2151845151 steps=  576 RMS= 0.97930E-03 Markov E=    -406.5969349     t=   223226.1
Qu      56665 E=     -384.0277665057 steps=  836 RMS= 0.99955E-03 Markov E=    -406.5969349     t=   223229.6
Qu      56666 E=     -382.3510154394 steps=  619 RMS= 0.91088E-03 Markov E=    -406.5969349     t=   223231.9
Qu      56667 E=     -406.5969250305 steps=  321 RMS= 0.90446E-03 Markov E=    -406.5969349     t=   223232.8
Qu      56668 E=     -402.0520292517 steps=  478 RMS= 0.96013E-03 Markov E=    -406.5969250     t=   223234.4
Qu      56669 E=     -402.1560114312 steps=  567 RMS= 0.87480E-03 Markov E=    -406.5969250     t=   223236.5
Qu      56670 E=     -402.0520479559 steps=  374 RMS= 0.96345E-03 Markov E=    -406.5969250     t=   223237.6
Qu      56671 E=     -396.3526827485 steps=  524 RMS= 0.89798E-03 Markov E=    -406.5969250     t=   223239.4
Qu      56672 E=     -406.5968951931 steps=  295 RMS= 0.96522E-03 Markov E=    -406.5969250     t=   223240.2
Qu      56673 E=     -406.5969298818 steps=  420 RMS= 0.83943E-03 Markov E=    -406.5968952     t=   223241.5
Qu      56674 E=     -396.1511433934 steps=  740 RMS= 0.92023E-03 Markov E=    -406.5969299     t=   223244.5
Qu      56675 E=     -406.5969498658 steps=  379 RMS= 0.87054E-03 Markov E=    -406.5969299     t=   223245.6
Qu      56676 E=     -402.0520538370 steps=  447 RMS= 0.93492E-03 Markov E=    -406.5969499     t=   223247.1
Qu      56677 E=     -380.8086122410 steps=  445 RMS= 0.74924E-03 Markov E=    -406.5969499     t=   223248.5
Qu      56678 E=     -402.1559968455 steps=  585 RMS= 0.88162E-03 Markov E=    -406.5969499     t=   223250.6
Qu      56679 E=     -406.5969188874 steps=  338 RMS= 0.97594E-03 Markov E=    -406.5969499     t=   223251.6
Qu      56680 E=     -406.5969467017 steps=  430 RMS= 0.92409E-03 Markov E=    -406.5969189     t=   223253.0
Qu      56681 E=     -406.5969282958 steps=  453 RMS= 0.89693E-03 Markov E=    -406.5969467     t=   223254.4
Qu      56682 E=     -396.7190777388 steps=  488 RMS= 0.89767E-03 Markov E=    -406.5969283     t=   223256.1
Qu      56683 E=     -406.5969449212 steps=  368 RMS= 0.82828E-03 Markov E=    -406.5969283     t=   223257.1
Qu      56684 E=     -403.9209704648 steps=  517 RMS= 0.94059E-03 Markov E=    -406.5969449     t=   223258.9
Qu      56685 E=     -403.9209751656 steps=  352 RMS= 0.90666E-03 Markov E=    -403.9209705     t=   223259.9
Qu      56686 E=     -403.9209719025 steps=  394 RMS= 0.82888E-03 Markov E=    -403.9209752     t=   223261.1
Qu      56687 E=     -395.8421725103 steps=  805 RMS= 0.93000E-03 Markov E=    -403.9209719     t=   223264.5
Qu      56688 E=     -403.9209548078 steps=  455 RMS= 0.95845E-03 Markov E=    -403.9209719     t=   223265.9
Qu      56689 E=     -403.9209261743 steps=  362 RMS= 0.94677E-03 Markov E=    -403.9209548     t=   223267.0
Qu      56690 E=     -394.0174680093 steps=  811 RMS= 0.98343E-03 Markov E=    -403.9209262     t=   223270.3
Qu      56691 E=     -395.9596649709 steps=  532 RMS= 0.93918E-03 Markov E=    -403.9209262     t=   223272.2
Qu      56692 E=     -403.9209537474 steps=  340 RMS= 0.68308E-03 Markov E=    -403.9209262     t=   223273.1
Qu      56693 E=     -396.4903905394 steps=  397 RMS= 0.92682E-03 Markov E=    -403.9209537     t=   223274.3
Qu      56694 E=     -394.7449712064 steps=  503 RMS= 0.86754E-03 Markov E=    -403.9209537     t=   223276.0
Qu      56695 E=     -396.5906333643 steps=  573 RMS= 0.81565E-03 Markov E=    -403.9209537     t=   223278.1
Qu      56696 E=     -403.9209685002 steps=  332 RMS= 0.65684E-03 Markov E=    -403.9209537     t=   223279.1
Qu      56697 E=     -404.1766266379 steps=  681 RMS= 0.96442E-03 Markov E=    -403.9209685     t=   223281.7
Qu      56698 E=     -395.6475764461 steps=  503 RMS= 0.95538E-03 Markov E=    -404.1766266     t=   223283.5
Qu      56699 E=     -404.0827097621 steps=  308 RMS= 0.99177E-03 Markov E=    -404.1766266     t=   223284.3
Qu      56700 E=     -404.0827109512 steps=  473 RMS= 0.95450E-03 Markov E=    -404.0827098     t=   223285.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      56701 E=     -394.7449749889 steps=  488 RMS= 0.90746E-03 Markov E=    -404.0827110     t=   223287.5
Qu      56702 E=     -395.8293997308 steps=  540 RMS= 0.96098E-03 Markov E=    -404.0827110     t=   223289.5
Qu      56703 E=     -388.8860923367 steps=  766 RMS= 0.60644E-03 Markov E=    -404.0827110     t=   223292.7
Qu      56704 E=     -395.8293942181 steps=  443 RMS= 0.88529E-03 Markov E=    -404.0827110     t=   223294.1
Qu      56705 E=     -404.0827070500 steps=  272 RMS= 0.99227E-03 Markov E=    -404.0827110     t=   223294.8
Qu      56706 E=     -384.7699426094 steps=  672 RMS= 0.87761E-03 Markov E=    -404.0827071     t=   223297.5
Qu      56707 E=     -392.1982307229 steps=  821 RMS= 0.78620E-03 Markov E=    -404.0827071     t=   223300.8
Qu      56708 E=     -380.1348586863 steps=  767 RMS= 0.73340E-03 Markov E=    -404.0827071     t=   223303.9
Qu      56709 E=     -395.8293047070 steps=  353 RMS= 0.97481E-03 Markov E=    -404.0827071     t=   223304.9
Qu      56710 E=     -399.6249811392 steps=  441 RMS= 0.95497E-03 Markov E=    -404.0827071     t=   223306.4
Qu      56711 E=     -396.3370575294 steps=  420 RMS= 0.80728E-03 Markov E=    -404.0827071     t=   223307.7
Qu      56712 E=     -389.1520421742 steps=  904 RMS= 0.57459E-03 Markov E=    -404.0827071     t=   223311.5
Qu      56713 E=     -395.8293096915 steps=  697 RMS= 0.86352E-03 Markov E=    -404.0827071     t=   223314.3
Qu      56714 E=     -404.0827073676 steps=  390 RMS= 0.85676E-03 Markov E=    -404.0827071     t=   223315.4
Qu      56715 E=     -393.2115578807 steps=  812 RMS= 0.88703E-03 Markov E=    -404.0827074     t=   223318.9
Qu      56716 E=     -404.0827114231 steps=  309 RMS= 0.90453E-03 Markov E=    -404.0827074     t=   223319.7
Qu      56717 E=     -395.9348094941 steps=  675 RMS= 0.97628E-03 Markov E=    -404.0827114     t=   223322.3
Qu      56718 E=     -395.6475836028 steps=  543 RMS= 0.79930E-03 Markov E=    -404.0827114     t=   223324.2
Qu      56719 E=     -394.7449701651 steps=  582 RMS= 0.92026E-03 Markov E=    -404.0827114     t=   223326.4
Qu      56720 E=     -369.2308625025 steps=  611 RMS= 0.87383E-03 Markov E=    -404.0827114     t=   223328.7
Qu      56721 E=     -389.8178719881 steps=  534 RMS= 0.88413E-03 Markov E=    -404.0827114     t=   223330.5
Qu      56722 E=     -404.0827084968 steps=  430 RMS= 0.97800E-03 Markov E=    -404.0827114     t=   223331.9
Qu      56723 E=     -387.6070811409 steps=  418 RMS= 0.87275E-03 Markov E=    -404.0827085     t=   223333.2
Qu      56724 E=     -404.0826947696 steps=  505 RMS= 0.95293E-03 Markov E=    -404.0827085     t=   223334.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56725  did not converge
Qu      56725 E=  1644855.9234645760 steps= 5896 RMS= 0.15996E-01 Markov E=    -404.0826948     t=   223366.9
Qu      56726 E=     -404.0826598433 steps=  310 RMS= 0.92415E-03 Markov E=    -404.0826948     t=   223367.7
Qu      56727 E=     -394.7449456311 steps=  442 RMS= 0.81892E-03 Markov E=    -404.0826598     t=   223369.1
Qu      56728 E=     -395.0359551850 steps=  579 RMS= 0.97092E-03 Markov E=    -404.0826598     t=   223371.3
Qu      56729 E=     -404.0826998743 steps=  431 RMS= 0.85865E-03 Markov E=    -404.0826598     t=   223372.6
Qu      56730 E=     -391.1930302867 steps=  482 RMS= 0.76358E-03 Markov E=    -404.0826999     t=   223374.2
Qu      56731 E=     -404.1105770665 steps=  793 RMS= 0.87238E-03 Markov E=    -404.0826999     t=   223377.4
Qu      56732 E=     -394.7449031253 steps=  559 RMS= 0.87428E-03 Markov E=    -404.1105771     t=   223379.4
Qu      56733 E=     -396.6397823295 steps=  420 RMS= 0.78672E-03 Markov E=    -404.1105771     t=   223380.7
Qu      56734 E=     -395.8293847578 steps=  474 RMS= 0.90907E-03 Markov E=    -404.1105771     t=   223382.3
Qu      56735 E=     -404.0827222480 steps=  437 RMS= 0.99040E-03 Markov E=    -404.1105771     t=   223383.6
Qu      56736 E=     -395.8293929307 steps=  474 RMS= 0.98046E-03 Markov E=    -404.0827222     t=   223385.2
Qu      56737 E=     -404.0862483938 steps=  487 RMS= 0.88048E-03 Markov E=    -404.0827222     t=   223386.8
Qu      56738 E=     -395.6475864063 steps=  521 RMS= 0.98487E-03 Markov E=    -404.0862484     t=   223388.6
Qu      56739 E=     -404.0827159645 steps=  368 RMS= 0.93906E-03 Markov E=    -404.0862484     t=   223389.6
Qu      56740 E=     -394.4848663383 steps=  467 RMS= 0.82545E-03 Markov E=    -404.0827160     t=   223391.1
Qu      56741 E=     -394.7449444814 steps=  636 RMS= 0.92635E-03 Markov E=    -404.0827160     t=   223393.6
Qu      56742 E=     -404.0827185912 steps=  434 RMS= 0.91713E-03 Markov E=    -404.0827160     t=   223394.9
Qu      56743 E=     -404.0834977302 steps=  561 RMS= 0.89561E-03 Markov E=    -404.0827186     t=   223396.9
Qu      56744 E=     -404.0826959061 steps=  325 RMS= 0.94536E-03 Markov E=    -404.0834977     t=   223397.8
Qu      56745 E=   160039.3355349052 steps= 3848 RMS= 0.99629E-03 Markov E=    -404.0826959     t=   223418.0
Qu      56746 E=     -395.8293524811 steps=  592 RMS= 0.91739E-03 Markov E=    -404.0826959     t=   223420.2
Qu      56747 E=     -406.5969224294 steps=  444 RMS= 0.97539E-03 Markov E=    -404.0826959     t=   223421.6
Qu      56748 E=     -387.7359773783 steps=  728 RMS= 0.94096E-03 Markov E=    -406.5969224     t=   223424.5
Qu      56749 E=     -396.7188293425 steps=  759 RMS= 0.85308E-03 Markov E=    -406.5969224     t=   223427.6
Qu      56750 E=     -402.1560123982 steps=  497 RMS= 0.98708E-03 Markov E=    -406.5969224     t=   223429.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      56751 E=     -382.4714888278 steps=  734 RMS= 0.75524E-03 Markov E=    -406.5969224     t=   223432.1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56752  did not converge
Qu      56752 E=   401910.8099971585 steps= 8318 RMS= 0.11407E-01 Markov E=    -406.5969224     t=   223478.5
Qu      56753 E=     -402.0520416786 steps=  442 RMS= 0.80796E-03 Markov E=    -406.5969224     t=   223479.9
Qu      56754 E=     -402.0520507850 steps=  408 RMS= 0.90341E-03 Markov E=    -406.5969224     t=   223481.2
Qu      56755 E=     -402.0520490627 steps=  340 RMS= 0.93410E-03 Markov E=    -402.0520508     t=   223482.1
Qu      56756 E=     -402.0520577214 steps=  451 RMS= 0.95874E-03 Markov E=    -402.0520491     t=   223483.6
Qu      56757 E=     -402.0532027334 steps=  498 RMS= 0.98949E-03 Markov E=    -402.0520577     t=   223485.3
Qu      56758 E=     -402.0520554161 steps=  424 RMS= 0.81933E-03 Markov E=    -402.0532027     t=   223486.6
Qu      56759 E=     -402.1681396580 steps=  646 RMS= 0.74760E-03 Markov E=    -402.0520554     t=   223489.1
Qu      56760 E=     -398.3750335420 steps=  488 RMS= 0.74032E-03 Markov E=    -402.1681397     t=   223490.8
Qu      56761 E=     -406.9551789967 steps=  424 RMS= 0.96427E-03 Markov E=    -402.1681397     t=   223492.1
Qu      56762 E=     -399.7428614967 steps=  388 RMS= 0.96757E-03 Markov E=    -406.9551790     t=   223493.3
Qu      56763 E=     -406.2465553446 steps=  556 RMS= 0.74408E-03 Markov E=    -406.9551790     t=   223495.3
Qu      56764 E=     -402.4695978270 steps=  628 RMS= 0.99081E-03 Markov E=    -406.2465553     t=   223497.7
Qu      56765 E=     2110.1929860944 steps=  803 RMS= 0.68738E-03 Markov E=    -406.2465553     t=   223501.0
Qu      56766 E=     -402.4534650644 steps=  416 RMS= 0.97544E-03 Markov E=    -406.2465553     t=   223502.3
Qu      56767 E=     -395.8653431962 steps=  799 RMS= 0.79675E-03 Markov E=    -406.2465553     t=   223505.6
Qu      56768 E=     -402.4534768920 steps=  481 RMS= 0.99748E-03 Markov E=    -406.2465553     t=   223507.3
Qu      56769 E=     -402.4534621927 steps=  529 RMS= 0.98517E-03 Markov E=    -406.2465553     t=   223509.1
Qu      56770 E=     -406.2465501767 steps=  327 RMS= 0.97979E-03 Markov E=    -406.2465553     t=   223510.0
Qu      56771 E=     -406.2465444485 steps=  471 RMS= 0.72886E-03 Markov E=    -406.2465502     t=   223511.6
Qu      56772 E=     -402.3455875328 steps=  818 RMS= 0.98245E-03 Markov E=    -406.2465444     t=   223514.9
Qu      56773 E=     3273.0192931811 steps=  703 RMS= 0.92324E-03 Markov E=    -406.2465444     t=   223517.8
Qu      56774 E=     -395.8391511446 steps=  460 RMS= 0.84054E-03 Markov E=    -406.2465444     t=   223519.3
Qu      56775 E=     -390.7753805992 steps=  553 RMS= 0.90506E-03 Markov E=    -406.2465444     t=   223521.3
Qu      56776 E=     -406.2465466533 steps=  343 RMS= 0.92429E-03 Markov E=    -406.2465444     t=   223522.3
Qu      56777 E=     -398.0060563603 steps=  323 RMS= 0.94111E-03 Markov E=    -406.2465467     t=   223523.1
Qu      56778 E=     -384.6975488877 steps=  514 RMS= 0.99324E-03 Markov E=    -406.2465467     t=   223524.9
Qu      56779 E=     3274.6130768785 steps=  759 RMS= 0.68707E-03 Markov E=    -406.2465467     t=   223528.1
Qu      56780 E=     -397.1656268440 steps=  485 RMS= 0.99741E-03 Markov E=    -406.2465467     t=   223529.7
Qu      56781 E=     -402.4534406640 steps=  397 RMS= 0.94703E-03 Markov E=    -406.2465467     t=   223530.9
Qu      56782 E=     -402.2841183552 steps= 1198 RMS= 0.95682E-03 Markov E=    -406.2465467     t=   223536.4
Qu      56783 E=     -391.0161225564 steps=  432 RMS= 0.97372E-03 Markov E=    -406.2465467     t=   223537.7
Qu      56784 E=     -406.2786133429 steps=  773 RMS= 0.99168E-03 Markov E=    -406.2465467     t=   223540.9
Qu      56785 E=     -389.5957219898 steps=  820 RMS= 0.56228E-03 Markov E=    -406.2786133     t=   223544.3
Qu      56786 E=     -406.2465077732 steps=  333 RMS= 0.92612E-03 Markov E=    -406.2786133     t=   223545.2
Qu      56787 E=     -397.9859170370 steps=  625 RMS= 0.87123E-03 Markov E=    -406.2465078     t=   223547.6
Qu      56788 E=     -398.0060469885 steps=  344 RMS= 0.74558E-03 Markov E=    -406.2465078     t=   223548.6
Qu      56789 E=     -384.6974792246 steps=  765 RMS= 0.91594E-03 Markov E=    -406.2465078     t=   223551.7
Qu      56790 E=     -406.2465225335 steps=  361 RMS= 0.96116E-03 Markov E=    -406.2465078     t=   223552.8
Qu      56791 E=     -404.7812416326 steps=  386 RMS= 0.86882E-03 Markov E=    -406.2465225     t=   223553.9
Qu      56792 E=     -387.0698205392 steps=  723 RMS= 0.82495E-03 Markov E=    -406.2465225     t=   223556.8
Qu      56793 E=     -402.4534494898 steps=  520 RMS= 0.97716E-03 Markov E=    -406.2465225     t=   223558.7
Qu      56794 E=     -406.2465298057 steps=  348 RMS= 0.92375E-03 Markov E=    -406.2465225     t=   223559.7
Qu      56795 E=     -402.4532683949 steps=  544 RMS= 0.99896E-03 Markov E=    -406.2465298     t=   223561.6
Qu      56796 E=     -405.5635031159 steps=  513 RMS= 0.74764E-03 Markov E=    -406.2465298     t=   223563.5
Qu      56797 E=     -402.4534407136 steps=  457 RMS= 0.94364E-03 Markov E=    -406.2465298     t=   223565.0
Qu      56798 E=     -398.8393672554 steps=  688 RMS= 0.93595E-03 Markov E=    -402.4534407     t=   223567.8
Qu      56799 E=     -402.4534472946 steps=  346 RMS= 0.84801E-03 Markov E=    -402.4534407     t=   223568.8
Qu      56800 E=     -402.4581373142 steps=  591 RMS= 0.88438E-03 Markov E=    -402.4534473     t=   223570.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      56801 E=     -402.4534696213 steps=  489 RMS= 0.81457E-03 Markov E=    -402.4581373     t=   223572.7
Qu      56802 E=     -402.4533347768 steps=  682 RMS= 0.95988E-03 Markov E=    -402.4534696     t=   223575.4
Qu      56803 E=     -406.2465508368 steps=  513 RMS= 0.63831E-03 Markov E=    -402.4533348     t=   223577.2
Qu      56804 E=     -406.2465438497 steps=  440 RMS= 0.88493E-03 Markov E=    -406.2465508     t=   223578.6
Qu      56805 E=     -402.1560133410 steps=  435 RMS= 0.96656E-03 Markov E=    -406.2465438     t=   223580.0
Qu      56806 E=     -406.2465012930 steps=  292 RMS= 0.96501E-03 Markov E=    -406.2465438     t=   223580.7
Qu      56807 E=     -387.4161497619 steps=  775 RMS= 0.92026E-03 Markov E=    -406.2465013     t=   223583.9
Qu      56808 E=     -402.4534560456 steps=  444 RMS= 0.98838E-03 Markov E=    -406.2465013     t=   223585.3
Qu      56809 E=     -402.4534647103 steps=  434 RMS= 0.89778E-03 Markov E=    -406.2465013     t=   223586.7
Qu      56810 E=     -400.3806113391 steps=  672 RMS= 0.92098E-03 Markov E=    -406.2465013     t=   223589.4
Qu      56811 E=     -406.2465493569 steps=  517 RMS= 0.81086E-03 Markov E=    -406.2465013     t=   223591.2
Qu      56812 E=     -406.2465358114 steps=  322 RMS= 0.95225E-03 Markov E=    -406.2465494     t=   223592.1
Qu      56813 E=     -399.7428773471 steps=  444 RMS= 0.98399E-03 Markov E=    -406.2465358     t=   223593.5
Qu      56814 E=     -387.2645887383 steps=  492 RMS= 0.96937E-03 Markov E=    -406.2465358     t=   223595.2
Qu      56815 E=     -402.4534294219 steps=  507 RMS= 0.97296E-03 Markov E=    -406.2465358     t=   223596.9
Qu      56816 E=     -402.4534757049 steps=  520 RMS= 0.84635E-03 Markov E=    -406.2465358     t=   223598.8
Qu      56817 E=     -402.4534648559 steps=  445 RMS= 0.87603E-03 Markov E=    -406.2465358     t=   223600.2
Qu      56818 E=     -406.2465146769 steps=  367 RMS= 0.95062E-03 Markov E=    -406.2465358     t=   223601.3
Qu      56819 E=     -394.6068319755 steps=  512 RMS= 0.90340E-03 Markov E=    -406.2465147     t=   223603.0
Qu      56820 E=     -404.7812382786 steps=  386 RMS= 0.86775E-03 Markov E=    -406.2465147     t=   223604.2
Qu      56821 E=     -394.6071717038 steps=  411 RMS= 0.84681E-03 Markov E=    -406.2465147     t=   223605.4
Qu      56822 E=     -382.3208510247 steps=  612 RMS= 0.98903E-03 Markov E=    -406.2465147     t=   223607.8
Qu      56823 E=     -402.4534755632 steps=  465 RMS= 0.85168E-03 Markov E=    -406.2465147     t=   223609.4
Qu      56824 E=     -390.7447466429 steps=  706 RMS= 0.84482E-03 Markov E=    -406.2465147     t=   223612.2
Qu      56825 E=     -405.5635035445 steps=  443 RMS= 0.81664E-03 Markov E=    -406.2465147     t=   223613.7
Qu      56826 E=     -406.2465635139 steps=  466 RMS= 0.97488E-03 Markov E=    -406.2465147     t=   223615.2
Qu      56827 E=     -406.2465600770 steps=  502 RMS= 0.97877E-03 Markov E=    -406.2465635     t=   223616.9
Qu      56828 E=     -402.4558901138 steps=  681 RMS= 0.96374E-03 Markov E=    -406.2465601     t=   223619.6
Qu      56829 E=     -391.3246631586 steps=  475 RMS= 0.85252E-03 Markov E=    -406.2465601     t=   223621.2
Qu      56830 E=     -406.2465588159 steps=  390 RMS= 0.68092E-03 Markov E=    -406.2465601     t=   223622.4
Qu      56831 E=     -403.0781001528 steps=  484 RMS= 0.99584E-03 Markov E=    -406.2465588     t=   223624.0
Qu      56832 E=     -405.2057843438 steps=  687 RMS= 0.96629E-03 Markov E=    -406.2465588     t=   223626.7
Qu      56833 E=     -401.1625898040 steps=  726 RMS= 0.82686E-03 Markov E=    -405.2057843     t=   223629.6
Qu      56834 E=     -400.5368370170 steps=  467 RMS= 0.92927E-03 Markov E=    -405.2057843     t=   223631.2
Qu      56835 E=     -401.1770210724 steps=  650 RMS= 0.86944E-03 Markov E=    -405.2057843     t=   223633.7
Qu      56836 E=     -405.2057818513 steps=  379 RMS= 0.69259E-03 Markov E=    -405.2057843     t=   223634.9
Qu      56837 E=     -400.5514565446 steps=  553 RMS= 0.87970E-03 Markov E=    -405.2057819     t=   223636.9
Qu      56838 E=     -401.1624568397 steps=  570 RMS= 0.97223E-03 Markov E=    -405.2057819     t=   223639.0
Qu      56839 E=     -365.6518644744 steps=  726 RMS= 0.87700E-03 Markov E=    -405.2057819     t=   223642.0
Qu      56840 E=     -405.2057833001 steps=  373 RMS= 0.79618E-03 Markov E=    -405.2057819     t=   223643.1
Qu      56841 E=     -405.2057718125 steps=  440 RMS= 0.97483E-03 Markov E=    -405.2057833     t=   223644.5
Qu      56842 E=     -401.1624645333 steps=  537 RMS= 0.86736E-03 Markov E=    -405.2057718     t=   223646.5
Qu      56843 E=     -389.5689374595 steps=  989 RMS= 0.64827E-03 Markov E=    -405.2057718     t=   223650.8
Qu      56844 E=     -401.1625130942 steps=  811 RMS= 0.89825E-03 Markov E=    -405.2057718     t=   223654.3
Qu      56845 E=     -405.2057971271 steps=  410 RMS= 0.85185E-03 Markov E=    -405.2057718     t=   223655.5
Qu      56846 E=     -395.2509090672 steps=  611 RMS= 0.98297E-03 Markov E=    -405.2057971     t=   223657.9
Qu      56847 E=     -401.1625409201 steps=  702 RMS= 0.92581E-03 Markov E=    -405.2057971     t=   223660.7
Qu      56848 E=     -401.1643761227 steps=  620 RMS= 0.99920E-03 Markov E=    -401.1625409     t=   223663.0
Qu      56849 E=     -401.7808794175 steps=  642 RMS= 0.67634E-03 Markov E=    -401.1643761     t=   223665.5
Qu      56850 E=     -401.1624635348 steps=  575 RMS= 0.53975E-03 Markov E=    -401.7808794     t=   223667.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      56851 E=     -393.4388583599 steps=  519 RMS= 0.92233E-03 Markov E=    -401.1624635     t=   223669.4
Qu      56852 E=     -401.1624139825 steps=  495 RMS= 0.93831E-03 Markov E=    -401.1624635     t=   223671.1
Qu      56853 E=     -389.6288527811 steps=  367 RMS= 0.96592E-03 Markov E=    -401.1624140     t=   223672.2
Qu      56854 E=     -405.2058038150 steps=  620 RMS= 0.97771E-03 Markov E=    -401.1624140     t=   223674.6
Qu      56855 E=     -401.1769050014 steps=  548 RMS= 0.94035E-03 Markov E=    -405.2058038     t=   223676.6
Qu      56856 E=     -396.1215408637 steps=  873 RMS= 0.81039E-03 Markov E=    -405.2058038     t=   223680.2
Qu      56857 E=     -392.6643313288 steps=  628 RMS= 0.93857E-03 Markov E=    -405.2058038     t=   223682.6
Qu      56858 E=     -388.3927337517 steps=  868 RMS= 0.84565E-03 Markov E=    -405.2058038     t=   223686.3
Qu      56859 E=     -390.7817484165 steps=  591 RMS= 0.91874E-03 Markov E=    -405.2058038     t=   223688.5
Qu      56860 E=     -400.9938054003 steps=  620 RMS= 0.97937E-03 Markov E=    -405.2058038     t=   223690.9
Qu      56861 E=     -405.2058030622 steps=  486 RMS= 0.80132E-03 Markov E=    -405.2058038     t=   223692.6
Qu      56862 E=     -385.5683969675 steps=  648 RMS= 0.70201E-03 Markov E=    -405.2058031     t=   223695.0
Qu      56863 E=     -398.5472380258 steps=  500 RMS= 0.96546E-03 Markov E=    -405.2058031     t=   223696.8
Qu      56864 E=     -379.0594237599 steps= 1038 RMS= 0.92136E-03 Markov E=    -405.2058031     t=   223701.4
Qu      56865 E=     -401.1624056832 steps=  617 RMS= 0.83474E-03 Markov E=    -405.2058031     t=   223703.7
Qu      56866 E=     -401.1625492575 steps=  669 RMS= 0.95402E-03 Markov E=    -405.2058031     t=   223706.4
Qu      56867 E=     -405.2057994452 steps=  344 RMS= 0.96101E-03 Markov E=    -405.2058031     t=   223707.3
Qu      56868 E=     -401.1624400134 steps=  454 RMS= 0.98997E-03 Markov E=    -405.2057994     t=   223708.8
Qu      56869 E=     -401.1770271928 steps=  624 RMS= 0.75717E-03 Markov E=    -405.2057994     t=   223711.2
Qu      56870 E=     -385.2858325179 steps=  774 RMS= 0.91090E-03 Markov E=    -405.2057994     t=   223714.4
Qu      56871 E=     -402.9069077881 steps=  395 RMS= 0.95575E-03 Markov E=    -405.2057994     t=   223715.6
Qu      56872 E=     -401.1624500682 steps=  425 RMS= 0.96619E-03 Markov E=    -405.2057994     t=   223717.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56873  did not converge
Qu      56873 E=     -390.0922515571 steps=  993 RMS= 0.92066E-02 Markov E=    -405.2057994     t=   223721.5
Qu      56874 E=     2098.1013965857 steps=  778 RMS= 0.90268E-03 Markov E=    -405.2057994     t=   223724.8
Qu      56875 E=     -395.2509369098 steps=  746 RMS= 0.88886E-03 Markov E=    -405.2057994     t=   223727.8
Qu      56876 E=     -405.2057987579 steps=  309 RMS= 0.95066E-03 Markov E=    -405.2057994     t=   223728.7
Qu      56877 E=     -401.1625672796 steps=  863 RMS= 0.91297E-03 Markov E=    -405.2057988     t=   223732.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56878  did not converge
Qu      56878 E=   557887.6850696802 steps= 9459 RMS= 0.40841E-02 Markov E=    -405.2057988     t=   223784.6
Qu      56879 E=     -401.1769976906 steps=  613 RMS= 0.97987E-03 Markov E=    -405.2057988     t=   223786.9
Qu      56880 E=     -398.5472745373 steps=  467 RMS= 0.90447E-03 Markov E=    -405.2057988     t=   223788.5
Qu      56881 E=     -405.2058061136 steps=  472 RMS= 0.92292E-03 Markov E=    -405.2057988     t=   223790.1
Qu      56882 E=     -399.7824077031 steps=  828 RMS= 0.95472E-03 Markov E=    -405.2058061     t=   223793.5
Qu      56883 E=     -401.1624656776 steps=  530 RMS= 0.80694E-03 Markov E=    -405.2058061     t=   223795.4
Qu      56884 E=     -405.2057921771 steps=  370 RMS= 0.91201E-03 Markov E=    -405.2058061     t=   223796.5
Qu      56885 E=     -388.5539693933 steps=  560 RMS= 0.96819E-03 Markov E=    -405.2057922     t=   223798.5
Qu      56886 E=     -405.2058119315 steps=  584 RMS= 0.71653E-03 Markov E=    -405.2057922     t=   223800.7
Qu      56887 E=     -394.5826016072 steps=  667 RMS= 0.95226E-03 Markov E=    -405.2058119     t=   223803.3
Qu      56888 E=     -405.2067032902 steps=  519 RMS= 0.98803E-03 Markov E=    -405.2058119     t=   223805.1
Qu      56889 E=     -388.7458730717 steps=  498 RMS= 0.92093E-03 Markov E=    -405.2067033     t=   223806.8
Qu      56890 E=     -405.2057913416 steps=  369 RMS= 0.91618E-03 Markov E=    -405.2067033     t=   223807.9
Qu      56891 E=     -393.2452822859 steps=  592 RMS= 0.87026E-03 Markov E=    -405.2057913     t=   223810.1
Qu      56892 E=     -392.2692804392 steps=  800 RMS= 0.94561E-03 Markov E=    -405.2057913     t=   223813.4
Qu      56893 E=     -385.4642260849 steps=  727 RMS= 0.86881E-03 Markov E=    -405.2057913     t=   223816.3
Qu      56894 E=     -405.2057506923 steps=  372 RMS= 0.85976E-03 Markov E=    -405.2057913     t=   223817.4
Qu      56895 E=     -384.3324147427 steps=  880 RMS= 0.67465E-03 Markov E=    -405.2057507     t=   223820.9
Qu      56896 E=     2108.4669500732 steps=  578 RMS= 0.90893E-03 Markov E=    -405.2057507     t=   223823.1
Qu      56897 E=     -405.2058028835 steps=  404 RMS= 0.76793E-03 Markov E=    -405.2057507     t=   223824.3
Qu      56898 E=     -389.4980687727 steps=  604 RMS= 0.91080E-03 Markov E=    -405.2058029     t=   223826.6
Qu      56899 E=     -385.9900716668 steps=  833 RMS= 0.98948E-03 Markov E=    -405.2058029     t=   223830.1
Qu      56900 E=     -385.3572267830 steps=  682 RMS= 0.93441E-03 Markov E=    -405.2058029     t=   223832.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      56901 E=     2935.1858778036 steps=  750 RMS= 0.83877E-03 Markov E=    -405.2058029     t=   223835.9
WARNING - Quench   56902  did not converge
Qu      56902 E=   912845.7631250586 steps=10000 RMS= 0.51949E-01 Markov E=    -405.2058029     t=   223888.0
Qu      56903 E=     -405.2057939694 steps=  483 RMS= 0.91009E-03 Markov E=    -405.2058029     t=   223889.5
Qu      56904 E=     -401.6311937815 steps=  654 RMS= 0.80414E-03 Markov E=    -405.2057940     t=   223891.7
Qu      56905 E=     -401.1770311837 steps=  434 RMS= 0.91431E-03 Markov E=    -405.2057940     t=   223892.9
Qu      56906 E=     -392.2151245451 steps=  543 RMS= 0.83982E-03 Markov E=    -405.2057940     t=   223894.6
Qu      56907 E=     -401.1656049125 steps=  689 RMS= 0.96650E-03 Markov E=    -405.2057940     t=   223896.9
Qu      56908 E=     -387.1019687196 steps=  580 RMS= 0.88550E-03 Markov E=    -405.2057940     t=   223898.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56909  did not converge
Qu      56909 E=   557873.9825316072 steps= 5462 RMS= 0.74762E-02 Markov E=    -405.2057940     t=   223922.9
Qu      56910 E=     -399.7678918445 steps=  662 RMS= 0.91279E-03 Markov E=    -405.2057940     t=   223925.1
Qu      56911 E=     -405.2057934714 steps=  374 RMS= 0.74875E-03 Markov E=    -405.2057940     t=   223926.1
Qu      56912 E=     -387.1717560590 steps=  681 RMS= 0.98170E-03 Markov E=    -405.2057935     t=   223928.4
Qu      56913 E=     -398.5638706895 steps=  474 RMS= 0.93372E-03 Markov E=    -405.2057935     t=   223929.8
Qu      56914 E=     -392.6776719549 steps=  797 RMS= 0.77871E-03 Markov E=    -405.2057935     t=   223932.5
Qu      56915 E=     -401.1836303903 steps=  824 RMS= 0.73815E-03 Markov E=    -405.2057935     t=   223935.4
Qu      56916 E=     -405.2057813236 steps=  469 RMS= 0.95972E-03 Markov E=    -405.2057935     t=   223936.8
Qu      56917 E=     -388.1623370914 steps=  681 RMS= 0.64065E-03 Markov E=    -405.2057813     t=   223939.1
Qu      56918 E=     -381.9571115313 steps=  595 RMS= 0.86977E-03 Markov E=    -405.2057813     t=   223941.0
Qu      56919 E=     -400.8854503789 steps=  590 RMS= 0.86548E-03 Markov E=    -405.2057813     t=   223943.0
Qu      56920 E=     -405.2058096478 steps=  394 RMS= 0.68970E-03 Markov E=    -405.2057813     t=   223944.0
Qu      56921 E=     -395.5566747926 steps=  466 RMS= 0.98645E-03 Markov E=    -405.2058096     t=   223945.4
Qu      56922 E=     -394.5825925861 steps=  423 RMS= 0.82983E-03 Markov E=    -405.2058096     t=   223946.6
Qu      56923 E=     -401.1624652821 steps=  632 RMS= 0.99990E-03 Markov E=    -405.2058096     t=   223948.8
Qu      56924 E=     -401.1624478221 steps=  472 RMS= 0.99498E-03 Markov E=    -405.2058096     t=   223950.2
Qu      56925 E=     -403.1624109665 steps=  619 RMS= 0.88762E-03 Markov E=    -405.2058096     t=   223952.1
Qu      56926 E=     -389.9846501741 steps=  761 RMS= 0.99372E-03 Markov E=    -405.2058096     t=   223954.8
Qu      56927 E=     -405.2258474053 steps=  456 RMS= 0.98572E-03 Markov E=    -405.2058096     t=   223956.1
Qu      56928 E=     -391.8606857998 steps=  437 RMS= 0.99146E-03 Markov E=    -405.2258474     t=   223957.4
Qu      56929 E=     -405.2258510882 steps=  368 RMS= 0.94115E-03 Markov E=    -405.2258474     t=   223958.4
Qu      56930 E=     -401.0195504263 steps=  462 RMS= 0.90772E-03 Markov E=    -405.2258511     t=   223959.7
Qu      56931 E=     -380.2729127624 steps=  676 RMS= 0.97175E-03 Markov E=    -401.0195504     t=   223962.0
Qu      56932 E=     -401.0195629562 steps=  478 RMS= 0.91852E-03 Markov E=    -401.0195504     t=   223963.4
Qu      56933 E=     -395.1634894437 steps=  368 RMS= 0.89349E-03 Markov E=    -401.0195630     t=   223964.4
Qu      56934 E=     -395.7551518690 steps=  603 RMS= 0.90125E-03 Markov E=    -401.0195630     t=   223966.4
Qu      56935 E=     -401.0160457234 steps=  802 RMS= 0.83587E-03 Markov E=    -401.0195630     t=   223969.2
Qu      56936 E=     -401.0195127564 steps=  355 RMS= 0.78960E-03 Markov E=    -401.0160457     t=   223970.1
Qu      56937 E=     -401.0195492863 steps=  481 RMS= 0.97811E-03 Markov E=    -401.0195128     t=   223971.6
Qu      56938 E=     -401.0195296940 steps=  394 RMS= 0.87408E-03 Markov E=    -401.0195493     t=   223972.7
Qu      56939 E=     -382.7439407444 steps=  622 RMS= 0.89749E-03 Markov E=    -401.0195297     t=   223974.7
Qu      56940 E=     -401.0195638060 steps=  530 RMS= 0.89493E-03 Markov E=    -401.0195297     t=   223976.3
Qu      56941 E=     -392.5253073866 steps=  467 RMS= 0.77755E-03 Markov E=    -401.0195638     t=   223977.7
Qu      56942 E=     -401.0195216238 steps=  432 RMS= 0.96823E-03 Markov E=    -401.0195638     t=   223978.9
Qu      56943 E=     -405.2728788997 steps=  468 RMS= 0.96311E-03 Markov E=    -401.0195216     t=   223980.3
Qu      56944 E=     -401.0396850983 steps=  573 RMS= 0.99073E-03 Markov E=    -405.2728789     t=   223982.1
Qu      56945 E=     -395.7551596084 steps=  478 RMS= 0.86717E-03 Markov E=    -405.2728789     t=   223983.5
Qu      56946 E=     -395.9831490560 steps=  581 RMS= 0.87743E-03 Markov E=    -405.2728789     t=   223985.4
Qu      56947 E=     -405.2728861944 steps=  371 RMS= 0.74920E-03 Markov E=    -405.2728789     t=   223986.4
WARNING - Quench   56948  did not converge
Qu      56948 E=  1454355.2780464410 steps=10000 RMS= 0.19080     Markov E=    -405.2728862     t=   224031.5
Qu      56949 E=     -405.2258385807 steps=  527 RMS= 0.86034E-03 Markov E=    -405.2728862     t=   224033.2
Qu      56950 E=     -390.0967420301 steps=  671 RMS= 0.87822E-03 Markov E=    -405.2258386     t=   224035.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      56951 E=     -405.3022158783 steps=  802 RMS= 0.78566E-03 Markov E=    -405.2258386     t=   224038.2
Qu      56952 E=     -391.7504228711 steps=  482 RMS= 0.97711E-03 Markov E=    -405.3022159     t=   224039.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56953  did not converge
Qu      56953 E=   557884.7845556827 steps= 8043 RMS= 0.14551E-01 Markov E=    -405.3022159     t=   224076.0
Qu      56954 E=     -405.2728994482 steps=  498 RMS= 0.69272E-03 Markov E=    -405.3022159     t=   224077.6
Qu      56955 E=     -393.3539568602 steps=  404 RMS= 0.81485E-03 Markov E=    -405.2728994     t=   224078.7
Qu      56956 E=     -405.2728945592 steps=  350 RMS= 0.90362E-03 Markov E=    -405.2728994     t=   224079.6
Qu      56957 E=     -401.0195591177 steps=  433 RMS= 0.94580E-03 Markov E=    -405.2728946     t=   224080.8
Qu      56958 E=     -401.0195661074 steps=  528 RMS= 0.83699E-03 Markov E=    -405.2728946     t=   224082.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56959  did not converge
Qu      56959 E=     -400.9149366336 steps=  989 RMS= 0.96382E-01 Markov E=    -405.2728946     t=   224086.2
Qu      56960 E=     -395.4655497309 steps=  395 RMS= 0.76771E-03 Markov E=    -405.2728946     t=   224087.3
Qu      56961 E=     -394.6253294223 steps=  408 RMS= 0.94692E-03 Markov E=    -405.2728946     t=   224088.4
Qu      56962 E=     -404.6497662466 steps=  430 RMS= 0.97568E-03 Markov E=    -405.2728946     t=   224089.6
Qu      56963 E=     -404.6497680160 steps=  508 RMS= 0.94842E-03 Markov E=    -404.6497662     t=   224091.2
Qu      56964 E=     -404.6496869716 steps=  692 RMS= 0.68402E-03 Markov E=    -404.6497680     t=   224093.5
Qu      56965 E=     -395.7556121690 steps=  467 RMS= 0.91305E-03 Markov E=    -404.6496870     t=   224094.9
Qu      56966 E=     -405.2058118336 steps=  489 RMS= 0.74689E-03 Markov E=    -404.6496870     t=   224096.3
Qu      56967 E=     -398.1123501878 steps=  535 RMS= 0.82523E-03 Markov E=    -405.2058118     t=   224098.0
Qu      56968 E=     -401.1895606100 steps=  606 RMS= 0.83829E-03 Markov E=    -405.2058118     t=   224100.0
Qu      56969 E=     -405.2058030104 steps=  328 RMS= 0.97422E-03 Markov E=    -405.2058118     t=   224100.8
Qu      56970 E=     -401.1770333028 steps=  559 RMS= 0.97659E-03 Markov E=    -405.2058030     t=   224102.6
Qu      56971 E=     -395.2509418605 steps=  709 RMS= 0.99086E-03 Markov E=    -405.2058030     t=   224105.1
Qu      56972 E=     -386.0267876510 steps=  443 RMS= 0.74068E-03 Markov E=    -405.2058030     t=   224106.3
Qu      56973 E=     -400.1165774410 steps=  401 RMS= 0.93555E-03 Markov E=    -405.2058030     t=   224107.5
Qu      56974 E=     -387.5890172326 steps=  824 RMS= 0.94419E-03 Markov E=    -405.2058030     t=   224110.4
Qu      56975 E=     -401.1643998010 steps=  638 RMS= 0.92337E-03 Markov E=    -405.2058030     t=   224112.5
Qu      56976 E=     -393.5883923221 steps=  655 RMS= 0.78387E-03 Markov E=    -405.2058030     t=   224114.7
Qu      56977 E=     -401.1624221883 steps=  723 RMS= 0.97312E-03 Markov E=    -405.2058030     t=   224117.2
Qu      56978 E=     -397.2979210189 steps=  445 RMS= 0.88529E-03 Markov E=    -405.2058030     t=   224118.5
Qu      56979 E=     -405.2057979285 steps=  342 RMS= 0.88792E-03 Markov E=    -405.2058030     t=   224119.4
Qu      56980 E=     -390.4883487827 steps=  742 RMS= 0.93376E-03 Markov E=    -405.2057979     t=   224121.9
Qu      56981 E=     -390.5273297332 steps=  807 RMS= 0.75658E-03 Markov E=    -405.2057979     t=   224124.7
Qu      56982 E=     -401.1770307558 steps=  589 RMS= 0.97882E-03 Markov E=    -405.2057979     t=   224126.7
Qu      56983 E=     -401.1624607560 steps=  466 RMS= 0.89077E-03 Markov E=    -405.2057979     t=   224128.0
Qu      56984 E=     -405.2058028419 steps=  415 RMS= 0.84236E-03 Markov E=    -405.2057979     t=   224129.2
Qu      56985 E=     -405.2068012828 steps=  550 RMS= 0.84477E-03 Markov E=    -405.2058028     t=   224130.9
Qu      56986 E=     -401.1624639819 steps=  525 RMS= 0.83724E-03 Markov E=    -405.2068013     t=   224132.5
Qu      56987 E=     -383.9610535606 steps=  786 RMS= 0.97085E-03 Markov E=    -405.2068013     t=   224135.3
Qu      56988 E=     -403.2294366868 steps=  390 RMS= 0.93500E-03 Markov E=    -405.2068013     t=   224136.3
Qu      56989 E=     -403.2294419371 steps=  494 RMS= 0.79862E-03 Markov E=    -403.2294367     t=   224137.8
Qu      56990 E=     2970.4918479179 steps=  767 RMS= 0.79139E-03 Markov E=    -403.2294419     t=   224140.5
Qu      56991 E=     -398.1123354385 steps=  702 RMS= 0.94214E-03 Markov E=    -403.2294419     t=   224142.9
Qu      56992 E=     -398.6034202910 steps=  491 RMS= 0.96120E-03 Markov E=    -403.2294419     t=   224144.4
Qu      56993 E=     -403.2294599964 steps=  458 RMS= 0.78492E-03 Markov E=    -403.2294419     t=   224145.7
Qu      56994 E=     -395.9782541592 steps=  627 RMS= 0.95467E-03 Markov E=    -403.2294600     t=   224147.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   56995  did not converge
Qu      56995 E=     -386.1472547656 steps=  993 RMS= 0.20473E-01 Markov E=    -403.2294600     t=   224151.5
Qu      56996 E=     -396.6204105483 steps=  774 RMS= 0.71127E-03 Markov E=    -403.2294600     t=   224154.2
Qu      56997 E=     -396.6220267703 steps=  752 RMS= 0.60498E-03 Markov E=    -403.2294600     t=   224156.9
Qu      56998 E=     -396.6202630921 steps=  695 RMS= 0.78885E-03 Markov E=    -403.2294600     t=   224159.2
Qu      56999 E=     3259.9574351747 steps=  674 RMS= 0.86287E-03 Markov E=    -396.6202631     t=   224161.5
Qu      57000 E=     -389.0230608414 steps=  917 RMS= 0.77551E-03 Markov E=    -396.6202631     t=   224164.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      57001 E=     -396.6202951626 steps=  375 RMS= 0.91449E-03 Markov E=    -396.6202631     t=   224165.8
Qu      57002 E=     -396.6204373932 steps=  480 RMS= 0.68870E-03 Markov E=    -396.6202952     t=   224167.2
Qu      57003 E=     -396.6219289488 steps=  437 RMS= 0.99052E-03 Markov E=    -396.6204374     t=   224168.5
Qu      57004 E=     -396.6249912200 steps=  735 RMS= 0.97550E-03 Markov E=    -396.6219289     t=   224171.0
Qu      57005 E=     -396.6219608810 steps=  448 RMS= 0.98311E-03 Markov E=    -396.6249912     t=   224172.3
Qu      57006 E=     -394.6498578959 steps=  445 RMS= 0.89755E-03 Markov E=    -396.6219609     t=   224173.6
Qu      57007 E=     -403.2294414476 steps=  369 RMS= 0.93337E-03 Markov E=    -396.6219609     t=   224174.6
Qu      57008 E=     -393.1141259852 steps=  443 RMS= 0.94882E-03 Markov E=    -403.2294414     t=   224175.8
Qu      57009 E=     -396.6204465292 steps=  558 RMS= 0.80162E-03 Markov E=    -403.2294414     t=   224177.6
Qu      57010 E=     -396.6204224177 steps=  483 RMS= 0.88869E-03 Markov E=    -403.2294414     t=   224179.0
Qu      57011 E=     -395.6708381503 steps=  447 RMS= 0.97255E-03 Markov E=    -403.2294414     t=   224180.3
Qu      57012 E=     -386.7855197259 steps=  854 RMS= 0.75156E-03 Markov E=    -403.2294414     t=   224183.1
Qu      57013 E=     -381.8458574504 steps=  802 RMS= 0.70707E-03 Markov E=    -403.2294414     t=   224185.9
Qu      57014 E=     -403.2294522397 steps=  350 RMS= 0.88784E-03 Markov E=    -403.2294414     t=   224186.9
Qu      57015 E=     -379.1532633874 steps=  911 RMS= 0.87050E-03 Markov E=    -403.2294522     t=   224190.1
Qu      57016 E=     -396.6203794869 steps=  476 RMS= 0.96175E-03 Markov E=    -403.2294522     t=   224191.5
Qu      57017 E=     -396.6309030699 steps=  833 RMS= 0.83159E-03 Markov E=    -403.2294522     t=   224194.4
Qu      57018 E=     -396.6204560890 steps=  491 RMS= 0.66069E-03 Markov E=    -403.2294522     t=   224195.9
Qu      57019 E=     -403.2484760847 steps=  698 RMS= 0.89808E-03 Markov E=    -403.2294522     t=   224198.2
Qu      57020 E=     -380.1945020298 steps=  828 RMS= 0.88489E-03 Markov E=    -403.2484761     t=   224201.1
Qu      57021 E=     -384.5494833478 steps=  580 RMS= 0.83624E-03 Markov E=    -403.2484761     t=   224203.0
Qu      57022 E=     -403.2294645403 steps=  387 RMS= 0.69267E-03 Markov E=    -403.2484761     t=   224204.0
Qu      57023 E=     -392.5297398766 steps=  492 RMS= 0.96836E-03 Markov E=    -403.2294645     t=   224205.5
Qu      57024 E=     -403.2294206530 steps=  280 RMS= 0.98820E-03 Markov E=    -403.2294645     t=   224206.1
Qu      57025 E=     -396.6906781770 steps=  874 RMS= 0.94750E-03 Markov E=    -403.2294207     t=   224209.3
Qu      57026 E=     -396.6204329544 steps=  450 RMS= 0.99050E-03 Markov E=    -403.2294207     t=   224210.6
Qu      57027 E=     -395.6708203195 steps=  352 RMS= 0.94735E-03 Markov E=    -403.2294207     t=   224211.5
Qu      57028 E=     -390.0461566337 steps=  500 RMS= 0.74972E-03 Markov E=    -403.2294207     t=   224213.0
Qu      57029 E=     -403.2294347305 steps=  384 RMS= 0.80287E-03 Markov E=    -403.2294207     t=   224214.0
Qu      57030 E=     -385.7305611326 steps=  497 RMS= 0.96248E-03 Markov E=    -403.2294347     t=   224215.5
Qu      57031 E=     -395.6708202396 steps=  445 RMS= 0.84566E-03 Markov E=    -403.2294347     t=   224216.8
Qu      57032 E=     -394.1495604331 steps=  617 RMS= 0.99155E-03 Markov E=    -403.2294347     t=   224218.8
Qu      57033 E=     -396.6042356631 steps=  601 RMS= 0.91102E-03 Markov E=    -403.2294347     t=   224220.7
Qu      57034 E=     -396.6219093343 steps=  352 RMS= 0.90593E-03 Markov E=    -403.2294347     t=   224221.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57035  did not converge
Qu      57035 E=   418588.2146450888 steps= 7552 RMS= 0.19191E-02 Markov E=    -403.2294347     t=   224255.1
Qu      57036 E=     -385.4220976961 steps=  697 RMS= 0.99645E-03 Markov E=    -403.2294347     t=   224257.4
Qu      57037 E=     -396.8209370471 steps=  454 RMS= 0.94379E-03 Markov E=    -403.2294347     t=   224258.8
Qu      57038 E=     -392.6955903462 steps=  538 RMS= 0.68604E-03 Markov E=    -403.2294347     t=   224260.4
Qu      57039 E=     -403.2294594686 steps=  339 RMS= 0.88059E-03 Markov E=    -403.2294347     t=   224261.3
Qu      57040 E=     -396.6204311235 steps=  813 RMS= 0.79945E-03 Markov E=    -403.2294595     t=   224264.2
Qu      57041 E=     -396.6203304166 steps=  797 RMS= 0.87007E-03 Markov E=    -403.2294595     t=   224267.0
Qu      57042 E=     -395.6708189719 steps=  669 RMS= 0.68249E-03 Markov E=    -403.2294595     t=   224269.3
Qu      57043 E=     -403.2294508943 steps=  371 RMS= 0.94037E-03 Markov E=    -403.2294595     t=   224270.3
Qu      57044 E=     -382.6853628138 steps=  721 RMS= 0.78092E-03 Markov E=    -403.2294509     t=   224272.8
Qu      57045 E=     -403.2367277126 steps=  443 RMS= 0.82098E-03 Markov E=    -403.2294509     t=   224274.0
Qu      57046 E=     -403.2294479572 steps=  348 RMS= 0.97519E-03 Markov E=    -403.2367277     t=   224274.9
Qu      57047 E=     3262.0475635578 steps=  386 RMS= 0.93800E-03 Markov E=    -403.2294480     t=   224276.0
Qu      57048 E=     -403.2294536807 steps=  624 RMS= 0.85690E-03 Markov E=    -403.2294480     t=   224278.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57049  did not converge
Qu      57049 E=   557946.9103331664 steps= 5649 RMS= 0.12471E-01 Markov E=    -403.2294537     t=   224302.1
Qu      57050 E=     -382.6295915134 steps=  728 RMS= 0.72992E-03 Markov E=    -403.2294537     t=   224304.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      57051 E=     -397.7836622674 steps=  739 RMS= 0.61159E-03 Markov E=    -403.2294537     t=   224307.1
Qu      57052 E=     -396.6635796167 steps=  773 RMS= 0.85574E-03 Markov E=    -403.2294537     t=   224309.8
Qu      57053 E=     -395.6707961654 steps=  320 RMS= 0.77744E-03 Markov E=    -403.2294537     t=   224310.6
Qu      57054 E=     -396.3105916505 steps=  526 RMS= 0.93093E-03 Markov E=    -403.2294537     t=   224312.3
Qu      57055 E=     -403.2294473610 steps=  329 RMS= 0.81065E-03 Markov E=    -403.2294537     t=   224313.1
Qu      57056 E=     -396.6204331507 steps=  517 RMS= 0.99255E-03 Markov E=    -403.2294474     t=   224314.7
Qu      57057 E=     -403.2294614537 steps=  457 RMS= 0.60614E-03 Markov E=    -403.2294474     t=   224316.0
Qu      57058 E=     -389.3722234606 steps=  551 RMS= 0.53929E-03 Markov E=    -403.2294615     t=   224317.8
Qu      57059 E=     -396.6204429924 steps=  570 RMS= 0.94495E-03 Markov E=    -403.2294615     t=   224319.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57060  did not converge
Qu      57060 E=   564370.7272631616 steps= 5868 RMS= 0.42086E-02 Markov E=    -403.2294615     t=   224346.1
Qu      57061 E=     -396.6204336223 steps=  494 RMS= 0.87625E-03 Markov E=    -403.2294615     t=   224347.5
Qu      57062 E=     -396.6213489980 steps=  757 RMS= 0.75963E-03 Markov E=    -403.2294615     t=   224350.1
Qu      57063 E=     -396.6204576436 steps=  517 RMS= 0.81982E-03 Markov E=    -403.2294615     t=   224351.7
Qu      57064 E=     -403.2294610232 steps=  374 RMS= 0.74331E-03 Markov E=    -403.2294615     t=   224352.7
Qu      57065 E=     -396.6204429819 steps=  447 RMS= 0.66866E-03 Markov E=    -403.2294610     t=   224354.0
Qu      57066 E=     -398.5701041206 steps=  470 RMS= 0.95605E-03 Markov E=    -403.2294610     t=   224355.4
Qu      57067 E=     -403.2294126204 steps=  324 RMS= 0.98219E-03 Markov E=    -403.2294610     t=   224356.2
Qu      57068 E=     -398.0299726601 steps=  380 RMS= 0.99313E-03 Markov E=    -403.2294126     t=   224357.3
Qu      57069 E=     -395.6708034586 steps=  396 RMS= 0.93225E-03 Markov E=    -403.2294126     t=   224358.4
Qu      57070 E=     -395.6708381145 steps=  411 RMS= 0.86513E-03 Markov E=    -403.2294126     t=   224359.5
Qu      57071 E=     -403.2294269299 steps=  329 RMS= 0.86342E-03 Markov E=    -403.2294126     t=   224360.4
Qu      57072 E=     -391.8057874042 steps=  905 RMS= 0.90879E-03 Markov E=    -403.2294269     t=   224363.6
Qu      57073 E=     -403.0107508835 steps=  550 RMS= 0.94745E-03 Markov E=    -403.2294269     t=   224365.4
Qu      57074 E=     -395.2488854300 steps=  857 RMS= 0.51024E-03 Markov E=    -403.0107509     t=   224368.4
Qu      57075 E=     -403.0107936246 steps=  519 RMS= 0.76595E-03 Markov E=    -403.0107509     t=   224370.0
Qu      57076 E=     -395.1825100504 steps=  413 RMS= 0.83206E-03 Markov E=    -403.0107936     t=   224371.1
Qu      57077 E=     -394.1495671214 steps=  364 RMS= 0.98585E-03 Markov E=    -403.0107936     t=   224372.1
Qu      57078 E=     -394.4088227010 steps=  455 RMS= 0.87682E-03 Markov E=    -403.0107936     t=   224373.4
Qu      57079 E=     -403.0107862623 steps=  440 RMS= 0.81498E-03 Markov E=    -403.0107936     t=   224374.6
Qu      57080 E=     -404.0228374222 steps=  810 RMS= 0.79964E-03 Markov E=    -403.0107863     t=   224377.5
Qu      57081 E=     -389.3967689489 steps=  635 RMS= 0.91063E-03 Markov E=    -404.0228374     t=   224379.6
Qu      57082 E=     -401.3143909801 steps=  673 RMS= 0.57458E-03 Markov E=    -404.0228374     t=   224381.8
Qu      57083 E=     -388.0171349275 steps=  492 RMS= 0.63620E-03 Markov E=    -404.0228374     t=   224383.2
Qu      57084 E=     -394.4057181407 steps=  770 RMS= 0.83768E-03 Markov E=    -404.0228374     t=   224385.9
Qu      57085 E=     -403.0107711180 steps=  397 RMS= 0.98372E-03 Markov E=    -404.0228374     t=   224386.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57086  did not converge
Qu      57086 E=   404321.8739913002 steps= 9506 RMS= 0.27124E-02 Markov E=    -403.0107711     t=   224430.2
Qu      57087 E=     -387.8638912546 steps=  531 RMS= 0.92665E-03 Markov E=    -403.0107711     t=   224431.9
Qu      57088 E=     -392.8630283083 steps=  453 RMS= 0.75850E-03 Markov E=    -403.0107711     t=   224433.2
Qu      57089 E=     -390.9193352554 steps=  455 RMS= 0.88926E-03 Markov E=    -403.0107711     t=   224434.5
Qu      57090 E=     -395.1824882341 steps=  495 RMS= 0.96143E-03 Markov E=    -403.0107711     t=   224436.0
Qu      57091 E=     -395.1825297909 steps=  494 RMS= 0.73401E-03 Markov E=    -403.0107711     t=   224437.5
Qu      57092 E=     -395.1824430354 steps=  532 RMS= 0.96433E-03 Markov E=    -403.0107711     t=   224439.2
Qu      57093 E=     -388.8089323544 steps=  763 RMS= 0.98683E-03 Markov E=    -403.0107711     t=   224441.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57094  did not converge
Qu      57094 E=   564369.9499567319 steps= 8013 RMS= 0.92095E-02 Markov E=    -403.0107711     t=   224478.4
Qu      57095 E=     -394.1495437511 steps=  503 RMS= 0.96236E-03 Markov E=    -403.0107711     t=   224479.9
Qu      57096 E=     -403.0107715893 steps=  352 RMS= 0.78371E-03 Markov E=    -403.0107711     t=   224480.8
Qu      57097 E=     -393.6247326786 steps=  370 RMS= 0.88471E-03 Markov E=    -403.0107716     t=   224481.8
Qu      57098 E=     -395.1825103652 steps=  490 RMS= 0.90938E-03 Markov E=    -403.0107716     t=   224483.3
Qu      57099 E=     -403.0107760888 steps=  435 RMS= 0.66702E-03 Markov E=    -403.0107716     t=   224484.5
Qu      57100 E=     -402.9973755735 steps=  459 RMS= 0.76488E-03 Markov E=    -403.0107761     t=   224485.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      57101 E=     2085.6820154653 steps=  588 RMS= 0.86892E-03 Markov E=    -402.9973756     t=   224487.9
Qu      57102 E=     -403.0107847659 steps=  401 RMS= 0.88173E-03 Markov E=    -402.9973756     t=   224489.0
Qu      57103 E=     -403.9485586282 steps=  787 RMS= 0.83976E-03 Markov E=    -403.0107848     t=   224491.7
Qu      57104 E=     -388.3548590794 steps=  730 RMS= 0.94297E-03 Markov E=    -403.9485586     t=   224494.2
Qu      57105 E=     -391.5749311633 steps=  654 RMS= 0.85193E-03 Markov E=    -403.9485586     t=   224496.3
WARNING - Quench   57106  did not converge
Qu      57106 E=   405180.6523512492 steps=10000 RMS= 0.20502     Markov E=    -403.9485586     t=   224540.1
Qu      57107 E=     -388.6901832364 steps=  797 RMS= 0.85327E-03 Markov E=    -403.9485586     t=   224542.9
Qu      57108 E=     -378.9470367788 steps=  862 RMS= 0.97537E-03 Markov E=    -403.9485586     t=   224545.9
Qu      57109 E=     -403.0107717214 steps=  332 RMS= 0.78303E-03 Markov E=    -403.9485586     t=   224546.7
Qu      57110 E=     3267.1250482380 steps=  611 RMS= 0.79640E-03 Markov E=    -403.9485586     t=   224548.7
Qu      57111 E=     -402.9973579137 steps=  503 RMS= 0.85033E-03 Markov E=    -403.9485586     t=   224550.2
Qu      57112 E=     -380.6422468220 steps=  739 RMS= 0.94917E-03 Markov E=    -403.9485586     t=   224552.7
Qu      57113 E=     -402.7671973249 steps=  362 RMS= 0.82586E-03 Markov E=    -403.9485586     t=   224553.6
Qu      57114 E=     -392.9954515758 steps=  829 RMS= 0.69491E-03 Markov E=    -403.9485586     t=   224556.6
Qu      57115 E=     -403.0107924002 steps=  406 RMS= 0.80406E-03 Markov E=    -403.9485586     t=   224557.7
Qu      57116 E=     -394.3063798357 steps=  412 RMS= 0.97342E-03 Markov E=    -403.9485586     t=   224558.9
Qu      57117 E=     -392.8630181777 steps=  599 RMS= 0.88335E-03 Markov E=    -403.9485586     t=   224560.8
Qu      57118 E=     -402.9767225352 steps=  382 RMS= 0.94589E-03 Markov E=    -403.9485586     t=   224561.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57119  did not converge
Qu      57119 E=   405186.0537926269 steps= 9633 RMS= 0.17113E-02 Markov E=    -402.9767225     t=   224604.8
Qu      57120 E=     -398.5700967988 steps=  427 RMS= 0.83761E-03 Markov E=    -402.9767225     t=   224606.0
Qu      57121 E=     -402.9972921698 steps=  331 RMS= 0.83879E-03 Markov E=    -402.9767225     t=   224606.9
Qu      57122 E=     -402.9973202788 steps=  409 RMS= 0.96248E-03 Markov E=    -402.9972922     t=   224608.0
Qu      57123 E=     -393.8938305603 steps=  448 RMS= 0.97704E-03 Markov E=    -402.9973203     t=   224609.3
Qu      57124 E=     -402.9973874563 steps=  356 RMS= 0.97060E-03 Markov E=    -402.9973203     t=   224610.2
Qu      57125 E=     -395.1825378191 steps=  605 RMS= 0.61141E-03 Markov E=    -402.9973875     t=   224612.2
Qu      57126 E=     -403.0107810794 steps=  428 RMS= 0.91626E-03 Markov E=    -402.9973875     t=   224613.4
Qu      57127 E=     -393.6247253082 steps=  399 RMS= 0.92356E-03 Markov E=    -403.0107811     t=   224614.5
Qu      57128 E=     -403.0107565922 steps=  308 RMS= 0.90161E-03 Markov E=    -403.0107811     t=   224615.3
Qu      57129 E=     -396.3486796046 steps=  791 RMS= 0.77990E-03 Markov E=    -403.0107566     t=   224618.1
Qu      57130 E=     -392.5150457723 steps=  751 RMS= 0.85290E-03 Markov E=    -403.0107566     t=   224620.7
Qu      57131 E=     2090.0702409319 steps=  913 RMS= 0.87782E-03 Markov E=    -403.0107566     t=   224624.1
Qu      57132 E=     -394.4086772427 steps=  644 RMS= 0.98382E-03 Markov E=    -403.0107566     t=   224626.2
Qu      57133 E=     -388.5207001053 steps=  633 RMS= 0.67597E-03 Markov E=    -403.0107566     t=   224628.3
Qu      57134 E=     -396.0810233404 steps=  949 RMS= 0.86232E-03 Markov E=    -403.0107566     t=   224631.7
Qu      57135 E=     -403.0107646816 steps=  338 RMS= 0.87567E-03 Markov E=    -403.0107566     t=   224632.6
Qu      57136 E=     -389.0217361277 steps=  854 RMS= 0.67954E-03 Markov E=    -403.0107647     t=   224635.6
Qu      57137 E=     -395.1825363773 steps=  519 RMS= 0.88672E-03 Markov E=    -403.0107647     t=   224637.3
Qu      57138 E=     -400.5552963147 steps=  422 RMS= 0.96016E-03 Markov E=    -403.0107647     t=   224638.5
Qu      57139 E=     -386.2418433046 steps=  583 RMS= 0.97684E-03 Markov E=    -403.0107647     t=   224640.3
Qu      57140 E=     -394.1495701316 steps=  406 RMS= 0.87213E-03 Markov E=    -403.0107647     t=   224641.5
Qu      57141 E=     -403.0107701206 steps=  427 RMS= 0.93766E-03 Markov E=    -403.0107647     t=   224642.7
Qu      57142 E=     -402.9973459136 steps=  442 RMS= 0.90893E-03 Markov E=    -403.0107701     t=   224643.9
Qu      57143 E=     -403.0107689421 steps=  482 RMS= 0.95699E-03 Markov E=    -402.9973459     t=   224645.4
Qu      57144 E=     -394.4087632563 steps=  487 RMS= 0.87105E-03 Markov E=    -403.0107689     t=   224646.8
WARNING - Quench   57145  did not converge
Qu      57145 E=  1659423.2471394050 steps=10000 RMS=  9.5957     Markov E=    -403.0107689     t=   224691.3
Qu      57146 E=     -403.0107514399 steps=  319 RMS= 0.95706E-03 Markov E=    -403.0107689     t=   224692.1
Qu      57147 E=     -388.6543244102 steps=  596 RMS= 0.95672E-03 Markov E=    -403.0107514     t=   224694.0
Qu      57148 E=     -388.7811791972 steps=  518 RMS= 0.99533E-03 Markov E=    -403.0107514     t=   224695.6
Qu      57149 E=     -389.3713823373 steps=  516 RMS= 0.98905E-03 Markov E=    -403.0107514     t=   224697.1
Qu      57150 E=     -403.0107697145 steps=  349 RMS= 0.85479E-03 Markov E=    -403.0107514     t=   224698.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      57151 E=     -403.0107392086 steps=  295 RMS= 0.97231E-03 Markov E=    -403.0107697     t=   224698.8
Qu      57152 E=     -395.3023895031 steps=  820 RMS= 0.76673E-03 Markov E=    -403.0107392     t=   224701.6
Qu      57153 E=     -403.0107718646 steps=  320 RMS= 0.95530E-03 Markov E=    -403.0107392     t=   224702.5
Qu      57154 E=     2982.3000893510 steps=  769 RMS= 0.97927E-03 Markov E=    -403.0107719     t=   224705.1
Qu      57155 E=     -389.6327956342 steps=  616 RMS= 0.91108E-03 Markov E=    -403.0107719     t=   224707.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57156  did not converge
Qu      57156 E=   150089.0104447366 steps= 4439 RMS= 0.53896E-02 Markov E=    -403.0107719     t=   224727.9
Qu      57157 E=     -388.6208788334 steps=  566 RMS= 0.99725E-03 Markov E=    -403.0107719     t=   224729.7
Qu      57158 E=     -398.2629793695 steps=  679 RMS= 0.86202E-03 Markov E=    -403.0107719     t=   224732.0
Qu      57159 E=     -403.0107712761 steps=  428 RMS= 0.72015E-03 Markov E=    -403.0107719     t=   224733.2
Qu      57160 E=     -403.0107887420 steps=  685 RMS= 0.88002E-03 Markov E=    -403.0107713     t=   224735.6
Qu      57161 E=     -403.0107836926 steps=  341 RMS= 0.98264E-03 Markov E=    -403.0107887     t=   224736.5
Qu      57162 E=     -394.1495628380 steps=  383 RMS= 0.98017E-03 Markov E=    -403.0107837     t=   224737.5
Qu      57163 E=     -379.3839019870 steps=  651 RMS= 0.72813E-03 Markov E=    -403.0107837     t=   224739.6
Qu      57164 E=     -387.9624262496 steps=  700 RMS= 0.98421E-03 Markov E=    -403.0107837     t=   224742.0
Qu      57165 E=     -403.2112811941 steps=  789 RMS= 0.96059E-03 Markov E=    -403.0107837     t=   224744.7
Qu      57166 E=     -382.6202089017 steps=  684 RMS= 0.64149E-03 Markov E=    -403.2112812     t=   224747.0
Qu      57167 E=     -395.1825268480 steps=  580 RMS= 0.82558E-03 Markov E=    -403.2112812     t=   224748.9
Qu      57168 E=     -393.5631760273 steps=  469 RMS= 0.98118E-03 Markov E=    -403.2112812     t=   224750.2
Qu      57169 E=     -401.5881797893 steps=  520 RMS= 0.97669E-03 Markov E=    -403.2112812     t=   224751.8
Qu      57170 E=     -403.0107896771 steps=  408 RMS= 0.92572E-03 Markov E=    -403.2112812     t=   224753.0
Qu      57171 E=     -399.6877208796 steps=  742 RMS= 0.73862E-03 Markov E=    -403.0107897     t=   224755.6
Qu      57172 E=     -395.1825159748 steps=  783 RMS= 0.95144E-03 Markov E=    -403.0107897     t=   224758.3
Qu      57173 E=     -389.1973113311 steps=  685 RMS= 0.94629E-03 Markov E=    -403.0107897     t=   224760.6
Qu      57174 E=     -397.3092381650 steps=  500 RMS= 0.96741E-03 Markov E=    -403.0107897     t=   224762.1
Qu      57175 E=     -403.0107508749 steps=  332 RMS= 0.96412E-03 Markov E=    -403.0107897     t=   224763.0
Qu      57176 E=     -403.0673475455 steps=  737 RMS= 0.96736E-03 Markov E=    -403.0107509     t=   224765.4
Qu      57177 E=   148944.6071607911 steps= 3660 RMS= 0.98680E-03 Markov E=    -403.0673475     t=   224781.5
Qu      57178 E=     -394.4087898771 steps=  434 RMS= 0.94344E-03 Markov E=    -403.0673475     t=   224782.7
Qu      57179 E=     -394.1495847155 steps=  371 RMS= 0.91273E-03 Markov E=    -403.0673475     t=   224783.7
Qu      57180 E=     -398.5701151676 steps=  451 RMS= 0.94604E-03 Markov E=    -403.0673475     t=   224785.0
Qu      57181 E=     -395.1825045785 steps=  427 RMS= 0.81278E-03 Markov E=    -403.0673475     t=   224786.2
Qu      57182 E=     -395.1824959170 steps=  454 RMS= 0.78292E-03 Markov E=    -403.0673475     t=   224787.5
Qu      57183 E=     -403.0107635690 steps=  367 RMS= 0.89291E-03 Markov E=    -403.0673475     t=   224788.5
Qu      57184 E=     -403.0107639425 steps=  315 RMS= 0.94564E-03 Markov E=    -403.0107636     t=   224789.3
Qu      57185 E=     -370.1662614941 steps=  940 RMS= 0.92921E-03 Markov E=    -403.0107639     t=   224792.8
Qu      57186 E=     -395.1824624407 steps=  583 RMS= 0.90821E-03 Markov E=    -403.0107639     t=   224794.7
Qu      57187 E=     -402.9974295243 steps=  407 RMS= 0.97147E-03 Markov E=    -403.0107639     t=   224795.8
Qu      57188 E=     -402.9973305526 steps=  656 RMS= 0.83287E-03 Markov E=    -402.9974295     t=   224798.0
Qu      57189 E=     2964.2219382221 steps=  447 RMS= 0.92182E-03 Markov E=    -402.9973306     t=   224799.3
Qu      57190 E=     2089.7655616765 steps=  606 RMS= 0.70290E-03 Markov E=    -402.9973306     t=   224801.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57191  did not converge
Qu      57191 E=   564375.6939630867 steps= 6612 RMS= 0.30007E-01 Markov E=    -402.9973306     t=   224831.2
Qu      57192 E=     -373.7702243530 steps= 1042 RMS= 0.98540E-03 Markov E=    -402.9973306     t=   224835.0
Qu      57193 E=     -403.0108031414 steps=  605 RMS= 0.92436E-03 Markov E=    -402.9973306     t=   224837.0
Qu      57194 E=     -394.1495715890 steps=  348 RMS= 0.87324E-03 Markov E=    -403.0108031     t=   224838.0
Qu      57195 E=     -394.1494956539 steps=  356 RMS= 0.92834E-03 Markov E=    -403.0108031     t=   224838.9
Qu      57196 E=     -395.1825375619 steps=  469 RMS= 0.95605E-03 Markov E=    -403.0108031     t=   224840.3
Qu      57197 E=     -403.0107801834 steps=  395 RMS= 0.82948E-03 Markov E=    -403.0108031     t=   224841.4
Qu      57198 E=     -403.0107687218 steps=  307 RMS= 0.93662E-03 Markov E=    -403.0107802     t=   224842.1
Qu      57199 E=     -389.7773205689 steps=  693 RMS= 0.94715E-03 Markov E=    -403.0107687     t=   224844.5
Qu      57200 E=     -395.1825298035 steps=  477 RMS= 0.76291E-03 Markov E=    -403.0107687     t=   224845.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      57201 E=     2103.0336421225 steps=  837 RMS= 0.86249E-03 Markov E=    -403.0107687     t=   224849.5
Qu      57202 E=     -403.0107750599 steps=  337 RMS= 0.87054E-03 Markov E=    -403.0107687     t=   224850.5
Qu      57203 E=     3274.1710687356 steps=  670 RMS= 0.38190E-03 Markov E=    -403.0107751     t=   224853.1
Qu      57204 E=     -395.1825192977 steps=  511 RMS= 0.79438E-03 Markov E=    -403.0107751     t=   224854.9
Qu      57205 E=     -403.0107805364 steps=  353 RMS= 0.97927E-03 Markov E=    -403.0107751     t=   224855.9
Qu      57206 E=     -400.2863154390 steps=  398 RMS= 0.86567E-03 Markov E=    -403.0107805     t=   224857.1
Qu      57207 E=     -400.7966839476 steps=  547 RMS= 0.77076E-03 Markov E=    -400.2863154     t=   224859.1
Qu      57208 E=     -400.7966655161 steps=  512 RMS= 0.98800E-03 Markov E=    -400.7966839     t=   224860.9
Qu      57209 E=     -400.7986568130 steps=  432 RMS= 0.73465E-03 Markov E=    -400.7966655     t=   224862.2
Qu      57210 E=     -400.7966421717 steps=  409 RMS= 0.96104E-03 Markov E=    -400.7986568     t=   224863.5
Qu      57211 E=     -400.7966423272 steps=  414 RMS= 0.81301E-03 Markov E=    -400.7966422     t=   224864.8
Qu      57212 E=     -400.7966853218 steps=  494 RMS= 0.55158E-03 Markov E=    -400.7966423     t=   224866.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57213  did not converge
Qu      57213 E=   557950.2961654861 steps= 6063 RMS= 0.14054E-01 Markov E=    -400.7966853     t=   224899.3
Qu      57214 E=     -394.5238363322 steps=  567 RMS= 0.90249E-03 Markov E=    -400.7966853     t=   224901.4
Qu      57215 E=     -400.7966583487 steps=  402 RMS= 0.87796E-03 Markov E=    -400.7966853     t=   224902.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57216  did not converge
Qu      57216 E=   418587.8086127395 steps= 7929 RMS= 0.56529E-02 Markov E=    -400.7966583     t=   224946.2
Qu      57217 E=     -400.7966500902 steps=  298 RMS= 0.95221E-03 Markov E=    -400.7966583     t=   224947.0
Qu      57218 E=     -382.4675819655 steps=  547 RMS= 0.81875E-03 Markov E=    -400.7966501     t=   224949.0
Qu      57219 E=     -394.5237554527 steps=  664 RMS= 0.98081E-03 Markov E=    -400.7966501     t=   224951.6
Qu      57220 E=     -400.7966473157 steps=  307 RMS= 0.97689E-03 Markov E=    -400.7966501     t=   224952.4
Qu      57221 E=     -389.9309521002 steps=  702 RMS= 0.66356E-03 Markov E=    -400.7966473     t=   224955.2
Qu      57222 E=     -400.7986489442 steps=  409 RMS= 0.96736E-03 Markov E=    -400.7966473     t=   224956.4
Qu      57223 E=     -400.7986166019 steps=  405 RMS= 0.93733E-03 Markov E=    -400.7986489     t=   224957.7
Qu      57224 E=     -397.6353962976 steps=  691 RMS= 0.91114E-03 Markov E=    -400.7986166     t=   224960.5
Qu      57225 E=     -380.6456680858 steps=  872 RMS= 0.83485E-03 Markov E=    -400.7986166     t=   224964.2
Qu      57226 E=     -394.8398758574 steps=  512 RMS= 0.68120E-03 Markov E=    -400.7986166     t=   224966.0
Qu      57227 E=     -394.5238376989 steps=  787 RMS= 0.81111E-03 Markov E=    -400.7986166     t=   224969.3
Qu      57228 E=     -393.8518714031 steps=  415 RMS= 0.95629E-03 Markov E=    -400.7986166     t=   224970.6
Qu      57229 E=     -394.5238379591 steps=  800 RMS= 0.89208E-03 Markov E=    -400.7986166     t=   224973.9
Qu      57230 E=     -400.7966836946 steps=  736 RMS= 0.98769E-03 Markov E=    -400.7986166     t=   224976.9
Qu      57231 E=     -393.8518538547 steps=  368 RMS= 0.86516E-03 Markov E=    -400.7966837     t=   224977.9
Qu      57232 E=     -394.5251476814 steps=  862 RMS= 0.74923E-03 Markov E=    -400.7966837     t=   224981.6
Qu      57233 E=     -400.7966820711 steps=  605 RMS= 0.82789E-03 Markov E=    -400.7966837     t=   224983.8
Qu      57234 E=     -396.6204348858 steps=  573 RMS= 0.97296E-03 Markov E=    -400.7966821     t=   224985.9
Qu      57235 E=     -403.2293931585 steps=  660 RMS= 0.90829E-03 Markov E=    -400.7966821     t=   224988.5
Qu      57236 E=     -396.6204299133 steps=  699 RMS= 0.92763E-03 Markov E=    -403.2293932     t=   224991.3
Qu      57237 E=     -396.6204033940 steps=  858 RMS= 0.90106E-03 Markov E=    -403.2293932     t=   224994.9
Qu      57238 E=     -403.2294264334 steps=  380 RMS= 0.80554E-03 Markov E=    -403.2293932     t=   224996.0
Qu      57239 E=     -403.2294477248 steps=  325 RMS= 0.94774E-03 Markov E=    -403.2294264     t=   224996.9
Qu      57240 E=     -396.6411839858 steps=  673 RMS= 0.68094E-03 Markov E=    -403.2294477     t=   224999.5
Qu      57241 E=     -403.2294605035 steps=  432 RMS= 0.61420E-03 Markov E=    -403.2294477     t=   225000.9
Qu      57242 E=     -396.6301343347 steps=  720 RMS= 0.85358E-03 Markov E=    -403.2294605     t=   225003.8
Qu      57243 E=     -395.6708210530 steps=  349 RMS= 0.75692E-03 Markov E=    -403.2294605     t=   225004.8
Qu      57244 E=     -379.8356392981 steps=  871 RMS= 0.81396E-03 Markov E=    -395.6708211     t=   225008.5
Qu      57245 E=     -390.4080661271 steps=  464 RMS= 0.80410E-03 Markov E=    -395.6708211     t=   225010.0
Qu      57246 E=     -403.2294384602 steps=  389 RMS= 0.95867E-03 Markov E=    -395.6708211     t=   225011.2
Qu      57247 E=     -396.6201184231 steps=  401 RMS= 0.75416E-03 Markov E=    -403.2294385     t=   225012.4
Qu      57248 E=     -403.2294527698 steps=  342 RMS= 0.97843E-03 Markov E=    -403.2294385     t=   225013.3
Qu      57249 E=     -403.2294325815 steps=  348 RMS= 0.84808E-03 Markov E=    -403.2294528     t=   225014.3
Qu      57250 E=     -403.2294434193 steps=  342 RMS= 0.73514E-03 Markov E=    -403.2294326     t=   225015.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      57251 E=     -393.6689347971 steps=  518 RMS= 0.84949E-03 Markov E=    -403.2294434     t=   225017.1
Qu      57252 E=     -396.6219774525 steps=  498 RMS= 0.85454E-03 Markov E=    -403.2294434     t=   225018.8
Qu      57253 E=     -396.6041368959 steps=  581 RMS= 0.89318E-03 Markov E=    -403.2294434     t=   225020.9
Qu      57254 E=     -403.3213170374 steps=  466 RMS= 0.95286E-03 Markov E=    -403.2294434     t=   225022.4
Qu      57255 E=     -397.7661978917 steps=  391 RMS= 0.79597E-03 Markov E=    -403.3213170     t=   225023.6
Qu      57256 E=     -396.8047750395 steps=  467 RMS= 0.77213E-03 Markov E=    -403.3213170     t=   225025.1
Qu      57257 E=     -403.3213156238 steps=  377 RMS= 0.93922E-03 Markov E=    -403.3213170     t=   225026.2
Qu      57258 E=     -397.7661994274 steps=  380 RMS= 0.93417E-03 Markov E=    -403.3213156     t=   225027.4
Qu      57259 E=     -403.3213008575 steps=  327 RMS= 0.96821E-03 Markov E=    -403.3213156     t=   225028.3
Qu      57260 E=     -384.1550584017 steps=  516 RMS= 0.91882E-03 Markov E=    -403.3213009     t=   225030.1
Qu      57261 E=     -393.6816170812 steps=  659 RMS= 0.88875E-03 Markov E=    -403.3213009     t=   225032.7
Qu      57262 E=     -403.3213231700 steps=  673 RMS= 0.73111E-03 Markov E=    -403.3213009     t=   225035.4
Qu      57263 E=     -397.7462740512 steps=  401 RMS= 0.89632E-03 Markov E=    -403.3213232     t=   225036.6
Qu      57264 E=     -393.0325590644 steps=  759 RMS= 0.87595E-03 Markov E=    -403.3213232     t=   225039.7
Qu      57265 E=     -403.3213110235 steps=  445 RMS= 0.99744E-03 Markov E=    -403.3213232     t=   225041.2
Qu      57266 E=     -394.8476413838 steps=  535 RMS= 0.83577E-03 Markov E=    -403.3213110     t=   225043.1
Qu      57267 E=     -403.7452620226 steps=  384 RMS= 0.93016E-03 Markov E=    -403.3213110     t=   225044.2
Qu      57268 E=     -385.0654895125 steps=  838 RMS= 0.82419E-03 Markov E=    -403.7452620     t=   225047.8
Qu      57269 E=     -398.0627846489 steps=  382 RMS= 0.96165E-03 Markov E=    -403.7452620     t=   225049.0
Qu      57270 E=     -403.7452680019 steps=  380 RMS= 0.86694E-03 Markov E=    -403.7452620     t=   225050.1
Qu      57271 E=     -398.0628077953 steps=  746 RMS= 0.75881E-03 Markov E=    -403.7452680     t=   225053.1
Qu      57272 E=     -395.1926442375 steps=  455 RMS= 0.96652E-03 Markov E=    -403.7452680     t=   225054.6
Qu      57273 E=     -395.1926796313 steps=  554 RMS= 0.98226E-03 Markov E=    -403.7452680     t=   225056.6
Qu      57274 E=     -398.0862258561 steps=  700 RMS= 0.99181E-03 Markov E=    -403.7452680     t=   225059.5
Qu      57275 E=     -398.1030912238 steps=  910 RMS= 0.71016E-03 Markov E=    -403.7452680     t=   225063.4
Qu      57276 E=     -391.2784721332 steps=  710 RMS= 0.57342E-03 Markov E=    -403.7452680     t=   225066.2
Qu      57277 E=     -390.8996243599 steps=  490 RMS= 0.87260E-03 Markov E=    -403.7452680     t=   225067.9
Qu      57278 E=     -390.8996268051 steps=  430 RMS= 0.95967E-03 Markov E=    -403.7452680     t=   225069.2
Qu      57279 E=     -389.6739356121 steps=  625 RMS= 0.96744E-03 Markov E=    -403.7452680     t=   225071.6
Qu      57280 E=     -398.0862141998 steps=  342 RMS= 0.91740E-03 Markov E=    -403.7452680     t=   225072.5
Qu      57281 E=     -403.7452495826 steps=  319 RMS= 0.85572E-03 Markov E=    -403.7452680     t=   225073.4
Qu      57282 E=     -389.0257597033 steps=  683 RMS= 0.95647E-03 Markov E=    -403.7452496     t=   225076.1
Qu      57283 E=     -378.2434398411 steps=  758 RMS= 0.98848E-03 Markov E=    -403.7452496     t=   225079.2
Qu      57284 E=     -393.1480236344 steps=  590 RMS= 0.88047E-03 Markov E=    -403.7452496     t=   225081.4
Qu      57285 E=     -403.7469491059 steps=  445 RMS= 0.83285E-03 Markov E=    -403.7452496     t=   225082.8
Qu      57286 E=     -395.1926810398 steps=  464 RMS= 0.86325E-03 Markov E=    -403.7469491     t=   225084.3
Qu      57287 E=     -397.0835248458 steps=  803 RMS= 0.82329E-03 Markov E=    -403.7469491     t=   225087.7
Qu      57288 E=     -389.2485044800 steps=  718 RMS= 0.70669E-03 Markov E=    -403.7469491     t=   225090.6
Qu      57289 E=     -385.6721270983 steps=  858 RMS= 0.93364E-03 Markov E=    -403.7469491     t=   225094.3
Qu      57290 E=     -403.7505783783 steps=  552 RMS= 0.85531E-03 Markov E=    -403.7469491     t=   225096.2
Qu      57291 E=     -399.8502757238 steps=  750 RMS= 0.95017E-03 Markov E=    -403.7505784     t=   225099.3
Qu      57292 E=     -398.0862325232 steps=  360 RMS= 0.81929E-03 Markov E=    -403.7505784     t=   225100.3
Qu      57293 E=     -403.7452459986 steps=  346 RMS= 0.94778E-03 Markov E=    -403.7505784     t=   225101.3
Qu      57294 E=     -389.4908122883 steps=  501 RMS= 0.81142E-03 Markov E=    -403.7452460     t=   225103.0
Qu      57295 E=     -398.1095585532 steps=  896 RMS= 0.76882E-03 Markov E=    -403.7452460     t=   225106.8
Qu      57296 E=     -395.1926483452 steps=  399 RMS= 0.97417E-03 Markov E=    -403.7452460     t=   225108.0
Qu      57297 E=     -403.7452421276 steps=  559 RMS= 0.94204E-03 Markov E=    -403.7452460     t=   225110.0
Qu      57298 E=     -398.0862268399 steps=  422 RMS= 0.95621E-03 Markov E=    -403.7452421     t=   225111.3
Qu      57299 E=     -397.1981057469 steps=  500 RMS= 0.91498E-03 Markov E=    -403.7452421     t=   225113.0
Qu      57300 E=     -395.1926470013 steps=  634 RMS= 0.81853E-03 Markov E=    -403.7452421     t=   225115.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      57301 E=     -395.1926600264 steps=  411 RMS= 0.81048E-03 Markov E=    -403.7452421     t=   225116.7
Qu      57302 E=     -403.7452571148 steps=  409 RMS= 0.81102E-03 Markov E=    -403.7452421     t=   225118.0
Qu      57303 E=     -398.0862433450 steps=  449 RMS= 0.90636E-03 Markov E=    -403.7452571     t=   225119.4
Qu      57304 E=     -403.7452298127 steps=  647 RMS= 0.97954E-03 Markov E=    -403.7452571     t=   225122.0
Qu      57305 E=     -403.7452442636 steps=  278 RMS= 0.83436E-03 Markov E=    -403.7452298     t=   225122.7
Qu      57306 E=     -403.7452638194 steps=  461 RMS= 0.83307E-03 Markov E=    -403.7452443     t=   225124.2
Qu      57307 E=     -398.0862485250 steps=  512 RMS= 0.89059E-03 Markov E=    -403.7452638     t=   225126.0
Qu      57308 E=     -403.7452569638 steps=  327 RMS= 0.95366E-03 Markov E=    -403.7452638     t=   225126.9
Qu      57309 E=     2992.0753070373 steps=  691 RMS= 0.88712E-03 Markov E=    -403.7452570     t=   225129.7
Qu      57310 E=     -398.0861882352 steps=  324 RMS= 0.87795E-03 Markov E=    -403.7452570     t=   225130.6
Qu      57311 E=     -403.7452597557 steps=  391 RMS= 0.97252E-03 Markov E=    -403.7452570     t=   225131.7
Qu      57312 E=     -398.0862206324 steps=  400 RMS= 0.83981E-03 Markov E=    -403.7452598     t=   225132.9
Qu      57313 E=     -389.8053486770 steps=  801 RMS= 0.77881E-03 Markov E=    -403.7452598     t=   225136.3
Qu      57314 E=     -403.7452676946 steps=  539 RMS= 0.95808E-03 Markov E=    -403.7452598     t=   225138.3
Qu      57315 E=     -403.7475610808 steps=  630 RMS= 0.99447E-03 Markov E=    -403.7452677     t=   225140.7
Qu      57316 E=     -395.1926717435 steps=  447 RMS= 0.91035E-03 Markov E=    -403.7475611     t=   225142.2
Qu      57317 E=     -394.5950390233 steps=  445 RMS= 0.94574E-03 Markov E=    -403.7475611     t=   225143.6
Qu      57318 E=     -398.0862399929 steps=  404 RMS= 0.99752E-03 Markov E=    -403.7475611     t=   225144.9
Qu      57319 E=     -395.1925597953 steps=  367 RMS= 0.88644E-03 Markov E=    -403.7475611     t=   225145.9
Qu      57320 E=     -391.6021139340 steps=  762 RMS= 0.86102E-03 Markov E=    -403.7475611     t=   225149.0
Qu      57321 E=     -398.0862501215 steps=  354 RMS= 0.67618E-03 Markov E=    -403.7475611     t=   225150.0
Qu      57322 E=     -393.1479339583 steps=  656 RMS= 0.97875E-03 Markov E=    -403.7475611     t=   225152.6
Qu      57323 E=     -398.0627709636 steps=  395 RMS= 0.98071E-03 Markov E=    -403.7475611     t=   225153.8
Qu      57324 E=     -403.7452543000 steps=  466 RMS= 0.94861E-03 Markov E=    -403.7475611     t=   225155.4
Qu      57325 E=     -403.7452634609 steps=  741 RMS= 0.92573E-03 Markov E=    -403.7452543     t=   225158.4
Qu      57326 E=     -397.8014461054 steps=  395 RMS= 0.95612E-03 Markov E=    -403.7452635     t=   225159.6
Qu      57327 E=     -390.7819289687 steps=  641 RMS= 0.82732E-03 Markov E=    -403.7452635     t=   225162.0
Qu      57328 E=     -382.1958530469 steps=  683 RMS= 0.93043E-03 Markov E=    -403.7452635     t=   225164.7
Qu      57329 E=     -398.0862363864 steps=  559 RMS= 0.98039E-03 Markov E=    -403.7452635     t=   225166.7
Qu      57330 E=     -398.0627852569 steps=  369 RMS= 0.74458E-03 Markov E=    -403.7452635     t=   225167.8
Qu      57331 E=     -385.8035477153 steps=  900 RMS= 0.75436E-03 Markov E=    -403.7452635     t=   225171.6
Qu      57332 E=     -398.0862325161 steps=  497 RMS= 0.96568E-03 Markov E=    -403.7452635     t=   225173.3
Qu      57333 E=     -402.5219976141 steps=  332 RMS= 0.93751E-03 Markov E=    -403.7452635     t=   225174.2
Qu      57334 E=     -402.5220093867 steps=  303 RMS= 0.95308E-03 Markov E=    -402.5219976     t=   225175.0
Qu      57335 E=     -388.7928964373 steps=  595 RMS= 0.92971E-03 Markov E=    -402.5220094     t=   225177.2
Qu      57336 E=     -389.5668389033 steps=  752 RMS= 0.81283E-03 Markov E=    -402.5220094     t=   225180.2
Qu      57337 E=     -398.0862441730 steps=  724 RMS= 0.97024E-03 Markov E=    -402.5220094     t=   225183.2
Qu      57338 E=     -403.7452695895 steps=  882 RMS= 0.91754E-03 Markov E=    -402.5220094     t=   225187.0
Qu      57339 E=     3263.7120080190 steps=  623 RMS= 0.93972E-03 Markov E=    -403.7452696     t=   225189.4
Qu      57340 E=     -403.7452397544 steps=  417 RMS= 0.99104E-03 Markov E=    -403.7452696     t=   225190.7
Qu      57341 E=     -403.7452467362 steps=  326 RMS= 0.94591E-03 Markov E=    -403.7452398     t=   225191.6
Qu      57342 E=     -394.0331592557 steps=  760 RMS= 0.88434E-03 Markov E=    -403.7452467     t=   225194.7
Qu      57343 E=     -395.1926823143 steps=  464 RMS= 0.85590E-03 Markov E=    -403.7452467     t=   225196.2
Qu      57344 E=     -393.2586252864 steps=  796 RMS= 0.86553E-03 Markov E=    -403.7452467     t=   225199.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57345  did not converge
Qu      57345 E=     -398.2068539115 steps=  994 RMS= 0.82276E-02 Markov E=    -403.7452467     t=   225204.0
Qu      57346 E=     -397.1980693973 steps=  440 RMS= 0.93474E-03 Markov E=    -403.7452467     t=   225205.4
Qu      57347 E=     -395.1926603356 steps=  438 RMS= 0.97858E-03 Markov E=    -403.7452467     t=   225206.7
Qu      57348 E=     -393.2478686139 steps=  765 RMS= 0.90183E-03 Markov E=    -403.7452467     t=   225209.9
Qu      57349 E=     -398.0862566877 steps=  489 RMS= 0.83760E-03 Markov E=    -403.7452467     t=   225211.5
Qu      57350 E=     -386.3459168989 steps=  806 RMS= 0.88616E-03 Markov E=    -403.7452467     t=   225214.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      57351 E=     -386.0527210584 steps=  621 RMS= 0.77655E-03 Markov E=    -403.7452467     t=   225217.2
Qu      57352 E=     -393.1476160591 steps=  642 RMS= 0.67804E-03 Markov E=    -403.7452467     t=   225219.6
Qu      57353 E=     -398.0628058811 steps=  393 RMS= 0.93611E-03 Markov E=    -403.7452467     t=   225220.8
Qu      57354 E=     -390.8996282013 steps=  547 RMS= 0.80464E-03 Markov E=    -403.7452467     t=   225222.8
Qu      57355 E=     -398.0862280000 steps=  485 RMS= 0.97933E-03 Markov E=    -403.7452467     t=   225224.5
Qu      57356 E=     -403.7452433173 steps=  357 RMS= 0.94765E-03 Markov E=    -403.7452467     t=   225225.5
Qu      57357 E=     -398.0627821329 steps=  388 RMS= 0.98549E-03 Markov E=    -403.7452433     t=   225226.6
Qu      57358 E=     -393.1479136526 steps=  748 RMS= 0.93740E-03 Markov E=    -403.7452433     t=   225229.7
Qu      57359 E=     -393.2492042384 steps=  663 RMS= 0.70150E-03 Markov E=    -403.7452433     t=   225232.3
Qu      57360 E=     -395.1206519098 steps=  488 RMS= 0.95292E-03 Markov E=    -403.7452433     t=   225233.9
Qu      57361 E=     -403.7452363203 steps=  494 RMS= 0.87130E-03 Markov E=    -403.7452433     t=   225235.5
Qu      57362 E=     -393.2452872551 steps=  791 RMS= 0.80362E-03 Markov E=    -403.7452363     t=   225238.7
Qu      57363 E=     -403.7452586834 steps=  461 RMS= 0.84662E-03 Markov E=    -403.7452363     t=   225240.2
Qu      57364 E=     -398.0862253718 steps=  389 RMS= 0.85008E-03 Markov E=    -403.7452587     t=   225241.4
Qu      57365 E=     -403.7452399046 steps=  348 RMS= 0.92423E-03 Markov E=    -403.7452587     t=   225242.4
Qu      57366 E=     -388.2363197983 steps=  897 RMS= 0.88509E-03 Markov E=    -403.7452399     t=   225246.2
Qu      57367 E=     -394.0331490949 steps=  453 RMS= 0.92414E-03 Markov E=    -403.7452399     t=   225247.7
Qu      57368 E=     -392.0761480433 steps=  606 RMS= 0.94043E-03 Markov E=    -403.7452399     t=   225249.9
Qu      57369 E=     -398.0862322320 steps=  363 RMS= 0.94619E-03 Markov E=    -403.7452399     t=   225251.0
Qu      57370 E=     -403.7452313271 steps=  309 RMS= 0.95851E-03 Markov E=    -403.7452399     t=   225251.8
Qu      57371 E=     -403.7452636919 steps=  372 RMS= 0.85208E-03 Markov E=    -403.7452313     t=   225252.9
Qu      57372 E=     -403.7452266950 steps=  479 RMS= 0.86314E-03 Markov E=    -403.7452637     t=   225254.5
Qu      57373 E=     -396.2320410038 steps=  864 RMS= 0.92199E-03 Markov E=    -403.7452267     t=   225258.1
Qu      57374 E=     -389.0054417570 steps=  577 RMS= 0.91717E-03 Markov E=    -403.7452267     t=   225260.2
Qu      57375 E=     -395.1926561598 steps=  366 RMS= 0.82372E-03 Markov E=    -403.7452267     t=   225261.3
Qu      57376 E=     -403.7452477941 steps=  346 RMS= 0.97843E-03 Markov E=    -403.7452267     t=   225262.3
Qu      57377 E=     -385.7328509217 steps=  619 RMS= 0.74414E-03 Markov E=    -403.7452478     t=   225264.6
Qu      57378 E=     -403.7452151288 steps=  282 RMS= 0.98929E-03 Markov E=    -403.7452478     t=   225265.4
Qu      57379 E=     -400.1885384556 steps=  461 RMS= 0.97242E-03 Markov E=    -403.7452151     t=   225266.9
Qu      57380 E=     -398.0862527689 steps=  417 RMS= 0.87369E-03 Markov E=    -403.7452151     t=   225268.2
Qu      57381 E=     -404.8069333998 steps=  779 RMS= 0.94833E-03 Markov E=    -403.7452151     t=   225271.4
Qu      57382 E=     2964.0028508662 steps=  415 RMS= 0.81988E-03 Markov E=    -404.8069334     t=   225272.6
Qu      57383 E=     -398.0862323191 steps=  617 RMS= 0.93850E-03 Markov E=    -404.8069334     t=   225275.0
Qu      57384 E=     -403.7452563733 steps=  363 RMS= 0.94749E-03 Markov E=    -404.8069334     t=   225276.0
Qu      57385 E=     -389.9486650507 steps=  762 RMS= 0.88646E-03 Markov E=    -403.7452564     t=   225279.2
Qu      57386 E=     -403.7452420631 steps=  348 RMS= 0.82195E-03 Markov E=    -403.7452564     t=   225280.1
Qu      57387 E=     -395.1926360341 steps=  635 RMS= 0.97083E-03 Markov E=    -403.7452421     t=   225282.6
Qu      57388 E=     3260.4464203290 steps=  599 RMS= 0.94409E-03 Markov E=    -403.7452421     t=   225284.8
Qu      57389 E=     -403.7452356400 steps=  463 RMS= 0.99380E-03 Markov E=    -403.7452421     t=   225286.3
Qu      57390 E=     -395.1926215511 steps=  339 RMS= 0.95779E-03 Markov E=    -403.7452356     t=   225287.2
Qu      57391 E=     2963.5438451487 steps=  500 RMS= 0.93997E-03 Markov E=    -403.7452356     t=   225288.9
Qu      57392 E=     -398.0628017017 steps=  388 RMS= 0.97619E-03 Markov E=    -403.7452356     t=   225290.1
Qu      57393 E=     -403.7452348530 steps=  442 RMS= 0.92104E-03 Markov E=    -403.7452356     t=   225291.5
Qu      57394 E=     -403.7452616577 steps=  438 RMS= 0.93655E-03 Markov E=    -403.7452349     t=   225292.8
Qu      57395 E=     -388.7727246847 steps=  619 RMS= 0.85006E-03 Markov E=    -403.7452617     t=   225295.2
Qu      57396 E=     3288.4375858128 steps=  821 RMS= 0.42146E-03 Markov E=    -403.7452617     t=   225298.5
Qu      57397 E=     -393.2187380657 steps=  634 RMS= 0.55596E-03 Markov E=    -403.7452617     t=   225300.9
Qu      57398 E=     -393.1480750273 steps=  641 RMS= 0.85746E-03 Markov E=    -403.7452617     t=   225303.4
Qu      57399 E=     -393.1638833546 steps=  677 RMS= 0.88355E-03 Markov E=    -403.7452617     t=   225306.0
Qu      57400 E=     -398.0627942818 steps=  368 RMS= 0.95183E-03 Markov E=    -403.7452617     t=   225307.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      57401 E=     -399.9938549166 steps=  569 RMS= 0.72498E-03 Markov E=    -403.7452617     t=   225309.3
Qu      57402 E=     -403.7452633838 steps=  428 RMS= 0.93534E-03 Markov E=    -403.7452617     t=   225310.6
Qu      57403 E=     2965.8577157375 steps=  474 RMS= 0.79531E-03 Markov E=    -403.7452634     t=   225312.2
Qu      57404 E=     -403.7452302678 steps=  308 RMS= 0.89676E-03 Markov E=    -403.7452634     t=   225313.0
Qu      57405 E=     -403.7644608062 steps=  784 RMS= 0.61865E-03 Markov E=    -403.7452303     t=   225316.2
Qu      57406 E=     -390.9717935654 steps=  484 RMS= 0.88712E-03 Markov E=    -403.7644608     t=   225317.8
Qu      57407 E=     -389.1991674686 steps=  596 RMS= 0.65933E-03 Markov E=    -403.7644608     t=   225320.1
Qu      57408 E=     -398.0862428801 steps=  415 RMS= 0.87109E-03 Markov E=    -403.7644608     t=   225321.3
Qu      57409 E=     -370.8694063991 steps=  576 RMS= 0.78838E-03 Markov E=    -403.7644608     t=   225323.4
Qu      57410 E=     -403.7477050542 steps=  738 RMS= 0.97827E-03 Markov E=    -403.7644608     t=   225326.4
Qu      57411 E=     -398.0861993872 steps=  414 RMS= 0.98085E-03 Markov E=    -403.7477051     t=   225327.7
Qu      57412 E=     -398.0627852223 steps=  338 RMS= 0.89735E-03 Markov E=    -403.7477051     t=   225328.6
Qu      57413 E=     -394.0331512979 steps=  503 RMS= 0.97122E-03 Markov E=    -403.7477051     t=   225330.3
Qu      57414 E=     -398.0988695586 steps=  585 RMS= 0.77789E-03 Markov E=    -403.7477051     t=   225332.4
Qu      57415 E=     -393.9537834530 steps=  429 RMS= 0.81928E-03 Markov E=    -403.7477051     t=   225333.8
Qu      57416 E=     -386.6094875879 steps=  757 RMS= 0.87507E-03 Markov E=    -403.7477051     t=   225336.9
WARNING - Quench   57417  did not converge
Qu      57417 E=   912849.9071750257 steps=10000 RMS=  1.0846     Markov E=    -403.7477051     t=   225390.3
Qu      57418 E=     -393.2478940376 steps=  571 RMS= 0.81522E-03 Markov E=    -403.7477051     t=   225392.4
Qu      57419 E=     -393.2478917878 steps=  923 RMS= 0.92696E-03 Markov E=    -403.7477051     t=   225396.4
Qu      57420 E=     -403.7452569863 steps=  272 RMS= 0.70470E-03 Markov E=    -403.7477051     t=   225397.1
Qu      57421 E=     -395.1926707561 steps=  433 RMS= 0.84070E-03 Markov E=    -403.7452570     t=   225398.4
Qu      57422 E=     -389.8525397384 steps=  752 RMS= 0.86876E-03 Markov E=    -403.7452570     t=   225401.5
Qu      57423 E=     -398.0915599870 steps=  464 RMS= 0.91405E-03 Markov E=    -403.7452570     t=   225403.0
Qu      57424 E=     -392.9918168962 steps=  584 RMS= 0.59754E-03 Markov E=    -403.7452570     t=   225405.1
Qu      57425 E=     -395.1926205240 steps=  419 RMS= 0.97786E-03 Markov E=    -403.7452570     t=   225406.4
Qu      57426 E=     -393.1767552803 steps=  779 RMS= 0.79337E-03 Markov E=    -403.7452570     t=   225409.5
Qu      57427 E=     -403.7452471850 steps=  367 RMS= 0.96109E-03 Markov E=    -403.7452570     t=   225410.6
Qu      57428 E=     -395.1926490688 steps=  400 RMS= 0.77813E-03 Markov E=    -403.7452472     t=   225411.8
Qu      57429 E=     -403.7452159440 steps=  733 RMS= 0.97007E-03 Markov E=    -403.7452472     t=   225414.8
Qu      57430 E=     -395.1926617294 steps=  383 RMS= 0.85610E-03 Markov E=    -403.7452159     t=   225415.9
Qu      57431 E=     3276.2316510362 steps=  757 RMS= 0.98214E-03 Markov E=    -403.7452159     t=   225419.0
Qu      57432 E=     -403.7452582674 steps=  770 RMS= 0.66362E-03 Markov E=    -403.7452159     t=   225422.2
Qu      57433 E=     -395.1926518271 steps=  419 RMS= 0.97075E-03 Markov E=    -403.7452583     t=   225423.5
Qu      57434 E=     -403.7452626000 steps=  419 RMS= 0.98583E-03 Markov E=    -403.7452583     t=   225424.8
Qu      57435 E=     -395.1926609992 steps=  477 RMS= 0.88930E-03 Markov E=    -403.7452626     t=   225426.4
Qu      57436 E=     -399.3610759935 steps=  346 RMS= 0.81850E-03 Markov E=    -403.7452626     t=   225427.4
Qu      57437 E=     -403.7452558133 steps=  392 RMS= 0.93871E-03 Markov E=    -403.7452626     t=   225428.5
Qu      57438 E=     -393.2491097897 steps=  724 RMS= 0.95063E-03 Markov E=    -403.7452558     t=   225431.4
Qu      57439 E=     -398.0862502441 steps=  478 RMS= 0.96208E-03 Markov E=    -403.7452558     t=   225433.0
Qu      57440 E=     -403.7452456537 steps=  453 RMS= 0.84419E-03 Markov E=    -403.7452558     t=   225434.5
Qu      57441 E=     -403.7452463034 steps=  381 RMS= 0.88771E-03 Markov E=    -403.7452457     t=   225435.6
Qu      57442 E=     -395.1926344658 steps=  366 RMS= 0.93334E-03 Markov E=    -403.7452463     t=   225436.6
Qu      57443 E=     -381.8815066950 steps=  491 RMS= 0.89514E-03 Markov E=    -403.7452463     t=   225438.3
Qu      57444 E=     -403.7452663857 steps=  454 RMS= 0.94721E-03 Markov E=    -403.7452463     t=   225439.7
Qu      57445 E=     -393.6518240910 steps=  879 RMS= 0.75392E-03 Markov E=    -403.7452664     t=   225443.5
Qu      57446 E=     -389.0267175937 steps=  453 RMS= 0.98864E-03 Markov E=    -403.7452664     t=   225445.0
Qu      57447 E=     2966.5828522817 steps=  667 RMS= 0.84706E-03 Markov E=    -403.7452664     t=   225447.6
Qu      57448 E=     -403.7452401264 steps=  392 RMS= 0.95599E-03 Markov E=    -403.7452664     t=   225448.7
Qu      57449 E=     -398.0862492607 steps=  469 RMS= 0.91079E-03 Markov E=    -403.7452401     t=   225450.3
Qu      57450 E=     2092.8068487456 steps=  625 RMS= 0.96374E-03 Markov E=    -403.7452401     t=   225452.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      57451 E=     -403.7452585045 steps=  381 RMS= 0.90545E-03 Markov E=    -403.7452401     t=   225453.8
Qu      57452 E=     -403.7452572842 steps=  366 RMS= 0.86306E-03 Markov E=    -403.7452585     t=   225454.8
Qu      57453 E=     -398.0862618003 steps=  500 RMS= 0.95502E-03 Markov E=    -403.7452573     t=   225456.5
Qu      57454 E=     -398.0862587081 steps=  757 RMS= 0.76644E-03 Markov E=    -403.7452573     t=   225459.6
Qu      57455 E=   147639.3500948915 steps= 4032 RMS= 0.94148E-03 Markov E=    -403.7452573     t=   225480.9
Qu      57456 E=     -395.0256484966 steps=  910 RMS= 0.61010E-03 Markov E=    -403.7452573     t=   225484.8
Qu      57457 E=     -403.7452393141 steps=  332 RMS= 0.79358E-03 Markov E=    -403.7452573     t=   225485.7
Qu      57458 E=     -373.2692821002 steps=  512 RMS= 0.71548E-03 Markov E=    -403.7452393     t=   225487.5
Qu      57459 E=     -395.1926415334 steps=  470 RMS= 0.99549E-03 Markov E=    -403.7452393     t=   225489.0
Qu      57460 E=     -403.7452631205 steps=  325 RMS= 0.97181E-03 Markov E=    -403.7452393     t=   225489.9
Qu      57461 E=     -403.7452344612 steps=  376 RMS= 0.95618E-03 Markov E=    -403.7452631     t=   225491.0
Qu      57462 E=     -391.9809362893 steps=  731 RMS= 0.94862E-03 Markov E=    -403.7452345     t=   225493.9
Qu      57463 E=     -395.1926045369 steps=  352 RMS= 0.95745E-03 Markov E=    -403.7452345     t=   225494.9
Qu      57464 E=     -395.1926842833 steps=  437 RMS= 0.65545E-03 Markov E=    -403.7452345     t=   225496.3
Qu      57465 E=     -398.0628024438 steps=  762 RMS= 0.83350E-03 Markov E=    -403.7452345     t=   225499.4
Qu      57466 E=     -392.3109153517 steps=  487 RMS= 0.86276E-03 Markov E=    -403.7452345     t=   225501.0
Qu      57467 E=     -398.0862418181 steps=  372 RMS= 0.91951E-03 Markov E=    -403.7452345     t=   225502.1
Qu      57468 E=     -384.0619172457 steps=  913 RMS= 0.99758E-03 Markov E=    -403.7452345     t=   225505.9
Qu      57469 E=     -398.0627956743 steps=  892 RMS= 0.73844E-03 Markov E=    -403.7452345     t=   225509.7
Qu      57470 E=     -404.9165908001 steps=  815 RMS= 0.62195E-03 Markov E=    -403.7452345     t=   225513.0
Qu      57471 E=     -393.1480273282 steps=  594 RMS= 0.83892E-03 Markov E=    -404.9165908     t=   225515.2
Qu      57472 E=     -398.0862436557 steps=  382 RMS= 0.80726E-03 Markov E=    -404.9165908     t=   225516.3
Qu      57473 E=     -395.2822584927 steps=  430 RMS= 0.95471E-03 Markov E=    -404.9165908     t=   225517.7
Qu      57474 E=     -395.1926304004 steps=  305 RMS= 0.87030E-03 Markov E=    -404.9165908     t=   225518.5
Qu      57475 E=     -398.0862600194 steps=  358 RMS= 0.54320E-03 Markov E=    -404.9165908     t=   225519.5
Qu      57476 E=     -403.7452607071 steps=  334 RMS= 0.65073E-03 Markov E=    -404.9165908     t=   225520.4
Qu      57477 E=     -403.7452533397 steps=  389 RMS= 0.85830E-03 Markov E=    -404.9165908     t=   225521.6
Qu      57478 E=     -390.8996028305 steps=  451 RMS= 0.90758E-03 Markov E=    -403.7452533     t=   225523.0
Qu      57479 E=     -389.7708992440 steps=  499 RMS= 0.95027E-03 Markov E=    -403.7452533     t=   225524.7
Qu      57480 E=     -396.7161224807 steps=  389 RMS= 0.87688E-03 Markov E=    -403.7452533     t=   225525.8
Qu      57481 E=     -403.7452223416 steps=  318 RMS= 0.96351E-03 Markov E=    -403.7452533     t=   225526.7
Qu      57482 E=     -403.7452035770 steps=  332 RMS= 0.99117E-03 Markov E=    -403.7452223     t=   225527.6
Qu      57483 E=     -398.5223001730 steps=  432 RMS= 0.99270E-03 Markov E=    -403.7452036     t=   225529.0
Qu      57484 E=     -394.0331695249 steps=  534 RMS= 0.86298E-03 Markov E=    -403.7452036     t=   225530.9
Qu      57485 E=     -395.1926501743 steps=  370 RMS= 0.95068E-03 Markov E=    -403.7452036     t=   225531.9
Qu      57486 E=     -403.7452631407 steps=  400 RMS= 0.95391E-03 Markov E=    -403.7452036     t=   225533.1
Qu      57487 E=     -398.1205249118 steps=  733 RMS= 0.91520E-03 Markov E=    -403.7452631     t=   225536.1
Qu      57488 E=     2098.2589548953 steps=  666 RMS= 0.95408E-03 Markov E=    -403.7452631     t=   225538.7
Qu      57489 E=     2972.1191171860 steps=  589 RMS= 0.73329E-03 Markov E=    -403.7452631     t=   225540.9
Qu      57490 E=     -400.0522895645 steps=  428 RMS= 0.71973E-03 Markov E=    -403.7452631     t=   225542.2
Qu      57491 E=     -403.7452360980 steps=  354 RMS= 0.99568E-03 Markov E=    -403.7452631     t=   225543.2
Qu      57492 E=     -391.6285702914 steps=  518 RMS= 0.86317E-03 Markov E=    -403.7452361     t=   225545.0
Qu      57493 E=     3312.4047900103 steps=  715 RMS= 0.90239E-03 Markov E=    -403.7452361     t=   225547.9
Qu      57494 E=     -398.0862403023 steps=  340 RMS= 0.92133E-03 Markov E=    -403.7452361     t=   225548.8
Qu      57495 E=     2100.2956904043 steps=  680 RMS= 0.60077E-03 Markov E=    -403.7452361     t=   225551.5
Qu      57496 E=     -393.2478840607 steps=  757 RMS= 0.85933E-03 Markov E=    -403.7452361     t=   225554.6
Qu      57497 E=     -395.1926582335 steps=  447 RMS= 0.83518E-03 Markov E=    -403.7452361     t=   225556.0
Qu      57498 E=     -393.2483093830 steps=  714 RMS= 0.98617E-03 Markov E=    -403.7452361     t=   225558.8
Qu      57499 E=     2104.6092608899 steps=  664 RMS= 0.99725E-03 Markov E=    -403.7452361     t=   225561.4
Qu      57500 E=     -403.7452375661 steps=  294 RMS= 0.97846E-03 Markov E=    -403.7452361     t=   225562.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu      57501 E=     -398.0862216383 steps=  496 RMS= 0.92129E-03 Markov E=    -403.7452376     t=   225563.8
Qu      57502 E=     -383.4062201566 steps= 1011 RMS= 0.90177E-03 Markov E=    -403.7452376     t=   225568.2
Qu      57503 E=     -403.7452271151 steps=  351 RMS= 0.90669E-03 Markov E=    -403.7452376     t=   225569.2
Qu      57504 E=     -398.0862550450 steps=  470 RMS= 0.71749E-03 Markov E=    -403.7452271     t=   225570.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57505  did not converge
Qu      57505 E=   147630.9799637416 steps= 3734 RMS= 0.21599E-02 Markov E=    -403.7452271     t=   225590.9
Qu      57506 E=     -403.7452477184 steps=  319 RMS= 0.97302E-03 Markov E=    -403.7452271     t=   225591.8
Qu      57507 E=     -403.7452692769 steps=  423 RMS= 0.98624E-03 Markov E=    -403.7452477     t=   225593.1
Qu      57508 E=     -395.1926898749 steps=  507 RMS= 0.72497E-03 Markov E=    -403.7452693     t=   225594.8
Qu      57509 E=     -403.7452037324 steps=  337 RMS= 0.95999E-03 Markov E=    -403.7452693     t=   225595.7
Qu      57510 E=     -403.7452463971 steps=  353 RMS= 0.98795E-03 Markov E=    -403.7452037     t=   225596.7
Qu      57511 E=     -403.7452395303 steps=  329 RMS= 0.87351E-03 Markov E=    -403.7452464     t=   225597.6
Qu      57512 E=     -403.7452250684 steps=  339 RMS= 0.90683E-03 Markov E=    -403.7452395     t=   225598.6
Qu      57513 E=     -395.1926464385 steps=  710 RMS= 0.90168E-03 Markov E=    -403.7452251     t=   225601.4
Qu      57514 E=     -396.7161148722 steps=  348 RMS= 0.94925E-03 Markov E=    -403.7452251     t=   225602.4
Qu      57515 E=     -398.0862386099 steps=  567 RMS= 0.95401E-03 Markov E=    -403.7452251     t=   225604.5
Qu      57516 E=     -403.7452557579 steps=  320 RMS= 0.86229E-03 Markov E=    -403.7452251     t=   225605.4
Qu      57517 E=     -395.1926647379 steps=  427 RMS= 0.85044E-03 Markov E=    -403.7452558     t=   225606.7
Qu      57518 E=     -403.7452529693 steps=  464 RMS= 0.96070E-03 Markov E=    -403.7452558     t=   225608.2
Qu      57519 E=     -403.7452024673 steps=  315 RMS= 0.95882E-03 Markov E=    -403.7452530     t=   225609.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57520  did not converge
Qu      57520 E=   418586.5425890812 steps= 6351 RMS= 0.12371E-01 Markov E=    -403.7452025     t=   225644.3
Qu      57521 E=     -403.7452130343 steps=  325 RMS= 0.85916E-03 Markov E=    -403.7452025     t=   225645.2
Qu      57522 E=     -390.7687251422 steps=  613 RMS= 0.88064E-03 Markov E=    -403.7452130     t=   225647.6
Qu      57523 E=     -403.7452508254 steps=  323 RMS= 0.72194E-03 Markov E=    -403.7452130     t=   225648.5
Qu      57524 E=     -403.7452415909 steps=  360 RMS= 0.91682E-03 Markov E=    -403.7452508     t=   225649.5
Qu      57525 E=     -393.2478713056 steps=  548 RMS= 0.83332E-03 Markov E=    -403.7452416     t=   225651.5
Qu      57526 E=     -389.4013407440 steps=  680 RMS= 0.95037E-03 Markov E=    -403.7452416     t=   225654.2
Qu      57527 E=     -398.0862097464 steps=  368 RMS= 0.98764E-03 Markov E=    -403.7452416     t=   225655.2
Qu      57528 E=     -393.1480298338 steps=  497 RMS= 0.88039E-03 Markov E=    -403.7452416     t=   225656.9
Qu      57529 E=     -403.7452362856 steps=  289 RMS= 0.78956E-03 Markov E=    -403.7452416     t=   225657.7
Qu      57530 E=     -403.7452104877 steps=  307 RMS= 0.94497E-03 Markov E=    -403.7452363     t=   225658.5
Qu      57531 E=     -403.7452519302 steps=  381 RMS= 0.98901E-03 Markov E=    -403.7452105     t=   225659.7
Qu      57532 E=     -403.7452470897 steps=  374 RMS= 0.94965E-03 Markov E=    -403.7452519     t=   225660.8
Qu      57533 E=     -403.7452283337 steps=  313 RMS= 0.96089E-03 Markov E=    -403.7452471     t=   225661.6
Qu      57534 E=     -396.7161076247 steps=  324 RMS= 0.99996E-03 Markov E=    -403.7452283     t=   225662.5
Qu      57535 E=     -399.3610841674 steps=  362 RMS= 0.98185E-03 Markov E=    -403.7452283     t=   225663.5
Qu      57536 E=     -393.2477659992 steps=  426 RMS= 0.96242E-03 Markov E=    -403.7452283     t=   225664.9
Qu      57537 E=     -402.1430786194 steps=  388 RMS= 0.99995E-03 Markov E=    -403.7452283     t=   225666.0
Qu      57538 E=     -403.7452535073 steps=  441 RMS= 0.81287E-03 Markov E=    -403.7452283     t=   225667.4
Qu      57539 E=     -393.1611400648 steps=  647 RMS= 0.76349E-03 Markov E=    -403.7452535     t=   225669.9
Qu      57540 E=     -398.2031557622 steps=  780 RMS= 0.97973E-03 Markov E=    -403.7452535     t=   225673.1
Qu      57541 E=     -402.7938461848 steps=  519 RMS= 0.88346E-03 Markov E=    -403.7452535     t=   225674.9
Qu      57542 E=     -395.1926533243 steps=  417 RMS= 0.82041E-03 Markov E=    -403.7452535     t=   225676.1
Qu      57543 E=     -398.0862441668 steps=  519 RMS= 0.97811E-03 Markov E=    -403.7452535     t=   225678.0
Qu      57544 E=     -393.2478497865 steps=  672 RMS= 0.87141E-03 Markov E=    -403.7452535     t=   225680.6
Qu      57545 E=     -403.7452667786 steps=  383 RMS= 0.95206E-03 Markov E=    -403.7452535     t=   225681.7
Qu      57546 E=     -395.1926366913 steps=  388 RMS= 0.99488E-03 Markov E=    -403.7452668     t=   225682.8
Qu      57547 E=     -400.8977174506 steps=  377 RMS= 0.88074E-03 Markov E=    -403.7452668     t=   225683.9
Qu      57548 E=     -395.1926630610 steps=  368 RMS= 0.87716E-03 Markov E=    -403.7452668     t=   225685.0
Qu      57549 E=     -403.7452564598 steps=  303 RMS= 0.72858E-03 Markov E=    -403.7452668     t=   225685.8
Qu      57550 E=     -389.0053990366 steps=  608 RMS= 0.99842E-03 Markov E=    -403.7452565     t=   225688.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      57551 E=     -403.7452482433 steps=  469 RMS= 0.98636E-03 Markov E=    -403.7452565     t=   225689.6
Qu      57552 E=     -398.0862478045 steps=  394 RMS= 0.99896E-03 Markov E=    -403.7452482     t=   225690.8
Qu      57553 E=     -403.7452580093 steps=  396 RMS= 0.64019E-03 Markov E=    -403.7452482     t=   225692.0
Qu      57554 E=     -384.7694070965 steps=  421 RMS= 0.90133E-03 Markov E=    -403.7452580     t=   225693.3
Qu      57555 E=     -394.4379572520 steps=  482 RMS= 0.95745E-03 Markov E=    -403.7452580     t=   225694.9
Qu      57556 E=     -396.7161286448 steps=  369 RMS= 0.99306E-03 Markov E=    -403.7452580     t=   225695.9
Qu      57557 E=     -395.1926555520 steps=  385 RMS= 0.99504E-03 Markov E=    -403.7452580     t=   225697.1
Qu      57558 E=     -398.0792683339 steps=  890 RMS= 0.60656E-03 Markov E=    -403.7452580     t=   225700.9
Qu      57559 E=     -396.7161385856 steps=  402 RMS= 0.87564E-03 Markov E=    -403.7452580     t=   225702.1
Qu      57560 E=     -403.7452326474 steps=  382 RMS= 0.72556E-03 Markov E=    -403.7452580     t=   225703.2
Qu      57561 E=     -393.2478853543 steps=  527 RMS= 0.92369E-03 Markov E=    -403.7452326     t=   225705.0
Qu      57562 E=     -393.2478644876 steps=  715 RMS= 0.81918E-03 Markov E=    -403.7452326     t=   225707.9
Qu      57563 E=     -398.0862374869 steps=  390 RMS= 0.96820E-03 Markov E=    -403.7452326     t=   225709.0
Qu      57564 E=     -398.0862271905 steps=  413 RMS= 0.99922E-03 Markov E=    -403.7452326     t=   225710.3
Qu      57565 E=     -404.2581341857 steps=  515 RMS= 0.58763E-03 Markov E=    -403.7452326     t=   225712.1
Qu      57566 E=     -404.2581317886 steps=  546 RMS= 0.93624E-03 Markov E=    -404.2581342     t=   225714.0
Qu      57567 E=     -390.0815427323 steps=  641 RMS= 0.97992E-03 Markov E=    -404.2581318     t=   225716.4
Qu      57568 E=     -404.2580872025 steps=  365 RMS= 0.92083E-03 Markov E=    -404.2581318     t=   225717.5
Qu      57569 E=     -393.3489849328 steps=  515 RMS= 0.95917E-03 Markov E=    -404.2580872     t=   225719.3
Qu      57570 E=     -404.2581057210 steps=  413 RMS= 0.95672E-03 Markov E=    -404.2580872     t=   225720.5
Qu      57571 E=     -402.9476821877 steps=  461 RMS= 0.80273E-03 Markov E=    -404.2581057     t=   225722.0
Qu      57572 E=     -398.4044837202 steps=  408 RMS= 0.89499E-03 Markov E=    -404.2581057     t=   225723.3
Qu      57573 E=     -390.1687691186 steps=  661 RMS= 0.92028E-03 Markov E=    -404.2581057     t=   225725.8
Qu      57574 E=     -404.2580803166 steps=  341 RMS= 0.95345E-03 Markov E=    -404.2581057     t=   225726.7
Qu      57575 E=     -394.1726949708 steps= 1253 RMS= 0.71104E-03 Markov E=    -404.2580803     t=   225732.4
Qu      57576 E=     -387.2913494215 steps= 1075 RMS= 0.94213E-03 Markov E=    -404.2580803     t=   225737.2
Qu      57577 E=     -393.4351963341 steps=  756 RMS= 0.98938E-03 Markov E=    -404.2580803     t=   225740.2
Qu      57578 E=     -399.0809956126 steps=  468 RMS= 0.97370E-03 Markov E=    -404.2580803     t=   225741.8
Qu      57579 E=     -404.2581134252 steps=  409 RMS= 0.78177E-03 Markov E=    -404.2580803     t=   225743.0
Qu      57580 E=     2153.1911046572 steps=  717 RMS= 0.76097E-03 Markov E=    -404.2581134     t=   225745.9
Qu      57581 E=     -392.8376274506 steps=  699 RMS= 0.94859E-03 Markov E=    -404.2581134     t=   225748.6
Qu      57582 E=     -395.7157509678 steps=  449 RMS= 0.96664E-03 Markov E=    -404.2581134     t=   225750.0
Qu      57583 E=     -400.1648637074 steps=  423 RMS= 0.92471E-03 Markov E=    -404.2581134     t=   225751.3
Qu      57584 E=     -398.4044758264 steps=  469 RMS= 0.95551E-03 Markov E=    -404.2581134     t=   225752.8
Qu      57585 E=     -394.1726545287 steps=  702 RMS= 0.90762E-03 Markov E=    -404.2581134     t=   225755.5
Qu      57586 E=     -386.6522205949 steps=  693 RMS= 0.96711E-03 Markov E=    -404.2581134     t=   225758.3
Qu      57587 E=     -404.2581178407 steps=  490 RMS= 0.92264E-03 Markov E=    -404.2581134     t=   225759.9
Qu      57588 E=     -398.4044940601 steps=  448 RMS= 0.98159E-03 Markov E=    -404.2581178     t=   225761.3
Qu      57589 E=     -404.2581055238 steps=  409 RMS= 0.77574E-03 Markov E=    -404.2581178     t=   225762.6
Qu      57590 E=     -398.4044993114 steps=  390 RMS= 0.84285E-03 Markov E=    -404.2581055     t=   225763.7
Qu      57591 E=     -403.5307462812 steps=  425 RMS= 0.91434E-03 Markov E=    -404.2581055     t=   225765.1
Qu      57592 E=     -390.6221606844 steps=  685 RMS= 0.83894E-03 Markov E=    -403.5307463     t=   225767.8
Qu      57593 E=     -393.8183251020 steps=  444 RMS= 0.93153E-03 Markov E=    -403.5307463     t=   225769.2
Qu      57594 E=     -383.2484756777 steps=  621 RMS= 0.94397E-03 Markov E=    -403.5307463     t=   225771.6
Qu      57595 E=     -399.0810025535 steps=  613 RMS= 0.63006E-03 Markov E=    -403.5307463     t=   225774.0
Qu      57596 E=     -404.2581107752 steps=  515 RMS= 0.97125E-03 Markov E=    -403.5307463     t=   225775.8
Qu      57597 E=     -398.4045008276 steps=  413 RMS= 0.83863E-03 Markov E=    -404.2581108     t=   225777.1
Qu      57598 E=     -394.0439864687 steps=  826 RMS= 0.83241E-03 Markov E=    -404.2581108     t=   225780.6
Qu      57599 E=     -394.1726637098 steps=  581 RMS= 0.71010E-03 Markov E=    -404.2581108     t=   225782.7
Qu      57600 E=     -404.2580956428 steps=  385 RMS= 0.85693E-03 Markov E=    -404.2581108     t=   225783.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu      57601 E=     -398.4044755226 steps=  396 RMS= 0.98828E-03 Markov E=    -404.2580956     t=   225785.1
Qu      57602 E=     -404.2581037821 steps=  413 RMS= 0.79590E-03 Markov E=    -404.2580956     t=   225786.4
WARNING - Quench   57603  did not converge
Qu      57603 E=  1014867.8831725620 steps=10000 RMS= 0.44099E-01 Markov E=    -404.2581038     t=   225841.2
Qu      57604 E=     -404.2580834522 steps=  368 RMS= 0.84590E-03 Markov E=    -404.2581038     t=   225842.2
Qu      57605 E=     -398.4044229003 steps=  344 RMS= 0.99134E-03 Markov E=    -404.2580835     t=   225843.2
Qu      57606 E=     3259.9738016395 steps=  540 RMS= 0.99446E-03 Markov E=    -404.2580835     t=   225845.1
Qu      57607 E=     -404.2581063077 steps=  395 RMS= 0.80659E-03 Markov E=    -404.2580835     t=   225846.3
Qu      57608 E=     -399.9718453754 steps=  531 RMS= 0.99957E-03 Markov E=    -404.2581063     t=   225848.2
Qu      57609 E=     -404.2581073791 steps=  426 RMS= 0.70528E-03 Markov E=    -404.2581063     t=   225849.5
Qu      57610 E=     -404.2580888333 steps=  497 RMS= 0.97643E-03 Markov E=    -404.2581074     t=   225851.2
Qu      57611 E=     -404.2581030568 steps=  441 RMS= 0.93984E-03 Markov E=    -404.2580888     t=   225852.6
Qu      57612 E=     -395.7467618722 steps=  682 RMS= 0.97782E-03 Markov E=    -404.2581031     t=   225855.3
Qu      57613 E=     -395.7540776102 steps=  453 RMS= 0.76906E-03 Markov E=    -404.2581031     t=   225856.8
Qu      57614 E=     -404.1091983164 steps=  481 RMS= 0.84025E-03 Markov E=    -404.2581031     t=   225858.4
Qu      57615 E=     -402.0112874807 steps=  434 RMS= 0.97103E-03 Markov E=    -404.1091983     t=   225859.8
Qu      57616 E=     -398.2939604304 steps=  894 RMS= 0.55209E-03 Markov E=    -404.1091983     t=   225863.6
Qu      57617 E=     -397.6593343627 steps=  682 RMS= 0.71221E-03 Markov E=    -404.1091983     t=   225866.3
Qu      57618 E=     -404.1091603735 steps=  354 RMS= 0.87923E-03 Markov E=    -404.1091983     t=   225867.3
Qu      57619 E=     -396.4163642336 steps=  423 RMS= 0.92210E-03 Markov E=    -404.1091604     t=   225868.6
Qu      57620 E=     -397.6593370737 steps=  531 RMS= 0.80440E-03 Markov E=    -404.1091604     t=   225870.5
Qu      57621 E=     -404.1091829859 steps=  425 RMS= 0.79468E-03 Markov E=    -404.1091604     t=   225871.8
Qu      57622 E=     -404.1091266647 steps=  317 RMS= 0.75181E-03 Markov E=    -404.1091830     t=   225872.7
Qu      57623 E=     -396.4163788568 steps=  442 RMS= 0.87904E-03 Markov E=    -404.1091267     t=   225874.1
Qu      57624 E=     -366.2872606870 steps=  723 RMS= 0.94945E-03 Markov E=    -404.1091267     t=   225877.0
Qu      57625 E=     -404.1091873640 steps=  385 RMS= 0.96329E-03 Markov E=    -404.1091267     t=   225878.1
Qu      57626 E=     -403.9389122056 steps=  704 RMS= 0.90344E-03 Markov E=    -404.1091874     t=   225880.9
Qu      57627 E=     -403.9259862972 steps=  367 RMS= 0.83758E-03 Markov E=    -403.9389122     t=   225881.9
Qu      57628 E=     -397.6593183303 steps=  445 RMS= 0.88629E-03 Markov E=    -403.9259863     t=   225883.3
Qu      57629 E=     -391.4891072326 steps=  417 RMS= 0.71486E-03 Markov E=    -403.9259863     t=   225884.6
Qu      57630 E=     -403.9259905375 steps=  348 RMS= 0.98518E-03 Markov E=    -403.9259863     t=   225885.6
Qu      57631 E=     -397.6593161537 steps=  588 RMS= 0.88553E-03 Markov E=    -403.9259905     t=   225887.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57632  did not converge
Qu      57632 E=     -391.2612822491 steps=  998 RMS= 0.51666E-02 Markov E=    -403.9259905     t=   225892.4
Qu      57633 E=     -397.6595053804 steps=  605 RMS= 0.98753E-03 Markov E=    -403.9259905     t=   225894.6
Qu      57634 E=     -397.6593130309 steps=  618 RMS= 0.81643E-03 Markov E=    -403.9259905     t=   225897.0
Qu      57635 E=     -403.9259631401 steps=  341 RMS= 0.95306E-03 Markov E=    -403.9259905     t=   225897.9
Qu      57636 E=     -397.6593042452 steps=  354 RMS= 0.90419E-03 Markov E=    -403.9259631     t=   225898.9
Qu      57637 E=     -397.6888083777 steps=  806 RMS= 0.85004E-03 Markov E=    -403.9259631     t=   225902.3
Qu      57638 E=     -403.9259701171 steps=  305 RMS= 0.92581E-03 Markov E=    -403.9259631     t=   225903.1
Qu      57639 E=     -397.6593405745 steps=  468 RMS= 0.84462E-03 Markov E=    -403.9259701     t=   225904.7
Qu      57640 E=     -403.9259860225 steps=  325 RMS= 0.99223E-03 Markov E=    -403.9259701     t=   225905.5
Qu      57641 E=     -397.6793605594 steps=  675 RMS= 0.92039E-03 Markov E=    -403.9259860     t=   225908.2
Qu      57642 E=     -397.6593197110 steps=  454 RMS= 0.99523E-03 Markov E=    -403.9259860     t=   225909.7
Qu      57643 E=     -403.9259823810 steps=  409 RMS= 0.85198E-03 Markov E=    -403.9259860     t=   225910.9
Qu      57644 E=     -403.9259670170 steps=  391 RMS= 0.96127E-03 Markov E=    -403.9259824     t=   225912.1
Qu      57645 E=     -390.2939787322 steps=  674 RMS= 0.69628E-03 Markov E=    -403.9259670     t=   225914.8
Qu      57646 E=     -400.3822239657 steps=  388 RMS= 0.87251E-03 Markov E=    -403.9259670     t=   225916.0
Qu      57647 E=     -392.9664521117 steps=  619 RMS= 0.95059E-03 Markov E=    -403.9259670     t=   225918.3
Qu      57648 E=     -404.1092039968 steps=  417 RMS= 0.68825E-03 Markov E=    -403.9259670     t=   225919.6
Qu      57649 E=     -404.1091063068 steps=  340 RMS= 0.94797E-03 Markov E=    -404.1092040     t=   225920.6
Qu      57650 E=     -404.1091780120 steps=  371 RMS= 0.90112E-03 Markov E=    -404.1091063     t=   225921.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      57651 E=     -385.0674160629 steps=  757 RMS= 0.68963E-03 Markov E=    -404.1091780     t=   225924.6
Qu      57652 E=     -394.7610519388 steps=  735 RMS= 0.99685E-03 Markov E=    -404.1091780     t=   225927.6
Qu      57653 E=     -392.2344483862 steps=  726 RMS= 0.86362E-03 Markov E=    -404.1091780     t=   225930.5
Qu      57654 E=     -397.6593241357 steps=  705 RMS= 0.65278E-03 Markov E=    -404.1091780     t=   225933.4
Qu      57655 E=     -400.5419331068 steps=  754 RMS= 0.99248E-03 Markov E=    -404.1091780     t=   225936.5
Qu      57656 E=     -398.2813669721 steps=  784 RMS= 0.64247E-03 Markov E=    -404.1091780     t=   225939.8
Qu      57657 E=     -388.2532647973 steps=  520 RMS= 0.92837E-03 Markov E=    -404.1091780     t=   225941.6
Qu      57658 E=     -388.3535641096 steps=  501 RMS= 0.84857E-03 Markov E=    -404.1091780     t=   225943.3
Qu      57659 E=     -404.1091839303 steps=  397 RMS= 0.89961E-03 Markov E=    -404.1091780     t=   225944.5
Qu      57660 E=     -398.2813353454 steps=  781 RMS= 0.86703E-03 Markov E=    -404.1091839     t=   225947.8
Qu      57661 E=     -397.6907004351 steps=  767 RMS= 0.77118E-03 Markov E=    -404.1091839     t=   225950.9
Qu      57662 E=     -397.8169786854 steps=  933 RMS= 0.96545E-03 Markov E=    -404.1091839     t=   225954.9
Qu      57663 E=     -398.2812358832 steps=  927 RMS= 0.84863E-03 Markov E=    -404.1091839     t=   225958.9
Qu      57664 E=     -398.2813666374 steps=  467 RMS= 0.94987E-03 Markov E=    -404.1091839     t=   225960.5
Qu      57665 E=     -398.2813591058 steps=  751 RMS= 0.88305E-03 Markov E=    -404.1091839     t=   225963.6
Qu      57666 E=     -404.1091749453 steps=  416 RMS= 0.92501E-03 Markov E=    -404.1091839     t=   225964.9
Qu      57667 E=     -397.8342136586 steps=  854 RMS= 0.88802E-03 Markov E=    -404.1091749     t=   225968.5
Qu      57668 E=     -404.1092004495 steps=  429 RMS= 0.98101E-03 Markov E=    -404.1091749     t=   225969.8
Qu      57669 E=     -398.2813455335 steps=  410 RMS= 0.98838E-03 Markov E=    -404.1092004     t=   225971.1
Qu      57670 E=     -397.6608843144 steps=  662 RMS= 0.91626E-03 Markov E=    -404.1092004     t=   225973.6
Qu      57671 E=     -404.1092055501 steps=  475 RMS= 0.82676E-03 Markov E=    -404.1092004     t=   225975.2
Qu      57672 E=     -404.1091567895 steps=  363 RMS= 0.90682E-03 Markov E=    -404.1092056     t=   225976.3
Qu      57673 E=     -397.6593208987 steps=  523 RMS= 0.95774E-03 Markov E=    -404.1091568     t=   225978.1
Qu      57674 E=     -393.5914660375 steps=  466 RMS= 0.88562E-03 Markov E=    -404.1091568     t=   225979.6
Qu      57675 E=     -394.5736791011 steps=  463 RMS= 0.81368E-03 Markov E=    -404.1091568     t=   225981.1
Qu      57676 E=     -404.1091851923 steps=  417 RMS= 0.73372E-03 Markov E=    -404.1091568     t=   225982.4
Qu      57677 E=     -404.1091939453 steps=  508 RMS= 0.99762E-03 Markov E=    -404.1091852     t=   225984.1
Qu      57678 E=     -397.7076680736 steps=  843 RMS= 0.73319E-03 Markov E=    -404.1091939     t=   225987.7
Qu      57679 E=     -398.2813713719 steps=  554 RMS= 0.98398E-03 Markov E=    -404.1091939     t=   225989.7
Qu      57680 E=     -404.1091772078 steps=  321 RMS= 0.77078E-03 Markov E=    -404.1091939     t=   225990.6
Qu      57681 E=     -404.1118201794 steps=  573 RMS= 0.96219E-03 Markov E=    -404.1091772     t=   225992.6
Qu      57682 E=     -396.4163549035 steps=  344 RMS= 0.93684E-03 Markov E=    -404.1118202     t=   225993.6
Qu      57683 E=     -398.2813211337 steps=  732 RMS= 0.92146E-03 Markov E=    -404.1118202     t=   225996.6
Qu      57684 E=     -404.1091871930 steps=  356 RMS= 0.87930E-03 Markov E=    -404.1118202     t=   225997.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57685  did not converge
Qu      57685 E=     -387.5673714551 steps=  979 RMS= 0.72746E-02 Markov E=    -404.1091872     t=   226001.9
Qu      57686 E=     -404.1091798870 steps=  333 RMS= 0.83531E-03 Markov E=    -404.1091872     t=   226002.8
Qu      57687 E=     -398.2813545500 steps=  709 RMS= 0.95466E-03 Markov E=    -404.1091799     t=   226005.6
Qu      57688 E=     -404.1091899578 steps=  401 RMS= 0.96826E-03 Markov E=    -404.1091799     t=   226006.8
Qu      57689 E=     -404.1091508319 steps=  356 RMS= 0.89756E-03 Markov E=    -404.1091900     t=   226007.9
Qu      57690 E=     -403.9259917213 steps=  435 RMS= 0.93735E-03 Markov E=    -404.1091508     t=   226009.2
Qu      57691 E=     -387.5735488437 steps=  499 RMS= 0.98879E-03 Markov E=    -403.9259917     t=   226010.9
Qu      57692 E=     -397.6593180816 steps=  309 RMS= 0.68523E-03 Markov E=    -403.9259917     t=   226011.7
Qu      57693 E=     -383.9850936202 steps=  882 RMS= 0.92233E-03 Markov E=    -403.9259917     t=   226015.3
Qu      57694 E=     -392.0999098655 steps=  462 RMS= 0.96586E-03 Markov E=    -403.9259917     t=   226016.8
Qu      57695 E=     -401.1094907962 steps=  472 RMS= 0.92253E-03 Markov E=    -403.9259917     t=   226018.4
Qu      57696 E=     -392.6096527935 steps=  911 RMS= 0.94441E-03 Markov E=    -403.9259917     t=   226022.3
Qu      57697 E=     -396.1182019836 steps=  431 RMS= 0.98387E-03 Markov E=    -403.9259917     t=   226023.6
Qu      57698 E=     -403.9259903504 steps=  304 RMS= 0.71240E-03 Markov E=    -403.9259917     t=   226024.4
Qu      57699 E=     -397.6594639590 steps=  730 RMS= 0.86560E-03 Markov E=    -403.9259904     t=   226027.4
Qu      57700 E=     -397.6593376340 steps=  489 RMS= 0.96289E-03 Markov E=    -403.9259904     t=   226029.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu      57701 E=     -396.1181947119 steps=  485 RMS= 0.87424E-03 Markov E=    -403.9259904     t=   226030.7
Qu      57702 E=     -403.9259516513 steps=  283 RMS= 0.98958E-03 Markov E=    -403.9259904     t=   226031.4
Qu      57703 E=     -392.6741196084 steps=  637 RMS= 0.99003E-03 Markov E=    -403.9259517     t=   226033.8
Qu      57704 E=     -403.9259787223 steps=  404 RMS= 0.96712E-03 Markov E=    -403.9259517     t=   226035.0
Qu      57705 E=     -403.9299158010 steps=  434 RMS= 0.89497E-03 Markov E=    -403.9259787     t=   226036.4
Qu      57706 E=     -397.6593121052 steps=  660 RMS= 0.89189E-03 Markov E=    -403.9299158     t=   226038.9
Qu      57707 E=     -403.9259989497 steps=  394 RMS= 0.78544E-03 Markov E=    -403.9299158     t=   226040.1
Qu      57708 E=     -403.9259610048 steps=  374 RMS= 0.80232E-03 Markov E=    -403.9259989     t=   226041.2
Qu      57709 E=     -391.7478343250 steps=  696 RMS= 0.88967E-03 Markov E=    -403.9259610     t=   226043.9
Qu      57710 E=     -385.4660922650 steps=  567 RMS= 0.96858E-03 Markov E=    -403.9259610     t=   226046.0
Qu      57711 E=     -397.6593309785 steps=  576 RMS= 0.66590E-03 Markov E=    -403.9259610     t=   226048.1
Qu      57712 E=     -403.9259795618 steps=  410 RMS= 0.86250E-03 Markov E=    -403.9259610     t=   226049.4
Qu      57713 E=     -390.5435327487 steps=  450 RMS= 0.98627E-03 Markov E=    -403.9259796     t=   226050.8
Qu      57714 E=     4453.4181713763 steps=  653 RMS= 0.94102E-03 Markov E=    -403.9259796     t=   226053.3
Qu      57715 E=     -397.6592962949 steps=  515 RMS= 0.96424E-03 Markov E=    -403.9259796     t=   226055.1
Qu      57716 E=     -392.8735656696 steps=  374 RMS= 0.93552E-03 Markov E=    -403.9259796     t=   226056.2
Qu      57717 E=     -383.0280559562 steps=  464 RMS= 0.96132E-03 Markov E=    -403.9259796     t=   226057.7
Qu      57718 E=     -403.9259838280 steps=  482 RMS= 0.89379E-03 Markov E=    -403.9259796     t=   226059.3
Qu      57719 E=     -397.6592507238 steps=  731 RMS= 0.95648E-03 Markov E=    -403.9259838     t=   226062.2
Qu      57720 E=     -387.8501100837 steps=  690 RMS= 0.96276E-03 Markov E=    -403.9259838     t=   226065.0
Qu      57721 E=     -403.9259821443 steps=  253 RMS= 0.96281E-03 Markov E=    -403.9259838     t=   226065.6
Qu      57722 E=     -403.9259706534 steps=  313 RMS= 0.76008E-03 Markov E=    -403.9259821     t=   226066.4
Qu      57723 E=     -403.9259683934 steps=  336 RMS= 0.91227E-03 Markov E=    -403.9259707     t=   226067.3
Qu      57724 E=     -396.1181930442 steps=  431 RMS= 0.99469E-03 Markov E=    -403.9259684     t=   226068.7
Qu      57725 E=     -399.3516795001 steps=  748 RMS= 0.95799E-03 Markov E=    -403.9259684     t=   226071.8
Qu      57726 E=     -397.6593202015 steps=  431 RMS= 0.76987E-03 Markov E=    -403.9259684     t=   226073.1
Qu      57727 E=     -397.5179246957 steps= 1194 RMS= 0.79653E-03 Markov E=    -403.9259684     t=   226078.6
Qu      57728 E=     -391.0445179368 steps=  574 RMS= 0.93612E-03 Markov E=    -403.9259684     t=   226080.7
Qu      57729 E=     -403.9259765717 steps=  313 RMS= 0.87520E-03 Markov E=    -403.9259684     t=   226081.6
Qu      57730 E=     -403.9259924055 steps=  346 RMS= 0.88002E-03 Markov E=    -403.9259766     t=   226082.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57731  did not converge
Qu      57731 E=   407371.2056857556 steps= 6987 RMS= 0.37154E-02 Markov E=    -403.9259924     t=   226120.8
Qu      57732 E=     -397.6593227484 steps=  488 RMS= 0.95198E-03 Markov E=    -403.9259924     t=   226122.5
Qu      57733 E=     -397.6610047895 steps=  665 RMS= 0.92709E-03 Markov E=    -403.9259924     t=   226125.2
Qu      57734 E=     -397.6593140561 steps=  438 RMS= 0.83517E-03 Markov E=    -403.9259924     t=   226126.5
Qu      57735 E=     -397.6593005524 steps=  668 RMS= 0.87972E-03 Markov E=    -403.9259924     t=   226129.2
Qu      57736 E=     -397.6593243863 steps=  402 RMS= 0.67438E-03 Markov E=    -403.9259924     t=   226130.4
Qu      57737 E=     -390.2757202057 steps=  676 RMS= 0.63659E-03 Markov E=    -403.9259924     t=   226133.1
Qu      57738 E=     -403.9259901202 steps=  403 RMS= 0.84454E-03 Markov E=    -403.9259924     t=   226134.3
Qu      57739 E=     -393.8896469970 steps=  413 RMS= 0.99787E-03 Markov E=    -403.9259901     t=   226135.6
Qu      57740 E=     -372.2292797469 steps=  673 RMS= 0.70583E-03 Markov E=    -403.9259901     t=   226138.3
Qu      57741 E=     -391.2611788539 steps=  833 RMS= 0.90721E-03 Markov E=    -403.9259901     t=   226141.9
Qu      57742 E=     -391.0892883119 steps=  745 RMS= 0.71270E-03 Markov E=    -403.9259901     t=   226144.9
Qu      57743 E=     -397.6593177769 steps=  646 RMS= 0.85328E-03 Markov E=    -403.9259901     t=   226147.4
Qu      57744 E=     -397.6609365726 steps=  611 RMS= 0.97732E-03 Markov E=    -403.9259901     t=   226149.7
Qu      57745 E=     -392.8735923136 steps=  547 RMS= 0.84960E-03 Markov E=    -403.9259901     t=   226151.7
Qu      57746 E=     -396.1182167365 steps=  445 RMS= 0.78958E-03 Markov E=    -403.9259901     t=   226153.1
Qu      57747 E=     -397.6592989194 steps=  512 RMS= 0.98393E-03 Markov E=    -403.9259901     t=   226154.9
Qu      57748 E=     -403.9259515609 steps=  336 RMS= 0.95599E-03 Markov E=    -403.9259901     t=   226155.8
Qu      57749 E=     -396.1182231836 steps=  698 RMS= 0.83515E-03 Markov E=    -403.9259516     t=   226158.5
Qu      57750 E=     -403.9259836632 steps=  375 RMS= 0.76190E-03 Markov E=    -403.9259516     t=   226159.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu      57751 E=     -396.1182179330 steps=  574 RMS= 0.91870E-03 Markov E=    -403.9259837     t=   226161.7
Qu      57752 E=     -397.6593168378 steps=  452 RMS= 0.99309E-03 Markov E=    -403.9259837     t=   226163.2
WARNING - Quench   57753  did not converge
Qu      57753 E=  1014866.3533654560 steps=10000 RMS=  3.1731     Markov E=    -403.9259837     t=   226218.2
Qu      57754 E=     -397.4819942230 steps=  566 RMS= 0.98666E-03 Markov E=    -403.9259837     t=   226220.2
Qu      57755 E=     -403.9259483798 steps=  329 RMS= 0.98827E-03 Markov E=    -403.9259837     t=   226221.1
Qu      57756 E=     -403.9259350771 steps=  329 RMS= 0.83237E-03 Markov E=    -403.9259484     t=   226222.0
Qu      57757 E=     -403.9259642387 steps=  300 RMS= 0.77023E-03 Markov E=    -403.9259351     t=   226222.8
Qu      57758 E=     -396.4163699003 steps=  391 RMS= 0.99421E-03 Markov E=    -403.9259642     t=   226224.0
Qu      57759 E=     -403.9259596031 steps=  342 RMS= 0.96784E-03 Markov E=    -403.9259642     t=   226225.0
Qu      57760 E=     -403.9259805659 steps=  317 RMS= 0.82429E-03 Markov E=    -403.9259596     t=   226225.8
Qu      57761 E=     -403.9259922184 steps=  323 RMS= 0.90867E-03 Markov E=    -403.9259806     t=   226226.7
Qu      57762 E=     -394.5736873811 steps=  541 RMS= 0.76496E-03 Markov E=    -403.9259922     t=   226228.6
Qu      57763 E=     -403.9259627643 steps=  364 RMS= 0.87287E-03 Markov E=    -403.9259922     t=   226229.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57764  did not converge
Qu      57764 E=   407362.9474495710 steps= 5178 RMS= 0.24601E-01 Markov E=    -403.9259628     t=   226258.3
Qu      57765 E=     -397.6593196533 steps=  380 RMS= 0.81573E-03 Markov E=    -403.9259628     t=   226259.4
Qu      57766 E=     -391.7478591509 steps=  414 RMS= 0.78622E-03 Markov E=    -403.9259628     t=   226260.7
Qu      57767 E=     -397.6593081044 steps=  376 RMS= 0.91407E-03 Markov E=    -403.9259628     t=   226261.8
Qu      57768 E=     -397.6593380349 steps=  636 RMS= 0.93796E-03 Markov E=    -403.9259628     t=   226264.3
Qu      57769 E=     -397.6593331196 steps=  505 RMS= 0.93362E-03 Markov E=    -403.9259628     t=   226266.0
Qu      57770 E=     -397.6593076071 steps=  595 RMS= 0.70236E-03 Markov E=    -403.9259628     t=   226268.2
Qu      57771 E=     -397.6592953679 steps=  537 RMS= 0.95644E-03 Markov E=    -403.9259628     t=   226270.1
Qu      57772 E=     -396.1182187853 steps=  419 RMS= 0.85897E-03 Markov E=    -403.9259628     t=   226271.4
Qu      57773 E=     -397.6593191284 steps=  392 RMS= 0.94089E-03 Markov E=    -403.9259628     t=   226272.6
Qu      57774 E=     -397.6593138597 steps=  485 RMS= 0.93075E-03 Markov E=    -403.9259628     t=   226274.2
Qu      57775 E=     -403.9259833723 steps=  380 RMS= 0.76706E-03 Markov E=    -403.9259628     t=   226275.3
Qu      57776 E=     -403.9259790312 steps=  334 RMS= 0.95869E-03 Markov E=    -403.9259834     t=   226276.2
Qu      57777 E=     -403.9259494624 steps=  337 RMS= 0.95555E-03 Markov E=    -403.9259790     t=   226277.2
Qu      57778 E=     -390.1188816968 steps= 1056 RMS= 0.61582E-03 Markov E=    -403.9259495     t=   226281.9
Qu      57779 E=     -391.2525060735 steps=  742 RMS= 0.82199E-03 Markov E=    -403.9259495     t=   226284.9
Qu      57780 E=     -392.0808740599 steps=  906 RMS= 0.64271E-03 Markov E=    -403.9259495     t=   226288.8
Qu      57781 E=     -397.6593286217 steps=  641 RMS= 0.74381E-03 Markov E=    -403.9259495     t=   226291.3
Qu      57782 E=     -397.7822619242 steps=  915 RMS= 0.85254E-03 Markov E=    -403.9259495     t=   226295.2
Qu      57783 E=     -391.4891123530 steps=  522 RMS= 0.74676E-03 Markov E=    -403.9259495     t=   226297.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57784  did not converge
Qu      57784 E=   407371.1937840185 steps= 5174 RMS= 0.60467E-02 Markov E=    -403.9259495     t=   226324.8
Qu      57785 E=     -396.1182079213 steps=  547 RMS= 0.93642E-03 Markov E=    -403.9259495     t=   226326.7
Qu      57786 E=     -403.9259339554 steps=  350 RMS= 0.93349E-03 Markov E=    -403.9259495     t=   226327.7
Qu      57787 E=     -396.1182227338 steps=  569 RMS= 0.91211E-03 Markov E=    -403.9259340     t=   226329.7
Qu      57788 E=     -396.1182221500 steps=  414 RMS= 0.94668E-03 Markov E=    -403.9259340     t=   226331.0
Qu      57789 E=     -396.1182252253 steps=  420 RMS= 0.73863E-03 Markov E=    -403.9259340     t=   226332.3
Qu      57790 E=     -397.6593340814 steps=  692 RMS= 0.86793E-03 Markov E=    -403.9259340     t=   226335.0
Qu      57791 E=     -398.8395017319 steps=  610 RMS= 0.77316E-03 Markov E=    -403.9259340     t=   226337.3
Qu      57792 E=     -398.8394454442 steps=  321 RMS= 0.93366E-03 Markov E=    -398.8395017     t=   226338.2
Qu      57793 E=     -390.8087490271 steps=  643 RMS= 0.98626E-03 Markov E=    -398.8394454     t=   226340.7
Qu      57794 E=     -402.9180244575 steps=  420 RMS= 0.85665E-03 Markov E=    -398.8394454     t=   226342.0
Qu      57795 E=     -405.9039420352 steps=  435 RMS= 0.76885E-03 Markov E=    -402.9180245     t=   226343.4
Qu      57796 E=     3307.5601537495 steps=  668 RMS= 0.73900E-03 Markov E=    -405.9039420     t=   226346.0
Qu      57797 E=     -403.6166254358 steps=  402 RMS= 0.71415E-03 Markov E=    -405.9039420     t=   226347.2
Qu      57798 E=     -386.8676031268 steps=  600 RMS= 0.85759E-03 Markov E=    -405.9039420     t=   226349.4
Qu      57799 E=     -406.9357996652 steps=  352 RMS= 0.93372E-03 Markov E=    -405.9039420     t=   226350.4
Qu      57800 E=     -404.2479057539 steps=  405 RMS= 0.93203E-03 Markov E=    -406.9357997     t=   226351.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu      57801 E=     -406.9358193483 steps=  381 RMS= 0.97411E-03 Markov E=    -406.9357997     t=   226352.8
Qu      57802 E=     -406.9358172476 steps=  312 RMS= 0.96665E-03 Markov E=    -406.9358193     t=   226353.6
Qu      57803 E=     -400.0932256323 steps=  437 RMS= 0.85151E-03 Markov E=    -406.9358172     t=   226355.0
Qu      57804 E=     -406.9357839433 steps=  342 RMS= 0.79343E-03 Markov E=    -406.9358172     t=   226356.0
Qu      57805 E=     -402.5104216636 steps=  441 RMS= 0.78327E-03 Markov E=    -406.9357839     t=   226357.3
Qu      57806 E=     -394.7637797001 steps=  486 RMS= 0.89865E-03 Markov E=    -406.9357839     t=   226358.9
Qu      57807 E=     -406.9358060387 steps=  352 RMS= 0.88003E-03 Markov E=    -406.9357839     t=   226359.9
Qu      57808 E=     -406.9357809234 steps=  296 RMS= 0.89681E-03 Markov E=    -406.9358060     t=   226360.7
Qu      57809 E=     -402.5103703037 steps=  565 RMS= 0.82845E-03 Markov E=    -406.9357809     t=   226362.8
Qu      57810 E=     -406.9357684121 steps=  345 RMS= 0.91783E-03 Markov E=    -406.9357809     t=   226363.8
Qu      57811 E=     -395.3271698935 steps=  846 RMS= 0.89467E-03 Markov E=    -406.9357684     t=   226367.3
Qu      57812 E=     -383.9800173147 steps=  705 RMS= 0.90644E-03 Markov E=    -406.9357684     t=   226370.0
Qu      57813 E=     -388.3113285370 steps=  517 RMS= 0.96727E-03 Markov E=    -406.9357684     t=   226371.8
Qu      57814 E=     -395.9908461864 steps=  609 RMS= 0.98744E-03 Markov E=    -406.9357684     t=   226374.1
Qu      57815 E=     -396.8116144656 steps=  763 RMS= 0.92800E-03 Markov E=    -406.9357684     t=   226377.2
Qu      57816 E=     -407.2987497883 steps=  447 RMS= 0.98557E-03 Markov E=    -406.9357684     t=   226378.7
Qu      57817 E=     -391.4278486414 steps=  591 RMS= 0.89510E-03 Markov E=    -407.2987498     t=   226380.8
Qu      57818 E=     -407.2987360689 steps=  369 RMS= 0.99213E-03 Markov E=    -407.2987498     t=   226381.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57819  did not converge
Qu      57819 E=   557878.4984684309 steps= 6425 RMS= 0.77332E-02 Markov E=    -407.2987361     t=   226416.8
Qu      57820 E=     -402.6156468799 steps=  422 RMS= 0.71448E-03 Markov E=    -407.2987361     t=   226418.1
WARNING - Quench   57821  did not converge
Qu      57821 E=   919925.0812468366 steps=10000 RMS=  4.0925     Markov E=    -407.2987361     t=   226471.7
Qu      57822 E=     -407.2987444943 steps=  332 RMS= 0.95453E-03 Markov E=    -407.2987361     t=   226472.6
Qu      57823 E=     -407.2987600026 steps=  619 RMS= 0.90714E-03 Markov E=    -407.2987445     t=   226475.0
Qu      57824 E=     -400.0774672192 steps=  594 RMS= 0.78094E-03 Markov E=    -407.2987600     t=   226477.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57825  did not converge
Qu      57825 E=   417144.3857269577 steps= 9240 RMS= 0.66256E-02 Markov E=    -407.2987600     t=   226527.8
Qu      57826 E=     -407.2987442274 steps=  402 RMS= 0.98216E-03 Markov E=    -407.2987600     t=   226529.0
Qu      57827 E=     -407.2987255614 steps=  434 RMS= 0.99265E-03 Markov E=    -407.2987442     t=   226530.3
Qu      57828 E=     -394.9980491152 steps=  375 RMS= 0.81655E-03 Markov E=    -407.2987256     t=   226531.4
Qu      57829 E=     -406.9358145895 steps=  347 RMS= 0.80876E-03 Markov E=    -407.2987256     t=   226532.4
Qu      57830 E=     -382.3522051975 steps=  666 RMS= 0.85702E-03 Markov E=    -407.2987256     t=   226535.0
Qu      57831 E=     -407.2987639815 steps=  497 RMS= 0.84710E-03 Markov E=    -407.2987256     t=   226536.7
Qu      57832 E=     -387.1283401351 steps=  761 RMS= 0.97503E-03 Markov E=    -407.2987640     t=   226539.8
Qu      57833 E=     -381.9606831958 steps=  665 RMS= 0.86080E-03 Markov E=    -407.2987640     t=   226542.3
Qu      57834 E=     -407.2987445052 steps=  372 RMS= 0.82058E-03 Markov E=    -407.2987640     t=   226543.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57835  did not converge
Qu      57835 E=   557883.9568629488 steps= 7806 RMS= 0.65675E-02 Markov E=    -407.2987445     t=   226586.3
Qu      57836 E=     -383.9040889519 steps=  583 RMS= 0.73377E-03 Markov E=    -407.2987445     t=   226588.4
Qu      57837 E=     -407.2987619417 steps=  422 RMS= 0.93150E-03 Markov E=    -407.2987445     t=   226589.7
Qu      57838 E=     -407.2987521785 steps=  439 RMS= 0.81166E-03 Markov E=    -407.2987619     t=   226591.1
Qu      57839 E=     -402.6156405329 steps=  547 RMS= 0.92704E-03 Markov E=    -407.2987522     t=   226593.1
Qu      57840 E=     -402.6156496639 steps=  453 RMS= 0.99238E-03 Markov E=    -407.2987522     t=   226594.5
Qu      57841 E=     -399.2748442580 steps=  557 RMS= 0.85037E-03 Markov E=    -407.2987522     t=   226596.6
Qu      57842 E=     -398.4422135419 steps=  570 RMS= 0.99834E-03 Markov E=    -407.2987522     t=   226598.6
Qu      57843 E=     -402.6423050434 steps=  467 RMS= 0.95237E-03 Markov E=    -407.2987522     t=   226600.2
Qu      57844 E=     -407.2987316522 steps=  314 RMS= 0.93783E-03 Markov E=    -407.2987522     t=   226601.0
Qu      57845 E=     -407.2987567816 steps=  619 RMS= 0.96612E-03 Markov E=    -407.2987317     t=   226603.4
Qu      57846 E=     -402.6156597645 steps=  508 RMS= 0.86061E-03 Markov E=    -407.2987568     t=   226605.1
Qu      57847 E=     -407.2987477589 steps=  343 RMS= 0.93567E-03 Markov E=    -407.2987568     t=   226606.1
Qu      57848 E=     -400.0566045161 steps=  719 RMS= 0.98746E-03 Markov E=    -407.2987478     t=   226609.0
Qu      57849 E=     -402.6156502922 steps=  463 RMS= 0.93662E-03 Markov E=    -407.2987478     t=   226610.5
Qu      57850 E=     -407.2987320597 steps=  321 RMS= 0.88867E-03 Markov E=    -407.2987478     t=   226611.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      57851 E=     -388.2317212150 steps=  690 RMS= 0.92364E-03 Markov E=    -407.2987321     t=   226614.1
Qu      57852 E=     -397.1479871933 steps=  495 RMS= 0.98828E-03 Markov E=    -407.2987321     t=   226615.8
Qu      57853 E=     -398.1356417341 steps=  489 RMS= 0.99975E-03 Markov E=    -407.2987321     t=   226617.5
Qu      57854 E=     -398.8695024438 steps=  454 RMS= 0.64898E-03 Markov E=    -407.2987321     t=   226619.0
Qu      57855 E=     -407.2987519070 steps=  454 RMS= 0.94616E-03 Markov E=    -407.2987321     t=   226620.5
Qu      57856 E=     -402.6156558851 steps=  497 RMS= 0.99269E-03 Markov E=    -407.2987519     t=   226622.2
Qu      57857 E=     -391.5034027311 steps=  623 RMS= 0.99144E-03 Markov E=    -407.2987519     t=   226624.5
Qu      57858 E=     -402.6156343615 steps=  473 RMS= 0.99205E-03 Markov E=    -407.2987519     t=   226626.1
Qu      57859 E=     -407.2988129578 steps=  645 RMS= 0.82901E-03 Markov E=    -407.2987519     t=   226628.6
Qu      57860 E=     -393.2889764122 steps=  488 RMS= 0.95777E-03 Markov E=    -407.2988130     t=   226630.3
Qu      57861 E=     -402.6156558472 steps=  470 RMS= 0.72138E-03 Markov E=    -407.2988130     t=   226631.8
Qu      57862 E=     -407.2987300358 steps=  402 RMS= 0.95973E-03 Markov E=    -407.2988130     t=   226633.1
Qu      57863 E=     -407.2987434120 steps=  329 RMS= 0.94114E-03 Markov E=    -407.2987300     t=   226634.0
Qu      57864 E=     -402.6156605453 steps=  431 RMS= 0.96520E-03 Markov E=    -407.2987434     t=   226635.3
Qu      57865 E=     -407.2987541354 steps=  393 RMS= 0.92136E-03 Markov E=    -402.6156605     t=   226636.5
Qu      57866 E=     -407.2987442303 steps=  664 RMS= 0.91627E-03 Markov E=    -407.2987541     t=   226639.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57867  did not converge
Qu      57867 E=  1068811.7736922030 steps= 9223 RMS= 0.14912E-01 Markov E=    -407.2987442     t=   226689.8
Qu      57868 E=     -407.2946435784 steps=  651 RMS= 0.75916E-03 Markov E=    -407.2987442     t=   226692.3
Qu      57869 E=     -407.2987473921 steps=  314 RMS= 0.92322E-03 Markov E=    -407.2946436     t=   226693.1
Qu      57870 E=     -394.9981064514 steps=  429 RMS= 0.93769E-03 Markov E=    -407.2987474     t=   226694.5
Qu      57871 E=     -404.4151867309 steps=  422 RMS= 0.99641E-03 Markov E=    -407.2987474     t=   226695.8
Qu      57872 E=     -402.9360288771 steps=  492 RMS= 0.80641E-03 Markov E=    -407.2987474     t=   226697.5
Qu      57873 E=     -407.2987404716 steps=  382 RMS= 0.83436E-03 Markov E=    -407.2987474     t=   226698.6
Qu      57874 E=     -402.6156459097 steps=  464 RMS= 0.98862E-03 Markov E=    -407.2987405     t=   226700.1
Qu      57875 E=     -402.6156372895 steps=  414 RMS= 0.84916E-03 Markov E=    -407.2987405     t=   226701.4
Qu      57876 E=     -402.6258339695 steps=  493 RMS= 0.99595E-03 Markov E=    -407.2987405     t=   226703.0
Qu      57877 E=     -402.6156277583 steps=  401 RMS= 0.86841E-03 Markov E=    -407.2987405     t=   226704.3
Qu      57878 E=     -389.4948982437 steps=  631 RMS= 0.89099E-03 Markov E=    -407.2987405     t=   226706.6
Qu      57879 E=     -389.5642024499 steps=  666 RMS= 0.95802E-03 Markov E=    -407.2987405     t=   226709.2
Qu      57880 E=     -402.6156377097 steps=  414 RMS= 0.82773E-03 Markov E=    -407.2987405     t=   226710.5
Qu      57881 E=     -402.6156517479 steps=  412 RMS= 0.99948E-03 Markov E=    -407.2987405     t=   226711.8
Qu      57882 E=     -402.6156501031 steps=  395 RMS= 0.75825E-03 Markov E=    -402.6156517     t=   226713.0
Qu      57883 E=     -402.6156463909 steps=  386 RMS= 0.93979E-03 Markov E=    -402.6156501     t=   226714.1
Qu      57884 E=     -402.6156400242 steps=  366 RMS= 0.93192E-03 Markov E=    -402.6156464     t=   226715.2
Qu      57885 E=     -402.5104129587 steps=  449 RMS= 0.84144E-03 Markov E=    -402.6156400     t=   226716.6
Qu      57886 E=     -391.6654551676 steps=  571 RMS= 0.89009E-03 Markov E=    -402.5104130     t=   226718.7
Qu      57887 E=     -395.6048737311 steps=  406 RMS= 0.77588E-03 Markov E=    -402.5104130     t=   226720.0
Qu      57888 E=     -402.5103953633 steps=  381 RMS= 0.98123E-03 Markov E=    -402.5104130     t=   226721.1
Qu      57889 E=     -402.5104201703 steps=  526 RMS= 0.95640E-03 Markov E=    -402.5103954     t=   226722.9
Qu      57890 E=     -402.5104080382 steps=  402 RMS= 0.85753E-03 Markov E=    -402.5104202     t=   226724.2
Qu      57891 E=     -402.5103959900 steps=  340 RMS= 0.98259E-03 Markov E=    -402.5104080     t=   226725.1
Qu      57892 E=     -402.5103476529 steps=  358 RMS= 0.84468E-03 Markov E=    -402.5103960     t=   226726.2
Qu      57893 E=     -406.9358191561 steps=  583 RMS= 0.83111E-03 Markov E=    -402.5103477     t=   226728.3
Qu      57894 E=     -386.5914071841 steps=  492 RMS= 0.91525E-03 Markov E=    -406.9358192     t=   226730.0
Qu      57895 E=     -401.4900738680 steps=  467 RMS= 0.87202E-03 Markov E=    -406.9358192     t=   226731.5
WARNING - Quench   57896  did not converge
Qu      57896 E=   968125.2775297136 steps=10000 RMS=  9.8315     Markov E=    -406.9358192     t=   226785.8
Qu      57897 E=     -402.6156515189 steps=  589 RMS= 0.87202E-03 Markov E=    -406.9358192     t=   226788.0
Qu      57898 E=     -406.9358062921 steps=  436 RMS= 0.92170E-03 Markov E=    -406.9358192     t=   226789.4
Qu      57899 E=     -402.6156542909 steps=  460 RMS= 0.83920E-03 Markov E=    -406.9358063     t=   226790.9
Qu      57900 E=     -402.6011638203 steps=  729 RMS= 0.93082E-03 Markov E=    -406.9358063     t=   226793.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      57901 E=     -406.9590932389 steps=  732 RMS= 0.78331E-03 Markov E=    -406.9358063     t=   226796.8
Qu      57902 E=     -402.5327220134 steps=  467 RMS= 0.91355E-03 Markov E=    -406.9590932     t=   226798.3
Qu      57903 E=     -406.9358125718 steps=  386 RMS= 0.91679E-03 Markov E=    -406.9590932     t=   226799.4
Qu      57904 E=     -406.9358015896 steps=  324 RMS= 0.86190E-03 Markov E=    -406.9358126     t=   226800.3
Qu      57905 E=     -403.6713444891 steps=  428 RMS= 0.84478E-03 Markov E=    -406.9358016     t=   226801.7
Qu      57906 E=     -402.5104176921 steps=  477 RMS= 0.99707E-03 Markov E=    -406.9358016     t=   226803.2
Qu      57907 E=     -396.8116273032 steps=  456 RMS= 0.79628E-03 Markov E=    -406.9358016     t=   226804.7
Qu      57908 E=     -406.9358164333 steps=  444 RMS= 0.99600E-03 Markov E=    -406.9358016     t=   226806.1
Qu      57909 E=     -390.8088152411 steps=  531 RMS= 0.82402E-03 Markov E=    -406.9358164     t=   226808.0
Qu      57910 E=     -399.5921237609 steps=  640 RMS= 0.87460E-03 Markov E=    -406.9358164     t=   226810.4
Qu      57911 E=     -402.6156485728 steps=  481 RMS= 0.66542E-03 Markov E=    -406.9358164     t=   226812.0
Qu      57912 E=     -406.9357881229 steps=  354 RMS= 0.98558E-03 Markov E=    -406.9358164     t=   226813.0
Qu      57913 E=     -395.9908621395 steps=  493 RMS= 0.81577E-03 Markov E=    -406.9357881     t=   226814.7
Qu      57914 E=     -400.0932396258 steps=  437 RMS= 0.97250E-03 Markov E=    -406.9357881     t=   226816.1
Qu      57915 E=     -406.9357931757 steps=  359 RMS= 0.81878E-03 Markov E=    -406.9357881     t=   226817.1
Qu      57916 E=     -383.8193702481 steps=  759 RMS= 0.89791E-03 Markov E=    -406.9357932     t=   226820.1
Qu      57917 E=     -406.9358263271 steps=  421 RMS= 0.92795E-03 Markov E=    -406.9357932     t=   226821.4
Qu      57918 E=     -389.5198446033 steps=  634 RMS= 0.92568E-03 Markov E=    -406.9358263     t=   226823.9
Qu      57919 E=     -396.8116411719 steps=  595 RMS= 0.63223E-03 Markov E=    -406.9358263     t=   226826.0
Qu      57920 E=     -386.8425820974 steps=  812 RMS= 0.99709E-03 Markov E=    -406.9358263     t=   226829.5
Qu      57921 E=     -406.9358069375 steps=  314 RMS= 0.98730E-03 Markov E=    -406.9358263     t=   226830.3
Qu      57922 E=     -406.9357907806 steps=  438 RMS= 0.97896E-03 Markov E=    -406.9358069     t=   226831.7
Qu      57923 E=     2109.0063374685 steps=  672 RMS= 0.87611E-03 Markov E=    -406.9357908     t=   226834.3
Qu      57924 E=     -402.6156511019 steps=  499 RMS= 0.80463E-03 Markov E=    -406.9357908     t=   226836.0
Qu      57925 E=     -400.9698307166 steps=  585 RMS= 0.97273E-03 Markov E=    -406.9357908     t=   226838.1
Qu      57926 E=     -402.6156406884 steps=  451 RMS= 0.97485E-03 Markov E=    -406.9357908     t=   226839.6
Qu      57927 E=     -402.5292890588 steps=  653 RMS= 0.91005E-03 Markov E=    -406.9357908     t=   226842.0
Qu      57928 E=     -406.9357663782 steps=  328 RMS= 0.90532E-03 Markov E=    -406.9357908     t=   226842.9
Qu      57929 E=     -406.9358189463 steps=  399 RMS= 0.93921E-03 Markov E=    -406.9357664     t=   226844.1
Qu      57930 E=     -402.5323111108 steps=  490 RMS= 0.97441E-03 Markov E=    -406.9358189     t=   226845.7
Qu      57931 E=     -402.6156416207 steps=  434 RMS= 0.81216E-03 Markov E=    -402.5323111     t=   226847.1
Qu      57932 E=     -389.7729891159 steps=  914 RMS= 0.98914E-03 Markov E=    -402.6156416     t=   226851.0
Qu      57933 E=     -407.2987552704 steps=  534 RMS= 0.78743E-03 Markov E=    -402.6156416     t=   226852.9
Qu      57934 E=     -407.2987225854 steps=  359 RMS= 0.90380E-03 Markov E=    -407.2987553     t=   226853.9
Qu      57935 E=     -394.9048248177 steps=  377 RMS= 0.96390E-03 Markov E=    -407.2987226     t=   226855.1
Qu      57936 E=     -407.2987571265 steps=  347 RMS= 0.82929E-03 Markov E=    -407.2987226     t=   226856.0
Qu      57937 E=     -407.2987514704 steps=  334 RMS= 0.72238E-03 Markov E=    -407.2987571     t=   226857.0
Qu      57938 E=     -407.2987537153 steps=  313 RMS= 0.76765E-03 Markov E=    -407.2987515     t=   226857.8
Qu      57939 E=     -407.2987372736 steps=  360 RMS= 0.98698E-03 Markov E=    -407.2987537     t=   226858.9
Qu      57940 E=     -382.2155073566 steps=  808 RMS= 0.92885E-03 Markov E=    -407.2987373     t=   226862.2
Qu      57941 E=     -407.2987402781 steps=  445 RMS= 0.94653E-03 Markov E=    -407.2987373     t=   226863.6
Qu      57942 E=     -402.6156343589 steps=  436 RMS= 0.87964E-03 Markov E=    -407.2987403     t=   226865.0
Qu      57943 E=     -407.2987618253 steps=  313 RMS= 0.73724E-03 Markov E=    -407.2987403     t=   226865.8
Qu      57944 E=     -402.6156558878 steps=  434 RMS= 0.88104E-03 Markov E=    -407.2987618     t=   226867.2
Qu      57945 E=     -407.2987045721 steps=  315 RMS= 0.91259E-03 Markov E=    -407.2987618     t=   226868.0
Qu      57946 E=     -402.6186509940 steps=  712 RMS= 0.97564E-03 Markov E=    -407.2987046     t=   226870.8
Qu      57947 E=     -407.2987850693 steps=  664 RMS= 0.84081E-03 Markov E=    -407.2987046     t=   226873.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57948  did not converge
Qu      57948 E=   418575.8491965731 steps= 3984 RMS= 0.48612E-02 Markov E=    -407.2987851     t=   226894.6
Qu      57949 E=     -390.3456754935 steps=  742 RMS= 0.60073E-03 Markov E=    -407.2987851     t=   226897.6
Qu      57950 E=     -407.2987894609 steps=  623 RMS= 0.93883E-03 Markov E=    -407.2987851     t=   226899.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      57951 E=     -407.2987448447 steps=  468 RMS= 0.87790E-03 Markov E=    -407.2987895     t=   226901.4
Qu      57952 E=     -384.4655537676 steps=  746 RMS= 0.83473E-03 Markov E=    -407.2987448     t=   226904.4
Qu      57953 E=     -402.6425303933 steps=  459 RMS= 0.89994E-03 Markov E=    -407.2987448     t=   226905.9
Qu      57954 E=     -407.2987471027 steps=  872 RMS= 0.98359E-03 Markov E=    -407.2987448     t=   226909.6
Qu      57955 E=     -402.6285801271 steps=  653 RMS= 0.94525E-03 Markov E=    -407.2987471     t=   226912.1
Qu      57956 E=     -407.2987296406 steps=  381 RMS= 0.94955E-03 Markov E=    -407.2987471     t=   226913.2
Qu      57957 E=     -392.1139448904 steps=  547 RMS= 0.88254E-03 Markov E=    -407.2987296     t=   226915.1
Qu      57958 E=     -389.0664581440 steps=  470 RMS= 0.97062E-03 Markov E=    -407.2987296     t=   226916.6
Qu      57959 E=     -394.9985595090 steps=  666 RMS= 0.83125E-03 Markov E=    -407.2987296     t=   226919.1
Qu      57960 E=     -394.9980864449 steps=  422 RMS= 0.94118E-03 Markov E=    -407.2987296     t=   226920.4
Qu      57961 E=     -386.5104255544 steps=  558 RMS= 0.99864E-03 Markov E=    -407.2987296     t=   226922.5
Qu      57962 E=     -407.2987395724 steps=  405 RMS= 0.92067E-03 Markov E=    -407.2987296     t=   226923.7
Qu      57963 E=     -407.2987506833 steps=  640 RMS= 0.98794E-03 Markov E=    -407.2987396     t=   226926.1
Qu      57964 E=     -407.2987536736 steps=  391 RMS= 0.76109E-03 Markov E=    -407.2987507     t=   226927.3
Qu      57965 E=     -407.2987342733 steps=  410 RMS= 0.94149E-03 Markov E=    -407.2987537     t=   226928.6
Qu      57966 E=     -402.6156391880 steps=  425 RMS= 0.86475E-03 Markov E=    -407.2987343     t=   226929.9
Qu      57967 E=     -390.3406342493 steps=  515 RMS= 0.96515E-03 Markov E=    -407.2987343     t=   226931.7
Qu      57968 E=     -384.7434097669 steps=  924 RMS= 0.78430E-03 Markov E=    -407.2987343     t=   226935.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57969  did not converge
Qu      57969 E=   557875.0340855663 steps= 4489 RMS= 0.38714E-02 Markov E=    -407.2987343     t=   226959.9
Qu      57970 E=     -392.6368046327 steps=  522 RMS= 0.68639E-03 Markov E=    -407.2987343     t=   226961.7
Qu      57971 E=     -407.2987223149 steps=  327 RMS= 0.97656E-03 Markov E=    -407.2987343     t=   226962.6
Qu      57972 E=     -385.4814856532 steps=  747 RMS= 0.87184E-03 Markov E=    -407.2987223     t=   226965.6
Qu      57973 E=     -388.5602740517 steps=  789 RMS= 0.91136E-03 Markov E=    -407.2987223     t=   226968.9
Qu      57974 E=     -391.5602957551 steps=  490 RMS= 0.99575E-03 Markov E=    -407.2987223     t=   226970.5
Qu      57975 E=     -395.0871651931 steps=  732 RMS= 0.83650E-03 Markov E=    -407.2987223     t=   226973.4
Qu      57976 E=     -402.6156505162 steps=  453 RMS= 0.89745E-03 Markov E=    -407.2987223     t=   226974.8
Qu      57977 E=     -407.2987235613 steps=  368 RMS= 0.99162E-03 Markov E=    -407.2987223     t=   226975.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   57978  did not converge
Qu      57978 E=      165.6531964916 steps=  148 RMS=  9325.7     Markov E=    -407.2987236     t=   226976.9
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle-2.734 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      57979 E=     -393.2889907187 steps=  584 RMS= 0.72525E-03 Markov E=    -407.2987236     t=   226979.1
Qu      57980 E=     -407.2987422481 steps=  240 RMS= 0.99217E-03 Markov E=    -407.2987236     t=   226979.7
Qu      57981 E=     -394.9980817557 steps=  523 RMS= 0.75364E-03 Markov E=    -407.2987422     t=   226981.5
Qu      57982 E=     -407.2987407889 steps=  328 RMS= 0.71305E-03 Markov E=    -407.2987422     t=   226982.4
Qu      57983 E=     -407.2987579738 steps=  346 RMS= 0.98169E-03 Markov E=    -407.2987408     t=   226983.4
Qu      57984 E=     -402.6156456435 steps=  432 RMS= 0.95802E-03 Markov E=    -407.2987580     t=   226984.7
Qu      57985 E=     -389.0886053789 steps=  690 RMS= 0.95071E-03 Markov E=    -407.2987580     t=   226987.4
Qu      57986 E=     -395.5521461813 steps=  631 RMS= 0.99911E-03 Markov E=    -407.2987580     t=   226989.7
Qu      57987 E=     -402.6156277566 steps=  388 RMS= 0.99467E-03 Markov E=    -407.2987580     t=   226990.9
Qu      57988 E=     -407.2987581463 steps=  549 RMS= 0.93231E-03 Markov E=    -407.2987580     t=   226992.8
Qu      57989 E=     -391.3910020655 steps=  776 RMS= 0.68536E-03 Markov E=    -407.2987581     t=   226996.0
Qu      57990 E=     -407.2987606983 steps=  505 RMS= 0.85657E-03 Markov E=    -407.2987581     t=   226997.7
Qu      57991 E=     -402.6156533744 steps=  375 RMS= 0.72063E-03 Markov E=    -407.2987607     t=   226998.8
Qu      57992 E=     -407.2987280408 steps=  421 RMS= 0.99500E-03 Markov E=    -407.2987607     t=   227000.1
Qu      57993 E=     -402.6156485827 steps=  383 RMS= 0.76145E-03 Markov E=    -407.2987280     t=   227001.2
Qu      57994 E=     -407.2987510303 steps=  471 RMS= 0.81521E-03 Markov E=    -407.2987280     t=   227002.7
Qu      57995 E=     -400.1980518445 steps=  598 RMS= 0.80525E-03 Markov E=    -407.2987510     t=   227005.0
Qu      57996 E=     -393.1148039541 steps=  443 RMS= 0.97280E-03 Markov E=    -407.2987510     t=   227006.4
Qu      57997 E=     -394.9980765187 steps=  480 RMS= 0.92284E-03 Markov E=    -407.2987510     t=   227008.0
Qu      57998 E=     -402.6156281834 steps=  441 RMS= 0.93352E-03 Markov E=    -407.2987510     t=   227009.4
Qu      57999 E=     -402.6156424391 steps=  487 RMS= 0.92776E-03 Markov E=    -407.2987510     t=   227011.1
Qu      58000 E=     -407.2987353046 steps=  398 RMS= 0.96461E-03 Markov E=    -407.2987510     t=   227012.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      58001 E=     -402.6156510192 steps=  416 RMS= 0.84365E-03 Markov E=    -407.2987353     t=   227013.6
Qu      58002 E=     -375.4302962127 steps=  789 RMS= 0.70019E-03 Markov E=    -407.2987353     t=   227016.8
Qu      58003 E=     -402.6156588340 steps=  399 RMS= 0.64263E-03 Markov E=    -407.2987353     t=   227018.1
Qu      58004 E=     -402.6156367759 steps=  412 RMS= 0.78560E-03 Markov E=    -407.2987353     t=   227019.3
Qu      58005 E=     -402.6156556345 steps=  442 RMS= 0.97727E-03 Markov E=    -407.2987353     t=   227020.7
Qu      58006 E=     -402.6156171936 steps=  501 RMS= 0.82428E-03 Markov E=    -402.6156556     t=   227022.4
Qu      58007 E=     -402.6156449300 steps=  333 RMS= 0.93821E-03 Markov E=    -402.6156172     t=   227023.4
Qu      58008 E=     -402.6156252800 steps=  304 RMS= 0.91231E-03 Markov E=    -402.6156449     t=   227024.2
Qu      58009 E=     -402.6156385243 steps=  383 RMS= 0.97789E-03 Markov E=    -402.6156253     t=   227025.3
Qu      58010 E=     -402.6156434132 steps=  510 RMS= 0.92143E-03 Markov E=    -402.6156385     t=   227027.1
Qu      58011 E=     -406.9358164274 steps=  415 RMS= 0.91791E-03 Markov E=    -402.6156434     t=   227028.4
Qu      58012 E=     -402.5102875367 steps=  528 RMS= 0.83130E-03 Markov E=    -406.9358164     t=   227030.2
newres> Moving current best minimum to position      6 in the AVOID list E=    -412.4822540    
newres> Energy has not improved since step    53011 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      58013 E=     -388.1761396288 steps=  866 RMS= 0.97128E-03 Markov E=    -406.9358023     t=   227035.6
Qu      58014 E=     -406.9319684773 steps=  914 RMS= 0.96780E-03 Markov E=    -406.9358023     t=   227039.5
Qu      58015 E=     -406.9358228388 steps=  516 RMS= 0.90697E-03 Markov E=    -406.9319685     t=   227041.3
Qu      58016 E=     -403.3419136252 steps=  386 RMS= 0.78351E-03 Markov E=    -406.9358228     t=   227042.4
Qu      58017 E=     -402.5103990481 steps=  484 RMS= 0.99959E-03 Markov E=    -406.9358228     t=   227044.1
Qu      58018 E=     -396.8116227036 steps=  754 RMS= 0.70538E-03 Markov E=    -406.9358228     t=   227047.2
Qu      58019 E=     -406.9358292411 steps=  513 RMS= 0.91707E-03 Markov E=    -406.9358228     t=   227049.0
Qu      58020 E=     -406.9357785046 steps=  764 RMS= 0.95527E-03 Markov E=    -406.9358292     t=   227052.1
Qu      58021 E=     -402.5103939132 steps=  481 RMS= 0.97736E-03 Markov E=    -406.9357785     t=   227053.7
Qu      58022 E=     -403.3418757231 steps=  351 RMS= 0.83222E-03 Markov E=    -406.9357785     t=   227054.7
Qu      58023 E=     -383.8516763037 steps=  711 RMS= 0.90378E-03 Markov E=    -406.9357785     t=   227057.5
Qu      58024 E=     -406.9358390368 steps=  706 RMS= 0.82951E-03 Markov E=    -406.9357785     t=   227060.3
Qu      58025 E=     -373.8453220347 steps=  517 RMS= 0.85016E-03 Markov E=    -406.9358390     t=   227062.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      58026 E=     -406.9358001815 steps= 1368 RMS= 0.91791E-03 Markov E=    -406.9358390     t=   227067.6
Qu      58027 E=     -385.8796019372 steps=  854 RMS= 0.99680E-03 Markov E=    -406.9358002     t=   227071.1
Qu      58028 E=     -402.5104197779 steps=  450 RMS= 0.99174E-03 Markov E=    -406.9358002     t=   227072.6
Qu      58029 E=     -402.1945178026 steps=  715 RMS= 0.95323E-03 Markov E=    -406.9358002     t=   227075.3
Qu      58030 E=     -406.9358133360 steps=  445 RMS= 0.97722E-03 Markov E=    -406.9358002     t=   227076.7
Qu      58031 E=     -406.9357928682 steps=  349 RMS= 0.93168E-03 Markov E=    -406.9358133     t=   227077.7
Qu      58032 E=     -406.9358011270 steps=  417 RMS= 0.97209E-03 Markov E=    -406.9357929     t=   227079.0
Qu      58033 E=     -401.4900799141 steps=  488 RMS= 0.83853E-03 Markov E=    -406.9358011     t=   227080.6
Qu      58034 E=     -396.0736593092 steps=  540 RMS= 0.98260E-03 Markov E=    -406.9358011     t=   227082.5
Qu      58035 E=     -395.8507129042 steps=  781 RMS= 0.82157E-03 Markov E=    -406.9358011     t=   227085.7
Qu      58036 E=     2140.5702427482 steps=  515 RMS= 0.98246E-03 Markov E=    -406.9358011     t=   227087.4
Qu      58037 E=     -406.9358088647 steps=  370 RMS= 0.86149E-03 Markov E=    -406.9358011     t=   227088.5
Qu      58038 E=     -388.9004787069 steps=  578 RMS= 0.81815E-03 Markov E=    -406.9358089     t=   227090.6
Qu      58039 E=     -391.9978842403 steps=  524 RMS= 0.87038E-03 Markov E=    -406.9358089     t=   227092.4
Qu      58040 E=     -400.0932449803 steps=  417 RMS= 0.93981E-03 Markov E=    -406.9358089     t=   227093.7
Qu      58041 E=     -394.2651258187 steps=  523 RMS= 0.93010E-03 Markov E=    -406.9358089     t=   227095.5
Qu      58042 E=     -397.2687873695 steps=  431 RMS= 0.85028E-03 Markov E=    -406.9358089     t=   227096.9
WARNING - Quench   58043  did not converge
Qu      58043 E=   971910.0781526305 steps=10000 RMS= 0.11802     Markov E=    -406.9358089     t=   227151.3
Qu      58044 E=     -406.9357882303 steps=  348 RMS= 0.95157E-03 Markov E=    -406.9358089     t=   227152.3
Qu      58045 E=     -384.4655418929 steps=  623 RMS= 0.77030E-03 Markov E=    -406.9357882     t=   227154.7
Qu      58046 E=     -396.3643077273 steps=  533 RMS= 0.88111E-03 Markov E=    -406.9357882     t=   227156.5
Qu      58047 E=     -396.8116330915 steps=  452 RMS= 0.92108E-03 Markov E=    -406.9357882     t=   227158.0
Qu      58048 E=     -406.9357905018 steps=  304 RMS= 0.75261E-03 Markov E=    -406.9357882     t=   227158.8
Qu      58049 E=     -396.8116405581 steps=  606 RMS= 0.84998E-03 Markov E=    -406.9357905     t=   227161.1
Qu      58050 E=     -406.9358049425 steps=  360 RMS= 0.98361E-03 Markov E=    -406.9357905     t=   227162.1
Acceptance ratio for previous     50 steps=  0.3590  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58051  did not converge
Qu      58051 E=  2878737.6114508990 steps= 8235 RMS= 0.67802E-01 Markov E=    -406.9358049     t=   227207.0
Qu      58052 E=     -405.9039547460 steps=  378 RMS= 0.98482E-03 Markov E=    -406.9358049     t=   227208.1
Qu      58053 E=     -405.9039597561 steps=  420 RMS= 0.83538E-03 Markov E=    -405.9039547     t=   227209.4
Qu      58054 E=     -402.9323709054 steps=  737 RMS= 0.99858E-03 Markov E=    -405.9039598     t=   227212.4
Qu      58055 E=     -402.9147660500 steps=  538 RMS= 0.76993E-03 Markov E=    -405.9039598     t=   227214.3
Qu      58056 E=     -390.6752723113 steps=  880 RMS= 0.74588E-03 Markov E=    -405.9039598     t=   227218.1
Qu      58057 E=     -389.5480157783 steps=  947 RMS= 0.80058E-03 Markov E=    -405.9039598     t=   227222.2
Qu      58058 E=     -383.5928534273 steps=  753 RMS= 0.84899E-03 Markov E=    -405.9039598     t=   227225.2
Qu      58059 E=     -381.1644769216 steps=  567 RMS= 0.88188E-03 Markov E=    -405.9039598     t=   227227.3
Qu      58060 E=     -402.9147622451 steps=  488 RMS= 0.94638E-03 Markov E=    -405.9039598     t=   227228.9
Qu      58061 E=     -402.9147188198 steps=  477 RMS= 0.98578E-03 Markov E=    -405.9039598     t=   227230.5
Qu      58062 E=     -402.9147517186 steps=  433 RMS= 0.82901E-03 Markov E=    -405.9039598     t=   227231.9
Qu      58063 E=     -392.8900543454 steps=  440 RMS= 0.88266E-03 Markov E=    -405.9039598     t=   227233.3
Qu      58064 E=     -404.1091978270 steps=  506 RMS= 0.98341E-03 Markov E=    -405.9039598     t=   227235.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58065  did not converge
Qu      58065 E=   971910.5731808773 steps= 9510 RMS= 0.84588E-02 Markov E=    -405.9039598     t=   227286.9
Qu      58066 E=     -395.8373100676 steps=  658 RMS= 0.69222E-03 Markov E=    -405.9039598     t=   227289.4
Qu      58067 E=     -395.3584986900 steps=  748 RMS= 0.38249E-03 Markov E=    -405.9039598     t=   227292.4
Qu      58068 E=     -402.9180263143 steps=  499 RMS= 0.89291E-03 Markov E=    -405.9039598     t=   227294.1
Qu      58069 E=     -405.9039273700 steps=  396 RMS= 0.88992E-03 Markov E=    -405.9039598     t=   227295.3
Qu      58070 E=     -388.7826492940 steps=  470 RMS= 0.99417E-03 Markov E=    -405.9039274     t=   227296.8
Qu      58071 E=     -394.8991437549 steps=  520 RMS= 0.85969E-03 Markov E=    -405.9039274     t=   227298.6
Qu      58072 E=     -402.9095155242 steps=  551 RMS= 0.99985E-03 Markov E=    -405.9039274     t=   227300.6
Qu      58073 E=     -399.6060498298 steps=  441 RMS= 0.93187E-03 Markov E=    -402.9095155     t=   227302.0
Qu      58074 E=     -402.9147543621 steps=  479 RMS= 0.91759E-03 Markov E=    -402.9095155     t=   227303.6
Qu      58075 E=     -386.5138700951 steps=  791 RMS= 0.94366E-03 Markov E=    -402.9147544     t=   227306.8
Qu      58076 E=     -400.6627012704 steps=  561 RMS= 0.64155E-03 Markov E=    -402.9147544     t=   227308.8
Qu      58077 E=     -395.3213698376 steps=  576 RMS= 0.95865E-03 Markov E=    -400.6627013     t=   227310.9
Qu      58078 E=     -400.6626874300 steps=  439 RMS= 0.88813E-03 Markov E=    -400.6627013     t=   227312.4
Qu      58079 E=     -396.1991940493 steps=  497 RMS= 0.97941E-03 Markov E=    -400.6626874     t=   227314.0
Qu      58080 E=     -398.9293287734 steps=  512 RMS= 0.90393E-03 Markov E=    -396.1991940     t=   227315.8
Qu      58081 E=     -391.4849263002 steps=  509 RMS= 0.81945E-03 Markov E=    -398.9293288     t=   227317.5
Qu      58082 E=     -402.0818370876 steps=  757 RMS= 0.69310E-03 Markov E=    -398.9293288     t=   227320.5
Qu      58083 E=     -392.6701919523 steps=  420 RMS= 0.90894E-03 Markov E=    -402.0818371     t=   227321.8
WARNING - Quench   58084  did not converge
Qu      58084 E=  1488114.5041074760 steps=10000 RMS= 0.59175E-01 Markov E=    -402.0818371     t=   227376.8
Qu      58085 E=     -381.1185632464 steps=  812 RMS= 0.85828E-03 Markov E=    -402.0818371     t=   227380.2
Qu      58086 E=     -402.9147329746 steps=  532 RMS= 0.99245E-03 Markov E=    -402.0818371     t=   227382.1
Qu      58087 E=     -402.9147226237 steps=  357 RMS= 0.92406E-03 Markov E=    -402.9147330     t=   227383.1
Qu      58088 E=     -402.9147438653 steps=  479 RMS= 0.96387E-03 Markov E=    -402.9147226     t=   227384.7
Qu      58089 E=     -397.8920178931 steps=  503 RMS= 0.88605E-03 Markov E=    -402.9147439     t=   227386.4
Qu      58090 E=     -402.9180716991 steps=  571 RMS= 0.92782E-03 Markov E=    -402.9147439     t=   227388.5
Qu      58091 E=     -393.6171071670 steps=  604 RMS= 0.99429E-03 Markov E=    -402.9180717     t=   227390.7
Qu      58092 E=     -402.9147567241 steps=  470 RMS= 0.99467E-03 Markov E=    -402.9180717     t=   227392.2
Qu      58093 E=     -392.9259346359 steps=  654 RMS= 0.89599E-03 Markov E=    -402.9147567     t=   227394.7
Qu      58094 E=     -397.7475238217 steps=  493 RMS= 0.95708E-03 Markov E=    -402.9147567     t=   227396.4
Qu      58095 E=     -402.9147606414 steps=  482 RMS= 0.92092E-03 Markov E=    -402.9147567     t=   227397.9
Qu      58096 E=     -402.9153356754 steps=  694 RMS= 0.96851E-03 Markov E=    -402.9147606     t=   227400.7
Qu      58097 E=     -398.9763073795 steps=  740 RMS= 0.48144E-03 Markov E=    -402.9153357     t=   227403.7
WARNING - Quench   58098  did not converge
Qu      58098 E=  1740582.7285794310 steps=10000 RMS= 0.25646     Markov E=    -402.9153357     t=   227457.8
Qu      58099 E=     -394.4016413238 steps=  832 RMS= 0.97448E-03 Markov E=    -402.9153357     t=   227461.3
Qu      58100 E=     -402.9147328608 steps=  702 RMS= 0.99020E-03 Markov E=    -402.9153357     t=   227464.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      58101 E=     -405.6159205311 steps=  519 RMS= 0.98961E-03 Markov E=    -402.9147329     t=   227465.9
Qu      58102 E=     -402.9360884794 steps=  537 RMS= 0.94781E-03 Markov E=    -405.6159205     t=   227467.8
Qu      58103 E=     -402.9212774349 steps=  693 RMS= 0.80946E-03 Markov E=    -405.6159205     t=   227470.5
Qu      58104 E=     -402.9180451670 steps=  620 RMS= 0.82479E-03 Markov E=    -405.6159205     t=   227472.9
Qu      58105 E=     -385.8138149889 steps=  853 RMS= 0.88577E-03 Markov E=    -405.6159205     t=   227476.5
Qu      58106 E=     -405.6159252483 steps=  348 RMS= 0.96023E-03 Markov E=    -405.6159205     t=   227477.5
Qu      58107 E=     -402.9147413017 steps=  661 RMS= 0.91744E-03 Markov E=    -405.6159252     t=   227480.1
Qu      58108 E=     -402.9180155881 steps=  571 RMS= 0.94389E-03 Markov E=    -405.6159252     t=   227482.2
Qu      58109 E=     -402.9180207154 steps=  466 RMS= 0.98653E-03 Markov E=    -405.6159252     t=   227483.8
Qu      58110 E=     -395.7642163024 steps=  731 RMS= 0.59658E-03 Markov E=    -405.6159252     t=   227486.8
Qu      58111 E=     -405.6159288335 steps=  388 RMS= 0.72691E-03 Markov E=    -405.6159252     t=   227488.0
Qu      58112 E=     -402.5104155666 steps=  466 RMS= 0.94749E-03 Markov E=    -405.6159288     t=   227489.5
Qu      58113 E=     -402.9147590865 steps=  548 RMS= 0.88158E-03 Markov E=    -405.6159288     t=   227491.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58114  did not converge
Qu      58114 E=   612789.7670461987 steps= 6809 RMS= 0.12749E-01 Markov E=    -402.9147591     t=   227529.9
Qu      58115 E=     -398.1354637105 steps=  474 RMS= 0.76535E-03 Markov E=    -402.9147591     t=   227531.5
Qu      58116 E=     -387.1474207864 steps=  553 RMS= 0.87642E-03 Markov E=    -398.1354637     t=   227533.4
Qu      58117 E=     -398.1335119354 steps=  449 RMS= 0.72152E-03 Markov E=    -398.1354637     t=   227534.8
Qu      58118 E=     -397.8920751727 steps=  399 RMS= 0.86387E-03 Markov E=    -398.1335119     t=   227536.1
Qu      58119 E=     -397.8920175567 steps=  358 RMS= 0.83042E-03 Markov E=    -397.8920752     t=   227537.1
Qu      58120 E=     -397.5557292166 steps=  695 RMS= 0.96888E-03 Markov E=    -397.8920176     t=   227539.8
Qu      58121 E=     -402.0850100530 steps=  417 RMS= 0.98037E-03 Markov E=    -397.8920176     t=   227541.1
Qu      58122 E=     -402.9153469325 steps=  526 RMS= 0.84102E-03 Markov E=    -402.0850101     t=   227543.0
Qu      58123 E=   161539.8018905957 steps= 4380 RMS= 0.90876E-03 Markov E=    -402.9153469     t=   227566.7
Qu      58124 E=     -384.4714724623 steps=  976 RMS= 0.96302E-03 Markov E=    -402.9153469     t=   227571.1
Qu      58125 E=     -405.9398139355 steps=  620 RMS= 0.89622E-03 Markov E=    -402.9153469     t=   227573.4
Qu      58126 E=     -402.9147482768 steps=  551 RMS= 0.98761E-03 Markov E=    -405.9398139     t=   227575.4
Qu      58127 E=     -402.9314747623 steps=  704 RMS= 0.89183E-03 Markov E=    -405.9398139     t=   227578.2
Qu      58128 E=     -405.9039507074 steps=  514 RMS= 0.82432E-03 Markov E=    -405.9398139     t=   227580.0
WARNING - Quench   58129  did not converge
Qu      58129 E=   407360.5479975227 steps=10000 RMS= 0.75040     Markov E=    -405.9039507     t=   227635.2
Qu      58130 E=     -405.9039199777 steps=  329 RMS= 0.75903E-03 Markov E=    -405.9039507     t=   227636.2
Qu      58131 E=     -405.9039546476 steps=  375 RMS= 0.72798E-03 Markov E=    -405.9039200     t=   227637.3
Qu      58132 E=     -390.1939744591 steps=  620 RMS= 0.96518E-03 Markov E=    -405.9039546     t=   227639.6
Qu      58133 E=     -402.9313006840 steps=  550 RMS= 0.96032E-03 Markov E=    -405.9039546     t=   227641.6
Qu      58134 E=     -402.9147508510 steps=  512 RMS= 0.98971E-03 Markov E=    -405.9039546     t=   227643.4
Qu      58135 E=     -405.9038682115 steps=  362 RMS= 0.97941E-03 Markov E=    -405.9039546     t=   227644.4
Qu      58136 E=     -398.4421919094 steps=  546 RMS= 0.91979E-03 Markov E=    -405.9038682     t=   227646.3
WARNING - Quench   58137  did not converge
Qu      58137 E=   557868.5041940284 steps=10000 RMS=  1.2342     Markov E=    -405.9038682     t=   227701.5
Qu      58138 E=     -381.7290317718 steps=  720 RMS= 0.78225E-03 Markov E=    -405.9038682     t=   227704.4
Qu      58139 E=     -402.9147599621 steps=  546 RMS= 0.94530E-03 Markov E=    -405.9038682     t=   227706.4
Qu      58140 E=     -392.9374473355 steps=  643 RMS= 0.92100E-03 Markov E=    -405.9038682     t=   227708.8
Qu      58141 E=   147603.6878002895 steps= 4560 RMS= 0.97486E-03 Markov E=    -405.9038682     t=   227733.1
Qu      58142 E=     -405.9038946537 steps=  504 RMS= 0.86110E-03 Markov E=    -405.9038682     t=   227734.9
Qu      58143 E=     -402.9315269478 steps=  520 RMS= 0.93037E-03 Markov E=    -405.9038947     t=   227736.7
Qu      58144 E=     -396.1991308531 steps=  518 RMS= 0.96076E-03 Markov E=    -405.9038947     t=   227738.5
Qu      58145 E=     -405.9039215899 steps=  525 RMS= 0.68914E-03 Markov E=    -405.9038947     t=   227740.3
Qu      58146 E=     -392.5751177701 steps=  879 RMS= 0.95108E-03 Markov E=    -405.9039216     t=   227744.0
WARNING - Quench   58147  did not converge
Qu      58147 E=   407363.7511971072 steps=10000 RMS= 0.84509E-01 Markov E=    -405.9039216     t=   227798.9
Qu      58148 E=     -405.9039594276 steps=  503 RMS= 0.88542E-03 Markov E=    -405.9039216     t=   227800.6
Qu      58149 E=     -401.4900986341 steps=  867 RMS= 0.96137E-03 Markov E=    -405.9039594     t=   227804.3
Qu      58150 E=     -402.9147598031 steps=  480 RMS= 0.97746E-03 Markov E=    -405.9039594     t=   227805.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      58151 E=     -404.1091697071 steps=  483 RMS= 0.80064E-03 Markov E=    -405.9039594     t=   227807.5
Qu      58152 E=     -393.0032779433 steps=  423 RMS= 0.90708E-03 Markov E=    -404.1091697     t=   227808.8
Qu      58153 E=     -404.1091904910 steps=  406 RMS= 0.69965E-03 Markov E=    -404.1091697     t=   227810.1
Qu      58154 E=     -383.7873409649 steps=  726 RMS= 0.97091E-03 Markov E=    -404.1091905     t=   227812.9
Qu      58155 E=     -389.4279786168 steps=  824 RMS= 0.75351E-03 Markov E=    -404.1091905     t=   227816.3
Qu      58156 E=     -398.2813674200 steps=  551 RMS= 0.95498E-03 Markov E=    -404.1091905     t=   227818.3
Qu      58157 E=     -378.3480430609 steps=  474 RMS= 0.78389E-03 Markov E=    -404.1091905     t=   227819.8
Qu      58158 E=     -378.0441686560 steps= 1133 RMS= 0.97274E-03 Markov E=    -404.1091905     t=   227824.9
WARNING - Quench   58159  did not converge
Qu      58159 E=   971355.1436755903 steps=10000 RMS=  6.9499     Markov E=    -404.1091905     t=   227878.8
Qu      58160 E=     -398.2813195540 steps=  695 RMS= 0.83042E-03 Markov E=    -404.1091905     t=   227881.6
Qu      58161 E=     -398.1664583783 steps=  778 RMS= 0.84701E-03 Markov E=    -404.1091905     t=   227884.8
Qu      58162 E=     -388.8051641895 steps=  780 RMS= 0.64015E-03 Markov E=    -404.1091905     t=   227888.0
Qu      58163 E=     -396.4163684220 steps=  498 RMS= 0.71057E-03 Markov E=    -404.1091905     t=   227889.7
Qu      58164 E=     -380.6516804767 steps=  780 RMS= 0.77287E-03 Markov E=    -404.1091905     t=   227892.9
Qu      58165 E=     -398.2813611525 steps=  735 RMS= 0.70071E-03 Markov E=    -404.1091905     t=   227895.9
Qu      58166 E=     -398.2813739569 steps=  683 RMS= 0.86367E-03 Markov E=    -404.1091905     t=   227898.6
Qu      58167 E=     -404.1091554263 steps=  627 RMS= 0.99723E-03 Markov E=    -404.1091905     t=   227901.0
Qu      58168 E=     -391.6989145443 steps=  551 RMS= 0.98266E-03 Markov E=    -404.1091554     t=   227902.9
Qu      58169 E=     -370.1962704229 steps=  910 RMS= 0.69393E-03 Markov E=    -404.1091554     t=   227906.8
Qu      58170 E=     -391.6989232823 steps=  646 RMS= 0.95312E-03 Markov E=    -404.1091554     t=   227909.2
Qu      58171 E=     -398.2813568521 steps=  652 RMS= 0.61699E-03 Markov E=    -404.1091554     t=   227911.8
Qu      58172 E=     -404.1091675768 steps=  315 RMS= 0.76206E-03 Markov E=    -404.1091554     t=   227912.6
Qu      58173 E=     -404.1091859248 steps=  351 RMS= 0.97609E-03 Markov E=    -404.1091676     t=   227913.6
Qu      58174 E=     -397.7980246921 steps=  454 RMS= 0.97031E-03 Markov E=    -404.1091859     t=   227915.1
Qu      58175 E=     -397.7255859426 steps=  832 RMS= 0.76424E-03 Markov E=    -404.1091859     t=   227918.6
Qu      58176 E=     -404.2479340680 steps=  460 RMS= 0.86057E-03 Markov E=    -404.1091859     t=   227920.1
Qu      58177 E=     -383.8549275057 steps=  730 RMS= 0.93194E-03 Markov E=    -404.2479341     t=   227923.0
Qu      58178 E=     -404.2479169146 steps=  415 RMS= 0.89335E-03 Markov E=    -404.2479341     t=   227924.2
Qu      58179 E=     -384.7344910706 steps=  700 RMS= 0.73034E-03 Markov E=    -404.2479169     t=   227926.9
Qu      58180 E=     -405.6139661564 steps=  910 RMS= 0.96305E-03 Markov E=    -404.2479169     t=   227930.9
Qu      58181 E=     -392.8363377489 steps=  603 RMS= 0.71055E-03 Markov E=    -405.6139662     t=   227933.1
Qu      58182 E=     -404.4376583017 steps=  506 RMS= 0.92247E-03 Markov E=    -405.6139662     t=   227934.9
Qu      58183 E=     -404.4151985434 steps=  440 RMS= 0.94220E-03 Markov E=    -404.4376583     t=   227936.3
Qu      58184 E=     -396.3200642541 steps=  409 RMS= 0.99062E-03 Markov E=    -404.4151985     t=   227937.5
Qu      58185 E=     -388.5360235094 steps=  611 RMS= 0.68014E-03 Markov E=    -404.4151985     t=   227939.8
Qu      58186 E=     -395.0212851246 steps=  680 RMS= 0.87641E-03 Markov E=    -404.4151985     t=   227942.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58187  did not converge
Qu      58187 E=   418586.0577594470 steps= 5701 RMS= 0.34666E-02 Markov E=    -404.4151985     t=   227973.6
Qu      58188 E=     2096.8715570590 steps=  730 RMS= 0.92516E-03 Markov E=    -404.4151985     t=   227976.6
Qu      58189 E=     -392.6599956520 steps=  654 RMS= 0.97052E-03 Markov E=    -404.4151985     t=   227979.1
Qu      58190 E=     -386.5516493667 steps=  773 RMS= 0.90723E-03 Markov E=    -404.4151985     t=   227982.2
Qu      58191 E=     -404.2479312109 steps=  440 RMS= 0.91751E-03 Markov E=    -404.4151985     t=   227983.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58192  did not converge
Qu      58192 E=   407363.2006965659 steps= 6406 RMS= 0.65071E-02 Markov E=    -404.2479312     t=   228018.4
Qu      58193 E=     -396.7548751459 steps=  644 RMS= 0.98804E-03 Markov E=    -404.2479312     t=   228020.9
Qu      58194 E=     -404.4186621625 steps=  714 RMS= 0.96417E-03 Markov E=    -404.2479312     t=   228023.7
Qu      58195 E=     -404.4151914654 steps=  411 RMS= 0.69911E-03 Markov E=    -404.4186622     t=   228024.9
Qu      58196 E=     -404.4151754989 steps=  337 RMS= 0.76830E-03 Markov E=    -404.4151915     t=   228025.8
Qu      58197 E=     -395.0212968784 steps=  505 RMS= 0.87493E-03 Markov E=    -404.4151755     t=   228027.5
Qu      58198 E=     -404.4151892202 steps=  329 RMS= 0.76583E-03 Markov E=    -404.4151755     t=   228028.4
Qu      58199 E=     -395.2673762623 steps=  481 RMS= 0.99114E-03 Markov E=    -404.4151892     t=   228030.0
Qu      58200 E=     -371.9485342873 steps=  713 RMS= 0.81751E-03 Markov E=    -404.4151892     t=   228032.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58201  did not converge
Qu      58201 E=   407371.3851374505 steps= 5974 RMS= 0.48681E-02 Markov E=    -404.4151892     t=   228066.1
Qu      58202 E=     -388.1507236544 steps=  526 RMS= 0.86495E-03 Markov E=    -404.4151892     t=   228067.9
Qu      58203 E=     -404.4151637117 steps=  330 RMS= 0.94034E-03 Markov E=    -404.4151892     t=   228068.8
Qu      58204 E=     -374.6757829152 steps= 1183 RMS= 0.67187E-03 Markov E=    -404.4151637     t=   228074.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58205  did not converge
Qu      58205 E=   407365.0189669338 steps= 4702 RMS= 0.28467E-01 Markov E=    -404.4151637     t=   228099.9
Qu      58206 E=     -404.4151981418 steps=  470 RMS= 0.97956E-03 Markov E=    -404.4151637     t=   228101.4
Qu      58207 E=     -404.4151884273 steps=  332 RMS= 0.91073E-03 Markov E=    -404.4151981     t=   228102.3
Qu      58208 E=     2100.7562334726 steps=  560 RMS= 0.98637E-03 Markov E=    -404.4151884     t=   228104.3
Qu      58209 E=     -383.3137483188 steps=  761 RMS= 0.72979E-03 Markov E=    -404.4151884     t=   228107.4
Qu      58210 E=     -396.0983574163 steps=  795 RMS= 0.94553E-03 Markov E=    -404.4151884     t=   228110.7
Qu      58211 E=     -404.4151728551 steps=  445 RMS= 0.98454E-03 Markov E=    -404.4151884     t=   228112.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58212  did not converge
Qu      58212 E=   418150.1868878155 steps= 6461 RMS= 0.20517E-02 Markov E=    -404.4151729     t=   228147.4
Qu      58213 E=     -404.4154417205 steps=  510 RMS= 0.98505E-03 Markov E=    -404.4151729     t=   228149.1
WARNING - Quench   58214  did not converge
Qu      58214 E=  1014869.9455240320 steps=10000 RMS= 0.39233     Markov E=    -404.4154417     t=   228204.5
Qu      58215 E=     -404.4151974519 steps=  380 RMS= 0.93858E-03 Markov E=    -404.4154417     t=   228205.6
Qu      58216 E=     -404.0271512379 steps=  418 RMS= 0.90948E-03 Markov E=    -404.4151975     t=   228206.9
Qu      58217 E=     2933.7697829264 steps=  928 RMS= 0.93371E-03 Markov E=    -404.4151975     t=   228210.9
Qu      58218 E=     -396.3201063834 steps=  658 RMS= 0.89248E-03 Markov E=    -404.4151975     t=   228213.4
Qu      58219 E=     -377.0642374920 steps=  776 RMS= 0.88104E-03 Markov E=    -404.4151975     t=   228216.6
Qu      58220 E=     -387.6776673549 steps=  746 RMS= 0.97639E-03 Markov E=    -404.4151975     t=   228219.6
Qu      58221 E=     -390.3731658102 steps=  860 RMS= 0.87074E-03 Markov E=    -404.4151975     t=   228223.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58222  did not converge
Qu      58222 E=   564373.7721254854 steps= 5405 RMS= 0.69418E-02 Markov E=    -404.4151975     t=   228252.9
Qu      58223 E=     -391.7657689999 steps=  788 RMS= 0.76414E-03 Markov E=    -404.4151975     t=   228256.1
Qu      58224 E=     -404.4151781073 steps=  323 RMS= 0.68486E-03 Markov E=    -404.4151975     t=   228257.0
Qu      58225 E=     -389.0566138262 steps=  560 RMS= 0.99069E-03 Markov E=    -404.4151781     t=   228259.0
Qu      58226 E=     -397.0901174221 steps=  922 RMS= 0.73999E-03 Markov E=    -404.4151781     t=   228262.9
Qu      58227 E=     -395.0212993830 steps=  670 RMS= 0.83099E-03 Markov E=    -404.4151781     t=   228265.5
Qu      58228 E=     -404.4151892547 steps=  727 RMS= 0.93422E-03 Markov E=    -395.0212994     t=   228268.5
Qu      58229 E=     2151.0034810027 steps=  725 RMS= 0.92406E-03 Markov E=    -404.4151893     t=   228271.5
Qu      58230 E=     -390.3408460907 steps=  748 RMS= 0.99000E-03 Markov E=    -404.4151893     t=   228274.5
Qu      58231 E=     -395.6449096403 steps=  566 RMS= 0.76662E-03 Markov E=    -404.4151893     t=   228276.5
Qu      58232 E=     -391.6872266330 steps=  410 RMS= 0.75619E-03 Markov E=    -404.4151893     t=   228277.8
Qu      58233 E=     -390.3397917382 steps=  667 RMS= 0.99893E-03 Markov E=    -404.4151893     t=   228280.3
Qu      58234 E=     -404.4151949969 steps=  355 RMS= 0.99148E-03 Markov E=    -404.4151893     t=   228281.3
Qu      58235 E=     -385.6979204290 steps=  812 RMS= 0.88609E-03 Markov E=    -404.4151950     t=   228284.7
Qu      58236 E=     -395.0212514798 steps=  690 RMS= 0.95870E-03 Markov E=    -404.4151950     t=   228287.5
Qu      58237 E=     -404.4151327584 steps=  713 RMS= 0.91593E-03 Markov E=    -404.4151950     t=   228290.5
Qu      58238 E=     -390.3405489200 steps=  682 RMS= 0.73565E-03 Markov E=    -404.4151328     t=   228293.2
Qu      58239 E=     -394.7637873986 steps=  426 RMS= 0.74258E-03 Markov E=    -404.4151328     t=   228294.5
Qu      58240 E=     -379.7230884912 steps=  613 RMS= 0.87160E-03 Markov E=    -404.4151328     t=   228296.8
Qu      58241 E=     -394.0922004642 steps=  420 RMS= 0.98679E-03 Markov E=    -404.4151328     t=   228298.1
Qu      58242 E=     -404.4151760741 steps=  349 RMS= 0.94866E-03 Markov E=    -404.4151328     t=   228299.1
Qu      58243 E=     -396.3201002118 steps=  431 RMS= 0.83107E-03 Markov E=    -404.4151761     t=   228300.4
Qu      58244 E=     -404.4151956862 steps=  289 RMS= 0.80550E-03 Markov E=    -404.4151761     t=   228301.2
Qu      58245 E=     -384.2136895795 steps=  586 RMS= 0.93359E-03 Markov E=    -404.4151957     t=   228303.4
Qu      58246 E=     -404.4151959007 steps=  443 RMS= 0.93125E-03 Markov E=    -404.4151957     t=   228304.8
Qu      58247 E=     -396.3201170366 steps=  553 RMS= 0.70044E-03 Markov E=    -404.4151959     t=   228306.8
Qu      58248 E=     -396.3200916499 steps=  461 RMS= 0.76525E-03 Markov E=    -404.4151959     t=   228308.3
Qu      58249 E=     -396.3201013847 steps=  418 RMS= 0.99000E-03 Markov E=    -404.4151959     t=   228309.6
Qu      58250 E=     -404.4151747193 steps=  341 RMS= 0.97285E-03 Markov E=    -404.4151959     t=   228310.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      58251 E=     -400.8216790089 steps=  711 RMS= 0.99717E-03 Markov E=    -404.4151747     t=   228313.5
Qu      58252 E=     -396.3333868612 steps=  673 RMS= 0.99448E-03 Markov E=    -404.4151747     t=   228316.1
Qu      58253 E=     -371.1028160167 steps=  562 RMS= 0.97651E-03 Markov E=    -404.4151747     t=   228318.1
Qu      58254 E=     -404.4152040066 steps=  519 RMS= 0.99609E-03 Markov E=    -404.4151747     t=   228320.0
Qu      58255 E=     -396.3200917904 steps=  486 RMS= 0.95679E-03 Markov E=    -404.4152040     t=   228321.6
Qu      58256 E=     -397.6593444687 steps=  469 RMS= 0.52088E-03 Markov E=    -404.4152040     t=   228323.1
Qu      58257 E=     -404.4151906904 steps=  408 RMS= 0.80189E-03 Markov E=    -404.4152040     t=   228324.4
Qu      58258 E=     -404.4151747085 steps=  334 RMS= 0.86908E-03 Markov E=    -404.4151907     t=   228325.3
Qu      58259 E=     -404.4152001106 steps=  515 RMS= 0.81437E-03 Markov E=    -404.4151747     t=   228327.1
Qu      58260 E=     -396.3391515579 steps=  656 RMS= 0.92088E-03 Markov E=    -404.4152001     t=   228329.6
Qu      58261 E=     -396.3201116157 steps=  520 RMS= 0.96849E-03 Markov E=    -404.4152001     t=   228331.5
Qu      58262 E=     -395.0212776061 steps=  455 RMS= 0.98745E-03 Markov E=    -404.4152001     t=   228333.0
Qu      58263 E=     -396.3390833094 steps=  702 RMS= 0.99211E-03 Markov E=    -404.4152001     t=   228335.8
Qu      58264 E=     -378.8039436171 steps=  771 RMS= 0.82292E-03 Markov E=    -404.4152001     t=   228338.9
Qu      58265 E=     -393.3996253014 steps=  444 RMS= 0.84227E-03 Markov E=    -404.4152001     t=   228340.3
Qu      58266 E=     -404.4151855249 steps=  298 RMS= 0.90244E-03 Markov E=    -404.4152001     t=   228341.1
Qu      58267 E=     -396.3201165064 steps=  499 RMS= 0.91189E-03 Markov E=    -404.4151855     t=   228342.8
Qu      58268 E=     -404.4151960766 steps=  427 RMS= 0.97295E-03 Markov E=    -404.4151855     t=   228344.1
Qu      58269 E=     -393.2542306757 steps=  684 RMS= 0.96980E-03 Markov E=    -404.4151961     t=   228346.8
Qu      58270 E=     -377.2156782159 steps=  782 RMS= 0.80967E-03 Markov E=    -404.4151961     t=   228350.1
Qu      58271 E=     -390.8668503627 steps=  655 RMS= 0.86393E-03 Markov E=    -404.4151961     t=   228352.6
Qu      58272 E=     -395.2932891641 steps=  510 RMS= 0.97592E-03 Markov E=    -404.4151961     t=   228354.4
Qu      58273 E=     -396.3200675093 steps=  648 RMS= 0.83965E-03 Markov E=    -404.4151961     t=   228356.9
Qu      58274 E=     -395.0212928602 steps=  494 RMS= 0.97818E-03 Markov E=    -404.4151961     t=   228358.5
Qu      58275 E=     -404.4151979788 steps=  310 RMS= 0.87875E-03 Markov E=    -404.4151961     t=   228359.4
Qu      58276 E=     -404.4151645455 steps=  413 RMS= 0.97396E-03 Markov E=    -404.4151980     t=   228360.6
Qu      58277 E=     -394.9789049552 steps=  711 RMS= 0.87350E-03 Markov E=    -404.4151645     t=   228363.4
Qu      58278 E=     -404.4151635978 steps=  311 RMS= 0.98900E-03 Markov E=    -404.4151645     t=   228364.2
Qu      58279 E=     -404.4153831619 steps=  584 RMS= 0.94382E-03 Markov E=    -404.4151636     t=   228366.4
Qu      58280 E=     -404.4151613158 steps=  405 RMS= 0.95628E-03 Markov E=    -404.4153832     t=   228367.6
Qu      58281 E=     -390.8667974496 steps=  716 RMS= 0.99645E-03 Markov E=    -404.4151613     t=   228370.5
Qu      58282 E=     -392.0769318387 steps=  562 RMS= 0.88689E-03 Markov E=    -404.4151613     t=   228372.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58283  did not converge
Qu      58283 E=     -393.6124631856 steps=  990 RMS= 0.53770E-02 Markov E=    -404.4151613     t=   228377.0
Qu      58284 E=     -395.0212658135 steps=  469 RMS= 0.78898E-03 Markov E=    -404.4151613     t=   228378.6
Qu      58285 E=     -404.4151817300 steps=  431 RMS= 0.87051E-03 Markov E=    -404.4151613     t=   228380.0
Qu      58286 E=     -404.4151698133 steps=  313 RMS= 0.95221E-03 Markov E=    -404.4151817     t=   228380.8
Qu      58287 E=     -397.6593194252 steps=  494 RMS= 0.67323E-03 Markov E=    -404.4151698     t=   228382.5
Qu      58288 E=     -392.0690331307 steps=  503 RMS= 0.93866E-03 Markov E=    -404.4151698     t=   228384.2
Qu      58289 E=     -396.3201285796 steps=  514 RMS= 0.80249E-03 Markov E=    -404.4151698     t=   228386.0
Qu      58290 E=     -404.4151906234 steps=  341 RMS= 0.82587E-03 Markov E=    -404.4151698     t=   228386.9
Qu      58291 E=     -390.2684968542 steps=  907 RMS= 0.84555E-03 Markov E=    -404.4151906     t=   228390.8
Qu      58292 E=     -384.8738374796 steps=  717 RMS= 0.96002E-03 Markov E=    -404.4151906     t=   228393.6
Qu      58293 E=     -404.4151855684 steps=  407 RMS= 0.84127E-03 Markov E=    -404.4151906     t=   228394.9
Qu      58294 E=     -397.6592922161 steps=  790 RMS= 0.80491E-03 Markov E=    -404.4151856     t=   228398.2
Qu      58295 E=     -404.4151940767 steps=  740 RMS= 0.92091E-03 Markov E=    -404.4151856     t=   228401.1
Qu      58296 E=     -389.7115098113 steps=  909 RMS= 0.99592E-03 Markov E=    -404.4151941     t=   228405.0
Qu      58297 E=     -387.6229131835 steps=  910 RMS= 0.86972E-03 Markov E=    -404.4151941     t=   228408.9
Qu      58298 E=     -388.8290078804 steps=  636 RMS= 0.97973E-03 Markov E=    -404.4151941     t=   228411.3
Qu      58299 E=     -396.3200728403 steps=  466 RMS= 0.91203E-03 Markov E=    -404.4151941     t=   228412.9
Qu      58300 E=     -404.4151920963 steps=  427 RMS= 0.83366E-03 Markov E=    -404.4151941     t=   228414.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      58301 E=     -396.3200901336 steps=  518 RMS= 0.87783E-03 Markov E=    -404.4151921     t=   228416.1
Qu      58302 E=     -407.2987213201 steps=  356 RMS= 0.94052E-03 Markov E=    -404.4151921     t=   228417.1
Qu      58303 E=     -402.5958177508 steps=  759 RMS= 0.83787E-03 Markov E=    -407.2987213     t=   228420.2
Qu      58304 E=     -407.2987354998 steps=  515 RMS= 0.99763E-03 Markov E=    -407.2987213     t=   228422.0
Qu      58305 E=     -407.2987518172 steps=  334 RMS= 0.90803E-03 Markov E=    -407.2987355     t=   228423.0
Qu      58306 E=     -400.0004119473 steps=  484 RMS= 0.83681E-03 Markov E=    -407.2987518     t=   228424.4
Qu      58307 E=     -402.6269122376 steps=  614 RMS= 0.84171E-03 Markov E=    -407.2987518     t=   228426.4
Qu      58308 E=     -382.9960575348 steps=  580 RMS= 0.99216E-03 Markov E=    -402.6269122     t=   228428.3
Qu      58309 E=     -394.3228405679 steps=  609 RMS= 0.82053E-03 Markov E=    -402.6269122     t=   228430.3
WARNING - Quench   58310  did not converge
Qu      58310 E=  1032262.4431806850 steps=10000 RMS=  5.1455     Markov E=    -402.6269122     t=   228475.3
Qu      58311 E=     -406.9363247121 steps=  719 RMS= 0.90102E-03 Markov E=    -402.6269122     t=   228477.8
Qu      58312 E=     -403.6713076930 steps=  371 RMS= 0.82007E-03 Markov E=    -406.9363247     t=   228478.7
Qu      58313 E=     -399.0072448454 steps=  500 RMS= 0.98820E-03 Markov E=    -406.9363247     t=   228480.3
Qu      58314 E=     -399.0072434687 steps=  540 RMS= 0.93495E-03 Markov E=    -406.9363247     t=   228482.0
Qu      58315 E=     -406.9358115814 steps=  284 RMS= 0.98262E-03 Markov E=    -406.9363247     t=   228482.7
Qu      58316 E=     -406.9358061840 steps=  788 RMS= 0.97725E-03 Markov E=    -406.9358116     t=   228485.5
Qu      58317 E=     -406.9357964555 steps=  360 RMS= 0.87479E-03 Markov E=    -406.9358062     t=   228486.4
Qu      58318 E=     -386.8294329604 steps= 1093 RMS= 0.65854E-03 Markov E=    -406.9357965     t=   228490.3
Qu      58319 E=     -402.6156521744 steps=  528 RMS= 0.98791E-03 Markov E=    -406.9357965     t=   228492.0
Qu      58320 E=     -406.9625014846 steps=  689 RMS= 0.88197E-03 Markov E=    -406.9357965     t=   228494.2
Qu      58321 E=     -402.5104068661 steps=  421 RMS= 0.95561E-03 Markov E=    -406.9625015     t=   228495.4
WARNING - Quench   58322  did not converge
Qu      58322 E=   940242.7861093513 steps=10000 RMS= 0.35566     Markov E=    -406.9625015     t=   228540.2
Qu      58323 E=     -402.6156548916 steps=  478 RMS= 0.98456E-03 Markov E=    -406.9625015     t=   228541.6
Qu      58324 E=     -407.2987443853 steps=  763 RMS= 0.99847E-03 Markov E=    -402.6156549     t=   228544.3
Qu      58325 E=     -407.2987013478 steps=  351 RMS= 0.88456E-03 Markov E=    -407.2987444     t=   228545.3
Qu      58326 E=     -393.2889741420 steps=  459 RMS= 0.97627E-03 Markov E=    -407.2987013     t=   228546.6
Qu      58327 E=     -396.5423053643 steps=  419 RMS= 0.86081E-03 Markov E=    -407.2987013     t=   228547.8
Qu      58328 E=     -407.2987293598 steps=  366 RMS= 0.95553E-03 Markov E=    -407.2987013     t=   228548.7
Qu      58329 E=     -407.2987550617 steps=  443 RMS= 0.82764E-03 Markov E=    -407.2987294     t=   228550.0
Qu      58330 E=     -407.2987152567 steps=  351 RMS= 0.93317E-03 Markov E=    -407.2987551     t=   228550.9
Qu      58331 E=     -407.2987914837 steps=  485 RMS= 0.87078E-03 Markov E=    -407.2987153     t=   228552.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58332  did not converge
Qu      58332 E=     2103.5668366314 steps=  993 RMS= 0.20719     Markov E=    -407.2987915     t=   228556.0
Qu      58333 E=     -380.9833146582 steps=  773 RMS= 0.79042E-03 Markov E=    -407.2987915     t=   228558.7
Qu      58334 E=     -397.8858663590 steps=  440 RMS= 0.97951E-03 Markov E=    -407.2987915     t=   228560.0
Qu      58335 E=     -402.6421304846 steps=  475 RMS= 0.90031E-03 Markov E=    -407.2987915     t=   228561.4
Qu      58336 E=     -407.2987571120 steps=  502 RMS= 0.92567E-03 Markov E=    -407.2987915     t=   228562.9
Qu      58337 E=     -402.6423214143 steps=  412 RMS= 0.88000E-03 Markov E=    -407.2987571     t=   228564.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58338  did not converge
Qu      58338 E=   407370.3378890691 steps= 6093 RMS= 0.21686E-02 Markov E=    -407.2987571     t=   228591.3
Qu      58339 E=     -402.6156418408 steps=  473 RMS= 0.94735E-03 Markov E=    -407.2987571     t=   228592.7
Qu      58340 E=     -407.2987654127 steps=  536 RMS= 0.96815E-03 Markov E=    -407.2987571     t=   228594.4
Qu      58341 E=     -407.2987294039 steps=  651 RMS= 0.81608E-03 Markov E=    -407.2987654     t=   228596.6
Qu      58342 E=     -390.4046413265 steps=  832 RMS= 0.86903E-03 Markov E=    -407.2987294     t=   228599.5
Qu      58343 E=     -394.9047983531 steps=  353 RMS= 0.94342E-03 Markov E=    -407.2987294     t=   228600.4
Qu      58344 E=     -389.0851372203 steps=  706 RMS= 0.69905E-03 Markov E=    -407.2987294     t=   228602.8
Qu      58345 E=     -402.6156407996 steps=  446 RMS= 0.84886E-03 Markov E=    -407.2987294     t=   228604.1
Qu      58346 E=     -389.0663815945 steps=  651 RMS= 0.80588E-03 Markov E=    -407.2987294     t=   228606.3
Qu      58347 E=     -407.2987517649 steps=  346 RMS= 0.86778E-03 Markov E=    -407.2987294     t=   228607.2
Qu      58348 E=     -407.2987372203 steps=  430 RMS= 0.96728E-03 Markov E=    -407.2987518     t=   228608.4
Qu      58349 E=     -406.9358143268 steps=  388 RMS= 0.90072E-03 Markov E=    -407.2987372     t=   228609.5
Qu      58350 E=     -406.9358079943 steps=  331 RMS= 0.82103E-03 Markov E=    -406.9358143     t=   228610.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      58351 E=     -387.6767071839 steps=  982 RMS= 0.97054E-03 Markov E=    -406.9358080     t=   228613.8
Qu      58352 E=     -406.9358090666 steps=  776 RMS= 0.71132E-03 Markov E=    -406.9358080     t=   228616.6
Qu      58353 E=     -381.9237768885 steps=  640 RMS= 0.96531E-03 Markov E=    -406.9358091     t=   228618.7
Qu      58354 E=     -375.9850054125 steps=  911 RMS= 0.75626E-03 Markov E=    -406.9358091     t=   228621.7
Qu      58355 E=     -396.8115969321 steps=  786 RMS= 0.75608E-03 Markov E=    -406.9358091     t=   228624.5
Qu      58356 E=     -402.6155840808 steps=  549 RMS= 0.99971E-03 Markov E=    -406.9358091     t=   228626.2
Qu      58357 E=     -392.4574545645 steps=  531 RMS= 0.92096E-03 Markov E=    -406.9358091     t=   228627.9
Qu      58358 E=     -402.5236493497 steps=  602 RMS= 0.96847E-03 Markov E=    -406.9358091     t=   228629.7
Qu      58359 E=     -384.8709689999 steps=  680 RMS= 0.93859E-03 Markov E=    -406.9358091     t=   228632.0
Qu      58360 E=     -402.5974637419 steps=  633 RMS= 0.98898E-03 Markov E=    -406.9358091     t=   228634.1
Qu      58361 E=     -395.3381071864 steps=  501 RMS= 0.79132E-03 Markov E=    -406.9358091     t=   228635.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58362  did not converge
Qu      58362 E=   407369.9309324925 steps= 9045 RMS= 0.53009E-02 Markov E=    -406.9358091     t=   228676.9
Qu      58363 E=     -406.9358201470 steps=  391 RMS= 0.93036E-03 Markov E=    -406.9358091     t=   228678.0
Qu      58364 E=     -407.2987688540 steps=  798 RMS= 0.82027E-03 Markov E=    -406.9358201     t=   228680.8
Qu      58365 E=     -384.9992871094 steps=  794 RMS= 0.89757E-03 Markov E=    -407.2987689     t=   228683.6
Qu      58366 E=     -402.6423083249 steps=  441 RMS= 0.97384E-03 Markov E=    -407.2987689     t=   228684.9
Qu      58367 E=     -384.7712912574 steps=  588 RMS= 0.97910E-03 Markov E=    -407.2987689     t=   228686.7
Qu      58368 E=     3282.3620432327 steps=  707 RMS= 0.89977E-03 Markov E=    -407.2987689     t=   228689.0
Qu      58369 E=     -389.0850731994 steps=  871 RMS= 0.91501E-03 Markov E=    -407.2987689     t=   228692.1
Qu      58370 E=     -407.3284817823 steps=  817 RMS= 0.94499E-03 Markov E=    -407.2987689     t=   228694.9
Qu      58371 E=     -402.6221210175 steps=  633 RMS= 0.93113E-03 Markov E=    -407.3284818     t=   228697.0
Qu      58372 E=     -407.2987608589 steps=  440 RMS= 0.92572E-03 Markov E=    -407.3284818     t=   228698.2
Qu      58373 E=   147616.5079073267 steps= 3937 RMS= 0.94150E-03 Markov E=    -407.2987609     t=   228715.4
Qu      58374 E=     -402.6156306598 steps=  485 RMS= 0.99786E-03 Markov E=    -407.2987609     t=   228716.8
Qu      58375 E=     -407.2987850792 steps=  638 RMS= 0.91757E-03 Markov E=    -407.2987609     t=   228718.9
Qu      58376 E=     -406.9358039053 steps=  378 RMS= 0.83989E-03 Markov E=    -407.2987851     t=   228719.9
Qu      58377 E=     -406.9358108303 steps=  414 RMS= 0.97193E-03 Markov E=    -406.9358039     t=   228721.1
Qu      58378 E=     -388.8006232275 steps=  837 RMS= 0.93101E-03 Markov E=    -406.9358108     t=   228724.0
Qu      58379 E=     -402.5104163826 steps=  471 RMS= 0.89414E-03 Markov E=    -406.9358108     t=   228725.4
Qu      58380 E=     -390.8048419289 steps=  864 RMS= 0.82458E-03 Markov E=    -406.9358108     t=   228728.5
Qu      58381 E=     -402.5103931013 steps=  440 RMS= 0.91087E-03 Markov E=    -406.9358108     t=   228729.7
Qu      58382 E=     -390.5601091452 steps=  599 RMS= 0.88734E-03 Markov E=    -406.9358108     t=   228731.6
Qu      58383 E=     -370.1568212170 steps=  874 RMS= 0.83281E-03 Markov E=    -406.9358108     t=   228734.6
Qu      58384 E=     -402.6158652991 steps=  649 RMS= 0.80132E-03 Markov E=    -406.9358108     t=   228736.7
Qu      58385 E=     -402.5104065197 steps=  412 RMS= 0.88080E-03 Markov E=    -406.9358108     t=   228737.8
Qu      58386 E=     -406.9358303160 steps=  491 RMS= 0.74677E-03 Markov E=    -406.9358108     t=   228739.3
Qu      58387 E=     -394.1070535131 steps=  656 RMS= 0.68762E-03 Markov E=    -406.9358303     t=   228741.5
Qu      58388 E=     -401.7209027965 steps=  874 RMS= 0.95624E-03 Markov E=    -406.9358303     t=   228744.5
Qu      58389 E=     -402.5392075774 steps=  712 RMS= 0.73178E-03 Markov E=    -406.9358303     t=   228746.9
Qu      58390 E=     -387.1162913186 steps=  528 RMS= 0.82093E-03 Markov E=    -406.9358303     t=   228748.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58391  did not converge
Qu      58391 E=  1019787.3041833040 steps= 8745 RMS= 0.22133E-01 Markov E=    -406.9358303     t=   228787.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58392  did not converge
Qu      58392 E=   557941.5152353633 steps= 8953 RMS= 0.22020E-01 Markov E=    -406.9358303     t=   228827.7
Qu      58393 E=     -406.9358211950 steps=  463 RMS= 0.76880E-03 Markov E=    -406.9358303     t=   228829.0
Qu      58394 E=     -402.5104182880 steps=  428 RMS= 0.99146E-03 Markov E=    -406.9358212     t=   228830.3
Qu      58395 E=     -402.5104085718 steps=  452 RMS= 0.95146E-03 Markov E=    -406.9358212     t=   228831.6
Qu      58396 E=     -406.9357770187 steps=  348 RMS= 0.95833E-03 Markov E=    -406.9358212     t=   228832.5
Qu      58397 E=     -402.6156426194 steps=  466 RMS= 0.97053E-03 Markov E=    -406.9357770     t=   228833.8
Qu      58398 E=     -405.9039439575 steps=  387 RMS= 0.76955E-03 Markov E=    -406.9357770     t=   228834.9
Qu      58399 E=     -388.5962461386 steps=  772 RMS= 0.97484E-03 Markov E=    -405.9039440     t=   228837.6
Qu      58400 E=     -405.9039365532 steps=  610 RMS= 0.98054E-03 Markov E=    -405.9039440     t=   228839.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      58401 E=     -388.3854867871 steps=  503 RMS= 0.90017E-03 Markov E=    -405.9039366     t=   228841.2
Qu      58402 E=     -384.0127994829 steps=  832 RMS= 0.91263E-03 Markov E=    -405.9039366     t=   228844.1
Qu      58403 E=     -402.9180481679 steps= 1125 RMS= 0.91813E-03 Markov E=    -405.9039366     t=   228848.2
Qu      58404 E=     -396.1991686712 steps=  656 RMS= 0.98509E-03 Markov E=    -405.9039366     t=   228850.4
Qu      58405 E=     -397.8925984654 steps=  674 RMS= 0.91395E-03 Markov E=    -405.9039366     t=   228852.7
Qu      58406 E=     -405.9039256211 steps=  399 RMS= 0.98875E-03 Markov E=    -405.9039366     t=   228853.8
Qu      58407 E=     -405.9039280482 steps=  412 RMS= 0.94334E-03 Markov E=    -405.9039256     t=   228855.0
Qu      58408 E=     -402.9147626549 steps=  539 RMS= 0.86970E-03 Markov E=    -405.9039280     t=   228856.7
Qu      58409 E=     -405.9039253796 steps=  346 RMS= 0.89902E-03 Markov E=    -405.9039280     t=   228857.6
Qu      58410 E=     -405.9039301214 steps=  408 RMS= 0.99819E-03 Markov E=    -405.9039254     t=   228858.7
Qu      58411 E=     -382.5181248291 steps=  741 RMS= 0.93482E-03 Markov E=    -405.9039301     t=   228861.2
Qu      58412 E=     -402.9147569726 steps=  476 RMS= 0.98932E-03 Markov E=    -405.9039301     t=   228862.6
Qu      58413 E=     -379.7310060374 steps=  830 RMS= 0.99737E-03 Markov E=    -405.9039301     t=   228865.5
Qu      58414 E=     -405.9039414850 steps=  349 RMS= 0.75692E-03 Markov E=    -405.9039301     t=   228866.5
Qu      58415 E=     -405.9039415853 steps=  455 RMS= 0.98160E-03 Markov E=    -405.9039415     t=   228867.8
Qu      58416 E=     -402.9147729167 steps=  975 RMS= 0.84430E-03 Markov E=    -405.9039416     t=   228871.4
Qu      58417 E=     -392.1247889105 steps=  761 RMS= 0.92036E-03 Markov E=    -405.9039416     t=   228874.1
Qu      58418 E=     -405.6159251621 steps=  633 RMS= 0.92278E-03 Markov E=    -405.9039416     t=   228876.2
Qu      58419 E=     -396.9672035033 steps=  442 RMS= 0.98345E-03 Markov E=    -405.6159252     t=   228877.4
Qu      58420 E=     -405.6158612197 steps=  361 RMS= 0.97015E-03 Markov E=    -405.6159252     t=   228878.4
Qu      58421 E=     -386.2942867201 steps=  779 RMS= 0.69950E-03 Markov E=    -405.6158612     t=   228881.1
Qu      58422 E=     -405.9039396084 steps=  380 RMS= 0.95501E-03 Markov E=    -405.6158612     t=   228882.1
Qu      58423 E=     -402.9167447160 steps=  547 RMS= 0.92078E-03 Markov E=    -405.9039396     t=   228883.8
Qu      58424 E=     -392.9375001513 steps=  515 RMS= 0.89245E-03 Markov E=    -405.9039396     t=   228885.4
Qu      58425 E=     1200.2092229689 steps= 1158 RMS= 0.74684E-03 Markov E=    -405.9039396     t=   228889.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58426  did not converge
Qu      58426 E=   407371.2984664017 steps= 6993 RMS= 0.80966E-02 Markov E=    -405.9039396     t=   228921.0
Qu      58427 E=     -399.5774954943 steps=  323 RMS= 0.96383E-03 Markov E=    -405.9039396     t=   228921.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58428  did not converge
Qu      58428 E=   407366.7405124123 steps= 6521 RMS= 0.40213E-02 Markov E=    -405.9039396     t=   228951.2
Qu      58429 E=     -394.7810180281 steps=  836 RMS= 0.75075E-03 Markov E=    -405.9039396     t=   228954.2
Qu      58430 E=     -405.9039631152 steps=  394 RMS= 0.84314E-03 Markov E=    -405.9039396     t=   228955.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58431  did not converge
Qu      58431 E=   557880.0932841266 steps= 7443 RMS= 0.10741E-01 Markov E=    -405.9039631     t=   228988.5
Qu      58432 E=     -405.9039233085 steps=  349 RMS= 0.99468E-03 Markov E=    -405.9039631     t=   228989.4
Qu      58433 E=     -402.9147494455 steps=  484 RMS= 0.84034E-03 Markov E=    -405.9039233     t=   228990.9
Qu      58434 E=     -402.9315121760 steps=  438 RMS= 0.89843E-03 Markov E=    -405.9039233     t=   228992.1
Qu      58435 E=     -381.9024600091 steps=  714 RMS= 0.89314E-03 Markov E=    -402.9315122     t=   228994.5
Qu      58436 E=     -378.8787961212 steps= 1051 RMS= 0.88048E-03 Markov E=    -402.9315122     t=   228998.3
Qu      58437 E=     -402.9147506626 steps=  363 RMS= 0.79638E-03 Markov E=    -402.9315122     t=   228999.3
Qu      58438 E=     3273.4877520583 steps=  767 RMS= 0.80419E-03 Markov E=    -402.9147507     t=   229001.9
Qu      58439 E=     -398.9783503915 steps=  936 RMS= 0.68477E-03 Markov E=    -402.9147507     t=   229005.3
Qu      58440 E=     -402.9147455067 steps=  387 RMS= 0.99512E-03 Markov E=    -398.9783504     t=   229006.4
Qu      58441 E=     -402.9147569056 steps=  422 RMS= 0.89314E-03 Markov E=    -402.9147455     t=   229007.6
Qu      58442 E=     -402.9192404292 steps=  746 RMS= 0.95484E-03 Markov E=    -402.9147569     t=   229010.1
Qu      58443 E=     -383.5566824368 steps=  764 RMS= 0.90353E-03 Markov E=    -402.9192404     t=   229012.7
Qu      58444 E=     -402.9179731806 steps=  446 RMS= 0.92950E-03 Markov E=    -402.9192404     t=   229014.0
Qu      58445 E=     -402.9180204274 steps=  441 RMS= 0.88163E-03 Markov E=    -402.9179732     t=   229015.3
Qu      58446 E=     -402.9179927687 steps=  335 RMS= 0.86913E-03 Markov E=    -402.9180204     t=   229016.2
Qu      58447 E=     -402.9147565434 steps=  568 RMS= 0.98855E-03 Markov E=    -402.9179928     t=   229018.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58448  did not converge
Qu      58448 E=   557875.1978410796 steps= 6966 RMS= 0.90771E-02 Markov E=    -402.9147565     t=   229049.4
Qu      58449 E=     -398.4422192003 steps=  781 RMS= 0.97572E-03 Markov E=    -402.9147565     t=   229052.1
Qu      58450 E=     -402.9146682285 steps=  334 RMS= 0.94711E-03 Markov E=    -402.9147565     t=   229053.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      58451 E=     -392.5159666845 steps=  428 RMS= 0.84220E-03 Markov E=    -402.9146682     t=   229054.2
Qu      58452 E=     -402.9147033639 steps=  549 RMS= 0.97042E-03 Markov E=    -402.9146682     t=   229055.9
Qu      58453 E=     -402.9153235669 steps=  787 RMS= 0.87995E-03 Markov E=    -402.9147034     t=   229058.7
Qu      58454 E=     -402.9179153029 steps=  482 RMS= 0.88427E-03 Markov E=    -402.9153236     t=   229060.1
Qu      58455 E=     -396.8555481460 steps=  539 RMS= 0.87290E-03 Markov E=    -402.9179153     t=   229061.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58456  did not converge
Qu      58456 E=     2024.4158439424 steps=   90 RMS=  55.224     Markov E=    -402.9179153     t=   229062.6
TRP  11 in SEG  1 has failed the amide bond check with angle60.040 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      58457 E=     -393.6785826244 steps=  708 RMS= 0.76790E-03 Markov E=    -402.9179153     t=   229065.0
Qu      58458 E=     -402.9185140715 steps=  601 RMS= 0.96482E-03 Markov E=    -402.9179153     t=   229067.0
Qu      58459 E=     -402.9389360559 steps=  758 RMS= 0.88497E-03 Markov E=    -402.9185141     t=   229069.6
Qu      58460 E=     -382.1697172456 steps=  772 RMS= 0.70919E-03 Markov E=    -402.9389361     t=   229072.3
Qu      58461 E=     -402.9147523098 steps=  403 RMS= 0.79173E-03 Markov E=    -402.9389361     t=   229073.4
Qu      58462 E=     -393.9058986408 steps=  685 RMS= 0.82246E-03 Markov E=    -402.9147523     t=   229075.8
Qu      58463 E=     -398.3741865258 steps=  465 RMS= 0.81359E-03 Markov E=    -402.9147523     t=   229077.1
Qu      58464 E=     -400.6626802522 steps=  432 RMS= 0.87330E-03 Markov E=    -402.9147523     t=   229078.4
Qu      58465 E=     -402.9147467603 steps=  383 RMS= 0.97152E-03 Markov E=    -402.9147523     t=   229079.4
Qu      58466 E=     -402.9147686625 steps=  601 RMS= 0.89105E-03 Markov E=    -402.9147468     t=   229081.4
Qu      58467 E=     -402.9148956548 steps=  700 RMS= 0.72665E-03 Markov E=    -402.9147687     t=   229083.8
Qu      58468 E=     -402.9147706977 steps=  742 RMS= 0.65409E-03 Markov E=    -402.9148957     t=   229086.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58469  did not converge
Qu      58469 E=   418582.6234341129 steps= 7395 RMS= 0.21146E-01 Markov E=    -402.9147707     t=   229119.9
Qu      58470 E=     -389.5277141076 steps=  780 RMS= 0.89903E-03 Markov E=    -402.9147707     t=   229122.6
Qu      58471 E=     -402.9147656179 steps=  507 RMS= 0.83979E-03 Markov E=    -402.9147707     t=   229124.1
Qu      58472 E=     -396.0012140983 steps=  700 RMS= 0.85173E-03 Markov E=    -402.9147656     t=   229126.5
Qu      58473 E=     -390.3265803418 steps=  715 RMS= 0.86754E-03 Markov E=    -402.9147656     t=   229129.0
Qu      58474 E=     -402.9147549167 steps=  592 RMS= 0.88326E-03 Markov E=    -402.9147656     t=   229131.0
Qu      58475 E=     -402.9147350991 steps=  552 RMS= 0.86219E-03 Markov E=    -402.9147549     t=   229132.7
Qu      58476 E=     -402.9147591680 steps=  598 RMS= 0.82368E-03 Markov E=    -402.9147351     t=   229134.7
Qu      58477 E=     -402.9147358569 steps=  405 RMS= 0.97843E-03 Markov E=    -402.9147592     t=   229135.8
Qu      58478 E=     -402.9147448379 steps=  414 RMS= 0.73733E-03 Markov E=    -402.9147359     t=   229136.9
Qu      58479 E=     -402.9206980501 steps=  711 RMS= 0.89009E-03 Markov E=    -402.9147448     t=   229139.3
Qu      58480 E=     -402.9180011850 steps=  385 RMS= 0.98916E-03 Markov E=    -402.9206981     t=   229140.4
Qu      58481 E=     -398.8394805792 steps=  396 RMS= 0.82107E-03 Markov E=    -402.9180012     t=   229141.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58482  did not converge
Qu      58482 E=  1644844.4206146770 steps= 8049 RMS= 0.14053E-01 Markov E=    -402.9180012     t=   229177.7
Qu      58483 E=     -402.9179646446 steps=  689 RMS= 0.79930E-03 Markov E=    -402.9180012     t=   229180.0
Qu      58484 E=     -369.4428039543 steps=  860 RMS= 0.82822E-03 Markov E=    -402.9179646     t=   229183.1
Qu      58485 E=     -402.9179950271 steps=  448 RMS= 0.97128E-03 Markov E=    -402.9179646     t=   229184.4
Qu      58486 E=     -402.9179847686 steps=  468 RMS= 0.82007E-03 Markov E=    -402.9179950     t=   229185.8
Qu      58487 E=     -402.9180417308 steps=  457 RMS= 0.87848E-03 Markov E=    -402.9179848     t=   229187.1
Qu      58488 E=     -405.1035237284 steps=  422 RMS= 0.98708E-03 Markov E=    -402.9180417     t=   229188.3
Qu      58489 E=     -401.1640090469 steps=  462 RMS= 0.96201E-03 Markov E=    -405.1035237     t=   229189.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58490  did not converge
Qu      58490 E=   407372.9543065171 steps= 7684 RMS= 0.92306E-02 Markov E=    -405.1035237     t=   229224.3
Qu      58491 E=     -397.2363882752 steps=  548 RMS= 0.84248E-03 Markov E=    -405.1035237     t=   229225.9
Qu      58492 E=     -397.2364381927 steps=  507 RMS= 0.99266E-03 Markov E=    -405.1035237     t=   229227.5
Qu      58493 E=     -402.3682054788 steps=  744 RMS= 0.75566E-03 Markov E=    -405.1035237     t=   229230.1
Qu      58494 E=     -384.8755629411 steps=  662 RMS= 0.68229E-03 Markov E=    -405.1035237     t=   229232.3
Qu      58495 E=     -383.3137099028 steps=  658 RMS= 0.92125E-03 Markov E=    -405.1035237     t=   229234.4
Qu      58496 E=     -397.2364355605 steps=  503 RMS= 0.96424E-03 Markov E=    -405.1035237     t=   229235.9
Qu      58497 E=     3311.4295404784 steps=  894 RMS= 0.68053E-03 Markov E=    -405.1035237     t=   229239.1
Qu      58498 E=     -397.2364285937 steps=  801 RMS= 0.74970E-03 Markov E=    -405.1035237     t=   229241.9
Qu      58499 E=     -401.1666516455 steps=  653 RMS= 0.89063E-03 Markov E=    -405.1035237     t=   229244.1
Qu      58500 E=     -405.1035083291 steps=  337 RMS= 0.82718E-03 Markov E=    -405.1035237     t=   229245.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      58501 E=     -401.1638110550 steps=  635 RMS= 0.61334E-03 Markov E=    -405.1035083     t=   229247.2
Qu      58502 E=     -393.1068695123 steps=  611 RMS= 0.78326E-03 Markov E=    -405.1035083     t=   229249.2
Qu      58503 E=     -397.2364400891 steps=  499 RMS= 0.94259E-03 Markov E=    -405.1035083     t=   229250.7
Qu      58504 E=     -386.8764718718 steps=  560 RMS= 0.93453E-03 Markov E=    -405.1035083     t=   229252.5
Qu      58505 E=     -388.9537420535 steps=  470 RMS= 0.98464E-03 Markov E=    -405.1035083     t=   229253.8
Qu      58506 E=     -389.2885291210 steps= 1235 RMS= 0.99125E-03 Markov E=    -405.1035083     t=   229258.4
Qu      58507 E=     -401.0082036125 steps=  524 RMS= 0.93104E-03 Markov E=    -405.1035083     t=   229260.0
Qu      58508 E=     -401.1640182782 steps=  486 RMS= 0.85732E-03 Markov E=    -405.1035083     t=   229261.5
Qu      58509 E=     -405.1035283612 steps=  315 RMS= 0.96916E-03 Markov E=    -405.1035083     t=   229262.3
Qu      58510 E=     -401.1640107513 steps=  481 RMS= 0.94471E-03 Markov E=    -405.1035284     t=   229263.7
Qu      58511 E=     -404.4279272551 steps=  385 RMS= 0.90357E-03 Markov E=    -405.1035284     t=   229264.8
Qu      58512 E=     -400.1413506115 steps=  422 RMS= 0.97778E-03 Markov E=    -404.4279273     t=   229265.9
Qu      58513 E=     -397.2365426897 steps=  657 RMS= 0.98447E-03 Markov E=    -404.4279273     t=   229268.1
Qu      58514 E=     -405.1035306694 steps=  538 RMS= 0.94943E-03 Markov E=    -404.4279273     t=   229269.8
Qu      58515 E=     -386.1908568357 steps=  670 RMS= 0.96935E-03 Markov E=    -405.1035307     t=   229272.1
Qu      58516 E=     -396.8760311634 steps=  713 RMS= 0.91765E-03 Markov E=    -405.1035307     t=   229274.4
WARNING - Quench   58517  did not converge
Qu      58517 E=   971911.8001581560 steps=10000 RMS= 0.89182E-01 Markov E=    -405.1035307     t=   229318.9
Qu      58518 E=     -380.6726720409 steps=  828 RMS= 0.94382E-03 Markov E=    -405.1035307     t=   229321.8
Qu      58519 E=     -396.9971517834 steps=  808 RMS= 0.54524E-03 Markov E=    -405.1035307     t=   229324.6
Qu      58520 E=     -405.1035163106 steps=  348 RMS= 0.93109E-03 Markov E=    -405.1035307     t=   229325.5
Qu      58521 E=     -396.1699755201 steps=  489 RMS= 0.92815E-03 Markov E=    -405.1035163     t=   229327.0
Qu      58522 E=     -405.1035470403 steps=  409 RMS= 0.91839E-03 Markov E=    -405.1035163     t=   229328.1
Qu      58523 E=     -384.4165535173 steps=  973 RMS= 0.83193E-03 Markov E=    -405.1035470     t=   229331.6
Qu      58524 E=     -390.2912001827 steps=  868 RMS= 0.99322E-03 Markov E=    -405.1035470     t=   229334.7
Qu      58525 E=     -397.2365062346 steps=  628 RMS= 0.84550E-03 Markov E=    -405.1035470     t=   229336.7
Qu      58526 E=     -381.6864653614 steps=  866 RMS= 0.71681E-03 Markov E=    -405.1035470     t=   229339.8
Qu      58527 E=     -401.1640197926 steps=  526 RMS= 0.73480E-03 Markov E=    -405.1035470     t=   229341.4
Qu      58528 E=     -389.9939590090 steps=  605 RMS= 0.95580E-03 Markov E=    -405.1035470     t=   229343.4
Qu      58529 E=     -386.7597957588 steps= 1228 RMS= 0.84977E-03 Markov E=    -405.1035470     t=   229347.8
Qu      58530 E=     -405.1035411605 steps=  456 RMS= 0.85223E-03 Markov E=    -405.1035470     t=   229349.1
Qu      58531 E=     -391.7454687305 steps=  825 RMS= 0.59677E-03 Markov E=    -405.1035412     t=   229352.0
Qu      58532 E=     -396.1699667500 steps=  603 RMS= 0.86665E-03 Markov E=    -405.1035412     t=   229353.9
Qu      58533 E=     -390.8776447667 steps=  711 RMS= 0.80095E-03 Markov E=    -405.1035412     t=   229356.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58534  did not converge
Qu      58534 E=   407371.6620857001 steps= 5358 RMS= 0.64465E-02 Markov E=    -405.1035412     t=   229380.2
Qu      58535 E=     -396.1699779786 steps=  503 RMS= 0.94684E-03 Markov E=    -405.1035412     t=   229381.7
Qu      58536 E=     -392.7309548122 steps=  512 RMS= 0.95326E-03 Markov E=    -405.1035412     t=   229383.2
Qu      58537 E=     -390.4742980500 steps=  636 RMS= 0.99680E-03 Markov E=    -405.1035412     t=   229385.3
Qu      58538 E=     -400.7139255233 steps=  556 RMS= 0.81739E-03 Markov E=    -405.1035412     t=   229387.1
Qu      58539 E=     -392.7818061673 steps=  706 RMS= 0.99048E-03 Markov E=    -405.1035412     t=   229389.5
Qu      58540 E=     -387.4659584747 steps=  517 RMS= 0.89740E-03 Markov E=    -405.1035412     t=   229391.1
Qu      58541 E=     -385.4929284472 steps=  762 RMS= 0.88427E-03 Markov E=    -405.1035412     t=   229393.8
Qu      58542 E=     -382.9943067688 steps=  742 RMS= 0.96459E-03 Markov E=    -405.1035412     t=   229396.3
Qu      58543 E=     -398.0769397781 steps=  802 RMS= 0.80329E-03 Markov E=    -405.1035412     t=   229399.1
Qu      58544 E=     -401.1912443924 steps=  562 RMS= 0.99965E-03 Markov E=    -405.1035412     t=   229400.8
Qu      58545 E=     -405.1035255143 steps=  300 RMS= 0.90581E-03 Markov E=    -405.1035412     t=   229401.6
Qu      58546 E=     -397.2584432642 steps=  922 RMS= 0.95887E-03 Markov E=    -405.1035255     t=   229404.9
Qu      58547 E=     -405.1035401597 steps=  374 RMS= 0.80196E-03 Markov E=    -405.1035255     t=   229405.9
Qu      58548 E=     -376.3300007316 steps=  962 RMS= 0.78056E-03 Markov E=    -405.1035402     t=   229409.5
Qu      58549 E=     -401.1639790762 steps=  447 RMS= 0.87606E-03 Markov E=    -405.1035402     t=   229410.8
Qu      58550 E=     -394.9203292921 steps=  761 RMS= 0.85207E-03 Markov E=    -405.1035402     t=   229413.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      58551 E=     -387.6918259274 steps=  478 RMS= 0.90969E-03 Markov E=    -405.1035402     t=   229414.8
Qu      58552 E=     -397.2364363443 steps=  570 RMS= 0.70246E-03 Markov E=    -405.1035402     t=   229416.7
Qu      58553 E=     -405.1035145176 steps=  399 RMS= 0.88032E-03 Markov E=    -405.1035402     t=   229417.8
Qu      58554 E=     -395.6378437143 steps=  470 RMS= 0.90006E-03 Markov E=    -405.1035145     t=   229419.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58555  did not converge
Qu      58555 E=   159513.4040947440 steps= 5090 RMS= 0.23736E-02 Markov E=    -405.1035145     t=   229441.5
Qu      58556 E=     -405.1035403830 steps=  340 RMS= 0.95951E-03 Markov E=    -405.1035145     t=   229442.4
Qu      58557 E=     -388.2727493666 steps=  698 RMS= 0.92977E-03 Markov E=    -405.1035404     t=   229444.7
Qu      58558 E=     3323.1216989102 steps= 1014 RMS= 0.74399E-03 Markov E=    -405.1035404     t=   229448.5
Qu      58559 E=     2136.2330173286 steps=  846 RMS= 0.84062E-03 Markov E=    -405.1035404     t=   229451.5
Qu      58560 E=     -389.8462338953 steps=  429 RMS= 0.97074E-03 Markov E=    -405.1035404     t=   229452.7
Qu      58561 E=     -393.7505897836 steps=  699 RMS= 0.89125E-03 Markov E=    -405.1035404     t=   229455.0
Qu      58562 E=     -405.1035412521 steps=  465 RMS= 0.80108E-03 Markov E=    -405.1035404     t=   229456.4
Qu      58563 E=     -397.2363353912 steps=  472 RMS= 0.86339E-03 Markov E=    -405.1035413     t=   229457.7
Qu      58564 E=     -373.5618456403 steps=  675 RMS= 0.72555E-03 Markov E=    -405.1035413     t=   229460.0
Qu      58565 E=     -396.8211080341 steps=  728 RMS= 0.99898E-03 Markov E=    -405.1035413     t=   229462.4
Qu      58566 E=     -401.1640052600 steps=  428 RMS= 0.89077E-03 Markov E=    -405.1035413     t=   229463.6
Qu      58567 E=     -393.7953889691 steps=  791 RMS= 0.86788E-03 Markov E=    -405.1035413     t=   229466.4
Qu      58568 E=     -392.6408432074 steps=  616 RMS= 0.95064E-03 Markov E=    -405.1035413     t=   229468.4
Qu      58569 E=     -401.1640089281 steps=  453 RMS= 0.94653E-03 Markov E=    -405.1035413     t=   229469.7
Qu      58570 E=     -390.8713128471 steps=  762 RMS= 0.80695E-03 Markov E=    -405.1035413     t=   229472.4
Qu      58571 E=     -390.3405485203 steps=  682 RMS= 0.92355E-03 Markov E=    -405.1035413     t=   229474.6
Qu      58572 E=     -396.1699436967 steps=  734 RMS= 0.88664E-03 Markov E=    -405.1035413     t=   229477.2
Qu      58573 E=     -402.3682120307 steps=  508 RMS= 0.98757E-03 Markov E=    -405.1035413     t=   229478.7
Qu      58574 E=     -393.9059947628 steps= 1374 RMS= 0.91804E-03 Markov E=    -405.1035413     t=   229484.0
Qu      58575 E=     2947.5926570641 steps=  750 RMS= 0.89397E-03 Markov E=    -405.1035413     t=   229486.5
Qu      58576 E=     -400.7139109991 steps=  544 RMS= 0.90489E-03 Markov E=    -405.1035413     t=   229488.3
Qu      58577 E=     -391.0736616173 steps=  625 RMS= 0.94556E-03 Markov E=    -405.1035413     t=   229490.3
Qu      58578 E=     -401.1639865345 steps=  560 RMS= 0.91823E-03 Markov E=    -405.1035413     t=   229492.1
Qu      58579 E=     -387.2687336298 steps=  641 RMS= 0.91793E-03 Markov E=    -405.1035413     t=   229494.2
Qu      58580 E=     -394.7637956389 steps=  579 RMS= 0.73675E-03 Markov E=    -405.1035413     t=   229496.1
Qu      58581 E=     -406.5922465291 steps=  401 RMS= 0.89255E-03 Markov E=    -405.1035413     t=   229497.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58582  did not converge
Qu      58582 E=   971913.8937502353 steps= 9293 RMS= 0.39322E-01 Markov E=    -406.5922465     t=   229538.7
Qu      58583 E=     -405.1035049752 steps=  404 RMS= 0.99424E-03 Markov E=    -406.5922465     t=   229539.8
Qu      58584 E=     -404.0969222028 steps=  827 RMS= 0.88559E-03 Markov E=    -406.5922465     t=   229542.8
Qu      58585 E=     -388.2317292568 steps=  508 RMS= 0.98863E-03 Markov E=    -406.5922465     t=   229544.4
Qu      58586 E=     -402.9179211594 steps=  624 RMS= 0.99634E-03 Markov E=    -406.5922465     t=   229546.4
Qu      58587 E=     -381.9442832628 steps=  733 RMS= 0.70044E-03 Markov E=    -402.9179212     t=   229548.9
Qu      58588 E=     -396.8381528756 steps=  912 RMS= 0.90193E-03 Markov E=    -402.9179212     t=   229552.3
Qu      58589 E=     -402.9180123043 steps=  491 RMS= 0.83520E-03 Markov E=    -402.9179212     t=   229553.7
Qu      58590 E=     -390.3352813490 steps=  501 RMS= 0.82508E-03 Markov E=    -402.9180123     t=   229555.3
Qu      58591 E=     -402.9180095404 steps=  484 RMS= 0.77388E-03 Markov E=    -402.9180123     t=   229556.7
Qu      58592 E=     -402.9219796120 steps=  600 RMS= 0.76837E-03 Markov E=    -402.9180095     t=   229558.7
Qu      58593 E=     3310.7231772658 steps=  782 RMS= 0.88861E-03 Markov E=    -402.9219796     t=   229561.4
Qu      58594 E=     -398.7000398696 steps=  731 RMS= 0.93908E-03 Markov E=    -402.9219796     t=   229563.8
Qu      58595 E=     -402.9180260066 steps=  469 RMS= 0.89690E-03 Markov E=    -402.9219796     t=   229565.2
Qu      58596 E=     -402.9370303726 steps=  756 RMS= 0.78517E-03 Markov E=    -402.9180260     t=   229567.8
Qu      58597 E=     -402.9179819665 steps=  861 RMS= 0.81787E-03 Markov E=    -402.9370304     t=   229570.9
Qu      58598 E=     -376.9056008597 steps=  835 RMS= 0.93446E-03 Markov E=    -402.9179820     t=   229573.9
Qu      58599 E=     -402.9180274833 steps=  343 RMS= 0.95655E-03 Markov E=    -402.9179820     t=   229574.8
Qu      58600 E=     -384.4107602733 steps=  772 RMS= 0.99226E-03 Markov E=    -402.9180275     t=   229577.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      58601 E=     -402.9180104442 steps=  537 RMS= 0.85338E-03 Markov E=    -402.9180275     t=   229579.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58602  did not converge
Qu      58602 E=     4615.2180657986 steps=  100 RMS=  15258.     Markov E=    -402.9180104     t=   229580.1
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      58603 E=     -382.6023930309 steps=  833 RMS= 0.87872E-03 Markov E=    -402.9180104     t=   229583.0
Qu      58604 E=     -399.8117068226 steps=  586 RMS= 0.96260E-03 Markov E=    -402.9180104     t=   229584.9
Qu      58605 E=     2104.9191019418 steps=  876 RMS= 0.76760E-03 Markov E=    -402.9180104     t=   229588.0
Qu      58606 E=     -398.9763212575 steps=  592 RMS= 0.71644E-03 Markov E=    -402.9180104     t=   229590.0
Qu      58607 E=     -402.9180347669 steps=  519 RMS= 0.74361E-03 Markov E=    -402.9180104     t=   229591.6
Qu      58608 E=     -406.5922647572 steps=  707 RMS= 0.75167E-03 Markov E=    -402.9180348     t=   229594.0
Qu      58609 E=     -402.9359625750 steps=  435 RMS= 0.98352E-03 Markov E=    -406.5922648     t=   229595.3
Qu      58610 E=     -406.5922598873 steps=  517 RMS= 0.89972E-03 Markov E=    -406.5922648     t=   229596.9
Qu      58611 E=     -383.0260512287 steps=  755 RMS= 0.88993E-03 Markov E=    -406.5922599     t=   229599.5
Qu      58612 E=     -402.9180130618 steps=  864 RMS= 0.99012E-03 Markov E=    -406.5922599     t=   229602.7
Qu      58613 E=     -389.5329083116 steps=  834 RMS= 0.84452E-03 Markov E=    -406.5922599     t=   229605.7
Qu      58614 E=     -406.5922049838 steps=  340 RMS= 0.98165E-03 Markov E=    -406.5922599     t=   229606.5
Qu      58615 E=     -398.4587354797 steps=  699 RMS= 0.75009E-03 Markov E=    -406.5922050     t=   229608.9
Qu      58616 E=     -377.9860656115 steps=  624 RMS= 0.95531E-03 Markov E=    -406.5922050     t=   229610.9
Qu      58617 E=     -383.0569069379 steps=  921 RMS= 0.89578E-03 Markov E=    -406.5922050     t=   229614.3
Qu      58618 E=     -402.9180350640 steps=  476 RMS= 0.98474E-03 Markov E=    -406.5922050     t=   229615.7
Qu      58619 E=     -398.8411489920 steps=  751 RMS= 0.66892E-03 Markov E=    -406.5922050     t=   229618.3
Qu      58620 E=     -392.2755230001 steps=  782 RMS= 0.73147E-03 Markov E=    -406.5922050     t=   229621.0
Qu      58621 E=     -406.5922610015 steps=  357 RMS= 0.87571E-03 Markov E=    -406.5922050     t=   229622.0
Qu      58622 E=     -394.8991471048 steps=  595 RMS= 0.91071E-03 Markov E=    -406.5922610     t=   229623.9
Qu      58623 E=     -393.2889641558 steps=  477 RMS= 0.96536E-03 Markov E=    -406.5922610     t=   229625.3
Qu      58624 E=     -406.5922569645 steps=  386 RMS= 0.99486E-03 Markov E=    -406.5922610     t=   229626.4
Qu      58625 E=     -401.8653895269 steps=  897 RMS= 0.90810E-03 Markov E=    -406.5922570     t=   229629.5
Qu      58626 E=     -406.2465513741 steps=  423 RMS= 0.94958E-03 Markov E=    -406.5922570     t=   229630.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58627  did not converge
Qu      58627 E=   401912.4068417423 steps= 4993 RMS= 0.34229E-02 Markov E=    -406.2465514     t=   229653.2
Qu      58628 E=     -402.4534818507 steps=  491 RMS= 0.76672E-03 Markov E=    -406.2465514     t=   229654.7
Qu      58629 E=     -399.0833340552 steps=  438 RMS= 0.77079E-03 Markov E=    -406.2465514     t=   229656.0
Qu      58630 E=     -389.0920785799 steps=  450 RMS= 0.97715E-03 Markov E=    -406.2465514     t=   229657.3
Qu      58631 E=     -394.4547288959 steps=  603 RMS= 0.90992E-03 Markov E=    -406.2465514     t=   229659.3
Qu      58632 E=     -397.3203238185 steps=  519 RMS= 0.89472E-03 Markov E=    -406.2465514     t=   229660.9
Qu      58633 E=     -394.6068099294 steps=  428 RMS= 0.96051E-03 Markov E=    -406.2465514     t=   229662.1
Qu      58634 E=     -387.3215538429 steps=  673 RMS= 0.97008E-03 Markov E=    -406.2465514     t=   229664.3
Qu      58635 E=     -396.1404270976 steps=  528 RMS= 0.97719E-03 Markov E=    -406.2465514     t=   229665.9
Qu      58636 E=     -406.2465497590 steps=  429 RMS= 0.98018E-03 Markov E=    -406.2465514     t=   229667.1
Qu      58637 E=     -406.2465475343 steps=  391 RMS= 0.97614E-03 Markov E=    -406.2465498     t=   229668.2
Qu      58638 E=     -394.6067995961 steps=  405 RMS= 0.89577E-03 Markov E=    -406.2465475     t=   229669.4
Qu      58639 E=     -402.4534746877 steps=  540 RMS= 0.87347E-03 Markov E=    -406.2465475     t=   229671.1
Qu      58640 E=     -386.4329242787 steps=  908 RMS= 0.85575E-03 Markov E=    -406.2465475     t=   229674.4
Qu      58641 E=     -397.3188893603 steps=  420 RMS= 0.99072E-03 Markov E=    -406.2465475     t=   229675.5
Qu      58642 E=     -389.9596756852 steps=  504 RMS= 0.90797E-03 Markov E=    -406.2465475     t=   229677.0
Qu      58643 E=     -402.4534555831 steps=  525 RMS= 0.90573E-03 Markov E=    -406.2465475     t=   229678.7
Qu      58644 E=     -403.0780885398 steps=  346 RMS= 0.96070E-03 Markov E=    -406.2465475     t=   229679.6
Qu      58645 E=     -390.1557604721 steps=  438 RMS= 0.88980E-03 Markov E=    -406.2465475     t=   229680.8
Qu      58646 E=     -396.0671618436 steps=  785 RMS= 0.79200E-03 Markov E=    -406.2465475     t=   229683.6
Qu      58647 E=     -394.1149093387 steps=  760 RMS= 0.86659E-03 Markov E=    -406.2465475     t=   229686.2
WARNING - Quench   58648  did not converge
Qu      58648 E=   971908.4615483624 steps=10000 RMS=  2.1645     Markov E=    -406.2465475     t=   229730.7
Qu      58649 E=     -406.2465414392 steps=  373 RMS= 0.70199E-03 Markov E=    -406.2465475     t=   229731.7
Qu      58650 E=     -405.5634947509 steps=  426 RMS= 0.86699E-03 Markov E=    -406.2465414     t=   229732.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      58651 E=     -388.9794773921 steps=  805 RMS= 0.91016E-03 Markov E=    -405.5634948     t=   229735.6
Qu      58652 E=     -396.6741536563 steps=  746 RMS= 0.99163E-03 Markov E=    -405.5634948     t=   229738.3
Qu      58653 E=     -387.5264114587 steps=  600 RMS= 0.93097E-03 Markov E=    -405.5634948     t=   229740.3
Qu      58654 E=     -397.4154165091 steps=  656 RMS= 0.90854E-03 Markov E=    -405.5634948     t=   229742.5
Qu      58655 E=     -401.2851360041 steps=  862 RMS= 0.42454E-03 Markov E=    -405.5634948     t=   229745.6
Qu      58656 E=     -406.5969460770 steps=  524 RMS= 0.87269E-03 Markov E=    -405.5634948     t=   229747.2
Qu      58657 E=     -402.0520671546 steps=  742 RMS= 0.58541E-03 Markov E=    -406.5969461     t=   229749.8
Qu      58658 E=     -406.9551879247 steps=  465 RMS= 0.95212E-03 Markov E=    -406.5969461     t=   229751.1
Qu      58659 E=     -381.8609044250 steps= 1013 RMS= 0.98326E-03 Markov E=    -406.9551879     t=   229754.8
Qu      58660 E=     -404.7812308708 steps=  382 RMS= 0.94461E-03 Markov E=    -406.9551879     t=   229755.8
Qu      58661 E=     -394.6980102106 steps=  360 RMS= 0.94396E-03 Markov E=    -406.9551879     t=   229756.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58662  did not converge
Qu      58662 E=     -406.9483531799 steps=  994 RMS= 0.42356E-01 Markov E=    -406.9551879     t=   229760.6
Qu      58663 E=     -391.0575254896 steps=  790 RMS= 0.89905E-03 Markov E=    -406.9483532     t=   229763.3
Qu      58664 E=     -406.9551743911 steps=  482 RMS= 0.93728E-03 Markov E=    -406.9483532     t=   229764.7
Qu      58665 E=     -406.9551432167 steps=  327 RMS= 0.70334E-03 Markov E=    -406.9551744     t=   229765.6
Qu      58666 E=     -397.4240924487 steps=  453 RMS= 0.99561E-03 Markov E=    -406.9551432     t=   229766.9
Qu      58667 E=     -394.6122396446 steps=  449 RMS= 0.98007E-03 Markov E=    -406.9551432     t=   229768.2
Qu      58668 E=     -406.9551427620 steps=  482 RMS= 0.90291E-03 Markov E=    -406.9551432     t=   229769.7
Qu      58669 E=     -402.1559797781 steps=  420 RMS= 0.91191E-03 Markov E=    -406.9551428     t=   229770.8
Qu      58670 E=     -394.9394363077 steps=  752 RMS= 0.93591E-03 Markov E=    -406.9551428     t=   229773.4
Qu      58671 E=     -388.7990703934 steps= 1013 RMS= 0.77484E-03 Markov E=    -406.9551428     t=   229777.2
Qu      58672 E=     -406.9551657352 steps=  370 RMS= 0.82173E-03 Markov E=    -406.9551428     t=   229778.2
Qu      58673 E=     -406.9551702318 steps=  349 RMS= 0.90738E-03 Markov E=    -406.9551657     t=   229779.1
Qu      58674 E=     -402.1560003851 steps=  491 RMS= 0.93664E-03 Markov E=    -406.9551702     t=   229780.6
Qu      58675 E=     -398.7072045244 steps=  429 RMS= 0.98008E-03 Markov E=    -406.9551702     t=   229781.8
Qu      58676 E=     -406.9550645135 steps=  690 RMS= 0.87726E-03 Markov E=    -406.9551702     t=   229784.2
Qu      58677 E=     -406.9551682152 steps=  349 RMS= 0.94905E-03 Markov E=    -406.9550645     t=   229785.1
Qu      58678 E=     -397.6848711679 steps=  460 RMS= 0.87904E-03 Markov E=    -406.9551682     t=   229786.5
Qu      58679 E=     -394.6122394322 steps=  482 RMS= 0.98014E-03 Markov E=    -406.9551682     t=   229788.0
Qu      58680 E=     -406.9552020563 steps=  500 RMS= 0.44583E-03 Markov E=    -406.9551682     t=   229789.5
Qu      58681 E=     -402.1560086161 steps=  455 RMS= 0.90159E-03 Markov E=    -406.9552021     t=   229790.8
Qu      58682 E=     -406.9551589887 steps=  471 RMS= 0.89147E-03 Markov E=    -406.9552021     t=   229792.2
Qu      58683 E=     -402.1559964341 steps=  452 RMS= 0.79906E-03 Markov E=    -406.9551590     t=   229793.6
Qu      58684 E=     -389.9017581301 steps=  719 RMS= 0.89556E-03 Markov E=    -406.9551590     t=   229796.1
Qu      58685 E=     -375.3467109240 steps=  939 RMS= 0.80619E-03 Markov E=    -406.9551590     t=   229799.5
Qu      58686 E=     2974.0837108826 steps= 1126 RMS= 0.76382E-03 Markov E=    -406.9551590     t=   229803.8
Qu      58687 E=     -406.5966534438 steps=  795 RMS= 0.91169E-03 Markov E=    -406.9551590     t=   229806.7
Qu      58688 E=     -383.7665203662 steps= 1372 RMS= 0.97209E-03 Markov E=    -406.5966534     t=   229811.8
Qu      58689 E=     -383.4714527277 steps= 1316 RMS= 0.78376E-03 Markov E=    -406.5966534     t=   229816.7
Qu      58690 E=     -402.9696720283 steps=  398 RMS= 0.67898E-03 Markov E=    -406.5966534     t=   229817.8
Qu      58691 E=     -406.5968324278 steps=  686 RMS= 0.73297E-03 Markov E=    -406.5966534     t=   229820.1
Qu      58692 E=     -406.5969335380 steps=  375 RMS= 0.85331E-03 Markov E=    -406.5968324     t=   229821.2
Qu      58693 E=     -405.5633308719 steps=  573 RMS= 0.89308E-03 Markov E=    -406.5969335     t=   229823.0
Qu      58694 E=     -397.0975835775 steps=  746 RMS= 0.89037E-03 Markov E=    -406.5969335     t=   229825.6
Qu      58695 E=     -402.0520281963 steps=  618 RMS= 0.92297E-03 Markov E=    -406.5969335     t=   229827.6
Qu      58696 E=     -400.6519869020 steps=  480 RMS= 0.87208E-03 Markov E=    -406.5969335     t=   229829.1
Qu      58697 E=     -406.5968880405 steps=  418 RMS= 0.94084E-03 Markov E=    -406.5969335     t=   229830.3
Qu      58698 E=     -390.2753628515 steps= 1399 RMS= 0.52027E-03 Markov E=    -406.5968880     t=   229835.7
Qu      58699 E=     -395.5167806206 steps=  374 RMS= 0.93973E-03 Markov E=    -406.5968880     t=   229836.8
Qu      58700 E=     -394.7609313186 steps=  847 RMS= 0.56091E-03 Markov E=    -406.5968880     t=   229839.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      58701 E=     -402.0516931654 steps=  596 RMS= 0.95293E-03 Markov E=    -406.5968880     t=   229841.9
Qu      58702 E=     -378.4148413204 steps=  895 RMS= 0.95383E-03 Markov E=    -406.5968880     t=   229845.2
Qu      58703 E=     -406.5969617974 steps=  520 RMS= 0.88234E-03 Markov E=    -406.5968880     t=   229846.8
Qu      58704 E=     -406.5969480165 steps=  467 RMS= 0.84245E-03 Markov E=    -406.5969618     t=   229848.1
Qu      58705 E=     -406.5969401821 steps=  451 RMS= 0.94274E-03 Markov E=    -406.5969480     t=   229849.4
Qu      58706 E=     -406.5969538875 steps=  578 RMS= 0.64121E-03 Markov E=    -406.5969402     t=   229851.3
Qu      58707 E=     -393.9450223125 steps=  731 RMS= 0.94098E-03 Markov E=    -406.5969539     t=   229853.9
Qu      58708 E=     -406.5967760268 steps=  546 RMS= 0.89945E-03 Markov E=    -406.5969539     t=   229855.6
Qu      58709 E=     -394.1191257790 steps=  896 RMS= 0.87357E-03 Markov E=    -406.5967760     t=   229858.8
Qu      58710 E=     -402.0519943217 steps=  702 RMS= 0.70055E-03 Markov E=    -406.5967760     t=   229861.2
Qu      58711 E=     -394.8905407685 steps=  608 RMS= 0.92152E-03 Markov E=    -406.5967760     t=   229863.2
Qu      58712 E=     -402.0520398868 steps=  402 RMS= 0.93312E-03 Markov E=    -406.5967760     t=   229864.4
Qu      58713 E=     -402.0518276980 steps=  840 RMS= 0.99659E-03 Markov E=    -406.5967760     t=   229867.4
Qu      58714 E=     -406.5969317372 steps=  594 RMS= 0.90403E-03 Markov E=    -406.5967760     t=   229869.3
Qu      58715 E=     -406.5969243789 steps=  671 RMS= 0.97498E-03 Markov E=    -406.5969317     t=   229871.6
Qu      58716 E=     -406.5969237763 steps=  343 RMS= 0.98106E-03 Markov E=    -406.5969244     t=   229872.5
Qu      58717 E=     -406.5968446539 steps=  662 RMS= 0.89728E-03 Markov E=    -406.5969238     t=   229874.8
Qu      58718 E=     -406.5969803001 steps=  795 RMS= 0.67403E-03 Markov E=    -406.5968447     t=   229877.6
Qu      58719 E=     -391.4141234415 steps=  611 RMS= 0.90281E-03 Markov E=    -406.5969803     t=   229879.6
Qu      58720 E=     -402.0520542008 steps=  607 RMS= 0.90345E-03 Markov E=    -406.5969803     t=   229881.6
Qu      58721 E=     -402.0520069910 steps=  324 RMS= 0.75329E-03 Markov E=    -402.0520542     t=   229882.4
Qu      58722 E=     -400.8493704806 steps=  422 RMS= 0.92737E-03 Markov E=    -402.0520070     t=   229883.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58723  did not converge
Qu      58723 E=   557870.5878483821 steps= 6115 RMS= 0.14304E-01 Markov E=    -402.0520070     t=   229911.4
Qu      58724 E=     -385.3361466448 steps=  586 RMS= 0.85155E-03 Markov E=    -402.0520070     t=   229913.3
Qu      58725 E=     -402.0520377720 steps=  397 RMS= 0.93089E-03 Markov E=    -402.0520070     t=   229914.4
Qu      58726 E=     -402.0520224844 steps=  318 RMS= 0.98351E-03 Markov E=    -402.0520378     t=   229915.2
Qu      58727 E=     -402.0520122915 steps=  396 RMS= 0.98407E-03 Markov E=    -402.0520225     t=   229916.3
Qu      58728 E=     -402.0520101001 steps=  348 RMS= 0.91061E-03 Markov E=    -402.0520123     t=   229917.2
Qu      58729 E=     -383.7391471967 steps=  664 RMS= 0.74950E-03 Markov E=    -402.0520101     t=   229919.4
Qu      58730 E=     -402.0520468772 steps=  396 RMS= 0.96876E-03 Markov E=    -402.0520101     t=   229920.5
Qu      58731 E=     -402.0520380446 steps=  352 RMS= 0.90138E-03 Markov E=    -402.0520469     t=   229921.4
Qu      58732 E=     -402.0526884332 steps=  437 RMS= 0.90608E-03 Markov E=    -402.0520380     t=   229922.6
Qu      58733 E=     -398.9763234479 steps=  686 RMS= 0.64621E-03 Markov E=    -402.0526884     t=   229925.0
Qu      58734 E=     -402.0588039401 steps=  559 RMS= 0.95826E-03 Markov E=    -402.0526884     t=   229926.7
Qu      58735 E=     -402.0588123645 steps=  511 RMS= 0.83340E-03 Markov E=    -402.0588039     t=   229928.3
Qu      58736 E=     -394.8905435149 steps=  394 RMS= 0.84894E-03 Markov E=    -402.0588124     t=   229929.4
Qu      58737 E=     -383.8336438058 steps=  897 RMS= 0.75267E-03 Markov E=    -402.0588124     t=   229932.7
Qu      58738 E=     -402.0520565329 steps=  495 RMS= 0.84168E-03 Markov E=    -402.0588124     t=   229934.2
Qu      58739 E=     -406.5969460131 steps=  487 RMS= 0.95304E-03 Markov E=    -402.0520565     t=   229935.6
Qu      58740 E=     -406.5969286330 steps=  364 RMS= 0.87961E-03 Markov E=    -406.5969460     t=   229936.6
Qu      58741 E=     -388.8873420818 steps=  558 RMS= 0.91515E-03 Markov E=    -406.5969286     t=   229938.4
Qu      58742 E=     -406.5969518690 steps=  469 RMS= 0.99121E-03 Markov E=    -406.5969286     t=   229939.8
Qu      58743 E=     -406.5969471339 steps=  409 RMS= 0.78348E-03 Markov E=    -406.5969519     t=   229940.9
Qu      58744 E=     -406.5969320644 steps=  351 RMS= 0.94679E-03 Markov E=    -406.5969471     t=   229941.8
Qu      58745 E=     -406.5969390789 steps=  384 RMS= 0.63469E-03 Markov E=    -406.5969321     t=   229942.9
Qu      58746 E=     -402.0520500948 steps=  436 RMS= 0.85273E-03 Markov E=    -406.5969391     t=   229944.1
Qu      58747 E=     -395.1917708956 steps=  520 RMS= 0.93979E-03 Markov E=    -406.5969391     t=   229945.7
Qu      58748 E=     -392.9634285013 steps=  447 RMS= 0.97361E-03 Markov E=    -406.5969391     t=   229947.0
Qu      58749 E=     -387.7055384893 steps=  818 RMS= 0.91090E-03 Markov E=    -406.5969391     t=   229949.9
Qu      58750 E=     -402.0690866500 steps=  445 RMS= 0.94682E-03 Markov E=    -406.5969391     t=   229951.2
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58751  did not converge
Qu      58751 E=   418586.0996463342 steps= 7286 RMS= 0.59536E-02 Markov E=    -406.5969391     t=   229983.5
Qu      58752 E=     -402.0595550697 steps=  476 RMS= 0.92528E-03 Markov E=    -406.5969391     t=   229984.9
Qu      58753 E=     -402.0792144960 steps=  482 RMS= 0.98485E-03 Markov E=    -406.5969391     t=   229986.3
Qu      58754 E=     -402.1821582752 steps=  829 RMS= 0.91969E-03 Markov E=    -402.0792145     t=   229989.2
Qu      58755 E=     -395.0900137564 steps=  552 RMS= 0.88009E-03 Markov E=    -402.1821583     t=   229991.0
Qu      58756 E=     -396.6397767487 steps=  323 RMS= 0.88169E-03 Markov E=    -402.1821583     t=   229991.8
Qu      58757 E=     -390.8178830667 steps=  683 RMS= 0.79709E-03 Markov E=    -402.1821583     t=   229994.2
Qu      58758 E=     -402.1559915211 steps=  354 RMS= 0.88787E-03 Markov E=    -402.1821583     t=   229995.1
Qu      58759 E=     -402.1560001519 steps=  446 RMS= 0.93300E-03 Markov E=    -402.1559915     t=   229996.4
Qu      58760 E=     -402.1560041717 steps=  480 RMS= 0.93983E-03 Markov E=    -402.1560002     t=   229997.9
Qu      58761 E=     -402.1560389781 steps=  447 RMS= 0.91978E-03 Markov E=    -402.1560042     t=   229999.1
Qu      58762 E=     -406.2465680090 steps=  494 RMS= 0.63558E-03 Markov E=    -402.1560390     t=   230000.7
Qu      58763 E=     -390.8722654228 steps=  882 RMS= 0.98512E-03 Markov E=    -406.2465680     t=   230003.7
Qu      58764 E=     -402.4534757917 steps=  735 RMS= 0.71304E-03 Markov E=    -406.2465680     t=   230006.3
Qu      58765 E=     -392.0834587860 steps=  647 RMS= 0.90933E-03 Markov E=    -406.2465680     t=   230008.4
Qu      58766 E=     -402.4532697911 steps=  650 RMS= 0.98581E-03 Markov E=    -406.2465680     t=   230010.6
Qu      58767 E=     -402.4709182848 steps=  503 RMS= 0.72766E-03 Markov E=    -406.2465680     t=   230012.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58768  did not converge
Qu      58768 E=  1063723.3311279150 steps= 8527 RMS= 0.17436E-01 Markov E=    -406.2465680     t=   230050.4
Qu      58769 E=     -406.2465499966 steps=  336 RMS= 0.95494E-03 Markov E=    -406.2465680     t=   230051.3
Qu      58770 E=     -384.5142971589 steps=  818 RMS= 0.97748E-03 Markov E=    -406.2465500     t=   230054.2
Qu      58771 E=     -402.4534476791 steps=  494 RMS= 0.96232E-03 Markov E=    -406.2465500     t=   230055.7
Qu      58772 E=     -376.5602673288 steps=  508 RMS= 0.96308E-03 Markov E=    -406.2465500     t=   230057.3
Qu      58773 E=     -389.3642050242 steps=  514 RMS= 0.92033E-03 Markov E=    -406.2465500     t=   230058.9
Qu      58774 E=     -399.9922637551 steps=  499 RMS= 0.92155E-03 Markov E=    -406.2465500     t=   230060.4
Qu      58775 E=     -380.5500118428 steps=  978 RMS= 0.71812E-03 Markov E=    -406.2465500     t=   230064.1
Qu      58776 E=     -397.6804860669 steps=  861 RMS= 0.90743E-03 Markov E=    -406.2465500     t=   230067.2
Qu      58777 E=     -394.6068204884 steps=  616 RMS= 0.92610E-03 Markov E=    -406.2465500     t=   230069.3
Qu      58778 E=     -403.5959739710 steps=  436 RMS= 0.92624E-03 Markov E=    -406.2465500     t=   230070.5
Qu      58779 E=     -377.8054493185 steps= 1008 RMS= 0.78142E-03 Markov E=    -406.2465500     t=   230074.2
Qu      58780 E=     -406.2465310232 steps=  308 RMS= 0.90816E-03 Markov E=    -406.2465500     t=   230074.9
Qu      58781 E=     -390.5673245013 steps=  701 RMS= 0.95408E-03 Markov E=    -406.2465310     t=   230077.3
Qu      58782 E=     -402.4534687926 steps=  432 RMS= 0.93126E-03 Markov E=    -406.2465310     t=   230078.5
Qu      58783 E=     -402.4695024541 steps=  509 RMS= 0.89044E-03 Markov E=    -406.2465310     t=   230080.1
Qu      58784 E=     -402.4534656189 steps=  462 RMS= 0.85362E-03 Markov E=    -406.2465310     t=   230081.4
Qu      58785 E=     -381.4054842574 steps=  920 RMS= 0.50115E-03 Markov E=    -406.2465310     t=   230084.8
Qu      58786 E=     -402.4534672643 steps=  599 RMS= 0.97911E-03 Markov E=    -406.2465310     t=   230086.7
WARNING - Quench   58787  did not converge
Qu      58787 E=   968126.4060868161 steps=10000 RMS=  3.5500     Markov E=    -402.4534673     t=   230131.9
Qu      58788 E=     -399.3454768884 steps=  494 RMS= 0.91310E-03 Markov E=    -402.4534673     t=   230133.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58789  did not converge
Qu      58789 E=   407366.8707336194 steps= 5292 RMS= 0.34560E-02 Markov E=    -402.4534673     t=   230163.2
Qu      58790 E=     3335.2941560494 steps=  666 RMS= 0.89837E-03 Markov E=    -402.4534673     t=   230165.8
Qu      58791 E=     -402.4534919273 steps=  573 RMS= 0.96060E-03 Markov E=    -402.4534673     t=   230168.0
Qu      58792 E=     -406.2465403639 steps=  474 RMS= 0.92103E-03 Markov E=    -402.4534919     t=   230169.6
Qu      58793 E=     -402.4534595222 steps=  446 RMS= 0.87651E-03 Markov E=    -406.2465404     t=   230171.1
Qu      58794 E=     -402.4730412451 steps=  691 RMS= 0.85128E-03 Markov E=    -406.2465404     t=   230173.8
Qu      58795 E=     -393.9992975063 steps=  765 RMS= 0.92521E-03 Markov E=    -406.2465404     t=   230176.9
Qu      58796 E=     -402.4663577513 steps=  501 RMS= 0.79773E-03 Markov E=    -406.2465404     t=   230178.7
Qu      58797 E=     -393.0730153717 steps=  801 RMS= 0.92328E-03 Markov E=    -406.2465404     t=   230182.1
Qu      58798 E=     -398.5145887908 steps=  794 RMS= 0.98911E-03 Markov E=    -406.2465404     t=   230185.5
Qu      58799 E=     -388.1373624442 steps=  765 RMS= 0.72085E-03 Markov E=    -406.2465404     t=   230188.6
Qu      58800 E=     -397.0905769116 steps=  544 RMS= 0.93554E-03 Markov E=    -406.2465404     t=   230190.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      58801 E=     -406.2465381864 steps=  358 RMS= 0.99221E-03 Markov E=    -406.2465404     t=   230191.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58802  did not converge
Qu      58802 E=   705955.0260523622 steps= 5039 RMS= 0.86219E-02 Markov E=    -406.2465382     t=   230218.6
Qu      58803 E=     -406.2465428977 steps=  385 RMS= 0.97808E-03 Markov E=    -406.2465382     t=   230219.7
Qu      58804 E=     -392.0835286337 steps=  662 RMS= 0.72341E-03 Markov E=    -406.2465429     t=   230222.3
Qu      58805 E=     -400.0678875284 steps=  468 RMS= 0.95108E-03 Markov E=    -406.2465429     t=   230223.9
Qu      58806 E=     -402.4534514988 steps=  599 RMS= 0.89307E-03 Markov E=    -406.2465429     t=   230226.2
Qu      58807 E=     -406.2465173179 steps=  334 RMS= 0.99682E-03 Markov E=    -406.2465429     t=   230227.2
Qu      58808 E=     -402.4540996814 steps=  793 RMS= 0.96390E-03 Markov E=    -406.2465173     t=   230230.5
Qu      58809 E=     -387.7255524637 steps=  751 RMS= 0.79595E-03 Markov E=    -406.2465173     t=   230233.6
Qu      58810 E=     -406.2465457015 steps=  420 RMS= 0.74297E-03 Markov E=    -406.2465173     t=   230234.9
Qu      58811 E=     -394.6068177379 steps=  445 RMS= 0.62100E-03 Markov E=    -406.2465457     t=   230236.3
Qu      58812 E=     -380.0573213272 steps=  784 RMS= 0.95444E-03 Markov E=    -406.2465457     t=   230239.6
Qu      58813 E=     -389.0921030560 steps=  476 RMS= 0.82881E-03 Markov E=    -406.2465457     t=   230241.2
Qu      58814 E=     -406.2465423474 steps=  411 RMS= 0.76386E-03 Markov E=    -406.2465457     t=   230242.4
Qu      58815 E=     -406.2848194348 steps=  655 RMS= 0.83267E-03 Markov E=    -406.2465423     t=   230244.9
Qu      58816 E=     -402.4534659841 steps=  515 RMS= 0.91192E-03 Markov E=    -406.2848194     t=   230246.8
Qu      58817 E=     -384.8818869365 steps=  459 RMS= 0.87425E-03 Markov E=    -406.2848194     t=   230248.3
Qu      58818 E=     -406.2465519320 steps=  420 RMS= 0.81210E-03 Markov E=    -406.2848194     t=   230249.6
Qu      58819 E=     -403.5959701547 steps=  401 RMS= 0.90607E-03 Markov E=    -406.2465519     t=   230250.8
Qu      58820 E=     -402.4534707905 steps=  482 RMS= 0.87820E-03 Markov E=    -406.2465519     t=   230252.4
Qu      58821 E=     -402.4534857514 steps=  996 RMS= 0.85332E-03 Markov E=    -406.2465519     t=   230256.9
Qu      58822 E=     -405.5634820080 steps=  486 RMS= 0.97126E-03 Markov E=    -406.2465519     t=   230258.5
Qu      58823 E=     -390.8838215871 steps=  711 RMS= 0.81160E-03 Markov E=    -405.5634820     t=   230261.4
Qu      58824 E=     -402.4509860695 steps=  406 RMS= 0.84935E-03 Markov E=    -405.5634820     t=   230262.6
Qu      58825 E=     2107.5308259328 steps=  789 RMS= 0.89172E-03 Markov E=    -405.5634820     t=   230265.8
Qu      58826 E=     -402.4695596952 steps=  909 RMS= 0.93370E-03 Markov E=    -405.5634820     t=   230269.0
Qu      58827 E=     -396.5298348333 steps=  554 RMS= 0.99537E-03 Markov E=    -405.5634820     t=   230270.7
Qu      58828 E=     -402.4664846339 steps=  528 RMS= 0.83340E-03 Markov E=    -405.5634820     t=   230272.4
Qu      58829 E=     -380.5756884905 steps= 1023 RMS= 0.66144E-03 Markov E=    -405.5634820     t=   230276.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58830  did not converge
Qu      58830 E=     -389.3814903164 steps=  993 RMS= 0.64152E-02 Markov E=    -405.5634820     t=   230280.1
Qu      58831 E=     -405.5634627696 steps=  354 RMS= 0.98811E-03 Markov E=    -405.5634820     t=   230281.0
Qu      58832 E=     -405.5634779044 steps=  358 RMS= 0.94554E-03 Markov E=    -405.5634628     t=   230282.0
Qu      58833 E=     -393.9993068693 steps=  791 RMS= 0.70030E-03 Markov E=    -405.5634779     t=   230284.7
Qu      58834 E=     -385.8764234488 steps=  489 RMS= 0.96779E-03 Markov E=    -405.5634779     t=   230286.2
Qu      58835 E=     -402.4533833590 steps=  683 RMS= 0.73559E-03 Markov E=    -405.5634779     t=   230288.6
Qu      58836 E=     -405.5634777391 steps=  365 RMS= 0.93921E-03 Markov E=    -405.5634779     t=   230289.5
Qu      58837 E=     -402.4510184614 steps=  426 RMS= 0.84703E-03 Markov E=    -405.5634777     t=   230290.8
Qu      58838 E=     -405.5634080836 steps=  335 RMS= 0.74790E-03 Markov E=    -405.5634777     t=   230291.6
Qu      58839 E=     -402.4664850429 steps=  573 RMS= 0.99557E-03 Markov E=    -405.5634081     t=   230293.5
Qu      58840 E=     -392.2536111002 steps= 1187 RMS= 0.93187E-03 Markov E=    -405.5634081     t=   230298.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58841  did not converge
Qu      58841 E=   557868.4322952009 steps= 5005 RMS= 0.27494E-02 Markov E=    -405.5634081     t=   230321.2
Qu      58842 E=     -406.9426166182 steps=  474 RMS= 0.86167E-03 Markov E=    -405.5634081     t=   230322.6
Qu      58843 E=     -394.6122403757 steps=  338 RMS= 0.91771E-03 Markov E=    -406.9426166     t=   230323.5
Qu      58844 E=     -399.3454674515 steps=  512 RMS= 0.97632E-03 Markov E=    -406.9426166     t=   230325.1
Qu      58845 E=     -406.9552038664 steps=  628 RMS= 0.89775E-03 Markov E=    -406.9426166     t=   230327.2
Qu      58846 E=     -397.6844106848 steps=  514 RMS= 0.91714E-03 Markov E=    -406.9552039     t=   230328.8
Qu      58847 E=     -402.1560172098 steps=  443 RMS= 0.88712E-03 Markov E=    -406.9552039     t=   230330.1
Qu      58848 E=     -394.6980464880 steps=  396 RMS= 0.82999E-03 Markov E=    -406.9552039     t=   230331.2
WARNING - Quench   58849  did not converge
Qu      58849 E=   417144.7509710247 steps=10000 RMS= 0.62805E-01 Markov E=    -406.9552039     t=   230376.4
Qu      58850 E=     -406.9551977998 steps=  380 RMS= 0.75129E-03 Markov E=    -406.9552039     t=   230377.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      58851 E=     -406.9551695685 steps=  348 RMS= 0.85484E-03 Markov E=    -406.9551978     t=   230378.3
Qu      58852 E=     -406.9551669444 steps=  397 RMS= 0.97854E-03 Markov E=    -406.9551696     t=   230379.4
Qu      58853 E=     -402.1560092528 steps=  401 RMS= 0.74558E-03 Markov E=    -406.9551669     t=   230380.5
Qu      58854 E=     -406.9551808962 steps=  380 RMS= 0.88080E-03 Markov E=    -406.9551669     t=   230381.5
Qu      58855 E=     -401.0850072698 steps= 1059 RMS= 0.51495E-03 Markov E=    -406.9551809     t=   230385.3
Qu      58856 E=     -406.9551846045 steps=  316 RMS= 0.89822E-03 Markov E=    -406.9551809     t=   230386.1
Qu      58857 E=     -388.6161033636 steps=  552 RMS= 0.84948E-03 Markov E=    -406.9551846     t=   230387.8
Qu      58858 E=     -406.9551793216 steps=  293 RMS= 0.97427E-03 Markov E=    -406.9551846     t=   230388.6
Qu      58859 E=     -406.9551819503 steps=  347 RMS= 0.94940E-03 Markov E=    -406.9551793     t=   230389.5
Qu      58860 E=     -404.1073437914 steps=  429 RMS= 0.99752E-03 Markov E=    -406.9551820     t=   230390.7
Qu      58861 E=     -402.1560185278 steps=  477 RMS= 0.93178E-03 Markov E=    -406.9551820     t=   230392.1
Qu      58862 E=     -402.1820479699 steps=  553 RMS= 0.96985E-03 Markov E=    -406.9551820     t=   230393.8
Qu      58863 E=     -406.9551874967 steps=  348 RMS= 0.92740E-03 Markov E=    -406.9551820     t=   230394.7
Qu      58864 E=     -390.3582132157 steps=  803 RMS= 0.52075E-03 Markov E=    -406.9551875     t=   230397.5
Qu      58865 E=     -406.9332899693 steps=  911 RMS= 0.83491E-03 Markov E=    -406.9551875     t=   230400.8
Qu      58866 E=     -406.9551787204 steps=  355 RMS= 0.97056E-03 Markov E=    -406.9332900     t=   230401.7
Qu      58867 E=     -402.1811619359 steps=  512 RMS= 0.97517E-03 Markov E=    -406.9551787     t=   230403.3
Qu      58868 E=     -379.4444461565 steps=  693 RMS= 0.91293E-03 Markov E=    -406.9551787     t=   230405.6
Qu      58869 E=     -395.0805150686 steps=  683 RMS= 0.84475E-03 Markov E=    -406.9551787     t=   230407.9
Qu      58870 E=     -406.9551500497 steps=  378 RMS= 0.94868E-03 Markov E=    -406.9551787     t=   230408.9
Qu      58871 E=     -406.9551968369 steps=  440 RMS= 0.87116E-03 Markov E=    -406.9551500     t=   230410.2
Qu      58872 E=     -406.9551744145 steps=  326 RMS= 0.86669E-03 Markov E=    -406.9551968     t=   230411.0
Qu      58873 E=     -406.9551763226 steps=  345 RMS= 0.93556E-03 Markov E=    -406.9551744     t=   230411.9
Qu      58874 E=     -389.8792179221 steps=  495 RMS= 0.93134E-03 Markov E=    -406.9551763     t=   230413.4
Qu      58875 E=     -406.9551658813 steps=  264 RMS= 0.92737E-03 Markov E=    -406.9551763     t=   230414.0
Qu      58876 E=     -399.7428568345 steps=  412 RMS= 0.95335E-03 Markov E=    -406.9551659     t=   230415.2
Qu      58877 E=     -406.9551802004 steps=  399 RMS= 0.79644E-03 Markov E=    -406.9551659     t=   230416.3
Qu      58878 E=     -406.9551575366 steps=  375 RMS= 0.99451E-03 Markov E=    -406.9551802     t=   230417.3
Qu      58879 E=     -406.9551787707 steps=  330 RMS= 0.85496E-03 Markov E=    -406.9551575     t=   230418.1
Qu      58880 E=     -402.1559697907 steps=  492 RMS= 0.98873E-03 Markov E=    -406.9551788     t=   230419.6
Qu      58881 E=     -406.9551793786 steps=  339 RMS= 0.88649E-03 Markov E=    -406.9551788     t=   230420.5
Qu      58882 E=     -403.3375064685 steps=  421 RMS= 0.68090E-03 Markov E=    -406.9551794     t=   230421.7
Qu      58883 E=     -406.2465392567 steps=  656 RMS= 0.99974E-03 Markov E=    -406.9551794     t=   230423.9
Qu      58884 E=     -402.4534409530 steps=  377 RMS= 0.99721E-03 Markov E=    -406.2465393     t=   230424.9
Qu      58885 E=     -406.2465271557 steps=  307 RMS= 0.94189E-03 Markov E=    -406.2465393     t=   230425.7
Qu      58886 E=     -400.2140545779 steps=  535 RMS= 0.92176E-03 Markov E=    -406.2465272     t=   230427.4
Qu      58887 E=     -394.6068303582 steps=  463 RMS= 0.81911E-03 Markov E=    -406.2465272     t=   230428.7
Qu      58888 E=     -402.4534786728 steps=  492 RMS= 0.84548E-03 Markov E=    -406.2465272     t=   230430.2
Qu      58889 E=     -406.2465479491 steps=  349 RMS= 0.91584E-03 Markov E=    -406.2465272     t=   230431.1
Qu      58890 E=     -395.7560768734 steps=  504 RMS= 0.90414E-03 Markov E=    -406.2465479     t=   230432.6
Qu      58891 E=     -391.3320241342 steps=  580 RMS= 0.84262E-03 Markov E=    -406.2465479     t=   230434.5
Qu      58892 E=     -406.2465252589 steps=  355 RMS= 0.93077E-03 Markov E=    -406.2465479     t=   230435.4
Qu      58893 E=     -405.2715352416 steps=  400 RMS= 0.86795E-03 Markov E=    -406.2465253     t=   230436.5
Qu      58894 E=     -405.5634823652 steps=  329 RMS= 0.99293E-03 Markov E=    -405.2715352     t=   230437.4
Qu      58895 E=     -402.4533714727 steps=  695 RMS= 0.97169E-03 Markov E=    -405.5634824     t=   230439.7
Qu      58896 E=     -406.5969404754 steps=  443 RMS= 0.90763E-03 Markov E=    -405.5634824     t=   230441.0
Qu      58897 E=     -406.5969255835 steps=  334 RMS= 0.96414E-03 Markov E=    -406.5969405     t=   230441.9
Qu      58898 E=     -402.1561048963 steps=  648 RMS= 0.89593E-03 Markov E=    -406.5969256     t=   230444.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58899  did not converge
Qu      58899 E=  1623120.5830755280 steps= 6017 RMS= 0.26085E-01 Markov E=    -406.5969256     t=   230470.8
Qu      58900 E=     -406.5968740302 steps=  370 RMS= 0.96059E-03 Markov E=    -406.5969256     t=   230471.8
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      58901 E=     -402.0520099064 steps=  709 RMS= 0.90949E-03 Markov E=    -406.5968740     t=   230474.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58902  did not converge
Qu      58902 E=   418577.3659891775 steps= 5319 RMS= 0.22968E-02 Markov E=    -406.5968740     t=   230497.8
Qu      58903 E=     -391.4476222360 steps=  449 RMS= 0.98731E-03 Markov E=    -406.5968740     t=   230499.2
Qu      58904 E=     -406.5969080633 steps=  435 RMS= 0.91311E-03 Markov E=    -406.5968740     t=   230500.4
Qu      58905 E=     -393.9993130610 steps=  701 RMS= 0.98320E-03 Markov E=    -406.5969081     t=   230502.8
Qu      58906 E=     -406.5969482690 steps=  335 RMS= 0.91505E-03 Markov E=    -406.5969081     t=   230503.6
Qu      58907 E=     -373.6150788951 steps= 1174 RMS= 0.70930E-03 Markov E=    -406.5969483     t=   230508.1
Qu      58908 E=     -396.5298378446 steps=  415 RMS= 0.96665E-03 Markov E=    -406.5969483     t=   230509.3
Qu      58909 E=     -402.9696884804 steps=  392 RMS= 0.93021E-03 Markov E=    -406.5969483     t=   230510.3
Qu      58910 E=     -406.5969420401 steps=  331 RMS= 0.98205E-03 Markov E=    -406.5969483     t=   230511.2
Qu      58911 E=     2095.3051277097 steps=  824 RMS= 0.98824E-03 Markov E=    -406.5969420     t=   230514.1
Qu      58912 E=     -406.5969969336 steps=  896 RMS= 0.66988E-03 Markov E=    -406.5969420     t=   230517.4
Qu      58913 E=     -406.5969469392 steps=  359 RMS= 0.75560E-03 Markov E=    -406.5969969     t=   230518.3
Qu      58914 E=     -402.1560268877 steps= 1186 RMS= 0.91118E-03 Markov E=    -406.5969469     t=   230522.6
Qu      58915 E=     -375.8626766952 steps=  674 RMS= 0.99161E-03 Markov E=    -406.5969469     t=   230524.9
Qu      58916 E=     -387.4191776218 steps=  822 RMS= 0.91563E-03 Markov E=    -406.5969469     t=   230527.7
Qu      58917 E=     -391.6701306895 steps=  629 RMS= 0.85335E-03 Markov E=    -406.5969469     t=   230529.8
Qu      58918 E=     -402.0520518569 steps=  393 RMS= 0.74487E-03 Markov E=    -406.5969469     t=   230530.9
Qu      58919 E=     -406.5969411830 steps=  826 RMS= 0.88127E-03 Markov E=    -406.5969469     t=   230533.9
Qu      58920 E=     -406.5969535875 steps=  526 RMS= 0.96154E-03 Markov E=    -406.5969412     t=   230535.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58921  did not converge
Qu      58921 E=   407359.3910664805 steps= 5076 RMS= 0.61944E-02 Markov E=    -406.5969536     t=   230558.2
Qu      58922 E=     -405.2716032028 steps=  583 RMS= 0.83189E-03 Markov E=    -406.5969536     t=   230560.1
Qu      58923 E=     -402.0520569992 steps=  468 RMS= 0.94607E-03 Markov E=    -406.5969536     t=   230561.5
Qu      58924 E=     -402.1655397005 steps=  774 RMS= 0.93383E-03 Markov E=    -406.5969536     t=   230564.2
Qu      58925 E=     -392.1212731639 steps=  915 RMS= 0.70092E-03 Markov E=    -406.5969536     t=   230567.5
Qu      58926 E=     -402.0520585246 steps=  500 RMS= 0.70384E-03 Markov E=    -406.5969536     t=   230569.0
Qu      58927 E=     -406.5969554759 steps=  513 RMS= 0.75928E-03 Markov E=    -406.5969536     t=   230570.6
Qu      58928 E=     -402.1560239154 steps=  467 RMS= 0.93726E-03 Markov E=    -406.5969555     t=   230571.9
Qu      58929 E=     -402.0690991829 steps=  502 RMS= 0.78700E-03 Markov E=    -406.5969555     t=   230573.5
Qu      58930 E=     -406.5969408862 steps=  321 RMS= 0.89740E-03 Markov E=    -406.5969555     t=   230574.3
Qu      58931 E=     -382.9672844860 steps=  847 RMS= 0.75662E-03 Markov E=    -406.5969409     t=   230577.3
Qu      58932 E=     -393.0983075367 steps=  392 RMS= 0.97172E-03 Markov E=    -406.5969409     t=   230578.4
Qu      58933 E=     -376.5107249452 steps=  944 RMS= 0.97037E-03 Markov E=    -406.5969409     t=   230581.6
Qu      58934 E=     -404.1073520391 steps=  380 RMS= 0.92272E-03 Markov E=    -406.5969409     t=   230582.6
Qu      58935 E=     -402.1806686964 steps=  505 RMS= 0.99924E-03 Markov E=    -406.5969409     t=   230584.1
Qu      58936 E=     -390.6149400493 steps=  535 RMS= 0.89383E-03 Markov E=    -406.5969409     t=   230585.8
Qu      58937 E=     -383.5396700607 steps=  669 RMS= 0.96459E-03 Markov E=    -406.5969409     t=   230588.0
Qu      58938 E=     -402.0520229055 steps=  435 RMS= 0.85867E-03 Markov E=    -406.5969409     t=   230589.2
Qu      58939 E=     -402.0520481513 steps=  406 RMS= 0.94616E-03 Markov E=    -402.0520229     t=   230590.4
Qu      58940 E=     -390.6164685142 steps=  656 RMS= 0.94604E-03 Markov E=    -402.0520482     t=   230592.5
Qu      58941 E=     -394.0262357266 steps=  773 RMS= 0.88957E-03 Markov E=    -402.0520482     t=   230595.3
Qu      58942 E=     -402.0520541266 steps=  421 RMS= 0.91260E-03 Markov E=    -402.0520482     t=   230596.5
Qu      58943 E=     -386.8421374226 steps=  798 RMS= 0.72092E-03 Markov E=    -402.0520541     t=   230599.2
Qu      58944 E=     -402.1559850772 steps=  451 RMS= 0.99929E-03 Markov E=    -402.0520541     t=   230600.5
Qu      58945 E=     -397.1598992859 steps=  444 RMS= 0.98284E-03 Markov E=    -402.1559851     t=   230601.8
Qu      58946 E=     -402.1560152034 steps=  472 RMS= 0.78978E-03 Markov E=    -402.1559851     t=   230603.2
Qu      58947 E=     -406.9551864291 steps=  488 RMS= 0.89105E-03 Markov E=    -402.1560152     t=   230604.7
Qu      58948 E=     -406.9551865696 steps=  350 RMS= 0.60080E-03 Markov E=    -406.9551864     t=   230605.6
Qu      58949 E=     -406.9552331257 steps=  701 RMS= 0.98769E-03 Markov E=    -406.9551866     t=   230608.0
Qu      58950 E=     -392.9330775117 steps=  474 RMS= 0.96922E-03 Markov E=    -406.9552331     t=   230609.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      58951 E=     -393.6778674780 steps=  708 RMS= 0.88003E-03 Markov E=    -406.9552331     t=   230611.7
Qu      58952 E=     -390.9157331747 steps=  699 RMS= 0.65322E-03 Markov E=    -406.9552331     t=   230614.0
Qu      58953 E=     -406.2465388280 steps=  390 RMS= 0.89159E-03 Markov E=    -406.9552331     t=   230615.1
Qu      58954 E=     -384.6975540005 steps=  637 RMS= 0.97060E-03 Markov E=    -406.2465388     t=   230617.2
Qu      58955 E=     -403.1855238680 steps=  444 RMS= 0.96889E-03 Markov E=    -406.2465388     t=   230618.4
Qu      58956 E=     -395.0707695423 steps=  892 RMS= 0.55680E-03 Markov E=    -403.1855239     t=   230621.7
Qu      58957 E=     -403.1855208641 steps=  407 RMS= 0.82022E-03 Markov E=    -403.1855239     t=   230622.8
Qu      58958 E=     -394.3771838843 steps=  587 RMS= 0.97124E-03 Markov E=    -403.1855209     t=   230624.7
Qu      58959 E=     -399.8534397702 steps=  760 RMS= 0.77131E-03 Markov E=    -403.1855209     t=   230627.3
Qu      58960 E=     -403.1855061467 steps=  332 RMS= 0.90491E-03 Markov E=    -403.1855209     t=   230628.2
Qu      58961 E=     -403.1855176281 steps=  376 RMS= 0.95738E-03 Markov E=    -403.1855061     t=   230629.2
Qu      58962 E=     -399.8519803629 steps=  611 RMS= 0.99497E-03 Markov E=    -403.1855176     t=   230631.2
Qu      58963 E=     -392.6831161267 steps=  912 RMS= 0.94484E-03 Markov E=    -403.1855176     t=   230634.5
Qu      58964 E=     -399.0760074552 steps=  532 RMS= 0.82972E-03 Markov E=    -403.1855176     t=   230636.1
Qu      58965 E=     -403.1854776077 steps=  385 RMS= 0.90108E-03 Markov E=    -403.1855176     t=   230637.2
Qu      58966 E=     -399.8635233244 steps=  632 RMS= 0.91886E-03 Markov E=    -403.1854776     t=   230639.3
Qu      58967 E=     -400.2078397375 steps=  578 RMS= 0.91220E-03 Markov E=    -403.1854776     t=   230641.1
Qu      58968 E=     -399.8634835767 steps=  672 RMS= 0.88996E-03 Markov E=    -403.1854776     t=   230643.4
Qu      58969 E=     -400.2140529502 steps=  514 RMS= 0.84033E-03 Markov E=    -403.1854776     t=   230644.9
Qu      58970 E=     -401.1056336800 steps=  492 RMS= 0.84219E-03 Markov E=    -403.1854776     t=   230646.4
Qu      58971 E=     -378.8746447523 steps=  509 RMS= 0.90507E-03 Markov E=    -401.1056337     t=   230648.0
Qu      58972 E=     -401.2929433697 steps=  298 RMS= 0.96654E-03 Markov E=    -401.1056337     t=   230648.8
Qu      58973 E=     -386.8478434774 steps=  561 RMS= 0.99196E-03 Markov E=    -401.2929434     t=   230650.5
Qu      58974 E=     -401.2929137693 steps=  274 RMS= 0.97369E-03 Markov E=    -401.2929434     t=   230651.2
Qu      58975 E=     -395.9439561002 steps=  369 RMS= 0.87669E-03 Markov E=    -401.2929138     t=   230652.2
Qu      58976 E=     -401.1056138647 steps=  387 RMS= 0.86273E-03 Markov E=    -401.2929138     t=   230653.2
Qu      58977 E=     -402.9696864778 steps=  903 RMS= 0.69121E-03 Markov E=    -401.1056139     t=   230656.5
Qu      58978 E=     -375.7486500396 steps=  560 RMS= 0.70453E-03 Markov E=    -402.9696865     t=   230658.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58979  did not converge
Qu      58979 E=   557877.1044952251 steps= 8234 RMS= 0.76170E-02 Markov E=    -402.9696865     t=   230695.1
Qu      58980 E=     -392.1708634672 steps=  601 RMS= 0.73232E-03 Markov E=    -402.9696865     t=   230697.1
Qu      58981 E=     -385.7621583874 steps=  683 RMS= 0.91998E-03 Markov E=    -402.9696865     t=   230699.3
Qu      58982 E=     -402.9696927464 steps=  519 RMS= 0.66679E-03 Markov E=    -402.9696865     t=   230700.9
Qu      58983 E=     -397.6966932101 steps=  786 RMS= 0.91479E-03 Markov E=    -402.9696927     t=   230703.7
Qu      58984 E=     -398.9801086949 steps=  413 RMS= 0.94806E-03 Markov E=    -402.9696927     t=   230704.8
Qu      58985 E=     -402.9696588270 steps=  506 RMS= 0.74053E-03 Markov E=    -402.9696927     t=   230706.3
Qu      58986 E=     -399.8561678990 steps=  357 RMS= 0.97111E-03 Markov E=    -402.9696588     t=   230707.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58987  did not converge
Qu      58987 E=   418592.6339465943 steps= 5642 RMS= 0.46951E-02 Markov E=    -399.8561679     t=   230731.5
Qu      58988 E=     -394.4172878492 steps=  527 RMS= 0.92332E-03 Markov E=    -399.8561679     t=   230733.2
Qu      58989 E=     -399.8561671598 steps=  353 RMS= 0.86651E-03 Markov E=    -399.8561679     t=   230734.1
Qu      58990 E=     -399.8561754586 steps=  365 RMS= 0.78972E-03 Markov E=    -399.8561672     t=   230735.0
Qu      58991 E=     -399.8561764325 steps=  434 RMS= 0.78505E-03 Markov E=    -399.8561755     t=   230736.2
Qu      58992 E=     -399.8561553238 steps=  390 RMS= 0.99841E-03 Markov E=    -399.8561764     t=   230737.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   58993  did not converge
Qu      58993 E=   407374.1730022119 steps= 6788 RMS= 0.33495E-02 Markov E=    -399.8561553     t=   230767.6
Qu      58994 E=     -399.8561583021 steps=  282 RMS= 0.91987E-03 Markov E=    -399.8561553     t=   230768.3
Qu      58995 E=     2103.9966271784 steps= 1335 RMS= 0.58340E-03 Markov E=    -399.8561583     t=   230773.2
Qu      58996 E=     -399.0366280839 steps=  393 RMS= 0.97559E-03 Markov E=    -399.8561583     t=   230774.3
Qu      58997 E=     -399.0366275249 steps=  505 RMS= 0.94847E-03 Markov E=    -399.0366281     t=   230775.8
Qu      58998 E=     -395.5652765362 steps=  637 RMS= 0.60958E-03 Markov E=    -399.0366275     t=   230777.9
Qu      58999 E=     -406.5969400498 steps=  752 RMS= 0.88889E-03 Markov E=    -399.0366275     t=   230780.5
Qu      59000 E=     -380.8216094303 steps=  526 RMS= 0.95962E-03 Markov E=    -406.5969400     t=   230782.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      59001 E=     -398.4451407339 steps=  662 RMS= 0.94503E-03 Markov E=    -406.5969400     t=   230784.4
Qu      59002 E=     -391.1175389108 steps=  510 RMS= 0.91180E-03 Markov E=    -406.5969400     t=   230785.9
Qu      59003 E=     -396.5298356668 steps=  444 RMS= 0.87253E-03 Markov E=    -406.5969400     t=   230787.2
Qu      59004 E=     -383.0927576998 steps=  504 RMS= 0.88972E-03 Markov E=    -406.5969400     t=   230788.7
Qu      59005 E=     -397.6848703310 steps=  567 RMS= 0.87898E-03 Markov E=    -406.5969400     t=   230790.5
Qu      59006 E=     -406.5969258839 steps=  320 RMS= 0.87503E-03 Markov E=    -406.5969400     t=   230791.3
Qu      59007 E=     -402.0520300951 steps=  426 RMS= 0.98564E-03 Markov E=    -406.5969259     t=   230792.5
Qu      59008 E=     -406.5969362820 steps=  337 RMS= 0.89620E-03 Markov E=    -406.5969259     t=   230793.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59009  did not converge
Qu      59009 E=   557868.0273480949 steps= 8974 RMS= 0.22482E-01 Markov E=    -406.5969363     t=   230834.1
Qu      59010 E=     -406.5969495729 steps=  510 RMS= 0.71737E-03 Markov E=    -406.5969363     t=   230835.7
Qu      59011 E=     -406.5969360701 steps=  399 RMS= 0.93352E-03 Markov E=    -406.5969496     t=   230836.8
Qu      59012 E=     -402.0690915687 steps=  467 RMS= 0.94621E-03 Markov E=    -406.5969361     t=   230838.1
Qu      59013 E=     -384.0277483644 steps=  893 RMS= 0.59164E-03 Markov E=    -406.5969361     t=   230841.4
Qu      59014 E=     -406.5968922936 steps=  397 RMS= 0.86619E-03 Markov E=    -406.5969361     t=   230842.4
Qu      59015 E=     -406.5969511402 steps=  355 RMS= 0.97688E-03 Markov E=    -406.5968923     t=   230843.4
Qu      59016 E=     -406.2465583351 steps=  439 RMS= 0.91060E-03 Markov E=    -406.5969511     t=   230844.6
Qu      59017 E=     -397.1088495958 steps=  596 RMS= 0.79872E-03 Markov E=    -406.2465583     t=   230846.5
Qu      59018 E=     -402.4534535881 steps=  509 RMS= 0.82856E-03 Markov E=    -406.2465583     t=   230848.1
Qu      59019 E=     -386.7059284718 steps=  989 RMS= 0.97783E-03 Markov E=    -406.2465583     t=   230851.6
Qu      59020 E=     -402.4534675083 steps=  463 RMS= 0.88513E-03 Markov E=    -406.2465583     t=   230853.0
Qu      59021 E=     -406.5969538264 steps=  646 RMS= 0.88209E-03 Markov E=    -402.4534675     t=   230855.1
Qu      59022 E=     -397.9463400421 steps=  790 RMS= 0.72655E-03 Markov E=    -406.5969538     t=   230857.9
Qu      59023 E=     -406.5969467255 steps=  401 RMS= 0.76184E-03 Markov E=    -406.5969538     t=   230859.0
Qu      59024 E=     -406.5969450439 steps=  423 RMS= 0.86930E-03 Markov E=    -406.5969467     t=   230860.2
Qu      59025 E=     -406.5969332590 steps=  387 RMS= 0.89419E-03 Markov E=    -406.5969450     t=   230861.3
Qu      59026 E=     -406.9551755503 steps=  435 RMS= 0.96002E-03 Markov E=    -406.5969333     t=   230862.5
Qu      59027 E=     -402.1560184755 steps=  472 RMS= 0.97922E-03 Markov E=    -406.9551756     t=   230863.9
Qu      59028 E=     -406.9551560725 steps=  324 RMS= 0.97026E-03 Markov E=    -406.9551756     t=   230864.8
Qu      59029 E=     -402.1560281773 steps=  636 RMS= 0.92928E-03 Markov E=    -406.9551561     t=   230866.8
Qu      59030 E=     -394.6980353983 steps=  483 RMS= 0.74890E-03 Markov E=    -406.9551561     t=   230868.3
Qu      59031 E=     -385.8542883561 steps=  659 RMS= 0.90256E-03 Markov E=    -406.9551561     t=   230870.5
Qu      59032 E=     -402.1560245165 steps=  447 RMS= 0.88769E-03 Markov E=    -406.9551561     t=   230871.8
Qu      59033 E=     -402.1559877987 steps=  381 RMS= 0.94560E-03 Markov E=    -406.9551561     t=   230872.8
Qu      59034 E=     -381.7648243318 steps=  587 RMS= 0.97595E-03 Markov E=    -406.9551561     t=   230874.7
Qu      59035 E=     -402.1559870934 steps=  408 RMS= 0.91546E-03 Markov E=    -406.9551561     t=   230875.8
Qu      59036 E=     -386.7553748584 steps=  672 RMS= 0.80872E-03 Markov E=    -406.9551561     t=   230878.0
Qu      59037 E=     -393.8505853648 steps=  650 RMS= 0.76405E-03 Markov E=    -406.9551561     t=   230880.2
Qu      59038 E=     -402.1559818424 steps=  707 RMS= 0.98247E-03 Markov E=    -406.9551561     t=   230882.6
Qu      59039 E=     -406.9551927801 steps=  376 RMS= 0.77744E-03 Markov E=    -406.9551561     t=   230883.6
Qu      59040 E=     -402.1560255473 steps=  491 RMS= 0.63384E-03 Markov E=    -406.9551928     t=   230885.1
Qu      59041 E=     -382.0677695244 steps=  739 RMS= 0.85154E-03 Markov E=    -406.9551928     t=   230887.6
Qu      59042 E=     -394.6980494338 steps=  498 RMS= 0.87435E-03 Markov E=    -406.9551928     t=   230889.1
Qu      59043 E=     -406.9551835948 steps=  530 RMS= 0.97765E-03 Markov E=    -406.9551928     t=   230890.8
Qu      59044 E=     -388.8928723018 steps=  540 RMS= 0.94941E-03 Markov E=    -406.9551836     t=   230892.4
Qu      59045 E=     -375.0357019179 steps=  542 RMS= 0.92275E-03 Markov E=    -406.9551836     t=   230894.1
Qu      59046 E=     -386.1687635458 steps=  653 RMS= 0.88512E-03 Markov E=    -406.9551836     t=   230896.2
Qu      59047 E=     -406.5969582028 steps=  366 RMS= 0.67221E-03 Markov E=    -406.9551836     t=   230897.2
Qu      59048 E=     -376.0674060015 steps=  507 RMS= 0.94256E-03 Markov E=    -406.5969582     t=   230898.8
Qu      59049 E=     -402.0520409734 steps=  375 RMS= 0.99223E-03 Markov E=    -406.5969582     t=   230899.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59050  did not converge
Qu      59050 E=   557873.4334740739 steps= 6129 RMS= 0.37458E-01 Markov E=    -406.5969582     t=   230927.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      59051 E=     -394.9979993346 steps=  470 RMS= 0.97140E-03 Markov E=    -406.5969582     t=   230928.5
Qu      59052 E=     2112.3345372306 steps=  698 RMS= 0.80236E-03 Markov E=    -406.5969582     t=   230930.9
Qu      59053 E=     -406.5969402610 steps=  358 RMS= 0.90387E-03 Markov E=    -406.5969582     t=   230931.8
Qu      59054 E=     -402.0729611520 steps=  509 RMS= 0.86478E-03 Markov E=    -406.5969403     t=   230933.3
Qu      59055 E=     -395.4227390154 steps=  837 RMS= 0.64969E-03 Markov E=    -406.5969403     t=   230936.3
Qu      59056 E=     -402.1820531767 steps=  788 RMS= 0.77068E-03 Markov E=    -406.5969403     t=   230939.0
Qu      59057 E=     -402.1260655995 steps=  665 RMS= 0.73924E-03 Markov E=    -406.5969403     t=   230941.2
Qu      59058 E=     -385.8658437774 steps=  522 RMS= 0.87429E-03 Markov E=    -406.5969403     t=   230942.8
WARNING - Quench   59059  did not converge
Qu      59059 E=  1454350.9823257360 steps=10000 RMS= 0.37702     Markov E=    -406.5969403     t=   230987.5
Qu      59060 E=     -398.3427394346 steps=  785 RMS= 0.95274E-03 Markov E=    -406.5969403     t=   230990.2
Qu      59061 E=     -406.5969504425 steps=  393 RMS= 0.91647E-03 Markov E=    -406.5969403     t=   230991.3
Qu      59062 E=     -402.0520376982 steps=  411 RMS= 0.87261E-03 Markov E=    -406.5969504     t=   230992.5
Qu      59063 E=     -399.8561764450 steps=  392 RMS= 0.90077E-03 Markov E=    -406.5969504     t=   230993.6
Qu      59064 E=     -393.3099578383 steps=  777 RMS= 0.98195E-03 Markov E=    -406.5969504     t=   230996.3
Qu      59065 E=     -396.9042195794 steps=  430 RMS= 0.95297E-03 Markov E=    -406.5969504     t=   230997.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59066  did not converge
Qu      59066 E=   418584.8289495370 steps= 6648 RMS= 0.42205E-02 Markov E=    -406.5969504     t=   231028.0
Qu      59067 E=     -371.2660374367 steps=  688 RMS= 0.89946E-03 Markov E=    -406.5969504     t=   231030.4
Qu      59068 E=     -396.5298517705 steps=  492 RMS= 0.97887E-03 Markov E=    -406.5969504     t=   231031.9
Qu      59069 E=     -402.0520457069 steps=  443 RMS= 0.75262E-03 Markov E=    -406.5969504     t=   231033.2
Qu      59070 E=     -396.5298211164 steps=  566 RMS= 0.99620E-03 Markov E=    -406.5969504     t=   231035.0
Qu      59071 E=     -402.1559346642 steps=  647 RMS= 0.71520E-03 Markov E=    -406.5969504     t=   231037.2
Qu      59072 E=     -392.1383790291 steps=  871 RMS= 0.87831E-03 Markov E=    -406.5969504     t=   231040.4
Qu      59073 E=     -394.6732146728 steps=  969 RMS= 0.98535E-03 Markov E=    -406.5969504     t=   231044.0
Qu      59074 E=     -402.0520432869 steps=  752 RMS= 0.80602E-03 Markov E=    -406.5969504     t=   231046.7
Qu      59075 E=     -402.1560068790 steps=  480 RMS= 0.81649E-03 Markov E=    -406.5969504     t=   231048.1
Qu      59076 E=     -391.9628299868 steps=  569 RMS= 0.86679E-03 Markov E=    -406.5969504     t=   231050.0
Qu      59077 E=     -392.1708533002 steps=  539 RMS= 0.95046E-03 Markov E=    -406.5969504     t=   231051.7
Qu      59078 E=     -406.5969338835 steps=  344 RMS= 0.94299E-03 Markov E=    -406.5969504     t=   231052.6
Qu      59079 E=     -392.2284172942 steps=  520 RMS= 0.89835E-03 Markov E=    -406.5969339     t=   231054.2
Qu      59080 E=     -402.0517823094 steps=  417 RMS= 0.93884E-03 Markov E=    -406.5969339     t=   231055.4
Qu      59081 E=     -386.6454265871 steps=  540 RMS= 0.83403E-03 Markov E=    -406.5969339     t=   231057.0
Qu      59082 E=     -402.0520516205 steps=  454 RMS= 0.95341E-03 Markov E=    -406.5969339     t=   231058.3
Qu      59083 E=     -395.7254871916 steps=  493 RMS= 0.88948E-03 Markov E=    -406.5969339     t=   231059.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59084  did not converge
Qu      59084 E=   407370.1246747377 steps= 6365 RMS= 0.11038E-01 Markov E=    -406.5969339     t=   231089.6
Qu      59085 E=     -399.7690273596 steps=  442 RMS= 0.87596E-03 Markov E=    -406.5969339     t=   231090.9
Qu      59086 E=     -406.5969348728 steps=  369 RMS= 0.77681E-03 Markov E=    -406.5969339     t=   231091.9
Qu      59087 E=     -402.0731203632 steps=  462 RMS= 0.98459E-03 Markov E=    -406.5969349     t=   231093.3
Qu      59088 E=     -385.3532576772 steps=  686 RMS= 0.96463E-03 Markov E=    -406.5969349     t=   231095.6
Qu      59089 E=     -402.1560237801 steps=  489 RMS= 0.95793E-03 Markov E=    -406.5969349     t=   231097.0
Qu      59090 E=     -401.4306976391 steps=  509 RMS= 0.98476E-03 Markov E=    -406.5969349     t=   231098.6
Qu      59091 E=     -383.2980025951 steps=  537 RMS= 0.64734E-03 Markov E=    -406.5969349     t=   231100.3
Qu      59092 E=     -405.5634918026 steps=  485 RMS= 0.98667E-03 Markov E=    -406.5969349     t=   231101.7
Qu      59093 E=     -374.7734565896 steps=  507 RMS= 0.69974E-03 Markov E=    -406.5969349     t=   231103.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59094  did not converge
Qu      59094 E=   557868.0273341580 steps= 9620 RMS= 0.52504E-02 Markov E=    -406.5969349     t=   231148.0
WARNING - Quench   59095  did not converge
Qu      59095 E=   966959.9288647694 steps=10000 RMS= 0.36975     Markov E=    -406.5969349     t=   231194.1
Qu      59096 E=     -402.0520232422 steps=  358 RMS= 0.92140E-03 Markov E=    -406.5969349     t=   231195.1
Qu      59097 E=     -385.8883286885 steps=  808 RMS= 0.87689E-03 Markov E=    -406.5969349     t=   231197.9
Qu      59098 E=     -396.5298030766 steps=  631 RMS= 0.97239E-03 Markov E=    -406.5969349     t=   231200.0
Qu      59099 E=     -402.1560057382 steps=  498 RMS= 0.83213E-03 Markov E=    -406.5969349     t=   231201.5
Qu      59100 E=     -402.1560123325 steps=  472 RMS= 0.84991E-03 Markov E=    -406.5969349     t=   231202.9
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      59101 E=     -402.0520277265 steps=  408 RMS= 0.94374E-03 Markov E=    -406.5969349     t=   231204.1
Qu      59102 E=     2976.6158527950 steps=  703 RMS= 0.65263E-03 Markov E=    -406.5969349     t=   231206.5
Qu      59103 E=     -383.1309283844 steps=  641 RMS= 0.84882E-03 Markov E=    -406.5969349     t=   231208.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59104  did not converge
Qu      59104 E=     -383.6485557494 steps=  985 RMS= 0.23379     Markov E=    -406.5969349     t=   231212.4
Qu      59105 E=     -390.9395963285 steps=  484 RMS= 0.76865E-03 Markov E=    -406.5969349     t=   231213.8
Qu      59106 E=     -406.5969381821 steps=  391 RMS= 0.79145E-03 Markov E=    -406.5969349     t=   231214.9
Qu      59107 E=     -402.1560105866 steps=  465 RMS= 0.85059E-03 Markov E=    -406.5969382     t=   231216.3
Qu      59108 E=     -402.0520506446 steps=  430 RMS= 0.95066E-03 Markov E=    -406.5969382     t=   231217.5
Qu      59109 E=     -391.6761102982 steps=  771 RMS= 0.90438E-03 Markov E=    -406.5969382     t=   231220.2
Qu      59110 E=     -381.3512136388 steps=  782 RMS= 0.78653E-03 Markov E=    -406.5969382     t=   231222.9
Qu      59111 E=     1177.8140810302 steps= 1116 RMS= 0.81399E-03 Markov E=    -406.5969382     t=   231227.1
Qu      59112 E=     -386.8306491811 steps=  870 RMS= 0.93520E-03 Markov E=    -406.5969382     t=   231230.1
Qu      59113 E=     -402.0520112279 steps=  624 RMS= 0.97579E-03 Markov E=    -406.5969382     t=   231232.2
Qu      59114 E=     -406.5969001562 steps=  382 RMS= 0.75308E-03 Markov E=    -406.5969382     t=   231233.2
Qu      59115 E=     -386.4343759175 steps=  824 RMS= 0.89431E-03 Markov E=    -406.5969002     t=   231236.2
Qu      59116 E=     -402.1559776704 steps=  705 RMS= 0.99830E-03 Markov E=    -406.5969002     t=   231238.7
Qu      59117 E=     -398.6906895354 steps= 1421 RMS= 0.91901E-03 Markov E=    -406.5969002     t=   231244.1
Qu      59118 E=     -406.5969881962 steps=  900 RMS= 0.99140E-03 Markov E=    -406.5969002     t=   231247.3
Qu      59119 E=     -402.0520574055 steps=  470 RMS= 0.82943E-03 Markov E=    -406.5969882     t=   231248.7
Qu      59120 E=     -405.5634589529 steps=  376 RMS= 0.95539E-03 Markov E=    -406.5969882     t=   231249.7
Qu      59121 E=     -387.7249831899 steps= 1025 RMS= 0.79280E-03 Markov E=    -406.5969882     t=   231253.5
Qu      59122 E=     -384.9300742174 steps=  596 RMS= 0.97849E-03 Markov E=    -406.5969882     t=   231255.4
Qu      59123 E=     -373.7593231857 steps=  741 RMS= 0.89565E-03 Markov E=    -406.5969882     t=   231257.9
Qu      59124 E=     2931.1935514491 steps=  693 RMS= 0.89653E-03 Markov E=    -406.5969882     t=   231260.2
Qu      59125 E=     -399.2466227816 steps=  461 RMS= 0.86656E-03 Markov E=    -406.5969882     t=   231261.6
Qu      59126 E=     -394.7256364039 steps=  509 RMS= 0.72748E-03 Markov E=    -406.5969882     t=   231263.1
Qu      59127 E=     -396.5298490011 steps=  465 RMS= 0.93150E-03 Markov E=    -406.5969882     t=   231264.5
Qu      59128 E=     -402.0520548592 steps=  453 RMS= 0.92470E-03 Markov E=    -406.5969882     t=   231265.8
Qu      59129 E=     -394.6762467390 steps=  752 RMS= 0.80902E-03 Markov E=    -406.5969882     t=   231268.4
Qu      59130 E=     -402.0520353318 steps=  445 RMS= 0.94759E-03 Markov E=    -406.5969882     t=   231269.7
Qu      59131 E=     -406.5969827859 steps=  434 RMS= 0.82355E-03 Markov E=    -406.5969882     t=   231270.9
Qu      59132 E=     -395.5168029342 steps=  391 RMS= 0.94657E-03 Markov E=    -406.5969828     t=   231272.0
Qu      59133 E=     -404.0826854516 steps=  461 RMS= 0.95076E-03 Markov E=    -406.5969828     t=   231273.3
Qu      59134 E=     -392.3487906964 steps=  663 RMS= 0.95469E-03 Markov E=    -406.5969828     t=   231275.6
Qu      59135 E=     -384.7718899687 steps=  534 RMS= 0.86122E-03 Markov E=    -406.5969828     t=   231277.2
Qu      59136 E=     -391.6701139733 steps=  481 RMS= 0.77449E-03 Markov E=    -406.5969828     t=   231278.7
Qu      59137 E=     -406.5969462990 steps=  319 RMS= 0.97537E-03 Markov E=    -406.5969828     t=   231279.5
Qu      59138 E=     -394.2777906284 steps=  592 RMS= 0.86341E-03 Markov E=    -406.5969463     t=   231281.4
Qu      59139 E=     -406.5969363245 steps=  325 RMS= 0.90432E-03 Markov E=    -406.5969463     t=   231282.2
Qu      59140 E=     -406.5969111687 steps=  353 RMS= 0.92964E-03 Markov E=    -406.5969363     t=   231283.2
Qu      59141 E=     -406.5969304699 steps=  576 RMS= 0.83264E-03 Markov E=    -406.5969112     t=   231285.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59142  did not converge
Qu      59142 E=  1555134.3417348180 steps= 7747 RMS= 0.23476E-01 Markov E=    -406.5969305     t=   231320.3
Qu      59143 E=     -393.9026290542 steps=  631 RMS= 0.94958E-03 Markov E=    -406.5969305     t=   231322.4
Qu      59144 E=     -402.1566952823 steps=  609 RMS= 0.90179E-03 Markov E=    -406.5969305     t=   231324.4
Qu      59145 E=     -406.6214454524 steps=  915 RMS= 0.89447E-03 Markov E=    -406.5969305     t=   231327.8
Qu      59146 E=     -382.4272527408 steps=  622 RMS= 0.97212E-03 Markov E=    -406.6214455     t=   231329.9
Qu      59147 E=     -404.5704951770 steps=  718 RMS= 0.86468E-03 Markov E=    -406.6214455     t=   231332.4
Qu      59148 E=     -396.0550793982 steps=  447 RMS= 0.80507E-03 Markov E=    -406.6214455     t=   231333.7
Qu      59149 E=     -402.0520542238 steps=  448 RMS= 0.92069E-03 Markov E=    -406.6214455     t=   231335.0
Qu      59150 E=     -395.7254847402 steps=  505 RMS= 0.95593E-03 Markov E=    -406.6214455     t=   231336.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      59151 E=     -392.1055072940 steps=  453 RMS= 0.96610E-03 Markov E=    -406.6214455     t=   231337.8
Qu      59152 E=     -406.5969457532 steps=  334 RMS= 0.77203E-03 Markov E=    -406.6214455     t=   231338.7
Qu      59153 E=     -406.5969299865 steps=  418 RMS= 0.86706E-03 Markov E=    -406.5969458     t=   231339.8
Qu      59154 E=     -406.5969286625 steps=  399 RMS= 0.96321E-03 Markov E=    -406.5969300     t=   231341.0
Qu      59155 E=     -394.8905529077 steps=  507 RMS= 0.98779E-03 Markov E=    -406.5969287     t=   231342.5
Qu      59156 E=     -390.7122282741 steps= 1170 RMS= 0.62412E-03 Markov E=    -406.5969287     t=   231347.1
Qu      59157 E=     -406.6219289891 steps=  728 RMS= 0.88775E-03 Markov E=    -406.5969287     t=   231349.6
Qu      59158 E=     -402.0520419891 steps=  512 RMS= 0.93408E-03 Markov E=    -406.6219290     t=   231351.2
Qu      59159 E=     -403.9209240742 steps=  368 RMS= 0.99378E-03 Markov E=    -406.6219290     t=   231352.2
Qu      59160 E=     -402.1559932887 steps=  519 RMS= 0.94501E-03 Markov E=    -406.6219290     t=   231353.8
Qu      59161 E=     -406.5969271737 steps=  347 RMS= 0.90177E-03 Markov E=    -406.6219290     t=   231354.7
Qu      59162 E=     -402.0520397867 steps=  395 RMS= 0.86906E-03 Markov E=    -406.5969272     t=   231355.8
Qu      59163 E=     -406.5969219440 steps=  346 RMS= 0.97004E-03 Markov E=    -406.5969272     t=   231356.7
Qu      59164 E=     -406.5969358503 steps=  312 RMS= 0.91565E-03 Markov E=    -406.5969219     t=   231357.5
Qu      59165 E=     -394.4564155538 steps=  562 RMS= 0.96071E-03 Markov E=    -406.5969359     t=   231359.3
Qu      59166 E=     -382.2306375023 steps=  814 RMS= 0.84320E-03 Markov E=    -406.5969359     t=   231362.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59167  did not converge
Qu      59167 E=   557874.6185842921 steps= 5253 RMS= 0.18383E-01 Markov E=    -406.5969359     t=   231386.0
Qu      59168 E=     2098.0077627041 steps=  632 RMS= 0.78306E-03 Markov E=    -406.5969359     t=   231388.1
Qu      59169 E=   418578.5520226375 steps= 7050 RMS= 0.99735E-03 Markov E=    -406.5969359     t=   231419.7
Qu      59170 E=     -402.0520269964 steps=  418 RMS= 0.99188E-03 Markov E=    -406.5969359     t=   231420.9
Qu      59171 E=     -406.5969497593 steps=  368 RMS= 0.97368E-03 Markov E=    -406.5969359     t=   231421.9
Qu      59172 E=     -405.5635115058 steps=  450 RMS= 0.92347E-03 Markov E=    -406.5969498     t=   231423.2
Qu      59173 E=     -406.5969409127 steps=  420 RMS= 0.99032E-03 Markov E=    -405.5635115     t=   231424.4
Qu      59174 E=     -406.5969207102 steps=  492 RMS= 0.93189E-03 Markov E=    -406.5969409     t=   231425.9
Qu      59175 E=     -387.1532051454 steps= 1037 RMS= 0.90322E-03 Markov E=    -406.5969207     t=   231429.7
Qu      59176 E=     -402.1560046405 steps=  517 RMS= 0.86547E-03 Markov E=    -406.5969207     t=   231431.3
Qu      59177 E=     -402.1560024494 steps=  350 RMS= 0.93275E-03 Markov E=    -402.1560046     t=   231432.2
Qu      59178 E=     -387.0932191124 steps=  685 RMS= 0.67540E-03 Markov E=    -402.1560024     t=   231434.6
Qu      59179 E=     -402.0520729467 steps=  850 RMS= 0.89197E-03 Markov E=    -402.1560024     t=   231437.7
Qu      59180 E=     3277.5195251247 steps=  655 RMS= 0.91723E-03 Markov E=    -402.0520729     t=   231440.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59181  did not converge
Qu      59181 E=   401910.8099629421 steps= 8260 RMS= 0.38656E-02 Markov E=    -402.0520729     t=   231478.3
Qu      59182 E=     -398.5761768941 steps=  508 RMS= 0.98894E-03 Markov E=    -402.0520729     t=   231479.9
Qu      59183 E=     -406.5969182848 steps=  977 RMS= 0.85139E-03 Markov E=    -402.0520729     t=   231483.6
Qu      59184 E=     -406.5302309722 steps=  639 RMS= 0.94257E-03 Markov E=    -406.5969183     t=   231485.7
Qu      59185 E=     -404.5052938303 steps=  432 RMS= 0.99649E-03 Markov E=    -406.5302310     t=   231487.0
Qu      59186 E=     -402.1560075045 steps=  569 RMS= 0.93928E-03 Markov E=    -406.5302310     t=   231488.8
Qu      59187 E=     -406.5969724341 steps=  508 RMS= 0.60884E-03 Markov E=    -406.5302310     t=   231490.4
Qu      59188 E=     -406.5969065756 steps=  320 RMS= 0.97404E-03 Markov E=    -406.5969724     t=   231491.2
Qu      59189 E=     -406.5969332986 steps=  372 RMS= 0.91186E-03 Markov E=    -406.5969066     t=   231492.2
Qu      59190 E=     -391.6691672080 steps=  794 RMS= 0.72996E-03 Markov E=    -406.5969333     t=   231495.0
Qu      59191 E=     -406.6415867309 steps=  784 RMS= 0.42284E-03 Markov E=    -406.5969333     t=   231497.7
Qu      59192 E=     -384.8052909484 steps=  531 RMS= 0.84357E-03 Markov E=    -406.6415867     t=   231499.4
Qu      59193 E=     -402.0519984837 steps=  626 RMS= 0.86661E-03 Markov E=    -406.6415867     t=   231501.5
Qu      59194 E=     -395.2973288315 steps=  501 RMS= 0.94727E-03 Markov E=    -406.6415867     t=   231503.0
Qu      59195 E=     -406.5969113600 steps=  593 RMS= 0.98831E-03 Markov E=    -406.6415867     t=   231504.9
Qu      59196 E=     -406.5969454767 steps=  477 RMS= 0.89335E-03 Markov E=    -406.5969114     t=   231506.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59197  did not converge
Qu      59197 E=   557881.4141394207 steps= 8595 RMS= 0.12359E-01 Markov E=    -406.5969455     t=   231545.6
Qu      59198 E=     -404.1073444648 steps=  429 RMS= 0.93040E-03 Markov E=    -406.5969455     t=   231546.8
Qu      59199 E=     -399.8561792393 steps=  418 RMS= 0.93960E-03 Markov E=    -406.5969455     t=   231548.0
Qu      59200 E=     -402.0526903226 steps=  599 RMS= 0.99891E-03 Markov E=    -406.5969455     t=   231550.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59201  did not converge
Qu      59201 E=     -389.2952280620 steps=  996 RMS= 0.39070E-01 Markov E=    -406.5969455     t=   231553.8
Qu      59202 E=     -406.9551878602 steps=  981 RMS= 0.73540E-03 Markov E=    -406.5969455     t=   231557.5
Qu      59203 E=     -399.7428640273 steps=  424 RMS= 0.88704E-03 Markov E=    -406.9551879     t=   231558.7
Qu      59204 E=     -402.1626749178 steps=  539 RMS= 0.90479E-03 Markov E=    -406.9551879     t=   231560.5
Qu      59205 E=     -388.1485861548 steps=  968 RMS= 0.91399E-03 Markov E=    -406.9551879     t=   231564.1
Qu      59206 E=     -384.9014539270 steps=  734 RMS= 0.95209E-03 Markov E=    -406.9551879     t=   231566.7
Qu      59207 E=     -402.1559970161 steps=  560 RMS= 0.93557E-03 Markov E=    -406.9551879     t=   231568.5
Qu      59208 E=     -402.1560090786 steps=  434 RMS= 0.96734E-03 Markov E=    -406.9551879     t=   231569.7
Qu      59209 E=     -393.1597443320 steps=  418 RMS= 0.98248E-03 Markov E=    -406.9551879     t=   231570.9
Qu      59210 E=     2977.0297422110 steps=  692 RMS= 0.93963E-03 Markov E=    -406.9551879     t=   231573.3
Qu      59211 E=     -387.8758565823 steps=  665 RMS= 0.96470E-03 Markov E=    -406.9551879     t=   231575.6
Qu      59212 E=     -406.9552249437 steps=  704 RMS= 0.95139E-03 Markov E=    -406.9551879     t=   231578.0
Qu      59213 E=     -402.1559978712 steps=  416 RMS= 0.90537E-03 Markov E=    -406.9552249     t=   231579.2
Qu      59214 E=     -393.6778993792 steps=  651 RMS= 0.87039E-03 Markov E=    -406.9552249     t=   231581.4
Qu      59215 E=     -406.9551385099 steps=  277 RMS= 0.97482E-03 Markov E=    -406.9552249     t=   231582.0
Qu      59216 E=     -406.9551719239 steps=  352 RMS= 0.81984E-03 Markov E=    -406.9551385     t=   231583.0
Qu      59217 E=     -402.1560060935 steps=  408 RMS= 0.98763E-03 Markov E=    -406.9551719     t=   231584.1
Qu      59218 E=     -397.6848588515 steps=  417 RMS= 0.83185E-03 Markov E=    -406.9551719     t=   231585.3
Qu      59219 E=     -393.2889476618 steps=  440 RMS= 0.99519E-03 Markov E=    -406.9551719     t=   231586.6
Qu      59220 E=     -390.0712595048 steps=  590 RMS= 0.88644E-03 Markov E=    -406.9551719     t=   231588.5
Qu      59221 E=     -386.6007565746 steps=  832 RMS= 0.91152E-03 Markov E=    -406.9551719     t=   231591.4
Qu      59222 E=     -406.9551646318 steps=  357 RMS= 0.89714E-03 Markov E=    -406.9551719     t=   231592.4
Qu      59223 E=     -402.1166215791 steps=  594 RMS= 0.93175E-03 Markov E=    -406.9551646     t=   231594.3
Qu      59224 E=     -392.1258210758 steps=  726 RMS= 0.99704E-03 Markov E=    -406.9551646     t=   231596.9
Qu      59225 E=     -404.8022403168 steps=  503 RMS= 0.91534E-03 Markov E=    -406.9551646     t=   231598.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59226  did not converge
Qu      59226 E=   407377.4729342512 steps= 8403 RMS= 0.53728E-02 Markov E=    -406.9551646     t=   231636.9
Qu      59227 E=     -402.1557263945 steps=  694 RMS= 0.73295E-03 Markov E=    -406.9551646     t=   231639.3
Qu      59228 E=     -402.1559053121 steps=  706 RMS= 0.86913E-03 Markov E=    -406.9551646     t=   231641.7
Qu      59229 E=     -389.2593719038 steps=  983 RMS= 0.93981E-03 Markov E=    -406.9551646     t=   231645.3
Qu      59230 E=     -402.1667858301 steps=  906 RMS= 0.82528E-03 Markov E=    -406.9551646     t=   231648.6
Qu      59231 E=     -406.2465401921 steps=  407 RMS= 0.73061E-03 Markov E=    -406.9551646     t=   231649.7
Qu      59232 E=     -406.2465230391 steps=  665 RMS= 0.87493E-03 Markov E=    -406.2465402     t=   231652.0
Qu      59233 E=     -405.2715870368 steps=  465 RMS= 0.87959E-03 Markov E=    -406.2465230     t=   231653.4
Qu      59234 E=     -398.5159534177 steps=  952 RMS= 0.98682E-03 Markov E=    -405.2715870     t=   231656.9
Qu      59235 E=     -392.6424770778 steps=  640 RMS= 0.87083E-03 Markov E=    -405.2715870     t=   231659.1
Qu      59236 E=     -392.6424422167 steps=  656 RMS= 0.99154E-03 Markov E=    -405.2715870     t=   231661.3
Qu      59237 E=     -405.5634878728 steps=  412 RMS= 0.93543E-03 Markov E=    -405.2715870     t=   231662.5
Qu      59238 E=     -405.5634301550 steps=  351 RMS= 0.99860E-03 Markov E=    -405.5634879     t=   231663.4
Qu      59239 E=     -402.4509969458 steps=  422 RMS= 0.98901E-03 Markov E=    -405.5634302     t=   231664.6
Qu      59240 E=     -402.4509592712 steps=  428 RMS= 0.96250E-03 Markov E=    -405.5634302     t=   231665.9
Qu      59241 E=     -405.5634790845 steps=  358 RMS= 0.87720E-03 Markov E=    -405.5634302     t=   231666.8
Qu      59242 E=     -392.0832482246 steps=  859 RMS= 0.66479E-03 Markov E=    -405.5634791     t=   231669.9
Qu      59243 E=     -402.4509896391 steps=  502 RMS= 0.96927E-03 Markov E=    -405.5634791     t=   231671.5
Qu      59244 E=     -382.9414491406 steps=  775 RMS= 0.78994E-03 Markov E=    -405.5634791     t=   231674.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59245  did not converge
Qu      59245 E=     -402.4305142085 steps=  989 RMS= 0.20064E-01 Markov E=    -405.5634791     t=   231678.0
Qu      59246 E=     -405.5634178911 steps=  365 RMS= 0.99346E-03 Markov E=    -405.5634791     t=   231679.0
Qu      59247 E=     -402.4558910386 steps=  768 RMS= 0.77179E-03 Markov E=    -405.5634179     t=   231681.7
Qu      59248 E=     -402.4509585176 steps=  578 RMS= 0.91853E-03 Markov E=    -405.5634179     t=   231683.6
Qu      59249 E=     -405.2715940989 steps=  491 RMS= 0.90994E-03 Markov E=    -405.5634179     t=   231685.1
Qu      59250 E=     -402.4510049591 steps=  510 RMS= 0.61812E-03 Markov E=    -405.5634179     t=   231686.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      59251 E=     -404.1073559119 steps=  432 RMS= 0.92363E-03 Markov E=    -405.5634179     t=   231687.9
Qu      59252 E=     -402.4534325402 steps=  482 RMS= 0.91387E-03 Markov E=    -405.5634179     t=   231689.4
Qu      59253 E=     -393.3312499716 steps=  601 RMS= 0.86921E-03 Markov E=    -402.4534325     t=   231691.3
Qu      59254 E=     -402.4534266354 steps=  391 RMS= 0.90302E-03 Markov E=    -402.4534325     t=   231692.4
Qu      59255 E=     -402.4534429167 steps=  468 RMS= 0.99835E-03 Markov E=    -402.4534266     t=   231693.8
Qu      59256 E=     -402.4534709340 steps=  587 RMS= 0.99059E-03 Markov E=    -402.4534429     t=   231695.7
Qu      59257 E=     -384.9094909819 steps=  518 RMS= 0.92762E-03 Markov E=    -402.4534709     t=   231697.3
Qu      59258 E=     -384.1815334347 steps=  719 RMS= 0.97999E-03 Markov E=    -402.4534709     t=   231699.7
Qu      59259 E=     -405.5634914646 steps=  488 RMS= 0.94667E-03 Markov E=    -402.4534709     t=   231701.2
Qu      59260 E=     -401.1830852639 steps=  425 RMS= 0.81873E-03 Markov E=    -405.5634915     t=   231702.4
Qu      59261 E=     -405.5634676994 steps=  400 RMS= 0.93130E-03 Markov E=    -405.5634915     t=   231703.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59262  did not converge
Qu      59262 E=   418585.1634214376 steps= 6159 RMS= 0.40283E-02 Markov E=    -405.5634677     t=   231731.3
Qu      59263 E=     -389.7389606424 steps=  889 RMS= 0.73209E-03 Markov E=    -405.5634677     t=   231734.5
Qu      59264 E=     -400.6321952692 steps=  590 RMS= 0.95020E-03 Markov E=    -405.5634677     t=   231736.4
Qu      59265 E=     2980.2698796396 steps=  827 RMS= 0.96003E-03 Markov E=    -405.5634677     t=   231739.4
Qu      59266 E=     -402.4534775552 steps=  613 RMS= 0.66989E-03 Markov E=    -405.5634677     t=   231741.4
Qu      59267 E=     -402.4534550436 steps=  465 RMS= 0.96277E-03 Markov E=    -402.4534776     t=   231742.7
Qu      59268 E=     -393.1382915347 steps=  618 RMS= 0.98472E-03 Markov E=    -402.4534550     t=   231744.7
Qu      59269 E=     -402.4534003536 steps=  420 RMS= 0.90844E-03 Markov E=    -402.4534550     t=   231745.9
Qu      59270 E=     -402.4534474696 steps=  358 RMS= 0.89286E-03 Markov E=    -402.4534004     t=   231746.9
Qu      59271 E=     -402.4534050251 steps=  437 RMS= 0.84707E-03 Markov E=    -402.4534475     t=   231748.1
Qu      59272 E=     -397.9859127647 steps=  484 RMS= 0.77884E-03 Markov E=    -402.4534050     t=   231749.6
Qu      59273 E=     -402.4693099429 steps=  506 RMS= 0.82487E-03 Markov E=    -402.4534050     t=   231751.1
Qu      59274 E=     -393.1541568589 steps=  695 RMS= 0.62404E-03 Markov E=    -402.4693099     t=   231753.5
Qu      59275 E=     -398.3945004705 steps=  844 RMS= 0.91417E-03 Markov E=    -402.4693099     t=   231756.5
Qu      59276 E=     -402.9180508048 steps=  638 RMS= 0.95095E-03 Markov E=    -402.4693099     t=   231758.7
Qu      59277 E=     -402.9178266136 steps=  486 RMS= 0.95879E-03 Markov E=    -402.9180508     t=   231760.2
Qu      59278 E=     -402.9180214084 steps=  622 RMS= 0.85647E-03 Markov E=    -402.9178266     t=   231762.2
Qu      59279 E=     -385.3405401317 steps=  500 RMS= 0.87111E-03 Markov E=    -402.9180214     t=   231763.7
Qu      59280 E=     -406.5922117741 steps=  734 RMS= 0.81383E-03 Markov E=    -402.9180214     t=   231766.3
Qu      59281 E=     -401.3213778769 steps=  641 RMS= 0.83294E-03 Markov E=    -406.5922118     t=   231768.5
Qu      59282 E=     -403.9259423845 steps=  419 RMS= 0.99980E-03 Markov E=    -406.5922118     t=   231769.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59283  did not converge
Qu      59283 E=     -384.6303698913 steps=  979 RMS= 0.39691E-01 Markov E=    -406.5922118     t=   231773.5
Qu      59284 E=     -402.9180185571 steps=  331 RMS= 0.77810E-03 Markov E=    -406.5922118     t=   231774.3
Qu      59285 E=     3334.7014772339 steps=  698 RMS= 0.98044E-03 Markov E=    -402.9180186     t=   231776.8
Qu      59286 E=     -398.4421962715 steps=  536 RMS= 0.94283E-03 Markov E=    -402.9180186     t=   231778.5
Qu      59287 E=     -392.9374747541 steps=  393 RMS= 0.96762E-03 Markov E=    -402.9180186     t=   231779.6
Qu      59288 E=     -406.6259174621 steps=  989 RMS= 0.46537E-03 Markov E=    -402.9180186     t=   231783.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59289  did not converge
Qu      59289 E=   557882.5702812853 steps= 7315 RMS= 0.81987E-02 Markov E=    -406.6259175     t=   231816.5
Qu      59290 E=     -391.1038084469 steps=  867 RMS= 0.85015E-03 Markov E=    -406.6259175     t=   231819.6
Qu      59291 E=     -402.9186234092 steps=  646 RMS= 0.94969E-03 Markov E=    -406.6259175     t=   231821.8
Qu      59292 E=     -398.4422051211 steps=  631 RMS= 0.86852E-03 Markov E=    -406.6259175     t=   231823.9
Qu      59293 E=     -402.9180310044 steps=  470 RMS= 0.93326E-03 Markov E=    -406.6259175     t=   231825.3
Qu      59294 E=     -402.9316262171 steps=  710 RMS= 0.81035E-03 Markov E=    -406.6259175     t=   231827.8
Qu      59295 E=     -402.9147199999 steps=  618 RMS= 0.77545E-03 Markov E=    -402.9316262     t=   231829.8
Qu      59296 E=     -398.9763102926 steps=  573 RMS= 0.99970E-03 Markov E=    -402.9147200     t=   231831.7
Qu      59297 E=     -402.0850092083 steps=  932 RMS= 0.97511E-03 Markov E=    -402.9147200     t=   231835.2
Qu      59298 E=     -402.9184966703 steps=  590 RMS= 0.89557E-03 Markov E=    -402.9147200     t=   231837.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59299  did not converge
Qu      59299 E=     -402.9146464011 steps=  975 RMS= 0.73527E-02 Markov E=    -402.9184967     t=   231840.9
Qu      59300 E=     -396.3327543409 steps=  819 RMS= 0.97224E-03 Markov E=    -402.9146464     t=   231843.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      59301 E=     -402.9147027310 steps=  620 RMS= 0.95371E-03 Markov E=    -402.9146464     t=   231846.0
Qu      59302 E=     -398.9762949950 steps=  657 RMS= 0.86590E-03 Markov E=    -402.9147027     t=   231848.3
Qu      59303 E=     -402.9016945890 steps=  693 RMS= 0.91124E-03 Markov E=    -402.9147027     t=   231850.7
Qu      59304 E=     -395.6421870467 steps=  812 RMS= 0.96755E-03 Markov E=    -402.9016946     t=   231853.5
Qu      59305 E=     -402.9017898758 steps=  461 RMS= 0.96503E-03 Markov E=    -402.9016946     t=   231854.9
Qu      59306 E=     -392.6794642390 steps=  795 RMS= 0.92186E-03 Markov E=    -402.9017899     t=   231857.7
Qu      59307 E=     -395.6980516669 steps=  832 RMS= 0.94131E-03 Markov E=    -402.9017899     t=   231860.6
Qu      59308 E=     -386.8778398720 steps=  766 RMS= 0.71353E-03 Markov E=    -402.9017899     t=   231863.3
Qu      59309 E=     -394.1577652438 steps=  588 RMS= 0.66794E-03 Markov E=    -402.9017899     t=   231865.2
Qu      59310 E=     -398.5963631759 steps=  870 RMS= 0.86593E-03 Markov E=    -402.9017899     t=   231868.3
Qu      59311 E=     -402.9018130912 steps=  371 RMS= 0.83433E-03 Markov E=    -402.9017899     t=   231869.3
Qu      59312 E=     -381.4784041226 steps=  631 RMS= 0.99045E-03 Markov E=    -402.9018131     t=   231871.4
Qu      59313 E=     -391.5008784401 steps=  721 RMS= 0.96344E-03 Markov E=    -402.9018131     t=   231873.9
Qu      59314 E=     -402.9017725541 steps=  420 RMS= 0.93955E-03 Markov E=    -402.9018131     t=   231875.1
Qu      59315 E=     -398.6773552881 steps=  726 RMS= 0.95675E-03 Markov E=    -402.9017726     t=   231877.7
Qu      59316 E=     -395.6983148477 steps=  611 RMS= 0.84506E-03 Markov E=    -402.9017726     t=   231879.7
Qu      59317 E=     -399.1889423073 steps=  697 RMS= 0.77688E-03 Markov E=    -402.9017726     t=   231882.1
Qu      59318 E=     -395.6983178654 steps=  508 RMS= 0.83490E-03 Markov E=    -402.9017726     t=   231883.7
Qu      59319 E=     -395.7028757935 steps=  747 RMS= 0.96849E-03 Markov E=    -402.9017726     t=   231886.3
Qu      59320 E=     -398.8509980087 steps=  461 RMS= 0.92618E-03 Markov E=    -402.9017726     t=   231887.6
Qu      59321 E=     -395.6683167375 steps=  680 RMS= 0.68270E-03 Markov E=    -402.9017726     t=   231890.0
Qu      59322 E=     -399.2207690469 steps=  481 RMS= 0.89291E-03 Markov E=    -402.9017726     t=   231891.4
Qu      59323 E=     -393.9904003069 steps=  675 RMS= 0.75387E-03 Markov E=    -402.9017726     t=   231893.7
Qu      59324 E=     -380.7179252803 steps=  839 RMS= 0.84591E-03 Markov E=    -402.9017726     t=   231896.7
Qu      59325 E=     -394.7310108741 steps=  835 RMS= 0.99117E-03 Markov E=    -402.9017726     t=   231899.7
Qu      59326 E=     -395.6724196785 steps=  806 RMS= 0.95490E-03 Markov E=    -402.9017726     t=   231902.5
Qu      59327 E=     -391.4181508628 steps=  603 RMS= 0.90481E-03 Markov E=    -402.9017726     t=   231904.5
Qu      59328 E=     -395.6478630523 steps=  632 RMS= 0.88235E-03 Markov E=    -402.9017726     t=   231906.6
Qu      59329 E=     -393.9057640542 steps=  687 RMS= 0.89935E-03 Markov E=    -402.9017726     t=   231908.9
Qu      59330 E=     -393.9478535354 steps=  666 RMS= 0.65114E-03 Markov E=    -402.9017726     t=   231911.2
Qu      59331 E=     -395.6478130743 steps=  741 RMS= 0.76376E-03 Markov E=    -402.9017726     t=   231913.8
Qu      59332 E=     -399.2395575936 steps=  685 RMS= 0.97353E-03 Markov E=    -402.9017726     t=   231916.1
Qu      59333 E=     -395.6995508012 steps=  659 RMS= 0.94799E-03 Markov E=    -402.9017726     t=   231918.3
Qu      59334 E=     -395.6478339773 steps=  650 RMS= 0.83856E-03 Markov E=    -402.9017726     t=   231920.5
Qu      59335 E=     -398.4507219339 steps=  838 RMS= 0.90831E-03 Markov E=    -402.9017726     t=   231923.4
Qu      59336 E=     -396.0585784534 steps=  477 RMS= 0.89024E-03 Markov E=    -402.9017726     t=   231924.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59337  did not converge
Qu      59337 E=     -381.1946381040 steps=  992 RMS= 0.19508E-02 Markov E=    -396.0585785     t=   231928.7
Qu      59338 E=     -378.9868935791 steps=  990 RMS= 0.92351E-03 Markov E=    -396.0585785     t=   231932.1
Qu      59339 E=     -392.5280585637 steps=  649 RMS= 0.77750E-03 Markov E=    -396.0585785     t=   231934.2
Qu      59340 E=     -402.9018051956 steps=  478 RMS= 0.88232E-03 Markov E=    -396.0585785     t=   231935.6
Qu      59341 E=     -402.9017636862 steps=  374 RMS= 0.88110E-03 Markov E=    -402.9018052     t=   231936.7
Qu      59342 E=     -389.4932384035 steps=  628 RMS= 0.80859E-03 Markov E=    -402.9017637     t=   231938.7
Qu      59343 E=     -399.2207554915 steps=  457 RMS= 0.89795E-03 Markov E=    -402.9017637     t=   231940.1
Qu      59344 E=     -395.6551342483 steps=  745 RMS= 0.79843E-03 Markov E=    -402.9017637     t=   231942.6
Qu      59345 E=     -391.3437243651 steps=  738 RMS= 0.77802E-03 Markov E=    -402.9017637     t=   231945.2
Qu      59346 E=     -403.4773460117 steps=  384 RMS= 0.98741E-03 Markov E=    -402.9017637     t=   231946.2
Qu      59347 E=     -403.3545903066 steps=  491 RMS= 0.73047E-03 Markov E=    -403.4773460     t=   231947.6
Qu      59348 E=     -388.9033101767 steps=  500 RMS= 0.94831E-03 Markov E=    -403.3545903     t=   231949.1
Qu      59349 E=     -399.2748150476 steps=  674 RMS= 0.97709E-03 Markov E=    -403.3545903     t=   231951.4
Qu      59350 E=     -389.0313253360 steps=  830 RMS= 0.69436E-03 Markov E=    -403.3545903     t=   231954.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      59351 E=     -403.4773894397 steps=  421 RMS= 0.87822E-03 Markov E=    -403.3545903     t=   231955.5
Qu      59352 E=     -384.7781092031 steps=  618 RMS= 0.96410E-03 Markov E=    -403.4773894     t=   231957.6
Qu      59353 E=     -390.7998196280 steps=  768 RMS= 0.78630E-03 Markov E=    -403.4773894     t=   231960.2
Qu      59354 E=     -391.6424137866 steps=  740 RMS= 0.87633E-03 Markov E=    -403.4773894     t=   231962.8
Qu      59355 E=     -393.8196700156 steps=  380 RMS= 0.91606E-03 Markov E=    -403.4773894     t=   231963.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59356  did not converge
Qu      59356 E=  1644854.0766987110 steps= 6057 RMS= 0.30455E-01 Markov E=    -403.4773894     t=   231990.8
Qu      59357 E=     -403.4773693740 steps=  311 RMS= 0.95884E-03 Markov E=    -403.4773894     t=   231991.7
Qu      59358 E=     -376.0433737581 steps=  836 RMS= 0.74212E-03 Markov E=    -403.4773694     t=   231994.6
Qu      59359 E=     -399.2748111987 steps=  500 RMS= 0.90767E-03 Markov E=    -403.4773694     t=   231996.1
Qu      59360 E=     -395.6982933210 steps=  502 RMS= 0.99757E-03 Markov E=    -403.4773694     t=   231997.7
Qu      59361 E=     -395.6983394423 steps=  462 RMS= 0.78789E-03 Markov E=    -403.4773694     t=   231999.1
Qu      59362 E=     -383.4326897174 steps=  723 RMS= 0.73040E-03 Markov E=    -403.4773694     t=   232001.6
Qu      59363 E=     -399.2748393520 steps=  590 RMS= 0.93534E-03 Markov E=    -403.4773694     t=   232003.5
Qu      59364 E=     -384.3681426143 steps=  800 RMS= 0.83888E-03 Markov E=    -403.4773694     t=   232006.2
Qu      59365 E=     -399.3495185615 steps=  641 RMS= 0.50773E-03 Markov E=    -403.4773694     t=   232008.4
Qu      59366 E=     -403.4773730804 steps=  463 RMS= 0.99984E-03 Markov E=    -403.4773694     t=   232009.7
Qu      59367 E=     -399.0487448784 steps=  736 RMS= 0.75273E-03 Markov E=    -403.4773731     t=   232012.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59368  did not converge
Qu      59368 E=   557879.7957658742 steps= 3881 RMS= 0.49441E-02 Markov E=    -403.4773731     t=   232029.7
Qu      59369 E=     -403.4773779858 steps=  501 RMS= 0.88149E-03 Markov E=    -403.4773731     t=   232031.2
Qu      59370 E=     -389.8879643693 steps=  513 RMS= 0.87993E-03 Markov E=    -403.4773780     t=   232032.7
Qu      59371 E=     -394.6345594286 steps=  710 RMS= 0.91639E-03 Markov E=    -403.4773780     t=   232035.1
Qu      59372 E=     -399.2922974308 steps=  506 RMS= 0.83488E-03 Markov E=    -403.4773780     t=   232036.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59373  did not converge
Qu      59373 E=   418585.6280478892 steps= 7003 RMS= 0.48530E-02 Markov E=    -403.4773780     t=   232068.3
Qu      59374 E=     -399.2922932776 steps=  474 RMS= 0.92488E-03 Markov E=    -403.4773780     t=   232069.7
Qu      59375 E=     -403.4773753209 steps=  374 RMS= 0.97040E-03 Markov E=    -403.4773780     t=   232070.7
Qu      59376 E=     2104.8317591902 steps=  755 RMS= 0.98240E-03 Markov E=    -403.4773753     t=   232073.4
Qu      59377 E=     -403.4773839596 steps=  331 RMS= 0.88136E-03 Markov E=    -403.4773753     t=   232074.3
Qu      59378 E=     -391.7734096545 steps= 1052 RMS= 0.80199E-03 Markov E=    -403.4773840     t=   232078.3
Qu      59379 E=     -403.4773913174 steps=  410 RMS= 0.93921E-03 Markov E=    -403.4773840     t=   232079.4
Qu      59380 E=     -399.2748255975 steps=  500 RMS= 0.84377E-03 Markov E=    -403.4773913     t=   232081.0
Qu      59381 E=     -399.2748085364 steps=  745 RMS= 0.69260E-03 Markov E=    -403.4773913     t=   232083.6
Qu      59382 E=     -395.7064228018 steps=  540 RMS= 0.70261E-03 Markov E=    -399.2748085     t=   232085.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59383  did not converge
Qu      59383 E=   165907.0016370903 steps= 3915 RMS= 0.21216E-02 Markov E=    -399.2748085     t=   232102.7
Qu      59384 E=     -390.5362773481 steps=  746 RMS= 0.68854E-03 Markov E=    -399.2748085     t=   232105.3
Qu      59385 E=     -395.6983457770 steps=  451 RMS= 0.90856E-03 Markov E=    -399.2748085     t=   232106.6
Qu      59386 E=     -399.2748158233 steps=  423 RMS= 0.90157E-03 Markov E=    -399.2748085     t=   232107.8
Qu      59387 E=     -395.6983029870 steps=  315 RMS= 0.92885E-03 Markov E=    -399.2748158     t=   232108.6
Qu      59388 E=     -399.3384728546 steps=  455 RMS= 0.75875E-03 Markov E=    -399.2748158     t=   232109.9
Qu      59389 E=     -395.7108372057 steps=  820 RMS= 0.98706E-03 Markov E=    -399.3384729     t=   232112.7
Qu      59390 E=     -400.8709819660 steps=  427 RMS= 0.75186E-03 Markov E=    -399.3384729     t=   232113.9
Qu      59391 E=     -397.7980556571 steps=  449 RMS= 0.92447E-03 Markov E=    -400.8709820     t=   232115.2
Qu      59392 E=     -396.5584422414 steps=  617 RMS= 0.92125E-03 Markov E=    -400.8709820     t=   232117.3
Qu      59393 E=     -397.2510562648 steps=  974 RMS= 0.97871E-03 Markov E=    -400.8709820     t=   232121.0
Qu      59394 E=     -396.4827091397 steps=  834 RMS= 0.73821E-03 Markov E=    -400.8709820     t=   232123.9
Qu      59395 E=     -396.7392685402 steps=  419 RMS= 0.98668E-03 Markov E=    -396.4827091     t=   232125.0
Qu      59396 E=     -396.7392922702 steps=  513 RMS= 0.99854E-03 Markov E=    -396.7392685     t=   232126.6
Qu      59397 E=     -396.7392915440 steps=  539 RMS= 0.94665E-03 Markov E=    -396.7392923     t=   232128.2
Qu      59398 E=     -396.7392203111 steps=  397 RMS= 0.97644E-03 Markov E=    -396.7392915     t=   232129.3
Qu      59399 E=     -396.7392289246 steps=  382 RMS= 0.99405E-03 Markov E=    -396.7392203     t=   232130.4
Qu      59400 E=     -396.7392657952 steps=  476 RMS= 0.98188E-03 Markov E=    -396.7392289     t=   232131.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      59401 E=     -396.7393174200 steps=  614 RMS= 0.69982E-03 Markov E=    -396.7392658     t=   232133.8
Qu      59402 E=     -396.7392900689 steps=  392 RMS= 0.92350E-03 Markov E=    -396.7393174     t=   232134.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59403  did not converge
Qu      59403 E=   418584.6043918411 steps= 6029 RMS= 0.34128E-02 Markov E=    -396.7392901     t=   232162.3
Qu      59404 E=     -386.2847209869 steps=  477 RMS= 0.89516E-03 Markov E=    -396.7392901     t=   232163.7
Qu      59405 E=     -396.7392739067 steps=  683 RMS= 0.97017E-03 Markov E=    -396.7392901     t=   232166.0
Qu      59406 E=     -396.7392927869 steps=  454 RMS= 0.77195E-03 Markov E=    -396.7392739     t=   232167.3
Qu      59407 E=     -396.7392861779 steps=  388 RMS= 0.87662E-03 Markov E=    -396.7392928     t=   232168.3
Qu      59408 E=     -396.7392483776 steps=  421 RMS= 0.90365E-03 Markov E=    -396.7392862     t=   232169.5
Qu      59409 E=     -394.2405138170 steps=  662 RMS= 0.69460E-03 Markov E=    -396.7392484     t=   232171.7
Qu      59410 E=     -394.2077484332 steps=  437 RMS= 0.93488E-03 Markov E=    -394.2405138     t=   232173.0
Qu      59411 E=     -388.2854254324 steps=  799 RMS= 0.48850E-03 Markov E=    -394.2077484     t=   232175.8
WARNING - Quench   59412  did not converge
Qu      59412 E=  1644860.6387212650 steps=10000 RMS=  2.9033     Markov E=    -394.2077484     t=   232221.4
Qu      59413 E=     -393.9123494822 steps=  436 RMS= 0.92431E-03 Markov E=    -394.2077484     t=   232222.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59414  did not converge
Qu      59414 E=   557893.1440282466 steps= 5274 RMS= 0.16793E-01 Markov E=    -393.9123495     t=   232246.7
Qu      59415 E=     -393.5820199763 steps=  690 RMS= 0.84282E-03 Markov E=    -393.9123495     t=   232249.1
Qu      59416 E=     -393.5820581847 steps=  432 RMS= 0.88499E-03 Markov E=    -393.5820200     t=   232250.4
Qu      59417 E=     -376.1349339136 steps=  544 RMS= 0.94893E-03 Markov E=    -393.5820582     t=   232252.1
Qu      59418 E=     -394.9513575679 steps=  436 RMS= 0.99623E-03 Markov E=    -393.5820582     t=   232253.3
Qu      59419 E=     -394.9513419728 steps=  423 RMS= 0.77538E-03 Markov E=    -394.9513576     t=   232254.5
Qu      59420 E=     -394.2218580077 steps=  743 RMS= 0.81701E-03 Markov E=    -394.9513420     t=   232257.1
Qu      59421 E=     -394.2077920765 steps=  481 RMS= 0.82014E-03 Markov E=    -394.2218580     t=   232258.5
Qu      59422 E=     -394.2077664546 steps=  428 RMS= 0.90580E-03 Markov E=    -394.2077921     t=   232259.8
Qu      59423 E=     -394.2077916208 steps=  501 RMS= 0.74987E-03 Markov E=    -394.2077665     t=   232261.3
Qu      59424 E=     -394.2077652871 steps=  596 RMS= 0.81681E-03 Markov E=    -394.2077916     t=   232263.3
Qu      59425 E=     -394.2078029626 steps=  423 RMS= 0.98883E-03 Markov E=    -394.2077653     t=   232264.5
Qu      59426 E=     -381.5822364697 steps=  484 RMS= 0.90150E-03 Markov E=    -394.2078030     t=   232265.9
Qu      59427 E=     -394.2077841568 steps=  472 RMS= 0.92455E-03 Markov E=    -394.2078030     t=   232267.3
Qu      59428 E=     -394.2077610519 steps=  461 RMS= 0.91662E-03 Markov E=    -394.2077842     t=   232268.7
Qu      59429 E=     -394.2077938314 steps=  444 RMS= 0.89975E-03 Markov E=    -394.2077611     t=   232270.0
Qu      59430 E=     -394.2077223227 steps=  382 RMS= 0.89204E-03 Markov E=    -394.2077938     t=   232271.0
Qu      59431 E=     -394.2077400514 steps=  618 RMS= 0.85316E-03 Markov E=    -394.2077223     t=   232273.0
Qu      59432 E=     -394.2078002396 steps=  547 RMS= 0.95741E-03 Markov E=    -394.2077401     t=   232274.8
Qu      59433 E=     -394.2077887943 steps=  455 RMS= 0.89286E-03 Markov E=    -394.2078002     t=   232276.1
Qu      59434 E=     -394.2078045005 steps=  655 RMS= 0.99625E-03 Markov E=    -394.2077888     t=   232278.3
Qu      59435 E=     -381.4037139044 steps=  578 RMS= 0.97179E-03 Markov E=    -394.2078045     t=   232280.2
Qu      59436 E=     -391.7321658486 steps=  717 RMS= 0.83308E-03 Markov E=    -394.2078045     t=   232282.6
Qu      59437 E=     -394.2077864796 steps=  483 RMS= 0.97987E-03 Markov E=    -394.2078045     t=   232284.1
Qu      59438 E=     -394.2077620523 steps=  427 RMS= 0.94690E-03 Markov E=    -394.2077865     t=   232285.3
Qu      59439 E=     -394.2076522376 steps=  385 RMS= 0.86959E-03 Markov E=    -394.2077621     t=   232286.3
Qu      59440 E=     -394.2077432336 steps=  424 RMS= 0.98873E-03 Markov E=    -394.2076522     t=   232287.5
Qu      59441 E=     -396.7918041230 steps=  691 RMS= 0.72450E-03 Markov E=    -394.2077432     t=   232289.9
Qu      59442 E=     -387.5508674239 steps= 1078 RMS= 0.77247E-03 Markov E=    -396.7918041     t=   232294.0
Qu      59443 E=     4455.6509415206 steps=  995 RMS= 0.94982E-03 Markov E=    -396.7918041     t=   232297.7
Qu      59444 E=     -396.7061196245 steps=  605 RMS= 0.98715E-03 Markov E=    -396.7918041     t=   232299.7
Qu      59445 E=     -396.7917794238 steps=  453 RMS= 0.95295E-03 Markov E=    -396.7061196     t=   232301.0
Qu      59446 E=     -396.6926082066 steps=  435 RMS= 0.85683E-03 Markov E=    -396.7917794     t=   232302.2
Qu      59447 E=     -396.7500678226 steps=  710 RMS= 0.85811E-03 Markov E=    -396.6926082     t=   232304.7
Qu      59448 E=     -388.2747066643 steps= 1220 RMS= 0.86129E-03 Markov E=    -396.7500678     t=   232309.2
Qu      59449 E=     -396.7393053203 steps=  546 RMS= 0.81190E-03 Markov E=    -396.7500678     t=   232310.9
Qu      59450 E=     -396.7393004946 steps=  395 RMS= 0.86846E-03 Markov E=    -396.7393053     t=   232312.0
Acceptance ratio for previous     50 steps=  0.7600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      59451 E=     -396.7488598005 steps=  520 RMS= 0.89688E-03 Markov E=    -396.7393005     t=   232313.6
Qu      59452 E=     -396.7392883621 steps=  467 RMS= 0.86802E-03 Markov E=    -396.7488598     t=   232315.0
Qu      59453 E=     -396.7392889625 steps=  486 RMS= 0.84871E-03 Markov E=    -396.7392884     t=   232316.5
Qu      59454 E=     -396.6925812605 steps=  667 RMS= 0.89390E-03 Markov E=    -396.7392890     t=   232318.8
Qu      59455 E=     -396.6926096593 steps=  495 RMS= 0.87410E-03 Markov E=    -396.6925813     t=   232320.3
Qu      59456 E=     -396.7141088853 steps=  753 RMS= 0.99679E-03 Markov E=    -396.6926097     t=   232322.9
Qu      59457 E=     -396.7392529657 steps=  641 RMS= 0.89047E-03 Markov E=    -396.7141089     t=   232325.0
Qu      59458 E=     -383.3329429050 steps=  701 RMS= 0.91531E-03 Markov E=    -396.7392530     t=   232327.4
Qu      59459 E=     -396.2802664384 steps=  572 RMS= 0.98069E-03 Markov E=    -396.7392530     t=   232329.2
Qu      59460 E=     -391.1816553240 steps=  640 RMS= 0.81911E-03 Markov E=    -396.2802664     t=   232331.4
Qu      59461 E=     -391.8335907891 steps=  653 RMS= 0.60095E-03 Markov E=    -396.2802664     t=   232333.6
Qu      59462 E=     -396.2802070670 steps=  727 RMS= 0.95253E-03 Markov E=    -396.2802664     t=   232336.1
Qu      59463 E=     -396.2802110129 steps=  421 RMS= 0.80161E-03 Markov E=    -396.2802071     t=   232337.3
Qu      59464 E=     2110.2553856356 steps=  468 RMS= 0.84778E-03 Markov E=    -396.2802110     t=   232338.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59465  did not converge
Qu      59465 E=  1644852.7424417200 steps= 9171 RMS= 0.42671E-01 Markov E=    -396.2802110     t=   232380.4
Qu      59466 E=     -391.2169588587 steps=  795 RMS= 0.79713E-03 Markov E=    -396.2802110     t=   232383.2
WARNING - Quench   59467  did not converge
Qu      59467 E=  1014869.0367704190 steps=10000 RMS= 0.18160     Markov E=    -396.2802110     t=   232428.6
Qu      59468 E=     -396.2802450911 steps=  643 RMS= 0.89845E-03 Markov E=    -396.2802110     t=   232430.7
Qu      59469 E=     -396.2802143590 steps=  395 RMS= 0.83612E-03 Markov E=    -396.2802451     t=   232431.8
Qu      59470 E=     -378.6907552697 steps=  739 RMS= 0.90618E-03 Markov E=    -396.2802144     t=   232434.2
Qu      59471 E=     -396.2802577364 steps=  600 RMS= 0.93425E-03 Markov E=    -396.2802144     t=   232436.2
Qu      59472 E=     -396.2954679541 steps=  597 RMS= 0.99754E-03 Markov E=    -396.2802577     t=   232438.2
Qu      59473 E=     -396.2802279181 steps=  398 RMS= 0.99758E-03 Markov E=    -396.2954680     t=   232439.3
Qu      59474 E=     -396.2802545244 steps=  390 RMS= 0.91602E-03 Markov E=    -396.2802279     t=   232440.3
Qu      59475 E=     -394.2847358376 steps=  635 RMS= 0.92220E-03 Markov E=    -396.2802545     t=   232442.5
Qu      59476 E=     -396.2802677372 steps=  527 RMS= 0.64260E-03 Markov E=    -396.2802545     t=   232444.1
Qu      59477 E=     -396.2802597084 steps=  454 RMS= 0.97003E-03 Markov E=    -396.2802677     t=   232445.4
Qu      59478 E=     -387.5577802316 steps=  965 RMS= 0.88662E-03 Markov E=    -396.2802597     t=   232448.9
Qu      59479 E=     -396.2340684789 steps=  681 RMS= 0.79273E-03 Markov E=    -396.2802597     t=   232451.3
Qu      59480 E=     -397.4374258095 steps= 1119 RMS= 0.86037E-03 Markov E=    -396.2340685     t=   232455.6
Qu      59481 E=     -392.6558819948 steps=  490 RMS= 0.88145E-03 Markov E=    -397.4374258     t=   232457.0
Qu      59482 E=     -397.4374630004 steps=  480 RMS= 0.80533E-03 Markov E=    -397.4374258     t=   232458.4
Qu      59483 E=     -392.8629510002 steps=  518 RMS= 0.94787E-03 Markov E=    -397.4374630     t=   232460.0
Qu      59484 E=     -385.2524796417 steps=  861 RMS= 0.82314E-03 Markov E=    -397.4374630     t=   232463.0
Qu      59485 E=     -393.5660822122 steps=  439 RMS= 0.87311E-03 Markov E=    -397.4374630     t=   232464.2
WARNING - Quench   59486  did not converge
Qu      59486 E=  1014864.4950662700 steps=10000 RMS= 0.91573E-01 Markov E=    -397.4374630     t=   232509.9
Qu      59487 E=     -397.4374271186 steps=  380 RMS= 0.97583E-03 Markov E=    -397.4374630     t=   232510.9
Qu      59488 E=     -397.4893612709 steps=  405 RMS= 0.91136E-03 Markov E=    -397.4374271     t=   232512.0
Qu      59489 E=     -385.2349172710 steps=  796 RMS= 0.82048E-03 Markov E=    -397.4893613     t=   232514.8
Qu      59490 E=     -386.7854121268 steps=  752 RMS= 0.95217E-03 Markov E=    -397.4893613     t=   232517.4
Qu      59491 E=     -392.5701891974 steps=  400 RMS= 0.95551E-03 Markov E=    -397.4893613     t=   232518.5
Qu      59492 E=     -394.4245831544 steps=  501 RMS= 0.98428E-03 Markov E=    -397.4893613     t=   232520.0
Qu      59493 E=     -394.2003096392 steps=  390 RMS= 0.90455E-03 Markov E=    -397.4893613     t=   232521.1
Qu      59494 E=     -397.4893755277 steps=  471 RMS= 0.94496E-03 Markov E=    -397.4893613     t=   232522.5
Qu      59495 E=     -390.1998015108 steps=  522 RMS= 0.98909E-03 Markov E=    -397.4893755     t=   232524.1
Qu      59496 E=     -384.9750361620 steps=  890 RMS= 0.84336E-03 Markov E=    -397.4893755     t=   232527.2
Qu      59497 E=     -392.1670908013 steps=  380 RMS= 0.90560E-03 Markov E=    -397.4893755     t=   232528.2
Qu      59498 E=     -392.6558446883 steps=  843 RMS= 0.79931E-03 Markov E=    -397.4893755     t=   232531.2
Qu      59499 E=     -390.2240810689 steps=  692 RMS= 0.97564E-03 Markov E=    -397.4893755     t=   232533.5
Qu      59500 E=     -379.3651818277 steps=  473 RMS= 0.97233E-03 Markov E=    -397.4893755     t=   232534.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      59501 E=     -394.2002599055 steps=  395 RMS= 0.86169E-03 Markov E=    -397.4893755     t=   232536.0
Qu      59502 E=     -397.4374673880 steps=  427 RMS= 0.80820E-03 Markov E=    -397.4893755     t=   232537.2
Qu      59503 E=     -390.4012968199 steps=  490 RMS= 0.77672E-03 Markov E=    -397.4374674     t=   232538.6
Qu      59504 E=     -381.6041171538 steps= 1234 RMS= 0.81184E-03 Markov E=    -397.4374674     t=   232543.2
Qu      59505 E=     -387.8468451459 steps=  705 RMS= 0.87173E-03 Markov E=    -397.4374674     t=   232545.6
Qu      59506 E=     -390.1680732782 steps=  697 RMS= 0.83371E-03 Markov E=    -397.4374674     t=   232548.1
Qu      59507 E=     -397.2520022862 steps=  601 RMS= 0.98522E-03 Markov E=    -397.4374674     t=   232550.0
Qu      59508 E=     -394.4245664948 steps=  471 RMS= 0.61831E-03 Markov E=    -397.4374674     t=   232551.4
Qu      59509 E=     -389.3160544606 steps=  739 RMS= 0.85610E-03 Markov E=    -397.4374674     t=   232554.0
Qu      59510 E=     -390.6415685621 steps=  466 RMS= 0.99706E-03 Markov E=    -397.4374674     t=   232555.3
Qu      59511 E=     -392.4479030284 steps=  912 RMS= 0.92521E-03 Markov E=    -397.4374674     t=   232558.7
Qu      59512 E=     -388.6974141030 steps=  514 RMS= 0.74856E-03 Markov E=    -397.4374674     t=   232560.3
Qu      59513 E=     -388.6973824780 steps=  511 RMS= 0.83102E-03 Markov E=    -397.4374674     t=   232561.8
Qu      59514 E=     -397.4374517716 steps=  411 RMS= 0.90184E-03 Markov E=    -397.4374674     t=   232563.0
Qu      59515 E=     -397.4374351689 steps=  409 RMS= 0.99842E-03 Markov E=    -397.4374518     t=   232564.1
WARNING - Quench   59516  did not converge
Qu      59516 E=   407371.0436718331 steps=10000 RMS= 0.10268     Markov E=    -397.4374352     t=   232609.6
Qu      59517 E=     -383.7901436299 steps=  482 RMS= 0.79100E-03 Markov E=    -397.4374352     t=   232611.0
Qu      59518 E=     -397.4374435355 steps=  412 RMS= 0.86177E-03 Markov E=    -397.4374352     t=   232612.1
Qu      59519 E=     -393.8206428906 steps=  757 RMS= 0.95955E-03 Markov E=    -397.4374435     t=   232614.7
Qu      59520 E=     -397.4374499458 steps=  387 RMS= 0.69121E-03 Markov E=    -397.4374435     t=   232615.8
Qu      59521 E=     -397.0048638760 steps=  797 RMS= 0.78393E-03 Markov E=    -397.4374499     t=   232618.6
Qu      59522 E=     -383.2781497342 steps=  787 RMS= 0.92215E-03 Markov E=    -397.0048639     t=   232621.4
Qu      59523 E=     -397.0098383618 steps=  728 RMS= 0.86573E-03 Markov E=    -397.0048639     t=   232623.9
Qu      59524 E=     3001.4804426772 steps=  861 RMS= 0.57492E-03 Markov E=    -397.0098384     t=   232627.1
Qu      59525 E=     -394.8118117846 steps=  830 RMS= 0.98270E-03 Markov E=    -397.0098384     t=   232630.1
Qu      59526 E=     -397.0048547900 steps=  408 RMS= 0.86010E-03 Markov E=    -397.0098384     t=   232631.2
Qu      59527 E=     -394.7318435764 steps=  386 RMS= 0.77815E-03 Markov E=    -397.0048548     t=   232632.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59528  did not converge
Qu      59528 E=     -396.3902241364 steps=  990 RMS= 0.12822E-01 Markov E=    -397.0048548     t=   232636.0
Qu      59529 E=     -397.0048483837 steps=  681 RMS= 0.99938E-03 Markov E=    -397.0048548     t=   232638.3
Qu      59530 E=     -397.0048409577 steps=  351 RMS= 0.80789E-03 Markov E=    -397.0048484     t=   232639.2
Qu      59531 E=     -397.0048841078 steps=  558 RMS= 0.92674E-03 Markov E=    -397.0048410     t=   232641.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59532  did not converge
Qu      59532 E=     3265.0041769717 steps=  989 RMS= 0.12963     Markov E=    -397.0048841     t=   232644.8
Qu      59533 E=     -397.0048664767 steps=  526 RMS= 0.83849E-03 Markov E=    -397.0048841     t=   232646.4
Qu      59534 E=     -382.8264307010 steps=  668 RMS= 0.92166E-03 Markov E=    -397.0048665     t=   232648.7
Qu      59535 E=     -397.0048239088 steps=  451 RMS= 0.93344E-03 Markov E=    -397.0048665     t=   232650.0
Qu      59536 E=     -397.0048008287 steps=  415 RMS= 0.95934E-03 Markov E=    -397.0048239     t=   232651.1
Qu      59537 E=     -391.9454723979 steps=  588 RMS= 0.98950E-03 Markov E=    -397.0048008     t=   232653.0
Qu      59538 E=     -385.0679383298 steps=  745 RMS= 0.86717E-03 Markov E=    -397.0048008     t=   232655.5
Qu      59539 E=     -394.7318358439 steps=  327 RMS= 0.89212E-03 Markov E=    -397.0048008     t=   232656.3
Qu      59540 E=     -395.5289952245 steps=  463 RMS= 0.90731E-03 Markov E=    -394.7318358     t=   232657.6
Qu      59541 E=     -389.5008635083 steps=  536 RMS= 0.98707E-03 Markov E=    -395.5289952     t=   232659.2
Qu      59542 E=     -395.5289907271 steps=  443 RMS= 0.86775E-03 Markov E=    -395.5289952     t=   232660.5
Qu      59543 E=     -381.0032700154 steps=  624 RMS= 0.95872E-03 Markov E=    -395.5289907     t=   232662.4
Qu      59544 E=     -384.1119280407 steps=  625 RMS= 0.80681E-03 Markov E=    -395.5289907     t=   232664.4
Qu      59545 E=     -389.9276005750 steps=  612 RMS= 0.87982E-03 Markov E=    -395.5289907     t=   232666.4
Qu      59546 E=     -395.5288909744 steps=  328 RMS= 0.99786E-03 Markov E=    -395.5289907     t=   232667.3
Qu      59547 E=     -390.7972427450 steps=  544 RMS= 0.91194E-03 Markov E=    -395.5288910     t=   232669.0
Qu      59548 E=     -389.5007588947 steps=  462 RMS= 0.90164E-03 Markov E=    -395.5288910     t=   232670.3
Qu      59549 E=     -393.9269792889 steps=  798 RMS= 0.79360E-03 Markov E=    -395.5288910     t=   232673.2
Qu      59550 E=     -393.9519190922 steps=  832 RMS= 0.86016E-03 Markov E=    -393.9269793     t=   232676.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      59551 E=     3307.1418698647 steps=  772 RMS= 0.99263E-03 Markov E=    -393.9519191     t=   232678.8
Qu      59552 E=     -393.9519122959 steps=  544 RMS= 0.94187E-03 Markov E=    -393.9519191     t=   232680.5
Qu      59553 E=     -393.9518734302 steps=  608 RMS= 0.95457E-03 Markov E=    -393.9519123     t=   232682.5
Qu      59554 E=     -393.9517691774 steps=  377 RMS= 0.88646E-03 Markov E=    -393.9518734     t=   232683.5
Qu      59555 E=     -393.9519107903 steps=  639 RMS= 0.86820E-03 Markov E=    -393.9517692     t=   232685.6
Qu      59556 E=     -393.7751744294 steps=  801 RMS= 0.99032E-03 Markov E=    -393.9519108     t=   232688.4
Qu      59557 E=     -392.1167761539 steps=  420 RMS= 0.83944E-03 Markov E=    -393.7751744     t=   232689.6
Qu      59558 E=     -393.7751702606 steps=  418 RMS= 0.96094E-03 Markov E=    -393.7751744     t=   232690.8
Qu      59559 E=     -382.7779495336 steps=  603 RMS= 0.86533E-03 Markov E=    -393.7751703     t=   232692.7
Qu      59560 E=     -389.5008297716 steps=  417 RMS= 0.84056E-03 Markov E=    -393.7751703     t=   232693.9
Qu      59561 E=     -381.7419324070 steps=  719 RMS= 0.96064E-03 Markov E=    -393.7751703     t=   232696.4
Qu      59562 E=     -393.9269806519 steps=  384 RMS= 0.78384E-03 Markov E=    -393.7751703     t=   232697.4
Qu      59563 E=     -391.3327296605 steps=  456 RMS= 0.97136E-03 Markov E=    -393.9269807     t=   232698.7
Qu      59564 E=     -381.2394845621 steps=  704 RMS= 0.84489E-03 Markov E=    -393.9269807     t=   232701.0
Qu      59565 E=     -395.5289579919 steps=  381 RMS= 0.94416E-03 Markov E=    -393.9269807     t=   232702.0
Qu      59566 E=     2988.2551115126 steps=  848 RMS= 0.62850E-03 Markov E=    -395.5289580     t=   232705.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59567  did not converge
Qu      59567 E=     3294.2173728536 steps=  994 RMS= 0.96104E-01 Markov E=    -395.5289580     t=   232708.6
Qu      59568 E=     -395.5290014431 steps=  905 RMS= 0.71479E-03 Markov E=    -395.5289580     t=   232711.9
Qu      59569 E=     -395.7060984915 steps=  510 RMS= 0.95529E-03 Markov E=    -395.5290014     t=   232713.5
Qu      59570 E=     -389.9297706693 steps=  612 RMS= 0.98942E-03 Markov E=    -395.7060985     t=   232715.5
Qu      59571 E=     -386.7799404238 steps=  761 RMS= 0.90949E-03 Markov E=    -395.7060985     t=   232718.1
Qu      59572 E=     -395.9558641126 steps=  504 RMS= 0.98962E-03 Markov E=    -395.7060985     t=   232719.6
Qu      59573 E=     -394.0454705394 steps=  692 RMS= 0.96881E-03 Markov E=    -395.9558641     t=   232722.0
Qu      59574 E=     -395.9558435386 steps=  756 RMS= 0.86216E-03 Markov E=    -395.9558641     t=   232724.6
Qu      59575 E=     -395.9558848987 steps=  501 RMS= 0.82282E-03 Markov E=    -395.9558435     t=   232726.1
Qu      59576 E=     -392.1673678793 steps=  646 RMS= 0.77243E-03 Markov E=    -395.9558849     t=   232728.3
Qu      59577 E=     -395.9557992583 steps=  590 RMS= 0.98527E-03 Markov E=    -395.9558849     t=   232730.1
Qu      59578 E=     -383.6048087402 steps=  432 RMS= 0.91800E-03 Markov E=    -395.9557993     t=   232731.4
Qu      59579 E=     -382.2673818345 steps=  733 RMS= 0.64557E-03 Markov E=    -395.9557993     t=   232733.8
Qu      59580 E=     -389.6970949363 steps=  802 RMS= 0.98783E-03 Markov E=    -395.9557993     t=   232736.6
WARNING - Quench   59581  did not converge
Qu      59581 E=   971445.3477291225 steps=10000 RMS=  2.8274     Markov E=    -395.9557993     t=   232782.3
Qu      59582 E=     -384.9466631498 steps=  843 RMS= 0.91022E-03 Markov E=    -395.9557993     t=   232785.3
Qu      59583 E=     -383.2249880639 steps=  855 RMS= 0.80903E-03 Markov E=    -395.9557993     t=   232788.2
Qu      59584 E=     -395.9558132712 steps=  537 RMS= 0.90261E-03 Markov E=    -395.9557993     t=   232789.9
Qu      59585 E=     -395.9558480849 steps=  472 RMS= 0.94432E-03 Markov E=    -395.9558133     t=   232791.3
Qu      59586 E=     4459.1569499740 steps= 1004 RMS= 0.74667E-03 Markov E=    -395.9558481     t=   232794.9
Qu      59587 E=     -389.6619069052 steps=  767 RMS= 0.92530E-03 Markov E=    -395.9558481     t=   232797.6
Qu      59588 E=     2079.1888878136 steps=  594 RMS= 0.80527E-03 Markov E=    -395.9558481     t=   232799.4
Qu      59589 E=     -395.9558525747 steps=  378 RMS= 0.76109E-03 Markov E=    -395.9558481     t=   232800.4
Qu      59590 E=     -395.7713995736 steps=  578 RMS= 0.84285E-03 Markov E=    -395.9558526     t=   232802.3
Qu      59591 E=     -393.1398772084 steps=  403 RMS= 0.96600E-03 Markov E=    -395.9558526     t=   232803.4
Qu      59592 E=     -395.9558638226 steps=  459 RMS= 0.79838E-03 Markov E=    -395.9558526     t=   232804.7
Qu      59593 E=     -389.6631772792 steps=  499 RMS= 0.73075E-03 Markov E=    -395.9558638     t=   232806.2
Qu      59594 E=     4459.1569576505 steps=  579 RMS= 0.93977E-03 Markov E=    -395.9558638     t=   232808.0
Qu      59595 E=     -391.3372625022 steps=  905 RMS= 0.91487E-03 Markov E=    -395.9558638     t=   232811.1
Qu      59596 E=     -375.0609809348 steps=  760 RMS= 0.85326E-03 Markov E=    -395.9558638     t=   232813.7
Qu      59597 E=     -379.7782789839 steps=  524 RMS= 0.67888E-03 Markov E=    -395.9558638     t=   232815.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59598  did not converge
Qu      59598 E=     -380.3827367160 steps=  992 RMS= 0.68540E-01 Markov E=    -395.9558638     t=   232818.8
Qu      59599 E=     -395.9558471484 steps=  444 RMS= 0.91413E-03 Markov E=    -395.9558638     t=   232820.1
Qu      59600 E=     -389.6623834499 steps=  699 RMS= 0.77438E-03 Markov E=    -395.9558471     t=   232822.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      59601 E=     -391.8276269889 steps=  742 RMS= 0.85153E-03 Markov E=    -389.6623834     t=   232825.0
Qu      59602 E=     -381.4877495562 steps=  776 RMS= 0.86266E-03 Markov E=    -391.8276270     t=   232827.6
Qu      59603 E=     -387.5528153827 steps=  556 RMS= 0.96027E-03 Markov E=    -391.8276270     t=   232829.3
Qu      59604 E=     -385.0412903870 steps=  977 RMS= 0.73293E-03 Markov E=    -391.8276270     t=   232832.8
Qu      59605 E=     -392.1673592216 steps=  589 RMS= 0.86347E-03 Markov E=    -391.8276270     t=   232834.7
Qu      59606 E=     -390.4728915301 steps=  656 RMS= 0.99475E-03 Markov E=    -392.1673592     t=   232836.9
Qu      59607 E=     -392.1673336099 steps=  602 RMS= 0.90022E-03 Markov E=    -392.1673592     t=   232838.9
Qu      59608 E=     -387.8663795160 steps=  732 RMS= 0.65888E-03 Markov E=    -392.1673336     t=   232841.3
Qu      59609 E=     -389.9846237671 steps=  462 RMS= 0.92031E-03 Markov E=    -392.1673336     t=   232842.6
Qu      59610 E=     -390.0319636030 steps=  632 RMS= 0.93095E-03 Markov E=    -389.9846238     t=   232844.7
Qu      59611 E=     -379.8779812381 steps=  586 RMS= 0.82691E-03 Markov E=    -390.0319636     t=   232846.6
Qu      59612 E=     -387.1286209775 steps= 1240 RMS= 0.99344E-03 Markov E=    -390.0319636     t=   232851.3
Qu      59613 E=     -389.9744518017 steps=  422 RMS= 0.90177E-03 Markov E=    -390.0319636     t=   232852.5
Qu      59614 E=     -379.4675974049 steps= 1177 RMS= 0.98576E-03 Markov E=    -389.9744518     t=   232856.8
Qu      59615 E=     -390.0543587215 steps=  474 RMS= 0.96636E-03 Markov E=    -389.9744518     t=   232858.1
Qu      59616 E=     -391.0205844072 steps=  528 RMS= 0.92238E-03 Markov E=    -390.0543587     t=   232859.8
Qu      59617 E=     -390.9129748558 steps=  734 RMS= 0.75868E-03 Markov E=    -391.0205844     t=   232862.4
Qu      59618 E=     -390.9129572879 steps=  422 RMS= 0.91913E-03 Markov E=    -390.9129749     t=   232863.5
Qu      59619 E=     3005.8127621645 steps=  887 RMS= 0.92999E-03 Markov E=    -390.9129573     t=   232866.7
Qu      59620 E=     -390.9130233124 steps=  488 RMS= 0.56236E-03 Markov E=    -390.9129573     t=   232868.2
Qu      59621 E=     -387.5986645146 steps=  667 RMS= 0.96980E-03 Markov E=    -390.9130233     t=   232870.4
Qu      59622 E=     -390.9129022606 steps=  793 RMS= 0.75062E-03 Markov E=    -390.9130233     t=   232873.2
Qu      59623 E=     -390.5336541232 steps=  789 RMS= 0.77133E-03 Markov E=    -390.9129023     t=   232876.0
Qu      59624 E=     -380.2532557670 steps=  723 RMS= 0.77500E-03 Markov E=    -390.5336541     t=   232878.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59625  did not converge
Qu      59625 E=     -398.3609370596 steps=  989 RMS= 0.87524E-01 Markov E=    -390.5336541     t=   232882.2
Qu      59626 E=     -398.4478022381 steps=  394 RMS= 0.91337E-03 Markov E=    -398.3609371     t=   232883.3
Qu      59627 E=     -392.6835371831 steps=  850 RMS= 0.92535E-03 Markov E=    -398.4478022     t=   232886.3
Qu      59628 E=     -398.4478261035 steps=  451 RMS= 0.95136E-03 Markov E=    -398.4478022     t=   232887.6
Qu      59629 E=     -396.3645200028 steps=  659 RMS= 0.93591E-03 Markov E=    -398.4478261     t=   232889.8
Qu      59630 E=     -385.0782712637 steps=  843 RMS= 0.94713E-03 Markov E=    -398.4478261     t=   232892.7
Qu      59631 E=     -391.2210715581 steps=  725 RMS= 0.95438E-03 Markov E=    -398.4478261     t=   232895.2
WARNING - Quench   59632  did not converge
Qu      59632 E=  1068818.1869780630 steps=10000 RMS= 0.85428     Markov E=    -398.4478261     t=   232941.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59633  did not converge
Qu      59633 E=   429908.9018887463 steps= 6907 RMS= 0.11045E-01 Markov E=    -398.4478261     t=   232973.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59634  did not converge
Qu      59634 E=   429911.5841504970 steps= 6953 RMS= 0.28720E-02 Markov E=    -398.4478261     t=   233004.7
Qu      59635 E=     -398.9456477539 steps=  647 RMS= 0.95258E-03 Markov E=    -398.4478261     t=   233006.9
Qu      59636 E=     -391.8579522498 steps=  435 RMS= 0.98864E-03 Markov E=    -398.9456478     t=   233008.1
Qu      59637 E=     -401.4647016406 steps=  519 RMS= 0.81745E-03 Markov E=    -398.9456478     t=   233009.7
Qu      59638 E=     -381.5868793249 steps=  882 RMS= 0.79190E-03 Markov E=    -401.4647016     t=   233012.8
Qu      59639 E=     -397.5717884887 steps=  680 RMS= 0.84763E-03 Markov E=    -401.4647016     t=   233015.1
Qu      59640 E=     -390.8383320116 steps=  936 RMS= 0.74008E-03 Markov E=    -401.4647016     t=   233018.5
Qu      59641 E=     -401.4647149765 steps=  396 RMS= 0.80918E-03 Markov E=    -401.4647016     t=   233019.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59642  did not converge
Qu      59642 E=  1548547.4042132600 steps= 7945 RMS= 0.42212E-01 Markov E=    -401.4647150     t=   233056.1
Qu      59643 E=     -375.5707591416 steps=  465 RMS= 0.93610E-03 Markov E=    -401.4647150     t=   233057.5
Qu      59644 E=     -392.4400750785 steps=  615 RMS= 0.94070E-03 Markov E=    -401.4647150     t=   233059.5
Qu      59645 E=     -401.4647209720 steps=  800 RMS= 0.64360E-03 Markov E=    -401.4647150     t=   233062.5
Qu      59646 E=     -392.0677272698 steps=  855 RMS= 0.85688E-03 Markov E=    -401.4647210     t=   233065.5
Qu      59647 E=     -399.8307005080 steps=  588 RMS= 0.84752E-03 Markov E=    -401.4647210     t=   233067.4
Qu      59648 E=     -391.7933410561 steps=  589 RMS= 0.71944E-03 Markov E=    -401.4647210     t=   233069.3
Qu      59649 E=     -385.0621668210 steps=  881 RMS= 0.98749E-03 Markov E=    -401.4647210     t=   233072.5
Qu      59650 E=     -399.5732838363 steps=  459 RMS= 0.90148E-03 Markov E=    -401.4647210     t=   233073.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      59651 E=     -399.8423842669 steps=  420 RMS= 0.94619E-03 Markov E=    -401.4647210     t=   233075.1
Qu      59652 E=     -389.0917381361 steps=  620 RMS= 0.79259E-03 Markov E=    -399.8423843     t=   233077.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59653  did not converge
Qu      59653 E=     -386.1916930075 steps=  994 RMS=  915.19     Markov E=    -399.8423843     t=   233080.8
Qu      59654 E=     -399.8419841949 steps=  819 RMS= 0.92771E-03 Markov E=    -399.8423843     t=   233083.7
Qu      59655 E=     -397.2079630549 steps=  743 RMS= 0.67092E-03 Markov E=    -399.8419842     t=   233086.3
Qu      59656 E=     -385.5512308978 steps=  673 RMS= 0.85834E-03 Markov E=    -397.2079631     t=   233088.5
Qu      59657 E=     -380.1633843571 steps=  774 RMS= 0.82835E-03 Markov E=    -397.2079631     t=   233091.1
WARNING - Quench   59658  did not converge
Qu      59658 E=   971035.7214946895 steps=10000 RMS= 0.16200     Markov E=    -397.2079631     t=   233136.6
Qu      59659 E=     -400.1104479378 steps=  495 RMS= 0.77493E-03 Markov E=    -397.2079631     t=   233138.1
Qu      59660 E=     -399.5829510596 steps=  713 RMS= 0.75973E-03 Markov E=    -400.1104479     t=   233140.6
Qu      59661 E=     -378.7452202770 steps=  750 RMS= 0.92523E-03 Markov E=    -399.5829511     t=   233143.1
Qu      59662 E=     -395.4799783272 steps=  725 RMS= 0.56281E-03 Markov E=    -399.5829511     t=   233145.6
Qu      59663 E=     -388.0157423294 steps=  560 RMS= 0.96172E-03 Markov E=    -395.4799783     t=   233147.3
Qu      59664 E=     -385.1633062164 steps=  675 RMS= 0.98748E-03 Markov E=    -395.4799783     t=   233149.6
Qu      59665 E=     -395.1024605786 steps=  647 RMS= 0.76349E-03 Markov E=    -395.4799783     t=   233151.7
Qu      59666 E=     -382.6184273273 steps=  759 RMS= 0.85522E-03 Markov E=    -395.1024606     t=   233154.4
Qu      59667 E=     -395.0188879134 steps=  404 RMS= 0.96829E-03 Markov E=    -395.1024606     t=   233155.5
WARNING - Quench   59668  did not converge
Qu      59668 E=   971032.7627005345 steps=10000 RMS= 0.88343     Markov E=    -395.0188879     t=   233200.4
Qu      59669 E=     -396.6512854428 steps=  479 RMS= 0.73227E-03 Markov E=    -395.0188879     t=   233201.8
Qu      59670 E=     -400.7325122322 steps=  499 RMS= 0.64005E-03 Markov E=    -396.6512854     t=   233203.3
Qu      59671 E=     -389.9820392654 steps= 1136 RMS= 0.75661E-03 Markov E=    -400.7325122     t=   233207.6
Qu      59672 E=     -399.9541794236 steps=  564 RMS= 0.93854E-03 Markov E=    -400.7325122     t=   233209.4
Qu      59673 E=     2092.8680486277 steps= 1013 RMS= 0.58935E-03 Markov E=    -400.7325122     t=   233213.1
Qu      59674 E=     -397.6120249715 steps=  663 RMS= 0.93741E-03 Markov E=    -400.7325122     t=   233215.4
Qu      59675 E=     -398.2271526216 steps=  479 RMS= 0.97168E-03 Markov E=    -400.7325122     t=   233216.8
Qu      59676 E=     -400.8555541402 steps=  630 RMS= 0.68912E-03 Markov E=    -400.7325122     t=   233218.8
Qu      59677 E=     -401.4647345576 steps=  506 RMS= 0.53960E-03 Markov E=    -400.8555541     t=   233220.4
Qu      59678 E=     -390.8072884176 steps=  820 RMS= 0.94996E-03 Markov E=    -401.4647346     t=   233223.3
Qu      59679 E=     -382.6578774968 steps=  864 RMS= 0.71627E-03 Markov E=    -401.4647346     t=   233226.2
Qu      59680 E=     -399.9542326012 steps=  654 RMS= 0.75622E-03 Markov E=    -401.4647346     t=   233228.3
Qu      59681 E=     -393.6469315196 steps=  729 RMS= 0.98241E-03 Markov E=    -399.9542326     t=   233230.8
Qu      59682 E=     -375.4137834127 steps= 1128 RMS= 0.43738E-03 Markov E=    -399.9542326     t=   233235.0
Qu      59683 E=     -398.9410154746 steps=  656 RMS= 0.98353E-03 Markov E=    -399.9542326     t=   233237.2
Qu      59684 E=     -399.9542364700 steps=  528 RMS= 0.93798E-03 Markov E=    -399.9542326     t=   233238.8
Qu      59685 E=     -378.4004891148 steps= 1076 RMS= 0.72008E-03 Markov E=    -399.9542365     t=   233242.8
Qu      59686 E=     -389.7185224050 steps=  901 RMS= 0.57455E-03 Markov E=    -399.9542365     t=   233246.0
Qu      59687 E=     -386.3690863311 steps=  907 RMS= 0.94758E-03 Markov E=    -399.9542365     t=   233249.2
Qu      59688 E=     -387.9907881169 steps=  946 RMS= 0.92119E-03 Markov E=    -399.9542365     t=   233252.5
Qu      59689 E=     -383.9780129681 steps=  742 RMS= 0.99538E-03 Markov E=    -399.9542365     t=   233255.0
WARNING - Quench   59690  did not converge
Qu      59690 E=  1025511.9476121970 steps=10000 RMS= 0.47547     Markov E=    -399.9542365     t=   233299.9
Qu      59691 E=     -377.0588410867 steps=  824 RMS= 0.85467E-03 Markov E=    -399.9542365     t=   233302.6
Qu      59692 E=     -383.9775770099 steps=  711 RMS= 0.92654E-03 Markov E=    -399.9542365     t=   233304.9
Qu      59693 E=     -388.5458558384 steps=  642 RMS= 0.91338E-03 Markov E=    -399.9542365     t=   233307.0
Qu      59694 E=     -399.9541876368 steps=  516 RMS= 0.93520E-03 Markov E=    -399.9542365     t=   233308.6
Qu      59695 E=     -390.6181062381 steps=  640 RMS= 0.91844E-03 Markov E=    -399.9541876     t=   233310.7
Qu      59696 E=     -399.9541907072 steps=  498 RMS= 0.98491E-03 Markov E=    -399.9541876     t=   233312.2
Qu      59697 E=     -387.4404100785 steps=  912 RMS= 0.91319E-03 Markov E=    -399.9541907     t=   233315.6
Qu      59698 E=     -386.5182356373 steps=  714 RMS= 0.90945E-03 Markov E=    -399.9541907     t=   233318.1
Qu      59699 E=     -388.9643129936 steps=  825 RMS= 0.88233E-03 Markov E=    -399.9541907     t=   233321.0
WARNING - Quench   59700  did not converge
Qu      59700 E=   552110.5783430793 steps=10000 RMS= 0.92239E-01 Markov E=    -399.9541907     t=   233365.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      59701 E=     -398.4518435283 steps=  420 RMS= 0.97356E-03 Markov E=    -399.9541907     t=   233366.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59702  did not converge
Qu      59702 E=  1031004.4288427130 steps= 6669 RMS= 0.23225E-01 Markov E=    -399.9541907     t=   233396.5
Qu      59703 E=     -384.2029991521 steps=  907 RMS= 0.77551E-03 Markov E=    -399.9541907     t=   233399.7
Qu      59704 E=     -399.9541507181 steps=  589 RMS= 0.69056E-03 Markov E=    -399.9541907     t=   233401.6
Qu      59705 E=     -370.5912547525 steps=  883 RMS= 0.72228E-03 Markov E=    -399.9541507     t=   233404.9
Qu      59706 E=     -396.6618591461 steps=  947 RMS= 0.71219E-03 Markov E=    -399.9541507     t=   233408.3
Qu      59707 E=     -399.9542477598 steps=  505 RMS= 0.95721E-03 Markov E=    -399.9541507     t=   233409.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59708  did not converge
Qu      59708 E=     -395.5331490822 steps=  985 RMS= 0.64620E-01 Markov E=    -399.9542478     t=   233413.6
Qu      59709 E=     -386.7527967448 steps=  895 RMS= 0.98199E-03 Markov E=    -399.9542478     t=   233416.8
Qu      59710 E=     -386.4494775235 steps=  784 RMS= 0.99675E-03 Markov E=    -399.9542478     t=   233419.4
Qu      59711 E=     -399.9542309888 steps=  491 RMS= 0.87679E-03 Markov E=    -399.9542478     t=   233420.9
Qu      59712 E=     -397.7413942744 steps=  505 RMS= 0.98520E-03 Markov E=    -399.9542310     t=   233422.4
Qu      59713 E=     -399.9542343242 steps=  447 RMS= 0.72348E-03 Markov E=    -399.9542310     t=   233423.7
Qu      59714 E=     -399.5625479609 steps=  607 RMS= 0.94390E-03 Markov E=    -399.9542343     t=   233425.7
Qu      59715 E=     -399.5625458869 steps=  421 RMS= 0.97602E-03 Markov E=    -399.5625480     t=   233426.8
Qu      59716 E=     -386.5687537488 steps=  746 RMS= 0.88434E-03 Markov E=    -399.5625459     t=   233429.5
Qu      59717 E=     -391.8445820274 steps=  668 RMS= 0.67615E-03 Markov E=    -399.5625459     t=   233431.7
Qu      59718 E=     -389.8138680649 steps=  601 RMS= 0.83355E-03 Markov E=    -399.5625459     t=   233433.7
Qu      59719 E=     -386.7246082485 steps=  684 RMS= 0.92234E-03 Markov E=    -399.5625459     t=   233436.0
Qu      59720 E=     -387.6252742684 steps=  764 RMS= 0.92823E-03 Markov E=    -399.5625459     t=   233438.6
Qu      59721 E=     -386.3690487457 steps=  516 RMS= 0.95376E-03 Markov E=    -399.5625459     t=   233440.1
Qu      59722 E=     -397.9942999096 steps=  802 RMS= 0.97777E-03 Markov E=    -399.5625459     t=   233443.0
Qu      59723 E=     -387.4886574179 steps=  973 RMS= 0.90336E-03 Markov E=    -397.9942999     t=   233446.5
Qu      59724 E=     -383.3183859725 steps=  881 RMS= 0.95126E-03 Markov E=    -397.9942999     t=   233449.6
Qu      59725 E=     -385.8736398956 steps=  898 RMS= 0.98264E-03 Markov E=    -397.9942999     t=   233452.7
Qu      59726 E=     -389.3192949325 steps=  442 RMS= 0.99037E-03 Markov E=    -397.9942999     t=   233453.9
Qu      59727 E=     -386.7107872637 steps=  836 RMS= 0.99840E-03 Markov E=    -397.9942999     t=   233456.8
Qu      59728 E=     -392.1076922344 steps=  760 RMS= 0.79927E-03 Markov E=    -397.9942999     t=   233459.4
Qu      59729 E=     -393.0425980721 steps=  648 RMS= 0.98460E-03 Markov E=    -397.9942999     t=   233461.6
Qu      59730 E=     -382.8416811023 steps=  982 RMS= 0.69457E-03 Markov E=    -397.9942999     t=   233465.2
WARNING - Quench   59731  did not converge
Qu      59731 E=  1010392.5958927260 steps=10000 RMS=  2.8270     Markov E=    -397.9942999     t=   233509.6
Qu      59732 E=     -378.8709753955 steps=  873 RMS= 0.92514E-03 Markov E=    -397.9942999     t=   233512.6
Qu      59733 E=     -391.4440806481 steps=  641 RMS= 0.84786E-03 Markov E=    -397.9942999     t=   233514.7
Qu      59734 E=     -398.8927468947 steps=  526 RMS= 0.97864E-03 Markov E=    -397.9942999     t=   233516.3
Qu      59735 E=     -385.8670618939 steps=  894 RMS= 0.90070E-03 Markov E=    -398.8927469     t=   233519.5
WARNING - Quench   59736  did not converge
Qu      59736 E=  2878737.2741106450 steps=10000 RMS=  1.6833     Markov E=    -398.8927469     t=   233564.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59737  did not converge
Qu      59737 E=   414433.3739262518 steps= 9772 RMS= 0.66462E-02 Markov E=    -398.8927469     t=   233608.9
Qu      59738 E=     -392.9008929099 steps=  401 RMS= 0.97868E-03 Markov E=    -398.8927469     t=   233610.0
Qu      59739 E=     -394.5913439279 steps=  590 RMS= 0.96385E-03 Markov E=    -398.8927469     t=   233611.9
Qu      59740 E=     2110.9554029445 steps=  852 RMS= 0.77638E-03 Markov E=    -398.8927469     t=   233614.8
WARNING - Quench   59741  did not converge
Qu      59741 E=  1721391.6220888520 steps=10000 RMS= 0.93227E-01 Markov E=    -398.8927469     t=   233660.1
Qu      59742 E=     -386.9024676043 steps=  838 RMS= 0.98194E-03 Markov E=    -398.8927469     t=   233663.1
Qu      59743 E=     -398.0683661280 steps= 1258 RMS= 0.83784E-03 Markov E=    -398.8927469     t=   233668.0
Qu      59744 E=     -391.2321373722 steps=  739 RMS= 0.77066E-03 Markov E=    -398.0683661     t=   233670.5
Qu      59745 E=     -398.6463387862 steps=  593 RMS= 0.74260E-03 Markov E=    -398.0683661     t=   233672.4
Qu      59746 E=     -400.2825766560 steps=  545 RMS= 0.71643E-03 Markov E=    -398.6463388     t=   233674.1
Qu      59747 E=     -399.7741447451 steps=  683 RMS= 0.87393E-03 Markov E=    -400.2825767     t=   233676.5
Qu      59748 E=     -392.9123470078 steps=  853 RMS= 0.98468E-03 Markov E=    -399.7741447     t=   233679.6
Qu      59749 E=     -387.2749792751 steps=  867 RMS= 0.88522E-03 Markov E=    -399.7741447     t=   233682.7
Qu      59750 E=     -384.3448843510 steps=  740 RMS= 0.99419E-03 Markov E=    -399.7741447     t=   233685.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      59751 E=     -385.6891562638 steps=  657 RMS= 0.95983E-03 Markov E=    -399.7741447     t=   233687.5
Qu      59752 E=     -375.5128008558 steps=  905 RMS= 0.64704E-03 Markov E=    -399.7741447     t=   233690.8
Qu      59753 E=     -394.1031028079 steps=  565 RMS= 0.94723E-03 Markov E=    -399.7741447     t=   233692.6
Qu      59754 E=     -400.2820320754 steps=  617 RMS= 0.90995E-03 Markov E=    -394.1031028     t=   233694.7
Qu      59755 E=     -397.1094651463 steps=  586 RMS= 0.87868E-03 Markov E=    -400.2820321     t=   233696.5
Qu      59756 E=     -397.8898614986 steps=  845 RMS= 0.94344E-03 Markov E=    -397.1094651     t=   233699.6
Qu      59757 E=     -398.7622433379 steps= 1183 RMS= 0.95787E-03 Markov E=    -397.8898615     t=   233704.0
Qu      59758 E=     -399.7735643476 steps=  827 RMS= 0.61378E-03 Markov E=    -398.7622433     t=   233707.0
Qu      59759 E=     -387.6725366143 steps=  812 RMS= 0.67852E-03 Markov E=    -399.7735643     t=   233709.9
Qu      59760 E=     -399.7741564089 steps=  473 RMS= 0.84315E-03 Markov E=    -399.7735643     t=   233711.3
Qu      59761 E=     -399.7745465721 steps=  874 RMS= 0.86189E-03 Markov E=    -399.7741564     t=   233714.5
Qu      59762 E=     -400.2820788043 steps=  717 RMS= 0.80932E-03 Markov E=    -399.7745466     t=   233717.0
Qu      59763 E=     -387.2499126562 steps=  610 RMS= 0.90495E-03 Markov E=    -400.2820788     t=   233718.9
Qu      59764 E=     -400.2820831733 steps=  601 RMS= 0.80845E-03 Markov E=    -400.2820788     t=   233720.9
Qu      59765 E=     -400.2820536977 steps=  441 RMS= 0.97684E-03 Markov E=    -400.2820832     t=   233722.2
Qu      59766 E=     -393.2705720594 steps=  517 RMS= 0.94226E-03 Markov E=    -400.2820537     t=   233723.8
Qu      59767 E=     -368.5949406157 steps=  799 RMS= 0.88078E-03 Markov E=    -400.2820537     t=   233726.5
Qu      59768 E=     -376.3806495059 steps=  621 RMS= 0.72434E-03 Markov E=    -400.2820537     t=   233728.6
Qu      59769 E=     -400.2820062018 steps=  859 RMS= 0.82522E-03 Markov E=    -400.2820537     t=   233731.6
Qu      59770 E=     -367.0026341656 steps=  611 RMS= 0.96893E-03 Markov E=    -400.2820062     t=   233733.6
Qu      59771 E=     -388.2049669426 steps=  520 RMS= 0.99944E-03 Markov E=    -400.2820062     t=   233735.2
Qu      59772 E=     -391.8384963326 steps=  874 RMS= 0.43504E-03 Markov E=    -400.2820062     t=   233738.4
WARNING - Quench   59773  did not converge
Qu      59773 E=   600956.7821288673 steps=10000 RMS= 0.11842     Markov E=    -400.2820062     t=   233783.5
Qu      59774 E=     -386.8302264835 steps=  398 RMS= 0.98457E-03 Markov E=    -400.2820062     t=   233784.6
Qu      59775 E=     -396.8663043047 steps=  442 RMS= 0.97686E-03 Markov E=    -400.2820062     t=   233785.8
Qu      59776 E=     -398.6455662516 steps=  512 RMS= 0.95034E-03 Markov E=    -396.8663043     t=   233787.4
Qu      59777 E=     -369.2163040183 steps=  620 RMS= 0.96056E-03 Markov E=    -398.6455663     t=   233789.3
Qu      59778 E=     -400.2820915843 steps=  570 RMS= 0.83852E-03 Markov E=    -398.6455663     t=   233791.1
Qu      59779 E=     -382.1230334757 steps=  498 RMS= 0.98328E-03 Markov E=    -400.2820916     t=   233792.5
Qu      59780 E=     -398.6455309752 steps=  493 RMS= 0.91090E-03 Markov E=    -400.2820916     t=   233794.0
Qu      59781 E=     -385.4622212630 steps=  824 RMS= 0.87589E-03 Markov E=    -398.6455310     t=   233796.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59782  did not converge
Qu      59782 E=     -379.8106936594 steps=  987 RMS= 0.63075E-01 Markov E=    -398.6455310     t=   233800.5
Qu      59783 E=     -373.5022197177 steps=  617 RMS= 0.98410E-03 Markov E=    -398.6455310     t=   233802.5
Qu      59784 E=     -398.6455737239 steps=  534 RMS= 0.83219E-03 Markov E=    -398.6455310     t=   233804.1
Qu      59785 E=     -400.2820867991 steps=  462 RMS= 0.81279E-03 Markov E=    -398.6455737     t=   233805.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59786  did not converge
Qu      59786 E=   403311.4471464010 steps= 5512 RMS= 0.15027E-01 Markov E=    -400.2820868     t=   233830.3
Qu      59787 E=     -388.4495356638 steps=  639 RMS= 0.95027E-03 Markov E=    -400.2820868     t=   233832.3
Qu      59788 E=     -383.7377685747 steps=  843 RMS= 0.88792E-03 Markov E=    -400.2820868     t=   233835.2
Qu      59789 E=     -398.6455807250 steps=  452 RMS= 0.81555E-03 Markov E=    -400.2820868     t=   233836.5
Qu      59790 E=     -381.4859005058 steps=  630 RMS= 0.75261E-03 Markov E=    -400.2820868     t=   233838.5
Qu      59791 E=     -397.1661636039 steps=  899 RMS= 0.90796E-03 Markov E=    -400.2820868     t=   233841.7
Qu      59792 E=     -385.4622948652 steps=  904 RMS= 0.79562E-03 Markov E=    -400.2820868     t=   233845.0
Qu      59793 E=     -378.7521627411 steps=  854 RMS= 0.87733E-03 Markov E=    -400.2820868     t=   233847.9
Qu      59794 E=     -396.8663721814 steps=  708 RMS= 0.71021E-03 Markov E=    -400.2820868     t=   233850.4
Qu      59795 E=     -379.5777225271 steps=  669 RMS= 0.79798E-03 Markov E=    -400.2820868     t=   233852.4
Qu      59796 E=     -380.4515414950 steps=  558 RMS= 0.98309E-03 Markov E=    -400.2820868     t=   233854.2
Qu      59797 E=     -398.6455640792 steps=  449 RMS= 0.91445E-03 Markov E=    -400.2820868     t=   233855.5
Qu      59798 E=     -400.2820762485 steps=  493 RMS= 0.76858E-03 Markov E=    -400.2820868     t=   233857.0
Qu      59799 E=     -400.2820589539 steps=  469 RMS= 0.95903E-03 Markov E=    -400.2820762     t=   233858.4
Qu      59800 E=     -394.9622168080 steps=  498 RMS= 0.97765E-03 Markov E=    -400.2820590     t=   233859.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      59801 E=     -387.6693370008 steps=  489 RMS= 0.96540E-03 Markov E=    -394.9622168     t=   233861.4
Qu      59802 E=     -384.6220346599 steps=  759 RMS= 0.70029E-03 Markov E=    -394.9622168     t=   233864.0
Qu      59803 E=     -387.7889537519 steps=  655 RMS= 0.44192E-03 Markov E=    -394.9622168     t=   233866.1
Qu      59804 E=     -388.0694128376 steps=  794 RMS= 0.85236E-03 Markov E=    -394.9622168     t=   233868.9
Qu      59805 E=     -388.8892092837 steps=  505 RMS= 0.92911E-03 Markov E=    -394.9622168     t=   233870.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59806  did not converge
Qu      59806 E=  1031009.6159105320 steps= 6842 RMS= 0.13132E-01 Markov E=    -394.9622168     t=   233901.2
Qu      59807 E=     -388.0317975154 steps=  398 RMS= 0.91956E-03 Markov E=    -394.9622168     t=   233902.3
Qu      59808 E=     -393.0784144498 steps=  778 RMS= 0.75078E-03 Markov E=    -394.9622168     t=   233905.0
Qu      59809 E=     -387.9596637620 steps=  506 RMS= 0.97685E-03 Markov E=    -394.9622168     t=   233906.6
Qu      59810 E=     -389.5458631165 steps=  900 RMS= 0.92571E-03 Markov E=    -394.9622168     t=   233909.9
Qu      59811 E=     -394.7699412598 steps=  744 RMS= 0.97058E-03 Markov E=    -394.9622168     t=   233912.5
Qu      59812 E=     -395.1340463287 steps=  702 RMS= 0.96580E-03 Markov E=    -394.7699413     t=   233914.9
Qu      59813 E=     -385.5402692725 steps=  602 RMS= 0.90431E-03 Markov E=    -395.1340463     t=   233916.8
Qu      59814 E=     -391.6036075217 steps=  651 RMS= 0.78541E-03 Markov E=    -395.1340463     t=   233919.0
Qu      59815 E=     -395.1340080093 steps=  457 RMS= 0.88573E-03 Markov E=    -395.1340463     t=   233920.3
Qu      59816 E=     -388.5201921374 steps=  512 RMS= 0.82468E-03 Markov E=    -395.1340080     t=   233921.9
Qu      59817 E=     -376.0707788187 steps=  879 RMS= 0.94414E-03 Markov E=    -395.1340080     t=   233925.0
Qu      59818 E=     -389.7879767527 steps=  724 RMS= 0.77417E-03 Markov E=    -395.1340080     t=   233927.5
Qu      59819 E=     -396.8882505411 steps=  548 RMS= 0.98265E-03 Markov E=    -395.1340080     t=   233929.3
Qu      59820 E=     -388.8620885824 steps=  489 RMS= 0.95174E-03 Markov E=    -396.8882505     t=   233930.7
Qu      59821 E=     -385.4560338380 steps=  617 RMS= 0.87104E-03 Markov E=    -396.8882505     t=   233932.7
Qu      59822 E=     -396.4372262445 steps=  569 RMS= 0.98941E-03 Markov E=    -396.8882505     t=   233934.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59823  did not converge
Qu      59823 E=   921250.4069506460 steps= 6136 RMS= 0.26205E-01 Markov E=    -396.4372262     t=   233962.3
Qu      59824 E=     -396.4347102376 steps=  369 RMS= 0.91589E-03 Markov E=    -396.4372262     t=   233963.3
Qu      59825 E=     -381.7597557613 steps=  489 RMS= 0.89431E-03 Markov E=    -396.4347102     t=   233964.7
Qu      59826 E=     -381.9112770678 steps=  568 RMS= 0.79713E-03 Markov E=    -396.4347102     t=   233966.5
Qu      59827 E=     -397.7583070081 steps=  858 RMS= 0.98591E-03 Markov E=    -396.4347102     t=   233969.6
WARNING - Quench   59828  did not converge
Qu      59828 E=   974508.8185079101 steps=10000 RMS= 0.37735     Markov E=    -397.7583070     t=   234014.9
Qu      59829 E=     -398.1542478817 steps=  382 RMS= 0.97833E-03 Markov E=    -397.7583070     t=   234015.9
Qu      59830 E=     -397.8816278703 steps=  607 RMS= 0.96906E-03 Markov E=    -398.1542479     t=   234017.9
Qu      59831 E=     -397.8816733290 steps=  525 RMS= 0.59546E-03 Markov E=    -397.8816279     t=   234019.5
Qu      59832 E=     -397.4453429445 steps=  701 RMS= 0.95546E-03 Markov E=    -397.8816733     t=   234022.0
Qu      59833 E=     -370.1202983274 steps=  593 RMS= 0.96024E-03 Markov E=    -397.8816733     t=   234023.9
Qu      59834 E=     -396.5255653130 steps=  678 RMS= 0.88576E-03 Markov E=    -397.8816733     t=   234026.2
Qu      59835 E=     -397.8816889021 steps=  730 RMS= 0.41466E-03 Markov E=    -397.8816733     t=   234028.7
Qu      59836 E=     -395.4260094334 steps=  919 RMS= 0.72953E-03 Markov E=    -397.8816889     t=   234032.0
Qu      59837 E=     -396.0550103770 steps=  519 RMS= 0.93595E-03 Markov E=    -397.8816889     t=   234033.6
Qu      59838 E=     -396.0579867237 steps=  623 RMS= 0.97599E-03 Markov E=    -396.0550104     t=   234035.6
Qu      59839 E=     -387.5587619759 steps=  843 RMS= 0.75673E-03 Markov E=    -396.0579867     t=   234038.6
Qu      59840 E=     -386.5240787671 steps=  796 RMS= 0.60300E-03 Markov E=    -396.0579867     t=   234041.3
Qu      59841 E=     -397.1840650448 steps=  816 RMS= 0.96382E-03 Markov E=    -396.0579867     t=   234044.3
Qu      59842 E=     -397.1104145882 steps=  482 RMS= 0.88341E-03 Markov E=    -397.1840650     t=   234045.7
Qu      59843 E=     -397.1104082291 steps=  590 RMS= 0.97336E-03 Markov E=    -397.1104146     t=   234047.6
Qu      59844 E=     -395.7783124716 steps=  499 RMS= 0.88110E-03 Markov E=    -397.1104082     t=   234049.1
Qu      59845 E=     -397.1103970107 steps=  676 RMS= 0.92109E-03 Markov E=    -397.1104082     t=   234051.4
Qu      59846 E=     -385.8229977832 steps=  627 RMS= 0.87609E-03 Markov E=    -397.1103970     t=   234053.4
Qu      59847 E=     -382.3745505708 steps=  796 RMS= 0.86656E-03 Markov E=    -397.1103970     t=   234056.2
Qu      59848 E=     -367.7243677686 steps=  841 RMS= 0.65282E-03 Markov E=    -397.1103970     t=   234059.2
Qu      59849 E=     -386.9652981354 steps=  670 RMS= 0.86229E-03 Markov E=    -397.1103970     t=   234061.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59850  did not converge
Qu      59850 E=     -377.7958803404 steps=  996 RMS= 0.23364     Markov E=    -397.1103970     t=   234065.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench   59851  did not converge
Qu      59851 E=   971913.6957010145 steps=10000 RMS= 0.17737     Markov E=    -397.1103970     t=   234109.2
Qu      59852 E=     -394.0017758598 steps=  787 RMS= 0.84309E-03 Markov E=    -397.1103970     t=   234111.9
Qu      59853 E=     -392.4535618912 steps=  596 RMS= 0.81865E-03 Markov E=    -397.1103970     t=   234113.8
Qu      59854 E=     -397.1104109434 steps=  412 RMS= 0.97522E-03 Markov E=    -397.1103970     t=   234115.0
Qu      59855 E=     -396.9599287350 steps=  664 RMS= 0.95827E-03 Markov E=    -397.1104109     t=   234117.2
Qu      59856 E=     -378.0962818909 steps=  963 RMS= 0.89248E-03 Markov E=    -396.9599287     t=   234120.7
Qu      59857 E=     -389.8255906189 steps=  660 RMS= 0.88404E-03 Markov E=    -396.9599287     t=   234122.9
Qu      59858 E=     -392.7659667737 steps=  714 RMS= 0.95478E-03 Markov E=    -396.9599287     t=   234125.4
Qu      59859 E=     -381.4111705508 steps= 1127 RMS= 0.83891E-03 Markov E=    -396.9599287     t=   234129.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59860  did not converge
Qu      59860 E=     -388.8151647225 steps=  993 RMS=  3.0070     Markov E=    -396.9599287     t=   234133.3
Qu      59861 E=     -392.4970835143 steps=  822 RMS= 0.67243E-03 Markov E=    -396.9599287     t=   234136.2
Qu      59862 E=     -392.9047852075 steps=  616 RMS= 0.74844E-03 Markov E=    -396.9599287     t=   234138.2
Qu      59863 E=     -397.6782669677 steps=  801 RMS= 0.97015E-03 Markov E=    -396.9599287     t=   234141.1
Qu      59864 E=     -387.2857647435 steps=  557 RMS= 0.97849E-03 Markov E=    -397.6782670     t=   234142.9
WARNING - Quench   59865  did not converge
Qu      59865 E=  1010188.4393045370 steps=10000 RMS=  8.4955     Markov E=    -397.6782670     t=   234188.2
Qu      59866 E=     -391.7841424259 steps=  676 RMS= 0.97258E-03 Markov E=    -397.6782670     t=   234190.5
Qu      59867 E=     -379.3598742425 steps=  985 RMS= 0.96345E-03 Markov E=    -397.6782670     t=   234194.1
Qu      59868 E=     -394.7138620757 steps=  366 RMS= 0.94420E-03 Markov E=    -397.6782670     t=   234195.1
Qu      59869 E=     -384.2883292279 steps=  628 RMS= 0.86399E-03 Markov E=    -397.6782670     t=   234197.2
WARNING - Quench   59870  did not converge
Qu      59870 E=   974521.3523413963 steps=10000 RMS= 0.26450     Markov E=    -397.6782670     t=   234241.9
Qu      59871 E=     -384.7044533573 steps=  757 RMS= 0.98120E-03 Markov E=    -397.6782670     t=   234244.5
Qu      59872 E=     -386.3059418870 steps=  724 RMS= 0.89344E-03 Markov E=    -397.6782670     t=   234246.9
Qu      59873 E=     -397.6783146673 steps=  429 RMS= 0.66002E-03 Markov E=    -397.6782670     t=   234248.1
Qu      59874 E=     -377.2560360477 steps=  618 RMS= 0.97526E-03 Markov E=    -397.6783147     t=   234250.0
Qu      59875 E=     -397.7240047853 steps=  838 RMS= 0.97777E-03 Markov E=    -397.6783147     t=   234253.0
Qu      59876 E=     -382.7424532008 steps=  501 RMS= 0.91199E-03 Markov E=    -397.7240048     t=   234254.5
Qu      59877 E=     -395.2875363701 steps=  718 RMS= 0.90252E-03 Markov E=    -397.7240048     t=   234257.0
Qu      59878 E=     -384.6564652529 steps=  641 RMS= 0.98628E-03 Markov E=    -397.7240048     t=   234259.2
Qu      59879 E=     -395.4976277803 steps= 1349 RMS= 0.84592E-03 Markov E=    -397.7240048     t=   234264.5
Qu      59880 E=     -397.2563441533 steps=  986 RMS= 0.76218E-03 Markov E=    -397.7240048     t=   234268.0
Qu      59881 E=     -383.4281870911 steps=  617 RMS= 0.51780E-03 Markov E=    -397.2563442     t=   234270.1
Qu      59882 E=     -389.5579384177 steps=  427 RMS= 0.97380E-03 Markov E=    -397.2563442     t=   234271.3
Qu      59883 E=     3279.3155575384 steps=  738 RMS= 0.93186E-03 Markov E=    -397.2563442     t=   234273.8
Qu      59884 E=     -385.8164522338 steps=  520 RMS= 0.89132E-03 Markov E=    -397.2563442     t=   234275.5
Qu      59885 E=     -393.4882480924 steps=  713 RMS= 0.75556E-03 Markov E=    -397.2563442     t=   234277.9
Qu      59886 E=     -389.4081586769 steps=  599 RMS= 0.86055E-03 Markov E=    -397.2563442     t=   234279.9
WARNING - Quench   59887  did not converge
Qu      59887 E=  1802906.3458521030 steps=10000 RMS=  6.7024     Markov E=    -397.2563442     t=   234325.2
Qu      59888 E=     -397.6780900678 steps=  574 RMS= 0.96629E-03 Markov E=    -397.2563442     t=   234327.1
Qu      59889 E=     -397.6783272127 steps=  729 RMS= 0.70163E-03 Markov E=    -397.6780901     t=   234329.6
Qu      59890 E=     -394.7139921410 steps=  421 RMS= 0.92911E-03 Markov E=    -397.6783272     t=   234330.8
Qu      59891 E=     -387.2857898028 steps=  499 RMS= 0.98408E-03 Markov E=    -397.6783272     t=   234332.3
Qu      59892 E=     -394.8219984805 steps=  616 RMS= 0.71745E-03 Markov E=    -397.6783272     t=   234334.6
Qu      59893 E=     -381.1750202284 steps=  703 RMS= 0.83844E-03 Markov E=    -397.6783272     t=   234337.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59894  did not converge
Qu      59894 E=  1007810.2877478310 steps= 5770 RMS= 0.46261E-01 Markov E=    -397.6783272     t=   234368.8
Qu      59895 E=     -397.9730477951 steps=  601 RMS= 0.77804E-03 Markov E=    -397.6783272     t=   234371.0
Qu      59896 E=     -394.7912178308 steps=  404 RMS= 0.83907E-03 Markov E=    -397.9730478     t=   234372.3
Qu      59897 E=     -395.3489200801 steps=  881 RMS= 0.78238E-03 Markov E=    -397.9730478     t=   234376.0
Qu      59898 E=     -390.4119695637 steps=  743 RMS= 0.95879E-03 Markov E=    -397.9730478     t=   234379.1
Qu      59899 E=     -384.6908352281 steps=  882 RMS= 0.90016E-03 Markov E=    -397.9730478     t=   234382.8
Qu      59900 E=     -379.8331050748 steps=  947 RMS= 0.81955E-03 Markov E=    -397.9730478     t=   234386.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      59901 E=     -397.6782650738 steps=  883 RMS= 0.83369E-03 Markov E=    -397.9730478     t=   234390.6
Qu      59902 E=     -381.5887624241 steps=  571 RMS= 0.92096E-03 Markov E=    -397.9730478     t=   234392.7
Qu      59903 E=     -396.6278231987 steps=  527 RMS= 0.90644E-03 Markov E=    -397.9730478     t=   234394.5
Qu      59904 E=     -398.4953366961 steps=  586 RMS= 0.93424E-03 Markov E=    -396.6278232     t=   234396.7
Qu      59905 E=     -398.4953304813 steps=  588 RMS= 0.94091E-03 Markov E=    -398.4953367     t=   234398.8
Qu      59906 E=     -377.1752928364 steps=  559 RMS= 0.76559E-03 Markov E=    -398.4953305     t=   234400.8
Qu      59907 E=     -384.3599119675 steps=  891 RMS= 0.50987E-03 Markov E=    -398.4953305     t=   234404.5
Qu      59908 E=     -396.6278273325 steps=  676 RMS= 0.68362E-03 Markov E=    -398.4953305     t=   234407.1
Qu      59909 E=     -398.4239586384 steps=  484 RMS= 0.88478E-03 Markov E=    -398.4953305     t=   234408.8
Qu      59910 E=     -383.4774918314 steps=  912 RMS= 0.73294E-03 Markov E=    -398.4239586     t=   234412.8
Qu      59911 E=     -386.9656198569 steps=  494 RMS= 0.94902E-03 Markov E=    -398.4239586     t=   234414.4
Qu      59912 E=     -398.4238996892 steps=  323 RMS= 0.99537E-03 Markov E=    -398.4239586     t=   234415.3
Qu      59913 E=     -398.1007844626 steps=  879 RMS= 0.95100E-03 Markov E=    -398.4238997     t=   234419.0
Qu      59914 E=     -398.0265888694 steps=  446 RMS= 0.91026E-03 Markov E=    -398.1007845     t=   234420.5
Qu      59915 E=     -394.4675421611 steps=  784 RMS= 0.79545E-03 Markov E=    -398.0265889     t=   234423.7
Qu      59916 E=     -395.8009474605 steps=  733 RMS= 0.87675E-03 Markov E=    -398.0265889     t=   234426.6
Qu      59917 E=     -398.3838019879 steps=  453 RMS= 0.83114E-03 Markov E=    -398.0265889     t=   234428.0
Qu      59918 E=     -384.1709231628 steps=  739 RMS= 0.97868E-03 Markov E=    -398.3838020     t=   234431.0
Qu      59919 E=     -398.3828407129 steps=  359 RMS= 0.68209E-03 Markov E=    -398.3838020     t=   234432.0
Qu      59920 E=     -384.2650051517 steps=  704 RMS= 0.94922E-03 Markov E=    -398.3828407     t=   234434.7
Qu      59921 E=     -395.1799559588 steps=  690 RMS= 0.89923E-03 Markov E=    -398.3828407     t=   234437.4
Qu      59922 E=     -398.0295752885 steps=  706 RMS= 0.87586E-03 Markov E=    -398.3828407     t=   234440.2
Qu      59923 E=     -376.7080494749 steps=  602 RMS= 0.59687E-03 Markov E=    -398.0295753     t=   234442.3
Qu      59924 E=     -395.8500512916 steps=  466 RMS= 0.86667E-03 Markov E=    -398.0295753     t=   234443.8
Qu      59925 E=     -389.9500222003 steps=  674 RMS= 0.90835E-03 Markov E=    -398.0295753     t=   234446.4
Qu      59926 E=     -383.7771777171 steps=  701 RMS= 0.81153E-03 Markov E=    -398.0295753     t=   234449.2
Qu      59927 E=     -398.0263614561 steps=  697 RMS= 0.94185E-03 Markov E=    -398.0295753     t=   234451.9
Qu      59928 E=     -397.6343669132 steps=  683 RMS= 0.83108E-03 Markov E=    -398.0263615     t=   234454.6
Qu      59929 E=     -393.0954516922 steps=  973 RMS= 0.79217E-03 Markov E=    -398.0263615     t=   234458.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59930  did not converge
Qu      59930 E=   406936.6108947336 steps= 7150 RMS= 0.31631E-01 Markov E=    -398.0263615     t=   234497.7
Qu      59931 E=     -384.5159385110 steps=  661 RMS= 0.94893E-03 Markov E=    -398.0263615     t=   234500.3
Qu      59932 E=     -399.0990905344 steps=  631 RMS= 0.96729E-03 Markov E=    -398.0263615     t=   234502.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59933  did not converge
Qu      59933 E=   389364.8806202904 steps= 8567 RMS= 0.74960E-01 Markov E=    -399.0990905     t=   234549.6
Qu      59934 E=     -381.5663035290 steps=  928 RMS= 0.97091E-03 Markov E=    -399.0990905     t=   234553.5
Qu      59935 E=     -396.4451016948 steps=  765 RMS= 0.99792E-03 Markov E=    -399.0990905     t=   234556.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59936  did not converge
Qu      59936 E=   418366.1297015777 steps= 6755 RMS= 0.14309E-01 Markov E=    -399.0990905     t=   234592.8
Qu      59937 E=     -396.9970131809 steps=  704 RMS= 0.82332E-03 Markov E=    -399.0990905     t=   234595.6
Qu      59938 E=     -383.9706525876 steps=  705 RMS= 0.91126E-03 Markov E=    -399.0990905     t=   234598.4
WARNING - Quench   59939  did not converge
Qu      59939 E=  1014865.3926828650 steps=10000 RMS= 0.37846     Markov E=    -399.0990905     t=   234652.7
WARNING - Quench   59940  did not converge
Qu      59940 E=   602661.7396616740 steps=10000 RMS= 0.32892     Markov E=    -399.0990905     t=   234707.6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      59941 E=     -397.4658102059 steps=  501 RMS= 0.96393E-03 Markov E=    -399.0990905     t=   234709.3
Qu      59942 E=     -397.4658604973 steps=  467 RMS= 0.94438E-03 Markov E=    -399.0990905     t=   234710.9
Qu      59943 E=     -383.9152513483 steps=  864 RMS= 0.63598E-03 Markov E=    -399.0990905     t=   234714.5
Qu      59944 E=     -399.0990811798 steps=  554 RMS= 0.69725E-03 Markov E=    -399.0990905     t=   234716.5
Qu      59945 E=     -377.7799089545 steps=  926 RMS= 0.98044E-03 Markov E=    -399.0990812     t=   234720.3
Qu      59946 E=     -383.0837460989 steps=  479 RMS= 0.86446E-03 Markov E=    -399.0990812     t=   234722.0
Qu      59947 E=     -398.6398440434 steps=  495 RMS= 0.83963E-03 Markov E=    -399.0990812     t=   234723.7
Qu      59948 E=     -386.1718606584 steps=  524 RMS= 0.97992E-03 Markov E=    -398.6398440     t=   234725.5
Qu      59949 E=     -398.6398326193 steps=  565 RMS= 0.90727E-03 Markov E=    -398.6398440     t=   234727.6
Qu      59950 E=     -381.8957820951 steps=  831 RMS= 0.98063E-03 Markov E=    -398.6398326     t=   234731.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      59951 E=     -398.6398639173 steps=  480 RMS= 0.93205E-03 Markov E=    -398.6398326     t=   234732.6
Qu      59952 E=     -368.6213232469 steps=  636 RMS= 0.91798E-03 Markov E=    -398.6398639     t=   234735.1
Qu      59953 E=     -390.2211535454 steps=  467 RMS= 0.92988E-03 Markov E=    -398.6398639     t=   234736.6
Qu      59954 E=     -387.4777484568 steps=  462 RMS= 0.99825E-03 Markov E=    -398.6398639     t=   234738.1
Qu      59955 E=     -369.7615822399 steps=  821 RMS= 0.88335E-03 Markov E=    -398.6398639     t=   234741.4
Qu      59956 E=     -398.6398523742 steps=  449 RMS= 0.97863E-03 Markov E=    -398.6398639     t=   234742.9
Qu      59957 E=     -372.9931091862 steps=  617 RMS= 0.64116E-03 Markov E=    -398.6398524     t=   234745.2
Qu      59958 E=     -385.2829401012 steps=  566 RMS= 0.97787E-03 Markov E=    -398.6398524     t=   234747.3
Qu      59959 E=     -368.4560528241 steps=  709 RMS= 0.99471E-03 Markov E=    -398.6398524     t=   234750.1
Qu      59960 E=     -391.5275361211 steps=  738 RMS= 0.94568E-03 Markov E=    -398.6398524     t=   234753.1
Qu      59961 E=     -367.0973658461 steps=  886 RMS= 0.84017E-03 Markov E=    -398.6398524     t=   234756.9
Qu      59962 E=     -399.0990663580 steps=  604 RMS= 0.82207E-03 Markov E=    -398.6398524     t=   234759.2
Qu      59963 E=     -399.0990613508 steps=  464 RMS= 0.74078E-03 Markov E=    -399.0990664     t=   234760.7
Qu      59964 E=     -393.9423885960 steps=  499 RMS= 0.97172E-03 Markov E=    -399.0990614     t=   234762.4
Qu      59965 E=     -399.1040838476 steps=  671 RMS= 0.92038E-03 Markov E=    -399.0990614     t=   234764.9
Qu      59966 E=     -399.0990533619 steps=  435 RMS= 0.95956E-03 Markov E=    -399.1040838     t=   234766.3
Qu      59967 E=     -393.3793107596 steps=  859 RMS= 0.93734E-03 Markov E=    -399.0990534     t=   234769.9
Qu      59968 E=     -396.0088636788 steps=  684 RMS= 0.99448E-03 Markov E=    -399.0990534     t=   234772.6
Qu      59969 E=     -375.5976766205 steps=  979 RMS= 0.55656E-03 Markov E=    -399.0990534     t=   234776.6
Qu      59970 E=     -397.4657314844 steps=  668 RMS= 0.82049E-03 Markov E=    -399.0990534     t=   234779.1
Qu      59971 E=     -387.4701304182 steps=  702 RMS= 0.93459E-03 Markov E=    -399.0990534     t=   234781.9
Qu      59972 E=     -396.9214006981 steps=  479 RMS= 0.95273E-03 Markov E=    -399.0990534     t=   234783.5
Qu      59973 E=     -396.9213403961 steps=  432 RMS= 0.99983E-03 Markov E=    -396.9214007     t=   234784.8
Qu      59974 E=     -396.9213843052 steps=  502 RMS= 0.94821E-03 Markov E=    -396.9213404     t=   234786.5
Qu      59975 E=     -396.4417850053 steps=  735 RMS= 0.79252E-03 Markov E=    -396.9213843     t=   234789.4
Qu      59976 E=     -393.3323014830 steps=  667 RMS= 0.71320E-03 Markov E=    -396.9213843     t=   234792.0
Qu      59977 E=     -396.9896721233 steps=  859 RMS= 0.98664E-03 Markov E=    -393.3323015     t=   234795.6
Qu      59978 E=     -389.7591597058 steps=  671 RMS= 0.88415E-03 Markov E=    -396.9896721     t=   234798.2
Qu      59979 E=     -391.6670015017 steps=  500 RMS= 0.91480E-03 Markov E=    -396.9896721     t=   234799.9
Qu      59980 E=     -394.9178610717 steps=  607 RMS= 0.79205E-03 Markov E=    -396.9896721     t=   234802.2
Qu      59981 E=     -387.8687447203 steps=  699 RMS= 0.98469E-03 Markov E=    -394.9178611     t=   234805.0
Qu      59982 E=     -392.5143274760 steps= 1055 RMS= 0.93452E-03 Markov E=    -394.9178611     t=   234809.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   59983  did not converge
Qu      59983 E=     -389.1424652149 steps=  991 RMS=  2.1718     Markov E=    -392.5143275     t=   234814.1
Qu      59984 E=     -388.0769967618 steps=  827 RMS= 0.88919E-03 Markov E=    -392.5143275     t=   234817.5
Qu      59985 E=     -391.4567147738 steps=  457 RMS= 0.86009E-03 Markov E=    -392.5143275     t=   234819.0
Qu      59986 E=     -390.9831775243 steps=  699 RMS= 0.84162E-03 Markov E=    -392.5143275     t=   234821.7
Qu      59987 E=     -391.3514844506 steps=  672 RMS= 0.93552E-03 Markov E=    -390.9831775     t=   234824.3
Qu      59988 E=     -391.3514134964 steps=  441 RMS= 0.98294E-03 Markov E=    -391.3514845     t=   234825.7
Qu      59989 E=     -388.0606676728 steps=  501 RMS= 0.97064E-03 Markov E=    -391.3514135     t=   234827.3
Qu      59990 E=     -396.2223016000 steps=  802 RMS= 0.96547E-03 Markov E=    -391.3514135     t=   234830.7
Qu      59991 E=     -384.9808763880 steps=  602 RMS= 0.92137E-03 Markov E=    -396.2223016     t=   234833.0
Qu      59992 E=     -388.3912789845 steps=  747 RMS= 0.92904E-03 Markov E=    -396.2223016     t=   234836.0
Qu      59993 E=     -382.6699790009 steps=  936 RMS= 0.84288E-03 Markov E=    -396.2223016     t=   234840.1
Qu      59994 E=     -384.1366906732 steps=  625 RMS= 0.97577E-03 Markov E=    -396.2223016     t=   234842.4
Qu      59995 E=     -392.9088347515 steps=  502 RMS= 0.70013E-03 Markov E=    -396.2223016     t=   234844.1
Qu      59996 E=     -374.3396987784 steps=  765 RMS= 0.83798E-03 Markov E=    -396.2223016     t=   234847.2
Qu      59997 E=     -387.5540240959 steps=  950 RMS= 0.72878E-03 Markov E=    -396.2223016     t=   234851.2
Qu      59998 E=     -393.5843779537 steps=  685 RMS= 0.61262E-03 Markov E=    -396.2223016     t=   234854.0
Qu      59999 E=     -393.7508878133 steps=  850 RMS= 0.83056E-03 Markov E=    -396.2223016     t=   234857.6
Qu      60000 E=     -380.2363111142 steps=  580 RMS= 0.90892E-03 Markov E=    -396.2223016     t=   234859.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      60001 E=     -391.6775122594 steps=  541 RMS= 0.98317E-03 Markov E=    -396.2223016     t=   234861.7
Qu      60002 E=     -375.6938907051 steps=  634 RMS= 0.99077E-03 Markov E=    -396.2223016     t=   234864.1
Qu      60003 E=     -382.8113545380 steps=  616 RMS= 0.73136E-03 Markov E=    -396.2223016     t=   234866.4
Qu      60004 E=     -390.6234664634 steps=  409 RMS= 0.90438E-03 Markov E=    -396.2223016     t=   234867.7
Qu      60005 E=     -390.8518938468 steps=  763 RMS= 0.88061E-03 Markov E=    -396.2223016     t=   234870.8
Qu      60006 E=     -374.9746989857 steps=  772 RMS= 0.66735E-03 Markov E=    -396.2223016     t=   234874.0
Qu      60007 E=     -391.2816400741 steps=  457 RMS= 0.96616E-03 Markov E=    -396.2223016     t=   234875.5
Qu      60008 E=     -388.8969611008 steps=  961 RMS= 0.61850E-03 Markov E=    -396.2223016     t=   234879.7
Qu      60009 E=     -384.1807125323 steps=  596 RMS= 0.88154E-03 Markov E=    -396.2223016     t=   234881.9
Qu      60010 E=     -391.5331289111 steps=  593 RMS= 0.92962E-03 Markov E=    -396.2223016     t=   234884.1
Qu      60011 E=     -385.1645862865 steps=  512 RMS= 0.92258E-03 Markov E=    -396.2223016     t=   234885.8
Qu      60012 E=     -386.5887690209 steps=  701 RMS= 0.82481E-03 Markov E=    -396.2223016     t=   234888.6
Qu      60013 E=     -379.3748692391 steps=  606 RMS= 0.92192E-03 Markov E=    -396.2223016     t=   234897.1
Qu      60014 E=     -373.7708185845 steps=  711 RMS= 0.81284E-03 Markov E=    -396.2223016     t=   234903.2
Qu      60015 E=     -383.3897081298 steps=  934 RMS= 0.82658E-03 Markov E=    -396.2223016     t=   234907.3
Qu      60016 E=     -387.8655331736 steps=  436 RMS= 0.98865E-03 Markov E=    -396.2223016     t=   234908.7
Qu      60017 E=     -384.6330282861 steps=  874 RMS= 0.94731E-03 Markov E=    -396.2223016     t=   234912.4
Qu      60018 E=     -382.5568287874 steps=  783 RMS= 0.89384E-03 Markov E=    -396.2223016     t=   234915.7
Qu      60019 E=     -385.0934967717 steps=  893 RMS= 0.85639E-03 Markov E=    -396.2223016     t=   234919.5
Qu      60020 E=     -381.9895628493 steps=  664 RMS= 0.91392E-03 Markov E=    -396.2223016     t=   234922.1
Qu      60021 E=     -392.3023811342 steps=  592 RMS= 0.75269E-03 Markov E=    -396.2223016     t=   234924.3
Qu      60022 E=     -373.8433623944 steps=  916 RMS= 0.93290E-03 Markov E=    -396.2223016     t=   234928.2
Qu      60023 E=     -380.7078736017 steps=  553 RMS= 0.98581E-03 Markov E=    -396.2223016     t=   234930.2
Qu      60024 E=     -390.9282843743 steps=  589 RMS= 0.65271E-03 Markov E=    -396.2223016     t=   234932.4
Qu      60025 E=     -390.6494208870 steps=  443 RMS= 0.89814E-03 Markov E=    -396.2223016     t=   234933.8
Qu      60026 E=     -379.3031544105 steps=  485 RMS= 0.75898E-03 Markov E=    -396.2223016     t=   234935.4
Qu      60027 E=     -371.9844041528 steps=  766 RMS= 0.95120E-03 Markov E=    -396.2223016     t=   234938.4
Qu      60028 E=     -392.4950560755 steps=  667 RMS= 0.89961E-03 Markov E=    -396.2223016     t=   234941.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60029  did not converge
Qu      60029 E=     -396.9654107971 steps=  986 RMS= 0.25437E-01 Markov E=    -396.2223016     t=   234945.3
Qu      60030 E=     -391.4719981380 steps=  587 RMS= 0.86487E-03 Markov E=    -396.9654108     t=   234947.3
Qu      60031 E=     -395.5986391578 steps=  329 RMS= 0.97816E-03 Markov E=    -396.9654108     t=   234948.1
Qu      60032 E=     -395.5986254898 steps=  358 RMS= 0.99968E-03 Markov E=    -395.5986392     t=   234949.0
Qu      60033 E=     -393.5024889543 steps=  892 RMS= 0.90448E-03 Markov E=    -395.5986255     t=   234952.1
Qu      60034 E=     3330.8645687508 steps= 1074 RMS= 0.90614E-03 Markov E=    -395.5986255     t=   234956.0
Qu      60035 E=     -381.9370059182 steps=  481 RMS= 0.98770E-03 Markov E=    -395.5986255     t=   234957.4
Qu      60036 E=     -390.3551277662 steps=  640 RMS= 0.88274E-03 Markov E=    -395.5986255     t=   234959.5
Qu      60037 E=     -390.9136296164 steps=  522 RMS= 0.95439E-03 Markov E=    -395.5986255     t=   234961.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60038  did not converge
Qu      60038 E=   418359.9287663162 steps= 5316 RMS= 0.26796E-01 Markov E=    -395.5986255     t=   234984.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60039  did not converge
Qu      60039 E=   403067.1599512720 steps= 7211 RMS= 0.11251E-01 Markov E=    -395.5986255     t=   235016.5
WARNING - Quench   60040  did not converge
Qu      60040 E=  1008141.9802330660 steps=10000 RMS=  12.124     Markov E=    -395.5986255     t=   235060.2
Qu      60041 E=     -389.2490933255 steps=  707 RMS= 0.98745E-03 Markov E=    -395.5986255     t=   235062.6
Qu      60042 E=     -394.5996725146 steps=  473 RMS= 0.85027E-03 Markov E=    -395.5986255     t=   235064.0
Qu      60043 E=     -391.0852381636 steps=  528 RMS= 0.92302E-03 Markov E=    -394.5996725     t=   235065.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60044  did not converge
Qu      60044 E=     -393.5644332667 steps=  994 RMS=  3.2021     Markov E=    -394.5996725     t=   235069.1
Qu      60045 E=     -394.7126423849 steps=  732 RMS= 0.76635E-03 Markov E=    -393.5644333     t=   235071.6
Qu      60046 E=     -386.4528318717 steps= 1056 RMS= 0.63706E-03 Markov E=    -394.7126424     t=   235075.3
Qu      60047 E=     -386.4667968714 steps=  711 RMS= 0.99882E-03 Markov E=    -394.7126424     t=   235077.5
Qu      60048 E=     -394.7126593742 steps=  407 RMS= 0.75766E-03 Markov E=    -394.7126424     t=   235078.6
Qu      60049 E=     -386.8799116708 steps=  626 RMS= 0.91787E-03 Markov E=    -394.7126594     t=   235080.6
Qu      60050 E=     -389.8945990871 steps=  657 RMS= 0.82560E-03 Markov E=    -394.7126594     t=   235082.7
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      60051 E=     -391.1152036717 steps=  764 RMS= 0.70309E-03 Markov E=    -394.7126594     t=   235085.3
Qu      60052 E=     -394.7126485026 steps=  551 RMS= 0.86012E-03 Markov E=    -394.7126594     t=   235087.0
Qu      60053 E=     -390.9096920361 steps=  665 RMS= 0.83044E-03 Markov E=    -394.7126485     t=   235089.2
Qu      60054 E=     -389.2417273124 steps= 1066 RMS= 0.96215E-03 Markov E=    -394.7126485     t=   235093.2
Qu      60055 E=     -378.8422343972 steps=  929 RMS= 0.69995E-03 Markov E=    -394.7126485     t=   235096.3
Qu      60056 E=     -394.7127038816 steps=  694 RMS= 0.92736E-03 Markov E=    -394.7126485     t=   235098.6
Qu      60057 E=     -386.7566691071 steps=  731 RMS= 0.94001E-03 Markov E=    -394.7127039     t=   235101.0
Qu      60058 E=     -394.7127131229 steps=  558 RMS= 0.99206E-03 Markov E=    -394.7127039     t=   235102.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60059  did not converge
Qu      60059 E=     -394.7197690680 steps=  986 RMS= 0.99996E-02 Markov E=    -394.7127131     t=   235106.4
Qu      60060 E=     -389.6448283285 steps=  902 RMS= 0.99641E-03 Markov E=    -394.7197691     t=   235109.4
Qu      60061 E=     -386.9850381450 steps=  688 RMS= 0.95142E-03 Markov E=    -394.7197691     t=   235111.7
Qu      60062 E=     -387.7693848508 steps=  929 RMS= 0.73982E-03 Markov E=    -394.7197691     t=   235115.0
Qu      60063 E=     -390.5567336116 steps=  579 RMS= 0.88989E-03 Markov E=    -394.7197691     t=   235116.8
Qu      60064 E=     -394.9563441200 steps=  714 RMS= 0.95780E-03 Markov E=    -390.5567336     t=   235119.2
Qu      60065 E=     -394.9563456822 steps=  432 RMS= 0.83645E-03 Markov E=    -394.9563441     t=   235120.4
Qu      60066 E=     -391.7208430496 steps=  847 RMS= 0.96158E-03 Markov E=    -394.9563457     t=   235123.4
Qu      60067 E=     -392.6259235768 steps=  493 RMS= 0.99433E-03 Markov E=    -394.9563457     t=   235124.9
Qu      60068 E=     -395.0079842662 steps=  555 RMS= 0.69455E-03 Markov E=    -394.9563457     t=   235126.6
Qu      60069 E=     -389.8954108224 steps=  531 RMS= 0.98185E-03 Markov E=    -395.0079843     t=   235128.2
Qu      60070 E=     -387.6438521582 steps=  715 RMS= 0.88059E-03 Markov E=    -395.0079843     t=   235130.6
Qu      60071 E=     -388.8963791603 steps=  923 RMS= 0.74697E-03 Markov E=    -395.0079843     t=   235133.8
Qu      60072 E=     -392.7473273630 steps=  618 RMS= 0.99556E-03 Markov E=    -395.0079843     t=   235135.9
Qu      60073 E=     -393.6930785528 steps=  546 RMS= 0.94138E-03 Markov E=    -395.0079843     t=   235137.6
Qu      60074 E=     -390.5565954531 steps=  763 RMS= 0.93285E-03 Markov E=    -395.0079843     t=   235140.2
Qu      60075 E=     -389.3898082766 steps=  843 RMS= 0.73722E-03 Markov E=    -395.0079843     t=   235143.0
WARNING - Quench   60076  did not converge
Qu      60076 E=  1005817.6351280960 steps=10000 RMS=  2.6643     Markov E=    -395.0079843     t=   235187.3
Qu      60077 E=     -395.0079364415 steps=  398 RMS= 0.99982E-03 Markov E=    -395.0079843     t=   235188.4
Qu      60078 E=     -376.3976521611 steps= 1416 RMS= 0.91988E-03 Markov E=    -395.0079364     t=   235193.6
Qu      60079 E=     -391.4490279654 steps=  490 RMS= 0.93136E-03 Markov E=    -395.0079364     t=   235195.1
Qu      60080 E=     -390.3281049029 steps=  648 RMS= 0.52528E-03 Markov E=    -395.0079364     t=   235197.2
Qu      60081 E=     -388.1033774542 steps=  744 RMS= 0.91410E-03 Markov E=    -395.0079364     t=   235199.7
Qu      60082 E=     -394.9564140655 steps=  526 RMS= 0.97271E-03 Markov E=    -395.0079364     t=   235201.3
Qu      60083 E=     -388.1048804722 steps= 1032 RMS= 0.59171E-03 Markov E=    -394.9564141     t=   235205.0
Qu      60084 E=     -386.8201806073 steps=  856 RMS= 0.80517E-03 Markov E=    -394.9564141     t=   235208.1
Qu      60085 E=     -394.9564154164 steps=  356 RMS= 0.85670E-03 Markov E=    -394.9564141     t=   235209.0
Qu      60086 E=     -391.7588179877 steps=  834 RMS= 0.79607E-03 Markov E=    -394.9564154     t=   235211.9
Qu      60087 E=     -387.7171566563 steps= 1371 RMS= 0.92801E-03 Markov E=    -394.9564154     t=   235216.9
Qu      60088 E=     -395.0079912166 steps=  523 RMS= 0.69993E-03 Markov E=    -394.9564154     t=   235218.4
Qu      60089 E=     -391.7588316761 steps=  696 RMS= 0.91400E-03 Markov E=    -395.0079912     t=   235220.7
Qu      60090 E=     -395.7434137951 steps=  645 RMS= 0.98695E-03 Markov E=    -395.0079912     t=   235222.9
Qu      60091 E=     -393.9636289990 steps=  709 RMS= 0.86353E-03 Markov E=    -395.7434138     t=   235225.3
Qu      60092 E=     -392.5655878413 steps=  676 RMS= 0.95933E-03 Markov E=    -395.7434138     t=   235227.6
Qu      60093 E=     -391.1262650461 steps=  441 RMS= 0.94315E-03 Markov E=    -395.7434138     t=   235228.8
Qu      60094 E=     -392.4799143358 steps=  725 RMS= 0.76277E-03 Markov E=    -395.7434138     t=   235231.3
WARNING - Quench   60095  did not converge
Qu      60095 E=  2878741.1149818360 steps=10000 RMS=  1.8292     Markov E=    -395.7434138     t=   235276.4
Qu      60096 E=     -395.6761628727 steps=  713 RMS= 0.91320E-03 Markov E=    -395.7434138     t=   235278.8
Qu      60097 E=     -382.4447901830 steps=  962 RMS= 0.72237E-03 Markov E=    -395.6761629     t=   235282.2
Qu      60098 E=     -386.4436511623 steps=  630 RMS= 0.90326E-03 Markov E=    -395.6761629     t=   235284.2
Qu      60099 E=     -386.5316798653 steps=  652 RMS= 0.81491E-03 Markov E=    -395.6761629     t=   235286.3
Qu      60100 E=     -395.6751592138 steps=  442 RMS= 0.92206E-03 Markov E=    -395.6761629     t=   235287.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      60101 E=     -395.6751868348 steps=  806 RMS= 0.96004E-03 Markov E=    -395.6751592     t=   235290.4
Qu      60102 E=     -389.5897788603 steps= 1002 RMS= 0.77327E-03 Markov E=    -395.6751868     t=   235294.0
Qu      60103 E=     -391.5145529299 steps=  883 RMS= 0.97765E-03 Markov E=    -395.6751868     t=   235297.1
Qu      60104 E=     3312.7070322989 steps= 1092 RMS= 0.83205E-03 Markov E=    -395.6751868     t=   235301.2
Qu      60105 E=     -395.7433789588 steps=  599 RMS= 0.81112E-03 Markov E=    -395.6751868     t=   235303.0
Qu      60106 E=     3314.6425041304 steps=  714 RMS= 0.87791E-03 Markov E=    -395.7433790     t=   235305.4
Qu      60107 E=     -388.8192075173 steps=  952 RMS= 0.69509E-03 Markov E=    -395.7433790     t=   235308.8
Qu      60108 E=     -395.6751287073 steps=  417 RMS= 0.91353E-03 Markov E=    -395.7433790     t=   235309.9
Qu      60109 E=     2089.7254710938 steps=  579 RMS= 0.88168E-03 Markov E=    -395.6751287     t=   235311.8
Qu      60110 E=     -388.8189958137 steps=  800 RMS= 0.88910E-03 Markov E=    -395.6751287     t=   235314.5
Qu      60111 E=     -395.7433600507 steps=  514 RMS= 0.78737E-03 Markov E=    -395.6751287     t=   235316.0
Qu      60112 E=     -392.4798859398 steps=  756 RMS= 0.95345E-03 Markov E=    -395.7433601     t=   235318.6
Qu      60113 E=     -392.5691464708 steps=  759 RMS= 0.71131E-03 Markov E=    -392.4798859     t=   235321.2
Qu      60114 E=     -389.4838039749 steps=  650 RMS= 0.90278E-03 Markov E=    -392.5691465     t=   235323.2
Qu      60115 E=     -392.5727696198 steps=  806 RMS= 0.95124E-03 Markov E=    -392.5691465     t=   235325.9
Qu      60116 E=     -390.5766192953 steps=  652 RMS= 0.78847E-03 Markov E=    -392.5727696     t=   235328.1
Qu      60117 E=     -391.3088825039 steps=  874 RMS= 0.82124E-03 Markov E=    -392.5727696     t=   235331.0
Qu      60118 E=     -390.5767729487 steps=  622 RMS= 0.60801E-03 Markov E=    -392.5727696     t=   235333.0
Qu      60119 E=     -392.6791057750 steps=  703 RMS= 0.98997E-03 Markov E=    -390.5767729     t=   235335.4
Qu      60120 E=     -391.2774203188 steps=  515 RMS= 0.58176E-03 Markov E=    -392.6791058     t=   235337.0
Qu      60121 E=     -382.2436420808 steps=  880 RMS= 0.93443E-03 Markov E=    -392.6791058     t=   235340.2
Qu      60122 E=     2092.6526751620 steps=  698 RMS= 0.98824E-03 Markov E=    -392.6791058     t=   235342.6
Qu      60123 E=     -393.0983773891 steps=  693 RMS= 0.83290E-03 Markov E=    -392.6791058     t=   235344.9
Qu      60124 E=     -396.4615858816 steps=  674 RMS= 0.99044E-03 Markov E=    -393.0983774     t=   235347.1
WARNING - Quench   60125  did not converge
Qu      60125 E=   969890.1237947042 steps=10000 RMS=  1.4717     Markov E=    -396.4615859     t=   235391.4
Qu      60126 E=     -396.4616309015 steps=  660 RMS= 0.89754E-03 Markov E=    -396.4615859     t=   235393.6
Qu      60127 E=     -392.5689245418 steps=  716 RMS= 0.93989E-03 Markov E=    -396.4616309     t=   235396.1
Qu      60128 E=     -388.6311608761 steps=  816 RMS= 0.84690E-03 Markov E=    -396.4616309     t=   235398.9
Qu      60129 E=     -396.4614819962 steps=  457 RMS= 0.88253E-03 Markov E=    -396.4616309     t=   235400.2
Qu      60130 E=     -396.4618570485 steps=  742 RMS= 0.91705E-03 Markov E=    -396.4614820     t=   235402.7
Qu      60131 E=     -394.7913306839 steps=  775 RMS= 0.88183E-03 Markov E=    -396.4618570     t=   235405.4
Qu      60132 E=     -385.6684465373 steps=  668 RMS= 0.84152E-03 Markov E=    -396.4618570     t=   235407.6
Qu      60133 E=     -396.4612964745 steps=  411 RMS= 0.94390E-03 Markov E=    -396.4618570     t=   235408.7
Qu      60134 E=     -381.4038572464 steps=  728 RMS= 0.78108E-03 Markov E=    -396.4612965     t=   235411.2
Qu      60135 E=     -396.4616449906 steps=  493 RMS= 0.73893E-03 Markov E=    -396.4612965     t=   235412.7
Qu      60136 E=     -392.8869878999 steps=  712 RMS= 0.65664E-03 Markov E=    -396.4616450     t=   235415.1
Qu      60137 E=     -396.4616434227 steps=  481 RMS= 0.97019E-03 Markov E=    -396.4616450     t=   235416.5
Qu      60138 E=     -385.6105998778 steps=  770 RMS= 0.93118E-03 Markov E=    -396.4616434     t=   235419.1
Qu      60139 E=     -392.5541929257 steps=  731 RMS= 0.78229E-03 Markov E=    -396.4616434     t=   235421.5
Qu      60140 E=     -392.5465594598 steps=  525 RMS= 0.86866E-03 Markov E=    -392.5541929     t=   235423.1
Qu      60141 E=     -392.5691311116 steps=  440 RMS= 0.87882E-03 Markov E=    -392.5465595     t=   235424.3
Qu      60142 E=     -389.9623994946 steps=  472 RMS= 0.77035E-03 Markov E=    -392.5691311     t=   235425.7
Qu      60143 E=     -394.4101782976 steps=  898 RMS= 0.72646E-03 Markov E=    -389.9623995     t=   235428.8
Qu      60144 E=     -395.1818502917 steps=  441 RMS= 0.99961E-03 Markov E=    -394.4101783     t=   235430.0
Qu      60145 E=     -394.3112791042 steps=  509 RMS= 0.94478E-03 Markov E=    -395.1818503     t=   235431.6
Qu      60146 E=     -395.1818884844 steps=  498 RMS= 0.91177E-03 Markov E=    -395.1818503     t=   235433.0
Qu      60147 E=     -394.8515538781 steps=  656 RMS= 0.85767E-03 Markov E=    -395.1818885     t=   235435.1
Qu      60148 E=     -394.8463291912 steps=  730 RMS= 0.79066E-03 Markov E=    -394.8515539     t=   235437.6
Qu      60149 E=     -393.8207601890 steps=  797 RMS= 0.95047E-03 Markov E=    -394.8463292     t=   235440.3
Qu      60150 E=     -389.7536250991 steps=  722 RMS= 0.93221E-03 Markov E=    -393.8207602     t=   235442.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      60151 E=     -393.3818958647 steps=  647 RMS= 0.96626E-03 Markov E=    -393.8207602     t=   235444.6
Qu      60152 E=     -390.8188071772 steps=  566 RMS= 0.96581E-03 Markov E=    -393.3818959     t=   235446.3
Qu      60153 E=     -388.2251427781 steps=  713 RMS= 0.90793E-03 Markov E=    -393.3818959     t=   235448.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60154  did not converge
Qu      60154 E=   390095.1276463863 steps= 9105 RMS= 0.32825E-02 Markov E=    -393.3818959     t=   235488.7
Qu      60155 E=     -393.8207703737 steps=  500 RMS= 0.89134E-03 Markov E=    -393.3818959     t=   235490.1
Qu      60156 E=     -387.3888619289 steps= 1091 RMS= 0.92784E-03 Markov E=    -393.8207704     t=   235494.1
Qu      60157 E=     -393.8206594875 steps=  637 RMS= 0.82146E-03 Markov E=    -393.8207704     t=   235496.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60158  did not converge
Qu      60158 E=     -383.0159955668 steps=  974 RMS= 0.21667E-01 Markov E=    -393.8206595     t=   235499.6
Qu      60159 E=     -393.8208617145 steps=  478 RMS= 0.54463E-03 Markov E=    -393.8206595     t=   235500.9
Qu      60160 E=     -386.0797118104 steps=  610 RMS= 0.89258E-03 Markov E=    -393.8208617     t=   235502.9
Qu      60161 E=     -393.0328163460 steps=  558 RMS= 0.98904E-03 Markov E=    -393.8208617     t=   235504.6
Qu      60162 E=     -393.6031882954 steps=  537 RMS= 0.90422E-03 Markov E=    -393.8208617     t=   235506.2
Qu      60163 E=     -393.6032830409 steps=  477 RMS= 0.87332E-03 Markov E=    -393.6031883     t=   235507.6
Qu      60164 E=     -381.0684008169 steps=  697 RMS= 0.87529E-03 Markov E=    -393.6032830     t=   235509.6
Qu      60165 E=     -393.8799321141 steps=  499 RMS= 0.92678E-03 Markov E=    -393.6032830     t=   235511.0
Qu      60166 E=     -393.6031615865 steps=  440 RMS= 0.84348E-03 Markov E=    -393.8799321     t=   235512.2
Qu      60167 E=     -393.6032805267 steps=  585 RMS= 0.85964E-03 Markov E=    -393.6031616     t=   235514.0
Qu      60168 E=     -393.6033296364 steps=  737 RMS= 0.97562E-03 Markov E=    -393.6032805     t=   235516.5
Qu      60169 E=     -393.8799958932 steps=  504 RMS= 0.80981E-03 Markov E=    -393.6033296     t=   235517.9
Qu      60170 E=     -393.8801186868 steps=  898 RMS= 0.98802E-03 Markov E=    -393.8799959     t=   235521.1
Qu      60171 E=     -393.8799860857 steps=  491 RMS= 0.82303E-03 Markov E=    -393.8801187     t=   235522.4
Qu      60172 E=     -393.8799267652 steps=  539 RMS= 0.97096E-03 Markov E=    -393.8799861     t=   235524.1
Qu      60173 E=     -393.8799773768 steps=  575 RMS= 0.99778E-03 Markov E=    -393.8799268     t=   235525.8
Qu      60174 E=     -393.8800558567 steps=  586 RMS= 0.96303E-03 Markov E=    -393.8799774     t=   235527.6
Qu      60175 E=     -391.9968228921 steps=  759 RMS= 0.95351E-03 Markov E=    -393.8800559     t=   235530.2
Qu      60176 E=     -390.8105924373 steps=  859 RMS= 0.89498E-03 Markov E=    -391.9968229     t=   235533.2
Qu      60177 E=     -388.4319860889 steps=  909 RMS= 0.42752E-03 Markov E=    -391.9968229     t=   235536.4
Qu      60178 E=     -386.7711913984 steps=  469 RMS= 0.96683E-03 Markov E=    -391.9968229     t=   235537.7
Qu      60179 E=     -391.9968399518 steps=  515 RMS= 0.70460E-03 Markov E=    -391.9968229     t=   235539.3
Qu      60180 E=     -391.9968283215 steps=  420 RMS= 0.74382E-03 Markov E=    -391.9968400     t=   235540.4
Qu      60181 E=     5766.1986172915 steps=  790 RMS= 0.68911E-03 Markov E=    -391.9968283     t=   235543.1
Qu      60182 E=     -391.9968694944 steps=  830 RMS= 0.57136E-03 Markov E=    -391.9968283     t=   235546.0
Qu      60183 E=     -386.0412284208 steps=  650 RMS= 0.76666E-03 Markov E=    -391.9968695     t=   235547.9
Qu      60184 E=     -391.9967747874 steps=  465 RMS= 0.83481E-03 Markov E=    -391.9968695     t=   235549.2
Qu      60185 E=     -396.0124989188 steps=  517 RMS= 0.84962E-03 Markov E=    -391.9967748     t=   235550.8
Qu      60186 E=     -386.0143912255 steps=  908 RMS= 0.89314E-03 Markov E=    -396.0124989     t=   235554.0
Qu      60187 E=     -389.5406573108 steps=  519 RMS= 0.87590E-03 Markov E=    -396.0124989     t=   235555.6
Qu      60188 E=     -382.9761670538 steps=  606 RMS= 0.90966E-03 Markov E=    -396.0124989     t=   235557.5
Qu      60189 E=     -380.1624717019 steps=  818 RMS= 0.93452E-03 Markov E=    -396.0124989     t=   235560.4
Qu      60190 E=     -381.5484541768 steps=  696 RMS= 0.86568E-03 Markov E=    -396.0124989     t=   235562.6
WARNING - Quench   60191  did not converge
Qu      60191 E=   600642.3469931554 steps=10000 RMS=  5.3257     Markov E=    -396.0124989     t=   235607.3
Qu      60192 E=     -383.2152454644 steps=  702 RMS= 0.95521E-03 Markov E=    -396.0124989     t=   235609.6
Qu      60193 E=     -366.5869679970 steps=  646 RMS= 0.80105E-03 Markov E=    -396.0124989     t=   235611.7
Qu      60194 E=     -385.9935313510 steps=  501 RMS= 0.84488E-03 Markov E=    -396.0124989     t=   235613.2
WARNING - Quench   60195  did not converge
Qu      60195 E=  1341144.1102956030 steps=10000 RMS=  3.2477     Markov E=    -396.0124989     t=   235657.8
Qu      60196 E=     -385.7418399516 steps=  787 RMS= 0.81588E-03 Markov E=    -396.0124989     t=   235660.5
Qu      60197 E=     -389.7073497966 steps=  769 RMS= 0.70861E-03 Markov E=    -396.0124989     t=   235663.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60198  did not converge
Qu      60198 E=   558262.1500100811 steps= 9280 RMS= 0.17636E-01 Markov E=    -396.0124989     t=   235705.1
Qu      60199 E=     -381.5484299716 steps=  786 RMS= 0.71117E-03 Markov E=    -396.0124989     t=   235707.8
Qu      60200 E=     -390.7350491002 steps=  673 RMS= 0.94767E-03 Markov E=    -396.0124989     t=   235710.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      60201 E=     -388.7523013244 steps=  581 RMS= 0.91949E-03 Markov E=    -396.0124989     t=   235712.0
Qu      60202 E=     -387.0294499908 steps=  540 RMS= 0.77432E-03 Markov E=    -396.0124989     t=   235713.7
Qu      60203 E=     -390.6719945240 steps=  928 RMS= 0.68964E-03 Markov E=    -396.0124989     t=   235717.0
WARNING - Quench   60204  did not converge
Qu      60204 E=   421069.0040989196 steps=10000 RMS=  1.6926     Markov E=    -396.0124989     t=   235761.9
Qu      60205 E=     -396.0125109799 steps=  301 RMS= 0.85096E-03 Markov E=    -396.0124989     t=   235762.6
Qu      60206 E=     -396.0125062580 steps=  377 RMS= 0.88313E-03 Markov E=    -396.0125110     t=   235763.6
Qu      60207 E=     -396.0125224235 steps=  490 RMS= 0.97706E-03 Markov E=    -396.0125063     t=   235765.1
Qu      60208 E=     -396.0124959780 steps=  476 RMS= 0.86749E-03 Markov E=    -396.0125224     t=   235766.5
Qu      60209 E=     -392.5058785880 steps=  447 RMS= 0.76935E-03 Markov E=    -396.0124960     t=   235767.8
WARNING - Quench   60210  did not converge
Qu      60210 E=   555674.6785436966 steps=10000 RMS= 0.25889E-01 Markov E=    -396.0124960     t=   235812.2
Qu      60211 E=     -395.5179307699 steps=  484 RMS= 0.96607E-03 Markov E=    -396.0124960     t=   235813.6
Qu      60212 E=     -395.5179974134 steps=  475 RMS= 0.99701E-03 Markov E=    -395.5179308     t=   235815.0
Qu      60213 E=     -388.5575932063 steps=  518 RMS= 0.89248E-03 Markov E=    -395.5179974     t=   235816.5
Qu      60214 E=     -385.9916333120 steps= 1060 RMS= 0.90452E-03 Markov E=    -395.5179974     t=   235820.5
Qu      60215 E=     -395.2197955512 steps=  483 RMS= 0.99838E-03 Markov E=    -395.5179974     t=   235821.9
Qu      60216 E=     -387.2071805638 steps=  886 RMS= 0.63526E-03 Markov E=    -395.2197956     t=   235825.1
Qu      60217 E=     -375.5761992850 steps=  545 RMS= 0.96039E-03 Markov E=    -395.2197956     t=   235826.7
Qu      60218 E=     -389.4397971478 steps=  664 RMS= 0.96224E-03 Markov E=    -395.2197956     t=   235828.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60219  did not converge
Qu      60219 E=     2982.3649260039 steps=  996 RMS= 0.18655E-01 Markov E=    -395.2197956     t=   235832.7
Qu      60220 E=     -390.0804711535 steps=  637 RMS= 0.83910E-03 Markov E=    -395.2197956     t=   235834.8
Qu      60221 E=     -395.5183241046 steps=  467 RMS= 0.99400E-03 Markov E=    -395.2197956     t=   235836.1
Qu      60222 E=     -390.8010450064 steps=  786 RMS= 0.76447E-03 Markov E=    -395.5183241     t=   235838.9
Qu      60223 E=     -388.1301982611 steps=  572 RMS= 0.98645E-03 Markov E=    -395.5183241     t=   235840.7
Qu      60224 E=     -380.7883084728 steps= 1165 RMS= 0.94276E-03 Markov E=    -395.5183241     t=   235845.0
Qu      60225 E=     -384.0758910276 steps=  511 RMS= 0.87517E-03 Markov E=    -395.5183241     t=   235846.6
Qu      60226 E=     -385.0528704637 steps=  589 RMS= 0.79332E-03 Markov E=    -395.5183241     t=   235848.5
Qu      60227 E=     -389.4478496038 steps=  591 RMS= 0.67150E-03 Markov E=    -395.5183241     t=   235850.4
Qu      60228 E=     2100.9640529999 steps=  691 RMS= 0.94721E-03 Markov E=    -395.5183241     t=   235852.8
Qu      60229 E=     -387.5108038458 steps= 1086 RMS= 0.92071E-03 Markov E=    -395.5183241     t=   235856.6
Qu      60230 E=     -384.4453224381 steps= 1095 RMS= 0.95939E-03 Markov E=    -395.5183241     t=   235860.7
Qu      60231 E=     -382.7210988295 steps=  619 RMS= 0.61484E-03 Markov E=    -395.5183241     t=   235862.7
Qu      60232 E=     -375.3902377865 steps=  876 RMS= 0.89158E-03 Markov E=    -395.5183241     t=   235865.7
Qu      60233 E=     -394.8718923054 steps=  439 RMS= 0.97000E-03 Markov E=    -395.5183241     t=   235866.9
Qu      60234 E=     -384.6513240631 steps=  833 RMS= 0.90942E-03 Markov E=    -394.8718923     t=   235869.8
Qu      60235 E=     -384.1656436248 steps=  778 RMS= 0.66522E-03 Markov E=    -394.8718923     t=   235872.6
Qu      60236 E=     -392.7336630206 steps=  503 RMS= 0.64410E-03 Markov E=    -394.8718923     t=   235874.1
Qu      60237 E=     -379.2623478831 steps= 1007 RMS= 0.73672E-03 Markov E=    -394.8718923     t=   235877.8
Qu      60238 E=     -387.4171633207 steps=  603 RMS= 0.75435E-03 Markov E=    -394.8718923     t=   235879.8
Qu      60239 E=     -381.2600269915 steps=  759 RMS= 0.81628E-03 Markov E=    -394.8718923     t=   235882.3
Qu      60240 E=     -380.7371249609 steps=  807 RMS= 0.81517E-03 Markov E=    -394.8718923     t=   235885.1
Qu      60241 E=     -394.8719123322 steps=  519 RMS= 0.94348E-03 Markov E=    -394.8718923     t=   235886.7
Qu      60242 E=     -387.1224188917 steps=  607 RMS= 0.81546E-03 Markov E=    -394.8719123     t=   235888.6
Qu      60243 E=     -386.1778280339 steps=  846 RMS= 0.41351E-03 Markov E=    -394.8719123     t=   235891.6
Qu      60244 E=     -387.3754188092 steps=  852 RMS= 0.92334E-03 Markov E=    -394.8719123     t=   235894.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60245  did not converge
Qu      60245 E=   555413.9424489726 steps= 8655 RMS= 0.21638E-02 Markov E=    -394.8719123     t=   235933.8
Qu      60246 E=     -385.9347839869 steps=  615 RMS= 0.86183E-03 Markov E=    -394.8719123     t=   235935.8
Qu      60247 E=     -386.9205584698 steps=  911 RMS= 0.94466E-03 Markov E=    -394.8719123     t=   235939.0
Qu      60248 E=     -385.7242788443 steps= 1033 RMS= 0.52310E-03 Markov E=    -394.8719123     t=   235942.8
Qu      60249 E=     -386.5529533499 steps=  514 RMS= 0.76610E-03 Markov E=    -394.8719123     t=   235944.3
Qu      60250 E=     -383.5136696445 steps=  634 RMS= 0.88836E-03 Markov E=    -394.8719123     t=   235946.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      60251 E=     -386.1828344769 steps=  549 RMS= 0.73924E-03 Markov E=    -394.8719123     t=   235948.1
Qu      60252 E=     -385.2412977683 steps=  767 RMS= 0.82798E-03 Markov E=    -394.8719123     t=   235950.8
Qu      60253 E=     -387.1224271213 steps=  535 RMS= 0.87993E-03 Markov E=    -394.8719123     t=   235952.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60254  did not converge
Qu      60254 E=   390110.1901854348 steps= 7845 RMS= 0.27881E-01 Markov E=    -394.8719123     t=   235985.5
Qu      60255 E=     -390.9487656973 steps=  807 RMS= 0.82210E-03 Markov E=    -394.8719123     t=   235988.3
Qu      60256 E=     -389.2001556863 steps=  861 RMS= 0.79191E-03 Markov E=    -390.9487657     t=   235991.2
Qu      60257 E=     -390.9510319415 steps=  947 RMS= 0.99817E-03 Markov E=    -390.9487657     t=   235994.5
Qu      60258 E=     -378.0650691005 steps= 1142 RMS= 0.79051E-03 Markov E=    -390.9510319     t=   235998.7
Qu      60259 E=     -389.2760785190 steps=  928 RMS= 0.93296E-03 Markov E=    -390.9510319     t=   236002.0
Qu      60260 E=     -383.7368574841 steps=  924 RMS= 0.76639E-03 Markov E=    -390.9510319     t=   236005.2
Qu      60261 E=     -386.8992124491 steps=  594 RMS= 0.99155E-03 Markov E=    -390.9510319     t=   236007.0
Qu      60262 E=     -390.4389540664 steps=  577 RMS= 0.90084E-03 Markov E=    -390.9510319     t=   236008.8
Qu      60263 E=     -389.3121260828 steps=  580 RMS= 0.64266E-03 Markov E=    -390.4389541     t=   236010.6
Qu      60264 E=     -380.9071898890 steps=  643 RMS= 0.72358E-03 Markov E=    -389.3121261     t=   236012.6
Qu      60265 E=     -380.2458129970 steps=  864 RMS= 0.95254E-03 Markov E=    -389.3121261     t=   236015.6
Qu      60266 E=     -387.9058165190 steps=  560 RMS= 0.88595E-03 Markov E=    -389.3121261     t=   236017.4
Qu      60267 E=     -389.2236445756 steps=  599 RMS= 0.78344E-03 Markov E=    -389.3121261     t=   236019.3
Qu      60268 E=     -386.9475323661 steps=  513 RMS= 0.86880E-03 Markov E=    -389.2236446     t=   236020.8
Qu      60269 E=     -388.6685859705 steps=  666 RMS= 0.83134E-03 Markov E=    -389.2236446     t=   236023.0
Qu      60270 E=     -388.7357797367 steps=  547 RMS= 0.99784E-03 Markov E=    -388.6685860     t=   236024.7
Qu      60271 E=     -381.8812915462 steps=  892 RMS= 0.81951E-03 Markov E=    -388.7357797     t=   236027.9
Qu      60272 E=     -378.7992972634 steps= 1001 RMS= 0.89244E-03 Markov E=    -388.7357797     t=   236031.4
Qu      60273 E=     -387.1501651216 steps=  656 RMS= 0.92894E-03 Markov E=    -388.7357797     t=   236033.6
Qu      60274 E=     -387.3899152354 steps=  855 RMS= 0.93480E-03 Markov E=    -388.7357797     t=   236036.6
Qu      60275 E=     -382.1867655828 steps=  885 RMS= 0.59207E-03 Markov E=    -388.7357797     t=   236039.7
Qu      60276 E=     -379.2396841265 steps=  620 RMS= 0.92473E-03 Markov E=    -388.7357797     t=   236041.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60277  did not converge
Qu      60277 E=     -388.9800983008 steps=  992 RMS= 0.99128E-01 Markov E=    -388.7357797     t=   236045.4
Qu      60278 E=     -392.5801027628 steps=  625 RMS= 0.86765E-03 Markov E=    -388.9800983     t=   236047.4
Qu      60279 E=     -392.6502758988 steps=  572 RMS= 0.91831E-03 Markov E=    -392.5801028     t=   236049.2
Qu      60280 E=     -392.3060346670 steps=  527 RMS= 0.90824E-03 Markov E=    -392.6502759     t=   236050.8
Qu      60281 E=     -385.4871980279 steps=  689 RMS= 0.53359E-03 Markov E=    -392.3060347     t=   236053.1
Qu      60282 E=     -383.7890787738 steps=  519 RMS= 0.96948E-03 Markov E=    -392.3060347     t=   236054.6
Qu      60283 E=     -387.2595322161 steps=  889 RMS= 0.77097E-03 Markov E=    -392.3060347     t=   236057.7
Qu      60284 E=     -387.0320365965 steps=  866 RMS= 0.94153E-03 Markov E=    -392.3060347     t=   236060.7
Qu      60285 E=     -393.3001723008 steps=  548 RMS= 0.89485E-03 Markov E=    -392.3060347     t=   236062.4
Qu      60286 E=     -393.3001838652 steps=  476 RMS= 0.81254E-03 Markov E=    -393.3001723     t=   236063.8
Qu      60287 E=     -394.0459400658 steps=  407 RMS= 0.93189E-03 Markov E=    -393.3001839     t=   236064.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60288  did not converge
Qu      60288 E=     -385.4354877894 steps=  990 RMS= 0.44809E-01 Markov E=    -394.0459401     t=   236068.6
Qu      60289 E=     -394.0641557224 steps=  952 RMS= 0.66220E-03 Markov E=    -394.0459401     t=   236072.1
Qu      60290 E=     -389.1598889764 steps=  448 RMS= 0.98750E-03 Markov E=    -394.0641557     t=   236073.3
Qu      60291 E=     -392.6146028453 steps=  441 RMS= 0.77486E-03 Markov E=    -394.0641557     t=   236074.6
Qu      60292 E=     -391.5350268716 steps=  849 RMS= 0.98038E-03 Markov E=    -394.0641557     t=   236077.7
Qu      60293 E=     -388.7136408752 steps=  711 RMS= 0.58138E-03 Markov E=    -394.0641557     t=   236080.1
Qu      60294 E=     -387.1993185381 steps=  663 RMS= 0.77302E-03 Markov E=    -394.0641557     t=   236082.2
Qu      60295 E=     -391.4446963219 steps=  777 RMS= 0.95470E-03 Markov E=    -394.0641557     t=   236084.9
Qu      60296 E=     -384.9944157564 steps=  746 RMS= 0.80841E-03 Markov E=    -394.0641557     t=   236087.4
Qu      60297 E=     -375.7301967119 steps=  528 RMS= 0.87085E-03 Markov E=    -394.0641557     t=   236089.0
Qu      60298 E=     -387.3287803906 steps=  615 RMS= 0.82621E-03 Markov E=    -394.0641557     t=   236090.9
Qu      60299 E=     -386.9807279618 steps=  471 RMS= 0.76633E-03 Markov E=    -394.0641557     t=   236092.3
Qu      60300 E=     -387.7147389517 steps=  772 RMS= 0.82806E-03 Markov E=    -394.0641557     t=   236095.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      60301 E=     -391.9065225512 steps=  481 RMS= 0.91567E-03 Markov E=    -394.0641557     t=   236096.4
Qu      60302 E=     -390.6941890530 steps=  461 RMS= 0.96911E-03 Markov E=    -391.9065226     t=   236097.8
Qu      60303 E=     -392.0361861065 steps=  496 RMS= 0.92442E-03 Markov E=    -390.6941891     t=   236099.2
Qu      60304 E=     -388.3795767040 steps=  876 RMS= 0.99176E-03 Markov E=    -392.0361861     t=   236102.3
Qu      60305 E=     -392.3626994835 steps=  935 RMS= 0.96110E-03 Markov E=    -392.0361861     t=   236105.7
Qu      60306 E=     -392.3626123184 steps=  628 RMS= 0.96038E-03 Markov E=    -392.3626995     t=   236107.8
Qu      60307 E=     -390.0592292936 steps=  612 RMS= 0.98721E-03 Markov E=    -392.3626123     t=   236109.8
Qu      60308 E=     -389.0233198206 steps=  485 RMS= 0.91983E-03 Markov E=    -392.3626123     t=   236111.2
Qu      60309 E=     -392.3358164574 steps=  663 RMS= 0.94364E-03 Markov E=    -392.3626123     t=   236113.4
Qu      60310 E=     -388.9078991679 steps= 1202 RMS= 0.84474E-03 Markov E=    -392.3358165     t=   236117.9
Qu      60311 E=     -392.3359051596 steps=  733 RMS= 0.77118E-03 Markov E=    -392.3358165     t=   236120.5
Qu      60312 E=     -392.3359182769 steps=  508 RMS= 0.80563E-03 Markov E=    -392.3359052     t=   236122.0
Qu      60313 E=     -374.8520377102 steps=  830 RMS= 0.86093E-03 Markov E=    -392.3359183     t=   236125.0
Qu      60314 E=     -381.3045172664 steps=  566 RMS= 0.97033E-03 Markov E=    -392.3359183     t=   236126.8
Qu      60315 E=     -392.3360713212 steps=  730 RMS= 0.73951E-03 Markov E=    -392.3359183     t=   236129.3
Qu      60316 E=     -390.6680872704 steps=  760 RMS= 0.92819E-03 Markov E=    -392.3360713     t=   236131.9
Qu      60317 E=     -390.6680506272 steps=  374 RMS= 0.97862E-03 Markov E=    -390.6680873     t=   236132.9
Qu      60318 E=     -376.1209491628 steps=  802 RMS= 0.95173E-03 Markov E=    -390.6680506     t=   236135.7
Qu      60319 E=     -390.6680933762 steps=  497 RMS= 0.93442E-03 Markov E=    -390.6680506     t=   236137.2
Qu      60320 E=     -390.0591928139 steps=  496 RMS= 0.71261E-03 Markov E=    -390.6680934     t=   236138.7
Qu      60321 E=     -389.3208541434 steps=  557 RMS= 0.66501E-03 Markov E=    -390.6680934     t=   236140.4
Qu      60322 E=     -384.0491059471 steps=  717 RMS= 0.86814E-03 Markov E=    -389.3208541     t=   236142.7
Qu      60323 E=     -374.4815604584 steps=  730 RMS= 0.91887E-03 Markov E=    -389.3208541     t=   236145.3
Qu      60324 E=     -389.3208587770 steps=  619 RMS= 0.91820E-03 Markov E=    -389.3208541     t=   236147.3
Qu      60325 E=     -378.5086131189 steps=  668 RMS= 0.92789E-03 Markov E=    -389.3208588     t=   236149.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60326  did not converge
Qu      60326 E=   146674.9317806377 steps= 5466 RMS= 0.11274E-02 Markov E=    -389.3208588     t=   236173.4
Qu      60327 E=     -384.0531566298 steps=  674 RMS= 0.79442E-03 Markov E=    -389.3208588     t=   236175.7
Qu      60328 E=     -389.3208749969 steps=  490 RMS= 0.93205E-03 Markov E=    -389.3208588     t=   236177.1
Qu      60329 E=     -389.3208530983 steps=  654 RMS= 0.73530E-03 Markov E=    -389.3208750     t=   236179.2
Qu      60330 E=     -390.0590845465 steps=  685 RMS= 0.85668E-03 Markov E=    -389.3208531     t=   236181.5
Qu      60331 E=     -382.8400057222 steps=  834 RMS= 0.85771E-03 Markov E=    -390.0590845     t=   236184.4
Qu      60332 E=     -390.0585982951 steps=  476 RMS= 0.74901E-03 Markov E=    -390.0590845     t=   236185.7
Qu      60333 E=     -388.5465022044 steps=  944 RMS= 0.86475E-03 Markov E=    -390.0585983     t=   236189.1
Qu      60334 E=     -389.8881051461 steps=  503 RMS= 0.84959E-03 Markov E=    -388.5465022     t=   236190.6
Qu      60335 E=     -389.1769298839 steps=  663 RMS= 0.85930E-03 Markov E=    -389.8881051     t=   236192.8
Qu      60336 E=     -389.1768448155 steps=  498 RMS= 0.90724E-03 Markov E=    -389.1769299     t=   236194.4
Qu      60337 E=     -389.1769415706 steps=  464 RMS= 0.68342E-03 Markov E=    -389.1768448     t=   236195.8
Qu      60338 E=     -389.1769822046 steps=  648 RMS= 0.50480E-03 Markov E=    -389.1769416     t=   236197.8
Qu      60339 E=     -389.3208540565 steps=  478 RMS= 0.91989E-03 Markov E=    -389.1769822     t=   236199.2
Qu      60340 E=     -384.0531414632 steps=  725 RMS= 0.84884E-03 Markov E=    -389.3208541     t=   236202.9
Qu      60341 E=     -396.3903120828 steps=  777 RMS= 0.97164E-03 Markov E=    -389.3208541     t=   236206.1
Qu      60342 E=     -388.8797022531 steps=  525 RMS= 0.65185E-03 Markov E=    -396.3903121     t=   236208.0
Qu      60343 E=     -393.2603161569 steps=  416 RMS= 0.94506E-03 Markov E=    -396.3903121     t=   236209.2
Qu      60344 E=     -395.5046258871 steps=  565 RMS= 0.99287E-03 Markov E=    -393.2603162     t=   236211.3
Qu      60345 E=     -390.9736705642 steps=  739 RMS= 0.93194E-03 Markov E=    -395.5046259     t=   236214.3
Qu      60346 E=     -391.6336112352 steps=  716 RMS= 0.93886E-03 Markov E=    -395.5046259     t=   236217.2
Qu      60347 E=     -383.6108062156 steps=  931 RMS= 0.63672E-03 Markov E=    -395.5046259     t=   236221.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60348  did not converge
Qu      60348 E=   602973.0052204796 steps= 7593 RMS= 0.57177E-01 Markov E=    -395.5046259     t=   236260.0
TRP  11 in SEG  1 has failed the amide bond check with angle66.099 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      60349 E=     -395.5046439007 steps=  489 RMS= 0.90087E-03 Markov E=    -395.5046259     t=   236262.0
Qu      60350 E=     -380.2603729390 steps=  562 RMS= 0.88230E-03 Markov E=    -395.5046439     t=   236264.1
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      60351 E=     -381.8149678289 steps=  689 RMS= 0.94082E-03 Markov E=    -395.5046439     t=   236266.7
Qu      60352 E=     -395.7245322219 steps=  676 RMS= 0.87125E-03 Markov E=    -395.5046439     t=   236268.9
Qu      60353 E=     -387.8188108389 steps=  573 RMS= 0.91600E-03 Markov E=    -395.7245322     t=   236270.6
Qu      60354 E=     -381.9214419997 steps=  805 RMS= 0.90417E-03 Markov E=    -395.7245322     t=   236273.4
Qu      60355 E=     -382.1251096560 steps=  874 RMS= 0.90578E-03 Markov E=    -395.7245322     t=   236277.8
Qu      60356 E=     -395.0859424687 steps=  677 RMS= 0.95166E-03 Markov E=    -395.7245322     t=   236280.6
Qu      60357 E=     -387.3966413424 steps=  411 RMS= 0.95959E-03 Markov E=    -395.0859425     t=   236281.9
Qu      60358 E=     -379.6739268595 steps=  543 RMS= 0.89168E-03 Markov E=    -395.0859425     t=   236283.8
Qu      60359 E=     -395.6216387182 steps=  720 RMS= 0.90000E-03 Markov E=    -395.0859425     t=   236286.7
Qu      60360 E=     -395.6215788318 steps=  416 RMS= 0.80899E-03 Markov E=    -395.6216387     t=   236288.7
WARNING - Quench   60361  did not converge
Qu      60361 E=  1067447.5981657340 steps=10000 RMS= 0.48451E-01 Markov E=    -395.6215788     t=   236337.1
Qu      60362 E=     -395.4228708990 steps=  457 RMS= 0.95313E-03 Markov E=    -395.6215788     t=   236338.4
Qu      60363 E=     -373.6926513840 steps= 1015 RMS= 0.92188E-03 Markov E=    -395.4228709     t=   236342.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60364  did not converge
Qu      60364 E=     -393.7390648218 steps=  992 RMS= 0.62861E-01 Markov E=    -395.4228709     t=   236345.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60365  did not converge
Qu      60365 E=     -375.4435113560 steps=  990 RMS= 0.34077E-01 Markov E=    -395.4228709     t=   236349.4
Qu      60366 E=     -396.6062081112 steps=  343 RMS= 0.74167E-03 Markov E=    -395.4228709     t=   236350.3
Qu      60367 E=     -391.0804913390 steps=  397 RMS= 0.92696E-03 Markov E=    -396.6062081     t=   236351.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60368  did not converge
Qu      60368 E=  1067446.0204807890 steps= 7859 RMS= 0.12262E-01 Markov E=    -396.6062081     t=   236386.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60369  did not converge
Qu      60369 E=   604234.9927140720 steps= 8506 RMS= 0.38876E-01 Markov E=    -396.6062081     t=   236422.2
Qu      60370 E=     -384.9606539020 steps=  730 RMS= 0.93953E-03 Markov E=    -396.6062081     t=   236424.6
Qu      60371 E=     -394.1962410602 steps=  814 RMS= 0.96436E-03 Markov E=    -396.6062081     t=   236427.4
Qu      60372 E=     -380.2149717920 steps=  702 RMS= 0.98515E-03 Markov E=    -396.6062081     t=   236429.7
Qu      60373 E=     -396.6062039026 steps=  516 RMS= 0.98004E-03 Markov E=    -396.6062081     t=   236431.2
Qu      60374 E=     -392.9636989611 steps=  505 RMS= 0.86718E-03 Markov E=    -396.6062039     t=   236432.7
Qu      60375 E=     -393.1190153417 steps=  439 RMS= 0.89524E-03 Markov E=    -396.6062039     t=   236433.9
Qu      60376 E=     -390.9181177085 steps=  648 RMS= 0.97802E-03 Markov E=    -396.6062039     t=   236436.0
Qu      60377 E=     -381.1861443403 steps=  696 RMS= 0.54335E-03 Markov E=    -396.6062039     t=   236438.1
Qu      60378 E=     -376.3141588246 steps=  775 RMS= 0.85489E-03 Markov E=    -396.6062039     t=   236440.7
Qu      60379 E=     -382.4115127838 steps=  590 RMS= 0.71923E-03 Markov E=    -396.6062039     t=   236442.6
Qu      60380 E=     -396.6062161101 steps=  396 RMS= 0.88132E-03 Markov E=    -396.6062039     t=   236443.6
Qu      60381 E=     -395.4228626876 steps=  394 RMS= 0.73441E-03 Markov E=    -396.6062161     t=   236444.6
Qu      60382 E=     -381.4673572869 steps=  715 RMS= 0.85365E-03 Markov E=    -396.6062161     t=   236447.0
Qu      60383 E=     -395.4228745513 steps=  370 RMS= 0.90010E-03 Markov E=    -396.6062161     t=   236447.9
Qu      60384 E=     -389.7181826170 steps=  756 RMS= 0.87361E-03 Markov E=    -396.6062161     t=   236450.5
Qu      60385 E=     -396.6062158232 steps=  617 RMS= 0.70250E-03 Markov E=    -396.6062161     t=   236452.5
Qu      60386 E=     -381.8076013739 steps=  648 RMS= 0.94951E-03 Markov E=    -396.6062158     t=   236454.6
Qu      60387 E=     -368.6290960028 steps=  913 RMS= 0.69253E-03 Markov E=    -396.6062158     t=   236457.8
Qu      60388 E=     -385.8663702008 steps=  913 RMS= 0.84927E-03 Markov E=    -396.6062158     t=   236460.9
Qu      60389 E=     -392.2009501664 steps=  848 RMS= 0.91526E-03 Markov E=    -396.6062158     t=   236463.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60390  did not converge
Qu      60390 E=  1157761.2505019930 steps= 6220 RMS= 0.20706E-01 Markov E=    -396.6062158     t=   236491.0
Qu      60391 E=     -378.6934961850 steps=  487 RMS= 0.99225E-03 Markov E=    -396.6062158     t=   236492.4
Qu      60392 E=     -395.0859604717 steps=  532 RMS= 0.97106E-03 Markov E=    -396.6062158     t=   236493.9
Qu      60393 E=     -393.0630901542 steps=  511 RMS= 0.72819E-03 Markov E=    -395.0859605     t=   236495.5
Qu      60394 E=     3282.8256264158 steps=  897 RMS= 0.47279E-03 Markov E=    -393.0630902     t=   236498.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60395  did not converge
Qu      60395 E=     -398.6292549510 steps=  989 RMS=  2087.7     Markov E=    -393.0630902     t=   236502.1
Qu      60396 E=     -383.9157316730 steps=  903 RMS= 0.86087E-03 Markov E=    -398.6292550     t=   236505.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      60397 E=     -389.1364760532 steps=  907 RMS= 0.86087E-03 Markov E=    -398.6292550     t=   236509.8
Qu      60398 E=     -391.6581452769 steps= 1136 RMS= 0.91184E-03 Markov E=    -398.6292550     t=   236514.1
Qu      60399 E=     -388.2592038842 steps=  675 RMS= 0.83258E-03 Markov E=    -398.6292550     t=   236516.4
Qu      60400 E=     -385.1945961670 steps=  627 RMS= 0.78255E-03 Markov E=    -398.6292550     t=   236518.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      60401 E=     -394.8144544815 steps=  368 RMS= 0.95370E-03 Markov E=    -398.6292550     t=   236519.5
Qu      60402 E=     -389.7599531209 steps=  654 RMS= 0.93314E-03 Markov E=    -398.6292550     t=   236521.7
Qu      60403 E=     -389.7555135593 steps= 1267 RMS= 0.55805E-03 Markov E=    -398.6292550     t=   236526.4
Qu      60404 E=     -392.9460527172 steps=  444 RMS= 0.92099E-03 Markov E=    -398.6292550     t=   236527.6
WARNING - Quench   60405  did not converge
Qu      60405 E=  1008032.0114889940 steps=10000 RMS=  2.8452     Markov E=    -398.6292550     t=   236571.6
Qu      60406 E=     -390.5636470180 steps=  618 RMS= 0.94794E-03 Markov E=    -398.6292550     t=   236573.6
Qu      60407 E=     -387.0121621262 steps=  708 RMS= 0.91252E-03 Markov E=    -398.6292550     t=   236576.0
Qu      60408 E=     -381.1807142980 steps=  860 RMS= 0.81010E-03 Markov E=    -398.6292550     t=   236578.9
Qu      60409 E=     -395.4675673011 steps=  581 RMS= 0.90461E-03 Markov E=    -398.6292550     t=   236580.8
Qu      60410 E=     -393.3861280429 steps=  938 RMS= 0.61546E-03 Markov E=    -398.6292550     t=   236584.2
Qu      60411 E=     -385.4451940579 steps=  865 RMS= 0.97260E-03 Markov E=    -398.6292550     t=   236587.2
Qu      60412 E=     -394.9872128705 steps=  466 RMS= 0.77153E-03 Markov E=    -398.6292550     t=   236588.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60413  did not converge
Qu      60413 E=   407373.8549869584 steps= 6776 RMS= 0.26366E-01 Markov E=    -398.6292550     t=   236618.7
Qu      60414 E=     -395.7486278549 steps=  468 RMS= 0.92822E-03 Markov E=    -398.6292550     t=   236620.0
Qu      60415 E=     -386.9606962361 steps=  611 RMS= 0.96518E-03 Markov E=    -395.7486279     t=   236622.1
Qu      60416 E=     -392.3132509145 steps=  456 RMS= 0.96604E-03 Markov E=    -395.7486279     t=   236623.4
Qu      60417 E=     -379.3086127567 steps=  524 RMS= 0.95438E-03 Markov E=    -395.7486279     t=   236624.9
Qu      60418 E=     -373.9936658498 steps=  467 RMS= 0.98512E-03 Markov E=    -395.7486279     t=   236626.2
Qu      60419 E=     -395.7486054647 steps=  437 RMS= 0.91108E-03 Markov E=    -395.7486279     t=   236627.5
Qu      60420 E=     -395.7485464408 steps=  410 RMS= 0.74189E-03 Markov E=    -395.7486055     t=   236628.6
Qu      60421 E=     -392.2450644655 steps=  458 RMS= 0.95338E-03 Markov E=    -395.7485464     t=   236629.9
Qu      60422 E=     -376.4732326892 steps=  783 RMS= 0.80105E-03 Markov E=    -395.7485464     t=   236632.5
Qu      60423 E=     -394.6893914862 steps=  598 RMS= 0.95930E-03 Markov E=    -395.7485464     t=   236634.5
WARNING - Quench   60424  did not converge
Qu      60424 E=   612260.8501315053 steps=10000 RMS= 0.41942     Markov E=    -395.7485464     t=   236678.4
Qu      60425 E=     -395.7145604781 steps=  832 RMS= 0.94549E-03 Markov E=    -395.7485464     t=   236681.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60426  did not converge
Qu      60426 E=  1488113.5369220420 steps= 5945 RMS= 0.79206E-02 Markov E=    -395.7145605     t=   236707.5
Qu      60427 E=     -395.7455364104 steps=  749 RMS= 0.91548E-03 Markov E=    -395.7145605     t=   236710.0
Qu      60428 E=     -395.7215400195 steps=  707 RMS= 0.67952E-03 Markov E=    -395.7455364     t=   236712.4
Qu      60429 E=     -394.3590441886 steps=  501 RMS= 0.90820E-03 Markov E=    -395.7215400     t=   236713.9
Qu      60430 E=     -392.5263747480 steps=  664 RMS= 0.97723E-03 Markov E=    -394.3590442     t=   236716.1
Qu      60431 E=     -394.3590437531 steps=  395 RMS= 0.93511E-03 Markov E=    -394.3590442     t=   236717.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60432  did not converge
Qu      60432 E=   943192.5473755924 steps= 8021 RMS= 0.10191E-01 Markov E=    -394.3590438     t=   236753.1
Qu      60433 E=     -368.1898017203 steps=  759 RMS= 0.86830E-03 Markov E=    -394.3590438     t=   236755.7
Qu      60434 E=     -384.7836072820 steps=  481 RMS= 0.73708E-03 Markov E=    -394.3590438     t=   236757.1
Qu      60435 E=     -393.9447071644 steps=  808 RMS= 0.75345E-03 Markov E=    -394.3590438     t=   236760.0
Qu      60436 E=     -373.5241317123 steps=  588 RMS= 0.76226E-03 Markov E=    -393.9447072     t=   236761.8
Qu      60437 E=     -390.3925599660 steps=  815 RMS= 0.74193E-03 Markov E=    -393.9447072     t=   236764.7
Qu      60438 E=     -393.9439514441 steps=  689 RMS= 0.90971E-03 Markov E=    -393.9447072     t=   236767.0
Qu      60439 E=     -392.3133126893 steps=  563 RMS= 0.84403E-03 Markov E=    -393.9439514     t=   236768.8
Qu      60440 E=     -390.8500197127 steps=  686 RMS= 0.91604E-03 Markov E=    -393.9439514     t=   236771.1
Qu      60441 E=     -393.9439402364 steps=  660 RMS= 0.68392E-03 Markov E=    -393.9439514     t=   236773.3
Qu      60442 E=     -376.9854638131 steps=  654 RMS= 0.90762E-03 Markov E=    -393.9439402     t=   236775.5
Qu      60443 E=     -387.7379268030 steps=  845 RMS= 0.87838E-03 Markov E=    -393.9439402     t=   236778.4
Qu      60444 E=     -379.1815908490 steps=  720 RMS= 0.81186E-03 Markov E=    -393.9439402     t=   236780.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60445  did not converge
Qu      60445 E=   407366.0102574378 steps= 8684 RMS= 0.11464E-01 Markov E=    -393.9439402     t=   236819.3
Qu      60446 E=     -388.2527642610 steps=  623 RMS= 0.96620E-03 Markov E=    -393.9439402     t=   236821.2
Qu      60447 E=     -390.9769408023 steps=  712 RMS= 0.83988E-03 Markov E=    -393.9439402     t=   236823.7
Qu      60448 E=     -381.8886245599 steps=  516 RMS= 0.92114E-03 Markov E=    -393.9439402     t=   236825.2
Qu      60449 E=     -380.2371161789 steps=  874 RMS= 0.89091E-03 Markov E=    -393.9439402     t=   236828.1
Qu      60450 E=     -390.9789954927 steps=  572 RMS= 0.97463E-03 Markov E=    -393.9439402     t=   236829.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      60451 E=     2995.0811928248 steps=  762 RMS= 0.85600E-03 Markov E=    -393.9439402     t=   236832.4
Qu      60452 E=     -396.3365976483 steps=  554 RMS= 0.84632E-03 Markov E=    -393.9439402     t=   236834.2
Qu      60453 E=     -396.3366195192 steps=  459 RMS= 0.89329E-03 Markov E=    -396.3365976     t=   236835.5
Qu      60454 E=     -388.5689674182 steps=  586 RMS= 0.79198E-03 Markov E=    -396.3366195     t=   236837.3
Qu      60455 E=     -387.7298127029 steps=  810 RMS= 0.85224E-03 Markov E=    -396.3366195     t=   236840.1
Qu      60456 E=     -396.3372402477 steps=  883 RMS= 0.69049E-03 Markov E=    -396.3366195     t=   236843.3
Qu      60457 E=     -387.2430698525 steps=  745 RMS= 0.95450E-03 Markov E=    -396.3372402     t=   236845.7
Qu      60458 E=     -396.8715168696 steps=  513 RMS= 0.76172E-03 Markov E=    -396.3372402     t=   236847.3
Qu      60459 E=     -396.8714871106 steps=  329 RMS= 0.95213E-03 Markov E=    -396.8715169     t=   236848.1
Qu      60460 E=     -396.8839999497 steps=  579 RMS= 0.99316E-03 Markov E=    -396.8714871     t=   236849.9
Qu      60461 E=     -396.8715285234 steps=  473 RMS= 0.84030E-03 Markov E=    -396.8839999     t=   236851.3
Qu      60462 E=     -396.3366135650 steps=  479 RMS= 0.96772E-03 Markov E=    -396.8715285     t=   236852.7
Qu      60463 E=     -392.0572931246 steps=  464 RMS= 0.96890E-03 Markov E=    -396.3366136     t=   236854.0
Qu      60464 E=     -396.2411098244 steps=  600 RMS= 0.91933E-03 Markov E=    -396.3366136     t=   236855.9
Qu      60465 E=     -388.8022197176 steps=  644 RMS= 0.98109E-03 Markov E=    -396.2411098     t=   236858.1
Qu      60466 E=     -394.4279577998 steps=  620 RMS= 0.85387E-03 Markov E=    -396.2411098     t=   236860.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60467  did not converge
Qu      60467 E=   418366.0696547515 steps= 8809 RMS= 0.71417E-02 Markov E=    -394.4279578     t=   236898.4
Qu      60468 E=     -393.7439584028 steps=  485 RMS= 0.99924E-03 Markov E=    -394.4279578     t=   236899.8
Qu      60469 E=     -391.5847829163 steps=  556 RMS= 0.93536E-03 Markov E=    -394.4279578     t=   236901.5
Qu      60470 E=     -395.5406950206 steps=  459 RMS= 0.99561E-03 Markov E=    -394.4279578     t=   236902.9
WARNING - Quench   60471  did not converge
Qu      60471 E=  1010178.4592549820 steps=10000 RMS=  5.6848     Markov E=    -395.5406950     t=   236947.7
Qu      60472 E=     -379.4108660409 steps=  746 RMS= 0.48504E-03 Markov E=    -395.5406950     t=   236950.2
Qu      60473 E=     -383.7755636369 steps= 1054 RMS= 0.98748E-03 Markov E=    -395.5406950     t=   236955.2
Qu      60474 E=     -380.9897477978 steps=  801 RMS= 0.76991E-03 Markov E=    -395.5406950     t=   236958.0
Qu      60475 E=     -391.3726247391 steps=  715 RMS= 0.98247E-03 Markov E=    -395.5406950     t=   236960.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60476  did not converge
Qu      60476 E=     -386.9898734080 steps=  994 RMS= 0.30820E-01 Markov E=    -395.5406950     t=   236964.2
Qu      60477 E=     -395.5405345579 steps=  355 RMS= 0.91156E-03 Markov E=    -395.5406950     t=   236965.1
Qu      60478 E=     -398.8433045461 steps=  421 RMS= 0.90692E-03 Markov E=    -395.5405346     t=   236966.3
Qu      60479 E=     -393.0886563450 steps=  424 RMS= 0.82382E-03 Markov E=    -398.8433045     t=   236967.5
Qu      60480 E=     -385.5099468322 steps=  671 RMS= 0.99552E-03 Markov E=    -398.8433045     t=   236969.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60481  did not converge
Qu      60481 E=  1014855.1735989850 steps= 6559 RMS= 0.25540E-01 Markov E=    -398.8433045     t=   236998.7
Qu      60482 E=     -398.6811924462 steps=  396 RMS= 0.86342E-03 Markov E=    -398.8433045     t=   236999.7
Qu      60483 E=     -393.0906541864 steps=  582 RMS= 0.92733E-03 Markov E=    -398.6811924     t=   237001.6
Qu      60484 E=     -384.9631063414 steps=  785 RMS= 0.95945E-03 Markov E=    -398.6811924     t=   237004.2
Qu      60485 E=     -395.6388379200 steps=  458 RMS= 0.82284E-03 Markov E=    -398.6811924     t=   237005.6
Qu      60486 E=     -395.4990110080 steps=  489 RMS= 0.84913E-03 Markov E=    -398.6811924     t=   237007.0
Qu      60487 E=     -398.8432706808 steps=  414 RMS= 0.86576E-03 Markov E=    -395.4990110     t=   237008.2
Qu      60488 E=     -395.6183192574 steps=  500 RMS= 0.54426E-03 Markov E=    -398.8432707     t=   237009.7
Qu      60489 E=     -397.4029126729 steps=  421 RMS= 0.84529E-03 Markov E=    -398.8432707     t=   237010.9
Qu      60490 E=     -398.8433190473 steps=  647 RMS= 0.79341E-03 Markov E=    -398.8432707     t=   237013.0
Qu      60491 E=     -395.0729349511 steps=  487 RMS= 0.81369E-03 Markov E=    -398.8433190     t=   237014.5
WARNING - Quench   60492  did not converge
Qu      60492 E=  1752584.3611150790 steps=10000 RMS= 0.80028     Markov E=    -398.8433190     t=   237059.2
Qu      60493 E=     -398.8432671524 steps=  467 RMS= 0.96537E-03 Markov E=    -398.8433190     t=   237060.5
Qu      60494 E=     -390.2442488643 steps=  748 RMS= 0.72951E-03 Markov E=    -398.8432672     t=   237063.1
Qu      60495 E=     -391.6381860217 steps=  799 RMS= 0.96836E-03 Markov E=    -398.8432672     t=   237065.9
Qu      60496 E=     -388.2192342805 steps=  779 RMS= 0.93889E-03 Markov E=    -398.8432672     t=   237068.6
Qu      60497 E=     -393.0463478400 steps=  494 RMS= 0.92978E-03 Markov E=    -398.8432672     t=   237070.1
Qu      60498 E=     -382.5287955994 steps=  532 RMS= 0.95881E-03 Markov E=    -398.8432672     t=   237071.6
Qu      60499 E=     -385.9174352766 steps=  544 RMS= 0.84738E-03 Markov E=    -398.8432672     t=   237073.2
Qu      60500 E=     -398.8432719017 steps=  331 RMS= 0.94569E-03 Markov E=    -398.8432672     t=   237074.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      60501 E=     -395.0729462459 steps=  497 RMS= 0.95075E-03 Markov E=    -398.8432719     t=   237075.6
Qu      60502 E=     -387.0429194028 steps=  752 RMS= 0.93872E-03 Markov E=    -398.8432719     t=   237078.2
Qu      60503 E=     -398.8432655675 steps=  315 RMS= 0.97388E-03 Markov E=    -398.8432719     t=   237079.0
Qu      60504 E=     -393.3164583881 steps=  454 RMS= 0.84039E-03 Markov E=    -398.8432656     t=   237080.3
Qu      60505 E=     -396.3058133358 steps=  759 RMS= 0.95602E-03 Markov E=    -398.8432656     t=   237082.9
Qu      60506 E=     -390.5327840420 steps=  487 RMS= 0.84438E-03 Markov E=    -398.8432656     t=   237084.4
Qu      60507 E=     -396.3059416169 steps=  761 RMS= 0.74730E-03 Markov E=    -398.8432656     t=   237087.0
Qu      60508 E=     -397.4029000845 steps=  412 RMS= 0.76262E-03 Markov E=    -398.8432656     t=   237088.2
Qu      60509 E=     -394.3486181985 steps=  454 RMS= 0.91275E-03 Markov E=    -397.4029001     t=   237089.5
Qu      60510 E=     -391.7215279169 steps=  532 RMS= 0.94310E-03 Markov E=    -397.4029001     t=   237091.1
Qu      60511 E=     -392.1334525452 steps=  480 RMS= 0.94875E-03 Markov E=    -397.4029001     t=   237092.5
Qu      60512 E=     -398.4820459233 steps=  416 RMS= 0.89558E-03 Markov E=    -397.4029001     t=   237093.6
WARNING - Quench   60513  did not converge
Qu      60513 E=   965970.6868018116 steps=10000 RMS=  3.9565     Markov E=    -398.4820459     t=   237138.2
Qu      60514 E=     -376.5961941810 steps=  923 RMS= 0.46076E-03 Markov E=    -398.4820459     t=   237141.6
Qu      60515 E=     -383.0057808050 steps=  613 RMS= 0.83656E-03 Markov E=    -398.4820459     t=   237143.6
Qu      60516 E=     -393.8149275909 steps=  433 RMS= 0.93542E-03 Markov E=    -398.4820459     t=   237144.8
Qu      60517 E=     -400.1935402166 steps=  654 RMS= 0.98100E-03 Markov E=    -398.4820459     t=   237147.0
WARNING - Quench   60518  did not converge
Qu      60518 E=  1010166.4527228370 steps=10000 RMS=  5.6006     Markov E=    -400.1935402     t=   237190.8
Qu      60519 E=     -390.4300800596 steps=  496 RMS= 0.87851E-03 Markov E=    -400.1935402     t=   237192.3
Qu      60520 E=     -400.8428997485 steps=  892 RMS= 0.77498E-03 Markov E=    -400.1935402     t=   237195.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60521  did not converge
Qu      60521 E=     -399.7154506039 steps=  989 RMS= 0.14386E-01 Markov E=    -400.8428997     t=   237199.1
Qu      60522 E=     -377.3843202724 steps=  934 RMS= 0.91438E-03 Markov E=    -399.7154506     t=   237202.6
Qu      60523 E=     -399.7010260847 steps=  570 RMS= 0.99532E-03 Markov E=    -399.7154506     t=   237204.4
Qu      60524 E=     -395.9702862432 steps=  422 RMS= 0.93826E-03 Markov E=    -399.7010261     t=   237205.6
Qu      60525 E=     -395.4872263744 steps=  623 RMS= 0.78686E-03 Markov E=    -399.7010261     t=   237207.6
Qu      60526 E=     -379.4096721392 steps=  582 RMS= 0.97231E-03 Markov E=    -399.7010261     t=   237209.5
Qu      60527 E=     -397.0620759234 steps=  385 RMS= 0.89805E-03 Markov E=    -399.7010261     t=   237210.5
Qu      60528 E=     -389.4260982528 steps=  464 RMS= 0.83329E-03 Markov E=    -399.7010261     t=   237211.9
Qu      60529 E=     -379.5372930890 steps=  513 RMS= 0.82302E-03 Markov E=    -399.7010261     t=   237213.4
Qu      60530 E=     -396.4746553002 steps=  335 RMS= 0.92754E-03 Markov E=    -399.7010261     t=   237214.3
Qu      60531 E=     -399.7004779616 steps=  496 RMS= 0.84973E-03 Markov E=    -399.7010261     t=   237215.7
Qu      60532 E=     -375.3662562864 steps=  674 RMS= 0.84008E-03 Markov E=    -399.7004780     t=   237217.9
Qu      60533 E=     -380.6185372335 steps=  872 RMS= 0.98812E-03 Markov E=    -399.7004780     t=   237221.1
Qu      60534 E=     -387.9407025154 steps=  831 RMS= 0.90063E-03 Markov E=    -399.7004780     t=   237224.0
Qu      60535 E=     -399.7061669856 steps=  616 RMS= 0.91631E-03 Markov E=    -399.7004780     t=   237226.0
Qu      60536 E=     -397.1690031031 steps=  616 RMS= 0.89131E-03 Markov E=    -399.7061670     t=   237228.0
Qu      60537 E=     -392.2159524546 steps=  358 RMS= 0.95519E-03 Markov E=    -399.7061670     t=   237229.0
Qu      60538 E=     -397.6717434679 steps=  623 RMS= 0.65130E-03 Markov E=    -399.7061670     t=   237231.0
Qu      60539 E=     -374.3675687433 steps=  942 RMS= 0.67895E-03 Markov E=    -397.6717435     t=   237234.4
Qu      60540 E=     -394.6146889134 steps=  977 RMS= 0.82402E-03 Markov E=    -397.6717435     t=   237238.0
Qu      60541 E=     -385.0120159347 steps=  907 RMS= 0.80684E-03 Markov E=    -397.6717435     t=   237241.2
Qu      60542 E=     -378.8235652997 steps=  640 RMS= 0.92070E-03 Markov E=    -397.6717435     t=   237243.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60543  did not converge
Qu      60543 E=   603198.9784266308 steps=  228 RMS=  106.62     Markov E=    -397.6717435     t=   237244.7
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      60544 E=     -391.0724448536 steps=  846 RMS= 0.55604E-03 Markov E=    -397.6717435     t=   237247.7
Qu      60545 E=     -396.2771873171 steps=  861 RMS= 0.90269E-03 Markov E=    -397.6717435     t=   237250.8
Qu      60546 E=     -385.8498534215 steps=  580 RMS= 0.98807E-03 Markov E=    -397.6717435     t=   237252.6
Qu      60547 E=     -391.5530007850 steps=  733 RMS= 0.85764E-03 Markov E=    -397.6717435     t=   237255.1
Qu      60548 E=     -378.7386074326 steps=  787 RMS= 0.99684E-03 Markov E=    -397.6717435     t=   237257.9
Qu      60549 E=     -396.8184853402 steps=  750 RMS= 0.95578E-03 Markov E=    -397.6717435     t=   237260.5
Qu      60550 E=     -391.0802552210 steps=  590 RMS= 0.90850E-03 Markov E=    -396.8184853     t=   237262.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      60551 E=     -392.9516539847 steps=  809 RMS= 0.92384E-03 Markov E=    -396.8184853     t=   237265.2
Qu      60552 E=     -388.9853713968 steps=  770 RMS= 0.88266E-03 Markov E=    -396.8184853     t=   237268.0
Qu      60553 E=     -390.2762421610 steps=  465 RMS= 0.91112E-03 Markov E=    -396.8184853     t=   237269.3
Qu      60554 E=     -396.8065578278 steps=  601 RMS= 0.91765E-03 Markov E=    -396.8184853     t=   237271.3
Qu      60555 E=     -397.9572668634 steps=  486 RMS= 0.98398E-03 Markov E=    -396.8065578     t=   237272.7
Qu      60556 E=     -397.3391866686 steps=  504 RMS= 0.82028E-03 Markov E=    -397.9572669     t=   237274.2
Qu      60557 E=     -397.3391563175 steps=  538 RMS= 0.92801E-03 Markov E=    -397.3391867     t=   237275.9
Qu      60558 E=     -395.9592544727 steps=  410 RMS= 0.94451E-03 Markov E=    -397.3391563     t=   237277.0
Qu      60559 E=     -387.6279582840 steps=  431 RMS= 0.80291E-03 Markov E=    -397.3391563     t=   237278.3
Qu      60560 E=     -397.3392586889 steps=  692 RMS= 0.76460E-03 Markov E=    -397.3391563     t=   237280.6
Qu      60561 E=     -388.5172249172 steps= 1127 RMS= 0.85073E-03 Markov E=    -397.3392587     t=   237284.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60562  did not converge
Qu      60562 E=   401507.5562447668 steps= 6750 RMS= 0.48120E-02 Markov E=    -397.3392587     t=   237314.5
Qu      60563 E=     -396.0872108970 steps=  627 RMS= 0.73584E-03 Markov E=    -397.3392587     t=   237316.6
Qu      60564 E=     -396.0872247533 steps=  459 RMS= 0.79701E-03 Markov E=    -396.0872109     t=   237317.9
Qu      60565 E=     -396.0872315123 steps=  520 RMS= 0.80780E-03 Markov E=    -396.0872248     t=   237319.5
Qu      60566 E=     -389.4038978289 steps=  899 RMS= 0.97726E-03 Markov E=    -396.0872315     t=   237322.6
Qu      60567 E=     -385.2414236316 steps=  715 RMS= 0.67189E-03 Markov E=    -396.0872315     t=   237325.0
Qu      60568 E=     -398.4549037390 steps=  545 RMS= 0.75027E-03 Markov E=    -396.0872315     t=   237326.7
Qu      60569 E=     -388.5171390736 steps=  465 RMS= 0.78078E-03 Markov E=    -398.4549037     t=   237328.0
Qu      60570 E=     -383.6592517624 steps=  629 RMS= 0.91926E-03 Markov E=    -398.4549037     t=   237330.1
Qu      60571 E=     -388.0777536985 steps=  656 RMS= 0.87252E-03 Markov E=    -398.4549037     t=   237332.2
Qu      60572 E=     -397.1376703133 steps=  479 RMS= 0.95292E-03 Markov E=    -398.4549037     t=   237333.6
Qu      60573 E=     -395.9610504555 steps=  610 RMS= 0.80854E-03 Markov E=    -398.4549037     t=   237335.6
Qu      60574 E=     -391.1338678438 steps=  590 RMS= 0.96918E-03 Markov E=    -395.9610505     t=   237337.5
Qu      60575 E=     -396.1640935861 steps=  633 RMS= 0.88434E-03 Markov E=    -395.9610505     t=   237339.6
Qu      60576 E=     -388.5778342873 steps=  770 RMS= 0.80129E-03 Markov E=    -396.1640936     t=   237342.3
Qu      60577 E=     -378.4063364486 steps=  542 RMS= 0.99533E-03 Markov E=    -396.1640936     t=   237343.9
Qu      60578 E=     -385.4183152901 steps=  459 RMS= 0.93084E-03 Markov E=    -396.1640936     t=   237345.2
Qu      60579 E=     -387.9254564599 steps=  570 RMS= 0.99175E-03 Markov E=    -396.1640936     t=   237347.0
Qu      60580 E=     -385.6443414289 steps=  794 RMS= 0.76367E-03 Markov E=    -396.1640936     t=   237349.8
Qu      60581 E=     -369.5618278482 steps=  791 RMS= 0.99166E-03 Markov E=    -396.1640936     t=   237352.5
Qu      60582 E=     -396.1641121686 steps=  513 RMS= 0.98032E-03 Markov E=    -396.1640936     t=   237354.1
Qu      60583 E=     -396.1640807586 steps=  413 RMS= 0.97038E-03 Markov E=    -396.1641122     t=   237355.2
Qu      60584 E=     -390.2122832447 steps=  675 RMS= 0.75201E-03 Markov E=    -396.1640808     t=   237357.5
Qu      60585 E=     3294.1821752239 steps=  785 RMS= 0.95024E-03 Markov E=    -396.1640808     t=   237360.2
Qu      60586 E=     -396.1639853657 steps=  353 RMS= 0.94794E-03 Markov E=    -396.1640808     t=   237361.2
Qu      60587 E=     -380.9695433280 steps=  558 RMS= 0.92208E-03 Markov E=    -396.1639854     t=   237362.8
Qu      60588 E=     -379.1060581395 steps=  668 RMS= 0.81177E-03 Markov E=    -396.1639854     t=   237365.0
Qu      60589 E=     -377.8648086117 steps=  759 RMS= 0.65610E-03 Markov E=    -396.1639854     t=   237367.5
Qu      60590 E=     -395.5802752685 steps=  446 RMS= 0.92771E-03 Markov E=    -396.1639854     t=   237368.8
Qu      60591 E=     -388.5779167856 steps=  782 RMS= 0.96062E-03 Markov E=    -395.5802753     t=   237371.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60592  did not converge
Qu      60592 E=  1029155.2968568850 steps= 8783 RMS= 0.58774E-01 Markov E=    -395.5802753     t=   237410.6
Qu      60593 E=     -395.5802714984 steps=  487 RMS= 0.84487E-03 Markov E=    -395.5802753     t=   237412.0
Qu      60594 E=     -378.1922809335 steps=  570 RMS= 0.91350E-03 Markov E=    -395.5802715     t=   237413.8
Qu      60595 E=     -386.4326113277 steps=  735 RMS= 0.96013E-03 Markov E=    -395.5802715     t=   237416.3
Qu      60596 E=     -396.1639921455 steps=  843 RMS= 0.94318E-03 Markov E=    -395.5802715     t=   237419.3
Qu      60597 E=     -391.2562935772 steps= 1112 RMS= 0.80843E-03 Markov E=    -396.1639921     t=   237423.3
Qu      60598 E=     -392.9094889414 steps=  850 RMS= 0.71689E-03 Markov E=    -396.1639921     t=   237426.3
Qu      60599 E=     -375.6251699675 steps=  688 RMS= 0.70844E-03 Markov E=    -396.1639921     t=   237428.6
Qu      60600 E=     -393.6509583819 steps=  743 RMS= 0.55769E-03 Markov E=    -396.1639921     t=   237431.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      60601 E=     -393.5123173242 steps=  516 RMS= 0.94839E-03 Markov E=    -396.1639921     t=   237432.7
Qu      60602 E=     -373.9333231295 steps=  772 RMS= 0.89092E-03 Markov E=    -396.1639921     t=   237435.3
Qu      60603 E=     -396.1639950847 steps=  409 RMS= 0.96268E-03 Markov E=    -396.1639921     t=   237436.5
Qu      60604 E=     -396.1640759822 steps=  501 RMS= 0.94836E-03 Markov E=    -396.1639951     t=   237438.0
Qu      60605 E=     -395.5802653846 steps=  493 RMS= 0.87065E-03 Markov E=    -396.1640760     t=   237439.4
Qu      60606 E=     -390.3758963568 steps=  806 RMS= 0.75775E-03 Markov E=    -396.1640760     t=   237442.3
Qu      60607 E=     -396.3703293870 steps=  455 RMS= 0.72376E-03 Markov E=    -396.1640760     t=   237443.6
Qu      60608 E=     -396.6996393203 steps=  569 RMS= 0.98020E-03 Markov E=    -396.3703294     t=   237445.4
Qu      60609 E=     -396.6793067862 steps=  642 RMS= 0.91292E-03 Markov E=    -396.6996393     t=   237447.5
Qu      60610 E=     -370.0894021468 steps=  581 RMS= 0.89903E-03 Markov E=    -396.6793068     t=   237449.3
WARNING - Quench   60611  did not converge
Qu      60611 E=  1010199.7061510100 steps=10000 RMS= 0.41344     Markov E=    -396.6793068     t=   237493.1
Qu      60612 E=     -396.6792055627 steps=  351 RMS= 0.98462E-03 Markov E=    -396.6793068     t=   237494.0
Qu      60613 E=     -397.3148926513 steps=  568 RMS= 0.93453E-03 Markov E=    -396.6792056     t=   237495.8
Qu      60614 E=     -382.4503757192 steps=  973 RMS= 0.73212E-03 Markov E=    -397.3148927     t=   237499.2
Qu      60615 E=     -385.3329885848 steps=  493 RMS= 0.93856E-03 Markov E=    -397.3148927     t=   237500.7
Qu      60616 E=     -396.6996209703 steps=  592 RMS= 0.70205E-03 Markov E=    -397.3148927     t=   237502.6
Qu      60617 E=     -389.3156230429 steps=  613 RMS= 0.98767E-03 Markov E=    -396.6996210     t=   237504.5
Qu      60618 E=     -396.6995695866 steps=  373 RMS= 0.91686E-03 Markov E=    -396.6996210     t=   237505.5
Qu      60619 E=     3293.0796070956 steps=  793 RMS= 0.97417E-03 Markov E=    -396.6995696     t=   237508.2
Qu      60620 E=     -389.9370444967 steps=  487 RMS= 0.81414E-03 Markov E=    -396.6995696     t=   237509.7
Qu      60621 E=     -396.6996091575 steps=  479 RMS= 0.98710E-03 Markov E=    -396.6995696     t=   237511.0
Qu      60622 E=     -384.7375341955 steps=  605 RMS= 0.90875E-03 Markov E=    -396.6996092     t=   237513.0
Qu      60623 E=     -396.6992379962 steps=  701 RMS= 0.74245E-03 Markov E=    -396.6996092     t=   237515.3
Qu      60624 E=     2107.6682661218 steps=  884 RMS= 0.69890E-03 Markov E=    -396.6992380     t=   237518.4
Qu      60625 E=     -385.2324977406 steps=  574 RMS= 0.90645E-03 Markov E=    -396.6992380     t=   237520.2
Qu      60626 E=     -391.1149261627 steps=  478 RMS= 0.98229E-03 Markov E=    -396.6992380     t=   237521.6
Qu      60627 E=     -396.7034157405 steps=  605 RMS= 0.98290E-03 Markov E=    -396.6992380     t=   237523.6
Qu      60628 E=     -380.2007946352 steps=  705 RMS= 0.86182E-03 Markov E=    -396.7034157     t=   237525.9
Qu      60629 E=     -381.9549354089 steps= 1418 RMS= 0.89070E-03 Markov E=    -396.7034157     t=   237531.4
WARNING - Quench   60630  did not converge
Qu      60630 E=   969892.3166916274 steps=10000 RMS= 0.40760     Markov E=    -396.7034157     t=   237574.8
Qu      60631 E=     -395.4519790064 steps=  761 RMS= 0.74342E-03 Markov E=    -396.7034157     t=   237577.5
Qu      60632 E=     -383.7438195001 steps=  778 RMS= 0.78470E-03 Markov E=    -395.4519790     t=   237580.1
Qu      60633 E=     -379.5880733665 steps=  483 RMS= 0.94559E-03 Markov E=    -395.4519790     t=   237581.6
Qu      60634 E=     -397.0143373347 steps=  429 RMS= 0.88361E-03 Markov E=    -395.4519790     t=   237582.8
Qu      60635 E=     -385.8117940143 steps=  460 RMS= 0.69042E-03 Markov E=    -397.0143373     t=   237584.2
Qu      60636 E=     -396.1445303462 steps=  735 RMS= 0.83300E-03 Markov E=    -397.0143373     t=   237586.7
Qu      60637 E=     -381.4750322972 steps=  420 RMS= 0.96248E-03 Markov E=    -396.1445303     t=   237587.8
Qu      60638 E=     -391.7502967388 steps=  830 RMS= 0.72161E-03 Markov E=    -396.1445303     t=   237590.8
Qu      60639 E=     -396.2708870491 steps=  427 RMS= 0.77630E-03 Markov E=    -396.1445303     t=   237592.0
WARNING - Quench   60640  did not converge
Qu      60640 E=  1169389.1046536280 steps=10000 RMS=  4.0798     Markov E=    -396.2708870     t=   237635.9
Qu      60641 E=     -397.7656251399 steps=  559 RMS= 0.90554E-03 Markov E=    -396.2708870     t=   237637.7
Qu      60642 E=     -393.1733421590 steps=  742 RMS= 0.97002E-03 Markov E=    -397.7656251     t=   237640.3
Qu      60643 E=     -398.1497986412 steps=  391 RMS= 0.92375E-03 Markov E=    -397.7656251     t=   237641.3
Qu      60644 E=     -395.2952777572 steps=  409 RMS= 0.91681E-03 Markov E=    -398.1497986     t=   237642.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60645  did not converge
Qu      60645 E=  2740802.5754509800 steps= 6371 RMS= 0.75855E-01 Markov E=    -398.1497986     t=   237671.3
Qu      60646 E=     -398.1498024966 steps=  444 RMS= 0.93246E-03 Markov E=    -398.1497986     t=   237672.6
Qu      60647 E=     -384.9310281008 steps=  732 RMS= 0.76523E-03 Markov E=    -398.1498025     t=   237675.1
Qu      60648 E=     -383.4164322066 steps=  745 RMS= 0.87173E-03 Markov E=    -398.1498025     t=   237677.6
Qu      60649 E=     -392.8633904382 steps=  697 RMS= 0.89584E-03 Markov E=    -398.1498025     t=   237680.0
Qu      60650 E=     -399.1505707850 steps=  424 RMS= 0.92549E-03 Markov E=    -398.1498025     t=   237681.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      60651 E=     -378.0302785329 steps=  492 RMS= 0.87983E-03 Markov E=    -399.1505708     t=   237682.6
Qu      60652 E=     -399.1506035719 steps=  391 RMS= 0.88999E-03 Markov E=    -399.1505708     t=   237683.7
Qu      60653 E=     -379.2107870019 steps=  775 RMS= 0.71821E-03 Markov E=    -399.1506036     t=   237686.2
Qu      60654 E=     -387.1608526563 steps=  611 RMS= 0.81166E-03 Markov E=    -399.1506036     t=   237688.2
Qu      60655 E=     -396.6442308096 steps=  385 RMS= 0.77353E-03 Markov E=    -399.1506036     t=   237689.2
WARNING - Quench   60656  did not converge
Qu      60656 E=   403069.7603951670 steps=10000 RMS= 0.26547     Markov E=    -396.6442308     t=   237733.5
Qu      60657 E=     -384.1329399903 steps=  840 RMS= 0.99728E-03 Markov E=    -396.6442308     t=   237736.4
Qu      60658 E=     -372.6074164145 steps=  939 RMS= 0.78066E-03 Markov E=    -396.6442308     t=   237739.6
Qu      60659 E=     -370.7958245374 steps=  654 RMS= 0.96328E-03 Markov E=    -396.6442308     t=   237741.7
Qu      60660 E=     -394.7838301089 steps=  403 RMS= 0.85614E-03 Markov E=    -396.6442308     t=   237742.9
Qu      60661 E=     -397.5206367539 steps=  758 RMS= 0.75828E-03 Markov E=    -394.7838301     t=   237745.5
Qu      60662 E=     -399.0593861189 steps=  527 RMS= 0.93831E-03 Markov E=    -397.5206368     t=   237747.2
Qu      60663 E=     -388.6244366290 steps=  414 RMS= 0.85450E-03 Markov E=    -399.0593861     t=   237748.3
Qu      60664 E=     -388.3410861081 steps=  522 RMS= 0.95644E-03 Markov E=    -399.0593861     t=   237749.9
Qu      60665 E=     -388.7794798547 steps=  712 RMS= 0.65169E-03 Markov E=    -399.0593861     t=   237752.3
Qu      60666 E=     -378.6121257751 steps=  599 RMS= 0.86460E-03 Markov E=    -399.0593861     t=   237754.1
Qu      60667 E=     -396.5253958250 steps=  384 RMS= 0.79594E-03 Markov E=    -399.0593861     t=   237755.2
Qu      60668 E=     -398.6106819911 steps=  447 RMS= 0.98734E-03 Markov E=    -399.0593861     t=   237756.5
Qu      60669 E=     -399.6189095543 steps=  421 RMS= 0.91044E-03 Markov E=    -399.0593861     t=   237757.7
Qu      60670 E=     -383.6362712618 steps=  744 RMS= 0.76644E-03 Markov E=    -399.6189096     t=   237760.2
Qu      60671 E=     -397.8385106915 steps=  368 RMS= 0.85555E-03 Markov E=    -399.6189096     t=   237761.1
Qu      60672 E=     -387.8386497549 steps=  470 RMS= 0.54879E-03 Markov E=    -399.6189096     t=   237762.5
Qu      60673 E=     -391.3135180826 steps=  525 RMS= 0.72814E-03 Markov E=    -399.6189096     t=   237764.1
Qu      60674 E=     -385.5106478605 steps=  555 RMS= 0.92935E-03 Markov E=    -399.6189096     t=   237765.9
Qu      60675 E=     -399.6731849640 steps=  336 RMS= 0.86761E-03 Markov E=    -399.6189096     t=   237766.7
Qu      60676 E=     -391.3135345104 steps=  908 RMS= 0.92877E-03 Markov E=    -399.6731850     t=   237769.9
Qu      60677 E=     -393.8356166378 steps=  446 RMS= 0.87894E-03 Markov E=    -399.6731850     t=   237771.2
Qu      60678 E=     -390.3779523148 steps=  418 RMS= 0.90234E-03 Markov E=    -399.6731850     t=   237772.3
Qu      60679 E=     -388.1016222023 steps=  655 RMS= 0.97486E-03 Markov E=    -399.6731850     t=   237774.5
Qu      60680 E=     -399.4520570904 steps=  434 RMS= 0.96566E-03 Markov E=    -399.6731850     t=   237775.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60681  did not converge
Qu      60681 E=  2583725.0157685270 steps= 7625 RMS= 0.92087E-01 Markov E=    -399.4520571     t=   237810.8
Qu      60682 E=     -390.6170442526 steps=  602 RMS= 0.98081E-03 Markov E=    -399.4520571     t=   237812.7
Qu      60683 E=     -389.2098658702 steps=  749 RMS= 0.76878E-03 Markov E=    -399.4520571     t=   237815.2
Qu      60684 E=     -386.7394907570 steps=  486 RMS= 0.86514E-03 Markov E=    -399.4520571     t=   237816.7
Qu      60685 E=     -385.5223367903 steps=  661 RMS= 0.84982E-03 Markov E=    -399.4520571     t=   237818.9
Qu      60686 E=     -400.1633111914 steps=  508 RMS= 0.98416E-03 Markov E=    -399.4520571     t=   237820.5
Qu      60687 E=     -383.4093256625 steps=  822 RMS= 0.97163E-03 Markov E=    -400.1633112     t=   237823.3
Qu      60688 E=     -390.2102506198 steps=  650 RMS= 0.91645E-03 Markov E=    -400.1633112     t=   237825.4
Qu      60689 E=     -386.6356396153 steps=  510 RMS= 0.96225E-03 Markov E=    -400.1633112     t=   237826.9
Qu      60690 E=     -400.1633164045 steps=  370 RMS= 0.82613E-03 Markov E=    -400.1633112     t=   237827.9
Qu      60691 E=     -390.2425065027 steps=  848 RMS= 0.53755E-03 Markov E=    -400.1633164     t=   237830.9
Qu      60692 E=     -388.3279223357 steps=  820 RMS= 0.81723E-03 Markov E=    -400.1633164     t=   237833.8
Qu      60693 E=     -388.6893447200 steps=  577 RMS= 0.96336E-03 Markov E=    -400.1633164     t=   237835.6
Qu      60694 E=     -388.4530221259 steps=  625 RMS= 0.91116E-03 Markov E=    -400.1633164     t=   237837.7
Qu      60695 E=     -382.5991765075 steps=  586 RMS= 0.95558E-03 Markov E=    -400.1633164     t=   237839.6
Qu      60696 E=     -396.0116415206 steps=  363 RMS= 0.85124E-03 Markov E=    -400.1633164     t=   237840.5
Qu      60697 E=     -395.3438037766 steps=  441 RMS= 0.93392E-03 Markov E=    -396.0116415     t=   237841.8
Qu      60698 E=     -386.3987593814 steps=  948 RMS= 0.93912E-03 Markov E=    -395.3438038     t=   237845.3
Qu      60699 E=     -391.5348660480 steps=  646 RMS= 0.67865E-03 Markov E=    -395.3438038     t=   237847.4
Qu      60700 E=     -393.4720822773 steps=  555 RMS= 0.96849E-03 Markov E=    -395.3438038     t=   237849.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      60701 E=     -401.5969468888 steps=  382 RMS= 0.98096E-03 Markov E=    -395.3438038     t=   237850.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60702  did not converge
Qu      60702 E=  2583724.5840305180 steps= 8938 RMS= 0.56777E-01 Markov E=    -401.5969469     t=   237890.6
WARNING - Quench   60703  did not converge
Qu      60703 E=  1729098.1153313620 steps=10000 RMS= 0.99268     Markov E=    -401.5969469     t=   237936.2
Qu      60704 E=     -385.4486821916 steps=  684 RMS= 0.75294E-03 Markov E=    -401.5969469     t=   237938.4
Qu      60705 E=     -391.0025217423 steps=  553 RMS= 0.99255E-03 Markov E=    -401.5969469     t=   237940.2
Qu      60706 E=     -401.5969216198 steps=  321 RMS= 0.98353E-03 Markov E=    -401.5969469     t=   237941.0
Qu      60707 E=     -396.9022346287 steps=  374 RMS= 0.97830E-03 Markov E=    -401.5969216     t=   237942.0
Qu      60708 E=     -396.8479766530 steps=  579 RMS= 0.90988E-03 Markov E=    -401.5969216     t=   237943.9
Qu      60709 E=     -390.4294969021 steps=  466 RMS= 0.97931E-03 Markov E=    -401.5969216     t=   237945.2
Qu      60710 E=     -392.8613167460 steps=  856 RMS= 0.77150E-03 Markov E=    -401.5969216     t=   237948.3
Qu      60711 E=     -391.6300382507 steps=  546 RMS= 0.96109E-03 Markov E=    -401.5969216     t=   237950.0
Qu      60712 E=     -392.0378414987 steps=  827 RMS= 0.90066E-03 Markov E=    -401.5969216     t=   237952.8
Qu      60713 E=     -391.8006012017 steps=  514 RMS= 0.94649E-03 Markov E=    -401.5969216     t=   237954.4
Qu      60714 E=     -387.8144846754 steps=  876 RMS= 0.83024E-03 Markov E=    -401.5969216     t=   237957.5
Qu      60715 E=     -385.9542267904 steps=  654 RMS= 0.93228E-03 Markov E=    -401.5969216     t=   237959.7
Qu      60716 E=     -400.3270626374 steps=  603 RMS= 0.62589E-03 Markov E=    -401.5969216     t=   237961.7
Qu      60717 E=     -383.8185108590 steps=  619 RMS= 0.90204E-03 Markov E=    -401.5969216     t=   237963.7
Qu      60718 E=     -392.3368899269 steps=  461 RMS= 0.93929E-03 Markov E=    -401.5969216     t=   237965.0
Qu      60719 E=     3298.1794675842 steps=  782 RMS= 0.86477E-03 Markov E=    -401.5969216     t=   237967.8
Qu      60720 E=     -379.0010056665 steps=  825 RMS= 0.91829E-03 Markov E=    -401.5969216     t=   237970.7
Qu      60721 E=     -372.1132773056 steps=  620 RMS= 0.80442E-03 Markov E=    -401.5969216     t=   237972.7
Qu      60722 E=     -386.8809464459 steps=  478 RMS= 0.99146E-03 Markov E=    -401.5969216     t=   237974.1
Qu      60723 E=     -398.5868046771 steps=  383 RMS= 0.96805E-03 Markov E=    -401.5969216     t=   237975.1
Qu      60724 E=     -384.3201796313 steps=  578 RMS= 0.81580E-03 Markov E=    -401.5969216     t=   237976.9
Qu      60725 E=     -391.6701053563 steps=  604 RMS= 0.89035E-03 Markov E=    -401.5969216     t=   237978.9
Qu      60726 E=     -396.9022143882 steps=  563 RMS= 0.93768E-03 Markov E=    -401.5969216     t=   237980.6
Qu      60727 E=     -381.9401545559 steps=  554 RMS= 0.85712E-03 Markov E=    -401.5969216     t=   237982.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60728  did not converge
Qu      60728 E=   966641.2262870565 steps= 7550 RMS= 0.40133E-01 Markov E=    -401.5969216     t=   238016.1
Qu      60729 E=     -388.5961418339 steps=  411 RMS= 0.88879E-03 Markov E=    -401.5969216     t=   238017.2
Qu      60730 E=     -401.5969546431 steps=  665 RMS= 0.93926E-03 Markov E=    -401.5969216     t=   238019.5
Qu      60731 E=     -392.8613337421 steps= 1062 RMS= 0.90480E-03 Markov E=    -401.5969546     t=   238023.5
Qu      60732 E=     -401.5969599739 steps=  484 RMS= 0.92824E-03 Markov E=    -401.5969546     t=   238024.9
Qu      60733 E=     -393.9781340270 steps=  522 RMS= 0.97613E-03 Markov E=    -401.5969600     t=   238026.5
Qu      60734 E=     -391.2583906088 steps=  616 RMS= 0.96356E-03 Markov E=    -401.5969600     t=   238028.5
WARNING - Quench   60735  did not converge
Qu      60735 E= 23600592.1261242000 steps=10000 RMS=  17.370     Markov E=    -401.5969600     t=   238078.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60736  did not converge
Qu      60736 E=     -393.0207043553 steps=  978 RMS= 0.18665E-01 Markov E=    -401.5969600     t=   238082.0
Qu      60737 E=     -375.8922595654 steps=  740 RMS= 0.97223E-03 Markov E=    -401.5969600     t=   238084.6
Qu      60738 E=     -389.1487873956 steps=  634 RMS= 0.95674E-03 Markov E=    -401.5969600     t=   238086.6
Qu      60739 E=     -387.8140809986 steps=  758 RMS= 0.99034E-03 Markov E=    -401.5969600     t=   238089.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60740  did not converge
Qu      60740 E=     -392.1985268503 steps=  988 RMS= 0.16750E-01 Markov E=    -401.5969600     t=   238092.8
Qu      60741 E=     -390.0497264599 steps=  398 RMS= 0.70452E-03 Markov E=    -401.5969600     t=   238093.9
Qu      60742 E=     -395.7969323320 steps=  488 RMS= 0.88974E-03 Markov E=    -401.5969600     t=   238095.3
Qu      60743 E=     -401.6007063138 steps=  694 RMS= 0.99573E-03 Markov E=    -401.5969600     t=   238097.7
Qu      60744 E=     -392.8613106644 steps=  654 RMS= 0.81514E-03 Markov E=    -401.6007063     t=   238099.8
Qu      60745 E=     -395.2722943625 steps=  589 RMS= 0.97151E-03 Markov E=    -401.6007063     t=   238101.7
Qu      60746 E=     -396.9022289130 steps=  393 RMS= 0.93979E-03 Markov E=    -401.6007063     t=   238102.8
Qu      60747 E=     -391.6097786235 steps=  717 RMS= 0.86055E-03 Markov E=    -401.6007063     t=   238105.3
Qu      60748 E=     -383.7978760465 steps=  487 RMS= 0.99619E-03 Markov E=    -401.6007063     t=   238106.8
Qu      60749 E=     -392.8612951677 steps=  556 RMS= 0.91080E-03 Markov E=    -401.6007063     t=   238108.5
Qu      60750 E=     -385.8897985513 steps=  737 RMS= 0.91987E-03 Markov E=    -401.6007063     t=   238110.9
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      60751 E=     -388.9787831455 steps=  561 RMS= 0.99315E-03 Markov E=    -401.6007063     t=   238112.6
Qu      60752 E=     -396.9022403656 steps=  453 RMS= 0.86277E-03 Markov E=    -401.6007063     t=   238113.9
Qu      60753 E=     -376.0995499545 steps=  706 RMS= 0.92509E-03 Markov E=    -401.6007063     t=   238116.3
Qu      60754 E=     -383.7379712640 steps=  794 RMS= 0.86528E-03 Markov E=    -401.6007063     t=   238119.0
Qu      60755 E=     -396.9021787029 steps=  327 RMS= 0.90143E-03 Markov E=    -401.6007063     t=   238119.8
Qu      60756 E=     -395.2725242131 steps=  614 RMS= 0.70338E-03 Markov E=    -401.6007063     t=   238121.9
Qu      60757 E=     -393.5262837979 steps=  474 RMS= 0.96138E-03 Markov E=    -401.6007063     t=   238123.3
Qu      60758 E=     -396.8480456066 steps=  858 RMS= 0.67117E-03 Markov E=    -401.6007063     t=   238126.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60759  did not converge
Qu      60759 E=   416585.6679332179 steps= 9658 RMS= 0.11361E-01 Markov E=    -401.6007063     t=   238170.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60760  did not converge
Qu      60760 E=  2424903.4809873170 steps= 4777 RMS= 0.43548E-01 Markov E=    -401.6007063     t=   238191.3
Qu      60761 E=     -401.5969458164 steps=  323 RMS= 0.95274E-03 Markov E=    -401.6007063     t=   238192.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60762  did not converge
Qu      60762 E=   406102.9792639735 steps= 8438 RMS= 0.13950E-01 Markov E=    -401.5969458     t=   238229.9
Qu      60763 E=     -387.3372245973 steps=  475 RMS= 0.96464E-03 Markov E=    -401.5969458     t=   238231.3
WARNING - Quench   60764  did not converge
Qu      60764 E=   966792.2891071779 steps=10000 RMS= 0.17922     Markov E=    -401.5969458     t=   238276.3
Qu      60765 E=     -389.4436810135 steps=  464 RMS= 0.97404E-03 Markov E=    -401.5969458     t=   238277.6
Qu      60766 E=     -392.8613318330 steps=  854 RMS= 0.79669E-03 Markov E=    -401.5969458     t=   238280.7
Qu      60767 E=     -371.7073982097 steps=  931 RMS= 0.81785E-03 Markov E=    -401.5969458     t=   238284.1
Qu      60768 E=     -394.9326158678 steps=  455 RMS= 0.98197E-03 Markov E=    -401.5969458     t=   238285.4
Qu      60769 E=     -388.2220738034 steps=  479 RMS= 0.80285E-03 Markov E=    -401.5969458     t=   238286.8
Qu      60770 E=     -386.4450241655 steps=  652 RMS= 0.95034E-03 Markov E=    -401.5969458     t=   238288.9
Qu      60771 E=     -386.6248615822 steps=  519 RMS= 0.84491E-03 Markov E=    -401.5969458     t=   238290.5
Qu      60772 E=     -381.5457199191 steps=  653 RMS= 0.82000E-03 Markov E=    -401.5969458     t=   238292.6
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60773  did not converge
Qu      60773 E=  1024565.7419757610 steps= 7685 RMS= 0.12957E-01 Markov E=    -401.5969458     t=   238328.1
Qu      60774 E=     -388.5961508786 steps=  553 RMS= 0.82714E-03 Markov E=    -401.5969458     t=   238329.8
Qu      60775 E=     -385.1281229952 steps=  475 RMS= 0.95038E-03 Markov E=    -401.5969458     t=   238331.2
Qu      60776 E=     -401.5969567152 steps=  340 RMS= 0.98662E-03 Markov E=    -401.5969458     t=   238332.1
Qu      60777 E=     -392.8613463505 steps=  878 RMS= 0.97716E-03 Markov E=    -401.5969567     t=   238335.3
Qu      60778 E=     -396.9022329151 steps=  357 RMS= 0.98827E-03 Markov E=    -401.5969567     t=   238336.2
Qu      60779 E=     -393.9370800799 steps=  568 RMS= 0.87201E-03 Markov E=    -401.5969567     t=   238338.0
Qu      60780 E=     -383.2259339778 steps=  886 RMS= 0.74155E-03 Markov E=    -401.5969567     t=   238341.2
Qu      60781 E=     -390.1712233181 steps=  680 RMS= 0.99294E-03 Markov E=    -401.5969567     t=   238343.5
Qu      60782 E=     -385.2084444145 steps=  608 RMS= 0.90647E-03 Markov E=    -401.5969567     t=   238345.4
Qu      60783 E=     -384.2952592907 steps=  665 RMS= 0.96242E-03 Markov E=    -401.5969567     t=   238347.6
Qu      60784 E=     -390.6003148340 steps=  829 RMS= 0.81928E-03 Markov E=    -401.5969567     t=   238350.4
Qu      60785 E=     -376.4522475755 steps=  867 RMS= 0.54341E-03 Markov E=    -401.5969567     t=   238353.5
Qu      60786 E=     -369.7094119195 steps=  532 RMS= 0.68827E-03 Markov E=    -401.5969567     t=   238355.1
Qu      60787 E=     -392.3919683388 steps=  412 RMS= 0.90346E-03 Markov E=    -401.5969567     t=   238356.3
Qu      60788 E=     -392.8659934427 steps=  697 RMS= 0.80245E-03 Markov E=    -401.5969567     t=   238358.6
Qu      60789 E=     -386.6249452429 steps=  668 RMS= 0.96936E-03 Markov E=    -401.5969567     t=   238360.8
Qu      60790 E=     -400.3270675703 steps=  521 RMS= 0.98262E-03 Markov E=    -401.5969567     t=   238362.5
Qu      60791 E=     -375.6938618342 steps=  735 RMS= 0.90356E-03 Markov E=    -400.3270676     t=   238365.0
Qu      60792 E=     -381.6289802126 steps=  866 RMS= 0.99313E-03 Markov E=    -400.3270676     t=   238368.1
Qu      60793 E=     -393.6153024564 steps=  903 RMS= 0.57980E-03 Markov E=    -400.3270676     t=   238371.2
Qu      60794 E=     -392.8617530258 steps=  921 RMS= 0.66428E-03 Markov E=    -400.3270676     t=   238374.5
Qu      60795 E=     -396.9022048315 steps=  423 RMS= 0.98042E-03 Markov E=    -400.3270676     t=   238375.7
Qu      60796 E=     -398.7117900334 steps=  365 RMS= 0.93165E-03 Markov E=    -400.3270676     t=   238376.7
Qu      60797 E=     -381.3538253485 steps=  657 RMS= 0.98557E-03 Markov E=    -400.3270676     t=   238378.9
Qu      60798 E=     -396.9022115107 steps=  421 RMS= 0.91706E-03 Markov E=    -400.3270676     t=   238380.1
Qu      60799 E=     -388.9672394077 steps=  627 RMS= 0.89270E-03 Markov E=    -400.3270676     t=   238382.1
Qu      60800 E=     -391.9618773903 steps=  703 RMS= 0.94033E-03 Markov E=    -400.3270676     t=   238384.5
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      60801 E=     -387.3756002406 steps=  625 RMS= 0.64351E-03 Markov E=    -391.9618774     t=   238386.6
Qu      60802 E=     -387.7556949155 steps=  676 RMS= 0.92384E-03 Markov E=    -391.9618774     t=   238388.9
Qu      60803 E=     -396.2270718323 steps=  494 RMS= 0.91224E-03 Markov E=    -391.9618774     t=   238390.3
Qu      60804 E=     -394.3410704994 steps=  645 RMS= 0.97195E-03 Markov E=    -396.2270718     t=   238392.4
Qu      60805 E=     -386.7431773270 steps=  467 RMS= 0.95590E-03 Markov E=    -396.2270718     t=   238393.8
Qu      60806 E=     -382.4689918071 steps=  464 RMS= 0.98029E-03 Markov E=    -396.2270718     t=   238395.1
Qu      60807 E=     -387.0686952735 steps=  759 RMS= 0.70102E-03 Markov E=    -396.2270718     t=   238397.5
Qu      60808 E=     -397.9270747446 steps=  635 RMS= 0.80186E-03 Markov E=    -396.2270718     t=   238399.6
Qu      60809 E=     -393.7608545115 steps=  750 RMS= 0.90038E-03 Markov E=    -397.9270747     t=   238402.2
Qu      60810 E=     -387.8094669073 steps=  622 RMS= 0.87041E-03 Markov E=    -393.7608545     t=   238404.2
Qu      60811 E=     -393.3948842176 steps=  503 RMS= 0.83080E-03 Markov E=    -393.7608545     t=   238405.7
Qu      60812 E=     -393.3949566438 steps=  451 RMS= 0.91209E-03 Markov E=    -393.3948842     t=   238406.9
Qu      60813 E=     3269.1273427918 steps= 1096 RMS= 0.91150E-03 Markov E=    -393.3949566     t=   238411.0
Qu      60814 E=     -381.4523936942 steps=  536 RMS= 0.96197E-03 Markov E=    -393.3949566     t=   238412.7
Qu      60815 E=     -394.0591312734 steps=  760 RMS= 0.93079E-03 Markov E=    -393.3949566     t=   238415.3
Qu      60816 E=     -391.9376199038 steps=  425 RMS= 0.92220E-03 Markov E=    -394.0591313     t=   238416.4
Qu      60817 E=     -391.4632382057 steps=  848 RMS= 0.92865E-03 Markov E=    -394.0591313     t=   238419.4
Qu      60818 E=     -397.7311936465 steps=  393 RMS= 0.81069E-03 Markov E=    -394.0591313     t=   238420.5
Qu      60819 E=     -392.3190247316 steps=  545 RMS= 0.87815E-03 Markov E=    -397.7311936     t=   238422.2
Qu      60820 E=     -395.6578290357 steps=  593 RMS= 0.99584E-03 Markov E=    -397.7311936     t=   238424.1
Qu      60821 E=     -395.2028539579 steps=  689 RMS= 0.86844E-03 Markov E=    -397.7311936     t=   238426.4
Qu      60822 E=     -397.7311579289 steps=  384 RMS= 0.92774E-03 Markov E=    -397.7311936     t=   238427.4
Qu      60823 E=     -396.8648219141 steps=  776 RMS= 0.58190E-03 Markov E=    -397.7311579     t=   238430.1
Qu      60824 E=     -396.8161923413 steps=  345 RMS= 0.90939E-03 Markov E=    -396.8648219     t=   238431.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60825  did not converge
Qu      60825 E=   418354.1655302292 steps= 8042 RMS= 0.42913E-01 Markov E=    -396.8161923     t=   238467.5
Qu      60826 E=     -393.5532798438 steps=  491 RMS= 0.82987E-03 Markov E=    -396.8161923     t=   238468.9
Qu      60827 E=     -396.8162491567 steps=  440 RMS= 0.74621E-03 Markov E=    -396.8161923     t=   238470.1
Qu      60828 E=     -396.8162488265 steps=  506 RMS= 0.91266E-03 Markov E=    -396.8162492     t=   238471.7
Qu      60829 E=     -396.8161905072 steps=  446 RMS= 0.77917E-03 Markov E=    -396.8162488     t=   238472.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60830  did not converge
Qu      60830 E=  1802893.9422725890 steps= 9758 RMS= 0.15670E-01 Markov E=    -396.8161905     t=   238516.9
Qu      60831 E=     -396.8162226569 steps=  443 RMS= 0.72977E-03 Markov E=    -396.8161905     t=   238518.2
WARNING - Quench   60832  did not converge
Qu      60832 E=   969883.9433983238 steps=10000 RMS= 0.85239     Markov E=    -396.8162227     t=   238561.8
Qu      60833 E=     -396.8162490730 steps=  499 RMS= 0.71167E-03 Markov E=    -396.8162227     t=   238563.4
Qu      60834 E=     -396.8162513028 steps=  457 RMS= 0.90094E-03 Markov E=    -396.8162491     t=   238564.7
Qu      60835 E=     -385.4741804397 steps=  731 RMS= 0.92288E-03 Markov E=    -396.8162513     t=   238567.1
Qu      60836 E=     -394.2897883484 steps=  451 RMS= 0.99225E-03 Markov E=    -396.8162513     t=   238568.4
Qu      60837 E=     -391.4927739867 steps=  723 RMS= 0.96624E-03 Markov E=    -396.8162513     t=   238570.9
Qu      60838 E=     -389.3712515554 steps=  505 RMS= 0.96583E-03 Markov E=    -396.8162513     t=   238572.3
Qu      60839 E=     -395.2029719471 steps= 1128 RMS= 0.82444E-03 Markov E=    -396.8162513     t=   238576.5
Qu      60840 E=     -389.3714916424 steps=  553 RMS= 0.71461E-03 Markov E=    -396.8162513     t=   238578.2
Qu      60841 E=     -395.6141345227 steps=  936 RMS= 0.82292E-03 Markov E=    -396.8162513     t=   238581.6
Qu      60842 E=     -396.8454574983 steps=  853 RMS= 0.99189E-03 Markov E=    -396.8162513     t=   238584.6
Qu      60843 E=     -396.8161480371 steps=  400 RMS= 0.95011E-03 Markov E=    -396.8454575     t=   238585.7
Qu      60844 E=     -396.5847924995 steps=  683 RMS= 0.74218E-03 Markov E=    -396.8161480     t=   238587.9
Qu      60845 E=     -396.5867900673 steps=  720 RMS= 0.58681E-03 Markov E=    -396.5847925     t=   238590.3
Qu      60846 E=     -389.7409492753 steps=  663 RMS= 0.94825E-03 Markov E=    -396.5867901     t=   238592.5
Qu      60847 E=     -396.2895083286 steps=  544 RMS= 0.84706E-03 Markov E=    -396.5867901     t=   238594.1
Qu      60848 E=     -396.6554265767 steps=  607 RMS= 0.81462E-03 Markov E=    -396.2895083     t=   238596.0
Qu      60849 E=     -385.6842743909 steps=  352 RMS= 0.79652E-03 Markov E=    -396.6554266     t=   238596.9
Qu      60850 E=     -396.6554623325 steps=  305 RMS= 0.93139E-03 Markov E=    -396.6554266     t=   238597.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      60851 E=     -379.5009162905 steps=  772 RMS= 0.68554E-03 Markov E=    -396.6554623     t=   238600.4
Qu      60852 E=     -390.4379466876 steps=  424 RMS= 0.88794E-03 Markov E=    -396.6554623     t=   238601.6
Qu      60853 E=     -398.6174107531 steps=  553 RMS= 0.93318E-03 Markov E=    -396.6554623     t=   238603.3
Qu      60854 E=     -389.8001740885 steps=  528 RMS= 0.55985E-03 Markov E=    -398.6174108     t=   238604.9
Qu      60855 E=     -392.4159782454 steps=  427 RMS= 0.82330E-03 Markov E=    -398.6174108     t=   238606.2
Qu      60856 E=     -396.5847885743 steps=  943 RMS= 0.88078E-03 Markov E=    -398.6174108     t=   238609.4
Qu      60857 E=     -398.6234013035 steps=  590 RMS= 0.89182E-03 Markov E=    -398.6174108     t=   238611.3
Qu      60858 E=     -393.6371964009 steps=  651 RMS= 0.81160E-03 Markov E=    -398.6234013     t=   238613.4
Qu      60859 E=     -385.1881524875 steps=  475 RMS= 0.98037E-03 Markov E=    -398.6234013     t=   238614.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60860  did not converge
Qu      60860 E=   401485.6142926639 steps= 7249 RMS= 0.59430E-02 Markov E=    -398.6234013     t=   238646.9
Qu      60861 E=     -386.7019932819 steps=  486 RMS= 0.90052E-03 Markov E=    -398.6234013     t=   238648.2
Qu      60862 E=     -397.2335454307 steps=  755 RMS= 0.92652E-03 Markov E=    -398.6234013     t=   238650.8
Qu      60863 E=     -393.6373563615 steps=  841 RMS= 0.87733E-03 Markov E=    -398.6234013     t=   238653.7
Qu      60864 E=     -386.9177862749 steps=  432 RMS= 0.94944E-03 Markov E=    -398.6234013     t=   238654.9
Qu      60865 E=     -376.9878222736 steps=  870 RMS= 0.90197E-03 Markov E=    -398.6234013     t=   238657.9
Qu      60866 E=     -398.6174146659 steps=  461 RMS= 0.74183E-03 Markov E=    -398.6234013     t=   238659.2
Qu      60867 E=     -396.1997549915 steps=  515 RMS= 0.75012E-03 Markov E=    -398.6174147     t=   238660.7
Qu      60868 E=     -397.8560305998 steps=  780 RMS= 0.85126E-03 Markov E=    -398.6174147     t=   238663.4
Qu      60869 E=     -390.1420841886 steps=  557 RMS= 0.91212E-03 Markov E=    -397.8560306     t=   238665.1
Qu      60870 E=     -397.8468653358 steps=  760 RMS= 0.96794E-03 Markov E=    -397.8560306     t=   238667.7
Qu      60871 E=     -397.8467483367 steps=  530 RMS= 0.99626E-03 Markov E=    -397.8468653     t=   238669.3
Qu      60872 E=     -397.8467834690 steps=  653 RMS= 0.91313E-03 Markov E=    -397.8467483     t=   238671.5
Qu      60873 E=     -389.1653011691 steps=  699 RMS= 0.89376E-03 Markov E=    -397.8467835     t=   238673.8
Qu      60874 E=     -390.7990801696 steps=  502 RMS= 0.91005E-03 Markov E=    -397.8467835     t=   238675.2
Qu      60875 E=     -385.2298719845 steps=  386 RMS= 0.86475E-03 Markov E=    -397.8467835     t=   238676.3
Qu      60876 E=     -388.6378883519 steps=  551 RMS= 0.78151E-03 Markov E=    -397.8467835     t=   238678.0
Qu      60877 E=     -387.6201534364 steps=  903 RMS= 0.68465E-03 Markov E=    -397.8467835     t=   238681.1
Qu      60878 E=     -397.8468062447 steps=  526 RMS= 0.91569E-03 Markov E=    -397.8467835     t=   238682.7
Qu      60879 E=     -397.8778588084 steps=  773 RMS= 0.83827E-03 Markov E=    -397.8468062     t=   238685.3
Qu      60880 E=     -391.6379593883 steps=  787 RMS= 0.74493E-03 Markov E=    -397.8778588     t=   238688.0
Qu      60881 E=     -391.5726499522 steps=  527 RMS= 0.94628E-03 Markov E=    -397.8778588     t=   238689.6
Qu      60882 E=     -391.5063625876 steps=  461 RMS= 0.71146E-03 Markov E=    -397.8778588     t=   238690.9
Qu      60883 E=     -396.1997365285 steps=  622 RMS= 0.89543E-03 Markov E=    -397.8778588     t=   238692.9
Qu      60884 E=     -397.8631563444 steps=  828 RMS= 0.87315E-03 Markov E=    -397.8778588     t=   238695.8
Qu      60885 E=     -398.0182237303 steps=  877 RMS= 0.75273E-03 Markov E=    -397.8631563     t=   238698.8
Qu      60886 E=     -391.1344784672 steps=  577 RMS= 0.84039E-03 Markov E=    -398.0182237     t=   238700.6
Qu      60887 E=     -391.9377567047 steps=  763 RMS= 0.95078E-03 Markov E=    -398.0182237     t=   238703.3
Qu      60888 E=     -396.1997141823 steps=  716 RMS= 0.97017E-03 Markov E=    -398.0182237     t=   238705.7
Qu      60889 E=     -394.6830430698 steps=  806 RMS= 0.86305E-03 Markov E=    -398.0182237     t=   238708.6
Qu      60890 E=     -394.4935802071 steps=  509 RMS= 0.93552E-03 Markov E=    -398.0182237     t=   238710.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60891  did not converge
Qu      60891 E=     -390.9543739756 steps=  995 RMS= 0.63546E-02 Markov E=    -398.0182237     t=   238713.9
Qu      60892 E=     -397.8467919979 steps=  465 RMS= 0.85822E-03 Markov E=    -398.0182237     t=   238715.2
Qu      60893 E=     -384.3190696359 steps=  497 RMS= 0.91865E-03 Markov E=    -397.8467920     t=   238716.7
Qu      60894 E=     -392.3549099923 steps=  628 RMS= 0.97821E-03 Markov E=    -397.8467920     t=   238718.8
Qu      60895 E=     -390.1081141721 steps=  479 RMS= 0.93795E-03 Markov E=    -392.3549100     t=   238720.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60896  did not converge
Qu      60896 E=     -385.1922118539 steps=  992 RMS= 0.13302E-01 Markov E=    -392.3549100     t=   238723.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60897  did not converge
Qu      60897 E=  1015978.6296699510 steps= 4836 RMS= 0.78827E-02 Markov E=    -392.3549100     t=   238745.2
Qu      60898 E=     -390.1775120933 steps=  681 RMS= 0.89012E-03 Markov E=    -392.3549100     t=   238747.4
WARNING - Quench   60899  did not converge
Qu      60899 E=  1548798.0422217560 steps=10000 RMS=  4.4972     Markov E=    -392.3549100     t=   238791.0
Qu      60900 E=     -389.1064199637 steps=  553 RMS= 0.97317E-03 Markov E=    -392.3549100     t=   238792.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      60901 E=     -397.2501082869 steps=  771 RMS= 0.87875E-03 Markov E=    -392.3549100     t=   238795.4
Qu      60902 E=     -397.9392766583 steps=  373 RMS= 0.88171E-03 Markov E=    -397.2501083     t=   238796.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   60903  did not converge
Qu      60903 E=  1802890.6999282750 steps= 7423 RMS= 0.16294E-01 Markov E=    -397.9392767     t=   238829.6
Qu      60904 E=     -389.4293759757 steps=  466 RMS= 0.81765E-03 Markov E=    -397.9392767     t=   238830.9
Qu      60905 E=     -378.1595874480 steps=  642 RMS= 0.97880E-03 Markov E=    -397.9392767     t=   238832.9
Qu      60906 E=     -395.3725477300 steps=  801 RMS= 0.86667E-03 Markov E=    -397.9392767     t=   238835.8
Qu      60907 E=     3320.8466707313 steps=  666 RMS= 0.91043E-03 Markov E=    -397.9392767     t=   238838.0
Qu      60908 E=     -385.3245084615 steps=  677 RMS= 0.93059E-03 Markov E=    -397.9392767     t=   238840.2
Qu      60909 E=     -398.1461206036 steps=  845 RMS= 0.61619E-03 Markov E=    -397.9392767     t=   238843.2
Qu      60910 E=     -398.1460909191 steps=  409 RMS= 0.97353E-03 Markov E=    -398.1461206     t=   238844.4
Qu      60911 E=     -401.5040377688 steps=  586 RMS= 0.99300E-03 Markov E=    -398.1460909     t=   238846.2
Qu      60912 E=     -401.5040219220 steps=  445 RMS= 0.79926E-03 Markov E=    -401.5040378     t=   238847.5
Qu      60913 E=     -401.5040249430 steps=  405 RMS= 0.86348E-03 Markov E=    -401.5040219     t=   238848.6
Qu      60914 E=     -401.5040313359 steps=  569 RMS= 0.83753E-03 Markov E=    -401.5040249     t=   238850.4
Qu      60915 E=     -385.8519363476 steps=  681 RMS= 0.91104E-03 Markov E=    -401.5040313     t=   238852.7
Qu      60916 E=     -401.5108353015 steps=  443 RMS= 0.86267E-03 Markov E=    -401.5040313     t=   238854.0
Qu      60917 E=     -391.6485985287 steps=  609 RMS= 0.98869E-03 Markov E=    -401.5108353     t=   238855.9
Qu      60918 E=     -401.5040395712 steps=  401 RMS= 0.77760E-03 Markov E=    -401.5108353     t=   238857.0
Qu      60919 E=     -401.5037837418 steps=  289 RMS= 0.92576E-03 Markov E=    -401.5040396     t=   238857.7
Qu      60920 E=     -401.5040472054 steps=  485 RMS= 0.97447E-03 Markov E=    -401.5037837     t=   238859.2
Qu      60921 E=     -401.5108501062 steps=  532 RMS= 0.69397E-03 Markov E=    -401.5040472     t=   238860.8
Qu      60922 E=     -388.6074482604 steps=  511 RMS= 0.97887E-03 Markov E=    -401.5108501     t=   238862.3
Qu      60923 E=     -401.5108353878 steps=  587 RMS= 0.78442E-03 Markov E=    -401.5108501     t=   238864.2
Qu      60924 E=     -401.5108260029 steps=  410 RMS= 0.93173E-03 Markov E=    -401.5108354     t=   238865.3
Qu      60925 E=     -389.6279618538 steps=  597 RMS= 0.85987E-03 Markov E=    -401.5108260     t=   238867.3
Qu      60926 E=     -401.5040175451 steps=  460 RMS= 0.93178E-03 Markov E=    -401.5108260     t=   238868.6
Qu      60927 E=     -394.1111749448 steps=  923 RMS= 0.91964E-03 Markov E=    -401.5040175     t=   238871.9
Qu      60928 E=     -391.0667128643 steps=  535 RMS= 0.97302E-03 Markov E=    -401.5040175     t=   238873.5
Qu      60929 E=     -389.2340723431 steps=  604 RMS= 0.97353E-03 Markov E=    -401.5040175     t=   238875.3
Qu      60930 E=     -401.5039633226 steps=  498 RMS= 0.94220E-03 Markov E=    -401.5040175     t=   238876.8
Qu      60931 E=     -395.8346531261 steps=  545 RMS= 0.79633E-03 Markov E=    -401.5039633     t=   238878.5
Qu      60932 E=     -390.2691456127 steps=  755 RMS= 0.82445E-03 Markov E=    -401.5039633     t=   238881.1
Qu      60933 E=     -400.1148037749 steps=  512 RMS= 0.74954E-03 Markov E=    -401.5039633     t=   238882.6
Qu      60934 E=     -401.5040004238 steps=  430 RMS= 0.93657E-03 Markov E=    -401.5039633     t=   238883.9
Qu      60935 E=     -401.5040451392 steps=  434 RMS= 0.89655E-03 Markov E=    -401.5040004     t=   238885.1
Qu      60936 E=     -401.5040301085 steps=  479 RMS= 0.96918E-03 Markov E=    -401.5040451     t=   238886.5
Qu      60937 E=     -396.9142469761 steps=  478 RMS= 0.98724E-03 Markov E=    -401.5040301     t=   238887.9
Qu      60938 E=     -401.5039903478 steps=  386 RMS= 0.97027E-03 Markov E=    -401.5040301     t=   238889.0
Qu      60939 E=     -401.5390985639 steps=  806 RMS= 0.92597E-03 Markov E=    -401.5039903     t=   238891.7
Qu      60940 E=     -389.6799013524 steps=  507 RMS= 0.84478E-03 Markov E=    -401.5390986     t=   238893.2
Qu      60941 E=     -393.2674915673 steps=  482 RMS= 0.91617E-03 Markov E=    -401.5390986     t=   238894.7
Qu      60942 E=     -401.5107262861 steps=  377 RMS= 0.94327E-03 Markov E=    -401.5390986     t=   238895.7
Qu      60943 E=     -397.5737021276 steps=  438 RMS= 0.93189E-03 Markov E=    -401.5107263     t=   238896.9
Qu      60944 E=     -389.2125679291 steps=  712 RMS= 0.80561E-03 Markov E=    -401.5107263     t=   238899.3
Qu      60945 E=     -401.5107631131 steps=  430 RMS= 0.98354E-03 Markov E=    -401.5107263     t=   238900.5
Qu      60946 E=     -390.2691572688 steps=  499 RMS= 0.73450E-03 Markov E=    -401.5107631     t=   238902.0
Qu      60947 E=     -395.1511721044 steps=  720 RMS= 0.90497E-03 Markov E=    -401.5107631     t=   238904.4
Qu      60948 E=     -401.5108138084 steps=  658 RMS= 0.88926E-03 Markov E=    -401.5107631     t=   238906.6
Qu      60949 E=     -401.5040342386 steps=  533 RMS= 0.97212E-03 Markov E=    -401.5108138     t=   238908.2
Qu      60950 E=     -401.5040481475 steps=  507 RMS= 0.86217E-03 Markov E=    -401.5040342     t=   238909.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      60951 E=     -389.7015473878 steps=  792 RMS= 0.88084E-03 Markov E=    -401.5040481     t=   238912.5
Qu      60952 E=     -401.5040369063 steps=  423 RMS= 0.85895E-03 Markov E=    -401.5040481     t=   238913.7
Qu      60953 E=     -384.0011690620 steps=  784 RMS= 0.97382E-03 Markov E=    -401.5040369     t=   238916.4
Qu      60954 E=     -401.5040458107 steps=  404 RMS= 0.69327E-03 Markov E=    -401.5040369     t=   238917.5
WARNING - Quench   60955  did not converge
Qu      60955 E=  1456367.5288444710 steps=10000 RMS= 0.52555     Markov E=    -401.5040458     t=   238962.3
Qu      60956 E=     -398.9670922766 steps=  678 RMS= 0.97886E-03 Markov E=    -401.5040458     t=   238964.6
Qu      60957 E=     -395.0433521097 steps=  470 RMS= 0.82402E-03 Markov E=    -398.9670923     t=   238965.9
Qu      60958 E=     -395.0433385554 steps=  624 RMS= 0.89192E-03 Markov E=    -398.9670923     t=   238968.0
Qu      60959 E=     -392.4163350632 steps=  714 RMS= 0.96660E-03 Markov E=    -398.9670923     t=   238970.4
Qu      60960 E=     -400.2003428771 steps=  494 RMS= 0.67400E-03 Markov E=    -398.9670923     t=   238971.9
Qu      60961 E=     -399.4674440994 steps=  733 RMS= 0.95584E-03 Markov E=    -400.2003429     t=   238974.4
Qu      60962 E=     -400.2121582450 steps=  739 RMS= 0.69194E-03 Markov E=    -399.4674441     t=   238977.0
Qu      60963 E=     -389.7657626012 steps=  607 RMS= 0.64544E-03 Markov E=    -400.2121582     t=   238978.9
Qu      60964 E=     -399.4674933591 steps=  503 RMS= 0.74967E-03 Markov E=    -400.2121582     t=   238980.4
Qu      60965 E=     -391.2221534405 steps=  498 RMS= 0.92011E-03 Markov E=    -400.2121582     t=   238981.9
Qu      60966 E=     -399.4675406813 steps=  790 RMS= 0.97598E-03 Markov E=    -400.2121582     t=   238984.7
Qu      60967 E=     -392.7197515680 steps=  682 RMS= 0.71479E-03 Markov E=    -400.2121582     t=   238987.0
Qu      60968 E=     -389.2822821182 steps=  737 RMS= 0.95818E-03 Markov E=    -400.2121582     t=   238989.5
Qu      60969 E=     -396.1986385288 steps=  490 RMS= 0.93825E-03 Markov E=    -400.2121582     t=   238990.9
Qu      60970 E=     -400.2121537198 steps=  439 RMS= 0.88852E-03 Markov E=    -400.2121582     t=   238992.2
Qu      60971 E=     -390.1529123070 steps=  714 RMS= 0.84364E-03 Markov E=    -400.2121537     t=   238994.6
Qu      60972 E=     -400.3864922382 steps=  660 RMS= 0.90369E-03 Markov E=    -400.2121537     t=   238996.8
Qu      60973 E=     -385.0573668333 steps=  907 RMS= 0.94117E-03 Markov E=    -400.3864922     t=   239000.2
Qu      60974 E=     -394.3272734320 steps=  423 RMS= 0.98187E-03 Markov E=    -400.3864922     t=   239001.4
Qu      60975 E=     -389.9436148003 steps=  580 RMS= 0.91544E-03 Markov E=    -400.3864922     t=   239003.2
Qu      60976 E=     -386.0064937056 steps=  491 RMS= 0.45944E-03 Markov E=    -400.3864922     t=   239004.7
Qu      60977 E=     2099.9542037051 steps=  731 RMS= 0.95430E-03 Markov E=    -400.3864922     t=   239007.2
Qu      60978 E=     -400.3864635152 steps=  383 RMS= 0.83440E-03 Markov E=    -400.3864922     t=   239008.2
Qu      60979 E=     -390.5860022959 steps=  521 RMS= 0.97577E-03 Markov E=    -400.3864635     t=   239009.8
Qu      60980 E=     -400.3864803886 steps=  422 RMS= 0.82035E-03 Markov E=    -400.3864635     t=   239010.9
Qu      60981 E=     -393.4293157764 steps=  833 RMS= 0.82730E-03 Markov E=    -400.3864804     t=   239014.0
Qu      60982 E=     -393.3309807847 steps=  677 RMS= 0.69048E-03 Markov E=    -400.3864804     t=   239016.2
Qu      60983 E=     -396.9311687079 steps=  455 RMS= 0.88491E-03 Markov E=    -400.3864804     t=   239017.5
Qu      60984 E=     -400.3864770077 steps=  298 RMS= 0.96962E-03 Markov E=    -400.3864804     t=   239018.3
Qu      60985 E=     -384.0424582719 steps=  792 RMS= 0.90125E-03 Markov E=    -400.3864770     t=   239020.9
Qu      60986 E=     -388.8746709350 steps=  772 RMS= 0.97787E-03 Markov E=    -400.3864770     t=   239023.6
Qu      60987 E=     -400.3864767024 steps=  364 RMS= 0.91708E-03 Markov E=    -400.3864770     t=   239024.6
Qu      60988 E=     -397.8476933371 steps=  599 RMS= 0.90287E-03 Markov E=    -400.3864767     t=   239026.5
Qu      60989 E=     -390.9793943391 steps=  625 RMS= 0.91036E-03 Markov E=    -400.3864767     t=   239028.6
Qu      60990 E=     -399.4675755123 steps=  549 RMS= 0.86522E-03 Markov E=    -400.3864767     t=   239030.3
Qu      60991 E=     -387.8024022951 steps=  714 RMS= 0.87388E-03 Markov E=    -400.3864767     t=   239032.6
Qu      60992 E=     -399.4675757176 steps=  609 RMS= 0.91978E-03 Markov E=    -400.3864767     t=   239034.6
Qu      60993 E=     -389.1669370514 steps=  646 RMS= 0.82106E-03 Markov E=    -400.3864767     t=   239036.7
Qu      60994 E=     -379.2579619374 steps=  869 RMS= 0.93620E-03 Markov E=    -400.3864767     t=   239039.7
Qu      60995 E=     -400.3864833785 steps=  460 RMS= 0.75926E-03 Markov E=    -400.3864767     t=   239041.2
Qu      60996 E=     -392.8927645677 steps=  666 RMS= 0.53095E-03 Markov E=    -400.3864834     t=   239043.9
Qu      60997 E=     -383.5689966655 steps=  916 RMS= 0.90059E-03 Markov E=    -400.3864834     t=   239047.8
Qu      60998 E=     -381.6704605524 steps=  493 RMS= 0.72794E-03 Markov E=    -400.3864834     t=   239049.5
Qu      60999 E=     -399.4675529213 steps=  547 RMS= 0.82243E-03 Markov E=    -400.3864834     t=   239051.4
Qu      61000 E=     -398.6474176144 steps=  787 RMS= 0.93438E-03 Markov E=    -400.3864834     t=   239054.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      61001 E=     -398.7828353403 steps=  462 RMS= 0.80108E-03 Markov E=    -398.6474176     t=   239056.2
Qu      61002 E=     -398.7828568615 steps=  504 RMS= 0.94921E-03 Markov E=    -398.7828353     t=   239058.0
Qu      61003 E=     -392.6400922142 steps=  562 RMS= 0.85830E-03 Markov E=    -398.7828569     t=   239060.0
Qu      61004 E=     -398.7828383177 steps=  398 RMS= 0.87934E-03 Markov E=    -398.7828569     t=   239061.3
Qu      61005 E=     -392.6229614717 steps=  538 RMS= 0.83176E-03 Markov E=    -398.7828383     t=   239063.1
Qu      61006 E=     -399.3606869811 steps=  481 RMS= 0.96033E-03 Markov E=    -398.7828383     t=   239064.7
Qu      61007 E=     -375.1525434143 steps=  813 RMS= 0.74572E-03 Markov E=    -399.3606870     t=   239068.1
Qu      61008 E=     -400.6064859650 steps=  523 RMS= 0.90388E-03 Markov E=    -399.3606870     t=   239069.9
Qu      61009 E=     -384.7597498542 steps=  645 RMS= 0.76215E-03 Markov E=    -400.6064860     t=   239072.4
Qu      61010 E=     -400.6064977496 steps=  542 RMS= 0.88618E-03 Markov E=    -400.6064860     t=   239074.3
Qu      61011 E=     -380.6183531721 steps=  798 RMS= 0.78553E-03 Markov E=    -400.6064977     t=   239077.6
Qu      61012 E=     -390.4816489151 steps=  454 RMS= 0.95352E-03 Markov E=    -400.6064977     t=   239079.1
Qu      61013 E=     -394.5194564663 steps=  422 RMS= 0.87947E-03 Markov E=    -400.6064977     t=   239080.4
Qu      61014 E=     -383.5456043040 steps=  575 RMS= 0.77331E-03 Markov E=    -400.6064977     t=   239082.5
Qu      61015 E=     -394.6301700141 steps=  556 RMS= 0.94359E-03 Markov E=    -400.6064977     t=   239084.5
Qu      61016 E=     -400.6064744016 steps=  357 RMS= 0.78030E-03 Markov E=    -400.6064977     t=   239085.5
Qu      61017 E=     -400.6077923231 steps=  897 RMS= 0.70303E-03 Markov E=    -400.6064744     t=   239089.4
Qu      61018 E=     -384.6943924779 steps=  620 RMS= 0.76403E-03 Markov E=    -400.6077923     t=   239091.8
Qu      61019 E=     -384.8902187357 steps=  568 RMS= 0.97573E-03 Markov E=    -400.6077923     t=   239093.9
Qu      61020 E=     -400.6064843442 steps=  379 RMS= 0.95149E-03 Markov E=    -400.6077923     t=   239095.0
Qu      61021 E=     -390.5353739055 steps=  427 RMS= 0.95051E-03 Markov E=    -400.6064843     t=   239096.3
Qu      61022 E=     -400.6064815660 steps=  529 RMS= 0.88523E-03 Markov E=    -400.6064843     t=   239098.2
Qu      61023 E=     -388.1174094155 steps=  618 RMS= 0.97442E-03 Markov E=    -400.6064816     t=   239100.5
Qu      61024 E=     -400.6045898440 steps=  758 RMS= 0.75136E-03 Markov E=    -400.6064816     t=   239103.6
Qu      61025 E=     -400.6064679945 steps=  364 RMS= 0.68015E-03 Markov E=    -400.6045898     t=   239104.7
Qu      61026 E=     -400.6064220785 steps=  339 RMS= 0.89038E-03 Markov E=    -400.6064680     t=   239105.7
Qu      61027 E=     -388.3868109151 steps=  874 RMS= 0.44576E-03 Markov E=    -400.6064221     t=   239109.4
Qu      61028 E=     -381.6480398967 steps= 1052 RMS= 0.92792E-03 Markov E=    -400.6064221     t=   239113.9
Qu      61029 E=     -388.4279941101 steps=  468 RMS= 0.97742E-03 Markov E=    -400.6064221     t=   239115.5
Qu      61030 E=     -393.5185727658 steps=  719 RMS= 0.93696E-03 Markov E=    -400.6064221     t=   239118.4
Qu      61031 E=     -400.4658569117 steps=  514 RMS= 0.93660E-03 Markov E=    -400.6064221     t=   239120.1
Qu      61032 E=     -397.6311076708 steps=  436 RMS= 0.90246E-03 Markov E=    -400.4658569     t=   239121.5
Qu      61033 E=     -395.0242466825 steps=  357 RMS= 0.86774E-03 Markov E=    -400.4658569     t=   239122.6
Qu      61034 E=     -399.4057135117 steps=  840 RMS= 0.78962E-03 Markov E=    -400.4658569     t=   239126.1
Qu      61035 E=     -391.0854314844 steps=  467 RMS= 0.86046E-03 Markov E=    -400.4658569     t=   239127.7
Qu      61036 E=     -398.0557851920 steps=  596 RMS= 0.86363E-03 Markov E=    -400.4658569     t=   239129.9
Qu      61037 E=     -397.3613299403 steps=  968 RMS= 0.72754E-03 Markov E=    -400.4658569     t=   239134.1
Qu      61038 E=     -388.1747056372 steps=  692 RMS= 0.68490E-03 Markov E=    -400.4658569     t=   239136.9
Qu      61039 E=     -394.9327025287 steps=  844 RMS= 0.78982E-03 Markov E=    -400.4658569     t=   239140.4
Qu      61040 E=     -400.4658139012 steps=  400 RMS= 0.97925E-03 Markov E=    -400.4658569     t=   239141.6
Qu      61041 E=     -374.9628803919 steps=  793 RMS= 0.73523E-03 Markov E=    -400.4658139     t=   239144.9
Qu      61042 E=     -398.7827780691 steps=  408 RMS= 0.93276E-03 Markov E=    -400.4658139     t=   239146.2
Qu      61043 E=     -388.1522747328 steps=  730 RMS= 0.91603E-03 Markov E=    -400.4658139     t=   239149.2
Qu      61044 E=     -399.3606883563 steps=  349 RMS= 0.85060E-03 Markov E=    -400.4658139     t=   239150.2
Qu      61045 E=     -392.1198160272 steps=  850 RMS= 0.87782E-03 Markov E=    -400.4658139     t=   239153.9
Qu      61046 E=     -393.6489565795 steps=  702 RMS= 0.36375E-03 Markov E=    -400.4658139     t=   239156.6
Qu      61047 E=     -398.1364969304 steps=  418 RMS= 0.98586E-03 Markov E=    -400.4658139     t=   239158.0
Qu      61048 E=     -396.3134675043 steps=  451 RMS= 0.97406E-03 Markov E=    -398.1364969     t=   239159.4
Qu      61049 E=     -400.6878189298 steps=  487 RMS= 0.77305E-03 Markov E=    -398.1364969     t=   239161.0
Qu      61050 E=     -391.4921411091 steps=  750 RMS= 0.95730E-03 Markov E=    -400.6878189     t=   239164.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      61051 E=     -399.6493776058 steps=  366 RMS= 0.94292E-03 Markov E=    -400.6878189     t=   239165.1
Qu      61052 E=     -375.7351557861 steps=  701 RMS= 0.94004E-03 Markov E=    -399.6493776     t=   239167.9
Qu      61053 E=     -398.3072302536 steps=  472 RMS= 0.88683E-03 Markov E=    -399.6493776     t=   239169.5
Qu      61054 E=     -392.9069369406 steps=  834 RMS= 0.94159E-03 Markov E=    -399.6493776     t=   239173.0
Qu      61055 E=     -397.4769792788 steps=  697 RMS= 0.72522E-03 Markov E=    -399.6493776     t=   239175.9
Qu      61056 E=     -402.6627991524 steps=  544 RMS= 0.97054E-03 Markov E=    -399.6493776     t=   239177.9
Qu      61057 E=     -395.5957212448 steps=  684 RMS= 0.98606E-03 Markov E=    -402.6627992     t=   239180.5
Qu      61058 E=     -404.4406959376 steps=  478 RMS= 0.88098E-03 Markov E=    -402.6627992     t=   239182.1
Qu      61059 E=     -398.0485984233 steps=  436 RMS= 0.82184E-03 Markov E=    -404.4406959     t=   239183.5
Qu      61060 E=     -404.7926786779 steps=  637 RMS= 0.94219E-03 Markov E=    -404.4406959     t=   239185.9
Qu      61061 E=     -401.3790805546 steps=  498 RMS= 0.90007E-03 Markov E=    -404.7926787     t=   239187.7
Qu      61062 E=     -388.5886564158 steps=  686 RMS= 0.63812E-03 Markov E=    -401.3790806     t=   239190.3
Qu      61063 E=     -402.4015852971 steps=  678 RMS= 0.97629E-03 Markov E=    -401.3790806     t=   239193.0
WARNING - Quench   61064  did not converge
Qu      61064 E=   972354.8108292200 steps=10000 RMS=  4.0651     Markov E=    -402.4015853     t=   239247.4
Qu      61065 E=     -402.3970702878 steps=  431 RMS= 0.99615E-03 Markov E=    -402.4015853     t=   239248.8
Qu      61066 E=     -392.7070424330 steps=  803 RMS= 0.83886E-03 Markov E=    -402.3970703     t=   239252.1
Qu      61067 E=     -405.6842294073 steps=  662 RMS= 0.89413E-03 Markov E=    -402.3970703     t=   239254.8
Qu      61068 E=     -390.7631229782 steps=  964 RMS= 0.76150E-03 Markov E=    -405.6842294     t=   239259.0
Qu      61069 E=     -401.3732520660 steps=  546 RMS= 0.83870E-03 Markov E=    -405.6842294     t=   239260.9
Qu      61070 E=     -372.6559050098 steps=  498 RMS= 0.81314E-03 Markov E=    -405.6842294     t=   239262.6
Qu      61071 E=     -396.0999710333 steps=  735 RMS= 0.97714E-03 Markov E=    -405.6842294     t=   239265.6
Qu      61072 E=     -391.6525716126 steps=  894 RMS= 0.72022E-03 Markov E=    -405.6842294     t=   239269.5
Qu      61073 E=     -381.1190964292 steps=  571 RMS= 0.96874E-03 Markov E=    -405.6842294     t=   239271.5
Qu      61074 E=     -392.4918202532 steps=  769 RMS= 0.59075E-03 Markov E=    -405.6842294     t=   239274.6
Qu      61075 E=     -397.6332670007 steps=  523 RMS= 0.71562E-03 Markov E=    -405.6842294     t=   239276.5
Qu      61076 E=     -378.7912865566 steps=  651 RMS= 0.95207E-03 Markov E=    -405.6842294     t=   239279.0
Qu      61077 E=     -386.0065359944 steps=  678 RMS= 0.87362E-03 Markov E=    -405.6842294     t=   239281.6
Qu      61078 E=     -405.6842267817 steps=  386 RMS= 0.92127E-03 Markov E=    -405.6842294     t=   239282.7
Qu      61079 E=     -391.9132322513 steps=  493 RMS= 0.90185E-03 Markov E=    -405.6842268     t=   239284.4
Qu      61080 E=     -404.4214578868 steps=  515 RMS= 0.98078E-03 Markov E=    -405.6842268     t=   239286.2
Qu      61081 E=     -400.5437852525 steps=  427 RMS= 0.94362E-03 Markov E=    -404.4214579     t=   239287.6
Qu      61082 E=     -384.5451056830 steps=  874 RMS= 0.91190E-03 Markov E=    -404.4214579     t=   239291.3
Qu      61083 E=     -404.4000310526 steps=  703 RMS= 0.97247E-03 Markov E=    -404.4214579     t=   239294.0
Qu      61084 E=     -394.7146876390 steps=  439 RMS= 0.78390E-03 Markov E=    -404.4000311     t=   239295.4
Qu      61085 E=     -396.3624209481 steps=  475 RMS= 0.98876E-03 Markov E=    -404.4000311     t=   239297.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61086  did not converge
Qu      61086 E=  1015975.7560506360 steps= 6830 RMS= 0.13618E-01 Markov E=    -404.4000311     t=   239334.6
Qu      61087 E=     -404.4214561557 steps=  386 RMS= 0.88649E-03 Markov E=    -404.4000311     t=   239335.8
Qu      61088 E=     -392.8949300910 steps=  633 RMS= 0.94826E-03 Markov E=    -404.4214562     t=   239338.1
Qu      61089 E=     -402.8865489943 steps=  540 RMS= 0.87574E-03 Markov E=    -404.4214562     t=   239340.0
Qu      61090 E=     -404.4133708100 steps=  454 RMS= 0.99975E-03 Markov E=    -404.4214562     t=   239341.4
Qu      61091 E=     -404.4212423298 steps=  325 RMS= 0.85974E-03 Markov E=    -404.4133708     t=   239342.3
Qu      61092 E=     -399.8322768968 steps=  528 RMS= 0.78365E-03 Markov E=    -404.4212423     t=   239344.2
Qu      61093 E=     -404.4133980258 steps=  428 RMS= 0.98529E-03 Markov E=    -404.4212423     t=   239345.5
Qu      61094 E=     -393.9095792956 steps=  349 RMS= 0.96130E-03 Markov E=    -404.4133980     t=   239346.5
Qu      61095 E=     -399.3751788974 steps=  837 RMS= 0.77791E-03 Markov E=    -404.4133980     t=   239349.9
Qu      61096 E=     -404.4134089239 steps=  429 RMS= 0.83081E-03 Markov E=    -399.3751789     t=   239351.2
Qu      61097 E=     -404.4214543416 steps=  424 RMS= 0.78819E-03 Markov E=    -404.4134089     t=   239352.6
Qu      61098 E=     -379.7513960735 steps=  551 RMS= 0.96833E-03 Markov E=    -404.4214543     t=   239354.5
Qu      61099 E=     -397.0056768419 steps=  417 RMS= 0.99606E-03 Markov E=    -404.4214543     t=   239355.8
Qu      61100 E=     -382.4999265468 steps= 1009 RMS= 0.93635E-03 Markov E=    -404.4214543     t=   239360.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      61101 E=     -399.8322925060 steps=  432 RMS= 0.97929E-03 Markov E=    -404.4214543     t=   239361.6
Qu      61102 E=     -394.8876517766 steps=  668 RMS= 0.93446E-03 Markov E=    -404.4214543     t=   239364.3
Qu      61103 E=     -397.1743909409 steps=  476 RMS= 0.97380E-03 Markov E=    -404.4214543     t=   239365.8
Qu      61104 E=     -398.1378082257 steps=  819 RMS= 0.92826E-03 Markov E=    -404.4214543     t=   239369.3
Qu      61105 E=     -404.4214525249 steps=  367 RMS= 0.93777E-03 Markov E=    -404.4214543     t=   239370.4
Qu      61106 E=     -392.2639778314 steps=  686 RMS= 0.56781E-03 Markov E=    -404.4214525     t=   239373.1
Qu      61107 E=     -403.9990157118 steps=  775 RMS= 0.80743E-03 Markov E=    -404.4214525     t=   239376.3
Qu      61108 E=     -393.2741564894 steps=  557 RMS= 0.81820E-03 Markov E=    -403.9990157     t=   239378.3
Qu      61109 E=     -399.4908464590 steps=  515 RMS= 0.86144E-03 Markov E=    -403.9990157     t=   239380.1
Qu      61110 E=     -403.9536230234 steps=  320 RMS= 0.90238E-03 Markov E=    -403.9990157     t=   239381.0
Qu      61111 E=     -401.0439036447 steps=  747 RMS= 0.96141E-03 Markov E=    -403.9536230     t=   239384.1
Qu      61112 E=     -386.0650441860 steps=  517 RMS= 0.87014E-03 Markov E=    -403.9536230     t=   239385.9
Qu      61113 E=     -403.9536328998 steps=  460 RMS= 0.99239E-03 Markov E=    -403.9536230     t=   239387.4
Qu      61114 E=     -393.6011316517 steps=  733 RMS= 0.73152E-03 Markov E=    -403.9536329     t=   239390.3
Qu      61115 E=     -402.1438612965 steps=  426 RMS= 0.95554E-03 Markov E=    -403.9536329     t=   239391.6
Qu      61116 E=     -396.3624451883 steps=  479 RMS= 0.87024E-03 Markov E=    -403.9536329     t=   239393.3
Qu      61117 E=     -401.3732593141 steps=  498 RMS= 0.94667E-03 Markov E=    -403.9536329     t=   239395.0
Qu      61118 E=     -395.2650806844 steps=  619 RMS= 0.93625E-03 Markov E=    -403.9536329     t=   239397.3
Qu      61119 E=     -392.0543139435 steps=  968 RMS= 0.97307E-03 Markov E=    -403.9536329     t=   239401.5
Qu      61120 E=     -388.6003747186 steps=  742 RMS= 0.99604E-03 Markov E=    -403.9536329     t=   239404.4
Qu      61121 E=     -375.7867918233 steps= 1267 RMS= 0.90637E-03 Markov E=    -403.9536329     t=   239410.2
Qu      61122 E=     -405.6842031128 steps=  420 RMS= 0.93405E-03 Markov E=    -403.9536329     t=   239411.6
Qu      61123 E=     -398.1443843511 steps=  398 RMS= 0.99649E-03 Markov E=    -405.6842031     t=   239412.8
Qu      61124 E=     -403.7874294378 steps=  440 RMS= 0.89396E-03 Markov E=    -405.6842031     t=   239414.2
Qu      61125 E=     -402.8864829391 steps=  420 RMS= 0.87874E-03 Markov E=    -405.6842031     t=   239415.5
Qu      61126 E=     -401.2518769430 steps=  424 RMS= 0.91486E-03 Markov E=    -405.6842031     t=   239416.9
Qu      61127 E=     -399.8122980893 steps=  774 RMS= 0.93360E-03 Markov E=    -405.6842031     t=   239420.1
Qu      61128 E=     -391.3497098343 steps=  764 RMS= 0.82585E-03 Markov E=    -405.6842031     t=   239423.2
Qu      61129 E=     -405.6842826014 steps=  491 RMS= 0.99086E-03 Markov E=    -405.6842031     t=   239424.9
Qu      61130 E=     -405.6842287258 steps=  348 RMS= 0.85762E-03 Markov E=    -405.6842826     t=   239425.9
Qu      61131 E=     -396.2664829884 steps=  598 RMS= 0.82681E-03 Markov E=    -405.6842287     t=   239428.1
Qu      61132 E=     -405.3343555951 steps=  658 RMS= 0.76609E-03 Markov E=    -405.6842287     t=   239430.7
Qu      61133 E=     -403.1463758632 steps=  586 RMS= 0.64490E-03 Markov E=    -405.3343556     t=   239432.9
Qu      61134 E=     -401.2986864043 steps=  804 RMS= 0.80242E-03 Markov E=    -405.3343556     t=   239436.3
Qu      61135 E=     -403.8393659522 steps=  868 RMS= 0.56999E-03 Markov E=    -405.3343556     t=   239440.1
Qu      61136 E=     -399.0088296643 steps=  740 RMS= 0.74273E-03 Markov E=    -405.3343556     t=   239443.0
Qu      61137 E=     -401.8611369618 steps=  529 RMS= 0.92244E-03 Markov E=    -405.3343556     t=   239444.9
Qu      61138 E=     -403.2728434621 steps=  475 RMS= 0.89776E-03 Markov E=    -405.3343556     t=   239446.5
Qu      61139 E=     -396.3127942485 steps=  403 RMS= 0.93279E-03 Markov E=    -403.2728435     t=   239447.7
Qu      61140 E=     -390.8307806229 steps=  854 RMS= 0.92030E-03 Markov E=    -403.2728435     t=   239451.2
Qu      61141 E=     -397.1385189699 steps=  582 RMS= 0.86650E-03 Markov E=    -403.2728435     t=   239453.4
Qu      61142 E=     -388.1406244149 steps=  487 RMS= 0.98959E-03 Markov E=    -403.2728435     t=   239455.0
Qu      61143 E=     -390.9081118043 steps=  586 RMS= 0.84992E-03 Markov E=    -403.2728435     t=   239457.1
Qu      61144 E=     -396.3734520722 steps=  749 RMS= 0.73761E-03 Markov E=    -403.2728435     t=   239460.2
Qu      61145 E=     -399.7031904392 steps=  585 RMS= 0.87044E-03 Markov E=    -403.2728435     t=   239462.4
Qu      61146 E=     -377.6502614961 steps=  936 RMS= 0.99545E-03 Markov E=    -403.2728435     t=   239466.5
Qu      61147 E=     3320.8280014991 steps=  761 RMS= 0.77182E-03 Markov E=    -403.2728435     t=   239469.6
Qu      61148 E=     -397.4842519643 steps=  483 RMS= 0.87553E-03 Markov E=    -403.2728435     t=   239471.2
Qu      61149 E=     -398.1007957620 steps=  601 RMS= 0.65998E-03 Markov E=    -403.2728435     t=   239473.5
Qu      61150 E=     -392.8057275672 steps=  765 RMS= 0.97821E-03 Markov E=    -403.2728435     t=   239476.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      61151 E=     -384.8996594973 steps=  674 RMS= 0.99369E-03 Markov E=    -403.2728435     t=   239479.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61152  did not converge
Qu      61152 E=  1697103.7675139120 steps= 8252 RMS= 0.26025E-01 Markov E=    -403.2728435     t=   239524.8
Qu      61153 E=     -394.8177963996 steps=  750 RMS= 0.69707E-03 Markov E=    -403.2728435     t=   239527.9
Qu      61154 E=     -397.4725459746 steps=  506 RMS= 0.81701E-03 Markov E=    -403.2728435     t=   239529.7
Qu      61155 E=     -399.5324694522 steps=  699 RMS= 0.85581E-03 Markov E=    -403.2728435     t=   239532.5
Qu      61156 E=     -388.7110564793 steps=  580 RMS= 0.79846E-03 Markov E=    -403.2728435     t=   239534.6
Qu      61157 E=     -402.5538433030 steps=  461 RMS= 0.98323E-03 Markov E=    -403.2728435     t=   239536.1
Qu      61158 E=     -392.2109591936 steps=  580 RMS= 0.84892E-03 Markov E=    -402.5538433     t=   239538.3
Qu      61159 E=     -395.5452993788 steps=  752 RMS= 0.82833E-03 Markov E=    -402.5538433     t=   239541.4
Qu      61160 E=     -396.1318789575 steps=  425 RMS= 0.73783E-03 Markov E=    -402.5538433     t=   239542.7
Qu      61161 E=     -402.5538196457 steps=  372 RMS= 0.91977E-03 Markov E=    -402.5538433     t=   239543.8
Qu      61162 E=     -390.5530422555 steps=  487 RMS= 0.99063E-03 Markov E=    -402.5538196     t=   239545.4
Qu      61163 E=     -402.5538372863 steps=  383 RMS= 0.80570E-03 Markov E=    -402.5538196     t=   239546.6
Qu      61164 E=     -378.6010480416 steps=  679 RMS= 0.92838E-03 Markov E=    -402.5538373     t=   239549.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61165  did not converge
Qu      61165 E=  1007953.1187827920 steps=  172 RMS=  72.976     Markov E=    -402.5538373     t=   239550.2
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      61166 E=     -405.3343584133 steps=  506 RMS= 0.94712E-03 Markov E=    -402.5538373     t=   239552.0
Qu      61167 E=     -405.3343455679 steps=  649 RMS= 0.79865E-03 Markov E=    -405.3343584     t=   239554.5
Qu      61168 E=     -396.6484167854 steps=  526 RMS= 0.80808E-03 Markov E=    -405.3343456     t=   239556.3
Qu      61169 E=     3316.4865862768 steps=  783 RMS= 0.78288E-03 Markov E=    -405.3343456     t=   239559.6
Qu      61170 E=     -373.5723539728 steps=  839 RMS= 0.62653E-03 Markov E=    -405.3343456     t=   239563.0
Qu      61171 E=     -400.2982909323 steps=  630 RMS= 0.93888E-03 Markov E=    -405.3343456     t=   239565.5
Qu      61172 E=     -400.3975591236 steps=  590 RMS= 0.98018E-03 Markov E=    -405.3343456     t=   239567.6
Qu      61173 E=     -403.1463653590 steps=  452 RMS= 0.91867E-03 Markov E=    -405.3343456     t=   239569.1
Qu      61174 E=     -400.0640245235 steps=  434 RMS= 0.90484E-03 Markov E=    -405.3343456     t=   239570.5
Qu      61175 E=     -403.1463502866 steps=  606 RMS= 0.84044E-03 Markov E=    -405.3343456     t=   239572.7
Qu      61176 E=     -395.6563828472 steps=  461 RMS= 0.94992E-03 Markov E=    -403.1463503     t=   239574.2
Qu      61177 E=     -403.6730313943 steps=  978 RMS= 0.88829E-03 Markov E=    -403.1463503     t=   239578.5
Qu      61178 E=     -399.0068855460 steps=  652 RMS= 0.92348E-03 Markov E=    -403.6730314     t=   239581.0
Qu      61179 E=     -391.4915332181 steps=  757 RMS= 0.85640E-03 Markov E=    -403.6730314     t=   239584.2
Qu      61180 E=     -392.5150350299 steps=  516 RMS= 0.98470E-03 Markov E=    -403.6730314     t=   239585.9
Qu      61181 E=     -396.7193389911 steps=  804 RMS= 0.79781E-03 Markov E=    -403.6730314     t=   239589.4
Qu      61182 E=     -402.5729883456 steps=  716 RMS= 0.89440E-03 Markov E=    -403.6730314     t=   239592.2
Qu      61183 E=     -391.7975236682 steps=  500 RMS= 0.95331E-03 Markov E=    -403.6730314     t=   239593.9
Qu      61184 E=     -387.2031815505 steps= 1327 RMS= 0.84890E-03 Markov E=    -403.6730314     t=   239599.7
Qu      61185 E=     -403.1463334296 steps=  484 RMS= 0.86672E-03 Markov E=    -403.6730314     t=   239601.3
Qu      61186 E=     -399.7030478390 steps=  589 RMS= 0.90837E-03 Markov E=    -403.6730314     t=   239603.5
Qu      61187 E=     -404.6136934666 steps=  438 RMS= 0.95528E-03 Markov E=    -403.6730314     t=   239604.9
Qu      61188 E=     -399.6515615998 steps=  797 RMS= 0.81855E-03 Markov E=    -404.6136935     t=   239608.2
Qu      61189 E=     3313.8248542100 steps=  701 RMS= 0.93840E-03 Markov E=    -404.6136935     t=   239611.0
Qu      61190 E=     -384.1856186720 steps=  714 RMS= 0.90820E-03 Markov E=    -404.6136935     t=   239613.7
Qu      61191 E=     -390.4444334388 steps=  790 RMS= 0.78771E-03 Markov E=    -404.6136935     t=   239616.9
Qu      61192 E=     -384.4119379234 steps=  720 RMS= 0.86703E-03 Markov E=    -404.6136935     t=   239619.6
Qu      61193 E=     -372.1098242202 steps=  540 RMS= 0.98208E-03 Markov E=    -404.6136935     t=   239621.5
Qu      61194 E=     -404.6137027452 steps=  351 RMS= 0.69457E-03 Markov E=    -404.6136935     t=   239622.5
Qu      61195 E=     -404.6136985867 steps=  372 RMS= 0.98004E-03 Markov E=    -404.6137027     t=   239623.6
Qu      61196 E=     -405.3531415767 steps=  560 RMS= 0.93488E-03 Markov E=    -404.6136986     t=   239625.7
Qu      61197 E=     -395.4955044080 steps=  512 RMS= 0.94798E-03 Markov E=    -405.3531416     t=   239627.5
Qu      61198 E=     -405.3531639077 steps=  661 RMS= 0.40788E-03 Markov E=    -405.3531416     t=   239630.1
Qu      61199 E=     -392.2566877881 steps=  527 RMS= 0.94638E-03 Markov E=    -405.3531639     t=   239631.9
Qu      61200 E=     -396.9070324414 steps=  614 RMS= 0.99463E-03 Markov E=    -405.3531639     t=   239634.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      61201 E=     -405.4421277201 steps=  516 RMS= 0.95361E-03 Markov E=    -405.3531639     t=   239636.1
Qu      61202 E=     -405.4421258932 steps=  503 RMS= 0.85074E-03 Markov E=    -405.4421277     t=   239637.8
Qu      61203 E=     -391.6664988671 steps=  602 RMS= 0.99930E-03 Markov E=    -405.4421259     t=   239640.0
Qu      61204 E=     -390.8169194512 steps=  521 RMS= 0.66789E-03 Markov E=    -405.4421259     t=   239641.8
Qu      61205 E=     -405.3529262438 steps=  489 RMS= 0.91050E-03 Markov E=    -405.4421259     t=   239643.4
Qu      61206 E=     -405.3529356027 steps=  457 RMS= 0.94651E-03 Markov E=    -405.3529262     t=   239644.9
Qu      61207 E=     -405.3531161068 steps=  399 RMS= 0.84972E-03 Markov E=    -405.3529356     t=   239646.1
Qu      61208 E=     -376.7656987583 steps=  741 RMS= 0.74683E-03 Markov E=    -405.3531161     t=   239649.0
Qu      61209 E=     -395.6103815210 steps=  770 RMS= 0.96243E-03 Markov E=    -405.3531161     t=   239652.2
Qu      61210 E=     -404.0495276853 steps=  460 RMS= 0.92858E-03 Markov E=    -405.3531161     t=   239653.7
Qu      61211 E=     -393.7953010543 steps=  436 RMS= 0.92716E-03 Markov E=    -405.3531161     t=   239655.0
Qu      61212 E=     -403.6397623619 steps=  739 RMS= 0.95187E-03 Markov E=    -405.3531161     t=   239658.0
Qu      61213 E=     -405.0860404042 steps=  898 RMS= 0.97160E-03 Markov E=    -405.3531161     t=   239661.8
Qu      61214 E=     -398.3120343880 steps=  496 RMS= 0.75528E-03 Markov E=    -405.0860404     t=   239663.6
Qu      61215 E=     -405.0731684314 steps=  360 RMS= 0.98797E-03 Markov E=    -405.0860404     t=   239664.6
Qu      61216 E=     -405.0806143787 steps=  834 RMS= 0.99402E-03 Markov E=    -405.0731684     t=   239668.1
Qu      61217 E=     -398.5337726256 steps=  450 RMS= 0.86144E-03 Markov E=    -405.0806144     t=   239669.6
Qu      61218 E=     -405.0731611538 steps=  502 RMS= 0.96627E-03 Markov E=    -405.0806144     t=   239671.3
Qu      61219 E=     -405.0731728769 steps=  516 RMS= 0.91326E-03 Markov E=    -405.0731612     t=   239673.1
Qu      61220 E=     -397.9072193700 steps=  706 RMS= 0.92323E-03 Markov E=    -405.0731729     t=   239675.9
Qu      61221 E=     -403.0238351855 steps=  858 RMS= 0.69262E-03 Markov E=    -405.0731729     t=   239679.6
Qu      61222 E=     -391.2350542379 steps=  363 RMS= 0.99883E-03 Markov E=    -405.0731729     t=   239680.7
Qu      61223 E=     -404.2222572297 steps=  683 RMS= 0.89805E-03 Markov E=    -405.0731729     t=   239683.3
Qu      61224 E=     -403.4793318878 steps=  630 RMS= 0.96771E-03 Markov E=    -404.2222572     t=   239685.6
Qu      61225 E=     -403.9776271239 steps=  620 RMS= 0.81326E-03 Markov E=    -403.4793319     t=   239688.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61226  did not converge
Qu      61226 E=  1752602.4418226890 steps= 5921 RMS= 0.31619E-01 Markov E=    -403.9776271     t=   239720.3
Qu      61227 E=     -394.8487540376 steps=  851 RMS= 0.63913E-03 Markov E=    -403.9776271     t=   239723.8
Qu      61228 E=     -401.8894931921 steps=  599 RMS= 0.96016E-03 Markov E=    -403.9776271     t=   239726.1
Qu      61229 E=     -397.2380748824 steps=  643 RMS= 0.87318E-03 Markov E=    -401.8894932     t=   239728.6
Qu      61230 E=     -388.8025363136 steps=  552 RMS= 0.91316E-03 Markov E=    -401.8894932     t=   239730.5
Qu      61231 E=     -394.7977964247 steps=  540 RMS= 0.71935E-03 Markov E=    -401.8894932     t=   239732.5
Qu      61232 E=     -403.9772487428 steps=  488 RMS= 0.99835E-03 Markov E=    -401.8894932     t=   239734.1
Qu      61233 E=     -405.4421411022 steps=  574 RMS= 0.93851E-03 Markov E=    -403.9772487     t=   239736.2
Qu      61234 E=     -398.8160620495 steps=  931 RMS= 0.86799E-03 Markov E=    -405.4421411     t=   239740.3
Qu      61235 E=     -389.3631676066 steps=  738 RMS= 0.91419E-03 Markov E=    -405.4421411     t=   239743.3
Qu      61236 E=     -395.7833936594 steps=  497 RMS= 0.98458E-03 Markov E=    -405.4421411     t=   239745.0
Qu      61237 E=     -403.9772258620 steps=  452 RMS= 0.96956E-03 Markov E=    -405.4421411     t=   239746.4
Qu      61238 E=     -405.4421439719 steps=  549 RMS= 0.91450E-03 Markov E=    -405.4421411     t=   239748.4
Qu      61239 E=     -405.4421354879 steps=  395 RMS= 0.99154E-03 Markov E=    -405.4421440     t=   239749.6
Qu      61240 E=     -405.4421319569 steps=  480 RMS= 0.97794E-03 Markov E=    -405.4421355     t=   239751.2
Qu      61241 E=     -390.8169350423 steps=  578 RMS= 0.76183E-03 Markov E=    -405.4421320     t=   239753.3
Qu      61242 E=     -405.4420778987 steps=  374 RMS= 0.99395E-03 Markov E=    -405.4421320     t=   239754.4
Qu      61243 E=     -402.7424761169 steps=  738 RMS= 0.84183E-03 Markov E=    -405.4420779     t=   239757.4
Qu      61244 E=     -395.3061586898 steps=  455 RMS= 0.95842E-03 Markov E=    -405.4420779     t=   239758.9
Qu      61245 E=     -395.8144582919 steps=  605 RMS= 0.98343E-03 Markov E=    -405.4420779     t=   239761.2
Qu      61246 E=     -398.5001566619 steps=  448 RMS= 0.86513E-03 Markov E=    -405.4420779     t=   239762.6
Qu      61247 E=     -389.4003916443 steps=  569 RMS= 0.92815E-03 Markov E=    -405.4420779     t=   239764.6
Qu      61248 E=     -405.4421954632 steps=  412 RMS= 0.78064E-03 Markov E=    -405.4420779     t=   239765.9
Qu      61249 E=     -396.0423111147 steps=  494 RMS= 0.89947E-03 Markov E=    -405.4421955     t=   239767.6
Qu      61250 E=     -403.6716044603 steps=  595 RMS= 0.78182E-03 Markov E=    -405.4421955     t=   239769.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      61251 E=     -400.2613444938 steps=  549 RMS= 0.95803E-03 Markov E=    -405.4421955     t=   239771.7
Qu      61252 E=     -403.4788943944 steps=  662 RMS= 0.88393E-03 Markov E=    -405.4421955     t=   239774.3
Qu      61253 E=     -403.4789202712 steps=  487 RMS= 0.84796E-03 Markov E=    -403.4788944     t=   239775.9
Qu      61254 E=     -403.4788762615 steps=  426 RMS= 0.73513E-03 Markov E=    -403.4789203     t=   239777.3
Qu      61255 E=     -395.2047426261 steps=  389 RMS= 0.75852E-03 Markov E=    -403.4788763     t=   239778.4
Qu      61256 E=     -400.9998433739 steps=  408 RMS= 0.78612E-03 Markov E=    -403.4788763     t=   239779.7
Qu      61257 E=     -399.0006036048 steps=  601 RMS= 0.93340E-03 Markov E=    -403.4788763     t=   239781.9
Qu      61258 E=     -397.0164256176 steps=  711 RMS= 0.94759E-03 Markov E=    -403.4788763     t=   239784.7
Qu      61259 E=     -402.7163630332 steps=  447 RMS= 0.77662E-03 Markov E=    -403.4788763     t=   239786.2
Qu      61260 E=     -406.8415825513 steps=  753 RMS= 0.97403E-03 Markov E=    -403.4788763     t=   239789.3
Qu      61261 E=     -391.8981234173 steps=  335 RMS= 0.95241E-03 Markov E=    -406.8415826     t=   239790.2
Qu      61262 E=     -402.7163648215 steps=  554 RMS= 0.93661E-03 Markov E=    -406.8415826     t=   239792.2
Qu      61263 E=     -395.5431258303 steps= 1082 RMS= 0.79010E-03 Markov E=    -406.8415826     t=   239797.0
Qu      61264 E=     -405.0731714217 steps=  563 RMS= 0.98412E-03 Markov E=    -406.8415826     t=   239799.0
Qu      61265 E=     -390.0632343638 steps=  430 RMS= 0.97306E-03 Markov E=    -406.8415826     t=   239800.3
Qu      61266 E=     -389.4644077489 steps=  691 RMS= 0.77393E-03 Markov E=    -406.8415826     t=   239803.1
Qu      61267 E=     -398.8960130312 steps=  555 RMS= 0.92587E-03 Markov E=    -406.8415826     t=   239805.1
Qu      61268 E=     -396.6201221241 steps=  585 RMS= 0.96537E-03 Markov E=    -406.8415826     t=   239807.2
Qu      61269 E=     -388.8228196915 steps=  823 RMS= 0.90403E-03 Markov E=    -406.8415826     t=   239810.6
Qu      61270 E=     -386.1620790080 steps=  643 RMS= 0.91317E-03 Markov E=    -406.8415826     t=   239813.1
Qu      61271 E=     -395.2365726608 steps=  396 RMS= 0.95322E-03 Markov E=    -406.8415826     t=   239814.3
Qu      61272 E=     -403.1171531216 steps=  613 RMS= 0.85466E-03 Markov E=    -406.8415826     t=   239816.6
Qu      61273 E=     -394.7159807333 steps=  909 RMS= 0.87015E-03 Markov E=    -406.8415826     t=   239820.5
Qu      61274 E=     -405.8228880912 steps=  543 RMS= 0.81821E-03 Markov E=    -406.8415826     t=   239822.5
Qu      61275 E=     -401.9047647989 steps=  683 RMS= 0.82619E-03 Markov E=    -406.8415826     t=   239825.2
Qu      61276 E=     -404.0052486742 steps=  708 RMS= 0.88965E-03 Markov E=    -401.9047648     t=   239827.9
Qu      61277 E=     -393.8994801554 steps=  473 RMS= 0.87930E-03 Markov E=    -404.0052487     t=   239829.5
Qu      61278 E=     -388.1541920116 steps=  535 RMS= 0.89225E-03 Markov E=    -404.0052487     t=   239831.3
Qu      61279 E=     -405.0282385883 steps=  445 RMS= 0.99042E-03 Markov E=    -404.0052487     t=   239832.7
Qu      61280 E=     -391.9865828924 steps=  339 RMS= 0.99069E-03 Markov E=    -405.0282386     t=   239833.7
Qu      61281 E=     -405.0731677997 steps=  453 RMS= 0.94509E-03 Markov E=    -405.0282386     t=   239835.2
Qu      61282 E=     -403.1541011965 steps=  406 RMS= 0.80873E-03 Markov E=    -405.0731678     t=   239836.4
Qu      61283 E=     -401.1359828055 steps=  543 RMS= 0.90731E-03 Markov E=    -403.1541012     t=   239838.4
Qu      61284 E=     -386.8577776818 steps=  621 RMS= 0.96293E-03 Markov E=    -401.1359828     t=   239840.7
Qu      61285 E=     -395.5577850395 steps= 1036 RMS= 0.87080E-03 Markov E=    -401.1359828     t=   239845.1
Qu      61286 E=     -403.9774983721 steps=  472 RMS= 0.88863E-03 Markov E=    -401.1359828     t=   239846.7
Qu      61287 E=     -373.0949104034 steps=  749 RMS= 0.95233E-03 Markov E=    -403.9774984     t=   239849.7
Qu      61288 E=     -403.9772567797 steps=  386 RMS= 0.75132E-03 Markov E=    -403.9774984     t=   239850.9
Qu      61289 E=     -403.4789282145 steps=  392 RMS= 0.92301E-03 Markov E=    -403.9772568     t=   239852.0
Qu      61290 E=     -398.6226562302 steps=  767 RMS= 0.99129E-03 Markov E=    -403.4789282     t=   239855.2
Qu      61291 E=     -403.4789415782 steps=  558 RMS= 0.85917E-03 Markov E=    -403.4789282     t=   239857.2
Qu      61292 E=     -403.4789325798 steps=  373 RMS= 0.88172E-03 Markov E=    -403.4789416     t=   239858.3
Qu      61293 E=     -403.6207773846 steps=  386 RMS= 0.82655E-03 Markov E=    -403.4789326     t=   239859.5
Qu      61294 E=     -379.7020142904 steps= 1172 RMS= 0.69046E-03 Markov E=    -403.6207774     t=   239864.7
Qu      61295 E=     -394.0753820750 steps=  842 RMS= 0.98250E-03 Markov E=    -403.6207774     t=   239868.1
Qu      61296 E=     -394.8579325091 steps=  574 RMS= 0.97071E-03 Markov E=    -403.6207774     t=   239870.2
Qu      61297 E=     -389.9377249138 steps=  509 RMS= 0.94538E-03 Markov E=    -403.6207774     t=   239871.9
Qu      61298 E=     -392.4427060216 steps=  665 RMS= 0.82788E-03 Markov E=    -403.6207774     t=   239874.5
Qu      61299 E=     -396.6503060651 steps=  604 RMS= 0.99992E-03 Markov E=    -403.6207774     t=   239876.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61300  did not converge
Qu      61300 E=   415140.7557364901 steps= 6737 RMS= 0.78672E-02 Markov E=    -403.6207774     t=   239913.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      61301 E=     -403.6207827543 steps=  434 RMS= 0.91341E-03 Markov E=    -403.6207774     t=   239914.4
Qu      61302 E=     -403.6207865585 steps=  541 RMS= 0.85885E-03 Markov E=    -403.6207828     t=   239916.3
Qu      61303 E=     -393.8919193722 steps=  781 RMS= 0.72656E-03 Markov E=    -403.6207866     t=   239919.6
Qu      61304 E=     -401.6452184253 steps=  722 RMS= 0.75578E-03 Markov E=    -403.6207866     t=   239922.5
Qu      61305 E=     -403.6207856648 steps=  437 RMS= 0.93566E-03 Markov E=    -403.6207866     t=   239923.8
Qu      61306 E=     -403.6207857223 steps=  389 RMS= 0.93485E-03 Markov E=    -403.6207857     t=   239925.0
Qu      61307 E=     -403.6207747554 steps=  352 RMS= 0.95068E-03 Markov E=    -403.6207857     t=   239926.0
Qu      61308 E=     3313.8819852629 steps=  631 RMS= 0.89379E-03 Markov E=    -403.6207748     t=   239928.4
Qu      61309 E=     -400.5588868735 steps=  521 RMS= 0.98150E-03 Markov E=    -403.6207748     t=   239930.2
Qu      61310 E=     -383.6292082323 steps=  691 RMS= 0.72120E-03 Markov E=    -400.5588869     t=   239932.9
Qu      61311 E=     -396.2744167557 steps=  553 RMS= 0.96261E-03 Markov E=    -400.5588869     t=   239934.9
Qu      61312 E=     -385.4661570829 steps=  551 RMS= 0.73686E-03 Markov E=    -400.5588869     t=   239936.8
Qu      61313 E=     -392.1463467960 steps=  435 RMS= 0.94332E-03 Markov E=    -400.5588869     t=   239938.2
Qu      61314 E=     -404.7509185361 steps=  470 RMS= 0.98042E-03 Markov E=    -400.5588869     t=   239939.7
Qu      61315 E=     -400.0311817548 steps=  653 RMS= 0.88415E-03 Markov E=    -404.7509185     t=   239942.2
Qu      61316 E=     -395.9163217248 steps=  924 RMS= 0.78589E-03 Markov E=    -400.0311818     t=   239946.1
Qu      61317 E=     -387.9121131582 steps=  772 RMS= 0.99490E-03 Markov E=    -400.0311818     t=   239949.1
Qu      61318 E=     -399.9097158239 steps=  753 RMS= 0.98608E-03 Markov E=    -400.0311818     t=   239952.1
Qu      61319 E=     -391.3364667671 steps=  676 RMS= 0.98121E-03 Markov E=    -399.9097158     t=   239954.6
Qu      61320 E=     -397.0204724039 steps=  528 RMS= 0.91908E-03 Markov E=    -399.9097158     t=   239956.5
Qu      61321 E=     -389.3702911426 steps=  690 RMS= 0.71309E-03 Markov E=    -399.9097158     t=   239959.1
Qu      61322 E=     -399.1251038158 steps=  414 RMS= 0.92237E-03 Markov E=    -399.9097158     t=   239960.4
Qu      61323 E=     -395.1309228320 steps=  805 RMS= 0.89599E-03 Markov E=    -399.1251038     t=   239963.6
Qu      61324 E=     -401.0064392757 steps=  435 RMS= 0.91429E-03 Markov E=    -399.1251038     t=   239965.0
Qu      61325 E=     -401.0064379880 steps=  323 RMS= 0.78533E-03 Markov E=    -401.0064393     t=   239965.8
Qu      61326 E=     -396.4429533733 steps=  411 RMS= 0.90947E-03 Markov E=    -401.0064380     t=   239967.1
Qu      61327 E=     -395.4002907414 steps=  465 RMS= 0.83515E-03 Markov E=    -401.0064380     t=   239968.6
Qu      61328 E=     -400.7635239168 steps=  651 RMS= 0.83116E-03 Markov E=    -401.0064380     t=   239971.1
Qu      61329 E=     -398.3795796276 steps=  406 RMS= 0.80329E-03 Markov E=    -400.7635239     t=   239972.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61330  did not converge
Qu      61330 E=   403087.9739361499 steps= 9616 RMS= 0.10295E-01 Markov E=    -398.3795796     t=   240022.8
Qu      61331 E=     -400.9411792677 steps=  447 RMS= 0.72513E-03 Markov E=    -398.3795796     t=   240024.2
Qu      61332 E=     -372.3658521347 steps=  804 RMS= 0.90033E-03 Markov E=    -400.9411793     t=   240027.3
Qu      61333 E=     -400.9411743722 steps=  422 RMS= 0.96958E-03 Markov E=    -400.9411793     t=   240028.6
Qu      61334 E=     -385.8879051835 steps=  783 RMS= 0.97349E-03 Markov E=    -400.9411744     t=   240031.9
Qu      61335 E=     -375.5953948176 steps=  676 RMS= 0.98890E-03 Markov E=    -400.9411744     t=   240034.5
Qu      61336 E=     -403.3137880750 steps=  565 RMS= 0.97505E-03 Markov E=    -400.9411744     t=   240036.6
Qu      61337 E=     -392.2293367279 steps=  876 RMS= 0.93733E-03 Markov E=    -403.3137881     t=   240040.3
WARNING - Quench   61338  did not converge
Qu      61338 E=   604684.6200480714 steps=10000 RMS= 0.14824E-01 Markov E=    -403.3137881     t=   240096.0
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu      61339 E=     -403.3138131595 steps=  442 RMS= 0.67750E-03 Markov E=    -403.3137881     t=   240097.4
Qu      61340 E=     -403.3138187125 steps=  420 RMS= 0.77969E-03 Markov E=    -403.3138132     t=   240098.7
Qu      61341 E=     -396.8132357641 steps=  722 RMS= 0.92570E-03 Markov E=    -403.3138187     t=   240101.5
Qu      61342 E=     -385.1102619886 steps=  609 RMS= 0.89483E-03 Markov E=    -403.3138187     t=   240103.8
Qu      61343 E=     -403.3140077583 steps=  462 RMS= 0.74796E-03 Markov E=    -403.3138187     t=   240105.3
Qu      61344 E=     -385.7131371348 steps=  781 RMS= 0.79203E-03 Markov E=    -403.3140078     t=   240108.3
Qu      61345 E=     -403.1682933101 steps= 1022 RMS= 0.50841E-03 Markov E=    -403.3140078     t=   240112.7
Qu      61346 E=     -391.2402947652 steps=  838 RMS= 0.72959E-03 Markov E=    -403.1682933     t=   240116.2
Qu      61347 E=     -405.0958308245 steps=  647 RMS= 0.88695E-03 Markov E=    -403.1682933     t=   240118.7
WARNING - Quench   61348  did not converge
Qu      61348 E=   401486.1446671311 steps=10000 RMS= 0.40616     Markov E=    -405.0958308     t=   240173.0
Qu      61349 E=     -404.9468926349 steps=  686 RMS= 0.99187E-03 Markov E=    -405.0958308     t=   240175.7
WARNING - Quench   61350  did not converge
Qu      61350 E=   969875.7114693880 steps=10000 RMS= 0.44563     Markov E=    -404.9468926     t=   240230.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      61351 E=     -405.0855387309 steps=  430 RMS= 0.78013E-03 Markov E=    -404.9468926     t=   240231.7
Qu      61352 E=     -388.2857927512 steps=  911 RMS= 0.63690E-03 Markov E=    -405.0855387     t=   240235.5
Qu      61353 E=     -397.4121122632 steps=  544 RMS= 0.69619E-03 Markov E=    -405.0855387     t=   240237.4
Qu      61354 E=     -393.9394276988 steps=  832 RMS= 0.89535E-03 Markov E=    -405.0855387     t=   240240.9
Qu      61355 E=     -405.0855490953 steps=  518 RMS= 0.92349E-03 Markov E=    -405.0855387     t=   240242.7
Qu      61356 E=     -405.0855383709 steps=  427 RMS= 0.92010E-03 Markov E=    -405.0855491     t=   240244.0
Qu      61357 E=     -372.8992431975 steps=  986 RMS= 0.82442E-03 Markov E=    -405.0855384     t=   240248.4
Qu      61358 E=     -402.7547478136 steps=  388 RMS= 0.97933E-03 Markov E=    -405.0855384     t=   240249.5
Qu      61359 E=     -402.6860980216 steps=  803 RMS= 0.59990E-03 Markov E=    -405.0855384     t=   240252.9
Qu      61360 E=     -399.1777781439 steps=  492 RMS= 0.85591E-03 Markov E=    -402.6860980     t=   240254.6
Qu      61361 E=     -404.1241652331 steps=  666 RMS= 0.93611E-03 Markov E=    -402.6860980     t=   240257.2
Qu      61362 E=     -402.6861125679 steps=  571 RMS= 0.92916E-03 Markov E=    -404.1241652     t=   240259.3
Qu      61363 E=     -402.6861044057 steps=  441 RMS= 0.70988E-03 Markov E=    -404.1241652     t=   240260.7
Qu      61364 E=     -380.7399017664 steps= 1025 RMS= 0.67423E-03 Markov E=    -404.1241652     t=   240265.3
WARNING - Quench   61365  did not converge
Qu      61365 E=  1802908.9347706520 steps=10000 RMS= 0.89024     Markov E=    -404.1241652     t=   240319.9
Qu      61366 E=     -404.1241657207 steps=  460 RMS= 0.67118E-03 Markov E=    -404.1241652     t=   240321.4
Qu      61367 E=     -404.1241335398 steps=  496 RMS= 0.93246E-03 Markov E=    -404.1241657     t=   240323.0
Qu      61368 E=     -404.1241516346 steps=  432 RMS= 0.95633E-03 Markov E=    -404.1241335     t=   240324.4
Qu      61369 E=     -404.1241417082 steps=  488 RMS= 0.98019E-03 Markov E=    -404.1241516     t=   240326.0
Qu      61370 E=     -394.0584894118 steps=  778 RMS= 0.84573E-03 Markov E=    -404.1241417     t=   240329.2
Qu      61371 E=     -382.1743152421 steps=  641 RMS= 0.93529E-03 Markov E=    -404.1241417     t=   240331.6
Qu      61372 E=     -401.8329424076 steps=  517 RMS= 0.90199E-03 Markov E=    -404.1241417     t=   240333.4
Qu      61373 E=     -379.3647008118 steps= 1287 RMS= 0.76411E-03 Markov E=    -404.1241417     t=   240339.4
Qu      61374 E=     -377.4558650713 steps=  768 RMS= 0.80314E-03 Markov E=    -404.1241417     t=   240342.6
Qu      61375 E=     -372.2183275691 steps=  499 RMS= 0.86140E-03 Markov E=    -404.1241417     t=   240344.3
Qu      61376 E=     -400.6799849303 steps=  646 RMS= 0.87825E-03 Markov E=    -404.1241417     t=   240346.8
Qu      61377 E=     -396.9679619163 steps=  953 RMS= 0.89732E-03 Markov E=    -404.1241417     t=   240350.9
Qu      61378 E=     -404.1241568485 steps=  492 RMS= 0.98731E-03 Markov E=    -404.1241417     t=   240352.6
Qu      61379 E=     -404.1241434728 steps=  588 RMS= 0.89486E-03 Markov E=    -404.1241568     t=   240354.7
Qu      61380 E=     -404.1241315561 steps=  384 RMS= 0.95197E-03 Markov E=    -404.1241435     t=   240355.9
Qu      61381 E=     -399.7528663820 steps=  770 RMS= 0.53350E-03 Markov E=    -404.1241316     t=   240359.1
Qu      61382 E=     -401.1828168251 steps=  564 RMS= 0.93672E-03 Markov E=    -404.1241316     t=   240361.1
Qu      61383 E=     -381.6745540106 steps=  982 RMS= 0.93706E-03 Markov E=    -404.1241316     t=   240365.2
Qu      61384 E=     -404.1241186692 steps=  467 RMS= 0.87352E-03 Markov E=    -404.1241316     t=   240366.7
Qu      61385 E=     -392.4533092371 steps=  395 RMS= 0.97317E-03 Markov E=    -404.1241187     t=   240367.8
Qu      61386 E=     -380.0354166657 steps=  625 RMS= 0.68766E-03 Markov E=    -404.1241187     t=   240370.2
Qu      61387 E=     -392.5934750553 steps=  672 RMS= 0.95694E-03 Markov E=    -404.1241187     t=   240372.7
Qu      61388 E=     -404.1241422516 steps=  374 RMS= 0.98606E-03 Markov E=    -404.1241187     t=   240373.8
Qu      61389 E=     -404.1241604792 steps=  649 RMS= 0.70298E-03 Markov E=    -404.1241423     t=   240376.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61390  did not converge
Qu      61390 E=  2878731.8927491480 steps= 8009 RMS= 0.10739     Markov E=    -404.1241605     t=   240420.0
Qu      61391 E=     -375.5302258653 steps=  586 RMS= 0.98293E-03 Markov E=    -404.1241605     t=   240422.0
Qu      61392 E=     -404.1241571577 steps=  497 RMS= 0.93383E-03 Markov E=    -404.1241605     t=   240423.7
Qu      61393 E=     -404.1241504322 steps=  632 RMS= 0.86542E-03 Markov E=    -404.1241572     t=   240426.1
Qu      61394 E=     -391.5301707011 steps=  451 RMS= 0.98384E-03 Markov E=    -404.1241504     t=   240427.5
Qu      61395 E=     -400.0872007353 steps=  594 RMS= 0.98285E-03 Markov E=    -404.1241504     t=   240429.7
Qu      61396 E=     -400.0871846794 steps=  496 RMS= 0.83107E-03 Markov E=    -404.1241504     t=   240431.4
Qu      61397 E=     -403.3792678651 steps=  355 RMS= 0.98310E-03 Markov E=    -404.1241504     t=   240432.4
Qu      61398 E=     -387.3101446129 steps=  601 RMS= 0.97889E-03 Markov E=    -404.1241504     t=   240434.6
WARNING - Quench   61399  did not converge
Qu      61399 E=   921275.6522056046 steps=10000 RMS=  6.5139     Markov E=    -404.1241504     t=   240488.7
Qu      61400 E=     -371.8165802591 steps=  572 RMS= 0.96642E-03 Markov E=    -404.1241504     t=   240490.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      61401 E=     -404.1241513214 steps=  460 RMS= 0.89537E-03 Markov E=    -404.1241504     t=   240492.3
Qu      61402 E=     -404.1241536810 steps=  505 RMS= 0.87529E-03 Markov E=    -404.1241513     t=   240494.1
Qu      61403 E=     -405.6575707658 steps=  544 RMS= 0.86296E-03 Markov E=    -404.1241537     t=   240496.0
Qu      61404 E=     -405.6575712828 steps=  416 RMS= 0.80576E-03 Markov E=    -405.6575708     t=   240497.3
Qu      61405 E=     -401.3608270656 steps=  512 RMS= 0.96727E-03 Markov E=    -405.6575713     t=   240499.1
Qu      61406 E=     -405.6575814437 steps=  460 RMS= 0.91794E-03 Markov E=    -405.6575713     t=   240500.6
Qu      61407 E=     -405.6575817663 steps=  481 RMS= 0.86890E-03 Markov E=    -405.6575814     t=   240502.2
Qu      61408 E=     -404.9545044405 steps=  403 RMS= 0.96316E-03 Markov E=    -405.6575818     t=   240503.4
Qu      61409 E=     -386.2353689850 steps=  886 RMS= 0.84785E-03 Markov E=    -404.9545044     t=   240507.1
Qu      61410 E=     -390.2705252140 steps=  635 RMS= 0.83148E-03 Markov E=    -404.9545044     t=   240509.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61411  did not converge
Qu      61411 E=     -383.8898645151 steps=  991 RMS= 0.31493E-02 Markov E=    -404.9545044     t=   240513.7
Qu      61412 E=     -394.4631565882 steps=  821 RMS= 0.83607E-03 Markov E=    -404.9545044     t=   240516.9
Qu      61413 E=     -398.4067194169 steps=  638 RMS= 0.90184E-03 Markov E=    -404.9545044     t=   240519.4
Qu      61414 E=     -405.6575802408 steps=  466 RMS= 0.74318E-03 Markov E=    -404.9545044     t=   240520.9
Qu      61415 E=     -404.2087033289 steps=  501 RMS= 0.98346E-03 Markov E=    -405.6575802     t=   240522.5
Qu      61416 E=     -399.6093529921 steps=  568 RMS= 0.91316E-03 Markov E=    -404.2087033     t=   240524.6
WARNING - Quench   61417  did not converge
Qu      61417 E=   921246.6303557232 steps=10000 RMS=  1.9683     Markov E=    -404.2087033     t=   240579.5
Qu      61418 E=     -405.6575784662 steps=  441 RMS= 0.90423E-03 Markov E=    -404.2087033     t=   240580.9
Qu      61419 E=     -392.5241169554 steps=  432 RMS= 0.97027E-03 Markov E=    -405.6575785     t=   240582.2
Qu      61420 E=     -390.9149608155 steps=  654 RMS= 0.80782E-03 Markov E=    -405.6575785     t=   240584.7
Qu      61421 E=     -405.6593275750 steps=  552 RMS= 0.95344E-03 Markov E=    -405.6575785     t=   240586.6
Qu      61422 E=     -397.1765294244 steps=  628 RMS= 0.93895E-03 Markov E=    -405.6593276     t=   240589.0
Qu      61423 E=     -398.4064959751 steps=  762 RMS= 0.93556E-03 Markov E=    -405.6593276     t=   240592.1
Qu      61424 E=     -393.4229451512 steps=  617 RMS= 0.97073E-03 Markov E=    -405.6593276     t=   240594.4
Qu      61425 E=     -396.2245318739 steps=  795 RMS= 0.97764E-03 Markov E=    -405.6593276     t=   240597.6
Qu      61426 E=     -375.0121352262 steps=  704 RMS= 0.84201E-03 Markov E=    -405.6593276     t=   240600.4
Qu      61427 E=     -404.2086967216 steps=  401 RMS= 0.87872E-03 Markov E=    -405.6593276     t=   240601.6
Qu      61428 E=     -384.5907200273 steps=  634 RMS= 0.84495E-03 Markov E=    -404.2086967     t=   240604.1
Qu      61429 E=     -385.0566036610 steps=  571 RMS= 0.96236E-03 Markov E=    -404.2086967     t=   240606.1
Qu      61430 E=     -404.2087171257 steps=  404 RMS= 0.95668E-03 Markov E=    -404.2086967     t=   240607.3
Qu      61431 E=     -389.0933802150 steps=  663 RMS= 0.90816E-03 Markov E=    -404.2087171     t=   240609.8
Qu      61432 E=     -400.1595885454 steps=  636 RMS= 0.75598E-03 Markov E=    -404.2087171     t=   240612.3
Qu      61433 E=     -390.1213602973 steps=  813 RMS= 0.84494E-03 Markov E=    -404.2087171     t=   240615.5
Qu      61434 E=     -405.6575753032 steps=  530 RMS= 0.78198E-03 Markov E=    -404.2087171     t=   240617.4
Qu      61435 E=     -404.2087170995 steps=  516 RMS= 0.93180E-03 Markov E=    -405.6575753     t=   240619.2
Qu      61436 E=     -398.4067716885 steps=  525 RMS= 0.96695E-03 Markov E=    -405.6575753     t=   240621.0
Qu      61437 E=     -404.6541576170 steps=  563 RMS= 0.87586E-03 Markov E=    -405.6575753     t=   240623.0
Qu      61438 E=     -388.1995554537 steps=  800 RMS= 0.69314E-03 Markov E=    -405.6575753     t=   240626.3
Qu      61439 E=     -392.1881248203 steps=  504 RMS= 0.69562E-03 Markov E=    -405.6575753     t=   240628.1
Qu      61440 E=     -404.2087063737 steps=  386 RMS= 0.88109E-03 Markov E=    -405.6575753     t=   240629.2
Qu      61441 E=     -398.6032156168 steps=  928 RMS= 0.87333E-03 Markov E=    -405.6575753     t=   240633.2
Qu      61442 E=     -405.6575676313 steps=  416 RMS= 0.89564E-03 Markov E=    -405.6575753     t=   240634.5
Qu      61443 E=     -402.0475839766 steps=  506 RMS= 0.99162E-03 Markov E=    -405.6575676     t=   240636.2
Qu      61444 E=     -405.6575839995 steps=  417 RMS= 0.64544E-03 Markov E=    -405.6575676     t=   240637.5
Qu      61445 E=     -398.4119679860 steps=  612 RMS= 0.72471E-03 Markov E=    -405.6575840     t=   240639.8
Qu      61446 E=     -397.1765014742 steps=  577 RMS= 0.87985E-03 Markov E=    -405.6575840     t=   240641.9
Qu      61447 E=     -396.1583142557 steps=  890 RMS= 0.52728E-03 Markov E=    -405.6575840     t=   240645.7
Qu      61448 E=     -405.6575741788 steps=  517 RMS= 0.68513E-03 Markov E=    -405.6575840     t=   240647.5
Qu      61449 E=     -398.4099503878 steps=  697 RMS= 0.92219E-03 Markov E=    -405.6575742     t=   240650.2
Qu      61450 E=     -386.9177934425 steps=  678 RMS= 0.93809E-03 Markov E=    -405.6575742     t=   240652.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      61451 E=     -403.2374747937 steps=  438 RMS= 0.94471E-03 Markov E=    -405.6575742     t=   240654.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61452  did not converge
Qu      61452 E=   407236.2472064077 steps= 9727 RMS= 0.56729E-02 Markov E=    -405.6575742     t=   240706.6
Qu      61453 E=     -405.6575650980 steps=  817 RMS= 0.96015E-03 Markov E=    -405.6575742     t=   240710.0
Qu      61454 E=     -390.6811875402 steps=  492 RMS= 0.71636E-03 Markov E=    -405.6575651     t=   240711.6
Qu      61455 E=     2119.9507418594 steps=  921 RMS= 0.73721E-03 Markov E=    -405.6575651     t=   240715.5
Qu      61456 E=     -404.1241563882 steps=  435 RMS= 0.87268E-03 Markov E=    -405.6575651     t=   240716.9
Qu      61457 E=     -379.4601927437 steps=  864 RMS= 0.92144E-03 Markov E=    -404.1241564     t=   240720.6
Qu      61458 E=     -388.1173784685 steps= 1088 RMS= 0.71927E-03 Markov E=    -404.1241564     t=   240725.3
Qu      61459 E=     -361.5053205640 steps= 1275 RMS= 0.82224E-03 Markov E=    -404.1241564     t=   240731.0
Qu      61460 E=     -369.6131220000 steps=  723 RMS= 0.90628E-03 Markov E=    -404.1241564     t=   240733.9
Qu      61461 E=     -400.5912957663 steps=  452 RMS= 0.69634E-03 Markov E=    -404.1241564     t=   240735.4
Qu      61462 E=     -389.9200629182 steps= 1139 RMS= 0.61642E-03 Markov E=    -404.1241564     t=   240740.6
Qu      61463 E=     -405.6575745260 steps=  399 RMS= 0.94718E-03 Markov E=    -404.1241564     t=   240741.8
Qu      61464 E=     -398.8743086950 steps=  534 RMS= 0.92680E-03 Markov E=    -405.6575745     t=   240743.6
Qu      61465 E=     -405.6575467627 steps=  373 RMS= 0.90535E-03 Markov E=    -405.6575745     t=   240744.7
Qu      61466 E=     -405.6575792898 steps=  579 RMS= 0.78067E-03 Markov E=    -405.6575468     t=   240746.8
Qu      61467 E=     -402.6860952234 steps=  452 RMS= 0.86284E-03 Markov E=    -405.6575793     t=   240748.3
Qu      61468 E=     -405.6575765935 steps=  482 RMS= 0.90788E-03 Markov E=    -405.6575793     t=   240749.9
Qu      61469 E=     3328.3086372131 steps= 1384 RMS= 0.71256E-03 Markov E=    -405.6575766     t=   240756.2
Qu      61470 E=     -393.6743497237 steps=  843 RMS= 0.77882E-03 Markov E=    -405.6575766     t=   240759.6
Qu      61471 E=     -400.8907925914 steps=  653 RMS= 0.75727E-03 Markov E=    -405.6575766     t=   240762.1
Qu      61472 E=     -387.7392939547 steps=  557 RMS= 0.85234E-03 Markov E=    -405.6575766     t=   240764.1
Qu      61473 E=     -404.6541599049 steps=  583 RMS= 0.88456E-03 Markov E=    -405.6575766     t=   240766.3
Qu      61474 E=     -386.0279887201 steps=  638 RMS= 0.93319E-03 Markov E=    -405.6575766     t=   240768.6
Qu      61475 E=     -402.7207367400 steps=  527 RMS= 0.95762E-03 Markov E=    -405.6575766     t=   240770.4
Qu      61476 E=     -405.6575581756 steps=  487 RMS= 0.98810E-03 Markov E=    -405.6575766     t=   240772.1
Qu      61477 E=     -405.6575762124 steps=  413 RMS= 0.83484E-03 Markov E=    -405.6575582     t=   240773.3
Qu      61478 E=     -404.2086682573 steps=  440 RMS= 0.85174E-03 Markov E=    -405.6575762     t=   240774.7
Qu      61479 E=     -396.2531748154 steps=  567 RMS= 0.96211E-03 Markov E=    -405.6575762     t=   240776.8
Qu      61480 E=     -404.1241350446 steps=  458 RMS= 0.94316E-03 Markov E=    -405.6575762     t=   240778.3
Qu      61481 E=     -392.5241505654 steps=  514 RMS= 0.77756E-03 Markov E=    -405.6575762     t=   240780.0
Qu      61482 E=     -395.6120743547 steps=  567 RMS= 0.91337E-03 Markov E=    -405.6575762     t=   240782.1
Qu      61483 E=     -398.8742629688 steps=  399 RMS= 0.92330E-03 Markov E=    -405.6575762     t=   240783.3
Qu      61484 E=     -388.7787884508 steps=  600 RMS= 0.94972E-03 Markov E=    -405.6575762     t=   240785.6
Qu      61485 E=     -405.6575789303 steps=  578 RMS= 0.78314E-03 Markov E=    -405.6575762     t=   240787.7
Qu      61486 E=     -404.2087018366 steps=  411 RMS= 0.90700E-03 Markov E=    -405.6575789     t=   240788.9
Qu      61487 E=     -390.0579533357 steps=  629 RMS= 0.97551E-03 Markov E=    -405.6575789     t=   240791.3
Qu      61488 E=     -380.6856564174 steps=  814 RMS= 0.85767E-03 Markov E=    -405.6575789     t=   240794.7
Qu      61489 E=     -389.1672623936 steps=  892 RMS= 0.76120E-03 Markov E=    -405.6575789     t=   240798.2
Qu      61490 E=     -380.1079273628 steps=  917 RMS= 0.95141E-03 Markov E=    -405.6575789     t=   240802.2
Qu      61491 E=     -405.6575638158 steps=  467 RMS= 0.98611E-03 Markov E=    -405.6575789     t=   240803.7
Qu      61492 E=     -389.7546359348 steps=  676 RMS= 0.88917E-03 Markov E=    -405.6575638     t=   240806.3
Qu      61493 E=     -405.6575579665 steps=  424 RMS= 0.98487E-03 Markov E=    -405.6575638     t=   240807.6
Qu      61494 E=     -394.2759833201 steps= 1093 RMS= 0.82919E-03 Markov E=    -405.6575580     t=   240812.5
Qu      61495 E=     -392.9040950117 steps=  705 RMS= 0.92710E-03 Markov E=    -405.6575580     t=   240815.2
Qu      61496 E=     -389.6011912816 steps=  637 RMS= 0.68395E-03 Markov E=    -405.6575580     t=   240817.7
Qu      61497 E=     -400.9014803008 steps=  914 RMS= 0.88689E-03 Markov E=    -405.6575580     t=   240821.7
Qu      61498 E=     -397.3641338926 steps=  486 RMS= 0.97120E-03 Markov E=    -405.6575580     t=   240823.3
Qu      61499 E=     -395.3298893107 steps=  536 RMS= 0.90361E-03 Markov E=    -405.6575580     t=   240825.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61500  did not converge
Qu      61500 E=  1157762.8171098780 steps= 7438 RMS= 0.24525E-01 Markov E=    -405.6575580     t=   240865.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      61501 E=     -383.8239210443 steps=  661 RMS= 0.94721E-03 Markov E=    -405.6575580     t=   240868.3
Qu      61502 E=     -405.6575680124 steps=  457 RMS= 0.95594E-03 Markov E=    -405.6575580     t=   240869.8
Qu      61503 E=     -405.6575706175 steps=  464 RMS= 0.90367E-03 Markov E=    -405.6575680     t=   240871.3
Qu      61504 E=     -398.4067758975 steps=  570 RMS= 0.95069E-03 Markov E=    -405.6575706     t=   240873.4
Qu      61505 E=     -405.6575211362 steps=  421 RMS= 0.93473E-03 Markov E=    -405.6575706     t=   240874.7
Qu      61506 E=     -397.1787451962 steps=  664 RMS= 0.98342E-03 Markov E=    -405.6575211     t=   240877.3
Qu      61507 E=     -402.3194048236 steps=  639 RMS= 0.91816E-03 Markov E=    -405.6575211     t=   240879.8
Qu      61508 E=     -398.2502382041 steps=  482 RMS= 0.96612E-03 Markov E=    -405.6575211     t=   240881.4
Qu      61509 E=     -405.6575704611 steps=  447 RMS= 0.83001E-03 Markov E=    -405.6575211     t=   240882.8
Qu      61510 E=     -405.6575680349 steps=  499 RMS= 0.56141E-03 Markov E=    -405.6575705     t=   240884.5
Qu      61511 E=     -405.6575557835 steps=  467 RMS= 0.87094E-03 Markov E=    -405.6575680     t=   240886.0
Qu      61512 E=     -405.6575750262 steps=  424 RMS= 0.98646E-03 Markov E=    -405.6575558     t=   240887.3
Qu      61513 E=     -404.2086857980 steps=  362 RMS= 0.91544E-03 Markov E=    -405.6575750     t=   240888.4
Qu      61514 E=     -393.7701656813 steps=  857 RMS= 0.96595E-03 Markov E=    -405.6575750     t=   240892.0
Qu      61515 E=     -405.6575617419 steps=  423 RMS= 0.96888E-03 Markov E=    -405.6575750     t=   240893.4
Qu      61516 E=     -397.1065451519 steps=  800 RMS= 0.87825E-03 Markov E=    -405.6575617     t=   240896.7
Qu      61517 E=     -392.6106100692 steps=  569 RMS= 0.89951E-03 Markov E=    -405.6575617     t=   240898.8
Qu      61518 E=     -376.4840647669 steps=  483 RMS= 0.91858E-03 Markov E=    -405.6575617     t=   240900.4
Qu      61519 E=     -405.6575784396 steps=  415 RMS= 0.72784E-03 Markov E=    -405.6575617     t=   240901.7
Qu      61520 E=     -405.6575525717 steps=  420 RMS= 0.99094E-03 Markov E=    -405.6575784     t=   240903.0
Qu      61521 E=     -402.1200849719 steps=  736 RMS= 0.87307E-03 Markov E=    -405.6575526     t=   240906.0
Qu      61522 E=     3316.7920102802 steps= 1125 RMS= 0.90852E-03 Markov E=    -405.6575526     t=   240911.0
Qu      61523 E=     -388.3347163386 steps=  606 RMS= 0.79638E-03 Markov E=    -405.6575526     t=   240913.3
Qu      61524 E=     -374.0520225969 steps=  754 RMS= 0.97195E-03 Markov E=    -405.6575526     t=   240916.3
Qu      61525 E=     -403.4974089514 steps=  339 RMS= 0.93636E-03 Markov E=    -405.6575526     t=   240917.3
WARNING - Quench   61526  did not converge
Qu      61526 E=  1162043.5992943100 steps=10000 RMS=  2.9861     Markov E=    -403.4974090     t=   240972.4
Qu      61527 E=     -405.6575424932 steps=  461 RMS= 0.87883E-03 Markov E=    -403.4974090     t=   240973.9
Qu      61528 E=     -397.8351900183 steps=  940 RMS= 0.84904E-03 Markov E=    -405.6575425     t=   240978.0
Qu      61529 E=     -398.4067169997 steps=  628 RMS= 0.82379E-03 Markov E=    -405.6575425     t=   240980.4
Qu      61530 E=     -405.6575760079 steps=  559 RMS= 0.94574E-03 Markov E=    -405.6575425     t=   240982.5
Qu      61531 E=     -395.4514588136 steps= 1204 RMS= 0.69667E-03 Markov E=    -405.6575760     t=   240987.7
Qu      61532 E=     -405.6575762798 steps=  477 RMS= 0.89623E-03 Markov E=    -405.6575760     t=   240989.3
Qu      61533 E=     -392.0454755411 steps=  582 RMS= 0.87223E-03 Markov E=    -405.6575763     t=   240991.3
Qu      61534 E=     -388.0612285332 steps=  673 RMS= 0.77914E-03 Markov E=    -405.6575763     t=   240993.9
Qu      61535 E=     -396.0244644294 steps=  873 RMS= 0.83905E-03 Markov E=    -405.6575763     t=   240997.5
Qu      61536 E=     -388.1173853663 steps=  790 RMS= 0.69262E-03 Markov E=    -405.6575763     t=   241000.7
Qu      61537 E=     -396.5154987392 steps=  523 RMS= 0.98302E-03 Markov E=    -405.6575763     t=   241002.5
Qu      61538 E=     -398.4067234259 steps=  482 RMS= 0.97852E-03 Markov E=    -405.6575763     t=   241004.1
Qu      61539 E=     -387.8503421250 steps=  584 RMS= 0.70973E-03 Markov E=    -405.6575763     t=   241006.2
Qu      61540 E=     -400.1489459865 steps=  745 RMS= 0.74301E-03 Markov E=    -405.6575763     t=   241009.1
Qu      61541 E=     -399.6439941616 steps=  528 RMS= 0.90875E-03 Markov E=    -400.1489460     t=   241011.0
Qu      61542 E=     -397.5140916564 steps=  554 RMS= 0.95345E-03 Markov E=    -399.6439942     t=   241013.0
Qu      61543 E=     -400.4215651734 steps=  818 RMS= 0.95593E-03 Markov E=    -399.6439942     t=   241016.4
Qu      61544 E=     -400.4217094555 steps=  625 RMS= 0.99615E-03 Markov E=    -400.4215652     t=   241018.8
Qu      61545 E=     -391.7497771576 steps=  628 RMS= 0.98467E-03 Markov E=    -400.4217095     t=   241021.2
Qu      61546 E=     -395.9029623838 steps=  784 RMS= 0.72973E-03 Markov E=    -400.4217095     t=   241024.4
Qu      61547 E=     -396.8944350653 steps=  556 RMS= 0.96385E-03 Markov E=    -400.4217095     t=   241026.4
Qu      61548 E=     -383.4183782593 steps=  687 RMS= 0.99161E-03 Markov E=    -396.8944351     t=   241029.1
Qu      61549 E=     -384.7418529053 steps=  757 RMS= 0.87476E-03 Markov E=    -396.8944351     t=   241032.2
Qu      61550 E=     -380.5639365009 steps=  875 RMS= 0.49697E-03 Markov E=    -396.8944351     t=   241035.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      61551 E=     -396.8943863422 steps=  417 RMS= 0.64970E-03 Markov E=    -396.8944351     t=   241036.9
Qu      61552 E=     -395.0645463863 steps=  804 RMS= 0.89481E-03 Markov E=    -396.8943863     t=   241040.2
Qu      61553 E=     -371.5938518594 steps=  686 RMS= 0.86329E-03 Markov E=    -396.8943863     t=   241042.9
Qu      61554 E=     -373.1101408779 steps=  745 RMS= 0.97508E-03 Markov E=    -396.8943863     t=   241045.7
Qu      61555 E=     -377.2771955321 steps=  613 RMS= 0.80233E-03 Markov E=    -396.8943863     t=   241047.9
Qu      61556 E=     -382.5978898757 steps=  659 RMS= 0.95685E-03 Markov E=    -396.8943863     t=   241050.5
Qu      61557 E=     -389.6594222354 steps=  483 RMS= 0.99990E-03 Markov E=    -396.8943863     t=   241052.1
Qu      61558 E=     -385.2305206949 steps=  643 RMS= 0.96468E-03 Markov E=    -396.8943863     t=   241054.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61559  did not converge
Qu      61559 E=  1456369.4166172200 steps= 7445 RMS= 0.25577E-01 Markov E=    -396.8943863     t=   241095.4
Qu      61560 E=     -396.9421866018 steps=  984 RMS= 0.67505E-03 Markov E=    -396.8943863     t=   241099.8
Qu      61561 E=     -379.3198698993 steps=  753 RMS= 0.96665E-03 Markov E=    -396.9421866     t=   241102.9
WARNING - Quench   61562  did not converge
Qu      61562 E=  1007827.3881592980 steps=10000 RMS= 0.52877E-01 Markov E=    -396.9421866     t=   241156.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61563  did not converge
Qu      61563 E=     -368.9879026257 steps=  996 RMS= 0.43329E-01 Markov E=    -396.9421866     t=   241161.1
Qu      61564 E=     -388.6985389867 steps=  972 RMS= 0.77570E-03 Markov E=    -396.9421866     t=   241165.3
Qu      61565 E=     -396.9419799359 steps=  767 RMS= 0.91727E-03 Markov E=    -396.9421866     t=   241168.5
Qu      61566 E=     -391.0234839145 steps=  473 RMS= 0.99015E-03 Markov E=    -396.9419799     t=   241170.0
Qu      61567 E=     -371.1363696785 steps=  642 RMS= 0.86736E-03 Markov E=    -396.9419799     t=   241172.5
Qu      61568 E=     -397.5382113986 steps=  824 RMS= 0.77498E-03 Markov E=    -396.9419799     t=   241175.9
Qu      61569 E=     -398.3784113733 steps=  609 RMS= 0.97626E-03 Markov E=    -397.5382114     t=   241178.1
Qu      61570 E=     -378.4068156981 steps=  583 RMS= 0.85987E-03 Markov E=    -398.3784114     t=   241180.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61571  did not converge
Qu      61571 E=     -387.5155611241 steps=  996 RMS= 0.20779E-01 Markov E=    -398.3784114     t=   241184.6
Qu      61572 E=     -398.3784170567 steps=  424 RMS= 0.81973E-03 Markov E=    -398.3784114     t=   241185.9
Qu      61573 E=     3323.4699655082 steps=  711 RMS= 0.87729E-03 Markov E=    -398.3784171     t=   241188.7
WARNING - Quench   61574  did not converge
Qu      61574 E=   415655.8272415182 steps=10000 RMS= 0.95939     Markov E=    -398.3784171     t=   241241.7
Qu      61575 E=     -400.0156042993 steps=  462 RMS= 0.96197E-03 Markov E=    -398.3784171     t=   241243.2
Qu      61576 E=     -396.7631595109 steps=  712 RMS= 0.88362E-03 Markov E=    -400.0156043     t=   241246.0
Qu      61577 E=     -388.5702115782 steps=  505 RMS= 0.87404E-03 Markov E=    -400.0156043     t=   241247.7
Qu      61578 E=     -398.9088648156 steps=  859 RMS= 0.86462E-03 Markov E=    -400.0156043     t=   241251.4
Qu      61579 E=     -376.5967527899 steps=  896 RMS= 0.70623E-03 Markov E=    -398.9088648     t=   241255.0
Qu      61580 E=     -386.6442360268 steps=  798 RMS= 0.95064E-03 Markov E=    -398.9088648     t=   241258.3
Qu      61581 E=     -378.0741797153 steps=  760 RMS= 0.98977E-03 Markov E=    -398.9088648     t=   241261.4
Qu      61582 E=     -398.6419884040 steps=  919 RMS= 0.76597E-03 Markov E=    -398.9088648     t=   241265.3
Qu      61583 E=     -380.1791503211 steps=  697 RMS= 0.77265E-03 Markov E=    -398.6419884     t=   241268.1
Qu      61584 E=     -394.4976064888 steps=  806 RMS= 0.92323E-03 Markov E=    -398.6419884     t=   241271.4
Qu      61585 E=     -400.0191914891 steps=  461 RMS= 0.84625E-03 Markov E=    -398.6419884     t=   241272.8
Qu      61586 E=     -400.0156368359 steps=  443 RMS= 0.99397E-03 Markov E=    -400.0191915     t=   241274.2
Qu      61587 E=     -400.0156285317 steps=  471 RMS= 0.86750E-03 Markov E=    -400.0156368     t=   241275.7
Qu      61588 E=     -388.1602865868 steps=  680 RMS= 0.86361E-03 Markov E=    -400.0156285     t=   241278.4
Qu      61589 E=     -393.2938074525 steps=  504 RMS= 0.87694E-03 Markov E=    -400.0156285     t=   241280.1
Qu      61590 E=     -396.2577840841 steps= 1012 RMS= 0.98414E-03 Markov E=    -400.0156285     t=   241284.6
Qu      61591 E=     -372.1429075889 steps=  471 RMS= 0.99728E-03 Markov E=    -400.0156285     t=   241286.1
Qu      61592 E=     3281.7864305302 steps= 1134 RMS= 0.78565E-03 Markov E=    -400.0156285     t=   241291.1
Qu      61593 E=     -400.0156462857 steps=  368 RMS= 0.96866E-03 Markov E=    -400.0156285     t=   241292.1
Qu      61594 E=     -396.5141005542 steps=  457 RMS= 0.79242E-03 Markov E=    -400.0156463     t=   241293.6
Qu      61595 E=     -385.2806957266 steps=  663 RMS= 0.94604E-03 Markov E=    -400.0156463     t=   241296.1
Qu      61596 E=     -382.4114538523 steps=  620 RMS= 0.98133E-03 Markov E=    -400.0156463     t=   241298.4
Qu      61597 E=     -399.0056608601 steps=  405 RMS= 0.64026E-03 Markov E=    -400.0156463     t=   241299.7
Qu      61598 E=     -400.6412803859 steps=  506 RMS= 0.97088E-03 Markov E=    -400.0156463     t=   241301.4
Qu      61599 E=     -383.0048573196 steps=  886 RMS= 0.81221E-03 Markov E=    -400.6412804     t=   241305.1
Qu      61600 E=     -400.6412789899 steps=  452 RMS= 0.84407E-03 Markov E=    -400.6412804     t=   241306.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      61601 E=     -399.0056488212 steps=  455 RMS= 0.93101E-03 Markov E=    -400.6412790     t=   241308.1
Qu      61602 E=     -399.5776632277 steps=  600 RMS= 0.96107E-03 Markov E=    -400.6412790     t=   241310.3
Qu      61603 E=     -374.5071754464 steps=  787 RMS= 0.94289E-03 Markov E=    -399.5776632     t=   241313.2
Qu      61604 E=     -398.1610720077 steps=  762 RMS= 0.60200E-03 Markov E=    -399.5776632     t=   241316.2
Qu      61605 E=     -379.6607246761 steps=  829 RMS= 0.74144E-03 Markov E=    -398.1610720     t=   241319.7
Qu      61606 E=     -381.8962815575 steps=  673 RMS= 0.98757E-03 Markov E=    -398.1610720     t=   241322.2
WARNING - Quench   61607  did not converge
Qu      61607 E=   966957.4659640214 steps=10000 RMS=  28.409     Markov E=    -398.1610720     t=   241376.0
Qu      61608 E=     -399.5776564516 steps=  653 RMS= 0.99759E-03 Markov E=    -398.1610720     t=   241378.5
Qu      61609 E=     -371.0166492432 steps= 1114 RMS= 0.93412E-03 Markov E=    -399.5776565     t=   241383.4
Qu      61610 E=     -382.7869607614 steps=  732 RMS= 0.90517E-03 Markov E=    -399.5776565     t=   241386.2
Qu      61611 E=     -380.0722507955 steps=  713 RMS= 0.89141E-03 Markov E=    -399.5776565     t=   241389.0
Qu      61612 E=     -382.6482437457 steps=  835 RMS= 0.90166E-03 Markov E=    -399.5776565     t=   241392.5
Qu      61613 E=     -397.1456703141 steps=  780 RMS= 0.52042E-03 Markov E=    -399.5776565     t=   241395.6
Qu      61614 E=     -383.9475431251 steps=  670 RMS= 0.92267E-03 Markov E=    -399.5776565     t=   241398.1
Qu      61615 E=     -386.6442104465 steps=  832 RMS= 0.97432E-03 Markov E=    -399.5776565     t=   241401.6
Qu      61616 E=     -384.1752503076 steps=  796 RMS= 0.87164E-03 Markov E=    -399.5776565     t=   241404.9
Qu      61617 E=     -398.4429700388 steps= 1053 RMS= 0.91657E-03 Markov E=    -399.5776565     t=   241409.5
Qu      61618 E=     -397.1434525376 steps=  532 RMS= 0.88408E-03 Markov E=    -398.4429700     t=   241411.4
Qu      61619 E=     -397.1434440279 steps=  399 RMS= 0.96159E-03 Markov E=    -397.1434525     t=   241412.5
Qu      61620 E=     -370.5291135217 steps=  835 RMS= 0.90815E-03 Markov E=    -397.1434440     t=   241415.9
Qu      61621 E=     -379.7773780909 steps=  970 RMS= 0.88608E-03 Markov E=    -397.1434440     t=   241420.1
Qu      61622 E=     -398.4429325310 steps=  596 RMS= 0.93046E-03 Markov E=    -397.1434440     t=   241422.3
Qu      61623 E=     -383.3104486396 steps=  904 RMS= 0.87412E-03 Markov E=    -398.4429325     t=   241426.0
Qu      61624 E=     -380.5753316919 steps=  654 RMS= 0.94495E-03 Markov E=    -398.4429325     t=   241428.4
Qu      61625 E=     -377.5310507890 steps=  730 RMS= 0.57218E-03 Markov E=    -398.4429325     t=   241431.2
Qu      61626 E=     -384.9864564349 steps=  789 RMS= 0.77954E-03 Markov E=    -398.4429325     t=   241434.5
Qu      61627 E=     -382.0114031124 steps=  892 RMS= 0.97125E-03 Markov E=    -398.4429325     t=   241438.3
Qu      61628 E=     -398.4429356204 steps=  509 RMS= 0.78448E-03 Markov E=    -398.4429325     t=   241440.0
Qu      61629 E=     -397.1487437387 steps=  881 RMS= 0.94122E-03 Markov E=    -398.4429356     t=   241443.6
Qu      61630 E=     -397.1433416938 steps=  404 RMS= 0.81742E-03 Markov E=    -397.1487437     t=   241444.8
Qu      61631 E=     -373.2889779128 steps=  908 RMS= 0.86946E-03 Markov E=    -397.1433417     t=   241448.7
Qu      61632 E=     -375.7319011800 steps=  733 RMS= 0.93709E-03 Markov E=    -397.1433417     t=   241451.5
Qu      61633 E=     -383.4487980829 steps= 1080 RMS= 0.93779E-03 Markov E=    -397.1433417     t=   241456.2
Qu      61634 E=     -395.2195688369 steps=  578 RMS= 0.81950E-03 Markov E=    -397.1433417     t=   241458.3
Qu      61635 E=     -394.2478002261 steps=  542 RMS= 0.84520E-03 Markov E=    -395.2195688     t=   241460.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61636  did not converge
Qu      61636 E=   415145.4274067469 steps= 7460 RMS= 0.69922E-02 Markov E=    -395.2195688     t=   241500.6
Qu      61637 E=     -383.6110073193 steps=  753 RMS= 0.96193E-03 Markov E=    -395.2195688     t=   241503.5
Qu      61638 E=     -395.2195261105 steps=  391 RMS= 0.81710E-03 Markov E=    -395.2195688     t=   241504.7
Qu      61639 E=     -395.2246268279 steps=  773 RMS= 0.89995E-03 Markov E=    -395.2195261     t=   241507.8
Qu      61640 E=     -397.1434616455 steps=  508 RMS= 0.91934E-03 Markov E=    -395.2246268     t=   241509.6
Qu      61641 E=     -373.4593665994 steps=  850 RMS= 0.95849E-03 Markov E=    -397.1434616     t=   241513.2
Qu      61642 E=     -397.1500800866 steps=  572 RMS= 0.69288E-03 Markov E=    -397.1434616     t=   241515.2
Qu      61643 E=     -395.2195301635 steps=  528 RMS= 0.88317E-03 Markov E=    -397.1500801     t=   241517.1
Qu      61644 E=     -380.4625516275 steps=  864 RMS= 0.80867E-03 Markov E=    -397.1500801     t=   241520.7
Qu      61645 E=     -394.2453721628 steps=  490 RMS= 0.80992E-03 Markov E=    -397.1500801     t=   241522.3
Qu      61646 E=     -393.3622110503 steps=  794 RMS= 0.76813E-03 Markov E=    -397.1500801     t=   241525.5
Qu      61647 E=     -397.1434138548 steps=  512 RMS= 0.95519E-03 Markov E=    -397.1500801     t=   241527.3
Qu      61648 E=     -385.5405204893 steps=  704 RMS= 0.91990E-03 Markov E=    -397.1434139     t=   241530.1
Qu      61649 E=     -380.9537747917 steps=  836 RMS= 0.84938E-03 Markov E=    -397.1434139     t=   241533.5
Qu      61650 E=     -391.0098192824 steps=  945 RMS= 0.72702E-03 Markov E=    -397.1434139     t=   241537.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      61651 E=      559.9427946608 steps=  658 RMS= 0.84660E-03 Markov E=    -397.1434139     t=   241540.2
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      61652 E=     -379.5724171993 steps= 1131 RMS= 0.47084E-03 Markov E=    -397.1434139     t=   241544.9
Qu      61653 E=     -368.3482176036 steps=  628 RMS= 0.86690E-03 Markov E=    -397.1434139     t=   241547.3
Qu      61654 E=     -396.2577902905 steps=  483 RMS= 0.92610E-03 Markov E=    -397.1434139     t=   241548.9
Qu      61655 E=     -396.2577831177 steps=  481 RMS= 0.91754E-03 Markov E=    -396.2577903     t=   241550.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61656  did not converge
Qu      61656 E=   561914.5733299786 steps= 7974 RMS= 0.26336E-02 Markov E=    -396.2577831     t=   241592.2
Qu      61657 E=     -369.5491881852 steps=  564 RMS= 0.87672E-03 Markov E=    -396.2577831     t=   241594.3
Qu      61658 E=     -383.9195366354 steps=  670 RMS= 0.94706E-03 Markov E=    -396.2577831     t=   241596.8
Qu      61659 E=     -394.6362134119 steps=  611 RMS= 0.99119E-03 Markov E=    -396.2577831     t=   241599.1
Qu      61660 E=     -374.7374412790 steps=  657 RMS= 0.73564E-03 Markov E=    -396.2577831     t=   241601.7
Qu      61661 E=     -395.1529848335 steps=  679 RMS= 0.79093E-03 Markov E=    -396.2577831     t=   241604.3
Qu      61662 E=     -396.0739470023 steps=  742 RMS= 0.82387E-03 Markov E=    -396.2577831     t=   241607.2
Qu      61663 E=     -396.0348758097 steps=  804 RMS= 0.68675E-03 Markov E=    -396.0739470     t=   241610.4
Qu      61664 E=     -383.4192916714 steps=  757 RMS= 0.95118E-03 Markov E=    -396.0348758     t=   241613.4
Qu      61665 E=     -388.0473482423 steps=  669 RMS= 0.99354E-03 Markov E=    -396.0348758     t=   241615.9
Qu      61666 E=     -371.1268765763 steps=  647 RMS= 0.89597E-03 Markov E=    -396.0348758     t=   241618.4
Qu      61667 E=     -386.7677651396 steps=  817 RMS= 0.57664E-03 Markov E=    -396.0348758     t=   241621.8
Qu      61668 E=     -382.8792791628 steps=  523 RMS= 0.70082E-03 Markov E=    -396.0348758     t=   241623.6
Qu      61669 E=     -390.3238948470 steps= 1063 RMS= 0.89320E-03 Markov E=    -396.0348758     t=   241628.2
Qu      61670 E=     -386.7233105771 steps=  553 RMS= 0.78104E-03 Markov E=    -396.0348758     t=   241630.2
Qu      61671 E=     -396.8843763793 steps=  440 RMS= 0.77334E-03 Markov E=    -396.0348758     t=   241631.6
Qu      61672 E=     -396.8845570952 steps=  671 RMS= 0.97976E-03 Markov E=    -396.8843764     t=   241634.2
Qu      61673 E=     -388.8949900118 steps=  598 RMS= 0.75873E-03 Markov E=    -396.8845571     t=   241636.4
Qu      61674 E=     -393.5314611466 steps= 1246 RMS= 0.89650E-03 Markov E=    -396.8845571     t=   241642.1
Qu      61675 E=     -398.4429623953 steps=  465 RMS= 0.82741E-03 Markov E=    -396.8845571     t=   241643.6
Qu      61676 E=     -371.1405543600 steps=  822 RMS= 0.92749E-03 Markov E=    -398.4429624     t=   241646.8
Qu      61677 E=     -382.3748094231 steps=  962 RMS= 0.63075E-03 Markov E=    -398.4429624     t=   241650.9
Qu      61678 E=     -398.4429354125 steps=  504 RMS= 0.81885E-03 Markov E=    -398.4429624     t=   241652.7
Qu      61679 E=     -396.8843934125 steps=  442 RMS= 0.89965E-03 Markov E=    -398.4429354     t=   241654.0
Qu      61680 E=     -383.8597615669 steps=  807 RMS= 0.69442E-03 Markov E=    -398.4429354     t=   241657.4
Qu      61681 E=     -397.6573417124 steps=  596 RMS= 0.79941E-03 Markov E=    -398.4429354     t=   241659.6
Qu      61682 E=     -397.3543753446 steps=  569 RMS= 0.86013E-03 Markov E=    -398.4429354     t=   241661.6
Qu      61683 E=     -398.4429479990 steps=  512 RMS= 0.84355E-03 Markov E=    -397.3543753     t=   241663.4
Qu      61684 E=     -388.6053436004 steps=  951 RMS= 0.90513E-03 Markov E=    -398.4429480     t=   241667.5
Qu      61685 E=     -398.4429002143 steps=  480 RMS= 0.84033E-03 Markov E=    -398.4429480     t=   241669.1
Qu      61686 E=     -383.8328399963 steps=  911 RMS= 0.81589E-03 Markov E=    -398.4429002     t=   241672.9
WARNING - Quench   61687  did not converge
Qu      61687 E=   415670.3296175917 steps=10000 RMS=  6.9908     Markov E=    -398.4429002     t=   241726.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61688  did not converge
Qu      61688 E=   606194.9789275882 steps=  215 RMS=  543.93     Markov E=    -398.4429002     t=   241727.6
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      61689 E=     -396.8843484928 steps=  402 RMS= 0.96436E-03 Markov E=    -398.4429002     t=   241728.8
Qu      61690 E=     -398.4428860651 steps=  460 RMS= 0.99324E-03 Markov E=    -396.8843485     t=   241730.3
Qu      61691 E=     -383.3887546045 steps=  876 RMS= 0.98420E-03 Markov E=    -398.4428861     t=   241733.9
Qu      61692 E=     -398.4429470988 steps=  416 RMS= 0.81014E-03 Markov E=    -398.4428861     t=   241735.2
Qu      61693 E=     -398.4428673178 steps=  458 RMS= 0.99867E-03 Markov E=    -398.4429471     t=   241736.7
Qu      61694 E=     -392.1545687887 steps=  387 RMS= 0.98552E-03 Markov E=    -398.4428673     t=   241737.8
Qu      61695 E=     -396.8842131952 steps=  757 RMS= 0.88695E-03 Markov E=    -398.4428673     t=   241740.9
Qu      61696 E=     -387.8893945753 steps=  578 RMS= 0.95109E-03 Markov E=    -396.8842132     t=   241743.0
Qu      61697 E=     -376.4004300806 steps=  681 RMS= 0.79053E-03 Markov E=    -396.8842132     t=   241745.6
Qu      61698 E=     -396.8844032804 steps=  499 RMS= 0.98842E-03 Markov E=    -396.8842132     t=   241747.2
Qu      61699 E=     -396.7523579054 steps=  862 RMS= 0.78361E-03 Markov E=    -396.8844033     t=   241750.8
Qu      61700 E=     -385.5691743711 steps=  622 RMS= 0.88789E-03 Markov E=    -396.7523579     t=   241753.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      61701 E=     -396.7552240188 steps=  714 RMS= 0.71064E-03 Markov E=    -396.7523579     t=   241756.0
Qu      61702 E=     -374.2351924145 steps=  772 RMS= 0.92379E-03 Markov E=    -396.7552240     t=   241759.1
Qu      61703 E=     -396.7523548946 steps=  612 RMS= 0.92793E-03 Markov E=    -396.7552240     t=   241761.4
Qu      61704 E=     -367.6237965106 steps=  989 RMS= 0.61248E-03 Markov E=    -396.7523549     t=   241765.7
WARNING - Quench   61705  did not converge
Qu      61705 E=  1006528.8318672350 steps=10000 RMS= 0.71085     Markov E=    -396.7523549     t=   241818.6
Qu      61706 E=     -395.2117265649 steps=  446 RMS= 0.73984E-03 Markov E=    -396.7523549     t=   241820.0
Qu      61707 E=     -385.8012341747 steps=  862 RMS= 0.78967E-03 Markov E=    -395.2117266     t=   241823.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61708  did not converge
Qu      61708 E=     -373.1903079745 steps=  978 RMS= 0.18687     Markov E=    -395.2117266     t=   241827.9
Qu      61709 E=     -389.7476347325 steps=  513 RMS= 0.95868E-03 Markov E=    -395.2117266     t=   241829.6
Qu      61710 E=     -396.7524994250 steps= 1172 RMS= 0.79663E-03 Markov E=    -395.2117266     t=   241834.9
Qu      61711 E=     -382.8447131344 steps=  605 RMS= 0.94565E-03 Markov E=    -396.7524994     t=   241837.1
Qu      61712 E=     -396.7524778907 steps=  938 RMS= 0.77459E-03 Markov E=    -396.7524994     t=   241841.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61713  did not converge
Qu      61713 E=   602983.4850441799 steps= 9524 RMS= 0.54618E-01 Markov E=    -396.7524779     t=   241892.8
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      61714 E=     -374.3444108198 steps=  916 RMS= 0.89564E-03 Markov E=    -396.7524779     t=   241896.7
Qu      61715 E=     -369.2650046268 steps=  655 RMS= 0.71949E-03 Markov E=    -396.7524779     t=   241899.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61716  did not converge
Qu      61716 E=     -395.4895984149 steps=  991 RMS= 0.54110E-02 Markov E=    -396.7524779     t=   241903.6
Qu      61717 E=     -372.7477341444 steps=  595 RMS= 0.90385E-03 Markov E=    -395.4895984     t=   241905.8
Qu      61718 E=     -382.1144321368 steps=  807 RMS= 0.88491E-03 Markov E=    -395.4895984     t=   241909.0
Qu      61719 E=     -382.2118707923 steps=  781 RMS= 0.99490E-03 Markov E=    -395.4895984     t=   241912.1
Qu      61720 E=     -395.4472122145 steps=  429 RMS= 0.97082E-03 Markov E=    -395.4895984     t=   241913.4
Qu      61721 E=     -396.0914609933 steps=  442 RMS= 0.95867E-03 Markov E=    -395.4472122     t=   241914.8
Qu      61722 E=     -392.5491290896 steps=  822 RMS= 0.98851E-03 Markov E=    -396.0914610     t=   241918.2
Qu      61723 E=     -382.3055392408 steps=  516 RMS= 0.87791E-03 Markov E=    -396.0914610     t=   241919.9
Qu      61724 E=     -383.7337653583 steps=  491 RMS= 0.92527E-03 Markov E=    -396.0914610     t=   241921.5
Qu      61725 E=     -384.4482045453 steps=  595 RMS= 0.91541E-03 Markov E=    -396.0914610     t=   241923.7
Qu      61726 E=     -383.4631143777 steps=  736 RMS= 0.99332E-03 Markov E=    -396.0914610     t=   241926.6
Qu      61727 E=     -378.0493334737 steps=  777 RMS= 0.98266E-03 Markov E=    -396.0914610     t=   241929.7
Qu      61728 E=     -396.0914470348 steps=  455 RMS= 0.73785E-03 Markov E=    -396.0914610     t=   241931.1
Qu      61729 E=     2099.8273984538 steps=  638 RMS= 0.94114E-03 Markov E=    -396.0914470     t=   241933.5
Qu      61730 E=     -378.9652004368 steps=  948 RMS= 0.64756E-03 Markov E=    -396.0914470     t=   241937.5
Qu      61731 E=     -381.6271859965 steps=  638 RMS= 0.98594E-03 Markov E=    -396.0914470     t=   241939.8
Qu      61732 E=     -379.2795486425 steps=  979 RMS= 0.75860E-03 Markov E=    -396.0914470     t=   241944.0
Qu      61733 E=     -387.9916716522 steps=  911 RMS= 0.93595E-03 Markov E=    -396.0914470     t=   241947.9
Qu      61734 E=     -396.2817335834 steps=  576 RMS= 0.80207E-03 Markov E=    -396.0914470     t=   241950.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61735  did not converge
Qu      61735 E=   603351.0545985247 steps=  341 RMS=  48.380     Markov E=    -396.2817336     t=   241951.4
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      61736 E=     -396.1693782097 steps=  559 RMS= 0.85775E-03 Markov E=    -396.2817336     t=   241953.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61737  did not converge
Qu      61737 E=   404311.4706884103 steps= 7532 RMS= 0.89127E-02 Markov E=    -396.1693782     t=   241994.5
Qu      61738 E=     -361.0157498139 steps=  782 RMS= 0.95177E-03 Markov E=    -396.1693782     t=   241997.7
WARNING - Quench   61739  did not converge
Qu      61739 E=   389374.3567097579 steps=10000 RMS= 0.23993E-01 Markov E=    -396.1693782     t=   242051.3
Qu      61740 E=     -395.8951981646 steps=  737 RMS= 0.69853E-03 Markov E=    -396.1693782     t=   242054.2
Qu      61741 E=     -371.9811715203 steps=  736 RMS= 0.94758E-03 Markov E=    -395.8951982     t=   242057.1
Qu      61742 E=     -373.1034815393 steps=  974 RMS= 0.62016E-03 Markov E=    -395.8951982     t=   242061.2
Qu      61743 E=     -396.9952145565 steps=  638 RMS= 0.96548E-03 Markov E=    -395.8951982     t=   242063.7
Qu      61744 E=     -392.0074315667 steps=  761 RMS= 0.72196E-03 Markov E=    -396.9952146     t=   242066.7
Qu      61745 E=     -394.6471128928 steps=  445 RMS= 0.87443E-03 Markov E=    -396.9952146     t=   242068.1
Qu      61746 E=     -395.0517799387 steps=  664 RMS= 0.83775E-03 Markov E=    -396.9952146     t=   242070.7
Qu      61747 E=     -374.8381687602 steps=  496 RMS= 0.81835E-03 Markov E=    -396.9952146     t=   242072.3
Qu      61748 E=     -377.3623835514 steps=  638 RMS= 0.95599E-03 Markov E=    -396.9952146     t=   242074.6
Qu      61749 E=     -375.8894815978 steps=  828 RMS= 0.88916E-03 Markov E=    -396.9952146     t=   242078.0
Qu      61750 E=     -396.8530757184 steps=  507 RMS= 0.71731E-03 Markov E=    -396.9952146     t=   242079.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      61751 E=     -396.9952188102 steps=  439 RMS= 0.74937E-03 Markov E=    -396.8530757     t=   242081.1
Qu      61752 E=     -388.0863838557 steps=  705 RMS= 0.83036E-03 Markov E=    -396.9952188     t=   242083.9
Qu      61753 E=     -396.8530707461 steps=  486 RMS= 0.91451E-03 Markov E=    -396.9952188     t=   242085.5
Qu      61754 E=     -393.3070316883 steps=  447 RMS= 0.92735E-03 Markov E=    -396.8530707     t=   242086.9
Qu      61755 E=     -379.0737427317 steps=  801 RMS= 0.87500E-03 Markov E=    -396.8530707     t=   242090.1
Qu      61756 E=     -396.9951737408 steps=  393 RMS= 0.89853E-03 Markov E=    -396.8530707     t=   242091.2
Qu      61757 E=     -396.9370138871 steps=  499 RMS= 0.98186E-03 Markov E=    -396.9951737     t=   242092.9
Qu      61758 E=     -386.9566790728 steps=  665 RMS= 0.96645E-03 Markov E=    -396.9370139     t=   242095.5
Qu      61759 E=     -380.6671903958 steps=  875 RMS= 0.94479E-03 Markov E=    -396.9370139     t=   242099.1
Qu      61760 E=     -393.9169542032 steps=  876 RMS= 0.67662E-03 Markov E=    -396.9370139     t=   242102.8
Qu      61761 E=     -374.4786634256 steps=  760 RMS= 0.95677E-03 Markov E=    -396.9370139     t=   242105.9
Qu      61762 E=     -382.4380633677 steps=  808 RMS= 0.70488E-03 Markov E=    -396.9370139     t=   242109.2
Qu      61763 E=     -384.5975841704 steps=  586 RMS= 0.96873E-03 Markov E=    -396.9370139     t=   242111.3
Qu      61764 E=     -372.4838201246 steps=  942 RMS= 0.85542E-03 Markov E=    -396.9370139     t=   242115.2
Qu      61765 E=     -394.3337880454 steps=  821 RMS= 0.53849E-03 Markov E=    -396.9370139     t=   242118.6
Qu      61766 E=     -379.0787844937 steps=  801 RMS= 0.56956E-03 Markov E=    -396.9370139     t=   242121.9
Qu      61767 E=     -394.0822276690 steps=  421 RMS= 0.73733E-03 Markov E=    -396.9370139     t=   242123.2
Qu      61768 E=     -397.1077420985 steps=  646 RMS= 0.82289E-03 Markov E=    -396.9370139     t=   242125.7
Qu      61769 E=     -391.5198576519 steps=  625 RMS= 0.93136E-03 Markov E=    -397.1077421     t=   242128.0
Qu      61770 E=     -395.3889504662 steps=  632 RMS= 0.99381E-03 Markov E=    -391.5198577     t=   242130.4
Qu      61771 E=     2986.4891140094 steps=  570 RMS= 0.95366E-03 Markov E=    -395.3889505     t=   242132.4
Qu      61772 E=     -394.2499970529 steps=  965 RMS= 0.84897E-03 Markov E=    -395.3889505     t=   242136.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61773  did not converge
Qu      61773 E=  1808466.8230501090 steps= 9358 RMS= 0.66585E-01 Markov E=    -394.2499971     t=   242188.2
Qu      61774 E=     -357.7810095736 steps=  683 RMS= 0.89678E-03 Markov E=    -394.2499971     t=   242191.0
Qu      61775 E=     -383.9991742650 steps=  956 RMS= 0.97857E-03 Markov E=    -394.2499971     t=   242195.3
Qu      61776 E=     -394.5803988852 steps=  438 RMS= 0.99517E-03 Markov E=    -394.2499971     t=   242196.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61777  did not converge
Qu      61777 E=     -384.3956839191 steps=  980 RMS= 0.49211E-02 Markov E=    -394.5803989     t=   242201.2
Qu      61778 E=     -394.7479268396 steps=  616 RMS= 0.80330E-03 Markov E=    -394.5803989     t=   242203.6
Qu      61779 E=     -394.7478650719 steps=  578 RMS= 0.95264E-03 Markov E=    -394.7479268     t=   242205.7
Qu      61780 E=     -394.9623917571 steps=  396 RMS= 0.99527E-03 Markov E=    -394.7478651     t=   242206.9
Qu      61781 E=     -396.9370312655 steps=  426 RMS= 0.74392E-03 Markov E=    -394.9623918     t=   242208.2
Qu      61782 E=     -383.2869728323 steps=  952 RMS= 0.81337E-03 Markov E=    -396.9370313     t=   242212.4
Qu      61783 E=     -372.5565035348 steps=  827 RMS= 0.77525E-03 Markov E=    -396.9370313     t=   242215.9
Qu      61784 E=     -394.9624935691 steps=  482 RMS= 0.94509E-03 Markov E=    -396.9370313     t=   242217.6
Qu      61785 E=     -385.3624612095 steps=  831 RMS= 0.49211E-03 Markov E=    -396.9370313     t=   242221.1
Qu      61786 E=     -386.0590978356 steps=  658 RMS= 0.81258E-03 Markov E=    -396.9370313     t=   242223.7
Qu      61787 E=     -396.8530298539 steps=  434 RMS= 0.97557E-03 Markov E=    -396.9370313     t=   242225.0
Qu      61788 E=     -383.2724995203 steps=  564 RMS= 0.92752E-03 Markov E=    -396.8530299     t=   242227.0
Qu      61789 E=     -394.6471411676 steps=  524 RMS= 0.93453E-03 Markov E=    -396.8530299     t=   242228.9
Qu      61790 E=     -394.7479069877 steps=  673 RMS= 0.85663E-03 Markov E=    -396.8530299     t=   242231.5
Qu      61791 E=     -394.5961658623 steps=  637 RMS= 0.73732E-03 Markov E=    -396.8530299     t=   242233.9
Qu      61792 E=     -385.9408305785 steps=  623 RMS= 0.86366E-03 Markov E=    -396.8530299     t=   242236.3
Qu      61793 E=     -394.6471394097 steps=  482 RMS= 0.92739E-03 Markov E=    -396.8530299     t=   242237.9
Qu      61794 E=     -378.8964451941 steps=  502 RMS= 0.98236E-03 Markov E=    -396.8530299     t=   242239.5
Qu      61795 E=     -356.9381217612 steps=  853 RMS= 0.99961E-03 Markov E=    -396.8530299     t=   242243.1
Qu      61796 E=     -384.8692432765 steps=  659 RMS= 0.80416E-03 Markov E=    -396.8530299     t=   242245.7
Qu      61797 E=     -380.1626064297 steps=  839 RMS= 0.93528E-03 Markov E=    -396.8530299     t=   242249.3
Qu      61798 E=     -390.1333853427 steps=  652 RMS= 0.81377E-03 Markov E=    -396.8530299     t=   242251.8
Qu      61799 E=     -392.9125789604 steps=  949 RMS= 0.98296E-03 Markov E=    -396.8530299     t=   242256.1
Qu      61800 E=     -396.9370550113 steps=  599 RMS= 0.87997E-03 Markov E=    -396.8530299     t=   242258.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      61801 E=     -394.0823079119 steps=  593 RMS= 0.71257E-03 Markov E=    -396.9370550     t=   242260.7
Qu      61802 E=     -384.6975909050 steps=  712 RMS= 0.89921E-03 Markov E=    -396.9370550     t=   242263.6
Qu      61803 E=     -394.0820945986 steps=  809 RMS= 0.85937E-03 Markov E=    -396.9370550     t=   242267.1
Qu      61804 E=     -387.8936331748 steps=  636 RMS= 0.75233E-03 Markov E=    -396.9370550     t=   242269.6
Qu      61805 E=     -392.6633346146 steps=  541 RMS= 0.93257E-03 Markov E=    -396.9370550     t=   242271.5
Qu      61806 E=     -396.9370199805 steps=  457 RMS= 0.89665E-03 Markov E=    -396.9370550     t=   242273.0
Qu      61807 E=     -366.7431109542 steps= 1005 RMS= 0.72047E-03 Markov E=    -396.9370200     t=   242277.5
Qu      61808 E=     -392.5268678606 steps=  778 RMS= 0.73724E-03 Markov E=    -396.9370200     t=   242280.7
Qu      61809 E=     -394.0749149708 steps=  482 RMS= 0.78001E-03 Markov E=    -396.9370200     t=   242282.3
Qu      61810 E=     -391.9323531463 steps=  593 RMS= 0.87694E-03 Markov E=    -396.9370200     t=   242284.6
Qu      61811 E=     -367.5900315507 steps=  770 RMS= 0.97323E-03 Markov E=    -396.9370200     t=   242287.8
Qu      61812 E=     -396.8529628708 steps=  405 RMS= 0.96895E-03 Markov E=    -396.9370200     t=   242289.0
Qu      61813 E=     -372.4837663725 steps=  879 RMS= 0.55837E-03 Markov E=    -396.8529629     t=   242292.8
Qu      61814 E=     -395.0345684242 steps=  770 RMS= 0.95342E-03 Markov E=    -396.8529629     t=   242296.0
Qu      61815 E=     -396.9369734690 steps=  601 RMS= 0.99709E-03 Markov E=    -396.8529629     t=   242298.3
Qu      61816 E=     -396.9370530152 steps=  440 RMS= 0.69483E-03 Markov E=    -396.9369735     t=   242299.7
Qu      61817 E=     -389.2999262561 steps=  480 RMS= 0.81797E-03 Markov E=    -396.9370530     t=   242301.3
Qu      61818 E=     -384.6976903273 steps=  864 RMS= 0.94742E-03 Markov E=    -396.9370530     t=   242305.0
Qu      61819 E=     -381.9675609127 steps=  900 RMS= 0.73986E-03 Markov E=    -396.9370530     t=   242308.7
Qu      61820 E=     -396.2657934470 steps=  505 RMS= 0.96870E-03 Markov E=    -396.9370530     t=   242310.5
Qu      61821 E=     -394.6471135686 steps=  657 RMS= 0.84156E-03 Markov E=    -396.2657934     t=   242313.0
Qu      61822 E=     -396.2658207290 steps=  357 RMS= 0.89604E-03 Markov E=    -396.2657934     t=   242314.1
Qu      61823 E=     -382.0275455908 steps=  542 RMS= 0.96128E-03 Markov E=    -396.2658207     t=   242316.0
Qu      61824 E=     -380.6068970735 steps=  936 RMS= 0.89004E-03 Markov E=    -396.2658207     t=   242319.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61825  did not converge
Qu      61825 E=   602784.5184636374 steps= 9559 RMS= 0.51829E-02 Markov E=    -396.2658207     t=   242372.6
Qu      61826 E=     -393.9792293971 steps=  500 RMS= 0.84776E-03 Markov E=    -396.2658207     t=   242374.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61827  did not converge
Qu      61827 E=   428297.7171290420 steps= 6974 RMS= 0.50607E-01 Markov E=    -396.2658207     t=   242414.4
Qu      61828 E=     -372.9183424180 steps=  679 RMS= 0.90212E-03 Markov E=    -396.2658207     t=   242417.0
Qu      61829 E=     -393.0146838343 steps=  635 RMS= 0.84984E-03 Markov E=    -396.2658207     t=   242419.5
Qu      61830 E=     -382.4706541624 steps=  703 RMS= 0.97912E-03 Markov E=    -396.2658207     t=   242422.4
Qu      61831 E=     -391.1903692342 steps=  655 RMS= 0.97879E-03 Markov E=    -396.2658207     t=   242425.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61832  did not converge
Qu      61832 E=     -370.6855282289 steps=  996 RMS= 0.93370E-01 Markov E=    -396.2658207     t=   242429.5
Qu      61833 E=     -384.5116491381 steps=  836 RMS= 0.54650E-03 Markov E=    -396.2658207     t=   242432.9
Qu      61834 E=     -396.1697526606 steps=  647 RMS= 0.98518E-03 Markov E=    -396.2658207     t=   242435.4
Qu      61835 E=     -378.8315066937 steps=  963 RMS= 0.79730E-03 Markov E=    -396.1697527     t=   242439.6
Qu      61836 E=     -365.5119608208 steps=  694 RMS= 0.84607E-03 Markov E=    -396.1697527     t=   242442.3
Qu      61837 E=     -389.4399255037 steps=  567 RMS= 0.92573E-03 Markov E=    -396.1697527     t=   242444.4
WARNING - Quench   61838  did not converge
Qu      61838 E=   968132.7817475003 steps=10000 RMS= 0.18649     Markov E=    -396.1697527     t=   242499.7
Qu      61839 E=     -379.8470861401 steps=  877 RMS= 0.76798E-03 Markov E=    -396.1697527     t=   242503.4
Qu      61840 E=     -379.6483184927 steps=  784 RMS= 0.75384E-03 Markov E=    -396.1697527     t=   242506.7
Qu      61841 E=     -396.8530708715 steps=  628 RMS= 0.98856E-03 Markov E=    -396.1697527     t=   242509.2
Qu      61842 E=     -394.7481060779 steps=  595 RMS= 0.99515E-03 Markov E=    -396.8530709     t=   242511.4
Qu      61843 E=     -390.9621368844 steps=  716 RMS= 0.63438E-03 Markov E=    -396.8530709     t=   242514.3
Qu      61844 E=     -392.2997712901 steps=  737 RMS= 0.87049E-03 Markov E=    -396.8530709     t=   242517.4
Qu      61845 E=     -374.7268718518 steps=  936 RMS= 0.74609E-03 Markov E=    -396.8530709     t=   242521.5
WARNING - Quench   61846  did not converge
Qu      61846 E=   966896.0203871949 steps=10000 RMS= 0.96804     Markov E=    -396.8530709     t=   242579.1
Qu      61847 E=     -394.4439953249 steps=  945 RMS= 0.78899E-03 Markov E=    -396.8530709     t=   242583.0
Qu      61848 E=     -393.7217618323 steps=  756 RMS= 0.66199E-03 Markov E=    -396.8530709     t=   242586.1
Qu      61849 E=     -391.4417049002 steps=  532 RMS= 0.82609E-03 Markov E=    -396.8530709     t=   242588.0
Qu      61850 E=     -378.3067554802 steps=  726 RMS= 0.95370E-03 Markov E=    -396.8530709     t=   242591.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      61851 E=     -394.5804436977 steps=  594 RMS= 0.96529E-03 Markov E=    -396.8530709     t=   242593.3
Qu      61852 E=     3269.8979042728 steps= 1022 RMS= 0.93455E-03 Markov E=    -396.8530709     t=   242598.0
Qu      61853 E=     -396.8529528028 steps=  589 RMS= 0.98842E-03 Markov E=    -396.8530709     t=   242600.2
Qu      61854 E=     -396.8530330591 steps=  381 RMS= 0.92959E-03 Markov E=    -396.8529528     t=   242601.4
Qu      61855 E=     -396.8105815792 steps=  697 RMS= 0.84899E-03 Markov E=    -396.8530331     t=   242604.1
Qu      61856 E=   147664.2819390236 steps= 4407 RMS= 0.79937E-03 Markov E=    -396.8105816     t=   242628.1
Qu      61857 E=     -379.2942200660 steps=  496 RMS= 0.96210E-03 Markov E=    -396.8105816     t=   242629.8
Qu      61858 E=     -395.0414040984 steps=  700 RMS= 0.75798E-03 Markov E=    -396.8105816     t=   242632.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61859  did not converge
Qu      61859 E=   389364.4487274955 steps= 9025 RMS= 0.55214E-02 Markov E=    -396.8105816     t=   242682.9
Qu      61860 E=     -375.6519521293 steps=  917 RMS= 0.87840E-03 Markov E=    -396.8105816     t=   242686.5
Qu      61861 E=     -383.5660393418 steps=  872 RMS= 0.82861E-03 Markov E=    -396.8105816     t=   242690.2
Qu      61862 E=     -381.7104554234 steps= 1403 RMS= 0.97190E-03 Markov E=    -396.8105816     t=   242697.1
Qu      61863 E=     -396.9952219810 steps=  767 RMS= 0.77110E-03 Markov E=    -396.8105816     t=   242700.3
Qu      61864 E=     -395.0211366458 steps=  525 RMS= 0.99438E-03 Markov E=    -396.9952220     t=   242702.1
Qu      61865 E=     -368.2175433514 steps=  936 RMS= 0.67912E-03 Markov E=    -396.9952220     t=   242706.3
Qu      61866 E=     -396.9952269928 steps=  522 RMS= 0.99814E-03 Markov E=    -396.9952220     t=   242708.1
WARNING - Quench   61867  did not converge
Qu      61867 E=   405157.7842914856 steps=10000 RMS=  1.1816     Markov E=    -396.9952270     t=   242763.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61868  did not converge
Qu      61868 E=   404312.6852614932 steps= 4147 RMS= 0.63588E-02 Markov E=    -396.9952270     t=   242786.3
Qu      61869 E=     -390.5906671270 steps=  861 RMS= 0.95223E-03 Markov E=    -396.9952270     t=   242790.1
Qu      61870 E=     -379.9412759034 steps=  826 RMS= 0.92228E-03 Markov E=    -396.9952270     t=   242793.5
Qu      61871 E=     -377.9619583616 steps=  667 RMS= 0.95919E-03 Markov E=    -396.9952270     t=   242796.1
Qu      61872 E=     -380.1137379057 steps=  972 RMS= 0.86267E-03 Markov E=    -396.9952270     t=   242800.3
Qu      61873 E=     -394.0749255794 steps=  583 RMS= 0.87074E-03 Markov E=    -396.9952270     t=   242802.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61874  did not converge
Qu      61874 E=     -369.0817890982 steps=  996 RMS= 0.85275E-01 Markov E=    -396.9952270     t=   242807.0
Qu      61875 E=     -370.7645185604 steps=  777 RMS= 0.88866E-03 Markov E=    -396.9952270     t=   242810.3
Qu      61876 E=     -385.7672926077 steps=  738 RMS= 0.96276E-03 Markov E=    -396.9952270     t=   242813.3
Qu      61877 E=     -394.3551289486 steps=  604 RMS= 0.97791E-03 Markov E=    -396.9952270     t=   242815.6
Qu      61878 E=     -384.7345969063 steps=  754 RMS= 0.97606E-03 Markov E=    -396.9952270     t=   242818.8
Qu      61879 E=     3266.3766390967 steps=  701 RMS= 0.94154E-03 Markov E=    -396.9952270     t=   242821.7
Qu      61880 E=     -384.3357222520 steps=  704 RMS= 0.93139E-03 Markov E=    -396.9952270     t=   242824.7
Qu      61881 E=     -396.8530818182 steps=  511 RMS= 0.68653E-03 Markov E=    -396.9952270     t=   242826.5
Qu      61882 E=     -382.7037112820 steps=  768 RMS= 0.88545E-03 Markov E=    -396.8530818     t=   242829.7
Qu      61883 E=     -379.1120836843 steps= 1083 RMS= 0.79873E-03 Markov E=    -396.8530818     t=   242834.5
Qu      61884 E=     -396.8530640315 steps=  514 RMS= 0.82656E-03 Markov E=    -396.8530818     t=   242836.3
Qu      61885 E=     -387.1362177600 steps=  938 RMS= 0.79170E-03 Markov E=    -396.8530640     t=   242840.5
Qu      61886 E=     -390.5480825295 steps=  574 RMS= 0.90837E-03 Markov E=    -396.8530640     t=   242842.6
Qu      61887 E=     -396.8530273440 steps=  373 RMS= 0.91257E-03 Markov E=    -396.8530640     t=   242843.7
Qu      61888 E=     -390.4949080290 steps=  731 RMS= 0.80367E-03 Markov E=    -396.8530273     t=   242846.7
Qu      61889 E=     -380.6679477592 steps=  786 RMS= 0.95538E-03 Markov E=    -396.8530273     t=   242850.0
Qu      61890 E=     -396.8530437108 steps=  433 RMS= 0.79949E-03 Markov E=    -396.8530273     t=   242851.4
Qu      61891 E=     -394.9624614404 steps=  555 RMS= 0.96435E-03 Markov E=    -396.8530437     t=   242853.5
Qu      61892 E=     -394.0748085690 steps=  350 RMS= 0.97056E-03 Markov E=    -396.8530437     t=   242854.5
Qu      61893 E=     -385.9408519897 steps=  747 RMS= 0.86278E-03 Markov E=    -396.8530437     t=   242857.5
Qu      61894 E=     -394.5376826806 steps=  504 RMS= 0.95110E-03 Markov E=    -396.8530437     t=   242859.3
Qu      61895 E=     -385.2477494314 steps=  924 RMS= 0.95081E-03 Markov E=    -396.8530437     t=   242863.1
Qu      61896 E=     -373.5864738180 steps=  851 RMS= 0.87135E-03 Markov E=    -396.8530437     t=   242866.8
Qu      61897 E=     -392.2157521438 steps=  430 RMS= 0.97563E-03 Markov E=    -396.8530437     t=   242868.1
Qu      61898 E=     -395.4029197305 steps=  660 RMS= 0.94616E-03 Markov E=    -396.8530437     t=   242870.7
Qu      61899 E=     -395.1612099523 steps=  458 RMS= 0.92732E-03 Markov E=    -396.8530437     t=   242872.2
Qu      61900 E=     -385.9589903413 steps=  896 RMS= 0.87183E-03 Markov E=    -396.8530437     t=   242876.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      61901 E=     -381.1772730175 steps=  777 RMS= 0.90026E-03 Markov E=    -396.8530437     t=   242879.2
Qu      61902 E=     -396.8530416651 steps=  377 RMS= 0.80518E-03 Markov E=    -396.8530437     t=   242880.3
WARNING - Quench   61903  did not converge
Qu      61903 E=   404318.5182931086 steps=10000 RMS= 0.72026E-01 Markov E=    -396.8530417     t=   242937.4
Qu      61904 E=     -388.4903768589 steps=  650 RMS= 0.91885E-03 Markov E=    -396.8530417     t=   242940.0
Qu      61905 E=     -393.5560849478 steps=  917 RMS= 0.81045E-03 Markov E=    -396.8530417     t=   242943.8
Qu      61906 E=     -366.4753202079 steps=  769 RMS= 0.79445E-03 Markov E=    -396.8530417     t=   242947.0
Qu      61907 E=     -394.6471327562 steps=  580 RMS= 0.76381E-03 Markov E=    -396.8530417     t=   242949.1
Qu      61908 E=     -377.9263536739 steps=  708 RMS= 0.87820E-03 Markov E=    -396.8530417     t=   242951.9
Qu      61909 E=     -394.9624978250 steps=  598 RMS= 0.81273E-03 Markov E=    -396.8530417     t=   242954.2
Qu      61910 E=     -396.8530618810 steps=  503 RMS= 0.75148E-03 Markov E=    -396.8530417     t=   242955.9
Qu      61911 E=     -396.8530807479 steps=  494 RMS= 0.90289E-03 Markov E=    -396.8530619     t=   242957.6
Qu      61912 E=     -382.6113844562 steps=  864 RMS= 0.75984E-03 Markov E=    -396.8530807     t=   242961.3
Qu      61913 E=     -394.6471220609 steps=  434 RMS= 0.89685E-03 Markov E=    -396.8530807     t=   242962.7
Qu      61914 E=     -393.3081294687 steps=  763 RMS= 0.69678E-03 Markov E=    -396.8530807     t=   242965.8
Qu      61915 E=     -368.2262693733 steps=  708 RMS= 0.89611E-03 Markov E=    -396.8530807     t=   242968.5
Qu      61916 E=     -378.7907044780 steps=  653 RMS= 0.91048E-03 Markov E=    -396.8530807     t=   242971.0
Qu      61917 E=     -396.9952009154 steps=  508 RMS= 0.89567E-03 Markov E=    -396.8530807     t=   242972.8
Qu      61918 E=     -382.9420605287 steps= 1121 RMS= 0.81046E-03 Markov E=    -396.9952009     t=   242977.8
Qu      61919 E=     -396.9952226969 steps=  437 RMS= 0.83350E-03 Markov E=    -396.9952009     t=   242979.2
Qu      61920 E=     -397.3403935661 steps=  577 RMS= 0.93226E-03 Markov E=    -396.9952227     t=   242981.4
Qu      61921 E=     -397.3403975333 steps=  471 RMS= 0.89653E-03 Markov E=    -397.3403936     t=   242982.9
Qu      61922 E=     -373.5993510434 steps=  944 RMS= 0.89404E-03 Markov E=    -397.3403975     t=   242986.8
Qu      61923 E=     -397.3403780070 steps=  424 RMS= 0.99141E-03 Markov E=    -397.3403975     t=   242988.1
Qu      61924 E=     -378.9451487509 steps=  493 RMS= 0.95835E-03 Markov E=    -397.3403780     t=   242989.7
Qu      61925 E=     -397.3403827587 steps=  451 RMS= 0.92010E-03 Markov E=    -397.3403780     t=   242991.2
Qu      61926 E=     -385.3804001894 steps=  424 RMS= 0.87100E-03 Markov E=    -397.3403828     t=   242992.5
Qu      61927 E=     -388.2246864009 steps=  558 RMS= 0.87950E-03 Markov E=    -397.3403828     t=   242994.5
Qu      61928 E=     -394.8526514196 steps=  448 RMS= 0.98635E-03 Markov E=    -397.3403828     t=   242995.9
Qu      61929 E=     -394.8519438698 steps=  418 RMS= 0.94000E-03 Markov E=    -394.8526514     t=   242997.2
Qu      61930 E=     -394.8527255094 steps=  483 RMS= 0.97760E-03 Markov E=    -394.8519439     t=   242998.8
Qu      61931 E=     -375.5459119931 steps=  818 RMS= 0.93107E-03 Markov E=    -394.8527255     t=   243002.2
Qu      61932 E=     -394.8519631186 steps=  629 RMS= 0.80203E-03 Markov E=    -394.8527255     t=   243004.7
Qu      61933 E=     -394.3490416870 steps=  793 RMS= 0.85124E-03 Markov E=    -394.8519631     t=   243008.0
Qu      61934 E=     -387.3134227557 steps=  818 RMS= 0.85487E-03 Markov E=    -394.3490417     t=   243011.5
Qu      61935 E=     -385.2322249790 steps=  696 RMS= 0.82196E-03 Markov E=    -394.3490417     t=   243014.4
Qu      61936 E=     -367.7246185751 steps=  760 RMS= 0.88549E-03 Markov E=    -394.3490417     t=   243017.3
Qu      61937 E=     -372.4240950086 steps=  628 RMS= 0.71764E-03 Markov E=    -394.3490417     t=   243019.7
Qu      61938 E=     -394.3447246895 steps=  428 RMS= 0.92274E-03 Markov E=    -394.3490417     t=   243021.0
Qu      61939 E=     3271.2778266197 steps=  877 RMS= 0.86432E-03 Markov E=    -394.3447247     t=   243024.8
Qu      61940 E=     -368.5474988238 steps=  723 RMS= 0.71710E-03 Markov E=    -394.3447247     t=   243027.4
Qu      61941 E=     -383.8869148896 steps=  654 RMS= 0.86014E-03 Markov E=    -394.3447247     t=   243030.0
Qu      61942 E=     -394.3185796055 steps=  601 RMS= 0.82600E-03 Markov E=    -394.3447247     t=   243032.1
Qu      61943 E=     -394.1211514078 steps=  601 RMS= 0.95553E-03 Markov E=    -394.3185796     t=   243034.4
Qu      61944 E=     -389.3696394102 steps=  652 RMS= 0.98150E-03 Markov E=    -394.1211514     t=   243036.9
Qu      61945 E=     -380.9034299627 steps=  670 RMS= 0.83350E-03 Markov E=    -394.1211514     t=   243039.5
Qu      61946 E=     -394.2167119415 steps=  783 RMS= 0.95169E-03 Markov E=    -394.1211514     t=   243042.7
Qu      61947 E=     -381.7331212846 steps=  813 RMS= 0.87572E-03 Markov E=    -394.2167119     t=   243046.1
Qu      61948 E=     -379.3418032088 steps=  837 RMS= 0.77395E-03 Markov E=    -394.2167119     t=   243049.6
Qu      61949 E=     -393.8689976862 steps=  756 RMS= 0.82822E-03 Markov E=    -394.2167119     t=   243052.6
Qu      61950 E=     -393.9804676180 steps=  638 RMS= 0.97548E-03 Markov E=    -393.8689977     t=   243055.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      61951 E=     -370.5797827659 steps=  813 RMS= 0.83753E-03 Markov E=    -393.9804676     t=   243058.4
Qu      61952 E=     -393.3367044144 steps=  467 RMS= 0.96192E-03 Markov E=    -393.9804676     t=   243059.9
Qu      61953 E=     -381.8595335981 steps=  779 RMS= 0.83105E-03 Markov E=    -393.3367044     t=   243063.1
WARNING - Quench   61954  did not converge
Qu      61954 E=   996484.8720122242 steps=10000 RMS=  1.4896     Markov E=    -393.3367044     t=   243119.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61955  did not converge
Qu      61955 E=     -359.6322536204 steps=  988 RMS= 0.82808E-01 Markov E=    -393.3367044     t=   243124.4
Qu      61956 E=     -381.2572598867 steps=  684 RMS= 0.86383E-03 Markov E=    -393.3367044     t=   243127.0
Qu      61957 E=     -376.6463930455 steps=  581 RMS= 0.99306E-03 Markov E=    -393.3367044     t=   243129.2
Qu      61958 E=     -393.3367261502 steps=  486 RMS= 0.96763E-03 Markov E=    -393.3367044     t=   243130.9
Qu      61959 E=     -393.3367113006 steps=  454 RMS= 0.93620E-03 Markov E=    -393.3367262     t=   243132.3
Qu      61960 E=     -392.3733805302 steps=  603 RMS= 0.88644E-03 Markov E=    -393.3367113     t=   243134.6
Qu      61961 E=     -380.3899837159 steps=  575 RMS= 0.87727E-03 Markov E=    -392.3733805     t=   243136.7
Qu      61962 E=     -393.3367376224 steps= 1062 RMS= 0.98974E-03 Markov E=    -392.3733805     t=   243141.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   61963  did not converge
Qu      61963 E=   403317.7744627817 steps= 6536 RMS= 0.11289E-01 Markov E=    -393.3367376     t=   243177.5
Qu      61964 E=     -361.4677506003 steps=  728 RMS= 0.95813E-03 Markov E=    -393.3367376     t=   243180.9
Qu      61965 E=     -390.0639373359 steps=  659 RMS= 0.88119E-03 Markov E=    -393.3367376     t=   243183.6
Qu      61966 E=     -395.3717011165 steps=  497 RMS= 0.96522E-03 Markov E=    -390.0639373     t=   243185.3
Qu      61967 E=     -382.4293628814 steps=  807 RMS= 0.99813E-03 Markov E=    -395.3717011     t=   243188.6
Qu      61968 E=     -384.9898746243 steps=  987 RMS= 0.99866E-03 Markov E=    -395.3717011     t=   243193.0
Qu      61969 E=     -393.4748673500 steps=  837 RMS= 0.99220E-03 Markov E=    -395.3717011     t=   243196.7
Qu      61970 E=     -395.3782124183 steps=  406 RMS= 0.54960E-03 Markov E=    -395.3717011     t=   243197.9
Qu      61971 E=     -395.0292662273 steps=  760 RMS= 0.99184E-03 Markov E=    -395.3782124     t=   243201.1
Qu      61972 E=     -391.9223426916 steps=  751 RMS= 0.77834E-03 Markov E=    -395.0292662     t=   243204.2
Qu      61973 E=     -395.3005324301 steps=  747 RMS= 0.92826E-03 Markov E=    -395.0292662     t=   243207.3
Qu      61974 E=     -392.6118125602 steps=  665 RMS= 0.92806E-03 Markov E=    -395.3005324     t=   243210.0
Qu      61975 E=     -387.3229140213 steps=  816 RMS= 0.99108E-03 Markov E=    -395.3005324     t=   243213.5
Qu      61976 E=     -395.0292190135 steps=  770 RMS= 0.98565E-03 Markov E=    -395.3005324     t=   243216.8
Qu      61977 E=     -398.5168869308 steps=  578 RMS= 0.88011E-03 Markov E=    -395.0292190     t=   243219.0
Qu      61978 E=     -392.1715632651 steps=  604 RMS= 0.77206E-03 Markov E=    -398.5168869     t=   243221.3
Qu      61979 E=     -389.9881902573 steps=  703 RMS= 0.96633E-03 Markov E=    -398.5168869     t=   243224.1
Qu      61980 E=     -384.8675326766 steps=  635 RMS= 0.93989E-03 Markov E=    -398.5168869     t=   243226.6
Qu      61981 E=     -392.2443481395 steps=  676 RMS= 0.96396E-03 Markov E=    -398.5168869     t=   243229.4
Qu      61982 E=     -393.0908597963 steps=  450 RMS= 0.63841E-03 Markov E=    -398.5168869     t=   243230.9
Qu      61983 E=     -394.1367852077 steps=  779 RMS= 0.69264E-03 Markov E=    -398.5168869     t=   243234.1
Qu      61984 E=     -393.9223945871 steps=  718 RMS= 0.80752E-03 Markov E=    -398.5168869     t=   243237.0
Qu      61985 E=     -398.5168495275 steps=  339 RMS= 0.80948E-03 Markov E=    -398.5168869     t=   243238.0
Qu      61986 E=     -398.5168851161 steps=  407 RMS= 0.96523E-03 Markov E=    -398.5168495     t=   243239.2
Qu      61987 E=     -385.7917467232 steps=  784 RMS= 0.85952E-03 Markov E=    -398.5168851     t=   243242.4
Qu      61988 E=     -390.8160476983 steps=  481 RMS= 0.99216E-03 Markov E=    -398.5168851     t=   243244.1
Qu      61989 E=     -396.0088016047 steps=  667 RMS= 0.98662E-03 Markov E=    -398.5168851     t=   243246.8
Qu      61990 E=     -398.5169045859 steps=  456 RMS= 0.79846E-03 Markov E=    -398.5168851     t=   243248.3
WARNING - Quench   61991  did not converge
Qu      61991 E=   971445.1966587959 steps=10000 RMS= 0.12594     Markov E=    -398.5169046     t=   243305.3
Qu      61992 E=     -395.0292427762 steps=  461 RMS= 0.82560E-03 Markov E=    -398.5169046     t=   243306.8
Qu      61993 E=     -384.6402062632 steps=  795 RMS= 0.82799E-03 Markov E=    -398.5169046     t=   243310.2
Qu      61994 E=     -396.8964873393 steps=  512 RMS= 0.98901E-03 Markov E=    -398.5169046     t=   243312.0
Qu      61995 E=     -381.4839242762 steps=  855 RMS= 0.51133E-03 Markov E=    -396.8964873     t=   243315.6
Qu      61996 E=     -387.3599110830 steps=  469 RMS= 0.94009E-03 Markov E=    -396.8964873     t=   243317.1
Qu      61997 E=     -383.9453531864 steps=  522 RMS= 0.69222E-03 Markov E=    -396.8964873     t=   243319.1
Qu      61998 E=     -390.9934114790 steps=  656 RMS= 0.98394E-03 Markov E=    -396.8964873     t=   243321.6
Qu      61999 E=     -396.8964544784 steps=  374 RMS= 0.86897E-03 Markov E=    -396.8964873     t=   243322.7
Qu      62000 E=     -381.8505555040 steps=  597 RMS= 0.98733E-03 Markov E=    -396.8964545     t=   243325.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      62001 E=     -382.1336268710 steps=  795 RMS= 0.95413E-03 Markov E=    -396.8964545     t=   243328.5
Qu      62002 E=     -394.8572807988 steps=  816 RMS= 0.96981E-03 Markov E=    -396.8964545     t=   243332.0
Qu      62003 E=     -395.7545971285 steps=  824 RMS= 0.90732E-03 Markov E=    -396.8964545     t=   243335.6
Qu      62004 E=     -388.2664624917 steps=  940 RMS= 0.97553E-03 Markov E=    -395.7545971     t=   243339.7
Qu      62005 E=     -395.6966090216 steps=  781 RMS= 0.64529E-03 Markov E=    -395.7545971     t=   243342.9
Qu      62006 E=     -383.2720438024 steps=  596 RMS= 0.96281E-03 Markov E=    -395.6966090     t=   243345.2
Qu      62007 E=     -395.7355756834 steps=  536 RMS= 0.89720E-03 Markov E=    -395.6966090     t=   243347.1
Qu      62008 E=     -392.7926170064 steps=  505 RMS= 0.96039E-03 Markov E=    -395.7355757     t=   243348.9
Qu      62009 E=     -387.8181876866 steps=  969 RMS= 0.71946E-03 Markov E=    -395.7355757     t=   243353.3
Qu      62010 E=     -400.4985859712 steps=  348 RMS= 0.93383E-03 Markov E=    -395.7355757     t=   243354.3
Qu      62011 E=     -386.1256240670 steps=  943 RMS= 0.93630E-03 Markov E=    -400.4985860     t=   243358.3
Qu      62012 E=     -384.4374933581 steps=  714 RMS= 0.97556E-03 Markov E=    -400.4985860     t=   243361.1
Qu      62013 E=     -395.7354130648 steps=  717 RMS= 0.79645E-03 Markov E=    -400.4985860     t=   243364.1
Qu      62014 E=     -397.2655398126 steps=  410 RMS= 0.93401E-03 Markov E=    -400.4985860     t=   243365.3
Qu      62015 E=     -400.4985736960 steps=  360 RMS= 0.89026E-03 Markov E=    -400.4985860     t=   243366.4
Qu      62016 E=     -384.3520411033 steps=  740 RMS= 0.73148E-03 Markov E=    -400.4985737     t=   243369.4
Qu      62017 E=     -385.5334293638 steps=  536 RMS= 0.99459E-03 Markov E=    -400.4985737     t=   243371.3
Qu      62018 E=     -391.0676257831 steps=  486 RMS= 0.95142E-03 Markov E=    -400.4985737     t=   243373.0
Qu      62019 E=     -393.7133344487 steps=  709 RMS= 0.96422E-03 Markov E=    -400.4985737     t=   243375.8
Qu      62020 E=     -389.4938885026 steps=  685 RMS= 0.96976E-03 Markov E=    -400.4985737     t=   243378.5
Qu      62021 E=     -395.7355770628 steps=  550 RMS= 0.99944E-03 Markov E=    -400.4985737     t=   243380.4
Qu      62022 E=     -395.7355678515 steps=  690 RMS= 0.90764E-03 Markov E=    -400.4985737     t=   243383.2
Qu      62023 E=     -395.9692771896 steps=  451 RMS= 0.98452E-03 Markov E=    -400.4985737     t=   243384.7
Qu      62024 E=     -385.7523360351 steps= 1100 RMS= 0.84119E-03 Markov E=    -400.4985737     t=   243389.7
Qu      62025 E=     -395.7355838531 steps=  676 RMS= 0.68414E-03 Markov E=    -400.4985737     t=   243392.4
Qu      62026 E=     -400.4985839209 steps=  312 RMS= 0.80935E-03 Markov E=    -400.4985737     t=   243393.2
Qu      62027 E=     -395.4233256167 steps=  579 RMS= 0.75028E-03 Markov E=    -400.4985839     t=   243395.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62028  did not converge
Qu      62028 E=   418589.4157685933 steps= 8534 RMS= 0.21169E-02 Markov E=    -400.4985839     t=   243443.6
Qu      62029 E=     -386.4709252420 steps=  869 RMS= 0.91055E-03 Markov E=    -400.4985839     t=   243447.3
Qu      62030 E=     -378.5655909786 steps=  608 RMS= 0.78519E-03 Markov E=    -400.4985839     t=   243449.6
Qu      62031 E=     -395.1531353808 steps=  623 RMS= 0.90661E-03 Markov E=    -400.4985839     t=   243452.0
Qu      62032 E=     -396.8964892376 steps=  482 RMS= 0.99896E-03 Markov E=    -400.4985839     t=   243453.7
Qu      62033 E=     -401.7601481505 steps=  428 RMS= 0.98106E-03 Markov E=    -400.4985839     t=   243455.1
Qu      62034 E=     -396.9952406055 steps=  497 RMS= 0.84446E-03 Markov E=    -401.7601482     t=   243456.8
Qu      62035 E=     -385.8303375007 steps=  645 RMS= 0.93125E-03 Markov E=    -401.7601482     t=   243459.3
Qu      62036 E=     -389.0478949688 steps=  748 RMS= 0.82612E-03 Markov E=    -401.7601482     t=   243462.5
Qu      62037 E=     -394.9010318954 steps=  665 RMS= 0.94524E-03 Markov E=    -401.7601482     t=   243465.1
Qu      62038 E=     -397.5867474398 steps=  630 RMS= 0.97671E-03 Markov E=    -401.7601482     t=   243467.6
Qu      62039 E=     -401.7601582235 steps=  384 RMS= 0.87509E-03 Markov E=    -401.7601482     t=   243468.7
Qu      62040 E=     -391.1294862445 steps=  645 RMS= 0.91547E-03 Markov E=    -401.7601582     t=   243471.2
Qu      62041 E=     -393.7321737647 steps=  510 RMS= 0.89325E-03 Markov E=    -401.7601582     t=   243473.0
Qu      62042 E=     -394.9011115082 steps=  458 RMS= 0.99722E-03 Markov E=    -401.7601582     t=   243474.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62043  did not converge
Qu      62043 E=   705999.5585203780 steps= 8097 RMS= 0.75186E-02 Markov E=    -401.7601582     t=   243509.6
Qu      62044 E=     -389.8397423167 steps=  957 RMS= 0.59300E-03 Markov E=    -401.7601582     t=   243513.1
Qu      62045 E=     -401.7601250054 steps=  314 RMS= 0.94317E-03 Markov E=    -401.7601582     t=   243513.9
Qu      62046 E=     -396.9952393929 steps=  408 RMS= 0.95577E-03 Markov E=    -401.7601250     t=   243515.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62047  did not converge
Qu      62047 E=   971909.1500682365 steps= 9328 RMS= 0.12080E-01 Markov E=    -401.7601250     t=   243555.8
Qu      62048 E=     -386.5583041738 steps=  831 RMS= 0.87413E-03 Markov E=    -401.7601250     t=   243558.8
Qu      62049 E=     -379.3447067715 steps=  735 RMS= 0.71398E-03 Markov E=    -401.7601250     t=   243561.3
Qu      62050 E=     -385.1347991200 steps=  583 RMS= 0.98587E-03 Markov E=    -401.7601250     t=   243563.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      62051 E=     -396.9952249678 steps=  408 RMS= 0.99747E-03 Markov E=    -401.7601250     t=   243564.2
Qu      62052 E=     -392.0970588668 steps=  338 RMS= 0.84302E-03 Markov E=    -401.7601250     t=   243565.1
Qu      62053 E=     -382.5455351982 steps=  563 RMS= 0.92645E-03 Markov E=    -401.7601250     t=   243566.8
Qu      62054 E=     -393.9622777385 steps=  500 RMS= 0.97640E-03 Markov E=    -401.7601250     t=   243568.3
Qu      62055 E=     -400.4985730191 steps=  370 RMS= 0.95045E-03 Markov E=    -401.7601250     t=   243569.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62056  did not converge
Qu      62056 E=     2670.2406684290 steps=   84 RMS=  5873.2     Markov E=    -401.7601250     t=   243570.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      62057 E=     -386.8042406310 steps=  459 RMS= 0.96001E-03 Markov E=    -401.7601250     t=   243571.4
Qu      62058 E=     -401.7601303852 steps=  297 RMS= 0.90430E-03 Markov E=    -401.7601250     t=   243572.1
Qu      62059 E=     -396.8172032680 steps=  461 RMS= 0.90238E-03 Markov E=    -401.7601304     t=   243573.5
Qu      62060 E=     -392.4228213186 steps=  574 RMS= 0.91003E-03 Markov E=    -401.7601304     t=   243575.3
Qu      62061 E=     -395.1245030359 steps=  733 RMS= 0.69900E-03 Markov E=    -401.7601304     t=   243577.8
Qu      62062 E=     -388.5075929699 steps=  664 RMS= 0.68549E-03 Markov E=    -401.7601304     t=   243580.0
Qu      62063 E=     -398.1310618080 steps=  625 RMS= 0.85934E-03 Markov E=    -401.7601304     t=   243582.0
Qu      62064 E=     -390.3771019558 steps=  920 RMS= 0.82501E-03 Markov E=    -401.7601304     t=   243585.1
Qu      62065 E=     -390.3540568920 steps=  906 RMS= 0.97685E-03 Markov E=    -401.7601304     t=   243588.4
Qu      62066 E=     -390.8710958739 steps=  520 RMS= 0.98293E-03 Markov E=    -401.7601304     t=   243590.0
WARNING - Quench   62067  did not converge
Qu      62067 E=   971360.4881401028 steps=10000 RMS= 0.26011E-01 Markov E=    -401.7601304     t=   243634.0
Qu      62068 E=     -396.9952257313 steps=  485 RMS= 0.95162E-03 Markov E=    -401.7601304     t=   243635.4
Qu      62069 E=     -392.1164946757 steps=  687 RMS= 0.93007E-03 Markov E=    -401.7601304     t=   243637.6
Qu      62070 E=     -396.9951669611 steps=  735 RMS= 0.88465E-03 Markov E=    -401.7601304     t=   243640.1
Qu      62071 E=     2094.5168313338 steps=  861 RMS= 0.89312E-03 Markov E=    -401.7601304     t=   243643.2
Qu      62072 E=     -391.4776142344 steps=  735 RMS= 0.87094E-03 Markov E=    -401.7601304     t=   243645.7
Qu      62073 E=     -394.9010959137 steps=  488 RMS= 0.85660E-03 Markov E=    -401.7601304     t=   243647.2
Qu      62074 E=     -393.9622833848 steps=  480 RMS= 0.84228E-03 Markov E=    -401.7601304     t=   243648.6
Qu      62075 E=     -395.0642343221 steps=  624 RMS= 0.60083E-03 Markov E=    -401.7601304     t=   243650.6
Qu      62076 E=     -394.9334700717 steps=  769 RMS= 0.74816E-03 Markov E=    -401.7601304     t=   243653.2
Qu      62077 E=     -385.7624777453 steps=  711 RMS= 0.71139E-03 Markov E=    -394.9334701     t=   243655.7
Qu      62078 E=     -396.8171839502 steps=  427 RMS= 0.96196E-03 Markov E=    -394.9334701     t=   243656.9
Qu      62079 E=     2108.0498074744 steps=  489 RMS= 0.99212E-03 Markov E=    -396.8171840     t=   243658.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62080  did not converge
Qu      62080 E=     -391.5964615946 steps=  988 RMS= 0.67860E-02 Markov E=    -396.8171840     t=   243662.1
Qu      62081 E=     -391.0884196189 steps=  795 RMS= 0.79940E-03 Markov E=    -396.8171840     t=   243664.9
Qu      62082 E=     -379.2553953846 steps=  875 RMS= 0.67457E-03 Markov E=    -396.8171840     t=   243668.0
Qu      62083 E=     -398.2650374092 steps=  467 RMS= 0.79767E-03 Markov E=    -396.8171840     t=   243669.3
Qu      62084 E=     -398.2650057613 steps=  409 RMS= 0.94810E-03 Markov E=    -398.2650374     t=   243670.4
Qu      62085 E=     -398.2650255360 steps=  828 RMS= 0.67124E-03 Markov E=    -398.2650058     t=   243673.4
Qu      62086 E=     -395.0363324533 steps=  685 RMS= 0.79193E-03 Markov E=    -398.2650255     t=   243675.7
Qu      62087 E=     -398.2650176759 steps=  824 RMS= 0.71875E-03 Markov E=    -398.2650255     t=   243678.6
Qu      62088 E=     -391.6908309838 steps=  704 RMS= 0.82165E-03 Markov E=    -398.2650177     t=   243681.0
Qu      62089 E=     -401.7601548029 steps=  505 RMS= 0.97146E-03 Markov E=    -398.2650177     t=   243682.5
WARNING - Quench   62090  did not converge
Qu      62090 E=  1014862.7723291960 steps=10000 RMS= 0.65480     Markov E=    -401.7601548     t=   243727.2
Qu      62091 E=     -391.6549321436 steps=  427 RMS= 0.90113E-03 Markov E=    -401.7601548     t=   243728.4
Qu      62092 E=     -396.0771167753 steps=  401 RMS= 0.92440E-03 Markov E=    -401.7601548     t=   243729.5
Qu      62093 E=     -401.7601265088 steps=  325 RMS= 0.94720E-03 Markov E=    -401.7601548     t=   243730.4
Qu      62094 E=     -405.1282200419 steps=  697 RMS= 0.84617E-03 Markov E=    -401.7601265     t=   243732.7
Qu      62095 E=     -389.0662060062 steps=  412 RMS= 0.95553E-03 Markov E=    -405.1282200     t=   243733.8
Qu      62096 E=     -405.1282063056 steps=  573 RMS= 0.91326E-03 Markov E=    -405.1282200     t=   243735.6
Qu      62097 E=     -379.6939114506 steps=  885 RMS= 0.83556E-03 Markov E=    -405.1282063     t=   243738.8
Qu      62098 E=     -405.1398928651 steps=  550 RMS= 0.88175E-03 Markov E=    -405.1282063     t=   243740.5
Qu      62099 E=     -383.9832563282 steps=  737 RMS= 0.91922E-03 Markov E=    -405.1398929     t=   243743.0
Qu      62100 E=     -401.0333864732 steps=  640 RMS= 0.92654E-03 Markov E=    -405.1398929     t=   243745.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench   62101  did not converge
Qu      62101 E=  1032271.3613978730 steps=10000 RMS=  7.2683     Markov E=    -401.0333865     t=   243789.4
Qu      62102 E=     -394.0938265696 steps=  695 RMS= 0.86118E-03 Markov E=    -401.0333865     t=   243791.8
Qu      62103 E=     -395.4619583417 steps=  533 RMS= 0.79153E-03 Markov E=    -401.0333865     t=   243793.4
Qu      62104 E=     -386.1526442133 steps=  520 RMS= 0.74785E-03 Markov E=    -401.0333865     t=   243795.0
Qu      62105 E=     -401.0334936236 steps=  678 RMS= 0.81787E-03 Markov E=    -401.0333865     t=   243797.3
Qu      62106 E=     -394.9185483961 steps=  854 RMS= 0.91480E-03 Markov E=    -401.0334936     t=   243800.3
Qu      62107 E=     -405.1437575424 steps=  388 RMS= 0.80254E-03 Markov E=    -401.0334936     t=   243801.4
Qu      62108 E=     -390.7597211085 steps=  472 RMS= 0.92216E-03 Markov E=    -405.1437575     t=   243802.8
Qu      62109 E=     -393.4082454107 steps=  702 RMS= 0.50569E-03 Markov E=    -405.1437575     t=   243805.1
WARNING - Quench   62110  did not converge
Qu      62110 E=  2740819.5243956130 steps=10000 RMS=  2.1103     Markov E=    -405.1437575     t=   243849.1
Qu      62111 E=     -405.1398737632 steps=  370 RMS= 0.98908E-03 Markov E=    -405.1437575     t=   243850.1
Qu      62112 E=     -376.9419257007 steps=  935 RMS= 0.64335E-03 Markov E=    -405.1398738     t=   243853.5
Qu      62113 E=     -391.6417547790 steps=  726 RMS= 0.75503E-03 Markov E=    -405.1398738     t=   243856.0
Qu      62114 E=     -405.1398922094 steps=  399 RMS= 0.92864E-03 Markov E=    -405.1398738     t=   243857.1
Qu      62115 E=     -401.0334820712 steps=  425 RMS= 0.94236E-03 Markov E=    -405.1398922     t=   243858.3
Qu      62116 E=     -391.9309655393 steps=  593 RMS= 0.65695E-03 Markov E=    -405.1398922     t=   243860.2
Qu      62117 E=     -395.6503055742 steps=  732 RMS= 0.88770E-03 Markov E=    -405.1398922     t=   243862.7
Qu      62118 E=     -401.0343547178 steps=  811 RMS= 0.83837E-03 Markov E=    -405.1398922     t=   243865.5
Qu      62119 E=     -381.5022506074 steps=  507 RMS= 0.95955E-03 Markov E=    -405.1398922     t=   243867.0
Qu      62120 E=     -401.0545098548 steps=  719 RMS= 0.89713E-03 Markov E=    -405.1398922     t=   243869.4
Qu      62121 E=     -405.1398852194 steps=  429 RMS= 0.95429E-03 Markov E=    -405.1398922     t=   243870.6
Qu      62122 E=     -401.0334857451 steps=  512 RMS= 0.88848E-03 Markov E=    -405.1398852     t=   243872.2
Qu      62123 E=     -401.0334962129 steps=  562 RMS= 0.73006E-03 Markov E=    -405.1398852     t=   243873.9
Qu      62124 E=     -391.7161757640 steps=  850 RMS= 0.99649E-03 Markov E=    -405.1398852     t=   243877.0
Qu      62125 E=     -385.2210389308 steps=  693 RMS= 0.98823E-03 Markov E=    -405.1398852     t=   243879.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62126  did not converge
Qu      62126 E=     -393.8634897317 steps=  982 RMS= 0.90362E-02 Markov E=    -405.1398852     t=   243882.9
Qu      62127 E=     -401.0334886141 steps=  518 RMS= 0.73690E-03 Markov E=    -405.1398852     t=   243884.5
Qu      62128 E=     -401.0334794903 steps=  556 RMS= 0.99309E-03 Markov E=    -405.1398852     t=   243886.2
Qu      62129 E=     -405.5670278268 steps=  494 RMS= 0.90321E-03 Markov E=    -405.1398852     t=   243887.7
Qu      62130 E=     -383.4958745375 steps=  821 RMS= 0.92640E-03 Markov E=    -405.5670278     t=   243890.6
Qu      62131 E=     -400.4301811748 steps=  542 RMS= 0.99949E-03 Markov E=    -405.5670278     t=   243892.3
Qu      62132 E=     -384.0370379257 steps=  820 RMS= 0.91632E-03 Markov E=    -405.5670278     t=   243895.0
Qu      62133 E=     -398.8030316826 steps= 1330 RMS= 0.90230E-03 Markov E=    -405.5670278     t=   243899.9
Qu      62134 E=     -392.6427696902 steps=  440 RMS= 0.97629E-03 Markov E=    -405.5670278     t=   243901.1
Qu      62135 E=     -401.7601175001 steps=  662 RMS= 0.83245E-03 Markov E=    -405.5670278     t=   243903.3
Qu      62136 E=     -401.7147116472 steps=  982 RMS= 0.86754E-03 Markov E=    -405.5670278     t=   243906.8
Qu      62137 E=     -405.5670428932 steps=  568 RMS= 0.86975E-03 Markov E=    -405.5670278     t=   243908.6
Qu      62138 E=     -386.3418455950 steps=  600 RMS= 0.85334E-03 Markov E=    -405.5670429     t=   243910.6
Qu      62139 E=     -390.3813243907 steps=  508 RMS= 0.91497E-03 Markov E=    -405.5670429     t=   243912.1
Qu      62140 E=     -401.1396770718 steps=  509 RMS= 0.95210E-03 Markov E=    -405.5670429     t=   243913.6
Qu      62141 E=     -401.1396914569 steps=  669 RMS= 0.96960E-03 Markov E=    -405.5670429     t=   243915.9
Qu      62142 E=     -401.7601154575 steps=  555 RMS= 0.80822E-03 Markov E=    -405.5670429     t=   243917.7
Qu      62143 E=     -401.1396293651 steps=  485 RMS= 0.96241E-03 Markov E=    -405.5670429     t=   243919.2
Qu      62144 E=     -388.2706255216 steps=  786 RMS= 0.84819E-03 Markov E=    -405.5670429     t=   243921.9
Qu      62145 E=     -391.1165561974 steps=  403 RMS= 0.85196E-03 Markov E=    -405.5670429     t=   243923.1
Qu      62146 E=     -382.8270086079 steps=  523 RMS= 0.90934E-03 Markov E=    -405.5670429     t=   243924.6
Qu      62147 E=     -401.1396531885 steps=  742 RMS= 0.72531E-03 Markov E=    -405.5670429     t=   243927.2
Qu      62148 E=     -401.1396351634 steps=  653 RMS= 0.93117E-03 Markov E=    -405.5670429     t=   243929.4
Qu      62149 E=     -401.7601363010 steps=  484 RMS= 0.97646E-03 Markov E=    -405.5670429     t=   243930.8
Qu      62150 E=     -372.1097743161 steps=  789 RMS= 0.96216E-03 Markov E=    -405.5670429     t=   243933.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      62151 E=     -399.1394672303 steps=  367 RMS= 0.87805E-03 Markov E=    -405.5670429     t=   243934.5
Qu      62152 E=     -386.8397186114 steps=  485 RMS= 0.85519E-03 Markov E=    -405.5670429     t=   243935.9
Qu      62153 E=     -401.7601449915 steps=  569 RMS= 0.60417E-03 Markov E=    -405.5670429     t=   243937.7
Qu      62154 E=     -392.6076678979 steps=  471 RMS= 0.88612E-03 Markov E=    -405.5670429     t=   243939.1
Qu      62155 E=     -398.1310743774 steps=  418 RMS= 0.85852E-03 Markov E=    -405.5670429     t=   243940.2
Qu      62156 E=     -401.7604191932 steps=  622 RMS= 0.93356E-03 Markov E=    -405.5670429     t=   243942.3
Qu      62157 E=     -388.7838085019 steps=  658 RMS= 0.92942E-03 Markov E=    -405.5670429     t=   243944.4
Qu      62158 E=     -395.3385902161 steps=  700 RMS= 0.95082E-03 Markov E=    -405.5670429     t=   243946.8
Qu      62159 E=     -386.6697260597 steps=  933 RMS= 0.76262E-03 Markov E=    -405.5670429     t=   243950.1
Qu      62160 E=     -390.7096311398 steps=  928 RMS= 0.47056E-03 Markov E=    -405.5670429     t=   243953.5
Qu      62161 E=     -386.3587952009 steps=  489 RMS= 0.88808E-03 Markov E=    -405.5670429     t=   243954.8
Qu      62162 E=     -392.3462956443 steps=  527 RMS= 0.94314E-03 Markov E=    -405.5670429     t=   243956.5
Qu      62163 E=     -401.1604731892 steps=  498 RMS= 0.96336E-03 Markov E=    -405.5670429     t=   243958.0
Qu      62164 E=     -401.8998389341 steps=  525 RMS= 0.89424E-03 Markov E=    -405.5670429     t=   243959.6
Qu      62165 E=     -405.5670221399 steps=  400 RMS= 0.98723E-03 Markov E=    -405.5670429     t=   243960.7
Qu      62166 E=   418583.8281153630 steps= 6766 RMS= 0.99222E-03 Markov E=    -405.5670221     t=   243990.7
Qu      62167 E=     -393.5921471728 steps=  981 RMS= 0.64613E-03 Markov E=    -405.5670221     t=   243994.2
Qu      62168 E=     -406.1765440595 steps=  421 RMS= 0.92770E-03 Markov E=    -405.5670221     t=   243995.4
Qu      62169 E=     -402.6222509516 steps=  559 RMS= 0.98393E-03 Markov E=    -406.1765441     t=   243997.2
Qu      62170 E=     -391.7689578121 steps=  567 RMS= 0.88348E-03 Markov E=    -406.1765441     t=   243999.0
Qu      62171 E=     -390.7095432557 steps=  902 RMS= 0.80588E-03 Markov E=    -406.1765441     t=   244002.2
Qu      62172 E=     -383.3062410165 steps=  620 RMS= 0.89340E-03 Markov E=    -406.1765441     t=   244004.2
Qu      62173 E=     -388.5940294968 steps=  510 RMS= 0.98817E-03 Markov E=    -406.1765441     t=   244005.8
Qu      62174 E=     -389.9414976647 steps=  738 RMS= 0.79907E-03 Markov E=    -406.1765441     t=   244008.3
Qu      62175 E=     -385.0492454332 steps=  733 RMS= 0.82637E-03 Markov E=    -406.1765441     t=   244010.8
Qu      62176 E=     -400.7314663772 steps=  856 RMS= 0.85845E-03 Markov E=    -406.1765441     t=   244013.8
Qu      62177 E=     -394.0779104774 steps=  606 RMS= 0.88149E-03 Markov E=    -406.1765441     t=   244015.7
Qu      62178 E=     -392.6666913590 steps=  492 RMS= 0.94032E-03 Markov E=    -406.1765441     t=   244017.2
Qu      62179 E=     -388.1031159365 steps=  538 RMS= 0.96558E-03 Markov E=    -406.1765441     t=   244018.8
Qu      62180 E=     -406.1765322757 steps=  418 RMS= 0.98601E-03 Markov E=    -406.1765441     t=   244019.9
Qu      62181 E=     -405.9368511889 steps=  652 RMS= 0.99797E-03 Markov E=    -406.1765323     t=   244022.1
Qu      62182 E=     -405.9368803460 steps=  363 RMS= 0.97096E-03 Markov E=    -405.9368512     t=   244023.1
Qu      62183 E=     -383.6920660846 steps=  654 RMS= 0.72910E-03 Markov E=    -405.9368803     t=   244025.3
Qu      62184 E=     -394.5129417893 steps=  764 RMS= 0.61225E-03 Markov E=    -405.9368803     t=   244027.9
Qu      62185 E=     -405.9372758114 steps=  548 RMS= 0.97884E-03 Markov E=    -405.9368803     t=   244029.6
Qu      62186 E=     -390.7095272905 steps=  861 RMS= 0.96113E-03 Markov E=    -405.9372758     t=   244032.7
Qu      62187 E=     -401.5915837067 steps= 1047 RMS= 0.69463E-03 Markov E=    -405.9372758     t=   244036.5
Qu      62188 E=     -405.9368891039 steps=  626 RMS= 0.95320E-03 Markov E=    -405.9372758     t=   244038.6
Qu      62189 E=     -387.2847281519 steps=  647 RMS= 0.96813E-03 Markov E=    -405.9368891     t=   244040.7
Qu      62190 E=     -401.3348493602 steps=  788 RMS= 0.95686E-03 Markov E=    -405.9368891     t=   244043.5
Qu      62191 E=     -401.0401034656 steps=  796 RMS= 0.96730E-03 Markov E=    -405.9368891     t=   244046.2
Qu      62192 E=     -401.0355568420 steps=  541 RMS= 0.79493E-03 Markov E=    -405.9368891     t=   244047.9
Qu      62193 E=     -405.9368805227 steps=  347 RMS= 0.97451E-03 Markov E=    -405.9368891     t=   244048.8
Qu      62194 E=     -401.5915581451 steps=  600 RMS= 0.97000E-03 Markov E=    -405.9368805     t=   244050.8
Qu      62195 E=     -370.5659600844 steps=  861 RMS= 0.87278E-03 Markov E=    -405.9368805     t=   244053.8
Qu      62196 E=     -401.5943896274 steps=  983 RMS= 0.83506E-03 Markov E=    -405.9368805     t=   244057.4
Qu      62197 E=     -404.6961278947 steps=  422 RMS= 0.93959E-03 Markov E=    -405.9368805     t=   244058.5
Qu      62198 E=     -391.7122439222 steps=  943 RMS= 0.84016E-03 Markov E=    -405.9368805     t=   244062.0
Qu      62199 E=     -401.5084507832 steps=  851 RMS= 0.90171E-03 Markov E=    -405.9368805     t=   244065.0
Qu      62200 E=     -393.1802302378 steps=  798 RMS= 0.98515E-03 Markov E=    -405.9368805     t=   244067.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      62201 E=     -401.5970466388 steps=  691 RMS= 0.96197E-03 Markov E=    -405.9368805     t=   244070.2
Qu      62202 E=     -406.4911466441 steps=  395 RMS= 0.93390E-03 Markov E=    -405.9368805     t=   244071.2
Qu      62203 E=     -406.4911495073 steps=  462 RMS= 0.93946E-03 Markov E=    -406.4911466     t=   244072.6
Qu      62204 E=     -396.0602458170 steps=  951 RMS= 0.98956E-03 Markov E=    -406.4911495     t=   244075.9
Qu      62205 E=     -389.7831455812 steps=  478 RMS= 0.95770E-03 Markov E=    -406.4911495     t=   244077.3
Qu      62206 E=   147674.4625385806 steps= 4691 RMS= 0.72435E-03 Markov E=    -406.4911495     t=   244098.1
Qu      62207 E=     -406.4911363476 steps=  315 RMS= 0.92991E-03 Markov E=    -406.4911495     t=   244098.9
Qu      62208 E=     -401.5915704214 steps=  469 RMS= 0.89853E-03 Markov E=    -406.4911363     t=   244100.3
Qu      62209 E=   148764.5520677592 steps= 4287 RMS= 0.98292E-03 Markov E=    -406.4911363     t=   244118.7
Qu      62210 E=     -388.3922759113 steps=  804 RMS= 0.60985E-03 Markov E=    -406.4911363     t=   244121.5
Qu      62211 E=     -387.6276001559 steps=  737 RMS= 0.96195E-03 Markov E=    -406.4911363     t=   244124.1
Qu      62212 E=     3328.1254210128 steps= 1125 RMS= 0.57069E-03 Markov E=    -406.4911363     t=   244128.5
Qu      62213 E=     -392.9619901873 steps=  661 RMS= 0.96469E-03 Markov E=    -406.4911363     t=   244130.7
Qu      62214 E=     -403.4774842450 steps=  351 RMS= 0.99351E-03 Markov E=    -406.4911363     t=   244131.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62215  did not converge
Qu      62215 E=   417105.6633204701 steps=  129 RMS=  121.74     Markov E=    -406.4911363     t=   244132.5
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      62216 E=     -406.4911519040 steps=  502 RMS= 0.83273E-03 Markov E=    -406.4911363     t=   244134.0
Qu      62217 E=     -401.5915425090 steps=  452 RMS= 0.97188E-03 Markov E=    -406.4911519     t=   244135.4
Qu      62218 E=     -394.0631528434 steps=  698 RMS= 0.81902E-03 Markov E=    -406.4911519     t=   244137.8
Qu      62219 E=     -391.3019342725 steps=  443 RMS= 0.76919E-03 Markov E=    -406.4911519     t=   244139.2
Qu      62220 E=     -406.4911648113 steps=  373 RMS= 0.75048E-03 Markov E=    -406.4911519     t=   244140.2
Qu      62221 E=     -402.1735040125 steps=  444 RMS= 0.80817E-03 Markov E=    -406.4911648     t=   244141.5
Qu      62222 E=     -399.9260124294 steps=  841 RMS= 0.79315E-03 Markov E=    -406.4911648     t=   244144.5
Qu      62223 E=     -384.9916352673 steps=  659 RMS= 0.82758E-03 Markov E=    -406.4911648     t=   244146.6
Qu      62224 E=     -388.5627023889 steps=  666 RMS= 0.90742E-03 Markov E=    -406.4911648     t=   244148.8
Qu      62225 E=     -395.0381294136 steps=  567 RMS= 0.87656E-03 Markov E=    -406.4911648     t=   244150.6
Qu      62226 E=     -401.5242934700 steps=  885 RMS= 0.69345E-03 Markov E=    -406.4911648     t=   244153.7
Qu      62227 E=     -401.5915539611 steps=  536 RMS= 0.92572E-03 Markov E=    -406.4911648     t=   244155.4
Qu      62228 E=     -401.5923371791 steps=  762 RMS= 0.95888E-03 Markov E=    -406.4911648     t=   244158.1
Qu      62229 E=     -389.6953000997 steps=  680 RMS= 0.66255E-03 Markov E=    -406.4911648     t=   244160.4
Qu      62230 E=     -398.3400491923 steps=  890 RMS= 0.85760E-03 Markov E=    -406.4911648     t=   244163.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62231  did not converge
Qu      62231 E=   407364.1259483148 steps= 6882 RMS= 0.72036E-02 Markov E=    -406.4911648     t=   244195.0
Qu      62232 E=     -388.7140807679 steps=  718 RMS= 0.65687E-03 Markov E=    -406.4911648     t=   244197.5
Qu      62233 E=     -401.5940896482 steps=  926 RMS= 0.94559E-03 Markov E=    -406.4911648     t=   244201.0
Qu      62234 E=     -401.5915743394 steps=  550 RMS= 0.96165E-03 Markov E=    -406.4911648     t=   244202.7
Qu      62235 E=     -406.4910474140 steps=  283 RMS= 0.99184E-03 Markov E=    -406.4911648     t=   244203.4
Qu      62236 E=     -403.1233496080 steps=  387 RMS= 0.86052E-03 Markov E=    -406.4910474     t=   244204.5
Qu      62237 E=     -377.0452341198 steps=  717 RMS= 0.94095E-03 Markov E=    -406.4910474     t=   244207.0
Qu      62238 E=     -403.1468927783 steps=  380 RMS= 0.82401E-03 Markov E=    -406.4910474     t=   244208.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62239  did not converge
Qu      62239 E=   557879.3674879683 steps= 5167 RMS= 0.37109E-02 Markov E=    -406.4910474     t=   244231.8
Qu      62240 E=     -406.4911318724 steps=  412 RMS= 0.98043E-03 Markov E=    -406.4910474     t=   244233.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62241  did not converge
Qu      62241 E=   557871.1684340213 steps= 5455 RMS= 0.11320E-01 Markov E=    -406.4911319     t=   244258.2
Qu      62242 E=     -388.8572219116 steps=  601 RMS= 0.80262E-03 Markov E=    -406.4911319     t=   244260.2
Qu      62243 E=     -406.4911577226 steps=  543 RMS= 0.89972E-03 Markov E=    -406.4911319     t=   244261.9
Qu      62244 E=     -406.4911504750 steps=  393 RMS= 0.87752E-03 Markov E=    -406.4911577     t=   244262.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62245  did not converge
Qu      62245 E=   912838.5872607819 steps= 8661 RMS= 0.27492E-01 Markov E=    -406.4911505     t=   244302.4
Qu      62246 E=     -406.4911417331 steps=  384 RMS= 0.96007E-03 Markov E=    -406.4911505     t=   244303.5
Qu      62247 E=     -396.0615551754 steps=  499 RMS= 0.94763E-03 Markov E=    -406.4911417     t=   244305.0
Qu      62248 E=     -406.0427708658 steps=  395 RMS= 0.95027E-03 Markov E=    -406.4911417     t=   244306.1
Qu      62249 E=     -399.3675657428 steps=  536 RMS= 0.92706E-03 Markov E=    -406.0427709     t=   244307.8
Qu      62250 E=     -406.0427925354 steps=  339 RMS= 0.88812E-03 Markov E=    -406.0427709     t=   244308.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      62251 E=     -390.2684009798 steps=  487 RMS= 0.99228E-03 Markov E=    -406.0427925     t=   244310.1
Qu      62252 E=     -388.3544142631 steps=  689 RMS= 0.95457E-03 Markov E=    -406.0427925     t=   244312.4
Qu      62253 E=     -406.0753584910 steps=  560 RMS= 0.76996E-03 Markov E=    -406.0427925     t=   244314.2
Qu      62254 E=     -384.9912085469 steps=  680 RMS= 0.97082E-03 Markov E=    -406.0753585     t=   244316.4
Qu      62255 E=     -384.6439882426 steps=  582 RMS= 0.87735E-03 Markov E=    -406.0753585     t=   244318.3
Qu      62256 E=     -395.2071621986 steps=  396 RMS= 0.76960E-03 Markov E=    -406.0753585     t=   244319.4
Qu      62257 E=     -406.0427945243 steps=  459 RMS= 0.88492E-03 Markov E=    -406.0753585     t=   244320.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62258  did not converge
Qu      62258 E=   557939.4345971309 steps= 9561 RMS= 0.24021E-02 Markov E=    -406.0427945     t=   244362.4
WARNING - Quench   62259  did not converge
Qu      62259 E=   971697.6853761228 steps=10000 RMS= 0.43680     Markov E=    -406.0427945     t=   244407.1
Qu      62260 E=     -390.1170138511 steps=  418 RMS= 0.92543E-03 Markov E=    -406.0427945     t=   244408.3
Qu      62261 E=     -386.5294047059 steps=  567 RMS= 0.75323E-03 Markov E=    -406.0427945     t=   244410.1
Qu      62262 E=     -393.2283356167 steps=  451 RMS= 0.98382E-03 Markov E=    -406.0427945     t=   244411.5
Qu      62263 E=     -379.4692787279 steps=  667 RMS= 0.96891E-03 Markov E=    -406.0427945     t=   244413.7
Qu      62264 E=     -406.0427757035 steps=  369 RMS= 0.85239E-03 Markov E=    -406.0427945     t=   244414.7
Qu      62265 E=     -395.5439741129 steps=  524 RMS= 0.92278E-03 Markov E=    -406.0427757     t=   244416.3
Qu      62266 E=     2107.5777086235 steps=  732 RMS= 0.67839E-03 Markov E=    -406.0427757     t=   244418.8
Qu      62267 E=     -382.5650813794 steps=  643 RMS= 0.85071E-03 Markov E=    -406.0427757     t=   244421.0
Qu      62268 E=     -406.0427695449 steps=  419 RMS= 0.96566E-03 Markov E=    -406.0427757     t=   244422.1
Qu      62269 E=     -373.5232873532 steps=  488 RMS= 0.95645E-03 Markov E=    -406.0427695     t=   244423.6
Qu      62270 E=     -401.6813747527 steps=  736 RMS= 0.90429E-03 Markov E=    -406.0427695     t=   244426.1
Qu      62271 E=     -391.8190018285 steps=  583 RMS= 0.88748E-03 Markov E=    -406.0427695     t=   244428.1
Qu      62272 E=     -406.0427913831 steps=  466 RMS= 0.95714E-03 Markov E=    -406.0427695     t=   244429.4
Qu      62273 E=     -393.4282810594 steps=  670 RMS= 0.96780E-03 Markov E=    -406.0427914     t=   244431.7
Qu      62274 E=     -393.8844273804 steps=  463 RMS= 0.82749E-03 Markov E=    -406.0427914     t=   244433.1
Qu      62275 E=     -406.0427845101 steps=  471 RMS= 0.93958E-03 Markov E=    -406.0427914     t=   244434.4
Qu      62276 E=     -401.6945173593 steps=  456 RMS= 0.62704E-03 Markov E=    -406.0427845     t=   244435.8
Qu      62277 E=     -383.2690431253 steps=  796 RMS= 0.97551E-03 Markov E=    -406.0427845     t=   244438.6
Qu      62278 E=     -406.0411337114 steps=  692 RMS= 0.73357E-03 Markov E=    -406.0427845     t=   244441.0
Qu      62279 E=     -401.7024642080 steps=  686 RMS= 0.98509E-03 Markov E=    -406.0411337     t=   244443.3
Qu      62280 E=     -401.6944931702 steps=  454 RMS= 0.77336E-03 Markov E=    -406.0411337     t=   244444.6
Qu      62281 E=     -401.6945151683 steps=  505 RMS= 0.82046E-03 Markov E=    -406.0411337     t=   244446.2
Qu      62282 E=     -393.9828595249 steps=  545 RMS= 0.94661E-03 Markov E=    -406.0411337     t=   244447.9
Qu      62283 E=     -401.6949591048 steps=  531 RMS= 0.98773E-03 Markov E=    -406.0411337     t=   244449.6
Qu      62284 E=     -406.0441206363 steps=  559 RMS= 0.94483E-03 Markov E=    -406.0411337     t=   244451.4
Qu      62285 E=     -394.4685138042 steps=  489 RMS= 0.88101E-03 Markov E=    -406.0441206     t=   244452.8
Qu      62286 E=     -389.0325505438 steps=  516 RMS= 0.88167E-03 Markov E=    -406.0441206     t=   244454.4
Qu      62287 E=     -395.1041334502 steps=  612 RMS= 0.99964E-03 Markov E=    -406.0441206     t=   244456.4
Qu      62288 E=     -401.6111758034 steps=  410 RMS= 0.99241E-03 Markov E=    -406.0441206     t=   244457.6
Qu      62289 E=     -401.6945032005 steps=  586 RMS= 0.96432E-03 Markov E=    -406.0441206     t=   244459.4
Qu      62290 E=     -400.2810304025 steps=  775 RMS= 0.94881E-03 Markov E=    -406.0441206     t=   244462.2
Qu      62291 E=     -388.9119324616 steps=  797 RMS= 0.75296E-03 Markov E=    -406.0441206     t=   244465.0
Qu      62292 E=     -395.1040764270 steps=  646 RMS= 0.97389E-03 Markov E=    -406.0441206     t=   244467.1
Qu      62293 E=     -401.6109378622 steps=  729 RMS= 0.96058E-03 Markov E=    -406.0441206     t=   244469.7
Qu      62294 E=     -406.0441187145 steps=  334 RMS= 0.80963E-03 Markov E=    -406.0441206     t=   244470.5
Qu      62295 E=     -406.0441109288 steps=  802 RMS= 0.96696E-03 Markov E=    -406.0441187     t=   244473.4
Qu      62296 E=     -401.8153926996 steps=  720 RMS= 0.80692E-03 Markov E=    -406.0441109     t=   244475.8
Qu      62297 E=     -402.2358661447 steps=  353 RMS= 0.94028E-03 Markov E=    -406.0441109     t=   244476.8
Qu      62298 E=     -391.2420670923 steps=  899 RMS= 0.94003E-03 Markov E=    -406.0441109     t=   244480.0
Qu      62299 E=     -394.0752222864 steps=  702 RMS= 0.83188E-03 Markov E=    -406.0441109     t=   244482.4
WARNING - Quench   62300  did not converge
Qu      62300 E=   966957.9260404989 steps=10000 RMS=  1.4382     Markov E=    -406.0441109     t=   244527.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      62301 E=     -384.2814559181 steps=  782 RMS= 0.57995E-03 Markov E=    -406.0441109     t=   244530.4
Qu      62302 E=     -405.5670409517 steps=  510 RMS= 0.83724E-03 Markov E=    -406.0441109     t=   244531.9
Qu      62303 E=     -401.1396955404 steps=  594 RMS= 0.93931E-03 Markov E=    -405.5670410     t=   244533.9
Qu      62304 E=     -401.0832785908 steps=  856 RMS= 0.96083E-03 Markov E=    -405.5670410     t=   244536.9
Qu      62305 E=     -405.5670206857 steps=  417 RMS= 0.63962E-03 Markov E=    -405.5670410     t=   244538.1
Qu      62306 E=     -401.0353656544 steps=  538 RMS= 0.98292E-03 Markov E=    -405.5670207     t=   244539.8
Qu      62307 E=     -401.1396940732 steps=  614 RMS= 0.74316E-03 Markov E=    -405.5670207     t=   244541.8
Qu      62308 E=     -394.7580516765 steps=  682 RMS= 0.69870E-03 Markov E=    -405.5670207     t=   244544.2
Qu      62309 E=     2977.2583373571 steps=  612 RMS= 0.91930E-03 Markov E=    -405.5670207     t=   244546.2
Qu      62310 E=     -401.7601244672 steps=  483 RMS= 0.76336E-03 Markov E=    -405.5670207     t=   244547.7
Qu      62311 E=     -393.6977719461 steps=  709 RMS= 0.92486E-03 Markov E=    -405.5670207     t=   244550.2
Qu      62312 E=     -404.4972270656 steps=  408 RMS= 0.89965E-03 Markov E=    -405.5670207     t=   244551.3
Qu      62313 E=     -405.5669463975 steps=  333 RMS= 0.96403E-03 Markov E=    -405.5670207     t=   244552.2
Qu      62314 E=     -401.1396697811 steps=  571 RMS= 0.99802E-03 Markov E=    -405.5669464     t=   244554.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62315  did not converge
Qu      62315 E=   407371.0404210629 steps= 5869 RMS= 0.23036E-02 Markov E=    -401.1396698     t=   244580.9
Qu      62316 E=     -401.7601306828 steps=  394 RMS= 0.88229E-03 Markov E=    -401.1396698     t=   244582.0
Qu      62317 E=     -399.9358346218 steps=  659 RMS= 0.97715E-03 Markov E=    -401.7601307     t=   244584.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62318  did not converge
Qu      62318 E=   557877.8629928690 steps= 7406 RMS= 0.54471E-02 Markov E=    -401.7601307     t=   244618.2
Qu      62319 E=     -387.7532348655 steps=  738 RMS= 0.88709E-03 Markov E=    -401.7601307     t=   244620.7
Qu      62320 E=     -399.9534322211 steps=  891 RMS= 0.98536E-03 Markov E=    -401.7601307     t=   244624.0
Qu      62321 E=     -401.7601388082 steps=  367 RMS= 0.69466E-03 Markov E=    -401.7601307     t=   244625.0
Qu      62322 E=     -395.9353122625 steps=  389 RMS= 0.95618E-03 Markov E=    -401.7601388     t=   244626.0
Qu      62323 E=     -406.1775755348 steps=  667 RMS= 0.76913E-03 Markov E=    -401.7601388     t=   244628.3
Qu      62324 E=     -401.5560705590 steps=  906 RMS= 0.40674E-03 Markov E=    -406.1775755     t=   244631.6
Qu      62325 E=     -400.9596682749 steps=  861 RMS= 0.72467E-03 Markov E=    -406.1775755     t=   244634.8
Qu      62326 E=     -395.1299171230 steps=  803 RMS= 0.77551E-03 Markov E=    -406.1775755     t=   244637.6
Qu      62327 E=     -406.1765452426 steps=  510 RMS= 0.98726E-03 Markov E=    -406.1775755     t=   244639.2
Qu      62328 E=     -405.9368852817 steps=  447 RMS= 0.93827E-03 Markov E=    -406.1765452     t=   244640.5
Qu      62329 E=     -390.1951023661 steps= 1008 RMS= 0.74013E-03 Markov E=    -405.9368853     t=   244644.3
Qu      62330 E=     -401.0355622327 steps=  640 RMS= 0.69939E-03 Markov E=    -405.9368853     t=   244646.5
Qu      62331 E=     -388.0303710441 steps=  816 RMS= 0.83888E-03 Markov E=    -405.9368853     t=   244649.5
Qu      62332 E=     -400.6352075273 steps=  700 RMS= 0.95844E-03 Markov E=    -405.9368853     t=   244651.9
Qu      62333 E=     -401.0355517873 steps=  691 RMS= 0.98101E-03 Markov E=    -405.9368853     t=   244654.3
Qu      62334 E=     -390.5070686255 steps=  987 RMS= 0.86793E-03 Markov E=    -405.9368853     t=   244658.0
Qu      62335 E=     -386.9894502236 steps=  672 RMS= 0.58349E-03 Markov E=    -405.9368853     t=   244660.3
Qu      62336 E=     -405.9368904394 steps=  372 RMS= 0.80669E-03 Markov E=    -405.9368853     t=   244661.3
Qu      62337 E=     -406.4911580320 steps=  585 RMS= 0.93011E-03 Markov E=    -405.9368904     t=   244663.2
Qu      62338 E=     -401.5915715462 steps=  557 RMS= 0.72237E-03 Markov E=    -406.4911580     t=   244665.0
Qu      62339 E=     -384.3563212442 steps= 1037 RMS= 0.46200E-03 Markov E=    -406.4911580     t=   244668.8
Qu      62340 E=     -397.7656346048 steps=  540 RMS= 0.96658E-03 Markov E=    -406.4911580     t=   244670.5
Qu      62341 E=     -401.5915771029 steps=  539 RMS= 0.90113E-03 Markov E=    -406.4911580     t=   244672.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62342  did not converge
Qu      62342 E=   557875.6927090505 steps= 7024 RMS= 0.73818E-02 Markov E=    -406.4911580     t=   244704.2
Qu      62343 E=     -406.4911273981 steps=  316 RMS= 0.95461E-03 Markov E=    -406.4911580     t=   244705.0
Qu      62344 E=     -381.7227629600 steps=  491 RMS= 0.80807E-03 Markov E=    -406.4911274     t=   244706.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62345  did not converge
Qu      62345 E=   418584.7435421730 steps= 6247 RMS= 0.63545E-02 Markov E=    -406.4911274     t=   244734.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62346  did not converge
Qu      62346 E=   563088.6701035206 steps= 5164 RMS= 0.15743E-01 Markov E=    -406.4911274     t=   244758.1
Qu      62347 E=     -389.1627130518 steps=  787 RMS= 0.88743E-03 Markov E=    -406.4911274     t=   244760.9
Qu      62348 E=     -401.5915548920 steps=  686 RMS= 0.81630E-03 Markov E=    -406.4911274     t=   244763.3
Qu      62349 E=     -401.5915392929 steps=  452 RMS= 0.97179E-03 Markov E=    -406.4911274     t=   244764.6
Qu      62350 E=     -401.5913890867 steps=  721 RMS= 0.83033E-03 Markov E=    -406.4911274     t=   244767.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      62351 E=     -406.4911142152 steps=  301 RMS= 0.89757E-03 Markov E=    -406.4911274     t=   244767.9
Qu      62352 E=     -390.1723294453 steps=  982 RMS= 0.93475E-03 Markov E=    -406.4911142     t=   244771.6
Qu      62353 E=     -401.5915597140 steps=  560 RMS= 0.89112E-03 Markov E=    -406.4911142     t=   244773.4
Qu      62354 E=     -406.4911341751 steps=  382 RMS= 0.80336E-03 Markov E=    -406.4911142     t=   244774.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62355  did not converge
Qu      62355 E=   912835.7243234253 steps= 7835 RMS= 0.15891E-01 Markov E=    -406.4911342     t=   244810.4
Qu      62356 E=     -389.9180696908 steps=  651 RMS= 0.89018E-03 Markov E=    -406.4911342     t=   244812.6
Qu      62357 E=     -401.5915555472 steps=  671 RMS= 0.98360E-03 Markov E=    -406.4911342     t=   244814.9
Qu      62358 E=     -387.4269239877 steps=  725 RMS= 0.93337E-03 Markov E=    -406.4911342     t=   244817.4
Qu      62359 E=     -406.4911278423 steps=  305 RMS= 0.70563E-03 Markov E=    -406.4911342     t=   244818.1
Qu      62360 E=     -406.4911431920 steps=  363 RMS= 0.75924E-03 Markov E=    -406.4911278     t=   244819.1
Qu      62361 E=     -394.3192402430 steps=  534 RMS= 0.89992E-03 Markov E=    -406.4911432     t=   244820.8
Qu      62362 E=     -406.4911579434 steps=  441 RMS= 0.91575E-03 Markov E=    -406.4911432     t=   244822.1
Qu      62363 E=     -406.0427814074 steps=  417 RMS= 0.89586E-03 Markov E=    -406.4911579     t=   244823.3
Qu      62364 E=     -406.0427637191 steps=  342 RMS= 0.99261E-03 Markov E=    -406.0427814     t=   244824.2
Qu      62365 E=     -406.0427804108 steps=  404 RMS= 0.98448E-03 Markov E=    -406.0427637     t=   244825.3
Qu      62366 E=     -390.2529647717 steps=  525 RMS= 0.92194E-03 Markov E=    -406.0427804     t=   244827.0
Qu      62367 E=     2101.5999764924 steps=  537 RMS= 0.78456E-03 Markov E=    -406.0427804     t=   244828.7
Qu      62368 E=     -406.0427691213 steps=  334 RMS= 0.94589E-03 Markov E=    -406.0427804     t=   244829.5
Qu      62369 E=     -406.0427599965 steps=  334 RMS= 0.94263E-03 Markov E=    -406.0427691     t=   244830.4
Qu      62370 E=     -401.6944810455 steps=  540 RMS= 0.97577E-03 Markov E=    -406.0427600     t=   244832.1
Qu      62371 E=     -401.6944123682 steps=  714 RMS= 0.88245E-03 Markov E=    -406.0427600     t=   244834.6
Qu      62372 E=     -406.0427880873 steps=  410 RMS= 0.62327E-03 Markov E=    -406.0427600     t=   244835.8
Qu      62373 E=     -385.8428070813 steps=  775 RMS= 0.88239E-03 Markov E=    -406.0427881     t=   244838.5
Qu      62374 E=     -391.5262638791 steps=  363 RMS= 0.95122E-03 Markov E=    -406.0427881     t=   244839.4
Qu      62375 E=     -406.0427883586 steps=  458 RMS= 0.98532E-03 Markov E=    -406.0427881     t=   244840.8
Qu      62376 E=     -389.5529416290 steps=  670 RMS= 0.96348E-03 Markov E=    -406.0427884     t=   244843.1
Qu      62377 E=     -394.2768148782 steps=  613 RMS= 0.89017E-03 Markov E=    -406.0427884     t=   244845.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62378  did not converge
Qu      62378 E=   557881.1474765817 steps= 5260 RMS= 0.38743E-02 Markov E=    -406.0427884     t=   244869.5
Qu      62379 E=     -392.0890686546 steps=  487 RMS= 0.94414E-03 Markov E=    -406.0427884     t=   244871.0
Qu      62380 E=     -406.0427853936 steps=  417 RMS= 0.90622E-03 Markov E=    -406.0427884     t=   244872.2
Qu      62381 E=     -406.0427941950 steps=  382 RMS= 0.79890E-03 Markov E=    -406.0427854     t=   244873.2
Qu      62382 E=     -390.9494424018 steps=  428 RMS= 0.91140E-03 Markov E=    -406.0427942     t=   244874.4
Qu      62383 E=     -391.4744995615 steps=  768 RMS= 0.63225E-03 Markov E=    -406.0427942     t=   244877.2
Qu      62384 E=     -404.2432216295 steps=  384 RMS= 0.91252E-03 Markov E=    -406.0427942     t=   244878.2
Qu      62385 E=     -401.6944739486 steps=  676 RMS= 0.88501E-03 Markov E=    -406.0427942     t=   244880.6
Qu      62386 E=     -388.1636616991 steps=  797 RMS= 0.94101E-03 Markov E=    -406.0427942     t=   244883.4
Qu      62387 E=     -406.0427866632 steps=  494 RMS= 0.99240E-03 Markov E=    -406.0427942     t=   244884.9
Qu      62388 E=     -401.6945203837 steps=  451 RMS= 0.89334E-03 Markov E=    -406.0427867     t=   244886.2
Qu      62389 E=     -401.6944627570 steps=  506 RMS= 0.92902E-03 Markov E=    -406.0427867     t=   244887.7
Qu      62390 E=     -393.6683263616 steps=  527 RMS= 0.91368E-03 Markov E=    -406.0427867     t=   244889.4
Qu      62391 E=     -392.2184300922 steps=  555 RMS= 0.97438E-03 Markov E=    -406.0427867     t=   244891.2
Qu      62392 E=   147614.6154825414 steps= 4404 RMS= 0.82852E-03 Markov E=    -406.0427867     t=   244910.8
Qu      62393 E=     -401.6945188179 steps=  461 RMS= 0.71856E-03 Markov E=    -406.0427867     t=   244912.2
Qu      62394 E=     -401.6968214741 steps=  757 RMS= 0.79616E-03 Markov E=    -406.0427867     t=   244914.9
Qu      62395 E=     -384.0500735217 steps=  899 RMS= 0.67912E-03 Markov E=    -401.6968215     t=   244918.0
Qu      62396 E=     -401.6945064291 steps=  456 RMS= 0.91393E-03 Markov E=    -401.6968215     t=   244919.4
Qu      62397 E=     -406.0427787200 steps=  472 RMS= 0.92329E-03 Markov E=    -401.6945064     t=   244920.8
Qu      62398 E=     -401.6940197656 steps=  603 RMS= 0.95026E-03 Markov E=    -406.0427787     t=   244922.8
Qu      62399 E=     -388.2900938864 steps=  539 RMS= 0.96225E-03 Markov E=    -406.0427787     t=   244924.5
Qu      62400 E=     -406.0427618274 steps=  377 RMS= 0.96276E-03 Markov E=    -406.0427787     t=   244925.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      62401 E=     -392.3974985659 steps=  506 RMS= 0.85266E-03 Markov E=    -406.0427618     t=   244927.2
Qu      62402 E=     -396.7288008449 steps=  488 RMS= 0.82569E-03 Markov E=    -406.0427618     t=   244928.7
Qu      62403 E=     -392.0675560593 steps=  434 RMS= 0.87136E-03 Markov E=    -406.0427618     t=   244929.9
Qu      62404 E=     -405.5709379099 steps=  449 RMS= 0.85617E-03 Markov E=    -406.0427618     t=   244931.2
Qu      62405 E=     -385.9395403078 steps=  529 RMS= 0.88015E-03 Markov E=    -405.5709379     t=   244932.8
Qu      62406 E=     -387.0191753172 steps=  648 RMS= 0.71167E-03 Markov E=    -405.5709379     t=   244935.0
Qu      62407 E=     -401.1866457996 steps=  454 RMS= 0.70040E-03 Markov E=    -405.5709379     t=   244936.4
Qu      62408 E=     -392.9062361010 steps=  473 RMS= 0.96435E-03 Markov E=    -405.5709379     t=   244937.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62409  did not converge
Qu      62409 E=   402420.0780797034 steps= 6445 RMS= 0.47691E-02 Markov E=    -405.5709379     t=   244967.5
Qu      62410 E=     -401.6944996312 steps=  614 RMS= 0.97502E-03 Markov E=    -405.5709379     t=   244969.6
Qu      62411 E=     -388.1564876401 steps=  445 RMS= 0.91903E-03 Markov E=    -405.5709379     t=   244970.9
Qu      62412 E=     -401.6945161677 steps=  535 RMS= 0.86395E-03 Markov E=    -405.5709379     t=   244972.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62413  did not converge
Qu      62413 E=     -388.9145761720 steps=  994 RMS= 0.17677E+09 Markov E=    -405.5709379     t=   244976.2
Qu      62414 E=     -405.5709339363 steps=  667 RMS= 0.79396E-03 Markov E=    -405.5709379     t=   244978.5
Qu      62415 E=     -387.6431147678 steps=  777 RMS= 0.93016E-03 Markov E=    -405.5709339     t=   244981.2
Qu      62416 E=     -401.1866151106 steps=  464 RMS= 0.98512E-03 Markov E=    -405.5709339     t=   244982.6
Qu      62417 E=     -406.0428725979 steps=  694 RMS= 0.93267E-03 Markov E=    -405.5709339     t=   244984.9
Qu      62418 E=     -401.6949551574 steps=  588 RMS= 0.98859E-03 Markov E=    -406.0428726     t=   244986.8
Qu      62419 E=     -406.0427913078 steps=  504 RMS= 0.85597E-03 Markov E=    -406.0428726     t=   244988.4
Qu      62420 E=     -406.0427692577 steps=  344 RMS= 0.99793E-03 Markov E=    -406.0427913     t=   244989.3
Qu      62421 E=     -406.0427789869 steps=  498 RMS= 0.98440E-03 Markov E=    -406.0427693     t=   244990.8
Qu      62422 E=     -406.0427559352 steps=  431 RMS= 0.93714E-03 Markov E=    -406.0427790     t=   244992.0
Qu      62423 E=     2979.6717919249 steps=  800 RMS= 0.89958E-03 Markov E=    -406.0427559     t=   244994.9
Qu      62424 E=     -386.3697665136 steps=  818 RMS= 0.98149E-03 Markov E=    -406.0427559     t=   244997.8
Qu      62425 E=     -385.1895780827 steps=  930 RMS= 0.67773E-03 Markov E=    -406.0427559     t=   245001.3
Qu      62426 E=     -388.6696742438 steps=  619 RMS= 0.85289E-03 Markov E=    -406.0427559     t=   245003.3
Qu      62427 E=     -401.6944932538 steps=  458 RMS= 0.72072E-03 Markov E=    -406.0427559     t=   245004.7
Qu      62428 E=     -382.3744178176 steps=  731 RMS= 0.87426E-03 Markov E=    -406.0427559     t=   245007.3
Qu      62429 E=     -400.6746707503 steps=  775 RMS= 0.85774E-03 Markov E=    -406.0427559     t=   245010.1
Qu      62430 E=     -401.6945110054 steps=  493 RMS= 0.84147E-03 Markov E=    -406.0427559     t=   245011.6
Qu      62431 E=     -386.5813749000 steps=  530 RMS= 0.99430E-03 Markov E=    -406.0427559     t=   245013.2
Qu      62432 E=     -401.6945044644 steps=  480 RMS= 0.92991E-03 Markov E=    -406.0427559     t=   245014.6
Qu      62433 E=     -391.1658567453 steps=  423 RMS= 0.94031E-03 Markov E=    -406.0427559     t=   245015.8
Qu      62434 E=     -406.0427793338 steps=  417 RMS= 0.94819E-03 Markov E=    -406.0427559     t=   245017.0
Qu      62435 E=     -406.0427497689 steps=  366 RMS= 0.99867E-03 Markov E=    -406.0427793     t=   245018.0
Qu      62436 E=     -401.6944966390 steps=  448 RMS= 0.97379E-03 Markov E=    -406.0427498     t=   245019.3
Qu      62437 E=     -401.6945022494 steps=  468 RMS= 0.86182E-03 Markov E=    -406.0427498     t=   245020.7
Qu      62438 E=     2972.1099019379 steps=  887 RMS= 0.92764E-03 Markov E=    -406.0427498     t=   245024.0
Qu      62439 E=     -392.3974782402 steps=  508 RMS= 0.83043E-03 Markov E=    -406.0427498     t=   245025.5
Qu      62440 E=     -384.9569162441 steps=  531 RMS= 0.91073E-03 Markov E=    -406.0427498     t=   245027.1
Qu      62441 E=     -401.6945089894 steps=  476 RMS= 0.72781E-03 Markov E=    -406.0427498     t=   245028.6
Qu      62442 E=     -401.6945119487 steps=  558 RMS= 0.91515E-03 Markov E=    -406.0427498     t=   245030.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62443  did not converge
Qu      62443 E=   422253.9243608183 steps= 6596 RMS= 0.53351E-02 Markov E=    -406.0427498     t=   245060.4
Qu      62444 E=     -396.4160787629 steps=  724 RMS= 0.93359E-03 Markov E=    -406.0427498     t=   245062.9
Qu      62445 E=     -392.3975022361 steps=  453 RMS= 0.98796E-03 Markov E=    -406.0427498     t=   245064.2
WARNING - Quench   62446  did not converge
Qu      62446 E=   971914.8250552056 steps=10000 RMS=  3.2255     Markov E=    -406.0427498     t=   245108.8
Qu      62447 E=     -406.4911383261 steps=  358 RMS= 0.87698E-03 Markov E=    -406.0427498     t=   245109.7
Qu      62448 E=     -392.9619833809 steps=  456 RMS= 0.87077E-03 Markov E=    -406.4911383     t=   245111.1
Qu      62449 E=     -397.8788705790 steps=  535 RMS= 0.85336E-03 Markov E=    -406.4911383     t=   245112.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62450  did not converge
Qu      62450 E=     -401.5972490487 steps=  988 RMS= 0.16767E-01 Markov E=    -406.4911383     t=   245116.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      62451 E=     -403.2807560137 steps=  505 RMS= 0.91320E-03 Markov E=    -406.4911383     t=   245118.1
Qu      62452 E=     -403.2878230725 steps=  502 RMS= 0.99737E-03 Markov E=    -403.2807560     t=   245119.6
Qu      62453 E=     -403.2806636665 steps=  362 RMS= 0.85314E-03 Markov E=    -403.2878231     t=   245120.6
Qu      62454 E=     -398.5085706393 steps=  608 RMS= 0.92181E-03 Markov E=    -403.2806637     t=   245122.5
Qu      62455 E=     -403.2806072078 steps=  722 RMS= 0.81041E-03 Markov E=    -403.2806637     t=   245125.1
Qu      62456 E=     -398.7929331719 steps= 1111 RMS= 0.67565E-03 Markov E=    -403.2806072     t=   245129.1
Qu      62457 E=     -397.3004911529 steps=  721 RMS= 0.99613E-03 Markov E=    -403.2806072     t=   245131.6
Qu      62458 E=     -402.6113620800 steps=  760 RMS= 0.78267E-03 Markov E=    -403.2806072     t=   245134.2
Qu      62459 E=     -402.5421463176 steps=  550 RMS= 0.97851E-03 Markov E=    -402.6113621     t=   245136.0
Qu      62460 E=     -402.5421323301 steps= 1156 RMS= 0.85242E-03 Markov E=    -402.6113621     t=   245140.5
Qu      62461 E=     -399.4069237041 steps=  702 RMS= 0.95141E-03 Markov E=    -402.5421323     t=   245143.0
Qu      62462 E=     -399.4069197515 steps=  395 RMS= 0.93419E-03 Markov E=    -399.4069237     t=   245144.0
Qu      62463 E=     -402.6474625534 steps=  558 RMS= 0.99700E-03 Markov E=    -399.4069198     t=   245145.8
WARNING - Quench   62464  did not converge
Qu      62464 E=  4181114.7840611840 steps=10000 RMS=  1.9849     Markov E=    -402.6474626     t=   245192.1
Qu      62465 E=     -402.6474759952 steps=  465 RMS= 0.98930E-03 Markov E=    -402.6474626     t=   245193.5
Qu      62466 E=     -399.5304124987 steps=  384 RMS= 0.89813E-03 Markov E=    -402.6474760     t=   245194.5
Qu      62467 E=     -389.2850337102 steps=  691 RMS= 0.94319E-03 Markov E=    -402.6474760     t=   245196.9
Qu      62468 E=     -402.6474725706 steps=  452 RMS= 0.89692E-03 Markov E=    -402.6474760     t=   245198.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62469  did not converge
Qu      62469 E=     -406.6864896181 steps=  985 RMS= 0.36129E-01 Markov E=    -402.6474726     t=   245202.0
Qu      62470 E=     -389.2901009559 steps=  686 RMS= 0.81511E-03 Markov E=    -406.6864896     t=   245204.3
Qu      62471 E=     -406.5492329024 steps=  369 RMS= 0.84182E-03 Markov E=    -406.6864896     t=   245205.3
Qu      62472 E=     -402.6474702977 steps=  561 RMS= 0.97955E-03 Markov E=    -406.5492329     t=   245207.1
Qu      62473 E=     -401.3258257569 steps=  669 RMS= 0.97186E-03 Markov E=    -406.5492329     t=   245209.5
Qu      62474 E=     -393.3082523853 steps=  576 RMS= 0.73788E-03 Markov E=    -406.5492329     t=   245211.4
Qu      62475 E=     -406.5491010860 steps=  359 RMS= 0.88214E-03 Markov E=    -406.5492329     t=   245212.4
Qu      62476 E=     -405.7956002709 steps=  649 RMS= 0.98501E-03 Markov E=    -406.5491011     t=   245214.6
WARNING - Quench   62477  did not converge
Qu      62477 E=   968955.5103085425 steps=10000 RMS= 0.28500     Markov E=    -405.7956003     t=   245260.5
Qu      62478 E=     -405.7957213009 steps=  416 RMS= 0.92957E-03 Markov E=    -405.7956003     t=   245261.7
Qu      62479 E=     -405.7957138044 steps=  443 RMS= 0.93364E-03 Markov E=    -405.7957213     t=   245263.0
Qu      62480 E=     -406.9027149998 steps=  661 RMS= 0.95172E-03 Markov E=    -405.7957138     t=   245265.2
Qu      62481 E=     -406.9017157297 steps=  330 RMS= 0.93602E-03 Markov E=    -406.9027150     t=   245266.1
Qu      62482 E=     -406.8777091166 steps=  473 RMS= 0.95935E-03 Markov E=    -406.9017157     t=   245267.5
Qu      62483 E=     -406.8944251933 steps=  665 RMS= 0.78201E-03 Markov E=    -406.8777091     t=   245269.8
Qu      62484 E=     -395.4638705355 steps=  740 RMS= 0.82332E-03 Markov E=    -406.8944252     t=   245272.4
Qu      62485 E=     -398.5117128614 steps=  499 RMS= 0.77583E-03 Markov E=    -406.8944252     t=   245274.0
Qu      62486 E=     -406.8776953397 steps=  466 RMS= 0.97200E-03 Markov E=    -406.8944252     t=   245275.4
Qu      62487 E=     -406.8776896766 steps=  381 RMS= 0.81721E-03 Markov E=    -406.8776953     t=   245276.4
Qu      62488 E=     -406.8776795523 steps=  531 RMS= 0.81878E-03 Markov E=    -406.8776897     t=   245278.1
Qu      62489 E=     -396.4336054867 steps=  884 RMS= 0.77712E-03 Markov E=    -406.8776796     t=   245281.4
Qu      62490 E=     -401.3614793556 steps=  630 RMS= 0.98067E-03 Markov E=    -406.8776796     t=   245283.5
Qu      62491 E=     -404.3980390559 steps=  458 RMS= 0.90974E-03 Markov E=    -406.8776796     t=   245284.9
Qu      62492 E=     -406.8776960937 steps=  438 RMS= 0.99656E-03 Markov E=    -406.8776796     t=   245286.2
Qu      62493 E=     -409.7275413668 steps=  874 RMS= 0.88897E-03 Markov E=    -406.8776961     t=   245289.4
Qu      62494 E=     -405.9685593797 steps=  382 RMS= 0.87096E-03 Markov E=    -409.7275414     t=   245290.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62495  did not converge
Qu      62495 E=   161553.2659786183 steps=  286 RMS=  56781.     Markov E=    -409.7275414     t=   245291.9
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      62496 E=     -400.5337419217 steps=  564 RMS= 0.98774E-03 Markov E=    -409.7275414     t=   245293.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62497  did not converge
Qu      62497 E=   418580.6166564225 steps= 6391 RMS= 0.31873E-02 Markov E=    -409.7275414     t=   245322.5
Qu      62498 E=     -409.7275333345 steps=  470 RMS= 0.94683E-03 Markov E=    -409.7275414     t=   245323.9
Qu      62499 E=     -395.7834712247 steps= 1235 RMS= 0.62849E-03 Markov E=    -409.7275333     t=   245328.7
Qu      62500 E=     -406.2241549115 steps=  737 RMS= 0.99170E-03 Markov E=    -409.7275333     t=   245331.3
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      62501 E=     -409.7275474828 steps=  678 RMS= 0.58418E-03 Markov E=    -409.7275333     t=   245333.7
WARNING - Quench   62502  did not converge
Qu      62502 E=   557931.8518171884 steps=10000 RMS= 0.78980     Markov E=    -409.7275475     t=   245378.9
Qu      62503 E=     -406.7283001210 steps= 1072 RMS= 0.92093E-03 Markov E=    -409.7275475     t=   245383.1
Qu      62504 E=     -409.7275398524 steps=  401 RMS= 0.95253E-03 Markov E=    -409.7275475     t=   245384.3
Qu      62505 E=     -378.0205324928 steps=  733 RMS= 0.88274E-03 Markov E=    -409.7275399     t=   245386.8
Qu      62506 E=     -411.0948611007 steps=  462 RMS= 0.93565E-03 Markov E=    -409.7275399     t=   245388.2
Qu      62507 E=     -406.2726128912 steps=  442 RMS= 0.92703E-03 Markov E=    -411.0948611     t=   245389.5
Qu      62508 E=     -388.6834314494 steps=  766 RMS= 0.94668E-03 Markov E=    -411.0948611     t=   245392.1
Qu      62509 E=     -407.6351853888 steps=  357 RMS= 0.99955E-03 Markov E=    -411.0948611     t=   245393.1
Qu      62510 E=     -411.0948740759 steps=  624 RMS= 0.80617E-03 Markov E=    -411.0948611     t=   245395.2
Qu      62511 E=     -399.5438443331 steps=  894 RMS= 0.77638E-03 Markov E=    -411.0948741     t=   245398.5
Qu      62512 E=     -387.6754242848 steps=  743 RMS= 0.84911E-03 Markov E=    -411.0948741     t=   245401.0
Qu      62513 E=     -406.2528420467 steps=  513 RMS= 0.89474E-03 Markov E=    -411.0948741     t=   245402.7
Qu      62514 E=     -394.5968872210 steps=  549 RMS= 0.89173E-03 Markov E=    -411.0948741     t=   245404.4
Qu      62515 E=     -399.0811916928 steps=  540 RMS= 0.95311E-03 Markov E=    -411.0948741     t=   245406.1
Qu      62516 E=     -396.3657986128 steps=  734 RMS= 0.90420E-03 Markov E=    -411.0948741     t=   245408.7
WARNING - Quench   62517  did not converge
Qu      62517 E=   563061.0782795317 steps=10000 RMS= 0.74247E-01 Markov E=    -411.0948741     t=   245455.0
Qu      62518 E=     -401.1410155383 steps=  363 RMS= 0.94510E-03 Markov E=    -411.0948741     t=   245455.9
Qu      62519 E=     -395.0786558920 steps=  717 RMS= 0.90243E-03 Markov E=    -411.0948741     t=   245458.5
Qu      62520 E=     -409.7275455198 steps=  394 RMS= 0.96794E-03 Markov E=    -411.0948741     t=   245459.5
Qu      62521 E=     -400.6481157989 steps=  436 RMS= 0.76056E-03 Markov E=    -411.0948741     t=   245460.8
Qu      62522 E=     -400.7784475714 steps=  565 RMS= 0.85066E-03 Markov E=    -411.0948741     t=   245462.6
Qu      62523 E=     -406.2551597294 steps=  729 RMS= 0.95889E-03 Markov E=    -411.0948741     t=   245465.1
Qu      62524 E=     -387.5388561438 steps=  607 RMS= 0.97016E-03 Markov E=    -411.0948741     t=   245467.1
Qu      62525 E=     -411.0948391439 steps=  421 RMS= 0.84494E-03 Markov E=    -411.0948741     t=   245468.3
Qu      62526 E=     -398.6597891070 steps=  672 RMS= 0.95827E-03 Markov E=    -411.0948391     t=   245470.6
Qu      62527 E=     -406.0945705895 steps=  714 RMS= 0.89511E-03 Markov E=    -411.0948391     t=   245473.0
Qu      62528 E=     -397.6653156629 steps=  637 RMS= 0.58148E-03 Markov E=    -411.0948391     t=   245475.2
Qu      62529 E=     -399.9155021499 steps=  594 RMS= 0.99000E-03 Markov E=    -411.0948391     t=   245477.2
Qu      62530 E=     -406.2528476884 steps=  547 RMS= 0.86609E-03 Markov E=    -411.0948391     t=   245479.0
Qu      62531 E=     -411.0948165094 steps=  364 RMS= 0.99070E-03 Markov E=    -411.0948391     t=   245480.0
Qu      62532 E=     -408.0913069750 steps=  454 RMS= 0.87920E-03 Markov E=    -411.0948165     t=   245481.3
Qu      62533 E=     -396.3658057710 steps=  457 RMS= 0.95231E-03 Markov E=    -411.0948165     t=   245482.7
Qu      62534 E=     -402.5063651657 steps=  588 RMS= 0.98699E-03 Markov E=    -411.0948165     t=   245484.6
Qu      62535 E=     -401.1409743061 steps=  506 RMS= 0.97521E-03 Markov E=    -411.0948165     t=   245486.2
WARNING - Quench   62536  did not converge
Qu      62536 E=  1644856.4240990120 steps=10000 RMS=  2.0703     Markov E=    -411.0948165     t=   245532.3
Qu      62537 E=     -372.0350216887 steps=  868 RMS= 0.57737E-03 Markov E=    -411.0948165     t=   245535.4
Qu      62538 E=     -383.6805808625 steps=  802 RMS= 0.98888E-03 Markov E=    -411.0948165     t=   245538.2
Qu      62539 E=     -379.4470034059 steps=  907 RMS= 0.82644E-03 Markov E=    -411.0948165     t=   245541.6
Qu      62540 E=     -411.0948664802 steps=  418 RMS= 0.96554E-03 Markov E=    -411.0948165     t=   245542.7
Qu      62541 E=     -392.7414816419 steps=  795 RMS= 0.87890E-03 Markov E=    -411.0948665     t=   245545.5
Qu      62542 E=     -411.0948475154 steps=  473 RMS= 0.94900E-03 Markov E=    -411.0948665     t=   245546.9
Qu      62543 E=     -399.6607696481 steps=  719 RMS= 0.94041E-03 Markov E=    -411.0948475     t=   245549.4
Qu      62544 E=     -411.0948654140 steps=  590 RMS= 0.99488E-03 Markov E=    -411.0948475     t=   245551.3
Qu      62545 E=     -405.1224555097 steps=  555 RMS= 0.91129E-03 Markov E=    -411.0948654     t=   245553.1
Qu      62546 E=     -401.4410779703 steps=  794 RMS= 0.95548E-03 Markov E=    -411.0948654     t=   245556.0
Qu      62547 E=     -411.0948201828 steps=  692 RMS= 0.99871E-03 Markov E=    -411.0948654     t=   245558.4
Qu      62548 E=     -411.0948820346 steps=  815 RMS= 0.76335E-03 Markov E=    -411.0948202     t=   245561.4
Qu      62549 E=     -387.9861685712 steps=  528 RMS= 0.70616E-03 Markov E=    -411.0948820     t=   245563.0
Qu      62550 E=     -399.4264531921 steps=  762 RMS= 0.99463E-03 Markov E=    -411.0948820     t=   245565.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      62551 E=     -406.5604017597 steps=  621 RMS= 0.96205E-03 Markov E=    -411.0948820     t=   245567.8
Qu      62552 E=     -406.2551777395 steps=  580 RMS= 0.91093E-03 Markov E=    -411.0948820     t=   245569.6
Qu      62553 E=     -406.2724835430 steps=  576 RMS= 0.88505E-03 Markov E=    -411.0948820     t=   245571.5
Qu      62554 E=     -387.7970054411 steps=  906 RMS= 0.74653E-03 Markov E=    -411.0948820     t=   245574.8
Qu      62555 E=     -391.0341101978 steps=  779 RMS= 0.56072E-03 Markov E=    -411.0948820     t=   245577.6
Qu      62556 E=     -411.0948565577 steps=  332 RMS= 0.86315E-03 Markov E=    -411.0948820     t=   245578.4
Qu      62557 E=     -411.0949734319 steps=  529 RMS= 0.88009E-03 Markov E=    -411.0948566     t=   245580.0
Qu      62558 E=     -406.2528438690 steps=  441 RMS= 0.75149E-03 Markov E=    -411.0949734     t=   245581.3
Qu      62559 E=     -411.0948521215 steps=  321 RMS= 0.87434E-03 Markov E=    -411.0949734     t=   245582.1
Qu      62560 E=     -402.7746383427 steps=  431 RMS= 0.73174E-03 Markov E=    -411.0948521     t=   245583.4
Qu      62561 E=   147673.5035622238 steps= 3468 RMS= 0.88714E-03 Markov E=    -411.0948521     t=   245598.5
Qu      62562 E=     -383.3752463004 steps=  950 RMS= 0.75056E-03 Markov E=    -411.0948521     t=   245602.0
Qu      62563 E=     -411.0948006989 steps=  869 RMS= 0.94068E-03 Markov E=    -411.0948521     t=   245605.3
Qu      62564 E=     -406.5722288642 steps=  753 RMS= 0.96687E-03 Markov E=    -411.0948007     t=   245607.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62565  did not converge
Qu      62565 E=   557876.9918351050 steps= 5975 RMS= 0.18018E-01 Markov E=    -411.0948007     t=   245634.8
Qu      62566 E=     -387.3087312529 steps=  769 RMS= 0.79891E-03 Markov E=    -411.0948007     t=   245637.5
Qu      62567 E=     -400.6481021920 steps=  547 RMS= 0.95934E-03 Markov E=    -411.0948007     t=   245639.2
Qu      62568 E=     -406.2528429228 steps=  425 RMS= 0.90128E-03 Markov E=    -411.0948007     t=   245640.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62569  did not converge
Qu      62569 E=     -411.1079338265 steps=  988 RMS= 0.17429E-01 Markov E=    -411.0948007     t=   245644.3
Qu      62570 E=     -411.0948339776 steps=  331 RMS= 0.94248E-03 Markov E=    -411.1079338     t=   245645.1
Qu      62571 E=     -394.4155955762 steps=  611 RMS= 0.77860E-03 Markov E=    -411.0948340     t=   245647.2
Qu      62572 E=     -406.2528420519 steps=  445 RMS= 0.99220E-03 Markov E=    -411.0948340     t=   245648.5
Qu      62573 E=     -401.1409883988 steps=  483 RMS= 0.86325E-03 Markov E=    -411.0948340     t=   245650.0
Qu      62574 E=     -397.6402556556 steps=  403 RMS= 0.89348E-03 Markov E=    -411.0948340     t=   245651.1
Qu      62575 E=     -406.2528171015 steps=  582 RMS= 0.92791E-03 Markov E=    -411.0948340     t=   245653.1
Qu      62576 E=     -403.7370498875 steps=  684 RMS= 0.61217E-03 Markov E=    -411.0948340     t=   245655.4
Qu      62577 E=     -411.0948252973 steps=  360 RMS= 0.96743E-03 Markov E=    -411.0948340     t=   245656.3
Qu      62578 E=     -406.2528268477 steps=  436 RMS= 0.89498E-03 Markov E=    -411.0948253     t=   245657.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62579  did not converge
Qu      62579 E=   407363.7198442474 steps= 5316 RMS= 0.29802E-01 Markov E=    -411.0948253     t=   245682.2
Qu      62580 E=     -405.4468381990 steps=  784 RMS= 0.99807E-03 Markov E=    -411.0948253     t=   245685.1
Qu      62581 E=     -411.0948542195 steps=  355 RMS= 0.95804E-03 Markov E=    -411.0948253     t=   245686.0
Qu      62582 E=     -407.7616341286 steps=  431 RMS= 0.73630E-03 Markov E=    -411.0948542     t=   245687.2
Qu      62583 E=     -399.6551540165 steps=  694 RMS= 0.98612E-03 Markov E=    -411.0948542     t=   245689.6
Qu      62584 E=     -411.0948820601 steps=  460 RMS= 0.78210E-03 Markov E=    -411.0948542     t=   245690.9
Qu      62585 E=     -406.5922610098 steps=  483 RMS= 0.78588E-03 Markov E=    -411.0948821     t=   245692.4
Qu      62586 E=     -391.9262633319 steps=  953 RMS= 0.91591E-03 Markov E=    -411.0948821     t=   245696.0
Qu      62587 E=     -411.0948576235 steps=  333 RMS= 0.93250E-03 Markov E=    -411.0948821     t=   245696.8
Qu      62588 E=     -402.1000404461 steps=  418 RMS= 0.85258E-03 Markov E=    -411.0948576     t=   245698.0
Qu      62589 E=     -399.4423894135 steps=  423 RMS= 0.97666E-03 Markov E=    -411.0948576     t=   245699.2
WARNING - Quench   62590  did not converge
Qu      62590 E=  1740584.8774616910 steps=10000 RMS=  9.5815     Markov E=    -411.0948576     t=   245744.8
Qu      62591 E=     -406.2528307369 steps=  412 RMS= 0.88199E-03 Markov E=    -411.0948576     t=   245746.0
WARNING - Quench   62592  did not converge
Qu      62592 E=   557942.2206419226 steps=10000 RMS= 0.33260     Markov E=    -411.0948576     t=   245790.5
WARNING - Quench   62593  did not converge
Qu      62593 E=  1014864.5712268700 steps=10000 RMS= 0.56920     Markov E=    -411.0948576     t=   245835.6
Qu      62594 E=     -401.1410359825 steps=  403 RMS= 0.97536E-03 Markov E=    -411.0948576     t=   245836.7
Qu      62595 E=     -406.6147574634 steps=  656 RMS= 0.93287E-03 Markov E=    -411.0948576     t=   245838.9
Qu      62596 E=     2108.3740075859 steps=  633 RMS= 0.83428E-03 Markov E=    -411.0948576     t=   245840.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62597  did not converge
Qu      62597 E=     4465.9608517451 steps=  988 RMS= 0.75597E-01 Markov E=    -411.0948576     t=   245844.6
Qu      62598 E=     -406.8777105991 steps=  523 RMS= 0.86456E-03 Markov E=    -411.0948576     t=   245846.2
Qu      62599 E=     -396.0193104466 steps=  666 RMS= 0.83759E-03 Markov E=    -411.0948576     t=   245848.5
Qu      62600 E=     -390.6696472178 steps=  702 RMS= 0.90943E-03 Markov E=    -411.0948576     t=   245851.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      62601 E=     -401.1410185704 steps=  401 RMS= 0.78903E-03 Markov E=    -411.0948576     t=   245852.1
Qu      62602 E=     -406.2528402904 steps=  432 RMS= 0.86633E-03 Markov E=    -411.0948576     t=   245853.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62603  did not converge
Qu      62603 E=     -392.7756559488 steps=  990 RMS= 0.84500E-02 Markov E=    -411.0948576     t=   245857.1
Qu      62604 E=     -406.2242262053 steps=  624 RMS= 0.74277E-03 Markov E=    -411.0948576     t=   245859.2
WARNING - Quench   62605  did not converge
Qu      62605 E=  1644853.7152366060 steps=10000 RMS=  1.1121     Markov E=    -411.0948576     t=   245904.1
Qu      62606 E=     -411.0948500100 steps=  441 RMS= 0.85259E-03 Markov E=    -411.0948576     t=   245905.4
Qu      62607 E=     -390.8282088402 steps=  799 RMS= 0.95104E-03 Markov E=    -411.0948500     t=   245908.2
Qu      62608 E=     -396.4978555957 steps=  385 RMS= 0.91731E-03 Markov E=    -411.0948500     t=   245909.2
Qu      62609 E=     -399.3672330762 steps=  492 RMS= 0.96089E-03 Markov E=    -411.0948500     t=   245910.7
Qu      62610 E=     -394.5846840799 steps=  457 RMS= 0.96979E-03 Markov E=    -411.0948500     t=   245912.1
Qu      62611 E=     -395.2922407131 steps=  696 RMS= 0.93737E-03 Markov E=    -411.0948500     t=   245914.4
Qu      62612 E=     -411.0948644914 steps=  329 RMS= 0.93570E-03 Markov E=    -411.0948500     t=   245915.3
Qu      62613 E=     -406.2527959776 steps=  549 RMS= 0.88297E-03 Markov E=    -411.0948645     t=   245917.0
Qu      62614 E=     -411.1179011084 steps=  702 RMS= 0.81711E-03 Markov E=    -411.0948645     t=   245919.4
Qu      62615 E=     -388.2251656724 steps= 1008 RMS= 0.98652E-03 Markov E=    -411.1179011     t=   245923.2
Qu      62616 E=     -407.6351860459 steps=  365 RMS= 0.83680E-03 Markov E=    -411.1179011     t=   245924.1
Qu      62617 E=     -395.4007247893 steps=  671 RMS= 0.84576E-03 Markov E=    -411.1179011     t=   245926.4
Qu      62618 E=     -390.0325352568 steps=  894 RMS= 0.88000E-03 Markov E=    -411.1179011     t=   245929.6
Qu      62619 E=     -411.0948738127 steps=  597 RMS= 0.86243E-03 Markov E=    -411.1179011     t=   245931.6
Qu      62620 E=     -411.0948632439 steps=  374 RMS= 0.82782E-03 Markov E=    -411.0948738     t=   245932.6
Qu      62621 E=     -400.7786346862 steps=  734 RMS= 0.97799E-03 Markov E=    -411.0948632     t=   245935.1
Qu      62622 E=     -411.0948541731 steps=  333 RMS= 0.90123E-03 Markov E=    -411.0948632     t=   245936.0
Qu      62623 E=     -396.2873421625 steps=  817 RMS= 0.78163E-03 Markov E=    -411.0948542     t=   245938.9
Qu      62624 E=     -396.8943594333 steps=  854 RMS= 0.68642E-03 Markov E=    -411.0948542     t=   245941.8
Qu      62625 E=     -406.2528451151 steps=  422 RMS= 0.93507E-03 Markov E=    -411.0948542     t=   245943.0
Qu      62626 E=     -406.2551924134 steps=  389 RMS= 0.99507E-03 Markov E=    -411.0948542     t=   245944.1
Qu      62627 E=     -406.0066594256 steps=  876 RMS= 0.97066E-03 Markov E=    -411.0948542     t=   245947.1
Qu      62628 E=     -405.9535132501 steps=  557 RMS= 0.89405E-03 Markov E=    -411.0948542     t=   245948.9
Qu      62629 E=     -403.0446713674 steps=  640 RMS= 0.77888E-03 Markov E=    -411.0948542     t=   245951.0
Qu      62630 E=     3278.0490462380 steps= 1000 RMS= 0.40253E-03 Markov E=    -411.0948542     t=   245954.6
Qu      62631 E=     -406.2552035175 steps=  431 RMS= 0.95992E-03 Markov E=    -411.0948542     t=   245955.8
Qu      62632 E=     -391.6547732784 steps=  897 RMS= 0.73397E-03 Markov E=    -411.0948542     t=   245959.1
Qu      62633 E=     -406.2528387166 steps=  420 RMS= 0.91678E-03 Markov E=    -411.0948542     t=   245960.2
Qu      62634 E=     -399.2012728589 steps=  827 RMS= 0.90342E-03 Markov E=    -411.0948542     t=   245963.2
Qu      62635 E=     -411.0948664304 steps=  376 RMS= 0.57397E-03 Markov E=    -411.0948542     t=   245964.2
Qu      62636 E=     -401.1410419814 steps=  364 RMS= 0.85679E-03 Markov E=    -411.0948664     t=   245965.2
Qu      62637 E=     -390.8479625837 steps=  700 RMS= 0.68108E-03 Markov E=    -411.0948664     t=   245967.6
Qu      62638 E=     -402.5599821992 steps=  508 RMS= 0.84950E-03 Markov E=    -411.0948664     t=   245969.2
Qu      62639 E=     -406.2528550377 steps=  577 RMS= 0.78586E-03 Markov E=    -411.0948664     t=   245971.1
Qu      62640 E=     -411.0948727426 steps=  450 RMS= 0.76330E-03 Markov E=    -411.0948664     t=   245972.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62641  did not converge
Qu      62641 E=   557867.5930196107 steps= 6443 RMS= 0.54857E-02 Markov E=    -411.0948727     t=   246001.7
Qu      62642 E=     -394.5847037771 steps=  428 RMS= 0.86332E-03 Markov E=    -411.0948727     t=   246002.9
Qu      62643 E=     -393.6799163411 steps=  740 RMS= 0.82905E-03 Markov E=    -411.0948727     t=   246005.5
Qu      62644 E=     -411.0948557960 steps=  370 RMS= 0.82144E-03 Markov E=    -411.0948727     t=   246006.5
Qu      62645 E=     -411.0948632855 steps=  525 RMS= 0.92572E-03 Markov E=    -411.0948558     t=   246008.2
Qu      62646 E=     -395.4525677400 steps=  377 RMS= 0.93578E-03 Markov E=    -411.0948633     t=   246009.2
Qu      62647 E=     -411.0948823489 steps=  491 RMS= 0.84082E-03 Markov E=    -411.0948633     t=   246010.7
Qu      62648 E=     -411.0948862871 steps=  866 RMS= 0.79291E-03 Markov E=    -411.0948823     t=   246013.8
Qu      62649 E=     -411.0948453916 steps=  348 RMS= 0.94909E-03 Markov E=    -411.0948863     t=   246014.7
Qu      62650 E=     -386.9951066411 steps=  619 RMS= 0.76374E-03 Markov E=    -411.0948454     t=   246016.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      62651 E=     -411.1317641972 steps=  770 RMS= 0.78273E-03 Markov E=    -411.0948454     t=   246019.5
Qu      62652 E=     -411.0948788677 steps=  324 RMS= 0.57638E-03 Markov E=    -411.1317642     t=   246020.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62653  did not converge
Qu      62653 E=  1740585.6824376820 steps= 9412 RMS= 0.42585E-01 Markov E=    -411.0948789     t=   246063.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62654  did not converge
Qu      62654 E=   557876.0624850338 steps= 6287 RMS= 0.16847E-01 Markov E=    -411.0948789     t=   246091.6
Qu      62655 E=     -404.7649317308 steps=  436 RMS= 0.88122E-03 Markov E=    -411.0948789     t=   246092.9
Qu      62656 E=     -386.6104518085 steps=  688 RMS= 0.94742E-03 Markov E=    -411.0948789     t=   246095.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62657  did not converge
Qu      62657 E=   418574.3076665949 steps= 6740 RMS= 0.35990E-02 Markov E=    -411.0948789     t=   246125.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62658  did not converge
Qu      62658 E=   418581.6188324129 steps= 6446 RMS= 0.47601E-02 Markov E=    -411.0948789     t=   246154.6
Qu      62659 E=     -406.2528081118 steps=  424 RMS= 0.88799E-03 Markov E=    -411.0948789     t=   246155.8
Qu      62660 E=     -406.2528526283 steps=  389 RMS= 0.95744E-03 Markov E=    -411.0948789     t=   246156.9
Qu      62661 E=     -411.0948457214 steps=  324 RMS= 0.81762E-03 Markov E=    -411.0948789     t=   246157.7
Qu      62662 E=     -406.2574800414 steps=  509 RMS= 0.86694E-03 Markov E=    -411.0948457     t=   246159.3
Qu      62663 E=     -401.1410189011 steps=  496 RMS= 0.88133E-03 Markov E=    -411.0948457     t=   246160.8
Qu      62664 E=     -383.7548133384 steps=  666 RMS= 0.82872E-03 Markov E=    -411.0948457     t=   246163.0
Qu      62665 E=     -411.0948414160 steps=  391 RMS= 0.94334E-03 Markov E=    -411.0948457     t=   246164.1
Qu      62666 E=     -391.8327811180 steps=  851 RMS= 0.75172E-03 Markov E=    -411.0948414     t=   246167.2
Qu      62667 E=     -408.1473009544 steps=  429 RMS= 0.95034E-03 Markov E=    -411.0948414     t=   246168.4
Qu      62668 E=     -400.6480949076 steps=  371 RMS= 0.96006E-03 Markov E=    -411.0948414     t=   246169.4
Qu      62669 E=     -411.0948848015 steps=  801 RMS= 0.79441E-03 Markov E=    -411.0948414     t=   246172.3
Qu      62670 E=     -394.4609803715 steps=  863 RMS= 0.99121E-03 Markov E=    -411.0948848     t=   246175.5
Qu      62671 E=     -392.8070417106 steps=  670 RMS= 0.78388E-03 Markov E=    -411.0948848     t=   246177.8
Qu      62672 E=     -386.7042373140 steps=  482 RMS= 0.93615E-03 Markov E=    -411.0948848     t=   246179.2
Qu      62673 E=     -406.2528635090 steps=  397 RMS= 0.53837E-03 Markov E=    -411.0948848     t=   246180.3
Qu      62674 E=     -401.1410227190 steps=  415 RMS= 0.96515E-03 Markov E=    -411.0948848     t=   246181.5
Qu      62675 E=     -383.3488778026 steps=  707 RMS= 0.88049E-03 Markov E=    -411.0948848     t=   246184.0
Qu      62676 E=     -411.0948522269 steps=  359 RMS= 0.98262E-03 Markov E=    -411.0948848     t=   246184.9
Qu      62677 E=     -405.5049331149 steps=  785 RMS= 0.84995E-03 Markov E=    -411.0948522     t=   246187.6
WARNING - Quench   62678  did not converge
Qu      62678 E=  1740582.7238517250 steps=10000 RMS= 0.13108     Markov E=    -411.0948522     t=   246233.3
Qu      62679 E=     3274.0856848410 steps=  679 RMS= 0.94488E-03 Markov E=    -411.0948522     t=   246235.6
Qu      62680 E=     -411.0948189617 steps=  386 RMS= 0.98478E-03 Markov E=    -411.0948522     t=   246236.7
Qu      62681 E=     -401.5790390873 steps=  453 RMS= 0.94520E-03 Markov E=    -411.0948190     t=   246238.0
Qu      62682 E=     -406.2528420858 steps=  430 RMS= 0.91487E-03 Markov E=    -411.0948190     t=   246239.3
Qu      62683 E=     -391.2345322924 steps=  551 RMS= 0.99659E-03 Markov E=    -411.0948190     t=   246241.0
Qu      62684 E=     -396.2850357216 steps=  945 RMS= 0.58275E-03 Markov E=    -411.0948190     t=   246244.5
Qu      62685 E=     -411.9931417854 steps=  756 RMS= 0.87258E-03 Markov E=    -411.0948190     t=   246247.2
Qu      62686 E=     -411.0948985472 steps=  665 RMS= 0.89322E-03 Markov E=    -411.9931418     t=   246249.5
Qu      62687 E=     -388.9787956994 steps=  581 RMS= 0.97212E-03 Markov E=    -411.0948985     t=   246251.4
Qu      62688 E=     -411.0948788680 steps=  487 RMS= 0.73588E-03 Markov E=    -411.0948985     t=   246252.9
Qu      62689 E=     -411.0948769308 steps=  323 RMS= 0.95538E-03 Markov E=    -411.0948789     t=   246253.7
Qu      62690 E=     -386.5262526072 steps=  943 RMS= 0.59275E-03 Markov E=    -411.0948769     t=   246257.2
Qu      62691 E=     2110.1576496122 steps=  628 RMS= 0.94728E-03 Markov E=    -411.0948769     t=   246259.3
Qu      62692 E=     -390.8994997325 steps=  755 RMS= 0.90027E-03 Markov E=    -411.0948769     t=   246262.0
Qu      62693 E=     -406.1609521929 steps=  782 RMS= 0.91289E-03 Markov E=    -411.0948769     t=   246264.6
Qu      62694 E=     -405.1183321834 steps=  470 RMS= 0.96423E-03 Markov E=    -411.0948769     t=   246266.0
Qu      62695 E=     -411.0948676760 steps=  361 RMS= 0.92265E-03 Markov E=    -411.0948769     t=   246267.0
Qu      62696 E=     -411.0948728714 steps=  440 RMS= 0.95913E-03 Markov E=    -411.0948677     t=   246268.3
Qu      62697 E=     -411.0948632854 steps=  454 RMS= 0.73965E-03 Markov E=    -411.0948729     t=   246269.7
Qu      62698 E=     -411.0948549196 steps=  407 RMS= 0.93516E-03 Markov E=    -411.0948633     t=   246270.8
Qu      62699 E=     -401.1412856180 steps=  545 RMS= 0.78456E-03 Markov E=    -411.0948549     t=   246272.5
Qu      62700 E=     -411.0948760811 steps=  413 RMS= 0.89965E-03 Markov E=    -411.0948549     t=   246273.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      62701 E=     -401.2190246961 steps=  466 RMS= 0.91660E-03 Markov E=    -411.0948761     t=   246275.2
Qu      62702 E=     -406.2528466863 steps=  711 RMS= 0.83389E-03 Markov E=    -411.0948761     t=   246277.7
Qu      62703 E=     -411.0948310012 steps=  298 RMS= 0.98590E-03 Markov E=    -411.0948761     t=   246278.4
Qu      62704 E=     -406.2528325995 steps=  432 RMS= 0.96687E-03 Markov E=    -411.0948310     t=   246279.7
Qu      62705 E=     -406.2726233096 steps=  417 RMS= 0.90869E-03 Markov E=    -411.0948310     t=   246280.8
Qu      62706 E=     -384.9009638036 steps=  612 RMS= 0.73123E-03 Markov E=    -411.0948310     t=   246282.9
Qu      62707 E=     -404.2014641684 steps=  483 RMS= 0.97753E-03 Markov E=    -411.0948310     t=   246284.3
Qu      62708 E=     -392.7647249477 steps=  803 RMS= 0.88603E-03 Markov E=    -411.0948310     t=   246287.2
Qu      62709 E=     -405.9685662416 steps=  455 RMS= 0.91486E-03 Markov E=    -411.0948310     t=   246288.6
Qu      62710 E=     -401.1410269494 steps=  391 RMS= 0.79716E-03 Markov E=    -411.0948310     t=   246289.6
Qu      62711 E=     -406.5928078502 steps=  570 RMS= 0.86156E-03 Markov E=    -411.0948310     t=   246291.5
Qu      62712 E=     -401.1412689032 steps=  500 RMS= 0.93142E-03 Markov E=    -411.0948310     t=   246293.0
Qu      62713 E=     -406.2528396543 steps=  389 RMS= 0.63222E-03 Markov E=    -411.0948310     t=   246294.1
Qu      62714 E=     -411.0948792334 steps=  441 RMS= 0.74452E-03 Markov E=    -411.0948310     t=   246295.4
Qu      62715 E=     -411.0948611840 steps=  301 RMS= 0.94973E-03 Markov E=    -411.0948792     t=   246296.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62716  did not converge
Qu      62716 E=     2259.9537622801 steps=  120 RMS=  20108.     Markov E=    -411.0948612     t=   246297.2
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle60.425 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench   62717  did not converge
Qu      62717 E=  2878740.4223202470 steps=10000 RMS=  16.377     Markov E=    -411.0948612     t=   246343.5
Qu      62718 E=     -406.2528512903 steps=  427 RMS= 0.91085E-03 Markov E=    -411.0948612     t=   246344.7
Qu      62719 E=     -411.0948558803 steps=  367 RMS= 0.75295E-03 Markov E=    -411.0948612     t=   246345.7
Qu      62720 E=     -399.3672347715 steps=  516 RMS= 0.95429E-03 Markov E=    -411.0948559     t=   246347.4
Qu      62721 E=     -396.7095392163 steps=  474 RMS= 0.93520E-03 Markov E=    -411.0948559     t=   246348.8
Qu      62722 E=     -411.0948676198 steps=  540 RMS= 0.97337E-03 Markov E=    -411.0948559     t=   246350.5
Qu      62723 E=     -401.1410414370 steps=  400 RMS= 0.91534E-03 Markov E=    -411.0948676     t=   246351.7
Qu      62724 E=     -399.1044419857 steps=  828 RMS= 0.94761E-03 Markov E=    -411.0948676     t=   246354.6
Qu      62725 E=     -406.2528599071 steps=  428 RMS= 0.93252E-03 Markov E=    -411.0948676     t=   246355.8
Qu      62726 E=     -397.0781189277 steps=  803 RMS= 0.98381E-03 Markov E=    -411.0948676     t=   246358.7
Qu      62727 E=     -411.0948613771 steps=  328 RMS= 0.91573E-03 Markov E=    -411.0948676     t=   246359.6
Qu      62728 E=     -411.0948634698 steps=  412 RMS= 0.86974E-03 Markov E=    -411.0948614     t=   246360.7
Qu      62729 E=     -400.7738208754 steps=  385 RMS= 0.81965E-03 Markov E=    -411.0948635     t=   246361.8
Qu      62730 E=     -399.3672431703 steps=  550 RMS= 0.92211E-03 Markov E=    -411.0948635     t=   246363.6
Qu      62731 E=     -406.6055369676 steps=  620 RMS= 0.94650E-03 Markov E=    -411.0948635     t=   246365.6
Qu      62732 E=     -411.0948471180 steps=  325 RMS= 0.85226E-03 Markov E=    -411.0948635     t=   246366.4
Qu      62733 E=     -406.5922327090 steps=  462 RMS= 0.89458E-03 Markov E=    -411.0948471     t=   246367.8
Qu      62734 E=     -406.2620272283 steps=  533 RMS= 0.66999E-03 Markov E=    -411.0948471     t=   246369.4
Qu      62735 E=     -411.0948585030 steps=  368 RMS= 0.85102E-03 Markov E=    -411.0948471     t=   246370.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62736  did not converge
Qu      62736 E=   557863.5079496516 steps= 8747 RMS= 0.66337E-02 Markov E=    -411.0948585     t=   246411.0
Qu      62737 E=     -411.0948668390 steps=  413 RMS= 0.90823E-03 Markov E=    -411.0948585     t=   246412.2
Qu      62738 E=     -411.0948686004 steps=  448 RMS= 0.72506E-03 Markov E=    -411.0948668     t=   246413.5
Qu      62739 E=     -411.0948848129 steps=  823 RMS= 0.78293E-03 Markov E=    -411.0948686     t=   246416.5
Qu      62740 E=     -409.7582100515 steps=  895 RMS= 0.97730E-03 Markov E=    -411.0948848     t=   246419.7
Qu      62741 E=     -394.6544493478 steps=  687 RMS= 0.69096E-03 Markov E=    -411.0948848     t=   246422.0
Qu      62742 E=     -406.2528412758 steps=  395 RMS= 0.81665E-03 Markov E=    -411.0948848     t=   246423.1
Qu      62743 E=     -411.1179116727 steps=  736 RMS= 0.85304E-03 Markov E=    -411.0948848     t=   246425.7
Qu      62744 E=     -411.0948630976 steps=  733 RMS= 0.77574E-03 Markov E=    -411.1179117     t=   246428.4
Qu      62745 E=     -409.7275292101 steps=  372 RMS= 0.99704E-03 Markov E=    -411.0948631     t=   246429.4
Qu      62746 E=     -377.2826389582 steps=  797 RMS= 0.86558E-03 Markov E=    -411.0948631     t=   246432.2
Qu      62747 E=     -406.5922440630 steps=  422 RMS= 0.95345E-03 Markov E=    -411.0948631     t=   246433.5
Qu      62748 E=     -392.9177349380 steps=  730 RMS= 0.73176E-03 Markov E=    -411.0948631     t=   246436.1
Qu      62749 E=     -401.1413831612 steps=  506 RMS= 0.89371E-03 Markov E=    -411.0948631     t=   246437.6
Qu      62750 E=     -411.0948599764 steps=  612 RMS= 0.98763E-03 Markov E=    -411.0948631     t=   246439.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      62751 E=     -411.0948412166 steps=  341 RMS= 0.93993E-03 Markov E=    -411.0948600     t=   246440.6
Qu      62752 E=     -411.0948376471 steps=  344 RMS= 0.96710E-03 Markov E=    -411.0948412     t=   246441.5
Qu      62753 E=     -392.3087222804 steps=  667 RMS= 0.89344E-03 Markov E=    -411.0948376     t=   246443.8
Qu      62754 E=     -400.7786157913 steps=  537 RMS= 0.99054E-03 Markov E=    -411.0948376     t=   246445.5
Qu      62755 E=     -396.4616945766 steps=  569 RMS= 0.83974E-03 Markov E=    -411.0948376     t=   246447.3
Qu      62756 E=     -406.5922487390 steps=  451 RMS= 0.96011E-03 Markov E=    -411.0948376     t=   246448.6
Qu      62757 E=     -406.2528360324 steps=  427 RMS= 0.99634E-03 Markov E=    -411.0948376     t=   246449.9
Qu      62758 E=     -411.0948601904 steps=  337 RMS= 0.84719E-03 Markov E=    -411.0948376     t=   246450.7
Qu      62759 E=     -406.5922499854 steps=  468 RMS= 0.65557E-03 Markov E=    -411.0948602     t=   246452.1
Qu      62760 E=     -411.0948692443 steps=  361 RMS= 0.90225E-03 Markov E=    -411.0948602     t=   246453.1
Qu      62761 E=     -406.2696233239 steps=  481 RMS= 0.86688E-03 Markov E=    -411.0948692     t=   246454.5
Qu      62762 E=     -390.2653765027 steps=  663 RMS= 0.93437E-03 Markov E=    -411.0948692     t=   246456.8
Qu      62763 E=     -401.1410198860 steps=  389 RMS= 0.96295E-03 Markov E=    -411.0948692     t=   246457.8
Qu      62764 E=     -411.0948979773 steps=  655 RMS= 0.79255E-03 Markov E=    -411.0948692     t=   246460.0
Qu      62765 E=     -401.6158308899 steps=  553 RMS= 0.94212E-03 Markov E=    -411.0948980     t=   246461.8
Qu      62766 E=     -411.0948288191 steps=  346 RMS= 0.94979E-03 Markov E=    -411.0948980     t=   246462.8
WARNING - Quench   62767  did not converge
Qu      62767 E=   968120.9578465809 steps=10000 RMS=  5.6535     Markov E=    -411.0948288     t=   246508.2
Qu      62768 E=     -406.5922755207 steps=  557 RMS= 0.96903E-03 Markov E=    -411.0948288     t=   246509.9
Qu      62769 E=     -411.0948371995 steps=  306 RMS= 0.97274E-03 Markov E=    -411.0948288     t=   246510.7
WARNING - Quench   62770  did not converge
Qu      62770 E=  1014866.3093097480 steps=10000 RMS= 0.36250     Markov E=    -411.0948372     t=   246555.7
Qu      62771 E=     -411.0948355530 steps=  744 RMS= 0.95438E-03 Markov E=    -411.0948372     t=   246558.3
Qu      62772 E=     -399.3858174866 steps=  510 RMS= 0.93326E-03 Markov E=    -411.0948356     t=   246559.9
Qu      62773 E=     -411.0948681501 steps=  403 RMS= 0.77228E-03 Markov E=    -411.0948356     t=   246561.1
Qu      62774 E=     -411.0948782503 steps=  444 RMS= 0.96504E-03 Markov E=    -411.0948682     t=   246562.4
Qu      62775 E=     -393.4742883024 steps= 1077 RMS= 0.87195E-03 Markov E=    -411.0948783     t=   246566.6
Qu      62776 E=     -406.2528485409 steps=  519 RMS= 0.98315E-03 Markov E=    -411.0948783     t=   246568.2
Qu      62777 E=     2973.3438289343 steps= 1184 RMS= 0.74410E-03 Markov E=    -411.0948783     t=   246572.8
Qu      62778 E=     -411.0948368283 steps=  340 RMS= 0.88689E-03 Markov E=    -411.0948783     t=   246573.7
Qu      62779 E=     -399.3672500717 steps=  485 RMS= 0.96296E-03 Markov E=    -411.0948368     t=   246575.2
Qu      62780 E=     -397.5579964452 steps=  856 RMS= 0.86940E-03 Markov E=    -411.0948368     t=   246578.3
Qu      62781 E=     -411.0948730154 steps=  380 RMS= 0.93549E-03 Markov E=    -411.0948368     t=   246579.4
Qu      62782 E=     -389.0243848737 steps=  513 RMS= 0.87683E-03 Markov E=    -411.0948730     t=   246581.0
Qu      62783 E=     -394.5848070996 steps=  751 RMS= 0.85736E-03 Markov E=    -411.0948730     t=   246583.7
Qu      62784 E=     -404.8465500102 steps=  505 RMS= 0.94708E-03 Markov E=    -411.0948730     t=   246585.2
Qu      62785 E=     -411.0948627490 steps=  378 RMS= 0.66098E-03 Markov E=    -411.0948730     t=   246586.2
Qu      62786 E=     -411.0948651443 steps=  337 RMS= 0.83058E-03 Markov E=    -411.0948627     t=   246587.1
Qu      62787 E=     -401.1410146657 steps=  595 RMS= 0.99088E-03 Markov E=    -411.0948651     t=   246589.1
Qu      62788 E=     -411.0948599355 steps=  401 RMS= 0.92836E-03 Markov E=    -411.0948651     t=   246590.2
Qu      62789 E=     -411.0948461360 steps=  414 RMS= 0.98753E-03 Markov E=    -411.0948599     t=   246591.4
Qu      62790 E=     -392.5089090740 steps=  479 RMS= 0.98828E-03 Markov E=    -411.0948461     t=   246592.9
Qu      62791 E=     -405.3666630940 steps=  384 RMS= 0.72301E-03 Markov E=    -411.0948461     t=   246593.9
Qu      62792 E=     -410.0343372756 steps=  772 RMS= 0.97762E-03 Markov E=    -411.0948461     t=   246596.7
Qu      62793 E=     -373.9776977122 steps=  903 RMS= 0.64234E-03 Markov E=    -410.0343373     t=   246600.0
Qu      62794 E=     -410.0343234675 steps=  375 RMS= 0.81593E-03 Markov E=    -410.0343373     t=   246601.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62795  did not converge
Qu      62795 E=     -394.2992885240 steps=  994 RMS= 0.28779E-01 Markov E=    -410.0343235     t=   246604.9
Qu      62796 E=     -405.0761063524 steps=  419 RMS= 0.79224E-03 Markov E=    -410.0343235     t=   246606.0
Qu      62797 E=     -410.0343124910 steps=  351 RMS= 0.93367E-03 Markov E=    -410.0343235     t=   246607.0
Qu      62798 E=     -405.3408328853 steps=  740 RMS= 0.88163E-03 Markov E=    -410.0343125     t=   246609.5
Qu      62799 E=     -410.0342680950 steps=  313 RMS= 0.92152E-03 Markov E=    -410.0343125     t=   246610.3
Qu      62800 E=     -410.0343352477 steps=  531 RMS= 0.92350E-03 Markov E=    -410.0342681     t=   246612.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      62801 E=     -410.0343325800 steps=  324 RMS= 0.84647E-03 Markov E=    -410.0343352     t=   246612.9
Qu      62802 E=     -406.9779063189 steps=  444 RMS= 0.86799E-03 Markov E=    -410.0343326     t=   246614.2
Qu      62803 E=     -405.0761057199 steps=  389 RMS= 0.92181E-03 Markov E=    -410.0343326     t=   246615.3
Qu      62804 E=     -405.0760642370 steps=  465 RMS= 0.99362E-03 Markov E=    -410.0343326     t=   246616.7
Qu      62805 E=     -410.0343368273 steps=  523 RMS= 0.92071E-03 Markov E=    -405.0760642     t=   246618.3
Qu      62806 E=     -400.0117395522 steps=  424 RMS= 0.91653E-03 Markov E=    -410.0343368     t=   246619.5
Qu      62807 E=     -399.5537752363 steps=  350 RMS= 0.99745E-03 Markov E=    -410.0343368     t=   246620.4
Qu      62808 E=     -405.0760902890 steps=  472 RMS= 0.92164E-03 Markov E=    -410.0343368     t=   246621.8
Qu      62809 E=     -387.9218456394 steps=  640 RMS= 0.65963E-03 Markov E=    -410.0343368     t=   246624.0
Qu      62810 E=     -410.0343443975 steps=  715 RMS= 0.87550E-03 Markov E=    -410.0343368     t=   246626.5
Qu      62811 E=     -405.0760648144 steps=  477 RMS= 0.97932E-03 Markov E=    -410.0343444     t=   246627.9
Qu      62812 E=     -410.0343268527 steps=  342 RMS= 0.91712E-03 Markov E=    -410.0343444     t=   246628.8
Qu      62813 E=     -405.3375153805 steps=  526 RMS= 0.99588E-03 Markov E=    -410.0343269     t=   246630.5
Qu      62814 E=     -410.0343318928 steps=  393 RMS= 0.66975E-03 Markov E=    -410.0343269     t=   246631.6
Qu      62815 E=     -405.0746482240 steps=  551 RMS= 0.93252E-03 Markov E=    -410.0343319     t=   246633.3
Qu      62816 E=     -405.3375124296 steps=  420 RMS= 0.75481E-03 Markov E=    -405.0746482     t=   246634.6
Qu      62817 E=     -410.3808752987 steps=  718 RMS= 0.98517E-03 Markov E=    -405.3375124     t=   246637.1
Qu      62818 E=     -405.3375099510 steps=  437 RMS= 0.78796E-03 Markov E=    -410.3808753     t=   246638.4
Qu      62819 E=     -394.3942814334 steps=  506 RMS= 0.94054E-03 Markov E=    -410.3808753     t=   246639.9
Qu      62820 E=     -410.3808598117 steps=  314 RMS= 0.95855E-03 Markov E=    -410.3808753     t=   246640.7
Qu      62821 E=     -410.3808687918 steps=  369 RMS= 0.72330E-03 Markov E=    -410.3808598     t=   246641.7
Qu      62822 E=     -400.2453458730 steps=  490 RMS= 0.89940E-03 Markov E=    -410.3808688     t=   246643.2
Qu      62823 E=     -410.3808665662 steps=  471 RMS= 0.97847E-03 Markov E=    -410.3808688     t=   246644.6
Qu      62824 E=     -399.5627214705 steps=  871 RMS= 0.78442E-03 Markov E=    -410.3808666     t=   246647.9
Qu      62825 E=     -406.6390766058 steps=  551 RMS= 0.91971E-03 Markov E=    -410.3808666     t=   246649.7
Qu      62826 E=     -410.3808506653 steps=  369 RMS= 0.98678E-03 Markov E=    -410.3808666     t=   246650.7
Qu      62827 E=     -399.5019338386 steps=  449 RMS= 0.71331E-03 Markov E=    -410.3808507     t=   246652.0
Qu      62828 E=     -402.6692009593 steps=  709 RMS= 0.95685E-03 Markov E=    -410.3808507     t=   246654.5
Qu      62829 E=     -410.3808711298 steps=  393 RMS= 0.99546E-03 Markov E=    -410.3808507     t=   246655.6
Qu      62830 E=     -398.0660629366 steps=  697 RMS= 0.86202E-03 Markov E=    -410.3808711     t=   246658.0
Qu      62831 E=     -399.6219471789 steps=  910 RMS= 0.88978E-03 Markov E=    -410.3808711     t=   246661.5
Qu      62832 E=     -410.3808564794 steps=  345 RMS= 0.77558E-03 Markov E=    -410.3808711     t=   246662.4
Qu      62833 E=     -389.4317386301 steps=  807 RMS= 0.68224E-03 Markov E=    -410.3808565     t=   246665.3
Qu      62834 E=     -403.6952374049 steps=  591 RMS= 0.90485E-03 Markov E=    -410.3808565     t=   246667.3
Qu      62835 E=     -382.0731399960 steps=  537 RMS= 0.98542E-03 Markov E=    -410.3808565     t=   246669.0
Qu      62836 E=     -391.5384888312 steps=  458 RMS= 0.88262E-03 Markov E=    -410.3808565     t=   246670.4
Qu      62837 E=     -399.5627106883 steps=  646 RMS= 0.92482E-03 Markov E=    -410.3808565     t=   246672.6
Qu      62838 E=     -404.1486037900 steps=  510 RMS= 0.99133E-03 Markov E=    -410.3808565     t=   246674.2
Qu      62839 E=     -405.3375171348 steps=  506 RMS= 0.96886E-03 Markov E=    -410.3808565     t=   246675.8
Qu      62840 E=     3292.9533120475 steps=  606 RMS= 0.93469E-03 Markov E=    -410.3808565     t=   246677.8
Qu      62841 E=     -405.3374955264 steps=  413 RMS= 0.81250E-03 Markov E=    -410.3808565     t=   246679.0
Qu      62842 E=     -405.3375351173 steps=  544 RMS= 0.73587E-03 Markov E=    -410.3808565     t=   246680.8
Qu      62843 E=     -405.3375218238 steps=  485 RMS= 0.96002E-03 Markov E=    -410.3808565     t=   246682.2
Qu      62844 E=     -405.3375184094 steps=  453 RMS= 0.91583E-03 Markov E=    -410.3808565     t=   246683.6
Qu      62845 E=     -410.3808368102 steps=  345 RMS= 0.96781E-03 Markov E=    -410.3808565     t=   246684.5
Qu      62846 E=     -410.3808752535 steps=  382 RMS= 0.75053E-03 Markov E=    -410.3808368     t=   246685.5
Qu      62847 E=     -410.3808676715 steps=  366 RMS= 0.96782E-03 Markov E=    -410.3808753     t=   246686.5
Qu      62848 E=     -400.2453565633 steps=  415 RMS= 0.74208E-03 Markov E=    -410.3808677     t=   246687.7
Qu      62849 E=     -410.3808708296 steps=  391 RMS= 0.82140E-03 Markov E=    -410.3808677     t=   246688.8
Qu      62850 E=     -398.1441203993 steps=  365 RMS= 0.91592E-03 Markov E=    -410.3808708     t=   246689.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      62851 E=     -400.2452035158 steps=  442 RMS= 0.95724E-03 Markov E=    -410.3808708     t=   246691.1
Qu      62852 E=     -405.6789616994 steps=  481 RMS= 0.93864E-03 Markov E=    -410.3808708     t=   246692.5
Qu      62853 E=     -410.3808330811 steps=  301 RMS= 0.89215E-03 Markov E=    -410.3808708     t=   246693.3
Qu      62854 E=     -398.2482952173 steps=  490 RMS= 0.98328E-03 Markov E=    -410.3808331     t=   246694.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62855  did not converge
Qu      62855 E=   557866.7309275573 steps= 3951 RMS= 0.15365E-01 Markov E=    -410.3808331     t=   246713.4
Qu      62856 E=     -405.3374734611 steps=  625 RMS= 0.91316E-03 Markov E=    -410.3808331     t=   246715.5
Qu      62857 E=     -409.8002526012 steps=  411 RMS= 0.87146E-03 Markov E=    -410.3808331     t=   246716.7
Qu      62858 E=     -405.3374626713 steps=  487 RMS= 0.71605E-03 Markov E=    -410.3808331     t=   246718.2
Qu      62859 E=     -410.0343545476 steps=  664 RMS= 0.99506E-03 Markov E=    -410.3808331     t=   246720.4
Qu      62860 E=     -405.0830623322 steps=  507 RMS= 0.97497E-03 Markov E=    -410.0343545     t=   246721.9
Qu      62861 E=     -405.0760849591 steps=  461 RMS= 0.91984E-03 Markov E=    -410.0343545     t=   246723.3
Qu      62862 E=     -410.0342908651 steps=  364 RMS= 0.94057E-03 Markov E=    -410.0343545     t=   246724.3
Qu      62863 E=     -389.7734614162 steps=  573 RMS= 0.77744E-03 Markov E=    -410.0342909     t=   246726.1
Qu      62864 E=     -405.0761126290 steps=  370 RMS= 0.68410E-03 Markov E=    -410.0342909     t=   246727.2
Qu      62865 E=     -405.0845669319 steps=  508 RMS= 0.99540E-03 Markov E=    -410.0342909     t=   246728.7
Qu      62866 E=     -410.0343164502 steps=  318 RMS= 0.87391E-03 Markov E=    -410.0342909     t=   246729.5
Qu      62867 E=     -405.0761165323 steps=  677 RMS= 0.97287E-03 Markov E=    -410.0343165     t=   246731.8
Qu      62868 E=     -384.5838048723 steps=  799 RMS= 0.95381E-03 Markov E=    -410.0343165     t=   246734.7
Qu      62869 E=     -350.4068351043 steps=  862 RMS= 0.92677E-03 Markov E=    -410.0343165     t=   246737.9
Qu      62870 E=     -401.1780075917 steps=  441 RMS= 0.89130E-03 Markov E=    -410.0343165     t=   246739.2
WARNING - Quench   62871  did not converge
Qu      62871 E=  1644852.2252086260 steps=10000 RMS= 0.36594     Markov E=    -410.0343165     t=   246785.7
Qu      62872 E=     -405.0760404748 steps= 1078 RMS= 0.81014E-03 Markov E=    -410.0343165     t=   246790.0
Qu      62873 E=     -410.0569726692 steps=  531 RMS= 0.99777E-03 Markov E=    -410.0343165     t=   246791.7
Qu      62874 E=     -410.0343331681 steps=  393 RMS= 0.92432E-03 Markov E=    -410.0569727     t=   246792.8
Qu      62875 E=     -388.9641490567 steps=  900 RMS= 0.82212E-03 Markov E=    -410.0343332     t=   246796.1
Qu      62876 E=     -405.3375234900 steps=  446 RMS= 0.74646E-03 Markov E=    -410.0343332     t=   246797.4
Qu      62877 E=     -410.0343224469 steps=  349 RMS= 0.83507E-03 Markov E=    -410.0343332     t=   246798.3
Qu      62878 E=     -395.6822023022 steps=  516 RMS= 0.79799E-03 Markov E=    -410.0343224     t=   246800.0
Qu      62879 E=     -410.0343419028 steps=  578 RMS= 0.94061E-03 Markov E=    -410.0343224     t=   246801.8
Qu      62880 E=     -405.0761123235 steps=  534 RMS= 0.71702E-03 Markov E=    -410.0343419     t=   246803.5
Qu      62881 E=     -405.1038732814 steps=  476 RMS= 0.94670E-03 Markov E=    -410.0343419     t=   246804.9
Qu      62882 E=     -387.8544263211 steps=  614 RMS= 0.94673E-03 Markov E=    -410.0343419     t=   246806.9
Qu      62883 E=     -410.0343262351 steps=  655 RMS= 0.83898E-03 Markov E=    -410.0343419     t=   246809.1
Qu      62884 E=     -405.0760913313 steps=  440 RMS= 0.92122E-03 Markov E=    -410.0343262     t=   246810.4
Qu      62885 E=   147607.9322841169 steps= 4103 RMS= 0.97046E-03 Markov E=    -410.0343262     t=   246828.7
Qu      62886 E=     -399.5537721465 steps=  382 RMS= 0.91757E-03 Markov E=    -410.0343262     t=   246829.8
Qu      62887 E=     -400.3256874307 steps=  843 RMS= 0.95587E-03 Markov E=    -410.0343262     t=   246832.9
Qu      62888 E=     -410.0342967314 steps=  296 RMS= 0.83242E-03 Markov E=    -410.0343262     t=   246833.6
Qu      62889 E=     -400.1714907259 steps=  494 RMS= 0.59122E-03 Markov E=    -410.0342967     t=   246835.2
Qu      62890 E=     -387.5454258340 steps=  782 RMS= 0.81981E-03 Markov E=    -410.0342967     t=   246838.0
Qu      62891 E=     -399.3511655892 steps=  772 RMS= 0.53286E-03 Markov E=    -410.0342967     t=   246840.8
Qu      62892 E=     -400.0119891056 steps=  385 RMS= 0.88192E-03 Markov E=    -410.0342967     t=   246841.8
Qu      62893 E=     -405.0761087122 steps=  472 RMS= 0.76307E-03 Markov E=    -410.0342967     t=   246843.3
Qu      62894 E=     -410.0343333503 steps=  386 RMS= 0.87266E-03 Markov E=    -410.0342967     t=   246844.3
Qu      62895 E=     -410.0342903363 steps=  326 RMS= 0.95961E-03 Markov E=    -410.0343334     t=   246845.2
Qu      62896 E=     -410.0343283499 steps=  405 RMS= 0.92392E-03 Markov E=    -410.0342903     t=   246846.3
Qu      62897 E=     -405.0758527095 steps=  490 RMS= 0.59309E-03 Markov E=    -410.0343283     t=   246847.8
Qu      62898 E=     -410.0343191754 steps=  536 RMS= 0.97131E-03 Markov E=    -410.0343283     t=   246849.6
Qu      62899 E=     -394.5827980867 steps=  718 RMS= 0.99895E-03 Markov E=    -410.0343192     t=   246852.1
Qu      62900 E=     -393.4549883506 steps=  702 RMS= 0.41425E-03 Markov E=    -410.0343192     t=   246854.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      62901 E=     -405.0761079378 steps=  449 RMS= 0.94663E-03 Markov E=    -410.0343192     t=   246855.9
Qu      62902 E=     -399.5660997083 steps=  712 RMS= 0.86688E-03 Markov E=    -410.0343192     t=   246858.4
Qu      62903 E=     -410.0343272400 steps=  393 RMS= 0.89130E-03 Markov E=    -410.0343192     t=   246859.5
Qu      62904 E=     -410.0343146709 steps=  345 RMS= 0.97837E-03 Markov E=    -410.0343272     t=   246860.4
Qu      62905 E=     -405.8230215620 steps=  467 RMS= 0.95722E-03 Markov E=    -410.0343147     t=   246861.8
Qu      62906 E=     -399.5537918245 steps=  368 RMS= 0.90734E-03 Markov E=    -410.0343147     t=   246862.8
WARNING - Quench   62907  did not converge
Qu      62907 E=   966953.6288513265 steps=10000 RMS=  3.6268     Markov E=    -410.0343147     t=   246908.9
Qu      62908 E=     -405.0761022651 steps=  478 RMS= 0.96690E-03 Markov E=    -410.0343147     t=   246910.4
Qu      62909 E=     -410.1086460074 steps=  815 RMS= 0.79798E-03 Markov E=    -410.0343147     t=   246913.3
Qu      62910 E=     -394.3850030645 steps=  378 RMS= 0.89252E-03 Markov E=    -410.1086460     t=   246914.3
Qu      62911 E=     -405.0760973937 steps=  480 RMS= 0.70408E-03 Markov E=    -410.1086460     t=   246915.7
Qu      62912 E=     -393.3608920698 steps=  511 RMS= 0.96888E-03 Markov E=    -410.1086460     t=   246917.3
Qu      62913 E=     -410.0343351225 steps=  494 RMS= 0.80693E-03 Markov E=    -410.1086460     t=   246918.8
Qu      62914 E=     -399.5537979420 steps=  368 RMS= 0.96394E-03 Markov E=    -410.0343351     t=   246919.8
Qu      62915 E=     -405.0760929207 steps=  405 RMS= 0.87558E-03 Markov E=    -410.0343351     t=   246921.0
Qu      62916 E=     -410.0343687167 steps=  640 RMS= 0.89662E-03 Markov E=    -410.0343351     t=   246923.2
Qu      62917 E=     -379.2830590926 steps=  519 RMS= 0.98285E-03 Markov E=    -410.0343687     t=   246924.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62918  did not converge
Qu      62918 E=  4181110.6291278200 steps= 9134 RMS= 0.91940E-01 Markov E=    -410.0343687     t=   246968.0
Qu      62919 E=     -410.0342972701 steps=  306 RMS= 0.96303E-03 Markov E=    -410.0343687     t=   246968.8
Qu      62920 E=     -403.6829811529 steps=  395 RMS= 0.73224E-03 Markov E=    -410.0342973     t=   246969.9
Qu      62921 E=     -410.0574059777 steps=  698 RMS= 0.88706E-03 Markov E=    -410.0342973     t=   246972.3
Qu      62922 E=     -403.5100426130 steps=  386 RMS= 0.87433E-03 Markov E=    -410.0574060     t=   246973.4
WARNING - Quench   62923  did not converge
Qu      62923 E=   966952.9350551286 steps=10000 RMS=  12.554     Markov E=    -410.0574060     t=   247019.3
Qu      62924 E=     -410.0343347659 steps=  331 RMS= 0.98629E-03 Markov E=    -410.0574060     t=   247020.2
Qu      62925 E=     -406.9779123148 steps=  461 RMS= 0.99806E-03 Markov E=    -410.0343348     t=   247021.6
Qu      62926 E=     -391.6518311174 steps=  927 RMS= 0.68696E-03 Markov E=    -410.0343348     t=   247025.1
Qu      62927 E=     -405.3375313472 steps=  640 RMS= 0.92629E-03 Markov E=    -410.0343348     t=   247027.3
Qu      62928 E=     -410.0343427057 steps=  469 RMS= 0.94176E-03 Markov E=    -410.0343348     t=   247028.7
Qu      62929 E=     -398.8639800839 steps=  491 RMS= 0.93476E-03 Markov E=    -410.0343427     t=   247030.2
Qu      62930 E=     -410.0343270117 steps=  329 RMS= 0.99178E-03 Markov E=    -410.0343427     t=   247031.1
Qu      62931 E=     -410.0343274122 steps=  630 RMS= 0.97517E-03 Markov E=    -410.0343270     t=   247033.2
Qu      62932 E=     -391.1497836351 steps=  593 RMS= 0.84924E-03 Markov E=    -410.0343274     t=   247035.2
Qu      62933 E=     -410.0342979078 steps=  296 RMS= 0.82978E-03 Markov E=    -410.0343274     t=   247035.9
Qu      62934 E=     -399.4095429500 steps=  750 RMS= 0.89402E-03 Markov E=    -410.0342979     t=   247038.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62935  did not converge
Qu      62935 E=     -389.3895957187 steps=  992 RMS= 0.14983     Markov E=    -410.0342979     t=   247042.5
Qu      62936 E=     -403.7888936438 steps=  489 RMS= 0.89356E-03 Markov E=    -410.0342979     t=   247044.0
Qu      62937 E=     -398.2069384032 steps=  480 RMS= 0.92027E-03 Markov E=    -410.0342979     t=   247045.5
Qu      62938 E=     -405.0761059815 steps=  460 RMS= 0.83627E-03 Markov E=    -410.0342979     t=   247046.8
Qu      62939 E=     -410.0343562338 steps=  496 RMS= 0.96045E-03 Markov E=    -410.0342979     t=   247048.3
Qu      62940 E=     -402.6659927291 steps=  590 RMS= 0.96985E-03 Markov E=    -410.0343562     t=   247050.3
Qu      62941 E=     -399.5537887914 steps=  418 RMS= 0.91236E-03 Markov E=    -410.0343562     t=   247051.5
Qu      62942 E=     -405.3372340011 steps=  698 RMS= 0.69280E-03 Markov E=    -410.0343562     t=   247053.9
Qu      62943 E=     -394.8885270626 steps=  786 RMS= 0.90074E-03 Markov E=    -410.0343562     t=   247056.7
Qu      62944 E=     -410.0343293863 steps=  528 RMS= 0.95814E-03 Markov E=    -410.0343562     t=   247058.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62945  did not converge
Qu      62945 E=   401903.1938236366 steps= 8085 RMS= 0.29667E-02 Markov E=    -410.0343294     t=   247096.1
Qu      62946 E=     -405.9053371644 steps=  491 RMS= 0.97684E-03 Markov E=    -410.0343294     t=   247097.6
Qu      62947 E=     -384.4583131203 steps=  771 RMS= 0.77309E-03 Markov E=    -410.0343294     t=   247100.9
Qu      62948 E=     -405.0761016818 steps=  424 RMS= 0.85479E-03 Markov E=    -410.0343294     t=   247102.2
Qu      62949 E=     -399.5169931227 steps=  708 RMS= 0.96347E-03 Markov E=    -410.0343294     t=   247105.1
Qu      62950 E=     -410.0299456978 steps=  894 RMS= 0.84063E-03 Markov E=    -410.0343294     t=   247109.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      62951 E=     -405.0773587111 steps=  498 RMS= 0.93868E-03 Markov E=    -410.0299457     t=   247110.7
Qu      62952 E=     -390.9736326984 steps=  693 RMS= 0.81773E-03 Markov E=    -410.0299457     t=   247113.5
Qu      62953 E=     -410.0343245711 steps=  449 RMS= 0.98827E-03 Markov E=    -410.0299457     t=   247115.0
Qu      62954 E=     -410.0343170851 steps=  299 RMS= 0.95349E-03 Markov E=    -410.0343246     t=   247115.8
Qu      62955 E=     -397.0424784199 steps=  793 RMS= 0.99495E-03 Markov E=    -410.0343171     t=   247119.3
Qu      62956 E=     -410.0343358780 steps=  333 RMS= 0.92834E-03 Markov E=    -410.0343171     t=   247120.3
Qu      62957 E=     -410.3808615320 steps=  372 RMS= 0.98670E-03 Markov E=    -410.0343359     t=   247121.4
Qu      62958 E=     -397.7394589207 steps=  507 RMS= 0.82598E-03 Markov E=    -410.3808615     t=   247123.2
Qu      62959 E=     -393.0956884477 steps=  730 RMS= 0.78593E-03 Markov E=    -410.3808615     t=   247126.3
Qu      62960 E=     -409.8002812309 steps=  422 RMS= 0.97129E-03 Markov E=    -410.3808615     t=   247127.7
Qu      62961 E=     -396.3811104988 steps=  611 RMS= 0.89160E-03 Markov E=    -409.8002812     t=   247130.1
Qu      62962 E=     -409.8002844753 steps=  311 RMS= 0.80391E-03 Markov E=    -409.8002812     t=   247131.0
Qu      62963 E=     -409.8003043303 steps=  396 RMS= 0.99496E-03 Markov E=    -409.8002845     t=   247132.2
Qu      62964 E=     -409.8002490576 steps=  301 RMS= 0.97851E-03 Markov E=    -409.8003043     t=   247133.1
Qu      62965 E=     -409.8002762869 steps=  335 RMS= 0.93130E-03 Markov E=    -409.8002491     t=   247134.0
Qu      62966 E=     -387.3008356087 steps=  480 RMS= 0.81416E-03 Markov E=    -409.8002763     t=   247135.7
Qu      62967 E=     -405.6789497452 steps=  410 RMS= 0.85043E-03 Markov E=    -409.8002763     t=   247137.0
Qu      62968 E=     -409.8002895515 steps=  319 RMS= 0.84655E-03 Markov E=    -409.8002763     t=   247137.9
Qu      62969 E=     -405.6789541965 steps=  629 RMS= 0.97420E-03 Markov E=    -409.8002896     t=   247140.4
Qu      62970 E=     -388.2370339382 steps=  693 RMS= 0.95745E-03 Markov E=    -409.8002896     t=   247143.4
Qu      62971 E=     -405.6817880945 steps=  827 RMS= 0.94759E-03 Markov E=    -409.8002896     t=   247147.1
Qu      62972 E=     -409.8002941598 steps=  339 RMS= 0.97956E-03 Markov E=    -409.8002896     t=   247148.1
Qu      62973 E=     -394.1925992576 steps=  723 RMS= 0.98062E-03 Markov E=    -409.8002942     t=   247151.1
Qu      62974 E=     -397.0053141565 steps=  451 RMS= 0.90682E-03 Markov E=    -409.8002942     t=   247152.6
Qu      62975 E=     -409.8002936973 steps=  316 RMS= 0.78856E-03 Markov E=    -409.8002942     t=   247153.5
Qu      62976 E=     -395.4277494914 steps=  626 RMS= 0.95552E-03 Markov E=    -409.8002937     t=   247156.0
Qu      62977 E=     -383.1934199830 steps=  694 RMS= 0.96640E-03 Markov E=    -409.8002937     t=   247158.8
Qu      62978 E=     -405.6789394442 steps=  444 RMS= 0.98297E-03 Markov E=    -409.8002937     t=   247160.3
Qu      62979 E=     -396.1513681617 steps=  541 RMS= 0.81896E-03 Markov E=    -409.8002937     t=   247162.4
Qu      62980 E=     -392.4229030757 steps=  831 RMS= 0.81688E-03 Markov E=    -409.8002937     t=   247166.0
WARNING - Quench   62981  did not converge
Qu      62981 E=   971907.6701843517 steps=10000 RMS= 0.88430E-01 Markov E=    -409.8002937     t=   247223.4
Qu      62982 E=     -405.6789409276 steps=  395 RMS= 0.79662E-03 Markov E=    -409.8002937     t=   247224.6
Qu      62983 E=     -390.9287588346 steps=  733 RMS= 0.86040E-03 Markov E=    -409.8002937     t=   247227.8
Qu      62984 E=     -405.6789584733 steps=  481 RMS= 0.79668E-03 Markov E=    -409.8002937     t=   247229.4
Qu      62985 E=     -395.1518046044 steps=  613 RMS= 0.92508E-03 Markov E=    -409.8002937     t=   247231.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62986  did not converge
Qu      62986 E=     -396.1230718300 steps=  992 RMS= 0.94932E-02 Markov E=    -409.8002937     t=   247236.7
Qu      62987 E=     -395.6454374073 steps=  469 RMS= 0.99510E-03 Markov E=    -409.8002937     t=   247238.3
Qu      62988 E=     -405.6789281239 steps=  441 RMS= 0.98380E-03 Markov E=    -409.8002937     t=   247239.8
Qu      62989 E=     -409.8002842887 steps=  398 RMS= 0.98773E-03 Markov E=    -409.8002937     t=   247241.0
Qu      62990 E=     -405.6789451134 steps=  477 RMS= 0.97657E-03 Markov E=    -409.8002843     t=   247242.7
Qu      62991 E=     -405.6789613075 steps=  479 RMS= 0.85424E-03 Markov E=    -409.8002843     t=   247244.3
Qu      62992 E=     -409.8002499254 steps=  411 RMS= 0.98417E-03 Markov E=    -405.6789613     t=   247245.6
Qu      62993 E=     -410.0343279328 steps=  435 RMS= 0.90934E-03 Markov E=    -409.8002499     t=   247247.1
Qu      62994 E=     -399.5537890014 steps=  367 RMS= 0.97515E-03 Markov E=    -410.0343279     t=   247248.2
Qu      62995 E=     -392.2066550748 steps=  854 RMS= 0.82097E-03 Markov E=    -410.0343279     t=   247252.0
Qu      62996 E=     -410.0343021239 steps=  366 RMS= 0.85721E-03 Markov E=    -410.0343279     t=   247253.1
Qu      62997 E=     -410.0343282873 steps=  310 RMS= 0.78667E-03 Markov E=    -410.0343021     t=   247254.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   62998  did not converge
Qu      62998 E=   407356.1053716816 steps= 4900 RMS= 0.42794E-02 Markov E=    -410.0343283     t=   247281.8
Qu      62999 E=     -390.5144651709 steps=  488 RMS= 0.85427E-03 Markov E=    -410.0343283     t=   247283.6
Qu      63000 E=     -410.0343216376 steps=  313 RMS= 0.89423E-03 Markov E=    -410.0343283     t=   247284.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      63001 E=     -400.3345232045 steps=  700 RMS= 0.92168E-03 Markov E=    -410.0343216     t=   247287.3
Qu      63002 E=     -410.0343221566 steps=  345 RMS= 0.98088E-03 Markov E=    -410.0343216     t=   247288.3
Qu      63003 E=     -399.5538156704 steps=  458 RMS= 0.96236E-03 Markov E=    -410.0343222     t=   247289.8
Qu      63004 E=     -405.0760997050 steps=  409 RMS= 0.81377E-03 Markov E=    -410.0343222     t=   247291.1
Qu      63005 E=     -403.1409713077 steps=  432 RMS= 0.84714E-03 Markov E=    -410.0343222     t=   247292.5
Qu      63006 E=     -405.0760665970 steps=  382 RMS= 0.94406E-03 Markov E=    -410.0343222     t=   247293.6
Qu      63007 E=     -410.0343627464 steps=  665 RMS= 0.71338E-03 Markov E=    -410.0343222     t=   247296.3
Qu      63008 E=     -410.0343286541 steps=  504 RMS= 0.73627E-03 Markov E=    -410.0343627     t=   247298.1
Qu      63009 E=     -405.0760907115 steps=  409 RMS= 0.97675E-03 Markov E=    -410.0343287     t=   247299.4
Qu      63010 E=     -385.1686489450 steps=  658 RMS= 0.71561E-03 Markov E=    -410.0343287     t=   247302.0
Qu      63011 E=     -399.5537837197 steps=  383 RMS= 0.99795E-03 Markov E=    -410.0343287     t=   247303.1
Qu      63012 E=     -410.0343287976 steps=  346 RMS= 0.85411E-03 Markov E=    -410.0343287     t=   247304.1
Qu      63013 E=     -387.6079039749 steps=  472 RMS= 0.96466E-03 Markov E=    -410.0343288     t=   247305.7
Qu      63014 E=     -410.0343284477 steps=  366 RMS= 0.96321E-03 Markov E=    -410.0343288     t=   247306.8
Qu      63015 E=     -402.1834323385 steps=  453 RMS= 0.64528E-03 Markov E=    -410.0343284     t=   247308.3
Qu      63016 E=     -398.2506960137 steps=  490 RMS= 0.88184E-03 Markov E=    -410.0343284     t=   247310.0
Qu      63017 E=     -400.1057630889 steps=  537 RMS= 0.83327E-03 Markov E=    -410.0343284     t=   247311.9
Qu      63018 E=     -410.0343435539 steps=  714 RMS= 0.56903E-03 Markov E=    -410.0343284     t=   247314.8
Qu      63019 E=     -394.4527436913 steps=  561 RMS= 0.97269E-03 Markov E=    -410.0343436     t=   247317.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63020  did not converge
Qu      63020 E=   919927.1779920569 steps= 4830 RMS= 0.21051E-01 Markov E=    -410.0343436     t=   247344.3
WARNING - Quench   63021  did not converge
Qu      63021 E=   919925.8611293882 steps=10000 RMS= 0.77427     Markov E=    -410.0343436     t=   247400.2
Qu      63022 E=     -398.2483376233 steps=  465 RMS= 0.78636E-03 Markov E=    -410.0343436     t=   247401.8
Qu      63023 E=     -405.0760985643 steps=  469 RMS= 0.98664E-03 Markov E=    -410.0343436     t=   247403.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63024  did not converge
Qu      63024 E=   407365.9194855829 steps= 6558 RMS= 0.26935E-01 Markov E=    -410.0343436     t=   247441.4
Qu      63025 E=     -400.0123736742 steps=  503 RMS= 0.93060E-03 Markov E=    -410.0343436     t=   247443.1
Qu      63026 E=     -395.6767946708 steps=  749 RMS= 0.94792E-03 Markov E=    -410.0343436     t=   247446.1
Qu      63027 E=     -405.0761048770 steps=  417 RMS= 0.97739E-03 Markov E=    -410.0343436     t=   247447.5
Qu      63028 E=     -402.1171855502 steps=  819 RMS= 0.98653E-03 Markov E=    -410.0343436     t=   247451.0
Qu      63029 E=     -391.3753685569 steps=  826 RMS= 0.93419E-03 Markov E=    -410.0343436     t=   247454.6
Qu      63030 E=     -410.3808439765 steps=  450 RMS= 0.99765E-03 Markov E=    -410.0343436     t=   247456.1
WARNING - Quench   63031  did not converge
Qu      63031 E=  1032265.7946576170 steps=10000 RMS=  10.210     Markov E=    -410.3808440     t=   247513.3
Qu      63032 E=     -405.3517303357 steps=  781 RMS= 0.78437E-03 Markov E=    -410.3808440     t=   247516.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63033  did not converge
Qu      63033 E=  1644847.8734284750 steps= 8619 RMS= 0.30335E-01 Markov E=    -410.3808440     t=   247565.4
Qu      63034 E=     -396.3405454222 steps=  451 RMS= 0.62987E-03 Markov E=    -410.3808440     t=   247566.9
WARNING - Quench   63035  did not converge
Qu      63035 E=  1014879.5718328180 steps=10000 RMS= 0.82479     Markov E=    -410.3808440     t=   247622.7
Qu      63036 E=     -402.9452644237 steps=  861 RMS= 0.92211E-03 Markov E=    -410.3808440     t=   247626.4
Qu      63037 E=     -410.3808238760 steps=  317 RMS= 0.98039E-03 Markov E=    -410.3808440     t=   247627.3
Qu      63038 E=     -410.3808631338 steps=  393 RMS= 0.91088E-03 Markov E=    -410.3808239     t=   247628.5
Qu      63039 E=     -410.3808671744 steps=  417 RMS= 0.93671E-03 Markov E=    -410.3808631     t=   247629.8
Qu      63040 E=     -410.3808340868 steps=  297 RMS= 0.90539E-03 Markov E=    -410.3808672     t=   247630.6
Qu      63041 E=     -405.3375317337 steps=  404 RMS= 0.89455E-03 Markov E=    -410.3808341     t=   247631.9
Qu      63042 E=     -405.3375202387 steps=  446 RMS= 0.90049E-03 Markov E=    -410.3808341     t=   247633.3
Qu      63043 E=     -405.3375331832 steps=  409 RMS= 0.77712E-03 Markov E=    -410.3808341     t=   247634.6
Qu      63044 E=     -398.0939718496 steps=  721 RMS= 0.88666E-03 Markov E=    -410.3808341     t=   247637.5
Qu      63045 E=     -405.3512073163 steps=  807 RMS= 0.86477E-03 Markov E=    -410.3808341     t=   247640.9
Qu      63046 E=     -405.3374833194 steps=  561 RMS= 0.99887E-03 Markov E=    -410.3808341     t=   247643.0
Qu      63047 E=     2101.6514626728 steps=  722 RMS= 0.91313E-03 Markov E=    -410.3808341     t=   247646.0
Qu      63048 E=     -402.2330563222 steps=  459 RMS= 0.79928E-03 Markov E=    -410.3808341     t=   247647.5
Qu      63049 E=     -383.0937940950 steps=  797 RMS= 0.88480E-03 Markov E=    -410.3808341     t=   247650.8
Qu      63050 E=     -405.3380138194 steps=  590 RMS= 0.97652E-03 Markov E=    -410.3808341     t=   247653.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      63051 E=     -410.3808597065 steps=  374 RMS= 0.80038E-03 Markov E=    -410.3808341     t=   247654.2
Qu      63052 E=     -392.7281744502 steps=  882 RMS= 0.90603E-03 Markov E=    -410.3808597     t=   247658.0
Qu      63053 E=     -410.3808529182 steps=  377 RMS= 0.91337E-03 Markov E=    -410.3808597     t=   247659.1
Qu      63054 E=     -405.3486785943 steps=  689 RMS= 0.91637E-03 Markov E=    -410.3808529     t=   247661.9
Qu      63055 E=     -405.3372203166 steps=  519 RMS= 0.90811E-03 Markov E=    -410.3808529     t=   247663.8
Qu      63056 E=     -410.3808740856 steps=  448 RMS= 0.87263E-03 Markov E=    -410.3808529     t=   247665.2
Qu      63057 E=     -410.3808435560 steps=  345 RMS= 0.98957E-03 Markov E=    -410.3808741     t=   247666.2
Qu      63058 E=     -397.1432547791 steps=  582 RMS= 0.81314E-03 Markov E=    -410.3808436     t=   247668.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63059  did not converge
Qu      63059 E=   418578.0957058032 steps= 5732 RMS= 0.26935E-02 Markov E=    -410.3808436     t=   247701.2
Qu      63060 E=     -393.0956595775 steps=  778 RMS= 0.63105E-03 Markov E=    -410.3808436     t=   247704.5
Qu      63061 E=     -398.1487857985 steps=  599 RMS= 0.90620E-03 Markov E=    -410.3808436     t=   247706.8
Qu      63062 E=     -388.8504882918 steps=  667 RMS= 0.72337E-03 Markov E=    -410.3808436     t=   247709.5
Qu      63063 E=     -398.2511830243 steps=  393 RMS= 0.85177E-03 Markov E=    -410.3808436     t=   247710.7
Qu      63064 E=     -378.9767720325 steps=  765 RMS= 0.55472E-03 Markov E=    -410.3808436     t=   247714.0
Qu      63065 E=     -405.3375224273 steps=  449 RMS= 0.78769E-03 Markov E=    -410.3808436     t=   247715.5
Qu      63066 E=     -394.8894409076 steps=  503 RMS= 0.98317E-03 Markov E=    -410.3808436     t=   247717.3
Qu      63067 E=     -405.3375243844 steps=  423 RMS= 0.94266E-03 Markov E=    -410.3808436     t=   247718.7
Qu      63068 E=     -400.2453496672 steps=  562 RMS= 0.93671E-03 Markov E=    -410.3808436     t=   247720.8
Qu      63069 E=     -405.3374918309 steps=  457 RMS= 0.97043E-03 Markov E=    -410.3808436     t=   247722.4
Qu      63070 E=     -407.2914367327 steps=  363 RMS= 0.93242E-03 Markov E=    -410.3808436     t=   247723.4
Qu      63071 E=     -389.0242332804 steps=  873 RMS= 0.84879E-03 Markov E=    -410.3808436     t=   247727.1
Qu      63072 E=     -405.3375133548 steps=  426 RMS= 0.86699E-03 Markov E=    -410.3808436     t=   247728.5
Qu      63073 E=     -405.3484105724 steps=  598 RMS= 0.66703E-03 Markov E=    -410.3808436     t=   247730.8
Qu      63074 E=     -390.3075684852 steps=  773 RMS= 0.97241E-03 Markov E=    -410.3808436     t=   247734.0
Qu      63075 E=     -410.3808516134 steps=  424 RMS= 0.79126E-03 Markov E=    -410.3808436     t=   247735.3
Qu      63076 E=     -410.3808464339 steps=  308 RMS= 0.96390E-03 Markov E=    -410.3808516     t=   247736.2
Qu      63077 E=     -410.3808505776 steps=  654 RMS= 0.97594E-03 Markov E=    -410.3808464     t=   247738.8
Qu      63078 E=     -410.3808488602 steps=  344 RMS= 0.97711E-03 Markov E=    -410.3808506     t=   247739.8
Qu      63079 E=     -410.3808398797 steps=  355 RMS= 0.98030E-03 Markov E=    -410.3808489     t=   247740.8
Qu      63080 E=     -408.1518357568 steps=  505 RMS= 0.93764E-03 Markov E=    -410.3808399     t=   247742.5
Qu      63081 E=     -387.8794026774 steps=  525 RMS= 0.79813E-03 Markov E=    -410.3808399     t=   247744.4
Qu      63082 E=     -398.1441101191 steps=  620 RMS= 0.98272E-03 Markov E=    -410.3808399     t=   247746.8
Qu      63083 E=     -410.3808336615 steps=  381 RMS= 0.86447E-03 Markov E=    -410.3808399     t=   247747.9
Qu      63084 E=     -400.0117574237 steps=  453 RMS= 0.83485E-03 Markov E=    -410.3808337     t=   247749.5
Qu      63085 E=     -397.7816365456 steps=  456 RMS= 0.85737E-03 Markov E=    -410.3808337     t=   247751.0
Qu      63086 E=     -405.3374723152 steps=  453 RMS= 0.81849E-03 Markov E=    -410.3808337     t=   247752.5
Qu      63087 E=     -400.2453472986 steps=  516 RMS= 0.92698E-03 Markov E=    -410.3808337     t=   247754.4
Qu      63088 E=     -409.7731673456 steps=  373 RMS= 0.96505E-03 Markov E=    -410.3808337     t=   247755.5
Qu      63089 E=     -391.4794048629 steps=  681 RMS= 0.99791E-03 Markov E=    -410.3808337     t=   247758.4
Qu      63090 E=     -407.2914662589 steps=  325 RMS= 0.95881E-03 Markov E=    -410.3808337     t=   247759.3
Qu      63091 E=     -382.2676916186 steps=  962 RMS= 0.98499E-03 Markov E=    -410.3808337     t=   247763.7
Qu      63092 E=     -410.3808684271 steps=  395 RMS= 0.79873E-03 Markov E=    -410.3808337     t=   247764.9
Qu      63093 E=     -394.6490475514 steps=  754 RMS= 0.83535E-03 Markov E=    -410.3808684     t=   247768.1
Qu      63094 E=     -400.2474221088 steps=  511 RMS= 0.85102E-03 Markov E=    -410.3808684     t=   247769.9
Qu      63095 E=     -378.9767802113 steps=  704 RMS= 0.96523E-03 Markov E=    -410.3808684     t=   247773.0
Qu      63096 E=     -397.9770510857 steps=  371 RMS= 0.96967E-03 Markov E=    -410.3808684     t=   247774.1
Qu      63097 E=     -410.0343207613 steps=  413 RMS= 0.90424E-03 Markov E=    -410.3808684     t=   247775.4
Qu      63098 E=     -405.3375038606 steps=  502 RMS= 0.85612E-03 Markov E=    -410.3808684     t=   247777.2
Qu      63099 E=     -410.3808203799 steps=  371 RMS= 0.93987E-03 Markov E=    -410.3808684     t=   247778.3
Qu      63100 E=     -384.9536948469 steps=  716 RMS= 0.74640E-03 Markov E=    -410.3808204     t=   247781.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      63101 E=     -410.3808356761 steps=  366 RMS= 0.94515E-03 Markov E=    -410.3808204     t=   247782.5
Qu      63102 E=     -384.9856535944 steps=  892 RMS= 0.77816E-03 Markov E=    -410.3808357     t=   247786.4
Qu      63103 E=     -399.5663421616 steps=  832 RMS= 0.57351E-03 Markov E=    -410.3808357     t=   247790.0
Qu      63104 E=     -388.1598075209 steps=  652 RMS= 0.87590E-03 Markov E=    -410.3808357     t=   247792.5
Qu      63105 E=     -405.3375127767 steps=  462 RMS= 0.97111E-03 Markov E=    -410.3808357     t=   247794.1
Qu      63106 E=     -410.3808057278 steps=  363 RMS= 0.89886E-03 Markov E=    -410.3808357     t=   247795.1
Qu      63107 E=     -410.3808358942 steps=  493 RMS= 0.97608E-03 Markov E=    -410.3808057     t=   247796.8
Qu      63108 E=     -405.3375033097 steps=  434 RMS= 0.89829E-03 Markov E=    -410.3808359     t=   247798.3
Qu      63109 E=     -390.2005522001 steps=  552 RMS= 0.90390E-03 Markov E=    -410.3808359     t=   247800.3
Qu      63110 E=     -405.3641245721 steps=  593 RMS= 0.92291E-03 Markov E=    -410.3808359     t=   247802.5
Qu      63111 E=     -410.3808349508 steps=  339 RMS= 0.95842E-03 Markov E=    -410.3808359     t=   247803.5
Qu      63112 E=     -405.4748648084 steps=  518 RMS= 0.90558E-03 Markov E=    -410.3808350     t=   247805.3
Qu      63113 E=     -405.3375203769 steps=  499 RMS= 0.96434E-03 Markov E=    -410.3808350     t=   247807.1
Qu      63114 E=     -405.3375293163 steps=  451 RMS= 0.97174E-03 Markov E=    -410.3808350     t=   247808.6
Qu      63115 E=     -410.3808395206 steps=  372 RMS= 0.89106E-03 Markov E=    -410.3808350     t=   247809.8
Qu      63116 E=     -399.7539694019 steps=  485 RMS= 0.90270E-03 Markov E=    -410.3808395     t=   247811.5
Qu      63117 E=     -410.3808128991 steps=  320 RMS= 0.95363E-03 Markov E=    -410.3808395     t=   247812.4
Qu      63118 E=     -410.3808414521 steps=  433 RMS= 0.91446E-03 Markov E=    -410.3808129     t=   247813.8
Qu      63119 E=     -410.3808474756 steps=  321 RMS= 0.87753E-03 Markov E=    -410.3808415     t=   247814.7
Qu      63120 E=     -400.2421718014 steps=  499 RMS= 0.88171E-03 Markov E=    -410.3808475     t=   247816.5
Qu      63121 E=     -394.5739206516 steps=  932 RMS= 0.60939E-03 Markov E=    -410.3808475     t=   247820.7
Qu      63122 E=     -395.0876099893 steps=  687 RMS= 0.86037E-03 Markov E=    -410.3808475     t=   247823.6
Qu      63123 E=     -391.3441413970 steps=  702 RMS= 0.95914E-03 Markov E=    -410.3808475     t=   247826.5
Qu      63124 E=     -410.3808312338 steps=  541 RMS= 0.92589E-03 Markov E=    -410.3808475     t=   247828.5
Qu      63125 E=     -409.8002960298 steps=  414 RMS= 0.95757E-03 Markov E=    -410.3808312     t=   247829.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63126  did not converge
Qu      63126 E=   557870.2186214135 steps= 5264 RMS= 0.67260E-02 Markov E=    -409.8002960     t=   247859.3
Qu      63127 E=     -409.8002709418 steps=  442 RMS= 0.83222E-03 Markov E=    -409.8002960     t=   247860.7
Qu      63128 E=     -409.8002815568 steps=  440 RMS= 0.95943E-03 Markov E=    -409.8002709     t=   247862.1
Qu      63129 E=     -392.5991676585 steps=  711 RMS= 0.92619E-03 Markov E=    -409.8002816     t=   247865.1
Qu      63130 E=     -398.2348773456 steps=  465 RMS= 0.94381E-03 Markov E=    -409.8002816     t=   247866.7
Qu      63131 E=     -405.6788940708 steps=  492 RMS= 0.92632E-03 Markov E=    -409.8002816     t=   247868.3
Qu      63132 E=     -405.6789601646 steps=  483 RMS= 0.98505E-03 Markov E=    -409.8002816     t=   247870.0
Qu      63133 E=     -405.6789460564 steps=  447 RMS= 0.85849E-03 Markov E=    -409.8002816     t=   247871.4
Qu      63134 E=     -395.3789850457 steps=  601 RMS= 0.91438E-03 Markov E=    -409.8002816     t=   247873.7
Qu      63135 E=     -398.2345253349 steps=  392 RMS= 0.86497E-03 Markov E=    -409.8002816     t=   247874.9
Qu      63136 E=     -394.1538407595 steps=  396 RMS= 0.94766E-03 Markov E=    -409.8002816     t=   247876.2
Qu      63137 E=     -409.8002724254 steps=  322 RMS= 0.96930E-03 Markov E=    -409.8002816     t=   247877.0
Qu      63138 E=     -403.4538071613 steps=  503 RMS= 0.93792E-03 Markov E=    -409.8002724     t=   247878.8
Qu      63139 E=     -410.3808684359 steps=  520 RMS= 0.89294E-03 Markov E=    -409.8002724     t=   247880.7
Qu      63140 E=     2928.5533803115 steps=  867 RMS= 0.90716E-03 Markov E=    -410.3808684     t=   247884.4
Qu      63141 E=     -410.3808571018 steps=  350 RMS= 0.92926E-03 Markov E=    -410.3808684     t=   247885.4
Qu      63142 E=     -398.1441292350 steps=  364 RMS= 0.81441E-03 Markov E=    -410.3808571     t=   247886.5
Qu      63143 E=     -387.6234067295 steps=  668 RMS= 0.98127E-03 Markov E=    -410.3808571     t=   247889.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63144  did not converge
Qu      63144 E=   919929.6330785376 steps= 6950 RMS= 0.87101E-02 Markov E=    -410.3808571     t=   247928.2
Qu      63145 E=     -403.1349633615 steps=  414 RMS= 0.85448E-03 Markov E=    -410.3808571     t=   247929.5
Qu      63146 E=     -410.3808426443 steps=  296 RMS= 0.80339E-03 Markov E=    -410.3808571     t=   247930.3
Qu      63147 E=     -410.4065273099 steps=  799 RMS= 0.91778E-03 Markov E=    -410.3808426     t=   247933.6
Qu      63148 E=     -378.4082543980 steps=  715 RMS= 0.90407E-03 Markov E=    -410.4065273     t=   247936.5
Qu      63149 E=     -410.3808312534 steps=  402 RMS= 0.94260E-03 Markov E=    -410.4065273     t=   247937.8
Qu      63150 E=     -398.1441013717 steps=  423 RMS= 0.97008E-03 Markov E=    -410.3808313     t=   247939.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      63151 E=     -398.2112024142 steps=  437 RMS= 0.99798E-03 Markov E=    -410.3808313     t=   247940.5
Qu      63152 E=     -405.3375198304 steps=  358 RMS= 0.94243E-03 Markov E=    -410.3808313     t=   247941.5
Qu      63153 E=     -394.3225410291 steps=  460 RMS= 0.93310E-03 Markov E=    -410.3808313     t=   247943.1
Qu      63154 E=     -410.3808451228 steps=  374 RMS= 0.97489E-03 Markov E=    -410.3808313     t=   247944.2
Qu      63155 E=   147612.0457977697 steps= 5895 RMS= 0.95947E-03 Markov E=    -410.3808451     t=   247977.1
Qu      63156 E=     -404.2366100167 steps=  705 RMS= 0.86376E-03 Markov E=    -410.3808451     t=   247979.9
Qu      63157 E=     -400.5218694210 steps=  464 RMS= 0.97508E-03 Markov E=    -410.3808451     t=   247981.5
Qu      63158 E=     -410.0342670544 steps=  366 RMS= 0.89800E-03 Markov E=    -410.3808451     t=   247982.5
Qu      63159 E=     -393.2149232380 steps=  619 RMS= 0.97085E-03 Markov E=    -410.0342671     t=   247984.9
Qu      63160 E=     -410.0343130654 steps=  361 RMS= 0.92915E-03 Markov E=    -410.0342671     t=   247986.0
Qu      63161 E=     -393.2757788614 steps=  594 RMS= 0.98417E-03 Markov E=    -410.0343131     t=   247988.3
Qu      63162 E=     -405.0812550258 steps=  485 RMS= 0.94444E-03 Markov E=    -410.0343131     t=   247989.9
Qu      63163 E=     -405.0812553622 steps=  576 RMS= 0.79780E-03 Markov E=    -410.0343131     t=   247992.1
Qu      63164 E=     -410.0343302509 steps=  383 RMS= 0.77398E-03 Markov E=    -410.0343131     t=   247993.2
Qu      63165 E=     -410.0342538807 steps=  288 RMS= 0.92406E-03 Markov E=    -410.0343303     t=   247994.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63166  did not converge
Qu      63166 E=   557876.1676354472 steps= 6362 RMS= 0.89926E-02 Markov E=    -410.0342539     t=   248029.3
Qu      63167 E=     -410.0343323029 steps=  343 RMS= 0.67884E-03 Markov E=    -410.0342539     t=   248030.3
Qu      63168 E=     -399.5537730277 steps=  420 RMS= 0.96646E-03 Markov E=    -410.0343323     t=   248031.6
Qu      63169 E=     -388.3243912171 steps=  657 RMS= 0.73870E-03 Markov E=    -410.0343323     t=   248034.3
Qu      63170 E=     -405.3383471621 steps=  545 RMS= 0.99475E-03 Markov E=    -410.0343323     t=   248036.3
Qu      63171 E=     -399.4104263402 steps=  448 RMS= 0.81602E-03 Markov E=    -410.0343323     t=   248037.7
Qu      63172 E=     -386.9132379942 steps=  671 RMS= 0.72170E-03 Markov E=    -410.0343323     t=   248040.5
Qu      63173 E=     -410.0611054845 steps=  737 RMS= 0.85626E-03 Markov E=    -410.0343323     t=   248043.6
Qu      63174 E=     -395.2735197194 steps=  423 RMS= 0.96389E-03 Markov E=    -410.0611055     t=   248044.9
Qu      63175 E=     -399.5561613280 steps=  474 RMS= 0.91819E-03 Markov E=    -410.0611055     t=   248046.6
Qu      63176 E=     -400.0117101100 steps=  408 RMS= 0.96131E-03 Markov E=    -410.0611055     t=   248047.8
Qu      63177 E=     -410.0343191053 steps=  400 RMS= 0.87532E-03 Markov E=    -410.0611055     t=   248049.1
Qu      63178 E=     -410.0343372904 steps=  313 RMS= 0.93554E-03 Markov E=    -410.0343191     t=   248050.0
Qu      63179 E=     -400.1057532917 steps=  447 RMS= 0.91490E-03 Markov E=    -410.0343373     t=   248051.4
Qu      63180 E=     -405.0760827740 steps=  448 RMS= 0.88171E-03 Markov E=    -410.0343373     t=   248052.9
Qu      63181 E=     -391.8503693639 steps=  710 RMS= 0.81417E-03 Markov E=    -410.0343373     t=   248056.0
Qu      63182 E=     -410.0343389729 steps=  431 RMS= 0.94158E-03 Markov E=    -410.0343373     t=   248057.4
Qu      63183 E=     -393.1563327250 steps=  404 RMS= 0.96268E-03 Markov E=    -410.0343390     t=   248058.6
Qu      63184 E=     -405.0414437851 steps=  670 RMS= 0.96340E-03 Markov E=    -410.0343390     t=   248061.3
Qu      63185 E=     -405.3119917483 steps=  702 RMS= 0.95966E-03 Markov E=    -410.0343390     t=   248064.1
Qu      63186 E=     -405.0760778305 steps=  498 RMS= 0.96868E-03 Markov E=    -410.0343390     t=   248065.8
Qu      63187 E=     -405.0761163135 steps=  445 RMS= 0.76050E-03 Markov E=    -410.0343390     t=   248067.3
Qu      63188 E=     -410.0343152212 steps=  374 RMS= 0.96069E-03 Markov E=    -410.0343390     t=   248068.5
Qu      63189 E=     -410.0343268962 steps=  329 RMS= 0.88056E-03 Markov E=    -410.0343152     t=   248069.4
Qu      63190 E=     -405.0761038965 steps=  565 RMS= 0.88007E-03 Markov E=    -410.0343269     t=   248071.6
Qu      63191 E=     -400.9984562772 steps=  762 RMS= 0.95762E-03 Markov E=    -410.0343269     t=   248074.7
Qu      63192 E=     -410.0343165900 steps=  543 RMS= 0.95109E-03 Markov E=    -410.0343269     t=   248076.7
Qu      63193 E=     -410.0343271348 steps=  759 RMS= 0.71333E-03 Markov E=    -410.0343166     t=   248080.0
Qu      63194 E=     -401.8132008592 steps=  678 RMS= 0.82634E-03 Markov E=    -410.0343271     t=   248082.8
Qu      63195 E=     -400.9924476238 steps=  506 RMS= 0.88578E-03 Markov E=    -410.0343271     t=   248084.6
Qu      63196 E=     -405.0761072144 steps=  371 RMS= 0.73926E-03 Markov E=    -410.0343271     t=   248085.7
Qu      63197 E=     -404.7975214956 steps=  664 RMS= 0.96561E-03 Markov E=    -410.0343271     t=   248088.4
Qu      63198 E=     -393.8873116740 steps=  561 RMS= 0.92692E-03 Markov E=    -410.0343271     t=   248090.5
Qu      63199 E=     -410.0343212478 steps=  381 RMS= 0.94571E-03 Markov E=    -410.0343271     t=   248091.6
Qu      63200 E=     -405.0760972433 steps=  466 RMS= 0.91179E-03 Markov E=    -410.0343212     t=   248093.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      63201 E=     -395.4101710771 steps=  443 RMS= 0.89528E-03 Markov E=    -410.0343212     t=   248094.7
Qu      63202 E=     -410.0343112929 steps=  314 RMS= 0.96317E-03 Markov E=    -410.0343212     t=   248095.5
Qu      63203 E=     -384.5706941659 steps=  880 RMS= 0.93693E-03 Markov E=    -410.0343113     t=   248099.3
Qu      63204 E=     -410.0343296416 steps=  318 RMS= 0.79433E-03 Markov E=    -410.0343113     t=   248100.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63205  did not converge
Qu      63205 E=   407356.1052796567 steps= 3797 RMS= 0.12527E-02 Markov E=    -410.0343296     t=   248121.3
Qu      63206 E=     -388.6911265645 steps=  724 RMS= 0.80618E-03 Markov E=    -410.0343296     t=   248124.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63207  did not converge
Qu      63207 E=   418575.3608476735 steps= 5923 RMS= 0.51273E-02 Markov E=    -410.0343296     t=   248158.2
Qu      63208 E=     4448.3859669183 steps=  788 RMS= 0.97981E-03 Markov E=    -410.0343296     t=   248161.6
Qu      63209 E=     -403.6829763832 steps=  454 RMS= 0.83556E-03 Markov E=    -410.0343296     t=   248163.1
Qu      63210 E=     -398.2483321769 steps=  548 RMS= 0.92771E-03 Markov E=    -410.0343296     t=   248165.1
Qu      63211 E=     -405.3375104211 steps=  471 RMS= 0.98596E-03 Markov E=    -410.0343296     t=   248166.7
Qu      63212 E=     -410.0343231188 steps=  485 RMS= 0.93471E-03 Markov E=    -410.0343296     t=   248168.4
Qu      63213 E=     -405.0761094318 steps=  492 RMS= 0.93423E-03 Markov E=    -410.0343231     t=   248170.0
Qu      63214 E=     -387.5419297298 steps=  692 RMS= 0.99794E-03 Markov E=    -410.0343231     t=   248172.8
Qu      63215 E=     -400.0117382786 steps=  422 RMS= 0.86545E-03 Markov E=    -410.0343231     t=   248174.1
Qu      63216 E=     -405.0760947690 steps=  411 RMS= 0.87483E-03 Markov E=    -410.0343231     t=   248175.4
Qu      63217 E=     -410.0343047596 steps=  320 RMS= 0.99650E-03 Markov E=    -410.0343231     t=   248176.3
Qu      63218 E=     -400.0117520817 steps=  669 RMS= 0.92421E-03 Markov E=    -410.0343048     t=   248179.0
Qu      63219 E=     -410.0343230089 steps=  352 RMS= 0.85458E-03 Markov E=    -410.0343048     t=   248180.0
Qu      63220 E=     -394.6392918651 steps=  422 RMS= 0.94291E-03 Markov E=    -410.0343230     t=   248181.3
Qu      63221 E=     -410.0343118059 steps=  308 RMS= 0.76300E-03 Markov E=    -410.0343230     t=   248182.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63222  did not converge
Qu      63222 E=   407365.2048395824 steps= 6883 RMS= 0.25480E-02 Markov E=    -410.0343118     t=   248220.7
Qu      63223 E=     -387.8680117729 steps=  707 RMS= 0.89995E-03 Markov E=    -410.0343118     t=   248223.6
Qu      63224 E=     -396.9410851950 steps=  607 RMS= 0.97978E-03 Markov E=    -410.0343118     t=   248226.0
Qu      63225 E=     -410.0342878720 steps=  322 RMS= 0.98700E-03 Markov E=    -410.0343118     t=   248226.9
Qu      63226 E=     -410.0343187454 steps=  398 RMS= 0.94848E-03 Markov E=    -410.0342879     t=   248228.2
Qu      63227 E=     -373.6653605474 steps= 1142 RMS= 0.66528E-03 Markov E=    -410.0343187     t=   248233.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63228  did not converge
Qu      63228 E=   557864.6877624898 steps= 4553 RMS= 0.34103E-02 Markov E=    -410.0343187     t=   248258.3
Qu      63229 E=     -397.4980744553 steps=  425 RMS= 0.95390E-03 Markov E=    -410.0343187     t=   248259.6
Qu      63230 E=     -405.0761072900 steps=  474 RMS= 0.96796E-03 Markov E=    -410.0343187     t=   248261.2
Qu      63231 E=     -410.0343582250 steps=  471 RMS= 0.83116E-03 Markov E=    -410.0343187     t=   248262.8
Qu      63232 E=     -405.0666949590 steps=  579 RMS= 0.94777E-03 Markov E=    -410.0343582     t=   248264.9
Qu      63233 E=     -400.0120118386 steps=  481 RMS= 0.71030E-03 Markov E=    -410.0343582     t=   248266.5
Qu      63234 E=     -406.5737923923 steps=  380 RMS= 0.90078E-03 Markov E=    -410.0343582     t=   248267.6
Qu      63235 E=     -398.2518979658 steps=  521 RMS= 0.87038E-03 Markov E=    -410.0343582     t=   248269.4
Qu      63236 E=     1184.1405872022 steps=  828 RMS= 0.95593E-03 Markov E=    -410.0343582     t=   248272.8
Qu      63237 E=     -395.6822049126 steps=  497 RMS= 0.91775E-03 Markov E=    -410.0343582     t=   248274.5
Qu      63238 E=     -410.0342889575 steps=  307 RMS= 0.94058E-03 Markov E=    -410.0343582     t=   248275.4
Qu      63239 E=     -406.9779058865 steps=  389 RMS= 0.96405E-03 Markov E=    -410.0342890     t=   248276.5
Qu      63240 E=     -391.0493201202 steps=  766 RMS= 0.96709E-03 Markov E=    -410.0342890     t=   248279.7
Qu      63241 E=     -405.3375108045 steps=  466 RMS= 0.91838E-03 Markov E=    -410.0342890     t=   248281.2
Qu      63242 E=     -382.0082892376 steps=  698 RMS= 0.86081E-03 Markov E=    -405.3375108     t=   248283.9
Qu      63243 E=     -382.3678629240 steps=  550 RMS= 0.91175E-03 Markov E=    -405.3375108     t=   248285.8
Qu      63244 E=     -405.3375046375 steps=  418 RMS= 0.88733E-03 Markov E=    -405.3375108     t=   248287.1
Qu      63245 E=     -405.3377088439 steps=  500 RMS= 0.92339E-03 Markov E=    -405.3375046     t=   248288.8
Qu      63246 E=     -400.2421605980 steps=  379 RMS= 0.75086E-03 Markov E=    -405.3377088     t=   248289.9
Qu      63247 E=     -405.3542397947 steps=  747 RMS= 0.81909E-03 Markov E=    -405.3377088     t=   248293.0
Qu      63248 E=     -410.4643342303 steps=  580 RMS= 0.97662E-03 Markov E=    -405.3542398     t=   248295.1
Qu      63249 E=     -410.3808429874 steps=  314 RMS= 0.93118E-03 Markov E=    -410.4643342     t=   248295.9
Qu      63250 E=     -410.0343224275 steps=  395 RMS= 0.88929E-03 Markov E=    -410.3808430     t=   248297.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      63251 E=     -410.0343009517 steps=  358 RMS= 0.84834E-03 Markov E=    -410.0343224     t=   248298.2
Qu      63252 E=     -410.0343141085 steps=  367 RMS= 0.98924E-03 Markov E=    -410.0343010     t=   248299.2
Qu      63253 E=     -399.5548717858 steps=  714 RMS= 0.72698E-03 Markov E=    -410.0343141     t=   248302.1
WARNING - Quench   63254  did not converge
Qu      63254 E=   912834.4931229400 steps=10000 RMS= 0.57539E-01 Markov E=    -410.0343141     t=   248356.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63255  did not converge
Qu      63255 E=   407362.2251082697 steps= 4552 RMS= 0.74968E-02 Markov E=    -410.0343141     t=   248381.3
Qu      63256 E=     -405.0761142321 steps=  463 RMS= 0.95541E-03 Markov E=    -410.0343141     t=   248382.8
Qu      63257 E=     -410.0343183653 steps=  354 RMS= 0.90995E-03 Markov E=    -410.0343141     t=   248383.9
Qu      63258 E=     -410.0342807004 steps=  326 RMS= 0.99776E-03 Markov E=    -410.0343184     t=   248384.8
Qu      63259 E=     -405.0761109010 steps=  463 RMS= 0.92772E-03 Markov E=    -410.0342807     t=   248386.3
Qu      63260 E=     -405.3374338234 steps=  596 RMS= 0.94270E-03 Markov E=    -410.0342807     t=   248388.5
Qu      63261 E=     -387.4631936798 steps=  619 RMS= 0.92885E-03 Markov E=    -410.0342807     t=   248390.9
Qu      63262 E=     -410.0343272375 steps=  307 RMS= 0.91487E-03 Markov E=    -410.0342807     t=   248391.7
Qu      63263 E=     -405.3375308972 steps=  463 RMS= 0.74322E-03 Markov E=    -410.0343272     t=   248393.3
Qu      63264 E=     2977.5895959601 steps=  885 RMS= 0.89174E-03 Markov E=    -410.0343272     t=   248397.1
Qu      63265 E=     -410.0343199694 steps=  350 RMS= 0.92356E-03 Markov E=    -410.0343272     t=   248398.1
Qu      63266 E=     -405.0760514888 steps=  468 RMS= 0.84086E-03 Markov E=    -410.0343200     t=   248399.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63267  did not converge
Qu      63267 E=   557877.3532407579 steps= 6134 RMS= 0.19310E-01 Markov E=    -410.0343200     t=   248432.9
Qu      63268 E=     -410.0343377179 steps=  439 RMS= 0.80230E-03 Markov E=    -410.0343200     t=   248434.2
Qu      63269 E=     -405.0760962654 steps=  419 RMS= 0.98294E-03 Markov E=    -410.0343377     t=   248435.5
Qu      63270 E=     -405.0761062852 steps=  474 RMS= 0.97026E-03 Markov E=    -410.0343377     t=   248437.1
Qu      63271 E=     -410.0343287538 steps=  368 RMS= 0.97095E-03 Markov E=    -410.0343377     t=   248438.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63272  did not converge
Qu      63272 E=     -395.1129184010 steps=  975 RMS= 0.15965     Markov E=    -410.0343288     t=   248442.6
Qu      63273 E=     -410.0343006366 steps=  314 RMS= 0.96717E-03 Markov E=    -410.0343288     t=   248443.4
Qu      63274 E=     -410.0343241647 steps=  353 RMS= 0.87335E-03 Markov E=    -410.0343006     t=   248444.4
Qu      63275 E=     -405.3381116306 steps=  526 RMS= 0.73036E-03 Markov E=    -410.0343242     t=   248446.3
Qu      63276 E=     -393.6315784053 steps=  748 RMS= 0.83968E-03 Markov E=    -410.0343242     t=   248449.3
Qu      63277 E=     -393.3760307141 steps=  462 RMS= 0.90437E-03 Markov E=    -410.0343242     t=   248450.8
Qu      63278 E=     -410.0343697325 steps=  764 RMS= 0.71739E-03 Markov E=    -410.0343242     t=   248453.9
Qu      63279 E=     -410.0342779052 steps=  332 RMS= 0.96276E-03 Markov E=    -410.0343697     t=   248454.9
Qu      63280 E=     -405.0761179048 steps=  458 RMS= 0.96204E-03 Markov E=    -410.0342779     t=   248456.3
Qu      63281 E=     -410.0343072389 steps=  365 RMS= 0.98372E-03 Markov E=    -410.0342779     t=   248457.4
Qu      63282 E=     -391.3753715163 steps=  675 RMS= 0.99477E-03 Markov E=    -410.0343072     t=   248460.0
Qu      63283 E=     -410.0343255000 steps=  344 RMS= 0.99159E-03 Markov E=    -410.0343072     t=   248460.9
Qu      63284 E=     -405.0828233716 steps=  593 RMS= 0.91117E-03 Markov E=    -410.0343255     t=   248463.1
Qu      63285 E=     -391.6483235056 steps=  833 RMS= 0.89493E-03 Markov E=    -410.0343255     t=   248466.6
Qu      63286 E=     -401.7491276298 steps=  506 RMS= 0.95801E-03 Markov E=    -410.0343255     t=   248468.4
Qu      63287 E=     -405.0761176933 steps=  443 RMS= 0.96504E-03 Markov E=    -410.0343255     t=   248469.8
Qu      63288 E=     -405.0761007262 steps=  439 RMS= 0.78140E-03 Markov E=    -410.0343255     t=   248471.2
Qu      63289 E=     -405.3376352242 steps=  546 RMS= 0.74015E-03 Markov E=    -410.0343255     t=   248473.1
Qu      63290 E=     -410.0343404381 steps=  599 RMS= 0.91566E-03 Markov E=    -405.3376352     t=   248475.4
Qu      63291 E=     -400.0117433118 steps=  416 RMS= 0.90307E-03 Markov E=    -410.0343404     t=   248476.7
Qu      63292 E=     -410.0719974222 steps=  826 RMS= 0.99832E-03 Markov E=    -410.0343404     t=   248480.0
Qu      63293 E=     -400.0117453763 steps=  406 RMS= 0.86530E-03 Markov E=    -410.0719974     t=   248481.3
Qu      63294 E=     -410.0343094877 steps=  291 RMS= 0.91980E-03 Markov E=    -410.0719974     t=   248482.0
Qu      63295 E=     -410.0343150783 steps=  416 RMS= 0.75967E-03 Markov E=    -410.0343095     t=   248483.3
Qu      63296 E=     -410.0343155979 steps=  327 RMS= 0.96868E-03 Markov E=    -410.0343151     t=   248484.2
Qu      63297 E=     -410.0343312561 steps=  369 RMS= 0.98779E-03 Markov E=    -410.0343156     t=   248485.3
Qu      63298 E=     -388.6019404544 steps=  496 RMS= 0.99424E-03 Markov E=    -410.0343313     t=   248487.0
Qu      63299 E=     -391.9761353439 steps=  485 RMS= 0.99429E-03 Markov E=    -410.0343313     t=   248488.6
Qu      63300 E=     -397.9542334744 steps=  443 RMS= 0.95171E-03 Markov E=    -410.0343313     t=   248490.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
WARNING - Quench   63301  did not converge
Qu      63301 E=  1003911.8180386750 steps=10000 RMS=  1.4759     Markov E=    -410.0343313     t=   248544.8
Qu      63302 E=     -410.0342899996 steps=  294 RMS= 0.86599E-03 Markov E=    -410.0343313     t=   248545.6
Qu      63303 E=     -410.0343194148 steps=  546 RMS= 0.93551E-03 Markov E=    -410.0342900     t=   248547.6
Qu      63304 E=     -398.2483322908 steps=  447 RMS= 0.88782E-03 Markov E=    -410.0343194     t=   248549.0
Qu      63305 E=     -409.7796776647 steps=  845 RMS= 0.94641E-03 Markov E=    -410.0343194     t=   248552.5
Qu      63306 E=     -406.5737802024 steps=  374 RMS= 0.91020E-03 Markov E=    -409.7796777     t=   248553.5
Qu      63307 E=     -410.0343336547 steps=  418 RMS= 0.96295E-03 Markov E=    -409.7796777     t=   248554.8
Qu      63308 E=     -398.0104312065 steps=  462 RMS= 0.83847E-03 Markov E=    -410.0343337     t=   248556.3
Qu      63309 E=     -392.8189518630 steps= 1016 RMS= 0.77752E-03 Markov E=    -410.0343337     t=   248560.9
Qu      63310 E=     -405.3375213992 steps=  524 RMS= 0.96019E-03 Markov E=    -410.0343337     t=   248562.7
Qu      63311 E=     -405.0864645258 steps=  661 RMS= 0.85668E-03 Markov E=    -410.0343337     t=   248565.2
Qu      63312 E=     -386.4144124378 steps=  853 RMS= 0.97417E-03 Markov E=    -410.0343337     t=   248568.6
Qu      63313 E=     -410.0343387986 steps=  368 RMS= 0.99344E-03 Markov E=    -410.0343337     t=   248569.7
Qu      63314 E=     -404.8946784034 steps=  432 RMS= 0.89646E-03 Markov E=    -410.0343388     t=   248571.1
Qu      63315 E=     -410.0343342218 steps=  479 RMS= 0.85628E-03 Markov E=    -410.0343388     t=   248572.6
Qu      63316 E=     -403.6829933385 steps=  493 RMS= 0.71121E-03 Markov E=    -410.0343342     t=   248574.3
Qu      63317 E=     -410.0343292115 steps=  435 RMS= 0.57073E-03 Markov E=    -410.0343342     t=   248575.7
Qu      63318 E=     -395.0801153869 steps=  734 RMS= 0.79403E-03 Markov E=    -410.0343292     t=   248578.7
Qu      63319 E=     -410.0343059784 steps=  356 RMS= 0.93952E-03 Markov E=    -410.0343292     t=   248579.7
Qu      63320 E=     -381.2675656485 steps=  752 RMS= 0.97221E-03 Markov E=    -410.0343060     t=   248582.7
Qu      63321 E=     -405.0760966440 steps=  469 RMS= 0.87623E-03 Markov E=    -410.0343060     t=   248584.3
Qu      63322 E=     -410.3808226316 steps=  423 RMS= 0.97689E-03 Markov E=    -410.0343060     t=   248585.6
Qu      63323 E=     -409.8002804210 steps=  340 RMS= 0.68795E-03 Markov E=    -410.3808226     t=   248586.6
Qu      63324 E=     -405.6787446267 steps=  702 RMS= 0.91659E-03 Markov E=    -409.8002804     t=   248589.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63325  did not converge
Qu      63325 E=   551597.6205900027 steps=  284 RMS=  275.54     Markov E=    -409.8002804     t=   248590.8
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      63326 E=     -409.8002677610 steps=  373 RMS= 0.98158E-03 Markov E=    -409.8002804     t=   248591.9
Qu      63327 E=     -409.8002845248 steps=  364 RMS= 0.79736E-03 Markov E=    -409.8002678     t=   248592.9
Qu      63328 E=     -405.6789593665 steps=  574 RMS= 0.99223E-03 Markov E=    -409.8002845     t=   248595.0
Qu      63329 E=     -409.8002499130 steps=  476 RMS= 0.89769E-03 Markov E=    -409.8002845     t=   248596.6
Qu      63330 E=   161527.1533104728 steps= 5460 RMS= 0.95124E-03 Markov E=    -409.8002499     t=   248625.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63331  did not converge
Qu      63331 E=     -392.1790871609 steps=  996 RMS= 0.18282E-01 Markov E=    -409.8002499     t=   248630.3
Qu      63332 E=     -409.8002068365 steps=  638 RMS= 0.92187E-03 Markov E=    -409.8002499     t=   248632.7
Qu      63333 E=     -409.8002435732 steps=  650 RMS= 0.89147E-03 Markov E=    -409.8002068     t=   248635.3
Qu      63334 E=     -408.2077060556 steps=  480 RMS= 0.98022E-03 Markov E=    -409.8002436     t=   248636.9
Qu      63335 E=     -408.2077017043 steps=  359 RMS= 0.97140E-03 Markov E=    -408.2077061     t=   248637.9
Qu      63336 E=     -403.7888134505 steps=  664 RMS= 0.93611E-03 Markov E=    -408.2077017     t=   248640.5
Qu      63337 E=     -386.8939546348 steps=  631 RMS= 0.93468E-03 Markov E=    -408.2077017     t=   248642.9
Qu      63338 E=     -399.9605665031 steps=  899 RMS= 0.90276E-03 Markov E=    -408.2077017     t=   248646.7
Qu      63339 E=     -403.7888208659 steps=  576 RMS= 0.87959E-03 Markov E=    -408.2077017     t=   248648.8
WARNING - Quench   63340  did not converge
Qu      63340 E=   550044.2644621151 steps=10000 RMS=  2.1851     Markov E=    -408.2077017     t=   248703.6
Qu      63341 E=     -408.2077106303 steps=  362 RMS= 0.74669E-03 Markov E=    -408.2077017     t=   248704.7
Qu      63342 E=     -392.5857010676 steps=  505 RMS= 0.86229E-03 Markov E=    -408.2077106     t=   248706.4
Qu      63343 E=     -390.4508656837 steps= 1391 RMS= 0.69252E-03 Markov E=    -408.2077106     t=   248712.7
Qu      63344 E=     -408.2077301946 steps=  385 RMS= 0.86769E-03 Markov E=    -408.2077106     t=   248713.8
Qu      63345 E=     -389.8582893774 steps=  657 RMS= 0.89636E-03 Markov E=    -408.2077302     t=   248716.4
Qu      63346 E=     -396.2029799344 steps=  378 RMS= 0.78745E-03 Markov E=    -408.2077302     t=   248717.5
Qu      63347 E=     -403.7888970406 steps=  439 RMS= 0.93571E-03 Markov E=    -408.2077302     t=   248718.9
Qu      63348 E=     -399.4313939043 steps=  632 RMS= 0.93257E-03 Markov E=    -408.2077302     t=   248721.3
Qu      63349 E=     -399.4314465971 steps=  811 RMS= 0.69682E-03 Markov E=    -408.2077302     t=   248724.8
Qu      63350 E=     -397.9862135828 steps=  837 RMS= 0.82222E-03 Markov E=    -408.2077302     t=   248728.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      63351 E=     -406.6823778331 steps=  582 RMS= 0.98091E-03 Markov E=    -408.2077302     t=   248730.6
Qu      63352 E=     -408.2077164746 steps=  316 RMS= 0.87895E-03 Markov E=    -408.2077302     t=   248731.4
Qu      63353 E=     -403.7888689607 steps=  474 RMS= 0.93337E-03 Markov E=    -408.2077165     t=   248733.0
Qu      63354 E=     -387.8893777129 steps=  638 RMS= 0.99516E-03 Markov E=    -408.2077165     t=   248735.4
Qu      63355 E=     -409.7731678657 steps=  430 RMS= 0.99046E-03 Markov E=    -408.2077165     t=   248736.8
Qu      63356 E=     -382.8999074733 steps=  656 RMS= 0.92285E-03 Markov E=    -409.7731679     t=   248739.3
Qu      63357 E=     -405.3526907218 steps=  768 RMS= 0.51880E-03 Markov E=    -409.7731679     t=   248742.3
Qu      63358 E=     -388.1230447049 steps=  567 RMS= 0.98679E-03 Markov E=    -409.7731679     t=   248744.4
Qu      63359 E=     -404.3980256568 steps=  457 RMS= 0.84516E-03 Markov E=    -409.7731679     t=   248745.9
Qu      63360 E=     -405.3442602434 steps=  748 RMS= 0.90314E-03 Markov E=    -409.7731679     t=   248748.9
Qu      63361 E=     -378.0151591099 steps=  672 RMS= 0.99438E-03 Markov E=    -409.7731679     t=   248751.3
Qu      63362 E=     -384.5749882624 steps=  522 RMS= 0.97318E-03 Markov E=    -409.7731679     t=   248753.1
Qu      63363 E=     -404.6829258006 steps=  471 RMS= 0.89252E-03 Markov E=    -409.7731679     t=   248754.7
Qu      63364 E=     -402.4005250564 steps=  812 RMS= 0.71042E-03 Markov E=    -409.7731679     t=   248758.1
Qu      63365 E=     -396.3847139397 steps=  732 RMS= 0.88854E-03 Markov E=    -409.7731679     t=   248761.0
Qu      63366 E=     -404.6830168267 steps=  451 RMS= 0.83516E-03 Markov E=    -409.7731679     t=   248762.5
Qu      63367 E=     -410.3808709680 steps=  402 RMS= 0.68123E-03 Markov E=    -409.7731679     t=   248763.7
Qu      63368 E=     -400.2453485246 steps=  585 RMS= 0.90484E-03 Markov E=    -410.3808710     t=   248765.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63369  did not converge
Qu      63369 E=   405176.6268296572 steps= 8878 RMS= 0.22255E-02 Markov E=    -410.3808710     t=   248812.8
Qu      63370 E=     -405.3374939095 steps=  646 RMS= 0.87483E-03 Markov E=    -410.3808710     t=   248815.4
WARNING - Quench   63371  did not converge
Qu      63371 E=  1644862.5524539940 steps=10000 RMS=  1.1433     Markov E=    -410.3808710     t=   248870.4
Qu      63372 E=     -384.8319670283 steps=  684 RMS= 0.78916E-03 Markov E=    -410.3808710     t=   248873.0
Qu      63373 E=     -410.3806290577 steps=  600 RMS= 0.99023E-03 Markov E=    -410.3808710     t=   248875.3
Qu      63374 E=     -400.2421645007 steps=  448 RMS= 0.90320E-03 Markov E=    -410.3806291     t=   248876.8
Qu      63375 E=     -406.7082251374 steps=  480 RMS= 0.68841E-03 Markov E=    -410.3806291     t=   248878.4
Qu      63376 E=     -386.1423888077 steps=  901 RMS= 0.91042E-03 Markov E=    -410.3806291     t=   248882.2
Qu      63377 E=     -410.3808704657 steps=  345 RMS= 0.83933E-03 Markov E=    -410.3806291     t=   248883.2
Qu      63378 E=     -410.3808633016 steps=  378 RMS= 0.82447E-03 Markov E=    -410.3808705     t=   248884.3
Qu      63379 E=     -399.7539706091 steps=  508 RMS= 0.65047E-03 Markov E=    -410.3808633     t=   248886.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63380  did not converge
Qu      63380 E=     -394.5732492816 steps=  984 RMS= 0.31834E-02 Markov E=    -410.3808633     t=   248890.4
Qu      63381 E=     -405.3381672156 steps=  456 RMS= 0.96534E-03 Markov E=    -410.3808633     t=   248891.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63382  did not converge
Qu      63382 E=     -394.2848921620 steps=  996 RMS= 0.73316E-02 Markov E=    -410.3808633     t=   248896.3
Qu      63383 E=     -393.2869632012 steps=  535 RMS= 0.80252E-03 Markov E=    -410.3808633     t=   248898.2
Qu      63384 E=     -410.3808449704 steps=  793 RMS= 0.91075E-03 Markov E=    -410.3808633     t=   248901.5
Qu      63385 E=     2108.0328767617 steps=  740 RMS= 0.80850E-03 Markov E=    -410.3808450     t=   248904.5
Qu      63386 E=     -410.3808645390 steps=  334 RMS= 0.91167E-03 Markov E=    -410.3808450     t=   248905.4
Qu      63387 E=     -381.0135010406 steps=  834 RMS= 0.72038E-03 Markov E=    -410.3808645     t=   248908.8
Qu      63388 E=     -393.5651866299 steps=  517 RMS= 0.97420E-03 Markov E=    -410.3808645     t=   248910.7
Qu      63389 E=     -394.6627078159 steps=  981 RMS= 0.60176E-03 Markov E=    -410.3808645     t=   248915.0
Qu      63390 E=     -399.7984245055 steps=  547 RMS= 0.98143E-03 Markov E=    -410.3808645     t=   248916.9
Qu      63391 E=     -388.1514969091 steps=  619 RMS= 0.86383E-03 Markov E=    -410.3808645     t=   248919.3
Qu      63392 E=     -394.5733116076 steps=  814 RMS= 0.88181E-03 Markov E=    -410.3808645     t=   248922.7
Qu      63393 E=     -410.3808517903 steps=  547 RMS= 0.69301E-03 Markov E=    -410.3808645     t=   248924.7
Qu      63394 E=     -410.3808500426 steps=  418 RMS= 0.98182E-03 Markov E=    -410.3808518     t=   248925.9
Qu      63395 E=     -400.2477110522 steps=  613 RMS= 0.94192E-03 Markov E=    -410.3808500     t=   248928.3
Qu      63396 E=     -410.3808569581 steps=  643 RMS= 0.90302E-03 Markov E=    -410.3808500     t=   248930.8
Qu      63397 E=     -410.3808479086 steps=  383 RMS= 0.90799E-03 Markov E=    -410.3808570     t=   248931.9
Qu      63398 E=     -405.3375181770 steps=  687 RMS= 0.89264E-03 Markov E=    -410.3808479     t=   248934.7
Qu      63399 E=     -403.1349454911 steps=  368 RMS= 0.78991E-03 Markov E=    -410.3808479     t=   248935.7
Qu      63400 E=     -399.9899222134 steps=  691 RMS= 0.93730E-03 Markov E=    -410.3808479     t=   248938.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      63401 E=     -405.3375184418 steps=  481 RMS= 0.87320E-03 Markov E=    -410.3808479     t=   248940.1
Qu      63402 E=     -410.3808491567 steps=  400 RMS= 0.74128E-03 Markov E=    -410.3808479     t=   248941.4
Qu      63403 E=     -387.6761824238 steps=  522 RMS= 0.99343E-03 Markov E=    -410.3808492     t=   248943.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63404  did not converge
Qu      63404 E=   557867.0239414150 steps= 6049 RMS= 0.26798E-02 Markov E=    -410.3808492     t=   248976.2
Qu      63405 E=     -410.3809143866 steps=  454 RMS= 0.96420E-03 Markov E=    -410.3808492     t=   248977.7
Qu      63406 E=     -405.3375103362 steps=  390 RMS= 0.85536E-03 Markov E=    -410.3809144     t=   248978.9
Qu      63407 E=     -391.6170217680 steps=  768 RMS= 0.95572E-03 Markov E=    -410.3809144     t=   248982.0
Qu      63408 E=     -410.3808514531 steps=  379 RMS= 0.91828E-03 Markov E=    -410.3809144     t=   248983.2
Qu      63409 E=     -405.3375214925 steps=  532 RMS= 0.96583E-03 Markov E=    -410.3808515     t=   248985.0
Qu      63410 E=     -410.3808177906 steps=  311 RMS= 0.92100E-03 Markov E=    -410.3808515     t=   248985.9
Qu      63411 E=     -405.3375308570 steps=  949 RMS= 0.96281E-03 Markov E=    -410.3808178     t=   248990.1
Qu      63412 E=     -405.3375231685 steps=  538 RMS= 0.98729E-03 Markov E=    -410.3808178     t=   248992.0
Qu      63413 E=     -405.3374884903 steps=  403 RMS= 0.90734E-03 Markov E=    -410.3808178     t=   248993.2
Qu      63414 E=     -385.0985937759 steps=  528 RMS= 0.96107E-03 Markov E=    -410.3808178     t=   248995.0
Qu      63415 E=     -405.3375024913 steps=  439 RMS= 0.65342E-03 Markov E=    -410.3808178     t=   248996.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63416  did not converge
Qu      63416 E=     -410.2880640141 steps=  986 RMS= 0.12288     Markov E=    -410.3808178     t=   249001.0
Qu      63417 E=     -392.4217398405 steps=  786 RMS= 0.82169E-03 Markov E=    -410.2880640     t=   249004.3
Qu      63418 E=     -393.8696093384 steps=  537 RMS= 0.96082E-03 Markov E=    -410.2880640     t=   249006.2
Qu      63419 E=     -405.3374907130 steps=  354 RMS= 0.93048E-03 Markov E=    -410.2880640     t=   249007.2
Qu      63420 E=     -393.7207210081 steps=  518 RMS= 0.96945E-03 Markov E=    -410.2880640     t=   249009.1
Qu      63421 E=     -398.9970489766 steps=  640 RMS= 0.98511E-03 Markov E=    -410.2880640     t=   249011.5
Qu      63422 E=     -398.2511896224 steps=  436 RMS= 0.87252E-03 Markov E=    -410.2880640     t=   249012.9
Qu      63423 E=     -398.2511806404 steps=  330 RMS= 0.99390E-03 Markov E=    -398.2511896     t=   249013.8
Qu      63424 E=     -405.3313782416 steps=  592 RMS= 0.99332E-03 Markov E=    -398.2511806     t=   249016.0
Qu      63425 E=     -405.3375194980 steps=  439 RMS= 0.95629E-03 Markov E=    -405.3313782     t=   249017.4
Qu      63426 E=     -400.2474322837 steps=  513 RMS= 0.89419E-03 Markov E=    -405.3375195     t=   249019.1
Qu      63427 E=     -410.3808612307 steps=  594 RMS= 0.92393E-03 Markov E=    -405.3375195     t=   249021.4
Qu      63428 E=     -410.3807706836 steps=  463 RMS= 0.83848E-03 Markov E=    -410.3808612     t=   249022.9
Qu      63429 E=     -398.8639105711 steps=  415 RMS= 0.95783E-03 Markov E=    -410.3807707     t=   249024.2
Qu      63430 E=     -405.3374970588 steps=  460 RMS= 0.89076E-03 Markov E=    -410.3807707     t=   249025.7
Qu      63431 E=     -405.3374941364 steps=  395 RMS= 0.83897E-03 Markov E=    -410.3807707     t=   249026.9
Qu      63432 E=     -396.5687074772 steps=  476 RMS= 0.97732E-03 Markov E=    -410.3807707     t=   249028.5
Qu      63433 E=     -398.1441192967 steps=  414 RMS= 0.99465E-03 Markov E=    -410.3807707     t=   249029.8
Qu      63434 E=     -410.3808395492 steps=  445 RMS= 0.86364E-03 Markov E=    -410.3807707     t=   249031.2
Qu      63435 E=     -410.3808531101 steps=  496 RMS= 0.94640E-03 Markov E=    -410.3808395     t=   249032.9
Qu      63436 E=     -394.0092280811 steps=  613 RMS= 0.86360E-03 Markov E=    -410.3808531     t=   249035.2
Qu      63437 E=     -368.2900079081 steps=  867 RMS= 0.61712E-03 Markov E=    -410.3808531     t=   249038.8
Qu      63438 E=     -403.0067666230 steps=  368 RMS= 0.88719E-03 Markov E=    -410.3808531     t=   249039.9
Qu      63439 E=     -400.2453462439 steps=  591 RMS= 0.96388E-03 Markov E=    -410.3808531     t=   249042.1
Qu      63440 E=     -405.3375006920 steps=  430 RMS= 0.78721E-03 Markov E=    -410.3808531     t=   249043.5
Qu      63441 E=     -410.3808430591 steps=  395 RMS= 0.97157E-03 Markov E=    -410.3808531     t=   249044.7
Qu      63442 E=     -405.3375283553 steps=  588 RMS= 0.98009E-03 Markov E=    -410.3808431     t=   249046.9
Qu      63443 E=     -405.3375186624 steps=  447 RMS= 0.96487E-03 Markov E=    -410.3808431     t=   249048.3
Qu      63444 E=     -405.6789178722 steps=  541 RMS= 0.94328E-03 Markov E=    -405.3375187     t=   249050.3
Qu      63445 E=     -405.6789554047 steps=  448 RMS= 0.74463E-03 Markov E=    -405.6789179     t=   249051.8
Qu      63446 E=     -389.5840840650 steps=  943 RMS= 0.83903E-03 Markov E=    -405.6789554     t=   249055.8
Qu      63447 E=     -405.7144739458 steps=  517 RMS= 0.86857E-03 Markov E=    -405.6789554     t=   249057.6
Qu      63448 E=     -408.6824237750 steps=  483 RMS= 0.94463E-03 Markov E=    -405.7144739     t=   249059.3
Qu      63449 E=     -405.6800070587 steps=  756 RMS= 0.92343E-03 Markov E=    -408.6824238     t=   249062.3
Qu      63450 E=     -405.7144287716 steps=  700 RMS= 0.77168E-03 Markov E=    -408.6824238     t=   249065.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      63451 E=     -399.4010620738 steps=  443 RMS= 0.79843E-03 Markov E=    -408.6824238     t=   249066.6
Qu      63452 E=     -408.6823897324 steps=  330 RMS= 0.93434E-03 Markov E=    -408.6824238     t=   249067.5
Qu      63453 E=     -408.6823946657 steps=  356 RMS= 0.93115E-03 Markov E=    -408.6823897     t=   249068.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63454  did not converge
Qu      63454 E=   557871.8462995313 steps= 5518 RMS= 0.74085E-02 Markov E=    -408.6823947     t=   249098.9
Qu      63455 E=     -405.7144583631 steps=  684 RMS= 0.83868E-03 Markov E=    -408.6823947     t=   249101.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63456  did not converge
Qu      63456 E=  1740582.8238815420 steps= 8242 RMS= 0.23847E-01 Markov E=    -408.6823947     t=   249146.8
Qu      63457 E=     -387.8726819954 steps=  689 RMS= 0.92751E-03 Markov E=    -408.6823947     t=   249149.6
WARNING - Quench   63458  did not converge
Qu      63458 E=   942168.0873533532 steps=10000 RMS= 0.37414     Markov E=    -408.6823947     t=   249205.2
Qu      63459 E=     -408.6824072432 steps=  413 RMS= 0.93615E-03 Markov E=    -408.6823947     t=   249206.5
Qu      63460 E=     -408.6823917873 steps=  385 RMS= 0.85120E-03 Markov E=    -408.6824072     t=   249207.6
Qu      63461 E=     -384.9931510996 steps=  684 RMS= 0.91392E-03 Markov E=    -408.6823918     t=   249210.4
Qu      63462 E=     -405.7836902524 steps=  727 RMS= 0.93383E-03 Markov E=    -408.6823918     t=   249213.3
Qu      63463 E=     -405.6789397155 steps=  606 RMS= 0.72473E-03 Markov E=    -408.6823918     t=   249215.6
Qu      63464 E=     -408.6824011438 steps=  384 RMS= 0.98633E-03 Markov E=    -408.6823918     t=   249216.8
Qu      63465 E=     -408.6824145243 steps=  454 RMS= 0.73115E-03 Markov E=    -408.6824011     t=   249218.3
Qu      63466 E=     -408.6824298720 steps=  788 RMS= 0.85445E-03 Markov E=    -408.6824145     t=   249221.6
Qu      63467 E=     -391.6339215546 steps=  594 RMS= 0.94739E-03 Markov E=    -408.6824299     t=   249223.9
Qu      63468 E=     -408.6824220369 steps=  377 RMS= 0.75784E-03 Markov E=    -408.6824299     t=   249225.0
Qu      63469 E=     -408.6823949092 steps=  362 RMS= 0.93255E-03 Markov E=    -408.6824220     t=   249226.1
Qu      63470 E=     -401.3775744199 steps=  671 RMS= 0.84925E-03 Markov E=    -408.6823949     t=   249228.7
Qu      63471 E=     -405.7144711681 steps=  461 RMS= 0.94845E-03 Markov E=    -408.6823949     t=   249230.3
Qu      63472 E=     -405.7144797746 steps=  609 RMS= 0.98030E-03 Markov E=    -408.6823949     t=   249232.6
Qu      63473 E=     -405.7887389883 steps=  600 RMS= 0.95589E-03 Markov E=    -408.6823949     t=   249234.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63474  did not converge
Qu      63474 E=   977552.5277927953 steps= 8302 RMS= 0.18920E-01 Markov E=    -405.7887390     t=   249280.4
Qu      63475 E=     -405.7144388901 steps=  363 RMS= 0.92356E-03 Markov E=    -405.7887390     t=   249281.4
Qu      63476 E=     -383.9717996651 steps=  771 RMS= 0.55642E-03 Markov E=    -405.7144389     t=   249284.5
Qu      63477 E=     -405.1599637571 steps=  454 RMS= 0.97779E-03 Markov E=    -405.7144389     t=   249286.0
Qu      63478 E=     -405.1598745272 steps=  347 RMS= 0.92283E-03 Markov E=    -405.1599638     t=   249287.0
Qu      63479 E=     -405.7143956918 steps=  362 RMS= 0.92999E-03 Markov E=    -405.1598745     t=   249288.0
Qu      63480 E=     -400.8759811897 steps=  414 RMS= 0.90007E-03 Markov E=    -405.7143957     t=   249289.3
Qu      63481 E=     -400.8773817684 steps=  544 RMS= 0.80735E-03 Markov E=    -405.7143957     t=   249291.3
Qu      63482 E=     -400.4826276071 steps=  342 RMS= 0.97465E-03 Markov E=    -405.7143957     t=   249292.2
Qu      63483 E=     -405.7144538953 steps=  391 RMS= 0.99230E-03 Markov E=    -405.7143957     t=   249293.4
Qu      63484 E=     -388.1284928225 steps=  676 RMS= 0.97494E-03 Markov E=    -405.7144539     t=   249296.0
Qu      63485 E=     -399.9162779116 steps=  459 RMS= 0.78903E-03 Markov E=    -405.7144539     t=   249297.5
Qu      63486 E=     -405.7144843322 steps=  621 RMS= 0.92890E-03 Markov E=    -405.7144539     t=   249299.9
Qu      63487 E=     -393.9083424700 steps=  632 RMS= 0.90912E-03 Markov E=    -405.7144843     t=   249302.3
Qu      63488 E=     -408.7186535955 steps=  643 RMS= 0.95124E-03 Markov E=    -405.7144843     t=   249304.8
Qu      63489 E=     -396.4800698252 steps=  667 RMS= 0.68774E-03 Markov E=    -408.7186536     t=   249307.4
Qu      63490 E=     -398.3509806309 steps=  600 RMS= 0.97884E-03 Markov E=    -408.7186536     t=   249309.7
Qu      63491 E=     -396.4800708837 steps=  632 RMS= 0.90254E-03 Markov E=    -408.7186536     t=   249312.1
Qu      63492 E=     -398.3719125767 steps=  638 RMS= 0.92969E-03 Markov E=    -408.7186536     t=   249314.5
Qu      63493 E=     -400.4826037751 steps=  642 RMS= 0.71123E-03 Markov E=    -408.7186536     t=   249317.0
Qu      63494 E=     -410.0343123933 steps=  330 RMS= 0.82107E-03 Markov E=    -408.7186536     t=   249317.9
Qu      63495 E=     -405.3484365194 steps=  662 RMS= 0.96721E-03 Markov E=    -410.0343124     t=   249320.4
Qu      63496 E=     -404.7955583780 steps=  665 RMS= 0.99500E-03 Markov E=    -410.0343124     t=   249323.0
Qu      63497 E=     -405.3375117967 steps=  449 RMS= 0.81169E-03 Markov E=    -410.0343124     t=   249324.4
Qu      63498 E=     -394.4805921011 steps=  786 RMS= 0.94988E-03 Markov E=    -410.0343124     t=   249327.5
Qu      63499 E=     -405.3375206123 steps=  488 RMS= 0.94512E-03 Markov E=    -410.0343124     t=   249329.2
Qu      63500 E=     -393.0679517745 steps=  497 RMS= 0.91835E-03 Markov E=    -410.0343124     t=   249330.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      63501 E=     -410.0343338501 steps=  487 RMS= 0.90013E-03 Markov E=    -410.0343124     t=   249332.6
Qu      63502 E=     -398.2483199227 steps=  457 RMS= 0.93540E-03 Markov E=    -410.0343339     t=   249334.1
Qu      63503 E=     -405.0757963881 steps=  514 RMS= 0.90626E-03 Markov E=    -410.0343339     t=   249335.8
Qu      63504 E=     -379.6112988778 steps=  628 RMS= 0.89592E-03 Markov E=    -410.0343339     t=   249338.2
Qu      63505 E=     -400.0119941918 steps=  708 RMS= 0.89792E-03 Markov E=    -410.0343339     t=   249341.0
Qu      63506 E=     -404.2046748294 steps=  776 RMS= 0.82995E-03 Markov E=    -410.0343339     t=   249344.3
Qu      63507 E=     -405.0760973982 steps=  390 RMS= 0.95186E-03 Markov E=    -410.0343339     t=   249345.5
Qu      63508 E=     -410.0343158862 steps=  300 RMS= 0.86720E-03 Markov E=    -410.0343339     t=   249346.3
Qu      63509 E=     -410.0343355491 steps=  953 RMS= 0.72945E-03 Markov E=    -410.0343159     t=   249350.5
Qu      63510 E=     -410.0343338178 steps=  353 RMS= 0.94810E-03 Markov E=    -410.0343355     t=   249351.5
Qu      63511 E=     -410.0342390109 steps=  288 RMS= 0.95994E-03 Markov E=    -410.0343338     t=   249352.3
Qu      63512 E=     -403.6829865835 steps=  498 RMS= 0.73278E-03 Markov E=    -410.0342390     t=   249354.0
Qu      63513 E=     -410.0342471757 steps=  346 RMS= 0.97246E-03 Markov E=    -410.0342390     t=   249355.0
Qu      63514 E=     -390.3637035090 steps= 1250 RMS= 0.95892E-03 Markov E=    -410.0342472     t=   249360.8
Qu      63515 E=     -402.5937142238 steps=  444 RMS= 0.82967E-03 Markov E=    -410.0342472     t=   249362.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63516  did not converge
Qu      63516 E=   557864.6876821698 steps= 4731 RMS= 0.70875E-02 Markov E=    -410.0342472     t=   249388.0
WARNING - Quench   63517  did not converge
Qu      63517 E=   407365.0239288269 steps=10000 RMS= 0.34352E-01 Markov E=    -410.0342472     t=   249443.5
Qu      63518 E=     -410.0342859231 steps=  366 RMS= 0.94012E-03 Markov E=    -410.0342472     t=   249444.6
WARNING - Quench   63519  did not converge
Qu      63519 E=   968128.7249972122 steps=10000 RMS=  3.6104     Markov E=    -410.0342859     t=   249500.1
Qu      63520 E=     -400.6290322487 steps=  815 RMS= 0.92550E-03 Markov E=    -410.0342859     t=   249503.5
Qu      63521 E=     -405.3346362885 steps=  807 RMS= 0.84488E-03 Markov E=    -410.0342859     t=   249506.8
Qu      63522 E=     -400.0117530481 steps=  416 RMS= 0.73773E-03 Markov E=    -410.0342859     t=   249508.1
WARNING - Quench   63523  did not converge
Qu      63523 E=   940247.1093660566 steps=10000 RMS=  3.2208     Markov E=    -410.0342859     t=   249563.2
Qu      63524 E=     -410.0343141869 steps=  849 RMS= 0.85107E-03 Markov E=    -410.0342859     t=   249566.9
Qu      63525 E=     -410.0343237649 steps=  565 RMS= 0.93040E-03 Markov E=    -410.0343142     t=   249569.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63526  did not converge
Qu      63526 E=     -410.0334775387 steps=  989 RMS= 0.14151E-01 Markov E=    -410.0343238     t=   249573.4
Qu      63527 E=     -405.0760999373 steps=  439 RMS= 0.95769E-03 Markov E=    -410.0334775     t=   249574.8
Qu      63528 E=     -405.0761174831 steps=  460 RMS= 0.71849E-03 Markov E=    -410.0334775     t=   249576.4
Qu      63529 E=     -388.4360355877 steps=  872 RMS= 0.97496E-03 Markov E=    -410.0334775     t=   249580.0
Qu      63530 E=     -405.3375186592 steps=  461 RMS= 0.82621E-03 Markov E=    -410.0334775     t=   249581.5
Qu      63531 E=     -410.0342951288 steps=  365 RMS= 0.98305E-03 Markov E=    -410.0334775     t=   249582.6
Qu      63532 E=     -405.0761066495 steps=  465 RMS= 0.96114E-03 Markov E=    -410.0342951     t=   249584.2
Qu      63533 E=     -410.0343023404 steps=  472 RMS= 0.88666E-03 Markov E=    -410.0342951     t=   249585.7
WARNING - Quench   63534  did not converge
Qu      63534 E=   971909.0963238467 steps=10000 RMS= 0.57560     Markov E=    -410.0343023     t=   249640.2
Qu      63535 E=     -409.4194301414 steps=  765 RMS= 0.81147E-03 Markov E=    -410.0343023     t=   249643.4
Qu      63536 E=     -385.4874487708 steps=  727 RMS= 0.85709E-03 Markov E=    -409.4194301     t=   249646.5
Qu      63537 E=     -394.3616288425 steps=  467 RMS= 0.99346E-03 Markov E=    -409.4194301     t=   249648.0
Qu      63538 E=     -385.0098768785 steps=  900 RMS= 0.83713E-03 Markov E=    -409.4194301     t=   249652.0
Qu      63539 E=     -393.3605179327 steps=  938 RMS= 0.75203E-03 Markov E=    -409.4194301     t=   249656.2
Qu      63540 E=     -405.0845870595 steps=  561 RMS= 0.81044E-03 Markov E=    -409.4194301     t=   249658.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63541  did not converge
Qu      63541 E=   432056.8185200341 steps= 7845 RMS= 0.87007E-02 Markov E=    -409.4194301     t=   249701.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63542  did not converge
Qu      63542 E=  1644856.3236125350 steps= 5338 RMS= 0.92667E-01 Markov E=    -409.4194301     t=   249730.6
Qu      63543 E=     -400.6549900536 steps=  946 RMS= 0.96560E-03 Markov E=    -409.4194301     t=   249734.7
Qu      63544 E=     -397.3083245893 steps=  806 RMS= 0.85687E-03 Markov E=    -409.4194301     t=   249738.1
Qu      63545 E=     -391.6874249660 steps=  824 RMS= 0.84193E-03 Markov E=    -409.4194301     t=   249741.5
Qu      63546 E=     -379.8735892077 steps=  538 RMS= 0.67651E-03 Markov E=    -409.4194301     t=   249743.4
Qu      63547 E=     -409.4193634851 steps=  349 RMS= 0.92264E-03 Markov E=    -409.4194301     t=   249744.4
Qu      63548 E=     -396.9147539085 steps=  668 RMS= 0.90954E-03 Markov E=    -409.4193635     t=   249747.1
Qu      63549 E=     -410.0342340946 steps=  609 RMS= 0.98264E-03 Markov E=    -409.4193635     t=   249749.4
Qu      63550 E=     -405.0760658048 steps=  596 RMS= 0.75530E-03 Markov E=    -410.0342341     t=   249751.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      63551 E=     -410.0343199527 steps=  370 RMS= 0.92914E-03 Markov E=    -410.0342341     t=   249752.8
Qu      63552 E=     -410.0342539222 steps=  551 RMS= 0.93472E-03 Markov E=    -410.0343200     t=   249754.8
Qu      63553 E=     -403.6829826037 steps=  435 RMS= 0.65524E-03 Markov E=    -410.0342539     t=   249756.2
Qu      63554 E=     -351.7547278258 steps= 1787 RMS= 0.95768E-03 Markov E=    -403.6829826     t=   249764.9
Qu      63555 E=     -403.6829512935 steps=  319 RMS= 0.98461E-03 Markov E=    -403.6829826     t=   249765.8
Qu      63556 E=     -401.5606396474 steps=  424 RMS= 0.99833E-03 Markov E=    -403.6829513     t=   249767.1
Qu      63557 E=     -395.3688172925 steps=  488 RMS= 0.94249E-03 Markov E=    -403.6829513     t=   249768.7
Qu      63558 E=     -410.0343161943 steps=  760 RMS= 0.98160E-03 Markov E=    -403.6829513     t=   249771.9
Qu      63559 E=     -410.0343609581 steps=  512 RMS= 0.87854E-03 Markov E=    -410.0343162     t=   249773.6
Qu      63560 E=     -400.0117288642 steps=  434 RMS= 0.91839E-03 Markov E=    -410.0343610     t=   249775.0
Qu      63561 E=     -403.1494455656 steps=  813 RMS= 0.99555E-03 Markov E=    -410.0343610     t=   249778.2
Qu      63562 E=     -405.0666408266 steps=  509 RMS= 0.98223E-03 Markov E=    -410.0343610     t=   249780.0
WARNING - Quench   63563  did not converge
Qu      63563 E=   912834.6750184419 steps=10000 RMS= 0.46388     Markov E=    -410.0343610     t=   249835.1
WARNING - Quench   63564  did not converge
Qu      63564 E=  1740592.1319793960 steps=10000 RMS=  5.9668     Markov E=    -410.0343610     t=   249890.0
Qu      63565 E=     -410.0343413731 steps=  579 RMS= 0.79604E-03 Markov E=    -410.0343610     t=   249892.2
Qu      63566 E=     -405.3371751154 steps=  527 RMS= 0.91671E-03 Markov E=    -410.0343414     t=   249894.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63567  did not converge
Qu      63567 E=   418575.3607469127 steps= 7939 RMS= 0.22833E-02 Markov E=    -410.0343414     t=   249938.1
Qu      63568 E=     -405.0782334347 steps=  525 RMS= 0.98150E-03 Markov E=    -410.0343414     t=   249939.9
Qu      63569 E=     -410.0343290614 steps=  578 RMS= 0.98987E-03 Markov E=    -410.0343414     t=   249942.2
Qu      63570 E=     -401.7490905518 steps=  481 RMS= 0.96407E-03 Markov E=    -410.0343291     t=   249943.8
Qu      63571 E=     -405.0761177809 steps=  458 RMS= 0.82020E-03 Markov E=    -410.0343291     t=   249945.3
Qu      63572 E=     -400.2573129683 steps=  445 RMS= 0.97369E-03 Markov E=    -410.0343291     t=   249946.8
Qu      63573 E=     -389.0038242698 steps=  411 RMS= 0.97105E-03 Markov E=    -410.0343291     t=   249948.0
Qu      63574 E=     -410.0343191980 steps=  442 RMS= 0.87842E-03 Markov E=    -410.0343291     t=   249949.5
Qu      63575 E=     -395.2735356084 steps=  492 RMS= 0.87629E-03 Markov E=    -410.0343192     t=   249951.2
Qu      63576 E=     -393.1749147577 steps=  648 RMS= 0.79849E-03 Markov E=    -410.0343192     t=   249953.8
Qu      63577 E=     -410.0343136256 steps=  379 RMS= 0.94797E-03 Markov E=    -410.0343192     t=   249954.9
Qu      63578 E=     -406.5737979617 steps=  375 RMS= 0.94036E-03 Markov E=    -410.0343136     t=   249956.0
Qu      63579 E=     -405.0760474494 steps=  460 RMS= 0.99233E-03 Markov E=    -410.0343136     t=   249957.6
Qu      63580 E=     -405.0828149471 steps=  518 RMS= 0.97994E-03 Markov E=    -410.0343136     t=   249959.4
Qu      63581 E=     -410.0343025323 steps=  412 RMS= 0.96588E-03 Markov E=    -410.0343136     t=   249960.7
Qu      63582 E=     -400.2603263203 steps=  544 RMS= 0.81681E-03 Markov E=    -410.0343025     t=   249962.7
Qu      63583 E=     -404.9897156724 steps=  651 RMS= 0.91843E-03 Markov E=    -410.0343025     t=   249965.2
Qu      63584 E=     -385.7927853364 steps=  777 RMS= 0.92457E-03 Markov E=    -410.0343025     t=   249968.5
Qu      63585 E=     -381.4026051719 steps=  580 RMS= 0.95989E-03 Markov E=    -410.0343025     t=   249970.6
Qu      63586 E=     -392.9921429248 steps=  997 RMS= 0.91048E-03 Markov E=    -410.0343025     t=   249975.1
Qu      63587 E=     -377.9526286790 steps=  774 RMS= 0.82941E-03 Markov E=    -410.0343025     t=   249978.4
Qu      63588 E=     -410.0343082948 steps=  583 RMS= 0.95636E-03 Markov E=    -410.0343025     t=   249980.6
Qu      63589 E=     -405.0760989617 steps=  415 RMS= 0.99100E-03 Markov E=    -410.0343083     t=   249981.9
Qu      63590 E=     -405.0761075991 steps=  457 RMS= 0.89969E-03 Markov E=    -410.0343083     t=   249983.4
Qu      63591 E=     -405.0760982457 steps=  475 RMS= 0.87658E-03 Markov E=    -410.0343083     t=   249985.0
Qu      63592 E=     -410.0343244181 steps=  350 RMS= 0.74527E-03 Markov E=    -410.0343083     t=   249986.0
Qu      63593 E=     -402.5307671331 steps=  734 RMS= 0.96133E-03 Markov E=    -410.0343244     t=   249989.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63594  did not converge
Qu      63594 E=   418588.7996867221 steps= 7707 RMS= 0.66540E-02 Markov E=    -410.0343244     t=   250031.5
Qu      63595 E=     -390.1144940528 steps=  782 RMS= 0.92015E-03 Markov E=    -410.0343244     t=   250034.8
Qu      63596 E=     -393.8721755279 steps=  470 RMS= 0.97313E-03 Markov E=    -410.0343244     t=   250036.4
Qu      63597 E=     -410.0343160859 steps=  331 RMS= 0.85807E-03 Markov E=    -410.0343244     t=   250037.3
Qu      63598 E=     -392.5309576023 steps=  555 RMS= 0.94944E-03 Markov E=    -410.0343161     t=   250039.3
Qu      63599 E=     -404.8946686444 steps=  432 RMS= 0.94961E-03 Markov E=    -410.0343161     t=   250040.7
Qu      63600 E=     -405.0760998615 steps=  503 RMS= 0.95327E-03 Markov E=    -410.0343161     t=   250042.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      63601 E=     -380.7452708231 steps=  834 RMS= 0.78318E-03 Markov E=    -410.0343161     t=   250046.1
Qu      63602 E=     -383.7698739280 steps=  584 RMS= 0.94227E-03 Markov E=    -410.0343161     t=   250048.3
Qu      63603 E=     -387.7071162989 steps=  635 RMS= 0.97533E-03 Markov E=    -410.0343161     t=   250050.8
Qu      63604 E=     -381.7239666808 steps=  666 RMS= 0.96265E-03 Markov E=    -410.0343161     t=   250053.4
Qu      63605 E=     -399.4103765443 steps=  460 RMS= 0.82971E-03 Markov E=    -410.0343161     t=   250055.0
Qu      63606 E=     -408.6823888115 steps=  383 RMS= 0.77604E-03 Markov E=    -410.0343161     t=   250056.1
Qu      63607 E=     -404.1975983051 steps=  887 RMS= 0.81787E-03 Markov E=    -408.6823888     t=   250059.8
Qu      63608 E=     -403.5428770685 steps=  486 RMS= 0.96094E-03 Markov E=    -408.6823888     t=   250061.5
Qu      63609 E=     -408.4666194553 steps=  399 RMS= 0.80045E-03 Markov E=    -408.6823888     t=   250062.8
Qu      63610 E=     -405.6513594808 steps=  768 RMS= 0.71449E-03 Markov E=    -408.4666195     t=   250066.0
Qu      63611 E=     -405.6143873536 steps=  654 RMS= 0.95241E-03 Markov E=    -408.4666195     t=   250068.6
Qu      63612 E=     -405.6482996838 steps=  481 RMS= 0.96500E-03 Markov E=    -408.4666195     t=   250070.2
Qu      63613 E=     -401.2547566762 steps=  489 RMS= 0.89039E-03 Markov E=    -408.4666195     t=   250071.9
Qu      63614 E=     -403.7943266542 steps=  532 RMS= 0.81523E-03 Markov E=    -408.4666195     t=   250073.8
Qu      63615 E=     -390.2938404718 steps=  974 RMS= 0.49393E-03 Markov E=    -408.4666195     t=   250077.9
Qu      63616 E=     -406.7448980063 steps=  370 RMS= 0.88419E-03 Markov E=    -408.4666195     t=   250079.0
Qu      63617 E=     -409.8428794354 steps=  963 RMS= 0.93790E-03 Markov E=    -408.4666195     t=   250083.3
Qu      63618 E=     -403.3902631977 steps=  628 RMS= 0.96320E-03 Markov E=    -409.8428794     t=   250085.7
Qu      63619 E=     -405.0076043074 steps=  488 RMS= 0.79611E-03 Markov E=    -409.8428794     t=   250087.4
Qu      63620 E=     -405.2715054085 steps=  631 RMS= 0.85900E-03 Markov E=    -409.8428794     t=   250089.9
Qu      63621 E=     -405.2715053838 steps=  613 RMS= 0.88012E-03 Markov E=    -409.8428794     t=   250092.2
Qu      63622 E=     -405.0075714615 steps=  513 RMS= 0.87360E-03 Markov E=    -409.8428794     t=   250094.0
Qu      63623 E=     -409.8429154506 steps=  362 RMS= 0.80464E-03 Markov E=    -409.8428794     t=   250095.1
Qu      63624 E=     -409.8429034468 steps=  391 RMS= 0.81281E-03 Markov E=    -409.8429155     t=   250096.3
Qu      63625 E=     -405.0075900690 steps=  404 RMS= 0.80227E-03 Markov E=    -409.8429034     t=   250097.6
Qu      63626 E=     -392.0972456256 steps=  533 RMS= 0.84255E-03 Markov E=    -409.8429034     t=   250099.5
Qu      63627 E=     -383.3222566162 steps=  843 RMS= 0.55487E-03 Markov E=    -409.8429034     t=   250103.2
Qu      63628 E=     -400.2142728225 steps=  420 RMS= 0.88582E-03 Markov E=    -409.8429034     t=   250104.6
Qu      63629 E=     -409.8429018239 steps=  471 RMS= 0.99027E-03 Markov E=    -409.8429034     t=   250106.2
Qu      63630 E=     -394.0115449787 steps=  516 RMS= 0.97895E-03 Markov E=    -409.8429018     t=   250108.0
Qu      63631 E=     -405.0076134460 steps=  458 RMS= 0.99337E-03 Markov E=    -409.8429018     t=   250109.6
Qu      63632 E=     -410.1899986858 steps=  468 RMS= 0.97026E-03 Markov E=    -409.8429018     t=   250111.1
Qu      63633 E=     -405.2715242195 steps=  395 RMS= 0.93881E-03 Markov E=    -410.1899987     t=   250112.4
Qu      63634 E=     -397.8456650440 steps=  415 RMS= 0.95023E-03 Markov E=    -410.1899987     t=   250113.7
Qu      63635 E=     -385.8782451142 steps=  734 RMS= 0.43400E-03 Markov E=    -410.1899987     t=   250116.8
Qu      63636 E=     -381.3287602333 steps=  471 RMS= 0.95028E-03 Markov E=    -410.1899987     t=   250118.3
Qu      63637 E=     -386.4752688464 steps=  666 RMS= 0.82167E-03 Markov E=    -410.1899987     t=   250121.0
Qu      63638 E=     -405.2715008055 steps=  507 RMS= 0.83284E-03 Markov E=    -410.1899987     t=   250122.8
Qu      63639 E=     -391.3210662509 steps=  802 RMS= 0.97013E-03 Markov E=    -410.1899987     t=   250126.2
Qu      63640 E=     -405.2718283398 steps=  800 RMS= 0.69787E-03 Markov E=    -410.1899987     t=   250129.6
Qu      63641 E=     -410.1899680781 steps=  345 RMS= 0.97587E-03 Markov E=    -410.1899987     t=   250130.6
Qu      63642 E=     -410.1901537130 steps=  820 RMS= 0.77017E-03 Markov E=    -410.1899681     t=   250134.2
Qu      63643 E=     -405.2715169930 steps=  369 RMS= 0.96659E-03 Markov E=    -410.1901537     t=   250135.3
WARNING - Quench   63644  did not converge
Qu      63644 E=  1014869.8348851280 steps=10000 RMS= 0.71887     Markov E=    -410.1901537     t=   250191.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63645  did not converge
Qu      63645 E=   414859.5029946917 steps= 4502 RMS= 0.18208E-02 Markov E=    -410.1901537     t=   250216.1
Qu      63646 E=     -405.2714816906 steps=  389 RMS= 0.93833E-03 Markov E=    -410.1901537     t=   250217.3
Qu      63647 E=     -399.4910029272 steps=  791 RMS= 0.90735E-03 Markov E=    -410.1901537     t=   250220.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63648  did not converge
Qu      63648 E=   407358.9435401685 steps= 6449 RMS= 0.32513E-02 Markov E=    -410.1901537     t=   250257.1
Qu      63649 E=     -392.7615663471 steps=  468 RMS= 0.99435E-03 Markov E=    -410.1901537     t=   250258.6
Qu      63650 E=     -405.2715139017 steps=  405 RMS= 0.95335E-03 Markov E=    -410.1901537     t=   250259.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      63651 E=     -405.2715098197 steps=  571 RMS= 0.55833E-03 Markov E=    -410.1901537     t=   250262.0
Qu      63652 E=     -405.2715245125 steps=  502 RMS= 0.97377E-03 Markov E=    -410.1901537     t=   250263.8
Qu      63653 E=     -405.2768685919 steps=  474 RMS= 0.89153E-03 Markov E=    -405.2715245     t=   250265.4
Qu      63654 E=     -405.2715182306 steps=  372 RMS= 0.72720E-03 Markov E=    -405.2768686     t=   250266.5
Qu      63655 E=     -405.2714891297 steps=  368 RMS= 0.90328E-03 Markov E=    -405.2715182     t=   250267.6
Qu      63656 E=     -400.1784754361 steps=  449 RMS= 0.97535E-03 Markov E=    -405.2714891     t=   250269.1
Qu      63657 E=     -405.2715259041 steps=  332 RMS= 0.79376E-03 Markov E=    -405.2714891     t=   250270.0
Qu      63658 E=     -405.2715160084 steps=  419 RMS= 0.95632E-03 Markov E=    -405.2715259     t=   250271.3
Qu      63659 E=     -404.1702635690 steps=  654 RMS= 0.91734E-03 Markov E=    -405.2715160     t=   250274.0
Qu      63660 E=     -410.3357790595 steps=  508 RMS= 0.90861E-03 Markov E=    -405.2715160     t=   250275.8
Qu      63661 E=     -383.5904605355 steps=  712 RMS= 0.60524E-03 Markov E=    -410.3357791     t=   250278.6
Qu      63662 E=     -396.8391253094 steps=  927 RMS= 0.97546E-03 Markov E=    -410.3357791     t=   250282.8
Qu      63663 E=     -405.4915933896 steps=  745 RMS= 0.86931E-03 Markov E=    -410.3357791     t=   250286.0
Qu      63664 E=     -364.1611131526 steps=  758 RMS= 0.92010E-03 Markov E=    -410.3357791     t=   250289.1
Qu      63665 E=     -410.3357470105 steps=  362 RMS= 0.79141E-03 Markov E=    -410.3357791     t=   250290.2
Qu      63666 E=     -402.1681368000 steps=  468 RMS= 0.99759E-03 Markov E=    -410.3357470     t=   250291.8
Qu      63667 E=     -398.9879803791 steps=  434 RMS= 0.99000E-03 Markov E=    -410.3357470     t=   250293.2
Qu      63668 E=     -410.3357611935 steps=  343 RMS= 0.90992E-03 Markov E=    -410.3357470     t=   250294.2
Qu      63669 E=     -400.2072689806 steps=  686 RMS= 0.80407E-03 Markov E=    -410.3357612     t=   250297.0
Qu      63670 E=     -405.4911805357 steps=  450 RMS= 0.95344E-03 Markov E=    -410.3357612     t=   250298.5
Qu      63671 E=     -410.3357675387 steps=  327 RMS= 0.93741E-03 Markov E=    -410.3357612     t=   250299.4
Qu      63672 E=     -400.4201424253 steps=  803 RMS= 0.73770E-03 Markov E=    -410.3357675     t=   250302.9
Qu      63673 E=     -397.9395077929 steps=  380 RMS= 0.83156E-03 Markov E=    -410.3357675     t=   250304.1
Qu      63674 E=     -410.3357797587 steps=  379 RMS= 0.67751E-03 Markov E=    -410.3357675     t=   250305.2
Qu      63675 E=     -405.4911833627 steps=  474 RMS= 0.93408E-03 Markov E=    -410.3357798     t=   250306.9
Qu      63676 E=     -405.4911708770 steps=  454 RMS= 0.99950E-03 Markov E=    -410.3357798     t=   250308.4
Qu      63677 E=     -405.4911419208 steps=  489 RMS= 0.97141E-03 Markov E=    -410.3357798     t=   250310.1
Qu      63678 E=     -394.5527111997 steps=  912 RMS= 0.70009E-03 Markov E=    -410.3357798     t=   250314.1
Qu      63679 E=     -405.4707237063 steps=  658 RMS= 0.86279E-03 Markov E=    -410.3357798     t=   250316.8
Qu      63680 E=     -405.8250773265 steps=  608 RMS= 0.83999E-03 Markov E=    -410.3357798     t=   250319.1
Qu      63681 E=     -382.7428857683 steps=  494 RMS= 0.91844E-03 Markov E=    -410.3357798     t=   250320.8
Qu      63682 E=     -397.9395254073 steps=  390 RMS= 0.82763E-03 Markov E=    -410.3357798     t=   250322.0
Qu      63683 E=     -410.3357495335 steps=  452 RMS= 0.90776E-03 Markov E=    -410.3357798     t=   250323.5
Qu      63684 E=     -396.4297420623 steps=  416 RMS= 0.86539E-03 Markov E=    -410.3357495     t=   250324.8
Qu      63685 E=     -409.9812835789 steps=  432 RMS= 0.98227E-03 Markov E=    -410.3357495     t=   250326.2
Qu      63686 E=     -405.5707173087 steps=  758 RMS= 0.81647E-03 Markov E=    -409.9812836     t=   250329.3
Qu      63687 E=     -410.0118849793 steps=  741 RMS= 0.68435E-03 Markov E=    -409.9812836     t=   250332.5
Qu      63688 E=     -409.9812796299 steps=  359 RMS= 0.97460E-03 Markov E=    -410.0118850     t=   250333.5
Qu      63689 E=     -392.9242841924 steps=  793 RMS= 0.78733E-03 Markov E=    -409.9812796     t=   250336.9
Qu      63690 E=     -405.2204974158 steps=  447 RMS= 0.94499E-03 Markov E=    -409.9812796     t=   250338.4
Qu      63691 E=     -397.5849550911 steps=  543 RMS= 0.93679E-03 Markov E=    -409.9812796     t=   250340.4
Qu      63692 E=     -405.4911790387 steps=  455 RMS= 0.92244E-03 Markov E=    -409.9812796     t=   250341.9
Qu      63693 E=     -405.2205087330 steps=  477 RMS= 0.98882E-03 Markov E=    -409.9812796     t=   250343.6
Qu      63694 E=     -410.3357778160 steps=  377 RMS= 0.90743E-03 Markov E=    -409.9812796     t=   250344.7
Qu      63695 E=     -399.2927808523 steps=  481 RMS= 0.94491E-03 Markov E=    -410.3357778     t=   250346.4
Qu      63696 E=     -405.4911742531 steps=  438 RMS= 0.82525E-03 Markov E=    -410.3357778     t=   250347.8
Qu      63697 E=     -410.3357940761 steps=  474 RMS= 0.89111E-03 Markov E=    -410.3357778     t=   250349.5
Qu      63698 E=     -405.8250323238 steps=  496 RMS= 0.77882E-03 Markov E=    -410.3357941     t=   250351.2
Qu      63699 E=     -410.3357589489 steps=  296 RMS= 0.99854E-03 Markov E=    -410.3357941     t=   250352.0
Qu      63700 E=     -410.3358333374 steps=  664 RMS= 0.86134E-03 Markov E=    -410.3357589     t=   250354.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      63701 E=     -405.4911701607 steps=  570 RMS= 0.98695E-03 Markov E=    -410.3358333     t=   250356.9
WARNING - Quench   63702  did not converge
Qu      63702 E=  1014868.2692195050 steps=10000 RMS= 0.33546E-01 Markov E=    -410.3358333     t=   250413.8
Qu      63703 E=     -405.4912934231 steps=  506 RMS= 0.95547E-03 Markov E=    -410.3358333     t=   250415.6
Qu      63704 E=     -402.1875233816 steps=  501 RMS= 0.98951E-03 Markov E=    -410.3358333     t=   250417.4
Qu      63705 E=     -394.1486547094 steps=  482 RMS= 0.88113E-03 Markov E=    -410.3358333     t=   250419.1
Qu      63706 E=     -410.3357806199 steps=  395 RMS= 0.89992E-03 Markov E=    -410.3358333     t=   250420.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63707  did not converge
Qu      63707 E=  1114201.7621254930 steps= 5441 RMS= 0.12208E-01 Markov E=    -410.3357806     t=   250449.6
Qu      63708 E=     -402.0235287183 steps=  450 RMS= 0.97854E-03 Markov E=    -410.3357806     t=   250451.1
Qu      63709 E=     -405.4964260036 steps=  733 RMS= 0.92956E-03 Markov E=    -410.3357806     t=   250454.1
Qu      63710 E=     -410.3357915976 steps=  438 RMS= 0.80371E-03 Markov E=    -410.3357806     t=   250455.6
Qu      63711 E=     -394.1780909118 steps=  615 RMS= 0.72744E-03 Markov E=    -410.3357916     t=   250458.0
Qu      63712 E=     -410.3357728965 steps=  345 RMS= 0.95893E-03 Markov E=    -410.3357916     t=   250459.0
Qu      63713 E=     -410.3357881166 steps=  401 RMS= 0.86321E-03 Markov E=    -410.3357729     t=   250460.3
Qu      63714 E=     -410.3357855246 steps=  379 RMS= 0.66710E-03 Markov E=    -410.3357881     t=   250461.4
Qu      63715 E=     -387.3167098369 steps=  881 RMS= 0.77189E-03 Markov E=    -410.3357855     t=   250465.3
Qu      63716 E=     -381.9138613669 steps=  471 RMS= 0.72003E-03 Markov E=    -410.3357855     t=   250467.0
Qu      63717 E=     -410.3357546363 steps=  368 RMS= 0.96706E-03 Markov E=    -410.3357855     t=   250468.1
Qu      63718 E=     -405.4911576667 steps=  500 RMS= 0.99986E-03 Markov E=    -410.3357546     t=   250469.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63719  did not converge
Qu      63719 E=     -389.1032750770 steps=  993 RMS= 0.58490E-01 Markov E=    -410.3357546     t=   250474.5
Qu      63720 E=     -405.4911713687 steps=  543 RMS= 0.98496E-03 Markov E=    -410.3357546     t=   250476.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      63721 E=     -377.1164200841 steps=  750 RMS= 0.87691E-03 Markov E=    -410.3357546     t=   250479.9
Qu      63722 E=     -389.0534218806 steps=  968 RMS= 0.99575E-03 Markov E=    -410.3357546     t=   250484.3
Qu      63723 E=     -399.8016059221 steps=  472 RMS= 0.90476E-03 Markov E=    -410.3357546     t=   250485.9
Qu      63724 E=     -405.4910750644 steps=  490 RMS= 0.82937E-03 Markov E=    -410.3357546     t=   250487.5
Qu      63725 E=     -405.4911636630 steps=  375 RMS= 0.97001E-03 Markov E=    -405.4910751     t=   250488.6
Qu      63726 E=     -406.0982544312 steps=  384 RMS= 0.85243E-03 Markov E=    -405.4911637     t=   250489.8
Qu      63727 E=     -406.0982428660 steps=  381 RMS= 0.93576E-03 Markov E=    -406.0982544     t=   250490.9
Qu      63728 E=     -402.1086628017 steps=  478 RMS= 0.95408E-03 Markov E=    -406.0982429     t=   250492.5
Qu      63729 E=     -395.2616899826 steps=  781 RMS= 0.98466E-03 Markov E=    -406.0982429     t=   250495.8
Qu      63730 E=     -402.4914721208 steps=  425 RMS= 0.93368E-03 Markov E=    -406.0982429     t=   250497.2
Qu      63731 E=     -385.2924331676 steps=  734 RMS= 0.97546E-03 Markov E=    -406.0982429     t=   250500.2
Qu      63732 E=     -402.7063675133 steps=  454 RMS= 0.63399E-03 Markov E=    -406.0982429     t=   250501.7
Qu      63733 E=     -402.4914570763 steps=  495 RMS= 0.93138E-03 Markov E=    -406.0982429     t=   250503.4
Qu      63734 E=     -394.1450448143 steps=  514 RMS= 0.80990E-03 Markov E=    -406.0982429     t=   250505.3
WARNING - Quench   63735  did not converge
Qu      63735 E=  1644856.0919392450 steps=10000 RMS= 0.23810E-01 Markov E=    -406.0982429     t=   250562.7
Qu      63736 E=     -406.0982585038 steps=  363 RMS= 0.92731E-03 Markov E=    -406.0982429     t=   250563.8
Qu      63737 E=     -403.4771365517 steps=  429 RMS= 0.91456E-03 Markov E=    -406.0982585     t=   250565.2
Qu      63738 E=     -406.5913026590 steps=  434 RMS= 0.83478E-03 Markov E=    -406.0982585     t=   250566.6
Qu      63739 E=     -402.9572738206 steps=  601 RMS= 0.98360E-03 Markov E=    -406.5913027     t=   250569.0
Qu      63740 E=     -399.7323775849 steps=  386 RMS= 0.97424E-03 Markov E=    -406.5913027     t=   250570.2
Qu      63741 E=     -402.4473705560 steps=  468 RMS= 0.85535E-03 Markov E=    -406.5913027     t=   250571.7
Qu      63742 E=     -400.8995307503 steps=  721 RMS= 0.88550E-03 Markov E=    -406.5913027     t=   250574.8
Qu      63743 E=     -397.8616933879 steps=  337 RMS= 0.98029E-03 Markov E=    -406.5913027     t=   250575.7
Qu      63744 E=     -406.5912832937 steps=  358 RMS= 0.94768E-03 Markov E=    -406.5913027     t=   250576.8
Qu      63745 E=     -406.5913074809 steps=  268 RMS= 0.92042E-03 Markov E=    -406.5912833     t=   250577.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63746  did not converge
Qu      63746 E=   557872.3793449937 steps= 6946 RMS= 0.40416E-02 Markov E=    -406.5913075     t=   250617.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63747  did not converge
Qu      63747 E=   557865.0041917920 steps= 4694 RMS= 0.10014E-01 Markov E=    -406.5913075     t=   250644.2
Qu      63748 E=     -397.8617411978 steps=  452 RMS= 0.99623E-03 Markov E=    -406.5913075     t=   250645.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63749  did not converge
Qu      63749 E=   612796.1435564084 steps= 6301 RMS= 0.92031E-02 Markov E=    -406.5913075     t=   250681.3
Qu      63750 E=     -402.4473565449 steps=  507 RMS= 0.86947E-03 Markov E=    -406.5913075     t=   250683.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63751  did not converge
Qu      63751 E=  1014867.1672434000 steps= 5024 RMS= 0.32811E-01 Markov E=    -406.5913075     t=   250711.8
Qu      63752 E=     -402.8413998595 steps=  564 RMS= 0.80980E-03 Markov E=    -406.5913075     t=   250713.9
Qu      63753 E=     -402.8414009794 steps=  479 RMS= 0.99658E-03 Markov E=    -406.5913075     t=   250715.6
Qu      63754 E=     -406.5913199887 steps=  350 RMS= 0.93850E-03 Markov E=    -406.5913075     t=   250716.6
Qu      63755 E=     -382.4800411793 steps=  813 RMS= 0.56646E-03 Markov E=    -406.5913200     t=   250720.1
Qu      63756 E=     -400.3923696729 steps=  393 RMS= 0.96245E-03 Markov E=    -406.5913200     t=   250721.2
Qu      63757 E=     -393.3437411972 steps=  635 RMS= 0.88838E-03 Markov E=    -406.5913200     t=   250723.7
Qu      63758 E=     -381.4811709198 steps=  726 RMS= 0.99321E-03 Markov E=    -406.5913200     t=   250726.7
Qu      63759 E=     -393.9124439269 steps=  533 RMS= 0.91671E-03 Markov E=    -406.5913200     t=   250728.6
Qu      63760 E=     -409.9812778684 steps=  417 RMS= 0.89423E-03 Markov E=    -406.5913200     t=   250729.9
Qu      63761 E=     -409.9812805450 steps=  358 RMS= 0.83226E-03 Markov E=    -409.9812779     t=   250731.0
Qu      63762 E=     -395.4969868607 steps=  598 RMS= 0.99969E-03 Markov E=    -409.9812805     t=   250733.2
Qu      63763 E=     -405.2204924176 steps=  418 RMS= 0.92178E-03 Markov E=    -409.9812805     t=   250734.6
Qu      63764 E=     -390.4932096301 steps=  557 RMS= 0.87083E-03 Markov E=    -409.9812805     t=   250736.6
Qu      63765 E=     -409.8970760550 steps=  745 RMS= 0.92091E-03 Markov E=    -409.9812805     t=   250739.7
Qu      63766 E=     -405.2208054121 steps=  732 RMS= 0.88582E-03 Markov E=    -409.8970761     t=   250742.7
Qu      63767 E=     -409.9812723707 steps=  813 RMS= 0.98232E-03 Markov E=    -409.8970761     t=   250746.2
Qu      63768 E=     -409.9812645390 steps=  360 RMS= 0.79327E-03 Markov E=    -409.9812724     t=   250747.2
Qu      63769 E=     -409.9812545886 steps=  350 RMS= 0.85938E-03 Markov E=    -409.9812645     t=   250748.2
Qu      63770 E=     -400.1399396933 steps=  520 RMS= 0.95749E-03 Markov E=    -409.9812546     t=   250750.1
Qu      63771 E=     -409.9812763836 steps=  432 RMS= 0.82130E-03 Markov E=    -409.9812546     t=   250751.5
Qu      63772 E=     -409.9812683765 steps=  369 RMS= 0.88065E-03 Markov E=    -409.9812764     t=   250752.6
Qu      63773 E=     -405.2205035376 steps=  534 RMS= 0.67802E-03 Markov E=    -409.9812684     t=   250754.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63774  did not converge
Qu      63774 E=  1644847.2293243310 steps= 8904 RMS= 0.21182     Markov E=    -409.9812684     t=   250805.4
Qu      63775 E=     -405.4911806854 steps=  486 RMS= 0.94969E-03 Markov E=    -409.9812684     t=   250807.0
Qu      63776 E=     -409.9812853162 steps=  333 RMS= 0.81668E-03 Markov E=    -409.9812684     t=   250808.0
Qu      63777 E=     -405.2205018337 steps=  525 RMS= 0.94903E-03 Markov E=    -409.9812853     t=   250809.8
Qu      63778 E=     -409.9812470471 steps=  358 RMS= 0.96932E-03 Markov E=    -409.9812853     t=   250810.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63779  did not converge
Qu      63779 E=   418575.2336691024 steps= 5956 RMS= 0.35850E-02 Markov E=    -409.9812470     t=   250844.6
Qu      63780 E=     -409.9812901372 steps= 1033 RMS= 0.99661E-03 Markov E=    -409.9812470     t=   250849.3
Qu      63781 E=     -409.9812447303 steps=  417 RMS= 0.97613E-03 Markov E=    -409.9812901     t=   250850.6
Qu      63782 E=     -406.5913021431 steps=  438 RMS= 0.92913E-03 Markov E=    -409.9812447     t=   250852.0
Qu      63783 E=     -402.0887561591 steps=  428 RMS= 0.86484E-03 Markov E=    -409.9812447     t=   250853.4
Qu      63784 E=     -395.2154177072 steps=  597 RMS= 0.97439E-03 Markov E=    -409.9812447     t=   250855.7
Qu      63785 E=     -391.9443538898 steps=  677 RMS= 0.87879E-03 Markov E=    -409.9812447     t=   250858.5
Qu      63786 E=     -406.5912814065 steps=  396 RMS= 0.77740E-03 Markov E=    -409.9812447     t=   250859.7
Qu      63787 E=     -409.9812216625 steps=  302 RMS= 0.95279E-03 Markov E=    -409.9812447     t=   250860.6
Qu      63788 E=     -399.2927777777 steps=  401 RMS= 0.84070E-03 Markov E=    -409.9812217     t=   250861.8
Qu      63789 E=     -400.1116555876 steps=  439 RMS= 0.95746E-03 Markov E=    -409.9812217     t=   250863.2
Qu      63790 E=     -392.8714042051 steps=  441 RMS= 0.68298E-03 Markov E=    -409.9812217     t=   250864.7
Qu      63791 E=     -399.2927810884 steps=  471 RMS= 0.94788E-03 Markov E=    -409.9812217     t=   250866.3
Qu      63792 E=     -393.5274983354 steps=  455 RMS= 0.87950E-03 Markov E=    -409.9812217     t=   250867.8
Qu      63793 E=     -409.9812803733 steps=  414 RMS= 0.84627E-03 Markov E=    -409.9812217     t=   250869.1
Qu      63794 E=     -401.7727404984 steps=  887 RMS= 0.97720E-03 Markov E=    -409.9812804     t=   250873.1
Qu      63795 E=     -394.3618955487 steps=  506 RMS= 0.96184E-03 Markov E=    -409.9812804     t=   250874.8
Qu      63796 E=     -405.2204990052 steps=  448 RMS= 0.99069E-03 Markov E=    -409.9812804     t=   250876.3
Qu      63797 E=     -405.2204775969 steps=  323 RMS= 0.92832E-03 Markov E=    -405.2204990     t=   250877.2
Qu      63798 E=     -399.8016232880 steps=  452 RMS= 0.76252E-03 Markov E=    -405.2204776     t=   250878.7
Qu      63799 E=     -405.2204906381 steps=  401 RMS= 0.91917E-03 Markov E=    -405.2204776     t=   250879.9
Qu      63800 E=     -405.2211557582 steps=  534 RMS= 0.99359E-03 Markov E=    -405.2204906     t=   250881.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      63801 E=     -400.2274453121 steps=  644 RMS= 0.75704E-03 Markov E=    -405.2211558     t=   250884.3
Qu      63802 E=     -409.9812742741 steps=  442 RMS= 0.99155E-03 Markov E=    -405.2211558     t=   250885.8
Qu      63803 E=     -387.2846693003 steps=  622 RMS= 0.74334E-03 Markov E=    -409.9812743     t=   250888.1
Qu      63804 E=     -409.9812743881 steps=  338 RMS= 0.99240E-03 Markov E=    -409.9812743     t=   250889.1
Qu      63805 E=     -386.2425071319 steps=  907 RMS= 0.92579E-03 Markov E=    -409.9812744     t=   250893.0
Qu      63806 E=     -398.1303307915 steps=  453 RMS= 0.49571E-03 Markov E=    -409.9812744     t=   250894.5
Qu      63807 E=     -409.9812861026 steps=  357 RMS= 0.95025E-03 Markov E=    -409.9812744     t=   250895.5
Qu      63808 E=     -409.9812404623 steps=  716 RMS= 0.95037E-03 Markov E=    -409.9812861     t=   250898.4
Qu      63809 E=     -409.9812881109 steps=  422 RMS= 0.95334E-03 Markov E=    -409.9812405     t=   250899.7
Qu      63810 E=     -409.9812482329 steps=  332 RMS= 0.88437E-03 Markov E=    -409.9812881     t=   250900.6
Qu      63811 E=     -398.1302995913 steps=  388 RMS= 0.99500E-03 Markov E=    -409.9812482     t=   250901.8
Qu      63812 E=     -405.2204918576 steps=  435 RMS= 0.99466E-03 Markov E=    -409.9812482     t=   250903.2
Qu      63813 E=     -399.2927710142 steps=  412 RMS= 0.96726E-03 Markov E=    -409.9812482     t=   250904.5
Qu      63814 E=     -400.0970551254 steps=  762 RMS= 0.88902E-03 Markov E=    -409.9812482     t=   250907.6
Qu      63815 E=     -405.4146669092 steps=  787 RMS= 0.67705E-03 Markov E=    -409.9812482     t=   250910.8
Qu      63816 E=     -409.9812561443 steps=  302 RMS= 0.99501E-03 Markov E=    -409.9812482     t=   250911.6
Qu      63817 E=     -390.5885346012 steps=  725 RMS= 0.93304E-03 Markov E=    -409.9812561     t=   250914.5
Qu      63818 E=     -409.9812802085 steps=  419 RMS= 0.81160E-03 Markov E=    -409.9812561     t=   250915.8
Qu      63819 E=     -409.9812758333 steps=  407 RMS= 0.75132E-03 Markov E=    -409.9812802     t=   250917.0
Qu      63820 E=     -391.0154746078 steps=  518 RMS= 0.92716E-03 Markov E=    -409.9812758     t=   250918.8
Qu      63821 E=     -405.2204242122 steps=  569 RMS= 0.92258E-03 Markov E=    -409.9812758     t=   250920.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63822  did not converge
Qu      63822 E=     -400.3967142969 steps=  991 RMS= 0.34433E-01 Markov E=    -409.9812758     t=   250925.4
Qu      63823 E=     -399.3820280208 steps=  480 RMS= 0.93995E-03 Markov E=    -409.9812758     t=   250927.1
Qu      63824 E=     -409.9812538773 steps=  340 RMS= 0.81216E-03 Markov E=    -409.9812758     t=   250928.0
Qu      63825 E=     -409.9812596408 steps=  431 RMS= 0.91231E-03 Markov E=    -409.9812539     t=   250929.4
Qu      63826 E=     -409.9812915961 steps=  462 RMS= 0.72917E-03 Markov E=    -409.9812596     t=   250930.9
Qu      63827 E=     -394.9329037790 steps=  618 RMS= 0.98535E-03 Markov E=    -409.9812916     t=   250933.3
Qu      63828 E=     -409.9812887241 steps=  434 RMS= 0.92257E-03 Markov E=    -409.9812916     t=   250934.6
Qu      63829 E=     -405.2204853138 steps=  396 RMS= 0.94617E-03 Markov E=    -409.9812887     t=   250935.9
Qu      63830 E=     -408.6140309159 steps=  512 RMS= 0.88165E-03 Markov E=    -409.9812887     t=   250937.7
Qu      63831 E=     -405.8250745324 steps=  768 RMS= 0.87605E-03 Markov E=    -408.6140309     t=   250940.8
Qu      63832 E=     -403.3469266010 steps=  950 RMS= 0.80208E-03 Markov E=    -408.6140309     t=   250944.9
Qu      63833 E=     -399.9112010774 steps=  850 RMS= 0.91636E-03 Markov E=    -403.3469266     t=   250948.6
Qu      63834 E=     -405.8248027080 steps=  649 RMS= 0.96761E-03 Markov E=    -403.3469266     t=   250951.1
Qu      63835 E=     -408.6140054042 steps=  573 RMS= 0.98448E-03 Markov E=    -405.8248027     t=   250953.2
Qu      63836 E=     -409.7445696620 steps=  413 RMS= 0.94212E-03 Markov E=    -408.6140054     t=   250954.5
Qu      63837 E=     -405.8250705675 steps=  483 RMS= 0.89512E-03 Markov E=    -409.7445697     t=   250956.1
Qu      63838 E=     -405.9214941477 steps=  551 RMS= 0.91425E-03 Markov E=    -409.7445697     t=   250958.1
Qu      63839 E=     -405.8250697768 steps=  495 RMS= 0.71299E-03 Markov E=    -409.7445697     t=   250959.8
Qu      63840 E=     -405.8250747963 steps=  629 RMS= 0.70738E-03 Markov E=    -409.7445697     t=   250962.2
Qu      63841 E=     -402.5626165520 steps=  394 RMS= 0.92524E-03 Markov E=    -409.7445697     t=   250963.4
Qu      63842 E=     -409.7445603063 steps=  379 RMS= 0.87601E-03 Markov E=    -409.7445697     t=   250964.5
Qu      63843 E=     -408.6139501518 steps=  562 RMS= 0.76116E-03 Markov E=    -409.7445603     t=   250966.6
Qu      63844 E=     -408.6140258752 steps=  520 RMS= 0.56840E-03 Markov E=    -408.6139502     t=   250968.4
Qu      63845 E=     -401.7236609072 steps=  522 RMS= 0.88076E-03 Markov E=    -408.6140259     t=   250970.2
Qu      63846 E=     -396.5202543590 steps=  574 RMS= 0.83513E-03 Markov E=    -408.6140259     t=   250972.4
Qu      63847 E=     -381.5341554733 steps=  764 RMS= 0.69366E-03 Markov E=    -408.6140259     t=   250975.5
Qu      63848 E=     -409.9812571641 steps=  529 RMS= 0.93689E-03 Markov E=    -408.6140259     t=   250977.4
Qu      63849 E=     -402.0887450172 steps=  430 RMS= 0.85788E-03 Markov E=    -409.9812572     t=   250978.8
Qu      63850 E=     -387.8742602561 steps=  774 RMS= 0.94076E-03 Markov E=    -409.9812572     t=   250982.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      63851 E=     -403.3465099065 steps=  430 RMS= 0.89139E-03 Markov E=    -409.9812572     t=   250983.4
Qu      63852 E=     -395.5862491602 steps=  454 RMS= 0.97519E-03 Markov E=    -409.9812572     t=   250984.9
Qu      63853 E=     -409.9812551457 steps=  787 RMS= 0.85313E-03 Markov E=    -409.9812572     t=   250988.1
Qu      63854 E=     -387.1796520012 steps=  613 RMS= 0.64739E-03 Markov E=    -409.9812551     t=   250990.5
Qu      63855 E=     -395.2084792083 steps=  616 RMS= 0.80866E-03 Markov E=    -409.9812551     t=   250992.8
Qu      63856 E=     -409.9803758677 steps=  856 RMS= 0.99566E-03 Markov E=    -409.9812551     t=   250996.5
Qu      63857 E=     -409.9812562621 steps=  443 RMS= 0.90720E-03 Markov E=    -409.9803759     t=   250997.9
Qu      63858 E=     -382.0771565044 steps=  838 RMS= 0.68787E-03 Markov E=    -409.9812563     t=   251001.4
Qu      63859 E=     -408.6139655699 steps=  674 RMS= 0.92579E-03 Markov E=    -409.9812563     t=   251004.0
Qu      63860 E=     -408.4666106213 steps=  477 RMS= 0.98761E-03 Markov E=    -408.6139656     t=   251005.6
Qu      63861 E=   147602.6415073425 steps= 5246 RMS= 0.96028E-03 Markov E=    -408.6139656     t=   251034.1
Qu      63862 E=     -399.2215977592 steps=  421 RMS= 0.95049E-03 Markov E=    -408.6139656     t=   251035.4
Qu      63863 E=     -405.8249809196 steps=  706 RMS= 0.97463E-03 Markov E=    -408.6139656     t=   251038.2
Qu      63864 E=     -397.2018216439 steps=  929 RMS= 0.87252E-03 Markov E=    -405.8249809     t=   251042.3
Qu      63865 E=     -395.0251772096 steps=  673 RMS= 0.95038E-03 Markov E=    -405.8249809     t=   251044.9
Qu      63866 E=     -401.3150423680 steps=  751 RMS= 0.83361E-03 Markov E=    -405.8249809     t=   251048.0
Qu      63867 E=     -408.1310455831 steps=  381 RMS= 0.98396E-03 Markov E=    -405.8249809     t=   251049.1
Qu      63868 E=     -403.6415521616 steps=  561 RMS= 0.99496E-03 Markov E=    -408.1310456     t=   251051.1
Qu      63869 E=     -392.3863166502 steps=  447 RMS= 0.95679E-03 Markov E=    -408.1310456     t=   251052.6
WARNING - Quench   63870  did not converge
Qu      63870 E=  1721395.6624849510 steps=10000 RMS=  5.8836     Markov E=    -408.1310456     t=   251107.6
Qu      63871 E=     -408.1310457984 steps=  364 RMS= 0.95076E-03 Markov E=    -408.1310456     t=   251108.7
Qu      63872 E=     -408.1310625863 steps=  396 RMS= 0.96427E-03 Markov E=    -408.1310458     t=   251109.9
Qu      63873 E=     -403.9377249640 steps=  514 RMS= 0.99450E-03 Markov E=    -408.1310626     t=   251111.6
Qu      63874 E=     -394.1722664730 steps=  440 RMS= 0.89852E-03 Markov E=    -408.1310626     t=   251113.0
Qu      63875 E=     -399.2494575849 steps=  408 RMS= 0.71844E-03 Markov E=    -408.1310626     t=   251114.3
Qu      63876 E=     -394.4082131915 steps=  680 RMS= 0.94271E-03 Markov E=    -408.1310626     t=   251117.0
Qu      63877 E=     -407.5307530692 steps=  517 RMS= 0.94407E-03 Markov E=    -408.1310626     t=   251118.8
Qu      63878 E=     -408.1310350135 steps=  435 RMS= 0.97768E-03 Markov E=    -407.5307531     t=   251120.1
Qu      63879 E=     -408.1310316608 steps=  349 RMS= 0.99683E-03 Markov E=    -408.1310350     t=   251121.1
Qu      63880 E=     -396.6280969544 steps=  495 RMS= 0.87770E-03 Markov E=    -408.1310317     t=   251122.8
Qu      63881 E=     -401.1468301160 steps=  345 RMS= 0.97240E-03 Markov E=    -408.1310317     t=   251123.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63882  did not converge
Qu      63882 E=   407371.7990106404 steps= 7107 RMS= 0.83772E-02 Markov E=    -408.1310317     t=   251162.4
Qu      63883 E=     -403.9378435203 steps=  403 RMS= 0.81122E-03 Markov E=    -408.1310317     t=   251163.6
Qu      63884 E=     -399.2494712828 steps=  712 RMS= 0.98433E-03 Markov E=    -408.1310317     t=   251166.5
Qu      63885 E=     -372.9749734812 steps= 1032 RMS= 0.99207E-03 Markov E=    -408.1310317     t=   251171.2
Qu      63886 E=     -408.1315864440 steps=  576 RMS= 0.99520E-03 Markov E=    -408.1310317     t=   251173.3
Qu      63887 E=     -408.1310687562 steps=  441 RMS= 0.92536E-03 Markov E=    -408.1315864     t=   251174.7
Qu      63888 E=     -400.1097129523 steps=  470 RMS= 0.95616E-03 Markov E=    -408.1310688     t=   251176.3
WARNING - Quench   63889  did not converge
Qu      63889 E=  1067082.1609530180 steps=10000 RMS= 0.25523     Markov E=    -408.1310688     t=   251231.2
Qu      63890 E=     -400.1099532539 steps=  859 RMS= 0.95581E-03 Markov E=    -408.1310688     t=   251234.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63891  did not converge
Qu      63891 E=   418581.4178832085 steps= 5926 RMS= 0.13756E-02 Markov E=    -408.1310688     t=   251267.1
Qu      63892 E=     -403.9378381207 steps=  472 RMS= 0.96673E-03 Markov E=    -408.1310688     t=   251268.7
Qu      63893 E=     -389.2304576157 steps=  689 RMS= 0.54383E-03 Markov E=    -408.1310688     t=   251271.3
Qu      63894 E=     -403.9378510214 steps=  478 RMS= 0.97738E-03 Markov E=    -408.1310688     t=   251272.9
Qu      63895 E=     -408.1310523512 steps=  394 RMS= 0.84411E-03 Markov E=    -408.1310688     t=   251274.1
Qu      63896 E=     -408.1310273715 steps=  348 RMS= 0.86426E-03 Markov E=    -408.1310524     t=   251275.1
Qu      63897 E=     -388.5940796488 steps=  485 RMS= 0.82820E-03 Markov E=    -408.1310274     t=   251276.7
Qu      63898 E=     -408.1310247183 steps=  336 RMS= 0.96812E-03 Markov E=    -408.1310274     t=   251277.7
Qu      63899 E=     -400.0989613767 steps=  722 RMS= 0.93305E-03 Markov E=    -408.1310247     t=   251280.5
Qu      63900 E=     -400.1097015699 steps=  622 RMS= 0.96152E-03 Markov E=    -408.1310247     t=   251282.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      63901 E=     -401.7014345887 steps=  592 RMS= 0.98814E-03 Markov E=    -408.1310247     t=   251285.1
Qu      63902 E=     -387.3757680707 steps=  800 RMS= 0.84433E-03 Markov E=    -408.1310247     t=   251288.4
Qu      63903 E=     -408.1310424838 steps=  441 RMS= 0.99945E-03 Markov E=    -408.1310247     t=   251289.8
Qu      63904 E=     -408.1310372560 steps=  305 RMS= 0.89617E-03 Markov E=    -408.1310425     t=   251290.6
Qu      63905 E=     -403.9378217554 steps=  726 RMS= 0.96681E-03 Markov E=    -408.1310373     t=   251293.6
Qu      63906 E=     -408.1310729318 steps=  364 RMS= 0.96045E-03 Markov E=    -408.1310373     t=   251294.6
Qu      63907 E=     -399.2494686909 steps=  487 RMS= 0.94142E-03 Markov E=    -408.1310729     t=   251296.3
Qu      63908 E=     -400.1097261830 steps=  486 RMS= 0.91285E-03 Markov E=    -408.1310729     t=   251297.9
Qu      63909 E=     -408.1310446586 steps=  331 RMS= 0.89175E-03 Markov E=    -408.1310729     t=   251298.8
Qu      63910 E=     -408.1310475355 steps=  354 RMS= 0.91413E-03 Markov E=    -408.1310447     t=   251299.8
Qu      63911 E=     -408.1310505295 steps=  346 RMS= 0.99209E-03 Markov E=    -408.1310475     t=   251300.8
Qu      63912 E=     -399.0227670963 steps=  856 RMS= 0.98115E-03 Markov E=    -408.1310505     t=   251304.4
Qu      63913 E=     -384.8128616643 steps=  569 RMS= 0.94701E-03 Markov E=    -408.1310505     t=   251306.5
Qu      63914 E=     -408.1310374463 steps=  401 RMS= 0.98411E-03 Markov E=    -408.1310505     t=   251307.7
Qu      63915 E=     -408.1310431502 steps=  385 RMS= 0.94369E-03 Markov E=    -408.1310374     t=   251308.9
Qu      63916 E=     -400.1097185566 steps=  527 RMS= 0.88763E-03 Markov E=    -408.1310432     t=   251310.7
Qu      63917 E=     -403.9378280911 steps=  457 RMS= 0.87017E-03 Markov E=    -408.1310432     t=   251312.2
Qu      63918 E=     -400.1097277964 steps=  483 RMS= 0.75539E-03 Markov E=    -408.1310432     t=   251313.8
Qu      63919 E=     -398.7484460854 steps=  546 RMS= 0.84784E-03 Markov E=    -408.1310432     t=   251315.8
Qu      63920 E=     3282.4239482365 steps=  854 RMS= 0.76032E-03 Markov E=    -408.1310432     t=   251319.3
Qu      63921 E=     -391.7952100454 steps=  866 RMS= 0.59848E-03 Markov E=    -408.1310432     t=   251323.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63922  did not converge
Qu      63922 E=   418581.4179242341 steps= 5605 RMS= 0.48542E-02 Markov E=    -408.1310432     t=   251353.4
Qu      63923 E=     -405.9215580329 steps=  522 RMS= 0.85697E-03 Markov E=    -408.1310432     t=   251355.2
Qu      63924 E=     -405.8250757175 steps=  582 RMS= 0.49328E-03 Markov E=    -405.9215580     t=   251357.5
Qu      63925 E=     -391.1277725068 steps=  718 RMS= 0.70935E-03 Markov E=    -405.8250757     t=   251360.3
Qu      63926 E=     -405.8250989228 steps=  521 RMS= 0.98074E-03 Markov E=    -405.8250757     t=   251362.1
Qu      63927 E=     -402.6958867243 steps=  779 RMS= 0.99737E-03 Markov E=    -405.8250989     t=   251365.2
Qu      63928 E=     -405.8253673100 steps=  649 RMS= 0.78501E-03 Markov E=    -405.8250989     t=   251367.7
Qu      63929 E=     -405.8221920495 steps=  880 RMS= 0.69267E-03 Markov E=    -405.8253673     t=   251371.4
Qu      63930 E=     -405.8250526152 steps=  410 RMS= 0.94703E-03 Markov E=    -405.8221920     t=   251372.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63931  did not converge
Qu      63931 E=   557878.5085592315 steps= 5443 RMS= 0.24407E-01 Markov E=    -405.8250526     t=   251402.6
Qu      63932 E=     -409.7447993916 steps=  495 RMS= 0.93381E-03 Markov E=    -405.8250526     t=   251404.3
Qu      63933 E=     -409.7445540728 steps=  368 RMS= 0.93171E-03 Markov E=    -409.7447994     t=   251405.3
Qu      63934 E=     -387.5070617570 steps=  680 RMS= 0.85203E-03 Markov E=    -409.7445541     t=   251408.0
Qu      63935 E=     -394.1729365331 steps=  649 RMS= 0.78237E-03 Markov E=    -409.7445541     t=   251410.5
Qu      63936 E=     -397.9470167417 steps=  648 RMS= 0.78028E-03 Markov E=    -409.7445541     t=   251412.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63937  did not converge
Qu      63937 E=   407365.7406213970 steps= 5385 RMS= 0.83235E-02 Markov E=    -409.7445541     t=   251443.0
Qu      63938 E=     -405.8254090534 steps=  612 RMS= 0.93129E-03 Markov E=    -409.7445541     t=   251445.3
Qu      63939 E=     -390.5211150015 steps=  605 RMS= 0.86983E-03 Markov E=    -409.7445541     t=   251447.6
Qu      63940 E=     -390.3611906547 steps=  796 RMS= 0.89264E-03 Markov E=    -409.7445541     t=   251450.8
Qu      63941 E=     -409.7445537910 steps=  354 RMS= 0.97398E-03 Markov E=    -409.7445541     t=   251451.8
Qu      63942 E=     -409.7445398507 steps=  386 RMS= 0.83382E-03 Markov E=    -409.7445538     t=   251453.0
Qu      63943 E=     -404.8477118908 steps=  549 RMS= 0.83859E-03 Markov E=    -409.7445399     t=   251455.0
Qu      63944 E=     -399.5137121447 steps=  702 RMS= 0.62007E-03 Markov E=    -409.7445399     t=   251457.7
Qu      63945 E=     -399.0266074992 steps=  527 RMS= 0.75042E-03 Markov E=    -409.7445399     t=   251459.6
Qu      63946 E=     -405.8250790713 steps=  419 RMS= 0.84188E-03 Markov E=    -409.7445399     t=   251460.9
Qu      63947 E=     -385.2430284721 steps=  660 RMS= 0.91438E-03 Markov E=    -409.7445399     t=   251463.4
Qu      63948 E=     -405.8250814939 steps=  714 RMS= 0.95724E-03 Markov E=    -409.7445399     t=   251466.3
Qu      63949 E=     -403.8869768994 steps=  459 RMS= 0.92662E-03 Markov E=    -409.7445399     t=   251467.8
Qu      63950 E=     -409.7445744394 steps=  501 RMS= 0.82853E-03 Markov E=    -409.7445399     t=   251469.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      63951 E=     -409.7445402271 steps=  374 RMS= 0.95664E-03 Markov E=    -409.7445744     t=   251470.7
Qu      63952 E=     -405.8250837486 steps=  804 RMS= 0.99789E-03 Markov E=    -409.7445402     t=   251474.0
Qu      63953 E=     -393.6980897000 steps=  763 RMS= 0.99934E-03 Markov E=    -409.7445402     t=   251477.2
Qu      63954 E=     -389.3988201664 steps=  580 RMS= 0.99263E-03 Markov E=    -409.7445402     t=   251479.4
Qu      63955 E=     -395.5815332157 steps=  487 RMS= 0.94783E-03 Markov E=    -409.7445402     t=   251481.0
Qu      63956 E=     -409.7445788340 steps=  696 RMS= 0.86663E-03 Markov E=    -409.7445402     t=   251483.8
Qu      63957 E=     -392.9897133852 steps=  501 RMS= 0.86404E-03 Markov E=    -409.7445788     t=   251485.4
Qu      63958 E=     -405.4911793344 steps=  445 RMS= 0.99268E-03 Markov E=    -409.7445788     t=   251486.9
Qu      63959 E=     -408.6140210705 steps=  477 RMS= 0.93773E-03 Markov E=    -409.7445788     t=   251488.5
Qu      63960 E=     -405.8250714832 steps=  485 RMS= 0.51933E-03 Markov E=    -408.6140211     t=   251490.1
Qu      63961 E=     -405.8576691271 steps=  488 RMS= 0.99265E-03 Markov E=    -408.6140211     t=   251491.8
Qu      63962 E=     -392.1584121385 steps=  412 RMS= 0.97461E-03 Markov E=    -408.6140211     t=   251493.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63963  did not converge
Qu      63963 E=   563059.8444999070 steps= 6361 RMS= 0.82050E-02 Markov E=    -408.6140211     t=   251527.7
Qu      63964 E=     -391.6698771410 steps= 1387 RMS= 0.88618E-03 Markov E=    -408.6140211     t=   251534.2
Qu      63965 E=     -408.6140140074 steps=  380 RMS= 0.99617E-03 Markov E=    -408.6140211     t=   251535.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63966  did not converge
Qu      63966 E=   418581.5496383996 steps= 5370 RMS= 0.56799E-02 Markov E=    -408.6140140     t=   251564.1
Qu      63967 E=     -405.8576619840 steps=  487 RMS= 0.89107E-03 Markov E=    -408.6140140     t=   251565.7
Qu      63968 E=     -405.8576472763 steps=  494 RMS= 0.82466E-03 Markov E=    -405.8576620     t=   251567.5
Qu      63969 E=     -405.8250393612 steps=  504 RMS= 0.94178E-03 Markov E=    -405.8576473     t=   251569.2
Qu      63970 E=     -405.8249912482 steps=  323 RMS= 0.93344E-03 Markov E=    -405.8250394     t=   251570.1
Qu      63971 E=     2117.1240937568 steps=  651 RMS= 0.86072E-03 Markov E=    -405.8249912     t=   251572.5
Qu      63972 E=     -398.3511390992 steps= 1112 RMS= 0.88983E-03 Markov E=    -405.8249912     t=   251577.4
WARNING - Quench   63973  did not converge
Qu      63973 E=   971355.5902937410 steps=10000 RMS= 0.61462     Markov E=    -405.8249912     t=   251631.5
Qu      63974 E=     -394.7512322794 steps=  838 RMS= 0.84200E-03 Markov E=    -405.8249912     t=   251634.9
Qu      63975 E=     -385.4961004875 steps=  513 RMS= 0.91021E-03 Markov E=    -405.8249912     t=   251636.6
Qu      63976 E=     -392.7072866009 steps=  475 RMS= 0.94554E-03 Markov E=    -405.8249912     t=   251638.2
Qu      63977 E=     -404.8042236442 steps=  506 RMS= 0.79231E-03 Markov E=    -405.8249912     t=   251640.0
Qu      63978 E=     -403.6868066867 steps=  739 RMS= 0.82699E-03 Markov E=    -404.8042236     t=   251643.0
Qu      63979 E=     -403.3205199090 steps=  615 RMS= 0.89532E-03 Markov E=    -404.8042236     t=   251645.3
Qu      63980 E=     -396.8919932053 steps=  849 RMS= 0.89200E-03 Markov E=    -403.3205199     t=   251648.9
Qu      63981 E=     -403.6843668186 steps=  448 RMS= 0.83746E-03 Markov E=    -403.3205199     t=   251650.4
Qu      63982 E=     -389.4303530091 steps=  854 RMS= 0.65233E-03 Markov E=    -403.6843668     t=   251654.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   63983  did not converge
Qu      63983 E=   418578.7947903571 steps= 6930 RMS= 0.26885E-02 Markov E=    -403.6843668     t=   251691.7
Qu      63984 E=     -401.6840272062 steps=  456 RMS= 0.83072E-03 Markov E=    -403.6843668     t=   251693.2
Qu      63985 E=     -403.6843754705 steps=  403 RMS= 0.90979E-03 Markov E=    -403.6843668     t=   251694.4
Qu      63986 E=     -371.0824290094 steps=  610 RMS= 0.86670E-03 Markov E=    -403.6843755     t=   251696.6
Qu      63987 E=     -403.6875674914 steps=  461 RMS= 0.84748E-03 Markov E=    -403.6843755     t=   251698.1
Qu      63988 E=     -403.6843775120 steps=  526 RMS= 0.92377E-03 Markov E=    -403.6875675     t=   251700.0
Qu      63989 E=     -402.9827906538 steps=  511 RMS= 0.75592E-03 Markov E=    -403.6843775     t=   251701.8
Qu      63990 E=     -381.1455634178 steps=  936 RMS= 0.95152E-03 Markov E=    -403.6843775     t=   251705.9
Qu      63991 E=     -403.6843675269 steps=  384 RMS= 0.82117E-03 Markov E=    -403.6843775     t=   251707.0
Qu      63992 E=     -403.6843631567 steps=  603 RMS= 0.75930E-03 Markov E=    -403.6843675     t=   251709.3
WARNING - Quench   63993  did not converge
Qu      63993 E=   966976.1144694185 steps=10000 RMS=  5.6346     Markov E=    -403.6843632     t=   251764.6
WARNING - Quench   63994  did not converge
Qu      63994 E=  2740817.2712261930 steps=10000 RMS=  6.1655     Markov E=    -403.6843632     t=   251819.1
Qu      63995 E=     -403.6843539897 steps=  319 RMS= 0.80813E-03 Markov E=    -403.6843632     t=   251820.0
Qu      63996 E=     -385.1704532651 steps=  908 RMS= 0.85155E-03 Markov E=    -403.6843540     t=   251824.0
Qu      63997 E=     -400.9859144769 steps=  440 RMS= 0.83669E-03 Markov E=    -403.6843540     t=   251825.4
Qu      63998 E=     -402.5720388713 steps=  689 RMS= 0.87245E-03 Markov E=    -403.6843540     t=   251828.2
Qu      63999 E=     -401.1859721490 steps=  382 RMS= 0.76468E-03 Markov E=    -403.6843540     t=   251829.3
Qu      64000 E=     -403.1299157766 steps=  538 RMS= 0.99522E-03 Markov E=    -403.6843540     t=   251831.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      64001 E=     -390.1193378733 steps=  899 RMS= 0.93957E-03 Markov E=    -403.1299158     t=   251835.2
Qu      64002 E=     -403.6843968327 steps=  971 RMS= 0.99551E-03 Markov E=    -403.1299158     t=   251839.5
Qu      64003 E=     -403.6843226366 steps=  455 RMS= 0.94858E-03 Markov E=    -403.6843968     t=   251840.9
Qu      64004 E=     -386.5766847178 steps=  737 RMS= 0.82665E-03 Markov E=    -403.6843226     t=   251843.9
Qu      64005 E=     -378.6421193155 steps=  696 RMS= 0.80473E-03 Markov E=    -403.6843226     t=   251846.6
Qu      64006 E=     -403.6843772924 steps=  411 RMS= 0.81703E-03 Markov E=    -403.6843226     t=   251847.9
Qu      64007 E=     -381.0887577176 steps=  976 RMS= 0.87942E-03 Markov E=    -403.6843773     t=   251852.2
Qu      64008 E=     -403.6843795675 steps=  463 RMS= 0.98272E-03 Markov E=    -403.6843773     t=   251853.7
Qu      64009 E=     -386.7722216468 steps=  737 RMS= 0.98466E-03 Markov E=    -403.6843796     t=   251856.7
Qu      64010 E=     -378.7453469884 steps=  769 RMS= 0.93349E-03 Markov E=    -403.6843796     t=   251860.0
Qu      64011 E=     -403.6899988784 steps=  641 RMS= 0.57264E-03 Markov E=    -403.6843796     t=   251862.4
Qu      64012 E=     -403.6843532398 steps=  450 RMS= 0.95695E-03 Markov E=    -403.6899989     t=   251863.9
Qu      64013 E=     -399.2630248149 steps=  512 RMS= 0.86266E-03 Markov E=    -403.6843532     t=   251865.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64014  did not converge
Qu      64014 E=   163758.9600125420 steps=  261 RMS=  121.72     Markov E=    -403.6843532     t=   251867.1
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      64015 E=     -401.6839540059 steps=  400 RMS= 0.97697E-03 Markov E=    -403.6843532     t=   251868.3
Qu      64016 E=     -399.8661205655 steps=  480 RMS= 0.92719E-03 Markov E=    -403.6843532     t=   251869.9
Qu      64017 E=     -378.9999933068 steps=  674 RMS= 0.98779E-03 Markov E=    -403.6843532     t=   251872.5
Qu      64018 E=     -401.8854116865 steps=  882 RMS= 0.94700E-03 Markov E=    -403.6843532     t=   251876.1
Qu      64019 E=     -403.6843873755 steps=  571 RMS= 0.66953E-03 Markov E=    -403.6843532     t=   251878.2
Qu      64020 E=     -403.6843723482 steps=  452 RMS= 0.95396E-03 Markov E=    -403.6843874     t=   251879.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64021  did not converge
Qu      64021 E=     -379.8254884270 steps=  994 RMS= 0.12991     Markov E=    -403.6843723     t=   251884.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64022  did not converge
Qu      64022 E=   557874.6024022050 steps= 7141 RMS= 0.22053E-01 Markov E=    -403.6843723     t=   251923.5
Qu      64023 E=     -404.8042211359 steps=  435 RMS= 0.89123E-03 Markov E=    -403.6843723     t=   251924.9
Qu      64024 E=     -401.6840112487 steps=  407 RMS= 0.87765E-03 Markov E=    -404.8042211     t=   251926.1
Qu      64025 E=     -386.3257990037 steps=  768 RMS= 0.82989E-03 Markov E=    -404.8042211     t=   251929.4
Qu      64026 E=     -403.6843611254 steps=  455 RMS= 0.92286E-03 Markov E=    -404.8042211     t=   251930.9
Qu      64027 E=     -397.6851324719 steps=  731 RMS= 0.43578E-03 Markov E=    -404.8042211     t=   251933.8
Qu      64028 E=     -376.2333798615 steps=  710 RMS= 0.94906E-03 Markov E=    -404.8042211     t=   251936.6
Qu      64029 E=     -403.6843941392 steps=  600 RMS= 0.75746E-03 Markov E=    -404.8042211     t=   251938.9
Qu      64030 E=     -403.1299261179 steps=  626 RMS= 0.73230E-03 Markov E=    -404.8042211     t=   251941.3
Qu      64031 E=     -404.8042196683 steps=  439 RMS= 0.91328E-03 Markov E=    -404.8042211     t=   251942.7
Qu      64032 E=     -393.6348214001 steps=  530 RMS= 0.88564E-03 Markov E=    -404.8042197     t=   251944.6
Qu      64033 E=     -400.9531872902 steps=  425 RMS= 0.97759E-03 Markov E=    -404.8042197     t=   251945.9
Qu      64034 E=     -388.6054643744 steps=  767 RMS= 0.95620E-03 Markov E=    -404.8042197     t=   251949.1
Qu      64035 E=     -402.5799663160 steps=  707 RMS= 0.72988E-03 Markov E=    -404.8042197     t=   251951.8
WARNING - Quench   64036  did not converge
Qu      64036 E=  1644853.2042643310 steps=10000 RMS=  2.7620     Markov E=    -404.8042197     t=   252007.3
Qu      64037 E=     -404.8042226208 steps=  511 RMS= 0.92845E-03 Markov E=    -404.8042197     t=   252009.1
Qu      64038 E=     -393.9733263242 steps=  688 RMS= 0.91722E-03 Markov E=    -404.8042226     t=   252011.9
Qu      64039 E=     -401.8713978685 steps=  725 RMS= 0.84372E-03 Markov E=    -404.8042226     t=   252014.8
Qu      64040 E=     -405.6483474736 steps=  590 RMS= 0.95658E-03 Markov E=    -404.8042226     t=   252017.0
Qu      64041 E=     -396.2946639464 steps=  551 RMS= 0.82028E-03 Markov E=    -405.6483475     t=   252019.0
Qu      64042 E=     -380.8842891917 steps= 1001 RMS= 0.87218E-03 Markov E=    -405.6483475     t=   252023.3
Qu      64043 E=     -395.2738236607 steps=  895 RMS= 0.79692E-03 Markov E=    -405.6483475     t=   252027.3
Qu      64044 E=     -400.7901799582 steps=  535 RMS= 0.92210E-03 Markov E=    -405.6483475     t=   252029.2
Qu      64045 E=     -387.4218947230 steps=  742 RMS= 0.72785E-03 Markov E=    -405.6483475     t=   252032.2
Qu      64046 E=     3309.7261462469 steps=  866 RMS= 0.84896E-03 Markov E=    -405.6483475     t=   252035.9
WARNING - Quench   64047  did not converge
Qu      64047 E=   971450.3849434815 steps=10000 RMS=  8.5138     Markov E=    -405.6483475     t=   252089.9
Qu      64048 E=     -405.6482808839 steps=  378 RMS= 0.90906E-03 Markov E=    -405.6483475     t=   252091.1
Qu      64049 E=     -403.2484347036 steps=  436 RMS= 0.83739E-03 Markov E=    -405.6482809     t=   252092.5
Qu      64050 E=   159520.7376608561 steps= 4556 RMS= 0.77513E-03 Markov E=    -405.6482809     t=   252117.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      64051 E=     -405.6483441911 steps=  505 RMS= 0.82013E-03 Markov E=    -405.6482809     t=   252118.7
Qu      64052 E=     -395.2237685767 steps=  844 RMS= 0.82650E-03 Markov E=    -405.6483442     t=   252122.4
Qu      64053 E=     -396.5564189414 steps=  790 RMS= 0.73419E-03 Markov E=    -405.6483442     t=   252125.7
Qu      64054 E=     -408.4666280508 steps=  451 RMS= 0.93309E-03 Markov E=    -405.6483442     t=   252127.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64055  did not converge
Qu      64055 E=   557877.9726932223 steps= 9857 RMS= 0.58375E-02 Markov E=    -408.4666281     t=   252182.0
Qu      64056 E=     -405.6483369030 steps=  496 RMS= 0.92547E-03 Markov E=    -408.4666281     t=   252183.7
Qu      64057 E=     -405.6483150854 steps=  655 RMS= 0.97884E-03 Markov E=    -408.4666281     t=   252186.3
Qu      64058 E=     -405.8183398066 steps=  519 RMS= 0.85293E-03 Markov E=    -408.4666281     t=   252188.1
Qu      64059 E=     -392.4348598291 steps=  473 RMS= 0.61471E-03 Markov E=    -408.4666281     t=   252189.7
Qu      64060 E=     -405.6483459298 steps=  494 RMS= 0.97567E-03 Markov E=    -408.4666281     t=   252191.4
Qu      64061 E=     -408.4666134945 steps=  396 RMS= 0.94219E-03 Markov E=    -408.4666281     t=   252192.6
Qu      64062 E=     -403.7175351621 steps=  462 RMS= 0.99293E-03 Markov E=    -408.4666135     t=   252194.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64063  did not converge
Qu      64063 E=     -376.0134874533 steps=  995 RMS= 0.38144     Markov E=    -408.4666135     t=   252198.6
Qu      64064 E=     -408.4665930769 steps=  390 RMS= 0.89420E-03 Markov E=    -408.4666135     t=   252199.8
Qu      64065 E=     -394.2275892569 steps=  902 RMS= 0.63487E-03 Markov E=    -408.4665931     t=   252203.6
Qu      64066 E=     -388.8176997660 steps=  506 RMS= 0.96032E-03 Markov E=    -408.4665931     t=   252205.4
Qu      64067 E=     -408.4666086628 steps=  730 RMS= 0.93351E-03 Markov E=    -408.4665931     t=   252208.4
WARNING - Quench   64068  did not converge
Qu      64068 E=  1734959.6728895020 steps=10000 RMS=  1.6972     Markov E=    -408.4666087     t=   252264.0
Qu      64069 E=     -405.8868705737 steps=  679 RMS= 0.94719E-03 Markov E=    -408.4666087     t=   252266.7
Qu      64070 E=     -405.6509349405 steps=  431 RMS= 0.98622E-03 Markov E=    -408.4666087     t=   252268.1
Qu      64071 E=     -405.1606131130 steps=  562 RMS= 0.88603E-03 Markov E=    -408.4666087     t=   252270.2
Qu      64072 E=     -409.8429189183 steps=  482 RMS= 0.97427E-03 Markov E=    -408.4666087     t=   252271.8
Qu      64073 E=     -393.9628170755 steps=  454 RMS= 0.78453E-03 Markov E=    -409.8429189     t=   252273.3
Qu      64074 E=     -409.8429207514 steps=  313 RMS= 0.98177E-03 Markov E=    -409.8429189     t=   252274.1
Qu      64075 E=     -409.8429281557 steps=  640 RMS= 0.78337E-03 Markov E=    -409.8429208     t=   252276.6
Qu      64076 E=     -385.4445771370 steps=  842 RMS= 0.83742E-03 Markov E=    -409.8429282     t=   252280.2
Qu      64077 E=     -409.8429597386 steps=  853 RMS= 0.73954E-03 Markov E=    -409.8429282     t=   252283.8
Qu      64078 E=     -409.8429169831 steps=  407 RMS= 0.88515E-03 Markov E=    -409.8429597     t=   252285.1
Qu      64079 E=     -409.8428750919 steps=  397 RMS= 0.89843E-03 Markov E=    -409.8429170     t=   252286.3
Qu      64080 E=     -405.2715099296 steps=  609 RMS= 0.79807E-03 Markov E=    -409.8428751     t=   252288.6
Qu      64081 E=     -409.8385044856 steps=  412 RMS= 0.94668E-03 Markov E=    -409.8428751     t=   252289.9
Qu      64082 E=     -403.3903124823 steps=  351 RMS= 0.69901E-03 Markov E=    -409.8385045     t=   252290.9
Qu      64083 E=     -399.2291947440 steps=  386 RMS= 0.85901E-03 Markov E=    -409.8385045     t=   252292.0
Qu      64084 E=     -399.7265588912 steps=  389 RMS= 0.84899E-03 Markov E=    -409.8385045     t=   252293.2
Qu      64085 E=     -409.8428975512 steps=  473 RMS= 0.98623E-03 Markov E=    -409.8385045     t=   252294.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64086  did not converge
Qu      64086 E=   407356.3152128306 steps= 5693 RMS= 0.93840E-02 Markov E=    -409.8428976     t=   252326.0
Qu      64087 E=     -409.8429369059 steps=  779 RMS= 0.56374E-03 Markov E=    -409.8428976     t=   252329.2
Qu      64088 E=     -409.8428938108 steps=  630 RMS= 0.99887E-03 Markov E=    -409.8429369     t=   252331.6
Qu      64089 E=     -404.0000989753 steps=  835 RMS= 0.98470E-03 Markov E=    -409.8428938     t=   252335.2
Qu      64090 E=     -405.0076012169 steps=  475 RMS= 0.96527E-03 Markov E=    -409.8428938     t=   252336.8
Qu      64091 E=     -405.0076299407 steps=  636 RMS= 0.87471E-03 Markov E=    -409.8428938     t=   252339.2
Qu      64092 E=     -409.8429197977 steps=  351 RMS= 0.88017E-03 Markov E=    -409.8428938     t=   252340.2
Qu      64093 E=     -409.8429264524 steps=  626 RMS= 0.88411E-03 Markov E=    -409.8429198     t=   252342.6
Qu      64094 E=     -406.4297165742 steps=  442 RMS= 0.93157E-03 Markov E=    -409.8429265     t=   252344.1
Qu      64095 E=     -406.4297317165 steps=  449 RMS= 0.61408E-03 Markov E=    -406.4297166     t=   252345.5
Qu      64096 E=     -406.4297148712 steps=  299 RMS= 0.91508E-03 Markov E=    -406.4297317     t=   252346.3
Qu      64097 E=     -393.2415294425 steps=  463 RMS= 0.74150E-03 Markov E=    -406.4297149     t=   252347.8
Qu      64098 E=     -406.4296955382 steps=  353 RMS= 0.82853E-03 Markov E=    -406.4297149     t=   252348.8
Qu      64099 E=     -394.6355865054 steps=  561 RMS= 0.98704E-03 Markov E=    -406.4296955     t=   252350.8
Qu      64100 E=     -406.4297266324 steps=  385 RMS= 0.85178E-03 Markov E=    -406.4296955     t=   252352.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      64101 E=     -384.1019894444 steps=  716 RMS= 0.93077E-03 Markov E=    -406.4297266     t=   252354.8
Qu      64102 E=     -372.4680474372 steps=  925 RMS= 0.83906E-03 Markov E=    -406.4297266     t=   252358.9
Qu      64103 E=     -398.0212532517 steps=  521 RMS= 0.98383E-03 Markov E=    -406.4297266     t=   252360.7
Qu      64104 E=     -391.1729633705 steps=  765 RMS= 0.80361E-03 Markov E=    -406.4297266     t=   252363.8
Qu      64105 E=     -401.6201978948 steps=  751 RMS= 0.54802E-03 Markov E=    -406.4297266     t=   252366.8
Qu      64106 E=     -406.4297058115 steps=  451 RMS= 0.93362E-03 Markov E=    -406.4297266     t=   252368.3
Qu      64107 E=     -391.1262453886 steps=  830 RMS= 0.90542E-03 Markov E=    -406.4297058     t=   252371.8
Qu      64108 E=     -381.9492382750 steps=  780 RMS= 0.67288E-03 Markov E=    -406.4297058     t=   252374.9
Qu      64109 E=     -385.1569630713 steps=  792 RMS= 0.90480E-03 Markov E=    -406.4297058     t=   252378.1
Qu      64110 E=     -401.7049319068 steps=  751 RMS= 0.82721E-03 Markov E=    -406.4297058     t=   252381.2
Qu      64111 E=     -402.7287585412 steps=  427 RMS= 0.99351E-03 Markov E=    -406.4297058     t=   252382.6
Qu      64112 E=     -406.4297054393 steps=  388 RMS= 0.94789E-03 Markov E=    -406.4297058     t=   252383.7
Qu      64113 E=     -397.3159801290 steps=  474 RMS= 0.85483E-03 Markov E=    -406.4297054     t=   252385.3
Qu      64114 E=     -400.2574691064 steps=  463 RMS= 0.91960E-03 Markov E=    -406.4297054     t=   252386.8
Qu      64115 E=     -378.2763320287 steps=  485 RMS= 0.87731E-03 Markov E=    -406.4297054     t=   252388.5
Qu      64116 E=     -406.4297249245 steps=  441 RMS= 0.81512E-03 Markov E=    -406.4297054     t=   252389.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64117  did not converge
Qu      64117 E=   407368.2946908975 steps= 6306 RMS= 0.28054E-02 Markov E=    -406.4297249     t=   252424.6
Qu      64118 E=     -395.5183221620 steps=  772 RMS= 0.43052E-03 Markov E=    -406.4297249     t=   252427.7
Qu      64119 E=     -403.3903064994 steps=  360 RMS= 0.97724E-03 Markov E=    -406.4297249     t=   252428.7
Qu      64120 E=     -401.5920154872 steps=  402 RMS= 0.99958E-03 Markov E=    -406.4297249     t=   252430.0
Qu      64121 E=     -392.5231849462 steps=  432 RMS= 0.97924E-03 Markov E=    -406.4297249     t=   252431.3
Qu      64122 E=     -400.2163276608 steps=  823 RMS= 0.93465E-03 Markov E=    -406.4297249     t=   252434.9
Qu      64123 E=     -386.3027226719 steps=  790 RMS= 0.91482E-03 Markov E=    -406.4297249     t=   252438.2
Qu      64124 E=     -399.3251962179 steps=  400 RMS= 0.89690E-03 Markov E=    -406.4297249     t=   252439.4
Qu      64125 E=     -406.4297255313 steps=  466 RMS= 0.98541E-03 Markov E=    -406.4297249     t=   252440.9
Qu      64126 E=     -409.8428980540 steps=  537 RMS= 0.99914E-03 Markov E=    -406.4297255     t=   252442.9
Qu      64127 E=     -388.1289689920 steps=  718 RMS= 0.68840E-03 Markov E=    -409.8428981     t=   252445.8
Qu      64128 E=     -373.8110880285 steps=  948 RMS= 0.99619E-03 Markov E=    -409.8428981     t=   252449.8
Qu      64129 E=     -409.8428992630 steps=  315 RMS= 0.93852E-03 Markov E=    -409.8428981     t=   252450.7
Qu      64130 E=     -409.8428887641 steps=  404 RMS= 0.94043E-03 Markov E=    -409.8428993     t=   252451.9
Qu      64131 E=     -409.8429155333 steps=  371 RMS= 0.89495E-03 Markov E=    -409.8428888     t=   252453.0
Qu      64132 E=     -387.1724115063 steps=  432 RMS= 0.88217E-03 Markov E=    -409.8429155     t=   252454.4
Qu      64133 E=     -399.2292279367 steps=  373 RMS= 0.94617E-03 Markov E=    -409.8429155     t=   252455.5
Qu      64134 E=     -387.1117713585 steps=  501 RMS= 0.84158E-03 Markov E=    -409.8429155     t=   252457.2
Qu      64135 E=     -384.9965796813 steps=  836 RMS= 0.80450E-03 Markov E=    -409.8429155     t=   252460.7
Qu      64136 E=     -405.2714546916 steps=  726 RMS= 0.99935E-03 Markov E=    -409.8429155     t=   252463.7
Qu      64137 E=     -409.8428766501 steps=  381 RMS= 0.82724E-03 Markov E=    -409.8429155     t=   252464.8
Qu      64138 E=     -409.8429190614 steps=  765 RMS= 0.98083E-03 Markov E=    -409.8428767     t=   252468.1
Qu      64139 E=     -409.8428713645 steps=  379 RMS= 0.95676E-03 Markov E=    -409.8429191     t=   252469.2
Qu      64140 E=     -409.8429283591 steps=  474 RMS= 0.87892E-03 Markov E=    -409.8428714     t=   252470.8
Qu      64141 E=     -379.7603868741 steps=  807 RMS= 0.64210E-03 Markov E=    -409.8429284     t=   252474.2
Qu      64142 E=     -405.2793271971 steps=  586 RMS= 0.85174E-03 Markov E=    -409.8429284     t=   252476.3
Qu      64143 E=     -409.8428916715 steps=  382 RMS= 0.91534E-03 Markov E=    -409.8429284     t=   252477.5
Qu      64144 E=     -386.5094105690 steps=  770 RMS= 0.97711E-03 Markov E=    -409.8428917     t=   252480.6
Qu      64145 E=     -406.7787046407 steps=  535 RMS= 0.92168E-03 Markov E=    -409.8428917     t=   252482.6
Qu      64146 E=   147629.4422275450 steps= 3795 RMS= 0.75644E-03 Markov E=    -406.7787046     t=   252503.1
Qu      64147 E=     3329.4438252183 steps=  568 RMS= 0.92930E-03 Markov E=    -406.7787046     t=   252505.2
Qu      64148 E=     -387.1234881583 steps=  781 RMS= 0.84012E-03 Markov E=    -406.7787046     t=   252508.5
Qu      64149 E=     -381.4056336665 steps=  729 RMS= 0.63757E-03 Markov E=    -406.7787046     t=   252511.4
Qu      64150 E=     -406.7786892653 steps=  393 RMS= 0.97514E-03 Markov E=    -406.7787046     t=   252512.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      64151 E=     -406.7786725004 steps=  352 RMS= 0.94815E-03 Markov E=    -406.7786893     t=   252513.6
Qu      64152 E=     -383.4348423973 steps=  603 RMS= 0.99370E-03 Markov E=    -406.7786725     t=   252515.9
Qu      64153 E=     -394.8591367911 steps=  455 RMS= 0.99666E-03 Markov E=    -406.7786725     t=   252517.4
Qu      64154 E=     -388.9781859322 steps=  542 RMS= 0.92152E-03 Markov E=    -406.7786725     t=   252519.3
Qu      64155 E=     -400.0492599074 steps=  812 RMS= 0.96051E-03 Markov E=    -406.7786725     t=   252522.8
Qu      64156 E=     -389.1755850600 steps=  700 RMS= 0.88157E-03 Markov E=    -406.7786725     t=   252525.6
Qu      64157 E=     -401.1780335718 steps=  374 RMS= 0.93592E-03 Markov E=    -406.7786725     t=   252526.7
Qu      64158 E=     -393.6653589103 steps=  741 RMS= 0.94795E-03 Markov E=    -406.7786725     t=   252529.7
Qu      64159 E=     -400.0505405464 steps=  703 RMS= 0.89462E-03 Markov E=    -406.7786725     t=   252532.5
Qu      64160 E=     -385.2478481317 steps=  764 RMS= 0.71149E-03 Markov E=    -406.7786725     t=   252535.6
Qu      64161 E=     -406.7786457088 steps=  405 RMS= 0.86612E-03 Markov E=    -406.7786725     t=   252536.9
Qu      64162 E=     -406.7786728505 steps=  485 RMS= 0.95684E-03 Markov E=    -406.7786457     t=   252538.5
Qu      64163 E=     -398.7994185186 steps=  462 RMS= 0.91410E-03 Markov E=    -406.7786729     t=   252540.1
Qu      64164 E=     2923.8575027267 steps=  695 RMS= 0.78742E-03 Markov E=    -406.7786729     t=   252542.9
Qu      64165 E=     2083.7741823577 steps=  385 RMS= 0.94736E-03 Markov E=    -406.7786729     t=   252544.0
Qu      64166 E=     -406.7786885591 steps=  380 RMS= 0.85991E-03 Markov E=    -406.7786729     t=   252545.2
Qu      64167 E=     -393.1707763033 steps=  586 RMS= 0.75009E-03 Markov E=    -406.7786886     t=   252547.3
Qu      64168 E=     -406.8682449880 steps=  797 RMS= 0.90868E-03 Markov E=    -406.7786886     t=   252550.6
Qu      64169 E=     -406.7786710039 steps=  317 RMS= 0.95405E-03 Markov E=    -406.8682450     t=   252551.4
Qu      64170 E=     -400.0492696967 steps=  448 RMS= 0.90594E-03 Markov E=    -406.7786710     t=   252552.9
Qu      64171 E=     -393.1707761949 steps=  489 RMS= 0.98964E-03 Markov E=    -406.7786710     t=   252554.5
Qu      64172 E=     -406.6239704371 steps=  589 RMS= 0.92748E-03 Markov E=    -406.7786710     t=   252556.7
Qu      64173 E=     -400.5240014592 steps=  463 RMS= 0.99452E-03 Markov E=    -406.7786710     t=   252558.2
Qu      64174 E=     -387.4578119111 steps=  643 RMS= 0.98402E-03 Markov E=    -406.7786710     t=   252560.7
Qu      64175 E=     -397.4524296782 steps=  467 RMS= 0.87882E-03 Markov E=    -406.7786710     t=   252562.2
Qu      64176 E=     -406.7786892978 steps=  308 RMS= 0.78660E-03 Markov E=    -406.7786710     t=   252563.0
Qu      64177 E=     -398.1217682797 steps=  521 RMS= 0.98121E-03 Markov E=    -406.7786893     t=   252564.9
Qu      64178 E=     -406.7786861733 steps=  347 RMS= 0.83140E-03 Markov E=    -406.7786893     t=   252565.9
Qu      64179 E=     -390.2542776752 steps=  503 RMS= 0.89636E-03 Markov E=    -406.7786862     t=   252567.6
Qu      64180 E=     -391.4931698900 steps=  579 RMS= 0.88545E-03 Markov E=    -406.7786862     t=   252569.8
Qu      64181 E=     -386.7108492637 steps=  781 RMS= 0.99547E-03 Markov E=    -406.7786862     t=   252573.0
Qu      64182 E=     -398.8482661275 steps=  715 RMS= 0.86171E-03 Markov E=    -406.7786862     t=   252575.9
Qu      64183 E=     -406.7787037930 steps=  355 RMS= 0.95474E-03 Markov E=    -406.7786862     t=   252576.9
Qu      64184 E=     -393.1707505977 steps=  641 RMS= 0.96965E-03 Markov E=    -406.7787038     t=   252579.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64185  did not converge
Qu      64185 E=     -356.0713998276 steps=  997 RMS= 0.23091E-01 Markov E=    -406.7787038     t=   252583.9
Qu      64186 E=     -396.1936352359 steps=  952 RMS= 0.89034E-03 Markov E=    -406.7787038     t=   252588.0
Qu      64187 E=     -393.1707824230 steps=  659 RMS= 0.86669E-03 Markov E=    -406.7787038     t=   252590.6
Qu      64188 E=     -403.4432290422 steps=  375 RMS= 0.92216E-03 Markov E=    -406.7787038     t=   252591.7
Qu      64189 E=     -406.7786760190 steps=  365 RMS= 0.92990E-03 Markov E=    -406.7787038     t=   252592.7
Qu      64190 E=     -406.9648607452 steps=  869 RMS= 0.98525E-03 Markov E=    -406.7786760     t=   252596.4
Qu      64191 E=     2091.5976268252 steps=  578 RMS= 0.99999E-03 Markov E=    -406.9648607     t=   252598.6
Qu      64192 E=     -406.7786853751 steps=  507 RMS= 0.97535E-03 Markov E=    -406.9648607     t=   252600.3
Qu      64193 E=     -384.9559716697 steps=  696 RMS= 0.87179E-03 Markov E=    -406.7786854     t=   252603.0
Qu      64194 E=     -400.0492696909 steps=  514 RMS= 0.77733E-03 Markov E=    -406.7786854     t=   252604.8
Qu      64195 E=     -390.1444846391 steps=  937 RMS= 0.74281E-03 Markov E=    -406.7786854     t=   252608.8
Qu      64196 E=     -400.0498331055 steps=  667 RMS= 0.85603E-03 Markov E=    -406.7786854     t=   252611.3
Qu      64197 E=     -396.5720322767 steps=  695 RMS= 0.85867E-03 Markov E=    -406.7786854     t=   252614.1
Qu      64198 E=     -397.4524323471 steps=  691 RMS= 0.82551E-03 Markov E=    -406.7786854     t=   252616.9
Qu      64199 E=     -398.7994279639 steps=  694 RMS= 0.57858E-03 Markov E=    -406.7786854     t=   252619.6
Qu      64200 E=     -396.5720649073 steps=  463 RMS= 0.77596E-03 Markov E=    -406.7786854     t=   252621.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      64201 E=     -398.8457314384 steps=  557 RMS= 0.98411E-03 Markov E=    -406.7786854     t=   252623.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64202  did not converge
Qu      64202 E=  2742596.4616459380 steps=  230 RMS=  402.84     Markov E=    -406.7786854     t=   252624.8
GLU   5 in SEG  1 has undergone CA inversion. IICD=    56
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      64203 E=     -398.8457470748 steps=  426 RMS= 0.91449E-03 Markov E=    -406.7786854     t=   252626.1
Qu      64204 E=     -406.7786955689 steps=  443 RMS= 0.96459E-03 Markov E=    -406.7786854     t=   252627.5
Qu      64205 E=     -394.5058279609 steps=  421 RMS= 0.92458E-03 Markov E=    -406.7786956     t=   252628.8
Qu      64206 E=     -392.2893575426 steps=  945 RMS= 0.44307E-03 Markov E=    -406.7786956     t=   252632.9
Qu      64207 E=     -394.0334988317 steps=  557 RMS= 0.96147E-03 Markov E=    -406.7786956     t=   252635.0
Qu      64208 E=     -384.5852038230 steps=  691 RMS= 0.75858E-03 Markov E=    -406.7786956     t=   252637.7
Qu      64209 E=     -396.7897088092 steps=  443 RMS= 0.96193E-03 Markov E=    -406.7786956     t=   252639.1
Qu      64210 E=     -398.8457476767 steps=  444 RMS= 0.93585E-03 Markov E=    -406.7786956     t=   252640.6
Qu      64211 E=     -406.7787118914 steps=  366 RMS= 0.82801E-03 Markov E=    -406.7786956     t=   252641.6
Qu      64212 E=     -406.7160912801 steps=  864 RMS= 0.79564E-03 Markov E=    -406.7787119     t=   252645.3
Qu      64213 E=     -400.0492662474 steps=  412 RMS= 0.79506E-03 Markov E=    -406.7160913     t=   252646.6
Qu      64214 E=     -385.2935881403 steps=  501 RMS= 0.88374E-03 Markov E=    -406.7160913     t=   252648.3
Qu      64215 E=     -398.8457561966 steps=  525 RMS= 0.90869E-03 Markov E=    -406.7160913     t=   252650.1
Qu      64216 E=     -406.7786980370 steps=  491 RMS= 0.94983E-03 Markov E=    -406.7160913     t=   252651.8
Qu      64217 E=     -398.8457199469 steps=  444 RMS= 0.87016E-03 Markov E=    -406.7786980     t=   252653.3
Qu      64218 E=     -406.7786991613 steps=  552 RMS= 0.93194E-03 Markov E=    -406.7786980     t=   252655.3
Qu      64219 E=     -406.7786753672 steps=  330 RMS= 0.90023E-03 Markov E=    -406.7786992     t=   252656.2
Qu      64220 E=     -398.7573956315 steps=  419 RMS= 0.88555E-03 Markov E=    -406.7786754     t=   252657.5
Qu      64221 E=     -406.7786669500 steps=  356 RMS= 0.94898E-03 Markov E=    -406.7786754     t=   252658.5
Qu      64222 E=     -398.8457745579 steps=  544 RMS= 0.81309E-03 Markov E=    -406.7786669     t=   252660.5
Qu      64223 E=     -400.9487079115 steps=  420 RMS= 0.89735E-03 Markov E=    -406.7786669     t=   252661.9
Qu      64224 E=     -393.6275970965 steps=  602 RMS= 0.87691E-03 Markov E=    -406.7786669     t=   252664.1
Qu      64225 E=     -380.2558035030 steps=  770 RMS= 0.98413E-03 Markov E=    -406.7786669     t=   252667.3
Qu      64226 E=     -389.7554203831 steps=  810 RMS= 0.99473E-03 Markov E=    -406.7786669     t=   252670.6
Qu      64227 E=     -406.7787089154 steps=  404 RMS= 0.89823E-03 Markov E=    -406.7786669     t=   252671.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64228  did not converge
Qu      64228 E=   373939.6980673189 steps= 8596 RMS= 0.52523E-02 Markov E=    -406.7787089     t=   252719.2
Qu      64229 E=     -393.5253292188 steps=  521 RMS= 0.93430E-03 Markov E=    -406.7787089     t=   252721.0
Qu      64230 E=     -390.5884957912 steps=  766 RMS= 0.90674E-03 Markov E=    -406.7787089     t=   252724.3
Qu      64231 E=     -394.2453978110 steps=  611 RMS= 0.84739E-03 Markov E=    -406.7787089     t=   252726.6
Qu      64232 E=     -399.0965019686 steps=  529 RMS= 0.99659E-03 Markov E=    -406.7787089     t=   252728.5
Qu      64233 E=     -398.7135253616 steps=  427 RMS= 0.99328E-03 Markov E=    -406.7787089     t=   252729.8
Qu      64234 E=     -406.8000734490 steps=  746 RMS= 0.97872E-03 Markov E=    -406.7787089     t=   252732.9
Qu      64235 E=     -406.7787078445 steps=  577 RMS= 0.90968E-03 Markov E=    -406.8000734     t=   252735.0
Qu      64236 E=     -406.7786949817 steps=  323 RMS= 0.90912E-03 Markov E=    -406.7787078     t=   252735.9
Qu      64237 E=     2968.3164425497 steps=  549 RMS= 0.91270E-03 Markov E=    -406.7786950     t=   252737.9
Qu      64238 E=     -387.3832302683 steps=  656 RMS= 0.86490E-03 Markov E=    -406.7786950     t=   252740.4
Qu      64239 E=     -406.7786889129 steps=  414 RMS= 0.98028E-03 Markov E=    -406.7786950     t=   252741.7
Qu      64240 E=     -400.0522694418 steps=  546 RMS= 0.93118E-03 Markov E=    -406.7786889     t=   252743.6
Qu      64241 E=     -398.5697495900 steps=  631 RMS= 0.83969E-03 Markov E=    -406.7786889     t=   252746.1
Qu      64242 E=     -400.1583097467 steps=  837 RMS= 0.97382E-03 Markov E=    -406.7786889     t=   252749.5
Qu      64243 E=     -400.0492592261 steps=  428 RMS= 0.72919E-03 Markov E=    -400.1583097     t=   252750.9
Qu      64244 E=     -406.7808616479 steps=  638 RMS= 0.93003E-03 Markov E=    -400.0492592     t=   252753.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64245  did not converge
Qu      64245 E=   418587.7719857995 steps= 5180 RMS= 0.12268E-01 Markov E=    -406.7808616     t=   252781.1
Qu      64246 E=     -386.3411734236 steps=  733 RMS= 0.59903E-03 Markov E=    -406.7808616     t=   252783.9
WARNING - Quench   64247  did not converge
Qu      64247 E=   996466.9029955472 steps=10000 RMS=  2.2335     Markov E=    -406.7808616     t=   252838.9
Qu      64248 E=     -389.3507591019 steps=  558 RMS= 0.75775E-03 Markov E=    -406.7808616     t=   252840.9
Qu      64249 E=     -404.8736279379 steps=  401 RMS= 0.96571E-03 Markov E=    -406.7808616     t=   252842.2
Qu      64250 E=     -399.0317165327 steps=  792 RMS= 0.94691E-03 Markov E=    -406.7808616     t=   252845.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      64251 E=     -406.7786722843 steps=  344 RMS= 0.98709E-03 Markov E=    -406.7808616     t=   252846.4
Qu      64252 E=     -406.7805914604 steps=  555 RMS= 0.97682E-03 Markov E=    -406.7786723     t=   252848.4
Qu      64253 E=     -400.0492667880 steps=  520 RMS= 0.86108E-03 Markov E=    -406.7805915     t=   252850.2
Qu      64254 E=     -406.7786906404 steps=  370 RMS= 0.86582E-03 Markov E=    -406.7805915     t=   252851.3
Qu      64255 E=     -392.3193106232 steps=  833 RMS= 0.86314E-03 Markov E=    -406.7786906     t=   252854.8
Qu      64256 E=     -398.9507758676 steps=  533 RMS= 0.94872E-03 Markov E=    -406.7786906     t=   252856.7
Qu      64257 E=     -406.7786902350 steps=  423 RMS= 0.96758E-03 Markov E=    -406.7786906     t=   252858.0
Qu      64258 E=     3278.1521992007 steps= 1057 RMS= 0.81545E-03 Markov E=    -406.7786902     t=   252862.8
Qu      64259 E=     -399.3284900400 steps=  490 RMS= 0.97780E-03 Markov E=    -406.7786902     t=   252864.4
Qu      64260 E=     -400.8713605684 steps=  465 RMS= 0.97914E-03 Markov E=    -406.7786902     t=   252866.0
Qu      64261 E=     -384.9560522956 steps=  682 RMS= 0.91649E-03 Markov E=    -406.7786902     t=   252868.6
Qu      64262 E=     -384.8121188019 steps=  685 RMS= 0.80597E-03 Markov E=    -406.7786902     t=   252871.3
Qu      64263 E=     -406.7786880031 steps=  350 RMS= 0.92968E-03 Markov E=    -406.7786902     t=   252872.2
Qu      64264 E=     -401.9318382000 steps=  779 RMS= 0.62872E-03 Markov E=    -406.7786880     t=   252875.5
Qu      64265 E=     -398.9507964278 steps=  483 RMS= 0.98084E-03 Markov E=    -406.7786880     t=   252877.1
Qu      64266 E=     -391.7736772777 steps=  529 RMS= 0.83353E-03 Markov E=    -406.7786880     t=   252878.9
Qu      64267 E=     -405.8183279287 steps=  499 RMS= 0.92140E-03 Markov E=    -406.7786880     t=   252880.7
Qu      64268 E=     2081.8048015296 steps=  586 RMS= 0.87934E-03 Markov E=    -405.8183279     t=   252882.9
Qu      64269 E=     -394.5170341119 steps=  642 RMS= 0.92927E-03 Markov E=    -405.8183279     t=   252885.4
Qu      64270 E=     -400.8713117184 steps=  834 RMS= 0.80102E-03 Markov E=    -405.8183279     t=   252888.9
Qu      64271 E=     -404.5373986623 steps=  329 RMS= 0.98469E-03 Markov E=    -405.8183279     t=   252889.8
Qu      64272 E=     -396.5958069791 steps=  523 RMS= 0.78088E-03 Markov E=    -404.5373987     t=   252891.6
Qu      64273 E=     -400.1672896617 steps=  452 RMS= 0.98177E-03 Markov E=    -404.5373987     t=   252893.1
Qu      64274 E=     -400.4127597964 steps=  394 RMS= 0.94437E-03 Markov E=    -404.5373987     t=   252894.3
Qu      64275 E=     -405.8183142604 steps=  513 RMS= 0.96700E-03 Markov E=    -404.5373987     t=   252896.0
Qu      64276 E=     -400.8713571330 steps=  594 RMS= 0.82191E-03 Markov E=    -405.8183143     t=   252898.3
Qu      64277 E=     -394.2268029041 steps=  572 RMS= 0.88924E-03 Markov E=    -405.8183143     t=   252900.5
Qu      64278 E=     -403.7252932056 steps=  450 RMS= 0.89263E-03 Markov E=    -405.8183143     t=   252901.9
Qu      64279 E=     -405.7330802960 steps=  516 RMS= 0.91962E-03 Markov E=    -405.8183143     t=   252903.7
Qu      64280 E=     -400.8713664958 steps=  471 RMS= 0.71009E-03 Markov E=    -405.7330803     t=   252905.3
Qu      64281 E=     -398.4407947803 steps=  441 RMS= 0.77072E-03 Markov E=    -405.7330803     t=   252906.7
Qu      64282 E=     -393.5067910999 steps=  810 RMS= 0.96143E-03 Markov E=    -405.7330803     t=   252910.2
Qu      64283 E=     -398.4407558237 steps=  347 RMS= 0.97344E-03 Markov E=    -405.7330803     t=   252911.1
Qu      64284 E=     -400.6689740044 steps=  515 RMS= 0.95696E-03 Markov E=    -405.7330803     t=   252912.9
Qu      64285 E=     -390.0503795275 steps=  747 RMS= 0.97907E-03 Markov E=    -405.7330803     t=   252916.0
Qu      64286 E=     -405.8183475991 steps=  505 RMS= 0.80538E-03 Markov E=    -405.7330803     t=   252917.8
Qu      64287 E=     -388.6812903836 steps=  787 RMS= 0.87192E-03 Markov E=    -405.8183476     t=   252921.1
Qu      64288 E=     -405.7330872610 steps=  492 RMS= 0.89799E-03 Markov E=    -405.8183476     t=   252922.7
Qu      64289 E=     -391.5231465892 steps=  820 RMS= 0.80033E-03 Markov E=    -405.7330873     t=   252926.1
Qu      64290 E=     -405.7330570464 steps=  375 RMS= 0.99934E-03 Markov E=    -405.7330873     t=   252927.2
Qu      64291 E=     -400.8713447240 steps=  581 RMS= 0.93785E-03 Markov E=    -405.7330570     t=   252929.4
Qu      64292 E=     2965.7004310007 steps=  455 RMS= 0.71125E-03 Markov E=    -405.7330570     t=   252930.9
Qu      64293 E=     -392.9639757156 steps=  939 RMS= 0.90679E-03 Markov E=    -405.7330570     t=   252935.0
Qu      64294 E=     -388.3276679980 steps=  684 RMS= 0.83338E-03 Markov E=    -405.7330570     t=   252937.7
Qu      64295 E=     -400.3198170021 steps=  894 RMS= 0.84462E-03 Markov E=    -405.7330570     t=   252941.5
WARNING - Quench   64296  did not converge
Qu      64296 E=   971907.0862955702 steps=10000 RMS= 0.77517E-01 Markov E=    -405.7330570     t=   252996.7
Qu      64297 E=     -387.9476936844 steps=  754 RMS= 0.82151E-03 Markov E=    -405.7330570     t=   252999.8
Qu      64298 E=     -390.6972018146 steps=  618 RMS= 0.94755E-03 Markov E=    -405.7330570     t=   253002.1
Qu      64299 E=     -393.5771148934 steps=  704 RMS= 0.94911E-03 Markov E=    -405.7330570     t=   253005.0
Qu      64300 E=     -405.7330701727 steps=  448 RMS= 0.96682E-03 Markov E=    -405.7330570     t=   253006.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      64301 E=     -405.7330917498 steps=  325 RMS= 0.97114E-03 Markov E=    -405.7330702     t=   253007.4
Qu      64302 E=     -398.4408105663 steps=  510 RMS= 0.80177E-03 Markov E=    -405.7330917     t=   253009.2
Qu      64303 E=     -391.2562319543 steps=  467 RMS= 0.94832E-03 Markov E=    -405.7330917     t=   253010.7
Qu      64304 E=     -398.4408085895 steps=  414 RMS= 0.97289E-03 Markov E=    -405.7330917     t=   253012.0
Qu      64305 E=     -405.8183344414 steps=  424 RMS= 0.84180E-03 Markov E=    -405.7330917     t=   253013.3
Qu      64306 E=     -405.8183387046 steps=  441 RMS= 0.98466E-03 Markov E=    -405.8183344     t=   253014.7
Qu      64307 E=     -405.7330778838 steps=  339 RMS= 0.69902E-03 Markov E=    -405.8183387     t=   253015.7
Qu      64308 E=     -385.6579159046 steps=  885 RMS= 0.94432E-03 Markov E=    -405.7330779     t=   253019.5
Qu      64309 E=     -389.2127638112 steps=  807 RMS= 0.95763E-03 Markov E=    -405.7330779     t=   253022.9
Qu      64310 E=     -398.4407970724 steps=  402 RMS= 0.92956E-03 Markov E=    -405.7330779     t=   253024.1
Qu      64311 E=     -394.3080410576 steps=  450 RMS= 0.95200E-03 Markov E=    -405.7330779     t=   253025.6
Qu      64312 E=     -405.6483460022 steps=  493 RMS= 0.96527E-03 Markov E=    -405.7330779     t=   253027.3
Qu      64313 E=     -405.6483473162 steps=  492 RMS= 0.92328E-03 Markov E=    -405.6483460     t=   253029.0
Qu      64314 E=     -405.6483485303 steps=  480 RMS= 0.99024E-03 Markov E=    -405.6483473     t=   253030.6
Qu      64315 E=     -405.6483340081 steps=  413 RMS= 0.96440E-03 Markov E=    -405.6483485     t=   253031.9
Qu      64316 E=     -405.6483586810 steps=  415 RMS= 0.92613E-03 Markov E=    -405.6483340     t=   253033.2
Qu      64317 E=     -405.6143575178 steps=  568 RMS= 0.98761E-03 Markov E=    -405.6483587     t=   253035.3
Qu      64318 E=     -405.6142239909 steps=  336 RMS= 0.97128E-03 Markov E=    -405.6143575     t=   253036.2
Qu      64319 E=     -394.9376548294 steps=  383 RMS= 0.95440E-03 Markov E=    -405.6142240     t=   253037.4
Qu      64320 E=     -405.6148118023 steps=  619 RMS= 0.84773E-03 Markov E=    -405.6142240     t=   253039.7
Qu      64321 E=     -409.5888715799 steps=  419 RMS= 0.92734E-03 Markov E=    -405.6148118     t=   253041.1
Qu      64322 E=     -405.6144013740 steps=  644 RMS= 0.59696E-03 Markov E=    -409.5888716     t=   253043.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64323  did not converge
Qu      64323 E=   407361.0830314570 steps= 4117 RMS= 0.22825E-02 Markov E=    -409.5888716     t=   253066.5
Qu      64324 E=     -395.3498017275 steps=  450 RMS= 0.98158E-03 Markov E=    -409.5888716     t=   253068.0
Qu      64325 E=     -397.9774237616 steps=  522 RMS= 0.84113E-03 Markov E=    -409.5888716     t=   253069.8
Qu      64326 E=     -409.5888764886 steps=  391 RMS= 0.94386E-03 Markov E=    -409.5888716     t=   253071.0
Qu      64327 E=     -409.5888480023 steps=  316 RMS= 0.87027E-03 Markov E=    -409.5888765     t=   253071.9
Qu      64328 E=     -393.6244287693 steps=  894 RMS= 0.85215E-03 Markov E=    -409.5888480     t=   253075.7
Qu      64329 E=     -405.6144020217 steps=  439 RMS= 0.69861E-03 Markov E=    -409.5888480     t=   253077.1
Qu      64330 E=     -405.6144026412 steps=  442 RMS= 0.71788E-03 Markov E=    -409.5888480     t=   253078.5
Qu      64331 E=     -401.4226071642 steps=  467 RMS= 0.73580E-03 Markov E=    -409.5888480     t=   253080.1
Qu      64332 E=     -394.0677290130 steps=  447 RMS= 0.90231E-03 Markov E=    -409.5888480     t=   253081.5
Qu      64333 E=     -409.5888447758 steps=  330 RMS= 0.96479E-03 Markov E=    -409.5888480     t=   253082.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64334  did not converge
Qu      64334 E=   163662.6151577472 steps=  469 RMS=  70.243     Markov E=    -409.5888448     t=   253085.0
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      64335 E=     -405.6144131769 steps=  464 RMS= 0.93130E-03 Markov E=    -409.5888448     t=   253086.5
Qu      64336 E=     -401.2768529973 steps=  480 RMS= 0.93960E-03 Markov E=    -409.5888448     t=   253088.1
Qu      64337 E=     -406.6455519622 steps=  738 RMS= 0.79566E-03 Markov E=    -409.5888448     t=   253091.2
Qu      64338 E=     -405.6144172810 steps=  449 RMS= 0.90436E-03 Markov E=    -409.5888448     t=   253092.6
Qu      64339 E=     -398.3746393540 steps=  428 RMS= 0.74156E-03 Markov E=    -409.5888448     t=   253094.0
Qu      64340 E=     -410.1900112574 steps=  398 RMS= 0.85907E-03 Markov E=    -409.5888448     t=   253095.2
Qu      64341 E=     -410.1899919935 steps=  386 RMS= 0.99204E-03 Markov E=    -410.1900113     t=   253096.4
Qu      64342 E=     -399.6841306375 steps=  471 RMS= 0.93397E-03 Markov E=    -410.1899920     t=   253097.9
Qu      64343 E=     -400.1744492917 steps=  504 RMS= 0.93285E-03 Markov E=    -410.1899920     t=   253099.7
Qu      64344 E=     -392.2637743443 steps=  904 RMS= 0.83353E-03 Markov E=    -410.1899920     t=   253103.6
Qu      64345 E=     -392.7744457301 steps=  474 RMS= 0.95060E-03 Markov E=    -410.1899920     t=   253105.2
Qu      64346 E=     -410.1899927639 steps=  295 RMS= 0.94185E-03 Markov E=    -410.1899920     t=   253106.0
Qu      64347 E=     -400.1783651076 steps=  614 RMS= 0.80541E-03 Markov E=    -410.1899928     t=   253108.3
Qu      64348 E=     -410.1899990282 steps=  361 RMS= 0.93909E-03 Markov E=    -410.1899928     t=   253109.4
Qu      64349 E=     -405.2715178782 steps=  502 RMS= 0.98303E-03 Markov E=    -410.1899990     t=   253111.1
Qu      64350 E=     -410.1900258557 steps=  407 RMS= 0.94144E-03 Markov E=    -410.1899990     t=   253112.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      64351 E=     -404.9954188062 steps=  660 RMS= 0.80613E-03 Markov E=    -410.1900259     t=   253114.9
Qu      64352 E=     -391.7138862561 steps=  639 RMS= 0.72131E-03 Markov E=    -410.1900259     t=   253117.4
Qu      64353 E=     -356.8288580802 steps=  731 RMS= 0.99273E-03 Markov E=    -410.1900259     t=   253120.3
Qu      64354 E=     -402.8551407095 steps=  489 RMS= 0.91839E-03 Markov E=    -410.1900259     t=   253121.9
Qu      64355 E=     -410.1899800788 steps=  287 RMS= 0.96401E-03 Markov E=    -410.1900259     t=   253122.7
Qu      64356 E=     -393.8031189836 steps=  482 RMS= 0.93030E-03 Markov E=    -410.1899801     t=   253124.3
Qu      64357 E=     -390.3058169352 steps=  674 RMS= 0.56658E-03 Markov E=    -410.1899801     t=   253126.9
Qu      64358 E=     -390.7552747922 steps=  911 RMS= 0.86693E-03 Markov E=    -410.1899801     t=   253130.8
Qu      64359 E=     -410.1900227621 steps=  651 RMS= 0.97156E-03 Markov E=    -410.1899801     t=   253133.4
Qu      64360 E=     -384.3049069787 steps=  798 RMS= 0.83657E-03 Markov E=    -410.1900228     t=   253136.6
Qu      64361 E=     -410.1899582534 steps=  343 RMS= 0.94002E-03 Markov E=    -410.1900228     t=   253137.6
Qu      64362 E=     -409.5888847182 steps=  427 RMS= 0.91018E-03 Markov E=    -410.1899583     t=   253138.9
Qu      64363 E=     -409.5888584196 steps=  374 RMS= 0.86656E-03 Markov E=    -409.5888847     t=   253140.1
Qu      64364 E=     -405.6144075807 steps=  475 RMS= 0.77133E-03 Markov E=    -409.5888584     t=   253141.6
Qu      64365 E=     -405.6143977326 steps=  376 RMS= 0.79683E-03 Markov E=    -409.5888584     t=   253142.7
Qu      64366 E=     -409.5888467149 steps=  308 RMS= 0.98214E-03 Markov E=    -409.5888584     t=   253143.6
Qu      64367 E=     -400.5833770874 steps=  421 RMS= 0.75586E-03 Markov E=    -409.5888467     t=   253144.9
Qu      64368 E=     -405.6144139882 steps=  523 RMS= 0.69358E-03 Markov E=    -409.5888467     t=   253146.8
Qu      64369 E=     -405.6143973605 steps=  448 RMS= 0.91256E-03 Markov E=    -409.5888467     t=   253148.2
Qu      64370 E=     -405.6168945874 steps=  767 RMS= 0.98978E-03 Markov E=    -409.5888467     t=   253151.3
Qu      64371 E=     -405.6143578573 steps=  688 RMS= 0.94081E-03 Markov E=    -409.5888467     t=   253154.1
Qu      64372 E=     -409.5888855184 steps=  483 RMS= 0.98742E-03 Markov E=    -405.6143579     t=   253155.7
Qu      64373 E=     -405.6144134146 steps=  426 RMS= 0.88485E-03 Markov E=    -409.5888855     t=   253157.0
Qu      64374 E=     -405.6143690972 steps=  675 RMS= 0.86910E-03 Markov E=    -409.5888855     t=   253159.7
Qu      64375 E=     -405.6143835815 steps=  397 RMS= 0.78846E-03 Markov E=    -409.5888855     t=   253160.9
Qu      64376 E=     -390.3813190808 steps=  458 RMS= 0.96992E-03 Markov E=    -409.5888855     t=   253162.4
Qu      64377 E=     -406.6455928220 steps=  578 RMS= 0.93413E-03 Markov E=    -409.5888855     t=   253164.4
Qu      64378 E=     -405.6143859806 steps=  481 RMS= 0.97797E-03 Markov E=    -409.5888855     t=   253166.1
Qu      64379 E=     -409.5888776428 steps=  344 RMS= 0.97189E-03 Markov E=    -409.5888855     t=   253167.0
Qu      64380 E=     -396.4036263412 steps=  495 RMS= 0.89332E-03 Markov E=    -409.5888776     t=   253168.7
Qu      64381 E=     -405.6144018997 steps=  451 RMS= 0.86082E-03 Markov E=    -409.5888776     t=   253170.2
Qu      64382 E=     -397.9773994192 steps=  492 RMS= 0.73926E-03 Markov E=    -409.5888776     t=   253171.8
Qu      64383 E=     -409.5889772669 steps=  480 RMS= 0.91757E-03 Markov E=    -409.5888776     t=   253173.4
Qu      64384 E=     -395.0610761258 steps=  588 RMS= 0.99140E-03 Markov E=    -409.5889773     t=   253175.6
Qu      64385 E=     -406.5171214260 steps=  799 RMS= 0.81071E-03 Markov E=    -409.5889773     t=   253178.9
Qu      64386 E=     -407.9924339450 steps=  355 RMS= 0.96379E-03 Markov E=    -409.5889773     t=   253179.9
Qu      64387 E=     -399.0889228077 steps=  394 RMS= 0.97293E-03 Markov E=    -407.9924339     t=   253181.1
Qu      64388 E=     -392.4395194654 steps=  622 RMS= 0.99744E-03 Markov E=    -407.9924339     t=   253183.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64389  did not converge
Qu      64389 E=     -391.6422714980 steps=  985 RMS= 0.14125     Markov E=    -407.9924339     t=   253188.0
Qu      64390 E=     -393.0647242139 steps=  577 RMS= 0.88356E-03 Markov E=    -407.9924339     t=   253190.1
Qu      64391 E=     -407.9924434170 steps=  420 RMS= 0.94643E-03 Markov E=    -407.9924339     t=   253191.4
Qu      64392 E=     -399.8874926019 steps=  613 RMS= 0.93138E-03 Markov E=    -407.9924434     t=   253193.7
Qu      64393 E=     -403.7216868874 steps=  468 RMS= 0.98742E-03 Markov E=    -407.9924434     t=   253195.3
Qu      64394 E=     -399.8873416017 steps= 1076 RMS= 0.67636E-03 Markov E=    -407.9924434     t=   253200.0
Qu      64395 E=     -407.9924643361 steps=  363 RMS= 0.93969E-03 Markov E=    -407.9924434     t=   253201.0
Qu      64396 E=     -407.1868324582 steps=  390 RMS= 0.98335E-03 Markov E=    -407.9924643     t=   253202.2
Qu      64397 E=     -407.1868360829 steps=  368 RMS= 0.69051E-03 Markov E=    -407.1868325     t=   253203.3
Qu      64398 E=     -407.1868464870 steps=  398 RMS= 0.86065E-03 Markov E=    -407.1868361     t=   253204.5
Qu      64399 E=     -407.1868407163 steps=  329 RMS= 0.88779E-03 Markov E=    -407.1868465     t=   253205.4
Qu      64400 E=     -403.8416405799 steps=  469 RMS= 0.93761E-03 Markov E=    -407.1868407     t=   253207.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      64401 E=     -387.6883733244 steps=  571 RMS= 0.83321E-03 Markov E=    -407.1868407     t=   253209.2
Qu      64402 E=     -403.8416510630 steps=  563 RMS= 0.83123E-03 Markov E=    -407.1868407     t=   253211.2
Qu      64403 E=     -403.7216806325 steps=  457 RMS= 0.58220E-03 Markov E=    -407.1868407     t=   253212.7
Qu      64404 E=     -407.1867888499 steps=  265 RMS= 0.95655E-03 Markov E=    -407.1868407     t=   253213.4
Qu      64405 E=     -381.1011873855 steps=  791 RMS= 0.71129E-03 Markov E=    -407.1867888     t=   253216.7
Qu      64406 E=     -391.3581872242 steps=  734 RMS= 0.67864E-03 Markov E=    -407.1867888     t=   253219.7
Qu      64407 E=     -399.8873477389 steps=  508 RMS= 0.90523E-03 Markov E=    -407.1867888     t=   253221.5
Qu      64408 E=     -398.9830736057 steps=  678 RMS= 0.82227E-03 Markov E=    -407.1867888     t=   253224.1
Qu      64409 E=     -393.0648651724 steps=  545 RMS= 0.98445E-03 Markov E=    -407.1867888     t=   253226.1
Qu      64410 E=     -403.8416606119 steps=  494 RMS= 0.83721E-03 Markov E=    -407.1867888     t=   253227.8
WARNING - Quench   64411  did not converge
Qu      64411 E=   971038.5795357090 steps=10000 RMS= 0.33377E-01 Markov E=    -403.8416606     t=   253283.3
Qu      64412 E=     -399.8467002729 steps=  502 RMS= 0.96905E-03 Markov E=    -403.8416606     t=   253285.1
Qu      64413 E=     -399.8559560133 steps=  679 RMS= 0.93401E-03 Markov E=    -403.8416606     t=   253287.7
Qu      64414 E=     -403.8415972632 steps=  364 RMS= 0.87921E-03 Markov E=    -403.8416606     t=   253288.8
Qu      64415 E=     -400.9219771097 steps=  709 RMS= 0.67217E-03 Markov E=    -403.8415973     t=   253291.7
Qu      64416 E=     -388.9799476446 steps=  542 RMS= 0.99270E-03 Markov E=    -403.8415973     t=   253293.6
Qu      64417 E=     -403.8416243038 steps=  712 RMS= 0.81563E-03 Markov E=    -403.8415973     t=   253296.5
Qu      64418 E=     -396.9742043212 steps=  437 RMS= 0.85590E-03 Markov E=    -403.8416243     t=   253297.9
Qu      64419 E=     -399.9706087060 steps=  564 RMS= 0.77481E-03 Markov E=    -403.8416243     t=   253300.0
Qu      64420 E=     -399.8466921005 steps=  482 RMS= 0.80888E-03 Markov E=    -403.8416243     t=   253301.7
Qu      64421 E=     -393.8974277417 steps=  592 RMS= 0.95134E-03 Markov E=    -403.8416243     t=   253303.9
Qu      64422 E=     -403.8416145922 steps=  412 RMS= 0.87215E-03 Markov E=    -403.8416243     t=   253305.2
Qu      64423 E=     -403.8416536846 steps=  343 RMS= 0.79447E-03 Markov E=    -403.8416146     t=   253306.2
Qu      64424 E=     -395.1830395437 steps=  394 RMS= 0.96613E-03 Markov E=    -403.8416537     t=   253307.4
Qu      64425 E=     -403.8416484744 steps=  419 RMS= 0.87853E-03 Markov E=    -403.8416537     t=   253308.7
Qu      64426 E=     -399.8464763002 steps=  369 RMS= 0.98016E-03 Markov E=    -403.8416485     t=   253309.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64427  did not converge
Qu      64427 E=   557871.6755218422 steps= 5181 RMS= 0.26295E-01 Markov E=    -403.8416485     t=   253338.1
Qu      64428 E=     -400.0641601488 steps=  535 RMS= 0.90180E-03 Markov E=    -403.8416485     t=   253340.1
Qu      64429 E=     -407.1868281643 steps=  386 RMS= 0.82319E-03 Markov E=    -403.8416485     t=   253341.2
Qu      64430 E=     -407.1867687302 steps=  336 RMS= 0.93710E-03 Markov E=    -407.1868282     t=   253342.2
Qu      64431 E=     -397.7765406642 steps=  541 RMS= 0.97827E-03 Markov E=    -407.1867687     t=   253344.1
Qu      64432 E=     -389.0133040598 steps=  711 RMS= 0.85868E-03 Markov E=    -407.1867687     t=   253347.1
Qu      64433 E=     -407.1868389195 steps=  343 RMS= 0.93680E-03 Markov E=    -407.1867687     t=   253348.0
Qu      64434 E=     -391.8961060486 steps=  785 RMS= 0.75546E-03 Markov E=    -407.1868389     t=   253351.2
Qu      64435 E=     -403.8416633796 steps=  484 RMS= 0.86232E-03 Markov E=    -407.1868389     t=   253352.8
Qu      64436 E=     -393.6508426027 steps=  406 RMS= 0.90153E-03 Markov E=    -407.1868389     t=   253354.1
Qu      64437 E=     -397.7765227520 steps=  394 RMS= 0.89723E-03 Markov E=    -407.1868389     t=   253355.3
Qu      64438 E=     -399.8466839766 steps=  515 RMS= 0.93032E-03 Markov E=    -407.1868389     t=   253357.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64439  did not converge
Qu      64439 E=   550041.7148523894 steps= 9292 RMS= 0.89169E-02 Markov E=    -407.1868389     t=   253406.5
Qu      64440 E=     -397.9132080166 steps=  682 RMS= 0.95253E-03 Markov E=    -407.1868389     t=   253409.2
WARNING - Quench   64441  did not converge
Qu      64441 E=  2878745.2719358420 steps=10000 RMS=  11.482     Markov E=    -407.1868389     t=   253463.7
Qu      64442 E=     -397.4268002577 steps=  587 RMS= 0.92020E-03 Markov E=    -407.1868389     t=   253465.8
Qu      64443 E=     -403.8416356959 steps=  394 RMS= 0.95773E-03 Markov E=    -407.1868389     t=   253467.0
Qu      64444 E=     -407.1868084212 steps=  316 RMS= 0.98679E-03 Markov E=    -407.1868389     t=   253467.9
Qu      64445 E=     -399.8527813616 steps=  608 RMS= 0.88064E-03 Markov E=    -407.1868084     t=   253470.2
Qu      64446 E=     -395.5919840762 steps=  565 RMS= 0.81322E-03 Markov E=    -407.1868084     t=   253472.2
Qu      64447 E=     -399.8466880352 steps=  682 RMS= 0.71610E-03 Markov E=    -407.1868084     t=   253474.9
Qu      64448 E=     -397.9613522247 steps=  640 RMS= 0.88075E-03 Markov E=    -407.1868084     t=   253477.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64449  did not converge
Qu      64449 E=     -402.8948250336 steps=  982 RMS= 0.33154E-01 Markov E=    -407.1868084     t=   253481.8
Qu      64450 E=     -391.1042278936 steps=  582 RMS= 0.91953E-03 Markov E=    -407.1868084     t=   253483.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      64451 E=     -407.1868084221 steps=  332 RMS= 0.98785E-03 Markov E=    -407.1868084     t=   253484.8
Qu      64452 E=   147606.8494696925 steps= 5463 RMS= 0.57418E-03 Markov E=    -407.1868084     t=   253514.3
Qu      64453 E=     -387.9173398464 steps=  878 RMS= 0.87875E-03 Markov E=    -407.1868084     t=   253518.0
Qu      64454 E=     -407.1868440927 steps=  363 RMS= 0.83852E-03 Markov E=    -407.1868084     t=   253519.1
Qu      64455 E=     -399.8466706188 steps=  496 RMS= 0.94916E-03 Markov E=    -407.1868441     t=   253520.8
Qu      64456 E=     -407.1868389358 steps=  395 RMS= 0.95359E-03 Markov E=    -407.1868441     t=   253522.0
Qu      64457 E=     -407.1868243679 steps=  416 RMS= 0.88893E-03 Markov E=    -407.1868389     t=   253523.2
Qu      64458 E=     -399.7829764647 steps=  943 RMS= 0.95263E-03 Markov E=    -407.1868244     t=   253527.3
Qu      64459 E=     -405.6143880270 steps=  655 RMS= 0.89133E-03 Markov E=    -407.1868244     t=   253529.9
Qu      64460 E=     -407.1868142373 steps=  314 RMS= 0.86212E-03 Markov E=    -407.1868244     t=   253530.7
Qu      64461 E=     -403.8416563428 steps=  551 RMS= 0.77421E-03 Markov E=    -407.1868142     t=   253532.8
Qu      64462 E=     -399.8813184480 steps=  758 RMS= 0.73033E-03 Markov E=    -407.1868142     t=   253535.8
Qu      64463 E=     -394.8821491453 steps=  902 RMS= 0.75496E-03 Markov E=    -407.1868142     t=   253539.7
Qu      64464 E=     -407.1868187199 steps=  336 RMS= 0.94918E-03 Markov E=    -407.1868142     t=   253540.7
Qu      64465 E=     -394.5327606230 steps=  873 RMS= 0.82072E-03 Markov E=    -407.1868187     t=   253544.3
Qu      64466 E=     -403.8416340675 steps=  408 RMS= 0.90549E-03 Markov E=    -407.1868187     t=   253545.6
Qu      64467 E=     -399.1225524141 steps=  434 RMS= 0.83252E-03 Markov E=    -407.1868187     t=   253547.0
Qu      64468 E=     -402.7893249216 steps=  865 RMS= 0.87623E-03 Markov E=    -407.1868187     t=   253550.6
Qu      64469 E=     -406.4297187107 steps=  744 RMS= 0.85649E-03 Markov E=    -407.1868187     t=   253553.7
Qu      64470 E=     3326.0335061985 steps=  795 RMS= 0.67818E-03 Markov E=    -406.4297187     t=   253557.0
Qu      64471 E=     -402.2349310948 steps=  499 RMS= 0.90017E-03 Markov E=    -406.4297187     t=   253558.7
Qu      64472 E=     -402.2349175870 steps=  462 RMS= 0.87016E-03 Markov E=    -406.4297187     t=   253560.2
Qu      64473 E=     -403.3903317606 steps=  500 RMS= 0.84511E-03 Markov E=    -406.4297187     t=   253562.0
Qu      64474 E=     -403.3902899548 steps=  383 RMS= 0.92600E-03 Markov E=    -403.3903318     t=   253563.1
Qu      64475 E=     -396.8427852564 steps=  379 RMS= 0.99237E-03 Markov E=    -403.3902900     t=   253564.2
Qu      64476 E=     -395.7898134547 steps=  890 RMS= 0.81112E-03 Markov E=    -403.3902900     t=   253568.1
WARNING - Quench   64477  did not converge
Qu      64477 E=  2878745.4983190230 steps=10000 RMS= 0.78180     Markov E=    -403.3902900     t=   253622.6
Qu      64478 E=     -403.3903196315 steps=  441 RMS= 0.85386E-03 Markov E=    -403.3902900     t=   253624.0
Qu      64479 E=     -395.2743874865 steps=  501 RMS= 0.87587E-03 Markov E=    -403.3903196     t=   253625.7
Qu      64480 E=     -409.8429196861 steps=  838 RMS= 0.89779E-03 Markov E=    -403.3903196     t=   253629.3
Qu      64481 E=     -397.8925850146 steps=  436 RMS= 0.83392E-03 Markov E=    -409.8429197     t=   253630.7
Qu      64482 E=     -409.8429308741 steps=  417 RMS= 0.94152E-03 Markov E=    -409.8429197     t=   253632.0
Qu      64483 E=     -399.0488007347 steps=  555 RMS= 0.90382E-03 Markov E=    -409.8429309     t=   253634.0
Qu      64484 E=     -407.0916708587 steps=  594 RMS= 0.72087E-03 Markov E=    -409.8429309     t=   253636.3
Qu      64485 E=     -390.8580807606 steps=  488 RMS= 0.96424E-03 Markov E=    -409.8429309     t=   253637.9
Qu      64486 E=     -409.8429157344 steps=  425 RMS= 0.88008E-03 Markov E=    -409.8429309     t=   253639.3
Qu      64487 E=     -386.8524960233 steps=  648 RMS= 0.97258E-03 Markov E=    -409.8429157     t=   253641.8
Qu      64488 E=     -385.3472393230 steps=  768 RMS= 0.83171E-03 Markov E=    -409.8429157     t=   253645.0
Qu      64489 E=     -389.8123268050 steps=  462 RMS= 0.93159E-03 Markov E=    -409.8429157     t=   253646.5
Qu      64490 E=     2917.4469059603 steps=  852 RMS= 0.97920E-03 Markov E=    -409.8429157     t=   253650.0
Qu      64491 E=     -409.8429040738 steps=  438 RMS= 0.99307E-03 Markov E=    -409.8429157     t=   253651.4
Qu      64492 E=     -405.0075772923 steps=  379 RMS= 0.87136E-03 Markov E=    -409.8429041     t=   253652.6
Qu      64493 E=     -397.8926048050 steps=  397 RMS= 0.77792E-03 Markov E=    -409.8429041     t=   253653.8
Qu      64494 E=     -400.0492615802 steps=  483 RMS= 0.90217E-03 Markov E=    -409.8429041     t=   253655.4
Qu      64495 E=     -409.8429236571 steps=  415 RMS= 0.95607E-03 Markov E=    -409.8429041     t=   253656.7
Qu      64496 E=     -401.9432254760 steps=  482 RMS= 0.97803E-03 Markov E=    -409.8429237     t=   253658.3
Qu      64497 E=     -409.8429071798 steps=  308 RMS= 0.91699E-03 Markov E=    -409.8429237     t=   253659.1
Qu      64498 E=     -405.0075975307 steps=  397 RMS= 0.93738E-03 Markov E=    -409.8429072     t=   253660.3
Qu      64499 E=     -409.8634708718 steps=  699 RMS= 0.82291E-03 Markov E=    -409.8429072     t=   253663.1
Qu      64500 E=     -409.8429200003 steps=  429 RMS= 0.89420E-03 Markov E=    -409.8634709     t=   253664.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      64501 E=     -390.2716559455 steps=  751 RMS= 0.92605E-03 Markov E=    -409.8429200     t=   253667.6
Qu      64502 E=     -402.5917765992 steps=  636 RMS= 0.90397E-03 Markov E=    -409.8429200     t=   253670.1
Qu      64503 E=     -409.8429455123 steps=  770 RMS= 0.89146E-03 Markov E=    -409.8429200     t=   253673.3
Qu      64504 E=     2972.6866180860 steps=  939 RMS= 0.87948E-03 Markov E=    -409.8429455     t=   253677.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64505  did not converge
Qu      64505 E=   407362.2839688448 steps= 7292 RMS= 0.49090E-02 Markov E=    -409.8429455     t=   253717.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64506  did not converge
Qu      64506 E=   557933.6341014414 steps= 9549 RMS= 0.30680E-02 Markov E=    -409.8429455     t=   253769.5
Qu      64507 E=     -409.8428907670 steps=  318 RMS= 0.84804E-03 Markov E=    -409.8429455     t=   253770.4
Qu      64508 E=     -399.0653752965 steps=  544 RMS= 0.88199E-03 Markov E=    -409.8428908     t=   253772.3
Qu      64509 E=     -405.0136284758 steps=  480 RMS= 0.98100E-03 Markov E=    -409.8428908     t=   253773.9
Qu      64510 E=     -405.2813233755 steps=  587 RMS= 0.97731E-03 Markov E=    -409.8428908     t=   253776.1
Qu      64511 E=     -409.8429466819 steps=  686 RMS= 0.72801E-03 Markov E=    -409.8428908     t=   253778.8
Qu      64512 E=     -409.8429301467 steps=  503 RMS= 0.86518E-03 Markov E=    -409.8429467     t=   253780.5
Qu      64513 E=     -394.0143277023 steps=  664 RMS= 0.93176E-03 Markov E=    -409.8429301     t=   253783.2
Qu      64514 E=     -409.8428975532 steps=  384 RMS= 0.86008E-03 Markov E=    -409.8429301     t=   253784.4
Qu      64515 E=     -406.4297101513 steps=  354 RMS= 0.97527E-03 Markov E=    -409.8428976     t=   253785.4
Qu      64516 E=     -402.4980857976 steps=  729 RMS= 0.88652E-03 Markov E=    -406.4297102     t=   253788.3
Qu      64517 E=     -402.2348967347 steps=  696 RMS= 0.98478E-03 Markov E=    -406.4297102     t=   253791.1
Qu      64518 E=     -401.7048349024 steps=  447 RMS= 0.95276E-03 Markov E=    -402.2348967     t=   253792.6
Qu      64519 E=     -401.7048287471 steps=  398 RMS= 0.74730E-03 Markov E=    -401.7048349     t=   253793.8
Qu      64520 E=     -401.7048285400 steps=  454 RMS= 0.94722E-03 Markov E=    -401.7048287     t=   253795.3
Qu      64521 E=     -400.8093448110 steps=  478 RMS= 0.80266E-03 Markov E=    -401.7048285     t=   253796.9
Qu      64522 E=     -400.8092091523 steps=  620 RMS= 0.87983E-03 Markov E=    -400.8093448     t=   253799.3
Qu      64523 E=     -396.2789654837 steps=  772 RMS= 0.98257E-03 Markov E=    -400.8092092     t=   253802.5
Qu      64524 E=     -409.8429215152 steps=  778 RMS= 0.81647E-03 Markov E=    -400.8092092     t=   253805.8
Qu      64525 E=     -399.2292093602 steps=  381 RMS= 0.91396E-03 Markov E=    -409.8429215     t=   253806.9
Qu      64526 E=     -403.3903025537 steps=  349 RMS= 0.82976E-03 Markov E=    -409.8429215     t=   253807.9
Qu      64527 E=     -401.2290377829 steps=  881 RMS= 0.88467E-03 Markov E=    -409.8429215     t=   253811.5
Qu      64528 E=     -405.0076064841 steps=  532 RMS= 0.97483E-03 Markov E=    -409.8429215     t=   253813.4
Qu      64529 E=     -405.2715278254 steps=  479 RMS= 0.93399E-03 Markov E=    -409.8429215     t=   253815.0
Qu      64530 E=     -398.1547671887 steps=  564 RMS= 0.94053E-03 Markov E=    -409.8429215     t=   253817.0
Qu      64531 E=     -388.8462309868 steps=  730 RMS= 0.92376E-03 Markov E=    -409.8429215     t=   253820.0
Qu      64532 E=     -378.8500568147 steps=  792 RMS= 0.99732E-03 Markov E=    -409.8429215     t=   253823.3
Qu      64533 E=     -391.5789459112 steps=  878 RMS= 0.98880E-03 Markov E=    -409.8429215     t=   253827.0
Qu      64534 E=     -384.9783826491 steps=  678 RMS= 0.79601E-03 Markov E=    -409.8429215     t=   253829.7
Qu      64535 E=     -405.0076151554 steps=  522 RMS= 0.83557E-03 Markov E=    -409.8429215     t=   253831.6
Qu      64536 E=     -409.8429146497 steps=  370 RMS= 0.85894E-03 Markov E=    -409.8429215     t=   253832.7
Qu      64537 E=     -397.2585850746 steps=  863 RMS= 0.97344E-03 Markov E=    -409.8429146     t=   253836.3
Qu      64538 E=     -405.0076012532 steps=  687 RMS= 0.99337E-03 Markov E=    -409.8429146     t=   253839.1
Qu      64539 E=     -409.8429063221 steps=  357 RMS= 0.95655E-03 Markov E=    -409.8429146     t=   253840.1
Qu      64540 E=     -405.0076127589 steps=  500 RMS= 0.89255E-03 Markov E=    -409.8429063     t=   253841.8
Qu      64541 E=     -405.0076247734 steps=  451 RMS= 0.68119E-03 Markov E=    -409.8429063     t=   253843.3
Qu      64542 E=     -396.1422436025 steps=  509 RMS= 0.85604E-03 Markov E=    -409.8429063     t=   253845.1
Qu      64543 E=     -409.8429213494 steps=  473 RMS= 0.94044E-03 Markov E=    -409.8429063     t=   253846.6
Qu      64544 E=     -409.8429299867 steps=  484 RMS= 0.74414E-03 Markov E=    -409.8429213     t=   253848.3
Qu      64545 E=     -391.6667126073 steps=  451 RMS= 0.81922E-03 Markov E=    -409.8429300     t=   253849.7
Qu      64546 E=     -409.8429205215 steps=  408 RMS= 0.94804E-03 Markov E=    -409.8429300     t=   253851.0
Qu      64547 E=     -387.8332837022 steps=  692 RMS= 0.95011E-03 Markov E=    -409.8429205     t=   253853.7
Qu      64548 E=     -405.0075937518 steps=  420 RMS= 0.88022E-03 Markov E=    -409.8429205     t=   253855.0
Qu      64549 E=     -409.8429016135 steps=  380 RMS= 0.99712E-03 Markov E=    -409.8429205     t=   253856.2
Qu      64550 E=     -409.8429118395 steps=  446 RMS= 0.90280E-03 Markov E=    -409.8429016     t=   253857.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      64551 E=     2989.2593405448 steps=  721 RMS= 0.90473E-03 Markov E=    -409.8429118     t=   253860.4
Qu      64552 E=     -393.9520299955 steps=  488 RMS= 0.94882E-03 Markov E=    -409.8429118     t=   253862.1
Qu      64553 E=     -383.3022449011 steps=  528 RMS= 0.96900E-03 Markov E=    -409.8429118     t=   253864.0
Qu      64554 E=     -405.0075979224 steps=  401 RMS= 0.94181E-03 Markov E=    -409.8429118     t=   253865.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64555  did not converge
Qu      64555 E=   942177.7988688188 steps= 8105 RMS= 0.28254E-01 Markov E=    -409.8429118     t=   253910.5
Qu      64556 E=     -409.8429033748 steps=  352 RMS= 0.92754E-03 Markov E=    -409.8429118     t=   253911.5
Qu      64557 E=     -386.0443588879 steps=  695 RMS= 0.84510E-03 Markov E=    -409.8429034     t=   253914.2
Qu      64558 E=     -399.7265484308 steps=  386 RMS= 0.94563E-03 Markov E=    -409.8429034     t=   253915.4
Qu      64559 E=     -390.3019071747 steps=  674 RMS= 0.84475E-03 Markov E=    -409.8429034     t=   253918.1
Qu      64560 E=     -409.8429535584 steps=  841 RMS= 0.69382E-03 Markov E=    -409.8429034     t=   253921.7
Qu      64561 E=     -394.9626631346 steps=  603 RMS= 0.96657E-03 Markov E=    -409.8429536     t=   253924.0
Qu      64562 E=     -405.0075757858 steps=  439 RMS= 0.95559E-03 Markov E=    -409.8429536     t=   253925.4
Qu      64563 E=     -386.8247539175 steps=  624 RMS= 0.91063E-03 Markov E=    -409.8429536     t=   253927.7
Qu      64564 E=     -405.0076005185 steps=  508 RMS= 0.99816E-03 Markov E=    -409.8429536     t=   253929.5
Qu      64565 E=     -405.2797410069 steps=  669 RMS= 0.81713E-03 Markov E=    -409.8429536     t=   253932.1
Qu      64566 E=     -409.8428995802 steps=  476 RMS= 0.80960E-03 Markov E=    -409.8429536     t=   253933.7
Qu      64567 E=     -399.7265150137 steps=  406 RMS= 0.93730E-03 Markov E=    -409.8428996     t=   253934.9
Qu      64568 E=     -374.4682798005 steps=  679 RMS= 0.86780E-03 Markov E=    -409.8428996     t=   253937.7
Qu      64569 E=     -402.5917915742 steps=  620 RMS= 0.86202E-03 Markov E=    -409.8428996     t=   253940.1
Qu      64570 E=     -404.7033243633 steps=  615 RMS= 0.71713E-03 Markov E=    -409.8428996     t=   253942.4
WARNING - Quench   64571  did not converge
Qu      64571 E=   966961.1888948192 steps=10000 RMS=  3.5414     Markov E=    -409.8428996     t=   253998.2
Qu      64572 E=     -409.8429298660 steps=  786 RMS= 0.88645E-03 Markov E=    -409.8428996     t=   254001.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64573  did not converge
Qu      64573 E=   550046.3939103547 steps= 7594 RMS= 0.43688E-02 Markov E=    -409.8429299     t=   254042.2
Qu      64574 E=     -399.8254906116 steps=  426 RMS= 0.98760E-03 Markov E=    -409.8429299     t=   254043.6
Qu      64575 E=     -397.3998046449 steps=  602 RMS= 0.86178E-03 Markov E=    -409.8429299     t=   254045.9
Qu      64576 E=     -389.7632951473 steps=  548 RMS= 0.92160E-03 Markov E=    -409.8429299     t=   254047.9
Qu      64577 E=     -376.5648089955 steps=  625 RMS= 0.92668E-03 Markov E=    -409.8429299     t=   254050.2
Qu      64578 E=     -405.0076147701 steps=  411 RMS= 0.82866E-03 Markov E=    -409.8429299     t=   254051.5
Qu      64579 E=     -405.0075679345 steps=  434 RMS= 0.91055E-03 Markov E=    -409.8429299     t=   254052.9
Qu      64580 E=     -409.8429224297 steps=  798 RMS= 0.97707E-03 Markov E=    -409.8429299     t=   254056.3
Qu      64581 E=     -400.1853382988 steps=  471 RMS= 0.98952E-03 Markov E=    -409.8429224     t=   254057.9
Qu      64582 E=     -400.0492587666 steps=  483 RMS= 0.90335E-03 Markov E=    -409.8429224     t=   254059.5
Qu      64583 E=     -409.8429218812 steps=  394 RMS= 0.91755E-03 Markov E=    -409.8429224     t=   254060.7
Qu      64584 E=     -409.8429066797 steps=  357 RMS= 0.87328E-03 Markov E=    -409.8429219     t=   254061.7
Qu      64585 E=     -386.8012817399 steps=  505 RMS= 0.97879E-03 Markov E=    -409.8429067     t=   254063.5
Qu      64586 E=     1573.3295517454 steps=  748 RMS= 0.77998E-03 Markov E=    -409.8429067     t=   254066.5
Qu      64587 E=     -399.7265434648 steps=  351 RMS= 0.99191E-03 Markov E=    -409.8429067     t=   254067.5
Qu      64588 E=     -405.0076069219 steps=  411 RMS= 0.93206E-03 Markov E=    -409.8429067     t=   254068.8
Qu      64589 E=     -409.8429529231 steps=  635 RMS= 0.89035E-03 Markov E=    -409.8429067     t=   254071.3
Qu      64590 E=     -405.2738949482 steps=  817 RMS= 0.88491E-03 Markov E=    -409.8429529     t=   254074.7
Qu      64591 E=     -409.7461656408 steps=  651 RMS= 0.96395E-03 Markov E=    -409.8429529     t=   254077.2
Qu      64592 E=     -396.6304588697 steps=  791 RMS= 0.80908E-03 Markov E=    -409.7461656     t=   254080.5
Qu      64593 E=     -378.1132306790 steps=  677 RMS= 0.91285E-03 Markov E=    -409.7461656     t=   254083.2
Qu      64594 E=     -402.6982789780 steps=  474 RMS= 0.82704E-03 Markov E=    -409.7461656     t=   254084.8
Qu      64595 E=     -409.8428922712 steps=  429 RMS= 0.99961E-03 Markov E=    -409.7461656     t=   254086.1
Qu      64596 E=     -399.7432555865 steps=  425 RMS= 0.97468E-03 Markov E=    -409.8428923     t=   254087.4
Qu      64597 E=     -375.7995116016 steps=  672 RMS= 0.93549E-03 Markov E=    -409.8428923     t=   254090.1
Qu      64598 E=     -409.8429048781 steps=  387 RMS= 0.94499E-03 Markov E=    -409.8428923     t=   254091.3
Qu      64599 E=     -396.2717088412 steps=  504 RMS= 0.97894E-03 Markov E=    -409.8429049     t=   254093.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64600  did not converge
Qu      64600 E=   557865.2539116498 steps= 4864 RMS= 0.16055E-01 Markov E=    -409.8429049     t=   254119.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      64601 E=     -395.5643108894 steps=  488 RMS= 0.86439E-03 Markov E=    -409.8429049     t=   254121.6
Qu      64602 E=     -405.0076204773 steps=  452 RMS= 0.96020E-03 Markov E=    -409.8429049     t=   254123.1
Qu      64603 E=     -406.7786905237 steps=  373 RMS= 0.97573E-03 Markov E=    -409.8429049     t=   254124.2
Qu      64604 E=     -398.1667348180 steps=  658 RMS= 0.91626E-03 Markov E=    -409.8429049     t=   254126.7
Qu      64605 E=     -398.1839267314 steps=  468 RMS= 0.78867E-03 Markov E=    -409.8429049     t=   254128.3
Qu      64606 E=     -405.0076005840 steps=  439 RMS= 0.94035E-03 Markov E=    -409.8429049     t=   254129.7
Qu      64607 E=     -409.8429225343 steps=  857 RMS= 0.94968E-03 Markov E=    -409.8429049     t=   254133.4
Qu      64608 E=     -410.1899955779 steps=  357 RMS= 0.91562E-03 Markov E=    -409.8429225     t=   254134.4
Qu      64609 E=     -409.8428762282 steps=  381 RMS= 0.98955E-03 Markov E=    -410.1899956     t=   254135.5
Qu      64610 E=     -409.8429240332 steps=  500 RMS= 0.57341E-03 Markov E=    -409.8428762     t=   254137.3
Qu      64611 E=     -405.0075862263 steps=  395 RMS= 0.92392E-03 Markov E=    -409.8429240     t=   254138.5
Qu      64612 E=     -393.3125741158 steps=  587 RMS= 0.77569E-03 Markov E=    -409.8429240     t=   254140.7
Qu      64613 E=     -385.3863692635 steps=  698 RMS= 0.81158E-03 Markov E=    -409.8429240     t=   254143.5
Qu      64614 E=     -390.6575592864 steps=  613 RMS= 0.76866E-03 Markov E=    -409.8429240     t=   254145.8
Qu      64615 E=     -409.8429030123 steps=  416 RMS= 0.97827E-03 Markov E=    -409.8429240     t=   254147.1
Qu      64616 E=     -405.7565984471 steps=  557 RMS= 0.96482E-03 Markov E=    -409.8429030     t=   254149.2
Qu      64617 E=     -379.4771577448 steps=  528 RMS= 0.99558E-03 Markov E=    -409.8429030     t=   254151.1
Qu      64618 E=     -403.9569321194 steps=  561 RMS= 0.98179E-03 Markov E=    -409.8429030     t=   254153.1
Qu      64619 E=     -400.0057803224 steps=  389 RMS= 0.89642E-03 Markov E=    -409.8429030     t=   254154.3
Qu      64620 E=     -385.4348633195 steps=  525 RMS= 0.88164E-03 Markov E=    -409.8429030     t=   254156.2
Qu      64621 E=     -398.0213250228 steps=  554 RMS= 0.94689E-03 Markov E=    -409.8429030     t=   254158.2
Qu      64622 E=     -405.0075861905 steps=  357 RMS= 0.99691E-03 Markov E=    -409.8429030     t=   254159.2
Qu      64623 E=     -370.8684717070 steps=  535 RMS= 0.92590E-03 Markov E=    -409.8429030     t=   254161.1
Qu      64624 E=     -409.8385095263 steps=  510 RMS= 0.95159E-03 Markov E=    -409.8429030     t=   254162.9
Qu      64625 E=     -405.0076003195 steps=  373 RMS= 0.96917E-03 Markov E=    -409.8385095     t=   254164.0
Qu      64626 E=     -409.8428910442 steps=  326 RMS= 0.94852E-03 Markov E=    -409.8385095     t=   254164.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64627  did not converge
Qu      64627 E=   418575.4268671464 steps= 4670 RMS= 0.14803E-01 Markov E=    -409.8428910     t=   254190.4
Qu      64628 E=     -409.8430318956 steps=  481 RMS= 0.85367E-03 Markov E=    -409.8428910     t=   254192.0
Qu      64629 E=     -409.8429073030 steps=  388 RMS= 0.77331E-03 Markov E=    -409.8430319     t=   254193.1
Qu      64630 E=     -409.8428820312 steps=  312 RMS= 0.78863E-03 Markov E=    -409.8429073     t=   254194.0
Qu      64631 E=     -392.6326018149 steps=  690 RMS= 0.92908E-03 Markov E=    -409.8428820     t=   254196.7
Qu      64632 E=     -409.8429105691 steps=  342 RMS= 0.97053E-03 Markov E=    -409.8428820     t=   254197.7
Qu      64633 E=     -409.8428837528 steps=  303 RMS= 0.98842E-03 Markov E=    -409.8429106     t=   254198.5
Qu      64634 E=     -405.0076221933 steps=  392 RMS= 0.79665E-03 Markov E=    -409.8428838     t=   254199.7
Qu      64635 E=     2928.1550424149 steps= 1049 RMS= 0.86207E-03 Markov E=    -409.8428838     t=   254204.2
Qu      64636 E=     -409.8429088736 steps=  398 RMS= 0.91754E-03 Markov E=    -409.8428838     t=   254205.5
Qu      64637 E=     -405.0076113944 steps=  406 RMS= 0.96224E-03 Markov E=    -409.8429089     t=   254206.7
Qu      64638 E=     -397.7765285124 steps=  435 RMS= 0.96410E-03 Markov E=    -409.8429089     t=   254208.2
Qu      64639 E=     -392.5884092244 steps=  784 RMS= 0.84904E-03 Markov E=    -409.8429089     t=   254211.4
Qu      64640 E=     -405.0075789796 steps=  432 RMS= 0.94594E-03 Markov E=    -409.8429089     t=   254212.8
Qu      64641 E=     -409.8429113679 steps=  808 RMS= 0.73037E-03 Markov E=    -409.8429089     t=   254216.2
Qu      64642 E=     -405.0075984390 steps=  473 RMS= 0.87097E-03 Markov E=    -409.8429114     t=   254217.8
Qu      64643 E=     -402.5917890886 steps=  455 RMS= 0.97013E-03 Markov E=    -405.0075984     t=   254219.3
Qu      64644 E=     -405.0076005319 steps=  325 RMS= 0.80275E-03 Markov E=    -405.0075984     t=   254220.2
Qu      64645 E=     -402.2348764461 steps=  846 RMS= 0.88127E-03 Markov E=    -405.0076005     t=   254223.9
Qu      64646 E=     -385.4100688841 steps=  656 RMS= 0.79684E-03 Markov E=    -405.0076005     t=   254226.4
Qu      64647 E=     -399.3426538325 steps=  372 RMS= 0.86136E-03 Markov E=    -405.0076005     t=   254227.5
Qu      64648 E=     -392.1805215751 steps=  757 RMS= 0.82645E-03 Markov E=    -405.0076005     t=   254230.6
Qu      64649 E=     -392.5796687879 steps=  579 RMS= 0.85784E-03 Markov E=    -405.0076005     t=   254232.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64650  did not converge
Qu      64650 E=   407370.2915364736 steps= 4091 RMS= 0.16225E-02 Markov E=    -405.0076005     t=   254255.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      64651 E=     -405.0076114351 steps=  377 RMS= 0.98842E-03 Markov E=    -405.0076005     t=   254256.1
Qu      64652 E=     -378.0702819161 steps=  869 RMS= 0.93534E-03 Markov E=    -405.0076114     t=   254259.8
Qu      64653 E=     -398.3641482284 steps=  546 RMS= 0.98315E-03 Markov E=    -405.0076114     t=   254261.8
Qu      64654 E=     -393.5004702346 steps=  460 RMS= 0.64822E-03 Markov E=    -398.3641482     t=   254263.3
Qu      64655 E=     -398.3641628705 steps=  510 RMS= 0.94986E-03 Markov E=    -398.3641482     t=   254265.0
Qu      64656 E=     -398.3641658721 steps=  538 RMS= 0.70690E-03 Markov E=    -398.3641629     t=   254266.9
Qu      64657 E=     -401.4159128825 steps=  922 RMS= 0.57108E-03 Markov E=    -398.3641659     t=   254270.8
Qu      64658 E=   161537.9873712832 steps= 5656 RMS= 0.99477E-03 Markov E=    -401.4159129     t=   254300.7
Qu      64659 E=     -403.7225038952 steps=  507 RMS= 0.89201E-03 Markov E=    -401.4159129     t=   254302.5
Qu      64660 E=     -396.4276857947 steps=  425 RMS= 0.95140E-03 Markov E=    -403.7225039     t=   254303.8
Qu      64661 E=     -388.0956616835 steps=  754 RMS= 0.77201E-03 Markov E=    -403.7225039     t=   254306.8
Qu      64662 E=     -365.6402789973 steps=  820 RMS= 0.70149E-03 Markov E=    -403.7225039     t=   254310.2
Qu      64663 E=     -403.7224873209 steps=  382 RMS= 0.85961E-03 Markov E=    -403.7225039     t=   254311.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64664  did not converge
Qu      64664 E=     -373.6147030419 steps=  994 RMS= 0.21517E-01 Markov E=    -403.7224873     t=   254315.7
Qu      64665 E=     -375.0068912716 steps=  676 RMS= 0.64973E-03 Markov E=    -403.7224873     t=   254318.3
Qu      64666 E=     -388.2224762248 steps=  964 RMS= 0.61642E-03 Markov E=    -403.7224873     t=   254322.3
Qu      64667 E=     -387.9190303375 steps=  774 RMS= 0.92607E-03 Markov E=    -403.7224873     t=   254325.5
Qu      64668 E=     -388.0904854564 steps=  916 RMS= 0.85440E-03 Markov E=    -403.7224873     t=   254329.4
Qu      64669 E=     -377.4334925592 steps=  597 RMS= 0.96665E-03 Markov E=    -403.7224873     t=   254331.4
Qu      64670 E=     -403.7224693333 steps=  326 RMS= 0.98013E-03 Markov E=    -403.7224873     t=   254332.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64671  did not converge
Qu      64671 E=   550040.3762022447 steps= 8260 RMS= 0.54171E-01 Markov E=    -403.7224693     t=   254376.9
Qu      64672 E=     2113.5838286900 steps=  644 RMS= 0.97502E-03 Markov E=    -403.7224693     t=   254379.4
Qu      64673 E=     -403.7224871402 steps=  329 RMS= 0.91237E-03 Markov E=    -403.7224693     t=   254380.2
Qu      64674 E=     -402.3307414631 steps=  745 RMS= 0.89388E-03 Markov E=    -403.7224871     t=   254383.2
Qu      64675 E=     -386.4326160920 steps=  659 RMS= 0.95629E-03 Markov E=    -403.7224871     t=   254385.7
Qu      64676 E=     -393.5086650019 steps=  768 RMS= 0.98759E-03 Markov E=    -403.7224871     t=   254388.8
Qu      64677 E=     -386.4361449840 steps=  785 RMS= 0.98391E-03 Markov E=    -403.7224871     t=   254391.9
Qu      64678 E=     -390.6992871641 steps=  465 RMS= 0.84223E-03 Markov E=    -403.7224871     t=   254393.4
Qu      64679 E=     -383.1629570528 steps=  895 RMS= 0.70409E-03 Markov E=    -403.7224871     t=   254397.2
Qu      64680 E=     -386.0730240477 steps=  689 RMS= 0.89496E-03 Markov E=    -403.7224871     t=   254399.8
Qu      64681 E=     -393.5385143476 steps=  444 RMS= 0.96466E-03 Markov E=    -403.7224871     t=   254401.1
Qu      64682 E=     -396.9663501451 steps=  842 RMS= 0.90078E-03 Markov E=    -403.7224871     t=   254404.7
Qu      64683 E=     -393.4036795240 steps=  356 RMS= 0.95347E-03 Markov E=    -403.7224871     t=   254405.7
Qu      64684 E=     -398.3640934734 steps=  403 RMS= 0.73530E-03 Markov E=    -403.7224871     t=   254406.9
Qu      64685 E=     -376.0560789406 steps=  726 RMS= 0.68693E-03 Markov E=    -403.7224871     t=   254409.6
Qu      64686 E=     -403.7225081357 steps=  602 RMS= 0.83166E-03 Markov E=    -403.7224871     t=   254411.8
Qu      64687 E=     -380.9581800159 steps=  631 RMS= 0.77400E-03 Markov E=    -403.7225081     t=   254414.1
Qu      64688 E=     -403.7224998981 steps=  800 RMS= 0.76886E-03 Markov E=    -403.7225081     t=   254417.4
Qu      64689 E=   165148.0268630174 steps= 5024 RMS= 0.84280E-03 Markov E=    -403.7224999     t=   254444.4
Qu      64690 E=     -403.7225149097 steps=  660 RMS= 0.90188E-03 Markov E=    -403.7224999     t=   254446.9
Qu      64691 E=     -397.6866362099 steps=  823 RMS= 0.93209E-03 Markov E=    -403.7225149     t=   254450.3
Qu      64692 E=     -403.9292396475 steps=  791 RMS= 0.93493E-03 Markov E=    -403.7225149     t=   254453.5
Qu      64693 E=     -399.2181128705 steps=  571 RMS= 0.95722E-03 Markov E=    -403.9292396     t=   254455.6
Qu      64694 E=     -403.7225013143 steps=  320 RMS= 0.94827E-03 Markov E=    -403.9292396     t=   254456.4
Qu      64695 E=     -403.7225049492 steps=  339 RMS= 0.69352E-03 Markov E=    -403.7225013     t=   254457.4
Qu      64696 E=     -403.7225025824 steps=  390 RMS= 0.88867E-03 Markov E=    -403.7225049     t=   254458.5
Qu      64697 E=     -398.4454441977 steps=  503 RMS= 0.99766E-03 Markov E=    -403.7225026     t=   254460.2
Qu      64698 E=     -387.2939252020 steps=  499 RMS= 0.93916E-03 Markov E=    -403.7225026     t=   254461.9
Qu      64699 E=     -403.1078880916 steps=  538 RMS= 0.94957E-03 Markov E=    -403.7225026     t=   254463.8
Qu      64700 E=     -403.1067762886 steps=  685 RMS= 0.75347E-03 Markov E=    -403.1078881     t=   254466.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      64701 E=     -403.1067320280 steps=  589 RMS= 0.99554E-03 Markov E=    -403.1067763     t=   254468.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64702  did not converge
Qu      64702 E=     2810.0042815996 steps=  168 RMS=  60.741     Markov E=    -403.1067320     t=   254470.3
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      64703 E=     -392.5872485082 steps=  701 RMS= 0.62179E-03 Markov E=    -403.1067320     t=   254473.1
Qu      64704 E=     -394.7053969712 steps=  615 RMS= 0.81281E-03 Markov E=    -403.1067320     t=   254475.3
Qu      64705 E=     -403.1067529071 steps=  431 RMS= 0.81300E-03 Markov E=    -403.1067320     t=   254476.7
Qu      64706 E=     -391.2762839869 steps=  615 RMS= 0.87146E-03 Markov E=    -403.1067529     t=   254479.0
Qu      64707 E=     -403.1066427928 steps=  644 RMS= 0.88136E-03 Markov E=    -403.1067529     t=   254481.5
Qu      64708 E=     -403.1067583526 steps=  390 RMS= 0.83937E-03 Markov E=    -403.1066428     t=   254482.7
Qu      64709 E=     -393.6952677008 steps=  393 RMS= 0.99964E-03 Markov E=    -403.1067584     t=   254483.9
Qu      64710 E=     -403.1067006784 steps=  804 RMS= 0.91569E-03 Markov E=    -403.1067584     t=   254487.2
Qu      64711 E=     -403.1066992106 steps=  733 RMS= 0.93946E-03 Markov E=    -403.1067007     t=   254490.2
Qu      64712 E=     -403.1067154179 steps=  743 RMS= 0.81994E-03 Markov E=    -403.1066992     t=   254493.3
Qu      64713 E=     -403.1067593539 steps=  823 RMS= 0.94653E-03 Markov E=    -403.1067154     t=   254496.7
Qu      64714 E=     -399.0312846596 steps=  566 RMS= 0.88838E-03 Markov E=    -403.1067594     t=   254498.8
Qu      64715 E=     -403.1067664430 steps=  469 RMS= 0.91790E-03 Markov E=    -403.1067594     t=   254500.3
Qu      64716 E=     -403.1067385051 steps=  491 RMS= 0.99675E-03 Markov E=    -403.1067664     t=   254502.0
Qu      64717 E=     -402.4453612076 steps=  516 RMS= 0.97606E-03 Markov E=    -403.1067385     t=   254503.8
Qu      64718 E=     -402.4453789799 steps=  480 RMS= 0.91926E-03 Markov E=    -402.4453612     t=   254505.4
Qu      64719 E=     -396.1373352876 steps=  799 RMS= 0.58341E-03 Markov E=    -402.4453790     t=   254508.8
Qu      64720 E=     -387.7060627197 steps=  729 RMS= 0.96848E-03 Markov E=    -402.4453790     t=   254511.8
Qu      64721 E=     -402.4453737028 steps=  475 RMS= 0.92111E-03 Markov E=    -402.4453790     t=   254513.4
Qu      64722 E=     -399.7219619982 steps=  796 RMS= 0.87380E-03 Markov E=    -402.4453737     t=   254516.7
Qu      64723 E=     -402.4453806869 steps=  386 RMS= 0.90643E-03 Markov E=    -402.4453737     t=   254517.8
Qu      64724 E=     -397.8185183648 steps=  415 RMS= 0.98851E-03 Markov E=    -402.4453807     t=   254519.1
Qu      64725 E=     -391.9198945157 steps=  572 RMS= 0.72549E-03 Markov E=    -402.4453807     t=   254521.2
Qu      64726 E=     -402.4453488232 steps=  460 RMS= 0.81966E-03 Markov E=    -402.4453807     t=   254522.7
Qu      64727 E=     -398.5529245634 steps=  793 RMS= 0.83946E-03 Markov E=    -402.4453488     t=   254525.9
Qu      64728 E=     -402.4453630254 steps=  390 RMS= 0.79281E-03 Markov E=    -402.4453488     t=   254527.1
Qu      64729 E=     -389.1456306622 steps=  823 RMS= 0.83220E-03 Markov E=    -402.4453630     t=   254530.5
Qu      64730 E=     -405.8576749364 steps=  560 RMS= 0.95520E-03 Markov E=    -402.4453630     t=   254532.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64731  did not converge
Qu      64731 E=   163453.2331716896 steps=  267 RMS=  662.14     Markov E=    -405.8576749     t=   254534.3
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      64732 E=     -405.8576576621 steps=  452 RMS= 0.85286E-03 Markov E=    -405.8576749     t=   254535.8
Qu      64733 E=     -405.8576469225 steps=  489 RMS= 0.77925E-03 Markov E=    -405.8576577     t=   254537.5
Qu      64734 E=     -405.8250738204 steps=  629 RMS= 0.79334E-03 Markov E=    -405.8576469     t=   254539.9
Qu      64735 E=     -405.8249932137 steps=  468 RMS= 0.92637E-03 Markov E=    -405.8250738     t=   254541.4
Qu      64736 E=     -405.8250790851 steps=  438 RMS= 0.81899E-03 Markov E=    -405.8249932     t=   254542.8
Qu      64737 E=     -394.9788035992 steps=  533 RMS= 0.94135E-03 Markov E=    -405.8250791     t=   254544.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64738  did not converge
Qu      64738 E=   401906.7271003091 steps= 7503 RMS= 0.93362E-02 Markov E=    -405.8250791     t=   254586.2
Qu      64739 E=     -408.1310344729 steps=  396 RMS= 0.99771E-03 Markov E=    -405.8250791     t=   254587.4
Qu      64740 E=     -394.5604379431 steps=  576 RMS= 0.87912E-03 Markov E=    -408.1310345     t=   254589.6
Qu      64741 E=     -385.9895213494 steps=  577 RMS= 0.81899E-03 Markov E=    -408.1310345     t=   254591.6
Qu      64742 E=     -403.9378489717 steps=  573 RMS= 0.97811E-03 Markov E=    -408.1310345     t=   254593.8
Qu      64743 E=     -394.2262441630 steps=  522 RMS= 0.84230E-03 Markov E=    -408.1310345     t=   254595.5
Qu      64744 E=     -403.9377692685 steps=  460 RMS= 0.99041E-03 Markov E=    -408.1310345     t=   254597.0
Qu      64745 E=     -408.1310472394 steps=  433 RMS= 0.70807E-03 Markov E=    -408.1310345     t=   254598.4
Qu      64746 E=     -403.9377148124 steps=  761 RMS= 0.88207E-03 Markov E=    -408.1310472     t=   254601.5
Qu      64747 E=     -382.2028453092 steps=  668 RMS= 0.73429E-03 Markov E=    -408.1310472     t=   254604.1
Qu      64748 E=     -405.8250526656 steps=  409 RMS= 0.86001E-03 Markov E=    -408.1310472     t=   254605.4
Qu      64749 E=     -392.6979439176 steps=  694 RMS= 0.83697E-03 Markov E=    -408.1310472     t=   254608.1
Qu      64750 E=     -399.2494658216 steps=  451 RMS= 0.96578E-03 Markov E=    -408.1310472     t=   254609.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      64751 E=     -396.7050247162 steps=  844 RMS= 0.92264E-03 Markov E=    -408.1310472     t=   254612.9
Qu      64752 E=     -408.1310593061 steps=  373 RMS= 0.92066E-03 Markov E=    -408.1310472     t=   254614.0
Qu      64753 E=     -408.1310028810 steps=  392 RMS= 0.98761E-03 Markov E=    -408.1310593     t=   254615.1
Qu      64754 E=     -389.1581508662 steps=  809 RMS= 0.91315E-03 Markov E=    -408.1310029     t=   254618.5
Qu      64755 E=     -403.9378286674 steps=  467 RMS= 0.99804E-03 Markov E=    -408.1310029     t=   254620.1
Qu      64756 E=     -410.3357903082 steps=  542 RMS= 0.84823E-03 Markov E=    -403.9378287     t=   254622.0
WARNING - Quench   64757  did not converge
Qu      64757 E=  1740579.4149798150 steps=10000 RMS=  2.0846     Markov E=    -410.3357903     t=   254676.7
Qu      64758 E=     -373.5279878828 steps=  680 RMS= 0.96375E-03 Markov E=    -410.3357903     t=   254679.4
Qu      64759 E=     -410.3357916400 steps=  493 RMS= 0.97738E-03 Markov E=    -410.3357903     t=   254681.0
Qu      64760 E=     -383.2139448237 steps=  587 RMS= 0.77918E-03 Markov E=    -410.3357916     t=   254683.2
Qu      64761 E=     -379.9455141828 steps=  816 RMS= 0.82220E-03 Markov E=    -410.3357916     t=   254686.6
Qu      64762 E=     -398.0492919889 steps=  920 RMS= 0.51011E-03 Markov E=    -410.3357916     t=   254690.6
Qu      64763 E=     -405.4911790712 steps=  393 RMS= 0.82574E-03 Markov E=    -410.3357916     t=   254691.8
Qu      64764 E=     -410.3357500243 steps=  341 RMS= 0.95245E-03 Markov E=    -410.3357916     t=   254692.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64765  did not converge
Qu      64765 E=   550037.3639437557 steps= 6418 RMS= 0.61980E-02 Markov E=    -410.3357500     t=   254727.6
Qu      64766 E=     -405.4911811637 steps=  512 RMS= 0.96331E-03 Markov E=    -410.3357500     t=   254729.4
Qu      64767 E=     -410.3357676715 steps=  339 RMS= 0.85927E-03 Markov E=    -410.3357500     t=   254730.4
Qu      64768 E=     -405.4911623824 steps=  541 RMS= 0.97222E-03 Markov E=    -410.3357677     t=   254732.3
Qu      64769 E=     -394.7231429274 steps=  655 RMS= 0.82671E-03 Markov E=    -410.3357677     t=   254734.7
Qu      64770 E=     -388.4111387642 steps=  577 RMS= 0.64849E-03 Markov E=    -410.3357677     t=   254736.9
Qu      64771 E=     -397.9395084841 steps=  422 RMS= 0.97511E-03 Markov E=    -410.3357677     t=   254738.2
Qu      64772 E=     -410.3357548446 steps=  359 RMS= 0.88182E-03 Markov E=    -410.3357677     t=   254739.2
Qu      64773 E=     -410.3357928072 steps=  497 RMS= 0.89411E-03 Markov E=    -410.3357548     t=   254740.9
Qu      64774 E=     -397.5498710336 steps=  560 RMS= 0.75762E-03 Markov E=    -410.3357928     t=   254742.9
Qu      64775 E=     -405.4911775992 steps=  451 RMS= 0.97631E-03 Markov E=    -410.3357928     t=   254744.4
Qu      64776 E=     1585.6420962202 steps=  991 RMS= 0.68626E-03 Markov E=    -410.3357928     t=   254748.7
Qu      64777 E=     -405.4911715244 steps=  447 RMS= 0.94763E-03 Markov E=    -410.3357928     t=   254750.2
Qu      64778 E=     -397.1869784095 steps=  425 RMS= 0.96696E-03 Markov E=    -410.3357928     t=   254751.5
Qu      64779 E=     -405.4853114797 steps=  617 RMS= 0.90374E-03 Markov E=    -410.3357928     t=   254753.9
Qu      64780 E=     -410.3357868889 steps=  371 RMS= 0.98460E-03 Markov E=    -410.3357928     t=   254755.0
Qu      64781 E=     -410.3358208473 steps=  707 RMS= 0.95825E-03 Markov E=    -410.3357869     t=   254757.8
Qu      64782 E=     -395.4325403985 steps=  572 RMS= 0.99788E-03 Markov E=    -410.3358208     t=   254759.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64783  did not converge
Qu      64783 E=   407364.8228017039 steps= 6733 RMS= 0.32205E-02 Markov E=    -410.3358208     t=   254797.1
Qu      64784 E=     -393.9355136261 steps=  506 RMS= 0.89745E-03 Markov E=    -410.3358208     t=   254798.9
WARNING - Quench   64785  did not converge
Qu      64785 E=  1063721.7250500900 steps=10000 RMS= 0.32024E-01 Markov E=    -410.3358208     t=   254853.8
Qu      64786 E=     -405.4911887833 steps=  699 RMS= 0.77531E-03 Markov E=    -410.3358208     t=   254856.5
Qu      64787 E=     -378.7027282002 steps=  624 RMS= 0.91613E-03 Markov E=    -410.3358208     t=   254858.9
Qu      64788 E=     -410.3357960875 steps=  719 RMS= 0.93605E-03 Markov E=    -410.3358208     t=   254861.8
Qu      64789 E=     -399.2494778355 steps=  477 RMS= 0.98919E-03 Markov E=    -410.3357961     t=   254863.4
Qu      64790 E=     -399.8773881487 steps=  500 RMS= 0.99924E-03 Markov E=    -410.3357961     t=   254865.1
Qu      64791 E=     -410.3357549787 steps=  382 RMS= 0.99598E-03 Markov E=    -410.3357961     t=   254866.3
Qu      64792 E=     -410.3357833835 steps=  388 RMS= 0.89933E-03 Markov E=    -410.3357550     t=   254867.4
Qu      64793 E=     -388.9584007051 steps=  767 RMS= 0.83793E-03 Markov E=    -410.3357834     t=   254870.6
WARNING - Quench   64794  did not converge
Qu      64794 E=   557939.4174812108 steps=10000 RMS= 0.59004E-01 Markov E=    -410.3357834     t=   254924.3
WARNING - Quench   64795  did not converge
Qu      64795 E=  1014874.7238624020 steps=10000 RMS= 0.96168     Markov E=    -410.3357834     t=   254979.2
Qu      64796 E=     -364.4135593165 steps=  687 RMS= 0.88590E-03 Markov E=    -410.3357834     t=   254981.8
Qu      64797 E=     -405.4911805100 steps=  644 RMS= 0.90040E-03 Markov E=    -410.3357834     t=   254984.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64798  did not converge
Qu      64798 E=   945530.4862336150 steps=  225 RMS=  405.52     Markov E=    -410.3357834     t=   254985.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle89.489 IICD=    30
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      64799 E=     -390.1683476741 steps=  507 RMS= 0.98057E-03 Markov E=    -410.3357834     t=   254987.5
Qu      64800 E=     -397.1929893709 steps=  648 RMS= 0.90653E-03 Markov E=    -410.3357834     t=   254990.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      64801 E=     -405.4911716025 steps=  368 RMS= 0.93867E-03 Markov E=    -410.3357834     t=   254991.2
Qu      64802 E=     -410.3357894862 steps=  363 RMS= 0.85925E-03 Markov E=    -410.3357834     t=   254992.2
Qu      64803 E=     -410.3357983448 steps=  572 RMS= 0.90487E-03 Markov E=    -410.3357895     t=   254994.4
Qu      64804 E=     2109.4895240477 steps=  495 RMS= 0.95209E-03 Markov E=    -410.3357983     t=   254996.0
Qu      64805 E=     -402.4478324936 steps=  444 RMS= 0.95909E-03 Markov E=    -410.3357983     t=   254997.5
Qu      64806 E=     -410.3735953844 steps=  949 RMS= 0.98436E-03 Markov E=    -410.3357983     t=   255001.6
Qu      64807 E=     -399.8773960275 steps=  484 RMS= 0.77272E-03 Markov E=    -410.3735954     t=   255003.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64808  did not converge
Qu      64808 E=      327.4949181571 steps=   89 RMS=  10994.     Markov E=    -410.3735954     t=   255004.0
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      64809 E=     -405.4909300654 steps=  417 RMS= 0.88543E-03 Markov E=    -410.3735954     t=   255005.3
Qu      64810 E=     -405.4911678306 steps=  345 RMS= 0.81506E-03 Markov E=    -410.3735954     t=   255006.3
Qu      64811 E=     -410.3357901559 steps=  526 RMS= 0.87537E-03 Markov E=    -410.3735954     t=   255008.1
Qu      64812 E=     -410.3358411482 steps=  447 RMS= 0.97060E-03 Markov E=    -410.3735954     t=   255009.5
Qu      64813 E=     -410.3357665636 steps=  312 RMS= 0.81490E-03 Markov E=    -410.3358411     t=   255010.4
Qu      64814 E=     -405.4911858884 steps=  630 RMS= 0.93589E-03 Markov E=    -410.3357666     t=   255012.8
Qu      64815 E=     -387.0507230223 steps=  614 RMS= 0.63406E-03 Markov E=    -410.3357666     t=   255015.2
Qu      64816 E=     -405.4617468160 steps=  731 RMS= 0.95595E-03 Markov E=    -410.3357666     t=   255018.1
Qu      64817 E=     -410.3357344562 steps=  302 RMS= 0.88986E-03 Markov E=    -410.3357666     t=   255018.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64818  did not converge
Qu      64818 E=     -386.5856315596 steps=  996 RMS= 0.19638     Markov E=    -410.3357345     t=   255023.4
Qu      64819 E=     -410.3389929624 steps=  671 RMS= 0.98188E-03 Markov E=    -410.3357345     t=   255026.0
Qu      64820 E=   161122.6002679890 steps= 5454 RMS= 0.91216E-03 Markov E=    -410.3389930     t=   255055.1
Qu      64821 E=     -405.4911797822 steps=  428 RMS= 0.82454E-03 Markov E=    -410.3389930     t=   255056.5
Qu      64822 E=     -405.4911416595 steps=  446 RMS= 0.91087E-03 Markov E=    -410.3389930     t=   255057.9
Qu      64823 E=     -381.1827353841 steps=  667 RMS= 0.80677E-03 Markov E=    -410.3389930     t=   255060.5
Qu      64824 E=     -396.1727672241 steps=  526 RMS= 0.89222E-03 Markov E=    -410.3389930     t=   255062.3
Qu      64825 E=     -393.2011921566 steps=  736 RMS= 0.89492E-03 Markov E=    -410.3389930     t=   255065.3
Qu      64826 E=     -395.0146002563 steps=  581 RMS= 0.79806E-03 Markov E=    -410.3389930     t=   255067.5
Qu      64827 E=     -405.5009700949 steps=  569 RMS= 0.69992E-03 Markov E=    -410.3389930     t=   255069.6
Qu      64828 E=     -405.4909371687 steps=  508 RMS= 0.97021E-03 Markov E=    -410.3389930     t=   255071.3
Qu      64829 E=     -382.2006048242 steps=  597 RMS= 0.99916E-03 Markov E=    -410.3389930     t=   255073.5
Qu      64830 E=     -411.0197490326 steps=  406 RMS= 0.98493E-03 Markov E=    -410.3389930     t=   255074.7
Qu      64831 E=     -400.5827805833 steps=  429 RMS= 0.97586E-03 Markov E=    -411.0197490     t=   255076.1
Qu      64832 E=     -389.6954786971 steps=  684 RMS= 0.93047E-03 Markov E=    -411.0197490     t=   255078.8
Qu      64833 E=     -396.5912847423 steps=  387 RMS= 0.99721E-03 Markov E=    -411.0197490     t=   255080.0
Qu      64834 E=     -400.7880306339 steps=  673 RMS= 0.98108E-03 Markov E=    -411.0197490     t=   255082.7
Qu      64835 E=     -385.4267338701 steps=  920 RMS= 0.93057E-03 Markov E=    -411.0197490     t=   255086.5
Qu      64836 E=     -388.7477894618 steps=  733 RMS= 0.88930E-03 Markov E=    -411.0197490     t=   255089.5
Qu      64837 E=     -398.2294540032 steps=  541 RMS= 0.92958E-03 Markov E=    -411.0197490     t=   255091.4
Qu      64838 E=     -379.8984547201 steps=  698 RMS= 0.85922E-03 Markov E=    -411.0197490     t=   255094.0
Qu      64839 E=     -389.7367361648 steps=  535 RMS= 0.92852E-03 Markov E=    -411.0197490     t=   255095.9
Qu      64840 E=     -408.0308052011 steps=  417 RMS= 0.79290E-03 Markov E=    -411.0197490     t=   255097.2
Qu      64841 E=     -389.9896474005 steps=  948 RMS= 0.97773E-03 Markov E=    -411.0197490     t=   255101.3
Qu      64842 E=     -401.9777356180 steps=  394 RMS= 0.84568E-03 Markov E=    -411.0197490     t=   255102.5
Qu      64843 E=     -411.0197200288 steps=  324 RMS= 0.95498E-03 Markov E=    -411.0197490     t=   255103.4
Qu      64844 E=     2923.2601468033 steps=  948 RMS= 0.62093E-03 Markov E=    -411.0197200     t=   255107.4
Qu      64845 E=     -406.5828610630 steps=  768 RMS= 0.95589E-03 Markov E=    -411.0197200     t=   255110.5
Qu      64846 E=     -401.1547503858 steps=  472 RMS= 0.79977E-03 Markov E=    -411.0197200     t=   255112.1
Qu      64847 E=     -400.8260981598 steps=  436 RMS= 0.90487E-03 Markov E=    -411.0197200     t=   255113.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64848  did not converge
Qu      64848 E=   606841.5752591431 steps= 5571 RMS= 0.50854E-02 Markov E=    -411.0197200     t=   255144.3
Qu      64849 E=     -411.0197241517 steps=  386 RMS= 0.95141E-03 Markov E=    -411.0197200     t=   255145.5
Qu      64850 E=     -411.0197199961 steps=  323 RMS= 0.83738E-03 Markov E=    -411.0197242     t=   255146.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      64851 E=     -411.0300302936 steps=  858 RMS= 0.96014E-03 Markov E=    -411.0197200     t=   255150.0
Qu      64852 E=     -398.1759822836 steps=  801 RMS= 0.93902E-03 Markov E=    -411.0300303     t=   255153.3
Qu      64853 E=     -406.3175556722 steps=  600 RMS= 0.96410E-03 Markov E=    -411.0300303     t=   255155.6
Qu      64854 E=     -405.5172356207 steps=  610 RMS= 0.98768E-03 Markov E=    -411.0300303     t=   255157.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64855  did not converge
Qu      64855 E=   407367.2964729500 steps= 7176 RMS= 0.79207E-02 Markov E=    -411.0300303     t=   255197.3
Qu      64856 E=     -407.6301598185 steps=  626 RMS= 0.84826E-03 Markov E=    -411.0300303     t=   255199.7
Qu      64857 E=     -403.5451211920 steps=  394 RMS= 0.90176E-03 Markov E=    -407.6301598     t=   255200.9
Qu      64858 E=     1921.5860424618 steps=  872 RMS= 0.71871E-03 Markov E=    -407.6301598     t=   255204.5
Qu      64859 E=     -407.6301507239 steps=  319 RMS= 0.86573E-03 Markov E=    -407.6301598     t=   255205.3
Qu      64860 E=     -403.0391075531 steps=  423 RMS= 0.97342E-03 Markov E=    -407.6301507     t=   255206.7
Qu      64861 E=     -394.6452393895 steps=  503 RMS= 0.98924E-03 Markov E=    -407.6301507     t=   255208.4
Qu      64862 E=     3314.7675726196 steps=  689 RMS= 0.92821E-03 Markov E=    -407.6301507     t=   255211.1
Qu      64863 E=     -403.5451488239 steps=  633 RMS= 0.85247E-03 Markov E=    -407.6301507     t=   255213.5
Qu      64864 E=     -397.5167023507 steps=  587 RMS= 0.98775E-03 Markov E=    -407.6301507     t=   255215.6
Qu      64865 E=     -398.8917676992 steps=  428 RMS= 0.88995E-03 Markov E=    -407.6301507     t=   255217.0
Qu      64866 E=     -407.6301413827 steps=  343 RMS= 0.97997E-03 Markov E=    -407.6301507     t=   255218.0
Qu      64867 E=     2919.6795174588 steps=  739 RMS= 0.72489E-03 Markov E=    -407.6301414     t=   255220.9
Qu      64868 E=     -396.8081687219 steps=  624 RMS= 0.75437E-03 Markov E=    -407.6301414     t=   255223.3
Qu      64869 E=     2928.1984938694 steps=  812 RMS= 0.59884E-03 Markov E=    -407.6301414     t=   255226.7
Qu      64870 E=     -407.6301638931 steps=  359 RMS= 0.94426E-03 Markov E=    -407.6301414     t=   255227.8
Qu      64871 E=     -392.4455406878 steps=  559 RMS= 0.89898E-03 Markov E=    -407.6301639     t=   255229.8
Qu      64872 E=     -386.9645307187 steps=  746 RMS= 0.88084E-03 Markov E=    -407.6301639     t=   255232.8
Qu      64873 E=     -399.8924644350 steps=  604 RMS= 0.83010E-03 Markov E=    -407.6301639     t=   255235.1
Qu      64874 E=     -407.6301654527 steps=  379 RMS= 0.73468E-03 Markov E=    -407.6301639     t=   255236.2
Qu      64875 E=     -376.1812063363 steps=  571 RMS= 0.84023E-03 Markov E=    -407.6301655     t=   255238.3
Qu      64876 E=     -403.5366177601 steps=  578 RMS= 0.88105E-03 Markov E=    -407.6301655     t=   255240.4
Qu      64877 E=     -399.1535535682 steps=  536 RMS= 0.97630E-03 Markov E=    -407.6301655     t=   255242.4
Qu      64878 E=     -398.6151395134 steps=  594 RMS= 0.70462E-03 Markov E=    -407.6301655     t=   255244.6
Qu      64879 E=     -404.4903228940 steps=  453 RMS= 0.96335E-03 Markov E=    -407.6301655     t=   255246.1
Qu      64880 E=     -401.8351328154 steps=  775 RMS= 0.88733E-03 Markov E=    -404.4903229     t=   255249.3
Qu      64881 E=     -404.4903110067 steps=  394 RMS= 0.92264E-03 Markov E=    -404.4903229     t=   255250.5
Qu      64882 E=     -403.5805751949 steps=  361 RMS= 0.89585E-03 Markov E=    -404.4903110     t=   255251.5
Qu      64883 E=     -386.0654462157 steps=  789 RMS= 0.98756E-03 Markov E=    -404.4903110     t=   255254.8
Qu      64884 E=     -378.9338844685 steps=  620 RMS= 0.93553E-03 Markov E=    -404.4903110     t=   255257.2
Qu      64885 E=     -383.4582596144 steps= 1303 RMS= 0.92520E-03 Markov E=    -404.4903110     t=   255263.2
Qu      64886 E=     -411.0197592946 steps=  762 RMS= 0.86314E-03 Markov E=    -404.4903110     t=   255266.4
Qu      64887 E=     -389.3445504728 steps=  521 RMS= 0.98254E-03 Markov E=    -411.0197593     t=   255268.3
Qu      64888 E=     -388.4310779763 steps=  786 RMS= 0.88218E-03 Markov E=    -411.0197593     t=   255271.5
Qu      64889 E=     -401.5097751435 steps=  562 RMS= 0.79286E-03 Markov E=    -411.0197593     t=   255273.5
Qu      64890 E=     2102.5064422643 steps=  545 RMS= 0.99199E-03 Markov E=    -411.0197593     t=   255275.5
WARNING - Quench   64891  did not converge
Qu      64891 E=  1644852.2382405470 steps=10000 RMS=  5.0205     Markov E=    -411.0197593     t=   255330.7
Qu      64892 E=     -393.2605867209 steps=  612 RMS= 0.95706E-03 Markov E=    -411.0197593     t=   255333.0
Qu      64893 E=     -406.3175671214 steps=  471 RMS= 0.91083E-03 Markov E=    -411.0197593     t=   255334.5
Qu      64894 E=     -401.4850275433 steps=  512 RMS= 0.94623E-03 Markov E=    -411.0197593     t=   255336.2
Qu      64895 E=     -404.5327335377 steps=  354 RMS= 0.98389E-03 Markov E=    -411.0197593     t=   255337.3
Qu      64896 E=     -394.0578227471 steps=  599 RMS= 0.86343E-03 Markov E=    -411.0197593     t=   255339.5
Qu      64897 E=   147605.5114911933 steps= 4081 RMS= 0.89606E-03 Markov E=    -411.0197593     t=   255361.3
Qu      64898 E=     -411.0197485739 steps=  362 RMS= 0.90450E-03 Markov E=    -411.0197593     t=   255362.4
Qu      64899 E=     -391.7271891413 steps=  692 RMS= 0.95063E-03 Markov E=    -411.0197486     t=   255365.2
Qu      64900 E=     -411.0197657594 steps=  593 RMS= 0.82732E-03 Markov E=    -411.0197486     t=   255367.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      64901 E=     -411.0197577308 steps=  628 RMS= 0.93510E-03 Markov E=    -411.0197658     t=   255370.0
Qu      64902 E=     -400.8263319920 steps=  635 RMS= 0.92928E-03 Markov E=    -411.0197577     t=   255372.5
Qu      64903 E=     -406.5828615956 steps=  627 RMS= 0.90173E-03 Markov E=    -411.0197577     t=   255374.9
Qu      64904 E=     -399.1535374297 steps=  560 RMS= 0.98948E-03 Markov E=    -411.0197577     t=   255377.0
Qu      64905 E=     2102.7919087884 steps=  563 RMS= 0.80526E-03 Markov E=    -411.0197577     t=   255379.1
Qu      64906 E=     -411.0197579167 steps=  408 RMS= 0.68521E-03 Markov E=    -411.0197577     t=   255380.4
Qu      64907 E=     -399.4506686298 steps=  454 RMS= 0.92908E-03 Markov E=    -411.0197579     t=   255381.9
Qu      64908 E=     -406.5828667115 steps=  487 RMS= 0.84725E-03 Markov E=    -411.0197579     t=   255383.6
Qu      64909 E=     -411.0197254781 steps=  280 RMS= 0.97786E-03 Markov E=    -411.0197579     t=   255384.4
Qu      64910 E=     -406.3175693738 steps=  483 RMS= 0.96211E-03 Markov E=    -411.0197255     t=   255386.1
WARNING - Quench   64911  did not converge
Qu      64911 E=  1740582.9455367880 steps=10000 RMS=  5.1075     Markov E=    -411.0197255     t=   255442.8
Qu      64912 E=     -406.3175944931 steps=  441 RMS= 0.96072E-03 Markov E=    -411.0197255     t=   255444.3
Qu      64913 E=     -411.0197500943 steps=  425 RMS= 0.92747E-03 Markov E=    -411.0197255     t=   255445.6
Qu      64914 E=     -400.8261209348 steps=  374 RMS= 0.79884E-03 Markov E=    -411.0197501     t=   255446.7
Qu      64915 E=     -406.5828643758 steps=  429 RMS= 0.90309E-03 Markov E=    -411.0197501     t=   255448.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64916  did not converge
Qu      64916 E=     2089.9671050549 steps=  986 RMS= 0.23386E-01 Markov E=    -411.0197501     t=   255452.7
Qu      64917 E=     -407.9484247030 steps=  400 RMS= 0.82289E-03 Markov E=    -411.0197501     t=   255453.9
Qu      64918 E=     -398.3000677386 steps=  850 RMS= 0.80169E-03 Markov E=    -411.0197501     t=   255457.6
Qu      64919 E=     -387.6233913036 steps=  465 RMS= 0.77481E-03 Markov E=    -411.0197501     t=   255459.2
Qu      64920 E=     -409.6451893776 steps=  419 RMS= 0.91319E-03 Markov E=    -411.0197501     t=   255460.5
Qu      64921 E=     -409.6451520216 steps=  343 RMS= 0.91135E-03 Markov E=    -409.6451894     t=   255461.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64922  did not converge
Qu      64922 E=   971907.4477965187 steps= 7134 RMS= 0.26367E-01 Markov E=    -409.6451520     t=   255501.5
Qu      64923 E=     -397.7016156280 steps=  868 RMS= 0.73606E-03 Markov E=    -409.6451520     t=   255505.3
Qu      64924 E=     -406.9500608607 steps=  505 RMS= 0.95514E-03 Markov E=    -409.6451520     t=   255507.1
Qu      64925 E=     -406.9126736032 steps=  553 RMS= 0.10000E-02 Markov E=    -409.6451520     t=   255509.2
Qu      64926 E=     -381.9272273346 steps=  880 RMS= 0.74645E-03 Markov E=    -406.9126736     t=   255513.1
Qu      64927 E=     -406.9126558255 steps=  544 RMS= 0.86080E-03 Markov E=    -406.9126736     t=   255515.1
Qu      64928 E=     -410.7749002861 steps=  421 RMS= 0.99254E-03 Markov E=    -406.9126558     t=   255516.4
Qu      64929 E=     -406.9127644436 steps=  675 RMS= 0.94118E-03 Markov E=    -410.7749003     t=   255519.2
Qu      64930 E=     -410.7749319875 steps=  321 RMS= 0.76297E-03 Markov E=    -410.7749003     t=   255520.1
Qu      64931 E=     -406.9500606851 steps=  472 RMS= 0.94109E-03 Markov E=    -410.7749320     t=   255521.6
Qu      64932 E=     -390.9787567236 steps=  716 RMS= 0.76785E-03 Markov E=    -410.7749320     t=   255524.5
Qu      64933 E=     -406.9395867790 steps=  649 RMS= 0.91635E-03 Markov E=    -410.7749320     t=   255527.0
Qu      64934 E=     -410.7749204397 steps=  402 RMS= 0.91661E-03 Markov E=    -410.7749320     t=   255528.3
Qu      64935 E=     -389.7266226913 steps=  766 RMS= 0.96062E-03 Markov E=    -410.7749204     t=   255531.5
Qu      64936 E=     -406.9126799091 steps=  485 RMS= 0.79051E-03 Markov E=    -410.7749204     t=   255533.2
Qu      64937 E=     -410.4261128947 steps=  367 RMS= 0.97923E-03 Markov E=    -410.7749204     t=   255534.2
Qu      64938 E=     -406.4387124860 steps=  502 RMS= 0.92721E-03 Markov E=    -410.4261129     t=   255536.0
Qu      64939 E=     -393.9848746328 steps=  667 RMS= 0.81680E-03 Markov E=    -410.4261129     t=   255538.6
Qu      64940 E=     -400.9436220464 steps=  705 RMS= 0.87747E-03 Markov E=    -410.4261129     t=   255541.5
Qu      64941 E=     -400.9430373250 steps=  428 RMS= 0.92649E-03 Markov E=    -410.4261129     t=   255542.9
Qu      64942 E=     -406.4387117843 steps=  402 RMS= 0.87595E-03 Markov E=    -410.4261129     t=   255544.1
Qu      64943 E=     -393.6441451596 steps=  595 RMS= 0.73740E-03 Markov E=    -410.4261129     t=   255546.4
Qu      64944 E=     -410.4261211059 steps=  345 RMS= 0.95401E-03 Markov E=    -410.4261129     t=   255547.4
Qu      64945 E=     -406.4387138442 steps=  523 RMS= 0.90734E-03 Markov E=    -410.4261211     t=   255549.3
Qu      64946 E=     -396.1999595858 steps=  778 RMS= 0.71634E-03 Markov E=    -410.4261211     t=   255552.5
Qu      64947 E=     -398.7959513190 steps=  468 RMS= 0.84645E-03 Markov E=    -410.4261211     t=   255554.1
Qu      64948 E=     -388.0329991076 steps=  618 RMS= 0.95361E-03 Markov E=    -410.4261211     t=   255556.5
Qu      64949 E=     -406.4387230577 steps=  482 RMS= 0.83429E-03 Markov E=    -410.4261211     t=   255558.1
Qu      64950 E=     -406.4387034580 steps=  460 RMS= 0.84905E-03 Markov E=    -410.4261211     t=   255559.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      64951 E=     -410.4261237027 steps=  458 RMS= 0.89544E-03 Markov E=    -410.4261211     t=   255561.2
Qu      64952 E=     -406.4387029936 steps=  792 RMS= 0.63473E-03 Markov E=    -410.4261237     t=   255564.5
Qu      64953 E=     -406.4387356686 steps=  565 RMS= 0.90056E-03 Markov E=    -410.4261237     t=   255566.6
Qu      64954 E=     -394.3075455121 steps=  867 RMS= 0.96340E-03 Markov E=    -410.4261237     t=   255570.3
Qu      64955 E=     2925.9843426058 steps=  828 RMS= 0.97936E-03 Markov E=    -410.4261237     t=   255573.8
Qu      64956 E=     -410.4261254733 steps=  376 RMS= 0.97598E-03 Markov E=    -410.4261237     t=   255574.9
Qu      64957 E=     -410.4261042237 steps=  338 RMS= 0.95751E-03 Markov E=    -410.4261255     t=   255575.9
Qu      64958 E=     -406.4386923680 steps=  512 RMS= 0.90144E-03 Markov E=    -410.4261042     t=   255577.7
Qu      64959 E=     -398.7053973578 steps=  793 RMS= 0.85432E-03 Markov E=    -410.4261042     t=   255581.0
Qu      64960 E=     -389.6470977619 steps=  780 RMS= 0.86644E-03 Markov E=    -410.4261042     t=   255584.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64961  did not converge
Qu      64961 E=   407364.4787766097 steps= 6360 RMS= 0.35158E-02 Markov E=    -410.4261042     t=   255620.7
Qu      64962 E=     -406.4387109056 steps=  436 RMS= 0.90016E-03 Markov E=    -410.4261042     t=   255622.2
Qu      64963 E=     -394.0503070538 steps=  658 RMS= 0.82556E-03 Markov E=    -410.4261042     t=   255624.9
Qu      64964 E=     -406.4387041903 steps=  442 RMS= 0.95678E-03 Markov E=    -410.4261042     t=   255626.4
Qu      64965 E=     -387.7877487525 steps=  840 RMS= 0.95331E-03 Markov E=    -410.4261042     t=   255630.0
Qu      64966 E=     -400.9740385903 steps=  837 RMS= 0.78186E-03 Markov E=    -410.4261042     t=   255633.7
Qu      64967 E=     -410.4261094420 steps=  386 RMS= 0.87319E-03 Markov E=    -410.4261042     t=   255634.9
Qu      64968 E=     -385.0247711639 steps=  626 RMS= 0.98036E-03 Markov E=    -410.4261094     t=   255637.4
Qu      64969 E=     -406.3966663775 steps=  701 RMS= 0.98790E-03 Markov E=    -410.4261094     t=   255640.1
Qu      64970 E=     -391.9284891350 steps=  758 RMS= 0.90957E-03 Markov E=    -410.4261094     t=   255643.3
Qu      64971 E=     -406.4648508625 steps=  509 RMS= 0.95731E-03 Markov E=    -410.4261094     t=   255645.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64972  did not converge
Qu      64972 E=   406943.2113298536 steps= 7531 RMS= 0.41669E-02 Markov E=    -406.4648509     t=   255687.7
Qu      64973 E=     -392.7267768252 steps=  465 RMS= 0.95773E-03 Markov E=    -406.4648509     t=   255689.3
Qu      64974 E=     -406.4387106511 steps=  463 RMS= 0.59912E-03 Markov E=    -406.4648509     t=   255690.8
Qu      64975 E=     -406.4386940917 steps=  501 RMS= 0.98455E-03 Markov E=    -406.4387107     t=   255692.6
Qu      64976 E=     -383.9725566573 steps=  810 RMS= 0.87015E-03 Markov E=    -406.4386941     t=   255696.2
Qu      64977 E=     -400.9429942411 steps=  361 RMS= 0.99800E-03 Markov E=    -406.4386941     t=   255697.2
Qu      64978 E=     -406.4408264527 steps=  724 RMS= 0.61274E-03 Markov E=    -406.4386941     t=   255700.2
Qu      64979 E=     -410.4261249977 steps=  663 RMS= 0.99416E-03 Markov E=    -406.4408265     t=   255703.0
Qu      64980 E=     -404.5544868524 steps=  352 RMS= 0.96093E-03 Markov E=    -410.4261250     t=   255704.0
Qu      64981 E=     -410.4261002647 steps=  343 RMS= 0.96326E-03 Markov E=    -410.4261250     t=   255705.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64982  did not converge
Qu      64982 E=   418580.2714767420 steps= 5808 RMS= 0.13387E-01 Markov E=    -410.4261003     t=   255738.1
Qu      64983 E=     -410.4260891118 steps=  368 RMS= 0.88144E-03 Markov E=    -410.4261003     t=   255739.2
Qu      64984 E=     -390.4008842352 steps=  609 RMS= 0.90295E-03 Markov E=    -410.4260891     t=   255741.6
Qu      64985 E=     -406.4387074672 steps=  502 RMS= 0.87388E-03 Markov E=    -410.4260891     t=   255743.4
Qu      64986 E=     -410.4261201249 steps=  342 RMS= 0.98712E-03 Markov E=    -410.4260891     t=   255744.4
Qu      64987 E=     -389.6565003708 steps=  757 RMS= 0.72290E-03 Markov E=    -410.4261201     t=   255747.5
Qu      64988 E=     -410.4260962493 steps=  363 RMS= 0.89547E-03 Markov E=    -410.4261201     t=   255748.5
Qu      64989 E=     -405.5267936089 steps=  435 RMS= 0.99274E-03 Markov E=    -410.4260962     t=   255750.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   64990  did not converge
Qu      64990 E=   407364.4791897478 steps= 7616 RMS= 0.99123E-02 Markov E=    -410.4260962     t=   255793.9
Qu      64991 E=     -410.4261253374 steps=  337 RMS= 0.98805E-03 Markov E=    -410.4260962     t=   255794.9
Qu      64992 E=     -388.2658037131 steps=  545 RMS= 0.94583E-03 Markov E=    -410.4261253     t=   255796.8
Qu      64993 E=     -410.4261318314 steps=  433 RMS= 0.94098E-03 Markov E=    -410.4261253     t=   255798.2
Qu      64994 E=     -406.4345342986 steps=  708 RMS= 0.84759E-03 Markov E=    -410.4261318     t=   255801.1
Qu      64995 E=     -406.4387141638 steps=  468 RMS= 0.85872E-03 Markov E=    -410.4261318     t=   255802.7
Qu      64996 E=     -400.1286310383 steps=  584 RMS= 0.97462E-03 Markov E=    -410.4261318     t=   255805.0
Qu      64997 E=     -399.1992852323 steps=  706 RMS= 0.86901E-03 Markov E=    -410.4261318     t=   255808.0
Qu      64998 E=     -406.4387250711 steps=  707 RMS= 0.86803E-03 Markov E=    -410.4261318     t=   255811.0
Qu      64999 E=     -389.8386568316 steps=  889 RMS= 0.56805E-03 Markov E=    -410.4261318     t=   255814.9
Qu      65000 E=     -410.4261160242 steps=  417 RMS= 0.80308E-03 Markov E=    -410.4261318     t=   255816.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench   65001  did not converge
Qu      65001 E=  1063727.1751390080 steps=10000 RMS= 0.51171     Markov E=    -410.4261160     t=   255872.1
Qu      65002 E=     -408.9369300384 steps=  482 RMS= 0.79614E-03 Markov E=    -410.4261160     t=   255873.8
Qu      65003 E=     -410.4260969021 steps=  406 RMS= 0.90569E-03 Markov E=    -410.4261160     t=   255875.0
Qu      65004 E=     -399.9829775120 steps=  462 RMS= 0.98617E-03 Markov E=    -410.4260969     t=   255876.6
Qu      65005 E=     -411.0271453979 steps=  380 RMS= 0.97055E-03 Markov E=    -410.4260969     t=   255877.7
Qu      65006 E=     -411.0271642484 steps=  614 RMS= 0.74134E-03 Markov E=    -411.0271454     t=   255880.1
Qu      65007 E=     -411.0272597093 steps=  622 RMS= 0.66379E-03 Markov E=    -411.0271642     t=   255882.5
Qu      65008 E=     -411.0271963128 steps=  427 RMS= 0.97817E-03 Markov E=    -411.0272597     t=   255883.9
Qu      65009 E=     -401.0266214191 steps=  443 RMS= 0.87856E-03 Markov E=    -411.0271963     t=   255885.3
Qu      65010 E=     -411.0271897210 steps=  312 RMS= 0.89942E-03 Markov E=    -411.0271963     t=   255886.2
Qu      65011 E=     -411.0271651326 steps=  350 RMS= 0.86061E-03 Markov E=    -411.0271897     t=   255887.2
Qu      65012 E=     -378.9670910514 steps=  777 RMS= 0.92292E-03 Markov E=    -411.0271651     t=   255890.4
Qu      65013 E=     -382.0737560554 steps=  770 RMS= 0.85136E-03 Markov E=    -411.0271651     t=   255893.5
Qu      65014 E=     -411.0271862313 steps=  497 RMS= 0.96630E-03 Markov E=    -411.0271651     t=   255895.2
Qu      65015 E=     -398.6125628902 steps=  663 RMS= 0.97728E-03 Markov E=    -411.0271862     t=   255897.9
Qu      65016 E=     -411.0271657569 steps=  325 RMS= 0.97966E-03 Markov E=    -411.0271862     t=   255898.8
Qu      65017 E=     -411.0272729786 steps=  787 RMS= 0.68279E-03 Markov E=    -411.0271658     t=   255902.1
Qu      65018 E=     -400.3340402530 steps=  855 RMS= 0.58359E-03 Markov E=    -411.0272730     t=   255905.7
Qu      65019 E=     -411.0272065937 steps=  465 RMS= 0.94937E-03 Markov E=    -411.0272730     t=   255907.2
Qu      65020 E=     -386.6594685086 steps=  738 RMS= 0.96723E-03 Markov E=    -411.0272066     t=   255910.1
Qu      65021 E=     -385.4969478308 steps=  778 RMS= 0.68400E-03 Markov E=    -411.0272066     t=   255913.4
Qu      65022 E=     -401.5020097675 steps=  692 RMS= 0.57931E-03 Markov E=    -411.0272066     t=   255916.1
Qu      65023 E=     -406.5097573627 steps=  586 RMS= 0.60264E-03 Markov E=    -411.0272066     t=   255918.2
Qu      65024 E=     -406.4386955629 steps=  403 RMS= 0.95341E-03 Markov E=    -411.0272066     t=   255919.4
Qu      65025 E=     -389.9668399797 steps=  647 RMS= 0.77725E-03 Markov E=    -411.0272066     t=   255921.5
Qu      65026 E=     -406.0993985169 steps=  412 RMS= 0.91247E-03 Markov E=    -411.0272066     t=   255922.7
Qu      65027 E=     -406.0993971766 steps=  494 RMS= 0.99447E-03 Markov E=    -411.0272066     t=   255924.2
Qu      65028 E=     -406.0994057343 steps=  383 RMS= 0.88447E-03 Markov E=    -411.0272066     t=   255925.2
Qu      65029 E=     -411.0272047369 steps=  452 RMS= 0.83688E-03 Markov E=    -411.0272066     t=   255926.5
Qu      65030 E=     -393.6223514669 steps=  682 RMS= 0.73631E-03 Markov E=    -411.0272047     t=   255928.8
Qu      65031 E=     -398.8628584501 steps=  481 RMS= 0.78402E-03 Markov E=    -411.0272047     t=   255930.3
Qu      65032 E=     -394.2168576212 steps=  470 RMS= 0.82432E-03 Markov E=    -411.0272047     t=   255931.7
Qu      65033 E=     -403.7144618282 steps=  539 RMS= 0.87338E-03 Markov E=    -411.0272047     t=   255933.3
Qu      65034 E=     -410.6810430530 steps=  442 RMS= 0.99414E-03 Markov E=    -411.0272047     t=   255934.6
Qu      65035 E=     -410.6810520885 steps=  385 RMS= 0.95960E-03 Markov E=    -410.6810431     t=   255935.7
Qu      65036 E=     -389.1943232882 steps=  604 RMS= 0.97873E-03 Markov E=    -410.6810521     t=   255937.6
Qu      65037 E=     -410.6810581944 steps=  403 RMS= 0.87045E-03 Markov E=    -410.6810521     t=   255938.7
Qu      65038 E=     -405.5268142270 steps=  412 RMS= 0.87780E-03 Markov E=    -410.6810582     t=   255939.9
Qu      65039 E=     -406.0994565842 steps=  730 RMS= 0.77073E-03 Markov E=    -410.6810582     t=   255942.4
Qu      65040 E=     -410.6810657999 steps=  405 RMS= 0.91449E-03 Markov E=    -410.6810582     t=   255943.5
Qu      65041 E=     -405.8498012777 steps=  690 RMS= 0.69442E-03 Markov E=    -410.6810658     t=   255945.9
Qu      65042 E=     -405.8412590454 steps=  517 RMS= 0.81707E-03 Markov E=    -410.6810658     t=   255947.5
Qu      65043 E=     -400.5422727998 steps=  361 RMS= 0.99699E-03 Markov E=    -410.6810658     t=   255948.4
Qu      65044 E=     -406.0993756244 steps=  645 RMS= 0.89702E-03 Markov E=    -410.6810658     t=   255950.6
Qu      65045 E=     -394.0366089111 steps=  585 RMS= 0.87219E-03 Markov E=    -410.6810658     t=   255952.5
Qu      65046 E=     -405.8412360178 steps=  391 RMS= 0.98616E-03 Markov E=    -410.6810658     t=   255953.6
Qu      65047 E=     -384.8985970563 steps=  800 RMS= 0.83041E-03 Markov E=    -410.6810658     t=   255956.3
Qu      65048 E=     -410.6810522865 steps=  725 RMS= 0.79438E-03 Markov E=    -410.6810658     t=   255958.9
Qu      65049 E=   145934.4503062266 steps= 4224 RMS= 0.95774E-03 Markov E=    -410.6810523     t=   255976.3
Qu      65050 E=     -410.6810374550 steps=  390 RMS= 0.88700E-03 Markov E=    -410.6810523     t=   255977.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      65051 E=     -376.9983226703 steps=  668 RMS= 0.94080E-03 Markov E=    -410.6810375     t=   255979.6
Qu      65052 E=     -401.7019571024 steps=  425 RMS= 0.97065E-03 Markov E=    -410.6810375     t=   255980.8
Qu      65053 E=     -397.3796371799 steps=  671 RMS= 0.88947E-03 Markov E=    -410.6810375     t=   255983.1
WARNING - Quench   65054  did not converge
Qu      65054 E=  1014872.8992156480 steps=10000 RMS= 0.28212     Markov E=    -410.6810375     t=   256026.7
Qu      65055 E=     -410.6810430542 steps=  426 RMS= 0.84122E-03 Markov E=    -410.6810375     t=   256027.9
Qu      65056 E=     -406.0993870741 steps=  519 RMS= 0.87682E-03 Markov E=    -410.6810431     t=   256029.5
Qu      65057 E=     -402.3829949236 steps=  590 RMS= 0.78017E-03 Markov E=    -410.6810431     t=   256031.5
Qu      65058 E=     -410.6810606640 steps=  535 RMS= 0.94750E-03 Markov E=    -410.6810431     t=   256033.1
Qu      65059 E=     -405.8412650461 steps=  577 RMS= 0.70247E-03 Markov E=    -410.6810607     t=   256035.0
Qu      65060 E=     -397.2360763009 steps=  688 RMS= 0.76733E-03 Markov E=    -410.6810607     t=   256037.4
Qu      65061 E=     -409.3056843932 steps=  443 RMS= 0.94926E-03 Markov E=    -410.6810607     t=   256038.7
Qu      65062 E=     -410.6810639616 steps=  706 RMS= 0.85359E-03 Markov E=    -410.6810607     t=   256041.1
Qu      65063 E=     -399.6724760267 steps=  650 RMS= 0.82486E-03 Markov E=    -410.6810640     t=   256043.3
Qu      65064 E=     -410.6810375236 steps=  402 RMS= 0.83603E-03 Markov E=    -410.6810640     t=   256044.4
Qu      65065 E=     -405.8412811568 steps=  426 RMS= 0.60261E-03 Markov E=    -410.6810375     t=   256045.6
Qu      65066 E=     -390.3200632574 steps=  411 RMS= 0.91532E-03 Markov E=    -410.6810375     t=   256046.8
Qu      65067 E=     -401.7019669375 steps=  452 RMS= 0.83883E-03 Markov E=    -410.6810375     t=   256048.1
Qu      65068 E=     -389.7281238866 steps=  589 RMS= 0.94469E-03 Markov E=    -410.6810375     t=   256050.1
Qu      65069 E=     -400.8571952172 steps=  902 RMS= 0.94432E-03 Markov E=    -410.6810375     t=   256053.3
Qu      65070 E=     -384.6079745770 steps=  610 RMS= 0.97896E-03 Markov E=    -410.6810375     t=   256055.2
Qu      65071 E=     -410.6810305556 steps=  322 RMS= 0.98118E-03 Markov E=    -410.6810375     t=   256056.1
Qu      65072 E=     -410.6922583038 steps=  832 RMS= 0.93586E-03 Markov E=    -410.6810306     t=   256059.0
Qu      65073 E=     -410.6810311341 steps=  304 RMS= 0.99983E-03 Markov E=    -410.6922583     t=   256059.7
Qu      65074 E=     -410.6810171514 steps=  313 RMS= 0.91032E-03 Markov E=    -410.6810311     t=   256060.5
WARNING - Quench   65075  did not converge
Qu      65075 E=  2878739.6157193680 steps=10000 RMS=  7.7774     Markov E=    -410.6810172     t=   256105.6
Qu      65076 E=     -400.5423130720 steps=  347 RMS= 0.80151E-03 Markov E=    -410.6810172     t=   256106.5
Qu      65077 E=     -385.0653804200 steps=  610 RMS= 0.61148E-03 Markov E=    -410.6810172     t=   256108.4
Qu      65078 E=     2108.6185148055 steps=  706 RMS= 0.92081E-03 Markov E=    -410.6810172     t=   256110.9
Qu      65079 E=     -410.6810374574 steps=  379 RMS= 0.97152E-03 Markov E=    -410.6810172     t=   256111.9
Qu      65080 E=     -398.8261681320 steps=  552 RMS= 0.98092E-03 Markov E=    -410.6810375     t=   256113.7
Qu      65081 E=     -410.6810886484 steps=  730 RMS= 0.95647E-03 Markov E=    -410.6810375     t=   256116.2
Qu      65082 E=     -410.6810871385 steps=  944 RMS= 0.83196E-03 Markov E=    -410.6810886     t=   256119.7
Qu      65083 E=     -404.2539919713 steps=  373 RMS= 0.99989E-03 Markov E=    -410.6810871     t=   256120.7
Qu      65084 E=     -406.0995444633 steps=  693 RMS= 0.95625E-03 Markov E=    -410.6810871     t=   256123.1
Qu      65085 E=     -391.0153791323 steps=  740 RMS= 0.96996E-03 Markov E=    -410.6810871     t=   256125.6
Qu      65086 E=     -405.8412736217 steps=  436 RMS= 0.98985E-03 Markov E=    -410.6810871     t=   256126.9
Qu      65087 E=     -410.6810230425 steps=  315 RMS= 0.98303E-03 Markov E=    -410.6810871     t=   256127.7
Qu      65088 E=     -389.2645686706 steps=  682 RMS= 0.98378E-03 Markov E=    -410.6810230     t=   256130.0
Qu      65089 E=     -398.5929134568 steps=  410 RMS= 0.95413E-03 Markov E=    -410.6810230     t=   256131.2
Qu      65090 E=     -396.6708083473 steps=  594 RMS= 0.81221E-03 Markov E=    -410.6810230     t=   256133.1
Qu      65091 E=     -380.5026644958 steps=  880 RMS= 0.96754E-03 Markov E=    -410.6810230     t=   256136.3
Qu      65092 E=     -384.7959247720 steps=  673 RMS= 0.91506E-03 Markov E=    -410.6810230     t=   256138.6
Qu      65093 E=     -391.3646615595 steps=  578 RMS= 0.86981E-03 Markov E=    -410.6810230     t=   256140.4
Qu      65094 E=     -400.1704028989 steps=  525 RMS= 0.97751E-03 Markov E=    -410.6810230     t=   256142.1
Qu      65095 E=     -391.3514445875 steps=  814 RMS= 0.87293E-03 Markov E=    -410.6810230     t=   256145.0
Qu      65096 E=     -402.6256928063 steps=  558 RMS= 0.93032E-03 Markov E=    -410.6810230     t=   256146.7
Qu      65097 E=     -393.7691469639 steps=  743 RMS= 0.99308E-03 Markov E=    -410.6810230     t=   256149.3
Qu      65098 E=     -410.6810355506 steps=  378 RMS= 0.98015E-03 Markov E=    -410.6810230     t=   256150.4
Qu      65099 E=     -389.5147764847 steps=  580 RMS= 0.99891E-03 Markov E=    -410.6810356     t=   256152.3
Qu      65100 E=     -410.6810451072 steps=  332 RMS= 0.95641E-03 Markov E=    -410.6810356     t=   256153.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      65101 E=     -396.4744235884 steps=  571 RMS= 0.76621E-03 Markov E=    -410.6810451     t=   256155.1
Qu      65102 E=     -410.6810000585 steps=  328 RMS= 0.98399E-03 Markov E=    -410.6810451     t=   256155.9
Qu      65103 E=     -382.0399833252 steps=  528 RMS= 0.87703E-03 Markov E=    -410.6810001     t=   256157.6
Qu      65104 E=     -395.5178214011 steps=  520 RMS= 0.91897E-03 Markov E=    -410.6810001     t=   256159.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      65105 E=     -397.8130656633 steps=  808 RMS= 0.89788E-03 Markov E=    -410.6810001     t=   256162.6
Qu      65106 E=     -376.9092844299 steps=  805 RMS= 0.87243E-03 Markov E=    -410.6810001     t=   256165.4
Qu      65107 E=     -410.6810974592 steps=  638 RMS= 0.88945E-03 Markov E=    -410.6810001     t=   256167.5
Qu      65108 E=     -410.6810587331 steps=  612 RMS= 0.82458E-03 Markov E=    -410.6810975     t=   256169.5
Qu      65109 E=     -405.8412569516 steps=  440 RMS= 0.92811E-03 Markov E=    -410.6810587     t=   256170.8
Qu      65110 E=     -406.7321986083 steps=  667 RMS= 0.87065E-03 Markov E=    -410.6810587     t=   256173.1
Qu      65111 E=     -391.2059972704 steps=  565 RMS= 0.99156E-03 Markov E=    -410.6810587     t=   256174.8
Qu      65112 E=     -405.9850941496 steps=  731 RMS= 0.81507E-03 Markov E=    -410.6810587     t=   256177.3
Qu      65113 E=     -410.6810721296 steps=  800 RMS= 0.91642E-03 Markov E=    -410.6810587     t=   256180.2
Qu      65114 E=     -410.6810372053 steps=  340 RMS= 0.89178E-03 Markov E=    -410.6810721     t=   256181.1
Qu      65115 E=     -385.0435896219 steps=  691 RMS= 0.79693E-03 Markov E=    -410.6810372     t=   256183.3
Qu      65116 E=     -410.6810581213 steps=  484 RMS= 0.91461E-03 Markov E=    -410.6810372     t=   256184.7
Qu      65117 E=     -405.8412319272 steps=  426 RMS= 0.98521E-03 Markov E=    -410.6810581     t=   256186.0
Qu      65118 E=     -406.0993630279 steps=  529 RMS= 0.88638E-03 Markov E=    -410.6810581     t=   256187.6
Qu      65119 E=     -385.4135735492 steps=  493 RMS= 0.97204E-03 Markov E=    -410.6810581     t=   256189.0
Qu      65120 E=     4460.1757619313 steps=  860 RMS= 0.99369E-03 Markov E=    -410.6810581     t=   256192.1
Qu      65121 E=     -410.6810431859 steps=  358 RMS= 0.98273E-03 Markov E=    -410.6810581     t=   256193.1
Qu      65122 E=     -405.8412804268 steps=  585 RMS= 0.81813E-03 Markov E=    -410.6810432     t=   256194.9
Qu      65123 E=     -405.8412521773 steps=  440 RMS= 0.83755E-03 Markov E=    -410.6810432     t=   256196.2
Qu      65124 E=     -400.1704084024 steps=  430 RMS= 0.92073E-03 Markov E=    -410.6810432     t=   256197.5
Qu      65125 E=     -391.1343650026 steps= 1395 RMS= 0.90651E-03 Markov E=    -410.6810432     t=   256202.9
Qu      65126 E=     -408.0308167241 steps=  422 RMS= 0.84708E-03 Markov E=    -410.6810432     t=   256204.1
Qu      65127 E=     -406.1000692136 steps=  552 RMS= 0.67135E-03 Markov E=    -410.6810432     t=   256205.8
Qu      65128 E=     -410.6810568266 steps=  415 RMS= 0.70686E-03 Markov E=    -410.6810432     t=   256207.0
Qu      65129 E=     -392.2163756738 steps=  635 RMS= 0.86100E-03 Markov E=    -410.6810568     t=   256209.1
Qu      65130 E=     -403.0689302985 steps=  447 RMS= 0.99988E-03 Markov E=    -410.6810568     t=   256210.4
Qu      65131 E=     -410.6810438146 steps=  363 RMS= 0.93138E-03 Markov E=    -410.6810568     t=   256211.3
Qu      65132 E=     -405.8412637248 steps=  399 RMS= 0.93738E-03 Markov E=    -410.6810438     t=   256212.5
Qu      65133 E=     -410.6810312777 steps=  710 RMS= 0.88216E-03 Markov E=    -410.6810438     t=   256214.9
Qu      65134 E=     -394.7745306248 steps=  595 RMS= 0.91878E-03 Markov E=    -410.6810313     t=   256216.9
Qu      65135 E=     -410.6810377179 steps=  364 RMS= 0.99891E-03 Markov E=    -410.6810313     t=   256217.9
Qu      65136 E=     -408.7488834492 steps=  645 RMS= 0.76754E-03 Markov E=    -410.6810377     t=   256220.1
Qu      65137 E=     -389.6195693415 steps=  506 RMS= 0.62657E-03 Markov E=    -410.6810377     t=   256221.6
Qu      65138 E=     -400.6828046143 steps=  600 RMS= 0.90811E-03 Markov E=    -410.6810377     t=   256223.6
Qu      65139 E=     -407.6237187760 steps=  456 RMS= 0.69947E-03 Markov E=    -410.6810377     t=   256224.9
Qu      65140 E=     2933.8970591620 steps=  882 RMS= 0.83825E-03 Markov E=    -410.6810377     t=   256228.0
Qu      65141 E=     -392.0511016796 steps=  673 RMS= 0.79995E-03 Markov E=    -410.6810377     t=   256230.3
Qu      65142 E=     -390.3598276347 steps=  726 RMS= 0.90611E-03 Markov E=    -410.6810377     t=   256232.9
Qu      65143 E=     -405.8545879466 steps=  682 RMS= 0.81308E-03 Markov E=    -410.6810377     t=   256235.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65144  did not converge
Qu      65144 E=   407364.2552790371 steps= 5820 RMS= 0.68398E-02 Markov E=    -410.6810377     t=   256261.3
Qu      65145 E=     -405.8412233367 steps=  440 RMS= 0.98573E-03 Markov E=    -410.6810377     t=   256262.6
Qu      65146 E=     -406.1093422873 steps=  525 RMS= 0.96571E-03 Markov E=    -410.6810377     t=   256264.3
Qu      65147 E=     -410.6965957110 steps=  856 RMS= 0.68542E-03 Markov E=    -410.6810377     t=   256267.3
Qu      65148 E=     -410.6810544929 steps=  345 RMS= 0.82128E-03 Markov E=    -410.6965957     t=   256268.2
Qu      65149 E=     -405.8512144377 steps=  711 RMS= 0.83196E-03 Markov E=    -410.6810545     t=   256270.7
Qu      65150 E=     -405.8412669419 steps=  515 RMS= 0.78254E-03 Markov E=    -410.6810545     t=   256272.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      65151 E=     -406.0995173330 steps=  684 RMS= 0.92581E-03 Markov E=    -410.6810545     t=   256274.6
Qu      65152 E=     -396.3301228311 steps=  401 RMS= 0.80845E-03 Markov E=    -410.6810545     t=   256275.7
Qu      65153 E=     -398.8308849869 steps=  388 RMS= 0.92635E-03 Markov E=    -410.6810545     t=   256276.8
Qu      65154 E=     -410.6810668737 steps=  576 RMS= 0.97879E-03 Markov E=    -410.6810545     t=   256278.7
Qu      65155 E=     -410.6810356672 steps=  380 RMS= 0.85418E-03 Markov E=    -410.6810669     t=   256279.7
Qu      65156 E=     -394.0944457733 steps=  724 RMS= 0.77130E-03 Markov E=    -410.6810357     t=   256282.2
Qu      65157 E=     -405.8413498425 steps=  605 RMS= 0.95311E-03 Markov E=    -410.6810357     t=   256284.1
Qu      65158 E=     -405.8412736734 steps=  524 RMS= 0.90351E-03 Markov E=    -410.6810357     t=   256285.8
Qu      65159 E=     -405.8412777188 steps=  415 RMS= 0.81182E-03 Markov E=    -410.6810357     t=   256287.0
Qu      65160 E=     -395.2308104902 steps=  648 RMS= 0.78276E-03 Markov E=    -410.6810357     t=   256289.2
Qu      65161 E=     -394.2853035030 steps=  475 RMS= 0.98244E-03 Markov E=    -410.6810357     t=   256290.6
Qu      65162 E=     -395.8593781712 steps=  607 RMS= 0.97676E-03 Markov E=    -410.6810357     t=   256292.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65163  did not converge
Qu      65163 E=   418574.5983550755 steps= 5208 RMS= 0.31496E-02 Markov E=    -410.6810357     t=   256316.3
Qu      65164 E=     -405.8412462735 steps=  409 RMS= 0.92557E-03 Markov E=    -410.6810357     t=   256317.5
Qu      65165 E=     -410.6810546298 steps=  334 RMS= 0.73912E-03 Markov E=    -410.6810357     t=   256318.4
Qu      65166 E=     -392.1236161361 steps=  670 RMS= 0.86265E-03 Markov E=    -410.6810546     t=   256320.7
Qu      65167 E=     -388.8783581805 steps=  617 RMS= 0.66419E-03 Markov E=    -410.6810546     t=   256322.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65168  did not converge
Qu      65168 E=   407368.8792306514 steps= 7896 RMS= 0.77790E-02 Markov E=    -410.6810546     t=   256359.3
Qu      65169 E=     -388.6699819139 steps=  645 RMS= 0.87604E-03 Markov E=    -410.6810546     t=   256361.5
Qu      65170 E=     -378.3740634353 steps=  528 RMS= 0.87411E-03 Markov E=    -410.6810546     t=   256363.1
Qu      65171 E=     -385.0133827118 steps=  835 RMS= 0.97562E-03 Markov E=    -410.6810546     t=   256366.1
Qu      65172 E=     -410.6810424596 steps=  349 RMS= 0.89565E-03 Markov E=    -410.6810546     t=   256367.0
Qu      65173 E=     -410.6810575690 steps=  517 RMS= 0.82931E-03 Markov E=    -410.6810425     t=   256368.6
Qu      65174 E=     -410.6810543901 steps=  400 RMS= 0.89394E-03 Markov E=    -410.6810576     t=   256369.7
Qu      65175 E=     -410.6810091123 steps=  822 RMS= 0.91735E-03 Markov E=    -410.6810544     t=   256372.7
Qu      65176 E=     -410.6810552837 steps=  356 RMS= 0.63677E-03 Markov E=    -410.6810091     t=   256373.6
Qu      65177 E=     -410.6810415447 steps=  340 RMS= 0.87483E-03 Markov E=    -410.6810553     t=   256374.5
Qu      65178 E=     -400.3286013896 steps=  899 RMS= 0.95229E-03 Markov E=    -410.6810415     t=   256377.8
Qu      65179 E=     -399.6659909613 steps=  776 RMS= 0.93870E-03 Markov E=    -410.6810415     t=   256380.6
Qu      65180 E=     -405.8412690755 steps=  372 RMS= 0.90542E-03 Markov E=    -410.6810415     t=   256381.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65181  did not converge
Qu      65181 E=     -409.0774095222 steps=  988 RMS= 0.16437     Markov E=    -410.6810415     t=   256385.4
Qu      65182 E=     -394.0523582982 steps=  542 RMS= 0.98426E-03 Markov E=    -409.0774095     t=   256387.1
Qu      65183 E=     -410.6810671698 steps=  422 RMS= 0.77707E-03 Markov E=    -409.0774095     t=   256388.2
Qu      65184 E=     -410.6810480427 steps=  402 RMS= 0.89420E-03 Markov E=    -410.6810672     t=   256389.4
Qu      65185 E=     -410.6810298558 steps=  621 RMS= 0.94108E-03 Markov E=    -410.6810480     t=   256391.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65186  did not converge
Qu      65186 E=   401902.5409557685 steps= 4995 RMS= 0.62971E-02 Markov E=    -410.6810299     t=   256414.1
Qu      65187 E=     -410.6807377854 steps=  659 RMS= 0.97765E-03 Markov E=    -410.6810299     t=   256416.4
Qu      65188 E=     -404.9507122973 steps=  833 RMS= 0.81862E-03 Markov E=    -410.6807378     t=   256419.2
Qu      65189 E=     -389.6316770245 steps=  706 RMS= 0.88133E-03 Markov E=    -410.6807378     t=   256421.7
Qu      65190 E=     -410.6810440567 steps=  470 RMS= 0.86543E-03 Markov E=    -410.6807378     t=   256423.0
Qu      65191 E=     -406.1059995948 steps=  749 RMS= 0.64408E-03 Markov E=    -410.6810441     t=   256425.7
Qu      65192 E=     -410.6810517754 steps=  430 RMS= 0.99488E-03 Markov E=    -410.6810441     t=   256426.9
Qu      65193 E=     -387.0021063051 steps=  730 RMS= 0.96385E-03 Markov E=    -410.6810518     t=   256429.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65194  did not converge
Qu      65194 E=     -363.4071492591 steps=  992 RMS= 0.51841E-01 Markov E=    -410.6810518     t=   256433.3
Qu      65195 E=     -403.2733783076 steps=  803 RMS= 0.99839E-03 Markov E=    -410.6810518     t=   256436.2
Qu      65196 E=     -410.6809862263 steps=  498 RMS= 0.93182E-03 Markov E=    -410.6810518     t=   256437.7
Qu      65197 E=     -392.8087179246 steps= 1198 RMS= 0.92421E-03 Markov E=    -410.6809862     t=   256442.4
Qu      65198 E=     -406.0993931645 steps=  458 RMS= 0.98161E-03 Markov E=    -410.6809862     t=   256443.7
Qu      65199 E=     -403.4335294304 steps=  726 RMS= 0.94084E-03 Markov E=    -410.6809862     t=   256446.3
Qu      65200 E=     -387.2630329263 steps=  573 RMS= 0.95609E-03 Markov E=    -410.6809862     t=   256448.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      65201 E=     -400.5423119712 steps=  467 RMS= 0.91139E-03 Markov E=    -410.6809862     t=   256449.5
Qu      65202 E=     -401.0556258496 steps=  443 RMS= 0.82064E-03 Markov E=    -410.6809862     t=   256450.9
Qu      65203 E=     -410.7942258753 steps=  830 RMS= 0.74228E-03 Markov E=    -410.6809862     t=   256453.8
Qu      65204 E=     2917.0492359888 steps=  849 RMS= 0.76891E-03 Markov E=    -410.7942259     t=   256456.8
Qu      65205 E=     3277.5077758956 steps=  651 RMS= 0.93780E-03 Markov E=    -410.7942259     t=   256459.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65206  did not converge
Qu      65206 E=   407367.4885004466 steps= 5347 RMS= 0.77308E-02 Markov E=    -410.7942259     t=   256483.2
Qu      65207 E=     -410.6810596855 steps=  485 RMS= 0.83093E-03 Markov E=    -410.7942259     t=   256484.7
WARNING - Quench   65208  did not converge
Qu      65208 E=  1010182.4354844710 steps=10000 RMS=  2.7623     Markov E=    -410.6810597     t=   256529.4
Qu      65209 E=     -406.0993733031 steps=  486 RMS= 0.87617E-03 Markov E=    -410.6810597     t=   256530.9
Qu      65210 E=     -405.8412611077 steps=  456 RMS= 0.96265E-03 Markov E=    -410.6810597     t=   256532.2
Qu      65211 E=     -386.1390563041 steps=  674 RMS= 0.94599E-03 Markov E=    -410.6810597     t=   256534.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65212  did not converge
Qu      65212 E=   557864.4462762063 steps= 7543 RMS= 0.78147E-02 Markov E=    -410.6810597     t=   256569.3
Qu      65213 E=     -402.0886858814 steps=  706 RMS= 0.96733E-03 Markov E=    -410.6810597     t=   256571.8
Qu      65214 E=     -385.3731777598 steps=  674 RMS= 0.92996E-03 Markov E=    -410.6810597     t=   256574.1
Qu      65215 E=     -381.5231889091 steps= 1033 RMS= 0.89443E-03 Markov E=    -410.6810597     t=   256577.9
Qu      65216 E=   147630.3883580564 steps= 5113 RMS= 0.98175E-03 Markov E=    -410.6810597     t=   256600.7
Qu      65217 E=     -398.7142618161 steps=  438 RMS= 0.78389E-03 Markov E=    -410.6810597     t=   256601.9
Qu      65218 E=     -405.8412789064 steps=  411 RMS= 0.82015E-03 Markov E=    -410.6810597     t=   256603.1
WARNING - Quench   65219  did not converge
Qu      65219 E=   971912.0847761605 steps=10000 RMS= 0.88788     Markov E=    -410.6810597     t=   256647.1
Qu      65220 E=     -410.6810272676 steps=  340 RMS= 0.99348E-03 Markov E=    -410.6810597     t=   256648.0
Qu      65221 E=     -388.5719272945 steps=  586 RMS= 0.91213E-03 Markov E=    -410.6810273     t=   256649.9
Qu      65222 E=     -410.6810498322 steps=  393 RMS= 0.94077E-03 Markov E=    -410.6810273     t=   256651.0
Qu      65223 E=     -410.6810372716 steps=  653 RMS= 0.59828E-03 Markov E=    -410.6810498     t=   256653.2
Qu      65224 E=     -389.5801911874 steps=  702 RMS= 0.82253E-03 Markov E=    -410.6810373     t=   256655.7
Qu      65225 E=     -410.6810088222 steps=  364 RMS= 0.97546E-03 Markov E=    -410.6810373     t=   256656.6
Qu      65226 E=     -403.4334902010 steps=  680 RMS= 0.90955E-03 Markov E=    -410.6810088     t=   256659.0
Qu      65227 E=     -410.6810439533 steps=  360 RMS= 0.77812E-03 Markov E=    -410.6810088     t=   256660.0
Qu      65228 E=     -405.8484746116 steps=  536 RMS= 0.88037E-03 Markov E=    -410.6810440     t=   256661.6
Qu      65229 E=     -410.6810431286 steps=  388 RMS= 0.71262E-03 Markov E=    -410.6810440     t=   256662.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65230  did not converge
Qu      65230 E=  1644845.4224467940 steps= 8421 RMS= 0.36587E-01 Markov E=    -410.6810431     t=   256700.5
Qu      65231 E=     -410.6810548931 steps=  860 RMS= 0.72462E-03 Markov E=    -410.6810431     t=   256703.6
Qu      65232 E=     -410.6810593592 steps=  393 RMS= 0.98278E-03 Markov E=    -410.6810549     t=   256704.7
Qu      65233 E=     -410.6810472682 steps=  414 RMS= 0.98140E-03 Markov E=    -410.6810594     t=   256705.9
Qu      65234 E=     -410.6810488294 steps=  385 RMS= 0.88989E-03 Markov E=    -410.6810473     t=   256706.9
Qu      65235 E=     -410.6810593669 steps=  385 RMS= 0.79800E-03 Markov E=    -410.6810488     t=   256708.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65236  did not converge
Qu      65236 E=   563060.4290438874 steps= 6060 RMS= 0.12836E-01 Markov E=    -410.6810594     t=   256735.4
Qu      65237 E=     -411.0272080716 steps=  653 RMS= 0.86475E-03 Markov E=    -410.6810594     t=   256737.6
Qu      65238 E=     -404.1214727871 steps=  891 RMS= 0.93724E-03 Markov E=    -411.0272081     t=   256740.7
Qu      65239 E=     -390.9263648235 steps=  829 RMS= 0.98169E-03 Markov E=    -411.0272081     t=   256743.7
Qu      65240 E=     -406.0993704383 steps=  462 RMS= 0.91527E-03 Markov E=    -411.0272081     t=   256745.0
Qu      65241 E=     -411.0271597380 steps=  308 RMS= 0.99484E-03 Markov E=    -411.0272081     t=   256745.8
Qu      65242 E=     -407.9359433616 steps=  410 RMS= 0.96764E-03 Markov E=    -411.0271597     t=   256746.9
Qu      65243 E=     -385.4295983352 steps=  581 RMS= 0.97064E-03 Markov E=    -407.9359434     t=   256748.7
Qu      65244 E=     -396.0505460082 steps=  378 RMS= 0.89387E-03 Markov E=    -407.9359434     t=   256749.8
Qu      65245 E=     -407.9359551201 steps=  505 RMS= 0.85437E-03 Markov E=    -407.9359434     t=   256751.3
Qu      65246 E=     -395.5537739449 steps=  467 RMS= 0.76533E-03 Markov E=    -407.9359551     t=   256752.7
Qu      65247 E=     -392.4288239839 steps=  593 RMS= 0.97920E-03 Markov E=    -407.9359551     t=   256754.7
Qu      65248 E=     -401.2101057539 steps=  345 RMS= 0.87035E-03 Markov E=    -407.9359551     t=   256755.6
Qu      65249 E=     -383.8574197251 steps=  571 RMS= 0.86140E-03 Markov E=    -407.9359551     t=   256757.3
Qu      65250 E=     -394.2078031946 steps=  763 RMS= 0.93098E-03 Markov E=    -407.9359551     t=   256760.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      65251 E=     -397.5960491310 steps=  469 RMS= 0.98832E-03 Markov E=    -407.9359551     t=   256761.3
Qu      65252 E=     -384.4711036798 steps=  580 RMS= 0.79244E-03 Markov E=    -407.9359551     t=   256763.2
Qu      65253 E=     -394.8009310098 steps=  767 RMS= 0.86065E-03 Markov E=    -407.9359551     t=   256765.9
Qu      65254 E=     -387.2749882553 steps=  554 RMS= 0.98876E-03 Markov E=    -407.9359551     t=   256767.7
Qu      65255 E=     -399.9169341328 steps=  614 RMS= 0.95984E-03 Markov E=    -407.9359551     t=   256769.6
Qu      65256 E=     -395.2897447941 steps=  523 RMS= 0.85307E-03 Markov E=    -407.9359551     t=   256771.3
Qu      65257 E=     -399.3145226314 steps=  492 RMS= 0.72249E-03 Markov E=    -407.9359551     t=   256772.7
Qu      65258 E=     -398.2848023327 steps=  717 RMS= 0.95733E-03 Markov E=    -407.9359551     t=   256775.2
Qu      65259 E=     -392.3231766945 steps=  670 RMS= 0.64312E-03 Markov E=    -407.9359551     t=   256777.5
Qu      65260 E=     -407.9359493136 steps=  391 RMS= 0.93412E-03 Markov E=    -407.9359551     t=   256778.6
Qu      65261 E=     -399.6299748791 steps=  551 RMS= 0.96564E-03 Markov E=    -407.9359493     t=   256780.3
Qu      65262 E=     -370.6676419257 steps=  617 RMS= 0.98257E-03 Markov E=    -407.9359493     t=   256782.3
Qu      65263 E=     -407.9359435553 steps=  396 RMS= 0.98648E-03 Markov E=    -407.9359493     t=   256783.4
Qu      65264 E=     -407.9400946305 steps=  574 RMS= 0.80823E-03 Markov E=    -407.9359436     t=   256785.2
Qu      65265 E=     -407.0690050174 steps=  470 RMS= 0.95833E-03 Markov E=    -407.9400946     t=   256786.6
Qu      65266 E=     -402.1366861977 steps=  504 RMS= 0.83858E-03 Markov E=    -407.9400946     t=   256788.1
Qu      65267 E=     -390.6775673839 steps=  691 RMS= 0.90733E-03 Markov E=    -407.9400946     t=   256790.4
Qu      65268 E=     -399.9269096524 steps=  749 RMS= 0.75458E-03 Markov E=    -407.9400946     t=   256793.1
Qu      65269 E=     -407.9359514187 steps=  366 RMS= 0.95920E-03 Markov E=    -407.9400946     t=   256794.1
Qu      65270 E=     -407.9359633161 steps=  480 RMS= 0.91251E-03 Markov E=    -407.9359514     t=   256795.5
Qu      65271 E=     -374.2176361711 steps=  738 RMS= 0.93744E-03 Markov E=    -407.9359633     t=   256798.1
Qu      65272 E=     -407.9359557277 steps=  549 RMS= 0.82399E-03 Markov E=    -407.9359633     t=   256799.9
Qu      65273 E=     -391.0809621113 steps=  514 RMS= 0.97801E-03 Markov E=    -407.9359557     t=   256801.4
Qu      65274 E=     -399.9268834918 steps=  763 RMS= 0.94620E-03 Markov E=    -407.9359557     t=   256804.1
Qu      65275 E=     -394.3517940147 steps=  767 RMS= 0.95117E-03 Markov E=    -407.9359557     t=   256806.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65276  did not converge
Qu      65276 E=   942177.7266968169 steps= 9713 RMS= 0.14719E-01 Markov E=    -407.9359557     t=   256850.7
Qu      65277 E=     -407.9359598704 steps=  380 RMS= 0.93852E-03 Markov E=    -407.9359557     t=   256851.7
Qu      65278 E=     -407.9359237495 steps=  368 RMS= 0.92642E-03 Markov E=    -407.9359599     t=   256852.7
Qu      65279 E=     -399.9269615698 steps= 1072 RMS= 0.90885E-03 Markov E=    -407.9359237     t=   256856.5
Qu      65280 E=     -397.1468858625 steps=  389 RMS= 0.88664E-03 Markov E=    -407.9359237     t=   256857.6
Qu      65281 E=     -396.6378748890 steps=  584 RMS= 0.83090E-03 Markov E=    -407.9359237     t=   256859.5
Qu      65282 E=     -398.6025425211 steps=  495 RMS= 0.89333E-03 Markov E=    -407.9359237     t=   256861.0
Qu      65283 E=     -394.8009030504 steps=  830 RMS= 0.97944E-03 Markov E=    -407.9359237     t=   256863.9
Qu      65284 E=     -387.1936445461 steps=  742 RMS= 0.97088E-03 Markov E=    -407.9359237     t=   256866.5
Qu      65285 E=     -394.5495034196 steps=  721 RMS= 0.47133E-03 Markov E=    -407.9359237     t=   256868.9
Qu      65286 E=     -407.9359517807 steps=  499 RMS= 0.81615E-03 Markov E=    -407.9359237     t=   256870.5
Qu      65287 E=     -367.8536322414 steps=  743 RMS= 0.98378E-03 Markov E=    -407.9359518     t=   256873.1
Qu      65288 E=     -388.1613910813 steps=  733 RMS= 0.85887E-03 Markov E=    -407.9359518     t=   256875.6
Qu      65289 E=     -390.3181391176 steps= 1061 RMS= 0.99421E-03 Markov E=    -407.9359518     t=   256879.5
Qu      65290 E=     -407.5561738471 steps=  798 RMS= 0.97067E-03 Markov E=    -407.9359518     t=   256882.4
Qu      65291 E=     -398.6025031357 steps=  508 RMS= 0.92901E-03 Markov E=    -407.9359518     t=   256883.9
Qu      65292 E=     2962.1019267610 steps=  703 RMS= 0.98779E-03 Markov E=    -407.9359518     t=   256886.4
Qu      65293 E=     -403.4392852367 steps=  477 RMS= 0.89432E-03 Markov E=    -407.9359518     t=   256887.8
Qu      65294 E=     -380.5736605446 steps=  565 RMS= 0.96098E-03 Markov E=    -407.9359518     t=   256889.6
Qu      65295 E=     -395.7026332348 steps=  494 RMS= 0.95779E-03 Markov E=    -407.9359518     t=   256891.1
Qu      65296 E=     -394.1041268720 steps=  771 RMS= 0.81241E-03 Markov E=    -407.9359518     t=   256893.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65297  did not converge
Qu      65297 E=   407368.2549045849 steps= 5468 RMS= 0.32708E-02 Markov E=    -407.9359518     t=   256918.6
Qu      65298 E=     -383.6491543851 steps=  722 RMS= 0.92818E-03 Markov E=    -407.9359518     t=   256921.0
Qu      65299 E=     -390.2528751860 steps=  439 RMS= 0.96549E-03 Markov E=    -407.9359518     t=   256922.3
Qu      65300 E=     2108.7457042336 steps=  579 RMS= 0.94841E-03 Markov E=    -407.9359518     t=   256924.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      65301 E=     -407.9359176180 steps=  434 RMS= 0.94872E-03 Markov E=    -407.9359518     t=   256925.4
Qu      65302 E=     -407.9359401212 steps=  432 RMS= 0.87807E-03 Markov E=    -407.9359176     t=   256926.6
Qu      65303 E=     -399.6299791228 steps=  578 RMS= 0.95303E-03 Markov E=    -407.9359401     t=   256928.5
Qu      65304 E=     -398.5928254141 steps=  653 RMS= 0.97032E-03 Markov E=    -407.9359401     t=   256930.6
Qu      65305 E=     -399.9269107160 steps=  525 RMS= 0.97717E-03 Markov E=    -407.9359401     t=   256932.2
Qu      65306 E=     -400.4148981703 steps=  395 RMS= 0.96661E-03 Markov E=    -407.9359401     t=   256933.3
Qu      65307 E=     -399.6299667668 steps=  600 RMS= 0.94397E-03 Markov E=    -407.9359401     t=   256935.3
Qu      65308 E=     -407.9359563789 steps=  374 RMS= 0.99430E-03 Markov E=    -407.9359401     t=   256936.3
Qu      65309 E=     -395.9895613046 steps=  666 RMS= 0.93654E-03 Markov E=    -407.9359564     t=   256938.6
Qu      65310 E=     -399.6299104540 steps=  360 RMS= 0.75520E-03 Markov E=    -407.9359564     t=   256939.5
Qu      65311 E=     -392.7572655488 steps=  593 RMS= 0.98466E-03 Markov E=    -407.9359564     t=   256941.4
Qu      65312 E=     -388.6130101056 steps=  566 RMS= 0.84584E-03 Markov E=    -407.9359564     t=   256943.2
Qu      65313 E=     -398.6025420057 steps=  540 RMS= 0.77790E-03 Markov E=    -407.9359564     t=   256944.9
Qu      65314 E=     -407.9359651961 steps=  429 RMS= 0.90710E-03 Markov E=    -407.9359564     t=   256946.1
Qu      65315 E=     -399.6299794908 steps=  530 RMS= 0.86824E-03 Markov E=    -407.9359652     t=   256947.7
Qu      65316 E=     -398.6025153617 steps=  458 RMS= 0.87295E-03 Markov E=    -407.9359652     t=   256949.1
Qu      65317 E=     -399.5873756173 steps=  546 RMS= 0.87810E-03 Markov E=    -407.9359652     t=   256950.8
Qu      65318 E=     -407.9359369685 steps=  362 RMS= 0.72915E-03 Markov E=    -407.9359652     t=   256951.7
Qu      65319 E=     -396.6378755639 steps=  670 RMS= 0.58208E-03 Markov E=    -407.9359370     t=   256954.0
Qu      65320 E=     -384.9593704168 steps= 1108 RMS= 0.58222E-03 Markov E=    -407.9359370     t=   256958.1
Qu      65321 E=     -407.9356874570 steps=  624 RMS= 0.88496E-03 Markov E=    -407.9359370     t=   256960.2
Qu      65322 E=     -372.6893867198 steps=  530 RMS= 0.96444E-03 Markov E=    -407.9356875     t=   256961.8
Qu      65323 E=     -407.9359190367 steps=  449 RMS= 0.91490E-03 Markov E=    -407.9356875     t=   256963.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65324  did not converge
Qu      65324 E=   418586.6010944120 steps= 6741 RMS= 0.50909E-02 Markov E=    -407.9359190     t=   256993.3
Qu      65325 E=     -407.9359253260 steps=  400 RMS= 0.96609E-03 Markov E=    -407.9359190     t=   256994.4
Qu      65326 E=     -397.5957158618 steps=  995 RMS= 0.71853E-03 Markov E=    -407.9359253     t=   256998.2
Qu      65327 E=     -407.9359437520 steps=  404 RMS= 0.82023E-03 Markov E=    -407.9359253     t=   256999.3
Qu      65328 E=     -398.6025341671 steps=  576 RMS= 0.99672E-03 Markov E=    -407.9359438     t=   257001.1
Qu      65329 E=     -407.9359559898 steps=  370 RMS= 0.97458E-03 Markov E=    -407.9359438     t=   257002.1
Qu      65330 E=     -407.9359588184 steps=  366 RMS= 0.90680E-03 Markov E=    -407.9359560     t=   257003.1
Qu      65331 E=     -399.9269320583 steps=  645 RMS= 0.98923E-03 Markov E=    -407.9359588     t=   257005.3
Qu      65332 E=     -394.3034835466 steps=  587 RMS= 0.90116E-03 Markov E=    -407.9359588     t=   257007.2
Qu      65333 E=     -393.9499734232 steps=  605 RMS= 0.96133E-03 Markov E=    -407.9359588     t=   257009.1
Qu      65334 E=     -399.9269177744 steps=  481 RMS= 0.90678E-03 Markov E=    -407.9359588     t=   257010.6
Qu      65335 E=     -398.6025486897 steps=  546 RMS= 0.85829E-03 Markov E=    -407.9359588     t=   257012.3
Qu      65336 E=     -407.9359139981 steps=  411 RMS= 0.97149E-03 Markov E=    -407.9359588     t=   257013.5
Qu      65337 E=     -396.6379101619 steps=  732 RMS= 0.53896E-03 Markov E=    -407.9359140     t=   257016.0
Qu      65338 E=     -407.9400194982 steps=  820 RMS= 0.83021E-03 Markov E=    -407.9359140     t=   257019.0
Qu      65339 E=     -403.6747989866 steps=  385 RMS= 0.97954E-03 Markov E=    -407.9400195     t=   257020.0
Qu      65340 E=     -396.8909596557 steps=  920 RMS= 0.85494E-03 Markov E=    -407.9400195     t=   257023.3
Qu      65341 E=     -407.9359280629 steps=  367 RMS= 0.86375E-03 Markov E=    -407.9400195     t=   257024.2
Qu      65342 E=     -398.6025363231 steps=  568 RMS= 0.97639E-03 Markov E=    -407.9359281     t=   257026.0
Qu      65343 E=     -399.6299667926 steps=  837 RMS= 0.91436E-03 Markov E=    -407.9359281     t=   257029.0
Qu      65344 E=     -393.5879814085 steps=  884 RMS= 0.89310E-03 Markov E=    -407.9359281     t=   257032.2
WARNING - Quench   65345  did not converge
Qu      65345 E=  1014863.6768558990 steps=10000 RMS= 0.87992     Markov E=    -407.9359281     t=   257077.7
Qu      65346 E=     -386.4319087422 steps=  550 RMS= 0.82855E-03 Markov E=    -407.9359281     t=   257079.4
Qu      65347 E=     -407.9359174782 steps=  386 RMS= 0.78524E-03 Markov E=    -407.9359281     t=   257080.4
Qu      65348 E=     -392.3771054221 steps=  584 RMS= 0.83755E-03 Markov E=    -407.9359175     t=   257082.3
Qu      65349 E=     -407.9359566356 steps=  458 RMS= 0.96099E-03 Markov E=    -407.9359175     t=   257083.6
Qu      65350 E=     -408.0370542935 steps=  971 RMS= 0.95728E-03 Markov E=    -407.9359566     t=   257087.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      65351 E=     -379.9859266142 steps=  778 RMS= 0.70104E-03 Markov E=    -408.0370543     t=   257089.8
Qu      65352 E=     -399.6299312642 steps=  413 RMS= 0.99298E-03 Markov E=    -408.0370543     t=   257091.0
Qu      65353 E=     -391.4818303688 steps=  551 RMS= 0.96904E-03 Markov E=    -408.0370543     t=   257092.8
Qu      65354 E=     -407.9359312506 steps=  353 RMS= 0.96374E-03 Markov E=    -408.0370543     t=   257093.7
Qu      65355 E=     -399.6299852681 steps=  727 RMS= 0.85898E-03 Markov E=    -407.9359313     t=   257096.2
Qu      65356 E=     -399.9269009258 steps=  495 RMS= 0.82991E-03 Markov E=    -407.9359313     t=   257097.7
Qu      65357 E=     -396.0260330104 steps=  441 RMS= 0.96088E-03 Markov E=    -407.9359313     t=   257099.0
Qu      65358 E=     -399.6493758688 steps=  825 RMS= 0.69279E-03 Markov E=    -407.9359313     t=   257101.8
WARNING - Quench   65359  did not converge
Qu      65359 E=   426682.4146611604 steps=10000 RMS= 0.82969     Markov E=    -407.9359313     t=   257146.2
Qu      65360 E=     -397.4639321326 steps=  932 RMS= 0.49226E-03 Markov E=    -407.9359313     t=   257149.6
Qu      65361 E=     -407.9359098707 steps=  286 RMS= 0.94658E-03 Markov E=    -407.9359313     t=   257150.3
Qu      65362 E=     -391.0864658516 steps=  844 RMS= 0.99980E-03 Markov E=    -407.9359099     t=   257153.4
Qu      65363 E=     -399.6299408958 steps=  381 RMS= 0.98866E-03 Markov E=    -407.9359099     t=   257154.4
Qu      65364 E=     -398.6025395617 steps=  482 RMS= 0.89128E-03 Markov E=    -407.9359099     t=   257155.9
Qu      65365 E=     -399.9269364922 steps=  463 RMS= 0.88144E-03 Markov E=    -407.9359099     t=   257157.2
Qu      65366 E=     -393.9499543227 steps=  590 RMS= 0.96647E-03 Markov E=    -407.9359099     t=   257159.1
Qu      65367 E=     -399.5990117925 steps=  634 RMS= 0.80826E-03 Markov E=    -407.9359099     t=   257161.2
Qu      65368 E=     -407.9359488047 steps=  386 RMS= 0.92615E-03 Markov E=    -407.9359099     t=   257162.2
Qu      65369 E=     -399.9269093591 steps=  720 RMS= 0.89465E-03 Markov E=    -407.9359488     t=   257164.7
Qu      65370 E=     -384.6522127150 steps=  577 RMS= 0.51978E-03 Markov E=    -407.9359488     t=   257166.5
Qu      65371 E=     -401.0005407356 steps=  496 RMS= 0.85034E-03 Markov E=    -407.9359488     t=   257168.0
Qu      65372 E=     -407.9359213382 steps=  335 RMS= 0.97061E-03 Markov E=    -407.9359488     t=   257168.9
Qu      65373 E=     -394.5201353295 steps=  946 RMS= 0.93203E-03 Markov E=    -407.9359213     t=   257172.2
Qu      65374 E=     -407.9359478084 steps=  509 RMS= 0.93104E-03 Markov E=    -407.9359213     t=   257173.8
Qu      65375 E=     -407.9359519477 steps=  541 RMS= 0.94340E-03 Markov E=    -407.9359478     t=   257175.5
Qu      65376 E=     3286.7773429427 steps=  870 RMS= 0.76781E-03 Markov E=    -407.9359519     t=   257178.5
Qu      65377 E=     -392.1908352061 steps=  616 RMS= 0.38231E-03 Markov E=    -407.9359519     t=   257180.5
Qu      65378 E=     -407.9358802918 steps=  313 RMS= 0.95027E-03 Markov E=    -407.9359519     t=   257181.3
Qu      65379 E=     -396.0206494684 steps=  488 RMS= 0.88609E-03 Markov E=    -407.9358803     t=   257182.8
Qu      65380 E=     -407.9359333055 steps=  330 RMS= 0.89953E-03 Markov E=    -407.9358803     t=   257183.6
Qu      65381 E=     -397.3957826219 steps=  549 RMS= 0.77532E-03 Markov E=    -407.9359333     t=   257185.4
Qu      65382 E=     -402.7000487922 steps=  413 RMS= 0.94189E-03 Markov E=    -407.9359333     t=   257186.5
Qu      65383 E=     -396.0260293693 steps=  401 RMS= 0.99291E-03 Markov E=    -407.9359333     t=   257187.6
Qu      65384 E=     -407.9359128326 steps=  340 RMS= 0.97445E-03 Markov E=    -407.9359333     t=   257188.5
Qu      65385 E=     -408.8775695262 steps=  860 RMS= 0.82039E-03 Markov E=    -407.9359128     t=   257191.6
Qu      65386 E=     -399.6299614154 steps=  615 RMS= 0.69535E-03 Markov E=    -408.8775695     t=   257193.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      65387 E=   407361.4903915052 steps= 7543 RMS= 0.84904E-03 Markov E=    -408.8775695     t=   257227.3
Qu      65388 E=     -407.9359473814 steps=  413 RMS= 0.85795E-03 Markov E=    -408.8775695     t=   257228.5
Qu      65389 E=     -379.7897416026 steps=  560 RMS= 0.88866E-03 Markov E=    -408.8775695     t=   257230.2
Qu      65390 E=     -386.8234200475 steps=  792 RMS= 0.99562E-03 Markov E=    -408.8775695     t=   257233.0
Qu      65391 E=     -407.9359441135 steps=  355 RMS= 0.93622E-03 Markov E=    -408.8775695     t=   257234.0
Qu      65392 E=     -371.4648795594 steps=  978 RMS= 0.86718E-03 Markov E=    -407.9359441     t=   257237.6
Qu      65393 E=     -407.9359508329 steps=  418 RMS= 0.90239E-03 Markov E=    -407.9359441     t=   257238.8
Qu      65394 E=     -393.2403286979 steps=  798 RMS= 0.57393E-03 Markov E=    -407.9359508     t=   257241.5
Qu      65395 E=     -399.9269444923 steps=  457 RMS= 0.84790E-03 Markov E=    -407.9359508     t=   257242.9
Qu      65396 E=     -407.9359509709 steps=  421 RMS= 0.63333E-03 Markov E=    -407.9359508     t=   257244.0
Qu      65397 E=     -387.5562672988 steps=  580 RMS= 0.98277E-03 Markov E=    -407.9359510     t=   257245.9
Qu      65398 E=     -399.9269982124 steps=  610 RMS= 0.76874E-03 Markov E=    -407.9359510     t=   257247.9
Qu      65399 E=     -396.6379035013 steps=  630 RMS= 0.93157E-03 Markov E=    -407.9359510     t=   257250.0
Qu      65400 E=     -399.9269061609 steps=  482 RMS= 0.92555E-03 Markov E=    -407.9359510     t=   257251.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      65401 E=     -407.9359436755 steps=  653 RMS= 0.82879E-03 Markov E=    -407.9359510     t=   257253.7
Qu      65402 E=     -407.9359579241 steps=  454 RMS= 0.89631E-03 Markov E=    -407.9359437     t=   257255.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65403  did not converge
Qu      65403 E=   407362.3343009829 steps= 4090 RMS= 0.74051E-02 Markov E=    -407.9359579     t=   257273.2
Qu      65404 E=     -398.6025335197 steps=  524 RMS= 0.90089E-03 Markov E=    -407.9359579     t=   257274.8
Qu      65405 E=     -399.9269451709 steps=  461 RMS= 0.88072E-03 Markov E=    -407.9359579     t=   257276.1
Qu      65406 E=     -398.6025095753 steps=  527 RMS= 0.98465E-03 Markov E=    -407.9359579     t=   257277.8
Qu      65407 E=     -387.9727541888 steps=  879 RMS= 0.69227E-03 Markov E=    -407.9359579     t=   257280.8
Qu      65408 E=     -407.9359440094 steps=  367 RMS= 0.69571E-03 Markov E=    -407.9359579     t=   257281.8
Qu      65409 E=     -399.9269466388 steps=  505 RMS= 0.98704E-03 Markov E=    -407.9359440     t=   257283.4
Qu      65410 E=     -399.6901775236 steps=  645 RMS= 0.99950E-03 Markov E=    -407.9359440     t=   257285.5
Qu      65411 E=     -407.9359580244 steps=  415 RMS= 0.87952E-03 Markov E=    -407.9359440     t=   257286.6
Qu      65412 E=     -390.9525248570 steps=  809 RMS= 0.93415E-03 Markov E=    -407.9359580     t=   257289.5
Qu      65413 E=     -407.9359623459 steps=  582 RMS= 0.54564E-03 Markov E=    -407.9359580     t=   257291.4
Qu      65414 E=     -407.9359615024 steps=  746 RMS= 0.64464E-03 Markov E=    -407.9359623     t=   257294.0
Qu      65415 E=     -398.6025106053 steps=  422 RMS= 0.70213E-03 Markov E=    -407.9359615     t=   257295.2
Qu      65416 E=     -407.9359242843 steps=  369 RMS= 0.79183E-03 Markov E=    -407.9359615     t=   257296.2
Qu      65417 E=     -399.9269257208 steps=  450 RMS= 0.79839E-03 Markov E=    -407.9359243     t=   257297.5
Qu      65418 E=     -407.9359243903 steps=  292 RMS= 0.90260E-03 Markov E=    -407.9359243     t=   257298.2
Qu      65419 E=     -395.2897480043 steps=  414 RMS= 0.96433E-03 Markov E=    -407.9359244     t=   257299.4
Qu      65420 E=     -392.6542945551 steps=  588 RMS= 0.65545E-03 Markov E=    -407.9359244     t=   257301.3
Qu      65421 E=     -407.9359352947 steps=  318 RMS= 0.92764E-03 Markov E=    -407.9359244     t=   257302.1
Qu      65422 E=     -373.5271007417 steps= 1395 RMS= 0.75001E-03 Markov E=    -407.9359353     t=   257307.5
Qu      65423 E=     -394.5490726835 steps=  771 RMS= 0.62967E-03 Markov E=    -407.9359353     t=   257310.1
Qu      65424 E=     -399.9269379778 steps=  589 RMS= 0.90354E-03 Markov E=    -407.9359353     t=   257312.0
Qu      65425 E=     -393.6102195304 steps=  840 RMS= 0.97822E-03 Markov E=    -407.9359353     t=   257315.1
Qu      65426 E=     -393.9499232056 steps=  569 RMS= 0.92280E-03 Markov E=    -407.9359353     t=   257316.9
Qu      65427 E=     -400.4148794201 steps=  410 RMS= 0.97971E-03 Markov E=    -407.9359353     t=   257318.0
Qu      65428 E=     -384.6791168483 steps=  682 RMS= 0.95076E-03 Markov E=    -407.9359353     t=   257320.4
Qu      65429 E=     -397.5960531615 steps=  439 RMS= 0.94319E-03 Markov E=    -407.9359353     t=   257321.6
Qu      65430 E=     -387.5526976447 steps=  701 RMS= 0.93852E-03 Markov E=    -407.9359353     t=   257323.9
Qu      65431 E=     -398.6025363154 steps=  549 RMS= 0.98380E-03 Markov E=    -407.9359353     t=   257325.7
WARNING - Quench   65432  did not converge
Qu      65432 E=  1014864.1440751530 steps=10000 RMS=  1.3453     Markov E=    -407.9359353     t=   257370.6
Qu      65433 E=     -398.6024974989 steps=  489 RMS= 0.97867E-03 Markov E=    -407.9359353     t=   257372.1
Qu      65434 E=     -383.2646393795 steps=  583 RMS= 0.92746E-03 Markov E=    -407.9359353     t=   257373.9
Qu      65435 E=     -397.6708694982 steps=  408 RMS= 0.86648E-03 Markov E=    -407.9359353     t=   257375.0
Qu      65436 E=     -389.6494266833 steps=  509 RMS= 0.89556E-03 Markov E=    -407.9359353     t=   257376.6
Qu      65437 E=     -400.4148611153 steps=  407 RMS= 0.87553E-03 Markov E=    -407.9359353     t=   257377.8
Qu      65438 E=     -398.6025175596 steps=  507 RMS= 0.77681E-03 Markov E=    -407.9359353     t=   257379.3
Qu      65439 E=     -387.7361717695 steps=  881 RMS= 0.90619E-03 Markov E=    -407.9359353     t=   257382.5
Qu      65440 E=     -393.5880297154 steps=  706 RMS= 0.97951E-03 Markov E=    -407.9359353     t=   257384.9
WARNING - Quench   65441  did not converge
Qu      65441 E=   390437.2500467197 steps=10000 RMS= 0.16541     Markov E=    -407.9359353     t=   257429.0
Qu      65442 E=     -397.1469187542 steps=  718 RMS= 0.67520E-03 Markov E=    -407.9359353     t=   257431.4
Qu      65443 E=     -407.9359614598 steps=  601 RMS= 0.88156E-03 Markov E=    -407.9359353     t=   257433.4
Qu      65444 E=     -399.6434773725 steps=  768 RMS= 0.80476E-03 Markov E=    -407.9359615     t=   257436.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65445  did not converge
Qu      65445 E=   558250.9439343991 steps= 5781 RMS= 0.11113E-01 Markov E=    -407.9359615     t=   257462.7
Qu      65446 E=     -399.9269300320 steps=  607 RMS= 0.99963E-03 Markov E=    -407.9359615     t=   257464.7
Qu      65447 E=     -407.9359661137 steps=  681 RMS= 0.69007E-03 Markov E=    -407.9359615     t=   257467.0
Qu      65448 E=     2958.9103214408 steps=  423 RMS= 0.87292E-03 Markov E=    -407.9359661     t=   257468.2
Qu      65449 E=     -399.5994572096 steps=  636 RMS= 0.95976E-03 Markov E=    -407.9359661     t=   257470.3
Qu      65450 E=     -402.7000502958 steps=  631 RMS= 0.88698E-03 Markov E=    -407.9359661     t=   257472.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      65451 E=     -399.9269283095 steps=  488 RMS= 0.84535E-03 Markov E=    -407.9359661     t=   257473.8
Qu      65452 E=     -399.9269317934 steps=  667 RMS= 0.85250E-03 Markov E=    -407.9359661     t=   257476.1
Qu      65453 E=     -394.5494340024 steps=  766 RMS= 0.81035E-03 Markov E=    -407.9359661     t=   257478.7
Qu      65454 E=     2958.9103308646 steps=  429 RMS= 0.98610E-03 Markov E=    -407.9359661     t=   257479.9
Qu      65455 E=     -407.9359469557 steps=  771 RMS= 0.84071E-03 Markov E=    -407.9359661     t=   257482.7
Qu      65456 E=     -374.9105651928 steps=  485 RMS= 0.93093E-03 Markov E=    -407.9359470     t=   257484.1
Qu      65457 E=     -407.9356549673 steps=  894 RMS= 0.84523E-03 Markov E=    -407.9359470     t=   257487.3
Qu      65458 E=     -407.9586895791 steps=  873 RMS= 0.65841E-03 Markov E=    -407.9356550     t=   257490.4
Qu      65459 E=     -407.9359142351 steps=  327 RMS= 0.92898E-03 Markov E=    -407.9586896     t=   257491.3
Qu      65460 E=     -383.2862232077 steps=  644 RMS= 0.79116E-03 Markov E=    -407.9359142     t=   257493.2
Qu      65461 E=     -407.9359642428 steps=  399 RMS= 0.85074E-03 Markov E=    -407.9359142     t=   257494.3
Qu      65462 E=     -407.9359434924 steps=  398 RMS= 0.96654E-03 Markov E=    -407.9359642     t=   257495.4
Qu      65463 E=     -399.9271253589 steps=  564 RMS= 0.91272E-03 Markov E=    -407.9359435     t=   257497.2
Qu      65464 E=     -398.4442402468 steps=  646 RMS= 0.82690E-03 Markov E=    -407.9359435     t=   257499.4
Qu      65465 E=     -399.6725016443 steps=  831 RMS= 0.73698E-03 Markov E=    -407.9359435     t=   257502.4
Qu      65466 E=     -398.6024129799 steps=  374 RMS= 0.99123E-03 Markov E=    -407.9359435     t=   257503.4
Qu      65467 E=     -399.9269393390 steps=  542 RMS= 0.89304E-03 Markov E=    -407.9359435     t=   257505.1
Qu      65468 E=     -391.9747739141 steps=  516 RMS= 0.97676E-03 Markov E=    -407.9359435     t=   257506.7
Qu      65469 E=     -399.9269215284 steps=  473 RMS= 0.96183E-03 Markov E=    -407.9359435     t=   257508.1
Qu      65470 E=     -407.9358933458 steps=  266 RMS= 0.96385E-03 Markov E=    -407.9359435     t=   257508.8
Qu      65471 E=     -399.6299053916 steps=  390 RMS= 0.97343E-03 Markov E=    -407.9358933     t=   257509.8
Qu      65472 E=     -398.6025449303 steps=  479 RMS= 0.93087E-03 Markov E=    -407.9358933     t=   257511.3
Qu      65473 E=     -399.6297516842 steps=  383 RMS= 0.91424E-03 Markov E=    -407.9358933     t=   257512.3
Qu      65474 E=     -396.0260220209 steps=  414 RMS= 0.92291E-03 Markov E=    -407.9358933     t=   257513.5
Qu      65475 E=     -407.4951704854 steps=  497 RMS= 0.99962E-03 Markov E=    -407.9358933     t=   257515.0
Qu      65476 E=     -407.9359590667 steps=  429 RMS= 0.75180E-03 Markov E=    -407.9358933     t=   257516.2
Qu      65477 E=     2926.2599454286 steps=  654 RMS= 0.80229E-03 Markov E=    -407.9359591     t=   257518.4
Qu      65478 E=     -407.9371502254 steps=  724 RMS= 0.96458E-03 Markov E=    -407.9359591     t=   257520.8
Qu      65479 E=     -407.9387441375 steps=  443 RMS= 0.91045E-03 Markov E=    -407.9371502     t=   257522.1
Qu      65480 E=     -399.6299465613 steps=  652 RMS= 0.94197E-03 Markov E=    -407.9387441     t=   257524.3
Qu      65481 E=     -407.9359487659 steps=  488 RMS= 0.94913E-03 Markov E=    -407.9387441     t=   257525.7
Qu      65482 E=     -399.4416914292 steps=  696 RMS= 0.73755E-03 Markov E=    -407.9359488     t=   257528.1
Qu      65483 E=     -407.9359220115 steps=  337 RMS= 0.99914E-03 Markov E=    -407.9359488     t=   257529.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65484  did not converge
Qu      65484 E=  1659421.0791548250 steps= 7673 RMS= 0.32063E-01 Markov E=    -407.9359220     t=   257563.5
Qu      65485 E=     -381.9103658223 steps= 1393 RMS= 0.85142E-03 Markov E=    -407.9359220     t=   257568.9
Qu      65486 E=     -390.8983710338 steps=  813 RMS= 0.72989E-03 Markov E=    -407.9359220     t=   257571.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65487  did not converge
Qu      65487 E=   557942.8876911640 steps= 5654 RMS= 0.28073E-02 Markov E=    -407.9359220     t=   257596.8
Qu      65488 E=     -399.9269207767 steps=  454 RMS= 0.90346E-03 Markov E=    -407.9359220     t=   257598.1
Qu      65489 E=     -399.6299208793 steps=  573 RMS= 0.85485E-03 Markov E=    -407.9359220     t=   257599.9
Qu      65490 E=     -393.5991031059 steps=  880 RMS= 0.95959E-03 Markov E=    -407.9359220     t=   257603.0
Qu      65491 E=     -407.9359473820 steps=  454 RMS= 0.92342E-03 Markov E=    -407.9359220     t=   257604.3
Qu      65492 E=     -398.6025300696 steps=  460 RMS= 0.86189E-03 Markov E=    -407.9359474     t=   257605.7
Qu      65493 E=     -392.1932363253 steps=  792 RMS= 0.89746E-03 Markov E=    -407.9359474     t=   257608.4
Qu      65494 E=     -384.3847667340 steps=  697 RMS= 0.78982E-03 Markov E=    -407.9359474     t=   257610.7
Qu      65495 E=     -394.3034396509 steps=  464 RMS= 0.95999E-03 Markov E=    -407.9359474     t=   257612.1
Qu      65496 E=     -394.8009120739 steps=  514 RMS= 0.94239E-03 Markov E=    -407.9359474     t=   257613.6
Qu      65497 E=     -393.4993435379 steps=  922 RMS= 0.94430E-03 Markov E=    -407.9359474     t=   257617.0
Qu      65498 E=     -407.9457461754 steps=  876 RMS= 0.92169E-03 Markov E=    -407.9359474     t=   257620.1
Qu      65499 E=     2087.8186627968 steps=  443 RMS= 0.77554E-03 Markov E=    -407.9457462     t=   257621.4
Qu      65500 E=     -398.6025468839 steps=  655 RMS= 0.73309E-03 Markov E=    -407.9457462     t=   257623.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      65501 E=     -394.5487412074 steps=  766 RMS= 0.83862E-03 Markov E=    -407.9457462     t=   257626.4
Qu      65502 E=     -400.9740346124 steps=  857 RMS= 0.95741E-03 Markov E=    -407.9457462     t=   257629.5
Qu      65503 E=     -400.7135625621 steps=  474 RMS= 0.98051E-03 Markov E=    -407.9457462     t=   257630.9
Qu      65504 E=     -385.8351254728 steps=  730 RMS= 0.88288E-03 Markov E=    -407.9457462     t=   257633.4
Qu      65505 E=     -407.9359354597 steps=  417 RMS= 0.93250E-03 Markov E=    -407.9457462     t=   257634.5
Qu      65506 E=     -382.6935195842 steps=  443 RMS= 0.99844E-03 Markov E=    -407.9359355     t=   257635.8
Qu      65507 E=     -393.5880395738 steps=  740 RMS= 0.91183E-03 Markov E=    -407.9359355     t=   257638.3
Qu      65508 E=     -399.9305002469 steps=  871 RMS= 0.70550E-03 Markov E=    -407.9359355     t=   257641.4
Qu      65509 E=     -397.6953712911 steps=  667 RMS= 0.90289E-03 Markov E=    -407.9359355     t=   257643.6
Qu      65510 E=     -407.9359599586 steps=  363 RMS= 0.92060E-03 Markov E=    -407.9359355     t=   257644.6
Qu      65511 E=     -407.9359475798 steps=  408 RMS= 0.79525E-03 Markov E=    -407.9359600     t=   257645.7
Qu      65512 E=     -407.9359371177 steps=  434 RMS= 0.92408E-03 Markov E=    -407.9359476     t=   257647.0
Qu      65513 E=     -394.5479006323 steps=  690 RMS= 0.96751E-03 Markov E=    -407.9359371     t=   257649.3
Qu      65514 E=     2086.7634456953 steps=  675 RMS= 0.98122E-03 Markov E=    -407.9359371     t=   257651.6
Qu      65515 E=     -407.9358924262 steps=  431 RMS= 0.99554E-03 Markov E=    -407.9359371     t=   257652.8
Qu      65516 E=     -398.6025189767 steps=  476 RMS= 0.69757E-03 Markov E=    -407.9358924     t=   257654.2
Qu      65517 E=     -394.5741763223 steps=  768 RMS= 0.85388E-03 Markov E=    -407.9358924     t=   257656.9
Qu      65518 E=     -407.9359354571 steps=  392 RMS= 0.92937E-03 Markov E=    -407.9358924     t=   257658.0
Qu      65519 E=     -407.9359603694 steps=  798 RMS= 0.90176E-03 Markov E=    -407.9359355     t=   257660.8
Qu      65520 E=     -399.9269462621 steps=  450 RMS= 0.82286E-03 Markov E=    -407.9359604     t=   257662.2
Qu      65521 E=     -393.1558042481 steps=  868 RMS= 0.93248E-03 Markov E=    -407.9359604     t=   257665.3
Qu      65522 E=     -404.2054424939 steps=  528 RMS= 0.92673E-03 Markov E=    -407.9359604     t=   257667.0
Qu      65523 E=     -399.7104249721 steps=  882 RMS= 0.96540E-03 Markov E=    -407.9359604     t=   257670.1
Qu      65524 E=     -399.9269340317 steps=  430 RMS= 0.96174E-03 Markov E=    -407.9359604     t=   257671.3
Qu      65525 E=     -399.6919526269 steps=  643 RMS= 0.82909E-03 Markov E=    -407.9359604     t=   257673.4
Qu      65526 E=     -407.9359364311 steps=  359 RMS= 0.96095E-03 Markov E=    -407.9359604     t=   257674.4
Qu      65527 E=     -407.9359618593 steps=  350 RMS= 0.98723E-03 Markov E=    -407.9359364     t=   257675.3
Qu      65528 E=     -399.9269056314 steps=  436 RMS= 0.98488E-03 Markov E=    -407.9359619     t=   257676.6
Qu      65529 E=     -407.9359477631 steps=  474 RMS= 0.90416E-03 Markov E=    -407.9359619     t=   257678.0
Qu      65530 E=     -407.9359644654 steps=  415 RMS= 0.94068E-03 Markov E=    -407.9359478     t=   257679.1
Qu      65531 E=     -407.9358863467 steps=  341 RMS= 0.95052E-03 Markov E=    -407.9359645     t=   257680.0
Qu      65532 E=     -403.6804044303 steps=  478 RMS= 0.86365E-03 Markov E=    -407.9358863     t=   257681.4
Qu      65533 E=     -394.5493535505 steps=  660 RMS= 0.96932E-03 Markov E=    -407.9358863     t=   257683.6
Qu      65534 E=     -398.8316186129 steps=  343 RMS= 0.80923E-03 Markov E=    -407.9358863     t=   257684.5
Qu      65535 E=     -407.9359318471 steps=  346 RMS= 0.72118E-03 Markov E=    -407.9358863     t=   257685.4
Qu      65536 E=     -394.5494185834 steps=  682 RMS= 0.98132E-03 Markov E=    -407.9359318     t=   257687.7
Qu      65537 E=     -401.2485562474 steps=  437 RMS= 0.97599E-03 Markov E=    -407.9359318     t=   257688.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65538  did not converge
Qu      65538 E=   407369.1289893527 steps= 6068 RMS= 0.13495E-01 Markov E=    -407.9359318     t=   257716.5
Qu      65539 E=     -399.7171702668 steps=  473 RMS= 0.88639E-03 Markov E=    -407.9359318     t=   257717.9
Qu      65540 E=     -393.8390005963 steps=  588 RMS= 0.79467E-03 Markov E=    -407.9359318     t=   257719.9
Qu      65541 E=     -393.9500046650 steps=  510 RMS= 0.68504E-03 Markov E=    -407.9359318     t=   257721.4
Qu      65542 E=     -407.9359500574 steps=  390 RMS= 0.93136E-03 Markov E=    -407.9359318     t=   257722.5
Qu      65543 E=     -407.9359555815 steps=  485 RMS= 0.79550E-03 Markov E=    -407.9359501     t=   257723.9
Qu      65544 E=     -407.9359217663 steps=  357 RMS= 0.94011E-03 Markov E=    -407.9359556     t=   257724.9
Qu      65545 E=     -399.9269144981 steps=  496 RMS= 0.93497E-03 Markov E=    -407.9359218     t=   257726.4
Qu      65546 E=     -398.6025410882 steps=  518 RMS= 0.90848E-03 Markov E=    -407.9359218     t=   257728.0
Qu      65547 E=     -407.9359129208 steps=  356 RMS= 0.93481E-03 Markov E=    -407.9359218     t=   257728.9
Qu      65548 E=     -407.9359332212 steps=  350 RMS= 0.92119E-03 Markov E=    -407.9359129     t=   257729.8
Qu      65549 E=     -391.0809215308 steps=  896 RMS= 0.71051E-03 Markov E=    -407.9359332     t=   257733.0
Qu      65550 E=     -379.1268885486 steps=  466 RMS= 0.96409E-03 Markov E=    -407.9359332     t=   257734.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      65551 E=     -399.6298906686 steps=  364 RMS= 0.91208E-03 Markov E=    -407.9359332     t=   257735.4
Qu      65552 E=     -399.6299288205 steps=  571 RMS= 0.98216E-03 Markov E=    -407.9359332     t=   257737.2
Qu      65553 E=     -399.6299651074 steps=  678 RMS= 0.53919E-03 Markov E=    -399.6299288     t=   257739.5
Qu      65554 E=     -407.9359395076 steps=  323 RMS= 0.73551E-03 Markov E=    -399.6299651     t=   257740.3
Qu      65555 E=     -407.6236993530 steps=  397 RMS= 0.82468E-03 Markov E=    -407.9359395     t=   257741.4
Qu      65556 E=     -387.3679281280 steps=  679 RMS= 0.87997E-03 Markov E=    -407.6236994     t=   257743.7
Qu      65557 E=     -400.8516074898 steps=  829 RMS= 0.69228E-03 Markov E=    -407.6236994     t=   257746.6
Qu      65558 E=     -392.1891160981 steps=  732 RMS= 0.85506E-03 Markov E=    -407.6236994     t=   257749.1
Qu      65559 E=     -407.6237188477 steps=  632 RMS= 0.62571E-03 Markov E=    -407.6236994     t=   257751.3
Qu      65560 E=     -387.6969247605 steps=  709 RMS= 0.95798E-03 Markov E=    -407.6237188     t=   257753.7
Qu      65561 E=     -400.8909842200 steps=  386 RMS= 0.90014E-03 Markov E=    -407.6237188     t=   257754.8
Qu      65562 E=     -407.6236748424 steps=  348 RMS= 0.98784E-03 Markov E=    -407.6237188     t=   257755.7
Qu      65563 E=     -399.9495238429 steps=  771 RMS= 0.99101E-03 Markov E=    -407.6236748     t=   257758.4
Qu      65564 E=     -397.9092233194 steps=  907 RMS= 0.88860E-03 Markov E=    -407.6236748     t=   257761.5
Qu      65565 E=     -394.4166347717 steps=  777 RMS= 0.96421E-03 Markov E=    -407.6236748     t=   257764.3
Qu      65566 E=     2097.0180018071 steps=  710 RMS= 0.95214E-03 Markov E=    -407.6236748     t=   257766.8
Qu      65567 E=     -396.2891548648 steps=  444 RMS= 0.99180E-03 Markov E=    -407.6236748     t=   257768.1
Qu      65568 E=     2925.4694485283 steps=  666 RMS= 0.55208E-03 Markov E=    -407.6236748     t=   257770.3
Qu      65569 E=     -394.4480769109 steps=  498 RMS= 0.82796E-03 Markov E=    -407.6236748     t=   257771.8
Qu      65570 E=     -407.6237154249 steps=  408 RMS= 0.86486E-03 Markov E=    -407.6236748     t=   257773.0
Qu      65571 E=     -400.9063648062 steps=  833 RMS= 0.95223E-03 Markov E=    -407.6237154     t=   257775.9
Qu      65572 E=     -405.1194472389 steps=  640 RMS= 0.74989E-03 Markov E=    -407.6237154     t=   257778.0
Qu      65573 E=     -399.6724993855 steps=  630 RMS= 0.64878E-03 Markov E=    -407.6237154     t=   257780.1
Qu      65574 E=     -398.2847925600 steps=  424 RMS= 0.96019E-03 Markov E=    -407.6237154     t=   257781.3
Qu      65575 E=     -390.3355303669 steps=  891 RMS= 0.93121E-03 Markov E=    -407.6237154     t=   257784.6
Qu      65576 E=     -407.6345571928 steps=  786 RMS= 0.90684E-03 Markov E=    -407.6237154     t=   257787.4
Qu      65577 E=     -407.6236864184 steps=  428 RMS= 0.86751E-03 Markov E=    -407.6345572     t=   257788.6
Qu      65578 E=     -400.8909963353 steps=  455 RMS= 0.94317E-03 Markov E=    -407.6236864     t=   257789.9
Qu      65579 E=     2959.9807604826 steps=  706 RMS= 0.79084E-03 Markov E=    -407.6236864     t=   257792.4
Qu      65580 E=     -407.6236727784 steps=  521 RMS= 0.96272E-03 Markov E=    -407.6236864     t=   257794.0
Qu      65581 E=     -397.9699675862 steps=  686 RMS= 0.92127E-03 Markov E=    -407.6236728     t=   257796.3
Qu      65582 E=     -407.6233200478 steps=  757 RMS= 0.99761E-03 Markov E=    -407.6236728     t=   257799.0
Qu      65583 E=     -399.1427205790 steps=  419 RMS= 0.93261E-03 Markov E=    -407.6233200     t=   257800.1
Qu      65584 E=     -392.0222241625 steps=  730 RMS= 0.98053E-03 Markov E=    -407.6233200     t=   257802.7
Qu      65585 E=     -401.0554836380 steps=  850 RMS= 0.95984E-03 Markov E=    -407.6233200     t=   257805.8
Qu      65586 E=     -394.0239616070 steps=  770 RMS= 0.84391E-03 Markov E=    -407.6233200     t=   257808.5
Qu      65587 E=     -407.6236412018 steps=  494 RMS= 0.82179E-03 Markov E=    -407.6233200     t=   257810.0
Qu      65588 E=     -399.6723133622 steps=  736 RMS= 0.98122E-03 Markov E=    -407.6236412     t=   257812.6
Qu      65589 E=     -396.6239158917 steps=  601 RMS= 0.96635E-03 Markov E=    -407.6236412     t=   257814.6
WARNING - Quench   65590  did not converge
Qu      65590 E=   968125.1431409674 steps=10000 RMS=  1.8556     Markov E=    -407.6236412     t=   257859.7
Qu      65591 E=     -400.1919264596 steps=  623 RMS= 0.96379E-03 Markov E=    -407.6236412     t=   257861.8
Qu      65592 E=     -407.6236325082 steps=  475 RMS= 0.85711E-03 Markov E=    -407.6236412     t=   257863.2
Qu      65593 E=     -407.6236455317 steps=  454 RMS= 0.77887E-03 Markov E=    -407.6236325     t=   257864.6
Qu      65594 E=     -399.6094782999 steps=  796 RMS= 0.84742E-03 Markov E=    -407.6236455     t=   257867.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65595  did not converge
Qu      65595 E=     -389.9951311806 steps=  984 RMS= 0.14558     Markov E=    -407.6236455     t=   257871.2
Qu      65596 E=     -400.8909647498 steps=  698 RMS= 0.97708E-03 Markov E=    -407.6236455     t=   257873.6
Qu      65597 E=     -389.1398977521 steps=  519 RMS= 0.79499E-03 Markov E=    -407.6236455     t=   257875.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65598  did not converge
Qu      65598 E=     -393.5788568550 steps=  986 RMS= 0.82307E-02 Markov E=    -407.6236455     t=   257879.0
Qu      65599 E=     -407.6239670575 steps=  655 RMS= 0.75750E-03 Markov E=    -407.6236455     t=   257881.2
WARNING - Quench   65600  did not converge
Qu      65600 E=   971904.7069092022 steps=10000 RMS= 0.70327E-01 Markov E=    -407.6239671     t=   257926.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      65601 E=     -407.6237039379 steps=  419 RMS= 0.99256E-03 Markov E=    -407.6239671     t=   257927.3
Qu      65602 E=     -400.8909941800 steps=  722 RMS= 0.93377E-03 Markov E=    -407.6237039     t=   257929.7
Qu      65603 E=     3281.9938025469 steps= 1683 RMS= 0.99479E-03 Markov E=    -407.6237039     t=   257936.4
Qu      65604 E=     -392.5228033740 steps= 1143 RMS= 0.86168E-03 Markov E=    -407.6237039     t=   257940.8
Qu      65605 E=     -399.5872395848 steps=  757 RMS= 0.94942E-03 Markov E=    -407.6237039     t=   257943.3
Qu      65606 E=     -395.8434941098 steps=  473 RMS= 0.94166E-03 Markov E=    -407.6237039     t=   257944.8
Qu      65607 E=     -390.9193260708 steps=  672 RMS= 0.65259E-03 Markov E=    -407.6237039     t=   257947.1
Qu      65608 E=     -400.8909859092 steps=  733 RMS= 0.97769E-03 Markov E=    -407.6237039     t=   257949.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65609  did not converge
Qu      65609 E=  1454356.1354537700 steps= 9048 RMS= 0.89132E-01 Markov E=    -407.6237039     t=   257991.4
Qu      65610 E=     -407.6453637483 steps=  693 RMS= 0.97592E-03 Markov E=    -407.6237039     t=   257993.7
Qu      65611 E=     -400.8909859598 steps=  382 RMS= 0.94011E-03 Markov E=    -407.6453637     t=   257994.8
Qu      65612 E=     -405.1194659424 steps=  421 RMS= 0.75797E-03 Markov E=    -407.6453637     t=   257995.9
Qu      65613 E=     -405.1194583819 steps=  396 RMS= 0.81378E-03 Markov E=    -405.1194659     t=   257997.0
WARNING - Quench   65614  did not converge
Qu      65614 E=   557930.7659029342 steps=10000 RMS=  2.0957     Markov E=    -405.1194584     t=   258040.8
Qu      65615 E=     -396.2377602814 steps=  475 RMS= 0.91959E-03 Markov E=    -405.1194584     t=   258042.2
Qu      65616 E=     -397.7030097316 steps=  739 RMS= 0.84685E-03 Markov E=    -405.1194584     t=   258044.7
Qu      65617 E=     -389.8088422765 steps=  746 RMS= 0.45624E-03 Markov E=    -405.1194584     t=   258047.2
Qu      65618 E=   160036.2576559380 steps= 6772 RMS= 0.51647E-03 Markov E=    -405.1194584     t=   258078.2
Qu      65619 E=     -405.1194614055 steps=  388 RMS= 0.86863E-03 Markov E=    -405.1194584     t=   258079.3
Qu      65620 E=     -399.0712833255 steps=  824 RMS= 0.98536E-03 Markov E=    -405.1194614     t=   258082.3
Qu      65621 E=     -402.8076184145 steps=  370 RMS= 0.97592E-03 Markov E=    -405.1194614     t=   258083.3
WARNING - Quench   65622  did not converge
Qu      65622 E=   966951.6265083407 steps=10000 RMS=  3.0136     Markov E=    -405.1194614     t=   258128.3
Qu      65623 E=     -398.8057679408 steps=  547 RMS= 0.87717E-03 Markov E=    -405.1194614     t=   258130.0
Qu      65624 E=     -399.7927908919 steps=  698 RMS= 0.99551E-03 Markov E=    -405.1194614     t=   258132.4
Qu      65625 E=     -398.8215101307 steps=  838 RMS= 0.82400E-03 Markov E=    -405.1194614     t=   258135.3
Qu      65626 E=     -391.0768316844 steps=  804 RMS= 0.93357E-03 Markov E=    -405.1194614     t=   258138.1
Qu      65627 E=     -405.1194426536 steps=  331 RMS= 0.87008E-03 Markov E=    -405.1194614     t=   258139.0
Qu      65628 E=     -405.1194520703 steps=  354 RMS= 0.99901E-03 Markov E=    -405.1194427     t=   258139.9
Qu      65629 E=     -399.7717083197 steps=  728 RMS= 0.91458E-03 Markov E=    -405.1194521     t=   258142.5
Qu      65630 E=     -374.8432273509 steps=  733 RMS= 0.89366E-03 Markov E=    -405.1194521     t=   258145.0
Qu      65631 E=     -406.6273078067 steps=  419 RMS= 0.76361E-03 Markov E=    -405.1194521     t=   258146.2
Qu      65632 E=     -403.0742116611 steps=  789 RMS= 0.88289E-03 Markov E=    -406.6273078     t=   258149.0
Qu      65633 E=     -398.0395278204 steps=  902 RMS= 0.67064E-03 Markov E=    -403.0742117     t=   258152.3
Qu      65634 E=     -403.0742250825 steps=  392 RMS= 0.84264E-03 Markov E=    -403.0742117     t=   258153.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65635  did not converge
Qu      65635 E=   407367.4343815221 steps= 4730 RMS= 0.70756E-02 Markov E=    -403.0742251     t=   258174.8
Qu      65636 E=     -392.5262927371 steps=  566 RMS= 0.81242E-03 Markov E=    -403.0742251     t=   258176.6
Qu      65637 E=     -403.0742381005 steps=  705 RMS= 0.83764E-03 Markov E=    -403.0742251     t=   258179.1
Qu      65638 E=     -396.8649566266 steps=  449 RMS= 0.79126E-03 Markov E=    -403.0742381     t=   258180.4
Qu      65639 E=     -402.4900597254 steps=  392 RMS= 0.93086E-03 Markov E=    -403.0742381     t=   258181.5
Qu      65640 E=     -403.0741774047 steps=  394 RMS= 0.85260E-03 Markov E=    -402.4900597     t=   258182.6
Qu      65641 E=     -403.0742501587 steps=  427 RMS= 0.93721E-03 Markov E=    -403.0741774     t=   258183.8
Qu      65642 E=     -399.2372923685 steps=  501 RMS= 0.75609E-03 Markov E=    -403.0742502     t=   258185.3
Qu      65643 E=     -400.8147341738 steps=  545 RMS= 0.83110E-03 Markov E=    -403.0742502     t=   258187.1
Qu      65644 E=     -400.8146142289 steps=  392 RMS= 0.99159E-03 Markov E=    -400.8147342     t=   258188.2
Qu      65645 E=     -400.8146562079 steps=  343 RMS= 0.85507E-03 Markov E=    -400.8146142     t=   258189.1
Qu      65646 E=     -400.8147606511 steps=  488 RMS= 0.91210E-03 Markov E=    -400.8146562     t=   258190.5
Qu      65647 E=     -400.8147055582 steps=  428 RMS= 0.98475E-03 Markov E=    -400.8147607     t=   258191.7
Qu      65648 E=     -400.8541735268 steps=  883 RMS= 0.74115E-03 Markov E=    -400.8147056     t=   258195.0
Qu      65649 E=     2942.5081352760 steps=  852 RMS= 0.92915E-03 Markov E=    -400.8541735     t=   258197.8
Qu      65650 E=     -400.8147450102 steps=  457 RMS= 0.98108E-03 Markov E=    -400.8541735     t=   258199.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      65651 E=     -400.8147752555 steps=  551 RMS= 0.90124E-03 Markov E=    -400.8147450     t=   258200.9
Qu      65652 E=     -400.8147492124 steps=  435 RMS= 0.85581E-03 Markov E=    -400.8147753     t=   258202.2
Qu      65653 E=   161535.3571512282 steps= 4033 RMS= 0.91910E-03 Markov E=    -400.8147492     t=   258220.0
Qu      65654 E=     -400.8208299958 steps=  617 RMS= 0.92616E-03 Markov E=    -400.8147492     t=   258222.0
Qu      65655 E=     -400.8147426490 steps=  513 RMS= 0.93022E-03 Markov E=    -400.8208300     t=   258223.6
Qu      65656 E=     -400.8147367020 steps=  473 RMS= 0.96689E-03 Markov E=    -400.8147426     t=   258225.0
Qu      65657 E=     -394.1947978820 steps=  944 RMS= 0.92455E-03 Markov E=    -400.8147367     t=   258228.5
Qu      65658 E=     -400.8147533074 steps=  490 RMS= 0.89768E-03 Markov E=    -400.8147367     t=   258230.0
Qu      65659 E=     -400.8147593514 steps=  440 RMS= 0.98247E-03 Markov E=    -400.8147533     t=   258231.2
Qu      65660 E=     -400.3762319753 steps=  677 RMS= 0.71641E-03 Markov E=    -400.8147594     t=   258233.5
Qu      65661 E=     -400.8146550898 steps=  393 RMS= 0.84348E-03 Markov E=    -400.8147594     t=   258234.6
Qu      65662 E=     -384.5623805838 steps=  486 RMS= 0.94172E-03 Markov E=    -400.8146551     t=   258236.0
Qu      65663 E=     -400.8147446246 steps=  435 RMS= 0.61310E-03 Markov E=    -400.8146551     t=   258237.3
Qu      65664 E=     -397.5492811672 steps=  580 RMS= 0.94807E-03 Markov E=    -400.8147446     t=   258239.1
Qu      65665 E=     -400.8147447082 steps=  403 RMS= 0.90111E-03 Markov E=    -400.8147446     t=   258240.3
Qu      65666 E=     -396.0245738807 steps=  600 RMS= 0.70381E-03 Markov E=    -400.8147447     t=   258242.2
Qu      65667 E=     -400.8147390535 steps=  643 RMS= 0.84464E-03 Markov E=    -400.8147447     t=   258244.4
Qu      65668 E=     -400.8147563146 steps=  498 RMS= 0.57241E-03 Markov E=    -400.8147391     t=   258245.9
Qu      65669 E=     -400.8147337845 steps=  520 RMS= 0.98060E-03 Markov E=    -400.8147563     t=   258247.5
Qu      65670 E=     -396.2376944065 steps=  749 RMS= 0.86515E-03 Markov E=    -400.8147338     t=   258250.1
Qu      65671 E=     -400.8533000678 steps=  624 RMS= 0.98444E-03 Markov E=    -400.8147338     t=   258252.2
Qu      65672 E=     -400.8619151175 steps=  743 RMS= 0.78881E-03 Markov E=    -400.8533001     t=   258254.8
Qu      65673 E=     -400.8021620013 steps=  580 RMS= 0.93767E-03 Markov E=    -400.8619151     t=   258256.6
Qu      65674 E=     -400.8147304906 steps=  422 RMS= 0.92901E-03 Markov E=    -400.8619151     t=   258257.8
Qu      65675 E=     -396.0246765632 steps=  640 RMS= 0.81020E-03 Markov E=    -400.8147305     t=   258259.9
Qu      65676 E=     -400.8147285242 steps=  450 RMS= 0.91040E-03 Markov E=    -400.8147305     t=   258261.3
Qu      65677 E=     -400.8215876044 steps=  633 RMS= 0.86583E-03 Markov E=    -400.8147285     t=   258263.3
Qu      65678 E=     -400.8147633176 steps=  461 RMS= 0.63940E-03 Markov E=    -400.8215876     t=   258264.7
Qu      65679 E=     -392.8475713066 steps=  704 RMS= 0.93590E-03 Markov E=    -400.8147633     t=   258267.1
Qu      65680 E=     -396.0197929169 steps=  401 RMS= 0.88998E-03 Markov E=    -400.8147633     t=   258268.3
Qu      65681 E=     -400.8154791408 steps=  720 RMS= 0.90299E-03 Markov E=    -400.8147633     t=   258270.7
Qu      65682 E=     -383.3398868322 steps=  649 RMS= 0.75515E-03 Markov E=    -400.8154791     t=   258272.9
Qu      65683 E=     -400.8290772440 steps=  725 RMS= 0.62029E-03 Markov E=    -400.8154791     t=   258275.5
Qu      65684 E=     -400.8147356794 steps=  462 RMS= 0.94705E-03 Markov E=    -400.8290772     t=   258276.9
Qu      65685 E=     -400.8147235357 steps=  496 RMS= 0.80853E-03 Markov E=    -400.8147357     t=   258278.4
Qu      65686 E=     -400.8147687254 steps=  485 RMS= 0.53419E-03 Markov E=    -400.8147235     t=   258279.9
Qu      65687 E=     -400.8147262596 steps=  465 RMS= 0.83807E-03 Markov E=    -400.8147687     t=   258281.3
Qu      65688 E=     -400.8147629921 steps=  520 RMS= 0.84853E-03 Markov E=    -400.8147263     t=   258282.9
Qu      65689 E=     -400.8147257800 steps=  696 RMS= 0.97190E-03 Markov E=    -400.8147630     t=   258285.3
Qu      65690 E=     -400.8730176213 steps=  683 RMS= 0.92588E-03 Markov E=    -400.8147258     t=   258287.6
Qu      65691 E=     -400.8146436441 steps=  438 RMS= 0.92948E-03 Markov E=    -400.8730176     t=   258288.9
Qu      65692 E=     -398.4891298223 steps=  651 RMS= 0.95517E-03 Markov E=    -400.8146436     t=   258291.1
Qu      65693 E=     -400.8147292461 steps=  429 RMS= 0.84207E-03 Markov E=    -400.8146436     t=   258292.4
Qu      65694 E=     -400.7459727239 steps=  482 RMS= 0.98095E-03 Markov E=    -400.8147292     t=   258293.8
Qu      65695 E=     -400.7691589550 steps=  722 RMS= 0.82958E-03 Markov E=    -400.7459727     t=   258296.3
Qu      65696 E=     -404.8901152460 steps=  455 RMS= 0.99902E-03 Markov E=    -400.7691590     t=   258297.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65697  did not converge
Qu      65697 E=   414864.1201643153 steps= 5777 RMS= 0.88344E-01 Markov E=    -404.8901152     t=   258324.3
Qu      65698 E=     -391.8011777046 steps=  870 RMS= 0.83507E-03 Markov E=    -404.8901152     t=   258327.5
Qu      65699 E=     -389.5978989186 steps=  685 RMS= 0.98262E-03 Markov E=    -404.8901152     t=   258329.8
Qu      65700 E=     -400.7530537730 steps=  619 RMS= 0.89618E-03 Markov E=    -404.8901152     t=   258331.9
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      65701 E=     -393.3799779407 steps=  472 RMS= 0.79123E-03 Markov E=    -404.8901152     t=   258333.3
Qu      65702 E=     -400.7459469624 steps=  504 RMS= 0.85592E-03 Markov E=    -404.8901152     t=   258334.9
Qu      65703 E=     -400.7459363239 steps=  476 RMS= 0.92956E-03 Markov E=    -404.8901152     t=   258336.3
Qu      65704 E=     -397.6522009073 steps=  666 RMS= 0.84545E-03 Markov E=    -404.8901152     t=   258338.5
Qu      65705 E=     -407.5478943415 steps=  625 RMS= 0.78075E-03 Markov E=    -404.8901152     t=   258340.6
Qu      65706 E=     -403.1832362020 steps=  440 RMS= 0.88574E-03 Markov E=    -407.5478943     t=   258341.9
Qu      65707 E=     -407.5478774228 steps=  253 RMS= 0.95516E-03 Markov E=    -407.5478943     t=   258342.5
Qu      65708 E=     -407.5478746865 steps=  346 RMS= 0.91220E-03 Markov E=    -407.5478774     t=   258343.4
Qu      65709 E=     -403.1832498540 steps=  531 RMS= 0.64535E-03 Markov E=    -407.5478747     t=   258345.1
Qu      65710 E=     -403.1832424699 steps=  422 RMS= 0.85749E-03 Markov E=    -403.1832499     t=   258346.3
Qu      65711 E=     -399.6742474390 steps=  488 RMS= 0.97739E-03 Markov E=    -403.1832425     t=   258347.8
Qu      65712 E=     -393.3382694552 steps=  985 RMS= 0.96497E-03 Markov E=    -403.1832425     t=   258351.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65713  did not converge
Qu      65713 E=   609777.3012073296 steps= 9618 RMS= 0.51745E-02 Markov E=    -403.1832425     t=   258395.6
Qu      65714 E=     -399.6742552190 steps=  517 RMS= 0.84952E-03 Markov E=    -403.1832425     t=   258397.2
Qu      65715 E=     -399.6751850449 steps=  649 RMS= 0.78786E-03 Markov E=    -403.1832425     t=   258399.3
Qu      65716 E=     -399.6742222181 steps=  441 RMS= 0.97289E-03 Markov E=    -403.1832425     t=   258400.6
Qu      65717 E=     -397.1830364847 steps=  527 RMS= 0.93845E-03 Markov E=    -403.1832425     t=   258402.3
Qu      65718 E=     -390.3403840632 steps=  669 RMS= 0.95754E-03 Markov E=    -403.1832425     t=   258404.5
Qu      65719 E=     -390.2807307276 steps=  505 RMS= 0.96972E-03 Markov E=    -403.1832425     t=   258406.1
Qu      65720 E=     -399.6742175670 steps=  406 RMS= 0.85594E-03 Markov E=    -403.1832425     t=   258407.2
Qu      65721 E=     -403.3697047679 steps=  450 RMS= 0.91929E-03 Markov E=    -403.1832425     t=   258408.5
Qu      65722 E=     -399.6742455438 steps=  551 RMS= 0.90796E-03 Markov E=    -403.3697048     t=   258410.3
Qu      65723 E=     -400.7459667930 steps=  543 RMS= 0.89296E-03 Markov E=    -403.3697048     t=   258412.0
Qu      65724 E=     -399.1926202551 steps=  663 RMS= 0.76319E-03 Markov E=    -403.3697048     t=   258414.2
Qu      65725 E=     -387.7301498213 steps=  613 RMS= 0.89498E-03 Markov E=    -403.3697048     t=   258416.2
Qu      65726 E=     -411.3729335114 steps=  566 RMS= 0.92207E-03 Markov E=    -403.3697048     t=   258418.1
Qu      65727 E=     -411.3729644107 steps=  338 RMS= 0.77102E-03 Markov E=    -411.3729335     t=   258419.0
Qu      65728 E=     -392.4956839729 steps=  451 RMS= 0.96772E-03 Markov E=    -411.3729644     t=   258420.3
Qu      65729 E=     -379.9388604966 steps=  807 RMS= 0.77934E-03 Markov E=    -411.3729644     t=   258423.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65730  did not converge
Qu      65730 E=     -390.1858107508 steps=  983 RMS= 0.45432E-01 Markov E=    -411.3729644     t=   258426.9
Qu      65731 E=     -397.4320992679 steps=  488 RMS= 0.87774E-03 Markov E=    -411.3729644     t=   258428.4
Qu      65732 E=     -411.0197408936 steps=  346 RMS= 0.91410E-03 Markov E=    -411.3729644     t=   258429.3
Qu      65733 E=     -400.8261131515 steps=  357 RMS= 0.84987E-03 Markov E=    -411.0197409     t=   258430.3
Qu      65734 E=     -411.0197627941 steps=  633 RMS= 0.91384E-03 Markov E=    -411.0197409     t=   258432.4
Qu      65735 E=     -409.0233251374 steps=  969 RMS= 0.81695E-03 Markov E=    -411.0197628     t=   258435.9
Qu      65736 E=     -411.0197083597 steps=  356 RMS= 0.93792E-03 Markov E=    -409.0233251     t=   258436.9
Qu      65737 E=     -396.5913332366 steps=  487 RMS= 0.80936E-03 Markov E=    -411.0197084     t=   258438.4
Qu      65738 E=     -411.0197361232 steps=  349 RMS= 0.96036E-03 Markov E=    -411.0197084     t=   258439.3
Qu      65739 E=     -411.0197261994 steps=  341 RMS= 0.95942E-03 Markov E=    -411.0197361     t=   258440.2
Qu      65740 E=     -411.1291868073 steps=  747 RMS= 0.91700E-03 Markov E=    -411.0197262     t=   258442.9
Qu      65741 E=     -388.3283145732 steps=  635 RMS= 0.98053E-03 Markov E=    -411.1291868     t=   258445.0
Qu      65742 E=     -386.7458278396 steps=  755 RMS= 0.80180E-03 Markov E=    -411.1291868     t=   258447.6
Qu      65743 E=     -398.8179230116 steps=  510 RMS= 0.86443E-03 Markov E=    -411.1291868     t=   258449.2
Qu      65744 E=     -400.3250445925 steps=  474 RMS= 0.94163E-03 Markov E=    -411.1291868     t=   258450.6
Qu      65745 E=     -411.0404765372 steps=  697 RMS= 0.70497E-03 Markov E=    -411.1291868     t=   258453.1
Qu      65746 E=     -399.1535132437 steps=  451 RMS= 0.90293E-03 Markov E=    -411.0404765     t=   258454.4
Qu      65747 E=     -406.3175831739 steps=  436 RMS= 0.99964E-03 Markov E=    -411.0404765     t=   258455.7
Qu      65748 E=     -380.4903912019 steps=  448 RMS= 0.93964E-03 Markov E=    -411.0404765     t=   258457.0
Qu      65749 E=   147601.8750723841 steps= 4785 RMS= 0.87091E-03 Markov E=    -411.0404765     t=   258478.6
Qu      65750 E=     -406.3319587501 steps=  466 RMS= 0.94857E-03 Markov E=    -411.0404765     t=   258480.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      65751 E=     -406.3175836118 steps=  564 RMS= 0.88652E-03 Markov E=    -411.0404765     t=   258481.8
Qu      65752 E=     -400.8261327205 steps=  399 RMS= 0.95331E-03 Markov E=    -411.0404765     t=   258483.0
WARNING - Quench   65753  did not converge
Qu      65753 E=   940248.1145509046 steps=10000 RMS= 0.83406E-01 Markov E=    -411.0404765     t=   258528.6
Qu      65754 E=     -411.0197614984 steps=  502 RMS= 0.99346E-03 Markov E=    -411.0404765     t=   258530.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65755  did not converge
Qu      65755 E=   557875.7379239297 steps= 6446 RMS= 0.29085E-02 Markov E=    -411.0197615     t=   258559.5
Qu      65756 E=     -411.0197986912 steps=  750 RMS= 0.79603E-03 Markov E=    -411.0197615     t=   258562.1
Qu      65757 E=     -393.1643044540 steps=  795 RMS= 0.66752E-03 Markov E=    -411.0197987     t=   258565.0
Qu      65758 E=     -411.0197457439 steps=  383 RMS= 0.98654E-03 Markov E=    -411.0197987     t=   258566.0
Qu      65759 E=     -406.3175441264 steps=  361 RMS= 0.90239E-03 Markov E=    -411.0197457     t=   258567.0
Qu      65760 E=     -411.0196458416 steps=  889 RMS= 0.96050E-03 Markov E=    -411.0197457     t=   258570.2
Qu      65761 E=     -411.0197198074 steps=  350 RMS= 0.86331E-03 Markov E=    -411.0196458     t=   258571.1
Qu      65762 E=     -411.0409643314 steps=  754 RMS= 0.87852E-03 Markov E=    -411.0197198     t=   258573.7
Qu      65763 E=     -400.8261267021 steps=  430 RMS= 0.98429E-03 Markov E=    -411.0409643     t=   258574.9
Qu      65764 E=     -400.8261154128 steps=  355 RMS= 0.97132E-03 Markov E=    -411.0409643     t=   258575.9
Qu      65765 E=     -399.1896937279 steps=  523 RMS= 0.90580E-03 Markov E=    -411.0409643     t=   258577.5
Qu      65766 E=     -411.0197551438 steps=  461 RMS= 0.97503E-03 Markov E=    -411.0409643     t=   258578.8
Qu      65767 E=     -405.8954308754 steps=  907 RMS= 0.89083E-03 Markov E=    -411.0197551     t=   258582.0
Qu      65768 E=     -406.5828666376 steps=  457 RMS= 0.78929E-03 Markov E=    -411.0197551     t=   258583.3
Qu      65769 E=     -398.7681067872 steps=  528 RMS= 0.88711E-03 Markov E=    -406.5828666     t=   258585.0
Qu      65770 E=     -406.5828654936 steps=  437 RMS= 0.93586E-03 Markov E=    -406.5828666     t=   258586.3
Qu      65771 E=     2920.3739737677 steps=  839 RMS= 0.92374E-03 Markov E=    -406.5828655     t=   258589.3
Qu      65772 E=     3271.8231930322 steps=  610 RMS= 0.84016E-03 Markov E=    -406.5828655     t=   258591.3
Qu      65773 E=     -406.6005979782 steps=  530 RMS= 0.89336E-03 Markov E=    -406.5828655     t=   258593.0
Qu      65774 E=     -398.0288885819 steps=  848 RMS= 0.85146E-03 Markov E=    -406.6005980     t=   258595.9
Qu      65775 E=     -406.5828662198 steps=  370 RMS= 0.97752E-03 Markov E=    -406.6005980     t=   258596.9
Qu      65776 E=     -393.3666984285 steps=  520 RMS= 0.91295E-03 Markov E=    -406.5828662     t=   258598.6
Qu      65777 E=     -406.6019784827 steps=  521 RMS= 0.93580E-03 Markov E=    -406.5828662     t=   258600.2
Qu      65778 E=     -406.5828780770 steps=  502 RMS= 0.95214E-03 Markov E=    -406.6019785     t=   258601.7
Qu      65779 E=     -401.5118109709 steps=  563 RMS= 0.82414E-03 Markov E=    -406.5828781     t=   258603.6
Qu      65780 E=     -411.3730458537 steps=  625 RMS= 0.90662E-03 Markov E=    -406.5828781     t=   258605.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65781  did not converge
Qu      65781 E=   419335.3168823532 steps= 8571 RMS= 0.68009E-02 Markov E=    -411.3730459     t=   258644.3
Qu      65782 E=     -396.4406272564 steps=  729 RMS= 0.94865E-03 Markov E=    -411.3730459     t=   258646.8
Qu      65783 E=     -403.2734335403 steps=  538 RMS= 0.87171E-03 Markov E=    -411.3730459     t=   258648.5
Qu      65784 E=     -406.5828737992 steps=  500 RMS= 0.93779E-03 Markov E=    -411.3730459     t=   258650.1
Qu      65785 E=     -396.2964292626 steps=  585 RMS= 0.96547E-03 Markov E=    -411.3730459     t=   258652.0
Qu      65786 E=     -398.7049739179 steps=  478 RMS= 0.93384E-03 Markov E=    -411.3730459     t=   258653.4
Qu      65787 E=     -411.3729619431 steps=  384 RMS= 0.96187E-03 Markov E=    -411.3730459     t=   258654.5
Qu      65788 E=     2107.9161821100 steps=  698 RMS= 0.96402E-03 Markov E=    -411.3729619     t=   258656.8
Qu      65789 E=     -391.9054770396 steps=  431 RMS= 0.92791E-03 Markov E=    -411.3729619     t=   258658.1
Qu      65790 E=     -411.3729426960 steps=  473 RMS= 0.83795E-03 Markov E=    -411.3729619     t=   258659.5
Qu      65791 E=     -395.4298958468 steps=  421 RMS= 0.87670E-03 Markov E=    -411.3729427     t=   258660.7
Qu      65792 E=     -394.6154255185 steps=  571 RMS= 0.89586E-03 Markov E=    -411.3729427     t=   258662.5
Qu      65793 E=     -406.5828623851 steps=  531 RMS= 0.90059E-03 Markov E=    -411.3729427     t=   258664.2
Qu      65794 E=     -411.3729880797 steps=  408 RMS= 0.97133E-03 Markov E=    -411.3729427     t=   258665.3
Qu      65795 E=     -394.0897215205 steps=  792 RMS= 0.81739E-03 Markov E=    -411.3729881     t=   258668.1
Qu      65796 E=     -400.1130766008 steps=  521 RMS= 0.96597E-03 Markov E=    -411.3729881     t=   258669.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65797  did not converge
Qu      65797 E=     -392.5144196055 steps=  993 RMS= 0.50462E-01 Markov E=    -411.3729881     t=   258673.6
Qu      65798 E=     -406.5829823250 steps=  648 RMS= 0.98334E-03 Markov E=    -411.3729881     t=   258675.8
Qu      65799 E=     -402.0334760607 steps=  807 RMS= 0.84094E-03 Markov E=    -411.3729881     t=   258678.7
Qu      65800 E=     -406.5828435532 steps=  512 RMS= 0.74818E-03 Markov E=    -411.3729881     t=   258680.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      65801 E=   407368.8927504576 steps= 7333 RMS= 0.68189E-03 Markov E=    -411.3729881     t=   258714.1
Qu      65802 E=     -390.2758081049 steps=  957 RMS= 0.68759E-03 Markov E=    -411.3729881     t=   258717.6
Qu      65803 E=     -411.3729572734 steps=  387 RMS= 0.98237E-03 Markov E=    -411.3729881     t=   258718.7
Qu      65804 E=     -392.7084036394 steps=  473 RMS= 0.92457E-03 Markov E=    -411.3729573     t=   258720.1
Qu      65805 E=     -386.1012875640 steps=  658 RMS= 0.82206E-03 Markov E=    -411.3729573     t=   258722.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65806  did not converge
Qu      65806 E=   148764.7793560701 steps= 5180 RMS= 0.34315E-02 Markov E=    -411.3729573     t=   258745.5
Qu      65807 E=     -411.3729813770 steps=  473 RMS= 0.96562E-03 Markov E=    -411.3729573     t=   258747.0
Qu      65808 E=     -383.0935462920 steps=  900 RMS= 0.55117E-03 Markov E=    -411.3729814     t=   258750.2
Qu      65809 E=     -411.3729820230 steps=  538 RMS= 0.99974E-03 Markov E=    -411.3729814     t=   258752.0
Qu      65810 E=     -399.0272162938 steps=  502 RMS= 0.92050E-03 Markov E=    -411.3729820     t=   258753.5
Qu      65811 E=     -402.1885245731 steps=  728 RMS= 0.70911E-03 Markov E=    -411.3729820     t=   258756.1
Qu      65812 E=     -400.8261346260 steps=  433 RMS= 0.95373E-03 Markov E=    -411.3729820     t=   258757.3
Qu      65813 E=     -406.5828636949 steps=  417 RMS= 0.96439E-03 Markov E=    -411.3729820     t=   258758.5
Qu      65814 E=     -411.3729686205 steps=  327 RMS= 0.98673E-03 Markov E=    -411.3729820     t=   258759.4
Qu      65815 E=     -411.3729721893 steps=  388 RMS= 0.99750E-03 Markov E=    -411.3729686     t=   258760.5
Qu      65816 E=     -385.6217161846 steps=  947 RMS= 0.98373E-03 Markov E=    -411.3729722     t=   258763.9
Qu      65817 E=     -393.3408189148 steps=  823 RMS= 0.76512E-03 Markov E=    -411.3729722     t=   258766.7
Qu      65818 E=     -406.5828406885 steps=  441 RMS= 0.94171E-03 Markov E=    -411.3729722     t=   258768.0
Qu      65819 E=     -398.9551592971 steps=  381 RMS= 0.86663E-03 Markov E=    -411.3729722     t=   258769.0
Qu      65820 E=     -406.5828546763 steps=  500 RMS= 0.89353E-03 Markov E=    -411.3729722     t=   258770.6
Qu      65821 E=     -411.3729199191 steps=  379 RMS= 0.91761E-03 Markov E=    -411.3729722     t=   258771.6
Qu      65822 E=     -396.6805807725 steps=  953 RMS= 0.87373E-03 Markov E=    -411.3729199     t=   258775.1
Qu      65823 E=     -411.3729620361 steps=  338 RMS= 0.93800E-03 Markov E=    -411.3729199     t=   258776.0
Qu      65824 E=     -406.6216551891 steps=  547 RMS= 0.95897E-03 Markov E=    -411.3729620     t=   258777.7
Qu      65825 E=     -395.8118250895 steps=  652 RMS= 0.94656E-03 Markov E=    -411.3729620     t=   258779.8
Qu      65826 E=     -390.8561412584 steps=  698 RMS= 0.93855E-03 Markov E=    -411.3729620     t=   258782.2
Qu      65827 E=     -406.5828523672 steps=  407 RMS= 0.94442E-03 Markov E=    -411.3729620     t=   258783.3
Qu      65828 E=     -393.7083192350 steps=  663 RMS= 0.69143E-03 Markov E=    -411.3729620     t=   258785.6
Qu      65829 E=     -406.5828791630 steps=  537 RMS= 0.83934E-03 Markov E=    -411.3729620     t=   258787.3
Qu      65830 E=     -411.3729592758 steps=  269 RMS= 0.90636E-03 Markov E=    -411.3729620     t=   258787.9
Qu      65831 E=     -411.3729784798 steps=  393 RMS= 0.93824E-03 Markov E=    -411.3729593     t=   258789.0
Qu      65832 E=     -406.6604932708 steps=  554 RMS= 0.97152E-03 Markov E=    -411.3729785     t=   258790.7
Qu      65833 E=     -406.5828699540 steps=  605 RMS= 0.76865E-03 Markov E=    -411.3729785     t=   258792.8
Qu      65834 E=     -406.5828271796 steps=  335 RMS= 0.92964E-03 Markov E=    -411.3729785     t=   258793.6
Qu      65835 E=     -411.3729421529 steps=  353 RMS= 0.98429E-03 Markov E=    -411.3729785     t=   258794.6
Qu      65836 E=     -411.3729838170 steps=  363 RMS= 0.87732E-03 Markov E=    -411.3729422     t=   258795.6
Qu      65837 E=     -411.3729824599 steps=  450 RMS= 0.82268E-03 Markov E=    -411.3729838     t=   258796.9
Qu      65838 E=     -406.5828805028 steps=  392 RMS= 0.98177E-03 Markov E=    -411.3729825     t=   258798.0
Qu      65839 E=     -395.8567003527 steps=  707 RMS= 0.98616E-03 Markov E=    -411.3729825     t=   258800.3
Qu      65840 E=     -406.5828531915 steps=  487 RMS= 0.98258E-03 Markov E=    -411.3729825     t=   258801.8
Qu      65841 E=     -406.5959659353 steps=  655 RMS= 0.97631E-03 Markov E=    -411.3729825     t=   258804.0
Qu      65842 E=     -400.7506835592 steps=  554 RMS= 0.94795E-03 Markov E=    -411.3729825     t=   258805.8
Qu      65843 E=     -410.2607836421 steps=  871 RMS= 0.97380E-03 Markov E=    -411.3729825     t=   258808.8
Qu      65844 E=     -406.5834012933 steps=  599 RMS= 0.96671E-03 Markov E=    -410.2607836     t=   258810.8
Qu      65845 E=     -411.3733976958 steps=  496 RMS= 0.96676E-03 Markov E=    -410.2607836     t=   258812.3
Qu      65846 E=     -406.5828388854 steps=  642 RMS= 0.92696E-03 Markov E=    -411.3733977     t=   258814.5
Qu      65847 E=     -392.2191290723 steps=  639 RMS= 0.86853E-03 Markov E=    -406.5828389     t=   258816.7
Qu      65848 E=     -406.5829735657 steps=  443 RMS= 0.96183E-03 Markov E=    -406.5828389     t=   258818.0
Qu      65849 E=     -406.9152849269 steps=  879 RMS= 0.78384E-03 Markov E=    -406.5829736     t=   258821.2
Qu      65850 E=     -406.9101480306 steps=  653 RMS= 0.75762E-03 Markov E=    -406.9152849     t=   258823.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      65851 E=     -386.4753784857 steps=  477 RMS= 0.81788E-03 Markov E=    -406.9101480     t=   258824.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65852  did not converge
Qu      65852 E=   557870.4833763961 steps= 7002 RMS= 0.22954E-02 Markov E=    -406.9101480     t=   258857.3
Qu      65853 E=     -406.9126750074 steps=  408 RMS= 0.93278E-03 Markov E=    -406.9101480     t=   258858.4
Qu      65854 E=     -406.9126519936 steps=  361 RMS= 0.95003E-03 Markov E=    -406.9126750     t=   258859.4
Qu      65855 E=     -390.9156028025 steps= 1115 RMS= 0.83510E-03 Markov E=    -406.9126520     t=   258863.6
Qu      65856 E=     -406.9126867486 steps=  480 RMS= 0.99955E-03 Markov E=    -406.9126520     t=   258865.0
Qu      65857 E=     -410.7749247777 steps=  465 RMS= 0.98999E-03 Markov E=    -406.9126867     t=   258866.4
Qu      65858 E=     -401.9010407871 steps=  517 RMS= 0.91990E-03 Markov E=    -410.7749248     t=   258868.0
Qu      65859 E=     -406.9126480969 steps=  591 RMS= 0.97242E-03 Markov E=    -410.7749248     t=   258870.0
Qu      65860 E=     -378.7467934747 steps=  612 RMS= 0.94306E-03 Markov E=    -410.7749248     t=   258872.0
Qu      65861 E=     -410.4261139843 steps=  412 RMS= 0.77030E-03 Markov E=    -410.7749248     t=   258873.2
Qu      65862 E=     -410.4261069100 steps=  310 RMS= 0.85363E-03 Markov E=    -410.4261140     t=   258874.0
Qu      65863 E=     -406.4387046959 steps=  475 RMS= 0.84752E-03 Markov E=    -410.4261069     t=   258875.4
Qu      65864 E=     -406.0284536277 steps=  742 RMS= 0.98086E-03 Markov E=    -410.4261069     t=   258878.0
Qu      65865 E=     -388.2885658418 steps=  812 RMS= 0.96452E-03 Markov E=    -410.4261069     t=   258880.8
Qu      65866 E=     -389.1364419614 steps=  617 RMS= 0.90560E-03 Markov E=    -410.4261069     t=   258882.9
Qu      65867 E=     -404.2184273021 steps=  366 RMS= 0.89099E-03 Markov E=    -410.4261069     t=   258883.9
Qu      65868 E=     -406.4386988789 steps=  405 RMS= 0.81140E-03 Markov E=    -410.4261069     t=   258885.0
Qu      65869 E=     -395.3244965835 steps=  719 RMS= 0.68690E-03 Markov E=    -410.4261069     t=   258887.5
Qu      65870 E=     3280.2795070035 steps=  702 RMS= 0.92993E-03 Markov E=    -410.4261069     t=   258889.8
Qu      65871 E=     -400.9428411519 steps=  383 RMS= 0.93194E-03 Markov E=    -410.4261069     t=   258890.9
Qu      65872 E=     -393.4746932579 steps=  702 RMS= 0.82926E-03 Markov E=    -410.4261069     t=   258893.3
Qu      65873 E=     -391.1372061612 steps=  571 RMS= 0.77309E-03 Markov E=    -410.4261069     t=   258895.2
Qu      65874 E=     -397.2728674974 steps=  893 RMS= 0.85802E-03 Markov E=    -410.4261069     t=   258898.5
Qu      65875 E=     -410.0675886614 steps=  684 RMS= 0.77245E-03 Markov E=    -410.4261069     t=   258900.8
Qu      65876 E=     -410.4261258247 steps=  499 RMS= 0.91393E-03 Markov E=    -410.4261069     t=   258902.3
WARNING - Quench   65877  did not converge
Qu      65877 E=  1644854.5051407030 steps=10000 RMS=  2.0569     Markov E=    -410.4261258     t=   258949.1
Qu      65878 E=     -393.4773237499 steps=  546 RMS= 0.82478E-03 Markov E=    -410.4261258     t=   258950.9
Qu      65879 E=     -406.4387188778 steps=  453 RMS= 0.94751E-03 Markov E=    -410.4261258     t=   258952.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65880  did not converge
Qu      65880 E=   418580.1632928789 steps= 5506 RMS= 0.37094E-02 Markov E=    -410.4261258     t=   258977.5
WARNING - Quench   65881  did not converge
Qu      65881 E=   942172.2009189754 steps=10000 RMS=  3.3622     Markov E=    -410.4261258     t=   259023.0
Qu      65882 E=     -393.6739718010 steps=  499 RMS= 0.99652E-03 Markov E=    -410.4261258     t=   259024.5
Qu      65883 E=     -410.4261357000 steps=  544 RMS= 0.99838E-03 Markov E=    -410.4261258     t=   259026.2
Qu      65884 E=     -400.9430225763 steps=  443 RMS= 0.99305E-03 Markov E=    -410.4261357     t=   259027.4
Qu      65885 E=     -411.0271697845 steps=  430 RMS= 0.88270E-03 Markov E=    -410.4261357     t=   259028.7
Qu      65886 E=     -411.0271961705 steps=  448 RMS= 0.84836E-03 Markov E=    -411.0271698     t=   259030.0
Qu      65887 E=     -398.6512847342 steps=  431 RMS= 0.98377E-03 Markov E=    -411.0271962     t=   259031.2
Qu      65888 E=     -378.0722445633 steps=  678 RMS= 0.87240E-03 Markov E=    -411.0271962     t=   259033.5
Qu      65889 E=     -403.2736672262 steps=  392 RMS= 0.98264E-03 Markov E=    -411.0271962     t=   259034.6
Qu      65890 E=     -411.0271710219 steps=  380 RMS= 0.83430E-03 Markov E=    -411.0271962     t=   259035.7
Qu      65891 E=     -387.2234630720 steps=  762 RMS= 0.59791E-03 Markov E=    -411.0271710     t=   259038.2
Qu      65892 E=     -406.0993890973 steps=  450 RMS= 0.84530E-03 Markov E=    -411.0271710     t=   259039.6
Qu      65893 E=     -398.0489707450 steps=  536 RMS= 0.83269E-03 Markov E=    -411.0271710     t=   259041.3
Qu      65894 E=     -410.0685316069 steps=  937 RMS= 0.97856E-03 Markov E=    -411.0271710     t=   259044.6
Qu      65895 E=     -411.0271995774 steps=  369 RMS= 0.91713E-03 Markov E=    -410.0685316     t=   259045.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65896  did not converge
Qu      65896 E=   418581.1496765343 steps= 6715 RMS= 0.23485E-02 Markov E=    -411.0271996     t=   259076.8
Qu      65897 E=     -406.0993982611 steps=  433 RMS= 0.83574E-03 Markov E=    -411.0271996     t=   259078.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65898  did not converge
Qu      65898 E=   557944.7737775993 steps= 6425 RMS= 0.77207E-02 Markov E=    -411.0271996     t=   259106.8
Qu      65899 E=     -399.1022764110 steps=  469 RMS= 0.89971E-03 Markov E=    -411.0271996     t=   259108.2
Qu      65900 E=     2106.6713254331 steps=  787 RMS= 0.80508E-03 Markov E=    -411.0271996     t=   259111.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      65901 E=     -390.7898035480 steps= 1296 RMS= 0.90574E-03 Markov E=    -411.0271996     t=   259116.0
Qu      65902 E=     -396.4497655600 steps=  727 RMS= 0.92528E-03 Markov E=    -411.0271996     t=   259118.6
Qu      65903 E=     -406.0993784326 steps=  646 RMS= 0.76990E-03 Markov E=    -411.0271996     t=   259120.8
Qu      65904 E=     -393.4144111263 steps=  584 RMS= 0.98902E-03 Markov E=    -411.0271996     t=   259122.7
Qu      65905 E=     -411.0272032261 steps=  457 RMS= 0.95496E-03 Markov E=    -411.0271996     t=   259124.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65906  did not converge
Qu      65906 E=   919930.3710195427 steps= 9581 RMS= 0.10004     Markov E=    -411.0272032     t=   259167.7
Qu      65907 E=     -394.7579361627 steps=  511 RMS= 0.94808E-03 Markov E=    -411.0272032     t=   259169.3
Qu      65908 E=     -387.6091928661 steps=  672 RMS= 0.97824E-03 Markov E=    -411.0272032     t=   259171.6
Qu      65909 E=     -411.0272033786 steps=  444 RMS= 0.77411E-03 Markov E=    -411.0272032     t=   259172.9
Qu      65910 E=     -411.0272166871 steps=  446 RMS= 0.77008E-03 Markov E=    -411.0272034     t=   259174.2
Qu      65911 E=     -406.0993762108 steps=  502 RMS= 0.94908E-03 Markov E=    -411.0272167     t=   259175.8
Qu      65912 E=     -411.0271794408 steps=  387 RMS= 0.92022E-03 Markov E=    -411.0272167     t=   259176.8
Qu      65913 E=     -411.0271980622 steps=  316 RMS= 0.92222E-03 Markov E=    -411.0271794     t=   259177.6
Qu      65914 E=     -403.7144521335 steps=  355 RMS= 0.90017E-03 Markov E=    -411.0271981     t=   259178.6
Qu      65915 E=     -411.0271963239 steps=  516 RMS= 0.90572E-03 Markov E=    -411.0271981     t=   259180.2
Qu      65916 E=     -406.0993672777 steps=  417 RMS= 0.90252E-03 Markov E=    -411.0271963     t=   259181.4
Qu      65917 E=     3310.2034240029 steps=  559 RMS= 0.92752E-03 Markov E=    -411.0271963     t=   259183.2
Qu      65918 E=     -411.0271896745 steps=  400 RMS= 0.87479E-03 Markov E=    -411.0271963     t=   259184.3
Qu      65919 E=     -406.0993754743 steps=  523 RMS= 0.94984E-03 Markov E=    -411.0271897     t=   259185.9
Qu      65920 E=     -398.6512706511 steps=  417 RMS= 0.90632E-03 Markov E=    -411.0271897     t=   259187.1
Qu      65921 E=     -382.9181678637 steps=  589 RMS= 0.82057E-03 Markov E=    -411.0271897     t=   259189.0
Qu      65922 E=     -388.7488788844 steps=  725 RMS= 0.67764E-03 Markov E=    -411.0271897     t=   259191.4
Qu      65923 E=     -385.6830359076 steps=  577 RMS= 0.99221E-03 Markov E=    -411.0271897     t=   259193.3
Qu      65924 E=     -411.0272078031 steps=  383 RMS= 0.89506E-03 Markov E=    -411.0271897     t=   259194.4
Qu      65925 E=     -411.0272066416 steps=  412 RMS= 0.66154E-03 Markov E=    -411.0272078     t=   259195.5
Qu      65926 E=     -399.7280756297 steps=  654 RMS= 0.84607E-03 Markov E=    -411.0272066     t=   259197.8
Qu      65927 E=     -389.4679529653 steps=  578 RMS= 0.93941E-03 Markov E=    -411.0272066     t=   259199.7
Qu      65928 E=     -411.0272072242 steps=  479 RMS= 0.71964E-03 Markov E=    -411.0272066     t=   259201.2
Qu      65929 E=     -411.0271887354 steps=  397 RMS= 0.92437E-03 Markov E=    -411.0272072     t=   259202.3
Qu      65930 E=     -406.0993877872 steps=  464 RMS= 0.94409E-03 Markov E=    -411.0271887     t=   259203.7
Qu      65931 E=     -395.3241012472 steps=  576 RMS= 0.95088E-03 Markov E=    -411.0271887     t=   259205.6
Qu      65932 E=     -406.0993658623 steps=  481 RMS= 0.96444E-03 Markov E=    -411.0271887     t=   259207.0
Qu      65933 E=     -411.0271906561 steps=  338 RMS= 0.94770E-03 Markov E=    -411.0271887     t=   259207.9
Qu      65934 E=     -411.0271895419 steps=  452 RMS= 0.91947E-03 Markov E=    -411.0271907     t=   259209.2
Qu      65935 E=     -406.0993870884 steps=  436 RMS= 0.70587E-03 Markov E=    -411.0271895     t=   259210.5
Qu      65936 E=     -411.0272040792 steps=  388 RMS= 0.93815E-03 Markov E=    -411.0271895     t=   259211.6
Qu      65937 E=     -389.9667887907 steps=  747 RMS= 0.84026E-03 Markov E=    -411.0272041     t=   259214.2
Qu      65938 E=     -387.5393670274 steps=  758 RMS= 0.87483E-03 Markov E=    -411.0272041     t=   259216.9
Qu      65939 E=     -402.4811096992 steps=  418 RMS= 0.92870E-03 Markov E=    -411.0272041     t=   259218.1
Qu      65940 E=     -393.8601115608 steps=  755 RMS= 0.96197E-03 Markov E=    -411.0272041     t=   259220.7
Qu      65941 E=     -411.0271940147 steps=  482 RMS= 0.94542E-03 Markov E=    -411.0272041     t=   259222.2
Qu      65942 E=     -411.0271848064 steps=  338 RMS= 0.92045E-03 Markov E=    -411.0271940     t=   259223.1
Qu      65943 E=     2094.8758870233 steps=  769 RMS= 0.93175E-03 Markov E=    -411.0271848     t=   259225.8
Qu      65944 E=     -386.8595072096 steps=  768 RMS= 0.93452E-03 Markov E=    -411.0271848     t=   259228.5
Qu      65945 E=     -406.0993939057 steps=  472 RMS= 0.88903E-03 Markov E=    -411.0271848     t=   259229.9
Qu      65946 E=     -384.2663916337 steps=  788 RMS= 0.81089E-03 Markov E=    -411.0271848     t=   259232.6
Qu      65947 E=     -411.0271868233 steps=  591 RMS= 0.87987E-03 Markov E=    -411.0271848     t=   259234.6
Qu      65948 E=     -411.0271689469 steps=  326 RMS= 0.98923E-03 Markov E=    -411.0271868     t=   259235.4
Qu      65949 E=     -395.5965780542 steps=  569 RMS= 0.93510E-03 Markov E=    -411.0271689     t=   259237.3
Qu      65950 E=     -407.2294698985 steps=  422 RMS= 0.97312E-03 Markov E=    -411.0271689     t=   259238.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      65951 E=     -411.0271877831 steps=  419 RMS= 0.97940E-03 Markov E=    -411.0271689     t=   259239.7
Qu      65952 E=     -406.0993585525 steps=  469 RMS= 0.87349E-03 Markov E=    -411.0271878     t=   259241.0
Qu      65953 E=     -411.0272037330 steps=  461 RMS= 0.86886E-03 Markov E=    -411.0271878     t=   259242.4
Qu      65954 E=     -406.0994020185 steps=  556 RMS= 0.87045E-03 Markov E=    -411.0272037     t=   259244.2
Qu      65955 E=     -400.7569290370 steps=  813 RMS= 0.70030E-03 Markov E=    -411.0272037     t=   259247.1
Qu      65956 E=     2096.3756566029 steps=  943 RMS= 0.95889E-03 Markov E=    -411.0272037     t=   259250.6
Qu      65957 E=     -386.3285979327 steps=  880 RMS= 0.72427E-03 Markov E=    -411.0272037     t=   259253.7
Qu      65958 E=     -392.5536741044 steps=  757 RMS= 0.93497E-03 Markov E=    -411.0272037     t=   259256.4
Qu      65959 E=     -411.0271154563 steps=  850 RMS= 0.82467E-03 Markov E=    -411.0272037     t=   259259.5
Qu      65960 E=     -406.0993468573 steps=  694 RMS= 0.94050E-03 Markov E=    -411.0271155     t=   259261.9
WARNING - Quench   65961  did not converge
Qu      65961 E=   407360.1469005140 steps=10000 RMS=  1.1286     Markov E=    -411.0271155     t=   259308.8
WARNING - Quench   65962  did not converge
Qu      65962 E=   971908.2140964104 steps=10000 RMS=  1.0121     Markov E=    -411.0271155     t=   259355.2
Qu      65963 E=     -405.3281336172 steps=  866 RMS= 0.83768E-03 Markov E=    -411.0271155     t=   259358.4
Qu      65964 E=     -406.0231131262 steps=  733 RMS= 0.81505E-03 Markov E=    -411.0271155     t=   259361.0
Qu      65965 E=     -410.4260968804 steps=  427 RMS= 0.88369E-03 Markov E=    -411.0271155     t=   259362.2
Qu      65966 E=     -410.4643118709 steps=  961 RMS= 0.97152E-03 Markov E=    -410.4260969     t=   259365.7
Qu      65967 E=     -406.4385677372 steps=  857 RMS= 0.99970E-03 Markov E=    -410.4643119     t=   259368.9
Qu      65968 E=     -406.4385418338 steps=  601 RMS= 0.96200E-03 Markov E=    -410.4643119     t=   259370.9
Qu      65969 E=     -399.9828429294 steps=  717 RMS= 0.96313E-03 Markov E=    -410.4643119     t=   259373.4
Qu      65970 E=     -410.4260766691 steps=  667 RMS= 0.88332E-03 Markov E=    -410.4643119     t=   259375.7
Qu      65971 E=     -397.3866164999 steps=  697 RMS= 0.98180E-03 Markov E=    -410.4260767     t=   259378.1
Qu      65972 E=     -388.1333228022 steps=  621 RMS= 0.87297E-03 Markov E=    -410.4260767     t=   259380.2
Qu      65973 E=     -406.4345534118 steps=  727 RMS= 0.88944E-03 Markov E=    -410.4260767     t=   259382.8
Qu      65974 E=     -406.4387033904 steps=  513 RMS= 0.81044E-03 Markov E=    -410.4260767     t=   259384.4
Qu      65975 E=     -394.5667583896 steps=  410 RMS= 0.97035E-03 Markov E=    -410.4260767     t=   259385.5
Qu      65976 E=     -406.4385974916 steps=  406 RMS= 0.99394E-03 Markov E=    -410.4260767     t=   259386.7
Qu      65977 E=     -386.6696976809 steps=  791 RMS= 0.75781E-03 Markov E=    -406.4385975     t=   259389.5
Qu      65978 E=     -381.4919658246 steps=  889 RMS= 0.88462E-03 Markov E=    -406.4385975     t=   259392.7
Qu      65979 E=     -401.8394362650 steps=  604 RMS= 0.59890E-03 Markov E=    -406.4385975     t=   259394.8
Qu      65980 E=     -403.0639061466 steps=  489 RMS= 0.98194E-03 Markov E=    -406.4385975     t=   259396.3
Qu      65981 E=     -406.4386563348 steps=  608 RMS= 0.89722E-03 Markov E=    -406.4385975     t=   259398.3
Qu      65982 E=     -385.4925512733 steps=  528 RMS= 0.87665E-03 Markov E=    -406.4386563     t=   259400.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65983  did not converge
Qu      65983 E=   550037.5802255974 steps= 9006 RMS= 0.64112E-02 Markov E=    -406.4386563     t=   259440.3
Qu      65984 E=     -376.3814605871 steps=  562 RMS= 0.96328E-03 Markov E=    -406.4386563     t=   259442.1
Qu      65985 E=     -393.4188006898 steps=  424 RMS= 0.95000E-03 Markov E=    -406.4386563     t=   259443.3
Qu      65986 E=     -406.4386746304 steps=  425 RMS= 0.94989E-03 Markov E=    -406.4386563     t=   259444.5
Qu      65987 E=     -402.0894582551 steps=  643 RMS= 0.60135E-03 Markov E=    -406.4386746     t=   259446.7
Qu      65988 E=     -406.4386765891 steps=  477 RMS= 0.97830E-03 Markov E=    -406.4386746     t=   259448.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   65989  did not converge
Qu      65989 E=   563066.8714785781 steps= 8726 RMS= 0.13826E-01 Markov E=    -406.4386766     t=   259488.6
Qu      65990 E=     -395.8314337995 steps=  546 RMS= 0.85088E-03 Markov E=    -406.4386766     t=   259490.3
Qu      65991 E=     3334.1763580244 steps=  580 RMS= 0.82474E-03 Markov E=    -406.4386766     t=   259492.2
Qu      65992 E=     -406.4387111090 steps=  391 RMS= 0.90943E-03 Markov E=    -406.4386766     t=   259493.3
Qu      65993 E=     -406.4386814229 steps=  695 RMS= 0.98082E-03 Markov E=    -406.4387111     t=   259495.7
Qu      65994 E=     -396.4034764419 steps=  425 RMS= 0.96119E-03 Markov E=    -406.4386814     t=   259496.9
Qu      65995 E=     -406.6512629476 steps=  708 RMS= 0.68444E-03 Markov E=    -406.4386814     t=   259499.4
Qu      65996 E=     -398.4444732338 steps=  890 RMS= 0.90124E-03 Markov E=    -406.6512629     t=   259502.7
Qu      65997 E=     -386.1161196506 steps=  789 RMS= 0.79907E-03 Markov E=    -406.6512629     t=   259505.4
Qu      65998 E=     -377.5399982812 steps= 1081 RMS= 0.97197E-03 Markov E=    -406.6512629     t=   259509.4
Qu      65999 E=     -396.0358634400 steps=  673 RMS= 0.85723E-03 Markov E=    -406.6512629     t=   259511.8
Qu      66000 E=     -396.2109869073 steps=  893 RMS= 0.70538E-03 Markov E=    -406.6512629     t=   259515.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      66001 E=     -381.2506452607 steps=  653 RMS= 0.63572E-03 Markov E=    -406.6512629     t=   259517.3
Qu      66002 E=     -410.4261615869 steps=  595 RMS= 0.77872E-03 Markov E=    -406.6512629     t=   259519.3
Qu      66003 E=     -386.9507103340 steps=  538 RMS= 0.96822E-03 Markov E=    -410.4261616     t=   259521.0
Qu      66004 E=     -410.4261359857 steps=  540 RMS= 0.97734E-03 Markov E=    -410.4261616     t=   259522.8
Qu      66005 E=     -410.4261213573 steps=  427 RMS= 0.92890E-03 Markov E=    -410.4261360     t=   259524.0
Qu      66006 E=     -406.4386988734 steps=  620 RMS= 0.83102E-03 Markov E=    -410.4261214     t=   259526.1
Qu      66007 E=     -383.2314235975 steps=  481 RMS= 0.93088E-03 Markov E=    -410.4261214     t=   259527.6
Qu      66008 E=     -405.5268097909 steps=  557 RMS= 0.86794E-03 Markov E=    -410.4261214     t=   259529.4
Qu      66009 E=     -410.4261112972 steps=  466 RMS= 0.78378E-03 Markov E=    -410.4261214     t=   259530.8
Qu      66010 E=     -406.4387144930 steps=  425 RMS= 0.77944E-03 Markov E=    -410.4261113     t=   259532.0
Qu      66011 E=     -389.5233075072 steps=  836 RMS= 0.85933E-03 Markov E=    -410.4261113     t=   259535.1
Qu      66012 E=     -410.4260935633 steps=  372 RMS= 0.92038E-03 Markov E=    -410.4261113     t=   259536.1
Qu      66013 E=     -383.4647905683 steps=  824 RMS= 0.69291E-03 Markov E=    -410.4260936     t=   259539.0
Qu      66014 E=     -410.4260884631 steps=  442 RMS= 0.98887E-03 Markov E=    -410.4260936     t=   259540.3
Qu      66015 E=     -406.4387197840 steps=  539 RMS= 0.90584E-03 Markov E=    -410.4260885     t=   259542.0
Qu      66016 E=     -395.9615689937 steps=  770 RMS= 0.87792E-03 Markov E=    -410.4260885     t=   259544.8
Qu      66017 E=     -402.1386973893 steps=  493 RMS= 0.97022E-03 Markov E=    -410.4260885     t=   259546.2
Qu      66018 E=     2092.0980928059 steps=  651 RMS= 0.87428E-03 Markov E=    -410.4260885     t=   259548.5
Qu      66019 E=     -406.4386946758 steps=  589 RMS= 0.99856E-03 Markov E=    -410.4260885     t=   259550.4
Qu      66020 E=     -402.0887780288 steps=  613 RMS= 0.68954E-03 Markov E=    -406.4386947     t=   259552.5
Qu      66021 E=     -389.0135394880 steps=  964 RMS= 0.77506E-03 Markov E=    -406.4386947     t=   259556.2
Qu      66022 E=     -403.5361157566 steps=  509 RMS= 0.92846E-03 Markov E=    -406.4386947     t=   259557.8
Qu      66023 E=     -388.1189107590 steps=  863 RMS= 0.81925E-03 Markov E=    -406.4386947     t=   259561.0
Qu      66024 E=     -394.5407937705 steps=  457 RMS= 0.92858E-03 Markov E=    -406.4386947     t=   259562.3
Qu      66025 E=     -404.4868742699 steps=  700 RMS= 0.85124E-03 Markov E=    -406.4386947     t=   259564.8
Qu      66026 E=     -406.4389286737 steps=  755 RMS= 0.68041E-03 Markov E=    -406.4386947     t=   259567.5
Qu      66027 E=     -393.2307099875 steps=  693 RMS= 0.96198E-03 Markov E=    -406.4389287     t=   259569.9
Qu      66028 E=     -395.6110811763 steps=  654 RMS= 0.98995E-03 Markov E=    -406.4389287     t=   259572.1
Qu      66029 E=     -387.8900180587 steps=  540 RMS= 0.85712E-03 Markov E=    -406.4389287     t=   259573.7
Qu      66030 E=     -400.4985982475 steps=  727 RMS= 0.95193E-03 Markov E=    -406.4389287     t=   259576.3
Qu      66031 E=     -406.4387041974 steps=  702 RMS= 0.85570E-03 Markov E=    -406.4389287     t=   259578.7
Qu      66032 E=     -388.9719613320 steps=  487 RMS= 0.93636E-03 Markov E=    -406.4387042     t=   259580.2
Qu      66033 E=     -378.8546112001 steps= 1250 RMS= 0.90585E-03 Markov E=    -406.4387042     t=   259585.1
Qu      66034 E=     -406.4386644897 steps=  404 RMS= 0.84824E-03 Markov E=    -406.4387042     t=   259586.2
Qu      66035 E=     -400.9430502050 steps=  436 RMS= 0.60954E-03 Markov E=    -406.4386645     t=   259587.5
Qu      66036 E=     -391.4535260739 steps=  712 RMS= 0.69106E-03 Markov E=    -406.4386645     t=   259590.0
WARNING - Quench   66037  did not converge
Qu      66037 E=   919927.9288024284 steps=10000 RMS=  3.9542     Markov E=    -406.4386645     t=   259636.1
Qu      66038 E=     -410.4262522710 steps=  694 RMS= 0.77050E-03 Markov E=    -406.4386645     t=   259638.5
Qu      66039 E=     -395.6790438047 steps=  741 RMS= 0.79743E-03 Markov E=    -410.4262523     t=   259641.1
Qu      66040 E=     -406.4768247637 steps=  484 RMS= 0.98874E-03 Markov E=    -410.4262523     t=   259642.5
Qu      66041 E=     -406.4386965553 steps=  438 RMS= 0.98858E-03 Markov E=    -410.4262523     t=   259643.8
Qu      66042 E=     -388.3547045939 steps=  755 RMS= 0.96978E-03 Markov E=    -410.4262523     t=   259646.5
Qu      66043 E=     -402.0888690141 steps=  643 RMS= 0.97605E-03 Markov E=    -410.4262523     t=   259648.7
Qu      66044 E=     -405.9281844798 steps=  939 RMS= 0.73484E-03 Markov E=    -410.4262523     t=   259652.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66045  did not converge
Qu      66045 E=   560438.0740262484 steps= 7594 RMS= 0.11543E-01 Markov E=    -410.4262523     t=   259686.3
Qu      66046 E=     -398.4969906171 steps=  487 RMS= 0.80304E-03 Markov E=    -410.4262523     t=   259687.7
Qu      66047 E=     -387.2367571621 steps=  697 RMS= 0.97194E-03 Markov E=    -410.4262523     t=   259690.1
Qu      66048 E=     -406.4387293299 steps= 1203 RMS= 0.80303E-03 Markov E=    -410.4262523     t=   259694.6
Qu      66049 E=     -406.4390622396 steps=  576 RMS= 0.84918E-03 Markov E=    -406.4387293     t=   259696.5
Qu      66050 E=     -390.1135567647 steps=  844 RMS= 0.97243E-03 Markov E=    -406.4390622     t=   259699.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      66051 E=     -397.4506787941 steps=  583 RMS= 0.99859E-03 Markov E=    -406.4390622     t=   259701.5
Qu      66052 E=     -410.4261207757 steps=  490 RMS= 0.92923E-03 Markov E=    -406.4390622     t=   259703.0
Qu      66053 E=     -398.6830834984 steps=  784 RMS= 0.93709E-03 Markov E=    -410.4261208     t=   259705.8
Qu      66054 E=     2916.3415261274 steps= 1089 RMS= 0.68247E-03 Markov E=    -410.4261208     t=   259709.8
Qu      66055 E=     -410.4261251388 steps=  437 RMS= 0.99378E-03 Markov E=    -410.4261208     t=   259711.1
Qu      66056 E=     -398.7963422748 steps=  856 RMS= 0.98459E-03 Markov E=    -410.4261251     t=   259714.2
Qu      66057 E=   418580.1633371601 steps= 6117 RMS= 0.95514E-03 Markov E=    -410.4261251     t=   259742.1
Qu      66058 E=     -410.4261198124 steps=  406 RMS= 0.87570E-03 Markov E=    -410.4261251     t=   259743.2
Qu      66059 E=     -406.4386979787 steps=  507 RMS= 0.81055E-03 Markov E=    -410.4261198     t=   259744.8
Qu      66060 E=     -406.4386860912 steps=  795 RMS= 0.66141E-03 Markov E=    -410.4261198     t=   259747.7
Qu      66061 E=     -388.8852155661 steps=  702 RMS= 0.64285E-03 Markov E=    -410.4261198     t=   259750.1
Qu      66062 E=     -410.4260994362 steps=  412 RMS= 0.97544E-03 Markov E=    -410.4261198     t=   259751.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66063  did not converge
Qu      66063 E=   557888.7588368753 steps= 6028 RMS= 0.11547E-01 Markov E=    -410.4260994     t=   259778.5
Qu      66064 E=     -406.1380473939 steps=  789 RMS= 0.91172E-03 Markov E=    -410.4260994     t=   259781.2
Qu      66065 E=     -410.4261176206 steps=  352 RMS= 0.89518E-03 Markov E=    -410.4260994     t=   259782.1
Qu      66066 E=     -410.4261143667 steps=  323 RMS= 0.94185E-03 Markov E=    -410.4261176     t=   259783.0
Qu      66067 E=     -406.4387087760 steps=  422 RMS= 0.93838E-03 Markov E=    -410.4261144     t=   259784.2
Qu      66068 E=     -400.9430013696 steps=  459 RMS= 0.96311E-03 Markov E=    -406.4387088     t=   259785.5
Qu      66069 E=     -405.5268203227 steps=  521 RMS= 0.98033E-03 Markov E=    -406.4387088     t=   259787.2
Qu      66070 E=     -406.4390283092 steps=  606 RMS= 0.90580E-03 Markov E=    -406.4387088     t=   259789.2
Qu      66071 E=     -406.4386989736 steps=  472 RMS= 0.91326E-03 Markov E=    -406.4390283     t=   259790.6
Qu      66072 E=     -406.1701369241 steps=  776 RMS= 0.81762E-03 Markov E=    -406.4386990     t=   259793.3
Qu      66073 E=     -410.4261349896 steps=  532 RMS= 0.97548E-03 Markov E=    -406.4386990     t=   259795.0
Qu      66074 E=     -389.7233637880 steps=  730 RMS= 0.86714E-03 Markov E=    -410.4261350     t=   259797.5
Qu      66075 E=     -410.4260796328 steps=  326 RMS= 0.94685E-03 Markov E=    -410.4261350     t=   259798.4
Qu      66076 E=     -383.8499455834 steps=  608 RMS= 0.97361E-03 Markov E=    -410.4260796     t=   259800.4
Qu      66077 E=     -410.4260959459 steps=  336 RMS= 0.98848E-03 Markov E=    -410.4260796     t=   259801.3
Qu      66078 E=     -396.1895970316 steps=  558 RMS= 0.97469E-03 Markov E=    -410.4260959     t=   259803.1
Qu      66079 E=     -396.7521222699 steps=  595 RMS= 0.91324E-03 Markov E=    -410.4260959     t=   259805.0
Qu      66080 E=     -411.0272022561 steps=  427 RMS= 0.95516E-03 Markov E=    -410.4260959     t=   259806.2
Qu      66081 E=     -405.0024600502 steps= 1095 RMS= 0.74732E-03 Markov E=    -411.0272023     t=   259810.3
Qu      66082 E=     -411.0271948738 steps=  467 RMS= 0.91264E-03 Markov E=    -411.0272023     t=   259811.7
Qu      66083 E=     -379.0417371437 steps=  675 RMS= 0.94382E-03 Markov E=    -411.0271949     t=   259814.0
Qu      66084 E=     -406.0994162340 steps=  739 RMS= 0.96077E-03 Markov E=    -411.0271949     t=   259816.6
Qu      66085 E=     -400.3287649106 steps=  770 RMS= 0.93650E-03 Markov E=    -411.0271949     t=   259819.4
Qu      66086 E=     -411.0272018578 steps=  363 RMS= 0.88545E-03 Markov E=    -411.0271949     t=   259820.4
Qu      66087 E=     -406.0993816072 steps=  542 RMS= 0.98612E-03 Markov E=    -411.0272019     t=   259822.1
Qu      66088 E=     -388.7237046947 steps=  901 RMS= 0.84445E-03 Markov E=    -411.0272019     t=   259825.4
Qu      66089 E=     -381.7369259697 steps=  488 RMS= 0.80954E-03 Markov E=    -411.0272019     t=   259826.9
Qu      66090 E=     -400.3287791925 steps=  819 RMS= 0.74988E-03 Markov E=    -411.0272019     t=   259829.9
Qu      66091 E=     -411.0271910894 steps=  348 RMS= 0.98537E-03 Markov E=    -411.0272019     t=   259830.8
Qu      66092 E=     -390.9051041402 steps= 1199 RMS= 0.73587E-03 Markov E=    -411.0271911     t=   259835.3
Qu      66093 E=     -407.9359569742 steps=  471 RMS= 0.89005E-03 Markov E=    -411.0271911     t=   259836.7
Qu      66094 E=     -406.0993927156 steps=  480 RMS= 0.80560E-03 Markov E=    -411.0271911     t=   259838.1
Qu      66095 E=     -411.0271908314 steps=  371 RMS= 0.92691E-03 Markov E=    -411.0271911     t=   259839.1
Qu      66096 E=     -406.0993950558 steps=  497 RMS= 0.99106E-03 Markov E=    -411.0271908     t=   259840.6
Qu      66097 E=     -399.5971557866 steps=  894 RMS= 0.84070E-03 Markov E=    -411.0271908     t=   259843.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66098  did not converge
Qu      66098 E=   407359.1151124451 steps= 6706 RMS= 0.57013E-02 Markov E=    -411.0271908     t=   259874.8
Qu      66099 E=     -388.7420084743 steps=  819 RMS= 0.67581E-03 Markov E=    -411.0271908     t=   259877.6
Qu      66100 E=     -411.0271781154 steps=  369 RMS= 0.97742E-03 Markov E=    -411.0271908     t=   259878.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      66101 E=     -384.5419869157 steps=  810 RMS= 0.78314E-03 Markov E=    -411.0271781     t=   259881.5
Qu      66102 E=     -406.0668678961 steps=  644 RMS= 0.92519E-03 Markov E=    -411.0271781     t=   259883.7
Qu      66103 E=     -411.0677122476 steps=  781 RMS= 0.79669E-03 Markov E=    -406.0668679     t=   259886.5
Qu      66104 E=     -406.0993685875 steps=  380 RMS= 0.91114E-03 Markov E=    -411.0677122     t=   259887.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66105  did not converge
Qu      66105 E=   557885.8209832279 steps= 5168 RMS= 0.73829E-02 Markov E=    -411.0677122     t=   259911.0
Qu      66106 E=     -370.4785494647 steps= 1021 RMS= 0.93283E-03 Markov E=    -411.0677122     t=   259914.9
Qu      66107 E=     2105.9756830073 steps=  698 RMS= 0.72792E-03 Markov E=    -411.0677122     t=   259917.3
Qu      66108 E=     -411.0271727427 steps=  332 RMS= 0.94520E-03 Markov E=    -411.0677122     t=   259918.1
Qu      66109 E=     -406.0993617980 steps=  691 RMS= 0.54013E-03 Markov E=    -411.0271727     t=   259920.5
Qu      66110 E=     -399.8467153395 steps=  891 RMS= 0.93441E-03 Markov E=    -411.0271727     t=   259923.6
Qu      66111 E=     -411.0272054007 steps=  351 RMS= 0.90116E-03 Markov E=    -411.0271727     t=   259924.6
Qu      66112 E=     -406.1159951405 steps=  456 RMS= 0.96023E-03 Markov E=    -411.0272054     t=   259925.9
Qu      66113 E=     -400.5163914114 steps=  682 RMS= 0.90712E-03 Markov E=    -411.0272054     t=   259928.3
Qu      66114 E=     -395.8517252604 steps=  739 RMS= 0.56781E-03 Markov E=    -411.0272054     t=   259930.9
Qu      66115 E=     -411.0271617268 steps=  303 RMS= 0.97551E-03 Markov E=    -411.0272054     t=   259931.6
Qu      66116 E=     -406.0993891078 steps=  509 RMS= 0.98664E-03 Markov E=    -411.0271617     t=   259933.2
Qu      66117 E=     -410.4261254726 steps=  470 RMS= 0.81524E-03 Markov E=    -411.0271617     t=   259934.7
Qu      66118 E=     -389.4801760863 steps=  868 RMS= 0.98278E-03 Markov E=    -410.4261255     t=   259937.7
Qu      66119 E=     -410.4261124463 steps=  401 RMS= 0.90183E-03 Markov E=    -410.4261255     t=   259938.8
Qu      66120 E=     -406.4386820719 steps=  569 RMS= 0.85016E-03 Markov E=    -410.4261124     t=   259940.6
WARNING - Quench   66121  did not converge
Qu      66121 E=   919927.8971008706 steps=10000 RMS=  1.4805     Markov E=    -406.4386821     t=   259986.4
Qu      66122 E=     -406.4400607709 steps=  688 RMS= 0.91591E-03 Markov E=    -406.4386821     t=   259988.8
Qu      66123 E=     -378.8419700691 steps=  598 RMS= 0.99352E-03 Markov E=    -406.4400608     t=   259990.8
Qu      66124 E=     -404.7951083874 steps=  575 RMS= 0.88700E-03 Markov E=    -406.4400608     t=   259992.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66125  did not converge
Qu      66125 E=   557864.4457294712 steps= 4030 RMS= 0.41571E-02 Markov E=    -404.7951084     t=   260010.8
Qu      66126 E=     -404.7949605632 steps=  334 RMS= 0.90731E-03 Markov E=    -404.7951084     t=   260011.7
Qu      66127 E=     -404.7619186396 steps=  508 RMS= 0.80307E-03 Markov E=    -404.7949606     t=   260013.3
Qu      66128 E=     -389.9424767450 steps=  787 RMS= 0.92322E-03 Markov E=    -404.7619186     t=   260016.1
Qu      66129 E=     -406.4766362892 steps=  713 RMS= 0.95803E-03 Markov E=    -404.7619186     t=   260018.6
Qu      66130 E=     -403.1432558853 steps=  517 RMS= 0.95003E-03 Markov E=    -406.4766363     t=   260020.2
Qu      66131 E=     -382.4033145423 steps=  429 RMS= 0.88745E-03 Markov E=    -406.4766363     t=   260021.5
Qu      66132 E=     -391.4802650994 steps=  535 RMS= 0.91169E-03 Markov E=    -406.4766363     t=   260023.1
Qu      66133 E=     -400.7874760921 steps=  548 RMS= 0.85463E-03 Markov E=    -406.4766363     t=   260024.9
Qu      66134 E=     -389.2542092130 steps=  588 RMS= 0.88050E-03 Markov E=    -406.4766363     t=   260026.7
Qu      66135 E=     -406.4767973352 steps=  432 RMS= 0.99803E-03 Markov E=    -406.4766363     t=   260028.0
Qu      66136 E=     -406.4768367005 steps=  471 RMS= 0.98610E-03 Markov E=    -406.4767973     t=   260029.4
Qu      66137 E=     -406.4768315825 steps=  668 RMS= 0.99932E-03 Markov E=    -406.4768367     t=   260031.7
Qu      66138 E=     -395.6231355219 steps=  643 RMS= 0.99176E-03 Markov E=    -406.4768316     t=   260033.9
Qu      66139 E=     -406.4387171389 steps=  525 RMS= 0.94287E-03 Markov E=    -406.4768316     t=   260035.6
Qu      66140 E=     -406.4355680724 steps=  711 RMS= 0.92248E-03 Markov E=    -406.4387171     t=   260038.1
Qu      66141 E=     -403.5976392250 steps=  459 RMS= 0.91641E-03 Markov E=    -406.4355681     t=   260039.5
Qu      66142 E=     -395.6359201292 steps=  670 RMS= 0.86204E-03 Markov E=    -406.4355681     t=   260041.8
Qu      66143 E=     -406.4387081627 steps=  433 RMS= 0.95107E-03 Markov E=    -406.4355681     t=   260043.0
Qu      66144 E=     -401.4145086032 steps=  513 RMS= 0.84761E-03 Markov E=    -406.4387082     t=   260044.6
Qu      66145 E=     -410.4261314910 steps=  444 RMS= 0.94203E-03 Markov E=    -406.4387082     t=   260045.9
Qu      66146 E=     -403.3101457554 steps=  712 RMS= 0.96611E-03 Markov E=    -410.4261315     t=   260048.4
Qu      66147 E=     -396.0672852489 steps=  725 RMS= 0.94796E-03 Markov E=    -410.4261315     t=   260050.8
Qu      66148 E=     -410.4261071778 steps=  388 RMS= 0.96381E-03 Markov E=    -410.4261315     t=   260051.9
Qu      66149 E=     -385.9898807076 steps=  842 RMS= 0.78831E-03 Markov E=    -410.4261072     t=   260054.8
Qu      66150 E=     -383.8028560606 steps=  785 RMS= 0.95397E-03 Markov E=    -410.4261072     t=   260057.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      66151 E=     -382.7098090278 steps=  570 RMS= 0.99563E-03 Markov E=    -410.4261072     t=   260059.5
Qu      66152 E=     -388.7346780647 steps=  602 RMS= 0.88842E-03 Markov E=    -410.4261072     t=   260061.4
Qu      66153 E=     -406.3312103894 steps=  685 RMS= 0.93656E-03 Markov E=    -410.4261072     t=   260063.8
Qu      66154 E=     -406.4387141054 steps=  445 RMS= 0.79201E-03 Markov E=    -410.4261072     t=   260065.1
Qu      66155 E=     -392.6512317695 steps=  902 RMS= 0.68098E-03 Markov E=    -410.4261072     t=   260068.4
Qu      66156 E=     -393.9047854922 steps=  702 RMS= 0.99766E-03 Markov E=    -410.4261072     t=   260070.8
Qu      66157 E=     -408.8368017483 steps=  370 RMS= 0.95598E-03 Markov E=    -410.4261072     t=   260071.8
Qu      66158 E=     -388.9883333932 steps=  711 RMS= 0.95041E-03 Markov E=    -408.8368017     t=   260074.2
Qu      66159 E=     -400.7154329770 steps=  546 RMS= 0.96125E-03 Markov E=    -408.8368017     t=   260076.0
Qu      66160 E=     -398.2847964910 steps=  738 RMS= 0.88515E-03 Markov E=    -408.8368017     t=   260078.6
Qu      66161 E=     1191.0872246060 steps=  582 RMS= 0.93405E-03 Markov E=    -408.8368017     t=   260080.5
Qu      66162 E=     -408.8368272946 steps=  439 RMS= 0.88364E-03 Markov E=    -408.8368017     t=   260081.7
Qu      66163 E=     -390.1696265140 steps=  799 RMS= 0.76258E-03 Markov E=    -408.8368273     t=   260084.5
Qu      66164 E=     -387.3074477510 steps=  695 RMS= 0.86552E-03 Markov E=    -408.8368273     t=   260087.0
Qu      66165 E=     -390.8191898918 steps=  493 RMS= 0.87440E-03 Markov E=    -408.8368273     t=   260088.5
Qu      66166 E=     -400.7154147562 steps=  566 RMS= 0.76899E-03 Markov E=    -408.8368273     t=   260090.3
Qu      66167 E=     -408.8368368103 steps=  721 RMS= 0.95838E-03 Markov E=    -408.8368273     t=   260092.9
Qu      66168 E=     -404.5520548541 steps=  449 RMS= 0.85435E-03 Markov E=    -408.8368368     t=   260094.2
Qu      66169 E=     -398.9153790898 steps=  817 RMS= 0.58399E-03 Markov E=    -408.8368368     t=   260097.1
Qu      66170 E=     -404.5520820239 steps=  452 RMS= 0.96621E-03 Markov E=    -408.8368368     t=   260098.4
Qu      66171 E=     -400.7154220435 steps=  526 RMS= 0.93408E-03 Markov E=    -408.8368368     t=   260100.1
Qu      66172 E=     -378.9424211787 steps=  812 RMS= 0.89012E-03 Markov E=    -408.8368368     t=   260102.7
Qu      66173 E=     -405.7409853081 steps=  943 RMS= 0.81203E-03 Markov E=    -408.8368368     t=   260106.2
Qu      66174 E=     -408.8368212322 steps=  419 RMS= 0.96136E-03 Markov E=    -408.8368368     t=   260107.4
Qu      66175 E=     -404.5520786243 steps=  499 RMS= 0.95323E-03 Markov E=    -408.8368212     t=   260109.0
Qu      66176 E=     -406.6492927577 steps=  602 RMS= 0.84204E-03 Markov E=    -408.8368212     t=   260111.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66177  did not converge
Qu      66177 E=   407368.8412597665 steps= 6341 RMS= 0.80441E-02 Markov E=    -408.8368212     t=   260140.0
Qu      66178 E=     -408.8368354341 steps=  378 RMS= 0.70881E-03 Markov E=    -408.8368212     t=   260141.1
Qu      66179 E=     -385.2281490601 steps=  634 RMS= 0.97741E-03 Markov E=    -408.8368354     t=   260143.2
Qu      66180 E=     -408.0308129997 steps=  567 RMS= 0.91158E-03 Markov E=    -408.8368354     t=   260145.1
Qu      66181 E=     -408.0308117442 steps=  388 RMS= 0.89781E-03 Markov E=    -408.0308130     t=   260146.2
Qu      66182 E=     -387.5831335762 steps=  817 RMS= 0.73689E-03 Markov E=    -408.0308117     t=   260149.1
Qu      66183 E=     -404.6808690031 steps=  588 RMS= 0.76502E-03 Markov E=    -408.0308117     t=   260151.0
Qu      66184 E=     -408.0308088873 steps=  334 RMS= 0.95602E-03 Markov E=    -408.0308117     t=   260151.9
Qu      66185 E=     -387.2517314800 steps=  621 RMS= 0.98257E-03 Markov E=    -408.0308089     t=   260154.0
Qu      66186 E=     -400.6828152029 steps=  559 RMS= 0.89415E-03 Markov E=    -408.0308089     t=   260155.8
Qu      66187 E=     -400.6827829796 steps=  646 RMS= 0.78800E-03 Markov E=    -408.0308089     t=   260158.0
Qu      66188 E=     -386.3674326579 steps=  712 RMS= 0.77645E-03 Markov E=    -408.0308089     t=   260160.4
WARNING - Quench   66189  did not converge
Qu      66189 E=  1740583.9257719940 steps=10000 RMS=  2.0936     Markov E=    -408.0308089     t=   260206.2
Qu      66190 E=     -399.5132028226 steps=  723 RMS= 0.90623E-03 Markov E=    -408.0308089     t=   260208.8
Qu      66191 E=     -400.6827812497 steps=  514 RMS= 0.97887E-03 Markov E=    -408.0308089     t=   260210.4
Qu      66192 E=     -400.6911835766 steps=  656 RMS= 0.98170E-03 Markov E=    -408.0308089     t=   260212.6
Qu      66193 E=     -408.0307952740 steps=  444 RMS= 0.82296E-03 Markov E=    -408.0308089     t=   260213.9
Qu      66194 E=     -398.8195430898 steps=  570 RMS= 0.89677E-03 Markov E=    -408.0307953     t=   260215.7
Qu      66195 E=     -400.7154093591 steps=  451 RMS= 0.92244E-03 Markov E=    -408.0307953     t=   260217.1
Qu      66196 E=     -383.6764591222 steps=  822 RMS= 0.99749E-03 Markov E=    -408.0307953     t=   260220.0
Qu      66197 E=     -403.2098450869 steps=  436 RMS= 0.81074E-03 Markov E=    -408.0307953     t=   260221.3
Qu      66198 E=     -376.7561853825 steps=  667 RMS= 0.89845E-03 Markov E=    -408.0307953     t=   260223.6
Qu      66199 E=     -400.7232132686 steps=  684 RMS= 0.61754E-03 Markov E=    -408.0307953     t=   260225.9
Qu      66200 E=     -365.9590423022 steps=  516 RMS= 0.86640E-03 Markov E=    -408.0307953     t=   260227.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      66201 E=     -388.2791907491 steps=  692 RMS= 0.79695E-03 Markov E=    -408.0307953     t=   260229.9
Qu      66202 E=     -400.5289838539 steps=  783 RMS= 0.95755E-03 Markov E=    -408.0307953     t=   260232.6
Qu      66203 E=     -402.8697787914 steps=  666 RMS= 0.98167E-03 Markov E=    -408.0307953     t=   260234.9
Qu      66204 E=     -398.4277422455 steps=  558 RMS= 0.80144E-03 Markov E=    -408.0307953     t=   260236.7
Qu      66205 E=     -386.4827941024 steps=  675 RMS= 0.96934E-03 Markov E=    -408.0307953     t=   260239.1
Qu      66206 E=     -378.5814788811 steps=  493 RMS= 0.73389E-03 Markov E=    -408.0307953     t=   260240.5
Qu      66207 E=     -400.7109281594 steps=  833 RMS= 0.54610E-03 Markov E=    -408.0307953     t=   260243.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66208  did not converge
Qu      66208 E=     -397.8902614205 steps=  993 RMS=  5.0147     Markov E=    -408.0307953     t=   260247.2
Qu      66209 E=     -408.0307838857 steps=  390 RMS= 0.83314E-03 Markov E=    -408.0307953     t=   260248.3
Qu      66210 E=     -404.6706146617 steps=  653 RMS= 0.99216E-03 Markov E=    -408.0307839     t=   260250.4
Qu      66211 E=     -399.9920145528 steps=  385 RMS= 0.85143E-03 Markov E=    -408.0307839     t=   260251.5
Qu      66212 E=     -402.8670034221 steps=  503 RMS= 0.98253E-03 Markov E=    -408.0307839     t=   260253.1
Qu      66213 E=     -390.4604486151 steps=  836 RMS= 0.92193E-03 Markov E=    -408.0307839     t=   260255.9
Qu      66214 E=     -391.6457072782 steps=  643 RMS= 0.86830E-03 Markov E=    -408.0307839     t=   260258.2
Qu      66215 E=     -400.6848027388 steps=  765 RMS= 0.70933E-03 Markov E=    -408.0307839     t=   260260.8
Qu      66216 E=     -408.0308127909 steps=  498 RMS= 0.82039E-03 Markov E=    -408.0307839     t=   260262.3
Qu      66217 E=     -402.8697721082 steps=  422 RMS= 0.97888E-03 Markov E=    -408.0308128     t=   260263.5
Qu      66218 E=     -388.7020560232 steps=  726 RMS= 0.91889E-03 Markov E=    -408.0308128     t=   260266.0
Qu      66219 E=     -393.7519847771 steps=  449 RMS= 0.94406E-03 Markov E=    -408.0308128     t=   260267.3
Qu      66220 E=     -387.1514840946 steps=  845 RMS= 0.97330E-03 Markov E=    -408.0308128     t=   260270.3
Qu      66221 E=     -396.8980929920 steps=  452 RMS= 0.94016E-03 Markov E=    -408.0308128     t=   260271.7
Qu      66222 E=     -400.6827763724 steps=  658 RMS= 0.87276E-03 Markov E=    -408.0308128     t=   260273.9
Qu      66223 E=     -398.9707895945 steps=  790 RMS= 0.95828E-03 Markov E=    -408.0308128     t=   260276.6
Qu      66224 E=     -400.6827544953 steps=  494 RMS= 0.92860E-03 Markov E=    -408.0308128     t=   260278.1
Qu      66225 E=     -405.8363780441 steps=  733 RMS= 0.83051E-03 Markov E=    -408.0308128     t=   260280.8
Qu      66226 E=     -391.0526817514 steps=  607 RMS= 0.98621E-03 Markov E=    -405.8363780     t=   260282.8
Qu      66227 E=     -401.9724380961 steps=  385 RMS= 0.90710E-03 Markov E=    -405.8363780     t=   260283.8
Qu      66228 E=     -387.4548365909 steps=  825 RMS= 0.73720E-03 Markov E=    -405.8363780     t=   260286.8
Qu      66229 E=     -405.4727473675 steps=  547 RMS= 0.97199E-03 Markov E=    -405.8363780     t=   260288.6
Qu      66230 E=     -401.9724570886 steps=  476 RMS= 0.91003E-03 Markov E=    -405.8363780     t=   260290.0
Qu      66231 E=     -401.9724884996 steps=  516 RMS= 0.99896E-03 Markov E=    -405.8363780     t=   260291.6
Qu      66232 E=     -401.9724762600 steps=  457 RMS= 0.96711E-03 Markov E=    -405.8363780     t=   260293.0
Qu      66233 E=     -401.9758844829 steps=  763 RMS= 0.95016E-03 Markov E=    -405.8363780     t=   260295.6
Qu      66234 E=     -401.9724854904 steps=  561 RMS= 0.97127E-03 Markov E=    -405.8363780     t=   260297.4
Qu      66235 E=     -401.9724644765 steps=  409 RMS= 0.87960E-03 Markov E=    -405.8363780     t=   260298.5
Qu      66236 E=     -401.9866881777 steps=  885 RMS= 0.77968E-03 Markov E=    -405.8363780     t=   260301.7
Qu      66237 E=     -405.8363711663 steps=  407 RMS= 0.83588E-03 Markov E=    -405.8363780     t=   260302.9
Qu      66238 E=     -405.8363881052 steps=  444 RMS= 0.85993E-03 Markov E=    -405.8363712     t=   260304.2
Qu      66239 E=     -386.3557660116 steps=  688 RMS= 0.91248E-03 Markov E=    -405.8363881     t=   260306.5
Qu      66240 E=     -401.9849783830 steps=  848 RMS= 0.98335E-03 Markov E=    -405.8363881     t=   260309.6
Qu      66241 E=     -401.9724915181 steps=  505 RMS= 0.86700E-03 Markov E=    -405.8363881     t=   260311.1
Qu      66242 E=     -401.9683830963 steps=  612 RMS= 0.98966E-03 Markov E=    -405.8363881     t=   260313.1
Qu      66243 E=     -401.9724122969 steps=  424 RMS= 0.83731E-03 Markov E=    -401.9683831     t=   260314.3
Qu      66244 E=     -401.9724751743 steps=  694 RMS= 0.83875E-03 Markov E=    -401.9724123     t=   260316.8
Qu      66245 E=     -401.9827763717 steps=  603 RMS= 0.97899E-03 Markov E=    -401.9724752     t=   260318.7
Qu      66246 E=     -401.9724610298 steps=  430 RMS= 0.84768E-03 Markov E=    -401.9827764     t=   260320.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66247  did not converge
Qu      66247 E=   698112.9919944099 steps= 5443 RMS= 0.10550E-01 Markov E=    -401.9724610     t=   260344.3
Qu      66248 E=     -392.9630007954 steps=  517 RMS= 0.97442E-03 Markov E=    -401.9724610     t=   260345.9
Qu      66249 E=     -405.8363455377 steps=  419 RMS= 0.94249E-03 Markov E=    -401.9724610     t=   260347.1
Qu      66250 E=     -405.3455423481 steps=  681 RMS= 0.89476E-03 Markov E=    -405.8363455     t=   260349.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      66251 E=     -371.3202254038 steps=  885 RMS= 0.89976E-03 Markov E=    -405.3455423     t=   260352.6
Qu      66252 E=     -390.8754634540 steps=  438 RMS= 0.85482E-03 Markov E=    -405.3455423     t=   260353.9
Qu      66253 E=     -384.7644154173 steps=  881 RMS= 0.53451E-03 Markov E=    -405.3455423     t=   260357.1
Qu      66254 E=     -386.8374523672 steps=  722 RMS= 0.95415E-03 Markov E=    -405.3455423     t=   260359.6
Qu      66255 E=     -399.4961227643 steps=  540 RMS= 0.95538E-03 Markov E=    -405.3455423     t=   260361.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66256  did not converge
Qu      66256 E=   557874.9401853635 steps= 6331 RMS= 0.54244E-02 Markov E=    -405.3455423     t=   260390.4
Qu      66257 E=     -405.3455336686 steps=  380 RMS= 0.87345E-03 Markov E=    -405.3455423     t=   260391.4
Qu      66258 E=     -388.2694499889 steps= 1187 RMS= 0.99412E-03 Markov E=    -405.3455337     t=   260396.1
Qu      66259 E=     -379.8517732188 steps=  771 RMS= 0.61532E-03 Markov E=    -405.3455337     t=   260398.9
Qu      66260 E=     -382.7350740917 steps=  902 RMS= 0.92845E-03 Markov E=    -405.3455337     t=   260402.1
Qu      66261 E=     -400.3291838898 steps=  823 RMS= 0.60028E-03 Markov E=    -405.3455337     t=   260405.0
Qu      66262 E=     -400.8955348979 steps=  452 RMS= 0.95791E-03 Markov E=    -405.3455337     t=   260406.3
Qu      66263 E=     -402.2279547930 steps=  406 RMS= 0.84333E-03 Markov E=    -405.3455337     t=   260407.5
Qu      66264 E=     -390.2142815586 steps=  599 RMS= 0.80095E-03 Markov E=    -405.3455337     t=   260409.4
Qu      66265 E=     -402.2279530301 steps=  465 RMS= 0.70378E-03 Markov E=    -405.3455337     t=   260410.8
Qu      66266 E=     -394.8072729398 steps=  562 RMS= 0.91348E-03 Markov E=    -405.3455337     t=   260412.6
Qu      66267 E=     -405.3455463842 steps=  380 RMS= 0.99669E-03 Markov E=    -405.3455337     t=   260413.7
Qu      66268 E=     -398.0941863613 steps=  537 RMS= 0.93966E-03 Markov E=    -405.3455464     t=   260415.4
Qu      66269 E=     -395.4269181550 steps=  660 RMS= 0.88848E-03 Markov E=    -405.3455464     t=   260417.6
Qu      66270 E=     -402.2352807143 steps=  400 RMS= 0.88461E-03 Markov E=    -405.3455464     t=   260418.8
Qu      66271 E=     2093.3728590828 steps=  774 RMS= 0.98980E-03 Markov E=    -405.3455464     t=   260421.5
Qu      66272 E=     -392.6797218498 steps=  755 RMS= 0.95724E-03 Markov E=    -405.3455464     t=   260424.2
Qu      66273 E=     -395.9325477589 steps=  508 RMS= 0.75074E-03 Markov E=    -405.3455464     t=   260425.8
Qu      66274 E=     -397.0190386823 steps=  428 RMS= 0.92361E-03 Markov E=    -405.3455464     t=   260427.1
Qu      66275 E=     -386.5079840153 steps=  738 RMS= 0.99071E-03 Markov E=    -405.3455464     t=   260429.7
Qu      66276 E=     -393.0974175050 steps=  658 RMS= 0.97878E-03 Markov E=    -405.3455464     t=   260431.9
Qu      66277 E=     -381.7369488692 steps=  481 RMS= 0.94512E-03 Markov E=    -405.3455464     t=   260433.3
Qu      66278 E=     -390.7405007639 steps=  465 RMS= 0.92682E-03 Markov E=    -405.3455464     t=   260434.7
Qu      66279 E=     -379.5097136324 steps=  960 RMS= 0.81230E-03 Markov E=    -405.3455464     t=   260438.3
Qu      66280 E=     -389.2399013007 steps=  776 RMS= 0.93567E-03 Markov E=    -405.3455464     t=   260441.1
Qu      66281 E=     -399.4902294438 steps=  505 RMS= 0.87244E-03 Markov E=    -405.3455464     t=   260442.7
Qu      66282 E=     -390.7379849968 steps=  585 RMS= 0.93059E-03 Markov E=    -405.3455464     t=   260444.6
Qu      66283 E=     -393.9113723306 steps=  526 RMS= 0.85354E-03 Markov E=    -405.3455464     t=   260446.3
Qu      66284 E=     -400.8955341799 steps=  413 RMS= 0.71379E-03 Markov E=    -405.3455464     t=   260447.5
Qu      66285 E=     -399.3727155724 steps=  373 RMS= 0.97461E-03 Markov E=    -405.3455464     t=   260448.5
Qu      66286 E=     -405.3455532392 steps=  338 RMS= 0.85698E-03 Markov E=    -405.3455464     t=   260449.4
Qu      66287 E=     -405.3455377000 steps=  455 RMS= 0.88968E-03 Markov E=    -405.3455532     t=   260450.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66288  did not converge
Qu      66288 E=   418589.7198525163 steps= 6570 RMS= 0.10828E-01 Markov E=    -405.3455377     t=   260480.7
Qu      66289 E=     -405.3455336524 steps=  359 RMS= 0.94545E-03 Markov E=    -405.3455377     t=   260481.7
Qu      66290 E=     -405.3455128965 steps=  350 RMS= 0.77781E-03 Markov E=    -405.3455337     t=   260482.6
Qu      66291 E=     -402.2854091256 steps=  762 RMS= 0.97447E-03 Markov E=    -405.3455129     t=   260485.3
Qu      66292 E=     -379.6528074143 steps=  667 RMS= 0.69232E-03 Markov E=    -405.3455129     t=   260487.6
Qu      66293 E=     -407.3525323364 steps=  554 RMS= 0.86180E-03 Markov E=    -405.3455129     t=   260489.4
Qu      66294 E=     -407.3525229570 steps=  383 RMS= 0.81318E-03 Markov E=    -407.3525323     t=   260490.4
Qu      66295 E=     -385.1590588214 steps=  826 RMS= 0.87646E-03 Markov E=    -407.3525230     t=   260493.3
Qu      66296 E=     -407.3525284002 steps=  316 RMS= 0.93692E-03 Markov E=    -407.3525230     t=   260494.2
Qu      66297 E=     -383.3949205163 steps=  497 RMS= 0.97125E-03 Markov E=    -407.3525284     t=   260495.6
Qu      66298 E=     -407.3525272892 steps=  407 RMS= 0.99901E-03 Markov E=    -407.3525284     t=   260496.8
WARNING - Quench   66299  did not converge
Qu      66299 E=   912839.6199848016 steps=10000 RMS= 0.15315     Markov E=    -407.3525273     t=   260542.0
Qu      66300 E=     -398.9534266274 steps=  674 RMS= 0.82684E-03 Markov E=    -407.3525273     t=   260544.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      66301 E=     -397.1978853065 steps=  534 RMS= 0.98801E-03 Markov E=    -407.3525273     t=   260546.0
Qu      66302 E=     -412.1369230355 steps=  333 RMS= 0.95779E-03 Markov E=    -407.3525273     t=   260546.9
Qu      66303 E=     -395.8821834228 steps=  537 RMS= 0.99620E-03 Markov E=    -412.1369230     t=   260548.6
Qu      66304 E=     -401.7438338068 steps=  663 RMS= 0.81102E-03 Markov E=    -412.1369230     t=   260550.9
Qu      66305 E=     -412.1369471930 steps=  328 RMS= 0.99593E-03 Markov E=    -412.1369230     t=   260551.8
Qu      66306 E=     -411.9595086841 steps=  691 RMS= 0.98833E-03 Markov E=    -412.1369472     t=   260554.2
Qu      66307 E=     -392.1934599237 steps=  550 RMS= 0.92630E-03 Markov E=    -411.9595087     t=   260555.9
Qu      66308 E=     -407.2419599274 steps=  555 RMS= 0.93356E-03 Markov E=    -411.9595087     t=   260557.7
Qu      66309 E=     -412.1369690328 steps=  427 RMS= 0.53314E-03 Markov E=    -411.9595087     t=   260559.0
Qu      66310 E=     -407.3525435348 steps=  434 RMS= 0.97309E-03 Markov E=    -412.1369690     t=   260560.3
Qu      66311 E=     -388.5183808517 steps=  687 RMS= 0.85448E-03 Markov E=    -412.1369690     t=   260562.6
Qu      66312 E=     -412.1369580156 steps=  411 RMS= 0.80650E-03 Markov E=    -412.1369690     t=   260563.8
Qu      66313 E=     -389.2852433272 steps=  496 RMS= 0.96826E-03 Markov E=    -412.1369580     t=   260565.3
Qu      66314 E=     -411.5192815077 steps=  378 RMS= 0.97236E-03 Markov E=    -412.1369580     t=   260566.3
Qu      66315 E=     -395.6146860440 steps=  713 RMS= 0.90266E-03 Markov E=    -411.5192815     t=   260568.9
Qu      66316 E=     -386.8271652619 steps=  827 RMS= 0.99923E-03 Markov E=    -411.5192815     t=   260571.9
Qu      66317 E=     -400.4402274035 steps=  779 RMS= 0.91976E-03 Markov E=    -411.5192815     t=   260574.7
Qu      66318 E=     -407.6596929673 steps=  741 RMS= 0.83499E-03 Markov E=    -411.5192815     t=   260577.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66319  did not converge
Qu      66319 E=   163777.7755935805 steps=  305 RMS=  72159.     Markov E=    -411.5192815     t=   260578.9
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      66320 E=     -408.2676149073 steps=  318 RMS= 0.94832E-03 Markov E=    -411.5192815     t=   260579.7
Qu      66321 E=     -407.4348654537 steps=  745 RMS= 0.98201E-03 Markov E=    -411.5192815     t=   260582.3
Qu      66322 E=     -411.5192930454 steps=  377 RMS= 0.85744E-03 Markov E=    -411.5192815     t=   260583.4
Qu      66323 E=     -395.4334649431 steps=  902 RMS= 0.96819E-03 Markov E=    -411.5192930     t=   260586.7
Qu      66324 E=     -397.4621397692 steps=  674 RMS= 0.91493E-03 Markov E=    -411.5192930     t=   260589.0
Qu      66325 E=     -407.6764699404 steps=  510 RMS= 0.98027E-03 Markov E=    -411.5192930     t=   260590.6
Qu      66326 E=     -407.6736464065 steps=  472 RMS= 0.79360E-03 Markov E=    -411.5192930     t=   260592.0
Qu      66327 E=     -411.5193245695 steps=  424 RMS= 0.87513E-03 Markov E=    -411.5192930     t=   260593.2
Qu      66328 E=     -397.4682028821 steps=  860 RMS= 0.76788E-03 Markov E=    -411.5193246     t=   260596.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66329  did not converge
Qu      66329 E=     -391.0379424566 steps=  989 RMS= 0.16428     Markov E=    -411.5193246     t=   260600.1
WARNING - Quench   66330  did not converge
Qu      66330 E=  1644848.1797101810 steps=10000 RMS= 0.56045     Markov E=    -411.5193246     t=   260645.6
Qu      66331 E=     -402.3672826190 steps=  610 RMS= 0.99516E-03 Markov E=    -411.5193246     t=   260647.7
Qu      66332 E=     -403.4331293399 steps=  388 RMS= 0.81604E-03 Markov E=    -411.5193246     t=   260648.7
Qu      66333 E=     -395.8939514321 steps=  778 RMS= 0.82824E-03 Markov E=    -411.5193246     t=   260651.5
Qu      66334 E=     -411.5192910082 steps=  401 RMS= 0.85194E-03 Markov E=    -411.5193246     t=   260652.6
Qu      66335 E=     -397.8495296644 steps=  656 RMS= 0.87586E-03 Markov E=    -411.5192910     t=   260654.8
Qu      66336 E=     -401.0458889980 steps=  375 RMS= 0.98643E-03 Markov E=    -411.5192910     t=   260655.8
Qu      66337 E=     2110.8942175363 steps=  573 RMS= 0.97345E-03 Markov E=    -411.5192910     t=   260657.6
Qu      66338 E=     -397.0212104479 steps=  581 RMS= 0.89234E-03 Markov E=    -411.5192910     t=   260659.5
Qu      66339 E=     -403.5692728504 steps=  490 RMS= 0.90535E-03 Markov E=    -411.5192910     t=   260661.0
Qu      66340 E=     -394.4746752509 steps=  500 RMS= 0.92755E-03 Markov E=    -411.5192910     t=   260662.5
Qu      66341 E=     -408.1686132065 steps=  650 RMS= 0.73200E-03 Markov E=    -411.5192910     t=   260664.7
Qu      66342 E=     -411.5193172010 steps=  598 RMS= 0.89808E-03 Markov E=    -411.5192910     t=   260666.7
Qu      66343 E=     -407.6596960505 steps=  715 RMS= 0.90054E-03 Markov E=    -411.5193172     t=   260669.3
Qu      66344 E=     -382.4612879144 steps=  533 RMS= 0.98449E-03 Markov E=    -411.5193172     t=   260671.0
Qu      66345 E=     -407.6597250385 steps=  437 RMS= 0.85880E-03 Markov E=    -411.5193172     t=   260672.3
Qu      66346 E=     -407.6597041813 steps=  677 RMS= 0.95569E-03 Markov E=    -411.5193172     t=   260674.6
Qu      66347 E=     3276.7847975871 steps=  482 RMS= 0.91329E-03 Markov E=    -411.5193172     t=   260676.1
Qu      66348 E=     -407.6597074949 steps=  427 RMS= 0.83428E-03 Markov E=    -411.5193172     t=   260677.4
Qu      66349 E=     -411.5157597249 steps=  637 RMS= 0.88449E-03 Markov E=    -411.5193172     t=   260679.5
WARNING - Quench   66350  did not converge
Qu      66350 E=   418579.2559004817 steps=10000 RMS= 0.96483     Markov E=    -411.5157597     t=   260726.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      66351 E=     -411.5192810805 steps=  362 RMS= 0.98277E-03 Markov E=    -411.5157597     t=   260727.1
Qu      66352 E=     -402.8249689955 steps=  622 RMS= 0.71880E-03 Markov E=    -411.5192811     t=   260729.2
Qu      66353 E=     -402.8249477425 steps=  420 RMS= 0.93469E-03 Markov E=    -411.5192811     t=   260730.4
Qu      66354 E=     -399.1239443457 steps=  548 RMS= 0.92259E-03 Markov E=    -411.5192811     t=   260732.2
Qu      66355 E=     -407.6597080782 steps=  431 RMS= 0.71684E-03 Markov E=    -411.5192811     t=   260733.4
Qu      66356 E=     -411.5193079639 steps=  366 RMS= 0.99111E-03 Markov E=    -411.5192811     t=   260734.4
Qu      66357 E=     -411.5192954226 steps=  346 RMS= 0.94278E-03 Markov E=    -411.5193080     t=   260735.4
Qu      66358 E=     -395.7056500897 steps=  661 RMS= 0.89670E-03 Markov E=    -411.5192954     t=   260737.6
Qu      66359 E=     -407.6620226113 steps=  482 RMS= 0.89912E-03 Markov E=    -411.5192954     t=   260739.1
Qu      66360 E=     -402.3672440515 steps=  641 RMS= 0.98040E-03 Markov E=    -411.5192954     t=   260741.2
Qu      66361 E=     -407.6596996953 steps=  458 RMS= 0.97842E-03 Markov E=    -411.5192954     t=   260742.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66362  did not converge
Qu      66362 E=   418576.7331774004 steps= 6656 RMS= 0.46172E-02 Markov E=    -411.5192954     t=   260773.6
Qu      66363 E=     -411.5192917748 steps=  338 RMS= 0.97982E-03 Markov E=    -411.5192954     t=   260774.5
Qu      66364 E=   161533.1985848843 steps= 4510 RMS= 0.69367E-03 Markov E=    -411.5192918     t=   260794.6
Qu      66365 E=     -392.1195181296 steps=  539 RMS= 0.91180E-03 Markov E=    -411.5192918     t=   260796.3
Qu      66366 E=     -407.6597001777 steps=  544 RMS= 0.95792E-03 Markov E=    -411.5192918     t=   260798.0
Qu      66367 E=     -407.6596815595 steps=  543 RMS= 0.94120E-03 Markov E=    -411.5192918     t=   260799.8
Qu      66368 E=     -411.5193154567 steps=  500 RMS= 0.78194E-03 Markov E=    -407.6596816     t=   260801.3
Qu      66369 E=     -411.5193013029 steps=  335 RMS= 0.98481E-03 Markov E=    -411.5193155     t=   260802.2
Qu      66370 E=     -407.6764772960 steps=  545 RMS= 0.91114E-03 Markov E=    -411.5193013     t=   260804.0
Qu      66371 E=     -403.2000488629 steps=  522 RMS= 0.91327E-03 Markov E=    -411.5193013     t=   260805.6
Qu      66372 E=   147671.6018050187 steps= 3810 RMS= 0.92340E-03 Markov E=    -411.5193013     t=   260822.6
Qu      66373 E=     -407.6556475780 steps=  787 RMS= 0.85024E-03 Markov E=    -411.5193013     t=   260825.4
Qu      66374 E=     -407.6597233437 steps=  551 RMS= 0.60929E-03 Markov E=    -411.5193013     t=   260827.2
Qu      66375 E=     -399.9301158559 steps=  858 RMS= 0.70690E-03 Markov E=    -411.5193013     t=   260830.3
Qu      66376 E=     -411.5192841942 steps=  334 RMS= 0.98431E-03 Markov E=    -411.5193013     t=   260831.2
Qu      66377 E=     -398.9585773617 steps=  418 RMS= 0.78163E-03 Markov E=    -411.5192842     t=   260832.4
Qu      66378 E=     -411.5194001422 steps=  661 RMS= 0.89982E-03 Markov E=    -411.5192842     t=   260834.7
Qu      66379 E=     -394.9990385481 steps=  596 RMS= 0.95813E-03 Markov E=    -411.5194001     t=   260836.6
Qu      66380 E=     -407.6597123626 steps=  447 RMS= 0.61657E-03 Markov E=    -411.5194001     t=   260838.0
Qu      66381 E=     -395.1627410332 steps=  813 RMS= 0.86007E-03 Markov E=    -411.5194001     t=   260840.9
Qu      66382 E=     -411.5193085528 steps=  335 RMS= 0.91744E-03 Markov E=    -411.5194001     t=   260841.7
Qu      66383 E=     -410.3506501032 steps=  902 RMS= 0.97863E-03 Markov E=    -411.5193086     t=   260845.1
Qu      66384 E=     -407.6597134757 steps=  467 RMS= 0.86269E-03 Markov E=    -411.5193086     t=   260846.5
Qu      66385 E=     -411.5193056849 steps=  378 RMS= 0.91244E-03 Markov E=    -411.5193086     t=   260847.5
Qu      66386 E=     -403.2000632046 steps=  670 RMS= 0.93511E-03 Markov E=    -411.5193057     t=   260849.8
Qu      66387 E=     -402.0448336298 steps=  700 RMS= 0.80466E-03 Markov E=    -411.5193057     t=   260852.3
Qu      66388 E=     -407.6597121666 steps=  455 RMS= 0.96490E-03 Markov E=    -411.5193057     t=   260853.6
Qu      66389 E=     -411.5193052874 steps=  443 RMS= 0.91768E-03 Markov E=    -411.5193057     t=   260854.9
Qu      66390 E=     -394.0437800910 steps=  601 RMS= 0.86031E-03 Markov E=    -411.5193053     t=   260856.9
Qu      66391 E=     -411.5193059825 steps=  407 RMS= 0.99816E-03 Markov E=    -411.5193053     t=   260858.1
Qu      66392 E=     -402.9435032844 steps=  697 RMS= 0.91970E-03 Markov E=    -411.5193060     t=   260860.5
Qu      66393 E=     -404.3163528994 steps=  452 RMS= 0.98615E-03 Markov E=    -411.5193060     t=   260861.8
Qu      66394 E=     -407.6597989179 steps=  693 RMS= 0.83007E-03 Markov E=    -411.5193060     t=   260864.3
Qu      66395 E=     -394.1724915540 steps=  533 RMS= 0.95263E-03 Markov E=    -411.5193060     t=   260865.9
Qu      66396 E=     -410.3506517293 steps=  371 RMS= 0.97010E-03 Markov E=    -411.5193060     t=   260867.0
Qu      66397 E=     -400.5847699382 steps=  711 RMS= 0.77140E-03 Markov E=    -411.5193060     t=   260869.5
Qu      66398 E=     -411.5192988186 steps=  309 RMS= 0.77213E-03 Markov E=    -411.5193060     t=   260870.3
Qu      66399 E=     3317.2478510150 steps=  899 RMS= 0.63606E-03 Markov E=    -411.5192988     t=   260873.6
Qu      66400 E=     -407.5771990733 steps=  835 RMS= 0.39917E-03 Markov E=    -411.5192988     t=   260876.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      66401 E=     -399.7008547177 steps=  623 RMS= 0.85745E-03 Markov E=    -411.5192988     t=   260878.8
Qu      66402 E=     -381.4337932992 steps=  571 RMS= 0.95298E-03 Markov E=    -411.5192988     t=   260880.7
Qu      66403 E=     -399.9301320971 steps=  683 RMS= 0.71434E-03 Markov E=    -411.5192988     t=   260883.1
Qu      66404 E=     -408.2676750598 steps=  518 RMS= 0.82390E-03 Markov E=    -411.5192988     t=   260884.7
Qu      66405 E=     -395.1627432249 steps=  628 RMS= 0.92893E-03 Markov E=    -411.5192988     t=   260886.8
Qu      66406 E=     -399.9118343065 steps=  481 RMS= 0.91082E-03 Markov E=    -411.5192988     t=   260888.2
Qu      66407 E=     -407.6597182490 steps=  556 RMS= 0.86748E-03 Markov E=    -411.5192988     t=   260890.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66408  did not converge
Qu      66408 E=   557876.5588516821 steps= 7758 RMS= 0.12978E-01 Markov E=    -411.5192988     t=   260926.1
Qu      66409 E=     -410.3506194928 steps=  398 RMS= 0.92781E-03 Markov E=    -411.5192988     t=   260927.2
Qu      66410 E=     -407.6597160969 steps=  476 RMS= 0.82689E-03 Markov E=    -411.5192988     t=   260928.7
Qu      66411 E=     -411.5193247850 steps=  564 RMS= 0.81266E-03 Markov E=    -407.6597161     t=   260930.6
Qu      66412 E=     -388.6668703105 steps=  606 RMS= 0.94645E-03 Markov E=    -411.5193248     t=   260932.6
Qu      66413 E=     -396.4439307753 steps=  484 RMS= 0.95385E-03 Markov E=    -411.5193248     t=   260934.0
Qu      66414 E=     -397.4622036086 steps=  645 RMS= 0.73868E-03 Markov E=    -411.5193248     t=   260936.2
Qu      66415 E=     -411.5193199602 steps=  470 RMS= 0.83338E-03 Markov E=    -411.5193248     t=   260937.6
Qu      66416 E=     -411.5192776977 steps=  468 RMS= 0.98300E-03 Markov E=    -411.5193200     t=   260939.0
Qu      66417 E=     -392.2937602976 steps=  555 RMS= 0.73122E-03 Markov E=    -411.5192777     t=   260940.8
Qu      66418 E=     -411.5193136376 steps=  540 RMS= 0.82038E-03 Markov E=    -411.5192777     t=   260942.5
Qu      66419 E=     -407.6736395439 steps=  538 RMS= 0.87036E-03 Markov E=    -411.5193136     t=   260944.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66420  did not converge
Qu      66420 E=   407363.2159395794 steps= 7634 RMS= 0.95237E-02 Markov E=    -411.5193136     t=   260979.9
Qu      66421 E=     2972.5113207973 steps=  841 RMS= 0.98357E-03 Markov E=    -411.5193136     t=   260983.0
Qu      66422 E=     -411.5192987029 steps=  389 RMS= 0.99778E-03 Markov E=    -411.5193136     t=   260984.1
Qu      66423 E=     -411.5193227074 steps=  476 RMS= 0.84379E-03 Markov E=    -411.5192987     t=   260985.6
Qu      66424 E=     -407.6596786097 steps=  516 RMS= 0.94254E-03 Markov E=    -411.5193227     t=   260987.2
WARNING - Quench   66425  did not converge
Qu      66425 E=   919926.9716608247 steps=10000 RMS=  2.1896     Markov E=    -411.5193227     t=   261033.5
Qu      66426 E=     -407.6597185458 steps=  508 RMS= 0.92258E-03 Markov E=    -411.5193227     t=   261035.1
Qu      66427 E=     -412.1369379611 steps=  393 RMS= 0.94281E-03 Markov E=    -411.5193227     t=   261036.2
Qu      66428 E=     -394.7931394790 steps=  570 RMS= 0.83384E-03 Markov E=    -412.1369380     t=   261038.1
Qu      66429 E=     -391.1866263507 steps=  500 RMS= 0.79057E-03 Markov E=    -412.1369380     t=   261039.6
Qu      66430 E=     -412.1369372093 steps=  293 RMS= 0.95038E-03 Markov E=    -412.1369380     t=   261040.3
Qu      66431 E=     -402.4863148211 steps=  507 RMS= 0.89774E-03 Markov E=    -412.1369372     t=   261041.9
Qu      66432 E=     -407.3525494982 steps=  676 RMS= 0.90913E-03 Markov E=    -412.1369372     t=   261044.2
Qu      66433 E=     -385.0541254496 steps=  822 RMS= 0.68297E-03 Markov E=    -412.1369372     t=   261047.2
Qu      66434 E=     -412.1369503726 steps=  391 RMS= 0.90655E-03 Markov E=    -412.1369372     t=   261048.2
Qu      66435 E=     -403.8506906382 steps=  413 RMS= 0.98345E-03 Markov E=    -412.1369504     t=   261049.4
Qu      66436 E=     -412.1369531044 steps=  324 RMS= 0.72220E-03 Markov E=    -412.1369504     t=   261050.2
Qu      66437 E=     -385.4139673054 steps=  515 RMS= 0.93347E-03 Markov E=    -412.1369531     t=   261051.8
Qu      66438 E=     -409.9638656777 steps=  356 RMS= 0.99831E-03 Markov E=    -412.1369531     t=   261052.8
Qu      66439 E=     -411.7416068239 steps=  437 RMS= 0.89415E-03 Markov E=    -412.1369531     t=   261054.0
Qu      66440 E=     -411.7416101445 steps=  351 RMS= 0.90595E-03 Markov E=    -411.7416068     t=   261054.9
Qu      66441 E=     -411.7416211884 steps=  324 RMS= 0.93288E-03 Markov E=    -411.7416101     t=   261055.8
Qu      66442 E=     -401.5075667620 steps=  474 RMS= 0.98092E-03 Markov E=    -411.7416212     t=   261057.2
Qu      66443 E=     -399.3339664693 steps=  573 RMS= 0.97988E-03 Markov E=    -411.7416212     t=   261059.1
Qu      66444 E=     -411.7372620211 steps=  629 RMS= 0.86649E-03 Markov E=    -411.7416212     t=   261061.2
Qu      66445 E=     -407.0159883539 steps=  524 RMS= 0.90580E-03 Markov E=    -411.7372620     t=   261062.9
Qu      66446 E=     -411.7416185412 steps=  360 RMS= 0.82805E-03 Markov E=    -411.7372620     t=   261063.8
Qu      66447 E=     -407.0166942997 steps=  429 RMS= 0.90553E-03 Markov E=    -411.7416185     t=   261065.1
Qu      66448 E=     -407.3525156616 steps=  445 RMS= 0.96985E-03 Markov E=    -411.7416185     t=   261066.4
Qu      66449 E=     -411.7416481240 steps=  588 RMS= 0.82340E-03 Markov E=    -411.7416185     t=   261068.3
Qu      66450 E=     -392.0089696078 steps=  530 RMS= 0.88954E-03 Markov E=    -411.7416481     t=   261069.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      66451 E=     -411.7416185216 steps=  325 RMS= 0.85183E-03 Markov E=    -411.7416481     t=   261070.8
Qu      66452 E=     -407.3525389132 steps=  492 RMS= 0.94709E-03 Markov E=    -411.7416185     t=   261072.3
Qu      66453 E=     -400.1727860086 steps=  495 RMS= 0.93516E-03 Markov E=    -411.7416185     t=   261073.8
Qu      66454 E=     -411.7416048106 steps=  356 RMS= 0.86109E-03 Markov E=    -411.7416185     t=   261074.8
Qu      66455 E=     -407.3525205595 steps=  405 RMS= 0.87791E-03 Markov E=    -411.7416048     t=   261075.9
Qu      66456 E=     -390.9504152495 steps=  480 RMS= 0.93703E-03 Markov E=    -411.7416048     t=   261077.4
Qu      66457 E=     -403.8027277399 steps=  516 RMS= 0.99920E-03 Markov E=    -411.7416048     t=   261079.0
Qu      66458 E=     -407.0166795340 steps=  423 RMS= 0.93014E-03 Markov E=    -411.7416048     t=   261080.3
Qu      66459 E=     -399.1126038094 steps=  491 RMS= 0.92149E-03 Markov E=    -411.7416048     t=   261081.8
Qu      66460 E=     3322.6423572372 steps=  648 RMS= 0.94653E-03 Markov E=    -411.7416048     t=   261084.0
Qu      66461 E=     -401.6729937092 steps=  401 RMS= 0.96314E-03 Markov E=    -411.7416048     t=   261085.1
Qu      66462 E=     -401.6729958524 steps=  482 RMS= 0.98661E-03 Markov E=    -411.7416048     t=   261086.5
Qu      66463 E=     -411.7576494299 steps=  859 RMS= 0.68324E-03 Markov E=    -411.7416048     t=   261089.6
Qu      66464 E=     -390.3015747342 steps=  572 RMS= 0.97027E-03 Markov E=    -411.7576494     t=   261091.5
Qu      66465 E=     -395.0600969187 steps=  433 RMS= 0.62545E-03 Markov E=    -411.7576494     t=   261092.8
Qu      66466 E=     -407.0166949738 steps=  448 RMS= 0.90846E-03 Markov E=    -411.7576494     t=   261094.1
Qu      66467 E=     -411.7416069945 steps=  425 RMS= 0.99732E-03 Markov E=    -411.7576494     t=   261095.3
Qu      66468 E=     -411.7416220781 steps=  305 RMS= 0.87499E-03 Markov E=    -411.7416070     t=   261096.0
Qu      66469 E=     -401.1458990491 steps=  376 RMS= 0.63870E-03 Markov E=    -411.7416221     t=   261097.1
Qu      66470 E=     -391.7298290610 steps=  533 RMS= 0.90492E-03 Markov E=    -411.7416221     t=   261098.8
Qu      66471 E=     -411.7416360213 steps=  446 RMS= 0.81572E-03 Markov E=    -411.7416221     t=   261100.1
Qu      66472 E=     -407.3525396449 steps=  457 RMS= 0.89719E-03 Markov E=    -411.7416360     t=   261101.4
Qu      66473 E=     -411.7416127493 steps=  679 RMS= 0.93497E-03 Markov E=    -411.7416360     t=   261103.8
Qu      66474 E=     -383.6968550452 steps=  488 RMS= 0.90522E-03 Markov E=    -411.7416127     t=   261105.3
Qu      66475 E=     -404.5076261285 steps=  607 RMS= 0.94108E-03 Markov E=    -411.7416127     t=   261107.3
Qu      66476 E=     -383.6046617113 steps=  615 RMS= 0.89079E-03 Markov E=    -411.7416127     t=   261109.4
Qu      66477 E=     -380.2360361293 steps=  691 RMS= 0.96904E-03 Markov E=    -411.7416127     t=   261111.8
Qu      66478 E=     -400.2173226106 steps=  740 RMS= 0.84966E-03 Markov E=    -411.7416127     t=   261114.4
Qu      66479 E=     -411.7416060818 steps=  343 RMS= 0.85326E-03 Markov E=    -411.7416127     t=   261115.3
Qu      66480 E=     -405.2925542943 steps=  714 RMS= 0.77059E-03 Markov E=    -411.7416061     t=   261117.7
Qu      66481 E=     -402.4411072170 steps=  448 RMS= 0.94120E-03 Markov E=    -411.7416061     t=   261119.0
Qu      66482 E=     -411.7416299970 steps=  455 RMS= 0.98982E-03 Markov E=    -411.7416061     t=   261120.4
Qu      66483 E=     -391.5423007233 steps=  508 RMS= 0.97934E-03 Markov E=    -411.7416300     t=   261122.0
Qu      66484 E=   147599.9719066630 steps= 4326 RMS= 0.91199E-03 Markov E=    -411.7416300     t=   261141.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66485  did not converge
Qu      66485 E=  1644849.8884915200 steps= 6155 RMS= 0.20678     Markov E=    -411.7416300     t=   261169.9
Qu      66486 E=     -407.0166555262 steps=  411 RMS= 0.90500E-03 Markov E=    -411.7416300     t=   261171.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66487  did not converge
Qu      66487 E=     -392.9466701875 steps=  993 RMS= 0.83576E-01 Markov E=    -411.7416300     t=   261174.9
Qu      66488 E=     -387.7360620273 steps=  763 RMS= 0.77257E-03 Markov E=    -411.7416300     t=   261177.6
Qu      66489 E=     -411.7416295148 steps=  445 RMS= 0.94440E-03 Markov E=    -411.7416300     t=   261178.9
Qu      66490 E=     -407.0166961132 steps=  443 RMS= 0.84372E-03 Markov E=    -411.7416295     t=   261180.2
Qu      66491 E=     -390.5323643219 steps=  459 RMS= 0.76922E-03 Markov E=    -411.7416295     t=   261181.5
Qu      66492 E=     -393.7240934403 steps=  703 RMS= 0.82988E-03 Markov E=    -411.7416295     t=   261183.9
Qu      66493 E=     -401.1458757313 steps=  346 RMS= 0.97118E-03 Markov E=    -411.7416295     t=   261184.8
Qu      66494 E=     -411.7416161610 steps=  390 RMS= 0.87621E-03 Markov E=    -411.7416295     t=   261185.9
WARNING - Quench   66495  did not converge
Qu      66495 E=  1003918.0477642980 steps=10000 RMS=  2.2259     Markov E=    -411.7416162     t=   261232.2
Qu      66496 E=     -407.6388767675 steps=  470 RMS= 0.77519E-03 Markov E=    -411.7416162     t=   261233.6
Qu      66497 E=     -407.0364498182 steps=  818 RMS= 0.91682E-03 Markov E=    -411.7416162     t=   261236.5
Qu      66498 E=     -412.1655121849 steps=  753 RMS= 0.97146E-03 Markov E=    -411.7416162     t=   261239.1
Qu      66499 E=     -394.6842541095 steps=  733 RMS= 0.50457E-03 Markov E=    -412.1655122     t=   261241.7
Qu      66500 E=     -401.6730124628 steps=  590 RMS= 0.97214E-03 Markov E=    -412.1655122     t=   261243.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      66501 E=     -402.4411086879 steps=  491 RMS= 0.74869E-03 Markov E=    -412.1655122     t=   261245.2
Qu      66502 E=     -407.8387662206 steps=  382 RMS= 0.76920E-03 Markov E=    -412.1655122     t=   261246.2
Qu      66503 E=     -376.6204050132 steps=  750 RMS= 0.83393E-03 Markov E=    -412.1655122     t=   261248.8
Qu      66504 E=     -399.7594026930 steps=  346 RMS= 0.91381E-03 Markov E=    -412.1655122     t=   261249.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66505  did not converge
Qu      66505 E=   432057.8101711373 steps= 6901 RMS= 0.46573E-02 Markov E=    -412.1655122     t=   261281.8
Qu      66506 E=     -407.3522830061 steps=  536 RMS= 0.95776E-03 Markov E=    -412.1655122     t=   261283.5
Qu      66507 E=     -405.6238925358 steps=  481 RMS= 0.87463E-03 Markov E=    -412.1655122     t=   261284.9
Qu      66508 E=     -408.4607172070 steps=  600 RMS= 0.81008E-03 Markov E=    -412.1655122     t=   261286.9
Qu      66509 E=     -407.6597149589 steps=  456 RMS= 0.90846E-03 Markov E=    -412.1655122     t=   261288.2
Qu      66510 E=     -407.3525562398 steps=  493 RMS= 0.78866E-03 Markov E=    -412.1655122     t=   261289.8
Qu      66511 E=     -412.1369575220 steps=  406 RMS= 0.97104E-03 Markov E=    -412.1655122     t=   261290.9
Qu      66512 E=     1182.7382977935 steps=  684 RMS= 0.86364E-03 Markov E=    -412.1655122     t=   261293.2
Qu      66513 E=     -407.3525395600 steps=  370 RMS= 0.92207E-03 Markov E=    -412.1655122     t=   261294.2
Qu      66514 E=     -409.9638747801 steps=  447 RMS= 0.91993E-03 Markov E=    -412.1655122     t=   261295.5
Qu      66515 E=     -412.1369580329 steps=  373 RMS= 0.89777E-03 Markov E=    -412.1655122     t=   261296.5
Qu      66516 E=     -407.3525412608 steps=  422 RMS= 0.87951E-03 Markov E=    -412.1369580     t=   261297.7
Qu      66517 E=     -412.1369571141 steps=  460 RMS= 0.82399E-03 Markov E=    -412.1369580     t=   261299.1
Qu      66518 E=     -400.9075950174 steps=  758 RMS= 0.95468E-03 Markov E=    -412.1369571     t=   261301.7
Qu      66519 E=     -407.3834457844 steps=  573 RMS= 0.95048E-03 Markov E=    -412.1369571     t=   261303.6
Qu      66520 E=     -390.6519324755 steps=  715 RMS= 0.74782E-03 Markov E=    -412.1369571     t=   261306.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66521  did not converge
Qu      66521 E=   550465.0142271137 steps= 9402 RMS= 0.43367E-02 Markov E=    -412.1369571     t=   261348.8
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu      66522 E=     -388.2267026184 steps=  874 RMS= 0.95720E-03 Markov E=    -412.1369571     t=   261351.9
Qu      66523 E=     -412.1369529343 steps=  354 RMS= 0.92413E-03 Markov E=    -412.1369571     t=   261352.9
Qu      66524 E=     -412.1369448647 steps=  352 RMS= 0.98316E-03 Markov E=    -412.1369529     t=   261353.8
Qu      66525 E=     -397.0599492501 steps=  511 RMS= 0.95211E-03 Markov E=    -412.1369449     t=   261355.5
Qu      66526 E=     -412.1369909940 steps=  431 RMS= 0.83518E-03 Markov E=    -412.1369449     t=   261356.7
Qu      66527 E=     -392.0089592083 steps=  615 RMS= 0.75150E-03 Markov E=    -412.1369910     t=   261358.8
Qu      66528 E=     -386.4852662501 steps=  576 RMS= 0.89016E-03 Markov E=    -412.1369910     t=   261360.6
Qu      66529 E=     -412.1369495851 steps=  380 RMS= 0.94246E-03 Markov E=    -412.1369910     t=   261361.7
Qu      66530 E=     -399.8201680497 steps=  338 RMS= 0.89858E-03 Markov E=    -412.1369496     t=   261362.6
Qu      66531 E=     -388.1937406868 steps= 1115 RMS= 0.99642E-03 Markov E=    -412.1369496     t=   261366.8
Qu      66532 E=     -407.3609368842 steps=  719 RMS= 0.66990E-03 Markov E=    -412.1369496     t=   261369.4
Qu      66533 E=     -394.2946562243 steps=  692 RMS= 0.84518E-03 Markov E=    -412.1369496     t=   261371.8
Qu      66534 E=     -412.1369498944 steps=  329 RMS= 0.99387E-03 Markov E=    -412.1369496     t=   261372.7
Qu      66535 E=     -412.1369090562 steps=  337 RMS= 0.90657E-03 Markov E=    -412.1369499     t=   261373.6
Qu      66536 E=     -412.1368822393 steps=  332 RMS= 0.98837E-03 Markov E=    -412.1369091     t=   261374.5
Qu      66537 E=     -412.1369386254 steps=  352 RMS= 0.79768E-03 Markov E=    -412.1368822     t=   261375.4
Qu      66538 E=     -374.8225872459 steps=  906 RMS= 0.85899E-03 Markov E=    -412.1369386     t=   261378.7
Qu      66539 E=     -389.0869866809 steps=  749 RMS= 0.99415E-03 Markov E=    -412.1369386     t=   261381.4
Qu      66540 E=     -407.3609327884 steps=  518 RMS= 0.99549E-03 Markov E=    -412.1369386     t=   261383.0
Qu      66541 E=     -412.1369476587 steps=  259 RMS= 0.97555E-03 Markov E=    -412.1369386     t=   261383.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66542  did not converge
Qu      66542 E=   557864.7971415166 steps= 4091 RMS= 0.24195E-01 Markov E=    -412.1369477     t=   261402.3
Qu      66543 E=     -399.7596842439 steps=  816 RMS= 0.51897E-03 Markov E=    -412.1369477     t=   261405.3
Qu      66544 E=     -395.1724616488 steps=  655 RMS= 0.92361E-03 Markov E=    -412.1369477     t=   261407.6
Qu      66545 E=     -412.1369664893 steps=  562 RMS= 0.90510E-03 Markov E=    -412.1369477     t=   261409.4
Qu      66546 E=     -407.3525433327 steps=  460 RMS= 0.86701E-03 Markov E=    -412.1369665     t=   261410.8
Qu      66547 E=     -396.5732371595 steps=  434 RMS= 0.71288E-03 Markov E=    -412.1369665     t=   261412.0
Qu      66548 E=     -400.7775930077 steps=  495 RMS= 0.97548E-03 Markov E=    -412.1369665     t=   261413.5
Qu      66549 E=     -412.1369491560 steps=  409 RMS= 0.93117E-03 Markov E=    -412.1369665     t=   261414.6
Qu      66550 E=     -409.1900133023 steps=  486 RMS= 0.99425E-03 Markov E=    -412.1369492     t=   261416.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      66551 E=     -381.4190211871 steps=  592 RMS= 0.97637E-03 Markov E=    -412.1369492     t=   261418.0
Qu      66552 E=     -383.1289123305 steps=  416 RMS= 0.93275E-03 Markov E=    -412.1369492     t=   261419.2
Qu      66553 E=     -401.7437731271 steps=  488 RMS= 0.94127E-03 Markov E=    -412.1369492     t=   261420.7
Qu      66554 E=     -401.4701215524 steps=  449 RMS= 0.92608E-03 Markov E=    -412.1369492     t=   261422.0
Qu      66555 E=     -412.1369527868 steps=  308 RMS= 0.91341E-03 Markov E=    -412.1369492     t=   261422.8
Qu      66556 E=     -400.4055114115 steps=  578 RMS= 0.80380E-03 Markov E=    -412.1369528     t=   261424.7
Qu      66557 E=     -407.6597210826 steps=  527 RMS= 0.98196E-03 Markov E=    -412.1369528     t=   261426.4
Qu      66558 E=     -407.3525330796 steps=  503 RMS= 0.97463E-03 Markov E=    -412.1369528     t=   261427.9
Qu      66559 E=     -407.3525480664 steps=  491 RMS= 0.80317E-03 Markov E=    -412.1369528     t=   261429.5
Qu      66560 E=     -407.3718295856 steps=  637 RMS= 0.79719E-03 Markov E=    -412.1369528     t=   261431.6
Qu      66561 E=     -391.5219296243 steps=  578 RMS= 0.93524E-03 Markov E=    -412.1369528     t=   261433.6
Qu      66562 E=     -401.6332574000 steps=  467 RMS= 0.98927E-03 Markov E=    -412.1369528     t=   261435.0
Qu      66563 E=     -412.1369265568 steps=  321 RMS= 0.99172E-03 Markov E=    -412.1369528     t=   261435.8
Qu      66564 E=     -407.3525310815 steps=  405 RMS= 0.72724E-03 Markov E=    -412.1369266     t=   261437.0
Qu      66565 E=     -412.1369611574 steps=  571 RMS= 0.89687E-03 Markov E=    -407.3525311     t=   261438.8
Qu      66566 E=     -412.1369385275 steps=  469 RMS= 0.84116E-03 Markov E=    -412.1369612     t=   261440.2
Qu      66567 E=     -412.1369304983 steps=  300 RMS= 0.99522E-03 Markov E=    -412.1369385     t=   261441.0
Qu      66568 E=     -412.1369216041 steps=  339 RMS= 0.90970E-03 Markov E=    -412.1369305     t=   261441.9
Qu      66569 E=     -407.3525371801 steps=  436 RMS= 0.71705E-03 Markov E=    -412.1369216     t=   261443.2
Qu      66570 E=     -407.3525570244 steps=  474 RMS= 0.79595E-03 Markov E=    -412.1369216     t=   261444.6
Qu      66571 E=     -412.1369353424 steps=  317 RMS= 0.98980E-03 Markov E=    -412.1369216     t=   261445.4
Qu      66572 E=     -389.4474371713 steps=  705 RMS= 0.95535E-03 Markov E=    -412.1369353     t=   261447.9
Qu      66573 E=     -412.1369354503 steps=  314 RMS= 0.85047E-03 Markov E=    -412.1369353     t=   261448.7
Qu      66574 E=     -394.1186769920 steps=  422 RMS= 0.86177E-03 Markov E=    -412.1369355     t=   261449.9
Qu      66575 E=     -407.3777303351 steps=  642 RMS= 0.92228E-03 Markov E=    -412.1369355     t=   261452.1
Qu      66576 E=     -393.8260594012 steps=  829 RMS= 0.93056E-03 Markov E=    -412.1369355     t=   261455.1
Qu      66577 E=     -412.1369368566 steps=  323 RMS= 0.85027E-03 Markov E=    -412.1369355     t=   261455.9
Qu      66578 E=     -392.0787727825 steps=  576 RMS= 0.95664E-03 Markov E=    -412.1369369     t=   261457.9
Qu      66579 E=     -407.3525408126 steps=  412 RMS= 0.83221E-03 Markov E=    -412.1369369     t=   261459.0
Qu      66580 E=     -409.3348572286 steps=  377 RMS= 0.86430E-03 Markov E=    -412.1369369     t=   261460.1
Qu      66581 E=     -404.8157028071 steps=  384 RMS= 0.75674E-03 Markov E=    -412.1369369     t=   261461.1
Qu      66582 E=     -404.8157094423 steps=  399 RMS= 0.94421E-03 Markov E=    -412.1369369     t=   261462.3
Qu      66583 E=     -412.1369456989 steps=  354 RMS= 0.92316E-03 Markov E=    -412.1369369     t=   261463.2
Qu      66584 E=     -398.4393190921 steps=  619 RMS= 0.96031E-03 Markov E=    -412.1369457     t=   261465.3
Qu      66585 E=     -412.1369244013 steps=  402 RMS= 0.98763E-03 Markov E=    -412.1369457     t=   261466.4
Qu      66586 E=     -407.3525438893 steps=  448 RMS= 0.98457E-03 Markov E=    -412.1369244     t=   261467.7
Qu      66587 E=     -407.3525426524 steps=  491 RMS= 0.81848E-03 Markov E=    -412.1369244     t=   261469.3
Qu      66588 E=     -407.3525312823 steps=  485 RMS= 0.95385E-03 Markov E=    -412.1369244     t=   261470.7
Qu      66589 E=     -407.3533464861 steps=  807 RMS= 0.81848E-03 Markov E=    -412.1369244     t=   261473.6
Qu      66590 E=     -395.1723992631 steps=  527 RMS= 0.94154E-03 Markov E=    -412.1369244     t=   261475.3
Qu      66591 E=     -411.5193092179 steps=  398 RMS= 0.94192E-03 Markov E=    -412.1369244     t=   261476.4
Qu      66592 E=     -412.1369572121 steps=  608 RMS= 0.81572E-03 Markov E=    -412.1369244     t=   261478.5
Qu      66593 E=     -412.1369487871 steps=  408 RMS= 0.84192E-03 Markov E=    -412.1369572     t=   261479.6
WARNING - Quench   66594  did not converge
Qu      66594 E=   919923.1290866755 steps=10000 RMS=  1.8897     Markov E=    -412.1369488     t=   261525.2
Qu      66595 E=     -394.0360961910 steps=  522 RMS= 0.95733E-03 Markov E=    -412.1369488     t=   261526.8
Qu      66596 E=     -412.1369992077 steps=  431 RMS= 0.86786E-03 Markov E=    -412.1369488     t=   261528.1
Qu      66597 E=     -404.3385642544 steps=  488 RMS= 0.89324E-03 Markov E=    -412.1369992     t=   261529.5
Qu      66598 E=     -397.2189124570 steps=  531 RMS= 0.69811E-03 Markov E=    -412.1369992     t=   261531.2
Qu      66599 E=     -407.3525481648 steps=  468 RMS= 0.94022E-03 Markov E=    -412.1369992     t=   261532.6
Qu      66600 E=     -412.1369358004 steps=  328 RMS= 0.99347E-03 Markov E=    -412.1369992     t=   261533.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      66601 E=     -397.8800373246 steps=  755 RMS= 0.91999E-03 Markov E=    -412.1369358     t=   261536.2
Qu      66602 E=     -388.5627804660 steps=  581 RMS= 0.98567E-03 Markov E=    -412.1369358     t=   261538.0
Qu      66603 E=     -395.4243503056 steps=  762 RMS= 0.96304E-03 Markov E=    -412.1369358     t=   261540.7
Qu      66604 E=     -412.1369372668 steps=  391 RMS= 0.81632E-03 Markov E=    -412.1369358     t=   261541.8
Qu      66605 E=     -412.1369542380 steps=  325 RMS= 0.98772E-03 Markov E=    -412.1369373     t=   261542.6
Qu      66606 E=     -412.1369516933 steps=  315 RMS= 0.98355E-03 Markov E=    -412.1369542     t=   261543.4
Qu      66607 E=     -406.6011613751 steps=  468 RMS= 0.88604E-03 Markov E=    -412.1369517     t=   261544.8
Qu      66608 E=     -411.7416307314 steps=  415 RMS= 0.82167E-03 Markov E=    -412.1369517     t=   261546.0
Qu      66609 E=     -407.0166853695 steps=  441 RMS= 0.95801E-03 Markov E=    -411.7416307     t=   261547.3
Qu      66610 E=     -397.0473537412 steps=  569 RMS= 0.97162E-03 Markov E=    -411.7416307     t=   261549.1
Qu      66611 E=     -411.7416205506 steps=  381 RMS= 0.93853E-03 Markov E=    -411.7416307     t=   261550.1
Qu      66612 E=     -401.4637736804 steps=  813 RMS= 0.86167E-03 Markov E=    -411.7416206     t=   261553.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66613  did not converge
Qu      66613 E=     -395.8337592500 steps=  996 RMS= 0.42659E-01 Markov E=    -411.7416206     t=   261557.1
Qu      66614 E=     -411.7415777217 steps=  275 RMS= 0.97634E-03 Markov E=    -411.7416206     t=   261557.8
Qu      66615 E=     -405.8861326462 steps=  425 RMS= 0.83091E-03 Markov E=    -411.7415777     t=   261559.0
Qu      66616 E=     -402.3168663255 steps=  582 RMS= 0.93564E-03 Markov E=    -411.7415777     t=   261560.9
Qu      66617 E=     -395.6342014492 steps=  658 RMS= 0.75335E-03 Markov E=    -411.7415777     t=   261563.2
Qu      66618 E=     -411.7416123847 steps=  305 RMS= 0.82529E-03 Markov E=    -411.7415777     t=   261564.0
Qu      66619 E=     -411.7416125294 steps=  446 RMS= 0.87878E-03 Markov E=    -411.7416124     t=   261565.3
Qu      66620 E=     -400.1725068096 steps=  530 RMS= 0.95757E-03 Markov E=    -411.7416125     t=   261567.0
Qu      66621 E=     -407.3525481305 steps=  419 RMS= 0.94596E-03 Markov E=    -411.7416125     t=   261568.1
Qu      66622 E=     -411.7416113388 steps=  346 RMS= 0.82628E-03 Markov E=    -411.7416125     t=   261569.1
WARNING - Quench   66623  did not converge
Qu      66623 E=   940243.4825729493 steps=10000 RMS= 0.34956     Markov E=    -411.7416113     t=   261614.9
Qu      66624 E=     -407.0167042174 steps=  374 RMS= 0.99823E-03 Markov E=    -411.7416113     t=   261616.0
Qu      66625 E=     -392.0089352519 steps=  595 RMS= 0.90915E-03 Markov E=    -411.7416113     t=   261617.9
Qu      66626 E=     -411.7416067324 steps=  315 RMS= 0.91040E-03 Markov E=    -411.7416113     t=   261618.7
Qu      66627 E=     -408.3213792814 steps=  518 RMS= 0.93512E-03 Markov E=    -411.7416067     t=   261620.4
Qu      66628 E=     -407.0167060198 steps=  455 RMS= 0.79675E-03 Markov E=    -411.7416067     t=   261621.7
Qu      66629 E=     -411.7416268191 steps=  369 RMS= 0.89033E-03 Markov E=    -411.7416067     t=   261622.7
Qu      66630 E=     -407.0166870577 steps=  559 RMS= 0.98044E-03 Markov E=    -411.7416268     t=   261624.5
Qu      66631 E=     -411.7416611771 steps=  752 RMS= 0.93830E-03 Markov E=    -411.7416268     t=   261627.2
Qu      66632 E=     -386.9668762490 steps= 1305 RMS= 0.97205E-03 Markov E=    -411.7416612     t=   261632.3
Qu      66633 E=     -407.0166949759 steps=  415 RMS= 0.87659E-03 Markov E=    -411.7416612     t=   261633.5
Qu      66634 E=     -411.7416216106 steps=  336 RMS= 0.94195E-03 Markov E=    -411.7416612     t=   261634.4
Qu      66635 E=     -407.0166770458 steps=  576 RMS= 0.97265E-03 Markov E=    -411.7416216     t=   261636.2
Qu      66636 E=     -407.0167025137 steps=  441 RMS= 0.64502E-03 Markov E=    -407.0166770     t=   261637.5
Qu      66637 E=     -375.2824083254 steps=  716 RMS= 0.98492E-03 Markov E=    -407.0167025     t=   261639.9
Qu      66638 E=     -407.0166845219 steps=  352 RMS= 0.93981E-03 Markov E=    -407.0167025     t=   261640.8
Qu      66639 E=     -407.0166806334 steps=  382 RMS= 0.72475E-03 Markov E=    -407.0166845     t=   261641.9
Qu      66640 E=     -407.0237248444 steps=  549 RMS= 0.95854E-03 Markov E=    -407.0166806     t=   261643.7
Qu      66641 E=     -407.0166766945 steps=  375 RMS= 0.95042E-03 Markov E=    -407.0237248     t=   261644.7
Qu      66642 E=     -394.2113508708 steps=  675 RMS= 0.98044E-03 Markov E=    -407.0166767     t=   261647.0
Qu      66643 E=     -399.4256852266 steps=  454 RMS= 0.92224E-03 Markov E=    -407.0166767     t=   261648.4
Qu      66644 E=     -400.1059597204 steps=  365 RMS= 0.89896E-03 Markov E=    -407.0166767     t=   261649.4
Qu      66645 E=     -399.3105077714 steps=  428 RMS= 0.90228E-03 Markov E=    -407.0166767     t=   261650.6
Qu      66646 E=     -411.7416270373 steps=  495 RMS= 0.91256E-03 Markov E=    -407.0166767     t=   261652.2
Qu      66647 E=     -411.7416128336 steps=  380 RMS= 0.97310E-03 Markov E=    -411.7416270     t=   261653.2
Qu      66648 E=     -411.7416264782 steps=  472 RMS= 0.93728E-03 Markov E=    -411.7416128     t=   261654.6
Qu      66649 E=     -396.4487424920 steps=  823 RMS= 0.98865E-03 Markov E=    -411.7416265     t=   261657.6
Qu      66650 E=     -389.3121441960 steps=  465 RMS= 0.75876E-03 Markov E=    -411.7416265     t=   261659.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      66651 E=     -411.7416053451 steps=  393 RMS= 0.90810E-03 Markov E=    -411.7416265     t=   261660.1
Qu      66652 E=     -411.7520760377 steps=  877 RMS= 0.85368E-03 Markov E=    -411.7416053     t=   261663.3
Qu      66653 E=     -411.7416349560 steps=  441 RMS= 0.76791E-03 Markov E=    -411.7520760     t=   261664.6
Qu      66654 E=     -412.2945040322 steps=  846 RMS= 0.85671E-03 Markov E=    -411.7416350     t=   261667.6
Qu      66655 E=     -411.7416245779 steps=  437 RMS= 0.93114E-03 Markov E=    -412.2945040     t=   261668.9
Qu      66656 E=     -411.7416120202 steps=  402 RMS= 0.81315E-03 Markov E=    -411.7416246     t=   261670.0
Qu      66657 E=     -381.1126717154 steps=  582 RMS= 0.99371E-03 Markov E=    -411.7416120     t=   261671.9
Qu      66658 E=     -411.7416077080 steps=  362 RMS= 0.87858E-03 Markov E=    -411.7416120     t=   261672.9
Qu      66659 E=     -388.4492294155 steps=  716 RMS= 0.89611E-03 Markov E=    -411.7416077     t=   261675.4
Qu      66660 E=     -399.1339271379 steps=  429 RMS= 0.81755E-03 Markov E=    -411.7416077     t=   261676.7
Qu      66661 E=     -381.4241068632 steps=  792 RMS= 0.99035E-03 Markov E=    -411.7416077     t=   261679.6
Qu      66662 E=     -411.7416041029 steps=  366 RMS= 0.87874E-03 Markov E=    -411.7416077     t=   261680.6
Qu      66663 E=     -407.3525453895 steps=  498 RMS= 0.89685E-03 Markov E=    -411.7416041     t=   261682.1
Qu      66664 E=     -407.0166935603 steps=  460 RMS= 0.91219E-03 Markov E=    -411.7416041     t=   261683.5
Qu      66665 E=     -394.4686540849 steps=  507 RMS= 0.89359E-03 Markov E=    -411.7416041     t=   261685.1
Qu      66666 E=     -411.7596548182 steps=  749 RMS= 0.88321E-03 Markov E=    -411.7416041     t=   261687.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66667  did not converge
Qu      66667 E=     2090.2551196195 steps=  993 RMS= 0.14305E-01 Markov E=    -411.7596548     t=   261691.6
Qu      66668 E=     -407.0164226441 steps=  527 RMS= 0.88155E-03 Markov E=    -411.7596548     t=   261693.3
Qu      66669 E=     -411.7415931417 steps=  375 RMS= 0.93459E-03 Markov E=    -411.7596548     t=   261694.3
WARNING - Quench   66670  did not converge
Qu      66670 E=   919923.8445314318 steps=10000 RMS= 0.19180     Markov E=    -411.7415931     t=   261739.8
Qu      66671 E=     -394.9214092146 steps=  644 RMS= 0.89931E-03 Markov E=    -411.7415931     t=   261742.0
Qu      66672 E=     -407.0166952829 steps=  426 RMS= 0.72854E-03 Markov E=    -411.7415931     t=   261743.2
Qu      66673 E=     -411.7416205135 steps=  453 RMS= 0.96776E-03 Markov E=    -411.7415931     t=   261744.6
Qu      66674 E=     -407.0166679471 steps=  382 RMS= 0.93849E-03 Markov E=    -411.7416205     t=   261745.6
Qu      66675 E=     -407.3541262957 steps=  564 RMS= 0.99143E-03 Markov E=    -411.7416205     t=   261747.4
Qu      66676 E=     -411.7416285507 steps=  763 RMS= 0.96427E-03 Markov E=    -411.7416205     t=   261750.2
Qu      66677 E=     -406.6989882430 steps=  395 RMS= 0.94345E-03 Markov E=    -411.7416286     t=   261751.3
Qu      66678 E=     -394.8684370574 steps=  497 RMS= 0.93505E-03 Markov E=    -411.7416286     t=   261752.9
Qu      66679 E=     -411.7415620359 steps=  339 RMS= 0.94865E-03 Markov E=    -411.7416286     t=   261753.8
Qu      66680 E=     -407.0166854201 steps=  464 RMS= 0.85056E-03 Markov E=    -411.7415620     t=   261755.2
Qu      66681 E=     -411.7416348524 steps=  634 RMS= 0.73914E-03 Markov E=    -411.7415620     t=   261757.4
Qu      66682 E=     -411.7416282464 steps=  327 RMS= 0.63933E-03 Markov E=    -411.7416349     t=   261758.2
Qu      66683 E=     -411.7416103785 steps=  302 RMS= 0.88127E-03 Markov E=    -411.7416282     t=   261759.0
Qu      66684 E=     -394.4686721247 steps=  615 RMS= 0.87949E-03 Markov E=    -411.7416104     t=   261761.1
Qu      66685 E=     -411.7416224847 steps=  511 RMS= 0.91326E-03 Markov E=    -411.7416104     t=   261762.7
Qu      66686 E=     -411.7416329450 steps=  461 RMS= 0.98543E-03 Markov E=    -411.7416225     t=   261764.0
Qu      66687 E=     -411.7415679441 steps=  361 RMS= 0.96210E-03 Markov E=    -411.7416329     t=   261765.0
Qu      66688 E=     -388.2760476637 steps=  430 RMS= 0.92937E-03 Markov E=    -411.7415679     t=   261766.2
Qu      66689 E=     -396.2463486754 steps=  433 RMS= 0.98931E-03 Markov E=    -411.7415679     t=   261767.5
Qu      66690 E=     -411.7416300630 steps=  810 RMS= 0.97294E-03 Markov E=    -411.7415679     t=   261770.4
Qu      66691 E=     -407.0269283068 steps=  679 RMS= 0.70163E-03 Markov E=    -411.7416301     t=   261772.7
Qu      66692 E=     -385.1901218500 steps=  456 RMS= 0.97090E-03 Markov E=    -411.7416301     t=   261774.1
Qu      66693 E=     -380.1900355358 steps=  593 RMS= 0.85120E-03 Markov E=    -411.7416301     t=   261776.0
Qu      66694 E=     -400.2197533949 steps=  772 RMS= 0.67274E-03 Markov E=    -411.7416301     t=   261778.8
Qu      66695 E=     -411.7416289075 steps=  497 RMS= 0.94103E-03 Markov E=    -411.7416301     t=   261780.3
Qu      66696 E=     -411.7416143730 steps=  387 RMS= 0.97469E-03 Markov E=    -411.7416289     t=   261781.4
Qu      66697 E=     -411.7416074209 steps=  371 RMS= 0.99697E-03 Markov E=    -411.7416144     t=   261782.4
Qu      66698 E=     -389.8877933596 steps=  939 RMS= 0.90929E-03 Markov E=    -411.7416074     t=   261786.0
Qu      66699 E=     -407.0192284367 steps=  456 RMS= 0.90127E-03 Markov E=    -411.7416074     t=   261787.4
Qu      66700 E=     -407.0166884742 steps=  433 RMS= 0.94319E-03 Markov E=    -407.0192284     t=   261788.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66701  did not converge
Qu      66701 E=   557865.5793818434 steps= 6383 RMS= 0.49052E-02 Markov E=    -407.0166885     t=   261818.3
Qu      66702 E=     -395.4045855583 steps=  734 RMS= 0.75163E-03 Markov E=    -407.0166885     t=   261820.8
Qu      66703 E=     -375.9601160465 steps=  675 RMS= 0.99674E-03 Markov E=    -407.0166885     t=   261823.2
Qu      66704 E=     -407.0167006193 steps=  318 RMS= 0.82961E-03 Markov E=    -407.0166885     t=   261824.0
Qu      66705 E=     -407.0166840841 steps=  375 RMS= 0.91954E-03 Markov E=    -407.0167006     t=   261825.0
Qu      66706 E=     -407.3913546867 steps=  700 RMS= 0.67693E-03 Markov E=    -407.0166841     t=   261827.4
Qu      66707 E=     -385.9814528595 steps=  535 RMS= 0.85590E-03 Markov E=    -407.3913547     t=   261829.0
Qu      66708 E=     -402.6257158908 steps=  771 RMS= 0.97074E-03 Markov E=    -407.3913547     t=   261831.8
Qu      66709 E=     -407.3555362039 steps=  611 RMS= 0.93592E-03 Markov E=    -407.3913547     t=   261833.8
Qu      66710 E=     -411.7416295331 steps=  538 RMS= 0.90781E-03 Markov E=    -407.3555362     t=   261835.5
Qu      66711 E=     -390.3488456638 steps=  615 RMS= 0.86484E-03 Markov E=    -411.7416295     t=   261837.6
Qu      66712 E=     -407.3525472349 steps=  463 RMS= 0.83461E-03 Markov E=    -411.7416295     t=   261839.0
Qu      66713 E=     -390.9917420589 steps=  851 RMS= 0.97868E-03 Markov E=    -411.7416295     t=   261842.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66714  did not converge
Qu      66714 E=   418588.2509383640 steps= 6084 RMS= 0.33643E-02 Markov E=    -411.7416295     t=   261869.8
Qu      66715 E=     -391.1484809085 steps=  532 RMS= 0.61443E-03 Markov E=    -411.7416295     t=   261871.6
Qu      66716 E=     -407.0166927557 steps=  400 RMS= 0.86733E-03 Markov E=    -411.7416295     t=   261872.7
Qu      66717 E=     -411.7416116395 steps=  370 RMS= 0.94211E-03 Markov E=    -411.7416295     t=   261873.7
Qu      66718 E=   161534.7356913975 steps= 4323 RMS= 0.76242E-03 Markov E=    -411.7416116     t=   261893.4
Qu      66719 E=     -411.7416056017 steps=  349 RMS= 0.78423E-03 Markov E=    -411.7416116     t=   261894.3
Qu      66720 E=     -411.7416379733 steps=  647 RMS= 0.84686E-03 Markov E=    -411.7416056     t=   261896.5
Qu      66721 E=     -411.7416279687 steps=  584 RMS= 0.85263E-03 Markov E=    -411.7416380     t=   261898.5
Qu      66722 E=     3272.2014899481 steps=  747 RMS= 0.88400E-03 Markov E=    -411.7416280     t=   261901.1
Qu      66723 E=     -400.3809983991 steps=  658 RMS= 0.94996E-03 Markov E=    -411.7416280     t=   261903.4
Qu      66724 E=     -411.7416132839 steps=  352 RMS= 0.99603E-03 Markov E=    -411.7416280     t=   261904.3
Qu      66725 E=     -411.7758990153 steps=  975 RMS= 0.94079E-03 Markov E=    -411.7416133     t=   261908.0
Qu      66726 E=     -393.0236311292 steps=  793 RMS= 0.58381E-03 Markov E=    -411.7758990     t=   261910.7
Qu      66727 E=     -411.7416331930 steps=  515 RMS= 0.97264E-03 Markov E=    -411.7758990     t=   261912.3
Qu      66728 E=     -401.6326980434 steps=  721 RMS= 0.82914E-03 Markov E=    -411.7416332     t=   261914.8
Qu      66729 E=     -395.7213488439 steps=  442 RMS= 0.76947E-03 Markov E=    -411.7416332     t=   261916.1
WARNING - Quench   66730  did not converge
Qu      66730 E=  4181111.6451081340 steps=10000 RMS=  1.3556     Markov E=    -411.7416332     t=   261962.5
Qu      66731 E=     -407.0166735059 steps=  395 RMS= 0.77467E-03 Markov E=    -411.7416332     t=   261963.6
Qu      66732 E=     -398.4968952139 steps=  665 RMS= 0.94768E-03 Markov E=    -411.7416332     t=   261965.9
Qu      66733 E=     -396.2463615781 steps=  723 RMS= 0.85212E-03 Markov E=    -411.7416332     t=   261968.4
Qu      66734 E=     -407.0166545364 steps=  408 RMS= 0.96783E-03 Markov E=    -411.7416332     t=   261969.5
Qu      66735 E=     -397.9008339372 steps= 1165 RMS= 0.65755E-03 Markov E=    -411.7416332     t=   261974.2
Qu      66736 E=     -408.7933426638 steps=  583 RMS= 0.83953E-03 Markov E=    -411.7416332     t=   261976.1
Qu      66737 E=     2101.2336963867 steps=  678 RMS= 0.85975E-03 Markov E=    -411.7416332     t=   261978.4
Qu      66738 E=     -407.0360844043 steps=  559 RMS= 0.98149E-03 Markov E=    -411.7416332     t=   261980.3
Qu      66739 E=     -407.2439940016 steps=  685 RMS= 0.97015E-03 Markov E=    -411.7416332     t=   261982.6
Qu      66740 E=     -411.7416420726 steps=  703 RMS= 0.97208E-03 Markov E=    -411.7416332     t=   261985.0
Qu      66741 E=     -395.1802477712 steps=  591 RMS= 0.97871E-03 Markov E=    -411.7416421     t=   261987.0
Qu      66742 E=     -401.6730136129 steps=  471 RMS= 0.92190E-03 Markov E=    -411.7416421     t=   261988.4
Qu      66743 E=     -411.7416191121 steps=  410 RMS= 0.77849E-03 Markov E=    -411.7416421     t=   261989.6
Qu      66744 E=     -411.7651745584 steps=  775 RMS= 0.75424E-03 Markov E=    -411.7416191     t=   261992.3
Qu      66745 E=     -411.7415121384 steps=  812 RMS= 0.94165E-03 Markov E=    -411.7651746     t=   261995.3
Qu      66746 E=     -405.3362946234 steps=  427 RMS= 0.89191E-03 Markov E=    -411.7415121     t=   261996.6
Qu      66747 E=     -411.7416289417 steps=  370 RMS= 0.72284E-03 Markov E=    -411.7415121     t=   261997.6
Qu      66748 E=     -407.0166429692 steps=  429 RMS= 0.95408E-03 Markov E=    -411.7416289     t=   261998.8
Qu      66749 E=     -411.7416026952 steps=  430 RMS= 0.90605E-03 Markov E=    -411.7416289     t=   262000.1
Qu      66750 E=     -411.7415970177 steps=  441 RMS= 0.83858E-03 Markov E=    -411.7416027     t=   262001.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      66751 E=     -395.9841664596 steps=  453 RMS= 0.86609E-03 Markov E=    -411.7415970     t=   262002.7
Qu      66752 E=     -410.3506246197 steps=  372 RMS= 0.91579E-03 Markov E=    -411.7415970     t=   262003.7
Qu      66753 E=     -411.7416314410 steps=  461 RMS= 0.81056E-03 Markov E=    -410.3506246     t=   262005.1
Qu      66754 E=     -387.4497333758 steps=  727 RMS= 0.98963E-03 Markov E=    -411.7416314     t=   262007.5
Qu      66755 E=     -411.7273933881 steps=  724 RMS= 0.85179E-03 Markov E=    -411.7416314     t=   262010.0
Qu      66756 E=     -393.7027846880 steps=  666 RMS= 0.85403E-03 Markov E=    -411.7273934     t=   262012.3
Qu      66757 E=     -402.9854692104 steps=  411 RMS= 0.97861E-03 Markov E=    -411.7273934     t=   262013.5
Qu      66758 E=     -411.7416156933 steps=  383 RMS= 0.89371E-03 Markov E=    -411.7273934     t=   262014.5
Qu      66759 E=     -407.0167014312 steps=  425 RMS= 0.66009E-03 Markov E=    -411.7416157     t=   262015.8
Qu      66760 E=     -399.5273856223 steps=  555 RMS= 0.92992E-03 Markov E=    -411.7416157     t=   262017.6
Qu      66761 E=     -380.1210883199 steps=  707 RMS= 0.86890E-03 Markov E=    -411.7416157     t=   262020.0
Qu      66762 E=     -411.7416201872 steps=  393 RMS= 0.97824E-03 Markov E=    -411.7416157     t=   262021.1
Qu      66763 E=     -407.3525515811 steps=  516 RMS= 0.94415E-03 Markov E=    -411.7416202     t=   262022.7
Qu      66764 E=     -399.4253792766 steps=  586 RMS= 0.97700E-03 Markov E=    -411.7416202     t=   262024.6
Qu      66765 E=     -395.3512742840 steps=  576 RMS= 0.96576E-03 Markov E=    -411.7416202     t=   262026.4
Qu      66766 E=     -403.6044869752 steps=  955 RMS= 0.95637E-03 Markov E=    -411.7416202     t=   262030.0
Qu      66767 E=     -407.3525233886 steps=  461 RMS= 0.88679E-03 Markov E=    -411.7416202     t=   262031.4
Qu      66768 E=     -407.3525438125 steps=  435 RMS= 0.97365E-03 Markov E=    -411.7416202     t=   262032.6
Qu      66769 E=     -407.0167089966 steps=  500 RMS= 0.60219E-03 Markov E=    -411.7416202     t=   262034.2
Qu      66770 E=     -411.7416242008 steps=  410 RMS= 0.95744E-03 Markov E=    -411.7416202     t=   262035.3
Qu      66771 E=     -411.7415947545 steps=  371 RMS= 0.98020E-03 Markov E=    -411.7416242     t=   262036.3
Qu      66772 E=     -407.0166773527 steps=  402 RMS= 0.88359E-03 Markov E=    -411.7415948     t=   262037.5
Qu      66773 E=     -390.8372874614 steps=  560 RMS= 0.83306E-03 Markov E=    -411.7415948     t=   262039.3
Qu      66774 E=     -396.9570304106 steps=  725 RMS= 0.76546E-03 Markov E=    -411.7415948     t=   262041.8
Qu      66775 E=     -407.0258112579 steps=  679 RMS= 0.86906E-03 Markov E=    -411.7415948     t=   262044.1
Qu      66776 E=     -407.3525320637 steps=  496 RMS= 0.92969E-03 Markov E=    -411.7415948     t=   262045.7
Qu      66777 E=     -411.7416297916 steps=  490 RMS= 0.95740E-03 Markov E=    -411.7415948     t=   262047.2
Qu      66778 E=     -411.7371819278 steps=  650 RMS= 0.87274E-03 Markov E=    -411.7416298     t=   262049.4
Qu      66779 E=     -387.7200238863 steps=  469 RMS= 0.99311E-03 Markov E=    -411.7371819     t=   262050.7
Qu      66780 E=     -392.7064129406 steps=  820 RMS= 0.64447E-03 Markov E=    -411.7371819     t=   262053.7
WARNING - Quench   66781  did not converge
Qu      66781 E=   968124.4065794199 steps=10000 RMS= 0.10135     Markov E=    -411.7371819     t=   262099.6
Qu      66782 E=     -408.7933571106 steps=  423 RMS= 0.82329E-03 Markov E=    -411.7371819     t=   262100.8
Qu      66783 E=     -390.0514206280 steps=  759 RMS= 0.96827E-03 Markov E=    -408.7933571     t=   262103.5
Qu      66784 E=     -408.8023988673 steps=  520 RMS= 0.98991E-03 Markov E=    -408.7933571     t=   262105.1
Qu      66785 E=     -401.0110956182 steps=  886 RMS= 0.85272E-03 Markov E=    -408.8023989     t=   262108.3
Qu      66786 E=     -408.7933199462 steps=  368 RMS= 0.95933E-03 Markov E=    -408.8023989     t=   262109.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66787  did not converge
Qu      66787 E=   407367.4211687709 steps= 9541 RMS= 0.28007E-02 Markov E=    -408.7933199     t=   262153.8
Qu      66788 E=     -402.0827132560 steps=  491 RMS= 0.99678E-03 Markov E=    -408.7933199     t=   262155.3
Qu      66789 E=     -388.3379492642 steps=  675 RMS= 0.80815E-03 Markov E=    -408.7933199     t=   262157.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66790  did not converge
Qu      66790 E=   971906.5878123373 steps= 8760 RMS= 0.13818E-01 Markov E=    -408.7933199     t=   262197.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66791  did not converge
Qu      66791 E=   550033.7959057970 steps= 7329 RMS= 0.40806E-02 Markov E=    -408.7933199     t=   262230.3
Qu      66792 E=     -408.7933222917 steps=  323 RMS= 0.95906E-03 Markov E=    -408.7933199     t=   262231.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66793  did not converge
Qu      66793 E=   407362.9575221921 steps= 7421 RMS= 0.29093E-02 Markov E=    -408.7933223     t=   262265.5
WARNING - Quench   66794  did not converge
Qu      66794 E=   418583.2022334135 steps=10000 RMS= 0.34554     Markov E=    -408.7933223     t=   262311.2
Qu      66795 E=     -382.9285944948 steps=  954 RMS= 0.75699E-03 Markov E=    -408.7933223     t=   262314.7
Qu      66796 E=     -408.7933521373 steps=  442 RMS= 0.72348E-03 Markov E=    -408.7933223     t=   262316.0
Qu      66797 E=     -399.8913362022 steps=  716 RMS= 0.97671E-03 Markov E=    -408.7933521     t=   262318.5
Qu      66798 E=     -400.8969720460 steps=  584 RMS= 0.67067E-03 Markov E=    -408.7933521     t=   262320.4
Qu      66799 E=     -402.1140391803 steps=  410 RMS= 0.84200E-03 Markov E=    -408.7933521     t=   262321.6
Qu      66800 E=     -401.9556718352 steps=  767 RMS= 0.95071E-03 Markov E=    -408.7933521     t=   262324.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      66801 E=     -402.2557770380 steps=  416 RMS= 0.58609E-03 Markov E=    -408.7933521     t=   262325.5
Qu      66802 E=     -387.4318101209 steps=  681 RMS= 0.88353E-03 Markov E=    -408.7933521     t=   262327.8
Qu      66803 E=     -400.7749321604 steps=  638 RMS= 0.91757E-03 Markov E=    -408.7933521     t=   262330.0
Qu      66804 E=     -411.7416272521 steps=  411 RMS= 0.94667E-03 Markov E=    -408.7933521     t=   262331.1
Qu      66805 E=     -392.8285699730 steps=  647 RMS= 0.99272E-03 Markov E=    -411.7416273     t=   262333.3
Qu      66806 E=     -407.0166770228 steps=  412 RMS= 0.96566E-03 Markov E=    -411.7416273     t=   262334.5
Qu      66807 E=     -400.2462107684 steps=  522 RMS= 0.94286E-03 Markov E=    -411.7416273     t=   262336.1
Qu      66808 E=     -401.6733175400 steps=  582 RMS= 0.98885E-03 Markov E=    -411.7416273     t=   262338.0
Qu      66809 E=     -412.1369654793 steps=  456 RMS= 0.90115E-03 Markov E=    -411.7416273     t=   262339.3
Qu      66810 E=     -364.3254488252 steps= 1122 RMS= 0.92584E-03 Markov E=    -412.1369655     t=   262343.4
Qu      66811 E=     -397.0478811619 steps=  775 RMS= 0.89544E-03 Markov E=    -412.1369655     t=   262346.2
Qu      66812 E=     -402.3995793276 steps=  808 RMS= 0.99230E-03 Markov E=    -412.1369655     t=   262349.1
Qu      66813 E=     -407.3607383385 steps=  730 RMS= 0.91652E-03 Markov E=    -412.1369655     t=   262351.5
Qu      66814 E=     -389.9303595728 steps=  613 RMS= 0.89839E-03 Markov E=    -412.1369655     t=   262353.6
Qu      66815 E=     -407.3525175062 steps=  575 RMS= 0.88336E-03 Markov E=    -412.1369655     t=   262355.5
Qu      66816 E=     -407.3525484853 steps=  503 RMS= 0.97828E-03 Markov E=    -412.1369655     t=   262357.0
Qu      66817 E=     -407.3525560520 steps=  565 RMS= 0.89358E-03 Markov E=    -412.1369655     t=   262358.9
Qu      66818 E=     -407.6735423725 steps=  756 RMS= 0.75521E-03 Markov E=    -412.1369655     t=   262361.6
Qu      66819 E=     -411.7416307106 steps=  432 RMS= 0.80091E-03 Markov E=    -412.1369655     t=   262362.8
Qu      66820 E=     -399.5161983719 steps=  612 RMS= 0.93544E-03 Markov E=    -412.1369655     t=   262364.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66821  did not converge
Qu      66821 E=   418576.2724406636 steps= 6108 RMS= 0.79145E-02 Markov E=    -412.1369655     t=   262393.0
Qu      66822 E=     -391.9711418885 steps=  722 RMS= 0.80735E-03 Markov E=    -412.1369655     t=   262395.5
Qu      66823 E=     -407.3525382956 steps=  430 RMS= 0.96919E-03 Markov E=    -412.1369655     t=   262396.8
Qu      66824 E=     -412.1369369317 steps=  712 RMS= 0.85987E-03 Markov E=    -412.1369655     t=   262399.2
WARNING - Quench   66825  did not converge
Qu      66825 E=   971905.2336600737 steps=10000 RMS= 0.32569     Markov E=    -412.1369369     t=   262444.8
Qu      66826 E=     -407.3609355027 steps=  796 RMS= 0.96161E-03 Markov E=    -412.1369369     t=   262447.7
Qu      66827 E=     -412.1369486343 steps=  398 RMS= 0.70243E-03 Markov E=    -412.1369369     t=   262448.8
Qu      66828 E=     -412.1369304002 steps=  329 RMS= 0.95956E-03 Markov E=    -412.1369486     t=   262449.6
Qu      66829 E=     -404.6614758334 steps=  552 RMS= 0.91156E-03 Markov E=    -412.1369304     t=   262451.4
Qu      66830 E=     -407.3525438009 steps=  409 RMS= 0.80616E-03 Markov E=    -412.1369304     t=   262452.6
Qu      66831 E=     -411.7416234975 steps=  473 RMS= 0.92767E-03 Markov E=    -412.1369304     t=   262454.0
Qu      66832 E=     -412.1369591991 steps=  458 RMS= 0.87483E-03 Markov E=    -412.1369304     t=   262455.3
Qu      66833 E=     -385.1589578969 steps=  802 RMS= 0.98749E-03 Markov E=    -412.1369592     t=   262458.1
Qu      66834 E=     -402.3168354543 steps=  555 RMS= 0.88234E-03 Markov E=    -412.1369592     t=   262459.9
Qu      66835 E=     -402.4410898066 steps=  544 RMS= 0.98022E-03 Markov E=    -412.1369592     t=   262461.7
Qu      66836 E=     -395.9449954269 steps=  549 RMS= 0.79540E-03 Markov E=    -412.1369592     t=   262463.5
Qu      66837 E=     -386.4618810501 steps=  704 RMS= 0.92020E-03 Markov E=    -412.1369592     t=   262465.9
Qu      66838 E=     -412.1369616021 steps=  433 RMS= 0.69973E-03 Markov E=    -412.1369592     t=   262467.2
Qu      66839 E=     -412.1369499720 steps=  372 RMS= 0.87865E-03 Markov E=    -412.1369616     t=   262468.2
Qu      66840 E=     -407.0241868003 steps=  731 RMS= 0.90739E-03 Markov E=    -412.1369500     t=   262470.6
Qu      66841 E=     -407.3525376467 steps=  651 RMS= 0.79057E-03 Markov E=    -412.1369500     t=   262472.9
Qu      66842 E=     -404.8157003256 steps=  539 RMS= 0.95744E-03 Markov E=    -412.1369500     t=   262474.6
Qu      66843 E=     -412.1369342593 steps=  318 RMS= 0.99628E-03 Markov E=    -412.1369500     t=   262475.4
Qu      66844 E=     -407.3525557568 steps=  581 RMS= 0.98278E-03 Markov E=    -412.1369343     t=   262477.3
Qu      66845 E=     -387.0649157531 steps=  564 RMS= 0.98449E-03 Markov E=    -412.1369343     t=   262479.1
Qu      66846 E=     -407.3775554640 steps=  651 RMS= 0.77826E-03 Markov E=    -412.1369343     t=   262481.3
Qu      66847 E=     -407.3525562201 steps=  702 RMS= 0.90801E-03 Markov E=    -412.1369343     t=   262483.8
Qu      66848 E=     -412.1369579931 steps=  350 RMS= 0.76339E-03 Markov E=    -412.1369343     t=   262484.7
Qu      66849 E=     -412.1369673901 steps=  503 RMS= 0.86617E-03 Markov E=    -412.1369580     t=   262486.2
Qu      66850 E=     -395.9648286247 steps=  529 RMS= 0.96398E-03 Markov E=    -412.1369674     t=   262487.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      66851 E=     -412.1369560016 steps=  310 RMS= 0.71288E-03 Markov E=    -412.1369674     t=   262488.7
Qu      66852 E=     -412.1369492733 steps=  354 RMS= 0.91231E-03 Markov E=    -412.1369560     t=   262489.7
Qu      66853 E=     -412.1368872083 steps=  318 RMS= 0.99762E-03 Markov E=    -412.1369493     t=   262490.5
Qu      66854 E=     -401.7932733212 steps=  483 RMS= 0.95620E-03 Markov E=    -412.1368872     t=   262491.9
Qu      66855 E=     -407.3525568211 steps=  475 RMS= 0.75480E-03 Markov E=    -412.1368872     t=   262493.4
Qu      66856 E=     -412.1369402972 steps=  293 RMS= 0.77858E-03 Markov E=    -412.1368872     t=   262494.1
Qu      66857 E=     -407.3525513923 steps=  590 RMS= 0.97842E-03 Markov E=    -412.1369403     t=   262496.0
Qu      66858 E=     -399.8201658046 steps=  382 RMS= 0.94095E-03 Markov E=    -412.1369403     t=   262497.1
Qu      66859 E=     -401.4383153047 steps=  848 RMS= 0.67790E-03 Markov E=    -412.1369403     t=   262500.2
Qu      66860 E=     -412.1369318320 steps=  381 RMS= 0.90360E-03 Markov E=    -412.1369403     t=   262501.2
Qu      66861 E=     -401.0285338554 steps=  664 RMS= 0.95240E-03 Markov E=    -412.1369318     t=   262503.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66862  did not converge
Qu      66862 E=     -391.0164497508 steps=  987 RMS= 0.27831E-02 Markov E=    -412.1369318     t=   262507.3
Qu      66863 E=     -407.3525351737 steps=  410 RMS= 0.92051E-03 Markov E=    -412.1369318     t=   262508.4
Qu      66864 E=     -401.6730171684 steps=  534 RMS= 0.91331E-03 Markov E=    -412.1369318     t=   262510.1
Qu      66865 E=     -412.1369520471 steps=  327 RMS= 0.97819E-03 Markov E=    -412.1369318     t=   262511.0
Qu      66866 E=     -376.8792682397 steps= 1170 RMS= 0.82716E-03 Markov E=    -412.1369520     t=   262515.5
Qu      66867 E=     -412.1369479075 steps=  416 RMS= 0.97957E-03 Markov E=    -412.1369520     t=   262516.7
Qu      66868 E=     -402.3702992020 steps=  401 RMS= 0.98632E-03 Markov E=    -412.1369479     t=   262517.8
Qu      66869 E=     -412.1369662279 steps=  558 RMS= 0.63101E-03 Markov E=    -412.1369479     t=   262519.6
Qu      66870 E=     -401.4642528295 steps=  800 RMS= 0.92092E-03 Markov E=    -412.1369662     t=   262522.5
Qu      66871 E=     -407.3525255128 steps=  403 RMS= 0.95395E-03 Markov E=    -412.1369662     t=   262523.6
Qu      66872 E=     -412.1369511899 steps=  406 RMS= 0.89725E-03 Markov E=    -412.1369662     t=   262524.7
Qu      66873 E=     -402.3177560595 steps=  608 RMS= 0.97504E-03 Markov E=    -412.1369512     t=   262526.7
Qu      66874 E=     -401.6729862981 steps=  625 RMS= 0.85332E-03 Markov E=    -412.1369512     t=   262528.8
Qu      66875 E=     -384.6206980692 steps=  404 RMS= 0.99823E-03 Markov E=    -412.1369512     t=   262530.0
Qu      66876 E=     -401.7339975432 steps=  475 RMS= 0.94639E-03 Markov E=    -412.1369512     t=   262531.4
Qu      66877 E=     -407.3525486516 steps=  440 RMS= 0.82174E-03 Markov E=    -412.1369512     t=   262532.6
Qu      66878 E=     -407.3525939351 steps=  600 RMS= 0.76463E-03 Markov E=    -412.1369512     t=   262534.6
WARNING - Quench   66879  did not converge
Qu      66879 E=  1014876.0442684950 steps=10000 RMS=  3.3245     Markov E=    -412.1369512     t=   262580.5
Qu      66880 E=     -380.2255984220 steps=  912 RMS= 0.84186E-03 Markov E=    -412.1369512     t=   262583.8
Qu      66881 E=     -412.1369447396 steps=  407 RMS= 0.82187E-03 Markov E=    -412.1369512     t=   262584.9
Qu      66882 E=     -412.1369299495 steps=  413 RMS= 0.99170E-03 Markov E=    -412.1369447     t=   262586.1
Qu      66883 E=     -407.3525247628 steps=  399 RMS= 0.93630E-03 Markov E=    -412.1369299     t=   262587.2
Qu      66884 E=     -412.1369533104 steps=  380 RMS= 0.80036E-03 Markov E=    -412.1369299     t=   262588.2
Qu      66885 E=     -407.4167042113 steps=  776 RMS= 0.95312E-03 Markov E=    -412.1369533     t=   262590.9
Qu      66886 E=     -407.3525059416 steps=  441 RMS= 0.89349E-03 Markov E=    -412.1369533     t=   262592.2
Qu      66887 E=     -412.1369490190 steps=  396 RMS= 0.83502E-03 Markov E=    -407.3525059     t=   262593.4
Qu      66888 E=     -407.3525487188 steps=  476 RMS= 0.87599E-03 Markov E=    -412.1369490     t=   262594.8
Qu      66889 E=     -396.5549483706 steps=  809 RMS= 0.76803E-03 Markov E=    -412.1369490     t=   262597.7
Qu      66890 E=     -393.3962111440 steps= 1005 RMS= 0.75549E-03 Markov E=    -412.1369490     t=   262601.5
Qu      66891 E=     -407.3525078842 steps=  608 RMS= 0.87829E-03 Markov E=    -412.1369490     t=   262603.6
Qu      66892 E=     -407.3473749030 steps=  735 RMS= 0.89795E-03 Markov E=    -412.1369490     t=   262606.2
Qu      66893 E=     -412.1369970159 steps=  470 RMS= 0.99434E-03 Markov E=    -412.1369490     t=   262607.6
Qu      66894 E=     -412.1369542658 steps=  325 RMS= 0.84526E-03 Markov E=    -412.1369970     t=   262608.4
Qu      66895 E=     -407.3524959826 steps=  469 RMS= 0.96346E-03 Markov E=    -412.1369543     t=   262609.9
Qu      66896 E=     -395.4286422744 steps=  869 RMS= 0.68938E-03 Markov E=    -412.1369543     t=   262612.9
Qu      66897 E=     -407.3727773156 steps=  601 RMS= 0.96161E-03 Markov E=    -412.1369543     t=   262614.9
Qu      66898 E=     -395.2879396443 steps=  403 RMS= 0.94410E-03 Markov E=    -412.1369543     t=   262616.1
Qu      66899 E=     -404.8156972085 steps=  463 RMS= 0.90976E-03 Markov E=    -412.1369543     t=   262617.4
Qu      66900 E=     -405.3363113585 steps=  520 RMS= 0.75289E-03 Markov E=    -412.1369543     t=   262619.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      66901 E=     -412.1369371154 steps=  319 RMS= 0.91937E-03 Markov E=    -412.1369543     t=   262620.0
Qu      66902 E=     -401.9209795975 steps=  684 RMS= 0.92014E-03 Markov E=    -412.1369371     t=   262622.4
Qu      66903 E=     -388.1273597897 steps= 1076 RMS= 0.94648E-03 Markov E=    -412.1369371     t=   262626.5
Qu      66904 E=     -401.6730186992 steps=  453 RMS= 0.98245E-03 Markov E=    -412.1369371     t=   262627.8
Qu      66905 E=     -407.3525270525 steps=  494 RMS= 0.76447E-03 Markov E=    -412.1369371     t=   262629.4
Qu      66906 E=     -393.5861372659 steps=  534 RMS= 0.86314E-03 Markov E=    -412.1369371     t=   262631.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66907  did not converge
Qu      66907 E=   971905.3531689524 steps= 8601 RMS= 0.61926E-02 Markov E=    -412.1369371     t=   262670.4
Qu      66908 E=     -412.1369649753 steps=  529 RMS= 0.94426E-03 Markov E=    -412.1369371     t=   262672.1
Qu      66909 E=     -412.1369976094 steps=  458 RMS= 0.96546E-03 Markov E=    -412.1369650     t=   262673.4
Qu      66910 E=     2973.7727898920 steps=  849 RMS= 0.95414E-03 Markov E=    -412.1369976     t=   262676.5
Qu      66911 E=     -407.3525430576 steps=  498 RMS= 0.97723E-03 Markov E=    -412.1369976     t=   262678.1
Qu      66912 E=     -409.1899623147 steps=  993 RMS= 0.93829E-03 Markov E=    -412.1369976     t=   262681.8
Qu      66913 E=     -394.7142716621 steps=  550 RMS= 0.97122E-03 Markov E=    -412.1369976     t=   262683.6
Qu      66914 E=     -412.1369282911 steps=  368 RMS= 0.97729E-03 Markov E=    -412.1369976     t=   262684.6
Qu      66915 E=     -412.1369155714 steps=  348 RMS= 0.93503E-03 Markov E=    -412.1369283     t=   262685.5
Qu      66916 E=     -412.1066864397 steps=  454 RMS= 0.83173E-03 Markov E=    -412.1369156     t=   262686.8
Qu      66917 E=     -407.3525652214 steps=  505 RMS= 0.66146E-03 Markov E=    -412.1066864     t=   262688.4
Qu      66918 E=     -398.8458911578 steps=  454 RMS= 0.90530E-03 Markov E=    -412.1066864     t=   262689.7
Qu      66919 E=     -390.3479871247 steps=  622 RMS= 0.92164E-03 Markov E=    -412.1066864     t=   262691.8
Qu      66920 E=     -407.3525239652 steps=  419 RMS= 0.85614E-03 Markov E=    -412.1066864     t=   262693.0
Qu      66921 E=     -412.1369174702 steps=  354 RMS= 0.96899E-03 Markov E=    -412.1066864     t=   262693.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66922  did not converge
Qu      66922 E=     -396.4987292682 steps=  992 RMS= 0.50364E-01 Markov E=    -412.1369175     t=   262697.8
Qu      66923 E=     -412.1369311157 steps=  371 RMS= 0.76689E-03 Markov E=    -412.1369175     t=   262698.8
Qu      66924 E=     -407.3525325808 steps=  915 RMS= 0.87736E-03 Markov E=    -412.1369311     t=   262702.2
Qu      66925 E=     -398.1624082326 steps=  501 RMS= 0.87953E-03 Markov E=    -412.1369311     t=   262703.8
Qu      66926 E=     -407.3565702178 steps=  737 RMS= 0.88446E-03 Markov E=    -412.1369311     t=   262706.4
Qu      66927 E=     -412.1369511654 steps=  424 RMS= 0.73227E-03 Markov E=    -412.1369311     t=   262707.6
Qu      66928 E=     -411.7415887321 steps=  388 RMS= 0.99232E-03 Markov E=    -412.1369512     t=   262708.7
Qu      66929 E=     -408.3213522210 steps=  313 RMS= 0.98048E-03 Markov E=    -411.7415887     t=   262709.5
Qu      66930 E=     -379.9984176806 steps=  787 RMS= 0.97803E-03 Markov E=    -411.7415887     t=   262712.3
Qu      66931 E=     -380.1599108966 steps=  810 RMS= 0.89804E-03 Markov E=    -411.7415887     t=   262715.1
Qu      66932 E=     -391.9539314578 steps=  693 RMS= 0.93344E-03 Markov E=    -411.7415887     t=   262717.4
Qu      66933 E=     -401.6730015118 steps=  369 RMS= 0.99940E-03 Markov E=    -411.7415887     t=   262718.4
Qu      66934 E=     -385.8425795805 steps=  807 RMS= 0.79105E-03 Markov E=    -411.7415887     t=   262721.4
Qu      66935 E=     -402.3722600617 steps=  614 RMS= 0.79225E-03 Markov E=    -411.7415887     t=   262723.5
Qu      66936 E=     -380.7220546340 steps= 1086 RMS= 0.93629E-03 Markov E=    -411.7415887     t=   262727.7
Qu      66937 E=     -411.7415999960 steps=  377 RMS= 0.79592E-03 Markov E=    -411.7415887     t=   262728.7
Qu      66938 E=     -411.7416139960 steps=  434 RMS= 0.93232E-03 Markov E=    -411.7416000     t=   262729.9
Qu      66939 E=     -411.7415660388 steps=  416 RMS= 0.99981E-03 Markov E=    -411.7416140     t=   262731.1
Qu      66940 E=     -411.7415650783 steps=  399 RMS= 0.97845E-03 Markov E=    -411.7415660     t=   262732.2
Qu      66941 E=     -407.0166648692 steps=  454 RMS= 0.84442E-03 Markov E=    -411.7415651     t=   262733.5
Qu      66942 E=     -407.0166932746 steps=  584 RMS= 0.94029E-03 Markov E=    -411.7415651     t=   262735.5
Qu      66943 E=     -411.7416277406 steps=  460 RMS= 0.86497E-03 Markov E=    -411.7415651     t=   262736.8
Qu      66944 E=     2101.8721322006 steps=  768 RMS= 0.79622E-03 Markov E=    -411.7416277     t=   262739.5
Qu      66945 E=     -407.0166990220 steps=  430 RMS= 0.85080E-03 Markov E=    -411.7416277     t=   262740.7
Qu      66946 E=     -411.7415631466 steps=  335 RMS= 0.92043E-03 Markov E=    -411.7416277     t=   262741.6
Qu      66947 E=     -401.6729895630 steps=  408 RMS= 0.94061E-03 Markov E=    -411.7415631     t=   262742.8
Qu      66948 E=     -411.7416340383 steps=  486 RMS= 0.87130E-03 Markov E=    -411.7415631     t=   262744.2
Qu      66949 E=     -393.6770940091 steps=  611 RMS= 0.78373E-03 Markov E=    -411.7416340     t=   262746.2
Qu      66950 E=     -406.9643487948 steps=  882 RMS= 0.90941E-03 Markov E=    -411.7416340     t=   262749.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      66951 E=     -407.3310781553 steps=  637 RMS= 0.84088E-03 Markov E=    -411.7416340     t=   262751.4
Qu      66952 E=     -411.7416183574 steps=  439 RMS= 0.78778E-03 Markov E=    -411.7416340     t=   262752.7
Qu      66953 E=     -411.7416147914 steps=  449 RMS= 0.98839E-03 Markov E=    -411.7416184     t=   262754.0
Qu      66954 E=     -405.3363096833 steps=  558 RMS= 0.95301E-03 Markov E=    -411.7416148     t=   262755.8
Qu      66955 E=     3285.1282848557 steps=  830 RMS= 0.49176E-03 Markov E=    -411.7416148     t=   262758.8
Qu      66956 E=     -411.7416150562 steps=  364 RMS= 0.94919E-03 Markov E=    -411.7416148     t=   262759.8
Qu      66957 E=     -382.1091997485 steps=  769 RMS= 0.39196E-03 Markov E=    -411.7416151     t=   262762.6
Qu      66958 E=     -388.6813749985 steps=  683 RMS= 0.86858E-03 Markov E=    -411.7416151     t=   262765.0
Qu      66959 E=     -407.0357902449 steps=  587 RMS= 0.97800E-03 Markov E=    -411.7416151     t=   262766.9
Qu      66960 E=     -407.3525441023 steps=  494 RMS= 0.99628E-03 Markov E=    -411.7416151     t=   262768.4
Qu      66961 E=     -411.7416221127 steps=  404 RMS= 0.84477E-03 Markov E=    -411.7416151     t=   262769.6
Qu      66962 E=     -407.3456606342 steps=  721 RMS= 0.95641E-03 Markov E=    -411.7416221     t=   262772.1
Qu      66963 E=     -407.0166945486 steps=  433 RMS= 0.88201E-03 Markov E=    -411.7416221     t=   262773.3
Qu      66964 E=     -395.4159366201 steps=  644 RMS= 0.89288E-03 Markov E=    -411.7416221     t=   262775.5
Qu      66965 E=     -380.7626613018 steps=  752 RMS= 0.75136E-03 Markov E=    -411.7416221     t=   262777.9
Qu      66966 E=     -402.3703165792 steps=  475 RMS= 0.86863E-03 Markov E=    -411.7416221     t=   262779.3
Qu      66967 E=     -411.7416168471 steps=  383 RMS= 0.99134E-03 Markov E=    -411.7416221     t=   262780.4
Qu      66968 E=     -396.2463602234 steps=  546 RMS= 0.76061E-03 Markov E=    -411.7416168     t=   262782.1
Qu      66969 E=     -411.7712287143 steps=  885 RMS= 0.81891E-03 Markov E=    -411.7416168     t=   262785.4
Qu      66970 E=     -396.8926312309 steps=  703 RMS= 0.96831E-03 Markov E=    -411.7712287     t=   262787.9
Qu      66971 E=     -385.4262604077 steps=  781 RMS= 0.83604E-03 Markov E=    -411.7712287     t=   262790.7
Qu      66972 E=     -411.7415892712 steps=  297 RMS= 0.80553E-03 Markov E=    -411.7712287     t=   262791.4
Qu      66973 E=     -399.1403201089 steps=  485 RMS= 0.97696E-03 Markov E=    -411.7415893     t=   262792.9
Qu      66974 E=     -386.9926997183 steps=  474 RMS= 0.99246E-03 Markov E=    -411.7415893     t=   262794.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66975  did not converge
Qu      66975 E=  1740577.3301702090 steps= 9247 RMS= 0.26613E-01 Markov E=    -411.7415893     t=   262836.7
Qu      66976 E=     -407.0191983331 steps=  427 RMS= 0.99959E-03 Markov E=    -411.7415893     t=   262837.9
Qu      66977 E=     -407.3701072320 steps=  665 RMS= 0.70456E-03 Markov E=    -411.7415893     t=   262840.1
Qu      66978 E=     -394.5260525435 steps=  456 RMS= 0.91337E-03 Markov E=    -411.7415893     t=   262841.5
Qu      66979 E=     -403.5883225452 steps=  649 RMS= 0.98797E-03 Markov E=    -411.7415893     t=   262843.7
Qu      66980 E=     -408.0717745639 steps=  851 RMS= 0.72632E-03 Markov E=    -411.7415893     t=   262846.7
Qu      66981 E=     -411.7416099412 steps=  327 RMS= 0.70034E-03 Markov E=    -411.7415893     t=   262847.5
Qu      66982 E=     -407.3525458457 steps=  500 RMS= 0.96103E-03 Markov E=    -411.7416099     t=   262849.1
Qu      66983 E=     -403.6314762755 steps=  441 RMS= 0.86425E-03 Markov E=    -411.7416099     t=   262850.4
Qu      66984 E=     -411.7416068895 steps=  366 RMS= 0.91467E-03 Markov E=    -411.7416099     t=   262851.3
Qu      66985 E=     -407.3525139307 steps=  493 RMS= 0.95332E-03 Markov E=    -411.7416069     t=   262852.9
Qu      66986 E=     -407.3614392927 steps=  477 RMS= 0.99404E-03 Markov E=    -407.3525139     t=   262854.3
Qu      66987 E=     -395.6378917262 steps=  833 RMS= 0.81658E-03 Markov E=    -407.3614393     t=   262857.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66988  did not converge
Qu      66988 E=   557876.4601500593 steps= 6819 RMS= 0.30661E-02 Markov E=    -407.3614393     t=   262888.9
Qu      66989 E=     -407.3525470088 steps=  398 RMS= 0.79825E-03 Markov E=    -407.3614393     t=   262890.0
Qu      66990 E=     -407.3669322846 steps=  619 RMS= 0.89457E-03 Markov E=    -407.3525470     t=   262892.0
Qu      66991 E=     -404.8156913401 steps=  486 RMS= 0.80913E-03 Markov E=    -407.3669323     t=   262893.5
Qu      66992 E=     -389.7826497310 steps=  485 RMS= 0.94893E-03 Markov E=    -407.3669323     t=   262894.9
Qu      66993 E=     -407.3524761208 steps=  282 RMS= 0.98548E-03 Markov E=    -407.3669323     t=   262895.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   66994  did not converge
Qu      66994 E=  1644849.4951400990 steps= 8120 RMS= 0.17228     Markov E=    -407.3524761     t=   262933.0
Qu      66995 E=     -402.3702679266 steps=  424 RMS= 0.98658E-03 Markov E=    -407.3524761     t=   262934.2
Qu      66996 E=     -408.3213873512 steps=  577 RMS= 0.80319E-03 Markov E=    -407.3524761     t=   262936.1
Qu      66997 E=     -411.7416037273 steps=  367 RMS= 0.84235E-03 Markov E=    -408.3213874     t=   262937.1
Qu      66998 E=     -411.7416081010 steps=  373 RMS= 0.91076E-03 Markov E=    -411.7416037     t=   262938.1
Qu      66999 E=     -411.7415734492 steps=  295 RMS= 0.88383E-03 Markov E=    -411.7416081     t=   262938.9
Qu      67000 E=     -390.1549661715 steps=  822 RMS= 0.84730E-03 Markov E=    -411.7415734     t=   262941.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67001  did not converge
Qu      67001 E=   418571.7268432059 steps= 4866 RMS= 0.42958E-02 Markov E=    -411.7415734     t=   262964.0
Qu      67002 E=     -397.8086411480 steps=  498 RMS= 0.85437E-03 Markov E=    -411.7415734     t=   262965.5
Qu      67003 E=     -383.9081749279 steps=  674 RMS= 0.87880E-03 Markov E=    -411.7415734     t=   262967.8
Qu      67004 E=     -407.0167055429 steps=  455 RMS= 0.98222E-03 Markov E=    -411.7415734     t=   262969.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67005  did not converge
Qu      67005 E=   557944.7377863077 steps= 8206 RMS= 0.34716E-02 Markov E=    -411.7415734     t=   263005.9
Qu      67006 E=     -411.7416300123 steps=  477 RMS= 0.96160E-03 Markov E=    -411.7415734     t=   263007.4
Qu      67007 E=     -407.0265450607 steps=  614 RMS= 0.98176E-03 Markov E=    -411.7416300     t=   263009.4
Qu      67008 E=     -399.6702081253 steps=  503 RMS= 0.98004E-03 Markov E=    -411.7416300     t=   263010.9
Qu      67009 E=     -411.7416324042 steps=  504 RMS= 0.99933E-03 Markov E=    -411.7416300     t=   263012.5
Qu      67010 E=     -411.7416232862 steps=  389 RMS= 0.98705E-03 Markov E=    -411.7416324     t=   263013.6
Qu      67011 E=     -411.7416340165 steps=  541 RMS= 0.83368E-03 Markov E=    -411.7416233     t=   263015.3
Qu      67012 E=     -411.7416056725 steps=  377 RMS= 0.78773E-03 Markov E=    -411.7416340     t=   263016.3
Qu      67013 E=     -404.9866935652 steps=  759 RMS= 0.93472E-03 Markov E=    -411.7416057     t=   263019.0
Qu      67014 E=     -407.0166998431 steps=  482 RMS= 0.83244E-03 Markov E=    -411.7416057     t=   263020.4
Qu      67015 E=     -407.0166974303 steps=  520 RMS= 0.96318E-03 Markov E=    -411.7416057     t=   263022.0
Qu      67016 E=     -402.1140719992 steps=  446 RMS= 0.87975E-03 Markov E=    -411.7416057     t=   263023.3
Qu      67017 E=     -401.6729837482 steps=  339 RMS= 0.87681E-03 Markov E=    -411.7416057     t=   263024.2
Qu      67018 E=     -411.7416329520 steps=  804 RMS= 0.89094E-03 Markov E=    -411.7416057     t=   263027.1
Qu      67019 E=     -385.9458487235 steps=  955 RMS= 0.99383E-03 Markov E=    -411.7416330     t=   263030.6
Qu      67020 E=     -399.4461648610 steps=  650 RMS= 0.82880E-03 Markov E=    -411.7416330     t=   263032.8
Qu      67021 E=     -394.4019478923 steps=  481 RMS= 0.99517E-03 Markov E=    -411.7416330     t=   263034.3
Qu      67022 E=     -407.3765502958 steps=  680 RMS= 0.90402E-03 Markov E=    -411.7416330     t=   263036.5
Qu      67023 E=     -393.6595708779 steps= 1028 RMS= 0.86872E-03 Markov E=    -411.7416330     t=   263040.4
Qu      67024 E=     -389.3180201945 steps=  692 RMS= 0.86786E-03 Markov E=    -411.7416330     t=   263042.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67025  did not converge
Qu      67025 E=     2092.7094819041 steps=  990 RMS= 0.30523E-01 Markov E=    -411.7416330     t=   263046.6
Qu      67026 E=     -411.7416237551 steps=  327 RMS= 0.86480E-03 Markov E=    -411.7416330     t=   263047.4
Qu      67027 E=     -411.7415515787 steps=  283 RMS= 0.98465E-03 Markov E=    -411.7416238     t=   263048.1
Qu      67028 E=     -402.3433264173 steps=  597 RMS= 0.89979E-03 Markov E=    -411.7415516     t=   263050.1
Qu      67029 E=     -400.2197577889 steps=  719 RMS= 0.97779E-03 Markov E=    -411.7415516     t=   263052.5
Qu      67030 E=     -409.4809936361 steps=  662 RMS= 0.79975E-03 Markov E=    -411.7415516     t=   263054.7
Qu      67031 E=     -405.0782815040 steps=  493 RMS= 0.97452E-03 Markov E=    -409.4809936     t=   263056.2
Qu      67032 E=     -405.0607534765 steps=  679 RMS= 0.99279E-03 Markov E=    -409.4809936     t=   263058.5
Qu      67033 E=     -380.4207094853 steps=  726 RMS= 0.85051E-03 Markov E=    -409.4809936     t=   263060.9
Qu      67034 E=     -398.8117652094 steps=  508 RMS= 0.92835E-03 Markov E=    -409.4809936     t=   263062.5
WARNING - Quench   67035  did not converge
Qu      67035 E=   966961.8881124947 steps=10000 RMS=  7.0789     Markov E=    -409.4809936     t=   263108.4
Qu      67036 E=     -405.0574833593 steps=  474 RMS= 0.95485E-03 Markov E=    -409.4809936     t=   263109.8
Qu      67037 E=     -376.2618098757 steps=  750 RMS= 0.97008E-03 Markov E=    -409.4809936     t=   263112.4
Qu      67038 E=     -389.6918334949 steps=  700 RMS= 0.87857E-03 Markov E=    -409.4809936     t=   263114.8
Qu      67039 E=     -405.0602480080 steps=  651 RMS= 0.84048E-03 Markov E=    -409.4809936     t=   263117.0
Qu      67040 E=     -388.3335061763 steps=  693 RMS= 0.96775E-03 Markov E=    -409.4809936     t=   263119.3
Qu      67041 E=     -409.4807498042 steps=  789 RMS= 0.87525E-03 Markov E=    -409.4809936     t=   263122.1
Qu      67042 E=     -389.6548518739 steps= 1173 RMS= 0.81619E-03 Markov E=    -409.4807498     t=   263126.5
Qu      67043 E=     -382.5514354879 steps=  803 RMS= 0.97967E-03 Markov E=    -409.4807498     t=   263129.3
Qu      67044 E=     -389.0949292306 steps=  585 RMS= 0.98471E-03 Markov E=    -409.4807498     t=   263131.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67045  did not converge
Qu      67045 E=     -387.5565977104 steps=  992 RMS= 0.55215E-01 Markov E=    -409.4807498     t=   263134.9
Qu      67046 E=     -409.4807573916 steps=  400 RMS= 0.65809E-03 Markov E=    -409.4807498     t=   263136.0
Qu      67047 E=     -401.5160061845 steps=  524 RMS= 0.89704E-03 Markov E=    -409.4807574     t=   263137.7
Qu      67048 E=     -396.8433747811 steps=  430 RMS= 0.97062E-03 Markov E=    -409.4807574     t=   263138.9
Qu      67049 E=     -404.8201441655 steps=  638 RMS= 0.85404E-03 Markov E=    -409.4807574     t=   263141.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67050  did not converge
Qu      67050 E=     -390.5651442570 steps=  984 RMS= 0.70273E-02 Markov E=    -409.4807574     t=   263144.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      67051 E=     -392.0284043054 steps=  784 RMS= 0.83716E-03 Markov E=    -409.4807574     t=   263147.5
Qu      67052 E=     -403.5291958552 steps=  498 RMS= 0.92140E-03 Markov E=    -409.4807574     t=   263149.0
Qu      67053 E=     -405.0527166125 steps=  655 RMS= 0.94095E-03 Markov E=    -409.4807574     t=   263151.2
Qu      67054 E=     -387.4313710845 steps=  679 RMS= 0.86141E-03 Markov E=    -409.4807574     t=   263153.4
Qu      67055 E=     -405.0527178860 steps=  458 RMS= 0.95153E-03 Markov E=    -409.4807574     t=   263154.8
Qu      67056 E=     -389.6918227341 steps=  852 RMS= 0.94357E-03 Markov E=    -409.4807574     t=   263157.8
Qu      67057 E=     -405.0527425725 steps=  444 RMS= 0.84849E-03 Markov E=    -409.4807574     t=   263159.1
Qu      67058 E=     -397.1624957770 steps=  537 RMS= 0.87885E-03 Markov E=    -409.4807574     t=   263160.8
Qu      67059 E=     -409.4807524323 steps=  410 RMS= 0.71782E-03 Markov E=    -409.4807574     t=   263162.0
Qu      67060 E=     -385.9180498212 steps=  614 RMS= 0.87299E-03 Markov E=    -409.4807524     t=   263164.0
Qu      67061 E=     -397.1348674202 steps=  520 RMS= 0.92080E-03 Markov E=    -409.4807524     t=   263165.6
Qu      67062 E=     -405.3655440460 steps=  502 RMS= 0.75835E-03 Markov E=    -409.4807524     t=   263167.1
Qu      67063 E=     -394.9889818621 steps=  518 RMS= 0.81570E-03 Markov E=    -409.4807524     t=   263168.7
Qu      67064 E=     -387.1998773348 steps=  489 RMS= 0.97094E-03 Markov E=    -409.4807524     t=   263170.2
Qu      67065 E=     -399.9721342421 steps=  615 RMS= 0.99438E-03 Markov E=    -409.4807524     t=   263172.2
Qu      67066 E=     -405.0527279933 steps=  424 RMS= 0.74369E-03 Markov E=    -409.4807524     t=   263173.4
Qu      67067 E=     -405.0583482405 steps=  450 RMS= 0.97778E-03 Markov E=    -409.4807524     t=   263174.8
Qu      67068 E=     -381.2118818860 steps=  711 RMS= 0.68566E-03 Markov E=    -409.4807524     t=   263177.1
Qu      67069 E=     -398.6327907315 steps=  498 RMS= 0.84427E-03 Markov E=    -409.4807524     t=   263178.7
Qu      67070 E=     -405.0525153550 steps=  420 RMS= 0.99234E-03 Markov E=    -409.4807524     t=   263179.9
Qu      67071 E=     -398.4170941735 steps=  870 RMS= 0.90872E-03 Markov E=    -409.4807524     t=   263183.1
Qu      67072 E=     -409.4807443485 steps=  303 RMS= 0.94879E-03 Markov E=    -409.4807524     t=   263183.8
Qu      67073 E=     -389.6745330916 steps=  582 RMS= 0.85400E-03 Markov E=    -409.4807443     t=   263185.7
Qu      67074 E=     -409.4807614635 steps=  442 RMS= 0.91157E-03 Markov E=    -409.4807443     t=   263187.0
Qu      67075 E=     -409.4807347747 steps=  358 RMS= 0.78025E-03 Markov E=    -409.4807615     t=   263187.9
Qu      67076 E=     -405.0527174338 steps=  414 RMS= 0.96515E-03 Markov E=    -409.4807348     t=   263189.1
Qu      67077 E=     -382.3289063741 steps=  781 RMS= 0.89932E-03 Markov E=    -409.4807348     t=   263191.8
Qu      67078 E=     -405.0527188586 steps=  558 RMS= 0.98787E-03 Markov E=    -409.4807348     t=   263193.7
Qu      67079 E=     -409.4807426497 steps=  342 RMS= 0.92182E-03 Markov E=    -409.4807348     t=   263194.6
Qu      67080 E=     -409.4807594794 steps=  493 RMS= 0.97634E-03 Markov E=    -409.4807426     t=   263196.0
Qu      67081 E=     -405.0527303538 steps=  466 RMS= 0.99255E-03 Markov E=    -409.4807595     t=   263197.4
Qu      67082 E=     -409.4807532980 steps=  316 RMS= 0.95969E-03 Markov E=    -409.4807595     t=   263198.2
Qu      67083 E=     -409.4807467960 steps=  384 RMS= 0.99004E-03 Markov E=    -409.4807533     t=   263199.3
Qu      67084 E=     -387.3117879694 steps=  779 RMS= 0.77433E-03 Markov E=    -409.4807468     t=   263202.0
Qu      67085 E=     2105.2666335653 steps=  729 RMS= 0.74061E-03 Markov E=    -409.4807468     t=   263204.6
Qu      67086 E=     -406.8031636662 steps=  485 RMS= 0.84884E-03 Markov E=    -409.4807468     t=   263206.0
Qu      67087 E=     -405.0527180123 steps=  435 RMS= 0.98462E-03 Markov E=    -409.4807468     t=   263207.3
Qu      67088 E=     -384.2693154210 steps=  612 RMS= 0.95051E-03 Markov E=    -409.4807468     t=   263209.2
Qu      67089 E=     -405.0527210084 steps=  403 RMS= 0.93463E-03 Markov E=    -409.4807468     t=   263210.3
Qu      67090 E=     -405.0776796946 steps=  609 RMS= 0.97730E-03 Markov E=    -409.4807468     t=   263212.3
Qu      67091 E=     -405.0778736802 steps=  444 RMS= 0.98131E-03 Markov E=    -409.4807468     t=   263213.6
Qu      67092 E=     -387.6466749013 steps=  748 RMS= 0.90546E-03 Markov E=    -409.4807468     t=   263216.2
Qu      67093 E=     -405.0527383369 steps=  517 RMS= 0.99599E-03 Markov E=    -409.4807468     t=   263217.8
WARNING - Quench   67094  did not converge
Qu      67094 E=   940246.9206254132 steps=10000 RMS=  4.9692     Markov E=    -409.4807468     t=   263263.6
Qu      67095 E=     -409.4807613912 steps=  656 RMS= 0.89696E-03 Markov E=    -409.4807468     t=   263265.8
Qu      67096 E=     -405.0527093653 steps=  692 RMS= 0.95157E-03 Markov E=    -409.4807614     t=   263268.2
Qu      67097 E=     -393.3637285590 steps=  481 RMS= 0.84874E-03 Markov E=    -409.4807614     t=   263269.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67098  did not converge
Qu      67098 E=     -387.2989540408 steps=  989 RMS= 0.39226     Markov E=    -409.4807614     t=   263273.4
Qu      67099 E=     -405.0527194604 steps=  373 RMS= 0.90351E-03 Markov E=    -409.4807614     t=   263274.4
Qu      67100 E=     -396.0932401518 steps=  733 RMS= 0.70877E-03 Markov E=    -409.4807614     t=   263277.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      67101 E=     -393.8404626041 steps=  788 RMS= 0.74390E-03 Markov E=    -409.4807614     t=   263279.8
Qu      67102 E=     -395.7982508989 steps=  456 RMS= 0.93356E-03 Markov E=    -409.4807614     t=   263281.1
Qu      67103 E=     -409.4807478620 steps=  368 RMS= 0.75894E-03 Markov E=    -409.4807614     t=   263282.1
Qu      67104 E=     -409.4807527540 steps=  398 RMS= 0.79561E-03 Markov E=    -409.4807479     t=   263283.2
Qu      67105 E=     -409.4807478228 steps=  403 RMS= 0.96727E-03 Markov E=    -409.4807528     t=   263284.3
Qu      67106 E=     -405.0574906409 steps=  489 RMS= 0.68986E-03 Markov E=    -409.4807478     t=   263285.8
Qu      67107 E=     -381.5138364788 steps=  882 RMS= 0.63064E-03 Markov E=    -409.4807478     t=   263289.0
Qu      67108 E=     -398.8117747063 steps=  396 RMS= 0.63457E-03 Markov E=    -409.4807478     t=   263290.1
Qu      67109 E=     -401.2330504371 steps=  456 RMS= 0.91488E-03 Markov E=    -409.4807478     t=   263291.4
Qu      67110 E=     -392.6400541061 steps=  703 RMS= 0.98338E-03 Markov E=    -409.4807478     t=   263293.8
Qu      67111 E=     -405.0527231092 steps=  617 RMS= 0.84307E-03 Markov E=    -409.4807478     t=   263295.9
Qu      67112 E=     -396.0980171867 steps=  887 RMS= 0.70802E-03 Markov E=    -409.4807478     t=   263299.1
Qu      67113 E=     -409.4807300811 steps=  326 RMS= 0.90875E-03 Markov E=    -409.4807478     t=   263300.0
Qu      67114 E=     -390.5538097785 steps=  585 RMS= 0.94865E-03 Markov E=    -409.4807301     t=   263301.9
Qu      67115 E=     -386.9017996946 steps=  721 RMS= 0.94037E-03 Markov E=    -409.4807301     t=   263304.4
Qu      67116 E=     -385.3664063791 steps=  624 RMS= 0.87192E-03 Markov E=    -409.4807301     t=   263306.4
Qu      67117 E=     -405.0527208368 steps=  409 RMS= 0.99858E-03 Markov E=    -409.4807301     t=   263307.6
Qu      67118 E=     -395.0249725935 steps=  504 RMS= 0.95589E-03 Markov E=    -409.4807301     t=   263309.1
Qu      67119 E=     -409.4807381348 steps=  269 RMS= 0.80798E-03 Markov E=    -409.4807301     t=   263309.8
Qu      67120 E=     -408.0706892033 steps=  641 RMS= 0.80982E-03 Markov E=    -409.4807381     t=   263312.0
Qu      67121 E=     -389.0567327701 steps=  588 RMS= 0.83529E-03 Markov E=    -408.0706892     t=   263313.8
Qu      67122 E=     -399.7308677935 steps=  611 RMS= 0.97815E-03 Markov E=    -408.0706892     t=   263315.9
Qu      67123 E=     -393.5734455913 steps=  959 RMS= 0.83041E-03 Markov E=    -408.0706892     t=   263319.4
Qu      67124 E=     -400.1669798303 steps=  395 RMS= 0.97342E-03 Markov E=    -408.0706892     t=   263320.5
Qu      67125 E=     -408.0793366173 steps=  896 RMS= 0.88067E-03 Markov E=    -408.0706892     t=   263323.9
Qu      67126 E=     -398.6254241630 steps=  629 RMS= 0.97451E-03 Markov E=    -408.0793366     t=   263326.0
Qu      67127 E=     -396.9456447932 steps=  573 RMS= 0.92532E-03 Markov E=    -408.0793366     t=   263327.8
Qu      67128 E=     -408.3957296597 steps=  518 RMS= 0.84261E-03 Markov E=    -408.0793366     t=   263329.4
Qu      67129 E=     -404.5910942887 steps=  374 RMS= 0.86626E-03 Markov E=    -408.3957297     t=   263330.5
Qu      67130 E=     -408.3957577598 steps=  810 RMS= 0.71453E-03 Markov E=    -408.3957297     t=   263333.4
Qu      67131 E=     -406.0578618788 steps=  433 RMS= 0.94721E-03 Markov E=    -408.3957578     t=   263334.7
Qu      67132 E=     -391.2938211922 steps=  974 RMS= 0.96190E-03 Markov E=    -408.3957578     t=   263338.3
Qu      67133 E=     -408.3957396276 steps=  506 RMS= 0.99412E-03 Markov E=    -408.3957578     t=   263339.8
Qu      67134 E=     -386.2354636320 steps=  907 RMS= 0.81241E-03 Markov E=    -408.3957396     t=   263343.1
Qu      67135 E=     -408.4116953598 steps=  599 RMS= 0.80209E-03 Markov E=    -408.3957396     t=   263345.0
Qu      67136 E=     -404.5910852917 steps=  421 RMS= 0.80813E-03 Markov E=    -408.4116954     t=   263346.2
Qu      67137 E=     -404.5910943555 steps=  475 RMS= 0.90000E-03 Markov E=    -408.4116954     t=   263347.6
Qu      67138 E=     -404.5910961387 steps=  500 RMS= 0.99546E-03 Markov E=    -408.4116954     t=   263349.2
Qu      67139 E=     -386.4348133148 steps=  700 RMS= 0.83771E-03 Markov E=    -408.4116954     t=   263351.5
Qu      67140 E=     -408.3957568696 steps=  712 RMS= 0.79383E-03 Markov E=    -408.4116954     t=   263354.0
Qu      67141 E=     -404.6023769986 steps=  728 RMS= 0.83646E-03 Markov E=    -408.3957569     t=   263356.5
Qu      67142 E=     -394.3604128013 steps=  443 RMS= 0.90163E-03 Markov E=    -408.3957569     t=   263357.8
Qu      67143 E=     -392.4220003190 steps= 1002 RMS= 0.87674E-03 Markov E=    -408.3957569     t=   263361.6
Qu      67144 E=     -392.8105566985 steps=  443 RMS= 0.91528E-03 Markov E=    -408.3957569     t=   263362.9
Qu      67145 E=     -397.3968993163 steps=  407 RMS= 0.83040E-03 Markov E=    -408.3957569     t=   263364.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67146  did not converge
Qu      67146 E=   559286.0986929659 steps=  163 RMS=  176.38     Markov E=    -408.3957569     t=   263364.9
SER   1 in SEG  1 has undergone CA inversion. IICD=     7
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      67147 E=     -384.2298400094 steps=  597 RMS= 0.95269E-03 Markov E=    -408.3957569     t=   263366.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67148  did not converge
Qu      67148 E=     2095.9985971518 steps=  985 RMS= 0.10371     Markov E=    -408.3957569     t=   263370.5
Qu      67149 E=     -408.3956937352 steps=  388 RMS= 0.85953E-03 Markov E=    -408.3957569     t=   263371.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67150  did not converge
Qu      67150 E=  2740809.2992923830 steps= 7833 RMS= 0.10673     Markov E=    -408.3956937     t=   263407.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      67151 E=     -383.6031954128 steps=  750 RMS= 0.92446E-03 Markov E=    -408.3956937     t=   263409.6
Qu      67152 E=     -399.8638010135 steps=  426 RMS= 0.95483E-03 Markov E=    -408.3956937     t=   263410.8
Qu      67153 E=     -406.2682498911 steps=  453 RMS= 0.89212E-03 Markov E=    -408.3956937     t=   263412.1
Qu      67154 E=     -408.3957267807 steps=  413 RMS= 0.98773E-03 Markov E=    -408.3956937     t=   263413.3
Qu      67155 E=     -408.3957480830 steps=  428 RMS= 0.97763E-03 Markov E=    -408.3957268     t=   263414.5
Qu      67156 E=     -404.5911015442 steps=  541 RMS= 0.74813E-03 Markov E=    -408.3957481     t=   263416.2
Qu      67157 E=     -404.5910903584 steps=  409 RMS= 0.90242E-03 Markov E=    -404.5911015     t=   263417.4
Qu      67158 E=     -408.3957621820 steps=  513 RMS= 0.97015E-03 Markov E=    -404.5910904     t=   263419.0
Qu      67159 E=     -404.5910856440 steps=  494 RMS= 0.99975E-03 Markov E=    -408.3957622     t=   263420.4
Qu      67160 E=     -404.5910877579 steps=  359 RMS= 0.77229E-03 Markov E=    -408.3957622     t=   263421.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67161  did not converge
Qu      67161 E=   407364.4803133413 steps= 6325 RMS= 0.33396E-01 Markov E=    -408.3957622     t=   263450.1
Qu      67162 E=     -390.5973459230 steps=  545 RMS= 0.95450E-03 Markov E=    -408.3957622     t=   263451.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67163  did not converge
Qu      67163 E=   557869.2591645345 steps= 5406 RMS= 0.24915E-01 Markov E=    -408.3957622     t=   263476.8
Qu      67164 E=     -404.3177374066 steps=  342 RMS= 0.87622E-03 Markov E=    -408.3957622     t=   263477.7
Qu      67165 E=     -403.4883227992 steps=  597 RMS= 0.96390E-03 Markov E=    -408.3957622     t=   263479.6
Qu      67166 E=     -390.6040647965 steps=  726 RMS= 0.88894E-03 Markov E=    -408.3957622     t=   263482.1
Qu      67167 E=     -389.6350684157 steps=  672 RMS= 0.73080E-03 Markov E=    -408.3957622     t=   263484.4
Qu      67168 E=     -392.5827589850 steps=  961 RMS= 0.80126E-03 Markov E=    -408.3957622     t=   263487.8
Qu      67169 E=     -393.0543226013 steps=  613 RMS= 0.72785E-03 Markov E=    -408.3957622     t=   263489.9
Qu      67170 E=     -392.8105744095 steps=  503 RMS= 0.94548E-03 Markov E=    -408.3957622     t=   263491.4
Qu      67171 E=     -408.3956974407 steps=  294 RMS= 0.91952E-03 Markov E=    -408.3957622     t=   263492.2
Qu      67172 E=     -381.7903446965 steps=  552 RMS= 0.95656E-03 Markov E=    -408.3956974     t=   263493.9
Qu      67173 E=     -408.3957424360 steps=  295 RMS= 0.84454E-03 Markov E=    -408.3956974     t=   263494.6
Qu      67174 E=     -395.5972575023 steps=  770 RMS= 0.99684E-03 Markov E=    -408.3957424     t=   263497.3
Qu      67175 E=     -390.8187261636 steps=  536 RMS= 0.69529E-03 Markov E=    -408.3957424     t=   263498.9
Qu      67176 E=     -397.5224937536 steps=  724 RMS= 0.84947E-03 Markov E=    -408.3957424     t=   263501.5
Qu      67177 E=     -386.9350365102 steps=  653 RMS= 0.99833E-03 Markov E=    -408.3957424     t=   263503.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67178  did not converge
Qu      67178 E=  2740803.3555363340 steps= 9489 RMS= 0.13623     Markov E=    -408.3957424     t=   263547.1
Qu      67179 E=     -391.1370285291 steps=  590 RMS= 0.79071E-03 Markov E=    -408.3957424     t=   263549.0
Qu      67180 E=     -377.9653842238 steps=  808 RMS= 0.92221E-03 Markov E=    -408.3957424     t=   263551.8
Qu      67181 E=     -395.5648693537 steps=  594 RMS= 0.83678E-03 Markov E=    -408.3957424     t=   263553.7
Qu      67182 E=     -396.9145507433 steps=  385 RMS= 0.93354E-03 Markov E=    -408.3957424     t=   263554.8
Qu      67183 E=     -387.4298992785 steps=  730 RMS= 0.48902E-03 Markov E=    -408.3957424     t=   263557.3
Qu      67184 E=     -408.3957466937 steps=  335 RMS= 0.99662E-03 Markov E=    -408.3957424     t=   263558.2
Qu      67185 E=     -404.3177892091 steps=  413 RMS= 0.80191E-03 Markov E=    -408.3957467     t=   263559.4
Qu      67186 E=     -404.5910832817 steps=  380 RMS= 0.85912E-03 Markov E=    -404.3177892     t=   263560.4
Qu      67187 E=     -408.3957472511 steps=  701 RMS= 0.92448E-03 Markov E=    -404.5910833     t=   263562.9
Qu      67188 E=     -397.3969131046 steps=  467 RMS= 0.95346E-03 Markov E=    -408.3957473     t=   263564.3
Qu      67189 E=     -408.3957517458 steps=  488 RMS= 0.97393E-03 Markov E=    -408.3957473     t=   263565.8
Qu      67190 E=     -399.2985710033 steps=  384 RMS= 0.84816E-03 Markov E=    -408.3957517     t=   263566.8
Qu      67191 E=     -395.5528570609 steps=  395 RMS= 0.93521E-03 Markov E=    -408.3957517     t=   263567.9
Qu      67192 E=     -390.8184413245 steps=  747 RMS= 0.97995E-03 Markov E=    -408.3957517     t=   263570.5
Qu      67193 E=     -408.3957201299 steps=  406 RMS= 0.97520E-03 Markov E=    -408.3957517     t=   263571.6
Qu      67194 E=     -404.5910940260 steps=  435 RMS= 0.74830E-03 Markov E=    -408.3957201     t=   263572.9
Qu      67195 E=     -397.7173249998 steps=  392 RMS= 0.97349E-03 Markov E=    -408.3957201     t=   263574.0
Qu      67196 E=     -404.5910982883 steps=  756 RMS= 0.82655E-03 Markov E=    -408.3957201     t=   263576.6
Qu      67197 E=     2091.1599715898 steps=  689 RMS= 0.73342E-03 Markov E=    -408.3957201     t=   263578.9
Qu      67198 E=     -400.9536165661 steps=  431 RMS= 0.93666E-03 Markov E=    -408.3957201     t=   263580.2
Qu      67199 E=     2112.2570350437 steps=  673 RMS= 0.67032E-03 Markov E=    -408.3957201     t=   263582.4
Qu      67200 E=     -393.5838964014 steps= 1174 RMS= 0.87680E-03 Markov E=    -408.3957201     t=   263587.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      67201 E=     -392.8206709378 steps=  500 RMS= 0.92597E-03 Markov E=    -408.3957201     t=   263588.5
Qu      67202 E=     -394.5961092769 steps=  779 RMS= 0.74751E-03 Markov E=    -408.3957201     t=   263591.3
WARNING - Quench   67203  did not converge
Qu      67203 E=  1644859.7309589980 steps=10000 RMS= 0.58850     Markov E=    -408.3957201     t=   263637.0
Qu      67204 E=     -396.8947421042 steps=  489 RMS= 0.98001E-03 Markov E=    -408.3957201     t=   263638.4
Qu      67205 E=     -390.4721222518 steps=  742 RMS= 0.61914E-03 Markov E=    -408.3957201     t=   263641.0
Qu      67206 E=     -408.3957708600 steps=  533 RMS= 0.78068E-03 Markov E=    -408.3957201     t=   263642.7
Qu      67207 E=     -399.2985622412 steps=  369 RMS= 0.91747E-03 Markov E=    -408.3957709     t=   263643.7
Qu      67208 E=     -408.3957509516 steps=  450 RMS= 0.89772E-03 Markov E=    -408.3957709     t=   263645.0
Qu      67209 E=     -380.1929022394 steps=  850 RMS= 0.72182E-03 Markov E=    -408.3957510     t=   263648.1
Qu      67210 E=     -408.3958575411 steps=  810 RMS= 0.99660E-03 Markov E=    -408.3957510     t=   263650.9
Qu      67211 E=     -395.5346834494 steps=  459 RMS= 0.99893E-03 Markov E=    -408.3958575     t=   263652.3
Qu      67212 E=     -408.3957565105 steps=  400 RMS= 0.86697E-03 Markov E=    -408.3958575     t=   263653.4
Qu      67213 E=     -404.5911052872 steps=  475 RMS= 0.83079E-03 Markov E=    -408.3957565     t=   263654.8
Qu      67214 E=     -408.3957787529 steps=  564 RMS= 0.87824E-03 Markov E=    -408.3957565     t=   263656.6
Qu      67215 E=     -397.4500389973 steps=  682 RMS= 0.70181E-03 Markov E=    -408.3957788     t=   263658.9
Qu      67216 E=     -392.8007926721 steps=  461 RMS= 0.94892E-03 Markov E=    -408.3957788     t=   263660.2
Qu      67217 E=     -408.3957566221 steps=  362 RMS= 0.64354E-03 Markov E=    -408.3957788     t=   263661.2
Qu      67218 E=     -408.3957553281 steps=  420 RMS= 0.66621E-03 Markov E=    -408.3957566     t=   263662.4
Qu      67219 E=     2112.6674410316 steps=  493 RMS= 0.95409E-03 Markov E=    -408.3957553     t=   263663.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67220  did not converge
Qu      67220 E=  1454341.0189061170 steps= 6632 RMS= 0.53058E-01 Markov E=    -408.3957553     t=   263693.8
Qu      67221 E=     -404.5910934241 steps=  465 RMS= 0.93276E-03 Markov E=    -408.3957553     t=   263695.1
Qu      67222 E=     -408.3957637068 steps=  385 RMS= 0.87682E-03 Markov E=    -408.3957553     t=   263696.2
Qu      67223 E=     -391.6679207483 steps=  510 RMS= 0.87811E-03 Markov E=    -408.3957637     t=   263697.7
Qu      67224 E=     -403.4883357654 steps=  643 RMS= 0.85702E-03 Markov E=    -408.3957637     t=   263699.8
Qu      67225 E=     -388.2527744283 steps=  568 RMS= 0.95961E-03 Markov E=    -408.3957637     t=   263701.6
Qu      67226 E=     -404.3177907579 steps=  463 RMS= 0.98888E-03 Markov E=    -408.3957637     t=   263703.0
Qu      67227 E=     -394.7069824562 steps=  969 RMS= 0.73133E-03 Markov E=    -408.3957637     t=   263706.6
Qu      67228 E=     -396.9156489268 steps=  667 RMS= 0.90247E-03 Markov E=    -408.3957637     t=   263708.9
Qu      67229 E=     -404.5910745083 steps=  478 RMS= 0.98593E-03 Markov E=    -408.3957637     t=   263710.3
Qu      67230 E=     -391.2656601127 steps=  943 RMS= 0.68831E-03 Markov E=    -408.3957637     t=   263713.7
Qu      67231 E=     -383.0352335059 steps=  567 RMS= 0.93767E-03 Markov E=    -408.3957637     t=   263715.5
Qu      67232 E=     -400.5366423541 steps=  679 RMS= 0.71295E-03 Markov E=    -408.3957637     t=   263717.9
Qu      67233 E=     -404.5910965870 steps=  758 RMS= 0.58669E-03 Markov E=    -408.3957637     t=   263720.6
Qu      67234 E=     -388.7968476649 steps=  726 RMS= 0.96706E-03 Markov E=    -408.3957637     t=   263723.1
Qu      67235 E=     -394.8093389453 steps=  427 RMS= 0.99422E-03 Markov E=    -408.3957637     t=   263724.4
Qu      67236 E=     -393.9202672810 steps=  496 RMS= 0.92683E-03 Markov E=    -408.3957637     t=   263725.9
Qu      67237 E=     -407.3053577151 steps=  441 RMS= 0.97486E-03 Markov E=    -408.3957637     t=   263727.1
Qu      67238 E=     -406.9369244119 steps=  440 RMS= 0.88492E-03 Markov E=    -408.3957637     t=   263728.4
Qu      67239 E=     -404.6098992214 steps=  746 RMS= 0.96034E-03 Markov E=    -406.9369244     t=   263731.0
Qu      67240 E=     -388.1313962238 steps=  714 RMS= 0.91547E-03 Markov E=    -406.9369244     t=   263733.4
Qu      67241 E=     -386.9201882156 steps=  951 RMS= 0.84430E-03 Markov E=    -406.9369244     t=   263736.8
Qu      67242 E=     -395.1691127277 steps=  636 RMS= 0.71354E-03 Markov E=    -406.9369244     t=   263738.9
Qu      67243 E=     -404.5797837316 steps=  743 RMS= 0.94701E-03 Markov E=    -406.9369244     t=   263741.5
Qu      67244 E=     -406.9369027652 steps=  404 RMS= 0.84031E-03 Markov E=    -406.9369244     t=   263742.6
Qu      67245 E=     -385.0044927227 steps=  946 RMS= 0.94174E-03 Markov E=    -406.9369028     t=   263745.9
Qu      67246 E=     -394.5835858126 steps=  930 RMS= 0.97290E-03 Markov E=    -406.9369028     t=   263749.3
Qu      67247 E=     -404.5910801411 steps=  435 RMS= 0.82126E-03 Markov E=    -406.9369028     t=   263750.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67248  did not converge
Qu      67248 E=     -404.5831315648 steps=  980 RMS= 0.24889E-01 Markov E=    -406.9369028     t=   263754.2
Qu      67249 E=     -406.9369186089 steps=  383 RMS= 0.91815E-03 Markov E=    -406.9369028     t=   263755.3
Qu      67250 E=     -404.5952025191 steps=  895 RMS= 0.95285E-03 Markov E=    -406.9369186     t=   263758.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      67251 E=     -398.6564374094 steps=  668 RMS= 0.59906E-03 Markov E=    -406.9369186     t=   263760.7
Qu      67252 E=     -379.9001460557 steps=  685 RMS= 0.99578E-03 Markov E=    -406.9369186     t=   263762.8
Qu      67253 E=     -389.0967744232 steps=  663 RMS= 0.97898E-03 Markov E=    -406.9369186     t=   263765.0
Qu      67254 E=     -408.3956827693 steps=  329 RMS= 0.99997E-03 Markov E=    -406.9369186     t=   263765.8
Qu      67255 E=     -408.3957450677 steps=  339 RMS= 0.77809E-03 Markov E=    -408.3956828     t=   263766.7
Qu      67256 E=     -408.3957181204 steps=  409 RMS= 0.96966E-03 Markov E=    -408.3957451     t=   263767.8
Qu      67257 E=     -408.3957599377 steps=  559 RMS= 0.73840E-03 Markov E=    -408.3957181     t=   263769.6
Qu      67258 E=     -405.5086377882 steps=  478 RMS= 0.80257E-03 Markov E=    -408.3957599     t=   263771.0
Qu      67259 E=     -408.3957431917 steps=  416 RMS= 0.89232E-03 Markov E=    -408.3957599     t=   263772.2
Qu      67260 E=     -397.3971566080 steps=  471 RMS= 0.95243E-03 Markov E=    -408.3957432     t=   263773.5
Qu      67261 E=     -397.4531717883 steps=  557 RMS= 0.90668E-03 Markov E=    -408.3957432     t=   263775.3
Qu      67262 E=     -397.3968952009 steps=  722 RMS= 0.96260E-03 Markov E=    -408.3957432     t=   263777.7
Qu      67263 E=     -386.0412096491 steps=  954 RMS= 0.99203E-03 Markov E=    -408.3957432     t=   263781.1
Qu      67264 E=     -404.5910878393 steps=  487 RMS= 0.79104E-03 Markov E=    -408.3957432     t=   263782.6
Qu      67265 E=     -399.2985394706 steps=  458 RMS= 0.98611E-03 Markov E=    -408.3957432     t=   263783.9
Qu      67266 E=     -383.7828368189 steps=  556 RMS= 0.91604E-03 Markov E=    -408.3957432     t=   263785.6
Qu      67267 E=     -392.8105468465 steps=  474 RMS= 0.91768E-03 Markov E=    -408.3957432     t=   263786.9
Qu      67268 E=     -408.3957477202 steps=  379 RMS= 0.85430E-03 Markov E=    -408.3957432     t=   263788.0
Qu      67269 E=     -399.9738665807 steps=  966 RMS= 0.96084E-03 Markov E=    -408.3957477     t=   263791.5
Qu      67270 E=     -392.5193466439 steps=  934 RMS= 0.86447E-03 Markov E=    -408.3957477     t=   263794.8
Qu      67271 E=     -404.5939790265 steps=  650 RMS= 0.94517E-03 Markov E=    -408.3957477     t=   263796.9
Qu      67272 E=     -404.5911020970 steps=  444 RMS= 0.92939E-03 Markov E=    -408.3957477     t=   263798.2
Qu      67273 E=     -408.3957607135 steps=  385 RMS= 0.99635E-03 Markov E=    -408.3957477     t=   263799.3
Qu      67274 E=     -392.8107882313 steps=  771 RMS= 0.97697E-03 Markov E=    -408.3957607     t=   263801.9
Qu      67275 E=     -404.5910648355 steps=  419 RMS= 0.91542E-03 Markov E=    -408.3957607     t=   263803.1
Qu      67276 E=     -387.9501578001 steps=  823 RMS= 0.74902E-03 Markov E=    -408.3957607     t=   263806.0
Qu      67277 E=     -408.3957428778 steps=  378 RMS= 0.92478E-03 Markov E=    -408.3957607     t=   263807.0
Qu      67278 E=     -408.3957581119 steps=  791 RMS= 0.90509E-03 Markov E=    -408.3957429     t=   263809.8
Qu      67279 E=     -398.4539127359 steps=  373 RMS= 0.84735E-03 Markov E=    -408.3957581     t=   263810.8
Qu      67280 E=     -408.3957581659 steps=  381 RMS= 0.76336E-03 Markov E=    -408.3957581     t=   263811.8
Qu      67281 E=     -408.3957585388 steps=  662 RMS= 0.86459E-03 Markov E=    -408.3957582     t=   263814.0
Qu      67282 E=     -397.3969099226 steps=  364 RMS= 0.97231E-03 Markov E=    -408.3957585     t=   263815.0
Qu      67283 E=     -395.5674022790 steps=  858 RMS= 0.72792E-03 Markov E=    -408.3957585     t=   263818.0
Qu      67284 E=     -392.8549698927 steps=  906 RMS= 0.99412E-03 Markov E=    -408.3957585     t=   263821.1
Qu      67285 E=     -408.3957633019 steps=  572 RMS= 0.99855E-03 Markov E=    -408.3957585     t=   263823.0
Qu      67286 E=     -388.1717281311 steps= 1053 RMS= 0.88239E-03 Markov E=    -408.3957633     t=   263826.9
Qu      67287 E=     -404.5910800750 steps=  431 RMS= 0.89644E-03 Markov E=    -408.3957633     t=   263828.1
Qu      67288 E=     -408.3957316138 steps=  360 RMS= 0.99481E-03 Markov E=    -408.3957633     t=   263829.0
Qu      67289 E=     -408.3957385266 steps=  371 RMS= 0.99728E-03 Markov E=    -408.3957316     t=   263830.0
Qu      67290 E=     -397.3969296689 steps=  421 RMS= 0.84938E-03 Markov E=    -408.3957385     t=   263831.2
Qu      67291 E=     -408.3957391914 steps=  380 RMS= 0.89274E-03 Markov E=    -408.3957385     t=   263832.2
Qu      67292 E=     -392.5565432266 steps=  761 RMS= 0.97090E-03 Markov E=    -408.3957392     t=   263834.8
Qu      67293 E=     -395.6020955407 steps=  458 RMS= 0.98628E-03 Markov E=    -408.3957392     t=   263836.1
Qu      67294 E=     -404.5910953370 steps=  597 RMS= 0.93414E-03 Markov E=    -408.3957392     t=   263838.0
Qu      67295 E=     -404.6067755155 steps=  596 RMS= 0.83430E-03 Markov E=    -404.5910953     t=   263840.0
Qu      67296 E=     -404.5911030733 steps=  549 RMS= 0.83790E-03 Markov E=    -404.6067755     t=   263841.8
Qu      67297 E=     -403.0375670187 steps=  780 RMS= 0.85448E-03 Markov E=    -404.5911031     t=   263844.5
Qu      67298 E=     -403.0306704228 steps=  384 RMS= 0.99340E-03 Markov E=    -403.0375670     t=   263845.5
Qu      67299 E=     -403.6176586785 steps=  712 RMS= 0.79747E-03 Markov E=    -403.0306704     t=   263848.0
Qu      67300 E=     -399.2514565061 steps=  461 RMS= 0.96221E-03 Markov E=    -403.6176587     t=   263849.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      67301 E=     -399.5987854778 steps=  492 RMS= 0.78277E-03 Markov E=    -403.6176587     t=   263850.9
Qu      67302 E=     -399.2514662745 steps=  500 RMS= 0.95004E-03 Markov E=    -403.6176587     t=   263852.4
Qu      67303 E=     -391.7871483534 steps=  789 RMS= 0.96220E-03 Markov E=    -403.6176587     t=   263855.1
Qu      67304 E=     -403.6176319427 steps=  592 RMS= 0.87105E-03 Markov E=    -403.6176587     t=   263857.1
Qu      67305 E=     -398.9737947187 steps=  521 RMS= 0.98682E-03 Markov E=    -403.6176319     t=   263858.7
Qu      67306 E=     -403.9977814185 steps=  741 RMS= 0.95719E-03 Markov E=    -398.9737947     t=   263861.2
Qu      67307 E=     -399.5987980013 steps=  430 RMS= 0.67683E-03 Markov E=    -403.9977814     t=   263862.4
Qu      67308 E=     -385.5783934451 steps=  663 RMS= 0.94576E-03 Markov E=    -403.9977814     t=   263864.6
Qu      67309 E=     -403.9619961433 steps=  402 RMS= 0.94942E-03 Markov E=    -403.9977814     t=   263865.7
Qu      67310 E=     -401.4474090048 steps=  705 RMS= 0.54409E-03 Markov E=    -403.9619961     t=   263868.2
Qu      67311 E=     -385.7693810469 steps=  675 RMS= 0.87826E-03 Markov E=    -403.9619961     t=   263870.4
Qu      67312 E=     -402.7170757834 steps=  441 RMS= 0.87062E-03 Markov E=    -403.9619961     t=   263871.7
Qu      67313 E=     -397.6787941287 steps=  731 RMS= 0.88444E-03 Markov E=    -402.7170758     t=   263874.3
Qu      67314 E=     -371.2250141336 steps= 1030 RMS= 0.99787E-03 Markov E=    -402.7170758     t=   263878.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67315  did not converge
Qu      67315 E=   563076.8854261555 steps= 8638 RMS= 0.46198E-01 Markov E=    -402.7170758     t=   263917.1
Qu      67316 E=     -398.0051659276 steps=  441 RMS= 0.99594E-03 Markov E=    -402.7170758     t=   263918.4
Qu      67317 E=     -402.7170958835 steps=  384 RMS= 0.91072E-03 Markov E=    -402.7170758     t=   263919.4
Qu      67318 E=     -388.3485633974 steps=  743 RMS= 0.95639E-03 Markov E=    -402.7170959     t=   263922.0
Qu      67319 E=     -397.9765991162 steps=  359 RMS= 0.90103E-03 Markov E=    -402.7170959     t=   263922.9
Qu      67320 E=     -397.9765974573 steps=  352 RMS= 0.84629E-03 Markov E=    -397.9765991     t=   263923.8
Qu      67321 E=     -403.9619933684 steps=  466 RMS= 0.73031E-03 Markov E=    -397.9765975     t=   263925.2
Qu      67322 E=     -403.5242650671 steps=  519 RMS= 0.98275E-03 Markov E=    -403.9619934     t=   263926.7
Qu      67323 E=     -398.9640995784 steps=  454 RMS= 0.82828E-03 Markov E=    -403.5242651     t=   263928.0
Qu      67324 E=     -403.5285618180 steps=  471 RMS= 0.98104E-03 Markov E=    -403.5242651     t=   263929.4
Qu      67325 E=     -406.7518461517 steps=  556 RMS= 0.88374E-03 Markov E=    -403.5285618     t=   263931.2
Qu      67326 E=     -405.3261433787 steps=  347 RMS= 0.90047E-03 Markov E=    -406.7518462     t=   263932.1
Qu      67327 E=     -405.3261411702 steps=  320 RMS= 0.98322E-03 Markov E=    -405.3261434     t=   263932.9
Qu      67328 E=     -386.2397461375 steps=  813 RMS= 0.89823E-03 Markov E=    -405.3261412     t=   263935.6
Qu      67329 E=     -383.4346661158 steps=  584 RMS= 0.79616E-03 Markov E=    -405.3261412     t=   263937.5
Qu      67330 E=     -392.1003566584 steps=  444 RMS= 0.99884E-03 Markov E=    -405.3261412     t=   263938.7
Qu      67331 E=     -397.9061172194 steps=  395 RMS= 0.86841E-03 Markov E=    -405.3261412     t=   263939.8
Qu      67332 E=     2968.4363154986 steps=  752 RMS= 0.91459E-03 Markov E=    -405.3261412     t=   263942.4
Qu      67333 E=     -389.4892679728 steps=  728 RMS= 0.80998E-03 Markov E=    -405.3261412     t=   263945.0
Qu      67334 E=     -400.1598943906 steps=  436 RMS= 0.94317E-03 Markov E=    -405.3261412     t=   263946.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67335  did not converge
Qu      67335 E=   389044.0455861299 steps= 8744 RMS= 0.24956E-02 Markov E=    -405.3261412     t=   263985.6
Qu      67336 E=     -395.8078860930 steps=  657 RMS= 0.93760E-03 Markov E=    -405.3261412     t=   263987.8
Qu      67337 E=     -397.9824288609 steps=  358 RMS= 0.95422E-03 Markov E=    -405.3261412     t=   263988.8
Qu      67338 E=     -394.8512862592 steps=  495 RMS= 0.91723E-03 Markov E=    -405.3261412     t=   263990.2
Qu      67339 E=     -405.3261245998 steps=  420 RMS= 0.95934E-03 Markov E=    -405.3261412     t=   263991.4
Qu      67340 E=     -392.1003596070 steps=  581 RMS= 0.97289E-03 Markov E=    -405.3261246     t=   263993.2
Qu      67341 E=     -399.6496138712 steps=  543 RMS= 0.96124E-03 Markov E=    -405.3261246     t=   263994.9
Qu      67342 E=     -393.0592458850 steps=  513 RMS= 0.91421E-03 Markov E=    -405.3261246     t=   263996.5
Qu      67343 E=     -396.2239417390 steps=  737 RMS= 0.88961E-03 Markov E=    -405.3261246     t=   263998.9
Qu      67344 E=     -405.3261471194 steps=  297 RMS= 0.88945E-03 Markov E=    -405.3261246     t=   263999.7
Qu      67345 E=     -398.4227737715 steps=  408 RMS= 0.94884E-03 Markov E=    -405.3261471     t=   264000.8
Qu      67346 E=     -386.5905274191 steps=  507 RMS= 0.84381E-03 Markov E=    -405.3261471     t=   264002.3
Qu      67347 E=     -405.3261261742 steps=  368 RMS= 0.89788E-03 Markov E=    -405.3261471     t=   264003.3
Qu      67348 E=     -400.5685573663 steps=  649 RMS= 0.56101E-03 Markov E=    -405.3261262     t=   264005.4
Qu      67349 E=     -400.8713264804 steps=  474 RMS= 0.98953E-03 Markov E=    -405.3261262     t=   264006.8
Qu      67350 E=     -399.1891534643 steps=  421 RMS= 0.96210E-03 Markov E=    -405.3261262     t=   264008.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      67351 E=     -405.3261430395 steps=  373 RMS= 0.95300E-03 Markov E=    -405.3261262     t=   264009.0
Qu      67352 E=     -406.7518301749 steps=  506 RMS= 0.94252E-03 Markov E=    -405.3261430     t=   264010.5
Qu      67353 E=     -395.1974812881 steps=  731 RMS= 0.99242E-03 Markov E=    -406.7518302     t=   264012.9
Qu      67354 E=     -406.7518409843 steps=  407 RMS= 0.97173E-03 Markov E=    -406.7518302     t=   264014.0
Qu      67355 E=     3271.9839933119 steps=  751 RMS= 0.59199E-03 Markov E=    -406.7518410     t=   264016.6
Qu      67356 E=     -387.6205686942 steps=  710 RMS= 0.87693E-03 Markov E=    -406.7518410     t=   264019.0
Qu      67357 E=     -406.7518418782 steps=  363 RMS= 0.77358E-03 Markov E=    -406.7518410     t=   264020.0
Qu      67358 E=     -398.8120050158 steps=  468 RMS= 0.81831E-03 Markov E=    -406.7518419     t=   264021.4
Qu      67359 E=     -395.0288019969 steps=  795 RMS= 0.64360E-03 Markov E=    -406.7518419     t=   264024.2
Qu      67360 E=     -406.7518438914 steps=  320 RMS= 0.93909E-03 Markov E=    -406.7518419     t=   264025.0
Qu      67361 E=     -382.6984513447 steps=  574 RMS= 0.91812E-03 Markov E=    -406.7518439     t=   264026.8
Qu      67362 E=     -406.9938316595 steps=  704 RMS= 0.90198E-03 Markov E=    -406.7518439     t=   264029.2
Qu      67363 E=     -403.3338487080 steps=  397 RMS= 0.87112E-03 Markov E=    -406.9938317     t=   264030.3
Qu      67364 E=     -395.3706528481 steps=  575 RMS= 0.66925E-03 Markov E=    -406.9938317     t=   264032.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67365  did not converge
Qu      67365 E=  1014864.3959743860 steps= 7986 RMS= 0.73674E-02 Markov E=    -406.9938317     t=   264068.1
Qu      67366 E=     -406.9938059262 steps=  399 RMS= 0.97444E-03 Markov E=    -406.9938317     t=   264069.2
Qu      67367 E=     -402.8990501729 steps=  506 RMS= 0.98431E-03 Markov E=    -406.9938059     t=   264070.7
Qu      67368 E=     -394.5062331615 steps=  446 RMS= 0.80279E-03 Markov E=    -406.9938059     t=   264072.0
Qu      67369 E=     -406.9937971281 steps=  312 RMS= 0.97785E-03 Markov E=    -406.9938059     t=   264072.8
Qu      67370 E=     -396.5817838861 steps=  433 RMS= 0.92394E-03 Markov E=    -406.9937971     t=   264074.0
Qu      67371 E=     -406.9937903688 steps=  362 RMS= 0.99897E-03 Markov E=    -406.9937971     t=   264075.0
Qu      67372 E=     -402.8990692049 steps=  408 RMS= 0.99954E-03 Markov E=    -406.9937904     t=   264076.1
Qu      67373 E=     -397.5832289249 steps=  561 RMS= 0.95212E-03 Markov E=    -406.9937904     t=   264077.9
Qu      67374 E=     -395.9250319227 steps=  431 RMS= 0.96837E-03 Markov E=    -406.9937904     t=   264079.1
Qu      67375 E=     1195.1978276546 steps=  492 RMS= 0.95471E-03 Markov E=    -406.9937904     t=   264080.5
Qu      67376 E=     -401.9544017414 steps=  761 RMS= 0.83531E-03 Markov E=    -406.9937904     t=   264083.2
Qu      67377 E=     -400.2997595864 steps=  585 RMS= 0.95470E-03 Markov E=    -401.9544017     t=   264085.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67378  did not converge
Qu      67378 E=   557874.2335372112 steps= 5735 RMS= 0.49197E-02 Markov E=    -401.9544017     t=   264110.6
Qu      67379 E=     -401.9675782751 steps=  377 RMS= 0.74660E-03 Markov E=    -401.9544017     t=   264111.7
Qu      67380 E=     -394.5860536040 steps=  401 RMS= 0.94349E-03 Markov E=    -401.9675783     t=   264112.8
Qu      67381 E=     -399.2115254137 steps=  417 RMS= 0.97493E-03 Markov E=    -401.9675783     t=   264113.9
Qu      67382 E=     -401.9675906734 steps=  452 RMS= 0.68580E-03 Markov E=    -401.9675783     t=   264115.2
Qu      67383 E=     -401.9675879456 steps=  494 RMS= 0.79833E-03 Markov E=    -401.9675907     t=   264116.8
Qu      67384 E=     -397.5190306140 steps=  509 RMS= 0.96003E-03 Markov E=    -401.9675879     t=   264118.3
Qu      67385 E=     -392.1497652647 steps=  521 RMS= 0.76683E-03 Markov E=    -401.9675879     t=   264120.0
Qu      67386 E=     -373.0489437979 steps=  560 RMS= 0.97307E-03 Markov E=    -401.9675879     t=   264121.8
Qu      67387 E=     -401.9675520356 steps=  372 RMS= 0.85039E-03 Markov E=    -401.9675879     t=   264122.8
Qu      67388 E=     -395.1344513197 steps=  501 RMS= 0.70179E-03 Markov E=    -401.9675520     t=   264124.4
Qu      67389 E=     -399.8972733082 steps=  491 RMS= 0.87567E-03 Markov E=    -401.9675520     t=   264125.8
Qu      67390 E=     -400.0838178895 steps=  546 RMS= 0.89443E-03 Markov E=    -401.9675520     t=   264127.5
Qu      67391 E=   147616.7375965235 steps= 3605 RMS= 0.89858E-03 Markov E=    -401.9675520     t=   264143.3
Qu      67392 E=     -391.0045841688 steps=  493 RMS= 0.93575E-03 Markov E=    -401.9675520     t=   264144.8
Qu      67393 E=     -382.1003015445 steps=  828 RMS= 0.75329E-03 Markov E=    -401.9675520     t=   264147.7
Qu      67394 E=     -378.0754414114 steps=  626 RMS= 0.89300E-03 Markov E=    -401.9675520     t=   264149.9
Qu      67395 E=     -401.9675242251 steps=  327 RMS= 0.93638E-03 Markov E=    -401.9675520     t=   264150.7
Qu      67396 E=     -391.5835824568 steps=  862 RMS= 0.91043E-03 Markov E=    -401.9675242     t=   264153.9
Qu      67397 E=     -393.8415211201 steps=  723 RMS= 0.66243E-03 Markov E=    -401.9675242     t=   264156.4
Qu      67398 E=     -393.6402844947 steps=  724 RMS= 0.91917E-03 Markov E=    -401.9675242     t=   264158.9
Qu      67399 E=     -390.2001104414 steps=  400 RMS= 0.98986E-03 Markov E=    -401.9675242     t=   264160.1
Qu      67400 E=     -394.5860817353 steps=  513 RMS= 0.71118E-03 Markov E=    -401.9675242     t=   264161.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      67401 E=     -392.8859005131 steps=  718 RMS= 0.82158E-03 Markov E=    -401.9675242     t=   264164.2
Qu      67402 E=     -397.2829033314 steps=  397 RMS= 0.99337E-03 Markov E=    -401.9675242     t=   264165.3
Qu      67403 E=     -394.1605709426 steps=  418 RMS= 0.94187E-03 Markov E=    -401.9675242     t=   264166.5
Qu      67404 E=     2976.5695688690 steps=  711 RMS= 0.94591E-03 Markov E=    -401.9675242     t=   264168.9
Qu      67405 E=     2092.0413425088 steps=  494 RMS= 0.89459E-03 Markov E=    -401.9675242     t=   264170.4
Qu      67406 E=     -395.1344367609 steps=  455 RMS= 0.98206E-03 Markov E=    -401.9675242     t=   264171.7
Qu      67407 E=     -400.9461482161 steps=  692 RMS= 0.92095E-03 Markov E=    -401.9675242     t=   264174.1
Qu      67408 E=     -395.3986852002 steps=  778 RMS= 0.99977E-03 Markov E=    -400.9461482     t=   264176.9
Qu      67409 E=     -384.9341413776 steps=  723 RMS= 0.99544E-03 Markov E=    -400.9461482     t=   264179.4
Qu      67410 E=     -400.9461343525 steps=  301 RMS= 0.91748E-03 Markov E=    -400.9461482     t=   264180.2
Qu      67411 E=     -382.8142384988 steps=  574 RMS= 0.95930E-03 Markov E=    -400.9461344     t=   264181.9
Qu      67412 E=     -400.9461347875 steps=  358 RMS= 0.83152E-03 Markov E=    -400.9461344     t=   264182.9
Qu      67413 E=     -400.9461695724 steps=  616 RMS= 0.76920E-03 Markov E=    -400.9461348     t=   264185.0
Qu      67414 E=     -398.0092407321 steps=  441 RMS= 0.95724E-03 Markov E=    -400.9461696     t=   264186.2
Qu      67415 E=     -406.5179030740 steps=  597 RMS= 0.88676E-03 Markov E=    -400.9461696     t=   264188.2
Qu      67416 E=     -395.7201863506 steps=  425 RMS= 0.94827E-03 Markov E=    -406.5179031     t=   264189.4
Qu      67417 E=     -403.1586254072 steps=  373 RMS= 0.67848E-03 Markov E=    -406.5179031     t=   264190.4
Qu      67418 E=     -393.4077600461 steps=  809 RMS= 0.97956E-03 Markov E=    -406.5179031     t=   264193.4
Qu      67419 E=     -406.5178826397 steps=  691 RMS= 0.84170E-03 Markov E=    -406.5179031     t=   264195.8
Qu      67420 E=     -402.9463621285 steps=  641 RMS= 0.82523E-03 Markov E=    -406.5178826     t=   264197.9
Qu      67421 E=     -388.5413908777 steps=  732 RMS= 0.89497E-03 Markov E=    -402.9463621     t=   264200.4
Qu      67422 E=     -406.5178880214 steps=  411 RMS= 0.90477E-03 Markov E=    -402.9463621     t=   264201.6
Qu      67423 E=     -402.7540105736 steps=  619 RMS= 0.80975E-03 Markov E=    -406.5178880     t=   264203.6
Qu      67424 E=     -402.9461215921 steps=  455 RMS= 0.84354E-03 Markov E=    -406.5178880     t=   264205.0
Qu      67425 E=     -402.9461299197 steps=  481 RMS= 0.80510E-03 Markov E=    -406.5178880     t=   264206.4
Qu      67426 E=     -406.2868022545 steps=  837 RMS= 0.87053E-03 Markov E=    -406.5178880     t=   264209.4
Qu      67427 E=     -406.5178704639 steps=  354 RMS= 0.85203E-03 Markov E=    -406.2868023     t=   264210.3
Qu      67428 E=     -391.6259307572 steps=  430 RMS= 0.68213E-03 Markov E=    -406.5178705     t=   264211.5
Qu      67429 E=     -402.9461336170 steps=  421 RMS= 0.91253E-03 Markov E=    -406.5178705     t=   264212.7
Qu      67430 E=     -402.9461340242 steps=  484 RMS= 0.97232E-03 Markov E=    -406.5178705     t=   264214.2
Qu      67431 E=     -392.0546458854 steps=  500 RMS= 0.99919E-03 Markov E=    -406.5178705     t=   264215.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67432  did not converge
Qu      67432 E=   557878.6794814200 steps= 5178 RMS= 0.42477E-01 Markov E=    -406.5178705     t=   264239.6
Qu      67433 E=     -402.9461250825 steps=  636 RMS= 0.74406E-03 Markov E=    -406.5178705     t=   264241.7
Qu      67434 E=     -402.9461378247 steps=  501 RMS= 0.98938E-03 Markov E=    -406.5178705     t=   264243.3
Qu      67435 E=     -384.9777319898 steps=  863 RMS= 0.83333E-03 Markov E=    -406.5178705     t=   264246.3
Qu      67436 E=     -389.5274211112 steps=  552 RMS= 0.81883E-03 Markov E=    -406.5178705     t=   264248.0
Qu      67437 E=     -393.7005959036 steps=  705 RMS= 0.86118E-03 Markov E=    -406.5178705     t=   264250.4
Qu      67438 E=     -402.9461437305 steps=  452 RMS= 0.88939E-03 Markov E=    -406.5178705     t=   264251.7
Qu      67439 E=     -398.6939598626 steps=  595 RMS= 0.90646E-03 Markov E=    -406.5178705     t=   264253.7
Qu      67440 E=     -402.9461407297 steps=  451 RMS= 0.85170E-03 Markov E=    -406.5178705     t=   264255.0
Qu      67441 E=     -406.5179332301 steps=  894 RMS= 0.82176E-03 Markov E=    -406.5178705     t=   264258.3
Qu      67442 E=     -402.9461124827 steps=  429 RMS= 0.87655E-03 Markov E=    -406.5179332     t=   264259.5
Qu      67443 E=     -402.9461427499 steps=  559 RMS= 0.75306E-03 Markov E=    -406.5179332     t=   264261.2
Qu      67444 E=     -402.9461295356 steps=  478 RMS= 0.86347E-03 Markov E=    -406.5179332     t=   264262.7
Qu      67445 E=     -399.1611067733 steps=  398 RMS= 0.81913E-03 Markov E=    -406.5179332     t=   264263.8
Qu      67446 E=     -403.1585827635 steps=  347 RMS= 0.99643E-03 Markov E=    -406.5179332     t=   264264.7
Qu      67447 E=     -406.5179076771 steps=  656 RMS= 0.80564E-03 Markov E=    -406.5179332     t=   264266.9
Qu      67448 E=     -399.1815623510 steps=  407 RMS= 0.76774E-03 Markov E=    -406.5179077     t=   264268.0
Qu      67449 E=     -406.5178739589 steps=  394 RMS= 0.97279E-03 Markov E=    -406.5179077     t=   264269.1
Qu      67450 E=     -397.5065391077 steps=  780 RMS= 0.98500E-03 Markov E=    -406.5178740     t=   264271.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      67451 E=     -402.9461184154 steps=  452 RMS= 0.95467E-03 Markov E=    -406.5178740     t=   264273.2
Qu      67452 E=     -403.1586054301 steps=  414 RMS= 0.82727E-03 Markov E=    -406.5178740     t=   264274.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67453  did not converge
Qu      67453 E=   557878.3968420529 steps= 7196 RMS= 0.14179E-01 Markov E=    -406.5178740     t=   264307.6
Qu      67454 E=     -389.6366311224 steps=  945 RMS= 0.96085E-03 Markov E=    -406.5178740     t=   264311.1
Qu      67455 E=     -398.1361629347 steps=  576 RMS= 0.90684E-03 Markov E=    -406.5178740     t=   264313.0
Qu      67456 E=     -398.1361501002 steps=  620 RMS= 0.97666E-03 Markov E=    -406.5178740     t=   264315.1
Qu      67457 E=     -406.5178985023 steps=  608 RMS= 0.97637E-03 Markov E=    -406.5178740     t=   264317.1
Qu      67458 E=     -396.6208390550 steps=  603 RMS= 0.82192E-03 Markov E=    -406.5178985     t=   264319.1
Qu      67459 E=   147603.6611577780 steps= 4739 RMS= 0.76506E-03 Markov E=    -406.5178985     t=   264340.4
Qu      67460 E=     -406.5179028493 steps=  400 RMS= 0.99507E-03 Markov E=    -406.5178985     t=   264341.5
Qu      67461 E=     -391.0743558574 steps=  621 RMS= 0.90461E-03 Markov E=    -406.5179028     t=   264343.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67462  did not converge
Qu      67462 E=   557874.4266782174 steps= 4770 RMS= 0.13598E-01 Markov E=    -406.5179028     t=   264365.2
Qu      67463 E=     -406.4384861373 steps=  347 RMS= 0.70731E-03 Markov E=    -406.5179028     t=   264366.1
Qu      67464 E=     -397.6506274557 steps=  596 RMS= 0.87930E-03 Markov E=    -406.4384861     t=   264368.1
Qu      67465 E=     -385.7306876509 steps=  761 RMS= 0.96692E-03 Markov E=    -406.4384861     t=   264370.8
Qu      67466 E=     -387.3406748799 steps=  954 RMS= 0.92283E-03 Markov E=    -406.4384861     t=   264374.3
WARNING - Quench   67467  did not converge
Qu      67467 E=  1014865.3817035690 steps=10000 RMS= 0.92673E-01 Markov E=    -406.4384861     t=   264420.3
Qu      67468 E=     -398.2512433783 steps=  792 RMS= 0.87866E-03 Markov E=    -406.4384861     t=   264423.1
Qu      67469 E=     -389.5270406257 steps=  644 RMS= 0.89944E-03 Markov E=    -406.4384861     t=   264425.3
Qu      67470 E=     -406.4384847283 steps=  423 RMS= 0.80763E-03 Markov E=    -406.4384861     t=   264426.5
Qu      67471 E=     -391.5651342075 steps=  429 RMS= 0.96000E-03 Markov E=    -406.4384847     t=   264427.7
Qu      67472 E=     -406.5179006491 steps=  908 RMS= 0.88027E-03 Markov E=    -406.4384847     t=   264431.1
Qu      67473 E=     -402.9460296189 steps=  342 RMS= 0.94440E-03 Markov E=    -406.5179006     t=   264432.0
Qu      67474 E=     -403.1586197694 steps=  395 RMS= 0.97281E-03 Markov E=    -406.5179006     t=   264433.1
Qu      67475 E=     -406.5178924734 steps=  440 RMS= 0.86009E-03 Markov E=    -406.5179006     t=   264434.4
Qu      67476 E=     -406.5178714749 steps=  331 RMS= 0.99747E-03 Markov E=    -406.5178925     t=   264435.2
Qu      67477 E=     -401.0002290401 steps=  487 RMS= 0.81646E-03 Markov E=    -406.5178715     t=   264436.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67478  did not converge
Qu      67478 E=   418583.5510356135 steps= 5734 RMS= 0.61060E-02 Markov E=    -406.5178715     t=   264462.9
Qu      67479 E=     -406.5178821237 steps=  437 RMS= 0.98213E-03 Markov E=    -406.5178715     t=   264464.2
Qu      67480 E=     1185.5916537832 steps=  691 RMS= 0.97080E-03 Markov E=    -406.5178821     t=   264466.6
Qu      67481 E=     -403.1586060744 steps=  388 RMS= 0.88866E-03 Markov E=    -406.5178821     t=   264467.6
Qu      67482 E=     -406.5178980752 steps=  630 RMS= 0.97046E-03 Markov E=    -403.1586061     t=   264469.7
Qu      67483 E=     -406.5178949650 steps=  327 RMS= 0.76288E-03 Markov E=    -406.5178981     t=   264470.6
Qu      67484 E=     -406.5178852658 steps=  329 RMS= 0.78753E-03 Markov E=    -406.5178950     t=   264471.4
Qu      67485 E=     -398.6939525313 steps=  836 RMS= 0.95347E-03 Markov E=    -406.5178853     t=   264474.5
Qu      67486 E=     -406.4385220688 steps=  476 RMS= 0.86891E-03 Markov E=    -406.5178853     t=   264475.9
Qu      67487 E=     -402.9461347015 steps=  597 RMS= 0.81169E-03 Markov E=    -406.4385221     t=   264477.9
Qu      67488 E=     2932.0792195076 steps=  467 RMS= 0.89392E-03 Markov E=    -406.4385221     t=   264479.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67489  did not converge
Qu      67489 E=  1791715.4136234380 steps= 9050 RMS= 0.12064E-01 Markov E=    -406.4385221     t=   264520.0
Qu      67490 E=     -402.9461208310 steps=  508 RMS= 0.99408E-03 Markov E=    -406.4385221     t=   264521.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67491  did not converge
Qu      67491 E=   557879.0507589999 steps= 4864 RMS= 0.52123E-02 Markov E=    -406.4385221     t=   264544.0
Qu      67492 E=     -406.4384533755 steps=  277 RMS= 0.78945E-03 Markov E=    -406.4385221     t=   264544.7
Qu      67493 E=     -406.4384773453 steps=  385 RMS= 0.80567E-03 Markov E=    -406.4384534     t=   264545.7
Qu      67494 E=     -402.9461417217 steps=  499 RMS= 0.89430E-03 Markov E=    -406.4384773     t=   264547.3
Qu      67495 E=     -402.7181513030 steps=  397 RMS= 0.87439E-03 Markov E=    -406.4384773     t=   264548.4
Qu      67496 E=     -406.5178939598 steps=  511 RMS= 0.85901E-03 Markov E=    -406.4384773     t=   264549.9
Qu      67497 E=     -403.1586215288 steps=  452 RMS= 0.99877E-03 Markov E=    -406.5178940     t=   264551.3
Qu      67498 E=     -402.9461346902 steps=  483 RMS= 0.78581E-03 Markov E=    -406.5178940     t=   264552.7
Qu      67499 E=     -382.4768431445 steps=  695 RMS= 0.96965E-03 Markov E=    -406.5178940     t=   264555.1
Qu      67500 E=     -406.1112599609 steps=  402 RMS= 0.70614E-03 Markov E=    -406.5178940     t=   264556.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      67501 E=     -402.9461330030 steps=  409 RMS= 0.94902E-03 Markov E=    -406.1112600     t=   264557.4
Qu      67502 E=     -406.1112641258 steps=  391 RMS= 0.93511E-03 Markov E=    -406.1112600     t=   264558.5
Qu      67503 E=     -397.7484799176 steps=  360 RMS= 0.92772E-03 Markov E=    -406.1112641     t=   264559.4
Qu      67504 E=     -395.6216240626 steps=  408 RMS= 0.90893E-03 Markov E=    -406.1112641     t=   264560.6
Qu      67505 E=     -406.1112385335 steps=  353 RMS= 0.97024E-03 Markov E=    -406.1112641     t=   264561.5
Qu      67506 E=     2090.1980827043 steps=  605 RMS= 0.75555E-03 Markov E=    -406.1112385     t=   264563.5
Qu      67507 E=     -402.9461333636 steps=  566 RMS= 0.94126E-03 Markov E=    -406.1112385     t=   264565.4
Qu      67508 E=     -391.6120918137 steps=  418 RMS= 0.88967E-03 Markov E=    -406.1112385     t=   264566.5
Qu      67509 E=     -406.1112627243 steps=  473 RMS= 0.93734E-03 Markov E=    -406.1112385     t=   264567.9
Qu      67510 E=     -376.8111899924 steps=  700 RMS= 0.99890E-03 Markov E=    -406.1112627     t=   264570.3
Qu      67511 E=     -382.4345293673 steps=  708 RMS= 0.87911E-03 Markov E=    -406.1112627     t=   264572.8
Qu      67512 E=     -391.0791118472 steps=  557 RMS= 0.83729E-03 Markov E=    -406.1112627     t=   264574.5
Qu      67513 E=     -402.9461407384 steps=  471 RMS= 0.74216E-03 Markov E=    -406.1112627     t=   264575.9
Qu      67514 E=     -395.6574106713 steps=  725 RMS= 0.98605E-03 Markov E=    -406.1112627     t=   264578.4
Qu      67515 E=     -402.9461255150 steps=  460 RMS= 0.99646E-03 Markov E=    -406.1112627     t=   264579.7
Qu      67516 E=     -406.1112526374 steps=  593 RMS= 0.91483E-03 Markov E=    -406.1112627     t=   264581.6
Qu      67517 E=     -394.9590005089 steps=  545 RMS= 0.97511E-03 Markov E=    -406.1112526     t=   264583.4
Qu      67518 E=     -403.1585942676 steps=  376 RMS= 0.95640E-03 Markov E=    -406.1112526     t=   264584.4
Qu      67519 E=     -375.6199503959 steps=  900 RMS= 0.74713E-03 Markov E=    -406.1112526     t=   264587.5
Qu      67520 E=     -390.7754299507 steps=  534 RMS= 0.83625E-03 Markov E=    -406.1112526     t=   264589.2
Qu      67521 E=     -385.3367919494 steps=  479 RMS= 0.79345E-03 Markov E=    -406.1112526     t=   264590.6
Qu      67522 E=     -406.5178770497 steps=  389 RMS= 0.93046E-03 Markov E=    -406.1112526     t=   264591.7
Qu      67523 E=     -406.5178978120 steps=  636 RMS= 0.97614E-03 Markov E=    -406.5178770     t=   264593.8
Qu      67524 E=     -400.1883969965 steps=  504 RMS= 0.84060E-03 Markov E=    -406.5178978     t=   264595.4
Qu      67525 E=     -403.1590320786 steps=  594 RMS= 0.93862E-03 Markov E=    -406.5178978     t=   264597.3
Qu      67526 E=     -407.3946128874 steps=  844 RMS= 0.82409E-03 Markov E=    -403.1590321     t=   264600.4
Qu      67527 E=     -397.1865699294 steps=  462 RMS= 0.88899E-03 Markov E=    -407.3946129     t=   264601.7
Qu      67528 E=     -394.1227134744 steps=  646 RMS= 0.90350E-03 Markov E=    -407.3946129     t=   264603.9
Qu      67529 E=     -402.7442535069 steps=  932 RMS= 0.69082E-03 Markov E=    -407.3946129     t=   264607.4
Qu      67530 E=     -397.1865881634 steps=  425 RMS= 0.92670E-03 Markov E=    -407.3946129     t=   264608.6
Qu      67531 E=     -392.3592130930 steps=  594 RMS= 0.96314E-03 Markov E=    -407.3946129     t=   264610.5
Qu      67532 E=     -397.1865743716 steps=  466 RMS= 0.94087E-03 Markov E=    -407.3946129     t=   264611.9
Qu      67533 E=     -398.6939538883 steps=  911 RMS= 0.72666E-03 Markov E=    -407.3946129     t=   264615.3
Qu      67534 E=     -406.4384751644 steps=  335 RMS= 0.99439E-03 Markov E=    -407.3946129     t=   264616.2
Qu      67535 E=     -391.4217953133 steps=  737 RMS= 0.87118E-03 Markov E=    -406.4384752     t=   264618.8
Qu      67536 E=     -384.5679644352 steps=  753 RMS= 0.81720E-03 Markov E=    -406.4384752     t=   264621.4
Qu      67537 E=     -402.9461147125 steps=  457 RMS= 0.92928E-03 Markov E=    -406.4384752     t=   264622.7
Qu      67538 E=     -402.9461234938 steps=  591 RMS= 0.77735E-03 Markov E=    -406.4384752     t=   264624.7
Qu      67539 E=     -381.5868187863 steps=  629 RMS= 0.91515E-03 Markov E=    -406.4384752     t=   264626.7
Qu      67540 E=     -403.1586092135 steps=  353 RMS= 0.94958E-03 Markov E=    -406.4384752     t=   264627.7
Qu      67541 E=     -397.7642385892 steps=  352 RMS= 0.94306E-03 Markov E=    -406.4384752     t=   264628.6
Qu      67542 E=     -396.8986994610 steps=  336 RMS= 0.98861E-03 Markov E=    -406.4384752     t=   264629.5
Qu      67543 E=     -400.9461408360 steps=  649 RMS= 0.92897E-03 Markov E=    -406.4384752     t=   264631.7
Qu      67544 E=     -404.8197611064 steps=  400 RMS= 0.85835E-03 Markov E=    -406.4384752     t=   264632.8
Qu      67545 E=     -394.6161499270 steps=  866 RMS= 0.87419E-03 Markov E=    -406.4384752     t=   264636.0
Qu      67546 E=     -389.0568221567 steps=  552 RMS= 0.56878E-03 Markov E=    -406.4384752     t=   264637.7
Qu      67547 E=     -406.4384775558 steps=  399 RMS= 0.92049E-03 Markov E=    -406.4384752     t=   264638.8
Qu      67548 E=     -406.4384540087 steps=  377 RMS= 0.97570E-03 Markov E=    -406.4384776     t=   264639.8
Qu      67549 E=     -406.4384568096 steps=  285 RMS= 0.95345E-03 Markov E=    -406.4384540     t=   264640.5
Qu      67550 E=     -388.3047550414 steps=  770 RMS= 0.77088E-03 Markov E=    -406.4384568     t=   264643.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      67551 E=     -406.4384768248 steps=  589 RMS= 0.89403E-03 Markov E=    -406.4384568     t=   264645.3
Qu      67552 E=     -406.4384780315 steps=  349 RMS= 0.88859E-03 Markov E=    -406.4384768     t=   264646.2
Qu      67553 E=     -394.1264988400 steps=  768 RMS= 0.99780E-03 Markov E=    -406.4384780     t=   264648.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67554  did not converge
Qu      67554 E=   557870.6692088228 steps= 5353 RMS= 0.57488E-02 Markov E=    -406.4384780     t=   264673.6
Qu      67555 E=     -402.9461167894 steps=  473 RMS= 0.76523E-03 Markov E=    -406.4384780     t=   264675.1
Qu      67556 E=     -399.3069385968 steps=  530 RMS= 0.94312E-03 Markov E=    -406.4384780     t=   264676.8
Qu      67557 E=     -392.6805684599 steps=  699 RMS= 0.87725E-03 Markov E=    -406.4384780     t=   264679.2
Qu      67558 E=     -405.1532877255 steps=  421 RMS= 0.79440E-03 Markov E=    -406.4384780     t=   264680.4
Qu      67559 E=     -398.2512384597 steps=  389 RMS= 0.88783E-03 Markov E=    -405.1532877     t=   264681.5
Qu      67560 E=     -398.2512051878 steps=  423 RMS= 0.96649E-03 Markov E=    -405.1532877     t=   264682.7
Qu      67561 E=     -399.4319185172 steps=  332 RMS= 0.90279E-03 Markov E=    -405.1532877     t=   264683.6
Qu      67562 E=     -396.3694792973 steps=  407 RMS= 0.95778E-03 Markov E=    -405.1532877     t=   264684.7
WARNING - Quench   67563  did not converge
Qu      67563 E=   971357.7002062385 steps=10000 RMS= 0.51615     Markov E=    -405.1532877     t=   264729.4
Qu      67564 E=     -405.1532894259 steps=  364 RMS= 0.72481E-03 Markov E=    -405.1532877     t=   264730.3
Qu      67565 E=     2961.6431850714 steps=  392 RMS= 0.95012E-03 Markov E=    -405.1532894     t=   264731.4
Qu      67566 E=     -399.4319356599 steps=  325 RMS= 0.99571E-03 Markov E=    -405.1532894     t=   264732.2
Qu      67567 E=     -405.1532600886 steps=  311 RMS= 0.85479E-03 Markov E=    -405.1532894     t=   264733.0
Qu      67568 E=     -405.1532843920 steps=  605 RMS= 0.91169E-03 Markov E=    -405.1532601     t=   264735.0
Qu      67569 E=     -397.9656692030 steps=  359 RMS= 0.74814E-03 Markov E=    -405.1532844     t=   264736.0
Qu      67570 E=     -405.1530509952 steps=  804 RMS= 0.77982E-03 Markov E=    -405.1532844     t=   264738.9
Qu      67571 E=     -406.1680887597 steps=  402 RMS= 0.79978E-03 Markov E=    -405.1530510     t=   264740.0
Qu      67572 E=     -396.2456668290 steps=  703 RMS= 0.81766E-03 Markov E=    -406.1680888     t=   264742.4
Qu      67573 E=     -380.9147181437 steps=  924 RMS= 0.79871E-03 Markov E=    -406.1680888     t=   264745.6
Qu      67574 E=     -400.5041057093 steps=  435 RMS= 0.88272E-03 Markov E=    -406.1680888     t=   264746.9
Qu      67575 E=     -393.7127398034 steps=  564 RMS= 0.58720E-03 Markov E=    -406.1680888     t=   264748.6
Qu      67576 E=     -394.7152959639 steps=  673 RMS= 0.94751E-03 Markov E=    -406.1680888     t=   264751.0
Qu      67577 E=     -400.5143702327 steps=  577 RMS= 0.98952E-03 Markov E=    -406.1680888     t=   264752.8
Qu      67578 E=     -394.7496614591 steps=  478 RMS= 0.92810E-03 Markov E=    -406.1680888     t=   264754.2
Qu      67579 E=     -406.1680907361 steps=  436 RMS= 0.91993E-03 Markov E=    -406.1680888     t=   264755.5
Qu      67580 E=     -387.8385944908 steps=  732 RMS= 0.91216E-03 Markov E=    -406.1680907     t=   264758.1
Qu      67581 E=     -396.2456818644 steps=  828 RMS= 0.82170E-03 Markov E=    -406.1680907     t=   264761.0
Qu      67582 E=     -399.9929020314 steps=  469 RMS= 0.95497E-03 Markov E=    -406.1680907     t=   264762.4
Qu      67583 E=     2095.6965393096 steps=  824 RMS= 0.77199E-03 Markov E=    -406.1680907     t=   264765.4
Qu      67584 E=     -400.4852758395 steps=  497 RMS= 0.92906E-03 Markov E=    -406.1680907     t=   264766.8
Qu      67585 E=     -387.3190399994 steps=  476 RMS= 0.99467E-03 Markov E=    -406.1680907     t=   264768.3
Qu      67586 E=     -406.1764571169 steps=  887 RMS= 0.73673E-03 Markov E=    -406.1680907     t=   264771.6
Qu      67587 E=     -396.2456787088 steps=  610 RMS= 0.75537E-03 Markov E=    -406.1764571     t=   264773.6
Qu      67588 E=     -405.5181884213 steps=  339 RMS= 0.88448E-03 Markov E=    -406.1764571     t=   264774.5
Qu      67589 E=     -400.0094706364 steps=  958 RMS= 0.88332E-03 Markov E=    -405.5181884     t=   264777.9
Qu      67590 E=     -391.1033349410 steps=  791 RMS= 0.49527E-03 Markov E=    -405.5181884     t=   264780.8
Qu      67591 E=     -397.9942504305 steps=  460 RMS= 0.97881E-03 Markov E=    -405.5181884     t=   264782.1
Qu      67592 E=     -397.7197747175 steps=  356 RMS= 0.97120E-03 Markov E=    -405.5181884     t=   264783.1
Qu      67593 E=     -395.8062932389 steps=  505 RMS= 0.92572E-03 Markov E=    -405.5181884     t=   264784.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67594  did not converge
Qu      67594 E=     2977.7685589666 steps=  993 RMS= 0.44073E-01 Markov E=    -405.5181884     t=   264788.4
Qu      67595 E=     -399.7730673313 steps=  442 RMS= 0.77596E-03 Markov E=    -405.5181884     t=   264789.6
Qu      67596 E=     -399.7622407342 steps=  392 RMS= 0.83498E-03 Markov E=    -405.5181884     t=   264790.7
Qu      67597 E=     -405.5181694021 steps=  273 RMS= 0.95606E-03 Markov E=    -405.5181884     t=   264791.4
Qu      67598 E=     -396.4498465493 steps=  399 RMS= 0.77945E-03 Markov E=    -405.5181694     t=   264792.5
Qu      67599 E=     -403.8567412419 steps=  457 RMS= 0.99919E-03 Markov E=    -405.5181694     t=   264793.8
Qu      67600 E=     -405.5417829780 steps=  479 RMS= 0.99077E-03 Markov E=    -405.5181694     t=   264795.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      67601 E=     -404.2656120370 steps=  402 RMS= 0.97032E-03 Markov E=    -405.5417830     t=   264796.4
Qu      67602 E=     -394.3846944732 steps=  386 RMS= 0.89423E-03 Markov E=    -405.5417830     t=   264797.5
Qu      67603 E=     -390.6982667803 steps=  862 RMS= 0.98264E-03 Markov E=    -405.5417830     t=   264800.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67604  did not converge
Qu      67604 E=   405181.6568974029 steps= 8589 RMS= 0.11428E-01 Markov E=    -405.5417830     t=   264839.2
Qu      67605 E=     -385.4876429704 steps=  870 RMS= 0.99102E-03 Markov E=    -405.5417830     t=   264842.4
Qu      67606 E=     -405.5191338180 steps=  614 RMS= 0.97609E-03 Markov E=    -405.5417830     t=   264844.4
Qu      67607 E=     -405.5182076695 steps=  651 RMS= 0.57534E-03 Markov E=    -405.5191338     t=   264846.6
Qu      67608 E=     -386.1338460739 steps=  704 RMS= 0.86152E-03 Markov E=    -405.5182077     t=   264849.0
Qu      67609 E=     -405.5181961236 steps=  349 RMS= 0.90969E-03 Markov E=    -405.5182077     t=   264849.9
Qu      67610 E=     -406.1680803054 steps=  353 RMS= 0.99196E-03 Markov E=    -405.5181961     t=   264850.8
Qu      67611 E=     -404.9868859402 steps=  344 RMS= 0.98616E-03 Markov E=    -406.1680803     t=   264851.7
Qu      67612 E=     -404.9868768146 steps=  342 RMS= 0.99227E-03 Markov E=    -404.9868859     t=   264852.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67613  did not converge
Qu      67613 E=   418576.7119034484 steps= 4748 RMS= 0.21334E-02 Markov E=    -404.9868768     t=   264874.3
Qu      67614 E=     -404.9868954142 steps=  325 RMS= 0.79690E-03 Markov E=    -404.9868768     t=   264875.1
Qu      67615 E=     -404.9868793664 steps=  329 RMS= 0.84650E-03 Markov E=    -404.9868954     t=   264876.0
Qu      67616 E=     -398.0847351643 steps=  360 RMS= 0.98021E-03 Markov E=    -404.9868794     t=   264876.9
Qu      67617 E=     -379.1479773529 steps=  886 RMS= 0.96665E-03 Markov E=    -404.9868794     t=   264880.2
Qu      67618 E=     -404.9868740497 steps=  294 RMS= 0.89894E-03 Markov E=    -404.9868794     t=   264880.9
Qu      67619 E=     -404.9868556459 steps=  277 RMS= 0.82097E-03 Markov E=    -404.9868740     t=   264881.6
Qu      67620 E=     -398.0847500270 steps=  393 RMS= 0.80377E-03 Markov E=    -404.9868556     t=   264882.6
Qu      67621 E=     -398.0847369909 steps=  356 RMS= 0.91342E-03 Markov E=    -404.9868556     t=   264883.6
Qu      67622 E=     -404.9868868018 steps=  333 RMS= 0.85390E-03 Markov E=    -404.9868556     t=   264884.4
Qu      67623 E=     -404.9868948275 steps=  481 RMS= 0.99021E-03 Markov E=    -404.9868868     t=   264885.9
Qu      67624 E=     -406.1680888112 steps=  410 RMS= 0.84007E-03 Markov E=    -404.9868948     t=   264887.0
Qu      67625 E=     -401.2009251407 steps=  336 RMS= 0.83858E-03 Markov E=    -406.1680888     t=   264887.9
Qu      67626 E=     -406.1680975591 steps=  798 RMS= 0.91560E-03 Markov E=    -406.1680888     t=   264890.7
Qu      67627 E=     -400.5019602607 steps=  506 RMS= 0.83050E-03 Markov E=    -406.1680976     t=   264892.3
Qu      67628 E=     -391.1480046278 steps=  737 RMS= 0.91447E-03 Markov E=    -406.1680976     t=   264894.8
Qu      67629 E=     -406.2262519599 steps=  825 RMS= 0.89262E-03 Markov E=    -406.1680976     t=   264897.8
Qu      67630 E=     -406.1712878421 steps=  867 RMS= 0.80577E-03 Markov E=    -406.2262520     t=   264900.9
Qu      67631 E=     2971.5158786126 steps=  643 RMS= 0.98368E-03 Markov E=    -406.1712878     t=   264903.1
Qu      67632 E=     -385.9397619622 steps=  533 RMS= 0.71784E-03 Markov E=    -406.1712878     t=   264904.8
Qu      67633 E=     -400.5019446992 steps=  384 RMS= 0.94234E-03 Markov E=    -406.1712878     t=   264905.8
Qu      67634 E=     -397.9061595441 steps=  392 RMS= 0.88128E-03 Markov E=    -406.1712878     t=   264906.9
Qu      67635 E=     -397.9061791462 steps=  431 RMS= 0.84878E-03 Markov E=    -406.1712878     t=   264908.1
Qu      67636 E=     -398.2228391681 steps=  819 RMS= 0.99007E-03 Markov E=    -406.1712878     t=   264911.0
Qu      67637 E=     -400.5019453691 steps=  600 RMS= 0.83378E-03 Markov E=    -406.1712878     t=   264913.0
Qu      67638 E=     -395.3706639268 steps=  632 RMS= 0.76872E-03 Markov E=    -406.1712878     t=   264915.1
Qu      67639 E=     -406.1680900184 steps=  758 RMS= 0.90806E-03 Markov E=    -406.1712878     t=   264917.8
Qu      67640 E=     -406.1680727443 steps=  420 RMS= 0.90053E-03 Markov E=    -406.1680900     t=   264919.0
Qu      67641 E=     -406.1680907807 steps=  365 RMS= 0.64955E-03 Markov E=    -406.1680727     t=   264920.0
Qu      67642 E=     -400.5019542102 steps=  409 RMS= 0.97434E-03 Markov E=    -406.1680908     t=   264921.2
Qu      67643 E=     -397.9060879579 steps=  387 RMS= 0.86032E-03 Markov E=    -406.1680908     t=   264922.2
Qu      67644 E=     2099.2979251777 steps=  800 RMS= 0.64852E-03 Markov E=    -406.1680908     t=   264925.1
Qu      67645 E=     -392.9657150885 steps=  762 RMS= 0.85083E-03 Markov E=    -406.1680908     t=   264927.8
Qu      67646 E=     -400.5019169880 steps=  410 RMS= 0.91237E-03 Markov E=    -406.1680908     t=   264928.9
Qu      67647 E=     -394.4647890289 steps=  523 RMS= 0.89964E-03 Markov E=    -406.1680908     t=   264930.6
Qu      67648 E=     -405.7139428704 steps=  348 RMS= 0.95613E-03 Markov E=    -406.1680908     t=   264931.5
Qu      67649 E=     -399.4578221742 steps=  444 RMS= 0.90500E-03 Markov E=    -406.1680908     t=   264932.8
Qu      67650 E=     -406.1680875958 steps=  417 RMS= 0.72611E-03 Markov E=    -406.1680908     t=   264933.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      67651 E=     -400.5041138643 steps=  510 RMS= 0.86424E-03 Markov E=    -406.1680876     t=   264935.5
Qu      67652 E=     -397.9061831264 steps=  426 RMS= 0.94211E-03 Markov E=    -406.1680876     t=   264936.7
Qu      67653 E=     -396.8498496068 steps=  470 RMS= 0.92194E-03 Markov E=    -406.1680876     t=   264938.1
Qu      67654 E=     -400.5041121040 steps=  457 RMS= 0.95423E-03 Markov E=    -406.1680876     t=   264939.5
Qu      67655 E=     -396.9914791398 steps=  408 RMS= 0.86503E-03 Markov E=    -406.1680876     t=   264940.6
Qu      67656 E=     -399.9929124057 steps=  477 RMS= 0.65658E-03 Markov E=    -406.1680876     t=   264942.0
Qu      67657 E=     -406.1680500923 steps=  312 RMS= 0.91827E-03 Markov E=    -406.1680876     t=   264942.8
Qu      67658 E=     -400.5019483145 steps=  387 RMS= 0.82728E-03 Markov E=    -406.1680501     t=   264943.9
Qu      67659 E=     -400.5019334741 steps=  377 RMS= 0.80951E-03 Markov E=    -406.1680501     t=   264944.9
Qu      67660 E=     -406.1776722492 steps=  970 RMS= 0.98297E-03 Markov E=    -406.1680501     t=   264948.5
Qu      67661 E=     -406.1680726339 steps=  312 RMS= 0.88138E-03 Markov E=    -406.1776722     t=   264949.6
Qu      67662 E=     -406.1680888638 steps=  367 RMS= 0.94397E-03 Markov E=    -406.1680726     t=   264950.6
Qu      67663 E=     -399.3617707048 steps=  366 RMS= 0.82253E-03 Markov E=    -406.1680889     t=   264951.5
Qu      67664 E=     -398.1998709665 steps=  472 RMS= 0.97271E-03 Markov E=    -406.1680889     t=   264953.0
Qu      67665 E=     -399.9928911734 steps=  351 RMS= 0.97816E-03 Markov E=    -406.1680889     t=   264953.9
Qu      67666 E=     -406.1680690632 steps=  286 RMS= 0.93721E-03 Markov E=    -406.1680889     t=   264954.6
Qu      67667 E=     3306.5274835582 steps=  409 RMS= 0.92453E-03 Markov E=    -406.1680691     t=   264955.7
Qu      67668 E=     -406.1704304179 steps=  649 RMS= 0.95991E-03 Markov E=    -406.1680691     t=   264958.0
Qu      67669 E=     -393.5381196546 steps=  508 RMS= 0.98638E-03 Markov E=    -406.1704304     t=   264959.5
Qu      67670 E=     -393.4172135090 steps=  475 RMS= 0.71077E-03 Markov E=    -406.1704304     t=   264961.0
Qu      67671 E=     -406.1680672420 steps=  336 RMS= 0.93957E-03 Markov E=    -406.1704304     t=   264961.8
Qu      67672 E=     -406.1680936683 steps=  814 RMS= 0.71936E-03 Markov E=    -406.1680672     t=   264964.8
Qu      67673 E=     -376.9679518979 steps=  704 RMS= 0.98202E-03 Markov E=    -406.1680937     t=   264967.2
Qu      67674 E=     -406.1680789828 steps=  386 RMS= 0.63172E-03 Markov E=    -406.1680937     t=   264968.2
Qu      67675 E=     -396.8498705634 steps=  454 RMS= 0.88644E-03 Markov E=    -406.1680790     t=   264969.6
Qu      67676 E=     -406.1680721012 steps=  312 RMS= 0.89719E-03 Markov E=    -406.1680790     t=   264970.4
Qu      67677 E=     2979.7925079903 steps=  585 RMS= 0.89468E-03 Markov E=    -406.1680721     t=   264972.3
Qu      67678 E=     -389.7715876832 steps=  500 RMS= 0.95068E-03 Markov E=    -406.1680721     t=   264973.8
Qu      67679 E=     -400.5019530637 steps=  555 RMS= 0.96494E-03 Markov E=    -406.1680721     t=   264975.5
Qu      67680 E=     -391.9078314704 steps=  466 RMS= 0.90039E-03 Markov E=    -406.1680721     t=   264976.9
Qu      67681 E=     -398.3534763574 steps= 1088 RMS= 0.96513E-03 Markov E=    -406.1680721     t=   264981.0
Qu      67682 E=     3258.0634691161 steps=  510 RMS= 0.85852E-03 Markov E=    -406.1680721     t=   264982.6
Qu      67683 E=     -406.1680862559 steps=  327 RMS= 0.96221E-03 Markov E=    -406.1680721     t=   264983.4
Qu      67684 E=     -394.6542205995 steps=  478 RMS= 0.99471E-03 Markov E=    -406.1680863     t=   264984.8
Qu      67685 E=     -400.5019294535 steps=  389 RMS= 0.99068E-03 Markov E=    -406.1680863     t=   264985.9
Qu      67686 E=     -406.1680849984 steps=  361 RMS= 0.95688E-03 Markov E=    -406.1680863     t=   264986.8
Qu      67687 E=     -406.1844446784 steps=  629 RMS= 0.92311E-03 Markov E=    -406.1680850     t=   264988.9
Qu      67688 E=     -392.5864581412 steps=  420 RMS= 0.82191E-03 Markov E=    -406.1844447     t=   264990.0
Qu      67689 E=     -400.5019513525 steps=  454 RMS= 0.98572E-03 Markov E=    -406.1844447     t=   264991.4
Qu      67690 E=     2961.2787606127 steps=  443 RMS= 0.78982E-03 Markov E=    -406.1844447     t=   264992.6
Qu      67691 E=     -397.9061098852 steps=  435 RMS= 0.99923E-03 Markov E=    -406.1844447     t=   264993.9
Qu      67692 E=     -406.1680811530 steps=  371 RMS= 0.99252E-03 Markov E=    -406.1844447     t=   264994.9
Qu      67693 E=     -400.5019463161 steps=  338 RMS= 0.92501E-03 Markov E=    -406.1680812     t=   264995.8
Qu      67694 E=     -399.3360597937 steps=  444 RMS= 0.94181E-03 Markov E=    -406.1680812     t=   264997.0
WARNING - Quench   67695  did not converge
Qu      67695 E=  1014871.2082227980 steps=10000 RMS= 0.15654     Markov E=    -406.1680812     t=   265042.0
Qu      67696 E=     -388.3467471339 steps=  736 RMS= 0.67505E-03 Markov E=    -406.1680812     t=   265044.6
Qu      67697 E=     -407.0635713148 steps=  454 RMS= 0.96686E-03 Markov E=    -406.1680812     t=   265045.9
Qu      67698 E=     -406.4384670175 steps=  751 RMS= 0.95630E-03 Markov E=    -407.0635713     t=   265048.6
Qu      67699 E=     -402.7181547984 steps=  475 RMS= 0.95888E-03 Markov E=    -406.4384670     t=   265050.1
Qu      67700 E=     -406.4384832505 steps=  348 RMS= 0.97988E-03 Markov E=    -406.4384670     t=   265051.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67701  did not converge
Qu      67701 E=   407368.5588424569 steps= 6712 RMS= 0.24752E-02 Markov E=    -406.4384833     t=   265082.2
Qu      67702 E=     -402.9461462175 steps=  608 RMS= 0.39285E-03 Markov E=    -406.4384833     t=   265084.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67703  did not converge
Qu      67703 E=   563066.0676723262 steps= 7612 RMS= 0.10218E-01 Markov E=    -406.4384833     t=   265119.5
Qu      67704 E=     -398.6920364928 steps=  756 RMS= 0.50341E-03 Markov E=    -406.4384833     t=   265122.2
Qu      67705 E=     -388.6108050244 steps=  630 RMS= 0.89506E-03 Markov E=    -406.4384833     t=   265124.3
Qu      67706 E=     -406.4384603278 steps=  329 RMS= 0.96573E-03 Markov E=    -406.4384833     t=   265125.1
Qu      67707 E=     -390.9756248843 steps=  474 RMS= 0.99627E-03 Markov E=    -406.4384603     t=   265126.5
Qu      67708 E=     -406.4384699153 steps=  322 RMS= 0.94618E-03 Markov E=    -406.4384603     t=   265127.4
Qu      67709 E=     -406.4384803139 steps=  433 RMS= 0.75251E-03 Markov E=    -406.4384699     t=   265128.6
Qu      67710 E=     -402.9461237523 steps=  464 RMS= 0.98059E-03 Markov E=    -406.4384803     t=   265130.0
Qu      67711 E=     -403.1585897400 steps=  680 RMS= 0.94839E-03 Markov E=    -406.4384803     t=   265132.4
Qu      67712 E=     -387.9507624616 steps=  427 RMS= 0.89233E-03 Markov E=    -406.4384803     t=   265133.6
Qu      67713 E=     -406.4384494670 steps=  644 RMS= 0.95003E-03 Markov E=    -406.4384803     t=   265135.8
Qu      67714 E=     -392.6805981193 steps=  711 RMS= 0.79951E-03 Markov E=    -406.4384495     t=   265138.3
Qu      67715 E=     -398.9977057770 steps=  504 RMS= 0.98063E-03 Markov E=    -406.4384495     t=   265139.9
Qu      67716 E=     -402.9461412635 steps=  546 RMS= 0.98894E-03 Markov E=    -406.4384495     t=   265141.6
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67717  did not converge
Qu      67717 E=   557875.7938853170 steps= 6755 RMS= 0.25378E-01 Markov E=    -406.4384495     t=   265172.9
Qu      67718 E=     -386.3027137049 steps=  706 RMS= 0.86453E-03 Markov E=    -406.4384495     t=   265175.4
Qu      67719 E=     -387.1755070416 steps= 1031 RMS= 0.80615E-03 Markov E=    -406.4384495     t=   265179.2
Qu      67720 E=     -402.9461212101 steps=  764 RMS= 0.78388E-03 Markov E=    -406.4384495     t=   265182.0
Qu      67721 E=     -406.4384878602 steps=  388 RMS= 0.85431E-03 Markov E=    -406.4384495     t=   265183.1
Qu      67722 E=     -406.4384626756 steps=  357 RMS= 0.84245E-03 Markov E=    -406.4384879     t=   265184.0
Qu      67723 E=     -394.1226798956 steps=  717 RMS= 0.84582E-03 Markov E=    -406.4384627     t=   265186.5
Qu      67724 E=     -406.4384664336 steps=  419 RMS= 0.89604E-03 Markov E=    -406.4384627     t=   265187.7
Qu      67725 E=     -402.7181442031 steps=  344 RMS= 0.86048E-03 Markov E=    -406.4384664     t=   265188.6
Qu      67726 E=     -393.6441674780 steps=  443 RMS= 0.97636E-03 Markov E=    -406.4384664     t=   265189.8
Qu      67727 E=     -394.1227213358 steps=  729 RMS= 0.95379E-03 Markov E=    -406.4384664     t=   265192.4
Qu      67728 E=     -395.8407102786 steps=  532 RMS= 0.87506E-03 Markov E=    -406.4384664     t=   265194.1
Qu      67729 E=     -391.4676527277 steps=  574 RMS= 0.95224E-03 Markov E=    -406.4384664     t=   265195.9
Qu      67730 E=     -406.4384892487 steps=  475 RMS= 0.74024E-03 Markov E=    -406.4384664     t=   265197.3
Qu      67731 E=     -406.4384933267 steps=  423 RMS= 0.73744E-03 Markov E=    -406.4384892     t=   265198.6
Qu      67732 E=     -389.9041278183 steps=  524 RMS= 0.97335E-03 Markov E=    -406.4384933     t=   265200.2
Qu      67733 E=     -402.9461353083 steps=  519 RMS= 0.86523E-03 Markov E=    -406.4384933     t=   265201.8
Qu      67734 E=     -399.0725037623 steps=  541 RMS= 0.96182E-03 Markov E=    -406.4384933     t=   265203.5
Qu      67735 E=     -394.6357958642 steps=  731 RMS= 0.77580E-03 Markov E=    -406.4384933     t=   265206.1
Qu      67736 E=     -398.6939743591 steps=  791 RMS= 0.66052E-03 Markov E=    -406.4384933     t=   265208.9
Qu      67737 E=     -391.0067280410 steps=  497 RMS= 0.97754E-03 Markov E=    -406.4384933     t=   265210.4
Qu      67738 E=     -402.7181715417 steps=  366 RMS= 0.94342E-03 Markov E=    -406.4384933     t=   265211.4
Qu      67739 E=     -406.5178921299 steps=  401 RMS= 0.97099E-03 Markov E=    -406.4384933     t=   265212.5
Qu      67740 E=     -389.5184480918 steps=  683 RMS= 0.73139E-03 Markov E=    -406.5178921     t=   265214.8
Qu      67741 E=     -388.8699829022 steps=  855 RMS= 0.92789E-03 Markov E=    -406.5178921     t=   265217.8
Qu      67742 E=     -403.1586885147 steps=  559 RMS= 0.92350E-03 Markov E=    -406.5178921     t=   265219.6
Qu      67743 E=     -398.6939007396 steps=  749 RMS= 0.96896E-03 Markov E=    -403.1586885     t=   265222.3
Qu      67744 E=     -403.1585883427 steps=  478 RMS= 0.99895E-03 Markov E=    -403.1586885     t=   265223.7
Qu      67745 E=     -396.0664686780 steps=  683 RMS= 0.91926E-03 Markov E=    -403.1585883     t=   265226.1
Qu      67746 E=     -403.1586020942 steps=  353 RMS= 0.96320E-03 Markov E=    -403.1585883     t=   265227.0
Qu      67747 E=     -406.5178860732 steps=  758 RMS= 0.84030E-03 Markov E=    -403.1586021     t=   265229.7
Qu      67748 E=     -406.5178886866 steps=  424 RMS= 0.82149E-03 Markov E=    -406.5178861     t=   265230.9
Qu      67749 E=     -403.1586017682 steps=  424 RMS= 0.93933E-03 Markov E=    -406.5178887     t=   265232.1
Qu      67750 E=     -397.0844869950 steps=  378 RMS= 0.85694E-03 Markov E=    -406.5178887     t=   265233.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      67751 E=     -402.9463800340 steps=  677 RMS= 0.83260E-03 Markov E=    -406.5178887     t=   265235.4
Qu      67752 E=     -387.3916628409 steps=  597 RMS= 0.99871E-03 Markov E=    -406.5178887     t=   265237.4
Qu      67753 E=     -397.1865593176 steps=  432 RMS= 0.89722E-03 Markov E=    -406.5178887     t=   265238.7
Qu      67754 E=     -406.5178621019 steps=  312 RMS= 0.93225E-03 Markov E=    -406.5178887     t=   265239.5
Qu      67755 E=     -395.6216468381 steps=  596 RMS= 0.95060E-03 Markov E=    -406.5178621     t=   265241.4
Qu      67756 E=     -392.0447911552 steps=  474 RMS= 0.97718E-03 Markov E=    -406.5178621     t=   265242.8
Qu      67757 E=     -402.9461362231 steps=  457 RMS= 0.96528E-03 Markov E=    -406.5178621     t=   265244.2
Qu      67758 E=     -397.1865802943 steps=  373 RMS= 0.82895E-03 Markov E=    -406.5178621     t=   265245.2
Qu      67759 E=     -397.1865630379 steps=  371 RMS= 0.93944E-03 Markov E=    -406.5178621     t=   265246.2
Qu      67760 E=     -403.1585761002 steps=  367 RMS= 0.90255E-03 Markov E=    -406.5178621     t=   265247.2
Qu      67761 E=     -402.9461344149 steps=  468 RMS= 0.76512E-03 Markov E=    -406.5178621     t=   265248.6
Qu      67762 E=     -398.9014455435 steps=  428 RMS= 0.69221E-03 Markov E=    -406.5178621     t=   265249.8
Qu      67763 E=     -393.8190453765 steps=  536 RMS= 0.79599E-03 Markov E=    -406.5178621     t=   265251.5
Qu      67764 E=     -406.5177994319 steps=  283 RMS= 0.99720E-03 Markov E=    -406.5178621     t=   265252.2
Qu      67765 E=     2930.1293743452 steps=  625 RMS= 0.99451E-03 Markov E=    -406.5177994     t=   265254.2
Qu      67766 E=     -394.8950440484 steps=  454 RMS= 0.92654E-03 Markov E=    -406.5177994     t=   265255.5
Qu      67767 E=     -395.6216232056 steps=  404 RMS= 0.91416E-03 Markov E=    -406.5177994     t=   265256.6
Qu      67768 E=     -406.5178940391 steps=  411 RMS= 0.91626E-03 Markov E=    -406.5177994     t=   265257.8
Qu      67769 E=     -402.9461398230 steps=  484 RMS= 0.67954E-03 Markov E=    -406.5178940     t=   265259.2
Qu      67770 E=     -393.0332471456 steps=  474 RMS= 0.92116E-03 Markov E=    -406.5178940     t=   265260.7
Qu      67771 E=     -397.2132024295 steps=  628 RMS= 0.62773E-03 Markov E=    -406.5178940     t=   265262.8
Qu      67772 E=     -398.1361398710 steps=  640 RMS= 0.76329E-03 Markov E=    -406.5178940     t=   265265.0
Qu      67773 E=     -402.9461344709 steps=  504 RMS= 0.79543E-03 Markov E=    -406.5178940     t=   265266.5
Qu      67774 E=     -402.9471240296 steps=  703 RMS= 0.85581E-03 Markov E=    -402.9461345     t=   265268.9
Qu      67775 E=     -402.9511718104 steps=  777 RMS= 0.93130E-03 Markov E=    -402.9471240     t=   265271.7
Qu      67776 E=     -406.5178965250 steps=  451 RMS= 0.98138E-03 Markov E=    -402.9511718     t=   265273.0
Qu      67777 E=     -401.2385532527 steps=  442 RMS= 0.95788E-03 Markov E=    -406.5178965     t=   265274.3
Qu      67778 E=     -403.1586155306 steps=  338 RMS= 0.79129E-03 Markov E=    -406.5178965     t=   265275.2
Qu      67779 E=     -395.4397223817 steps=  542 RMS= 0.81749E-03 Markov E=    -406.5178965     t=   265277.0
Qu      67780 E=     -406.5178610968 steps=  387 RMS= 0.93138E-03 Markov E=    -406.5178965     t=   265278.0
Qu      67781 E=     -395.6216435250 steps=  553 RMS= 0.86344E-03 Markov E=    -406.5178611     t=   265279.8
Qu      67782 E=     -402.9647124110 steps=  640 RMS= 0.77230E-03 Markov E=    -406.5178611     t=   265282.0
Qu      67783 E=     -390.1420706675 steps=  617 RMS= 0.96683E-03 Markov E=    -406.5178611     t=   265284.0
Qu      67784 E=     -402.9461231361 steps=  406 RMS= 0.77033E-03 Markov E=    -406.5178611     t=   265285.2
Qu      67785 E=     -402.9461418700 steps=  537 RMS= 0.95009E-03 Markov E=    -406.5178611     t=   265286.9
Qu      67786 E=     -388.8537611863 steps=  460 RMS= 0.94482E-03 Markov E=    -402.9461419     t=   265288.2
Qu      67787 E=     -402.9461411282 steps=  516 RMS= 0.97028E-03 Markov E=    -402.9461419     t=   265289.9
Qu      67788 E=     -402.9461261392 steps=  434 RMS= 0.93639E-03 Markov E=    -402.9461411     t=   265291.1
Qu      67789 E=     -402.9461046167 steps=  495 RMS= 0.76757E-03 Markov E=    -402.9461261     t=   265292.6
Qu      67790 E=     -404.8197386296 steps=  368 RMS= 0.96313E-03 Markov E=    -402.9461046     t=   265293.6
Qu      67791 E=     -393.0381705438 steps=  951 RMS= 0.83335E-03 Markov E=    -404.8197386     t=   265297.1
Qu      67792 E=     -402.7181635956 steps=  362 RMS= 0.91130E-03 Markov E=    -404.8197386     t=   265298.1
Qu      67793 E=     -406.4384913205 steps=  773 RMS= 0.97771E-03 Markov E=    -402.7181636     t=   265300.9
Qu      67794 E=     -406.4384294182 steps=  306 RMS= 0.80861E-03 Markov E=    -406.4384913     t=   265301.7
Qu      67795 E=     -406.4384781025 steps=  433 RMS= 0.77062E-03 Markov E=    -406.4384294     t=   265302.9
Qu      67796 E=     -393.3744342841 steps=  756 RMS= 0.89571E-03 Markov E=    -406.4384781     t=   265305.6
Qu      67797 E=     -403.1245551557 steps=  776 RMS= 0.91353E-03 Markov E=    -406.4384781     t=   265308.3
Qu      67798 E=     -403.1585939545 steps=  325 RMS= 0.74045E-03 Markov E=    -406.4384781     t=   265309.1
Qu      67799 E=     -402.9461377304 steps=  480 RMS= 0.86031E-03 Markov E=    -406.4384781     t=   265310.6
Qu      67800 E=     -384.8991019230 steps=  863 RMS= 0.92921E-03 Markov E=    -406.4384781     t=   265313.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      67801 E=     -406.4384881794 steps=  389 RMS= 0.71970E-03 Markov E=    -406.4384781     t=   265314.9
Qu      67802 E=     -402.9461364838 steps=  461 RMS= 0.92041E-03 Markov E=    -406.4384882     t=   265316.2
Qu      67803 E=     -397.7502385705 steps=  372 RMS= 0.97901E-03 Markov E=    -406.4384882     t=   265317.3
Qu      67804 E=     -406.5178988814 steps=  641 RMS= 0.98120E-03 Markov E=    -406.4384882     t=   265319.5
Qu      67805 E=     -406.1113041033 steps=  579 RMS= 0.81691E-03 Markov E=    -406.5178989     t=   265321.3
Qu      67806 E=     -397.1075139071 steps=  407 RMS= 0.86335E-03 Markov E=    -406.5178989     t=   265322.5
Qu      67807 E=     -406.5178974595 steps=  446 RMS= 0.75443E-03 Markov E=    -406.5178989     t=   265323.8
Qu      67808 E=     -406.5178699691 steps=  714 RMS= 0.99635E-03 Markov E=    -406.5178975     t=   265326.3
Qu      67809 E=     -406.5178903816 steps=  419 RMS= 0.93138E-03 Markov E=    -406.5178700     t=   265327.5
Qu      67810 E=     -406.5178865491 steps=  598 RMS= 0.92496E-03 Markov E=    -406.5178904     t=   265329.5
Qu      67811 E=     -394.1226044890 steps=  698 RMS= 0.75463E-03 Markov E=    -406.5178865     t=   265331.9
Qu      67812 E=     -406.5179070215 steps=  518 RMS= 0.92539E-03 Markov E=    -406.5178865     t=   265333.5
Qu      67813 E=     -386.0855653316 steps=  474 RMS= 0.69958E-03 Markov E=    -406.5179070     t=   265335.0
Qu      67814 E=     -396.0664498176 steps=  408 RMS= 0.98546E-03 Markov E=    -406.5179070     t=   265336.1
Qu      67815 E=     -406.5178793515 steps=  282 RMS= 0.95749E-03 Markov E=    -406.5179070     t=   265336.8
Qu      67816 E=     -406.5178895098 steps=  352 RMS= 0.92526E-03 Markov E=    -406.5178794     t=   265337.7
Qu      67817 E=     -393.0332683589 steps=  432 RMS= 0.78113E-03 Markov E=    -406.5178895     t=   265339.0
Qu      67818 E=     -406.5179003294 steps=  428 RMS= 0.98456E-03 Markov E=    -406.5178895     t=   265340.2
Qu      67819 E=     -398.8348251026 steps=  661 RMS= 0.96618E-03 Markov E=    -406.5179003     t=   265342.5
Qu      67820 E=     -395.1915755110 steps=  679 RMS= 0.76717E-03 Markov E=    -406.5179003     t=   265344.8
Qu      67821 E=     -394.4800717800 steps=  691 RMS= 0.80130E-03 Markov E=    -406.5179003     t=   265347.2
Qu      67822 E=     -386.8887345518 steps=  697 RMS= 0.84014E-03 Markov E=    -406.5179003     t=   265349.6
Qu      67823 E=     -406.5178891705 steps=  363 RMS= 0.88652E-03 Markov E=    -406.5179003     t=   265350.6
Qu      67824 E=     -406.1112710011 steps=  410 RMS= 0.96096E-03 Markov E=    -406.5178892     t=   265351.7
Qu      67825 E=     -399.2112394099 steps=  466 RMS= 0.82169E-03 Markov E=    -406.1112710     t=   265353.1
Qu      67826 E=     -402.9461326222 steps=  528 RMS= 0.90838E-03 Markov E=    -406.1112710     t=   265354.8
Qu      67827 E=     -402.9461363381 steps=  543 RMS= 0.94828E-03 Markov E=    -406.1112710     t=   265356.5
Qu      67828 E=     -393.9761084105 steps=  720 RMS= 0.94924E-03 Markov E=    -402.9461363     t=   265359.0
Qu      67829 E=     -406.4384823434 steps=  430 RMS= 0.67151E-03 Markov E=    -402.9461363     t=   265360.2
Qu      67830 E=     -406.4385184237 steps=  489 RMS= 0.89105E-03 Markov E=    -406.4384823     t=   265361.7
Qu      67831 E=     -404.8197701301 steps=  397 RMS= 0.94764E-03 Markov E=    -406.4385184     t=   265362.8
Qu      67832 E=     -402.9461371328 steps=  512 RMS= 0.75420E-03 Markov E=    -406.4385184     t=   265364.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67833  did not converge
Qu      67833 E=   557876.5202396784 steps= 6390 RMS= 0.66117E-02 Markov E=    -406.4385184     t=   265393.9
Qu      67834 E=     -406.4381200119 steps=  806 RMS= 0.86050E-03 Markov E=    -406.4385184     t=   265396.8
Qu      67835 E=     -399.7800156886 steps=  586 RMS= 0.99581E-03 Markov E=    -406.4381200     t=   265398.8
Qu      67836 E=     -402.7181614049 steps=  430 RMS= 0.95347E-03 Markov E=    -406.4381200     t=   265400.0
Qu      67837 E=   147609.8072820793 steps= 3761 RMS= 0.68339E-03 Markov E=    -406.4381200     t=   265416.5
Qu      67838 E=     -406.4384859164 steps=  372 RMS= 0.98776E-03 Markov E=    -406.4381200     t=   265417.5
Qu      67839 E=     -396.6208234633 steps=  390 RMS= 0.97790E-03 Markov E=    -406.4384859     t=   265418.6
Qu      67840 E=     -401.0002144391 steps=  457 RMS= 0.99398E-03 Markov E=    -406.4384859     t=   265419.9
Qu      67841 E=     -402.9461320139 steps=  502 RMS= 0.97731E-03 Markov E=    -406.4384859     t=   265421.5
Qu      67842 E=     -397.6506465265 steps=  510 RMS= 0.90130E-03 Markov E=    -406.4384859     t=   265423.1
Qu      67843 E=     -406.3746002205 steps=  650 RMS= 0.99480E-03 Markov E=    -406.4384859     t=   265425.3
Qu      67844 E=     -402.9472633819 steps=  762 RMS= 0.84738E-03 Markov E=    -406.3746002     t=   265427.9
Qu      67845 E=     -400.6305417369 steps=  428 RMS= 0.96362E-03 Markov E=    -402.9472634     t=   265429.2
Qu      67846 E=     -399.0724825115 steps=  579 RMS= 0.96043E-03 Markov E=    -402.9472634     t=   265431.0
Qu      67847 E=     -399.0725052062 steps=  434 RMS= 0.82724E-03 Markov E=    -399.0724825     t=   265432.3
Qu      67848 E=     -401.0001882177 steps=  431 RMS= 0.95633E-03 Markov E=    -399.0725052     t=   265433.5
Qu      67849 E=     -397.8603002502 steps=  690 RMS= 0.96555E-03 Markov E=    -401.0001882     t=   265435.9
Qu      67850 E=     -401.0001342085 steps=  317 RMS= 0.99554E-03 Markov E=    -401.0001882     t=   265436.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      67851 E=     -393.0039766055 steps= 1060 RMS= 0.58525E-03 Markov E=    -401.0001342     t=   265440.7
Qu      67852 E=     -401.0002046015 steps=  429 RMS= 0.98911E-03 Markov E=    -401.0001342     t=   265442.0
Qu      67853 E=     -397.8603217991 steps=  739 RMS= 0.76829E-03 Markov E=    -401.0002046     t=   265444.6
Qu      67854 E=     -395.7772035279 steps=  746 RMS= 0.88642E-03 Markov E=    -401.0002046     t=   265447.2
Qu      67855 E=     -403.1586082574 steps=  679 RMS= 0.88352E-03 Markov E=    -401.0002046     t=   265449.6
Qu      67856 E=     -399.2494929551 steps=  418 RMS= 0.99131E-03 Markov E=    -403.1586083     t=   265450.7
Qu      67857 E=     -406.5179002403 steps=  729 RMS= 0.74375E-03 Markov E=    -403.1586083     t=   265453.3
Qu      67858 E=   147675.4258259959 steps= 3250 RMS= 0.97824E-03 Markov E=    -406.5179002     t=   265467.7
Qu      67859 E=     -402.9461379037 steps=  450 RMS= 0.87562E-03 Markov E=    -406.5179002     t=   265469.0
Qu      67860 E=     -387.3386871797 steps=  456 RMS= 0.80361E-03 Markov E=    -406.5179002     t=   265470.3
Qu      67861 E=     -386.6501465299 steps=  515 RMS= 0.91387E-03 Markov E=    -406.5179002     t=   265471.9
Qu      67862 E=     -402.9460537542 steps=  427 RMS= 0.99491E-03 Markov E=    -406.5179002     t=   265473.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67863  did not converge
Qu      67863 E=   557874.0416943483 steps= 4718 RMS= 0.47016E-02 Markov E=    -406.5179002     t=   265494.5
Qu      67864 E=     -406.5178592160 steps=  369 RMS= 0.88543E-03 Markov E=    -406.5179002     t=   265495.5
Qu      67865 E=     -391.9508126512 steps=  780 RMS= 0.82368E-03 Markov E=    -406.5178592     t=   265498.2
Qu      67866 E=     -395.6218518815 steps=  650 RMS= 0.99373E-03 Markov E=    -406.5178592     t=   265500.4
Qu      67867 E=     -391.6861004779 steps=  672 RMS= 0.92797E-03 Markov E=    -406.5178592     t=   265502.6
Qu      67868 E=     -402.9460683394 steps=  434 RMS= 0.95320E-03 Markov E=    -406.5178592     t=   265503.9
Qu      67869 E=     -389.0539341778 steps=  752 RMS= 0.97703E-03 Markov E=    -406.5178592     t=   265506.5
Qu      67870 E=     -406.5179275774 steps=  484 RMS= 0.83201E-03 Markov E=    -406.5178592     t=   265507.9
Qu      67871 E=     -406.5178956787 steps=  555 RMS= 0.88692E-03 Markov E=    -406.5179276     t=   265509.7
Qu      67872 E=     -382.4819071416 steps=  465 RMS= 0.69360E-03 Markov E=    -406.5178957     t=   265511.1
Qu      67873 E=     -406.4384896552 steps=  814 RMS= 0.66279E-03 Markov E=    -406.5178957     t=   265514.0
Qu      67874 E=     -393.4392094816 steps=  380 RMS= 0.98524E-03 Markov E=    -406.4384897     t=   265515.0
Qu      67875 E=     -393.1228648057 steps=  592 RMS= 0.96445E-03 Markov E=    -406.4384897     t=   265517.0
Qu      67876 E=     -395.8219039894 steps=  462 RMS= 0.94708E-03 Markov E=    -406.4384897     t=   265518.4
Qu      67877 E=     -401.4607900298 steps=  532 RMS= 0.89168E-03 Markov E=    -406.4384897     t=   265520.0
Qu      67878 E=     -395.4379247373 steps=  452 RMS= 0.77166E-03 Markov E=    -406.4384897     t=   265521.4
Qu      67879 E=     -378.9907858202 steps=  612 RMS= 0.69149E-03 Markov E=    -406.4384897     t=   265523.3
Qu      67880 E=     -402.9461279430 steps=  463 RMS= 0.78472E-03 Markov E=    -406.4384897     t=   265524.7
Qu      67881 E=     -396.4387276523 steps=  478 RMS= 0.80539E-03 Markov E=    -406.4384897     t=   265526.1
Qu      67882 E=     -403.9471435445 steps=  730 RMS= 0.97924E-03 Markov E=    -406.4384897     t=   265528.7
Qu      67883 E=   147605.0692060510 steps= 3928 RMS= 0.99081E-03 Markov E=    -406.4384897     t=   265546.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67884  did not converge
Qu      67884 E=   557867.7181096231 steps= 7047 RMS= 0.10493E-02 Markov E=    -406.4384897     t=   265579.0
Qu      67885 E=     -395.8219143158 steps=  461 RMS= 0.96716E-03 Markov E=    -406.4384897     t=   265580.3
Qu      67886 E=     -402.9461279756 steps=  595 RMS= 0.97022E-03 Markov E=    -406.4384897     t=   265582.3
Qu      67887 E=     -402.9461302924 steps=  534 RMS= 0.88650E-03 Markov E=    -406.4384897     t=   265584.0
Qu      67888 E=     -403.1586267963 steps=  436 RMS= 0.78484E-03 Markov E=    -406.4384897     t=   265585.3
Qu      67889 E=     -404.8197805302 steps=  417 RMS= 0.71447E-03 Markov E=    -406.4384897     t=   265586.5
Qu      67890 E=     -405.8286251414 steps=  959 RMS= 0.92275E-03 Markov E=    -406.4384897     t=   265590.0
Qu      67891 E=     -406.4384262914 steps=  647 RMS= 0.92412E-03 Markov E=    -405.8286251     t=   265592.2
Qu      67892 E=     -383.3358783538 steps=  985 RMS= 0.91996E-03 Markov E=    -406.4384263     t=   265595.8
Qu      67893 E=     -406.4384732166 steps=  371 RMS= 0.96576E-03 Markov E=    -406.4384263     t=   265596.8
Qu      67894 E=     -406.4384161560 steps=  288 RMS= 0.79883E-03 Markov E=    -406.4384732     t=   265597.5
Qu      67895 E=     -406.4384871315 steps=  477 RMS= 0.66742E-03 Markov E=    -406.4384162     t=   265599.0
Qu      67896 E=     -385.0227202068 steps=  531 RMS= 0.84490E-03 Markov E=    -406.4384871     t=   265600.6
Qu      67897 E=     -397.0845098742 steps=  388 RMS= 0.95938E-03 Markov E=    -406.4384871     t=   265601.7
Qu      67898 E=     -402.9461480829 steps=  479 RMS= 0.88584E-03 Markov E=    -406.4384871     t=   265603.1
Qu      67899 E=     -391.2644456147 steps=  803 RMS= 0.98659E-03 Markov E=    -406.4384871     t=   265606.0
Qu      67900 E=     -402.9461334734 steps=  578 RMS= 0.93484E-03 Markov E=    -406.4384871     t=   265607.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      67901 E=     -404.8197656584 steps=  383 RMS= 0.66639E-03 Markov E=    -406.4384871     t=   265609.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67902  did not converge
Qu      67902 E=   407366.5942986117 steps= 8862 RMS= 0.59482E-02 Markov E=    -406.4384871     t=   265650.2
Qu      67903 E=     -406.4384939059 steps=  448 RMS= 0.92427E-03 Markov E=    -406.4384871     t=   265651.4
Qu      67904 E=     -384.0650988331 steps=  812 RMS= 0.92345E-03 Markov E=    -406.4384939     t=   265654.3
Qu      67905 E=     -402.9461438751 steps=  489 RMS= 0.79295E-03 Markov E=    -406.4384939     t=   265655.8
Qu      67906 E=     -387.7251256974 steps=  768 RMS= 0.95958E-03 Markov E=    -406.4384939     t=   265658.5
Qu      67907 E=     -406.4384729266 steps=  283 RMS= 0.99444E-03 Markov E=    -406.4384939     t=   265659.2
Qu      67908 E=     -388.8896800347 steps=  554 RMS= 0.98041E-03 Markov E=    -406.4384729     t=   265661.0
Qu      67909 E=     -406.4384563217 steps=  279 RMS= 0.92958E-03 Markov E=    -406.4384729     t=   265661.6
Qu      67910 E=     -393.5387772771 steps=  433 RMS= 0.74388E-03 Markov E=    -406.4384563     t=   265662.9
Qu      67911 E=     -402.9461418178 steps=  609 RMS= 0.93261E-03 Markov E=    -406.4384563     t=   265664.9
Qu      67912 E=     -403.1585867041 steps=  412 RMS= 0.95162E-03 Markov E=    -406.4384563     t=   265666.0
Qu      67913 E=     -402.9461145829 steps=  496 RMS= 0.75488E-03 Markov E=    -406.4384563     t=   265667.6
Qu      67914 E=     -406.4384358200 steps=  238 RMS= 0.99548E-03 Markov E=    -406.4384563     t=   265668.1
Qu      67915 E=     -396.3935160300 steps=  486 RMS= 0.97636E-03 Markov E=    -406.4384358     t=   265669.5
Qu      67916 E=     -406.4384822938 steps=  385 RMS= 0.96494E-03 Markov E=    -406.4384358     t=   265670.6
Qu      67917 E=     -388.9015051851 steps=  579 RMS= 0.95326E-03 Markov E=    -406.4384823     t=   265672.4
Qu      67918 E=     -392.6686784222 steps=  743 RMS= 0.54183E-03 Markov E=    -406.4384823     t=   265675.0
Qu      67919 E=     -402.2751199926 steps=  526 RMS= 0.98106E-03 Markov E=    -406.4384823     t=   265676.7
Qu      67920 E=     -402.7181609932 steps=  496 RMS= 0.94045E-03 Markov E=    -406.4384823     t=   265678.2
Qu      67921 E=     -406.4384798891 steps=  352 RMS= 0.85975E-03 Markov E=    -406.4384823     t=   265679.1
Qu      67922 E=     -377.2515924360 steps=  577 RMS= 0.83614E-03 Markov E=    -406.4384799     t=   265681.0
Qu      67923 E=     -402.7181436324 steps=  338 RMS= 0.95780E-03 Markov E=    -406.4384799     t=   265681.8
Qu      67924 E=     -407.0635896539 steps=  431 RMS= 0.98466E-03 Markov E=    -406.4384799     t=   265683.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67925  did not converge
Qu      67925 E=     -394.1102995726 steps=  995 RMS=  31792.     Markov E=    -407.0635897     t=   265686.7
Qu      67926 E=     -398.3424348060 steps=  709 RMS= 0.91931E-03 Markov E=    -407.0635897     t=   265689.2
Qu      67927 E=     -407.0635797692 steps=  426 RMS= 0.99803E-03 Markov E=    -407.0635897     t=   265690.4
Qu      67928 E=     -388.7499145647 steps=  665 RMS= 0.97644E-03 Markov E=    -407.0635798     t=   265692.6
Qu      67929 E=     -399.9929129897 steps=  421 RMS= 0.77968E-03 Markov E=    -407.0635798     t=   265693.8
Qu      67930 E=     -403.3338455764 steps=  457 RMS= 0.76108E-03 Markov E=    -407.0635798     t=   265695.1
Qu      67931 E=     -397.3398003217 steps=  408 RMS= 0.97556E-03 Markov E=    -407.0635798     t=   265696.3
Qu      67932 E=     -407.0635739114 steps=  427 RMS= 0.97497E-03 Markov E=    -407.0635798     t=   265697.5
Qu      67933 E=     -388.9350213860 steps=  805 RMS= 0.88023E-03 Markov E=    -407.0635739     t=   265700.4
Qu      67934 E=     -407.0635806298 steps=  367 RMS= 0.97421E-03 Markov E=    -407.0635739     t=   265701.4
Qu      67935 E=     -402.8990429120 steps=  366 RMS= 0.89536E-03 Markov E=    -407.0635806     t=   265702.4
Qu      67936 E=     -406.4384802562 steps=  420 RMS= 0.99410E-03 Markov E=    -407.0635806     t=   265703.5
Qu      67937 E=     -402.9461114255 steps=  460 RMS= 0.90455E-03 Markov E=    -406.4384803     t=   265704.9
Qu      67938 E=     -406.4385004985 steps= 1031 RMS= 0.91693E-03 Markov E=    -406.4384803     t=   265708.6
Qu      67939 E=     -383.4070750069 steps=  708 RMS= 0.87882E-03 Markov E=    -406.4385005     t=   265711.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67940  did not converge
Qu      67940 E=   557878.7104850338 steps= 6205 RMS= 0.40759E-02 Markov E=    -406.4385005     t=   265739.0
Qu      67941 E=     -394.1227315589 steps=  786 RMS= 0.64339E-03 Markov E=    -406.4385005     t=   265741.8
Qu      67942 E=     -406.4384768114 steps=  369 RMS= 0.99356E-03 Markov E=    -406.4385005     t=   265742.8
Qu      67943 E=     -393.4370929588 steps=  424 RMS= 0.94322E-03 Markov E=    -406.4384768     t=   265744.0
Qu      67944 E=     -402.9459938174 steps=  541 RMS= 0.91757E-03 Markov E=    -406.4384768     t=   265745.7
Qu      67945 E=     -406.5178889292 steps=  703 RMS= 0.75639E-03 Markov E=    -406.4384768     t=   265748.1
Qu      67946 E=     -402.9461271156 steps=  445 RMS= 0.89139E-03 Markov E=    -406.5178889     t=   265749.4
Qu      67947 E=     -382.0924347103 steps= 1044 RMS= 0.95933E-03 Markov E=    -406.5178889     t=   265753.2
Qu      67948 E=     -402.9461388391 steps=  461 RMS= 0.84881E-03 Markov E=    -406.5178889     t=   265754.6
Qu      67949 E=     -403.1585954417 steps=  361 RMS= 0.90711E-03 Markov E=    -406.5178889     t=   265755.6
Qu      67950 E=     -397.1865945195 steps=  367 RMS= 0.97216E-03 Markov E=    -406.5178889     t=   265756.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      67951 E=     -394.1227003483 steps=  588 RMS= 0.86182E-03 Markov E=    -406.5178889     t=   265758.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67952  did not converge
Qu      67952 E=   557884.0201302223 steps= 7296 RMS= 0.18199E-01 Markov E=    -406.5178889     t=   265791.5
Qu      67953 E=     -399.0725014329 steps=  435 RMS= 0.98064E-03 Markov E=    -406.5178889     t=   265792.7
Qu      67954 E=     -393.9761816884 steps=  525 RMS= 0.99621E-03 Markov E=    -406.5178889     t=   265794.3
Qu      67955 E=     -388.0229021941 steps=  831 RMS= 0.81408E-03 Markov E=    -406.5178889     t=   265797.1
Qu      67956 E=     -404.8865893568 steps=  393 RMS= 0.98054E-03 Markov E=    -406.5178889     t=   265798.2
Qu      67957 E=     -391.8575895310 steps=  560 RMS= 0.74933E-03 Markov E=    -404.8865894     t=   265800.0
Qu      67958 E=     -393.6674738441 steps=  465 RMS= 0.77471E-03 Markov E=    -404.8865894     t=   265801.3
Qu      67959 E=     -402.9461356733 steps=  712 RMS= 0.74645E-03 Markov E=    -404.8865894     t=   265803.8
Qu      67960 E=     -404.8865475131 steps=  323 RMS= 0.98679E-03 Markov E=    -404.8865894     t=   265804.6
Qu      67961 E=     -397.2800426561 steps=  423 RMS= 0.92528E-03 Markov E=    -404.8865475     t=   265805.8
Qu      67962 E=     -404.8865182139 steps=  322 RMS= 0.89999E-03 Markov E=    -404.8865475     t=   265806.6
Qu      67963 E=     -406.5178974983 steps=  420 RMS= 0.99496E-03 Markov E=    -404.8865182     t=   265807.8
Qu      67964 E=     -406.5178882563 steps=  386 RMS= 0.76331E-03 Markov E=    -406.5178975     t=   265808.8
Qu      67965 E=     -406.5179014580 steps=  473 RMS= 0.93059E-03 Markov E=    -406.5178883     t=   265810.2
Qu      67966 E=     -406.1112505282 steps=  355 RMS= 0.99813E-03 Markov E=    -406.5179015     t=   265811.1
Qu      67967 E=     -402.1763932959 steps=  718 RMS= 0.92218E-03 Markov E=    -406.1112505     t=   265813.6
Qu      67968 E=     -402.1764169754 steps=  310 RMS= 0.98086E-03 Markov E=    -402.1763933     t=   265814.4
Qu      67969 E=     -399.1885809858 steps=  348 RMS= 0.92127E-03 Markov E=    -402.1764170     t=   265815.3
Qu      67970 E=     -401.2076962697 steps=  444 RMS= 0.83234E-03 Markov E=    -402.1764170     t=   265816.6
Qu      67971 E=     -402.1764305796 steps=  369 RMS= 0.90425E-03 Markov E=    -402.1764170     t=   265817.6
Qu      67972 E=     -389.0364075267 steps=  951 RMS= 0.96034E-03 Markov E=    -402.1764306     t=   265820.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   67973  did not converge
Qu      67973 E=   407371.6271975489 steps= 8752 RMS= 0.33632E-02 Markov E=    -402.1764306     t=   265860.5
Qu      67974 E=     -399.6609966486 steps=  470 RMS= 0.83201E-03 Markov E=    -402.1764306     t=   265861.9
Qu      67975 E=     2093.5701399981 steps=  644 RMS= 0.80602E-03 Markov E=    -402.1764306     t=   265864.0
Qu      67976 E=     -402.1764241227 steps=  406 RMS= 0.97948E-03 Markov E=    -402.1764306     t=   265865.1
Qu      67977 E=     -406.1112622718 steps=  463 RMS= 0.88726E-03 Markov E=    -402.1764241     t=   265866.5
Qu      67978 E=     -403.1586097054 steps=  554 RMS= 0.89456E-03 Markov E=    -406.1112623     t=   265868.2
Qu      67979 E=     -406.1112584506 steps=  357 RMS= 0.86458E-03 Markov E=    -406.1112623     t=   265869.2
Qu      67980 E=     -402.9461323606 steps=  473 RMS= 0.88841E-03 Markov E=    -406.1112585     t=   265870.5
Qu      67981 E=     -387.3435658270 steps=  594 RMS= 0.88360E-03 Markov E=    -406.1112585     t=   265872.4
Qu      67982 E=     -391.3195452938 steps=  466 RMS= 0.97990E-03 Markov E=    -406.1112585     t=   265873.8
Qu      67983 E=     -390.3887484197 steps= 1022 RMS= 0.90048E-03 Markov E=    -406.1112585     t=   265877.5
Qu      67984 E=     -387.7426087701 steps=  523 RMS= 0.96060E-03 Markov E=    -406.1112585     t=   265879.1
Qu      67985 E=     -400.0587375248 steps=  616 RMS= 0.82494E-03 Markov E=    -406.1112585     t=   265881.1
Qu      67986 E=     -391.0793480097 steps=  810 RMS= 0.58652E-03 Markov E=    -406.1112585     t=   265883.9
Qu      67987 E=     -395.6216369651 steps=  534 RMS= 0.81879E-03 Markov E=    -406.1112585     t=   265885.6
Qu      67988 E=     -406.1112556076 steps=  341 RMS= 0.97552E-03 Markov E=    -406.1112585     t=   265886.4
Qu      67989 E=     -396.8306335380 steps=  606 RMS= 0.98557E-03 Markov E=    -406.1112556     t=   265888.4
Qu      67990 E=     -384.8272822886 steps=  770 RMS= 0.90090E-03 Markov E=    -406.1112556     t=   265891.1
Qu      67991 E=     -406.1112656908 steps=  351 RMS= 0.75136E-03 Markov E=    -406.1112556     t=   265892.0
Qu      67992 E=     -390.8557356878 steps=  735 RMS= 0.86683E-03 Markov E=    -406.1112657     t=   265894.4
Qu      67993 E=     -406.1112598193 steps=  450 RMS= 0.95356E-03 Markov E=    -406.1112657     t=   265895.7
Qu      67994 E=     -406.1112153340 steps=  375 RMS= 0.99230E-03 Markov E=    -406.1112598     t=   265896.7
Qu      67995 E=     -404.8282784330 steps=  422 RMS= 0.90327E-03 Markov E=    -406.1112153     t=   265897.9
WARNING - Quench   67996  did not converge
Qu      67996 E=   919915.3431968919 steps=10000 RMS=  3.8843     Markov E=    -406.1112153     t=   265942.4
Qu      67997 E=     -402.9461366966 steps=  446 RMS= 0.90370E-03 Markov E=    -406.1112153     t=   265943.7
Qu      67998 E=     -406.5175395750 steps=  717 RMS= 0.77603E-03 Markov E=    -406.1112153     t=   265946.1
Qu      67999 E=     -406.5178789466 steps=  610 RMS= 0.98311E-03 Markov E=    -406.5175396     t=   265948.1
Qu      68000 E=     -402.9474963950 steps=  739 RMS= 0.76015E-03 Markov E=    -406.5178789     t=   265950.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      68001 E=     -403.1585997785 steps=  366 RMS= 0.90805E-03 Markov E=    -406.5178789     t=   265951.7
Qu      68002 E=     -397.4127418887 steps=  491 RMS= 0.98206E-03 Markov E=    -406.5178789     t=   265953.1
Qu      68003 E=     -396.4888491364 steps=  716 RMS= 0.78772E-03 Markov E=    -406.5178789     t=   265955.6
Qu      68004 E=     -403.1586106820 steps=  466 RMS= 0.97047E-03 Markov E=    -406.5178789     t=   265957.0
Qu      68005 E=     -372.8789346385 steps=  723 RMS= 0.97970E-03 Markov E=    -406.5178789     t=   265959.5
Qu      68006 E=     -402.9460939408 steps=  481 RMS= 0.96146E-03 Markov E=    -406.5178789     t=   265960.9
Qu      68007 E=     -381.7280387411 steps=  725 RMS= 0.71963E-03 Markov E=    -406.5178789     t=   265963.4
Qu      68008 E=     -396.5243630630 steps=  509 RMS= 0.75470E-03 Markov E=    -406.5178789     t=   265964.9
Qu      68009 E=     -403.1585949542 steps=  382 RMS= 0.80306E-03 Markov E=    -406.5178789     t=   265965.9
Qu      68010 E=     -392.8434534589 steps=  477 RMS= 0.96608E-03 Markov E=    -406.5178789     t=   265967.4
Qu      68011 E=     -406.5178695442 steps=  389 RMS= 0.98511E-03 Markov E=    -406.5178789     t=   265968.4
Qu      68012 E=     -406.5178740997 steps=  315 RMS= 0.88160E-03 Markov E=    -406.5178695     t=   265969.2
Qu      68013 E=     -402.9461351526 steps=  535 RMS= 0.97674E-03 Markov E=    -406.5178741     t=   265970.9
Qu      68014 E=     -395.6437121878 steps=  512 RMS= 0.83399E-03 Markov E=    -406.5178741     t=   265972.4
Qu      68015 E=     -393.8706146157 steps=  723 RMS= 0.98103E-03 Markov E=    -406.5178741     t=   265974.9
Qu      68016 E=     -392.4897820868 steps=  839 RMS= 0.77946E-03 Markov E=    -406.5178741     t=   265977.9
Qu      68017 E=     -394.4800623624 steps=  606 RMS= 0.93693E-03 Markov E=    -406.5178741     t=   265979.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68018  did not converge
Qu      68018 E=   407370.5548668404 steps= 6803 RMS= 0.23655E-02 Markov E=    -406.5178741     t=   266010.6
Qu      68019 E=     -406.5178802328 steps=  347 RMS= 0.91076E-03 Markov E=    -406.5178741     t=   266011.5
Qu      68020 E=     -394.0900884076 steps=  816 RMS= 0.73762E-03 Markov E=    -406.5178802     t=   266014.4
Qu      68021 E=     -403.1585867718 steps=  383 RMS= 0.94729E-03 Markov E=    -406.5178802     t=   266015.5
Qu      68022 E=     -381.1211576035 steps=  745 RMS= 0.83657E-03 Markov E=    -406.5178802     t=   266018.0
Qu      68023 E=     -406.5178861357 steps=  643 RMS= 0.85307E-03 Markov E=    -406.5178802     t=   266020.2
Qu      68024 E=     -406.5178992235 steps=  450 RMS= 0.95030E-03 Markov E=    -406.5178861     t=   266021.5
Qu      68025 E=     -406.3528081837 steps=  763 RMS= 0.92156E-03 Markov E=    -406.5178992     t=   266024.1
Qu      68026 E=     -385.9176268929 steps=  868 RMS= 0.92417E-03 Markov E=    -406.3528082     t=   266027.2
Qu      68027 E=     -395.5801853737 steps=  615 RMS= 0.99011E-03 Markov E=    -406.3528082     t=   266029.2
Qu      68028 E=     -393.2987501069 steps=  913 RMS= 0.90985E-03 Markov E=    -406.3528082     t=   266032.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68029  did not converge
Qu      68029 E=   557868.4052786453 steps= 9733 RMS= 0.57925E-02 Markov E=    -406.3528082     t=   266076.5
Qu      68030 E=     -403.1586011696 steps=  453 RMS= 0.88253E-03 Markov E=    -406.3528082     t=   266077.8
Qu      68031 E=     -406.5178942165 steps=  562 RMS= 0.68763E-03 Markov E=    -406.3528082     t=   266079.6
Qu      68032 E=     -402.9460692791 steps=  604 RMS= 0.86491E-03 Markov E=    -406.5178942     t=   266081.6
Qu      68033 E=     -402.9461409921 steps=  465 RMS= 0.82184E-03 Markov E=    -406.5178942     t=   266083.0
Qu      68034 E=     -392.4955124959 steps=  436 RMS= 0.99776E-03 Markov E=    -406.5178942     t=   266084.2
Qu      68035 E=     -406.5178666638 steps=  419 RMS= 0.90222E-03 Markov E=    -406.5178942     t=   266085.4
Qu      68036 E=     -402.9461279771 steps=  490 RMS= 0.95140E-03 Markov E=    -406.5178667     t=   266086.9
Qu      68037 E=     -406.5179023191 steps=  475 RMS= 0.86139E-03 Markov E=    -406.5178667     t=   266088.3
Qu      68038 E=     -398.1361638101 steps=  593 RMS= 0.96182E-03 Markov E=    -406.5179023     t=   266090.1
Qu      68039 E=     -402.9499122136 steps=  586 RMS= 0.97249E-03 Markov E=    -406.5179023     t=   266092.0
Qu      68040 E=     -397.1865544776 steps=  460 RMS= 0.80696E-03 Markov E=    -406.5179023     t=   266093.4
WARNING - Quench   68041  did not converge
Qu      68041 E=  1644860.5001357180 steps=10000 RMS= 0.21143     Markov E=    -406.5179023     t=   266138.1
Qu      68042 E=     -406.5179017679 steps=  396 RMS= 0.75059E-03 Markov E=    -406.5179023     t=   266139.2
Qu      68043 E=     -403.1281918789 steps=  414 RMS= 0.91675E-03 Markov E=    -406.5179018     t=   266140.3
Qu      68044 E=     -402.9460617660 steps=  463 RMS= 0.92123E-03 Markov E=    -406.5179018     t=   266141.7
Qu      68045 E=     -402.9461122347 steps=  382 RMS= 0.90105E-03 Markov E=    -406.5179018     t=   266142.7
Qu      68046 E=     -406.5178857181 steps=  952 RMS= 0.78677E-03 Markov E=    -406.5179018     t=   266146.1
Qu      68047 E=     -403.1586151096 steps=  473 RMS= 0.99564E-03 Markov E=    -406.5178857     t=   266147.5
Qu      68048 E=     -403.1586034118 steps=  439 RMS= 0.94489E-03 Markov E=    -406.5178857     t=   266148.8
Qu      68049 E=     -403.1585890621 steps=  407 RMS= 0.86443E-03 Markov E=    -406.5178857     t=   266149.9
Qu      68050 E=     -388.0076281179 steps=  667 RMS= 0.96248E-03 Markov E=    -406.5178857     t=   266152.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      68051 E=     -402.9461436704 steps=  489 RMS= 0.75128E-03 Markov E=    -406.5178857     t=   266153.6
Qu      68052 E=     -402.9461296368 steps=  508 RMS= 0.95636E-03 Markov E=    -402.9461437     t=   266155.2
Qu      68053 E=     -384.9567916019 steps=  645 RMS= 0.91465E-03 Markov E=    -402.9461296     t=   266157.3
Qu      68054 E=     -402.9460880558 steps=  332 RMS= 0.92684E-03 Markov E=    -402.9461296     t=   266158.2
Qu      68055 E=     -391.9324153048 steps=  704 RMS= 0.97953E-03 Markov E=    -402.9460881     t=   266160.5
Qu      68056 E=     -402.9461450728 steps=  520 RMS= 0.66085E-03 Markov E=    -402.9460881     t=   266162.2
Qu      68057 E=     -402.9461216799 steps=  453 RMS= 0.98290E-03 Markov E=    -402.9461451     t=   266163.5
Qu      68058 E=     -402.9461297818 steps=  681 RMS= 0.89206E-03 Markov E=    -402.9461217     t=   266165.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68059  did not converge
Qu      68059 E=   557882.9793234599 steps= 6065 RMS= 0.38123E-02 Markov E=    -402.9461298     t=   266193.3
Qu      68060 E=     -406.5178673153 steps=  351 RMS= 0.95570E-03 Markov E=    -402.9461298     t=   266194.2
Qu      68061 E=     -402.8255155696 steps=  453 RMS= 0.87442E-03 Markov E=    -406.5178673     t=   266195.5
Qu      68062 E=     -406.5179022139 steps=  428 RMS= 0.94625E-03 Markov E=    -406.5178673     t=   266196.7
Qu      68063 E=     -406.5178708530 steps=  414 RMS= 0.89816E-03 Markov E=    -406.5179022     t=   266197.9
Qu      68064 E=     -401.9070035820 steps=  474 RMS= 0.91648E-03 Markov E=    -406.5178709     t=   266199.3
Qu      68065 E=     -388.7485262782 steps= 1069 RMS= 0.97975E-03 Markov E=    -406.5178709     t=   266203.3
Qu      68066 E=     -393.4066598772 steps=  819 RMS= 0.98521E-03 Markov E=    -406.5178709     t=   266206.2
Qu      68067 E=     -402.9461326915 steps=  431 RMS= 0.67031E-03 Markov E=    -406.5178709     t=   266207.4
Qu      68068 E=     -395.1713976549 steps=  447 RMS= 0.91177E-03 Markov E=    -406.5178709     t=   266208.7
Qu      68069 E=     -402.9461339776 steps=  365 RMS= 0.73039E-03 Markov E=    -406.5178709     t=   266209.6
Qu      68070 E=     -402.9461052905 steps=  429 RMS= 0.92969E-03 Markov E=    -406.5178709     t=   266210.9
Qu      68071 E=     -393.0332283495 steps=  497 RMS= 0.87446E-03 Markov E=    -406.5178709     t=   266212.3
Qu      68072 E=     -396.5485382281 steps=  431 RMS= 0.81580E-03 Markov E=    -406.5178709     t=   266213.6
Qu      68073 E=     -406.5179144801 steps=  695 RMS= 0.99773E-03 Markov E=    -406.5178709     t=   266215.9
Qu      68074 E=     -388.6160381330 steps=  724 RMS= 0.86707E-03 Markov E=    -406.5179145     t=   266218.5
Qu      68075 E=     -406.5178454107 steps=  336 RMS= 0.84627E-03 Markov E=    -406.5179145     t=   266219.3
Qu      68076 E=     -379.0076287849 steps=  681 RMS= 0.71049E-03 Markov E=    -406.5178454     t=   266221.6
Qu      68077 E=     -403.1586037340 steps=  464 RMS= 0.87230E-03 Markov E=    -406.5178454     t=   266223.0
Qu      68078 E=     -403.1586139466 steps=  405 RMS= 0.80516E-03 Markov E=    -406.5178454     t=   266224.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68079  did not converge
Qu      68079 E=   563063.1515085528 steps= 5605 RMS= 0.34618E-02 Markov E=    -406.5178454     t=   266249.1
Qu      68080 E=     -396.6208162092 steps=  564 RMS= 0.87468E-03 Markov E=    -406.5178454     t=   266250.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68081  did not converge
Qu      68081 E=   557870.1023544748 steps= 7070 RMS= 0.11133E-01 Markov E=    -406.5178454     t=   266282.8
Qu      68082 E=     -406.5179054241 steps=  759 RMS= 0.82213E-03 Markov E=    -406.5178454     t=   266285.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68083  did not converge
Qu      68083 E=     -406.5983982895 steps=  982 RMS= 0.21323E-01 Markov E=    -406.5179054     t=   266289.1
Qu      68084 E=     -406.5178850348 steps=  714 RMS= 0.79625E-03 Markov E=    -406.5983983     t=   266291.6
Qu      68085 E=     -403.1586507206 steps=  537 RMS= 0.98798E-03 Markov E=    -406.5178850     t=   266293.3
Qu      68086 E=     -399.7800146946 steps=  614 RMS= 0.84238E-03 Markov E=    -406.5178850     t=   266295.3
Qu      68087 E=     -402.9461221921 steps=  363 RMS= 0.87784E-03 Markov E=    -406.5178850     t=   266296.3
Qu      68088 E=     -406.4384905031 steps=  529 RMS= 0.97308E-03 Markov E=    -406.5178850     t=   266297.9
Qu      68089 E=     -386.1203018812 steps=  674 RMS= 0.83852E-03 Markov E=    -406.4384905     t=   266300.2
Qu      68090 E=     -402.9461262617 steps=  584 RMS= 0.77552E-03 Markov E=    -406.4384905     t=   266302.1
Qu      68091 E=     -406.4384652160 steps=  395 RMS= 0.95435E-03 Markov E=    -406.4384905     t=   266303.2
Qu      68092 E=     -393.1634029418 steps=  662 RMS= 0.82614E-03 Markov E=    -406.4384652     t=   266305.4
Qu      68093 E=     -396.5243313923 steps=  665 RMS= 0.92926E-03 Markov E=    -406.4384652     t=   266307.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68094  did not converge
Qu      68094 E=     -399.8895188332 steps=  986 RMS=  1.5745     Markov E=    -406.4384652     t=   266311.3
Qu      68095 E=     -406.4385701759 steps=  576 RMS= 0.95538E-03 Markov E=    -406.4384652     t=   266313.2
Qu      68096 E=     -402.9461032868 steps=  712 RMS= 0.88263E-03 Markov E=    -406.4385702     t=   266315.6
Qu      68097 E=     -402.7181349246 steps=  462 RMS= 0.88615E-03 Markov E=    -406.4385702     t=   266317.0
Qu      68098 E=     -399.2494592408 steps=  463 RMS= 0.99774E-03 Markov E=    -406.4385702     t=   266318.4
Qu      68099 E=     -394.1249205340 steps=  828 RMS= 0.61648E-03 Markov E=    -406.4385702     t=   266321.3
Qu      68100 E=     -402.9567102052 steps=  772 RMS= 0.94715E-03 Markov E=    -406.4385702     t=   266324.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      68101 E=     -406.4384864857 steps=  441 RMS= 0.91679E-03 Markov E=    -406.4385702     t=   266325.3
Qu      68102 E=     -406.4384529265 steps=  347 RMS= 0.81725E-03 Markov E=    -406.4384865     t=   266326.2
Qu      68103 E=     -406.5178938828 steps=  681 RMS= 0.94707E-03 Markov E=    -406.4384529     t=   266328.5
Qu      68104 E=     -388.7779744870 steps=  502 RMS= 0.98608E-03 Markov E=    -406.5178939     t=   266330.0
Qu      68105 E=     -406.5178719074 steps=  391 RMS= 0.80281E-03 Markov E=    -406.5178939     t=   266331.0
Qu      68106 E=     -387.6307316344 steps=  663 RMS= 0.97331E-03 Markov E=    -406.5178719     t=   266333.3
Qu      68107 E=     -389.1663248191 steps=  709 RMS= 0.87019E-03 Markov E=    -406.5178719     t=   266335.7
Qu      68108 E=     -406.5179009311 steps=  434 RMS= 0.95438E-03 Markov E=    -406.5178719     t=   266336.9
Qu      68109 E=     -403.1586833829 steps=  532 RMS= 0.93898E-03 Markov E=    -406.5179009     t=   266338.6
WARNING - Quench   68110  did not converge
Qu      68110 E=  1014865.3807222950 steps=10000 RMS= 0.86274E-01 Markov E=    -406.5179009     t=   266383.8
Qu      68111 E=     -407.3255793870 steps=  947 RMS= 0.75748E-03 Markov E=    -406.5179009     t=   266387.2
Qu      68112 E=     -392.9571184399 steps=  552 RMS= 0.99616E-03 Markov E=    -407.3255794     t=   266389.0
Qu      68113 E=     -402.9461164510 steps=  390 RMS= 0.83781E-03 Markov E=    -407.3255794     t=   266390.0
Qu      68114 E=     -381.1342221022 steps=  662 RMS= 0.77128E-03 Markov E=    -407.3255794     t=   266392.2
Qu      68115 E=     -392.6642163113 steps=  678 RMS= 0.96324E-03 Markov E=    -407.3255794     t=   266394.5
Qu      68116 E=     -391.6036877737 steps=  564 RMS= 0.70338E-03 Markov E=    -407.3255794     t=   266396.3
Qu      68117 E=     -392.0723492393 steps=  567 RMS= 0.96644E-03 Markov E=    -407.3255794     t=   266398.0
Qu      68118 E=     -388.9024391773 steps=  460 RMS= 0.89491E-03 Markov E=    -407.3255794     t=   266399.4
Qu      68119 E=     -398.1360548664 steps=  590 RMS= 0.92185E-03 Markov E=    -407.3255794     t=   266401.3
Qu      68120 E=     -406.5178947731 steps=  375 RMS= 0.97772E-03 Markov E=    -407.3255794     t=   266402.3
Qu      68121 E=     -395.8782928711 steps=  643 RMS= 0.98515E-03 Markov E=    -406.5178948     t=   266404.4
Qu      68122 E=     -406.5178711772 steps=  365 RMS= 0.86840E-03 Markov E=    -406.5178948     t=   266405.3
Qu      68123 E=     -392.3179363052 steps=  470 RMS= 0.83932E-03 Markov E=    -406.5178712     t=   266406.7
Qu      68124 E=     -387.3072177722 steps=  734 RMS= 0.80282E-03 Markov E=    -406.5178712     t=   266409.2
Qu      68125 E=     -389.8155003166 steps=  502 RMS= 0.92265E-03 Markov E=    -406.5178712     t=   266410.7
Qu      68126 E=     -391.2711127956 steps=  981 RMS= 0.97450E-03 Markov E=    -406.5178712     t=   266414.3
Qu      68127 E=     -402.9461301489 steps=  577 RMS= 0.82886E-03 Markov E=    -406.5178712     t=   266416.2
Qu      68128 E=     -397.1865779729 steps=  414 RMS= 0.80324E-03 Markov E=    -406.5178712     t=   266417.3
Qu      68129 E=     -406.5178776609 steps=  319 RMS= 0.97944E-03 Markov E=    -406.5178712     t=   266418.1
Qu      68130 E=     -403.1585666589 steps=  350 RMS= 0.89323E-03 Markov E=    -406.5178777     t=   266419.1
Qu      68131 E=     -401.2983713125 steps=  687 RMS= 0.81920E-03 Markov E=    -406.5178777     t=   266421.4
Qu      68132 E=     -384.8670583845 steps=  901 RMS= 0.93823E-03 Markov E=    -406.5178777     t=   266424.7
Qu      68133 E=     -406.5178855035 steps=  713 RMS= 0.87752E-03 Markov E=    -406.5178777     t=   266427.1
Qu      68134 E=     -403.1585982278 steps=  392 RMS= 0.92806E-03 Markov E=    -406.5178855     t=   266428.2
WARNING - Quench   68135  did not converge
Qu      68135 E=  1644851.4850316910 steps=10000 RMS= 0.80795     Markov E=    -406.5178855     t=   266472.8
Qu      68136 E=     -402.9461395900 steps=  443 RMS= 0.81921E-03 Markov E=    -406.5178855     t=   266474.0
Qu      68137 E=     -402.9461272317 steps=  358 RMS= 0.93594E-03 Markov E=    -402.9461396     t=   266475.0
Qu      68138 E=     -402.9461429798 steps=  454 RMS= 0.83900E-03 Markov E=    -402.9461272     t=   266476.3
Qu      68139 E=     -393.0924355669 steps=  418 RMS= 0.98184E-03 Markov E=    -402.9461430     t=   266477.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68140  did not converge
Qu      68140 E=   407367.1578275120 steps= 5630 RMS= 0.83578E-02 Markov E=    -402.9461430     t=   266502.7
Qu      68141 E=     -406.5178696838 steps=  374 RMS= 0.95192E-03 Markov E=    -402.9461430     t=   266503.7
Qu      68142 E=     -406.5178949555 steps=  353 RMS= 0.81503E-03 Markov E=    -406.5178697     t=   266504.7
Qu      68143 E=     -394.3749479435 steps=  323 RMS= 0.97762E-03 Markov E=    -406.5178950     t=   266505.5
Qu      68144 E=     -404.8865799689 steps=  402 RMS= 0.92014E-03 Markov E=    -406.5178950     t=   266506.6
Qu      68145 E=     -385.7325920425 steps=  888 RMS= 0.68852E-03 Markov E=    -406.5178950     t=   266509.7
Qu      68146 E=     -402.9461230090 steps=  603 RMS= 0.88053E-03 Markov E=    -406.5178950     t=   266511.6
Qu      68147 E=     -406.5178548538 steps=  360 RMS= 0.95222E-03 Markov E=    -406.5178950     t=   266512.6
Qu      68148 E=     -406.5183369100 steps=  585 RMS= 0.98729E-03 Markov E=    -406.5178549     t=   266514.4
Qu      68149 E=     -402.9461370778 steps=  624 RMS= 0.77357E-03 Markov E=    -406.5183369     t=   266516.5
Qu      68150 E=     -383.4070279701 steps=  695 RMS= 0.82293E-03 Markov E=    -406.5183369     t=   266518.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      68151 E=     -406.5179001250 steps=  461 RMS= 0.91763E-03 Markov E=    -406.5183369     t=   266520.1
Qu      68152 E=     -396.5243020295 steps=  703 RMS= 0.81738E-03 Markov E=    -406.5179001     t=   266522.5
Qu      68153 E=     -406.5179012086 steps=  550 RMS= 0.94320E-03 Markov E=    -406.5179001     t=   266524.2
Qu      68154 E=     -402.9460577000 steps=  711 RMS= 0.96192E-03 Markov E=    -406.5179012     t=   266526.7
Qu      68155 E=     -386.7900626139 steps=  646 RMS= 0.96196E-03 Markov E=    -406.5179012     t=   266528.9
Qu      68156 E=     -406.5178841269 steps=  753 RMS= 0.80465E-03 Markov E=    -406.5179012     t=   266531.5
Qu      68157 E=     -402.9461426652 steps=  608 RMS= 0.84448E-03 Markov E=    -406.5178841     t=   266533.5
Qu      68158 E=     -403.1586018775 steps=  421 RMS= 0.83911E-03 Markov E=    -406.5178841     t=   266534.7
Qu      68159 E=     -406.5178839228 steps=  403 RMS= 0.91994E-03 Markov E=    -406.5178841     t=   266535.8
Qu      68160 E=     -402.7181388626 steps=  369 RMS= 0.95517E-03 Markov E=    -406.5178839     t=   266536.8
Qu      68161 E=     -406.5179022651 steps=  439 RMS= 0.77902E-03 Markov E=    -406.5178839     t=   266538.1
Qu      68162 E=     -387.2275372294 steps=  563 RMS= 0.74535E-03 Markov E=    -406.5179023     t=   266539.9
Qu      68163 E=     -404.8492129084 steps=  444 RMS= 0.85253E-03 Markov E=    -406.5179023     t=   266541.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68164  did not converge
Qu      68164 E=   557867.4011788925 steps= 5003 RMS= 0.86036E-02 Markov E=    -406.5179023     t=   266563.8
Qu      68165 E=     -382.7712723295 steps=  490 RMS= 0.93347E-03 Markov E=    -406.5179023     t=   266565.3
Qu      68166 E=     -395.6216372452 steps=  526 RMS= 0.89524E-03 Markov E=    -406.5179023     t=   266566.9
Qu      68167 E=     -397.1865841273 steps=  600 RMS= 0.84696E-03 Markov E=    -406.5179023     t=   266568.9
Qu      68168 E=     -403.1585810661 steps=  408 RMS= 0.99398E-03 Markov E=    -406.5179023     t=   266570.0
Qu      68169 E=     -403.1586033603 steps=  553 RMS= 0.97788E-03 Markov E=    -403.1585811     t=   266571.8
Qu      68170 E=   147606.6922091441 steps= 7117 RMS= 0.89366E-03 Markov E=    -403.1586034     t=   266603.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68171  did not converge
Qu      68171 E=  1488121.6884191670 steps= 7723 RMS= 0.50831E-01 Markov E=    -403.1586034     t=   266638.4
Qu      68172 E=     -397.5715059666 steps=  424 RMS= 0.85314E-03 Markov E=    -403.1586034     t=   266639.5
Qu      68173 E=     -398.6939606451 steps=  663 RMS= 0.94629E-03 Markov E=    -403.1586034     t=   266641.8
Qu      68174 E=     3263.7143458867 steps=  525 RMS= 0.96336E-03 Markov E=    -403.1586034     t=   266643.4
Qu      68175 E=     -406.5178779753 steps=  705 RMS= 0.93590E-03 Markov E=    -403.1586034     t=   266645.9
Qu      68176 E=     -404.3212332663 steps=  441 RMS= 0.87259E-03 Markov E=    -406.5178780     t=   266647.1
Qu      68177 E=     -406.5178763745 steps=  344 RMS= 0.89302E-03 Markov E=    -406.5178780     t=   266648.0
Qu      68178 E=     -406.5178794796 steps=  358 RMS= 0.92673E-03 Markov E=    -406.5178764     t=   266649.0
Qu      68179 E=     -392.4374223008 steps= 1079 RMS= 0.94375E-03 Markov E=    -406.5178795     t=   266653.0
Qu      68180 E=     -395.2877314992 steps=  655 RMS= 0.94720E-03 Markov E=    -406.5178795     t=   266655.2
Qu      68181 E=     -406.5178668784 steps=  342 RMS= 0.90478E-03 Markov E=    -406.5178795     t=   266656.0
Qu      68182 E=     -406.5178765474 steps=  431 RMS= 0.99175E-03 Markov E=    -406.5178669     t=   266657.3
Qu      68183 E=     -392.0581397687 steps=  606 RMS= 0.87907E-03 Markov E=    -406.5178765     t=   266659.2
Qu      68184 E=     -406.5178895434 steps=  404 RMS= 0.93141E-03 Markov E=    -406.5178765     t=   266660.4
Qu      68185 E=     -397.1865870788 steps=  423 RMS= 0.99209E-03 Markov E=    -406.5178895     t=   266661.6
Qu      68186 E=     -395.6216363736 steps=  495 RMS= 0.81642E-03 Markov E=    -406.5178895     t=   266663.0
Qu      68187 E=     -402.9461465972 steps=  453 RMS= 0.82355E-03 Markov E=    -406.5178895     t=   266664.4
Qu      68188 E=     -403.3338451864 steps=  616 RMS= 0.90072E-03 Markov E=    -406.5178895     t=   266666.4
Qu      68189 E=     -406.5179020483 steps=  387 RMS= 0.78640E-03 Markov E=    -406.5178895     t=   266667.4
Qu      68190 E=   151348.0689512820 steps= 5474 RMS= 0.68387E-03 Markov E=    -406.5179020     t=   266691.0
Qu      68191 E=     -406.5178785461 steps=  382 RMS= 0.90959E-03 Markov E=    -406.5179020     t=   266692.0
Qu      68192 E=     -391.6346118954 steps=  597 RMS= 0.97568E-03 Markov E=    -406.5178785     t=   266694.0
Qu      68193 E=     -402.0948558150 steps=  781 RMS= 0.89762E-03 Markov E=    -406.5178785     t=   266696.8
Qu      68194 E=     -391.0566295132 steps=  614 RMS= 0.97348E-03 Markov E=    -406.5178785     t=   266698.8
Qu      68195 E=     -395.1275732231 steps=  495 RMS= 0.94016E-03 Markov E=    -406.5178785     t=   266700.3
Qu      68196 E=     -402.9461287769 steps=  493 RMS= 0.90069E-03 Markov E=    -406.5178785     t=   266701.8
Qu      68197 E=     -384.8297185118 steps=  459 RMS= 0.94288E-03 Markov E=    -406.5178785     t=   266703.1
Qu      68198 E=     -397.1865900611 steps=  377 RMS= 0.82010E-03 Markov E=    -406.5178785     t=   266704.1
Qu      68199 E=     -406.5178680371 steps=  326 RMS= 0.94326E-03 Markov E=    -406.5178785     t=   266705.0
Qu      68200 E=     -402.9461190372 steps=  460 RMS= 0.98485E-03 Markov E=    -406.5178680     t=   266706.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      68201 E=     -406.4384677525 steps=  662 RMS= 0.90566E-03 Markov E=    -406.5178680     t=   266708.6
Qu      68202 E=     -406.4384628053 steps=  412 RMS= 0.98646E-03 Markov E=    -406.4384678     t=   266709.7
Qu      68203 E=     -387.5378746369 steps=  686 RMS= 0.73091E-03 Markov E=    -406.4384628     t=   266712.0
Qu      68204 E=     -406.4348562377 steps=  870 RMS= 0.92697E-03 Markov E=    -406.4384628     t=   266715.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68205  did not converge
Qu      68205 E=   407367.6517380130 steps= 7270 RMS= 0.97124E-02 Markov E=    -406.4348562     t=   266747.9
Qu      68206 E=     -406.4384895176 steps=  429 RMS= 0.72240E-03 Markov E=    -406.4348562     t=   266749.1
Qu      68207 E=     -382.6317737803 steps=  726 RMS= 0.84609E-03 Markov E=    -406.4384895     t=   266751.4
Qu      68208 E=     -406.3397382606 steps=  798 RMS= 0.99541E-03 Markov E=    -406.4384895     t=   266754.2
Qu      68209 E=     -402.9461218981 steps=  511 RMS= 0.98532E-03 Markov E=    -406.3397383     t=   266755.8
Qu      68210 E=     -402.7181703974 steps=  513 RMS= 0.78576E-03 Markov E=    -406.3397383     t=   266757.4
Qu      68211 E=     -391.2393517937 steps=  805 RMS= 0.98674E-03 Markov E=    -406.3397383     t=   266760.2
Qu      68212 E=     -402.9461339293 steps=  503 RMS= 0.97144E-03 Markov E=    -406.3397383     t=   266761.8
Qu      68213 E=     -402.9461405177 steps=  497 RMS= 0.85561E-03 Markov E=    -406.3397383     t=   266763.3
Qu      68214 E=     -402.9461285188 steps=  450 RMS= 0.91513E-03 Markov E=    -402.9461405     t=   266764.6
Qu      68215 E=     -402.9461173206 steps=  368 RMS= 0.88581E-03 Markov E=    -402.9461285     t=   266765.6
Qu      68216 E=     -392.4250665970 steps=  533 RMS= 0.97536E-03 Markov E=    -402.9461173     t=   266767.2
Qu      68217 E=     -372.2360324724 steps=  476 RMS= 0.97277E-03 Markov E=    -402.9461173     t=   266768.6
Qu      68218 E=     -395.6437349165 steps=  475 RMS= 0.78855E-03 Markov E=    -402.9461173     t=   266770.0
Qu      68219 E=     -402.9461287593 steps=  361 RMS= 0.92863E-03 Markov E=    -402.9461173     t=   266771.0
Qu      68220 E=     -399.6633087457 steps=  954 RMS= 0.92446E-03 Markov E=    -402.9461288     t=   266774.4
Qu      68221 E=     -402.9461325861 steps=  482 RMS= 0.89818E-03 Markov E=    -402.9461288     t=   266775.8
Qu      68222 E=     -406.5178910975 steps=  405 RMS= 0.92211E-03 Markov E=    -402.9461326     t=   266776.9
Qu      68223 E=     -389.3427893082 steps=  570 RMS= 0.77168E-03 Markov E=    -406.5178911     t=   266778.8
Qu      68224 E=     -398.6939241795 steps=  750 RMS= 0.79610E-03 Markov E=    -406.5178911     t=   266781.4
Qu      68225 E=     -406.5178815202 steps=  361 RMS= 0.93468E-03 Markov E=    -406.5178911     t=   266782.4
Qu      68226 E=     -389.5274105099 steps=  461 RMS= 0.95558E-03 Markov E=    -406.5178815     t=   266783.7
Qu      68227 E=     -406.5178992328 steps=  948 RMS= 0.78651E-03 Markov E=    -406.5178815     t=   266787.2
Qu      68228 E=     -406.5179020444 steps=  377 RMS= 0.97843E-03 Markov E=    -406.5178992     t=   266788.2
Qu      68229 E=     -407.0635737661 steps=  349 RMS= 0.86810E-03 Markov E=    -406.5179020     t=   266789.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68230  did not converge
Qu      68230 E=   418582.3807318705 steps= 5670 RMS= 0.29539E-02 Markov E=    -407.0635738     t=   266814.3
Qu      68231 E=     -393.8415252533 steps=  488 RMS= 0.76485E-03 Markov E=    -407.0635738     t=   266815.8
Qu      68232 E=     -399.7610456054 steps=  384 RMS= 0.90258E-03 Markov E=    -407.0635738     t=   266816.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68233  did not converge
Qu      68233 E=   557877.3031269151 steps= 6090 RMS= 0.96389E-01 Markov E=    -407.0635738     t=   266844.0
Qu      68234 E=     -397.3409877337 steps=  736 RMS= 0.78180E-03 Markov E=    -407.0635738     t=   266846.5
Qu      68235 E=     -403.3338520439 steps=  578 RMS= 0.93654E-03 Markov E=    -407.0635738     t=   266848.4
Qu      68236 E=     -407.0635820663 steps=  385 RMS= 0.88789E-03 Markov E=    -407.0635738     t=   266849.4
Qu      68237 E=     -395.0749520789 steps=  546 RMS= 0.81852E-03 Markov E=    -407.0635821     t=   266851.2
Qu      68238 E=     -387.2843801355 steps=  527 RMS= 0.96537E-03 Markov E=    -407.0635821     t=   266852.8
Qu      68239 E=     -407.0635459628 steps=  373 RMS= 0.97937E-03 Markov E=    -407.0635821     t=   266853.8
Qu      68240 E=   147610.5286256677 steps= 3703 RMS= 0.87218E-03 Markov E=    -407.0635460     t=   266869.9
Qu      68241 E=     -402.8990566185 steps=  454 RMS= 0.93993E-03 Markov E=    -407.0635460     t=   266871.2
Qu      68242 E=     -395.9250572209 steps=  413 RMS= 0.87345E-03 Markov E=    -407.0635460     t=   266872.4
Qu      68243 E=     -405.1532926148 steps= 1144 RMS= 0.97198E-03 Markov E=    -407.0635460     t=   266876.6
Qu      68244 E=     -404.3037867060 steps=  472 RMS= 0.90728E-03 Markov E=    -407.0635460     t=   266878.0
Qu      68245 E=     -397.8304386253 steps=  511 RMS= 0.93170E-03 Markov E=    -404.3037867     t=   266879.6
Qu      68246 E=     -391.4139377119 steps=  705 RMS= 0.86172E-03 Markov E=    -404.3037867     t=   266881.9
Qu      68247 E=     -393.4407025912 steps=  569 RMS= 0.96445E-03 Markov E=    -404.3037867     t=   266883.7
Qu      68248 E=     -390.8708873466 steps=  663 RMS= 0.99626E-03 Markov E=    -404.3037867     t=   266885.9
Qu      68249 E=     -404.5334938744 steps=  494 RMS= 0.87523E-03 Markov E=    -404.3037867     t=   266887.4
Qu      68250 E=     -404.3152107374 steps=  704 RMS= 0.83912E-03 Markov E=    -404.5334939     t=   266889.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      68251 E=     -399.0577329408 steps=  675 RMS= 0.90596E-03 Markov E=    -404.5334939     t=   266892.1
Qu      68252 E=     -394.6091786244 steps= 1287 RMS= 0.86378E-03 Markov E=    -404.5334939     t=   266896.8
Qu      68253 E=     -404.5334628729 steps=  336 RMS= 0.82289E-03 Markov E=    -404.5334939     t=   266897.7
Qu      68254 E=     -404.5334672315 steps=  393 RMS= 0.73112E-03 Markov E=    -404.5334629     t=   266898.8
Qu      68255 E=     -394.1245365707 steps=  512 RMS= 0.99888E-03 Markov E=    -404.5334672     t=   266900.3
Qu      68256 E=     -404.3152029645 steps=  421 RMS= 0.79522E-03 Markov E=    -404.5334672     t=   266901.5
Qu      68257 E=     -398.4890550005 steps=  898 RMS= 0.91996E-03 Markov E=    -404.5334672     t=   266904.7
Qu      68258 E=     -396.9479931940 steps=  415 RMS= 0.92530E-03 Markov E=    -404.5334672     t=   266905.8
Qu      68259 E=     -404.5334701964 steps=  350 RMS= 0.88905E-03 Markov E=    -404.5334672     t=   266906.7
Qu      68260 E=     -404.3151995537 steps=  457 RMS= 0.97761E-03 Markov E=    -404.5334702     t=   266908.0
Qu      68261 E=     -398.2661531439 steps=  746 RMS= 0.99127E-03 Markov E=    -404.3151996     t=   266910.6
Qu      68262 E=     -389.7483630888 steps=  656 RMS= 0.81127E-03 Markov E=    -404.3151996     t=   266912.8
Qu      68263 E=     -374.1033097790 steps=  900 RMS= 0.80938E-03 Markov E=    -404.3151996     t=   266915.9
WARNING - Quench   68264  did not converge
Qu      68264 E=  1734956.7365542250 steps=10000 RMS= 0.21353     Markov E=    -404.3151996     t=   266961.3
Qu      68265 E=     2106.2344108699 steps=  968 RMS= 0.75477E-03 Markov E=    -404.3151996     t=   266964.8
Qu      68266 E=     -401.1115498402 steps=  338 RMS= 0.75776E-03 Markov E=    -404.3151996     t=   266965.7
Qu      68267 E=     -404.3152133953 steps=  459 RMS= 0.94134E-03 Markov E=    -401.1115498     t=   266967.0
Qu      68268 E=     -397.5145884768 steps=  774 RMS= 0.88247E-03 Markov E=    -404.3152134     t=   266969.8
Qu      68269 E=     -397.5145799977 steps=  472 RMS= 0.90684E-03 Markov E=    -404.3152134     t=   266971.2
Qu      68270 E=     -404.3152079601 steps=  437 RMS= 0.88119E-03 Markov E=    -404.3152134     t=   266972.4
Qu      68271 E=     -398.2661411026 steps=  795 RMS= 0.85290E-03 Markov E=    -404.3152080     t=   266975.2
Qu      68272 E=     -396.3872579672 steps=  802 RMS= 0.80544E-03 Markov E=    -404.3152080     t=   266978.0
Qu      68273 E=     -394.1689037316 steps=  525 RMS= 0.87136E-03 Markov E=    -404.3152080     t=   266979.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68274  did not converge
Qu      68274 E=   557935.8863688387 steps= 8178 RMS= 0.71893E-02 Markov E=    -404.3152080     t=   267014.8
Qu      68275 E=     -388.5903074836 steps= 1078 RMS= 0.77523E-03 Markov E=    -404.3152080     t=   267018.7
Qu      68276 E=     -399.7179851652 steps=  449 RMS= 0.87808E-03 Markov E=    -404.3152080     t=   267020.1
Qu      68277 E=     -398.5672215555 steps=  653 RMS= 0.75526E-03 Markov E=    -404.3152080     t=   267022.2
Qu      68278 E=     -379.4138286649 steps=  631 RMS= 0.99373E-03 Markov E=    -404.3152080     t=   267024.3
Qu      68279 E=     -404.5334876391 steps=  509 RMS= 0.95430E-03 Markov E=    -404.3152080     t=   267025.8
Qu      68280 E=     -381.8977233241 steps=  752 RMS= 0.54957E-03 Markov E=    -404.5334876     t=   267028.4
Qu      68281 E=     -385.5249405359 steps=  596 RMS= 0.90823E-03 Markov E=    -404.5334876     t=   267030.3
Qu      68282 E=     -397.5146487179 steps=  538 RMS= 0.89330E-03 Markov E=    -404.5334876     t=   267032.0
Qu      68283 E=     -392.3894120587 steps=  804 RMS= 0.65347E-03 Markov E=    -404.5334876     t=   267034.7
Qu      68284 E=     -404.5334483372 steps=  313 RMS= 0.96891E-03 Markov E=    -404.5334876     t=   267035.5
Qu      68285 E=     -384.3243191431 steps=  633 RMS= 0.59385E-03 Markov E=    -404.5334483     t=   267037.5
Qu      68286 E=     -392.4346524932 steps=  487 RMS= 0.99839E-03 Markov E=    -404.5334483     t=   267039.0
Qu      68287 E=     -405.5839591845 steps=  475 RMS= 0.78537E-03 Markov E=    -404.5334483     t=   267040.4
Qu      68288 E=     -405.5839457112 steps=  370 RMS= 0.97198E-03 Markov E=    -405.5839592     t=   267041.4
Qu      68289 E=     -394.4063039970 steps=  507 RMS= 0.99548E-03 Markov E=    -405.5839457     t=   267042.9
Qu      68290 E=     -398.1521526483 steps=  494 RMS= 0.83736E-03 Markov E=    -405.5839457     t=   267044.4
Qu      68291 E=     -398.1528102227 steps=  711 RMS= 0.80888E-03 Markov E=    -405.5839457     t=   267046.8
Qu      68292 E=     -388.3384795536 steps=  544 RMS= 0.93972E-03 Markov E=    -405.5839457     t=   267048.5
Qu      68293 E=     -400.1880539045 steps=  450 RMS= 0.77269E-03 Markov E=    -405.5839457     t=   267049.8
Qu      68294 E=     -398.1518950691 steps=  634 RMS= 0.83603E-03 Markov E=    -405.5839457     t=   267051.9
Qu      68295 E=     -397.2092078105 steps=  766 RMS= 0.97449E-03 Markov E=    -405.5839457     t=   267054.5
Qu      68296 E=     -405.5839593599 steps=  348 RMS= 0.92692E-03 Markov E=    -405.5839457     t=   267055.4
WARNING - Quench   68297  did not converge
Qu      68297 E=   609934.1527816738 steps=10000 RMS= 0.20499     Markov E=    -405.5839594     t=   267099.9
Qu      68298 E=     -386.5442358663 steps=  502 RMS= 0.95784E-03 Markov E=    -405.5839594     t=   267101.4
Qu      68299 E=   147516.9607450280 steps= 4414 RMS= 0.99736E-03 Markov E=    -405.5839594     t=   267120.7
Qu      68300 E=     -405.5839613895 steps=  702 RMS= 0.88292E-03 Markov E=    -405.5839594     t=   267123.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      68301 E=     -398.1521544407 steps=  704 RMS= 0.83710E-03 Markov E=    -405.5839614     t=   267125.6
Qu      68302 E=     -398.1520816276 steps=  675 RMS= 0.94190E-03 Markov E=    -405.5839614     t=   267127.9
Qu      68303 E=     -405.5839720779 steps=  412 RMS= 0.77194E-03 Markov E=    -405.5839614     t=   267129.0
Qu      68304 E=     -405.5839601704 steps=  452 RMS= 0.90770E-03 Markov E=    -405.5839721     t=   267130.3
Qu      68305 E=     -398.1521498055 steps=  629 RMS= 0.83768E-03 Markov E=    -405.5839602     t=   267132.4
Qu      68306 E=     -389.7720413296 steps=  681 RMS= 0.96252E-03 Markov E=    -405.5839602     t=   267134.8
Qu      68307 E=     -396.8819526664 steps=  540 RMS= 0.87129E-03 Markov E=    -405.5839602     t=   267136.5
Qu      68308 E=     -405.5839035216 steps=  388 RMS= 0.99176E-03 Markov E=    -405.5839602     t=   267137.6
Qu      68309 E=     -405.5839514465 steps=  317 RMS= 0.69799E-03 Markov E=    -405.5839035     t=   267138.4
Qu      68310 E=     -401.6553259312 steps=  394 RMS= 0.88978E-03 Markov E=    -405.5839514     t=   267139.5
Qu      68311 E=     -395.3968842739 steps=  764 RMS= 0.91370E-03 Markov E=    -405.5839514     t=   267142.2
Qu      68312 E=     -398.1521286169 steps=  462 RMS= 0.88247E-03 Markov E=    -405.5839514     t=   267143.6
Qu      68313 E=     -390.0700268044 steps=  463 RMS= 0.79847E-03 Markov E=    -405.5839514     t=   267144.9
Qu      68314 E=     -383.6391823374 steps=  826 RMS= 0.71361E-03 Markov E=    -405.5839514     t=   267147.9
Qu      68315 E=     -399.7566141808 steps=  417 RMS= 0.98469E-03 Markov E=    -405.5839514     t=   267149.1
Qu      68316 E=     -403.7538216400 steps=  457 RMS= 0.94345E-03 Markov E=    -405.5839514     t=   267150.4
Qu      68317 E=     -405.5839538386 steps=  327 RMS= 0.98042E-03 Markov E=    -405.5839514     t=   267151.3
Qu      68318 E=     -398.1521616886 steps=  484 RMS= 0.90262E-03 Markov E=    -405.5839538     t=   267152.7
WARNING - Quench   68319  did not converge
Qu      68319 E=   414328.3201162559 steps=10000 RMS=  2.4288     Markov E=    -405.5839538     t=   267198.0
Qu      68320 E=     -407.3558500349 steps=  518 RMS= 0.95595E-03 Markov E=    -405.5839538     t=   267199.6
Qu      68321 E=     -407.3558506931 steps=  376 RMS= 0.98122E-03 Markov E=    -407.3558500     t=   267200.6
Qu      68322 E=     -407.3558453647 steps=  338 RMS= 0.74630E-03 Markov E=    -407.3558507     t=   267201.5
Qu      68323 E=     -394.2348321456 steps=  767 RMS= 0.92027E-03 Markov E=    -407.3558454     t=   267204.2
Qu      68324 E=     -403.1489792992 steps=  559 RMS= 0.98123E-03 Markov E=    -407.3558454     t=   267206.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68325  did not converge
Qu      68325 E=   557871.1831724350 steps= 5580 RMS= 0.80493E-02 Markov E=    -407.3558454     t=   267231.3
Qu      68326 E=     -403.1301500385 steps=  453 RMS= 0.94125E-03 Markov E=    -407.3558454     t=   267232.6
Qu      68327 E=     -392.4988992973 steps=  480 RMS= 0.89875E-03 Markov E=    -407.3558454     t=   267234.0
Qu      68328 E=     -403.0657304058 steps=  799 RMS= 0.84264E-03 Markov E=    -407.3558454     t=   267236.8
Qu      68329 E=     -403.7538054059 steps=  676 RMS= 0.95242E-03 Markov E=    -407.3558454     t=   267239.1
Qu      68330 E=     -403.7538111427 steps=  499 RMS= 0.91380E-03 Markov E=    -407.3558454     t=   267240.6
Qu      68331 E=     -407.3558451778 steps=  425 RMS= 0.99336E-03 Markov E=    -407.3558454     t=   267241.9
Qu      68332 E=     -393.4040449147 steps=  659 RMS= 0.81849E-03 Markov E=    -407.3558452     t=   267244.1
Qu      68333 E=     -407.9641502237 steps=  474 RMS= 0.97275E-03 Markov E=    -407.3558452     t=   267245.5
Qu      68334 E=     -403.4874811541 steps=  728 RMS= 0.94980E-03 Markov E=    -407.9641502     t=   267248.0
Qu      68335 E=     -403.7538004430 steps=  511 RMS= 0.99428E-03 Markov E=    -407.9641502     t=   267249.5
Qu      68336 E=     -403.7665334855 steps=  500 RMS= 0.96358E-03 Markov E=    -407.9641502     t=   267251.1
Qu      68337 E=     -403.5698073070 steps=  403 RMS= 0.83838E-03 Markov E=    -403.7665335     t=   267252.2
Qu      68338 E=     -386.2214488698 steps=  651 RMS= 0.79109E-03 Markov E=    -403.5698073     t=   267254.3
Qu      68339 E=     -407.9639974983 steps=  502 RMS= 0.99298E-03 Markov E=    -403.5698073     t=   267255.9
Qu      68340 E=     -391.2107516312 steps=  781 RMS= 0.79905E-03 Markov E=    -407.9639975     t=   267258.6
Qu      68341 E=     -407.9639935428 steps=  439 RMS= 0.96092E-03 Markov E=    -407.9639975     t=   267259.9
Qu      68342 E=     -407.9639965790 steps=  431 RMS= 0.78107E-03 Markov E=    -407.9639935     t=   267261.1
Qu      68343 E=     2095.4576207745 steps= 1168 RMS= 0.96679E-03 Markov E=    -407.9639966     t=   267265.4
Qu      68344 E=     -400.8561086012 steps=  704 RMS= 0.81047E-03 Markov E=    -407.9639966     t=   267267.9
Qu      68345 E=     -403.7697517755 steps=  776 RMS= 0.89437E-03 Markov E=    -407.9639966     t=   267270.6
Qu      68346 E=     -403.7538217789 steps=  503 RMS= 0.84480E-03 Markov E=    -403.7697518     t=   267272.1
Qu      68347 E=     -403.7538064815 steps=  406 RMS= 0.99804E-03 Markov E=    -403.7538218     t=   267273.2
Qu      68348 E=     -403.7538116430 steps=  462 RMS= 0.73071E-03 Markov E=    -403.7538065     t=   267274.6
Qu      68349 E=     -398.8716442174 steps=  589 RMS= 0.79110E-03 Markov E=    -403.7538116     t=   267276.5
Qu      68350 E=     -402.9023680236 steps=  544 RMS= 0.96826E-03 Markov E=    -403.7538116     t=   267278.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      68351 E=     -391.7856629932 steps=  996 RMS= 0.67735E-03 Markov E=    -402.9023680     t=   267282.0
Qu      68352 E=     -403.7537921556 steps=  668 RMS= 0.92183E-03 Markov E=    -402.9023680     t=   267284.3
Qu      68353 E=     -398.8843345360 steps=  598 RMS= 0.92213E-03 Markov E=    -403.7537922     t=   267286.2
Qu      68354 E=     -378.3198333682 steps=  878 RMS= 0.81706E-03 Markov E=    -403.7537922     t=   267289.4
Qu      68355 E=     -402.5816035816 steps=  574 RMS= 0.99719E-03 Markov E=    -403.7537922     t=   267291.3
Qu      68356 E=     -403.7538194880 steps=  452 RMS= 0.93283E-03 Markov E=    -403.7537922     t=   267292.6
Qu      68357 E=     -403.7538210840 steps=  462 RMS= 0.94362E-03 Markov E=    -403.7538195     t=   267294.0
Qu      68358 E=     -403.7538029889 steps=  702 RMS= 0.88431E-03 Markov E=    -403.7538211     t=   267296.5
Qu      68359 E=     -400.8491207367 steps=  658 RMS= 0.89354E-03 Markov E=    -403.7538030     t=   267298.7
Qu      68360 E=     -403.7538086441 steps=  478 RMS= 0.82504E-03 Markov E=    -403.7538030     t=   267300.2
Qu      68361 E=     -391.3467905003 steps=  972 RMS= 0.96733E-03 Markov E=    -403.7538086     t=   267303.6
Qu      68362 E=     3266.6327187962 steps=  455 RMS= 0.97106E-03 Markov E=    -403.7538086     t=   267305.0
Qu      68363 E=     -398.8705972026 steps=  351 RMS= 0.89190E-03 Markov E=    -403.7538086     t=   267305.9
Qu      68364 E=     -402.6114327449 steps= 1111 RMS= 0.85236E-03 Markov E=    -403.7538086     t=   267310.1
Qu      68365 E=     -403.7538052865 steps=  592 RMS= 0.96276E-03 Markov E=    -403.7538086     t=   267312.1
Qu      68366 E=     -388.8494079694 steps=  846 RMS= 0.95458E-03 Markov E=    -403.7538053     t=   267315.2
Qu      68367 E=     -389.4937458113 steps=  572 RMS= 0.99596E-03 Markov E=    -403.7538053     t=   267317.0
Qu      68368 E=     -381.8592508620 steps=  569 RMS= 0.85077E-03 Markov E=    -403.7538053     t=   267318.9
Qu      68369 E=     -403.7538035737 steps=  583 RMS= 0.96796E-03 Markov E=    -403.7538053     t=   267320.8
Qu      68370 E=     -403.7538100992 steps=  649 RMS= 0.88005E-03 Markov E=    -403.7538036     t=   267323.0
Qu      68371 E=     -392.2666451589 steps=  666 RMS= 0.90020E-03 Markov E=    -403.7538101     t=   267325.3
Qu      68372 E=     -407.3558337822 steps=  474 RMS= 0.90752E-03 Markov E=    -403.7538101     t=   267326.7
Qu      68373 E=     -407.3558506267 steps=  416 RMS= 0.82995E-03 Markov E=    -407.3558338     t=   267327.8
Qu      68374 E=     -407.9639801179 steps=  423 RMS= 0.97609E-03 Markov E=    -407.3558506     t=   267329.0
Qu      68375 E=     -399.7020604459 steps=  454 RMS= 0.83870E-03 Markov E=    -407.9639801     t=   267330.3
Qu      68376 E=     -407.9639760246 steps=  323 RMS= 0.89929E-03 Markov E=    -407.9639801     t=   267331.2
Qu      68377 E=     2971.3355279604 steps=  863 RMS= 0.81383E-03 Markov E=    -407.9639760     t=   267334.3
Qu      68378 E=     -403.7561244572 steps=  550 RMS= 0.94991E-03 Markov E=    -407.9639760     t=   267336.1
Qu      68379 E=     -395.2153999921 steps=  737 RMS= 0.69684E-03 Markov E=    -407.9639760     t=   267338.7
Qu      68380 E=     -384.9804711919 steps= 1179 RMS= 0.63991E-03 Markov E=    -407.9639760     t=   267343.2
Qu      68381 E=     -403.7902972395 steps=  745 RMS= 0.95851E-03 Markov E=    -407.9639760     t=   267345.8
Qu      68382 E=     -403.7538088370 steps=  486 RMS= 0.90877E-03 Markov E=    -407.9639760     t=   267347.3
Qu      68383 E=     -403.7545873495 steps=  780 RMS= 0.95335E-03 Markov E=    -407.9639760     t=   267350.0
Qu      68384 E=     -384.1368993095 steps=  974 RMS= 0.71207E-03 Markov E=    -407.9639760     t=   267353.7
Qu      68385 E=     -403.7694638595 steps=  586 RMS= 0.81014E-03 Markov E=    -407.9639760     t=   267355.6
Qu      68386 E=     -403.7696032761 steps=  537 RMS= 0.97410E-03 Markov E=    -407.9639760     t=   267357.3
Qu      68387 E=     -396.4863665786 steps=  471 RMS= 0.95485E-03 Markov E=    -407.9639760     t=   267358.7
Qu      68388 E=     -403.7561553987 steps=  558 RMS= 0.97220E-03 Markov E=    -407.9639760     t=   267360.5
Qu      68389 E=     -407.9639844064 steps=  318 RMS= 0.95601E-03 Markov E=    -407.9639760     t=   267361.3
Qu      68390 E=     -407.9639817521 steps=  330 RMS= 0.99525E-03 Markov E=    -407.9639844     t=   267362.2
Qu      68391 E=     -403.7538061285 steps=  500 RMS= 0.93654E-03 Markov E=    -407.9639818     t=   267363.7
Qu      68392 E=     -407.9639880578 steps=  344 RMS= 0.92478E-03 Markov E=    -407.9639818     t=   267364.6
Qu      68393 E=   147672.7997791427 steps= 4474 RMS= 0.81316E-03 Markov E=    -407.9639881     t=   267384.7
Qu      68394 E=     -407.9639895302 steps=  355 RMS= 0.81551E-03 Markov E=    -407.9639881     t=   267385.7
Qu      68395 E=     -407.9639894059 steps=  340 RMS= 0.85211E-03 Markov E=    -407.9639895     t=   267386.6
Qu      68396 E=     3285.7931325389 steps=  839 RMS= 0.96576E-03 Markov E=    -407.9639894     t=   267389.5
Qu      68397 E=     -403.7723931470 steps=  660 RMS= 0.89587E-03 Markov E=    -407.9639894     t=   267391.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68398  did not converge
Qu      68398 E=   557871.5006039981 steps= 3897 RMS= 0.14525E-01 Markov E=    -403.7723931     t=   267409.2
Qu      68399 E=     -394.7157136245 steps=  535 RMS= 0.98640E-03 Markov E=    -403.7723931     t=   267410.9
Qu      68400 E=     -401.6738264567 steps=  483 RMS= 0.87861E-03 Markov E=    -403.7723931     t=   267412.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      68401 E=     -399.9207996308 steps=  405 RMS= 0.94006E-03 Markov E=    -401.6738265     t=   267413.6
Qu      68402 E=     -392.2808611324 steps=  698 RMS= 0.89056E-03 Markov E=    -401.6738265     t=   267415.9
Qu      68403 E=     -401.8430231615 steps=  435 RMS= 0.92387E-03 Markov E=    -401.6738265     t=   267417.2
Qu      68404 E=     -401.5992999365 steps=  432 RMS= 0.83487E-03 Markov E=    -401.8430232     t=   267418.5
Qu      68405 E=     -392.1611443121 steps=  501 RMS= 0.78921E-03 Markov E=    -401.5992999     t=   267420.0
Qu      68406 E=     -390.4797416504 steps=  723 RMS= 0.96468E-03 Markov E=    -401.5992999     t=   267422.6
Qu      68407 E=     -396.2369554218 steps=  699 RMS= 0.83308E-03 Markov E=    -401.5992999     t=   267425.1
WARNING - Quench   68408  did not converge
Qu      68408 E=  1555132.8277414690 steps=10000 RMS=  1.0128     Markov E=    -401.5992999     t=   267470.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68409  did not converge
Qu      68409 E=   407366.2156909575 steps= 4317 RMS= 0.52648E-02 Markov E=    -401.5992999     t=   267490.3
Qu      68410 E=     -401.0346067464 steps=  514 RMS= 0.85148E-03 Markov E=    -401.5992999     t=   267491.9
Qu      68411 E=     -400.1698806106 steps=  413 RMS= 0.89477E-03 Markov E=    -401.0346067     t=   267493.0
Qu      68412 E=     -388.7393901639 steps=  493 RMS= 0.98786E-03 Markov E=    -400.1698806     t=   267494.5
Qu      68413 E=     -400.5350593261 steps=  564 RMS= 0.93430E-03 Markov E=    -400.1698806     t=   267496.4
Qu      68414 E=     -400.5350373888 steps=  583 RMS= 0.99959E-03 Markov E=    -400.5350593     t=   267498.3
Qu      68415 E=     -398.2411008810 steps=  523 RMS= 0.76207E-03 Markov E=    -400.5350374     t=   267499.9
Qu      68416 E=     -401.8429950811 steps=  411 RMS= 0.92131E-03 Markov E=    -400.5350374     t=   267501.1
Qu      68417 E=     -400.5992854657 steps=  699 RMS= 0.98770E-03 Markov E=    -401.8429951     t=   267503.4
Qu      68418 E=     -400.5350103952 steps=  440 RMS= 0.98358E-03 Markov E=    -400.5992855     t=   267504.7
Qu      68419 E=     -400.5350314287 steps=  365 RMS= 0.98375E-03 Markov E=    -400.5350104     t=   267505.7
Qu      68420 E=     -397.2773635745 steps=  419 RMS= 0.84398E-03 Markov E=    -400.5350314     t=   267506.9
Qu      68421 E=     -388.8519482520 steps=  573 RMS= 0.96880E-03 Markov E=    -400.5350314     t=   267508.7
Qu      68422 E=     -390.6008022954 steps=  622 RMS= 0.93913E-03 Markov E=    -400.5350314     t=   267510.8
Qu      68423 E=     -391.1242583621 steps=  991 RMS= 0.72220E-03 Markov E=    -400.5350314     t=   267514.4
Qu      68424 E=     -387.0033608676 steps=  778 RMS= 0.71349E-03 Markov E=    -400.5350314     t=   267517.2
Qu      68425 E=     -401.4286632490 steps=  877 RMS= 0.86614E-03 Markov E=    -400.5350314     t=   267520.3
Qu      68426 E=     -395.9958259457 steps=  483 RMS= 0.98659E-03 Markov E=    -401.4286632     t=   267521.8
Qu      68427 E=     -402.0769101310 steps=  522 RMS= 0.75450E-03 Markov E=    -401.4286632     t=   267523.4
Qu      68428 E=     -402.0497023980 steps=  677 RMS= 0.92013E-03 Markov E=    -402.0769101     t=   267525.7
Qu      68429 E=     -402.0346647241 steps=  343 RMS= 0.80158E-03 Markov E=    -402.0497024     t=   267526.6
Qu      68430 E=     -402.9257517321 steps=  310 RMS= 0.92083E-03 Markov E=    -402.0346647     t=   267527.4
Qu      68431 E=     -391.2491639913 steps=  552 RMS= 0.94840E-03 Markov E=    -402.9257517     t=   267529.2
Qu      68432 E=     -392.4201315611 steps=  746 RMS= 0.97005E-03 Markov E=    -402.9257517     t=   267531.8
Qu      68433 E=     -402.9355200069 steps=  421 RMS= 0.99300E-03 Markov E=    -402.9257517     t=   267533.0
Qu      68434 E=     -403.3032385094 steps=  450 RMS= 0.87208E-03 Markov E=    -402.9355200     t=   267534.3
Qu      68435 E=     -403.3032331896 steps=  390 RMS= 0.85237E-03 Markov E=    -403.3032385     t=   267535.4
Qu      68436 E=     -402.4694527159 steps=  465 RMS= 0.94038E-03 Markov E=    -403.3032332     t=   267536.8
Qu      68437 E=     -403.3032187041 steps=  380 RMS= 0.97385E-03 Markov E=    -403.3032332     t=   267537.9
Qu      68438 E=     -399.6082881469 steps=  665 RMS= 0.97775E-03 Markov E=    -403.3032187     t=   267540.2
Qu      68439 E=     -400.1698826625 steps=  493 RMS= 0.93666E-03 Markov E=    -403.3032187     t=   267541.7
Qu      68440 E=     -402.9257452608 steps=  411 RMS= 0.98980E-03 Markov E=    -403.3032187     t=   267542.9
Qu      68441 E=     -395.0710378254 steps=  587 RMS= 0.94531E-03 Markov E=    -402.9257453     t=   267544.8
Qu      68442 E=     -389.8955458277 steps=  582 RMS= 0.96183E-03 Markov E=    -402.9257453     t=   267546.6
Qu      68443 E=     -402.0346261318 steps=  457 RMS= 0.93946E-03 Markov E=    -402.9257453     t=   267548.0
Qu      68444 E=     -397.8447381384 steps=  882 RMS= 0.77647E-03 Markov E=    -402.9257453     t=   267551.4
Qu      68445 E=     -402.9257490287 steps=  349 RMS= 0.97257E-03 Markov E=    -402.9257453     t=   267552.3
WARNING - Quench   68446  did not converge
Qu      68446 E=   971910.7739299963 steps=10000 RMS=  2.0904     Markov E=    -402.9257490     t=   267597.9
Qu      68447 E=     -390.8684102779 steps=  643 RMS= 0.84909E-03 Markov E=    -402.9257490     t=   267600.1
Qu      68448 E=     -402.9257621618 steps=  415 RMS= 0.94193E-03 Markov E=    -402.9257490     t=   267601.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68449  did not converge
Qu      68449 E=   403316.4207316295 steps= 8215 RMS= 0.54511E-02 Markov E=    -402.9257622     t=   267639.0
Qu      68450 E=     -402.9257659717 steps=  375 RMS= 0.97495E-03 Markov E=    -402.9257622     t=   267640.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      68451 E=     -389.6984153000 steps= 1058 RMS= 0.73514E-03 Markov E=    -402.9257660     t=   267644.0
Qu      68452 E=     -403.3032427102 steps=  431 RMS= 0.87917E-03 Markov E=    -402.9257660     t=   267645.3
Qu      68453 E=     -390.0755627372 steps=  723 RMS= 0.99259E-03 Markov E=    -403.3032427     t=   267647.8
Qu      68454 E=     -395.1742348441 steps=  477 RMS= 0.94645E-03 Markov E=    -403.3032427     t=   267649.2
Qu      68455 E=     -394.8110149871 steps=  509 RMS= 0.96245E-03 Markov E=    -403.3032427     t=   267650.7
Qu      68456 E=     5242.4152714571 steps=  948 RMS= 0.99677E-03 Markov E=    -403.3032427     t=   267654.2
Qu      68457 E=     -407.9639983534 steps=  553 RMS= 0.91128E-03 Markov E=    -403.3032427     t=   267655.9
Qu      68458 E=     -403.3154814999 steps=  699 RMS= 0.92220E-03 Markov E=    -407.9639984     t=   267658.4
Qu      68459 E=     -407.9561292749 steps=  378 RMS= 0.89483E-03 Markov E=    -407.9639984     t=   267659.4
Qu      68460 E=     -407.9561326045 steps=  365 RMS= 0.88796E-03 Markov E=    -407.9561293     t=   267660.4
Qu      68461 E=     -403.7538209905 steps=  473 RMS= 0.92791E-03 Markov E=    -407.9561326     t=   267661.8
Qu      68462 E=     -403.5695432193 steps=  647 RMS= 0.79084E-03 Markov E=    -407.9561326     t=   267664.0
Qu      68463 E=     -403.0223049580 steps=  520 RMS= 0.92564E-03 Markov E=    -407.9561326     t=   267665.6
Qu      68464 E=     -407.9561345913 steps=  399 RMS= 0.91948E-03 Markov E=    -407.9561326     t=   267666.7
Qu      68465 E=     -403.5698114742 steps=  452 RMS= 0.91555E-03 Markov E=    -407.9561346     t=   267668.0
Qu      68466 E=     -377.2835841073 steps=  801 RMS= 0.99779E-03 Markov E=    -407.9561346     t=   267671.0
Qu      68467 E=     -390.9997306286 steps=  847 RMS= 0.96815E-03 Markov E=    -407.9561346     t=   267674.1
Qu      68468 E=     -405.3571225952 steps=  581 RMS= 0.91031E-03 Markov E=    -407.9561346     t=   267675.9
Qu      68469 E=     -394.6714757097 steps=  517 RMS= 0.92473E-03 Markov E=    -407.9561346     t=   267677.5
Qu      68470 E=     -392.4528207274 steps=  585 RMS= 0.89568E-03 Markov E=    -407.9561346     t=   267679.5
Qu      68471 E=     -387.2460508391 steps=  674 RMS= 0.88077E-03 Markov E=    -407.9561346     t=   267681.7
Qu      68472 E=     -387.4318734409 steps=  426 RMS= 0.97241E-03 Markov E=    -407.9561346     t=   267682.9
Qu      68473 E=     -403.3115604062 steps=  761 RMS= 0.87294E-03 Markov E=    -407.9561346     t=   267685.5
Qu      68474 E=     -407.9561313245 steps=  347 RMS= 0.91649E-03 Markov E=    -407.9561346     t=   267686.4
Qu      68475 E=     -395.9777855702 steps=  606 RMS= 0.95225E-03 Markov E=    -407.9561313     t=   267688.3
Qu      68476 E=     -399.5124189863 steps=  823 RMS= 0.84135E-03 Markov E=    -407.9561313     t=   267691.1
Qu      68477 E=     -392.4528286884 steps=  589 RMS= 0.99231E-03 Markov E=    -407.9561313     t=   267693.1
Qu      68478 E=     -389.5109878761 steps=  371 RMS= 0.98840E-03 Markov E=    -407.9561313     t=   267694.1
Qu      68479 E=     -389.5698827620 steps=  855 RMS= 0.83288E-03 Markov E=    -407.9561313     t=   267697.1
Qu      68480 E=     -394.6521457461 steps=  655 RMS= 0.90110E-03 Markov E=    -407.9561313     t=   267699.4
Qu      68481 E=     -389.0550462740 steps=  523 RMS= 0.92156E-03 Markov E=    -407.9561313     t=   267701.0
Qu      68482 E=     -386.6651490799 steps= 1050 RMS= 0.58312E-03 Markov E=    -407.9561313     t=   267704.8
Qu      68483 E=     -397.6156069995 steps=  607 RMS= 0.98769E-03 Markov E=    -407.9561313     t=   267706.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68484  did not converge
Qu      68484 E=   419332.7031360634 steps= 7987 RMS= 0.19333E-02 Markov E=    -407.9561313     t=   267742.2
Qu      68485 E=     -396.1236626616 steps=  520 RMS= 0.82887E-03 Markov E=    -407.9561313     t=   267743.9
Qu      68486 E=     -383.7853449958 steps=  492 RMS= 0.90832E-03 Markov E=    -407.9561313     t=   267745.3
Qu      68487 E=     -399.5848879540 steps=  800 RMS= 0.97791E-03 Markov E=    -407.9561313     t=   267748.2
Qu      68488 E=     -407.5658555314 steps=  395 RMS= 0.79796E-03 Markov E=    -407.9561313     t=   267749.3
Qu      68489 E=     -405.5967113056 steps=  355 RMS= 0.97637E-03 Markov E=    -407.9561313     t=   267750.2
Qu      68490 E=     -385.6068812191 steps=  816 RMS= 0.90278E-03 Markov E=    -407.9561313     t=   267753.1
Qu      68491 E=     -403.6687636169 steps=  557 RMS= 0.86856E-03 Markov E=    -407.9561313     t=   267754.9
Qu      68492 E=     -399.2109371338 steps=  609 RMS= 0.96127E-03 Markov E=    -407.9561313     t=   267756.9
Qu      68493 E=     -395.3920697341 steps=  809 RMS= 0.99161E-03 Markov E=    -407.9561313     t=   267759.8
Qu      68494 E=     -403.6687692162 steps=  446 RMS= 0.91440E-03 Markov E=    -407.9561313     t=   267761.1
Qu      68495 E=     -403.6687835165 steps=  496 RMS= 0.99588E-03 Markov E=    -407.9561313     t=   267762.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68496  did not converge
Qu      68496 E=     -397.6562006167 steps=  993 RMS= 0.31529E-02 Markov E=    -407.9561313     t=   267766.5
Qu      68497 E=     -407.9562136413 steps=  551 RMS= 0.73099E-03 Markov E=    -407.9561313     t=   267768.3
Qu      68498 E=     -399.9764561388 steps=  679 RMS= 0.82430E-03 Markov E=    -407.9562136     t=   267770.6
Qu      68499 E=     -387.5005642038 steps=  692 RMS= 0.96546E-03 Markov E=    -407.9562136     t=   267773.0
Qu      68500 E=     -397.2431071023 steps=  628 RMS= 0.90889E-03 Markov E=    -407.9562136     t=   267775.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      68501 E=     -403.6687546888 steps=  471 RMS= 0.93317E-03 Markov E=    -407.9562136     t=   267776.5
Qu      68502 E=     -389.2125721366 steps=  826 RMS= 0.84265E-03 Markov E=    -407.9562136     t=   267779.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68503  did not converge
Qu      68503 E=  1014858.8507927220 steps= 3872 RMS= 0.13718E-01 Markov E=    -407.9562136     t=   267796.6
Qu      68504 E=     -385.8725573074 steps=  633 RMS= 0.81186E-03 Markov E=    -407.9562136     t=   267798.7
Qu      68505 E=     -407.9561315790 steps=  347 RMS= 0.96044E-03 Markov E=    -407.9562136     t=   267799.6
Qu      68506 E=     -407.9561299780 steps=  511 RMS= 0.82572E-03 Markov E=    -407.9561316     t=   267801.2
Qu      68507 E=     -407.9639910485 steps=  355 RMS= 0.99554E-03 Markov E=    -407.9561300     t=   267802.1
Qu      68508 E=     -403.7536601390 steps=  533 RMS= 0.96521E-03 Markov E=    -407.9639910     t=   267803.8
Qu      68509 E=     -407.9639962999 steps=  549 RMS= 0.93245E-03 Markov E=    -407.9639910     t=   267805.5
Qu      68510 E=     -403.7655562894 steps=  857 RMS= 0.92075E-03 Markov E=    -407.9639963     t=   267808.5
Qu      68511 E=     -400.1868163543 steps=  765 RMS= 0.78015E-03 Markov E=    -407.9639963     t=   267811.2
Qu      68512 E=     -403.7538224948 steps=  590 RMS= 0.90010E-03 Markov E=    -407.9639963     t=   267813.1
Qu      68513 E=     -394.1448179776 steps=  535 RMS= 0.97576E-03 Markov E=    -407.9639963     t=   267814.8
Qu      68514 E=     -403.7538268181 steps=  504 RMS= 0.91929E-03 Markov E=    -407.9639963     t=   267816.4
Qu      68515 E=     -391.8882594218 steps=  607 RMS= 0.93041E-03 Markov E=    -407.9639963     t=   267818.4
Qu      68516 E=     -403.7538127385 steps=  505 RMS= 0.98609E-03 Markov E=    -407.9639963     t=   267819.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68517  did not converge
Qu      68517 E=     -390.4809913258 steps=  991 RMS= 0.55358E-01 Markov E=    -407.9639963     t=   267823.8
Qu      68518 E=     -389.8358963506 steps=  625 RMS= 0.85917E-03 Markov E=    -407.9639963     t=   267825.9
Qu      68519 E=     -403.7537695719 steps=  580 RMS= 0.94991E-03 Markov E=    -407.9639963     t=   267827.8
Qu      68520 E=     -405.7543750701 steps=  427 RMS= 0.93147E-03 Markov E=    -407.9639963     t=   267829.0
Qu      68521 E=     -385.4777291240 steps=  582 RMS= 0.99848E-03 Markov E=    -407.9639963     t=   267830.9
Qu      68522 E=     -380.9367593123 steps=  707 RMS= 0.82067E-03 Markov E=    -407.9639963     t=   267833.4
Qu      68523 E=     -403.7538065167 steps=  429 RMS= 0.97321E-03 Markov E=    -407.9639963     t=   267834.6
Qu      68524 E=     -384.7178728951 steps=  833 RMS= 0.91922E-03 Markov E=    -407.9639963     t=   267837.6
Qu      68525 E=     -407.7506114236 steps=  376 RMS= 0.85367E-03 Markov E=    -407.9639963     t=   267838.7
Qu      68526 E=     -403.6932080109 steps=  508 RMS= 0.99976E-03 Markov E=    -407.7506114     t=   267840.2
Qu      68527 E=     -407.7506240225 steps=  360 RMS= 0.94314E-03 Markov E=    -407.7506114     t=   267841.2
Qu      68528 E=     -403.7104474606 steps=  588 RMS= 0.98651E-03 Markov E=    -407.7506240     t=   267843.1
Qu      68529 E=     -382.3225071790 steps=  668 RMS= 0.98991E-03 Markov E=    -407.7506240     t=   267845.4
Qu      68530 E=     -384.2298100848 steps=  637 RMS= 0.71311E-03 Markov E=    -407.7506240     t=   267847.6
Qu      68531 E=     -391.0267211394 steps=  488 RMS= 0.97649E-03 Markov E=    -407.7506240     t=   267849.0
Qu      68532 E=     -386.1333001170 steps=  882 RMS= 0.82861E-03 Markov E=    -407.7506240     t=   267852.2
Qu      68533 E=     -403.7096772837 steps=  666 RMS= 0.60070E-03 Markov E=    -407.7506240     t=   267854.4
Qu      68534 E=     -392.4195851128 steps=  764 RMS= 0.79505E-03 Markov E=    -407.7506240     t=   267857.1
Qu      68535 E=     -403.6932244907 steps=  552 RMS= 0.80283E-03 Markov E=    -407.7506240     t=   267858.9
Qu      68536 E=     -382.9583828471 steps=  752 RMS= 0.99954E-03 Markov E=    -407.7506240     t=   267861.4
Qu      68537 E=     -407.7505902257 steps=  377 RMS= 0.90191E-03 Markov E=    -407.7506240     t=   267862.5
Qu      68538 E=     -403.6932261398 steps= 1108 RMS= 0.90877E-03 Markov E=    -407.7505902     t=   267866.6
Qu      68539 E=     3281.6924878162 steps=  980 RMS= 0.99146E-03 Markov E=    -407.7505902     t=   267870.1
Qu      68540 E=     -403.6932085295 steps=  452 RMS= 0.92178E-03 Markov E=    -407.7505902     t=   267871.4
Qu      68541 E=     -399.1384755402 steps=  603 RMS= 0.77975E-03 Markov E=    -407.7505902     t=   267873.4
Qu      68542 E=     -407.7506239474 steps=  338 RMS= 0.95873E-03 Markov E=    -407.7505902     t=   267874.3
Qu      68543 E=     -385.8778476956 steps=  845 RMS= 0.83854E-03 Markov E=    -407.7506239     t=   267877.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68544  did not converge
Qu      68544 E=   418581.5474801250 steps= 8894 RMS= 0.24750E-02 Markov E=    -407.7506239     t=   267918.1
Qu      68545 E=     -397.1184685054 steps=  590 RMS= 0.83943E-03 Markov E=    -407.7506239     t=   267920.0
Qu      68546 E=     3280.9423431271 steps= 1037 RMS= 0.88114E-03 Markov E=    -407.7506239     t=   267923.7
Qu      68547 E=     -396.3671351606 steps=  658 RMS= 0.92937E-03 Markov E=    -407.7506239     t=   267926.0
Qu      68548 E=     -407.7506355029 steps=  500 RMS= 0.81890E-03 Markov E=    -407.7506239     t=   267927.5
Qu      68549 E=     -390.1625724344 steps=  809 RMS= 0.83302E-03 Markov E=    -407.7506355     t=   267930.5
Qu      68550 E=     -403.6294866307 steps=  499 RMS= 0.92237E-03 Markov E=    -407.7506355     t=   267932.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      68551 E=     -387.0907072814 steps=  561 RMS= 0.99837E-03 Markov E=    -407.7506355     t=   267933.8
Qu      68552 E=     -407.7506048918 steps=  284 RMS= 0.94580E-03 Markov E=    -407.7506355     t=   267934.5
Qu      68553 E=     -400.7660708046 steps=  494 RMS= 0.99665E-03 Markov E=    -407.7506049     t=   267936.0
Qu      68554 E=     -388.6324921221 steps=  791 RMS= 0.85100E-03 Markov E=    -407.7506049     t=   267938.8
Qu      68555 E=     -403.7104440182 steps=  462 RMS= 0.97669E-03 Markov E=    -407.7506049     t=   267940.1
Qu      68556 E=     -403.6932227219 steps=  476 RMS= 0.86180E-03 Markov E=    -407.7506049     t=   267941.6
Qu      68557 E=     -394.6367667708 steps=  678 RMS= 0.72992E-03 Markov E=    -407.7506049     t=   267943.9
Qu      68558 E=     -407.7507936067 steps=  528 RMS= 0.77391E-03 Markov E=    -407.7506049     t=   267945.5
Qu      68559 E=     -387.8170340971 steps=  876 RMS= 0.86155E-03 Markov E=    -407.7507936     t=   267948.7
Qu      68560 E=     -407.7506314796 steps=  385 RMS= 0.95251E-03 Markov E=    -407.7507936     t=   267949.7
Qu      68561 E=     -405.1977120406 steps=  350 RMS= 0.91534E-03 Markov E=    -407.7506315     t=   267950.6
Qu      68562 E=     -404.5437143534 steps=  606 RMS= 0.87461E-03 Markov E=    -407.7506315     t=   267952.7
Qu      68563 E=     -393.2115247052 steps=  701 RMS= 0.53978E-03 Markov E=    -404.5437144     t=   267955.1
Qu      68564 E=     -402.3617942622 steps=  486 RMS= 0.98227E-03 Markov E=    -404.5437144     t=   267956.6
Qu      68565 E=     -393.3957345253 steps=  502 RMS= 0.92968E-03 Markov E=    -404.5437144     t=   267958.0
Qu      68566 E=     -387.8855093046 steps=  646 RMS= 0.91765E-03 Markov E=    -404.5437144     t=   267960.1
Qu      68567 E=     -404.5408526038 steps=  430 RMS= 0.86178E-03 Markov E=    -404.5437144     t=   267961.3
Qu      68568 E=     -404.5408577283 steps=  479 RMS= 0.73019E-03 Markov E=    -404.5408526     t=   267962.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68569  did not converge
Qu      68569 E=   557878.0636752167 steps= 5628 RMS= 0.17335E-01 Markov E=    -404.5408577     t=   267988.2
Qu      68570 E=     -404.5408100085 steps=  453 RMS= 0.87869E-03 Markov E=    -404.5408577     t=   267989.6
Qu      68571 E=     -404.5408447788 steps=  439 RMS= 0.92496E-03 Markov E=    -404.5408100     t=   267990.8
Qu      68572 E=     -386.8503147033 steps=  590 RMS= 0.92739E-03 Markov E=    -404.5408448     t=   267992.7
Qu      68573 E=     -404.5234667489 steps=  596 RMS= 0.98113E-03 Markov E=    -404.5408448     t=   267994.7
Qu      68574 E=     -399.2222386087 steps=  643 RMS= 0.96527E-03 Markov E=    -404.5408448     t=   267996.8
Qu      68575 E=     -404.5408506614 steps=  622 RMS= 0.92441E-03 Markov E=    -404.5408448     t=   267998.9
Qu      68576 E=     -404.4220788219 steps=  687 RMS= 0.99412E-03 Markov E=    -404.5408507     t=   268001.2
Qu      68577 E=     -404.5408008760 steps=  346 RMS= 0.74147E-03 Markov E=    -404.5408507     t=   268002.1
Qu      68578 E=     -404.5408537081 steps=  575 RMS= 0.85675E-03 Markov E=    -404.5408009     t=   268004.0
Qu      68579 E=     -404.5408045783 steps=  616 RMS= 0.94569E-03 Markov E=    -404.5408537     t=   268006.1
Qu      68580 E=     -404.5408313379 steps=  513 RMS= 0.96739E-03 Markov E=    -404.5408046     t=   268007.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68581  did not converge
Qu      68581 E=   407371.1403048870 steps= 3186 RMS= 0.49796E-02 Markov E=    -404.5408313     t=   268022.1
Qu      68582 E=     -404.5408261762 steps=  503 RMS= 0.94595E-03 Markov E=    -404.5408313     t=   268023.7
Qu      68583 E=     -403.9648410649 steps=  937 RMS= 0.87718E-03 Markov E=    -404.5408262     t=   268027.0
Qu      68584 E=     -404.1933594686 steps=  447 RMS= 0.94256E-03 Markov E=    -403.9648411     t=   268028.3
Qu      68585 E=     -377.8758828072 steps=  501 RMS= 0.81258E-03 Markov E=    -404.1933595     t=   268029.9
Qu      68586 E=     -394.5904309507 steps=  419 RMS= 0.83918E-03 Markov E=    -404.1933595     t=   268031.0
Qu      68587 E=     -390.0920042574 steps=  662 RMS= 0.97722E-03 Markov E=    -404.1933595     t=   268033.2
Qu      68588 E=     -404.1933511351 steps=  334 RMS= 0.82324E-03 Markov E=    -404.1933595     t=   268034.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68589  did not converge
Qu      68589 E=   148051.7290544020 steps=  140 RMS=  109.58     Markov E=    -404.1933511     t=   268035.0
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle61.114 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      68590 E=     -404.2133348154 steps=  421 RMS= 0.99413E-03 Markov E=    -404.1933511     t=   268036.2
Qu      68591 E=     -404.1933354719 steps=  377 RMS= 0.94823E-03 Markov E=    -404.2133348     t=   268037.2
Qu      68592 E=     -395.9314437670 steps=  672 RMS= 0.95082E-03 Markov E=    -404.1933355     t=   268039.6
Qu      68593 E=     -404.1933748624 steps=  482 RMS= 0.79079E-03 Markov E=    -404.1933355     t=   268041.0
Qu      68594 E=     -404.1933754003 steps=  568 RMS= 0.89873E-03 Markov E=    -404.1933749     t=   268042.8
Qu      68595 E=     -404.1933714459 steps=  463 RMS= 0.89394E-03 Markov E=    -404.1933754     t=   268044.2
Qu      68596 E=     -404.1933779526 steps=  534 RMS= 0.85220E-03 Markov E=    -404.1933714     t=   268045.9
Qu      68597 E=     -402.3607050649 steps=  526 RMS= 0.93873E-03 Markov E=    -404.1933780     t=   268047.5
Qu      68598 E=     -392.8321786659 steps=  797 RMS= 0.91530E-03 Markov E=    -404.1933780     t=   268050.3
Qu      68599 E=     -393.6904662673 steps=  783 RMS= 0.76505E-03 Markov E=    -404.1933780     t=   268053.0
Qu      68600 E=     -388.5742292559 steps=  869 RMS= 0.79756E-03 Markov E=    -404.1933780     t=   268056.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      68601 E=     -374.9335131343 steps=  633 RMS= 0.95945E-03 Markov E=    -404.1933780     t=   268058.2
Qu      68602 E=     -391.5320338679 steps= 1195 RMS= 0.82243E-03 Markov E=    -404.1933780     t=   268062.9
Qu      68603 E=     -404.1933698445 steps=  428 RMS= 0.96672E-03 Markov E=    -404.1933780     t=   268064.1
Qu      68604 E=     -396.1669443174 steps=  660 RMS= 0.81298E-03 Markov E=    -404.1933698     t=   268066.3
Qu      68605 E=     -397.2883649568 steps=  349 RMS= 0.99874E-03 Markov E=    -404.1933698     t=   268067.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68606  did not converge
Qu      68606 E=  1871926.5029192850 steps= 7616 RMS= 0.65851E-01 Markov E=    -404.1933698     t=   268101.6
Qu      68607 E=     -404.1933499695 steps=  381 RMS= 0.89325E-03 Markov E=    -404.1933698     t=   268102.7
Qu      68608 E=     -404.1933789188 steps=  610 RMS= 0.95663E-03 Markov E=    -404.1933500     t=   268104.7
Qu      68609 E=     -408.0582801697 steps=  386 RMS= 0.89807E-03 Markov E=    -404.1933789     t=   268105.8
Qu      68610 E=     -403.9873955849 steps=  427 RMS= 0.97160E-03 Markov E=    -408.0582802     t=   268107.0
Qu      68611 E=     -393.9126438147 steps=  673 RMS= 0.86270E-03 Markov E=    -408.0582802     t=   268109.3
Qu      68612 E=     -394.7810938779 steps=  530 RMS= 0.99569E-03 Markov E=    -408.0582802     t=   268110.9
Qu      68613 E=     -379.1797504891 steps=  707 RMS= 0.89535E-03 Markov E=    -408.0582802     t=   268113.1
Qu      68614 E=     -404.2131918835 steps=  626 RMS= 0.95580E-03 Markov E=    -408.0582802     t=   268115.1
Qu      68615 E=     -383.8753732913 steps=  722 RMS= 0.89644E-03 Markov E=    -408.0582802     t=   268117.6
Qu      68616 E=     2928.2459110438 steps=  860 RMS= 0.95955E-03 Markov E=    -408.0582802     t=   268120.6
Qu      68617 E=     -402.6249005720 steps=  766 RMS= 0.77076E-03 Markov E=    -408.0582802     t=   268123.3
Qu      68618 E=     -394.2174344231 steps=  439 RMS= 0.87585E-03 Markov E=    -408.0582802     t=   268124.6
Qu      68619 E=     -404.1930768300 steps=  497 RMS= 0.85288E-03 Markov E=    -408.0582802     t=   268126.1
Qu      68620 E=     -400.1363747149 steps=  437 RMS= 0.96349E-03 Markov E=    -408.0582802     t=   268127.3
Qu      68621 E=     -377.6308236143 steps=  780 RMS= 0.89940E-03 Markov E=    -408.0582802     t=   268130.0
Qu      68622 E=     -399.8120277547 steps=  401 RMS= 0.99410E-03 Markov E=    -408.0582802     t=   268131.1
Qu      68623 E=     -404.1964218923 steps=  602 RMS= 0.83972E-03 Markov E=    -408.0582802     t=   268133.1
Qu      68624 E=     -404.1962598727 steps=  784 RMS= 0.59415E-03 Markov E=    -408.0582802     t=   268135.9
Qu      68625 E=     -408.0582804196 steps=  369 RMS= 0.94826E-03 Markov E=    -408.0582802     t=   268136.9
Qu      68626 E=     -404.1933756824 steps=  497 RMS= 0.86376E-03 Markov E=    -408.0582804     t=   268138.4
Qu      68627 E=     -384.2990863509 steps=  782 RMS= 0.67674E-03 Markov E=    -408.0582804     t=   268141.1
WARNING - Quench   68628  did not converge
Qu      68628 E=  1015622.6037733140 steps=10000 RMS= 0.61778     Markov E=    -408.0582804     t=   268186.9
Qu      68629 E=     -404.1933629186 steps=  450 RMS= 0.89557E-03 Markov E=    -408.0582804     t=   268188.3
Qu      68630 E=     -404.1933746488 steps=  600 RMS= 0.90660E-03 Markov E=    -408.0582804     t=   268190.3
Qu      68631 E=     -408.0582880774 steps=  320 RMS= 0.76444E-03 Markov E=    -408.0582804     t=   268191.1
Qu      68632 E=     -408.6576966045 steps=  343 RMS= 0.67567E-03 Markov E=    -408.0582881     t=   268192.0
Qu      68633 E=     -395.9558217466 steps=  596 RMS= 0.94543E-03 Markov E=    -408.6576966     t=   268193.9
Qu      68634 E=     -384.3056247686 steps=  704 RMS= 0.70233E-03 Markov E=    -408.6576966     t=   268196.3
Qu      68635 E=     -390.6890276043 steps=  814 RMS= 0.91483E-03 Markov E=    -408.6576966     t=   268199.3
Qu      68636 E=     -386.5708116672 steps=  638 RMS= 0.66127E-03 Markov E=    -408.6576966     t=   268201.3
Qu      68637 E=     -388.1590037444 steps=  718 RMS= 0.67162E-03 Markov E=    -408.6576966     t=   268203.7
Qu      68638 E=   146254.3422293992 steps= 4348 RMS= 0.80384E-03 Markov E=    -408.6576966     t=   268222.4
Qu      68639 E=     -385.0532741269 steps=  746 RMS= 0.76014E-03 Markov E=    -408.6576966     t=   268225.0
Qu      68640 E=     -395.7477423798 steps=  855 RMS= 0.97650E-03 Markov E=    -408.6576966     t=   268228.2
Qu      68641 E=     -408.6576628976 steps=  312 RMS= 0.92429E-03 Markov E=    -408.6576966     t=   268229.0
Qu      68642 E=     -404.0162312881 steps=  501 RMS= 0.89346E-03 Markov E=    -408.6576629     t=   268230.5
Qu      68643 E=     -387.1446769809 steps= 1132 RMS= 0.73170E-03 Markov E=    -408.6576629     t=   268234.8
Qu      68644 E=     -408.6576860348 steps=  306 RMS= 0.88619E-03 Markov E=    -408.6576629     t=   268235.6
Qu      68645 E=     -392.2000359747 steps=  950 RMS= 0.63402E-03 Markov E=    -408.6576860     t=   268239.1
Qu      68646 E=     -388.9201040233 steps=  551 RMS= 0.92119E-03 Markov E=    -408.6576860     t=   268240.8
Qu      68647 E=     -386.2119917303 steps=  660 RMS= 0.98341E-03 Markov E=    -408.6576860     t=   268243.0
Qu      68648 E=     -403.9881619447 steps=  652 RMS= 0.83181E-03 Markov E=    -408.6576860     t=   268245.1
Qu      68649 E=     -396.7928072301 steps=  349 RMS= 0.93817E-03 Markov E=    -408.6576860     t=   268246.0
Qu      68650 E=     -408.6576700755 steps=  310 RMS= 0.96712E-03 Markov E=    -408.6576860     t=   268246.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      68651 E=     -379.2834861813 steps=  824 RMS= 0.90853E-03 Markov E=    -408.6576701     t=   268249.8
Qu      68652 E=     -403.9874023955 steps=  526 RMS= 0.98519E-03 Markov E=    -408.6576701     t=   268251.4
Qu      68653 E=     -392.8437542743 steps=  839 RMS= 0.65072E-03 Markov E=    -408.6576701     t=   268254.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68654  did not converge
Qu      68654 E=   580505.8634584689 steps= 7368 RMS= 0.24419E-02 Markov E=    -408.6576701     t=   268287.6
Qu      68655 E=     -397.0249201876 steps=  472 RMS= 0.91240E-03 Markov E=    -408.6576701     t=   268289.0
Qu      68656 E=     -408.6577272658 steps=  622 RMS= 0.99824E-03 Markov E=    -408.6576701     t=   268291.1
Qu      68657 E=     -394.2578321389 steps=  489 RMS= 0.99730E-03 Markov E=    -408.6577273     t=   268292.5
Qu      68658 E=     -403.9874121460 steps=  457 RMS= 0.98829E-03 Markov E=    -408.6577273     t=   268293.9
Qu      68659 E=     -392.4729266423 steps=  663 RMS= 0.93468E-03 Markov E=    -408.6577273     t=   268296.1
Qu      68660 E=     -401.2277041298 steps=  375 RMS= 0.90234E-03 Markov E=    -408.6577273     t=   268297.2
Qu      68661 E=     -390.4861740685 steps=  716 RMS= 0.99834E-03 Markov E=    -408.6577273     t=   268299.7
Qu      68662 E=     -378.1657075493 steps=  727 RMS= 0.84350E-03 Markov E=    -408.6577273     t=   268301.9
Qu      68663 E=     -408.6576721387 steps=  430 RMS= 0.97714E-03 Markov E=    -408.6577273     t=   268303.2
Qu      68664 E=     -396.2652588434 steps=  514 RMS= 0.88965E-03 Markov E=    -408.6576721     t=   268304.7
Qu      68665 E=     -382.3010520201 steps=  855 RMS= 0.85050E-03 Markov E=    -408.6576721     t=   268307.7
Qu      68666 E=     -408.6576792834 steps=  322 RMS= 0.93303E-03 Markov E=    -408.6576721     t=   268308.6
Qu      68667 E=     -403.9874225631 steps=  465 RMS= 0.75559E-03 Markov E=    -408.6576793     t=   268309.9
Qu      68668 E=     -391.2450802344 steps=  417 RMS= 0.96291E-03 Markov E=    -408.6576793     t=   268311.1
Qu      68669 E=     -403.9873896613 steps=  425 RMS= 0.97322E-03 Markov E=    -408.6576793     t=   268312.3
Qu      68670 E=     -408.6576996072 steps=  506 RMS= 0.79889E-03 Markov E=    -408.6576793     t=   268313.8
Qu      68671 E=     -398.8669203509 steps=  346 RMS= 0.90669E-03 Markov E=    -408.6576996     t=   268314.8
Qu      68672 E=     -403.9873859433 steps=  452 RMS= 0.99321E-03 Markov E=    -408.6576996     t=   268316.1
Qu      68673 E=     -403.9874112136 steps=  444 RMS= 0.84933E-03 Markov E=    -408.6576996     t=   268317.3
Qu      68674 E=     -388.0302844674 steps=  625 RMS= 0.75741E-03 Markov E=    -408.6576996     t=   268319.4
Qu      68675 E=     -403.9874099681 steps=  416 RMS= 0.92043E-03 Markov E=    -408.6576996     t=   268320.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68676  did not converge
Qu      68676 E=   407369.4380864879 steps= 6036 RMS= 0.22121E-02 Markov E=    -408.6576996     t=   268348.2
Qu      68677 E=     -396.3588724958 steps=  672 RMS= 0.93362E-03 Markov E=    -408.6576996     t=   268350.4
Qu      68678 E=     -408.6576746030 steps=  359 RMS= 0.99535E-03 Markov E=    -408.6576996     t=   268351.3
Qu      68679 E=     -403.9874123989 steps=  406 RMS= 0.93439E-03 Markov E=    -408.6576746     t=   268352.5
Qu      68680 E=     -408.0582957499 steps=  455 RMS= 0.81321E-03 Markov E=    -408.6576746     t=   268353.8
Qu      68681 E=     -392.4456397283 steps=  662 RMS= 0.74442E-03 Markov E=    -408.0582957     t=   268356.0
Qu      68682 E=     -404.2132196839 steps=  531 RMS= 0.90261E-03 Markov E=    -408.0582957     t=   268357.7
Qu      68683 E=   147608.2040436341 steps= 4496 RMS= 0.94398E-03 Markov E=    -408.0582957     t=   268377.7
Qu      68684 E=     -404.1933682701 steps=  390 RMS= 0.92382E-03 Markov E=    -408.0582957     t=   268378.8
Qu      68685 E=     -400.3570580211 steps=  377 RMS= 0.99818E-03 Markov E=    -404.1933683     t=   268379.8
Qu      68686 E=     -390.1335854862 steps=  589 RMS= 0.87187E-03 Markov E=    -404.1933683     t=   268381.8
Qu      68687 E=     -398.5102239357 steps=  414 RMS= 0.69409E-03 Markov E=    -404.1933683     t=   268383.0
Qu      68688 E=     -404.1933648492 steps=  341 RMS= 0.89520E-03 Markov E=    -404.1933683     t=   268383.9
Qu      68689 E=     -400.1950828483 steps=  468 RMS= 0.97549E-03 Markov E=    -404.1933648     t=   268385.3
Qu      68690 E=     -404.1933686831 steps=  458 RMS= 0.93792E-03 Markov E=    -404.1933648     t=   268386.6
Qu      68691 E=     -404.1933734114 steps=  624 RMS= 0.81674E-03 Markov E=    -404.1933687     t=   268388.7
Qu      68692 E=     -393.0972598272 steps=  578 RMS= 0.93681E-03 Markov E=    -404.1933734     t=   268390.6
Qu      68693 E=     -393.9120726343 steps=  648 RMS= 0.85375E-03 Markov E=    -404.1933734     t=   268392.8
Qu      68694 E=     -400.5444016865 steps=  457 RMS= 0.96860E-03 Markov E=    -404.1933734     t=   268394.1
Qu      68695 E=     -393.3552324332 steps=  428 RMS= 0.89391E-03 Markov E=    -404.1933734     t=   268395.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68696  did not converge
Qu      68696 E=   148686.1906180651 steps= 6268 RMS= 0.50196E-02 Markov E=    -404.1933734     t=   268423.7
Qu      68697 E=     -404.1933587431 steps=  486 RMS= 0.97063E-03 Markov E=    -404.1933734     t=   268425.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68698  did not converge
Qu      68698 E=   557871.8032193057 steps= 5697 RMS= 0.10312E-01 Markov E=    -404.1933587     t=   268451.4
Qu      68699 E=     -404.1933365241 steps=  466 RMS= 0.90520E-03 Markov E=    -404.1933587     t=   268452.8
Qu      68700 E=     -404.1934114707 steps=  531 RMS= 0.91807E-03 Markov E=    -404.1933365     t=   268454.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      68701 E=     -388.6700971622 steps=  646 RMS= 0.98636E-03 Markov E=    -404.1934115     t=   268456.7
Qu      68702 E=     -404.1972154521 steps=  678 RMS= 0.80365E-03 Markov E=    -404.1934115     t=   268459.0
Qu      68703 E=     -401.1744802131 steps=  658 RMS= 0.89222E-03 Markov E=    -404.1972155     t=   268461.2
Qu      68704 E=     -396.1607866221 steps=  683 RMS= 0.92032E-03 Markov E=    -404.1972155     t=   268463.5
WARNING - Quench   68705  did not converge
Qu      68705 E=   971911.2222485276 steps=10000 RMS= 0.39938     Markov E=    -404.1972155     t=   268508.7
Qu      68706 E=     -390.3946659145 steps=  836 RMS= 0.82920E-03 Markov E=    -404.1972155     t=   268511.7
Qu      68707 E=     -404.1933271032 steps=  443 RMS= 0.92222E-03 Markov E=    -404.1972155     t=   268513.0
Qu      68708 E=     -408.0582834385 steps=  531 RMS= 0.98618E-03 Markov E=    -404.1933271     t=   268514.6
Qu      68709 E=     -407.7403079492 steps=  395 RMS= 0.94654E-03 Markov E=    -408.0582834     t=   268515.7
Qu      68710 E=     -397.3140051637 steps=  446 RMS= 0.99866E-03 Markov E=    -407.7403079     t=   268517.0
Qu      68711 E=     -404.5408576932 steps=  526 RMS= 0.99972E-03 Markov E=    -407.7403079     t=   268518.6
Qu      68712 E=     -393.5197007976 steps=  914 RMS= 0.81103E-03 Markov E=    -407.7403079     t=   268522.0
Qu      68713 E=     -390.5784552052 steps=  872 RMS= 0.61360E-03 Markov E=    -407.7403079     t=   268525.0
Qu      68714 E=     -407.7403002959 steps=  389 RMS= 0.90317E-03 Markov E=    -407.7403079     t=   268526.0
Qu      68715 E=     -404.5605138214 steps=  704 RMS= 0.83008E-03 Markov E=    -407.7403003     t=   268528.4
Qu      68716 E=     -382.0090361717 steps=  870 RMS= 0.56344E-03 Markov E=    -407.7403003     t=   268531.4
Qu      68717 E=     -402.3606459880 steps=  557 RMS= 0.99932E-03 Markov E=    -407.7403003     t=   268533.2
Qu      68718 E=     -383.9040829049 steps=  808 RMS= 0.56196E-03 Markov E=    -407.7403003     t=   268536.1
Qu      68719 E=     -397.1360982345 steps=  470 RMS= 0.99820E-03 Markov E=    -407.7403003     t=   268537.5
Qu      68720 E=     -407.7403153214 steps=  419 RMS= 0.80642E-03 Markov E=    -407.7403003     t=   268538.7
Qu      68721 E=     -398.9967489074 steps=  670 RMS= 0.87371E-03 Markov E=    -407.7403153     t=   268541.0
Qu      68722 E=     -397.7083196164 steps=  713 RMS= 0.89347E-03 Markov E=    -407.7403153     t=   268543.5
Qu      68723 E=     -393.7828570952 steps=  687 RMS= 0.83721E-03 Markov E=    -407.7403153     t=   268545.8
Qu      68724 E=     4136.4923391807 steps= 1148 RMS= 0.79988E-03 Markov E=    -407.7403153     t=   268550.1
Qu      68725 E=     -407.7402940756 steps=  512 RMS= 0.92640E-03 Markov E=    -407.7403153     t=   268551.7
Qu      68726 E=     -404.5408375736 steps=  444 RMS= 0.83424E-03 Markov E=    -407.7402941     t=   268553.0
Qu      68727 E=     -407.7403129318 steps=  564 RMS= 0.80666E-03 Markov E=    -407.7402941     t=   268554.8
Qu      68728 E=     -407.7403192720 steps=  356 RMS= 0.94893E-03 Markov E=    -407.7403129     t=   268555.7
Qu      68729 E=     -407.7402866942 steps=  435 RMS= 0.95373E-03 Markov E=    -407.7403193     t=   268557.0
Qu      68730 E=     -404.1933702888 steps=  765 RMS= 0.77435E-03 Markov E=    -407.7402867     t=   268559.7
Qu      68731 E=     -407.7403047023 steps=  358 RMS= 0.84357E-03 Markov E=    -407.7402867     t=   268560.7
Qu      68732 E=     -407.7403133829 steps=  491 RMS= 0.98833E-03 Markov E=    -407.7403047     t=   268562.2
Qu      68733 E=     -404.5464860757 steps=  742 RMS= 0.83765E-03 Markov E=    -407.7403134     t=   268564.8
WARNING - Quench   68734  did not converge
Qu      68734 E=   405175.4301551027 steps=10000 RMS= 0.24860     Markov E=    -407.7403134     t=   268610.3
WARNING - Quench   68735  did not converge
Qu      68735 E=  1014865.7216894940 steps=10000 RMS= 0.16777     Markov E=    -407.7403134     t=   268655.9
Qu      68736 E=     -398.3895569935 steps=  630 RMS= 0.99896E-03 Markov E=    -407.7403134     t=   268657.9
Qu      68737 E=     -383.8673622074 steps=  774 RMS= 0.93382E-03 Markov E=    -407.7403134     t=   268660.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68738  did not converge
Qu      68738 E=   557877.3919258837 steps= 9356 RMS= 0.41323E-02 Markov E=    -407.7403134     t=   268702.7
Qu      68739 E=     -400.9790660442 steps=  837 RMS= 0.74843E-03 Markov E=    -407.7403134     t=   268705.6
WARNING - Quench   68740  did not converge
Qu      68740 E=  1644845.1103443360 steps=10000 RMS=  7.1105     Markov E=    -407.7403134     t=   268750.6
Qu      68741 E=     -407.7403081243 steps=  421 RMS= 0.90229E-03 Markov E=    -407.7403134     t=   268751.8
Qu      68742 E=     -398.9967730601 steps=  682 RMS= 0.74320E-03 Markov E=    -407.7403081     t=   268754.1
Qu      68743 E=     -402.3606819450 steps=  436 RMS= 0.98274E-03 Markov E=    -407.7403081     t=   268755.3
Qu      68744 E=     -407.7402928354 steps=  436 RMS= 0.94694E-03 Markov E=    -407.7403081     t=   268756.5
Qu      68745 E=     -378.9552689115 steps=  788 RMS= 0.93696E-03 Markov E=    -407.7402928     t=   268759.0
Qu      68746 E=     -407.7403167419 steps=  635 RMS= 0.97369E-03 Markov E=    -407.7402928     t=   268761.1
Qu      68747 E=     -403.3520922109 steps=  508 RMS= 0.95149E-03 Markov E=    -407.7403167     t=   268762.7
Qu      68748 E=     -397.3139872123 steps=  406 RMS= 0.92463E-03 Markov E=    -407.7403167     t=   268763.8
Qu      68749 E=     -407.7405458915 steps=  598 RMS= 0.74169E-03 Markov E=    -407.7403167     t=   268765.7
Qu      68750 E=     -404.5603541729 steps=  811 RMS= 0.92541E-03 Markov E=    -407.7405459     t=   268768.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      68751 E=     6604.0980569564 steps= 1268 RMS= 0.86544E-03 Markov E=    -407.7405459     t=   268773.3
Qu      68752 E=     -399.8898019047 steps=  643 RMS= 0.98114E-03 Markov E=    -407.7405459     t=   268775.5
Qu      68753 E=     -380.7148469266 steps=  676 RMS= 0.96999E-03 Markov E=    -407.7405459     t=   268777.7
Qu      68754 E=     -404.5546069333 steps=  726 RMS= 0.93698E-03 Markov E=    -407.7405459     t=   268780.1
Qu      68755 E=     -403.3520749943 steps=  593 RMS= 0.89302E-03 Markov E=    -407.7405459     t=   268782.1
Qu      68756 E=     -395.9361128465 steps=  875 RMS= 0.65982E-03 Markov E=    -407.7405459     t=   268785.2
Qu      68757 E=     -407.7403200146 steps=  428 RMS= 0.88313E-03 Markov E=    -407.7405459     t=   268786.4
Qu      68758 E=     -404.1933710938 steps=  465 RMS= 0.92299E-03 Markov E=    -407.7403200     t=   268787.7
Qu      68759 E=     -398.7304839098 steps=  508 RMS= 0.88435E-03 Markov E=    -407.7403200     t=   268789.3
Qu      68760 E=     -393.1377052258 steps=  470 RMS= 0.94581E-03 Markov E=    -407.7403200     t=   268790.6
Qu      68761 E=     -407.7403006443 steps=  588 RMS= 0.98487E-03 Markov E=    -407.7403200     t=   268792.5
Qu      68762 E=     -405.9741916372 steps=  403 RMS= 0.74796E-03 Markov E=    -407.7403006     t=   268793.6
Qu      68763 E=     -390.2796944069 steps=  770 RMS= 0.65551E-03 Markov E=    -407.7403006     t=   268796.1
Qu      68764 E=     -404.1933596773 steps=  564 RMS= 0.99894E-03 Markov E=    -407.7403006     t=   268797.9
Qu      68765 E=     -403.0251567086 steps=  453 RMS= 0.98000E-03 Markov E=    -407.7403006     t=   268799.2
Qu      68766 E=     -382.6164162971 steps=  539 RMS= 0.87608E-03 Markov E=    -407.7403006     t=   268800.9
Qu      68767 E=     -397.3139853569 steps=  545 RMS= 0.93394E-03 Markov E=    -407.7403006     t=   268802.6
Qu      68768 E=     -404.5408546222 steps=  501 RMS= 0.90731E-03 Markov E=    -407.7403006     t=   268804.1
Qu      68769 E=     -395.4155478597 steps=  488 RMS= 0.83259E-03 Markov E=    -407.7403006     t=   268805.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68770  did not converge
Qu      68770 E=     -388.6018035656 steps=  985 RMS=  1.8038     Markov E=    -407.7403006     t=   268809.2
Qu      68771 E=     -399.2925912561 steps=  450 RMS= 0.81586E-03 Markov E=    -407.7403006     t=   268810.5
Qu      68772 E=     -398.5608065992 steps=  683 RMS= 0.58553E-03 Markov E=    -399.2925913     t=   268812.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      68773 E=     -383.4155434810 steps=  554 RMS= 0.97143E-03 Markov E=    -398.5608066     t=   268814.8
Qu      68774 E=     -381.2584082476 steps=  963 RMS= 0.61257E-03 Markov E=    -398.5608066     t=   268818.4
Qu      68775 E=     -390.9240192052 steps=  558 RMS= 0.87648E-03 Markov E=    -398.5608066     t=   268820.2
Qu      68776 E=     -403.7586231261 steps=  894 RMS= 0.68734E-03 Markov E=    -398.5608066     t=   268823.5
Qu      68777 E=     -403.6932099405 steps=  322 RMS= 0.86514E-03 Markov E=    -403.7586231     t=   268824.3
Qu      68778 E=   147685.1456224587 steps= 3484 RMS= 0.78667E-03 Markov E=    -403.6932099     t=   268839.6
Qu      68779 E=     -403.6932184001 steps=  508 RMS= 0.94355E-03 Markov E=    -403.6932099     t=   268841.1
Qu      68780 E=   147602.9450247511 steps= 3867 RMS= 0.83778E-03 Markov E=    -403.6932184     t=   268858.0
Qu      68781 E=     -403.6932148791 steps=  431 RMS= 0.90576E-03 Markov E=    -403.6932184     t=   268859.2
Qu      68782 E=     -403.6931960190 steps=  416 RMS= 0.72290E-03 Markov E=    -403.6932149     t=   268860.4
Qu      68783 E=     -387.5213035133 steps=  681 RMS= 0.96535E-03 Markov E=    -403.6931960     t=   268862.6
Qu      68784 E=     -403.6931734437 steps=  435 RMS= 0.74043E-03 Markov E=    -403.6931960     t=   268863.9
Qu      68785 E=     -403.6980232570 steps=  729 RMS= 0.93135E-03 Markov E=    -403.6931734     t=   268866.3
Qu      68786 E=     -395.2669441931 steps=  458 RMS= 0.76540E-03 Markov E=    -403.6980233     t=   268867.7
Qu      68787 E=     -400.7660565051 steps=  348 RMS= 0.76601E-03 Markov E=    -403.6980233     t=   268868.6
Qu      68788 E=     -399.7400564981 steps=  592 RMS= 0.99276E-03 Markov E=    -403.6980233     t=   268870.5
Qu      68789 E=     -380.1027928698 steps=  629 RMS= 0.88467E-03 Markov E=    -403.6980233     t=   268872.5
Qu      68790 E=     -403.6932174893 steps=  475 RMS= 0.65802E-03 Markov E=    -403.6980233     t=   268873.9
Qu      68791 E=     -403.6932154539 steps=  407 RMS= 0.95628E-03 Markov E=    -403.6932175     t=   268875.1
Qu      68792 E=     -407.7506341873 steps=  488 RMS= 0.88975E-03 Markov E=    -403.6932155     t=   268876.5
Qu      68793 E=     -403.7125793716 steps=  689 RMS= 0.86104E-03 Markov E=    -407.7506342     t=   268878.9
Qu      68794 E=     -396.3791800755 steps=  918 RMS= 0.97380E-03 Markov E=    -407.7506342     t=   268882.2
WARNING - Quench   68795  did not converge
Qu      68795 E=  1454350.3026304380 steps=10000 RMS= 0.30912     Markov E=    -407.7506342     t=   268927.7
Qu      68796 E=     -396.4267144217 steps=  393 RMS= 0.81847E-03 Markov E=    -407.7506342     t=   268928.8
Qu      68797 E=     -388.5563317269 steps=  780 RMS= 0.97964E-03 Markov E=    -407.7506342     t=   268931.4
Qu      68798 E=     -403.7104496298 steps=  467 RMS= 0.71997E-03 Markov E=    -407.7506342     t=   268932.7
Qu      68799 E=     -403.4994011189 steps=  482 RMS= 0.87520E-03 Markov E=    -407.7506342     t=   268934.2
Qu      68800 E=     -403.7100980308 steps=  550 RMS= 0.94556E-03 Markov E=    -407.7506342     t=   268935.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench   68801  did not converge
Qu      68801 E=  1014864.0477201150 steps=10000 RMS= 0.15110     Markov E=    -407.7506342     t=   268981.4
Qu      68802 E=     -407.7506198886 steps=  342 RMS= 0.95110E-03 Markov E=    -407.7506342     t=   268982.3
Qu      68803 E=     -403.6932119894 steps=  498 RMS= 0.99970E-03 Markov E=    -407.7506199     t=   268983.8
Qu      68804 E=     -396.9381910370 steps=  501 RMS= 0.99237E-03 Markov E=    -407.7506199     t=   268985.3
Qu      68805 E=     -388.6926700727 steps=  538 RMS= 0.87659E-03 Markov E=    -407.7506199     t=   268986.9
Qu      68806 E=     -386.4843906261 steps=  844 RMS= 0.96680E-03 Markov E=    -407.7506199     t=   268989.8
Qu      68807 E=     -403.6932154976 steps=  568 RMS= 0.98171E-03 Markov E=    -407.7506199     t=   268991.6
Qu      68808 E=     -407.7506327740 steps=  539 RMS= 0.83148E-03 Markov E=    -407.7506199     t=   268993.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      68809 E=   147675.2964321746 steps= 3655 RMS= 0.89158E-03 Markov E=    -407.7506328     t=   269009.1
Qu      68810 E=     -394.7384106731 steps=  591 RMS= 0.91400E-03 Markov E=    -407.7506328     t=   269011.0
Qu      68811 E=     -403.6349086530 steps=  777 RMS= 0.96050E-03 Markov E=    -407.7506328     t=   269013.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68812  did not converge
Qu      68812 E=   557885.7245610348 steps= 5022 RMS= 0.15645E-01 Markov E=    -407.7506328     t=   269036.0
Qu      68813 E=     -396.9382013142 steps=  556 RMS= 0.93795E-03 Markov E=    -407.7506328     t=   269037.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68814  did not converge
Qu      68814 E=   557875.9182332876 steps= 5231 RMS= 0.15393E-01 Markov E=    -407.7506328     t=   269061.0
Qu      68815 E=     -397.7603764064 steps=  393 RMS= 0.91224E-03 Markov E=    -407.7506328     t=   269062.1
Qu      68816 E=     -398.0719873334 steps=  765 RMS= 0.68524E-03 Markov E=    -407.7506328     t=   269064.7
Qu      68817 E=     -403.6932239841 steps=  483 RMS= 0.80681E-03 Markov E=    -407.7506328     t=   269066.2
Qu      68818 E=     -378.5346217182 steps=  519 RMS= 0.95399E-03 Markov E=    -407.7506328     t=   269067.7
Qu      68819 E=     -391.4644364978 steps=  549 RMS= 0.90465E-03 Markov E=    -407.7506328     t=   269069.5
Qu      68820 E=     -395.8064784296 steps=  717 RMS= 0.84514E-03 Markov E=    -407.7506328     t=   269071.9
Qu      68821 E=     -407.7505944221 steps=  334 RMS= 0.80941E-03 Markov E=    -407.7506328     t=   269072.7
Qu      68822 E=     -407.7506195627 steps=  456 RMS= 0.94534E-03 Markov E=    -407.7505944     t=   269074.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68823  did not converge
Qu      68823 E=     -391.2511469719 steps=  987 RMS= 0.10306E-01 Markov E=    -407.7506196     t=   269077.7
Qu      68824 E=     -407.7506258599 steps=  431 RMS= 0.91431E-03 Markov E=    -407.7506196     t=   269079.0
Qu      68825 E=     -404.4925740178 steps=  397 RMS= 0.97930E-03 Markov E=    -407.7506259     t=   269080.0
Qu      68826 E=     -407.3792365681 steps=  354 RMS= 0.83755E-03 Markov E=    -407.7506259     t=   269081.0
Qu      68827 E=     -407.1456339208 steps=  524 RMS= 0.94595E-03 Markov E=    -407.3792366     t=   269082.6
Qu      68828 E=     -395.1898478661 steps=  620 RMS= 0.82414E-03 Markov E=    -407.3792366     t=   269084.6
Qu      68829 E=     -403.6059846718 steps=  428 RMS= 0.80404E-03 Markov E=    -407.3792366     t=   269085.8
Qu      68830 E=     -403.6343244512 steps=  570 RMS= 0.99357E-03 Markov E=    -407.3792366     t=   269087.6
Qu      68831 E=     -385.5503232715 steps=  858 RMS= 0.93985E-03 Markov E=    -407.3792366     t=   269090.7
Qu      68832 E=     -407.7669609679 steps=  343 RMS= 0.98702E-03 Markov E=    -407.3792366     t=   269091.6
Qu      68833 E=     -386.6896286994 steps=  568 RMS= 0.68566E-03 Markov E=    -407.7669610     t=   269093.3
Qu      68834 E=     -407.7669494425 steps=  314 RMS= 0.94056E-03 Markov E=    -407.7669610     t=   269094.2
Qu      68835 E=     -396.8299906984 steps=  438 RMS= 0.80230E-03 Markov E=    -407.7669494     t=   269095.4
Qu      68836 E=     -389.1540833473 steps=  549 RMS= 0.73468E-03 Markov E=    -407.7669494     t=   269097.1
Qu      68837 E=     -404.1344154919 steps=  502 RMS= 0.98080E-03 Markov E=    -407.7669494     t=   269098.7
Qu      68838 E=     -396.0538802787 steps=  442 RMS= 0.79311E-03 Markov E=    -407.7669494     t=   269100.0
Qu      68839 E=     -403.6059680639 steps=  497 RMS= 0.84494E-03 Markov E=    -407.7669494     t=   269101.5
Qu      68840 E=     -393.2735613233 steps=  695 RMS= 0.95807E-03 Markov E=    -407.7669494     t=   269103.8
Qu      68841 E=     -395.3055108684 steps=  542 RMS= 0.73843E-03 Markov E=    -407.7669494     t=   269105.5
Qu      68842 E=     -403.5105805872 steps=  564 RMS= 0.90399E-03 Markov E=    -407.7669494     t=   269107.3
Qu      68843 E=     -386.6864216995 steps=  493 RMS= 0.78417E-03 Markov E=    -407.7669494     t=   269108.7
Qu      68844 E=     -407.7669757923 steps=  430 RMS= 0.96941E-03 Markov E=    -407.7669494     t=   269109.9
Qu      68845 E=     -388.0523332240 steps=  821 RMS= 0.77680E-03 Markov E=    -407.7669758     t=   269112.8
Qu      68846 E=     -407.7669716092 steps=  529 RMS= 0.99247E-03 Markov E=    -407.7669758     t=   269114.4
Qu      68847 E=     -382.5279598496 steps=  491 RMS= 0.94641E-03 Markov E=    -407.7669716     t=   269115.9
Qu      68848 E=     -407.7669489482 steps=  351 RMS= 0.95441E-03 Markov E=    -407.7669716     t=   269116.8
Qu      68849 E=     -403.6067859187 steps=  614 RMS= 0.89711E-03 Markov E=    -407.7669489     t=   269118.8
Qu      68850 E=     -400.9814365368 steps=  628 RMS= 0.90774E-03 Markov E=    -407.7669489     t=   269120.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      68851 E=     -407.7669638008 steps=  429 RMS= 0.94620E-03 Markov E=    -407.7669489     t=   269122.1
Qu      68852 E=     -407.7669806990 steps=  784 RMS= 0.67149E-03 Markov E=    -407.7669638     t=   269124.8
Qu      68853 E=     -397.1820621019 steps=  527 RMS= 0.75751E-03 Markov E=    -407.7669807     t=   269126.5
Qu      68854 E=     -391.3158201588 steps=  527 RMS= 0.90237E-03 Markov E=    -407.7669807     t=   269128.1
Qu      68855 E=     -407.1456276486 steps=  360 RMS= 0.95865E-03 Markov E=    -407.7669807     t=   269129.1
Qu      68856 E=     -395.3054845389 steps=  417 RMS= 0.99535E-03 Markov E=    -407.7669807     t=   269130.2
Qu      68857 E=     -396.8299648657 steps=  419 RMS= 0.99925E-03 Markov E=    -407.7669807     t=   269131.4
Qu      68858 E=     -398.9934257121 steps=  468 RMS= 0.85948E-03 Markov E=    -407.7669807     t=   269132.8
Qu      68859 E=     -407.7669499982 steps=  375 RMS= 0.84830E-03 Markov E=    -407.7669807     t=   269133.8
Qu      68860 E=     -390.9573592355 steps=  424 RMS= 0.91796E-03 Markov E=    -407.7669500     t=   269135.0
Qu      68861 E=     -399.0318047026 steps=  446 RMS= 0.94542E-03 Markov E=    -407.7669500     t=   269136.3
Qu      68862 E=     -407.7669671121 steps=  340 RMS= 0.90291E-03 Markov E=    -407.7669500     t=   269137.2
Qu      68863 E=     -400.7339132368 steps=  493 RMS= 0.83424E-03 Markov E=    -407.7669671     t=   269138.7
Qu      68864 E=     -407.7669533724 steps=  385 RMS= 0.89145E-03 Markov E=    -407.7669671     t=   269139.7
Qu      68865 E=     -403.5620316103 steps=  674 RMS= 0.85209E-03 Markov E=    -407.7669534     t=   269141.9
Qu      68866 E=     -390.8369891235 steps=  656 RMS= 0.71758E-03 Markov E=    -407.7669534     t=   269144.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68867  did not converge
Qu      68867 E=     -395.3251419526 steps=  993 RMS= 0.27187E+06 Markov E=    -407.7669534     t=   269147.7
Qu      68868 E=     -385.6271018897 steps=  780 RMS= 0.89683E-03 Markov E=    -407.7669534     t=   269150.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68869  did not converge
Qu      68869 E=  1015627.5308837540 steps= 9051 RMS= 0.67879E-01 Markov E=    -407.7669534     t=   269189.3
Qu      68870 E=     -403.6070541684 steps=  860 RMS= 0.60875E-03 Markov E=    -407.7669534     t=   269192.3
WARNING - Quench   68871  did not converge
Qu      68871 E=   406936.3586774839 steps=10000 RMS= 0.28608E-01 Markov E=    -407.7669534     t=   269237.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68872  did not converge
Qu      68872 E=   557871.7058186959 steps= 4811 RMS= 0.20698E-02 Markov E=    -407.7669534     t=   269258.8
Qu      68873 E=     -398.0228108431 steps=  420 RMS= 0.98750E-03 Markov E=    -407.7669534     t=   269260.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68874  did not converge
Qu      68874 E=   557879.3779897518 steps= 6305 RMS= 0.65009E-02 Markov E=    -407.7669534     t=   269287.8
Qu      68875 E=     -396.8299837335 steps=  442 RMS= 0.87549E-03 Markov E=    -407.7669534     t=   269289.1
Qu      68876 E=     -407.7669660565 steps=  362 RMS= 0.94830E-03 Markov E=    -407.7669534     t=   269290.0
Qu      68877 E=     -403.6057268840 steps=  484 RMS= 0.98717E-03 Markov E=    -407.7669661     t=   269291.4
Qu      68878 E=     -399.4818798514 steps=  397 RMS= 0.99234E-03 Markov E=    -407.7669661     t=   269292.5
Qu      68879 E=     -397.6022647759 steps=  674 RMS= 0.85210E-03 Markov E=    -407.7669661     t=   269294.8
Qu      68880 E=     -400.5526965743 steps=  498 RMS= 0.95422E-03 Markov E=    -407.7669661     t=   269296.3
Qu      68881 E=     -407.7669686272 steps=  316 RMS= 0.70604E-03 Markov E=    -407.7669661     t=   269297.1
Qu      68882 E=     -402.5600686274 steps=  780 RMS= 0.62989E-03 Markov E=    -407.7669686     t=   269299.8
Qu      68883 E=     -394.3624007657 steps=  398 RMS= 0.99647E-03 Markov E=    -407.7669686     t=   269300.9
Qu      68884 E=     -403.6059816739 steps=  483 RMS= 0.91107E-03 Markov E=    -407.7669686     t=   269302.4
Qu      68885 E=     2978.2137529097 steps=  810 RMS= 0.98258E-03 Markov E=    -407.7669686     t=   269305.2
Qu      68886 E=     -407.7670471270 steps=  547 RMS= 0.85240E-03 Markov E=    -407.7669686     t=   269306.9
Qu      68887 E=     -403.6059414565 steps=  587 RMS= 0.98612E-03 Markov E=    -407.7670471     t=   269308.8
Qu      68888 E=     -407.7669745085 steps=  448 RMS= 0.96521E-03 Markov E=    -407.7670471     t=   269310.1
Qu      68889 E=     -403.6059799870 steps=  420 RMS= 0.94588E-03 Markov E=    -407.7669745     t=   269311.3
Qu      68890 E=     -407.7669797192 steps=  443 RMS= 0.93480E-03 Markov E=    -403.6059800     t=   269312.5
Qu      68891 E=     -407.7669575693 steps=  404 RMS= 0.94898E-03 Markov E=    -407.7669797     t=   269313.6
Qu      68892 E=     -396.8630495998 steps=  873 RMS= 0.92028E-03 Markov E=    -407.7669576     t=   269316.7
Qu      68893 E=     -407.7669744075 steps=  480 RMS= 0.97730E-03 Markov E=    -407.7669576     t=   269318.2
Qu      68894 E=     -407.7506295916 steps=  466 RMS= 0.73616E-03 Markov E=    -407.7669744     t=   269319.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68895  did not converge
Qu      68895 E=   418581.5475926686 steps= 5790 RMS= 0.60939E-02 Markov E=    -407.7506296     t=   269345.2
Qu      68896 E=     -403.6932104205 steps=  502 RMS= 0.94715E-03 Markov E=    -407.7506296     t=   269346.8
Qu      68897 E=     -403.7104548875 steps=  477 RMS= 0.74762E-03 Markov E=    -407.7506296     t=   269348.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68898  did not converge
Qu      68898 E=   418581.5475903430 steps= 6077 RMS= 0.61739E-02 Markov E=    -407.7506296     t=   269375.1
Qu      68899 E=     -403.5071816765 steps=  829 RMS= 0.99151E-03 Markov E=    -407.7506296     t=   269378.0
Qu      68900 E=     -399.6328459717 steps=  433 RMS= 0.69330E-03 Markov E=    -407.7506296     t=   269379.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      68901 E=     -392.7519227070 steps=  435 RMS= 0.84336E-03 Markov E=    -407.7506296     t=   269380.5
Qu      68902 E=     -403.2019800817 steps=  615 RMS= 0.82904E-03 Markov E=    -407.7506296     t=   269382.7
Qu      68903 E=     2097.6763454919 steps=  750 RMS= 0.79498E-03 Markov E=    -407.7506296     t=   269385.3
Qu      68904 E=     -407.7669759041 steps=  619 RMS= 0.73535E-03 Markov E=    -407.7506296     t=   269387.3
Qu      68905 E=     -395.3145536947 steps=  430 RMS= 0.92249E-03 Markov E=    -407.7669759     t=   269388.5
Qu      68906 E=     -394.4627374519 steps=  750 RMS= 0.96631E-03 Markov E=    -407.7669759     t=   269391.1
Qu      68907 E=     -403.6059722744 steps=  386 RMS= 0.83983E-03 Markov E=    -407.7669759     t=   269392.1
Qu      68908 E=     -382.4479865821 steps=  865 RMS= 0.96232E-03 Markov E=    -407.7669759     t=   269395.2
Qu      68909 E=     -403.6371574203 steps=  699 RMS= 0.83680E-03 Markov E=    -407.7669759     t=   269397.5
Qu      68910 E=     -403.6059754904 steps=  442 RMS= 0.80691E-03 Markov E=    -407.7669759     t=   269398.8
Qu      68911 E=     -407.7669265822 steps=  361 RMS= 0.96788E-03 Markov E=    -407.7669759     t=   269399.8
Qu      68912 E=     -407.7669738637 steps=  480 RMS= 0.73737E-03 Markov E=    -407.7669266     t=   269401.2
Qu      68913 E=     -396.3588008564 steps=  709 RMS= 0.92289E-03 Markov E=    -407.7669739     t=   269403.7
Qu      68914 E=     -393.7534080023 steps=  796 RMS= 0.69247E-03 Markov E=    -407.7669739     t=   269406.5
Qu      68915 E=     -407.7506178970 steps=  335 RMS= 0.99473E-03 Markov E=    -407.7669739     t=   269407.4
Qu      68916 E=     -407.7506253136 steps=  414 RMS= 0.92597E-03 Markov E=    -407.7506179     t=   269408.5
Qu      68917 E=     -403.3738420074 steps=  742 RMS= 0.96414E-03 Markov E=    -407.7506253     t=   269411.1
Qu      68918 E=     -392.4016289536 steps=  844 RMS= 0.97801E-03 Markov E=    -407.7506253     t=   269414.0
Qu      68919 E=     -401.0869616669 steps=  432 RMS= 0.96486E-03 Markov E=    -407.7506253     t=   269415.2
WARNING - Quench   68920  did not converge
Qu      68920 E=   971441.8617046934 steps=10000 RMS= 0.33575E-01 Markov E=    -407.7506253     t=   269459.7
Qu      68921 E=     -403.7104162112 steps=  635 RMS= 0.98704E-03 Markov E=    -407.7506253     t=   269461.8
Qu      68922 E=     -389.9468716896 steps=  528 RMS= 0.97586E-03 Markov E=    -407.7506253     t=   269463.4
Qu      68923 E=     -407.7506313371 steps=  380 RMS= 0.97133E-03 Markov E=    -407.7506253     t=   269464.4
Qu      68924 E=     -403.7104392292 steps=  693 RMS= 0.83814E-03 Markov E=    -407.7506313     t=   269466.8
Qu      68925 E=     -407.7506300596 steps=  364 RMS= 0.83609E-03 Markov E=    -407.7506313     t=   269467.8
Qu      68926 E=     -403.7075136688 steps=  540 RMS= 0.96257E-03 Markov E=    -407.7506301     t=   269469.5
Qu      68927 E=     -403.6932052231 steps=  494 RMS= 0.97494E-03 Markov E=    -407.7506301     t=   269471.0
Qu      68928 E=     -390.1110042502 steps=  638 RMS= 0.82530E-03 Markov E=    -407.7506301     t=   269473.1
Qu      68929 E=     -407.7506189052 steps=  321 RMS= 0.98760E-03 Markov E=    -407.7506301     t=   269473.9
Qu      68930 E=     -403.7104462682 steps=  506 RMS= 0.85720E-03 Markov E=    -407.7506189     t=   269475.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68931  did not converge
Qu      68931 E=     -398.2607644927 steps=  985 RMS=  4.1490     Markov E=    -407.7506189     t=   269479.1
Qu      68932 E=     -403.6932173337 steps=  477 RMS= 0.95575E-03 Markov E=    -407.7506189     t=   269480.5
Qu      68933 E=     -407.7506023484 steps=  384 RMS= 0.96381E-03 Markov E=    -407.7506189     t=   269481.5
Qu      68934 E=     -403.6951671165 steps=  680 RMS= 0.77379E-03 Markov E=    -407.7506023     t=   269483.8
Qu      68935 E=     -403.6932066274 steps=  347 RMS= 0.94849E-03 Markov E=    -403.6951671     t=   269484.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68936  did not converge
Qu      68936 E=   558250.2590057903 steps= 9024 RMS= 0.19428E-02 Markov E=    -403.6932066     t=   269524.6
Qu      68937 E=     -399.6328521326 steps=  374 RMS= 0.88427E-03 Markov E=    -403.6932066     t=   269525.6
Qu      68938 E=     -396.1825613588 steps=  554 RMS= 0.89155E-03 Markov E=    -403.6932066     t=   269527.3
Qu      68939 E=     -403.6931927664 steps=  364 RMS= 0.84293E-03 Markov E=    -403.6932066     t=   269528.3
Qu      68940 E=     -389.4859876589 steps=  616 RMS= 0.97233E-03 Markov E=    -403.6931928     t=   269530.3
Qu      68941 E=     -403.6931985336 steps=  359 RMS= 0.98947E-03 Markov E=    -403.6931928     t=   269531.3
Qu      68942 E=     -407.7506299517 steps=  464 RMS= 0.92937E-03 Markov E=    -403.6931985     t=   269532.7
Qu      68943 E=     -394.0285604348 steps=  620 RMS= 0.98690E-03 Markov E=    -407.7506300     t=   269534.7
Qu      68944 E=     -407.7505734202 steps=  283 RMS= 0.92893E-03 Markov E=    -407.7506300     t=   269535.4
Qu      68945 E=     -407.3792359438 steps=  416 RMS= 0.89861E-03 Markov E=    -407.7505734     t=   269536.5
Qu      68946 E=     -403.4994044136 steps=  486 RMS= 0.95012E-03 Markov E=    -407.3792359     t=   269538.0
Qu      68947 E=     -403.6059713240 steps=  436 RMS= 0.91955E-03 Markov E=    -407.3792359     t=   269539.3
Qu      68948 E=     -396.9219695741 steps=  521 RMS= 0.69938E-03 Markov E=    -407.3792359     t=   269540.9
Qu      68949 E=     -403.6059783551 steps=  453 RMS= 0.99013E-03 Markov E=    -407.3792359     t=   269542.2
Qu      68950 E=     -380.3314601270 steps=  734 RMS= 0.88402E-03 Markov E=    -407.3792359     t=   269544.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      68951 E=     -407.7669403151 steps=  342 RMS= 0.95834E-03 Markov E=    -407.3792359     t=   269545.6
Qu      68952 E=     -400.1161360994 steps=  614 RMS= 0.87039E-03 Markov E=    -407.7669403     t=   269547.6
Qu      68953 E=     -407.7669586825 steps=  454 RMS= 0.96257E-03 Markov E=    -407.7669403     t=   269548.9
Qu      68954 E=     -407.7669823785 steps=  388 RMS= 0.82275E-03 Markov E=    -407.7669587     t=   269550.0
Qu      68955 E=     -402.2856293826 steps=  461 RMS= 0.94189E-03 Markov E=    -407.7669824     t=   269551.3
Qu      68956 E=     -407.7669723643 steps=  331 RMS= 0.84402E-03 Markov E=    -407.7669824     t=   269552.1
Qu      68957 E=     -395.2662644179 steps=  418 RMS= 0.82702E-03 Markov E=    -407.7669724     t=   269553.3
Qu      68958 E=     -407.3792283451 steps=  507 RMS= 0.97645E-03 Markov E=    -407.7669724     t=   269554.8
Qu      68959 E=     -407.3792234617 steps=  364 RMS= 0.87578E-03 Markov E=    -407.3792283     t=   269555.8
Qu      68960 E=     -403.6059833477 steps=  392 RMS= 0.82980E-03 Markov E=    -407.3792235     t=   269556.9
Qu      68961 E=     -399.6328494929 steps=  520 RMS= 0.93518E-03 Markov E=    -407.3792235     t=   269558.4
Qu      68962 E=     -388.6570354582 steps=  600 RMS= 0.99812E-03 Markov E=    -407.3792235     t=   269560.3
Qu      68963 E=     -403.6294812140 steps=  520 RMS= 0.94175E-03 Markov E=    -407.3792235     t=   269561.9
Qu      68964 E=     -407.7669483417 steps=  368 RMS= 0.86440E-03 Markov E=    -407.3792235     t=   269562.9
Qu      68965 E=     -386.7324244446 steps=  647 RMS= 0.93584E-03 Markov E=    -407.7669483     t=   269565.0
Qu      68966 E=     -398.2025301256 steps=  620 RMS= 0.99449E-03 Markov E=    -407.7669483     t=   269567.0
Qu      68967 E=     -383.2749793168 steps=  818 RMS= 0.45484E-03 Markov E=    -407.7669483     t=   269569.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68968  did not converge
Qu      68968 E=   557876.2418433566 steps= 4945 RMS= 0.27302E-01 Markov E=    -407.7669483     t=   269591.8
Qu      68969 E=     -403.6059852450 steps=  423 RMS= 0.93135E-03 Markov E=    -407.7669483     t=   269593.0
Qu      68970 E=     -407.7669732247 steps=  400 RMS= 0.92485E-03 Markov E=    -407.7669483     t=   269594.1
Qu      68971 E=     -403.6059885679 steps=  601 RMS= 0.85752E-03 Markov E=    -407.7669732     t=   269596.1
Qu      68972 E=     -407.7669738401 steps=  410 RMS= 0.97675E-03 Markov E=    -407.7669732     t=   269597.2
Qu      68973 E=     -376.2948041855 steps=  674 RMS= 0.96300E-03 Markov E=    -407.7669738     t=   269599.4
Qu      68974 E=     -403.6059896101 steps=  458 RMS= 0.90275E-03 Markov E=    -407.7669738     t=   269600.7
Qu      68975 E=     -398.5126469493 steps=  807 RMS= 0.76155E-03 Markov E=    -407.7669738     t=   269603.4
Qu      68976 E=     -407.7669742937 steps=  479 RMS= 0.72508E-03 Markov E=    -407.7669738     t=   269604.8
Qu      68977 E=     -382.8717923298 steps=  611 RMS= 0.56421E-03 Markov E=    -407.7669743     t=   269606.8
Qu      68978 E=     -400.5526934983 steps=  502 RMS= 0.99669E-03 Markov E=    -407.7669743     t=   269608.3
Qu      68979 E=     -389.7823868537 steps=  492 RMS= 0.97245E-03 Markov E=    -407.7669743     t=   269609.7
Qu      68980 E=     -403.6059697384 steps=  425 RMS= 0.97958E-03 Markov E=    -407.7669743     t=   269610.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68981  did not converge
Qu      68981 E=   418578.3689729109 steps= 4764 RMS= 0.16681E-02 Markov E=    -407.7669743     t=   269632.1
Qu      68982 E=     -407.7669636757 steps=  422 RMS= 0.99904E-03 Markov E=    -407.7669743     t=   269633.3
Qu      68983 E=     -405.4047777873 steps=  371 RMS= 0.94161E-03 Markov E=    -407.7669637     t=   269634.3
Qu      68984 E=     -407.7669608218 steps=  393 RMS= 0.83427E-03 Markov E=    -407.7669637     t=   269635.4
Qu      68985 E=     -387.6993549511 steps= 1070 RMS= 0.64654E-03 Markov E=    -407.7669608     t=   269639.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68986  did not converge
Qu      68986 E=   414861.5595039799 steps= 6160 RMS= 0.27631E-02 Markov E=    -407.7669608     t=   269666.9
Qu      68987 E=     -398.9934317554 steps=  434 RMS= 0.98292E-03 Markov E=    -407.7669608     t=   269668.2
Qu      68988 E=     -403.6089221717 steps=  566 RMS= 0.66379E-03 Markov E=    -407.7669608     t=   269669.9
Qu      68989 E=     -403.6059669296 steps=  412 RMS= 0.92393E-03 Markov E=    -407.7669608     t=   269671.1
Qu      68990 E=     -397.8834723529 steps=  792 RMS= 0.94841E-03 Markov E=    -407.7669608     t=   269673.8
Qu      68991 E=     -407.7669781525 steps=  496 RMS= 0.88656E-03 Markov E=    -407.7669608     t=   269675.3
Qu      68992 E=     -403.6059690720 steps=  396 RMS= 0.98218E-03 Markov E=    -407.7669782     t=   269676.4
Qu      68993 E=     -397.1820734606 steps=  476 RMS= 0.89347E-03 Markov E=    -407.7669782     t=   269677.8
Qu      68994 E=     -407.7669612145 steps=  313 RMS= 0.96516E-03 Markov E=    -407.7669782     t=   269678.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68995  did not converge
Qu      68995 E=   557880.6886379569 steps= 5718 RMS= 0.13784E-01 Markov E=    -407.7669612     t=   269704.3
Qu      68996 E=     -407.7669729705 steps=  392 RMS= 0.97819E-03 Markov E=    -407.7669612     t=   269705.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   68997  did not converge
Qu      68997 E=   407367.2067174602 steps= 7621 RMS= 0.10010E-01 Markov E=    -407.7669730     t=   269739.8
Qu      68998 E=     2100.3398232000 steps=  951 RMS= 0.86807E-03 Markov E=    -407.7669730     t=   269743.3
Qu      68999 E=     -397.6403901486 steps=  405 RMS= 0.98032E-03 Markov E=    -407.7669730     t=   269744.4
Qu      69000 E=     -395.1687425315 steps=  751 RMS= 0.97414E-03 Markov E=    -407.7669730     t=   269747.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      69001 E=     -407.7669539028 steps=  313 RMS= 0.86749E-03 Markov E=    -407.7669730     t=   269747.9
Qu      69002 E=     -395.6671539641 steps=  455 RMS= 0.98518E-03 Markov E=    -407.7669539     t=   269749.2
Qu      69003 E=     -407.7669702664 steps=  279 RMS= 0.86853E-03 Markov E=    -407.7669539     t=   269749.9
Qu      69004 E=     -390.6755273418 steps=  454 RMS= 0.96477E-03 Markov E=    -407.7669703     t=   269751.2
Qu      69005 E=     -387.0577228146 steps=  753 RMS= 0.82402E-03 Markov E=    -407.7669703     t=   269753.8
Qu      69006 E=     -403.6057326119 steps=  507 RMS= 0.99663E-03 Markov E=    -407.7669703     t=   269755.3
Qu      69007 E=     -403.6059810829 steps=  404 RMS= 0.80537E-03 Markov E=    -403.6057326     t=   269756.4
Qu      69008 E=     -377.7913742091 steps=  954 RMS= 0.89033E-03 Markov E=    -403.6059811     t=   269759.5
Qu      69009 E=     -403.6058967342 steps=  320 RMS= 0.96495E-03 Markov E=    -403.6059811     t=   269760.4
Qu      69010 E=     -403.6059757947 steps=  493 RMS= 0.87467E-03 Markov E=    -403.6058967     t=   269761.8
Qu      69011 E=     -398.2636018930 steps=  810 RMS= 0.94077E-03 Markov E=    -403.6059758     t=   269764.6
Qu      69012 E=     -403.6173458274 steps=  742 RMS= 0.78020E-03 Markov E=    -403.6059758     t=   269767.1
Qu      69013 E=     -402.2856504973 steps=  514 RMS= 0.74471E-03 Markov E=    -403.6173458     t=   269768.7
Qu      69014 E=     -407.7669690364 steps=  370 RMS= 0.89992E-03 Markov E=    -403.6173458     t=   269769.7
Qu      69015 E=     -407.1456287326 steps=  494 RMS= 0.95139E-03 Markov E=    -407.7669690     t=   269771.2
Qu      69016 E=     -407.7669583700 steps=  336 RMS= 0.98369E-03 Markov E=    -407.7669690     t=   269772.0
Qu      69017 E=     -407.7669672063 steps=  362 RMS= 0.84371E-03 Markov E=    -407.7669584     t=   269773.0
Qu      69018 E=     -407.1456268040 steps=  375 RMS= 0.94152E-03 Markov E=    -407.7669672     t=   269774.0
Qu      69019 E=     -391.0967174710 steps=  581 RMS= 0.97154E-03 Markov E=    -407.7669672     t=   269775.9
Qu      69020 E=     -384.2160952405 steps=  810 RMS= 0.95455E-03 Markov E=    -407.7669672     t=   269778.7
Qu      69021 E=     -372.1009760963 steps=  632 RMS= 0.91996E-03 Markov E=    -407.7669672     t=   269780.7
Qu      69022 E=     -403.6059872581 steps=  505 RMS= 0.88984E-03 Markov E=    -407.7669672     t=   269782.3
Qu      69023 E=     -403.6059591713 steps=  429 RMS= 0.92533E-03 Markov E=    -407.7669672     t=   269783.5
Qu      69024 E=     -391.0874380958 steps=  482 RMS= 0.85018E-03 Markov E=    -407.7669672     t=   269784.9
Qu      69025 E=     -403.6059672540 steps=  702 RMS= 0.97319E-03 Markov E=    -407.7669672     t=   269787.3
Qu      69026 E=     -396.8626591983 steps=  522 RMS= 0.96175E-03 Markov E=    -407.7669672     t=   269788.9
Qu      69027 E=     -403.6059824379 steps=  649 RMS= 0.95525E-03 Markov E=    -407.7669672     t=   269791.1
Qu      69028 E=     -395.7783636670 steps=  654 RMS= 0.93575E-03 Markov E=    -407.7669672     t=   269793.3
WARNING - Quench   69029  did not converge
Qu      69029 E=  1014866.6304373220 steps=10000 RMS=  13.809     Markov E=    -407.7669672     t=   269837.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69030  did not converge
Qu      69030 E=   557879.6179567904 steps= 6960 RMS= 0.43737E-02 Markov E=    -407.7669672     t=   269875.9
Qu      69031 E=     -403.6060184364 steps=  722 RMS= 0.89027E-03 Markov E=    -407.7669672     t=   269878.8
Qu      69032 E=     -396.8879796601 steps=  421 RMS= 0.90322E-03 Markov E=    -403.6060184     t=   269880.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69033  did not converge
Qu      69033 E=   557873.8071546120 steps= 6300 RMS= 0.19872E-01 Markov E=    -403.6060184     t=   269914.5
Qu      69034 E=     -397.0126636737 steps=  414 RMS= 0.97061E-03 Markov E=    -403.6060184     t=   269915.8
Qu      69035 E=     -407.7669500607 steps=  460 RMS= 0.93753E-03 Markov E=    -403.6060184     t=   269917.3
Qu      69036 E=     -403.6059745317 steps=  444 RMS= 0.99133E-03 Markov E=    -407.7669501     t=   269918.7
Qu      69037 E=     -407.1456164587 steps=  399 RMS= 0.95078E-03 Markov E=    -407.7669501     t=   269919.9
Qu      69038 E=     -403.0031168229 steps=  592 RMS= 0.94217E-03 Markov E=    -407.1456165     t=   269922.0
Qu      69039 E=     -395.9113213543 steps=  700 RMS= 0.92648E-03 Markov E=    -407.1456165     t=   269924.8
Qu      69040 E=     -402.9972355037 steps=  571 RMS= 0.95734E-03 Markov E=    -407.1456165     t=   269926.9
Qu      69041 E=     -393.2963817936 steps=  604 RMS= 0.96482E-03 Markov E=    -407.1456165     t=   269929.1
Qu      69042 E=     -394.5561005100 steps=  453 RMS= 0.92566E-03 Markov E=    -407.1456165     t=   269930.6
Qu      69043 E=     -407.1456143561 steps=  312 RMS= 0.80036E-03 Markov E=    -407.1456165     t=   269931.4
Qu      69044 E=     -402.9972575715 steps=  395 RMS= 0.97200E-03 Markov E=    -407.1456144     t=   269932.6
Qu      69045 E=     -402.9972628220 steps=  519 RMS= 0.94521E-03 Markov E=    -407.1456144     t=   269934.4
Qu      69046 E=     -402.9972622062 steps=  442 RMS= 0.97765E-03 Markov E=    -407.1456144     t=   269935.9
Qu      69047 E=     -389.1551161591 steps=  781 RMS= 0.85124E-03 Markov E=    -407.1456144     t=   269939.1
Qu      69048 E=     -392.8037330497 steps=  470 RMS= 0.89020E-03 Markov E=    -407.1456144     t=   269940.6
Qu      69049 E=     -402.8337054945 steps=  406 RMS= 0.91966E-03 Markov E=    -407.1456144     t=   269941.8
Qu      69050 E=     -402.9972560944 steps=  436 RMS= 0.83708E-03 Markov E=    -407.1456144     t=   269943.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      69051 E=     -384.4702963842 steps=  756 RMS= 0.58212E-03 Markov E=    -407.1456144     t=   269946.2
Qu      69052 E=     -407.1456219202 steps=  394 RMS= 0.96268E-03 Markov E=    -407.1456144     t=   269947.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69053  did not converge
Qu      69053 E=   407369.3077937229 steps= 7328 RMS= 0.33408E-02 Markov E=    -407.1456219     t=   269987.2
Qu      69054 E=     -407.7669565872 steps=  382 RMS= 0.96086E-03 Markov E=    -407.1456219     t=   269988.3
Qu      69055 E=     -405.4047921348 steps=  422 RMS= 0.59086E-03 Markov E=    -407.7669566     t=   269989.6
Qu      69056 E=     -403.6059677215 steps=  416 RMS= 0.78987E-03 Markov E=    -407.7669566     t=   269990.9
Qu      69057 E=     -403.6059775672 steps=  485 RMS= 0.95230E-03 Markov E=    -407.7669566     t=   269992.5
Qu      69058 E=     -403.6059737723 steps=  470 RMS= 0.72556E-03 Markov E=    -407.7669566     t=   269994.0
Qu      69059 E=     -407.3792303626 steps=  359 RMS= 0.88602E-03 Markov E=    -407.7669566     t=   269995.1
Qu      69060 E=     -407.3791839406 steps=  304 RMS= 0.88908E-03 Markov E=    -407.3792304     t=   269995.9
Qu      69061 E=     -403.8285094926 steps=  422 RMS= 0.90291E-03 Markov E=    -407.3791839     t=   269997.2
Qu      69062 E=     -393.2365030102 steps=  730 RMS= 0.82854E-03 Markov E=    -407.3791839     t=   270000.1
Qu      69063 E=     -392.0174706997 steps=  517 RMS= 0.93304E-03 Markov E=    -407.3791839     t=   270001.8
Qu      69064 E=     -403.6057642956 steps=  417 RMS= 0.92819E-03 Markov E=    -407.3791839     t=   270003.1
Qu      69065 E=     -403.6059783939 steps=  454 RMS= 0.93122E-03 Markov E=    -407.3791839     t=   270004.5
Qu      69066 E=     -407.7670477582 steps=  618 RMS= 0.84914E-03 Markov E=    -407.3791839     t=   270006.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69067  did not converge
Qu      69067 E=   557882.0517173276 steps= 5253 RMS= 0.11023E-01 Markov E=    -407.7670478     t=   270035.0
Qu      69068 E=     -407.7669445311 steps=  333 RMS= 0.97328E-03 Markov E=    -407.7670478     t=   270036.0
Qu      69069 E=     -407.7670334487 steps=  457 RMS= 0.83090E-03 Markov E=    -407.7669445     t=   270037.4
Qu      69070 E=     -403.6059739563 steps=  470 RMS= 0.99360E-03 Markov E=    -407.7670334     t=   270038.9
Qu      69071 E=     -403.6292607770 steps=  643 RMS= 0.94345E-03 Markov E=    -407.7670334     t=   270041.3
Qu      69072 E=     -407.7669326595 steps=  498 RMS= 0.97702E-03 Markov E=    -407.7670334     t=   270043.0
Qu      69073 E=     -407.7669653923 steps=  410 RMS= 0.92951E-03 Markov E=    -407.7669327     t=   270044.3
Qu      69074 E=     -407.7669682613 steps=  438 RMS= 0.90957E-03 Markov E=    -407.7669654     t=   270045.6
Qu      69075 E=     2095.5345503065 steps=  694 RMS= 0.98930E-03 Markov E=    -407.7669683     t=   270048.3
Qu      69076 E=     -395.2662905979 steps=  504 RMS= 0.97932E-03 Markov E=    -407.7669683     t=   270050.1
Qu      69077 E=     -407.3792281460 steps=  410 RMS= 0.96648E-03 Markov E=    -407.7669683     t=   270051.3
Qu      69078 E=     -395.2662774647 steps=  439 RMS= 0.95048E-03 Markov E=    -407.7669683     t=   270052.7
Qu      69079 E=     -397.4431087329 steps=  586 RMS= 0.93396E-03 Markov E=    -407.7669683     t=   270054.8
Qu      69080 E=     -407.7669737331 steps=  318 RMS= 0.92281E-03 Markov E=    -407.7669683     t=   270055.7
Qu      69081 E=     -407.7669734054 steps=  515 RMS= 0.94351E-03 Markov E=    -407.7669737     t=   270057.4
Qu      69082 E=     -407.7669705755 steps=  528 RMS= 0.88916E-03 Markov E=    -407.7669734     t=   270059.2
Qu      69083 E=     -400.5526914158 steps=  608 RMS= 0.71154E-03 Markov E=    -407.7669706     t=   270061.6
Qu      69084 E=     -403.6059680370 steps=  550 RMS= 0.88381E-03 Markov E=    -407.7669706     t=   270063.5
Qu      69085 E=     -403.6065389356 steps=  520 RMS= 0.94633E-03 Markov E=    -407.7669706     t=   270065.3
Qu      69086 E=     -371.6278973581 steps= 1205 RMS= 0.98228E-03 Markov E=    -407.7669706     t=   270070.9
Qu      69087 E=     -403.6059648883 steps=  449 RMS= 0.98746E-03 Markov E=    -407.7669706     t=   270072.3
Qu      69088 E=     -407.7669649827 steps=  377 RMS= 0.95094E-03 Markov E=    -407.7669706     t=   270073.4
Qu      69089 E=     -407.7669682812 steps=  386 RMS= 0.89865E-03 Markov E=    -407.7669650     t=   270074.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69090  did not converge
Qu      69090 E=   557873.2258222074 steps= 4201 RMS= 0.21268E-01 Markov E=    -407.7669683     t=   270097.2
Qu      69091 E=     -384.2339311226 steps=  992 RMS= 0.62203E-03 Markov E=    -407.7669683     t=   270101.5
Qu      69092 E=     -388.0292492780 steps=  816 RMS= 0.98083E-03 Markov E=    -407.7669683     t=   270104.8
Qu      69093 E=     -397.8684723595 steps=  502 RMS= 0.98426E-03 Markov E=    -407.7669683     t=   270106.4
Qu      69094 E=     -407.7669556026 steps=  308 RMS= 0.82801E-03 Markov E=    -407.7669683     t=   270107.3
Qu      69095 E=     -407.7669550873 steps=  302 RMS= 0.88440E-03 Markov E=    -407.7669556     t=   270108.1
Qu      69096 E=     -403.6059818870 steps=  418 RMS= 0.97128E-03 Markov E=    -407.7669551     t=   270109.4
Qu      69097 E=     -403.6059822255 steps=  449 RMS= 0.92303E-03 Markov E=    -407.7669551     t=   270110.8
Qu      69098 E=     -391.3642944321 steps=  439 RMS= 0.94523E-03 Markov E=    -407.7669551     t=   270112.1
Qu      69099 E=     -403.6113814122 steps=  588 RMS= 0.95639E-03 Markov E=    -407.7669551     t=   270114.3
Qu      69100 E=     -403.5106077491 steps=  488 RMS= 0.99629E-03 Markov E=    -407.7669551     t=   270115.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      69101 E=     -399.6328558232 steps=  507 RMS= 0.76702E-03 Markov E=    -407.7669551     t=   270117.7
Qu      69102 E=     -407.7669641588 steps=  391 RMS= 0.87028E-03 Markov E=    -407.7669551     t=   270118.9
Qu      69103 E=     -407.7669588572 steps=  369 RMS= 0.98700E-03 Markov E=    -407.7669642     t=   270119.9
Qu      69104 E=     -407.7669592666 steps=  346 RMS= 0.91591E-03 Markov E=    -407.7669589     t=   270120.9
Qu      69105 E=     -396.3544085943 steps=  446 RMS= 0.69830E-03 Markov E=    -407.7669593     t=   270122.3
Qu      69106 E=     -403.6059208941 steps=  505 RMS= 0.98962E-03 Markov E=    -407.7669593     t=   270124.0
Qu      69107 E=     -403.6059297279 steps=  564 RMS= 0.90695E-03 Markov E=    -407.7669593     t=   270126.1
Qu      69108 E=     -390.3264479883 steps=  772 RMS= 0.89563E-03 Markov E=    -407.7669593     t=   270129.2
Qu      69109 E=     -407.7669562658 steps=  323 RMS= 0.94343E-03 Markov E=    -407.7669593     t=   270130.1
Qu      69110 E=     -407.7669722869 steps=  334 RMS= 0.85523E-03 Markov E=    -407.7669563     t=   270131.1
Qu      69111 E=     -403.5648199288 steps=  622 RMS= 0.89418E-03 Markov E=    -407.7669723     t=   270133.4
Qu      69112 E=     -389.8436680842 steps=  542 RMS= 0.77965E-03 Markov E=    -407.7669723     t=   270135.3
Qu      69113 E=     -407.7506100356 steps=  328 RMS= 0.87071E-03 Markov E=    -407.7669723     t=   270136.3
Qu      69114 E=     -398.8776969295 steps=  500 RMS= 0.75908E-03 Markov E=    -407.7506100     t=   270138.0
Qu      69115 E=     -403.6932187638 steps=  541 RMS= 0.86869E-03 Markov E=    -407.7506100     t=   270139.9
Qu      69116 E=     -398.8869748011 steps=  718 RMS= 0.85999E-03 Markov E=    -407.7506100     t=   270142.8
Qu      69117 E=     -403.7104225267 steps=  448 RMS= 0.98915E-03 Markov E=    -407.7506100     t=   270144.2
WARNING - Quench   69118  did not converge
Qu      69118 E=  1740590.5237808080 steps=10000 RMS=  1.2082     Markov E=    -407.7506100     t=   270198.2
Qu      69119 E=     -407.7506284129 steps=  377 RMS= 0.95460E-03 Markov E=    -407.7506100     t=   270199.3
Qu      69120 E=     -407.7506160678 steps=  340 RMS= 0.68306E-03 Markov E=    -407.7506284     t=   270200.2
Qu      69121 E=   147675.2964468937 steps= 4053 RMS= 0.99574E-03 Markov E=    -407.7506161     t=   270221.5
Qu      69122 E=     -407.7506253862 steps=  365 RMS= 0.94257E-03 Markov E=    -407.7506161     t=   270222.6
Qu      69123 E=     -407.7506237961 steps=  334 RMS= 0.84080E-03 Markov E=    -407.7506254     t=   270223.5
Qu      69124 E=     -385.0366323576 steps=  604 RMS= 0.93824E-03 Markov E=    -407.7506238     t=   270225.7
Qu      69125 E=     -407.7506252496 steps=  413 RMS= 0.89739E-03 Markov E=    -407.7506238     t=   270226.9
Qu      69126 E=     -407.7506235194 steps=  347 RMS= 0.99254E-03 Markov E=    -407.7506252     t=   270227.9
Qu      69127 E=     -407.7506190346 steps=  422 RMS= 0.80076E-03 Markov E=    -407.7506235     t=   270229.2
Qu      69128 E=     -399.5629138815 steps=  367 RMS= 0.99358E-03 Markov E=    -407.7506190     t=   270230.3
Qu      69129 E=     -403.6953928421 steps=  479 RMS= 0.98878E-03 Markov E=    -407.7506190     t=   270231.9
Qu      69130 E=     -407.7506423032 steps=  642 RMS= 0.78989E-03 Markov E=    -407.7506190     t=   270234.3
Qu      69131 E=     -403.7104577987 steps=  559 RMS= 0.99758E-03 Markov E=    -407.7506423     t=   270236.3
Qu      69132 E=     -403.7104480588 steps=  466 RMS= 0.79330E-03 Markov E=    -407.7506423     t=   270237.9
Qu      69133 E=     -403.0369863474 steps=  472 RMS= 0.98770E-03 Markov E=    -407.7506423     t=   270239.4
Qu      69134 E=     -407.3271976757 steps=  501 RMS= 0.99940E-03 Markov E=    -407.7506423     t=   270241.1
Qu      69135 E=     -405.3771136460 steps=  442 RMS= 0.91316E-03 Markov E=    -407.7506423     t=   270242.5
Qu      69136 E=     3272.0743525532 steps=  912 RMS= 0.73228E-03 Markov E=    -405.3771136     t=   270246.5
Qu      69137 E=     -400.9074539050 steps=  488 RMS= 0.73682E-03 Markov E=    -405.3771136     t=   270248.1
Qu      69138 E=     -400.6496084118 steps=  590 RMS= 0.84930E-03 Markov E=    -405.3771136     t=   270250.3
Qu      69139 E=     -391.8319047723 steps=  613 RMS= 0.89753E-03 Markov E=    -405.3771136     t=   270252.7
Qu      69140 E=     -398.1091907541 steps=  560 RMS= 0.84100E-03 Markov E=    -405.3771136     t=   270254.7
Qu      69141 E=     -388.4295402117 steps=  593 RMS= 0.54985E-03 Markov E=    -405.3771136     t=   270256.9
Qu      69142 E=     -403.2638477032 steps=  363 RMS= 0.99528E-03 Markov E=    -405.3771136     t=   270257.9
Qu      69143 E=     -392.7659475734 steps=  416 RMS= 0.86396E-03 Markov E=    -405.3771136     t=   270259.2
Qu      69144 E=     -405.3771059660 steps=  349 RMS= 0.87958E-03 Markov E=    -405.3771136     t=   270260.2
Qu      69145 E=     -397.0043799912 steps=  418 RMS= 0.93644E-03 Markov E=    -405.3771060     t=   270261.5
Qu      69146 E=     -398.0883446265 steps=  631 RMS= 0.66055E-03 Markov E=    -405.3771060     t=   270263.9
Qu      69147 E=     -401.5917580159 steps=  382 RMS= 0.90390E-03 Markov E=    -405.3771060     t=   270265.0
Qu      69148 E=     -398.1131214610 steps=  584 RMS= 0.96321E-03 Markov E=    -405.3771060     t=   270267.2
WARNING - Quench   69149  did not converge
Qu      69149 E=  1014864.5959555670 steps=10000 RMS= 0.28413E-01 Markov E=    -405.3771060     t=   270321.8
Qu      69150 E=     -398.0885890104 steps=  543 RMS= 0.91615E-03 Markov E=    -405.3771060     t=   270323.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      69151 E=     -387.8042355874 steps=  446 RMS= 0.90207E-03 Markov E=    -405.3771060     t=   270325.1
Qu      69152 E=     -395.7291325062 steps=  496 RMS= 0.73466E-03 Markov E=    -405.3771060     t=   270326.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69153  did not converge
Qu      69153 E=   919921.9845133839 steps= 8451 RMS= 0.63197E-01 Markov E=    -405.3771060     t=   270372.8
Qu      69154 E=     -405.3771253270 steps=  447 RMS= 0.97257E-03 Markov E=    -405.3771060     t=   270374.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69155  did not converge
Qu      69155 E=   407369.1643997605 steps= 8262 RMS= 0.20847E-02 Markov E=    -405.3771253     t=   270419.1
Qu      69156 E=     -391.5756505244 steps=  509 RMS= 0.94805E-03 Markov E=    -405.3771253     t=   270420.9
Qu      69157 E=     -400.9074578388 steps=  475 RMS= 0.94627E-03 Markov E=    -405.3771253     t=   270422.5
Qu      69158 E=     -400.7364372931 steps=  417 RMS= 0.84538E-03 Markov E=    -405.3771253     t=   270423.8
Qu      69159 E=     -398.0885979165 steps=  496 RMS= 0.97002E-03 Markov E=    -405.3771253     t=   270425.5
Qu      69160 E=     -396.5299112409 steps=  350 RMS= 0.87627E-03 Markov E=    -405.3771253     t=   270426.5
Qu      69161 E=     -398.0949694953 steps=  688 RMS= 0.78557E-03 Markov E=    -405.3771253     t=   270429.1
Qu      69162 E=     -399.9716915094 steps=  721 RMS= 0.71207E-03 Markov E=    -405.3771253     t=   270432.0
Qu      69163 E=     -391.2174011713 steps=  684 RMS= 0.79350E-03 Markov E=    -405.3771253     t=   270434.7
Qu      69164 E=     -403.2639167605 steps=  471 RMS= 0.98316E-03 Markov E=    -405.3771253     t=   270436.3
Qu      69165 E=     -397.0733899508 steps=  740 RMS= 0.95406E-03 Markov E=    -405.3771253     t=   270439.3
Qu      69166 E=     -398.0885778421 steps=  509 RMS= 0.82789E-03 Markov E=    -405.3771253     t=   270441.0
Qu      69167 E=     -405.3771196524 steps=  418 RMS= 0.79396E-03 Markov E=    -405.3771253     t=   270442.3
Qu      69168 E=     -398.0886097865 steps=  532 RMS= 0.83412E-03 Markov E=    -405.3771197     t=   270444.2
Qu      69169 E=     -385.9136378782 steps=  738 RMS= 0.80750E-03 Markov E=    -405.3771197     t=   270447.1
Qu      69170 E=     -405.3771338428 steps=  387 RMS= 0.90772E-03 Markov E=    -405.3771197     t=   270448.3
Qu      69171 E=     -401.5917609007 steps=  421 RMS= 0.99602E-03 Markov E=    -405.3771338     t=   270449.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69172  did not converge
Qu      69172 E=   407361.8941781789 steps= 5857 RMS= 0.66448E-02 Markov E=    -405.3771338     t=   270481.7
Qu      69173 E=     -384.3002833516 steps=  759 RMS= 0.78561E-03 Markov E=    -405.3771338     t=   270484.6
Qu      69174 E=     -398.0886028524 steps=  486 RMS= 0.80772E-03 Markov E=    -405.3771338     t=   270486.2
Qu      69175 E=     -390.8007658211 steps=  605 RMS= 0.99419E-03 Markov E=    -405.3771338     t=   270488.5
Qu      69176 E=     -392.1103169122 steps=  445 RMS= 0.88046E-03 Markov E=    -405.3771338     t=   270489.9
Qu      69177 E=     -403.6932057249 steps=  446 RMS= 0.99994E-03 Markov E=    -405.3771338     t=   270491.3
Qu      69178 E=     -405.3771222132 steps=  296 RMS= 0.87127E-03 Markov E=    -405.3771338     t=   270492.1
Qu      69179 E=     -386.3991813729 steps=  705 RMS= 0.63181E-03 Markov E=    -405.3771222     t=   270494.9
Qu      69180 E=     -401.6207310010 steps=  485 RMS= 0.96304E-03 Markov E=    -405.3771222     t=   270496.5
Qu      69181 E=     -405.3771295817 steps=  305 RMS= 0.92380E-03 Markov E=    -405.3771222     t=   270497.3
Qu      69182 E=     -395.9013227124 steps=  401 RMS= 0.69583E-03 Markov E=    -405.3771296     t=   270498.6
Qu      69183 E=     -398.1688363347 steps=  763 RMS= 0.90774E-03 Markov E=    -405.3771296     t=   270501.6
Qu      69184 E=     -398.0886042650 steps=  505 RMS= 0.78936E-03 Markov E=    -405.3771296     t=   270503.3
Qu      69185 E=     -398.0885744304 steps=  415 RMS= 0.92078E-03 Markov E=    -398.0886043     t=   270504.6
Qu      69186 E=     -398.0885837113 steps=  446 RMS= 0.92873E-03 Markov E=    -398.0885744     t=   270506.0
Qu      69187 E=     -398.0885860754 steps=  391 RMS= 0.89564E-03 Markov E=    -398.0885837     t=   270507.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69188  did not converge
Qu      69188 E=   407369.1642559826 steps= 7437 RMS= 0.36249E-02 Markov E=    -398.0885861     t=   270547.7
Qu      69189 E=     -400.9511537223 steps=  461 RMS= 0.94641E-03 Markov E=    -398.0885861     t=   270549.2
Qu      69190 E=     -397.5597363122 steps=  607 RMS= 0.85795E-03 Markov E=    -400.9511537     t=   270551.5
Qu      69191 E=     -397.5598964959 steps=  579 RMS= 0.90908E-03 Markov E=    -397.5597363     t=   270553.6
Qu      69192 E=     -397.5526643597 steps=  421 RMS= 0.96621E-03 Markov E=    -397.5598965     t=   270554.9
Qu      69193 E=     -393.5113103166 steps=  829 RMS= 0.82267E-03 Markov E=    -397.5526644     t=   270558.3
Qu      69194 E=     -394.3280507799 steps=  364 RMS= 0.91146E-03 Markov E=    -393.5113103     t=   270559.4
Qu      69195 E=     -394.1230555887 steps=  470 RMS= 0.87621E-03 Markov E=    -394.3280508     t=   270560.9
Qu      69196 E=     -394.1230432694 steps=  624 RMS= 0.95975E-03 Markov E=    -394.1230556     t=   270563.3
Qu      69197 E=     -394.3978954559 steps=  692 RMS= 0.82828E-03 Markov E=    -394.1230433     t=   270566.0
Qu      69198 E=     -397.1202575296 steps=  743 RMS= 0.92295E-03 Markov E=    -394.3978955     t=   270569.0
Qu      69199 E=     -393.3597879048 steps=  595 RMS= 0.84169E-03 Markov E=    -397.1202575     t=   270571.2
Qu      69200 E=     2096.1516907614 steps=  898 RMS= 0.84001E-03 Markov E=    -397.1202575     t=   270575.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      69201 E=     -397.1203212716 steps=  474 RMS= 0.93097E-03 Markov E=    -397.1202575     t=   270576.7
Qu      69202 E=     -398.3792829818 steps=  552 RMS= 0.96354E-03 Markov E=    -397.1203213     t=   270578.6
Qu      69203 E=     -398.3792514794 steps=  397 RMS= 0.97519E-03 Markov E=    -398.3792830     t=   270579.8
Qu      69204 E=     -398.9961059645 steps=  731 RMS= 0.91037E-03 Markov E=    -398.3792515     t=   270582.7
Qu      69205 E=     -398.9961167351 steps=  479 RMS= 0.63483E-03 Markov E=    -398.9961060     t=   270584.3
Qu      69206 E=     -388.2688451620 steps=  910 RMS= 0.90115E-03 Markov E=    -398.9961167     t=   270588.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69207  did not converge
Qu      69207 E=   557931.3625568316 steps= 5369 RMS= 0.18523E-01 Markov E=    -398.9961167     t=   270616.3
Qu      69208 E=     -388.2475325762 steps=  501 RMS= 0.95771E-03 Markov E=    -398.9961167     t=   270618.0
Qu      69209 E=     -383.0258176012 steps=  759 RMS= 0.83686E-03 Markov E=    -398.9961167     t=   270620.9
Qu      69210 E=     -387.3921423462 steps=  570 RMS= 0.96692E-03 Markov E=    -398.9961167     t=   270622.9
Qu      69211 E=     -393.4976489832 steps=  546 RMS= 0.86574E-03 Markov E=    -398.9961167     t=   270624.8
Qu      69212 E=     -398.9961049525 steps=  503 RMS= 0.88642E-03 Markov E=    -398.9961167     t=   270626.5
Qu      69213 E=     -396.5433261853 steps=  431 RMS= 0.97813E-03 Markov E=    -398.9961050     t=   270627.8
Qu      69214 E=     -398.9961024977 steps=  662 RMS= 0.79432E-03 Markov E=    -398.9961050     t=   270630.4
Qu      69215 E=     -392.8071292301 steps=  593 RMS= 0.90350E-03 Markov E=    -398.9961025     t=   270632.6
Qu      69216 E=     -401.0207089900 steps=  741 RMS= 0.99510E-03 Markov E=    -398.9961025     t=   270635.5
Qu      69217 E=     -387.4702431546 steps=  576 RMS= 0.99197E-03 Markov E=    -401.0207090     t=   270637.6
Qu      69218 E=     -391.9734548398 steps=  610 RMS= 0.92242E-03 Markov E=    -401.0207090     t=   270639.9
Qu      69219 E=     -401.1827113228 steps=  462 RMS= 0.98598E-03 Markov E=    -401.0207090     t=   270641.4
Qu      69220 E=     -390.6873212038 steps=  512 RMS= 0.96997E-03 Markov E=    -401.1827113     t=   270643.2
Qu      69221 E=     -387.2088956516 steps=  703 RMS= 0.86509E-03 Markov E=    -401.1827113     t=   270645.9
Qu      69222 E=     -401.1827377447 steps=  630 RMS= 0.75805E-03 Markov E=    -401.1827113     t=   270648.4
WARNING - Quench   69223  did not converge
Qu      69223 E=   969204.5461008181 steps=10000 RMS= 0.59981     Markov E=    -401.1827377     t=   270702.5
Qu      69224 E=     -391.3773108726 steps=  670 RMS= 0.59793E-03 Markov E=    -401.1827377     t=   270705.1
Qu      69225 E=     -401.1827084256 steps=  416 RMS= 0.72406E-03 Markov E=    -401.1827377     t=   270706.4
Qu      69226 E=     -401.1827157160 steps=  499 RMS= 0.99741E-03 Markov E=    -401.1827084     t=   270708.1
Qu      69227 E=     -401.1826891658 steps=  463 RMS= 0.71645E-03 Markov E=    -401.1827157     t=   270709.6
Qu      69228 E=     -395.8355260272 steps=  410 RMS= 0.83928E-03 Markov E=    -401.1826892     t=   270710.9
Qu      69229 E=     -401.1826667700 steps=  670 RMS= 0.96178E-03 Markov E=    -401.1826892     t=   270713.5
Qu      69230 E=     -399.5895296249 steps=  662 RMS= 0.73820E-03 Markov E=    -401.1826668     t=   270716.1
Qu      69231 E=     -392.9602575833 steps=  488 RMS= 0.99305E-03 Markov E=    -399.5895296     t=   270717.8
Qu      69232 E=     -391.2760503733 steps=  841 RMS= 0.97442E-03 Markov E=    -399.5895296     t=   270721.3
Qu      69233 E=     -392.8931584054 steps=  518 RMS= 0.74791E-03 Markov E=    -399.5895296     t=   270723.1
Qu      69234 E=     -390.2270204183 steps=  719 RMS= 0.93266E-03 Markov E=    -399.5895296     t=   270726.0
Qu      69235 E=     -395.7590191485 steps=  544 RMS= 0.86281E-03 Markov E=    -399.5895296     t=   270727.9
Qu      69236 E=     -399.5894676738 steps=  678 RMS= 0.80617E-03 Markov E=    -399.5895296     t=   270730.6
Qu      69237 E=     -399.5895292162 steps=  474 RMS= 0.89671E-03 Markov E=    -399.5894677     t=   270732.2
Qu      69238 E=     -390.2270561477 steps=  639 RMS= 0.89926E-03 Markov E=    -399.5895292     t=   270734.6
Qu      69239 E=     -399.5895484415 steps=  453 RMS= 0.95038E-03 Markov E=    -399.5895292     t=   270736.1
Qu      69240 E=     -395.4792959344 steps=  464 RMS= 0.69240E-03 Markov E=    -399.5895484     t=   270737.6
Qu      69241 E=     2078.6707040171 steps= 1103 RMS= 0.84845E-03 Markov E=    -399.5895484     t=   270742.6
Qu      69242 E=     -387.7772261942 steps=  776 RMS= 0.74080E-03 Markov E=    -399.5895484     t=   270745.8
Qu      69243 E=     -399.5895483923 steps=  350 RMS= 0.87626E-03 Markov E=    -399.5895484     t=   270746.8
Qu      69244 E=     -399.2249289907 steps=  461 RMS= 0.95697E-03 Markov E=    -399.5895484     t=   270748.3
Qu      69245 E=     -391.2705679235 steps=  496 RMS= 0.68834E-03 Markov E=    -399.5895484     t=   270750.0
Qu      69246 E=     -387.8330134548 steps=  817 RMS= 0.91874E-03 Markov E=    -399.5895484     t=   270753.3
Qu      69247 E=     -390.9897530909 steps=  779 RMS= 0.30322E-03 Markov E=    -399.5895484     t=   270756.4
Qu      69248 E=     -390.7211643844 steps=  811 RMS= 0.99891E-03 Markov E=    -399.5895484     t=   270759.8
Qu      69249 E=     -390.2268552999 steps=  638 RMS= 0.96316E-03 Markov E=    -399.5895484     t=   270762.2
Qu      69250 E=     -387.9501516564 steps=  578 RMS= 0.94175E-03 Markov E=    -399.5895484     t=   270764.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      69251 E=     -390.2271166383 steps=  732 RMS= 0.79503E-03 Markov E=    -399.5895484     t=   270767.2
Qu      69252 E=     -399.6197184233 steps=  830 RMS= 0.72438E-03 Markov E=    -399.5895484     t=   270770.8
Qu      69253 E=     -396.8167162341 steps=  457 RMS= 0.72418E-03 Markov E=    -399.6197184     t=   270772.3
Qu      69254 E=     -391.2415730988 steps=  596 RMS= 0.94486E-03 Markov E=    -399.6197184     t=   270774.5
Qu      69255 E=     -390.2967201158 steps=  765 RMS= 0.82483E-03 Markov E=    -399.6197184     t=   270777.5
Qu      69256 E=     -399.5895558334 steps=  529 RMS= 0.74562E-03 Markov E=    -399.6197184     t=   270779.4
Qu      69257 E=     -394.2888571489 steps=  784 RMS= 0.78375E-03 Markov E=    -399.5895558     t=   270782.6
Qu      69258 E=     -399.5895542755 steps=  500 RMS= 0.89915E-03 Markov E=    -399.5895558     t=   270784.3
Qu      69259 E=     -393.2633230286 steps=  656 RMS= 0.82987E-03 Markov E=    -399.5895543     t=   270786.8
Qu      69260 E=     -393.2632421477 steps=  679 RMS= 0.90932E-03 Markov E=    -399.5895543     t=   270789.5
Qu      69261 E=     -385.8671836237 steps=  788 RMS= 0.86995E-03 Markov E=    -399.5895543     t=   270792.7
Qu      69262 E=     -393.2633553873 steps=  670 RMS= 0.72849E-03 Markov E=    -399.5895543     t=   270795.3
Qu      69263 E=     -399.5895673286 steps=  528 RMS= 0.72315E-03 Markov E=    -399.5895543     t=   270797.2
Qu      69264 E=     -387.3383966185 steps=  534 RMS= 0.99323E-03 Markov E=    -399.5895673     t=   270799.0
Qu      69265 E=     -395.4792448060 steps=  446 RMS= 0.98567E-03 Markov E=    -399.5895673     t=   270800.4
Qu      69266 E=     -390.3937838798 steps=  628 RMS= 0.95457E-03 Markov E=    -399.5895673     t=   270802.8
Qu      69267 E=     -400.0651398554 steps=  708 RMS= 0.92566E-03 Markov E=    -399.5895673     t=   270805.7
Qu      69268 E=     5467.0780091584 steps=  842 RMS= 0.70576E-03 Markov E=    -400.0651399     t=   270809.0
Qu      69269 E=     2977.6188522470 steps=  719 RMS= 0.70289E-03 Markov E=    -400.0651399     t=   270811.9
Qu      69270 E=     -390.2864984431 steps=  650 RMS= 0.79604E-03 Markov E=    -400.0651399     t=   270814.3
Qu      69271 E=     -400.0651513052 steps=  381 RMS= 0.80348E-03 Markov E=    -400.0651399     t=   270815.4
Qu      69272 E=     -396.6476397361 steps=  666 RMS= 0.82492E-03 Markov E=    -400.0651513     t=   270818.0
Qu      69273 E=     -391.6950698568 steps=  710 RMS= 0.86376E-03 Markov E=    -400.0651513     t=   270820.8
Qu      69274 E=     -388.9934484246 steps=  529 RMS= 0.93513E-03 Markov E=    -400.0651513     t=   270822.7
Qu      69275 E=     -398.9990518375 steps=  573 RMS= 0.85837E-03 Markov E=    -400.0651513     t=   270824.8
Qu      69276 E=     -396.9549933166 steps=  921 RMS= 0.84251E-03 Markov E=    -398.9990518     t=   270828.7
Qu      69277 E=     -398.9990439268 steps=  413 RMS= 0.91882E-03 Markov E=    -398.9990518     t=   270830.0
Qu      69278 E=     -386.9157113110 steps=  602 RMS= 0.86404E-03 Markov E=    -398.9990439     t=   270832.3
Qu      69279 E=     -381.4016813270 steps=  517 RMS= 0.99560E-03 Markov E=    -398.9990439     t=   270834.1
Qu      69280 E=     -389.8618418144 steps=  578 RMS= 0.96003E-03 Markov E=    -398.9990439     t=   270836.1
Qu      69281 E=     -389.8618015433 steps=  726 RMS= 0.81375E-03 Markov E=    -398.9990439     t=   270839.0
Qu      69282 E=     -398.9990197301 steps=  458 RMS= 0.88432E-03 Markov E=    -398.9990439     t=   270840.5
Qu      69283 E=     -397.8476287414 steps=  775 RMS= 0.88850E-03 Markov E=    -398.9990197     t=   270843.7
Qu      69284 E=     -383.0005470930 steps=  492 RMS= 0.92813E-03 Markov E=    -398.9990197     t=   270845.4
Qu      69285 E=     -397.9839768256 steps=  519 RMS= 0.95174E-03 Markov E=    -398.9990197     t=   270847.2
Qu      69286 E=     -389.8617464886 steps=  583 RMS= 0.97400E-03 Markov E=    -398.9990197     t=   270849.3
Qu      69287 E=     -390.0864669695 steps=  475 RMS= 0.99863E-03 Markov E=    -398.9990197     t=   270850.9
Qu      69288 E=     -389.8617962442 steps=  579 RMS= 0.99464E-03 Markov E=    -398.9990197     t=   270853.0
Qu      69289 E=     -398.2663403114 steps=  560 RMS= 0.86251E-03 Markov E=    -398.9990197     t=   270855.0
Qu      69290 E=     -390.1034246204 steps=  596 RMS= 0.96842E-03 Markov E=    -398.2663403     t=   270857.3
Qu      69291 E=   148758.3849348862 steps= 6263 RMS= 0.83793E-03 Markov E=    -398.2663403     t=   270889.9
Qu      69292 E=     -387.9120209421 steps=  618 RMS= 0.99422E-03 Markov E=    -398.2663403     t=   270892.1
Qu      69293 E=     -390.1918939791 steps=  462 RMS= 0.95019E-03 Markov E=    -398.2663403     t=   270893.6
Qu      69294 E=     -393.4259349004 steps=  503 RMS= 0.97235E-03 Markov E=    -398.2663403     t=   270895.3
Qu      69295 E=     -388.9248370826 steps=  674 RMS= 0.75263E-03 Markov E=    -398.2663403     t=   270897.9
Qu      69296 E=     -390.2651597382 steps=  503 RMS= 0.77474E-03 Markov E=    -398.2663403     t=   270899.6
Qu      69297 E=     -394.3779064293 steps=  449 RMS= 0.82099E-03 Markov E=    -398.2663403     t=   270901.1
Qu      69298 E=     -384.5678573643 steps=  685 RMS= 0.99304E-03 Markov E=    -398.2663403     t=   270903.8
Qu      69299 E=     -388.6037812569 steps=  646 RMS= 0.82635E-03 Markov E=    -398.2663403     t=   270906.2
Qu      69300 E=     -395.0235552206 steps=  493 RMS= 0.98019E-03 Markov E=    -398.2663403     t=   270907.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      69301 E=     -388.9241119000 steps=  449 RMS= 0.91641E-03 Markov E=    -398.2663403     t=   270909.3
Qu      69302 E=     -388.9241164295 steps=  426 RMS= 0.99862E-03 Markov E=    -398.2663403     t=   270910.6
Qu      69303 E=     -386.3437786393 steps=  465 RMS= 0.92147E-03 Markov E=    -398.2663403     t=   270912.1
Qu      69304 E=     -388.9240904140 steps=  411 RMS= 0.80599E-03 Markov E=    -398.2663403     t=   270913.3
Qu      69305 E=     -389.9851683784 steps=  631 RMS= 0.73512E-03 Markov E=    -398.2663403     t=   270915.7
Qu      69306 E=     -390.0592532075 steps=  784 RMS= 0.93446E-03 Markov E=    -398.2663403     t=   270918.8
Qu      69307 E=     -390.1919214074 steps=  444 RMS= 0.87583E-03 Markov E=    -398.2663403     t=   270920.2
Qu      69308 E=     -390.1087087806 steps=  694 RMS= 0.98296E-03 Markov E=    -398.2663403     t=   270922.9
Qu      69309 E=     -390.0592448715 steps=  847 RMS= 0.78960E-03 Markov E=    -398.2663403     t=   270926.4
Qu      69310 E=     -397.0614242114 steps=  457 RMS= 0.90346E-03 Markov E=    -398.2663403     t=   270927.9
Qu      69311 E=     -398.2663248911 steps=  378 RMS= 0.73411E-03 Markov E=    -398.2663403     t=   270929.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69312  did not converge
Qu      69312 E=   419327.4032927937 steps= 8082 RMS= 0.67508E-02 Markov E=    -398.2663249     t=   270973.2
Qu      69313 E=     -390.1911390666 steps=  772 RMS= 0.90433E-03 Markov E=    -398.2663249     t=   270976.3
Qu      69314 E=     -377.1274847652 steps=  665 RMS= 0.82518E-03 Markov E=    -398.2663249     t=   270978.9
Qu      69315 E=     -390.1087049394 steps=  734 RMS= 0.94899E-03 Markov E=    -398.2663249     t=   270982.0
Qu      69316 E=     -388.9241047111 steps=  673 RMS= 0.99506E-03 Markov E=    -398.2663249     t=   270984.6
Qu      69317 E=     -388.2695267505 steps=  747 RMS= 0.65922E-03 Markov E=    -398.2663249     t=   270987.7
Qu      69318 E=     -398.2663109083 steps=  354 RMS= 0.96401E-03 Markov E=    -398.2663249     t=   270988.7
Qu      69319 E=     -389.9837230512 steps=  552 RMS= 0.74777E-03 Markov E=    -398.2663109     t=   270990.7
Qu      69320 E=     -389.0577540922 steps=  617 RMS= 0.99550E-03 Markov E=    -398.2663109     t=   270993.0
Qu      69321 E=     -398.2663461661 steps=  526 RMS= 0.87906E-03 Markov E=    -398.2663109     t=   270995.0
Qu      69322 E=     -398.2663078161 steps=  384 RMS= 0.95103E-03 Markov E=    -398.2663462     t=   270996.1
Qu      69323 E=     -398.2663533802 steps=  652 RMS= 0.98940E-03 Markov E=    -398.2663078     t=   270998.7
Qu      69324 E=     -389.9837477041 steps=  487 RMS= 0.95426E-03 Markov E=    -398.2663534     t=   271000.3
Qu      69325 E=     -398.2663505726 steps=  409 RMS= 0.90084E-03 Markov E=    -398.2663534     t=   271001.5
Qu      69326 E=     -392.1766306125 steps=  657 RMS= 0.81722E-03 Markov E=    -398.2663506     t=   271004.1
Qu      69327 E=     -398.2663093329 steps=  438 RMS= 0.91500E-03 Markov E=    -398.2663506     t=   271005.5
Qu      69328 E=     -398.2663481806 steps=  654 RMS= 0.64526E-03 Markov E=    -398.2663093     t=   271008.2
Qu      69329 E=     -398.2663311277 steps=  482 RMS= 0.93277E-03 Markov E=    -398.2663482     t=   271009.8
Qu      69330 E=     -398.2663233055 steps=  580 RMS= 0.95535E-03 Markov E=    -398.2663311     t=   271012.0
Qu      69331 E=     -396.7335885452 steps=  579 RMS= 0.93336E-03 Markov E=    -398.2663233     t=   271014.2
Qu      69332 E=     -398.2663467286 steps=  425 RMS= 0.95632E-03 Markov E=    -398.2663233     t=   271015.5
Qu      69333 E=     -398.2663364777 steps=  378 RMS= 0.90696E-03 Markov E=    -398.2663467     t=   271016.7
Qu      69334 E=     -397.2951486749 steps=  503 RMS= 0.85466E-03 Markov E=    -398.2663365     t=   271018.4
Qu      69335 E=     -384.1981892490 steps=  636 RMS= 0.97070E-03 Markov E=    -398.2663365     t=   271020.9
Qu      69336 E=     -392.1766626726 steps=  539 RMS= 0.97218E-03 Markov E=    -398.2663365     t=   271022.8
Qu      69337 E=     -398.2663334063 steps=  415 RMS= 0.88919E-03 Markov E=    -398.2663365     t=   271024.1
Qu      69338 E=     -398.2663121611 steps=  348 RMS= 0.97736E-03 Markov E=    -398.2663334     t=   271025.1
Qu      69339 E=     -376.4913412224 steps=  693 RMS= 0.76209E-03 Markov E=    -398.2663122     t=   271027.9
Qu      69340 E=     -398.2663254554 steps=  418 RMS= 0.95522E-03 Markov E=    -398.2663122     t=   271029.2
Qu      69341 E=     -392.1765380230 steps=  425 RMS= 0.96969E-03 Markov E=    -398.2663255     t=   271030.5
Qu      69342 E=     -388.9241162717 steps=  485 RMS= 0.96546E-03 Markov E=    -398.2663255     t=   271032.2
Qu      69343 E=     -382.3498453435 steps=  571 RMS= 0.92193E-03 Markov E=    -398.2663255     t=   271034.3
Qu      69344 E=     -380.0990455098 steps=  938 RMS= 0.53264E-03 Markov E=    -398.2663255     t=   271038.5
Qu      69345 E=     -398.2663524349 steps=  434 RMS= 0.73129E-03 Markov E=    -398.2663255     t=   271039.9
Qu      69346 E=     -398.2662980030 steps=  385 RMS= 0.92740E-03 Markov E=    -398.2663524     t=   271041.1
Qu      69347 E=     -383.7036398218 steps=  597 RMS= 0.95459E-03 Markov E=    -398.2662980     t=   271043.4
Qu      69348 E=     -390.7499880249 steps=  460 RMS= 0.91182E-03 Markov E=    -398.2662980     t=   271044.9
Qu      69349 E=     -398.2662657445 steps=  422 RMS= 0.99366E-03 Markov E=    -398.2662980     t=   271046.3
Qu      69350 E=     -391.5691337259 steps=  437 RMS= 0.98668E-03 Markov E=    -398.2662657     t=   271047.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      69351 E=     -389.2119913029 steps=  436 RMS= 0.86996E-03 Markov E=    -398.2662657     t=   271049.1
Qu      69352 E=     -389.9850634401 steps=  687 RMS= 0.85125E-03 Markov E=    -398.2662657     t=   271051.8
Qu      69353 E=     -398.2663295601 steps=  334 RMS= 0.94648E-03 Markov E=    -398.2662657     t=   271052.8
WARNING - Quench   69354  did not converge
Qu      69354 E=   971437.5035294743 steps=10000 RMS= 0.14389E-01 Markov E=    -398.2663296     t=   271110.6
Qu      69355 E=     -390.8697767157 steps=  473 RMS= 0.96268E-03 Markov E=    -398.2663296     t=   271112.2
Qu      69356 E=     -388.9241232277 steps=  444 RMS= 0.87373E-03 Markov E=    -398.2663296     t=   271113.6
Qu      69357 E=     -398.2663320485 steps=  405 RMS= 0.93552E-03 Markov E=    -398.2663296     t=   271114.8
Qu      69358 E=     -390.1433166266 steps=  553 RMS= 0.92168E-03 Markov E=    -398.2663320     t=   271116.9
Qu      69359 E=     -398.2663349787 steps=  380 RMS= 0.73578E-03 Markov E=    -398.2663320     t=   271118.0
Qu      69360 E=     -387.0844729102 steps=  593 RMS= 0.90579E-03 Markov E=    -398.2663350     t=   271120.2
Qu      69361 E=     -385.2932217101 steps=  462 RMS= 0.95155E-03 Markov E=    -398.2663350     t=   271121.7
Qu      69362 E=     -390.7452330545 steps=  481 RMS= 0.85030E-03 Markov E=    -398.2663350     t=   271123.3
Qu      69363 E=     -387.1986194365 steps=  807 RMS= 0.82850E-03 Markov E=    -398.2663350     t=   271126.8
Qu      69364 E=     -398.2663219143 steps=  395 RMS= 0.91017E-03 Markov E=    -398.2663350     t=   271128.0
Qu      69365 E=     -393.5397906717 steps=  585 RMS= 0.82384E-03 Markov E=    -398.2663219     t=   271130.3
Qu      69366 E=     -390.4678156773 steps=  719 RMS= 0.88716E-03 Markov E=    -398.2663219     t=   271133.2
Qu      69367 E=     -398.2663238846 steps=  438 RMS= 0.99711E-03 Markov E=    -398.2663219     t=   271134.6
Qu      69368 E=     -389.8060603330 steps=  694 RMS= 0.99271E-03 Markov E=    -398.2663239     t=   271137.4
Qu      69369 E=     -390.1086223855 steps=  757 RMS= 0.97522E-03 Markov E=    -398.2663239     t=   271140.5
Qu      69370 E=     -388.9240837396 steps=  678 RMS= 0.91479E-03 Markov E=    -398.2663239     t=   271143.2
Qu      69371 E=     -398.2663134994 steps=  437 RMS= 0.77418E-03 Markov E=    -398.2663239     t=   271144.6
Qu      69372 E=     -398.2663156851 steps=  366 RMS= 0.89327E-03 Markov E=    -398.2663135     t=   271145.7
Qu      69373 E=     -390.1086108073 steps=  775 RMS= 0.99420E-03 Markov E=    -398.2663157     t=   271148.9
Qu      69374 E=     -390.4858273916 steps=  467 RMS= 0.65758E-03 Markov E=    -398.2663157     t=   271150.4
Qu      69375 E=     -388.3700159868 steps=  658 RMS= 0.95092E-03 Markov E=    -398.2663157     t=   271153.2
Qu      69376 E=     -388.9241342031 steps=  721 RMS= 0.67293E-03 Markov E=    -398.2663157     t=   271156.2
Qu      69377 E=     -390.1086778458 steps=  898 RMS= 0.66963E-03 Markov E=    -398.2663157     t=   271160.1
Qu      69378 E=     -398.2663490151 steps=  390 RMS= 0.75490E-03 Markov E=    -398.2663157     t=   271161.3
Qu      69379 E=     -388.5475772835 steps=  752 RMS= 0.77858E-03 Markov E=    -398.2663490     t=   271164.4
Qu      69380 E=     -398.2663125331 steps=  386 RMS= 0.85649E-03 Markov E=    -398.2663490     t=   271165.6
Qu      69381 E=     -388.5909759167 steps=  779 RMS= 0.95500E-03 Markov E=    -398.2663125     t=   271168.8
Qu      69382 E=     -388.9248306248 steps=  539 RMS= 0.98621E-03 Markov E=    -398.2663125     t=   271170.8
Qu      69383 E=     -398.2663242898 steps=  303 RMS= 0.97804E-03 Markov E=    -398.2663125     t=   271171.6
Qu      69384 E=     -390.0528226886 steps=  627 RMS= 0.85149E-03 Markov E=    -398.2663243     t=   271174.0
Qu      69385 E=     -398.2663474238 steps=  359 RMS= 0.96521E-03 Markov E=    -398.2663243     t=   271175.1
Qu      69386 E=     -388.9241143764 steps=  437 RMS= 0.87786E-03 Markov E=    -398.2663474     t=   271176.4
Qu      69387 E=     -390.8697521075 steps=  495 RMS= 0.80202E-03 Markov E=    -398.2663474     t=   271178.1
Qu      69388 E=     -397.3756386441 steps=  414 RMS= 0.92322E-03 Markov E=    -398.2663474     t=   271179.4
Qu      69389 E=     -393.4259456606 steps=  512 RMS= 0.94962E-03 Markov E=    -398.2663474     t=   271181.2
Qu      69390 E=     -390.7846884278 steps=  549 RMS= 0.84961E-03 Markov E=    -398.2663474     t=   271183.2
Qu      69391 E=     -390.0588367238 steps=  689 RMS= 0.89172E-03 Markov E=    -398.2663474     t=   271185.9
Qu      69392 E=     -390.1918773013 steps=  430 RMS= 0.82980E-03 Markov E=    -398.2663474     t=   271187.2
Qu      69393 E=     -386.6222081083 steps=  630 RMS= 0.97830E-03 Markov E=    -398.2663474     t=   271189.6
Qu      69394 E=     -385.6991809677 steps=  810 RMS= 0.93248E-03 Markov E=    -398.2663474     t=   271193.1
Qu      69395 E=     -387.0342705770 steps=  649 RMS= 0.66532E-03 Markov E=    -398.2663474     t=   271195.7
Qu      69396 E=     -398.6854123144 steps=  459 RMS= 0.95709E-03 Markov E=    -398.2663474     t=   271197.3
Qu      69397 E=     -398.6854101726 steps=  442 RMS= 0.93714E-03 Markov E=    -398.6854123     t=   271198.7
Qu      69398 E=     -398.6854242580 steps=  546 RMS= 0.83417E-03 Markov E=    -398.6854102     t=   271200.8
Qu      69399 E=     -398.6853797015 steps=  456 RMS= 0.84434E-03 Markov E=    -398.6854243     t=   271202.3
Qu      69400 E=     -388.9981045847 steps=  634 RMS= 0.87948E-03 Markov E=    -398.6853797     t=   271204.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      69401 E=     -390.3187728069 steps=  685 RMS= 0.86873E-03 Markov E=    -398.6853797     t=   271207.7
Qu      69402 E=     -398.0720551234 steps=  799 RMS= 0.98216E-03 Markov E=    -398.6853797     t=   271211.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69403  did not converge
Qu      69403 E=  1177911.6320887330 steps= 9171 RMS= 0.17282E-01 Markov E=    -398.0720551     t=   271262.8
Qu      69404 E=     -398.0715005722 steps=  369 RMS= 0.83764E-03 Markov E=    -398.0720551     t=   271263.8
Qu      69405 E=     -398.0719144078 steps=  685 RMS= 0.55962E-03 Markov E=    -398.0715006     t=   271266.5
Qu      69406 E=     -394.3481596015 steps=  611 RMS= 0.96696E-03 Markov E=    -398.0719144     t=   271268.8
Qu      69407 E=     -394.1917262984 steps=  442 RMS= 0.99797E-03 Markov E=    -398.0719144     t=   271270.2
Qu      69408 E=     -398.0718745220 steps=  747 RMS= 0.65189E-03 Markov E=    -398.0719144     t=   271273.2
Qu      69409 E=     -394.5855750660 steps=  657 RMS= 0.85238E-03 Markov E=    -398.0718745     t=   271275.7
Qu      69410 E=     -398.0718342207 steps=  780 RMS= 0.66355E-03 Markov E=    -398.0718745     t=   271279.0
Qu      69411 E=     -398.0438922840 steps=  687 RMS= 0.73100E-03 Markov E=    -398.0718342     t=   271281.7
Qu      69412 E=     -395.4088070665 steps=  509 RMS= 0.85603E-03 Markov E=    -398.0438923     t=   271283.4
Qu      69413 E=     -397.8323457831 steps=  626 RMS= 0.93618E-03 Markov E=    -398.0438923     t=   271285.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69414  did not converge
Qu      69414 E=     -389.6985793485 steps=  986 RMS= 0.56767E-01 Markov E=    -397.8323458     t=   271290.3
Qu      69415 E=     -394.3049811446 steps=  769 RMS= 0.62235E-03 Markov E=    -397.8323458     t=   271293.5
Qu      69416 E=     -396.0165771397 steps=  876 RMS= 0.63119E-03 Markov E=    -397.8323458     t=   271297.2
Qu      69417 E=     -392.3976191730 steps=  662 RMS= 0.88476E-03 Markov E=    -396.0165771     t=   271299.7
WARNING - Quench   69418  did not converge
Qu      69418 E=   404221.9734320239 steps=10000 RMS=  1.1175     Markov E=    -396.0165771     t=   271354.1
Qu      69419 E=     -392.7236752852 steps=  867 RMS= 0.90334E-03 Markov E=    -396.0165771     t=   271357.8
Qu      69420 E=     -395.0931111200 steps=  627 RMS= 0.68972E-03 Markov E=    -396.0165771     t=   271360.1
Qu      69421 E=     -396.0181751142 steps=  823 RMS= 0.56006E-03 Markov E=    -396.0165771     t=   271363.6
Qu      69422 E=     -396.0164605431 steps=  627 RMS= 0.96534E-03 Markov E=    -396.0181751     t=   271365.9
Qu      69423 E=     -396.0160213368 steps=  334 RMS= 0.99749E-03 Markov E=    -396.0164605     t=   271366.8
Qu      69424 E=     -396.0165359076 steps=  606 RMS= 0.71681E-03 Markov E=    -396.0160213     t=   271369.0
Qu      69425 E=     -396.0164863959 steps=  511 RMS= 0.80027E-03 Markov E=    -396.0165359     t=   271370.8
Qu      69426 E=     -395.5441867022 steps=  641 RMS= 0.67828E-03 Markov E=    -396.0164864     t=   271373.2
Qu      69427 E=     -395.5440392837 steps=  633 RMS= 0.78165E-03 Markov E=    -395.5441867     t=   271375.7
Qu      69428 E=     -395.5594663174 steps=  813 RMS= 0.87357E-03 Markov E=    -395.5440393     t=   271379.1
Qu      69429 E=     -396.0164981199 steps=  748 RMS= 0.79103E-03 Markov E=    -395.5594663     t=   271382.2
Qu      69430 E=     3329.3986538400 steps=  923 RMS= 0.87311E-03 Markov E=    -396.0164981     t=   271386.1
Qu      69431 E=     -395.5438923851 steps=  649 RMS= 0.95732E-03 Markov E=    -396.0164981     t=   271388.6
Qu      69432 E=     -395.5441543900 steps=  511 RMS= 0.95487E-03 Markov E=    -396.0164981     t=   271390.3
Qu      69433 E=     -395.5594699805 steps=  587 RMS= 0.94618E-03 Markov E=    -395.5441544     t=   271392.5
Qu      69434 E=     -395.0931050736 steps=  573 RMS= 0.92636E-03 Markov E=    -395.5594700     t=   271394.6
Qu      69435 E=     -395.5441480062 steps=  589 RMS= 0.81108E-03 Markov E=    -395.0931051     t=   271396.8
Qu      69436 E=     -396.0164322640 steps=  668 RMS= 0.93996E-03 Markov E=    -395.5441480     t=   271399.4
Qu      69437 E=     -395.5439637594 steps=  499 RMS= 0.91813E-03 Markov E=    -396.0164323     t=   271401.1
WARNING - Quench   69438  did not converge
Qu      69438 E=  1246242.6620467410 steps=10000 RMS=  2.0194     Markov E=    -395.5439638     t=   271454.7
Qu      69439 E=     -395.5441374641 steps=  614 RMS= 0.53490E-03 Markov E=    -395.5439638     t=   271456.9
Qu      69440 E=     -396.0091426569 steps=  808 RMS= 0.91056E-03 Markov E=    -395.5441375     t=   271460.3
Qu      69441 E=     -396.0165214607 steps=  596 RMS= 0.87394E-03 Markov E=    -396.0091427     t=   271462.5
Qu      69442 E=     -396.0164745488 steps=  408 RMS= 0.86118E-03 Markov E=    -396.0165215     t=   271463.7
Qu      69443 E=     -399.5654666896 steps=  700 RMS= 0.91107E-03 Markov E=    -396.0164745     t=   271466.5
Qu      69444 E=     -381.0645244018 steps=  601 RMS= 0.83798E-03 Markov E=    -399.5654667     t=   271468.8
Qu      69445 E=     -391.7154144739 steps=  732 RMS= 0.84068E-03 Markov E=    -399.5654667     t=   271471.8
Qu      69446 E=     -397.8328837376 steps=  798 RMS= 0.85002E-03 Markov E=    -399.5654667     t=   271475.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69447  did not converge
Qu      69447 E=   606654.7079230553 steps= 9733 RMS= 0.15438E-01 Markov E=    -397.8328837     t=   271531.4
TRP  11 in SEG  1 has failed the amide bond check with angle70.905 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      69448 E=     -397.8328865691 steps=  455 RMS= 0.95060E-03 Markov E=    -397.8328837     t=   271532.9
Qu      69449 E=     -395.3479081617 steps=  939 RMS= 0.66165E-03 Markov E=    -397.8328866     t=   271536.8
Qu      69450 E=     -391.8552486157 steps=  687 RMS= 0.93498E-03 Markov E=    -397.8328866     t=   271539.6
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      69451 E=     -396.0165196575 steps= 1025 RMS= 0.82340E-03 Markov E=    -397.8328866     t=   271544.1
Qu      69452 E=     -395.5440825175 steps=  710 RMS= 0.86949E-03 Markov E=    -396.0165197     t=   271546.9
Qu      69453 E=     -395.5439205382 steps=  636 RMS= 0.94199E-03 Markov E=    -395.5440825     t=   271549.2
Qu      69454 E=     -396.0106194062 steps=  771 RMS= 0.63543E-03 Markov E=    -395.5439205     t=   271552.3
Qu      69455 E=     -396.0165628835 steps=  566 RMS= 0.98302E-03 Markov E=    -396.0106194     t=   271554.3
Qu      69456 E=     -399.5654683228 steps=  842 RMS= 0.97711E-03 Markov E=    -396.0165629     t=   271557.9
Qu      69457 E=     -394.6317634136 steps=  961 RMS= 0.84405E-03 Markov E=    -399.5654683     t=   271562.0
Qu      69458 E=     -387.1657031385 steps= 1153 RMS= 0.96938E-03 Markov E=    -399.5654683     t=   271567.1
Qu      69459 E=     -399.5763097025 steps=  579 RMS= 0.71738E-03 Markov E=    -399.5654683     t=   271569.2
Qu      69460 E=     -396.0163847222 steps=  650 RMS= 0.87332E-03 Markov E=    -399.5763097     t=   271571.8
Qu      69461 E=     -399.5654887805 steps=  510 RMS= 0.96258E-03 Markov E=    -399.5763097     t=   271573.5
Qu      69462 E=     -396.5078928084 steps=  812 RMS= 0.89030E-03 Markov E=    -399.5654888     t=   271577.0
Qu      69463 E=     -392.8944639919 steps=  762 RMS= 0.76209E-03 Markov E=    -399.5654888     t=   271580.1
Qu      69464 E=     -386.9159779642 steps=  614 RMS= 0.95425E-03 Markov E=    -399.5654888     t=   271582.4
Qu      69465 E=     -398.8097828575 steps=  800 RMS= 0.98957E-03 Markov E=    -399.5654888     t=   271585.8
Qu      69466 E=     -398.8098511380 steps=  597 RMS= 0.99641E-03 Markov E=    -398.8097829     t=   271588.0
Qu      69467 E=     -399.5654268960 steps=  475 RMS= 0.84984E-03 Markov E=    -398.8098511     t=   271589.6
Qu      69468 E=     -399.5652961198 steps=  447 RMS= 0.97862E-03 Markov E=    -399.5654269     t=   271591.0
Qu      69469 E=     -385.2141842070 steps=  619 RMS= 0.95704E-03 Markov E=    -399.5652961     t=   271593.2
Qu      69470 E=     -397.8436736237 steps=  706 RMS= 0.98326E-03 Markov E=    -399.5652961     t=   271596.0
Qu      69471 E=     -399.5653659844 steps=  692 RMS= 0.72538E-03 Markov E=    -397.8436736     t=   271598.7
Qu      69472 E=     -395.2353839330 steps=  632 RMS= 0.80920E-03 Markov E=    -399.5653660     t=   271601.2
Qu      69473 E=     -399.5654721206 steps=  686 RMS= 0.79668E-03 Markov E=    -399.5653660     t=   271603.9
Qu      69474 E=     -398.4350090955 steps=  839 RMS= 0.82221E-03 Markov E=    -399.5654721     t=   271607.6
Qu      69475 E=     -399.5983561362 steps=  747 RMS= 0.92960E-03 Markov E=    -399.5654721     t=   271610.6
Qu      69476 E=     -390.5719070533 steps=  863 RMS= 0.85690E-03 Markov E=    -399.5983561     t=   271614.4
Qu      69477 E=     -399.5654687356 steps=  635 RMS= 0.71839E-03 Markov E=    -399.5983561     t=   271616.9
Qu      69478 E=     -397.8329113109 steps=  538 RMS= 0.90314E-03 Markov E=    -399.5654687     t=   271618.8
Qu      69479 E=     -392.4320617129 steps=  889 RMS= 0.87495E-03 Markov E=    -399.5654687     t=   271622.5
Qu      69480 E=     -399.5654890795 steps=  768 RMS= 0.69246E-03 Markov E=    -399.5654687     t=   271625.8
Qu      69481 E=     -399.5655123391 steps=  523 RMS= 0.89812E-03 Markov E=    -399.5654891     t=   271627.6
Qu      69482 E=     -399.5654794061 steps=  436 RMS= 0.95009E-03 Markov E=    -399.5655123     t=   271629.0
Qu      69483 E=     -399.5655074534 steps=  570 RMS= 0.83824E-03 Markov E=    -399.5654794     t=   271631.1
Qu      69484 E=     -396.0165687592 steps=  696 RMS= 0.56766E-03 Markov E=    -399.5655075     t=   271633.8
Qu      69485 E=     -399.5654643767 steps=  607 RMS= 0.92524E-03 Markov E=    -399.5655075     t=   271636.1
Qu      69486 E=     -388.2081799319 steps=  508 RMS= 0.98332E-03 Markov E=    -399.5654644     t=   271637.8
Qu      69487 E=     -397.8329205711 steps=  612 RMS= 0.89057E-03 Markov E=    -399.5654644     t=   271640.2
Qu      69488 E=     -397.8312716552 steps=  680 RMS= 0.75431E-03 Markov E=    -399.5654644     t=   271642.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69489  did not converge
Qu      69489 E=   940239.4520661724 steps= 8380 RMS= 0.18363E-01 Markov E=    -399.5654644     t=   271689.4
Qu      69490 E=     -395.9913622795 steps=  757 RMS= 0.94682E-03 Markov E=    -399.5654644     t=   271692.6
Qu      69491 E=     -399.5659018692 steps=  836 RMS= 0.79476E-03 Markov E=    -399.5654644     t=   271696.2
Qu      69492 E=     -399.5654245491 steps=  593 RMS= 0.89420E-03 Markov E=    -399.5659019     t=   271698.4
Qu      69493 E=     -399.3631923051 steps=  625 RMS= 0.93480E-03 Markov E=    -399.5654245     t=   271700.9
Qu      69494 E=     2091.0626295818 steps=  685 RMS= 0.94420E-03 Markov E=    -399.5654245     t=   271703.6
Qu      69495 E=     -387.8096697486 steps=  751 RMS= 0.88609E-03 Markov E=    -399.5654245     t=   271706.8
Qu      69496 E=     -396.5083830234 steps=  643 RMS= 0.68438E-03 Markov E=    -399.5654245     t=   271709.3
Qu      69497 E=     -391.9216270620 steps=  741 RMS= 0.83993E-03 Markov E=    -396.5083830     t=   271712.4
Qu      69498 E=     -393.2026348044 steps=  578 RMS= 0.99963E-03 Markov E=    -396.5083830     t=   271714.5
Qu      69499 E=     -392.4178713597 steps=  486 RMS= 0.95552E-03 Markov E=    -396.5083830     t=   271716.1
Qu      69500 E=     -389.4594179408 steps=  694 RMS= 0.63615E-03 Markov E=    -396.5083830     t=   271718.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      69501 E=     -396.9489749005 steps=  969 RMS= 0.93911E-03 Markov E=    -396.5083830     t=   271723.1
Qu      69502 E=     -396.9229010141 steps=  531 RMS= 0.63702E-03 Markov E=    -396.9489749     t=   271725.0
Qu      69503 E=     -395.0953455501 steps=  730 RMS= 0.92125E-03 Markov E=    -396.9229010     t=   271727.9
Qu      69504 E=     -398.4365752730 steps=  470 RMS= 0.80322E-03 Markov E=    -396.9229010     t=   271729.5
Qu      69505 E=     -398.4365188111 steps=  520 RMS= 0.98365E-03 Markov E=    -398.4365753     t=   271731.3
Qu      69506 E=     -398.4364502924 steps=  809 RMS= 0.97202E-03 Markov E=    -398.4365188     t=   271734.7
Qu      69507 E=     -398.4365350796 steps=  598 RMS= 0.74147E-03 Markov E=    -398.4364503     t=   271737.0
Qu      69508 E=     -396.1070952862 steps=  728 RMS= 0.83975E-03 Markov E=    -398.4365351     t=   271739.9
Qu      69509 E=     -389.0937886469 steps=  685 RMS= 0.88206E-03 Markov E=    -398.4365351     t=   271742.5
Qu      69510 E=     -395.7403043761 steps=  491 RMS= 0.81804E-03 Markov E=    -398.4365351     t=   271744.2
Qu      69511 E=     -393.4231590102 steps=  699 RMS= 0.87277E-03 Markov E=    -398.4365351     t=   271746.9
Qu      69512 E=     -398.4365171977 steps=  548 RMS= 0.94865E-03 Markov E=    -398.4365351     t=   271748.9
Qu      69513 E=     -398.4398199940 steps=  754 RMS= 0.92251E-03 Markov E=    -398.4365172     t=   271751.9
Qu      69514 E=     -397.5707477056 steps=  957 RMS= 0.93452E-03 Markov E=    -398.4398200     t=   271756.1
Qu      69515 E=     -391.3577788145 steps=  486 RMS= 0.89131E-03 Markov E=    -398.4398200     t=   271757.8
Qu      69516 E=     -398.4365428249 steps=  452 RMS= 0.82842E-03 Markov E=    -398.4398200     t=   271759.2
Qu      69517 E=     -397.2300895593 steps=  702 RMS= 0.99073E-03 Markov E=    -398.4365428     t=   271762.1
Qu      69518 E=     -398.4365023080 steps=  466 RMS= 0.83910E-03 Markov E=    -398.4365428     t=   271763.6
Qu      69519 E=     -394.0203820437 steps=  613 RMS= 0.82225E-03 Markov E=    -398.4365023     t=   271766.0
Qu      69520 E=     -398.4365248419 steps=  414 RMS= 0.79658E-03 Markov E=    -398.4365023     t=   271767.2
Qu      69521 E=     -399.5673011245 steps=  626 RMS= 0.86943E-03 Markov E=    -398.4365248     t=   271769.6
Qu      69522 E=     -399.5675112343 steps=  425 RMS= 0.94030E-03 Markov E=    -399.5673011     t=   271770.9
Qu      69523 E=     -389.8929148300 steps= 1377 RMS= 0.88455E-03 Markov E=    -399.5675112     t=   271777.5
Qu      69524 E=     -392.9912346943 steps=  914 RMS= 0.83866E-03 Markov E=    -399.5675112     t=   271781.3
Qu      69525 E=     -394.0317115908 steps=  657 RMS= 0.90805E-03 Markov E=    -399.5675112     t=   271783.9
Qu      69526 E=     -399.5675380271 steps=  537 RMS= 0.98368E-03 Markov E=    -399.5675112     t=   271785.9
Qu      69527 E=     -392.2046714695 steps=  881 RMS= 0.69670E-03 Markov E=    -399.5675380     t=   271789.6
Qu      69528 E=     -388.7608217655 steps=  849 RMS= 0.75573E-03 Markov E=    -399.5675380     t=   271793.1
Qu      69529 E=     -399.5675409792 steps=  440 RMS= 0.98987E-03 Markov E=    -399.5675380     t=   271794.5
Qu      69530 E=     -399.5675170288 steps=  433 RMS= 0.87355E-03 Markov E=    -399.5675410     t=   271795.9
Qu      69531 E=     2994.0638149907 steps=  960 RMS= 0.93205E-03 Markov E=    -399.5675170     t=   271800.1
Qu      69532 E=     -382.3826731409 steps=  873 RMS= 0.98049E-03 Markov E=    -399.5675170     t=   271803.7
Qu      69533 E=     -394.3052111543 steps=  432 RMS= 0.94955E-03 Markov E=    -399.5675170     t=   271805.1
Qu      69534 E=     -399.5675210412 steps=  471 RMS= 0.96071E-03 Markov E=    -399.5675170     t=   271806.6
Qu      69535 E=     -399.5675437902 steps=  435 RMS= 0.97848E-03 Markov E=    -399.5675210     t=   271808.0
Qu      69536 E=     -396.1763248438 steps=  548 RMS= 0.86570E-03 Markov E=    -399.5675438     t=   271810.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69537  did not converge
Qu      69537 E=     -382.5852826061 steps=  994 RMS= 0.33702E-01 Markov E=    -399.5675438     t=   271814.6
Qu      69538 E=     -397.3284645315 steps=  542 RMS= 0.90759E-03 Markov E=    -399.5675438     t=   271816.6
Qu      69539 E=     -398.5428542827 steps=  657 RMS= 0.79139E-03 Markov E=    -399.5675438     t=   271819.2
Qu      69540 E=     -396.1144147305 steps=  629 RMS= 0.90861E-03 Markov E=    -398.5428543     t=   271821.7
Qu      69541 E=     -396.1141307942 steps=  586 RMS= 0.83857E-03 Markov E=    -396.1144147     t=   271824.0
Qu      69542 E=     -388.1280743143 steps=  623 RMS= 0.83239E-03 Markov E=    -396.1141308     t=   271826.4
Qu      69543 E=     -394.8360076408 steps=  471 RMS= 0.98628E-03 Markov E=    -396.1141308     t=   271828.0
Qu      69544 E=     -389.5494649651 steps=  605 RMS= 0.90779E-03 Markov E=    -394.8360076     t=   271830.4
Qu      69545 E=     -395.3561236408 steps=  506 RMS= 0.85724E-03 Markov E=    -394.8360076     t=   271832.2
Qu      69546 E=     -389.5806989732 steps=  583 RMS= 0.84668E-03 Markov E=    -395.3561236     t=   271834.4
Qu      69547 E=     -388.4434241955 steps=  702 RMS= 0.89704E-03 Markov E=    -389.5806990     t=   271837.3
Qu      69548 E=     -387.4204521478 steps=  702 RMS= 0.81745E-03 Markov E=    -389.5806990     t=   271840.1
Qu      69549 E=     -387.4204449904 steps=  646 RMS= 0.56784E-03 Markov E=    -387.4204521     t=   271842.6
Qu      69550 E=     -387.4205274722 steps=  478 RMS= 0.78333E-03 Markov E=    -387.4204450     t=   271844.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      69551 E=     -387.4204986261 steps=  409 RMS= 0.98294E-03 Markov E=    -387.4205275     t=   271845.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69552  did not converge
Qu      69552 E=     -385.2448991208 steps=  980 RMS= 0.60213E-02 Markov E=    -387.4204986     t=   271849.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69553  did not converge
Qu      69553 E=     -386.1914432119 steps=  990 RMS= 0.98864E-02 Markov E=    -387.4204986     t=   271854.3
Qu      69554 E=     -386.1014703076 steps=  660 RMS= 0.88293E-03 Markov E=    -386.1914432     t=   271856.8
Qu      69555 E=     -392.6625040314 steps=  898 RMS= 0.95889E-03 Markov E=    -386.1014703     t=   271860.7
Qu      69556 E=     -393.2870396799 steps=  668 RMS= 0.99063E-03 Markov E=    -392.6625040     t=   271863.3
Qu      69557 E=     -393.5165998323 steps=  418 RMS= 0.90859E-03 Markov E=    -393.2870397     t=   271864.6
Qu      69558 E=     -393.2201801178 steps=  467 RMS= 0.79249E-03 Markov E=    -393.5165998     t=   271866.1
Qu      69559 E=     -393.5166038724 steps=  501 RMS= 0.89001E-03 Markov E=    -393.2201801     t=   271867.8
Qu      69560 E=     -393.5165468833 steps=  629 RMS= 0.91718E-03 Markov E=    -393.5166039     t=   271870.1
WARNING - Quench   69561  did not converge
Qu      69561 E=   971436.0463887334 steps=10000 RMS= 0.15532     Markov E=    -393.5165469     t=   271925.2
Qu      69562 E=     -393.5165695924 steps=  450 RMS= 0.75195E-03 Markov E=    -393.5165469     t=   271926.6
Qu      69563 E=     -395.9594101051 steps=  668 RMS= 0.93670E-03 Markov E=    -393.5165696     t=   271929.1
Qu      69564 E=     -395.9594032864 steps=  545 RMS= 0.92930E-03 Markov E=    -395.9594101     t=   271931.1
WARNING - Quench   69565  did not converge
Qu      69565 E=  1442195.9883677650 steps=10000 RMS= 0.87309     Markov E=    -395.9594033     t=   271986.2
Qu      69566 E=     -390.8844267214 steps=  895 RMS= 0.87187E-03 Markov E=    -395.9594033     t=   271990.0
Qu      69567 E=     -392.8498535100 steps=  749 RMS= 0.83432E-03 Markov E=    -395.9594033     t=   271993.0
Qu      69568 E=     -393.2941337216 steps=  701 RMS= 0.90202E-03 Markov E=    -395.9594033     t=   271995.7
Qu      69569 E=     -395.1289989620 steps=  715 RMS= 0.91382E-03 Markov E=    -395.9594033     t=   271998.5
Qu      69570 E=     -395.1291116885 steps=  450 RMS= 0.84249E-03 Markov E=    -395.1289990     t=   271999.9
Qu      69571 E=     -395.1291212478 steps=  522 RMS= 0.89891E-03 Markov E=    -395.1291117     t=   272001.7
Qu      69572 E=     -393.2049259367 steps=  605 RMS= 0.96302E-03 Markov E=    -395.1291212     t=   272003.9
Qu      69573 E=     -395.1291056328 steps=  702 RMS= 0.97815E-03 Markov E=    -393.2049259     t=   272006.7
Qu      69574 E=     -393.2872452457 steps=  633 RMS= 0.83936E-03 Markov E=    -395.1291056     t=   272009.0
WARNING - Quench   69575  did not converge
Qu      69575 E=  1068574.0459400600 steps=10000 RMS= 0.50709     Markov E=    -393.2872452     t=   272064.0
Qu      69576 E=     -389.2937364193 steps=  624 RMS= 0.95954E-03 Markov E=    -393.2872452     t=   272066.3
Qu      69577 E=     -392.9899337683 steps=  488 RMS= 0.79028E-03 Markov E=    -393.2872452     t=   272067.9
Qu      69578 E=     -395.9593956803 steps=  697 RMS= 0.95530E-03 Markov E=    -392.9899338     t=   272070.7
Qu      69579 E=     -391.2376668788 steps=  599 RMS= 0.86885E-03 Markov E=    -395.9593957     t=   272073.0
Qu      69580 E=     -395.1291674571 steps=  843 RMS= 0.63201E-03 Markov E=    -395.9593957     t=   272076.6
Qu      69581 E=     -395.0523827093 steps=  680 RMS= 0.92535E-03 Markov E=    -395.1291675     t=   272079.4
WARNING - Quench   69582  did not converge
Qu      69582 E=  1006208.2902165780 steps=10000 RMS=  4.6467     Markov E=    -395.0523827     t=   272133.8
Qu      69583 E=     -395.0523158484 steps=  499 RMS= 0.96956E-03 Markov E=    -395.0523827     t=   272135.4
Qu      69584 E=     -395.0523245437 steps=  427 RMS= 0.94106E-03 Markov E=    -395.0523158     t=   272136.7
Qu      69585 E=     -395.0523682242 steps=  456 RMS= 0.93754E-03 Markov E=    -395.0523245     t=   272138.1
Qu      69586 E=     -392.9708797721 steps=  490 RMS= 0.92986E-03 Markov E=    -395.0523682     t=   272139.7
Qu      69587 E=     -395.1291556529 steps=  590 RMS= 0.65874E-03 Markov E=    -395.0523682     t=   272141.8
Qu      69588 E=     -395.1291176221 steps=  516 RMS= 0.88343E-03 Markov E=    -395.1291557     t=   272143.6
Qu      69589 E=     -393.2873542771 steps=  547 RMS= 0.96941E-03 Markov E=    -395.1291176     t=   272145.5
Qu      69590 E=     -392.1696379406 steps=  663 RMS= 0.85956E-03 Markov E=    -395.1291176     t=   272148.0
Qu      69591 E=     -395.1290783644 steps=  449 RMS= 0.93356E-03 Markov E=    -395.1291176     t=   272149.4
Qu      69592 E=     -393.3658440656 steps=  632 RMS= 0.99557E-03 Markov E=    -395.1290784     t=   272151.8
Qu      69593 E=     -394.9320927356 steps=  819 RMS= 0.85285E-03 Markov E=    -395.1290784     t=   272155.3
Qu      69594 E=     -393.2211755363 steps=  777 RMS= 0.87536E-03 Markov E=    -394.9320927     t=   272158.5
Qu      69595 E=     -390.9761698452 steps=  720 RMS= 0.78139E-03 Markov E=    -394.9320927     t=   272161.4
Qu      69596 E=     -394.9320041130 steps=  437 RMS= 0.78642E-03 Markov E=    -394.9320927     t=   272162.8
Qu      69597 E=     -394.7353200867 steps=  636 RMS= 0.62211E-03 Markov E=    -394.9320041     t=   272165.2
Qu      69598 E=     -394.7352070061 steps=  778 RMS= 0.85056E-03 Markov E=    -394.7353201     t=   272168.5
Qu      69599 E=     -386.5460645489 steps=  912 RMS= 0.99725E-03 Markov E=    -394.7352070     t=   272172.5
Qu      69600 E=     -391.8823757674 steps=  696 RMS= 0.68557E-03 Markov E=    -394.7352070     t=   272175.3
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      69601 E=     -394.5050316065 steps=  543 RMS= 0.95157E-03 Markov E=    -394.7352070     t=   272177.3
Qu      69602 E=     -394.7353442898 steps=  800 RMS= 0.94409E-03 Markov E=    -394.5050316     t=   272180.7
Qu      69603 E=     -394.7351985147 steps=  376 RMS= 0.88722E-03 Markov E=    -394.7353443     t=   272181.8
Qu      69604 E=     -393.2202867465 steps=  688 RMS= 0.83162E-03 Markov E=    -394.7351985     t=   272184.5
Qu      69605 E=     -395.6321475427 steps=  607 RMS= 0.94392E-03 Markov E=    -394.7351985     t=   272186.8
Qu      69606 E=     -395.6737957551 steps=  509 RMS= 0.90735E-03 Markov E=    -395.6321475     t=   272188.5
Qu      69607 E=     -395.4449926278 steps=  680 RMS= 0.77764E-03 Markov E=    -395.6737958     t=   272191.2
Qu      69608 E=     -396.6188443554 steps=  716 RMS= 0.93034E-03 Markov E=    -395.4449926     t=   272194.1
Qu      69609 E=     -394.5050074792 steps=  689 RMS= 0.47297E-03 Markov E=    -396.6188444     t=   272196.8
Qu      69610 E=     -395.1452109329 steps=  609 RMS= 0.83300E-03 Markov E=    -396.6188444     t=   272199.1
Qu      69611 E=     -392.7661594520 steps=  932 RMS= 0.89413E-03 Markov E=    -395.1452109     t=   272203.0
Qu      69612 E=     -394.5325217395 steps=  552 RMS= 0.89569E-03 Markov E=    -395.1452109     t=   272204.9
Qu      69613 E=     -394.2813787292 steps=  860 RMS= 0.97730E-03 Markov E=    -395.1452109     t=   272208.6
Qu      69614 E=     -390.3254575288 steps=  835 RMS= 0.87892E-03 Markov E=    -395.1452109     t=   272211.9
Qu      69615 E=     -391.4483642513 steps=  750 RMS= 0.92168E-03 Markov E=    -395.1452109     t=   272214.9
Qu      69616 E=     -395.1452756932 steps=  484 RMS= 0.84970E-03 Markov E=    -395.1452109     t=   272216.5
Qu      69617 E=     -397.7049682191 steps=  645 RMS= 0.78424E-03 Markov E=    -395.1452757     t=   272218.9
Qu      69618 E=     -392.7671603021 steps=  925 RMS= 0.79395E-03 Markov E=    -397.7049682     t=   272222.8
Qu      69619 E=     -397.7463678877 steps=  915 RMS= 0.87784E-03 Markov E=    -397.7049682     t=   272226.6
Qu      69620 E=     -397.7463431312 steps=  729 RMS= 0.85869E-03 Markov E=    -397.7463679     t=   272229.5
Qu      69621 E=     -386.9712594487 steps= 1234 RMS= 0.82410E-03 Markov E=    -397.7463431     t=   272235.1
Qu      69622 E=     -397.7462445729 steps=  611 RMS= 0.95152E-03 Markov E=    -397.7463431     t=   272237.4
Qu      69623 E=     -397.7459612448 steps=  476 RMS= 0.90227E-03 Markov E=    -397.7462446     t=   272238.9
Qu      69624 E=     -393.8048499188 steps=  733 RMS= 0.96392E-03 Markov E=    -397.7459612     t=   272241.8
Qu      69625 E=     -393.0750658156 steps=  700 RMS= 0.99458E-03 Markov E=    -397.7459612     t=   272244.5
Qu      69626 E=     -395.1452451708 steps=  685 RMS= 0.66921E-03 Markov E=    -397.7459612     t=   272247.2
Qu      69627 E=     -397.7046428170 steps=  509 RMS= 0.72448E-03 Markov E=    -397.7459612     t=   272249.0
Qu      69628 E=     -392.9835847167 steps=  492 RMS= 0.97290E-03 Markov E=    -397.7459612     t=   272250.6
Qu      69629 E=     -393.3080324515 steps=  504 RMS= 0.84447E-03 Markov E=    -392.9835847     t=   272252.4
Qu      69630 E=     -386.9301992062 steps=  873 RMS= 0.66624E-03 Markov E=    -393.3080325     t=   272256.1
Qu      69631 E=     -387.2443029134 steps= 1031 RMS= 0.79962E-03 Markov E=    -393.3080325     t=   272260.7
Qu      69632 E=     -393.8136283874 steps=  698 RMS= 0.57123E-03 Markov E=    -393.3080325     t=   272263.6
Qu      69633 E=     -392.0791126385 steps=  731 RMS= 0.98337E-03 Markov E=    -393.8136284     t=   272266.6
Qu      69634 E=     -389.7206152971 steps=  717 RMS= 0.80503E-03 Markov E=    -393.8136284     t=   272269.3
Qu      69635 E=     -393.8048990365 steps=  659 RMS= 0.61561E-03 Markov E=    -393.8136284     t=   272271.9
Qu      69636 E=     -393.8048434188 steps=  483 RMS= 0.89159E-03 Markov E=    -393.8048990     t=   272273.5
Qu      69637 E=     -392.4658880576 steps=  980 RMS= 0.54843E-03 Markov E=    -393.8048434     t=   272277.8
Qu      69638 E=     -393.8048030073 steps=  477 RMS= 0.99082E-03 Markov E=    -393.8048434     t=   272279.4
Qu      69639 E=     -395.7032731697 steps=  897 RMS= 0.94533E-03 Markov E=    -393.8048030     t=   272283.2
Qu      69640 E=     -394.8669816167 steps=  829 RMS= 0.78452E-03 Markov E=    -395.7032732     t=   272286.6
Qu      69641 E=     -395.7032364784 steps=  592 RMS= 0.92171E-03 Markov E=    -395.7032732     t=   272288.9
Qu      69642 E=     -389.0790313011 steps=  482 RMS= 0.97393E-03 Markov E=    -395.7032365     t=   272290.5
Qu      69643 E=     -395.7038387434 steps=  825 RMS= 0.79625E-03 Markov E=    -395.7032365     t=   272293.9
Qu      69644 E=     -395.5127602679 steps=  741 RMS= 0.83374E-03 Markov E=    -395.7038387     t=   272296.8
Qu      69645 E=     -393.6642076091 steps=  600 RMS= 0.84472E-03 Markov E=    -395.5127603     t=   272299.0
Qu      69646 E=     -393.6642283396 steps=  502 RMS= 0.92211E-03 Markov E=    -393.6642076     t=   272300.7
Qu      69647 E=     -395.5183907069 steps=  571 RMS= 0.98865E-03 Markov E=    -393.6642283     t=   272302.7
Qu      69648 E=     -393.6727864491 steps=  864 RMS= 0.83462E-03 Markov E=    -395.5183907     t=   272306.2
Qu      69649 E=     -395.5128395338 steps=  694 RMS= 0.93374E-03 Markov E=    -395.5183907     t=   272308.9
Qu      69650 E=     -392.2386403982 steps=  634 RMS= 0.94058E-03 Markov E=    -395.5128395     t=   272311.3
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      69651 E=     -386.4663854399 steps=  858 RMS= 0.97254E-03 Markov E=    -395.5128395     t=   272314.8
Qu      69652 E=     -393.3611944917 steps=  791 RMS= 0.73629E-03 Markov E=    -395.5128395     t=   272318.1
Qu      69653 E=     -393.7293039607 steps=  836 RMS= 0.83211E-03 Markov E=    -395.5128395     t=   272321.6
Qu      69654 E=     1559.0569205623 steps= 1019 RMS= 0.83474E-03 Markov E=    -393.7293040     t=   272326.1
Qu      69655 E=     -389.2355752650 steps= 1103 RMS= 0.69683E-03 Markov E=    -393.7293040     t=   272331.1
Qu      69656 E=     -393.3735651691 steps=  498 RMS= 0.90199E-03 Markov E=    -393.7293040     t=   272332.8
Qu      69657 E=     -381.6279200885 steps=  666 RMS= 0.87920E-03 Markov E=    -393.3735652     t=   272335.3
Qu      69658 E=     -388.9258442447 steps=  806 RMS= 0.50334E-03 Markov E=    -393.3735652     t=   272338.6
WARNING - Quench   69659  did not converge
Qu      69659 E=  1013462.0878900580 steps=10000 RMS=  2.3100     Markov E=    -393.3735652     t=   272393.1
Qu      69660 E=   147691.5324726621 steps= 5655 RMS= 0.99121E-03 Markov E=    -393.3735652     t=   272421.7
WARNING - Quench   69661  did not converge
Qu      69661 E=   996054.9477425581 steps=10000 RMS= 0.91708     Markov E=    -393.3735652     t=   272476.4
Qu      69662 E=   147627.6711503016 steps= 5123 RMS= 0.85344E-03 Markov E=    -393.3735652     t=   272503.2
Qu      69663 E=     -393.2404742492 steps=  865 RMS= 0.98032E-03 Markov E=    -393.3735652     t=   272506.9
Qu      69664 E=     -392.2385855105 steps=  663 RMS= 0.96331E-03 Markov E=    -393.2404742     t=   272509.4
Qu      69665 E=     -389.2430136889 steps=  804 RMS= 0.95839E-03 Markov E=    -393.2404742     t=   272512.7
Qu      69666 E=     -390.3477881197 steps=  657 RMS= 0.92188E-03 Markov E=    -393.2404742     t=   272515.1
Qu      69667 E=     -386.1769458942 steps=  759 RMS= 0.58695E-03 Markov E=    -393.2404742     t=   272518.1
Qu      69668 E=     -393.2451091249 steps=  752 RMS= 0.75129E-03 Markov E=    -393.2404742     t=   272521.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69669  did not converge
Qu      69669 E=     -383.8763540604 steps=  997 RMS= 0.20005E-01 Markov E=    -393.2451091     t=   272525.3
Qu      69670 E=     -390.3833269318 steps=  630 RMS= 0.68519E-03 Markov E=    -393.2451091     t=   272527.7
Qu      69671 E=     -393.2406916608 steps=  764 RMS= 0.91504E-03 Markov E=    -393.2451091     t=   272530.8
Qu      69672 E=     -393.2408539047 steps=  491 RMS= 0.76348E-03 Markov E=    -393.2406917     t=   272532.4
Qu      69673 E=     -396.4321615351 steps=  509 RMS= 0.94311E-03 Markov E=    -393.2408539     t=   272534.2
Qu      69674 E=     -393.3612514981 steps=  530 RMS= 0.90698E-03 Markov E=    -396.4321615     t=   272536.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69675  did not converge
Qu      69675 E=     -391.7941458235 steps=  982 RMS= 0.60213E+06 Markov E=    -396.4321615     t=   272540.3
Qu      69676 E=     -394.8677321170 steps=  790 RMS= 0.87151E-03 Markov E=    -396.4321615     t=   272543.5
Qu      69677 E=     -392.9411886346 steps=  562 RMS= 0.90504E-03 Markov E=    -396.4321615     t=   272545.5
Qu      69678 E=     2086.6098199983 steps=  763 RMS= 0.62678E-03 Markov E=    -392.9411886     t=   272548.6
Qu      69679 E=     -392.9412254491 steps=  440 RMS= 0.99292E-03 Markov E=    -392.9411886     t=   272550.0
Qu      69680 E=     -392.9412688184 steps=  495 RMS= 0.86278E-03 Markov E=    -392.9412254     t=   272551.6
WARNING - Quench   69681  did not converge
Qu      69681 E=  1771307.8562175600 steps=10000 RMS=  11.870     Markov E=    -392.9412688     t=   272605.2
Qu      69682 E=     -393.3612702811 steps=  498 RMS= 0.69929E-03 Markov E=    -392.9412688     t=   272606.9
Qu      69683 E=     -391.7339396776 steps=  646 RMS= 0.98015E-03 Markov E=    -393.3612703     t=   272609.3
Qu      69684 E=     -393.6977260754 steps=  648 RMS= 0.94891E-03 Markov E=    -393.3612703     t=   272611.7
Qu      69685 E=     -393.6641852458 steps=  362 RMS= 0.85807E-03 Markov E=    -393.6977261     t=   272612.7
Qu      69686 E=     -387.4674183984 steps=  665 RMS= 0.78237E-03 Markov E=    -393.6977261     t=   272615.3
Qu      69687 E=     -393.6641985001 steps=  562 RMS= 0.91875E-03 Markov E=    -393.6977261     t=   272617.2
Qu      69688 E=     -393.6869636175 steps=  686 RMS= 0.90502E-03 Markov E=    -393.6641985     t=   272619.9
Qu      69689 E=     -393.6641996125 steps=  711 RMS= 0.83804E-03 Markov E=    -393.6869636     t=   272622.7
Qu      69690 E=     -393.6183940436 steps=  634 RMS= 0.96262E-03 Markov E=    -393.6641996     t=   272625.0
Qu      69691 E=     -381.5857068497 steps=  805 RMS= 0.85478E-03 Markov E=    -393.6641996     t=   272628.2
Qu      69692 E=     -393.6657928701 steps=  601 RMS= 0.88770E-03 Markov E=    -393.6641996     t=   272630.4
Qu      69693 E=     4137.2128150867 steps=  947 RMS= 0.64605E-03 Markov E=    -393.6657929     t=   272634.4
Qu      69694 E=     -393.3689453095 steps=  814 RMS= 0.55941E-03 Markov E=    -393.6657929     t=   272637.8
Qu      69695 E=     -393.6641841754 steps=  413 RMS= 0.99221E-03 Markov E=    -393.6657929     t=   272639.0
Qu      69696 E=     -393.6642303485 steps=  586 RMS= 0.79440E-03 Markov E=    -393.6641842     t=   272641.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69697  did not converge
Qu      69697 E=     -389.4123336433 steps=  997 RMS=  5.2067     Markov E=    -393.6642303     t=   272645.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69698  did not converge
Qu      69698 E=     -393.3164934107 steps=  983 RMS= 0.24050E-01 Markov E=    -393.6642303     t=   272649.8
Qu      69699 E=     -392.4779174372 steps=  859 RMS= 0.94414E-03 Markov E=    -393.3164934     t=   272653.3
Qu      69700 E=     -386.1769627395 steps=  704 RMS= 0.90756E-03 Markov E=    -392.4779174     t=   272656.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      69701 E=     -395.5128507619 steps=  497 RMS= 0.97543E-03 Markov E=    -392.4779174     t=   272657.8
Qu      69702 E=     -395.6385302569 steps=  699 RMS= 0.91468E-03 Markov E=    -395.5128508     t=   272660.5
Qu      69703 E=     -393.6731161363 steps=  689 RMS= 0.74651E-03 Markov E=    -395.6385303     t=   272663.1
Qu      69704 E=     -393.6642139530 steps=  428 RMS= 0.77093E-03 Markov E=    -393.6731161     t=   272664.4
Qu      69705 E=     -393.2409136773 steps=  863 RMS= 0.66285E-03 Markov E=    -393.6642140     t=   272668.0
Qu      69706 E=     -393.2409395971 steps=  441 RMS= 0.98709E-03 Markov E=    -393.2409137     t=   272669.4
Qu      69707 E=     -395.5128488964 steps=  545 RMS= 0.96967E-03 Markov E=    -393.2409396     t=   272671.3
Qu      69708 E=     -380.8516595647 steps=  870 RMS= 0.99283E-03 Markov E=    -395.5128489     t=   272675.0
Qu      69709 E=     -396.5520202692 steps=  921 RMS= 0.78026E-03 Markov E=    -395.5128489     t=   272678.9
Qu      69710 E=     -387.7197939569 steps=  625 RMS= 0.79822E-03 Markov E=    -396.5520203     t=   272681.3
Qu      69711 E=     -393.7278561072 steps=  825 RMS= 0.87464E-03 Markov E=    -396.5520203     t=   272684.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69712  did not converge
Qu      69712 E=     -393.3598070972 steps=  990 RMS= 0.63953E-02 Markov E=    -396.5520203     t=   272689.2
Qu      69713 E=     -397.7203748253 steps=  520 RMS= 0.71945E-03 Markov E=    -396.5520203     t=   272691.0
Qu      69714 E=     -394.3171373552 steps= 1035 RMS= 0.79572E-03 Markov E=    -397.7203748     t=   272695.5
Qu      69715 E=     -389.9015072655 steps=  871 RMS= 0.79337E-03 Markov E=    -397.7203748     t=   272699.0
Qu      69716 E=     -398.3267286203 steps=  725 RMS= 0.99440E-03 Markov E=    -397.7203748     t=   272701.8
Qu      69717 E=     -398.3675559031 steps=  889 RMS= 0.62440E-03 Markov E=    -398.3267286     t=   272705.5
Qu      69718 E=     -387.0989167432 steps=  768 RMS= 0.99775E-03 Markov E=    -398.3675559     t=   272708.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69719  did not converge
Qu      69719 E=  1011020.5928107930 steps= 9612 RMS= 0.71232E-01 Markov E=    -398.3675559     t=   272760.9
Qu      69720 E=     -398.3267094011 steps=  571 RMS= 0.96139E-03 Markov E=    -398.3675559     t=   272763.0
Qu      69721 E=     -398.3264903066 steps=  674 RMS= 0.92833E-03 Markov E=    -398.3267094     t=   272765.6
WARNING - Quench   69722  did not converge
Qu      69722 E=   939760.1761131017 steps=10000 RMS= 0.71116     Markov E=    -398.3264903     t=   272818.7
Qu      69723 E=     -393.2408402959 steps=  861 RMS= 0.94174E-03 Markov E=    -398.3264903     t=   272822.3
Qu      69724 E=     -398.3704977545 steps=  606 RMS= 0.99631E-03 Markov E=    -398.3264903     t=   272824.5
Qu      69725 E=     -398.3704775119 steps=  661 RMS= 0.95160E-03 Markov E=    -398.3704978     t=   272827.1
Qu      69726 E=     -388.4830223421 steps=  969 RMS= 0.86468E-03 Markov E=    -398.3704775     t=   272831.1
Qu      69727 E=     -395.7032224729 steps=  845 RMS= 0.86785E-03 Markov E=    -398.3704775     t=   272834.7
Qu      69728 E=     -394.5920068177 steps=  511 RMS= 0.95370E-03 Markov E=    -398.3704775     t=   272836.4
Qu      69729 E=     -388.3104212140 steps=  904 RMS= 0.52134E-03 Markov E=    -398.3704775     t=   272840.2
Qu      69730 E=     -398.3706444794 steps=  567 RMS= 0.81667E-03 Markov E=    -398.3704775     t=   272842.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69731  did not converge
Qu      69731 E=     -398.3734259401 steps=  991 RMS= 0.23886E-02 Markov E=    -398.3706445     t=   272846.7
Qu      69732 E=     -398.3706875562 steps=  536 RMS= 0.90886E-03 Markov E=    -398.3734259     t=   272848.6
Qu      69733 E=     -398.3704952068 steps=  475 RMS= 0.88724E-03 Markov E=    -398.3706876     t=   272850.1
Qu      69734 E=     -398.3705932162 steps=  520 RMS= 0.89569E-03 Markov E=    -398.3704952     t=   272851.9
Qu      69735 E=     -387.4159134390 steps=  564 RMS= 0.89507E-03 Markov E=    -398.3705932     t=   272853.9
Qu      69736 E=     -393.7259022554 steps=  592 RMS= 0.94077E-03 Markov E=    -398.3705932     t=   272856.1
Qu      69737 E=     -398.3706314201 steps=  507 RMS= 0.88735E-03 Markov E=    -398.3705932     t=   272857.8
Qu      69738 E=     -398.3706100046 steps=  625 RMS= 0.96440E-03 Markov E=    -398.3706314     t=   272860.2
Qu      69739 E=     -393.7014790916 steps=  879 RMS= 0.71706E-03 Markov E=    -398.3706100     t=   272863.9
Qu      69740 E=     -396.5649553387 steps=  540 RMS= 0.85318E-03 Markov E=    -398.3706100     t=   272865.8
Qu      69741 E=     -398.3707197906 steps=  623 RMS= 0.60829E-03 Markov E=    -398.3706100     t=   272868.2
Qu      69742 E=     -396.0573446307 steps=  488 RMS= 0.94454E-03 Markov E=    -398.3707198     t=   272869.8
Qu      69743 E=     -387.7646528589 steps=  639 RMS= 0.76874E-03 Markov E=    -398.3707198     t=   272872.2
Qu      69744 E=     -398.3706497468 steps=  706 RMS= 0.90095E-03 Markov E=    -398.3707198     t=   272875.0
Qu      69745 E=     -387.4159351120 steps=  667 RMS= 0.87285E-03 Markov E=    -398.3706497     t=   272877.6
Qu      69746 E=     -398.3707122852 steps=  644 RMS= 0.82950E-03 Markov E=    -398.3706497     t=   272880.1
Qu      69747 E=     -397.8194459560 steps=  741 RMS= 0.64527E-03 Markov E=    -398.3707123     t=   272883.1
Qu      69748 E=     -393.3612502424 steps=  982 RMS= 0.91266E-03 Markov E=    -398.3707123     t=   272887.4
Qu      69749 E=     -393.3611918471 steps=  567 RMS= 0.59647E-03 Markov E=    -393.3612502     t=   272889.5
Qu      69750 E=     -394.3133858188 steps=  634 RMS= 0.64542E-03 Markov E=    -393.3611918     t=   272891.9
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      69751 E=     -394.3528058764 steps=  810 RMS= 0.80487E-03 Markov E=    -394.3133858     t=   272895.3
Qu      69752 E=     -394.3130956305 steps=  722 RMS= 0.79160E-03 Markov E=    -394.3528059     t=   272898.1
Qu      69753 E=     5472.1247297053 steps=  843 RMS= 0.73205E-03 Markov E=    -394.3130956     t=   272901.5
WARNING - Quench   69754  did not converge
Qu      69754 E=  1034715.6911527740 steps=10000 RMS=  2.3224     Markov E=    -394.3130956     t=   272955.2
Qu      69755 E=     -394.3133641447 steps=  608 RMS= 0.73393E-03 Markov E=    -394.3130956     t=   272957.4
Qu      69756 E=     -394.3134173493 steps=  473 RMS= 0.85284E-03 Markov E=    -394.3133641     t=   272958.9
Qu      69757 E=     -387.1293816373 steps=  696 RMS= 0.74391E-03 Markov E=    -394.3134173     t=   272961.6
Qu      69758 E=     -394.3133843736 steps=  591 RMS= 0.85428E-03 Markov E=    -394.3134173     t=   272963.7
Qu      69759 E=     -394.3133757273 steps=  564 RMS= 0.96082E-03 Markov E=    -394.3133844     t=   272965.7
Qu      69760 E=     -383.3972646314 steps=  524 RMS= 0.92633E-03 Markov E=    -394.3133757     t=   272967.5
Qu      69761 E=     -394.3132124044 steps=  685 RMS= 0.71383E-03 Markov E=    -394.3133757     t=   272970.1
Qu      69762 E=     -394.5791502467 steps=  711 RMS= 0.94972E-03 Markov E=    -394.3132124     t=   272972.9
Qu      69763 E=     -396.3735555934 steps=  598 RMS= 0.79828E-03 Markov E=    -394.5791502     t=   272975.1
Qu      69764 E=     -384.0380126816 steps=  751 RMS= 0.64198E-03 Markov E=    -396.3735556     t=   272978.0
Qu      69765 E=     -396.3840167472 steps=  594 RMS= 0.94100E-03 Markov E=    -396.3735556     t=   272980.2
Qu      69766 E=     -394.3134254797 steps= 1135 RMS= 0.68428E-03 Markov E=    -396.3840167     t=   272985.0
Qu      69767 E=     -394.2271577497 steps=  452 RMS= 0.70456E-03 Markov E=    -394.3134255     t=   272986.5
Qu      69768 E=     -390.3707198674 steps=  847 RMS= 0.69303E-03 Markov E=    -394.2271577     t=   272989.9
Qu      69769 E=     -378.8726354730 steps=  734 RMS= 0.93979E-03 Markov E=    -394.2271577     t=   272992.8
Qu      69770 E=     -393.4162983551 steps=  674 RMS= 0.96913E-03 Markov E=    -394.2271577     t=   272995.3
Qu      69771 E=     -381.0939190714 steps=  900 RMS= 0.71048E-03 Markov E=    -393.4162984     t=   272998.9
Qu      69772 E=     -393.4162932247 steps=  452 RMS= 0.61279E-03 Markov E=    -393.4162984     t=   273000.3
Qu      69773 E=     -394.5403599942 steps=  838 RMS= 0.75908E-03 Markov E=    -393.4162932     t=   273003.7
Qu      69774 E=     -390.8055982375 steps=  686 RMS= 0.73743E-03 Markov E=    -394.5403600     t=   273006.3
Qu      69775 E=     -394.5388598793 steps=  657 RMS= 0.82031E-03 Markov E=    -394.5403600     t=   273008.8
Qu      69776 E=     3325.6436121005 steps=  876 RMS= 0.91986E-03 Markov E=    -394.5388599     t=   273012.3
Qu      69777 E=     -394.5635810454 steps=  767 RMS= 0.77292E-03 Markov E=    -394.5388599     t=   273015.3
Qu      69778 E=     -394.5388517929 steps=  471 RMS= 0.84820E-03 Markov E=    -394.5635810     t=   273016.8
Qu      69779 E=     -394.5386412846 steps=  681 RMS= 0.59644E-03 Markov E=    -394.5388518     t=   273019.5
Qu      69780 E=     -394.3964782190 steps=  925 RMS= 0.74491E-03 Markov E=    -394.5386413     t=   273023.3
WARNING - Quench   69781  did not converge
Qu      69781 E=   969210.7409596622 steps=10000 RMS=  5.2429     Markov E=    -394.3964782     t=   273076.2
Qu      69782 E=     -394.3166342533 steps=  539 RMS= 0.80599E-03 Markov E=    -394.3964782     t=   273078.0
WARNING - Quench   69783  did not converge
Qu      69783 E=  1854205.2098914650 steps=10000 RMS=  1.1402     Markov E=    -394.3166343     t=   273130.8
Qu      69784 E=     -394.3133035185 steps=  758 RMS= 0.97441E-03 Markov E=    -394.3166343     t=   273133.8
Qu      69785 E=     -396.5047581656 steps=  738 RMS= 0.86623E-03 Markov E=    -394.3133035     t=   273136.7
Qu      69786 E=     -396.3735702117 steps=  769 RMS= 0.72997E-03 Markov E=    -396.5047582     t=   273139.7
Qu      69787 E=     -396.3735377612 steps=  716 RMS= 0.75279E-03 Markov E=    -396.3735702     t=   273142.5
Qu      69788 E=     -394.5388198411 steps=  486 RMS= 0.82345E-03 Markov E=    -396.3735378     t=   273144.1
Qu      69789 E=     -394.3519607961 steps=  656 RMS= 0.82584E-03 Markov E=    -394.5388198     t=   273146.6
Qu      69790 E=     -378.0693757373 steps=  743 RMS= 0.90370E-03 Markov E=    -394.3519608     t=   273149.3
Qu      69791 E=     -391.8240980134 steps=  893 RMS= 0.52725E-03 Markov E=    -394.3519608     t=   273152.9
Qu      69792 E=     -394.3379832577 steps=  791 RMS= 0.99345E-03 Markov E=    -394.3519608     t=   273156.1
Qu      69793 E=     -385.1752744279 steps=  833 RMS= 0.99170E-03 Markov E=    -394.3379833     t=   273159.4
Qu      69794 E=     -393.4161867414 steps=  596 RMS= 0.89873E-03 Markov E=    -394.3379833     t=   273161.6
Qu      69795 E=     -394.3133297017 steps=  639 RMS= 0.80631E-03 Markov E=    -394.3379833     t=   273164.0
Qu      69796 E=     -394.2437937433 steps=  712 RMS= 0.93250E-03 Markov E=    -394.3133297     t=   273166.7
Qu      69797 E=     -394.5385608238 steps=  739 RMS= 0.92252E-03 Markov E=    -394.2437937     t=   273169.6
WARNING - Quench   69798  did not converge
Qu      69798 E=   969658.9809417983 steps=10000 RMS= 0.72754     Markov E=    -394.5385608     t=   273222.6
Qu      69799 E=     -394.2673136864 steps=  717 RMS= 0.88150E-03 Markov E=    -394.5385608     t=   273225.4
Qu      69800 E=     -393.3470092798 steps=  966 RMS= 0.92756E-03 Markov E=    -394.2673137     t=   273229.5
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      69801 E=     -394.3213317207 steps=  619 RMS= 0.77267E-03 Markov E=    -394.2673137     t=   273231.9
Qu      69802 E=     -385.6162131035 steps=  855 RMS= 0.94095E-03 Markov E=    -394.3213317     t=   273235.4
Qu      69803 E=     -386.8599637570 steps=  867 RMS= 0.60968E-03 Markov E=    -394.3213317     t=   273238.9
Qu      69804 E=     -394.8040716294 steps=  689 RMS= 0.92863E-03 Markov E=    -394.3213317     t=   273241.5
Qu      69805 E=     -394.7923085340 steps=  607 RMS= 0.95256E-03 Markov E=    -394.8040716     t=   273243.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69806  did not converge
Qu      69806 E=     -397.3140236200 steps=  991 RMS= 0.45558E-02 Markov E=    -394.7923085     t=   273248.2
Qu      69807 E=     -389.0496353473 steps=  503 RMS= 0.95823E-03 Markov E=    -397.3140236     t=   273249.8
Qu      69808 E=     -397.2301428081 steps=  603 RMS= 0.78244E-03 Markov E=    -397.3140236     t=   273252.1
Qu      69809 E=     -391.8658283005 steps=  715 RMS= 0.79191E-03 Markov E=    -397.3140236     t=   273255.0
Qu      69810 E=     -396.8321526884 steps=  698 RMS= 0.88823E-03 Markov E=    -397.3140236     t=   273257.8
Qu      69811 E=     -397.7445495299 steps=  564 RMS= 0.80267E-03 Markov E=    -396.8321527     t=   273259.8
Qu      69812 E=     -372.2381524467 steps=  465 RMS= 0.88607E-03 Markov E=    -397.7445495     t=   273261.3
Qu      69813 E=     -397.6072185096 steps=  620 RMS= 0.93636E-03 Markov E=    -397.7445495     t=   273263.7
Qu      69814 E=     -396.7484625032 steps=  517 RMS= 0.93115E-03 Markov E=    -397.6072185     t=   273265.5
Qu      69815 E=     -383.1834655845 steps=  709 RMS= 0.83950E-03 Markov E=    -396.7484625     t=   273268.3
Qu      69816 E=     -385.2143849908 steps=  770 RMS= 0.78998E-03 Markov E=    -396.7484625     t=   273271.3
Qu      69817 E=     -398.1346800707 steps=  628 RMS= 0.97782E-03 Markov E=    -396.7484625     t=   273273.7
Qu      69818 E=     2129.6778799258 steps=  732 RMS= 0.64024E-03 Markov E=    -398.1346801     t=   273276.6
Qu      69819 E=     -398.1909488169 steps=  765 RMS= 0.58909E-03 Markov E=    -398.1346801     t=   273279.6
Qu      69820 E=     -398.9259379826 steps=  492 RMS= 0.91711E-03 Markov E=    -398.1909488     t=   273281.3
Qu      69821 E=     -397.5217237157 steps=  548 RMS= 0.83029E-03 Markov E=    -398.9259380     t=   273283.3
Qu      69822 E=     -400.1814653974 steps=  733 RMS= 0.84757E-03 Markov E=    -397.5217237     t=   273286.1
Qu      69823 E=     -389.4969142366 steps=  777 RMS= 0.99706E-03 Markov E=    -400.1814654     t=   273289.3
Qu      69824 E=     -400.0907625712 steps=  429 RMS= 0.89763E-03 Markov E=    -400.1814654     t=   273290.6
Qu      69825 E=     -386.9835535811 steps=  739 RMS= 0.82982E-03 Markov E=    -400.0907626     t=   273293.5
Qu      69826 E=     -392.4223245227 steps=  652 RMS= 0.98224E-03 Markov E=    -400.0907626     t=   273295.9
Qu      69827 E=     -394.2864536701 steps=  778 RMS= 0.72288E-03 Markov E=    -400.0907626     t=   273299.1
Qu      69828 E=     -400.1807844668 steps=  672 RMS= 0.89816E-03 Markov E=    -400.0907626     t=   273301.7
Qu      69829 E=     1210.3419367599 steps=  708 RMS= 0.86993E-03 Markov E=    -400.1807845     t=   273304.5
Qu      69830 E=     -395.2876298373 steps=  940 RMS= 0.96338E-03 Markov E=    -400.1807845     t=   273308.4
Qu      69831 E=     -391.5215209998 steps=  610 RMS= 0.92102E-03 Markov E=    -400.1807845     t=   273310.5
Qu      69832 E=     -397.1125378626 steps=  563 RMS= 0.95776E-03 Markov E=    -400.1807845     t=   273312.6
Qu      69833 E=     -395.1708573046 steps=  922 RMS= 0.71296E-03 Markov E=    -400.1807845     t=   273316.4
Qu      69834 E=     -396.7217033236 steps=  473 RMS= 0.94610E-03 Markov E=    -400.1807845     t=   273318.0
Qu      69835 E=     -395.3713044403 steps=  627 RMS= 0.89115E-03 Markov E=    -396.7217033     t=   273320.3
Qu      69836 E=     -396.2776460166 steps=  414 RMS= 0.78964E-03 Markov E=    -396.7217033     t=   273321.6
Qu      69837 E=     -396.8512286464 steps=  676 RMS= 0.94341E-03 Markov E=    -396.7217033     t=   273324.2
Qu      69838 E=     -391.6268817503 steps=  683 RMS= 0.86540E-03 Markov E=    -396.8512286     t=   273326.8
WARNING - Quench   69839  did not converge
Qu      69839 E=  1338446.9397472570 steps=10000 RMS=  10.648     Markov E=    -396.8512286     t=   273379.9
Qu      69840 E=     -394.2847068684 steps=  516 RMS= 0.96042E-03 Markov E=    -396.8512286     t=   273381.6
Qu      69841 E=     -393.8701816559 steps=  658 RMS= 0.98590E-03 Markov E=    -396.8512286     t=   273384.2
Qu      69842 E=     -393.4438329233 steps=  762 RMS= 0.56428E-03 Markov E=    -396.8512286     t=   273387.3
Qu      69843 E=     -396.8512012116 steps=  352 RMS= 0.90059E-03 Markov E=    -396.8512286     t=   273388.3
WARNING - Quench   69844  did not converge
Qu      69844 E=  1070604.4280573380 steps=10000 RMS=  1.0150     Markov E=    -396.8512012     t=   273441.3
Qu      69845 E=     -395.3875393533 steps=  683 RMS= 0.99255E-03 Markov E=    -396.8512012     t=   273444.0
Qu      69846 E=     -392.3465050863 steps=  676 RMS= 0.92648E-03 Markov E=    -396.8512012     t=   273446.5
Qu      69847 E=     -393.0342390158 steps=  678 RMS= 0.72816E-03 Markov E=    -396.8512012     t=   273449.1
Qu      69848 E=     -391.3245512675 steps=  725 RMS= 0.57424E-03 Markov E=    -396.8512012     t=   273451.9
Qu      69849 E=     -390.4225428756 steps=  821 RMS= 0.75496E-03 Markov E=    -396.8512012     t=   273455.1
Qu      69850 E=     -396.0761118246 steps=  689 RMS= 0.99916E-03 Markov E=    -396.8512012     t=   273457.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      69851 E=     -392.4716839348 steps=  632 RMS= 0.88784E-03 Markov E=    -396.0761118     t=   273460.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69852  did not converge
Qu      69852 E=     -383.8044003809 steps=  989 RMS= 0.40252E-01 Markov E=    -396.0761118     t=   273464.5
Qu      69853 E=     -367.6071070178 steps=  667 RMS= 0.88898E-03 Markov E=    -396.0761118     t=   273467.1
Qu      69854 E=     -389.5069026628 steps=  878 RMS= 0.66539E-03 Markov E=    -396.0761118     t=   273470.7
Qu      69855 E=     -390.9210573877 steps=  872 RMS= 0.97633E-03 Markov E=    -389.5069027     t=   273474.4
Qu      69856 E=     -391.0778967293 steps=  855 RMS= 0.89933E-03 Markov E=    -390.9210574     t=   273477.9
Qu      69857 E=     -391.0782203254 steps=  696 RMS= 0.97686E-03 Markov E=    -391.0778967     t=   273480.6
Qu      69858 E=     -387.0472413639 steps=  596 RMS= 0.88184E-03 Markov E=    -391.0782203     t=   273482.7
Qu      69859 E=     -391.5985952730 steps=  778 RMS= 0.48483E-03 Markov E=    -391.0782203     t=   273485.9
Qu      69860 E=     -386.9923079258 steps=  662 RMS= 0.94751E-03 Markov E=    -391.5985953     t=   273488.4
Qu      69861 E=     -397.0574445963 steps=  437 RMS= 0.68269E-03 Markov E=    -391.5985953     t=   273489.8
Qu      69862 E=     -392.8317071086 steps=  849 RMS= 0.86162E-03 Markov E=    -397.0574446     t=   273493.4
Qu      69863 E=     -390.7879751862 steps=  829 RMS= 0.90788E-03 Markov E=    -397.0574446     t=   273496.8
Qu      69864 E=     -390.9343916037 steps=  687 RMS= 0.88010E-03 Markov E=    -397.0574446     t=   273499.5
Qu      69865 E=     -390.1172636892 steps=  757 RMS= 0.89650E-03 Markov E=    -397.0574446     t=   273502.5
Qu      69866 E=     -390.9318450741 steps=  658 RMS= 0.92155E-03 Markov E=    -397.0574446     t=   273505.0
Qu      69867 E=     -390.6845767669 steps=  766 RMS= 0.84064E-03 Markov E=    -397.0574446     t=   273508.1
Qu      69868 E=     -397.7743920792 steps=  401 RMS= 0.91110E-03 Markov E=    -397.0574446     t=   273509.3
Qu      69869 E=     -391.5961872092 steps=  530 RMS= 0.94317E-03 Markov E=    -397.7743921     t=   273511.1
Qu      69870 E=     -386.8070368531 steps=  844 RMS= 0.58369E-03 Markov E=    -397.7743921     t=   273514.4
Qu      69871 E=     -380.5522572704 steps=  886 RMS= 0.74010E-03 Markov E=    -397.7743921     t=   273518.1
Qu      69872 E=     -384.4234070217 steps=  803 RMS= 0.98517E-03 Markov E=    -397.7743921     t=   273521.5
Qu      69873 E=     -396.2219869004 steps=  472 RMS= 0.90696E-03 Markov E=    -397.7743921     t=   273523.0
Qu      69874 E=     -386.9763445861 steps=  751 RMS= 0.98980E-03 Markov E=    -397.7743921     t=   273526.0
Qu      69875 E=     -395.5171191885 steps=  914 RMS= 0.94555E-03 Markov E=    -397.7743921     t=   273529.9
Qu      69876 E=     -392.8669398265 steps=  891 RMS= 0.97020E-03 Markov E=    -395.5171192     t=   273533.6
Qu      69877 E=     -395.4669950728 steps=  657 RMS= 0.68150E-03 Markov E=    -395.5171192     t=   273536.1
Qu      69878 E=     -397.5993706635 steps=  580 RMS= 0.88803E-03 Markov E=    -395.5171192     t=   273538.2
Qu      69879 E=     -392.7389088215 steps=  585 RMS= 0.92718E-03 Markov E=    -397.5993707     t=   273540.4
Qu      69880 E=     -389.1138112654 steps=  762 RMS= 0.83371E-03 Markov E=    -397.5993707     t=   273543.4
Qu      69881 E=     -393.8026592479 steps=  370 RMS= 0.99339E-03 Markov E=    -397.5993707     t=   273544.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69882  did not converge
Qu      69882 E=     -390.8736870029 steps=  994 RMS= 0.42687E-01 Markov E=    -393.8026592     t=   273548.8
Qu      69883 E=     -394.6254664148 steps=  631 RMS= 0.95006E-03 Markov E=    -393.8026592     t=   273551.2
Qu      69884 E=     -389.6562276207 steps= 1261 RMS= 0.78404E-03 Markov E=    -394.6254664     t=   273556.8
Qu      69885 E=     -391.2469053124 steps=  546 RMS= 0.73561E-03 Markov E=    -394.6254664     t=   273558.8
Qu      69886 E=     -388.9823862870 steps=  815 RMS= 0.97366E-03 Markov E=    -394.6254664     t=   273562.2
Qu      69887 E=     -401.1445298161 steps=  561 RMS= 0.96077E-03 Markov E=    -394.6254664     t=   273564.2
Qu      69888 E=     -395.3517082424 steps=  631 RMS= 0.79330E-03 Markov E=    -401.1445298     t=   273566.7
Qu      69889 E=     -392.7890694312 steps=  490 RMS= 0.91622E-03 Markov E=    -401.1445298     t=   273568.3
Qu      69890 E=     -392.9134701271 steps=  751 RMS= 0.99341E-03 Markov E=    -401.1445298     t=   273571.2
Qu      69891 E=     -383.2857525303 steps= 1058 RMS= 0.51203E-03 Markov E=    -401.1445298     t=   273575.7
Qu      69892 E=     -390.9570360044 steps=  538 RMS= 0.97580E-03 Markov E=    -401.1445298     t=   273577.5
Qu      69893 E=     -387.2728486978 steps=  786 RMS= 0.90696E-03 Markov E=    -401.1445298     t=   273580.7
Qu      69894 E=     -395.6149445922 steps= 1145 RMS= 0.99669E-03 Markov E=    -401.1445298     t=   273585.7
Qu      69895 E=     -397.6066435561 steps=  482 RMS= 0.99986E-03 Markov E=    -401.1445298     t=   273587.2
Qu      69896 E=     -401.1445308695 steps=  411 RMS= 0.96505E-03 Markov E=    -401.1445298     t=   273588.5
Qu      69897 E=     -388.7235406297 steps=  655 RMS= 0.89375E-03 Markov E=    -401.1445309     t=   273591.0
Qu      69898 E=     -397.8314894895 steps=  423 RMS= 0.97332E-03 Markov E=    -401.1445309     t=   273592.3
Qu      69899 E=     -395.6251016127 steps=  760 RMS= 0.90046E-03 Markov E=    -401.1445309     t=   273595.5
Qu      69900 E=     -382.8784047769 steps=  747 RMS= 0.85240E-03 Markov E=    -401.1445309     t=   273598.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      69901 E=     -391.3216438251 steps=  473 RMS= 0.98513E-03 Markov E=    -401.1445309     t=   273600.0
Qu      69902 E=     -385.4465674979 steps=  697 RMS= 0.75809E-03 Markov E=    -401.1445309     t=   273602.6
Qu      69903 E=     -398.4687321553 steps=  367 RMS= 0.95249E-03 Markov E=    -401.1445309     t=   273603.6
Qu      69904 E=     -401.8463756902 steps=  352 RMS= 0.86658E-03 Markov E=    -398.4687322     t=   273604.6
Qu      69905 E=     3323.5483127155 steps=  955 RMS= 0.51038E-03 Markov E=    -401.8463757     t=   273608.5
Qu      69906 E=     -386.1015981353 steps=  938 RMS= 0.89725E-03 Markov E=    -401.8463757     t=   273612.2
Qu      69907 E=     -382.1203841874 steps=  749 RMS= 0.96260E-03 Markov E=    -401.8463757     t=   273615.0
Qu      69908 E=     -399.8945274067 steps=  488 RMS= 0.99922E-03 Markov E=    -401.8463757     t=   273616.7
Qu      69909 E=     -386.7563605718 steps=  571 RMS= 0.96524E-03 Markov E=    -401.8463757     t=   273618.7
Qu      69910 E=     -385.3441263593 steps=  885 RMS= 0.99312E-03 Markov E=    -401.8463757     t=   273622.4
Qu      69911 E=     -398.4691764024 steps=  492 RMS= 0.82127E-03 Markov E=    -401.8463757     t=   273624.0
Qu      69912 E=     -379.0394261175 steps=  515 RMS= 0.88885E-03 Markov E=    -401.8463757     t=   273625.7
Qu      69913 E=     -396.3416368445 steps=  509 RMS= 0.77464E-03 Markov E=    -401.8463757     t=   273627.5
Qu      69914 E=     -391.2837449990 steps=  730 RMS= 0.82813E-03 Markov E=    -401.8463757     t=   273630.3
Qu      69915 E=     -398.6951066400 steps=  736 RMS= 0.98353E-03 Markov E=    -401.8463757     t=   273633.3
Qu      69916 E=     -398.2387399726 steps=  585 RMS= 0.93288E-03 Markov E=    -401.8463757     t=   273635.5
Qu      69917 E=     -375.3759038371 steps=  724 RMS= 0.95130E-03 Markov E=    -401.8463757     t=   273638.3
Qu      69918 E=     -382.0265886968 steps=  672 RMS= 0.96950E-03 Markov E=    -401.8463757     t=   273640.9
Qu      69919 E=     -392.1447795680 steps=  611 RMS= 0.94553E-03 Markov E=    -401.8463757     t=   273643.1
Qu      69920 E=     -390.4947567880 steps=  433 RMS= 0.92667E-03 Markov E=    -401.8463757     t=   273644.5
Qu      69921 E=     -386.5155909614 steps=  479 RMS= 0.96109E-03 Markov E=    -401.8463757     t=   273646.1
Qu      69922 E=     -395.2975385013 steps=  432 RMS= 0.95530E-03 Markov E=    -401.8463757     t=   273647.4
Qu      69923 E=     -401.8772528226 steps=  681 RMS= 0.91235E-03 Markov E=    -401.8463757     t=   273650.0
Qu      69924 E=     -392.5740363249 steps=  530 RMS= 0.92191E-03 Markov E=    -401.8772528     t=   273651.9
Qu      69925 E=     -391.1669017374 steps=  449 RMS= 0.67424E-03 Markov E=    -401.8772528     t=   273653.4
Qu      69926 E=     -399.8020714560 steps=  394 RMS= 0.87112E-03 Markov E=    -401.8772528     t=   273654.5
Qu      69927 E=     -395.1003017925 steps=  710 RMS= 0.97924E-03 Markov E=    -399.8020715     t=   273657.3
Qu      69928 E=     -394.1119128785 steps=  542 RMS= 0.96637E-03 Markov E=    -399.8020715     t=   273659.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69929  did not converge
Qu      69929 E=     -390.9768518983 steps=  989 RMS= 0.16897E-01 Markov E=    -399.8020715     t=   273663.6
Qu      69930 E=     3314.4578285428 steps=  863 RMS= 0.96644E-03 Markov E=    -399.8020715     t=   273667.0
Qu      69931 E=     -393.5802813125 steps=  499 RMS= 0.89637E-03 Markov E=    -399.8020715     t=   273668.7
Qu      69932 E=     -386.3681992432 steps=  633 RMS= 0.75145E-03 Markov E=    -399.8020715     t=   273671.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69933  did not converge
Qu      69933 E=     1657.1442784068 steps=  991 RMS= 0.22650     Markov E=    -399.8020715     t=   273675.5
Qu      69934 E=     -394.1840991324 steps=  497 RMS= 0.97432E-03 Markov E=    -399.8020715     t=   273677.2
Qu      69935 E=     -386.9147284278 steps= 1136 RMS= 0.85380E-03 Markov E=    -399.8020715     t=   273682.3
Qu      69936 E=     -393.4700864579 steps=  735 RMS= 0.72444E-03 Markov E=    -399.8020715     t=   273685.2
Qu      69937 E=     -394.2527885454 steps=  819 RMS= 0.88191E-03 Markov E=    -399.8020715     t=   273688.5
Qu      69938 E=     -399.8020667662 steps=  406 RMS= 0.82541E-03 Markov E=    -399.8020715     t=   273689.8
Qu      69939 E=     -392.9906447554 steps=  646 RMS= 0.86091E-03 Markov E=    -399.8020668     t=   273692.2
Qu      69940 E=     -393.0169813008 steps=  766 RMS= 0.92780E-03 Markov E=    -399.8020668     t=   273695.3
Qu      69941 E=     -384.9383719895 steps=  798 RMS= 0.76670E-03 Markov E=    -399.8020668     t=   273698.7
Qu      69942 E=     -392.2308501897 steps=  559 RMS= 0.98015E-03 Markov E=    -399.8020668     t=   273700.7
Qu      69943 E=     -388.7005559346 steps=  634 RMS= 0.94393E-03 Markov E=    -399.8020668     t=   273703.1
Qu      69944 E=     -390.0462566788 steps=  768 RMS= 0.89674E-03 Markov E=    -399.8020668     t=   273706.2
Qu      69945 E=     -391.6896707940 steps=  678 RMS= 0.99659E-03 Markov E=    -399.8020668     t=   273708.9
Qu      69946 E=     2976.8176358184 steps=  845 RMS= 0.78120E-03 Markov E=    -399.8020668     t=   273712.5
Qu      69947 E=     -399.8020507648 steps=  385 RMS= 0.77461E-03 Markov E=    -399.8020668     t=   273713.6
Qu      69948 E=     -395.2218648444 steps=  757 RMS= 0.56165E-03 Markov E=    -399.8020508     t=   273716.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69949  did not converge
Qu      69949 E=     -387.7130372108 steps=  996 RMS= 0.84660E-01 Markov E=    -399.8020508     t=   273721.2
Qu      69950 E=     -377.8967848673 steps=  575 RMS= 0.72322E-03 Markov E=    -399.8020508     t=   273723.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      69951 E=     -394.7204099237 steps=  595 RMS= 0.99640E-03 Markov E=    -399.8020508     t=   273725.5
Qu      69952 E=     -382.9014720803 steps=  469 RMS= 0.88691E-03 Markov E=    -399.8020508     t=   273727.0
Qu      69953 E=     -393.4954117460 steps=  648 RMS= 0.94664E-03 Markov E=    -399.8020508     t=   273729.5
WARNING - Quench   69954  did not converge
Qu      69954 E=  1419927.1039183300 steps=10000 RMS=  2.9453     Markov E=    -399.8020508     t=   273781.2
Qu      69955 E=     -391.9875444369 steps=  737 RMS= 0.97201E-03 Markov E=    -399.8020508     t=   273784.1
Qu      69956 E=     -396.2489926859 steps=  401 RMS= 0.84587E-03 Markov E=    -399.8020508     t=   273785.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69957  did not converge
Qu      69957 E=  1047984.8725895250 steps=  166 RMS=  1856.1     Markov E=    -399.8020508     t=   273786.5
LYS  12 in SEG  1 has failed the amide bond check with angle97.658 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      69958 E=     -386.6710547702 steps=  663 RMS= 0.99299E-03 Markov E=    -399.8020508     t=   273789.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   69959  did not converge
Qu      69959 E=   419759.0308292417 steps= 6767 RMS= 0.33607E-02 Markov E=    -399.8020508     t=   273825.5
Qu      69960 E=     -392.1964825444 steps=  650 RMS= 0.64671E-03 Markov E=    -399.8020508     t=   273828.0
Qu      69961 E=     -378.4516231318 steps=  584 RMS= 0.96188E-03 Markov E=    -399.8020508     t=   273830.0
Qu      69962 E=     -398.7793279454 steps=  832 RMS= 0.64313E-03 Markov E=    -399.8020508     t=   273833.6
Qu      69963 E=     -385.2992052737 steps=  653 RMS= 0.95711E-03 Markov E=    -399.8020508     t=   273836.0
Qu      69964 E=     -396.2490169116 steps=  449 RMS= 0.91431E-03 Markov E=    -399.8020508     t=   273837.5
Qu      69965 E=     -387.9132693487 steps= 1172 RMS= 0.93779E-03 Markov E=    -399.8020508     t=   273842.6
Qu      69966 E=     -376.4280266119 steps=  494 RMS= 0.93175E-03 Markov E=    -399.8020508     t=   273844.2
Qu      69967 E=     -388.8195753866 steps=  577 RMS= 0.90776E-03 Markov E=    -399.8020508     t=   273846.3
Qu      69968 E=     -398.6796401034 steps=  633 RMS= 0.96606E-03 Markov E=    -399.8020508     t=   273848.7
Qu      69969 E=     -387.7700457966 steps=  850 RMS= 0.92143E-03 Markov E=    -398.6796401     t=   273852.3
Qu      69970 E=     -388.8693749123 steps=  626 RMS= 0.95089E-03 Markov E=    -398.6796401     t=   273854.7
Qu      69971 E=     -398.2733202516 steps=  620 RMS= 0.96173E-03 Markov E=    -398.6796401     t=   273857.1
Qu      69972 E=     -392.0631849256 steps=  720 RMS= 0.87455E-03 Markov E=    -398.2733203     t=   273859.9
Qu      69973 E=     -396.2793995517 steps=  824 RMS= 0.77008E-03 Markov E=    -398.2733203     t=   273863.3
Qu      69974 E=     -394.6153437836 steps=  434 RMS= 0.80912E-03 Markov E=    -398.2733203     t=   273864.6
Qu      69975 E=     -394.9499200501 steps=  639 RMS= 0.88321E-03 Markov E=    -398.2733203     t=   273867.1
Qu      69976 E=     -390.7313247529 steps=  870 RMS= 0.97518E-03 Markov E=    -398.2733203     t=   273870.7
Qu      69977 E=     -398.2733686500 steps=  513 RMS= 0.90357E-03 Markov E=    -398.2733203     t=   273872.4
Qu      69978 E=     -397.4374651480 steps=  897 RMS= 0.69678E-03 Markov E=    -398.2733686     t=   273876.2
Qu      69979 E=     -392.9125463588 steps=  687 RMS= 0.67776E-03 Markov E=    -398.2733686     t=   273878.9
Qu      69980 E=     -387.7842136097 steps=  839 RMS= 0.97982E-03 Markov E=    -398.2733686     t=   273882.2
Qu      69981 E=     -396.3416528309 steps=  481 RMS= 0.95117E-03 Markov E=    -398.2733686     t=   273883.8
Qu      69982 E=     -384.1245830202 steps=  655 RMS= 0.86995E-03 Markov E=    -396.3416528     t=   273886.3
Qu      69983 E=     2787.7709124822 steps=  925 RMS= 0.93286E-03 Markov E=    -396.3416528     t=   273890.3
Qu      69984 E=     -390.2919163360 steps=  690 RMS= 0.95897E-03 Markov E=    -396.3416528     t=   273893.0
Qu      69985 E=     -393.4828172901 steps=  876 RMS= 0.98021E-03 Markov E=    -396.3416528     t=   273896.7
Qu      69986 E=     -392.0631921499 steps=  716 RMS= 0.44929E-03 Markov E=    -396.3416528     t=   273899.6
Qu      69987 E=     -383.6105923910 steps=  615 RMS= 0.89758E-03 Markov E=    -396.3416528     t=   273901.9
Qu      69988 E=     -396.0189683371 steps=  441 RMS= 0.90920E-03 Markov E=    -396.3416528     t=   273903.3
Qu      69989 E=     -396.0189879950 steps=  428 RMS= 0.64605E-03 Markov E=    -396.0189683     t=   273904.6
Qu      69990 E=     -393.8035554294 steps=  487 RMS= 0.92753E-03 Markov E=    -396.0189880     t=   273906.3
Qu      69991 E=     -396.4572127221 steps=  431 RMS= 0.86878E-03 Markov E=    -396.0189880     t=   273907.6
Qu      69992 E=     -384.7194772572 steps=  592 RMS= 0.68338E-03 Markov E=    -396.4572127     t=   273909.8
Qu      69993 E=     -395.3346001417 steps=  684 RMS= 0.99083E-03 Markov E=    -396.4572127     t=   273912.5
Qu      69994 E=     -384.2600069954 steps=  872 RMS= 0.65914E-03 Markov E=    -395.3346001     t=   273916.2
Qu      69995 E=     -393.4948925592 steps=  408 RMS= 0.85922E-03 Markov E=    -395.3346001     t=   273917.4
Qu      69996 E=     -387.6643176277 steps= 1275 RMS= 0.70747E-03 Markov E=    -395.3346001     t=   273923.1
Qu      69997 E=     -381.9591370230 steps=  777 RMS= 0.56520E-03 Markov E=    -395.3346001     t=   273926.2
Qu      69998 E=     -396.9730163008 steps=  594 RMS= 0.84432E-03 Markov E=    -395.3346001     t=   273928.4
Qu      69999 E=     -392.9894846208 steps=  756 RMS= 0.69295E-03 Markov E=    -396.9730163     t=   273931.5
Qu      70000 E=     -388.1907903472 steps=  589 RMS= 0.77211E-03 Markov E=    -396.9730163     t=   273933.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      70001 E=     -389.0830635590 steps=  399 RMS= 0.97806E-03 Markov E=    -396.9730163     t=   273934.9
Qu      70002 E=     -389.0589950313 steps=  855 RMS= 0.84045E-03 Markov E=    -396.9730163     t=   273938.4
Qu      70003 E=     -389.4102713419 steps= 1119 RMS= 0.92105E-03 Markov E=    -396.9730163     t=   273943.4
Qu      70004 E=     -392.6060428700 steps=  487 RMS= 0.89929E-03 Markov E=    -396.9730163     t=   273945.0
Qu      70005 E=     -394.7112816951 steps=  751 RMS= 0.98304E-03 Markov E=    -396.9730163     t=   273948.1
Qu      70006 E=     -395.1982394984 steps=  443 RMS= 0.95315E-03 Markov E=    -394.7112817     t=   273949.5
WARNING - Quench   70007  did not converge
Qu      70007 E=  1419926.4305588260 steps=10000 RMS=  1.8859     Markov E=    -395.1982395     t=   274001.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70008  did not converge
Qu      70008 E=     -398.5569950828 steps=  983 RMS= 0.84967E-02 Markov E=    -395.1982395     t=   274005.7
WARNING - Quench   70009  did not converge
Qu      70009 E=  1460051.4053126030 steps=10000 RMS= 0.69685     Markov E=    -398.5569951     t=   274060.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70010  did not converge
Qu      70010 E=     -390.6290776802 steps=  985 RMS= 0.31079E-02 Markov E=    -398.5569951     t=   274064.6
Qu      70011 E=     -391.3161455735 steps=  587 RMS= 0.96038E-03 Markov E=    -398.5569951     t=   274066.7
Qu      70012 E=     -399.8915306769 steps=  745 RMS= 0.98306E-03 Markov E=    -398.5569951     t=   274069.8
Qu      70013 E=     -393.9131865825 steps=  674 RMS= 0.88983E-03 Markov E=    -399.8915307     t=   274072.4
Qu      70014 E=     -397.8834308978 steps=  468 RMS= 0.99113E-03 Markov E=    -399.8915307     t=   274073.9
Qu      70015 E=     -404.1989478346 steps=  647 RMS= 0.92898E-03 Markov E=    -399.8915307     t=   274076.4
Qu      70016 E=     -394.0473889882 steps=  671 RMS= 0.92325E-03 Markov E=    -404.1989478     t=   274079.0
Qu      70017 E=     -404.1962841171 steps=  482 RMS= 0.85401E-03 Markov E=    -404.1989478     t=   274080.6
Qu      70018 E=     2965.4922910038 steps=  981 RMS= 0.67374E-03 Markov E=    -404.1962841     t=   274084.9
Qu      70019 E=     -402.3806387072 steps=  499 RMS= 0.58184E-03 Markov E=    -404.1962841     t=   274086.6
Qu      70020 E=     -389.7414054017 steps=  937 RMS= 0.95919E-03 Markov E=    -404.1962841     t=   274090.5
Qu      70021 E=     -402.0503444973 steps=  898 RMS= 0.88809E-03 Markov E=    -404.1962841     t=   274094.2
Qu      70022 E=     -404.2162770128 steps=  771 RMS= 0.93955E-03 Markov E=    -404.1962841     t=   274097.3
Qu      70023 E=     -396.4991353429 steps=  679 RMS= 0.94924E-03 Markov E=    -404.2162770     t=   274099.9
Qu      70024 E=     -400.5590697422 steps=  646 RMS= 0.91475E-03 Markov E=    -404.2162770     t=   274102.3
Qu      70025 E=     -400.5590426296 steps=  710 RMS= 0.98530E-03 Markov E=    -404.2162770     t=   274105.1
Qu      70026 E=     -400.5637854669 steps=  668 RMS= 0.94117E-03 Markov E=    -404.2162770     t=   274107.6
Qu      70027 E=     -397.7111587259 steps=  955 RMS= 0.78106E-03 Markov E=    -404.2162770     t=   274111.7
Qu      70028 E=     -404.1963466828 steps=  527 RMS= 0.99416E-03 Markov E=    -404.2162770     t=   274113.6
Qu      70029 E=     -404.2051340531 steps=  655 RMS= 0.93720E-03 Markov E=    -404.1963467     t=   274116.1
Qu      70030 E=     -398.0655238714 steps=  636 RMS= 0.95768E-03 Markov E=    -404.2051341     t=   274118.5
Qu      70031 E=     -382.6002603161 steps=  564 RMS= 0.91699E-03 Markov E=    -404.2051341     t=   274120.5
Qu      70032 E=     -404.1965933540 steps=  646 RMS= 0.93177E-03 Markov E=    -404.2051341     t=   274123.0
Qu      70033 E=     -404.1963265916 steps=  450 RMS= 0.97558E-03 Markov E=    -404.1965934     t=   274124.4
Qu      70034 E=     -404.1963563032 steps=  583 RMS= 0.66985E-03 Markov E=    -404.1963266     t=   274126.5
Qu      70035 E=     -393.4967867019 steps=  701 RMS= 0.97615E-03 Markov E=    -404.1963563     t=   274129.2
WARNING - Quench   70036  did not converge
Qu      70036 E=  1068191.7737021600 steps=10000 RMS= 0.83606     Markov E=    -404.1963563     t=   274181.5
Qu      70037 E=     -402.3805901877 steps=  500 RMS= 0.73836E-03 Markov E=    -404.1963563     t=   274183.2
Qu      70038 E=     -404.1963521107 steps=  622 RMS= 0.76971E-03 Markov E=    -404.1963563     t=   274185.6
Qu      70039 E=     -393.4395423894 steps=  671 RMS= 0.85991E-03 Markov E=    -404.1963521     t=   274188.1
Qu      70040 E=     -393.6630095836 steps=  968 RMS= 0.74471E-03 Markov E=    -404.1963521     t=   274192.2
Qu      70041 E=     -404.2045511265 steps=  656 RMS= 0.89450E-03 Markov E=    -404.1963521     t=   274194.7
Qu      70042 E=     -377.8577148133 steps=  873 RMS= 0.97343E-03 Markov E=    -404.2045511     t=   274198.1
Qu      70043 E=     -404.1963247806 steps=  345 RMS= 0.83925E-03 Markov E=    -404.2045511     t=   274199.1
Qu      70044 E=     -404.1963557391 steps=  469 RMS= 0.98860E-03 Markov E=    -404.1963248     t=   274200.6
Qu      70045 E=     -404.1963550470 steps=  562 RMS= 0.87314E-03 Markov E=    -404.1963557     t=   274202.6
Qu      70046 E=     2092.5418123265 steps=  897 RMS= 0.87324E-03 Markov E=    -404.1963550     t=   274206.4
Qu      70047 E=     -403.0826546460 steps=  606 RMS= 0.95634E-03 Markov E=    -404.1963550     t=   274208.7
Qu      70048 E=     -403.0827148322 steps=  471 RMS= 0.86303E-03 Markov E=    -403.0826546     t=   274210.2
Qu      70049 E=     -400.5720675337 steps=  969 RMS= 0.83676E-03 Markov E=    -403.0827148     t=   274214.4
Qu      70050 E=     -397.6378134952 steps=  713 RMS= 0.82013E-03 Markov E=    -400.5720675     t=   274217.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      70051 E=     -390.5591276928 steps= 1282 RMS= 0.72914E-03 Markov E=    -400.5720675     t=   274222.8
Qu      70052 E=     -400.5719857398 steps=  655 RMS= 0.97239E-03 Markov E=    -400.5720675     t=   274225.3
Qu      70053 E=     -400.5719991234 steps=  420 RMS= 0.89591E-03 Markov E=    -400.5719857     t=   274226.5
Qu      70054 E=     -400.5720413750 steps=  483 RMS= 0.86808E-03 Markov E=    -400.5719991     t=   274228.1
Qu      70055 E=     -394.5699813968 steps=  871 RMS= 0.84528E-03 Markov E=    -400.5720414     t=   274231.7
Qu      70056 E=     -394.0431268589 steps=  841 RMS= 0.84815E-03 Markov E=    -400.5720414     t=   274235.1
Qu      70057 E=     -393.5707042454 steps=  803 RMS= 0.99578E-03 Markov E=    -400.5720414     t=   274238.4
Qu      70058 E=     -390.5362687065 steps=  612 RMS= 0.68935E-03 Markov E=    -400.5720414     t=   274240.6
Qu      70059 E=     -396.2329519604 steps=  472 RMS= 0.93582E-03 Markov E=    -400.5720414     t=   274242.1
Qu      70060 E=     -400.5720388859 steps=  475 RMS= 0.89794E-03 Markov E=    -400.5720414     t=   274243.6
Qu      70061 E=     -398.9313190152 steps=  698 RMS= 0.89135E-03 Markov E=    -400.5720389     t=   274246.4
Qu      70062 E=     2962.4691169880 steps=  873 RMS= 0.63457E-03 Markov E=    -398.9313190     t=   274250.0
Qu      70063 E=     -383.3578092251 steps=  770 RMS= 0.92407E-03 Markov E=    -398.9313190     t=   274253.0
Qu      70064 E=     -392.2303870739 steps=  512 RMS= 0.84878E-03 Markov E=    -398.9313190     t=   274254.7
Qu      70065 E=     -400.5267402115 steps=  974 RMS= 0.87157E-03 Markov E=    -398.9313190     t=   274258.8
Qu      70066 E=     -379.8394045294 steps=  755 RMS= 0.88716E-03 Markov E=    -400.5267402     t=   274261.9
Qu      70067 E=     -394.4525082139 steps=  733 RMS= 0.97629E-03 Markov E=    -400.5267402     t=   274264.8
Qu      70068 E=     -402.0509239426 steps=  657 RMS= 0.71437E-03 Markov E=    -400.5267402     t=   274267.3
Qu      70069 E=     -402.0503569858 steps=  603 RMS= 0.90623E-03 Markov E=    -402.0509239     t=   274269.5
Qu      70070 E=     -394.6658014234 steps=  790 RMS= 0.84938E-03 Markov E=    -402.0503570     t=   274272.7
Qu      70071 E=     -402.0503407423 steps=  478 RMS= 0.83546E-03 Markov E=    -402.0503570     t=   274274.2
Qu      70072 E=     -399.4478784998 steps=  515 RMS= 0.97376E-03 Markov E=    -402.0503407     t=   274276.0
Qu      70073 E=     -402.0503555657 steps=  693 RMS= 0.51049E-03 Markov E=    -402.0503407     t=   274278.6
WARNING - Quench   70074  did not converge
Qu      70074 E=   969658.9918680254 steps=10000 RMS=  3.0970     Markov E=    -402.0503556     t=   274332.1
Qu      70075 E=     3320.9205701974 steps= 1062 RMS= 0.93736E-03 Markov E=    -402.0503556     t=   274336.6
Qu      70076 E=     -402.0503134393 steps=  422 RMS= 0.93389E-03 Markov E=    -402.0503556     t=   274337.9
Qu      70077 E=     -401.0091704913 steps=  610 RMS= 0.97971E-03 Markov E=    -402.0503134     t=   274340.1
Qu      70078 E=     -402.0503422704 steps=  581 RMS= 0.99319E-03 Markov E=    -402.0503134     t=   274342.2
Qu      70079 E=     -402.0502660424 steps=  729 RMS= 0.88925E-03 Markov E=    -402.0503423     t=   274345.2
Qu      70080 E=     -400.1105398079 steps=  851 RMS= 0.96983E-03 Markov E=    -402.0502660     t=   274348.6
Qu      70081 E=     -391.8605453201 steps=  778 RMS= 0.75500E-03 Markov E=    -402.0502660     t=   274351.7
Qu      70082 E=     -402.0503204641 steps=  484 RMS= 0.97515E-03 Markov E=    -402.0502660     t=   274353.3
Qu      70083 E=     -400.0884579866 steps=  412 RMS= 0.89362E-03 Markov E=    -402.0503205     t=   274354.5
Qu      70084 E=     -402.0499820870 steps=  362 RMS= 0.97137E-03 Markov E=    -402.0503205     t=   274355.5
Qu      70085 E=     -402.0596585548 steps=  686 RMS= 0.81060E-03 Markov E=    -402.0499821     t=   274358.2
Qu      70086 E=     -399.4365561981 steps=  845 RMS= 0.86033E-03 Markov E=    -402.0596586     t=   274361.7
Qu      70087 E=     -402.0503567067 steps=  488 RMS= 0.76611E-03 Markov E=    -402.0596586     t=   274363.3
Qu      70088 E=     -402.0508413766 steps=  663 RMS= 0.79808E-03 Markov E=    -402.0503567     t=   274365.8
Qu      70089 E=     -401.4607390292 steps=  749 RMS= 0.66506E-03 Markov E=    -402.0508414     t=   274368.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70090  did not converge
Qu      70090 E=     -392.7494696620 steps=  983 RMS= 0.58849     Markov E=    -402.0508414     t=   274372.9
Qu      70091 E=     -400.5587972445 steps=  494 RMS= 0.96646E-03 Markov E=    -402.0508414     t=   274374.5
Qu      70092 E=     -393.8833235616 steps=  773 RMS= 0.49563E-03 Markov E=    -402.0508414     t=   274377.5
Qu      70093 E=     -394.4141746136 steps=  788 RMS= 0.79293E-03 Markov E=    -402.0508414     t=   274380.6
Qu      70094 E=     -398.0634885671 steps=  867 RMS= 0.99557E-03 Markov E=    -402.0508414     t=   274384.1
Qu      70095 E=     -402.0502994941 steps=  444 RMS= 0.87287E-03 Markov E=    -402.0508414     t=   274385.5
Qu      70096 E=     -401.7817314463 steps=  827 RMS= 0.90493E-03 Markov E=    -402.0502995     t=   274388.8
Qu      70097 E=     -402.0165802365 steps=  848 RMS= 0.37038E-03 Markov E=    -401.7817314     t=   274392.3
Qu      70098 E=     -385.8965021860 steps=  881 RMS= 0.91140E-03 Markov E=    -402.0165802     t=   274396.0
Qu      70099 E=     -402.0520232960 steps=  568 RMS= 0.91250E-03 Markov E=    -402.0165802     t=   274397.9
Qu      70100 E=     -397.1189281249 steps=  764 RMS= 0.99816E-03 Markov E=    -402.0520233     t=   274400.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      70101 E=     -396.5369519399 steps=  703 RMS= 0.81498E-03 Markov E=    -402.0520233     t=   274403.7
Qu      70102 E=     -402.0503518574 steps=  602 RMS= 0.98083E-03 Markov E=    -402.0520233     t=   274405.9
Qu      70103 E=     -391.9191241576 steps=  926 RMS= 0.52079E-03 Markov E=    -402.0503519     t=   274409.8
Qu      70104 E=     -400.5592220966 steps=  664 RMS= 0.58519E-03 Markov E=    -402.0503519     t=   274412.3
Qu      70105 E=     -399.1230486151 steps=  659 RMS= 0.95262E-03 Markov E=    -402.0503519     t=   274414.9
Qu      70106 E=     -402.0503232528 steps=  641 RMS= 0.98269E-03 Markov E=    -402.0503519     t=   274417.3
Qu      70107 E=     -400.0889466192 steps=  627 RMS= 0.94204E-03 Markov E=    -402.0503233     t=   274419.7
Qu      70108 E=     -397.7232785570 steps=  778 RMS= 0.69383E-03 Markov E=    -400.0889466     t=   274422.8
Qu      70109 E=     -394.4695775291 steps=  592 RMS= 0.99093E-03 Markov E=    -400.0889466     t=   274425.0
Qu      70110 E=     1547.4792647598 steps=  629 RMS= 0.77820E-03 Markov E=    -400.0889466     t=   274427.3
Qu      70111 E=     -392.9462441415 steps=  764 RMS= 0.82412E-03 Markov E=    -400.0889466     t=   274430.3
Qu      70112 E=     -400.0965749422 steps=  504 RMS= 0.81302E-03 Markov E=    -400.0889466     t=   274432.0
Qu      70113 E=     -399.0222698213 steps=  933 RMS= 0.71997E-03 Markov E=    -400.0965749     t=   274436.0
Qu      70114 E=     -395.4637828520 steps=  480 RMS= 0.79808E-03 Markov E=    -399.0222698     t=   274437.5
Qu      70115 E=     -390.0727951849 steps=  986 RMS= 0.74228E-03 Markov E=    -399.0222698     t=   274441.6
Qu      70116 E=     -394.5895073244 steps=  975 RMS= 0.95478E-03 Markov E=    -399.0222698     t=   274445.8
Qu      70117 E=     -397.9860015600 steps=  685 RMS= 0.93046E-03 Markov E=    -399.0222698     t=   274448.5
Qu      70118 E=     -398.1260001111 steps=  680 RMS= 0.88724E-03 Markov E=    -397.9860016     t=   274451.0
Qu      70119 E=     -400.0933951256 steps=  635 RMS= 0.83280E-03 Markov E=    -398.1260001     t=   274453.4
Qu      70120 E=     -397.9546652220 steps=  593 RMS= 0.98491E-03 Markov E=    -400.0933951     t=   274455.5
Qu      70121 E=     -402.0502889247 steps=  627 RMS= 0.87603E-03 Markov E=    -400.0933951     t=   274457.9
Qu      70122 E=     -402.0501863300 steps=  416 RMS= 0.90874E-03 Markov E=    -402.0502889     t=   274459.1
Qu      70123 E=     -395.0628396784 steps=  595 RMS= 0.87833E-03 Markov E=    -402.0501863     t=   274461.3
Qu      70124 E=     -402.0503101353 steps=  503 RMS= 0.96713E-03 Markov E=    -402.0501863     t=   274463.0
Qu      70125 E=     -402.0623995178 steps=  729 RMS= 0.89946E-03 Markov E=    -402.0503101     t=   274465.8
Qu      70126 E=     -393.9915480204 steps=  762 RMS= 0.89551E-03 Markov E=    -402.0623995     t=   274468.9
Qu      70127 E=     -402.0503176819 steps=  596 RMS= 0.63421E-03 Markov E=    -402.0623995     t=   274471.1
Qu      70128 E=     -400.2465700051 steps=  891 RMS= 0.94017E-03 Markov E=    -402.0503177     t=   274475.0
Qu      70129 E=     -400.2530852063 steps=  703 RMS= 0.88976E-03 Markov E=    -400.2465700     t=   274477.7
Qu      70130 E=     -400.2466045041 steps=  511 RMS= 0.86127E-03 Markov E=    -400.2530852     t=   274479.5
Qu      70131 E=     -398.6435818322 steps=  635 RMS= 0.89027E-03 Markov E=    -400.2466045     t=   274481.8
Qu      70132 E=     -400.2466078340 steps=  845 RMS= 0.71216E-03 Markov E=    -400.2466045     t=   274485.4
Qu      70133 E=     -399.4120283668 steps=  547 RMS= 0.91157E-03 Markov E=    -400.2466078     t=   274487.3
Qu      70134 E=     -400.6967729138 steps=  521 RMS= 0.89724E-03 Markov E=    -399.4120284     t=   274489.1
Qu      70135 E=     -400.6967425447 steps=  513 RMS= 0.96584E-03 Markov E=    -400.6967729     t=   274490.8
Qu      70136 E=     -400.7018872820 steps=  873 RMS= 0.93303E-03 Markov E=    -400.6967425     t=   274494.3
Qu      70137 E=     -398.3600224351 steps=  804 RMS= 0.54990E-03 Markov E=    -400.7018873     t=   274497.6
Qu      70138 E=     -389.8134345905 steps=  734 RMS= 0.96898E-03 Markov E=    -398.3600224     t=   274500.4
Qu      70139 E=     -390.1695291833 steps= 1112 RMS= 0.64549E-03 Markov E=    -398.3600224     t=   274505.2
Qu      70140 E=     -386.3321012139 steps=  708 RMS= 0.96702E-03 Markov E=    -390.1695292     t=   274507.9
Qu      70141 E=     -390.1695155810 steps=  640 RMS= 0.71469E-03 Markov E=    -390.1695292     t=   274510.3
Qu      70142 E=     -390.0811323393 steps=  730 RMS= 0.64848E-03 Markov E=    -390.1695156     t=   274513.2
Qu      70143 E=     -385.8408660732 steps=  600 RMS= 0.77721E-03 Markov E=    -390.0811323     t=   274515.4
Qu      70144 E=     -385.9235012518 steps=  338 RMS= 0.96114E-03 Markov E=    -390.0811323     t=   274516.3
Qu      70145 E=     -385.7893253480 steps=  708 RMS= 0.90351E-03 Markov E=    -390.0811323     t=   274519.1
Qu      70146 E=     -390.9736412889 steps=  823 RMS= 0.77514E-03 Markov E=    -390.0811323     t=   274522.4
Qu      70147 E=     -384.4640804450 steps=  702 RMS= 0.78241E-03 Markov E=    -390.9736413     t=   274525.1
Qu      70148 E=     -390.5977223809 steps=  585 RMS= 0.70050E-03 Markov E=    -390.9736413     t=   274527.2
Qu      70149 E=     -387.9605670552 steps=  525 RMS= 0.84515E-03 Markov E=    -390.5977224     t=   274529.0
Qu      70150 E=     -383.3130688050 steps=  703 RMS= 0.77886E-03 Markov E=    -390.5977224     t=   274531.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      70151 E=     -391.6584950093 steps=  653 RMS= 0.98794E-03 Markov E=    -390.5977224     t=   274534.1
Qu      70152 E=     -392.4332933684 steps=  793 RMS= 0.93480E-03 Markov E=    -391.6584950     t=   274537.3
Qu      70153 E=     -390.1865237818 steps=  873 RMS= 0.66661E-03 Markov E=    -392.4332934     t=   274541.0
Qu      70154 E=     -391.0399219493 steps=  606 RMS= 0.60453E-03 Markov E=    -390.1865238     t=   274543.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70155  did not converge
Qu      70155 E=     -388.7528998862 steps=  988 RMS= 0.66897E-02 Markov E=    -391.0399219     t=   274547.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70156  did not converge
Qu      70156 E=   426577.7855141808 steps= 6312 RMS= 0.26325E-01 Markov E=    -391.0399219     t=   274581.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70157  did not converge
Qu      70157 E=   428514.1239738996 steps= 9706 RMS= 0.27984E-02 Markov E=    -391.0399219     t=   274633.3
Qu      70158 E=     -389.6007239692 steps=  590 RMS= 0.97268E-03 Markov E=    -391.0399219     t=   274635.4
Qu      70159 E=     -365.5698110533 steps=  803 RMS= 0.88473E-03 Markov E=    -389.6007240     t=   274638.6
Qu      70160 E=     -388.3245453817 steps=  788 RMS= 0.81288E-03 Markov E=    -389.6007240     t=   274641.8
Qu      70161 E=     -385.2615823096 steps=  836 RMS= 0.65832E-03 Markov E=    -389.6007240     t=   274645.2
Qu      70162 E=     -394.1666224113 steps=  681 RMS= 0.94059E-03 Markov E=    -389.6007240     t=   274647.9
Qu      70163 E=     -395.6588527343 steps=  521 RMS= 0.95221E-03 Markov E=    -394.1666224     t=   274649.7
Qu      70164 E=     -395.7932190425 steps=  650 RMS= 0.94732E-03 Markov E=    -395.6588527     t=   274652.1
Qu      70165 E=     -386.9144751725 steps=  660 RMS= 0.79708E-03 Markov E=    -395.7932190     t=   274654.6
Qu      70166 E=     -399.5704750929 steps=  754 RMS= 0.84563E-03 Markov E=    -395.7932190     t=   274657.7
Qu      70167 E=     -393.0846189409 steps=  764 RMS= 0.76267E-03 Markov E=    -399.5704751     t=   274660.9
Qu      70168 E=     -399.5704693559 steps=  505 RMS= 0.92086E-03 Markov E=    -399.5704751     t=   274662.6
Qu      70169 E=     -393.9259826112 steps=  628 RMS= 0.96517E-03 Markov E=    -399.5704694     t=   274665.0
Qu      70170 E=     -399.5704523750 steps=  377 RMS= 0.99231E-03 Markov E=    -399.5704694     t=   274666.1
Qu      70171 E=     2091.4812431625 steps=  577 RMS= 0.99092E-03 Markov E=    -399.5704524     t=   274668.2
Qu      70172 E=     -394.8158854500 steps=  975 RMS= 0.86132E-03 Markov E=    -399.5704524     t=   274672.4
Qu      70173 E=   145934.8481605366 steps= 4219 RMS= 0.98442E-03 Markov E=    -394.8158855     t=   274694.2
Qu      70174 E=     -394.8041039004 steps=  650 RMS= 0.77722E-03 Markov E=    -394.8158855     t=   274696.7
Qu      70175 E=     -389.1733834951 steps=  626 RMS= 0.78988E-03 Markov E=    -394.8041039     t=   274699.0
Qu      70176 E=     -393.1934830028 steps=  499 RMS= 0.75127E-03 Markov E=    -394.8041039     t=   274700.7
Qu      70177 E=     -394.8134724044 steps=  704 RMS= 0.77245E-03 Markov E=    -394.8041039     t=   274703.4
Qu      70178 E=     -382.3878022879 steps=  742 RMS= 0.88528E-03 Markov E=    -394.8134724     t=   274706.3
Qu      70179 E=     -394.2783792014 steps=  619 RMS= 0.99438E-03 Markov E=    -394.8134724     t=   274708.6
Qu      70180 E=     -394.2787194549 steps=  589 RMS= 0.94578E-03 Markov E=    -394.8134724     t=   274710.8
Qu      70181 E=     -394.2784980540 steps=  513 RMS= 0.88354E-03 Markov E=    -394.2787195     t=   274712.5
Qu      70182 E=     -395.1167425786 steps=  878 RMS= 0.75650E-03 Markov E=    -394.2784981     t=   274716.1
Qu      70183 E=     -395.3645906656 steps=  770 RMS= 0.87866E-03 Markov E=    -395.1167426     t=   274719.2
Qu      70184 E=     -395.7752508220 steps=  592 RMS= 0.83252E-03 Markov E=    -395.3645907     t=   274721.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70185  did not converge
Qu      70185 E=     -383.1231384320 steps=  971 RMS= 0.92179E-02 Markov E=    -395.7752508     t=   274725.6
Qu      70186 E=     2970.5819303072 steps= 1078 RMS= 0.50808E-03 Markov E=    -395.7752508     t=   274730.3
Qu      70187 E=     -394.1668386533 steps=  582 RMS= 0.78774E-03 Markov E=    -395.7752508     t=   274732.5
Qu      70188 E=     -388.8736466715 steps=  600 RMS= 0.87532E-03 Markov E=    -395.7752508     t=   274734.7
Qu      70189 E=     -387.3200966951 steps=  794 RMS= 0.95683E-03 Markov E=    -395.7752508     t=   274737.7
Qu      70190 E=     2104.6936857656 steps=  687 RMS= 0.83457E-03 Markov E=    -395.7752508     t=   274740.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70191  did not converge
Qu      70191 E=     -398.5697148529 steps=  986 RMS= 0.10503     Markov E=    -395.7752508     t=   274744.8
Qu      70192 E=     -388.7875518334 steps= 1014 RMS= 0.87126E-03 Markov E=    -398.5697149     t=   274749.3
Qu      70193 E=     -383.7712614941 steps=  867 RMS= 0.99507E-03 Markov E=    -398.5697149     t=   274752.9
Qu      70194 E=     -393.9684203300 steps=  935 RMS= 0.55112E-03 Markov E=    -398.5697149     t=   274757.0
Qu      70195 E=     -389.5436600193 steps=  845 RMS= 0.81219E-03 Markov E=    -398.5697149     t=   274760.4
Qu      70196 E=     -382.2592456746 steps=  707 RMS= 0.76112E-03 Markov E=    -398.5697149     t=   274763.2
Qu      70197 E=     -395.6587934918 steps=  612 RMS= 0.79830E-03 Markov E=    -398.5697149     t=   274765.5
Qu      70198 E=     -387.3944966638 steps=  752 RMS= 0.83728E-03 Markov E=    -395.6587935     t=   274768.4
Qu      70199 E=     -395.7751929187 steps=  984 RMS= 0.82064E-03 Markov E=    -395.6587935     t=   274772.6
Qu      70200 E=     -395.7752047842 steps=  688 RMS= 0.87232E-03 Markov E=    -395.7751929     t=   274775.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      70201 E=     -394.3458596891 steps=  772 RMS= 0.93910E-03 Markov E=    -395.7752048     t=   274778.5
Qu      70202 E=     -389.3287219321 steps= 1005 RMS= 0.78511E-03 Markov E=    -395.7752048     t=   274782.8
Qu      70203 E=     -395.2675469960 steps=  978 RMS= 0.97801E-03 Markov E=    -395.7752048     t=   274787.1
Qu      70204 E=     -400.7192330003 steps=  477 RMS= 0.83866E-03 Markov E=    -395.2675470     t=   274788.7
Qu      70205 E=     -396.2060821224 steps= 1131 RMS= 0.72344E-03 Markov E=    -400.7192330     t=   274793.8
Qu      70206 E=     -395.2762327872 steps=  476 RMS= 0.94223E-03 Markov E=    -400.7192330     t=   274795.4
Qu      70207 E=     -385.2522849500 steps= 1087 RMS= 0.64752E-03 Markov E=    -400.7192330     t=   274800.2
Qu      70208 E=     -398.4786553823 steps=  574 RMS= 0.95509E-03 Markov E=    -400.7192330     t=   274802.3
Qu      70209 E=     2991.3545013596 steps=  749 RMS= 0.72954E-03 Markov E=    -400.7192330     t=   274805.3
Qu      70210 E=     -396.1298470976 steps=  752 RMS= 0.93621E-03 Markov E=    -400.7192330     t=   274808.2
Qu      70211 E=     -399.2516311789 steps=  782 RMS= 0.96084E-03 Markov E=    -400.7192330     t=   274811.4
Qu      70212 E=     -391.5951034481 steps=  481 RMS= 0.97117E-03 Markov E=    -400.7192330     t=   274813.0
Qu      70213 E=     -396.2028341490 steps=  764 RMS= 0.86104E-03 Markov E=    -400.7192330     t=   274816.1
Qu      70214 E=     -399.1034566951 steps=  444 RMS= 0.90062E-03 Markov E=    -400.7192330     t=   274817.5
Qu      70215 E=     -392.4398064447 steps=  847 RMS= 0.97621E-03 Markov E=    -400.7192330     t=   274821.0
Qu      70216 E=     -402.1549637673 steps=  501 RMS= 0.93858E-03 Markov E=    -400.7192330     t=   274822.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70217  did not converge
Qu      70217 E=     -381.5880588710 steps=  982 RMS= 0.43892E-02 Markov E=    -402.1549638     t=   274827.0
Qu      70218 E=     -382.6649148613 steps=  575 RMS= 0.99377E-03 Markov E=    -402.1549638     t=   274829.1
WARNING - Quench   70219  did not converge
Qu      70219 E=  1014869.9355993970 steps=10000 RMS= 0.72515     Markov E=    -402.1549638     t=   274883.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70220  did not converge
Qu      70220 E=     -398.8335698298 steps=  986 RMS= 0.23274E-01 Markov E=    -402.1549638     t=   274887.7
Qu      70221 E=     -379.0027138516 steps= 1275 RMS= 0.59720E-03 Markov E=    -402.1549638     t=   274893.2
Qu      70222 E=     -391.5349491943 steps=  710 RMS= 0.63749E-03 Markov E=    -402.1549638     t=   274895.9
Qu      70223 E=     2983.8358388064 steps=  851 RMS= 0.72589E-03 Markov E=    -402.1549638     t=   274899.4
Qu      70224 E=     -397.3031575618 steps=  798 RMS= 0.79621E-03 Markov E=    -402.1549638     t=   274902.7
Qu      70225 E=     -388.6994692842 steps=  484 RMS= 0.97681E-03 Markov E=    -402.1549638     t=   274904.2
Qu      70226 E=     -384.6553343265 steps=  886 RMS= 0.84788E-03 Markov E=    -402.1549638     t=   274907.8
Qu      70227 E=     -397.9494661990 steps=  799 RMS= 0.68662E-03 Markov E=    -402.1549638     t=   274911.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70228  did not converge
Qu      70228 E=     -386.1495067738 steps=  995 RMS=  8.2046     Markov E=    -402.1549638     t=   274915.2
Qu      70229 E=     -392.5904351519 steps=  785 RMS= 0.86007E-03 Markov E=    -402.1549638     t=   274918.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70230  did not converge
Qu      70230 E=   555591.6345019662 steps= 7543 RMS= 0.78658E-02 Markov E=    -402.1549638     t=   274959.3
Qu      70231 E=     -397.5967729461 steps=  726 RMS= 0.63915E-03 Markov E=    -402.1549638     t=   274962.2
WARNING - Quench   70232  did not converge
Qu      70232 E=   971692.7956314697 steps=10000 RMS= 0.81239     Markov E=    -402.1549638     t=   275015.1
Qu      70233 E=     -397.9464052663 steps=  527 RMS= 0.89060E-03 Markov E=    -402.1549638     t=   275017.0
Qu      70234 E=     -395.7428307373 steps=  734 RMS= 0.97801E-03 Markov E=    -402.1549638     t=   275019.8
Qu      70235 E=     -386.6466971225 steps=  964 RMS= 0.58337E-03 Markov E=    -402.1549638     t=   275023.9
Qu      70236 E=     -402.1549470225 steps=  449 RMS= 0.99437E-03 Markov E=    -402.1549638     t=   275025.4
Qu      70237 E=     -402.1549345978 steps=  567 RMS= 0.91531E-03 Markov E=    -402.1549470     t=   275027.5
Qu      70238 E=     -395.9496426746 steps=  775 RMS= 0.71987E-03 Markov E=    -402.1549346     t=   275030.6
Qu      70239 E=     -378.6690689273 steps=  842 RMS= 0.97677E-03 Markov E=    -402.1549346     t=   275034.0
Qu      70240 E=     -397.5979515926 steps=  581 RMS= 0.90277E-03 Markov E=    -402.1549346     t=   275036.2
Qu      70241 E=     -402.1549509939 steps=  522 RMS= 0.97019E-03 Markov E=    -402.1549346     t=   275038.0
Qu      70242 E=     -402.1299760594 steps=  512 RMS= 0.98026E-03 Markov E=    -402.1549510     t=   275039.8
Qu      70243 E=     -404.1436135295 steps=  445 RMS= 0.76386E-03 Markov E=    -402.1299761     t=   275041.2
Qu      70244 E=     -386.3431675128 steps=  576 RMS= 0.93091E-03 Markov E=    -404.1436135     t=   275043.3
Qu      70245 E=     -386.6823433656 steps=  719 RMS= 0.98344E-03 Markov E=    -404.1436135     t=   275046.2
Qu      70246 E=     -373.8588279737 steps=  747 RMS= 0.73086E-03 Markov E=    -404.1436135     t=   275049.2
Qu      70247 E=     -384.4471365169 steps=  647 RMS= 0.93629E-03 Markov E=    -404.1436135     t=   275051.7
WARNING - Quench   70248  did not converge
Qu      70248 E=   559252.3060982866 steps=10000 RMS= 0.90271     Markov E=    -404.1436135     t=   275105.3
Qu      70249 E=     -395.1401293759 steps=  630 RMS= 0.97565E-03 Markov E=    -404.1436135     t=   275107.6
Qu      70250 E=     -404.1436083454 steps=  496 RMS= 0.87650E-03 Markov E=    -404.1436135     t=   275109.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      70251 E=     -391.9105186384 steps=  687 RMS= 0.86445E-03 Markov E=    -404.1436083     t=   275111.9
Qu      70252 E=     -399.8261599489 steps=  491 RMS= 0.92760E-03 Markov E=    -404.1436083     t=   275113.6
Qu      70253 E=     -374.2044200849 steps=  897 RMS= 0.83711E-03 Markov E=    -404.1436083     t=   275117.1
Qu      70254 E=     -392.4431372321 steps=  856 RMS= 0.84465E-03 Markov E=    -404.1436083     t=   275120.5
Qu      70255 E=     -379.2849165590 steps=  749 RMS= 0.88997E-03 Markov E=    -404.1436083     t=   275123.5
Qu      70256 E=     -366.1961903823 steps=  651 RMS= 0.86616E-03 Markov E=    -404.1436083     t=   275126.0
Qu      70257 E=     -391.0415134423 steps=  835 RMS= 0.84493E-03 Markov E=    -404.1436083     t=   275129.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70258  did not converge
Qu      70258 E=     -398.5824879134 steps=  995 RMS= 0.45899E-01 Markov E=    -404.1436083     t=   275133.8
Qu      70259 E=     -387.5582459716 steps=  752 RMS= 0.94660E-03 Markov E=    -404.1436083     t=   275136.9
Qu      70260 E=     -400.8453120343 steps=  863 RMS= 0.96758E-03 Markov E=    -404.1436083     t=   275140.5
Qu      70261 E=     -400.8154434587 steps=  611 RMS= 0.94628E-03 Markov E=    -400.8453120     t=   275142.8
Qu      70262 E=     -400.8442823681 steps=  550 RMS= 0.84260E-03 Markov E=    -400.8154435     t=   275144.8
Qu      70263 E=     -400.8442882015 steps=  636 RMS= 0.74558E-03 Markov E=    -400.8442824     t=   275147.2
Qu      70264 E=     -400.8442843875 steps=  505 RMS= 0.86833E-03 Markov E=    -400.8442882     t=   275148.9
Qu      70265 E=     -389.0522643160 steps=  832 RMS= 0.67597E-03 Markov E=    -400.8442844     t=   275152.5
Qu      70266 E=     -383.0692614818 steps=  999 RMS= 0.91107E-03 Markov E=    -400.8442844     t=   275156.5
Qu      70267 E=     -399.0465702891 steps=  879 RMS= 0.87540E-03 Markov E=    -400.8442844     t=   275160.2
Qu      70268 E=     -391.2200826357 steps=  815 RMS= 0.70264E-03 Markov E=    -400.8442844     t=   275163.5
Qu      70269 E=     -396.8474038580 steps=  693 RMS= 0.86344E-03 Markov E=    -400.8442844     t=   275166.2
Qu      70270 E=     -400.8441671245 steps=  782 RMS= 0.59959E-03 Markov E=    -400.8442844     t=   275169.3
Qu      70271 E=     -391.3414072277 steps=  612 RMS= 0.80226E-03 Markov E=    -400.8441671     t=   275171.5
WARNING - Quench   70272  did not converge
Qu      70272 E=   971345.5054464140 steps=10000 RMS= 0.88503     Markov E=    -400.8441671     t=   275225.9
Qu      70273 E=     -397.1272225227 steps=  554 RMS= 0.95517E-03 Markov E=    -400.8441671     t=   275227.9
Qu      70274 E=     -399.5989834875 steps=  620 RMS= 0.76300E-03 Markov E=    -400.8441671     t=   275230.3
Qu      70275 E=     -396.2261177842 steps=  749 RMS= 0.77291E-03 Markov E=    -399.5989835     t=   275233.4
Qu      70276 E=     -403.3371887582 steps=  444 RMS= 0.96204E-03 Markov E=    -399.5989835     t=   275234.8
Qu      70277 E=     -397.0045387799 steps=  704 RMS= 0.94017E-03 Markov E=    -403.3371888     t=   275237.6
Qu      70278 E=     -395.0152080459 steps=  708 RMS= 0.95250E-03 Markov E=    -403.3371888     t=   275240.5
Qu      70279 E=     -400.8518051840 steps=  447 RMS= 0.99821E-03 Markov E=    -403.3371888     t=   275241.9
Qu      70280 E=     -384.6417187599 steps= 1112 RMS= 0.76313E-03 Markov E=    -403.3371888     t=   275246.9
Qu      70281 E=     -400.8519076524 steps=  547 RMS= 0.92071E-03 Markov E=    -403.3371888     t=   275248.9
Qu      70282 E=     -404.1436071756 steps=  519 RMS= 0.84048E-03 Markov E=    -400.8519077     t=   275250.7
Qu      70283 E=     -399.8261965994 steps=  546 RMS= 0.93874E-03 Markov E=    -404.1436072     t=   275252.7
Qu      70284 E=     -399.8261932465 steps=  602 RMS= 0.89837E-03 Markov E=    -404.1436072     t=   275255.0
Qu      70285 E=     -404.1435949898 steps=  504 RMS= 0.93439E-03 Markov E=    -399.8261932     t=   275256.8
Qu      70286 E=     -400.8519011805 steps=  506 RMS= 0.99170E-03 Markov E=    -404.1435950     t=   275258.5
Qu      70287 E=     -400.8528974674 steps=  608 RMS= 0.69067E-03 Markov E=    -404.1435950     t=   275260.9
Qu      70288 E=     -385.5972128435 steps=  732 RMS= 0.88444E-03 Markov E=    -404.1435950     t=   275263.8
Qu      70289 E=     -396.0165185876 steps=  825 RMS= 0.81180E-03 Markov E=    -404.1435950     t=   275267.3
Qu      70290 E=     -394.4436692031 steps=  638 RMS= 0.99156E-03 Markov E=    -404.1435950     t=   275269.8
Qu      70291 E=     -397.0655410864 steps=  932 RMS= 0.67170E-03 Markov E=    -404.1435950     t=   275273.8
Qu      70292 E=     -393.4906499889 steps=  460 RMS= 0.96786E-03 Markov E=    -404.1435950     t=   275275.3
Qu      70293 E=     -393.2373053408 steps=  786 RMS= 0.53389E-03 Markov E=    -404.1435950     t=   275278.5
Qu      70294 E=     -400.1247939113 steps=  484 RMS= 0.81396E-03 Markov E=    -404.1435950     t=   275280.1
Qu      70295 E=     -398.9541572929 steps=  709 RMS= 0.92800E-03 Markov E=    -400.1247939     t=   275283.0
Qu      70296 E=     -398.9543828254 steps=  542 RMS= 0.81169E-03 Markov E=    -400.1247939     t=   275285.0
Qu      70297 E=     -395.4052335521 steps=  817 RMS= 0.89617E-03 Markov E=    -400.1247939     t=   275288.4
Qu      70298 E=     -391.4031378226 steps=  696 RMS= 0.87405E-03 Markov E=    -400.1247939     t=   275291.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70299  did not converge
Qu      70299 E=  1442190.1010885540 steps= 9826 RMS= 0.11414E-01 Markov E=    -400.1247939     t=   275346.3
Qu      70300 E=     -392.7131181910 steps=  568 RMS= 0.88757E-03 Markov E=    -400.1247939     t=   275348.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      70301 E=     3262.2187172023 steps=  689 RMS= 0.80165E-03 Markov E=    -400.1247939     t=   275351.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70302  did not converge
Qu      70302 E=   580349.9981913705 steps= 8029 RMS= 0.87203E-02 Markov E=    -400.1247939     t=   275397.0
Qu      70303 E=     -392.3375833465 steps=  500 RMS= 0.95311E-03 Markov E=    -400.1247939     t=   275398.7
Qu      70304 E=     -398.7375777220 steps=  649 RMS= 0.65887E-03 Markov E=    -400.1247939     t=   275401.2
WARNING - Quench   70305  did not converge
Qu      70305 E=  1442202.0397788850 steps=10000 RMS=  1.7262     Markov E=    -398.7375777     t=   275456.0
Qu      70306 E=     -398.7363357974 steps=  423 RMS= 0.86748E-03 Markov E=    -398.7375777     t=   275457.3
Qu      70307 E=     -394.2849595467 steps=  587 RMS= 0.88332E-03 Markov E=    -398.7363358     t=   275459.4
Qu      70308 E=     -393.1811006569 steps=  765 RMS= 0.89746E-03 Markov E=    -398.7363358     t=   275462.7
Qu      70309 E=     -398.7889210470 steps=  733 RMS= 0.64537E-03 Markov E=    -398.7363358     t=   275465.7
Qu      70310 E=     -396.8867092589 steps=  705 RMS= 0.75643E-03 Markov E=    -398.7889210     t=   275468.5
Qu      70311 E=     -398.7364106217 steps=  619 RMS= 0.93949E-03 Markov E=    -396.8867093     t=   275470.9
Qu      70312 E=     -397.9885065077 steps=  754 RMS= 0.87491E-03 Markov E=    -398.7364106     t=   275473.9
Qu      70313 E=     -380.1462919134 steps=  988 RMS= 0.54798E-03 Markov E=    -398.7364106     t=   275478.0
Qu      70314 E=     -378.9612237727 steps=  982 RMS= 0.88052E-03 Markov E=    -398.7364106     t=   275482.2
Qu      70315 E=     -398.7363598767 steps=  445 RMS= 0.93919E-03 Markov E=    -398.7364106     t=   275483.7
Qu      70316 E=     -392.0963855214 steps= 1191 RMS= 0.86270E-03 Markov E=    -398.7363599     t=   275489.2
Qu      70317 E=     -381.5240393024 steps=  654 RMS= 0.86904E-03 Markov E=    -398.7363599     t=   275491.7
Qu      70318 E=     -383.5016043509 steps=  763 RMS= 0.90676E-03 Markov E=    -398.7363599     t=   275495.0
Qu      70319 E=     -398.7364300261 steps=  529 RMS= 0.75536E-03 Markov E=    -398.7363599     t=   275496.9
Qu      70320 E=     -398.7376174856 steps=  620 RMS= 0.73034E-03 Markov E=    -398.7364300     t=   275499.4
Qu      70321 E=     -396.1450254262 steps=  455 RMS= 0.56334E-03 Markov E=    -398.7376175     t=   275500.9
Qu      70322 E=     -400.3337457417 steps=  642 RMS= 0.97137E-03 Markov E=    -398.7376175     t=   275503.4
Qu      70323 E=     -400.3321619188 steps=  719 RMS= 0.90306E-03 Markov E=    -400.3337457     t=   275506.3
Qu      70324 E=     -400.3235039582 steps=  625 RMS= 0.89383E-03 Markov E=    -400.3321619     t=   275508.8
Qu      70325 E=     -397.2855153409 steps=  619 RMS= 0.94543E-03 Markov E=    -400.3235040     t=   275511.2
Qu      70326 E=     2971.5683058740 steps= 1185 RMS= 0.67810E-03 Markov E=    -397.2855153     t=   275516.7
Qu      70327 E=     -390.3307553164 steps=  550 RMS= 0.99322E-03 Markov E=    -397.2855153     t=   275518.7
Qu      70328 E=     -395.8677529314 steps=  464 RMS= 0.98530E-03 Markov E=    -397.2855153     t=   275520.3
Qu      70329 E=     -395.7387269467 steps= 1240 RMS= 0.92645E-03 Markov E=    -397.2855153     t=   275526.2
Qu      70330 E=     -382.4403631069 steps=  605 RMS= 0.85628E-03 Markov E=    -395.7387269     t=   275528.3
Qu      70331 E=     -395.7821031864 steps=  905 RMS= 0.88420E-03 Markov E=    -395.7387269     t=   275532.1
Qu      70332 E=     -396.4699192818 steps=  666 RMS= 0.67535E-03 Markov E=    -395.7821032     t=   275534.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70333  did not converge
Qu      70333 E=  1007467.0668832940 steps=  209 RMS=  1256.6     Markov E=    -396.4699193     t=   275535.8
Qu      70334 E=     -396.4697212686 steps=  606 RMS= 0.79871E-03 Markov E=    -396.4699193     t=   275538.0
Qu      70335 E=     -381.0928407388 steps=  726 RMS= 0.73964E-03 Markov E=    -396.4697213     t=   275540.8
Qu      70336 E=     -399.2943133027 steps=  754 RMS= 0.81587E-03 Markov E=    -396.4697213     t=   275543.8
Qu      70337 E=     -400.4799861842 steps=  554 RMS= 0.84390E-03 Markov E=    -399.2943133     t=   275545.8
Qu      70338 E=     -398.9204764484 steps=  822 RMS= 0.76805E-03 Markov E=    -400.4799862     t=   275549.3
Qu      70339 E=     -399.3104063204 steps=  864 RMS= 0.90409E-03 Markov E=    -400.4799862     t=   275553.0
Qu      70340 E=     -387.7971952386 steps=  760 RMS= 0.96698E-03 Markov E=    -399.3104063     t=   275556.0
Qu      70341 E=     -400.3283119601 steps=  585 RMS= 0.63535E-03 Markov E=    -399.3104063     t=   275558.2
Qu      70342 E=     2105.5230282794 steps=  558 RMS= 0.87898E-03 Markov E=    -400.3283120     t=   275560.2
Qu      70343 E=     -400.2390596564 steps=  815 RMS= 0.97135E-03 Markov E=    -400.3283120     t=   275563.5
Qu      70344 E=     -393.1420868529 steps=  840 RMS= 0.90141E-03 Markov E=    -400.2390597     t=   275567.0
Qu      70345 E=     -400.3917645714 steps=  755 RMS= 0.89229E-03 Markov E=    -400.2390597     t=   275570.1
Qu      70346 E=     -405.4504174524 steps=  336 RMS= 0.94142E-03 Markov E=    -400.3917646     t=   275571.0
Qu      70347 E=     -387.6758506628 steps=  441 RMS= 0.87776E-03 Markov E=    -405.4504175     t=   275572.4
Qu      70348 E=     -405.4503935030 steps=  343 RMS= 0.89667E-03 Markov E=    -405.4504175     t=   275573.4
Qu      70349 E=     -398.2434547359 steps=  892 RMS= 0.87801E-03 Markov E=    -405.4503935     t=   275577.1
WARNING - Quench   70350  did not converge
Qu      70350 E=  1338417.5982765450 steps=10000 RMS=  1.3217     Markov E=    -405.4503935     t=   275631.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      70351 E=     -386.7421381779 steps=  681 RMS= 0.91604E-03 Markov E=    -405.4503935     t=   275634.2
Qu      70352 E=     -405.4504185417 steps=  562 RMS= 0.97912E-03 Markov E=    -405.4503935     t=   275636.4
Qu      70353 E=     -400.4741247342 steps=  715 RMS= 0.96351E-03 Markov E=    -405.4504185     t=   275639.3
Qu      70354 E=     -392.5267827560 steps=  779 RMS= 0.80965E-03 Markov E=    -405.4504185     t=   275642.5
Qu      70355 E=     2979.1922489758 steps=  723 RMS= 0.97518E-03 Markov E=    -405.4504185     t=   275645.4
Qu      70356 E=     -386.3740203608 steps=  530 RMS= 0.91153E-03 Markov E=    -405.4504185     t=   275647.3
Qu      70357 E=     -392.0794153599 steps=  539 RMS= 0.89026E-03 Markov E=    -405.4504185     t=   275649.3
Qu      70358 E=     -399.7717675879 steps=  786 RMS= 0.65991E-03 Markov E=    -405.4504185     t=   275652.6
Qu      70359 E=     -400.4741533491 steps=  465 RMS= 0.90552E-03 Markov E=    -405.4504185     t=   275654.2
Qu      70360 E=     -391.7682131968 steps=  642 RMS= 0.92601E-03 Markov E=    -405.4504185     t=   275656.7
Qu      70361 E=     -400.3283148489 steps=  577 RMS= 0.95107E-03 Markov E=    -405.4504185     t=   275658.9
Qu      70362 E=     -398.9230798974 steps=  514 RMS= 0.99512E-03 Markov E=    -405.4504185     t=   275660.6
Qu      70363 E=     -400.4742055077 steps=  594 RMS= 0.97780E-03 Markov E=    -405.4504185     t=   275662.9
Qu      70364 E=     -405.4504087788 steps=  350 RMS= 0.85606E-03 Markov E=    -405.4504185     t=   275663.9
Qu      70365 E=     -387.7099712109 steps=  559 RMS= 0.85333E-03 Markov E=    -405.4504088     t=   275666.0
WARNING - Quench   70366  did not converge
Qu      70366 E=   563064.0143407650 steps=10000 RMS= 0.17345     Markov E=    -405.4504088     t=   275722.9
Qu      70367 E=     -401.6716252191 steps=  649 RMS= 0.98004E-03 Markov E=    -405.4504088     t=   275725.5
Qu      70368 E=     -397.3246001509 steps=  863 RMS= 0.94917E-03 Markov E=    -405.4504088     t=   275729.3
Qu      70369 E=     -395.1383291443 steps=  667 RMS= 0.77420E-03 Markov E=    -405.4504088     t=   275731.9
Qu      70370 E=     -392.9796802904 steps=  720 RMS= 0.86320E-03 Markov E=    -405.4504088     t=   275734.7
WARNING - Quench   70371  did not converge
Qu      70371 E=   607780.1736241978 steps=10000 RMS= 0.17939     Markov E=    -405.4504088     t=   275792.2
LYS  12 in SEG  1 has failed the amide bond check with angle68.006 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      70372 E=     -392.2970203233 steps= 1094 RMS= 0.76638E-03 Markov E=    -405.4504088     t=   275797.3
Qu      70373 E=     -383.7124637599 steps=  828 RMS= 0.75243E-03 Markov E=    -405.4504088     t=   275800.8
Qu      70374 E=     -386.0842917103 steps=  732 RMS= 0.77373E-03 Markov E=    -405.4504088     t=   275803.8
Qu      70375 E=     3260.8742766679 steps=  733 RMS= 0.91413E-03 Markov E=    -405.4504088     t=   275806.9
Qu      70376 E=     -405.4504041099 steps=  685 RMS= 0.86297E-03 Markov E=    -405.4504088     t=   275809.7
Qu      70377 E=     -402.7423219045 steps=  700 RMS= 0.87157E-03 Markov E=    -405.4504041     t=   275812.6
Qu      70378 E=     -390.0941358116 steps=  664 RMS= 0.85814E-03 Markov E=    -405.4504041     t=   275815.3
Qu      70379 E=     -405.4504296934 steps=  811 RMS= 0.78877E-03 Markov E=    -405.4504041     t=   275818.7
Qu      70380 E=     -383.4260896498 steps= 1390 RMS= 0.90023E-03 Markov E=    -405.4504297     t=   275825.1
Qu      70381 E=     -388.9518388938 steps=  911 RMS= 0.88173E-03 Markov E=    -405.4504297     t=   275828.9
Qu      70382 E=     -405.4517145554 steps=  638 RMS= 0.91198E-03 Markov E=    -405.4504297     t=   275831.4
Qu      70383 E=     -392.1757728156 steps=  750 RMS= 0.98582E-03 Markov E=    -405.4517146     t=   275834.5
Qu      70384 E=     -398.1086599757 steps=  892 RMS= 0.65589E-03 Markov E=    -405.4517146     t=   275838.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70385  did not converge
Qu      70385 E=  1442200.9433893240 steps= 5928 RMS= 0.71714E-01 Markov E=    -405.4517146     t=   275871.6
Qu      70386 E=     -393.1750732527 steps=  659 RMS= 0.78287E-03 Markov E=    -405.4517146     t=   275874.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70387  did not converge
Qu      70387 E=     -394.2273547747 steps=  990 RMS=  7413.1     Markov E=    -405.4517146     t=   275878.5
Qu      70388 E=     3960.2115750884 steps=  639 RMS= 0.92865E-03 Markov E=    -405.4517146     t=   275881.1
Qu      70389 E=     -393.1704588039 steps=  650 RMS= 0.89638E-03 Markov E=    -405.4517146     t=   275883.6
Qu      70390 E=     -378.5116250981 steps=  967 RMS= 0.78148E-03 Markov E=    -405.4517146     t=   275887.8
Qu      70391 E=     -405.4503964128 steps=  370 RMS= 0.99391E-03 Markov E=    -405.4517146     t=   275889.0
Qu      70392 E=     -391.1152148368 steps= 1046 RMS= 0.95942E-03 Markov E=    -405.4503964     t=   275893.5
Qu      70393 E=     -382.1303315838 steps=  759 RMS= 0.97940E-03 Markov E=    -405.4503964     t=   275896.4
Qu      70394 E=     -406.5170435500 steps=  395 RMS= 0.80531E-03 Markov E=    -405.4503964     t=   275897.6
Qu      70395 E=     -402.4192014095 steps=  584 RMS= 0.82601E-03 Markov E=    -406.5170436     t=   275899.8
Qu      70396 E=     -400.5767545012 steps=  757 RMS= 0.75314E-03 Markov E=    -406.5170436     t=   275903.0
Qu      70397 E=     -395.2861025221 steps=  645 RMS= 0.87542E-03 Markov E=    -406.5170436     t=   275905.5
Qu      70398 E=     -393.2307635635 steps=  847 RMS= 0.92576E-03 Markov E=    -406.5170436     t=   275909.2
Qu      70399 E=     -381.9150843594 steps=  709 RMS= 0.76830E-03 Markov E=    -406.5170436     t=   275911.9
Qu      70400 E=     -396.3946348114 steps=  776 RMS= 0.96893E-03 Markov E=    -406.5170436     t=   275915.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      70401 E=     -401.0502290826 steps=  538 RMS= 0.93027E-03 Markov E=    -406.5170436     t=   275917.2
Qu      70402 E=     -397.5516541370 steps= 1169 RMS= 0.86905E-03 Markov E=    -406.5170436     t=   275922.4
Qu      70403 E=     -393.6032203120 steps= 1024 RMS= 0.95478E-03 Markov E=    -406.5170436     t=   275926.9
Qu      70404 E=     -392.7455486117 steps=  790 RMS= 0.90467E-03 Markov E=    -406.5170436     t=   275930.2
Qu      70405 E=     -401.6716158831 steps=  761 RMS= 0.92023E-03 Markov E=    -406.5170436     t=   275933.3
Qu      70406 E=     -397.4441129306 steps=  745 RMS= 0.85644E-03 Markov E=    -406.5170436     t=   275936.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70407  did not converge
Qu      70407 E=     -393.0158025550 steps=  989 RMS= 0.12785E-01 Markov E=    -406.5170436     t=   275940.7
Qu      70408 E=     -387.3843191882 steps=  555 RMS= 0.99199E-03 Markov E=    -406.5170436     t=   275942.7
Qu      70409 E=     -397.2413020827 steps=  714 RMS= 0.89682E-03 Markov E=    -406.5170436     t=   275945.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70410  did not converge
Qu      70410 E=   147522.3010512675 steps= 4944 RMS= 0.18114E-02 Markov E=    -406.5170436     t=   275973.0
Qu      70411 E=     -380.9582270431 steps=  802 RMS= 0.93040E-03 Markov E=    -406.5170436     t=   275976.3
Qu      70412 E=     3322.3806806999 steps=  782 RMS= 0.58482E-03 Markov E=    -406.5170436     t=   275979.6
Qu      70413 E=     -403.8537746553 steps=  592 RMS= 0.80533E-03 Markov E=    -406.5170436     t=   275981.9
Qu      70414 E=     -398.9648975384 steps=  665 RMS= 0.94876E-03 Markov E=    -403.8537747     t=   275984.5
Qu      70415 E=     -398.9651279867 steps=  705 RMS= 0.99025E-03 Markov E=    -403.8537747     t=   275987.3
Qu      70416 E=     -398.9649759794 steps=  863 RMS= 0.80467E-03 Markov E=    -403.8537747     t=   275991.0
Qu      70417 E=     -403.8538850275 steps=  625 RMS= 0.73585E-03 Markov E=    -403.8537747     t=   275993.4
Qu      70418 E=     -398.6035592623 steps=  765 RMS= 0.91449E-03 Markov E=    -403.8538850     t=   275996.5
Qu      70419 E=     -398.9649156734 steps=  701 RMS= 0.70927E-03 Markov E=    -403.8538850     t=   275999.3
Qu      70420 E=     -397.6403112755 steps=  838 RMS= 0.86666E-03 Markov E=    -403.8538850     t=   276002.9
Qu      70421 E=     -380.5980631744 steps=  744 RMS= 0.76264E-03 Markov E=    -403.8538850     t=   276005.9
Qu      70422 E=     -398.9490206499 steps=  755 RMS= 0.68133E-03 Markov E=    -403.8538850     t=   276009.0
Qu      70423 E=     -367.5349476943 steps=  719 RMS= 0.70169E-03 Markov E=    -403.8538850     t=   276011.9
Qu      70424 E=     -398.9647890553 steps=  702 RMS= 0.98649E-03 Markov E=    -403.8538850     t=   276014.6
Qu      70425 E=     -403.8538917456 steps=  480 RMS= 0.98118E-03 Markov E=    -403.8538850     t=   276016.3
Qu      70426 E=     -398.8257072183 steps=  743 RMS= 0.92018E-03 Markov E=    -403.8538917     t=   276019.3
Qu      70427 E=     -397.1219065404 steps=  774 RMS= 0.76443E-03 Markov E=    -403.8538917     t=   276022.4
Qu      70428 E=     -395.5747151395 steps=  761 RMS= 0.95977E-03 Markov E=    -403.8538917     t=   276025.6
Qu      70429 E=     -389.8685169228 steps=  612 RMS= 0.65465E-03 Markov E=    -403.8538917     t=   276028.0
Qu      70430 E=     -391.9031316049 steps=  825 RMS= 0.84384E-03 Markov E=    -403.8538917     t=   276031.4
Qu      70431 E=     -404.5225713773 steps=  619 RMS= 0.91895E-03 Markov E=    -403.8538917     t=   276033.8
Qu      70432 E=     -392.8995518330 steps=  611 RMS= 0.92337E-03 Markov E=    -404.5225714     t=   276036.1
Qu      70433 E=     -381.1552685236 steps=  780 RMS= 0.86771E-03 Markov E=    -404.5225714     t=   276039.4
Qu      70434 E=     -393.6845764662 steps=  757 RMS= 0.90840E-03 Markov E=    -404.5225714     t=   276042.6
Qu      70435 E=     -389.4742455340 steps= 1075 RMS= 0.78701E-03 Markov E=    -404.5225714     t=   276047.4
Qu      70436 E=     -404.5225457751 steps=  412 RMS= 0.87844E-03 Markov E=    -404.5225714     t=   276048.7
Qu      70437 E=     -404.5225614086 steps=  414 RMS= 0.90102E-03 Markov E=    -404.5225458     t=   276050.0
Qu      70438 E=     -394.7903906167 steps=  801 RMS= 0.82787E-03 Markov E=    -404.5225614     t=   276053.2
Qu      70439 E=     -390.4572361305 steps=  488 RMS= 0.69279E-03 Markov E=    -404.5225614     t=   276054.9
Qu      70440 E=     -395.1413887153 steps=  660 RMS= 0.93946E-03 Markov E=    -404.5225614     t=   276057.5
Qu      70441 E=     -376.9248867845 steps=  815 RMS= 0.83927E-03 Markov E=    -404.5225614     t=   276060.9
Qu      70442 E=     -397.0041814966 steps=  992 RMS= 0.99082E-03 Markov E=    -404.5225614     t=   276065.3
WARNING - Quench   70443  did not converge
Qu      70443 E=  1666893.6627728000 steps=10000 RMS= 0.14411     Markov E=    -404.5225614     t=   276119.1
Qu      70444 E=     -399.6622492114 steps=  618 RMS= 0.89959E-03 Markov E=    -404.5225614     t=   276121.4
Qu      70445 E=     -404.5225521464 steps=  543 RMS= 0.88921E-03 Markov E=    -404.5225614     t=   276123.4
WARNING - Quench   70446  did not converge
Qu      70446 E=   974557.0877616345 steps=10000 RMS=  1.1141     Markov E=    -404.5225521     t=   276178.3
Qu      70447 E=     2106.7290348897 steps=  901 RMS= 0.83620E-03 Markov E=    -404.5225521     t=   276182.3
Qu      70448 E=     -404.5225622609 steps=  463 RMS= 0.87913E-03 Markov E=    -404.5225521     t=   276183.8
Qu      70449 E=     -404.0805250496 steps=  477 RMS= 0.96498E-03 Markov E=    -404.5225623     t=   276185.5
Qu      70450 E=     -404.0805160383 steps=  381 RMS= 0.99915E-03 Markov E=    -404.0805250     t=   276186.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      70451 E=     -404.0805132009 steps=  513 RMS= 0.93910E-03 Markov E=    -404.0805160     t=   276188.5
Qu      70452 E=     -404.0805184537 steps=  422 RMS= 0.89754E-03 Markov E=    -404.0805132     t=   276189.8
Qu      70453 E=     -388.9763866987 steps=  443 RMS= 0.73417E-03 Markov E=    -404.0805185     t=   276191.2
Qu      70454 E=     -398.2777159486 steps=  998 RMS= 0.87343E-03 Markov E=    -404.0805185     t=   276195.9
WARNING - Quench   70455  did not converge
Qu      70455 E=  1010557.7174764720 steps=10000 RMS=  2.5059     Markov E=    -404.0805185     t=   276252.1
Qu      70456 E=     -402.9024615632 steps=  440 RMS= 0.63162E-03 Markov E=    -404.0805185     t=   276253.5
Qu      70457 E=     -385.1990466612 steps=  887 RMS= 0.95135E-03 Markov E=    -404.0805185     t=   276257.3
Qu      70458 E=     -391.2275787502 steps=  638 RMS= 0.81476E-03 Markov E=    -404.0805185     t=   276259.7
Qu      70459 E=     -390.7383048938 steps=  808 RMS= 0.84495E-03 Markov E=    -404.0805185     t=   276263.1
Qu      70460 E=     -390.7967720292 steps=  830 RMS= 0.75718E-03 Markov E=    -404.0805185     t=   276266.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70461  did not converge
Qu      70461 E=   563062.2516205704 steps= 7170 RMS= 0.76935E-02 Markov E=    -404.0805185     t=   276306.6
Qu      70462 E=     -392.6451761050 steps=  723 RMS= 0.98369E-03 Markov E=    -404.0805185     t=   276309.4
Qu      70463 E=     -404.0805068085 steps=  363 RMS= 0.91747E-03 Markov E=    -404.0805185     t=   276310.5
Qu      70464 E=     -386.9534448448 steps=  452 RMS= 0.91476E-03 Markov E=    -404.0805068     t=   276312.0
Qu      70465 E=   148767.7233285440 steps= 5928 RMS= 0.96389E-03 Markov E=    -404.0805068     t=   276343.4
Qu      70466 E=     -404.0805224737 steps=  427 RMS= 0.76970E-03 Markov E=    -404.0805068     t=   276344.7
Qu      70467 E=     -396.5081150476 steps=  671 RMS= 0.61769E-03 Markov E=    -404.0805225     t=   276347.5
Qu      70468 E=     -404.0804976663 steps=  268 RMS= 0.88142E-03 Markov E=    -404.0805225     t=   276348.2
Qu      70469 E=     -398.3498256362 steps=  644 RMS= 0.83995E-03 Markov E=    -404.0804977     t=   276350.7
Qu      70470 E=     -396.3835134280 steps=  489 RMS= 0.97192E-03 Markov E=    -404.0804977     t=   276352.4
Qu      70471 E=     -393.6471048853 steps=  846 RMS= 0.85359E-03 Markov E=    -404.0804977     t=   276356.1
Qu      70472 E=     -396.9621276161 steps=  650 RMS= 0.99930E-03 Markov E=    -404.0804977     t=   276358.6
Qu      70473 E=     -389.9290162110 steps=  787 RMS= 0.95911E-03 Markov E=    -404.0804977     t=   276362.0
Qu      70474 E=   148718.9256802002 steps= 4724 RMS= 0.99813E-03 Markov E=    -404.0804977     t=   276388.4
Qu      70475 E=     3273.9498908838 steps= 1382 RMS= 0.87009E-03 Markov E=    -404.0804977     t=   276395.0
Qu      70476 E=     -384.1334208364 steps=  793 RMS= 0.98170E-03 Markov E=    -404.0804977     t=   276398.3
Qu      70477 E=     -386.1383117582 steps=  858 RMS= 0.81654E-03 Markov E=    -404.0804977     t=   276401.9
Qu      70478 E=     -390.8112122196 steps= 1312 RMS= 0.93487E-03 Markov E=    -404.0804977     t=   276408.1
Qu      70479 E=     -394.8316969184 steps=  677 RMS= 0.97471E-03 Markov E=    -404.0804977     t=   276410.9
Qu      70480 E=     -392.0581307988 steps=  745 RMS= 0.94613E-03 Markov E=    -404.0804977     t=   276413.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70481  did not converge
Qu      70481 E=     -389.3462621955 steps=  991 RMS= 0.19116E-01 Markov E=    -404.0804977     t=   276418.4
Qu      70482 E=     -396.5080933635 steps=  533 RMS= 0.80899E-03 Markov E=    -404.0804977     t=   276420.4
Qu      70483 E=     -404.0805204368 steps=  462 RMS= 0.86165E-03 Markov E=    -404.0804977     t=   276421.9
Qu      70484 E=     -399.2134415304 steps=  609 RMS= 0.98371E-03 Markov E=    -404.0805204     t=   276424.3
Qu      70485 E=     -401.5011646342 steps=  769 RMS= 0.60896E-03 Markov E=    -404.0805204     t=   276427.6
Qu      70486 E=     -396.2597105683 steps= 1037 RMS= 0.52051E-03 Markov E=    -404.0805204     t=   276432.2
Qu      70487 E=   148718.9256729003 steps= 4255 RMS= 0.99508E-03 Markov E=    -404.0805204     t=   276455.8
Qu      70488 E=     -398.3500970393 steps=  652 RMS= 0.84205E-03 Markov E=    -404.0805204     t=   276458.4
Qu      70489 E=     -404.0805096725 steps=  424 RMS= 0.79884E-03 Markov E=    -404.0805204     t=   276459.8
Qu      70490 E=     -398.3493546166 steps=  387 RMS= 0.98736E-03 Markov E=    -404.0805097     t=   276460.9
Qu      70491 E=     -388.5871450995 steps=  690 RMS= 0.85554E-03 Markov E=    -404.0805097     t=   276463.7
Qu      70492 E=     -399.2134435351 steps=  521 RMS= 0.95965E-03 Markov E=    -404.0805097     t=   276465.6
Qu      70493 E=     -395.4116284916 steps=  823 RMS= 0.99343E-03 Markov E=    -404.0805097     t=   276468.9
Qu      70494 E=     -391.4135481870 steps=  764 RMS= 0.77975E-03 Markov E=    -404.0805097     t=   276472.1
Qu      70495 E=     -404.0805263767 steps= 1077 RMS= 0.65784E-03 Markov E=    -404.0805097     t=   276476.9
Qu      70496 E=     -387.4161030902 steps=  869 RMS= 0.81669E-03 Markov E=    -404.0805264     t=   276480.6
Qu      70497 E=     -397.8462139186 steps=  802 RMS= 0.79346E-03 Markov E=    -404.0805264     t=   276483.9
Qu      70498 E=     -398.9738110352 steps=  641 RMS= 0.80288E-03 Markov E=    -404.0805264     t=   276486.3
Qu      70499 E=     -399.2134542872 steps=  499 RMS= 0.98471E-03 Markov E=    -404.0805264     t=   276488.1
Qu      70500 E=     -395.4363613574 steps=  676 RMS= 0.88402E-03 Markov E=    -404.0805264     t=   276490.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      70501 E=     -393.6470797069 steps=  712 RMS= 0.86516E-03 Markov E=    -404.0805264     t=   276493.8
Qu      70502 E=     3285.1097096250 steps=  849 RMS= 0.98768E-03 Markov E=    -404.0805264     t=   276497.4
Qu      70503 E=     -386.1656608882 steps= 1167 RMS= 0.96780E-03 Markov E=    -404.0805264     t=   276502.7
Qu      70504 E=     -398.8805669636 steps=  949 RMS= 0.86181E-03 Markov E=    -404.0805264     t=   276507.0
Qu      70505 E=     -398.3548095220 steps=  768 RMS= 0.94268E-03 Markov E=    -404.0805264     t=   276510.3
Qu      70506 E=     -399.6203939955 steps=  667 RMS= 0.85212E-03 Markov E=    -404.0805264     t=   276513.0
Qu      70507 E=     -404.0805187810 steps=  508 RMS= 0.75710E-03 Markov E=    -404.0805264     t=   276514.8
Qu      70508 E=     -398.9759350499 steps=  640 RMS= 0.95376E-03 Markov E=    -404.0805188     t=   276517.3
Qu      70509 E=     -393.8052735801 steps=  494 RMS= 0.93138E-03 Markov E=    -404.0805188     t=   276519.0
Qu      70510 E=     -384.3548743843 steps=  908 RMS= 0.98410E-03 Markov E=    -404.0805188     t=   276522.9
Qu      70511 E=     -388.1034570726 steps=  803 RMS= 0.90794E-03 Markov E=    -404.0805188     t=   276526.3
Qu      70512 E=     -391.2221756495 steps=  514 RMS= 0.76513E-03 Markov E=    -404.0805188     t=   276528.1
Qu      70513 E=     -396.5080630827 steps=  654 RMS= 0.82499E-03 Markov E=    -404.0805188     t=   276530.7
Qu      70514 E=     -397.7930950040 steps=  701 RMS= 0.38233E-03 Markov E=    -404.0805188     t=   276533.5
Qu      70515 E=     -390.0487155338 steps= 1231 RMS= 0.85590E-03 Markov E=    -404.0805188     t=   276539.2
Qu      70516 E=     -386.0451589057 steps=  679 RMS= 0.77764E-03 Markov E=    -404.0805188     t=   276541.8
Qu      70517 E=     -393.3325379666 steps=  641 RMS= 0.98098E-03 Markov E=    -404.0805188     t=   276544.3
Qu      70518 E=     2103.5853793297 steps=  822 RMS= 0.67801E-03 Markov E=    -404.0805188     t=   276547.7
Qu      70519 E=     -398.3605288031 steps=  738 RMS= 0.86562E-03 Markov E=    -404.0805188     t=   276550.6
Qu      70520 E=     2974.3900273384 steps= 1002 RMS= 0.68759E-03 Markov E=    -404.0805188     t=   276555.0
Qu      70521 E=     -404.0805072774 steps=  427 RMS= 0.94623E-03 Markov E=    -404.0805188     t=   276556.4
Qu      70522 E=     -401.4939141906 steps=  716 RMS= 0.90055E-03 Markov E=    -404.0805073     t=   276559.3
Qu      70523 E=     -399.4172216205 steps=  416 RMS= 0.90112E-03 Markov E=    -404.0805073     t=   276560.6
Qu      70524 E=     -387.3439116134 steps=  627 RMS= 0.91998E-03 Markov E=    -404.0805073     t=   276563.0
Qu      70525 E=     -372.7973213907 steps=  926 RMS= 0.99276E-03 Markov E=    -404.0805073     t=   276567.0
Qu      70526 E=     -397.1278940828 steps=  613 RMS= 0.84527E-03 Markov E=    -404.0805073     t=   276569.4
Qu      70527 E=     -399.4244174158 steps=  689 RMS= 0.88439E-03 Markov E=    -404.0805073     t=   276572.2
Qu      70528 E=     -399.1425109809 steps=  594 RMS= 0.95796E-03 Markov E=    -404.0805073     t=   276574.4
Qu      70529 E=     -404.5225668811 steps=  572 RMS= 0.97837E-03 Markov E=    -404.0805073     t=   276576.6
Qu      70530 E=     2972.1726331980 steps=  981 RMS= 0.91525E-03 Markov E=    -404.5225669     t=   276580.8
Qu      70531 E=     -390.0755918299 steps=  537 RMS= 0.76810E-03 Markov E=    -404.5225669     t=   276582.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70532  did not converge
Qu      70532 E=     -383.5806666443 steps=  981 RMS= 0.14210     Markov E=    -404.5225669     t=   276587.1
Qu      70533 E=     -395.7396076092 steps=  702 RMS= 0.88600E-03 Markov E=    -404.5225669     t=   276590.0
Qu      70534 E=     -389.9864787002 steps=  613 RMS= 0.81605E-03 Markov E=    -395.7396076     t=   276592.4
Qu      70535 E=     -397.8681773525 steps= 1167 RMS= 0.94221E-03 Markov E=    -395.7396076     t=   276597.9
Qu      70536 E=     -404.0805215274 steps=  522 RMS= 0.99503E-03 Markov E=    -397.8681774     t=   276599.8
Qu      70537 E=     3265.6853571895 steps=  905 RMS= 0.86934E-03 Markov E=    -404.0805215     t=   276603.9
Qu      70538 E=     -381.3071895640 steps=  958 RMS= 0.82941E-03 Markov E=    -404.0805215     t=   276608.2
Qu      70539 E=     -398.9738417939 steps=  560 RMS= 0.83296E-03 Markov E=    -404.0805215     t=   276610.2
Qu      70540 E=     -404.0805127463 steps=  350 RMS= 0.94111E-03 Markov E=    -404.0805215     t=   276611.3
Qu      70541 E=     -398.3500943308 steps=  588 RMS= 0.63022E-03 Markov E=    -404.0805127     t=   276613.5
Qu      70542 E=     -397.7397171324 steps=  656 RMS= 0.80633E-03 Markov E=    -404.0805127     t=   276616.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70543  did not converge
Qu      70543 E=   558702.4899087026 steps= 4857 RMS= 0.11208E-01 Markov E=    -404.0805127     t=   276642.8
Qu      70544 E=     -402.0402117911 steps=  377 RMS= 0.99850E-03 Markov E=    -404.0805127     t=   276643.9
Qu      70545 E=     -399.2134159935 steps=  587 RMS= 0.77072E-03 Markov E=    -404.0805127     t=   276646.1
Qu      70546 E=     -404.0804594426 steps=  439 RMS= 0.96165E-03 Markov E=    -404.0805127     t=   276647.5
Qu      70547 E=     -399.4172792115 steps=  457 RMS= 0.86195E-03 Markov E=    -404.0804594     t=   276649.0
Qu      70548 E=   148718.9256913938 steps= 4484 RMS= 0.86567E-03 Markov E=    -404.0804594     t=   276673.3
Qu      70549 E=     -404.0805034153 steps=  374 RMS= 0.80139E-03 Markov E=    -404.0804594     t=   276674.4
Qu      70550 E=     -401.5018531442 steps=  501 RMS= 0.94348E-03 Markov E=    -404.0805034     t=   276676.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70551  did not converge
Qu      70551 E=   563060.7301222229 steps= 8834 RMS= 0.10334E-01 Markov E=    -404.0805034     t=   276726.2
Qu      70552 E=     -392.3447565586 steps=  591 RMS= 0.99025E-03 Markov E=    -404.0805034     t=   276728.4
Qu      70553 E=     -392.6353118075 steps=  748 RMS= 0.84997E-03 Markov E=    -404.0805034     t=   276731.6
Qu      70554 E=     -387.0562714477 steps= 1119 RMS= 0.49567E-03 Markov E=    -404.0805034     t=   276736.7
Qu      70555 E=     -393.9498422045 steps=  973 RMS= 0.88761E-03 Markov E=    -404.0805034     t=   276741.2
Qu      70556 E=     -394.0620184463 steps=  718 RMS= 0.95636E-03 Markov E=    -404.0805034     t=   276744.1
Qu      70557 E=     -400.5810487972 steps=  360 RMS= 0.82088E-03 Markov E=    -404.0805034     t=   276745.2
Qu      70558 E=     3260.0702193861 steps=  914 RMS= 0.71713E-03 Markov E=    -404.0805034     t=   276749.3
Qu      70559 E=     -398.9740340071 steps=  608 RMS= 0.82573E-03 Markov E=    -404.0805034     t=   276751.6
Qu      70560 E=   148719.7883598266 steps= 4814 RMS= 0.84335E-03 Markov E=    -404.0805034     t=   276778.0
Qu      70561 E=     -392.3176161454 steps=  620 RMS= 0.96899E-03 Markov E=    -404.0805034     t=   276780.4
Qu      70562 E=     -404.0804967685 steps=  389 RMS= 0.84538E-03 Markov E=    -404.0805034     t=   276781.6
Qu      70563 E=     -398.3504335263 steps=  839 RMS= 0.82105E-03 Markov E=    -404.0804968     t=   276785.2
Qu      70564 E=     -403.3434419681 steps=  371 RMS= 0.98684E-03 Markov E=    -404.0804968     t=   276786.4
Qu      70565 E=     -398.7690234226 steps=  426 RMS= 0.63100E-03 Markov E=    -403.3434420     t=   276787.7
Qu      70566 E=     -401.5780003928 steps=  457 RMS= 0.87426E-03 Markov E=    -403.3434420     t=   276789.3
Qu      70567 E=     -401.5779816463 steps=  456 RMS= 0.85744E-03 Markov E=    -403.3434420     t=   276790.8
Qu      70568 E=     -402.2228778619 steps=  848 RMS= 0.95365E-03 Markov E=    -403.3434420     t=   276794.4
WARNING - Quench   70569  did not converge
Qu      70569 E=  3832178.8780376860 steps=10000 RMS=  34.935     Markov E=    -402.2228779     t=   276850.6
Qu      70570 E=     -386.9463189693 steps=  819 RMS= 0.89265E-03 Markov E=    -402.2228779     t=   276853.9
Qu      70571 E=     -402.6750004073 steps=  401 RMS= 0.97991E-03 Markov E=    -402.2228779     t=   276855.1
Qu      70572 E=     -401.6583812879 steps=  708 RMS= 0.71591E-03 Markov E=    -402.6750004     t=   276858.0
Qu      70573 E=     -394.5786839222 steps=  787 RMS= 0.53071E-03 Markov E=    -402.6750004     t=   276861.2
Qu      70574 E=     -402.6750460143 steps=  441 RMS= 0.98836E-03 Markov E=    -402.6750004     t=   276862.6
Qu      70575 E=     -393.4394634944 steps=  680 RMS= 0.76014E-03 Markov E=    -402.6750460     t=   276865.3
Qu      70576 E=     -399.5067749098 steps=  427 RMS= 0.86914E-03 Markov E=    -402.6750460     t=   276866.6
Qu      70577 E=     -402.6750432311 steps=  438 RMS= 0.85014E-03 Markov E=    -402.6750460     t=   276868.0
Qu      70578 E=     -402.6750387672 steps=  511 RMS= 0.90853E-03 Markov E=    -402.6750432     t=   276869.8
Qu      70579 E=     -391.4604264999 steps=  732 RMS= 0.97275E-03 Markov E=    -402.6750388     t=   276872.7
Qu      70580 E=     -402.6750294249 steps=  385 RMS= 0.79692E-03 Markov E=    -402.6750388     t=   276873.9
Qu      70581 E=     -402.6750438834 steps=  644 RMS= 0.99019E-03 Markov E=    -402.6750294     t=   276876.4
Qu      70582 E=     -402.6750517292 steps=  537 RMS= 0.95780E-03 Markov E=    -402.6750439     t=   276878.3
Qu      70583 E=     -383.6388340227 steps=  694 RMS= 0.81102E-03 Markov E=    -402.6750517     t=   276881.0
Qu      70584 E=     -402.6750434967 steps=  352 RMS= 0.80810E-03 Markov E=    -402.6750517     t=   276882.0
Qu      70585 E=     -402.6750471688 steps=  437 RMS= 0.87275E-03 Markov E=    -402.6750435     t=   276883.4
Qu      70586 E=     -397.8220888466 steps=  659 RMS= 0.97767E-03 Markov E=    -402.6750472     t=   276885.9
Qu      70587 E=     -404.4177516275 steps=  462 RMS= 0.83809E-03 Markov E=    -402.6750472     t=   276887.3
Qu      70588 E=     -399.5068382908 steps=  672 RMS= 0.63735E-03 Markov E=    -404.4177516     t=   276889.9
Qu      70589 E=     -404.4578823577 steps=  620 RMS= 0.89082E-03 Markov E=    -404.4177516     t=   276892.3
Qu      70590 E=     -404.4177564220 steps=  563 RMS= 0.95770E-03 Markov E=    -404.4578824     t=   276894.3
Qu      70591 E=     -404.4225997155 steps=  561 RMS= 0.86560E-03 Markov E=    -404.4177564     t=   276896.3
Qu      70592 E=     -401.5958530348 steps=  504 RMS= 0.84823E-03 Markov E=    -404.4225997     t=   276898.0
Qu      70593 E=     -404.4177409683 steps=  544 RMS= 0.95292E-03 Markov E=    -404.4225997     t=   276900.0
Qu      70594 E=     -404.4177494310 steps=  545 RMS= 0.98395E-03 Markov E=    -404.4177410     t=   276902.0
Qu      70595 E=     -404.4177345675 steps=  743 RMS= 0.71176E-03 Markov E=    -404.4177494     t=   276905.0
Qu      70596 E=     -402.6395880264 steps=  624 RMS= 0.94998E-03 Markov E=    -404.4177346     t=   276907.4
Qu      70597 E=     -402.6750386002 steps=  524 RMS= 0.75760E-03 Markov E=    -404.4177346     t=   276909.2
Qu      70598 E=     -404.3899166178 steps=  544 RMS= 0.74528E-03 Markov E=    -404.4177346     t=   276911.2
Qu      70599 E=     2791.9990262258 steps=  742 RMS= 0.88282E-03 Markov E=    -404.3899166     t=   276914.3
Qu      70600 E=     -404.3832982575 steps=  654 RMS= 0.90875E-03 Markov E=    -404.3899166     t=   276916.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      70601 E=     -404.4177441382 steps=  650 RMS= 0.92196E-03 Markov E=    -404.3832983     t=   276919.5
Qu      70602 E=     -404.4177288077 steps=  304 RMS= 0.86139E-03 Markov E=    -404.4177441     t=   276920.3
Qu      70603 E=     -398.4267062917 steps=  592 RMS= 0.92337E-03 Markov E=    -404.4177288     t=   276922.5
Qu      70604 E=     -404.4177516454 steps=  493 RMS= 0.75160E-03 Markov E=    -404.4177288     t=   276924.2
Qu      70605 E=     -404.4177483606 steps=  455 RMS= 0.68378E-03 Markov E=    -404.4177516     t=   276925.7
Qu      70606 E=     -397.4106172379 steps=  761 RMS= 0.86878E-03 Markov E=    -404.4177484     t=   276928.7
Qu      70607 E=     -404.4177225882 steps=  729 RMS= 0.89759E-03 Markov E=    -404.4177484     t=   276931.7
Qu      70608 E=     -404.4177038744 steps=  498 RMS= 0.90518E-03 Markov E=    -404.4177226     t=   276933.4
Qu      70609 E=     -404.4177207123 steps=  570 RMS= 0.95314E-03 Markov E=    -404.4177039     t=   276935.5
Qu      70610 E=     -402.6750338715 steps=  550 RMS= 0.95214E-03 Markov E=    -404.4177207     t=   276937.5
Qu      70611 E=     -398.5765849416 steps=  681 RMS= 0.89615E-03 Markov E=    -402.6750339     t=   276940.1
Qu      70612 E=     -400.2887066630 steps=  649 RMS= 0.96970E-03 Markov E=    -402.6750339     t=   276942.6
Qu      70613 E=     -400.5330551140 steps=  853 RMS= 0.82326E-03 Markov E=    -402.6750339     t=   276946.3
Qu      70614 E=     -401.6287198944 steps=  599 RMS= 0.97064E-03 Markov E=    -402.6750339     t=   276948.5
Qu      70615 E=     -399.0761074838 steps=  702 RMS= 0.95504E-03 Markov E=    -402.6750339     t=   276951.3
Qu      70616 E=     -398.6029809509 steps=  498 RMS= 0.91682E-03 Markov E=    -402.6750339     t=   276953.0
Qu      70617 E=     1548.5544217135 steps=  433 RMS= 0.99454E-03 Markov E=    -402.6750339     t=   276954.4
Qu      70618 E=     -402.7273557913 steps=  671 RMS= 0.86692E-03 Markov E=    -402.6750339     t=   276957.0
Qu      70619 E=     -401.9629662398 steps=  683 RMS= 0.86494E-03 Markov E=    -402.7273558     t=   276959.6
Qu      70620 E=     -400.1614954030 steps=  697 RMS= 0.86099E-03 Markov E=    -401.9629662     t=   276962.3
Qu      70621 E=     -399.9542520045 steps=  641 RMS= 0.72464E-03 Markov E=    -400.1614954     t=   276964.7
Qu      70622 E=     -400.0142972625 steps=  633 RMS= 0.95969E-03 Markov E=    -399.9542520     t=   276967.1
WARNING - Quench   70623  did not converge
Qu      70623 E=   947809.3408196213 steps=10000 RMS=  1.5973     Markov E=    -400.0142973     t=   277022.9
Qu      70624 E=     -395.5593999799 steps=  507 RMS= 0.71126E-03 Markov E=    -400.0142973     t=   277024.7
Qu      70625 E=     -400.8705273228 steps=  873 RMS= 0.96699E-03 Markov E=    -400.0142973     t=   277028.5
Qu      70626 E=     -381.4075288982 steps=  865 RMS= 0.58324E-03 Markov E=    -400.8705273     t=   277031.9
Qu      70627 E=     -396.1990018328 steps=  667 RMS= 0.54438E-03 Markov E=    -400.8705273     t=   277034.5
Qu      70628 E=     -393.2454660483 steps=  726 RMS= 0.84492E-03 Markov E=    -400.8705273     t=   277037.5
Qu      70629 E=     -393.1604638764 steps=  697 RMS= 0.86963E-03 Markov E=    -400.8705273     t=   277040.2
Qu      70630 E=     -397.7489405448 steps=  788 RMS= 0.83329E-03 Markov E=    -400.8705273     t=   277043.5
Qu      70631 E=     -399.5429003325 steps=  423 RMS= 0.98256E-03 Markov E=    -400.8705273     t=   277044.8
Qu      70632 E=     -399.5429191833 steps=  474 RMS= 0.89191E-03 Markov E=    -399.5429003     t=   277046.4
Qu      70633 E=     -399.5429381046 steps=  486 RMS= 0.63570E-03 Markov E=    -399.5429192     t=   277048.0
Qu      70634 E=     -394.2354091694 steps=  771 RMS= 0.94172E-03 Markov E=    -399.5429381     t=   277051.2
Qu      70635 E=     -394.7884675874 steps=  466 RMS= 0.73947E-03 Markov E=    -399.5429381     t=   277052.7
Qu      70636 E=     -385.0572044337 steps=  724 RMS= 0.66578E-03 Markov E=    -399.5429381     t=   277055.5
Qu      70637 E=     -399.5428465683 steps=  446 RMS= 0.97455E-03 Markov E=    -399.5429381     t=   277057.0
Qu      70638 E=     -386.2824120614 steps=  970 RMS= 0.83263E-03 Markov E=    -399.5428466     t=   277061.1
Qu      70639 E=     -399.5429313288 steps=  598 RMS= 0.66870E-03 Markov E=    -399.5428466     t=   277063.4
Qu      70640 E=     -397.7476814980 steps=  888 RMS= 0.91918E-03 Markov E=    -399.5429313     t=   277067.0
Qu      70641 E=     -399.5428601811 steps=  709 RMS= 0.69301E-03 Markov E=    -397.7476815     t=   277069.8
Qu      70642 E=     -399.3456070713 steps=  739 RMS= 0.76271E-03 Markov E=    -399.5428602     t=   277072.9
Qu      70643 E=     -389.3910284943 steps=  900 RMS= 0.86775E-03 Markov E=    -399.3456071     t=   277076.8
Qu      70644 E=     -385.1114815017 steps=  521 RMS= 0.99901E-03 Markov E=    -399.3456071     t=   277078.7
Qu      70645 E=   147517.8299395523 steps= 5182 RMS= 0.81380E-03 Markov E=    -399.3456071     t=   277107.4
Qu      70646 E=     -399.5433426987 steps=  787 RMS= 0.98609E-03 Markov E=    -399.3456071     t=   277110.7
Qu      70647 E=     -393.9167050801 steps=  532 RMS= 0.77970E-03 Markov E=    -399.5433427     t=   277112.6
Qu      70648 E=     -394.7884290252 steps=  685 RMS= 0.83259E-03 Markov E=    -399.5433427     t=   277115.3
Qu      70649 E=     -389.8450760332 steps=  697 RMS= 0.82781E-03 Markov E=    -399.5433427     t=   277118.1
Qu      70650 E=     -393.3485022327 steps=  517 RMS= 0.89944E-03 Markov E=    -399.5433427     t=   277119.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      70651 E=     -392.1974108924 steps=  698 RMS= 0.77619E-03 Markov E=    -399.5433427     t=   277122.7
Qu      70652 E=     -399.5429379964 steps=  502 RMS= 0.97641E-03 Markov E=    -399.5433427     t=   277124.5
Qu      70653 E=     2099.3642070827 steps=  710 RMS= 0.82367E-03 Markov E=    -399.5429380     t=   277127.2
Qu      70654 E=     -394.7883420807 steps=  502 RMS= 0.99866E-03 Markov E=    -399.5429380     t=   277128.9
Qu      70655 E=     -393.2731171757 steps=  542 RMS= 0.87511E-03 Markov E=    -399.5429380     t=   277130.8
Qu      70656 E=     -399.7066272451 steps=  829 RMS= 0.77827E-03 Markov E=    -399.5429380     t=   277134.3
Qu      70657 E=     -393.3980146198 steps=  524 RMS= 0.90187E-03 Markov E=    -399.7066272     t=   277136.2
Qu      70658 E=     -399.5429353291 steps=  536 RMS= 0.91220E-03 Markov E=    -399.7066272     t=   277138.1
Qu      70659 E=     -394.3716906344 steps=  534 RMS= 0.88522E-03 Markov E=    -399.5429353     t=   277140.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70660  did not converge
Qu      70660 E=   426680.6010614212 steps= 4484 RMS= 0.26911E-02 Markov E=    -399.5429353     t=   277165.0
Qu      70661 E=     -386.6574809243 steps=  769 RMS= 0.71128E-03 Markov E=    -399.5429353     t=   277168.0
Qu      70662 E=     -399.5429113747 steps=  468 RMS= 0.98212E-03 Markov E=    -399.5429353     t=   277169.6
Qu      70663 E=     -389.8068009798 steps=  541 RMS= 0.69795E-03 Markov E=    -399.5429114     t=   277171.5
Qu      70664 E=     -391.3784794002 steps=  739 RMS= 0.98203E-03 Markov E=    -399.5429114     t=   277174.5
Qu      70665 E=     -394.9997338023 steps=  783 RMS= 0.59287E-03 Markov E=    -399.5429114     t=   277177.8
Qu      70666 E=     -398.4310141399 steps=  775 RMS= 0.67197E-03 Markov E=    -399.5429114     t=   277181.1
Qu      70667 E=     -390.8604565931 steps=  739 RMS= 0.79952E-03 Markov E=    -398.4310141     t=   277184.1
Qu      70668 E=     -398.3857417825 steps=  428 RMS= 0.87136E-03 Markov E=    -398.4310141     t=   277185.5
Qu      70669 E=     -398.7308560236 steps=  734 RMS= 0.98336E-03 Markov E=    -398.3857418     t=   277188.3
Qu      70670 E=     -391.5212795443 steps=  523 RMS= 0.79491E-03 Markov E=    -398.7308560     t=   277190.2
Qu      70671 E=     -395.2988627847 steps=  554 RMS= 0.86793E-03 Markov E=    -398.7308560     t=   277192.2
Qu      70672 E=     -397.7638441444 steps=  920 RMS= 0.96985E-03 Markov E=    -398.7308560     t=   277196.1
Qu      70673 E=     -398.6630256108 steps=  435 RMS= 0.93621E-03 Markov E=    -398.7308560     t=   277197.4
Qu      70674 E=     -398.6697990387 steps=  528 RMS= 0.94457E-03 Markov E=    -398.6630256     t=   277199.3
Qu      70675 E=     -398.6630249450 steps=  668 RMS= 0.92728E-03 Markov E=    -398.6697990     t=   277202.0
Qu      70676 E=     -398.1007003333 steps=  582 RMS= 0.76833E-03 Markov E=    -398.6630249     t=   277204.2
Qu      70677 E=     -394.0249107754 steps=  567 RMS= 0.91034E-03 Markov E=    -398.1007003     t=   277206.3
Qu      70678 E=     -395.4358371040 steps=  649 RMS= 0.93703E-03 Markov E=    -394.0249108     t=   277208.9
Qu      70679 E=     -398.9966996544 steps=  722 RMS= 0.74068E-03 Markov E=    -395.4358371     t=   277211.9
Qu      70680 E=     -398.9967205722 steps=  418 RMS= 0.98989E-03 Markov E=    -398.9966997     t=   277213.2
Qu      70681 E=     -399.2054334772 steps=  769 RMS= 0.63955E-03 Markov E=    -398.9967206     t=   277216.4
Qu      70682 E=     -396.8029334110 steps=  753 RMS= 0.98336E-03 Markov E=    -399.2054335     t=   277219.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70683  did not converge
Qu      70683 E=   580355.4482286599 steps= 8732 RMS= 0.98030E-01 Markov E=    -396.8029334     t=   277268.9
Qu      70684 E=     -397.4303934665 steps=  573 RMS= 0.96256E-03 Markov E=    -396.8029334     t=   277271.1
Qu      70685 E=     1191.9665564611 steps=  789 RMS= 0.88535E-03 Markov E=    -397.4303935     t=   277274.4
Qu      70686 E=     -394.1660492705 steps=  654 RMS= 0.93611E-03 Markov E=    -397.4303935     t=   277277.1
Qu      70687 E=     -394.3177627815 steps=  622 RMS= 0.99932E-03 Markov E=    -397.4303935     t=   277279.5
Qu      70688 E=     -398.7932608124 steps=  931 RMS= 0.78854E-03 Markov E=    -394.3177628     t=   277283.5
WARNING - Quench   70689  did not converge
Qu      70689 E=  1008844.7278728250 steps=10000 RMS=  2.7597     Markov E=    -398.7932608     t=   277340.5
Qu      70690 E=     -398.1908585301 steps=  607 RMS= 0.92216E-03 Markov E=    -398.7932608     t=   277342.9
Qu      70691 E=     3272.0432062873 steps=  754 RMS= 0.80843E-03 Markov E=    -398.7932608     t=   277346.0
Qu      70692 E=     -400.2254103109 steps=  691 RMS= 0.92912E-03 Markov E=    -398.7932608     t=   277348.9
Qu      70693 E=     -381.6420000645 steps=  803 RMS= 0.45346E-03 Markov E=    -400.2254103     t=   277352.2
Qu      70694 E=     -396.5429897362 steps=  358 RMS= 0.98149E-03 Markov E=    -400.2254103     t=   277353.3
Qu      70695 E=     -400.2453829227 steps=  741 RMS= 0.82121E-03 Markov E=    -400.2254103     t=   277356.3
Qu      70696 E=     -390.2219945710 steps= 1011 RMS= 0.77228E-03 Markov E=    -400.2453829     t=   277360.8
Qu      70697 E=     -398.0418704243 steps=  584 RMS= 0.72461E-03 Markov E=    -400.2453829     t=   277363.0
Qu      70698 E=     -399.7993650700 steps=  505 RMS= 0.83042E-03 Markov E=    -400.2453829     t=   277364.7
Qu      70699 E=     -399.9578172757 steps=  938 RMS= 0.77489E-03 Markov E=    -399.7993651     t=   277368.7
Qu      70700 E=     -397.1262761591 steps=  778 RMS= 0.82651E-03 Markov E=    -399.9578173     t=   277371.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70701  did not converge
Qu      70701 E=   563031.5630024563 steps=  369 RMS=  785.72     Markov E=    -399.9578173     t=   277373.7
THR   3 in SEG  1 has failed the amide bond check with angle74.102 IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      70702 E=     -395.7046006773 steps=  623 RMS= 0.76590E-03 Markov E=    -399.9578173     t=   277376.0
Qu      70703 E=     -395.6350747788 steps=  650 RMS= 0.92515E-03 Markov E=    -399.9578173     t=   277378.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70704  did not converge
Qu      70704 E=     -389.0686303677 steps=  997 RMS= 0.16814E-01 Markov E=    -399.9578173     t=   277383.1
Qu      70705 E=     -399.1717093297 steps=  721 RMS= 0.97754E-03 Markov E=    -399.9578173     t=   277386.0
Qu      70706 E=     -399.7993629386 steps=  672 RMS= 0.60634E-03 Markov E=    -399.9578173     t=   277388.8
Qu      70707 E=     -399.7993745296 steps=  386 RMS= 0.84275E-03 Markov E=    -399.9578173     t=   277390.0
Qu      70708 E=     -394.4283889774 steps=  585 RMS= 0.86395E-03 Markov E=    -399.7993745     t=   277392.1
Qu      70709 E=     -399.7993760825 steps=  427 RMS= 0.96116E-03 Markov E=    -399.7993745     t=   277393.5
Qu      70710 E=     2092.3059094557 steps=  708 RMS= 0.93716E-03 Markov E=    -399.7993761     t=   277396.3
Qu      70711 E=     3266.0077548651 steps=  765 RMS= 0.56974E-03 Markov E=    -399.7993761     t=   277399.6
Qu      70712 E=     -386.1068405814 steps=  752 RMS= 0.85859E-03 Markov E=    -399.7993761     t=   277402.6
Qu      70713 E=     -397.3411028218 steps=  811 RMS= 0.96083E-03 Markov E=    -399.7993761     t=   277406.0
Qu      70714 E=     -396.9904649251 steps=  938 RMS= 0.87214E-03 Markov E=    -399.7993761     t=   277410.1
Qu      70715 E=     -399.2630169883 steps=  488 RMS= 0.81200E-03 Markov E=    -399.7993761     t=   277411.8
Qu      70716 E=     -395.1606215690 steps=  869 RMS= 0.45681E-03 Markov E=    -399.7993761     t=   277415.5
Qu      70717 E=     -397.5939785919 steps=  632 RMS= 0.86382E-03 Markov E=    -399.7993761     t=   277417.9
Qu      70718 E=     -392.0328548921 steps=  515 RMS= 0.81586E-03 Markov E=    -399.7993761     t=   277419.7
Qu      70719 E=     -399.3946901853 steps=  582 RMS= 0.94245E-03 Markov E=    -399.7993761     t=   277421.8
Qu      70720 E=     -395.0779802138 steps=  754 RMS= 0.87521E-03 Markov E=    -399.7993761     t=   277424.8
Qu      70721 E=     -400.4541331686 steps=  771 RMS= 0.86339E-03 Markov E=    -399.7993761     t=   277428.0
Qu      70722 E=   149582.3718852524 steps= 4636 RMS= 0.58768E-03 Markov E=    -400.4541332     t=   277454.1
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      70723 E=     -400.3345950490 steps=  754 RMS= 0.94720E-03 Markov E=    -400.4541332     t=   277457.3
Qu      70724 E=     -393.2992488325 steps=  681 RMS= 0.86004E-03 Markov E=    -400.3345950     t=   277459.9
Qu      70725 E=     -395.6625104333 steps=  457 RMS= 0.95910E-03 Markov E=    -400.3345950     t=   277461.4
Qu      70726 E=     -392.6157202595 steps=  479 RMS= 0.95435E-03 Markov E=    -400.3345950     t=   277463.1
Qu      70727 E=     -399.2410684724 steps=  438 RMS= 0.93430E-03 Markov E=    -400.3345950     t=   277464.5
Qu      70728 E=     -393.1193044343 steps=  533 RMS= 0.93737E-03 Markov E=    -400.3345950     t=   277466.3
Qu      70729 E=     -388.5181002715 steps=  584 RMS= 0.86077E-03 Markov E=    -400.3345950     t=   277468.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70730  did not converge
Qu      70730 E=     -381.4728604216 steps=  990 RMS= 0.18521     Markov E=    -400.3345950     t=   277472.9
Qu      70731 E=     -395.1347427383 steps=  450 RMS= 0.89169E-03 Markov E=    -400.3345950     t=   277474.3
Qu      70732 E=     -389.3008452678 steps=  677 RMS= 0.84471E-03 Markov E=    -400.3345950     t=   277477.0
Qu      70733 E=     -400.4540324625 steps=  449 RMS= 0.67423E-03 Markov E=    -400.3345950     t=   277478.5
Qu      70734 E=     -393.2974151962 steps=  793 RMS= 0.88258E-03 Markov E=    -400.4540325     t=   277481.6
Qu      70735 E=     -400.2956356447 steps=  732 RMS= 0.95695E-03 Markov E=    -400.4540325     t=   277484.5
Qu      70736 E=     -400.4539134100 steps=  691 RMS= 0.89353E-03 Markov E=    -400.2956356     t=   277487.3
Qu      70737 E=     -400.4540418127 steps=  519 RMS= 0.86535E-03 Markov E=    -400.4539134     t=   277489.1
Qu      70738 E=     -395.5119128327 steps=  423 RMS= 0.82692E-03 Markov E=    -400.4540418     t=   277490.5
Qu      70739 E=     -400.7222163455 steps=  880 RMS= 0.89746E-03 Markov E=    -400.4540418     t=   277494.2
Qu      70740 E=     -400.4543436147 steps=  988 RMS= 0.99128E-03 Markov E=    -400.7222163     t=   277498.5
WARNING - Quench   70741  did not converge
Qu      70741 E=  1031020.7981750120 steps=10000 RMS= 0.27354E-01 Markov E=    -400.4543436     t=   277554.5
Qu      70742 E=     -393.3071350086 steps=  578 RMS= 0.75869E-03 Markov E=    -400.4543436     t=   277556.6
Qu      70743 E=     -392.2759955562 steps=  883 RMS= 0.82619E-03 Markov E=    -400.4543436     t=   277560.2
Qu      70744 E=     -400.4540061657 steps=  560 RMS= 0.97284E-03 Markov E=    -400.4543436     t=   277562.2
Qu      70745 E=     -389.5922459933 steps=  897 RMS= 0.56411E-03 Markov E=    -400.4540062     t=   277566.1
Qu      70746 E=     -400.4540419592 steps=  456 RMS= 0.98195E-03 Markov E=    -400.4540062     t=   277567.6
Qu      70747 E=     -400.4539818133 steps=  429 RMS= 0.96099E-03 Markov E=    -400.4540420     t=   277568.9
Qu      70748 E=     -395.2285819127 steps=  562 RMS= 0.86999E-03 Markov E=    -400.4539818     t=   277570.9
Qu      70749 E=     -400.4540209064 steps=  448 RMS= 0.80167E-03 Markov E=    -400.4539818     t=   277572.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70750  did not converge
Qu      70750 E=   558706.2255984232 steps= 6766 RMS= 0.59925E-02 Markov E=    -400.4540209     t=   277610.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      70751 E=     -400.1614811143 steps= 1207 RMS= 0.80700E-03 Markov E=    -400.4540209     t=   277615.8
Qu      70752 E=     -399.4107643748 steps=  943 RMS= 0.93023E-03 Markov E=    -400.1614811     t=   277620.0
Qu      70753 E=     -397.9215878426 steps=  988 RMS= 0.82366E-03 Markov E=    -400.1614811     t=   277624.5
Qu      70754 E=     -379.9921522553 steps=  668 RMS= 0.79697E-03 Markov E=    -400.1614811     t=   277627.2
Qu      70755 E=     -393.1982250545 steps=  641 RMS= 0.90773E-03 Markov E=    -400.1614811     t=   277629.7
Qu      70756 E=     -392.9387455614 steps=  653 RMS= 0.71058E-03 Markov E=    -400.1614811     t=   277632.3
Qu      70757 E=   147281.5372918872 steps= 4347 RMS= 0.98624E-03 Markov E=    -400.1614811     t=   277655.8
Qu      70758 E=     -390.0741615450 steps=  926 RMS= 0.76047E-03 Markov E=    -400.1614811     t=   277659.8
Qu      70759 E=     2110.2997716422 steps=  683 RMS= 0.94415E-03 Markov E=    -400.1614811     t=   277662.6
Qu      70760 E=     -396.3394987938 steps=  838 RMS= 0.74383E-03 Markov E=    -400.1614811     t=   277666.2
Qu      70761 E=     -383.4704648212 steps=  742 RMS= 0.80916E-03 Markov E=    -400.1614811     t=   277669.3
Qu      70762 E=     2096.9045452823 steps=  742 RMS= 0.86903E-03 Markov E=    -400.1614811     t=   277672.3
Qu      70763 E=     -399.4096601803 steps=  444 RMS= 0.94460E-03 Markov E=    -400.1614811     t=   277673.7
Qu      70764 E=     -400.1614413882 steps=  460 RMS= 0.94943E-03 Markov E=    -400.1614811     t=   277675.2
Qu      70765 E=     -400.5887540512 steps=  988 RMS= 0.53374E-03 Markov E=    -400.1614414     t=   277679.4
Qu      70766 E=     -392.3217251435 steps=  730 RMS= 0.92380E-03 Markov E=    -400.5887541     t=   277682.3
Qu      70767 E=     -400.5030380292 steps=  471 RMS= 0.95289E-03 Markov E=    -400.5887541     t=   277683.9
Qu      70768 E=     -400.3858695465 steps=  719 RMS= 0.74597E-03 Markov E=    -400.5030380     t=   277686.8
Qu      70769 E=     -382.7486792029 steps=  774 RMS= 0.87818E-03 Markov E=    -400.3858695     t=   277690.0
Qu      70770 E=     -400.5030401051 steps=  604 RMS= 0.99224E-03 Markov E=    -400.3858695     t=   277692.3
Qu      70771 E=     -394.2835449500 steps=  454 RMS= 0.60965E-03 Markov E=    -400.5030401     t=   277693.8
Qu      70772 E=     -393.0112700245 steps=  617 RMS= 0.96633E-03 Markov E=    -400.5030401     t=   277696.1
Qu      70773 E=     -400.5029687062 steps=  459 RMS= 0.98855E-03 Markov E=    -400.5030401     t=   277697.6
Qu      70774 E=     -380.4294283045 steps=  870 RMS= 0.91791E-03 Markov E=    -400.5029687     t=   277701.4
Qu      70775 E=     -382.5084996152 steps=  856 RMS= 0.85750E-03 Markov E=    -400.5029687     t=   277705.0
Qu      70776 E=     -388.5740372659 steps=  905 RMS= 0.70652E-03 Markov E=    -400.5029687     t=   277708.7
WARNING - Quench   70777  did not converge
Qu      70777 E=  1015579.9592689120 steps=10000 RMS=  1.6195     Markov E=    -400.5029687     t=   277762.3
Qu      70778 E=     -381.5004739524 steps=  533 RMS= 0.94770E-03 Markov E=    -400.5029687     t=   277764.1
Qu      70779 E=     -399.7120637653 steps= 1033 RMS= 0.90595E-03 Markov E=    -400.5029687     t=   277768.8
Qu      70780 E=     -387.4113516622 steps=  517 RMS= 0.94493E-03 Markov E=    -399.7120638     t=   277770.6
Qu      70781 E=     -395.5841890780 steps=  504 RMS= 0.97768E-03 Markov E=    -399.7120638     t=   277772.3
Qu      70782 E=     -394.1179264808 steps=  731 RMS= 0.68594E-03 Markov E=    -395.5841891     t=   277775.3
Qu      70783 E=     -388.7269892107 steps=  689 RMS= 0.73486E-03 Markov E=    -395.5841891     t=   277778.0
Qu      70784 E=     -397.4530289592 steps=  475 RMS= 0.95514E-03 Markov E=    -395.5841891     t=   277779.6
Qu      70785 E=     -393.7940030948 steps=  773 RMS= 0.90228E-03 Markov E=    -397.4530290     t=   277782.8
Qu      70786 E=     -397.4531288925 steps=  648 RMS= 0.76310E-03 Markov E=    -397.4530290     t=   277785.4
Qu      70787 E=     -397.4531203245 steps=  620 RMS= 0.91052E-03 Markov E=    -397.4531289     t=   277787.8
Qu      70788 E=     -398.8165308345 steps=  904 RMS= 0.82595E-03 Markov E=    -397.4531203     t=   277791.7
Qu      70789 E=     -380.7558797933 steps=  633 RMS= 0.44982E-03 Markov E=    -398.8165308     t=   277794.0
Qu      70790 E=     -383.3378730201 steps=  808 RMS= 0.82911E-03 Markov E=    -398.8165308     t=   277797.4
Qu      70791 E=     2797.2340767061 steps=  803 RMS= 0.99781E-03 Markov E=    -398.8165308     t=   277800.8
Qu      70792 E=     -391.9997306822 steps=  595 RMS= 0.89151E-03 Markov E=    -398.8165308     t=   277803.0
Qu      70793 E=     -395.6308350632 steps=  806 RMS= 0.97742E-03 Markov E=    -398.8165308     t=   277806.4
Qu      70794 E=     -380.8663890161 steps=  512 RMS= 0.67420E-03 Markov E=    -398.8165308     t=   277808.0
Qu      70795 E=     -378.0275176362 steps=  674 RMS= 0.99919E-03 Markov E=    -398.8165308     t=   277810.7
Qu      70796 E=     -397.4528675605 steps=  800 RMS= 0.99470E-03 Markov E=    -398.8165308     t=   277814.0
Qu      70797 E=     -392.3371945459 steps=  651 RMS= 0.93368E-03 Markov E=    -398.8165308     t=   277816.5
Qu      70798 E=     -397.4531130455 steps=  634 RMS= 0.97020E-03 Markov E=    -398.8165308     t=   277819.0
Qu      70799 E=     -387.1738166847 steps=  891 RMS= 0.88834E-03 Markov E=    -398.8165308     t=   277822.8
Qu      70800 E=     -397.4530483048 steps=  510 RMS= 0.90644E-03 Markov E=    -398.8165308     t=   277824.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      70801 E=     -383.4615654750 steps=  945 RMS= 0.77525E-03 Markov E=    -398.8165308     t=   277828.8
Qu      70802 E=     -377.6382642862 steps=  799 RMS= 0.81974E-03 Markov E=    -398.8165308     t=   277832.1
Qu      70803 E=     -391.0444675275 steps=  933 RMS= 0.80805E-03 Markov E=    -398.8165308     t=   277836.3
WARNING - Quench   70804  did not converge
Qu      70804 E=   606410.7918413924 steps=10000 RMS=  1.9192     Markov E=    -398.8165308     t=   277892.7
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70805  did not converge
Qu      70805 E=     -390.6256879837 steps=  991 RMS= 0.15794E-01 Markov E=    -398.8165308     t=   277896.9
Qu      70806 E=     -394.8012220322 steps=  643 RMS= 0.81402E-03 Markov E=    -398.8165308     t=   277899.4
Qu      70807 E=     -390.1196368310 steps=  725 RMS= 0.70970E-03 Markov E=    -398.8165308     t=   277902.4
Qu      70808 E=     -397.4530985710 steps=  510 RMS= 0.99417E-03 Markov E=    -398.8165308     t=   277904.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70809  did not converge
Qu      70809 E=   147222.5780907573 steps= 6334 RMS= 0.18389E-02 Markov E=    -398.8165308     t=   277938.4
Qu      70810 E=     -388.7087469414 steps=  769 RMS= 0.82834E-03 Markov E=    -398.8165308     t=   277941.5
Qu      70811 E=     -397.4531581128 steps= 1075 RMS= 0.93982E-03 Markov E=    -398.8165308     t=   277946.5
Qu      70812 E=     -385.6269420362 steps=  687 RMS= 0.84896E-03 Markov E=    -397.4531581     t=   277949.3
Qu      70813 E=     -384.8010715123 steps=  924 RMS= 0.81596E-03 Markov E=    -397.4531581     t=   277953.3
Qu      70814 E=     -391.8720247711 steps=  687 RMS= 0.88512E-03 Markov E=    -397.4531581     t=   277956.1
Qu      70815 E=     -397.4531333120 steps=  655 RMS= 0.77382E-03 Markov E=    -397.4531581     t=   277958.7
Qu      70816 E=     -371.7686727567 steps= 1244 RMS= 0.93995E-03 Markov E=    -397.4531333     t=   277964.5
Qu      70817 E=     -390.0152766145 steps=  504 RMS= 0.94016E-03 Markov E=    -397.4531333     t=   277966.3
Qu      70818 E=     -390.0152742916 steps=  518 RMS= 0.92099E-03 Markov E=    -390.0152766     t=   277968.1
Qu      70819 E=     2068.6690204862 steps=  643 RMS= 0.97298E-03 Markov E=    -390.0152743     t=   277970.6
Qu      70820 E=     -393.8303174963 steps=  567 RMS= 0.97155E-03 Markov E=    -390.0152743     t=   277972.7
Qu      70821 E=     -393.8302717029 steps=  518 RMS= 0.91930E-03 Markov E=    -393.8303175     t=   277974.5
Qu      70822 E=     -374.1770403110 steps=  671 RMS= 0.85125E-03 Markov E=    -393.8302717     t=   277977.0
Qu      70823 E=     -393.8302839169 steps=  443 RMS= 0.86147E-03 Markov E=    -393.8302717     t=   277978.4
Qu      70824 E=     -385.2602890051 steps=  617 RMS= 0.88238E-03 Markov E=    -393.8302839     t=   277980.7
Qu      70825 E=     -392.2102184187 steps=  531 RMS= 0.96882E-03 Markov E=    -393.8302839     t=   277982.6
Qu      70826 E=     -395.7356693968 steps=  908 RMS= 0.67292E-03 Markov E=    -393.8302839     t=   277986.6
Qu      70827 E=     -391.6313406143 steps=  873 RMS= 0.81871E-03 Markov E=    -395.7356694     t=   277990.4
Qu      70828 E=     -395.7004871333 steps=  509 RMS= 0.72853E-03 Markov E=    -395.7356694     t=   277992.2
Qu      70829 E=     -395.9835700934 steps=  524 RMS= 0.83297E-03 Markov E=    -395.7004871     t=   277994.0
Qu      70830 E=     -383.5577312664 steps=  840 RMS= 0.98957E-03 Markov E=    -395.9835701     t=   277997.5
Qu      70831 E=     -388.7276289842 steps=  875 RMS= 0.92572E-03 Markov E=    -395.9835701     t=   278001.3
Qu      70832 E=     -393.7211594497 steps=  618 RMS= 0.90527E-03 Markov E=    -395.9835701     t=   278003.6
Qu      70833 E=     -400.0415579122 steps=  730 RMS= 0.49442E-03 Markov E=    -395.9835701     t=   278006.6
Qu      70834 E=     -397.8158815287 steps=  585 RMS= 0.98379E-03 Markov E=    -400.0415579     t=   278008.8
Qu      70835 E=     -391.2786710797 steps=  498 RMS= 0.95631E-03 Markov E=    -400.0415579     t=   278010.5
Qu      70836 E=     -400.1108816113 steps=  641 RMS= 0.81400E-03 Markov E=    -400.0415579     t=   278013.0
Qu      70837 E=     -401.8330347212 steps=  733 RMS= 0.77072E-03 Markov E=    -400.1108816     t=   278015.9
Qu      70838 E=     -396.5501559433 steps=  476 RMS= 0.88585E-03 Markov E=    -401.8330347     t=   278017.5
Qu      70839 E=     -401.8330877621 steps=  461 RMS= 0.68775E-03 Markov E=    -401.8330347     t=   278019.0
Qu      70840 E=     -395.6019470116 steps=  486 RMS= 0.85207E-03 Markov E=    -401.8330878     t=   278020.6
Qu      70841 E=     -394.3122470613 steps=  587 RMS= 0.79132E-03 Markov E=    -401.8330878     t=   278022.7
Qu      70842 E=     -401.8819699227 steps=  758 RMS= 0.64117E-03 Markov E=    -401.8330878     t=   278025.8
Qu      70843 E=     -394.6595315496 steps=  762 RMS= 0.86373E-03 Markov E=    -401.8819699     t=   278028.8
Qu      70844 E=     -401.8330946157 steps=  494 RMS= 0.97738E-03 Markov E=    -401.8819699     t=   278030.5
Qu      70845 E=     -398.3219350059 steps=  459 RMS= 0.95983E-03 Markov E=    -401.8330946     t=   278032.0
Qu      70846 E=     3288.7869682785 steps=  839 RMS= 0.63287E-03 Markov E=    -401.8330946     t=   278035.4
Qu      70847 E=     -401.8325965908 steps=  373 RMS= 0.81339E-03 Markov E=    -401.8330946     t=   278036.4
Qu      70848 E=     -398.6554080997 steps=  655 RMS= 0.87118E-03 Markov E=    -401.8325966     t=   278038.9
Qu      70849 E=     -401.8777838342 steps=  734 RMS= 0.65953E-03 Markov E=    -401.8325966     t=   278041.9
Qu      70850 E=     -396.5501208685 steps=  671 RMS= 0.99880E-03 Markov E=    -401.8777838     t=   278044.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      70851 E=     -399.1209061647 steps=  978 RMS= 0.92377E-03 Markov E=    -401.8777838     t=   278048.7
Qu      70852 E=     -401.7661204454 steps=  689 RMS= 0.81510E-03 Markov E=    -401.8777838     t=   278051.4
Qu      70853 E=     -401.8330616896 steps=  560 RMS= 0.96811E-03 Markov E=    -401.7661204     t=   278053.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70854  did not converge
Qu      70854 E=     -397.2828034554 steps=  997 RMS= 0.17293E-02 Markov E=    -401.8330617     t=   278057.8
Qu      70855 E=     -401.8331134015 steps=  632 RMS= 0.84157E-03 Markov E=    -401.8330617     t=   278060.2
Qu      70856 E=     -394.7198648718 steps=  708 RMS= 0.72808E-03 Markov E=    -401.8331134     t=   278062.9
Qu      70857 E=     -394.8975921251 steps=  654 RMS= 0.72599E-03 Markov E=    -401.8331134     t=   278065.4
Qu      70858 E=     -393.3363693560 steps=  499 RMS= 0.95845E-03 Markov E=    -401.8331134     t=   278067.0
Qu      70859 E=     -393.5470382761 steps=  804 RMS= 0.78342E-03 Markov E=    -401.8331134     t=   278070.3
Qu      70860 E=     -396.4530022941 steps=  658 RMS= 0.95741E-03 Markov E=    -401.8331134     t=   278072.8
Qu      70861 E=     -401.8329789836 steps=  391 RMS= 0.91981E-03 Markov E=    -401.8331134     t=   278074.0
Qu      70862 E=     -401.8331191274 steps=  514 RMS= 0.98421E-03 Markov E=    -401.8329790     t=   278075.7
Qu      70863 E=     -395.4081143255 steps= 1068 RMS= 0.58949E-03 Markov E=    -401.8331191     t=   278080.5
Qu      70864 E=     -395.6268515657 steps=  613 RMS= 0.80929E-03 Markov E=    -401.8331191     t=   278082.8
Qu      70865 E=     -401.8330367792 steps=  673 RMS= 0.82945E-03 Markov E=    -401.8331191     t=   278085.4
Qu      70866 E=     -401.8330841804 steps=  546 RMS= 0.92104E-03 Markov E=    -401.8330368     t=   278087.3
Qu      70867 E=     -393.2125146521 steps=  585 RMS= 0.82558E-03 Markov E=    -401.8330842     t=   278089.4
Qu      70868 E=     -385.7664946857 steps=  737 RMS= 0.83613E-03 Markov E=    -401.8330842     t=   278092.3
Qu      70869 E=     -401.8330964780 steps=  458 RMS= 0.75365E-03 Markov E=    -401.8330842     t=   278093.7
Qu      70870 E=     -391.9611589206 steps=  725 RMS= 0.90393E-03 Markov E=    -401.8330965     t=   278096.6
Qu      70871 E=     -401.8330659317 steps=  729 RMS= 0.92459E-03 Markov E=    -401.8330965     t=   278099.5
Qu      70872 E=     -391.1457316997 steps=  940 RMS= 0.64514E-03 Markov E=    -401.8330659     t=   278103.5
Qu      70873 E=     -401.8330877044 steps=  623 RMS= 0.52691E-03 Markov E=    -401.8330659     t=   278105.8
Qu      70874 E=     -394.8935607830 steps=  678 RMS= 0.95250E-03 Markov E=    -401.8330877     t=   278108.5
Qu      70875 E=     -402.6921212063 steps=  955 RMS= 0.91214E-03 Markov E=    -401.8330877     t=   278112.4
Qu      70876 E=     -402.2174861632 steps=  495 RMS= 0.94939E-03 Markov E=    -402.6921212     t=   278114.1
Qu      70877 E=     -385.3536776703 steps= 1192 RMS= 0.85057E-03 Markov E=    -402.6921212     t=   278119.5
Qu      70878 E=     -374.8724311837 steps=  836 RMS= 0.67498E-03 Markov E=    -402.6921212     t=   278122.8
Qu      70879 E=     -375.2509648333 steps=  834 RMS= 0.97156E-03 Markov E=    -402.6921212     t=   278126.3
Qu      70880 E=     -401.8338295212 steps=  661 RMS= 0.68868E-03 Markov E=    -402.6921212     t=   278128.8
Qu      70881 E=     -381.6335135258 steps=  639 RMS= 0.98148E-03 Markov E=    -401.8338295     t=   278131.3
Qu      70882 E=     -401.7661511246 steps=  671 RMS= 0.74077E-03 Markov E=    -401.8338295     t=   278133.9
Qu      70883 E=     -401.8330419473 steps=  435 RMS= 0.90029E-03 Markov E=    -401.7661511     t=   278135.2
Qu      70884 E=     -401.5717040799 steps=  580 RMS= 0.80831E-03 Markov E=    -401.8330419     t=   278137.3
Qu      70885 E=     -396.6991682651 steps=  488 RMS= 0.96290E-03 Markov E=    -401.5717041     t=   278139.0
Qu      70886 E=     -390.0749443451 steps=  944 RMS= 0.90958E-03 Markov E=    -401.5717041     t=   278143.0
Qu      70887 E=     -385.4410330543 steps=  542 RMS= 0.86683E-03 Markov E=    -401.5717041     t=   278144.9
Qu      70888 E=     -372.7836706670 steps=  709 RMS= 0.94936E-03 Markov E=    -401.5717041     t=   278147.5
Qu      70889 E=     -392.9567181479 steps=  522 RMS= 0.88870E-03 Markov E=    -401.5717041     t=   278149.3
Qu      70890 E=     -390.7271933408 steps=  685 RMS= 0.97995E-03 Markov E=    -392.9567181     t=   278151.9
Qu      70891 E=     -384.6264244369 steps=  812 RMS= 0.67519E-03 Markov E=    -392.9567181     t=   278155.2
Qu      70892 E=     -395.1152002924 steps=  930 RMS= 0.98875E-03 Markov E=    -392.9567181     t=   278159.2
Qu      70893 E=     -395.1153014811 steps=  537 RMS= 0.95198E-03 Markov E=    -395.1152003     t=   278161.0
Qu      70894 E=     -394.1537936109 steps=  827 RMS= 0.97936E-03 Markov E=    -395.1153015     t=   278164.4
Qu      70895 E=     -395.3479530361 steps=  739 RMS= 0.83366E-03 Markov E=    -394.1537936     t=   278167.2
Qu      70896 E=     -386.2605873178 steps=  700 RMS= 0.79864E-03 Markov E=    -395.3479530     t=   278170.0
WARNING - Quench   70897  did not converge
Qu      70897 E=  1506790.4466767740 steps=10000 RMS=  3.6832     Markov E=    -395.3479530     t=   278223.1
Qu      70898 E=     -394.5315594011 steps=  433 RMS= 0.97978E-03 Markov E=    -395.3479530     t=   278224.5
Qu      70899 E=     2097.5806502326 steps=  571 RMS= 0.97511E-03 Markov E=    -395.3479530     t=   278226.6
Qu      70900 E=     -377.1606642222 steps=  774 RMS= 0.65517E-03 Markov E=    -395.3479530     t=   278229.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      70901 E=     -401.5716877415 steps=  373 RMS= 0.83724E-03 Markov E=    -395.3479530     t=   278231.0
Qu      70902 E=     -392.3227719118 steps=  723 RMS= 0.94900E-03 Markov E=    -401.5716877     t=   278233.9
Qu      70903 E=     -401.5716825124 steps=  437 RMS= 0.95559E-03 Markov E=    -401.5716877     t=   278235.3
Qu      70904 E=     -396.6428593731 steps=  488 RMS= 0.92890E-03 Markov E=    -401.5716825     t=   278236.9
Qu      70905 E=     -401.5716889487 steps=  378 RMS= 0.89377E-03 Markov E=    -401.5716825     t=   278238.0
Qu      70906 E=     -399.4487332888 steps= 1505 RMS= 0.98619E-03 Markov E=    -401.5716889     t=   278244.9
Qu      70907 E=     -395.3493448129 steps=  676 RMS= 0.97361E-03 Markov E=    -401.5716889     t=   278247.5
Qu      70908 E=     -397.6785314271 steps=  892 RMS= 0.89945E-03 Markov E=    -401.5716889     t=   278251.4
Qu      70909 E=     -393.4024667599 steps=  879 RMS= 0.88369E-03 Markov E=    -401.5716889     t=   278255.2
Qu      70910 E=     -392.8836916741 steps=  850 RMS= 0.74619E-03 Markov E=    -401.5716889     t=   278258.9
Qu      70911 E=     -394.8935934471 steps=  614 RMS= 0.75010E-03 Markov E=    -401.5716889     t=   278261.2
Qu      70912 E=     -394.5315875635 steps=  454 RMS= 0.95399E-03 Markov E=    -401.5716889     t=   278262.6
Qu      70913 E=     -391.3887787644 steps=  660 RMS= 0.93147E-03 Markov E=    -401.5716889     t=   278265.3
Qu      70914 E=     -397.9053197272 steps=  415 RMS= 0.70784E-03 Markov E=    -401.5716889     t=   278266.5
Qu      70915 E=     -394.6530868949 steps=  592 RMS= 0.76439E-03 Markov E=    -401.5716889     t=   278268.8
Qu      70916 E=     -377.5983583137 steps=  700 RMS= 0.94104E-03 Markov E=    -401.5716889     t=   278271.6
Qu      70917 E=     -396.7037583528 steps=  704 RMS= 0.69893E-03 Markov E=    -401.5716889     t=   278274.5
Qu      70918 E=     3278.9318757062 steps=  924 RMS= 0.96091E-03 Markov E=    -401.5716889     t=   278278.6
Qu      70919 E=     -401.5716954761 steps=  419 RMS= 0.94479E-03 Markov E=    -401.5716889     t=   278279.9
Qu      70920 E=     -396.7328689816 steps=  466 RMS= 0.95067E-03 Markov E=    -401.5716955     t=   278281.4
Qu      70921 E=     -393.3899468912 steps= 1192 RMS= 0.76689E-03 Markov E=    -401.5716955     t=   278287.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70922  did not converge
Qu      70922 E=   148650.8687068063 steps= 4620 RMS= 0.27238E-02 Markov E=    -401.5716955     t=   278312.1
Qu      70923 E=     -397.6679068089 steps=  446 RMS= 0.91629E-03 Markov E=    -401.5716955     t=   278313.6
Qu      70924 E=     -401.5733091065 steps=  748 RMS= 0.93088E-03 Markov E=    -401.5716955     t=   278316.7
Qu      70925 E=     -401.5716893728 steps=  754 RMS= 0.99455E-03 Markov E=    -401.5733091     t=   278319.8
Qu      70926 E=     6347.7092597754 steps=  813 RMS= 0.72395E-03 Markov E=    -401.5716894     t=   278323.2
Qu      70927 E=     -401.5716944887 steps=  513 RMS= 0.86146E-03 Markov E=    -401.5716894     t=   278325.0
Qu      70928 E=     -384.8753731033 steps=  773 RMS= 0.71188E-03 Markov E=    -401.5716945     t=   278328.2
Qu      70929 E=     -398.3218458173 steps=  484 RMS= 0.86312E-03 Markov E=    -401.5716945     t=   278329.8
Qu      70930 E=     -386.8805156920 steps=  462 RMS= 0.93682E-03 Markov E=    -401.5716945     t=   278331.4
Qu      70931 E=     -401.5944937974 steps=  657 RMS= 0.93472E-03 Markov E=    -401.5716945     t=   278334.0
Qu      70932 E=     -397.9053330783 steps=  444 RMS= 0.84517E-03 Markov E=    -401.5944938     t=   278335.4
Qu      70933 E=     -401.5738563090 steps=  578 RMS= 0.92277E-03 Markov E=    -401.5944938     t=   278337.6
Qu      70934 E=     -394.9907846919 steps=  670 RMS= 0.85819E-03 Markov E=    -401.5738563     t=   278340.2
Qu      70935 E=     -398.8812359804 steps=  783 RMS= 0.70085E-03 Markov E=    -401.5738563     t=   278343.5
Qu      70936 E=     -398.8812148340 steps=  466 RMS= 0.92448E-03 Markov E=    -398.8812360     t=   278345.1
Qu      70937 E=     -396.7965332816 steps=  389 RMS= 0.74380E-03 Markov E=    -398.8812148     t=   278346.2
Qu      70938 E=     -398.8762857466 steps=  514 RMS= 0.77041E-03 Markov E=    -398.8812148     t=   278348.1
Qu      70939 E=     -383.6392823844 steps=  906 RMS= 0.77970E-03 Markov E=    -398.8762857     t=   278352.1
Qu      70940 E=     -380.9722119552 steps=  926 RMS= 0.95697E-03 Markov E=    -398.8762857     t=   278356.2
Qu      70941 E=     -387.9414323433 steps=  648 RMS= 0.89765E-03 Markov E=    -398.8762857     t=   278358.6
Qu      70942 E=     -379.2984490216 steps=  957 RMS= 0.99495E-03 Markov E=    -398.8762857     t=   278362.5
Qu      70943 E=     -385.7318497206 steps=  807 RMS= 0.97181E-03 Markov E=    -398.8762857     t=   278365.9
Qu      70944 E=     -398.8812260638 steps=  397 RMS= 0.89988E-03 Markov E=    -398.8762857     t=   278367.1
Qu      70945 E=     -387.8116873752 steps=  746 RMS= 0.55239E-03 Markov E=    -398.8812261     t=   278370.2
Qu      70946 E=     -394.4384511712 steps=  525 RMS= 0.85395E-03 Markov E=    -398.8812261     t=   278372.0
Qu      70947 E=     -395.2703760439 steps=  606 RMS= 0.91361E-03 Markov E=    -398.8812261     t=   278374.2
Qu      70948 E=     -379.6940501486 steps= 1346 RMS= 0.77411E-03 Markov E=    -398.8812261     t=   278380.6
Qu      70949 E=     -398.8241614613 steps=  788 RMS= 0.95841E-03 Markov E=    -398.8812261     t=   278383.9
Qu      70950 E=     -385.4306191615 steps= 1071 RMS= 0.62499E-03 Markov E=    -398.8241615     t=   278388.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      70951 E=     -388.1439939009 steps=  721 RMS= 0.94637E-03 Markov E=    -398.8241615     t=   278391.8
WARNING - Quench   70952  did not converge
Qu      70952 E=   603796.4680947728 steps=10000 RMS= 0.97836E-01 Markov E=    -398.8241615     t=   278448.1
Qu      70953 E=     -393.0528029356 steps=  467 RMS= 0.93502E-03 Markov E=    -398.8241615     t=   278449.6
Qu      70954 E=     -395.9968859671 steps=  397 RMS= 0.99255E-03 Markov E=    -398.8241615     t=   278450.8
Qu      70955 E=   146748.3763336423 steps= 5082 RMS= 0.83169E-03 Markov E=    -398.8241615     t=   278478.9
Qu      70956 E=     -394.6808246980 steps=  460 RMS= 0.95373E-03 Markov E=    -398.8241615     t=   278480.4
Qu      70957 E=     -384.1772473262 steps=  648 RMS= 0.85545E-03 Markov E=    -398.8241615     t=   278483.0
Qu      70958 E=     -383.5756923253 steps=  761 RMS= 0.97871E-03 Markov E=    -398.8241615     t=   278486.0
Qu      70959 E=     -394.3097779082 steps=  597 RMS= 0.98628E-03 Markov E=    -398.8241615     t=   278488.2
Qu      70960 E=     -386.6299991508 steps=  782 RMS= 0.78707E-03 Markov E=    -398.8241615     t=   278491.4
Qu      70961 E=     -400.3273812437 steps=  599 RMS= 0.78969E-03 Markov E=    -398.8241615     t=   278493.7
Qu      70962 E=     -368.2290566321 steps=  893 RMS= 0.50946E-03 Markov E=    -400.3273812     t=   278497.5
Qu      70963 E=     -394.8441791221 steps=  834 RMS= 0.78778E-03 Markov E=    -400.3273812     t=   278501.1
Qu      70964 E=     -391.1823624306 steps=  582 RMS= 0.91470E-03 Markov E=    -400.3273812     t=   278503.2
Qu      70965 E=     -400.3273753462 steps=  621 RMS= 0.99831E-03 Markov E=    -400.3273812     t=   278505.6
Qu      70966 E=     -391.3700343990 steps=  980 RMS= 0.92836E-03 Markov E=    -400.3273753     t=   278509.7
Qu      70967 E=     2078.8350333814 steps=  617 RMS= 0.67275E-03 Markov E=    -400.3273753     t=   278512.0
Qu      70968 E=     -400.3273290735 steps=  358 RMS= 0.88183E-03 Markov E=    -400.3273753     t=   278513.0
Qu      70969 E=     -386.1259042651 steps=  762 RMS= 0.98589E-03 Markov E=    -400.3273291     t=   278516.2
Qu      70970 E=     -390.9600415312 steps=  838 RMS= 0.98029E-03 Markov E=    -400.3273291     t=   278519.7
Qu      70971 E=     -382.0193546832 steps=  549 RMS= 0.89660E-03 Markov E=    -400.3273291     t=   278521.7
Qu      70972 E=     -395.2376329306 steps=  609 RMS= 0.73519E-03 Markov E=    -400.3273291     t=   278523.9
Qu      70973 E=     -389.9735459791 steps=  510 RMS= 0.73755E-03 Markov E=    -400.3273291     t=   278525.7
Qu      70974 E=     -386.2918326572 steps=  731 RMS= 0.76273E-03 Markov E=    -400.3273291     t=   278528.5
Qu      70975 E=     -400.3273623147 steps=  405 RMS= 0.90428E-03 Markov E=    -400.3273291     t=   278529.7
Qu      70976 E=     -394.4778562886 steps=  596 RMS= 0.74392E-03 Markov E=    -400.3273623     t=   278532.0
Qu      70977 E=     -376.3307121659 steps=  816 RMS= 0.99223E-03 Markov E=    -400.3273623     t=   278535.3
Qu      70978 E=     -400.3273643088 steps=  534 RMS= 0.76779E-03 Markov E=    -400.3273623     t=   278537.2
Qu      70979 E=     -400.2696883266 steps=  717 RMS= 0.94952E-03 Markov E=    -400.3273643     t=   278540.2
Qu      70980 E=     -401.0249143796 steps=  622 RMS= 0.95489E-03 Markov E=    -400.2696883     t=   278542.6
Qu      70981 E=     -401.0249023212 steps=  435 RMS= 0.98648E-03 Markov E=    -401.0249144     t=   278544.0
Qu      70982 E=     -385.1506650565 steps=  540 RMS= 0.69988E-03 Markov E=    -401.0249023     t=   278545.9
Qu      70983 E=     -380.0037506925 steps=  864 RMS= 0.81038E-03 Markov E=    -401.0249023     t=   278549.6
Qu      70984 E=     -385.4168704054 steps=  813 RMS= 0.99430E-03 Markov E=    -401.0249023     t=   278553.1
Qu      70985 E=     -397.4547935598 steps=  456 RMS= 0.94947E-03 Markov E=    -401.0249023     t=   278554.6
Qu      70986 E=     -389.1555467102 steps=  791 RMS= 0.84680E-03 Markov E=    -401.0249023     t=   278557.9
Qu      70987 E=     -401.0249087848 steps=  454 RMS= 0.91133E-03 Markov E=    -401.0249023     t=   278559.4
Qu      70988 E=     3280.7688399964 steps=  745 RMS= 0.78980E-03 Markov E=    -401.0249088     t=   278562.5
Qu      70989 E=     -395.7585377387 steps=  734 RMS= 0.89448E-03 Markov E=    -401.0249088     t=   278565.5
Qu      70990 E=     -397.3810240816 steps=  434 RMS= 0.93952E-03 Markov E=    -401.0249088     t=   278566.9
Qu      70991 E=     -381.0472653614 steps=  835 RMS= 0.78323E-03 Markov E=    -401.0249088     t=   278570.5
Qu      70992 E=     -396.1158983438 steps=  511 RMS= 0.99992E-03 Markov E=    -401.0249088     t=   278572.3
Qu      70993 E=     -400.4583315600 steps=  419 RMS= 0.71343E-03 Markov E=    -401.0249088     t=   278573.7
Qu      70994 E=     -391.9466807944 steps=  674 RMS= 0.76942E-03 Markov E=    -400.4583316     t=   278576.3
Qu      70995 E=     -391.9464618480 steps=  643 RMS= 0.87346E-03 Markov E=    -400.4583316     t=   278578.8
Qu      70996 E=     -400.4583363532 steps=  408 RMS= 0.98553E-03 Markov E=    -400.4583316     t=   278580.0
Qu      70997 E=     3268.8784674888 steps=  818 RMS= 0.86627E-03 Markov E=    -400.4583364     t=   278583.5
Qu      70998 E=     -392.4425810723 steps=  912 RMS= 0.98378E-03 Markov E=    -400.4583364     t=   278587.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   70999  did not converge
Qu      70999 E=     -381.3614438015 steps=  989 RMS= 0.80279E-01 Markov E=    -400.4583364     t=   278592.1
Qu      71000 E=     -400.4583575802 steps=  509 RMS= 0.73188E-03 Markov E=    -400.4583364     t=   278593.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      71001 E=     -396.9736313832 steps=  990 RMS= 0.76939E-03 Markov E=    -400.4583576     t=   278598.3
Qu      71002 E=     -386.5519986395 steps=  734 RMS= 0.96387E-03 Markov E=    -400.4583576     t=   278601.2
Qu      71003 E=     -392.0478560287 steps= 1019 RMS= 0.92220E-03 Markov E=    -400.4583576     t=   278605.7
Qu      71004 E=     -390.9541153907 steps=  741 RMS= 0.86603E-03 Markov E=    -400.4583576     t=   278608.7
Qu      71005 E=     -385.5291765168 steps=  798 RMS= 0.94711E-03 Markov E=    -400.4583576     t=   278612.1
Qu      71006 E=     -393.9357213186 steps=  766 RMS= 0.83712E-03 Markov E=    -400.4583576     t=   278615.3
Qu      71007 E=     -391.9469900876 steps=  654 RMS= 0.99904E-03 Markov E=    -400.4583576     t=   278617.8
Qu      71008 E=     -400.4582776312 steps=  353 RMS= 0.89465E-03 Markov E=    -400.4583576     t=   278618.8
Qu      71009 E=     -395.3880418182 steps=  380 RMS= 0.98761E-03 Markov E=    -400.4582776     t=   278619.9
Qu      71010 E=     -401.0251164864 steps=  676 RMS= 0.78904E-03 Markov E=    -400.4582776     t=   278622.5
Qu      71011 E=     -387.4380781729 steps=  831 RMS= 0.75487E-03 Markov E=    -401.0251165     t=   278626.1
Qu      71012 E=     -398.2390648340 steps=  589 RMS= 0.81297E-03 Markov E=    -401.0251165     t=   278628.4
Qu      71013 E=     -389.1744842434 steps=  929 RMS= 0.89905E-03 Markov E=    -401.0251165     t=   278632.4
Qu      71014 E=     -393.5036504816 steps=  717 RMS= 0.94337E-03 Markov E=    -401.0251165     t=   278635.3
Qu      71015 E=     -400.4583571046 steps=  519 RMS= 0.61173E-03 Markov E=    -401.0251165     t=   278637.2
Qu      71016 E=     -382.5092418252 steps=  793 RMS= 0.92527E-03 Markov E=    -400.4583571     t=   278640.5
Qu      71017 E=     -390.9541167108 steps=  785 RMS= 0.63654E-03 Markov E=    -400.4583571     t=   278643.8
Qu      71018 E=     -401.0249021187 steps=  502 RMS= 0.93843E-03 Markov E=    -400.4583571     t=   278645.5
Qu      71019 E=     -398.3668017658 steps=  665 RMS= 0.98255E-03 Markov E=    -401.0249021     t=   278648.1
Qu      71020 E=     -392.7593926097 steps=  485 RMS= 0.91351E-03 Markov E=    -401.0249021     t=   278649.8
Qu      71021 E=     -395.8577531527 steps=  475 RMS= 0.97273E-03 Markov E=    -401.0249021     t=   278651.4
Qu      71022 E=     -394.5389554000 steps=  592 RMS= 0.98930E-03 Markov E=    -401.0249021     t=   278653.6
Qu      71023 E=     -396.6732705782 steps=  775 RMS= 0.99788E-03 Markov E=    -401.0249021     t=   278656.8
Qu      71024 E=     -398.8903812764 steps=  735 RMS= 0.94063E-03 Markov E=    -401.0249021     t=   278659.8
Qu      71025 E=     -381.0011140799 steps=  624 RMS= 0.91679E-03 Markov E=    -398.8903813     t=   278662.2
Qu      71026 E=     -383.9309827230 steps=  582 RMS= 0.96491E-03 Markov E=    -398.8903813     t=   278664.4
Qu      71027 E=     -394.9764273328 steps=  918 RMS= 0.84400E-03 Markov E=    -398.8903813     t=   278668.3
Qu      71028 E=     -385.2088650643 steps=  941 RMS= 0.89777E-03 Markov E=    -398.8903813     t=   278672.4
Qu      71029 E=     -392.5945422012 steps=  466 RMS= 0.97826E-03 Markov E=    -398.8903813     t=   278673.9
Qu      71030 E=     -394.1270998619 steps=  840 RMS= 0.99820E-03 Markov E=    -398.8903813     t=   278677.4
Qu      71031 E=     -398.7754539527 steps=  645 RMS= 0.91035E-03 Markov E=    -398.8903813     t=   278680.0
Qu      71032 E=     -396.1429132655 steps=  571 RMS= 0.97897E-03 Markov E=    -398.7754540     t=   278682.1
Qu      71033 E=     -385.8991375237 steps=  742 RMS= 0.72812E-03 Markov E=    -398.7754540     t=   278685.2
Qu      71034 E=     -386.4817449883 steps=  731 RMS= 0.61798E-03 Markov E=    -398.7754540     t=   278688.2
Qu      71035 E=     -400.3087622402 steps=  763 RMS= 0.95495E-03 Markov E=    -398.7754540     t=   278691.3
Qu      71036 E=     -393.4171675315 steps=  719 RMS= 0.90507E-03 Markov E=    -400.3087622     t=   278694.2
Qu      71037 E=     -395.9647859407 steps=  516 RMS= 0.87162E-03 Markov E=    -400.3087622     t=   278696.0
Qu      71038 E=     -386.4618123341 steps= 1163 RMS= 0.68917E-03 Markov E=    -400.3087622     t=   278701.4
Qu      71039 E=     2070.2781328639 steps=  596 RMS= 0.89066E-03 Markov E=    -400.3087622     t=   278703.6
Qu      71040 E=     -397.1917728272 steps=  438 RMS= 0.88440E-03 Markov E=    -400.3087622     t=   278705.0
Qu      71041 E=     -394.4778058774 steps=  484 RMS= 0.93341E-03 Markov E=    -400.3087622     t=   278706.6
Qu      71042 E=     -394.4778327800 steps=  515 RMS= 0.75440E-03 Markov E=    -400.3087622     t=   278708.4
Qu      71043 E=     -400.3278523110 steps=  774 RMS= 0.67200E-03 Markov E=    -400.3087622     t=   278711.6
Qu      71044 E=     -397.1918052916 steps=  813 RMS= 0.70642E-03 Markov E=    -400.3278523     t=   278715.1
Qu      71045 E=     -393.7111374301 steps=  462 RMS= 0.95596E-03 Markov E=    -400.3278523     t=   278716.6
Qu      71046 E=     -382.5789485541 steps=  660 RMS= 0.91048E-03 Markov E=    -400.3278523     t=   278719.2
Qu      71047 E=     -390.7564562820 steps=  678 RMS= 0.95751E-03 Markov E=    -400.3278523     t=   278721.8
Qu      71048 E=     -400.3272480817 steps=  711 RMS= 0.96066E-03 Markov E=    -400.3278523     t=   278724.7
Qu      71049 E=     -391.1703277309 steps=  511 RMS= 0.91120E-03 Markov E=    -400.3272481     t=   278726.4
Qu      71050 E=     -400.3272854745 steps=  412 RMS= 0.99054E-03 Markov E=    -400.3272481     t=   278727.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      71051 E=     2120.2593871470 steps=  767 RMS= 0.82630E-03 Markov E=    -400.3272855     t=   278730.9
Qu      71052 E=     -397.1917724046 steps=  448 RMS= 0.88015E-03 Markov E=    -400.3272855     t=   278732.3
Qu      71053 E=     -400.2782761217 steps=  901 RMS= 0.87472E-03 Markov E=    -400.3272855     t=   278736.2
Qu      71054 E=     -384.1959973209 steps=  843 RMS= 0.75147E-03 Markov E=    -400.2782761     t=   278739.8
Qu      71055 E=     -388.8087536620 steps=  658 RMS= 0.86655E-03 Markov E=    -400.2782761     t=   278742.4
Qu      71056 E=     -381.4344541815 steps= 1082 RMS= 0.75442E-03 Markov E=    -400.2782761     t=   278747.4
Qu      71057 E=     -396.7100718997 steps=  824 RMS= 0.81329E-03 Markov E=    -400.2782761     t=   278750.9
Qu      71058 E=     -400.3273822788 steps=  567 RMS= 0.97397E-03 Markov E=    -400.2782761     t=   278753.0
Qu      71059 E=     -379.9440187542 steps= 1036 RMS= 0.75218E-03 Markov E=    -400.3273823     t=   278757.6
Qu      71060 E=     -392.6144059067 steps=  610 RMS= 0.88977E-03 Markov E=    -400.3273823     t=   278759.8
Qu      71061 E=     -394.4778531250 steps=  544 RMS= 0.88387E-03 Markov E=    -400.3273823     t=   278761.8
Qu      71062 E=     -400.3273826228 steps=  583 RMS= 0.96877E-03 Markov E=    -400.3273823     t=   278763.9
Qu      71063 E=     -400.3274235083 steps=  781 RMS= 0.92312E-03 Markov E=    -400.3273826     t=   278767.1
Qu      71064 E=     -394.4778374386 steps=  611 RMS= 0.88948E-03 Markov E=    -400.3274235     t=   278769.5
Qu      71065 E=     -400.3273825669 steps=  519 RMS= 0.99200E-03 Markov E=    -400.3274235     t=   278771.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71066  did not converge
Qu      71066 E=   606822.9223909177 steps=  339 RMS=  271.03     Markov E=    -400.3273826     t=   278772.8
ASN   7 in SEG  1 has failed the amide bond check with angle 3.507 IICD=    65
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu      71067 E=     -396.0440673621 steps=  841 RMS= 0.87920E-03 Markov E=    -400.3273826     t=   278776.4
Qu      71068 E=     -393.8613961061 steps=  621 RMS= 0.74264E-03 Markov E=    -400.3273826     t=   278778.8
Qu      71069 E=     -396.0050268427 steps=  653 RMS= 0.96910E-03 Markov E=    -400.3273826     t=   278781.3
Qu      71070 E=     -396.7342583392 steps=  645 RMS= 0.87392E-03 Markov E=    -400.3273826     t=   278783.8
Qu      71071 E=     -386.5289201751 steps=  766 RMS= 0.98667E-03 Markov E=    -400.3273826     t=   278786.9
Qu      71072 E=     -389.9829427182 steps=  631 RMS= 0.85377E-03 Markov E=    -400.3273826     t=   278789.3
Qu      71073 E=     -390.1730931397 steps=  632 RMS= 0.84382E-03 Markov E=    -400.3273826     t=   278791.8
Qu      71074 E=     -390.6783657079 steps=  631 RMS= 0.82218E-03 Markov E=    -400.3273826     t=   278794.2
Qu      71075 E=     -401.8263985475 steps=  783 RMS= 0.79865E-03 Markov E=    -400.3273826     t=   278797.4
Qu      71076 E=     -372.0932837704 steps=  876 RMS= 0.80203E-03 Markov E=    -401.8263985     t=   278801.2
Qu      71077 E=     -389.9828851681 steps=  755 RMS= 0.90679E-03 Markov E=    -401.8263985     t=   278804.4
Qu      71078 E=     -400.3273596374 steps=  726 RMS= 0.89408E-03 Markov E=    -401.8263985     t=   278807.3
Qu      71079 E=     -400.3273729408 steps=  620 RMS= 0.82375E-03 Markov E=    -401.8263985     t=   278809.7
Qu      71080 E=     -390.9991389839 steps=  671 RMS= 0.69504E-03 Markov E=    -401.8263985     t=   278812.4
Qu      71081 E=     -394.2312400973 steps=  829 RMS= 0.81526E-03 Markov E=    -401.8263985     t=   278816.0
Qu      71082 E=     -396.8573806030 steps=  524 RMS= 0.92461E-03 Markov E=    -401.8263985     t=   278817.9
Qu      71083 E=     -394.4072103724 steps=  910 RMS= 0.75183E-03 Markov E=    -401.8263985     t=   278821.7
Qu      71084 E=     -380.8021519651 steps=  656 RMS= 0.67389E-03 Markov E=    -401.8263985     t=   278824.3
Qu      71085 E=     -391.1328761972 steps=  723 RMS= 0.91369E-03 Markov E=    -401.8263985     t=   278827.3
Qu      71086 E=     -386.8853605717 steps=  519 RMS= 0.92180E-03 Markov E=    -401.8263985     t=   278829.1
Qu      71087 E=     -400.3273705320 steps=  752 RMS= 0.68784E-03 Markov E=    -401.8263985     t=   278832.3
Qu      71088 E=     -395.1227107903 steps=  659 RMS= 0.43950E-03 Markov E=    -401.8263985     t=   278834.9
Qu      71089 E=     -399.5612522036 steps=  532 RMS= 0.91505E-03 Markov E=    -401.8263985     t=   278836.8
Qu      71090 E=     -384.0881014980 steps=  832 RMS= 0.93977E-03 Markov E=    -401.8263985     t=   278840.2
Qu      71091 E=     -394.4777750648 steps=  605 RMS= 0.95929E-03 Markov E=    -401.8263985     t=   278842.5
Qu      71092 E=     -394.9276269255 steps=  862 RMS= 0.97977E-03 Markov E=    -401.8263985     t=   278846.2
Qu      71093 E=     -400.2172766769 steps=  795 RMS= 0.96741E-03 Markov E=    -401.8263985     t=   278849.6
Qu      71094 E=     -382.1763176844 steps=  815 RMS= 0.96375E-03 Markov E=    -400.2172767     t=   278853.0
Qu      71095 E=     -384.3005733341 steps=  688 RMS= 0.41707E-03 Markov E=    -400.2172767     t=   278855.8
Qu      71096 E=     -394.5430784761 steps=  870 RMS= 0.74006E-03 Markov E=    -400.2172767     t=   278859.5
Qu      71097 E=     3284.5975545742 steps=  680 RMS= 0.98964E-03 Markov E=    -400.2172767     t=   278862.2
Qu      71098 E=     -400.3272954385 steps=  327 RMS= 0.85450E-03 Markov E=    -400.2172767     t=   278863.1
Qu      71099 E=     -400.3273802708 steps=  683 RMS= 0.64918E-03 Markov E=    -400.3272954     t=   278865.9
Qu      71100 E=     -393.3770604514 steps=  829 RMS= 0.79672E-03 Markov E=    -400.3273803     t=   278869.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      71101 E=     -400.3273437107 steps=  433 RMS= 0.95625E-03 Markov E=    -400.3273803     t=   278870.7
Qu      71102 E=     -399.5612415861 steps=  727 RMS= 0.93965E-03 Markov E=    -400.3273437     t=   278873.7
Qu      71103 E=     2773.2037827688 steps=  557 RMS= 0.89140E-03 Markov E=    -399.5612416     t=   278875.8
Qu      71104 E=     -386.3731164666 steps=  821 RMS= 0.78867E-03 Markov E=    -399.5612416     t=   278879.3
Qu      71105 E=     -384.1232056350 steps= 1266 RMS= 0.78406E-03 Markov E=    -399.5612416     t=   278885.0
Qu      71106 E=     -393.6653976837 steps=  494 RMS= 0.97383E-03 Markov E=    -399.5612416     t=   278886.6
Qu      71107 E=     -396.0970139102 steps=  783 RMS= 0.96989E-03 Markov E=    -399.5612416     t=   278889.8
Qu      71108 E=     -400.7868274922 steps=  525 RMS= 0.97401E-03 Markov E=    -399.5612416     t=   278891.6
Qu      71109 E=     -400.8359809506 steps=  647 RMS= 0.76064E-03 Markov E=    -400.7868275     t=   278894.1
Qu      71110 E=     -391.6163961973 steps=  741 RMS= 0.64972E-03 Markov E=    -400.8359810     t=   278897.1
Qu      71111 E=     -391.6583803074 steps=  635 RMS= 0.75779E-03 Markov E=    -400.8359810     t=   278899.5
Qu      71112 E=     -400.7868338769 steps=  400 RMS= 0.85559E-03 Markov E=    -400.8359810     t=   278900.7
Qu      71113 E=     -400.7813140794 steps=  688 RMS= 0.97507E-03 Markov E=    -400.7868339     t=   278903.4
Qu      71114 E=     -400.7881962358 steps=  696 RMS= 0.92521E-03 Markov E=    -400.7813141     t=   278906.1
Qu      71115 E=     -400.7868241709 steps=  510 RMS= 0.80159E-03 Markov E=    -400.7881962     t=   278907.8
Qu      71116 E=     -400.7867178791 steps=  470 RMS= 0.95560E-03 Markov E=    -400.7868242     t=   278909.4
Qu      71117 E=     -400.7868278240 steps=  492 RMS= 0.89917E-03 Markov E=    -400.7867179     t=   278911.1
Qu      71118 E=     -391.7390552172 steps=  867 RMS= 0.91067E-03 Markov E=    -400.7868278     t=   278914.7
Qu      71119 E=     -400.7868082748 steps=  346 RMS= 0.96485E-03 Markov E=    -400.7868278     t=   278915.7
Qu      71120 E=     -400.7867647451 steps=  389 RMS= 0.91900E-03 Markov E=    -400.7868083     t=   278916.9
Qu      71121 E=     -400.7868231050 steps=  588 RMS= 0.87102E-03 Markov E=    -400.7867647     t=   278919.0
Qu      71122 E=     -392.5393238383 steps=  649 RMS= 0.91617E-03 Markov E=    -400.7868231     t=   278921.5
Qu      71123 E=     -400.7867973205 steps=  404 RMS= 0.78014E-03 Markov E=    -400.7868231     t=   278922.7
Qu      71124 E=     -385.6536661588 steps=  769 RMS= 0.64600E-03 Markov E=    -400.7867973     t=   278925.8
Qu      71125 E=     -397.2480393685 steps=  495 RMS= 0.66611E-03 Markov E=    -400.7867973     t=   278927.5
Qu      71126 E=     -400.0126404859 steps=  501 RMS= 0.81023E-03 Markov E=    -400.7867973     t=   278929.2
Qu      71127 E=     -382.5028776062 steps=  647 RMS= 0.91975E-03 Markov E=    -400.7867973     t=   278931.7
Qu      71128 E=     -400.7868143055 steps=  614 RMS= 0.90082E-03 Markov E=    -400.7867973     t=   278934.0
Qu      71129 E=     -400.7867769289 steps=  328 RMS= 0.97176E-03 Markov E=    -400.7868143     t=   278934.9
Qu      71130 E=     -400.7868237150 steps=  384 RMS= 0.97168E-03 Markov E=    -400.7867769     t=   278936.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71131  did not converge
Qu      71131 E=   605398.9282662630 steps= 8036 RMS= 0.66809E-02 Markov E=    -400.7868237     t=   278981.0
GLU   5 in SEG  1 has failed the amide bond check with angle53.427 IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu      71132 E=     -396.4047998159 steps=  374 RMS= 0.91844E-03 Markov E=    -400.7868237     t=   278982.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71133  did not converge
Qu      71133 E=     -362.8162043569 steps=  994 RMS= 0.40944E-01 Markov E=    -400.7868237     t=   278986.6
Qu      71134 E=     -383.4091991226 steps=  841 RMS= 0.74528E-03 Markov E=    -400.7868237     t=   278990.2
Qu      71135 E=     -381.9233710083 steps=  846 RMS= 0.83978E-03 Markov E=    -400.7868237     t=   278993.9
Qu      71136 E=     -400.7867054029 steps=  490 RMS= 0.81307E-03 Markov E=    -400.7868237     t=   278995.5
Qu      71137 E=     -393.1488751303 steps=  683 RMS= 0.66008E-03 Markov E=    -400.7867054     t=   278998.3
Qu      71138 E=     -398.4273414747 steps=  703 RMS= 0.96231E-03 Markov E=    -400.7867054     t=   279001.1
Qu      71139 E=     -400.7867759912 steps=  650 RMS= 0.98934E-03 Markov E=    -400.7867054     t=   279003.7
Qu      71140 E=     -398.2147862639 steps=  409 RMS= 0.99213E-03 Markov E=    -400.7867760     t=   279004.9
Qu      71141 E=     -391.1290378055 steps=  800 RMS= 0.63224E-03 Markov E=    -400.7867760     t=   279008.3
Qu      71142 E=     -400.8412333569 steps=  781 RMS= 0.77800E-03 Markov E=    -400.7867760     t=   279011.6
Qu      71143 E=     -400.8376378267 steps=  509 RMS= 0.98675E-03 Markov E=    -400.8412334     t=   279013.3
Qu      71144 E=     -400.6742775214 steps=  764 RMS= 0.81723E-03 Markov E=    -400.8376378     t=   279016.5
Qu      71145 E=     -400.6742846794 steps=  499 RMS= 0.97978E-03 Markov E=    -400.6742775     t=   279018.2
Qu      71146 E=     -392.7966883048 steps=  767 RMS= 0.96562E-03 Markov E=    -400.6742847     t=   279021.4
Qu      71147 E=     -400.6742830121 steps=  434 RMS= 0.88762E-03 Markov E=    -400.6742847     t=   279022.8
Qu      71148 E=     -382.0843156659 steps=  965 RMS= 0.88940E-03 Markov E=    -400.6742830     t=   279027.1
Qu      71149 E=     -400.6742676237 steps=  378 RMS= 0.99964E-03 Markov E=    -400.6742830     t=   279028.3
Qu      71150 E=     -398.4044502457 steps=  470 RMS= 0.99690E-03 Markov E=    -400.6742676     t=   279029.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      71151 E=     -393.2980938637 steps=  526 RMS= 0.88916E-03 Markov E=    -400.6742676     t=   279031.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71152  did not converge
Qu      71152 E=   550755.6087075244 steps= 6792 RMS= 0.59938E-02 Markov E=    -400.6742676     t=   279070.0
Qu      71153 E=     -400.6742847983 steps=  773 RMS= 0.69370E-03 Markov E=    -400.6742676     t=   279073.3
Qu      71154 E=     -391.0753359996 steps=  830 RMS= 0.94900E-03 Markov E=    -400.6742848     t=   279076.8
Qu      71155 E=     -394.5297970950 steps=  555 RMS= 0.91751E-03 Markov E=    -400.6742848     t=   279078.8
Qu      71156 E=     -400.6742557406 steps=  489 RMS= 0.99944E-03 Markov E=    -400.6742848     t=   279080.5
Qu      71157 E=     -401.8623552493 steps=  734 RMS= 0.82981E-03 Markov E=    -400.6742557     t=   279083.5
Qu      71158 E=     2791.3042054544 steps=  828 RMS= 0.91984E-03 Markov E=    -401.8623552     t=   279087.0
Qu      71159 E=     -396.5038375308 steps=  775 RMS= 0.99283E-03 Markov E=    -401.8623552     t=   279090.2
Qu      71160 E=     -386.1649149560 steps=  748 RMS= 0.76489E-03 Markov E=    -401.8623552     t=   279093.2
Qu      71161 E=     -401.9759808716 steps=  683 RMS= 0.77585E-03 Markov E=    -401.8623552     t=   279095.9
Qu      71162 E=     -396.5418952715 steps=  675 RMS= 0.79228E-03 Markov E=    -401.9759809     t=   279098.5
Qu      71163 E=     -396.5418958358 steps=  523 RMS= 0.89649E-03 Markov E=    -401.9759809     t=   279100.3
Qu      71164 E=     -403.9634949598 steps=  605 RMS= 0.85566E-03 Markov E=    -401.9759809     t=   279102.5
Qu      71165 E=     -401.7393840857 steps=  470 RMS= 0.86066E-03 Markov E=    -403.9634950     t=   279104.1
Qu      71166 E=     -393.7343989235 steps=  665 RMS= 0.83002E-03 Markov E=    -401.7393841     t=   279106.7
Qu      71167 E=     -401.7393833048 steps=  480 RMS= 0.82520E-03 Markov E=    -401.7393841     t=   279108.3
Qu      71168 E=     -401.7392869796 steps=  404 RMS= 0.89228E-03 Markov E=    -401.7393833     t=   279109.5
Qu      71169 E=     -389.3176225446 steps=  917 RMS= 0.85754E-03 Markov E=    -401.7392870     t=   279113.5
Qu      71170 E=     -381.8627189292 steps=  601 RMS= 0.96184E-03 Markov E=    -401.7392870     t=   279115.7
WARNING - Quench   71171  did not converge
Qu      71171 E=  1013192.1180428100 steps=10000 RMS=  2.5306     Markov E=    -401.7392870     t=   279169.0
Qu      71172 E=     -401.7393924422 steps=  476 RMS= 0.74349E-03 Markov E=    -401.7392870     t=   279170.5
Qu      71173 E=     -403.9634755535 steps=  522 RMS= 0.91687E-03 Markov E=    -401.7393924     t=   279172.3
Qu      71174 E=     -404.0163495340 steps=  781 RMS= 0.93182E-03 Markov E=    -403.9634756     t=   279175.6
Qu      71175 E=     -397.4819630192 steps=  509 RMS= 0.99577E-03 Markov E=    -404.0163495     t=   279177.3
Qu      71176 E=     -404.1165492333 steps=  418 RMS= 0.83833E-03 Markov E=    -404.0163495     t=   279178.6
Qu      71177 E=     -387.7351315730 steps=  480 RMS= 0.78131E-03 Markov E=    -404.1165492     t=   279180.1
Qu      71178 E=     -388.0570349288 steps=  885 RMS= 0.86997E-03 Markov E=    -404.1165492     t=   279183.7
Qu      71179 E=     -404.1164844112 steps=  576 RMS= 0.88439E-03 Markov E=    -404.1165492     t=   279185.8
Qu      71180 E=     -396.5806799141 steps=  469 RMS= 0.98396E-03 Markov E=    -404.1164844     t=   279187.4
Qu      71181 E=     -397.1725456203 steps=  720 RMS= 0.68783E-03 Markov E=    -404.1164844     t=   279190.2
Qu      71182 E=     -392.5814237942 steps=  643 RMS= 0.86394E-03 Markov E=    -404.1164844     t=   279192.7
Qu      71183 E=     -396.6147704282 steps=  673 RMS= 0.97752E-03 Markov E=    -404.1164844     t=   279195.3
Qu      71184 E=     -396.8859251878 steps=  402 RMS= 0.91315E-03 Markov E=    -396.6147704     t=   279196.5
Qu      71185 E=     -395.8686796960 steps=  503 RMS= 0.99470E-03 Markov E=    -396.8859252     t=   279198.1
Qu      71186 E=     -404.1165387153 steps=  569 RMS= 0.89314E-03 Markov E=    -395.8686797     t=   279200.2
Qu      71187 E=     -402.3597379177 steps=  766 RMS= 0.96551E-03 Markov E=    -404.1165387     t=   279203.3
Qu      71188 E=     -402.3597251435 steps=  389 RMS= 0.73644E-03 Markov E=    -402.3597379     t=   279204.5
Qu      71189 E=     2079.9073095018 steps=  796 RMS= 0.74663E-03 Markov E=    -402.3597251     t=   279207.8
Qu      71190 E=     -402.3597212872 steps=  526 RMS= 0.94314E-03 Markov E=    -402.3597251     t=   279209.6
Qu      71191 E=     -402.3852148130 steps=  818 RMS= 0.81352E-03 Markov E=    -402.3597213     t=   279212.9
Qu      71192 E=     4451.8832230275 steps=  929 RMS= 0.60702E-03 Markov E=    -402.3852148     t=   279216.8
Qu      71193 E=     -393.5514946374 steps=  376 RMS= 0.85894E-03 Markov E=    -402.3852148     t=   279217.9
Qu      71194 E=     -402.3597005491 steps=  593 RMS= 0.99742E-03 Markov E=    -402.3852148     t=   279220.1
Qu      71195 E=     -402.3597292222 steps=  486 RMS= 0.81881E-03 Markov E=    -402.3597005     t=   279221.7
Qu      71196 E=     -402.3597227938 steps=  423 RMS= 0.71894E-03 Markov E=    -402.3597292     t=   279223.0
Qu      71197 E=     2921.6130875744 steps=  723 RMS= 0.82688E-03 Markov E=    -402.3597228     t=   279225.9
Qu      71198 E=     -395.5730815648 steps=  633 RMS= 0.96195E-03 Markov E=    -402.3597228     t=   279228.2
Qu      71199 E=     -406.8189129158 steps=  868 RMS= 0.79431E-03 Markov E=    -402.3597228     t=   279231.8
Qu      71200 E=     -405.6603869548 steps=  540 RMS= 0.90284E-03 Markov E=    -406.8189129     t=   279233.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      71201 E=     -400.4478787357 steps=  690 RMS= 0.97787E-03 Markov E=    -406.8189129     t=   279236.5
Qu      71202 E=     -399.6798746036 steps=  424 RMS= 0.98791E-03 Markov E=    -406.8189129     t=   279237.8
Qu      71203 E=     -404.9765045927 steps=  485 RMS= 0.94803E-03 Markov E=    -406.8189129     t=   279239.4
Qu      71204 E=     -405.6603838402 steps=  542 RMS= 0.95381E-03 Markov E=    -406.8189129     t=   279241.3
Qu      71205 E=     -398.1224134328 steps=  464 RMS= 0.93048E-03 Markov E=    -406.8189129     t=   279242.7
Qu      71206 E=     -384.0031779484 steps=  582 RMS= 0.75253E-03 Markov E=    -406.8189129     t=   279244.9
Qu      71207 E=     -405.6603726867 steps=  451 RMS= 0.82260E-03 Markov E=    -406.8189129     t=   279246.3
Qu      71208 E=     -396.2638016775 steps=  424 RMS= 0.92930E-03 Markov E=    -406.8189129     t=   279247.6
Qu      71209 E=     -389.8639257524 steps=  680 RMS= 0.89150E-03 Markov E=    -406.8189129     t=   279250.2
Qu      71210 E=   147224.5811926353 steps= 5193 RMS= 0.99227E-03 Markov E=    -406.8189129     t=   279277.1
Qu      71211 E=     -396.4076299309 steps=  718 RMS= 0.79475E-03 Markov E=    -406.8189129     t=   279279.8
Qu      71212 E=     -389.7733096809 steps= 1303 RMS= 0.61784E-03 Markov E=    -406.8189129     t=   279285.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71213  did not converge
Qu      71213 E=   611247.9287816061 steps=  197 RMS=  310.08     Markov E=    -406.8189129     t=   279286.6
GLU   5 in SEG  1 has undergone CA inversion. IICD=    56
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      71214 E=     -382.5624718097 steps=  737 RMS= 0.87016E-03 Markov E=    -406.8189129     t=   279289.4
Qu      71215 E=     -399.6798756427 steps=  480 RMS= 0.88446E-03 Markov E=    -406.8189129     t=   279291.0
Qu      71216 E=     -387.7536392019 steps=  556 RMS= 0.67289E-03 Markov E=    -406.8189129     t=   279292.8
Qu      71217 E=     -400.4345156670 steps=  581 RMS= 0.92389E-03 Markov E=    -406.8189129     t=   279294.9
Qu      71218 E=     -405.6618671234 steps=  612 RMS= 0.72735E-03 Markov E=    -400.4345157     t=   279297.2
Qu      71219 E=     -395.3521084118 steps=  529 RMS= 0.97403E-03 Markov E=    -405.6618671     t=   279299.0
Qu      71220 E=     -405.6603682029 steps=  404 RMS= 0.86721E-03 Markov E=    -405.6618671     t=   279300.2
Qu      71221 E=     -405.6604109697 steps= 1104 RMS= 0.89157E-03 Markov E=    -405.6603682     t=   279305.2
Qu      71222 E=     -386.3147256528 steps=  870 RMS= 0.84156E-03 Markov E=    -405.6604110     t=   279308.7
Qu      71223 E=     -399.9339000042 steps=  790 RMS= 0.68572E-03 Markov E=    -405.6604110     t=   279311.9
Qu      71224 E=     -391.2885360832 steps=  729 RMS= 0.99074E-03 Markov E=    -405.6604110     t=   279314.9
Qu      71225 E=     -393.0610112433 steps=  712 RMS= 0.95509E-03 Markov E=    -405.6604110     t=   279317.7
Qu      71226 E=     -405.6603699170 steps=  601 RMS= 0.88299E-03 Markov E=    -405.6604110     t=   279319.9
Qu      71227 E=     -396.1124033826 steps=  525 RMS= 0.81319E-03 Markov E=    -405.6603699     t=   279321.7
Qu      71228 E=     -397.4884444836 steps=  698 RMS= 0.57754E-03 Markov E=    -405.6603699     t=   279324.4
Qu      71229 E=     -405.6603459659 steps=  481 RMS= 0.99099E-03 Markov E=    -405.6603699     t=   279326.0
Qu      71230 E=     -405.7140372200 steps=  680 RMS= 0.86052E-03 Markov E=    -405.6603460     t=   279328.7
Qu      71231 E=     -401.3761067016 steps=  543 RMS= 0.98934E-03 Markov E=    -405.7140372     t=   279330.6
Qu      71232 E=     -405.7590585685 steps=  599 RMS= 0.79275E-03 Markov E=    -405.7140372     t=   279332.9
Qu      71233 E=     -375.3254642073 steps=  897 RMS= 0.99910E-03 Markov E=    -405.7590586     t=   279336.7
Qu      71234 E=     -405.7590492388 steps=  734 RMS= 0.82828E-03 Markov E=    -405.7590586     t=   279339.7
Qu      71235 E=     -405.7590894762 steps=  549 RMS= 0.97375E-03 Markov E=    -405.7590492     t=   279341.6
Qu      71236 E=     -382.2311089389 steps=  762 RMS= 0.98902E-03 Markov E=    -405.7590895     t=   279344.7
Qu      71237 E=     -405.7395948688 steps=  838 RMS= 0.94320E-03 Markov E=    -405.7590895     t=   279348.1
Qu      71238 E=     -371.3799912340 steps= 1346 RMS= 0.85428E-03 Markov E=    -405.7395949     t=   279354.2
Qu      71239 E=     -371.6492861270 steps=  580 RMS= 0.96875E-03 Markov E=    -405.7395949     t=   279356.4
Qu      71240 E=     -404.7654690711 steps=  733 RMS= 0.67145E-03 Markov E=    -405.7395949     t=   279359.3
Qu      71241 E=     -384.2359549429 steps=  576 RMS= 0.98710E-03 Markov E=    -405.7395949     t=   279361.4
Qu      71242 E=     -388.0519225615 steps=  485 RMS= 0.65778E-03 Markov E=    -405.7395949     t=   279362.9
Qu      71243 E=     -386.4493310425 steps=  584 RMS= 0.86413E-03 Markov E=    -405.7395949     t=   279365.0
Qu      71244 E=     -395.5843611561 steps=  746 RMS= 0.96774E-03 Markov E=    -405.7395949     t=   279367.9
Qu      71245 E=     -401.9152359856 steps=  717 RMS= 0.81367E-03 Markov E=    -405.7395949     t=   279370.7
Qu      71246 E=     -392.0473485887 steps=  781 RMS= 0.93958E-03 Markov E=    -405.7395949     t=   279374.0
Qu      71247 E=     -389.1399050711 steps=  647 RMS= 0.82314E-03 Markov E=    -405.7395949     t=   279376.3
Qu      71248 E=     -405.6679536626 steps=  656 RMS= 0.89208E-03 Markov E=    -405.7395949     t=   279378.8
Qu      71249 E=     -383.5753272340 steps=  648 RMS= 0.96109E-03 Markov E=    -405.6679537     t=   279381.1
Qu      71250 E=     -405.6603795816 steps=  791 RMS= 0.76868E-03 Markov E=    -405.6679537     t=   279384.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      71251 E=     -405.6603858627 steps=  693 RMS= 0.91871E-03 Markov E=    -405.6603796     t=   279387.1
Qu      71252 E=     -405.7023843440 steps=  458 RMS= 0.93239E-03 Markov E=    -405.6603859     t=   279388.6
Qu      71253 E=     -383.1538486962 steps=  693 RMS= 0.97468E-03 Markov E=    -405.7023843     t=   279391.2
Qu      71254 E=     -389.5063767725 steps=  476 RMS= 0.70804E-03 Markov E=    -405.7023843     t=   279392.7
Qu      71255 E=     -389.1592453704 steps=  652 RMS= 0.92261E-03 Markov E=    -405.7023843     t=   279395.2
Qu      71256 E=     -405.7023829380 steps=  609 RMS= 0.93861E-03 Markov E=    -405.7023843     t=   279397.5
Qu      71257 E=     -405.7952553603 steps=  472 RMS= 0.74846E-03 Markov E=    -405.7023829     t=   279399.0
Qu      71258 E=     -399.1130989253 steps=  567 RMS= 0.94654E-03 Markov E=    -405.7952554     t=   279401.0
Qu      71259 E=     -374.3346353636 steps=  839 RMS= 0.97505E-03 Markov E=    -405.7952554     t=   279404.5
Qu      71260 E=     -405.7952768090 steps=  414 RMS= 0.74681E-03 Markov E=    -405.7952554     t=   279405.7
Qu      71261 E=     -405.7023818331 steps=  413 RMS= 0.88809E-03 Markov E=    -405.7952768     t=   279407.0
Qu      71262 E=     -401.0236818010 steps=  473 RMS= 0.87582E-03 Markov E=    -405.7023818     t=   279408.5
Qu      71263 E=     -405.7952948612 steps=  521 RMS= 0.89122E-03 Markov E=    -405.7023818     t=   279410.3
Qu      71264 E=     -383.5570715796 steps=  973 RMS= 0.91166E-03 Markov E=    -405.7952949     t=   279414.5
Qu      71265 E=     -404.2640233639 steps=  603 RMS= 0.99136E-03 Markov E=    -405.7952949     t=   279416.7
Qu      71266 E=     -405.8045303852 steps=  633 RMS= 0.72334E-03 Markov E=    -405.7952949     t=   279419.1
Qu      71267 E=     -392.3905242291 steps=  524 RMS= 0.95494E-03 Markov E=    -405.8045304     t=   279420.8
Qu      71268 E=     -384.6124842303 steps=  881 RMS= 0.61923E-03 Markov E=    -405.8045304     t=   279424.5
Qu      71269 E=     -405.7952804001 steps=  488 RMS= 0.92157E-03 Markov E=    -405.8045304     t=   279426.1
Qu      71270 E=     -398.8239012439 steps=  506 RMS= 0.96933E-03 Markov E=    -405.7952804     t=   279427.8
Qu      71271 E=     -398.9500116166 steps=  458 RMS= 0.68504E-03 Markov E=    -405.7952804     t=   279429.2
Qu      71272 E=     -401.9063185436 steps=  630 RMS= 0.93120E-03 Markov E=    -405.7952804     t=   279431.6
Qu      71273 E=     -387.1273981010 steps=  862 RMS= 0.65553E-03 Markov E=    -405.7952804     t=   279435.0
Qu      71274 E=     -400.4890239140 steps=  475 RMS= 0.75547E-03 Markov E=    -405.7952804     t=   279436.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71275  did not converge
Qu      71275 E=   560851.2671960277 steps= 6118 RMS= 0.18407E-01 Markov E=    -405.7952804     t=   279468.9
Qu      71276 E=     -397.2342954157 steps=  768 RMS= 0.92582E-03 Markov E=    -405.7952804     t=   279472.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71277  did not converge
Qu      71277 E=     -366.7180534846 steps=  997 RMS= 0.43012E-02 Markov E=    -405.7952804     t=   279476.5
Qu      71278 E=     -401.7833721112 steps=  676 RMS= 0.89135E-03 Markov E=    -405.7952804     t=   279479.1
Qu      71279 E=     -398.8239086318 steps=  423 RMS= 0.97589E-03 Markov E=    -405.7952804     t=   279480.4
Qu      71280 E=     -398.8238888362 steps=  497 RMS= 0.79725E-03 Markov E=    -405.7952804     t=   279482.0
Qu      71281 E=     -403.1545724588 steps=  539 RMS= 0.97163E-03 Markov E=    -405.7952804     t=   279483.9
Qu      71282 E=     -397.4489543614 steps=  690 RMS= 0.92660E-03 Markov E=    -405.7952804     t=   279486.6
Qu      71283 E=     -395.3155885211 steps=  695 RMS= 0.97105E-03 Markov E=    -405.7952804     t=   279489.3
Qu      71284 E=     -396.5619805003 steps=  655 RMS= 0.77329E-03 Markov E=    -405.7952804     t=   279491.8
Qu      71285 E=     -405.7952576647 steps=  432 RMS= 0.97905E-03 Markov E=    -405.7952804     t=   279493.1
Qu      71286 E=     3320.8882958562 steps=  765 RMS= 0.76987E-03 Markov E=    -405.7952577     t=   279496.2
Qu      71287 E=     -387.5773713296 steps=  825 RMS= 0.92884E-03 Markov E=    -405.7952577     t=   279499.6
Qu      71288 E=     -389.2326837209 steps=  836 RMS= 0.62830E-03 Markov E=    -405.7952577     t=   279503.2
Qu      71289 E=     -389.7733071340 steps=  917 RMS= 0.80934E-03 Markov E=    -405.7952577     t=   279506.9
Qu      71290 E=     -405.7965451603 steps=  747 RMS= 0.75209E-03 Markov E=    -405.7952577     t=   279510.0
Qu      71291 E=     -398.2532387737 steps=  677 RMS= 0.89057E-03 Markov E=    -405.7965452     t=   279512.6
Qu      71292 E=     -395.8273304394 steps=  681 RMS= 0.97384E-03 Markov E=    -405.7965452     t=   279515.3
Qu      71293 E=     -397.8019433400 steps=  441 RMS= 0.81171E-03 Markov E=    -405.7965452     t=   279516.7
Qu      71294 E=     -401.3592132401 steps=  545 RMS= 0.98476E-03 Markov E=    -405.7965452     t=   279518.6
Qu      71295 E=     -396.5619859004 steps=  401 RMS= 0.85930E-03 Markov E=    -405.7965452     t=   279519.8
Qu      71296 E=     -405.7952859748 steps=  593 RMS= 0.97166E-03 Markov E=    -405.7965452     t=   279522.1
Qu      71297 E=     -398.8238444238 steps=  494 RMS= 0.98172E-03 Markov E=    -405.7952860     t=   279523.7
Qu      71298 E=     -405.7952430028 steps=  483 RMS= 0.99183E-03 Markov E=    -405.7952860     t=   279525.3
Qu      71299 E=     -390.9143873725 steps=  865 RMS= 0.97769E-03 Markov E=    -405.7952430     t=   279529.0
Qu      71300 E=     -387.3795016533 steps=  821 RMS= 0.85037E-03 Markov E=    -405.7952430     t=   279532.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      71301 E=     -402.3458450198 steps=  843 RMS= 0.84641E-03 Markov E=    -405.7952430     t=   279536.1
Qu      71302 E=     -405.7952448869 steps=  496 RMS= 0.88643E-03 Markov E=    -405.7952430     t=   279537.8
Qu      71303 E=     -401.3627649659 steps=  767 RMS= 0.89918E-03 Markov E=    -405.7952449     t=   279541.0
Qu      71304 E=     -387.9546673239 steps=  786 RMS= 0.80645E-03 Markov E=    -405.7952449     t=   279544.3
Qu      71305 E=     -398.6690189992 steps=  574 RMS= 0.98811E-03 Markov E=    -405.7952449     t=   279546.4
Qu      71306 E=     -405.7952006883 steps=  377 RMS= 0.99474E-03 Markov E=    -405.7952449     t=   279547.6
Qu      71307 E=     -380.8912881094 steps=  751 RMS= 0.87156E-03 Markov E=    -405.7952007     t=   279550.7
Qu      71308 E=     -405.7957397089 steps=  904 RMS= 0.94698E-03 Markov E=    -405.7952007     t=   279554.8
Qu      71309 E=     -385.8394440820 steps=  849 RMS= 0.92092E-03 Markov E=    -405.7957397     t=   279558.3
Qu      71310 E=     -386.9775182750 steps=  669 RMS= 0.84137E-03 Markov E=    -405.7957397     t=   279560.9
Qu      71311 E=     -389.7731104338 steps=  835 RMS= 0.77495E-03 Markov E=    -405.7957397     t=   279564.3
Qu      71312 E=     -405.7951500721 steps=  670 RMS= 0.98376E-03 Markov E=    -405.7957397     t=   279567.0
Qu      71313 E=     -405.7952848032 steps=  483 RMS= 0.94541E-03 Markov E=    -405.7951501     t=   279568.6
Qu      71314 E=     -398.7613707181 steps=  617 RMS= 0.89491E-03 Markov E=    -405.7952848     t=   279571.0
Qu      71315 E=     -399.5943504943 steps=  417 RMS= 0.99311E-03 Markov E=    -405.7952848     t=   279572.3
Qu      71316 E=     -386.5819552280 steps=  722 RMS= 0.80581E-03 Markov E=    -405.7952848     t=   279575.2
Qu      71317 E=     -400.2016025802 steps=  808 RMS= 0.85822E-03 Markov E=    -405.7952848     t=   279578.6
Qu      71318 E=     -393.4013129165 steps=  635 RMS= 0.98027E-03 Markov E=    -405.7952848     t=   279581.1
Qu      71319 E=     1552.4786902798 steps=  746 RMS= 0.95762E-03 Markov E=    -405.7952848     t=   279584.2
Qu      71320 E=     -405.7952972608 steps= 1272 RMS= 0.88297E-03 Markov E=    -405.7952848     t=   279590.4
Qu      71321 E=     -404.3072918975 steps=  452 RMS= 0.90672E-03 Markov E=    -405.7952973     t=   279591.8
Qu      71322 E=     -393.1340127182 steps=  710 RMS= 0.96989E-03 Markov E=    -404.3072919     t=   279594.5
Qu      71323 E=     -404.3072948248 steps=  702 RMS= 0.70987E-03 Markov E=    -404.3072919     t=   279597.3
Qu      71324 E=     -401.4384949064 steps=  693 RMS= 0.98921E-03 Markov E=    -404.3072948     t=   279600.1
Qu      71325 E=     -401.8864809028 steps=  438 RMS= 0.72213E-03 Markov E=    -401.4384949     t=   279601.5
Qu      71326 E=     -388.0904484828 steps=  584 RMS= 0.80605E-03 Markov E=    -401.8864809     t=   279603.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71327  did not converge
Qu      71327 E=     -398.8825544330 steps=  991 RMS= 0.59465E-02 Markov E=    -401.8864809     t=   279608.1
Qu      71328 E=     -401.8865019483 steps=  415 RMS= 0.76727E-03 Markov E=    -401.8864809     t=   279609.4
Qu      71329 E=     -401.2371898648 steps=  749 RMS= 0.77534E-03 Markov E=    -401.8865019     t=   279612.4
Qu      71330 E=     -401.2363395986 steps=  627 RMS= 0.61981E-03 Markov E=    -401.2371899     t=   279614.8
Qu      71331 E=     -401.8864934805 steps=  516 RMS= 0.82382E-03 Markov E=    -401.2363396     t=   279616.6
Qu      71332 E=     -390.6360138694 steps=  628 RMS= 0.67896E-03 Markov E=    -401.8864935     t=   279619.0
Qu      71333 E=     -393.3816465115 steps=  751 RMS= 0.74386E-03 Markov E=    -401.8864935     t=   279622.0
Qu      71334 E=     -394.5356973500 steps=  643 RMS= 0.96201E-03 Markov E=    -401.8864935     t=   279624.5
Qu      71335 E=     -386.7197274835 steps=  633 RMS= 0.92274E-03 Markov E=    -401.8864935     t=   279626.8
Qu      71336 E=     -400.2044702757 steps=  493 RMS= 0.86910E-03 Markov E=    -401.8864935     t=   279628.5
Qu      71337 E=     -401.8864902940 steps=  500 RMS= 0.94808E-03 Markov E=    -401.8864935     t=   279630.2
Qu      71338 E=     -401.8864991578 steps=  528 RMS= 0.85545E-03 Markov E=    -401.8864903     t=   279632.1
Qu      71339 E=     -384.1512189212 steps=  843 RMS= 0.60796E-03 Markov E=    -401.8864992     t=   279635.8
Qu      71340 E=     -387.4988852154 steps=  725 RMS= 0.89076E-03 Markov E=    -401.8864992     t=   279638.8
Qu      71341 E=     2085.2766829110 steps=  857 RMS= 0.94903E-03 Markov E=    -401.8864992     t=   279642.6
Qu      71342 E=     -401.8864853844 steps=  442 RMS= 0.97078E-03 Markov E=    -401.8864992     t=   279644.0
Qu      71343 E=     -400.0135116515 steps=  410 RMS= 0.75479E-03 Markov E=    -401.8864854     t=   279645.3
Qu      71344 E=     -391.7521515343 steps=  711 RMS= 0.71466E-03 Markov E=    -401.8864854     t=   279648.1
Qu      71345 E=     -384.9823029700 steps=  604 RMS= 0.86980E-03 Markov E=    -401.8864854     t=   279650.4
WARNING - Quench   71346  did not converge
Qu      71346 E=   603789.7905372661 steps=10000 RMS=  2.3511     Markov E=    -401.8864854     t=   279706.5
Qu      71347 E=     -401.8864974245 steps=  411 RMS= 0.89491E-03 Markov E=    -401.8864854     t=   279707.8
Qu      71348 E=     -394.5357546868 steps=  686 RMS= 0.95906E-03 Markov E=    -401.8864974     t=   279710.5
Qu      71349 E=     -398.7975791629 steps=  827 RMS= 0.83514E-03 Markov E=    -401.8864974     t=   279714.0
Qu      71350 E=     -383.8905801598 steps=  737 RMS= 0.82220E-03 Markov E=    -401.8864974     t=   279717.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      71351 E=     -400.5391865409 steps=  500 RMS= 0.91938E-03 Markov E=    -401.8864974     t=   279718.8
Qu      71352 E=     -399.2145036063 steps=  502 RMS= 0.97499E-03 Markov E=    -400.5391865     t=   279720.5
Qu      71353 E=     -400.5392200204 steps=  465 RMS= 0.87312E-03 Markov E=    -400.5391865     t=   279722.1
Qu      71354 E=     -401.8039770801 steps=  567 RMS= 0.86153E-03 Markov E=    -400.5392200     t=   279724.2
Qu      71355 E=     -398.1651589083 steps=  430 RMS= 0.94063E-03 Markov E=    -401.8039771     t=   279725.5
Qu      71356 E=     -386.8139189485 steps=  465 RMS= 0.99971E-03 Markov E=    -401.8039771     t=   279726.9
Qu      71357 E=     -395.4588949280 steps=  673 RMS= 0.64544E-03 Markov E=    -401.8039771     t=   279729.6
Qu      71358 E=     -396.7854935107 steps=  468 RMS= 0.95853E-03 Markov E=    -401.8039771     t=   279731.2
Qu      71359 E=     -401.8039715279 steps=  350 RMS= 0.90882E-03 Markov E=    -401.8039771     t=   279732.2
Qu      71360 E=     -401.8039808939 steps=  393 RMS= 0.89769E-03 Markov E=    -401.8039715     t=   279733.3
Qu      71361 E=     -395.4588606063 steps=  488 RMS= 0.98291E-03 Markov E=    -401.8039809     t=   279735.0
Qu      71362 E=     -394.0934445806 steps=  758 RMS= 0.99959E-03 Markov E=    -401.8039809     t=   279738.1
Qu      71363 E=     2107.6545515925 steps= 1058 RMS= 0.72065E-03 Markov E=    -401.8039809     t=   279743.0
Qu      71364 E=     -383.8511102602 steps=  797 RMS= 0.74921E-03 Markov E=    -401.8039809     t=   279746.2
Qu      71365 E=     2100.7092198803 steps=  422 RMS= 0.99780E-03 Markov E=    -401.8039809     t=   279747.5
Qu      71366 E=     -386.3472393202 steps= 1022 RMS= 0.80664E-03 Markov E=    -401.8039809     t=   279751.9
Qu      71367 E=     -384.7228367145 steps=  528 RMS= 0.70289E-03 Markov E=    -401.8039809     t=   279753.7
Qu      71368 E=     -401.0707073560 steps=  692 RMS= 0.68033E-03 Markov E=    -401.8039809     t=   279756.4
Qu      71369 E=     -400.1041014255 steps=  526 RMS= 0.96568E-03 Markov E=    -401.0707074     t=   279758.2
Qu      71370 E=     -394.9943580463 steps=  680 RMS= 0.66219E-03 Markov E=    -401.0707074     t=   279760.9
Qu      71371 E=     -401.0706889591 steps=  363 RMS= 0.97045E-03 Markov E=    -401.0707074     t=   279761.9
Qu      71372 E=     -396.9964517037 steps=  588 RMS= 0.72632E-03 Markov E=    -401.0706890     t=   279764.1
Qu      71373 E=     -401.0707161370 steps=  463 RMS= 0.86833E-03 Markov E=    -401.0706890     t=   279765.6
Qu      71374 E=     -401.0707136920 steps=  577 RMS= 0.96105E-03 Markov E=    -401.0707161     t=   279767.7
Qu      71375 E=     -398.1008224867 steps=  761 RMS= 0.97481E-03 Markov E=    -401.0707137     t=   279770.7
Qu      71376 E=     -401.0706397460 steps=  427 RMS= 0.95016E-03 Markov E=    -401.0707137     t=   279772.0
Qu      71377 E=     -402.6861920218 steps=  490 RMS= 0.89449E-03 Markov E=    -401.0706397     t=   279773.7
Qu      71378 E=     -396.5106296949 steps=  531 RMS= 0.98969E-03 Markov E=    -402.6861920     t=   279775.5
Qu      71379 E=     -397.1915590000 steps=  811 RMS= 0.97024E-03 Markov E=    -402.6861920     t=   279778.9
Qu      71380 E=     -388.4345228732 steps=  671 RMS= 0.97991E-03 Markov E=    -402.6861920     t=   279781.6
Qu      71381 E=     -402.6861848292 steps=  296 RMS= 0.89446E-03 Markov E=    -402.6861920     t=   279782.4
Qu      71382 E=     -396.3446124371 steps=  476 RMS= 0.95600E-03 Markov E=    -402.6861848     t=   279783.9
Qu      71383 E=     -404.1557307686 steps=  950 RMS= 0.64192E-03 Markov E=    -402.6861848     t=   279788.1
Qu      71384 E=     -404.6956950631 steps=  871 RMS= 0.57432E-03 Markov E=    -404.1557308     t=   279791.7
Qu      71385 E=     -388.6349922281 steps=  816 RMS= 0.85589E-03 Markov E=    -404.6956951     t=   279795.2
Qu      71386 E=     -378.7383453171 steps= 1054 RMS= 0.57728E-03 Markov E=    -404.6956951     t=   279799.9
Qu      71387 E=     -404.6641198594 steps=  399 RMS= 0.99072E-03 Markov E=    -404.6956951     t=   279801.1
Qu      71388 E=     -399.0243695145 steps=  431 RMS= 0.76167E-03 Markov E=    -404.6641199     t=   279802.4
Qu      71389 E=     -353.7227493184 steps=  756 RMS= 0.64716E-03 Markov E=    -404.6641199     t=   279805.5
Qu      71390 E=     -394.7231863663 steps=  470 RMS= 0.89778E-03 Markov E=    -404.6641199     t=   279807.1
Qu      71391 E=     -397.6046322453 steps=  740 RMS= 0.87224E-03 Markov E=    -404.6641199     t=   279810.1
Qu      71392 E=     -404.6641645986 steps=  466 RMS= 0.89884E-03 Markov E=    -404.6641199     t=   279811.6
Qu      71393 E=     -404.1550135088 steps=  976 RMS= 0.92220E-03 Markov E=    -404.6641646     t=   279816.1
Qu      71394 E=     -404.6641557566 steps=  424 RMS= 0.94177E-03 Markov E=    -404.1550135     t=   279817.4
Qu      71395 E=     -404.6640637031 steps=  601 RMS= 0.78428E-03 Markov E=    -404.6641558     t=   279819.7
Qu      71396 E=     -396.9988796798 steps=  855 RMS= 0.92093E-03 Markov E=    -404.6640637     t=   279823.4
Qu      71397 E=     -404.6641305077 steps=  415 RMS= 0.83203E-03 Markov E=    -404.6640637     t=   279824.7
Qu      71398 E=     -405.2133590799 steps=  382 RMS= 0.96970E-03 Markov E=    -404.6641305     t=   279825.9
Qu      71399 E=     -405.2137477891 steps=  647 RMS= 0.91938E-03 Markov E=    -405.2133591     t=   279828.4
Qu      71400 E=     -405.2133809838 steps=  582 RMS= 0.66847E-03 Markov E=    -405.2137478     t=   279830.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      71401 E=     2999.2587095651 steps=  506 RMS= 0.83610E-03 Markov E=    -405.2133810     t=   279832.7
Qu      71402 E=     -397.6130354947 steps=  759 RMS= 0.88707E-03 Markov E=    -405.2133810     t=   279835.9
Qu      71403 E=     -406.4843361787 steps=  700 RMS= 0.91676E-03 Markov E=    -405.2133810     t=   279838.8
Qu      71404 E=     -399.2900162908 steps=  513 RMS= 0.85827E-03 Markov E=    -406.4843362     t=   279840.5
Qu      71405 E=     -406.4863365979 steps=  545 RMS= 0.91959E-03 Markov E=    -406.4843362     t=   279842.5
Qu      71406 E=     -406.0976029040 steps=  499 RMS= 0.96512E-03 Markov E=    -406.4863366     t=   279844.2
Qu      71407 E=     6933.4890366330 steps= 1246 RMS= 0.88363E-03 Markov E=    -406.0976029     t=   279849.9
Qu      71408 E=     -386.3661359096 steps=  896 RMS= 0.77326E-03 Markov E=    -406.0976029     t=   279853.7
Qu      71409 E=     -392.2286231030 steps=  850 RMS= 0.75465E-03 Markov E=    -406.0976029     t=   279857.2
Qu      71410 E=     -406.0976104533 steps=  469 RMS= 0.67539E-03 Markov E=    -406.0976029     t=   279858.8
Qu      71411 E=     3278.4025028718 steps=  961 RMS= 0.97572E-03 Markov E=    -406.0976105     t=   279863.0
Qu      71412 E=     -405.7869519712 steps=  351 RMS= 0.92790E-03 Markov E=    -406.0976105     t=   279864.0
Qu      71413 E=     -400.2163637999 steps=  498 RMS= 0.97271E-03 Markov E=    -405.7869520     t=   279865.7
Qu      71414 E=     -405.7869716049 steps=  384 RMS= 0.92295E-03 Markov E=    -405.7869520     t=   279866.8
Qu      71415 E=     -399.7717798787 steps=  521 RMS= 0.97250E-03 Markov E=    -405.7869716     t=   279868.6
Qu      71416 E=     -388.8215106216 steps=  632 RMS= 0.92398E-03 Markov E=    -405.7869716     t=   279871.0
Qu      71417 E=     -403.1819507511 steps=  449 RMS= 0.74181E-03 Markov E=    -405.7869716     t=   279872.4
Qu      71418 E=     -367.1170094844 steps=  565 RMS= 0.97531E-03 Markov E=    -403.1819508     t=   279874.5
Qu      71419 E=     -399.4321865515 steps=  385 RMS= 0.98014E-03 Markov E=    -403.1819508     t=   279875.7
Qu      71420 E=     -403.1818772281 steps=  339 RMS= 0.96191E-03 Markov E=    -403.1819508     t=   279876.6
Qu      71421 E=     -380.1515311194 steps=  760 RMS= 0.92865E-03 Markov E=    -403.1818772     t=   279879.8
Qu      71422 E=     -397.8320783589 steps=  670 RMS= 0.92465E-03 Markov E=    -403.1818772     t=   279882.5
Qu      71423 E=     -403.8397987659 steps=  564 RMS= 0.86934E-03 Markov E=    -403.1818772     t=   279884.5
Qu      71424 E=     -405.5712404647 steps=  508 RMS= 0.89579E-03 Markov E=    -403.8397988     t=   279886.3
Qu      71425 E=     -405.5712400901 steps=  662 RMS= 0.97375E-03 Markov E=    -405.5712405     t=   279888.9
Qu      71426 E=     -401.4010209418 steps=  888 RMS= 0.82747E-03 Markov E=    -405.5712401     t=   279892.7
Qu      71427 E=     -405.5712438462 steps=  436 RMS= 0.94192E-03 Markov E=    -405.5712401     t=   279894.0
Qu      71428 E=     -405.5712428879 steps=  463 RMS= 0.63494E-03 Markov E=    -405.5712438     t=   279895.6
Qu      71429 E=     -394.7557311027 steps=  645 RMS= 0.65928E-03 Markov E=    -405.5712429     t=   279898.1
Qu      71430 E=     -398.2488113696 steps=  635 RMS= 0.93814E-03 Markov E=    -405.5712429     t=   279900.5
Qu      71431 E=     -396.0082044133 steps=  735 RMS= 0.67688E-03 Markov E=    -405.5712429     t=   279903.4
Qu      71432 E=     -392.8467849873 steps= 1052 RMS= 0.74367E-03 Markov E=    -405.5712429     t=   279908.1
Qu      71433 E=     -405.5712509814 steps=  476 RMS= 0.83134E-03 Markov E=    -405.5712429     t=   279909.7
Qu      71434 E=     -403.0445785812 steps=  749 RMS= 0.91259E-03 Markov E=    -405.5712510     t=   279912.7
Qu      71435 E=     -405.5711841098 steps=  289 RMS= 0.88060E-03 Markov E=    -405.5712510     t=   279913.5
Qu      71436 E=     -398.6367186764 steps=  489 RMS= 0.95216E-03 Markov E=    -405.5711841     t=   279915.1
Qu      71437 E=     -402.0297496707 steps=  411 RMS= 0.94563E-03 Markov E=    -405.5711841     t=   279916.4
Qu      71438 E=     -403.9331122226 steps=  577 RMS= 0.98462E-03 Markov E=    -405.5711841     t=   279918.5
Qu      71439 E=     -405.3191210747 steps=  571 RMS= 0.91050E-03 Markov E=    -405.5711841     t=   279920.7
Qu      71440 E=     -384.7513404037 steps=  955 RMS= 0.82425E-03 Markov E=    -405.3191211     t=   279924.7
Qu      71441 E=     -400.3335860837 steps=  581 RMS= 0.90461E-03 Markov E=    -405.3191211     t=   279926.9
Qu      71442 E=     -395.2252980494 steps=  794 RMS= 0.89396E-03 Markov E=    -405.3191211     t=   279930.2
Qu      71443 E=     -398.6658855396 steps=  517 RMS= 0.99032E-03 Markov E=    -405.3191211     t=   279932.0
Qu      71444 E=     -405.3191148327 steps=  421 RMS= 0.88240E-03 Markov E=    -405.3191211     t=   279933.3
Qu      71445 E=     -396.9957546905 steps=  620 RMS= 0.84381E-03 Markov E=    -405.3191148     t=   279935.5
Qu      71446 E=     -398.9343948533 steps=  499 RMS= 0.99226E-03 Markov E=    -405.3191148     t=   279937.2
Qu      71447 E=     -388.0296358702 steps=  726 RMS= 0.59451E-03 Markov E=    -405.3191148     t=   279940.0
Qu      71448 E=     -403.2285127389 steps=  682 RMS= 0.52324E-03 Markov E=    -405.3191148     t=   279942.6
Qu      71449 E=     -396.7539526179 steps=  611 RMS= 0.95126E-03 Markov E=    -405.3191148     t=   279944.9
Qu      71450 E=     -389.1262951220 steps=  802 RMS= 0.59170E-03 Markov E=    -405.3191148     t=   279948.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      71451 E=     -400.3927597333 steps=  556 RMS= 0.82070E-03 Markov E=    -405.3191148     t=   279950.2
Qu      71452 E=     -405.3191127458 steps=  398 RMS= 0.92806E-03 Markov E=    -405.3191148     t=   279951.4
Qu      71453 E=     -402.1959989218 steps=  558 RMS= 0.95396E-03 Markov E=    -405.3191127     t=   279953.4
Qu      71454 E=     -384.9590081248 steps=  753 RMS= 0.75399E-03 Markov E=    -405.3191127     t=   279956.6
Qu      71455 E=     -405.3190968920 steps=  505 RMS= 0.95189E-03 Markov E=    -405.3191127     t=   279958.3
Qu      71456 E=     -405.3186940897 steps=  664 RMS= 0.90666E-03 Markov E=    -405.3190969     t=   279961.0
Qu      71457 E=     -396.7511608059 steps=  680 RMS= 0.75747E-03 Markov E=    -405.3186941     t=   279963.7
Qu      71458 E=     -398.6658930266 steps=  633 RMS= 0.73837E-03 Markov E=    -405.3186941     t=   279966.1
Qu      71459 E=     -396.9955930586 steps=  597 RMS= 0.69218E-03 Markov E=    -405.3186941     t=   279968.3
Qu      71460 E=     -405.3191135989 steps=  441 RMS= 0.98779E-03 Markov E=    -405.3186941     t=   279969.7
Qu      71461 E=     -381.9089325100 steps=  577 RMS= 0.95664E-03 Markov E=    -405.3191136     t=   279971.9
Qu      71462 E=     -396.7337600968 steps=  655 RMS= 0.97172E-03 Markov E=    -405.3191136     t=   279974.5
Qu      71463 E=     -405.3191211909 steps=  488 RMS= 0.84108E-03 Markov E=    -405.3191136     t=   279976.2
Qu      71464 E=     -398.0611393129 steps=  704 RMS= 0.81257E-03 Markov E=    -405.3191212     t=   279979.0
Qu      71465 E=     -392.9030222428 steps=  522 RMS= 0.83547E-03 Markov E=    -405.3191212     t=   279980.8
Qu      71466 E=     -382.0335577536 steps=  689 RMS= 0.79290E-03 Markov E=    -405.3191212     t=   279983.6
Qu      71467 E=     -398.6603517555 steps=  696 RMS= 0.99818E-03 Markov E=    -405.3191212     t=   279986.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71468  did not converge
Qu      71468 E=   374293.9863425699 steps= 8722 RMS= 0.51610E-02 Markov E=    -405.3191212     t=   280035.6
Qu      71469 E=     -401.2793800789 steps=  423 RMS= 0.94955E-03 Markov E=    -405.3191212     t=   280037.0
Qu      71470 E=     -401.1513168670 steps=  463 RMS= 0.99195E-03 Markov E=    -405.3191212     t=   280038.5
Qu      71471 E=     -398.5042887836 steps=  495 RMS= 0.80664E-03 Markov E=    -405.3191212     t=   280040.2
Qu      71472 E=     -395.5883219838 steps=  744 RMS= 0.81735E-03 Markov E=    -405.3191212     t=   280043.3
Qu      71473 E=     -405.3190765071 steps=  438 RMS= 0.95614E-03 Markov E=    -405.3191212     t=   280044.7
Qu      71474 E=     1668.1976822420 steps=  884 RMS= 0.64143E-03 Markov E=    -405.3190765     t=   280048.6
Qu      71475 E=     -399.7629306853 steps=  662 RMS= 0.84163E-03 Markov E=    -405.3190765     t=   280051.3
Qu      71476 E=     -397.2959944066 steps=  720 RMS= 0.71452E-03 Markov E=    -405.3190765     t=   280054.2
Qu      71477 E=     -405.3190977615 steps=  375 RMS= 0.88078E-03 Markov E=    -405.3190765     t=   280055.3
Qu      71478 E=     -400.3094907977 steps=  565 RMS= 0.97851E-03 Markov E=    -405.3190978     t=   280057.4
Qu      71479 E=     -405.3191146612 steps=  630 RMS= 0.70979E-03 Markov E=    -405.3190978     t=   280059.9
WARNING - Quench   71480  did not converge
Qu      71480 E=   550023.0210861627 steps=10000 RMS=  2.4318     Markov E=    -405.3191147     t=   280116.0
Qu      71481 E=     -376.2112286876 steps=  970 RMS= 0.99753E-03 Markov E=    -405.3191147     t=   280120.4
Qu      71482 E=     -398.6360123546 steps=  777 RMS= 0.68883E-03 Markov E=    -405.3191147     t=   280123.6
Qu      71483 E=     -405.3190892730 steps=  696 RMS= 0.87256E-03 Markov E=    -405.3191147     t=   280126.4
Qu      71484 E=     -396.9120623796 steps=  872 RMS= 0.54452E-03 Markov E=    -405.3190893     t=   280130.1
Qu      71485 E=     -401.3277825999 steps=  590 RMS= 0.83702E-03 Markov E=    -405.3190893     t=   280132.3
Qu      71486 E=     -398.6363882967 steps= 1036 RMS= 0.70674E-03 Markov E=    -405.3190893     t=   280137.0
Qu      71487 E=     -394.9496711723 steps=  695 RMS= 0.88405E-03 Markov E=    -405.3190893     t=   280139.7
Qu      71488 E=     -398.6377370290 steps=  587 RMS= 0.79217E-03 Markov E=    -405.3190893     t=   280141.9
Qu      71489 E=     -405.3191115310 steps=  418 RMS= 0.82939E-03 Markov E=    -405.3190893     t=   280143.2
Qu      71490 E=     -397.4089983732 steps=  820 RMS= 0.70975E-03 Markov E=    -405.3191115     t=   280146.7
WARNING - Quench   71491  did not converge
Qu      71491 E=   559891.3222581039 steps=10000 RMS=  4.6089     Markov E=    -405.3191115     t=   280202.0
Qu      71492 E=     -395.5697008728 steps=  529 RMS= 0.95238E-03 Markov E=    -405.3191115     t=   280203.9
Qu      71493 E=     -396.0807810126 steps=  957 RMS= 0.85388E-03 Markov E=    -405.3191115     t=   280208.1
Qu      71494 E=     -405.3628692456 steps=  925 RMS= 0.98752E-03 Markov E=    -405.3191115     t=   280212.2
Qu      71495 E=     -398.6361806982 steps=  685 RMS= 0.97198E-03 Markov E=    -405.3628692     t=   280214.9
Qu      71496 E=     -405.3191026435 steps=  699 RMS= 0.90866E-03 Markov E=    -405.3628692     t=   280217.8
Qu      71497 E=     -405.3190822070 steps=  425 RMS= 0.99497E-03 Markov E=    -405.3191026     t=   280219.1
Qu      71498 E=     -405.3191152211 steps=  543 RMS= 0.87083E-03 Markov E=    -405.3190822     t=   280221.2
Qu      71499 E=     -405.3191133779 steps=  742 RMS= 0.59634E-03 Markov E=    -405.3191152     t=   280224.2
Qu      71500 E=     -405.3191294191 steps=  545 RMS= 0.93964E-03 Markov E=    -405.3191134     t=   280226.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      71501 E=     -390.1901009068 steps=  952 RMS= 0.72855E-03 Markov E=    -405.3191294     t=   280230.4
Qu      71502 E=     -396.3391611849 steps=  862 RMS= 0.88647E-03 Markov E=    -405.3191294     t=   280234.1
WARNING - Quench   71503  did not converge
Qu      71503 E=   559872.3699239944 steps=10000 RMS= 0.55724E-01 Markov E=    -405.3191294     t=   280290.7
Qu      71504 E=   145946.4111265240 steps= 4741 RMS= 0.96079E-03 Markov E=    -405.3191294     t=   280316.1
Qu      71505 E=     -367.5538214485 steps=  975 RMS= 0.99254E-03 Markov E=    -405.3191294     t=   280320.3
Qu      71506 E=   147539.4879632901 steps= 5385 RMS= 0.92270E-03 Markov E=    -405.3191294     t=   280349.8
Qu      71507 E=     -398.6377584955 steps=  864 RMS= 0.69650E-03 Markov E=    -405.3191294     t=   280353.5
Qu      71508 E=     -395.5646810247 steps=  853 RMS= 0.66197E-03 Markov E=    -405.3191294     t=   280357.1
Qu      71509 E=     -387.9050599434 steps=  646 RMS= 0.74238E-03 Markov E=    -405.3191294     t=   280359.6
Qu      71510 E=     -405.3191104172 steps=  445 RMS= 0.87950E-03 Markov E=    -405.3191294     t=   280361.0
Qu      71511 E=     -394.2820773452 steps=  900 RMS= 0.63204E-03 Markov E=    -405.3191104     t=   280364.9
Qu      71512 E=     -398.6329675003 steps=  680 RMS= 0.97004E-03 Markov E=    -405.3191104     t=   280367.7
Qu      71513 E=     -386.7277233291 steps=  801 RMS= 0.95902E-03 Markov E=    -405.3191104     t=   280370.8
Qu      71514 E=     -398.6659226202 steps=  562 RMS= 0.75581E-03 Markov E=    -405.3191104     t=   280372.9
Qu      71515 E=     -400.1424196510 steps=  539 RMS= 0.90691E-03 Markov E=    -405.3191104     t=   280374.8
Qu      71516 E=     -405.3191214654 steps=  545 RMS= 0.83897E-03 Markov E=    -405.3191104     t=   280376.9
Qu      71517 E=     -405.3191229873 steps=  549 RMS= 0.85751E-03 Markov E=    -405.3191215     t=   280378.9
Qu      71518 E=     -398.6658534842 steps=  486 RMS= 0.92176E-03 Markov E=    -405.3191230     t=   280380.5
Qu      71519 E=     -398.6363439536 steps=  823 RMS= 0.87722E-03 Markov E=    -405.3191230     t=   280383.9
WARNING - Quench   71520  did not converge
Qu      71520 E=  1037895.8847555950 steps=10000 RMS=  9.9642     Markov E=    -405.3191230     t=   280440.3
Qu      71521 E=     -405.3863447821 steps=  479 RMS= 0.90302E-03 Markov E=    -405.3191230     t=   280441.9
Qu      71522 E=     -405.3863482012 steps=  431 RMS= 0.75005E-03 Markov E=    -405.3863448     t=   280443.3
Qu      71523 E=     -396.5597553672 steps=  513 RMS= 0.86846E-03 Markov E=    -405.3863482     t=   280445.1
Qu      71524 E=     -402.1211161223 steps=  822 RMS= 0.73617E-03 Markov E=    -405.3863482     t=   280448.5
Qu      71525 E=     -380.4610867933 steps=  968 RMS= 0.96937E-03 Markov E=    -405.3863482     t=   280452.6
Qu      71526 E=     -396.0512616934 steps=  868 RMS= 0.68760E-03 Markov E=    -405.3863482     t=   280456.3
Qu      71527 E=     -401.4158723968 steps=  510 RMS= 0.91270E-03 Markov E=    -405.3863482     t=   280458.1
Qu      71528 E=     -400.2576628777 steps=  884 RMS= 0.63491E-03 Markov E=    -401.4158724     t=   280461.9
Qu      71529 E=     -400.2576975938 steps=  664 RMS= 0.99822E-03 Markov E=    -401.4158724     t=   280464.5
Qu      71530 E=     -390.3453393426 steps=  715 RMS= 0.89996E-03 Markov E=    -400.2576976     t=   280467.3
Qu      71531 E=     -393.8326502914 steps=  667 RMS= 0.56304E-03 Markov E=    -400.2576976     t=   280469.9
Qu      71532 E=     -400.3600460875 steps=  724 RMS= 0.82921E-03 Markov E=    -400.2576976     t=   280472.9
Qu      71533 E=     -405.4815364072 steps=  697 RMS= 0.93119E-03 Markov E=    -400.3600461     t=   280475.6
Qu      71534 E=     -406.4807230640 steps=  501 RMS= 0.95777E-03 Markov E=    -405.4815364     t=   280477.4
Qu      71535 E=     -400.2106238415 steps=  652 RMS= 0.92916E-03 Markov E=    -406.4807231     t=   280479.9
Qu      71536 E=     -403.1238375278 steps=  480 RMS= 0.96898E-03 Markov E=    -406.4807231     t=   280481.5
Qu      71537 E=     -406.5856959230 steps=  607 RMS= 0.97145E-03 Markov E=    -406.4807231     t=   280483.8
Qu      71538 E=     -407.4288483997 steps=  786 RMS= 0.93895E-03 Markov E=    -406.5856959     t=   280487.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71539  did not converge
Qu      71539 E=   561494.7301183756 steps= 8104 RMS= 0.33867E-02 Markov E=    -407.4288484     t=   280532.3
Qu      71540 E=     -402.3681281012 steps=  591 RMS= 0.97735E-03 Markov E=    -407.4288484     t=   280534.5
Qu      71541 E=     -400.8639512601 steps=  750 RMS= 0.92455E-03 Markov E=    -407.4288484     t=   280537.7
Qu      71542 E=     -390.5732304910 steps=  614 RMS= 0.94665E-03 Markov E=    -407.4288484     t=   280539.9
Qu      71543 E=     -405.4803156381 steps=  647 RMS= 0.92297E-03 Markov E=    -407.4288484     t=   280542.5
Qu      71544 E=     -405.4803245481 steps=  930 RMS= 0.82066E-03 Markov E=    -405.4803156     t=   280546.7
Qu      71545 E=     -378.5274964752 steps=  698 RMS= 0.95368E-03 Markov E=    -405.4803245     t=   280549.5
Qu      71546 E=     -406.2310947034 steps=  639 RMS= 0.97909E-03 Markov E=    -405.4803245     t=   280552.0
Qu      71547 E=     -396.0518705106 steps=  775 RMS= 0.85498E-03 Markov E=    -406.2310947     t=   280555.3
Qu      71548 E=     -400.3316468839 steps=  684 RMS= 0.95254E-03 Markov E=    -406.2310947     t=   280557.9
Qu      71549 E=     -401.9960413751 steps=  778 RMS= 0.91530E-03 Markov E=    -406.2310947     t=   280561.2
Qu      71550 E=     -406.2310878951 steps=  455 RMS= 0.91510E-03 Markov E=    -406.2310947     t=   280562.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      71551 E=     -402.2217221578 steps=  481 RMS= 0.97377E-03 Markov E=    -406.2310879     t=   280564.3
Qu      71552 E=     -406.4806987328 steps=  389 RMS= 0.96385E-03 Markov E=    -406.2310879     t=   280565.5
Qu      71553 E=     -399.9000277306 steps=  887 RMS= 0.96158E-03 Markov E=    -406.4806987     t=   280569.3
Qu      71554 E=     -392.2008020924 steps=  540 RMS= 0.91113E-03 Markov E=    -406.4806987     t=   280571.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71555  did not converge
Qu      71555 E=     -400.3446783172 steps=  992 RMS= 0.36712E-02 Markov E=    -406.4806987     t=   280575.6
Qu      71556 E=     -403.6145694426 steps=  579 RMS= 0.91407E-03 Markov E=    -406.4806987     t=   280577.8
Qu      71557 E=     -406.4807308977 steps=  670 RMS= 0.84282E-03 Markov E=    -406.4806987     t=   280580.5
Qu      71558 E=     -393.5007789243 steps=  775 RMS= 0.75560E-03 Markov E=    -406.4807309     t=   280583.8
Qu      71559 E=     2094.6344718401 steps=  836 RMS= 0.84262E-03 Markov E=    -406.4807309     t=   280587.4
Qu      71560 E=     -406.4815594413 steps=  669 RMS= 0.97773E-03 Markov E=    -406.4807309     t=   280590.1
Qu      71561 E=     -318.2787322861 steps=  718 RMS= 0.97442E-03 Markov E=    -406.4815594     t=   280593.1
Qu      71562 E=     -383.0175576620 steps=  640 RMS= 0.99755E-03 Markov E=    -406.4815594     t=   280595.7
Qu      71563 E=     -400.5825346944 steps=  826 RMS= 0.62944E-03 Markov E=    -406.4815594     t=   280599.2
Qu      71564 E=   148716.6563707427 steps= 5562 RMS= 0.93182E-03 Markov E=    -406.4815594     t=   280629.9
Qu      71565 E=     -397.0157184401 steps=  828 RMS= 0.43575E-03 Markov E=    -406.4815594     t=   280633.4
Qu      71566 E=     -398.4333661622 steps=  753 RMS= 0.91845E-03 Markov E=    -406.4815594     t=   280636.5
Qu      71567 E=     -393.0177145743 steps=  450 RMS= 0.77882E-03 Markov E=    -406.4815594     t=   280637.9
Qu      71568 E=     -406.4031802730 steps=  770 RMS= 0.98730E-03 Markov E=    -406.4815594     t=   280641.0
Qu      71569 E=     -401.7897027249 steps=  949 RMS= 0.53919E-03 Markov E=    -406.4031803     t=   280645.2
Qu      71570 E=     -398.6309484459 steps=  693 RMS= 0.79469E-03 Markov E=    -406.4031803     t=   280647.9
Qu      71571 E=     -398.9467710221 steps=  552 RMS= 0.97339E-03 Markov E=    -406.4031803     t=   280649.9
Qu      71572 E=     -406.4807383759 steps= 1361 RMS= 0.85559E-03 Markov E=    -406.4031803     t=   280656.2
Qu      71573 E=     -396.9824325080 steps=  845 RMS= 0.94484E-03 Markov E=    -406.4807384     t=   280659.7
Qu      71574 E=     -406.4806581827 steps=  390 RMS= 0.96095E-03 Markov E=    -406.4807384     t=   280660.9
Qu      71575 E=     -406.4807335878 steps=  432 RMS= 0.94041E-03 Markov E=    -406.4806582     t=   280662.2
Qu      71576 E=     -380.3718023418 steps=  633 RMS= 0.85925E-03 Markov E=    -406.4807336     t=   280664.7
Qu      71577 E=     -406.5035984111 steps=  715 RMS= 0.89382E-03 Markov E=    -406.4807336     t=   280667.6
Qu      71578 E=     -400.3461599060 steps=  762 RMS= 0.84010E-03 Markov E=    -406.5035984     t=   280670.7
Qu      71579 E=     -406.3227694827 steps=  707 RMS= 0.85942E-03 Markov E=    -406.5035984     t=   280673.5
Qu      71580 E=     -402.0449355247 steps=  713 RMS= 0.93702E-03 Markov E=    -406.3227695     t=   280676.3
Qu      71581 E=     -397.7047831371 steps= 1096 RMS= 0.76107E-03 Markov E=    -406.3227695     t=   280681.4
Qu      71582 E=     -398.1288061835 steps=  922 RMS= 0.78502E-03 Markov E=    -406.3227695     t=   280685.3
Qu      71583 E=     -400.6459987977 steps=  671 RMS= 0.99099E-03 Markov E=    -398.1288062     t=   280687.9
Qu      71584 E=     2981.7150158595 steps=  951 RMS= 0.63230E-03 Markov E=    -400.6459988     t=   280692.2
Qu      71585 E=     -403.5968014705 steps=  890 RMS= 0.46795E-03 Markov E=    -400.6459988     t=   280696.1
Qu      71586 E=     2994.7196757772 steps=  580 RMS= 0.98791E-03 Markov E=    -403.5968015     t=   280698.2
Qu      71587 E=     -399.4873411292 steps=  853 RMS= 0.66215E-03 Markov E=    -403.5968015     t=   280702.0
Qu      71588 E=     -388.5241020114 steps=  556 RMS= 0.93314E-03 Markov E=    -403.5968015     t=   280704.0
Qu      71589 E=     2969.8418241963 steps= 1180 RMS= 0.45716E-03 Markov E=    -403.5968015     t=   280709.6
Qu      71590 E=     -400.1552617915 steps=  448 RMS= 0.95462E-03 Markov E=    -403.5968015     t=   280711.1
Qu      71591 E=     -395.0312265049 steps=  980 RMS= 0.89787E-03 Markov E=    -400.1552618     t=   280715.4
Qu      71592 E=     -398.0144207413 steps=  628 RMS= 0.96944E-03 Markov E=    -400.1552618     t=   280717.9
Qu      71593 E=     -401.1978510947 steps=  934 RMS= 0.59945E-03 Markov E=    -400.1552618     t=   280721.9
Qu      71594 E=     -401.1987897289 steps=  620 RMS= 0.94331E-03 Markov E=    -401.1978511     t=   280724.2
Qu      71595 E=     -400.6818719067 steps=  601 RMS= 0.92159E-03 Markov E=    -401.1987897     t=   280726.5
Qu      71596 E=     -367.9557131590 steps=  953 RMS= 0.93539E-03 Markov E=    -400.6818719     t=   280730.7
Qu      71597 E=     -388.7447689523 steps=  794 RMS= 0.88535E-03 Markov E=    -400.6818719     t=   280733.8
Qu      71598 E=     -391.8617058181 steps=  732 RMS= 0.65868E-03 Markov E=    -400.6818719     t=   280736.8
Qu      71599 E=     -389.7797662303 steps=  454 RMS= 0.72952E-03 Markov E=    -400.6818719     t=   280738.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71600  did not converge
Qu      71600 E=   390714.2604477215 steps= 7745 RMS= 0.50065E-02 Markov E=    -400.6818719     t=   280781.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      71601 E=     -397.3432486396 steps=  840 RMS= 0.92937E-03 Markov E=    -400.6818719     t=   280785.0
Qu      71602 E=     -395.9605383573 steps=  860 RMS= 0.79154E-03 Markov E=    -400.6818719     t=   280788.5
Qu      71603 E=     -395.5813930090 steps=  928 RMS= 0.89142E-03 Markov E=    -400.6818719     t=   280792.4
Qu      71604 E=     -395.2517741289 steps=  733 RMS= 0.62594E-03 Markov E=    -400.6818719     t=   280795.5
Qu      71605 E=     -401.1977368839 steps=  480 RMS= 0.99740E-03 Markov E=    -400.6818719     t=   280797.1
Qu      71606 E=     -396.5308491289 steps=  685 RMS= 0.78318E-03 Markov E=    -401.1977369     t=   280799.9
Qu      71607 E=     -400.6824846071 steps=  850 RMS= 0.85090E-03 Markov E=    -401.1977369     t=   280803.6
Qu      71608 E=     -388.8280459599 steps=  900 RMS= 0.98427E-03 Markov E=    -400.6824846     t=   280807.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71609  did not converge
Qu      71609 E=  1261695.1492661260 steps= 9783 RMS= 0.33383E-01 Markov E=    -400.6824846     t=   280862.7
Qu      71610 E=     -401.9478390028 steps=  754 RMS= 0.95103E-03 Markov E=    -400.6824846     t=   280865.9
Qu      71611 E=     3243.0150443730 steps=  931 RMS= 0.97449E-03 Markov E=    -401.9478390     t=   280870.0
Qu      71612 E=     -382.4764645574 steps= 1066 RMS= 0.98103E-03 Markov E=    -401.9478390     t=   280874.8
Qu      71613 E=     -401.3061162505 steps=  969 RMS= 0.92259E-03 Markov E=    -401.9478390     t=   280879.0
Qu      71614 E=     -397.9343364555 steps=  705 RMS= 0.82694E-03 Markov E=    -401.9478390     t=   280881.8
Qu      71615 E=     -403.4375827046 steps=  558 RMS= 0.96077E-03 Markov E=    -401.9478390     t=   280883.9
Qu      71616 E=     -405.6518050292 steps=  471 RMS= 0.94525E-03 Markov E=    -403.4375827     t=   280885.4
Qu      71617 E=     -405.6517933641 steps=  639 RMS= 0.97887E-03 Markov E=    -405.6518050     t=   280887.9
Qu      71618 E=     -394.8372600946 steps=  681 RMS= 0.99908E-03 Markov E=    -405.6517934     t=   280890.7
Qu      71619 E=     -400.0255339284 steps=  991 RMS= 0.46802E-03 Markov E=    -405.6517934     t=   280895.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71620  did not converge
Qu      71620 E=     6945.6177073497 steps=  997 RMS= 0.33381     Markov E=    -405.6517934     t=   280899.5
Qu      71621 E=     -392.2602707724 steps=  631 RMS= 0.91845E-03 Markov E=    -405.6517934     t=   280901.9
Qu      71622 E=     -404.3480414597 steps=  747 RMS= 0.61882E-03 Markov E=    -405.6517934     t=   280905.0
WARNING - Quench   71623  did not converge
Qu      71623 E= 12505292.3711756600 steps=10000 RMS=  6.7459     Markov E=    -405.6517934     t=   280962.0
Qu      71624 E=     -403.8570328477 steps=  667 RMS= 0.79706E-03 Markov E=    -405.6517934     t=   280964.6
Qu      71625 E=     -398.0197295664 steps=  673 RMS= 0.67124E-03 Markov E=    -405.6517934     t=   280967.3
Qu      71626 E=     -405.6518042609 steps=  462 RMS= 0.93875E-03 Markov E=    -405.6517934     t=   280968.9
Qu      71627 E=     3315.8315219243 steps=  779 RMS= 0.55812E-03 Markov E=    -405.6518043     t=   280972.2
Qu      71628 E=     3313.3238880303 steps=  602 RMS= 0.74550E-03 Markov E=    -405.6518043     t=   280974.4
Qu      71629 E=     -404.1981245508 steps=  485 RMS= 0.96860E-03 Markov E=    -405.6518043     t=   280976.1
Qu      71630 E=     -391.7473899637 steps=  791 RMS= 0.99391E-03 Markov E=    -405.6518043     t=   280979.5
Qu      71631 E=     -396.4179006082 steps=  888 RMS= 0.89568E-03 Markov E=    -405.6518043     t=   280983.2
Qu      71632 E=     -386.0041632316 steps=  613 RMS= 0.91035E-03 Markov E=    -405.6518043     t=   280985.5
Qu      71633 E=     -390.1943801008 steps=  746 RMS= 0.97034E-03 Markov E=    -405.6518043     t=   280988.7
Qu      71634 E=     -403.8611145757 steps=  388 RMS= 0.99555E-03 Markov E=    -405.6518043     t=   280989.9
Qu      71635 E=     -390.3110491120 steps=  783 RMS= 0.89147E-03 Markov E=    -405.6518043     t=   280993.1
Qu      71636 E=     -403.0957825016 steps=  811 RMS= 0.94365E-03 Markov E=    -405.6518043     t=   280996.7
Qu      71637 E=     -398.4953820177 steps=  618 RMS= 0.84200E-03 Markov E=    -405.6518043     t=   280999.1
Qu      71638 E=     -398.6183708296 steps=  817 RMS= 0.83259E-03 Markov E=    -405.6518043     t=   281002.7
Qu      71639 E=     -405.6452749608 steps=  791 RMS= 0.71288E-03 Markov E=    -405.6518043     t=   281006.0
Qu      71640 E=     -401.2324492178 steps=  719 RMS= 0.89151E-03 Markov E=    -405.6452750     t=   281009.0
Qu      71641 E=     -405.6518063408 steps=  485 RMS= 0.94108E-03 Markov E=    -405.6452750     t=   281010.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71642  did not converge
Qu      71642 E=     -397.5391082685 steps=  977 RMS= 0.55894     Markov E=    -405.6518063     t=   281014.8
Qu      71643 E=     -401.3530538172 steps=  442 RMS= 0.98539E-03 Markov E=    -405.6518063     t=   281016.2
Qu      71644 E=     -395.4795299781 steps=  791 RMS= 0.62183E-03 Markov E=    -401.3530538     t=   281019.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71645  did not converge
Qu      71645 E=   750229.0114400734 steps= 8703 RMS= 0.97448E-02 Markov E=    -401.3530538     t=   281068.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71646  did not converge
Qu      71646 E=   414873.9789286774 steps= 7654 RMS= 0.11410E-01 Markov E=    -401.3530538     t=   281111.6
Qu      71647 E=     -402.8427912155 steps=  488 RMS= 0.85234E-03 Markov E=    -401.3530538     t=   281113.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71648  did not converge
Qu      71648 E=   151450.2786040716 steps=  210 RMS=  82.013     Markov E=    -402.8427912     t=   281114.4
TRP   9 in SEG  1 has undergone CA inversion. IICD=    95
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      71649 E=     -402.8500499889 steps=  513 RMS= 0.99271E-03 Markov E=    -402.8427912     t=   281116.2
Qu      71650 E=     -395.8256930715 steps=  640 RMS= 0.79799E-03 Markov E=    -402.8500500     t=   281118.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      71651 E=     -401.4420861183 steps=  726 RMS= 0.96635E-03 Markov E=    -402.8500500     t=   281121.6
Qu      71652 E=     -386.3520873747 steps= 1125 RMS= 0.67877E-03 Markov E=    -401.4420861     t=   281126.9
Qu      71653 E=     -388.3445232876 steps=  865 RMS= 0.89176E-03 Markov E=    -401.4420861     t=   281130.5
Qu      71654 E=     -391.2951417124 steps=  703 RMS= 0.82084E-03 Markov E=    -401.4420861     t=   281133.3
Qu      71655 E=     3280.7073349825 steps=  925 RMS= 0.88002E-03 Markov E=    -401.4420861     t=   281137.4
newres> Moving current best minimum to position      7 in the AVOID list E=    -412.2945040    
newres> Energy has not improved since step    66654 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      71656 E=     -402.2676044517 steps=  466 RMS= 0.79179E-03 Markov E=    -401.3826840     t=   281140.4
Qu      71657 E=     -402.2676741555 steps=  616 RMS= 0.93028E-03 Markov E=    -402.2676045     t=   281142.7
Qu      71658 E=     -405.8061786893 steps=  563 RMS= 0.90733E-03 Markov E=    -402.2676742     t=   281144.8
Qu      71659 E=     -405.5562337856 steps=  491 RMS= 0.71271E-03 Markov E=    -405.8061787     t=   281146.4
Qu      71660 E=     -388.6271065347 steps=  691 RMS= 0.89345E-03 Markov E=    -405.5562338     t=   281149.2
Qu      71661 E=     -405.5651769012 steps=  716 RMS= 0.95294E-03 Markov E=    -405.5562338     t=   281152.0
Qu      71662 E=     -404.3958229237 steps=  609 RMS= 0.62866E-03 Markov E=    -405.5651769     t=   281154.4
Qu      71663 E=     -390.4711437016 steps=  505 RMS= 0.89981E-03 Markov E=    -404.3958229     t=   281156.2
Qu      71664 E=     -379.2069836376 steps= 1023 RMS= 0.92234E-03 Markov E=    -404.3958229     t=   281160.6
Qu      71665 E=     -404.3487274790 steps=  692 RMS= 0.92477E-03 Markov E=    -404.3958229     t=   281163.4
Qu      71666 E=     -386.4156879394 steps=  664 RMS= 0.71428E-03 Markov E=    -404.3487275     t=   281165.9
Qu      71667 E=   148941.6115591617 steps= 6088 RMS= 0.55426E-03 Markov E=    -404.3487275     t=   281198.7
WARNING - Quench   71668  did not converge
Qu      71668 E=   415160.2234136534 steps=10000 RMS= 0.55750E-01 Markov E=    -404.3487275     t=   281253.6
Qu      71669 E=     -383.5769206611 steps=  732 RMS= 0.83008E-03 Markov E=    -404.3487275     t=   281256.5
Qu      71670 E=     -404.3958428595 steps=  665 RMS= 0.68235E-03 Markov E=    -404.3487275     t=   281259.1
WARNING - Quench   71671  did not converge
Qu      71671 E=   600911.5711906964 steps=10000 RMS= 0.30351E-01 Markov E=    -404.3958429     t=   281313.9
Qu      71672 E=     -379.8152289114 steps=  767 RMS= 0.93181E-03 Markov E=    -404.3958429     t=   281317.1
Qu      71673 E=     -404.3958472058 steps=  461 RMS= 0.86561E-03 Markov E=    -404.3958429     t=   281318.6
Qu      71674 E=     -401.0514027220 steps=  698 RMS= 0.99955E-03 Markov E=    -404.3958472     t=   281321.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71675  did not converge
Qu      71675 E=   426573.7442740002 steps= 6733 RMS= 0.77868E-02 Markov E=    -404.3958472     t=   281358.4
Qu      71676 E=     -404.3958210720 steps=  343 RMS= 0.99282E-03 Markov E=    -404.3958472     t=   281359.3
Qu      71677 E=     -389.7705747053 steps=  760 RMS= 0.90955E-03 Markov E=    -404.3958211     t=   281362.4
Qu      71678 E=     -404.3958421407 steps=  507 RMS= 0.94362E-03 Markov E=    -404.3958211     t=   281364.1
Qu      71679 E=     -393.6295921097 steps=  523 RMS= 0.94964E-03 Markov E=    -404.3958421     t=   281365.9
Qu      71680 E=     -397.4608970454 steps=  912 RMS= 0.59964E-03 Markov E=    -404.3958421     t=   281369.7
Qu      71681 E=     -404.3957953399 steps=  796 RMS= 0.78481E-03 Markov E=    -404.3958421     t=   281373.0
Qu      71682 E=     -402.8184775167 steps=  695 RMS= 0.77485E-03 Markov E=    -404.3957953     t=   281375.8
Qu      71683 E=     -399.8532410206 steps=  842 RMS= 0.98964E-03 Markov E=    -404.3957953     t=   281379.2
Qu      71684 E=     -399.6148597905 steps=  721 RMS= 0.85323E-03 Markov E=    -404.3957953     t=   281382.1
Qu      71685 E=     -400.0294353682 steps=  856 RMS= 0.74217E-03 Markov E=    -404.3957953     t=   281385.6
Qu      71686 E=     -405.5562103497 steps=  880 RMS= 0.80478E-03 Markov E=    -404.3957953     t=   281389.3
Qu      71687 E=     -400.7459420730 steps=  490 RMS= 0.59639E-03 Markov E=    -405.5562103     t=   281390.9
Qu      71688 E=     -403.7510001989 steps=  455 RMS= 0.92695E-03 Markov E=    -405.5562103     t=   281392.4
Qu      71689 E=     -405.5567105912 steps=  651 RMS= 0.98002E-03 Markov E=    -405.5562103     t=   281394.8
Qu      71690 E=     -386.5459182782 steps=  474 RMS= 0.90066E-03 Markov E=    -405.5567106     t=   281396.4
Qu      71691 E=     -389.7926004166 steps=  442 RMS= 0.99901E-03 Markov E=    -405.5567106     t=   281397.8
Qu      71692 E=     3279.0062756611 steps=  900 RMS= 0.93495E-03 Markov E=    -405.5567106     t=   281401.5
Qu      71693 E=     -400.1416907379 steps=  783 RMS= 0.84505E-03 Markov E=    -405.5567106     t=   281404.5
Qu      71694 E=     -405.5561962585 steps=  510 RMS= 0.88146E-03 Markov E=    -405.5567106     t=   281406.3
Qu      71695 E=     -403.9230657544 steps=  667 RMS= 0.93908E-03 Markov E=    -405.5561963     t=   281408.8
Qu      71696 E=     -403.7509959528 steps=  398 RMS= 0.88846E-03 Markov E=    -403.9230658     t=   281410.0
Qu      71697 E=     1917.4230834314 steps= 1194 RMS= 0.86585E-03 Markov E=    -403.7509960     t=   281415.2
Qu      71698 E=     -394.4682283332 steps=  716 RMS= 0.84172E-03 Markov E=    -403.7509960     t=   281418.0
Qu      71699 E=     -405.5570545742 steps=  652 RMS= 0.92900E-03 Markov E=    -403.7509960     t=   281420.5
Qu      71700 E=     3261.5661712008 steps= 1152 RMS= 0.69413E-03 Markov E=    -405.5570546     t=   281425.7
Acceptance ratio for previous     50 steps=  0.4130  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      71701 E=     -402.5767479418 steps=  766 RMS= 0.65739E-03 Markov E=    -405.5570546     t=   281428.9
Qu      71702 E=     -398.7969001098 steps=  774 RMS= 0.93000E-03 Markov E=    -402.5767479     t=   281431.9
Qu      71703 E=     -403.7034011303 steps=  721 RMS= 0.85418E-03 Markov E=    -402.5767479     t=   281434.8
Qu      71704 E=     -397.8370253058 steps=  491 RMS= 0.76444E-03 Markov E=    -403.7034011     t=   281436.5
Qu      71705 E=     -401.6670095452 steps=  613 RMS= 0.95168E-03 Markov E=    -403.7034011     t=   281438.8
Qu      71706 E=     -393.3940049347 steps=  625 RMS= 0.85617E-03 Markov E=    -403.7034011     t=   281441.2
Qu      71707 E=     -401.6668316113 steps=  471 RMS= 0.88111E-03 Markov E=    -403.7034011     t=   281442.7
Qu      71708 E=     -401.6777248910 steps=  765 RMS= 0.67822E-03 Markov E=    -401.6668316     t=   281445.8
Qu      71709 E=     -404.4198163807 steps=  475 RMS= 0.78028E-03 Markov E=    -401.6777249     t=   281447.4
Qu      71710 E=     -395.6401859782 steps=  639 RMS= 0.87250E-03 Markov E=    -404.4198164     t=   281449.8
Qu      71711 E=     -385.1430005816 steps=  734 RMS= 0.61846E-03 Markov E=    -404.4198164     t=   281452.7
Qu      71712 E=     -401.6670339026 steps=  569 RMS= 0.94452E-03 Markov E=    -404.4198164     t=   281454.8
Qu      71713 E=     -404.4198091885 steps=  483 RMS= 0.91994E-03 Markov E=    -404.4198164     t=   281456.4
Qu      71714 E=     -401.6670538149 steps=  777 RMS= 0.97155E-03 Markov E=    -404.4198092     t=   281459.6
Qu      71715 E=     -385.2462108608 steps=  570 RMS= 0.94246E-03 Markov E=    -401.6670538     t=   281461.6
Qu      71716 E=     -401.6670707688 steps=  599 RMS= 0.58243E-03 Markov E=    -401.6670538     t=   281463.8
Qu      71717 E=     -402.3332421807 steps=  666 RMS= 0.95956E-03 Markov E=    -401.6670708     t=   281466.4
Qu      71718 E=     -402.9082328782 steps=  696 RMS= 0.78938E-03 Markov E=    -402.3332422     t=   281469.2
Qu      71719 E=     -399.1643589140 steps=  712 RMS= 0.75555E-03 Markov E=    -402.9082329     t=   281472.0
Qu      71720 E=     -396.1565617750 steps=  620 RMS= 0.93734E-03 Markov E=    -402.9082329     t=   281474.3
Qu      71721 E=     -402.9084117685 steps=  451 RMS= 0.83443E-03 Markov E=    -402.9082329     t=   281475.7
Qu      71722 E=     -402.3605623077 steps=  665 RMS= 0.92870E-03 Markov E=    -402.9084118     t=   281478.3
Qu      71723 E=     -401.8761366786 steps=  870 RMS= 0.86151E-03 Markov E=    -402.3605623     t=   281481.8
Qu      71724 E=     -388.9096049593 steps=  835 RMS= 0.91004E-03 Markov E=    -401.8761367     t=   281485.3
WARNING - Quench   71725  did not converge
Qu      71725 E=  1642256.4493801800 steps=10000 RMS=  7.8694     Markov E=    -401.8761367     t=   281539.7
Qu      71726 E=     -403.4805339185 steps=  982 RMS= 0.91058E-03 Markov E=    -401.8761367     t=   281544.1
Qu      71727 E=     -394.2329848646 steps=  767 RMS= 0.57425E-03 Markov E=    -403.4805339     t=   281547.1
Qu      71728 E=     -401.9009834004 steps=  411 RMS= 0.89184E-03 Markov E=    -403.4805339     t=   281548.4
Qu      71729 E=     -403.7146166060 steps=  787 RMS= 0.95894E-03 Markov E=    -403.4805339     t=   281551.6
Qu      71730 E=     -387.0658127751 steps=  737 RMS= 0.88918E-03 Markov E=    -403.7146166     t=   281554.3
Qu      71731 E=     -403.4804599461 steps=  398 RMS= 0.95095E-03 Markov E=    -403.7146166     t=   281555.5
Qu      71732 E=     -391.3241460521 steps=  450 RMS= 0.96212E-03 Markov E=    -403.4804599     t=   281557.0
Qu      71733 E=     -393.8105412203 steps=  928 RMS= 0.99859E-03 Markov E=    -403.4804599     t=   281560.6
Qu      71734 E=     -397.1904661638 steps=  701 RMS= 0.75014E-03 Markov E=    -403.4804599     t=   281563.3
Qu      71735 E=     -403.5042394574 steps=  885 RMS= 0.92257E-03 Markov E=    -403.4804599     t=   281567.0
Qu      71736 E=     -397.0508188788 steps=  663 RMS= 0.75606E-03 Markov E=    -403.5042395     t=   281569.5
Qu      71737 E=     -401.9549652016 steps=  668 RMS= 0.99041E-03 Markov E=    -403.5042395     t=   281572.1
Qu      71738 E=     -392.1219650099 steps=  518 RMS= 0.84404E-03 Markov E=    -401.9549652     t=   281573.7
Qu      71739 E=     -393.9453939834 steps=  782 RMS= 0.98849E-03 Markov E=    -401.9549652     t=   281576.9
Qu      71740 E=     -392.2597011051 steps=  876 RMS= 0.87165E-03 Markov E=    -401.9549652     t=   281580.4
Qu      71741 E=   149396.7600229275 steps= 5565 RMS= 0.80836E-03 Markov E=    -401.9549652     t=   281610.3
Qu      71742 E=     -401.9789136952 steps=  620 RMS= 0.84116E-03 Markov E=    -401.9549652     t=   281612.6
Qu      71743 E=     -397.7858936743 steps=  806 RMS= 0.99009E-03 Markov E=    -401.9789137     t=   281615.8
Qu      71744 E=     -390.7600879596 steps=  814 RMS= 0.87695E-03 Markov E=    -401.9789137     t=   281619.3
Qu      71745 E=     -401.9549904327 steps=  506 RMS= 0.93115E-03 Markov E=    -401.9789137     t=   281621.0
Qu      71746 E=     -390.3400228993 steps=  804 RMS= 0.77802E-03 Markov E=    -401.9549904     t=   281624.2
Qu      71747 E=     -386.0883748423 steps=  821 RMS= 0.94520E-03 Markov E=    -401.9549904     t=   281627.5
Qu      71748 E=     6469.6249099852 steps=  824 RMS= 0.86606E-03 Markov E=    -401.9549904     t=   281631.0
Qu      71749 E=     -401.9549997948 steps=  494 RMS= 0.55692E-03 Markov E=    -401.9549904     t=   281632.6
Qu      71750 E=     -401.9550055488 steps=  511 RMS= 0.99281E-03 Markov E=    -401.9549998     t=   281634.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71751  did not converge
Qu      71751 E=     -380.4421691393 steps=  996 RMS= 0.58773E-02 Markov E=    -401.9550055     t=   281638.6
Qu      71752 E=     -399.9464460479 steps=  392 RMS= 0.76584E-03 Markov E=    -401.9550055     t=   281639.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71753  did not converge
Qu      71753 E=     -391.0442977291 steps=  990 RMS= 0.89065E-02 Markov E=    -399.9464460     t=   281644.2
Qu      71754 E=     -398.6629858533 steps=  703 RMS= 0.89513E-03 Markov E=    -399.9464460     t=   281647.0
Qu      71755 E=     -400.7693330904 steps=  701 RMS= 0.99760E-03 Markov E=    -398.6629859     t=   281649.8
Qu      71756 E=     -399.8250150111 steps=  400 RMS= 0.98817E-03 Markov E=    -400.7693331     t=   281651.0
Qu      71757 E=     -388.1058001802 steps=  890 RMS= 0.88431E-03 Markov E=    -400.7693331     t=   281654.7
Qu      71758 E=     -392.5316617079 steps=  723 RMS= 0.91090E-03 Markov E=    -400.7693331     t=   281657.5
Qu      71759 E=     -400.7971439076 steps=  943 RMS= 0.99707E-03 Markov E=    -400.7693331     t=   281661.6
Qu      71760 E=     -393.4136403462 steps=  787 RMS= 0.71176E-03 Markov E=    -400.7971439     t=   281664.8
Qu      71761 E=     -388.0814073226 steps=  548 RMS= 0.96148E-03 Markov E=    -400.7971439     t=   281666.7
Qu      71762 E=     -384.4162452337 steps=  740 RMS= 0.91250E-03 Markov E=    -400.7971439     t=   281669.7
Qu      71763 E=     -400.7668161726 steps=  410 RMS= 0.94267E-03 Markov E=    -400.7971439     t=   281670.9
Qu      71764 E=     -391.0846968108 steps=  593 RMS= 0.98560E-03 Markov E=    -400.7668162     t=   281673.0
Qu      71765 E=     -400.7668056427 steps=  578 RMS= 0.90230E-03 Markov E=    -400.7668162     t=   281675.2
Qu      71766 E=     -390.4334497014 steps=  701 RMS= 0.88083E-03 Markov E=    -400.7668056     t=   281677.9
Qu      71767 E=     -398.7601958162 steps=  657 RMS= 0.97489E-03 Markov E=    -400.7668056     t=   281680.5
Qu      71768 E=     2094.3411244759 steps=  517 RMS= 0.98382E-03 Markov E=    -400.7668056     t=   281682.3
Qu      71769 E=     -387.9612098959 steps= 1251 RMS= 0.85778E-03 Markov E=    -400.7668056     t=   281687.8
Qu      71770 E=     -393.4135684600 steps=  644 RMS= 0.99646E-03 Markov E=    -400.7668056     t=   281690.2
Qu      71771 E=     -398.3311388439 steps=  815 RMS= 0.90769E-03 Markov E=    -400.7668056     t=   281693.6
Qu      71772 E=     -400.7667855915 steps=  439 RMS= 0.98693E-03 Markov E=    -400.7668056     t=   281694.9
Qu      71773 E=     -400.6463899685 steps=  508 RMS= 0.98885E-03 Markov E=    -400.7667856     t=   281696.7
Qu      71774 E=     -377.7668059689 steps=  686 RMS= 0.78769E-03 Markov E=    -400.6463900     t=   281699.3
Qu      71775 E=     -385.9848572392 steps=  636 RMS= 0.75912E-03 Markov E=    -400.6463900     t=   281701.5
Qu      71776 E=     -385.3740600686 steps=  905 RMS= 0.78697E-03 Markov E=    -400.6463900     t=   281705.2
Qu      71777 E=     -393.6234385423 steps=  646 RMS= 0.76342E-03 Markov E=    -400.6463900     t=   281707.7
Qu      71778 E=     -398.9844471016 steps=  799 RMS= 0.81659E-03 Markov E=    -400.6463900     t=   281710.8
Qu      71779 E=     -393.9023187815 steps=  665 RMS= 0.90382E-03 Markov E=    -400.6463900     t=   281713.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71780  did not converge
Qu      71780 E=     -390.9576322676 steps=  945 RMS= 0.47484E-01 Markov E=    -400.6463900     t=   281717.4
Qu      71781 E=     -391.5856552735 steps=  648 RMS= 0.99674E-03 Markov E=    -400.6463900     t=   281719.9
Qu      71782 E=     -398.6445094436 steps=  516 RMS= 0.92323E-03 Markov E=    -400.6463900     t=   281721.7
Qu      71783 E=     -394.2132042739 steps=  893 RMS= 0.92841E-03 Markov E=    -400.6463900     t=   281725.5
Qu      71784 E=     -401.0301653544 steps=  431 RMS= 0.90618E-03 Markov E=    -400.6463900     t=   281726.9
Qu      71785 E=     -391.3955599528 steps=  746 RMS= 0.76010E-03 Markov E=    -401.0301654     t=   281729.7
Qu      71786 E=     -401.0187838460 steps=  629 RMS= 0.87180E-03 Markov E=    -401.0301654     t=   281732.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71787  did not converge
Qu      71787 E=     -386.2182643887 steps=  991 RMS=  27628.     Markov E=    -401.0187838     t=   281736.3
Qu      71788 E=     -395.8116200563 steps=  486 RMS= 0.82559E-03 Markov E=    -401.0187838     t=   281737.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71789  did not converge
Qu      71789 E=     -401.3389907813 steps=  982 RMS=  2.3047     Markov E=    -401.0187838     t=   281742.2
Qu      71790 E=     -396.1245806493 steps=  904 RMS= 0.89942E-03 Markov E=    -401.3389908     t=   281746.1
Qu      71791 E=     -387.6240381758 steps=  498 RMS= 0.95641E-03 Markov E=    -401.3389908     t=   281747.8
Qu      71792 E=     -401.9079162130 steps=  356 RMS= 0.98061E-03 Markov E=    -401.3389908     t=   281748.8
Qu      71793 E=     -401.4117369443 steps=  667 RMS= 0.61293E-03 Markov E=    -401.9079162     t=   281751.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71794  did not converge
Qu      71794 E=   602358.3196016328 steps= 9841 RMS= 0.63722E-02 Markov E=    -401.9079162     t=   281805.8
Qu      71795 E=     -399.4423717921 steps=  519 RMS= 0.92759E-03 Markov E=    -401.9079162     t=   281807.6
Qu      71796 E=     -401.2348692572 steps=  799 RMS= 0.98242E-03 Markov E=    -401.9079162     t=   281810.8
Qu      71797 E=     -393.8966886272 steps=  673 RMS= 0.87079E-03 Markov E=    -401.9079162     t=   281813.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71798  did not converge
Qu      71798 E=     -394.8737047235 steps=  993 RMS=  12.617     Markov E=    -401.9079162     t=   281817.7
Qu      71799 E=     -397.8267448758 steps=  932 RMS= 0.90699E-03 Markov E=    -401.9079162     t=   281821.7
Qu      71800 E=     -386.7253986585 steps=  731 RMS= 0.82364E-03 Markov E=    -401.9079162     t=   281824.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      71801 E=     -382.2968302500 steps=  653 RMS= 0.97795E-03 Markov E=    -401.9079162     t=   281827.3
Qu      71802 E=     -389.8060438422 steps=  684 RMS= 0.91155E-03 Markov E=    -401.9079162     t=   281829.9
Qu      71803 E=     2097.9645412815 steps=  557 RMS= 0.98362E-03 Markov E=    -401.9079162     t=   281831.9
Qu      71804 E=     -398.5915591044 steps=  726 RMS= 0.80838E-03 Markov E=    -401.9079162     t=   281834.7
Qu      71805 E=     -395.5089747317 steps=  807 RMS= 0.93861E-03 Markov E=    -398.5915591     t=   281838.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71806  did not converge
Qu      71806 E=   148617.0120009242 steps= 5613 RMS=  1.0142     Markov E=    -398.5915591     t=   281867.2
Qu      71807 E=     -383.1679448483 steps=  726 RMS= 0.77768E-03 Markov E=    -398.5915591     t=   281870.0
WARNING - Quench   71808  did not converge
Qu      71808 E=   373933.7652352011 steps=10000 RMS= 0.11894     Markov E=    -398.5915591     t=   281923.8
Qu      71809 E=     -400.2845987160 steps=  862 RMS= 0.90003E-03 Markov E=    -398.5915591     t=   281927.4
Qu      71810 E=     -399.6672328908 steps=  920 RMS= 0.66933E-03 Markov E=    -400.2845987     t=   281931.5
Qu      71811 E=     -399.3806575552 steps=  924 RMS= 0.75027E-03 Markov E=    -399.6672329     t=   281935.5
Qu      71812 E=     -397.6693881820 steps=  790 RMS= 0.73157E-03 Markov E=    -399.3806576     t=   281938.8
Qu      71813 E=   146727.4421382508 steps= 5051 RMS= 0.89701E-03 Markov E=    -399.3806576     t=   281966.3
Qu      71814 E=     -399.2996043245 steps=  819 RMS= 0.67065E-03 Markov E=    -399.3806576     t=   281969.8
Qu      71815 E=     -398.5506213914 steps=  800 RMS= 0.84080E-03 Markov E=    -399.3806576     t=   281973.2
Qu      71816 E=     -393.0070982163 steps=  735 RMS= 0.81561E-03 Markov E=    -398.5506214     t=   281976.3
Qu      71817 E=     -400.0489749835 steps= 1091 RMS= 0.81322E-03 Markov E=    -398.5506214     t=   281981.1
Qu      71818 E=     -400.0513275952 steps=  711 RMS= 0.91286E-03 Markov E=    -400.0489750     t=   281984.1
Qu      71819 E=     -396.0739583143 steps=  889 RMS= 0.97273E-03 Markov E=    -400.0513276     t=   281987.9
Qu      71820 E=     -393.5486766025 steps=  813 RMS= 0.89158E-03 Markov E=    -400.0513276     t=   281991.2
Qu      71821 E=     -400.8293909443 steps= 1082 RMS= 0.86346E-03 Markov E=    -400.0513276     t=   281996.1
Qu      71822 E=     -386.6248698251 steps=  730 RMS= 0.99813E-03 Markov E=    -400.8293909     t=   281999.0
Qu      71823 E=     -391.7540759414 steps=  791 RMS= 0.98808E-03 Markov E=    -400.8293909     t=   282002.4
Qu      71824 E=     -399.8983093300 steps=  497 RMS= 0.98074E-03 Markov E=    -400.8293909     t=   282004.1
Qu      71825 E=     -396.5718728172 steps=  416 RMS= 0.85130E-03 Markov E=    -400.8293909     t=   282005.4
Qu      71826 E=     -400.4293331539 steps=  900 RMS= 0.96151E-03 Markov E=    -396.5718728     t=   282009.3
Qu      71827 E=     -400.2195614529 steps=  476 RMS= 0.98488E-03 Markov E=    -400.4293332     t=   282010.9
Qu      71828 E=     -390.7320237155 steps=  576 RMS= 0.93127E-03 Markov E=    -400.2195615     t=   282012.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71829  did not converge
Qu      71829 E=   600903.5602600534 steps= 7926 RMS= 0.66020E-02 Markov E=    -400.2195615     t=   282056.9
Qu      71830 E=     -400.3969471775 steps=  639 RMS= 0.69229E-03 Markov E=    -400.2195615     t=   282059.4
Qu      71831 E=     -397.0566156012 steps=  694 RMS= 0.93844E-03 Markov E=    -400.3969472     t=   282062.1
Qu      71832 E=     -400.4296071745 steps=  707 RMS= 0.79026E-03 Markov E=    -400.3969472     t=   282065.0
Qu      71833 E=     -397.8416546651 steps=  958 RMS= 0.96475E-03 Markov E=    -400.4296072     t=   282069.3
Qu      71834 E=     -385.7451446248 steps=  676 RMS= 0.81810E-03 Markov E=    -397.8416547     t=   282072.0
Qu      71835 E=     -387.8159403537 steps=  988 RMS= 0.74564E-03 Markov E=    -397.8416547     t=   282076.4
Qu      71836 E=     -398.1790207481 steps=  846 RMS= 0.86967E-03 Markov E=    -397.8416547     t=   282080.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71837  did not converge
Qu      71837 E=     -389.0038862975 steps=  994 RMS= 0.63096E-01 Markov E=    -398.1790207     t=   282084.5
Qu      71838 E=     -398.1640956717 steps=  550 RMS= 0.77714E-03 Markov E=    -398.1790207     t=   282086.5
Qu      71839 E=     2096.4143625255 steps=  853 RMS= 0.95594E-03 Markov E=    -398.1640957     t=   282090.1
Qu      71840 E=     -398.1640800350 steps=  707 RMS= 0.73003E-03 Markov E=    -398.1640957     t=   282093.1
Qu      71841 E=     -398.1640969748 steps=  480 RMS= 0.81805E-03 Markov E=    -398.1640800     t=   282094.7
Qu      71842 E=     -390.9541113910 steps=  634 RMS= 0.95078E-03 Markov E=    -398.1640970     t=   282097.2
Qu      71843 E=     -402.1717948030 steps=  721 RMS= 0.74985E-03 Markov E=    -398.1640970     t=   282100.2
Qu      71844 E=     -401.4149215531 steps=  896 RMS= 0.88109E-03 Markov E=    -402.1717948     t=   282104.1
Qu      71845 E=     -402.1076326406 steps=  718 RMS= 0.42344E-03 Markov E=    -401.4149216     t=   282107.1
Qu      71846 E=     -402.6879391247 steps=  688 RMS= 0.97854E-03 Markov E=    -402.1076326     t=   282109.9
Qu      71847 E=     -403.1191171150 steps=  471 RMS= 0.72823E-03 Markov E=    -402.6879391     t=   282111.5
Qu      71848 E=     -402.8546935435 steps=  807 RMS= 0.57158E-03 Markov E=    -403.1191171     t=   282114.7
Qu      71849 E=     -367.0894707422 steps=  848 RMS= 0.80093E-03 Markov E=    -402.8546935     t=   282118.3
Qu      71850 E=     -397.0661619704 steps=  722 RMS= 0.96182E-03 Markov E=    -402.8546935     t=   282121.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      71851 E=     -398.3490322164 steps=  643 RMS= 0.67811E-03 Markov E=    -402.8546935     t=   282123.8
Qu      71852 E=     -400.6678057790 steps=  584 RMS= 0.74045E-03 Markov E=    -402.8546935     t=   282126.0
Qu      71853 E=     -402.5713088721 steps=  847 RMS= 0.65887E-03 Markov E=    -402.8546935     t=   282129.6
Qu      71854 E=     -402.6385804940 steps=  702 RMS= 0.58430E-03 Markov E=    -402.5713089     t=   282132.4
Qu      71855 E=     3288.5950967641 steps=  680 RMS= 0.76907E-03 Markov E=    -402.6385805     t=   282135.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71856  did not converge
Qu      71856 E=     -380.8949373130 steps=  987 RMS= 0.27756E-01 Markov E=    -402.6385805     t=   282139.3
Qu      71857 E=     -403.1191000280 steps=  453 RMS= 0.95652E-03 Markov E=    -402.6385805     t=   282140.8
Qu      71858 E=     -403.1191208691 steps=  415 RMS= 0.94565E-03 Markov E=    -403.1191000     t=   282142.1
Qu      71859 E=     -397.3896305880 steps=  795 RMS= 0.75717E-03 Markov E=    -403.1191209     t=   282145.4
Qu      71860 E=     -403.1212423362 steps=  825 RMS= 0.98664E-03 Markov E=    -403.1191209     t=   282148.8
Qu      71861 E=     -402.6385358521 steps=  874 RMS= 0.83750E-03 Markov E=    -403.1212423     t=   282152.7
Qu      71862 E=     -402.6385539280 steps=  678 RMS= 0.75382E-03 Markov E=    -402.6385359     t=   282155.4
Qu      71863 E=     -402.6385063055 steps=  578 RMS= 0.99356E-03 Markov E=    -402.6385539     t=   282157.6
Qu      71864 E=     2091.3030776483 steps=  774 RMS= 0.97628E-03 Markov E=    -402.6385063     t=   282160.8
Qu      71865 E=   147516.3615290087 steps= 4142 RMS= 0.93778E-03 Markov E=    -402.6385063     t=   282183.6
Qu      71866 E=     -402.6385902006 steps= 1228 RMS= 0.80712E-03 Markov E=    -402.6385063     t=   282189.2
Qu      71867 E=     2096.0811264698 steps=  823 RMS= 0.80137E-03 Markov E=    -402.6385902     t=   282192.7
Qu      71868 E=     -403.1190855151 steps=  602 RMS= 0.97570E-03 Markov E=    -402.6385902     t=   282195.0
Qu      71869 E=     -386.8976583402 steps=  695 RMS= 0.88291E-03 Markov E=    -403.1190855     t=   282197.8
Qu      71870 E=     -386.9299420640 steps=  862 RMS= 0.77316E-03 Markov E=    -403.1190855     t=   282201.5
Qu      71871 E=     -391.3684330257 steps=  818 RMS= 0.80967E-03 Markov E=    -403.1190855     t=   282204.9
Qu      71872 E=     -381.9930721177 steps=  803 RMS= 0.74582E-03 Markov E=    -403.1190855     t=   282208.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71873  did not converge
Qu      71873 E=   606482.3407893223 steps=  116 RMS=  10966.     Markov E=    -403.1190855     t=   282209.2
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      71874 E=     -372.2513588986 steps=  882 RMS= 0.99238E-03 Markov E=    -403.1190855     t=   282213.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71875  did not converge
Qu      71875 E=     -403.4735292269 steps=  994 RMS= 0.22740E-01 Markov E=    -403.1190855     t=   282217.4
Qu      71876 E=     -403.1213858612 steps=  563 RMS= 0.89096E-03 Markov E=    -403.4735292     t=   282219.5
Qu      71877 E=     -385.9727108300 steps=  868 RMS= 0.79821E-03 Markov E=    -403.1213859     t=   282223.0
Qu      71878 E=     -394.7562026495 steps=  762 RMS= 0.93872E-03 Markov E=    -403.1213859     t=   282226.1
Qu      71879 E=     -398.6420348796 steps=  646 RMS= 0.88813E-03 Markov E=    -403.1213859     t=   282228.6
Qu      71880 E=     -403.1190496103 steps=  390 RMS= 0.92851E-03 Markov E=    -403.1213859     t=   282229.7
Qu      71881 E=     -395.2828192034 steps=  593 RMS= 0.98175E-03 Markov E=    -403.1190496     t=   282232.0
Qu      71882 E=     -402.6384370309 steps=  415 RMS= 0.95688E-03 Markov E=    -403.1190496     t=   282233.2
Qu      71883 E=     -389.2548561184 steps=  888 RMS= 0.91866E-03 Markov E=    -403.1190496     t=   282237.1
Qu      71884 E=     -402.6271569196 steps=  557 RMS= 0.83334E-03 Markov E=    -403.1190496     t=   282239.2
Qu      71885 E=     -402.6293996586 steps=  515 RMS= 0.83773E-03 Markov E=    -402.6271569     t=   282241.0
Qu      71886 E=     -396.0249689195 steps=  444 RMS= 0.99227E-03 Markov E=    -402.6293997     t=   282242.4
Qu      71887 E=     -402.6269905069 steps=  491 RMS= 0.90013E-03 Markov E=    -402.6293997     t=   282244.1
Qu      71888 E=     -392.6169415121 steps=  925 RMS= 0.84071E-03 Markov E=    -402.6269905     t=   282247.9
Qu      71889 E=     -400.6921221853 steps=  843 RMS= 0.90547E-03 Markov E=    -402.6269905     t=   282251.6
Qu      71890 E=     -398.2386274679 steps=  597 RMS= 0.75687E-03 Markov E=    -402.6269905     t=   282253.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71891  did not converge
Qu      71891 E=     -402.7341837799 steps=  993 RMS= 0.46380E-01 Markov E=    -402.6269905     t=   282258.4
Qu      71892 E=     -395.0150740545 steps=  755 RMS= 0.95199E-03 Markov E=    -402.7341838     t=   282261.3
Qu      71893 E=     -402.1439354457 steps=  462 RMS= 0.99735E-03 Markov E=    -402.7341838     t=   282262.9
WARNING - Quench   71894  did not converge
Qu      71894 E=  1271684.3264155360 steps=10000 RMS= 0.10505     Markov E=    -402.1439354     t=   282318.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71895  did not converge
Qu      71895 E=   404319.2536201450 steps= 8152 RMS= 0.42977E-02 Markov E=    -402.1439354     t=   282364.1
Qu      71896 E=     -399.9396629840 steps=  893 RMS= 0.90178E-03 Markov E=    -402.1439354     t=   282367.8
Qu      71897 E=     -390.0441230844 steps=  747 RMS= 0.86792E-03 Markov E=    -399.9396630     t=   282370.8
Qu      71898 E=     -400.1992788022 steps=  705 RMS= 0.68954E-03 Markov E=    -399.9396630     t=   282373.6
Qu      71899 E=     -398.7744156341 steps=  933 RMS= 0.66604E-03 Markov E=    -400.1992788     t=   282377.6
Qu      71900 E=     -385.9747398776 steps=  537 RMS= 0.96323E-03 Markov E=    -398.7744156     t=   282379.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      71901 E=     -392.3961662198 steps=  636 RMS= 0.88605E-03 Markov E=    -398.7744156     t=   282382.0
Qu      71902 E=     -398.7849457299 steps=  599 RMS= 0.85691E-03 Markov E=    -398.7744156     t=   282384.3
Qu      71903 E=     -398.7744300913 steps=  606 RMS= 0.66158E-03 Markov E=    -398.7849457     t=   282386.6
Qu      71904 E=     -396.1643058814 steps=  598 RMS= 0.77260E-03 Markov E=    -398.7744301     t=   282388.8
Qu      71905 E=     -398.7743982630 steps=  538 RMS= 0.92338E-03 Markov E=    -398.7744301     t=   282390.7
Qu      71906 E=     -398.7743845694 steps=  452 RMS= 0.85713E-03 Markov E=    -398.7743983     t=   282392.2
Qu      71907 E=     -388.7190414877 steps=  622 RMS= 0.89816E-03 Markov E=    -398.7743846     t=   282394.5
Qu      71908 E=     -384.6260022777 steps=  604 RMS= 0.67597E-03 Markov E=    -398.7743846     t=   282396.8
Qu      71909 E=     -397.1105860547 steps=  741 RMS= 0.92451E-03 Markov E=    -398.7743846     t=   282399.8
Qu      71910 E=     -379.8714396693 steps=  861 RMS= 0.97560E-03 Markov E=    -397.1105861     t=   282403.2
Qu      71911 E=     -394.1186670130 steps=  684 RMS= 0.96479E-03 Markov E=    -397.1105861     t=   282406.0
Qu      71912 E=     -378.2092498268 steps=  884 RMS= 0.90730E-03 Markov E=    -397.1105861     t=   282409.8
Qu      71913 E=     -398.0454618273 steps=  814 RMS= 0.42349E-03 Markov E=    -397.1105861     t=   282413.3
Qu      71914 E=   146915.6141718265 steps= 4237 RMS= 0.56626E-03 Markov E=    -398.0454618     t=   282436.2
WARNING - Quench   71915  did not converge
Qu      71915 E=   405371.9819210877 steps=10000 RMS= 0.60276E-01 Markov E=    -398.0454618     t=   282490.1
Qu      71916 E=     -389.7264794542 steps=  908 RMS= 0.98418E-03 Markov E=    -398.0454618     t=   282494.0
Qu      71917 E=     -382.5244249828 steps= 1019 RMS= 0.80373E-03 Markov E=    -398.0454618     t=   282498.5
Qu      71918 E=     3289.3776791090 steps= 1155 RMS= 0.76099E-03 Markov E=    -398.0454618     t=   282503.4
Qu      71919 E=     -393.6734788374 steps= 1194 RMS= 0.70503E-03 Markov E=    -398.0454618     t=   282508.6
Qu      71920 E=     -397.1515548789 steps=  678 RMS= 0.95541E-03 Markov E=    -398.0454618     t=   282511.3
Qu      71921 E=     -387.9297572508 steps=  936 RMS= 0.93163E-03 Markov E=    -398.0454618     t=   282515.2
Qu      71922 E=     -397.9834440546 steps=  781 RMS= 0.58735E-03 Markov E=    -398.0454618     t=   282518.3
Qu      71923 E=     -398.0451569103 steps=  715 RMS= 0.96894E-03 Markov E=    -397.9834441     t=   282521.1
Qu      71924 E=     -387.0437150519 steps=  665 RMS= 0.77271E-03 Markov E=    -398.0451569     t=   282523.6
Qu      71925 E=     3292.4718296124 steps=  906 RMS= 0.68843E-03 Markov E=    -398.0451569     t=   282527.3
Qu      71926 E=     -378.2923733458 steps=  901 RMS= 0.75108E-03 Markov E=    -398.0451569     t=   282530.9
Qu      71927 E=     -398.0461722378 steps=  786 RMS= 0.92253E-03 Markov E=    -398.0451569     t=   282534.1
Qu      71928 E=     -387.7854886757 steps=  894 RMS= 0.94300E-03 Markov E=    -398.0461722     t=   282537.7
Qu      71929 E=     -398.0454365575 steps=  602 RMS= 0.69444E-03 Markov E=    -398.0461722     t=   282540.0
Qu      71930 E=     -398.0452462244 steps=  623 RMS= 0.99619E-03 Markov E=    -398.0454366     t=   282542.3
Qu      71931 E=     -398.0454150195 steps=  488 RMS= 0.83094E-03 Markov E=    -398.0452462     t=   282543.9
Qu      71932 E=     -395.4810428510 steps=  867 RMS= 0.86027E-03 Markov E=    -398.0454150     t=   282547.6
Qu      71933 E=     -400.3123692400 steps=  514 RMS= 0.99077E-03 Markov E=    -398.0454150     t=   282549.3
Qu      71934 E=     -400.3252412635 steps=  534 RMS= 0.81530E-03 Markov E=    -400.3123692     t=   282551.2
Qu      71935 E=     -395.4120686904 steps=  718 RMS= 0.75955E-03 Markov E=    -400.3252413     t=   282554.1
Qu      71936 E=     -393.1346068582 steps=  872 RMS= 0.76343E-03 Markov E=    -400.3252413     t=   282557.8
Qu      71937 E=     -383.5249184568 steps=  784 RMS= 0.78449E-03 Markov E=    -400.3252413     t=   282561.0
Qu      71938 E=     -388.3113288221 steps=  857 RMS= 0.82136E-03 Markov E=    -400.3252413     t=   282564.5
WARNING - Quench   71939  did not converge
Qu      71939 E=   402459.7753938197 steps=10000 RMS= 0.95488     Markov E=    -400.3252413     t=   282618.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71940  did not converge
Qu      71940 E=     -385.7121379236 steps=  995 RMS=  2.4044     Markov E=    -400.3252413     t=   282622.3
Qu      71941 E=     -388.7856159763 steps=  638 RMS= 0.96914E-03 Markov E=    -400.3252413     t=   282624.7
Qu      71942 E=     -360.0192906040 steps=  939 RMS= 0.91985E-03 Markov E=    -400.3252413     t=   282628.7
Qu      71943 E=     -400.1278619108 steps=  747 RMS= 0.85733E-03 Markov E=    -400.3252413     t=   282631.6
Qu      71944 E=     -388.5199825183 steps=  811 RMS= 0.82125E-03 Markov E=    -400.1278619     t=   282635.0
Qu      71945 E=     -392.9459272654 steps=  678 RMS= 0.76247E-03 Markov E=    -400.1278619     t=   282637.6
Qu      71946 E=     -400.3123469105 steps=  433 RMS= 0.84112E-03 Markov E=    -400.1278619     t=   282639.0
Qu      71947 E=     1669.4395981182 steps=  742 RMS= 0.79401E-03 Markov E=    -400.3123469     t=   282641.9
Qu      71948 E=     -401.0936471770 steps=  608 RMS= 0.56629E-03 Markov E=    -400.3123469     t=   282644.2
Qu      71949 E=     3281.2022522935 steps=  659 RMS= 0.94458E-03 Markov E=    -401.0936472     t=   282646.7
Qu      71950 E=     -397.3458347093 steps= 1066 RMS= 0.63722E-03 Markov E=    -401.0936472     t=   282651.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      71951 E=     -401.2643909061 steps=  694 RMS= 0.86762E-03 Markov E=    -401.0936472     t=   282654.1
Qu      71952 E=     -377.9586356867 steps=  785 RMS= 0.72600E-03 Markov E=    -401.2643909     t=   282657.3
Qu      71953 E=     -399.7483566452 steps=  566 RMS= 0.86683E-03 Markov E=    -401.2643909     t=   282659.3
Qu      71954 E=     -392.9724685686 steps=  763 RMS= 0.63744E-03 Markov E=    -401.2643909     t=   282662.4
Qu      71955 E=     -389.6561565203 steps=  778 RMS= 0.81535E-03 Markov E=    -401.2643909     t=   282665.4
Qu      71956 E=     -390.2523233356 steps=  905 RMS= 0.98709E-03 Markov E=    -401.2643909     t=   282669.0
Qu      71957 E=     -401.2643675669 steps=  456 RMS= 0.93735E-03 Markov E=    -401.2643909     t=   282670.5
Qu      71958 E=     -396.9550619220 steps=  515 RMS= 0.93497E-03 Markov E=    -401.2643676     t=   282672.2
Qu      71959 E=     -401.3221186541 steps=  684 RMS= 0.94078E-03 Markov E=    -401.2643676     t=   282674.9
Qu      71960 E=     -388.2433519002 steps=  695 RMS= 0.99424E-03 Markov E=    -401.3221187     t=   282677.5
Qu      71961 E=     -398.1223435712 steps=  862 RMS= 0.81790E-03 Markov E=    -401.3221187     t=   282681.0
Qu      71962 E=     -391.2790466936 steps= 1116 RMS= 0.78702E-03 Markov E=    -401.3221187     t=   282685.6
Qu      71963 E=     -401.2726096803 steps=  776 RMS= 0.88649E-03 Markov E=    -401.3221187     t=   282688.7
Qu      71964 E=     -384.0346013848 steps=  699 RMS= 0.89681E-03 Markov E=    -401.2726097     t=   282691.4
Qu      71965 E=     -395.1160716256 steps=  614 RMS= 0.81775E-03 Markov E=    -401.2726097     t=   282693.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71966  did not converge
Qu      71966 E=     -363.2812779583 steps=  997 RMS= 0.17524E-01 Markov E=    -401.2726097     t=   282698.1
Qu      71967 E=     -398.9588551817 steps=  693 RMS= 0.96018E-03 Markov E=    -401.2726097     t=   282700.7
Qu      71968 E=     -402.0241568522 steps=  556 RMS= 0.89974E-03 Markov E=    -401.2726097     t=   282702.7
Qu      71969 E=     -390.1031186819 steps=  753 RMS= 0.88213E-03 Markov E=    -402.0241569     t=   282705.5
Qu      71970 E=     -393.8293446148 steps=  475 RMS= 0.99651E-03 Markov E=    -402.0241569     t=   282707.1
Qu      71971 E=     -382.5273142329 steps=  612 RMS= 0.78729E-03 Markov E=    -402.0241569     t=   282709.4
Qu      71972 E=     -395.2825535920 steps=  731 RMS= 0.79975E-03 Markov E=    -402.0241569     t=   282712.3
Qu      71973 E=     -401.0375360345 steps=  788 RMS= 0.87192E-03 Markov E=    -402.0241569     t=   282715.5
Qu      71974 E=     -391.8108569479 steps=  955 RMS= 0.95906E-03 Markov E=    -402.0241569     t=   282719.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71975  did not converge
Qu      71975 E=     -402.1130278729 steps=  989 RMS= 0.51975E-01 Markov E=    -402.0241569     t=   282723.8
Qu      71976 E=     -376.6132271485 steps=  785 RMS= 0.90906E-03 Markov E=    -402.1130279     t=   282726.9
Qu      71977 E=     -397.7598561859 steps=  859 RMS= 0.98780E-03 Markov E=    -402.1130279     t=   282730.4
Qu      71978 E=     -399.8117447368 steps=  489 RMS= 0.85259E-03 Markov E=    -402.1130279     t=   282732.1
Qu      71979 E=     -394.2753249729 steps=  864 RMS= 0.89156E-03 Markov E=    -399.8117447     t=   282735.6
Qu      71980 E=     -403.5293967024 steps=  423 RMS= 0.90677E-03 Markov E=    -399.8117447     t=   282736.9
Qu      71981 E=     -393.9651886570 steps=  663 RMS= 0.87836E-03 Markov E=    -403.5293967     t=   282739.4
Qu      71982 E=     -391.7149216157 steps=  592 RMS= 0.99812E-03 Markov E=    -403.5293967     t=   282741.6
Qu      71983 E=     -387.0640597187 steps=  765 RMS= 0.73292E-03 Markov E=    -403.5293967     t=   282744.6
Qu      71984 E=     -385.1921363835 steps=  792 RMS= 0.91303E-03 Markov E=    -403.5293967     t=   282747.9
Qu      71985 E=     -378.8489499285 steps=  881 RMS= 0.84637E-03 Markov E=    -403.5293967     t=   282751.2
Qu      71986 E=     -400.3488689667 steps=  566 RMS= 0.73336E-03 Markov E=    -403.5293967     t=   282753.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71987  did not converge
Qu      71987 E=     -390.8086636800 steps=  993 RMS=  6.8519     Markov E=    -403.5293967     t=   282757.4
Qu      71988 E=     -376.2704337573 steps=  730 RMS= 0.57730E-03 Markov E=    -403.5293967     t=   282760.2
Qu      71989 E=     -391.5980676287 steps=  460 RMS= 0.99513E-03 Markov E=    -403.5293967     t=   282761.8
Qu      71990 E=     -384.1844647973 steps= 1209 RMS= 0.98388E-03 Markov E=    -403.5293967     t=   282767.2
Qu      71991 E=     -387.3781427788 steps=  475 RMS= 0.97690E-03 Markov E=    -403.5293967     t=   282768.7
Qu      71992 E=     -381.3990594601 steps=  700 RMS= 0.97172E-03 Markov E=    -403.5293967     t=   282771.5
Qu      71993 E=     -398.8677687441 steps=  445 RMS= 0.87531E-03 Markov E=    -403.5293967     t=   282772.9
Qu      71994 E=     -402.7348884066 steps=  649 RMS= 0.90969E-03 Markov E=    -403.5293967     t=   282775.4
Qu      71995 E=     -402.7509672799 steps=  786 RMS= 0.51364E-03 Markov E=    -402.7348884     t=   282778.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71996  did not converge
Qu      71996 E=     -393.0867269616 steps=  990 RMS= 0.14591E-01 Markov E=    -402.7509673     t=   282782.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   71997  did not converge
Qu      71997 E=     -386.8140377926 steps=  993 RMS= 0.64463E-01 Markov E=    -402.7509673     t=   282787.4
Qu      71998 E=     -401.0393603245 steps=  454 RMS= 0.95579E-03 Markov E=    -402.7509673     t=   282788.9
Qu      71999 E=     -396.2344205825 steps=  865 RMS= 0.94333E-03 Markov E=    -401.0393603     t=   282792.5
Qu      72000 E=     -390.7251774392 steps=  587 RMS= 0.96484E-03 Markov E=    -401.0393603     t=   282794.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      72001 E=     -386.4872463831 steps=  584 RMS= 0.93325E-03 Markov E=    -401.0393603     t=   282796.9
Qu      72002 E=     -369.6461567607 steps=  630 RMS= 0.80425E-03 Markov E=    -401.0393603     t=   282799.2
Qu      72003 E=     -381.3377870659 steps=  930 RMS= 0.66878E-03 Markov E=    -401.0393603     t=   282802.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72004  did not converge
Qu      72004 E=   600946.1594795693 steps= 6245 RMS= 0.64688E-02 Markov E=    -401.0393603     t=   282837.1
Qu      72005 E=     -387.9011930201 steps=  766 RMS= 0.99538E-03 Markov E=    -401.0393603     t=   282840.2
Qu      72006 E=     -398.5233498075 steps=  647 RMS= 0.88985E-03 Markov E=    -401.0393603     t=   282842.6
Qu      72007 E=     -401.2526952213 steps= 1016 RMS= 0.72788E-03 Markov E=    -401.0393603     t=   282847.1
Qu      72008 E=     -399.6318592318 steps=  735 RMS= 0.72005E-03 Markov E=    -401.2526952     t=   282850.0
Qu      72009 E=     2941.5643106199 steps=  705 RMS= 0.97382E-03 Markov E=    -401.2526952     t=   282852.8
Qu      72010 E=     -398.8764774664 steps=  803 RMS= 0.78067E-03 Markov E=    -401.2526952     t=   282856.1
Qu      72011 E=     -401.2526539369 steps=  415 RMS= 0.97779E-03 Markov E=    -401.2526952     t=   282857.3
Qu      72012 E=     -385.2814160761 steps=  875 RMS= 0.91732E-03 Markov E=    -401.2526539     t=   282860.7
Qu      72013 E=     -399.6296398078 steps=  475 RMS= 0.94491E-03 Markov E=    -401.2526539     t=   282862.2
Qu      72014 E=     -390.2485254004 steps=  717 RMS= 0.94455E-03 Markov E=    -401.2526539     t=   282865.1
Qu      72015 E=     -376.8091212350 steps=  956 RMS= 0.88525E-03 Markov E=    -401.2526539     t=   282868.9
Qu      72016 E=     -392.6062968900 steps=  813 RMS= 0.98649E-03 Markov E=    -401.2526539     t=   282872.1
Qu      72017 E=     -399.9350862604 steps=  996 RMS= 0.99995E-03 Markov E=    -401.2526539     t=   282876.4
Qu      72018 E=     -399.9351347993 steps=  671 RMS= 0.74891E-03 Markov E=    -399.9350863     t=   282879.0
Qu      72019 E=     -397.6346716333 steps=  706 RMS= 0.98128E-03 Markov E=    -399.9351348     t=   282881.7
Qu      72020 E=     -382.6933656609 steps=  771 RMS= 0.97662E-03 Markov E=    -399.9351348     t=   282884.6
Qu      72021 E=     -390.1435243479 steps=  718 RMS= 0.94505E-03 Markov E=    -399.9351348     t=   282887.4
Qu      72022 E=     -382.1111642347 steps=  711 RMS= 0.82572E-03 Markov E=    -399.9351348     t=   282890.0
Qu      72023 E=     -371.0377035978 steps=  780 RMS= 0.88569E-03 Markov E=    -399.9351348     t=   282892.8
Qu      72024 E=     -399.9351808519 steps=  432 RMS= 0.95221E-03 Markov E=    -399.9351348     t=   282894.1
Qu      72025 E=     -376.9947046441 steps=  868 RMS= 0.90521E-03 Markov E=    -399.9351809     t=   282897.5
WARNING - Quench   72026  did not converge
Qu      72026 E=  1006227.6587004200 steps=10000 RMS=  6.5870     Markov E=    -399.9351809     t=   282947.2
Qu      72027 E=     -380.3059136300 steps=  918 RMS= 0.60443E-03 Markov E=    -399.9351809     t=   282951.1
Qu      72028 E=     -379.8039781413 steps=  632 RMS= 0.98292E-03 Markov E=    -399.9351809     t=   282953.5
Qu      72029 E=     -397.4770936385 steps=  742 RMS= 0.68354E-03 Markov E=    -399.9351809     t=   282956.4
Qu      72030 E=     -385.9623472728 steps=  826 RMS= 0.67010E-03 Markov E=    -397.4770936     t=   282959.6
WARNING - Quench   72031  did not converge
Qu      72031 E=   926431.2359815200 steps=10000 RMS=  4.2691     Markov E=    -397.4770936     t=   283012.0
Qu      72032 E=     -375.1574123057 steps=  809 RMS= 0.95718E-03 Markov E=    -397.4770936     t=   283015.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72033  did not converge
Qu      72033 E=     2983.6409294374 steps=  995 RMS=  46.859     Markov E=    -397.4770936     t=   283019.3
WARNING - Quench   72034  did not converge
Qu      72034 E=   403047.6525768079 steps=10000 RMS= 0.97119E-01 Markov E=    -397.4770936     t=   283073.5
Qu      72035 E=     -396.2922572129 steps=  757 RMS= 0.82343E-03 Markov E=    -397.4770936     t=   283076.6
Qu      72036 E=     -385.1614614613 steps=  640 RMS= 0.87090E-03 Markov E=    -397.4770936     t=   283078.9
Qu      72037 E=     -397.4769895159 steps=  699 RMS= 0.67891E-03 Markov E=    -397.4770936     t=   283081.5
Qu      72038 E=     -385.6377943416 steps=  658 RMS= 0.71909E-03 Markov E=    -397.4769895     t=   283083.9
Qu      72039 E=     -396.6404944597 steps=  678 RMS= 0.94710E-03 Markov E=    -397.4769895     t=   283086.5
Qu      72040 E=     -387.8377065726 steps=  894 RMS= 0.92118E-03 Markov E=    -397.4769895     t=   283090.2
Qu      72041 E=     2105.7142536975 steps=  809 RMS= 0.74356E-03 Markov E=    -397.4769895     t=   283093.4
Qu      72042 E=     -382.7275443451 steps=  723 RMS= 0.91347E-03 Markov E=    -397.4769895     t=   283096.2
Qu      72043 E=     -397.4771510064 steps= 1241 RMS= 0.96502E-03 Markov E=    -397.4769895     t=   283101.7
Qu      72044 E=     -393.4552433144 steps=  589 RMS= 0.70775E-03 Markov E=    -397.4771510     t=   283103.8
Qu      72045 E=     -398.5151369928 steps=  750 RMS= 0.90788E-03 Markov E=    -397.4771510     t=   283106.8
Qu      72046 E=     3277.3487409318 steps=  979 RMS= 0.99802E-03 Markov E=    -398.5151370     t=   283110.9
Qu      72047 E=     -380.7438222362 steps=  598 RMS= 0.97259E-03 Markov E=    -398.5151370     t=   283113.0
Qu      72048 E=     -396.7842860518 steps= 1108 RMS= 0.58874E-03 Markov E=    -398.5151370     t=   283117.6
Qu      72049 E=     -384.9257184170 steps=  790 RMS= 0.86846E-03 Markov E=    -398.5151370     t=   283120.7
Qu      72050 E=     -385.9659335283 steps=  844 RMS= 0.87278E-03 Markov E=    -398.5151370     t=   283124.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      72051 E=     -384.9782790360 steps= 1005 RMS= 0.55523E-03 Markov E=    -398.5151370     t=   283128.5
Qu      72052 E=     -383.9342645861 steps=  530 RMS= 0.95806E-03 Markov E=    -398.5151370     t=   283130.3
Qu      72053 E=     -401.1039553626 steps=  744 RMS= 0.97871E-03 Markov E=    -398.5151370     t=   283133.3
Qu      72054 E=     -401.0918477043 steps=  562 RMS= 0.90157E-03 Markov E=    -401.1039554     t=   283135.3
Qu      72055 E=     -389.3589698135 steps=  860 RMS= 0.72245E-03 Markov E=    -401.0918477     t=   283138.7
Qu      72056 E=     -385.2746771151 steps=  768 RMS= 0.75017E-03 Markov E=    -401.0918477     t=   283141.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72057  did not converge
Qu      72057 E=     5277.9320995762 steps=  998 RMS= 0.94979E-01 Markov E=    -401.0918477     t=   283146.2
Qu      72058 E=     -401.0918464069 steps=  465 RMS= 0.87470E-03 Markov E=    -401.0918477     t=   283147.7
Qu      72059 E=     3269.8139926919 steps=  866 RMS= 0.90374E-03 Markov E=    -401.0918464     t=   283151.3
Qu      72060 E=     -391.4940103321 steps=  480 RMS= 0.99831E-03 Markov E=    -401.0918464     t=   283152.9
Qu      72061 E=     -401.0917646199 steps=  810 RMS= 0.87511E-03 Markov E=    -401.0918464     t=   283156.3
Qu      72062 E=     -376.1276126863 steps=  744 RMS= 0.76961E-03 Markov E=    -401.0917646     t=   283159.1
Qu      72063 E=     -398.0788740374 steps=  682 RMS= 0.93137E-03 Markov E=    -401.0917646     t=   283161.7
Qu      72064 E=     -400.2585690736 steps=  654 RMS= 0.91555E-03 Markov E=    -401.0917646     t=   283164.2
Qu      72065 E=     -394.6437588765 steps=  720 RMS= 0.96805E-03 Markov E=    -401.0917646     t=   283167.1
Qu      72066 E=     -401.0918049928 steps=  548 RMS= 0.89060E-03 Markov E=    -401.0917646     t=   283169.1
Qu      72067 E=     -386.6414393726 steps=  946 RMS= 0.52556E-03 Markov E=    -401.0918050     t=   283172.9
Qu      72068 E=     -386.6320883998 steps=  677 RMS= 0.93091E-03 Markov E=    -401.0918050     t=   283175.5
Qu      72069 E=     -399.6737339287 steps=  573 RMS= 0.92440E-03 Markov E=    -401.0918050     t=   283177.6
Qu      72070 E=     -401.0917857946 steps=  731 RMS= 0.98136E-03 Markov E=    -401.0918050     t=   283180.5
Qu      72071 E=     -400.4394182206 steps=  698 RMS= 0.96914E-03 Markov E=    -401.0917858     t=   283183.3
Qu      72072 E=     -398.3529836632 steps=  797 RMS= 0.71918E-03 Markov E=    -401.0917858     t=   283186.4
Qu      72073 E=     2989.6225436025 steps=  772 RMS= 0.87298E-03 Markov E=    -401.0917858     t=   283189.4
Qu      72074 E=   147512.5303042481 steps= 3986 RMS= 0.98697E-03 Markov E=    -401.0917858     t=   283210.1
Qu      72075 E=     -391.1218871274 steps=  788 RMS= 0.97395E-03 Markov E=    -401.0917858     t=   283213.3
Qu      72076 E=     -394.3105025975 steps=  664 RMS= 0.73244E-03 Markov E=    -401.0917858     t=   283215.8
Qu      72077 E=     -392.3416545737 steps=  964 RMS= 0.92147E-03 Markov E=    -401.0917858     t=   283219.7
Qu      72078 E=     -395.2420993779 steps=  676 RMS= 0.99507E-03 Markov E=    -401.0917858     t=   283222.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72079  did not converge
Qu      72079 E=   430564.0653163774 steps= 6443 RMS= 0.44251E-02 Markov E=    -401.0917858     t=   283256.7
Qu      72080 E=     -399.6018288723 steps=  796 RMS= 0.87741E-03 Markov E=    -401.0917858     t=   283259.9
Qu      72081 E=     2100.3624847608 steps=  803 RMS= 0.98886E-03 Markov E=    -399.6018289     t=   283263.2
Qu      72082 E=     -399.0779042983 steps=  738 RMS= 0.83650E-03 Markov E=    -399.6018289     t=   283266.0
Qu      72083 E=     -400.2174174278 steps=  573 RMS= 0.93439E-03 Markov E=    -399.0779043     t=   283268.1
Qu      72084 E=     -387.2348955797 steps=  749 RMS= 0.83115E-03 Markov E=    -400.2174174     t=   283271.1
Qu      72085 E=     -394.0586553642 steps=  698 RMS= 0.79162E-03 Markov E=    -400.2174174     t=   283273.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72086  did not converge
Qu      72086 E=     -381.6853893076 steps=  996 RMS= 0.59323E-02 Markov E=    -400.2174174     t=   283278.3
WARNING - Quench   72087  did not converge
Qu      72087 E=  1642257.1736473470 steps=10000 RMS= 0.51685     Markov E=    -400.2174174     t=   283331.5
Qu      72088 E=     -400.2165507336 steps=  425 RMS= 0.96086E-03 Markov E=    -400.2174174     t=   283332.8
Qu      72089 E=     -392.1590655116 steps=  784 RMS= 0.77611E-03 Markov E=    -400.2165507     t=   283336.0
Qu      72090 E=     -390.2077387121 steps=  965 RMS= 0.95334E-03 Markov E=    -400.2165507     t=   283340.1
Qu      72091 E=     -369.0205025453 steps=  749 RMS= 0.96962E-03 Markov E=    -400.2165507     t=   283343.1
Qu      72092 E=     -391.1881636577 steps=  573 RMS= 0.87512E-03 Markov E=    -400.2165507     t=   283345.1
Qu      72093 E=     -372.7598203803 steps=  805 RMS= 0.93207E-03 Markov E=    -400.2165507     t=   283348.3
Qu      72094 E=     -393.1751294641 steps=  914 RMS= 0.47515E-03 Markov E=    -400.2165507     t=   283352.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72095  did not converge
Qu      72095 E=     -385.5982016205 steps=  995 RMS= 0.97776E-02 Markov E=    -400.2165507     t=   283356.5
Qu      72096 E=     -400.2165692592 steps=  485 RMS= 0.65825E-03 Markov E=    -400.2165507     t=   283358.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72097  did not converge
Qu      72097 E=     -381.1446647650 steps=  995 RMS= 0.13190E-01 Markov E=    -400.2165693     t=   283362.4
Qu      72098 E=     -388.3471195606 steps= 1043 RMS= 0.97710E-03 Markov E=    -400.2165693     t=   283366.8
Qu      72099 E=     -379.5623859192 steps=  826 RMS= 0.71826E-03 Markov E=    -400.2165693     t=   283369.9
Qu      72100 E=     -400.2165113616 steps=  369 RMS= 0.88535E-03 Markov E=    -400.2165693     t=   283370.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72101  did not converge
Qu      72101 E=     -388.8988643470 steps=  998 RMS= 0.84983E-02 Markov E=    -400.2165114     t=   283375.4
Qu      72102 E=     -400.2165406256 steps=  512 RMS= 0.95914E-03 Markov E=    -400.2165114     t=   283377.1
Qu      72103 E=     -398.8983716991 steps=  463 RMS= 0.96099E-03 Markov E=    -400.2165406     t=   283378.6
Qu      72104 E=     -399.1773248507 steps=  903 RMS= 0.74964E-03 Markov E=    -400.2165406     t=   283382.3
Qu      72105 E=     -394.0223822031 steps=  907 RMS= 0.55665E-03 Markov E=    -399.1773249     t=   283386.1
Qu      72106 E=     -389.4097051141 steps=  838 RMS= 0.81632E-03 Markov E=    -399.1773249     t=   283389.6
Qu      72107 E=     -397.2474182646 steps=  839 RMS= 0.95154E-03 Markov E=    -399.1773249     t=   283393.1
Qu      72108 E=     -400.2165366623 steps=  819 RMS= 0.95692E-03 Markov E=    -399.1773249     t=   283396.5
Qu      72109 E=     -399.8076076783 steps=  840 RMS= 0.98293E-03 Markov E=    -400.2165367     t=   283399.8
Qu      72110 E=     -397.3140539282 steps=  647 RMS= 0.85235E-03 Markov E=    -400.2165367     t=   283402.3
Qu      72111 E=     -390.1314384466 steps=  815 RMS= 0.71820E-03 Markov E=    -397.3140539     t=   283405.7
Qu      72112 E=     -389.3983326054 steps=  723 RMS= 0.91908E-03 Markov E=    -397.3140539     t=   283408.5
Qu      72113 E=     -400.2165064672 steps=  445 RMS= 0.89228E-03 Markov E=    -397.3140539     t=   283409.9
Qu      72114 E=     -400.2165670030 steps=  464 RMS= 0.69404E-03 Markov E=    -400.2165065     t=   283411.4
Qu      72115 E=     -399.3395427338 steps=  512 RMS= 0.96382E-03 Markov E=    -400.2165670     t=   283413.1
Qu      72116 E=     -399.3395232582 steps=  494 RMS= 0.95800E-03 Markov E=    -399.3395427     t=   283414.7
Qu      72117 E=     -380.6795910975 steps=  735 RMS= 0.86123E-03 Markov E=    -399.3395233     t=   283417.6
Qu      72118 E=     -388.1628511927 steps=  861 RMS= 0.77934E-03 Markov E=    -399.3395233     t=   283421.1
Qu      72119 E=     -399.3429812324 steps=  691 RMS= 0.90974E-03 Markov E=    -399.3395233     t=   283423.8
Qu      72120 E=     -388.8247068527 steps=  700 RMS= 0.77580E-03 Markov E=    -399.3429812     t=   283426.4
Qu      72121 E=     -378.7228553581 steps= 1148 RMS= 0.97152E-03 Markov E=    -399.3429812     t=   283431.5
Qu      72122 E=     -398.1514700626 steps=  618 RMS= 0.97291E-03 Markov E=    -399.3429812     t=   283433.8
Qu      72123 E=     -398.1525940640 steps=  771 RMS= 0.96318E-03 Markov E=    -398.1514701     t=   283436.9
Qu      72124 E=     -398.1514353945 steps=  356 RMS= 0.89396E-03 Markov E=    -398.1525941     t=   283437.9
Qu      72125 E=     -383.6765733229 steps=  646 RMS= 0.90124E-03 Markov E=    -398.1514354     t=   283440.3
Qu      72126 E=     -398.1515005167 steps=  441 RMS= 0.94146E-03 Markov E=    -398.1514354     t=   283441.6
Qu      72127 E=     -378.2151848424 steps=  719 RMS= 0.93139E-03 Markov E=    -398.1515005     t=   283444.4
Qu      72128 E=     -398.1536281373 steps=  559 RMS= 0.78390E-03 Markov E=    -398.1515005     t=   283446.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72129  did not converge
Qu      72129 E=     -394.4354989982 steps=  990 RMS= 0.75149E-02 Markov E=    -398.1536281     t=   283450.8
Qu      72130 E=     -378.0257909670 steps=  919 RMS= 0.96230E-03 Markov E=    -398.1536281     t=   283454.7
Qu      72131 E=     -398.1514793521 steps=  713 RMS= 0.89434E-03 Markov E=    -398.1536281     t=   283457.6
Qu      72132 E=     -379.3648485976 steps=  939 RMS= 0.64127E-03 Markov E=    -398.1514794     t=   283461.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      72133 E=     -398.1514979977 steps= 1368 RMS= 0.86250E-03 Markov E=    -398.1514794     t=   283466.7
Qu      72134 E=     -391.4416710234 steps=  689 RMS= 0.82937E-03 Markov E=    -398.1514980     t=   283469.5
Qu      72135 E=     -394.4350407556 steps=  655 RMS= 0.99487E-03 Markov E=    -398.1514980     t=   283472.0
Qu      72136 E=     -397.4561163162 steps= 1389 RMS= 0.99661E-03 Markov E=    -398.1514980     t=   283478.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72137  did not converge
Qu      72137 E=     -386.5237298081 steps=  984 RMS= 0.32587E-01 Markov E=    -398.1514980     t=   283482.6
Qu      72138 E=     -398.1522457540 steps=  567 RMS= 0.98877E-03 Markov E=    -398.1514980     t=   283484.7
Qu      72139 E=     -382.8232832672 steps=  463 RMS= 0.70285E-03 Markov E=    -398.1522458     t=   283486.2
Qu      72140 E=   151836.9576170270 steps= 5839 RMS= 0.64241E-03 Markov E=    -398.1522458     t=   283516.9
Qu      72141 E=     2078.2656315908 steps=  722 RMS= 0.85835E-03 Markov E=    -398.1522458     t=   283519.9
Qu      72142 E=     -399.3395140808 steps=  448 RMS= 0.93936E-03 Markov E=    -398.1522458     t=   283521.3
Qu      72143 E=     -399.0657835973 steps=  481 RMS= 0.99626E-03 Markov E=    -399.3395141     t=   283522.9
Qu      72144 E=     -399.3395577862 steps=  460 RMS= 0.70909E-03 Markov E=    -399.3395141     t=   283524.4
Qu      72145 E=     -396.6473119840 steps=  729 RMS= 0.90161E-03 Markov E=    -399.3395578     t=   283527.3
Qu      72146 E=     -399.3395159157 steps=  706 RMS= 0.88160E-03 Markov E=    -399.3395578     t=   283530.1
Qu      72147 E=     -389.4493307241 steps=  834 RMS= 0.99060E-03 Markov E=    -399.3395159     t=   283533.4
Qu      72148 E=     -391.6096243915 steps=  700 RMS= 0.96845E-03 Markov E=    -399.3395159     t=   283536.2
Qu      72149 E=     -399.3465408541 steps=  671 RMS= 0.83845E-03 Markov E=    -399.3395159     t=   283538.7
Qu      72150 E=     -381.9396653271 steps=  847 RMS= 0.86330E-03 Markov E=    -399.3465409     t=   283542.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      72151 E=     -399.2979633409 steps=  512 RMS= 0.85856E-03 Markov E=    -399.3465409     t=   283543.8
Qu      72152 E=     -393.5181272882 steps= 1160 RMS= 0.41021E-03 Markov E=    -399.2979633     t=   283548.8
Qu      72153 E=     -373.8749181901 steps=  968 RMS= 0.93034E-03 Markov E=    -399.2979633     t=   283553.0
Qu      72154 E=     -398.8186898276 steps=  684 RMS= 0.97039E-03 Markov E=    -399.2979633     t=   283555.7
Qu      72155 E=     -387.1024345519 steps= 1088 RMS= 0.81807E-03 Markov E=    -398.8186898     t=   283560.5
Qu      72156 E=     -398.8186978779 steps=  591 RMS= 0.96152E-03 Markov E=    -398.8186898     t=   283562.7
Qu      72157 E=     -390.3237499442 steps= 1120 RMS= 0.91389E-03 Markov E=    -398.8186979     t=   283567.6
Qu      72158 E=     -398.8187047880 steps=  564 RMS= 0.86051E-03 Markov E=    -398.8186979     t=   283569.6
Qu      72159 E=     2985.1049280284 steps=  915 RMS= 0.68818E-03 Markov E=    -398.8187048     t=   283573.5
Qu      72160 E=     -395.7519884284 steps=  833 RMS= 0.84960E-03 Markov E=    -398.8187048     t=   283576.8
Qu      72161 E=     -398.8186039150 steps=  374 RMS= 0.84516E-03 Markov E=    -398.8187048     t=   283577.9
Qu      72162 E=     -384.1984863364 steps=  628 RMS= 0.99516E-03 Markov E=    -398.8186039     t=   283580.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72163  did not converge
Qu      72163 E=     -391.2730297300 steps=  997 RMS=  103.01     Markov E=    -398.8186039     t=   283584.5
Qu      72164 E=     -398.4176780745 steps=  706 RMS= 0.81457E-03 Markov E=    -398.8186039     t=   283587.2
Qu      72165 E=     -365.5902502896 steps=  892 RMS= 0.98778E-03 Markov E=    -398.4176781     t=   283591.1
Qu      72166 E=     -395.8993932252 steps= 1161 RMS= 0.54485E-03 Markov E=    -398.4176781     t=   283596.2
Qu      72167 E=     -398.8186853554 steps=  701 RMS= 0.99874E-03 Markov E=    -398.4176781     t=   283599.0
Qu      72168 E=     -390.8340600125 steps=  880 RMS= 0.71992E-03 Markov E=    -398.8186854     t=   283602.6
Qu      72169 E=     -385.8245122250 steps=  711 RMS= 0.74417E-03 Markov E=    -398.8186854     t=   283605.4
Qu      72170 E=     -388.7923646331 steps=  669 RMS= 0.92876E-03 Markov E=    -398.8186854     t=   283608.0
Qu      72171 E=     -398.8186733574 steps=  382 RMS= 0.85822E-03 Markov E=    -398.8186854     t=   283609.1
Qu      72172 E=     -398.8186956630 steps=  603 RMS= 0.89893E-03 Markov E=    -398.8186734     t=   283611.4
Qu      72173 E=     -398.8186919020 steps=  538 RMS= 0.90747E-03 Markov E=    -398.8186957     t=   283613.3
Qu      72174 E=     -400.2028685867 steps=  653 RMS= 0.79554E-03 Markov E=    -398.8186919     t=   283615.8
Qu      72175 E=     -400.2034367373 steps=  510 RMS= 0.96195E-03 Markov E=    -400.2028686     t=   283617.5
Qu      72176 E=     -396.4814792122 steps=  949 RMS= 0.95155E-03 Markov E=    -400.2034367     t=   283621.3
Qu      72177 E=     -396.9707715972 steps=  779 RMS= 0.94208E-03 Markov E=    -400.2034367     t=   283624.5
Qu      72178 E=     -399.9692905287 steps=  586 RMS= 0.88667E-03 Markov E=    -400.2034367     t=   283626.7
Qu      72179 E=     -399.9656040069 steps=  605 RMS= 0.93338E-03 Markov E=    -399.9692905     t=   283628.9
Qu      72180 E=     -400.2026952442 steps=  645 RMS= 0.97267E-03 Markov E=    -399.9656040     t=   283631.3
Qu      72181 E=     -390.5244718138 steps=  754 RMS= 0.89172E-03 Markov E=    -400.2026952     t=   283634.3
Qu      72182 E=     3306.1162114256 steps=  766 RMS= 0.98613E-03 Markov E=    -400.2026952     t=   283637.5
Qu      72183 E=     -400.2028225737 steps=  464 RMS= 0.80929E-03 Markov E=    -400.2026952     t=   283639.0
Qu      72184 E=     -372.5674095005 steps=  845 RMS= 0.60274E-03 Markov E=    -400.2028226     t=   283642.4
Qu      72185 E=     -393.6100864482 steps=  811 RMS= 0.81208E-03 Markov E=    -400.2028226     t=   283645.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72186  did not converge
Qu      72186 E=     -374.2084329969 steps=  997 RMS= 0.52666E-02 Markov E=    -400.2028226     t=   283649.7
Qu      72187 E=     -392.5481537804 steps=  796 RMS= 0.90673E-03 Markov E=    -400.2028226     t=   283653.0
Qu      72188 E=     -400.2032900583 steps=  582 RMS= 0.78213E-03 Markov E=    -400.2028226     t=   283655.0
Qu      72189 E=   147514.5284524483 steps= 4289 RMS= 0.89431E-03 Markov E=    -400.2032901     t=   283677.6
Qu      72190 E=     -400.2028745001 steps=  684 RMS= 0.82347E-03 Markov E=    -400.2032901     t=   283680.3
Qu      72191 E=     -400.2028474282 steps=  620 RMS= 0.85129E-03 Markov E=    -400.2028745     t=   283682.7
Qu      72192 E=     -400.2028130052 steps=  418 RMS= 0.93496E-03 Markov E=    -400.2028474     t=   283684.0
Qu      72193 E=     -403.4471503364 steps=  662 RMS= 0.99462E-03 Markov E=    -400.2028130     t=   283686.6
Qu      72194 E=     -403.4479642718 steps=  792 RMS= 0.95981E-03 Markov E=    -403.4471503     t=   283689.9
Qu      72195 E=     -404.8595501112 steps=  695 RMS= 0.84043E-03 Markov E=    -403.4479643     t=   283692.6
Qu      72196 E=     2089.8511690883 steps=  706 RMS= 0.92885E-03 Markov E=    -404.8595501     t=   283695.4
Qu      72197 E=     -388.7156421205 steps=  585 RMS= 0.94297E-03 Markov E=    -404.8595501     t=   283697.6
Qu      72198 E=     -404.9196316086 steps=  656 RMS= 0.97615E-03 Markov E=    -404.8595501     t=   283700.1
Qu      72199 E=     -399.1528367764 steps=  616 RMS= 0.96278E-03 Markov E=    -404.9196316     t=   283702.4
Qu      72200 E=     -401.6800833231 steps= 1154 RMS= 0.71215E-03 Markov E=    -404.9196316     t=   283707.7
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
WARNING - Quench   72201  did not converge
Qu      72201 E=  1697137.7345068050 steps=10000 RMS=  3.0749     Markov E=    -404.9196316     t=   283764.3
Qu      72202 E=     -397.2303399435 steps=  490 RMS= 0.79041E-03 Markov E=    -404.9196316     t=   283766.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72203  did not converge
Qu      72203 E=   415636.5868174473 steps= 9858 RMS= 0.24949E-01 Markov E=    -404.9196316     t=   283820.2
Qu      72204 E=     -396.8622117651 steps=  819 RMS= 0.76014E-03 Markov E=    -404.9196316     t=   283823.6
Qu      72205 E=     -404.0892588203 steps=  385 RMS= 0.99637E-03 Markov E=    -404.9196316     t=   283824.7
Qu      72206 E=     -392.7987075299 steps=  685 RMS= 0.94516E-03 Markov E=    -404.9196316     t=   283827.3
Qu      72207 E=     -392.4424603195 steps=  759 RMS= 0.89334E-03 Markov E=    -404.9196316     t=   283830.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72208  did not converge
Qu      72208 E=   388582.0814919409 steps= 9003 RMS= 0.55579E-02 Markov E=    -404.9196316     t=   283882.0
Qu      72209 E=     -403.5710773516 steps=  866 RMS= 0.68601E-03 Markov E=    -404.9196316     t=   283885.7
Qu      72210 E=     -392.5598335467 steps=  638 RMS= 0.88050E-03 Markov E=    -404.9196316     t=   283888.2
Qu      72211 E=     -404.9248753692 steps=  584 RMS= 0.94991E-03 Markov E=    -404.9196316     t=   283890.4
Qu      72212 E=     -399.3245911808 steps=  679 RMS= 0.87346E-03 Markov E=    -404.9248754     t=   283893.1
Qu      72213 E=     -391.8701032770 steps=  591 RMS= 0.97612E-03 Markov E=    -404.9248754     t=   283895.4
Qu      72214 E=     -390.6010716932 steps=  722 RMS= 0.95120E-03 Markov E=    -404.9248754     t=   283898.2
Qu      72215 E=     -403.0442776006 steps=  980 RMS= 0.95554E-03 Markov E=    -404.9248754     t=   283902.4
Qu      72216 E=     -404.8505201382 steps=  446 RMS= 0.96352E-03 Markov E=    -404.9248754     t=   283903.9
Qu      72217 E=     -404.9248870505 steps=  334 RMS= 0.80654E-03 Markov E=    -404.8505201     t=   283904.8
Qu      72218 E=     -394.6950312530 steps=  757 RMS= 0.82517E-03 Markov E=    -404.9248871     t=   283907.8
Qu      72219 E=     -397.1935779108 steps=  656 RMS= 0.58378E-03 Markov E=    -404.9248871     t=   283910.2
Qu      72220 E=     -398.2422561177 steps=  894 RMS= 0.76326E-03 Markov E=    -404.9248871     t=   283913.9
Qu      72221 E=     -393.2853442171 steps=  680 RMS= 0.66368E-03 Markov E=    -404.9248871     t=   283916.5
Qu      72222 E=     -388.1532988555 steps=  474 RMS= 0.97346E-03 Markov E=    -404.9248871     t=   283918.1
Qu      72223 E=     -403.1933275672 steps=  590 RMS= 0.90077E-03 Markov E=    -404.9248871     t=   283920.2
Qu      72224 E=     -394.4251866063 steps=  784 RMS= 0.71624E-03 Markov E=    -404.9248871     t=   283923.3
WARNING - Quench   72225  did not converge
Qu      72225 E=   405251.0017442091 steps=10000 RMS= 0.53648     Markov E=    -404.9248871     t=   283978.8
Qu      72226 E=     -403.0448181886 steps=  726 RMS= 0.94504E-03 Markov E=    -404.9248871     t=   283981.8
WARNING - Quench   72227  did not converge
Qu      72227 E=   387932.8367044734 steps=10000 RMS= 0.97908E-01 Markov E=    -404.9248871     t=   284038.8
Qu      72228 E=     -378.9536586328 steps=  842 RMS= 0.79861E-03 Markov E=    -404.9248871     t=   284042.5
Qu      72229 E=     -384.3823832312 steps=  530 RMS= 0.91232E-03 Markov E=    -404.9248871     t=   284044.4
Qu      72230 E=     -394.5888364782 steps=  835 RMS= 0.62478E-03 Markov E=    -404.9248871     t=   284047.9
Qu      72231 E=     -402.8025965674 steps=  909 RMS= 0.83246E-03 Markov E=    -404.9248871     t=   284051.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72232  did not converge
Qu      72232 E=  1479196.0920264550 steps= 8587 RMS= 0.76737E-02 Markov E=    -404.9248871     t=   284098.9
Qu      72233 E=     6651.4027186456 steps= 1041 RMS= 0.84791E-03 Markov E=    -404.9248871     t=   284103.6
Qu      72234 E=     -403.3266260617 steps=  481 RMS= 0.98448E-03 Markov E=    -404.9248871     t=   284105.2
Qu      72235 E=     -395.9192479762 steps=  815 RMS= 0.75642E-03 Markov E=    -404.9248871     t=   284108.5
Qu      72236 E=     -399.0785309397 steps=  682 RMS= 0.91677E-03 Markov E=    -404.9248871     t=   284111.3
Qu      72237 E=     -404.6566712892 steps=  672 RMS= 0.84462E-03 Markov E=    -404.9248871     t=   284113.9
Qu      72238 E=     -395.2293615179 steps=  940 RMS= 0.95241E-03 Markov E=    -404.6566713     t=   284117.8
Qu      72239 E=     -394.6013666209 steps=  798 RMS= 0.87282E-03 Markov E=    -404.6566713     t=   284121.0
WARNING - Quench   72240  did not converge
Qu      72240 E=   387943.8892489211 steps=10000 RMS= 0.96477     Markov E=    -404.6566713     t=   284176.7
Qu      72241 E=     2093.2455285017 steps=  666 RMS= 0.99793E-03 Markov E=    -404.6566713     t=   284179.4
Qu      72242 E=     -386.7494508376 steps=  570 RMS= 0.82553E-03 Markov E=    -404.6566713     t=   284181.5
Qu      72243 E=     -399.2230919104 steps= 1070 RMS= 0.96542E-03 Markov E=    -404.6566713     t=   284186.4
Qu      72244 E=     -383.8773511274 steps=  755 RMS= 0.93933E-03 Markov E=    -404.6566713     t=   284189.4
Qu      72245 E=     -395.8256122287 steps=  717 RMS= 0.98616E-03 Markov E=    -404.6566713     t=   284192.1
Qu      72246 E=     -399.5024228619 steps=  795 RMS= 0.95260E-03 Markov E=    -404.6566713     t=   284195.5
Qu      72247 E=     -392.4651650093 steps=  652 RMS= 0.94134E-03 Markov E=    -404.6566713     t=   284198.1
Qu      72248 E=     -404.2595802891 steps=  853 RMS= 0.98647E-03 Markov E=    -404.6566713     t=   284201.8
Qu      72249 E=     -392.6398899163 steps=  599 RMS= 0.91577E-03 Markov E=    -404.2595803     t=   284204.1
Qu      72250 E=     -406.3473014032 steps=  651 RMS= 0.99622E-03 Markov E=    -404.2595803     t=   284206.7
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      72251 E=     -406.3473014677 steps=  362 RMS= 0.94906E-03 Markov E=    -406.3473014     t=   284207.8
Qu      72252 E=     -393.3152157923 steps=  667 RMS= 0.99487E-03 Markov E=    -406.3473015     t=   284210.5
Qu      72253 E=     -402.1160413620 steps=  673 RMS= 0.81316E-03 Markov E=    -406.3473015     t=   284213.2
Qu      72254 E=     -406.3471702916 steps=  862 RMS= 0.81479E-03 Markov E=    -406.3473015     t=   284217.0
Qu      72255 E=     -400.2785656290 steps=  979 RMS= 0.98687E-03 Markov E=    -406.3471703     t=   284221.4
Qu      72256 E=     -406.3473030112 steps=  418 RMS= 0.98207E-03 Markov E=    -406.3471703     t=   284222.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72257  did not converge
Qu      72257 E=     -388.3872260406 steps=  979 RMS= 0.46446E-01 Markov E=    -406.3473030     t=   284227.0
Qu      72258 E=     -402.7037496692 steps=  691 RMS= 0.81653E-03 Markov E=    -406.3473030     t=   284229.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72259  did not converge
Qu      72259 E=   432523.1633752332 steps= 7211 RMS= 0.49716E-02 Markov E=    -406.3473030     t=   284270.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      72260 E=     -399.2583916502 steps=  719 RMS= 0.98450E-03 Markov E=    -406.3473030     t=   284273.0
Qu      72261 E=     -402.7567830751 steps=  939 RMS= 0.85686E-03 Markov E=    -406.3473030     t=   284277.1
Qu      72262 E=     -389.6349777440 steps= 1157 RMS= 0.99595E-03 Markov E=    -406.3473030     t=   284282.5
Qu      72263 E=     -405.1971307717 steps=  754 RMS= 0.79509E-03 Markov E=    -406.3473030     t=   284285.6
Qu      72264 E=     -395.4162909806 steps=  613 RMS= 0.80276E-03 Markov E=    -406.3473030     t=   284287.8
Qu      72265 E=     -404.8844730807 steps=  491 RMS= 0.96689E-03 Markov E=    -406.3473030     t=   284289.5
Qu      72266 E=     -397.0537619007 steps=  720 RMS= 0.75687E-03 Markov E=    -406.3473030     t=   284292.5
Qu      72267 E=     -406.3658955071 steps=  400 RMS= 0.95367E-03 Markov E=    -406.3473030     t=   284293.7
Qu      72268 E=     -395.3831605739 steps=  711 RMS= 0.93565E-03 Markov E=    -406.3658955     t=   284296.5
Qu      72269 E=     -398.8020242729 steps=  799 RMS= 0.77993E-03 Markov E=    -406.3658955     t=   284299.9
Qu      72270 E=     -388.6615866817 steps=  677 RMS= 0.92564E-03 Markov E=    -406.3658955     t=   284302.4
Qu      72271 E=     -404.1911244019 steps=  849 RMS= 0.87335E-03 Markov E=    -406.3658955     t=   284306.0
Qu      72272 E=     -398.9376221843 steps=  659 RMS= 0.83050E-03 Markov E=    -406.3658955     t=   284308.5
Qu      72273 E=     -398.4903519714 steps=  649 RMS= 0.67583E-03 Markov E=    -406.3658955     t=   284311.0
Qu      72274 E=     -406.3472880024 steps=  383 RMS= 0.83000E-03 Markov E=    -406.3658955     t=   284312.2
Qu      72275 E=     -399.5207246086 steps=  500 RMS= 0.88274E-03 Markov E=    -406.3472880     t=   284313.7
Qu      72276 E=     -401.8820339674 steps=  784 RMS= 0.81123E-03 Markov E=    -406.3472880     t=   284316.4
Qu      72277 E=     -404.1810932588 steps= 1510 RMS= 0.82325E-03 Markov E=    -406.3472880     t=   284322.1
Qu      72278 E=     -390.4928177031 steps= 1195 RMS= 0.57832E-03 Markov E=    -406.3472880     t=   284326.6
Qu      72279 E=     -398.0217161191 steps=  680 RMS= 0.93050E-03 Markov E=    -406.3472880     t=   284328.9
Qu      72280 E=     -393.9551607505 steps=  782 RMS= 0.89442E-03 Markov E=    -406.3472880     t=   284331.5
Qu      72281 E=     -404.1438730180 steps=  524 RMS= 0.98143E-03 Markov E=    -406.3472880     t=   284333.0
Qu      72282 E=     -406.3473076195 steps=  346 RMS= 0.89258E-03 Markov E=    -406.3472880     t=   284333.9
Qu      72283 E=     -392.2042552402 steps=  512 RMS= 0.83663E-03 Markov E=    -406.3473076     t=   284335.5
Qu      72284 E=     2092.2320797901 steps= 1034 RMS= 0.86733E-03 Markov E=    -406.3473076     t=   284339.2
Qu      72285 E=     -395.6047477344 steps=  716 RMS= 0.71227E-03 Markov E=    -406.3473076     t=   284341.6
Qu      72286 E=     -406.3099769021 steps=  733 RMS= 0.72579E-03 Markov E=    -406.3473076     t=   284344.1
Qu      72287 E=     -379.1593525208 steps=  749 RMS= 0.89243E-03 Markov E=    -406.3099769     t=   284346.6
Qu      72288 E=     -404.1810792754 steps=  490 RMS= 0.89713E-03 Markov E=    -406.3099769     t=   284348.0
Qu      72289 E=     -399.6617609331 steps=  501 RMS= 0.96427E-03 Markov E=    -404.1810793     t=   284349.5
Qu      72290 E=     -404.1908419675 steps=  693 RMS= 0.91083E-03 Markov E=    -404.1810793     t=   284351.8
Qu      72291 E=     -392.4652101212 steps=  531 RMS= 0.93368E-03 Markov E=    -404.1908420     t=   284353.4
Qu      72292 E=     -406.3472654431 steps=  724 RMS= 0.94267E-03 Markov E=    -404.1908420     t=   284355.8
Qu      72293 E=     -404.4842235087 steps=  731 RMS= 0.82036E-03 Markov E=    -406.3472654     t=   284358.3
Qu      72294 E=     -401.5486174099 steps=  467 RMS= 0.97219E-03 Markov E=    -406.3472654     t=   284359.7
Qu      72295 E=     -380.3177442223 steps=  726 RMS= 0.71079E-03 Markov E=    -406.3472654     t=   284361.9
Qu      72296 E=     -388.0426239118 steps=  983 RMS= 0.82021E-03 Markov E=    -406.3472654     t=   284365.5
Qu      72297 E=     3267.5248836860 steps=  774 RMS= 0.80181E-03 Markov E=    -406.3472654     t=   284368.2
Qu      72298 E=     -406.6534256093 steps=  475 RMS= 0.82977E-03 Markov E=    -406.3472654     t=   284369.6
Qu      72299 E=     -378.6389428262 steps= 1008 RMS= 0.82202E-03 Markov E=    -406.6534256     t=   284373.3
Qu      72300 E=     2773.5180336665 steps=  754 RMS= 0.89117E-03 Markov E=    -406.6534256     t=   284376.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      72301 E=     -404.4008733546 steps=  385 RMS= 0.98064E-03 Markov E=    -406.6534256     t=   284377.1
Qu      72302 E=     -403.1529250233 steps=  516 RMS= 0.93956E-03 Markov E=    -406.6534256     t=   284378.6
Qu      72303 E=     -396.9928774194 steps=  827 RMS= 0.59158E-03 Markov E=    -406.6534256     t=   284381.5
Qu      72304 E=     2088.4884732524 steps=  795 RMS= 0.83876E-03 Markov E=    -406.6534256     t=   284384.3
Qu      72305 E=     -399.7235462662 steps=  673 RMS= 0.95748E-03 Markov E=    -406.6534256     t=   284386.5
Qu      72306 E=     -401.0439275074 steps=  739 RMS= 0.97558E-03 Markov E=    -406.6534256     t=   284389.0
Qu      72307 E=     -406.6534214886 steps=  472 RMS= 0.89503E-03 Markov E=    -406.6534256     t=   284390.4
Qu      72308 E=     -406.6534171318 steps=  429 RMS= 0.95299E-03 Markov E=    -406.6534215     t=   284391.6
Qu      72309 E=     -406.6533891831 steps=  422 RMS= 0.95175E-03 Markov E=    -406.6534171     t=   284392.8
Qu      72310 E=     -394.9724340367 steps=  833 RMS= 0.58048E-03 Markov E=    -406.6533892     t=   284395.5
Qu      72311 E=     -399.5630754706 steps=  892 RMS= 0.83487E-03 Markov E=    -406.6533892     t=   284398.8
Qu      72312 E=     -399.1545503227 steps= 1140 RMS= 0.94788E-03 Markov E=    -406.6533892     t=   284403.1
Qu      72313 E=     2088.1768842645 steps=  809 RMS= 0.98267E-03 Markov E=    -406.6533892     t=   284405.9
Qu      72314 E=     -391.1894530199 steps=  916 RMS= 0.79519E-03 Markov E=    -406.6533892     t=   284409.1
Qu      72315 E=     -379.8343974790 steps=  983 RMS= 0.68613E-03 Markov E=    -406.6533892     t=   284412.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72316  did not converge
Qu      72316 E=   603022.1518104736 steps= 7837 RMS= 0.10113E-01 Markov E=    -406.6533892     t=   284448.0
THR  10 in SEG  1 has failed the amide bond check with angle69.846 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      72317 E=     2096.5950701515 steps=  757 RMS= 0.85059E-03 Markov E=    -406.6533892     t=   284450.6
Qu      72318 E=     -401.7996587721 steps=  898 RMS= 0.99468E-03 Markov E=    -406.6533892     t=   284453.6
Qu      72319 E=     -404.4008719178 steps=  505 RMS= 0.98348E-03 Markov E=    -406.6533892     t=   284455.1
Qu      72320 E=     -401.2568158466 steps=  710 RMS= 0.91465E-03 Markov E=    -404.4008719     t=   284457.4
Qu      72321 E=     -401.6331215486 steps=  709 RMS= 0.93576E-03 Markov E=    -404.4008719     t=   284459.8
Qu      72322 E=     -404.4008018186 steps=  457 RMS= 0.94340E-03 Markov E=    -404.4008719     t=   284461.1
Qu      72323 E=     -398.1727392567 steps=  496 RMS= 0.71639E-03 Markov E=    -404.4008018     t=   284462.5
Qu      72324 E=     -390.8517423386 steps=  596 RMS= 0.90160E-03 Markov E=    -404.4008018     t=   284464.4
Qu      72325 E=     2979.2863639367 steps=  577 RMS= 0.87289E-03 Markov E=    -404.4008018     t=   284466.2
Qu      72326 E=     -404.4008758509 steps=  446 RMS= 0.87174E-03 Markov E=    -404.4008018     t=   284467.4
Qu      72327 E=     -393.1925662518 steps=  639 RMS= 0.98667E-03 Markov E=    -404.4008759     t=   284469.6
Qu      72328 E=     -390.4390715367 steps=  556 RMS= 0.69590E-03 Markov E=    -404.4008759     t=   284471.2
Qu      72329 E=     -406.6534258789 steps=  497 RMS= 0.95383E-03 Markov E=    -404.4008759     t=   284472.7
Qu      72330 E=     -395.7030625014 steps=  512 RMS= 0.95958E-03 Markov E=    -406.6534259     t=   284474.2
Qu      72331 E=     -394.5416388266 steps=  666 RMS= 0.92875E-03 Markov E=    -406.6534259     t=   284476.3
Qu      72332 E=     -406.6534157732 steps=  418 RMS= 0.64896E-03 Markov E=    -406.6534259     t=   284477.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72333  did not converge
Qu      72333 E=   419322.6381002656 steps= 9011 RMS= 0.47668E-02 Markov E=    -406.6534158     t=   284516.8
Qu      72334 E=     -391.1011065731 steps=  588 RMS= 0.91856E-03 Markov E=    -406.6534158     t=   284518.7
Qu      72335 E=     -404.4009811287 steps=  437 RMS= 0.98476E-03 Markov E=    -406.6534158     t=   284519.9
Qu      72336 E=     -389.1352983913 steps=  920 RMS= 0.80265E-03 Markov E=    -406.6534158     t=   284523.1
Qu      72337 E=     -404.4008619937 steps=  471 RMS= 0.76436E-03 Markov E=    -406.6534158     t=   284524.5
Qu      72338 E=     -401.1342511327 steps=  703 RMS= 0.77573E-03 Markov E=    -406.6534158     t=   284526.8
Qu      72339 E=     -386.0086517377 steps=  525 RMS= 0.78761E-03 Markov E=    -406.6534158     t=   284528.4
Qu      72340 E=     -390.3760519191 steps=  703 RMS= 0.96795E-03 Markov E=    -406.6534158     t=   284530.7
Qu      72341 E=     -395.9372638012 steps=  827 RMS= 0.79719E-03 Markov E=    -406.6534158     t=   284533.7
Qu      72342 E=     -401.6369329528 steps=  569 RMS= 0.83536E-03 Markov E=    -406.6534158     t=   284535.4
Qu      72343 E=     -407.0529118056 steps=  658 RMS= 0.75585E-03 Markov E=    -406.6534158     t=   284537.6
Qu      72344 E=     -398.5457184628 steps=  447 RMS= 0.81127E-03 Markov E=    -407.0529118     t=   284539.1
Qu      72345 E=     -404.8624409714 steps=  781 RMS= 0.81776E-03 Markov E=    -407.0529118     t=   284542.4
Qu      72346 E=     -393.1154425327 steps=  755 RMS= 0.92574E-03 Markov E=    -407.0529118     t=   284545.5
Qu      72347 E=     -391.3152083426 steps=  696 RMS= 0.78407E-03 Markov E=    -407.0529118     t=   284548.3
Qu      72348 E=     -401.2982650826 steps=  424 RMS= 0.94515E-03 Markov E=    -407.0529118     t=   284549.7
Qu      72349 E=     -399.4804495726 steps=  860 RMS= 0.73439E-03 Markov E=    -407.0529118     t=   284553.2
Qu      72350 E=     -399.1041327419 steps=  643 RMS= 0.76635E-03 Markov E=    -407.0529118     t=   284555.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      72351 E=     -407.0527277761 steps=  546 RMS= 0.92273E-03 Markov E=    -407.0529118     t=   284557.7
Qu      72352 E=     -403.7008753939 steps=  525 RMS= 0.98123E-03 Markov E=    -407.0527278     t=   284559.5
Qu      72353 E=   147601.9518491400 steps= 4520 RMS= 0.68121E-03 Markov E=    -407.0527278     t=   284583.8
Qu      72354 E=     -402.0923584783 steps=  401 RMS= 0.87159E-03 Markov E=    -407.0527278     t=   284585.0
Qu      72355 E=     -400.8755881734 steps=  780 RMS= 0.82220E-03 Markov E=    -402.0923585     t=   284588.3
Qu      72356 E=     -401.5725873182 steps=  515 RMS= 0.93315E-03 Markov E=    -400.8755882     t=   284590.1
Qu      72357 E=     -401.8914214237 steps=  421 RMS= 0.87148E-03 Markov E=    -401.5725873     t=   284591.4
Qu      72358 E=     -401.9678503917 steps=  757 RMS= 0.89579E-03 Markov E=    -401.8914214     t=   284594.5
Qu      72359 E=     -401.1607110053 steps=  349 RMS= 0.96620E-03 Markov E=    -401.9678504     t=   284595.5
Qu      72360 E=     -399.6456559211 steps=  442 RMS= 0.92539E-03 Markov E=    -401.9678504     t=   284596.9
Qu      72361 E=     -375.2229257875 steps=  675 RMS= 0.90165E-03 Markov E=    -399.6456559     t=   284599.6
Qu      72362 E=     -394.8905855665 steps=  766 RMS= 0.91671E-03 Markov E=    -399.6456559     t=   284602.7
Qu      72363 E=     -389.0243209303 steps=  901 RMS= 0.90338E-03 Markov E=    -399.6456559     t=   284606.6
Qu      72364 E=     -390.6312976946 steps=  442 RMS= 0.87988E-03 Markov E=    -399.6456559     t=   284608.0
Qu      72365 E=     -400.0952162787 steps=  823 RMS= 0.80171E-03 Markov E=    -399.6456559     t=   284611.5
Qu      72366 E=     -386.4650232357 steps=  702 RMS= 0.72002E-03 Markov E=    -400.0952163     t=   284614.3
Qu      72367 E=     -390.9682607440 steps=  781 RMS= 0.78182E-03 Markov E=    -400.0952163     t=   284617.5
Qu      72368 E=     -398.1592716711 steps=  835 RMS= 0.92640E-03 Markov E=    -400.0952163     t=   284621.1
Qu      72369 E=     -399.5608801613 steps=  395 RMS= 0.91622E-03 Markov E=    -400.0952163     t=   284622.3
Qu      72370 E=     -385.5459438768 steps=  877 RMS= 0.83120E-03 Markov E=    -399.5608802     t=   284626.0
Qu      72371 E=     -391.0490985418 steps=  821 RMS= 0.64237E-03 Markov E=    -399.5608802     t=   284629.5
Qu      72372 E=     -384.8916967211 steps=  898 RMS= 0.95275E-03 Markov E=    -399.5608802     t=   284633.3
Qu      72373 E=     -397.0548204500 steps=  756 RMS= 0.95656E-03 Markov E=    -399.5608802     t=   284636.4
Qu      72374 E=     -394.8912775954 steps= 1122 RMS= 0.42613E-03 Markov E=    -399.5608802     t=   284641.4
Qu      72375 E=     -397.0517599861 steps=  756 RMS= 0.72113E-03 Markov E=    -399.5608802     t=   284644.5
Qu      72376 E=     -393.6992663844 steps=  861 RMS= 0.92947E-03 Markov E=    -399.5608802     t=   284648.2
Qu      72377 E=     -399.5609132626 steps=  491 RMS= 0.93895E-03 Markov E=    -399.5608802     t=   284649.9
Qu      72378 E=     -387.8054649927 steps=  620 RMS= 0.78516E-03 Markov E=    -399.5609133     t=   284652.4
Qu      72379 E=     -381.0829218688 steps=  870 RMS= 0.85925E-03 Markov E=    -399.5609133     t=   284656.2
Qu      72380 E=     -395.6679018391 steps=  735 RMS= 0.97937E-03 Markov E=    -399.5609133     t=   284659.2
Qu      72381 E=     -391.0792913255 steps=  721 RMS= 0.89664E-03 Markov E=    -399.5609133     t=   284662.1
Qu      72382 E=     -400.2368588818 steps=  658 RMS= 0.73616E-03 Markov E=    -399.5609133     t=   284664.8
Qu      72383 E=     2971.5591954908 steps= 1124 RMS= 0.95942E-03 Markov E=    -400.2368589     t=   284670.0
Qu      72384 E=     2773.9668541251 steps=  968 RMS= 0.97111E-03 Markov E=    -400.2368589     t=   284674.5
Qu      72385 E=     -383.0245087606 steps=  649 RMS= 0.90233E-03 Markov E=    -400.2368589     t=   284676.9
Qu      72386 E=     -381.0748465750 steps=  934 RMS= 0.98683E-03 Markov E=    -400.2368589     t=   284680.9
Qu      72387 E=     -381.8406769156 steps=  790 RMS= 0.57972E-03 Markov E=    -400.2368589     t=   284684.2
Qu      72388 E=     -381.9968800523 steps=  714 RMS= 0.98228E-03 Markov E=    -400.2368589     t=   284687.1
Qu      72389 E=     -393.7596241194 steps=  633 RMS= 0.73290E-03 Markov E=    -400.2368589     t=   284689.5
Qu      72390 E=     -400.2368616863 steps=  430 RMS= 0.85882E-03 Markov E=    -400.2368589     t=   284690.9
Qu      72391 E=     -396.5424310034 steps=  400 RMS= 0.66415E-03 Markov E=    -400.2368617     t=   284692.1
Qu      72392 E=     -393.6910170417 steps=  762 RMS= 0.95924E-03 Markov E=    -396.5424310     t=   284695.2
Qu      72393 E=     -391.9891050250 steps=  815 RMS= 0.95947E-03 Markov E=    -396.5424310     t=   284698.6
Qu      72394 E=     -396.4444782206 steps=  457 RMS= 0.95999E-03 Markov E=    -396.5424310     t=   284700.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72395  did not converge
Qu      72395 E=   556237.9041622388 steps= 6608 RMS= 0.41388E-02 Markov E=    -396.4444782     t=   284736.8
Qu      72396 E=     -395.6131292866 steps=  495 RMS= 0.94415E-03 Markov E=    -396.4444782     t=   284738.5
Qu      72397 E=     -394.1139166850 steps=  810 RMS= 0.86004E-03 Markov E=    -396.4444782     t=   284741.9
Qu      72398 E=     -392.9371328638 steps=  824 RMS= 0.98091E-03 Markov E=    -394.1139167     t=   284745.5
Qu      72399 E=     -383.9810101285 steps=  779 RMS= 0.86126E-03 Markov E=    -394.1139167     t=   284748.6
Qu      72400 E=     -390.2602259497 steps=  741 RMS= 0.64521E-03 Markov E=    -394.1139167     t=   284751.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      72401 E=     -395.7447791875 steps=  670 RMS= 0.91460E-03 Markov E=    -394.1139167     t=   284754.5
Qu      72402 E=     -395.9814774377 steps=  557 RMS= 0.94458E-03 Markov E=    -395.7447792     t=   284756.5
Qu      72403 E=     -398.1003291925 steps=  706 RMS= 0.86565E-03 Markov E=    -395.9814774     t=   284759.5
Qu      72404 E=     -390.8421679019 steps=  870 RMS= 0.80102E-03 Markov E=    -398.1003292     t=   284763.4
WARNING - Quench   72405  did not converge
Qu      72405 E=  1015800.5232083210 steps=10000 RMS= 0.19965     Markov E=    -398.1003292     t=   284820.2
Qu      72406 E=     -396.5367867221 steps=  417 RMS= 0.96427E-03 Markov E=    -398.1003292     t=   284821.4
Qu      72407 E=     -395.9814436527 steps=  796 RMS= 0.44252E-03 Markov E=    -398.1003292     t=   284824.8
Qu      72408 E=     -394.3942701342 steps=  590 RMS= 0.93241E-03 Markov E=    -398.1003292     t=   284827.1
Qu      72409 E=     -394.5397929000 steps=  670 RMS= 0.91003E-03 Markov E=    -398.1003292     t=   284829.7
Qu      72410 E=     -393.6594838251 steps=  576 RMS= 0.90057E-03 Markov E=    -398.1003292     t=   284831.8
Qu      72411 E=     -387.3272850950 steps=  538 RMS= 0.92650E-03 Markov E=    -398.1003292     t=   284833.7
Qu      72412 E=     -394.2622798227 steps=  624 RMS= 0.95577E-03 Markov E=    -398.1003292     t=   284836.1
Qu      72413 E=     -384.7838073606 steps=  519 RMS= 0.98477E-03 Markov E=    -398.1003292     t=   284838.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72414  did not converge
Qu      72414 E=  1263788.2488009620 steps=  187 RMS=  910.67     Markov E=    -398.1003292     t=   284839.3
TRP   2 in SEG  1 has failed the amide bond check with angle60.595 IICD=     6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      72415 E=     -392.1676522048 steps=  348 RMS= 0.93933E-03 Markov E=    -398.1003292     t=   284840.2
Qu      72416 E=     -394.3977966909 steps=  684 RMS= 0.67107E-03 Markov E=    -398.1003292     t=   284843.1
Qu      72417 E=     -395.9814677745 steps=  692 RMS= 0.70201E-03 Markov E=    -398.1003292     t=   284845.9
Qu      72418 E=     -392.2391365110 steps=  748 RMS= 0.78745E-03 Markov E=    -398.1003292     t=   284849.1
Qu      72419 E=     -375.7455200105 steps=  972 RMS= 0.96787E-03 Markov E=    -398.1003292     t=   284853.5
WARNING - Quench   72420  did not converge
Qu      72420 E=  1068189.7940049720 steps=10000 RMS= 0.63164     Markov E=    -398.1003292     t=   284908.1
Qu      72421 E=     -398.1839458932 steps=  376 RMS= 0.93560E-03 Markov E=    -398.1003292     t=   284909.3
Qu      72422 E=     -397.3065761876 steps=  735 RMS= 0.68540E-03 Markov E=    -398.1839459     t=   284912.3
Qu      72423 E=     3314.8907329084 steps=  938 RMS= 0.71821E-03 Markov E=    -398.1839459     t=   284916.6
Qu      72424 E=     -397.6836557754 steps=  661 RMS= 0.98035E-03 Markov E=    -398.1839459     t=   284919.2
Qu      72425 E=     -397.4297180405 steps=  508 RMS= 0.82320E-03 Markov E=    -397.6836558     t=   284920.9
Qu      72426 E=     -379.9467160948 steps=  959 RMS= 0.83599E-03 Markov E=    -397.4297180     t=   284925.0
Qu      72427 E=     -397.4296949580 steps=  588 RMS= 0.88226E-03 Markov E=    -397.4297180     t=   284927.2
Qu      72428 E=     -397.3049217864 steps=  600 RMS= 0.91885E-03 Markov E=    -397.4296950     t=   284929.5
Qu      72429 E=     3290.6056271102 steps=  681 RMS= 0.97669E-03 Markov E=    -397.3049218     t=   284932.2
Qu      72430 E=     -396.4356230964 steps=  689 RMS= 0.94103E-03 Markov E=    -397.3049218     t=   284935.0
Qu      72431 E=   146677.7604386926 steps= 9806 RMS= 0.93426E-03 Markov E=    -397.3049218     t=   284989.3
Qu      72432 E=     -387.6410647001 steps= 1092 RMS= 0.93550E-03 Markov E=    -397.3049218     t=   284994.4
Qu      72433 E=     -393.2068676844 steps=  521 RMS= 0.95965E-03 Markov E=    -397.3049218     t=   284996.2
Qu      72434 E=     -382.0625556908 steps=  569 RMS= 0.84889E-03 Markov E=    -397.3049218     t=   284998.4
Qu      72435 E=     -398.3754556359 steps=  584 RMS= 0.98773E-03 Markov E=    -397.3049218     t=   285000.6
Qu      72436 E=     -381.3395196537 steps=  734 RMS= 0.85913E-03 Markov E=    -398.3754556     t=   285003.6
Qu      72437 E=     2096.2119055781 steps=  920 RMS= 0.75567E-03 Markov E=    -398.3754556     t=   285007.9
Qu      72438 E=     -395.3826898138 steps=  464 RMS= 0.87592E-03 Markov E=    -398.3754556     t=   285009.4
Qu      72439 E=     -397.6902902165 steps=  508 RMS= 0.98426E-03 Markov E=    -398.3754556     t=   285011.2
Qu      72440 E=     -385.4963107429 steps=  578 RMS= 0.62317E-03 Markov E=    -398.3754556     t=   285013.3
Qu      72441 E=     -398.4020934815 steps=  777 RMS= 0.81707E-03 Markov E=    -398.3754556     t=   285016.6
Qu      72442 E=     -397.3119841727 steps=  488 RMS= 0.95195E-03 Markov E=    -398.4020935     t=   285018.3
Qu      72443 E=     -396.5829612798 steps=  850 RMS= 0.93241E-03 Markov E=    -398.4020935     t=   285021.8
Qu      72444 E=     -397.6782806763 steps=  592 RMS= 0.90638E-03 Markov E=    -398.4020935     t=   285024.1
Qu      72445 E=     -391.4162369409 steps=  937 RMS= 0.94978E-03 Markov E=    -398.4020935     t=   285028.2
Qu      72446 E=     -378.3378725487 steps=  609 RMS= 0.85897E-03 Markov E=    -398.4020935     t=   285030.5
Qu      72447 E=     -397.3049339528 steps=  688 RMS= 0.66740E-03 Markov E=    -398.4020935     t=   285033.3
WARNING - Quench   72448  did not converge
Qu      72448 E=   971130.1127070623 steps=10000 RMS=  1.8699     Markov E=    -398.4020935     t=   285089.0
Qu      72449 E=   148340.9976600838 steps= 4193 RMS= 0.63495E-03 Markov E=    -398.4020935     t=   285112.1
Qu      72450 E=     -396.6295680931 steps=  656 RMS= 0.83287E-03 Markov E=    -398.4020935     t=   285114.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      72451 E=     -380.7867856160 steps=  615 RMS= 0.83622E-03 Markov E=    -398.4020935     t=   285117.1
Qu      72452 E=     -397.3119901525 steps=  457 RMS= 0.91364E-03 Markov E=    -398.4020935     t=   285118.6
Qu      72453 E=     -393.1899800489 steps=  515 RMS= 0.98440E-03 Markov E=    -397.3119902     t=   285120.4
Qu      72454 E=     -397.3119942686 steps=  511 RMS= 0.79786E-03 Markov E=    -397.3119902     t=   285122.2
Qu      72455 E=     -398.1591893465 steps=  664 RMS= 0.63909E-03 Markov E=    -397.3119943     t=   285124.9
Qu      72456 E=     -395.0790382048 steps=  650 RMS= 0.97899E-03 Markov E=    -398.1591893     t=   285127.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72457  did not converge
Qu      72457 E=  1456853.1152271790 steps= 6311 RMS= 0.12229E-01 Markov E=    -398.1591893     t=   285161.6
Qu      72458 E=     -395.1071926900 steps=  464 RMS= 0.84565E-03 Markov E=    -398.1591893     t=   285163.1
WARNING - Quench   72459  did not converge
Qu      72459 E=  1164268.5528675160 steps=10000 RMS= 0.18773     Markov E=    -398.1591893     t=   285219.7
Qu      72460 E=     -394.0933703755 steps=  477 RMS= 0.85127E-03 Markov E=    -398.1591893     t=   285221.3
Qu      72461 E=     -397.0733748780 steps=  614 RMS= 0.34900E-03 Markov E=    -398.1591893     t=   285223.7
Qu      72462 E=     -397.0811106964 steps=  751 RMS= 0.68428E-03 Markov E=    -398.1591893     t=   285226.5
Qu      72463 E=     -397.0733418076 steps=  487 RMS= 0.88537E-03 Markov E=    -398.1591893     t=   285227.9
Qu      72464 E=     -398.1591683260 steps=  717 RMS= 0.85228E-03 Markov E=    -397.0733418     t=   285230.4
Qu      72465 E=     -398.5685167398 steps=  722 RMS= 0.95682E-03 Markov E=    -398.1591683     t=   285232.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72466  did not converge
Qu      72466 E=   605608.2731466808 steps= 7806 RMS= 0.15578E-01 Markov E=    -398.5685167     t=   285268.0
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
THR  10 in SEG  1 has failed the amide bond check with angle73.007 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      72467 E=     -397.8215863832 steps=  867 RMS= 0.66219E-03 Markov E=    -398.5685167     t=   285270.9
Qu      72468 E=     -399.3368273738 steps=  516 RMS= 0.97556E-03 Markov E=    -397.8215864     t=   285272.4
Qu      72469 E=     -402.0494029838 steps=  514 RMS= 0.94184E-03 Markov E=    -399.3368274     t=   285273.9
Qu      72470 E=     2118.3671510316 steps=  790 RMS= 0.90017E-03 Markov E=    -402.0494030     t=   285276.6
Qu      72471 E=     -394.0640538401 steps=  868 RMS= 0.97342E-03 Markov E=    -402.0494030     t=   285279.6
Qu      72472 E=     -401.6405416469 steps=  552 RMS= 0.83632E-03 Markov E=    -402.0494030     t=   285281.4
Qu      72473 E=     -395.2821752278 steps=  612 RMS= 0.97789E-03 Markov E=    -401.6405416     t=   285283.4
Qu      72474 E=     -401.5983358346 steps=  398 RMS= 0.99786E-03 Markov E=    -401.6405416     t=   285284.4
Qu      72475 E=     -401.5983503921 steps=  570 RMS= 0.87018E-03 Markov E=    -401.5983358     t=   285286.2
Qu      72476 E=     -391.6133485953 steps=  656 RMS= 0.96257E-03 Markov E=    -401.5983504     t=   285288.4
Qu      72477 E=     -395.2815159067 steps=  739 RMS= 0.81843E-03 Markov E=    -401.5983504     t=   285290.9
Qu      72478 E=     -395.9763138138 steps=  467 RMS= 0.95229E-03 Markov E=    -401.5983504     t=   285292.2
Qu      72479 E=     -398.4116766559 steps=  872 RMS= 0.96164E-03 Markov E=    -401.5983504     t=   285295.2
Qu      72480 E=   147219.9705485102 steps= 5490 RMS= 0.80248E-03 Markov E=    -401.5983504     t=   285319.0
Qu      72481 E=     -387.0267667993 steps=  831 RMS= 0.77776E-03 Markov E=    -401.5983504     t=   285321.9
Qu      72482 E=     -373.4553599850 steps=  933 RMS= 0.95545E-03 Markov E=    -401.5983504     t=   285325.3
Qu      72483 E=     -399.8260824816 steps=  722 RMS= 0.85131E-03 Markov E=    -401.5983504     t=   285327.7
Qu      72484 E=     -398.6925275175 steps=  676 RMS= 0.97271E-03 Markov E=    -401.5983504     t=   285329.9
Qu      72485 E=     -401.5158701558 steps=  586 RMS= 0.97584E-03 Markov E=    -401.5983504     t=   285331.7
Qu      72486 E=     -385.7005240381 steps=  859 RMS= 0.95625E-03 Markov E=    -401.5158702     t=   285334.7
Qu      72487 E=     -401.5983323988 steps=  419 RMS= 0.81860E-03 Markov E=    -401.5158702     t=   285335.9
Qu      72488 E=     -402.9665093269 steps=  540 RMS= 0.80888E-03 Markov E=    -401.5983324     t=   285337.5
Qu      72489 E=     -402.9329599718 steps=  802 RMS= 0.92463E-03 Markov E=    -402.9665093     t=   285340.3
Qu      72490 E=     -397.0229175045 steps=  855 RMS= 0.98973E-03 Markov E=    -402.9329600     t=   285343.2
Qu      72491 E=     -402.9785442002 steps=  795 RMS= 0.71040E-03 Markov E=    -402.9329600     t=   285345.9
Qu      72492 E=     -402.3257894102 steps=  390 RMS= 0.89516E-03 Markov E=    -402.9785442     t=   285347.0
Qu      72493 E=     -399.1649263778 steps=  537 RMS= 0.96257E-03 Markov E=    -402.3257894     t=   285348.6
Qu      72494 E=     -402.0189590290 steps=  521 RMS= 0.77136E-03 Markov E=    -402.3257894     t=   285350.2
Qu      72495 E=   146444.9400949231 steps= 3303 RMS= 0.93905E-03 Markov E=    -402.0189590     t=   285364.5
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      72496 E=     -391.2498672874 steps=  824 RMS= 0.91309E-03 Markov E=    -402.0189590     t=   285367.4
Qu      72497 E=     -388.1218755161 steps=  916 RMS= 0.67513E-03 Markov E=    -402.0189590     t=   285370.7
Qu      72498 E=     -398.2274231304 steps=  427 RMS= 0.84162E-03 Markov E=    -402.0189590     t=   285371.9
Qu      72499 E=     -396.3782642120 steps=  554 RMS= 0.90839E-03 Markov E=    -402.0189590     t=   285373.6
Qu      72500 E=     -383.7129617600 steps=  732 RMS= 0.90178E-03 Markov E=    -402.0189590     t=   285376.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      72501 E=     -395.4937028568 steps=  710 RMS= 0.58181E-03 Markov E=    -402.0189590     t=   285378.4
Qu      72502 E=     -375.6837917730 steps=  840 RMS= 0.89676E-03 Markov E=    -402.0189590     t=   285381.3
Qu      72503 E=     -402.6803336778 steps=  461 RMS= 0.93211E-03 Markov E=    -402.0189590     t=   285382.6
Qu      72504 E=     -395.7157198418 steps=  821 RMS= 0.94930E-03 Markov E=    -402.6803337     t=   285385.4
Qu      72505 E=     -395.2229939805 steps=  460 RMS= 0.92385E-03 Markov E=    -402.6803337     t=   285386.7
Qu      72506 E=     -394.6792338931 steps=  829 RMS= 0.76338E-03 Markov E=    -402.6803337     t=   285389.5
Qu      72507 E=     -394.6726992448 steps=  859 RMS= 0.97148E-03 Markov E=    -402.6803337     t=   285392.5
Qu      72508 E=     -402.7580740770 steps=  677 RMS= 0.90915E-03 Markov E=    -402.6803337     t=   285394.8
Qu      72509 E=     -392.6224067016 steps=  692 RMS= 0.86953E-03 Markov E=    -402.7580741     t=   285397.0
Qu      72510 E=     -402.8610144624 steps=  784 RMS= 0.84994E-03 Markov E=    -402.7580741     t=   285399.8
Qu      72511 E=     -395.4662179925 steps=  546 RMS= 0.90793E-03 Markov E=    -402.8610145     t=   285401.5
Qu      72512 E=     -389.2195625451 steps=  885 RMS= 0.89714E-03 Markov E=    -402.8610145     t=   285404.4
Qu      72513 E=     2791.9521600037 steps= 1055 RMS= 0.93799E-03 Markov E=    -402.8610145     t=   285408.3
Qu      72514 E=     -402.9664805920 steps=  641 RMS= 0.88148E-03 Markov E=    -402.8610145     t=   285410.4
Qu      72515 E=     -393.2584606867 steps=  645 RMS= 0.94343E-03 Markov E=    -402.9664806     t=   285412.5
Qu      72516 E=     -399.7060514198 steps=  460 RMS= 0.99669E-03 Markov E=    -402.9664806     t=   285413.8
Qu      72517 E=     -402.8545941302 steps=  852 RMS= 0.51659E-03 Markov E=    -399.7060514     t=   285416.8
Qu      72518 E=     -388.3231811063 steps=  445 RMS= 0.96480E-03 Markov E=    -402.8545941     t=   285418.0
Qu      72519 E=     -402.9665222528 steps=  779 RMS= 0.80826E-03 Markov E=    -402.8545941     t=   285420.7
Qu      72520 E=     -388.8830256285 steps=  827 RMS= 0.84466E-03 Markov E=    -402.9665223     t=   285423.7
Qu      72521 E=     -402.9664938026 steps=  403 RMS= 0.88031E-03 Markov E=    -402.9665223     t=   285424.8
Qu      72522 E=     -397.0231354796 steps=  623 RMS= 0.81613E-03 Markov E=    -402.9664938     t=   285426.8
Qu      72523 E=     -402.9898406997 steps=  504 RMS= 0.74075E-03 Markov E=    -402.9664938     t=   285428.3
Qu      72524 E=     -374.7982499916 steps= 1019 RMS= 0.74679E-03 Markov E=    -402.9898407     t=   285432.1
Qu      72525 E=     -402.9664732286 steps=  630 RMS= 0.96372E-03 Markov E=    -402.9898407     t=   285434.2
Qu      72526 E=     -396.3093910880 steps=  600 RMS= 0.99532E-03 Markov E=    -402.9664732     t=   285436.1
Qu      72527 E=     -399.1596522888 steps=  515 RMS= 0.95216E-03 Markov E=    -402.9664732     t=   285437.7
Qu      72528 E=     -402.6432873218 steps=  607 RMS= 0.92003E-03 Markov E=    -402.9664732     t=   285439.6
Qu      72529 E=     -402.3727538484 steps=  752 RMS= 0.99113E-03 Markov E=    -402.6432873     t=   285442.1
Qu      72530 E=     -396.6174759765 steps=  501 RMS= 0.91737E-03 Markov E=    -402.3727538     t=   285443.6
Qu      72531 E=     -402.3880817282 steps=  708 RMS= 0.84366E-03 Markov E=    -402.3727538     t=   285445.9
Qu      72532 E=     -402.3039659158 steps=  630 RMS= 0.86687E-03 Markov E=    -402.3880817     t=   285448.0
Qu      72533 E=     -402.3039862322 steps=  447 RMS= 0.86298E-03 Markov E=    -402.3039659     t=   285449.2
Qu      72534 E=     -388.9527276047 steps=  589 RMS= 0.92412E-03 Markov E=    -402.3039862     t=   285451.0
Qu      72535 E=     -402.3040194392 steps=  480 RMS= 0.74417E-03 Markov E=    -402.3039862     t=   285452.4
Qu      72536 E=     -396.7463781618 steps=  753 RMS= 0.93329E-03 Markov E=    -402.3040194     t=   285455.0
Qu      72537 E=     -396.7473023583 steps=  804 RMS= 0.73183E-03 Markov E=    -402.3040194     t=   285457.7
Qu      72538 E=     -400.1624421235 steps=  653 RMS= 0.59413E-03 Markov E=    -402.3040194     t=   285459.8
Qu      72539 E=     -402.3039907670 steps=  401 RMS= 0.90038E-03 Markov E=    -402.3040194     t=   285460.9
Qu      72540 E=     -400.2527649193 steps=  375 RMS= 0.80151E-03 Markov E=    -402.3039908     t=   285461.9
Qu      72541 E=     -402.3102298689 steps=  469 RMS= 0.98883E-03 Markov E=    -402.3039908     t=   285463.2
Qu      72542 E=     -393.2228030271 steps=  487 RMS= 0.87020E-03 Markov E=    -402.3102299     t=   285464.6
Qu      72543 E=     -402.8286915869 steps=  404 RMS= 0.67842E-03 Markov E=    -402.3102299     t=   285465.6
Qu      72544 E=     -396.4754328714 steps=  796 RMS= 0.84946E-03 Markov E=    -402.8286916     t=   285468.4
Qu      72545 E=     -383.9462960163 steps= 1207 RMS= 0.97244E-03 Markov E=    -402.8286916     t=   285472.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72546  did not converge
Qu      72546 E=   558533.1023667819 steps= 6462 RMS= 0.15524E-01 Markov E=    -402.8286916     t=   285501.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72547  did not converge
Qu      72547 E=   431512.6610959707 steps= 8586 RMS= 0.53629E-02 Markov E=    -402.8286916     t=   285538.9
Qu      72548 E=     -398.2097516144 steps=  611 RMS= 0.98931E-03 Markov E=    -402.8286916     t=   285540.9
Qu      72549 E=     -402.3706341926 steps=  712 RMS= 0.99656E-03 Markov E=    -402.8286916     t=   285543.3
Qu      72550 E=     2973.6036944718 steps=  695 RMS= 0.78927E-03 Markov E=    -402.3706342     t=   285545.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      72551 E=     -391.9209066821 steps=  673 RMS= 0.90773E-03 Markov E=    -402.3706342     t=   285547.8
Qu      72552 E=     -380.9117750427 steps=  906 RMS= 0.72888E-03 Markov E=    -402.3706342     t=   285551.0
Qu      72553 E=     -389.1142832366 steps=  907 RMS= 0.66060E-03 Markov E=    -402.3706342     t=   285554.0
Qu      72554 E=     -402.8286806845 steps=  523 RMS= 0.94671E-03 Markov E=    -402.3706342     t=   285555.5
Qu      72555 E=     -388.6214987419 steps=  676 RMS= 0.99256E-03 Markov E=    -402.8286807     t=   285557.7
Qu      72556 E=     -392.1042533145 steps=  609 RMS= 0.90760E-03 Markov E=    -402.8286807     t=   285559.6
Qu      72557 E=     -390.7867790422 steps= 1116 RMS= 0.97617E-03 Markov E=    -402.8286807     t=   285563.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72558  did not converge
Qu      72558 E=   600570.3693021944 steps= 5965 RMS= 0.74354E-02 Markov E=    -402.8286807     t=   285590.4
Qu      72559 E=     -402.5001223130 steps=  533 RMS= 0.84971E-03 Markov E=    -402.8286807     t=   285592.0
Qu      72560 E=     -402.3706396437 steps=  743 RMS= 0.97566E-03 Markov E=    -402.5001223     t=   285594.6
Qu      72561 E=     3311.2654304688 steps=  821 RMS= 0.90647E-03 Markov E=    -402.3706396     t=   285597.4
Qu      72562 E=     -402.3706007328 steps=  808 RMS= 0.92200E-03 Markov E=    -402.3706396     t=   285600.2
Qu      72563 E=     -402.8286774584 steps=  424 RMS= 0.75152E-03 Markov E=    -402.3706007     t=   285601.3
Qu      72564 E=     -384.9438191540 steps=  882 RMS= 0.85817E-03 Markov E=    -402.8286775     t=   285604.2
Qu      72565 E=     -398.1597316158 steps=  498 RMS= 0.97534E-03 Markov E=    -402.8286775     t=   285605.6
Qu      72566 E=     2088.5511989636 steps=  585 RMS= 0.91819E-03 Markov E=    -402.8286775     t=   285607.5
Qu      72567 E=   147015.2552325044 steps= 5811 RMS= 0.89763E-03 Markov E=    -402.8286775     t=   285631.7
Qu      72568 E=     -393.0722220367 steps=  782 RMS= 0.90533E-03 Markov E=    -402.8286775     t=   285634.3
Qu      72569 E=     -388.8390224942 steps=  634 RMS= 0.97504E-03 Markov E=    -402.8286775     t=   285636.3
Qu      72570 E=     -401.8431952624 steps=  559 RMS= 0.82323E-03 Markov E=    -402.8286775     t=   285638.0
Qu      72571 E=     -396.5986987379 steps=  514 RMS= 0.80160E-03 Markov E=    -402.8286775     t=   285639.6
Qu      72572 E=     -384.3918907634 steps=  761 RMS= 0.87236E-03 Markov E=    -402.8286775     t=   285642.1
Qu      72573 E=     -401.4465987815 steps=  932 RMS= 0.69495E-03 Markov E=    -402.8286775     t=   285645.4
Qu      72574 E=     -402.8286372397 steps=  318 RMS= 0.88044E-03 Markov E=    -402.8286775     t=   285646.1
Qu      72575 E=     -391.1562932150 steps=  445 RMS= 0.90540E-03 Markov E=    -402.8286372     t=   285647.4
Qu      72576 E=     -399.3261322173 steps=  575 RMS= 0.84565E-03 Markov E=    -402.8286372     t=   285649.2
Qu      72577 E=     -402.3706638205 steps=  515 RMS= 0.82442E-03 Markov E=    -402.8286372     t=   285650.7
Qu      72578 E=     -396.2430981399 steps=  741 RMS= 0.86591E-03 Markov E=    -402.3706638     t=   285653.2
Qu      72579 E=     -402.3706822838 steps=  870 RMS= 0.78760E-03 Markov E=    -402.3706638     t=   285656.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72580  did not converge
Qu      72580 E=   600905.1565656066 steps= 8551 RMS= 0.15964     Markov E=    -402.3706823     t=   285694.8
Qu      72581 E=     -388.0116475602 steps=  680 RMS= 0.93831E-03 Markov E=    -402.3706823     t=   285697.0
Qu      72582 E=     -387.5148093027 steps=  778 RMS= 0.71752E-03 Markov E=    -402.3706823     t=   285699.7
Qu      72583 E=     -400.8755647181 steps=  900 RMS= 0.96697E-03 Markov E=    -402.3706823     t=   285702.9
Qu      72584 E=     -395.7253733598 steps=  643 RMS= 0.94540E-03 Markov E=    -402.3706823     t=   285705.0
Qu      72585 E=     -384.2777251946 steps=  746 RMS= 0.72098E-03 Markov E=    -402.3706823     t=   285707.5
Qu      72586 E=     -398.0893088348 steps=  497 RMS= 0.76422E-03 Markov E=    -402.3706823     t=   285709.0
Qu      72587 E=     -402.3220143702 steps=  642 RMS= 0.97026E-03 Markov E=    -402.3706823     t=   285711.0
Qu      72588 E=     -395.7262935046 steps=  602 RMS= 0.85170E-03 Markov E=    -402.3220144     t=   285712.9
Qu      72589 E=     -381.8840585141 steps=  874 RMS= 0.89017E-03 Markov E=    -402.3220144     t=   285715.9
Qu      72590 E=     -402.4512768355 steps=  625 RMS= 0.90274E-03 Markov E=    -402.3220144     t=   285717.8
Qu      72591 E=     -387.8250576478 steps=  767 RMS= 0.92552E-03 Markov E=    -402.4512768     t=   285720.4
Qu      72592 E=     -404.1819267302 steps=  598 RMS= 0.96830E-03 Markov E=    -402.4512768     t=   285722.3
Qu      72593 E=     -399.6754730143 steps=  644 RMS= 0.95281E-03 Markov E=    -404.1819267     t=   285724.4
Qu      72594 E=     -400.9609161791 steps=  654 RMS= 0.83504E-03 Markov E=    -404.1819267     t=   285726.5
Qu      72595 E=     -379.6222067482 steps=  656 RMS= 0.91328E-03 Markov E=    -404.1819267     t=   285728.6
Qu      72596 E=     -404.1819146907 steps=  728 RMS= 0.81398E-03 Markov E=    -404.1819267     t=   285731.0
Qu      72597 E=     -397.5151064633 steps=  648 RMS= 0.77885E-03 Markov E=    -404.1819147     t=   285733.1
Qu      72598 E=     -384.3476926697 steps=  565 RMS= 0.92510E-03 Markov E=    -404.1819147     t=   285735.1
Qu      72599 E=     -392.2528313182 steps=  810 RMS= 0.84933E-03 Markov E=    -404.1819147     t=   285738.6
Qu      72600 E=     -404.1747344075 steps=  910 RMS= 0.95440E-03 Markov E=    -404.1819147     t=   285742.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      72601 E=     -399.1437096257 steps=  521 RMS= 0.77229E-03 Markov E=    -404.1747344     t=   285744.6
Qu      72602 E=     -402.8240019949 steps=  397 RMS= 0.89985E-03 Markov E=    -404.1747344     t=   285745.8
Qu      72603 E=     3293.7833010196 steps=  833 RMS= 0.95065E-03 Markov E=    -404.1747344     t=   285749.3
Qu      72604 E=     -390.4707727587 steps=  628 RMS= 0.87731E-03 Markov E=    -404.1747344     t=   285751.7
Qu      72605 E=     -397.8237868775 steps=  403 RMS= 0.74742E-03 Markov E=    -404.1747344     t=   285752.9
Qu      72606 E=     2088.3060690417 steps=  560 RMS= 0.93061E-03 Markov E=    -404.1747344     t=   285755.0
Qu      72607 E=     -393.1586391346 steps=  448 RMS= 0.98596E-03 Markov E=    -404.1747344     t=   285756.4
Qu      72608 E=     -387.4570746270 steps=  784 RMS= 0.75553E-03 Markov E=    -404.1747344     t=   285759.6
Qu      72609 E=     -401.2568348988 steps=  676 RMS= 0.82323E-03 Markov E=    -404.1747344     t=   285762.2
Qu      72610 E=     -404.1747697159 steps=  345 RMS= 0.84859E-03 Markov E=    -404.1747344     t=   285763.1
Qu      72611 E=     -379.3581828371 steps= 1355 RMS= 0.94212E-03 Markov E=    -404.1747697     t=   285769.4
Qu      72612 E=     -380.1229662451 steps=  698 RMS= 0.99979E-03 Markov E=    -404.1747697     t=   285772.0
Qu      72613 E=     -391.4896473022 steps=  765 RMS= 0.86286E-03 Markov E=    -404.1747697     t=   285775.1
Qu      72614 E=     -404.1747404486 steps=  660 RMS= 0.76286E-03 Markov E=    -404.1747697     t=   285777.7
Qu      72615 E=     -404.1747502788 steps=  439 RMS= 0.93523E-03 Markov E=    -404.1747404     t=   285779.0
Qu      72616 E=     -401.7949350168 steps=  442 RMS= 0.94650E-03 Markov E=    -404.1747503     t=   285780.4
Qu      72617 E=     -394.9407402494 steps=  453 RMS= 0.95353E-03 Markov E=    -404.1747503     t=   285781.9
Qu      72618 E=     -404.1210069589 steps=  566 RMS= 0.96119E-03 Markov E=    -404.1747503     t=   285783.9
Qu      72619 E=     -395.9828228273 steps=  781 RMS= 0.85505E-03 Markov E=    -404.1210070     t=   285787.0
Qu      72620 E=     -400.8320022812 steps=  378 RMS= 0.93294E-03 Markov E=    -404.1210070     t=   285788.2
Qu      72621 E=     -404.1747631879 steps=  397 RMS= 0.75540E-03 Markov E=    -404.1210070     t=   285789.3
Qu      72622 E=     -394.5426288732 steps=  595 RMS= 0.95833E-03 Markov E=    -404.1747632     t=   285791.5
Qu      72623 E=     -390.5677711996 steps=  895 RMS= 0.66719E-03 Markov E=    -404.1747632     t=   285795.1
Qu      72624 E=     -401.8912427283 steps=  657 RMS= 0.84406E-03 Markov E=    -404.1747632     t=   285797.6
Qu      72625 E=     -399.4802140722 steps=  785 RMS= 0.72609E-03 Markov E=    -404.1747632     t=   285800.9
Qu      72626 E=     -390.2956194817 steps=  531 RMS= 0.97280E-03 Markov E=    -399.4802141     t=   285802.7
Qu      72627 E=     -393.5660435248 steps=  578 RMS= 0.96893E-03 Markov E=    -399.4802141     t=   285804.8
Qu      72628 E=     -391.0710167893 steps=  441 RMS= 0.96875E-03 Markov E=    -399.4802141     t=   285806.2
Qu      72629 E=     -387.0639656196 steps=  741 RMS= 0.66485E-03 Markov E=    -399.4802141     t=   285809.2
Qu      72630 E=     -391.4441830011 steps=  712 RMS= 0.95607E-03 Markov E=    -399.4802141     t=   285812.1
Qu      72631 E=     -393.5660559285 steps=  478 RMS= 0.87335E-03 Markov E=    -399.4802141     t=   285813.6
Qu      72632 E=     -399.7161480386 steps=  434 RMS= 0.91031E-03 Markov E=    -399.4802141     t=   285815.0
Qu      72633 E=     -393.3180158497 steps= 1183 RMS= 0.96811E-03 Markov E=    -399.7161480     t=   285820.3
Qu      72634 E=     -399.7161530191 steps=  423 RMS= 0.96312E-03 Markov E=    -399.7161480     t=   285821.6
Qu      72635 E=     -395.6204429473 steps=  651 RMS= 0.99371E-03 Markov E=    -399.7161530     t=   285824.1
Qu      72636 E=     -399.7290540136 steps=  532 RMS= 0.84441E-03 Markov E=    -399.7161530     t=   285825.9
Qu      72637 E=     -378.7379156202 steps=  595 RMS= 0.97686E-03 Markov E=    -399.7290540     t=   285828.1
Qu      72638 E=     -396.5479942799 steps=  635 RMS= 0.91196E-03 Markov E=    -399.7290540     t=   285830.5
Qu      72639 E=     -382.0783010281 steps=  756 RMS= 0.93696E-03 Markov E=    -396.5479943     t=   285833.6
Qu      72640 E=     -393.3180940186 steps=  830 RMS= 0.95356E-03 Markov E=    -396.5479943     t=   285837.1
Qu      72641 E=     -399.8829664700 steps=  487 RMS= 0.96531E-03 Markov E=    -396.5479943     t=   285838.7
Qu      72642 E=     -390.3727272836 steps=  887 RMS= 0.66239E-03 Markov E=    -399.8829665     t=   285842.4
Qu      72643 E=     -399.8814448726 steps=  365 RMS= 0.89086E-03 Markov E=    -399.8829665     t=   285843.4
Qu      72644 E=     -393.0191288967 steps=  609 RMS= 0.74338E-03 Markov E=    -399.8814449     t=   285845.7
Qu      72645 E=     -399.8814563197 steps=  408 RMS= 0.89267E-03 Markov E=    -399.8814449     t=   285846.9
Qu      72646 E=     -393.3180750422 steps=  794 RMS= 0.93888E-03 Markov E=    -399.8814563     t=   285850.1
Qu      72647 E=     2963.0910466111 steps= 1331 RMS= 0.78013E-03 Markov E=    -399.8814563     t=   285856.5
Qu      72648 E=     -392.7597776032 steps=  453 RMS= 0.72711E-03 Markov E=    -399.8814563     t=   285857.9
Qu      72649 E=     -375.6920917061 steps=  665 RMS= 0.65565E-03 Markov E=    -392.7597776     t=   285860.2
Qu      72650 E=     -390.8873968531 steps=  744 RMS= 0.72650E-03 Markov E=    -392.7597776     t=   285863.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      72651 E=     -390.4438286049 steps=  830 RMS= 0.81480E-03 Markov E=    -390.8873969     t=   285866.6
Qu      72652 E=     -383.6956139524 steps=  720 RMS= 0.90960E-03 Markov E=    -390.4438286     t=   285869.4
Qu      72653 E=     -390.4439510444 steps=  485 RMS= 0.93968E-03 Markov E=    -390.4438286     t=   285871.0
Qu      72654 E=     -384.2088619457 steps=  581 RMS= 0.87378E-03 Markov E=    -390.4439510     t=   285873.0
Qu      72655 E=     -391.9608709278 steps=  940 RMS= 0.63821E-03 Markov E=    -390.4439510     t=   285877.1
Qu      72656 E=     -395.6818286671 steps=  729 RMS= 0.76192E-03 Markov E=    -391.9608709     t=   285879.9
Qu      72657 E=     -395.6827781655 steps=  617 RMS= 0.91026E-03 Markov E=    -395.6818287     t=   285882.2
Qu      72658 E=     -398.1438314857 steps=  709 RMS= 0.62172E-03 Markov E=    -395.6827782     t=   285885.0
Qu      72659 E=     -392.1102322386 steps=  771 RMS= 0.85573E-03 Markov E=    -398.1438315     t=   285888.2
Qu      72660 E=     -386.2720023572 steps=  751 RMS= 0.80115E-03 Markov E=    -398.1438315     t=   285891.3
Qu      72661 E=     -397.7461236065 steps=  755 RMS= 0.91968E-03 Markov E=    -398.1438315     t=   285894.3
Qu      72662 E=     -397.8041633060 steps=  643 RMS= 0.79070E-03 Markov E=    -397.7461236     t=   285896.8
Qu      72663 E=     -392.8520789965 steps=  588 RMS= 0.88659E-03 Markov E=    -397.8041633     t=   285899.0
Qu      72664 E=     -397.8042027834 steps=  679 RMS= 0.60025E-03 Markov E=    -397.8041633     t=   285901.8
Qu      72665 E=     -397.7772484609 steps=  785 RMS= 0.93567E-03 Markov E=    -397.8042028     t=   285905.1
Qu      72666 E=     -397.8626218911 steps=  408 RMS= 0.85595E-03 Markov E=    -397.7772485     t=   285906.4
Qu      72667 E=     -396.5772316522 steps=  765 RMS= 0.77174E-03 Markov E=    -397.8626219     t=   285909.6
Qu      72668 E=     -398.6517988265 steps=  812 RMS= 0.91168E-03 Markov E=    -396.5772317     t=   285913.1
Qu      72669 E=     -398.6380348669 steps=  617 RMS= 0.93215E-03 Markov E=    -398.6517988     t=   285915.5
Qu      72670 E=     -399.3014771657 steps=  591 RMS= 0.82578E-03 Markov E=    -398.6380349     t=   285917.7
Qu      72671 E=     -397.0948961801 steps=  504 RMS= 0.86159E-03 Markov E=    -399.3014772     t=   285919.5
Qu      72672 E=     -399.3136558896 steps=  549 RMS= 0.88112E-03 Markov E=    -399.3014772     t=   285921.5
Qu      72673 E=     -388.6604447662 steps=  739 RMS= 0.68431E-03 Markov E=    -399.3136559     t=   285924.6
Qu      72674 E=     2977.9443417262 steps=  879 RMS= 0.82848E-03 Markov E=    -399.3136559     t=   285928.4
Qu      72675 E=     -375.2701349486 steps=  747 RMS= 0.93805E-03 Markov E=    -399.3136559     t=   285931.4
Qu      72676 E=     -399.3137592960 steps=  606 RMS= 0.82902E-03 Markov E=    -399.3136559     t=   285933.7
Qu      72677 E=     -399.3147034641 steps=  672 RMS= 0.75346E-03 Markov E=    -399.3137593     t=   285936.3
Qu      72678 E=     -399.3138042204 steps=  397 RMS= 0.86540E-03 Markov E=    -399.3147035     t=   285937.5
Qu      72679 E=     -397.7218934886 steps=  523 RMS= 0.99832E-03 Markov E=    -399.3138042     t=   285939.4
Qu      72680 E=     -399.3137451916 steps=  657 RMS= 0.91853E-03 Markov E=    -399.3138042     t=   285942.0
Qu      72681 E=     -398.4068322934 steps=  788 RMS= 0.94696E-03 Markov E=    -399.3137452     t=   285945.3
WARNING - Quench   72682  did not converge
Qu      72682 E=  1419919.4899010910 steps=10000 RMS= 0.14674     Markov E=    -398.4068323     t=   286001.6
Qu      72683 E=     -393.0275665806 steps=  717 RMS= 0.79650E-03 Markov E=    -398.4068323     t=   286004.5
Qu      72684 E=     -399.5089761115 steps=  903 RMS= 0.72168E-03 Markov E=    -398.4068323     t=   286008.4
Qu      72685 E=     3276.9265521541 steps=  811 RMS= 0.69490E-03 Markov E=    -399.5089761     t=   286011.8
Qu      72686 E=     -399.2797681343 steps=  655 RMS= 0.70683E-03 Markov E=    -399.5089761     t=   286014.5
Qu      72687 E=     -399.3139033662 steps=  498 RMS= 0.96081E-03 Markov E=    -399.2797681     t=   286016.2
Qu      72688 E=     -387.7279161480 steps=  687 RMS= 0.99095E-03 Markov E=    -399.3139034     t=   286019.0
Qu      72689 E=     -395.3281728895 steps=  549 RMS= 0.74369E-03 Markov E=    -399.3139034     t=   286021.0
Qu      72690 E=     -392.3275165147 steps=  919 RMS= 0.89732E-03 Markov E=    -395.3281729     t=   286025.1
Qu      72691 E=     -399.2797832909 steps=  588 RMS= 0.77203E-03 Markov E=    -395.3281729     t=   286027.3
Qu      72692 E=     -399.2796989904 steps=  691 RMS= 0.93217E-03 Markov E=    -399.2797833     t=   286030.1
Qu      72693 E=     -399.3139071550 steps=  604 RMS= 0.96742E-03 Markov E=    -399.2796990     t=   286032.4
Qu      72694 E=     -379.6567417007 steps=  904 RMS= 0.64284E-03 Markov E=    -399.3139072     t=   286036.1
Qu      72695 E=     -397.0092815718 steps=  730 RMS= 0.70835E-03 Markov E=    -399.3139072     t=   286039.1
Qu      72696 E=     -397.9776399519 steps=  985 RMS= 0.80536E-03 Markov E=    -399.3139072     t=   286043.6
Qu      72697 E=     -397.0092780770 steps=  518 RMS= 0.72814E-03 Markov E=    -399.3139072     t=   286045.4
Qu      72698 E=     -399.3138959536 steps=  507 RMS= 0.98600E-03 Markov E=    -399.3139072     t=   286047.2
Qu      72699 E=     -399.1066247077 steps=  747 RMS= 0.72408E-03 Markov E=    -399.3138960     t=   286050.3
Qu      72700 E=     -399.2797360129 steps=  410 RMS= 0.77205E-03 Markov E=    -399.1066247     t=   286051.6
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      72701 E=     -397.0092937366 steps=  699 RMS= 0.95116E-03 Markov E=    -399.2797360     t=   286054.5
Qu      72702 E=     -397.4433029911 steps=  788 RMS= 0.80739E-03 Markov E=    -399.2797360     t=   286057.6
Qu      72703 E=     -399.2797809317 steps=  648 RMS= 0.59531E-03 Markov E=    -399.2797360     t=   286060.1
Qu      72704 E=     -387.7724309024 steps=  749 RMS= 0.97223E-03 Markov E=    -399.2797809     t=   286063.2
Qu      72705 E=     -389.4898074186 steps=  849 RMS= 0.55757E-03 Markov E=    -399.2797809     t=   286066.8
Qu      72706 E=     -399.2796642337 steps=  442 RMS= 0.99293E-03 Markov E=    -399.2797809     t=   286068.2
Qu      72707 E=     -391.1367766621 steps=  840 RMS= 0.93201E-03 Markov E=    -399.2796642     t=   286071.8
Qu      72708 E=     -400.5184559669 steps=  535 RMS= 0.96562E-03 Markov E=    -399.2796642     t=   286073.7
Qu      72709 E=     -400.5318004011 steps=  730 RMS= 0.70634E-03 Markov E=    -400.5184560     t=   286076.7
Qu      72710 E=     -400.7198655375 steps=  797 RMS= 0.95458E-03 Markov E=    -400.5318004     t=   286080.1
Qu      72711 E=     -400.6995903776 steps=  657 RMS= 0.69482E-03 Markov E=    -400.7198655     t=   286082.7
Qu      72712 E=     -400.6996368442 steps=  488 RMS= 0.87646E-03 Markov E=    -400.6995904     t=   286084.4
Qu      72713 E=     -400.6996625042 steps=  713 RMS= 0.79484E-03 Markov E=    -400.6996368     t=   286087.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72714  did not converge
Qu      72714 E=     -397.6311250337 steps=  990 RMS= 0.13973E-01 Markov E=    -400.6996625     t=   286092.0
Qu      72715 E=     -398.8557557090 steps=  495 RMS= 0.81242E-03 Markov E=    -400.6996625     t=   286093.7
Qu      72716 E=     -400.6996914678 steps=  656 RMS= 0.96651E-03 Markov E=    -400.6996625     t=   286096.3
Qu      72717 E=     -400.7113714678 steps=  550 RMS= 0.87199E-03 Markov E=    -400.6996915     t=   286098.3
Qu      72718 E=     -398.0390675626 steps=  701 RMS= 0.99637E-03 Markov E=    -400.7113715     t=   286101.2
Qu      72719 E=     -400.6996495786 steps=  791 RMS= 0.83044E-03 Markov E=    -400.7113715     t=   286104.6
Qu      72720 E=     -400.6852346539 steps=  552 RMS= 0.84785E-03 Markov E=    -400.6996496     t=   286106.6
Qu      72721 E=     -400.7110367352 steps=  674 RMS= 0.92230E-03 Markov E=    -400.6852347     t=   286109.3
Qu      72722 E=     3274.7743979184 steps=  855 RMS= 0.95282E-03 Markov E=    -400.7110367     t=   286113.0
Qu      72723 E=     2970.4422114521 steps=  815 RMS= 0.86754E-03 Markov E=    -400.7110367     t=   286116.5
Qu      72724 E=     -400.6996188508 steps=  627 RMS= 0.87540E-03 Markov E=    -400.7110367     t=   286118.9
Qu      72725 E=     -391.0334338722 steps=  735 RMS= 0.66760E-03 Markov E=    -400.6996189     t=   286122.0
Qu      72726 E=     -398.6223785230 steps=  983 RMS= 0.77980E-03 Markov E=    -400.6996189     t=   286126.2
Qu      72727 E=     -400.5184466984 steps=  590 RMS= 0.95763E-03 Markov E=    -398.6223785     t=   286128.4
Qu      72728 E=     -400.5184257649 steps=  527 RMS= 0.90154E-03 Markov E=    -400.5184467     t=   286130.3
Qu      72729 E=     -393.0215965049 steps=  644 RMS= 0.94437E-03 Markov E=    -400.5184258     t=   286132.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72730  did not converge
Qu      72730 E=   605342.4855978235 steps= 9802 RMS= 0.83507E-02 Markov E=    -400.5184258     t=   286188.7
Qu      72731 E=     -391.6067986206 steps= 1108 RMS= 0.91121E-03 Markov E=    -400.5184258     t=   286193.9
Qu      72732 E=     3268.0393007850 steps=  774 RMS= 0.98236E-03 Markov E=    -400.5184258     t=   286197.1
Qu      72733 E=     -400.6995597860 steps=  658 RMS= 0.96567E-03 Markov E=    -400.5184258     t=   286199.7
Qu      72734 E=     -400.6995888925 steps=  460 RMS= 0.82102E-03 Markov E=    -400.6995598     t=   286201.2
Qu      72735 E=     -397.1285935378 steps=  879 RMS= 0.96358E-03 Markov E=    -400.6995889     t=   286205.1
Qu      72736 E=     -394.0797041085 steps=  685 RMS= 0.97727E-03 Markov E=    -400.6995889     t=   286207.9
Qu      72737 E=     -397.9941718183 steps=  877 RMS= 0.74838E-03 Markov E=    -400.6995889     t=   286211.6
Qu      72738 E=     -400.5184234252 steps=  671 RMS= 0.76403E-03 Markov E=    -400.6995889     t=   286214.3
Qu      72739 E=     -400.5183901428 steps=  408 RMS= 0.96218E-03 Markov E=    -400.5184234     t=   286215.6
Qu      72740 E=     3314.5183344962 steps=  773 RMS= 0.88378E-03 Markov E=    -400.5183901     t=   286218.7
Qu      72741 E=     -398.0391993274 steps=  755 RMS= 0.64602E-03 Markov E=    -400.5183901     t=   286221.9
Qu      72742 E=     -398.0672038169 steps=  700 RMS= 0.71131E-03 Markov E=    -400.5183901     t=   286224.7
Qu      72743 E=     -397.2583484361 steps=  648 RMS= 0.89369E-03 Markov E=    -400.5183901     t=   286227.2
Qu      72744 E=     -385.6662749289 steps=  832 RMS= 0.87274E-03 Markov E=    -400.5183901     t=   286230.6
Qu      72745 E=     -400.6996714461 steps=  639 RMS= 0.89927E-03 Markov E=    -400.5183901     t=   286233.1
Qu      72746 E=     -399.6853520640 steps=  816 RMS= 0.44867E-03 Markov E=    -400.6996714     t=   286236.4
Qu      72747 E=     -400.7095353003 steps=  504 RMS= 0.93412E-03 Markov E=    -400.6996714     t=   286238.1
Qu      72748 E=     -400.6995771326 steps=  622 RMS= 0.99623E-03 Markov E=    -400.7095353     t=   286240.5
Qu      72749 E=     2980.7566983204 steps=  773 RMS= 0.97437E-03 Markov E=    -400.6995771     t=   286243.6
Qu      72750 E=     -393.8335697407 steps=  791 RMS= 0.90473E-03 Markov E=    -400.6995771     t=   286246.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      72751 E=     -400.6997095927 steps= 1109 RMS= 0.71948E-03 Markov E=    -400.6995771     t=   286251.9
Qu      72752 E=     -398.0391340398 steps=  685 RMS= 0.64443E-03 Markov E=    -400.6997096     t=   286254.7
Qu      72753 E=     -400.6993269328 steps=  506 RMS= 0.93716E-03 Markov E=    -400.6997096     t=   286256.5
Qu      72754 E=   146701.3433396350 steps= 5484 RMS= 0.50352E-03 Markov E=    -400.6993269     t=   286287.3
Qu      72755 E=     -400.6996532353 steps=  475 RMS= 0.98440E-03 Markov E=    -400.6993269     t=   286288.9
Qu      72756 E=     -391.4581473782 steps=  792 RMS= 0.94019E-03 Markov E=    -400.6996532     t=   286292.1
Qu      72757 E=     -398.0390806064 steps=  699 RMS= 0.83528E-03 Markov E=    -400.6996532     t=   286294.9
Qu      72758 E=     -400.6996790372 steps=  737 RMS= 0.63039E-03 Markov E=    -398.0390806     t=   286298.0
Qu      72759 E=   146714.1598534593 steps= 4836 RMS= 0.76955E-03 Markov E=    -400.6996790     t=   286324.2
Qu      72760 E=     -400.6152810483 steps=  813 RMS= 0.94729E-03 Markov E=    -400.6996790     t=   286327.6
Qu      72761 E=     -398.0673654913 steps=  717 RMS= 0.97634E-03 Markov E=    -400.6152810     t=   286330.5
WARNING - Quench   72762  did not converge
Qu      72762 E=  1264812.9546516400 steps=10000 RMS=  1.0107     Markov E=    -398.0673655     t=   286386.5
Qu      72763 E=     -377.8560252267 steps=  586 RMS= 0.84509E-03 Markov E=    -398.0673655     t=   286388.7
Qu      72764 E=     -398.8558058319 steps=  685 RMS= 0.72831E-03 Markov E=    -398.0673655     t=   286391.5
Qu      72765 E=     -400.0270057169 steps=  800 RMS= 0.59430E-03 Markov E=    -398.8558058     t=   286394.8
Qu      72766 E=     -400.0270015513 steps=  669 RMS= 0.68409E-03 Markov E=    -400.0270057     t=   286397.5
Qu      72767 E=     -398.1935619152 steps=  890 RMS= 0.64207E-03 Markov E=    -400.0270016     t=   286401.3
Qu      72768 E=     -397.6472631691 steps=  726 RMS= 0.60850E-03 Markov E=    -400.0270016     t=   286404.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72769  did not converge
Qu      72769 E=     -398.2532737598 steps=  982 RMS= 0.13352E-01 Markov E=    -397.6472632     t=   286408.8
Qu      72770 E=     -399.7600478529 steps=  461 RMS= 0.84521E-03 Markov E=    -398.2532738     t=   286410.4
Qu      72771 E=     -398.2538550570 steps=  487 RMS= 0.92336E-03 Markov E=    -399.7600479     t=   286412.0
Qu      72772 E=     -400.1060558630 steps=  590 RMS= 0.91585E-03 Markov E=    -399.7600479     t=   286414.3
Qu      72773 E=     -400.1059147502 steps=  458 RMS= 0.92069E-03 Markov E=    -400.1060559     t=   286415.8
Qu      72774 E=     -400.7792978654 steps=  564 RMS= 0.96643E-03 Markov E=    -400.1059148     t=   286417.9
Qu      72775 E=     -397.5860024076 steps=  744 RMS= 0.75145E-03 Markov E=    -400.7792979     t=   286421.0
Qu      72776 E=     -391.1430234690 steps=  535 RMS= 0.98415E-03 Markov E=    -400.7792979     t=   286423.0
Qu      72777 E=     -381.9485256443 steps=  811 RMS= 0.91145E-03 Markov E=    -400.7792979     t=   286426.4
Qu      72778 E=     -391.9712298967 steps=  902 RMS= 0.76169E-03 Markov E=    -400.7792979     t=   286430.2
Qu      72779 E=     -400.7793410706 steps=  624 RMS= 0.62340E-03 Markov E=    -400.7792979     t=   286432.6
Qu      72780 E=     2525.7821293320 steps=  747 RMS= 0.89214E-03 Markov E=    -400.7793411     t=   286435.7
Qu      72781 E=     -400.6125968727 steps=  477 RMS= 0.98853E-03 Markov E=    -400.7793411     t=   286437.3
Qu      72782 E=     -398.1229898738 steps= 1106 RMS= 0.86754E-03 Markov E=    -400.6125969     t=   286442.3
Qu      72783 E=     -398.1230235321 steps=  605 RMS= 0.73300E-03 Markov E=    -398.1229899     t=   286444.6
Qu      72784 E=     -393.4067513243 steps=  608 RMS= 0.66541E-03 Markov E=    -398.1230235     t=   286447.0
Qu      72785 E=     -400.7793527168 steps=  513 RMS= 0.97894E-03 Markov E=    -398.1230235     t=   286448.8
Qu      72786 E=     -400.7792884033 steps=  631 RMS= 0.99521E-03 Markov E=    -400.7793527     t=   286451.2
Qu      72787 E=     -400.7790742610 steps=  640 RMS= 0.78454E-03 Markov E=    -400.7792884     t=   286453.8
WARNING - Quench   72788  did not converge
Qu      72788 E=  1007528.8346735070 steps=10000 RMS= 0.11646     Markov E=    -400.7790743     t=   286511.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72789  did not converge
Qu      72789 E=     -395.1640191169 steps=  987 RMS= 0.36547E-01 Markov E=    -400.7790743     t=   286516.3
Qu      72790 E=     -400.7793074073 steps=  530 RMS= 0.84703E-03 Markov E=    -400.7790743     t=   286518.2
Qu      72791 E=     -395.1583770908 steps=  712 RMS= 0.94194E-03 Markov E=    -400.7793074     t=   286521.2
Qu      72792 E=     -400.7189422417 steps=  831 RMS= 0.95635E-03 Markov E=    -400.7793074     t=   286524.7
Qu      72793 E=     -394.1292178642 steps=  684 RMS= 0.96349E-03 Markov E=    -400.7189422     t=   286527.4
Qu      72794 E=     -400.5239249434 steps=  676 RMS= 0.83036E-03 Markov E=    -400.7189422     t=   286530.1
Qu      72795 E=     -400.1764280308 steps=  664 RMS= 0.65509E-03 Markov E=    -400.7189422     t=   286532.8
Qu      72796 E=     -400.7905717056 steps=  560 RMS= 0.98089E-03 Markov E=    -400.1764280     t=   286534.9
Qu      72797 E=     -400.7792386312 steps=  593 RMS= 0.60212E-03 Markov E=    -400.7905717     t=   286537.1
Qu      72798 E=     -400.6126585551 steps=  537 RMS= 0.83286E-03 Markov E=    -400.7792386     t=   286539.0
Qu      72799 E=     -394.6119865193 steps=  510 RMS= 0.89660E-03 Markov E=    -400.6126586     t=   286540.9
Qu      72800 E=     -393.2978134992 steps=  770 RMS= 0.98078E-03 Markov E=    -400.6126586     t=   286544.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      72801 E=     -387.2745437264 steps= 1011 RMS= 0.80794E-03 Markov E=    -400.6126586     t=   286548.7
Qu      72802 E=     -400.7792367717 steps=  627 RMS= 0.91881E-03 Markov E=    -400.6126586     t=   286551.1
Qu      72803 E=     -391.3279536340 steps=  882 RMS= 0.98451E-03 Markov E=    -400.7792368     t=   286554.9
Qu      72804 E=     -398.9222710804 steps=  726 RMS= 0.95193E-03 Markov E=    -400.7792368     t=   286557.9
Qu      72805 E=     -401.8578991158 steps=  860 RMS= 0.48636E-03 Markov E=    -400.7792368     t=   286561.7
Qu      72806 E=     -392.4949628162 steps=  615 RMS= 0.80120E-03 Markov E=    -401.8578991     t=   286564.0
Qu      72807 E=     -401.8648152862 steps=  672 RMS= 0.66056E-03 Markov E=    -401.8578991     t=   286566.7
Qu      72808 E=     -401.8648227008 steps=  416 RMS= 0.97431E-03 Markov E=    -401.8648153     t=   286568.0
Qu      72809 E=     -401.6778174108 steps=  378 RMS= 0.87533E-03 Markov E=    -401.8648227     t=   286569.1
Qu      72810 E=     -395.1147299113 steps=  766 RMS= 0.85034E-03 Markov E=    -401.6778174     t=   286572.3
Qu      72811 E=     -399.2386659430 steps=  870 RMS= 0.99015E-03 Markov E=    -401.6778174     t=   286576.0
Qu      72812 E=     1553.8043530642 steps= 1132 RMS= 0.50064E-03 Markov E=    -401.6778174     t=   286581.0
Qu      72813 E=     -379.9163622080 steps=  836 RMS= 0.68038E-03 Markov E=    -401.6778174     t=   286584.3
Qu      72814 E=     -397.7129495881 steps=  846 RMS= 0.98091E-03 Markov E=    -401.6778174     t=   286587.7
Qu      72815 E=     2979.0437339311 steps= 1107 RMS= 0.86529E-03 Markov E=    -401.6778174     t=   286592.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72816  did not converge
Qu      72816 E=   929041.9997637585 steps= 7168 RMS= 0.42224E-01 Markov E=    -401.6778174     t=   286633.1
Qu      72817 E=     -401.6778657567 steps=  433 RMS= 0.91931E-03 Markov E=    -401.6778174     t=   286634.5
Qu      72818 E=     -401.8648346225 steps=  915 RMS= 0.91072E-03 Markov E=    -401.6778658     t=   286638.6
Qu      72819 E=     -401.8661701075 steps=  789 RMS= 0.76647E-03 Markov E=    -401.8648346     t=   286641.9
Qu      72820 E=     -401.8647894703 steps=  653 RMS= 0.84678E-03 Markov E=    -401.8661701     t=   286644.5
Qu      72821 E=     -398.4314758693 steps=  686 RMS= 0.84920E-03 Markov E=    -401.8647895     t=   286647.3
Qu      72822 E=     -396.5862311454 steps=  850 RMS= 0.63276E-03 Markov E=    -401.8647895     t=   286651.0
Qu      72823 E=     -400.2213147663 steps=  597 RMS= 0.96500E-03 Markov E=    -401.8647895     t=   286653.3
Qu      72824 E=     -397.6456597418 steps=  664 RMS= 0.91957E-03 Markov E=    -400.2213148     t=   286656.0
Qu      72825 E=     -399.2200012839 steps=  818 RMS= 0.66336E-03 Markov E=    -400.2213148     t=   286659.6
Qu      72826 E=     -384.7234639542 steps=  712 RMS= 0.67426E-03 Markov E=    -400.2213148     t=   286662.5
Qu      72827 E=     -393.6896756502 steps=  580 RMS= 0.82966E-03 Markov E=    -400.2213148     t=   286664.7
Qu      72828 E=     -399.2468448705 steps=  573 RMS= 0.99499E-03 Markov E=    -400.2213148     t=   286666.9
Qu      72829 E=     -399.4262455945 steps=  830 RMS= 0.99063E-03 Markov E=    -400.2213148     t=   286670.3
Qu      72830 E=     -393.3862191623 steps=  722 RMS= 0.73924E-03 Markov E=    -399.4262456     t=   286673.3
Qu      72831 E=     -394.5550025549 steps= 1249 RMS= 0.87484E-03 Markov E=    -399.4262456     t=   286679.3
Qu      72832 E=     -396.8322475936 steps=  743 RMS= 0.78377E-03 Markov E=    -399.4262456     t=   286682.4
Qu      72833 E=     -400.2143341396 steps=  603 RMS= 0.95811E-03 Markov E=    -399.4262456     t=   286684.7
Qu      72834 E=     -383.3460311821 steps=  885 RMS= 0.93570E-03 Markov E=    -400.2143341     t=   286688.4
Qu      72835 E=     -401.6137198404 steps=  706 RMS= 0.83283E-03 Markov E=    -400.2143341     t=   286691.2
Qu      72836 E=     -399.2469311126 steps=  712 RMS= 0.99791E-03 Markov E=    -401.6137198     t=   286694.1
Qu      72837 E=     -401.6127848029 steps=  498 RMS= 0.85256E-03 Markov E=    -401.6137198     t=   286695.8
Qu      72838 E=     -393.1051849325 steps=  807 RMS= 0.87237E-03 Markov E=    -401.6127848     t=   286699.2
Qu      72839 E=     -395.6904292467 steps=  552 RMS= 0.87450E-03 Markov E=    -401.6127848     t=   286701.2
Qu      72840 E=     2074.0430758365 steps=  637 RMS= 0.80394E-03 Markov E=    -401.6127848     t=   286703.8
Qu      72841 E=     -390.2494451088 steps=  728 RMS= 0.97617E-03 Markov E=    -401.6127848     t=   286706.9
Qu      72842 E=     -401.1505651249 steps=  548 RMS= 0.85339E-03 Markov E=    -401.6127848     t=   286708.9
Qu      72843 E=     3270.8474136529 steps=  784 RMS= 0.71489E-03 Markov E=    -401.6127848     t=   286712.2
Qu      72844 E=     -395.3374087839 steps=  826 RMS= 0.85104E-03 Markov E=    -401.6127848     t=   286715.6
Qu      72845 E=     3287.3573724945 steps= 1021 RMS= 0.89706E-03 Markov E=    -401.6127848     t=   286720.2
Qu      72846 E=     -397.7173878996 steps=  593 RMS= 0.83071E-03 Markov E=    -401.6127848     t=   286722.4
Qu      72847 E=     -385.6772288806 steps= 1180 RMS= 0.94363E-03 Markov E=    -401.6127848     t=   286727.9
Qu      72848 E=     -386.5693360574 steps=  826 RMS= 0.64968E-03 Markov E=    -401.6127848     t=   286731.3
Qu      72849 E=     3271.0691911893 steps=  605 RMS= 0.92800E-03 Markov E=    -401.6127848     t=   286733.6
Qu      72850 E=     -397.7339194445 steps= 1001 RMS= 0.82926E-03 Markov E=    -401.6127848     t=   286738.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      72851 E=     -401.8364681728 steps=  763 RMS= 0.85171E-03 Markov E=    -401.6127848     t=   286741.4
Qu      72852 E=     -401.8648182747 steps=  545 RMS= 0.79657E-03 Markov E=    -401.8364682     t=   286743.3
Qu      72853 E=     -401.8658025236 steps=  673 RMS= 0.99641E-03 Markov E=    -401.8648183     t=   286746.0
Qu      72854 E=     -387.8837314317 steps=  748 RMS= 0.86322E-03 Markov E=    -401.8658025     t=   286749.0
Qu      72855 E=     -401.8777099082 steps=  691 RMS= 0.97202E-03 Markov E=    -401.8658025     t=   286751.8
Qu      72856 E=     -393.1647756723 steps=  933 RMS= 0.74435E-03 Markov E=    -401.8777099     t=   286755.8
Qu      72857 E=     -396.5420289887 steps=  818 RMS= 0.36094E-03 Markov E=    -401.8777099     t=   286759.2
Qu      72858 E=     -399.2179268829 steps=  759 RMS= 0.32386E-03 Markov E=    -401.8777099     t=   286762.3
Qu      72859 E=     -397.0141586202 steps=  812 RMS= 0.91448E-03 Markov E=    -399.2179269     t=   286765.7
Qu      72860 E=     -388.7762557567 steps=  952 RMS= 0.94672E-03 Markov E=    -399.2179269     t=   286769.7
Qu      72861 E=     -388.6409249044 steps=  700 RMS= 0.91427E-03 Markov E=    -399.2179269     t=   286772.5
Qu      72862 E=     -401.8618359616 steps=  766 RMS= 0.74019E-03 Markov E=    -399.2179269     t=   286775.7
Qu      72863 E=     -395.6447414993 steps=  656 RMS= 0.73304E-03 Markov E=    -401.8618360     t=   286778.4
Qu      72864 E=     -396.7160875162 steps= 1748 RMS= 0.91133E-03 Markov E=    -401.8618360     t=   286787.2
Qu      72865 E=     -401.8648128244 steps=  718 RMS= 0.83576E-03 Markov E=    -401.8618360     t=   286790.2
Qu      72866 E=     -401.8647848864 steps=  672 RMS= 0.70173E-03 Markov E=    -401.8648128     t=   286792.9
Qu      72867 E=     -392.9536471782 steps=  896 RMS= 0.94786E-03 Markov E=    -401.8647849     t=   286796.7
WARNING - Quench   72868  did not converge
Qu      72868 E=  1736244.9880768850 steps=10000 RMS=  1.1099     Markov E=    -401.8647849     t=   286850.2
Qu      72869 E=     -401.6778910417 steps=  524 RMS= 0.67509E-03 Markov E=    -401.8647849     t=   286852.1
Qu      72870 E=     -399.2178473469 steps=  837 RMS= 0.76845E-03 Markov E=    -401.6778910     t=   286855.7
Qu      72871 E=     -401.9951517694 steps=  934 RMS= 0.75408E-03 Markov E=    -399.2178473     t=   286859.8
Qu      72872 E=     -401.7688036273 steps=  706 RMS= 0.97262E-03 Markov E=    -401.9951518     t=   286862.7
Qu      72873 E=     -384.7983275468 steps= 1102 RMS= 0.86690E-03 Markov E=    -401.7688036     t=   286867.6
Qu      72874 E=     -401.7688833297 steps=  688 RMS= 0.96960E-03 Markov E=    -401.7688036     t=   286870.4
Qu      72875 E=     2969.8010295022 steps=  877 RMS= 0.96308E-03 Markov E=    -401.7688833     t=   286874.2
Qu      72876 E=     -401.7688146949 steps=  470 RMS= 0.80244E-03 Markov E=    -401.7688833     t=   286875.8
Qu      72877 E=     -401.7758912730 steps=  625 RMS= 0.89793E-03 Markov E=    -401.7688147     t=   286878.2
Qu      72878 E=     -394.3750877659 steps=  782 RMS= 0.51411E-03 Markov E=    -401.7758913     t=   286881.6
Qu      72879 E=     -401.7688179037 steps=  502 RMS= 0.84632E-03 Markov E=    -401.7758913     t=   286883.3
Qu      72880 E=     3277.4981502505 steps=  977 RMS= 0.87624E-03 Markov E=    -401.7688179     t=   286887.6
Qu      72881 E=     -400.5439156708 steps=  653 RMS= 0.82089E-03 Markov E=    -401.7688179     t=   286890.1
Qu      72882 E=     3281.3739957649 steps=  660 RMS= 0.75676E-03 Markov E=    -401.7688179     t=   286892.6
Qu      72883 E=     2107.5088809014 steps=  699 RMS= 0.82554E-03 Markov E=    -401.7688179     t=   286895.5
Qu      72884 E=     -398.8740564103 steps=  681 RMS= 0.99999E-03 Markov E=    -401.7688179     t=   286898.2
Qu      72885 E=     -401.7688221447 steps=  819 RMS= 0.90612E-03 Markov E=    -401.7688179     t=   286901.6
Qu      72886 E=     -398.1080664436 steps=  986 RMS= 0.53885E-03 Markov E=    -401.7688221     t=   286906.1
Qu      72887 E=     -401.7688118861 steps=  495 RMS= 0.90091E-03 Markov E=    -401.7688221     t=   286907.7
Qu      72888 E=     -401.7688186405 steps=  517 RMS= 0.89938E-03 Markov E=    -401.7688119     t=   286909.5
Qu      72889 E=     -398.7877494311 steps=  640 RMS= 0.89628E-03 Markov E=    -401.7688186     t=   286912.0
Qu      72890 E=     -401.7687827776 steps=  611 RMS= 0.83953E-03 Markov E=    -401.7688186     t=   286914.3
Qu      72891 E=     -396.1561185189 steps=  793 RMS= 0.68579E-03 Markov E=    -401.7687828     t=   286917.6
Qu      72892 E=     -401.0758404970 steps=  855 RMS= 0.97144E-03 Markov E=    -401.7687828     t=   286921.3
Qu      72893 E=     -394.1326135963 steps=  787 RMS= 0.99738E-03 Markov E=    -401.0758405     t=   286924.7
Qu      72894 E=     -403.3897154082 steps=  596 RMS= 0.71733E-03 Markov E=    -401.0758405     t=   286927.0
WARNING - Quench   72895  did not converge
Qu      72895 E=  1466564.4700786590 steps=10000 RMS=  2.0712     Markov E=    -403.3897154     t=   286983.4
Qu      72896 E=     -403.3895179624 steps=  699 RMS= 0.96627E-03 Markov E=    -403.3897154     t=   286986.2
Qu      72897 E=     -389.4747187329 steps=  950 RMS= 0.70425E-03 Markov E=    -403.3895180     t=   286990.3
Qu      72898 E=     -393.4409985178 steps=  952 RMS= 0.72881E-03 Markov E=    -403.3895180     t=   286994.6
Qu      72899 E=     -397.1945561550 steps=  589 RMS= 0.62706E-03 Markov E=    -403.3895180     t=   286996.8
WARNING - Quench   72900  did not converge
Qu      72900 E=   403141.8899902820 steps=10000 RMS= 0.14209E-01 Markov E=    -403.3895180     t=   287052.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      72901 E=     -403.3897946921 steps=  701 RMS= 0.54817E-03 Markov E=    -403.3895180     t=   287055.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72902  did not converge
Qu      72902 E=     -385.6226606628 steps=  992 RMS= 0.15978E-01 Markov E=    -403.3897947     t=   287060.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72903  did not converge
Qu      72903 E=     -399.1088973424 steps=  983 RMS= 0.29935E-01 Markov E=    -403.3897947     t=   287064.7
Qu      72904 E=     -399.2804268387 steps=  712 RMS= 0.63328E-03 Markov E=    -403.3897947     t=   287067.6
Qu      72905 E=     -401.3201091934 steps=  829 RMS= 0.73427E-03 Markov E=    -403.3897947     t=   287071.2
Qu      72906 E=     -403.3896223482 steps=  545 RMS= 0.80185E-03 Markov E=    -403.3897947     t=   287073.2
Qu      72907 E=     -403.8430685314 steps=  672 RMS= 0.89176E-03 Markov E=    -403.3896223     t=   287075.9
Qu      72908 E=     -403.8429143306 steps=  736 RMS= 0.97832E-03 Markov E=    -403.8430685     t=   287079.0
Qu      72909 E=     -392.0719680802 steps=  950 RMS= 0.64607E-03 Markov E=    -403.8429143     t=   287083.1
Qu      72910 E=     -403.8430445871 steps=  482 RMS= 0.95950E-03 Markov E=    -403.8429143     t=   287084.7
WARNING - Quench   72911  did not converge
Qu      72911 E=  5807820.1683385490 steps=10000 RMS=  1.3784     Markov E=    -403.8430446     t=   287139.2
Qu      72912 E=     -392.1235633433 steps=  959 RMS= 0.77221E-03 Markov E=    -403.8430446     t=   287143.5
Qu      72913 E=     -403.8430646410 steps=  575 RMS= 0.71275E-03 Markov E=    -403.8430446     t=   287145.6
Qu      72914 E=     -401.6000902619 steps=  846 RMS= 0.63141E-03 Markov E=    -403.8430646     t=   287149.3
Qu      72915 E=     -384.7648569764 steps= 1277 RMS= 0.91244E-03 Markov E=    -401.6000903     t=   287155.0
Qu      72916 E=     -389.7554413382 steps= 1418 RMS= 0.69723E-03 Markov E=    -401.6000903     t=   287161.8
Qu      72917 E=     -401.7686389876 steps=  462 RMS= 0.92317E-03 Markov E=    -401.6000903     t=   287163.3
Qu      72918 E=     -401.7710368744 steps=  721 RMS= 0.81587E-03 Markov E=    -401.7686390     t=   287166.3
Qu      72919 E=     -401.7687845222 steps=  616 RMS= 0.89756E-03 Markov E=    -401.7710369     t=   287168.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72920  did not converge
Qu      72920 E=   147360.3106331328 steps= 6754 RMS= 0.25536E-02 Markov E=    -401.7687845     t=   287205.8
Qu      72921 E=     -401.7444145874 steps=  652 RMS= 0.84957E-03 Markov E=    -401.7687845     t=   287208.4
Qu      72922 E=     -401.7688004965 steps=  672 RMS= 0.56625E-03 Markov E=    -401.7444146     t=   287211.0
Qu      72923 E=     -401.7786632437 steps=  740 RMS= 0.88814E-03 Markov E=    -401.7688005     t=   287214.0
Qu      72924 E=     -401.7814732181 steps=  732 RMS= 0.93241E-03 Markov E=    -401.7786632     t=   287217.0
Qu      72925 E=     -401.7687504929 steps=  680 RMS= 0.96255E-03 Markov E=    -401.7814732     t=   287219.7
Qu      72926 E=     -393.4432670359 steps=  937 RMS= 0.77855E-03 Markov E=    -401.7687505     t=   287223.7
Qu      72927 E=     -401.7685591696 steps=  780 RMS= 0.88720E-03 Markov E=    -401.7687505     t=   287227.0
Qu      72928 E=     -401.7687866266 steps=  764 RMS= 0.94954E-03 Markov E=    -401.7685592     t=   287230.2
Qu      72929 E=     -399.3793630180 steps=  912 RMS= 0.76014E-03 Markov E=    -401.7687866     t=   287234.1
Qu      72930 E=     -396.9303020161 steps= 1059 RMS= 0.99430E-03 Markov E=    -401.7687866     t=   287238.8
Qu      72931 E=     -401.7688024206 steps=  521 RMS= 0.98573E-03 Markov E=    -401.7687866     t=   287240.6
WARNING - Quench   72932  did not converge
Qu      72932 E=   972640.1800122217 steps=10000 RMS= 0.59992     Markov E=    -401.7688024     t=   287296.2
Qu      72933 E=     -391.9560678912 steps=  747 RMS= 0.69763E-03 Markov E=    -401.7688024     t=   287299.3
Qu      72934 E=     -397.3674916393 steps=  869 RMS= 0.50539E-03 Markov E=    -401.7688024     t=   287303.0
Qu      72935 E=     -392.1905384068 steps=  735 RMS= 0.84784E-03 Markov E=    -401.7688024     t=   287306.0
WARNING - Quench   72936  did not converge
Qu      72936 E=   970199.4281966704 steps=10000 RMS= 0.67178     Markov E=    -401.7688024     t=   287363.5
Qu      72937 E=     -401.7685541653 steps=  776 RMS= 0.85863E-03 Markov E=    -401.7688024     t=   287366.7
Qu      72938 E=     -381.1126264408 steps=  782 RMS= 0.91484E-03 Markov E=    -401.7685542     t=   287369.8
Qu      72939 E=     -400.0379177961 steps=  803 RMS= 0.78085E-03 Markov E=    -401.7685542     t=   287373.2
Qu      72940 E=     -401.7703105272 steps=  718 RMS= 0.46027E-03 Markov E=    -401.7685542     t=   287376.0
Qu      72941 E=     -401.6683536671 steps=  578 RMS= 0.84710E-03 Markov E=    -401.7703105     t=   287378.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72942  did not converge
Qu      72942 E=     -396.2145084851 steps=  988 RMS= 0.15719     Markov E=    -401.6683537     t=   287382.6
Qu      72943 E=     -401.1107597333 steps=  448 RMS= 0.98530E-03 Markov E=    -401.6683537     t=   287384.0
Qu      72944 E=     -393.1568677216 steps=  724 RMS= 0.74839E-03 Markov E=    -401.1107597     t=   287387.0
Qu      72945 E=     -395.1271787741 steps=  743 RMS= 0.89870E-03 Markov E=    -401.1107597     t=   287390.1
Qu      72946 E=     -401.1110989223 steps=  734 RMS= 0.65850E-03 Markov E=    -401.1107597     t=   287393.0
Qu      72947 E=   147638.2039345166 steps= 4554 RMS= 0.82815E-03 Markov E=    -401.1110989     t=   287416.8
Qu      72948 E=     -389.7762660215 steps=  658 RMS= 0.75814E-03 Markov E=    -401.1110989     t=   287419.3
Qu      72949 E=     -401.1107905809 steps=  529 RMS= 0.77980E-03 Markov E=    -401.1110989     t=   287421.2
Qu      72950 E=     -401.1107770094 steps=  562 RMS= 0.96015E-03 Markov E=    -401.1107906     t=   287423.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      72951 E=     2091.2086066130 steps= 1318 RMS= 0.85556E-03 Markov E=    -401.1107770     t=   287429.5
Qu      72952 E=     -401.1107094103 steps=  610 RMS= 0.98345E-03 Markov E=    -401.1107770     t=   287431.7
Qu      72953 E=     -399.0800457247 steps=  779 RMS= 0.94384E-03 Markov E=    -401.1107094     t=   287434.9
Qu      72954 E=     -399.7416038156 steps=  606 RMS= 0.73206E-03 Markov E=    -399.0800457     t=   287437.2
Qu      72955 E=     -377.2842125990 steps=  732 RMS= 0.90431E-03 Markov E=    -399.7416038     t=   287440.2
Qu      72956 E=     -397.2462833189 steps=  936 RMS= 0.75400E-03 Markov E=    -399.7416038     t=   287444.3
Qu      72957 E=     -397.9381366245 steps=  585 RMS= 0.94207E-03 Markov E=    -399.7416038     t=   287446.6
Qu      72958 E=     -387.0688665394 steps=  655 RMS= 0.84273E-03 Markov E=    -399.7416038     t=   287449.2
Qu      72959 E=     -382.2991565849 steps=  528 RMS= 0.88358E-03 Markov E=    -399.7416038     t=   287450.9
Qu      72960 E=     -398.3940310249 steps= 1135 RMS= 0.91832E-03 Markov E=    -399.7416038     t=   287456.0
Qu      72961 E=     -390.5331901819 steps=  558 RMS= 0.97864E-03 Markov E=    -399.7416038     t=   287458.0
Qu      72962 E=     -396.1383723517 steps=  491 RMS= 0.94561E-03 Markov E=    -399.7416038     t=   287459.7
Qu      72963 E=     -400.2367784727 steps=  937 RMS= 0.98315E-03 Markov E=    -399.7416038     t=   287463.7
Qu      72964 E=     -385.8501657507 steps=  634 RMS= 0.94321E-03 Markov E=    -400.2367785     t=   287466.1
Qu      72965 E=     -391.5668398867 steps=  893 RMS= 0.97498E-03 Markov E=    -400.2367785     t=   287470.1
Qu      72966 E=     -377.5685005358 steps=  547 RMS= 0.93690E-03 Markov E=    -400.2367785     t=   287472.1
Qu      72967 E=     -398.6286707497 steps=  675 RMS= 0.78216E-03 Markov E=    -400.2367785     t=   287474.8
Qu      72968 E=     -398.5547700668 steps=  652 RMS= 0.91383E-03 Markov E=    -398.6286707     t=   287477.4
Qu      72969 E=     -390.5298333222 steps=  503 RMS= 0.86745E-03 Markov E=    -398.5547701     t=   287479.1
Qu      72970 E=     -398.4323356897 steps=  414 RMS= 0.86596E-03 Markov E=    -398.5547701     t=   287480.4
Qu      72971 E=     -390.5824417268 steps=  844 RMS= 0.94382E-03 Markov E=    -398.4323357     t=   287483.9
Qu      72972 E=     -392.5865654216 steps=  927 RMS= 0.99845E-03 Markov E=    -398.4323357     t=   287488.1
Qu      72973 E=     -398.4323375973 steps=  527 RMS= 0.91347E-03 Markov E=    -398.4323357     t=   287490.0
Qu      72974 E=     -379.7438250238 steps=  588 RMS= 0.98507E-03 Markov E=    -398.4323376     t=   287492.1
Qu      72975 E=     -392.6302815072 steps=  712 RMS= 0.98734E-03 Markov E=    -398.4323376     t=   287495.0
Qu      72976 E=     -398.4323374009 steps=  712 RMS= 0.88831E-03 Markov E=    -398.4323376     t=   287498.0
Qu      72977 E=     -392.1258235790 steps=  850 RMS= 0.93966E-03 Markov E=    -398.4323374     t=   287501.6
Qu      72978 E=     -400.9245250259 steps=  848 RMS= 0.97697E-03 Markov E=    -398.4323374     t=   287505.3
Qu      72979 E=     -387.9136369517 steps=  976 RMS= 0.76282E-03 Markov E=    -400.9245250     t=   287509.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72980  did not converge
Qu      72980 E=     -397.7068727448 steps=  983 RMS=  3.0532     Markov E=    -400.9245250     t=   287514.2
Qu      72981 E=     -394.9959489689 steps=  585 RMS= 0.97975E-03 Markov E=    -400.9245250     t=   287516.4
Qu      72982 E=     -395.7121021736 steps=  682 RMS= 0.89589E-03 Markov E=    -400.9245250     t=   287519.1
Qu      72983 E=     2996.5858378465 steps=  947 RMS= 0.82808E-03 Markov E=    -400.9245250     t=   287523.2
Qu      72984 E=     -371.0872862415 steps=  810 RMS= 0.97243E-03 Markov E=    -400.9245250     t=   287526.7
Qu      72985 E=     -392.4837270895 steps=  744 RMS= 0.83751E-03 Markov E=    -400.9245250     t=   287529.7
Qu      72986 E=     2984.9633932807 steps=  849 RMS= 0.84513E-03 Markov E=    -400.9245250     t=   287533.3
Qu      72987 E=     -400.9458554236 steps=  813 RMS= 0.95235E-03 Markov E=    -400.9245250     t=   287536.7
Qu      72988 E=     -400.4259064589 steps=  672 RMS= 0.96038E-03 Markov E=    -400.9458554     t=   287539.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72989  did not converge
Qu      72989 E=  1044785.2198215460 steps= 9505 RMS= 0.17164E-01 Markov E=    -400.4259065     t=   287591.6
Qu      72990 E=     -399.5653776309 steps=  516 RMS= 0.96874E-03 Markov E=    -400.4259065     t=   287593.4
Qu      72991 E=     -394.8430905956 steps=  931 RMS= 0.66824E-03 Markov E=    -399.5653776     t=   287597.2
Qu      72992 E=     -401.0431925645 steps=  504 RMS= 0.96681E-03 Markov E=    -399.5653776     t=   287599.0
Qu      72993 E=     3287.4729069859 steps=  728 RMS= 0.76799E-03 Markov E=    -401.0431926     t=   287601.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72994  did not converge
Qu      72994 E=     -396.4775364645 steps=  994 RMS= 0.10070E-01 Markov E=    -401.0431926     t=   287606.3
Qu      72995 E=     -404.2782151375 steps=  627 RMS= 0.87105E-03 Markov E=    -401.0431926     t=   287608.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   72996  did not converge
Qu      72996 E=     -404.2830322442 steps=  980 RMS= 0.37387E-02 Markov E=    -404.2782151     t=   287613.3
Qu      72997 E=     -384.5020520135 steps=  682 RMS= 0.78687E-03 Markov E=    -404.2830322     t=   287616.0
Qu      72998 E=     -398.5873141736 steps=  946 RMS= 0.76649E-03 Markov E=    -404.2830322     t=   287620.2
Qu      72999 E=   151832.8444405937 steps= 6379 RMS= 0.97822E-03 Markov E=    -404.2830322     t=   287654.9
Qu      73000 E=     -394.9830167427 steps= 1189 RMS= 0.65219E-03 Markov E=    -404.2830322     t=   287660.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73001  did not converge
Qu      73001 E=   749066.0127950613 steps= 6094 RMS= 0.16954E-01 Markov E=    -404.2830322     t=   287694.7
Qu      73002 E=     -376.0585495641 steps=  718 RMS= 0.85208E-03 Markov E=    -404.2830322     t=   287697.4
Qu      73003 E=     -396.9236935209 steps= 1127 RMS= 0.76795E-03 Markov E=    -404.2830322     t=   287702.6
Qu      73004 E=     -404.2670394809 steps=  631 RMS= 0.95901E-03 Markov E=    -404.2830322     t=   287705.1
Qu      73005 E=     -399.6836591448 steps=  856 RMS= 0.90991E-03 Markov E=    -404.2670395     t=   287708.9
Qu      73006 E=     -393.9323264913 steps=  479 RMS= 0.83587E-03 Markov E=    -404.2670395     t=   287710.5
Qu      73007 E=     -389.1658356561 steps=  774 RMS= 0.71265E-03 Markov E=    -404.2670395     t=   287713.5
Qu      73008 E=     -391.7177271015 steps=  951 RMS= 0.95919E-03 Markov E=    -404.2670395     t=   287717.7
Qu      73009 E=     -404.2670259905 steps=  343 RMS= 0.98230E-03 Markov E=    -404.2670395     t=   287718.7
Qu      73010 E=     -397.3795325527 steps=  514 RMS= 0.95216E-03 Markov E=    -404.2670260     t=   287720.6
Qu      73011 E=     -395.8528162679 steps= 1285 RMS= 0.97453E-03 Markov E=    -404.2670260     t=   287726.6
Qu      73012 E=     -400.2210581116 steps=  835 RMS= 0.75192E-03 Markov E=    -404.2670260     t=   287730.3
Qu      73013 E=     3267.1892715966 steps=  812 RMS= 0.96672E-03 Markov E=    -404.2670260     t=   287733.8
Qu      73014 E=     -397.6354572864 steps=  606 RMS= 0.89202E-03 Markov E=    -404.2670260     t=   287736.1
Qu      73015 E=     -404.2670454354 steps=  411 RMS= 0.62178E-03 Markov E=    -404.2670260     t=   287737.3
Qu      73016 E=     -393.7433909233 steps= 1063 RMS= 0.85284E-03 Markov E=    -404.2670454     t=   287742.3
Qu      73017 E=     -394.9973344669 steps=  806 RMS= 0.99610E-03 Markov E=    -404.2670454     t=   287745.8
Qu      73018 E=     -404.2670415636 steps=  586 RMS= 0.61005E-03 Markov E=    -404.2670454     t=   287748.0
Qu      73019 E=     -400.5729466164 steps=  469 RMS= 0.75681E-03 Markov E=    -404.2670416     t=   287749.6
Qu      73020 E=     -399.0490051336 steps=  710 RMS= 0.99495E-03 Markov E=    -404.2670416     t=   287752.6
Qu      73021 E=   148707.8981764675 steps= 4119 RMS= 0.98286E-03 Markov E=    -399.0490051     t=   287775.5
Qu      73022 E=     -399.7280934010 steps=  753 RMS= 0.43350E-03 Markov E=    -399.0490051     t=   287778.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73023  did not converge
Qu      73023 E=     -395.3149918961 steps=  980 RMS=  22.310     Markov E=    -399.7280934     t=   287783.3
Qu      73024 E=     -386.2448872221 steps=  845 RMS= 0.86176E-03 Markov E=    -395.3149919     t=   287786.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73025  did not converge
Qu      73025 E=     -386.9118728989 steps=  987 RMS= 0.61903E-01 Markov E=    -395.3149919     t=   287791.3
Qu      73026 E=     -399.0473940484 steps=  608 RMS= 0.96218E-03 Markov E=    -395.3149919     t=   287793.6
Qu      73027 E=     -392.3966645355 steps=  574 RMS= 0.64377E-03 Markov E=    -399.0473940     t=   287795.7
Qu      73028 E=     -392.4945220102 steps=  741 RMS= 0.88343E-03 Markov E=    -399.0473940     t=   287798.7
Qu      73029 E=     -393.4141526913 steps=  889 RMS= 0.73698E-03 Markov E=    -399.0473940     t=   287802.4
Qu      73030 E=     -381.9421690995 steps=  508 RMS= 0.86442E-03 Markov E=    -399.0473940     t=   287804.1
Qu      73031 E=     -392.3556122119 steps=  722 RMS= 0.96297E-03 Markov E=    -399.0473940     t=   287807.0
Qu      73032 E=     -393.6070429727 steps=  931 RMS= 0.80168E-03 Markov E=    -399.0473940     t=   287811.1
Qu      73033 E=     -396.8861866032 steps=  823 RMS= 0.96179E-03 Markov E=    -399.0473940     t=   287814.5
Qu      73034 E=     -389.3097265744 steps= 1237 RMS= 0.94402E-03 Markov E=    -396.8861866     t=   287819.9
Qu      73035 E=     -389.8424809607 steps=  775 RMS= 0.76752E-03 Markov E=    -396.8861866     t=   287823.3
Qu      73036 E=     -386.3476552691 steps=  906 RMS= 0.75065E-03 Markov E=    -396.8861866     t=   287827.1
Qu      73037 E=     -393.3668316940 steps=  538 RMS= 0.91578E-03 Markov E=    -396.8861866     t=   287829.0
Qu      73038 E=     -365.0260270786 steps=  881 RMS= 0.89202E-03 Markov E=    -396.8861866     t=   287832.9
Qu      73039 E=     -392.7466168046 steps=  567 RMS= 0.82748E-03 Markov E=    -396.8861866     t=   287835.0
Qu      73040 E=     -385.2647662374 steps=  960 RMS= 0.89689E-03 Markov E=    -396.8861866     t=   287839.0
Qu      73041 E=     -396.8772737899 steps=  740 RMS= 0.88543E-03 Markov E=    -396.8861866     t=   287841.9
Qu      73042 E=     -396.8772975950 steps=  456 RMS= 0.71338E-03 Markov E=    -396.8772738     t=   287843.4
Qu      73043 E=     -394.0391852596 steps=  456 RMS= 0.99642E-03 Markov E=    -396.8772976     t=   287844.9
Qu      73044 E=     -389.9000151143 steps=  456 RMS= 0.79622E-03 Markov E=    -396.8772976     t=   287846.3
Qu      73045 E=     -383.0485680414 steps=  726 RMS= 0.83598E-03 Markov E=    -396.8772976     t=   287849.2
Qu      73046 E=     -387.7975926648 steps=  759 RMS= 0.96911E-03 Markov E=    -396.8772976     t=   287852.4
Qu      73047 E=     -396.8773054159 steps=  483 RMS= 0.76436E-03 Markov E=    -396.8772976     t=   287854.0
Qu      73048 E=     -395.3796644836 steps=  453 RMS= 0.97189E-03 Markov E=    -396.8773054     t=   287855.5
Qu      73049 E=     -385.9937962931 steps=  759 RMS= 0.71967E-03 Markov E=    -396.8773054     t=   287858.5
Qu      73050 E=     -384.9610486601 steps=  670 RMS= 0.95489E-03 Markov E=    -396.8773054     t=   287861.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      73051 E=     -392.8297859321 steps=  794 RMS= 0.85551E-03 Markov E=    -396.8773054     t=   287864.4
Qu      73052 E=     -396.3861220211 steps=  742 RMS= 0.95741E-03 Markov E=    -396.8773054     t=   287867.4
Qu      73053 E=     -397.1436638996 steps=  532 RMS= 0.91934E-03 Markov E=    -396.3861220     t=   287869.3
Qu      73054 E=     -397.1435362314 steps=  708 RMS= 0.80201E-03 Markov E=    -397.1436639     t=   287872.1
Qu      73055 E=     -389.0176291635 steps=  824 RMS= 0.76193E-03 Markov E=    -397.1435362     t=   287875.5
Qu      73056 E=     -389.0260013842 steps=  815 RMS= 0.89222E-03 Markov E=    -397.1435362     t=   287878.7
Qu      73057 E=     -397.1568427009 steps=  753 RMS= 0.96538E-03 Markov E=    -397.1435362     t=   287881.7
Qu      73058 E=     3290.5804920615 steps=  847 RMS= 0.51082E-03 Markov E=    -397.1568427     t=   287885.3
Qu      73059 E=     -386.8308020720 steps=  770 RMS= 0.76226E-03 Markov E=    -397.1568427     t=   287888.4
Qu      73060 E=     4574.3888670060 steps=  631 RMS= 0.87445E-03 Markov E=    -397.1568427     t=   287890.8
Qu      73061 E=     -397.1436616178 steps=  611 RMS= 0.94314E-03 Markov E=    -397.1568427     t=   287893.1
Qu      73062 E=     -389.8769359285 steps=  855 RMS= 0.97669E-03 Markov E=    -397.1436616     t=   287896.7
Qu      73063 E=     -397.1436370598 steps=  614 RMS= 0.81645E-03 Markov E=    -397.1436616     t=   287899.0
Qu      73064 E=     2088.0142178218 steps=  899 RMS= 0.98005E-03 Markov E=    -397.1436371     t=   287902.8
Qu      73065 E=     -393.6187570820 steps=  933 RMS= 0.77025E-03 Markov E=    -397.1436371     t=   287906.9
Qu      73066 E=     -386.4801345081 steps=  758 RMS= 0.94910E-03 Markov E=    -393.6187571     t=   287909.9
Qu      73067 E=     -393.6115769761 steps=  692 RMS= 0.88850E-03 Markov E=    -393.6187571     t=   287912.8
Qu      73068 E=     -393.6187669769 steps=  720 RMS= 0.70151E-03 Markov E=    -393.6115770     t=   287915.7
Qu      73069 E=     -395.6367464705 steps=  693 RMS= 0.93998E-03 Markov E=    -393.6187670     t=   287918.4
Qu      73070 E=     -393.5120781301 steps=  818 RMS= 0.67212E-03 Markov E=    -395.6367465     t=   287921.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73071  did not converge
Qu      73071 E=     -395.3155392853 steps=  992 RMS= 0.51933E-02 Markov E=    -395.6367465     t=   287926.3
Qu      73072 E=     -390.9805902248 steps=  392 RMS= 0.94510E-03 Markov E=    -395.3155393     t=   287927.5
Qu      73073 E=     -378.8585807362 steps=  924 RMS= 0.74424E-03 Markov E=    -395.3155393     t=   287931.5
Qu      73074 E=     -390.6574645008 steps=  806 RMS= 0.96510E-03 Markov E=    -395.3155393     t=   287934.9
Qu      73075 E=     -393.0473846952 steps=  797 RMS= 0.94668E-03 Markov E=    -395.3155393     t=   287938.2
Qu      73076 E=     -388.2741176332 steps=  835 RMS= 0.69666E-03 Markov E=    -395.3155393     t=   287941.8
Qu      73077 E=     -395.8341334907 steps=  759 RMS= 0.74766E-03 Markov E=    -395.3155393     t=   287945.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73078  did not converge
Qu      73078 E=   416720.1578944885 steps= 7133 RMS= 0.41123E-02 Markov E=    -395.8341335     t=   287984.0
Qu      73079 E=     -395.1365028278 steps=  535 RMS= 0.78332E-03 Markov E=    -395.8341335     t=   287985.9
Qu      73080 E=     -385.3961659840 steps=  992 RMS= 0.95122E-03 Markov E=    -395.8341335     t=   287990.4
Qu      73081 E=     -395.8337333939 steps=  825 RMS= 0.98621E-03 Markov E=    -395.8341335     t=   287993.9
Qu      73082 E=     -394.6569085386 steps=  633 RMS= 0.61032E-03 Markov E=    -395.8337334     t=   287996.4
Qu      73083 E=     -385.3751116106 steps=  621 RMS= 0.97453E-03 Markov E=    -395.8337334     t=   287998.8
Qu      73084 E=     -395.8357193442 steps=  740 RMS= 0.94836E-03 Markov E=    -395.8337334     t=   288001.7
Qu      73085 E=     -383.1280183167 steps=  931 RMS= 0.97671E-03 Markov E=    -395.8357193     t=   288005.7
Qu      73086 E=     -395.8341441594 steps=  795 RMS= 0.92317E-03 Markov E=    -395.8357193     t=   288008.9
Qu      73087 E=     -398.2957409191 steps=  866 RMS= 0.73516E-03 Markov E=    -395.8341442     t=   288012.5
Qu      73088 E=     -369.7049083272 steps=  637 RMS= 0.99659E-03 Markov E=    -398.2957409     t=   288015.0
Qu      73089 E=     -396.3690879704 steps=  756 RMS= 0.84535E-03 Markov E=    -398.2957409     t=   288018.1
Qu      73090 E=     -399.2832276593 steps=  571 RMS= 0.75116E-03 Markov E=    -398.2957409     t=   288020.1
Qu      73091 E=     -398.0633658840 steps=  695 RMS= 0.92967E-03 Markov E=    -399.2832277     t=   288022.8
Qu      73092 E=     -398.0017378224 steps=  476 RMS= 0.73810E-03 Markov E=    -398.0633659     t=   288024.3
Qu      73093 E=     -398.0056836442 steps=  785 RMS= 0.67151E-03 Markov E=    -398.0017378     t=   288027.6
Qu      73094 E=     -397.3730322621 steps=  518 RMS= 0.94308E-03 Markov E=    -398.0056836     t=   288029.4
Qu      73095 E=     -395.5861578242 steps=  673 RMS= 0.79105E-03 Markov E=    -398.0056836     t=   288032.1
Qu      73096 E=     -395.5862162015 steps=  709 RMS= 0.94620E-03 Markov E=    -395.5861578     t=   288034.9
Qu      73097 E=     -396.7037136425 steps=  693 RMS= 0.85789E-03 Markov E=    -395.5862162     t=   288037.6
Qu      73098 E=     -392.5952350050 steps=  515 RMS= 0.86880E-03 Markov E=    -396.7037136     t=   288039.4
Qu      73099 E=     -392.0543457834 steps=  675 RMS= 0.81349E-03 Markov E=    -396.7037136     t=   288041.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73100  did not converge
Qu      73100 E=     -391.2080496267 steps=  997 RMS= 0.46174E-01 Markov E=    -392.0543458     t=   288046.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      73101 E=     -392.2266891811 steps=  556 RMS= 0.87803E-03 Markov E=    -391.2080496     t=   288048.5
Qu      73102 E=     -378.5911074201 steps=  976 RMS= 0.76617E-03 Markov E=    -392.2266892     t=   288052.6
Qu      73103 E=     -393.5016624867 steps=  664 RMS= 0.99759E-03 Markov E=    -392.2266892     t=   288055.2
Qu      73104 E=     -379.6063143193 steps= 1425 RMS= 0.98867E-03 Markov E=    -393.5016625     t=   288061.6
Qu      73105 E=     -389.2217501662 steps=  813 RMS= 0.79930E-03 Markov E=    -393.5016625     t=   288065.0
Qu      73106 E=     3321.6874588416 steps=  915 RMS= 0.93536E-03 Markov E=    -393.5016625     t=   288069.0
Qu      73107 E=     -378.8085921954 steps=  854 RMS= 0.97796E-03 Markov E=    -393.5016625     t=   288072.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73108  did not converge
Qu      73108 E=     -392.5094325973 steps=  991 RMS= 0.32545E-02 Markov E=    -393.5016625     t=   288076.8
Qu      73109 E=     -389.2819741448 steps=  845 RMS= 0.73422E-03 Markov E=    -393.5016625     t=   288080.2
Qu      73110 E=     -390.6447181885 steps=  801 RMS= 0.83913E-03 Markov E=    -393.5016625     t=   288083.5
Qu      73111 E=     -394.6835785364 steps=  634 RMS= 0.83360E-03 Markov E=    -393.5016625     t=   288085.9
Qu      73112 E=     -390.6503328996 steps=  780 RMS= 0.80490E-03 Markov E=    -394.6835785     t=   288089.2
Qu      73113 E=     -377.6218364060 steps=  664 RMS= 0.99819E-03 Markov E=    -394.6835785     t=   288091.7
Qu      73114 E=     -375.9680658616 steps=  757 RMS= 0.94096E-03 Markov E=    -394.6835785     t=   288094.8
Qu      73115 E=     -384.8379859100 steps=  926 RMS= 0.95533E-03 Markov E=    -394.6835785     t=   288098.8
WARNING - Quench   73116  did not converge
Qu      73116 E=  1174800.2496944690 steps=10000 RMS= 0.69296     Markov E=    -394.6835785     t=   288152.2
Qu      73117 E=     -391.4886068804 steps=  800 RMS= 0.99011E-03 Markov E=    -394.6835785     t=   288155.6
Qu      73118 E=     -382.4055640715 steps= 1009 RMS= 0.89683E-03 Markov E=    -391.4886069     t=   288160.2
Qu      73119 E=     -392.6228613632 steps=  573 RMS= 0.88355E-03 Markov E=    -391.4886069     t=   288162.3
Qu      73120 E=     -390.0438349093 steps= 1241 RMS= 0.89103E-03 Markov E=    -392.6228614     t=   288168.0
Qu      73121 E=     -372.9426280771 steps=  811 RMS= 0.72997E-03 Markov E=    -390.0438349     t=   288171.2
Qu      73122 E=     -392.1277612264 steps= 1240 RMS= 0.96973E-03 Markov E=    -390.0438349     t=   288176.8
Qu      73123 E=     -386.5419656980 steps=  760 RMS= 0.82810E-03 Markov E=    -392.1277612     t=   288180.0
WARNING - Quench   73124  did not converge
Qu      73124 E=   993021.4858353907 steps=10000 RMS=  1.1781     Markov E=    -392.1277612     t=   288235.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      73125 E=     -382.0428741387 steps=  594 RMS= 0.76708E-03 Markov E=    -392.1277612     t=   288237.7
Qu      73126 E=     -383.9143827883 steps=  874 RMS= 0.92324E-03 Markov E=    -392.1277612     t=   288241.3
Qu      73127 E=     -391.8299635342 steps=  885 RMS= 0.97431E-03 Markov E=    -392.1277612     t=   288245.1
Qu      73128 E=     -391.8324323626 steps=  762 RMS= 0.83140E-03 Markov E=    -391.8299635     t=   288248.2
Qu      73129 E=     -391.8297813813 steps=  420 RMS= 0.97707E-03 Markov E=    -391.8324324     t=   288249.5
Qu      73130 E=     -389.7786354827 steps= 1337 RMS= 0.66191E-03 Markov E=    -391.8297814     t=   288255.4
Qu      73131 E=     -391.8302426588 steps=  606 RMS= 0.95751E-03 Markov E=    -391.8297814     t=   288257.7
Qu      73132 E=     -391.8299513563 steps=  434 RMS= 0.89494E-03 Markov E=    -391.8302427     t=   288259.0
Qu      73133 E=     -391.8300848083 steps=  667 RMS= 0.72149E-03 Markov E=    -391.8299514     t=   288261.6
Qu      73134 E=     2093.4906582262 steps=  980 RMS= 0.62700E-03 Markov E=    -391.8300848     t=   288266.0
Qu      73135 E=     -370.9818742257 steps=  817 RMS= 0.80876E-03 Markov E=    -391.8300848     t=   288269.2
Qu      73136 E=     -395.5957291991 steps=  727 RMS= 0.96046E-03 Markov E=    -391.8300848     t=   288272.1
Qu      73137 E=     -393.2123446135 steps=  502 RMS= 0.93328E-03 Markov E=    -395.5957292     t=   288273.8
Qu      73138 E=     -391.7546973071 steps=  672 RMS= 0.92521E-03 Markov E=    -395.5957292     t=   288276.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73139  did not converge
Qu      73139 E=  1050201.6104736130 steps= 7733 RMS= 0.80811E-02 Markov E=    -395.5957292     t=   288319.7
Qu      73140 E=     -395.5957635578 steps=  621 RMS= 0.88134E-03 Markov E=    -395.5957292     t=   288322.0
Qu      73141 E=     -387.8282812180 steps= 1327 RMS= 0.70362E-03 Markov E=    -395.5957636     t=   288328.3
Qu      73142 E=     -395.5957454714 steps=  401 RMS= 0.87084E-03 Markov E=    -395.5957636     t=   288329.5
Qu      73143 E=     -393.3103340779 steps= 1125 RMS= 0.68675E-03 Markov E=    -395.5957455     t=   288334.3
Qu      73144 E=     -392.0908303810 steps=  856 RMS= 0.71674E-03 Markov E=    -395.5957455     t=   288338.0
Qu      73145 E=     -395.5957966152 steps=  700 RMS= 0.82366E-03 Markov E=    -395.5957455     t=   288340.9
Qu      73146 E=     -376.7313303281 steps=  755 RMS= 0.92960E-03 Markov E=    -395.5957966     t=   288344.0
Qu      73147 E=     -378.3613159282 steps=  811 RMS= 0.92515E-03 Markov E=    -395.5957966     t=   288347.4
Qu      73148 E=     -392.9120329655 steps=  655 RMS= 0.92189E-03 Markov E=    -395.5957966     t=   288350.0
Qu      73149 E=     -372.6793733236 steps=  836 RMS= 0.76431E-03 Markov E=    -392.9120330     t=   288353.4
Qu      73150 E=     -387.7594703716 steps= 1020 RMS= 0.97794E-03 Markov E=    -392.9120330     t=   288357.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      73151 E=     -388.4910362547 steps=  558 RMS= 0.98836E-03 Markov E=    -392.9120330     t=   288360.0
Qu      73152 E=     -392.0449280440 steps=  713 RMS= 0.98431E-03 Markov E=    -392.9120330     t=   288363.0
Qu      73153 E=     -357.6946751755 steps= 1113 RMS= 0.61109E-03 Markov E=    -392.0449280     t=   288368.1
WARNING - Quench   73154  did not converge
Qu      73154 E=   604269.3784064264 steps=10000 RMS=  1.6295     Markov E=    -392.0449280     t=   288424.4
Qu      73155 E=     -388.6727237466 steps=  890 RMS= 0.95845E-03 Markov E=    -392.0449280     t=   288428.3
Qu      73156 E=     -395.1786276305 steps=  792 RMS= 0.82618E-03 Markov E=    -392.0449280     t=   288431.7
Qu      73157 E=     -384.1987188334 steps=  759 RMS= 0.80642E-03 Markov E=    -395.1786276     t=   288434.8
Qu      73158 E=     -380.8091075546 steps=  923 RMS= 0.79037E-03 Markov E=    -395.1786276     t=   288438.8
Qu      73159 E=     -380.2134601181 steps=  911 RMS= 0.65872E-03 Markov E=    -395.1786276     t=   288442.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73160  did not converge
Qu      73160 E=     -376.5480755188 steps=  989 RMS= 0.94589E-01 Markov E=    -395.1786276     t=   288447.1
Qu      73161 E=     -382.9807806872 steps=  427 RMS= 0.98185E-03 Markov E=    -395.1786276     t=   288448.4
Qu      73162 E=     -375.9293994595 steps=  827 RMS= 0.98099E-03 Markov E=    -395.1786276     t=   288451.9
Qu      73163 E=     -382.8927913323 steps=  633 RMS= 0.70261E-03 Markov E=    -395.1786276     t=   288454.3
Qu      73164 E=     -386.9641757451 steps=  797 RMS= 0.67452E-03 Markov E=    -395.1786276     t=   288457.7
Qu      73165 E=     -395.1786096174 steps=  446 RMS= 0.86241E-03 Markov E=    -395.1786276     t=   288459.2
Qu      73166 E=     -395.1786227384 steps=  500 RMS= 0.88474E-03 Markov E=    -395.1786096     t=   288460.9
Qu      73167 E=     -387.1961863455 steps= 1088 RMS= 0.81606E-03 Markov E=    -395.1786227     t=   288466.0
Qu      73168 E=     -387.8138517085 steps=  647 RMS= 0.98406E-03 Markov E=    -395.1786227     t=   288468.5
Qu      73169 E=     -395.4383957656 steps=  857 RMS= 0.91163E-03 Markov E=    -395.1786227     t=   288472.2
Qu      73170 E=     -389.2503122122 steps=  713 RMS= 0.90333E-03 Markov E=    -395.4383958     t=   288475.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73171  did not converge
Qu      73171 E=     -397.2559928705 steps=  981 RMS= 0.14856E-01 Markov E=    -395.4383958     t=   288479.7
Qu      73172 E=     -394.1086756251 steps=  623 RMS= 0.88936E-03 Markov E=    -397.2559929     t=   288482.2
Qu      73173 E=     -390.1093532886 steps=  753 RMS= 0.94926E-03 Markov E=    -397.2559929     t=   288485.3
Qu      73174 E=     -381.7294424046 steps=  740 RMS= 0.88551E-03 Markov E=    -397.2559929     t=   288488.4
Qu      73175 E=     -394.0697070476 steps=  729 RMS= 0.99378E-03 Markov E=    -397.2559929     t=   288491.4
Qu      73176 E=     -386.1829733865 steps=  983 RMS= 0.86792E-03 Markov E=    -397.2559929     t=   288495.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73177  did not converge
Qu      73177 E=     -390.7210612562 steps=  992 RMS= 0.99381     Markov E=    -397.2559929     t=   288500.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73178  did not converge
Qu      73178 E=   417631.8642247738 steps= 8090 RMS= 0.24485E-02 Markov E=    -397.2559929     t=   288545.8
Qu      73179 E=     -397.2370603258 steps=  646 RMS= 0.95614E-03 Markov E=    -397.2559929     t=   288548.3
Qu      73180 E=     -383.6497794696 steps=  708 RMS= 0.98191E-03 Markov E=    -397.2370603     t=   288551.1
Qu      73181 E=     -397.8780287213 steps=  390 RMS= 0.64396E-03 Markov E=    -397.2370603     t=   288552.3
Qu      73182 E=     -377.6792524792 steps=  728 RMS= 0.66805E-03 Markov E=    -397.8780287     t=   288555.2
Qu      73183 E=     -394.7398112821 steps=  602 RMS= 0.91512E-03 Markov E=    -397.8780287     t=   288557.5
WARNING - Quench   73184  did not converge
Qu      73184 E=  1338442.4744936770 steps=10000 RMS=  13.036     Markov E=    -397.8780287     t=   288612.1
Qu      73185 E=     -394.7497560895 steps=  713 RMS= 0.96779E-03 Markov E=    -397.8780287     t=   288614.9
Qu      73186 E=     -395.1599063336 steps=  702 RMS= 0.74372E-03 Markov E=    -397.8780287     t=   288617.7
Qu      73187 E=     -396.8648294769 steps=  558 RMS= 0.83894E-03 Markov E=    -397.8780287     t=   288619.7
Qu      73188 E=     -387.5882285686 steps=  622 RMS= 0.60092E-03 Markov E=    -397.8780287     t=   288622.0
Qu      73189 E=     -397.8780474454 steps=  407 RMS= 0.82705E-03 Markov E=    -397.8780287     t=   288623.2
Qu      73190 E=     -397.8780160837 steps=  677 RMS= 0.69829E-03 Markov E=    -397.8780474     t=   288625.9
Qu      73191 E=     -396.8758643031 steps=  801 RMS= 0.95479E-03 Markov E=    -397.8780161     t=   288629.2
Qu      73192 E=     -391.5101795174 steps=  756 RMS= 0.88480E-03 Markov E=    -397.8780161     t=   288632.2
Qu      73193 E=     -396.8648537053 steps=  600 RMS= 0.78002E-03 Markov E=    -397.8780161     t=   288634.5
Qu      73194 E=     -392.8497946189 steps=  557 RMS= 0.70968E-03 Markov E=    -396.8648537     t=   288636.5
Qu      73195 E=     -394.7649171783 steps=  936 RMS= 0.76494E-03 Markov E=    -396.8648537     t=   288640.4
Qu      73196 E=     -394.7391179664 steps=  732 RMS= 0.96568E-03 Markov E=    -396.8648537     t=   288643.3
Qu      73197 E=     -394.7278844950 steps=  865 RMS= 0.95838E-03 Markov E=    -396.8648537     t=   288646.9
Qu      73198 E=     -381.9096216898 steps=  816 RMS= 0.82197E-03 Markov E=    -396.8648537     t=   288650.2
Qu      73199 E=     -397.8781128257 steps=  628 RMS= 0.95331E-03 Markov E=    -396.8648537     t=   288652.6
Qu      73200 E=     2790.0828793082 steps=  782 RMS= 0.68242E-03 Markov E=    -397.8781128     t=   288655.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      73201 E=     -388.5649587207 steps=  561 RMS= 0.92893E-03 Markov E=    -397.8781128     t=   288657.9
Qu      73202 E=     -385.3501853930 steps= 1008 RMS= 0.65131E-03 Markov E=    -397.8781128     t=   288662.1
Qu      73203 E=     -393.4339680314 steps=  732 RMS= 0.92209E-03 Markov E=    -397.8781128     t=   288665.1
Qu      73204 E=     -379.1276464871 steps=  734 RMS= 0.88177E-03 Markov E=    -397.8781128     t=   288668.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73205  did not converge
Qu      73205 E=   417659.8934116742 steps= 6810 RMS= 0.20735E-02 Markov E=    -397.8781128     t=   288705.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73206  did not converge
Qu      73206 E=   563968.6103441748 steps= 7417 RMS= 0.57692E-02 Markov E=    -397.8781128     t=   288745.1
Qu      73207 E=     -396.7959742398 steps=  500 RMS= 0.88847E-03 Markov E=    -397.8781128     t=   288746.8
Qu      73208 E=     -397.8781495909 steps=  437 RMS= 0.98797E-03 Markov E=    -397.8781128     t=   288748.1
Qu      73209 E=     -397.4236213685 steps=  906 RMS= 0.86254E-03 Markov E=    -397.8781496     t=   288751.9
Qu      73210 E=     -396.8917335878 steps=  565 RMS= 0.88994E-03 Markov E=    -397.4236214     t=   288753.9
Qu      73211 E=     -389.5978801316 steps=  562 RMS= 0.81513E-03 Markov E=    -396.8917336     t=   288755.9
Qu      73212 E=     -396.4624689559 steps=  787 RMS= 0.80930E-03 Markov E=    -396.8917336     t=   288759.0
Qu      73213 E=     -389.1426842847 steps=  734 RMS= 0.52774E-03 Markov E=    -396.4624690     t=   288761.8
Qu      73214 E=     -366.3221296669 steps= 1032 RMS= 0.65934E-03 Markov E=    -396.4624690     t=   288766.2
Qu      73215 E=     -380.7528601346 steps=  833 RMS= 0.71845E-03 Markov E=    -396.4624690     t=   288769.5
Qu      73216 E=     -395.4871481318 steps=  799 RMS= 0.96038E-03 Markov E=    -396.4624690     t=   288772.7
Qu      73217 E=     -396.5661899173 steps=  564 RMS= 0.95682E-03 Markov E=    -395.4871481     t=   288774.7
Qu      73218 E=     -396.5760094053 steps=  705 RMS= 0.79316E-03 Markov E=    -396.5661899     t=   288777.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73219  did not converge
Qu      73219 E=   603084.0094478092 steps=  437 RMS=  500.14     Markov E=    -396.5760094     t=   288779.6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      73220 E=     -396.5657180160 steps=  393 RMS= 0.91446E-03 Markov E=    -396.5760094     t=   288780.8
Qu      73221 E=     -395.6755333281 steps=  783 RMS= 0.92346E-03 Markov E=    -396.5657180     t=   288783.9
Qu      73222 E=     -395.7396647103 steps=  905 RMS= 0.85618E-03 Markov E=    -395.6755333     t=   288787.8
Qu      73223 E=     -391.5210030932 steps=  502 RMS= 0.68138E-03 Markov E=    -395.7396647     t=   288789.5
Qu      73224 E=     -397.1334133866 steps=  647 RMS= 0.95703E-03 Markov E=    -395.7396647     t=   288791.8
Qu      73225 E=     -379.6202646372 steps=  806 RMS= 0.84878E-03 Markov E=    -397.1334134     t=   288795.0
Qu      73226 E=     -397.1334333516 steps=  632 RMS= 0.93979E-03 Markov E=    -397.1334134     t=   288797.3
WARNING - Quench   73227  did not converge
Qu      73227 E=  1264803.3861708150 steps=10000 RMS=  1.1969     Markov E=    -397.1334334     t=   288850.5
Qu      73228 E=     -396.6740216650 steps=  643 RMS= 0.92017E-03 Markov E=    -397.1334334     t=   288852.8
Qu      73229 E=     -396.6677718534 steps=  525 RMS= 0.69832E-03 Markov E=    -396.6740217     t=   288854.5
Qu      73230 E=     -392.3056546419 steps=  673 RMS= 0.77698E-03 Markov E=    -396.6677719     t=   288857.0
Qu      73231 E=     -391.4261851387 steps=  699 RMS= 0.97987E-03 Markov E=    -396.6677719     t=   288859.7
Qu      73232 E=     -393.4897780707 steps=  722 RMS= 0.76869E-03 Markov E=    -396.6677719     t=   288862.5
Qu      73233 E=     -393.1702489467 steps=  660 RMS= 0.88249E-03 Markov E=    -396.6677719     t=   288864.9
Qu      73234 E=     -396.6677541833 steps=  752 RMS= 0.92896E-03 Markov E=    -396.6677719     t=   288867.8
Qu      73235 E=     -394.7853915641 steps=  922 RMS= 0.93075E-03 Markov E=    -396.6677542     t=   288871.5
Qu      73236 E=     -392.7896576289 steps=  603 RMS= 0.90218E-03 Markov E=    -396.6677542     t=   288873.6
Qu      73237 E=     -396.6677764333 steps=  538 RMS= 0.99468E-03 Markov E=    -396.6677542     t=   288875.5
Qu      73238 E=     -385.0205526956 steps=  797 RMS= 0.91408E-03 Markov E=    -396.6677764     t=   288878.7
Qu      73239 E=     -396.6677922086 steps=  810 RMS= 0.73825E-03 Markov E=    -396.6677764     t=   288881.9
Qu      73240 E=     -388.6306640239 steps=  809 RMS= 0.99667E-03 Markov E=    -396.6677922     t=   288885.1
Qu      73241 E=     -390.5716303722 steps=  573 RMS= 0.94237E-03 Markov E=    -396.6677922     t=   288887.1
WARNING - Quench   73242  did not converge
Qu      73242 E=  1268369.4717549280 steps=10000 RMS= 0.58132     Markov E=    -396.6677922     t=   288941.0
Qu      73243 E=     -386.9691965589 steps=  918 RMS= 0.93907E-03 Markov E=    -396.6677922     t=   288944.9
Qu      73244 E=     -384.7348346838 steps=  912 RMS= 0.60107E-03 Markov E=    -396.6677922     t=   288948.5
Qu      73245 E=     -396.6677889232 steps=  409 RMS= 0.95442E-03 Markov E=    -396.6677922     t=   288949.7
Qu      73246 E=     -391.7701757383 steps=  799 RMS= 0.84526E-03 Markov E=    -396.6677889     t=   288952.9
Qu      73247 E=     -396.4139520855 steps=  704 RMS= 0.81112E-03 Markov E=    -396.6677889     t=   288955.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73248  did not converge
Qu      73248 E=     -388.1111990561 steps=  995 RMS= 0.14073E-01 Markov E=    -396.4139521     t=   288959.8
Qu      73249 E=     -396.4137594559 steps=  820 RMS= 0.95083E-03 Markov E=    -396.4139521     t=   288963.1
Qu      73250 E=     -396.4139895880 steps=  504 RMS= 0.85373E-03 Markov E=    -396.4137595     t=   288964.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      73251 E=     -394.2638914677 steps=  894 RMS= 0.77863E-03 Markov E=    -396.4139896     t=   288968.3
Qu      73252 E=     -396.6678109254 steps=  605 RMS= 0.85663E-03 Markov E=    -396.4139896     t=   288970.5
WARNING - Quench   73253  did not converge
Qu      73253 E=   403480.9568700005 steps=10000 RMS= 0.15396E-01 Markov E=    -396.6678109     t=   289022.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73254  did not converge
Qu      73254 E=     -386.4118955098 steps=  993 RMS= 0.16876E-01 Markov E=    -396.6678109     t=   289027.0
Qu      73255 E=     -386.7837755617 steps= 1153 RMS= 0.98701E-03 Markov E=    -396.6678109     t=   289032.0
Qu      73256 E=     -397.4735723947 steps=  741 RMS= 0.89306E-03 Markov E=    -396.6678109     t=   289034.9
Qu      73257 E=     -391.0910630893 steps=  565 RMS= 0.96553E-03 Markov E=    -397.4735724     t=   289036.9
Qu      73258 E=     -396.6678184427 steps=  615 RMS= 0.65038E-03 Markov E=    -397.4735724     t=   289039.1
Qu      73259 E=     -389.1622327215 steps=  830 RMS= 0.83064E-03 Markov E=    -396.6678184     t=   289042.4
Qu      73260 E=     -392.2916145646 steps=  750 RMS= 0.93762E-03 Markov E=    -396.6678184     t=   289045.3
Qu      73261 E=     -397.4726979584 steps=  638 RMS= 0.98748E-03 Markov E=    -396.6678184     t=   289047.7
Qu      73262 E=     -397.4725808364 steps=  608 RMS= 0.91756E-03 Markov E=    -397.4726980     t=   289050.0
Qu      73263 E=     -397.4726919328 steps=  620 RMS= 0.76830E-03 Markov E=    -397.4725808     t=   289052.3
Qu      73264 E=     -397.4865756897 steps=  743 RMS= 0.97915E-03 Markov E=    -397.4726919     t=   289055.1
Qu      73265 E=     -385.6987518742 steps= 1035 RMS= 0.93850E-03 Markov E=    -397.4865757     t=   289059.5
Qu      73266 E=     -397.2196373275 steps=  597 RMS= 0.85367E-03 Markov E=    -397.4865757     t=   289061.7
Qu      73267 E=     -387.4068165998 steps=  809 RMS= 0.78946E-03 Markov E=    -397.2196373     t=   289064.9
Qu      73268 E=     -397.5192554223 steps=  646 RMS= 0.77076E-03 Markov E=    -397.2196373     t=   289067.4
Qu      73269 E=     -390.7257615195 steps=  959 RMS= 0.95311E-03 Markov E=    -397.5192554     t=   289071.4
Qu      73270 E=     -393.1785572422 steps=  961 RMS= 0.50189E-03 Markov E=    -397.5192554     t=   289075.6
Qu      73271 E=     -390.0320425771 steps=  854 RMS= 0.98527E-03 Markov E=    -397.5192554     t=   289079.1
Qu      73272 E=     -389.4844179631 steps=  930 RMS= 0.99445E-03 Markov E=    -397.5192554     t=   289083.1
Qu      73273 E=     -397.7802461718 steps=  762 RMS= 0.91026E-03 Markov E=    -397.5192554     t=   289086.1
Qu      73274 E=     -393.0223096614 steps=  556 RMS= 0.97897E-03 Markov E=    -397.7802462     t=   289088.1
Qu      73275 E=     -393.9667935867 steps=  829 RMS= 0.90810E-03 Markov E=    -397.7802462     t=   289091.4
Qu      73276 E=     -387.9816687942 steps=  758 RMS= 0.68058E-03 Markov E=    -397.7802462     t=   289094.3
Qu      73277 E=     2100.6984185320 steps= 1025 RMS= 0.71929E-03 Markov E=    -397.7802462     t=   289098.6
Qu      73278 E=     -384.2872430887 steps=  659 RMS= 0.79334E-03 Markov E=    -397.7802462     t=   289101.0
Qu      73279 E=     -393.2784055452 steps=  544 RMS= 0.78827E-03 Markov E=    -397.7802462     t=   289102.9
Qu      73280 E=     -387.5059688024 steps=  625 RMS= 0.96806E-03 Markov E=    -397.7802462     t=   289105.3
Qu      73281 E=     -397.7750297488 steps=  667 RMS= 0.89987E-03 Markov E=    -397.7802462     t=   289107.9
Qu      73282 E=     -396.6861354806 steps=  550 RMS= 0.99918E-03 Markov E=    -397.7750297     t=   289109.8
Qu      73283 E=     -396.6861032465 steps=  787 RMS= 0.62636E-03 Markov E=    -396.6861355     t=   289112.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73284  did not converge
Qu      73284 E=   406043.8984913229 steps= 7063 RMS= 0.24265E-02 Markov E=    -396.6861032     t=   289150.2
Qu      73285 E=     -393.3971507508 steps=  741 RMS= 0.52813E-03 Markov E=    -396.6861032     t=   289153.1
Qu      73286 E=     -394.2099741930 steps=  640 RMS= 0.91486E-03 Markov E=    -396.6861032     t=   289155.5
Qu      73287 E=     -389.2837647736 steps=  552 RMS= 0.84954E-03 Markov E=    -394.2099742     t=   289157.4
Qu      73288 E=     -400.2256991765 steps=  573 RMS= 0.93028E-03 Markov E=    -394.2099742     t=   289159.4
Qu      73289 E=     -400.2300475814 steps=  739 RMS= 0.90954E-03 Markov E=    -400.2256992     t=   289162.3
Qu      73290 E=     -398.6485208839 steps=  714 RMS= 0.68013E-03 Markov E=    -400.2300476     t=   289165.0
Qu      73291 E=     -393.6215201482 steps=  708 RMS= 0.83376E-03 Markov E=    -400.2300476     t=   289167.7
Qu      73292 E=     -394.7956868317 steps=  564 RMS= 0.95603E-03 Markov E=    -400.2300476     t=   289169.6
Qu      73293 E=     -399.3871586863 steps=  703 RMS= 0.84876E-03 Markov E=    -400.2300476     t=   289172.4
Qu      73294 E=     -399.4982778653 steps=  593 RMS= 0.93962E-03 Markov E=    -399.3871587     t=   289174.5
Qu      73295 E=     -387.1531590703 steps=  539 RMS= 0.92795E-03 Markov E=    -399.4982779     t=   289176.4
Qu      73296 E=     -399.4665133354 steps=  487 RMS= 0.98162E-03 Markov E=    -399.4982779     t=   289178.0
Qu      73297 E=     -393.3951793083 steps=  537 RMS= 0.97125E-03 Markov E=    -399.4665133     t=   289179.9
Qu      73298 E=     3322.1495231225 steps=  546 RMS= 0.80160E-03 Markov E=    -399.4665133     t=   289181.8
Qu      73299 E=     -397.9903698936 steps=  615 RMS= 0.90564E-03 Markov E=    -399.4665133     t=   289184.0
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73300  did not converge
Qu      73300 E=   415951.5073994827 steps= 9792 RMS= 0.14672E-01 Markov E=    -397.9903699     t=   289235.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      73301 E=     -392.1574298733 steps=  463 RMS= 0.95362E-03 Markov E=    -397.9903699     t=   289237.3
Qu      73302 E=     -395.8009809904 steps=  555 RMS= 0.91607E-03 Markov E=    -397.9903699     t=   289239.2
Qu      73303 E=     -398.2546520842 steps=  408 RMS= 0.96157E-03 Markov E=    -397.9903699     t=   289240.4
Qu      73304 E=     -392.3043795989 steps=  725 RMS= 0.94123E-03 Markov E=    -398.2546521     t=   289243.2
Qu      73305 E=     -398.2546344064 steps=  374 RMS= 0.88905E-03 Markov E=    -398.2546521     t=   289244.3
Qu      73306 E=     -395.6811447184 steps=  736 RMS= 0.67021E-03 Markov E=    -398.2546344     t=   289247.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73307  did not converge
Qu      73307 E=     -383.5723206300 steps=  993 RMS= 0.14272E-01 Markov E=    -398.2546344     t=   289251.3
Qu      73308 E=     -396.1676984071 steps=  706 RMS= 0.97509E-03 Markov E=    -398.2546344     t=   289254.0
Qu      73309 E=     -370.5817381085 steps=  881 RMS= 0.72026E-03 Markov E=    -398.2546344     t=   289257.6
Qu      73310 E=     -397.9966228152 steps=  554 RMS= 0.85020E-03 Markov E=    -398.2546344     t=   289259.6
Qu      73311 E=     -395.0010374350 steps=  567 RMS= 0.88494E-03 Markov E=    -397.9966228     t=   289261.5
Qu      73312 E=     -391.6364703210 steps=  625 RMS= 0.65950E-03 Markov E=    -397.9966228     t=   289263.8
Qu      73313 E=     -398.2546322214 steps=  355 RMS= 0.96341E-03 Markov E=    -397.9966228     t=   289264.8
Qu      73314 E=     -398.2546264528 steps=  381 RMS= 0.91949E-03 Markov E=    -398.2546322     t=   289265.8
Qu      73315 E=     -393.1250635364 steps=  564 RMS= 0.86532E-03 Markov E=    -398.2546265     t=   289267.8
Qu      73316 E=     -381.7752619732 steps=  636 RMS= 0.82779E-03 Markov E=    -398.2546265     t=   289269.9
Qu      73317 E=     -381.6626273239 steps=  572 RMS= 0.93577E-03 Markov E=    -398.2546265     t=   289272.0
Qu      73318 E=     -398.2230299408 steps=  636 RMS= 0.90497E-03 Markov E=    -398.2546265     t=   289274.3
Qu      73319 E=     -391.3040049035 steps=  697 RMS= 0.95714E-03 Markov E=    -398.2230299     t=   289277.1
Qu      73320 E=     -394.6096431082 steps=  756 RMS= 0.89974E-03 Markov E=    -398.2230299     t=   289280.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73321  did not converge
Qu      73321 E=     2977.0631504252 steps=  987 RMS= 0.97756E-01 Markov E=    -398.2230299     t=   289284.3
Qu      73322 E=     -391.7278263000 steps=  520 RMS= 0.95701E-03 Markov E=    -398.2230299     t=   289286.0
Qu      73323 E=     -388.9321641116 steps=  924 RMS= 0.66150E-03 Markov E=    -398.2230299     t=   289289.8
Qu      73324 E=     -396.3492810307 steps=  703 RMS= 0.83312E-03 Markov E=    -398.2230299     t=   289292.6
Qu      73325 E=     -374.2059996325 steps=  603 RMS= 0.91525E-03 Markov E=    -396.3492810     t=   289294.7
Qu      73326 E=     -396.3493220363 steps=  404 RMS= 0.96423E-03 Markov E=    -396.3492810     t=   289295.9
Qu      73327 E=     -396.0776533300 steps=  390 RMS= 0.77399E-03 Markov E=    -396.3493220     t=   289297.1
Qu      73328 E=     -388.3982952455 steps=  799 RMS= 0.62447E-03 Markov E=    -396.0776533     t=   289300.3
Qu      73329 E=     -387.2854648737 steps=  869 RMS= 0.96237E-03 Markov E=    -396.0776533     t=   289303.9
Qu      73330 E=     2970.3809229826 steps=  760 RMS= 0.92096E-03 Markov E=    -396.0776533     t=   289306.9
Qu      73331 E=     -382.5939517866 steps=  695 RMS= 0.88814E-03 Markov E=    -396.0776533     t=   289309.6
Qu      73332 E=     -393.2899770920 steps=  788 RMS= 0.70736E-03 Markov E=    -396.0776533     t=   289312.8
Qu      73333 E=     -389.4106026680 steps=  942 RMS= 0.58582E-03 Markov E=    -396.0776533     t=   289316.8
Qu      73334 E=     -387.3174518692 steps=  664 RMS= 0.68660E-03 Markov E=    -396.0776533     t=   289319.3
Qu      73335 E=     -393.5722881145 steps=  649 RMS= 0.93743E-03 Markov E=    -396.0776533     t=   289321.8
Qu      73336 E=     2097.3663091633 steps= 1200 RMS= 0.99673E-03 Markov E=    -396.0776533     t=   289327.3
Qu      73337 E=     -381.8909706532 steps=  849 RMS= 0.71773E-03 Markov E=    -396.0776533     t=   289330.6
Qu      73338 E=     -397.0685874877 steps=  863 RMS= 0.76302E-03 Markov E=    -396.0776533     t=   289334.1
Qu      73339 E=     -387.3463804381 steps=  496 RMS= 0.72011E-03 Markov E=    -397.0685875     t=   289335.7
Qu      73340 E=     -390.0042921076 steps=  879 RMS= 0.93390E-03 Markov E=    -397.0685875     t=   289339.1
Qu      73341 E=     -397.0597684675 steps=  913 RMS= 0.98814E-03 Markov E=    -397.0685875     t=   289342.9
Qu      73342 E=     -399.0970915803 steps=  796 RMS= 0.59968E-03 Markov E=    -397.0597685     t=   289346.1
Qu      73343 E=     -397.6905330152 steps=  738 RMS= 0.99353E-03 Markov E=    -399.0970916     t=   289348.9
Qu      73344 E=     -397.6917430672 steps=  790 RMS= 0.92061E-03 Markov E=    -397.6905330     t=   289352.0
Qu      73345 E=     -378.7419133843 steps= 1293 RMS= 0.91550E-03 Markov E=    -397.6917431     t=   289357.3
Qu      73346 E=     -393.0670756107 steps=  654 RMS= 0.78328E-03 Markov E=    -397.6917431     t=   289359.8
Qu      73347 E=     -397.6889105765 steps=  659 RMS= 0.80975E-03 Markov E=    -397.6917431     t=   289362.3
Qu      73348 E=     -397.6888952282 steps=  694 RMS= 0.81017E-03 Markov E=    -397.6889106     t=   289364.9
Qu      73349 E=     -397.6384419816 steps=  877 RMS= 0.93574E-03 Markov E=    -397.6888952     t=   289368.5
Qu      73350 E=     -380.5655096595 steps=  955 RMS= 0.77985E-03 Markov E=    -397.6384420     t=   289372.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      73351 E=     -395.8453343240 steps=  558 RMS= 0.81932E-03 Markov E=    -397.6384420     t=   289374.2
Qu      73352 E=     -401.5350276727 steps= 1111 RMS= 0.87671E-03 Markov E=    -397.6384420     t=   289379.1
Qu      73353 E=     -398.2138856935 steps=  615 RMS= 0.85280E-03 Markov E=    -401.5350277     t=   289381.4
Qu      73354 E=     -380.9587333705 steps=  798 RMS= 0.74301E-03 Markov E=    -401.5350277     t=   289384.5
Qu      73355 E=     -396.0121653799 steps=  733 RMS= 0.82269E-03 Markov E=    -401.5350277     t=   289387.4
Qu      73356 E=     -392.6956407357 steps=  656 RMS= 0.55330E-03 Markov E=    -401.5350277     t=   289389.8
Qu      73357 E=     -381.3685753353 steps=  858 RMS= 0.58114E-03 Markov E=    -401.5350277     t=   289393.3
Qu      73358 E=     -401.5382184861 steps=  771 RMS= 0.90938E-03 Markov E=    -401.5350277     t=   289396.4
Qu      73359 E=     -401.4320416684 steps=  514 RMS= 0.73744E-03 Markov E=    -401.5382185     t=   289398.2
Qu      73360 E=     -374.5997818149 steps=  888 RMS= 0.74337E-03 Markov E=    -401.4320417     t=   289401.9
Qu      73361 E=     -400.0094815717 steps=  476 RMS= 0.99850E-03 Markov E=    -401.4320417     t=   289403.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73362  did not converge
Qu      73362 E=   577341.9152856028 steps= 7909 RMS= 0.76846E-02 Markov E=    -401.4320417     t=   289446.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73363  did not converge
Qu      73363 E=   148930.8337648091 steps= 4455 RMS= 0.17717E-02 Markov E=    -401.4320417     t=   289470.6
Qu      73364 E=     -388.0980500614 steps=  739 RMS= 0.97583E-03 Markov E=    -401.4320417     t=   289473.6
Qu      73365 E=     -379.4834944000 steps=  820 RMS= 0.75629E-03 Markov E=    -401.4320417     t=   289477.0
Qu      73366 E=     -399.5129134911 steps=  705 RMS= 0.91260E-03 Markov E=    -401.4320417     t=   289479.7
Qu      73367 E=     -400.4711827909 steps=  787 RMS= 0.91452E-03 Markov E=    -401.4320417     t=   289482.9
Qu      73368 E=     -396.8664229745 steps=  826 RMS= 0.72614E-03 Markov E=    -401.4320417     t=   289486.3
Qu      73369 E=     -389.4232557137 steps=  501 RMS= 0.70704E-03 Markov E=    -396.8664230     t=   289488.0
Qu      73370 E=     -395.1905719810 steps=  855 RMS= 0.89274E-03 Markov E=    -396.8664230     t=   289491.6
Qu      73371 E=     -397.0399439103 steps=  632 RMS= 0.86635E-03 Markov E=    -396.8664230     t=   289493.9
Qu      73372 E=     -396.7166303693 steps=  625 RMS= 0.82383E-03 Markov E=    -397.0399439     t=   289496.2
Qu      73373 E=     -369.3285594312 steps=  669 RMS= 0.98500E-03 Markov E=    -396.7166304     t=   289498.7
Qu      73374 E=     -396.6800219039 steps=  685 RMS= 0.64934E-03 Markov E=    -396.7166304     t=   289501.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73375  did not converge
Qu      73375 E=     -385.6601356214 steps=  995 RMS= 0.82777E-02 Markov E=    -396.6800219     t=   289505.4
Qu      73376 E=     -391.8610636790 steps=  694 RMS= 0.85278E-03 Markov E=    -396.6800219     t=   289508.1
Qu      73377 E=     -387.7857062412 steps= 1203 RMS= 0.92823E-03 Markov E=    -396.6800219     t=   289513.1
Qu      73378 E=     -394.1320852558 steps=  518 RMS= 0.82429E-03 Markov E=    -396.6800219     t=   289514.9
Qu      73379 E=     -393.7281802134 steps=  646 RMS= 0.82297E-03 Markov E=    -396.6800219     t=   289517.3
Qu      73380 E=     -392.7037837677 steps=  646 RMS= 0.82458E-03 Markov E=    -396.6800219     t=   289519.7
Qu      73381 E=     -376.1612254599 steps=  634 RMS= 0.96414E-03 Markov E=    -396.6800219     t=   289522.1
Qu      73382 E=     -397.5811027356 steps=  683 RMS= 0.83084E-03 Markov E=    -396.6800219     t=   289524.7
Qu      73383 E=     -387.6964948846 steps=  815 RMS= 0.95870E-03 Markov E=    -397.5811027     t=   289527.9
Qu      73384 E=     -398.2910365022 steps=  864 RMS= 0.93575E-03 Markov E=    -397.5811027     t=   289531.6
Qu      73385 E=     -385.8028589652 steps=  770 RMS= 0.77343E-03 Markov E=    -398.2910365     t=   289534.7
WARNING - Quench   73386  did not converge
Qu      73386 E=   926475.1247040854 steps=10000 RMS=  1.6968     Markov E=    -398.2910365     t=   289587.3
Qu      73387 E=     -381.7921769235 steps=  907 RMS= 0.72937E-03 Markov E=    -398.2910365     t=   289591.2
Qu      73388 E=     -398.5457612949 steps= 1111 RMS= 0.75211E-03 Markov E=    -398.2910365     t=   289596.2
Qu      73389 E=     -389.3763293799 steps=  743 RMS= 0.99964E-03 Markov E=    -398.5457613     t=   289599.1
Qu      73390 E=     -386.5180772468 steps=  668 RMS= 0.97073E-03 Markov E=    -398.5457613     t=   289601.6
Qu      73391 E=     -382.6970625451 steps=  639 RMS= 0.77271E-03 Markov E=    -398.5457613     t=   289603.9
Qu      73392 E=     -387.6997572856 steps=  917 RMS= 0.66033E-03 Markov E=    -398.5457613     t=   289607.8
Qu      73393 E=     -394.5231984865 steps=  584 RMS= 0.67276E-03 Markov E=    -398.5457613     t=   289609.9
Qu      73394 E=     -380.4685299610 steps=  648 RMS= 0.79142E-03 Markov E=    -398.5457613     t=   289612.2
Qu      73395 E=     -393.6723856406 steps=  531 RMS= 0.85494E-03 Markov E=    -398.5457613     t=   289614.0
Qu      73396 E=     -393.4824420260 steps=  757 RMS= 0.86424E-03 Markov E=    -398.5457613     t=   289617.0
Qu      73397 E=     -397.5347432303 steps=  476 RMS= 0.69570E-03 Markov E=    -398.5457613     t=   289618.5
Qu      73398 E=     -395.4025542351 steps=  572 RMS= 0.79808E-03 Markov E=    -397.5347432     t=   289620.6
Qu      73399 E=     -396.6581470832 steps=  538 RMS= 0.89598E-03 Markov E=    -397.5347432     t=   289622.5
Qu      73400 E=     3286.8821403043 steps= 1565 RMS= 0.99655E-03 Markov E=    -397.5347432     t=   289629.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      73401 E=     3273.5282587124 steps=  747 RMS= 0.81096E-03 Markov E=    -397.5347432     t=   289632.6
Qu      73402 E=     -384.2322891627 steps=  880 RMS= 0.70353E-03 Markov E=    -397.5347432     t=   289636.0
Qu      73403 E=     -394.5446697865 steps=  527 RMS= 0.85329E-03 Markov E=    -397.5347432     t=   289637.8
Qu      73404 E=     -384.8288681742 steps=  817 RMS= 0.63584E-03 Markov E=    -397.5347432     t=   289641.1
Qu      73405 E=     -398.6832745222 steps=  978 RMS= 0.76214E-03 Markov E=    -397.5347432     t=   289645.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73406  did not converge
Qu      73406 E=     -387.7871411832 steps=  994 RMS=  4.3618     Markov E=    -398.6832745     t=   289649.5
Qu      73407 E=     -380.9058123703 steps=  653 RMS= 0.66820E-03 Markov E=    -398.6832745     t=   289651.8
Qu      73408 E=     -386.3631341642 steps=  875 RMS= 0.68859E-03 Markov E=    -398.6832745     t=   289655.2
Qu      73409 E=     -384.8132814755 steps= 1045 RMS= 0.93290E-03 Markov E=    -398.6832745     t=   289659.6
Qu      73410 E=     -398.5457506155 steps=  885 RMS= 0.59026E-03 Markov E=    -398.6832745     t=   289663.3
Qu      73411 E=     -398.5451864236 steps=  634 RMS= 0.70599E-03 Markov E=    -398.5457506     t=   289665.7
Qu      73412 E=     -398.5455889525 steps=  759 RMS= 0.86609E-03 Markov E=    -398.5451864     t=   289668.9
Qu      73413 E=     -390.2466515803 steps=  959 RMS= 0.90082E-03 Markov E=    -398.5455890     t=   289673.0
Qu      73414 E=     -397.7687757659 steps=  555 RMS= 0.93667E-03 Markov E=    -398.5455890     t=   289675.0
Qu      73415 E=     -386.2260964467 steps=  984 RMS= 0.92118E-03 Markov E=    -398.5455890     t=   289679.2
Qu      73416 E=     2093.7030731600 steps=  825 RMS= 0.93691E-03 Markov E=    -398.5455890     t=   289682.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73417  did not converge
Qu      73417 E=     -385.7798787290 steps=  997 RMS=  3.8743     Markov E=    -398.5455890     t=   289686.8
WARNING - Quench   73418  did not converge
Qu      73418 E= 13612549.5814459400 steps=10000 RMS=  34.938     Markov E=    -398.5455890     t=   289740.1
Qu      73419 E=     -387.0724738818 steps=  941 RMS= 0.59577E-03 Markov E=    -398.5455890     t=   289744.1
Qu      73420 E=     -397.7695627425 steps=  615 RMS= 0.79051E-03 Markov E=    -398.5455890     t=   289746.4
Qu      73421 E=     -389.5940965351 steps=  734 RMS= 0.80351E-03 Markov E=    -397.7695627     t=   289749.3
Qu      73422 E=     -395.6685164521 steps=  821 RMS= 0.68851E-03 Markov E=    -397.7695627     t=   289752.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73423  did not converge
Qu      73423 E=     -385.3437649051 steps=  989 RMS= 0.38050E-01 Markov E=    -397.7695627     t=   289756.8
Qu      73424 E=     -384.8939183343 steps=  757 RMS= 0.84271E-03 Markov E=    -397.7695627     t=   289759.9
Qu      73425 E=     -392.5897549936 steps= 1113 RMS= 0.88618E-03 Markov E=    -397.7695627     t=   289764.8
Qu      73426 E=     -387.3798684470 steps=  813 RMS= 0.98845E-03 Markov E=    -397.7695627     t=   289768.0
WARNING - Quench   73427  did not converge
Qu      73427 E=   976176.2590396474 steps=10000 RMS= 0.70986     Markov E=    -397.7695627     t=   289821.3
Qu      73428 E=     -389.2620632235 steps=  947 RMS= 0.65998E-03 Markov E=    -397.7695627     t=   289825.3
Qu      73429 E=     -387.5564660167 steps=  808 RMS= 0.90785E-03 Markov E=    -397.7695627     t=   289828.6
Qu      73430 E=     -383.8834429197 steps= 1299 RMS= 0.98916E-03 Markov E=    -397.7695627     t=   289834.1
Qu      73431 E=     -377.7094853640 steps=  788 RMS= 0.71146E-03 Markov E=    -397.7695627     t=   289837.3
Qu      73432 E=     -390.5956100775 steps=  723 RMS= 0.89789E-03 Markov E=    -397.7695627     t=   289840.2
Qu      73433 E=     -389.1572384251 steps=  458 RMS= 0.78681E-03 Markov E=    -397.7695627     t=   289841.6
Qu      73434 E=     2123.2271045501 steps= 1041 RMS= 0.96806E-03 Markov E=    -397.7695627     t=   289846.1
Qu      73435 E=     -392.4984011994 steps=  924 RMS= 0.68485E-03 Markov E=    -397.7695627     t=   289850.1
Qu      73436 E=     -393.7505447869 steps=  812 RMS= 0.84146E-03 Markov E=    -397.7695627     t=   289853.4
Qu      73437 E=     -383.1025630617 steps=  876 RMS= 0.68808E-03 Markov E=    -397.7695627     t=   289857.1
Qu      73438 E=     -383.0239852128 steps=  672 RMS= 0.95572E-03 Markov E=    -397.7695627     t=   289859.8
Qu      73439 E=     -387.9909388680 steps=  659 RMS= 0.96791E-03 Markov E=    -397.7695627     t=   289862.4
Qu      73440 E=     -397.7687965765 steps=  676 RMS= 0.80931E-03 Markov E=    -397.7695627     t=   289865.0
Qu      73441 E=     -388.9216683407 steps=  635 RMS= 0.91757E-03 Markov E=    -397.7687966     t=   289867.5
Qu      73442 E=     -381.4546385012 steps=  745 RMS= 0.70628E-03 Markov E=    -397.7687966     t=   289870.5
Qu      73443 E=     -388.6758673592 steps=  661 RMS= 0.97167E-03 Markov E=    -397.7687966     t=   289873.0
Qu      73444 E=     -397.1493326107 steps=  597 RMS= 0.94466E-03 Markov E=    -397.7687966     t=   289875.2
Qu      73445 E=     -393.8510217856 steps=  964 RMS= 0.95544E-03 Markov E=    -397.1493326     t=   289879.3
Qu      73446 E=     2096.7522084630 steps=  585 RMS= 0.79302E-03 Markov E=    -393.8510218     t=   289881.5
Qu      73447 E=     -384.4182083155 steps=  863 RMS= 0.97382E-03 Markov E=    -393.8510218     t=   289885.1
Qu      73448 E=     -395.1411495377 steps=  729 RMS= 0.69308E-03 Markov E=    -393.8510218     t=   289888.0
Qu      73449 E=     -395.3556566296 steps=  682 RMS= 0.98875E-03 Markov E=    -395.1411495     t=   289890.6
Qu      73450 E=     -390.0999003131 steps=  768 RMS= 0.99053E-03 Markov E=    -395.3556566     t=   289893.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      73451 E=     -391.2459699789 steps=  548 RMS= 0.95185E-03 Markov E=    -395.3556566     t=   289895.6
Qu      73452 E=     -389.1028792327 steps=  732 RMS= 0.92862E-03 Markov E=    -395.3556566     t=   289898.5
Qu      73453 E=     -387.1783240715 steps=  969 RMS= 0.76548E-03 Markov E=    -395.3556566     t=   289902.5
WARNING - Quench   73454  did not converge
Qu      73454 E=  2152617.0924341350 steps=10000 RMS=  5.8508     Markov E=    -395.3556566     t=   289956.1
Qu      73455 E=     -390.7810413730 steps=  698 RMS= 0.95304E-03 Markov E=    -395.3556566     t=   289958.8
Qu      73456 E=     -382.9607829198 steps=  908 RMS= 0.69090E-03 Markov E=    -395.3556566     t=   289962.6
Qu      73457 E=     -371.4622621053 steps=  940 RMS= 0.94621E-03 Markov E=    -395.3556566     t=   289966.4
Qu      73458 E=     -391.2411409631 steps=  505 RMS= 0.99728E-03 Markov E=    -395.3556566     t=   289968.0
Qu      73459 E=     -392.6482760205 steps=  548 RMS= 0.84344E-03 Markov E=    -395.3556566     t=   289970.0
Qu      73460 E=     -395.6629308816 steps=  565 RMS= 0.94866E-03 Markov E=    -395.3556566     t=   289972.0
Qu      73461 E=     -394.9420581310 steps=  869 RMS= 0.97937E-03 Markov E=    -395.6629309     t=   289975.7
Qu      73462 E=     -395.9003518462 steps=  490 RMS= 0.95040E-03 Markov E=    -395.6629309     t=   289977.3
Qu      73463 E=     -391.4551738561 steps=  755 RMS= 0.86324E-03 Markov E=    -395.9003518     t=   289980.3
Qu      73464 E=     -387.1811076813 steps=  754 RMS= 0.83406E-03 Markov E=    -395.9003518     t=   289983.2
Qu      73465 E=     -385.4269522185 steps=  533 RMS= 0.87062E-03 Markov E=    -395.9003518     t=   289985.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73466  did not converge
Qu      73466 E=     -391.2401336831 steps=  986 RMS= 0.19089E-01 Markov E=    -395.9003518     t=   289989.4
Qu      73467 E=     -380.4485191267 steps=  924 RMS= 0.73996E-03 Markov E=    -395.9003518     t=   289993.2
Qu      73468 E=     -396.9177966158 steps=  562 RMS= 0.95420E-03 Markov E=    -395.9003518     t=   289995.2
Qu      73469 E=     -377.1554188178 steps=  971 RMS= 0.93667E-03 Markov E=    -396.9177966     t=   289999.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73470  did not converge
Qu      73470 E=     -379.0959967918 steps=  994 RMS= 0.16391E-01 Markov E=    -396.9177966     t=   290003.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73471  did not converge
Qu      73471 E=  2996377.7400949990 steps= 8765 RMS= 0.11579     Markov E=    -396.9177966     t=   290050.7
Qu      73472 E=     -393.5869816074 steps=  592 RMS= 0.98496E-03 Markov E=    -396.9177966     t=   290052.9
Qu      73473 E=     -397.9129925831 steps=  920 RMS= 0.93839E-03 Markov E=    -396.9177966     t=   290056.9
Qu      73474 E=     -395.0791075157 steps=  634 RMS= 0.94042E-03 Markov E=    -397.9129926     t=   290059.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73475  did not converge
Qu      73475 E=     -396.9333343007 steps=  996 RMS=  2882.7     Markov E=    -397.9129926     t=   290063.6
Qu      73476 E=   148940.9782096388 steps= 4120 RMS= 0.94244E-03 Markov E=    -396.9333343     t=   290085.4
Qu      73477 E=     -393.4756481968 steps=  751 RMS= 0.81204E-03 Markov E=    -396.9333343     t=   290088.4
Qu      73478 E=     -379.9217385858 steps=  755 RMS= 0.78849E-03 Markov E=    -396.9333343     t=   290091.4
Qu      73479 E=     -398.0222743203 steps=  915 RMS= 0.80800E-03 Markov E=    -396.9333343     t=   290095.3
Qu      73480 E=     -396.1700585221 steps=  883 RMS= 0.67490E-03 Markov E=    -398.0222743     t=   290099.1
Qu      73481 E=     -387.0056492746 steps=  943 RMS= 0.71658E-03 Markov E=    -396.1700585     t=   290103.1
Qu      73482 E=     -394.9725410473 steps=  896 RMS= 0.84471E-03 Markov E=    -396.1700585     t=   290106.8
Qu      73483 E=     -391.9943027483 steps=  950 RMS= 0.89540E-03 Markov E=    -396.1700585     t=   290110.7
Qu      73484 E=     -396.6130873925 steps=  637 RMS= 0.89841E-03 Markov E=    -396.1700585     t=   290113.1
Qu      73485 E=     -394.7489645998 steps=  698 RMS= 0.90077E-03 Markov E=    -396.6130874     t=   290115.8
Qu      73486 E=     -397.0216017965 steps=  640 RMS= 0.87484E-03 Markov E=    -396.6130874     t=   290118.2
Qu      73487 E=     -397.0239231233 steps=  672 RMS= 0.89909E-03 Markov E=    -397.0216018     t=   290120.8
Qu      73488 E=     -391.5566803757 steps=  958 RMS= 0.89541E-03 Markov E=    -397.0239231     t=   290124.8
Qu      73489 E=     -396.3812252607 steps=  574 RMS= 0.84272E-03 Markov E=    -397.0239231     t=   290126.8
Qu      73490 E=     -395.0885342796 steps=  861 RMS= 0.86375E-03 Markov E=    -397.0239231     t=   290130.5
Qu      73491 E=     -381.1512896519 steps= 1269 RMS= 0.89279E-03 Markov E=    -397.0239231     t=   290136.0
Qu      73492 E=     -378.9925979781 steps=  708 RMS= 0.81577E-03 Markov E=    -397.0239231     t=   290138.6
Qu      73493 E=     -397.0215909925 steps=  468 RMS= 0.94727E-03 Markov E=    -397.0239231     t=   290140.2
Qu      73494 E=     -396.7516617385 steps=  854 RMS= 0.73562E-03 Markov E=    -397.0215910     t=   290143.8
Qu      73495 E=     -390.8297693170 steps=  795 RMS= 0.98649E-03 Markov E=    -396.7516617     t=   290147.0
Qu      73496 E=     -376.1518042717 steps= 1777 RMS= 0.82464E-03 Markov E=    -396.7516617     t=   290154.9
WARNING - Quench   73497  did not converge
Qu      73497 E=  2484299.6833026450 steps=10000 RMS=  5.9383     Markov E=    -396.7516617     t=   290207.7
Qu      73498 E=     -396.7275958173 steps=  598 RMS= 0.73391E-03 Markov E=    -396.7516617     t=   290210.0
Qu      73499 E=     3317.3236956148 steps=  923 RMS= 0.69275E-03 Markov E=    -396.7275958     t=   290213.8
Qu      73500 E=     -392.7230561645 steps=  622 RMS= 0.91942E-03 Markov E=    -396.7275958     t=   290216.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      73501 E=     -396.2177023973 steps=  624 RMS= 0.84724E-03 Markov E=    -396.7275958     t=   290218.5
Qu      73502 E=     -395.4771434454 steps=  635 RMS= 0.60359E-03 Markov E=    -396.2177024     t=   290220.9
Qu      73503 E=     -389.8635530825 steps=  835 RMS= 0.78532E-03 Markov E=    -395.4771434     t=   290224.4
Qu      73504 E=     -381.0540379347 steps=  847 RMS= 0.84538E-03 Markov E=    -395.4771434     t=   290227.7
Qu      73505 E=     -384.6142549258 steps= 1302 RMS= 0.87773E-03 Markov E=    -395.4771434     t=   290233.6
Qu      73506 E=     -392.3706134778 steps= 1073 RMS= 0.71926E-03 Markov E=    -395.4771434     t=   290238.3
Qu      73507 E=     -395.8327161580 steps=  540 RMS= 0.90559E-03 Markov E=    -395.4771434     t=   290240.2
Qu      73508 E=   159573.8797624615 steps= 4610 RMS= 0.95197E-03 Markov E=    -395.8327162     t=   290265.1
Qu      73509 E=     -395.0543180608 steps=  831 RMS= 0.69599E-03 Markov E=    -395.8327162     t=   290268.6
Qu      73510 E=     -392.5372773134 steps=  620 RMS= 0.85480E-03 Markov E=    -395.0543181     t=   290270.9
Qu      73511 E=     3322.7627347289 steps=  893 RMS= 0.98185E-03 Markov E=    -395.0543181     t=   290274.5
Qu      73512 E=     -395.0261210064 steps=  513 RMS= 0.95682E-03 Markov E=    -395.0543181     t=   290276.2
Qu      73513 E=     -387.7733151727 steps= 1143 RMS= 0.88423E-03 Markov E=    -395.0261210     t=   290281.2
Qu      73514 E=     -394.7503180100 steps= 1089 RMS= 0.92063E-03 Markov E=    -395.0261210     t=   290285.7
Qu      73515 E=     -394.7511796962 steps=  632 RMS= 0.98114E-03 Markov E=    -394.7503180     t=   290288.0
Qu      73516 E=     -390.3529311511 steps=  705 RMS= 0.95590E-03 Markov E=    -394.7511797     t=   290290.7
Qu      73517 E=     -398.7916217471 steps=  466 RMS= 0.75344E-03 Markov E=    -394.7511797     t=   290292.2
Qu      73518 E=     -398.7916014032 steps=  494 RMS= 0.95684E-03 Markov E=    -398.7916217     t=   290293.8
Qu      73519 E=     -398.7915459274 steps=  839 RMS= 0.91758E-03 Markov E=    -398.7916014     t=   290297.3
Qu      73520 E=     -394.3030830154 steps=  653 RMS= 0.98044E-03 Markov E=    -398.7915459     t=   290299.9
Qu      73521 E=     -395.7721330973 steps=  427 RMS= 0.81328E-03 Markov E=    -398.7915459     t=   290301.2
Qu      73522 E=     3004.9548328804 steps=  852 RMS= 0.64245E-03 Markov E=    -398.7915459     t=   290304.8
WARNING - Quench   73523  did not converge
Qu      73523 E=  1455799.1543706210 steps=10000 RMS= 0.31025     Markov E=    -398.7915459     t=   290358.0
Qu      73524 E=     -390.4985141950 steps=  707 RMS= 0.88217E-03 Markov E=    -398.7915459     t=   290360.8
Qu      73525 E=     -396.3443933728 steps=  688 RMS= 0.94293E-03 Markov E=    -398.7915459     t=   290363.4
Qu      73526 E=     -398.7915951670 steps=  443 RMS= 0.93341E-03 Markov E=    -398.7915459     t=   290364.8
Qu      73527 E=     -396.3014924433 steps=  769 RMS= 0.76155E-03 Markov E=    -398.7915952     t=   290367.9
Qu      73528 E=     -398.1110378162 steps=  943 RMS= 0.72663E-03 Markov E=    -398.7915952     t=   290371.9
Qu      73529 E=     -394.6083373469 steps=  729 RMS= 0.99045E-03 Markov E=    -398.1110378     t=   290374.8
Qu      73530 E=     -395.6723440725 steps=  475 RMS= 0.99600E-03 Markov E=    -394.6083373     t=   290376.3
Qu      73531 E=     -395.3503509326 steps=  748 RMS= 0.86020E-03 Markov E=    -395.6723441     t=   290379.3
Qu      73532 E=     -391.2195769656 steps=  933 RMS= 0.85361E-03 Markov E=    -395.3503509     t=   290383.2
Qu      73533 E=     -377.9932047218 steps=  661 RMS= 0.92400E-03 Markov E=    -395.3503509     t=   290385.7
Qu      73534 E=     -375.1346817750 steps=  790 RMS= 0.88705E-03 Markov E=    -395.3503509     t=   290388.9
Qu      73535 E=     -393.8363445466 steps=  857 RMS= 0.93041E-03 Markov E=    -395.3503509     t=   290392.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73536  did not converge
Qu      73536 E=     -395.3553350589 steps=  992 RMS= 0.75545E-02 Markov E=    -395.3503509     t=   290397.0
Qu      73537 E=     -391.4243950195 steps= 1497 RMS= 0.92160E-03 Markov E=    -395.3553351     t=   290404.0
Qu      73538 E=     -394.5524309111 steps=  668 RMS= 0.92349E-03 Markov E=    -395.3553351     t=   290406.6
Qu      73539 E=     -396.3730228905 steps=  893 RMS= 0.98158E-03 Markov E=    -394.5524309     t=   290410.3
Qu      73540 E=     -398.8388042076 steps=  656 RMS= 0.84221E-03 Markov E=    -396.3730229     t=   290412.9
Qu      73541 E=     -398.8389578395 steps=  628 RMS= 0.96471E-03 Markov E=    -398.8388042     t=   290415.3
Qu      73542 E=     -393.4937685843 steps=  846 RMS= 0.81841E-03 Markov E=    -398.8389578     t=   290418.7
Qu      73543 E=     -394.8152701141 steps=  799 RMS= 0.89160E-03 Markov E=    -398.8389578     t=   290421.9
Qu      73544 E=     -393.3843669543 steps= 1112 RMS= 0.71439E-03 Markov E=    -398.8389578     t=   290427.0
Qu      73545 E=     -386.8608814352 steps=  943 RMS= 0.79047E-03 Markov E=    -398.8389578     t=   290431.1
Qu      73546 E=     -394.1955555891 steps=  657 RMS= 0.77536E-03 Markov E=    -398.8389578     t=   290433.5
Qu      73547 E=     -382.6341601175 steps=  784 RMS= 0.86195E-03 Markov E=    -398.8389578     t=   290436.5
Qu      73548 E=     -392.0274500830 steps=  618 RMS= 0.99576E-03 Markov E=    -398.8389578     t=   290438.8
Qu      73549 E=     -398.8389036938 steps=  676 RMS= 0.97090E-03 Markov E=    -398.8389578     t=   290441.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73550  did not converge
Qu      73550 E=  1019876.4599800390 steps= 8084 RMS= 0.21568E-01 Markov E=    -398.8389037     t=   290483.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      73551 E=     -398.1700454039 steps=  636 RMS= 0.91327E-03 Markov E=    -398.8389037     t=   290486.2
Qu      73552 E=     -384.8858173235 steps= 1055 RMS= 0.98525E-03 Markov E=    -398.1700454     t=   290490.8
Qu      73553 E=     -395.9589752635 steps=  738 RMS= 0.83733E-03 Markov E=    -398.1700454     t=   290493.7
Qu      73554 E=     -395.9535807707 steps=  556 RMS= 0.96225E-03 Markov E=    -395.9589753     t=   290495.7
Qu      73555 E=     -397.1402441396 steps= 1436 RMS= 0.78131E-03 Markov E=    -395.9535808     t=   290502.2
Qu      73556 E=     -375.3438872654 steps=  844 RMS= 0.78964E-03 Markov E=    -397.1402441     t=   290505.4
Qu      73557 E=     -394.8167316756 steps=  876 RMS= 0.73712E-03 Markov E=    -397.1402441     t=   290509.0
WARNING - Quench   73558  did not converge
Qu      73558 E=  1066083.1185584820 steps=10000 RMS= 0.45577     Markov E=    -397.1402441     t=   290562.9
Qu      73559 E=     -397.1023256413 steps=  738 RMS= 0.99066E-03 Markov E=    -397.1402441     t=   290565.8
Qu      73560 E=     -397.9967980667 steps=  833 RMS= 0.83193E-03 Markov E=    -397.1023256     t=   290569.4
Qu      73561 E=     -395.2103666485 steps=  461 RMS= 0.95460E-03 Markov E=    -397.9967981     t=   290570.8
Qu      73562 E=     -397.7631562676 steps=  488 RMS= 0.97390E-03 Markov E=    -397.9967981     t=   290572.4
Qu      73563 E=     -397.0249673056 steps=  742 RMS= 0.96265E-03 Markov E=    -397.7631563     t=   290575.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73564  did not converge
Qu      73564 E=     -386.9703149271 steps=  990 RMS= 0.11068E-02 Markov E=    -397.0249673     t=   290579.9
Qu      73565 E=     2093.6215128119 steps=  552 RMS= 0.93491E-03 Markov E=    -397.0249673     t=   290581.9
Qu      73566 E=     -397.0250504195 steps=  444 RMS= 0.89199E-03 Markov E=    -397.0249673     t=   290583.3
Qu      73567 E=     -364.6289440835 steps=  855 RMS= 0.89986E-03 Markov E=    -397.0250504     t=   290586.6
Qu      73568 E=     -391.4441092422 steps=  956 RMS= 0.94086E-03 Markov E=    -397.0250504     t=   290590.4
Qu      73569 E=     -393.0712956029 steps=  509 RMS= 0.95994E-03 Markov E=    -397.0250504     t=   290592.2
Qu      73570 E=     -397.0250506920 steps=  586 RMS= 0.92382E-03 Markov E=    -397.0250504     t=   290594.3
Qu      73571 E=     -396.3941069889 steps=  879 RMS= 0.39562E-03 Markov E=    -397.0250507     t=   290598.0
Qu      73572 E=     -384.7282301191 steps=  726 RMS= 0.85466E-03 Markov E=    -397.0250507     t=   290600.8
Qu      73573 E=     -374.8583651175 steps= 1123 RMS= 0.71141E-03 Markov E=    -397.0250507     t=   290605.4
Qu      73574 E=     -384.0740986630 steps=  617 RMS= 0.90487E-03 Markov E=    -397.0250507     t=   290607.7
Qu      73575 E=     -389.9016535091 steps=  674 RMS= 0.96486E-03 Markov E=    -397.0250507     t=   290610.3
Qu      73576 E=     -388.3085929117 steps=  960 RMS= 0.92084E-03 Markov E=    -397.0250507     t=   290614.3
Qu      73577 E=     -384.7423186878 steps=  839 RMS= 0.98118E-03 Markov E=    -397.0250507     t=   290617.6
Qu      73578 E=     -396.8086774768 steps=  504 RMS= 0.97292E-03 Markov E=    -397.0250507     t=   290619.3
Qu      73579 E=     -397.1234655394 steps=  790 RMS= 0.92408E-03 Markov E=    -396.8086775     t=   290622.5
Qu      73580 E=     -397.1203414597 steps=  548 RMS= 0.89873E-03 Markov E=    -397.1234655     t=   290624.4
Qu      73581 E=     -397.1211284346 steps=  718 RMS= 0.89641E-03 Markov E=    -397.1203415     t=   290627.2
Qu      73582 E=     -392.2161397011 steps=  781 RMS= 0.66812E-03 Markov E=    -397.1211284     t=   290630.3
Qu      73583 E=     -382.7212395251 steps=  582 RMS= 0.97995E-03 Markov E=    -397.1211284     t=   290632.3
Qu      73584 E=     3322.6504011082 steps=  880 RMS= 0.64860E-03 Markov E=    -397.1211284     t=   290635.7
Qu      73585 E=     -390.4903639148 steps=  784 RMS= 0.45136E-03 Markov E=    -397.1211284     t=   290638.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73586  did not converge
Qu      73586 E=   160036.4409535369 steps= 4313 RMS= 0.39537E-02 Markov E=    -397.1211284     t=   290662.4
Qu      73587 E=     -396.8289770687 steps=  599 RMS= 0.22677E-03 Markov E=    -397.1211284     t=   290664.6
Qu      73588 E=     -396.8288500538 steps=  587 RMS= 0.99031E-03 Markov E=    -396.8289771     t=   290666.8
Qu      73589 E=     -394.1494138687 steps=  855 RMS= 0.84212E-03 Markov E=    -396.8288501     t=   290670.3
Qu      73590 E=     -395.2500308244 steps=  569 RMS= 0.83683E-03 Markov E=    -394.1494139     t=   290672.4
Qu      73591 E=     -394.1286328973 steps=  834 RMS= 0.94988E-03 Markov E=    -395.2500308     t=   290675.9
Qu      73592 E=     3324.0286160830 steps=  881 RMS= 0.99091E-03 Markov E=    -394.1286329     t=   290679.4
WARNING - Quench   73593  did not converge
Qu      73593 E=  1550166.5883406190 steps=10000 RMS=  7.8220     Markov E=    -394.1286329     t=   290732.0
Qu      73594 E=     -390.9890920822 steps=  842 RMS= 0.83487E-03 Markov E=    -394.1286329     t=   290735.5
Qu      73595 E=     -393.0598430671 steps=  736 RMS= 0.69172E-03 Markov E=    -394.1286329     t=   290738.4
Qu      73596 E=     -383.1296127525 steps=  929 RMS= 0.71739E-03 Markov E=    -394.1286329     t=   290742.3
Qu      73597 E=     -381.0611921306 steps=  854 RMS= 0.83043E-03 Markov E=    -394.1286329     t=   290745.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73598  did not converge
Qu      73598 E=   147376.8384219759 steps= 4363 RMS= 0.22172E-02 Markov E=    -394.1286329     t=   290768.2
Qu      73599 E=     -386.1599884237 steps=  713 RMS= 0.57255E-03 Markov E=    -394.1286329     t=   290770.9
Qu      73600 E=     -388.5586943978 steps=  987 RMS= 0.99143E-03 Markov E=    -394.1286329     t=   290775.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      73601 E=     -379.8371768918 steps=  770 RMS= 0.45756E-03 Markov E=    -394.1286329     t=   290778.2
Qu      73602 E=     -376.3292312744 steps=  725 RMS= 0.90088E-03 Markov E=    -394.1286329     t=   290781.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73603  did not converge
Qu      73603 E=   565840.6672287548 steps= 8298 RMS= 0.89876E-02 Markov E=    -394.1286329     t=   290827.1
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73604  did not converge
Qu      73604 E=     -383.5344080067 steps=  994 RMS=  12.586     Markov E=    -394.1286329     t=   290831.4
Qu      73605 E=     -378.9985048521 steps=  889 RMS= 0.60527E-03 Markov E=    -394.1286329     t=   290835.2
Qu      73606 E=     -391.2893762296 steps= 1119 RMS= 0.84149E-03 Markov E=    -394.1286329     t=   290840.0
Qu      73607 E=     -376.8403206221 steps= 1144 RMS= 0.90879E-03 Markov E=    -394.1286329     t=   290845.0
Qu      73608 E=     -394.1340193698 steps=  741 RMS= 0.79665E-03 Markov E=    -394.1286329     t=   290847.9
Qu      73609 E=     -394.5331693586 steps=  579 RMS= 0.99619E-03 Markov E=    -394.1340194     t=   290850.0
Qu      73610 E=     -376.2845599161 steps=  885 RMS= 0.92923E-03 Markov E=    -394.5331694     t=   290853.6
Qu      73611 E=     -395.1729068753 steps= 1063 RMS= 0.83353E-03 Markov E=    -394.5331694     t=   290858.2
Qu      73612 E=     -387.3342321694 steps=  777 RMS= 0.90554E-03 Markov E=    -395.1729069     t=   290861.4
Qu      73613 E=     -395.1729245085 steps=  542 RMS= 0.97531E-03 Markov E=    -395.1729069     t=   290863.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73614  did not converge
Qu      73614 E=     -390.4909525531 steps=  987 RMS=  2.8924     Markov E=    -395.1729245     t=   290867.6
Qu      73615 E=     -386.2778885553 steps=  560 RMS= 0.94931E-03 Markov E=    -390.4909526     t=   290869.7
Qu      73616 E=     -390.0957223461 steps=  892 RMS= 0.88996E-03 Markov E=    -390.4909526     t=   290873.4
Qu      73617 E=     -384.8423211031 steps=  652 RMS= 0.72574E-03 Markov E=    -390.0957223     t=   290875.9
Qu      73618 E=     -390.0492073328 steps=  828 RMS= 0.92337E-03 Markov E=    -390.0957223     t=   290879.4
Qu      73619 E=     -393.7494171503 steps= 1294 RMS= 0.97942E-03 Markov E=    -390.0492073     t=   290885.2
Qu      73620 E=     -388.9297417193 steps=  898 RMS= 0.84083E-03 Markov E=    -393.7494172     t=   290889.0
Qu      73621 E=     -385.7145798656 steps= 1015 RMS= 0.85047E-03 Markov E=    -393.7494172     t=   290893.4
Qu      73622 E=     -396.4347137649 steps=  688 RMS= 0.91405E-03 Markov E=    -393.7494172     t=   290896.0
Qu      73623 E=     -378.6727810610 steps=  695 RMS= 0.81133E-03 Markov E=    -396.4347138     t=   290898.9
Qu      73624 E=     -382.9960912228 steps=  950 RMS= 0.93556E-03 Markov E=    -396.4347138     t=   290903.0
Qu      73625 E=     -398.2994325518 steps=  680 RMS= 0.93045E-03 Markov E=    -396.4347138     t=   290905.7
Qu      73626 E=     -391.5577982738 steps=  482 RMS= 0.97170E-03 Markov E=    -398.2994326     t=   290907.3
WARNING - Quench   73627  did not converge
Qu      73627 E=   930709.7848136954 steps=10000 RMS= 0.63550     Markov E=    -398.2994326     t=   290961.8
Qu      73628 E=     -396.8163911886 steps=  608 RMS= 0.82839E-03 Markov E=    -398.2994326     t=   290964.0
Qu      73629 E=     -386.6372231154 steps=  643 RMS= 0.91228E-03 Markov E=    -398.2994326     t=   290966.4
Qu      73630 E=     -392.5791489835 steps=  519 RMS= 0.96522E-03 Markov E=    -398.2994326     t=   290968.3
Qu      73631 E=     -396.0293219124 steps=  503 RMS= 0.91465E-03 Markov E=    -398.2994326     t=   290970.0
Qu      73632 E=     -389.8825468080 steps= 1051 RMS= 0.85167E-03 Markov E=    -398.2994326     t=   290974.7
Qu      73633 E=     -400.9565671610 steps=  685 RMS= 0.80169E-03 Markov E=    -398.2994326     t=   290977.5
Qu      73634 E=     -394.6790098111 steps=  720 RMS= 0.92819E-03 Markov E=    -400.9565672     t=   290980.3
Qu      73635 E=     -385.4263133052 steps=  689 RMS= 0.82831E-03 Markov E=    -400.9565672     t=   290983.1
Qu      73636 E=     4411.2967069737 steps=  687 RMS= 0.92644E-03 Markov E=    -400.9565672     t=   290985.9
Qu      73637 E=     -400.9237808635 steps=  780 RMS= 0.61211E-03 Markov E=    -400.9565672     t=   290989.1
Qu      73638 E=     -393.3317330528 steps=  541 RMS= 0.80797E-03 Markov E=    -400.9237809     t=   290991.0
Qu      73639 E=     -398.8084028642 steps=  710 RMS= 0.82093E-03 Markov E=    -400.9237809     t=   290993.9
Qu      73640 E=     -396.9266888045 steps=  751 RMS= 0.87323E-03 Markov E=    -398.8084029     t=   290996.9
Qu      73641 E=     -385.3939905758 steps= 1079 RMS= 0.55369E-03 Markov E=    -396.9266888     t=   291001.6
Qu      73642 E=     -398.1128081829 steps=  519 RMS= 0.88172E-03 Markov E=    -396.9266888     t=   291003.4
Qu      73643 E=     -381.6892740504 steps=  951 RMS= 0.98320E-03 Markov E=    -398.1128082     t=   291007.4
Qu      73644 E=     -392.0081184053 steps=  767 RMS= 0.98352E-03 Markov E=    -398.1128082     t=   291010.5
Qu      73645 E=     -396.9439542615 steps=  825 RMS= 0.94033E-03 Markov E=    -398.1128082     t=   291013.9
Qu      73646 E=     -394.7031410175 steps=  917 RMS= 0.87395E-03 Markov E=    -396.9439543     t=   291017.8
Qu      73647 E=     -387.5385594999 steps=  829 RMS= 0.46950E-03 Markov E=    -396.9439543     t=   291021.2
Qu      73648 E=     -390.9625169698 steps=  673 RMS= 0.76756E-03 Markov E=    -396.9439543     t=   291023.8
Qu      73649 E=     -392.1839458528 steps=  771 RMS= 0.81470E-03 Markov E=    -396.9439543     t=   291027.0
WARNING - Quench   73650  did not converge
Qu      73650 E=  1051404.9888652030 steps=10000 RMS=  5.1025     Markov E=    -396.9439543     t=   291078.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      73651 E=     -389.6070413816 steps=  844 RMS= 0.81901E-03 Markov E=    -396.9439543     t=   291082.1
Qu      73652 E=     2986.1285021244 steps= 1134 RMS= 0.99117E-03 Markov E=    -396.9439543     t=   291087.0
Qu      73653 E=     -390.3832017262 steps=  760 RMS= 0.63948E-03 Markov E=    -396.9439543     t=   291089.9
Qu      73654 E=     -390.6769414579 steps=  610 RMS= 0.83796E-03 Markov E=    -396.9439543     t=   291092.2
Qu      73655 E=     -398.2686588017 steps=  792 RMS= 0.81984E-03 Markov E=    -396.9439543     t=   291095.5
Qu      73656 E=     -380.5944781470 steps=  738 RMS= 0.65055E-03 Markov E=    -398.2686588     t=   291098.3
Qu      73657 E=     -391.3185411738 steps=  545 RMS= 0.89533E-03 Markov E=    -398.2686588     t=   291100.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73658  did not converge
Qu      73658 E=   404892.0548657982 steps= 6889 RMS= 0.11005E-01 Markov E=    -398.2686588     t=   291137.8
Qu      73659 E=     -387.9912762675 steps=  760 RMS= 0.98978E-03 Markov E=    -398.2686588     t=   291140.9
Qu      73660 E=     -382.4639155727 steps=  796 RMS= 0.95038E-03 Markov E=    -398.2686588     t=   291144.1
Qu      73661 E=     -398.2686890021 steps=  370 RMS= 0.87137E-03 Markov E=    -398.2686588     t=   291145.2
Qu      73662 E=     -398.1368545167 steps= 1008 RMS= 0.92491E-03 Markov E=    -398.2686890     t=   291149.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73663  did not converge
Qu      73663 E=   389366.4452853852 steps= 8577 RMS= 0.57684E-02 Markov E=    -398.1368545     t=   291197.4
Qu      73664 E=     -390.4029812438 steps=  507 RMS= 0.72408E-03 Markov E=    -398.1368545     t=   291199.2
Qu      73665 E=     -396.6604538420 steps=  513 RMS= 0.95474E-03 Markov E=    -398.1368545     t=   291201.0
Qu      73666 E=     -372.7334594259 steps=  833 RMS= 0.80855E-03 Markov E=    -398.1368545     t=   291204.5
Qu      73667 E=     -388.7904551651 steps=  491 RMS= 0.95783E-03 Markov E=    -398.1368545     t=   291206.0
Qu      73668 E=     -388.4728701691 steps=  612 RMS= 0.79082E-03 Markov E=    -398.1368545     t=   291208.3
Qu      73669 E=     -397.6154121000 steps=  770 RMS= 0.77060E-03 Markov E=    -398.1368545     t=   291211.4
Qu      73670 E=     -391.5933155374 steps=  569 RMS= 0.91438E-03 Markov E=    -397.6154121     t=   291213.5
Qu      73671 E=     -387.6256900988 steps=  770 RMS= 0.71346E-03 Markov E=    -397.6154121     t=   291216.5
Qu      73672 E=     -398.9099662866 steps=  567 RMS= 0.94256E-03 Markov E=    -397.6154121     t=   291218.6
Qu      73673 E=     -387.7806001561 steps=  937 RMS= 0.88183E-03 Markov E=    -398.9099663     t=   291222.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73674  did not converge
Qu      73674 E=     -383.8473939667 steps=  996 RMS= 0.18303E-01 Markov E=    -398.9099663     t=   291226.9
Qu      73675 E=     -398.5790738528 steps=  718 RMS= 0.93246E-03 Markov E=    -398.9099663     t=   291229.8
Qu      73676 E=     -385.2876509600 steps=  832 RMS= 0.99505E-03 Markov E=    -398.5790739     t=   291233.0
Qu      73677 E=     -393.0135817460 steps=  727 RMS= 0.98309E-03 Markov E=    -398.5790739     t=   291235.8
Qu      73678 E=     -394.9610290099 steps=  633 RMS= 0.87695E-03 Markov E=    -398.5790739     t=   291238.2
Qu      73679 E=     -395.4920128138 steps=  615 RMS= 0.87444E-03 Markov E=    -394.9610290     t=   291240.5
Qu      73680 E=     -393.5128733117 steps=  478 RMS= 0.82579E-03 Markov E=    -395.4920128     t=   291242.1
Qu      73681 E=     -392.0960476516 steps=  658 RMS= 0.64006E-03 Markov E=    -395.4920128     t=   291244.6
Qu      73682 E=     -397.6806006787 steps=  854 RMS= 0.99986E-03 Markov E=    -395.4920128     t=   291248.3
WARNING - Quench   73683  did not converge
Qu      73683 E=   996469.2828691723 steps=10000 RMS= 0.72803     Markov E=    -397.6806007     t=   291303.1
Qu      73684 E=     -397.6806059068 steps=  984 RMS= 0.89117E-03 Markov E=    -397.6806007     t=   291307.4
Qu      73685 E=     -393.6089516996 steps=  817 RMS= 0.94720E-03 Markov E=    -397.6806059     t=   291310.9
Qu      73686 E=     -386.4067437792 steps= 1101 RMS= 0.93426E-03 Markov E=    -397.6806059     t=   291315.7
Qu      73687 E=     -397.2587711341 steps=  795 RMS= 0.87986E-03 Markov E=    -397.6806059     t=   291318.9
Qu      73688 E=     -384.8106177222 steps=  539 RMS= 0.98980E-03 Markov E=    -397.2587711     t=   291320.8
Qu      73689 E=     -383.4356658856 steps=  609 RMS= 0.97380E-03 Markov E=    -397.2587711     t=   291323.1
Qu      73690 E=     -386.5108222885 steps=  891 RMS= 0.62468E-03 Markov E=    -397.2587711     t=   291326.9
WARNING - Quench   73691  did not converge
Qu      73691 E=  5194512.1146566100 steps=10000 RMS=  2.2701     Markov E=    -397.2587711     t=   291382.2
Qu      73692 E=     -391.2994907696 steps=  818 RMS= 0.99278E-03 Markov E=    -397.2587711     t=   291385.6
Qu      73693 E=     -390.3674035861 steps=  661 RMS= 0.99209E-03 Markov E=    -397.2587711     t=   291388.1
Qu      73694 E=     -399.3565820262 steps=  495 RMS= 0.89835E-03 Markov E=    -397.2587711     t=   291389.8
WARNING - Quench   73695  did not converge
Qu      73695 E=   974703.8847217092 steps=10000 RMS=  2.3307     Markov E=    -399.3565820     t=   291443.6
Qu      73696 E=     -386.0218727017 steps=  735 RMS= 0.69367E-03 Markov E=    -399.3565820     t=   291446.6
Qu      73697 E=     3263.6015112930 steps=  535 RMS= 0.94745E-03 Markov E=    -399.3565820     t=   291448.5
Qu      73698 E=     -393.2102833004 steps=  835 RMS= 0.59699E-03 Markov E=    -399.3565820     t=   291452.0
Qu      73699 E=     3326.8405215445 steps=  952 RMS= 0.87978E-03 Markov E=    -399.3565820     t=   291456.1
Qu      73700 E=     -393.6474980654 steps=  632 RMS= 0.73185E-03 Markov E=    -399.3565820     t=   291458.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      73701 E=     -395.4817606749 steps=  724 RMS= 0.80437E-03 Markov E=    -399.3565820     t=   291461.3
Qu      73702 E=     -394.2956416855 steps=  762 RMS= 0.69672E-03 Markov E=    -399.3565820     t=   291464.4
Qu      73703 E=     -381.1384118235 steps=  748 RMS= 0.84316E-03 Markov E=    -399.3565820     t=   291467.4
Qu      73704 E=     -402.1242659386 steps=  819 RMS= 0.81640E-03 Markov E=    -399.3565820     t=   291470.8
Qu      73705 E=     -396.6832679075 steps=  529 RMS= 0.66176E-03 Markov E=    -402.1242659     t=   291472.7
Qu      73706 E=     -399.1749136452 steps=  479 RMS= 0.85575E-03 Markov E=    -402.1242659     t=   291474.3
Qu      73707 E=     -398.5039186745 steps=  746 RMS= 0.87068E-03 Markov E=    -399.1749136     t=   291477.2
Qu      73708 E=     -402.1241684934 steps=  423 RMS= 0.93415E-03 Markov E=    -399.1749136     t=   291478.5
Qu      73709 E=     -402.1242681327 steps=  466 RMS= 0.69346E-03 Markov E=    -402.1241685     t=   291480.0
Qu      73710 E=     -402.1242493851 steps=  470 RMS= 0.95067E-03 Markov E=    -402.1242681     t=   291481.5
Qu      73711 E=     -402.1242365767 steps=  740 RMS= 0.91352E-03 Markov E=    -402.1242494     t=   291484.5
Qu      73712 E=     -391.8709945332 steps=  615 RMS= 0.77322E-03 Markov E=    -402.1242366     t=   291486.9
Qu      73713 E=     -400.3861143264 steps=  714 RMS= 0.76900E-03 Markov E=    -402.1242366     t=   291489.7
Qu      73714 E=     -394.0961287518 steps=  830 RMS= 0.96167E-03 Markov E=    -402.1242366     t=   291493.2
Qu      73715 E=     -395.4649289246 steps=  715 RMS= 0.82813E-03 Markov E=    -402.1242366     t=   291496.0
Qu      73716 E=     -364.9771309126 steps=  615 RMS= 0.94560E-03 Markov E=    -402.1242366     t=   291498.4
Qu      73717 E=     -395.5165599620 steps=  486 RMS= 0.96137E-03 Markov E=    -402.1242366     t=   291500.0
Qu      73718 E=     1927.5804497395 steps=  799 RMS= 0.88909E-03 Markov E=    -402.1242366     t=   291503.2
Qu      73719 E=     -395.0292653261 steps=  654 RMS= 0.71701E-03 Markov E=    -402.1242366     t=   291505.7
Qu      73720 E=     3319.7872080067 steps=  871 RMS= 0.86528E-03 Markov E=    -402.1242366     t=   291509.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73721  did not converge
Qu      73721 E=   147670.8897602888 steps= 5399 RMS= 0.10036E-02 Markov E=    -402.1242366     t=   291538.9
Qu      73722 E=     -399.2469366148 steps=  735 RMS= 0.85963E-03 Markov E=    -402.1242366     t=   291541.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73723  did not converge
Qu      73723 E=   151558.0074908218 steps=  160 RMS=  15597.     Markov E=    -402.1242366     t=   291543.0
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      73724 E=     -397.4773549153 steps=  704 RMS= 0.99049E-03 Markov E=    -402.1242366     t=   291545.8
Qu      73725 E=     -397.5938690588 steps=  745 RMS= 0.92436E-03 Markov E=    -397.4773549     t=   291548.8
Qu      73726 E=     -390.0272928733 steps=  771 RMS= 0.88456E-03 Markov E=    -397.5938691     t=   291552.0
Qu      73727 E=     -377.9821376266 steps=  573 RMS= 0.78101E-03 Markov E=    -397.5938691     t=   291554.0
Qu      73728 E=     -399.7186082506 steps=  522 RMS= 0.82785E-03 Markov E=    -397.5938691     t=   291555.8
Qu      73729 E=     -395.6296165908 steps=  651 RMS= 0.76669E-03 Markov E=    -399.7186083     t=   291558.3
Qu      73730 E=     -391.4404614645 steps=  884 RMS= 0.98418E-03 Markov E=    -399.7186083     t=   291561.8
Qu      73731 E=     -387.4370215965 steps=  697 RMS= 0.95290E-03 Markov E=    -399.7186083     t=   291564.4
Qu      73732 E=     -384.4098535845 steps=  663 RMS= 0.85694E-03 Markov E=    -399.7186083     t=   291566.9
Qu      73733 E=     -399.0681054419 steps=  520 RMS= 0.92305E-03 Markov E=    -399.7186083     t=   291568.7
Qu      73734 E=     -391.6313888288 steps=  762 RMS= 0.95637E-03 Markov E=    -399.7186083     t=   291571.8
Qu      73735 E=     -399.7686693497 steps=  737 RMS= 0.87641E-03 Markov E=    -399.7186083     t=   291574.8
WARNING - Quench   73736  did not converge
Qu      73736 E=  1455805.2208898240 steps=10000 RMS= 0.13925     Markov E=    -399.7686693     t=   291629.1
Qu      73737 E=     -398.5588735872 steps=  703 RMS= 0.45884E-03 Markov E=    -399.7686693     t=   291631.9
Qu      73738 E=   147642.2817337085 steps= 4583 RMS= 0.94717E-03 Markov E=    -398.5588736     t=   291656.4
Qu      73739 E=     -398.4289448101 steps=  551 RMS= 0.76964E-03 Markov E=    -398.5588736     t=   291658.4
Qu      73740 E=     2970.5512415696 steps=  946 RMS= 0.77942E-03 Markov E=    -398.4289448     t=   291662.6
Qu      73741 E=     -385.5245758600 steps=  482 RMS= 0.94190E-03 Markov E=    -398.4289448     t=   291664.2
Qu      73742 E=     -387.7551251357 steps=  960 RMS= 0.94382E-03 Markov E=    -398.4289448     t=   291668.3
Qu      73743 E=     -395.0283632295 steps= 1032 RMS= 0.90197E-03 Markov E=    -398.4289448     t=   291672.9
Qu      73744 E=     -388.6560346104 steps=  769 RMS= 0.58459E-03 Markov E=    -398.4289448     t=   291676.0
Qu      73745 E=     -398.4288458817 steps=  490 RMS= 0.85366E-03 Markov E=    -398.4289448     t=   291677.6
Qu      73746 E=     -388.9710989721 steps=  626 RMS= 0.70301E-03 Markov E=    -398.4288459     t=   291680.0
Qu      73747 E=     -392.2968725142 steps=  717 RMS= 0.72271E-03 Markov E=    -398.4288459     t=   291682.9
Qu      73748 E=     -384.9235721464 steps=  526 RMS= 0.99320E-03 Markov E=    -398.4288459     t=   291684.7
Qu      73749 E=     -393.5129758295 steps=  657 RMS= 0.75203E-03 Markov E=    -398.4288459     t=   291687.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73750  did not converge
Qu      73750 E=     7807.8979425114 steps=  144 RMS=  19985.     Markov E=    -398.4288459     t=   291688.4
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle68.904 IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      73751 E=     -399.2472118078 steps=  699 RMS= 0.94454E-03 Markov E=    -398.4288459     t=   291691.1
WARNING - Quench   73752  did not converge
Qu      73752 E=  1031010.2217590830 steps=10000 RMS=  2.0833     Markov E=    -399.2472118     t=   291745.1
Qu      73753 E=     -389.0368549137 steps=  679 RMS= 0.93432E-03 Markov E=    -399.2472118     t=   291747.7
Qu      73754 E=     -397.4922340227 steps=  743 RMS= 0.85359E-03 Markov E=    -399.2472118     t=   291750.6
Qu      73755 E=     -376.8232120233 steps= 1116 RMS= 0.74368E-03 Markov E=    -399.2472118     t=   291755.1
Qu      73756 E=     -398.4289785484 steps= 1247 RMS= 0.87803E-03 Markov E=    -399.2472118     t=   291760.8
Qu      73757 E=     -397.6046831993 steps=  688 RMS= 0.81722E-03 Markov E=    -398.4289785     t=   291763.6
Qu      73758 E=     -393.4561594386 steps=  589 RMS= 0.74717E-03 Markov E=    -398.4289785     t=   291765.7
WARNING - Quench   73759  did not converge
Qu      73759 E=  1074708.4479373950 steps=10000 RMS=  6.3898     Markov E=    -398.4289785     t=   291819.2
Qu      73760 E=     -373.1172223246 steps=  757 RMS= 0.75761E-03 Markov E=    -398.4289785     t=   291822.1
Qu      73761 E=     -395.8645252119 steps=  869 RMS= 0.89099E-03 Markov E=    -398.4289785     t=   291825.7
Qu      73762 E=     -399.7686769796 steps=  496 RMS= 0.82909E-03 Markov E=    -398.4289785     t=   291827.4
Qu      73763 E=     -396.9909500644 steps=  710 RMS= 0.62584E-03 Markov E=    -399.7686770     t=   291830.3
Qu      73764 E=     3270.7165786063 steps=  735 RMS= 0.92238E-03 Markov E=    -399.7686770     t=   291833.3
Qu      73765 E=     -397.5078012642 steps=  437 RMS= 0.98929E-03 Markov E=    -399.7686770     t=   291834.6
Qu      73766 E=     -382.6018402886 steps=  907 RMS= 0.85007E-03 Markov E=    -399.7686770     t=   291838.6
Qu      73767 E=     -388.3298715216 steps= 1023 RMS= 0.93817E-03 Markov E=    -399.7686770     t=   291843.0
Qu      73768 E=     -397.5075211171 steps=  617 RMS= 0.98544E-03 Markov E=    -399.7686770     t=   291845.4
Qu      73769 E=     -398.3835192579 steps=  920 RMS= 0.86935E-03 Markov E=    -397.5075211     t=   291849.2
WARNING - Quench   73770  did not converge
Qu      73770 E=   966885.4295866566 steps=10000 RMS=  6.1301     Markov E=    -398.3835193     t=   291904.2
Qu      73771 E=     -399.9234828971 steps=  738 RMS= 0.95721E-03 Markov E=    -398.3835193     t=   291907.2
Qu      73772 E=     3318.3408903264 steps=  994 RMS= 0.97983E-03 Markov E=    -399.9234829     t=   291911.6
Qu      73773 E=     -379.0228987986 steps=  830 RMS= 0.81460E-03 Markov E=    -399.9234829     t=   291915.1
Qu      73774 E=     -399.2064909545 steps=  425 RMS= 0.99834E-03 Markov E=    -399.9234829     t=   291916.3
Qu      73775 E=     -395.3736883155 steps=  558 RMS= 0.63669E-03 Markov E=    -399.2064910     t=   291918.3
Qu      73776 E=     -392.4570834592 steps=  931 RMS= 0.76639E-03 Markov E=    -399.2064910     t=   291922.2
Qu      73777 E=     -396.3513356135 steps=  770 RMS= 0.92952E-03 Markov E=    -399.2064910     t=   291925.2
Qu      73778 E=     -391.0247286829 steps=  998 RMS= 0.98493E-03 Markov E=    -399.2064910     t=   291929.5
Qu      73779 E=     -396.3253760231 steps=  482 RMS= 0.93895E-03 Markov E=    -399.2064910     t=   291931.1
Qu      73780 E=     -401.0438680398 steps=  577 RMS= 0.90980E-03 Markov E=    -396.3253760     t=   291933.1
Qu      73781 E=     -373.3882459736 steps=  758 RMS= 0.82795E-03 Markov E=    -401.0438680     t=   291935.9
Qu      73782 E=     -382.3749996692 steps=  500 RMS= 0.80298E-03 Markov E=    -401.0438680     t=   291937.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73783  did not converge
Qu      73783 E=     -381.3338095858 steps=  986 RMS=  1.0907     Markov E=    -401.0438680     t=   291941.6
Qu      73784 E=     -386.0801252417 steps=  449 RMS= 0.88999E-03 Markov E=    -401.0438680     t=   291943.0
Qu      73785 E=     -388.4799646024 steps=  726 RMS= 0.79384E-03 Markov E=    -401.0438680     t=   291945.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73786  did not converge
Qu      73786 E=     -389.6461191419 steps=  987 RMS= 0.42441E-02 Markov E=    -401.0438680     t=   291950.2
Qu      73787 E=     -399.7556352816 steps=  404 RMS= 0.85028E-03 Markov E=    -401.0438680     t=   291951.4
Qu      73788 E=     -396.2477443656 steps=  574 RMS= 0.95044E-03 Markov E=    -399.7556353     t=   291953.5
Qu      73789 E=     -385.2287956575 steps=  754 RMS= 0.98866E-03 Markov E=    -399.7556353     t=   291956.5
Qu      73790 E=     -399.7644085228 steps=  646 RMS= 0.95674E-03 Markov E=    -399.7556353     t=   291958.9
Qu      73791 E=     -377.2057360775 steps=  791 RMS= 0.87403E-03 Markov E=    -399.7644085     t=   291961.9
Qu      73792 E=     -389.6462916683 steps=  958 RMS= 0.49385E-03 Markov E=    -399.7644085     t=   291965.9
Qu      73793 E=     -399.8108134097 steps=  394 RMS= 0.96860E-03 Markov E=    -399.7644085     t=   291967.1
Qu      73794 E=     -398.6773845252 steps=  481 RMS= 0.97713E-03 Markov E=    -399.8108134     t=   291968.6
Qu      73795 E=     -397.1882462387 steps=  617 RMS= 0.71374E-03 Markov E=    -398.6773845     t=   291970.9
Qu      73796 E=     -383.4098863017 steps=  666 RMS= 0.84890E-03 Markov E=    -397.1882462     t=   291973.4
Qu      73797 E=     -393.9028007129 steps=  895 RMS= 0.63297E-03 Markov E=    -397.1882462     t=   291977.1
Qu      73798 E=     -390.9540161618 steps=  704 RMS= 0.74078E-03 Markov E=    -397.1882462     t=   291979.8
Qu      73799 E=     -397.2455686710 steps=  699 RMS= 0.76415E-03 Markov E=    -397.1882462     t=   291982.6
Qu      73800 E=     -380.3706167056 steps=  836 RMS= 0.98161E-03 Markov E=    -397.2455687     t=   291986.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      73801 E=     -400.9650042236 steps=  712 RMS= 0.86780E-03 Markov E=    -397.2455687     t=   291989.1
Qu      73802 E=     -396.1961033193 steps=  685 RMS= 0.97706E-03 Markov E=    -400.9650042     t=   291991.7
Qu      73803 E=     -399.4726801345 steps=  693 RMS= 0.89905E-03 Markov E=    -400.9650042     t=   291994.3
Qu      73804 E=     -398.6798869968 steps=  571 RMS= 0.95584E-03 Markov E=    -399.4726801     t=   291996.3
Qu      73805 E=     -399.6216903539 steps=  517 RMS= 0.84391E-03 Markov E=    -399.4726801     t=   291998.2
Qu      73806 E=     -396.7340487789 steps=  735 RMS= 0.92863E-03 Markov E=    -399.6216904     t=   292001.0
Qu      73807 E=     -400.9734122520 steps=  478 RMS= 0.87104E-03 Markov E=    -399.6216904     t=   292002.6
Qu      73808 E=     -397.5050930706 steps=  812 RMS= 0.97480E-03 Markov E=    -400.9734123     t=   292005.9
Qu      73809 E=     -398.5913560129 steps=  683 RMS= 0.91082E-03 Markov E=    -400.9734123     t=   292008.7
Qu      73810 E=     -400.3398447720 steps=  480 RMS= 0.93603E-03 Markov E=    -400.9734123     t=   292010.2
Qu      73811 E=     -396.6523679845 steps=  699 RMS= 0.70401E-03 Markov E=    -400.3398448     t=   292012.9
Qu      73812 E=     -400.3398640356 steps=  428 RMS= 0.97018E-03 Markov E=    -400.3398448     t=   292014.2
Qu      73813 E=     -400.3399054567 steps=  402 RMS= 0.81037E-03 Markov E=    -400.3398640     t=   292015.4
Qu      73814 E=     -399.5409717686 steps=  551 RMS= 0.99397E-03 Markov E=    -400.3399055     t=   292017.4
Qu      73815 E=     -371.7525235589 steps=  779 RMS= 0.75365E-03 Markov E=    -399.5409718     t=   292020.6
Qu      73816 E=     -399.5409890762 steps=  592 RMS= 0.66466E-03 Markov E=    -399.5409718     t=   292022.8
Qu      73817 E=     -379.0488125409 steps=  633 RMS= 0.87854E-03 Markov E=    -399.5409891     t=   292025.2
Qu      73818 E=     2069.6070455024 steps=  628 RMS= 0.97076E-03 Markov E=    -399.5409891     t=   292027.6
Qu      73819 E=     -395.9435023144 steps=  836 RMS= 0.82114E-03 Markov E=    -399.5409891     t=   292031.0
Qu      73820 E=     -398.8599202210 steps=  440 RMS= 0.96355E-03 Markov E=    -399.5409891     t=   292032.4
Qu      73821 E=     -398.8599478662 steps=  524 RMS= 0.77382E-03 Markov E=    -398.8599202     t=   292034.2
Qu      73822 E=     -398.0756789201 steps=  677 RMS= 0.98365E-03 Markov E=    -398.8599479     t=   292036.8
WARNING - Quench   73823  did not converge
Qu      73823 E=   930713.5782915123 steps=10000 RMS= 0.18172E-01 Markov E=    -398.0756789     t=   292090.9
Qu      73824 E=     -396.2818714344 steps=  686 RMS= 0.84215E-03 Markov E=    -398.0756789     t=   292093.5
Qu      73825 E=     -392.0221236528 steps=  606 RMS= 0.83656E-03 Markov E=    -396.2818714     t=   292095.8
Qu      73826 E=     -399.0895252589 steps=  723 RMS= 0.89167E-03 Markov E=    -396.2818714     t=   292098.8
Qu      73827 E=     -398.5587657123 steps=  725 RMS= 0.88714E-03 Markov E=    -399.0895253     t=   292101.7
Qu      73828 E=     -397.5594260862 steps=  898 RMS= 0.81354E-03 Markov E=    -398.5587657     t=   292105.5
Qu      73829 E=     -396.2651664194 steps= 1146 RMS= 0.62816E-03 Markov E=    -398.5587657     t=   292110.5
Qu      73830 E=     -391.8464800557 steps=  693 RMS= 0.99443E-03 Markov E=    -398.5587657     t=   292113.3
Qu      73831 E=     -397.8774869836 steps=  579 RMS= 0.84917E-03 Markov E=    -398.5587657     t=   292115.4
Qu      73832 E=     -381.4656310916 steps=  654 RMS= 0.90454E-03 Markov E=    -398.5587657     t=   292117.9
Qu      73833 E=     -398.4638104489 steps=  590 RMS= 0.94625E-03 Markov E=    -398.5587657     t=   292120.1
Qu      73834 E=     -382.7376206629 steps=  801 RMS= 0.79921E-03 Markov E=    -398.4638104     t=   292123.3
Qu      73835 E=     -399.2536989892 steps=  481 RMS= 0.90896E-03 Markov E=    -398.4638104     t=   292124.9
Qu      73836 E=     -399.2536654288 steps=  624 RMS= 0.89723E-03 Markov E=    -399.2536990     t=   292127.3
Qu      73837 E=     -386.3099317432 steps=  848 RMS= 0.74751E-03 Markov E=    -399.2536654     t=   292130.9
Qu      73838 E=     -385.8212031526 steps=  556 RMS= 0.97287E-03 Markov E=    -399.2536654     t=   292132.8
Qu      73839 E=     -398.3238659044 steps=  562 RMS= 0.92251E-03 Markov E=    -399.2536654     t=   292134.9
Qu      73840 E=     -386.5123258684 steps=  621 RMS= 0.95538E-03 Markov E=    -399.2536654     t=   292137.1
WARNING - Quench   73841  did not converge
Qu      73841 E=   971436.0794778649 steps=10000 RMS= 0.10178     Markov E=    -399.2536654     t=   292192.5
Qu      73842 E=     -391.4672705491 steps=  680 RMS= 0.92029E-03 Markov E=    -399.2536654     t=   292195.1
Qu      73843 E=     -399.2537440781 steps=  740 RMS= 0.86756E-03 Markov E=    -399.2536654     t=   292198.1
Qu      73844 E=     -374.2097788353 steps=  679 RMS= 0.95760E-03 Markov E=    -399.2537441     t=   292200.8
Qu      73845 E=     -399.8330785549 steps=  635 RMS= 0.73390E-03 Markov E=    -399.2537441     t=   292203.3
Qu      73846 E=     -399.7186341255 steps=  515 RMS= 0.88585E-03 Markov E=    -399.8330786     t=   292205.1
Qu      73847 E=     -399.7183427185 steps=  424 RMS= 0.98263E-03 Markov E=    -399.7186341     t=   292206.3
Qu      73848 E=     -399.7031992066 steps=  775 RMS= 0.72178E-03 Markov E=    -399.7183427     t=   292209.5
Qu      73849 E=     -394.7847196159 steps=  444 RMS= 0.99661E-03 Markov E=    -399.7031992     t=   292210.9
Qu      73850 E=     -386.0012457216 steps=  675 RMS= 0.89021E-03 Markov E=    -399.7031992     t=   292213.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      73851 E=     -393.7850996878 steps=  723 RMS= 0.88263E-03 Markov E=    -399.7031992     t=   292216.3
Qu      73852 E=     -399.6020379588 steps=  473 RMS= 0.97526E-03 Markov E=    -399.7031992     t=   292217.8
Qu      73853 E=     -399.6040419433 steps=  545 RMS= 0.95978E-03 Markov E=    -399.6020380     t=   292219.8
Qu      73854 E=     -397.4780255537 steps=  719 RMS= 0.98999E-03 Markov E=    -399.6040419     t=   292222.7
Qu      73855 E=     -397.2736345905 steps=  448 RMS= 0.89164E-03 Markov E=    -399.6040419     t=   292224.1
Qu      73856 E=     -391.2926034435 steps=  588 RMS= 0.96205E-03 Markov E=    -399.6040419     t=   292226.2
Qu      73857 E=     -396.3486806027 steps=  768 RMS= 0.45839E-03 Markov E=    -399.6040419     t=   292229.3
Qu      73858 E=     -395.1755959514 steps=  575 RMS= 0.94601E-03 Markov E=    -399.6040419     t=   292231.4
Qu      73859 E=     -398.8873097068 steps=  721 RMS= 0.62987E-03 Markov E=    -399.6040419     t=   292234.0
Qu      73860 E=     -399.6019045360 steps=  378 RMS= 0.94786E-03 Markov E=    -399.6040419     t=   292235.0
Qu      73861 E=     -383.6163078649 steps=  632 RMS= 0.98825E-03 Markov E=    -399.6019045     t=   292237.1
Qu      73862 E=   147630.3399251112 steps= 4843 RMS= 0.80591E-03 Markov E=    -399.6019045     t=   292257.6
Qu      73863 E=     -393.1209538731 steps=  494 RMS= 0.98073E-03 Markov E=    -399.6019045     t=   292259.1
Qu      73864 E=     -399.6018829355 steps=  486 RMS= 0.92076E-03 Markov E=    -399.6019045     t=   292260.5
Qu      73865 E=     -399.6558392288 steps=  673 RMS= 0.93049E-03 Markov E=    -399.6018829     t=   292262.8
Qu      73866 E=     -399.6262911013 steps=  448 RMS= 0.99664E-03 Markov E=    -399.6558392     t=   292264.0
Qu      73867 E=     -400.8975363126 steps=  605 RMS= 0.97525E-03 Markov E=    -399.6262911     t=   292266.0
Qu      73868 E=     2078.1611336426 steps=  538 RMS= 0.88479E-03 Markov E=    -400.8975363     t=   292267.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73869  did not converge
Qu      73869 E=   403033.6462385408 steps= 8878 RMS= 0.50265E-02 Markov E=    -400.8975363     t=   292307.0
Qu      73870 E=     -397.4860162897 steps=  845 RMS= 0.76286E-03 Markov E=    -400.8975363     t=   292309.9
Qu      73871 E=     -395.0649308635 steps=  859 RMS= 0.87417E-03 Markov E=    -400.8975363     t=   292313.0
Qu      73872 E=     -399.5955564435 steps=  728 RMS= 0.84412E-03 Markov E=    -400.8975363     t=   292315.4
Qu      73873 E=     -399.3028017226 steps=  658 RMS= 0.99583E-03 Markov E=    -399.5955564     t=   292317.6
Qu      73874 E=     -401.0789049760 steps=  638 RMS= 0.93754E-03 Markov E=    -399.3028017     t=   292319.6
Qu      73875 E=     -398.3646812540 steps=  675 RMS= 0.79211E-03 Markov E=    -401.0789050     t=   292321.8
Qu      73876 E=     -397.1902563309 steps=  644 RMS= 0.74441E-03 Markov E=    -401.0789050     t=   292323.9
Qu      73877 E=     -398.2877950557 steps=  500 RMS= 0.65298E-03 Markov E=    -401.0789050     t=   292325.4
WARNING - Quench   73878  did not converge
Qu      73878 E=   389364.1197805568 steps=10000 RMS= 0.40021     Markov E=    -401.0789050     t=   292369.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   73879  did not converge
Qu      73879 E=   556569.7125401666 steps= 7257 RMS= 0.47577E-02 Markov E=    -401.0789050     t=   292401.5
Qu      73880 E=     -401.0789302566 steps=  560 RMS= 0.88408E-03 Markov E=    -401.0789050     t=   292403.2
Qu      73881 E=     -402.0205944818 steps=  754 RMS= 0.91386E-03 Markov E=    -401.0789303     t=   292405.8
Qu      73882 E=     -397.2642277737 steps=  961 RMS= 0.79371E-03 Markov E=    -402.0205945     t=   292409.1
Qu      73883 E=     -403.8285862257 steps=  541 RMS= 0.99036E-03 Markov E=    -402.0205945     t=   292410.8
Qu      73884 E=     -403.6946629354 steps=  714 RMS= 0.69129E-03 Markov E=    -403.8285862     t=   292413.2
WARNING - Quench   73885  did not converge
Qu      73885 E=  2207953.7598838670 steps=10000 RMS=  7.8800     Markov E=    -403.8285862     t=   292455.6
Qu      73886 E=     -399.7325310612 steps=  801 RMS= 0.80809E-03 Markov E=    -403.8285862     t=   292458.4
Qu      73887 E=     -399.9460972265 steps=  479 RMS= 0.98584E-03 Markov E=    -403.8285862     t=   292459.8
Qu      73888 E=     -395.0537201941 steps=  523 RMS= 0.84536E-03 Markov E=    -403.8285862     t=   292461.4
Qu      73889 E=     -404.2684399378 steps=  478 RMS= 0.83711E-03 Markov E=    -403.8285862     t=   292462.8
Qu      73890 E=     -403.4093510795 steps=  556 RMS= 0.97466E-03 Markov E=    -404.2684399     t=   292464.5
Qu      73891 E=     -405.1843248889 steps=  690 RMS= 0.92362E-03 Markov E=    -403.4093511     t=   292466.9
Qu      73892 E=     -397.0942646878 steps=  914 RMS= 0.96592E-03 Markov E=    -405.1843249     t=   292470.1
Qu      73893 E=     -405.1843698742 steps=  416 RMS= 0.86444E-03 Markov E=    -405.1843249     t=   292471.3
Qu      73894 E=     -387.2357571144 steps=  474 RMS= 0.91829E-03 Markov E=    -405.1843699     t=   292472.6
Qu      73895 E=     -405.1843511887 steps=  473 RMS= 0.89342E-03 Markov E=    -405.1843699     t=   292474.0
Qu      73896 E=     4575.1772787753 steps=  803 RMS= 0.87358E-03 Markov E=    -405.1843512     t=   292476.9
Qu      73897 E=     -391.7962919631 steps=  961 RMS= 0.71451E-03 Markov E=    -405.1843512     t=   292480.4
Qu      73898 E=     -404.4434421050 steps=  452 RMS= 0.98986E-03 Markov E=    -405.1843512     t=   292481.7
Qu      73899 E=     -398.4240763082 steps=  782 RMS= 0.96343E-03 Markov E=    -404.4434421     t=   292484.4
Qu      73900 E=     -400.8779909786 steps=  378 RMS= 0.79077E-03 Markov E=    -404.4434421     t=   292485.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      73901 E=     -391.8119769690 steps=  580 RMS= 0.91537E-03 Markov E=    -404.4434421     t=   292487.2
Qu      73902 E=     -404.4433944838 steps=  454 RMS= 0.98395E-03 Markov E=    -404.4434421     t=   292488.5
Qu      73903 E=     -382.0100148241 steps=  789 RMS= 0.97723E-03 Markov E=    -404.4433945     t=   292491.2
Qu      73904 E=     -404.4433690891 steps=  393 RMS= 0.97136E-03 Markov E=    -404.4433945     t=   292492.2
Qu      73905 E=     -391.7338538413 steps=  714 RMS= 0.99993E-03 Markov E=    -404.4433691     t=   292494.6
Qu      73906 E=     -405.1020737515 steps= 1341 RMS= 0.88993E-03 Markov E=    -404.4433691     t=   292499.7
Qu      73907 E=     -379.9705558522 steps=  801 RMS= 0.95151E-03 Markov E=    -405.1020738     t=   292502.1
Qu      73908 E=     -390.7582106955 steps=  509 RMS= 0.97670E-03 Markov E=    -405.1020738     t=   292503.6
Qu      73909 E=     -405.3347584657 steps=  508 RMS= 0.93113E-03 Markov E=    -405.1020738     t=   292505.1
Qu      73910 E=     -398.9848547278 steps=  769 RMS= 0.85231E-03 Markov E=    -405.3347585     t=   292507.7
Qu      73911 E=     -397.2525151885 steps=  736 RMS= 0.97900E-03 Markov E=    -405.3347585     t=   292510.2
Qu      73912 E=     -405.3347585015 steps=  405 RMS= 0.70360E-03 Markov E=    -405.3347585     t=   292511.3
Qu      73913 E=     -405.3699848381 steps=  655 RMS= 0.50654E-03 Markov E=    -405.3347585     t=   292513.5
WARNING - Quench   73914  did not converge
Qu      73914 E=  1341151.3174987700 steps=10000 RMS=  6.9026     Markov E=    -405.3699848     t=   292557.7
Qu      73915 E=     -405.3847141706 steps=  737 RMS= 0.85092E-03 Markov E=    -405.3699848     t=   292560.2
Qu      73916 E=     -387.6109412357 steps=  749 RMS= 0.91745E-03 Markov E=    -405.3847142     t=   292562.8
Qu      73917 E=     -404.9239969391 steps=  482 RMS= 0.75792E-03 Markov E=    -405.3847142     t=   292564.2
Qu      73918 E=     -403.5989774077 steps=  631 RMS= 0.80930E-03 Markov E=    -404.9239969     t=   292566.3
Qu      73919 E=     -401.9223423130 steps=  835 RMS= 0.83137E-03 Markov E=    -404.9239969     t=   292569.2
Qu      73920 E=     -403.9679453051 steps=  699 RMS= 0.77195E-03 Markov E=    -404.9239969     t=   292571.6
Qu      73921 E=     -401.0351185863 steps=  607 RMS= 0.99896E-03 Markov E=    -403.9679453     t=   292573.5
Qu      73922 E=     -399.6285502364 steps=  669 RMS= 0.85353E-03 Markov E=    -403.9679453     t=   292575.6
Qu      73923 E=     -405.2080660084 steps=  584 RMS= 0.79695E-03 Markov E=    -403.9679453     t=   292577.4
Qu      73924 E=     -402.5470522597 steps=  689 RMS= 0.70115E-03 Markov E=    -405.2080660     t=   292579.6
Qu      73925 E=     -401.3130958841 steps=  712 RMS= 0.85237E-03 Markov E=    -405.2080660     t=   292582.1
Qu      73926 E=     -405.3347302203 steps=  524 RMS= 0.98094E-03 Markov E=    -405.2080660     t=   292583.6
Qu      73927 E=     -405.3346882112 steps=  688 RMS= 0.95006E-03 Markov E=    -405.3347302     t=   292585.9
Qu      73928 E=     -375.4673462483 steps=  689 RMS= 0.86122E-03 Markov E=    -405.3346882     t=   292588.2
Qu      73929 E=     -394.1824784581 steps=  832 RMS= 0.88188E-03 Markov E=    -405.3346882     t=   292591.1
Qu      73930 E=     -402.6986309456 steps= 1061 RMS= 0.73970E-03 Markov E=    -405.3346882     t=   292595.0
Qu      73931 E=     -405.3347602377 steps=  434 RMS= 0.89465E-03 Markov E=    -405.3346882     t=   292596.2
Qu      73932 E=     -399.9220659271 steps=  822 RMS= 0.94747E-03 Markov E=    -405.3347602     t=   292599.0
Qu      73933 E=     -399.8857370151 steps=  763 RMS= 0.79655E-03 Markov E=    -405.3347602     t=   292601.6
Qu      73934 E=     -405.3347521926 steps=  551 RMS= 0.92383E-03 Markov E=    -405.3347602     t=   292603.4
Qu      73935 E=     -399.0425218720 steps=  450 RMS= 0.95211E-03 Markov E=    -405.3347522     t=   292604.6
Qu      73936 E=     -403.7247026870 steps=  711 RMS= 0.92218E-03 Markov E=    -405.3347522     t=   292607.1
Qu      73937 E=     -390.6901083281 steps=  782 RMS= 0.53528E-03 Markov E=    -405.3347522     t=   292609.7
Qu      73938 E=     -395.2708709055 steps=  757 RMS= 0.95070E-03 Markov E=    -405.3347522     t=   292612.3
Qu      73939 E=     -401.8607016309 steps=  727 RMS= 0.71543E-03 Markov E=    -405.3347522     t=   292614.8
Qu      73940 E=     -388.4209970666 steps=  896 RMS= 0.96427E-03 Markov E=    -401.8607016     t=   292617.9
Qu      73941 E=     -401.8607147286 steps=  635 RMS= 0.86875E-03 Markov E=    -401.8607016     t=   292620.0
Qu      73942 E=     -396.4037182084 steps=  753 RMS= 0.90391E-03 Markov E=    -401.8607147     t=   292622.6
Qu      73943 E=     -401.4184926840 steps=  697 RMS= 0.98577E-03 Markov E=    -401.8607147     t=   292624.9
Qu      73944 E=   145932.4676135893 steps= 4821 RMS= 0.73600E-03 Markov E=    -401.8607147     t=   292645.2
Qu      73945 E=     -400.2620678921 steps=  520 RMS= 0.92367E-03 Markov E=    -401.8607147     t=   292646.7
Qu      73946 E=     -401.8607203636 steps=  501 RMS= 0.92932E-03 Markov E=    -401.8607147     t=   292648.2
Qu      73947 E=     -382.6617433459 steps=  495 RMS= 0.89784E-03 Markov E=    -401.8607204     t=   292649.7
Qu      73948 E=     -401.8606299297 steps=  784 RMS= 0.83174E-03 Markov E=    -401.8607204     t=   292652.4
Qu      73949 E=     -401.3916693118 steps=  471 RMS= 0.79140E-03 Markov E=    -401.8606299     t=   292653.7
Qu      73950 E=     -394.8746567347 steps=  693 RMS= 0.97710E-03 Markov E=    -401.3916693     t=   292655.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      73951 E=     -399.7838339026 steps=  696 RMS= 0.97371E-03 Markov E=    -401.3916693     t=   292658.3
Qu      73952 E=     -372.2153782827 steps= 1952 RMS= 0.84582E-03 Markov E=    -401.3916693     t=   292666.3
Qu      73953 E=     -401.3916499219 steps= 1060 RMS= 0.99493E-03 Markov E=    -401.3916693     t=   292670.1
Qu      73954 E=     -399.2766933536 steps=  742 RMS= 0.96811E-03 Markov E=    -401.3916499     t=   292672.6
Qu      73955 E=     -404.4893550743 steps=  670 RMS= 0.96976E-03 Markov E=    -401.3916499     t=   292674.8
Qu      73956 E=     -398.1747776680 steps=  810 RMS= 0.85696E-03 Markov E=    -404.4893551     t=   292677.5
Qu      73957 E=     -382.8353051241 steps=  607 RMS= 0.85579E-03 Markov E=    -404.4893551     t=   292679.5
Qu      73958 E=     -401.5371626516 steps=  631 RMS= 0.86269E-03 Markov E=    -404.4893551     t=   292681.6
Qu      73959 E=     -391.0488566254 steps= 1338 RMS= 0.89786E-03 Markov E=    -404.4893551     t=   292686.8
Qu      73960 E=     -403.4335236100 steps=  617 RMS= 0.98238E-03 Markov E=    -404.4893551     t=   292688.8
Qu      73961 E=     -385.5388731326 steps=  859 RMS= 0.98320E-03 Markov E=    -404.4893551     t=   292691.4
Qu      73962 E=     -402.2070271797 steps=  474 RMS= 0.91531E-03 Markov E=    -404.4893551     t=   292692.8
Qu      73963 E=     -404.6956500381 steps= 1138 RMS= 0.66742E-03 Markov E=    -404.4893551     t=   292696.9
Qu      73964 E=     3268.4718708566 steps=  731 RMS= 0.91255E-03 Markov E=    -404.6956500     t=   292699.4
Qu      73965 E=     -394.4582887647 steps=  706 RMS= 0.97663E-03 Markov E=    -404.6956500     t=   292701.8
Qu      73966 E=     -399.6813706650 steps=  632 RMS= 0.72143E-03 Markov E=    -404.6956500     t=   292703.9
Qu      73967 E=     -371.3285378403 steps=  853 RMS= 0.60426E-03 Markov E=    -404.6956500     t=   292706.9
Qu      73968 E=     -404.6355216160 steps=  603 RMS= 0.80671E-03 Markov E=    -404.6956500     t=   292708.9
Qu      73969 E=     -404.4538992979 steps=  804 RMS= 0.98216E-03 Markov E=    -404.6956500     t=   292711.7
Qu      73970 E=     -402.4540996207 steps=  785 RMS= 0.99884E-03 Markov E=    -404.4538993     t=   292714.4
Qu      73971 E=     3280.9484293312 steps=  900 RMS= 0.59842E-03 Markov E=    -402.4540996     t=   292717.5
Qu      73972 E=     -391.3925326239 steps=  689 RMS= 0.60685E-03 Markov E=    -402.4540996     t=   292719.7
Qu      73973 E=     -402.4558388694 steps=  858 RMS= 0.88856E-03 Markov E=    -402.4540996     t=   292722.8
Qu      73974 E=     1929.2396287400 steps= 1381 RMS= 0.87991E-03 Markov E=    -402.4558389     t=   292727.6
Qu      73975 E=     -402.4539727363 steps=  437 RMS= 0.84151E-03 Markov E=    -402.4558389     t=   292728.9
Qu      73976 E=     -399.2186138276 steps= 1003 RMS= 0.88517E-03 Markov E=    -402.4539727     t=   292732.6
Qu      73977 E=     -402.4536281504 steps=  910 RMS= 0.95628E-03 Markov E=    -402.4539727     t=   292735.9
WARNING - Quench   73978  did not converge
Qu      73978 E=   600908.9162143678 steps=10000 RMS=  1.4394     Markov E=    -402.4536282     t=   292780.3
Qu      73979 E=     -387.4247626890 steps=  745 RMS= 0.95660E-03 Markov E=    -402.4536282     t=   292782.8
Qu      73980 E=     -390.7567005918 steps=  722 RMS= 0.71011E-03 Markov E=    -402.4536282     t=   292785.2
Qu      73981 E=     -403.6398128460 steps=  324 RMS= 0.97673E-03 Markov E=    -402.4536282     t=   292786.0
Qu      73982 E=     -377.7293780589 steps=  964 RMS= 0.80910E-03 Markov E=    -403.6398128     t=   292789.3
Qu      73983 E=     -396.0843670741 steps= 1399 RMS= 0.99310E-03 Markov E=    -403.6398128     t=   292794.8
Qu      73984 E=     -396.3756466377 steps=  972 RMS= 0.85806E-03 Markov E=    -403.6398128     t=   292798.1
Qu      73985 E=     -403.5570103812 steps=  668 RMS= 0.95498E-03 Markov E=    -403.6398128     t=   292800.3
Qu      73986 E=     -394.7855196219 steps=  881 RMS= 0.83612E-03 Markov E=    -403.5570104     t=   292803.3
Qu      73987 E=     -401.8195455259 steps=  907 RMS= 0.93418E-03 Markov E=    -403.5570104     t=   292806.6
Qu      73988 E=     -391.9717963639 steps=  536 RMS= 0.93503E-03 Markov E=    -403.5570104     t=   292808.3
Qu      73989 E=     -393.4158914896 steps=  897 RMS= 0.74139E-03 Markov E=    -403.5570104     t=   292811.4
Qu      73990 E=     -400.8198032156 steps=  726 RMS= 0.95009E-03 Markov E=    -403.5570104     t=   292813.9
Qu      73991 E=     -400.8232865122 steps=  718 RMS= 0.99868E-03 Markov E=    -403.5570104     t=   292816.2
Qu      73992 E=     -402.4540955244 steps=  665 RMS= 0.94047E-03 Markov E=    -403.5570104     t=   292818.4
Qu      73993 E=     -388.6552624126 steps=  685 RMS= 0.87109E-03 Markov E=    -403.5570104     t=   292820.6
Qu      73994 E=     -404.1373587879 steps=  567 RMS= 0.98122E-03 Markov E=    -403.5570104     t=   292822.4
Qu      73995 E=     -404.8552569637 steps=  552 RMS= 0.95784E-03 Markov E=    -404.1373588     t=   292824.1
Qu      73996 E=     -398.7602324644 steps=  520 RMS= 0.91816E-03 Markov E=    -404.8552570     t=   292825.6
Qu      73997 E=     -393.8188157988 steps=  653 RMS= 0.90364E-03 Markov E=    -404.8552570     t=   292827.6
Qu      73998 E=     -401.4442772635 steps=  445 RMS= 0.93721E-03 Markov E=    -404.8552570     t=   292828.9
Qu      73999 E=     -399.2371630500 steps=  644 RMS= 0.68806E-03 Markov E=    -404.8552570     t=   292831.0
Qu      74000 E=     -396.3086993990 steps=  788 RMS= 0.64655E-03 Markov E=    -404.8552570     t=   292833.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      74001 E=     -388.1324009230 steps=  822 RMS= 0.92710E-03 Markov E=    -404.8552570     t=   292836.3
Qu      74002 E=     2091.7357836322 steps=  825 RMS= 0.90146E-03 Markov E=    -404.8552570     t=   292839.2
Qu      74003 E=     -388.2832500593 steps=  629 RMS= 0.90349E-03 Markov E=    -404.8552570     t=   292841.2
Qu      74004 E=     -399.7447406640 steps=  782 RMS= 0.94277E-03 Markov E=    -404.8552570     t=   292843.8
Qu      74005 E=     -401.3217925946 steps=  530 RMS= 0.89524E-03 Markov E=    -404.8552570     t=   292845.4
Qu      74006 E=     -398.0186967927 steps=  668 RMS= 0.84349E-03 Markov E=    -404.8552570     t=   292847.6
Qu      74007 E=     -399.0358519456 steps=  606 RMS= 0.87592E-03 Markov E=    -404.8552570     t=   292849.6
Qu      74008 E=     -405.5195919050 steps=  580 RMS= 0.90582E-03 Markov E=    -404.8552570     t=   292851.3
Qu      74009 E=     -398.8448058389 steps=  763 RMS= 0.96034E-03 Markov E=    -405.5195919     t=   292854.0
Qu      74010 E=     -405.5581036920 steps=  530 RMS= 0.98484E-03 Markov E=    -405.5195919     t=   292855.5
Qu      74011 E=     -399.8199021602 steps=  640 RMS= 0.91181E-03 Markov E=    -405.5581037     t=   292857.6
Qu      74012 E=     -398.8148568239 steps= 1088 RMS= 0.98693E-03 Markov E=    -405.5581037     t=   292861.3
Qu      74013 E=     3282.2388517455 steps=  813 RMS= 0.77270E-03 Markov E=    -405.5581037     t=   292864.0
Qu      74014 E=     3311.6739365684 steps=  957 RMS= 0.45898E-03 Markov E=    -405.5581037     t=   292867.4
Qu      74015 E=     -377.0685515951 steps=  560 RMS= 0.90398E-03 Markov E=    -405.5581037     t=   292869.1
Qu      74016 E=     -403.1822717580 steps=  713 RMS= 0.91955E-03 Markov E=    -405.5581037     t=   292871.4
Qu      74017 E=     -405.5580753671 steps=  381 RMS= 0.80289E-03 Markov E=    -405.5581037     t=   292872.4
Qu      74018 E=     -384.2827663798 steps=  803 RMS= 0.98679E-03 Markov E=    -405.5580754     t=   292875.2
Qu      74019 E=     -404.7418128610 steps=  716 RMS= 0.79544E-03 Markov E=    -405.5580754     t=   292877.6
Qu      74020 E=     -394.1315706482 steps=  819 RMS= 0.49527E-03 Markov E=    -405.5580754     t=   292880.4
Qu      74021 E=     -395.9326897876 steps=  990 RMS= 0.77840E-03 Markov E=    -405.5580754     t=   292883.9
Qu      74022 E=     -405.5676325855 steps=  551 RMS= 0.96733E-03 Markov E=    -405.5580754     t=   292885.6
Qu      74023 E=     -405.5692449467 steps=  631 RMS= 0.74540E-03 Markov E=    -405.5676326     t=   292887.6
Qu      74024 E=     -405.5580669040 steps=  408 RMS= 0.80459E-03 Markov E=    -405.5692449     t=   292888.7
Qu      74025 E=     -403.6995251385 steps=  494 RMS= 0.94964E-03 Markov E=    -405.5580669     t=   292890.2
Qu      74026 E=     -405.5580933572 steps=  441 RMS= 0.76838E-03 Markov E=    -405.5580669     t=   292891.4
Qu      74027 E=     -404.4490792330 steps=  436 RMS= 0.93806E-03 Markov E=    -405.5580934     t=   292892.6
Qu      74028 E=     -402.1789611916 steps= 1010 RMS= 0.87076E-03 Markov E=    -404.4490792     t=   292896.4
Qu      74029 E=     -363.4155887927 steps=  628 RMS= 0.90770E-03 Markov E=    -404.4490792     t=   292898.3
Qu      74030 E=     -386.4109428327 steps=  753 RMS= 0.91853E-03 Markov E=    -404.4490792     t=   292900.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74031  did not converge
Qu      74031 E=     -375.3236508122 steps=  984 RMS= 0.36618E-01 Markov E=    -404.4490792     t=   292904.2
Qu      74032 E=     -404.5576928765 steps=  484 RMS= 0.93337E-03 Markov E=    -404.4490792     t=   292905.7
Qu      74033 E=     -396.5328429101 steps=  847 RMS= 0.90264E-03 Markov E=    -404.5576929     t=   292908.6
Qu      74034 E=     -404.5577029311 steps=  425 RMS= 0.94061E-03 Markov E=    -404.5576929     t=   292909.7
Qu      74035 E=     -399.1911875929 steps=  753 RMS= 0.95612E-03 Markov E=    -404.5577029     t=   292912.2
Qu      74036 E=     2974.9969178569 steps=  741 RMS= 0.90006E-03 Markov E=    -404.5577029     t=   292914.7
Qu      74037 E=     -399.8903370491 steps=  741 RMS= 0.93205E-03 Markov E=    -404.5577029     t=   292917.2
Qu      74038 E=     -393.6885348392 steps=  741 RMS= 0.69817E-03 Markov E=    -404.5577029     t=   292919.7
Qu      74039 E=     -405.4543904175 steps=  730 RMS= 0.97649E-03 Markov E=    -404.5577029     t=   292922.1
Qu      74040 E=     -405.5460455918 steps=  856 RMS= 0.80025E-03 Markov E=    -405.4543904     t=   292925.1
Qu      74041 E=     -400.0245031070 steps=  797 RMS= 0.88228E-03 Markov E=    -405.5460456     t=   292927.8
Qu      74042 E=     -394.5246013037 steps= 1148 RMS= 0.91722E-03 Markov E=    -405.5460456     t=   292932.1
Qu      74043 E=     -400.2993377729 steps=  557 RMS= 0.87393E-03 Markov E=    -405.5460456     t=   292933.8
Qu      74044 E=     -388.4428738965 steps=  815 RMS= 0.90406E-03 Markov E=    -405.5460456     t=   292936.6
Qu      74045 E=     -394.4505386525 steps=  974 RMS= 0.94385E-03 Markov E=    -405.5460456     t=   292940.1
Qu      74046 E=     3301.0562416736 steps=  471 RMS= 0.79604E-03 Markov E=    -405.5460456     t=   292941.5
Qu      74047 E=     -406.1916392123 steps=  874 RMS= 0.90192E-03 Markov E=    -405.5460456     t=   292944.6
Qu      74048 E=     -403.5643551014 steps=  752 RMS= 0.91693E-03 Markov E=    -406.1916392     t=   292947.1
Qu      74049 E=     3301.0561939822 steps=  468 RMS= 0.98859E-03 Markov E=    -406.1916392     t=   292948.5
Qu      74050 E=     -406.1780053911 steps=  461 RMS= 0.93945E-03 Markov E=    -406.1916392     t=   292949.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      74051 E=     -406.2112042866 steps=  833 RMS= 0.89843E-03 Markov E=    -406.1780054     t=   292952.7
Qu      74052 E=     -405.5581043270 steps=  564 RMS= 0.94616E-03 Markov E=    -406.2112043     t=   292954.4
Qu      74053 E=     -405.5580616370 steps=  627 RMS= 0.74100E-03 Markov E=    -405.5581043     t=   292956.5
Qu      74054 E=     -405.3528241622 steps=  696 RMS= 0.86307E-03 Markov E=    -405.5580616     t=   292958.7
Qu      74055 E=     -402.1936751348 steps=  532 RMS= 0.98293E-03 Markov E=    -405.3528242     t=   292960.3
Qu      74056 E=     -397.6199290320 steps=  510 RMS= 0.77195E-03 Markov E=    -405.3528242     t=   292961.8
Qu      74057 E=     -394.1253468814 steps=  982 RMS= 0.99185E-03 Markov E=    -405.3528242     t=   292965.1
Qu      74058 E=     -401.2524266938 steps= 1062 RMS= 0.86390E-03 Markov E=    -405.3528242     t=   292968.9
Qu      74059 E=     -397.8789765792 steps=  708 RMS= 0.94639E-03 Markov E=    -405.3528242     t=   292971.2
Qu      74060 E=     -405.2441171962 steps=  710 RMS= 0.80688E-03 Markov E=    -405.3528242     t=   292973.7
Qu      74061 E=     -398.1494782871 steps=  585 RMS= 0.95172E-03 Markov E=    -405.2441172     t=   292975.5
Qu      74062 E=     -405.2440518474 steps=  329 RMS= 0.91176E-03 Markov E=    -405.2441172     t=   292976.4
Qu      74063 E=     3269.7069416925 steps=  781 RMS= 0.97206E-03 Markov E=    -405.2440518     t=   292979.0
Qu      74064 E=     -405.5581023336 steps=  588 RMS= 0.73677E-03 Markov E=    -405.2440518     t=   292980.9
Qu      74065 E=     -395.4317282740 steps=  734 RMS= 0.89748E-03 Markov E=    -405.5581023     t=   292983.3
Qu      74066 E=     -396.6532067482 steps=  694 RMS= 0.99993E-03 Markov E=    -405.5581023     t=   292985.5
Qu      74067 E=     -406.1791327536 steps=  707 RMS= 0.80191E-03 Markov E=    -405.5581023     t=   292988.0
Qu      74068 E=     -406.1780046114 steps=  540 RMS= 0.82166E-03 Markov E=    -406.1791328     t=   292989.6
Qu      74069 E=     -405.5580986475 steps=  472 RMS= 0.99843E-03 Markov E=    -406.1780046     t=   292991.0
Qu      74070 E=     3301.0561930939 steps=  447 RMS= 0.83573E-03 Markov E=    -406.1780046     t=   292992.3
Qu      74071 E=     -401.3371845166 steps=  768 RMS= 0.81051E-03 Markov E=    -406.1780046     t=   292994.9
Qu      74072 E=     -397.4327746251 steps=  716 RMS= 0.71259E-03 Markov E=    -406.1780046     t=   292997.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74073  did not converge
Qu      74073 E=     3308.6680372385 steps=  993 RMS= 0.13747     Markov E=    -406.1780046     t=   293000.9
Qu      74074 E=     3276.6525572866 steps=  934 RMS= 0.95556E-03 Markov E=    -406.1780046     t=   293004.2
Qu      74075 E=     -404.6676605628 steps=  744 RMS= 0.77289E-03 Markov E=    -406.1780046     t=   293006.8
Qu      74076 E=     -404.1203455381 steps=  578 RMS= 0.89495E-03 Markov E=    -406.1780046     t=   293008.6
Qu      74077 E=     -405.0195420644 steps=  675 RMS= 0.98908E-03 Markov E=    -406.1780046     t=   293010.8
Qu      74078 E=     -405.2441098159 steps=  392 RMS= 0.89113E-03 Markov E=    -405.0195421     t=   293011.9
Qu      74079 E=     2789.9126654819 steps= 1426 RMS= 0.88517E-03 Markov E=    -405.2441098     t=   293017.3
Qu      74080 E=     -405.2441048111 steps=  458 RMS= 0.83846E-03 Markov E=    -405.2441098     t=   293018.6
Qu      74081 E=     -404.2444812051 steps=  717 RMS= 0.99403E-03 Markov E=    -405.2441048     t=   293020.9
Qu      74082 E=     -405.5833103957 steps=  454 RMS= 0.92657E-03 Markov E=    -405.2441048     t=   293022.2
Qu      74083 E=     -403.3036007380 steps=  468 RMS= 0.95205E-03 Markov E=    -405.5833104     t=   293023.5
Qu      74084 E=     -389.3120169839 steps=  810 RMS= 0.88814E-03 Markov E=    -405.5833104     t=   293026.3
Qu      74085 E=     -385.4154624486 steps=  649 RMS= 0.94269E-03 Markov E=    -405.5833104     t=   293028.4
Qu      74086 E=     -405.5833116108 steps=  480 RMS= 0.93055E-03 Markov E=    -405.5833104     t=   293029.9
Qu      74087 E=     -403.0349044290 steps=  535 RMS= 0.94436E-03 Markov E=    -405.5833116     t=   293031.5
Qu      74088 E=     -405.2440989219 steps=  451 RMS= 0.93369E-03 Markov E=    -405.5833116     t=   293032.8
Qu      74089 E=     -405.2440958124 steps=  567 RMS= 0.92340E-03 Markov E=    -405.2440989     t=   293034.6
Qu      74090 E=     -405.5581005315 steps=  668 RMS= 0.87448E-03 Markov E=    -405.2440958     t=   293036.8
Qu      74091 E=     3277.4021320881 steps= 1206 RMS= 0.47692E-03 Markov E=    -405.5581005     t=   293041.3
Qu      74092 E=     -405.5580822095 steps=  520 RMS= 0.99703E-03 Markov E=    -405.5581005     t=   293042.9
Qu      74093 E=     -399.7316013149 steps=  690 RMS= 0.99373E-03 Markov E=    -405.5580822     t=   293045.1
WARNING - Quench   74094  did not converge
Qu      74094 E=  1338422.8447243720 steps=10000 RMS=  4.5755     Markov E=    -405.5580822     t=   293088.1
Qu      74095 E=     -406.1782344942 steps=  605 RMS= 0.95636E-03 Markov E=    -405.5580822     t=   293090.0
Qu      74096 E=     -398.2843848211 steps=  501 RMS= 0.84055E-03 Markov E=    -406.1782345     t=   293091.5
Qu      74097 E=     -406.1779944650 steps=  397 RMS= 0.92029E-03 Markov E=    -406.1782345     t=   293092.6
Qu      74098 E=     -405.5580986900 steps=  442 RMS= 0.98000E-03 Markov E=    -406.1779945     t=   293093.8
Qu      74099 E=     -405.5582321463 steps=  494 RMS= 0.82255E-03 Markov E=    -406.1779945     t=   293095.3
Qu      74100 E=     -405.5580817991 steps=  466 RMS= 0.85483E-03 Markov E=    -405.5582321     t=   293096.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      74101 E=     -405.5580888945 steps=  479 RMS= 0.89211E-03 Markov E=    -405.5580818     t=   293098.0
Qu      74102 E=     -403.5498645648 steps=  652 RMS= 0.77857E-03 Markov E=    -405.5580889     t=   293100.2
Qu      74103 E=     -389.5840722758 steps=  474 RMS= 0.99969E-03 Markov E=    -405.5580889     t=   293101.5
Qu      74104 E=     -404.5577158382 steps=  469 RMS= 0.99644E-03 Markov E=    -405.5580889     t=   293102.9
Qu      74105 E=     -405.5162409721 steps=  699 RMS= 0.80716E-03 Markov E=    -405.5580889     t=   293105.1
Qu      74106 E=     -399.3919412355 steps=  943 RMS= 0.77160E-03 Markov E=    -405.5162410     t=   293108.2
Qu      74107 E=     -405.5581047565 steps=  452 RMS= 0.82431E-03 Markov E=    -405.5162410     t=   293109.5
Qu      74108 E=     -406.1958321504 steps=  857 RMS= 0.88827E-03 Markov E=    -405.5581048     t=   293112.6
Qu      74109 E=     -403.9092962470 steps=  415 RMS= 0.81381E-03 Markov E=    -406.1958322     t=   293113.7
Qu      74110 E=     -376.1359320904 steps= 1122 RMS= 0.98229E-03 Markov E=    -406.1958322     t=   293117.9
Qu      74111 E=     -396.4484176838 steps=  608 RMS= 0.89164E-03 Markov E=    -406.1958322     t=   293119.8
Qu      74112 E=     -400.9426542511 steps=  748 RMS= 0.80046E-03 Markov E=    -406.1958322     t=   293122.3
Qu      74113 E=     -387.6069962556 steps=  808 RMS= 0.67311E-03 Markov E=    -406.1958322     t=   293125.1
Qu      74114 E=     -404.0735840371 steps=  685 RMS= 0.91461E-03 Markov E=    -406.1958322     t=   293127.4
Qu      74115 E=     -396.6605285118 steps=  670 RMS= 0.94338E-03 Markov E=    -406.1958322     t=   293129.6
Qu      74116 E=     -403.5498708992 steps=  466 RMS= 0.93553E-03 Markov E=    -406.1958322     t=   293130.9
Qu      74117 E=     -405.2441034897 steps=  526 RMS= 0.82817E-03 Markov E=    -406.1958322     t=   293132.5
Qu      74118 E=     -393.9225395443 steps=  542 RMS= 0.58153E-03 Markov E=    -405.2441035     t=   293134.2
Qu      74119 E=     -405.2440917701 steps=  538 RMS= 0.93480E-03 Markov E=    -405.2441035     t=   293135.8
Qu      74120 E=     -405.2441179804 steps=  458 RMS= 0.85131E-03 Markov E=    -405.2440918     t=   293137.1
Qu      74121 E=     -395.8438371142 steps=  927 RMS= 0.92574E-03 Markov E=    -405.2441180     t=   293140.4
Qu      74122 E=     -406.2126448383 steps=  654 RMS= 0.87475E-03 Markov E=    -405.2441180     t=   293142.5
Qu      74123 E=     -406.1779890358 steps=  414 RMS= 0.91026E-03 Markov E=    -406.2126448     t=   293143.6
Qu      74124 E=     -403.8289723132 steps=  743 RMS= 0.83589E-03 Markov E=    -406.1779890     t=   293146.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74125  did not converge
Qu      74125 E=  4342771.9387918330 steps= 7476 RMS= 0.18867     Markov E=    -406.1779890     t=   293177.6
Qu      74126 E=     -401.6754436913 steps=  694 RMS= 0.76520E-03 Markov E=    -406.1779890     t=   293179.9
Qu      74127 E=     2972.9510122877 steps=  911 RMS= 0.71455E-03 Markov E=    -406.1779890     t=   293183.0
Qu      74128 E=     -391.8199649422 steps=  727 RMS= 0.77382E-03 Markov E=    -406.1779890     t=   293185.4
WARNING - Quench   74129  did not converge
Qu      74129 E=  1927416.5725913300 steps=10000 RMS=  5.7822     Markov E=    -406.1779890     t=   293227.2
Qu      74130 E=     -393.9552010809 steps=  819 RMS= 0.96471E-03 Markov E=    -406.1779890     t=   293229.9
Qu      74131 E=     -399.8685212356 steps=  692 RMS= 0.98916E-03 Markov E=    -406.1779890     t=   293232.2
Qu      74132 E=     -396.5656375427 steps=  584 RMS= 0.93835E-03 Markov E=    -406.1779890     t=   293234.0
WARNING - Quench   74133  did not converge
Qu      74133 E=  1496442.1401078220 steps=10000 RMS=  1.6109     Markov E=    -406.1779890     t=   293277.7
Qu      74134 E=     -395.2231923238 steps=  640 RMS= 0.86408E-03 Markov E=    -406.1779890     t=   293279.8
Qu      74135 E=     -405.2448835522 steps=  684 RMS= 0.99353E-03 Markov E=    -406.1779890     t=   293282.1
Qu      74136 E=     -402.2345380018 steps=  762 RMS= 0.98212E-03 Markov E=    -405.2448836     t=   293284.8
Qu      74137 E=     -402.0872745467 steps=  554 RMS= 0.92713E-03 Markov E=    -405.2448836     t=   293286.5
Qu      74138 E=     -385.6149176135 steps=  869 RMS= 0.49470E-03 Markov E=    -402.0872745     t=   293289.5
Qu      74139 E=     -402.7579365180 steps=  580 RMS= 0.85256E-03 Markov E=    -402.0872745     t=   293291.3
WARNING - Quench   74140  did not converge
Qu      74140 E=   602359.9780193230 steps=10000 RMS=  3.9305     Markov E=    -402.7579365     t=   293335.9
Qu      74141 E=     -402.1441009050 steps=  575 RMS= 0.97304E-03 Markov E=    -402.7579365     t=   293337.8
Qu      74142 E=     -402.1440962047 steps=  397 RMS= 0.97458E-03 Markov E=    -402.1441009     t=   293338.8
Qu      74143 E=     -395.1122489202 steps=  517 RMS= 0.69751E-03 Markov E=    -402.1440962     t=   293340.4
Qu      74144 E=     2973.8118185491 steps=  520 RMS= 0.80746E-03 Markov E=    -402.1440962     t=   293342.0
Qu      74145 E=     -400.1289836277 steps=  792 RMS= 0.68061E-03 Markov E=    -402.1440962     t=   293344.7
Qu      74146 E=     2093.0071642158 steps=  663 RMS= 0.97608E-03 Markov E=    -402.1440962     t=   293346.9
Qu      74147 E=     -400.6190353701 steps=  685 RMS= 0.74660E-03 Markov E=    -402.1440962     t=   293349.1
Qu      74148 E=     -386.2313997782 steps=  944 RMS= 0.79446E-03 Markov E=    -402.1440962     t=   293352.5
Qu      74149 E=     -387.7241507246 steps=  746 RMS= 0.99605E-03 Markov E=    -402.1440962     t=   293355.1
Qu      74150 E=     -399.5411985591 steps=  519 RMS= 0.70928E-03 Markov E=    -402.1440962     t=   293356.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      74151 E=     -402.1440769196 steps=  354 RMS= 0.76421E-03 Markov E=    -402.1440962     t=   293357.6
Qu      74152 E=     -388.0321705484 steps=  622 RMS= 0.92817E-03 Markov E=    -402.1440769     t=   293360.0
Qu      74153 E=     -402.1441089220 steps=  532 RMS= 0.62306E-03 Markov E=    -402.1440769     t=   293361.8
Qu      74154 E=     -400.1289921978 steps=  568 RMS= 0.80851E-03 Markov E=    -402.1441089     t=   293363.9
Qu      74155 E=     -400.1947983902 steps=  834 RMS= 0.98328E-03 Markov E=    -400.1289922     t=   293367.3
Qu      74156 E=     -400.2331111097 steps=  552 RMS= 0.92008E-03 Markov E=    -400.1947984     t=   293369.3
Qu      74157 E=     -404.4490856513 steps= 1059 RMS= 0.82238E-03 Markov E=    -400.2331111     t=   293374.0
Qu      74158 E=     -402.2315956345 steps=  473 RMS= 0.96283E-03 Markov E=    -404.4490857     t=   293375.5
Qu      74159 E=     -393.1549681584 steps=  555 RMS= 0.80217E-03 Markov E=    -404.4490857     t=   293377.5
Qu      74160 E=     -395.7004151730 steps=  496 RMS= 0.50296E-03 Markov E=    -404.4490857     t=   293379.2
Qu      74161 E=     -404.4636128781 steps=  610 RMS= 0.96575E-03 Markov E=    -404.4490857     t=   293381.4
Qu      74162 E=     -405.4812304650 steps=  548 RMS= 0.85183E-03 Markov E=    -404.4636129     t=   293383.4
Qu      74163 E=     -399.7834978764 steps=  512 RMS= 0.89367E-03 Markov E=    -405.4812305     t=   293385.1
Qu      74164 E=     -405.4536889301 steps=  743 RMS= 0.91302E-03 Markov E=    -405.4812305     t=   293388.0
Qu      74165 E=     -403.3307816462 steps=  575 RMS= 0.92450E-03 Markov E=    -405.4536889     t=   293390.1
Qu      74166 E=     -406.1643926428 steps=  713 RMS= 0.98644E-03 Markov E=    -405.4536889     t=   293392.9
Qu      74167 E=     -398.0966833872 steps=  637 RMS= 0.88508E-03 Markov E=    -406.1643926     t=   293395.4
Qu      74168 E=     -406.3010494675 steps=  457 RMS= 0.84052E-03 Markov E=    -406.1643926     t=   293396.8
Qu      74169 E=     -382.5506301483 steps=  746 RMS= 0.97195E-03 Markov E=    -406.3010495     t=   293399.8
Qu      74170 E=     -392.4998978591 steps=  812 RMS= 0.95891E-03 Markov E=    -406.3010495     t=   293403.3
Qu      74171 E=     -406.6102748268 steps=  653 RMS= 0.72074E-03 Markov E=    -406.3010495     t=   293405.7
Qu      74172 E=     -396.1384469959 steps=  869 RMS= 0.94421E-03 Markov E=    -406.6102748     t=   293409.2
Qu      74173 E=     -406.3837837643 steps=  738 RMS= 0.72735E-03 Markov E=    -406.6102748     t=   293412.1
Qu      74174 E=     -406.5298035379 steps=  750 RMS= 0.52361E-03 Markov E=    -406.3837838     t=   293415.1
Qu      74175 E=     -406.3010497025 steps=  543 RMS= 0.82914E-03 Markov E=    -406.5298035     t=   293417.0
Qu      74176 E=     -406.3013960650 steps=  430 RMS= 0.90635E-03 Markov E=    -406.3010497     t=   293418.4
Qu      74177 E=     -406.3010371720 steps=  463 RMS= 0.87549E-03 Markov E=    -406.3013961     t=   293419.9
Qu      74178 E=     -406.3010461637 steps=  484 RMS= 0.89649E-03 Markov E=    -406.3010372     t=   293421.5
Qu      74179 E=     -384.3002758182 steps= 1155 RMS= 0.94037E-03 Markov E=    -406.3010462     t=   293426.4
Qu      74180 E=     -404.9643476130 steps=  865 RMS= 0.82600E-03 Markov E=    -406.3010462     t=   293430.0
Qu      74181 E=     -388.3333638357 steps=  652 RMS= 0.93514E-03 Markov E=    -404.9643476     t=   293432.5
Qu      74182 E=     -401.7660129670 steps=  800 RMS= 0.93992E-03 Markov E=    -404.9643476     t=   293435.8
Qu      74183 E=     -402.0127531763 steps=  743 RMS= 0.95271E-03 Markov E=    -404.9643476     t=   293438.8
Qu      74184 E=     -398.7369006101 steps=  729 RMS= 0.98748E-03 Markov E=    -404.9643476     t=   293441.7
WARNING - Quench   74185  did not converge
Qu      74185 E=   556251.4248430901 steps=10000 RMS=  2.1900     Markov E=    -404.9643476     t=   293496.2
Qu      74186 E=     -397.9925031909 steps=  477 RMS= 0.93077E-03 Markov E=    -404.9643476     t=   293497.7
Qu      74187 E=     2973.0681396890 steps=  458 RMS= 0.82931E-03 Markov E=    -404.9643476     t=   293499.2
Qu      74188 E=     2973.3469611211 steps=  618 RMS= 0.78866E-03 Markov E=    -404.9643476     t=   293501.5
Qu      74189 E=     -386.7581872135 steps=  851 RMS= 0.60567E-03 Markov E=    -404.9643476     t=   293505.0
Qu      74190 E=     -404.9643453803 steps=  423 RMS= 0.94911E-03 Markov E=    -404.9643476     t=   293506.3
Qu      74191 E=     -398.1022053990 steps=  391 RMS= 0.96447E-03 Markov E=    -404.9643454     t=   293507.5
Qu      74192 E=     -404.9643259236 steps=  429 RMS= 0.85341E-03 Markov E=    -404.9643454     t=   293508.9
Qu      74193 E=     -401.8603147382 steps=  928 RMS= 0.85833E-03 Markov E=    -404.9643259     t=   293512.9
Qu      74194 E=     -375.6616989415 steps=  777 RMS= 0.81256E-03 Markov E=    -404.9643259     t=   293516.1
Qu      74195 E=     -406.3010487291 steps=  509 RMS= 0.94378E-03 Markov E=    -404.9643259     t=   293517.8
Qu      74196 E=     -397.2203079849 steps=  614 RMS= 0.99846E-03 Markov E=    -406.3010487     t=   293520.1
Qu      74197 E=     -399.8169449898 steps=  538 RMS= 0.94176E-03 Markov E=    -406.3010487     t=   293522.0
Qu      74198 E=     -392.5828773438 steps=  486 RMS= 0.99454E-03 Markov E=    -406.3010487     t=   293523.5
Qu      74199 E=     -406.3010500877 steps=  462 RMS= 0.89470E-03 Markov E=    -406.3010487     t=   293525.1
Qu      74200 E=     -405.5002158183 steps=  614 RMS= 0.85660E-03 Markov E=    -406.3010501     t=   293527.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      74201 E=     -405.5002084300 steps=  544 RMS= 0.95919E-03 Markov E=    -405.5002158     t=   293529.4
Qu      74202 E=     -398.8858654760 steps=  771 RMS= 0.76045E-03 Markov E=    -405.5002084     t=   293532.6
Qu      74203 E=     -395.2818250204 steps=  936 RMS= 0.97959E-03 Markov E=    -405.5002084     t=   293536.6
Qu      74204 E=     -382.6793666997 steps=  825 RMS= 0.75578E-03 Markov E=    -405.5002084     t=   293540.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74205  did not converge
Qu      74205 E=     -390.1164312653 steps=  990 RMS= 0.28979E-01 Markov E=    -405.5002084     t=   293544.5
Qu      74206 E=     -400.9328896234 steps=  646 RMS= 0.88385E-03 Markov E=    -405.5002084     t=   293547.1
Qu      74207 E=     -405.5001714336 steps=  466 RMS= 0.95906E-03 Markov E=    -405.5002084     t=   293548.6
Qu      74208 E=     -406.3010455322 steps=  447 RMS= 0.87155E-03 Markov E=    -405.5001714     t=   293550.0
Qu      74209 E=     -398.3374743263 steps=  760 RMS= 0.86965E-03 Markov E=    -406.3010455     t=   293553.1
Qu      74210 E=     2931.9566120211 steps=  991 RMS= 0.94258E-03 Markov E=    -406.3010455     t=   293557.5
Qu      74211 E=     -401.5643686100 steps=  429 RMS= 0.87133E-03 Markov E=    -406.3010455     t=   293558.8
Qu      74212 E=     -400.6881135602 steps=  704 RMS= 0.97905E-03 Markov E=    -406.3010455     t=   293561.6
Qu      74213 E=     -398.7802395925 steps=  657 RMS= 0.92018E-03 Markov E=    -406.3010455     t=   293564.1
Qu      74214 E=     -382.8763650502 steps=  490 RMS= 0.91571E-03 Markov E=    -406.3010455     t=   293565.7
Qu      74215 E=     -405.2954981980 steps=  518 RMS= 0.95952E-03 Markov E=    -406.3010455     t=   293567.5
Qu      74216 E=     -374.5775046406 steps=  920 RMS= 0.66260E-03 Markov E=    -405.2954982     t=   293571.4
Qu      74217 E=     -389.6728495425 steps=  755 RMS= 0.94341E-03 Markov E=    -405.2954982     t=   293574.4
Qu      74218 E=     -395.5582569534 steps=  649 RMS= 0.70275E-03 Markov E=    -405.2954982     t=   293576.9
Qu      74219 E=     -396.0767532401 steps= 1144 RMS= 0.77079E-03 Markov E=    -405.2954982     t=   293581.7
Qu      74220 E=     3306.2862394125 steps=  897 RMS= 0.80269E-03 Markov E=    -405.2954982     t=   293585.7
Qu      74221 E=     -401.3743613693 steps=  808 RMS= 0.91839E-03 Markov E=    -405.2954982     t=   293589.0
Qu      74222 E=     -397.4313108350 steps=  452 RMS= 0.96541E-03 Markov E=    -405.2954982     t=   293590.4
Qu      74223 E=     -405.2954716482 steps=  431 RMS= 0.99791E-03 Markov E=    -405.2954982     t=   293591.8
Qu      74224 E=     -405.2979085796 steps=  685 RMS= 0.96734E-03 Markov E=    -405.2954716     t=   293594.5
Qu      74225 E=     -405.2954863018 steps=  397 RMS= 0.96001E-03 Markov E=    -405.2979086     t=   293595.7
Qu      74226 E=     -388.2796870146 steps=  692 RMS= 0.99737E-03 Markov E=    -405.2954863     t=   293598.4
Qu      74227 E=     -395.5336299654 steps=  624 RMS= 0.90011E-03 Markov E=    -405.2954863     t=   293600.8
Qu      74228 E=     -397.3668229391 steps=  890 RMS= 0.75920E-03 Markov E=    -405.2954863     t=   293604.5
Qu      74229 E=     -405.2954456532 steps=  356 RMS= 0.96142E-03 Markov E=    -405.2954863     t=   293605.6
Qu      74230 E=     -405.6205727381 steps=  470 RMS= 0.75853E-03 Markov E=    -405.2954457     t=   293607.1
Qu      74231 E=     -402.6739197352 steps=  543 RMS= 0.74088E-03 Markov E=    -405.6205727     t=   293609.0
Qu      74232 E=     -395.4526347691 steps=  794 RMS= 0.98734E-03 Markov E=    -405.6205727     t=   293612.1
Qu      74233 E=     -381.1869443455 steps=  515 RMS= 0.81430E-03 Markov E=    -405.6205727     t=   293613.9
Qu      74234 E=     -405.6205474954 steps=  597 RMS= 0.96629E-03 Markov E=    -405.6205727     t=   293616.1
Qu      74235 E=     -394.7873463969 steps=  929 RMS= 0.51972E-03 Markov E=    -405.6205475     t=   293619.9
Qu      74236 E=     -405.1418649789 steps=  478 RMS= 0.90305E-03 Markov E=    -405.6205475     t=   293621.4
Qu      74237 E=     -402.1772475525 steps=  781 RMS= 0.84248E-03 Markov E=    -405.1418650     t=   293624.6
Qu      74238 E=     -394.0785750305 steps=  917 RMS= 0.46685E-03 Markov E=    -405.1418650     t=   293628.6
Qu      74239 E=     -404.8165477406 steps=  470 RMS= 0.83505E-03 Markov E=    -405.1418650     t=   293630.1
Qu      74240 E=     -404.8153615531 steps=  500 RMS= 0.96184E-03 Markov E=    -404.8165477     t=   293631.8
Qu      74241 E=     -404.8153684962 steps=  464 RMS= 0.74069E-03 Markov E=    -404.8153616     t=   293633.3
Qu      74242 E=     -394.2164055004 steps=  746 RMS= 0.64735E-03 Markov E=    -404.8153685     t=   293636.2
Qu      74243 E=     -377.0411471380 steps=  951 RMS= 0.90820E-03 Markov E=    -404.8153685     t=   293640.1
Qu      74244 E=     -404.8153670969 steps=  451 RMS= 0.98127E-03 Markov E=    -404.8153685     t=   293641.5
Qu      74245 E=     -399.5821949586 steps=  835 RMS= 0.85997E-03 Markov E=    -404.8153671     t=   293644.9
WARNING - Quench   74246  did not converge
Qu      74246 E=  1050177.8362764220 steps=10000 RMS= 0.48366     Markov E=    -404.8153671     t=   293699.3
Qu      74247 E=     -403.1664245572 steps=  515 RMS= 0.92755E-03 Markov E=    -404.8153671     t=   293701.1
WARNING - Quench   74248  did not converge
Qu      74248 E=   419764.3623992605 steps=10000 RMS= 0.24715     Markov E=    -403.1664246     t=   293756.0
Qu      74249 E=     -397.2779745665 steps=  571 RMS= 0.82950E-03 Markov E=    -403.1664246     t=   293758.1
Qu      74250 E=     -387.7315010421 steps=  533 RMS= 0.82099E-03 Markov E=    -403.1664246     t=   293759.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      74251 E=     2111.3875774342 steps=  850 RMS= 0.98242E-03 Markov E=    -403.1664246     t=   293763.6
Qu      74252 E=     -398.1858501361 steps=  640 RMS= 0.88504E-03 Markov E=    -403.1664246     t=   293766.0
Qu      74253 E=     -391.4963962173 steps=  505 RMS= 0.93403E-03 Markov E=    -403.1664246     t=   293767.7
Qu      74254 E=     -396.9247627794 steps=  944 RMS= 0.66668E-03 Markov E=    -403.1664246     t=   293771.8
Qu      74255 E=     -403.1663978922 steps=  428 RMS= 0.76795E-03 Markov E=    -403.1664246     t=   293773.1
Qu      74256 E=     -403.1664121361 steps=  415 RMS= 0.80238E-03 Markov E=    -403.1663979     t=   293774.3
Qu      74257 E=     -405.4284887774 steps=  597 RMS= 0.72510E-03 Markov E=    -403.1664121     t=   293776.5
Qu      74258 E=     -379.0247979650 steps=  617 RMS= 0.89663E-03 Markov E=    -405.4284888     t=   293778.8
Qu      74259 E=     -384.2355838450 steps=  806 RMS= 0.76259E-03 Markov E=    -405.4284888     t=   293782.0
Qu      74260 E=     -399.8339020840 steps=  807 RMS= 0.87361E-03 Markov E=    -405.4284888     t=   293785.4
Qu      74261 E=     2102.9519338506 steps=  499 RMS= 0.88961E-03 Markov E=    -405.4284888     t=   293787.1
Qu      74262 E=     -405.9171595994 steps=  439 RMS= 0.89000E-03 Markov E=    -405.4284888     t=   293788.5
Qu      74263 E=     -404.3008076702 steps=  893 RMS= 0.86234E-03 Markov E=    -405.9171596     t=   293792.3
Qu      74264 E=     -404.2866019401 steps=  940 RMS= 0.98868E-03 Markov E=    -405.9171596     t=   293796.3
Qu      74265 E=     -384.0947478915 steps=  733 RMS= 0.92542E-03 Markov E=    -405.9171596     t=   293799.1
WARNING - Quench   74266  did not converge
Qu      74266 E=  1799163.3195702800 steps=10000 RMS=  1.4896     Markov E=    -405.9171596     t=   293854.2
Qu      74267 E=     -403.3676379825 steps=  793 RMS= 0.57148E-03 Markov E=    -405.9171596     t=   293857.5
Qu      74268 E=     -402.6834325954 steps=  472 RMS= 0.98782E-03 Markov E=    -405.9171596     t=   293859.0
Qu      74269 E=     -396.0141824674 steps=  760 RMS= 0.90713E-03 Markov E=    -405.9171596     t=   293862.0
Qu      74270 E=     -405.9171599146 steps=  457 RMS= 0.83367E-03 Markov E=    -405.9171596     t=   293863.5
Qu      74271 E=     -406.1435790971 steps=  757 RMS= 0.97592E-03 Markov E=    -405.9171599     t=   293866.5
Qu      74272 E=     -394.6041537853 steps=  664 RMS= 0.67745E-03 Markov E=    -406.1435791     t=   293869.1
Qu      74273 E=     -393.5634851742 steps=  590 RMS= 0.91451E-03 Markov E=    -406.1435791     t=   293871.3
Qu      74274 E=     3283.5638797534 steps=  994 RMS= 0.98775E-03 Markov E=    -406.1435791     t=   293875.6
Qu      74275 E=     -403.4042159719 steps=  575 RMS= 0.98963E-03 Markov E=    -406.1435791     t=   293877.7
Qu      74276 E=     -398.5660092273 steps=  645 RMS= 0.94635E-03 Markov E=    -406.1435791     t=   293880.2
Qu      74277 E=     -393.8084778690 steps=  649 RMS= 0.88570E-03 Markov E=    -406.1435791     t=   293882.7
Qu      74278 E=     -405.9171672754 steps=  563 RMS= 0.81115E-03 Markov E=    -406.1435791     t=   293884.7
Qu      74279 E=     -401.9608951594 steps=  525 RMS= 0.83335E-03 Markov E=    -405.9171673     t=   293886.6
Qu      74280 E=     -393.5948013364 steps=  838 RMS= 0.94645E-03 Markov E=    -405.9171673     t=   293890.1
Qu      74281 E=     -406.1115603883 steps=  522 RMS= 0.78439E-03 Markov E=    -405.9171673     t=   293892.0
Qu      74282 E=     -406.0233028602 steps=  805 RMS= 0.82339E-03 Markov E=    -406.1115604     t=   293895.2
Qu      74283 E=     -392.8598881166 steps=  790 RMS= 0.78966E-03 Markov E=    -406.0233029     t=   293898.5
WARNING - Quench   74284  did not converge
Qu      74284 E=  1642246.8195500580 steps=10000 RMS=  1.7150     Markov E=    -406.0233029     t=   293953.1
Qu      74285 E=     -406.1115460530 steps=  599 RMS= 0.93783E-03 Markov E=    -406.0233029     t=   293955.4
Qu      74286 E=     -396.0116295315 steps=  416 RMS= 0.95328E-03 Markov E=    -406.1115461     t=   293956.6
Qu      74287 E=     -406.1114775479 steps=  394 RMS= 0.98101E-03 Markov E=    -406.1115461     t=   293957.8
Qu      74288 E=     -406.1115505350 steps=  665 RMS= 0.83949E-03 Markov E=    -406.1114775     t=   293960.4
Qu      74289 E=     -406.1151479555 steps=  633 RMS= 0.88213E-03 Markov E=    -406.1115505     t=   293962.8
Qu      74290 E=     -406.1144356514 steps=  659 RMS= 0.98268E-03 Markov E=    -406.1151480     t=   293965.3
Qu      74291 E=     1689.9798304601 steps=  906 RMS= 0.83671E-03 Markov E=    -406.1144357     t=   293969.2
Qu      74292 E=     -393.9773702067 steps=  745 RMS= 0.79605E-03 Markov E=    -406.1144357     t=   293972.1
Qu      74293 E=     3305.3409048860 steps=  757 RMS= 0.88680E-03 Markov E=    -406.1144357     t=   293975.1
Qu      74294 E=     -402.5936984549 steps=  689 RMS= 0.95495E-03 Markov E=    -406.1144357     t=   293977.8
WARNING - Quench   74295  did not converge
Qu      74295 E=   561004.6325782092 steps=10000 RMS=  9.5792     Markov E=    -406.1144357     t=   294033.9
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      74296 E=     -393.0939888674 steps=  487 RMS= 0.93368E-03 Markov E=    -406.1144357     t=   294035.6
Qu      74297 E=     -396.0909783830 steps=  695 RMS= 0.94803E-03 Markov E=    -406.1144357     t=   294038.3
Qu      74298 E=     -393.9082806692 steps=  466 RMS= 0.89179E-03 Markov E=    -406.1144357     t=   294039.8
Qu      74299 E=     -400.9162039294 steps=  562 RMS= 0.99187E-03 Markov E=    -406.1144357     t=   294041.9
Qu      74300 E=     -406.1115129887 steps=  320 RMS= 0.96345E-03 Markov E=    -406.1144357     t=   294042.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      74301 E=     -398.0772130991 steps=  800 RMS= 0.94734E-03 Markov E=    -406.1115130     t=   294045.9
Qu      74302 E=     -405.1874306195 steps=  776 RMS= 0.85525E-03 Markov E=    -406.1115130     t=   294049.0
Qu      74303 E=     -406.5710476721 steps=  637 RMS= 0.69172E-03 Markov E=    -405.1874306     t=   294051.5
Qu      74304 E=     -403.8258809942 steps=  816 RMS= 0.66204E-03 Markov E=    -406.5710477     t=   294054.9
Qu      74305 E=     -397.6557959031 steps=  533 RMS= 0.80802E-03 Markov E=    -403.8258810     t=   294056.8
Qu      74306 E=     -394.2004617060 steps=  559 RMS= 0.69073E-03 Markov E=    -403.8258810     t=   294058.8
Qu      74307 E=     -405.6603417015 steps=  680 RMS= 0.93664E-03 Markov E=    -403.8258810     t=   294061.5
Qu      74308 E=     -398.3245260658 steps=  814 RMS= 0.72359E-03 Markov E=    -405.6603417     t=   294064.9
Qu      74309 E=     -405.5431444011 steps=  584 RMS= 0.81729E-03 Markov E=    -405.6603417     t=   294067.0
Qu      74310 E=     -403.8255214705 steps=  797 RMS= 0.96763E-03 Markov E=    -405.5431444     t=   294070.3
Qu      74311 E=     -405.6604649762 steps=  611 RMS= 0.74852E-03 Markov E=    -405.5431444     t=   294072.7
Qu      74312 E=     -397.7480695390 steps=  668 RMS= 0.53422E-03 Markov E=    -405.6604650     t=   294075.3
Qu      74313 E=     -400.0445353956 steps=  626 RMS= 0.98205E-03 Markov E=    -405.6604650     t=   294077.7
Qu      74314 E=     -406.5710556458 steps=  462 RMS= 0.70204E-03 Markov E=    -405.6604650     t=   294079.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74315  did not converge
Qu      74315 E=   606552.1822318819 steps= 8815 RMS= 0.95510E-02 Markov E=    -406.5710556     t=   294128.3
Qu      74316 E=     -406.5710172568 steps=  374 RMS= 0.94291E-03 Markov E=    -406.5710556     t=   294129.4
Qu      74317 E=     -401.7606764092 steps=  401 RMS= 0.97992E-03 Markov E=    -406.5710173     t=   294130.6
Qu      74318 E=     -403.2611788661 steps=  631 RMS= 0.95153E-03 Markov E=    -406.5710173     t=   294132.9
Qu      74319 E=     -403.3740922195 steps=  582 RMS= 0.84280E-03 Markov E=    -403.2611789     t=   294135.1
WARNING - Quench   74320  did not converge
Qu      74320 E=   415945.8576248011 steps=10000 RMS= 0.15504E-01 Markov E=    -403.3740922     t=   294177.5
Qu      74321 E=     -394.3009524048 steps=  786 RMS= 0.66880E-03 Markov E=    -403.3740922     t=   294180.2
Qu      74322 E=     -403.3741083594 steps=  691 RMS= 0.99990E-03 Markov E=    -403.3740922     t=   294182.5
Qu      74323 E=     -403.0738129018 steps=  719 RMS= 0.71640E-03 Markov E=    -403.3741084     t=   294184.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74324  did not converge
Qu      74324 E=  4679058.4958836200 steps= 6878 RMS= 0.75857E-01 Markov E=    -403.0738129     t=   294215.3
Qu      74325 E=     -403.3741665873 steps=  525 RMS= 0.77626E-03 Markov E=    -403.0738129     t=   294216.9
Qu      74326 E=     -403.3741923532 steps=  632 RMS= 0.97970E-03 Markov E=    -403.3741666     t=   294218.9
Qu      74327 E=     -399.9574383329 steps=  617 RMS= 0.96355E-03 Markov E=    -403.3741924     t=   294220.9
Qu      74328 E=     -399.8533208844 steps=  916 RMS= 0.99677E-03 Markov E=    -399.9574383     t=   294224.2
Qu      74329 E=     -399.9575364805 steps=  415 RMS= 0.96329E-03 Markov E=    -399.8533209     t=   294225.3
Qu      74330 E=     -399.9574872465 steps=  523 RMS= 0.99527E-03 Markov E=    -399.9575365     t=   294226.9
Qu      74331 E=     -395.2820696764 steps=  794 RMS= 0.75624E-03 Markov E=    -399.9574872     t=   294229.4
Qu      74332 E=     -399.0234175767 steps=  907 RMS= 0.84598E-03 Markov E=    -399.9574872     t=   294232.6
Qu      74333 E=     -393.3629643748 steps=  672 RMS= 0.88667E-03 Markov E=    -399.0234176     t=   294234.8
Qu      74334 E=     -386.8492624323 steps=  691 RMS= 0.98750E-03 Markov E=    -399.0234176     t=   294237.0
Qu      74335 E=     1580.2934285797 steps= 1135 RMS= 0.88799E-03 Markov E=    -399.0234176     t=   294241.0
Qu      74336 E=     3317.4213126918 steps=  839 RMS= 0.76901E-03 Markov E=    -399.0234176     t=   294243.8
Qu      74337 E=     -391.3682123286 steps=  834 RMS= 0.92674E-03 Markov E=    -399.0234176     t=   294246.7
WARNING - Quench   74338  did not converge
Qu      74338 E=  1068578.9001089320 steps=10000 RMS= 0.98517     Markov E=    -399.0234176     t=   294291.4
Qu      74339 E=     -402.3112199963 steps=  608 RMS= 0.62043E-03 Markov E=    -399.0234176     t=   294293.3
Qu      74340 E=     -402.3111621656 steps=  547 RMS= 0.79445E-03 Markov E=    -402.3112200     t=   294294.9
Qu      74341 E=     -404.4569444638 steps=  532 RMS= 0.86701E-03 Markov E=    -402.3111622     t=   294296.6
Qu      74342 E=     -386.4046120087 steps= 1022 RMS= 0.80495E-03 Markov E=    -404.4569445     t=   294300.3
Qu      74343 E=     -404.4569411021 steps=  398 RMS= 0.83884E-03 Markov E=    -404.4569445     t=   294301.4
Qu      74344 E=     5471.9560766952 steps=  998 RMS= 0.76101E-03 Markov E=    -404.4569411     t=   294305.1
Qu      74345 E=     -394.8306652753 steps=  822 RMS= 0.93174E-03 Markov E=    -404.4569411     t=   294308.0
Qu      74346 E=     -403.3837140459 steps=  943 RMS= 0.98303E-03 Markov E=    -404.4569411     t=   294311.3
Qu      74347 E=     -403.9808164814 steps=  786 RMS= 0.42170E-03 Markov E=    -403.3837140     t=   294314.1
Qu      74348 E=     -402.9705108406 steps=  559 RMS= 0.96644E-03 Markov E=    -403.9808165     t=   294315.9
Qu      74349 E=     -377.8498383872 steps=  498 RMS= 0.91228E-03 Markov E=    -402.9705108     t=   294317.3
Qu      74350 E=     -399.7931007642 steps=  619 RMS= 0.79041E-03 Markov E=    -402.9705108     t=   294319.3
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      74351 E=     -398.4327570868 steps=  769 RMS= 0.86750E-03 Markov E=    -402.9705108     t=   294322.0
Qu      74352 E=     2946.6877797099 steps= 1127 RMS= 0.91486E-03 Markov E=    -402.9705108     t=   294326.2
Qu      74353 E=     -400.8269400591 steps=  784 RMS= 0.73307E-03 Markov E=    -402.9705108     t=   294329.0
Qu      74354 E=     -396.6790748716 steps=  810 RMS= 0.43705E-03 Markov E=    -400.8269401     t=   294331.8
Qu      74355 E=     -399.2247035892 steps=  541 RMS= 0.92351E-03 Markov E=    -400.8269401     t=   294333.5
Qu      74356 E=     -382.8049156535 steps=  877 RMS= 0.65647E-03 Markov E=    -399.2247036     t=   294336.6
Qu      74357 E=     -391.8795520823 steps=  659 RMS= 0.81943E-03 Markov E=    -399.2247036     t=   294338.7
Qu      74358 E=     3332.1142326767 steps=  889 RMS= 0.60893E-03 Markov E=    -399.2247036     t=   294341.8
Qu      74359 E=     2102.0189357460 steps=  752 RMS= 0.95275E-03 Markov E=    -399.2247036     t=   294344.3
Qu      74360 E=     -385.9226728039 steps=  831 RMS= 0.97349E-03 Markov E=    -399.2247036     t=   294347.2
Qu      74361 E=     -386.2504468839 steps=  712 RMS= 0.91980E-03 Markov E=    -399.2247036     t=   294349.5
Qu      74362 E=     -399.2246300552 steps=  746 RMS= 0.96996E-03 Markov E=    -399.2247036     t=   294352.1
WARNING - Quench   74363  did not converge
Qu      74363 E=   556228.7748414010 steps=10000 RMS= 0.29241     Markov E=    -399.2246301     t=   294396.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74364  did not converge
Qu      74364 E=   145928.2998329381 steps= 6345 RMS= 0.12246E-02 Markov E=    -399.2246301     t=   294423.8
Qu      74365 E=     -397.5681231632 steps=  739 RMS= 0.93327E-03 Markov E=    -399.2246301     t=   294426.4
Qu      74366 E=     -381.1874723640 steps=  710 RMS= 0.79328E-03 Markov E=    -399.2246301     t=   294428.8
Qu      74367 E=     -395.6741584959 steps=  878 RMS= 0.85263E-03 Markov E=    -399.2246301     t=   294431.9
Qu      74368 E=     -386.6609812487 steps=  738 RMS= 0.79106E-03 Markov E=    -399.2246301     t=   294434.4
Qu      74369 E=     -398.0237844822 steps=  878 RMS= 0.56380E-03 Markov E=    -399.2246301     t=   294437.4
Qu      74370 E=     -392.6725234441 steps=  846 RMS= 0.98003E-03 Markov E=    -398.0237845     t=   294440.4
Qu      74371 E=     2093.6491713068 steps=  587 RMS= 0.92204E-03 Markov E=    -398.0237845     t=   294442.3
Qu      74372 E=     -396.2480500617 steps=  731 RMS= 0.67294E-03 Markov E=    -398.0237845     t=   294444.7
Qu      74373 E=     -396.2441154269 steps=  705 RMS= 0.90506E-03 Markov E=    -396.2480501     t=   294447.1
Qu      74374 E=   146714.4743218883 steps= 4934 RMS= 0.98591E-03 Markov E=    -396.2441154     t=   294468.4
Qu      74375 E=     -395.0280607029 steps=  838 RMS= 0.89005E-03 Markov E=    -396.2441154     t=   294471.1
Qu      74376 E=     -379.4263069328 steps=  750 RMS= 0.85358E-03 Markov E=    -396.2441154     t=   294473.5
Qu      74377 E=     -394.5767184513 steps=  750 RMS= 0.78069E-03 Markov E=    -396.2441154     t=   294476.1
Qu      74378 E=     -378.4925110724 steps=  924 RMS= 0.63561E-03 Markov E=    -396.2441154     t=   294479.4
Qu      74379 E=     -390.8831382197 steps=  516 RMS= 0.91477E-03 Markov E=    -396.2441154     t=   294480.9
Qu      74380 E=     -389.2263324829 steps=  821 RMS= 0.76414E-03 Markov E=    -396.2441154     t=   294483.8
Qu      74381 E=     -396.2440593255 steps=  736 RMS= 0.76697E-03 Markov E=    -396.2441154     t=   294486.2
Qu      74382 E=     -396.2441138229 steps=  534 RMS= 0.80486E-03 Markov E=    -396.2440593     t=   294487.9
Qu      74383 E=     -393.4400927326 steps=  741 RMS= 0.72910E-03 Markov E=    -396.2441138     t=   294490.3
Qu      74384 E=     -390.2235813952 steps=  536 RMS= 0.87828E-03 Markov E=    -396.2441138     t=   294491.9
Qu      74385 E=     -392.4132403850 steps=  944 RMS= 0.90287E-03 Markov E=    -396.2441138     t=   294495.0
Qu      74386 E=     -396.2882239018 steps=  881 RMS= 0.71061E-03 Markov E=    -396.2441138     t=   294498.1
WARNING - Quench   74387  did not converge
Qu      74387 E= 19920831.6679588600 steps=10000 RMS=  28.539     Markov E=    -396.2882239     t=   294543.4
Qu      74388 E=     -398.3375376279 steps=  903 RMS= 0.75993E-03 Markov E=    -396.2882239     t=   294546.6
Qu      74389 E=     -398.7615261687 steps=  804 RMS= 0.73202E-03 Markov E=    -398.3375376     t=   294549.4
Qu      74390 E=     -394.4649890844 steps=  562 RMS= 0.88455E-03 Markov E=    -398.7615262     t=   294551.2
Qu      74391 E=     -387.6548065424 steps=  879 RMS= 0.95370E-03 Markov E=    -398.7615262     t=   294554.1
Qu      74392 E=     -397.5931735529 steps=  478 RMS= 0.98815E-03 Markov E=    -398.7615262     t=   294555.5
Qu      74393 E=     -400.3238197726 steps=  673 RMS= 0.76877E-03 Markov E=    -397.5931736     t=   294557.8
Qu      74394 E=     -399.9512288627 steps=  462 RMS= 0.96980E-03 Markov E=    -400.3238198     t=   294559.1
WARNING - Quench   74395  did not converge
Qu      74395 E=  1701179.0943714970 steps=10000 RMS=  5.1048     Markov E=    -399.9512289     t=   294603.2
Qu      74396 E=     -395.2166284850 steps=  864 RMS= 0.76874E-03 Markov E=    -399.9512289     t=   294606.3
Qu      74397 E=     -375.8071006569 steps=  730 RMS= 0.84538E-03 Markov E=    -399.9512289     t=   294608.7
Qu      74398 E=     -398.2307332798 steps=  554 RMS= 0.99276E-03 Markov E=    -399.9512289     t=   294610.4
Qu      74399 E=     -398.2306838321 steps=  519 RMS= 0.98501E-03 Markov E=    -398.2307333     t=   294611.9
Qu      74400 E=     -392.9561490521 steps=  616 RMS= 0.86468E-03 Markov E=    -398.2306838     t=   294613.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      74401 E=     -398.5525487695 steps=  680 RMS= 0.76184E-03 Markov E=    -398.2306838     t=   294616.2
Qu      74402 E=     -392.6071807250 steps=  765 RMS= 0.78672E-03 Markov E=    -398.5525488     t=   294618.7
Qu      74403 E=     -384.6904899266 steps= 1034 RMS= 0.68756E-03 Markov E=    -398.5525488     t=   294622.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74404  did not converge
Qu      74404 E=     -389.0197776449 steps=  995 RMS=  20858.     Markov E=    -398.5525488     t=   294625.8
Qu      74405 E=     -395.3872315782 steps=  508 RMS= 0.92395E-03 Markov E=    -398.5525488     t=   294627.3
Qu      74406 E=     -390.0921438676 steps=  645 RMS= 0.93122E-03 Markov E=    -398.5525488     t=   294629.4
Qu      74407 E=     -398.5526223370 steps=  556 RMS= 0.85536E-03 Markov E=    -398.5525488     t=   294631.1
Qu      74408 E=     -398.0242019734 steps=  594 RMS= 0.80012E-03 Markov E=    -398.5526223     t=   294633.0
Qu      74409 E=     -398.0241910708 steps=  425 RMS= 0.95865E-03 Markov E=    -398.0242020     t=   294634.2
Qu      74410 E=     2940.0814350920 steps=  658 RMS= 0.88925E-03 Markov E=    -398.0241911     t=   294636.3
Qu      74411 E=     -375.3388621474 steps= 1075 RMS= 0.59979E-03 Markov E=    -398.0241911     t=   294640.0
Qu      74412 E=     -378.4154031703 steps=  805 RMS= 0.91727E-03 Markov E=    -398.0241911     t=   294642.8
Qu      74413 E=     -388.0766773867 steps=  744 RMS= 0.68712E-03 Markov E=    -398.0241911     t=   294645.2
Qu      74414 E=     -398.9749476262 steps=  977 RMS= 0.84059E-03 Markov E=    -398.0241911     t=   294648.8
Qu      74415 E=     -398.5767401149 steps=  464 RMS= 0.94630E-03 Markov E=    -398.9749476     t=   294650.1
Qu      74416 E=     -381.6272284650 steps=  685 RMS= 0.84913E-03 Markov E=    -398.5767401     t=   294652.3
Qu      74417 E=     -398.3252598444 steps=  823 RMS= 0.95042E-03 Markov E=    -398.5767401     t=   294655.2
Qu      74418 E=     -397.5386819642 steps=  570 RMS= 0.99536E-03 Markov E=    -398.3252598     t=   294657.0
Qu      74419 E=     -377.8469220806 steps=  582 RMS= 0.90264E-03 Markov E=    -397.5386820     t=   294658.7
Qu      74420 E=     -378.5904047163 steps=  714 RMS= 0.95284E-03 Markov E=    -397.5386820     t=   294661.1
Qu      74421 E=     -397.3440406420 steps=  837 RMS= 0.78748E-03 Markov E=    -397.5386820     t=   294664.1
Qu      74422 E=     -396.1752137193 steps=  781 RMS= 0.92738E-03 Markov E=    -397.3440406     t=   294666.7
Qu      74423 E=     -397.1380768539 steps=  935 RMS= 0.89818E-03 Markov E=    -397.3440406     t=   294669.9
Qu      74424 E=     -398.9921341035 steps=  688 RMS= 0.88267E-03 Markov E=    -397.1380769     t=   294672.2
Qu      74425 E=     -391.1386266232 steps=  855 RMS= 0.85524E-03 Markov E=    -398.9921341     t=   294675.2
Qu      74426 E=     -392.4382098608 steps=  960 RMS= 0.75009E-03 Markov E=    -398.9921341     t=   294678.5
Qu      74427 E=     -398.9922023537 steps=  565 RMS= 0.94251E-03 Markov E=    -398.9921341     t=   294680.2
Qu      74428 E=     -398.9922053987 steps=  457 RMS= 0.90293E-03 Markov E=    -398.9922024     t=   294681.5
Qu      74429 E=     -398.9398184367 steps=  580 RMS= 0.72729E-03 Markov E=    -398.9922054     t=   294683.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74430  did not converge
Qu      74430 E=   563077.7362173627 steps= 6921 RMS= 0.44471E-01 Markov E=    -398.9922054     t=   294713.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74431  did not converge
Qu      74431 E=   600909.9912260998 steps= 7072 RMS= 0.20962E-01 Markov E=    -398.9922054     t=   294744.5
Qu      74432 E=     -381.9320463430 steps=  649 RMS= 0.67780E-03 Markov E=    -398.9922054     t=   294746.6
Qu      74433 E=     -387.9690819036 steps=  700 RMS= 0.94835E-03 Markov E=    -398.9922054     t=   294748.8
Qu      74434 E=     -376.4885766346 steps=  744 RMS= 0.77760E-03 Markov E=    -398.9922054     t=   294751.4
Qu      74435 E=     -395.6019065026 steps= 1055 RMS= 0.87710E-03 Markov E=    -398.9922054     t=   294755.3
Qu      74436 E=     -376.5721046435 steps=  968 RMS= 0.90169E-03 Markov E=    -398.9922054     t=   294758.4
Qu      74437 E=     -403.3866051638 steps=  575 RMS= 0.98380E-03 Markov E=    -398.9922054     t=   294760.2
Qu      74438 E=     -381.4504331132 steps=  716 RMS= 0.76861E-03 Markov E=    -403.3866052     t=   294762.4
Qu      74439 E=     -379.7579888447 steps=  506 RMS= 0.95050E-03 Markov E=    -403.3866052     t=   294763.9
Qu      74440 E=     -398.8144567543 steps=  488 RMS= 0.98945E-03 Markov E=    -403.3866052     t=   294765.3
Qu      74441 E=     -393.7464538083 steps=  682 RMS= 0.87282E-03 Markov E=    -403.3866052     t=   294767.5
Qu      74442 E=     3277.1278730223 steps=  847 RMS= 0.90521E-03 Markov E=    -403.3866052     t=   294770.3
Qu      74443 E=     -398.2356323970 steps=  471 RMS= 0.95235E-03 Markov E=    -403.3866052     t=   294771.6
Qu      74444 E=     -398.2751462968 steps=  728 RMS= 0.94180E-03 Markov E=    -403.3866052     t=   294774.0
Qu      74445 E=     -398.2772957190 steps=  575 RMS= 0.99258E-03 Markov E=    -398.2751463     t=   294775.7
Qu      74446 E=     -403.3766703954 steps=  660 RMS= 0.81851E-03 Markov E=    -398.2772957     t=   294777.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74447  did not converge
Qu      74447 E=   418447.2821351322 steps= 9568 RMS= 0.68581E-02 Markov E=    -403.3766704     t=   294819.6
Qu      74448 E=     -403.3766635416 steps=  507 RMS= 0.97635E-03 Markov E=    -403.3766704     t=   294821.1
Qu      74449 E=     -403.3766527582 steps=  568 RMS= 0.94790E-03 Markov E=    -403.3766635     t=   294822.8
Qu      74450 E=     -390.2018801500 steps=  718 RMS= 0.77867E-03 Markov E=    -403.3766528     t=   294825.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      74451 E=     -397.8616198573 steps=  675 RMS= 0.93908E-03 Markov E=    -403.3766528     t=   294827.2
Qu      74452 E=     -382.7811091105 steps=  720 RMS= 0.99950E-03 Markov E=    -397.8616199     t=   294829.6
Qu      74453 E=     -366.9608561254 steps=  566 RMS= 0.90984E-03 Markov E=    -397.8616199     t=   294831.3
Qu      74454 E=     -397.8057878323 steps=  420 RMS= 0.99325E-03 Markov E=    -397.8616199     t=   294832.4
Qu      74455 E=     -380.1111200322 steps=  613 RMS= 0.58616E-03 Markov E=    -397.8057878     t=   294834.3
Qu      74456 E=     -389.6096200308 steps=  660 RMS= 0.92235E-03 Markov E=    -397.8057878     t=   294836.5
Qu      74457 E=     -398.9158830406 steps=  626 RMS= 0.92827E-03 Markov E=    -397.8057878     t=   294838.5
Qu      74458 E=     -376.1819099900 steps=  644 RMS= 0.78886E-03 Markov E=    -398.9158830     t=   294840.6
Qu      74459 E=     -392.4321709662 steps=  780 RMS= 0.86619E-03 Markov E=    -398.9158830     t=   294843.2
Qu      74460 E=     -376.6955216901 steps=  763 RMS= 0.88746E-03 Markov E=    -398.9158830     t=   294845.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74461  did not converge
Qu      74461 E=     -388.1286416795 steps=  994 RMS= 0.86128E-02 Markov E=    -398.9158830     t=   294849.6
Qu      74462 E=     -393.8312057602 steps= 1098 RMS= 0.94846E-03 Markov E=    -398.9158830     t=   294853.7
Qu      74463 E=     -399.6634114949 steps=  759 RMS= 0.97714E-03 Markov E=    -398.9158830     t=   294856.2
Qu      74464 E=     -401.9930317426 steps=  808 RMS= 0.94876E-03 Markov E=    -399.6634115     t=   294859.0
Qu      74465 E=     -386.6424577548 steps=  566 RMS= 0.89563E-03 Markov E=    -401.9930317     t=   294860.8
Qu      74466 E=     -401.9110809143 steps=  887 RMS= 0.86143E-03 Markov E=    -401.9930317     t=   294863.8
Qu      74467 E=     -384.2563712806 steps=  666 RMS= 0.92141E-03 Markov E=    -401.9110809     t=   294865.9
Qu      74468 E=     -401.9652575887 steps=  634 RMS= 0.85540E-03 Markov E=    -401.9110809     t=   294867.9
Qu      74469 E=     -398.9719034506 steps=  948 RMS= 0.73411E-03 Markov E=    -401.9652576     t=   294871.3
Qu      74470 E=     -398.9717815629 steps=  751 RMS= 0.84851E-03 Markov E=    -398.9719035     t=   294873.7
Qu      74471 E=     -390.8759785064 steps= 1403 RMS= 0.68869E-03 Markov E=    -398.9717816     t=   294878.9
Qu      74472 E=     -401.0947819914 steps=  958 RMS= 0.77298E-03 Markov E=    -398.9717816     t=   294882.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74473  did not converge
Qu      74473 E=     -383.0275373685 steps=  991 RMS= 0.11349     Markov E=    -401.0947820     t=   294885.5
Qu      74474 E=     -405.1194129538 steps=  728 RMS= 0.91923E-03 Markov E=    -401.0947820     t=   294887.9
Qu      74475 E=     -398.9256827767 steps=  639 RMS= 0.85667E-03 Markov E=    -405.1194130     t=   294889.9
Qu      74476 E=     -403.2009822080 steps=  551 RMS= 0.79828E-03 Markov E=    -405.1194130     t=   294891.6
Qu      74477 E=     -399.9037113462 steps=  678 RMS= 0.99707E-03 Markov E=    -405.1194130     t=   294893.8
Qu      74478 E=     -393.4280881139 steps=  731 RMS= 0.88649E-03 Markov E=    -405.1194130     t=   294896.3
Qu      74479 E=     -395.2799497164 steps=  727 RMS= 0.90604E-03 Markov E=    -405.1194130     t=   294898.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74480  did not converge
Qu      74480 E=   431503.6936130929 steps= 5320 RMS= 0.26660E-02 Markov E=    -405.1194130     t=   294921.7
Qu      74481 E=     -368.0882719680 steps=  948 RMS= 0.87515E-03 Markov E=    -405.1194130     t=   294924.8
Qu      74482 E=     -392.3357495213 steps=  893 RMS= 0.93005E-03 Markov E=    -405.1194130     t=   294927.8
Qu      74483 E=     -394.8281433743 steps=  716 RMS= 0.90310E-03 Markov E=    -405.1194130     t=   294930.2
WARNING - Quench   74484  did not converge
Qu      74484 E=  4767018.5504245970 steps=10000 RMS=  12.711     Markov E=    -405.1194130     t=   294973.8
Qu      74485 E=     -375.1422760055 steps=  770 RMS= 0.93643E-03 Markov E=    -405.1194130     t=   294976.4
Qu      74486 E=     -394.8087905881 steps=  698 RMS= 0.84983E-03 Markov E=    -405.1194130     t=   294978.7
Qu      74487 E=     -397.0979231443 steps=  867 RMS= 0.95511E-03 Markov E=    -405.1194130     t=   294981.5
Qu      74488 E=     -378.8470147425 steps=  810 RMS= 0.83070E-03 Markov E=    -405.1194130     t=   294984.3
Qu      74489 E=     -389.3390527152 steps=  668 RMS= 0.70977E-03 Markov E=    -405.1194130     t=   294986.5
Qu      74490 E=     -405.1978694034 steps=  581 RMS= 0.92294E-03 Markov E=    -405.1194130     t=   294988.3
Qu      74491 E=     -405.1978503403 steps=  634 RMS= 0.95419E-03 Markov E=    -405.1978694     t=   294990.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74492  did not converge
Qu      74492 E=  1044791.2336106820 steps= 8267 RMS= 0.44238E-01 Markov E=    -405.1978503     t=   295024.5
Qu      74493 E=     -399.2699470445 steps=  340 RMS= 0.99814E-03 Markov E=    -405.1978503     t=   295025.4
Qu      74494 E=     -389.0413624952 steps=  677 RMS= 0.82016E-03 Markov E=    -405.1978503     t=   295027.4
Qu      74495 E=     -371.4626452715 steps=  703 RMS= 0.97734E-03 Markov E=    -405.1978503     t=   295029.8
WARNING - Quench   74496  did not converge
Qu      74496 E=  1458372.9692208140 steps=10000 RMS=  1.1201     Markov E=    -405.1978503     t=   295074.3
Qu      74497 E=     -397.5856496343 steps=  638 RMS= 0.91012E-03 Markov E=    -405.1978503     t=   295076.4
Qu      74498 E=     2972.9712851270 steps= 1135 RMS= 0.83807E-03 Markov E=    -405.1978503     t=   295080.5
Qu      74499 E=     -389.7729728379 steps=  410 RMS= 0.92655E-03 Markov E=    -405.1978503     t=   295081.6
Qu      74500 E=     -381.4470262102 steps=  674 RMS= 0.81410E-03 Markov E=    -405.1978503     t=   295083.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      74501 E=     -390.9995095238 steps=  640 RMS= 0.98900E-03 Markov E=    -405.1978503     t=   295086.0
Qu      74502 E=     -400.2100149976 steps=  654 RMS= 0.76514E-03 Markov E=    -405.1978503     t=   295088.1
Qu      74503 E=     -399.2132476432 steps=  904 RMS= 0.75663E-03 Markov E=    -405.1978503     t=   295091.2
Qu      74504 E=     -389.3363737557 steps=  590 RMS= 0.99260E-03 Markov E=    -405.1978503     t=   295093.1
Qu      74505 E=     -393.9808404696 steps=  707 RMS= 0.91397E-03 Markov E=    -405.1978503     t=   295095.3
Qu      74506 E=     -399.9037506780 steps=  736 RMS= 0.82142E-03 Markov E=    -405.1978503     t=   295097.8
Qu      74507 E=     -404.6624552399 steps=  780 RMS= 0.93023E-03 Markov E=    -405.1978503     t=   295100.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74508  did not converge
Qu      74508 E=   373937.2854653911 steps= 7840 RMS= 0.26317E-02 Markov E=    -404.6624552     t=   295134.4
Qu      74509 E=     -404.1155941787 steps=  497 RMS= 0.91117E-03 Markov E=    -404.6624552     t=   295135.8
Qu      74510 E=     -376.8849062863 steps=  731 RMS= 0.79044E-03 Markov E=    -404.1155942     t=   295138.2
Qu      74511 E=     -385.8063704545 steps=  717 RMS= 0.97847E-03 Markov E=    -404.1155942     t=   295140.4
Qu      74512 E=     -395.8650985581 steps=  478 RMS= 0.96534E-03 Markov E=    -404.1155942     t=   295141.8
Qu      74513 E=     -402.1754952794 steps=  652 RMS= 0.80673E-03 Markov E=    -404.1155942     t=   295143.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74514  did not converge
Qu      74514 E=     -395.3018338347 steps=  993 RMS= 0.76368E+10 Markov E=    -404.1155942     t=   295147.3
Qu      74515 E=     -400.9414568402 steps=  704 RMS= 0.97036E-03 Markov E=    -404.1155942     t=   295149.6
Qu      74516 E=     -405.2187769483 steps=  700 RMS= 0.93126E-03 Markov E=    -404.1155942     t=   295152.0
Qu      74517 E=     -384.0591991622 steps=  953 RMS= 0.68255E-03 Markov E=    -405.2187769     t=   295155.3
Qu      74518 E=     -379.7369643148 steps=  792 RMS= 0.99796E-03 Markov E=    -405.2187769     t=   295158.1
WARNING - Quench   74519  did not converge
Qu      74519 E=  1014335.9741923930 steps=10000 RMS= 0.91228E-01 Markov E=    -405.2187769     t=   295201.6
Qu      74520 E=     -378.0142356660 steps=  755 RMS= 0.96417E-03 Markov E=    -405.2187769     t=   295203.9
Qu      74521 E=     -398.6673022899 steps=  750 RMS= 0.60276E-03 Markov E=    -405.2187769     t=   295206.4
Qu      74522 E=     -401.3091030973 steps=  771 RMS= 0.96651E-03 Markov E=    -405.2187769     t=   295209.1
Qu      74523 E=     -405.2187859876 steps=  528 RMS= 0.97448E-03 Markov E=    -405.2187769     t=   295210.7
Qu      74524 E=     -402.8129800379 steps=  951 RMS= 0.82141E-03 Markov E=    -405.2187860     t=   295214.0
Qu      74525 E=     -401.9396378974 steps=  792 RMS= 0.62438E-03 Markov E=    -405.2187860     t=   295216.7
Qu      74526 E=     -395.5241613908 steps=  706 RMS= 0.61071E-03 Markov E=    -405.2187860     t=   295218.9
Qu      74527 E=     -395.6427131649 steps=  509 RMS= 0.99151E-03 Markov E=    -405.2187860     t=   295220.3
Qu      74528 E=     -403.0946461739 steps=  774 RMS= 0.97348E-03 Markov E=    -405.2187860     t=   295222.9
Qu      74529 E=     -404.1125605080 steps=  493 RMS= 0.84546E-03 Markov E=    -405.2187860     t=   295224.4
Qu      74530 E=     -404.1125620969 steps=  509 RMS= 0.92098E-03 Markov E=    -404.1125605     t=   295226.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74531  did not converge
Qu      74531 E=     5398.2843433230 steps=  312 RMS=  11737.     Markov E=    -404.1125621     t=   295230.0
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      74532 E=     -405.2188063341 steps=  432 RMS= 0.70231E-03 Markov E=    -404.1125621     t=   295231.2
Qu      74533 E=     -405.2188243331 steps=  521 RMS= 0.86673E-03 Markov E=    -405.2188063     t=   295232.8
Qu      74534 E=     -399.4644353198 steps=  911 RMS= 0.89046E-03 Markov E=    -405.2188243     t=   295235.8
Qu      74535 E=     -390.1428152176 steps=  850 RMS= 0.83474E-03 Markov E=    -405.2188243     t=   295238.8
Qu      74536 E=     -396.7389906511 steps=  901 RMS= 0.89730E-03 Markov E=    -405.2188243     t=   295242.0
Qu      74537 E=     -399.8706279152 steps=  548 RMS= 0.84391E-03 Markov E=    -405.2188243     t=   295243.7
Qu      74538 E=     -405.2188140167 steps=  456 RMS= 0.83622E-03 Markov E=    -405.2188243     t=   295245.1
Qu      74539 E=     -407.1484671150 steps=  475 RMS= 0.89540E-03 Markov E=    -405.2188140     t=   295246.4
Qu      74540 E=     -391.5468986392 steps= 1042 RMS= 0.42256E-03 Markov E=    -407.1484671     t=   295250.1
Qu      74541 E=     -393.0417860364 steps=  864 RMS= 0.91180E-03 Markov E=    -407.1484671     t=   295252.9
Qu      74542 E=     -400.5009493081 steps= 1173 RMS= 0.43176E-03 Markov E=    -407.1484671     t=   295257.0
Qu      74543 E=     -396.6783999958 steps=  463 RMS= 0.92069E-03 Markov E=    -407.1484671     t=   295258.3
Qu      74544 E=     -402.8855276795 steps=  699 RMS= 0.87634E-03 Markov E=    -407.1484671     t=   295260.6
Qu      74545 E=     -403.4672581833 steps=  762 RMS= 0.94063E-03 Markov E=    -407.1484671     t=   295263.1
Qu      74546 E=     -407.1466370419 steps=  603 RMS= 0.95851E-03 Markov E=    -407.1484671     t=   295265.1
Qu      74547 E=     -397.6821607925 steps=  712 RMS= 0.89833E-03 Markov E=    -407.1466370     t=   295267.5
Qu      74548 E=     -406.1167401170 steps=  562 RMS= 0.74202E-03 Markov E=    -407.1466370     t=   295269.3
Qu      74549 E=     -402.0363535383 steps=  601 RMS= 0.95831E-03 Markov E=    -406.1167401     t=   295271.2
Qu      74550 E=     -395.0045472818 steps=  832 RMS= 0.81112E-03 Markov E=    -406.1167401     t=   295274.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      74551 E=     -399.3678811832 steps=  670 RMS= 0.78795E-03 Markov E=    -406.1167401     t=   295276.2
Qu      74552 E=     -395.0860997391 steps=  877 RMS= 0.77705E-03 Markov E=    -406.1167401     t=   295279.3
Qu      74553 E=     -400.5375029864 steps= 1190 RMS= 0.72770E-03 Markov E=    -406.1167401     t=   295283.4
Qu      74554 E=     -406.0185788452 steps=  680 RMS= 0.65641E-03 Markov E=    -406.1167401     t=   295285.6
Qu      74555 E=     -398.7346276010 steps=  592 RMS= 0.57907E-03 Markov E=    -406.0185788     t=   295287.6
Qu      74556 E=     -406.1167006827 steps=  354 RMS= 0.94627E-03 Markov E=    -406.0185788     t=   295288.5
Qu      74557 E=     -406.1167519191 steps=  458 RMS= 0.70544E-03 Markov E=    -406.1167007     t=   295289.8
Qu      74558 E=     -397.1566123276 steps= 1041 RMS= 0.68341E-03 Markov E=    -406.1167519     t=   295293.5
Qu      74559 E=     -406.1167170739 steps=  449 RMS= 0.89873E-03 Markov E=    -406.1167519     t=   295294.8
Qu      74560 E=     -406.1162422501 steps=  487 RMS= 0.96469E-03 Markov E=    -406.1167171     t=   295296.2
Qu      74561 E=     -406.1167178234 steps=  471 RMS= 0.83978E-03 Markov E=    -406.1162423     t=   295297.6
Qu      74562 E=     -406.1167452946 steps=  471 RMS= 0.83009E-03 Markov E=    -406.1167178     t=   295298.9
Qu      74563 E=     -399.7268866352 steps=  524 RMS= 0.79175E-03 Markov E=    -406.1167453     t=   295300.5
Qu      74564 E=     -406.1177383490 steps=  619 RMS= 0.79394E-03 Markov E=    -406.1167453     t=   295302.5
Qu      74565 E=     -393.4583739168 steps=  654 RMS= 0.95892E-03 Markov E=    -406.1177383     t=   295304.6
Qu      74566 E=     -396.1988601385 steps=  708 RMS= 0.80973E-03 Markov E=    -406.1177383     t=   295306.9
Qu      74567 E=     -400.1525440887 steps=  825 RMS= 0.97546E-03 Markov E=    -406.1177383     t=   295309.6
Qu      74568 E=     -394.1279152075 steps=  733 RMS= 0.79998E-03 Markov E=    -406.1177383     t=   295311.9
Qu      74569 E=     -395.3399114791 steps=  747 RMS= 0.98466E-03 Markov E=    -406.1177383     t=   295314.4
Qu      74570 E=     -403.0614062560 steps=  450 RMS= 0.82324E-03 Markov E=    -406.1177383     t=   295315.7
Qu      74571 E=     -404.0355899616 steps=  448 RMS= 0.87543E-03 Markov E=    -406.1177383     t=   295317.0
Qu      74572 E=     -395.7509967561 steps=  463 RMS= 0.88150E-03 Markov E=    -406.1177383     t=   295318.3
Qu      74573 E=     -406.1167291536 steps= 1059 RMS= 0.79597E-03 Markov E=    -406.1177383     t=   295321.9
Qu      74574 E=     -402.0363095348 steps=  715 RMS= 0.92095E-03 Markov E=    -406.1167292     t=   295324.3
Qu      74575 E=     -399.7434373980 steps=  753 RMS= 0.83563E-03 Markov E=    -406.1167292     t=   295326.8
Qu      74576 E=     -405.6875528696 steps=  490 RMS= 0.91800E-03 Markov E=    -406.1167292     t=   295328.2
Qu      74577 E=     -400.1043876291 steps=  892 RMS= 0.88213E-03 Markov E=    -406.1167292     t=   295331.2
Qu      74578 E=     -399.2290883699 steps=  639 RMS= 0.92901E-03 Markov E=    -406.1167292     t=   295333.3
Qu      74579 E=     -406.0988931046 steps=  680 RMS= 0.95687E-03 Markov E=    -406.1167292     t=   295335.5
Qu      74580 E=     -401.9945189444 steps=  642 RMS= 0.98326E-03 Markov E=    -406.0988931     t=   295337.5
Qu      74581 E=     -394.5369917004 steps=  864 RMS= 0.92486E-03 Markov E=    -406.0988931     t=   295340.4
Qu      74582 E=     -406.1167487369 steps=  540 RMS= 0.89603E-03 Markov E=    -406.0988931     t=   295342.1
Qu      74583 E=     -396.3385060982 steps= 1366 RMS= 0.84416E-03 Markov E=    -406.1167487     t=   295346.9
Qu      74584 E=     -395.8595177525 steps=  721 RMS= 0.73715E-03 Markov E=    -406.1167487     t=   295349.3
Qu      74585 E=     -393.9865214977 steps=  809 RMS= 0.91636E-03 Markov E=    -406.1167487     t=   295351.9
Qu      74586 E=     -404.2185491637 steps=  427 RMS= 0.97354E-03 Markov E=    -406.1167487     t=   295353.1
Qu      74587 E=     -403.9060728635 steps=  817 RMS= 0.92509E-03 Markov E=    -404.2185492     t=   295355.9
Qu      74588 E=     -392.0863029606 steps=  741 RMS= 0.61726E-03 Markov E=    -403.9060729     t=   295358.4
Qu      74589 E=     -404.2185741835 steps=  507 RMS= 0.99813E-03 Markov E=    -403.9060729     t=   295359.9
Qu      74590 E=     -390.4859285758 steps=  770 RMS= 0.95796E-03 Markov E=    -404.2185742     t=   295362.3
Qu      74591 E=     -400.5865017424 steps=  713 RMS= 0.71129E-03 Markov E=    -404.2185742     t=   295364.7
Qu      74592 E=     -401.0597624535 steps=  715 RMS= 0.96831E-03 Markov E=    -404.2185742     t=   295367.1
Qu      74593 E=     -392.3627477107 steps=  755 RMS= 0.82206E-03 Markov E=    -404.2185742     t=   295369.5
Qu      74594 E=     -390.7103098797 steps=  928 RMS= 0.79388E-03 Markov E=    -404.2185742     t=   295372.7
Qu      74595 E=     -404.2185656354 steps=  438 RMS= 0.94258E-03 Markov E=    -404.2185742     t=   295373.9
Qu      74596 E=     -405.2463150497 steps=  703 RMS= 0.94901E-03 Markov E=    -404.2185656     t=   295376.2
Qu      74597 E=     -395.7719385259 steps= 1204 RMS= 0.89080E-03 Markov E=    -405.2463150     t=   295380.6
Qu      74598 E=     -402.3207187808 steps=  590 RMS= 0.90343E-03 Markov E=    -405.2463150     t=   295382.4
Qu      74599 E=     -395.3802337379 steps=  811 RMS= 0.69499E-03 Markov E=    -405.2463150     t=   295385.2
Qu      74600 E=     -402.3206483618 steps=  677 RMS= 0.77887E-03 Markov E=    -405.2463150     t=   295387.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      74601 E=     -405.2463616791 steps=  577 RMS= 0.94809E-03 Markov E=    -405.2463150     t=   295389.3
Qu      74602 E=     -392.8692677081 steps=  718 RMS= 0.77183E-03 Markov E=    -405.2463617     t=   295391.7
Qu      74603 E=     -403.3039701812 steps=  989 RMS= 0.94407E-03 Markov E=    -405.2463617     t=   295395.1
WARNING - Quench   74604  did not converge
Qu      74604 E=  1455799.7731968580 steps=10000 RMS= 0.31593     Markov E=    -405.2463617     t=   295436.9
Qu      74605 E=     -399.6864921200 steps=  731 RMS= 0.96470E-03 Markov E=    -405.2463617     t=   295439.3
Qu      74606 E=     -388.6954545707 steps=  709 RMS= 0.92172E-03 Markov E=    -405.2463617     t=   295441.6
Qu      74607 E=     -386.7917835227 steps=  781 RMS= 0.96747E-03 Markov E=    -405.2463617     t=   295444.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74608  did not converge
Qu      74608 E=   431101.8495150678 steps= 8321 RMS= 0.59302E-02 Markov E=    -405.2463617     t=   295479.4
Qu      74609 E=     -394.7443358432 steps=  566 RMS= 0.97817E-03 Markov E=    -405.2463617     t=   295481.1
Qu      74610 E=     -402.0874826314 steps=  667 RMS= 0.95533E-03 Markov E=    -405.2463617     t=   295483.2
Qu      74611 E=     2972.7272156531 steps=  948 RMS= 0.87158E-03 Markov E=    -405.2463617     t=   295486.6
WARNING - Quench   74612  did not converge
Qu      74612 E=  1697774.3099668620 steps=10000 RMS=  2.4559     Markov E=    -405.2463617     t=   295530.9
Qu      74613 E=     -396.0661001168 steps=  883 RMS= 0.99327E-03 Markov E=    -405.2463617     t=   295533.8
Qu      74614 E=     -401.4923455981 steps=  571 RMS= 0.84775E-03 Markov E=    -405.2463617     t=   295535.6
Qu      74615 E=     -398.3760783125 steps=  765 RMS= 0.81222E-03 Markov E=    -405.2463617     t=   295538.2
Qu      74616 E=     -403.4012335294 steps=  663 RMS= 0.79152E-03 Markov E=    -405.2463617     t=   295540.4
Qu      74617 E=     -399.5917048471 steps=  904 RMS= 0.99987E-03 Markov E=    -403.4012335     t=   295543.6
Qu      74618 E=     -392.2190371762 steps=  952 RMS= 0.74551E-03 Markov E=    -403.4012335     t=   295546.8
Qu      74619 E=     -402.1044153516 steps=  824 RMS= 0.95392E-03 Markov E=    -403.4012335     t=   295549.6
Qu      74620 E=     -400.2716642208 steps=  606 RMS= 0.90391E-03 Markov E=    -402.1044154     t=   295551.5
Qu      74621 E=     -399.4326130475 steps=  560 RMS= 0.96566E-03 Markov E=    -402.1044154     t=   295553.2
Qu      74622 E=     -396.7043188269 steps=  796 RMS= 0.95589E-03 Markov E=    -402.1044154     t=   295555.8
Qu      74623 E=     -404.2463263658 steps=  674 RMS= 0.89009E-03 Markov E=    -402.1044154     t=   295558.0
WARNING - Quench   74624  did not converge
Qu      74624 E=  1419918.8667664260 steps=10000 RMS=  4.4797     Markov E=    -404.2463264     t=   295599.7
Qu      74625 E=     -386.8771811459 steps=  905 RMS= 0.93595E-03 Markov E=    -404.2463264     t=   295602.9
Qu      74626 E=     -400.6234971564 steps=  458 RMS= 0.87849E-03 Markov E=    -404.2463264     t=   295604.2
Qu      74627 E=     -400.1454463695 steps=  770 RMS= 0.92215E-03 Markov E=    -404.2463264     t=   295606.6
Qu      74628 E=     -389.4057205441 steps=  892 RMS= 0.73828E-03 Markov E=    -404.2463264     t=   295609.5
Qu      74629 E=     -397.2030921169 steps=  728 RMS= 0.67915E-03 Markov E=    -404.2463264     t=   295611.9
Qu      74630 E=     -390.9027379043 steps=  801 RMS= 0.93435E-03 Markov E=    -404.2463264     t=   295614.7
Qu      74631 E=     3324.1324810685 steps=  870 RMS= 0.59995E-03 Markov E=    -404.2463264     t=   295617.8
Qu      74632 E=   159501.4854068030 steps= 5413 RMS= 0.97307E-03 Markov E=    -404.2463264     t=   295641.1
Qu      74633 E=     -404.4171332394 steps=  681 RMS= 0.91980E-03 Markov E=    -404.2463264     t=   295643.4
Qu      74634 E=     -399.0059998408 steps=  738 RMS= 0.93086E-03 Markov E=    -404.4171332     t=   295645.9
Qu      74635 E=     -404.4171659074 steps=  627 RMS= 0.79639E-03 Markov E=    -404.4171332     t=   295647.9
Qu      74636 E=     -403.9881535821 steps=  810 RMS= 0.85676E-03 Markov E=    -404.4171659     t=   295650.7
Qu      74637 E=     -403.0238578285 steps=  577 RMS= 0.98680E-03 Markov E=    -403.9881536     t=   295652.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74638  did not converge
Qu      74638 E=     -399.1487498146 steps=  980 RMS= 0.13323E-01 Markov E=    -403.0238578     t=   295656.2
Qu      74639 E=     -390.3604059641 steps=  760 RMS= 0.84968E-03 Markov E=    -403.0238578     t=   295658.6
Qu      74640 E=     -387.5750661367 steps= 1091 RMS= 0.89535E-03 Markov E=    -403.0238578     t=   295662.3
Qu      74641 E=     -396.1251777189 steps=  736 RMS= 0.85338E-03 Markov E=    -403.0238578     t=   295664.8
Qu      74642 E=     -399.1563958437 steps=  796 RMS= 0.75322E-03 Markov E=    -403.0238578     t=   295667.5
Qu      74643 E=     -394.7689383364 steps=  501 RMS= 0.86601E-03 Markov E=    -399.1563958     t=   295668.9
Qu      74644 E=     -392.7562262891 steps=  786 RMS= 0.80242E-03 Markov E=    -399.1563958     t=   295671.5
Qu      74645 E=     -378.0335535134 steps=  639 RMS= 0.72500E-03 Markov E=    -399.1563958     t=   295673.5
Qu      74646 E=     -394.9846008056 steps=  558 RMS= 0.93241E-03 Markov E=    -399.1563958     t=   295675.2
Qu      74647 E=     -399.1354774789 steps=  493 RMS= 0.92295E-03 Markov E=    -399.1563958     t=   295676.6
Qu      74648 E=     -386.6484922787 steps=  874 RMS= 0.98812E-03 Markov E=    -399.1354775     t=   295679.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74649  did not converge
Qu      74649 E=  1064920.1913368240 steps= 9913 RMS= 0.11929E-01 Markov E=    -399.1354775     t=   295723.0
Qu      74650 E=     -400.2403482383 steps=  917 RMS= 0.74844E-03 Markov E=    -399.1354775     t=   295726.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      74651 E=     -401.1713767028 steps=  711 RMS= 0.89374E-03 Markov E=    -400.2403482     t=   295728.7
Qu      74652 E=     -397.1862013961 steps=  576 RMS= 0.85715E-03 Markov E=    -401.1713767     t=   295730.5
Qu      74653 E=     -401.1709177787 steps=  450 RMS= 0.95406E-03 Markov E=    -401.1713767     t=   295731.8
Qu      74654 E=     -397.1862270745 steps=  713 RMS= 0.78682E-03 Markov E=    -401.1709178     t=   295734.1
Qu      74655 E=     -401.0285195681 steps=  665 RMS= 0.85785E-03 Markov E=    -401.1709178     t=   295736.2
Qu      74656 E=     -401.9067664952 steps=  940 RMS= 0.85609E-03 Markov E=    -401.0285196     t=   295739.6
Qu      74657 E=     -390.3955735972 steps=  579 RMS= 0.79900E-03 Markov E=    -401.9067665     t=   295741.4
Qu      74658 E=     -398.1756918131 steps=  665 RMS= 0.96279E-03 Markov E=    -401.9067665     t=   295743.6
Qu      74659 E=     -397.6718133794 steps=  699 RMS= 0.88448E-03 Markov E=    -401.9067665     t=   295745.9
Qu      74660 E=     -387.5924994358 steps=  905 RMS= 0.81309E-03 Markov E=    -397.6718134     t=   295748.9
Qu      74661 E=     -395.3122859668 steps=  444 RMS= 0.98939E-03 Markov E=    -397.6718134     t=   295750.1
Qu      74662 E=     -397.4743698669 steps=  841 RMS= 0.68698E-03 Markov E=    -397.6718134     t=   295753.1
Qu      74663 E=     -397.4733423755 steps=  815 RMS= 0.88448E-03 Markov E=    -397.4743699     t=   295755.8
Qu      74664 E=     -391.4833441070 steps=  499 RMS= 0.72485E-03 Markov E=    -397.4733424     t=   295757.3
Qu      74665 E=     -392.1047203751 steps=  709 RMS= 0.98589E-03 Markov E=    -397.4733424     t=   295759.5
Qu      74666 E=     -397.4743482178 steps=  737 RMS= 0.95982E-03 Markov E=    -397.4733424     t=   295762.0
Qu      74667 E=     -390.0459437567 steps=  652 RMS= 0.84061E-03 Markov E=    -397.4743482     t=   295764.1
Qu      74668 E=     -388.6222465495 steps=  692 RMS= 0.96321E-03 Markov E=    -397.4743482     t=   295766.3
Qu      74669 E=     -391.6093091323 steps=  772 RMS= 0.80460E-03 Markov E=    -397.4743482     t=   295768.9
Qu      74670 E=     -396.9849200462 steps=  802 RMS= 0.94895E-03 Markov E=    -397.4743482     t=   295771.6
Qu      74671 E=     -392.3268585032 steps=  869 RMS= 0.54797E-03 Markov E=    -396.9849200     t=   295774.5
Qu      74672 E=     3322.4674713367 steps=  804 RMS= 0.98492E-03 Markov E=    -396.9849200     t=   295777.2
Qu      74673 E=     -398.2273272888 steps=  769 RMS= 0.96801E-03 Markov E=    -396.9849200     t=   295779.9
Qu      74674 E=     -386.8137952530 steps=  614 RMS= 0.77229E-03 Markov E=    -398.2273273     t=   295781.8
Qu      74675 E=     -389.9509442673 steps=  923 RMS= 0.83614E-03 Markov E=    -398.2273273     t=   295785.1
Qu      74676 E=     -387.4426287666 steps= 1035 RMS= 0.95394E-03 Markov E=    -398.2273273     t=   295788.6
Qu      74677 E=     -398.2281609350 steps=  798 RMS= 0.66374E-03 Markov E=    -398.2273273     t=   295791.3
Qu      74678 E=     -386.3316180403 steps=  841 RMS= 0.69746E-03 Markov E=    -398.2281609     t=   295794.1
Qu      74679 E=     -390.6934488411 steps=  977 RMS= 0.66126E-03 Markov E=    -398.2281609     t=   295797.4
Qu      74680 E=     -399.3075733400 steps=  683 RMS= 0.97169E-03 Markov E=    -398.2281609     t=   295799.7
Qu      74681 E=     -395.2657956519 steps=  839 RMS= 0.70947E-03 Markov E=    -399.3075733     t=   295802.5
Qu      74682 E=     -381.9529158176 steps=  784 RMS= 0.93102E-03 Markov E=    -399.3075733     t=   295805.2
Qu      74683 E=     -393.7460572617 steps=  526 RMS= 0.93575E-03 Markov E=    -399.3075733     t=   295806.8
Qu      74684 E=     -399.4052974149 steps=  616 RMS= 0.98855E-03 Markov E=    -399.3075733     t=   295808.8
Qu      74685 E=     -397.1153276005 steps=  570 RMS= 0.99982E-03 Markov E=    -399.4052974     t=   295810.6
Qu      74686 E=     -398.7971970702 steps=  615 RMS= 0.96102E-03 Markov E=    -399.4052974     t=   295812.6
Qu      74687 E=     1930.9647344352 steps=  562 RMS= 0.93051E-03 Markov E=    -399.4052974     t=   295814.4
Qu      74688 E=     -396.4086192355 steps= 1234 RMS= 0.92666E-03 Markov E=    -399.4052974     t=   295818.8
Qu      74689 E=     -399.2804415599 steps=  652 RMS= 0.98595E-03 Markov E=    -399.4052974     t=   295820.9
Qu      74690 E=     -395.7061585046 steps=  762 RMS= 0.94123E-03 Markov E=    -399.2804416     t=   295823.5
Qu      74691 E=     -384.5536719205 steps=  527 RMS= 0.89578E-03 Markov E=    -399.2804416     t=   295825.0
Qu      74692 E=     -394.1510481214 steps=  716 RMS= 0.91248E-03 Markov E=    -399.2804416     t=   295827.4
Qu      74693 E=     -382.6780607833 steps=  729 RMS= 0.70083E-03 Markov E=    -399.2804416     t=   295829.8
Qu      74694 E=     -395.0037657416 steps=  989 RMS= 0.83453E-03 Markov E=    -399.2804416     t=   295833.3
Qu      74695 E=     -401.6125351735 steps=  568 RMS= 0.99988E-03 Markov E=    -399.2804416     t=   295835.0
Qu      74696 E=     -393.9383209463 steps=  487 RMS= 0.83555E-03 Markov E=    -401.6125352     t=   295836.4
Qu      74697 E=     -401.4869011425 steps=  684 RMS= 0.98162E-03 Markov E=    -401.6125352     t=   295838.6
Qu      74698 E=     -386.4810824273 steps=  788 RMS= 0.87928E-03 Markov E=    -401.4869011     t=   295841.1
Qu      74699 E=     -401.1707505227 steps=  760 RMS= 0.80886E-03 Markov E=    -401.4869011     t=   295843.7
Qu      74700 E=     2099.9352720857 steps=  769 RMS= 0.76421E-03 Markov E=    -401.1707505     t=   295846.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      74701 E=     -402.2899806505 steps=  702 RMS= 0.97419E-03 Markov E=    -401.1707505     t=   295848.6
Qu      74702 E=     -395.3360760487 steps=  491 RMS= 0.92677E-03 Markov E=    -402.2899807     t=   295850.0
Qu      74703 E=     -399.0533902317 steps=  665 RMS= 0.82716E-03 Markov E=    -402.2899807     t=   295852.1
Qu      74704 E=     -391.1773150487 steps=  801 RMS= 0.92384E-03 Markov E=    -402.2899807     t=   295854.8
Qu      74705 E=     -394.6278571884 steps=  641 RMS= 0.91835E-03 Markov E=    -402.2899807     t=   295856.9
Qu      74706 E=     -398.9051879901 steps=  645 RMS= 0.92157E-03 Markov E=    -402.2899807     t=   295859.0
Qu      74707 E=     -394.9587691002 steps=  772 RMS= 0.91771E-03 Markov E=    -402.2899807     t=   295861.7
Qu      74708 E=     -398.7596927299 steps=  487 RMS= 0.76408E-03 Markov E=    -402.2899807     t=   295863.1
Qu      74709 E=     -381.2241337896 steps=  701 RMS= 0.64287E-03 Markov E=    -402.2899807     t=   295865.4
Qu      74710 E=     -402.2900498548 steps=  673 RMS= 0.96292E-03 Markov E=    -402.2899807     t=   295867.6
Qu      74711 E=     -385.7462563773 steps=  782 RMS= 0.75871E-03 Markov E=    -402.2900499     t=   295870.2
Qu      74712 E=     -390.8813076669 steps=  613 RMS= 0.70652E-03 Markov E=    -402.2900499     t=   295872.2
Qu      74713 E=     -402.2900292340 steps=  525 RMS= 0.96235E-03 Markov E=    -402.2900499     t=   295873.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74714  did not converge
Qu      74714 E=   415780.3864076979 steps= 8504 RMS= 0.18439E-02 Markov E=    -402.2900292     t=   295910.1
Qu      74715 E=     -396.9301162036 steps=  712 RMS= 0.96746E-03 Markov E=    -402.2900292     t=   295912.5
Qu      74716 E=     -392.3311022757 steps=  679 RMS= 0.96221E-03 Markov E=    -402.2900292     t=   295914.7
Qu      74717 E=     -400.1009671335 steps=  810 RMS= 0.58109E-03 Markov E=    -402.2900292     t=   295917.4
Qu      74718 E=     -400.5608277050 steps=  617 RMS= 0.76145E-03 Markov E=    -400.1009671     t=   295919.3
Qu      74719 E=   150482.0207380820 steps= 4125 RMS= 0.90146E-03 Markov E=    -400.5608277     t=   295937.2
Qu      74720 E=     -395.1290151175 steps=  799 RMS= 0.63562E-03 Markov E=    -400.5608277     t=   295939.8
Qu      74721 E=     -401.1242323296 steps=  709 RMS= 0.70909E-03 Markov E=    -400.5608277     t=   295942.2
Qu      74722 E=     -384.2565776876 steps=  704 RMS= 0.93383E-03 Markov E=    -401.1242323     t=   295944.5
Qu      74723 E=     -390.3626692482 steps=  497 RMS= 0.85389E-03 Markov E=    -401.1242323     t=   295945.9
Qu      74724 E=     -401.1257039606 steps=  704 RMS= 0.60315E-03 Markov E=    -401.1242323     t=   295948.2
Qu      74725 E=     -382.3228485291 steps=  941 RMS= 0.87300E-03 Markov E=    -401.1257040     t=   295951.4
Qu      74726 E=     -389.6232168420 steps=  895 RMS= 0.87922E-03 Markov E=    -401.1257040     t=   295954.6
Qu      74727 E=     -384.3333861706 steps=  685 RMS= 0.91032E-03 Markov E=    -401.1257040     t=   295956.8
Qu      74728 E=     -389.4601685221 steps=  801 RMS= 0.85706E-03 Markov E=    -401.1257040     t=   295959.4
Qu      74729 E=     -392.0115641073 steps=  660 RMS= 0.81491E-03 Markov E=    -401.1257040     t=   295961.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74730  did not converge
Qu      74730 E=   557312.8617078224 steps= 5624 RMS= 0.58634E-02 Markov E=    -401.1257040     t=   295986.3
Qu      74731 E=     -388.3755260854 steps=  783 RMS= 0.82006E-03 Markov E=    -401.1257040     t=   295988.9
WARNING - Quench   74732  did not converge
Qu      74732 E=  2239024.1311984260 steps=10000 RMS= 0.29761     Markov E=    -401.1257040     t=   296032.7
Qu      74733 E=     -401.1242329861 steps=  584 RMS= 0.79880E-03 Markov E=    -401.1257040     t=   296034.6
Qu      74734 E=     -392.5232329291 steps=  564 RMS= 0.70362E-03 Markov E=    -401.1242330     t=   296036.3
Qu      74735 E=     -401.1247338648 steps=  661 RMS= 0.99871E-03 Markov E=    -401.1242330     t=   296038.5
Qu      74736 E=     -399.0027941494 steps=  596 RMS= 0.90489E-03 Markov E=    -401.1247339     t=   296040.3
Qu      74737 E=     -396.0064319009 steps=  490 RMS= 0.92662E-03 Markov E=    -399.0027941     t=   296041.7
Qu      74738 E=     -392.6735768754 steps=  515 RMS= 0.87826E-03 Markov E=    -399.0027941     t=   296043.2
Qu      74739 E=     -398.1344144511 steps=  584 RMS= 0.98312E-03 Markov E=    -399.0027941     t=   296045.0
Qu      74740 E=     -394.8524402763 steps=  822 RMS= 0.93441E-03 Markov E=    -398.1344145     t=   296047.6
Qu      74741 E=     -383.3298136402 steps=  822 RMS= 0.81287E-03 Markov E=    -398.1344145     t=   296050.4
Qu      74742 E=     -395.6586011430 steps=  540 RMS= 0.79582E-03 Markov E=    -398.1344145     t=   296052.0
Qu      74743 E=     -392.1792037515 steps=  968 RMS= 0.97969E-03 Markov E=    -398.1344145     t=   296055.3
Qu      74744 E=     -378.7144117396 steps= 1103 RMS= 0.90963E-03 Markov E=    -398.1344145     t=   296059.1
Qu      74745 E=     -383.2120786151 steps=  781 RMS= 0.91194E-03 Markov E=    -398.1344145     t=   296061.7
Qu      74746 E=     -398.1345539594 steps=  544 RMS= 0.95147E-03 Markov E=    -398.1344145     t=   296063.3
Qu      74747 E=     -398.1343800464 steps=  505 RMS= 0.89324E-03 Markov E=    -398.1345540     t=   296064.8
Qu      74748 E=     -384.6677388406 steps=  495 RMS= 0.98113E-03 Markov E=    -398.1343800     t=   296066.2
Qu      74749 E=     -391.4381044787 steps=  515 RMS= 0.80643E-03 Markov E=    -398.1343800     t=   296067.8
Qu      74750 E=     -393.1707633215 steps=  788 RMS= 0.97115E-03 Markov E=    -398.1343800     t=   296070.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      74751 E=     -394.7412443786 steps=  894 RMS= 0.78968E-03 Markov E=    -398.1343800     t=   296073.2
Qu      74752 E=     -376.1830521087 steps=  577 RMS= 0.68008E-03 Markov E=    -398.1343800     t=   296075.0
Qu      74753 E=     -397.1379493215 steps=  476 RMS= 0.63322E-03 Markov E=    -398.1343800     t=   296076.3
WARNING - Quench   74754  did not converge
Qu      74754 E=  2326733.3784484120 steps=10000 RMS=  14.219     Markov E=    -397.1379493     t=   296118.6
Qu      74755 E=     -397.1379513904 steps=  673 RMS= 0.63743E-03 Markov E=    -397.1379493     t=   296120.7
Qu      74756 E=     -387.7018648786 steps=  565 RMS= 0.88244E-03 Markov E=    -397.1379514     t=   296122.5
Qu      74757 E=     -394.2162803496 steps=  785 RMS= 0.97784E-03 Markov E=    -397.1379514     t=   296125.0
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74758  did not converge
Qu      74758 E=   403710.0682119022 steps= 8708 RMS= 0.77756E-02 Markov E=    -397.1379514     t=   296162.9
Qu      74759 E=     -393.6410633718 steps=  843 RMS= 0.77431E-03 Markov E=    -397.1379514     t=   296165.8
Qu      74760 E=     -388.5342615345 steps=  623 RMS= 0.71106E-03 Markov E=    -393.6410634     t=   296167.8
WARNING - Quench   74761  did not converge
Qu      74761 E=   930718.1675929338 steps=10000 RMS= 0.46414     Markov E=    -393.6410634     t=   296210.4
Qu      74762 E=     -390.7068514550 steps=  952 RMS= 0.91526E-03 Markov E=    -393.6410634     t=   296213.8
Qu      74763 E=     -390.6970202557 steps=  546 RMS= 0.95255E-03 Markov E=    -390.7068515     t=   296215.4
Qu      74764 E=     -394.6885573633 steps=  966 RMS= 0.86607E-03 Markov E=    -390.6970203     t=   296218.7
Qu      74765 E=     -390.3452840880 steps=  733 RMS= 0.96900E-03 Markov E=    -394.6885574     t=   296221.1
Qu      74766 E=     -384.1353632009 steps= 1218 RMS= 0.86540E-03 Markov E=    -394.6885574     t=   296225.3
Qu      74767 E=     -389.0826850501 steps=  782 RMS= 0.99170E-03 Markov E=    -394.6885574     t=   296228.0
Qu      74768 E=     -397.6631069483 steps=  849 RMS= 0.66248E-03 Markov E=    -394.6885574     t=   296230.9
Qu      74769 E=     -393.3687945092 steps=  682 RMS= 0.99241E-03 Markov E=    -397.6631069     t=   296233.2
Qu      74770 E=     -387.6087704566 steps= 1044 RMS= 0.95901E-03 Markov E=    -397.6631069     t=   296237.0
Qu      74771 E=     -397.0738943549 steps=  694 RMS= 0.95809E-03 Markov E=    -397.6631069     t=   296239.3
Qu      74772 E=     -392.3146696091 steps=  723 RMS= 0.89678E-03 Markov E=    -397.0738944     t=   296241.7
Qu      74773 E=     -384.2199682397 steps=  694 RMS= 0.89581E-03 Markov E=    -397.0738944     t=   296243.9
Qu      74774 E=     -394.5120103676 steps=  590 RMS= 0.81274E-03 Markov E=    -397.0738944     t=   296245.8
Qu      74775 E=     -397.0739250451 steps=  455 RMS= 0.99543E-03 Markov E=    -397.0738944     t=   296247.1
Qu      74776 E=     -390.2257379045 steps=  740 RMS= 0.73296E-03 Markov E=    -397.0739250     t=   296249.5
Qu      74777 E=     -370.9624423940 steps= 1238 RMS= 0.86457E-03 Markov E=    -397.0739250     t=   296254.1
Qu      74778 E=     -386.4271578826 steps= 1319 RMS= 0.80454E-03 Markov E=    -397.0739250     t=   296258.8
WARNING - Quench   74779  did not converge
Qu      74779 E=  1734957.8946449090 steps=10000 RMS=  2.9052     Markov E=    -397.0739250     t=   296303.2
Qu      74780 E=     -378.5065766598 steps=  759 RMS= 0.58998E-03 Markov E=    -397.0739250     t=   296305.6
WARNING - Quench   74781  did not converge
Qu      74781 E=  1010555.7357601470 steps=10000 RMS=  2.3209     Markov E=    -397.0739250     t=   296350.3
Qu      74782 E=     -386.8779177294 steps=  932 RMS= 0.75385E-03 Markov E=    -397.0739250     t=   296353.5
Qu      74783 E=     -397.0739453258 steps=  512 RMS= 0.85922E-03 Markov E=    -397.0739250     t=   296355.0
Qu      74784 E=     -383.3759752112 steps=  741 RMS= 0.75296E-03 Markov E=    -397.0739453     t=   296357.4
Qu      74785 E=     -394.0556262081 steps=  655 RMS= 0.94631E-03 Markov E=    -397.0739453     t=   296359.6
Qu      74786 E=     -386.0302367098 steps= 1764 RMS= 0.77234E-03 Markov E=    -394.0556262     t=   296366.1
Qu      74787 E=     -394.0690341256 steps=  837 RMS= 0.80218E-03 Markov E=    -394.0556262     t=   296369.1
Qu      74788 E=     -384.1584949054 steps=  785 RMS= 0.86681E-03 Markov E=    -394.0690341     t=   296371.8
Qu      74789 E=     -395.2966004191 steps=  683 RMS= 0.95040E-03 Markov E=    -394.0690341     t=   296374.1
Qu      74790 E=     -394.6516096132 steps=  940 RMS= 0.90629E-03 Markov E=    -395.2966004     t=   296377.4
Qu      74791 E=     -395.9042613050 steps=  613 RMS= 0.48301E-03 Markov E=    -394.6516096     t=   296379.4
Qu      74792 E=     -392.4697060665 steps=  872 RMS= 0.97527E-03 Markov E=    -395.9042613     t=   296382.5
Qu      74793 E=     -389.0798171668 steps=  931 RMS= 0.97515E-03 Markov E=    -395.9042613     t=   296385.8
Qu      74794 E=     -383.4095906235 steps=  799 RMS= 0.81260E-03 Markov E=    -395.9042613     t=   296388.6
Qu      74795 E=     -395.5958438941 steps=  533 RMS= 0.95847E-03 Markov E=    -395.9042613     t=   296390.2
Qu      74796 E=     -395.5961015727 steps=  727 RMS= 0.89239E-03 Markov E=    -395.5958439     t=   296392.7
Qu      74797 E=     -387.2433933969 steps=  764 RMS= 0.95721E-03 Markov E=    -395.5961016     t=   296395.2
Qu      74798 E=     -396.9754339867 steps=  863 RMS= 0.57869E-03 Markov E=    -395.5961016     t=   296398.2
Qu      74799 E=     -385.5015536432 steps=  938 RMS= 0.71076E-03 Markov E=    -396.9754340     t=   296401.6
Qu      74800 E=     -385.4725796971 steps=  866 RMS= 0.97643E-03 Markov E=    -396.9754340     t=   296404.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      74801 E=     -389.7547154637 steps=  758 RMS= 0.77952E-03 Markov E=    -396.9754340     t=   296407.4
Qu      74802 E=     -397.0388106547 steps=  744 RMS= 0.93521E-03 Markov E=    -396.9754340     t=   296410.0
Qu      74803 E=     -390.1554801694 steps=  739 RMS= 0.86584E-03 Markov E=    -397.0388107     t=   296412.5
Qu      74804 E=     -399.5202850904 steps=  690 RMS= 0.87044E-03 Markov E=    -397.0388107     t=   296414.8
Qu      74805 E=     -389.8028642761 steps=  683 RMS= 0.93941E-03 Markov E=    -399.5202851     t=   296417.1
Qu      74806 E=     -391.6855663892 steps=  511 RMS= 0.96006E-03 Markov E=    -399.5202851     t=   296418.7
Qu      74807 E=     -388.7049057245 steps=  832 RMS= 0.77063E-03 Markov E=    -399.5202851     t=   296421.6
Qu      74808 E=     -390.8614810327 steps=  823 RMS= 0.90005E-03 Markov E=    -399.5202851     t=   296424.5
Qu      74809 E=     -393.7817940283 steps=  881 RMS= 0.96436E-03 Markov E=    -399.5202851     t=   296427.6
Qu      74810 E=     -397.2953521035 steps=  655 RMS= 0.73257E-03 Markov E=    -399.5202851     t=   296429.8
Qu      74811 E=     -379.7974920606 steps=  809 RMS= 0.94781E-03 Markov E=    -399.5202851     t=   296432.4
Qu      74812 E=     -397.3907726114 steps=  469 RMS= 0.93700E-03 Markov E=    -399.5202851     t=   296433.8
Qu      74813 E=     -388.6017736822 steps=  749 RMS= 0.72354E-03 Markov E=    -399.5202851     t=   296436.2
WARNING - Quench   74814  did not converge
Qu      74814 E=  1454364.5232148360 steps=10000 RMS=  6.1472     Markov E=    -399.5202851     t=   296481.2
Qu      74815 E=     -387.3282066417 steps=  944 RMS= 0.97915E-03 Markov E=    -399.5202851     t=   296484.5
Qu      74816 E=     -395.4516802072 steps=  605 RMS= 0.81186E-03 Markov E=    -399.5202851     t=   296486.5
WARNING - Quench   74817  did not converge
Qu      74817 E=  1063712.6308322320 steps=10000 RMS= 0.28202     Markov E=    -399.5202851     t=   296531.0
Qu      74818 E=     -383.0583732418 steps=  632 RMS= 0.76708E-03 Markov E=    -399.5202851     t=   296533.1
Qu      74819 E=   159886.6575440288 steps= 5212 RMS= 0.70800E-03 Markov E=    -399.5202851     t=   296555.5
Qu      74820 E=     -383.5611188744 steps=  808 RMS= 0.97807E-03 Markov E=    -399.5202851     t=   296558.3
Qu      74821 E=     -386.9441334180 steps=  698 RMS= 0.83583E-03 Markov E=    -399.5202851     t=   296560.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74822  did not converge
Qu      74822 E=   600046.9861383943 steps= 8761 RMS= 0.83269E-02 Markov E=    -399.5202851     t=   296600.0
Qu      74823 E=     -399.5251406297 steps=  825 RMS= 0.91834E-03 Markov E=    -399.5202851     t=   296602.9
Qu      74824 E=     -387.5506708767 steps=  862 RMS= 0.92827E-03 Markov E=    -399.5251406     t=   296606.1
Qu      74825 E=     -391.8698528305 steps=  978 RMS= 0.95978E-03 Markov E=    -399.5251406     t=   296609.7
Qu      74826 E=     -395.4692367678 steps=  925 RMS= 0.85605E-03 Markov E=    -399.5251406     t=   296612.9
Qu      74827 E=     3332.6913875248 steps=  724 RMS= 0.99470E-03 Markov E=    -399.5251406     t=   296615.4
Qu      74828 E=     -386.8732676263 steps=  869 RMS= 0.77876E-03 Markov E=    -399.5251406     t=   296618.5
Qu      74829 E=     -395.8996673921 steps=  570 RMS= 0.90660E-03 Markov E=    -399.5251406     t=   296620.3
Qu      74830 E=     -395.9171076529 steps=  765 RMS= 0.99326E-03 Markov E=    -399.5251406     t=   296623.0
Qu      74831 E=     -387.2325044382 steps=  468 RMS= 0.94824E-03 Markov E=    -399.5251406     t=   296624.3
Qu      74832 E=     -397.7124124519 steps=  837 RMS= 0.88319E-03 Markov E=    -399.5251406     t=   296627.3
Qu      74833 E=     -383.1389769707 steps=  815 RMS= 0.71599E-03 Markov E=    -399.5251406     t=   296630.2
Qu      74834 E=     -399.5203052904 steps=  696 RMS= 0.96818E-03 Markov E=    -399.5251406     t=   296632.6
Qu      74835 E=     -397.0264122674 steps=  528 RMS= 0.85203E-03 Markov E=    -399.5203053     t=   296634.2
Qu      74836 E=     -395.1853439593 steps=  755 RMS= 0.99606E-03 Markov E=    -399.5203053     t=   296636.8
Qu      74837 E=     -383.1254019150 steps=  604 RMS= 0.74081E-03 Markov E=    -399.5203053     t=   296638.6
Qu      74838 E=     -384.0829267460 steps=  784 RMS= 0.76389E-03 Markov E=    -399.5203053     t=   296641.3
Qu      74839 E=     -389.5748462412 steps=  795 RMS= 0.67857E-03 Markov E=    -399.5203053     t=   296644.2
Qu      74840 E=     -399.5203374427 steps=  699 RMS= 0.99471E-03 Markov E=    -399.5203053     t=   296646.6
Qu      74841 E=     -388.0678526797 steps= 1045 RMS= 0.89472E-03 Markov E=    -399.5203374     t=   296650.3
Qu      74842 E=     -373.4744035618 steps=  852 RMS= 0.73072E-03 Markov E=    -388.0678527     t=   296653.0
Qu      74843 E=     -390.4094645197 steps= 1835 RMS= 0.99358E-03 Markov E=    -388.0678527     t=   296659.6
Qu      74844 E=     -396.1756641629 steps=  593 RMS= 0.92942E-03 Markov E=    -390.4094645     t=   296661.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74845  did not converge
Qu      74845 E=   388597.6220327105 steps= 8966 RMS= 0.44739E-02 Markov E=    -396.1756642     t=   296701.1
Qu      74846 E=     -393.0030430426 steps=  558 RMS= 0.86888E-03 Markov E=    -396.1756642     t=   296702.9
Qu      74847 E=     -391.1812820108 steps=  762 RMS= 0.94794E-03 Markov E=    -396.1756642     t=   296705.4
Qu      74848 E=     -391.7612532421 steps=  620 RMS= 0.91370E-03 Markov E=    -396.1756642     t=   296707.5
Qu      74849 E=     2103.6091506614 steps= 1096 RMS= 0.77191E-03 Markov E=    -391.7612532     t=   296711.4
Qu      74850 E=     -388.2618811436 steps=  599 RMS= 0.95375E-03 Markov E=    -391.7612532     t=   296713.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      74851 E=     -390.0692675892 steps=  636 RMS= 0.97929E-03 Markov E=    -391.7612532     t=   296715.5
Qu      74852 E=     -381.5037763644 steps=  759 RMS= 0.95044E-03 Markov E=    -391.7612532     t=   296718.0
Qu      74853 E=     -395.8517151763 steps=  510 RMS= 0.87267E-03 Markov E=    -391.7612532     t=   296719.6
Qu      74854 E=     -389.6965337888 steps=  728 RMS= 0.82990E-03 Markov E=    -395.8517152     t=   296722.1
Qu      74855 E=     -394.3750545403 steps=  539 RMS= 0.98475E-03 Markov E=    -395.8517152     t=   296723.8
Qu      74856 E=     -395.6297703800 steps= 1315 RMS= 0.81410E-03 Markov E=    -395.8517152     t=   296728.7
WARNING - Quench   74857  did not converge
Qu      74857 E=   926679.2693468212 steps=10000 RMS= 0.15266     Markov E=    -395.6297704     t=   296772.7
Qu      74858 E=     -393.5028751770 steps=  711 RMS= 0.84690E-03 Markov E=    -395.6297704     t=   296775.1
Qu      74859 E=     -395.8517017493 steps=  845 RMS= 0.99534E-03 Markov E=    -395.6297704     t=   296778.1
Qu      74860 E=     3262.8150949866 steps=  963 RMS= 0.90444E-03 Markov E=    -395.8517017     t=   296781.6
Qu      74861 E=     -373.7790500838 steps=  919 RMS= 0.97412E-03 Markov E=    -395.8517017     t=   296784.6
Qu      74862 E=     -395.9085163738 steps=  759 RMS= 0.71837E-03 Markov E=    -395.8517017     t=   296787.2
Qu      74863 E=     -384.8285805066 steps=  793 RMS= 0.99360E-03 Markov E=    -395.9085164     t=   296789.7
WARNING - Quench   74864  did not converge
Qu      74864 E=  1455802.2930666410 steps=10000 RMS= 0.37176     Markov E=    -395.9085164     t=   296833.2
Qu      74865 E=     -381.5968452085 steps=  780 RMS= 0.81134E-03 Markov E=    -395.9085164     t=   296835.7
Qu      74866 E=     3284.9995648847 steps=  620 RMS= 0.84792E-03 Markov E=    -395.9085164     t=   296837.7
Qu      74867 E=     -395.6567080171 steps=  685 RMS= 0.89889E-03 Markov E=    -395.9085164     t=   296839.9
Qu      74868 E=     -383.5597370930 steps=  742 RMS= 0.78840E-03 Markov E=    -395.6567080     t=   296842.4
Qu      74869 E=     -391.7527765712 steps=  634 RMS= 0.94763E-03 Markov E=    -395.6567080     t=   296844.6
Qu      74870 E=     -374.7636611897 steps=  819 RMS= 0.92552E-03 Markov E=    -395.6567080     t=   296847.5
Qu      74871 E=     -381.6473702982 steps=  922 RMS= 0.69672E-03 Markov E=    -395.6567080     t=   296850.7
Qu      74872 E=     -395.6989046288 steps=  587 RMS= 0.99473E-03 Markov E=    -395.6567080     t=   296852.6
Qu      74873 E=     -393.7678738883 steps=  592 RMS= 0.94162E-03 Markov E=    -395.6989046     t=   296854.5
Qu      74874 E=     -397.4868167203 steps=  676 RMS= 0.88341E-03 Markov E=    -395.6989046     t=   296856.7
Qu      74875 E=     -382.7660636056 steps=  783 RMS= 0.86931E-03 Markov E=    -397.4868167     t=   296859.3
Qu      74876 E=     -397.8339522929 steps=  561 RMS= 0.81500E-03 Markov E=    -397.4868167     t=   296861.0
Qu      74877 E=     -393.2385940325 steps=  479 RMS= 0.90947E-03 Markov E=    -397.8339523     t=   296862.4
Qu      74878 E=     -393.5307259277 steps=  836 RMS= 0.88402E-03 Markov E=    -397.8339523     t=   296865.2
Qu      74879 E=     -397.8339848720 steps=  456 RMS= 0.98194E-03 Markov E=    -397.8339523     t=   296866.5
Qu      74880 E=     -393.8838880105 steps=  670 RMS= 0.71599E-03 Markov E=    -397.8339849     t=   296868.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74881  did not converge
Qu      74881 E=     -394.9087245630 steps=  994 RMS= 0.24755E-01 Markov E=    -397.8339849     t=   296872.4
Qu      74882 E=     -394.8204479042 steps=  657 RMS= 0.85590E-03 Markov E=    -397.8339849     t=   296874.6
Qu      74883 E=     -393.9499554419 steps=  813 RMS= 0.95888E-03 Markov E=    -397.8339849     t=   296877.4
Qu      74884 E=     3289.3048944730 steps=  867 RMS= 0.60969E-03 Markov E=    -397.8339849     t=   296880.4
Qu      74885 E=     -396.9852986586 steps=  844 RMS= 0.90527E-03 Markov E=    -397.8339849     t=   296883.3
Qu      74886 E=     -380.2701532027 steps=  852 RMS= 0.93023E-03 Markov E=    -397.8339849     t=   296886.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74887  did not converge
Qu      74887 E=     -390.9126622296 steps=  995 RMS=  1244.7     Markov E=    -397.8339849     t=   296889.7
Qu      74888 E=     -391.8924434136 steps=  715 RMS= 0.87771E-03 Markov E=    -397.8339849     t=   296892.0
Qu      74889 E=     -378.3683895534 steps=  963 RMS= 0.88713E-03 Markov E=    -397.8339849     t=   296895.3
Qu      74890 E=     -397.8339702554 steps=  416 RMS= 0.99584E-03 Markov E=    -397.8339849     t=   296896.4
Qu      74891 E=     -382.3918534696 steps=  888 RMS= 0.96625E-03 Markov E=    -397.8339703     t=   296899.3
Qu      74892 E=     -390.8094023674 steps=  706 RMS= 0.73735E-03 Markov E=    -397.8339703     t=   296901.6
Qu      74893 E=     -394.1258320725 steps=  839 RMS= 0.80390E-03 Markov E=    -397.8339703     t=   296904.5
Qu      74894 E=     -395.5059307250 steps=  510 RMS= 0.87949E-03 Markov E=    -397.8339703     t=   296906.0
Qu      74895 E=     -396.9429441012 steps=  671 RMS= 0.84945E-03 Markov E=    -397.8339703     t=   296908.1
Qu      74896 E=     -380.5659585878 steps=  775 RMS= 0.95477E-03 Markov E=    -396.9429441     t=   296910.6
Qu      74897 E=     -396.9428473127 steps=  481 RMS= 0.97950E-03 Markov E=    -396.9429441     t=   296912.0
Qu      74898 E=     -392.7893637350 steps= 1218 RMS= 0.93790E-03 Markov E=    -396.9428473     t=   296916.5
Qu      74899 E=     -394.6292399404 steps=  864 RMS= 0.76150E-03 Markov E=    -396.9428473     t=   296919.5
Qu      74900 E=     -396.9428689627 steps=  732 RMS= 0.87825E-03 Markov E=    -396.9428473     t=   296921.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      74901 E=     -396.6607864744 steps=  489 RMS= 0.79443E-03 Markov E=    -396.9428690     t=   296923.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74902  did not converge
Qu      74902 E=  2484308.8511329740 steps= 6776 RMS= 0.28178     Markov E=    -396.6607865     t=   296952.6
Qu      74903 E=     -396.6608213362 steps=  543 RMS= 0.90542E-03 Markov E=    -396.6607865     t=   296954.2
Qu      74904 E=     -390.4992837124 steps=  656 RMS= 0.97736E-03 Markov E=    -396.6608213     t=   296956.3
Qu      74905 E=     -392.6861988691 steps=  436 RMS= 0.76596E-03 Markov E=    -396.6608213     t=   296957.5
Qu      74906 E=     -392.1734060758 steps=  706 RMS= 0.96596E-03 Markov E=    -396.6608213     t=   296959.8
Qu      74907 E=     -398.7627842223 steps=  778 RMS= 0.61914E-03 Markov E=    -396.6608213     t=   296962.4
Qu      74908 E=     -399.8324003918 steps=  510 RMS= 0.80864E-03 Markov E=    -398.7627842     t=   296963.9
Qu      74909 E=     -393.8556793841 steps=  535 RMS= 0.95272E-03 Markov E=    -399.8324004     t=   296965.6
Qu      74910 E=     3277.7738918612 steps=  634 RMS= 0.98100E-03 Markov E=    -399.8324004     t=   296967.6
Qu      74911 E=     -398.3025406896 steps=  850 RMS= 0.98282E-03 Markov E=    -399.8324004     t=   296970.6
Qu      74912 E=     -396.0370122881 steps=  977 RMS= 0.99911E-03 Markov E=    -399.8324004     t=   296974.2
Qu      74913 E=     -384.5475119509 steps=  693 RMS= 0.83284E-03 Markov E=    -399.8324004     t=   296976.5
Qu      74914 E=     -391.5588469219 steps=  607 RMS= 0.93427E-03 Markov E=    -399.8324004     t=   296978.4
Qu      74915 E=     -399.7003496255 steps=  635 RMS= 0.96079E-03 Markov E=    -399.8324004     t=   296980.5
Qu      74916 E=     -398.3062173547 steps=  484 RMS= 0.92624E-03 Markov E=    -399.8324004     t=   296981.9
Qu      74917 E=     -391.8594929320 steps=  740 RMS= 0.87548E-03 Markov E=    -399.8324004     t=   296984.4
Qu      74918 E=     -400.2199038907 steps=  707 RMS= 0.95901E-03 Markov E=    -399.8324004     t=   296986.7
Qu      74919 E=     -386.2259259594 steps=  790 RMS= 0.93371E-03 Markov E=    -400.2199039     t=   296989.5
Qu      74920 E=     -394.7232073729 steps=  616 RMS= 0.87296E-03 Markov E=    -400.2199039     t=   296991.5
Qu      74921 E=     -399.8316413687 steps=  470 RMS= 0.86826E-03 Markov E=    -400.2199039     t=   296992.9
Qu      74922 E=     -392.5198264744 steps=  736 RMS= 0.95498E-03 Markov E=    -399.8316414     t=   296995.2
Qu      74923 E=     -396.0369654706 steps= 1076 RMS= 0.81941E-03 Markov E=    -399.8316414     t=   296999.1
Qu      74924 E=     -396.5492212559 steps=  501 RMS= 0.98216E-03 Markov E=    -399.8316414     t=   297000.5
Qu      74925 E=     -396.7478426846 steps=  560 RMS= 0.94420E-03 Markov E=    -399.8316414     t=   297002.3
Qu      74926 E=     -399.8324416295 steps=  489 RMS= 0.90140E-03 Markov E=    -399.8316414     t=   297003.7
Qu      74927 E=     -396.0415362388 steps=  743 RMS= 0.81830E-03 Markov E=    -399.8324416     t=   297006.3
Qu      74928 E=     -395.7566493219 steps=  377 RMS= 0.85674E-03 Markov E=    -399.8324416     t=   297007.3
Qu      74929 E=     -398.1155806393 steps=  461 RMS= 0.97329E-03 Markov E=    -399.8324416     t=   297008.6
Qu      74930 E=     3328.0440341225 steps=  874 RMS= 0.77760E-03 Markov E=    -399.8324416     t=   297011.5
Qu      74931 E=     -400.0003533067 steps=  611 RMS= 0.79419E-03 Markov E=    -399.8324416     t=   297013.5
Qu      74932 E=     -398.9869382541 steps=  833 RMS= 0.81253E-03 Markov E=    -400.0003533     t=   297016.5
Qu      74933 E=     -400.0003496653 steps=  417 RMS= 0.81625E-03 Markov E=    -400.0003533     t=   297017.6
Qu      74934 E=     -400.0003462953 steps=  648 RMS= 0.87312E-03 Markov E=    -400.0003497     t=   297019.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74935  did not converge
Qu      74935 E=     -387.6393576114 steps=  995 RMS=  752.52     Markov E=    -400.0003463     t=   297023.3
Qu      74936 E=     -393.2364145378 steps=  635 RMS= 0.90775E-03 Markov E=    -400.0003463     t=   297025.3
Qu      74937 E=     -399.9827890556 steps=  563 RMS= 0.82684E-03 Markov E=    -400.0003463     t=   297027.1
Qu      74938 E=     -397.9839597231 steps=  840 RMS= 0.83010E-03 Markov E=    -399.9827891     t=   297029.9
Qu      74939 E=     -385.0102790084 steps=  601 RMS= 0.98442E-03 Markov E=    -397.9839597     t=   297031.9
Qu      74940 E=     -386.3346579383 steps=  756 RMS= 0.84364E-03 Markov E=    -397.9839597     t=   297034.3
Qu      74941 E=     -394.3381832354 steps=  834 RMS= 0.95170E-03 Markov E=    -397.9839597     t=   297037.2
WARNING - Quench   74942  did not converge
Qu      74942 E=   971689.3681736725 steps=10000 RMS=  2.1494     Markov E=    -397.9839597     t=   297081.4
Qu      74943 E=     -399.0458476172 steps=  535 RMS= 0.87831E-03 Markov E=    -397.9839597     t=   297083.0
Qu      74944 E=     -392.8239294216 steps=  776 RMS= 0.84994E-03 Markov E=    -399.0458476     t=   297085.7
Qu      74945 E=     -399.5481219468 steps=  504 RMS= 0.99290E-03 Markov E=    -399.0458476     t=   297087.2
Qu      74946 E=     2939.9827480633 steps=  776 RMS= 0.87641E-03 Markov E=    -399.5481219     t=   297089.9
Qu      74947 E=     -399.5479434955 steps=  357 RMS= 0.95259E-03 Markov E=    -399.5481219     t=   297090.9
Qu      74948 E=     3327.9098086749 steps=  816 RMS= 0.98066E-03 Markov E=    -399.5479435     t=   297093.6
Qu      74949 E=     -394.2380044510 steps=  674 RMS= 0.97338E-03 Markov E=    -399.5479435     t=   297095.8
Qu      74950 E=     -399.5481133664 steps=  628 RMS= 0.78232E-03 Markov E=    -399.5479435     t=   297097.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      74951 E=     -395.7946563541 steps=  707 RMS= 0.98233E-03 Markov E=    -399.5481134     t=   297100.2
Qu      74952 E=     -395.5788503856 steps=  655 RMS= 0.74794E-03 Markov E=    -395.7946564     t=   297102.3
Qu      74953 E=     -395.7947017764 steps=  967 RMS= 0.81044E-03 Markov E=    -395.5788504     t=   297105.9
Qu      74954 E=     -379.3367114952 steps=  663 RMS= 0.77914E-03 Markov E=    -395.7947018     t=   297108.1
Qu      74955 E=     -377.3259450527 steps=  744 RMS= 0.56732E-03 Markov E=    -395.7947018     t=   297110.5
Qu      74956 E=     -395.4251902168 steps=  805 RMS= 0.97383E-03 Markov E=    -395.7947018     t=   297113.2
Qu      74957 E=     -393.5758374270 steps=  839 RMS= 0.72787E-03 Markov E=    -395.4251902     t=   297116.0
Qu      74958 E=     -381.0223303536 steps=  677 RMS= 0.98222E-03 Markov E=    -393.5758374     t=   297118.1
Qu      74959 E=     -390.5985877416 steps=  447 RMS= 0.93739E-03 Markov E=    -393.5758374     t=   297119.4
Qu      74960 E=     -392.2720977504 steps=  528 RMS= 0.91543E-03 Markov E=    -393.5758374     t=   297121.0
Qu      74961 E=     -388.5822088016 steps=  585 RMS= 0.80292E-03 Markov E=    -393.5758374     t=   297122.9
Qu      74962 E=     -390.8877161567 steps=  937 RMS= 0.97211E-03 Markov E=    -393.5758374     t=   297126.2
Qu      74963 E=     -394.5487051213 steps=  482 RMS= 0.99183E-03 Markov E=    -393.5758374     t=   297127.6
Qu      74964 E=     -394.5478927839 steps=  793 RMS= 0.82002E-03 Markov E=    -394.5487051     t=   297130.3
Qu      74965 E=     -394.5487588894 steps=  532 RMS= 0.91192E-03 Markov E=    -394.5478928     t=   297131.9
Qu      74966 E=     -389.7364529928 steps=  482 RMS= 0.98064E-03 Markov E=    -394.5487589     t=   297133.3
Qu      74967 E=     -394.5487450064 steps=  578 RMS= 0.99896E-03 Markov E=    -394.5487589     t=   297135.1
Qu      74968 E=     -394.5487460663 steps=  464 RMS= 0.90288E-03 Markov E=    -394.5487450     t=   297136.5
Qu      74969 E=     -389.3097049666 steps=  825 RMS= 0.81471E-03 Markov E=    -394.5487461     t=   297139.3
Qu      74970 E=     -394.5838597867 steps=  455 RMS= 0.82620E-03 Markov E=    -394.5487461     t=   297140.6
Qu      74971 E=     -389.3885743623 steps=  934 RMS= 0.92464E-03 Markov E=    -394.5838598     t=   297144.0
Qu      74972 E=     -386.7324418750 steps=  912 RMS= 0.82380E-03 Markov E=    -394.5838598     t=   297147.1
Qu      74973 E=     -387.6161585237 steps=  345 RMS= 0.97949E-03 Markov E=    -394.5838598     t=   297148.0
Qu      74974 E=     3289.9454015448 steps=  530 RMS= 0.67067E-03 Markov E=    -394.5838598     t=   297149.6
Qu      74975 E=     -391.4899471337 steps=  887 RMS= 0.96633E-03 Markov E=    -394.5838598     t=   297152.7
Qu      74976 E=     -387.3904844705 steps=  797 RMS= 0.76832E-03 Markov E=    -394.5838598     t=   297155.4
Qu      74977 E=     -389.9707275092 steps=  356 RMS= 0.83444E-03 Markov E=    -394.5838598     t=   297156.4
Qu      74978 E=     -392.3848833966 steps=  649 RMS= 0.90447E-03 Markov E=    -394.5838598     t=   297158.4
Qu      74979 E=     -394.7489293816 steps=  762 RMS= 0.80537E-03 Markov E=    -394.5838598     t=   297161.1
Qu      74980 E=     -386.1330854705 steps=  509 RMS= 0.94970E-03 Markov E=    -394.7489294     t=   297162.6
Qu      74981 E=     3266.2624107824 steps=  840 RMS= 0.80754E-03 Markov E=    -394.7489294     t=   297165.5
Qu      74982 E=     -392.1839298341 steps=  717 RMS= 0.82611E-03 Markov E=    -394.7489294     t=   297167.9
Qu      74983 E=     -384.8559876257 steps=  823 RMS= 0.99884E-03 Markov E=    -394.7489294     t=   297170.7
Qu      74984 E=     2783.7739601849 steps=  952 RMS= 0.81153E-03 Markov E=    -394.7489294     t=   297174.1
Qu      74985 E=     -384.7208845097 steps=  599 RMS= 0.82384E-03 Markov E=    -394.7489294     t=   297176.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      74986 E=     -378.8690626286 steps=  934 RMS= 0.99967E-03 Markov E=    -394.7489294     t=   297179.9
Qu      74987 E=     -389.8751415922 steps= 1010 RMS= 0.79392E-03 Markov E=    -394.7489294     t=   297183.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   74988  did not converge
Qu      74988 E=     -381.7481329330 steps=  995 RMS= 0.61335E-01 Markov E=    -394.7489294     t=   297187.0
Qu      74989 E=     -384.5494693274 steps=  880 RMS= 0.96713E-03 Markov E=    -394.7489294     t=   297190.1
Qu      74990 E=     -392.4895576427 steps=  421 RMS= 0.47163E-03 Markov E=    -394.7489294     t=   297191.2
Qu      74991 E=     -391.4899582520 steps=  797 RMS= 0.58594E-03 Markov E=    -394.7489294     t=   297194.0
Qu      74992 E=     -384.6628637674 steps=  823 RMS= 0.81718E-03 Markov E=    -394.7489294     t=   297196.8
Qu      74993 E=     -377.8123434835 steps=  847 RMS= 0.69444E-03 Markov E=    -394.7489294     t=   297199.5
Qu      74994 E=     -375.4470836537 steps=  803 RMS= 0.60886E-03 Markov E=    -394.7489294     t=   297202.3
Qu      74995 E=     -384.5583301440 steps= 1118 RMS= 0.65295E-03 Markov E=    -394.7489294     t=   297206.3
Qu      74996 E=     -385.5238029113 steps=  655 RMS= 0.91010E-03 Markov E=    -394.7489294     t=   297208.4
Qu      74997 E=     -384.8554382591 steps=  720 RMS= 0.75149E-03 Markov E=    -394.7489294     t=   297210.7
Qu      74998 E=     -389.6394334965 steps=  591 RMS= 0.87671E-03 Markov E=    -394.7489294     t=   297212.6
Qu      74999 E=     3330.2873406589 steps=  737 RMS= 0.89905E-03 Markov E=    -394.7489294     t=   297215.0
Qu      75000 E=     -389.7664517245 steps=  579 RMS= 0.87789E-03 Markov E=    -394.7489294     t=   297216.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      75001 E=     -392.2731649062 steps=  772 RMS= 0.84677E-03 Markov E=    -394.7489294     t=   297219.5
Qu      75002 E=     -388.1621383983 steps=  595 RMS= 0.98603E-03 Markov E=    -392.2731649     t=   297221.4
WARNING - Quench   75003  did not converge
Qu      75003 E=  1455806.1397341950 steps=10000 RMS=  2.0135     Markov E=    -392.2731649     t=   297264.0
Qu      75004 E=     -388.8386632413 steps=  630 RMS= 0.86054E-03 Markov E=    -392.2731649     t=   297266.0
Qu      75005 E=     -391.1888529599 steps=  708 RMS= 0.97735E-03 Markov E=    -388.8386632     t=   297268.4
Qu      75006 E=     -391.1888289168 steps=  760 RMS= 0.94094E-03 Markov E=    -391.1888530     t=   297270.9
Qu      75007 E=     -393.5626561965 steps=  457 RMS= 0.93042E-03 Markov E=    -391.1888289     t=   297272.2
Qu      75008 E=     -391.5477406783 steps=  740 RMS= 0.93826E-03 Markov E=    -393.5626562     t=   297274.7
Qu      75009 E=     -390.7243550007 steps=  466 RMS= 0.94446E-03 Markov E=    -391.5477407     t=   297276.0
Qu      75010 E=     -393.5585889570 steps=  668 RMS= 0.78279E-03 Markov E=    -390.7243550     t=   297278.3
Qu      75011 E=     -386.3985262469 steps=  904 RMS= 0.96236E-03 Markov E=    -393.5585890     t=   297281.5
Qu      75012 E=     -388.7512135293 steps=  499 RMS= 0.75924E-03 Markov E=    -393.5585890     t=   297283.0
Qu      75013 E=     -375.2124436836 steps=  857 RMS= 0.75982E-03 Markov E=    -393.5585890     t=   297286.0
Qu      75014 E=     2093.1090694038 steps=  581 RMS= 0.88233E-03 Markov E=    -393.5585890     t=   297287.9
Qu      75015 E=   147584.9862276162 steps= 4742 RMS= 0.71307E-03 Markov E=    -393.5585890     t=   297308.3
Qu      75016 E=     -392.5621577036 steps=  852 RMS= 0.87241E-03 Markov E=    -393.5585890     t=   297311.2
Qu      75017 E=     -395.5320046867 steps=  505 RMS= 0.81494E-03 Markov E=    -392.5621577     t=   297312.7
Qu      75018 E=     -391.7087340034 steps=  622 RMS= 0.69009E-03 Markov E=    -395.5320047     t=   297314.7
Qu      75019 E=     -384.7968764961 steps=  455 RMS= 0.94234E-03 Markov E=    -395.5320047     t=   297316.0
Qu      75020 E=     -383.6195591702 steps=  960 RMS= 0.93919E-03 Markov E=    -395.5320047     t=   297319.3
Qu      75021 E=     -384.5621249343 steps=  461 RMS= 0.98242E-03 Markov E=    -395.5320047     t=   297320.6
Qu      75022 E=     -395.5320006796 steps=  381 RMS= 0.94530E-03 Markov E=    -395.5320047     t=   297321.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75023  did not converge
Qu      75023 E=     -384.5117818524 steps=  991 RMS= 0.77176E-01 Markov E=    -395.5320007     t=   297325.2
Qu      75024 E=     -383.2157867166 steps=  496 RMS= 0.86360E-03 Markov E=    -395.5320007     t=   297326.7
Qu      75025 E=     -387.2172391862 steps=  658 RMS= 0.92592E-03 Markov E=    -395.5320007     t=   297328.9
Qu      75026 E=     -388.2589201616 steps=  926 RMS= 0.62730E-03 Markov E=    -395.5320007     t=   297332.2
Qu      75027 E=     -393.6390386320 steps=  874 RMS= 0.89604E-03 Markov E=    -395.5320007     t=   297335.3
Qu      75028 E=     -375.0718423968 steps=  551 RMS= 0.82374E-03 Markov E=    -395.5320007     t=   297337.1
Qu      75029 E=     -385.6771904938 steps= 1115 RMS= 0.88825E-03 Markov E=    -395.5320007     t=   297341.0
Qu      75030 E=     -380.6036264258 steps=  716 RMS= 0.58458E-03 Markov E=    -395.5320007     t=   297343.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75031  did not converge
Qu      75031 E=     -390.1938100126 steps=  995 RMS=  10898.     Markov E=    -395.5320007     t=   297346.9
Qu      75032 E=     -384.4540756045 steps=  984 RMS= 0.57987E-03 Markov E=    -395.5320007     t=   297350.3
Qu      75033 E=     -377.4107856141 steps=  642 RMS= 0.81229E-03 Markov E=    -395.5320007     t=   297352.4
Qu      75034 E=     -383.1756627261 steps=  504 RMS= 0.99351E-03 Markov E=    -395.5320007     t=   297353.9
Qu      75035 E=     -387.2718678867 steps=  460 RMS= 0.94104E-03 Markov E=    -395.5320007     t=   297355.2
Qu      75036 E=     -380.3711100815 steps=  638 RMS= 0.96059E-03 Markov E=    -395.5320007     t=   297357.3
Qu      75037 E=     -394.7612097535 steps=  846 RMS= 0.84676E-03 Markov E=    -395.5320007     t=   297360.3
Qu      75038 E=     -385.0727653543 steps=  860 RMS= 0.60625E-03 Markov E=    -394.7612098     t=   297363.2
Qu      75039 E=     -385.6394245757 steps=  904 RMS= 0.87575E-03 Markov E=    -394.7612098     t=   297366.4
Qu      75040 E=   147711.5335578350 steps= 4967 RMS= 0.93326E-03 Markov E=    -394.7612098     t=   297388.1
Qu      75041 E=     -382.3244732160 steps=  643 RMS= 0.76128E-03 Markov E=    -394.7612098     t=   297390.2
Qu      75042 E=     -382.4171680597 steps=  501 RMS= 0.92242E-03 Markov E=    -394.7612098     t=   297391.7
Qu      75043 E=     2114.1719941046 steps=  865 RMS= 0.58141E-03 Markov E=    -394.7612098     t=   297394.7
Qu      75044 E=     2077.4927943162 steps=  686 RMS= 0.77711E-03 Markov E=    -394.7612098     t=   297397.0
Qu      75045 E=     -395.5320008018 steps=  444 RMS= 0.83201E-03 Markov E=    -394.7612098     t=   297398.3
Qu      75046 E=     -387.0664909457 steps=  671 RMS= 0.75079E-03 Markov E=    -395.5320008     t=   297400.6
Qu      75047 E=     -387.6884617533 steps=  762 RMS= 0.97204E-03 Markov E=    -395.5320008     t=   297403.2
Qu      75048 E=     -387.6876598506 steps=  400 RMS= 0.74475E-03 Markov E=    -395.5320008     t=   297404.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75049  did not converge
Qu      75049 E=     -394.7555673168 steps=  986 RMS= 0.59030E-02 Markov E=    -395.5320008     t=   297408.1
Qu      75050 E=     -381.4911665523 steps=  608 RMS= 0.98189E-03 Markov E=    -394.7555673     t=   297410.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      75051 E=     -385.8504450045 steps=  789 RMS= 0.60206E-03 Markov E=    -394.7555673     t=   297412.8
Qu      75052 E=     -379.6958632794 steps=  514 RMS= 0.66548E-03 Markov E=    -394.7555673     t=   297414.3
Qu      75053 E=     -391.8278285924 steps=  753 RMS= 0.83526E-03 Markov E=    -394.7555673     t=   297416.9
Qu      75054 E=     -391.0133502752 steps=  426 RMS= 0.95940E-03 Markov E=    -394.7555673     t=   297418.0
Qu      75055 E=     -388.4075956039 steps=  537 RMS= 0.81382E-03 Markov E=    -394.7555673     t=   297419.7
Qu      75056 E=     -382.8275039380 steps=  581 RMS= 0.91867E-03 Markov E=    -394.7555673     t=   297421.6
Qu      75057 E=     -389.6606207186 steps=  794 RMS= 0.82802E-03 Markov E=    -394.7555673     t=   297424.4
Qu      75058 E=     -394.7558406995 steps=  918 RMS= 0.94290E-03 Markov E=    -394.7555673     t=   297427.7
Qu      75059 E=     -383.1144588500 steps=  836 RMS= 0.77668E-03 Markov E=    -394.7558407     t=   297430.7
Qu      75060 E=     -381.3379361483 steps=  747 RMS= 0.91566E-03 Markov E=    -394.7558407     t=   297433.2
Qu      75061 E=     3318.6677774027 steps= 1148 RMS= 0.90906E-03 Markov E=    -394.7558407     t=   297437.5
Qu      75062 E=     -394.7558188000 steps=  510 RMS= 0.89724E-03 Markov E=    -394.7558407     t=   297439.0
Qu      75063 E=     2986.2033662688 steps=  846 RMS= 0.87652E-03 Markov E=    -394.7558188     t=   297442.0
Qu      75064 E=     -390.5043851199 steps=  812 RMS= 0.79616E-03 Markov E=    -394.7558188     t=   297444.7
Qu      75065 E=     -384.7700481319 steps=  722 RMS= 0.77463E-03 Markov E=    -394.7558188     t=   297447.1
Qu      75066 E=     -375.8866451977 steps=  724 RMS= 0.67467E-03 Markov E=    -394.7558188     t=   297449.6
Qu      75067 E=     -386.4842997537 steps=  647 RMS= 0.99496E-03 Markov E=    -394.7558188     t=   297451.7
Qu      75068 E=     3293.7461125196 steps= 1005 RMS= 0.71683E-03 Markov E=    -394.7558188     t=   297455.4
Qu      75069 E=     -385.9246913613 steps=  911 RMS= 0.84963E-03 Markov E=    -394.7558188     t=   297458.6
Qu      75070 E=     -395.5320860718 steps=  509 RMS= 0.91392E-03 Markov E=    -394.7558188     t=   297460.1
Qu      75071 E=     -387.7881708388 steps=  616 RMS= 0.97764E-03 Markov E=    -395.5320861     t=   297462.2
Qu      75072 E=     -383.0071447604 steps=  375 RMS= 0.94428E-03 Markov E=    -395.5320861     t=   297463.1
Qu      75073 E=     -382.7545846003 steps=  886 RMS= 0.44535E-03 Markov E=    -395.5320861     t=   297466.3
Qu      75074 E=     -394.7558196890 steps=  755 RMS= 0.87043E-03 Markov E=    -395.5320861     t=   297468.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75075  did not converge
Qu      75075 E=     -393.1352614665 steps=  989 RMS= 0.11655     Markov E=    -394.7558197     t=   297472.6
Qu      75076 E=     -386.4867760680 steps=  710 RMS= 0.86148E-03 Markov E=    -394.7558197     t=   297475.0
Qu      75077 E=     3279.1197916881 steps= 1464 RMS= 0.88170E-03 Markov E=    -394.7558197     t=   297480.5
Qu      75078 E=     2966.3417457643 steps= 1206 RMS= 0.89298E-03 Markov E=    -394.7558197     t=   297484.6
Qu      75079 E=     -388.2703293791 steps=  660 RMS= 0.95086E-03 Markov E=    -394.7558197     t=   297486.7
Qu      75080 E=     -376.3210592870 steps=  738 RMS= 0.51850E-03 Markov E=    -394.7558197     t=   297489.3
Qu      75081 E=     -382.5745290155 steps=  916 RMS= 0.69567E-03 Markov E=    -394.7558197     t=   297492.6
Qu      75082 E=     -385.3889526282 steps=  792 RMS= 0.72890E-03 Markov E=    -394.7558197     t=   297495.2
Qu      75083 E=     -385.3773460358 steps=  502 RMS= 0.87424E-03 Markov E=    -394.7558197     t=   297496.7
Qu      75084 E=     2987.0540600744 steps=  980 RMS= 0.87822E-03 Markov E=    -394.7558197     t=   297500.3
Qu      75085 E=     -395.8608078796 steps=  583 RMS= 0.97057E-03 Markov E=    -394.7558197     t=   297502.2
Qu      75086 E=     -388.6019432576 steps=  586 RMS= 0.76030E-03 Markov E=    -395.8608079     t=   297504.1
Qu      75087 E=     -395.6562403220 steps=  444 RMS= 0.77168E-03 Markov E=    -395.8608079     t=   297505.3
Qu      75088 E=     -380.6447539901 steps=  767 RMS= 0.57510E-03 Markov E=    -395.6562403     t=   297507.9
Qu      75089 E=     -382.0154643030 steps=  958 RMS= 0.98662E-03 Markov E=    -395.6562403     t=   297511.2
Qu      75090 E=     -391.3353943688 steps=  544 RMS= 0.89227E-03 Markov E=    -395.6562403     t=   297512.9
Qu      75091 E=     -386.4988182309 steps=  688 RMS= 0.79251E-03 Markov E=    -395.6562403     t=   297515.2
Qu      75092 E=     -384.0584034206 steps=  693 RMS= 0.94318E-03 Markov E=    -395.6562403     t=   297517.5
Qu      75093 E=     -389.9380320956 steps=  490 RMS= 0.87359E-03 Markov E=    -395.6562403     t=   297519.0
Qu      75094 E=     -396.5379239553 steps=  632 RMS= 0.99142E-03 Markov E=    -395.6562403     t=   297521.0
Qu      75095 E=     -348.7974666759 steps=  727 RMS= 0.98108E-03 Markov E=    -396.5379240     t=   297523.5
Qu      75096 E=     -392.4434478081 steps=  524 RMS= 0.75332E-03 Markov E=    -396.5379240     t=   297525.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75097  did not converge
Qu      75097 E=     -387.5370090889 steps=  994 RMS= 0.16642E-01 Markov E=    -396.5379240     t=   297528.9
Qu      75098 E=     -387.2537824114 steps= 1020 RMS= 0.94545E-03 Markov E=    -396.5379240     t=   297532.6
Qu      75099 E=     -383.2507522445 steps=  927 RMS= 0.78401E-03 Markov E=    -396.5379240     t=   297535.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75100  did not converge
Qu      75100 E=     -379.9872605325 steps=  950 RMS= 0.14114     Markov E=    -396.5379240     t=   297539.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      75101 E=     -388.3656547299 steps=  806 RMS= 0.71405E-03 Markov E=    -396.5379240     t=   297542.3
Qu      75102 E=     -396.5336874101 steps=  458 RMS= 0.95945E-03 Markov E=    -396.5379240     t=   297543.6
Qu      75103 E=     -379.6527596114 steps=  881 RMS= 0.86469E-03 Markov E=    -396.5336874     t=   297546.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75104  did not converge
Qu      75104 E=     -386.5173176760 steps=  995 RMS= 0.32235E-01 Markov E=    -396.5336874     t=   297550.3
Qu      75105 E=     -387.8224325684 steps=  529 RMS= 0.79873E-03 Markov E=    -396.5336874     t=   297552.0
Qu      75106 E=     -395.6562292760 steps=  593 RMS= 0.95358E-03 Markov E=    -396.5336874     t=   297553.9
Qu      75107 E=     -395.6657291174 steps=  722 RMS= 0.79756E-03 Markov E=    -396.5336874     t=   297556.3
Qu      75108 E=     -387.1167333695 steps=  752 RMS= 0.91151E-03 Markov E=    -396.5336874     t=   297558.9
Qu      75109 E=     -384.7842506669 steps=  541 RMS= 0.99465E-03 Markov E=    -396.5336874     t=   297560.6
Qu      75110 E=     -387.0535712824 steps=  765 RMS= 0.95798E-03 Markov E=    -396.5336874     t=   297563.3
Qu      75111 E=     -382.8280808422 steps=  743 RMS= 0.88941E-03 Markov E=    -396.5336874     t=   297565.8
Qu      75112 E=     -383.0961400596 steps=  481 RMS= 0.95020E-03 Markov E=    -396.5336874     t=   297567.2
Qu      75113 E=     -381.9012374733 steps=  501 RMS= 0.98944E-03 Markov E=    -396.5336874     t=   297568.7
Qu      75114 E=     -389.9380364532 steps=  480 RMS= 0.96099E-03 Markov E=    -396.5336874     t=   297570.1
Qu      75115 E=     -388.2465302242 steps=  545 RMS= 0.86941E-03 Markov E=    -396.5336874     t=   297571.8
Qu      75116 E=     -396.5336844753 steps=  441 RMS= 0.97295E-03 Markov E=    -396.5336874     t=   297573.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75117  did not converge
Qu      75117 E=     -389.7297220902 steps=  994 RMS= 0.43680     Markov E=    -396.5336845     t=   297576.7
Qu      75118 E=     -385.5459569994 steps=  920 RMS= 0.83428E-03 Markov E=    -396.5336845     t=   297580.0
Qu      75119 E=     -359.7756254636 steps=  567 RMS= 0.82342E-03 Markov E=    -396.5336845     t=   297581.8
Qu      75120 E=     -395.0622260765 steps=  441 RMS= 0.87433E-03 Markov E=    -396.5336845     t=   297583.1
Qu      75121 E=     -384.2898194298 steps=  887 RMS= 0.83825E-03 Markov E=    -396.5336845     t=   297586.2
Qu      75122 E=     -385.5039826205 steps=  960 RMS= 0.68236E-03 Markov E=    -396.5336845     t=   297589.5
Qu      75123 E=     -360.2518329289 steps=  603 RMS= 0.95796E-03 Markov E=    -396.5336845     t=   297591.5
Qu      75124 E=     -394.3505811319 steps=  725 RMS= 0.94397E-03 Markov E=    -396.5336845     t=   297594.0
Qu      75125 E=     -363.6555888737 steps=  849 RMS= 0.96516E-03 Markov E=    -396.5336845     t=   297597.0
Qu      75126 E=     -378.6172472192 steps=  600 RMS= 0.98280E-03 Markov E=    -396.5336845     t=   297598.9
Qu      75127 E=     -387.9855181037 steps=  684 RMS= 0.98379E-03 Markov E=    -396.5336845     t=   297601.2
Qu      75128 E=     -384.8141198411 steps=  801 RMS= 0.93309E-03 Markov E=    -396.5336845     t=   297604.0
Qu      75129 E=     -395.6562272296 steps=  723 RMS= 0.79497E-03 Markov E=    -396.5336845     t=   297606.5
Qu      75130 E=     -383.9439983908 steps=  627 RMS= 0.92428E-03 Markov E=    -396.5336845     t=   297608.5
Qu      75131 E=     -387.0869032405 steps=  506 RMS= 0.93421E-03 Markov E=    -396.5336845     t=   297610.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75132  did not converge
Qu      75132 E=     -372.9001719197 steps=  980 RMS= 0.18434     Markov E=    -396.5336845     t=   297613.5
Qu      75133 E=     -390.6545505150 steps=  874 RMS= 0.76238E-03 Markov E=    -396.5336845     t=   297616.6
WARNING - Quench   75134  did not converge
Qu      75134 E=  1029547.9060961100 steps=10000 RMS= 0.78337     Markov E=    -396.5336845     t=   297660.2
Qu      75135 E=     -396.5336353219 steps=  682 RMS= 0.83031E-03 Markov E=    -396.5336845     t=   297662.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75136  did not converge
Qu      75136 E=     -385.5988015826 steps=  994 RMS= 0.51154E-01 Markov E=    -396.5336353     t=   297666.1
Qu      75137 E=     -388.5359893910 steps=  769 RMS= 0.97036E-03 Markov E=    -396.5336353     t=   297668.6
Qu      75138 E=     -379.3008823161 steps=  743 RMS= 0.81114E-03 Markov E=    -396.5336353     t=   297671.0
Qu      75139 E=     -384.2398552242 steps=  734 RMS= 0.70903E-03 Markov E=    -396.5336353     t=   297673.5
Qu      75140 E=     -393.3003407326 steps=  468 RMS= 0.94983E-03 Markov E=    -396.5336353     t=   297674.9
Qu      75141 E=     -392.8054821659 steps=  451 RMS= 0.89549E-03 Markov E=    -393.3003407     t=   297676.1
Qu      75142 E=     -387.3961386751 steps=  600 RMS= 0.95843E-03 Markov E=    -393.3003407     t=   297678.1
Qu      75143 E=     -397.5110048589 steps=  505 RMS= 0.97584E-03 Markov E=    -393.3003407     t=   297679.6
Qu      75144 E=     -388.1596462872 steps=  614 RMS= 0.89564E-03 Markov E=    -397.5110049     t=   297681.6
Qu      75145 E=     -383.6557951609 steps=  767 RMS= 0.96639E-03 Markov E=    -397.5110049     t=   297684.1
Qu      75146 E=     -397.5109349973 steps=  346 RMS= 0.67872E-03 Markov E=    -397.5110049     t=   297685.0
Qu      75147 E=     -388.9946430230 steps=  652 RMS= 0.92916E-03 Markov E=    -397.5109350     t=   297687.2
Qu      75148 E=     -384.8024148207 steps=  722 RMS= 0.98262E-03 Markov E=    -397.5109350     t=   297689.5
Qu      75149 E=     -397.5109422343 steps=  432 RMS= 0.95808E-03 Markov E=    -397.5109350     t=   297690.7
Qu      75150 E=     -383.6344803824 steps=  611 RMS= 0.96955E-03 Markov E=    -397.5109422     t=   297692.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      75151 E=     -380.1763835578 steps=  912 RMS= 0.75960E-03 Markov E=    -397.5109422     t=   297695.8
Qu      75152 E=     3250.6144349180 steps= 1112 RMS= 0.77936E-03 Markov E=    -397.5109422     t=   297700.0
Qu      75153 E=     -387.2170458183 steps=  476 RMS= 0.93220E-03 Markov E=    -397.5109422     t=   297701.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75154  did not converge
Qu      75154 E=     -386.5026436121 steps=  984 RMS= 0.19247     Markov E=    -397.5109422     t=   297704.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75155  did not converge
Qu      75155 E=     -384.4768102101 steps=  986 RMS= 0.31396E-01 Markov E=    -397.5109422     t=   297708.7
Qu      75156 E=     -380.0201276648 steps=  917 RMS= 0.78666E-03 Markov E=    -397.5109422     t=   297711.8
Qu      75157 E=     -378.0290080356 steps= 1025 RMS= 0.99313E-03 Markov E=    -397.5109422     t=   297715.5
Qu      75158 E=   147181.6118972165 steps= 3815 RMS= 0.95596E-03 Markov E=    -397.5109422     t=   297732.1
Qu      75159 E=     -377.6309150940 steps=  440 RMS= 0.76856E-03 Markov E=    -397.5109422     t=   297733.3
Qu      75160 E=     -392.0041673603 steps=  929 RMS= 0.91879E-03 Markov E=    -397.5109422     t=   297736.5
Qu      75161 E=     -387.7270773709 steps=  382 RMS= 0.77822E-03 Markov E=    -397.5109422     t=   297737.5
Qu      75162 E=     -391.7369144611 steps=  552 RMS= 0.90472E-03 Markov E=    -397.5109422     t=   297739.2
Qu      75163 E=     -392.8054870313 steps=  433 RMS= 0.66216E-03 Markov E=    -397.5109422     t=   297740.4
Qu      75164 E=     -392.1696721748 steps=  478 RMS= 0.78579E-03 Markov E=    -392.8054870     t=   297741.8
Qu      75165 E=     -395.9034564945 steps=  621 RMS= 0.88266E-03 Markov E=    -392.8054870     t=   297743.9
Qu      75166 E=     -383.6320154346 steps=  575 RMS= 0.79682E-03 Markov E=    -395.9034565     t=   297745.7
Qu      75167 E=     -392.1551477294 steps=  675 RMS= 0.86049E-03 Markov E=    -395.9034565     t=   297747.9
Qu      75168 E=     -390.0546724881 steps= 1055 RMS= 0.81082E-03 Markov E=    -395.9034565     t=   297751.6
Qu      75169 E=     -390.0214175171 steps=  594 RMS= 0.99254E-03 Markov E=    -395.9034565     t=   297753.5
Qu      75170 E=     -396.2802680879 steps=  651 RMS= 0.78578E-03 Markov E=    -395.9034565     t=   297755.6
Qu      75171 E=     -390.4305052118 steps=  702 RMS= 0.76169E-03 Markov E=    -396.2802681     t=   297757.9
Qu      75172 E=     1560.8338031149 steps=  698 RMS= 0.74596E-03 Markov E=    -396.2802681     t=   297760.2
Qu      75173 E=     -396.7909634929 steps=  448 RMS= 0.87196E-03 Markov E=    -396.2802681     t=   297761.5
Qu      75174 E=     -388.3078491319 steps=  883 RMS= 0.82233E-03 Markov E=    -396.7909635     t=   297764.7
Qu      75175 E=     -389.7668053193 steps=  471 RMS= 0.76705E-03 Markov E=    -396.7909635     t=   297766.0
Qu      75176 E=     -396.0197019787 steps=  492 RMS= 0.89406E-03 Markov E=    -396.7909635     t=   297767.4
Qu      75177 E=     -391.3317205398 steps=  841 RMS= 0.68763E-03 Markov E=    -396.0197020     t=   297770.3
Qu      75178 E=     2106.8129350365 steps=  510 RMS= 0.99066E-03 Markov E=    -396.0197020     t=   297771.8
Qu      75179 E=     -397.3127692401 steps=  492 RMS= 0.92225E-03 Markov E=    -396.0197020     t=   297773.2
Qu      75180 E=     -387.3271888063 steps=  673 RMS= 0.66789E-03 Markov E=    -397.3127692     t=   297775.4
Qu      75181 E=     -388.3610614384 steps=  612 RMS= 0.96803E-03 Markov E=    -397.3127692     t=   297777.3
Qu      75182 E=     -392.0627756279 steps=  761 RMS= 0.83924E-03 Markov E=    -397.3127692     t=   297779.8
Qu      75183 E=     -391.3486426121 steps=  683 RMS= 0.87751E-03 Markov E=    -397.3127692     t=   297782.0
Qu      75184 E=     -386.7261000859 steps=  495 RMS= 0.95327E-03 Markov E=    -397.3127692     t=   297783.4
Qu      75185 E=     -373.1569796727 steps=  560 RMS= 0.84145E-03 Markov E=    -397.3127692     t=   297785.1
Qu      75186 E=     -398.2088793395 steps=  662 RMS= 0.97242E-03 Markov E=    -397.3127692     t=   297787.2
Qu      75187 E=     -390.7965689679 steps=  767 RMS= 0.98543E-03 Markov E=    -398.2088793     t=   297789.8
Qu      75188 E=     -401.1284251340 steps=  468 RMS= 0.94735E-03 Markov E=    -398.2088793     t=   297791.1
Qu      75189 E=     -391.2096742434 steps=  550 RMS= 0.98537E-03 Markov E=    -401.1284251     t=   297792.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75190  did not converge
Qu      75190 E=     -390.2257863927 steps=  994 RMS= 0.11568     Markov E=    -401.1284251     t=   297796.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75191  did not converge
Qu      75191 E=   603146.7694432227 steps=  495 RMS=  64.088     Markov E=    -401.1284251     t=   297798.5
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      75192 E=     -397.3127750561 steps=  518 RMS= 0.86284E-03 Markov E=    -401.1284251     t=   297800.0
Qu      75193 E=     -384.7388739620 steps=  441 RMS= 0.80040E-03 Markov E=    -401.1284251     t=   297801.1
Qu      75194 E=     -391.3316627332 steps=  635 RMS= 0.80301E-03 Markov E=    -401.1284251     t=   297803.1
Qu      75195 E=     -386.4167043089 steps=  641 RMS= 0.99157E-03 Markov E=    -401.1284251     t=   297805.0
Qu      75196 E=     -400.3209014080 steps=  708 RMS= 0.86798E-03 Markov E=    -401.1284251     t=   297807.4
Qu      75197 E=     -385.4468668637 steps= 1270 RMS= 0.98641E-03 Markov E=    -400.3209014     t=   297812.2
Qu      75198 E=     -398.5486756795 steps=  365 RMS= 0.87959E-03 Markov E=    -400.3209014     t=   297813.2
Qu      75199 E=     -380.6786523447 steps=  694 RMS= 0.98438E-03 Markov E=    -400.3209014     t=   297815.5
Qu      75200 E=     -390.0879441067 steps=  605 RMS= 0.99637E-03 Markov E=    -400.3209014     t=   297817.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      75201 E=     -390.4115504219 steps=  543 RMS= 0.97626E-03 Markov E=    -400.3209014     t=   297819.1
Qu      75202 E=     -389.9463866657 steps=  735 RMS= 0.96252E-03 Markov E=    -400.3209014     t=   297821.5
Qu      75203 E=     -398.7203413592 steps=  433 RMS= 0.96506E-03 Markov E=    -400.3209014     t=   297822.7
Qu      75204 E=     -394.7132918852 steps=  658 RMS= 0.86274E-03 Markov E=    -400.3209014     t=   297824.9
Qu      75205 E=     -390.5280738568 steps=  762 RMS= 0.63204E-03 Markov E=    -400.3209014     t=   297827.4
Qu      75206 E=     -401.1898437000 steps=  547 RMS= 0.73820E-03 Markov E=    -400.3209014     t=   297829.1
Qu      75207 E=     -399.4363786621 steps=  473 RMS= 0.90976E-03 Markov E=    -401.1898437     t=   297830.4
Qu      75208 E=     -393.5429608569 steps=  620 RMS= 0.94841E-03 Markov E=    -399.4363787     t=   297832.5
Qu      75209 E=     -391.6897859606 steps=  538 RMS= 0.78590E-03 Markov E=    -399.4363787     t=   297834.1
Qu      75210 E=     -393.8814705481 steps=  549 RMS= 0.81284E-03 Markov E=    -399.4363787     t=   297835.8
Qu      75211 E=     -390.0302869102 steps=  658 RMS= 0.83505E-03 Markov E=    -399.4363787     t=   297837.9
Qu      75212 E=     -389.8764127941 steps=  587 RMS= 0.96543E-03 Markov E=    -399.4363787     t=   297839.7
Qu      75213 E=     -399.4363814432 steps=  633 RMS= 0.93353E-03 Markov E=    -399.4363787     t=   297841.7
Qu      75214 E=     -382.4898119986 steps=  606 RMS= 0.97223E-03 Markov E=    -399.4363814     t=   297843.7
Qu      75215 E=     -395.1151841933 steps=  446 RMS= 0.94871E-03 Markov E=    -399.4363814     t=   297844.9
Qu      75216 E=     -392.7789435064 steps=  405 RMS= 0.89954E-03 Markov E=    -399.4363814     t=   297846.0
Qu      75217 E=     -379.5126010442 steps= 1546 RMS= 0.96813E-03 Markov E=    -399.4363814     t=   297852.0
Qu      75218 E=     -388.3812034697 steps=  795 RMS= 0.74961E-03 Markov E=    -399.4363814     t=   297854.7
Qu      75219 E=     -401.3819210915 steps=  863 RMS= 0.94099E-03 Markov E=    -399.4363814     t=   297857.5
Qu      75220 E=     -390.6314652046 steps=  717 RMS= 0.96099E-03 Markov E=    -401.3819211     t=   297859.9
Qu      75221 E=     -399.4363293365 steps=  468 RMS= 0.96398E-03 Markov E=    -401.3819211     t=   297861.2
Qu      75222 E=     -384.0358520887 steps=  535 RMS= 0.74418E-03 Markov E=    -399.4363293     t=   297862.8
Qu      75223 E=     -395.0850213171 steps=  475 RMS= 0.90442E-03 Markov E=    -399.4363293     t=   297864.2
Qu      75224 E=     -398.6615631391 steps=  641 RMS= 0.88827E-03 Markov E=    -399.4363293     t=   297866.3
Qu      75225 E=     -385.6678115382 steps=  793 RMS= 0.99448E-03 Markov E=    -399.4363293     t=   297868.9
Qu      75226 E=     -390.9770808289 steps=  446 RMS= 0.87714E-03 Markov E=    -399.4363293     t=   297870.1
Qu      75227 E=     -399.4371998461 steps=  638 RMS= 0.97956E-03 Markov E=    -399.4363293     t=   297872.2
Qu      75228 E=     -390.5850711555 steps=  811 RMS= 0.85690E-03 Markov E=    -399.4371998     t=   297875.0
Qu      75229 E=     -392.7789463827 steps=  440 RMS= 0.98595E-03 Markov E=    -399.4371998     t=   297876.2
Qu      75230 E=     -396.9577721406 steps=  439 RMS= 0.98314E-03 Markov E=    -399.4371998     t=   297877.4
Qu      75231 E=     -389.8686672121 steps=  581 RMS= 0.91652E-03 Markov E=    -399.4371998     t=   297879.2
Qu      75232 E=     -375.9168144700 steps=  645 RMS= 0.93000E-03 Markov E=    -399.4371998     t=   297881.3
Qu      75233 E=     -400.9996469907 steps=  409 RMS= 0.99152E-03 Markov E=    -399.4371998     t=   297882.4
Qu      75234 E=     -400.9996737872 steps=  591 RMS= 0.91445E-03 Markov E=    -400.9996470     t=   297884.3
Qu      75235 E=     -391.0086280928 steps=  594 RMS= 0.89544E-03 Markov E=    -400.9996738     t=   297886.2
Qu      75236 E=     -388.6640908829 steps=  545 RMS= 0.81135E-03 Markov E=    -400.9996738     t=   297887.9
Qu      75237 E=     -394.6584297561 steps=  670 RMS= 0.87694E-03 Markov E=    -400.9996738     t=   297890.1
Qu      75238 E=     -393.3519772149 steps=  585 RMS= 0.91963E-03 Markov E=    -400.9996738     t=   297891.9
Qu      75239 E=     -390.9770898129 steps=  452 RMS= 0.96848E-03 Markov E=    -400.9996738     t=   297893.1
Qu      75240 E=     -391.7509232227 steps=  878 RMS= 0.87772E-03 Markov E=    -400.9996738     t=   297896.2
Qu      75241 E=     -399.4241609069 steps=  469 RMS= 0.71068E-03 Markov E=    -400.9996738     t=   297897.5
Qu      75242 E=     -390.1343077333 steps=  962 RMS= 0.61193E-03 Markov E=    -400.9996738     t=   297900.8
Qu      75243 E=     -390.7530328646 steps=  810 RMS= 0.91132E-03 Markov E=    -400.9996738     t=   297903.6
Qu      75244 E=     -390.6253809530 steps=  564 RMS= 0.95397E-03 Markov E=    -400.9996738     t=   297905.3
Qu      75245 E=     -390.3473341980 steps=  582 RMS= 0.93943E-03 Markov E=    -400.9996738     t=   297907.1
Qu      75246 E=     -392.9592831367 steps=  652 RMS= 0.48187E-03 Markov E=    -400.9996738     t=   297909.3
Qu      75247 E=     -398.1226335989 steps=  536 RMS= 0.96462E-03 Markov E=    -400.9996738     t=   297910.9
Qu      75248 E=     -399.5192529954 steps=  501 RMS= 0.68102E-03 Markov E=    -400.9996738     t=   297912.4
Qu      75249 E=     -398.2207064379 steps=  624 RMS= 0.81234E-03 Markov E=    -399.5192530     t=   297914.4
Qu      75250 E=     2981.1912855673 steps=  780 RMS= 0.83565E-03 Markov E=    -398.2207064     t=   297917.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      75251 E=     -384.1868403009 steps=  484 RMS= 0.89131E-03 Markov E=    -398.2207064     t=   297918.5
Qu      75252 E=     -399.1660603630 steps=  753 RMS= 0.93575E-03 Markov E=    -398.2207064     t=   297921.1
Qu      75253 E=     -392.0431165493 steps=  858 RMS= 0.90984E-03 Markov E=    -399.1660604     t=   297924.0
Qu      75254 E=     -383.0447532935 steps=  733 RMS= 0.89004E-03 Markov E=    -399.1660604     t=   297926.5
Qu      75255 E=     -389.5580750806 steps=  458 RMS= 0.93381E-03 Markov E=    -399.1660604     t=   297927.8
Qu      75256 E=     -374.7225516147 steps=  916 RMS= 0.77199E-03 Markov E=    -399.1660604     t=   297931.0
Qu      75257 E=     -399.1660499223 steps=  521 RMS= 0.94919E-03 Markov E=    -399.1660604     t=   297932.6
Qu      75258 E=     -391.9064266356 steps=  476 RMS= 0.81204E-03 Markov E=    -399.1660499     t=   297933.9
Qu      75259 E=     -392.9548177103 steps=  659 RMS= 0.98480E-03 Markov E=    -399.1660499     t=   297936.1
Qu      75260 E=     -393.9713802289 steps=  563 RMS= 0.67212E-03 Markov E=    -399.1660499     t=   297937.9
Qu      75261 E=     -399.1660690155 steps=  592 RMS= 0.68869E-03 Markov E=    -399.1660499     t=   297939.7
Qu      75262 E=     -382.2965211859 steps=  816 RMS= 0.98622E-03 Markov E=    -399.1660690     t=   297942.6
Qu      75263 E=     -399.1660838647 steps=  551 RMS= 0.89881E-03 Markov E=    -399.1660690     t=   297944.3
Qu      75264 E=     -399.1660135001 steps=  274 RMS= 0.96979E-03 Markov E=    -399.1660839     t=   297944.9
Qu      75265 E=     -381.3796822946 steps=  661 RMS= 0.98038E-03 Markov E=    -399.1660135     t=   297947.1
Qu      75266 E=     -399.1660496023 steps=  440 RMS= 0.97979E-03 Markov E=    -399.1660135     t=   297948.3
Qu      75267 E=     -399.1660771668 steps=  403 RMS= 0.87760E-03 Markov E=    -399.1660496     t=   297949.4
Qu      75268 E=     -392.6649425945 steps=  814 RMS= 0.82098E-03 Markov E=    -399.1660772     t=   297952.3
Qu      75269 E=     -392.0693168404 steps=  471 RMS= 0.95881E-03 Markov E=    -399.1660772     t=   297953.7
Qu      75270 E=     -389.5303252475 steps=  943 RMS= 0.72334E-03 Markov E=    -399.1660772     t=   297957.0
Qu      75271 E=     3285.2486100470 steps=  581 RMS= 0.99169E-03 Markov E=    -399.1660772     t=   297958.9
Qu      75272 E=     -390.6724229585 steps=  923 RMS= 0.63598E-03 Markov E=    -399.1660772     t=   297962.2
Qu      75273 E=     -389.3893747691 steps=  674 RMS= 0.76455E-03 Markov E=    -399.1660772     t=   297964.3
Qu      75274 E=     -398.3853075045 steps=  971 RMS= 0.93319E-03 Markov E=    -399.1660772     t=   297967.8
Qu      75275 E=     -399.1699479193 steps=  923 RMS= 0.74990E-03 Markov E=    -399.1660772     t=   297971.0
Qu      75276 E=     -399.1663900715 steps=  675 RMS= 0.89621E-03 Markov E=    -399.1699479     t=   297973.3
Qu      75277 E=     -386.6482230429 steps=  778 RMS= 0.74369E-03 Markov E=    -399.1663901     t=   297975.9
Qu      75278 E=     -398.2244653333 steps=  723 RMS= 0.82625E-03 Markov E=    -399.1663901     t=   297978.3
Qu      75279 E=     -387.3619646702 steps=  437 RMS= 0.81709E-03 Markov E=    -398.2244653     t=   297979.5
Qu      75280 E=     -394.6463542309 steps=  406 RMS= 0.73533E-03 Markov E=    -398.2244653     t=   297980.6
Qu      75281 E=     -399.1660541305 steps=  468 RMS= 0.96920E-03 Markov E=    -398.2244653     t=   297981.9
Qu      75282 E=     -398.2207230515 steps=  735 RMS= 0.63190E-03 Markov E=    -399.1660541     t=   297984.4
Qu      75283 E=     -400.0852190767 steps=  439 RMS= 0.85726E-03 Markov E=    -399.1660541     t=   297985.6
Qu      75284 E=     -399.1660698839 steps=  430 RMS= 0.92236E-03 Markov E=    -400.0852191     t=   297986.8
Qu      75285 E=     -387.4424880734 steps=  947 RMS= 0.99893E-03 Markov E=    -399.1660699     t=   297990.2
Qu      75286 E=     -399.1660564080 steps=  439 RMS= 0.95933E-03 Markov E=    -399.1660699     t=   297991.4
Qu      75287 E=     -389.1807449557 steps=  805 RMS= 0.93929E-03 Markov E=    -399.1660564     t=   297994.2
Qu      75288 E=     -398.3715282137 steps= 1116 RMS= 0.94377E-03 Markov E=    -399.1660564     t=   297998.2
Qu      75289 E=     -398.3714665803 steps=  766 RMS= 0.98894E-03 Markov E=    -399.1660564     t=   298000.8
Qu      75290 E=     -398.3714935481 steps=  315 RMS= 0.92117E-03 Markov E=    -398.3714666     t=   298001.6
Qu      75291 E=     -377.8037866923 steps=  744 RMS= 0.94396E-03 Markov E=    -398.3714935     t=   298004.1
Qu      75292 E=     -387.8854479353 steps=  863 RMS= 0.88185E-03 Markov E=    -398.3714935     t=   298007.0
Qu      75293 E=     -399.1660720029 steps=  476 RMS= 0.84182E-03 Markov E=    -398.3714935     t=   298008.3
Qu      75294 E=     -399.1660671425 steps=  394 RMS= 0.88226E-03 Markov E=    -399.1660720     t=   298009.4
Qu      75295 E=     -382.9564688190 steps=  848 RMS= 0.92908E-03 Markov E=    -399.1660671     t=   298012.3
Qu      75296 E=     -399.1660752267 steps=  494 RMS= 0.82369E-03 Markov E=    -399.1660671     t=   298013.8
Qu      75297 E=     -393.5590269441 steps=  546 RMS= 0.81120E-03 Markov E=    -399.1660752     t=   298015.5
Qu      75298 E=     -399.1660742224 steps=  371 RMS= 0.94577E-03 Markov E=    -399.1660752     t=   298016.4
Qu      75299 E=     -382.1463509274 steps=  889 RMS= 0.82754E-03 Markov E=    -399.1660742     t=   298019.5
Qu      75300 E=     -393.9713683738 steps=  487 RMS= 0.78078E-03 Markov E=    -399.1660742     t=   298020.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      75301 E=     -399.1660519348 steps=  560 RMS= 0.94441E-03 Markov E=    -399.1660742     t=   298022.7
Qu      75302 E=     -389.8341536623 steps=  838 RMS= 0.80997E-03 Markov E=    -399.1660519     t=   298025.6
Qu      75303 E=     -399.1660851312 steps=  525 RMS= 0.88953E-03 Markov E=    -399.1660519     t=   298027.1
Qu      75304 E=     -390.4343225671 steps=  674 RMS= 0.65579E-03 Markov E=    -399.1660851     t=   298029.4
Qu      75305 E=     -390.0633753482 steps=  837 RMS= 0.99782E-03 Markov E=    -399.1660851     t=   298032.2
Qu      75306 E=     -385.6359524183 steps=  456 RMS= 0.99796E-03 Markov E=    -399.1660851     t=   298033.5
Qu      75307 E=     -386.0578060105 steps=  576 RMS= 0.91025E-03 Markov E=    -399.1660851     t=   298035.2
Qu      75308 E=     -398.2207228525 steps=  415 RMS= 0.88096E-03 Markov E=    -399.1660851     t=   298036.4
Qu      75309 E=     -389.3181735402 steps=  580 RMS= 0.78370E-03 Markov E=    -399.1660851     t=   298038.2
Qu      75310 E=     -396.2862185676 steps=  313 RMS= 0.96458E-03 Markov E=    -399.1660851     t=   298038.9
Qu      75311 E=     -387.0983991831 steps=  444 RMS= 0.87443E-03 Markov E=    -399.1660851     t=   298040.2
Qu      75312 E=     -399.1660788287 steps=  487 RMS= 0.94376E-03 Markov E=    -399.1660851     t=   298041.6
Qu      75313 E=     -383.5507188502 steps=  746 RMS= 0.84321E-03 Markov E=    -399.1660788     t=   298044.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75314  did not converge
Qu      75314 E=     -390.9273214187 steps=  994 RMS=  8.7225     Markov E=    -399.1660788     t=   298047.5
Qu      75315 E=     -390.9062813196 steps=  499 RMS= 0.87938E-03 Markov E=    -399.1660788     t=   298049.0
Qu      75316 E=     -399.1660735057 steps=  496 RMS= 0.86020E-03 Markov E=    -399.1660788     t=   298050.4
Qu      75317 E=     -391.1321218289 steps=  534 RMS= 0.77711E-03 Markov E=    -399.1660735     t=   298052.0
Qu      75318 E=     -399.1660709097 steps=  420 RMS= 0.99717E-03 Markov E=    -399.1660735     t=   298053.1
Qu      75319 E=     -394.3895013782 steps=  473 RMS= 0.82240E-03 Markov E=    -399.1660709     t=   298054.5
Qu      75320 E=     -399.2001256933 steps=  673 RMS= 0.98867E-03 Markov E=    -399.1660709     t=   298056.7
Qu      75321 E=     -391.1602411326 steps=  791 RMS= 0.71507E-03 Markov E=    -399.2001257     t=   298059.5
Qu      75322 E=     -384.0935868450 steps=  588 RMS= 0.93249E-03 Markov E=    -399.2001257     t=   298061.4
Qu      75323 E=     -388.8940005622 steps=  487 RMS= 0.76721E-03 Markov E=    -399.2001257     t=   298062.8
Qu      75324 E=     -389.3893662039 steps=  839 RMS= 0.95196E-03 Markov E=    -399.2001257     t=   298065.6
Qu      75325 E=     -399.1660909148 steps=  826 RMS= 0.56624E-03 Markov E=    -399.2001257     t=   298068.5
Qu      75326 E=     -389.5686688854 steps=  916 RMS= 0.94588E-03 Markov E=    -399.1660909     t=   298071.7
Qu      75327 E=     -390.6238095766 steps=  509 RMS= 0.93216E-03 Markov E=    -399.1660909     t=   298073.2
Qu      75328 E=     -389.7646247380 steps=  566 RMS= 0.82548E-03 Markov E=    -399.1660909     t=   298075.0
Qu      75329 E=     -380.0600525234 steps=  512 RMS= 0.47672E-03 Markov E=    -399.1660909     t=   298076.5
Qu      75330 E=     -396.0297404881 steps=  860 RMS= 0.95832E-03 Markov E=    -399.1660909     t=   298079.5
Qu      75331 E=     -388.4647105806 steps=  410 RMS= 0.82310E-03 Markov E=    -396.0297405     t=   298080.6
Qu      75332 E=     -396.0297384382 steps=  458 RMS= 0.96592E-03 Markov E=    -396.0297405     t=   298081.9
Qu      75333 E=     -374.9247336428 steps=  768 RMS= 0.63412E-03 Markov E=    -396.0297384     t=   298084.5
Qu      75334 E=     -391.1186708652 steps=  628 RMS= 0.95840E-03 Markov E=    -396.0297384     t=   298086.5
Qu      75335 E=     -393.3184886363 steps=  475 RMS= 0.96501E-03 Markov E=    -396.0297384     t=   298087.8
Qu      75336 E=     -389.6898071711 steps=  652 RMS= 0.98285E-03 Markov E=    -396.0297384     t=   298089.9
Qu      75337 E=     -391.1187590425 steps=  477 RMS= 0.94251E-03 Markov E=    -396.0297384     t=   298091.3
Qu      75338 E=     -390.7713722015 steps=  561 RMS= 0.75600E-03 Markov E=    -396.0297384     t=   298093.0
Qu      75339 E=     -374.8969584554 steps=  683 RMS= 0.73285E-03 Markov E=    -396.0297384     t=   298095.2
Qu      75340 E=     -366.3264597417 steps=  552 RMS= 0.97862E-03 Markov E=    -396.0297384     t=   298097.0
Qu      75341 E=     -393.3185122851 steps=  449 RMS= 0.94307E-03 Markov E=    -396.0297384     t=   298098.2
Qu      75342 E=     -386.4880041640 steps=  692 RMS= 0.98665E-03 Markov E=    -396.0297384     t=   298100.6
Qu      75343 E=     -377.3933125123 steps=  494 RMS= 0.91650E-03 Markov E=    -396.0297384     t=   298102.0
Qu      75344 E=     -395.1265180634 steps=  419 RMS= 0.85065E-03 Markov E=    -396.0297384     t=   298103.2
Qu      75345 E=     -389.9460550648 steps=  451 RMS= 0.91016E-03 Markov E=    -395.1265181     t=   298104.4
Qu      75346 E=     -374.6807496949 steps=  483 RMS= 0.92462E-03 Markov E=    -395.1265181     t=   298105.8
Qu      75347 E=     -394.9407204529 steps=  655 RMS= 0.79184E-03 Markov E=    -395.1265181     t=   298107.8
Qu      75348 E=     -390.3441683756 steps=  605 RMS= 0.72881E-03 Markov E=    -394.9407205     t=   298109.7
Qu      75349 E=     -395.7828387235 steps=  755 RMS= 0.76602E-03 Markov E=    -394.9407205     t=   298112.3
Qu      75350 E=     -395.7908912001 steps=  645 RMS= 0.83700E-03 Markov E=    -395.7828387     t=   298114.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      75351 E=     -388.8894002333 steps=  653 RMS= 0.87170E-03 Markov E=    -395.7908912     t=   298116.6
Qu      75352 E=     -395.8740607689 steps=  535 RMS= 0.82281E-03 Markov E=    -395.7908912     t=   298118.2
Qu      75353 E=     -392.9622690158 steps=  658 RMS= 0.88783E-03 Markov E=    -395.8740608     t=   298120.3
Qu      75354 E=     -392.3787416725 steps=  561 RMS= 0.82975E-03 Markov E=    -395.8740608     t=   298122.0
Qu      75355 E=     -395.6541755241 steps=  928 RMS= 0.80467E-03 Markov E=    -395.8740608     t=   298125.2
Qu      75356 E=     -389.5263448796 steps=  553 RMS= 0.93451E-03 Markov E=    -395.8740608     t=   298126.9
Qu      75357 E=     -395.1713903295 steps=  416 RMS= 0.96259E-03 Markov E=    -395.8740608     t=   298128.1
Qu      75358 E=     -392.4028768817 steps=  549 RMS= 0.98674E-03 Markov E=    -395.8740608     t=   298129.8
Qu      75359 E=     -384.0614296498 steps=  464 RMS= 0.84517E-03 Markov E=    -395.8740608     t=   298131.1
Qu      75360 E=     -395.8740587148 steps=  492 RMS= 0.90056E-03 Markov E=    -395.8740608     t=   298132.5
Qu      75361 E=     -386.4160530211 steps=  884 RMS= 0.99122E-03 Markov E=    -395.8740587     t=   298135.7
Qu      75362 E=   159466.6331912132 steps= 4881 RMS= 0.91253E-03 Markov E=    -395.8740587     t=   298156.8
Qu      75363 E=     -395.8747529377 steps=  606 RMS= 0.93460E-03 Markov E=    -395.8740587     t=   298158.7
Qu      75364 E=     -388.1550075632 steps=  713 RMS= 0.76439E-03 Markov E=    -395.8747529     t=   298161.0
Qu      75365 E=     -395.8740513797 steps=  393 RMS= 0.92389E-03 Markov E=    -395.8747529     t=   298162.1
Qu      75366 E=     -393.0418344481 steps=  690 RMS= 0.95796E-03 Markov E=    -395.8740514     t=   298164.3
Qu      75367 E=     -390.6221277074 steps=  549 RMS= 0.92786E-03 Markov E=    -395.8740514     t=   298166.0
Qu      75368 E=     -395.8740491659 steps=  491 RMS= 0.89331E-03 Markov E=    -395.8740514     t=   298167.4
Qu      75369 E=     -382.0221950493 steps=  456 RMS= 0.84584E-03 Markov E=    -395.8740492     t=   298168.7
Qu      75370 E=     -380.5104462083 steps=  646 RMS= 0.99135E-03 Markov E=    -395.8740492     t=   298170.9
Qu      75371 E=     -389.2962713502 steps=  488 RMS= 0.97845E-03 Markov E=    -395.8740492     t=   298172.3
Qu      75372 E=     -386.1615983105 steps=  704 RMS= 0.87636E-03 Markov E=    -395.8740492     t=   298174.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75373  did not converge
Qu      75373 E=     -388.8452258914 steps=  986 RMS= 0.18403E-01 Markov E=    -395.8740492     t=   298178.4
Qu      75374 E=     -374.5913765632 steps=  708 RMS= 0.79005E-03 Markov E=    -395.8740492     t=   298180.7
Qu      75375 E=     -388.2023629852 steps=  680 RMS= 0.93675E-03 Markov E=    -395.8740492     t=   298182.9
Qu      75376 E=     -393.9780963588 steps=  396 RMS= 0.91157E-03 Markov E=    -395.8740492     t=   298184.0
Qu      75377 E=     -388.6130057120 steps=  455 RMS= 0.98545E-03 Markov E=    -393.9780964     t=   298185.3
Qu      75378 E=     -395.8740082141 steps=  398 RMS= 0.98189E-03 Markov E=    -393.9780964     t=   298186.3
Qu      75379 E=     -392.0383804265 steps=  980 RMS= 0.87757E-03 Markov E=    -395.8740082     t=   298189.9
Qu      75380 E=     -373.5337052774 steps=  669 RMS= 0.83452E-03 Markov E=    -395.8740082     t=   298192.2
Qu      75381 E=     -395.8740114552 steps=  486 RMS= 0.99223E-03 Markov E=    -395.8740082     t=   298193.6
Qu      75382 E=     -390.2240665791 steps=  414 RMS= 0.90018E-03 Markov E=    -395.8740115     t=   298194.7
Qu      75383 E=     -384.6525691130 steps=  784 RMS= 0.95547E-03 Markov E=    -395.8740115     t=   298197.4
Qu      75384 E=     -393.0976850680 steps=  717 RMS= 0.68514E-03 Markov E=    -395.8740115     t=   298199.7
Qu      75385 E=     -395.8739418639 steps=  395 RMS= 0.96342E-03 Markov E=    -395.8740115     t=   298200.8
Qu      75386 E=     -387.5573440019 steps=  541 RMS= 0.97205E-03 Markov E=    -395.8739419     t=   298202.4
Qu      75387 E=     -398.1182027318 steps=  704 RMS= 0.81528E-03 Markov E=    -395.8739419     t=   298204.8
Qu      75388 E=     -398.1182071179 steps=  527 RMS= 0.77730E-03 Markov E=    -398.1182027     t=   298206.4
Qu      75389 E=     -397.6197628900 steps=  724 RMS= 0.99718E-03 Markov E=    -398.1182071     t=   298208.8
Qu      75390 E=     -397.6257214130 steps=  764 RMS= 0.73119E-03 Markov E=    -397.6197629     t=   298211.3
Qu      75391 E=     -379.0443923381 steps=  442 RMS= 0.97667E-03 Markov E=    -397.6257214     t=   298212.6
Qu      75392 E=     -398.1182026578 steps=  427 RMS= 0.96966E-03 Markov E=    -397.6257214     t=   298213.7
Qu      75393 E=     -392.5776296850 steps=  504 RMS= 0.97712E-03 Markov E=    -398.1182027     t=   298215.2
Qu      75394 E=     -398.0842173454 steps=  914 RMS= 0.85535E-03 Markov E=    -398.1182027     t=   298218.4
Qu      75395 E=     -394.0418377634 steps=  614 RMS= 0.81354E-03 Markov E=    -398.0842173     t=   298220.3
Qu      75396 E=     -389.2948610286 steps=  619 RMS= 0.98673E-03 Markov E=    -398.0842173     t=   298222.3
Qu      75397 E=     -380.3641744891 steps=  525 RMS= 0.90771E-03 Markov E=    -398.0842173     t=   298223.9
Qu      75398 E=     -394.1041430321 steps=  709 RMS= 0.97364E-03 Markov E=    -398.0842173     t=   298226.3
Qu      75399 E=     -377.8824726683 steps=  475 RMS= 0.87128E-03 Markov E=    -398.0842173     t=   298227.6
Qu      75400 E=     -390.8996557828 steps=  807 RMS= 0.84583E-03 Markov E=    -398.0842173     t=   298230.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      75401 E=     -393.8540076198 steps=  856 RMS= 0.50108E-03 Markov E=    -398.0842173     t=   298233.4
Qu      75402 E=     -389.2253964503 steps=  752 RMS= 0.79608E-03 Markov E=    -398.0842173     t=   298235.9
Qu      75403 E=     -398.1181625046 steps=  356 RMS= 0.93053E-03 Markov E=    -398.0842173     t=   298236.8
Qu      75404 E=     -398.1181889127 steps=  395 RMS= 0.91230E-03 Markov E=    -398.1181625     t=   298237.9
Qu      75405 E=     -393.8538449960 steps=  504 RMS= 0.92245E-03 Markov E=    -398.1181889     t=   298239.4
Qu      75406 E=     -389.9228645077 steps=  624 RMS= 0.68970E-03 Markov E=    -398.1181889     t=   298241.3
Qu      75407 E=     -380.9102569486 steps=  651 RMS= 0.80802E-03 Markov E=    -398.1181889     t=   298243.5
Qu      75408 E=     -398.1181871832 steps=  346 RMS= 0.89977E-03 Markov E=    -398.1181889     t=   298244.4
Qu      75409 E=     -394.1959466222 steps=  706 RMS= 0.95009E-03 Markov E=    -398.1181872     t=   298246.7
Qu      75410 E=     -391.4947206985 steps=  829 RMS= 0.91368E-03 Markov E=    -394.1959466     t=   298249.4
Qu      75411 E=     -380.3804074505 steps=  663 RMS= 0.73320E-03 Markov E=    -394.1959466     t=   298251.4
Qu      75412 E=     -392.5776384070 steps=  517 RMS= 0.99310E-03 Markov E=    -394.1959466     t=   298253.0
Qu      75413 E=     -392.2254165229 steps=  480 RMS= 0.87167E-03 Markov E=    -394.1959466     t=   298254.4
Qu      75414 E=     -394.0418343633 steps=  583 RMS= 0.85530E-03 Markov E=    -392.2254165     t=   298256.2
Qu      75415 E=     -394.0214468393 steps=  869 RMS= 0.85743E-03 Markov E=    -394.0418344     t=   298259.2
Qu      75416 E=     -394.7669257667 steps=  889 RMS= 0.97384E-03 Markov E=    -394.0214468     t=   298262.3
Qu      75417 E=     -394.7383020297 steps=  477 RMS= 0.79488E-03 Markov E=    -394.7669258     t=   298263.7
Qu      75418 E=     -392.6151881422 steps=  512 RMS= 0.75699E-03 Markov E=    -394.7383020     t=   298265.2
Qu      75419 E=     -397.4989803499 steps=  694 RMS= 0.81875E-03 Markov E=    -392.6151881     t=   298267.5
Qu      75420 E=     -393.7115766309 steps=  411 RMS= 0.92241E-03 Markov E=    -397.4989803     t=   298268.6
Qu      75421 E=     -386.2660312133 steps=  683 RMS= 0.62657E-03 Markov E=    -393.7115766     t=   298270.8
Qu      75422 E=     -391.4267989771 steps=  846 RMS= 0.92487E-03 Markov E=    -393.7115766     t=   298273.8
Qu      75423 E=     -393.7115705012 steps=  418 RMS= 0.92403E-03 Markov E=    -393.7115766     t=   298274.9
Qu      75424 E=     -389.4002364055 steps=  783 RMS= 0.68279E-03 Markov E=    -393.7115705     t=   298277.7
Qu      75425 E=     -387.5593231599 steps=  691 RMS= 0.96090E-03 Markov E=    -393.7115705     t=   298279.9
Qu      75426 E=     -393.7115934397 steps=  472 RMS= 0.95007E-03 Markov E=    -393.7115705     t=   298281.3
Qu      75427 E=     -393.7115838171 steps=  433 RMS= 0.88032E-03 Markov E=    -393.7115934     t=   298282.5
Qu      75428 E=     -384.5940508261 steps=  580 RMS= 0.92908E-03 Markov E=    -393.7115838     t=   298284.3
Qu      75429 E=     -366.8997119582 steps=  642 RMS= 0.97561E-03 Markov E=    -393.7115838     t=   298286.4
Qu      75430 E=     -390.8336997600 steps=  669 RMS= 0.90069E-03 Markov E=    -393.7115838     t=   298288.6
Qu      75431 E=     -371.6757950493 steps=  934 RMS= 0.68976E-03 Markov E=    -393.7115838     t=   298291.9
Qu      75432 E=     -380.7630798817 steps=  669 RMS= 0.92669E-03 Markov E=    -393.7115838     t=   298294.1
Qu      75433 E=     -393.0190655574 steps=  447 RMS= 0.82256E-03 Markov E=    -393.7115838     t=   298295.4
Qu      75434 E=     -393.0190545280 steps=  402 RMS= 0.94618E-03 Markov E=    -393.0190656     t=   298296.5
Qu      75435 E=     -390.1834717962 steps=  718 RMS= 0.93879E-03 Markov E=    -393.0190545     t=   298298.9
Qu      75436 E=     -382.2075372242 steps=  852 RMS= 0.75541E-03 Markov E=    -393.0190545     t=   298302.0
Qu      75437 E=     -393.0190386144 steps=  339 RMS= 0.86783E-03 Markov E=    -393.0190545     t=   298302.8
Qu      75438 E=     -395.9547020394 steps=  601 RMS= 0.82894E-03 Markov E=    -393.0190386     t=   298304.7
Qu      75439 E=     -391.2030476513 steps=  401 RMS= 0.96389E-03 Markov E=    -395.9547020     t=   298305.8
Qu      75440 E=     -389.5037616532 steps=  711 RMS= 0.97989E-03 Markov E=    -395.9547020     t=   298308.2
Qu      75441 E=     -378.0720052973 steps=  669 RMS= 0.93356E-03 Markov E=    -395.9547020     t=   298310.4
Qu      75442 E=     -383.0398893370 steps=  728 RMS= 0.95808E-03 Markov E=    -395.9547020     t=   298312.9
Qu      75443 E=     -383.0959774935 steps=  977 RMS= 0.86168E-03 Markov E=    -395.9547020     t=   298316.4
Qu      75444 E=     -394.3379231337 steps=  385 RMS= 0.90759E-03 Markov E=    -395.9547020     t=   298317.4
Qu      75445 E=     -380.6766133947 steps=  394 RMS= 0.65418E-03 Markov E=    -394.3379231     t=   298318.5
Qu      75446 E=     -385.6559382985 steps=  759 RMS= 0.98830E-03 Markov E=    -394.3379231     t=   298321.1
Qu      75447 E=     -395.9546787231 steps=  352 RMS= 0.97245E-03 Markov E=    -394.3379231     t=   298322.0
Qu      75448 E=     -393.9258236995 steps=  478 RMS= 0.96531E-03 Markov E=    -395.9546787     t=   298323.4
Qu      75449 E=     -391.1545496804 steps=  428 RMS= 0.89233E-03 Markov E=    -393.9258237     t=   298324.6
Qu      75450 E=     -373.6364625227 steps=  605 RMS= 0.95674E-03 Markov E=    -393.9258237     t=   298326.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      75451 E=     -393.9258312153 steps=  369 RMS= 0.82578E-03 Markov E=    -393.9258237     t=   298327.5
Qu      75452 E=     -382.5351395138 steps=  642 RMS= 0.83549E-03 Markov E=    -393.9258312     t=   298329.6
Qu      75453 E=     -393.9258339414 steps=  443 RMS= 0.94850E-03 Markov E=    -393.9258312     t=   298330.9
Qu      75454 E=     -382.1694748877 steps=  417 RMS= 0.87011E-03 Markov E=    -393.9258339     t=   298332.0
Qu      75455 E=     -384.2649410370 steps=  406 RMS= 0.98440E-03 Markov E=    -393.9258339     t=   298333.2
Qu      75456 E=     -387.3967855498 steps=  898 RMS= 0.72096E-03 Markov E=    -393.9258339     t=   298336.3
Qu      75457 E=     -394.7759764598 steps=  950 RMS= 0.90610E-03 Markov E=    -393.9258339     t=   298339.8
Qu      75458 E=     -396.5060762206 steps=  621 RMS= 0.93969E-03 Markov E=    -394.7759765     t=   298341.8
Qu      75459 E=     -388.2752887393 steps=  768 RMS= 0.77640E-03 Markov E=    -396.5060762     t=   298344.5
Qu      75460 E=     -392.6511021733 steps=  374 RMS= 0.93606E-03 Markov E=    -396.5060762     t=   298345.5
Qu      75461 E=     -396.8418963001 steps=  492 RMS= 0.81642E-03 Markov E=    -396.5060762     t=   298346.9
Qu      75462 E=     -390.7109231529 steps=  682 RMS= 0.96947E-03 Markov E=    -396.8418963     t=   298349.1
Qu      75463 E=     -393.1810591781 steps=  576 RMS= 0.97055E-03 Markov E=    -396.8418963     t=   298350.9
Qu      75464 E=     -382.3299725579 steps=  650 RMS= 0.80631E-03 Markov E=    -396.8418963     t=   298353.0
Qu      75465 E=     -391.4323832938 steps=  501 RMS= 0.90797E-03 Markov E=    -396.8418963     t=   298354.5
Qu      75466 E=     -384.9985019639 steps=  551 RMS= 0.70384E-03 Markov E=    -396.8418963     t=   298356.1
Qu      75467 E=     3315.8412597356 steps=  867 RMS= 0.76499E-03 Markov E=    -396.8418963     t=   298359.2
Qu      75468 E=     -390.7437713981 steps=  739 RMS= 0.80741E-03 Markov E=    -396.8418963     t=   298361.7
Qu      75469 E=     -391.4051127009 steps=  720 RMS= 0.87923E-03 Markov E=    -396.8418963     t=   298364.1
Qu      75470 E=     -392.7982140507 steps=  784 RMS= 0.90255E-03 Markov E=    -396.8418963     t=   298366.8
Qu      75471 E=     -397.9059476288 steps=  647 RMS= 0.87910E-03 Markov E=    -392.7982141     t=   298368.9
Qu      75472 E=     -390.4562152153 steps=  704 RMS= 0.89437E-03 Markov E=    -397.9059476     t=   298371.2
Qu      75473 E=     -385.9073565191 steps=  673 RMS= 0.90579E-03 Markov E=    -397.9059476     t=   298373.4
Qu      75474 E=     -396.8417597979 steps=  587 RMS= 0.98433E-03 Markov E=    -397.9059476     t=   298375.2
Qu      75475 E=     -397.9213431379 steps=  402 RMS= 0.90484E-03 Markov E=    -397.9059476     t=   298376.3
Qu      75476 E=     -389.1729594723 steps=  630 RMS= 0.77832E-03 Markov E=    -397.9213431     t=   298378.4
Qu      75477 E=     -390.0227482486 steps=  537 RMS= 0.79337E-03 Markov E=    -397.9213431     t=   298380.0
Qu      75478 E=     -387.5934411718 steps=  699 RMS= 0.99979E-03 Markov E=    -397.9213431     t=   298382.4
Qu      75479 E=     -391.0458244173 steps=  729 RMS= 0.85826E-03 Markov E=    -397.9213431     t=   298384.7
Qu      75480 E=     -382.3612939141 steps=  668 RMS= 0.80601E-03 Markov E=    -397.9213431     t=   298386.9
Qu      75481 E=     -383.1167871837 steps=  564 RMS= 0.75817E-03 Markov E=    -397.9213431     t=   298388.7
Qu      75482 E=     -392.1489514249 steps=  583 RMS= 0.80215E-03 Markov E=    -397.9213431     t=   298390.5
Qu      75483 E=     -393.0513749261 steps=  481 RMS= 0.95874E-03 Markov E=    -397.9213431     t=   298391.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75484  did not converge
Qu      75484 E=   613656.0091733136 steps= 5172 RMS= 0.11726E-01 Markov E=    -397.9213431     t=   298414.9
Qu      75485 E=     -390.7441137605 steps=  764 RMS= 0.93369E-03 Markov E=    -397.9213431     t=   298417.4
Qu      75486 E=     -397.9213154985 steps=  388 RMS= 0.88845E-03 Markov E=    -397.9213431     t=   298418.5
Qu      75487 E=     -392.6989656475 steps=  491 RMS= 0.97278E-03 Markov E=    -397.9213155     t=   298419.9
Qu      75488 E=     -393.6293132232 steps=  558 RMS= 0.95550E-03 Markov E=    -397.9213155     t=   298421.7
Qu      75489 E=     -388.1847022060 steps=  514 RMS= 0.98577E-03 Markov E=    -397.9213155     t=   298423.2
Qu      75490 E=     -397.9213488930 steps=  412 RMS= 0.97552E-03 Markov E=    -397.9213155     t=   298424.3
Qu      75491 E=     -392.0615217451 steps=  531 RMS= 0.90305E-03 Markov E=    -397.9213489     t=   298425.9
Qu      75492 E=     -392.1489345294 steps=  461 RMS= 0.82125E-03 Markov E=    -397.9213489     t=   298427.3
Qu      75493 E=     -397.9213735752 steps=  412 RMS= 0.87361E-03 Markov E=    -397.9213489     t=   298428.5
Qu      75494 E=     -385.5824082643 steps=  441 RMS= 0.99726E-03 Markov E=    -397.9213736     t=   298429.9
Qu      75495 E=     -397.9213650566 steps=  650 RMS= 0.69761E-03 Markov E=    -397.9213736     t=   298432.4
Qu      75496 E=     -397.9895688711 steps=  771 RMS= 0.95483E-03 Markov E=    -397.9213651     t=   298435.5
Qu      75497 E=     -387.8412720422 steps=  919 RMS= 0.98664E-03 Markov E=    -397.9895689     t=   298439.5
Qu      75498 E=     -401.4755922837 steps=  906 RMS= 0.86539E-03 Markov E=    -397.9895689     t=   298443.4
Qu      75499 E=     -394.5569781016 steps=  446 RMS= 0.93882E-03 Markov E=    -401.4755923     t=   298444.8
Qu      75500 E=     -383.2700404634 steps=  452 RMS= 0.97913E-03 Markov E=    -401.4755923     t=   298446.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      75501 E=     -387.2905137467 steps=  555 RMS= 0.97039E-03 Markov E=    -401.4755923     t=   298448.2
Qu      75502 E=     -399.5573484402 steps=  552 RMS= 0.95052E-03 Markov E=    -401.4755923     t=   298450.2
Qu      75503 E=     -400.2057821665 steps=  928 RMS= 0.79660E-03 Markov E=    -401.4755923     t=   298454.3
Qu      75504 E=     -395.1352635967 steps=  555 RMS= 0.98470E-03 Markov E=    -400.2057822     t=   298456.2
Qu      75505 E=     -400.1742575273 steps=  368 RMS= 0.96616E-03 Markov E=    -400.2057822     t=   298457.3
Qu      75506 E=     -381.4472071597 steps=  645 RMS= 0.89761E-03 Markov E=    -400.1742575     t=   298459.8
Qu      75507 E=     -400.6334515341 steps=  678 RMS= 0.69330E-03 Markov E=    -400.1742575     t=   298462.5
Qu      75508 E=     3309.9853974413 steps=  639 RMS= 0.99161E-03 Markov E=    -400.6334515     t=   298465.0
Qu      75509 E=     -401.9957686468 steps=  416 RMS= 0.95933E-03 Markov E=    -400.6334515     t=   298466.3
Qu      75510 E=     -397.9056606313 steps=  876 RMS= 0.88049E-03 Markov E=    -401.9957686     t=   298469.8
Qu      75511 E=     -384.2739083240 steps=  777 RMS= 0.95403E-03 Markov E=    -401.9957686     t=   298473.1
Qu      75512 E=     -388.5843890447 steps=  888 RMS= 0.92002E-03 Markov E=    -401.9957686     t=   298476.9
Qu      75513 E=     -391.1253772717 steps=  566 RMS= 0.85236E-03 Markov E=    -401.9957686     t=   298478.9
Qu      75514 E=     -400.0524954751 steps=  595 RMS= 0.90079E-03 Markov E=    -401.9957686     t=   298481.2
Qu      75515 E=     -400.0529603340 steps=  598 RMS= 0.72762E-03 Markov E=    -401.9957686     t=   298483.4
Qu      75516 E=     -401.9465119792 steps=  470 RMS= 0.70938E-03 Markov E=    -401.9957686     t=   298484.9
Qu      75517 E=     -401.9465034175 steps=  414 RMS= 0.95143E-03 Markov E=    -401.9465120     t=   298486.1
Qu      75518 E=     -394.8586958815 steps=  538 RMS= 0.70942E-03 Markov E=    -401.9465034     t=   298488.1
Qu      75519 E=     -393.6500533003 steps=  859 RMS= 0.97534E-03 Markov E=    -401.9465034     t=   298491.7
Qu      75520 E=     -395.4289860215 steps=  470 RMS= 0.98688E-03 Markov E=    -401.9465034     t=   298493.2
Qu      75521 E=     -394.7199327609 steps=  620 RMS= 0.95335E-03 Markov E=    -401.9465034     t=   298495.5
Qu      75522 E=     -395.4290261052 steps=  525 RMS= 0.92302E-03 Markov E=    -401.9465034     t=   298497.3
Qu      75523 E=     -395.4289962355 steps=  544 RMS= 0.91961E-03 Markov E=    -401.9465034     t=   298499.2
Qu      75524 E=     -392.8175770627 steps=  700 RMS= 0.93000E-03 Markov E=    -401.9465034     t=   298501.9
Qu      75525 E=     -401.9464853687 steps=  398 RMS= 0.94287E-03 Markov E=    -401.9465034     t=   298503.1
Qu      75526 E=     -401.9464860583 steps=  328 RMS= 0.80376E-03 Markov E=    -401.9464854     t=   298504.0
Qu      75527 E=     -386.1588979134 steps=  873 RMS= 0.98290E-03 Markov E=    -401.9464861     t=   298507.7
Qu      75528 E=     -390.4696264182 steps=  689 RMS= 0.94553E-03 Markov E=    -401.9464861     t=   298510.3
Qu      75529 E=     -393.0063073040 steps=  683 RMS= 0.65818E-03 Markov E=    -401.9464861     t=   298513.0
Qu      75530 E=     -396.4416452296 steps=  808 RMS= 0.98286E-03 Markov E=    -401.9464861     t=   298516.2
Qu      75531 E=     -396.1777488985 steps=  979 RMS= 0.60515E-03 Markov E=    -401.9464861     t=   298520.4
Qu      75532 E=     3274.4154834998 steps= 1285 RMS= 0.88591E-03 Markov E=    -401.9464861     t=   298526.2
Qu      75533 E=     3276.8171617702 steps=  897 RMS= 0.87881E-03 Markov E=    -401.9464861     t=   298530.0
Qu      75534 E=     -400.0468539395 steps=  396 RMS= 0.85369E-03 Markov E=    -401.9464861     t=   298531.2
Qu      75535 E=     -401.9461654291 steps=  594 RMS= 0.74685E-03 Markov E=    -401.9464861     t=   298533.4
Qu      75536 E=     -388.9482602275 steps=  687 RMS= 0.91814E-03 Markov E=    -401.9461654     t=   298536.0
Qu      75537 E=     -372.4609640688 steps=  823 RMS= 0.70663E-03 Markov E=    -401.9461654     t=   298539.5
Qu      75538 E=     -401.9464838765 steps=  425 RMS= 0.92415E-03 Markov E=    -401.9461654     t=   298540.8
Qu      75539 E=     -389.3898604782 steps=  609 RMS= 0.88978E-03 Markov E=    -401.9464839     t=   298543.0
Qu      75540 E=     -400.6335516657 steps=  742 RMS= 0.98025E-03 Markov E=    -401.9464839     t=   298546.0
Qu      75541 E=     -396.1822823731 steps=  844 RMS= 0.79995E-03 Markov E=    -400.6335517     t=   298549.5
Qu      75542 E=     -400.1347971155 steps=  446 RMS= 0.99512E-03 Markov E=    -400.6335517     t=   298550.9
Qu      75543 E=     -400.6335734010 steps=  700 RMS= 0.69960E-03 Markov E=    -400.1347971     t=   298553.7
Qu      75544 E=     -400.6337192689 steps=  722 RMS= 0.80785E-03 Markov E=    -400.6335734     t=   298556.7
Qu      75545 E=     -395.4506676584 steps=  738 RMS= 0.83132E-03 Markov E=    -400.6337193     t=   298559.6
Qu      75546 E=     -402.6513071358 steps=  420 RMS= 0.85878E-03 Markov E=    -400.6337193     t=   298560.9
Qu      75547 E=     -402.6513378356 steps=  403 RMS= 0.95284E-03 Markov E=    -402.6513071     t=   298562.1
Qu      75548 E=     -393.8952070927 steps=  684 RMS= 0.90494E-03 Markov E=    -402.6513378     t=   298564.8
Qu      75549 E=     2983.1568540316 steps=  957 RMS= 0.75775E-03 Markov E=    -402.6513378     t=   298568.9
Qu      75550 E=     -400.6335415904 steps=  759 RMS= 0.92400E-03 Markov E=    -402.6513378     t=   298572.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      75551 E=     -400.6242571853 steps=  709 RMS= 0.51878E-03 Markov E=    -400.6335416     t=   298574.9
Qu      75552 E=     -400.6335451087 steps=  937 RMS= 0.94005E-03 Markov E=    -400.6242572     t=   298579.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75553  did not converge
Qu      75553 E=   613665.0649573796 steps= 7635 RMS= 0.36532E-02 Markov E=    -400.6335451     t=   298621.4
Qu      75554 E=     -387.0570140937 steps=  557 RMS= 0.77631E-03 Markov E=    -400.6335451     t=   298623.4
Qu      75555 E=     -387.3347467750 steps=  503 RMS= 0.95437E-03 Markov E=    -400.6335451     t=   298625.1
Qu      75556 E=     -400.6335675215 steps=  734 RMS= 0.97309E-03 Markov E=    -400.6335451     t=   298628.1
Qu      75557 E=     -391.1237442198 steps=  785 RMS= 0.64205E-03 Markov E=    -400.6335675     t=   298631.4
Qu      75558 E=     -397.1186731337 steps=  858 RMS= 0.88635E-03 Markov E=    -400.6335675     t=   298635.0
Qu      75559 E=     -389.0342839986 steps=  617 RMS= 0.85034E-03 Markov E=    -400.6335675     t=   298637.3
Qu      75560 E=     -401.9464636201 steps=  568 RMS= 0.95354E-03 Markov E=    -400.6335675     t=   298639.3
Qu      75561 E=     -401.9464957658 steps=  443 RMS= 0.87068E-03 Markov E=    -401.9464636     t=   298640.7
Qu      75562 E=     -397.5341429554 steps=  692 RMS= 0.67936E-03 Markov E=    -401.9464958     t=   298643.4
Qu      75563 E=     -398.3441409343 steps=  441 RMS= 0.93678E-03 Markov E=    -401.9464958     t=   298644.8
Qu      75564 E=     -393.1226906418 steps=  382 RMS= 0.95383E-03 Markov E=    -401.9464958     t=   298645.8
Qu      75565 E=     -394.6434457444 steps=  443 RMS= 0.93961E-03 Markov E=    -401.9464958     t=   298647.2
Qu      75566 E=     -401.9957493514 steps=  423 RMS= 0.95624E-03 Markov E=    -401.9464958     t=   298648.5
Qu      75567 E=     -387.3675946987 steps=  725 RMS= 0.63172E-03 Markov E=    -401.9957494     t=   298651.5
Qu      75568 E=     -396.3567937369 steps=  523 RMS= 0.96514E-03 Markov E=    -401.9957494     t=   298653.2
Qu      75569 E=     -401.9465109648 steps=  515 RMS= 0.91524E-03 Markov E=    -401.9957494     t=   298655.0
Qu      75570 E=     -400.6337109139 steps=  707 RMS= 0.93855E-03 Markov E=    -401.9465110     t=   298657.9
Qu      75571 E=     -395.2610990271 steps=  628 RMS= 0.97676E-03 Markov E=    -401.9465110     t=   298660.2
Qu      75572 E=     -391.7094425647 steps=  692 RMS= 0.98040E-03 Markov E=    -401.9465110     t=   298662.9
Qu      75573 E=     -390.1129170677 steps=  823 RMS= 0.55814E-03 Markov E=    -401.9465110     t=   298666.3
Qu      75574 E=     -388.4507497879 steps=  820 RMS= 0.66817E-03 Markov E=    -401.9465110     t=   298669.6
Qu      75575 E=     -399.0258076930 steps=  587 RMS= 0.98751E-03 Markov E=    -401.9465110     t=   298671.7
Qu      75576 E=     3278.5055470129 steps=  663 RMS= 0.91162E-03 Markov E=    -401.9465110     t=   298674.3
Qu      75577 E=     -401.9957589701 steps=  378 RMS= 0.83217E-03 Markov E=    -401.9465110     t=   298675.4
Qu      75578 E=     -401.9957761430 steps=  475 RMS= 0.69485E-03 Markov E=    -401.9957590     t=   298677.0
Qu      75579 E=     -383.3816373204 steps=  840 RMS= 0.86416E-03 Markov E=    -401.9957761     t=   298680.5
Qu      75580 E=     -397.9965054327 steps=  785 RMS= 0.86477E-03 Markov E=    -401.9957761     t=   298683.8
Qu      75581 E=     -382.5682803072 steps= 1314 RMS= 0.92258E-03 Markov E=    -401.9957761     t=   298690.0
Qu      75582 E=     -395.1496933769 steps=  693 RMS= 0.98698E-03 Markov E=    -401.9957761     t=   298692.6
Qu      75583 E=     -388.5035661201 steps=  518 RMS= 0.96684E-03 Markov E=    -401.9957761     t=   298694.4
Qu      75584 E=     -392.5400602880 steps=  743 RMS= 0.88358E-03 Markov E=    -401.9957761     t=   298697.4
Qu      75585 E=     -380.1293869168 steps= 1048 RMS= 0.73696E-03 Markov E=    -401.9957761     t=   298702.0
Qu      75586 E=     -400.6335621175 steps=  703 RMS= 0.57189E-03 Markov E=    -401.9957761     t=   298704.8
Qu      75587 E=     -398.7439808449 steps=  598 RMS= 0.90575E-03 Markov E=    -401.9957761     t=   298707.0
Qu      75588 E=     -391.9013907489 steps=  671 RMS= 0.66303E-03 Markov E=    -401.9957761     t=   298709.5
Qu      75589 E=     -401.9957451665 steps=  335 RMS= 0.90723E-03 Markov E=    -401.9957761     t=   298710.4
Qu      75590 E=     -394.3968893542 steps=  629 RMS= 0.94783E-03 Markov E=    -401.9957452     t=   298712.9
Qu      75591 E=     -396.2506968066 steps=  474 RMS= 0.70796E-03 Markov E=    -401.9957452     t=   298714.4
Qu      75592 E=     -396.7047534741 steps=  877 RMS= 0.93008E-03 Markov E=    -401.9957452     t=   298718.2
Qu      75593 E=     -395.4290004671 steps=  641 RMS= 0.97589E-03 Markov E=    -401.9957452     t=   298720.6
Qu      75594 E=     -397.3305880094 steps=  721 RMS= 0.69543E-03 Markov E=    -401.9957452     t=   298723.5
Qu      75595 E=     -385.6160796282 steps=  540 RMS= 0.96872E-03 Markov E=    -401.9957452     t=   298725.3
Qu      75596 E=     -396.9122854633 steps=  626 RMS= 0.80748E-03 Markov E=    -401.9957452     t=   298727.7
Qu      75597 E=     -387.8922761944 steps=  526 RMS= 0.95704E-03 Markov E=    -401.9957452     t=   298729.5
Qu      75598 E=     -400.5679926207 steps=  543 RMS= 0.97199E-03 Markov E=    -401.9957452     t=   298731.4
Qu      75599 E=     -391.6194758988 steps=  471 RMS= 0.98449E-03 Markov E=    -400.5679926     t=   298733.0
Qu      75600 E=     -394.2541951519 steps=  387 RMS= 0.82208E-03 Markov E=    -400.5679926     t=   298734.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      75601 E=     -391.4472314411 steps=  902 RMS= 0.67909E-03 Markov E=    -400.5679926     t=   298737.9
Qu      75602 E=     2094.8628613822 steps=  902 RMS= 0.82652E-03 Markov E=    -400.5679926     t=   298741.8
Qu      75603 E=     -387.4935254755 steps=  793 RMS= 0.93481E-03 Markov E=    -400.5679926     t=   298745.0
Qu      75604 E=     -401.0363654715 steps=  734 RMS= 0.98550E-03 Markov E=    -400.5679926     t=   298748.0
Qu      75605 E=     -400.5680040391 steps=  471 RMS= 0.82387E-03 Markov E=    -401.0363655     t=   298749.5
Qu      75606 E=     -395.8008485905 steps=  568 RMS= 0.97230E-03 Markov E=    -401.0363655     t=   298751.6
Qu      75607 E=     -401.0363592644 steps=  352 RMS= 0.83490E-03 Markov E=    -401.0363655     t=   298752.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75608  did not converge
Qu      75608 E=  2550345.4699681080 steps= 4795 RMS= 0.45088E-01 Markov E=    -401.0363593     t=   298778.1
Qu      75609 E=     -395.5236543965 steps=  911 RMS= 0.73458E-03 Markov E=    -401.0363593     t=   298782.0
Qu      75610 E=     -379.7998166967 steps=  695 RMS= 0.99152E-03 Markov E=    -401.0363593     t=   298784.8
Qu      75611 E=     -396.3101312825 steps=  423 RMS= 0.87772E-03 Markov E=    -401.0363593     t=   298786.1
Qu      75612 E=     -388.3949010726 steps=  753 RMS= 0.80794E-03 Markov E=    -401.0363593     t=   298789.2
Qu      75613 E=     -385.2320774305 steps=  704 RMS= 0.57803E-03 Markov E=    -401.0363593     t=   298792.0
Qu      75614 E=     -391.4377755323 steps=  886 RMS= 0.59393E-03 Markov E=    -401.0363593     t=   298795.7
Qu      75615 E=     -396.8127537740 steps=  514 RMS= 0.96003E-03 Markov E=    -401.0363593     t=   298797.5
Qu      75616 E=     -395.6093496220 steps=  776 RMS= 0.84434E-03 Markov E=    -401.0363593     t=   298800.7
Qu      75617 E=     -386.1703058620 steps= 1059 RMS= 0.87424E-03 Markov E=    -401.0363593     t=   298805.5
Qu      75618 E=     -401.0842796997 steps=  374 RMS= 0.92200E-03 Markov E=    -401.0363593     t=   298806.7
Qu      75619 E=     -401.1695697893 steps=  376 RMS= 0.98679E-03 Markov E=    -401.0842797     t=   298807.8
Qu      75620 E=     -394.7631581941 steps=  731 RMS= 0.94024E-03 Markov E=    -401.1695698     t=   298810.7
Qu      75621 E=     3277.9057440838 steps=  898 RMS= 0.92944E-03 Markov E=    -401.1695698     t=   298814.6
Qu      75622 E=     -371.9763925468 steps=  540 RMS= 0.98231E-03 Markov E=    -401.1695698     t=   298816.6
Qu      75623 E=     -401.1695456228 steps=  387 RMS= 0.91338E-03 Markov E=    -401.1695698     t=   298817.7
Qu      75624 E=     -392.8036791340 steps=  851 RMS= 0.94138E-03 Markov E=    -401.1695456     t=   298821.2
Qu      75625 E=     -392.7919753265 steps=  956 RMS= 0.95979E-03 Markov E=    -401.1695456     t=   298825.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75626  did not converge
Qu      75626 E=   600951.4808470188 steps= 9282 RMS= 0.13798E-01 Markov E=    -401.1695456     t=   298876.8
Qu      75627 E=     -392.1080997715 steps=  439 RMS= 0.78514E-03 Markov E=    -401.1695456     t=   298878.1
Qu      75628 E=     -396.9902989728 steps=  721 RMS= 0.63691E-03 Markov E=    -401.1695456     t=   298881.1
Qu      75629 E=     -401.1695782304 steps=  431 RMS= 0.96859E-03 Markov E=    -401.1695456     t=   298882.4
Qu      75630 E=     3271.6379730764 steps=  814 RMS= 0.66999E-03 Markov E=    -401.1695782     t=   298885.9
Qu      75631 E=     -394.4182627222 steps=  969 RMS= 0.96259E-03 Markov E=    -401.1695782     t=   298890.1
Qu      75632 E=     -392.7239740304 steps=  764 RMS= 0.95488E-03 Markov E=    -401.1695782     t=   298893.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75633  did not converge
Qu      75633 E=     -400.2750273055 steps=  991 RMS= 0.25253E-02 Markov E=    -401.1695782     t=   298897.9
Qu      75634 E=     -391.7722310729 steps=  707 RMS= 0.98032E-03 Markov E=    -401.1695782     t=   298900.7
Qu      75635 E=     -391.6263106631 steps=  950 RMS= 0.98242E-03 Markov E=    -401.1695782     t=   298904.8
Qu      75636 E=     -393.3933790907 steps=  820 RMS= 0.55070E-03 Markov E=    -401.1695782     t=   298908.2
Qu      75637 E=     -400.4318116840 steps=  384 RMS= 0.82619E-03 Markov E=    -401.1695782     t=   298909.3
Qu      75638 E=     -392.9213676945 steps=  587 RMS= 0.98183E-03 Markov E=    -400.4318117     t=   298911.5
Qu      75639 E=     -391.3317975869 steps=  800 RMS= 0.85897E-03 Markov E=    -400.4318117     t=   298914.9
Qu      75640 E=     -395.5723545198 steps=  427 RMS= 0.99279E-03 Markov E=    -400.4318117     t=   298916.3
Qu      75641 E=     -392.7193314383 steps= 1174 RMS= 0.61797E-03 Markov E=    -400.4318117     t=   298921.4
Qu      75642 E=     -391.7752623205 steps=  917 RMS= 0.87493E-03 Markov E=    -392.7193314     t=   298925.3
Qu      75643 E=     -391.7752566581 steps=  403 RMS= 0.77176E-03 Markov E=    -391.7752623     t=   298926.5
Qu      75644 E=     -381.5142424471 steps=  986 RMS= 0.86636E-03 Markov E=    -391.7752567     t=   298930.6
Qu      75645 E=     -391.7753173836 steps=  704 RMS= 0.75797E-03 Markov E=    -391.7752567     t=   298933.4
Qu      75646 E=     -391.7752651890 steps=  534 RMS= 0.92269E-03 Markov E=    -391.7753174     t=   298935.2
Qu      75647 E=     -376.0562734581 steps=  757 RMS= 0.64902E-03 Markov E=    -391.7752652     t=   298938.3
Qu      75648 E=     -391.7752478409 steps=  398 RMS= 0.69820E-03 Markov E=    -391.7752652     t=   298939.4
Qu      75649 E=     -391.7751726121 steps=  752 RMS= 0.73826E-03 Markov E=    -391.7752478     t=   298942.4
Qu      75650 E=     -395.1185044499 steps=  466 RMS= 0.99242E-03 Markov E=    -391.7751726     t=   298944.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      75651 E=     -393.8456835786 steps=  688 RMS= 0.77855E-03 Markov E=    -395.1185044     t=   298946.7
Qu      75652 E=     -394.1875058276 steps= 1003 RMS= 0.96159E-03 Markov E=    -395.1185044     t=   298951.1
Qu      75653 E=     -395.1185360164 steps=  772 RMS= 0.75056E-03 Markov E=    -394.1875058     t=   298954.3
Qu      75654 E=     -389.1328049048 steps=  524 RMS= 0.62071E-03 Markov E=    -395.1185360     t=   298956.0
Qu      75655 E=     -394.0216804929 steps=  611 RMS= 0.82537E-03 Markov E=    -395.1185360     t=   298958.3
Qu      75656 E=     -394.1697868073 steps=  867 RMS= 0.45388E-03 Markov E=    -395.1185360     t=   298961.9
Qu      75657 E=     -391.2521971723 steps=  783 RMS= 0.61147E-03 Markov E=    -394.1697868     t=   298965.1
Qu      75658 E=     -386.1401743466 steps=  751 RMS= 0.91880E-03 Markov E=    -391.2521972     t=   298968.0
Qu      75659 E=     -391.6606746623 steps=  577 RMS= 0.94413E-03 Markov E=    -391.2521972     t=   298970.1
Qu      75660 E=     -391.9185717248 steps=  609 RMS= 0.89285E-03 Markov E=    -391.6606747     t=   298972.2
Qu      75661 E=     -393.2864478059 steps=  533 RMS= 0.70105E-03 Markov E=    -391.9185717     t=   298974.0
Qu      75662 E=     -389.2954637367 steps=  541 RMS= 0.97589E-03 Markov E=    -393.2864478     t=   298975.9
Qu      75663 E=     -393.2864207260 steps=  600 RMS= 0.83063E-03 Markov E=    -393.2864478     t=   298978.1
Qu      75664 E=     -386.8555914741 steps=  846 RMS= 0.81508E-03 Markov E=    -393.2864207     t=   298981.4
Qu      75665 E=     -391.6596748144 steps=  844 RMS= 0.75659E-03 Markov E=    -393.2864207     t=   298984.9
Qu      75666 E=     -390.5885491381 steps=  976 RMS= 0.98723E-03 Markov E=    -391.6596748     t=   298989.0
Qu      75667 E=     -391.7682584741 steps=  754 RMS= 0.98411E-03 Markov E=    -390.5885491     t=   298992.0
Qu      75668 E=     -386.6397138184 steps=  838 RMS= 0.94301E-03 Markov E=    -391.7682585     t=   298995.3
Qu      75669 E=     -391.7684485092 steps=  608 RMS= 0.86939E-03 Markov E=    -391.7682585     t=   298997.6
Qu      75670 E=     -394.1927874696 steps=  503 RMS= 0.79935E-03 Markov E=    -391.7684485     t=   298999.2
WARNING - Quench   75671  did not converge
Qu      75671 E=  1066006.3713451230 steps=10000 RMS= 0.56299     Markov E=    -394.1927875     t=   299052.5
Qu      75672 E=     -393.6400714661 steps=  620 RMS= 0.86724E-03 Markov E=    -394.1927875     t=   299054.8
Qu      75673 E=     -396.1149862151 steps=  576 RMS= 0.94154E-03 Markov E=    -393.6400715     t=   299056.9
Qu      75674 E=     -385.4071051500 steps=  635 RMS= 0.74082E-03 Markov E=    -396.1149862     t=   299059.3
Qu      75675 E=     -396.1149694538 steps=  464 RMS= 0.71001E-03 Markov E=    -396.1149862     t=   299060.8
Qu      75676 E=     -396.1149134131 steps=  450 RMS= 0.89342E-03 Markov E=    -396.1149695     t=   299062.2
Qu      75677 E=     -380.8268636311 steps=  851 RMS= 0.77481E-03 Markov E=    -396.1149134     t=   299065.8
Qu      75678 E=     -391.3733372538 steps=  776 RMS= 0.94152E-03 Markov E=    -396.1149134     t=   299068.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75679  did not converge
Qu      75679 E=  1015572.5164795870 steps= 8109 RMS= 0.14010E-01 Markov E=    -396.1149134     t=   299113.4
Qu      75680 E=     -384.8551780702 steps=  923 RMS= 0.98871E-03 Markov E=    -396.1149134     t=   299117.4
Qu      75681 E=     -394.6239870328 steps=  775 RMS= 0.90428E-03 Markov E=    -396.1149134     t=   299120.6
Qu      75682 E=     -394.6242945137 steps=  726 RMS= 0.98058E-03 Markov E=    -396.1149134     t=   299123.5
Qu      75683 E=     -396.1149677774 steps=  588 RMS= 0.87642E-03 Markov E=    -394.6242945     t=   299125.6
Qu      75684 E=     -396.1149460645 steps=  390 RMS= 0.95742E-03 Markov E=    -396.1149678     t=   299126.7
Qu      75685 E=     -393.6617133946 steps=  782 RMS= 0.88812E-03 Markov E=    -396.1149461     t=   299129.8
Qu      75686 E=     -394.2679388282 steps=  765 RMS= 0.81442E-03 Markov E=    -393.6617134     t=   299132.9
Qu      75687 E=     -397.4529403639 steps=  585 RMS= 0.70489E-03 Markov E=    -394.2679388     t=   299135.0
Qu      75688 E=     2974.8901654866 steps=  748 RMS= 0.70605E-03 Markov E=    -397.4529404     t=   299138.0
Qu      75689 E=     -397.4529133407 steps=  611 RMS= 0.96375E-03 Markov E=    -397.4529404     t=   299140.3
Qu      75690 E=     -390.4628634108 steps=  555 RMS= 0.89515E-03 Markov E=    -397.4529133     t=   299142.2
Qu      75691 E=     -397.4529217769 steps=  730 RMS= 0.77157E-03 Markov E=    -397.4529133     t=   299145.1
Qu      75692 E=     -400.9716129524 steps=  815 RMS= 0.96560E-03 Markov E=    -397.4529218     t=   299148.5
Qu      75693 E=     -399.6459658701 steps=  416 RMS= 0.93746E-03 Markov E=    -400.9716130     t=   299149.8
Qu      75694 E=     -399.6459917078 steps=  538 RMS= 0.92330E-03 Markov E=    -399.6459659     t=   299151.7
Qu      75695 E=     -396.2885179336 steps=  445 RMS= 0.99854E-03 Markov E=    -399.6459917     t=   299153.1
Qu      75696 E=     -399.6459791656 steps=  450 RMS= 0.98255E-03 Markov E=    -399.6459917     t=   299154.5
Qu      75697 E=     -399.6459980021 steps=  439 RMS= 0.98861E-03 Markov E=    -399.6459792     t=   299155.9
Qu      75698 E=     -359.0787975516 steps=  774 RMS= 0.89888E-03 Markov E=    -399.6459980     t=   299159.1
Qu      75699 E=     -389.2226168253 steps=  697 RMS= 0.91901E-03 Markov E=    -399.6459980     t=   299161.8
Qu      75700 E=     -397.9592644442 steps=  613 RMS= 0.67158E-03 Markov E=    -399.6459980     t=   299164.1
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      75701 E=     -399.1841513905 steps=  492 RMS= 0.75792E-03 Markov E=    -399.6459980     t=   299165.8
Qu      75702 E=     -386.8099655087 steps=  427 RMS= 0.95288E-03 Markov E=    -399.1841514     t=   299167.1
Qu      75703 E=     -394.4726529651 steps=  683 RMS= 0.95186E-03 Markov E=    -399.1841514     t=   299169.8
Qu      75704 E=     -393.6489806745 steps=  466 RMS= 0.86325E-03 Markov E=    -399.1841514     t=   299171.3
Qu      75705 E=     -399.2610870250 steps=  500 RMS= 0.97862E-03 Markov E=    -399.1841514     t=   299173.0
Qu      75706 E=     -394.8693499638 steps=  649 RMS= 0.93492E-03 Markov E=    -399.2610870     t=   299175.5
Qu      75707 E=     -399.1841927410 steps=  494 RMS= 0.94059E-03 Markov E=    -399.2610870     t=   299177.2
Qu      75708 E=     -397.5780462987 steps=  422 RMS= 0.86004E-03 Markov E=    -399.1841927     t=   299178.5
Qu      75709 E=     -396.0665588325 steps=  511 RMS= 0.90819E-03 Markov E=    -397.5780463     t=   299180.3
Qu      75710 E=     -380.9409476952 steps=  696 RMS= 0.67976E-03 Markov E=    -396.0665588     t=   299183.0
Qu      75711 E=     -394.4229545142 steps=  422 RMS= 0.91296E-03 Markov E=    -396.0665588     t=   299184.3
Qu      75712 E=     -389.6981298308 steps=  409 RMS= 0.89586E-03 Markov E=    -394.4229545     t=   299185.5
Qu      75713 E=     -394.4229469876 steps=  290 RMS= 0.97371E-03 Markov E=    -394.4229545     t=   299186.3
Qu      75714 E=     -394.5336128160 steps=  649 RMS= 0.93180E-03 Markov E=    -394.4229470     t=   299188.8
Qu      75715 E=     2934.4868833161 steps=  884 RMS= 0.99617E-03 Markov E=    -394.5336128     t=   299192.5
Qu      75716 E=     -395.3152330028 steps=  373 RMS= 0.90336E-03 Markov E=    -394.5336128     t=   299193.6
Qu      75717 E=     -391.6497187074 steps=  821 RMS= 0.89011E-03 Markov E=    -395.3152330     t=   299197.0
Qu      75718 E=     -399.3927419654 steps=  582 RMS= 0.82433E-03 Markov E=    -395.3152330     t=   299199.2
Qu      75719 E=     -399.1841830073 steps=  525 RMS= 0.95408E-03 Markov E=    -399.3927420     t=   299201.0
Qu      75720 E=     -382.1691728486 steps=  790 RMS= 0.78904E-03 Markov E=    -399.1841830     t=   299204.2
Qu      75721 E=     -390.8302908322 steps=  702 RMS= 0.61683E-03 Markov E=    -399.1841830     t=   299206.9
Qu      75722 E=     -398.5639703790 steps=  580 RMS= 0.63897E-03 Markov E=    -399.1841830     t=   299209.2
Qu      75723 E=     -397.2649799532 steps=  318 RMS= 0.99307E-03 Markov E=    -398.5639704     t=   299210.0
Qu      75724 E=     -393.2759794362 steps=  678 RMS= 0.72020E-03 Markov E=    -398.5639704     t=   299212.7
Qu      75725 E=     -390.2066079591 steps=  611 RMS= 0.99722E-03 Markov E=    -398.5639704     t=   299215.0
Qu      75726 E=     -398.5639490064 steps=  463 RMS= 0.97689E-03 Markov E=    -398.5639704     t=   299216.5
Qu      75727 E=     -398.5639428680 steps=  378 RMS= 0.80268E-03 Markov E=    -398.5639490     t=   299217.6
Qu      75728 E=     -394.3602111786 steps=  457 RMS= 0.89607E-03 Markov E=    -398.5639429     t=   299219.1
Qu      75729 E=     -392.8240393622 steps=  744 RMS= 0.91774E-03 Markov E=    -398.5639429     t=   299222.1
Qu      75730 E=     -392.8030504904 steps=  966 RMS= 0.62386E-03 Markov E=    -398.5639429     t=   299226.2
Qu      75731 E=     -390.2209162119 steps=  749 RMS= 0.88513E-03 Markov E=    -398.5639429     t=   299229.2
Qu      75732 E=     -400.7096159829 steps=  612 RMS= 0.95719E-03 Markov E=    -398.5639429     t=   299231.6
Qu      75733 E=     -392.7491311118 steps=  661 RMS= 0.95611E-03 Markov E=    -400.7096160     t=   299234.2
Qu      75734 E=     -399.5754757131 steps=  512 RMS= 0.94988E-03 Markov E=    -400.7096160     t=   299235.9
Qu      75735 E=     -396.5431569205 steps=  416 RMS= 0.87916E-03 Markov E=    -399.5754757     t=   299237.2
Qu      75736 E=     -397.0185107865 steps=  382 RMS= 0.89806E-03 Markov E=    -399.5754757     t=   299238.3
Qu      75737 E=     -397.0185185616 steps=  461 RMS= 0.82810E-03 Markov E=    -399.5754757     t=   299239.8
Qu      75738 E=     -398.3231200348 steps=  329 RMS= 0.90136E-03 Markov E=    -399.5754757     t=   299240.7
Qu      75739 E=     2081.8618618116 steps=  424 RMS= 0.99356E-03 Markov E=    -398.3231200     t=   299242.0
Qu      75740 E=     -395.4128312701 steps=  766 RMS= 0.98629E-03 Markov E=    -398.3231200     t=   299245.1
Qu      75741 E=     -398.8588551204 steps=  455 RMS= 0.91557E-03 Markov E=    -395.4128313     t=   299246.6
Qu      75742 E=     -404.7854844901 steps=  345 RMS= 0.99607E-03 Markov E=    -398.8588551     t=   299247.5
Qu      75743 E=     -393.5953254727 steps=  851 RMS= 0.76136E-03 Markov E=    -404.7854845     t=   299251.0
Qu      75744 E=     -395.5795968784 steps=  411 RMS= 0.99682E-03 Markov E=    -404.7854845     t=   299252.3
Qu      75745 E=     -389.8020898131 steps=  866 RMS= 0.96714E-03 Markov E=    -404.7854845     t=   299255.9
Qu      75746 E=     -395.5795981746 steps=  439 RMS= 0.94720E-03 Markov E=    -404.7854845     t=   299257.3
Qu      75747 E=     -398.8588357886 steps=  421 RMS= 0.94309E-03 Markov E=    -404.7854845     t=   299258.6
Qu      75748 E=     -395.2614416436 steps=  803 RMS= 0.64209E-03 Markov E=    -404.7854845     t=   299261.9
Qu      75749 E=     -400.4730099497 steps=  775 RMS= 0.73062E-03 Markov E=    -404.7854845     t=   299265.1
Qu      75750 E=     2113.3326816397 steps=  631 RMS= 0.76375E-03 Markov E=    -404.7854845     t=   299267.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      75751 E=     -399.2605463247 steps=  656 RMS= 0.90335E-03 Markov E=    -404.7854845     t=   299270.0
Qu      75752 E=     -388.4437383003 steps=  644 RMS= 0.97778E-03 Markov E=    -404.7854845     t=   299272.4
Qu      75753 E=     -398.6689753732 steps=  706 RMS= 0.79873E-03 Markov E=    -404.7854845     t=   299275.1
Qu      75754 E=     -399.4233195776 steps=  642 RMS= 0.85484E-03 Markov E=    -404.7854845     t=   299277.6
Qu      75755 E=     -384.5842137258 steps=  708 RMS= 0.64063E-03 Markov E=    -404.7854845     t=   299280.2
Qu      75756 E=     -402.9652276055 steps=  360 RMS= 0.99915E-03 Markov E=    -404.7854845     t=   299281.3
Qu      75757 E=     -396.5059549075 steps=  636 RMS= 0.94405E-03 Markov E=    -404.7854845     t=   299283.7
Qu      75758 E=     -390.6302782389 steps=  771 RMS= 0.92400E-03 Markov E=    -404.7854845     t=   299286.9
Qu      75759 E=     -388.8344534327 steps=  833 RMS= 0.63865E-03 Markov E=    -404.7854845     t=   299290.1
Qu      75760 E=     -398.8588699550 steps=  645 RMS= 0.97336E-03 Markov E=    -404.7854845     t=   299292.5
Qu      75761 E=     -390.0566503816 steps=  728 RMS= 0.86616E-03 Markov E=    -404.7854845     t=   299295.4
Qu      75762 E=     -393.6058549402 steps=  795 RMS= 0.80446E-03 Markov E=    -404.7854845     t=   299298.7
Qu      75763 E=     -400.7096088413 steps=  599 RMS= 0.93278E-03 Markov E=    -404.7854845     t=   299301.0
Qu      75764 E=     -400.4645148059 steps=  442 RMS= 0.98766E-03 Markov E=    -404.7854845     t=   299302.3
Qu      75765 E=     -400.4645770754 steps=  570 RMS= 0.85129E-03 Markov E=    -404.7854845     t=   299304.4
Qu      75766 E=     -396.9415039681 steps=  685 RMS= 0.63484E-03 Markov E=    -404.7854845     t=   299307.0
Qu      75767 E=     -387.2397275571 steps=  627 RMS= 0.60365E-03 Markov E=    -404.7854845     t=   299309.4
Qu      75768 E=     -393.5895848262 steps=  881 RMS= 0.86343E-03 Markov E=    -404.7854845     t=   299313.1
Qu      75769 E=     -399.8760686988 steps=  457 RMS= 0.84328E-03 Markov E=    -404.7854845     t=   299314.5
Qu      75770 E=     -404.7855133224 steps=  346 RMS= 0.91538E-03 Markov E=    -404.7854845     t=   299315.5
Qu      75771 E=     -389.6158671917 steps=  717 RMS= 0.97965E-03 Markov E=    -404.7855133     t=   299318.3
Qu      75772 E=     -381.6461299661 steps=  625 RMS= 0.74277E-03 Markov E=    -404.7855133     t=   299320.6
Qu      75773 E=     -393.5895305368 steps=  719 RMS= 0.81133E-03 Markov E=    -404.7855133     t=   299323.5
Qu      75774 E=     -389.5786118155 steps=  819 RMS= 0.85595E-03 Markov E=    -404.7855133     t=   299326.8
Qu      75775 E=     -391.6162737585 steps=  645 RMS= 0.83817E-03 Markov E=    -404.7855133     t=   299329.2
Qu      75776 E=     -396.5059496110 steps=  462 RMS= 0.84150E-03 Markov E=    -404.7855133     t=   299330.7
Qu      75777 E=     -398.7753235783 steps=  713 RMS= 0.75896E-03 Markov E=    -404.7855133     t=   299333.5
Qu      75778 E=     -404.7855185406 steps=  442 RMS= 0.93264E-03 Markov E=    -404.7855133     t=   299334.9
Qu      75779 E=     -400.7643607477 steps=  516 RMS= 0.89287E-03 Markov E=    -404.7855185     t=   299336.7
Qu      75780 E=     -400.4645613168 steps=  751 RMS= 0.95563E-03 Markov E=    -404.7855185     t=   299339.8
Qu      75781 E=     -404.7854908270 steps=  325 RMS= 0.99045E-03 Markov E=    -404.7855185     t=   299340.6
Qu      75782 E=     -382.6515983763 steps=  505 RMS= 0.92296E-03 Markov E=    -404.7854908     t=   299342.3
Qu      75783 E=     -391.2046338494 steps=  478 RMS= 0.96675E-03 Markov E=    -404.7854908     t=   299343.9
Qu      75784 E=     -394.6120019277 steps=  967 RMS= 0.38903E-03 Markov E=    -404.7854908     t=   299348.2
Qu      75785 E=     -400.4717006793 steps=  492 RMS= 0.83635E-03 Markov E=    -404.7854908     t=   299349.8
Qu      75786 E=     -398.8588637161 steps=  561 RMS= 0.77783E-03 Markov E=    -404.7854908     t=   299351.8
Qu      75787 E=     -382.9668689356 steps=  743 RMS= 0.73924E-03 Markov E=    -404.7854908     t=   299354.8
Qu      75788 E=     -398.4269185295 steps=  576 RMS= 0.89964E-03 Markov E=    -404.7854908     t=   299356.8
Qu      75789 E=     -399.0317975230 steps=  685 RMS= 0.75387E-03 Markov E=    -398.4269185     t=   299359.6
Qu      75790 E=     -398.3134434760 steps=  979 RMS= 0.97615E-03 Markov E=    -399.0317975     t=   299363.8
Qu      75791 E=     -399.0317841786 steps=  375 RMS= 0.93769E-03 Markov E=    -399.0317975     t=   299364.9
Qu      75792 E=     -400.1470528655 steps=  655 RMS= 0.93343E-03 Markov E=    -399.0317842     t=   299367.4
Qu      75793 E=     -401.9818467617 steps=  911 RMS= 0.95651E-03 Markov E=    -400.1470529     t=   299371.2
Qu      75794 E=     -401.9817781055 steps=  623 RMS= 0.67322E-03 Markov E=    -401.9818468     t=   299373.6
Qu      75795 E=     -395.1415138110 steps=  873 RMS= 0.79019E-03 Markov E=    -401.9817781     t=   299377.3
Qu      75796 E=     -396.9454949027 steps=  626 RMS= 0.93948E-03 Markov E=    -401.9817781     t=   299379.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75797  did not converge
Qu      75797 E=   604149.2087100291 steps= 5886 RMS= 0.97336E-02 Markov E=    -401.9817781     t=   299411.2
Qu      75798 E=     -393.6650780435 steps= 1270 RMS= 0.89730E-03 Markov E=    -401.9817781     t=   299417.0
Qu      75799 E=     -393.0012074553 steps=  863 RMS= 0.72036E-03 Markov E=    -401.9817781     t=   299420.6
Qu      75800 E=     -386.1453666507 steps=  734 RMS= 0.74385E-03 Markov E=    -401.9817781     t=   299423.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      75801 E=     -392.9285143558 steps=  886 RMS= 0.83015E-03 Markov E=    -401.9817781     t=   299427.5
Qu      75802 E=     -392.2957036127 steps=  665 RMS= 0.92300E-03 Markov E=    -401.9817781     t=   299430.1
Qu      75803 E=     -401.9816858716 steps=  342 RMS= 0.99598E-03 Markov E=    -401.9817781     t=   299431.0
Qu      75804 E=     -401.9817975948 steps=  474 RMS= 0.94380E-03 Markov E=    -401.9816859     t=   299432.6
Qu      75805 E=     -401.9817802905 steps=  385 RMS= 0.82614E-03 Markov E=    -401.9817976     t=   299433.8
WARNING - Quench   75806  did not converge
Qu      75806 E=   603798.4985569103 steps=10000 RMS=  1.5643     Markov E=    -401.9817803     t=   299488.7
Qu      75807 E=     -383.8881025808 steps= 1073 RMS= 0.85285E-03 Markov E=    -401.9817803     t=   299493.4
Qu      75808 E=     -400.5228454329 steps=  669 RMS= 0.87927E-03 Markov E=    -401.9817803     t=   299496.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75809  did not converge
Qu      75809 E=  1446596.8670659370 steps= 9817 RMS= 0.37199E-01 Markov E=    -401.9817803     t=   299547.5
Qu      75810 E=     -378.2981453393 steps= 1058 RMS= 0.68355E-03 Markov E=    -401.9817803     t=   299552.0
Qu      75811 E=     -401.9817825901 steps=  407 RMS= 0.96547E-03 Markov E=    -401.9817803     t=   299553.2
Qu      75812 E=     -399.2793604919 steps=  492 RMS= 0.98143E-03 Markov E=    -401.9817826     t=   299554.9
Qu      75813 E=     -383.9790527701 steps=  829 RMS= 0.56088E-03 Markov E=    -401.9817826     t=   299558.3
Qu      75814 E=     -381.1374724106 steps=  599 RMS= 0.93361E-03 Markov E=    -401.9817826     t=   299560.5
Qu      75815 E=     -379.8841573899 steps=  683 RMS= 0.91715E-03 Markov E=    -401.9817826     t=   299563.2
Qu      75816 E=     -392.9285242077 steps=  839 RMS= 0.86007E-03 Markov E=    -401.9817826     t=   299566.7
Qu      75817 E=     -401.9818011829 steps=  704 RMS= 0.66019E-03 Markov E=    -401.9817826     t=   299569.5
Qu      75818 E=     -388.8289489622 steps=  715 RMS= 0.63688E-03 Markov E=    -401.9818012     t=   299572.3
Qu      75819 E=     -401.9817578272 steps=  378 RMS= 0.96120E-03 Markov E=    -401.9818012     t=   299573.4
Qu      75820 E=     -391.0900941334 steps=  413 RMS= 0.84994E-03 Markov E=    -401.9817578     t=   299574.7
Qu      75821 E=     -389.2397712584 steps=  525 RMS= 0.97100E-03 Markov E=    -401.9817578     t=   299576.5
Qu      75822 E=     -396.7568330923 steps=  898 RMS= 0.70417E-03 Markov E=    -401.9817578     t=   299580.3
Qu      75823 E=     -389.2102639132 steps=  750 RMS= 0.87453E-03 Markov E=    -401.9817578     t=   299583.3
Qu      75824 E=     3291.0292012644 steps=  734 RMS= 0.86835E-03 Markov E=    -401.9817578     t=   299586.2
Qu      75825 E=     -380.1853203011 steps=  923 RMS= 0.85564E-03 Markov E=    -401.9817578     t=   299590.1
Qu      75826 E=     -388.4634801095 steps=  617 RMS= 0.89076E-03 Markov E=    -401.9817578     t=   299592.4
Qu      75827 E=     -401.2978767415 steps=  423 RMS= 0.84855E-03 Markov E=    -401.9817578     t=   299593.7
Qu      75828 E=     -389.8705061793 steps=  619 RMS= 0.90441E-03 Markov E=    -401.2978767     t=   299596.1
Qu      75829 E=     -391.3964499983 steps=  723 RMS= 0.55128E-03 Markov E=    -401.2978767     t=   299599.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75830  did not converge
Qu      75830 E=     -395.1798676577 steps=  987 RMS= 0.69006E-01 Markov E=    -401.2978767     t=   299603.3
Qu      75831 E=     -397.4521178176 steps=  542 RMS= 0.96226E-03 Markov E=    -401.2978767     t=   299605.2
Qu      75832 E=     3265.6421927099 steps=  591 RMS= 0.87867E-03 Markov E=    -401.2978767     t=   299607.4
Qu      75833 E=     -401.9817966125 steps=  795 RMS= 0.81116E-03 Markov E=    -401.2978767     t=   299610.6
Qu      75834 E=     -385.1492889425 steps=  546 RMS= 0.89959E-03 Markov E=    -401.9817966     t=   299612.5
Qu      75835 E=     -384.7720295444 steps=  675 RMS= 0.91881E-03 Markov E=    -401.9817966     t=   299615.3
Qu      75836 E=     -389.7408083757 steps=  674 RMS= 0.86686E-03 Markov E=    -401.9817966     t=   299617.9
Qu      75837 E=     3288.5995917120 steps= 1183 RMS= 0.96755E-03 Markov E=    -401.9817966     t=   299623.2
Qu      75838 E=     -387.9215790538 steps=  504 RMS= 0.97557E-03 Markov E=    -401.9817966     t=   299624.9
Qu      75839 E=     3287.9768130671 steps=  713 RMS= 0.93217E-03 Markov E=    -401.9817966     t=   299627.7
Qu      75840 E=     2103.1879148262 steps=  794 RMS= 0.96101E-03 Markov E=    -401.9817966     t=   299630.9
Qu      75841 E=     -385.8796062666 steps=  704 RMS= 0.91737E-03 Markov E=    -401.9817966     t=   299633.7
Qu      75842 E=     -393.9063623289 steps=  507 RMS= 0.94445E-03 Markov E=    -401.9817966     t=   299635.4
Qu      75843 E=     -401.9822859103 steps=  512 RMS= 0.99745E-03 Markov E=    -401.9817966     t=   299637.2
Qu      75844 E=     -398.2584615032 steps=  968 RMS= 0.85144E-03 Markov E=    -401.9822859     t=   299641.3
Qu      75845 E=     -384.1185073403 steps=  626 RMS= 0.98152E-03 Markov E=    -401.9822859     t=   299643.6
Qu      75846 E=     -400.5203224835 steps=  551 RMS= 0.64478E-03 Markov E=    -401.9822859     t=   299645.5
Qu      75847 E=   147294.1815819960 steps= 5824 RMS= 0.97900E-03 Markov E=    -400.5203225     t=   299676.8
Qu      75848 E=     -395.2293825553 steps=  626 RMS= 0.75255E-03 Markov E=    -400.5203225     t=   299679.1
Qu      75849 E=     -397.0863856297 steps=  567 RMS= 0.88360E-03 Markov E=    -400.5203225     t=   299681.2
Qu      75850 E=     -396.7245112016 steps=  708 RMS= 0.74418E-03 Markov E=    -400.5203225     t=   299684.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      75851 E=     -386.2646016687 steps=  580 RMS= 0.94494E-03 Markov E=    -400.5203225     t=   299686.2
Qu      75852 E=     -396.7246306579 steps=  713 RMS= 0.91448E-03 Markov E=    -400.5203225     t=   299689.1
Qu      75853 E=     -397.1188226679 steps=  915 RMS= 0.90781E-03 Markov E=    -400.5203225     t=   299693.0
Qu      75854 E=     -386.2743376574 steps=  957 RMS= 0.80624E-03 Markov E=    -400.5203225     t=   299697.2
Qu      75855 E=     -400.7051773138 steps=  746 RMS= 0.40442E-03 Markov E=    -400.5203225     t=   299700.3
Qu      75856 E=     -399.8799787540 steps=  405 RMS= 0.98291E-03 Markov E=    -400.7051773     t=   299701.5
Qu      75857 E=     -391.3353846405 steps=  534 RMS= 0.97217E-03 Markov E=    -399.8799788     t=   299703.5
Qu      75858 E=     -389.8998508231 steps=  709 RMS= 0.74662E-03 Markov E=    -399.8799788     t=   299706.3
Qu      75859 E=     -397.4287118374 steps=  630 RMS= 0.95703E-03 Markov E=    -399.8799788     t=   299708.7
Qu      75860 E=     -387.8925116825 steps=  474 RMS= 0.96357E-03 Markov E=    -397.4287118     t=   299710.2
Qu      75861 E=     -390.4411020077 steps=  610 RMS= 0.75218E-03 Markov E=    -397.4287118     t=   299712.5
Qu      75862 E=     -397.4284136092 steps=  489 RMS= 0.99201E-03 Markov E=    -397.4287118     t=   299714.2
Qu      75863 E=     -388.6595793874 steps=  699 RMS= 0.98189E-03 Markov E=    -397.4284136     t=   299717.0
Qu      75864 E=     -397.4283845407 steps=  372 RMS= 0.98399E-03 Markov E=    -397.4284136     t=   299718.1
Qu      75865 E=     -397.4283810735 steps=  347 RMS= 0.83715E-03 Markov E=    -397.4283845     t=   299719.1
Qu      75866 E=     -397.4284223207 steps=  369 RMS= 0.99217E-03 Markov E=    -397.4283811     t=   299720.1
Qu      75867 E=     -385.0205630741 steps=  500 RMS= 0.90189E-03 Markov E=    -397.4284223     t=   299721.9
Qu      75868 E=     2968.4646633420 steps=  435 RMS= 0.92802E-03 Markov E=    -397.4284223     t=   299723.2
Qu      75869 E=     -397.0531474081 steps=  436 RMS= 0.88846E-03 Markov E=    -397.4284223     t=   299724.6
Qu      75870 E=     -384.2040567785 steps=  814 RMS= 0.62156E-03 Markov E=    -397.0531474     t=   299727.8
Qu      75871 E=     -382.5490226251 steps=  783 RMS= 0.99880E-03 Markov E=    -397.0531474     t=   299731.0
Qu      75872 E=     -393.3877509971 steps=  397 RMS= 0.89149E-03 Markov E=    -397.0531474     t=   299732.2
Qu      75873 E=     -397.3338490374 steps=  613 RMS= 0.85609E-03 Markov E=    -393.3877510     t=   299734.5
Qu      75874 E=     -381.2814304278 steps=  629 RMS= 0.96231E-03 Markov E=    -397.3338490     t=   299736.9
Qu      75875 E=     -393.1712052617 steps=  696 RMS= 0.97758E-03 Markov E=    -397.3338490     t=   299739.6
Qu      75876 E=     -387.9617643668 steps=  508 RMS= 0.98994E-03 Markov E=    -397.3338490     t=   299741.4
Qu      75877 E=     -388.8442918286 steps=  838 RMS= 0.89122E-03 Markov E=    -397.3338490     t=   299744.9
Qu      75878 E=     -397.3338087979 steps=  447 RMS= 0.98501E-03 Markov E=    -397.3338490     t=   299746.3
Qu      75879 E=     -387.3320511139 steps=  677 RMS= 0.77194E-03 Markov E=    -397.3338088     t=   299749.0
Qu      75880 E=     -397.3338326208 steps=  561 RMS= 0.99624E-03 Markov E=    -397.3338088     t=   299751.0
Qu      75881 E=     -384.6131604293 steps=  577 RMS= 0.83060E-03 Markov E=    -397.3338326     t=   299753.1
Qu      75882 E=     -386.1489719269 steps=  660 RMS= 0.90578E-03 Markov E=    -397.3338326     t=   299755.6
Qu      75883 E=     -390.9487142179 steps=  716 RMS= 0.98509E-03 Markov E=    -397.3338326     t=   299758.5
Qu      75884 E=     -388.6207300677 steps=  738 RMS= 0.84040E-03 Markov E=    -397.3338326     t=   299761.5
Qu      75885 E=     -397.1668958069 steps=  496 RMS= 0.93668E-03 Markov E=    -397.3338326     t=   299763.2
Qu      75886 E=     -392.0201292028 steps=  376 RMS= 0.90301E-03 Markov E=    -397.1668958     t=   299764.3
Qu      75887 E=     -388.2277245541 steps=  493 RMS= 0.95068E-03 Markov E=    -397.1668958     t=   299766.0
Qu      75888 E=     -390.6490354636 steps=  727 RMS= 0.79508E-03 Markov E=    -397.1668958     t=   299768.9
Qu      75889 E=     -389.3693878152 steps=  502 RMS= 0.92355E-03 Markov E=    -397.1668958     t=   299770.6
Qu      75890 E=     -394.6264237699 steps=  391 RMS= 0.73940E-03 Markov E=    -397.1668958     t=   299771.8
Qu      75891 E=     -390.0319690927 steps=  760 RMS= 0.71595E-03 Markov E=    -394.6264238     t=   299775.0
Qu      75892 E=     -386.2558679169 steps= 1255 RMS= 0.86637E-03 Markov E=    -394.6264238     t=   299780.6
Qu      75893 E=     -388.5417750214 steps=  418 RMS= 0.86671E-03 Markov E=    -394.6264238     t=   299781.9
Qu      75894 E=     -377.8389154999 steps=  651 RMS= 0.80985E-03 Markov E=    -394.6264238     t=   299784.5
Qu      75895 E=     -397.8989582998 steps=  381 RMS= 0.82849E-03 Markov E=    -394.6264238     t=   299785.6
Qu      75896 E=     -393.1865951781 steps=  608 RMS= 0.66984E-03 Markov E=    -397.8989583     t=   299787.9
Qu      75897 E=     -398.1476922599 steps=  452 RMS= 0.80043E-03 Markov E=    -397.8989583     t=   299789.3
Qu      75898 E=     -382.4564688937 steps=  847 RMS= 0.88061E-03 Markov E=    -398.1476923     t=   299792.8
Qu      75899 E=     -398.1476949142 steps=  612 RMS= 0.98083E-03 Markov E=    -398.1476923     t=   299795.1
Qu      75900 E=     -395.5225464125 steps=  617 RMS= 0.72726E-03 Markov E=    -398.1476949     t=   299797.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      75901 E=     -383.6601861458 steps=  507 RMS= 0.99504E-03 Markov E=    -398.1476949     t=   299799.2
Qu      75902 E=     -387.9728911761 steps=  659 RMS= 0.97479E-03 Markov E=    -398.1476949     t=   299801.8
Qu      75903 E=     3292.3139997107 steps=  706 RMS= 0.99174E-03 Markov E=    -398.1476949     t=   299804.5
Qu      75904 E=     -398.1476772786 steps=  427 RMS= 0.80454E-03 Markov E=    -398.1476949     t=   299805.8
Qu      75905 E=     -398.1476973551 steps=  483 RMS= 0.87406E-03 Markov E=    -398.1476773     t=   299807.4
Qu      75906 E=     -391.1708003261 steps=  478 RMS= 0.76498E-03 Markov E=    -398.1476974     t=   299809.0
Qu      75907 E=     -394.6203873418 steps=  565 RMS= 0.99126E-03 Markov E=    -398.1476974     t=   299811.1
Qu      75908 E=     3284.0618966508 steps=  829 RMS= 0.80304E-03 Markov E=    -398.1476974     t=   299814.5
Qu      75909 E=     -388.0475736102 steps=  547 RMS= 0.89422E-03 Markov E=    -398.1476974     t=   299816.5
Qu      75910 E=     -397.8989343542 steps=  473 RMS= 0.80871E-03 Markov E=    -398.1476974     t=   299818.1
Qu      75911 E=     -391.8679783587 steps=  441 RMS= 0.92271E-03 Markov E=    -398.1476974     t=   299819.5
Qu      75912 E=     -392.8190171505 steps=  433 RMS= 0.86049E-03 Markov E=    -398.1476974     t=   299820.9
Qu      75913 E=     -384.7817843363 steps=  679 RMS= 0.79452E-03 Markov E=    -398.1476974     t=   299823.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75914  did not converge
Qu      75914 E=      206.4088649713 steps=  178 RMS=  12628.     Markov E=    -398.1476974     t=   299824.7
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      75915 E=     -398.1476976888 steps=  454 RMS= 0.95163E-03 Markov E=    -398.1476974     t=   299826.2
Qu      75916 E=     -387.9729616307 steps=  695 RMS= 0.88955E-03 Markov E=    -398.1476977     t=   299828.9
Qu      75917 E=     -398.1476931601 steps=  581 RMS= 0.96146E-03 Markov E=    -398.1476977     t=   299831.1
Qu      75918 E=     5494.9411908060 steps=  829 RMS= 0.71715E-03 Markov E=    -398.1476932     t=   299834.5
Qu      75919 E=     -392.6144292975 steps=  790 RMS= 0.81268E-03 Markov E=    -398.1476932     t=   299837.7
Qu      75920 E=     -385.8974129580 steps=  767 RMS= 0.88489E-03 Markov E=    -398.1476932     t=   299840.9
Qu      75921 E=     -380.0134413258 steps=  801 RMS= 0.72349E-03 Markov E=    -398.1476932     t=   299844.1
Qu      75922 E=     -392.8189922570 steps=  444 RMS= 0.95775E-03 Markov E=    -398.1476932     t=   299845.5
Qu      75923 E=     -398.1532751330 steps=  621 RMS= 0.78084E-03 Markov E=    -398.1476932     t=   299847.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75924  did not converge
Qu      75924 E=     -386.1345852893 steps=  994 RMS= 0.19831     Markov E=    -398.1532751     t=   299852.2
Qu      75925 E=     -379.9513761765 steps=  753 RMS= 0.97895E-03 Markov E=    -398.1532751     t=   299855.2
Qu      75926 E=     -395.6824707021 steps=  572 RMS= 0.93206E-03 Markov E=    -398.1532751     t=   299857.3
Qu      75927 E=     -384.5405180137 steps=  792 RMS= 0.84634E-03 Markov E=    -398.1532751     t=   299860.6
Qu      75928 E=     -392.8190131389 steps=  478 RMS= 0.95041E-03 Markov E=    -398.1532751     t=   299862.1
Qu      75929 E=     -383.2855706736 steps=  815 RMS= 0.74495E-03 Markov E=    -398.1532751     t=   299865.5
Qu      75930 E=     -395.5045606068 steps=  888 RMS= 0.99552E-03 Markov E=    -398.1532751     t=   299869.3
Qu      75931 E=     -394.6264630139 steps=  550 RMS= 0.98917E-03 Markov E=    -398.1532751     t=   299871.3
Qu      75932 E=     -388.2776626423 steps=  656 RMS= 0.99516E-03 Markov E=    -398.1532751     t=   299873.8
Qu      75933 E=     3295.8605801025 steps=  766 RMS= 0.90757E-03 Markov E=    -398.1532751     t=   299876.8
Qu      75934 E=     -394.6350977041 steps=  604 RMS= 0.87153E-03 Markov E=    -398.1532751     t=   299879.1
Qu      75935 E=     -398.0160324317 steps=  413 RMS= 0.97219E-03 Markov E=    -398.1532751     t=   299880.4
Qu      75936 E=     -387.9777717297 steps=  649 RMS= 0.71501E-03 Markov E=    -398.0160324     t=   299882.8
Qu      75937 E=     -387.9809708051 steps=  774 RMS= 0.88331E-03 Markov E=    -398.0160324     t=   299886.1
Qu      75938 E=     -388.5189838599 steps=  619 RMS= 0.99780E-03 Markov E=    -398.0160324     t=   299888.3
Qu      75939 E=     -389.8015892155 steps=  707 RMS= 0.87939E-03 Markov E=    -398.0160324     t=   299891.2
Qu      75940 E=     -392.8189970668 steps=  394 RMS= 0.98944E-03 Markov E=    -398.0160324     t=   299892.4
Qu      75941 E=     -388.0430351797 steps=  866 RMS= 0.77224E-03 Markov E=    -398.0160324     t=   299896.1
Qu      75942 E=     -394.1392712773 steps=  651 RMS= 0.99795E-03 Markov E=    -398.0160324     t=   299898.6
Qu      75943 E=     -398.0160157381 steps=  626 RMS= 0.88207E-03 Markov E=    -398.0160324     t=   299901.0
Qu      75944 E=     -387.9742486782 steps=  635 RMS= 0.68297E-03 Markov E=    -398.0160157     t=   299903.5
Qu      75945 E=     3287.5350835333 steps=  662 RMS= 0.62385E-03 Markov E=    -398.0160157     t=   299906.0
Qu      75946 E=     3311.7225320234 steps=  720 RMS= 0.73132E-03 Markov E=    -398.0160157     t=   299909.0
Qu      75947 E=     -387.9729616494 steps=  631 RMS= 0.87888E-03 Markov E=    -398.0160157     t=   299911.4
Qu      75948 E=     -392.6026361959 steps=  567 RMS= 0.90007E-03 Markov E=    -398.0160157     t=   299913.5
Qu      75949 E=     -398.0160320847 steps=  391 RMS= 0.97461E-03 Markov E=    -398.0160157     t=   299914.7
Qu      75950 E=     -377.8125659739 steps=  641 RMS= 0.87475E-03 Markov E=    -398.0160321     t=   299917.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      75951 E=     -389.8015727707 steps=  831 RMS= 0.83965E-03 Markov E=    -398.0160321     t=   299920.6
Qu      75952 E=     -378.1956318611 steps=  766 RMS= 0.94308E-03 Markov E=    -398.0160321     t=   299923.7
Qu      75953 E=     -387.9906760600 steps=  765 RMS= 0.95098E-03 Markov E=    -398.0160321     t=   299926.8
Qu      75954 E=     -398.0160391609 steps=  395 RMS= 0.77426E-03 Markov E=    -398.0160321     t=   299928.1
Qu      75955 E=     -398.4146209754 steps=  453 RMS= 0.93735E-03 Markov E=    -398.0160392     t=   299929.5
Qu      75956 E=     -398.4146025201 steps=  650 RMS= 0.98780E-03 Markov E=    -398.4146210     t=   299932.0
Qu      75957 E=     -398.4146475311 steps=  643 RMS= 0.87691E-03 Markov E=    -398.4146025     t=   299934.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   75958  did not converge
Qu      75958 E=  1674400.2529339940 steps= 6036 RMS= 0.40780E-01 Markov E=    -398.4146475     t=   299966.5
Qu      75959 E=     -395.5349415932 steps=  545 RMS= 0.92602E-03 Markov E=    -398.4146475     t=   299968.4
WARNING - Quench   75960  did not converge
Qu      75960 E=   388830.6526946768 steps=10000 RMS=  6.2010     Markov E=    -398.4146475     t=   300023.5
Qu      75961 E=     -396.5939282728 steps=  383 RMS= 0.83844E-03 Markov E=    -398.4146475     t=   300024.6
Qu      75962 E=     -380.0651535223 steps=  664 RMS= 0.88756E-03 Markov E=    -398.4146475     t=   300027.2
Qu      75963 E=     -398.4146196100 steps=  382 RMS= 0.87345E-03 Markov E=    -398.4146475     t=   300028.3
Qu      75964 E=     -398.4145871463 steps=  254 RMS= 0.98010E-03 Markov E=    -398.4146196     t=   300029.0
Qu      75965 E=     -395.5349119616 steps=  758 RMS= 0.88869E-03 Markov E=    -398.4145871     t=   300032.1
Qu      75966 E=     2985.0665293062 steps=  692 RMS= 0.76309E-03 Markov E=    -395.5349120     t=   300034.9
Qu      75967 E=     -388.6023781398 steps=  608 RMS= 0.87181E-03 Markov E=    -395.5349120     t=   300037.2
Qu      75968 E=     -395.5349001508 steps=  398 RMS= 0.88227E-03 Markov E=    -395.5349120     t=   300038.4
Qu      75969 E=     -398.0913556026 steps=  410 RMS= 0.92330E-03 Markov E=    -395.5349002     t=   300039.7
Qu      75970 E=     -387.0179157752 steps=  955 RMS= 0.64915E-03 Markov E=    -398.0913556     t=   300043.8
Qu      75971 E=     -397.9892383296 steps=  818 RMS= 0.87168E-03 Markov E=    -398.0913556     t=   300047.2
Qu      75972 E=     -387.7768014649 steps=  370 RMS= 0.94453E-03 Markov E=    -397.9892383     t=   300048.3
Qu      75973 E=     2089.6284782414 steps=  818 RMS= 0.99512E-03 Markov E=    -397.9892383     t=   300051.8
Qu      75974 E=     -394.7597276826 steps=  394 RMS= 0.84248E-03 Markov E=    -397.9892383     t=   300053.0
Qu      75975 E=     -385.6437361955 steps=  695 RMS= 0.74134E-03 Markov E=    -394.7597277     t=   300055.8
Qu      75976 E=     -399.8015787432 steps=  441 RMS= 0.95431E-03 Markov E=    -394.7597277     t=   300057.2
Qu      75977 E=     -387.7028427467 steps=  408 RMS= 0.88471E-03 Markov E=    -399.8015787     t=   300058.5
Qu      75978 E=     -397.9057366538 steps=  596 RMS= 0.98145E-03 Markov E=    -399.8015787     t=   300060.8
Qu      75979 E=     -394.6410068776 steps=  473 RMS= 0.92979E-03 Markov E=    -399.8015787     t=   300062.4
Qu      75980 E=     -394.9466301452 steps=  574 RMS= 0.90875E-03 Markov E=    -399.8015787     t=   300064.5
Qu      75981 E=     -397.9057676720 steps=  913 RMS= 0.65133E-03 Markov E=    -399.8015787     t=   300068.6
Qu      75982 E=     -399.8813690633 steps=  465 RMS= 0.86648E-03 Markov E=    -397.9057677     t=   300070.1
Qu      75983 E=     -397.8257190033 steps=  501 RMS= 0.88948E-03 Markov E=    -399.8813691     t=   300071.9
Qu      75984 E=     -399.8813592514 steps=  475 RMS= 0.87220E-03 Markov E=    -399.8813691     t=   300073.5
Qu      75985 E=     -399.9590304263 steps=  418 RMS= 0.91198E-03 Markov E=    -399.8813593     t=   300074.8
Qu      75986 E=     -399.9590220025 steps=  405 RMS= 0.97921E-03 Markov E=    -399.9590304     t=   300076.0
Qu      75987 E=     -396.1099367869 steps=  743 RMS= 0.72574E-03 Markov E=    -399.9590220     t=   300079.1
Qu      75988 E=     -391.7546551354 steps=  454 RMS= 0.90551E-03 Markov E=    -399.9590220     t=   300080.5
Qu      75989 E=     -379.7595636857 steps=  963 RMS= 0.99933E-03 Markov E=    -399.9590220     t=   300084.7
Qu      75990 E=     -389.4899454691 steps=  643 RMS= 0.99480E-03 Markov E=    -399.9590220     t=   300087.2
Qu      75991 E=     -390.7681813189 steps=  884 RMS= 0.59052E-03 Markov E=    -399.9590220     t=   300090.8
Qu      75992 E=     -399.9590302408 steps=  380 RMS= 0.97773E-03 Markov E=    -399.9590220     t=   300091.9
Qu      75993 E=     -380.9722568171 steps=  764 RMS= 0.89655E-03 Markov E=    -399.9590302     t=   300094.8
Qu      75994 E=     -392.6702372793 steps=  554 RMS= 0.85580E-03 Markov E=    -399.9590302     t=   300096.8
Qu      75995 E=     -384.6851223672 steps=  696 RMS= 0.98505E-03 Markov E=    -399.9590302     t=   300099.6
Qu      75996 E=     -383.7108069063 steps=  543 RMS= 0.94502E-03 Markov E=    -399.9590302     t=   300101.4
Qu      75997 E=     -387.1590555160 steps=  623 RMS= 0.82934E-03 Markov E=    -399.9590302     t=   300103.7
Qu      75998 E=     -395.2212253072 steps=  468 RMS= 0.96819E-03 Markov E=    -399.9590302     t=   300105.3
Qu      75999 E=     -391.9907067374 steps=  594 RMS= 0.89554E-03 Markov E=    -399.9590302     t=   300107.5
Qu      76000 E=     -392.6703261407 steps=  613 RMS= 0.69381E-03 Markov E=    -399.9590302     t=   300109.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      76001 E=     -387.5295209997 steps=  863 RMS= 0.83325E-03 Markov E=    -399.9590302     t=   300113.5
Qu      76002 E=     -377.7742395152 steps=  696 RMS= 0.88016E-03 Markov E=    -399.9590302     t=   300116.1
Qu      76003 E=     -377.6083752139 steps=  614 RMS= 0.93294E-03 Markov E=    -399.9590302     t=   300118.3
Qu      76004 E=     -398.5640241815 steps= 1355 RMS= 0.75145E-03 Markov E=    -399.9590302     t=   300124.6
Qu      76005 E=     -394.0840941187 steps=  517 RMS= 0.79148E-03 Markov E=    -398.5640242     t=   300126.4
Qu      76006 E=     -386.8261539362 steps=  834 RMS= 0.66326E-03 Markov E=    -398.5640242     t=   300129.9
Qu      76007 E=     -387.7194930505 steps=  737 RMS= 0.63716E-03 Markov E=    -398.5640242     t=   300132.8
Qu      76008 E=     -378.3845594224 steps=  681 RMS= 0.90797E-03 Markov E=    -398.5640242     t=   300135.4
Qu      76009 E=     -395.5942082695 steps=  730 RMS= 0.91611E-03 Markov E=    -398.5640242     t=   300138.3
Qu      76010 E=     -398.5639857971 steps=  400 RMS= 0.92626E-03 Markov E=    -398.5640242     t=   300139.5
Qu      76011 E=     -383.7736307805 steps=  938 RMS= 0.98225E-03 Markov E=    -398.5639858     t=   300143.7
Qu      76012 E=     -397.3999130951 steps=  383 RMS= 0.98465E-03 Markov E=    -398.5639858     t=   300144.8
Qu      76013 E=     -383.0883101842 steps=  471 RMS= 0.65507E-03 Markov E=    -398.5639858     t=   300146.3
Qu      76014 E=     -395.7808115039 steps=  613 RMS= 0.95950E-03 Markov E=    -398.5639858     t=   300148.7
Qu      76015 E=     -379.0854968243 steps=  459 RMS= 0.89792E-03 Markov E=    -398.5639858     t=   300150.2
Qu      76016 E=     -390.9652463173 steps=  625 RMS= 0.96118E-03 Markov E=    -398.5639858     t=   300152.6
Qu      76017 E=     -388.8702229516 steps=  742 RMS= 0.93567E-03 Markov E=    -398.5639858     t=   300155.6
Qu      76018 E=     -395.7808127680 steps=  553 RMS= 0.88927E-03 Markov E=    -398.5639858     t=   300157.6
Qu      76019 E=     -384.2537636709 steps=  790 RMS= 0.75561E-03 Markov E=    -398.5639858     t=   300160.8
Qu      76020 E=     -388.6145335233 steps=  704 RMS= 0.96141E-03 Markov E=    -398.5639858     t=   300163.6
Qu      76021 E=     -396.7115497587 steps=  676 RMS= 0.99087E-03 Markov E=    -398.5639858     t=   300166.3
Qu      76022 E=     -380.7017198958 steps=  826 RMS= 0.78308E-03 Markov E=    -398.5639858     t=   300169.7
Qu      76023 E=     -398.5639754161 steps=  364 RMS= 0.88484E-03 Markov E=    -398.5639858     t=   300170.7
Qu      76024 E=   147639.9009905719 steps= 4783 RMS= 0.99936E-03 Markov E=    -398.5639754     t=   300196.0
Qu      76025 E=     2987.0660434948 steps=  812 RMS= 0.89466E-03 Markov E=    -398.5639754     t=   300199.4
Qu      76026 E=     -378.5098029488 steps=  885 RMS= 0.87675E-03 Markov E=    -398.5639754     t=   300203.1
Qu      76027 E=     -389.3245126203 steps=  807 RMS= 0.95301E-03 Markov E=    -398.5639754     t=   300206.5
Qu      76028 E=     -398.5639952856 steps=  359 RMS= 0.96129E-03 Markov E=    -398.5639754     t=   300207.5
Qu      76029 E=     -378.5579811591 steps=  963 RMS= 0.65844E-03 Markov E=    -398.5639953     t=   300211.7
Qu      76030 E=     -395.7807931319 steps=  453 RMS= 0.99287E-03 Markov E=    -398.5639953     t=   300213.1
Qu      76031 E=     -398.5639508013 steps=  439 RMS= 0.87370E-03 Markov E=    -398.5639953     t=   300214.5
Qu      76032 E=     -378.0176554880 steps=  512 RMS= 0.60456E-03 Markov E=    -398.5639508     t=   300216.3
Qu      76033 E=     -395.7807922206 steps=  514 RMS= 0.98223E-03 Markov E=    -398.5639508     t=   300218.1
Qu      76034 E=     -389.9164788252 steps=  849 RMS= 0.46582E-03 Markov E=    -398.5639508     t=   300221.7
Qu      76035 E=     -388.6049466320 steps=  734 RMS= 0.99177E-03 Markov E=    -398.5639508     t=   300224.7
Qu      76036 E=     -385.2975540106 steps=  777 RMS= 0.82105E-03 Markov E=    -398.5639508     t=   300227.8
Qu      76037 E=     -387.7193915301 steps=  979 RMS= 0.40044E-03 Markov E=    -398.5639508     t=   300232.1
Qu      76038 E=     -388.6050061214 steps=  957 RMS= 0.70788E-03 Markov E=    -398.5639508     t=   300236.2
Qu      76039 E=     -398.5639914511 steps=  355 RMS= 0.89283E-03 Markov E=    -398.5639508     t=   300237.2
Qu      76040 E=     -390.3962922624 steps=  537 RMS= 0.84584E-03 Markov E=    -398.5639915     t=   300239.1
Qu      76041 E=     -389.9164679050 steps=  471 RMS= 0.98867E-03 Markov E=    -398.5639915     t=   300240.6
Qu      76042 E=     -390.6128380115 steps=  634 RMS= 0.75920E-03 Markov E=    -398.5639915     t=   300243.2
Qu      76043 E=     -378.6320147744 steps=  691 RMS= 0.96185E-03 Markov E=    -398.5639915     t=   300245.9
Qu      76044 E=     3281.7803399434 steps=  633 RMS= 0.97979E-03 Markov E=    -398.5639915     t=   300248.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76045  did not converge
Qu      76045 E=     -389.5123510071 steps=  991 RMS= 0.26942E-02 Markov E=    -398.5639915     t=   300252.9
Qu      76046 E=     -377.9813766807 steps=  972 RMS= 0.69929E-03 Markov E=    -398.5639915     t=   300257.0
Qu      76047 E=     -388.3227366858 steps=  613 RMS= 0.86301E-03 Markov E=    -398.5639915     t=   300259.4
Qu      76048 E=     -386.8408460112 steps=  749 RMS= 0.85914E-03 Markov E=    -398.5639915     t=   300262.4
Qu      76049 E=     -395.7892256013 steps=  818 RMS= 0.65536E-03 Markov E=    -398.5639915     t=   300265.9
Qu      76050 E=     -393.2122805076 steps=  421 RMS= 0.78605E-03 Markov E=    -395.7892256     t=   300267.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      76051 E=     -396.0526329544 steps=  616 RMS= 0.88630E-03 Markov E=    -393.2122805     t=   300269.6
Qu      76052 E=     -387.1912662764 steps=  459 RMS= 0.74925E-03 Markov E=    -396.0526330     t=   300271.1
Qu      76053 E=     -391.9360986731 steps=  470 RMS= 0.92977E-03 Markov E=    -396.0526330     t=   300272.6
Qu      76054 E=     -388.4289542447 steps=  696 RMS= 0.98555E-03 Markov E=    -396.0526330     t=   300275.4
Qu      76055 E=     -376.2109526218 steps=  760 RMS= 0.99247E-03 Markov E=    -396.0526330     t=   300278.4
Qu      76056 E=     -390.0396299514 steps=  696 RMS= 0.79924E-03 Markov E=    -396.0526330     t=   300281.1
Qu      76057 E=     -396.0526200092 steps=  522 RMS= 0.89531E-03 Markov E=    -396.0526330     t=   300283.0
Qu      76058 E=     -396.0477877834 steps=  706 RMS= 0.92256E-03 Markov E=    -396.0526200     t=   300285.7
Qu      76059 E=     -391.5265394902 steps=  846 RMS= 0.98167E-03 Markov E=    -396.0477878     t=   300289.2
Qu      76060 E=     -391.9655390542 steps=  417 RMS= 0.98003E-03 Markov E=    -396.0477878     t=   300290.5
Qu      76061 E=     -382.7069744141 steps=  705 RMS= 0.83682E-03 Markov E=    -396.0477878     t=   300293.3
Qu      76062 E=     -398.5725658887 steps=  860 RMS= 0.71654E-03 Markov E=    -396.0477878     t=   300296.9
Qu      76063 E=     -388.8701632606 steps=  830 RMS= 0.92432E-03 Markov E=    -398.5725659     t=   300300.4
Qu      76064 E=     -394.8039167848 steps=  297 RMS= 0.90606E-03 Markov E=    -398.5725659     t=   300301.2
Qu      76065 E=     -384.2807422602 steps=  791 RMS= 0.90632E-03 Markov E=    -398.5725659     t=   300304.5
Qu      76066 E=     -394.0081821321 steps=  987 RMS= 0.99524E-03 Markov E=    -398.5725659     t=   300308.8
Qu      76067 E=     -385.3096381171 steps=  509 RMS= 0.91760E-03 Markov E=    -398.5725659     t=   300310.5
Qu      76068 E=     3281.8458855104 steps=  723 RMS= 0.81433E-03 Markov E=    -398.5725659     t=   300313.4
Qu      76069 E=     -383.9076475078 steps=  706 RMS= 0.89944E-03 Markov E=    -398.5725659     t=   300316.3
Qu      76070 E=     -385.3430718342 steps=  734 RMS= 0.93912E-03 Markov E=    -398.5725659     t=   300319.2
Qu      76071 E=     -380.7421718301 steps=  628 RMS= 0.97170E-03 Markov E=    -398.5725659     t=   300321.6
Qu      76072 E=     -388.8701989594 steps=  806 RMS= 0.85742E-03 Markov E=    -398.5725659     t=   300325.0
Qu      76073 E=     -392.3707936191 steps=  416 RMS= 0.85443E-03 Markov E=    -398.5725659     t=   300326.3
Qu      76074 E=     -389.5400940186 steps=  461 RMS= 0.90136E-03 Markov E=    -398.5725659     t=   300327.8
Qu      76075 E=     -382.1552533886 steps=  622 RMS= 0.97351E-03 Markov E=    -398.5725659     t=   300330.1
Qu      76076 E=     -384.0926385442 steps=  916 RMS= 0.95424E-03 Markov E=    -398.5725659     t=   300334.1
Qu      76077 E=     -388.4936183667 steps=  741 RMS= 0.68063E-03 Markov E=    -398.5725659     t=   300337.3
Qu      76078 E=     -380.1530900337 steps=  614 RMS= 0.77862E-03 Markov E=    -398.5725659     t=   300339.6
Qu      76079 E=     -396.0526559042 steps=  602 RMS= 0.80936E-03 Markov E=    -398.5725659     t=   300341.9
Qu      76080 E=     -398.5607734970 steps=  346 RMS= 0.79092E-03 Markov E=    -398.5725659     t=   300342.9
Qu      76081 E=     -385.6155249385 steps=  826 RMS= 0.89563E-03 Markov E=    -398.5607735     t=   300346.2
Qu      76082 E=     -395.4020691888 steps=  825 RMS= 0.68130E-03 Markov E=    -398.5607735     t=   300349.6
Qu      76083 E=     -395.3019126534 steps=  791 RMS= 0.90990E-03 Markov E=    -398.5607735     t=   300353.0
Qu      76084 E=     -396.9121580883 steps=  570 RMS= 0.86206E-03 Markov E=    -398.5607735     t=   300355.0
Qu      76085 E=     2112.1076103068 steps= 1087 RMS= 0.23535E-03 Markov E=    -398.5607735     t=   300359.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76086  did not converge
Qu      76086 E=     2983.6441144302 steps=  994 RMS= 0.42091E-01 Markov E=    -398.5607735     t=   300364.3
Qu      76087 E=     -386.8515957019 steps=  809 RMS= 0.91161E-03 Markov E=    -398.5607735     t=   300367.6
Qu      76088 E=     -395.5069147166 steps=  449 RMS= 0.87210E-03 Markov E=    -398.5607735     t=   300369.1
Qu      76089 E=     -393.4972672332 steps=  399 RMS= 0.82257E-03 Markov E=    -398.5607735     t=   300370.3
Qu      76090 E=     1668.1154577962 steps=  670 RMS= 0.68249E-03 Markov E=    -398.5607735     t=   300372.9
Qu      76091 E=     -388.8702303890 steps=  896 RMS= 0.59384E-03 Markov E=    -398.5607735     t=   300376.7
Qu      76092 E=     -391.4045362866 steps=  649 RMS= 0.85343E-03 Markov E=    -398.5607735     t=   300379.3
Qu      76093 E=     -388.8701861565 steps=  621 RMS= 0.99293E-03 Markov E=    -398.5607735     t=   300381.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76094  did not converge
Qu      76094 E=     -388.5271692757 steps=  976 RMS= 0.32550E-02 Markov E=    -398.5607735     t=   300386.0
Qu      76095 E=     -396.0526449781 steps=  576 RMS= 0.85407E-03 Markov E=    -398.5607735     t=   300388.1
Qu      76096 E=     -387.3986754187 steps=  780 RMS= 0.88427E-03 Markov E=    -398.5607735     t=   300391.2
Qu      76097 E=     -387.4969203454 steps=  814 RMS= 0.91144E-03 Markov E=    -398.5607735     t=   300394.7
Qu      76098 E=     -396.0328475302 steps=  536 RMS= 0.95332E-03 Markov E=    -398.5607735     t=   300396.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76099  did not converge
Qu      76099 E=     -393.9411774053 steps=  983 RMS=  16.091     Markov E=    -398.5607735     t=   300401.0
Qu      76100 E=     -398.5608193551 steps=  375 RMS= 0.89235E-03 Markov E=    -398.5607735     t=   300402.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      76101 E=     -388.8700901208 steps=  709 RMS= 0.90751E-03 Markov E=    -398.5608194     t=   300405.1
Qu      76102 E=     -388.8701878781 steps=  854 RMS= 0.79638E-03 Markov E=    -398.5608194     t=   300408.7
Qu      76103 E=     -389.5401007519 steps=  697 RMS= 0.93326E-03 Markov E=    -398.5608194     t=   300411.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76104  did not converge
Qu      76104 E=   557325.8626526581 steps= 5828 RMS= 0.85592E-01 Markov E=    -398.5608194     t=   300443.9
Qu      76105 E=     -388.8701774241 steps=  758 RMS= 0.71529E-03 Markov E=    -398.5608194     t=   300447.0
Qu      76106 E=     -386.8079008163 steps=  752 RMS= 0.85894E-03 Markov E=    -398.5608194     t=   300450.1
Qu      76107 E=     -398.5607911996 steps=  343 RMS= 0.81510E-03 Markov E=    -398.5608194     t=   300451.0
Qu      76108 E=     -388.5258435933 steps=  499 RMS= 0.99169E-03 Markov E=    -398.5607912     t=   300452.8
Qu      76109 E=     -389.5401090774 steps=  634 RMS= 0.82637E-03 Markov E=    -398.5607912     t=   300455.2
Qu      76110 E=     -394.1462175654 steps=  511 RMS= 0.99898E-03 Markov E=    -398.5607912     t=   300456.9
Qu      76111 E=     -388.4606833157 steps=  549 RMS= 0.92097E-03 Markov E=    -398.5607912     t=   300458.9
Qu      76112 E=     2974.0563881482 steps=  839 RMS= 0.88318E-03 Markov E=    -398.5607912     t=   300462.5
Qu      76113 E=     -398.5645993542 steps=  796 RMS= 0.95455E-03 Markov E=    -398.5607912     t=   300465.8
Qu      76114 E=     -386.1493092071 steps=  517 RMS= 0.83308E-03 Markov E=    -398.5645994     t=   300467.6
Qu      76115 E=     -398.7913395991 steps=  847 RMS= 0.84667E-03 Markov E=    -398.5645994     t=   300471.3
WARNING - Quench   76116  did not converge
Qu      76116 E=  1063994.1835538420 steps=10000 RMS=  3.1224     Markov E=    -398.7913396     t=   300525.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76117  did not converge
Qu      76117 E=  1178445.0541393860 steps= 9783 RMS= 0.20090E-01 Markov E=    -398.7913396     t=   300580.4
Qu      76118 E=     -398.7900147268 steps=  339 RMS= 0.83144E-03 Markov E=    -398.7913396     t=   300581.4
Qu      76119 E=     -398.7919624871 steps=  894 RMS= 0.50633E-03 Markov E=    -398.7900147     t=   300585.3
Qu      76120 E=     -398.7900729364 steps=  734 RMS= 0.86259E-03 Markov E=    -398.7919625     t=   300588.3
Qu      76121 E=     -398.7900403212 steps=  745 RMS= 0.88948E-03 Markov E=    -398.7900729     t=   300591.4
Qu      76122 E=     -366.0202796197 steps=  773 RMS= 0.85026E-03 Markov E=    -398.7900403     t=   300594.6
Qu      76123 E=     -398.7898464183 steps=  782 RMS= 0.70320E-03 Markov E=    -398.7900403     t=   300597.9
Qu      76124 E=     2962.2602783794 steps= 1070 RMS= 0.61390E-03 Markov E=    -398.7898464     t=   300602.8
Qu      76125 E=     -383.8777442050 steps=  707 RMS= 0.87725E-03 Markov E=    -398.7898464     t=   300605.6
Qu      76126 E=     -396.0527234595 steps=  758 RMS= 0.83025E-03 Markov E=    -398.7898464     t=   300608.7
Qu      76127 E=     -398.7900695902 steps=  486 RMS= 0.97300E-03 Markov E=    -398.7898464     t=   300610.3
Qu      76128 E=     -397.9569111443 steps=  421 RMS= 0.97171E-03 Markov E=    -398.7900696     t=   300611.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76129  did not converge
Qu      76129 E=   988311.6130317614 steps= 7887 RMS= 0.39361E-01 Markov E=    -398.7900696     t=   300655.8
Qu      76130 E=     -380.4932033420 steps=  540 RMS= 0.81559E-03 Markov E=    -398.7900696     t=   300657.8
Qu      76131 E=     -384.8537840634 steps=  896 RMS= 0.85857E-03 Markov E=    -398.7900696     t=   300661.7
Qu      76132 E=     -398.7900698116 steps=  315 RMS= 0.88149E-03 Markov E=    -398.7900696     t=   300662.6
Qu      76133 E=     -398.7900835374 steps=  640 RMS= 0.86077E-03 Markov E=    -398.7900698     t=   300665.1
Qu      76134 E=     -390.0419352643 steps=  858 RMS= 0.85442E-03 Markov E=    -398.7900835     t=   300668.7
Qu      76135 E=     -381.4595001308 steps=  751 RMS= 0.59970E-03 Markov E=    -398.7900835     t=   300671.6
Qu      76136 E=     -389.6844912256 steps=  537 RMS= 0.94566E-03 Markov E=    -398.7900835     t=   300673.5
Qu      76137 E=     -391.2224695693 steps=  509 RMS= 0.93947E-03 Markov E=    -398.7900835     t=   300675.2
Qu      76138 E=     -392.2424361481 steps=  909 RMS= 0.72099E-03 Markov E=    -398.7900835     t=   300679.1
Qu      76139 E=     -391.4482557336 steps=  985 RMS= 0.70844E-03 Markov E=    -398.7900835     t=   300683.5
Qu      76140 E=     -383.3468967731 steps=  701 RMS= 0.95387E-03 Markov E=    -398.7900835     t=   300686.3
Qu      76141 E=     -394.3390487925 steps=  731 RMS= 0.68920E-03 Markov E=    -398.7900835     t=   300689.2
Qu      76142 E=     -384.4241311531 steps=  615 RMS= 0.92465E-03 Markov E=    -398.7900835     t=   300691.6
Qu      76143 E=     -384.8768292432 steps= 1217 RMS= 0.75709E-03 Markov E=    -398.7900835     t=   300697.0
WARNING - Quench   76144  did not converge
Qu      76144 E=   428287.7179598847 steps=10000 RMS= 0.71104E-02 Markov E=    -398.7900835     t=   300752.1
Qu      76145 E=     -390.0364444098 steps=  800 RMS= 0.90558E-03 Markov E=    -398.7900835     t=   300755.4
Qu      76146 E=     -374.7066671277 steps=  716 RMS= 0.98532E-03 Markov E=    -398.7900835     t=   300758.3
Qu      76147 E=     -394.3685258224 steps=  504 RMS= 0.74320E-03 Markov E=    -398.7900835     t=   300760.1
Qu      76148 E=     -398.7900666450 steps=  379 RMS= 0.95017E-03 Markov E=    -398.7900835     t=   300761.2
Qu      76149 E=     -389.6068675281 steps=  492 RMS= 0.74748E-03 Markov E=    -398.7900666     t=   300762.8
Qu      76150 E=     -398.7900721977 steps=  453 RMS= 0.73347E-03 Markov E=    -398.7900666     t=   300764.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      76151 E=     2980.4472167762 steps=  757 RMS= 0.99592E-03 Markov E=    -398.7900722     t=   300767.4
Qu      76152 E=     -390.0395479320 steps=  822 RMS= 0.70540E-03 Markov E=    -398.7900722     t=   300770.8
Qu      76153 E=     -398.7900496436 steps=  367 RMS= 0.99072E-03 Markov E=    -398.7900722     t=   300771.9
Qu      76154 E=     -386.6817415839 steps=  744 RMS= 0.76783E-03 Markov E=    -398.7900496     t=   300774.7
Qu      76155 E=     3309.1157694612 steps=  787 RMS= 0.85964E-03 Markov E=    -398.7900496     t=   300778.0
Qu      76156 E=     -392.1202143672 steps=  446 RMS= 0.90574E-03 Markov E=    -398.7900496     t=   300779.4
Qu      76157 E=     3260.8390885470 steps=  754 RMS= 0.89022E-03 Markov E=    -398.7900496     t=   300782.6
Qu      76158 E=     -398.7900859829 steps=  846 RMS= 0.81160E-03 Markov E=    -398.7900496     t=   300786.2
Qu      76159 E=     -389.6133073484 steps=  416 RMS= 0.94641E-03 Markov E=    -398.7900860     t=   300787.5
Qu      76160 E=     -398.8164479965 steps=  866 RMS= 0.65501E-03 Markov E=    -398.7900860     t=   300791.2
Qu      76161 E=     -398.5607901420 steps=  476 RMS= 0.94282E-03 Markov E=    -398.8164480     t=   300792.8
Qu      76162 E=     -398.5608070867 steps=  377 RMS= 0.78743E-03 Markov E=    -398.5607901     t=   300793.9
Qu      76163 E=     -388.5258318093 steps=  405 RMS= 0.84537E-03 Markov E=    -398.5608071     t=   300795.1
Qu      76164 E=     -396.1482195997 steps=  795 RMS= 0.71243E-03 Markov E=    -398.5608071     t=   300798.5
Qu      76165 E=     -382.8324253996 steps=  701 RMS= 0.71231E-03 Markov E=    -398.5608071     t=   300801.2
Qu      76166 E=     -398.5607997667 steps=  397 RMS= 0.98393E-03 Markov E=    -398.5608071     t=   300802.4
Qu      76167 E=     -389.4756333855 steps=  851 RMS= 0.92878E-03 Markov E=    -398.5607998     t=   300806.0
Qu      76168 E=     -388.8701535486 steps=  654 RMS= 0.84695E-03 Markov E=    -398.5607998     t=   300808.5
Qu      76169 E=     -398.5608164096 steps=  552 RMS= 0.90402E-03 Markov E=    -398.5607998     t=   300810.6
Qu      76170 E=     -395.0808868335 steps=  884 RMS= 0.80655E-03 Markov E=    -398.5608164     t=   300814.4
Qu      76171 E=     -386.1651412264 steps=  739 RMS= 0.91622E-03 Markov E=    -398.5608164     t=   300817.4
Qu      76172 E=     -398.5607905216 steps=  407 RMS= 0.96365E-03 Markov E=    -398.5608164     t=   300818.7
Qu      76173 E=     -393.5446718444 steps=  705 RMS= 0.93362E-03 Markov E=    -398.5607905     t=   300821.5
Qu      76174 E=     -388.8701789453 steps= 1152 RMS= 0.89915E-03 Markov E=    -398.5607905     t=   300826.8
Qu      76175 E=     -396.0526598516 steps=  592 RMS= 0.86242E-03 Markov E=    -398.5607905     t=   300829.1
Qu      76176 E=     -396.0526246610 steps=  638 RMS= 0.97005E-03 Markov E=    -398.5607905     t=   300831.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76177  did not converge
Qu      76177 E=     2987.1325695505 steps=  990 RMS= 0.13731     Markov E=    -398.5607905     t=   300836.0
Qu      76178 E=     -398.5608229226 steps=  424 RMS= 0.92201E-03 Markov E=    -398.5607905     t=   300837.4
Qu      76179 E=     -386.7727792139 steps=  683 RMS= 0.83187E-03 Markov E=    -398.5608229     t=   300840.1
Qu      76180 E=     -390.5162486236 steps=  610 RMS= 0.96314E-03 Markov E=    -398.5608229     t=   300842.4
Qu      76181 E=     -388.2305957128 steps=  531 RMS= 0.54385E-03 Markov E=    -398.5608229     t=   300844.3
Qu      76182 E=     -381.6535377724 steps=  640 RMS= 0.48016E-03 Markov E=    -398.5608229     t=   300846.8
Qu      76183 E=     -388.8701639841 steps=  746 RMS= 0.94806E-03 Markov E=    -398.5608229     t=   300849.8
Qu      76184 E=     -385.0793384107 steps=  650 RMS= 0.65600E-03 Markov E=    -398.5608229     t=   300852.4
Qu      76185 E=     -398.5608281844 steps=  421 RMS= 0.88850E-03 Markov E=    -398.5608229     t=   300853.7
Qu      76186 E=     -366.7238128327 steps=  687 RMS= 0.71665E-03 Markov E=    -398.5608282     t=   300856.5
Qu      76187 E=     -398.5608064196 steps=  329 RMS= 0.93247E-03 Markov E=    -398.5608282     t=   300857.4
Qu      76188 E=     2111.8507282452 steps=  650 RMS= 0.89828E-03 Markov E=    -398.5608064     t=   300859.9
Qu      76189 E=     -398.5608043502 steps=  374 RMS= 0.85143E-03 Markov E=    -398.5608064     t=   300861.0
Qu      76190 E=     -388.8700517124 steps=  535 RMS= 0.88055E-03 Markov E=    -398.5608044     t=   300862.9
Qu      76191 E=     -385.3432630568 steps=  672 RMS= 0.84766E-03 Markov E=    -398.5608044     t=   300865.5
Qu      76192 E=     2977.1317624165 steps=  704 RMS= 0.89551E-03 Markov E=    -398.5608044     t=   300868.3
Qu      76193 E=     -394.8464115606 steps=  419 RMS= 0.67650E-03 Markov E=    -398.5608044     t=   300869.6
Qu      76194 E=     -378.3964948921 steps=  692 RMS= 0.97681E-03 Markov E=    -398.5608044     t=   300872.3
Qu      76195 E=     -391.2430194682 steps=  652 RMS= 0.84625E-03 Markov E=    -398.5608044     t=   300874.9
Qu      76196 E=     -393.0248937956 steps=  883 RMS= 0.60317E-03 Markov E=    -398.5608044     t=   300878.8
Qu      76197 E=     -396.3350906017 steps= 1388 RMS= 0.91613E-03 Markov E=    -398.5608044     t=   300885.3
Qu      76198 E=     -396.3350617662 steps=  468 RMS= 0.77942E-03 Markov E=    -396.3350906     t=   300886.8
Qu      76199 E=     -387.1373363023 steps=  667 RMS= 0.94905E-03 Markov E=    -396.3350618     t=   300889.4
Qu      76200 E=     -397.2619292302 steps=  567 RMS= 0.90955E-03 Markov E=    -396.3350618     t=   300891.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      76201 E=     -394.2614650582 steps=  542 RMS= 0.87558E-03 Markov E=    -397.2619292     t=   300893.5
Qu      76202 E=     -374.1805261446 steps=  496 RMS= 0.88847E-03 Markov E=    -397.2619292     t=   300895.2
Qu      76203 E=     -394.2614208351 steps=  398 RMS= 0.80666E-03 Markov E=    -397.2619292     t=   300896.3
Qu      76204 E=     -396.5667451355 steps=  624 RMS= 0.87025E-03 Markov E=    -397.2619292     t=   300898.8
Qu      76205 E=     -384.1648089174 steps=  524 RMS= 0.99022E-03 Markov E=    -396.5667451     t=   300900.6
Qu      76206 E=     -396.5667274744 steps=  520 RMS= 0.90084E-03 Markov E=    -396.5667451     t=   300902.4
Qu      76207 E=     -396.5667507734 steps=  552 RMS= 0.79315E-03 Markov E=    -396.5667275     t=   300904.4
Qu      76208 E=     -394.2614474557 steps=  729 RMS= 0.94006E-03 Markov E=    -396.5667508     t=   300907.3
Qu      76209 E=     -396.5667269102 steps=  368 RMS= 0.69212E-03 Markov E=    -396.5667508     t=   300908.3
Qu      76210 E=     -387.8067430458 steps=  486 RMS= 0.95501E-03 Markov E=    -396.5667269     t=   300910.0
Qu      76211 E=     -397.2775844184 steps=  701 RMS= 0.77723E-03 Markov E=    -396.5667269     t=   300912.7
Qu      76212 E=     -397.2619169842 steps=  325 RMS= 0.89640E-03 Markov E=    -397.2775844     t=   300913.6
Qu      76213 E=     -397.2619571987 steps=  430 RMS= 0.77478E-03 Markov E=    -397.2619170     t=   300914.9
Qu      76214 E=     -394.3195633422 steps=  505 RMS= 0.96323E-03 Markov E=    -397.2619572     t=   300916.6
Qu      76215 E=     -394.2614568606 steps=  510 RMS= 0.85189E-03 Markov E=    -397.2619572     t=   300918.4
Qu      76216 E=     -397.2619330347 steps=  387 RMS= 0.82410E-03 Markov E=    -397.2619572     t=   300919.5
Qu      76217 E=     -394.2614092911 steps=  510 RMS= 0.92117E-03 Markov E=    -397.2619330     t=   300921.3
Qu      76218 E=     -397.2619681627 steps=  413 RMS= 0.89828E-03 Markov E=    -397.2619330     t=   300922.5
Qu      76219 E=     -397.2619565666 steps=  507 RMS= 0.74776E-03 Markov E=    -397.2619682     t=   300924.2
Qu      76220 E=     -397.2168879300 steps=  787 RMS= 0.80213E-03 Markov E=    -397.2619566     t=   300927.4
Qu      76221 E=     -396.8555672316 steps=  514 RMS= 0.97683E-03 Markov E=    -397.2168879     t=   300929.1
Qu      76222 E=     -389.9495379100 steps=  489 RMS= 0.92050E-03 Markov E=    -396.8555672     t=   300930.8
Qu      76223 E=     -397.2619194760 steps=  354 RMS= 0.99553E-03 Markov E=    -396.8555672     t=   300931.8
Qu      76224 E=     -399.1205636129 steps=  765 RMS= 0.91763E-03 Markov E=    -397.2619195     t=   300935.0
Qu      76225 E=     -396.9704905022 steps=  594 RMS= 0.97889E-03 Markov E=    -399.1205636     t=   300937.2
Qu      76226 E=     -398.8143959808 steps=  456 RMS= 0.77888E-03 Markov E=    -399.1205636     t=   300938.7
Qu      76227 E=     -394.0615625843 steps=  699 RMS= 0.89304E-03 Markov E=    -398.8143960     t=   300941.5
Qu      76228 E=     -398.8143876583 steps=  370 RMS= 0.91491E-03 Markov E=    -398.8143960     t=   300942.5
Qu      76229 E=     -397.4248974862 steps=  475 RMS= 0.94753E-03 Markov E=    -398.8143877     t=   300944.1
Qu      76230 E=     -390.9155309489 steps=  629 RMS= 0.85731E-03 Markov E=    -398.8143877     t=   300946.4
Qu      76231 E=     -398.9132698420 steps=  600 RMS= 0.93110E-03 Markov E=    -398.8143877     t=   300948.7
Qu      76232 E=     -397.4274369109 steps=  688 RMS= 0.94899E-03 Markov E=    -398.9132698     t=   300951.4
Qu      76233 E=     -396.9704401145 steps=  545 RMS= 0.98683E-03 Markov E=    -398.9132698     t=   300953.3
Qu      76234 E=     -392.5459890434 steps=  643 RMS= 0.80070E-03 Markov E=    -398.9132698     t=   300955.7
Qu      76235 E=     -392.9148982842 steps=  399 RMS= 0.72226E-03 Markov E=    -398.9132698     t=   300956.9
Qu      76236 E=     -394.1234810383 steps=  444 RMS= 0.92853E-03 Markov E=    -398.9132698     t=   300958.3
Qu      76237 E=     -398.9132518146 steps=  433 RMS= 0.74263E-03 Markov E=    -398.9132698     t=   300959.7
Qu      76238 E=     -392.7065930832 steps=  648 RMS= 0.99515E-03 Markov E=    -398.9132518     t=   300962.1
Qu      76239 E=     -393.7849038507 steps=  743 RMS= 0.90979E-03 Markov E=    -398.9132518     t=   300965.1
Qu      76240 E=     -380.2956161355 steps=  545 RMS= 0.82352E-03 Markov E=    -398.9132518     t=   300967.1
Qu      76241 E=     -389.4870044101 steps=  875 RMS= 0.86835E-03 Markov E=    -398.9132518     t=   300970.8
Qu      76242 E=     -398.9132038002 steps=  663 RMS= 0.91652E-03 Markov E=    -398.9132518     t=   300973.3
Qu      76243 E=     -398.9132372105 steps=  397 RMS= 0.97323E-03 Markov E=    -398.9132038     t=   300974.5
Qu      76244 E=     -397.4656199451 steps=  696 RMS= 0.90691E-03 Markov E=    -398.9132372     t=   300977.2
Qu      76245 E=     -394.0672511811 steps=  850 RMS= 0.74756E-03 Markov E=    -398.9132372     t=   300980.6
Qu      76246 E=     -398.8143897621 steps=  685 RMS= 0.83192E-03 Markov E=    -398.9132372     t=   300983.3
Qu      76247 E=     -398.8143805390 steps=  408 RMS= 0.99369E-03 Markov E=    -398.8143898     t=   300984.6
Qu      76248 E=     2979.9737280841 steps= 1077 RMS= 0.73232E-03 Markov E=    -398.8143805     t=   300989.3
Qu      76249 E=     -385.0960353022 steps=  576 RMS= 0.99953E-03 Markov E=    -398.8143805     t=   300991.4
Qu      76250 E=     -393.7858291712 steps=  629 RMS= 0.95801E-03 Markov E=    -398.8143805     t=   300993.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      76251 E=     -392.5472864494 steps=  800 RMS= 0.59937E-03 Markov E=    -398.8143805     t=   300997.0
Qu      76252 E=     -377.1723257220 steps=  841 RMS= 0.85528E-03 Markov E=    -398.8143805     t=   301000.4
Qu      76253 E=     2984.4667730958 steps=  827 RMS= 0.68889E-03 Markov E=    -398.8143805     t=   301003.8
Qu      76254 E=     -398.8143387175 steps=  369 RMS= 0.89361E-03 Markov E=    -398.8143805     t=   301004.9
Qu      76255 E=     -380.2325384653 steps=  691 RMS= 0.53698E-03 Markov E=    -398.8143387     t=   301007.4
Qu      76256 E=     -394.0670760589 steps=  732 RMS= 0.90992E-03 Markov E=    -398.8143387     t=   301010.3
Qu      76257 E=     -373.0072182629 steps=  632 RMS= 0.90587E-03 Markov E=    -398.8143387     t=   301012.6
Qu      76258 E=     -398.8143824042 steps=  415 RMS= 0.92930E-03 Markov E=    -398.8143387     t=   301013.8
Qu      76259 E=     -398.9132699711 steps=  503 RMS= 0.99582E-03 Markov E=    -398.8143824     t=   301015.5
Qu      76260 E=     -398.8143775554 steps=  443 RMS= 0.85797E-03 Markov E=    -398.9132700     t=   301016.9
Qu      76261 E=     -394.6251735824 steps=  671 RMS= 0.87405E-03 Markov E=    -398.9132700     t=   301019.4
Qu      76262 E=     -398.9131260553 steps=  484 RMS= 0.89530E-03 Markov E=    -398.9132700     t=   301021.0
Qu      76263 E=     -398.8143666773 steps=  622 RMS= 0.99982E-03 Markov E=    -398.9131261     t=   301023.4
Qu      76264 E=     -397.4248920076 steps=  495 RMS= 0.99071E-03 Markov E=    -398.8143667     t=   301025.1
Qu      76265 E=     -394.0614916377 steps=  792 RMS= 0.87567E-03 Markov E=    -397.4248920     t=   301028.3
Qu      76266 E=     -397.4248719892 steps=  431 RMS= 0.79479E-03 Markov E=    -397.4248920     t=   301029.6
Qu      76267 E=     -392.9158815415 steps=  802 RMS= 0.88125E-03 Markov E=    -397.4248720     t=   301032.9
Qu      76268 E=     -397.4248888872 steps=  406 RMS= 0.82159E-03 Markov E=    -397.4248720     t=   301034.1
Qu      76269 E=     -394.0615192091 steps=  613 RMS= 0.71740E-03 Markov E=    -397.4248889     t=   301036.4
Qu      76270 E=     -394.0615172771 steps=  513 RMS= 0.92605E-03 Markov E=    -397.4248889     t=   301038.1
Qu      76271 E=     -392.5734601032 steps=  717 RMS= 0.85869E-03 Markov E=    -397.4248889     t=   301041.1
Qu      76272 E=     -396.9704753227 steps=  453 RMS= 0.90486E-03 Markov E=    -397.4248889     t=   301042.5
Qu      76273 E=     -394.1243939823 steps=  425 RMS= 0.94113E-03 Markov E=    -396.9704753     t=   301043.8
Qu      76274 E=     -377.6123106686 steps=  850 RMS= 0.71911E-03 Markov E=    -396.9704753     t=   301047.4
Qu      76275 E=     -394.0615045026 steps=  501 RMS= 0.82050E-03 Markov E=    -396.9704753     t=   301049.1
Qu      76276 E=     -397.0157632681 steps=  629 RMS= 0.76042E-03 Markov E=    -396.9704753     t=   301051.4
Qu      76277 E=     -394.1420231885 steps=  731 RMS= 0.97546E-03 Markov E=    -397.0157633     t=   301054.2
Qu      76278 E=     -388.8623586750 steps=  631 RMS= 0.78622E-03 Markov E=    -397.0157633     t=   301056.6
Qu      76279 E=     -396.9704693168 steps=  693 RMS= 0.70226E-03 Markov E=    -397.0157633     t=   301059.3
Qu      76280 E=     -396.9703718231 steps=  501 RMS= 0.88080E-03 Markov E=    -396.9704693     t=   301061.0
Qu      76281 E=     -391.6959314367 steps=  741 RMS= 0.76546E-03 Markov E=    -396.9703718     t=   301064.1
Qu      76282 E=     -394.0615020440 steps=  621 RMS= 0.90882E-03 Markov E=    -396.9703718     t=   301066.4
Qu      76283 E=     -397.4247954636 steps=  599 RMS= 0.98596E-03 Markov E=    -396.9703718     t=   301068.6
Qu      76284 E=     -397.4245056493 steps=  568 RMS= 0.93666E-03 Markov E=    -397.4247955     t=   301070.7
Qu      76285 E=     -397.4242342392 steps=  576 RMS= 0.97887E-03 Markov E=    -397.4245056     t=   301072.8
Qu      76286 E=     -399.1205849275 steps=  593 RMS= 0.96231E-03 Markov E=    -397.4242342     t=   301075.0
Qu      76287 E=     -387.1198661782 steps=  803 RMS= 0.95269E-03 Markov E=    -399.1205849     t=   301078.3
Qu      76288 E=     -388.6501128832 steps=  408 RMS= 0.78758E-03 Markov E=    -399.1205849     t=   301079.4
Qu      76289 E=     -397.4248868002 steps=  557 RMS= 0.88506E-03 Markov E=    -399.1205849     t=   301081.5
Qu      76290 E=     -396.3912579661 steps=  888 RMS= 0.90740E-03 Markov E=    -399.1205849     t=   301085.1
Qu      76291 E=     -393.5633231813 steps=  637 RMS= 0.94432E-03 Markov E=    -396.3912580     t=   301087.6
Qu      76292 E=     -396.3245903329 steps=  512 RMS= 0.81860E-03 Markov E=    -396.3912580     t=   301089.4
Qu      76293 E=     -390.5457607026 steps=  625 RMS= 0.91907E-03 Markov E=    -396.3245903     t=   301091.7
Qu      76294 E=     -396.3245603396 steps=  366 RMS= 0.96679E-03 Markov E=    -396.3245903     t=   301092.7
Qu      76295 E=     -393.0614328311 steps=  868 RMS= 0.55911E-03 Markov E=    -396.3245603     t=   301096.3
Qu      76296 E=     -399.2019101225 steps=  831 RMS= 0.96263E-03 Markov E=    -396.3245603     t=   301099.9
Qu      76297 E=     -394.6372662033 steps=  459 RMS= 0.82641E-03 Markov E=    -399.2019101     t=   301101.3
Qu      76298 E=     -396.7084615264 steps=  512 RMS= 0.91488E-03 Markov E=    -399.2019101     t=   301103.1
Qu      76299 E=     -393.3624331612 steps=  791 RMS= 0.85097E-03 Markov E=    -396.7084615     t=   301106.4
Qu      76300 E=     -396.7084405827 steps=  606 RMS= 0.96700E-03 Markov E=    -396.7084615     t=   301108.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      76301 E=     -393.3626335609 steps=  562 RMS= 0.74177E-03 Markov E=    -396.7084406     t=   301110.8
Qu      76302 E=     -392.7959967305 steps=  641 RMS= 0.70308E-03 Markov E=    -396.7084406     t=   301113.3
Qu      76303 E=     -393.4442101081 steps=  700 RMS= 0.81448E-03 Markov E=    -396.7084406     t=   301115.9
Qu      76304 E=     -393.3622019443 steps=  639 RMS= 0.74350E-03 Markov E=    -396.7084406     t=   301118.4
Qu      76305 E=     -389.4222153857 steps=  497 RMS= 0.92319E-03 Markov E=    -396.7084406     t=   301120.1
Qu      76306 E=     -393.3624741221 steps=  561 RMS= 0.90804E-03 Markov E=    -396.7084406     t=   301122.0
Qu      76307 E=     -396.7084593867 steps=  432 RMS= 0.98872E-03 Markov E=    -396.7084406     t=   301123.4
Qu      76308 E=     -389.8304310056 steps=  585 RMS= 0.96856E-03 Markov E=    -396.7084594     t=   301125.6
Qu      76309 E=     -394.0873400877 steps=  490 RMS= 0.87336E-03 Markov E=    -396.7084594     t=   301127.2
Qu      76310 E=     -396.3245646027 steps=  581 RMS= 0.93896E-03 Markov E=    -396.7084594     t=   301129.3
Qu      76311 E=     -375.6841409672 steps=  493 RMS= 0.86780E-03 Markov E=    -396.3245646     t=   301131.0
Qu      76312 E=     -393.3626162675 steps=  567 RMS= 0.93007E-03 Markov E=    -396.3245646     t=   301133.0
Qu      76313 E=     -396.7084638491 steps=  452 RMS= 0.96973E-03 Markov E=    -396.3245646     t=   301134.4
Qu      76314 E=     -389.8618431801 steps=  598 RMS= 0.99957E-03 Markov E=    -396.7084638     t=   301136.6
Qu      76315 E=     -399.0184703681 steps=  755 RMS= 0.95190E-03 Markov E=    -396.7084638     t=   301139.7
Qu      76316 E=   147505.1932461723 steps= 4862 RMS= 0.86548E-03 Markov E=    -399.0184704     t=   301165.9
Qu      76317 E=     -399.0184711860 steps=  395 RMS= 0.83878E-03 Markov E=    -399.0184704     t=   301167.0
Qu      76318 E=     -397.2679155109 steps=  441 RMS= 0.92821E-03 Markov E=    -399.0184712     t=   301168.4
Qu      76319 E=     -386.4091512162 steps=  636 RMS= 0.71723E-03 Markov E=    -399.0184712     t=   301170.7
Qu      76320 E=     -393.4545266812 steps=  715 RMS= 0.86485E-03 Markov E=    -399.0184712     t=   301173.4
Qu      76321 E=     -385.3073686634 steps=  905 RMS= 0.95007E-03 Markov E=    -393.4545267     t=   301177.4
Qu      76322 E=     -393.3624991769 steps=  425 RMS= 0.94607E-03 Markov E=    -393.4545267     t=   301178.7
Qu      76323 E=     -396.7084765744 steps=  508 RMS= 0.71499E-03 Markov E=    -393.3624992     t=   301180.4
Qu      76324 E=     -396.3256016684 steps=  613 RMS= 0.88787E-03 Markov E=    -396.7084766     t=   301182.6
Qu      76325 E=     3268.0714386436 steps=  757 RMS= 0.98135E-03 Markov E=    -396.3256017     t=   301185.8
Qu      76326 E=     -393.3625905232 steps=  665 RMS= 0.77971E-03 Markov E=    -396.3256017     t=   301188.3
Qu      76327 E=     -393.3626026219 steps=  638 RMS= 0.70501E-03 Markov E=    -396.3256017     t=   301190.7
Qu      76328 E=     -393.3979849765 steps=  743 RMS= 0.73685E-03 Markov E=    -393.3626026     t=   301193.6
Qu      76329 E=     -393.3626433440 steps=  502 RMS= 0.95332E-03 Markov E=    -393.3979850     t=   301195.3
Qu      76330 E=     -396.3245831831 steps=  560 RMS= 0.91368E-03 Markov E=    -393.3626433     t=   301197.3
Qu      76331 E=     -392.9083177048 steps= 1082 RMS= 0.84477E-03 Markov E=    -396.3245832     t=   301202.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76332  did not converge
Qu      76332 E=   416715.8656607283 steps= 6699 RMS= 0.29507E-02 Markov E=    -396.3245832     t=   301238.8
Qu      76333 E=     -394.0615680173 steps=  630 RMS= 0.57790E-03 Markov E=    -396.3245832     t=   301241.1
Qu      76334 E=     -394.0615418357 steps=  492 RMS= 0.79444E-03 Markov E=    -394.0615680     t=   301242.7
Qu      76335 E=     -394.0615439785 steps=  618 RMS= 0.94738E-03 Markov E=    -394.0615418     t=   301245.0
Qu      76336 E=     -394.0615530364 steps=  506 RMS= 0.87563E-03 Markov E=    -394.0615440     t=   301246.7
Qu      76337 E=     -394.0615220588 steps=  520 RMS= 0.98025E-03 Markov E=    -394.0615530     t=   301248.5
Qu      76338 E=     -387.7073861739 steps=  463 RMS= 0.96932E-03 Markov E=    -394.0615221     t=   301249.9
Qu      76339 E=     -394.0615589312 steps=  516 RMS= 0.80487E-03 Markov E=    -394.0615221     t=   301251.6
Qu      76340 E=     -394.0614867051 steps=  580 RMS= 0.89460E-03 Markov E=    -394.0615589     t=   301253.7
Qu      76341 E=     -394.0615318413 steps=  478 RMS= 0.87192E-03 Markov E=    -394.0614867     t=   301255.3
Qu      76342 E=     -392.3517185148 steps=  604 RMS= 0.89938E-03 Markov E=    -394.0615318     t=   301257.5
Qu      76343 E=     -394.0615669663 steps=  603 RMS= 0.69951E-03 Markov E=    -394.0615318     t=   301259.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76344  did not converge
Qu      76344 E=     3320.9376528804 steps=  994 RMS= 0.23242E-02 Markov E=    -394.0615670     t=   301264.3
Qu      76345 E=     -388.1435992439 steps=  578 RMS= 0.95660E-03 Markov E=    -394.0615670     t=   301266.3
Qu      76346 E=     -394.0708780430 steps=  633 RMS= 0.87104E-03 Markov E=    -394.0615670     t=   301268.7
Qu      76347 E=     -397.4248523702 steps=  489 RMS= 0.99760E-03 Markov E=    -394.0708780     t=   301270.3
Qu      76348 E=     -393.7845686816 steps=  532 RMS= 0.94807E-03 Markov E=    -397.4248524     t=   301272.2
Qu      76349 E=     -394.0613392875 steps=  500 RMS= 0.99781E-03 Markov E=    -397.4248524     t=   301273.8
Qu      76350 E=     -393.5590638971 steps=  568 RMS= 0.95261E-03 Markov E=    -397.4248524     t=   301275.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      76351 E=     -377.1213323183 steps=  494 RMS= 0.93994E-03 Markov E=    -397.4248524     t=   301277.6
Qu      76352 E=     -399.0184733054 steps=  705 RMS= 0.89094E-03 Markov E=    -397.4248524     t=   301280.5
Qu      76353 E=     -385.1686579836 steps=  834 RMS= 0.96950E-03 Markov E=    -399.0184733     t=   301284.0
Qu      76354 E=     3286.6402437347 steps=  552 RMS= 0.99770E-03 Markov E=    -399.0184733     t=   301286.0
Qu      76355 E=     -376.5065338822 steps=  658 RMS= 0.88515E-03 Markov E=    -399.0184733     t=   301288.4
Qu      76356 E=     -393.3624948881 steps=  719 RMS= 0.70702E-03 Markov E=    -399.0184733     t=   301291.3
Qu      76357 E=     -389.4222163450 steps=  485 RMS= 0.84215E-03 Markov E=    -399.0184733     t=   301292.9
Qu      76358 E=     -385.1957582961 steps=  672 RMS= 0.97375E-03 Markov E=    -399.0184733     t=   301295.5
Qu      76359 E=     -394.6380230564 steps=  619 RMS= 0.85591E-03 Markov E=    -399.0184733     t=   301297.8
Qu      76360 E=     -389.8827495106 steps=  622 RMS= 0.76086E-03 Markov E=    -399.0184733     t=   301300.2
Qu      76361 E=     3280.4744486509 steps=  683 RMS= 0.90787E-03 Markov E=    -399.0184733     t=   301302.9
Qu      76362 E=     -369.8432873352 steps=  742 RMS= 0.98410E-03 Markov E=    -399.0184733     t=   301305.9
Qu      76363 E=     -390.2491523888 steps=  456 RMS= 0.94843E-03 Markov E=    -399.0184733     t=   301307.3
Qu      76364 E=     -399.0184681467 steps=  411 RMS= 0.94906E-03 Markov E=    -399.0184733     t=   301308.5
Qu      76365 E=     -393.3625880690 steps=  625 RMS= 0.83152E-03 Markov E=    -399.0184681     t=   301310.9
Qu      76366 E=     -392.5206053776 steps=  892 RMS= 0.80864E-03 Markov E=    -399.0184681     t=   301314.7
Qu      76367 E=     -384.0548460524 steps=  739 RMS= 0.95695E-03 Markov E=    -399.0184681     t=   301317.7
Qu      76368 E=     -380.3532428727 steps=  510 RMS= 0.99430E-03 Markov E=    -399.0184681     t=   301319.4
Qu      76369 E=     -393.3626392556 steps=  598 RMS= 0.88984E-03 Markov E=    -399.0184681     t=   301321.6
Qu      76370 E=     -396.6432642648 steps=  864 RMS= 0.96478E-03 Markov E=    -399.0184681     t=   301325.2
Qu      76371 E=     -390.4219673987 steps=  566 RMS= 0.97694E-03 Markov E=    -399.0184681     t=   301327.2
Qu      76372 E=     -397.8854566239 steps=  474 RMS= 0.90141E-03 Markov E=    -399.0184681     t=   301328.8
Qu      76373 E=     -399.0184760046 steps=  475 RMS= 0.89875E-03 Markov E=    -399.0184681     t=   301330.4
Qu      76374 E=     -393.3632836763 steps=  749 RMS= 0.85508E-03 Markov E=    -399.0184760     t=   301333.3
Qu      76375 E=     -392.8702710067 steps=  707 RMS= 0.94080E-03 Markov E=    -399.0184760     t=   301336.1
Qu      76376 E=     -399.0185147158 steps=  434 RMS= 0.96370E-03 Markov E=    -399.0184760     t=   301337.4
Qu      76377 E=     -396.3271049663 steps=  600 RMS= 0.90991E-03 Markov E=    -399.0185147     t=   301339.6
Qu      76378 E=     -393.3626155196 steps=  589 RMS= 0.76039E-03 Markov E=    -399.0185147     t=   301341.8
Qu      76379 E=     -396.7084707137 steps=  470 RMS= 0.74466E-03 Markov E=    -399.0185147     t=   301343.3
Qu      76380 E=     2974.1920370077 steps=  504 RMS= 0.91589E-03 Markov E=    -396.7084707     t=   301345.1
Qu      76381 E=     -388.2849261513 steps=  791 RMS= 0.86231E-03 Markov E=    -396.7084707     t=   301348.4
Qu      76382 E=     -393.3626447617 steps=  585 RMS= 0.58240E-03 Markov E=    -396.7084707     t=   301350.5
Qu      76383 E=     -385.0184914853 steps=  508 RMS= 0.95606E-03 Markov E=    -396.7084707     t=   301352.3
Qu      76384 E=     -396.3109512711 steps=  409 RMS= 0.93809E-03 Markov E=    -396.7084707     t=   301353.5
Qu      76385 E=     -399.1205959337 steps=  472 RMS= 0.98442E-03 Markov E=    -396.3109513     t=   301355.1
Qu      76386 E=     -388.7179213725 steps=  429 RMS= 0.69368E-03 Markov E=    -399.1205959     t=   301356.4
Qu      76387 E=     -399.4095911861 steps=  718 RMS= 0.91459E-03 Markov E=    -399.1205959     t=   301359.2
Qu      76388 E=     -393.0933879168 steps=  413 RMS= 0.76075E-03 Markov E=    -399.4095912     t=   301360.4
Qu      76389 E=     -385.0048959154 steps=  766 RMS= 0.91831E-03 Markov E=    -399.4095912     t=   301363.4
Qu      76390 E=     3276.7563076609 steps=  498 RMS= 0.98809E-03 Markov E=    -399.4095912     t=   301365.1
Qu      76391 E=     -388.7318241865 steps=  496 RMS= 0.77715E-03 Markov E=    -399.4095912     t=   301366.7
Qu      76392 E=     -397.3504388046 steps=  664 RMS= 0.92935E-03 Markov E=    -399.4095912     t=   301369.3
Qu      76393 E=     -399.1205981091 steps=  674 RMS= 0.91478E-03 Markov E=    -399.4095912     t=   301371.9
Qu      76394 E=     -399.0184781684 steps=  436 RMS= 0.91003E-03 Markov E=    -399.1205981     t=   301373.3
Qu      76395 E=     -396.7084624926 steps=  693 RMS= 0.80184E-03 Markov E=    -399.0184782     t=   301376.0
Qu      76396 E=     -393.3626563177 steps=  784 RMS= 0.75684E-03 Markov E=    -399.0184782     t=   301379.2
Qu      76397 E=     -386.0123096648 steps=  645 RMS= 0.94130E-03 Markov E=    -399.0184782     t=   301381.6
Qu      76398 E=     -401.3155215827 steps=  436 RMS= 0.58844E-03 Markov E=    -399.0184782     t=   301383.0
Qu      76399 E=     -392.0272089917 steps=  693 RMS= 0.81918E-03 Markov E=    -401.3155216     t=   301385.7
Qu      76400 E=     -395.7438687210 steps=  541 RMS= 0.87011E-03 Markov E=    -401.3155216     t=   301387.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      76401 E=     -401.3153857034 steps=  344 RMS= 0.97183E-03 Markov E=    -401.3155216     t=   301388.6
WARNING - Quench   76402  did not converge
Qu      76402 E=   979410.3635345965 steps=10000 RMS=  1.5615     Markov E=    -401.3153857     t=   301441.7
Qu      76403 E=     -401.3155091858 steps=  415 RMS= 0.97284E-03 Markov E=    -401.3153857     t=   301442.9
Qu      76404 E=     -401.3154543149 steps=  378 RMS= 0.98434E-03 Markov E=    -401.3155092     t=   301444.0
Qu      76405 E=     -387.0323931851 steps=  579 RMS= 0.98747E-03 Markov E=    -401.3154543     t=   301446.1
Qu      76406 E=     -396.7084621688 steps=  766 RMS= 0.74941E-03 Markov E=    -401.3154543     t=   301449.2
Qu      76407 E=     -393.3621696276 steps=  673 RMS= 0.99023E-03 Markov E=    -401.3154543     t=   301451.8
Qu      76408 E=     -382.8941063152 steps=  666 RMS= 0.78969E-03 Markov E=    -401.3154543     t=   301454.3
Qu      76409 E=     -389.1299002824 steps=  717 RMS= 0.82487E-03 Markov E=    -401.3154543     t=   301457.2
Qu      76410 E=     -391.7922797664 steps=  793 RMS= 0.95506E-03 Markov E=    -401.3154543     t=   301460.4
Qu      76411 E=     -389.3553296843 steps=  713 RMS= 0.67590E-03 Markov E=    -401.3154543     t=   301463.2
Qu      76412 E=     -371.8389043684 steps=  821 RMS= 0.82035E-03 Markov E=    -401.3154543     t=   301466.6
Qu      76413 E=     -394.3356688732 steps=  484 RMS= 0.98366E-03 Markov E=    -401.3154543     t=   301468.2
Qu      76414 E=     -401.1216548279 steps=  623 RMS= 0.90311E-03 Markov E=    -401.3154543     t=   301470.6
Qu      76415 E=     -392.3530745434 steps=  905 RMS= 0.92223E-03 Markov E=    -401.1216548     t=   301474.3
Qu      76416 E=     -401.1562665359 steps=  453 RMS= 0.82786E-03 Markov E=    -401.1216548     t=   301475.8
Qu      76417 E=     -390.6144276201 steps= 1111 RMS= 0.99063E-03 Markov E=    -401.1562665     t=   301480.8
Qu      76418 E=     -375.7107120781 steps=  706 RMS= 0.87827E-03 Markov E=    -401.1562665     t=   301483.5
Qu      76419 E=     -392.4499616987 steps=  646 RMS= 0.97446E-03 Markov E=    -401.1562665     t=   301486.0
Qu      76420 E=     -401.1562989456 steps=  460 RMS= 0.93457E-03 Markov E=    -401.1562665     t=   301487.5
Qu      76421 E=     -392.0609005997 steps=  575 RMS= 0.93737E-03 Markov E=    -401.1562989     t=   301489.5
Qu      76422 E=     -380.7500590213 steps=  698 RMS= 0.74008E-03 Markov E=    -401.1562989     t=   301492.3
Qu      76423 E=     -395.2919965197 steps=  647 RMS= 0.96087E-03 Markov E=    -401.1562989     t=   301494.8
Qu      76424 E=     -391.8045682414 steps=  632 RMS= 0.99754E-03 Markov E=    -395.2919965     t=   301497.1
Qu      76425 E=     -391.7922459191 steps=  550 RMS= 0.93512E-03 Markov E=    -391.8045682     t=   301499.0
Qu      76426 E=     -391.7922667045 steps=  644 RMS= 0.78578E-03 Markov E=    -391.7922459     t=   301501.5
WARNING - Quench   76427  did not converge
Qu      76427 E=   600925.9490771034 steps=10000 RMS=  1.1565     Markov E=    -391.7922667     t=   301556.2
Qu      76428 E=     -385.3205518870 steps=  827 RMS= 0.87155E-03 Markov E=    -391.7922667     t=   301559.5
Qu      76429 E=     -391.7922745653 steps=  430 RMS= 0.97317E-03 Markov E=    -391.7922667     t=   301560.8
Qu      76430 E=     -391.7922067584 steps=  609 RMS= 0.99962E-03 Markov E=    -391.7922746     t=   301563.0
Qu      76431 E=     -391.7922114395 steps=  509 RMS= 0.97715E-03 Markov E=    -391.7922068     t=   301564.8
Qu      76432 E=     -394.6803585121 steps=  574 RMS= 0.99892E-03 Markov E=    -391.7922114     t=   301566.8
Qu      76433 E=     -395.0601152601 steps=  466 RMS= 0.60925E-03 Markov E=    -394.6803585     t=   301568.3
Qu      76434 E=     -363.8184013591 steps=  724 RMS= 0.91807E-03 Markov E=    -395.0601153     t=   301571.2
Qu      76435 E=     -401.3155226031 steps=  669 RMS= 0.93153E-03 Markov E=    -395.0601153     t=   301573.8
Qu      76436 E=     -391.0192948497 steps=  775 RMS= 0.81461E-03 Markov E=    -401.3155226     t=   301576.8
Qu      76437 E=     -395.0601123740 steps=  752 RMS= 0.29653E-03 Markov E=    -401.3155226     t=   301579.8
Qu      76438 E=     -395.0601164998 steps=  677 RMS= 0.87317E-03 Markov E=    -401.3155226     t=   301582.5
Qu      76439 E=     -392.6345832722 steps=  614 RMS= 0.99347E-03 Markov E=    -401.3155226     t=   301584.8
Qu      76440 E=     -391.8024354755 steps=  862 RMS= 0.82048E-03 Markov E=    -401.3155226     t=   301588.5
Qu      76441 E=     -401.3154395902 steps=  398 RMS= 0.88145E-03 Markov E=    -401.3155226     t=   301589.7
Qu      76442 E=     -393.0817495963 steps=  700 RMS= 0.96379E-03 Markov E=    -401.3154396     t=   301592.4
Qu      76443 E=     -399.0184685525 steps=  461 RMS= 0.79554E-03 Markov E=    -401.3154396     t=   301593.9
Qu      76444 E=     -401.3155191634 steps=  502 RMS= 0.91620E-03 Markov E=    -401.3154396     t=   301595.6
Qu      76445 E=     -391.7922735654 steps=  718 RMS= 0.83001E-03 Markov E=    -401.3155192     t=   301598.4
Qu      76446 E=     -395.0601137363 steps=  646 RMS= 0.90885E-03 Markov E=    -401.3155192     t=   301600.9
Qu      76447 E=     -394.6803481768 steps=  464 RMS= 0.87643E-03 Markov E=    -395.0601137     t=   301602.5
Qu      76448 E=     -395.0601011429 steps=  545 RMS= 0.85706E-03 Markov E=    -394.6803482     t=   301604.4
Qu      76449 E=     -391.7922279503 steps=  704 RMS= 0.89372E-03 Markov E=    -395.0601011     t=   301607.2
Qu      76450 E=     -391.7922763277 steps=  500 RMS= 0.95685E-03 Markov E=    -395.0601011     t=   301608.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      76451 E=     3276.4484215394 steps=  793 RMS= 0.93509E-03 Markov E=    -395.0601011     t=   301612.1
Qu      76452 E=     -391.7922383871 steps=  825 RMS= 0.95456E-03 Markov E=    -395.0601011     t=   301615.5
Qu      76453 E=     -399.0184690962 steps=  566 RMS= 0.86314E-03 Markov E=    -395.0601011     t=   301617.7
Qu      76454 E=     -398.8143816245 steps=  408 RMS= 0.75187E-03 Markov E=    -399.0184691     t=   301618.9
Qu      76455 E=     -383.2447644384 steps=  587 RMS= 0.87519E-03 Markov E=    -399.0184691     t=   301621.0
Qu      76456 E=     -379.1491859244 steps=  529 RMS= 0.88425E-03 Markov E=    -399.0184691     t=   301622.9
Qu      76457 E=     -399.0184596529 steps=  287 RMS= 0.95050E-03 Markov E=    -399.0184691     t=   301623.6
WARNING - Quench   76458  did not converge
Qu      76458 E=  1460404.8025159380 steps=10000 RMS=  1.5089     Markov E=    -399.0184597     t=   301677.7
Qu      76459 E=     -386.4355146227 steps=  646 RMS= 0.86683E-03 Markov E=    -399.0184597     t=   301680.3
Qu      76460 E=     -380.5786153114 steps=  589 RMS= 0.90783E-03 Markov E=    -399.0184597     t=   301682.3
Qu      76461 E=     -395.0942183059 steps=  654 RMS= 0.97351E-03 Markov E=    -399.0184597     t=   301684.9
Qu      76462 E=     -392.1859279564 steps=  873 RMS= 0.78178E-03 Markov E=    -399.0184597     t=   301688.6
Qu      76463 E=     -396.7084356955 steps=  640 RMS= 0.74220E-03 Markov E=    -399.0184597     t=   301691.0
Qu      76464 E=     -396.7081132750 steps=  447 RMS= 0.83534E-03 Markov E=    -396.7084357     t=   301692.4
Qu      76465 E=     -396.7084542654 steps=  444 RMS= 0.84866E-03 Markov E=    -396.7081133     t=   301693.8
Qu      76466 E=     -394.5768224821 steps=  805 RMS= 0.81136E-03 Markov E=    -396.7084543     t=   301697.0
Qu      76467 E=     -393.1977085677 steps=  444 RMS= 0.91477E-03 Markov E=    -394.5768225     t=   301698.4
Qu      76468 E=     -393.3625769139 steps=  588 RMS= 0.82385E-03 Markov E=    -394.5768225     t=   301700.5
Qu      76469 E=     -390.9626620168 steps= 1068 RMS= 0.96917E-03 Markov E=    -393.3625769     t=   301705.3
Qu      76470 E=     -393.3625127684 steps=  626 RMS= 0.84953E-03 Markov E=    -393.3625769     t=   301707.7
Qu      76471 E=     -393.3727693735 steps=  662 RMS= 0.95675E-03 Markov E=    -393.3625128     t=   301710.2
Qu      76472 E=     -393.3626208394 steps=  685 RMS= 0.97259E-03 Markov E=    -393.3727694     t=   301712.9
Qu      76473 E=     -393.3625704515 steps=  706 RMS= 0.82801E-03 Markov E=    -393.3626208     t=   301715.7
Qu      76474 E=     -393.3624284451 steps=  769 RMS= 0.92056E-03 Markov E=    -393.3625705     t=   301718.8
Qu      76475 E=     -393.3626207885 steps=  614 RMS= 0.82753E-03 Markov E=    -393.3624284     t=   301721.1
Qu      76476 E=     -392.4421431624 steps=  571 RMS= 0.92551E-03 Markov E=    -393.3626208     t=   301723.2
Qu      76477 E=     -393.1550493149 steps=  742 RMS= 0.54644E-03 Markov E=    -392.4421432     t=   301726.1
Qu      76478 E=     -393.3623308335 steps=  481 RMS= 0.89500E-03 Markov E=    -393.1550493     t=   301727.6
Qu      76479 E=     -393.3624829466 steps=  568 RMS= 0.87694E-03 Markov E=    -393.3623308     t=   301729.7
Qu      76480 E=     -393.3622497754 steps=  499 RMS= 0.97964E-03 Markov E=    -393.3624829     t=   301731.3
Qu      76481 E=     -393.3794160110 steps=  661 RMS= 0.97353E-03 Markov E=    -393.3622498     t=   301733.8
Qu      76482 E=     -396.7084763288 steps=  523 RMS= 0.99745E-03 Markov E=    -393.3794160     t=   301735.7
Qu      76483 E=     -385.9428293358 steps=  578 RMS= 0.94888E-03 Markov E=    -396.7084763     t=   301737.8
Qu      76484 E=     -375.2690833180 steps=  687 RMS= 0.87832E-03 Markov E=    -396.7084763     t=   301740.3
Qu      76485 E=     -390.1470958515 steps=  461 RMS= 0.98037E-03 Markov E=    -396.7084763     t=   301741.8
Qu      76486 E=     -393.3625798159 steps=  562 RMS= 0.97665E-03 Markov E=    -396.7084763     t=   301743.9
Qu      76487 E=     -399.0184803054 steps=  477 RMS= 0.96337E-03 Markov E=    -396.7084763     t=   301745.5
WARNING - Quench   76488  did not converge
Qu      76488 E=   947815.4279082237 steps=10000 RMS=  1.4147     Markov E=    -399.0184803     t=   301798.5
Qu      76489 E=     -396.7084652722 steps=  702 RMS= 0.70819E-03 Markov E=    -399.0184803     t=   301801.3
Qu      76490 E=     -386.5977950329 steps=  493 RMS= 0.88372E-03 Markov E=    -399.0184803     t=   301802.9
Qu      76491 E=     -397.3672932080 steps=  632 RMS= 0.92330E-03 Markov E=    -399.0184803     t=   301805.3
Qu      76492 E=     -396.7084711565 steps=  530 RMS= 0.99435E-03 Markov E=    -399.0184803     t=   301807.2
Qu      76493 E=     -396.7599415848 steps=  637 RMS= 0.99850E-03 Markov E=    -399.0184803     t=   301809.5
Qu      76494 E=     -399.0184719021 steps=  513 RMS= 0.82992E-03 Markov E=    -399.0184803     t=   301811.3
Qu      76495 E=     -396.3735775094 steps=  604 RMS= 0.96674E-03 Markov E=    -399.0184719     t=   301813.5
Qu      76496 E=     -386.1647708595 steps=  815 RMS= 0.97856E-03 Markov E=    -399.0184719     t=   301816.9
Qu      76497 E=     -396.7085957418 steps=  717 RMS= 0.64375E-03 Markov E=    -399.0184719     t=   301819.7
Qu      76498 E=     -399.0184566628 steps=  404 RMS= 0.93570E-03 Markov E=    -399.0184719     t=   301820.9
Qu      76499 E=     -399.1206951585 steps=  444 RMS= 0.93043E-03 Markov E=    -399.0184567     t=   301822.3
Qu      76500 E=     -399.1206716775 steps=  617 RMS= 0.82004E-03 Markov E=    -399.1206952     t=   301824.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      76501 E=     -401.3155128990 steps=  473 RMS= 0.97978E-03 Markov E=    -399.1206717     t=   301826.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76502  did not converge
Qu      76502 E=   406319.8283171359 steps= 7723 RMS= 0.19486E-02 Markov E=    -401.3155129     t=   301868.6
Qu      76503 E=     -401.3155222524 steps=  495 RMS= 0.79269E-03 Markov E=    -401.3155129     t=   301870.2
Qu      76504 E=     -382.1909200826 steps=  526 RMS= 0.78347E-03 Markov E=    -401.3155223     t=   301872.0
Qu      76505 E=     -391.8424828162 steps=  750 RMS= 0.89879E-03 Markov E=    -401.3155223     t=   301874.9
Qu      76506 E=     -401.3155204012 steps=  476 RMS= 0.93094E-03 Markov E=    -401.3155223     t=   301876.5
Qu      76507 E=     -387.7789107257 steps=  743 RMS= 0.96001E-03 Markov E=    -401.3155204     t=   301879.4
Qu      76508 E=     -396.7084117891 steps=  634 RMS= 0.93314E-03 Markov E=    -401.3155204     t=   301881.9
Qu      76509 E=     -383.6869404889 steps=  699 RMS= 0.90742E-03 Markov E=    -401.3155204     t=   301884.6
Qu      76510 E=     -394.6372121925 steps=  828 RMS= 0.82390E-03 Markov E=    -401.3155204     t=   301888.0
Qu      76511 E=     -377.4481401948 steps=  809 RMS= 0.92796E-03 Markov E=    -401.3155204     t=   301891.2
Qu      76512 E=     -392.4747394764 steps=  902 RMS= 0.62815E-03 Markov E=    -401.3155204     t=   301895.0
Qu      76513 E=     -394.6373347971 steps=  558 RMS= 0.85822E-03 Markov E=    -401.3155204     t=   301896.9
Qu      76514 E=     -394.0615583804 steps= 1003 RMS= 0.95531E-03 Markov E=    -401.3155204     t=   301901.3
Qu      76515 E=     -399.4095263997 steps=  665 RMS= 0.79593E-03 Markov E=    -401.3155204     t=   301903.9
Qu      76516 E=     -392.0311459967 steps=  711 RMS= 0.96824E-03 Markov E=    -399.4095264     t=   301906.7
Qu      76517 E=     -392.0323649682 steps=  862 RMS= 0.85952E-03 Markov E=    -399.4095264     t=   301910.4
Qu      76518 E=     -387.5465982154 steps=  553 RMS= 0.89020E-03 Markov E=    -399.4095264     t=   301912.4
Qu      76519 E=     -396.7084867759 steps=  984 RMS= 0.80510E-03 Markov E=    -399.4095264     t=   301916.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76520  did not converge
Qu      76520 E=     -396.0459579714 steps=  982 RMS= 0.30272E-01 Markov E=    -399.4095264     t=   301921.2
Qu      76521 E=     -391.3399740148 steps=  617 RMS= 0.85874E-03 Markov E=    -399.4095264     t=   301923.4
Qu      76522 E=     -388.5476873166 steps=  660 RMS= 0.83160E-03 Markov E=    -399.4095264     t=   301926.0
Qu      76523 E=     -399.4095833440 steps=  586 RMS= 0.83453E-03 Markov E=    -399.4095264     t=   301928.2
Qu      76524 E=     -390.3930165489 steps=  858 RMS= 0.97143E-03 Markov E=    -399.4095833     t=   301931.8
Qu      76525 E=     -393.3626165345 steps=  715 RMS= 0.89178E-03 Markov E=    -399.4095833     t=   301934.7
Qu      76526 E=     -399.0184648792 steps=  465 RMS= 0.98780E-03 Markov E=    -399.4095833     t=   301936.2
Qu      76527 E=     -354.3561896985 steps=  826 RMS= 0.72407E-03 Markov E=    -399.0184649     t=   301939.5
Qu      76528 E=     -385.7186951022 steps=  665 RMS= 0.95128E-03 Markov E=    -399.0184649     t=   301941.9
Qu      76529 E=     -379.5470642599 steps= 1069 RMS= 0.75521E-03 Markov E=    -399.0184649     t=   301946.5
Qu      76530 E=     -392.6811699698 steps=  572 RMS= 0.86135E-03 Markov E=    -399.0184649     t=   301948.6
Qu      76531 E=     -393.4500674413 steps=  713 RMS= 0.99780E-03 Markov E=    -399.0184649     t=   301951.3
Qu      76532 E=     -390.2928022145 steps=  626 RMS= 0.98962E-03 Markov E=    -399.0184649     t=   301953.5
Qu      76533 E=     -401.3155195479 steps=  459 RMS= 0.86969E-03 Markov E=    -399.0184649     t=   301955.0
Qu      76534 E=     -394.6804108040 steps=  644 RMS= 0.83141E-03 Markov E=    -401.3155195     t=   301957.5
Qu      76535 E=     -385.7116382525 steps=  648 RMS= 0.82256E-03 Markov E=    -401.3155195     t=   301959.9
Qu      76536 E=     -390.1510689081 steps=  786 RMS= 0.87564E-03 Markov E=    -401.3155195     t=   301963.1
Qu      76537 E=     -399.0184784567 steps=  433 RMS= 0.98250E-03 Markov E=    -401.3155195     t=   301964.4
Qu      76538 E=     -387.4028398072 steps=  713 RMS= 0.75587E-03 Markov E=    -401.3155195     t=   301967.2
Qu      76539 E=     -383.3121373510 steps=  883 RMS= 0.72130E-03 Markov E=    -401.3155195     t=   301970.9
Qu      76540 E=     -397.4248809460 steps=  641 RMS= 0.97421E-03 Markov E=    -401.3155195     t=   301973.3
Qu      76541 E=     -394.1515351493 steps=  616 RMS= 0.98553E-03 Markov E=    -401.3155195     t=   301975.6
Qu      76542 E=     -399.0184608377 steps=  408 RMS= 0.94265E-03 Markov E=    -401.3155195     t=   301976.9
Qu      76543 E=     -390.1511438415 steps= 1195 RMS= 0.94322E-03 Markov E=    -401.3155195     t=   301982.3
Qu      76544 E=     -382.5718798798 steps=  645 RMS= 0.93169E-03 Markov E=    -401.3155195     t=   301984.7
Qu      76545 E=     -389.3552464433 steps=  615 RMS= 0.91169E-03 Markov E=    -401.3155195     t=   301987.0
Qu      76546 E=     -391.7922388963 steps=  859 RMS= 0.92100E-03 Markov E=    -401.3155195     t=   301990.6
Qu      76547 E=     -399.0184763087 steps=  527 RMS= 0.96334E-03 Markov E=    -401.3155195     t=   301992.4
Qu      76548 E=     2097.2080506115 steps=  889 RMS= 0.86974E-03 Markov E=    -401.3155195     t=   301996.1
Qu      76549 E=     -392.0739144129 steps=  926 RMS= 0.94678E-03 Markov E=    -401.3155195     t=   301999.9
Qu      76550 E=     -391.7922350402 steps=  615 RMS= 0.98057E-03 Markov E=    -401.3155195     t=   302002.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      76551 E=     -395.0601040067 steps=  463 RMS= 0.74997E-03 Markov E=    -401.3155195     t=   302003.7
Qu      76552 E=     -388.7630080657 steps=  555 RMS= 0.96300E-03 Markov E=    -401.3155195     t=   302005.6
Qu      76553 E=     -391.8742786543 steps=  772 RMS= 0.99959E-03 Markov E=    -401.3155195     t=   302008.6
Qu      76554 E=     -401.3236636333 steps=  619 RMS= 0.88852E-03 Markov E=    -401.3155195     t=   302010.9
Qu      76555 E=     -401.3154985473 steps=  678 RMS= 0.80155E-03 Markov E=    -401.3236636     t=   302013.5
Qu      76556 E=     -388.0024745458 steps=  873 RMS= 0.88077E-03 Markov E=    -401.3154985     t=   302017.1
Qu      76557 E=     -394.6803519639 steps=  455 RMS= 0.99230E-03 Markov E=    -401.3154985     t=   302018.5
Qu      76558 E=     -379.2865863725 steps=  840 RMS= 0.91623E-03 Markov E=    -401.3154985     t=   302022.0
Qu      76559 E=     -377.0826321354 steps=  691 RMS= 0.88016E-03 Markov E=    -401.3154985     t=   302024.7
Qu      76560 E=     -395.0601142163 steps=  521 RMS= 0.74318E-03 Markov E=    -401.3154985     t=   302026.5
Qu      76561 E=     -399.0184702839 steps=  496 RMS= 0.92777E-03 Markov E=    -401.3154985     t=   302028.2
Qu      76562 E=     -394.6372508055 steps=  452 RMS= 0.93913E-03 Markov E=    -401.3154985     t=   302029.6
Qu      76563 E=     -388.4348759348 steps=  506 RMS= 0.96758E-03 Markov E=    -401.3154985     t=   302031.3
Qu      76564 E=     -399.0184985322 steps=  401 RMS= 0.97539E-03 Markov E=    -401.3154985     t=   302032.5
Qu      76565 E=     -399.0184641180 steps=  410 RMS= 0.85965E-03 Markov E=    -401.3154985     t=   302033.7
Qu      76566 E=     -393.0757898448 steps=  590 RMS= 0.86177E-03 Markov E=    -401.3154985     t=   302035.9
Qu      76567 E=     -386.8087644459 steps=  702 RMS= 0.84961E-03 Markov E=    -401.3154985     t=   302038.6
Qu      76568 E=     -394.6803680470 steps=  483 RMS= 0.88220E-03 Markov E=    -401.3154985     t=   302040.2
Qu      76569 E=     -389.3614977710 steps=  757 RMS= 0.95655E-03 Markov E=    -401.3154985     t=   302043.2
Qu      76570 E=     -395.0600952841 steps=  827 RMS= 0.85566E-03 Markov E=    -401.3154985     t=   302046.6
Qu      76571 E=     -391.1124226543 steps=  460 RMS= 0.80354E-03 Markov E=    -401.3154985     t=   302048.1
Qu      76572 E=     -399.0184794312 steps=  458 RMS= 0.76783E-03 Markov E=    -401.3154985     t=   302049.6
Qu      76573 E=     -401.3155092285 steps=  347 RMS= 0.93894E-03 Markov E=    -401.3154985     t=   302050.6
Qu      76574 E=     -394.3356740456 steps=  334 RMS= 0.90364E-03 Markov E=    -401.3155092     t=   302051.5
Qu      76575 E=     -393.3625594284 steps=  631 RMS= 0.91914E-03 Markov E=    -401.3155092     t=   302053.8
Qu      76576 E=     -397.3528175630 steps=  733 RMS= 0.95961E-03 Markov E=    -401.3155092     t=   302056.8
Qu      76577 E=     -395.0600598694 steps=  646 RMS= 0.94117E-03 Markov E=    -401.3155092     t=   302059.3
Qu      76578 E=     -401.3154712530 steps=  388 RMS= 0.99594E-03 Markov E=    -401.3155092     t=   302060.4
Qu      76579 E=     -394.6803878598 steps= 1101 RMS= 0.87152E-03 Markov E=    -401.3154713     t=   302065.0
Qu      76580 E=     -381.6475561250 steps=  824 RMS= 0.87959E-03 Markov E=    -401.3154713     t=   302068.4
Qu      76581 E=     -395.0600094113 steps=  546 RMS= 0.95006E-03 Markov E=    -401.3154713     t=   302070.3
Qu      76582 E=     -401.3155267799 steps=  494 RMS= 0.85518E-03 Markov E=    -401.3154713     t=   302072.0
Qu      76583 E=     -391.7921254838 steps=  572 RMS= 0.92417E-03 Markov E=    -401.3155268     t=   302074.0
Qu      76584 E=     -385.4968973460 steps=  721 RMS= 0.97646E-03 Markov E=    -401.3155268     t=   302076.9
Qu      76585 E=     -385.9314627289 steps=  842 RMS= 0.78121E-03 Markov E=    -401.3155268     t=   302080.4
Qu      76586 E=     -391.9325607701 steps=  846 RMS= 0.88439E-03 Markov E=    -401.3155268     t=   302083.9
Qu      76587 E=     -401.3155150614 steps=  458 RMS= 0.99744E-03 Markov E=    -401.3155268     t=   302085.4
Qu      76588 E=     -395.0600884919 steps=  502 RMS= 0.91229E-03 Markov E=    -401.3155151     t=   302087.1
Qu      76589 E=     -386.2330343893 steps=  558 RMS= 0.91542E-03 Markov E=    -401.3155151     t=   302089.0
Qu      76590 E=     -396.7084621026 steps=  602 RMS= 0.81166E-03 Markov E=    -401.3155151     t=   302091.3
Qu      76591 E=     -399.1205916132 steps=  427 RMS= 0.92487E-03 Markov E=    -401.3155151     t=   302092.6
Qu      76592 E=     -371.4233325260 steps=  671 RMS= 0.88019E-03 Markov E=    -401.3155151     t=   302095.3
Qu      76593 E=     -401.3154704801 steps=  447 RMS= 0.98304E-03 Markov E=    -401.3155151     t=   302096.7
Qu      76594 E=     -391.7968665085 steps=  773 RMS= 0.55394E-03 Markov E=    -401.3154705     t=   302100.0
Qu      76595 E=     -386.3733408139 steps=  500 RMS= 0.98459E-03 Markov E=    -401.3154705     t=   302101.6
Qu      76596 E=     -387.6186820595 steps=  588 RMS= 0.95912E-03 Markov E=    -401.3154705     t=   302103.9
Qu      76597 E=     -394.6803603276 steps=  436 RMS= 0.85222E-03 Markov E=    -401.3154705     t=   302105.3
Qu      76598 E=     -391.7922276704 steps=  786 RMS= 0.99334E-03 Markov E=    -401.3154705     t=   302108.6
Qu      76599 E=     -392.1528129474 steps=  732 RMS= 0.83187E-03 Markov E=    -401.3154705     t=   302111.6
Qu      76600 E=     -401.3154721609 steps=  417 RMS= 0.82629E-03 Markov E=    -401.3154705     t=   302112.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      76601 E=     -401.3154986488 steps=  446 RMS= 0.91044E-03 Markov E=    -401.3154722     t=   302114.4
Qu      76602 E=     -401.3155189477 steps=  530 RMS= 0.96605E-03 Markov E=    -401.3154986     t=   302116.3
Qu      76603 E=     -391.8039790260 steps=  887 RMS= 0.95671E-03 Markov E=    -401.3155189     t=   302120.1
Qu      76604 E=     -395.0601078693 steps=  529 RMS= 0.95178E-03 Markov E=    -401.3155189     t=   302121.9
Qu      76605 E=     -396.5259946547 steps=  512 RMS= 0.97851E-03 Markov E=    -401.3155189     t=   302123.7
Qu      76606 E=     -390.5180532114 steps=  658 RMS= 0.89849E-03 Markov E=    -401.3155189     t=   302126.3
Qu      76607 E=     -401.3155100872 steps=  442 RMS= 0.95749E-03 Markov E=    -401.3155189     t=   302127.7
Qu      76608 E=     -395.0600919958 steps=  712 RMS= 0.80876E-03 Markov E=    -401.3155101     t=   302130.5
Qu      76609 E=     -398.0696923390 steps=  476 RMS= 0.95817E-03 Markov E=    -401.3155101     t=   302132.1
Qu      76610 E=     -399.0184747657 steps=  468 RMS= 0.76034E-03 Markov E=    -401.3155101     t=   302133.6
Qu      76611 E=     -386.0435711780 steps=  874 RMS= 0.95734E-03 Markov E=    -401.3155101     t=   302137.4
Qu      76612 E=     -395.7964052808 steps=  809 RMS= 0.99753E-03 Markov E=    -401.3155101     t=   302140.8
Qu      76613 E=     -395.0942954000 steps=  893 RMS= 0.94242E-03 Markov E=    -401.3155101     t=   302144.8
Qu      76614 E=     -394.1491749389 steps=  482 RMS= 0.96380E-03 Markov E=    -401.3155101     t=   302146.4
Qu      76615 E=     -394.3355780741 steps=  528 RMS= 0.99211E-03 Markov E=    -401.3155101     t=   302148.3
Qu      76616 E=     -395.0600101387 steps=  637 RMS= 0.90722E-03 Markov E=    -401.3155101     t=   302150.7
Qu      76617 E=     -401.3155150269 steps=  407 RMS= 0.88922E-03 Markov E=    -401.3155101     t=   302152.0
Qu      76618 E=     -396.3245936201 steps=  629 RMS= 0.89910E-03 Markov E=    -401.3155150     t=   302154.4
Qu      76619 E=     -401.3155155660 steps=  440 RMS= 0.85804E-03 Markov E=    -401.3155150     t=   302155.8
Qu      76620 E=     -396.3259642119 steps=  630 RMS= 0.78430E-03 Markov E=    -401.3155156     t=   302158.1
Qu      76621 E=     -386.9148349434 steps=  673 RMS= 0.95596E-03 Markov E=    -401.3155156     t=   302160.8
Qu      76622 E=     -401.3155054575 steps=  452 RMS= 0.98293E-03 Markov E=    -401.3155156     t=   302162.2
Qu      76623 E=     -401.3155053310 steps=  404 RMS= 0.77194E-03 Markov E=    -401.3155055     t=   302163.4
Qu      76624 E=     -391.7922835206 steps=  939 RMS= 0.71078E-03 Markov E=    -401.3155053     t=   302167.5
Qu      76625 E=     -393.0347729780 steps=  547 RMS= 0.87642E-03 Markov E=    -401.3155053     t=   302169.4
Qu      76626 E=     -399.0184632399 steps=  622 RMS= 0.98896E-03 Markov E=    -401.3155053     t=   302171.8
Qu      76627 E=     -391.7922572430 steps=  768 RMS= 0.81838E-03 Markov E=    -401.3155053     t=   302174.9
Qu      76628 E=     -399.0184714026 steps=  420 RMS= 0.93986E-03 Markov E=    -401.3155053     t=   302176.3
Qu      76629 E=     -393.0757733754 steps=  477 RMS= 0.89547E-03 Markov E=    -401.3155053     t=   302177.9
Qu      76630 E=     -381.3517680588 steps=  744 RMS= 0.52624E-03 Markov E=    -401.3155053     t=   302180.9
Qu      76631 E=     -395.0601057258 steps=  854 RMS= 0.62852E-03 Markov E=    -401.3155053     t=   302184.7
Qu      76632 E=     -394.6549680779 steps=  601 RMS= 0.70867E-03 Markov E=    -401.3155053     t=   302186.9
Qu      76633 E=     -394.7055295649 steps=  609 RMS= 0.95934E-03 Markov E=    -401.3155053     t=   302189.2
Qu      76634 E=     -395.0601200508 steps=  579 RMS= 0.85345E-03 Markov E=    -401.3155053     t=   302191.5
Qu      76635 E=     -401.3155074701 steps=  353 RMS= 0.63663E-03 Markov E=    -401.3155053     t=   302192.5
Qu      76636 E=     -399.0184681550 steps=  508 RMS= 0.99502E-03 Markov E=    -401.3155075     t=   302194.2
Qu      76637 E=     -401.3155169362 steps=  411 RMS= 0.99778E-03 Markov E=    -401.3155075     t=   302195.5
Qu      76638 E=     -394.6803738413 steps=  502 RMS= 0.93442E-03 Markov E=    -401.3155169     t=   302197.2
Qu      76639 E=     -395.2716673600 steps=  511 RMS= 0.99700E-03 Markov E=    -401.3155169     t=   302199.1
Qu      76640 E=     -391.0495869758 steps=  713 RMS= 0.96609E-03 Markov E=    -401.3155169     t=   302202.0
WARNING - Quench   76641  did not converge
Qu      76641 E=   406327.6602845367 steps=10000 RMS= 0.63339     Markov E=    -401.3155169     t=   302256.9
Qu      76642 E=     -399.0184669126 steps=  696 RMS= 0.96889E-03 Markov E=    -401.3155169     t=   302259.8
Qu      76643 E=     -395.0601104152 steps=  481 RMS= 0.94845E-03 Markov E=    -401.3155169     t=   302261.4
Qu      76644 E=     -376.0503224860 steps= 1047 RMS= 0.97236E-03 Markov E=    -401.3155169     t=   302266.1
Qu      76645 E=     -389.3878080610 steps=  902 RMS= 0.92220E-03 Markov E=    -401.3155169     t=   302269.9
Qu      76646 E=     -395.0601007128 steps=  772 RMS= 0.87607E-03 Markov E=    -401.3155169     t=   302273.2
Qu      76647 E=     -401.3155041687 steps=  365 RMS= 0.81968E-03 Markov E=    -401.3155169     t=   302274.2
Qu      76648 E=     -394.7504927284 steps=  512 RMS= 0.97889E-03 Markov E=    -401.3155042     t=   302275.9
Qu      76649 E=     -394.6372702311 steps=  481 RMS= 0.94872E-03 Markov E=    -401.3155042     t=   302277.5
Qu      76650 E=     -401.3155211847 steps=  457 RMS= 0.77007E-03 Markov E=    -401.3155042     t=   302279.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      76651 E=     -401.3155123581 steps=  492 RMS= 0.96157E-03 Markov E=    -401.3155212     t=   302280.7
Qu      76652 E=     -399.0184543388 steps=  447 RMS= 0.91038E-03 Markov E=    -401.3155124     t=   302282.1
Qu      76653 E=     -389.3565926642 steps=  714 RMS= 0.90180E-03 Markov E=    -401.3155124     t=   302285.0
Qu      76654 E=     -399.2454244177 steps=  537 RMS= 0.93716E-03 Markov E=    -401.3155124     t=   302286.9
Qu      76655 E=     -396.3245209591 steps=  604 RMS= 0.99919E-03 Markov E=    -399.2454244     t=   302289.3
Qu      76656 E=     -399.2454402662 steps=  427 RMS= 0.76321E-03 Markov E=    -399.2454244     t=   302290.6
Qu      76657 E=     2983.4344429132 steps=  637 RMS= 0.99116E-03 Markov E=    -399.2454403     t=   302293.1
Qu      76658 E=     3275.0072593596 steps=  627 RMS= 0.93208E-03 Markov E=    -399.2454403     t=   302295.6
Qu      76659 E=     -383.1396482883 steps=  796 RMS= 0.92464E-03 Markov E=    -399.2454403     t=   302299.0
Qu      76660 E=     -383.3090539600 steps=  767 RMS= 0.68376E-03 Markov E=    -399.2454403     t=   302302.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76661  did not converge
Qu      76661 E=   388591.1061789801 steps= 5761 RMS= 0.68106E-02 Markov E=    -399.2454403     t=   302334.9
Qu      76662 E=     -392.5149115880 steps=  740 RMS= 0.63874E-03 Markov E=    -399.2454403     t=   302337.9
Qu      76663 E=     -394.5298373393 steps=  709 RMS= 0.93161E-03 Markov E=    -399.2454403     t=   302340.7
Qu      76664 E=     -391.3567733077 steps=  572 RMS= 0.75231E-03 Markov E=    -399.2454403     t=   302342.8
Qu      76665 E=     -395.5879593786 steps=  526 RMS= 0.95134E-03 Markov E=    -399.2454403     t=   302344.7
Qu      76666 E=     -397.1170427715 steps=  443 RMS= 0.94920E-03 Markov E=    -399.2454403     t=   302346.1
Qu      76667 E=     -394.6372483798 steps=  432 RMS= 0.97271E-03 Markov E=    -399.2454403     t=   302347.5
Qu      76668 E=     -392.4212347965 steps=  476 RMS= 0.97496E-03 Markov E=    -399.2454403     t=   302349.0
Qu      76669 E=     -394.0036217957 steps=  512 RMS= 0.91389E-03 Markov E=    -399.2454403     t=   302350.8
Qu      76670 E=     -396.3516452621 steps=  581 RMS= 0.86160E-03 Markov E=    -399.2454403     t=   302353.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76671  did not converge
Qu      76671 E=   606132.6601023222 steps=  966 RMS=  5.5170     Markov E=    -399.2454403     t=   302357.5
Qu      76672 E=     -394.2045459322 steps=  447 RMS= 0.98994E-03 Markov E=    -399.2454403     t=   302359.0
Qu      76673 E=     -392.5149063138 steps=  700 RMS= 0.88141E-03 Markov E=    -399.2454403     t=   302361.8
Qu      76674 E=     -396.3504285614 steps=  457 RMS= 0.57141E-03 Markov E=    -399.2454403     t=   302363.2
Qu      76675 E=     -377.9642970167 steps=  602 RMS= 0.92475E-03 Markov E=    -399.2454403     t=   302365.5
Qu      76676 E=     -392.5750642365 steps=  769 RMS= 0.82262E-03 Markov E=    -399.2454403     t=   302368.6
Qu      76677 E=     -399.2454400036 steps=  601 RMS= 0.84086E-03 Markov E=    -399.2454403     t=   302370.9
Qu      76678 E=     -390.6020858498 steps=  554 RMS= 0.97191E-03 Markov E=    -399.2454400     t=   302372.9
Qu      76679 E=     -396.4198574364 steps=  403 RMS= 0.97017E-03 Markov E=    -399.2454400     t=   302374.1
Qu      76680 E=     -396.3496700726 steps=  627 RMS= 0.96420E-03 Markov E=    -399.2454400     t=   302376.5
Qu      76681 E=     -396.3496727600 steps=  525 RMS= 0.93702E-03 Markov E=    -399.2454400     t=   302378.4
Qu      76682 E=     -399.2454108928 steps=  439 RMS= 0.91490E-03 Markov E=    -399.2454400     t=   302379.8
Qu      76683 E=     -384.1973706967 steps=  868 RMS= 0.79326E-03 Markov E=    -399.2454109     t=   302383.6
Qu      76684 E=     -399.0184654905 steps=  766 RMS= 0.86392E-03 Markov E=    -399.2454109     t=   302386.9
Qu      76685 E=     -399.0184685584 steps=  625 RMS= 0.94278E-03 Markov E=    -399.0184655     t=   302389.3
Qu      76686 E=     -396.7792737632 steps=  487 RMS= 0.79994E-03 Markov E=    -399.0184686     t=   302391.0
Qu      76687 E=     -397.3673112342 steps=  507 RMS= 0.79894E-03 Markov E=    -399.0184686     t=   302392.8
Qu      76688 E=     -392.7896318844 steps=  776 RMS= 0.81620E-03 Markov E=    -399.0184686     t=   302396.0
Qu      76689 E=     -396.7175222003 steps=  810 RMS= 0.81084E-03 Markov E=    -399.0184686     t=   302399.5
Qu      76690 E=     -396.7084797255 steps=  585 RMS= 0.60264E-03 Markov E=    -399.0184686     t=   302401.7
Qu      76691 E=     -382.2529155134 steps=  682 RMS= 0.94744E-03 Markov E=    -399.0184686     t=   302404.3
Qu      76692 E=     -401.3155188190 steps=  440 RMS= 0.79652E-03 Markov E=    -399.0184686     t=   302405.7
Qu      76693 E=     -381.1925075194 steps=  821 RMS= 0.74433E-03 Markov E=    -401.3155188     t=   302409.0
Qu      76694 E=     -389.9486562343 steps=  762 RMS= 0.81462E-03 Markov E=    -401.3155188     t=   302412.1
Qu      76695 E=     -387.3983216686 steps=  777 RMS= 0.79134E-03 Markov E=    -401.3155188     t=   302415.3
Qu      76696 E=     -395.0600802416 steps=  486 RMS= 0.98245E-03 Markov E=    -401.3155188     t=   302416.9
Qu      76697 E=     -395.0341114542 steps=  854 RMS= 0.85600E-03 Markov E=    -401.3155188     t=   302420.5
Qu      76698 E=     -394.7495941777 steps=  580 RMS= 0.86387E-03 Markov E=    -401.3155188     t=   302422.5
Qu      76699 E=     -391.4228670358 steps=  897 RMS= 0.87598E-03 Markov E=    -401.3155188     t=   302426.1
Qu      76700 E=     -385.9754468587 steps=  435 RMS= 0.75031E-03 Markov E=    -401.3155188     t=   302427.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      76701 E=     -391.8410323059 steps=  867 RMS= 0.56001E-03 Markov E=    -401.3155188     t=   302431.0
Qu      76702 E=     -401.3155174270 steps=  640 RMS= 0.81308E-03 Markov E=    -401.3155188     t=   302433.4
Qu      76703 E=     -394.7496848741 steps=  553 RMS= 0.98514E-03 Markov E=    -401.3155174     t=   302435.3
Qu      76704 E=     -395.0600889878 steps=  851 RMS= 0.78669E-03 Markov E=    -401.3155174     t=   302438.8
Qu      76705 E=     -381.1503038782 steps=  558 RMS= 0.88111E-03 Markov E=    -401.3155174     t=   302440.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76706  did not converge
Qu      76706 E=     -391.7896054374 steps=  993 RMS= 0.19279E-01 Markov E=    -401.3155174     t=   302445.3
Qu      76707 E=     -399.3063381360 steps=  450 RMS= 0.66418E-03 Markov E=    -401.3155174     t=   302446.7
Qu      76708 E=     -399.0184746040 steps=  475 RMS= 0.87976E-03 Markov E=    -401.3155174     t=   302448.2
Qu      76709 E=     -391.7923124380 steps=  731 RMS= 0.84921E-03 Markov E=    -401.3155174     t=   302451.1
Qu      76710 E=     -387.9264101001 steps=  470 RMS= 0.96935E-03 Markov E=    -401.3155174     t=   302452.6
Qu      76711 E=     -401.3155014788 steps=  367 RMS= 0.89329E-03 Markov E=    -401.3155174     t=   302453.6
Qu      76712 E=     -401.3155243718 steps=  488 RMS= 0.88147E-03 Markov E=    -401.3155015     t=   302455.2
Qu      76713 E=     -383.0149250117 steps=  612 RMS= 0.96721E-03 Markov E=    -401.3155244     t=   302457.5
Qu      76714 E=     -389.7605878599 steps=  676 RMS= 0.99217E-03 Markov E=    -401.3155244     t=   302460.0
Qu      76715 E=     -395.0600961579 steps=  617 RMS= 0.93086E-03 Markov E=    -401.3155244     t=   302462.3
Qu      76716 E=     -387.2172178156 steps=  685 RMS= 0.81985E-03 Markov E=    -401.3155244     t=   302465.0
Qu      76717 E=     -401.3155243378 steps=  446 RMS= 0.97809E-03 Markov E=    -401.3155244     t=   302466.4
Qu      76718 E=     -401.3592415289 steps=  351 RMS= 0.92614E-03 Markov E=    -401.3155243     t=   302467.4
Qu      76719 E=     -394.6102092655 steps=  429 RMS= 0.96848E-03 Markov E=    -401.3592415     t=   302468.7
Qu      76720 E=     -395.0601205991 steps=  730 RMS= 0.47510E-03 Markov E=    -401.3592415     t=   302471.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76721  did not converge
Qu      76721 E=   557682.1088670567 steps= 7315 RMS= 0.65434E-02 Markov E=    -401.3592415     t=   302512.1
Qu      76722 E=     -391.8722637620 steps=  791 RMS= 0.75746E-03 Markov E=    -401.3592415     t=   302515.3
Qu      76723 E=     -401.3591710513 steps=  386 RMS= 0.82459E-03 Markov E=    -401.3592415     t=   302516.4
Qu      76724 E=     -395.0600970581 steps=  728 RMS= 0.88873E-03 Markov E=    -401.3591711     t=   302519.3
Qu      76725 E=   148473.3354797959 steps= 4775 RMS= 0.76987E-03 Markov E=    -401.3591711     t=   302545.2
Qu      76726 E=     -398.8177690685 steps=  471 RMS= 0.97824E-03 Markov E=    -401.3591711     t=   302546.7
Qu      76727 E=     -381.2922794160 steps=  810 RMS= 0.79688E-03 Markov E=    -401.3591711     t=   302550.0
Qu      76728 E=     -398.8178091378 steps=  475 RMS= 0.88050E-03 Markov E=    -401.3591711     t=   302551.6
Qu      76729 E=     -391.7798846975 steps=  882 RMS= 0.45553E-03 Markov E=    -401.3591711     t=   302555.2
Qu      76730 E=     -378.6902094350 steps=  703 RMS= 0.80448E-03 Markov E=    -401.3591711     t=   302557.8
Qu      76731 E=     -393.0933605730 steps=  359 RMS= 0.97812E-03 Markov E=    -401.3591711     t=   302558.8
Qu      76732 E=     -392.1229432423 steps=  743 RMS= 0.67593E-03 Markov E=    -401.3591711     t=   302561.7
Qu      76733 E=     -401.3155153679 steps=  480 RMS= 0.95940E-03 Markov E=    -401.3591711     t=   302563.3
Qu      76734 E=     -384.3053606130 steps=  964 RMS= 0.89481E-03 Markov E=    -401.3155154     t=   302567.3
Qu      76735 E=     -385.4751849202 steps=  449 RMS= 0.99069E-03 Markov E=    -401.3155154     t=   302568.7
Qu      76736 E=     -391.7922781454 steps=  807 RMS= 0.95895E-03 Markov E=    -401.3155154     t=   302572.0
Qu      76737 E=     -395.0601142108 steps=  471 RMS= 0.92768E-03 Markov E=    -401.3155154     t=   302573.5
Qu      76738 E=     -391.6169050128 steps=  785 RMS= 0.62469E-03 Markov E=    -401.3155154     t=   302576.6
Qu      76739 E=     -398.0381189286 steps=  551 RMS= 0.95674E-03 Markov E=    -401.3155154     t=   302578.6
Qu      76740 E=     -385.2138151590 steps=  803 RMS= 0.67352E-03 Markov E=    -401.3155154     t=   302581.9
Qu      76741 E=     -393.7912776922 steps=  462 RMS= 0.95279E-03 Markov E=    -401.3155154     t=   302583.3
Qu      76742 E=     -383.6577454972 steps=  782 RMS= 0.98259E-03 Markov E=    -401.3155154     t=   302586.5
Qu      76743 E=     -394.3356486788 steps=  339 RMS= 0.81795E-03 Markov E=    -401.3155154     t=   302587.5
Qu      76744 E=     -396.3109459648 steps=  456 RMS= 0.87482E-03 Markov E=    -401.3155154     t=   302588.9
Qu      76745 E=     -391.7922858740 steps=  621 RMS= 0.94411E-03 Markov E=    -401.3155154     t=   302591.2
Qu      76746 E=     -391.8325934174 steps=  647 RMS= 0.98290E-03 Markov E=    -401.3155154     t=   302593.6
Qu      76747 E=     -399.0184664586 steps=  458 RMS= 0.97886E-03 Markov E=    -401.3155154     t=   302595.1
Qu      76748 E=     -393.3626403348 steps=  762 RMS= 0.74188E-03 Markov E=    -399.0184665     t=   302598.1
Qu      76749 E=     -386.4085874106 steps=  609 RMS= 0.95312E-03 Markov E=    -399.0184665     t=   302600.3
Qu      76750 E=     -399.1206822266 steps=  415 RMS= 0.93974E-03 Markov E=    -399.0184665     t=   302601.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      76751 E=     -393.0806759702 steps=  841 RMS= 0.99849E-03 Markov E=    -399.1206822     t=   302604.9
Qu      76752 E=     -386.5977160944 steps=  526 RMS= 0.92960E-03 Markov E=    -399.1206822     t=   302606.7
Qu      76753 E=     -379.7712873911 steps=  613 RMS= 0.98797E-03 Markov E=    -399.1206822     t=   302609.0
Qu      76754 E=     -396.6002417231 steps=  952 RMS= 0.87821E-03 Markov E=    -399.1206822     t=   302613.0
Qu      76755 E=     -385.8417835832 steps=  677 RMS= 0.81549E-03 Markov E=    -399.1206822     t=   302615.6
Qu      76756 E=     -399.1207110265 steps=  706 RMS= 0.80325E-03 Markov E=    -399.1206822     t=   302618.3
Qu      76757 E=     -399.2019118469 steps=  434 RMS= 0.96733E-03 Markov E=    -399.1207110     t=   302619.7
Qu      76758 E=     -391.4007074883 steps=  469 RMS= 0.79498E-03 Markov E=    -399.2019118     t=   302621.2
Qu      76759 E=     -382.7843859648 steps=  721 RMS= 0.99642E-03 Markov E=    -399.2019118     t=   302624.0
Qu      76760 E=     -393.3626230828 steps=  790 RMS= 0.68748E-03 Markov E=    -399.2019118     t=   302627.2
Qu      76761 E=     -389.6334943495 steps=  594 RMS= 0.99369E-03 Markov E=    -399.2019118     t=   302629.4
Qu      76762 E=     -396.3246286810 steps=  800 RMS= 0.81286E-03 Markov E=    -399.2019118     t=   302632.7
Qu      76763 E=     -399.2019112433 steps=  342 RMS= 0.90720E-03 Markov E=    -399.2019118     t=   302633.6
Qu      76764 E=     -394.6372724063 steps=  896 RMS= 0.52816E-03 Markov E=    -399.2019112     t=   302637.4
Qu      76765 E=     -394.0614875443 steps=  643 RMS= 0.97435E-03 Markov E=    -399.2019112     t=   302639.8
Qu      76766 E=     -394.0615435657 steps=  516 RMS= 0.80519E-03 Markov E=    -394.0614875     t=   302641.6
Qu      76767 E=     -394.0615372844 steps=  453 RMS= 0.66538E-03 Markov E=    -394.0615436     t=   302643.0
Qu      76768 E=     -394.0613377951 steps=  633 RMS= 0.69938E-03 Markov E=    -394.0615373     t=   302645.4
Qu      76769 E=     -394.0614612413 steps=  567 RMS= 0.97006E-03 Markov E=    -394.0613378     t=   302647.4
Qu      76770 E=     -393.0766380018 steps=  533 RMS= 0.91793E-03 Markov E=    -394.0614612     t=   302649.2
Qu      76771 E=     -394.1370249699 steps=  588 RMS= 0.98281E-03 Markov E=    -394.0614612     t=   302651.3
Qu      76772 E=     -394.0614581009 steps=  461 RMS= 0.97773E-03 Markov E=    -394.1370250     t=   302652.7
Qu      76773 E=     -397.4248686717 steps=  383 RMS= 0.88942E-03 Markov E=    -394.0614581     t=   302653.9
Qu      76774 E=     -393.5590495649 steps=  401 RMS= 0.96632E-03 Markov E=    -397.4248687     t=   302655.1
Qu      76775 E=     -394.0615011782 steps=  663 RMS= 0.82712E-03 Markov E=    -397.4248687     t=   302657.6
Qu      76776 E=     -393.3623088010 steps=  767 RMS= 0.99704E-03 Markov E=    -397.4248687     t=   302660.6
Qu      76777 E=     -394.1471945632 steps=  829 RMS= 0.70827E-03 Markov E=    -397.4248687     t=   302664.0
Qu      76778 E=     -396.9704886055 steps=  487 RMS= 0.80682E-03 Markov E=    -397.4248687     t=   302665.6
Qu      76779 E=     -394.0615019566 steps=  413 RMS= 0.91576E-03 Markov E=    -397.4248687     t=   302666.8
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   76780  did not converge
Qu      76780 E=   606024.5265738063 steps= 9562 RMS= 0.26748E-01 Markov E=    -397.4248687     t=   302720.4
Qu      76781 E=     -394.0615563076 steps=  517 RMS= 0.70599E-03 Markov E=    -397.4248687     t=   302722.2
Qu      76782 E=     -397.4249017285 steps=  492 RMS= 0.83064E-03 Markov E=    -394.0615563     t=   302723.8
Qu      76783 E=     2975.5874379818 steps=  740 RMS= 0.96557E-03 Markov E=    -397.4249017     t=   302726.9
Qu      76784 E=     -373.6966036267 steps=  808 RMS= 0.74631E-03 Markov E=    -397.4249017     t=   302730.3
Qu      76785 E=     -389.4222514149 steps=  489 RMS= 0.92933E-03 Markov E=    -397.4249017     t=   302732.0
Qu      76786 E=     -394.0615441937 steps=  530 RMS= 0.98637E-03 Markov E=    -397.4249017     t=   302733.8
Qu      76787 E=     -397.4248667971 steps=  410 RMS= 0.90452E-03 Markov E=    -397.4249017     t=   302735.0
Qu      76788 E=     -394.9748650443 steps=  494 RMS= 0.94653E-03 Markov E=    -397.4248668     t=   302736.7
Qu      76789 E=     -397.4248522694 steps=  282 RMS= 0.92805E-03 Markov E=    -397.4248668     t=   302737.4
Qu      76790 E=     -387.5186931397 steps=  610 RMS= 0.99466E-03 Markov E=    -397.4248523     t=   302739.7
Qu      76791 E=     -394.0615751826 steps=  646 RMS= 0.58358E-03 Markov E=    -397.4248523     t=   302742.1
Qu      76792 E=     -393.3625685321 steps=  439 RMS= 0.82981E-03 Markov E=    -397.4248523     t=   302743.4
Qu      76793 E=     -396.9704654122 steps=  409 RMS= 0.97852E-03 Markov E=    -397.4248523     t=   302744.7
Qu      76794 E=     -394.6243750227 steps=  717 RMS= 0.71345E-03 Markov E=    -396.9704654     t=   302747.5
Qu      76795 E=     -396.9704215196 steps=  493 RMS= 0.99710E-03 Markov E=    -396.9704654     t=   302749.2
Qu      76796 E=     -396.9704831611 steps=  402 RMS= 0.73927E-03 Markov E=    -396.9704215     t=   302750.4
Qu      76797 E=     -396.9704446866 steps=  479 RMS= 0.85162E-03 Markov E=    -396.9704832     t=   302752.0
Qu      76798 E=     -394.0613845445 steps=  658 RMS= 0.88580E-03 Markov E=    -396.9704447     t=   302754.5
Qu      76799 E=     -396.9704607737 steps=  425 RMS= 0.88390E-03 Markov E=    -396.9704447     t=   302755.8
Qu      76800 E=     -383.5950856936 steps=  736 RMS= 0.87809E-03 Markov E=    -396.9704608     t=   302758.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      76801 E=     -393.3626255576 steps=  479 RMS= 0.97828E-03 Markov E=    -396.9704608     t=   302760.5
Qu      76802 E=     -390.2787099908 steps=  632 RMS= 0.95200E-03 Markov E=    -396.9704608     t=   302763.0
Qu      76803 E=     -392.8464085256 steps=  604 RMS= 0.99200E-03 Markov E=    -396.9704608     t=   302765.3
Qu      76804 E=     -394.0615080978 steps=  681 RMS= 0.85590E-03 Markov E=    -396.9704608     t=   302768.0
Qu      76805 E=     -394.0614524831 steps=  501 RMS= 0.88785E-03 Markov E=    -394.0615081     t=   302769.7
Qu      76806 E=     -394.0615470243 steps=  560 RMS= 0.79960E-03 Markov E=    -394.0614525     t=   302771.7
Qu      76807 E=     -394.0615514496 steps=  514 RMS= 0.98385E-03 Markov E=    -394.0615470     t=   302773.5
Qu      76808 E=     -396.9704720115 steps=  594 RMS= 0.98684E-03 Markov E=    -394.0615514     t=   302775.8
Qu      76809 E=     -394.0615666099 steps=  521 RMS= 0.84923E-03 Markov E=    -396.9704720     t=   302777.6
Qu      76810 E=     -393.0261443195 steps=  902 RMS= 0.98800E-03 Markov E=    -394.0615666     t=   302781.6
Qu      76811 E=     -394.0615121371 steps=  499 RMS= 0.67724E-03 Markov E=    -394.0615666     t=   302783.3
Qu      76812 E=     -394.1021587825 steps=  771 RMS= 0.96036E-03 Markov E=    -394.0615121     t=   302786.5
Qu      76813 E=     -397.4248801719 steps=  424 RMS= 0.69940E-03 Markov E=    -394.1021588     t=   302787.8
Qu      76814 E=     -394.0739089302 steps=  732 RMS= 0.84564E-03 Markov E=    -397.4248802     t=   302790.8
Qu      76815 E=     -399.1205775701 steps=  689 RMS= 0.95124E-03 Markov E=    -397.4248802     t=   302793.6
Qu      76816 E=     -394.0615330204 steps=  775 RMS= 0.96245E-03 Markov E=    -399.1205776     t=   302796.8
Qu      76817 E=     -399.1205758521 steps=  449 RMS= 0.78589E-03 Markov E=    -399.1205776     t=   302798.3
Qu      76818 E=     -392.4801506303 steps=  638 RMS= 0.94843E-03 Markov E=    -399.1205759     t=   302800.8
Qu      76819 E=     -388.6208047947 steps=  412 RMS= 0.92603E-03 Markov E=    -399.1205759     t=   302802.1
Qu      76820 E=     -397.3932076457 steps=  363 RMS= 0.99732E-03 Markov E=    -399.1205759     t=   302803.2
Qu      76821 E=     -379.9007812516 steps=  598 RMS= 0.96163E-03 Markov E=    -397.3932076     t=   302805.4
Qu      76822 E=   147507.4152427355 steps= 3491 RMS= 0.67573E-03 Markov E=    -397.3932076     t=   302824.6
Qu      76823 E=     -397.0385881915 steps=  798 RMS= 0.64083E-03 Markov E=    -397.3932076     t=   302827.9
Qu      76824 E=     -382.0852106691 steps=  761 RMS= 0.99180E-03 Markov E=    -397.0385882     t=   302831.0
Qu      76825 E=     -390.1522870121 steps=  524 RMS= 0.73825E-03 Markov E=    -397.0385882     t=   302832.8
Qu      76826 E=     -394.6243741556 steps=  544 RMS= 0.98841E-03 Markov E=    -397.0385882     t=   302834.8
Qu      76827 E=     -396.9703949534 steps=  410 RMS= 0.97986E-03 Markov E=    -397.0385882     t=   302836.0
Qu      76828 E=     -396.9705022795 steps=  539 RMS= 0.89040E-03 Markov E=    -396.9703950     t=   302837.9
Qu      76829 E=     -394.0615299039 steps=  534 RMS= 0.72039E-03 Markov E=    -396.9705023     t=   302839.8
Qu      76830 E=     -394.0615261690 steps=  463 RMS= 0.83594E-03 Markov E=    -396.9705023     t=   302841.3
Qu      76831 E=     -396.9704625863 steps=  542 RMS= 0.93480E-03 Markov E=    -396.9705023     t=   302843.3
Qu      76832 E=     -396.9704189609 steps=  357 RMS= 0.99161E-03 Markov E=    -396.9704626     t=   302844.3
Qu      76833 E=     -394.6243695256 steps=  619 RMS= 0.91296E-03 Markov E=    -396.9704190     t=   302846.7
Qu      76834 E=     -396.9777006028 steps=  571 RMS= 0.94632E-03 Markov E=    -396.9704190     t=   302848.8
Qu      76835 E=     -396.9704436557 steps=  412 RMS= 0.98977E-03 Markov E=    -396.9777006     t=   302850.1
Qu      76836 E=     -393.3626058167 steps=  628 RMS= 0.83667E-03 Markov E=    -396.9704437     t=   302852.5
Qu      76837 E=     -396.9704115115 steps=  441 RMS= 0.95529E-03 Markov E=    -396.9704437     t=   302853.9
Qu      76838 E=     -394.0615249396 steps=  558 RMS= 0.59402E-03 Markov E=    -396.9704115     t=   302855.9
Qu      76839 E=     -396.9704176542 steps=  481 RMS= 0.94948E-03 Markov E=    -396.9704115     t=   302857.5
Qu      76840 E=     -393.3625800147 steps=  626 RMS= 0.99753E-03 Markov E=    -396.9704177     t=   302859.9
Qu      76841 E=     -393.3626303823 steps=  520 RMS= 0.62731E-03 Markov E=    -393.3625800     t=   302861.7
Qu      76842 E=     -392.4420646708 steps=  502 RMS= 0.93368E-03 Markov E=    -393.3626304     t=   302863.4
Qu      76843 E=     -393.3626052872 steps=  598 RMS= 0.91194E-03 Markov E=    -393.3626304     t=   302865.7
Qu      76844 E=     -393.3625897667 steps=  725 RMS= 0.99056E-03 Markov E=    -393.3626053     t=   302868.6
Qu      76845 E=     -393.3625948444 steps=  493 RMS= 0.95882E-03 Markov E=    -393.3625898     t=   302870.2
Qu      76846 E=     -393.3626440738 steps=  642 RMS= 0.68529E-03 Markov E=    -393.3625948     t=   302872.8
Qu      76847 E=     -393.3626606733 steps=  819 RMS= 0.71490E-03 Markov E=    -393.3626441     t=   302876.2
Qu      76848 E=     2976.1294215596 steps=  720 RMS= 0.86824E-03 Markov E=    -393.3626607     t=   302879.2
Qu      76849 E=     -393.3794769763 steps=  510 RMS= 0.95157E-03 Markov E=    -393.3626607     t=   302881.0
Qu      76850 E=     -393.3626178681 steps=  561 RMS= 0.72285E-03 Markov E=    -393.3794770     t=   302883.0
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      76851 E=     -393.3626062345 steps=  509 RMS= 0.86925E-03 Markov E=    -393.3626179     t=   302884.8
Qu      76852 E=     -393.3626401306 steps=  517 RMS= 0.91103E-03 Markov E=    -393.3626062     t=   302886.6
Qu      76853 E=     -392.4419725598 steps=  638 RMS= 0.97962E-03 Markov E=    -393.3626401     t=   302889.1
Qu      76854 E=     -393.3626004770 steps=  660 RMS= 0.77601E-03 Markov E=    -392.4419726     t=   302891.6
Qu      76855 E=     -393.3624888362 steps=  511 RMS= 0.96714E-03 Markov E=    -393.3626005     t=   302893.4
Qu      76856 E=     -393.3623869372 steps=  502 RMS= 0.98365E-03 Markov E=    -393.3624888     t=   302895.0
Qu      76857 E=     -393.3624330191 steps=  416 RMS= 0.93212E-03 Markov E=    -393.3623869     t=   302896.3
Qu      76858 E=     -389.9234596176 steps=  638 RMS= 0.78081E-03 Markov E=    -393.3624330     t=   302898.7
Qu      76859 E=     -393.3625808828 steps=  505 RMS= 0.81918E-03 Markov E=    -393.3624330     t=   302900.3
Qu      76860 E=     -393.3626205576 steps=  386 RMS= 0.84703E-03 Markov E=    -393.3625809     t=   302901.4
Qu      76861 E=     -393.3626232037 steps=  667 RMS= 0.97417E-03 Markov E=    -393.3626206     t=   302904.0
Qu      76862 E=     -393.3626301815 steps=  596 RMS= 0.60316E-03 Markov E=    -393.3626232     t=   302906.2
Qu      76863 E=     -393.3624690840 steps=  552 RMS= 0.88378E-03 Markov E=    -393.3626302     t=   302908.2
Qu      76864 E=     -393.2000361252 steps=  669 RMS= 0.93856E-03 Markov E=    -393.3624691     t=   302910.7
Qu      76865 E=     -393.3625865445 steps=  398 RMS= 0.97773E-03 Markov E=    -393.2000361     t=   302911.9
Qu      76866 E=     3274.7370924902 steps=  634 RMS= 0.94852E-03 Markov E=    -393.3625865     t=   302914.3
Qu      76867 E=     -393.3625391701 steps=  475 RMS= 0.95968E-03 Markov E=    -393.3625865     t=   302915.9
Qu      76868 E=     -393.3626205221 steps=  395 RMS= 0.82406E-03 Markov E=    -393.3625392     t=   302917.1
WARNING - Quench   76869  did not converge
Qu      76869 E=   947814.8427209691 steps=10000 RMS=  1.0896     Markov E=    -393.3626205     t=   302971.8
Qu      76870 E=     -393.3626102029 steps=  595 RMS= 0.90318E-03 Markov E=    -393.3626205     t=   302974.0
Qu      76871 E=     2977.8880366549 steps=  640 RMS= 0.80491E-03 Markov E=    -393.3626102     t=   302976.5
Qu      76872 E=     -393.3625859321 steps=  638 RMS= 0.96703E-03 Markov E=    -393.3626102     t=   302978.9
Qu      76873 E=     -393.3626150607 steps=  379 RMS= 0.87502E-03 Markov E=    -393.3625859     t=   302980.0
Qu      76874 E=     -396.7084726960 steps=  530 RMS= 0.81827E-03 Markov E=    -393.3626151     t=   302981.9
Qu      76875 E=     -393.3625655108 steps=  549 RMS= 0.83357E-03 Markov E=    -396.7084727     t=   302983.8
Qu      76876 E=     -396.7084617255 steps=  525 RMS= 0.99924E-03 Markov E=    -396.7084727     t=   302985.7
Qu      76877 E=     -399.1206623255 steps=  460 RMS= 0.79284E-03 Markov E=    -396.7084617     t=   302987.2
Qu      76878 E=     -384.7650387766 steps=  580 RMS= 0.99506E-03 Markov E=    -399.1206623     t=   302989.4
Qu      76879 E=     -398.9132216539 steps=  361 RMS= 0.81760E-03 Markov E=    -399.1206623     t=   302990.4
Qu      76880 E=     -392.0272056123 steps=  628 RMS= 0.94684E-03 Markov E=    -399.1206623     t=   302992.8
Qu      76881 E=     -401.3155232601 steps=  516 RMS= 0.91502E-03 Markov E=    -399.1206623     t=   302994.7
Qu      76882 E=     -401.3154940880 steps=  377 RMS= 0.99481E-03 Markov E=    -401.3155233     t=   302995.8
Qu      76883 E=     -391.7922615474 steps=  833 RMS= 0.81933E-03 Markov E=    -401.3154941     t=   302999.3
Qu      76884 E=     -377.1224466773 steps= 1368 RMS= 0.99726E-03 Markov E=    -401.3154941     t=   303005.9
Qu      76885 E=     -389.5496473130 steps=  915 RMS= 0.96641E-03 Markov E=    -401.3154941     t=   303009.8
Qu      76886 E=     -401.3155165950 steps=  576 RMS= 0.77722E-03 Markov E=    -401.3154941     t=   303011.9
Qu      76887 E=     -383.7742490914 steps=  450 RMS= 0.77072E-03 Markov E=    -401.3155166     t=   303013.4
Qu      76888 E=     -391.7923149477 steps=  811 RMS= 0.70713E-03 Markov E=    -401.3155166     t=   303016.8
Qu      76889 E=     -370.3010608998 steps=  662 RMS= 0.97610E-03 Markov E=    -401.3155166     t=   303019.4
Qu      76890 E=     -401.3155110721 steps=  401 RMS= 0.90746E-03 Markov E=    -401.3155166     t=   303020.6
Qu      76891 E=     -394.3356783400 steps=  528 RMS= 0.91995E-03 Markov E=    -401.3155111     t=   303022.5
Qu      76892 E=     -387.1047904714 steps=  756 RMS= 0.86172E-03 Markov E=    -401.3155111     t=   303025.6
Qu      76893 E=     -401.3155136942 steps=  418 RMS= 0.87772E-03 Markov E=    -401.3155111     t=   303027.0
Qu      76894 E=     -394.3356754689 steps=  432 RMS= 0.97950E-03 Markov E=    -401.3155137     t=   303028.3
Qu      76895 E=     -399.0184648378 steps=  353 RMS= 0.90952E-03 Markov E=    -401.3155137     t=   303029.3
Qu      76896 E=     -395.0942750335 steps=  773 RMS= 0.97288E-03 Markov E=    -401.3155137     t=   303032.8
Qu      76897 E=     -390.7846373964 steps=  719 RMS= 0.73867E-03 Markov E=    -401.3155137     t=   303035.8
Qu      76898 E=     -392.1860480525 steps=  903 RMS= 0.98182E-03 Markov E=    -401.3155137     t=   303039.8
Qu      76899 E=     -376.4785236717 steps=  618 RMS= 0.98409E-03 Markov E=    -401.3155137     t=   303042.1
Qu      76900 E=     -398.0301535104 steps=  694 RMS= 0.80267E-03 Markov E=    -401.3155137     t=   303044.9
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      76901 E=     -391.7978034753 steps=  761 RMS= 0.74848E-03 Markov E=    -401.3155137     t=   303048.1
Qu      76902 E=     -401.3155009404 steps=  398 RMS= 0.71788E-03 Markov E=    -401.3155137     t=   303049.4
Qu      76903 E=     -391.8276846517 steps=  908 RMS= 0.96487E-03 Markov E=    -401.3155009     t=   303053.2
Qu      76904 E=     -401.3154666832 steps=  441 RMS= 0.83258E-03 Markov E=    -401.3155009     t=   303054.6
Qu      76905 E=     -377.1117891741 steps=  551 RMS= 0.96712E-03 Markov E=    -401.3154667     t=   303056.5
Qu      76906 E=     -394.6372553282 steps=  649 RMS= 0.92288E-03 Markov E=    -401.3154667     t=   303059.1
Qu      76907 E=     -392.5829377412 steps=  681 RMS= 0.77791E-03 Markov E=    -401.3154667     t=   303061.9
Qu      76908 E=     -395.7439364172 steps=  998 RMS= 0.59478E-03 Markov E=    -401.3154667     t=   303066.3
Qu      76909 E=     -389.1833246249 steps=  568 RMS= 0.98535E-03 Markov E=    -401.3154667     t=   303068.4
Qu      76910 E=     -401.3232298709 steps=  588 RMS= 0.77686E-03 Markov E=    -401.3154667     t=   303070.6
Qu      76911 E=     -388.1302593448 steps=  560 RMS= 0.95289E-03 Markov E=    -401.3232299     t=   303072.6
Qu      76912 E=     -394.9203619426 steps=  672 RMS= 0.76380E-03 Markov E=    -401.3232299     t=   303075.3
Qu      76913 E=     -393.0705271239 steps=  416 RMS= 0.82062E-03 Markov E=    -401.3232299     t=   303076.5
Qu      76914 E=     -393.0757568125 steps=  492 RMS= 0.98752E-03 Markov E=    -401.3232299     t=   303078.3
Qu      76915 E=     -399.0184561143 steps=  665 RMS= 0.79151E-03 Markov E=    -401.3232299     t=   303081.0
Qu      76916 E=     -391.8006059390 steps=  849 RMS= 0.62277E-03 Markov E=    -401.3232299     t=   303084.5
Qu      76917 E=     -401.3155131765 steps=  388 RMS= 0.80052E-03 Markov E=    -401.3232299     t=   303085.7
Qu      76918 E=     -391.7921720103 steps=  683 RMS= 0.95799E-03 Markov E=    -401.3155132     t=   303088.4
Qu      76919 E=     -401.3155037939 steps=  363 RMS= 0.89443E-03 Markov E=    -401.3155132     t=   303089.5
Qu      76920 E=     -401.3155078657 steps=  405 RMS= 0.94888E-03 Markov E=    -401.3155038     t=   303090.7
Qu      76921 E=     -393.3657245107 steps=  826 RMS= 0.79724E-03 Markov E=    -401.3155079     t=   303094.3
Qu      76922 E=     -392.7402158952 steps=  791 RMS= 0.92370E-03 Markov E=    -401.3155079     t=   303097.5
Qu      76923 E=     -401.3155147967 steps=  472 RMS= 0.86672E-03 Markov E=    -401.3155079     t=   303099.1
Qu      76924 E=     -401.3155163865 steps=  417 RMS= 0.85627E-03 Markov E=    -401.3155148     t=   303100.4
Qu      76925 E=     -391.8733634702 steps=  844 RMS= 0.82932E-03 Markov E=    -401.3155164     t=   303104.0
WARNING - Quench   76926  did not converge
Qu      76926 E=   406324.6727610356 steps=10000 RMS= 0.72531     Markov E=    -401.3155164     t=   303159.8
Qu      76927 E=     -401.3155230068 steps=  421 RMS= 0.64530E-03 Markov E=    -401.3155164     t=   303161.1
Qu      76928 E=     -389.8721579614 steps=  825 RMS= 0.98835E-03 Markov E=    -401.3155230     t=   303164.6
Qu      76929 E=     -394.6853925756 steps=  681 RMS= 0.80161E-03 Markov E=    -401.3155230     t=   303167.3
Qu      76930 E=     -396.7235059258 steps=  643 RMS= 0.86981E-03 Markov E=    -401.3155230     t=   303169.8
Qu      76931 E=     -380.7903837014 steps=  574 RMS= 0.84536E-03 Markov E=    -401.3155230     t=   303171.9
Qu      76932 E=     -393.0757851790 steps=  665 RMS= 0.80724E-03 Markov E=    -401.3155230     t=   303174.6
Qu      76933 E=     -365.5370017726 steps=  539 RMS= 0.96625E-03 Markov E=    -401.3155230     t=   303176.5
Qu      76934 E=     -401.3155068166 steps=  455 RMS= 0.99951E-03 Markov E=    -401.3155230     t=   303178.0
Qu      76935 E=     -392.5829412281 steps=  861 RMS= 0.66706E-03 Markov E=    -401.3155068     t=   303181.8
Qu      76936 E=     -380.8064920962 steps=  618 RMS= 0.72657E-03 Markov E=    -401.3155068     t=   303184.2
Qu      76937 E=     -391.7922644460 steps=  711 RMS= 0.92416E-03 Markov E=    -401.3155068     t=   303187.1
Qu      76938 E=     -391.7974117748 steps=  880 RMS= 0.64330E-03 Markov E=    -401.3155068     t=   303191.0
Qu      76939 E=     -393.0757712765 steps=  536 RMS= 0.96060E-03 Markov E=    -401.3155068     t=   303192.9
Qu      76940 E=     -385.1562171551 steps=  429 RMS= 0.76985E-03 Markov E=    -401.3155068     t=   303194.3
Qu      76941 E=     -391.7922983854 steps=  702 RMS= 0.86576E-03 Markov E=    -401.3155068     t=   303197.2
Qu      76942 E=     -394.2323509620 steps=  517 RMS= 0.79306E-03 Markov E=    -401.3155068     t=   303199.0
Qu      76943 E=     -386.5077447719 steps=  619 RMS= 0.94947E-03 Markov E=    -401.3155068     t=   303201.4
Qu      76944 E=     -394.6803468603 steps=  503 RMS= 0.76091E-03 Markov E=    -401.3155068     t=   303204.0
Qu      76945 E=     -384.7650605007 steps=  570 RMS= 0.98940E-03 Markov E=    -401.3155068     t=   303206.1
Qu      76946 E=     -394.6802762859 steps=  444 RMS= 0.89170E-03 Markov E=    -401.3155068     t=   303207.6
Qu      76947 E=     -401.3148304099 steps=  442 RMS= 0.92423E-03 Markov E=    -401.3155068     t=   303209.0
Qu      76948 E=     -390.0530727134 steps=  463 RMS= 0.83430E-03 Markov E=    -401.3148304     t=   303210.5
Qu      76949 E=     -395.0600800970 steps=  443 RMS= 0.83988E-03 Markov E=    -401.3148304     t=   303211.9
Qu      76950 E=     -390.9582501341 steps=  828 RMS= 0.72928E-03 Markov E=    -401.3148304     t=   303215.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      76951 E=     -399.0184671927 steps=  426 RMS= 0.80815E-03 Markov E=    -401.3148304     t=   303216.9
Qu      76952 E=     -394.7354040250 steps=  561 RMS= 0.77975E-03 Markov E=    -401.3148304     t=   303218.9
Qu      76953 E=     -395.0649330255 steps=  912 RMS= 0.70683E-03 Markov E=    -401.3148304     t=   303222.8
Qu      76954 E=     -401.3155031417 steps=  386 RMS= 0.96600E-03 Markov E=    -401.3148304     t=   303224.0
Qu      76955 E=     -391.7922718967 steps=  556 RMS= 0.87521E-03 Markov E=    -401.3155031     t=   303226.0
Qu      76956 E=     -391.7937455469 steps=  850 RMS= 0.90550E-03 Markov E=    -401.3155031     t=   303229.5
Qu      76957 E=     -379.5942679963 steps=  756 RMS= 0.98512E-03 Markov E=    -401.3155031     t=   303232.6
Qu      76958 E=     3281.5428610953 steps=  940 RMS= 0.98441E-03 Markov E=    -401.3155031     t=   303236.7
Qu      76959 E=     -383.1955477456 steps=  715 RMS= 0.96113E-03 Markov E=    -401.3155031     t=   303239.7
Qu      76960 E=     -401.3154985611 steps=  489 RMS= 0.98912E-03 Markov E=    -401.3155031     t=   303241.3
Qu      76961 E=     1928.2671874503 steps=  773 RMS= 0.60849E-03 Markov E=    -401.3154986     t=   303244.6
Qu      76962 E=     -401.3155230338 steps=  667 RMS= 0.78700E-03 Markov E=    -401.3154986     t=   303247.2
Qu      76963 E=     -389.3921987003 steps=  815 RMS= 0.96531E-03 Markov E=    -401.3155230     t=   303250.6
Qu      76964 E=     -394.4084691513 steps=  414 RMS= 0.71148E-03 Markov E=    -401.3155230     t=   303251.9
Qu      76965 E=     -401.3155213505 steps=  547 RMS= 0.95890E-03 Markov E=    -401.3155230     t=   303253.8
Qu      76966 E=     -401.3155086622 steps=  419 RMS= 0.98941E-03 Markov E=    -401.3155214     t=   303255.2
Qu      76967 E=     -379.1333592601 steps=  702 RMS= 0.70937E-03 Markov E=    -401.3155087     t=   303258.0
Qu      76968 E=     -379.9954231786 steps=  679 RMS= 0.79563E-03 Markov E=    -401.3155087     t=   303260.7
Qu      76969 E=     -401.3154999355 steps=  458 RMS= 0.98163E-03 Markov E=    -401.3155087     t=   303262.2
Qu      76970 E=     -395.0600933098 steps=  758 RMS= 0.98391E-03 Markov E=    -401.3154999     t=   303265.4
Qu      76971 E=     -395.0601079517 steps=  554 RMS= 0.92836E-03 Markov E=    -401.3154999     t=   303267.4
Qu      76972 E=     -394.6803444721 steps=  439 RMS= 0.92869E-03 Markov E=    -401.3154999     t=   303268.8
Qu      76973 E=     -391.7922500807 steps=  740 RMS= 0.76242E-03 Markov E=    -401.3154999     t=   303271.9
Qu      76974 E=     -376.5240715457 steps=  674 RMS= 0.90362E-03 Markov E=    -401.3154999     t=   303274.5
Qu      76975 E=     -394.7477499006 steps=  983 RMS= 0.97675E-03 Markov E=    -401.3154999     t=   303279.0
Qu      76976 E=     -393.2806975544 steps=  607 RMS= 0.97147E-03 Markov E=    -401.3154999     t=   303281.3
Qu      76977 E=     -401.3154673482 steps=  373 RMS= 0.91905E-03 Markov E=    -401.3154999     t=   303282.4
Qu      76978 E=     -391.7922813542 steps=  548 RMS= 0.86034E-03 Markov E=    -401.3154673     t=   303284.4
Qu      76979 E=     -401.3283624911 steps=  749 RMS= 0.78765E-03 Markov E=    -401.3154673     t=   303287.5
Qu      76980 E=     -401.3155112078 steps=  420 RMS= 0.90905E-03 Markov E=    -401.3283625     t=   303288.8
Qu      76981 E=     -384.7650239085 steps=  637 RMS= 0.98470E-03 Markov E=    -401.3155112     t=   303291.3
Qu      76982 E=     -393.8673528677 steps=  471 RMS= 0.88960E-03 Markov E=    -401.3155112     t=   303292.9
Qu      76983 E=     -401.1562993610 steps=  480 RMS= 0.98531E-03 Markov E=    -401.3155112     t=   303294.5
Qu      76984 E=     -380.0188880771 steps=  641 RMS= 0.91022E-03 Markov E=    -401.1562994     t=   303297.0
Qu      76985 E=     -396.1035815849 steps=  677 RMS= 0.90949E-03 Markov E=    -401.1562994     t=   303299.7
Qu      76986 E=     -393.2678002302 steps=  502 RMS= 0.97028E-03 Markov E=    -396.1035816     t=   303301.4
Qu      76987 E=     -395.0211289346 steps=  648 RMS= 0.85191E-03 Markov E=    -396.1035816     t=   303304.1
Qu      76988 E=     -396.1035793756 steps=  395 RMS= 0.99531E-03 Markov E=    -396.1035816     t=   303305.3
Qu      76989 E=     -396.1036245335 steps=  402 RMS= 0.99743E-03 Markov E=    -396.1035794     t=   303306.4
Qu      76990 E=     -396.5399823175 steps=  523 RMS= 0.86840E-03 Markov E=    -396.1036245     t=   303308.3
Qu      76991 E=     2973.1055704612 steps=  546 RMS= 0.86621E-03 Markov E=    -396.5399823     t=   303310.3
Qu      76992 E=     -383.0268996166 steps=  622 RMS= 0.88746E-03 Markov E=    -396.5399823     t=   303312.7
Qu      76993 E=     -395.8322438570 steps=  391 RMS= 0.74739E-03 Markov E=    -396.5399823     t=   303313.9
Qu      76994 E=     -385.5166552083 steps=  417 RMS= 0.83989E-03 Markov E=    -396.5399823     t=   303315.2
Qu      76995 E=     -396.5399779177 steps=  386 RMS= 0.91887E-03 Markov E=    -396.5399823     t=   303316.4
Qu      76996 E=     -396.5400031144 steps=  499 RMS= 0.88230E-03 Markov E=    -396.5399779     t=   303318.1
Qu      76997 E=     -396.1036330460 steps=  465 RMS= 0.90472E-03 Markov E=    -396.5400031     t=   303319.6
Qu      76998 E=     -393.2679700062 steps=  643 RMS= 0.95177E-03 Markov E=    -396.5400031     t=   303322.2
Qu      76999 E=     -396.5399832274 steps=  429 RMS= 0.99824E-03 Markov E=    -396.5400031     t=   303323.5
Qu      77000 E=     -396.5399750109 steps=  684 RMS= 0.89018E-03 Markov E=    -396.5399832     t=   303326.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      77001 E=     -392.2946880381 steps=  474 RMS= 0.97442E-03 Markov E=    -396.5399750     t=   303328.0
Qu      77002 E=     -396.1036188184 steps=  490 RMS= 0.75160E-03 Markov E=    -396.5399750     t=   303329.7
Qu      77003 E=     -392.6256106019 steps=  524 RMS= 0.90612E-03 Markov E=    -396.1036188     t=   303331.5
Qu      77004 E=     -393.2679282598 steps=  575 RMS= 0.99525E-03 Markov E=    -396.1036188     t=   303333.6
Qu      77005 E=     -396.5874565148 steps=  617 RMS= 0.85130E-03 Markov E=    -396.1036188     t=   303335.9
Qu      77006 E=     -396.5546661359 steps=  625 RMS= 0.99677E-03 Markov E=    -396.5874565     t=   303338.3
Qu      77007 E=     -398.4410345031 steps=  510 RMS= 0.95460E-03 Markov E=    -396.5546661     t=   303340.1
Qu      77008 E=     -396.1036336262 steps=  488 RMS= 0.99279E-03 Markov E=    -398.4410345     t=   303341.8
Qu      77009 E=     -398.4436394537 steps=  737 RMS= 0.74081E-03 Markov E=    -398.4410345     t=   303344.8
Qu      77010 E=     -389.7493730326 steps=  391 RMS= 0.95906E-03 Markov E=    -398.4436395     t=   303346.0
Qu      77011 E=     -396.5400037752 steps=  510 RMS= 0.80197E-03 Markov E=    -398.4436395     t=   303347.9
Qu      77012 E=     -396.5399943796 steps=  469 RMS= 0.83903E-03 Markov E=    -396.5400038     t=   303349.4
Qu      77013 E=     -396.5399921303 steps=  387 RMS= 0.95132E-03 Markov E=    -396.5399944     t=   303350.6
Qu      77014 E=     -396.5399834629 steps=  455 RMS= 0.85213E-03 Markov E=    -396.5399921     t=   303352.1
Qu      77015 E=     -396.5399677487 steps=  595 RMS= 0.89204E-03 Markov E=    -396.5399835     t=   303354.4
Qu      77016 E=     -396.1036356367 steps=  515 RMS= 0.95350E-03 Markov E=    -396.5399677     t=   303356.3
Qu      77017 E=     -393.2679372619 steps=  602 RMS= 0.95014E-03 Markov E=    -396.5399677     t=   303358.6
Qu      77018 E=     -396.5399745177 steps=  422 RMS= 0.99813E-03 Markov E=    -396.5399677     t=   303359.9
Qu      77019 E=     -389.5382296779 steps=  548 RMS= 0.87471E-03 Markov E=    -396.5399745     t=   303361.9
Qu      77020 E=     -396.5399543213 steps=  456 RMS= 0.97893E-03 Markov E=    -396.5399745     t=   303363.4
Qu      77021 E=     -396.1422766938 steps=  567 RMS= 0.94025E-03 Markov E=    -396.5399543     t=   303365.5
Qu      77022 E=     -381.9254740208 steps=  755 RMS= 0.96807E-03 Markov E=    -396.1422767     t=   303368.6
WARNING - Quench   77023  did not converge
Qu      77023 E=   974156.2641046189 steps=10000 RMS=  1.8750     Markov E=    -396.1422767     t=   303424.6
Qu      77024 E=     -396.1540809350 steps=  590 RMS= 0.94025E-03 Markov E=    -396.1422767     t=   303426.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77025  did not converge
Qu      77025 E=   406324.5735080498 steps= 7760 RMS= 0.33058E-02 Markov E=    -396.1540809     t=   303469.7
Qu      77026 E=     -396.5399571487 steps=  412 RMS= 0.97575E-03 Markov E=    -396.1540809     t=   303471.0
Qu      77027 E=     -396.5399566289 steps=  349 RMS= 0.99205E-03 Markov E=    -396.5399571     t=   303472.0
Qu      77028 E=     -396.5400685686 steps=  595 RMS= 0.96048E-03 Markov E=    -396.5399566     t=   303474.2
Qu      77029 E=     -393.2679196946 steps=  530 RMS= 0.91523E-03 Markov E=    -396.5400686     t=   303476.1
Qu      77030 E=     -393.2679781867 steps=  564 RMS= 0.78000E-03 Markov E=    -396.5400686     t=   303478.2
Qu      77031 E=     -396.1036030217 steps=  634 RMS= 0.99423E-03 Markov E=    -396.5400686     t=   303480.7
Qu      77032 E=     -393.2679166291 steps=  597 RMS= 0.84883E-03 Markov E=    -396.5400686     t=   303482.9
Qu      77033 E=     -393.2679327275 steps=  512 RMS= 0.71703E-03 Markov E=    -396.5400686     t=   303484.7
Qu      77034 E=     3274.8685442060 steps=  733 RMS= 0.94048E-03 Markov E=    -396.5400686     t=   303487.8
Qu      77035 E=     -396.5398834299 steps=  396 RMS= 0.99856E-03 Markov E=    -396.5400686     t=   303488.9
Qu      77036 E=     -395.0905144977 steps=  489 RMS= 0.97445E-03 Markov E=    -396.5398834     t=   303490.6
Qu      77037 E=     -393.2679588116 steps=  490 RMS= 0.85949E-03 Markov E=    -396.5398834     t=   303492.2
Qu      77038 E=     -393.2678262446 steps=  474 RMS= 0.73771E-03 Markov E=    -396.5398834     t=   303493.8
Qu      77039 E=     -396.1035634912 steps=  407 RMS= 0.77990E-03 Markov E=    -396.5398834     t=   303495.0
Qu      77040 E=     -388.0606448584 steps=  470 RMS= 0.97623E-03 Markov E=    -396.1035635     t=   303496.6
Qu      77041 E=     -385.7992982056 steps=  757 RMS= 0.71186E-03 Markov E=    -396.1035635     t=   303499.8
Qu      77042 E=     -393.2678679418 steps=  694 RMS= 0.88648E-03 Markov E=    -396.1035635     t=   303502.6
Qu      77043 E=     2974.7356807622 steps=  643 RMS= 0.77254E-03 Markov E=    -396.1035635     t=   303505.2
Qu      77044 E=     -396.1042437025 steps=  560 RMS= 0.95719E-03 Markov E=    -396.1035635     t=   303507.2
Qu      77045 E=     -396.1036063764 steps=  385 RMS= 0.85733E-03 Markov E=    -396.1042437     t=   303508.4
Qu      77046 E=     -393.3086511347 steps=  748 RMS= 0.91840E-03 Markov E=    -396.1036064     t=   303511.5
Qu      77047 E=     -396.5399739851 steps=  513 RMS= 0.84146E-03 Markov E=    -396.1036064     t=   303513.3
Qu      77048 E=     -396.5401179243 steps=  598 RMS= 0.76637E-03 Markov E=    -396.5399740     t=   303515.6
Qu      77049 E=     -396.1036244402 steps=  479 RMS= 0.80551E-03 Markov E=    -396.5401179     t=   303517.2
Qu      77050 E=     -396.1035991218 steps=  394 RMS= 0.91853E-03 Markov E=    -396.5401179     t=   303518.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      77051 E=     -396.1035756854 steps=  442 RMS= 0.91479E-03 Markov E=    -396.1035991     t=   303519.8
Qu      77052 E=     -393.1892842473 steps=  449 RMS= 0.60657E-03 Markov E=    -396.1035757     t=   303521.3
Qu      77053 E=     -397.1401952969 steps=  417 RMS= 0.86195E-03 Markov E=    -396.1035757     t=   303522.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
Qu      77054 E=   147155.2593895469 steps= 4463 RMS= 0.68238E-03 Markov E=    -397.1401953     t=   303547.8
Qu      77055 E=     -395.1138402880 steps=  685 RMS= 0.88488E-03 Markov E=    -397.1401953     t=   303550.5
Qu      77056 E=     -392.0341912152 steps=  572 RMS= 0.66237E-03 Markov E=    -395.1138403     t=   303552.6
Qu      77057 E=     -396.1036289503 steps=  438 RMS= 0.97545E-03 Markov E=    -395.1138403     t=   303554.0
Qu      77058 E=     -393.2678898074 steps=  586 RMS= 0.72721E-03 Markov E=    -396.1036290     t=   303556.2
Qu      77059 E=     -396.1035410920 steps=  387 RMS= 0.94661E-03 Markov E=    -396.1036290     t=   303557.3
Qu      77060 E=     -392.9029039898 steps=  421 RMS= 0.95101E-03 Markov E=    -396.1035411     t=   303558.6
Qu      77061 E=     -396.4029428691 steps=  896 RMS= 0.54534E-03 Markov E=    -396.1035411     t=   303562.4
Qu      77062 E=     -392.7313044325 steps=  645 RMS= 0.99436E-03 Markov E=    -396.4029429     t=   303564.9
Qu      77063 E=     -393.2678138507 steps=  863 RMS= 0.96838E-03 Markov E=    -396.4029429     t=   303568.6
Qu      77064 E=     -387.3999209805 steps=  696 RMS= 0.71567E-03 Markov E=    -396.4029429     t=   303571.5
Qu      77065 E=     -396.5399424341 steps=  463 RMS= 0.83943E-03 Markov E=    -396.4029429     t=   303573.0
Qu      77066 E=     -396.5553700554 steps=  676 RMS= 0.93328E-03 Markov E=    -396.5399424     t=   303575.7
Qu      77067 E=     -396.5400001735 steps=  603 RMS= 0.54958E-03 Markov E=    -396.5553701     t=   303577.9
Qu      77068 E=     -396.5399779377 steps=  377 RMS= 0.91086E-03 Markov E=    -396.5400002     t=   303579.0
Qu      77069 E=     -396.5399884135 steps=  486 RMS= 0.98637E-03 Markov E=    -396.5399779     t=   303580.7
Qu      77070 E=     -396.1484109338 steps=  756 RMS= 0.68863E-03 Markov E=    -396.5399884     t=   303583.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77071  did not converge
Qu      77071 E=   604268.2816574413 steps= 6897 RMS= 0.16596E-01 Markov E=    -396.1484109     t=   303623.3
Qu      77072 E=     -396.5399483727 steps=  409 RMS= 0.94931E-03 Markov E=    -396.1484109     t=   303624.6
Qu      77073 E=     -396.5552459728 steps=  609 RMS= 0.83237E-03 Markov E=    -396.5399484     t=   303626.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77074  did not converge
Qu      77074 E=   388596.7060672829 steps= 6922 RMS= 0.45941E-02 Markov E=    -396.5552460     t=   303666.4
Qu      77075 E=     -382.2359316063 steps=  814 RMS= 0.86956E-03 Markov E=    -396.5552460     t=   303669.8
Qu      77076 E=     -393.1018813955 steps=  429 RMS= 0.92077E-03 Markov E=    -396.5552460     t=   303671.2
Qu      77077 E=     -396.1504108299 steps=  632 RMS= 0.91979E-03 Markov E=    -396.5552460     t=   303673.6
Qu      77078 E=     -392.6256555390 steps=  813 RMS= 0.78655E-03 Markov E=    -396.1504108     t=   303677.0
Qu      77079 E=     -392.6257053214 steps=  508 RMS= 0.88113E-03 Markov E=    -392.6256555     t=   303678.7
Qu      77080 E=     -392.6256279106 steps=  469 RMS= 0.90749E-03 Markov E=    -392.6257053     t=   303680.2
Qu      77081 E=     -392.6256467082 steps=  528 RMS= 0.89412E-03 Markov E=    -392.6256279     t=   303682.0
Qu      77082 E=     -392.6257237589 steps=  638 RMS= 0.99783E-03 Markov E=    -392.6256467     t=   303684.5
Qu      77083 E=     -393.1039746948 steps=  730 RMS= 0.95594E-03 Markov E=    -392.6257238     t=   303687.5
Qu      77084 E=     -393.1039750265 steps=  440 RMS= 0.96818E-03 Markov E=    -393.1039747     t=   303688.9
Qu      77085 E=     -385.9139944937 steps=  715 RMS= 0.52317E-03 Markov E=    -393.1039750     t=   303691.8
Qu      77086 E=     -393.1039823792 steps=  616 RMS= 0.91860E-03 Markov E=    -393.1039750     t=   303694.2
Qu      77087 E=     -392.9039237454 steps=  525 RMS= 0.92164E-03 Markov E=    -393.1039824     t=   303696.0
Qu      77088 E=     -392.9040682339 steps=  524 RMS= 0.94314E-03 Markov E=    -392.9039237     t=   303697.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77089  did not converge
Qu      77089 E=   604270.4579294715 steps= 8195 RMS= 0.15241E-01 Markov E=    -392.9040682     t=   303745.0
Qu      77090 E=     -392.9040538481 steps=  542 RMS= 0.61805E-03 Markov E=    -392.9040682     t=   303747.0
Qu      77091 E=     -392.9139333120 steps=  823 RMS= 0.99544E-03 Markov E=    -392.9040538     t=   303750.5
Qu      77092 E=     -392.9037311123 steps=  527 RMS= 0.95224E-03 Markov E=    -392.9139333     t=   303752.3
Qu      77093 E=     -389.6679422433 steps=  496 RMS= 0.91979E-03 Markov E=    -392.9037311     t=   303754.2
Qu      77094 E=     -392.9039564841 steps=  807 RMS= 0.77993E-03 Markov E=    -392.9037311     t=   303757.6
Qu      77095 E=     -386.2693282927 steps=  553 RMS= 0.91975E-03 Markov E=    -392.9039565     t=   303759.7
Qu      77096 E=     -392.9040354688 steps=  491 RMS= 0.99439E-03 Markov E=    -392.9039565     t=   303761.4
Qu      77097 E=     -392.9040253841 steps=  602 RMS= 0.80537E-03 Markov E=    -392.9040355     t=   303763.7
Qu      77098 E=     -392.9040483370 steps=  464 RMS= 0.72770E-03 Markov E=    -392.9040254     t=   303765.2
Qu      77099 E=     -392.9040189502 steps=  762 RMS= 0.93273E-03 Markov E=    -392.9040483     t=   303768.4
Qu      77100 E=     -389.8387927426 steps=  619 RMS= 0.75587E-03 Markov E=    -392.9040190     t=   303770.8
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      77101 E=     -390.8088887294 steps=  493 RMS= 0.93091E-03 Markov E=    -392.9040190     t=   303772.5
Qu      77102 E=     -390.0570303285 steps=  501 RMS= 0.98204E-03 Markov E=    -390.8088887     t=   303774.3
Qu      77103 E=     -391.0630825622 steps=  385 RMS= 0.74815E-03 Markov E=    -390.0570303     t=   303775.4
Qu      77104 E=     -391.0630960492 steps=  404 RMS= 0.95495E-03 Markov E=    -391.0630826     t=   303776.6
Qu      77105 E=     -389.2758940357 steps=  744 RMS= 0.60404E-03 Markov E=    -391.0630960     t=   303779.6
Qu      77106 E=     -380.9860619914 steps=  787 RMS= 0.65584E-03 Markov E=    -391.0630960     t=   303782.8
Qu      77107 E=     -388.5970748764 steps=  663 RMS= 0.82945E-03 Markov E=    -391.0630960     t=   303785.4
Qu      77108 E=     -388.6854962334 steps=  817 RMS= 0.92097E-03 Markov E=    -391.0630960     t=   303788.7
Qu      77109 E=     -392.9706306139 steps=  534 RMS= 0.99362E-03 Markov E=    -391.0630960     t=   303790.6
Qu      77110 E=     -392.9706726976 steps=  465 RMS= 0.84264E-03 Markov E=    -392.9706306     t=   303792.1
Qu      77111 E=     -392.9706418690 steps=  645 RMS= 0.75196E-03 Markov E=    -392.9706727     t=   303794.6
Qu      77112 E=     -392.9706336754 steps=  467 RMS= 0.87664E-03 Markov E=    -392.9706419     t=   303796.1
Qu      77113 E=     -387.4676430174 steps=  600 RMS= 0.94840E-03 Markov E=    -392.9706337     t=   303798.5
Qu      77114 E=     -392.9701818648 steps=  550 RMS= 0.94478E-03 Markov E=    -392.9706337     t=   303800.5
Qu      77115 E=     -392.1808461674 steps=  613 RMS= 0.88449E-03 Markov E=    -392.9701819     t=   303802.8
Qu      77116 E=     -391.0357617431 steps=  668 RMS= 0.97436E-03 Markov E=    -392.1808462     t=   303805.5
Qu      77117 E=     -392.1786721501 steps=  637 RMS= 0.81922E-03 Markov E=    -392.1808462     t=   303808.0
Qu      77118 E=     -389.6312178907 steps=  512 RMS= 0.96659E-03 Markov E=    -392.1786722     t=   303809.8
Qu      77119 E=     -392.1785693458 steps=  466 RMS= 0.93381E-03 Markov E=    -392.1786722     t=   303811.4
Qu      77120 E=     -392.9706183096 steps=  650 RMS= 0.91891E-03 Markov E=    -392.1785693     t=   303813.9
Qu      77121 E=     -385.6054942314 steps=  660 RMS= 0.94551E-03 Markov E=    -392.9706183     t=   303816.6
Qu      77122 E=     -392.9704445310 steps= 1032 RMS= 0.87548E-03 Markov E=    -392.9706183     t=   303821.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77123  did not converge
Qu      77123 E=     -387.3519966967 steps=  993 RMS= 0.14879E-01 Markov E=    -392.9704445     t=   303825.9
Qu      77124 E=     -392.9844169055 steps=  740 RMS= 0.75320E-03 Markov E=    -392.9704445     t=   303828.9
Qu      77125 E=     -392.9706478008 steps=  681 RMS= 0.85016E-03 Markov E=    -392.9844169     t=   303831.6
Qu      77126 E=     -393.0673068726 steps=  778 RMS= 0.77805E-03 Markov E=    -392.9706478     t=   303834.9
Qu      77127 E=     -392.9706301599 steps=  748 RMS= 0.99223E-03 Markov E=    -393.0673069     t=   303837.9
Qu      77128 E=     -392.9704423559 steps=  570 RMS= 0.94829E-03 Markov E=    -393.0673069     t=   303840.0
Qu      77129 E=     -390.8121155498 steps=  466 RMS= 0.90584E-03 Markov E=    -392.9704424     t=   303841.6
Qu      77130 E=     -388.8979893371 steps=  946 RMS= 0.75219E-03 Markov E=    -392.9704424     t=   303845.6
Qu      77131 E=     -392.9749537833 steps=  693 RMS= 0.94981E-03 Markov E=    -392.9704424     t=   303848.4
Qu      77132 E=     -385.1350378795 steps=  654 RMS= 0.52361E-03 Markov E=    -392.9749538     t=   303850.9
Qu      77133 E=     -392.9706858817 steps=  469 RMS= 0.73200E-03 Markov E=    -392.9749538     t=   303852.5
Qu      77134 E=     -392.9706652671 steps=  481 RMS= 0.94128E-03 Markov E=    -392.9706859     t=   303854.1
Qu      77135 E=     -392.9706750510 steps=  738 RMS= 0.91834E-03 Markov E=    -392.9706653     t=   303857.1
Qu      77136 E=     -392.9706775980 steps=  512 RMS= 0.80231E-03 Markov E=    -392.9706751     t=   303858.9
Qu      77137 E=     -366.1651957623 steps=  818 RMS= 0.94134E-03 Markov E=    -392.9706776     t=   303862.4
WARNING - Quench   77138  did not converge
Qu      77138 E=   391075.4747631267 steps=10000 RMS= 0.49510E-01 Markov E=    -392.9706776     t=   303918.5
Qu      77139 E=     -392.9713373692 steps=  805 RMS= 0.73612E-03 Markov E=    -392.9706776     t=   303921.8
Qu      77140 E=     -392.9706880710 steps=  541 RMS= 0.99411E-03 Markov E=    -392.9713374     t=   303923.7
Qu      77141 E=     -392.9705652066 steps=  688 RMS= 0.91185E-03 Markov E=    -392.9706881     t=   303926.5
Qu      77142 E=     -388.3433745573 steps=  618 RMS= 0.79865E-03 Markov E=    -392.9705652     t=   303928.8
Qu      77143 E=     -393.2157533536 steps=  486 RMS= 0.90437E-03 Markov E=    -392.9705652     t=   303930.5
Qu      77144 E=     -363.8335206340 steps=  822 RMS= 0.93974E-03 Markov E=    -393.2157534     t=   303934.1
Qu      77145 E=     -393.2038149897 steps=  846 RMS= 0.71098E-03 Markov E=    -393.2157534     t=   303937.6
Qu      77146 E=     2104.1032739929 steps=  918 RMS= 0.78956E-03 Markov E=    -393.2038150     t=   303941.5
Qu      77147 E=     -384.0687067269 steps= 1244 RMS= 0.92271E-03 Markov E=    -393.2038150     t=   303947.2
Qu      77148 E=     -395.4762375264 steps=  664 RMS= 0.89607E-03 Markov E=    -393.2038150     t=   303949.8
Qu      77149 E=     -395.7769515548 steps=  781 RMS= 0.83852E-03 Markov E=    -395.4762375     t=   303953.1
Qu      77150 E=     -397.3875387831 steps=  687 RMS= 0.89172E-03 Markov E=    -395.7769516     t=   303955.8
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      77151 E=     -391.7948683367 steps=  471 RMS= 0.96494E-03 Markov E=    -397.3875388     t=   303957.4
Qu      77152 E=     -373.1607617555 steps=  716 RMS= 0.79468E-03 Markov E=    -397.3875388     t=   303960.2
Qu      77153 E=     -385.8246936233 steps=  405 RMS= 0.90104E-03 Markov E=    -397.3875388     t=   303961.5
Qu      77154 E=     -396.2398877164 steps=  493 RMS= 0.83366E-03 Markov E=    -397.3875388     t=   303963.2
Qu      77155 E=     -392.4162720403 steps=  527 RMS= 0.89927E-03 Markov E=    -396.2398877     t=   303965.0
Qu      77156 E=     -389.7324179673 steps=  781 RMS= 0.80678E-03 Markov E=    -396.2398877     t=   303968.3
Qu      77157 E=     -392.4164984579 steps=  467 RMS= 0.77831E-03 Markov E=    -396.2398877     t=   303969.8
Qu      77158 E=     -377.5254613697 steps=  821 RMS= 0.97892E-03 Markov E=    -396.2398877     t=   303973.2
Qu      77159 E=     -396.2398953691 steps=  460 RMS= 0.95158E-03 Markov E=    -396.2398877     t=   303974.7
Qu      77160 E=     -387.9096678875 steps=  746 RMS= 0.91819E-03 Markov E=    -396.2398954     t=   303977.7
Qu      77161 E=     -383.6424836092 steps= 1080 RMS= 0.91055E-03 Markov E=    -396.2398954     t=   303982.6
Qu      77162 E=     -392.4164857432 steps=  507 RMS= 0.97633E-03 Markov E=    -396.2398954     t=   303984.3
Qu      77163 E=     -381.0710944428 steps=  524 RMS= 0.94193E-03 Markov E=    -396.2398954     t=   303986.1
Qu      77164 E=     -392.4902748596 steps=  869 RMS= 0.89863E-03 Markov E=    -396.2398954     t=   303989.9
Qu      77165 E=     -397.2162825730 steps=  480 RMS= 0.92651E-03 Markov E=    -396.2398954     t=   303991.5
Qu      77166 E=     -384.4013353379 steps=  610 RMS= 0.78125E-03 Markov E=    -397.2162826     t=   303993.8
Qu      77167 E=     2974.1140201446 steps= 1014 RMS= 0.80414E-03 Markov E=    -397.2162826     t=   303998.5
Qu      77168 E=     -391.8008212621 steps=  527 RMS= 0.82914E-03 Markov E=    -397.2162826     t=   304000.4
Qu      77169 E=     -382.7684428133 steps=  661 RMS= 0.80729E-03 Markov E=    -397.2162826     t=   304003.0
Qu      77170 E=     -392.6166161802 steps=  459 RMS= 0.96483E-03 Markov E=    -397.2162826     t=   304004.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77171  did not converge
Qu      77171 E=   563780.7802899287 steps= 5841 RMS= 0.65030E-02 Markov E=    -397.2162826     t=   304037.5
Qu      77172 E=     -386.4358101977 steps=  492 RMS= 0.96744E-03 Markov E=    -397.2162826     t=   304039.2
Qu      77173 E=     3276.2841171267 steps=  780 RMS= 0.79828E-03 Markov E=    -397.2162826     t=   304042.6
Qu      77174 E=     -396.9751282508 steps=  500 RMS= 0.97941E-03 Markov E=    -397.2162826     t=   304044.3
Qu      77175 E=     -391.3954087525 steps=  679 RMS= 0.74332E-03 Markov E=    -397.2162826     t=   304047.0
Qu      77176 E=     -382.5801521445 steps=  691 RMS= 0.96087E-03 Markov E=    -397.2162826     t=   304049.8
Qu      77177 E=     -387.8367797785 steps=  513 RMS= 0.84889E-03 Markov E=    -397.2162826     t=   304051.5
Qu      77178 E=     -397.2162656744 steps=  468 RMS= 0.99983E-03 Markov E=    -397.2162826     t=   304053.1
Qu      77179 E=     -383.7875021534 steps=  589 RMS= 0.90724E-03 Markov E=    -397.2162657     t=   304055.4
Qu      77180 E=     -394.7173108821 steps=  541 RMS= 0.92756E-03 Markov E=    -397.2162657     t=   304057.4
Qu      77181 E=     -392.2857138231 steps=  488 RMS= 0.83325E-03 Markov E=    -397.2162657     t=   304059.1
Qu      77182 E=     -376.6683166982 steps=  752 RMS= 0.90612E-03 Markov E=    -397.2162657     t=   304062.2
Qu      77183 E=     -382.1636647023 steps=  547 RMS= 0.95430E-03 Markov E=    -397.2162657     t=   304064.2
Qu      77184 E=     -391.8049920839 steps=  742 RMS= 0.73426E-03 Markov E=    -397.2162657     t=   304067.3
Qu      77185 E=     -391.0378636525 steps=  610 RMS= 0.85466E-03 Markov E=    -397.2162657     t=   304069.8
Qu      77186 E=     -382.0015335109 steps=  876 RMS= 0.91760E-03 Markov E=    -397.2162657     t=   304073.5
Qu      77187 E=     -398.4410448644 steps=  458 RMS= 0.95484E-03 Markov E=    -397.2162657     t=   304075.1
Qu      77188 E=     -383.9142619933 steps=  492 RMS= 0.96425E-03 Markov E=    -398.4410449     t=   304076.8
Qu      77189 E=     -363.9745877138 steps=  637 RMS= 0.90803E-03 Markov E=    -398.4410449     t=   304079.3
Qu      77190 E=     -396.5399524829 steps=  648 RMS= 0.97303E-03 Markov E=    -398.4410449     t=   304081.9
Qu      77191 E=     -388.2787054196 steps=  731 RMS= 0.98382E-03 Markov E=    -396.5399525     t=   304084.9
Qu      77192 E=     -396.5399805031 steps=  393 RMS= 0.84014E-03 Markov E=    -396.5399525     t=   304086.0
Qu      77193 E=     -386.7910466657 steps=  675 RMS= 0.86491E-03 Markov E=    -396.5399805     t=   304088.7
Qu      77194 E=     -387.4026113777 steps=  605 RMS= 0.91776E-03 Markov E=    -396.5399805     t=   304091.0
Qu      77195 E=     -396.5399905942 steps=  688 RMS= 0.84400E-03 Markov E=    -396.5399805     t=   304093.8
Qu      77196 E=     -396.4316989071 steps=  628 RMS= 0.86992E-03 Markov E=    -396.5399906     t=   304096.3
Qu      77197 E=     -393.2143688948 steps=  799 RMS= 0.88833E-03 Markov E=    -396.4316989     t=   304099.5
Qu      77198 E=     -392.4000804285 steps=  473 RMS= 0.92398E-03 Markov E=    -396.4316989     t=   304101.1
Qu      77199 E=     -397.1454369883 steps=  515 RMS= 0.81958E-03 Markov E=    -396.4316989     t=   304102.9
Qu      77200 E=     2947.9785948526 steps=  988 RMS= 0.88285E-03 Markov E=    -397.1454370     t=   304107.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      77201 E=     -396.3711120798 steps=  497 RMS= 0.98427E-03 Markov E=    -397.1454370     t=   304109.0
Qu      77202 E=     -396.1036428329 steps=  459 RMS= 0.70893E-03 Markov E=    -396.3711121     t=   304110.5
Qu      77203 E=     -387.1406931451 steps=  615 RMS= 0.71403E-03 Markov E=    -396.1036428     t=   304112.9
Qu      77204 E=     -392.6256322770 steps=  723 RMS= 0.96155E-03 Markov E=    -396.1036428     t=   304115.8
Qu      77205 E=     -389.6090595952 steps=  670 RMS= 0.93101E-03 Markov E=    -396.1036428     t=   304118.4
Qu      77206 E=     -396.1035603361 steps=  398 RMS= 0.78724E-03 Markov E=    -396.1036428     t=   304119.6
WARNING - Quench   77207  did not converge
Qu      77207 E=   947814.8923551261 steps=10000 RMS= 0.20877     Markov E=    -396.1035603     t=   304175.3
Qu      77208 E=     -393.3467697631 steps=  751 RMS= 0.97922E-03 Markov E=    -396.1035603     t=   304178.3
Qu      77209 E=     -392.6257133813 steps=  654 RMS= 0.99488E-03 Markov E=    -396.1035603     t=   304180.8
Qu      77210 E=     -396.1036279671 steps=  508 RMS= 0.92415E-03 Markov E=    -396.1035603     t=   304182.5
Qu      77211 E=     -393.2679394277 steps=  607 RMS= 0.82789E-03 Markov E=    -396.1036280     t=   304184.8
Qu      77212 E=     -396.1037418721 steps=  531 RMS= 0.83991E-03 Markov E=    -396.1036280     t=   304186.7
Qu      77213 E=     -392.2947830940 steps=  614 RMS= 0.97337E-03 Markov E=    -396.1037419     t=   304189.0
Qu      77214 E=     -396.1035944288 steps=  515 RMS= 0.99657E-03 Markov E=    -396.1037419     t=   304190.8
Qu      77215 E=     -396.1035941045 steps=  587 RMS= 0.86986E-03 Markov E=    -396.1035944     t=   304193.0
Qu      77216 E=     -393.2679693212 steps=  520 RMS= 0.98872E-03 Markov E=    -396.1035941     t=   304194.8
Qu      77217 E=     -396.1036305503 steps=  479 RMS= 0.65375E-03 Markov E=    -396.1035941     t=   304196.4
Qu      77218 E=     -389.7963264216 steps=  968 RMS= 0.94689E-03 Markov E=    -396.1036306     t=   304200.6
Qu      77219 E=     -396.1036257952 steps=  503 RMS= 0.91677E-03 Markov E=    -396.1036306     t=   304202.3
Qu      77220 E=     -392.6256083911 steps=  594 RMS= 0.82376E-03 Markov E=    -396.1036258     t=   304204.5
Qu      77221 E=     -392.6256989224 steps=  517 RMS= 0.98317E-03 Markov E=    -392.6256084     t=   304206.3
Qu      77222 E=     -383.7623303911 steps=  709 RMS= 0.91409E-03 Markov E=    -392.6256989     t=   304209.2
Qu      77223 E=     -392.6257216667 steps=  526 RMS= 0.99432E-03 Markov E=    -392.6256989     t=   304211.0
Qu      77224 E=     -388.9449842833 steps=  701 RMS= 0.94166E-03 Markov E=    -392.6257217     t=   304213.8
Qu      77225 E=     -379.8659686047 steps=  618 RMS= 0.99834E-03 Markov E=    -388.9449843     t=   304216.2
Qu      77226 E=     -390.4268806112 steps=  806 RMS= 0.75491E-03 Markov E=    -388.9449843     t=   304219.6
Qu      77227 E=     -383.2483662605 steps=  634 RMS= 0.86051E-03 Markov E=    -390.4268806     t=   304222.0
Qu      77228 E=     -390.4270243391 steps=  612 RMS= 0.81906E-03 Markov E=    -390.4268806     t=   304224.4
Qu      77229 E=     -390.4243617023 steps=  706 RMS= 0.91338E-03 Markov E=    -390.4270243     t=   304227.2
Qu      77230 E=     2976.6434579796 steps=  605 RMS= 0.86612E-03 Markov E=    -390.4243617     t=   304229.6
Qu      77231 E=     -390.4261885435 steps=  649 RMS= 0.79191E-03 Markov E=    -390.4243617     t=   304232.1
Qu      77232 E=     -389.1560008696 steps=  967 RMS= 0.88969E-03 Markov E=    -390.4261885     t=   304236.5
Qu      77233 E=     -390.4270821081 steps=  545 RMS= 0.99023E-03 Markov E=    -390.4261885     t=   304238.4
Qu      77234 E=     -390.4748389831 steps=  862 RMS= 0.89273E-03 Markov E=    -390.4270821     t=   304242.1
Qu      77235 E=     -393.7945397939 steps=  633 RMS= 0.55990E-03 Markov E=    -390.4748390     t=   304244.6
Qu      77236 E=     -386.9300043808 steps=  742 RMS= 0.96566E-03 Markov E=    -393.7945398     t=   304247.7
Qu      77237 E=     -393.1710034875 steps=  500 RMS= 0.92628E-03 Markov E=    -393.7945398     t=   304249.4
Qu      77238 E=     -390.4270756682 steps=  583 RMS= 0.85965E-03 Markov E=    -393.1710035     t=   304251.6
Qu      77239 E=     -390.4276080209 steps=  687 RMS= 0.94430E-03 Markov E=    -393.1710035     t=   304254.3
Qu      77240 E=     -390.7622599987 steps=  905 RMS= 0.91094E-03 Markov E=    -390.4276080     t=   304258.0
Qu      77241 E=     -390.4260636089 steps=  688 RMS= 0.95800E-03 Markov E=    -390.7622600     t=   304260.7
Qu      77242 E=     -390.4095891322 steps=  724 RMS= 0.81529E-03 Markov E=    -390.4260636     t=   304263.5
Qu      77243 E=     -393.2198289655 steps=  615 RMS= 0.95158E-03 Markov E=    -390.4095891     t=   304265.8
Qu      77244 E=     -390.4270728108 steps=  785 RMS= 0.91282E-03 Markov E=    -393.2198290     t=   304268.9
Qu      77245 E=     -372.9281938649 steps=  592 RMS= 0.61158E-03 Markov E=    -393.2198290     t=   304271.2
Qu      77246 E=     -390.4244830663 steps=  461 RMS= 0.87404E-03 Markov E=    -393.2198290     t=   304272.7
Qu      77247 E=     -390.1098955758 steps=  804 RMS= 0.84409E-03 Markov E=    -393.2198290     t=   304276.0
Qu      77248 E=     -386.5968871342 steps=  701 RMS= 0.82413E-03 Markov E=    -393.2198290     t=   304278.9
WARNING - Quench   77249  did not converge
Qu      77249 E=  1698511.8409732940 steps=10000 RMS= 0.59083     Markov E=    -393.2198290     t=   304335.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      77250 E=     -390.4291926866 steps=  732 RMS= 0.99420E-03 Markov E=    -393.2198290     t=   304338.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      77251 E=     -390.3917868344 steps=  808 RMS= 0.85839E-03 Markov E=    -393.2198290     t=   304341.6
Qu      77252 E=     -378.7566699501 steps=  813 RMS= 0.76993E-03 Markov E=    -393.2198290     t=   304344.9
Qu      77253 E=     -370.8424142792 steps=  519 RMS= 0.88296E-03 Markov E=    -393.2198290     t=   304346.7
Qu      77254 E=     -390.4267912106 steps=  477 RMS= 0.61659E-03 Markov E=    -393.2198290     t=   304348.3
Qu      77255 E=     -390.4239732693 steps=  558 RMS= 0.98536E-03 Markov E=    -393.2198290     t=   304350.2
WARNING - Quench   77256  did not converge
Qu      77256 E=  1713551.0427110370 steps=10000 RMS= 0.92956     Markov E=    -390.4239733     t=   304404.6
Qu      77257 E=     -384.9715839318 steps=  981 RMS= 0.95055E-03 Markov E=    -390.4239733     t=   304409.0
Qu      77258 E=     -390.4271123982 steps=  590 RMS= 0.89357E-03 Markov E=    -390.4239733     t=   304411.2
Qu      77259 E=     -382.7004401328 steps=  469 RMS= 0.97433E-03 Markov E=    -390.4271124     t=   304412.7
Qu      77260 E=     -393.7945229966 steps=  668 RMS= 0.84977E-03 Markov E=    -390.4271124     t=   304415.3
Qu      77261 E=     -393.5338122321 steps=  669 RMS= 0.96913E-03 Markov E=    -393.7945230     t=   304417.9
Qu      77262 E=     2104.8419520104 steps=  785 RMS= 0.84761E-03 Markov E=    -393.5338122     t=   304421.2
Qu      77263 E=     -388.7622393520 steps=  556 RMS= 0.96967E-03 Markov E=    -393.5338122     t=   304423.2
Qu      77264 E=     -393.7945252673 steps=  527 RMS= 0.72185E-03 Markov E=    -393.5338122     t=   304425.0
Qu      77265 E=     -393.7945380364 steps=  423 RMS= 0.89960E-03 Markov E=    -393.7945253     t=   304426.3
Qu      77266 E=     -393.1709212733 steps=  393 RMS= 0.85584E-03 Markov E=    -393.7945380     t=   304427.5
Qu      77267 E=     -388.1928064186 steps=  830 RMS= 0.74416E-03 Markov E=    -393.1709213     t=   304431.0
Qu      77268 E=     -393.1709722255 steps=  363 RMS= 0.75281E-03 Markov E=    -393.1709213     t=   304432.0
Qu      77269 E=     -390.4271073118 steps=  665 RMS= 0.69311E-03 Markov E=    -393.1709722     t=   304434.6
Qu      77270 E=     -381.6015829853 steps=  464 RMS= 0.90473E-03 Markov E=    -393.1709722     t=   304436.1
Qu      77271 E=     -392.9819778751 steps=  507 RMS= 0.86238E-03 Markov E=    -393.1709722     t=   304437.8
Qu      77272 E=     -392.7593501013 steps=  532 RMS= 0.98718E-03 Markov E=    -392.9819779     t=   304439.7
Qu      77273 E=     -388.3937840918 steps=  878 RMS= 0.95003E-03 Markov E=    -392.9819779     t=   304443.2
Qu      77274 E=     -389.6192801905 steps=  728 RMS= 0.60443E-03 Markov E=    -392.9819779     t=   304446.2
Qu      77275 E=     -391.2085207222 steps=  690 RMS= 0.88324E-03 Markov E=    -389.6192802     t=   304448.9
Qu      77276 E=     -394.3998555420 steps=  478 RMS= 0.95868E-03 Markov E=    -391.2085207     t=   304450.4
Qu      77277 E=     -394.3978075732 steps=  317 RMS= 0.98364E-03 Markov E=    -394.3998555     t=   304451.3
Qu      77278 E=     -378.8586637802 steps= 1056 RMS= 0.73346E-03 Markov E=    -394.3978076     t=   304456.2
Qu      77279 E=     -394.3977894195 steps=  595 RMS= 0.79696E-03 Markov E=    -394.3978076     t=   304458.5
Qu      77280 E=     -391.2043093858 steps=  637 RMS= 0.84777E-03 Markov E=    -394.3977894     t=   304460.9
Qu      77281 E=     -387.6298915133 steps=  968 RMS= 0.80223E-03 Markov E=    -394.3977894     t=   304465.0
Qu      77282 E=     -391.1772938650 steps=  573 RMS= 0.92853E-03 Markov E=    -387.6298915     t=   304467.1
Qu      77283 E=     -391.1772571369 steps=  406 RMS= 0.93841E-03 Markov E=    -391.1772939     t=   304468.3
Qu      77284 E=     -389.4572399279 steps= 1082 RMS= 0.79337E-03 Markov E=    -391.1772571     t=   304473.2
Qu      77285 E=     -383.7697390349 steps=  459 RMS= 0.91232E-03 Markov E=    -389.4572399     t=   304474.7
Qu      77286 E=     -377.2330742263 steps=  612 RMS= 0.98813E-03 Markov E=    -389.4572399     t=   304477.0
Qu      77287 E=     -377.7924988808 steps=  823 RMS= 0.98323E-03 Markov E=    -389.4572399     t=   304480.5
Qu      77288 E=     -380.6447241625 steps=  798 RMS= 0.93517E-03 Markov E=    -389.4572399     t=   304483.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77289  did not converge
Qu      77289 E=     -375.0554617943 steps=  991 RMS=  2040.9     Markov E=    -389.4572399     t=   304488.2
Qu      77290 E=     -389.3139036598 steps=  689 RMS= 0.99877E-03 Markov E=    -389.4572399     t=   304491.0
Qu      77291 E=     -388.9934866839 steps=  368 RMS= 0.91260E-03 Markov E=    -389.3139037     t=   304492.0
Qu      77292 E=     -391.0508833322 steps=  566 RMS= 0.98327E-03 Markov E=    -388.9934867     t=   304494.1
Qu      77293 E=     -389.2436547677 steps=  454 RMS= 0.75573E-03 Markov E=    -391.0508833     t=   304495.6
Qu      77294 E=     -376.6846010733 steps=  694 RMS= 0.93147E-03 Markov E=    -389.2436548     t=   304498.2
Qu      77295 E=     -391.1900657346 steps=  553 RMS= 0.99948E-03 Markov E=    -389.2436548     t=   304500.3
Qu      77296 E=     -380.1974301627 steps=  433 RMS= 0.83822E-03 Markov E=    -391.1900657     t=   304501.6
Qu      77297 E=     -384.4173278462 steps=  634 RMS= 0.96776E-03 Markov E=    -391.1900657     t=   304504.0
Qu      77298 E=     -385.3090044901 steps=  520 RMS= 0.92223E-03 Markov E=    -391.1900657     t=   304505.7
Qu      77299 E=     -386.0418302017 steps=  580 RMS= 0.92975E-03 Markov E=    -391.1900657     t=   304507.8
Qu      77300 E=     -391.5066955963 steps=  744 RMS= 0.97663E-03 Markov E=    -391.1900657     t=   304510.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      77301 E=     -389.5904977328 steps=  836 RMS= 0.81379E-03 Markov E=    -391.5066956     t=   304514.4
Qu      77302 E=     -380.6981796403 steps=  630 RMS= 0.88077E-03 Markov E=    -391.5066956     t=   304516.7
Qu      77303 E=     -371.4764921804 steps=  840 RMS= 0.99354E-03 Markov E=    -391.5066956     t=   304520.0
Qu      77304 E=     -392.1852858648 steps=  542 RMS= 0.80870E-03 Markov E=    -391.5066956     t=   304521.9
Qu      77305 E=     -384.7628580031 steps=  579 RMS= 0.84095E-03 Markov E=    -392.1852859     t=   304524.0
Qu      77306 E=     -383.8364998931 steps=  562 RMS= 0.78748E-03 Markov E=    -392.1852859     t=   304526.1
Qu      77307 E=     -392.1860331570 steps=  468 RMS= 0.81978E-03 Markov E=    -392.1852859     t=   304527.7
Qu      77308 E=     -385.3944156160 steps=  817 RMS= 0.74964E-03 Markov E=    -392.1860332     t=   304531.2
Qu      77309 E=     -388.1856468094 steps=  478 RMS= 0.99647E-03 Markov E=    -392.1860332     t=   304532.8
Qu      77310 E=     -388.1360871622 steps= 1368 RMS= 0.95287E-03 Markov E=    -392.1860332     t=   304539.3
Qu      77311 E=     -389.1864585638 steps=  573 RMS= 0.90339E-03 Markov E=    -392.1860332     t=   304541.3
Qu      77312 E=     -385.8079523962 steps=  748 RMS= 0.93921E-03 Markov E=    -392.1860332     t=   304544.3
Qu      77313 E=     -366.0827324845 steps=  945 RMS= 0.97033E-03 Markov E=    -392.1860332     t=   304548.3
Qu      77314 E=     -386.3444032765 steps=  801 RMS= 0.83417E-03 Markov E=    -392.1860332     t=   304551.6
Qu      77315 E=     -387.3574253033 steps= 1102 RMS= 0.73035E-03 Markov E=    -392.1860332     t=   304556.5
Qu      77316 E=     -384.4967964832 steps=  738 RMS= 0.91827E-03 Markov E=    -392.1860332     t=   304559.4
Qu      77317 E=     -376.4571248465 steps=  616 RMS= 0.88056E-03 Markov E=    -392.1860332     t=   304561.6
Qu      77318 E=     -387.7781883784 steps=  513 RMS= 0.83738E-03 Markov E=    -392.1860332     t=   304563.4
Qu      77319 E=     -379.6287835298 steps=  723 RMS= 0.70829E-03 Markov E=    -392.1860332     t=   304566.3
Qu      77320 E=     -388.7586010814 steps=  540 RMS= 0.75828E-03 Markov E=    -392.1860332     t=   304568.2
Qu      77321 E=     -388.5074155417 steps=  815 RMS= 0.91949E-03 Markov E=    -392.1860332     t=   304571.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77322  did not converge
Qu      77322 E=   428305.1891420990 steps= 4915 RMS= 0.17610E-02 Markov E=    -392.1860332     t=   304598.0
Qu      77323 E=     -377.4361188022 steps=  777 RMS= 0.94533E-03 Markov E=    -392.1860332     t=   304601.1
WARNING - Quench   77324  did not converge
Qu      77324 E=  1689942.1170106550 steps=10000 RMS= 0.22196     Markov E=    -392.1860332     t=   304656.9
Qu      77325 E=     -389.6183112874 steps=  996 RMS= 0.91578E-03 Markov E=    -392.1860332     t=   304661.2
Qu      77326 E=     -384.2705131627 steps=  594 RMS= 0.92382E-03 Markov E=    -392.1860332     t=   304663.4
Qu      77327 E=     -386.5628023080 steps=  548 RMS= 0.91157E-03 Markov E=    -392.1860332     t=   304665.3
Qu      77328 E=     -379.9608262209 steps=  680 RMS= 0.86140E-03 Markov E=    -392.1860332     t=   304668.1
Qu      77329 E=     -379.8780756050 steps=  640 RMS= 0.95212E-03 Markov E=    -392.1860332     t=   304670.5
Qu      77330 E=     -392.1852932181 steps=  414 RMS= 0.94086E-03 Markov E=    -392.1860332     t=   304671.7
Qu      77331 E=     -380.7511715938 steps=  776 RMS= 0.89034E-03 Markov E=    -392.1852932     t=   304674.8
Qu      77332 E=     -390.7817196148 steps=  732 RMS= 0.98999E-03 Markov E=    -392.1852932     t=   304677.7
Qu      77333 E=     -384.3898841276 steps=  924 RMS= 0.84380E-03 Markov E=    -392.1852932     t=   304681.7
Qu      77334 E=     -372.1330866249 steps=  848 RMS= 0.99300E-03 Markov E=    -392.1852932     t=   304684.9
Qu      77335 E=     -378.6668213715 steps=  831 RMS= 0.47782E-03 Markov E=    -392.1852932     t=   304688.3
Qu      77336 E=     -377.0751581083 steps=  690 RMS= 0.71974E-03 Markov E=    -392.1852932     t=   304691.0
Qu      77337 E=     -375.6409454921 steps=  655 RMS= 0.81556E-03 Markov E=    -392.1852932     t=   304693.5
Qu      77338 E=     -384.2233933070 steps=  761 RMS= 0.82895E-03 Markov E=    -392.1852932     t=   304696.5
Qu      77339 E=     -392.1852756717 steps=  476 RMS= 0.98910E-03 Markov E=    -392.1852932     t=   304698.1
Qu      77340 E=     -380.2459915572 steps=  820 RMS= 0.90357E-03 Markov E=    -392.1852757     t=   304701.4
Qu      77341 E=     -387.6740469939 steps=  631 RMS= 0.62184E-03 Markov E=    -392.1852757     t=   304703.8
Qu      77342 E=     -388.3028948602 steps=  685 RMS= 0.76989E-03 Markov E=    -387.6740470     t=   304706.4
Qu      77343 E=     -390.0430111065 steps=  647 RMS= 0.96117E-03 Markov E=    -388.3028949     t=   304708.9
Qu      77344 E=     -390.7249540800 steps=  815 RMS= 0.95885E-03 Markov E=    -390.0430111     t=   304712.3
newres> Moving current best minimum to position      8 in the AVOID list E=    -407.1484671    
newres> Energy has not improved since step    72343 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      77345 E=     -382.5490382391 steps=  975 RMS= 0.64181E-03 Markov E=    -390.1969771     t=   304718.9
Qu      77346 E=     -382.9061185728 steps=  795 RMS= 0.93526E-03 Markov E=    -390.1969771     t=   304722.2
Qu      77347 E=     -383.5913183721 steps=  798 RMS= 0.85807E-03 Markov E=    -390.1969771     t=   304725.4
Qu      77348 E=     -385.7922930813 steps=  977 RMS= 0.65484E-03 Markov E=    -390.1969771     t=   304729.7
Qu      77349 E=     -393.0297525919 steps=  860 RMS= 0.90842E-03 Markov E=    -390.1969771     t=   304733.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77350  did not converge
Qu      77350 E=     -382.4806978153 steps=  990 RMS=  70.980     Markov E=    -393.0297526     t=   304737.7
Acceptance ratio for previous     50 steps=  0.2857  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      77351 E=     -390.2962213330 steps=  668 RMS= 0.82982E-03 Markov E=    -393.0297526     t=   304740.4
Qu      77352 E=     -393.0297801879 steps=  380 RMS= 0.96563E-03 Markov E=    -393.0297526     t=   304741.5
Qu      77353 E=     -387.2183723285 steps=  670 RMS= 0.90954E-03 Markov E=    -393.0297802     t=   304744.2
Qu      77354 E=     -393.0297765158 steps=  305 RMS= 0.97510E-03 Markov E=    -393.0297802     t=   304745.0
Qu      77355 E=     -389.5824122753 steps=  746 RMS= 0.61928E-03 Markov E=    -393.0297765     t=   304748.1
Qu      77356 E=     -393.0298043216 steps=  576 RMS= 0.67859E-03 Markov E=    -393.0297765     t=   304750.3
Qu      77357 E=     -389.4362159156 steps=  384 RMS= 0.84884E-03 Markov E=    -393.0298043     t=   304751.4
Qu      77358 E=     -393.0297941578 steps=  323 RMS= 0.89396E-03 Markov E=    -393.0298043     t=   304752.3
Qu      77359 E=     1591.9356115817 steps=  942 RMS= 0.69512E-03 Markov E=    -393.0297942     t=   304756.4
Qu      77360 E=     -393.0297624256 steps=  363 RMS= 0.92360E-03 Markov E=    -393.0297942     t=   304757.5
Qu      77361 E=     -385.8855272856 steps=  483 RMS= 0.96466E-03 Markov E=    -393.0297624     t=   304759.1
Qu      77362 E=     -389.8730476870 steps=  783 RMS= 0.91811E-03 Markov E=    -393.0297624     t=   304762.3
Qu      77363 E=     -393.0297738892 steps=  509 RMS= 0.94815E-03 Markov E=    -393.0297624     t=   304764.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77364  did not converge
Qu      77364 E=     -387.7791887510 steps=  994 RMS= 0.16636E-01 Markov E=    -393.0297739     t=   304768.5
Qu      77365 E=     -393.0297694656 steps=  373 RMS= 0.89151E-03 Markov E=    -393.0297739     t=   304769.6
Qu      77366 E=     -377.1264009174 steps=  682 RMS= 0.70499E-03 Markov E=    -393.0297695     t=   304772.3
Qu      77367 E=     -393.0297626704 steps=  454 RMS= 0.94455E-03 Markov E=    -393.0297695     t=   304773.7
Qu      77368 E=     -395.9742769516 steps=  622 RMS= 0.93377E-03 Markov E=    -393.0297627     t=   304776.1
Qu      77369 E=     1592.3647051373 steps=  714 RMS= 0.82105E-03 Markov E=    -395.9742770     t=   304778.9
Qu      77370 E=     -388.9565672688 steps=  533 RMS= 0.99510E-03 Markov E=    -395.9742770     t=   304780.7
Qu      77371 E=     -378.3102724967 steps=  767 RMS= 0.78965E-03 Markov E=    -395.9742770     t=   304783.8
Qu      77372 E=     -391.9742366086 steps= 1026 RMS= 0.50908E-03 Markov E=    -395.9742770     t=   304788.4
Qu      77373 E=     -388.8285914580 steps=  561 RMS= 0.97817E-03 Markov E=    -395.9742770     t=   304790.3
Qu      77374 E=     -388.6317813739 steps=  362 RMS= 0.81696E-03 Markov E=    -395.9742770     t=   304791.4
Qu      77375 E=     -377.5904480535 steps=  566 RMS= 0.93677E-03 Markov E=    -395.9742770     t=   304793.4
Qu      77376 E=     -380.4173217336 steps= 1050 RMS= 0.75524E-03 Markov E=    -395.9742770     t=   304797.9
WARNING - Quench   77377  did not converge
Qu      77377 E=   560857.0908534836 steps=10000 RMS= 0.81945     Markov E=    -395.9742770     t=   304854.1
Qu      77378 E=     -388.9253081149 steps=  475 RMS= 0.79821E-03 Markov E=    -395.9742770     t=   304855.6
Qu      77379 E=     -395.1626017996 steps=  735 RMS= 0.71806E-03 Markov E=    -395.9742770     t=   304858.6
Qu      77380 E=     -395.9742799107 steps=  400 RMS= 0.69635E-03 Markov E=    -395.9742770     t=   304859.8
Qu      77381 E=     -382.2410093724 steps=  558 RMS= 0.95881E-03 Markov E=    -395.9742799     t=   304861.8
Qu      77382 E=     -375.0327675593 steps=  480 RMS= 0.87380E-03 Markov E=    -395.9742799     t=   304863.3
Qu      77383 E=     -390.3835614023 steps=  783 RMS= 0.79452E-03 Markov E=    -395.9742799     t=   304866.5
Qu      77384 E=     -395.9742755637 steps=  540 RMS= 0.97737E-03 Markov E=    -395.9742799     t=   304868.4
Qu      77385 E=     -370.1376578537 steps=  800 RMS= 0.78382E-03 Markov E=    -395.9742756     t=   304871.4
Qu      77386 E=     -395.9742243589 steps=  335 RMS= 0.92676E-03 Markov E=    -395.9742756     t=   304872.3
Qu      77387 E=     -395.9742722360 steps=  396 RMS= 0.90456E-03 Markov E=    -395.9742244     t=   304873.5
Qu      77388 E=     -395.9742747470 steps=  502 RMS= 0.86349E-03 Markov E=    -395.9742722     t=   304875.2
Qu      77389 E=     -387.5830135149 steps=  722 RMS= 0.98251E-03 Markov E=    -395.9742747     t=   304878.0
Qu      77390 E=     -382.9377088082 steps=  762 RMS= 0.82751E-03 Markov E=    -395.9742747     t=   304881.0
Qu      77391 E=     -385.9766383333 steps=  608 RMS= 0.70103E-03 Markov E=    -395.9742747     t=   304883.3
Qu      77392 E=     -389.4489094296 steps=  553 RMS= 0.87698E-03 Markov E=    -395.9742747     t=   304885.3
Qu      77393 E=     -395.9742018332 steps=  379 RMS= 0.96862E-03 Markov E=    -395.9742747     t=   304886.4
Qu      77394 E=     -385.8481997909 steps=  430 RMS= 0.97324E-03 Markov E=    -395.9742018     t=   304887.7
Qu      77395 E=     -395.9742853729 steps=  581 RMS= 0.63578E-03 Markov E=    -395.9742018     t=   304889.8
Qu      77396 E=     -377.3695397549 steps=  568 RMS= 0.86563E-03 Markov E=    -395.9742854     t=   304891.9
Qu      77397 E=     -391.0162413355 steps=  610 RMS= 0.91964E-03 Markov E=    -395.9742854     t=   304894.1
Qu      77398 E=     -391.2499117642 steps=  561 RMS= 0.99731E-03 Markov E=    -395.9742854     t=   304896.2
Qu      77399 E=     -380.1834395372 steps=  498 RMS= 0.94897E-03 Markov E=    -395.9742854     t=   304897.9
Qu      77400 E=     -388.0735310931 steps=  528 RMS= 0.95557E-03 Markov E=    -395.9742854     t=   304899.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      77401 E=     -385.9766509789 steps=  815 RMS= 0.61224E-03 Markov E=    -395.9742854     t=   304903.2
Qu      77402 E=     -392.7289576251 steps=  712 RMS= 0.88186E-03 Markov E=    -395.9742854     t=   304906.1
Qu      77403 E=     -388.9598825317 steps=  912 RMS= 0.82677E-03 Markov E=    -395.9742854     t=   304910.1
Qu      77404 E=     -395.9742849255 steps=  564 RMS= 0.91281E-03 Markov E=    -395.9742854     t=   304912.2
Qu      77405 E=     -390.5695481761 steps=  453 RMS= 0.94364E-03 Markov E=    -395.9742849     t=   304913.7
Qu      77406 E=     2098.8305709954 steps=  825 RMS= 0.89381E-03 Markov E=    -395.9742849     t=   304917.2
Qu      77407 E=     -388.8490191303 steps=  662 RMS= 0.56436E-03 Markov E=    -395.9742849     t=   304919.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77408  did not converge
Qu      77408 E=   402743.0612844983 steps= 4344 RMS= 0.13728E-01 Markov E=    -395.9742849     t=   304943.2
Qu      77409 E=     -379.7001016277 steps= 1047 RMS= 0.97250E-03 Markov E=    -395.9742849     t=   304947.7
Qu      77410 E=     -392.0087207944 steps=  735 RMS= 0.90309E-03 Markov E=    -395.9742849     t=   304950.6
Qu      77411 E=     2105.4874794485 steps=  684 RMS= 0.98341E-03 Markov E=    -395.9742849     t=   304953.3
Qu      77412 E=     -388.7415771819 steps=  490 RMS= 0.97525E-03 Markov E=    -395.9742849     t=   304954.9
Qu      77413 E=     -384.6858924711 steps=  789 RMS= 0.92772E-03 Markov E=    -395.9742849     t=   304958.1
Qu      77414 E=     -389.6512228259 steps=  746 RMS= 0.88155E-03 Markov E=    -395.9742849     t=   304961.1
Qu      77415 E=     -380.8630271518 steps=  890 RMS= 0.87236E-03 Markov E=    -395.9742849     t=   304964.9
WARNING - Quench   77416  did not converge
Qu      77416 E=  1013007.7583950220 steps=10000 RMS= 0.56835     Markov E=    -395.9742849     t=   305020.3
Qu      77417 E=     -394.5186965518 steps=  475 RMS= 0.94755E-03 Markov E=    -395.9742849     t=   305021.8
Qu      77418 E=     -388.6791870384 steps=  453 RMS= 0.80216E-03 Markov E=    -394.5186966     t=   305023.3
Qu      77419 E=     -388.2553287724 steps=  633 RMS= 0.93903E-03 Markov E=    -394.5186966     t=   305025.8
Qu      77420 E=     -394.5188087041 steps=  482 RMS= 0.90640E-03 Markov E=    -394.5186966     t=   305027.4
Qu      77421 E=     -393.5229473457 steps=  454 RMS= 0.84060E-03 Markov E=    -394.5188087     t=   305028.8
Qu      77422 E=     -376.5888946135 steps=  757 RMS= 0.86363E-03 Markov E=    -394.5188087     t=   305031.8
Qu      77423 E=     2092.3620516359 steps=  725 RMS= 0.89499E-03 Markov E=    -394.5188087     t=   305034.7
Qu      77424 E=     -394.5196718085 steps=  858 RMS= 0.64789E-03 Markov E=    -394.5188087     t=   305038.2
Qu      77425 E=     -394.5187500398 steps=  365 RMS= 0.85976E-03 Markov E=    -394.5196718     t=   305039.2
Qu      77426 E=     -394.5187459329 steps=  399 RMS= 0.76880E-03 Markov E=    -394.5187500     t=   305040.4
Qu      77427 E=     -390.0241875455 steps=  532 RMS= 0.92110E-03 Markov E=    -394.5187459     t=   305042.2
Qu      77428 E=     -386.3290743636 steps=  968 RMS= 0.89411E-03 Markov E=    -394.5187459     t=   305046.5
Qu      77429 E=     -394.5187536604 steps=  633 RMS= 0.98731E-03 Markov E=    -394.5187459     t=   305048.9
Qu      77430 E=     -384.4086502378 steps=  548 RMS= 0.90487E-03 Markov E=    -394.5187537     t=   305050.8
Qu      77431 E=     -394.3805592426 steps=  710 RMS= 0.65505E-03 Markov E=    -394.5187537     t=   305053.6
Qu      77432 E=     -387.8557557852 steps=  531 RMS= 0.99598E-03 Markov E=    -394.3805592     t=   305055.5
Qu      77433 E=     -389.2831339916 steps=  468 RMS= 0.91030E-03 Markov E=    -394.3805592     t=   305056.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77434  did not converge
Qu      77434 E=   609117.4656708663 steps= 9592 RMS= 0.50077E-02 Markov E=    -394.3805592     t=   305112.3
Qu      77435 E=     -390.3025089975 steps=  674 RMS= 0.82538E-03 Markov E=    -394.3805592     t=   305115.0
Qu      77436 E=     -389.0942620202 steps=  603 RMS= 0.99505E-03 Markov E=    -394.3805592     t=   305117.2
Qu      77437 E=     -375.1278385251 steps= 1209 RMS= 0.68531E-03 Markov E=    -394.3805592     t=   305122.4
Qu      77438 E=     -390.4377944380 steps=  575 RMS= 0.63439E-03 Markov E=    -394.3805592     t=   305124.4
Qu      77439 E=     -392.5004680019 steps=  827 RMS= 0.54980E-03 Markov E=    -394.3805592     t=   305127.9
Qu      77440 E=     -389.2831058762 steps=  547 RMS= 0.86320E-03 Markov E=    -394.3805592     t=   305129.8
Qu      77441 E=     -386.1436134317 steps=  454 RMS= 0.86896E-03 Markov E=    -394.3805592     t=   305131.3
Qu      77442 E=     -390.9097989832 steps=  683 RMS= 0.54603E-03 Markov E=    -394.3805592     t=   305134.0
Qu      77443 E=     -377.5826904959 steps=  662 RMS= 0.81443E-03 Markov E=    -394.3805592     t=   305136.5
Qu      77444 E=     -380.2641472566 steps=  805 RMS= 0.86466E-03 Markov E=    -394.3805592     t=   305139.7
Qu      77445 E=     -371.3072007103 steps= 1227 RMS= 0.87780E-03 Markov E=    -394.3805592     t=   305145.5
Qu      77446 E=     -389.2830809579 steps=  659 RMS= 0.72023E-03 Markov E=    -394.3805592     t=   305148.0
Qu      77447 E=     -394.3807432559 steps=  445 RMS= 0.73884E-03 Markov E=    -394.3805592     t=   305149.4
Qu      77448 E=     -374.4208509379 steps=  775 RMS= 0.83628E-03 Markov E=    -394.3807433     t=   305152.5
Qu      77449 E=     2103.2650799929 steps=  656 RMS= 0.89644E-03 Markov E=    -394.3807433     t=   305155.1
Qu      77450 E=     -389.0942942073 steps=  570 RMS= 0.80565E-03 Markov E=    -394.3807433     t=   305157.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      77451 E=     -389.2831367307 steps=  509 RMS= 0.75365E-03 Markov E=    -394.3807433     t=   305158.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77452  did not converge
Qu      77452 E=     1397.6747000572 steps=  117 RMS=  13972.     Markov E=    -394.3807433     t=   305159.8
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      77453 E=     -381.5294387558 steps=  825 RMS= 0.75595E-03 Markov E=    -394.3807433     t=   305163.3
Qu      77454 E=     -384.3993838256 steps=  607 RMS= 0.95061E-03 Markov E=    -394.3807433     t=   305165.6
Qu      77455 E=     -389.2831153761 steps=  445 RMS= 0.83111E-03 Markov E=    -394.3807433     t=   305167.0
Qu      77456 E=     -388.6133773305 steps= 1210 RMS= 0.93888E-03 Markov E=    -394.3807433     t=   305172.6
Qu      77457 E=     -390.5069808520 steps=  477 RMS= 0.96086E-03 Markov E=    -394.3807433     t=   305174.1
Qu      77458 E=     -386.3366836846 steps= 1206 RMS= 0.74542E-03 Markov E=    -394.3807433     t=   305179.6
Qu      77459 E=     -390.4386663485 steps=  514 RMS= 0.90020E-03 Markov E=    -394.3807433     t=   305181.3
Qu      77460 E=     -388.8648928320 steps=  901 RMS= 0.84764E-03 Markov E=    -390.4386663     t=   305185.0
Qu      77461 E=     -387.9362541251 steps=  756 RMS= 0.67004E-03 Markov E=    -388.8648928     t=   305188.1
Qu      77462 E=     -387.5471775392 steps=  919 RMS= 0.83959E-03 Markov E=    -388.8648928     t=   305191.9
Qu      77463 E=     -387.5471343227 steps=  655 RMS= 0.96530E-03 Markov E=    -387.5471775     t=   305194.3
Qu      77464 E=     -377.6638868494 steps=  510 RMS= 0.69551E-03 Markov E=    -387.5471343     t=   305196.1
Qu      77465 E=     -387.5469399894 steps=  444 RMS= 0.69133E-03 Markov E=    -387.5471343     t=   305197.5
Qu      77466 E=     -387.5469222241 steps=  485 RMS= 0.98935E-03 Markov E=    -387.5469400     t=   305199.1
Qu      77467 E=     -387.4111234783 steps=  733 RMS= 0.77402E-03 Markov E=    -387.5469222     t=   305202.0
Qu      77468 E=     -387.4108628196 steps=  587 RMS= 0.92392E-03 Markov E=    -387.4111235     t=   305204.2
Qu      77469 E=     -381.0513316180 steps=  776 RMS= 0.98709E-03 Markov E=    -387.4108628     t=   305207.4
Qu      77470 E=     -387.4110484245 steps=  545 RMS= 0.90383E-03 Markov E=    -387.4108628     t=   305209.3
Qu      77471 E=     -387.4108268759 steps=  446 RMS= 0.94191E-03 Markov E=    -387.4110484     t=   305210.7
Qu      77472 E=     -382.0751022582 steps=  758 RMS= 0.88331E-03 Markov E=    -387.4108269     t=   305213.9
Qu      77473 E=     -388.3418162260 steps=  802 RMS= 0.93431E-03 Markov E=    -387.4108269     t=   305217.1
Qu      77474 E=     -383.0274179777 steps=  725 RMS= 0.74741E-03 Markov E=    -388.3418162     t=   305220.1
Qu      77475 E=     -387.5290401295 steps=  754 RMS= 0.69584E-03 Markov E=    -388.3418162     t=   305223.1
Qu      77476 E=     -384.2526624802 steps=  815 RMS= 0.93170E-03 Markov E=    -388.3418162     t=   305226.5
Qu      77477 E=     -388.4055799478 steps=  566 RMS= 0.93158E-03 Markov E=    -388.3418162     t=   305228.5
Qu      77478 E=     -385.5740849010 steps=  753 RMS= 0.57973E-03 Markov E=    -388.4055799     t=   305231.6
Qu      77479 E=     -386.8758255686 steps=  488 RMS= 0.79262E-03 Markov E=    -388.4055799     t=   305233.2
Qu      77480 E=     -388.4054905190 steps=  491 RMS= 0.98247E-03 Markov E=    -388.4055799     t=   305234.8
WARNING - Quench   77481  did not converge
Qu      77481 E=   970956.6694727243 steps=10000 RMS= 0.45513     Markov E=    -388.4054905     t=   305290.1
Qu      77482 E=     -388.7386848473 steps=  869 RMS= 0.88120E-03 Markov E=    -388.4054905     t=   305293.9
Qu      77483 E=     -392.9837279286 steps=  637 RMS= 0.74614E-03 Markov E=    -388.7386848     t=   305296.4
WARNING - Quench   77484  did not converge
Qu      77484 E=   429918.6667107806 steps=10000 RMS= 0.15095     Markov E=    -392.9837279     t=   305351.7
Qu      77485 E=     -386.3345796333 steps=  768 RMS= 0.91012E-03 Markov E=    -392.9837279     t=   305354.8
Qu      77486 E=     -392.9827725957 steps=  443 RMS= 0.99711E-03 Markov E=    -392.9837279     t=   305356.2
Qu      77487 E=     -378.0187428984 steps=  764 RMS= 0.95558E-03 Markov E=    -392.9827726     t=   305359.2
Qu      77488 E=     -389.6145544785 steps=  599 RMS= 0.96800E-03 Markov E=    -392.9827726     t=   305361.5
Qu      77489 E=     -392.9837132875 steps=  481 RMS= 0.94550E-03 Markov E=    -392.9827726     t=   305363.1
Qu      77490 E=     -392.9837440844 steps=  472 RMS= 0.90631E-03 Markov E=    -392.9837133     t=   305364.7
Qu      77491 E=     -378.1783322935 steps=  626 RMS= 0.80190E-03 Markov E=    -392.9837441     t=   305367.2
Qu      77492 E=     -391.0920995630 steps=  543 RMS= 0.60045E-03 Markov E=    -392.9837441     t=   305369.1
Qu      77493 E=     -392.8053652741 steps=  689 RMS= 0.95328E-03 Markov E=    -391.0920996     t=   305371.8
Qu      77494 E=     -385.6758813378 steps=  636 RMS= 0.86396E-03 Markov E=    -392.8053653     t=   305374.2
Qu      77495 E=     -392.8054810070 steps=  462 RMS= 0.76543E-03 Markov E=    -392.8053653     t=   305375.7
Qu      77496 E=     -392.2760162184 steps=  785 RMS= 0.75767E-03 Markov E=    -392.8054810     t=   305378.9
Qu      77497 E=     -388.6178259700 steps=  910 RMS= 0.94336E-03 Markov E=    -392.8054810     t=   305382.8
Qu      77498 E=     -391.5167505398 steps=  765 RMS= 0.75576E-03 Markov E=    -392.8054810     t=   305385.8
Qu      77499 E=     -391.5166864659 steps=  569 RMS= 0.80038E-03 Markov E=    -391.5167505     t=   305387.8
Qu      77500 E=     -392.4093170541 steps=  934 RMS= 0.94672E-03 Markov E=    -391.5166865     t=   305391.7
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      77501 E=     -388.5260860191 steps=  509 RMS= 0.91777E-03 Markov E=    -392.4093171     t=   305393.5
Qu      77502 E=     -392.0468361864 steps=  412 RMS= 0.81750E-03 Markov E=    -392.4093171     t=   305394.8
Qu      77503 E=     -392.5086158049 steps=  424 RMS= 0.87719E-03 Markov E=    -392.0468362     t=   305396.0
Qu      77504 E=     -387.1923663811 steps=  735 RMS= 0.78051E-03 Markov E=    -392.5086158     t=   305398.9
Qu      77505 E=     -392.8505370205 steps=  545 RMS= 0.92054E-03 Markov E=    -392.5086158     t=   305400.8
Qu      77506 E=     -393.1327248353 steps=  874 RMS= 0.93289E-03 Markov E=    -392.8505370     t=   305404.5
Qu      77507 E=     -362.5456067514 steps=  743 RMS= 0.91024E-03 Markov E=    -393.1327248     t=   305407.3
Qu      77508 E=     -393.1320411538 steps=  401 RMS= 0.90242E-03 Markov E=    -393.1327248     t=   305408.5
Qu      77509 E=     2939.3510184612 steps=  653 RMS= 0.94452E-03 Markov E=    -393.1320412     t=   305411.0
Qu      77510 E=     -393.1320174744 steps=  755 RMS= 0.77394E-03 Markov E=    -393.1320412     t=   305414.1
Qu      77511 E=     -382.8012589241 steps=  798 RMS= 0.92437E-03 Markov E=    -393.1320175     t=   305417.3
Qu      77512 E=     -393.1546245951 steps=  781 RMS= 0.61301E-03 Markov E=    -393.1320175     t=   305420.4
Qu      77513 E=     -393.1320475508 steps=  354 RMS= 0.84377E-03 Markov E=    -393.1546246     t=   305421.4
Qu      77514 E=     -393.1377444063 steps=  662 RMS= 0.78068E-03 Markov E=    -393.1320476     t=   305424.0
Qu      77515 E=     -382.8007275184 steps=  716 RMS= 0.64397E-03 Markov E=    -393.1377444     t=   305426.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77516  did not converge
Qu      77516 E=   419772.9221798815 steps= 7988 RMS= 0.63588E-02 Markov E=    -393.1377444     t=   305469.8
Qu      77517 E=     -395.5983811952 steps=  465 RMS= 0.90273E-03 Markov E=    -393.1377444     t=   305471.3
Qu      77518 E=     -377.9100214384 steps=  878 RMS= 0.88569E-03 Markov E=    -395.5983812     t=   305474.8
Qu      77519 E=     -386.2498483622 steps=  703 RMS= 0.80760E-03 Markov E=    -395.5983812     t=   305477.6
Qu      77520 E=     -396.7808383777 steps=  583 RMS= 0.95526E-03 Markov E=    -395.5983812     t=   305479.7
Qu      77521 E=     -389.0595733383 steps=  622 RMS= 0.89742E-03 Markov E=    -396.7808384     t=   305482.0
Qu      77522 E=     -392.9356946421 steps=  714 RMS= 0.85895E-03 Markov E=    -396.7808384     t=   305484.8
Qu      77523 E=     -390.0252605585 steps=  477 RMS= 0.98154E-03 Markov E=    -396.7808384     t=   305486.4
Qu      77524 E=     -385.1246849246 steps=  788 RMS= 0.85116E-03 Markov E=    -396.7808384     t=   305489.6
Qu      77525 E=     -396.7839543427 steps=  683 RMS= 0.90816E-03 Markov E=    -396.7808384     t=   305492.3
Qu      77526 E=     -396.7808195989 steps=  340 RMS= 0.94923E-03 Markov E=    -396.7839543     t=   305493.2
Qu      77527 E=     -396.7809895922 steps=  640 RMS= 0.84944E-03 Markov E=    -396.7808196     t=   305495.6
WARNING - Quench   77528  did not converge
Qu      77528 E=   969212.3945262732 steps=10000 RMS=  8.6083     Markov E=    -396.7809896     t=   305549.0
Qu      77529 E=     -397.8071397425 steps=  503 RMS= 0.78273E-03 Markov E=    -396.7809896     t=   305550.7
Qu      77530 E=     -373.0647822193 steps=  884 RMS= 0.82961E-03 Markov E=    -397.8071397     t=   305554.4
Qu      77531 E=     -396.9600981035 steps=  670 RMS= 0.90162E-03 Markov E=    -397.8071397     t=   305557.0
Qu      77532 E=     -388.3718364852 steps=  450 RMS= 0.80973E-03 Markov E=    -396.9600981     t=   305558.4
Qu      77533 E=     -390.6213239839 steps=  509 RMS= 0.70559E-03 Markov E=    -396.9600981     t=   305560.1
Qu      77534 E=     -392.8901711960 steps=  809 RMS= 0.94027E-03 Markov E=    -396.9600981     t=   305563.4
Qu      77535 E=     -387.0958641712 steps=  724 RMS= 0.98128E-03 Markov E=    -396.9600981     t=   305566.3
Qu      77536 E=     -393.3305600258 steps=  771 RMS= 0.51236E-03 Markov E=    -396.9600981     t=   305569.4
Qu      77537 E=     -394.0054545417 steps=  431 RMS= 0.83048E-03 Markov E=    -396.9600981     t=   305570.7
Qu      77538 E=     -397.4144446999 steps=  720 RMS= 0.73018E-03 Markov E=    -396.9600981     t=   305573.5
Qu      77539 E=     -397.3104161987 steps=  766 RMS= 0.96848E-03 Markov E=    -397.4144447     t=   305576.7
Qu      77540 E=     -393.0829952194 steps=  785 RMS= 0.77621E-03 Markov E=    -397.3104162     t=   305580.0
Qu      77541 E=     -397.3105170279 steps=  378 RMS= 0.96562E-03 Markov E=    -397.3104162     t=   305581.1
Qu      77542 E=     -396.9601067149 steps=  463 RMS= 0.90963E-03 Markov E=    -397.3105170     t=   305582.6
Qu      77543 E=     -397.3130148571 steps=  472 RMS= 0.99771E-03 Markov E=    -396.9601067     t=   305584.1
Qu      77544 E=     -391.8455566126 steps=  817 RMS= 0.86937E-03 Markov E=    -397.3130149     t=   305587.5
Qu      77545 E=     -389.6686198739 steps=  591 RMS= 0.89639E-03 Markov E=    -397.3130149     t=   305589.6
Qu      77546 E=     -397.3105094551 steps=  433 RMS= 0.92547E-03 Markov E=    -397.3130149     t=   305591.0
Qu      77547 E=     -397.3461522526 steps=  768 RMS= 0.85122E-03 Markov E=    -397.3105095     t=   305594.1
Qu      77548 E=     -397.3105274166 steps=  669 RMS= 0.88328E-03 Markov E=    -397.3461523     t=   305596.7
Qu      77549 E=     -389.9976884061 steps=  717 RMS= 0.94990E-03 Markov E=    -397.3105274     t=   305599.5
Qu      77550 E=     -397.2573888010 steps=  425 RMS= 0.76497E-03 Markov E=    -397.3105274     t=   305600.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      77551 E=     -395.4299058535 steps=  794 RMS= 0.60797E-03 Markov E=    -397.2573888     t=   305604.2
Qu      77552 E=     -396.6133487387 steps=  458 RMS= 0.87548E-03 Markov E=    -395.4299059     t=   305605.7
Qu      77553 E=     -387.2305814336 steps=  651 RMS= 0.83351E-03 Markov E=    -396.6133487     t=   305608.2
Qu      77554 E=     -383.7500539714 steps=  811 RMS= 0.94792E-03 Markov E=    -396.6133487     t=   305611.4
Qu      77555 E=     -388.2478953157 steps=  604 RMS= 0.83869E-03 Markov E=    -396.6133487     t=   305613.6
Qu      77556 E=     -396.6133555855 steps=  508 RMS= 0.78306E-03 Markov E=    -396.6133487     t=   305615.3
Qu      77557 E=     -396.4735623648 steps=  737 RMS= 0.81678E-03 Markov E=    -396.6133556     t=   305618.3
Qu      77558 E=     -396.6133481754 steps=  431 RMS= 0.78940E-03 Markov E=    -396.6133556     t=   305619.6
Qu      77559 E=     -378.7880287274 steps=  862 RMS= 0.97060E-03 Markov E=    -396.6133482     t=   305623.1
Qu      77560 E=     -391.3651557900 steps=  728 RMS= 0.85213E-03 Markov E=    -396.6133482     t=   305625.9
Qu      77561 E=     -384.9442033234 steps=  733 RMS= 0.76468E-03 Markov E=    -396.6133482     t=   305628.7
Qu      77562 E=     -390.0117686652 steps=  749 RMS= 0.93695E-03 Markov E=    -396.6133482     t=   305631.7
Qu      77563 E=     -387.0478072876 steps=  786 RMS= 0.97047E-03 Markov E=    -396.6133482     t=   305634.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77564  did not converge
Qu      77564 E=   419041.9335943648 steps= 8803 RMS= 0.59903E-02 Markov E=    -396.6133482     t=   305680.2
Qu      77565 E=     -396.6133401972 steps=  451 RMS= 0.83336E-03 Markov E=    -396.6133482     t=   305681.6
Qu      77566 E=     -396.4735160676 steps=  774 RMS= 0.91802E-03 Markov E=    -396.6133402     t=   305684.8
Qu      77567 E=     -396.6133271468 steps=  509 RMS= 0.88422E-03 Markov E=    -396.4735161     t=   305686.6
Qu      77568 E=     -396.5240436499 steps=  483 RMS= 0.95649E-03 Markov E=    -396.6133271     t=   305688.2
Qu      77569 E=     -389.6772487379 steps=  628 RMS= 0.99217E-03 Markov E=    -396.5240436     t=   305690.6
Qu      77570 E=     -396.6133591830 steps=  577 RMS= 0.97923E-03 Markov E=    -396.5240436     t=   305692.7
Qu      77571 E=     -396.5240277125 steps=  472 RMS= 0.93589E-03 Markov E=    -396.6133592     t=   305694.2
Qu      77572 E=     -386.8648186805 steps=  747 RMS= 0.88381E-03 Markov E=    -396.5240277     t=   305697.2
Qu      77573 E=     -395.2970305203 steps=  609 RMS= 0.91142E-03 Markov E=    -396.5240277     t=   305699.4
Qu      77574 E=     -387.2298595121 steps=  723 RMS= 0.50156E-03 Markov E=    -395.2970305     t=   305702.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77575  did not converge
Qu      77575 E=   559839.4722265139 steps=  307 RMS=  229.67     Markov E=    -395.2970305     t=   305704.0
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      77576 E=     -395.3186778818 steps=  509 RMS= 0.99492E-03 Markov E=    -395.2970305     t=   305705.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77577  did not converge
Qu      77577 E=  1070594.0813496610 steps= 5276 RMS= 0.72004E-02 Markov E=    -395.3186779     t=   305734.4
Qu      77578 E=     -395.2461840537 steps=  638 RMS= 0.82454E-03 Markov E=    -395.3186779     t=   305736.8
Qu      77579 E=     -396.7530533746 steps=  506 RMS= 0.95425E-03 Markov E=    -395.2461841     t=   305738.5
Qu      77580 E=     -385.7310568480 steps=  801 RMS= 0.81915E-03 Markov E=    -396.7530534     t=   305741.7
Qu      77581 E=     -388.6376906593 steps=  512 RMS= 0.92070E-03 Markov E=    -396.7530534     t=   305743.4
Qu      77582 E=     -390.3476845898 steps=  537 RMS= 0.99087E-03 Markov E=    -396.7530534     t=   305745.3
Qu      77583 E=     -391.7293412964 steps=  428 RMS= 0.85580E-03 Markov E=    -396.7530534     t=   305746.6
Qu      77584 E=     -393.5849742570 steps=  515 RMS= 0.99927E-03 Markov E=    -396.7530534     t=   305748.3
Qu      77585 E=     -397.2021121264 steps=  641 RMS= 0.75233E-03 Markov E=    -396.7530534     t=   305750.7
Qu      77586 E=     -397.2021151932 steps=  575 RMS= 0.90585E-03 Markov E=    -397.2021121     t=   305752.8
Qu      77587 E=     -390.5724028365 steps=  655 RMS= 0.97128E-03 Markov E=    -397.2021152     t=   305755.2
Qu      77588 E=     -389.3535786555 steps=  631 RMS= 0.85287E-03 Markov E=    -397.2021152     t=   305757.6
Qu      77589 E=     -397.2021150525 steps=  634 RMS= 0.99545E-03 Markov E=    -397.2021152     t=   305760.0
WARNING - Quench   77590  did not converge
Qu      77590 E=   557896.2973736993 steps=10000 RMS= 0.26814     Markov E=    -397.2021151     t=   305814.5
Qu      77591 E=     -397.2021107640 steps=  518 RMS= 0.94280E-03 Markov E=    -397.2021151     t=   305816.2
Qu      77592 E=     -388.4873655206 steps=  768 RMS= 0.86942E-03 Markov E=    -397.2021108     t=   305819.3
Qu      77593 E=     -397.2021019566 steps=  656 RMS= 0.90003E-03 Markov E=    -397.2021108     t=   305821.8
Qu      77594 E=     -376.2185388362 steps=  674 RMS= 0.62093E-03 Markov E=    -397.2021020     t=   305824.3
Qu      77595 E=     -397.2021071637 steps=  309 RMS= 0.92841E-03 Markov E=    -397.2021020     t=   305825.1
Qu      77596 E=     -390.3477187064 steps=  506 RMS= 0.95487E-03 Markov E=    -397.2021072     t=   305826.8
Qu      77597 E=     -396.7530513843 steps=  490 RMS= 0.86779E-03 Markov E=    -397.2021072     t=   305828.4
Qu      77598 E=     -390.3477008427 steps=  498 RMS= 0.87983E-03 Markov E=    -396.7530514     t=   305830.1
Qu      77599 E=     -384.3489639272 steps=  503 RMS= 0.98422E-03 Markov E=    -396.7530514     t=   305831.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77600  did not converge
Qu      77600 E=   429917.0272050974 steps= 8186 RMS= 0.83711E-02 Markov E=    -396.7530514     t=   305875.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      77601 E=     -394.1433735491 steps=  722 RMS= 0.83163E-03 Markov E=    -396.7530514     t=   305878.4
Qu      77602 E=     -385.0271231173 steps=  675 RMS= 0.69460E-03 Markov E=    -396.7530514     t=   305881.0
Qu      77603 E=     -385.0285829685 steps=  602 RMS= 0.97958E-03 Markov E=    -385.0271231     t=   305883.2
Qu      77604 E=     -389.9165625655 steps=  765 RMS= 0.93508E-03 Markov E=    -385.0285830     t=   305886.2
Qu      77605 E=     -389.6677745306 steps=  574 RMS= 0.91410E-03 Markov E=    -389.9165626     t=   305888.3
Qu      77606 E=     -388.3590418324 steps=  448 RMS= 0.97275E-03 Markov E=    -389.6677745     t=   305889.6
Qu      77607 E=     -382.3183077388 steps=  447 RMS= 0.87496E-03 Markov E=    -388.3590418     t=   305891.0
Qu      77608 E=     -390.6776512530 steps=  762 RMS= 0.74508E-03 Markov E=    -388.3590418     t=   305894.0
Qu      77609 E=     -375.2300557615 steps=  584 RMS= 0.64424E-03 Markov E=    -390.6776513     t=   305896.0
WARNING - Quench   77610  did not converge
Qu      77610 E=  1003977.7888490340 steps=10000 RMS=  4.2256     Markov E=    -390.6776513     t=   305949.0
Qu      77611 E=     -390.5531224639 steps=  493 RMS= 0.98327E-03 Markov E=    -390.6776513     t=   305950.7
Qu      77612 E=     -390.6832576946 steps=  755 RMS= 0.83575E-03 Markov E=    -390.5531225     t=   305953.6
Qu      77613 E=     -390.5531541857 steps=  482 RMS= 0.97782E-03 Markov E=    -390.6832577     t=   305955.2
Qu      77614 E=     -380.6325074558 steps= 1035 RMS= 0.91850E-03 Markov E=    -390.5531542     t=   305959.7
Qu      77615 E=     -390.5680541289 steps=  675 RMS= 0.97710E-03 Markov E=    -390.5531542     t=   305962.2
Qu      77616 E=     -390.5530782292 steps=  424 RMS= 0.78104E-03 Markov E=    -390.5680541     t=   305963.5
Qu      77617 E=     -380.3317116305 steps=  688 RMS= 0.75770E-03 Markov E=    -390.5530782     t=   305966.2
Qu      77618 E=     -391.5089579942 steps=  983 RMS= 0.99406E-03 Markov E=    -390.5530782     t=   305970.3
Qu      77619 E=     -391.6904316346 steps=  776 RMS= 0.92092E-03 Markov E=    -391.5089580     t=   305973.4
Qu      77620 E=     -384.4892283548 steps=  831 RMS= 0.81876E-03 Markov E=    -391.6904316     t=   305976.8
Qu      77621 E=     -390.4748471994 steps=  739 RMS= 0.74987E-03 Markov E=    -391.6904316     t=   305979.7
Qu      77622 E=     -391.6738859188 steps=  654 RMS= 0.81408E-03 Markov E=    -391.6904316     t=   305982.2
Qu      77623 E=     -391.4619441733 steps=  445 RMS= 0.96243E-03 Markov E=    -391.6738859     t=   305983.6
Qu      77624 E=     -393.6286938613 steps=  858 RMS= 0.95259E-03 Markov E=    -391.6738859     t=   305987.2
Qu      77625 E=     -388.2493367257 steps=  893 RMS= 0.78581E-03 Markov E=    -393.6286939     t=   305991.1
Qu      77626 E=     -391.6912898705 steps=  844 RMS= 0.92168E-03 Markov E=    -393.6286939     t=   305994.5
Qu      77627 E=     -384.9193798183 steps=  969 RMS= 0.63198E-03 Markov E=    -393.6286939     t=   305998.7
Qu      77628 E=     -391.6739111779 steps=  556 RMS= 0.85665E-03 Markov E=    -393.6286939     t=   306000.7
Qu      77629 E=     -378.4776671555 steps= 1068 RMS= 0.61388E-03 Markov E=    -393.6286939     t=   306005.3
Qu      77630 E=     -387.5969643343 steps=  894 RMS= 0.96795E-03 Markov E=    -393.6286939     t=   306009.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77631  did not converge
Qu      77631 E=     -386.5861196950 steps=  989 RMS= 0.53870E-01 Markov E=    -393.6286939     t=   306013.5
Qu      77632 E=     -388.0393808767 steps= 1166 RMS= 0.88294E-03 Markov E=    -393.6286939     t=   306018.8
Qu      77633 E=     -384.3471514872 steps=  739 RMS= 0.81639E-03 Markov E=    -393.6286939     t=   306021.8
Qu      77634 E=     -388.2496718104 steps=  592 RMS= 0.79609E-03 Markov E=    -393.6286939     t=   306024.0
WARNING - Quench   77635  did not converge
Qu      77635 E=  1771311.2063910030 steps=10000 RMS=  7.6390     Markov E=    -393.6286939     t=   306078.0
WARNING - Quench   77636  did not converge
Qu      77636 E=  1075041.3992800190 steps=10000 RMS=  3.6916     Markov E=    -393.6286939     t=   306130.9
Qu      77637 E=     -381.8376506274 steps=  483 RMS= 0.77445E-03 Markov E=    -393.6286939     t=   306132.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77638  did not converge
Qu      77638 E=     -376.6219039903 steps=  990 RMS= 0.23863E-01 Markov E=    -393.6286939     t=   306136.1
Qu      77639 E=     -390.5026434158 steps=  684 RMS= 0.81660E-03 Markov E=    -393.6286939     t=   306138.4
Qu      77640 E=     -384.2651681319 steps=  766 RMS= 0.85376E-03 Markov E=    -393.6286939     t=   306141.0
Qu      77641 E=     -378.3761189397 steps=  765 RMS= 0.83535E-03 Markov E=    -393.6286939     t=   306143.6
Qu      77642 E=     -392.3031070532 steps=  451 RMS= 0.91333E-03 Markov E=    -393.6286939     t=   306144.9
Qu      77643 E=     -384.2161907911 steps=  472 RMS= 0.98570E-03 Markov E=    -393.6286939     t=   306146.2
Qu      77644 E=     -393.6285743742 steps=  317 RMS= 0.73132E-03 Markov E=    -393.6286939     t=   306146.9
Qu      77645 E=     -393.6285918434 steps= 1022 RMS= 0.95160E-03 Markov E=    -393.6285744     t=   306150.7
Qu      77646 E=     -391.8227001055 steps=  819 RMS= 0.62116E-03 Markov E=    -393.6285918     t=   306153.5
Qu      77647 E=     -372.0873191192 steps=  805 RMS= 0.63446E-03 Markov E=    -393.6285918     t=   306156.3
Qu      77648 E=     -391.6738381859 steps=  711 RMS= 0.97001E-03 Markov E=    -393.6285918     t=   306158.6
Qu      77649 E=     -388.8825186491 steps=  500 RMS= 0.79184E-03 Markov E=    -391.6738382     t=   306160.1
Qu      77650 E=     -386.0358652752 steps=  661 RMS= 0.66196E-03 Markov E=    -388.8825186     t=   306162.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      77651 E=     -385.9333907274 steps=  681 RMS= 0.72968E-03 Markov E=    -386.0358653     t=   306164.3
Qu      77652 E=     -387.8142507169 steps=  759 RMS= 0.97721E-03 Markov E=    -385.9333907     t=   306166.9
Qu      77653 E=   147167.2889030785 steps= 3549 RMS= 0.80249E-03 Markov E=    -387.8142507     t=   306182.4
Qu      77654 E=     -390.5566300863 steps=  750 RMS= 0.86284E-03 Markov E=    -387.8142507     t=   306185.0
Qu      77655 E=     -382.6393057712 steps=  807 RMS= 0.91709E-03 Markov E=    -390.5566301     t=   306187.8
Qu      77656 E=     -385.6944653319 steps=  685 RMS= 0.94112E-03 Markov E=    -390.5566301     t=   306190.1
Qu      77657 E=     -385.2851929790 steps=  723 RMS= 0.82350E-03 Markov E=    -390.5566301     t=   306192.6
Qu      77658 E=     -381.0447381177 steps=  697 RMS= 0.95498E-03 Markov E=    -390.5566301     t=   306195.0
Qu      77659 E=     -386.3165104243 steps=  614 RMS= 0.81813E-03 Markov E=    -390.5566301     t=   306196.9
Qu      77660 E=     -386.6987765703 steps=  635 RMS= 0.74778E-03 Markov E=    -390.5566301     t=   306199.0
Qu      77661 E=     -375.1863976540 steps=  798 RMS= 0.96694E-03 Markov E=    -390.5566301     t=   306201.5
Qu      77662 E=     -379.6957845195 steps=  451 RMS= 0.91620E-03 Markov E=    -390.5566301     t=   306202.8
Qu      77663 E=     -383.4063858212 steps=  498 RMS= 0.87535E-03 Markov E=    -390.5566301     t=   306204.3
Qu      77664 E=     -391.2872599136 steps=  943 RMS= 0.89041E-03 Markov E=    -390.5566301     t=   306207.5
Qu      77665 E=     -382.9328735101 steps=  761 RMS= 0.88795E-03 Markov E=    -391.2872599     t=   306210.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77666  did not converge
Qu      77666 E=     -390.5323337585 steps=  992 RMS= 0.18523E-02 Markov E=    -391.2872599     t=   306213.8
Qu      77667 E=     -384.1345454255 steps=  770 RMS= 0.99191E-03 Markov E=    -390.5323338     t=   306216.5
Qu      77668 E=     -380.2137390423 steps=  947 RMS= 0.83000E-03 Markov E=    -390.5323338     t=   306219.8
Qu      77669 E=     -384.5225665553 steps=  740 RMS= 0.94370E-03 Markov E=    -390.5323338     t=   306222.3
Qu      77670 E=     -384.6110615826 steps=  558 RMS= 0.99928E-03 Markov E=    -390.5323338     t=   306224.0
Qu      77671 E=     -387.5097036732 steps=  778 RMS= 0.95990E-03 Markov E=    -390.5323338     t=   306226.7
Qu      77672 E=     -389.0093198188 steps= 1061 RMS= 0.97303E-03 Markov E=    -390.5323338     t=   306230.7
Qu      77673 E=     -393.1947163144 steps=  502 RMS= 0.88350E-03 Markov E=    -389.0093198     t=   306232.2
Qu      77674 E=     -390.9539498134 steps=  999 RMS= 0.87964E-03 Markov E=    -393.1947163     t=   306235.8
Qu      77675 E=     -393.9025743932 steps=  467 RMS= 0.94956E-03 Markov E=    -393.1947163     t=   306237.2
Qu      77676 E=     -384.7510079938 steps=  509 RMS= 0.94697E-03 Markov E=    -393.9025744     t=   306238.7
Qu      77677 E=     -387.3369758987 steps=  669 RMS= 0.97986E-03 Markov E=    -393.9025744     t=   306240.8
Qu      77678 E=     -392.5526229445 steps=  777 RMS= 0.93936E-03 Markov E=    -393.9025744     t=   306243.5
Qu      77679 E=     -388.1142690827 steps=  664 RMS= 0.82070E-03 Markov E=    -392.5526229     t=   306245.6
Qu      77680 E=     -390.8108039805 steps=  711 RMS= 0.80983E-03 Markov E=    -392.5526229     t=   306248.0
Qu      77681 E=     -380.0544547501 steps=  548 RMS= 0.93575E-03 Markov E=    -392.5526229     t=   306249.7
Qu      77682 E=     -384.7387298856 steps= 1079 RMS= 0.99075E-03 Markov E=    -392.5526229     t=   306253.4
Qu      77683 E=     -387.3726693018 steps=  506 RMS= 0.97630E-03 Markov E=    -392.5526229     t=   306254.9
Qu      77684 E=     -389.2674790493 steps=  835 RMS= 0.65554E-03 Markov E=    -392.5526229     t=   306257.8
Qu      77685 E=     -379.2265213666 steps=  953 RMS= 0.95065E-03 Markov E=    -389.2674790     t=   306261.0
Qu      77686 E=     -390.2118945829 steps=  656 RMS= 0.98654E-03 Markov E=    -389.2674790     t=   306263.1
Qu      77687 E=     -376.9253875816 steps=  786 RMS= 0.84761E-03 Markov E=    -390.2118946     t=   306265.6
Qu      77688 E=     -392.0528205332 steps=  492 RMS= 0.88535E-03 Markov E=    -390.2118946     t=   306267.0
Qu      77689 E=     -374.7064272164 steps= 1090 RMS= 0.79639E-03 Markov E=    -392.0528205     t=   306270.7
Qu      77690 E=     -384.8451569907 steps=  546 RMS= 0.72432E-03 Markov E=    -392.0528205     t=   306272.3
Qu      77691 E=     -375.9983774919 steps=  731 RMS= 0.94275E-03 Markov E=    -392.0528205     t=   306274.6
Qu      77692 E=     -390.0967121078 steps=  369 RMS= 0.86242E-03 Markov E=    -392.0528205     t=   306275.5
Qu      77693 E=     -391.2383773208 steps=  818 RMS= 0.85374E-03 Markov E=    -392.0528205     t=   306278.3
Qu      77694 E=     -376.7954771805 steps=  690 RMS= 0.79447E-03 Markov E=    -391.2383773     t=   306280.5
Qu      77695 E=     -379.3949875618 steps=  651 RMS= 0.88331E-03 Markov E=    -391.2383773     t=   306282.5
Qu      77696 E=     -394.6238868605 steps=  690 RMS= 0.97846E-03 Markov E=    -391.2383773     t=   306284.8
Qu      77697 E=     -394.6239132576 steps=  431 RMS= 0.83620E-03 Markov E=    -394.6238869     t=   306285.9
Qu      77698 E=     -390.3681069156 steps=  490 RMS= 0.96873E-03 Markov E=    -394.6239133     t=   306287.3
Qu      77699 E=     -379.0872351666 steps=  721 RMS= 0.83527E-03 Markov E=    -394.6239133     t=   306289.7
Qu      77700 E=     -394.2043077939 steps=  496 RMS= 0.84664E-03 Markov E=    -394.6239133     t=   306291.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      77701 E=     -388.0781182367 steps=  803 RMS= 0.98413E-03 Markov E=    -394.2043078     t=   306294.0
Qu      77702 E=     -392.5907366847 steps=  512 RMS= 0.94694E-03 Markov E=    -394.2043078     t=   306295.6
Qu      77703 E=     -382.9901700879 steps=  744 RMS= 0.98215E-03 Markov E=    -394.2043078     t=   306298.1
Qu      77704 E=     -394.2042865158 steps=  456 RMS= 0.98763E-03 Markov E=    -394.2043078     t=   306299.4
Qu      77705 E=     -365.2314323963 steps=  940 RMS= 0.95611E-03 Markov E=    -394.2042865     t=   306302.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77706  did not converge
Qu      77706 E=   557437.6317777536 steps= 6488 RMS= 0.82076E-02 Markov E=    -394.2042865     t=   306331.2
Qu      77707 E=     -373.6668124603 steps=  777 RMS= 0.92873E-03 Markov E=    -394.2042865     t=   306333.9
Qu      77708 E=     -386.2778933405 steps=  513 RMS= 0.94871E-03 Markov E=    -394.2042865     t=   306335.4
Qu      77709 E=     -394.9134768215 steps=  741 RMS= 0.85361E-03 Markov E=    -394.2042865     t=   306338.0
Qu      77710 E=     -391.5536455797 steps=  547 RMS= 0.95146E-03 Markov E=    -394.9134768     t=   306339.7
Qu      77711 E=     -371.1363696241 steps=  595 RMS= 0.87259E-03 Markov E=    -394.9134768     t=   306341.6
Qu      77712 E=     -391.6250827771 steps=  622 RMS= 0.61262E-03 Markov E=    -394.9134768     t=   306343.7
Qu      77713 E=     -367.3869887196 steps=  786 RMS= 0.94224E-03 Markov E=    -394.9134768     t=   306346.4
Qu      77714 E=     -387.7721499141 steps=  795 RMS= 0.94564E-03 Markov E=    -394.9134768     t=   306349.1
Qu      77715 E=     -394.9134813348 steps=  371 RMS= 0.95585E-03 Markov E=    -394.9134768     t=   306350.1
Qu      77716 E=     -392.3351897410 steps=  687 RMS= 0.99247E-03 Markov E=    -394.9134813     t=   306352.4
Qu      77717 E=     -385.4023898106 steps=  569 RMS= 0.86167E-03 Markov E=    -392.3351897     t=   306354.1
Qu      77718 E=     -390.0815989185 steps=  710 RMS= 0.99564E-03 Markov E=    -392.3351897     t=   306356.5
Qu      77719 E=     -386.8782493261 steps=  570 RMS= 0.95901E-03 Markov E=    -392.3351897     t=   306358.2
Qu      77720 E=     -392.3351953378 steps=  422 RMS= 0.78831E-03 Markov E=    -392.3351897     t=   306359.4
Qu      77721 E=     -392.3351668164 steps=  591 RMS= 0.99012E-03 Markov E=    -392.3351953     t=   306361.3
Qu      77722 E=     -383.9453804510 steps=  574 RMS= 0.76114E-03 Markov E=    -392.3351668     t=   306363.0
Qu      77723 E=     -375.1530827531 steps=  505 RMS= 0.82936E-03 Markov E=    -392.3351668     t=   306364.4
Qu      77724 E=     -384.9034914967 steps=  886 RMS= 0.93653E-03 Markov E=    -392.3351668     t=   306367.3
Qu      77725 E=     -385.9762284988 steps=  753 RMS= 0.72809E-03 Markov E=    -392.3351668     t=   306369.9
Qu      77726 E=     -382.4930466830 steps=  743 RMS= 0.83442E-03 Markov E=    -392.3351668     t=   306372.3
Qu      77727 E=     -386.2599456070 steps=  719 RMS= 0.94335E-03 Markov E=    -392.3351668     t=   306374.6
Qu      77728 E=     2123.4141526629 steps=  725 RMS= 0.85592E-03 Markov E=    -392.3351668     t=   306376.9
Qu      77729 E=     -387.2225919091 steps=  704 RMS= 0.97814E-03 Markov E=    -392.3351668     t=   306379.2
Qu      77730 E=     -383.8747696401 steps=  662 RMS= 0.97972E-03 Markov E=    -392.3351668     t=   306381.4
Qu      77731 E=     -390.5131366312 steps=  642 RMS= 0.88174E-03 Markov E=    -392.3351668     t=   306383.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77732  did not converge
Qu      77732 E=     -377.0566161192 steps=  994 RMS= 0.63752E-01 Markov E=    -390.5131366     t=   306386.9
Qu      77733 E=     -380.6223284584 steps=  916 RMS= 0.69358E-03 Markov E=    -390.5131366     t=   306389.9
Qu      77734 E=     -388.7014700475 steps=  770 RMS= 0.95311E-03 Markov E=    -390.5131366     t=   306392.4
Qu      77735 E=     -392.3443990871 steps=  434 RMS= 0.82460E-03 Markov E=    -390.5131366     t=   306393.6
Qu      77736 E=     -374.6007898750 steps= 1350 RMS= 0.95371E-03 Markov E=    -392.3443991     t=   306398.1
Qu      77737 E=     -382.2008139642 steps=  528 RMS= 0.94957E-03 Markov E=    -392.3443991     t=   306399.6
Qu      77738 E=     -385.6703680415 steps=  342 RMS= 0.99078E-03 Markov E=    -392.3443991     t=   306400.5
Qu      77739 E=     -392.3444616417 steps=  489 RMS= 0.77300E-03 Markov E=    -392.3443991     t=   306401.8
Qu      77740 E=     -392.3446866062 steps=  459 RMS= 0.79421E-03 Markov E=    -392.3444616     t=   306403.1
Qu      77741 E=     -384.1395164533 steps=  849 RMS= 0.96251E-03 Markov E=    -392.3446866     t=   306405.7
Qu      77742 E=     -392.0002436219 steps=  971 RMS= 0.85300E-03 Markov E=    -392.3446866     t=   306409.0
Qu      77743 E=     -392.0573558125 steps=  558 RMS= 0.98521E-03 Markov E=    -392.0002436     t=   306410.7
Qu      77744 E=     -391.8710200015 steps=  740 RMS= 0.52658E-03 Markov E=    -392.0573558     t=   306413.1
Qu      77745 E=     -393.2751863950 steps=  346 RMS= 0.91574E-03 Markov E=    -391.8710200     t=   306414.0
Qu      77746 E=     3272.8424317076 steps=  438 RMS= 0.92145E-03 Markov E=    -393.2751864     t=   306415.3
Qu      77747 E=     -386.3718019795 steps=  812 RMS= 0.75115E-03 Markov E=    -393.2751864     t=   306418.0
Qu      77748 E=     -386.4704042942 steps=  508 RMS= 0.94620E-03 Markov E=    -393.2751864     t=   306419.5
Qu      77749 E=     -384.3024443333 steps=  919 RMS= 0.79725E-03 Markov E=    -393.2751864     t=   306422.8
Qu      77750 E=     -383.1654137351 steps=  626 RMS= 0.97768E-03 Markov E=    -393.2751864     t=   306424.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      77751 E=     -380.0235696631 steps=  736 RMS= 0.79568E-03 Markov E=    -393.2751864     t=   306427.3
Qu      77752 E=     -391.8285062281 steps=  346 RMS= 0.97502E-03 Markov E=    -393.2751864     t=   306428.1
Qu      77753 E=     -381.9929975414 steps=  540 RMS= 0.93318E-03 Markov E=    -393.2751864     t=   306429.8
Qu      77754 E=     -391.8285876070 steps=  473 RMS= 0.86941E-03 Markov E=    -393.2751864     t=   306431.1
Qu      77755 E=     -389.8630205333 steps=  514 RMS= 0.96635E-03 Markov E=    -391.8285876     t=   306432.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77756  did not converge
Qu      77756 E=     -372.3167993996 steps=  994 RMS= 0.91967E-01 Markov E=    -391.8285876     t=   306436.0
Qu      77757 E=     -380.8616598531 steps=  639 RMS= 0.79800E-03 Markov E=    -391.8285876     t=   306438.1
Qu      77758 E=     -393.2665835252 steps=  751 RMS= 0.98739E-03 Markov E=    -391.8285876     t=   306440.7
Qu      77759 E=     -387.3575505953 steps=  814 RMS= 0.60622E-03 Markov E=    -393.2665835     t=   306443.4
Qu      77760 E=     -393.2673006197 steps=  710 RMS= 0.76426E-03 Markov E=    -393.2665835     t=   306445.7
Qu      77761 E=     -378.1779200415 steps=  957 RMS= 0.99280E-03 Markov E=    -393.2673006     t=   306449.1
Qu      77762 E=     -391.9732131449 steps=  729 RMS= 0.92405E-03 Markov E=    -393.2673006     t=   306451.6
Qu      77763 E=     -390.6959336897 steps=  600 RMS= 0.74583E-03 Markov E=    -391.9732131     t=   306453.4
Qu      77764 E=     -393.0502589541 steps=  737 RMS= 0.80319E-03 Markov E=    -390.6959337     t=   306455.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77765  did not converge
Qu      77765 E=     1061.2812421702 steps=   97 RMS=  21.463     Markov E=    -393.0502590     t=   306456.7
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      77766 E=     -383.0964772929 steps=  730 RMS= 0.84364E-03 Markov E=    -393.0502590     t=   306459.2
Qu      77767 E=     -393.0501797418 steps=  819 RMS= 0.93187E-03 Markov E=    -393.0502590     t=   306462.1
Qu      77768 E=     -393.0502633726 steps=  642 RMS= 0.59094E-03 Markov E=    -393.0501797     t=   306464.1
Qu      77769 E=     -382.4646593838 steps=  687 RMS= 0.84359E-03 Markov E=    -393.0502634     t=   306466.4
Qu      77770 E=     -372.5483608741 steps=  723 RMS= 0.97681E-03 Markov E=    -393.0502634     t=   306468.8
Qu      77771 E=     -389.3719176702 steps=  614 RMS= 0.92180E-03 Markov E=    -393.0502634     t=   306470.7
Qu      77772 E=     -379.2520138064 steps=  899 RMS= 0.95750E-03 Markov E=    -393.0502634     t=   306473.9
Qu      77773 E=     -390.1429046750 steps=  703 RMS= 0.80236E-03 Markov E=    -393.0502634     t=   306476.2
Qu      77774 E=     -373.3140267768 steps=  949 RMS= 0.76488E-03 Markov E=    -393.0502634     t=   306479.3
Qu      77775 E=     -393.0501781723 steps=  649 RMS= 0.65741E-03 Markov E=    -393.0502634     t=   306481.4
Qu      77776 E=     -393.0502698226 steps=  534 RMS= 0.71866E-03 Markov E=    -393.0501782     t=   306483.0
Qu      77777 E=     -386.3131089961 steps=  590 RMS= 0.98961E-03 Markov E=    -393.0502698     t=   306484.9
Qu      77778 E=     -389.9456545446 steps=  552 RMS= 0.90599E-03 Markov E=    -393.0502698     t=   306486.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      77779 E=     -389.5806946603 steps= 1317 RMS= 0.90531E-03 Markov E=    -393.0502698     t=   306490.8
Qu      77780 E=     -381.0903799257 steps=  574 RMS= 0.87021E-03 Markov E=    -393.0502698     t=   306492.6
Qu      77781 E=     -393.0502220432 steps=  447 RMS= 0.97641E-03 Markov E=    -393.0502698     t=   306493.8
Qu      77782 E=     -393.0502268631 steps=  436 RMS= 0.99989E-03 Markov E=    -393.0502220     t=   306495.0
Qu      77783 E=     -385.8118025884 steps=  443 RMS= 0.89177E-03 Markov E=    -393.0502269     t=   306496.3
Qu      77784 E=     -393.0831895405 steps=  656 RMS= 0.98021E-03 Markov E=    -393.0502269     t=   306498.4
Qu      77785 E=     -391.4364136034 steps=  725 RMS= 0.81411E-03 Markov E=    -393.0831895     t=   306500.9
Qu      77786 E=     -386.2185131651 steps=  572 RMS= 0.91136E-03 Markov E=    -391.4364136     t=   306502.7
Qu      77787 E=     -385.9232936460 steps=  579 RMS= 0.82315E-03 Markov E=    -391.4364136     t=   306504.5
Qu      77788 E=     -395.6703898229 steps=  902 RMS= 0.95393E-03 Markov E=    -391.4364136     t=   306507.7
Qu      77789 E=     -393.4043654165 steps=  727 RMS= 0.91634E-03 Markov E=    -395.6703898     t=   306510.1
Qu      77790 E=     -391.4404571505 steps=  638 RMS= 0.99933E-03 Markov E=    -395.6703898     t=   306512.1
Qu      77791 E=     -391.5928436527 steps=  495 RMS= 0.92190E-03 Markov E=    -395.6703898     t=   306513.6
Qu      77792 E=     -393.4054266622 steps=  804 RMS= 0.76490E-03 Markov E=    -395.6703898     t=   306516.4
Qu      77793 E=     -394.9567069957 steps=  526 RMS= 0.93291E-03 Markov E=    -395.6703898     t=   306518.0
Qu      77794 E=     -391.6321408358 steps=  647 RMS= 0.89147E-03 Markov E=    -394.9567070     t=   306520.1
Qu      77795 E=     -394.9555991147 steps=  383 RMS= 0.98909E-03 Markov E=    -394.9567070     t=   306521.1
Qu      77796 E=     -383.7903881311 steps=  731 RMS= 0.90200E-03 Markov E=    -394.9555991     t=   306523.5
Qu      77797 E=     -390.7503477953 steps=  619 RMS= 0.90074E-03 Markov E=    -394.9555991     t=   306525.5
Qu      77798 E=     -392.6145189787 steps=  380 RMS= 0.94174E-03 Markov E=    -394.9555991     t=   306526.5
Qu      77799 E=     -385.2870033377 steps=  659 RMS= 0.94271E-03 Markov E=    -394.9555991     t=   306528.7
Qu      77800 E=     -392.6146368313 steps=  574 RMS= 0.94368E-03 Markov E=    -394.9555991     t=   306530.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      77801 E=     -373.2733863131 steps=  472 RMS= 0.98990E-03 Markov E=    -394.9555991     t=   306532.0
Qu      77802 E=     -387.5644875672 steps=  836 RMS= 0.96718E-03 Markov E=    -394.9555991     t=   306534.9
Qu      77803 E=     -381.3430799381 steps=  832 RMS= 0.87027E-03 Markov E=    -394.9555991     t=   306537.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77804  did not converge
Qu      77804 E=  1442206.7143527620 steps= 6196 RMS= 0.13528E-01 Markov E=    -394.9555991     t=   306565.6
Qu      77805 E=     -389.9875767220 steps=  438 RMS= 0.92568E-03 Markov E=    -394.9555991     t=   306566.8
Qu      77806 E=     -380.3023413193 steps=  641 RMS= 0.76707E-03 Markov E=    -394.9555991     t=   306568.8
Qu      77807 E=     -381.3814303524 steps=  816 RMS= 0.75193E-03 Markov E=    -394.9555991     t=   306571.6
Qu      77808 E=     -392.6145323073 steps=  656 RMS= 0.83636E-03 Markov E=    -394.9555991     t=   306573.8
Qu      77809 E=     -384.2374049247 steps=  597 RMS= 0.78729E-03 Markov E=    -394.9555991     t=   306575.7
Qu      77810 E=     -384.2888769243 steps=  911 RMS= 0.44256E-03 Markov E=    -394.9555991     t=   306578.8
Qu      77811 E=     -389.2676953147 steps=  482 RMS= 0.92260E-03 Markov E=    -394.9555991     t=   306580.2
Qu      77812 E=     -364.7247391847 steps=  731 RMS= 0.96044E-03 Markov E=    -394.9555991     t=   306582.7
Qu      77813 E=     -390.1459491804 steps=  765 RMS= 0.90319E-03 Markov E=    -394.9555991     t=   306585.3
Qu      77814 E=     -379.6298467720 steps=  971 RMS= 0.95604E-03 Markov E=    -394.9555991     t=   306588.9
Qu      77815 E=     -390.8339295386 steps=  765 RMS= 0.90766E-03 Markov E=    -394.9555991     t=   306591.5
Qu      77816 E=     -384.1936096328 steps=  499 RMS= 0.93568E-03 Markov E=    -394.9555991     t=   306593.0
Qu      77817 E=     -392.3806950259 steps=  678 RMS= 0.99107E-03 Markov E=    -394.9555991     t=   306595.2
Qu      77818 E=     -391.5928553817 steps=  489 RMS= 0.88747E-03 Markov E=    -392.3806950     t=   306596.6
Qu      77819 E=     -391.5928592008 steps=  346 RMS= 0.80642E-03 Markov E=    -391.5928554     t=   306597.5
Qu      77820 E=     -382.8560680850 steps=  696 RMS= 0.89702E-03 Markov E=    -391.5928592     t=   306599.8
Qu      77821 E=   147177.4646444331 steps= 4081 RMS= 0.92911E-03 Markov E=    -391.5928592     t=   306617.2
Qu      77822 E=     -358.9156207852 steps=  692 RMS= 0.89561E-03 Markov E=    -391.5928592     t=   306619.5
Qu      77823 E=     -392.3235025851 steps=  440 RMS= 0.94442E-03 Markov E=    -391.5928592     t=   306620.7
Qu      77824 E=     -394.5186098365 steps=  590 RMS= 0.90642E-03 Markov E=    -392.3235026     t=   306622.6
Qu      77825 E=     -365.9482048483 steps=  674 RMS= 0.86562E-03 Markov E=    -394.5186098     t=   306624.7
Qu      77826 E=     -385.0604051076 steps=  624 RMS= 0.90747E-03 Markov E=    -394.5186098     t=   306626.8
Qu      77827 E=     -362.1364104077 steps=  744 RMS= 0.84397E-03 Markov E=    -394.5186098     t=   306629.3
Qu      77828 E=     -397.1855023771 steps=  800 RMS= 0.95573E-03 Markov E=    -394.5186098     t=   306632.0
Qu      77829 E=     -394.1571391887 steps=  468 RMS= 0.79673E-03 Markov E=    -397.1855024     t=   306633.4
Qu      77830 E=     3276.2609682687 steps=  775 RMS= 0.90679E-03 Markov E=    -397.1855024     t=   306636.1
Qu      77831 E=     -397.1847044363 steps=  721 RMS= 0.97314E-03 Markov E=    -397.1855024     t=   306638.5
Qu      77832 E=     -395.6540851916 steps=  626 RMS= 0.98314E-03 Markov E=    -397.1847044     t=   306640.5
Qu      77833 E=     -394.8827602798 steps=  564 RMS= 0.75922E-03 Markov E=    -397.1847044     t=   306642.3
Qu      77834 E=     -394.8832854371 steps=  620 RMS= 0.81034E-03 Markov E=    -397.1847044     t=   306644.2
Qu      77835 E=     -383.4816430218 steps=  694 RMS= 0.83871E-03 Markov E=    -394.8832854     t=   306646.6
Qu      77836 E=     -377.3250255365 steps= 1473 RMS= 0.96646E-03 Markov E=    -394.8832854     t=   306652.0
Qu      77837 E=     -394.8633245480 steps=  420 RMS= 0.74531E-03 Markov E=    -394.8832854     t=   306653.2
Qu      77838 E=     -396.3914497432 steps=  663 RMS= 0.92137E-03 Markov E=    -394.8633245     t=   306655.3
Qu      77839 E=     -373.6397571796 steps=  611 RMS= 0.81149E-03 Markov E=    -396.3914497     t=   306657.3
Qu      77840 E=     -396.3910850546 steps=  345 RMS= 0.91145E-03 Markov E=    -396.3914497     t=   306658.2
Qu      77841 E=     -369.5698788017 steps=  812 RMS= 0.85065E-03 Markov E=    -396.3910851     t=   306660.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77842  did not converge
Qu      77842 E=     -396.3776607361 steps=  987 RMS= 0.21079E-01 Markov E=    -396.3910851     t=   306664.7
Qu      77843 E=     -396.3911319619 steps=  614 RMS= 0.86882E-03 Markov E=    -396.3776607     t=   306666.7
Qu      77844 E=     -385.3868403189 steps=  860 RMS= 0.93678E-03 Markov E=    -396.3911320     t=   306669.7
Qu      77845 E=     -383.9580527551 steps=  844 RMS= 0.74130E-03 Markov E=    -396.3911320     t=   306672.6
Qu      77846 E=     -386.5279588765 steps=  554 RMS= 0.96343E-03 Markov E=    -396.3911320     t=   306674.3
Qu      77847 E=     -393.0517269892 steps=  578 RMS= 0.93433E-03 Markov E=    -396.3911320     t=   306676.1
Qu      77848 E=     -389.8427941159 steps=  588 RMS= 0.97584E-03 Markov E=    -393.0517270     t=   306677.9
Qu      77849 E=     -378.3317737023 steps=  499 RMS= 0.97744E-03 Markov E=    -393.0517270     t=   306679.4
WARNING - Quench   77850  did not converge
Qu      77850 E=  2583732.5356806410 steps=10000 RMS=  7.6013     Markov E=    -393.0517270     t=   306723.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77851  did not converge
Qu      77851 E=   551952.1452712289 steps= 9483 RMS= 0.16805E-01 Markov E=    -393.0517270     t=   306766.2
Qu      77852 E=     3285.4040732281 steps=  709 RMS= 0.85603E-03 Markov E=    -393.0517270     t=   306768.5
Qu      77853 E=     -382.9450299124 steps=  781 RMS= 0.84106E-03 Markov E=    -393.0517270     t=   306771.2
Qu      77854 E=     -397.1847530760 steps=  581 RMS= 0.96434E-03 Markov E=    -393.0517270     t=   306773.1
Qu      77855 E=     -397.1847218600 steps=  388 RMS= 0.84892E-03 Markov E=    -397.1847531     t=   306774.1
Qu      77856 E=     -394.5498647373 steps=  582 RMS= 0.77736E-03 Markov E=    -397.1847219     t=   306776.0
Qu      77857 E=     -389.7223541560 steps=  431 RMS= 0.91871E-03 Markov E=    -397.1847219     t=   306777.2
WARNING - Quench   77858  did not converge
Qu      77858 E=  1244881.1306013170 steps=10000 RMS=  3.9766     Markov E=    -397.1847219     t=   306821.0
Qu      77859 E=     -390.5491964150 steps=  444 RMS= 0.92928E-03 Markov E=    -397.1847219     t=   306822.2
Qu      77860 E=     -376.5306530397 steps=  695 RMS= 0.91622E-03 Markov E=    -397.1847219     t=   306824.3
Qu      77861 E=     -394.8827167334 steps=  573 RMS= 0.87928E-03 Markov E=    -397.1847219     t=   306826.1
Qu      77862 E=     -393.0041725755 steps=  485 RMS= 0.94262E-03 Markov E=    -397.1847219     t=   306827.6
Qu      77863 E=     -390.9700128807 steps=  859 RMS= 0.83651E-03 Markov E=    -397.1847219     t=   306830.6
Qu      77864 E=     3004.4976702394 steps=  908 RMS= 0.48135E-03 Markov E=    -397.1847219     t=   306833.8
Qu      77865 E=     -388.8379084809 steps=  672 RMS= 0.99466E-03 Markov E=    -397.1847219     t=   306836.1
Qu      77866 E=     -394.8827231494 steps=  471 RMS= 0.94994E-03 Markov E=    -397.1847219     t=   306837.4
Qu      77867 E=     -394.8845770152 steps=  685 RMS= 0.81296E-03 Markov E=    -394.8827231     t=   306839.7
Qu      77868 E=     -369.4782661056 steps=  556 RMS= 0.80508E-03 Markov E=    -394.8845770     t=   306841.4
Qu      77869 E=     -367.0114437737 steps=  945 RMS= 0.82214E-03 Markov E=    -394.8845770     t=   306844.9
Qu      77870 E=     -385.4240553885 steps=  915 RMS= 0.59731E-03 Markov E=    -394.8845770     t=   306847.9
Qu      77871 E=     -392.8969239032 steps=  919 RMS= 0.90800E-03 Markov E=    -394.8845770     t=   306851.2
Qu      77872 E=     -379.6504845749 steps=  787 RMS= 0.78657E-03 Markov E=    -394.8845770     t=   306853.7
Qu      77873 E=     -391.1072100166 steps=  586 RMS= 0.94693E-03 Markov E=    -394.8845770     t=   306855.6
Qu      77874 E=     -394.8826974091 steps=  662 RMS= 0.92234E-03 Markov E=    -394.8845770     t=   306857.8
Qu      77875 E=     -380.3671342275 steps=  859 RMS= 0.97879E-03 Markov E=    -394.8826974     t=   306860.8
Qu      77876 E=     -391.4670396690 steps=  757 RMS= 0.95611E-03 Markov E=    -394.8826974     t=   306863.4
Qu      77877 E=     -375.2437151911 steps= 1121 RMS= 0.79390E-03 Markov E=    -394.8826974     t=   306867.2
Qu      77878 E=     -392.8971810204 steps=  892 RMS= 0.88120E-03 Markov E=    -394.8826974     t=   306870.3
Qu      77879 E=     -375.8558896636 steps=  591 RMS= 0.98439E-03 Markov E=    -394.8826974     t=   306872.2
Qu      77880 E=     -388.4779165533 steps=  867 RMS= 0.77009E-03 Markov E=    -394.8826974     t=   306875.1
Qu      77881 E=     -392.8962677006 steps= 1013 RMS= 0.87870E-03 Markov E=    -394.8826974     t=   306878.8
Qu      77882 E=     -382.8297306252 steps=  683 RMS= 0.99681E-03 Markov E=    -394.8826974     t=   306881.0
Qu      77883 E=     -390.3950234645 steps=  819 RMS= 0.94879E-03 Markov E=    -394.8826974     t=   306883.8
Qu      77884 E=   147160.9792628150 steps= 5093 RMS= 0.88532E-03 Markov E=    -394.8826974     t=   306906.1
Qu      77885 E=     -394.8827111773 steps=  609 RMS= 0.79257E-03 Markov E=    -394.8826974     t=   306908.0
Qu      77886 E=     -394.8858082526 steps=  727 RMS= 0.91758E-03 Markov E=    -394.8827112     t=   306910.5
Qu      77887 E=     -385.7812276310 steps=  803 RMS= 0.90989E-03 Markov E=    -394.8858083     t=   306913.2
Qu      77888 E=     -382.5459324927 steps= 1184 RMS= 0.92293E-03 Markov E=    -394.8858083     t=   306917.4
Qu      77889 E=     -389.8232238528 steps=  637 RMS= 0.84351E-03 Markov E=    -394.8858083     t=   306919.5
Qu      77890 E=     -394.8827230997 steps=  454 RMS= 0.89790E-03 Markov E=    -394.8858083     t=   306920.8
Qu      77891 E=     -392.8961273577 steps=  786 RMS= 0.81659E-03 Markov E=    -394.8827231     t=   306923.5
Qu      77892 E=     -394.8826934405 steps=  374 RMS= 0.97557E-03 Markov E=    -394.8827231     t=   306924.4
Qu      77893 E=     -378.0179532820 steps=  608 RMS= 0.78400E-03 Markov E=    -394.8826934     t=   306926.4
Qu      77894 E=     -394.8826997072 steps=  762 RMS= 0.96282E-03 Markov E=    -394.8826934     t=   306929.0
WARNING - Quench   77895  did not converge
Qu      77895 E=   415638.3946613297 steps=10000 RMS= 0.87965     Markov E=    -394.8826997     t=   306973.3
Qu      77896 E=     -383.5997518774 steps=  828 RMS= 0.83409E-03 Markov E=    -394.8826997     t=   306976.2
Qu      77897 E=     -394.6878701228 steps=  547 RMS= 0.77459E-03 Markov E=    -394.8826997     t=   306977.8
Qu      77898 E=     -394.8827237150 steps=  476 RMS= 0.99637E-03 Markov E=    -394.6878701     t=   306979.2
Qu      77899 E=     -394.8827258089 steps=  536 RMS= 0.77184E-03 Markov E=    -394.8827237     t=   306980.9
Qu      77900 E=     -389.2584758093 steps=  628 RMS= 0.82802E-03 Markov E=    -394.8827258     t=   306982.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      77901 E=     -383.1477063741 steps=  686 RMS= 0.84686E-03 Markov E=    -394.8827258     t=   306985.6
Qu      77902 E=     -394.8827041710 steps=  494 RMS= 0.87429E-03 Markov E=    -394.8827258     t=   306987.3
Qu      77903 E=     -394.8826825619 steps=  384 RMS= 0.77453E-03 Markov E=    -394.8827042     t=   306988.4
Qu      77904 E=     -381.8740705115 steps=  658 RMS= 0.94884E-03 Markov E=    -394.8826826     t=   306991.0
Qu      77905 E=     -393.0718730462 steps=  535 RMS= 0.97185E-03 Markov E=    -394.8826826     t=   306992.9
Qu      77906 E=     -397.1847607466 steps=  348 RMS= 0.81173E-03 Markov E=    -394.8826826     t=   306993.9
Qu      77907 E=     -392.0953931722 steps=  568 RMS= 0.97420E-03 Markov E=    -397.1847607     t=   306996.0
Qu      77908 E=     -394.8827117196 steps=  404 RMS= 0.99545E-03 Markov E=    -397.1847607     t=   306997.2
Qu      77909 E=     -392.8962296038 steps=  765 RMS= 0.74041E-03 Markov E=    -397.1847607     t=   307000.3
Qu      77910 E=     -394.8827039050 steps=  467 RMS= 0.91957E-03 Markov E=    -397.1847607     t=   307001.9
Qu      77911 E=     -391.2691510752 steps=  654 RMS= 0.99949E-03 Markov E=    -397.1847607     t=   307004.4
Qu      77912 E=     -394.9974718608 steps=  428 RMS= 0.76773E-03 Markov E=    -397.1847607     t=   307005.7
Qu      77913 E=     -380.0917883164 steps=  664 RMS= 0.93969E-03 Markov E=    -397.1847607     t=   307008.3
Qu      77914 E=     -380.5780562312 steps=  646 RMS= 0.57175E-03 Markov E=    -397.1847607     t=   307010.8
Qu      77915 E=     -392.8580943687 steps=  622 RMS= 0.86107E-03 Markov E=    -397.1847607     t=   307013.1
Qu      77916 E=     -395.7723540063 steps=  490 RMS= 0.93634E-03 Markov E=    -397.1847607     t=   307014.7
Qu      77917 E=     -392.8962674492 steps=  860 RMS= 0.80844E-03 Markov E=    -397.1847607     t=   307018.3
Qu      77918 E=     -397.1847477288 steps=  466 RMS= 0.97046E-03 Markov E=    -397.1847607     t=   307019.8
Qu      77919 E=     -397.1847105531 steps=  354 RMS= 0.97580E-03 Markov E=    -397.1847477     t=   307020.8
Qu      77920 E=     -393.0012170406 steps=  517 RMS= 0.94791E-03 Markov E=    -397.1847106     t=   307022.6
Qu      77921 E=     -397.1847567951 steps=  583 RMS= 0.95139E-03 Markov E=    -397.1847106     t=   307024.8
Qu      77922 E=     -374.6296281233 steps=  686 RMS= 0.78301E-03 Markov E=    -397.1847568     t=   307027.4
Qu      77923 E=     -392.8961756870 steps=  746 RMS= 0.95080E-03 Markov E=    -397.1847568     t=   307030.4
Qu      77924 E=     -382.7628878895 steps=  828 RMS= 0.71880E-03 Markov E=    -392.8961757     t=   307034.0
Qu      77925 E=     -389.7394377907 steps=  690 RMS= 0.93376E-03 Markov E=    -392.8961757     t=   307036.6
Qu      77926 E=     -392.8961357276 steps=  778 RMS= 0.88802E-03 Markov E=    -392.8961757     t=   307039.9
Qu      77927 E=     -392.6036692691 steps=  820 RMS= 0.57265E-03 Markov E=    -392.8961357     t=   307043.1
Qu      77928 E=     -392.8961648266 steps=  862 RMS= 0.52029E-03 Markov E=    -392.6036693     t=   307046.7
Qu      77929 E=     -393.6738020534 steps=  794 RMS= 0.99351E-03 Markov E=    -392.8961648     t=   307050.0
Qu      77930 E=     -382.6424416685 steps=  653 RMS= 0.92690E-03 Markov E=    -393.6738021     t=   307052.5
Qu      77931 E=     -380.6471184962 steps= 1014 RMS= 0.83540E-03 Markov E=    -393.6738021     t=   307056.9
Qu      77932 E=     -385.7611692666 steps= 1050 RMS= 0.73133E-03 Markov E=    -393.6738021     t=   307061.7
Qu      77933 E=   147176.9357320818 steps= 4440 RMS= 0.84415E-03 Markov E=    -393.6738021     t=   307084.7
Qu      77934 E=     -393.5797212088 steps=  450 RMS= 0.87683E-03 Markov E=    -393.6738021     t=   307086.1
Qu      77935 E=     -379.8684365908 steps=  503 RMS= 0.99562E-03 Markov E=    -393.5797212     t=   307087.9
Qu      77936 E=     -391.4196350206 steps=  481 RMS= 0.88931E-03 Markov E=    -393.5797212     t=   307089.5
Qu      77937 E=     -390.6383340058 steps=  626 RMS= 0.99893E-03 Markov E=    -393.5797212     t=   307091.9
Qu      77938 E=     -372.3997278341 steps=  579 RMS= 0.98325E-03 Markov E=    -393.5797212     t=   307093.9
Qu      77939 E=     -388.8178263822 steps=  394 RMS= 0.93562E-03 Markov E=    -393.5797212     t=   307095.1
Qu      77940 E=     -394.8642406899 steps=  641 RMS= 0.99087E-03 Markov E=    -393.5797212     t=   307097.5
Qu      77941 E=     -394.8633164146 steps=  684 RMS= 0.97105E-03 Markov E=    -394.8642407     t=   307100.3
Qu      77942 E=     -394.8633481079 steps=  513 RMS= 0.95284E-03 Markov E=    -394.8633164     t=   307102.0
Qu      77943 E=     -386.1777487029 steps=  532 RMS= 0.82848E-03 Markov E=    -394.8633481     t=   307103.9
Qu      77944 E=     -396.3911189256 steps=  468 RMS= 0.96661E-03 Markov E=    -394.8633481     t=   307105.4
Qu      77945 E=     -386.4502588146 steps=  828 RMS= 0.59572E-03 Markov E=    -396.3911189     t=   307108.9
Qu      77946 E=     3278.1879053588 steps=  813 RMS= 0.87154E-03 Markov E=    -396.3911189     t=   307112.3
Qu      77947 E=     -383.0326849568 steps=  847 RMS= 0.95019E-03 Markov E=    -396.3911189     t=   307115.9
Qu      77948 E=     2995.6176534855 steps= 1139 RMS= 0.93919E-03 Markov E=    -396.3911189     t=   307120.9
Qu      77949 E=     -394.3112910559 steps=  759 RMS= 0.81482E-03 Markov E=    -396.3911189     t=   307123.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77950  did not converge
Qu      77950 E=  2424902.3166222060 steps= 9066 RMS= 0.49812E-01 Markov E=    -396.3911189     t=   307173.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      77951 E=     -396.3911493836 steps=  610 RMS= 0.93054E-03 Markov E=    -396.3911189     t=   307176.1
Qu      77952 E=     -377.6731415953 steps= 1035 RMS= 0.82199E-03 Markov E=    -396.3911494     t=   307180.7
Qu      77953 E=     -376.9899998572 steps=  566 RMS= 0.92652E-03 Markov E=    -396.3911494     t=   307182.7
Qu      77954 E=     -375.8218622912 steps=  718 RMS= 0.92795E-03 Markov E=    -396.3911494     t=   307185.6
Qu      77955 E=     -394.1319599895 steps=  643 RMS= 0.91608E-03 Markov E=    -396.3911494     t=   307188.1
Qu      77956 E=     3330.1180048533 steps=  643 RMS= 0.88227E-03 Markov E=    -396.3911494     t=   307190.5
Qu      77957 E=     -392.0992457091 steps=  613 RMS= 0.84428E-03 Markov E=    -396.3911494     t=   307192.7
Qu      77958 E=     -381.1119866066 steps=  738 RMS= 0.97108E-03 Markov E=    -396.3911494     t=   307195.6
Qu      77959 E=     -386.4473737277 steps=  526 RMS= 0.95925E-03 Markov E=    -396.3911494     t=   307197.4
Qu      77960 E=     -375.1829901100 steps=  780 RMS= 0.85300E-03 Markov E=    -396.3911494     t=   307200.4
Qu      77961 E=     -396.3911248489 steps=  530 RMS= 0.71357E-03 Markov E=    -396.3911494     t=   307202.2
Qu      77962 E=     -388.7753414498 steps=  636 RMS= 0.78498E-03 Markov E=    -396.3911248     t=   307204.7
Qu      77963 E=     2112.5245356627 steps=  849 RMS= 0.80735E-03 Markov E=    -396.3911248     t=   307208.2
Qu      77964 E=     -394.1319677083 steps=  444 RMS= 0.98753E-03 Markov E=    -396.3911248     t=   307209.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77965  did not converge
Qu      77965 E=   556477.3661550017 steps= 8540 RMS= 0.30389E-02 Markov E=    -396.3911248     t=   307256.2
Qu      77966 E=     -381.2258150849 steps=  892 RMS= 0.54632E-03 Markov E=    -396.3911248     t=   307260.0
Qu      77967 E=     3295.4244409988 steps=  609 RMS= 0.90812E-03 Markov E=    -396.3911248     t=   307262.2
Qu      77968 E=     -396.3945199151 steps=  635 RMS= 0.95371E-03 Markov E=    -396.3911248     t=   307264.6
Qu      77969 E=     -394.1320602821 steps=  535 RMS= 0.97177E-03 Markov E=    -396.3945199     t=   307266.5
Qu      77970 E=     -395.7443852486 steps=  556 RMS= 0.79610E-03 Markov E=    -396.3945199     t=   307268.5
Qu      77971 E=     3318.5544307066 steps=  910 RMS= 0.91246E-03 Markov E=    -396.3945199     t=   307272.4
Qu      77972 E=     -396.3911480491 steps=  492 RMS= 0.98729E-03 Markov E=    -396.3945199     t=   307274.0
Qu      77973 E=     -396.3911549729 steps=  441 RMS= 0.77280E-03 Markov E=    -396.3911480     t=   307275.4
Qu      77974 E=     -395.8174524747 steps=  567 RMS= 0.82918E-03 Markov E=    -396.3911550     t=   307277.5
Qu      77975 E=     -384.2139475690 steps=  769 RMS= 0.84209E-03 Markov E=    -396.3911550     t=   307280.6
Qu      77976 E=     -392.8512378031 steps=  391 RMS= 0.87941E-03 Markov E=    -396.3911550     t=   307281.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   77977  did not converge
Qu      77977 E=   151602.9576813304 steps=  155 RMS=  20116.     Markov E=    -396.3911550     t=   307282.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      77978 E=     -396.3911226867 steps=  488 RMS= 0.73377E-03 Markov E=    -396.3911550     t=   307284.4
Qu      77979 E=     -394.1320391085 steps=  545 RMS= 0.94578E-03 Markov E=    -396.3911227     t=   307286.4
Qu      77980 E=     -396.3911565624 steps=  500 RMS= 0.82758E-03 Markov E=    -396.3911227     t=   307288.1
Qu      77981 E=     -371.1583129490 steps= 1180 RMS= 0.77158E-03 Markov E=    -396.3911566     t=   307293.1
Qu      77982 E=     -391.0607796762 steps=  863 RMS= 0.96148E-03 Markov E=    -396.3911566     t=   307296.7
Qu      77983 E=     -379.1013990932 steps=  460 RMS= 0.98087E-03 Markov E=    -396.3911566     t=   307298.2
Qu      77984 E=     -390.4385658688 steps=  652 RMS= 0.87379E-03 Markov E=    -396.3911566     t=   307300.7
Qu      77985 E=     -394.9394371413 steps=  831 RMS= 0.86006E-03 Markov E=    -396.3911566     t=   307304.3
Qu      77986 E=     -383.5416038619 steps=  763 RMS= 0.98993E-03 Markov E=    -396.3911566     t=   307307.5
Qu      77987 E=     -373.0564352926 steps=  635 RMS= 0.89442E-03 Markov E=    -396.3911566     t=   307309.9
Qu      77988 E=     -394.1317048180 steps=  656 RMS= 0.96710E-03 Markov E=    -396.3911566     t=   307312.5
Qu      77989 E=     -389.3774474020 steps=  525 RMS= 0.92147E-03 Markov E=    -396.3911566     t=   307314.3
WARNING - Quench   77990  did not converge
Qu      77990 E=   389027.6870376988 steps=10000 RMS= 0.24481     Markov E=    -396.3911566     t=   307369.8
Qu      77991 E=     -378.8868852146 steps=  732 RMS= 0.78050E-03 Markov E=    -396.3911566     t=   307372.9
Qu      77992 E=     -392.7498113942 steps=  747 RMS= 0.98853E-03 Markov E=    -396.3911566     t=   307375.9
Qu      77993 E=     -388.3462106246 steps=  872 RMS= 0.96799E-03 Markov E=    -396.3911566     t=   307379.6
Qu      77994 E=     -394.5739668657 steps=  609 RMS= 0.77333E-03 Markov E=    -396.3911566     t=   307381.9
Qu      77995 E=     -390.4960594446 steps=  483 RMS= 0.97295E-03 Markov E=    -396.3911566     t=   307383.5
Qu      77996 E=     -366.0918563771 steps=  876 RMS= 0.60387E-03 Markov E=    -396.3911566     t=   307387.2
Qu      77997 E=     -367.6765787277 steps=  767 RMS= 0.83856E-03 Markov E=    -396.3911566     t=   307390.4
Qu      77998 E=     -369.6559819237 steps=  836 RMS= 0.65225E-03 Markov E=    -396.3911566     t=   307393.8
Qu      77999 E=     -382.5960671779 steps=  669 RMS= 0.90445E-03 Markov E=    -396.3911566     t=   307396.4
Qu      78000 E=     -390.5005486154 steps=  498 RMS= 0.97499E-03 Markov E=    -396.3911566     t=   307398.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      78001 E=     -382.9763803794 steps=  665 RMS= 0.86179E-03 Markov E=    -396.3911566     t=   307400.5
Qu      78002 E=     -396.3911358348 steps=  498 RMS= 0.82149E-03 Markov E=    -396.3911566     t=   307402.3
Qu      78003 E=     -391.8319247250 steps=  577 RMS= 0.81974E-03 Markov E=    -396.3911358     t=   307404.4
Qu      78004 E=     -381.0690587971 steps=  932 RMS= 0.91014E-03 Markov E=    -396.3911358     t=   307408.5
Qu      78005 E=     -395.7782234512 steps=  379 RMS= 0.79042E-03 Markov E=    -396.3911358     t=   307409.6
Qu      78006 E=     -376.4966890641 steps=  845 RMS= 0.93888E-03 Markov E=    -395.7782235     t=   307413.1
Qu      78007 E=     -395.7782364312 steps=  384 RMS= 0.91700E-03 Markov E=    -395.7782235     t=   307414.2
Qu      78008 E=     -378.0929330266 steps=  760 RMS= 0.95586E-03 Markov E=    -395.7782364     t=   307417.3
Qu      78009 E=     -395.7782421145 steps=  743 RMS= 0.96059E-03 Markov E=    -395.7782364     t=   307420.3
Qu      78010 E=     -392.7543749761 steps=  716 RMS= 0.85919E-03 Markov E=    -395.7782421     t=   307423.1
Qu      78011 E=     -392.8512499518 steps=  768 RMS= 0.94923E-03 Markov E=    -395.7782421     t=   307426.3
Qu      78012 E=     -392.8511836624 steps=  574 RMS= 0.99654E-03 Markov E=    -392.8512500     t=   307428.4
Qu      78013 E=     -392.8512333576 steps=  516 RMS= 0.98127E-03 Markov E=    -392.8511837     t=   307430.2
Qu      78014 E=     -395.1784260631 steps=  638 RMS= 0.87126E-03 Markov E=    -392.8512334     t=   307432.5
Qu      78015 E=     -388.3567501002 steps=  377 RMS= 0.86408E-03 Markov E=    -395.1784261     t=   307433.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78016  did not converge
Qu      78016 E=     -385.2103991408 steps=  982 RMS= 0.16031E-01 Markov E=    -395.1784261     t=   307437.9
Qu      78017 E=     -394.7605258019 steps=  630 RMS= 0.88900E-03 Markov E=    -395.1784261     t=   307440.3
Qu      78018 E=     -393.3897187665 steps=  512 RMS= 0.98203E-03 Markov E=    -395.1784261     t=   307442.0
Qu      78019 E=     -371.8358182883 steps=  626 RMS= 0.80706E-03 Markov E=    -395.1784261     t=   307444.4
Qu      78020 E=     -386.0312289503 steps=  681 RMS= 0.95446E-03 Markov E=    -395.1784261     t=   307447.1
Qu      78021 E=     -391.6301103664 steps=  792 RMS= 0.94011E-03 Markov E=    -395.1784261     t=   307450.4
Qu      78022 E=     -394.8633520545 steps=  562 RMS= 0.96099E-03 Markov E=    -395.1784261     t=   307452.4
Qu      78023 E=     -396.3911509019 steps=  725 RMS= 0.67532E-03 Markov E=    -395.1784261     t=   307455.4
Qu      78024 E=     -392.5563840138 steps=  664 RMS= 0.79524E-03 Markov E=    -396.3911509     t=   307457.9
Qu      78025 E=     -388.2877049725 steps=  710 RMS= 0.97201E-03 Markov E=    -396.3911509     t=   307460.7
Qu      78026 E=     -376.5468345418 steps=  689 RMS= 0.85387E-03 Markov E=    -396.3911509     t=   307463.5
Qu      78027 E=     -391.1401034413 steps=  675 RMS= 0.91262E-03 Markov E=    -396.3911509     t=   307466.1
Qu      78028 E=     -393.2537263647 steps=  699 RMS= 0.85309E-03 Markov E=    -396.3911509     t=   307468.9
Qu      78029 E=     -389.3200010536 steps=  806 RMS= 0.83980E-03 Markov E=    -393.2537264     t=   307472.3
Qu      78030 E=     -394.6900759266 steps=  697 RMS= 0.92096E-03 Markov E=    -393.2537264     t=   307475.1
Qu      78031 E=     -395.7012512528 steps=  430 RMS= 0.94577E-03 Markov E=    -394.6900759     t=   307476.4
WARNING - Quench   78032  did not converge
Qu      78032 E=  1110251.4770269010 steps=10000 RMS=  1.6863     Markov E=    -395.7012513     t=   307530.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      78033 E=     -385.6020147232 steps=  598 RMS= 0.83349E-03 Markov E=    -395.7012513     t=   307532.5
Qu      78034 E=     -387.9346718709 steps=  717 RMS= 0.83923E-03 Markov E=    -395.7012513     t=   307535.4
Qu      78035 E=     -392.1252718348 steps=  878 RMS= 0.81833E-03 Markov E=    -395.7012513     t=   307538.9
Qu      78036 E=     -374.8320716981 steps=  773 RMS= 0.96267E-03 Markov E=    -395.7012513     t=   307542.2
Qu      78037 E=     -391.3197849022 steps=  634 RMS= 0.93817E-03 Markov E=    -395.7012513     t=   307544.6
Qu      78038 E=     -392.9257079804 steps=  575 RMS= 0.98452E-03 Markov E=    -391.3197849     t=   307546.7
Qu      78039 E=     -394.2545441165 steps=  844 RMS= 0.68940E-03 Markov E=    -392.9257080     t=   307550.1
Qu      78040 E=     -386.4426018943 steps=  679 RMS= 0.98727E-03 Markov E=    -394.2545441     t=   307552.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78041  did not converge
Qu      78041 E=  1012501.3454064350 steps=  269 RMS=  168.63     Markov E=    -394.2545441     t=   307554.0
TRP   2 in SEG  1 has failed the amide bond check with angle60.208 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu      78042 E=     -394.5810417628 steps=  590 RMS= 0.93473E-03 Markov E=    -394.2545441     t=   307556.1
Qu      78043 E=     -382.6139993002 steps=  649 RMS= 0.84553E-03 Markov E=    -394.5810418     t=   307558.6
Qu      78044 E=     -393.3866707170 steps=  739 RMS= 0.95175E-03 Markov E=    -394.5810418     t=   307561.5
Qu      78045 E=     -393.7702804482 steps=  587 RMS= 0.99867E-03 Markov E=    -393.3866707     t=   307563.7
Qu      78046 E=     -387.8087710013 steps=  773 RMS= 0.98844E-03 Markov E=    -393.7702804     t=   307566.7
Qu      78047 E=     -390.5903683752 steps=  937 RMS= 0.57009E-03 Markov E=    -393.7702804     t=   307570.6
Qu      78048 E=     -387.4650829951 steps=  803 RMS= 0.64754E-03 Markov E=    -393.7702804     t=   307573.9
Qu      78049 E=     -383.7158568687 steps=  563 RMS= 0.96681E-03 Markov E=    -393.7702804     t=   307575.8
Qu      78050 E=     -384.3858083364 steps=  722 RMS= 0.70663E-03 Markov E=    -393.7702804     t=   307578.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78051  did not converge
Qu      78051 E=     -395.8156603647 steps=  984 RMS= 0.21456E-01 Markov E=    -393.7702804     t=   307583.1
Qu      78052 E=     -392.0517427252 steps=  796 RMS= 0.83646E-03 Markov E=    -395.8156604     t=   307586.4
Qu      78053 E=     -394.8397196738 steps=  364 RMS= 0.77403E-03 Markov E=    -395.8156604     t=   307587.4
Qu      78054 E=     -384.7362922299 steps=  796 RMS= 0.98479E-03 Markov E=    -394.8397197     t=   307590.7
Qu      78055 E=     -392.0356838548 steps=  518 RMS= 0.82583E-03 Markov E=    -394.8397197     t=   307592.5
Qu      78056 E=     2136.7672149101 steps=  456 RMS= 0.92838E-03 Markov E=    -394.8397197     t=   307594.0
Qu      78057 E=     -386.5253242724 steps=  423 RMS= 0.76544E-03 Markov E=    -394.8397197     t=   307595.3
Qu      78058 E=     -388.1747182560 steps=  394 RMS= 0.90739E-03 Markov E=    -394.8397197     t=   307596.5
Qu      78059 E=     -385.7213400643 steps=  477 RMS= 0.96324E-03 Markov E=    -394.8397197     t=   307598.0
Qu      78060 E=     -390.0091840751 steps=  446 RMS= 0.96852E-03 Markov E=    -394.8397197     t=   307599.3
Qu      78061 E=     -387.6403569426 steps=  671 RMS= 0.91506E-03 Markov E=    -394.8397197     t=   307601.6
Qu      78062 E=     -395.7013245830 steps=  585 RMS= 0.89294E-03 Markov E=    -394.8397197     t=   307603.4
Qu      78063 E=     -390.0609698548 steps=  584 RMS= 0.93945E-03 Markov E=    -395.7013246     t=   307605.3
Qu      78064 E=     -369.8966833142 steps=  972 RMS= 0.78152E-03 Markov E=    -395.7013246     t=   307608.7
Qu      78065 E=     2115.6773750986 steps=  616 RMS= 0.97384E-03 Markov E=    -395.7013246     t=   307610.8
Qu      78066 E=     -381.0068757466 steps=  755 RMS= 0.72687E-03 Markov E=    -395.7013246     t=   307613.4
Qu      78067 E=     -395.7012647778 steps=  344 RMS= 0.98219E-03 Markov E=    -395.7013246     t=   307614.3
Qu      78068 E=     -393.9444724390 steps=  807 RMS= 0.99079E-03 Markov E=    -395.7012648     t=   307617.1
Qu      78069 E=     -391.6291863020 steps=  481 RMS= 0.95006E-03 Markov E=    -395.7012648     t=   307618.5
Qu      78070 E=     -384.4456832952 steps= 1371 RMS= 0.86472E-03 Markov E=    -395.7012648     t=   307623.5
Qu      78071 E=     -375.8654535779 steps=  548 RMS= 0.96675E-03 Markov E=    -395.7012648     t=   307625.2
Qu      78072 E=     -391.6296874141 steps=  635 RMS= 0.91385E-03 Markov E=    -395.7012648     t=   307627.3
Qu      78073 E=     -389.9841555405 steps=  901 RMS= 0.92818E-03 Markov E=    -395.7012648     t=   307630.4
Qu      78074 E=     -387.9740962742 steps=  638 RMS= 0.73480E-03 Markov E=    -395.7012648     t=   307632.6
Qu      78075 E=     -389.8186702441 steps=  503 RMS= 0.94422E-03 Markov E=    -395.7012648     t=   307634.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78076  did not converge
Qu      78076 E=     -392.7523608087 steps=  986 RMS=  81.446     Markov E=    -395.7012648     t=   307637.7
Qu      78077 E=     -387.9041780432 steps=  527 RMS= 0.94469E-03 Markov E=    -395.7012648     t=   307639.3
Qu      78078 E=     -381.5015660847 steps=  818 RMS= 0.93249E-03 Markov E=    -395.7012648     t=   307642.2
Qu      78079 E=     -390.6288038586 steps=  522 RMS= 0.79345E-03 Markov E=    -395.7012648     t=   307643.8
Qu      78080 E=     -370.9586118569 steps=  567 RMS= 0.99560E-03 Markov E=    -395.7012648     t=   307645.6
Qu      78081 E=     -387.9393149748 steps=  859 RMS= 0.54534E-03 Markov E=    -395.7012648     t=   307648.6
Qu      78082 E=     -393.9382724251 steps=  484 RMS= 0.82982E-03 Markov E=    -395.7012648     t=   307650.1
Qu      78083 E=     -379.1368815292 steps=  863 RMS= 0.98545E-03 Markov E=    -395.7012648     t=   307652.9
Qu      78084 E=     -386.6898575446 steps=  596 RMS= 0.77339E-03 Markov E=    -395.7012648     t=   307654.8
Qu      78085 E=     -395.7012837417 steps=  383 RMS= 0.90132E-03 Markov E=    -395.7012648     t=   307655.8
Qu      78086 E=     -395.4570028729 steps=  770 RMS= 0.58864E-03 Markov E=    -395.7012837     t=   307658.4
Qu      78087 E=     -395.7088890989 steps=  618 RMS= 0.91241E-03 Markov E=    -395.7012837     t=   307660.4
Qu      78088 E=     -369.6699688619 steps=  840 RMS= 0.94416E-03 Markov E=    -395.7088891     t=   307663.3
Qu      78089 E=     -389.8288897121 steps=  582 RMS= 0.85810E-03 Markov E=    -395.7088891     t=   307665.1
Qu      78090 E=     -391.3647163451 steps=  369 RMS= 0.91107E-03 Markov E=    -395.7088891     t=   307666.1
Qu      78091 E=     -393.8032739321 steps=  479 RMS= 0.89369E-03 Markov E=    -395.7088891     t=   307667.5
Qu      78092 E=     -374.8884928458 steps=  512 RMS= 0.96456E-03 Markov E=    -395.7088891     t=   307669.1
Qu      78093 E=     -375.7736492959 steps= 1039 RMS= 0.97476E-03 Markov E=    -395.7088891     t=   307673.1
Qu      78094 E=     -391.6290997572 steps=  610 RMS= 0.92034E-03 Markov E=    -395.7088891     t=   307675.1
Qu      78095 E=     -378.5008166995 steps=  915 RMS= 0.91429E-03 Markov E=    -395.7088891     t=   307678.4
Qu      78096 E=     -389.1524977662 steps=  374 RMS= 0.94432E-03 Markov E=    -395.7088891     t=   307679.4
Qu      78097 E=     -394.0704380137 steps=  597 RMS= 0.87474E-03 Markov E=    -395.7088891     t=   307681.4
Qu      78098 E=     -391.6292226918 steps=  524 RMS= 0.96409E-03 Markov E=    -395.7088891     t=   307683.0
Qu      78099 E=     -391.6676916560 steps=  789 RMS= 0.99890E-03 Markov E=    -395.7088891     t=   307685.7
Qu      78100 E=     -395.7012948750 steps=  398 RMS= 0.90945E-03 Markov E=    -395.7088891     t=   307686.8
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      78101 E=     -395.7046356555 steps=  777 RMS= 0.80055E-03 Markov E=    -395.7012949     t=   307689.6
Qu      78102 E=     -394.0622262115 steps=  920 RMS= 0.82322E-03 Markov E=    -395.7046357     t=   307693.0
Qu      78103 E=     -390.4283621881 steps=  661 RMS= 0.88093E-03 Markov E=    -394.0622262     t=   307695.2
Qu      78104 E=     -384.1758303833 steps=  754 RMS= 0.86436E-03 Markov E=    -394.0622262     t=   307697.8
Qu      78105 E=     -388.3943094473 steps=  649 RMS= 0.92902E-03 Markov E=    -394.0622262     t=   307700.0
Qu      78106 E=     -391.6044552656 steps=  528 RMS= 0.80727E-03 Markov E=    -394.0622262     t=   307701.6
Qu      78107 E=     -369.5229210402 steps= 1113 RMS= 0.80091E-03 Markov E=    -394.0622262     t=   307705.7
Qu      78108 E=     -394.1806693029 steps=  504 RMS= 0.96310E-03 Markov E=    -394.0622262     t=   307707.2
Qu      78109 E=     -386.2141181889 steps=  673 RMS= 0.94767E-03 Markov E=    -394.1806693     t=   307709.4
Qu      78110 E=     -390.5235206616 steps=  435 RMS= 0.84441E-03 Markov E=    -394.1806693     t=   307710.7
Qu      78111 E=     -380.1674315236 steps=  646 RMS= 0.86427E-03 Markov E=    -394.1806693     t=   307712.8
Qu      78112 E=     -390.1476375701 steps=  452 RMS= 0.95714E-03 Markov E=    -394.1806693     t=   307714.1
Qu      78113 E=     -390.4284157207 steps=  629 RMS= 0.60513E-03 Markov E=    -394.1806693     t=   307716.1
Qu      78114 E=     -394.1804731629 steps=  635 RMS= 0.72484E-03 Markov E=    -394.1806693     t=   307718.2
Qu      78115 E=     -387.1193578715 steps=  792 RMS= 0.98208E-03 Markov E=    -394.1804732     t=   307721.0
Qu      78116 E=     -394.0621023661 steps=  443 RMS= 0.98972E-03 Markov E=    -394.1804732     t=   307722.3
Qu      78117 E=     -388.0802285648 steps=  563 RMS= 0.80866E-03 Markov E=    -394.0621024     t=   307724.1
Qu      78118 E=     -390.0759235781 steps=  605 RMS= 0.57093E-03 Markov E=    -394.0621024     t=   307726.0
Qu      78119 E=     -394.0622105912 steps=  658 RMS= 0.95949E-03 Markov E=    -394.0621024     t=   307728.2
Qu      78120 E=     -390.9183800706 steps=  450 RMS= 0.88983E-03 Markov E=    -394.0622106     t=   307729.5
Qu      78121 E=     -377.9029454781 steps= 1227 RMS= 0.83638E-03 Markov E=    -394.0622106     t=   307734.4
Qu      78122 E=     -377.1095673194 steps=  909 RMS= 0.86688E-03 Markov E=    -394.0622106     t=   307737.7
Qu      78123 E=     -394.0622138635 steps=  649 RMS= 0.92968E-03 Markov E=    -394.0622106     t=   307739.8
Qu      78124 E=     -389.8847275585 steps=  596 RMS= 0.87586E-03 Markov E=    -394.0622139     t=   307741.7
Qu      78125 E=     -393.2995720546 steps=  806 RMS= 0.90123E-03 Markov E=    -394.0622139     t=   307744.6
Qu      78126 E=     -394.7337315420 steps=  478 RMS= 0.95551E-03 Markov E=    -394.0622139     t=   307746.0
Qu      78127 E=     -394.7338624359 steps=  722 RMS= 0.94327E-03 Markov E=    -394.7337315     t=   307748.5
Qu      78128 E=     -394.7338392372 steps=  507 RMS= 0.86259E-03 Markov E=    -394.7338624     t=   307750.1
Qu      78129 E=     -391.1468245076 steps=  665 RMS= 0.86660E-03 Markov E=    -394.7338392     t=   307752.3
Qu      78130 E=     -390.4563659994 steps=  598 RMS= 0.91228E-03 Markov E=    -394.7338392     t=   307754.2
Qu      78131 E=     -377.7452955161 steps=  819 RMS= 0.97333E-03 Markov E=    -394.7338392     t=   307757.2
Qu      78132 E=     -381.9191937177 steps=  645 RMS= 0.86820E-03 Markov E=    -394.7338392     t=   307759.4
Qu      78133 E=     -394.7338663018 steps=  451 RMS= 0.74711E-03 Markov E=    -394.7338392     t=   307760.6
Qu      78134 E=     -394.7338883545 steps=  636 RMS= 0.68345E-03 Markov E=    -394.7338663     t=   307762.8
Qu      78135 E=     -382.3927512131 steps=  662 RMS= 0.91625E-03 Markov E=    -394.7338884     t=   307765.0
Qu      78136 E=     -394.7338550644 steps=  514 RMS= 0.97530E-03 Markov E=    -394.7338884     t=   307766.5
Qu      78137 E=     -390.1573560134 steps=  463 RMS= 0.96045E-03 Markov E=    -394.7338551     t=   307767.8
Qu      78138 E=     -389.2128655038 steps=  787 RMS= 0.85949E-03 Markov E=    -394.7338551     t=   307770.6
Qu      78139 E=     -391.6496296013 steps=  618 RMS= 0.99046E-03 Markov E=    -394.7338551     t=   307772.6
Qu      78140 E=     -390.0720255846 steps=  695 RMS= 0.89992E-03 Markov E=    -394.7338551     t=   307774.9
Qu      78141 E=     -382.3002383567 steps=  873 RMS= 0.92454E-03 Markov E=    -394.7338551     t=   307778.1
Qu      78142 E=     -394.7338240110 steps=  486 RMS= 0.99405E-03 Markov E=    -394.7338551     t=   307779.5
Qu      78143 E=     -390.8532318629 steps=  570 RMS= 0.79757E-03 Markov E=    -394.7338240     t=   307781.3
Qu      78144 E=     -394.7338815931 steps=  623 RMS= 0.78619E-03 Markov E=    -394.7338240     t=   307783.3
Qu      78145 E=     -388.5978856410 steps=  965 RMS= 0.94697E-03 Markov E=    -394.7338816     t=   307787.0
Qu      78146 E=     -382.9620500879 steps=  638 RMS= 0.94687E-03 Markov E=    -394.7338816     t=   307789.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78147  did not converge
Qu      78147 E=   940251.8704708625 steps= 5867 RMS= 0.11274E-01 Markov E=    -394.7338816     t=   307815.8
WARNING - Quench   78148  did not converge
Qu      78148 E=  1033972.5242563700 steps=10000 RMS=  1.2362     Markov E=    -394.7338816     t=   307862.1
Qu      78149 E=     -394.7338837037 steps=  427 RMS= 0.86208E-03 Markov E=    -394.7338816     t=   307863.3
Qu      78150 E=     -394.7338578269 steps=  755 RMS= 0.95857E-03 Markov E=    -394.7338837     t=   307865.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      78151 E=     -385.0548846772 steps=  593 RMS= 0.82888E-03 Markov E=    -394.7338578     t=   307867.9
Qu      78152 E=     -370.1177146038 steps= 1317 RMS= 0.63116E-03 Markov E=    -394.7338578     t=   307872.6
Qu      78153 E=     -391.6790922857 steps=  808 RMS= 0.93385E-03 Markov E=    -394.7338578     t=   307875.5
Qu      78154 E=     -390.7427299980 steps=  727 RMS= 0.92122E-03 Markov E=    -394.7338578     t=   307878.1
WARNING - Quench   78155  did not converge
Qu      78155 E=   968843.5203273671 steps=10000 RMS=  2.1347     Markov E=    -394.7338578     t=   307923.0
Qu      78156 E=     -390.0374231519 steps=  719 RMS= 0.66822E-03 Markov E=    -394.7338578     t=   307925.5
Qu      78157 E=     -394.7342667934 steps=  794 RMS= 0.67865E-03 Markov E=    -394.7338578     t=   307928.2
Qu      78158 E=     -385.0547895531 steps=  710 RMS= 0.71858E-03 Markov E=    -394.7342668     t=   307930.6
Qu      78159 E=     -390.1214013160 steps=  736 RMS= 0.70719E-03 Markov E=    -394.7342668     t=   307933.1
Qu      78160 E=     -361.5865224579 steps=  793 RMS= 0.97071E-03 Markov E=    -394.7342668     t=   307935.9
Qu      78161 E=     -376.4533747703 steps=  696 RMS= 0.93765E-03 Markov E=    -394.7342668     t=   307938.1
Qu      78162 E=     -394.7337124649 steps=  391 RMS= 0.90645E-03 Markov E=    -394.7342668     t=   307939.1
Qu      78163 E=     -392.2590282600 steps=  549 RMS= 0.96505E-03 Markov E=    -394.7337125     t=   307940.7
Qu      78164 E=     -381.2140036385 steps=  632 RMS= 0.99798E-03 Markov E=    -392.2590283     t=   307942.9
Qu      78165 E=     -390.1152053328 steps=  721 RMS= 0.87747E-03 Markov E=    -392.2590283     t=   307945.3
Qu      78166 E=     -394.3787161096 steps=  835 RMS= 0.72106E-03 Markov E=    -392.2590283     t=   307948.2
Qu      78167 E=     -394.3626571306 steps=  693 RMS= 0.83725E-03 Markov E=    -394.3787161     t=   307950.6
Qu      78168 E=     -386.5765746232 steps=  691 RMS= 0.85911E-03 Markov E=    -394.3626571     t=   307952.9
Qu      78169 E=     -381.7102987090 steps=  657 RMS= 0.98205E-03 Markov E=    -394.3626571     t=   307955.0
Qu      78170 E=     -391.0108905561 steps=  554 RMS= 0.70036E-03 Markov E=    -394.3626571     t=   307956.7
Qu      78171 E=     -390.0468704919 steps=  472 RMS= 0.69055E-03 Markov E=    -394.3626571     t=   307958.1
Qu      78172 E=     -369.7833256121 steps=  782 RMS= 0.86189E-03 Markov E=    -394.3626571     t=   307960.5
Qu      78173 E=     -393.0631295032 steps=  470 RMS= 0.86096E-03 Markov E=    -394.3626571     t=   307961.9
Qu      78174 E=     -386.0055349780 steps=  888 RMS= 0.86213E-03 Markov E=    -393.0631295     t=   307965.1
Qu      78175 E=     -391.1126506897 steps=  649 RMS= 0.76569E-03 Markov E=    -393.0631295     t=   307967.3
Qu      78176 E=     -393.0630554915 steps=  611 RMS= 0.96179E-03 Markov E=    -393.0631295     t=   307969.4
Qu      78177 E=     -388.1476523677 steps=  696 RMS= 0.79152E-03 Markov E=    -393.0630555     t=   307971.7
Qu      78178 E=     -389.9889042652 steps=  792 RMS= 0.94382E-03 Markov E=    -393.0630555     t=   307974.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78179  did not converge
Qu      78179 E=     -377.8837542292 steps=  991 RMS= 0.12826     Markov E=    -393.0630555     t=   307978.4
Qu      78180 E=     -387.7612140440 steps=  717 RMS= 0.69800E-03 Markov E=    -393.0630555     t=   307980.9
Qu      78181 E=     -391.2619006249 steps=  646 RMS= 0.98021E-03 Markov E=    -393.0630555     t=   307982.9
Qu      78182 E=     -389.0811183012 steps=  713 RMS= 0.92077E-03 Markov E=    -393.0630555     t=   307985.3
Qu      78183 E=     -390.8148580593 steps=  894 RMS= 0.63008E-03 Markov E=    -393.0630555     t=   307988.6
Qu      78184 E=     -355.9318469229 steps=  747 RMS= 0.89507E-03 Markov E=    -393.0630555     t=   307991.2
Qu      78185 E=     -392.1789750670 steps=  765 RMS= 0.93252E-03 Markov E=    -393.0630555     t=   307993.7
Qu      78186 E=     -389.2637234440 steps=  773 RMS= 0.79505E-03 Markov E=    -393.0630555     t=   307996.4
Qu      78187 E=     -389.0221256811 steps=  620 RMS= 0.75976E-03 Markov E=    -393.0630555     t=   307998.4
Qu      78188 E=     -386.9201841283 steps=  816 RMS= 0.99971E-03 Markov E=    -393.0630555     t=   308001.3
Qu      78189 E=     -355.9017238931 steps=  760 RMS= 0.98155E-03 Markov E=    -393.0630555     t=   308004.0
Qu      78190 E=     -358.7904316656 steps=  673 RMS= 0.85984E-03 Markov E=    -393.0630555     t=   308006.3
Qu      78191 E=     -381.6830642414 steps=  850 RMS= 0.96144E-03 Markov E=    -393.0630555     t=   308009.1
Qu      78192 E=     -389.2910470324 steps=  811 RMS= 0.87445E-03 Markov E=    -393.0630555     t=   308012.0
Qu      78193 E=     -389.8118221694 steps=  665 RMS= 0.88208E-03 Markov E=    -393.0630555     t=   308014.2
Qu      78194 E=     -390.4316701882 steps=  631 RMS= 0.93402E-03 Markov E=    -393.0630555     t=   308016.2
Qu      78195 E=     -391.8430275498 steps=  621 RMS= 0.97588E-03 Markov E=    -393.0630555     t=   308018.3
Qu      78196 E=     -394.4239194239 steps=  687 RMS= 0.91559E-03 Markov E=    -393.0630555     t=   308020.7
Qu      78197 E=     -382.2740690923 steps=  588 RMS= 0.81556E-03 Markov E=    -394.4239194     t=   308022.7
Qu      78198 E=     -393.6362414784 steps=  661 RMS= 0.87931E-03 Markov E=    -394.4239194     t=   308025.5
Qu      78199 E=     -383.3990591851 steps=  609 RMS= 0.98515E-03 Markov E=    -394.4239194     t=   308027.5
Qu      78200 E=     -394.4239066566 steps=  384 RMS= 0.79675E-03 Markov E=    -394.4239194     t=   308028.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      78201 E=     -390.2510305603 steps=  474 RMS= 0.89473E-03 Markov E=    -394.4239067     t=   308030.1
Qu      78202 E=     -387.0177474648 steps=  447 RMS= 0.90462E-03 Markov E=    -394.4239067     t=   308031.4
Qu      78203 E=     -395.0747648707 steps=  512 RMS= 0.94926E-03 Markov E=    -394.4239067     t=   308033.1
Qu      78204 E=     -364.9045109591 steps=  970 RMS= 0.84951E-03 Markov E=    -395.0747649     t=   308037.4
Qu      78205 E=     -386.5576972140 steps=  692 RMS= 0.83453E-03 Markov E=    -395.0747649     t=   308039.8
Qu      78206 E=     -396.8966418409 steps=  695 RMS= 0.87762E-03 Markov E=    -395.0747649     t=   308042.3
Qu      78207 E=     -396.8662515066 steps=  325 RMS= 0.86157E-03 Markov E=    -396.8966418     t=   308043.2
Qu      78208 E=     -384.8655830061 steps=  749 RMS= 0.72705E-03 Markov E=    -396.8966418     t=   308045.9
Qu      78209 E=     -389.5276632716 steps=  706 RMS= 0.83089E-03 Markov E=    -396.8966418     t=   308048.4
Qu      78210 E=     2807.4355700252 steps=  588 RMS= 0.99950E-03 Markov E=    -396.8966418     t=   308050.3
Qu      78211 E=     -388.4128159754 steps=  449 RMS= 0.80041E-03 Markov E=    -396.8966418     t=   308051.6
Qu      78212 E=     -380.1217525794 steps=  740 RMS= 0.92479E-03 Markov E=    -396.8966418     t=   308054.2
Qu      78213 E=     2104.6206096207 steps=  737 RMS= 0.83979E-03 Markov E=    -396.8966418     t=   308056.8
Qu      78214 E=     -394.9183164999 steps=  457 RMS= 0.96638E-03 Markov E=    -396.8966418     t=   308058.2
Qu      78215 E=     -396.8662214202 steps=  450 RMS= 0.94636E-03 Markov E=    -396.8966418     t=   308059.6
Qu      78216 E=     -385.2338453818 steps=  495 RMS= 0.93968E-03 Markov E=    -396.8662214     t=   308061.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78217  did not converge
Qu      78217 E=     -382.0527038666 steps=  986 RMS= 0.57049E-02 Markov E=    -396.8662214     t=   308065.0
Qu      78218 E=     -394.9187021828 steps=  558 RMS= 0.78568E-03 Markov E=    -396.8662214     t=   308066.8
Qu      78219 E=     -393.9281080967 steps=  669 RMS= 0.97549E-03 Markov E=    -396.8662214     t=   308069.1
Qu      78220 E=     -393.0737505835 steps=  525 RMS= 0.90748E-03 Markov E=    -396.8662214     t=   308070.8
Qu      78221 E=     -386.9802657544 steps=  774 RMS= 0.96566E-03 Markov E=    -396.8662214     t=   308073.6
Qu      78222 E=     -390.6233290266 steps=  640 RMS= 0.99843E-03 Markov E=    -396.8662214     t=   308075.8
Qu      78223 E=     -380.5914659087 steps=  629 RMS= 0.99068E-03 Markov E=    -396.8662214     t=   308078.0
Qu      78224 E=     -386.7398519409 steps=  491 RMS= 0.96743E-03 Markov E=    -396.8662214     t=   308079.5
Qu      78225 E=     -390.9310050611 steps=  534 RMS= 0.89397E-03 Markov E=    -396.8662214     t=   308081.2
Qu      78226 E=     -389.7626141125 steps=  679 RMS= 0.93787E-03 Markov E=    -396.8662214     t=   308083.6
Qu      78227 E=     -386.6516355301 steps=  909 RMS= 0.62693E-03 Markov E=    -396.8662214     t=   308086.9
Qu      78228 E=     -388.7166676136 steps=  510 RMS= 0.99430E-03 Markov E=    -396.8662214     t=   308088.5
WARNING - Quench   78229  did not converge
Qu      78229 E=  1032474.5225831600 steps=10000 RMS=  7.2258     Markov E=    -396.8662214     t=   308134.3
Qu      78230 E=     -396.8662455479 steps=  333 RMS= 0.97208E-03 Markov E=    -396.8662214     t=   308135.2
Qu      78231 E=     -372.8099623673 steps=  905 RMS= 0.59939E-03 Markov E=    -396.8662455     t=   308138.5
Qu      78232 E=     -388.6000451038 steps=  889 RMS= 0.63400E-03 Markov E=    -396.8662455     t=   308141.7
Qu      78233 E=     -388.9792031231 steps=  595 RMS= 0.94408E-03 Markov E=    -396.8662455     t=   308143.7
Qu      78234 E=     -381.8124714176 steps=  809 RMS= 0.79192E-03 Markov E=    -396.8662455     t=   308146.7
Qu      78235 E=     -396.8662459029 steps=  323 RMS= 0.95246E-03 Markov E=    -396.8662455     t=   308147.6
Qu      78236 E=     -396.8662738377 steps=  654 RMS= 0.93743E-03 Markov E=    -396.8662459     t=   308149.9
Qu      78237 E=     -381.1803299276 steps= 1479 RMS= 0.67140E-03 Markov E=    -396.8662738     t=   308156.0
Qu      78238 E=     -384.0734048348 steps=  843 RMS= 0.83313E-03 Markov E=    -396.8662738     t=   308159.0
Qu      78239 E=     -396.8662695999 steps=  355 RMS= 0.88334E-03 Markov E=    -396.8662738     t=   308159.9
WARNING - Quench   78240  did not converge
Qu      78240 E=   605328.5672768638 steps=10000 RMS=  6.4671     Markov E=    -396.8662696     t=   308205.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78241  did not converge
Qu      78241 E=  1032393.4874766510 steps= 9499 RMS= 0.23283E-01 Markov E=    -396.8662696     t=   308250.0
Qu      78242 E=     -375.1252632429 steps=  718 RMS= 0.95054E-03 Markov E=    -396.8662696     t=   308252.4
Qu      78243 E=     -394.4480912071 steps=  517 RMS= 0.97771E-03 Markov E=    -396.8662696     t=   308254.1
Qu      78244 E=     -391.2576190504 steps=  583 RMS= 0.97961E-03 Markov E=    -394.4480912     t=   308256.0
Qu      78245 E=     -368.5638838363 steps=  654 RMS= 0.97928E-03 Markov E=    -394.4480912     t=   308258.3
Qu      78246 E=     -389.5068503651 steps=  694 RMS= 0.99589E-03 Markov E=    -394.4480912     t=   308260.7
Qu      78247 E=     -369.9927316485 steps=  650 RMS= 0.76603E-03 Markov E=    -394.4480912     t=   308262.9
Qu      78248 E=     -386.2843555796 steps=  510 RMS= 0.94795E-03 Markov E=    -394.4480912     t=   308264.5
Qu      78249 E=     -395.5412901296 steps=  858 RMS= 0.91195E-03 Markov E=    -394.4480912     t=   308267.8
Qu      78250 E=     -388.6837801575 steps=  417 RMS= 0.84563E-03 Markov E=    -395.5412901     t=   308269.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      78251 E=     -382.0007455027 steps= 1189 RMS= 0.73735E-03 Markov E=    -395.5412901     t=   308273.5
Qu      78252 E=     -384.2092521764 steps=  656 RMS= 0.98428E-03 Markov E=    -395.5412901     t=   308275.7
Qu      78253 E=     -391.5757440170 steps=  437 RMS= 0.87651E-03 Markov E=    -395.5412901     t=   308277.0
Qu      78254 E=     -390.9299838144 steps=  343 RMS= 0.81642E-03 Markov E=    -395.5412901     t=   308277.9
Qu      78255 E=     -373.2590163148 steps=  949 RMS= 0.84825E-03 Markov E=    -395.5412901     t=   308281.4
Qu      78256 E=     -381.0654125904 steps=  690 RMS= 0.52703E-03 Markov E=    -395.5412901     t=   308283.8
Qu      78257 E=     -390.6977912513 steps=  644 RMS= 0.87002E-03 Markov E=    -395.5412901     t=   308286.0
Qu      78258 E=     -389.5400042914 steps=  819 RMS= 0.91058E-03 Markov E=    -395.5412901     t=   308289.0
Qu      78259 E=     -382.0109059950 steps=  444 RMS= 0.99652E-03 Markov E=    -395.5412901     t=   308290.4
Qu      78260 E=     -369.2083128020 steps=  691 RMS= 0.92310E-03 Markov E=    -395.5412901     t=   308292.7
Qu      78261 E=     -389.7263958168 steps=  456 RMS= 0.96290E-03 Markov E=    -395.5412901     t=   308294.1
Qu      78262 E=     -370.5321354731 steps=  703 RMS= 0.82793E-03 Markov E=    -395.5412901     t=   308296.5
Qu      78263 E=     -391.9941236802 steps=  442 RMS= 0.78626E-03 Markov E=    -395.5412901     t=   308297.8
Qu      78264 E=     -384.1015807371 steps=  376 RMS= 0.62631E-03 Markov E=    -395.5412901     t=   308298.8
Qu      78265 E=     -391.2045302933 steps=  707 RMS= 0.88008E-03 Markov E=    -395.5412901     t=   308301.3
Qu      78266 E=     -371.8492680200 steps=  877 RMS= 0.81138E-03 Markov E=    -395.5412901     t=   308304.4
Qu      78267 E=     -385.6900466670 steps=  591 RMS= 0.79813E-03 Markov E=    -395.5412901     t=   308306.4
Qu      78268 E=     -395.5412944938 steps=  385 RMS= 0.83935E-03 Markov E=    -395.5412901     t=   308307.5
Qu      78269 E=     2113.5841309036 steps=  709 RMS= 0.92154E-03 Markov E=    -395.5412945     t=   308310.0
Qu      78270 E=     -387.8243951979 steps=  391 RMS= 0.98641E-03 Markov E=    -395.5412945     t=   308311.1
Qu      78271 E=     -391.1659905285 steps=  474 RMS= 0.96812E-03 Markov E=    -395.5412945     t=   308312.6
Qu      78272 E=     -391.5757344608 steps=  438 RMS= 0.82576E-03 Markov E=    -395.5412945     t=   308313.9
Qu      78273 E=     -363.3943466642 steps=  745 RMS= 0.90716E-03 Markov E=    -395.5412945     t=   308316.5
Qu      78274 E=     -378.4284512302 steps=  762 RMS= 0.97839E-03 Markov E=    -395.5412945     t=   308319.3
Qu      78275 E=     -385.9462783228 steps=  526 RMS= 0.82857E-03 Markov E=    -395.5412945     t=   308321.0
Qu      78276 E=     -388.0421132336 steps=  585 RMS= 0.97727E-03 Markov E=    -395.5412945     t=   308322.9
Qu      78277 E=     -387.0412675367 steps=  521 RMS= 0.97977E-03 Markov E=    -395.5412945     t=   308324.6
Qu      78278 E=     -392.4705707109 steps=  532 RMS= 0.83297E-03 Markov E=    -395.5412945     t=   308326.3
Qu      78279 E=     -395.5412847478 steps=  323 RMS= 0.84475E-03 Markov E=    -395.5412945     t=   308327.1
Qu      78280 E=     -377.9641111541 steps=  505 RMS= 0.91206E-03 Markov E=    -395.5412847     t=   308328.7
Qu      78281 E=     -395.5412975044 steps=  301 RMS= 0.73726E-03 Markov E=    -395.5412847     t=   308329.5
Qu      78282 E=     -381.6465961044 steps=  771 RMS= 0.93940E-03 Markov E=    -395.5412975     t=   308332.3
Qu      78283 E=     -390.0837970631 steps=  522 RMS= 0.89038E-03 Markov E=    -395.5412975     t=   308333.9
Qu      78284 E=     -386.5030713282 steps=  697 RMS= 0.83146E-03 Markov E=    -395.5412975     t=   308336.3
Qu      78285 E=     -372.3635606203 steps=  863 RMS= 0.94604E-03 Markov E=    -395.5412975     t=   308339.5
Qu      78286 E=     -380.8134041121 steps=  900 RMS= 0.89639E-03 Markov E=    -395.5412975     t=   308342.7
WARNING - Quench   78287  did not converge
Qu      78287 E=  1792114.4177933490 steps=10000 RMS= 0.74539     Markov E=    -395.5412975     t=   308389.1
Qu      78288 E=     -382.1692337765 steps=  523 RMS= 0.97588E-03 Markov E=    -395.5412975     t=   308390.7
Qu      78289 E=     -392.4426451705 steps=  546 RMS= 0.93266E-03 Markov E=    -395.5412975     t=   308392.5
Qu      78290 E=     -392.0125971885 steps=  557 RMS= 0.84200E-03 Markov E=    -395.5412975     t=   308394.3
Qu      78291 E=     -382.4378951172 steps=  673 RMS= 0.76573E-03 Markov E=    -395.5412975     t=   308396.6
Qu      78292 E=     -389.7263341765 steps=  353 RMS= 0.80188E-03 Markov E=    -395.5412975     t=   308397.6
Qu      78293 E=     -374.5339178666 steps=  890 RMS= 0.82867E-03 Markov E=    -395.5412975     t=   308400.9
Qu      78294 E=     -371.2226755618 steps=  750 RMS= 0.75281E-03 Markov E=    -395.5412975     t=   308403.5
Qu      78295 E=     -373.5357159131 steps=  471 RMS= 0.84982E-03 Markov E=    -395.5412975     t=   308404.9
Qu      78296 E=     -392.0125873349 steps=  519 RMS= 0.97822E-03 Markov E=    -395.5412975     t=   308406.6
Qu      78297 E=     -390.8266451761 steps=  642 RMS= 0.63738E-03 Markov E=    -392.0125873     t=   308408.8
Qu      78298 E=     -380.6987910897 steps=  471 RMS= 0.90217E-03 Markov E=    -390.8266452     t=   308410.2
Qu      78299 E=     -361.0107456906 steps=  892 RMS= 0.97671E-03 Markov E=    -390.8266452     t=   308413.5
Qu      78300 E=     -386.1054470452 steps=  874 RMS= 0.62460E-03 Markov E=    -390.8266452     t=   308416.7
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      78301 E=     -387.7082270267 steps=  645 RMS= 0.81745E-03 Markov E=    -386.1054470     t=   308418.9
Qu      78302 E=     -387.7081582646 steps=  354 RMS= 0.91511E-03 Markov E=    -387.7082270     t=   308419.8
Qu      78303 E=     -386.9966134023 steps=  870 RMS= 0.95074E-03 Markov E=    -387.7081583     t=   308422.9
Qu      78304 E=     -377.0223797891 steps=  523 RMS= 0.93692E-03 Markov E=    -386.9966134     t=   308424.5
Qu      78305 E=     -383.0334541822 steps=  717 RMS= 0.98973E-03 Markov E=    -386.9966134     t=   308426.9
Qu      78306 E=     -386.9966105595 steps=  372 RMS= 0.87283E-03 Markov E=    -386.9966134     t=   308427.8
Qu      78307 E=     -383.4566908495 steps=  436 RMS= 0.89236E-03 Markov E=    -386.9966106     t=   308429.1
Qu      78308 E=     -380.3131875619 steps=  775 RMS= 0.87026E-03 Markov E=    -386.9966106     t=   308431.7
Qu      78309 E=     -379.7531649944 steps=  649 RMS= 0.95225E-03 Markov E=    -386.9966106     t=   308433.8
Qu      78310 E=     -384.3851386681 steps=  415 RMS= 0.84213E-03 Markov E=    -386.9966106     t=   308434.9
Qu      78311 E=     -384.6005305422 steps=  526 RMS= 0.95011E-03 Markov E=    -384.3851387     t=   308436.5
Qu      78312 E=     -384.6968852386 steps=  658 RMS= 0.71037E-03 Markov E=    -384.6005305     t=   308438.6
Qu      78313 E=     -389.0354378997 steps=  911 RMS= 0.90818E-03 Markov E=    -384.6968852     t=   308441.8
Qu      78314 E=     -390.8183442745 steps=  536 RMS= 0.93095E-03 Markov E=    -389.0354379     t=   308443.5
Qu      78315 E=     -390.2212955303 steps=  473 RMS= 0.90477E-03 Markov E=    -390.8183443     t=   308444.8
Qu      78316 E=     -390.9057936776 steps=  602 RMS= 0.98426E-03 Markov E=    -390.2212955     t=   308446.8
Qu      78317 E=     -388.6638429319 steps=  513 RMS= 0.89020E-03 Markov E=    -390.9057937     t=   308448.3
Qu      78318 E=     -388.9560289790 steps=  448 RMS= 0.79656E-03 Markov E=    -390.9057937     t=   308449.6
Qu      78319 E=     -383.4992795078 steps=  890 RMS= 0.76905E-03 Markov E=    -390.9057937     t=   308452.7
Qu      78320 E=     -398.8896399287 steps=  903 RMS= 0.87554E-03 Markov E=    -390.9057937     t=   308456.1
Qu      78321 E=     -398.7943262279 steps=  530 RMS= 0.95354E-03 Markov E=    -398.8896399     t=   308457.7
Qu      78322 E=     -388.0393379628 steps=  489 RMS= 0.84857E-03 Markov E=    -398.7943262     t=   308459.1
Qu      78323 E=     -400.3280745029 steps=  531 RMS= 0.83013E-03 Markov E=    -398.7943262     t=   308460.8
Qu      78324 E=     -393.0396342579 steps=  572 RMS= 0.98591E-03 Markov E=    -400.3280745     t=   308462.6
Qu      78325 E=     -392.1947478060 steps=  770 RMS= 0.98618E-03 Markov E=    -400.3280745     t=   308465.3
Qu      78326 E=     -398.7943151775 steps=  423 RMS= 0.92474E-03 Markov E=    -400.3280745     t=   308466.5
Qu      78327 E=     -400.3285026676 steps=  359 RMS= 0.97315E-03 Markov E=    -400.3280745     t=   308467.4
Qu      78328 E=     -400.3284923929 steps=  433 RMS= 0.90664E-03 Markov E=    -400.3285027     t=   308468.6
Qu      78329 E=     -400.3284917992 steps=  320 RMS= 0.92848E-03 Markov E=    -400.3284924     t=   308469.4
Qu      78330 E=     -393.9244731450 steps=  573 RMS= 0.80639E-03 Markov E=    -400.3284918     t=   308471.3
Qu      78331 E=     -394.0928146074 steps=  717 RMS= 0.97642E-03 Markov E=    -400.3284918     t=   308473.7
Qu      78332 E=     -380.8636570177 steps=  817 RMS= 0.98709E-03 Markov E=    -400.3284918     t=   308476.5
Qu      78333 E=     -398.7943258024 steps=  475 RMS= 0.84629E-03 Markov E=    -400.3284918     t=   308478.0
Qu      78334 E=     -392.6061454464 steps=  604 RMS= 0.67127E-03 Markov E=    -400.3284918     t=   308479.9
Qu      78335 E=     -400.3284769792 steps=  284 RMS= 0.83397E-03 Markov E=    -400.3284918     t=   308480.6
Qu      78336 E=     -384.0758181844 steps=  722 RMS= 0.78722E-03 Markov E=    -400.3284770     t=   308483.0
Qu      78337 E=     -386.2471793012 steps=  853 RMS= 0.77275E-03 Markov E=    -400.3284770     t=   308486.0
Qu      78338 E=     -398.7943197853 steps=  604 RMS= 0.69528E-03 Markov E=    -400.3284770     t=   308488.0
Qu      78339 E=     -400.3285511554 steps=  589 RMS= 0.92674E-03 Markov E=    -400.3284770     t=   308489.8
Qu      78340 E=     -387.2698983844 steps=  904 RMS= 0.93915E-03 Markov E=    -400.3285512     t=   308493.2
WARNING - Quench   78341  did not converge
Qu      78341 E=  1034718.6277167670 steps=10000 RMS=  3.6680     Markov E=    -400.3285512     t=   308537.3
Qu      78342 E=     -401.8897370804 steps=  339 RMS= 0.98392E-03 Markov E=    -400.3285512     t=   308538.2
Qu      78343 E=     -392.6924199099 steps=  480 RMS= 0.96475E-03 Markov E=    -401.8897371     t=   308539.6
Qu      78344 E=     -401.8897943788 steps=  600 RMS= 0.98137E-03 Markov E=    -401.8897371     t=   308541.6
Qu      78345 E=     -385.4651595455 steps=  757 RMS= 0.97943E-03 Markov E=    -401.8897944     t=   308544.1
Qu      78346 E=     -394.5364416619 steps=  469 RMS= 0.98763E-03 Markov E=    -401.8897944     t=   308545.4
Qu      78347 E=     -401.8897909536 steps=  633 RMS= 0.75941E-03 Markov E=    -401.8897944     t=   308547.5
Qu      78348 E=     -395.2140707980 steps=  504 RMS= 0.70596E-03 Markov E=    -401.8897910     t=   308549.0
Qu      78349 E=     -401.8897861397 steps=  351 RMS= 0.67199E-03 Markov E=    -401.8897910     t=   308550.0
Qu      78350 E=     -401.8897739417 steps=  350 RMS= 0.98261E-03 Markov E=    -401.8897861     t=   308550.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      78351 E=     3288.1678108375 steps=  582 RMS= 0.94202E-03 Markov E=    -401.8897739     t=   308552.7
Qu      78352 E=     -401.8897845138 steps=  419 RMS= 0.93795E-03 Markov E=    -401.8897739     t=   308553.9
Qu      78353 E=     -398.8496623801 steps=  508 RMS= 0.72570E-03 Markov E=    -401.8897845     t=   308555.4
Qu      78354 E=     -382.7888132901 steps=  731 RMS= 0.98436E-03 Markov E=    -401.8897845     t=   308558.0
Qu      78355 E=     -375.4167993036 steps=  632 RMS= 0.82013E-03 Markov E=    -401.8897845     t=   308560.2
Qu      78356 E=     -401.1537605242 steps=  434 RMS= 0.66606E-03 Markov E=    -401.8897845     t=   308561.4
Qu      78357 E=     -401.1588809797 steps=  522 RMS= 0.75624E-03 Markov E=    -401.1537605     t=   308562.9
Qu      78358 E=     -398.6313847988 steps=  465 RMS= 0.94903E-03 Markov E=    -401.1588810     t=   308564.3
Qu      78359 E=     -401.8400740495 steps=  595 RMS= 0.49854E-03 Markov E=    -398.6313848     t=   308566.2
Qu      78360 E=     -396.2530170039 steps=  616 RMS= 0.83627E-03 Markov E=    -401.8400740     t=   308568.3
Qu      78361 E=     -384.4915951177 steps=  486 RMS= 0.88057E-03 Markov E=    -401.8400740     t=   308569.8
Qu      78362 E=     -400.5349475549 steps=  676 RMS= 0.97197E-03 Markov E=    -401.8400740     t=   308572.0
Qu      78363 E=     -400.5349316672 steps=  399 RMS= 0.94498E-03 Markov E=    -400.5349476     t=   308573.1
Qu      78364 E=     -401.8400557637 steps=  595 RMS= 0.95912E-03 Markov E=    -400.5349317     t=   308575.0
Qu      78365 E=     -394.2563639491 steps=  656 RMS= 0.59872E-03 Markov E=    -401.8400558     t=   308577.2
Qu      78366 E=     -401.8400408497 steps=  321 RMS= 0.96145E-03 Markov E=    -401.8400558     t=   308578.0
Qu      78367 E=     -399.3717882996 steps=  802 RMS= 0.80494E-03 Markov E=    -401.8400408     t=   308580.7
Qu      78368 E=     -385.0447793577 steps=  707 RMS= 0.99461E-03 Markov E=    -401.8400408     t=   308583.0
Qu      78369 E=     -389.2264199507 steps=  473 RMS= 0.75994E-03 Markov E=    -401.8400408     t=   308584.4
Qu      78370 E=     -400.5349412544 steps=  378 RMS= 0.81802E-03 Markov E=    -401.8400408     t=   308585.4
Qu      78371 E=     -401.8400589341 steps=  556 RMS= 0.99782E-03 Markov E=    -401.8400408     t=   308587.1
Qu      78372 E=     -401.8400450085 steps=  341 RMS= 0.98953E-03 Markov E=    -401.8400589     t=   308588.0
Qu      78373 E=     -387.9977233580 steps=  502 RMS= 0.82807E-03 Markov E=    -401.8400450     t=   308589.5
Qu      78374 E=     -393.7670440971 steps=  600 RMS= 0.78785E-03 Markov E=    -401.8400450     t=   308591.5
Qu      78375 E=     -400.5349530122 steps=  450 RMS= 0.95132E-03 Markov E=    -401.8400450     t=   308592.8
Qu      78376 E=     -394.7870038583 steps=  477 RMS= 0.93115E-03 Markov E=    -401.8400450     t=   308594.1
Qu      78377 E=     -392.7409270292 steps=  581 RMS= 0.66550E-03 Markov E=    -401.8400450     t=   308596.0
Qu      78378 E=     -393.7747836945 steps=  569 RMS= 0.93267E-03 Markov E=    -401.8400450     t=   308597.7
Qu      78379 E=     -399.5009604029 steps=  741 RMS= 0.72697E-03 Markov E=    -401.8400450     t=   308600.2
Qu      78380 E=     -397.0651187469 steps=  544 RMS= 0.80815E-03 Markov E=    -399.5009604     t=   308601.9
Qu      78381 E=     -399.5009626309 steps=  604 RMS= 0.87828E-03 Markov E=    -399.5009604     t=   308603.8
Qu      78382 E=     -399.5008858271 steps=  423 RMS= 0.93086E-03 Markov E=    -399.5009626     t=   308605.0
Qu      78383 E=     -395.3634935509 steps=  606 RMS= 0.69896E-03 Markov E=    -399.5008858     t=   308606.8
Qu      78384 E=     -383.4181077630 steps=  711 RMS= 0.99254E-03 Markov E=    -399.5008858     t=   308609.2
Qu      78385 E=     -399.4381558242 steps=  748 RMS= 0.93107E-03 Markov E=    -399.5008858     t=   308611.7
Qu      78386 E=     -399.5009305922 steps=  636 RMS= 0.95605E-03 Markov E=    -399.4381558     t=   308613.7
Qu      78387 E=     -392.6170112153 steps=  467 RMS= 0.97216E-03 Markov E=    -399.5009306     t=   308615.1
Qu      78388 E=     -393.5407388731 steps=  505 RMS= 0.87658E-03 Markov E=    -399.5009306     t=   308616.5
Qu      78389 E=     -397.0651701375 steps=  591 RMS= 0.86356E-03 Markov E=    -399.5009306     t=   308618.4
Qu      78390 E=     -396.7136983720 steps=  680 RMS= 0.94174E-03 Markov E=    -397.0651701     t=   308620.6
Qu      78391 E=     -390.5722111842 steps=  514 RMS= 0.95894E-03 Markov E=    -396.7136984     t=   308622.2
Qu      78392 E=     -391.2402708587 steps=  584 RMS= 0.87016E-03 Markov E=    -396.7136984     t=   308624.0
Qu      78393 E=     -393.4664803771 steps=  619 RMS= 0.97876E-03 Markov E=    -396.7136984     t=   308626.0
Qu      78394 E=     -394.1179335174 steps=  417 RMS= 0.88119E-03 Markov E=    -393.4664804     t=   308627.2
Qu      78395 E=     -374.5530872009 steps=  839 RMS= 0.89800E-03 Markov E=    -394.1179335     t=   308630.2
Qu      78396 E=     -391.9610972319 steps=  489 RMS= 0.92849E-03 Markov E=    -394.1179335     t=   308631.7
Qu      78397 E=     -397.8372355253 steps=  517 RMS= 0.93337E-03 Markov E=    -394.1179335     t=   308633.3
Qu      78398 E=     -369.1378692828 steps=  838 RMS= 0.99272E-03 Markov E=    -397.8372355     t=   308636.3
Qu      78399 E=     -391.1902217378 steps=  438 RMS= 0.85824E-03 Markov E=    -397.8372355     t=   308637.5
WARNING - Quench   78400  did not converge
Qu      78400 E=  1792116.2203972670 steps=10000 RMS=  21.224     Markov E=    -397.8372355     t=   308682.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      78401 E=     -397.8372229072 steps=  379 RMS= 0.88200E-03 Markov E=    -397.8372355     t=   308683.7
Qu      78402 E=     -390.4372555185 steps=  710 RMS= 0.92784E-03 Markov E=    -397.8372229     t=   308686.1
Qu      78403 E=     -397.9605017243 steps=  558 RMS= 0.96962E-03 Markov E=    -397.8372229     t=   308687.9
Qu      78404 E=     -385.8795715675 steps= 1049 RMS= 0.62477E-03 Markov E=    -397.9605017     t=   308691.8
Qu      78405 E=     -371.9561583190 steps=  771 RMS= 0.95927E-03 Markov E=    -397.9605017     t=   308694.4
Qu      78406 E=     -384.7456922200 steps=  595 RMS= 0.89183E-03 Markov E=    -397.9605017     t=   308696.4
Qu      78407 E=     2095.2907770668 steps=  585 RMS= 0.85308E-03 Markov E=    -397.9605017     t=   308698.3
Qu      78408 E=     -384.5814910182 steps=  811 RMS= 0.97822E-03 Markov E=    -397.9605017     t=   308701.2
Qu      78409 E=     -397.6831493574 steps=  422 RMS= 0.94068E-03 Markov E=    -397.9605017     t=   308702.4
Qu      78410 E=     -385.0554738035 steps= 1082 RMS= 0.78072E-03 Markov E=    -397.6831494     t=   308706.6
Qu      78411 E=     -400.7365081078 steps=  739 RMS= 0.57345E-03 Markov E=    -397.6831494     t=   308709.2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78412  did not converge
Qu      78412 E=   557439.0249610909 steps= 7519 RMS= 0.78045E-02 Markov E=    -400.7365081     t=   308744.1
Qu      78413 E=     -390.7424414413 steps=  532 RMS= 0.64993E-03 Markov E=    -400.7365081     t=   308745.8
Qu      78414 E=     -393.4171678532 steps=  688 RMS= 0.82086E-03 Markov E=    -400.7365081     t=   308748.1
Qu      78415 E=     -395.5850164049 steps=  619 RMS= 0.91188E-03 Markov E=    -400.7365081     t=   308750.2
Qu      78416 E=     -374.9137263608 steps=  590 RMS= 0.86449E-03 Markov E=    -400.7365081     t=   308752.0
Qu      78417 E=     -401.3211989218 steps=  942 RMS= 0.86865E-03 Markov E=    -400.7365081     t=   308755.4
Qu      78418 E=     -395.4991380760 steps=  598 RMS= 0.78173E-03 Markov E=    -401.3211989     t=   308757.3
Qu      78419 E=     -395.6304716064 steps=  744 RMS= 0.71606E-03 Markov E=    -401.3211989     t=   308759.9
Qu      78420 E=     -390.1511364825 steps=  682 RMS= 0.76983E-03 Markov E=    -401.3211989     t=   308762.2
Qu      78421 E=     -393.2874011609 steps=  484 RMS= 0.94445E-03 Markov E=    -401.3211989     t=   308763.7
Qu      78422 E=     -399.7664065244 steps=  373 RMS= 0.99346E-03 Markov E=    -401.3211989     t=   308764.6
Qu      78423 E=     -395.4991100109 steps=  630 RMS= 0.98755E-03 Markov E=    -401.3211989     t=   308766.7
Qu      78424 E=     -390.1511331501 steps=  661 RMS= 0.94950E-03 Markov E=    -401.3211989     t=   308768.9
Qu      78425 E=     -380.3494237933 steps=  486 RMS= 0.90590E-03 Markov E=    -401.3211989     t=   308770.4
Qu      78426 E=     -393.6563960105 steps=  589 RMS= 0.98255E-03 Markov E=    -401.3211989     t=   308772.3
Qu      78427 E=     -401.3211052876 steps=  465 RMS= 0.94226E-03 Markov E=    -401.3211989     t=   308773.6
Qu      78428 E=     -395.1462696450 steps=  885 RMS= 0.84908E-03 Markov E=    -401.3211053     t=   308776.8
Qu      78429 E=     -383.6903855497 steps= 1221 RMS= 0.97285E-03 Markov E=    -401.3211053     t=   308781.6
Qu      78430 E=     -395.6304916313 steps=  508 RMS= 0.68321E-03 Markov E=    -401.3211053     t=   308783.2
Qu      78431 E=     -395.4991462389 steps=  625 RMS= 0.96460E-03 Markov E=    -401.3211053     t=   308785.2
Qu      78432 E=     -389.1204560238 steps=  731 RMS= 0.99926E-03 Markov E=    -401.3211053     t=   308787.7
Qu      78433 E=     -400.7365031039 steps=  430 RMS= 0.67798E-03 Markov E=    -401.3211053     t=   308789.0
Qu      78434 E=     -390.3808103812 steps= 1099 RMS= 0.98827E-03 Markov E=    -400.7365031     t=   308793.0
Qu      78435 E=     -400.7364524677 steps=  669 RMS= 0.84999E-03 Markov E=    -400.7365031     t=   308795.3
Qu      78436 E=     -400.7364910602 steps=  448 RMS= 0.77767E-03 Markov E=    -400.7364525     t=   308796.6
Qu      78437 E=     -400.7364999925 steps=  599 RMS= 0.99796E-03 Markov E=    -400.7364911     t=   308798.5
Qu      78438 E=     -395.4995447365 steps=  615 RMS= 0.98629E-03 Markov E=    -400.7365000     t=   308800.5
Qu      78439 E=     -388.4383221724 steps=  656 RMS= 0.91561E-03 Markov E=    -400.7365000     t=   308802.6
Qu      78440 E=     -401.3210822717 steps=  535 RMS= 0.98963E-03 Markov E=    -400.7365000     t=   308804.3
Qu      78441 E=     -395.0364919535 steps=  640 RMS= 0.91494E-03 Markov E=    -401.3210823     t=   308806.4
Qu      78442 E=     -401.3210936933 steps=  376 RMS= 0.93254E-03 Markov E=    -401.3210823     t=   308807.4
Qu      78443 E=     3282.5153787284 steps=  779 RMS= 0.95725E-03 Markov E=    -401.3210937     t=   308810.1
Qu      78444 E=     -401.3210900927 steps=  394 RMS= 0.96282E-03 Markov E=    -401.3210937     t=   308811.2
Qu      78445 E=     -391.3356448172 steps=  533 RMS= 0.85467E-03 Markov E=    -401.3210901     t=   308812.9
Qu      78446 E=     -399.7664099189 steps=  419 RMS= 0.86815E-03 Markov E=    -401.3210901     t=   308814.1
Qu      78447 E=     -394.2369852095 steps=  807 RMS= 0.92907E-03 Markov E=    -401.3210901     t=   308817.0
Qu      78448 E=     -399.7664048240 steps=  367 RMS= 0.99664E-03 Markov E=    -401.3210901     t=   308817.9
Qu      78449 E=     -380.1692258373 steps=  846 RMS= 0.70505E-03 Markov E=    -401.3210901     t=   308820.8
Qu      78450 E=     -389.4746630529 steps=  821 RMS= 0.71485E-03 Markov E=    -401.3210901     t=   308823.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      78451 E=     -396.6710901162 steps=  751 RMS= 0.67091E-03 Markov E=    -401.3210901     t=   308826.5
Qu      78452 E=     -383.2333875085 steps=  807 RMS= 0.55930E-03 Markov E=    -401.3210901     t=   308829.3
Qu      78453 E=     -382.4880774009 steps=  605 RMS= 0.89772E-03 Markov E=    -401.3210901     t=   308831.2
Qu      78454 E=     -395.6304222688 steps=  606 RMS= 0.98647E-03 Markov E=    -401.3210901     t=   308833.2
Qu      78455 E=     -395.4991765273 steps=  553 RMS= 0.96167E-03 Markov E=    -401.3210901     t=   308834.9
Qu      78456 E=     -396.5593776796 steps=  593 RMS= 0.90151E-03 Markov E=    -401.3210901     t=   308836.8
Qu      78457 E=     -395.0365278064 steps=  733 RMS= 0.76408E-03 Markov E=    -401.3210901     t=   308839.4
Qu      78458 E=     -391.1073526837 steps=  602 RMS= 0.88922E-03 Markov E=    -401.3210901     t=   308841.3
Qu      78459 E=     -377.0526419509 steps= 1047 RMS= 0.51757E-03 Markov E=    -401.3210901     t=   308845.3
Qu      78460 E=     -396.5593350818 steps=  596 RMS= 0.99567E-03 Markov E=    -401.3210901     t=   308847.2
Qu      78461 E=     -396.1098861588 steps=  561 RMS= 0.94366E-03 Markov E=    -401.3210901     t=   308849.0
Qu      78462 E=     -395.6304984530 steps=  704 RMS= 0.87136E-03 Markov E=    -401.3210901     t=   308851.4
Qu      78463 E=     -402.8816262145 steps=  635 RMS= 0.84833E-03 Markov E=    -401.3210901     t=   308853.5
Qu      78464 E=     -395.3692314633 steps=  662 RMS= 0.89542E-03 Markov E=    -402.8816262     t=   308855.8
WARNING - Quench   78465  did not converge
Qu      78465 E=   969199.9917548200 steps=10000 RMS= 0.49039     Markov E=    -402.8816262     t=   308900.3
Qu      78466 E=     -402.8816111190 steps=  668 RMS= 0.98225E-03 Markov E=    -402.8816262     t=   308902.6
Qu      78467 E=     -385.1715123273 steps=  721 RMS= 0.84637E-03 Markov E=    -402.8816111     t=   308905.0
Qu      78468 E=     -395.7887128491 steps=  648 RMS= 0.84367E-03 Markov E=    -402.8816111     t=   308907.1
Qu      78469 E=     -390.7746809406 steps=  607 RMS= 0.96900E-03 Markov E=    -402.8816111     t=   308909.1
Qu      78470 E=     -402.8816223131 steps=  484 RMS= 0.99905E-03 Markov E=    -402.8816111     t=   308910.5
Qu      78471 E=     -402.2823237227 steps=  697 RMS= 0.88991E-03 Markov E=    -402.8816223     t=   308913.0
Qu      78472 E=     -396.3719836565 steps=  615 RMS= 0.89164E-03 Markov E=    -402.2823237     t=   308914.9
Qu      78473 E=     -385.7853709170 steps=  780 RMS= 0.87866E-03 Markov E=    -402.2823237     t=   308917.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78474  did not converge
Qu      78474 E=   969207.4229956734 steps= 7261 RMS= 0.11239E-01 Markov E=    -402.2823237     t=   308950.6
Qu      78475 E=     -401.7636701030 steps=  621 RMS= 0.82030E-03 Markov E=    -402.2823237     t=   308952.6
Qu      78476 E=     -396.2328879524 steps=  808 RMS= 0.78690E-03 Markov E=    -401.7636701     t=   308955.5
Qu      78477 E=     -391.8741483029 steps=  500 RMS= 0.97658E-03 Markov E=    -401.7636701     t=   308957.0
Qu      78478 E=     -401.8423781473 steps=  545 RMS= 0.92774E-03 Markov E=    -401.7636701     t=   308958.7
Qu      78479 E=     -395.4378025096 steps=  583 RMS= 0.95399E-03 Markov E=    -401.8423781     t=   308960.5
Qu      78480 E=     -402.2823315477 steps=  507 RMS= 0.96307E-03 Markov E=    -401.8423781     t=   308962.1
Qu      78481 E=     -401.9266913234 steps=  473 RMS= 0.86592E-03 Markov E=    -402.2823315     t=   308963.4
Qu      78482 E=     -392.9829616379 steps=  774 RMS= 0.93427E-03 Markov E=    -401.9266913     t=   308966.1
Qu      78483 E=     -395.7887686768 steps=  467 RMS= 0.93385E-03 Markov E=    -401.9266913     t=   308967.4
Qu      78484 E=     -401.8423773668 steps=  446 RMS= 0.74989E-03 Markov E=    -401.9266913     t=   308968.7
Qu      78485 E=     -402.2003469243 steps=  829 RMS= 0.94849E-03 Markov E=    -401.8423774     t=   308971.6
Qu      78486 E=     -401.8423721838 steps=  512 RMS= 0.95244E-03 Markov E=    -402.2003469     t=   308973.2
Qu      78487 E=     -391.0510493263 steps=  612 RMS= 0.75651E-03 Markov E=    -401.8423722     t=   308975.2
Qu      78488 E=     -402.2823252390 steps=  379 RMS= 0.81585E-03 Markov E=    -401.8423722     t=   308976.2
Qu      78489 E=     -402.2823236700 steps=  406 RMS= 0.79155E-03 Markov E=    -402.2823252     t=   308977.3
Qu      78490 E=     -402.4234740879 steps=  702 RMS= 0.90645E-03 Markov E=    -402.2823237     t=   308979.7
Qu      78491 E=     -398.6410969410 steps=  877 RMS= 0.89409E-03 Markov E=    -402.4234741     t=   308982.9
Qu      78492 E=     -398.6295461903 steps=  706 RMS= 0.95767E-03 Markov E=    -402.4234741     t=   308985.2
Qu      78493 E=     -402.4234524881 steps=  451 RMS= 0.72330E-03 Markov E=    -402.4234741     t=   308986.5
Qu      78494 E=     -388.1636688611 steps=  886 RMS= 0.99884E-03 Markov E=    -402.4234525     t=   308989.6
Qu      78495 E=     -401.8423701651 steps=  462 RMS= 0.95061E-03 Markov E=    -402.4234525     t=   308990.9
Qu      78496 E=     -395.7887253244 steps=  672 RMS= 0.80569E-03 Markov E=    -401.8423702     t=   308993.2
Qu      78497 E=     -402.2823314777 steps=  586 RMS= 0.91206E-03 Markov E=    -401.8423702     t=   308995.0
Qu      78498 E=     -402.4234513753 steps=  460 RMS= 0.97091E-03 Markov E=    -402.2823315     t=   308996.3
Qu      78499 E=     -401.8423758357 steps=  519 RMS= 0.93857E-03 Markov E=    -402.4234514     t=   308997.9
Qu      78500 E=     -384.9560378710 steps= 1080 RMS= 0.76871E-03 Markov E=    -401.8423758     t=   309001.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      78501 E=     -395.5518574471 steps=  721 RMS= 0.65636E-03 Markov E=    -401.8423758     t=   309004.3
Qu      78502 E=     -397.8755570015 steps=  702 RMS= 0.98194E-03 Markov E=    -401.8423758     t=   309006.7
Qu      78503 E=     -395.5653346253 steps=  803 RMS= 0.88063E-03 Markov E=    -401.8423758     t=   309009.4
Qu      78504 E=     -394.6038501024 steps=  484 RMS= 0.96794E-03 Markov E=    -401.8423758     t=   309010.8
Qu      78505 E=     -383.1001243035 steps=  747 RMS= 0.52718E-03 Markov E=    -401.8423758     t=   309013.2
Qu      78506 E=     -382.0545197363 steps=  772 RMS= 0.85142E-03 Markov E=    -401.8423758     t=   309015.8
Qu      78507 E=     -401.8423626519 steps=  407 RMS= 0.91479E-03 Markov E=    -401.8423758     t=   309016.9
Qu      78508 E=     -401.8423747451 steps=  608 RMS= 0.91603E-03 Markov E=    -401.8423627     t=   309018.9
Qu      78509 E=     2979.1808695341 steps=  787 RMS= 0.95726E-03 Markov E=    -401.8423747     t=   309021.7
Qu      78510 E=     -402.2823351353 steps=  605 RMS= 0.98867E-03 Markov E=    -401.8423747     t=   309023.7
Qu      78511 E=     -402.5154980697 steps=  487 RMS= 0.90435E-03 Markov E=    -402.2823351     t=   309025.1
Qu      78512 E=     -393.7444139531 steps=  688 RMS= 0.78548E-03 Markov E=    -402.5154981     t=   309027.4
Qu      78513 E=     -395.5272239578 steps=  513 RMS= 0.84337E-03 Markov E=    -402.5154981     t=   309028.9
Qu      78514 E=     -400.4271209309 steps=  870 RMS= 0.75752E-03 Markov E=    -402.5154981     t=   309032.0
Qu      78515 E=     -400.4271157515 steps=  496 RMS= 0.89103E-03 Markov E=    -400.4271209     t=   309033.5
Qu      78516 E=     -400.4271010908 steps=  455 RMS= 0.99444E-03 Markov E=    -400.4271158     t=   309034.8
Qu      78517 E=     -399.3850111804 steps=  875 RMS= 0.92546E-03 Markov E=    -400.4271011     t=   309037.9
Qu      78518 E=     -401.4729036930 steps=  370 RMS= 0.99770E-03 Markov E=    -399.3850112     t=   309038.9
Qu      78519 E=     -388.5510868422 steps=  629 RMS= 0.95317E-03 Markov E=    -401.4729037     t=   309041.0
Qu      78520 E=     -374.7129995431 steps=  890 RMS= 0.82787E-03 Markov E=    -401.4729037     t=   309044.1
Qu      78521 E=     -386.0456185853 steps= 1153 RMS= 0.77616E-03 Markov E=    -401.4729037     t=   309048.4
Qu      78522 E=     -401.4728965614 steps=  356 RMS= 0.93041E-03 Markov E=    -401.4729037     t=   309049.4
Qu      78523 E=     -385.7798970284 steps=  679 RMS= 0.93678E-03 Markov E=    -401.4728966     t=   309051.7
Qu      78524 E=     -383.7231080206 steps=  764 RMS= 0.93386E-03 Markov E=    -401.4728966     t=   309054.3
Qu      78525 E=     -401.4733834114 steps=  498 RMS= 0.89980E-03 Markov E=    -401.4728966     t=   309055.8
Qu      78526 E=     -393.3700564493 steps=  528 RMS= 0.88829E-03 Markov E=    -401.4733834     t=   309057.4
Qu      78527 E=     -399.8081799745 steps=  573 RMS= 0.63169E-03 Markov E=    -401.4733834     t=   309059.2
Qu      78528 E=     -394.6728882218 steps=  427 RMS= 0.99974E-03 Markov E=    -401.4733834     t=   309060.4
Qu      78529 E=     -394.2321706281 steps=  663 RMS= 0.92158E-03 Markov E=    -401.4733834     t=   309062.6
Qu      78530 E=     -394.2322074911 steps=  748 RMS= 0.84599E-03 Markov E=    -401.4733834     t=   309065.1
WARNING - Quench   78531  did not converge
Qu      78531 E=   969205.3678188254 steps=10000 RMS=  1.2427     Markov E=    -401.4733834     t=   309109.4
Qu      78532 E=     2108.6809874986 steps=  531 RMS= 0.80616E-03 Markov E=    -401.4733834     t=   309111.1
Qu      78533 E=     -387.3946802878 steps=  739 RMS= 0.94754E-03 Markov E=    -401.4733834     t=   309113.7
Qu      78534 E=     -401.4729055096 steps=  441 RMS= 0.95104E-03 Markov E=    -401.4733834     t=   309114.9
Qu      78535 E=     -394.8737594128 steps=  415 RMS= 0.92848E-03 Markov E=    -401.4729055     t=   309116.1
Qu      78536 E=     -401.3521313726 steps= 1362 RMS= 0.83645E-03 Markov E=    -401.4729055     t=   309121.5
Qu      78537 E=     -390.8725564061 steps=  564 RMS= 0.88747E-03 Markov E=    -401.3521314     t=   309123.3
Qu      78538 E=     -394.0189370975 steps=  597 RMS= 0.92795E-03 Markov E=    -401.3521314     t=   309125.2
Qu      78539 E=     -382.3931513705 steps=  734 RMS= 0.84440E-03 Markov E=    -401.3521314     t=   309127.7
Qu      78540 E=     -401.3520851158 steps=  327 RMS= 0.87862E-03 Markov E=    -401.3521314     t=   309128.5
Qu      78541 E=     -388.3443766421 steps=  548 RMS= 0.87373E-03 Markov E=    -401.3520851     t=   309130.2
Qu      78542 E=     -394.0189695443 steps=  484 RMS= 0.93372E-03 Markov E=    -401.3520851     t=   309131.6
Qu      78543 E=     -401.3603198173 steps=  513 RMS= 0.93762E-03 Markov E=    -401.3520851     t=   309133.2
Qu      78544 E=     -394.5467021925 steps=  655 RMS= 0.94191E-03 Markov E=    -401.3603198     t=   309135.3
WARNING - Quench   78545  did not converge
Qu      78545 E=   969202.2049062300 steps=10000 RMS= 0.98717     Markov E=    -401.3603198     t=   309180.4
Qu      78546 E=     -401.3520744845 steps=  455 RMS= 0.97658E-03 Markov E=    -401.3603198     t=   309181.7
Qu      78547 E=     -386.0937520373 steps=  542 RMS= 0.93744E-03 Markov E=    -401.3520745     t=   309183.4
Qu      78548 E=     -393.2107311443 steps=  668 RMS= 0.83173E-03 Markov E=    -401.3520745     t=   309185.6
Qu      78549 E=     -401.3520898388 steps=  390 RMS= 0.82864E-03 Markov E=    -401.3520745     t=   309186.7
Qu      78550 E=     -375.9045651995 steps=  521 RMS= 0.99806E-03 Markov E=    -401.3520898     t=   309188.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      78551 E=     -394.4384237946 steps=  387 RMS= 0.92111E-03 Markov E=    -401.3520898     t=   309189.3
Qu      78552 E=     -386.8598592768 steps=  458 RMS= 0.93552E-03 Markov E=    -401.3520898     t=   309190.6
Qu      78553 E=     -374.6411882467 steps=  741 RMS= 0.97704E-03 Markov E=    -401.3520898     t=   309193.0
Qu      78554 E=     -401.3520936562 steps=  331 RMS= 0.90713E-03 Markov E=    -401.3520898     t=   309193.8
WARNING - Quench   78555  did not converge
Qu      78555 E=  1011022.8800260620 steps=10000 RMS=  1.5947     Markov E=    -401.3520937     t=   309237.8
Qu      78556 E=     -401.3520875477 steps=  375 RMS= 0.98175E-03 Markov E=    -401.3520937     t=   309238.8
Qu      78557 E=     -388.6398680779 steps=  745 RMS= 0.97618E-03 Markov E=    -401.3520875     t=   309241.3
Qu      78558 E=     -394.0269883632 steps=  738 RMS= 0.88284E-03 Markov E=    -401.3520875     t=   309243.8
Qu      78559 E=     -374.9034523974 steps= 1050 RMS= 0.96854E-03 Markov E=    -401.3520875     t=   309247.8
Qu      78560 E=     -389.6388792703 steps= 1187 RMS= 0.86745E-03 Markov E=    -401.3520875     t=   309252.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78561  did not converge
Qu      78561 E=   552555.6496383190 steps=  204 RMS=  341.06     Markov E=    -401.3520875     t=   309253.1
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
WARNING - Quench   78562  did not converge
Qu      78562 E=   969693.1324001725 steps=10000 RMS=  7.8190     Markov E=    -401.3520875     t=   309299.1
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      78563 E=     -398.5649717499 steps=  549 RMS= 0.89104E-03 Markov E=    -401.3520875     t=   309300.8
Qu      78564 E=     -390.2519568241 steps=  718 RMS= 0.91856E-03 Markov E=    -401.3520875     t=   309303.3
Qu      78565 E=     -381.9011514854 steps=  587 RMS= 0.98623E-03 Markov E=    -401.3520875     t=   309305.0
Qu      78566 E=     -400.8024113747 steps=  573 RMS= 0.95500E-03 Markov E=    -401.3520875     t=   309306.9
Qu      78567 E=     -389.1685316676 steps=  706 RMS= 0.97793E-03 Markov E=    -400.8024114     t=   309309.2
Qu      78568 E=     -391.7709656312 steps=  606 RMS= 0.97529E-03 Markov E=    -400.8024114     t=   309311.1
Qu      78569 E=     -385.1877826965 steps= 1015 RMS= 0.78771E-03 Markov E=    -400.8024114     t=   309314.9
Qu      78570 E=     -389.4719679654 steps=  636 RMS= 0.89103E-03 Markov E=    -400.8024114     t=   309316.9
Qu      78571 E=     -398.1634708084 steps=  876 RMS= 0.95967E-03 Markov E=    -400.8024114     t=   309320.1
Qu      78572 E=     -376.4135220767 steps=  714 RMS= 0.96812E-03 Markov E=    -400.8024114     t=   309322.6
Qu      78573 E=     -386.3202983956 steps=  899 RMS= 0.71537E-03 Markov E=    -400.8024114     t=   309325.8
Qu      78574 E=     -394.1717880742 steps=  606 RMS= 0.92691E-03 Markov E=    -400.8024114     t=   309327.7
Qu      78575 E=     -400.8024004073 steps=  419 RMS= 0.97090E-03 Markov E=    -400.8024114     t=   309328.8
Qu      78576 E=     -398.0239144460 steps=  409 RMS= 0.92995E-03 Markov E=    -400.8024004     t=   309330.0
Qu      78577 E=     -393.0088888970 steps=  583 RMS= 0.67535E-03 Markov E=    -400.8024004     t=   309331.7
Qu      78578 E=     -383.2485566130 steps=  989 RMS= 0.96424E-03 Markov E=    -400.8024004     t=   309335.4
Qu      78579 E=     -401.3520873081 steps=  385 RMS= 0.68737E-03 Markov E=    -400.8024004     t=   309336.4
Qu      78580 E=     -383.6579689529 steps=  752 RMS= 0.97701E-03 Markov E=    -401.3520873     t=   309338.9
Qu      78581 E=     -400.0267886031 steps=  786 RMS= 0.76528E-03 Markov E=    -401.3520873     t=   309341.6
Qu      78582 E=     -401.3520889262 steps=  411 RMS= 0.99341E-03 Markov E=    -401.3520873     t=   309342.8
Qu      78583 E=     -385.8289574758 steps=  527 RMS= 0.95699E-03 Markov E=    -401.3520889     t=   309344.4
Qu      78584 E=     -399.2684292877 steps=  549 RMS= 0.89827E-03 Markov E=    -401.3520889     t=   309346.1
Qu      78585 E=     -401.3520954252 steps=  472 RMS= 0.98264E-03 Markov E=    -401.3520889     t=   309347.4
Qu      78586 E=     -386.3895888662 steps=  792 RMS= 0.96366E-03 Markov E=    -401.3520954     t=   309350.1
Qu      78587 E=     1681.9638056231 steps=  866 RMS= 0.82194E-03 Markov E=    -401.3520954     t=   309353.9
Qu      78588 E=     -395.5454144727 steps=  817 RMS= 0.93739E-03 Markov E=    -401.3520954     t=   309356.8
Qu      78589 E=     -394.4385644383 steps=  500 RMS= 0.97989E-03 Markov E=    -401.3520954     t=   309358.3
Qu      78590 E=     -394.0188003464 steps=  709 RMS= 0.85345E-03 Markov E=    -401.3520954     t=   309360.6
Qu      78591 E=     -384.0652609676 steps=  541 RMS= 0.90247E-03 Markov E=    -401.3520954     t=   309362.3
Qu      78592 E=     -394.0189797540 steps=  608 RMS= 0.80779E-03 Markov E=    -401.3520954     t=   309364.2
Qu      78593 E=     -372.1081650624 steps=  791 RMS= 0.72179E-03 Markov E=    -401.3520954     t=   309366.8
Qu      78594 E=     -401.3520911035 steps=  363 RMS= 0.98103E-03 Markov E=    -401.3520954     t=   309367.7
Qu      78595 E=     -401.3520828224 steps=  405 RMS= 0.98534E-03 Markov E=    -401.3520911     t=   309368.8
Qu      78596 E=     -401.3520746256 steps=  426 RMS= 0.64120E-03 Markov E=    -401.3520828     t=   309370.0
Qu      78597 E=     -402.2686915120 steps=  831 RMS= 0.97818E-03 Markov E=    -401.3520746     t=   309372.9
Qu      78598 E=     -391.9059640911 steps=  663 RMS= 0.89983E-03 Markov E=    -402.2686915     t=   309375.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78599  did not converge
Qu      78599 E=   557430.0284509213 steps= 7052 RMS= 0.50200E-02 Markov E=    -402.2686915     t=   309407.1
Qu      78600 E=     -384.5217285092 steps=  813 RMS= 0.62018E-03 Markov E=    -402.2686915     t=   309409.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      78601 E=     -400.2166291758 steps=  768 RMS= 0.74052E-03 Markov E=    -402.2686915     t=   309412.6
Qu      78602 E=     -397.1567685742 steps=  857 RMS= 0.87165E-03 Markov E=    -402.2686915     t=   309415.6
Qu      78603 E=     -402.2686865702 steps=  540 RMS= 0.98897E-03 Markov E=    -402.2686915     t=   309417.3
Qu      78604 E=     -388.2786905081 steps=  783 RMS= 0.79185E-03 Markov E=    -402.2686866     t=   309420.0
Qu      78605 E=     -402.2687144892 steps=  440 RMS= 0.82024E-03 Markov E=    -402.2686866     t=   309421.2
Qu      78606 E=     -389.0407573360 steps=  674 RMS= 0.72802E-03 Markov E=    -402.2687145     t=   309423.4
Qu      78607 E=     -399.4367722883 steps=  366 RMS= 0.94525E-03 Markov E=    -402.2687145     t=   309424.4
Qu      78608 E=     -402.2687018221 steps=  601 RMS= 0.86305E-03 Markov E=    -402.2687145     t=   309426.3
Qu      78609 E=     -400.1563177577 steps=  735 RMS= 0.92776E-03 Markov E=    -402.2687018     t=   309428.8
Qu      78610 E=     -395.1878286295 steps=  865 RMS= 0.89563E-03 Markov E=    -402.2687018     t=   309431.8
Qu      78611 E=     -393.1970415555 steps=  635 RMS= 0.82803E-03 Markov E=    -402.2687018     t=   309433.8
Qu      78612 E=     -399.4370048752 steps=  381 RMS= 0.84906E-03 Markov E=    -402.2687018     t=   309434.8
Qu      78613 E=     -402.2687213518 steps=  386 RMS= 0.94724E-03 Markov E=    -402.2687018     t=   309435.8
Qu      78614 E=     -385.6159658697 steps=  538 RMS= 0.96260E-03 Markov E=    -402.2687214     t=   309437.5
Qu      78615 E=     -391.8421064366 steps=  455 RMS= 0.93213E-03 Markov E=    -402.2687214     t=   309438.8
Qu      78616 E=     -402.2687164109 steps=  723 RMS= 0.99445E-03 Markov E=    -402.2687214     t=   309441.3
Qu      78617 E=     -387.8198154583 steps=  916 RMS= 0.96593E-03 Markov E=    -402.2687164     t=   309444.4
Qu      78618 E=     -388.0188677096 steps=  736 RMS= 0.98707E-03 Markov E=    -402.2687164     t=   309447.0
Qu      78619 E=     -402.2687102830 steps=  502 RMS= 0.71872E-03 Markov E=    -402.2687164     t=   309448.5
Qu      78620 E=   147276.2362136290 steps= 5006 RMS= 0.91591E-03 Markov E=    -402.2687103     t=   309470.4
Qu      78621 E=     -401.3520833693 steps=  506 RMS= 0.96028E-03 Markov E=    -402.2687103     t=   309471.9
Qu      78622 E=     -390.5030152236 steps=  435 RMS= 0.85300E-03 Markov E=    -401.3520834     t=   309473.1
Qu      78623 E=     -401.3521013834 steps=  931 RMS= 0.74362E-03 Markov E=    -401.3520834     t=   309476.5
Qu      78624 E=     -397.0687120404 steps=  737 RMS= 0.91855E-03 Markov E=    -401.3521014     t=   309478.9
Qu      78625 E=     -396.7359211934 steps=  524 RMS= 0.94855E-03 Markov E=    -401.3521014     t=   309480.6
Qu      78626 E=     -401.3520753137 steps=  647 RMS= 0.68140E-03 Markov E=    -401.3521014     t=   309482.7
Qu      78627 E=     -401.3520954512 steps=  498 RMS= 0.95875E-03 Markov E=    -401.3520753     t=   309484.2
Qu      78628 E=     -393.8678676810 steps=  610 RMS= 0.99479E-03 Markov E=    -401.3520955     t=   309486.1
Qu      78629 E=     -382.4748813312 steps=  853 RMS= 0.82494E-03 Markov E=    -401.3520955     t=   309489.2
Qu      78630 E=     -382.6692488028 steps=  832 RMS= 0.66494E-03 Markov E=    -401.3520955     t=   309492.1
Qu      78631 E=     -401.3520958062 steps=  578 RMS= 0.71613E-03 Markov E=    -401.3520955     t=   309493.9
Qu      78632 E=     -388.8886636209 steps=  868 RMS= 0.86935E-03 Markov E=    -401.3520958     t=   309497.0
Qu      78633 E=     -398.5649753047 steps=  509 RMS= 0.88505E-03 Markov E=    -401.3520958     t=   309498.5
Qu      78634 E=     -401.5517567734 steps=  580 RMS= 0.90134E-03 Markov E=    -398.5649753     t=   309500.3
Qu      78635 E=     -401.3520511056 steps=  331 RMS= 0.90641E-03 Markov E=    -401.5517568     t=   309501.1
Qu      78636 E=     -401.3520921091 steps=  562 RMS= 0.81761E-03 Markov E=    -401.3520511     t=   309502.9
Qu      78637 E=     -400.8023870819 steps=  348 RMS= 0.79370E-03 Markov E=    -401.3520921     t=   309503.8
Qu      78638 E=     -398.5650259101 steps=  590 RMS= 0.88762E-03 Markov E=    -400.8023871     t=   309505.7
Qu      78639 E=     -400.8023980855 steps=  676 RMS= 0.96172E-03 Markov E=    -400.8023871     t=   309508.0
Qu      78640 E=     -401.3520916888 steps=  345 RMS= 0.75393E-03 Markov E=    -400.8023981     t=   309508.9
Qu      78641 E=     -387.2312383213 steps=  931 RMS= 0.96553E-03 Markov E=    -401.3520917     t=   309512.2
Qu      78642 E=     -401.3520813444 steps=  376 RMS= 0.84352E-03 Markov E=    -401.3520917     t=   309513.2
Qu      78643 E=     2938.1809212481 steps=  585 RMS= 0.96358E-03 Markov E=    -401.3520813     t=   309515.1
Qu      78644 E=     -401.3520936298 steps=  429 RMS= 0.86409E-03 Markov E=    -401.3520813     t=   309516.3
Qu      78645 E=     -391.4632564574 steps=  708 RMS= 0.99423E-03 Markov E=    -401.3520936     t=   309518.7
Qu      78646 E=     3274.1592691207 steps=  690 RMS= 0.91211E-03 Markov E=    -401.3520936     t=   309520.9
Qu      78647 E=     -401.3521247612 steps=  639 RMS= 0.73064E-03 Markov E=    -401.3520936     t=   309523.0
Qu      78648 E=     -401.3520830032 steps=  416 RMS= 0.97046E-03 Markov E=    -401.3521248     t=   309524.1
Qu      78649 E=     -401.3520470975 steps=  381 RMS= 0.99881E-03 Markov E=    -401.3520830     t=   309525.1
Qu      78650 E=     -375.8203745510 steps=  742 RMS= 0.99538E-03 Markov E=    -401.3520471     t=   309527.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      78651 E=     -379.2476003052 steps=  841 RMS= 0.93216E-03 Markov E=    -401.3520471     t=   309530.6
Qu      78652 E=     -400.6840490389 steps=  514 RMS= 0.98693E-03 Markov E=    -401.3520471     t=   309532.2
Qu      78653 E=     -401.3520911499 steps=  442 RMS= 0.84336E-03 Markov E=    -401.3520471     t=   309533.5
Qu      78654 E=     -394.0946454004 steps=  745 RMS= 0.79229E-03 Markov E=    -401.3520911     t=   309536.0
Qu      78655 E=     -396.6802335557 steps=  965 RMS= 0.92630E-03 Markov E=    -401.3520911     t=   309539.2
Qu      78656 E=     -388.7344192333 steps=  547 RMS= 0.72898E-03 Markov E=    -401.3520911     t=   309540.9
Qu      78657 E=     -394.0189760262 steps=  507 RMS= 0.93629E-03 Markov E=    -401.3520911     t=   309542.4
Qu      78658 E=     -401.3520943189 steps=  388 RMS= 0.97741E-03 Markov E=    -401.3520911     t=   309543.4
Qu      78659 E=     -401.3520607041 steps=  625 RMS= 0.91748E-03 Markov E=    -401.3520943     t=   309545.5
Qu      78660 E=     -401.3520866819 steps=  583 RMS= 0.78907E-03 Markov E=    -401.3520607     t=   309547.3
Qu      78661 E=     -401.3520858181 steps=  610 RMS= 0.98634E-03 Markov E=    -401.3520867     t=   309549.3
Qu      78662 E=     -387.5124563342 steps=  866 RMS= 0.84618E-03 Markov E=    -401.3520858     t=   309552.5
Qu      78663 E=     -401.3556595117 steps=  520 RMS= 0.83096E-03 Markov E=    -401.3520858     t=   309554.0
Qu      78664 E=     -399.4202262938 steps=  789 RMS= 0.84469E-03 Markov E=    -401.3556595     t=   309556.7
Qu      78665 E=     -390.2167949399 steps=  549 RMS= 0.98284E-03 Markov E=    -401.3556595     t=   309558.4
Qu      78666 E=     -401.3520730466 steps=  354 RMS= 0.94583E-03 Markov E=    -401.3556595     t=   309559.3
Qu      78667 E=     -401.3520856015 steps=  393 RMS= 0.96521E-03 Markov E=    -401.3520730     t=   309560.4
Qu      78668 E=     -386.6525413026 steps=  512 RMS= 0.96180E-03 Markov E=    -401.3520856     t=   309561.9
Qu      78669 E=     -394.5467064044 steps=  493 RMS= 0.70012E-03 Markov E=    -401.3520856     t=   309563.4
Qu      78670 E=     -401.3520905910 steps=  387 RMS= 0.80125E-03 Markov E=    -401.3520856     t=   309564.4
Qu      78671 E=     -396.2149251162 steps=  560 RMS= 0.88770E-03 Markov E=    -401.3520906     t=   309566.1
Qu      78672 E=     -401.3520811440 steps=  565 RMS= 0.92796E-03 Markov E=    -401.3520906     t=   309567.9
Qu      78673 E=     -387.5469507686 steps= 1019 RMS= 0.98695E-03 Markov E=    -401.3520811     t=   309571.7
Qu      78674 E=     -388.7981374142 steps=  826 RMS= 0.78287E-03 Markov E=    -401.3520811     t=   309574.4
Qu      78675 E=     -383.4400050722 steps=  696 RMS= 0.71485E-03 Markov E=    -401.3520811     t=   309576.7
Qu      78676 E=     -400.2165940004 steps=  308 RMS= 0.96851E-03 Markov E=    -401.3520811     t=   309577.5
Qu      78677 E=     2979.5743062593 steps= 1070 RMS= 0.84712E-03 Markov E=    -401.3520811     t=   309581.4
Qu      78678 E=     -395.7446102615 steps=  772 RMS= 0.86052E-03 Markov E=    -401.3520811     t=   309584.0
Qu      78679 E=     -389.4502509738 steps=  690 RMS= 0.92139E-03 Markov E=    -401.3520811     t=   309586.3
Qu      78680 E=     -401.3520824018 steps=  488 RMS= 0.77912E-03 Markov E=    -401.3520811     t=   309587.7
Qu      78681 E=     -394.0189615446 steps=  570 RMS= 0.83838E-03 Markov E=    -401.3520824     t=   309589.5
Qu      78682 E=     -401.3556285152 steps=  575 RMS= 0.69179E-03 Markov E=    -401.3520824     t=   309591.3
Qu      78683 E=     -392.6414335601 steps=  969 RMS= 0.96123E-03 Markov E=    -401.3556285     t=   309594.7
Qu      78684 E=     -401.3520846877 steps=  448 RMS= 0.95553E-03 Markov E=    -401.3556285     t=   309596.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78685  did not converge
Qu      78685 E=     3278.5037026843 steps=  997 RMS= 0.11186E-01 Markov E=    -401.3520847     t=   309599.7
Qu      78686 E=     -379.4900038510 steps=  786 RMS= 0.65403E-03 Markov E=    -401.3520847     t=   309602.2
Qu      78687 E=     -394.0189846516 steps=  656 RMS= 0.59441E-03 Markov E=    -401.3520847     t=   309604.3
Qu      78688 E=     -393.8678651664 steps=  480 RMS= 0.79155E-03 Markov E=    -401.3520847     t=   309605.7
Qu      78689 E=     -391.4117270181 steps=  509 RMS= 0.87308E-03 Markov E=    -401.3520847     t=   309607.2
Qu      78690 E=     -384.6751941812 steps=  627 RMS= 0.96405E-03 Markov E=    -401.3520847     t=   309609.2
Qu      78691 E=     -401.3520877675 steps=  716 RMS= 0.98691E-03 Markov E=    -401.3520847     t=   309611.6
Qu      78692 E=     -394.0189115390 steps=  556 RMS= 0.97069E-03 Markov E=    -401.3520878     t=   309613.4
Qu      78693 E=     -400.8024107173 steps=  741 RMS= 0.95090E-03 Markov E=    -401.3520878     t=   309615.9
Qu      78694 E=     -384.6751498949 steps=  719 RMS= 0.83324E-03 Markov E=    -400.8024107     t=   309618.3
Qu      78695 E=     -388.3789045180 steps=  420 RMS= 0.91086E-03 Markov E=    -400.8024107     t=   309619.4
WARNING - Quench   78696  did not converge
Qu      78696 E=  1048787.9916435610 steps=10000 RMS=  8.6654     Markov E=    -400.8024107     t=   309664.6
Qu      78697 E=     -395.5145661228 steps=  773 RMS= 0.96498E-03 Markov E=    -400.8024107     t=   309667.2
Qu      78698 E=     -401.3520913330 steps=  463 RMS= 0.84090E-03 Markov E=    -400.8024107     t=   309668.6
Qu      78699 E=     2782.7252529401 steps= 1127 RMS= 0.50847E-03 Markov E=    -401.3520913     t=   309672.8
Qu      78700 E=     -401.3520860109 steps=  680 RMS= 0.95771E-03 Markov E=    -401.3520913     t=   309675.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      78701 E=     -400.8023974557 steps=  518 RMS= 0.98326E-03 Markov E=    -401.3520860     t=   309676.7
WARNING - Quench   78702  did not converge
Qu      78702 E=  1034710.4039175980 steps=10000 RMS= 0.89688     Markov E=    -401.3520860     t=   309720.1
Qu      78703 E=     -380.5813762420 steps=  830 RMS= 0.76637E-03 Markov E=    -401.3520860     t=   309723.0
Qu      78704 E=     -393.0077166720 steps=  749 RMS= 0.87774E-03 Markov E=    -401.3520860     t=   309725.5
Qu      78705 E=     -394.0188301484 steps=  588 RMS= 0.84180E-03 Markov E=    -401.3520860     t=   309727.4
Qu      78706 E=     -393.2107262973 steps=  513 RMS= 0.94101E-03 Markov E=    -401.3520860     t=   309728.9
Qu      78707 E=     -391.1321572486 steps=  749 RMS= 0.70571E-03 Markov E=    -401.3520860     t=   309731.4
Qu      78708 E=     -398.3749034714 steps=  493 RMS= 0.97560E-03 Markov E=    -401.3520860     t=   309732.9
Qu      78709 E=     -401.3520292224 steps=  480 RMS= 0.93256E-03 Markov E=    -401.3520860     t=   309734.3
Qu      78710 E=     -401.3634771012 steps=  872 RMS= 0.64103E-03 Markov E=    -401.3520292     t=   309737.4
Qu      78711 E=     -401.3520647876 steps=  312 RMS= 0.95996E-03 Markov E=    -401.3634771     t=   309738.1
Qu      78712 E=     -398.9815495412 steps=  603 RMS= 0.83606E-03 Markov E=    -401.3520648     t=   309740.1
Qu      78713 E=     -393.2107204851 steps=  515 RMS= 0.86585E-03 Markov E=    -401.3520648     t=   309741.6
Qu      78714 E=     -401.3520871132 steps=  481 RMS= 0.94232E-03 Markov E=    -401.3520648     t=   309743.0
Qu      78715 E=     -401.3520837604 steps=  486 RMS= 0.97974E-03 Markov E=    -401.3520871     t=   309744.4
Qu      78716 E=     -401.3520787802 steps=  351 RMS= 0.98832E-03 Markov E=    -401.3520838     t=   309745.3
Qu      78717 E=     -388.9447819921 steps=  966 RMS= 0.73218E-03 Markov E=    -401.3520788     t=   309748.8
Qu      78718 E=     -388.8847890741 steps=  672 RMS= 0.79820E-03 Markov E=    -401.3520788     t=   309751.1
Qu      78719 E=     -401.3520893964 steps=  322 RMS= 0.95803E-03 Markov E=    -401.3520788     t=   309751.9
Qu      78720 E=     -390.8622929405 steps=  610 RMS= 0.91090E-03 Markov E=    -401.3520894     t=   309753.9
Qu      78721 E=     -396.7958901495 steps=  455 RMS= 0.80687E-03 Markov E=    -401.3520894     t=   309755.1
WARNING - Quench   78722  did not converge
Qu      78722 E=  2008320.3070166230 steps=10000 RMS= 0.52745     Markov E=    -401.3520894     t=   309799.7
Qu      78723 E=     -399.7141295853 steps=  404 RMS= 0.90642E-03 Markov E=    -401.3520894     t=   309800.8
Qu      78724 E=     -399.7141239229 steps=  386 RMS= 0.91652E-03 Markov E=    -399.7141296     t=   309801.9
Qu      78725 E=     -389.5669897046 steps=  566 RMS= 0.97202E-03 Markov E=    -399.7141239     t=   309803.6
Qu      78726 E=     -384.8211502618 steps=  806 RMS= 0.99955E-03 Markov E=    -399.7141239     t=   309806.3
Qu      78727 E=     -371.7552733637 steps=  691 RMS= 0.86404E-03 Markov E=    -399.7141239     t=   309808.7
Qu      78728 E=     -395.9061629845 steps=  553 RMS= 0.88369E-03 Markov E=    -399.7141239     t=   309810.4
Qu      78729 E=     -399.7141433751 steps=  380 RMS= 0.89545E-03 Markov E=    -399.7141239     t=   309811.4
Qu      78730 E=     -399.7141146602 steps=  336 RMS= 0.74971E-03 Markov E=    -399.7141434     t=   309812.3
Qu      78731 E=     -374.6588213400 steps=  976 RMS= 0.95987E-03 Markov E=    -399.7141147     t=   309815.6
Qu      78732 E=     -390.8843156254 steps=  717 RMS= 0.72957E-03 Markov E=    -399.7141147     t=   309817.9
Qu      78733 E=     -399.7141580027 steps=  554 RMS= 0.97872E-03 Markov E=    -399.7141147     t=   309819.6
Qu      78734 E=     -384.5072881511 steps=  441 RMS= 0.66591E-03 Markov E=    -399.7141580     t=   309820.8
Qu      78735 E=     -392.7665908192 steps=  872 RMS= 0.86537E-03 Markov E=    -399.7141580     t=   309824.0
Qu      78736 E=     -391.9642708488 steps=  553 RMS= 0.70511E-03 Markov E=    -399.7141580     t=   309825.7
Qu      78737 E=     -393.6959981963 steps=  455 RMS= 0.86977E-03 Markov E=    -399.7141580     t=   309827.0
Qu      78738 E=     -393.2345019865 steps=  729 RMS= 0.83166E-03 Markov E=    -399.7141580     t=   309829.5
Qu      78739 E=     -387.7857785681 steps=  479 RMS= 0.95930E-03 Markov E=    -399.7141580     t=   309830.8
Qu      78740 E=     -393.2336065580 steps=  578 RMS= 0.87790E-03 Markov E=    -399.7141580     t=   309832.7
Qu      78741 E=     -394.0918670335 steps=  663 RMS= 0.97511E-03 Markov E=    -399.7141580     t=   309834.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78742  did not converge
Qu      78742 E=     -380.9031263100 steps=  993 RMS= 0.97964E-01 Markov E=    -399.7141580     t=   309838.6
Qu      78743 E=     -394.0918345667 steps=  476 RMS= 0.98515E-03 Markov E=    -399.7141580     t=   309840.0
Qu      78744 E=     2127.4040497505 steps=  642 RMS= 0.95699E-03 Markov E=    -399.7141580     t=   309842.1
Qu      78745 E=     -388.9043491962 steps=  589 RMS= 0.88855E-03 Markov E=    -399.7141580     t=   309843.9
Qu      78746 E=     -391.9642530379 steps=  511 RMS= 0.86469E-03 Markov E=    -399.7141580     t=   309845.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78747  did not converge
Qu      78747 E=   426565.7760167755 steps= 7631 RMS= 0.29258E-02 Markov E=    -399.7141580     t=   309879.0
Qu      78748 E=     -383.3469174878 steps=  711 RMS= 0.81215E-03 Markov E=    -399.7141580     t=   309881.4
Qu      78749 E=     -384.0576606926 steps=  600 RMS= 0.75430E-03 Markov E=    -399.7141580     t=   309883.2
Qu      78750 E=     -387.6211657177 steps=  629 RMS= 0.97346E-03 Markov E=    -399.7141580     t=   309885.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      78751 E=     -399.7141283500 steps=  406 RMS= 0.85578E-03 Markov E=    -399.7141580     t=   309886.3
Qu      78752 E=     -396.9550649036 steps=  465 RMS= 0.82325E-03 Markov E=    -399.7141284     t=   309887.7
Qu      78753 E=     -394.4480439602 steps=  541 RMS= 0.84398E-03 Markov E=    -399.7141284     t=   309889.3
Qu      78754 E=     -395.2794271702 steps=  507 RMS= 0.89296E-03 Markov E=    -399.7141284     t=   309890.8
Qu      78755 E=     -384.1221904526 steps=  931 RMS= 0.84160E-03 Markov E=    -399.7141284     t=   309894.2
Qu      78756 E=     -399.7119022336 steps=  532 RMS= 0.91987E-03 Markov E=    -399.7141284     t=   309895.8
Qu      78757 E=     -394.0919230176 steps=  539 RMS= 0.64669E-03 Markov E=    -399.7119022     t=   309897.5
Qu      78758 E=     -389.8159468281 steps=  596 RMS= 0.94952E-03 Markov E=    -399.7119022     t=   309899.3
Qu      78759 E=     -397.9722358138 steps=  554 RMS= 0.87856E-03 Markov E=    -399.7119022     t=   309901.1
Qu      78760 E=     -382.8936880017 steps=  580 RMS= 0.95385E-03 Markov E=    -399.7119022     t=   309902.8
Qu      78761 E=     -397.9708403605 steps=  430 RMS= 0.91551E-03 Markov E=    -399.7119022     t=   309904.0
Qu      78762 E=     -399.7141209835 steps=  334 RMS= 0.91462E-03 Markov E=    -399.7119022     t=   309904.9
Qu      78763 E=     -399.7141453043 steps=  466 RMS= 0.96882E-03 Markov E=    -399.7141210     t=   309906.2
Qu      78764 E=     -399.7141574462 steps=  319 RMS= 0.75076E-03 Markov E=    -399.7141453     t=   309907.0
Qu      78765 E=     -392.7503343930 steps=  681 RMS= 0.75140E-03 Markov E=    -399.7141574     t=   309909.2
Qu      78766 E=     -391.9642813638 steps= 1190 RMS= 0.69052E-03 Markov E=    -399.7141574     t=   309913.4
Qu      78767 E=     -399.7141498112 steps=  462 RMS= 0.89128E-03 Markov E=    -399.7141574     t=   309914.7
Qu      78768 E=     -387.9597842722 steps=  644 RMS= 0.88678E-03 Markov E=    -399.7141498     t=   309916.8
Qu      78769 E=     2984.4175787806 steps=  654 RMS= 0.93547E-03 Markov E=    -399.7141498     t=   309919.0
Qu      78770 E=     -393.2335778249 steps=  575 RMS= 0.90414E-03 Markov E=    -399.7141498     t=   309920.7
Qu      78771 E=     -399.7141346382 steps=  382 RMS= 0.89318E-03 Markov E=    -399.7141498     t=   309921.8
WARNING - Quench   78772  did not converge
Qu      78772 E=   969208.2171639653 steps=10000 RMS=  8.4523     Markov E=    -399.7141346     t=   309965.1
Qu      78773 E=     -384.8631264158 steps=  608 RMS= 0.94674E-03 Markov E=    -399.7141346     t=   309967.1
Qu      78774 E=     -394.0918557584 steps=  610 RMS= 0.97049E-03 Markov E=    -399.7141346     t=   309969.0
WARNING - Quench   78775  did not converge
Qu      78775 E=   969216.3494345198 steps=10000 RMS=  5.6158     Markov E=    -399.7141346     t=   310012.4
Qu      78776 E=     -400.0093296795 steps=  726 RMS= 0.86777E-03 Markov E=    -399.7141346     t=   310014.9
Qu      78777 E=     -400.0093837402 steps=  472 RMS= 0.84662E-03 Markov E=    -400.0093297     t=   310016.3
Qu      78778 E=     -394.3889673124 steps=  486 RMS= 0.90826E-03 Markov E=    -400.0093837     t=   310017.7
Qu      78779 E=     -399.5858446056 steps=  633 RMS= 0.99508E-03 Markov E=    -400.0093837     t=   310019.8
Qu      78780 E=     -399.5661264584 steps=  633 RMS= 0.95825E-03 Markov E=    -399.5858446     t=   310021.8
Qu      78781 E=     -384.2993467380 steps=  584 RMS= 0.80697E-03 Markov E=    -399.5661265     t=   310023.7
Qu      78782 E=     -399.0491025208 steps=  597 RMS= 0.77546E-03 Markov E=    -399.5661265     t=   310025.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78783  did not converge
Qu      78783 E=   991680.9609653705 steps=  443 RMS=  260.08     Markov E=    -399.0491025     t=   310027.8
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78784  did not converge
Qu      78784 E=   605356.5676121822 steps= 7595 RMS= 0.28368E-02 Markov E=    -399.0491025     t=   310062.4
Qu      78785 E=     -389.8351057055 steps=  454 RMS= 0.93467E-03 Markov E=    -399.0491025     t=   310063.6
Qu      78786 E=     -392.7792589883 steps=  779 RMS= 0.87127E-03 Markov E=    -399.0491025     t=   310066.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78787  did not converge
Qu      78787 E=   969214.7133314763 steps= 8931 RMS= 0.14425E-01 Markov E=    -399.0491025     t=   310106.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78788  did not converge
Qu      78788 E=   419038.2846870780 steps= 7269 RMS= 0.66485E-02 Markov E=    -399.0491025     t=   310137.5
Qu      78789 E=     -385.4556920715 steps=  635 RMS= 0.95486E-03 Markov E=    -399.0491025     t=   310139.6
Qu      78790 E=     -385.7772233003 steps=  553 RMS= 0.98100E-03 Markov E=    -399.0491025     t=   310141.3
Qu      78791 E=     -399.5858455098 steps=  345 RMS= 0.70358E-03 Markov E=    -399.0491025     t=   310142.2
Qu      78792 E=     -399.5858194613 steps=  344 RMS= 0.88451E-03 Markov E=    -399.5858455     t=   310143.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78793  did not converge
Qu      78793 E=   600757.2390315759 steps= 9168 RMS= 0.48299E-02 Markov E=    -399.5858195     t=   310184.5
TRP   2 in SEG  1 has failed the amide bond check with angle70.746 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      78794 E=     -387.8559138129 steps=  898 RMS= 0.59810E-03 Markov E=    -399.5858195     t=   310187.6
Qu      78795 E=     -381.1418425284 steps=  591 RMS= 0.89160E-03 Markov E=    -399.5858195     t=   310189.5
Qu      78796 E=     -399.4208067763 steps=  592 RMS= 0.94486E-03 Markov E=    -399.5858195     t=   310191.4
Qu      78797 E=   147709.1560717265 steps= 3820 RMS= 0.84989E-03 Markov E=    -399.4208068     t=   310208.0
Qu      78798 E=     -375.6814628024 steps=  737 RMS= 0.91808E-03 Markov E=    -399.4208068     t=   310210.5
Qu      78799 E=     -400.0093758636 steps=  465 RMS= 0.74003E-03 Markov E=    -399.4208068     t=   310211.9
Qu      78800 E=     -399.4204758561 steps=  421 RMS= 0.99382E-03 Markov E=    -400.0093759     t=   310213.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      78801 E=     -379.7039703844 steps=  867 RMS= 0.83270E-03 Markov E=    -400.0093759     t=   310216.0
Qu      78802 E=     -375.2665399641 steps=  557 RMS= 0.98475E-03 Markov E=    -400.0093759     t=   310217.8
Qu      78803 E=     -399.4257267124 steps=  757 RMS= 0.61650E-03 Markov E=    -400.0093759     t=   310220.3
Qu      78804 E=     -399.4204787754 steps=  691 RMS= 0.96741E-03 Markov E=    -399.4257267     t=   310222.6
Qu      78805 E=     -399.4204885881 steps=  422 RMS= 0.76499E-03 Markov E=    -399.4204788     t=   310223.8
Qu      78806 E=     -397.5197226713 steps=  693 RMS= 0.87805E-03 Markov E=    -399.4204886     t=   310226.1
Qu      78807 E=     -366.5262680699 steps=  539 RMS= 0.64695E-03 Markov E=    -399.4204886     t=   310227.8
Qu      78808 E=     -391.5478248822 steps=  920 RMS= 0.89376E-03 Markov E=    -399.4204886     t=   310230.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78809  did not converge
Qu      78809 E=   417638.3454524984 steps= 5300 RMS= 0.23394E-02 Markov E=    -399.4204886     t=   310253.7
Qu      78810 E=     -377.0581082783 steps=  709 RMS= 0.79249E-03 Markov E=    -399.4204886     t=   310256.0
Qu      78811 E=     -399.4204884586 steps=  502 RMS= 0.92379E-03 Markov E=    -399.4204886     t=   310257.5
Qu      78812 E=     -396.6602641128 steps=  383 RMS= 0.90264E-03 Markov E=    -399.4204885     t=   310258.6
Qu      78813 E=     -389.4814809921 steps=  822 RMS= 0.65543E-03 Markov E=    -399.4204885     t=   310261.5
Qu      78814 E=     -393.2932559077 steps=  474 RMS= 0.99792E-03 Markov E=    -399.4204885     t=   310262.8
Qu      78815 E=     -399.4204880065 steps=  637 RMS= 0.89952E-03 Markov E=    -399.4204885     t=   310265.0
Qu      78816 E=     -391.4851030110 steps=  701 RMS= 0.71781E-03 Markov E=    -399.4204880     t=   310267.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78817  did not converge
Qu      78817 E=     -390.6918297508 steps=  986 RMS= 0.14097E-01 Markov E=    -399.4204880     t=   310271.0
Qu      78818 E=     -399.4206350255 steps=  720 RMS= 0.83529E-03 Markov E=    -399.4204880     t=   310273.4
Qu      78819 E=     -396.9954240776 steps=  662 RMS= 0.80721E-03 Markov E=    -399.4206350     t=   310275.6
Qu      78820 E=     -400.0093681631 steps=  426 RMS= 0.91508E-03 Markov E=    -399.4206350     t=   310276.8
Qu      78821 E=     -399.5858485539 steps=  463 RMS= 0.82210E-03 Markov E=    -400.0093682     t=   310278.1
Qu      78822 E=     -399.0541177387 steps=  644 RMS= 0.85652E-03 Markov E=    -399.5858486     t=   310280.2
Qu      78823 E=     -399.0486140969 steps=  441 RMS= 0.85312E-03 Markov E=    -399.0541177     t=   310281.5
Qu      78824 E=     -399.0486123469 steps=  390 RMS= 0.97893E-03 Markov E=    -399.0486141     t=   310282.5
Qu      78825 E=     -393.8138856099 steps=  556 RMS= 0.93717E-03 Markov E=    -399.0486123     t=   310284.3
Qu      78826 E=     -395.5881585120 steps=  447 RMS= 0.88098E-03 Markov E=    -399.0486123     t=   310285.5
Qu      78827 E=     -395.0849872098 steps=  517 RMS= 0.89857E-03 Markov E=    -399.0486123     t=   310287.0
Qu      78828 E=     -393.3650732942 steps=  820 RMS= 0.84245E-03 Markov E=    -399.0486123     t=   310289.9
Qu      78829 E=     -395.9873474203 steps=  633 RMS= 0.90588E-03 Markov E=    -399.0486123     t=   310292.0
Qu      78830 E=     -400.0792506141 steps=  530 RMS= 0.93393E-03 Markov E=    -399.0486123     t=   310293.6
Qu      78831 E=     -399.2234866140 steps=  660 RMS= 0.95748E-03 Markov E=    -400.0792506     t=   310295.7
Qu      78832 E=     -392.3641927330 steps=  677 RMS= 0.99483E-03 Markov E=    -399.2234866     t=   310297.9
Qu      78833 E=     -399.2234965207 steps=  467 RMS= 0.94272E-03 Markov E=    -399.2234866     t=   310299.3
Qu      78834 E=     -395.5935242038 steps=  463 RMS= 0.85176E-03 Markov E=    -399.2234965     t=   310300.6
Qu      78835 E=     -387.9367627859 steps=  850 RMS= 0.95518E-03 Markov E=    -399.2234965     t=   310303.5
Qu      78836 E=     -389.4496838570 steps=  845 RMS= 0.92117E-03 Markov E=    -399.2234965     t=   310306.6
Qu      78837 E=     -391.0252445328 steps=  675 RMS= 0.85140E-03 Markov E=    -399.2234965     t=   310308.8
Qu      78838 E=     -392.4198477304 steps=  521 RMS= 0.81151E-03 Markov E=    -399.2234965     t=   310310.3
Qu      78839 E=     -392.3641472630 steps=  663 RMS= 0.93610E-03 Markov E=    -399.2234965     t=   310312.5
Qu      78840 E=     -399.2237999989 steps=  536 RMS= 0.85253E-03 Markov E=    -399.2234965     t=   310314.1
Qu      78841 E=     -389.8790102667 steps=  733 RMS= 0.75049E-03 Markov E=    -399.2238000     t=   310316.6
Qu      78842 E=     -394.8429434596 steps=  682 RMS= 0.94894E-03 Markov E=    -399.2238000     t=   310318.9
Qu      78843 E=     -385.4751735619 steps=  642 RMS= 0.84395E-03 Markov E=    -399.2238000     t=   310320.9
Qu      78844 E=     -396.1278679876 steps=  683 RMS= 0.95646E-03 Markov E=    -399.2238000     t=   310323.2
Qu      78845 E=     -386.0549172085 steps=  703 RMS= 0.95978E-03 Markov E=    -399.2238000     t=   310325.5
Qu      78846 E=     2946.7874798449 steps=  564 RMS= 0.77102E-03 Markov E=    -399.2238000     t=   310327.3
Qu      78847 E=     -391.6763650320 steps=  582 RMS= 0.90394E-03 Markov E=    -399.2238000     t=   310329.2
Qu      78848 E=     -386.5354432350 steps=  768 RMS= 0.86715E-03 Markov E=    -399.2238000     t=   310331.8
Qu      78849 E=     -391.2544543770 steps=  765 RMS= 0.90689E-03 Markov E=    -399.2238000     t=   310334.4
Qu      78850 E=     -394.8429465151 steps=  665 RMS= 0.93634E-03 Markov E=    -399.2238000     t=   310336.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      78851 E=     -394.8429914328 steps=  878 RMS= 0.48889E-03 Markov E=    -399.2238000     t=   310339.7
Qu      78852 E=     -386.8040341533 steps=  758 RMS= 0.99152E-03 Markov E=    -399.2238000     t=   310342.3
Qu      78853 E=     -395.3531713621 steps=  474 RMS= 0.92746E-03 Markov E=    -399.2238000     t=   310343.7
Qu      78854 E=     -370.8706655746 steps=  846 RMS= 0.84509E-03 Markov E=    -399.2238000     t=   310346.6
Qu      78855 E=     -392.4205949818 steps=  651 RMS= 0.80118E-03 Markov E=    -399.2238000     t=   310348.7
Qu      78856 E=     -389.6512883318 steps=  872 RMS= 0.88458E-03 Markov E=    -399.2238000     t=   310351.7
Qu      78857 E=     -390.3071096295 steps=  385 RMS= 0.98472E-03 Markov E=    -399.2238000     t=   310352.7
Qu      78858 E=     -378.7978554084 steps=  606 RMS= 0.82286E-03 Markov E=    -390.3071096     t=   310354.7
Qu      78859 E=     -389.6682202250 steps=  818 RMS= 0.77106E-03 Markov E=    -390.3071096     t=   310357.6
Qu      78860 E=     -385.0770590431 steps=  692 RMS= 0.74579E-03 Markov E=    -389.6682202     t=   310359.9
Qu      78861 E=     -393.3500765333 steps=  635 RMS= 0.88326E-03 Markov E=    -389.6682202     t=   310362.0
Qu      78862 E=     -379.9070821512 steps=  718 RMS= 0.92835E-03 Markov E=    -393.3500765     t=   310364.4
Qu      78863 E=     -383.9346871393 steps=  612 RMS= 0.90394E-03 Markov E=    -393.3500765     t=   310366.3
Qu      78864 E=     -387.6586556272 steps=  531 RMS= 0.88316E-03 Markov E=    -393.3500765     t=   310367.9
Qu      78865 E=     -387.8686092807 steps=  663 RMS= 0.82059E-03 Markov E=    -393.3500765     t=   310370.1
Qu      78866 E=     -374.5874323484 steps=  562 RMS= 0.90734E-03 Markov E=    -393.3500765     t=   310371.8
Qu      78867 E=     -390.1316351066 steps=  577 RMS= 0.87981E-03 Markov E=    -393.3500765     t=   310373.6
Qu      78868 E=     -383.9905786370 steps=  944 RMS= 0.87210E-03 Markov E=    -393.3500765     t=   310376.7
Qu      78869 E=     -389.2180871669 steps=  339 RMS= 0.92698E-03 Markov E=    -393.3500765     t=   310377.5
Qu      78870 E=     -390.1448991571 steps=  781 RMS= 0.73399E-03 Markov E=    -393.3500765     t=   310380.2
Qu      78871 E=     -390.2463989478 steps=  842 RMS= 0.72415E-03 Markov E=    -393.3500765     t=   310383.2
Qu      78872 E=     -393.3500848365 steps=  594 RMS= 0.93382E-03 Markov E=    -393.3500765     t=   310385.1
Qu      78873 E=     -387.1847969712 steps= 1081 RMS= 0.88712E-03 Markov E=    -393.3500848     t=   310388.9
Qu      78874 E=     -397.8690813049 steps=  764 RMS= 0.78188E-03 Markov E=    -393.3500848     t=   310391.5
Qu      78875 E=     -394.0425644397 steps=  415 RMS= 0.78704E-03 Markov E=    -397.8690813     t=   310392.7
Qu      78876 E=     -397.8085104272 steps=  676 RMS= 0.92137E-03 Markov E=    -397.8690813     t=   310395.0
Qu      78877 E=     -388.0001041924 steps=  663 RMS= 0.90224E-03 Markov E=    -397.8085104     t=   310397.1
Qu      78878 E=     -393.2375932614 steps=  484 RMS= 0.89031E-03 Markov E=    -397.8085104     t=   310398.6
Qu      78879 E=     -390.5256228612 steps=  642 RMS= 0.78936E-03 Markov E=    -397.8085104     t=   310400.7
Qu      78880 E=     -395.7478151288 steps=  773 RMS= 0.66894E-03 Markov E=    -397.8085104     t=   310403.3
Qu      78881 E=     -380.6361270610 steps=  712 RMS= 0.95388E-03 Markov E=    -397.8085104     t=   310405.7
Qu      78882 E=     -384.8198300531 steps=  810 RMS= 0.58003E-03 Markov E=    -397.8085104     t=   310408.5
Qu      78883 E=     -397.8085128967 steps=  352 RMS= 0.84839E-03 Markov E=    -397.8085104     t=   310409.4
Qu      78884 E=     -393.7758967207 steps=  922 RMS= 0.72353E-03 Markov E=    -397.8085129     t=   310412.6
Qu      78885 E=     -395.0293265694 steps=  696 RMS= 0.86958E-03 Markov E=    -397.8085129     t=   310414.9
Qu      78886 E=     -388.1109225409 steps=  539 RMS= 0.99780E-03 Markov E=    -397.8085129     t=   310416.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78887  did not converge
Qu      78887 E=     -395.4190709356 steps=  983 RMS=  2.3878     Markov E=    -397.8085129     t=   310420.1
Qu      78888 E=     -395.7478513437 steps=  619 RMS= 0.98886E-03 Markov E=    -395.4190709     t=   310422.1
Qu      78889 E=     -395.7477604700 steps=  798 RMS= 0.99734E-03 Markov E=    -395.7478513     t=   310424.9
Qu      78890 E=     -397.5697083579 steps=  575 RMS= 0.78383E-03 Markov E=    -395.7477605     t=   310426.7
Qu      78891 E=     -392.9756814350 steps=  454 RMS= 0.91347E-03 Markov E=    -397.5697084     t=   310428.0
Qu      78892 E=     -388.6297199076 steps=  613 RMS= 0.59995E-03 Markov E=    -397.5697084     t=   310430.0
Qu      78893 E=     -392.9760020528 steps=  831 RMS= 0.96110E-03 Markov E=    -397.5697084     t=   310433.0
Qu      78894 E=     -372.6281270237 steps=  613 RMS= 0.91593E-03 Markov E=    -397.5697084     t=   310435.0
Qu      78895 E=     -390.1842036120 steps=  689 RMS= 0.87348E-03 Markov E=    -397.5697084     t=   310437.3
Qu      78896 E=     -387.5694292559 steps=  531 RMS= 0.91924E-03 Markov E=    -397.5697084     t=   310438.9
Qu      78897 E=     -397.5696987362 steps=  367 RMS= 0.99499E-03 Markov E=    -397.5697084     t=   310439.9
Qu      78898 E=     -375.1009473288 steps=  579 RMS= 0.97812E-03 Markov E=    -397.5696987     t=   310441.6
Qu      78899 E=     -386.2606597927 steps=  596 RMS= 0.89077E-03 Markov E=    -397.5696987     t=   310443.5
Qu      78900 E=     -391.6500547604 steps=  581 RMS= 0.90805E-03 Markov E=    -397.5696987     t=   310445.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      78901 E=     -394.6581462502 steps=  763 RMS= 0.92425E-03 Markov E=    -397.5696987     t=   310448.0
Qu      78902 E=     -397.5821531232 steps=  655 RMS= 0.93501E-03 Markov E=    -397.5696987     t=   310450.1
Qu      78903 E=     -375.1866167921 steps=  734 RMS= 0.97575E-03 Markov E=    -397.5821531     t=   310452.6
Qu      78904 E=     -387.8746662667 steps=  659 RMS= 0.90903E-03 Markov E=    -397.5821531     t=   310454.8
Qu      78905 E=     -393.7033569259 steps=  549 RMS= 0.74994E-03 Markov E=    -397.5821531     t=   310456.5
Qu      78906 E=     -383.5649293695 steps=  801 RMS= 0.77376E-03 Markov E=    -397.5821531     t=   310459.3
Qu      78907 E=     -397.5697009202 steps=  600 RMS= 0.80223E-03 Markov E=    -397.5821531     t=   310461.2
Qu      78908 E=     -389.0415243200 steps=  640 RMS= 0.93058E-03 Markov E=    -397.5697009     t=   310463.3
Qu      78909 E=     2100.6807676768 steps=  494 RMS= 0.94635E-03 Markov E=    -397.5697009     t=   310464.8
Qu      78910 E=     -397.5696980522 steps=  460 RMS= 0.86311E-03 Markov E=    -397.5697009     t=   310466.1
WARNING - Quench   78911  did not converge
Qu      78911 E=   969215.0271448075 steps=10000 RMS=  4.3530     Markov E=    -397.5696981     t=   310510.1
Qu      78912 E=     -397.5696638370 steps=  371 RMS= 0.93846E-03 Markov E=    -397.5696981     t=   310511.1
Qu      78913 E=     -372.1131346312 steps= 1097 RMS= 0.62831E-03 Markov E=    -397.5696638     t=   310514.8
Qu      78914 E=     -392.9757200639 steps=  558 RMS= 0.52639E-03 Markov E=    -397.5696638     t=   310516.5
Qu      78915 E=     -392.9756916482 steps=  414 RMS= 0.92461E-03 Markov E=    -397.5696638     t=   310517.7
Qu      78916 E=     -395.7775501522 steps=  605 RMS= 0.98477E-03 Markov E=    -397.5696638     t=   310519.7
Qu      78917 E=     -397.5696929218 steps=  422 RMS= 0.96022E-03 Markov E=    -397.5696638     t=   310520.8
Qu      78918 E=     -397.5801041414 steps=  431 RMS= 0.84049E-03 Markov E=    -397.5696929     t=   310522.1
Qu      78919 E=     -391.6501258505 steps=  632 RMS= 0.89830E-03 Markov E=    -397.5801041     t=   310524.1
Qu      78920 E=     -393.4672412815 steps=  613 RMS= 0.80295E-03 Markov E=    -397.5801041     t=   310526.1
Qu      78921 E=     -371.7668484705 steps=  696 RMS= 0.91189E-03 Markov E=    -397.5801041     t=   310528.5
Qu      78922 E=     -381.5969913552 steps=  645 RMS= 0.80025E-03 Markov E=    -397.5801041     t=   310530.7
Qu      78923 E=     -397.5697041437 steps=  454 RMS= 0.88884E-03 Markov E=    -397.5801041     t=   310531.9
Qu      78924 E=     -395.0638964600 steps=  766 RMS= 0.38990E-03 Markov E=    -397.5697041     t=   310534.6
Qu      78925 E=     -397.5801107073 steps=  573 RMS= 0.81529E-03 Markov E=    -397.5697041     t=   310536.4
Qu      78926 E=     -385.2199928880 steps=  688 RMS= 0.80175E-03 Markov E=    -397.5801107     t=   310538.7
Qu      78927 E=     -397.5801072758 steps=  322 RMS= 0.93423E-03 Markov E=    -397.5801107     t=   310539.5
Qu      78928 E=     -397.5696609772 steps=  438 RMS= 0.85928E-03 Markov E=    -397.5801073     t=   310540.7
Qu      78929 E=     -398.1382441128 steps=  626 RMS= 0.90022E-03 Markov E=    -397.5696610     t=   310542.7
Qu      78930 E=     -381.4347754892 steps=  906 RMS= 0.50439E-03 Markov E=    -398.1382441     t=   310545.7
Qu      78931 E=     -398.5306607840 steps=  869 RMS= 0.77854E-03 Markov E=    -398.1382441     t=   310548.9
Qu      78932 E=     -391.9644469055 steps=  646 RMS= 0.80112E-03 Markov E=    -398.5306608     t=   310551.0
Qu      78933 E=     -386.8297318169 steps= 1383 RMS= 0.69838E-03 Markov E=    -398.5306608     t=   310556.2
Qu      78934 E=     -398.5307329341 steps=  520 RMS= 0.83157E-03 Markov E=    -398.5306608     t=   310557.8
Qu      78935 E=     -399.1391479306 steps=  500 RMS= 0.82573E-03 Markov E=    -398.5307329     t=   310559.3
Qu      78936 E=     -399.1391173357 steps=  439 RMS= 0.97436E-03 Markov E=    -399.1391479     t=   310560.5
Qu      78937 E=     -393.6628447144 steps=  881 RMS= 0.56449E-03 Markov E=    -399.1391173     t=   310563.7
Qu      78938 E=     -394.8419224708 steps=  782 RMS= 0.93784E-03 Markov E=    -399.1391173     t=   310566.4
Qu      78939 E=     -399.1779553168 steps=  653 RMS= 0.94173E-03 Markov E=    -399.1391173     t=   310568.5
Qu      78940 E=     -393.6019930450 steps=  407 RMS= 0.93611E-03 Markov E=    -399.1779553     t=   310569.6
Qu      78941 E=     -391.2807877091 steps=  725 RMS= 0.98923E-03 Markov E=    -399.1779553     t=   310572.0
Qu      78942 E=     -399.1391372683 steps=  612 RMS= 0.63560E-03 Markov E=    -399.1779553     t=   310573.9
Qu      78943 E=     -399.1391420603 steps=  504 RMS= 0.76177E-03 Markov E=    -399.1391373     t=   310575.5
Qu      78944 E=     -399.1391455198 steps=  440 RMS= 0.95083E-03 Markov E=    -399.1391421     t=   310576.7
Qu      78945 E=     -401.0586735647 steps=  626 RMS= 0.86676E-03 Markov E=    -399.1391455     t=   310578.8
Qu      78946 E=     -401.0586699858 steps=  343 RMS= 0.88653E-03 Markov E=    -401.0586736     t=   310579.6
Qu      78947 E=     -401.0587036659 steps=  448 RMS= 0.98309E-03 Markov E=    -401.0586700     t=   310580.9
Qu      78948 E=     -401.0690671673 steps=  681 RMS= 0.98820E-03 Markov E=    -401.0587037     t=   310583.1
Qu      78949 E=     -403.8219169380 steps=  395 RMS= 0.99749E-03 Markov E=    -401.0690672     t=   310584.3
Qu      78950 E=     -369.6197910932 steps=  705 RMS= 0.94542E-03 Markov E=    -403.8219169     t=   310587.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      78951 E=     -385.5902703807 steps= 1061 RMS= 0.72765E-03 Markov E=    -403.8219169     t=   310591.6
Qu      78952 E=     -394.7155342437 steps=  651 RMS= 0.70892E-03 Markov E=    -403.8219169     t=   310594.1
Qu      78953 E=     -396.5487931889 steps=  612 RMS= 0.84324E-03 Markov E=    -403.8219169     t=   310596.4
Qu      78954 E=     -396.7704502562 steps=  552 RMS= 0.90869E-03 Markov E=    -403.8219169     t=   310598.3
Qu      78955 E=     -394.0997597086 steps=  438 RMS= 0.88212E-03 Markov E=    -403.8219169     t=   310599.7
Qu      78956 E=     -402.7586909994 steps=  387 RMS= 0.94217E-03 Markov E=    -403.8219169     t=   310600.9
Qu      78957 E=     -395.3946950782 steps=  686 RMS= 0.73127E-03 Markov E=    -403.8219169     t=   310603.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78958  did not converge
Qu      78958 E=   429908.1091047340 steps= 4665 RMS= 0.49748E-02 Markov E=    -403.8219169     t=   310628.3
Qu      78959 E=     -403.8219134991 steps=  418 RMS= 0.93461E-03 Markov E=    -403.8219169     t=   310629.5
Qu      78960 E=     -394.0997632241 steps=  443 RMS= 0.86449E-03 Markov E=    -403.8219135     t=   310630.9
Qu      78961 E=     -403.8219198203 steps=  376 RMS= 0.99711E-03 Markov E=    -403.8219135     t=   310632.0
Qu      78962 E=     -385.8538798267 steps= 1070 RMS= 0.81861E-03 Markov E=    -403.8219198     t=   310636.5
Qu      78963 E=     -396.4641892553 steps=  744 RMS= 0.99430E-03 Markov E=    -403.8219198     t=   310639.5
Qu      78964 E=     -385.4574624128 steps=  603 RMS= 0.94053E-03 Markov E=    -403.8219198     t=   310641.8
WARNING - Quench   78965  did not converge
Qu      78965 E=   969199.5345309936 steps=10000 RMS= 0.69335     Markov E=    -403.8219198     t=   310695.4
Qu      78966 E=     -403.8219377491 steps=  454 RMS= 0.86227E-03 Markov E=    -403.8219198     t=   310696.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78967  did not converge
Qu      78967 E=     5084.3451982901 steps=   94 RMS=  23.108     Markov E=    -403.8219377     t=   310697.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   78968  did not converge
Qu      78968 E=   429908.1089586183 steps= 5038 RMS= 0.38445E-01 Markov E=    -403.8219377     t=   310724.3
Qu      78969 E=     3281.2433464930 steps=  557 RMS= 0.91996E-03 Markov E=    -403.8219377     t=   310726.2
Qu      78970 E=     -403.8218929205 steps=  397 RMS= 0.88533E-03 Markov E=    -403.8219377     t=   310727.4
Qu      78971 E=     -395.9374689123 steps=  749 RMS= 0.77350E-03 Markov E=    -403.8218929     t=   310730.5
Qu      78972 E=     -400.9820192461 steps=  681 RMS= 0.79921E-03 Markov E=    -403.8218929     t=   310733.1
Qu      78973 E=     -395.8521810365 steps=  706 RMS= 0.82320E-03 Markov E=    -403.8218929     t=   310735.9
Qu      78974 E=     -386.6378823544 steps=  568 RMS= 0.99330E-03 Markov E=    -403.8218929     t=   310737.9
Qu      78975 E=     -403.8219245786 steps=  364 RMS= 0.81888E-03 Markov E=    -403.8218929     t=   310738.9
Qu      78976 E=     -384.2826297008 steps=  826 RMS= 0.92816E-03 Markov E=    -403.8219246     t=   310742.2
Qu      78977 E=     -378.6176866045 steps=  723 RMS= 0.93570E-03 Markov E=    -403.8219246     t=   310745.1
Qu      78978 E=     -389.6100125283 steps=  736 RMS= 0.95926E-03 Markov E=    -403.8219246     t=   310748.0
Qu      78979 E=     -397.2043731942 steps=  396 RMS= 0.99606E-03 Markov E=    -403.8219246     t=   310749.1
Qu      78980 E=     -403.8219234780 steps=  408 RMS= 0.91655E-03 Markov E=    -403.8219246     t=   310750.4
Qu      78981 E=     -392.1348411865 steps=  533 RMS= 0.88270E-03 Markov E=    -403.8219235     t=   310752.2
Qu      78982 E=     -393.3458877054 steps=  740 RMS= 0.97899E-03 Markov E=    -403.8219235     t=   310755.2
Qu      78983 E=     -401.0586852821 steps=  569 RMS= 0.99727E-03 Markov E=    -403.8219235     t=   310757.2
Qu      78984 E=     -396.7704004508 steps=  587 RMS= 0.91919E-03 Markov E=    -403.8219235     t=   310759.4
Qu      78985 E=     -394.1286618031 steps=  728 RMS= 0.97740E-03 Markov E=    -403.8219235     t=   310762.3
Qu      78986 E=     -382.3745365168 steps=  725 RMS= 0.71903E-03 Markov E=    -403.8219235     t=   310765.1
Qu      78987 E=     -376.4634130798 steps=  752 RMS= 0.82150E-03 Markov E=    -403.8219235     t=   310768.1
Qu      78988 E=     -396.6455718899 steps=  807 RMS= 0.85378E-03 Markov E=    -403.8219235     t=   310771.3
Qu      78989 E=     -396.7788211200 steps=  666 RMS= 0.82252E-03 Markov E=    -403.8219235     t=   310773.9
Qu      78990 E=     -401.1122306950 steps=  845 RMS= 0.54540E-03 Markov E=    -403.8219235     t=   310777.5
Qu      78991 E=     -390.3129557619 steps=  626 RMS= 0.91864E-03 Markov E=    -403.8219235     t=   310779.8
Qu      78992 E=     -403.2752947711 steps=  612 RMS= 0.97761E-03 Markov E=    -403.8219235     t=   310782.1
Qu      78993 E=     -398.7412512678 steps=  526 RMS= 0.87585E-03 Markov E=    -403.2752948     t=   310783.9
Qu      78994 E=     -403.2753832360 steps=  479 RMS= 0.69348E-03 Markov E=    -403.2752948     t=   310785.5
Qu      78995 E=     -382.9131333663 steps=  713 RMS= 0.95081E-03 Markov E=    -403.2753832     t=   310788.1
Qu      78996 E=     -392.5117882780 steps=  773 RMS= 0.99312E-03 Markov E=    -403.2753832     t=   310791.3
Qu      78997 E=     -393.2051529669 steps=  698 RMS= 0.73363E-03 Markov E=    -403.2753832     t=   310794.0
Qu      78998 E=     -400.4930932716 steps=  437 RMS= 0.84316E-03 Markov E=    -403.2753832     t=   310795.4
Qu      78999 E=     -395.7391362355 steps=  596 RMS= 0.74597E-03 Markov E=    -403.2753832     t=   310797.5
Qu      79000 E=     -396.1529671468 steps=  851 RMS= 0.82627E-03 Markov E=    -403.2753832     t=   310801.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      79001 E=     -390.5706706809 steps=  546 RMS= 0.81049E-03 Markov E=    -403.2753832     t=   310803.0
Qu      79002 E=     -403.2752811713 steps=  347 RMS= 0.87169E-03 Markov E=    -403.2753832     t=   310804.0
Qu      79003 E=     -400.7518608816 steps=  559 RMS= 0.97125E-03 Markov E=    -403.2752812     t=   310806.0
Qu      79004 E=     -393.2249787141 steps=  500 RMS= 0.85788E-03 Markov E=    -403.2752812     t=   310807.7
Qu      79005 E=     -403.2752883794 steps=  507 RMS= 0.71980E-03 Markov E=    -403.2752812     t=   310809.4
Qu      79006 E=     -396.1519210615 steps=  602 RMS= 0.93786E-03 Markov E=    -403.2752884     t=   310811.6
Qu      79007 E=     -382.7591695152 steps=  806 RMS= 0.75983E-03 Markov E=    -403.2752884     t=   310814.7
Qu      79008 E=     -403.2752785269 steps=  395 RMS= 0.83894E-03 Markov E=    -403.2752884     t=   310815.9
Qu      79009 E=     -401.0353413231 steps=  395 RMS= 0.96931E-03 Markov E=    -403.2752785     t=   310817.1
Qu      79010 E=     -400.4931061525 steps=  476 RMS= 0.88127E-03 Markov E=    -403.2752785     t=   310818.7
Qu      79011 E=     -390.9911261918 steps=  441 RMS= 0.90326E-03 Markov E=    -403.2752785     t=   310820.0
Qu      79012 E=     -389.9931476410 steps=  643 RMS= 0.63498E-03 Markov E=    -403.2752785     t=   310822.5
Qu      79013 E=     -403.2752912688 steps=  595 RMS= 0.99319E-03 Markov E=    -403.2752785     t=   310824.8
Qu      79014 E=     -403.2752609187 steps=  371 RMS= 0.88649E-03 Markov E=    -403.2752913     t=   310825.8
Qu      79015 E=     -403.2752830254 steps=  481 RMS= 0.99362E-03 Markov E=    -403.2752609     t=   310827.4
Qu      79016 E=     -387.6445637341 steps=  589 RMS= 0.82436E-03 Markov E=    -403.2752830     t=   310829.5
Qu      79017 E=     -403.2752585896 steps=  355 RMS= 0.91648E-03 Markov E=    -403.2752830     t=   310830.5
Qu      79018 E=     -373.6912875597 steps=  800 RMS= 0.90123E-03 Markov E=    -403.2752586     t=   310833.9
Qu      79019 E=     -393.8997769313 steps=  739 RMS= 0.94093E-03 Markov E=    -403.2752586     t=   310836.8
Qu      79020 E=     -369.9322738351 steps=  515 RMS= 0.88625E-03 Markov E=    -403.2752586     t=   310838.5
Qu      79021 E=     -372.0212086914 steps=  686 RMS= 0.95807E-03 Markov E=    -403.2752586     t=   310841.3
Qu      79022 E=     -399.6481237626 steps=  536 RMS= 0.79697E-03 Markov E=    -403.2752586     t=   310843.2
Qu      79023 E=     -374.8255434382 steps= 1221 RMS= 0.81324E-03 Markov E=    -403.2752586     t=   310848.8
Qu      79024 E=     -403.2752892192 steps=  521 RMS= 0.65584E-03 Markov E=    -403.2752586     t=   310850.6
Qu      79025 E=     -403.2752491628 steps=  568 RMS= 0.85732E-03 Markov E=    -403.2752892     t=   310852.6
Qu      79026 E=     -403.2752888644 steps=  568 RMS= 0.76066E-03 Markov E=    -403.2752492     t=   310854.7
Qu      79027 E=     -386.7991299745 steps=  652 RMS= 0.82432E-03 Markov E=    -403.2752889     t=   310857.2
Qu      79028 E=     -389.9066027556 steps=  675 RMS= 0.93187E-03 Markov E=    -403.2752889     t=   310859.8
Qu      79029 E=     -394.1041699309 steps=  676 RMS= 0.82269E-03 Markov E=    -403.2752889     t=   310862.5
WARNING - Quench   79030  did not converge
Qu      79030 E=  1063475.8940810310 steps=10000 RMS=  1.7896     Markov E=    -403.2752889     t=   310917.2
Qu      79031 E=     -403.2567527763 steps=  691 RMS= 0.78974E-03 Markov E=    -403.2752889     t=   310919.9
Qu      79032 E=     -386.1803289417 steps=  685 RMS= 0.97878E-03 Markov E=    -403.2567528     t=   310922.4
Qu      79033 E=     -403.2752961085 steps=  510 RMS= 0.90169E-03 Markov E=    -403.2567528     t=   310924.2
Qu      79034 E=     -400.7518823261 steps=  357 RMS= 0.92623E-03 Markov E=    -403.2752961     t=   310925.2
Qu      79035 E=     -403.2752843886 steps=  592 RMS= 0.83730E-03 Markov E=    -403.2752961     t=   310927.3
Qu      79036 E=     -391.4491524202 steps=  525 RMS= 0.80335E-03 Markov E=    -403.2752844     t=   310929.1
Qu      79037 E=     -403.2752904694 steps=  602 RMS= 0.89923E-03 Markov E=    -403.2752844     t=   310931.3
Qu      79038 E=     -396.1519296788 steps=  497 RMS= 0.75768E-03 Markov E=    -403.2752905     t=   310933.0
Qu      79039 E=     -396.1519506461 steps=  681 RMS= 0.91814E-03 Markov E=    -403.2752905     t=   310935.6
Qu      79040 E=     -396.5361548324 steps=  700 RMS= 0.90971E-03 Markov E=    -403.2752905     t=   310938.4
Qu      79041 E=     -403.2752689150 steps=  418 RMS= 0.95266E-03 Markov E=    -403.2752905     t=   310939.6
Qu      79042 E=     -400.7208645017 steps=  981 RMS= 0.83514E-03 Markov E=    -403.2752689     t=   310943.8
Qu      79043 E=     -403.2752952518 steps=  512 RMS= 0.68013E-03 Markov E=    -403.2752689     t=   310945.6
Qu      79044 E=     -403.2753293487 steps=  587 RMS= 0.88194E-03 Markov E=    -403.2752953     t=   310947.7
Qu      79045 E=     -401.6072869235 steps=  431 RMS= 0.93325E-03 Markov E=    -403.2753293     t=   310949.1
Qu      79046 E=     -393.0911968515 steps=  552 RMS= 0.95590E-03 Markov E=    -401.6072869     t=   310951.0
Qu      79047 E=     2108.8355336465 steps=  701 RMS= 0.77525E-03 Markov E=    -401.6072869     t=   310953.9
Qu      79048 E=     -389.0892343515 steps=  434 RMS= 0.68759E-03 Markov E=    -401.6072869     t=   310955.2
Qu      79049 E=     -378.1053157825 steps=  512 RMS= 0.94056E-03 Markov E=    -401.6072869     t=   310957.0
Qu      79050 E=     -401.6073147835 steps=  375 RMS= 0.97848E-03 Markov E=    -401.6072869     t=   310958.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      79051 E=     -387.1571722262 steps=  490 RMS= 0.91217E-03 Markov E=    -401.6073148     t=   310959.7
Qu      79052 E=     6958.0666442606 steps=  983 RMS= 0.78417E-03 Markov E=    -401.6073148     t=   310964.1
Qu      79053 E=     -401.1597240849 steps=  657 RMS= 0.77248E-03 Markov E=    -401.6073148     t=   310966.6
Qu      79054 E=     -401.6073092497 steps=  466 RMS= 0.78921E-03 Markov E=    -401.6073148     t=   310968.1
Qu      79055 E=     -383.4629387081 steps=  619 RMS= 0.86002E-03 Markov E=    -401.6073092     t=   310970.4
Qu      79056 E=     -377.1433032963 steps= 1098 RMS= 0.81972E-03 Markov E=    -401.6073092     t=   310975.0
Qu      79057 E=     -382.4501778303 steps=  784 RMS= 0.85613E-03 Markov E=    -401.6073092     t=   310978.2
Qu      79058 E=     -400.8740945014 steps=  716 RMS= 0.87319E-03 Markov E=    -401.6073092     t=   310981.0
Qu      79059 E=     -387.1311180599 steps=  708 RMS= 0.93850E-03 Markov E=    -400.8740945     t=   310983.7
WARNING - Quench   79060  did not converge
Qu      79060 E=  8435452.0183250200 steps=10000 RMS=  23.258     Markov E=    -400.8740945     t=   311039.2
Qu      79061 E=     -401.3460560379 steps=  462 RMS= 0.81144E-03 Markov E=    -400.8740945     t=   311040.7
Qu      79062 E=     -385.0700300002 steps=  740 RMS= 0.80081E-03 Markov E=    -401.3460560     t=   311043.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79063  did not converge
Qu      79063 E=     -391.4981392423 steps=  987 RMS= 0.18187E-01 Markov E=    -401.3460560     t=   311047.9
Qu      79064 E=     -385.9662224032 steps= 1216 RMS= 0.92404E-03 Markov E=    -401.3460560     t=   311053.4
Qu      79065 E=     -395.8177454109 steps=  909 RMS= 0.69458E-03 Markov E=    -401.3460560     t=   311057.3
Qu      79066 E=     -401.6073151428 steps=  476 RMS= 0.64516E-03 Markov E=    -401.3460560     t=   311058.9
Qu      79067 E=     -393.0914867900 steps=  735 RMS= 0.70816E-03 Markov E=    -401.6073151     t=   311061.8
Qu      79068 E=     -385.9661885256 steps=  436 RMS= 0.88389E-03 Markov E=    -401.6073151     t=   311063.1
Qu      79069 E=     -395.9312299299 steps=  465 RMS= 0.95707E-03 Markov E=    -401.6073151     t=   311064.6
Qu      79070 E=     -392.2876905198 steps=  652 RMS= 0.89621E-03 Markov E=    -401.6073151     t=   311067.2
Qu      79071 E=     -401.6073014396 steps=  393 RMS= 0.87910E-03 Markov E=    -401.6073151     t=   311068.3
Qu      79072 E=     -392.8328833420 steps=  875 RMS= 0.82499E-03 Markov E=    -401.6073014     t=   311072.0
WARNING - Quench   79073  did not converge
Qu      79073 E=   609423.4996097458 steps=10000 RMS=  2.3462     Markov E=    -401.6073014     t=   311127.7
Qu      79074 E=     2976.4823169395 steps=  833 RMS= 0.69907E-03 Markov E=    -401.6073014     t=   311131.2
Qu      79075 E=     -392.3372605586 steps=  683 RMS= 0.94710E-03 Markov E=    -401.6073014     t=   311133.9
Qu      79076 E=     -376.5430808894 steps= 1064 RMS= 0.80415E-03 Markov E=    -401.6073014     t=   311138.6
Qu      79077 E=     -394.4752066040 steps=  685 RMS= 0.69368E-03 Markov E=    -401.6073014     t=   311141.3
Qu      79078 E=     -395.9311751005 steps=  545 RMS= 0.96493E-03 Markov E=    -401.6073014     t=   311143.2
Qu      79079 E=     -389.1011626405 steps=  680 RMS= 0.76988E-03 Markov E=    -401.6073014     t=   311145.8
Qu      79080 E=     -380.6944508516 steps=  788 RMS= 0.74600E-03 Markov E=    -401.6073014     t=   311148.9
Qu      79081 E=     -378.3362456282 steps=  654 RMS= 0.90772E-03 Markov E=    -401.6073014     t=   311151.1
Qu      79082 E=     -401.3460545384 steps=  472 RMS= 0.88370E-03 Markov E=    -401.6073014     t=   311152.7
Qu      79083 E=     -401.6073032150 steps=  384 RMS= 0.99635E-03 Markov E=    -401.6073014     t=   311153.8
Qu      79084 E=     -387.0210064240 steps= 1301 RMS= 0.98508E-03 Markov E=    -401.6073032     t=   311159.6
Qu      79085 E=     -390.0216951324 steps=  759 RMS= 0.84639E-03 Markov E=    -401.6073032     t=   311162.7
Qu      79086 E=     -374.7328216877 steps=  539 RMS= 0.81676E-03 Markov E=    -401.6073032     t=   311164.6
Qu      79087 E=     1592.7901238700 steps=  771 RMS= 0.76226E-03 Markov E=    -401.6073032     t=   311167.7
Qu      79088 E=     3280.9544638540 steps=  680 RMS= 0.99711E-03 Markov E=    -401.6073032     t=   311170.4
Qu      79089 E=     -380.3981210589 steps=  592 RMS= 0.82279E-03 Markov E=    -401.6073032     t=   311172.5
Qu      79090 E=     -401.6072886193 steps=  455 RMS= 0.94533E-03 Markov E=    -401.6073032     t=   311174.0
Qu      79091 E=     -382.5153761770 steps=  506 RMS= 0.76880E-03 Markov E=    -401.6072886     t=   311175.8
WARNING - Quench   79092  did not converge
Qu      79092 E=   969215.2759198974 steps=10000 RMS= 0.21580     Markov E=    -401.6072886     t=   311228.9
Qu      79093 E=     -394.5237128241 steps=  664 RMS= 0.96302E-03 Markov E=    -401.6072886     t=   311231.4
Qu      79094 E=   147712.9902439900 steps= 8008 RMS= 0.89834E-03 Markov E=    -401.6072886     t=   311275.3
Qu      79095 E=     -391.4865903937 steps=  469 RMS= 0.83380E-03 Markov E=    -401.6072886     t=   311276.8
Qu      79096 E=     -393.8548417915 steps=  598 RMS= 0.99578E-03 Markov E=    -401.6072886     t=   311279.1
Qu      79097 E=     -400.0496137178 steps=  612 RMS= 0.68207E-03 Markov E=    -401.6072886     t=   311281.4
Qu      79098 E=     -380.6268110600 steps=  888 RMS= 0.97884E-03 Markov E=    -401.6072886     t=   311285.1
Qu      79099 E=     -401.6073148116 steps=  444 RMS= 0.96390E-03 Markov E=    -401.6072886     t=   311286.5
Qu      79100 E=     -395.3615631569 steps=  428 RMS= 0.87898E-03 Markov E=    -401.6073148     t=   311287.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      79101 E=     -401.3460408827 steps=  350 RMS= 0.80717E-03 Markov E=    -401.6073148     t=   311288.9
Qu      79102 E=     -380.7674519899 steps=  780 RMS= 0.94945E-03 Markov E=    -401.6073148     t=   311292.1
Qu      79103 E=     -401.3460534173 steps=  420 RMS= 0.93855E-03 Markov E=    -401.6073148     t=   311293.4
Qu      79104 E=     -389.7499863658 steps=  507 RMS= 0.95125E-03 Markov E=    -401.3460534     t=   311295.1
Qu      79105 E=     -388.5602102515 steps=  816 RMS= 0.65755E-03 Markov E=    -401.3460534     t=   311298.4
Qu      79106 E=     -390.4810575543 steps=  423 RMS= 0.94359E-03 Markov E=    -401.3460534     t=   311299.8
Qu      79107 E=     -401.3460382372 steps=  502 RMS= 0.98507E-03 Markov E=    -401.3460534     t=   311301.5
Qu      79108 E=     -385.5331923712 steps=  429 RMS= 0.85366E-03 Markov E=    -401.3460382     t=   311302.8
Qu      79109 E=     -401.3460286917 steps=  417 RMS= 0.88275E-03 Markov E=    -401.3460382     t=   311304.1
Qu      79110 E=     -401.3460514803 steps=  480 RMS= 0.75428E-03 Markov E=    -401.3460287     t=   311305.7
Qu      79111 E=     -401.6170006219 steps=  849 RMS= 0.66235E-03 Markov E=    -401.3460515     t=   311309.2
Qu      79112 E=     -398.7046779601 steps=  434 RMS= 0.91020E-03 Markov E=    -401.6170006     t=   311310.6
Qu      79113 E=     -373.4767620574 steps=  813 RMS= 0.80293E-03 Markov E=    -398.7046780     t=   311314.0
Qu      79114 E=   148495.7509212194 steps= 5542 RMS= 0.82066E-03 Markov E=    -398.7046780     t=   311343.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79115  did not converge
Qu      79115 E=   402646.2042441434 steps= 9731 RMS= 0.25347E-02 Markov E=    -398.7046780     t=   311397.6
Qu      79116 E=     -395.0855020688 steps=  575 RMS= 0.97358E-03 Markov E=    -398.7046780     t=   311399.7
Qu      79117 E=     2988.4895257581 steps=  510 RMS= 0.97005E-03 Markov E=    -398.7046780     t=   311401.4
Qu      79118 E=     -394.2811102446 steps=  579 RMS= 0.99107E-03 Markov E=    -398.7046780     t=   311403.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79119  did not converge
Qu      79119 E=   969212.8907534179 steps= 4509 RMS= 0.16892E-01 Markov E=    -398.7046780     t=   311427.9
Qu      79120 E=     -394.1470163558 steps=  647 RMS= 0.56695E-03 Markov E=    -398.7046780     t=   311430.3
Qu      79121 E=     -391.7370229436 steps=  516 RMS= 0.97204E-03 Markov E=    -398.7046780     t=   311432.1
Qu      79122 E=     -394.4741228287 steps=  566 RMS= 0.96462E-03 Markov E=    -398.7046780     t=   311434.1
Qu      79123 E=     -398.7046668894 steps=  381 RMS= 0.93458E-03 Markov E=    -398.7046780     t=   311435.3
Qu      79124 E=     -394.4679016623 steps=  517 RMS= 0.92284E-03 Markov E=    -398.7046669     t=   311437.1
Qu      79125 E=     -394.4678862205 steps=  445 RMS= 0.84329E-03 Markov E=    -398.7046669     t=   311438.5
Qu      79126 E=     -397.4621722539 steps=  530 RMS= 0.78852E-03 Markov E=    -398.7046669     t=   311440.3
Qu      79127 E=     -396.3906256765 steps=  610 RMS= 0.88415E-03 Markov E=    -397.4621723     t=   311442.6
Qu      79128 E=     -374.6633937257 steps=  685 RMS= 0.94495E-03 Markov E=    -397.4621723     t=   311445.3
Qu      79129 E=     -398.7959177791 steps=  481 RMS= 0.92413E-03 Markov E=    -397.4621723     t=   311446.9
Qu      79130 E=     -394.0333133717 steps=  504 RMS= 0.76478E-03 Markov E=    -398.7959178     t=   311448.7
Qu      79131 E=     -394.0332820048 steps=  370 RMS= 0.95113E-03 Markov E=    -394.0333134     t=   311449.7
Qu      79132 E=     -394.0694076097 steps=  515 RMS= 0.96650E-03 Markov E=    -394.0332820     t=   311451.5
Qu      79133 E=     -387.4678327733 steps=  902 RMS= 0.94159E-03 Markov E=    -394.0694076     t=   311455.3
Qu      79134 E=     -394.9727562289 steps=  685 RMS= 0.56761E-03 Markov E=    -394.0694076     t=   311458.0
Qu      79135 E=     -402.1544872386 steps=  871 RMS= 0.88448E-03 Markov E=    -394.9727562     t=   311461.7
Qu      79136 E=     -402.1672407393 steps=  610 RMS= 0.92797E-03 Markov E=    -402.1544872     t=   311463.9
Qu      79137 E=     -390.5485052852 steps=  808 RMS= 0.96849E-03 Markov E=    -402.1672407     t=   311467.3
Qu      79138 E=     -393.6684690796 steps=  501 RMS= 0.92679E-03 Markov E=    -402.1672407     t=   311468.9
Qu      79139 E=     -388.7055204016 steps=  783 RMS= 0.86932E-03 Markov E=    -402.1672407     t=   311472.2
Qu      79140 E=     -390.6777993346 steps=  669 RMS= 0.74753E-03 Markov E=    -402.1672407     t=   311474.9
Qu      79141 E=     -387.6329307456 steps=  560 RMS= 0.89617E-03 Markov E=    -402.1672407     t=   311476.9
Qu      79142 E=     -401.0935747275 steps=  632 RMS= 0.96840E-03 Markov E=    -402.1672407     t=   311479.3
Qu      79143 E=     -389.0512022449 steps=  525 RMS= 0.92546E-03 Markov E=    -402.1672407     t=   311481.1
Qu      79144 E=     -401.8865493973 steps=  347 RMS= 0.87840E-03 Markov E=    -402.1672407     t=   311482.1
Qu      79145 E=     -401.8865662855 steps=  646 RMS= 0.86454E-03 Markov E=    -402.1672407     t=   311484.6
Qu      79146 E=     -402.1672870214 steps=  550 RMS= 0.97989E-03 Markov E=    -401.8865663     t=   311486.6
Qu      79147 E=     -390.6774910822 steps=  717 RMS= 0.87811E-03 Markov E=    -402.1672870     t=   311489.5
Qu      79148 E=     -402.1672830309 steps=  353 RMS= 0.76968E-03 Markov E=    -402.1672870     t=   311490.5
Qu      79149 E=     -401.8865657558 steps=  487 RMS= 0.87699E-03 Markov E=    -402.1672830     t=   311492.1
Qu      79150 E=     4424.0931728088 steps=  772 RMS= 0.90926E-03 Markov E=    -401.8865658     t=   311495.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      79151 E=     -394.6698061300 steps=  463 RMS= 0.96156E-03 Markov E=    -401.8865658     t=   311496.8
Qu      79152 E=     -396.5488031482 steps=  498 RMS= 0.99157E-03 Markov E=    -401.8865658     t=   311498.5
Qu      79153 E=     -386.7731551867 steps=  866 RMS= 0.76767E-03 Markov E=    -401.8865658     t=   311502.0
Qu      79154 E=     -394.3938471104 steps=  358 RMS= 0.97871E-03 Markov E=    -401.8865658     t=   311503.0
Qu      79155 E=     -401.8865520614 steps=  560 RMS= 0.72823E-03 Markov E=    -401.8865658     t=   311505.1
Qu      79156 E=     -402.1672872323 steps=  493 RMS= 0.99652E-03 Markov E=    -401.8865521     t=   311506.7
Qu      79157 E=     -402.0866548219 steps=  378 RMS= 0.98874E-03 Markov E=    -402.1672872     t=   311507.8
Qu      79158 E=     -402.0248751420 steps=  508 RMS= 0.85893E-03 Markov E=    -402.0866548     t=   311509.6
Qu      79159 E=     -393.9944715954 steps=  652 RMS= 0.86825E-03 Markov E=    -402.0248751     t=   311512.0
Qu      79160 E=     -402.0248763984 steps=  513 RMS= 0.85522E-03 Markov E=    -402.0248751     t=   311513.8
Qu      79161 E=     -395.3563915659 steps=  776 RMS= 0.82389E-03 Markov E=    -402.0248764     t=   311517.0
Qu      79162 E=     -392.0497775685 steps=  917 RMS= 0.72985E-03 Markov E=    -402.0248764     t=   311520.7
Qu      79163 E=     -394.5221355969 steps=  625 RMS= 0.90548E-03 Markov E=    -402.0248764     t=   311523.1
Qu      79164 E=     -383.8952662865 steps=  928 RMS= 0.88597E-03 Markov E=    -402.0248764     t=   311526.9
Qu      79165 E=     -395.3563666883 steps=  529 RMS= 0.98213E-03 Markov E=    -402.0248764     t=   311528.8
Qu      79166 E=     -402.0638251584 steps=  830 RMS= 0.82141E-03 Markov E=    -402.0248764     t=   311532.2
Qu      79167 E=     -401.2712993587 steps=  789 RMS= 0.99578E-03 Markov E=    -402.0638252     t=   311535.5
Qu      79168 E=     -402.0248805458 steps=  527 RMS= 0.98802E-03 Markov E=    -402.0638252     t=   311537.4
Qu      79169 E=     -393.8940287174 steps=  925 RMS= 0.80841E-03 Markov E=    -402.0248805     t=   311541.3
Qu      79170 E=     -402.0248843355 steps=  557 RMS= 0.96018E-03 Markov E=    -402.0248805     t=   311543.4
Qu      79171 E=     -402.0866339933 steps=  306 RMS= 0.93138E-03 Markov E=    -402.0248843     t=   311544.2
Qu      79172 E=     -379.8996277820 steps=  558 RMS= 0.81915E-03 Markov E=    -402.0866340     t=   311546.1
Qu      79173 E=     -402.0866339491 steps=  333 RMS= 0.98356E-03 Markov E=    -402.0866340     t=   311547.0
Qu      79174 E=     -378.9950786810 steps=  699 RMS= 0.76960E-03 Markov E=    -402.0866339     t=   311549.6
Qu      79175 E=     -402.0248680928 steps=  375 RMS= 0.98568E-03 Markov E=    -402.0866339     t=   311550.7
Qu      79176 E=   147699.8674482847 steps= 4186 RMS= 0.84527E-03 Markov E=    -402.0248681     t=   311573.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79177  did not converge
Qu      79177 E=     -379.0443061065 steps=  993 RMS= 0.13329     Markov E=    -402.0248681     t=   311577.6
Qu      79178 E=     -384.9898183550 steps=  954 RMS= 0.92953E-03 Markov E=    -402.0248681     t=   311581.7
Qu      79179 E=     -388.0335723807 steps=  771 RMS= 0.87841E-03 Markov E=    -402.0248681     t=   311584.8
Qu      79180 E=     -402.0866526415 steps=  326 RMS= 0.84818E-03 Markov E=    -402.0248681     t=   311585.7
Qu      79181 E=     -398.6946607027 steps=  475 RMS= 0.76331E-03 Markov E=    -402.0866526     t=   311587.2
Qu      79182 E=     -394.2037797648 steps=  493 RMS= 0.96026E-03 Markov E=    -402.0866526     t=   311588.9
Qu      79183 E=     -402.0866539953 steps=  569 RMS= 0.95210E-03 Markov E=    -402.0866526     t=   311591.0
Qu      79184 E=     -384.7189866556 steps=  770 RMS= 0.88266E-03 Markov E=    -402.0866540     t=   311594.2
Qu      79185 E=     -402.0248420321 steps=  380 RMS= 0.95511E-03 Markov E=    -402.0866540     t=   311595.3
Qu      79186 E=     -402.0248833270 steps=  687 RMS= 0.96984E-03 Markov E=    -402.0248420     t=   311598.1
Qu      79187 E=     -402.0248412562 steps=  359 RMS= 0.88539E-03 Markov E=    -402.0248833     t=   311599.1
Qu      79188 E=     -397.6772912730 steps=  572 RMS= 0.89161E-03 Markov E=    -402.0248413     t=   311601.1
Qu      79189 E=     -402.0248730225 steps=  370 RMS= 0.81698E-03 Markov E=    -402.0248413     t=   311602.2
Qu      79190 E=     -367.6609910059 steps=  676 RMS= 0.81879E-03 Markov E=    -402.0248730     t=   311604.8
Qu      79191 E=     2987.3508693380 steps= 1036 RMS= 0.71422E-03 Markov E=    -402.0248730     t=   311609.3
Qu      79192 E=     -394.9884888645 steps=  425 RMS= 0.87774E-03 Markov E=    -402.0248730     t=   311610.6
Qu      79193 E=     -385.6742839820 steps=  649 RMS= 0.92275E-03 Markov E=    -402.0248730     t=   311613.1
Qu      79194 E=     -397.6773625341 steps=  753 RMS= 0.96410E-03 Markov E=    -402.0248730     t=   311616.0
Qu      79195 E=     -389.5087359085 steps=  913 RMS= 0.90473E-03 Markov E=    -402.0248730     t=   311620.0
Qu      79196 E=     -397.6774026533 steps= 1123 RMS= 0.87481E-03 Markov E=    -402.0248730     t=   311624.9
Qu      79197 E=     -395.3563117193 steps=  685 RMS= 0.95413E-03 Markov E=    -402.0248730     t=   311627.6
Qu      79198 E=     -402.0248509377 steps=  590 RMS= 0.86237E-03 Markov E=    -402.0248730     t=   311629.8
Qu      79199 E=     -402.0248258517 steps=  324 RMS= 0.95096E-03 Markov E=    -402.0248509     t=   311630.7
Qu      79200 E=     -394.5061339545 steps=  723 RMS= 0.73376E-03 Markov E=    -402.0248259     t=   311633.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      79201 E=     -381.7410180072 steps=  490 RMS= 0.89824E-03 Markov E=    -402.0248259     t=   311635.3
Qu      79202 E=     -395.5845972416 steps=  575 RMS= 0.95986E-03 Markov E=    -402.0248259     t=   311637.4
Qu      79203 E=     -402.4582440322 steps=  783 RMS= 0.91777E-03 Markov E=    -402.0248259     t=   311640.6
Qu      79204 E=     -402.4540486766 steps=  325 RMS= 0.92239E-03 Markov E=    -402.4582440     t=   311641.5
Qu      79205 E=     -395.5215803738 steps=  707 RMS= 0.59960E-03 Markov E=    -402.4540487     t=   311644.3
Qu      79206 E=   148149.4175597964 steps= 6521 RMS= 0.94696E-03 Markov E=    -402.4540487     t=   311679.6
WARNING - Quench   79207  did not converge
Qu      79207 E=  1034707.8556290520 steps=10000 RMS=  1.0763     Markov E=    -402.4540487     t=   311735.9
Qu      79208 E=     -391.7572646373 steps=  467 RMS= 0.98184E-03 Markov E=    -402.4540487     t=   311737.4
Qu      79209 E=     -394.1732158276 steps=  640 RMS= 0.91808E-03 Markov E=    -402.4540487     t=   311739.8
Qu      79210 E=     -379.8766213462 steps= 1306 RMS= 0.90835E-03 Markov E=    -402.4540487     t=   311745.6
Qu      79211 E=     -402.4540855799 steps=  431 RMS= 0.90189E-03 Markov E=    -402.4540487     t=   311747.0
Qu      79212 E=     -386.9309893287 steps=  692 RMS= 0.97290E-03 Markov E=    -402.4540856     t=   311749.7
Qu      79213 E=     -402.4540923957 steps=  472 RMS= 0.78488E-03 Markov E=    -402.4540856     t=   311751.2
Qu      79214 E=     -394.1663129117 steps=  565 RMS= 0.69685E-03 Markov E=    -402.4540924     t=   311753.2
Qu      79215 E=     2971.8848340615 steps= 1268 RMS= 0.70854E-03 Markov E=    -402.4540924     t=   311759.2
Qu      79216 E=     -377.1061117353 steps=  592 RMS= 0.93839E-03 Markov E=    -402.4540924     t=   311761.3
Qu      79217 E=     -400.1879472215 steps=  644 RMS= 0.96483E-03 Markov E=    -402.4540924     t=   311763.8
Qu      79218 E=     -399.5074209209 steps=  680 RMS= 0.99309E-03 Markov E=    -402.4540924     t=   311766.4
Qu      79219 E=     -390.1245429285 steps=  910 RMS= 0.95733E-03 Markov E=    -399.5074209     t=   311770.3
Qu      79220 E=     -388.7904887319 steps=  936 RMS= 0.68030E-03 Markov E=    -399.5074209     t=   311774.2
Qu      79221 E=     -389.0214886117 steps=  688 RMS= 0.58379E-03 Markov E=    -399.5074209     t=   311776.8
Qu      79222 E=     -393.9058610856 steps=  731 RMS= 0.84447E-03 Markov E=    -399.5074209     t=   311779.7
Qu      79223 E=     -380.9091894241 steps=  901 RMS= 0.93420E-03 Markov E=    -399.5074209     t=   311783.3
Qu      79224 E=     -397.5042254995 steps=  799 RMS= 0.99417E-03 Markov E=    -399.5074209     t=   311786.5
Qu      79225 E=     -402.4541045698 steps=  525 RMS= 0.77720E-03 Markov E=    -399.5074209     t=   311788.3
Qu      79226 E=     -397.8638108609 steps=  711 RMS= 0.98026E-03 Markov E=    -402.4541046     t=   311791.1
Qu      79227 E=     -402.4569998525 steps=  779 RMS= 0.76690E-03 Markov E=    -402.4541046     t=   311794.2
Qu      79228 E=     -402.4333143833 steps=  716 RMS= 0.66831E-03 Markov E=    -402.4569999     t=   311797.0
Qu      79229 E=     -394.3774355948 steps=  507 RMS= 0.80589E-03 Markov E=    -402.4333144     t=   311798.7
WARNING - Quench   79230  did not converge
Qu      79230 E=  1697939.0744812680 steps=10000 RMS= 0.92381     Markov E=    -402.4333144     t=   311853.3
Qu      79231 E=     -393.8766156540 steps=  822 RMS= 0.88111E-03 Markov E=    -402.4333144     t=   311856.6
Qu      79232 E=     -386.8255577570 steps=  701 RMS= 0.95792E-03 Markov E=    -402.4333144     t=   311859.4
Qu      79233 E=     -380.1676046637 steps=  811 RMS= 0.64501E-03 Markov E=    -402.4333144     t=   311862.6
Qu      79234 E=     -392.1730485058 steps=  685 RMS= 0.63387E-03 Markov E=    -402.4333144     t=   311865.3
Qu      79235 E=     -393.4843482537 steps=  972 RMS= 0.99450E-03 Markov E=    -402.4333144     t=   311869.3
Qu      79236 E=     -393.2898475545 steps=  680 RMS= 0.98679E-03 Markov E=    -402.4333144     t=   311871.8
Qu      79237 E=     -398.0099481278 steps=  518 RMS= 0.78744E-03 Markov E=    -402.4333144     t=   311873.5
Qu      79238 E=     -374.1895005111 steps=  509 RMS= 0.99359E-03 Markov E=    -402.4333144     t=   311875.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79239  did not converge
Qu      79239 E=   577582.9323882894 steps= 9363 RMS= 0.19358E-01 Markov E=    -402.4333144     t=   311925.9
Qu      79240 E=     -399.6481352577 steps=  562 RMS= 0.87301E-03 Markov E=    -402.4333144     t=   311927.9
Qu      79241 E=     -382.9913316559 steps=  705 RMS= 0.97869E-03 Markov E=    -399.6481353     t=   311930.6
Qu      79242 E=     -399.6481173415 steps=  494 RMS= 0.96390E-03 Markov E=    -399.6481353     t=   311932.3
Qu      79243 E=     -389.3657669915 steps=  727 RMS= 0.82539E-03 Markov E=    -399.6481173     t=   311935.2
Qu      79244 E=     -401.8994203736 steps=  512 RMS= 0.99618E-03 Markov E=    -399.6481173     t=   311936.9
Qu      79245 E=     -397.4292820641 steps=  758 RMS= 0.67193E-03 Markov E=    -401.8994204     t=   311940.0
Qu      79246 E=     -397.6044794055 steps=  815 RMS= 0.74757E-03 Markov E=    -401.8994204     t=   311943.3
Qu      79247 E=     -389.7210428225 steps=  693 RMS= 0.72888E-03 Markov E=    -401.8994204     t=   311946.0
Qu      79248 E=     -394.9023930897 steps=  487 RMS= 0.83900E-03 Markov E=    -401.8994204     t=   311947.6
Qu      79249 E=     -388.2181422292 steps=  772 RMS= 0.82702E-03 Markov E=    -401.8994204     t=   311950.8
Qu      79250 E=     -403.2752410229 steps=  369 RMS= 0.94210E-03 Markov E=    -401.8994204     t=   311951.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      79251 E=     -396.6488240746 steps=  616 RMS= 0.95785E-03 Markov E=    -403.2752410     t=   311954.2
Qu      79252 E=     -396.1526853495 steps=  484 RMS= 0.86234E-03 Markov E=    -403.2752410     t=   311955.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79253  did not converge
Qu      79253 E=     -389.7464084801 steps=  995 RMS= 0.25812E-02 Markov E=    -403.2752410     t=   311959.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79254  did not converge
Qu      79254 E=     -383.5046294043 steps=  978 RMS= 0.10187     Markov E=    -403.2752410     t=   311964.2
Qu      79255 E=     -403.2752853722 steps=  385 RMS= 0.97529E-03 Markov E=    -403.2752410     t=   311965.4
Qu      79256 E=     -383.0752902962 steps=  563 RMS= 0.91903E-03 Markov E=    -403.2752854     t=   311967.3
Qu      79257 E=     -372.9487262554 steps= 1053 RMS= 0.91264E-03 Markov E=    -403.2752854     t=   311972.0
Qu      79258 E=     -400.2087965443 steps=  936 RMS= 0.80038E-03 Markov E=    -403.2752854     t=   311975.9
Qu      79259 E=     -387.0574113790 steps=  976 RMS= 0.76804E-03 Markov E=    -403.2752854     t=   311979.8
Qu      79260 E=     -391.1294004639 steps=  585 RMS= 0.92250E-03 Markov E=    -403.2752854     t=   311981.9
Qu      79261 E=     -400.4931015412 steps=  682 RMS= 0.94322E-03 Markov E=    -403.2752854     t=   311984.5
Qu      79262 E=     -403.2752458801 steps=  338 RMS= 0.97969E-03 Markov E=    -403.2752854     t=   311985.4
Qu      79263 E=     -386.2688014290 steps=  478 RMS= 0.91057E-03 Markov E=    -403.2752459     t=   311987.0
Qu      79264 E=     -400.2015436090 steps=  432 RMS= 0.82399E-03 Markov E=    -403.2752459     t=   311988.3
Qu      79265 E=     -390.0381070496 steps=  530 RMS= 0.97786E-03 Markov E=    -403.2752459     t=   311990.2
Qu      79266 E=     -390.2086280161 steps=  734 RMS= 0.77790E-03 Markov E=    -403.2752459     t=   311993.1
Qu      79267 E=     -396.1519052006 steps=  530 RMS= 0.76340E-03 Markov E=    -403.2752459     t=   311994.9
Qu      79268 E=     -400.4930779097 steps=  446 RMS= 0.99720E-03 Markov E=    -403.2752459     t=   311996.3
Qu      79269 E=     -393.4364531517 steps=  580 RMS= 0.99545E-03 Markov E=    -400.4930779     t=   311998.4
Qu      79270 E=     -400.4930064928 steps=  494 RMS= 0.88263E-03 Markov E=    -400.4930779     t=   312000.1
Qu      79271 E=     -400.7310853126 steps=  696 RMS= 0.82553E-03 Markov E=    -400.4930065     t=   312002.7
Qu      79272 E=     -393.2918101197 steps=  626 RMS= 0.94884E-03 Markov E=    -400.7310853     t=   312005.1
Qu      79273 E=     -394.8014560025 steps=  726 RMS= 0.54880E-03 Markov E=    -400.7310853     t=   312007.9
Qu      79274 E=     1553.0464724403 steps=  555 RMS= 0.82727E-03 Markov E=    -400.7310853     t=   312009.9
Qu      79275 E=     -403.1423334785 steps=  529 RMS= 0.93162E-03 Markov E=    -400.7310853     t=   312011.7
Qu      79276 E=     -399.4589803347 steps=  484 RMS= 0.79121E-03 Markov E=    -403.1423335     t=   312013.3
Qu      79277 E=     2976.4618626537 steps=  613 RMS= 0.98380E-03 Markov E=    -403.1423335     t=   312015.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79278  did not converge
Qu      79278 E=  1075017.3930583950 steps= 7849 RMS= 0.73918E-02 Markov E=    -403.1423335     t=   312058.7
Qu      79279 E=     -377.5696796559 steps=  648 RMS= 0.98280E-03 Markov E=    -403.1423335     t=   312061.1
Qu      79280 E=     -400.7418425035 steps=  553 RMS= 0.85188E-03 Markov E=    -403.1423335     t=   312063.1
Qu      79281 E=     -396.4661037974 steps=  695 RMS= 0.77633E-03 Markov E=    -403.1423335     t=   312065.8
Qu      79282 E=     -393.7147019691 steps=  623 RMS= 0.97339E-03 Markov E=    -403.1423335     t=   312068.1
Qu      79283 E=     -397.8436834634 steps=  518 RMS= 0.99159E-03 Markov E=    -403.1423335     t=   312069.9
Qu      79284 E=     2100.4549607761 steps=  841 RMS= 0.90133E-03 Markov E=    -403.1423335     t=   312073.6
Qu      79285 E=     -403.1423652814 steps=  324 RMS= 0.90918E-03 Markov E=    -403.1423335     t=   312074.4
Qu      79286 E=     -400.7418305540 steps=  459 RMS= 0.89752E-03 Markov E=    -403.1423653     t=   312076.0
Qu      79287 E=     -395.9812236239 steps=  808 RMS= 0.74198E-03 Markov E=    -403.1423653     t=   312079.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
Qu      79288 E=     -372.4845021726 steps=  805 RMS= 0.77474E-03 Markov E=    -403.1423653     t=   312082.9
Qu      79289 E=     -385.2382067070 steps=  835 RMS= 0.69979E-03 Markov E=    -403.1423653     t=   312086.6
Qu      79290 E=     -387.9518713222 steps=  954 RMS= 0.71399E-03 Markov E=    -403.1423653     t=   312090.8
Qu      79291 E=     -383.1640659197 steps=  402 RMS= 0.95958E-03 Markov E=    -403.1423653     t=   312092.0
Qu      79292 E=     -389.5607496732 steps=  428 RMS= 0.91358E-03 Markov E=    -403.1423653     t=   312093.3
Qu      79293 E=     -385.8808902049 steps=  817 RMS= 0.68577E-03 Markov E=    -403.1423653     t=   312096.8
Qu      79294 E=     -391.2601332088 steps=  524 RMS= 0.85880E-03 Markov E=    -403.1423653     t=   312098.6
Qu      79295 E=     -397.7251448483 steps=  689 RMS= 0.97898E-03 Markov E=    -403.1423653     t=   312101.3
Qu      79296 E=     -393.3196737987 steps=  506 RMS= 0.91563E-03 Markov E=    -403.1423653     t=   312103.0
Qu      79297 E=     -397.4206872063 steps=  372 RMS= 0.87312E-03 Markov E=    -403.1423653     t=   312104.1
Qu      79298 E=     -394.8262427577 steps= 1034 RMS= 0.98538E-03 Markov E=    -403.1423653     t=   312108.7
Qu      79299 E=     -396.6488334143 steps=  530 RMS= 0.84637E-03 Markov E=    -403.1423653     t=   312110.6
Qu      79300 E=     -387.3493421867 steps=  661 RMS= 0.91714E-03 Markov E=    -403.1423653     t=   312113.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      79301 E=     -403.1423706859 steps=  431 RMS= 0.81568E-03 Markov E=    -403.1423653     t=   312114.6
Qu      79302 E=     -401.6942296449 steps=  724 RMS= 0.95197E-03 Markov E=    -403.1423707     t=   312117.5
WARNING - Quench   79303  did not converge
Qu      79303 E=   969199.6583721404 steps=10000 RMS= 0.40835     Markov E=    -401.6942296     t=   312173.3
Qu      79304 E=     -390.2926200646 steps=  463 RMS= 0.94486E-03 Markov E=    -401.6942296     t=   312174.9
Qu      79305 E=     -390.0016028139 steps=  751 RMS= 0.82209E-03 Markov E=    -401.6942296     t=   312178.0
Qu      79306 E=     -401.8788128201 steps=  864 RMS= 0.96103E-03 Markov E=    -401.6942296     t=   312181.7
Qu      79307 E=     -391.9470256208 steps=  747 RMS= 0.90527E-03 Markov E=    -401.8788128     t=   312184.7
Qu      79308 E=     -382.5401573687 steps=  685 RMS= 0.62316E-03 Markov E=    -401.8788128     t=   312187.3
Qu      79309 E=     -401.8788015800 steps=  445 RMS= 0.83796E-03 Markov E=    -401.8788128     t=   312188.7
Qu      79310 E=     2110.8742709330 steps=  722 RMS= 0.95780E-03 Markov E=    -401.8788016     t=   312191.6
Qu      79311 E=     -395.0173658865 steps=  441 RMS= 0.70234E-03 Markov E=    -401.8788016     t=   312193.0
Qu      79312 E=     -398.4955014290 steps=  636 RMS= 0.84353E-03 Markov E=    -401.8788016     t=   312195.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79313  did not converge
Qu      79313 E=   408304.0729250474 steps= 9852 RMS= 0.50643E-02 Markov E=    -401.8788016     t=   312251.2
Qu      79314 E=     -375.5005653416 steps=  785 RMS= 0.77404E-03 Markov E=    -401.8788016     t=   312254.4
Qu      79315 E=     -397.3117342437 steps=  557 RMS= 0.83282E-03 Markov E=    -401.8788016     t=   312256.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79316  did not converge
Qu      79316 E=   429923.7665139975 steps= 6509 RMS= 0.19383E-02 Markov E=    -401.8788016     t=   312291.2
Qu      79317 E=     -401.8785647022 steps=  486 RMS= 0.80176E-03 Markov E=    -401.8788016     t=   312292.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79318  did not converge
Qu      79318 E=   605361.7479373158 steps= 5470 RMS= 0.30490E-01 Markov E=    -401.8785647     t=   312323.2
Qu      79319 E=     -395.4069263803 steps=  402 RMS= 0.81203E-03 Markov E=    -401.8785647     t=   312324.5
Qu      79320 E=     -401.9098221548 steps=  787 RMS= 0.90581E-03 Markov E=    -401.8785647     t=   312327.7
Qu      79321 E=     -401.8787780371 steps=  297 RMS= 0.90990E-03 Markov E=    -401.9098222     t=   312328.5
Qu      79322 E=     -388.3202748777 steps=  675 RMS= 0.77471E-03 Markov E=    -401.8787780     t=   312331.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79323  did not converge
Qu      79323 E=     -401.8850501444 steps=  993 RMS= 0.17304E-02 Markov E=    -401.8787780     t=   312335.8
Qu      79324 E=     -390.7379783604 steps=  518 RMS= 0.94440E-03 Markov E=    -401.8850501     t=   312337.6
Qu      79325 E=     -399.5332039846 steps=  565 RMS= 0.97147E-03 Markov E=    -401.8850501     t=   312339.6
Qu      79326 E=     -400.9623536026 steps= 1081 RMS= 0.97582E-03 Markov E=    -399.5332040     t=   312344.6
Qu      79327 E=     -388.2886162184 steps=  915 RMS= 0.82481E-03 Markov E=    -400.9623536     t=   312348.5
Qu      79328 E=     -384.1373329812 steps=  414 RMS= 0.81065E-03 Markov E=    -400.9623536     t=   312349.8
Qu      79329 E=     -395.2305291683 steps=  443 RMS= 0.91123E-03 Markov E=    -400.9623536     t=   312351.2
Qu      79330 E=     -392.9427695315 steps=  518 RMS= 0.93187E-03 Markov E=    -400.9623536     t=   312353.0
Qu      79331 E=     -391.7643123704 steps=  705 RMS= 0.90240E-03 Markov E=    -400.9623536     t=   312355.9
Qu      79332 E=     -398.7999043535 steps=  551 RMS= 0.88470E-03 Markov E=    -400.9623536     t=   312357.9
Qu      79333 E=     -394.8268132095 steps=  645 RMS= 0.97984E-03 Markov E=    -400.9623536     t=   312360.4
Qu      79334 E=     -391.2634704973 steps=  786 RMS= 0.95617E-03 Markov E=    -400.9623536     t=   312363.8
Qu      79335 E=     2784.4589194532 steps=  648 RMS= 0.98313E-03 Markov E=    -400.9623536     t=   312366.0
Qu      79336 E=     -400.9623295215 steps=  351 RMS= 0.89698E-03 Markov E=    -400.9623536     t=   312366.9
Qu      79337 E=     -393.8491998129 steps=  677 RMS= 0.83226E-03 Markov E=    -400.9623295     t=   312369.2
Qu      79338 E=     -393.2223891090 steps= 1122 RMS= 0.97023E-03 Markov E=    -400.9623295     t=   312373.3
Qu      79339 E=     -396.5361853641 steps=  618 RMS= 0.89715E-03 Markov E=    -400.9623295     t=   312375.3
Qu      79340 E=     -391.2053116640 steps=  667 RMS= 0.98905E-03 Markov E=    -400.9623295     t=   312377.6
Qu      79341 E=     -395.9477390814 steps=  699 RMS= 0.94305E-03 Markov E=    -400.9623295     t=   312379.9
Qu      79342 E=     -400.9623289300 steps=  373 RMS= 0.90996E-03 Markov E=    -400.9623295     t=   312380.9
Qu      79343 E=     -394.8262227620 steps=  696 RMS= 0.99318E-03 Markov E=    -400.9623289     t=   312383.3
Qu      79344 E=     -381.5157605269 steps=  637 RMS= 0.89689E-03 Markov E=    -400.9623289     t=   312385.4
Qu      79345 E=     -385.5892190058 steps=  570 RMS= 0.85176E-03 Markov E=    -400.9623289     t=   312387.2
Qu      79346 E=     -396.4453276939 steps=  590 RMS= 0.95837E-03 Markov E=    -400.9623289     t=   312389.1
Qu      79347 E=     -389.8592075401 steps=  470 RMS= 0.96465E-03 Markov E=    -400.9623289     t=   312390.5
Qu      79348 E=     -390.5433472534 steps=  464 RMS= 0.81631E-03 Markov E=    -400.9623289     t=   312391.8
Qu      79349 E=     -403.1423483362 steps=  561 RMS= 0.98045E-03 Markov E=    -400.9623289     t=   312393.6
Qu      79350 E=     -400.9986356366 steps=  504 RMS= 0.86790E-03 Markov E=    -403.1423483     t=   312395.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench   79351  did not converge
Qu      79351 E=   969203.4076751421 steps=10000 RMS= 0.78849E-01 Markov E=    -403.1423483     t=   312440.3
Qu      79352 E=     2109.0863387935 steps=  633 RMS= 0.96472E-03 Markov E=    -403.1423483     t=   312442.4
Qu      79353 E=     -391.1922712859 steps=  469 RMS= 0.82895E-03 Markov E=    -403.1423483     t=   312443.7
Qu      79354 E=     -393.4490386356 steps=  556 RMS= 0.59775E-03 Markov E=    -403.1423483     t=   312445.5
Qu      79355 E=     -403.1423669738 steps=  528 RMS= 0.68807E-03 Markov E=    -403.1423483     t=   312447.1
Qu      79356 E=     -403.1423533296 steps=  332 RMS= 0.90228E-03 Markov E=    -403.1423670     t=   312448.0
Qu      79357 E=     -403.1423586050 steps=  380 RMS= 0.99827E-03 Markov E=    -403.1423533     t=   312449.0
Qu      79358 E=     -396.4660974734 steps=  597 RMS= 0.96701E-03 Markov E=    -403.1423586     t=   312450.9
Qu      79359 E=     -390.6100581573 steps=  773 RMS= 0.82252E-03 Markov E=    -403.1423586     t=   312453.5
Qu      79360 E=     -393.6497051333 steps=  502 RMS= 0.95061E-03 Markov E=    -403.1423586     t=   312454.9
WARNING - Quench   79361  did not converge
Qu      79361 E=   416722.7092509933 steps=10000 RMS= 0.15194     Markov E=    -403.1423586     t=   312496.0
Qu      79362 E=     -403.1423590971 steps=  439 RMS= 0.96975E-03 Markov E=    -403.1423586     t=   312497.2
Qu      79363 E=     -387.5580628158 steps=  766 RMS= 0.75297E-03 Markov E=    -403.1423591     t=   312499.9
Qu      79364 E=     -393.6592713027 steps=  471 RMS= 0.79392E-03 Markov E=    -403.1423591     t=   312501.3
Qu      79365 E=     -403.1423591239 steps=  316 RMS= 0.86098E-03 Markov E=    -403.1423591     t=   312502.1
Qu      79366 E=     -391.6854310836 steps=  405 RMS= 0.98574E-03 Markov E=    -403.1423591     t=   312503.2
Qu      79367 E=     -389.5938945744 steps=  966 RMS= 0.85681E-03 Markov E=    -403.1423591     t=   312506.6
Qu      79368 E=     -394.0236395533 steps=  372 RMS= 0.93546E-03 Markov E=    -403.1423591     t=   312507.6
Qu      79369 E=     -394.3985021480 steps=  453 RMS= 0.74657E-03 Markov E=    -403.1423591     t=   312508.9
Qu      79370 E=     -403.1423615912 steps=  363 RMS= 0.82501E-03 Markov E=    -403.1423591     t=   312509.9
Qu      79371 E=     -396.5361200229 steps=  718 RMS= 0.97560E-03 Markov E=    -403.1423616     t=   312512.3
Qu      79372 E=     -400.4930899470 steps=  556 RMS= 0.86503E-03 Markov E=    -403.1423616     t=   312514.0
Qu      79373 E=     -398.0258644355 steps=  378 RMS= 0.91504E-03 Markov E=    -400.4930899     t=   312515.1
Qu      79374 E=     -390.4121664851 steps=  571 RMS= 0.98517E-03 Markov E=    -400.4930899     t=   312516.8
Qu      79375 E=     -400.7554030493 steps=  597 RMS= 0.94560E-03 Markov E=    -400.4930899     t=   312518.7
Qu      79376 E=     -385.3264928245 steps=  715 RMS= 0.83080E-03 Markov E=    -400.7554030     t=   312521.2
Qu      79377 E=     -393.5854155824 steps=  776 RMS= 0.97622E-03 Markov E=    -400.7554030     t=   312523.8
Qu      79378 E=     -376.7037938302 steps=  937 RMS= 0.93587E-03 Markov E=    -400.7554030     t=   312527.2
Qu      79379 E=     -400.4930712116 steps=  448 RMS= 0.99652E-03 Markov E=    -400.7554030     t=   312528.5
Qu      79380 E=     2103.4632463555 steps=  494 RMS= 0.82581E-03 Markov E=    -400.4930712     t=   312530.0
Qu      79381 E=     -395.2100318093 steps=  730 RMS= 0.94093E-03 Markov E=    -400.4930712     t=   312532.4
Qu      79382 E=     -388.1565581077 steps= 1486 RMS= 0.95016E-03 Markov E=    -400.4930712     t=   312538.2
Qu      79383 E=     -388.5987657972 steps=  774 RMS= 0.93731E-03 Markov E=    -400.4930712     t=   312540.7
Qu      79384 E=     -403.2752915698 steps=  380 RMS= 0.93355E-03 Markov E=    -400.4930712     t=   312541.8
Qu      79385 E=     -396.1519088222 steps=  581 RMS= 0.82173E-03 Markov E=    -403.2752916     t=   312543.6
Qu      79386 E=     -403.8219294591 steps=  444 RMS= 0.82107E-03 Markov E=    -403.2752916     t=   312544.9
Qu      79387 E=     -401.0586935033 steps=  664 RMS= 0.88548E-03 Markov E=    -403.8219295     t=   312547.1
Qu      79388 E=     -389.9210095348 steps=  682 RMS= 0.95119E-03 Markov E=    -403.8219295     t=   312549.3
Qu      79389 E=     -389.0091487150 steps=  676 RMS= 0.73466E-03 Markov E=    -403.8219295     t=   312551.6
Qu      79390 E=     -401.0587042701 steps=  601 RMS= 0.87998E-03 Markov E=    -403.8219295     t=   312553.5
Qu      79391 E=     -403.8219235483 steps=  365 RMS= 0.96036E-03 Markov E=    -401.0587043     t=   312554.5
Qu      79392 E=     -403.8219069835 steps=  636 RMS= 0.90103E-03 Markov E=    -403.8219235     t=   312556.6
Qu      79393 E=     -388.1171117066 steps=  521 RMS= 0.93885E-03 Markov E=    -403.8219070     t=   312558.1
Qu      79394 E=     -401.0586429566 steps=  357 RMS= 0.88302E-03 Markov E=    -403.8219070     t=   312559.1
Qu      79395 E=     -389.4949271780 steps=  761 RMS= 0.92837E-03 Markov E=    -403.8219070     t=   312561.7
Qu      79396 E=     -403.8219052574 steps=  354 RMS= 0.99783E-03 Markov E=    -403.8219070     t=   312562.6
Qu      79397 E=     -403.8219387074 steps=  599 RMS= 0.98510E-03 Markov E=    -403.8219053     t=   312564.5
Qu      79398 E=     -396.4170125835 steps=  598 RMS= 0.98231E-03 Markov E=    -403.8219387     t=   312566.5
Qu      79399 E=     -397.1586431788 steps=  603 RMS= 0.97873E-03 Markov E=    -403.8219387     t=   312568.4
Qu      79400 E=     -403.8219363215 steps=  877 RMS= 0.95544E-03 Markov E=    -403.8219387     t=   312571.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      79401 E=     -389.9525222513 steps=  614 RMS= 0.79442E-03 Markov E=    -403.8219363     t=   312573.7
Qu      79402 E=     -379.3324969293 steps=  692 RMS= 0.64964E-03 Markov E=    -403.8219363     t=   312576.0
Qu      79403 E=     -383.3173268911 steps=  786 RMS= 0.95206E-03 Markov E=    -403.8219363     t=   312578.7
Qu      79404 E=     -393.0032700193 steps=  975 RMS= 0.88181E-03 Markov E=    -403.8219363     t=   312582.2
Qu      79405 E=     -388.1168672405 steps=  686 RMS= 0.97464E-03 Markov E=    -403.8219363     t=   312584.4
Qu      79406 E=     -401.0586858802 steps=  548 RMS= 0.97486E-03 Markov E=    -403.8219363     t=   312586.1
Qu      79407 E=     -396.7704437154 steps=  589 RMS= 0.91759E-03 Markov E=    -403.8219363     t=   312588.0
Qu      79408 E=     -403.8219241672 steps=  362 RMS= 0.90950E-03 Markov E=    -403.8219363     t=   312589.0
Qu      79409 E=     -391.4794891993 steps=  602 RMS= 0.89189E-03 Markov E=    -403.8219242     t=   312590.9
Qu      79410 E=     -382.3222262178 steps=  471 RMS= 0.97236E-03 Markov E=    -403.8219242     t=   312592.3
Qu      79411 E=     -399.8600085025 steps=  645 RMS= 0.98278E-03 Markov E=    -403.8219242     t=   312594.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79412  did not converge
Qu      79412 E=   726120.0928128263 steps= 7800 RMS= 0.19342E-01 Markov E=    -403.8219242     t=   312628.7
Qu      79413 E=     -398.5861790912 steps=  458 RMS= 0.91790E-03 Markov E=    -403.8219242     t=   312630.0
Qu      79414 E=     -391.2753833532 steps=  709 RMS= 0.84712E-03 Markov E=    -403.8219242     t=   312632.4
Qu      79415 E=     -388.8008303293 steps=  803 RMS= 0.84235E-03 Markov E=    -403.8219242     t=   312635.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79416  did not converge
Qu      79416 E=   419760.9239969864 steps= 8987 RMS= 0.24174E-02 Markov E=    -403.8219242     t=   312675.5
Qu      79417 E=   147670.1484061829 steps= 4474 RMS= 0.71966E-03 Markov E=    -403.8219242     t=   312695.1
Qu      79418 E=     -374.3483801888 steps=  832 RMS= 0.99986E-03 Markov E=    -403.8219242     t=   312698.0
Qu      79419 E=     -403.8219196984 steps=  459 RMS= 0.88166E-03 Markov E=    -403.8219242     t=   312699.3
Qu      79420 E=     -386.1647323421 steps=  634 RMS= 0.96925E-03 Markov E=    -403.8219197     t=   312701.3
Qu      79421 E=     -401.0586920086 steps=  651 RMS= 0.91130E-03 Markov E=    -403.8219197     t=   312703.5
Qu      79422 E=     -391.3437374175 steps= 1245 RMS= 0.89034E-03 Markov E=    -401.0586920     t=   312708.0
Qu      79423 E=     -384.1640942596 steps=  812 RMS= 0.87261E-03 Markov E=    -401.0586920     t=   312710.8
Qu      79424 E=     -396.7704442452 steps=  574 RMS= 0.87887E-03 Markov E=    -401.0586920     t=   312712.6
Qu      79425 E=     -384.2828549231 steps=  757 RMS= 0.96077E-03 Markov E=    -401.0586920     t=   312715.1
Qu      79426 E=     -398.3988393827 steps=  725 RMS= 0.96327E-03 Markov E=    -401.0586920     t=   312717.5
Qu      79427 E=     -386.2044344546 steps=  550 RMS= 0.99350E-03 Markov E=    -401.0586920     t=   312719.2
Qu      79428 E=     2105.1389148373 steps=  572 RMS= 0.92584E-03 Markov E=    -401.0586920     t=   312721.1
Qu      79429 E=     -383.3700006374 steps=  744 RMS= 0.97243E-03 Markov E=    -401.0586920     t=   312723.6
Qu      79430 E=     -403.8219159950 steps=  375 RMS= 0.98423E-03 Markov E=    -401.0586920     t=   312724.6
Qu      79431 E=     -395.8813443466 steps=  824 RMS= 0.81442E-03 Markov E=    -403.8219160     t=   312727.4
Qu      79432 E=     -403.8219375469 steps=  627 RMS= 0.71016E-03 Markov E=    -403.8219160     t=   312729.4
Qu      79433 E=     -396.7704423879 steps=  680 RMS= 0.96532E-03 Markov E=    -403.8219375     t=   312731.7
Qu      79434 E=     -396.7704057351 steps=  581 RMS= 0.95419E-03 Markov E=    -403.8219375     t=   312733.6
Qu      79435 E=     -394.8481635189 steps=  713 RMS= 0.90522E-03 Markov E=    -403.8219375     t=   312736.0
Qu      79436 E=     -403.8219360954 steps=  450 RMS= 0.83734E-03 Markov E=    -403.8219375     t=   312737.2
Qu      79437 E=     -396.1182966233 steps=  457 RMS= 0.98974E-03 Markov E=    -403.8219361     t=   312738.6
Qu      79438 E=     -398.6218076283 steps=  620 RMS= 0.87843E-03 Markov E=    -403.8219361     t=   312740.5
Qu      79439 E=     -403.8219026575 steps=  364 RMS= 0.91004E-03 Markov E=    -403.8219361     t=   312741.5
Qu      79440 E=     -395.8477995920 steps=  606 RMS= 0.93420E-03 Markov E=    -403.8219027     t=   312743.5
Qu      79441 E=     -396.7704471656 steps=  495 RMS= 0.91185E-03 Markov E=    -403.8219027     t=   312744.9
Qu      79442 E=     -379.8245915650 steps=  830 RMS= 0.87457E-03 Markov E=    -403.8219027     t=   312747.6
Qu      79443 E=     -394.8446008226 steps=  466 RMS= 0.95876E-03 Markov E=    -403.8219027     t=   312749.0
Qu      79444 E=     -403.8219051696 steps=  321 RMS= 0.95284E-03 Markov E=    -403.8219027     t=   312749.8
Qu      79445 E=     -396.7703775788 steps=  583 RMS= 0.93127E-03 Markov E=    -403.8219052     t=   312751.7
Qu      79446 E=     -392.0996132691 steps=  422 RMS= 0.94228E-03 Markov E=    -403.8219052     t=   312752.8
Qu      79447 E=     -400.1879329576 steps=  480 RMS= 0.86340E-03 Markov E=    -403.8219052     t=   312754.2
Qu      79448 E=     -403.8219137418 steps=  291 RMS= 0.93814E-03 Markov E=    -400.1879330     t=   312755.0
Qu      79449 E=     -403.8219223510 steps=  565 RMS= 0.98298E-03 Markov E=    -403.8219137     t=   312756.8
Qu      79450 E=     -401.3011187783 steps=  553 RMS= 0.99660E-03 Markov E=    -403.8219224     t=   312758.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench   79451  did not converge
Qu      79451 E=  1034709.4696368860 steps=10000 RMS= 0.26533     Markov E=    -403.8219224     t=   312804.6
WARNING - Quench   79452  did not converge
Qu      79452 E=  1034718.3415883100 steps=10000 RMS=  1.8918     Markov E=    -403.8219224     t=   312849.9
Qu      79453 E=     -396.7704032440 steps=  672 RMS= 0.95769E-03 Markov E=    -403.8219224     t=   312852.2
Qu      79454 E=     -397.4291685064 steps=  589 RMS= 0.88885E-03 Markov E=    -403.8219224     t=   312854.1
Qu      79455 E=     -392.9063040138 steps=  630 RMS= 0.89132E-03 Markov E=    -403.8219224     t=   312856.1
Qu      79456 E=     -396.7704478428 steps=  531 RMS= 0.96789E-03 Markov E=    -403.8219224     t=   312857.7
Qu      79457 E=     -401.0586780130 steps=  643 RMS= 0.85572E-03 Markov E=    -403.8219224     t=   312859.8
Qu      79458 E=     -403.8219403180 steps=  513 RMS= 0.72658E-03 Markov E=    -403.8219224     t=   312861.4
Qu      79459 E=     -403.8219322112 steps=  547 RMS= 0.94969E-03 Markov E=    -403.8219403     t=   312863.1
Qu      79460 E=     2982.0001766808 steps=  713 RMS= 0.96787E-03 Markov E=    -403.8219322     t=   312865.5
Qu      79461 E=     -393.5861953597 steps=  773 RMS= 0.80851E-03 Markov E=    -403.8219322     t=   312868.1
Qu      79462 E=     -393.8730871316 steps=  698 RMS= 0.90589E-03 Markov E=    -403.8219322     t=   312870.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79463  did not converge
Qu      79463 E=     -123.1645724504 steps=  219 RMS=  9840.8     Markov E=    -403.8219322     t=   312871.8
THR  10 in SEG  1 has failed the amide bond check with angle52.518 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      79464 E=     -391.6731137220 steps=  481 RMS= 0.99851E-03 Markov E=    -403.8219322     t=   312873.2
Qu      79465 E=     -401.0587017129 steps=  394 RMS= 0.94004E-03 Markov E=    -403.8219322     t=   312874.2
Qu      79466 E=     -403.8219373900 steps=  569 RMS= 0.81149E-03 Markov E=    -403.8219322     t=   312876.0
Qu      79467 E=     -394.1201175675 steps=  731 RMS= 0.86864E-03 Markov E=    -403.8219374     t=   312878.5
Qu      79468 E=     -390.3129008913 steps=  585 RMS= 0.92868E-03 Markov E=    -403.8219374     t=   312880.4
Qu      79469 E=     -392.8432071315 steps=  630 RMS= 0.89108E-03 Markov E=    -403.8219374     t=   312882.4
Qu      79470 E=     -403.8219226412 steps=  465 RMS= 0.99844E-03 Markov E=    -403.8219374     t=   312883.8
Qu      79471 E=     -396.7704294613 steps=  577 RMS= 0.94084E-03 Markov E=    -403.8219226     t=   312885.6
Qu      79472 E=     -387.4057162266 steps=  703 RMS= 0.97554E-03 Markov E=    -403.8219226     t=   312888.0
Qu      79473 E=     -391.2775374981 steps=  541 RMS= 0.80002E-03 Markov E=    -403.8219226     t=   312889.7
Qu      79474 E=     -403.8222848055 steps=  658 RMS= 0.85015E-03 Markov E=    -403.8219226     t=   312891.9
Qu      79475 E=     -403.8219252872 steps=  341 RMS= 0.96684E-03 Markov E=    -403.8222848     t=   312892.7
Qu      79476 E=     -403.8219270697 steps=  389 RMS= 0.97233E-03 Markov E=    -403.8219253     t=   312893.8
Qu      79477 E=     -381.1751540305 steps=  645 RMS= 0.97588E-03 Markov E=    -403.8219271     t=   312895.9
Qu      79478 E=     -396.8388061368 steps=  734 RMS= 0.79661E-03 Markov E=    -403.8219271     t=   312898.4
Qu      79479 E=     -390.4347696930 steps=  744 RMS= 0.52516E-03 Markov E=    -403.8219271     t=   312901.0
Qu      79480 E=     -396.7704253026 steps=  532 RMS= 0.96345E-03 Markov E=    -403.8219271     t=   312902.6
Qu      79481 E=     -388.8639900892 steps=  813 RMS= 0.79730E-03 Markov E=    -403.8219271     t=   312905.5
Qu      79482 E=     -396.7982231193 steps=  769 RMS= 0.74142E-03 Markov E=    -403.8219271     t=   312908.2
Qu      79483 E=     -403.8219285430 steps=  457 RMS= 0.84898E-03 Markov E=    -403.8219271     t=   312909.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79484  did not converge
Qu      79484 E=  1011013.7439485030 steps= 7512 RMS= 0.11449E-01 Markov E=    -403.8219285     t=   312943.5
Qu      79485 E=     -403.8219211327 steps=  472 RMS= 0.91143E-03 Markov E=    -403.8219285     t=   312944.9
Qu      79486 E=     -391.0667924666 steps=  383 RMS= 0.86100E-03 Markov E=    -403.8219211     t=   312945.9
Qu      79487 E=     -403.8219364103 steps=  495 RMS= 0.92991E-03 Markov E=    -403.8219211     t=   312947.4
Qu      79488 E=     -401.0586966783 steps=  608 RMS= 0.92302E-03 Markov E=    -403.8219364     t=   312949.4
Qu      79489 E=     -403.8219259957 steps=  459 RMS= 0.94856E-03 Markov E=    -403.8219364     t=   312950.7
Qu      79490 E=     -403.8219357039 steps=  491 RMS= 0.95035E-03 Markov E=    -403.8219260     t=   312952.2
Qu      79491 E=     -395.9374790483 steps=  829 RMS= 0.92036E-03 Markov E=    -403.8219357     t=   312955.2
Qu      79492 E=     -395.8477821436 steps=  563 RMS= 0.93409E-03 Markov E=    -403.8219357     t=   312957.0
Qu      79493 E=     -384.8522559824 steps=  925 RMS= 0.54186E-03 Markov E=    -403.8219357     t=   312960.3
Qu      79494 E=     -398.9973265889 steps=  598 RMS= 0.73182E-03 Markov E=    -403.8219357     t=   312962.1
Qu      79495 E=     -403.8219226389 steps=  301 RMS= 0.92525E-03 Markov E=    -403.8219357     t=   312962.9
Qu      79496 E=     -400.1879481359 steps=  452 RMS= 0.87404E-03 Markov E=    -403.8219226     t=   312964.2
Qu      79497 E=     -401.8865571838 steps=  393 RMS= 0.99120E-03 Markov E=    -403.8219226     t=   312965.2
Qu      79498 E=     -385.7627407465 steps=  844 RMS= 0.99175E-03 Markov E=    -403.8219226     t=   312968.1
Qu      79499 E=     -389.2208021131 steps=  990 RMS= 0.88160E-03 Markov E=    -403.8219226     t=   312971.8
Qu      79500 E=     -403.8219189163 steps=  493 RMS= 0.99632E-03 Markov E=    -403.8219226     t=   312973.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      79501 E=     -385.9770386422 steps=  791 RMS= 0.91290E-03 Markov E=    -403.8219189     t=   312976.0
Qu      79502 E=     -401.6155273828 steps=  382 RMS= 0.96612E-03 Markov E=    -403.8219189     t=   312977.1
Qu      79503 E=     -396.7704544693 steps=  608 RMS= 0.85611E-03 Markov E=    -403.8219189     t=   312979.0
Qu      79504 E=     -396.7706806779 steps=  473 RMS= 0.97381E-03 Markov E=    -403.8219189     t=   312980.4
Qu      79505 E=     -388.5285100647 steps=  523 RMS= 0.94416E-03 Markov E=    -403.8219189     t=   312981.9
Qu      79506 E=     -403.8219028681 steps=  327 RMS= 0.83135E-03 Markov E=    -403.8219189     t=   312982.7
Qu      79507 E=     -403.8219405795 steps=  492 RMS= 0.87704E-03 Markov E=    -403.8219029     t=   312984.2
Qu      79508 E=     -392.1004511311 steps=  683 RMS= 0.94200E-03 Markov E=    -403.8219406     t=   312986.4
Qu      79509 E=     -400.1879258234 steps=  432 RMS= 0.98843E-03 Markov E=    -403.8219406     t=   312987.6
Qu      79510 E=     -396.7704570380 steps=  742 RMS= 0.91863E-03 Markov E=    -403.8219406     t=   312990.2
Qu      79511 E=     -398.8374043361 steps=  717 RMS= 0.91203E-03 Markov E=    -403.8219406     t=   312992.7
Qu      79512 E=     -396.7704381962 steps=  502 RMS= 0.92109E-03 Markov E=    -403.8219406     t=   312994.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79513  did not converge
Qu      79513 E=  1034700.5451287770 steps= 6827 RMS= 0.17530E-01 Markov E=    -403.8219406     t=   313025.2
Qu      79514 E=     -389.2209183821 steps=  538 RMS= 0.93413E-03 Markov E=    -403.8219406     t=   313026.8
Qu      79515 E=     -403.7084656360 steps=  719 RMS= 0.99786E-03 Markov E=    -403.8219406     t=   313029.3
Qu      79516 E=     -384.7447377974 steps=  634 RMS= 0.97189E-03 Markov E=    -403.8219406     t=   313031.4
Qu      79517 E=     -398.8373765585 steps=  737 RMS= 0.87078E-03 Markov E=    -403.8219406     t=   313034.1
Qu      79518 E=     -399.1391390461 steps=  337 RMS= 0.79616E-03 Markov E=    -403.8219406     t=   313034.9
Qu      79519 E=     -396.7303407518 steps=  956 RMS= 0.85689E-03 Markov E=    -403.8219406     t=   313038.4
Qu      79520 E=     -395.4492537865 steps=  643 RMS= 0.83149E-03 Markov E=    -403.8219406     t=   313040.5
Qu      79521 E=     -403.8225041431 steps=  442 RMS= 0.89563E-03 Markov E=    -403.8219406     t=   313041.7
Qu      79522 E=     -395.2530962734 steps=  705 RMS= 0.68850E-03 Markov E=    -403.8225041     t=   313044.2
Qu      79523 E=     -391.1088291901 steps=  461 RMS= 0.88530E-03 Markov E=    -403.8225041     t=   313045.5
Qu      79524 E=     -403.8219357558 steps=  610 RMS= 0.95090E-03 Markov E=    -403.8225041     t=   313047.5
WARNING - Quench   79525  did not converge
Qu      79525 E=   969421.3889581126 steps=10000 RMS= 0.23110     Markov E=    -403.8219358     t=   313091.7
Qu      79526 E=     -381.5867968851 steps=  640 RMS= 0.90710E-03 Markov E=    -403.8219358     t=   313093.8
Qu      79527 E=     -396.7704134875 steps=  653 RMS= 0.94018E-03 Markov E=    -403.8219358     t=   313096.0
Qu      79528 E=     -396.7704382347 steps=  416 RMS= 0.95392E-03 Markov E=    -403.8219358     t=   313097.1
Qu      79529 E=     -401.0587063301 steps=  502 RMS= 0.95884E-03 Markov E=    -403.8219358     t=   313098.6
Qu      79530 E=     -403.8218938418 steps=  365 RMS= 0.99693E-03 Markov E=    -403.8219358     t=   313099.6
Qu      79531 E=     -393.6003064567 steps=  575 RMS= 0.99480E-03 Markov E=    -403.8218938     t=   313101.4
Qu      79532 E=     -403.8219333876 steps=  491 RMS= 0.89377E-03 Markov E=    -403.8218938     t=   313102.9
Qu      79533 E=     -396.8388507165 steps=  518 RMS= 0.90005E-03 Markov E=    -403.8219334     t=   313104.5
Qu      79534 E=     -403.8218672903 steps=  297 RMS= 0.99318E-03 Markov E=    -403.8219334     t=   313105.2
Qu      79535 E=     -390.8298618211 steps=  830 RMS= 0.86791E-03 Markov E=    -403.8218673     t=   313108.2
Qu      79536 E=     -401.0587132248 steps=  750 RMS= 0.61938E-03 Markov E=    -403.8218673     t=   313110.8
Qu      79537 E=     -398.8407227924 steps=  617 RMS= 0.91516E-03 Markov E=    -403.8218673     t=   313112.8
Qu      79538 E=     -390.3113361475 steps=  422 RMS= 0.94205E-03 Markov E=    -403.8218673     t=   313114.0
Qu      79539 E=     3286.9384870640 steps=  842 RMS= 0.96642E-03 Markov E=    -403.8218673     t=   313117.0
Qu      79540 E=     -403.8219361585 steps=  332 RMS= 0.72535E-03 Markov E=    -403.8218673     t=   313117.8
Qu      79541 E=     -403.8219258517 steps=  375 RMS= 0.68902E-03 Markov E=    -403.8219362     t=   313118.8
Qu      79542 E=     -396.7744546631 steps=  639 RMS= 0.86579E-03 Markov E=    -403.8219259     t=   313120.9
Qu      79543 E=     -401.0587074536 steps=  676 RMS= 0.67528E-03 Markov E=    -403.8219259     t=   313123.2
Qu      79544 E=     -393.4883985270 steps=  638 RMS= 0.82860E-03 Markov E=    -403.8219259     t=   313125.3
Qu      79545 E=     -401.0587016208 steps=  494 RMS= 0.97836E-03 Markov E=    -403.8219259     t=   313126.8
Qu      79546 E=     -396.0096436825 steps=  429 RMS= 0.98265E-03 Markov E=    -403.8219259     t=   313128.0
Qu      79547 E=     -391.1398607128 steps=  723 RMS= 0.98459E-03 Markov E=    -403.8219259     t=   313130.5
Qu      79548 E=     -403.8219249222 steps=  382 RMS= 0.92366E-03 Markov E=    -403.8219259     t=   313131.5
Qu      79549 E=     -384.4649562532 steps=  759 RMS= 0.96125E-03 Markov E=    -403.8219249     t=   313134.1
Qu      79550 E=     -396.7704347420 steps=  565 RMS= 0.95337E-03 Markov E=    -403.8219249     t=   313135.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      79551 E=     -403.8219113739 steps=  428 RMS= 0.95435E-03 Markov E=    -403.8219249     t=   313137.1
Qu      79552 E=     -401.0418425627 steps=  607 RMS= 0.88528E-03 Markov E=    -403.8219114     t=   313139.0
Qu      79553 E=     -401.0586782698 steps=  565 RMS= 0.92750E-03 Markov E=    -403.8219114     t=   313140.8
Qu      79554 E=     -394.0997378702 steps=  444 RMS= 0.85406E-03 Markov E=    -403.8219114     t=   313142.1
WARNING - Quench   79555  did not converge
Qu      79555 E=   915363.9141117734 steps=10000 RMS= 0.54971E-01 Markov E=    -403.8219114     t=   313186.5
Qu      79556 E=     -396.7704530643 steps=  561 RMS= 0.75113E-03 Markov E=    -403.8219114     t=   313188.3
Qu      79557 E=     -403.8219069273 steps=  326 RMS= 0.79045E-03 Markov E=    -403.8219114     t=   313189.1
Qu      79558 E=     -390.4542433627 steps=  681 RMS= 0.42233E-03 Markov E=    -403.8219069     t=   313191.4
Qu      79559 E=     -403.8219209771 steps=  504 RMS= 0.98980E-03 Markov E=    -403.8219069     t=   313192.9
Qu      79560 E=     -388.3889918018 steps=  698 RMS= 0.97152E-03 Markov E=    -403.8219210     t=   313195.3
Qu      79561 E=     -393.9482704436 steps=  770 RMS= 0.79306E-03 Markov E=    -403.8219210     t=   313198.0
Qu      79562 E=     -387.6797420193 steps=  665 RMS= 0.97391E-03 Markov E=    -403.8219210     t=   313200.2
Qu      79563 E=     -403.8219385271 steps=  491 RMS= 0.97217E-03 Markov E=    -403.8219210     t=   313201.7
Qu      79564 E=     -391.1699971487 steps=  806 RMS= 0.73141E-03 Markov E=    -403.8219385     t=   313204.5
Qu      79565 E=     -403.8219196083 steps=  535 RMS= 0.98335E-03 Markov E=    -403.8219385     t=   313206.2
Qu      79566 E=     -401.0587172447 steps=  681 RMS= 0.74551E-03 Markov E=    -403.8219196     t=   313208.5
Qu      79567 E=     -396.7704565163 steps=  489 RMS= 0.95955E-03 Markov E=    -403.8219196     t=   313210.0
Qu      79568 E=     -403.8219312953 steps=  495 RMS= 0.95390E-03 Markov E=    -403.8219196     t=   313211.4
Qu      79569 E=     -396.7704393570 steps=  554 RMS= 0.79094E-03 Markov E=    -403.8219313     t=   313213.2
Qu      79570 E=     -403.8219237576 steps=  718 RMS= 0.87243E-03 Markov E=    -403.8219313     t=   313215.6
Qu      79571 E=     -403.8219241771 steps=  390 RMS= 0.93181E-03 Markov E=    -403.8219238     t=   313216.7
Qu      79572 E=     -403.8219343355 steps=  481 RMS= 0.94409E-03 Markov E=    -403.8219242     t=   313218.1
Qu      79573 E=     -403.8219240334 steps=  484 RMS= 0.95035E-03 Markov E=    -403.8219343     t=   313219.5
Qu      79574 E=     -403.8219344169 steps=  603 RMS= 0.79315E-03 Markov E=    -403.8219240     t=   313221.5
Qu      79575 E=     -401.6159914508 steps=  455 RMS= 0.75492E-03 Markov E=    -403.8219344     t=   313222.8
Qu      79576 E=     -388.1978942830 steps=  431 RMS= 0.91651E-03 Markov E=    -401.6159915     t=   313224.0
Qu      79577 E=     -401.6155423738 steps=  355 RMS= 0.97065E-03 Markov E=    -401.6159915     t=   313224.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79578  did not converge
Qu      79578 E=   159514.5406847558 steps= 6164 RMS= 0.10160E-02 Markov E=    -401.6155424     t=   313252.9
Qu      79579 E=     -392.2276648787 steps=  645 RMS= 0.88053E-03 Markov E=    -401.6155424     t=   313255.1
Qu      79580 E=     -394.8889214217 steps=  471 RMS= 0.96245E-03 Markov E=    -401.6155424     t=   313256.4
Qu      79581 E=     -395.0240564458 steps=  452 RMS= 0.92167E-03 Markov E=    -401.6155424     t=   313257.7
Qu      79582 E=     -398.9637117275 steps=  503 RMS= 0.75144E-03 Markov E=    -401.6155424     t=   313259.2
Qu      79583 E=     -401.6155438490 steps=  411 RMS= 0.78945E-03 Markov E=    -401.6155424     t=   313260.3
Qu      79584 E=     -402.4828469578 steps=  474 RMS= 0.81564E-03 Markov E=    -401.6155438     t=   313261.7
Qu      79585 E=     -374.5824968494 steps=  839 RMS= 0.89394E-03 Markov E=    -402.4828470     t=   313264.6
Qu      79586 E=     -376.7065633449 steps=  509 RMS= 0.87880E-03 Markov E=    -402.4828470     t=   313266.2
Qu      79587 E=     -392.7126181788 steps=  691 RMS= 0.84580E-03 Markov E=    -402.4828470     t=   313268.6
Qu      79588 E=     -402.4830343370 steps=  436 RMS= 0.85428E-03 Markov E=    -402.4828470     t=   313269.8
Qu      79589 E=     -402.4828513756 steps=  672 RMS= 0.97908E-03 Markov E=    -402.4830343     t=   313272.0
Qu      79590 E=     -401.5989662268 steps=  745 RMS= 0.89364E-03 Markov E=    -402.4828514     t=   313274.6
Qu      79591 E=     -402.4828562443 steps=  535 RMS= 0.84556E-03 Markov E=    -402.4828514     t=   313276.2
Qu      79592 E=     -398.5974417846 steps=  794 RMS= 0.56828E-03 Markov E=    -402.4828562     t=   313279.0
Qu      79593 E=     -402.4828681144 steps=  470 RMS= 0.98693E-03 Markov E=    -402.4828562     t=   313280.4
Qu      79594 E=     -402.4828407775 steps=  549 RMS= 0.88423E-03 Markov E=    -402.4828681     t=   313282.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79595  did not converge
Qu      79595 E=   557428.4889554713 steps= 5696 RMS= 0.17806E-02 Markov E=    -402.4828408     t=   313308.4
Qu      79596 E=     -402.4832582624 steps=  529 RMS= 0.97675E-03 Markov E=    -402.4828408     t=   313310.0
Qu      79597 E=     -401.0587013920 steps=  442 RMS= 0.84998E-03 Markov E=    -402.4832583     t=   313311.3
Qu      79598 E=     -398.5974325829 steps=  720 RMS= 0.92155E-03 Markov E=    -402.4832583     t=   313313.7
Qu      79599 E=     -399.6706059290 steps=  340 RMS= 0.90217E-03 Markov E=    -398.5974326     t=   313314.6
Qu      79600 E=     -402.4828456809 steps=  379 RMS= 0.77212E-03 Markov E=    -399.6706059     t=   313315.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      79601 E=     -401.6155346502 steps=  478 RMS= 0.94301E-03 Markov E=    -402.4828457     t=   313317.1
Qu      79602 E=     -398.9637231714 steps=  445 RMS= 0.78098E-03 Markov E=    -402.4828457     t=   313318.4
Qu      79603 E=     -386.3918576857 steps=  868 RMS= 0.67391E-03 Markov E=    -402.4828457     t=   313321.4
Qu      79604 E=     -401.6155406662 steps=  437 RMS= 0.82745E-03 Markov E=    -402.4828457     t=   313322.6
Qu      79605 E=     -389.7885108978 steps=  495 RMS= 0.96049E-03 Markov E=    -402.4828457     t=   313324.1
Qu      79606 E=     -393.8863324071 steps=  640 RMS= 0.92045E-03 Markov E=    -402.4828457     t=   313326.2
Qu      79607 E=     -382.2946736022 steps=  757 RMS= 0.79569E-03 Markov E=    -402.4828457     t=   313328.8
Qu      79608 E=     -387.6869355215 steps=  529 RMS= 0.92984E-03 Markov E=    -402.4828457     t=   313330.4
Qu      79609 E=     -402.4828605695 steps=  415 RMS= 0.93892E-03 Markov E=    -402.4828457     t=   313331.5
Qu      79610 E=     -383.5839478682 steps=  823 RMS= 0.63579E-03 Markov E=    -402.4828606     t=   313334.4
Qu      79611 E=     -402.4828506303 steps=  460 RMS= 0.89582E-03 Markov E=    -402.4828606     t=   313335.8
Qu      79612 E=     -392.3708119383 steps=  536 RMS= 0.96378E-03 Markov E=    -402.4828506     t=   313337.4
Qu      79613 E=     -395.7740147566 steps=  516 RMS= 0.88907E-03 Markov E=    -402.4828506     t=   313339.0
Qu      79614 E=     -395.0033078755 steps=  613 RMS= 0.76981E-03 Markov E=    -402.4828506     t=   313341.0
Qu      79615 E=     -387.0488989778 steps=  498 RMS= 0.98699E-03 Markov E=    -402.4828506     t=   313342.5
Qu      79616 E=     -393.0922399135 steps=  441 RMS= 0.98913E-03 Markov E=    -402.4828506     t=   313343.7
Qu      79617 E=     -398.5996461460 steps=  704 RMS= 0.92904E-03 Markov E=    -402.4828506     t=   313346.1
Qu      79618 E=     -402.4828610186 steps=  389 RMS= 0.93039E-03 Markov E=    -402.4828506     t=   313347.2
Qu      79619 E=     -402.4828416850 steps=  310 RMS= 0.87543E-03 Markov E=    -402.4828610     t=   313347.9
Qu      79620 E=     -397.9255941556 steps=  440 RMS= 0.91053E-03 Markov E=    -402.4828417     t=   313349.2
Qu      79621 E=     -395.4790781877 steps=  852 RMS= 0.97506E-03 Markov E=    -402.4828417     t=   313352.3
Qu      79622 E=     -389.9138880987 steps=  940 RMS= 0.84492E-03 Markov E=    -402.4828417     t=   313355.6
Qu      79623 E=     -383.5893769780 steps=  475 RMS= 0.59027E-03 Markov E=    -402.4828417     t=   313357.0
Qu      79624 E=     -401.6155527862 steps=  562 RMS= 0.98212E-03 Markov E=    -402.4828417     t=   313358.8
Qu      79625 E=     -399.9356001029 steps=  742 RMS= 0.52766E-03 Markov E=    -402.4828417     t=   313361.4
Qu      79626 E=     -370.9671861013 steps=  531 RMS= 0.76987E-03 Markov E=    -399.9356001     t=   313363.0
Qu      79627 E=     -398.5974290102 steps=  680 RMS= 0.77375E-03 Markov E=    -399.9356001     t=   313365.3
Qu      79628 E=     -393.0922480522 steps=  612 RMS= 0.94801E-03 Markov E=    -399.9356001     t=   313367.3
Qu      79629 E=     -390.0476949653 steps=  811 RMS= 0.94763E-03 Markov E=    -399.9356001     t=   313370.1
Qu      79630 E=     -402.4828591112 steps=  685 RMS= 0.86009E-03 Markov E=    -399.9356001     t=   313372.4
Qu      79631 E=     -399.9357278715 steps=  749 RMS= 0.90235E-03 Markov E=    -402.4828591     t=   313375.0
Qu      79632 E=     -401.6155375701 steps=  569 RMS= 0.94114E-03 Markov E=    -402.4828591     t=   313376.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79633  did not converge
Qu      79633 E=   147284.2622508495 steps= 3698 RMS= 0.41815E-02 Markov E=    -401.6155376     t=   313393.1
Qu      79634 E=     -401.5661517788 steps=  704 RMS= 0.98293E-03 Markov E=    -401.6155376     t=   313395.4
Qu      79635 E=     -401.6155434873 steps=  413 RMS= 0.77730E-03 Markov E=    -401.5661518     t=   313396.5
Qu      79636 E=     -402.4828512693 steps=  392 RMS= 0.92322E-03 Markov E=    -401.6155435     t=   313397.5
WARNING - Quench   79637  did not converge
Qu      79637 E=   577581.4057973349 steps=10000 RMS= 0.58839E-01 Markov E=    -402.4828513     t=   313442.5
Qu      79638 E=     -391.4170667410 steps= 1158 RMS= 0.78013E-03 Markov E=    -402.4828513     t=   313446.6
Qu      79639 E=     -393.8004755697 steps=  459 RMS= 0.98180E-03 Markov E=    -402.4828513     t=   313447.9
Qu      79640 E=     -402.4826689625 steps=  659 RMS= 0.92632E-03 Markov E=    -402.4828513     t=   313450.1
Qu      79641 E=     -402.4839209291 steps=  752 RMS= 0.76681E-03 Markov E=    -402.4826690     t=   313452.7
Qu      79642 E=     -402.4829779495 steps=  600 RMS= 0.87473E-03 Markov E=    -402.4839209     t=   313454.6
Qu      79643 E=     -402.4828144409 steps=  616 RMS= 0.75174E-03 Markov E=    -402.4829779     t=   313456.6
Qu      79644 E=     -402.4828672643 steps=  642 RMS= 0.77453E-03 Markov E=    -402.4828144     t=   313458.7
WARNING - Quench   79645  did not converge
Qu      79645 E=   970212.5471607486 steps=10000 RMS=  2.5101     Markov E=    -402.4828673     t=   313503.7
Qu      79646 E=     -402.4828479741 steps=  683 RMS= 0.95193E-03 Markov E=    -402.4828673     t=   313506.0
Qu      79647 E=     -402.4828617723 steps=  502 RMS= 0.89768E-03 Markov E=    -402.4828480     t=   313507.6
Qu      79648 E=     -401.6155291148 steps=  345 RMS= 0.99328E-03 Markov E=    -402.4828618     t=   313508.4
Qu      79649 E=     -393.0922153792 steps=  436 RMS= 0.95537E-03 Markov E=    -402.4828618     t=   313509.6
Qu      79650 E=     -397.0140659608 steps=  613 RMS= 0.95945E-03 Markov E=    -402.4828618     t=   313511.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      79651 E=     -376.5641593392 steps= 1239 RMS= 0.84268E-03 Markov E=    -402.4828618     t=   313516.5
Qu      79652 E=     -385.5951277942 steps=  629 RMS= 0.93413E-03 Markov E=    -402.4828618     t=   313518.5
Qu      79653 E=     -402.4828551454 steps=  515 RMS= 0.72135E-03 Markov E=    -402.4828618     t=   313520.1
Qu      79654 E=     -389.0389785735 steps=  713 RMS= 0.92726E-03 Markov E=    -402.4828551     t=   313522.5
Qu      79655 E=     -401.6155266832 steps=  677 RMS= 0.81303E-03 Markov E=    -402.4828551     t=   313524.7
Qu      79656 E=     -402.4828696504 steps=  585 RMS= 0.87550E-03 Markov E=    -402.4828551     t=   313526.6
Qu      79657 E=     -401.6155399829 steps=  462 RMS= 0.95501E-03 Markov E=    -402.4828697     t=   313528.0
Qu      79658 E=     -397.4814499219 steps=  785 RMS= 0.96117E-03 Markov E=    -401.6155400     t=   313530.7
WARNING - Quench   79659  did not converge
Qu      79659 E=   969227.0821100426 steps=10000 RMS=  1.2049     Markov E=    -401.6155400     t=   313572.1
Qu      79660 E=     -398.9858192243 steps=  695 RMS= 0.82077E-03 Markov E=    -401.6155400     t=   313574.5
Qu      79661 E=     -391.0930240786 steps=  523 RMS= 0.93528E-03 Markov E=    -401.6155400     t=   313576.0
Qu      79662 E=     -395.5339477721 steps=  639 RMS= 0.94250E-03 Markov E=    -401.6155400     t=   313578.1
Qu      79663 E=     -391.4123621676 steps=  517 RMS= 0.95558E-03 Markov E=    -401.6155400     t=   313579.7
Qu      79664 E=     -400.1879378871 steps=  620 RMS= 0.97301E-03 Markov E=    -401.6155400     t=   313581.7
Qu      79665 E=     -401.6155425356 steps=  455 RMS= 0.70522E-03 Markov E=    -401.6155400     t=   313583.1
Qu      79666 E=     -390.7464344494 steps=  773 RMS= 0.66191E-03 Markov E=    -401.6155425     t=   313585.7
Qu      79667 E=     -385.2538704880 steps=  599 RMS= 0.81295E-03 Markov E=    -401.6155425     t=   313587.7
Qu      79668 E=     -386.1649362125 steps=  607 RMS= 0.78652E-03 Markov E=    -401.6155425     t=   313589.6
Qu      79669 E=     2980.7040991390 steps=  775 RMS= 0.82758E-03 Markov E=    -401.6155425     t=   313592.4
Qu      79670 E=     -402.4828611153 steps=  401 RMS= 0.92938E-03 Markov E=    -401.6155425     t=   313593.5
Qu      79671 E=     -385.9513125889 steps=  811 RMS= 0.88694E-03 Markov E=    -402.4828611     t=   313596.4
Qu      79672 E=     -398.3769835901 steps=  687 RMS= 0.84554E-03 Markov E=    -402.4828611     t=   313598.8
Qu      79673 E=     2942.3575882310 steps=  880 RMS= 0.87114E-03 Markov E=    -402.4828611     t=   313602.0
Qu      79674 E=     -402.4828250427 steps=  648 RMS= 0.72938E-03 Markov E=    -402.4828611     t=   313604.1
Qu      79675 E=     -402.4828792117 steps= 1088 RMS= 0.87563E-03 Markov E=    -402.4828250     t=   313608.3
WARNING - Quench   79676  did not converge
Qu      79676 E=   969199.7528619007 steps=10000 RMS= 0.22328     Markov E=    -402.4828792     t=   313653.4
Qu      79677 E=     -402.4864107198 steps=  732 RMS= 0.94934E-03 Markov E=    -402.4828792     t=   313655.9
Qu      79678 E=     -402.4828788473 steps= 1101 RMS= 0.90894E-03 Markov E=    -402.4864107     t=   313660.2
Qu      79679 E=     -402.4828750642 steps=  903 RMS= 0.60487E-03 Markov E=    -402.4828788     t=   313663.5
Qu      79680 E=     2807.0163731293 steps=  678 RMS= 0.97699E-03 Markov E=    -402.4828751     t=   313665.8
Qu      79681 E=     -402.4828502741 steps=  408 RMS= 0.84382E-03 Markov E=    -402.4828751     t=   313667.0
Qu      79682 E=     -400.2957059590 steps=  578 RMS= 0.92539E-03 Markov E=    -402.4828503     t=   313668.8
Qu      79683 E=     -386.4074960538 steps=  768 RMS= 0.89843E-03 Markov E=    -400.2957060     t=   313671.4
Qu      79684 E=     -402.4828520098 steps=  426 RMS= 0.85997E-03 Markov E=    -400.2957060     t=   313672.5
Qu      79685 E=     -402.4828705228 steps=  454 RMS= 0.77844E-03 Markov E=    -402.4828520     t=   313673.9
Qu      79686 E=     -393.7270951378 steps=  624 RMS= 0.87529E-03 Markov E=    -402.4828705     t=   313675.9
Qu      79687 E=     -401.6155419168 steps=  419 RMS= 0.69770E-03 Markov E=    -402.4828705     t=   313677.0
Qu      79688 E=     -376.6085859777 steps=  798 RMS= 0.93524E-03 Markov E=    -402.4828705     t=   313679.6
Qu      79689 E=     -402.4828465757 steps=  388 RMS= 0.95110E-03 Markov E=    -402.4828705     t=   313680.7
Qu      79690 E=     -378.5530170354 steps=  828 RMS= 0.91909E-03 Markov E=    -402.4828466     t=   313683.6
Qu      79691 E=     -386.7848783330 steps=  434 RMS= 0.74977E-03 Markov E=    -402.4828466     t=   313684.8
Qu      79692 E=     -398.1096556278 steps=  624 RMS= 0.89132E-03 Markov E=    -402.4828466     t=   313686.9
Qu      79693 E=     -402.4489438375 steps=  327 RMS= 0.92115E-03 Markov E=    -402.4828466     t=   313687.7
Qu      79694 E=     -371.1898266192 steps=  622 RMS= 0.85022E-03 Markov E=    -402.4489438     t=   313689.6
Qu      79695 E=     -389.2170956765 steps=  703 RMS= 0.83255E-03 Markov E=    -402.4489438     t=   313691.9
Qu      79696 E=     -384.0488373781 steps=  672 RMS= 0.68426E-03 Markov E=    -402.4489438     t=   313694.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79697  did not converge
Qu      79697 E=  2341950.0441092820 steps= 5935 RMS= 0.44772E-01 Markov E=    -402.4489438     t=   313722.1
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      79698 E=     -395.5056520108 steps=  617 RMS= 0.86518E-03 Markov E=    -402.4489438     t=   313724.1
Qu      79699 E=     -402.4489673670 steps=  924 RMS= 0.79115E-03 Markov E=    -402.4489438     t=   313727.4
Qu      79700 E=     -388.1479329653 steps=  613 RMS= 0.93143E-03 Markov E=    -402.4489674     t=   313729.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      79701 E=     -396.1143331124 steps=  766 RMS= 0.74254E-03 Markov E=    -402.4489674     t=   313732.1
Qu      79702 E=     -394.1606750073 steps=  662 RMS= 0.80626E-03 Markov E=    -402.4489674     t=   313734.3
Qu      79703 E=     -402.4545644260 steps=  746 RMS= 0.97530E-03 Markov E=    -402.4489674     t=   313736.8
Qu      79704 E=     -378.3921521898 steps=  807 RMS= 0.74675E-03 Markov E=    -402.4545644     t=   313739.5
Qu      79705 E=     -397.3462177755 steps=  676 RMS= 0.79504E-03 Markov E=    -402.4545644     t=   313741.7
Qu      79706 E=     -395.7054507752 steps=  745 RMS= 0.74379E-03 Markov E=    -402.4545644     t=   313744.3
Qu      79707 E=     -402.4513545086 steps=  593 RMS= 0.96867E-03 Markov E=    -402.4545644     t=   313746.2
Qu      79708 E=     -393.3598016991 steps=  440 RMS= 0.93214E-03 Markov E=    -402.4513545     t=   313747.5
Qu      79709 E=     -397.8617380443 steps=  721 RMS= 0.89761E-03 Markov E=    -402.4513545     t=   313750.0
Qu      79710 E=     -395.2343005933 steps=  579 RMS= 0.93395E-03 Markov E=    -402.4513545     t=   313751.8
Qu      79711 E=     -402.4489538928 steps=  581 RMS= 0.98921E-03 Markov E=    -402.4513545     t=   313753.7
Qu      79712 E=     -400.8800393731 steps=  465 RMS= 0.96244E-03 Markov E=    -402.4489539     t=   313755.1
Qu      79713 E=     -402.4489599198 steps=  538 RMS= 0.86292E-03 Markov E=    -402.4489539     t=   313756.8
Qu      79714 E=     -390.8043058992 steps=  470 RMS= 0.81841E-03 Markov E=    -402.4489599     t=   313758.1
Qu      79715 E=     -402.4487912117 steps=  701 RMS= 0.85109E-03 Markov E=    -402.4489599     t=   313760.5
Qu      79716 E=     -393.0662091167 steps=  623 RMS= 0.79107E-03 Markov E=    -402.4487912     t=   313762.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79717  did not converge
Qu      79717 E=     -385.3845740390 steps=  990 RMS= 0.53609E-01 Markov E=    -402.4487912     t=   313766.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79718  did not converge
Qu      79718 E=     -394.2728195819 steps=  993 RMS= 0.18583     Markov E=    -402.4487912     t=   313770.1
WARNING - Quench   79719  did not converge
Qu      79719 E=  1048100.6825893230 steps=10000 RMS= 0.14962     Markov E=    -402.4487912     t=   313815.3
Qu      79720 E=     -393.6490892847 steps=  774 RMS= 0.85285E-03 Markov E=    -402.4487912     t=   313818.0
Qu      79721 E=     -402.4489637263 steps=  701 RMS= 0.30245E-03 Markov E=    -402.4487912     t=   313820.5
Qu      79722 E=     -402.4489551454 steps=  689 RMS= 0.59614E-03 Markov E=    -402.4489637     t=   313822.8
Qu      79723 E=     -388.9833412017 steps=  643 RMS= 0.63704E-03 Markov E=    -402.4489551     t=   313824.9
Qu      79724 E=     -402.4489403452 steps=  584 RMS= 0.87465E-03 Markov E=    -402.4489551     t=   313826.8
Qu      79725 E=     -396.1135604971 steps=  918 RMS= 0.88356E-03 Markov E=    -402.4489403     t=   313830.2
Qu      79726 E=     -401.8865591277 steps=  417 RMS= 0.98352E-03 Markov E=    -402.4489403     t=   313831.3
Qu      79727 E=     -392.9915599047 steps=  599 RMS= 0.93866E-03 Markov E=    -401.8865591     t=   313833.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79728  did not converge
Qu      79728 E=   561498.4477791744 steps= 6278 RMS= 0.39144E-02 Markov E=    -401.8865591     t=   313863.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79729  did not converge
Qu      79729 E=   556591.6332971076 steps= 6209 RMS= 0.73871E-02 Markov E=    -401.8865591     t=   313892.1
Qu      79730 E=     -388.2638021118 steps=  818 RMS= 0.81042E-03 Markov E=    -401.8865591     t=   313895.0
Qu      79731 E=     -380.6526842830 steps=  990 RMS= 0.72912E-03 Markov E=    -401.8865591     t=   313898.5
Qu      79732 E=     -389.4412406387 steps=  558 RMS= 0.95738E-03 Markov E=    -401.8865591     t=   313900.2
WARNING - Quench   79733  did not converge
Qu      79733 E=  1034722.5954578850 steps=10000 RMS= 0.78085E-01 Markov E=    -401.8865591     t=   313943.1
Qu      79734 E=     -389.0512325503 steps=  846 RMS= 0.81464E-03 Markov E=    -401.8865591     t=   313946.1
Qu      79735 E=     -391.2043759478 steps=  742 RMS= 0.79574E-03 Markov E=    -401.8865591     t=   313948.7
Qu      79736 E=     -393.3938306494 steps=  670 RMS= 0.84137E-03 Markov E=    -401.8865591     t=   313950.9
Qu      79737 E=     -401.8868498712 steps=  796 RMS= 0.95310E-03 Markov E=    -401.8865591     t=   313953.8
Qu      79738 E=     -402.1672604821 steps=  614 RMS= 0.73373E-03 Markov E=    -401.8868499     t=   313955.8
Qu      79739 E=     -375.6227678316 steps=  563 RMS= 0.80377E-03 Markov E=    -402.1672605     t=   313957.5
Qu      79740 E=     -401.8865605645 steps=  954 RMS= 0.67303E-03 Markov E=    -402.1672605     t=   313961.0
Qu      79741 E=     -377.4419820753 steps= 1107 RMS= 0.79510E-03 Markov E=    -401.8865606     t=   313965.2
Qu      79742 E=     -382.7551200444 steps=  883 RMS= 0.66579E-03 Markov E=    -401.8865606     t=   313968.4
Qu      79743 E=     -376.5506201087 steps=  867 RMS= 0.69930E-03 Markov E=    -401.8865606     t=   313971.4
Qu      79744 E=     -401.8865612031 steps=  468 RMS= 0.71911E-03 Markov E=    -401.8865606     t=   313972.7
Qu      79745 E=     -401.1059737617 steps=  476 RMS= 0.81349E-03 Markov E=    -401.8865612     t=   313974.1
Qu      79746 E=     -401.8865566453 steps=  480 RMS= 0.85081E-03 Markov E=    -401.8865612     t=   313975.5
Qu      79747 E=     -396.5487086358 steps=  621 RMS= 0.86781E-03 Markov E=    -401.8865566     t=   313977.5
Qu      79748 E=     -386.3883049120 steps=  591 RMS= 0.91806E-03 Markov E=    -401.8865566     t=   313979.4
Qu      79749 E=     -383.7683404499 steps=  936 RMS= 0.85963E-03 Markov E=    -401.8865566     t=   313982.6
Qu      79750 E=     -401.3510766246 steps=  720 RMS= 0.96309E-03 Markov E=    -401.8865566     t=   313985.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      79751 E=     -392.0291994962 steps=  809 RMS= 0.50534E-03 Markov E=    -401.3510766     t=   313988.0
Qu      79752 E=     -401.2841496734 steps=  575 RMS= 0.99186E-03 Markov E=    -401.3510766     t=   313989.8
Qu      79753 E=     -391.9209626053 steps=  354 RMS= 0.75095E-03 Markov E=    -401.2841497     t=   313990.7
Qu      79754 E=     -387.5277885073 steps=  494 RMS= 0.92727E-03 Markov E=    -401.2841497     t=   313992.2
Qu      79755 E=     -394.2075678691 steps=  522 RMS= 0.99557E-03 Markov E=    -401.2841497     t=   313993.8
Qu      79756 E=     -386.5785754199 steps=  908 RMS= 0.62508E-03 Markov E=    -401.2841497     t=   313996.8
Qu      79757 E=     -401.3511575171 steps=  527 RMS= 0.84779E-03 Markov E=    -401.2841497     t=   313998.4
Qu      79758 E=     -401.3511440541 steps=  410 RMS= 0.90850E-03 Markov E=    -401.3511575     t=   313999.6
Qu      79759 E=     -390.0101353121 steps=  493 RMS= 0.90079E-03 Markov E=    -401.3511441     t=   314001.0
Qu      79760 E=     -401.3511445103 steps=  488 RMS= 0.95358E-03 Markov E=    -401.3511441     t=   314002.4
Qu      79761 E=     -392.8406574588 steps=  499 RMS= 0.98826E-03 Markov E=    -401.3511445     t=   314003.9
Qu      79762 E=     -398.4165451944 steps=  655 RMS= 0.77111E-03 Markov E=    -401.3511445     t=   314006.1
Qu      79763 E=     -401.3511464209 steps=  486 RMS= 0.76689E-03 Markov E=    -401.3511445     t=   314007.5
WARNING - Quench   79764  did not converge
Qu      79764 E=   969207.1063353854 steps=10000 RMS= 0.19538     Markov E=    -401.3511464     t=   314052.8
Qu      79765 E=     -400.4927688865 steps=  519 RMS= 0.90464E-03 Markov E=    -401.3511464     t=   314054.4
Qu      79766 E=     -392.5648350923 steps=  768 RMS= 0.98735E-03 Markov E=    -400.4927689     t=   314057.0
Qu      79767 E=     -387.8644888219 steps=  792 RMS= 0.61454E-03 Markov E=    -400.4927689     t=   314059.8
Qu      79768 E=     -400.4927434291 steps=  379 RMS= 0.94877E-03 Markov E=    -400.4927689     t=   314060.8
Qu      79769 E=     -401.5249901025 steps=  644 RMS= 0.88127E-03 Markov E=    -400.4927434     t=   314063.0
Qu      79770 E=     -395.3604322173 steps=  515 RMS= 0.84062E-03 Markov E=    -401.5249901     t=   314064.5
Qu      79771 E=     -392.0905951887 steps=  799 RMS= 0.72136E-03 Markov E=    -401.5249901     t=   314067.3
Qu      79772 E=     -401.5250275744 steps=  546 RMS= 0.88368E-03 Markov E=    -401.5249901     t=   314069.1
Qu      79773 E=     -401.5250130199 steps=  507 RMS= 0.83984E-03 Markov E=    -401.5250276     t=   314070.6
Qu      79774 E=     -391.7205876219 steps=  594 RMS= 0.93728E-03 Markov E=    -401.5250130     t=   314072.5
Qu      79775 E=     -394.4810606436 steps=  781 RMS= 0.82917E-03 Markov E=    -401.5250130     t=   314075.3
Qu      79776 E=     -385.7227304263 steps=  588 RMS= 0.94024E-03 Markov E=    -401.5250130     t=   314077.1
Qu      79777 E=     -401.5250216898 steps=  542 RMS= 0.95317E-03 Markov E=    -401.5250130     t=   314078.8
Qu      79778 E=     -401.5250292020 steps=  497 RMS= 0.92367E-03 Markov E=    -401.5250217     t=   314080.3
Qu      79779 E=     -401.5250192727 steps=  498 RMS= 0.85747E-03 Markov E=    -401.5250292     t=   314081.8
Qu      79780 E=     -371.2559576583 steps=  748 RMS= 0.98403E-03 Markov E=    -401.5250193     t=   314084.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79781  did not converge
Qu      79781 E=     -383.7789402787 steps=  989 RMS= 0.13420E-01 Markov E=    -401.5250193     t=   314087.9
Qu      79782 E=     -401.6183474325 steps=  786 RMS= 0.87168E-03 Markov E=    -401.5250193     t=   314090.6
Qu      79783 E=     -385.7997864667 steps=  633 RMS= 0.94682E-03 Markov E=    -401.6183474     t=   314092.7
Qu      79784 E=     -401.5250073179 steps=  393 RMS= 0.99956E-03 Markov E=    -401.6183474     t=   314093.7
Qu      79785 E=     -401.7052467547 steps=  660 RMS= 0.88408E-03 Markov E=    -401.5250073     t=   314095.9
Qu      79786 E=     -401.5263157263 steps=  847 RMS= 0.60266E-03 Markov E=    -401.7052468     t=   314099.0
Qu      79787 E=     2931.2114388764 steps=  471 RMS= 0.92070E-03 Markov E=    -401.5263157     t=   314100.4
Qu      79788 E=     -383.7960465939 steps=  937 RMS= 0.77081E-03 Markov E=    -401.5263157     t=   314103.7
Qu      79789 E=     -401.5250288109 steps=  572 RMS= 0.66332E-03 Markov E=    -401.5263157     t=   314105.6
Qu      79790 E=     -401.5250050146 steps=  342 RMS= 0.90205E-03 Markov E=    -401.5250288     t=   314106.5
Qu      79791 E=     -374.9481094827 steps=  571 RMS= 0.85168E-03 Markov E=    -401.5250050     t=   314108.3
Qu      79792 E=     -385.2987447743 steps=  506 RMS= 0.91897E-03 Markov E=    -401.5250050     t=   314109.8
Qu      79793 E=     -365.9132690570 steps=  657 RMS= 0.98670E-03 Markov E=    -401.5250050     t=   314112.1
Qu      79794 E=     -384.6903083966 steps=  595 RMS= 0.89304E-03 Markov E=    -401.5250050     t=   314114.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79795  did not converge
Qu      79795 E=   605386.9466244956 steps= 8578 RMS= 0.88526E-02 Markov E=    -401.5250050     t=   314153.7
Qu      79796 E=     -401.5330073243 steps=  596 RMS= 0.86562E-03 Markov E=    -401.5250050     t=   314155.6
Qu      79797 E=     -391.8928079450 steps=  646 RMS= 0.99555E-03 Markov E=    -401.5330073     t=   314157.8
Qu      79798 E=     -400.4927636742 steps=  601 RMS= 0.97717E-03 Markov E=    -401.5330073     t=   314159.7
Qu      79799 E=     -391.9821191001 steps=  596 RMS= 0.64434E-03 Markov E=    -401.5330073     t=   314161.6
Qu      79800 E=   147278.0210574962 steps= 4304 RMS= 0.98789E-03 Markov E=    -401.5330073     t=   314180.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      79801 E=     -401.3511502294 steps=  472 RMS= 0.98220E-03 Markov E=    -401.5330073     t=   314182.1
Qu      79802 E=     -400.4927620742 steps=  493 RMS= 0.73035E-03 Markov E=    -401.5330073     t=   314183.6
Qu      79803 E=     -401.5250279713 steps=  453 RMS= 0.82539E-03 Markov E=    -401.5330073     t=   314184.9
Qu      79804 E=     -400.4927699201 steps=  803 RMS= 0.88933E-03 Markov E=    -401.5250280     t=   314187.7
Qu      79805 E=     -400.4927357676 steps=  620 RMS= 0.88744E-03 Markov E=    -400.4927699     t=   314189.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79806  did not converge
Qu      79806 E=   552397.2906200518 steps=  229 RMS=  46.373     Markov E=    -400.4927358     t=   314191.2
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      79807 E=     -396.2226292706 steps=  384 RMS= 0.98813E-03 Markov E=    -400.4927358     t=   314192.2
Qu      79808 E=     -400.4927581702 steps=  482 RMS= 0.87695E-03 Markov E=    -400.4927358     t=   314193.6
Qu      79809 E=     -400.4927733100 steps=  532 RMS= 0.90277E-03 Markov E=    -400.4927582     t=   314195.3
Qu      79810 E=     -400.4255478610 steps=  752 RMS= 0.99768E-03 Markov E=    -400.4927733     t=   314197.8
Qu      79811 E=     -391.7874695905 steps=  554 RMS= 0.71652E-03 Markov E=    -400.4255479     t=   314199.5
Qu      79812 E=     -395.8565819442 steps=  799 RMS= 0.80689E-03 Markov E=    -400.4255479     t=   314202.3
Qu      79813 E=     -400.3059510698 steps=  857 RMS= 0.90045E-03 Markov E=    -400.4255479     t=   314205.4
Qu      79814 E=     -392.5648309072 steps=  545 RMS= 0.98970E-03 Markov E=    -400.3059511     t=   314207.1
Qu      79815 E=     -400.4927465313 steps=  317 RMS= 0.94269E-03 Markov E=    -400.3059511     t=   314207.9
Qu      79816 E=     -372.6808120951 steps=  717 RMS= 0.84950E-03 Markov E=    -400.4927465     t=   314210.3
Qu      79817 E=     -397.0887957764 steps=  658 RMS= 0.75761E-03 Markov E=    -400.4927465     t=   314212.5
Qu      79818 E=     -401.2906400943 steps= 1018 RMS= 0.85938E-03 Markov E=    -400.4927465     t=   314216.2
Qu      79819 E=     -393.4895578030 steps=  683 RMS= 0.94912E-03 Markov E=    -401.2906401     t=   314218.5
Qu      79820 E=     -379.2472012935 steps=  507 RMS= 0.94888E-03 Markov E=    -401.2906401     t=   314220.0
Qu      79821 E=     -401.2906623169 steps=  525 RMS= 0.62314E-03 Markov E=    -401.2906401     t=   314221.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79822  did not converge
Qu      79822 E=   552123.3048675939 steps= 8258 RMS= 0.29378E-02 Markov E=    -401.2906623     t=   314259.6
Qu      79823 E=     -400.5641645272 steps=  686 RMS= 0.99917E-03 Markov E=    -401.2906623     t=   314261.8
Qu      79824 E=     -386.8582256843 steps=  870 RMS= 0.78965E-03 Markov E=    -400.5641645     t=   314264.8
Qu      79825 E=     -401.2516286239 steps=  906 RMS= 0.92171E-03 Markov E=    -400.5641645     t=   314268.1
Qu      79826 E=     -401.2906569471 steps=  496 RMS= 0.94629E-03 Markov E=    -401.2516286     t=   314269.6
Qu      79827 E=     -383.9900618299 steps=  527 RMS= 0.89324E-03 Markov E=    -401.2906569     t=   314271.2
Qu      79828 E=     -386.6015541205 steps=  676 RMS= 0.98546E-03 Markov E=    -401.2906569     t=   314273.5
Qu      79829 E=     -384.5306971822 steps=  750 RMS= 0.66188E-03 Markov E=    -401.2906569     t=   314276.0
Qu      79830 E=     -372.3940969248 steps=  858 RMS= 0.75639E-03 Markov E=    -401.2906569     t=   314279.1
Qu      79831 E=     -392.0485669351 steps=  503 RMS= 0.97993E-03 Markov E=    -401.2906569     t=   314280.7
Qu      79832 E=     -399.6042089850 steps=  630 RMS= 0.87373E-03 Markov E=    -401.2906569     t=   314282.6
Qu      79833 E=     -401.0954209004 steps=  396 RMS= 0.84818E-03 Markov E=    -401.2906569     t=   314283.7
Qu      79834 E=     -391.5994304874 steps=  619 RMS= 0.96613E-03 Markov E=    -401.0954209     t=   314285.7
Qu      79835 E=     -401.0472041428 steps= 1017 RMS= 0.94228E-03 Markov E=    -401.0954209     t=   314289.5
Qu      79836 E=     -394.5051479755 steps=  694 RMS= 0.84395E-03 Markov E=    -401.0472041     t=   314291.9
Qu      79837 E=     -401.0471952756 steps=  396 RMS= 0.76104E-03 Markov E=    -401.0472041     t=   314293.0
Qu      79838 E=     -392.3033364596 steps=  842 RMS= 0.54331E-03 Markov E=    -401.0471953     t=   314296.0
Qu      79839 E=     -401.0471617925 steps=  640 RMS= 0.97541E-03 Markov E=    -401.0471953     t=   314298.2
Qu      79840 E=     -391.1090844280 steps=  723 RMS= 0.87067E-03 Markov E=    -401.0471618     t=   314300.6
Qu      79841 E=     -391.8014957014 steps=  878 RMS= 0.88952E-03 Markov E=    -401.0471618     t=   314303.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79842  did not converge
Qu      79842 E=   557434.1842197459 steps= 6078 RMS= 0.19267E-01 Markov E=    -401.0471618     t=   314331.6
Qu      79843 E=     -401.0471892865 steps=  479 RMS= 0.84339E-03 Markov E=    -401.0471618     t=   314333.0
Qu      79844 E=     -388.6125137294 steps= 1164 RMS= 0.91207E-03 Markov E=    -401.0471893     t=   314337.5
Qu      79845 E=   146700.0932423281 steps= 4802 RMS= 0.93012E-03 Markov E=    -401.0471893     t=   314358.9
Qu      79846 E=     -395.7735787451 steps=  620 RMS= 0.89156E-03 Markov E=    -401.0471893     t=   314361.0
Qu      79847 E=     -401.0954061113 steps=  343 RMS= 0.69776E-03 Markov E=    -401.0471893     t=   314361.9
Qu      79848 E=     -401.0954243173 steps=  513 RMS= 0.95817E-03 Markov E=    -401.0954061     t=   314363.4
Qu      79849 E=     -393.7627304201 steps=  590 RMS= 0.97602E-03 Markov E=    -401.0954243     t=   314365.3
Qu      79850 E=     -389.0046930937 steps=  502 RMS= 0.97221E-03 Markov E=    -401.0954243     t=   314366.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      79851 E=     -391.6844136827 steps=  572 RMS= 0.80952E-03 Markov E=    -401.0954243     t=   314368.6
Qu      79852 E=     -390.4017491525 steps=  742 RMS= 0.91515E-03 Markov E=    -401.0954243     t=   314371.1
Qu      79853 E=     -390.4018227229 steps=  487 RMS= 0.98534E-03 Markov E=    -401.0954243     t=   314372.6
Qu      79854 E=     -401.0471756318 steps=  404 RMS= 0.94023E-03 Markov E=    -401.0954243     t=   314373.8
Qu      79855 E=     -401.0471902270 steps=  305 RMS= 0.94655E-03 Markov E=    -401.0471756     t=   314374.6
Qu      79856 E=     -401.0472034206 steps=  422 RMS= 0.97549E-03 Markov E=    -401.0471902     t=   314376.0
Qu      79857 E=     -393.0822518120 steps=  707 RMS= 0.57870E-03 Markov E=    -401.0472034     t=   314378.8
Qu      79858 E=     -401.0471857218 steps=  415 RMS= 0.97454E-03 Markov E=    -401.0472034     t=   314380.0
Qu      79859 E=     -401.1407691934 steps=  640 RMS= 0.87560E-03 Markov E=    -401.0471857     t=   314382.5
Qu      79860 E=     -398.8703932370 steps=  449 RMS= 0.98752E-03 Markov E=    -401.1407692     t=   314384.0
Qu      79861 E=     -401.0472042189 steps= 1024 RMS= 0.91345E-03 Markov E=    -398.8703932     t=   314388.6
Qu      79862 E=     -386.4742398543 steps=  614 RMS= 0.96606E-03 Markov E=    -401.0472042     t=   314390.9
Qu      79863 E=     -394.6931841268 steps=  384 RMS= 0.98479E-03 Markov E=    -401.0472042     t=   314392.0
Qu      79864 E=     -388.8956695588 steps=  981 RMS= 0.97681E-03 Markov E=    -401.0472042     t=   314396.2
Qu      79865 E=     -401.0531952444 steps=  875 RMS= 0.70854E-03 Markov E=    -401.0472042     t=   314400.0
Qu      79866 E=     -395.4062568817 steps=  746 RMS= 0.98492E-03 Markov E=    -401.0531952     t=   314403.1
Qu      79867 E=     -388.9974732317 steps=  693 RMS= 0.88615E-03 Markov E=    -401.0531952     t=   314405.8
Qu      79868 E=     -401.2906585500 steps=  443 RMS= 0.92614E-03 Markov E=    -401.0531952     t=   314407.2
Qu      79869 E=     -400.9713096820 steps=  678 RMS= 0.90017E-03 Markov E=    -401.2906586     t=   314409.9
Qu      79870 E=     -384.4580984557 steps=  536 RMS= 0.98519E-03 Markov E=    -400.9713097     t=   314411.8
Qu      79871 E=     -401.0472015669 steps=  746 RMS= 0.96046E-03 Markov E=    -400.9713097     t=   314414.9
Qu      79872 E=     -401.0471857371 steps=  748 RMS= 0.97804E-03 Markov E=    -401.0472016     t=   314418.0
Qu      79873 E=     -393.0822352223 steps=  525 RMS= 0.92388E-03 Markov E=    -401.0471857     t=   314419.9
Qu      79874 E=     -401.0954202201 steps=  433 RMS= 0.98262E-03 Markov E=    -401.0471857     t=   314421.2
Qu      79875 E=     -398.8646208104 steps=  478 RMS= 0.85204E-03 Markov E=    -401.0954202     t=   314422.8
Qu      79876 E=     -391.7659245240 steps=  727 RMS= 0.93856E-03 Markov E=    -401.0954202     t=   314425.7
Qu      79877 E=     -401.0954141710 steps=  385 RMS= 0.92809E-03 Markov E=    -401.0954202     t=   314426.8
Qu      79878 E=     -389.1985930660 steps=  639 RMS= 0.99765E-03 Markov E=    -401.0954142     t=   314429.3
Qu      79879 E=     -394.9169714395 steps=  408 RMS= 0.94828E-03 Markov E=    -401.0954142     t=   314430.5
Qu      79880 E=     -393.6812575999 steps=  609 RMS= 0.98249E-03 Markov E=    -401.0954142     t=   314432.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79881  did not converge
Qu      79881 E=     -381.9281058140 steps=  987 RMS= 0.60477     Markov E=    -401.0954142     t=   314437.2
Qu      79882 E=     -402.8561134319 steps=  606 RMS= 0.87717E-03 Markov E=    -401.0954142     t=   314439.5
Qu      79883 E=     -391.5280819607 steps=  426 RMS= 0.90143E-03 Markov E=    -402.8561134     t=   314440.9
Qu      79884 E=     -388.2557302681 steps=  491 RMS= 0.98229E-03 Markov E=    -402.8561134     t=   314442.5
Qu      79885 E=     -394.2184344336 steps=  764 RMS= 0.67092E-03 Markov E=    -402.8561134     t=   314445.7
Qu      79886 E=     -401.1149750851 steps=  360 RMS= 0.95106E-03 Markov E=    -402.8561134     t=   314446.7
Qu      79887 E=     -396.1084910849 steps=  626 RMS= 0.98431E-03 Markov E=    -401.1149751     t=   314449.2
Qu      79888 E=     -383.5000092489 steps=  466 RMS= 0.79128E-03 Markov E=    -401.1149751     t=   314450.7
Qu      79889 E=     -396.1993085637 steps=  469 RMS= 0.97737E-03 Markov E=    -401.1149751     t=   314452.2
Qu      79890 E=     -402.8561184237 steps=  435 RMS= 0.96306E-03 Markov E=    -401.1149751     t=   314453.6
Qu      79891 E=     -388.8552705938 steps=  735 RMS= 0.97233E-03 Markov E=    -402.8561184     t=   314456.6
Qu      79892 E=     -402.8561417955 steps=  395 RMS= 0.86525E-03 Markov E=    -402.8561184     t=   314457.8
Qu      79893 E=     -386.7546134020 steps=  723 RMS= 0.64416E-03 Markov E=    -402.8561418     t=   314460.7
Qu      79894 E=     -401.0471950918 steps=  751 RMS= 0.87751E-03 Markov E=    -402.8561418     t=   314463.8
Qu      79895 E=     -391.0033886303 steps=  687 RMS= 0.70674E-03 Markov E=    -402.8561418     t=   314466.5
Qu      79896 E=     -397.7874768878 steps=  611 RMS= 0.99299E-03 Markov E=    -402.8561418     t=   314468.8
Qu      79897 E=     -396.8215549166 steps=  800 RMS= 0.53010E-03 Markov E=    -402.8561418     t=   314472.2
Qu      79898 E=     -369.9823447750 steps=  850 RMS= 0.99140E-03 Markov E=    -402.8561418     t=   314475.9
Qu      79899 E=     -396.8141336998 steps=  657 RMS= 0.98826E-03 Markov E=    -402.8561418     t=   314478.4
Qu      79900 E=     -396.7559990173 steps=  481 RMS= 0.87348E-03 Markov E=    -402.8561418     t=   314480.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      79901 E=     -396.7559981366 steps=  843 RMS= 0.85623E-03 Markov E=    -402.8561418     t=   314483.7
Qu      79902 E=     -401.0472033194 steps=  743 RMS= 0.75646E-03 Markov E=    -402.8561418     t=   314486.8
Qu      79903 E=     -388.5479914268 steps=  692 RMS= 0.87067E-03 Markov E=    -402.8561418     t=   314489.5
Qu      79904 E=     -386.0165943365 steps=  575 RMS= 0.82165E-03 Markov E=    -402.8561418     t=   314491.6
Qu      79905 E=     -390.3131702548 steps=  477 RMS= 0.93928E-03 Markov E=    -402.8561418     t=   314493.2
Qu      79906 E=     -388.9853261474 steps=  689 RMS= 0.95326E-03 Markov E=    -402.8561418     t=   314496.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79907  did not converge
Qu      79907 E=   972644.1740297209 steps= 9283 RMS= 0.32757E-02 Markov E=    -402.8561418     t=   314548.9
Qu      79908 E=     -401.1149850637 steps=  451 RMS= 0.98018E-03 Markov E=    -402.8561418     t=   314550.4
Qu      79909 E=     -393.8561824138 steps=  782 RMS= 0.70885E-03 Markov E=    -402.8561418     t=   314553.8
Qu      79910 E=     -385.8626674273 steps=  830 RMS= 0.86350E-03 Markov E=    -402.8561418     t=   314557.2
Qu      79911 E=     -393.5528483703 steps=  562 RMS= 0.86129E-03 Markov E=    -402.8561418     t=   314559.3
Qu      79912 E=     -386.9659904248 steps=  554 RMS= 0.88726E-03 Markov E=    -402.8561418     t=   314561.3
Qu      79913 E=     -401.1149774706 steps=  428 RMS= 0.95296E-03 Markov E=    -402.8561418     t=   314562.7
Qu      79914 E=     -393.4045823172 steps= 1076 RMS= 0.74211E-03 Markov E=    -402.8561418     t=   314567.7
Qu      79915 E=     -400.6578144115 steps=  460 RMS= 0.94058E-03 Markov E=    -402.8561418     t=   314569.1
WARNING - Quench   79916  did not converge
Qu      79916 E=   969211.1565558104 steps=10000 RMS= 0.39163     Markov E=    -402.8561418     t=   314625.8
Qu      79917 E=     -384.1181626003 steps=  793 RMS= 0.97445E-03 Markov E=    -402.8561418     t=   314629.0
Qu      79918 E=     -392.7366912983 steps=  490 RMS= 0.88492E-03 Markov E=    -402.8561418     t=   314630.7
Qu      79919 E=     -402.8561207378 steps=  509 RMS= 0.93569E-03 Markov E=    -402.8561418     t=   314632.4
Qu      79920 E=     -396.8215325169 steps=  718 RMS= 0.91613E-03 Markov E=    -402.8561207     t=   314635.4
Qu      79921 E=     -397.2422543325 steps=  436 RMS= 0.88885E-03 Markov E=    -402.8561207     t=   314636.8
Qu      79922 E=     -397.2420585236 steps=  378 RMS= 0.93491E-03 Markov E=    -402.8561207     t=   314637.9
Qu      79923 E=     -396.7559588458 steps=  342 RMS= 0.98329E-03 Markov E=    -402.8561207     t=   314638.8
Qu      79924 E=     -400.6577868931 steps=  487 RMS= 0.85441E-03 Markov E=    -402.8561207     t=   314640.4
Qu      79925 E=     -384.7504831311 steps=  598 RMS= 0.94633E-03 Markov E=    -402.8561207     t=   314642.7
Qu      79926 E=     3286.8127042865 steps=  631 RMS= 0.97707E-03 Markov E=    -402.8561207     t=   314645.1
Qu      79927 E=     -396.7559847261 steps=  832 RMS= 0.94869E-03 Markov E=    -402.8561207     t=   314648.7
Qu      79928 E=     -378.9008966731 steps=  982 RMS= 0.78287E-03 Markov E=    -402.8561207     t=   314652.7
Qu      79929 E=     -402.8561314672 steps=  514 RMS= 0.87203E-03 Markov E=    -402.8561207     t=   314654.4
Qu      79930 E=     -376.8835345630 steps=  907 RMS= 0.91169E-03 Markov E=    -402.8561315     t=   314658.3
Qu      79931 E=     -388.4384277854 steps=  922 RMS= 0.86531E-03 Markov E=    -402.8561315     t=   314662.4
Qu      79932 E=     -396.7553322972 steps=  504 RMS= 0.94213E-03 Markov E=    -402.8561315     t=   314664.0
Qu      79933 E=     -402.8561423486 steps=  532 RMS= 0.92534E-03 Markov E=    -402.8561315     t=   314665.9
Qu      79934 E=     -395.1213923920 steps=  669 RMS= 0.99022E-03 Markov E=    -402.8561423     t=   314668.5
Qu      79935 E=     -391.1212543213 steps=  959 RMS= 0.59563E-03 Markov E=    -402.8561423     t=   314672.8
Qu      79936 E=     -391.8919526737 steps=  481 RMS= 0.84951E-03 Markov E=    -402.8561423     t=   314674.4
WARNING - Quench   79937  did not converge
Qu      79937 E=   552112.1834318541 steps=10000 RMS=  3.9555     Markov E=    -402.8561423     t=   314731.8
Qu      79938 E=     -395.1216267537 steps=  685 RMS= 0.99981E-03 Markov E=    -402.8561423     t=   314734.6
Qu      79939 E=     -396.7559889309 steps=  787 RMS= 0.87061E-03 Markov E=    -402.8561423     t=   314738.0
Qu      79940 E=     -391.7659235126 steps=  907 RMS= 0.98301E-03 Markov E=    -402.8561423     t=   314742.0
Qu      79941 E=     -384.2784897652 steps=  756 RMS= 0.80297E-03 Markov E=    -402.8561423     t=   314745.2
Qu      79942 E=     -401.1149528107 steps=  693 RMS= 0.88732E-03 Markov E=    -402.8561423     t=   314748.0
Qu      79943 E=     -397.4905581334 steps=  710 RMS= 0.94844E-03 Markov E=    -402.8561423     t=   314750.9
Qu      79944 E=     -391.0266620024 steps=  586 RMS= 0.92071E-03 Markov E=    -402.8561423     t=   314753.2
Qu      79945 E=     -391.7660109991 steps= 1000 RMS= 0.74441E-03 Markov E=    -402.8561423     t=   314757.7
Qu      79946 E=     -402.8437569082 steps=  538 RMS= 0.96195E-03 Markov E=    -402.8561423     t=   314759.7
Qu      79947 E=     -401.1149842459 steps=  418 RMS= 0.97725E-03 Markov E=    -402.8437569     t=   314761.0
Qu      79948 E=     -391.6294216891 steps=  557 RMS= 0.85064E-03 Markov E=    -402.8437569     t=   314763.1
Qu      79949 E=     -389.1714543121 steps=  890 RMS= 0.93632E-03 Markov E=    -402.8437569     t=   314766.9
Qu      79950 E=     -381.6153770645 steps=  688 RMS= 0.98566E-03 Markov E=    -402.8437569     t=   314769.7
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      79951 E=     -385.5437310158 steps=  854 RMS= 0.96279E-03 Markov E=    -402.8437569     t=   314773.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79952  did not converge
Qu      79952 E=     -396.8236442998 steps=  991 RMS= 0.32856     Markov E=    -402.8437569     t=   314778.1
Qu      79953 E=     -401.1149679554 steps=  432 RMS= 0.89035E-03 Markov E=    -402.8437569     t=   314779.5
Qu      79954 E=     -395.8169261821 steps=  649 RMS= 0.90439E-03 Markov E=    -401.1149680     t=   314782.1
Qu      79955 E=     -393.5528230265 steps=  625 RMS= 0.97372E-03 Markov E=    -401.1149680     t=   314784.5
Qu      79956 E=     -401.1149749495 steps=  636 RMS= 0.87842E-03 Markov E=    -401.1149680     t=   314787.0
Qu      79957 E=     -401.1149905235 steps=  399 RMS= 0.74654E-03 Markov E=    -401.1149749     t=   314788.2
Qu      79958 E=     -400.6527968491 steps=  640 RMS= 0.82385E-03 Markov E=    -401.1149905     t=   314790.7
Qu      79959 E=     -396.7573942309 steps=  648 RMS= 0.94349E-03 Markov E=    -400.6527968     t=   314793.2
Qu      79960 E=     -392.7351739157 steps=  632 RMS= 0.97851E-03 Markov E=    -400.6527968     t=   314795.6
Qu      79961 E=     -402.8561175931 steps=  451 RMS= 0.91320E-03 Markov E=    -400.6527968     t=   314797.1
WARNING - Quench   79962  did not converge
Qu      79962 E=   996317.6574501223 steps=10000 RMS= 0.90600     Markov E=    -402.8561176     t=   314853.5
Qu      79963 E=     -401.0471712967 steps=  426 RMS= 0.91431E-03 Markov E=    -402.8561176     t=   314854.8
Qu      79964 E=     -402.1382567435 steps=  783 RMS= 0.84796E-03 Markov E=    -402.8561176     t=   314858.1
Qu      79965 E=     -397.4904931257 steps=  380 RMS= 0.99502E-03 Markov E=    -402.8561176     t=   314859.2
Qu      79966 E=     -401.1149715808 steps=  357 RMS= 0.98388E-03 Markov E=    -402.8561176     t=   314860.2
Qu      79967 E=     -391.7511923980 steps=  540 RMS= 0.84896E-03 Markov E=    -402.8561176     t=   314862.2
Qu      79968 E=     -399.5768120964 steps=  732 RMS= 0.65486E-03 Markov E=    -402.8561176     t=   314865.3
Qu      79969 E=     -402.8561395429 steps=  568 RMS= 0.92338E-03 Markov E=    -402.8561176     t=   314867.4
Qu      79970 E=     -390.8321104697 steps=  712 RMS= 0.90021E-03 Markov E=    -402.8561395     t=   314870.4
Qu      79971 E=     -400.3880971997 steps=  745 RMS= 0.79894E-03 Markov E=    -402.8561395     t=   314873.5
Qu      79972 E=     -394.6560708117 steps=  698 RMS= 0.84753E-03 Markov E=    -400.3880972     t=   314876.4
Qu      79973 E=     -384.5972876236 steps=  671 RMS= 0.78298E-03 Markov E=    -400.3880972     t=   314879.1
Qu      79974 E=     -401.0471870449 steps=  385 RMS= 0.92976E-03 Markov E=    -400.3880972     t=   314880.3
Qu      79975 E=     -383.7304948390 steps=  837 RMS= 0.80065E-03 Markov E=    -401.0471870     t=   314883.8
Qu      79976 E=     -389.5015948958 steps=  939 RMS= 0.74881E-03 Markov E=    -401.0471870     t=   314888.0
Qu      79977 E=     -391.8577293907 steps=  756 RMS= 0.68616E-03 Markov E=    -401.0471870     t=   314891.1
Qu      79978 E=     -401.0471898911 steps=  385 RMS= 0.81441E-03 Markov E=    -401.0471870     t=   314892.3
Qu      79979 E=     -377.3733353249 steps=  570 RMS= 0.98872E-03 Markov E=    -401.0471899     t=   314894.5
Qu      79980 E=     -389.4591443179 steps=  727 RMS= 0.92886E-03 Markov E=    -401.0471899     t=   314897.5
Qu      79981 E=     -401.0471913593 steps=  611 RMS= 0.71109E-03 Markov E=    -401.0471899     t=   314899.8
Qu      79982 E=     -401.0471968766 steps=  442 RMS= 0.98615E-03 Markov E=    -401.0471914     t=   314901.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79983  did not converge
Qu      79983 E=     -386.4654435044 steps=  997 RMS= 0.46582E-01 Markov E=    -401.0471969     t=   314905.5
Qu      79984 E=     -401.0471905241 steps=  420 RMS= 0.89210E-03 Markov E=    -401.0471969     t=   314906.8
Qu      79985 E=     -401.0954551523 steps=  642 RMS= 0.98519E-03 Markov E=    -401.0471905     t=   314909.3
Qu      79986 E=     -389.5832150371 steps=  404 RMS= 0.93762E-03 Markov E=    -401.0954552     t=   314910.5
Qu      79987 E=     -383.4446866178 steps=  832 RMS= 0.76757E-03 Markov E=    -401.0954552     t=   314914.2
Qu      79988 E=     -401.0954102884 steps=  305 RMS= 0.95123E-03 Markov E=    -401.0954552     t=   314915.0
Qu      79989 E=     -401.0954322426 steps=  519 RMS= 0.95710E-03 Markov E=    -401.0954103     t=   314916.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   79990  did not converge
Qu      79990 E=   429920.8556042218 steps= 9225 RMS= 0.28095E-02 Markov E=    -401.0954322     t=   314968.8
Qu      79991 E=     -398.8803252832 steps=  836 RMS= 0.97924E-03 Markov E=    -401.0954322     t=   314972.4
Qu      79992 E=     -395.2397708961 steps=  820 RMS= 0.66810E-03 Markov E=    -401.0954322     t=   314975.8
Qu      79993 E=     -398.8572138463 steps=  582 RMS= 0.97300E-03 Markov E=    -401.0954322     t=   314977.9
Qu      79994 E=     -401.0954299382 steps=  368 RMS= 0.63635E-03 Markov E=    -401.0954322     t=   314979.0
Qu      79995 E=     -401.0954319710 steps=  475 RMS= 0.83561E-03 Markov E=    -401.0954299     t=   314980.5
Qu      79996 E=     -395.0581548227 steps=  482 RMS= 0.90906E-03 Markov E=    -401.0954320     t=   314982.1
Qu      79997 E=     -397.1480736938 steps=  517 RMS= 0.51960E-03 Markov E=    -401.0954320     t=   314983.9
Qu      79998 E=     -401.0531474129 steps=  966 RMS= 0.94150E-03 Markov E=    -401.0954320     t=   314988.2
Qu      79999 E=     -401.0481404743 steps=  818 RMS= 0.61665E-03 Markov E=    -401.0531474     t=   314991.7
Qu      80000 E=     -393.1336600874 steps=  783 RMS= 0.76938E-03 Markov E=    -401.0481405     t=   314994.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      80001 E=     -391.8829537860 steps=  572 RMS= 0.89887E-03 Markov E=    -401.0481405     t=   314997.0
Qu      80002 E=     -401.0471995090 steps=  404 RMS= 0.97705E-03 Markov E=    -401.0481405     t=   314998.3
Qu      80003 E=     -394.4619147897 steps=  453 RMS= 0.99032E-03 Markov E=    -401.0471995     t=   314999.7
Qu      80004 E=     -386.1754569462 steps=  466 RMS= 0.97547E-03 Markov E=    -401.0471995     t=   315001.2
Qu      80005 E=     3288.5536856542 steps=  848 RMS= 0.77422E-03 Markov E=    -401.0471995     t=   315005.0
Qu      80006 E=     -401.0471844940 steps=  584 RMS= 0.90782E-03 Markov E=    -401.0471995     t=   315007.3
Qu      80007 E=     -400.3554516645 steps=  619 RMS= 0.99093E-03 Markov E=    -401.0471845     t=   315009.6
Qu      80008 E=     -395.7735658291 steps=  517 RMS= 0.94047E-03 Markov E=    -400.3554517     t=   315011.4
Qu      80009 E=     -381.4522297067 steps=  637 RMS= 0.87893E-03 Markov E=    -400.3554517     t=   315013.8
Qu      80010 E=     -401.0954108811 steps=  358 RMS= 0.98433E-03 Markov E=    -400.3554517     t=   315014.9
Qu      80011 E=     -394.6560101167 steps=  910 RMS= 0.88927E-03 Markov E=    -401.0954109     t=   315018.9
Qu      80012 E=     -393.5005898932 steps=  599 RMS= 0.89024E-03 Markov E=    -401.0954109     t=   315021.2
Qu      80013 E=     -391.7218091005 steps=  759 RMS= 0.92735E-03 Markov E=    -401.0954109     t=   315024.4
Qu      80014 E=     -387.6307112522 steps=  595 RMS= 0.98911E-03 Markov E=    -401.0954109     t=   315026.6
Qu      80015 E=     -378.5795799419 steps=  975 RMS= 0.86553E-03 Markov E=    -401.0954109     t=   315031.0
Qu      80016 E=     -385.7283895340 steps=  496 RMS= 0.97229E-03 Markov E=    -401.0954109     t=   315032.6
Qu      80017 E=     -401.0954320204 steps=  473 RMS= 0.83570E-03 Markov E=    -401.0954109     t=   315034.2
Qu      80018 E=     -380.0343803093 steps=  531 RMS= 0.92159E-03 Markov E=    -401.0954320     t=   315036.1
Qu      80019 E=     -401.0471995482 steps=  482 RMS= 0.89176E-03 Markov E=    -401.0954320     t=   315037.8
Qu      80020 E=     -393.9592491907 steps=  579 RMS= 0.89939E-03 Markov E=    -401.0471995     t=   315040.0
Qu      80021 E=     -389.9881447939 steps=  754 RMS= 0.96857E-03 Markov E=    -401.0471995     t=   315043.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80022  did not converge
Qu      80022 E=   552124.9694449737 steps= 9316 RMS= 0.10498E-01 Markov E=    -401.0471995     t=   315095.3
Qu      80023 E=     -395.6470031843 steps=  604 RMS= 0.88643E-03 Markov E=    -401.0471995     t=   315097.6
Qu      80024 E=     -392.2843821824 steps= 1247 RMS= 0.91740E-03 Markov E=    -401.0471995     t=   315103.5
Qu      80025 E=     -401.0471963913 steps=  751 RMS= 0.73634E-03 Markov E=    -401.0471995     t=   315106.6
Qu      80026 E=     -398.4087020489 steps=  824 RMS= 0.54030E-03 Markov E=    -401.0471964     t=   315110.1
Qu      80027 E=     -388.3489868059 steps=  706 RMS= 0.69641E-03 Markov E=    -398.4087020     t=   315112.9
Qu      80028 E=   150657.3639876407 steps= 4154 RMS= 0.75272E-03 Markov E=    -398.4087020     t=   315135.5
Qu      80029 E=     -398.8646267008 steps=  592 RMS= 0.71221E-03 Markov E=    -398.4087020     t=   315137.7
Qu      80030 E=     -393.6711365376 steps=  348 RMS= 0.97531E-03 Markov E=    -398.8646267     t=   315138.7
Qu      80031 E=     -401.0954223973 steps=  535 RMS= 0.98831E-03 Markov E=    -398.8646267     t=   315140.7
Qu      80032 E=     -384.7000116438 steps=  844 RMS= 0.93959E-03 Markov E=    -401.0954224     t=   315144.3
Qu      80033 E=     -393.0310501548 steps=  526 RMS= 0.71182E-03 Markov E=    -401.0954224     t=   315146.1
Qu      80034 E=     -376.6547337228 steps=  593 RMS= 0.82428E-03 Markov E=    -401.0954224     t=   315148.3
Qu      80035 E=     -393.9428239528 steps=  584 RMS= 0.65818E-03 Markov E=    -401.0954224     t=   315150.5
Qu      80036 E=     -401.0471912302 steps=  641 RMS= 0.96742E-03 Markov E=    -401.0954224     t=   315153.1
Qu      80037 E=     -390.6680941868 steps=  712 RMS= 0.91696E-03 Markov E=    -401.0954224     t=   315156.0
Qu      80038 E=     -401.0471972063 steps=  847 RMS= 0.94665E-03 Markov E=    -401.0954224     t=   315159.7
Qu      80039 E=     -390.9906321008 steps=  390 RMS= 0.81973E-03 Markov E=    -401.0471972     t=   315160.8
WARNING - Quench   80040  did not converge
Qu      80040 E=  1070588.7256685760 steps=10000 RMS= 0.14181     Markov E=    -401.0471972     t=   315216.8
Qu      80041 E=     -393.9592125156 steps=  962 RMS= 0.97677E-03 Markov E=    -401.0471972     t=   315221.1
Qu      80042 E=     -391.7641883009 steps=  805 RMS= 0.87854E-03 Markov E=    -401.0471972     t=   315224.4
WARNING - Quench   80043  did not converge
Qu      80043 E=   603192.9483288981 steps=10000 RMS= 0.16995     Markov E=    -401.0471972     t=   315281.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80044  did not converge
Qu      80044 E=  1034703.1782930860 steps= 9135 RMS= 0.10552E-01 Markov E=    -401.0471972     t=   315333.1
Qu      80045 E=     -393.9592410563 steps=  505 RMS= 0.94299E-03 Markov E=    -401.0471972     t=   315334.8
Qu      80046 E=     -391.8514673412 steps=  589 RMS= 0.55171E-03 Markov E=    -401.0471972     t=   315337.0
WARNING - Quench   80047  did not converge
Qu      80047 E=   969202.3253150376 steps=10000 RMS= 0.55473E-01 Markov E=    -401.0471972     t=   315393.6
Qu      80048 E=     -392.5328808905 steps=  782 RMS= 0.45697E-03 Markov E=    -401.0471972     t=   315396.8
Qu      80049 E=     -378.8270504790 steps=  603 RMS= 0.85309E-03 Markov E=    -401.0471972     t=   315399.1
Qu      80050 E=     -401.0471854921 steps=  591 RMS= 0.93616E-03 Markov E=    -401.0471972     t=   315401.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80051  did not converge
Qu      80051 E=     -396.0022966737 steps=  989 RMS= 0.63409E-02 Markov E=    -401.0471855     t=   315405.8
Qu      80052 E=     -394.4015018874 steps=  737 RMS= 0.63511E-03 Markov E=    -401.0471855     t=   315408.9
Qu      80053 E=     -391.1662757346 steps=  764 RMS= 0.90384E-03 Markov E=    -401.0471855     t=   315412.0
Qu      80054 E=     -401.0472058897 steps=  541 RMS= 0.94636E-03 Markov E=    -401.0471855     t=   315414.0
Qu      80055 E=     -385.7041714712 steps=  648 RMS= 0.86264E-03 Markov E=    -401.0472059     t=   315416.5
Qu      80056 E=     -401.0954109807 steps=  427 RMS= 0.98683E-03 Markov E=    -401.0472059     t=   315417.9
Qu      80057 E=     3266.0734647347 steps=  651 RMS= 0.51454E-03 Markov E=    -401.0954110     t=   315420.5
Qu      80058 E=     -395.7735861857 steps=  422 RMS= 0.75043E-03 Markov E=    -401.0954110     t=   315421.8
Qu      80059 E=     -401.0954023483 steps=  397 RMS= 0.93417E-03 Markov E=    -401.0954110     t=   315423.0
Qu      80060 E=     -401.0954256638 steps=  524 RMS= 0.87115E-03 Markov E=    -401.0954023     t=   315424.9
Qu      80061 E=     -380.4565085128 steps=  620 RMS= 0.99106E-03 Markov E=    -401.0954257     t=   315427.3
Qu      80062 E=     -401.2841420921 steps=  611 RMS= 0.97180E-03 Markov E=    -401.0954257     t=   315429.6
Qu      80063 E=     -401.2841522769 steps=  467 RMS= 0.81497E-03 Markov E=    -401.2841421     t=   315431.2
WARNING - Quench   80064  did not converge
Qu      80064 E=  1014874.1895453870 steps=10000 RMS= 0.32527     Markov E=    -401.2841523     t=   315488.1
Qu      80065 E=     -396.3927225910 steps=  528 RMS= 0.84506E-03 Markov E=    -401.2841523     t=   315489.9
Qu      80066 E=     -394.6932133978 steps=  685 RMS= 0.89976E-03 Markov E=    -401.2841523     t=   315492.6
Qu      80067 E=     -394.9219338188 steps=  420 RMS= 0.79873E-03 Markov E=    -401.2841523     t=   315493.9
Qu      80068 E=     -388.4370435153 steps=  424 RMS= 0.98218E-03 Markov E=    -401.2841523     t=   315495.2
Qu      80069 E=     -386.7838390339 steps=  488 RMS= 0.93092E-03 Markov E=    -401.2841523     t=   315496.8
Qu      80070 E=     -398.9783772162 steps=  897 RMS= 0.89557E-03 Markov E=    -401.2841523     t=   315500.6
Qu      80071 E=     -401.2841581008 steps=  764 RMS= 0.99624E-03 Markov E=    -401.2841523     t=   315503.8
Qu      80072 E=     -401.2841266547 steps=  428 RMS= 0.87374E-03 Markov E=    -401.2841581     t=   315505.2
Qu      80073 E=     -394.2573219219 steps=  424 RMS= 0.98575E-03 Markov E=    -401.2841267     t=   315506.5
Qu      80074 E=     -401.2842379579 steps=  679 RMS= 0.91397E-03 Markov E=    -401.2841267     t=   315509.2
Qu      80075 E=     -400.7037133121 steps=  615 RMS= 0.75119E-03 Markov E=    -401.2842380     t=   315511.5
Qu      80076 E=     -392.7611000503 steps=  832 RMS= 0.93719E-03 Markov E=    -400.7037133     t=   315515.0
Qu      80077 E=     -396.3912422743 steps=  434 RMS= 0.93620E-03 Markov E=    -400.7037133     t=   315516.3
Qu      80078 E=     -381.9297432362 steps=  789 RMS= 0.98818E-03 Markov E=    -400.7037133     t=   315519.6
Qu      80079 E=     -378.9350537192 steps=  674 RMS= 0.95207E-03 Markov E=    -400.7037133     t=   315522.1
Qu      80080 E=     -400.7037230390 steps=  386 RMS= 0.94215E-03 Markov E=    -400.7037133     t=   315523.3
Qu      80081 E=     -380.6060979649 steps=  503 RMS= 0.94710E-03 Markov E=    -400.7037230     t=   315525.0
Qu      80082 E=     -390.9330076275 steps=  561 RMS= 0.82680E-03 Markov E=    -400.7037230     t=   315527.1
Qu      80083 E=     -400.7037023247 steps=  465 RMS= 0.97797E-03 Markov E=    -400.7037230     t=   315528.6
Qu      80084 E=     -380.6177868538 steps=  864 RMS= 0.82797E-03 Markov E=    -400.7037023     t=   315532.3
Qu      80085 E=     3275.0383316215 steps=  693 RMS= 0.99323E-03 Markov E=    -400.7037023     t=   315535.1
Qu      80086 E=     -390.1307444117 steps=  378 RMS= 0.91800E-03 Markov E=    -400.7037023     t=   315536.2
Qu      80087 E=     -400.9341792727 steps=  724 RMS= 0.94938E-03 Markov E=    -400.7037023     t=   315539.1
Qu      80088 E=     -400.9340932265 steps=  503 RMS= 0.99155E-03 Markov E=    -400.9341793     t=   315540.9
Qu      80089 E=     -385.2000286098 steps=  726 RMS= 0.88734E-03 Markov E=    -400.9340932     t=   315543.9
Qu      80090 E=     -389.3866103596 steps=  861 RMS= 0.90461E-03 Markov E=    -400.9340932     t=   315547.6
Qu      80091 E=     -375.5822326438 steps= 1118 RMS= 0.85579E-03 Markov E=    -400.9340932     t=   315552.5
Qu      80092 E=     -392.8782511573 steps=  571 RMS= 0.95136E-03 Markov E=    -400.9340932     t=   315554.7
WARNING - Quench   80093  did not converge
Qu      80093 E=   416777.7278883812 steps=10000 RMS= 0.12113E-01 Markov E=    -400.9340932     t=   315610.5
Qu      80094 E=     -389.8904282390 steps=  776 RMS= 0.83781E-03 Markov E=    -400.9340932     t=   315613.7
Qu      80095 E=     -401.7627752361 steps=  610 RMS= 0.63887E-03 Markov E=    -400.9340932     t=   315616.0
Qu      80096 E=     -387.0190846431 steps=  713 RMS= 0.87747E-03 Markov E=    -401.7627752     t=   315618.9
Qu      80097 E=     -401.7627776973 steps=  303 RMS= 0.94728E-03 Markov E=    -401.7627752     t=   315619.7
Qu      80098 E=     -401.7627798527 steps=  589 RMS= 0.96286E-03 Markov E=    -401.7627777     t=   315621.9
Qu      80099 E=     -401.7627741626 steps=  611 RMS= 0.97238E-03 Markov E=    -401.7627799     t=   315624.2
Qu      80100 E=     -401.7627771225 steps=  431 RMS= 0.87513E-03 Markov E=    -401.7627742     t=   315625.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      80101 E=     -401.7570932265 steps=  456 RMS= 0.95476E-03 Markov E=    -401.7627771     t=   315627.1
Qu      80102 E=   149506.8876361867 steps= 4048 RMS= 0.74252E-03 Markov E=    -401.7570932     t=   315649.1
Qu      80103 E=     -394.0515909009 steps=  489 RMS= 0.97349E-03 Markov E=    -401.7570932     t=   315650.7
Qu      80104 E=     -395.0106882493 steps=  461 RMS= 0.98601E-03 Markov E=    -401.7570932     t=   315652.2
Qu      80105 E=     -401.7570961622 steps=  434 RMS= 0.81080E-03 Markov E=    -401.7570932     t=   315653.6
Qu      80106 E=     -376.8108466869 steps=  967 RMS= 0.71975E-03 Markov E=    -401.7570962     t=   315657.7
Qu      80107 E=     -401.7570870969 steps=  313 RMS= 0.97200E-03 Markov E=    -401.7570962     t=   315658.5
Qu      80108 E=     -400.6877070006 steps=  504 RMS= 0.99722E-03 Markov E=    -401.7570871     t=   315660.3
Qu      80109 E=     -396.8592061755 steps=  592 RMS= 0.79819E-03 Markov E=    -401.7570871     t=   315662.5
Qu      80110 E=     -401.7570829712 steps=  501 RMS= 0.92734E-03 Markov E=    -401.7570871     t=   315664.2
Qu      80111 E=     -401.7570869211 steps=  370 RMS= 0.81829E-03 Markov E=    -401.7570830     t=   315665.3
Qu      80112 E=     -391.9837702570 steps=  487 RMS= 0.99153E-03 Markov E=    -401.7570869     t=   315666.9
Qu      80113 E=     -374.4869903280 steps=  682 RMS= 0.78848E-03 Markov E=    -401.7570869     t=   315669.5
Qu      80114 E=     -387.5940043936 steps=  768 RMS= 0.65431E-03 Markov E=    -401.7570869     t=   315672.6
Qu      80115 E=     -401.7570840078 steps=  372 RMS= 0.90124E-03 Markov E=    -401.7570869     t=   315673.7
Qu      80116 E=     -391.7921153463 steps=  792 RMS= 0.87346E-03 Markov E=    -401.7570840     t=   315676.9
Qu      80117 E=     -396.8591693966 steps=  507 RMS= 0.71912E-03 Markov E=    -401.7570840     t=   315678.7
Qu      80118 E=     -401.7570909746 steps=  667 RMS= 0.99481E-03 Markov E=    -401.7570840     t=   315681.3
Qu      80119 E=     -399.5001325460 steps=  540 RMS= 0.99507E-03 Markov E=    -401.7570910     t=   315683.2
Qu      80120 E=     -400.6874507407 steps=  411 RMS= 0.97946E-03 Markov E=    -399.5001325     t=   315684.4
Qu      80121 E=     -400.6874525953 steps=  432 RMS= 0.92538E-03 Markov E=    -400.6874507     t=   315685.8
Qu      80122 E=     -400.6879433386 steps=  529 RMS= 0.88420E-03 Markov E=    -400.6874526     t=   315687.7
Qu      80123 E=     -390.6837189467 steps=  740 RMS= 0.88505E-03 Markov E=    -400.6879433     t=   315690.7
Qu      80124 E=     -401.7570887600 steps=  356 RMS= 0.82191E-03 Markov E=    -400.6879433     t=   315691.7
Qu      80125 E=     -400.6874611109 steps=  385 RMS= 0.76972E-03 Markov E=    -401.7570888     t=   315692.9
Qu      80126 E=     -400.6874293552 steps=  366 RMS= 0.95892E-03 Markov E=    -401.7570888     t=   315693.9
Qu      80127 E=     -378.1209601896 steps=  679 RMS= 0.84595E-03 Markov E=    -400.6874294     t=   315696.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80128  did not converge
Qu      80128 E=   429910.2912729571 steps= 6042 RMS= 0.52062E-02 Markov E=    -400.6874294     t=   315729.6
Qu      80129 E=     -400.6874461401 steps=  424 RMS= 0.98823E-03 Markov E=    -400.6874294     t=   315730.9
Qu      80130 E=     -391.8020938397 steps=  809 RMS= 0.69379E-03 Markov E=    -400.6874461     t=   315734.2
Qu      80131 E=     -400.6874296133 steps=  296 RMS= 0.93824E-03 Markov E=    -400.6874461     t=   315735.0
Qu      80132 E=     -391.6158854983 steps=  793 RMS= 0.76518E-03 Markov E=    -400.6874296     t=   315738.3
Qu      80133 E=     -388.7925120389 steps=  716 RMS= 0.98707E-03 Markov E=    -400.6874296     t=   315741.2
Qu      80134 E=     -391.7615023025 steps=  653 RMS= 0.93881E-03 Markov E=    -400.6874296     t=   315743.7
Qu      80135 E=     -400.6874452717 steps=  628 RMS= 0.98892E-03 Markov E=    -400.6874296     t=   315746.2
Qu      80136 E=     -400.6874561988 steps=  558 RMS= 0.96688E-03 Markov E=    -400.6874453     t=   315748.2
Qu      80137 E=     -378.7107475025 steps=  514 RMS= 0.79107E-03 Markov E=    -400.6874562     t=   315749.9
Qu      80138 E=     -386.9960464790 steps=  627 RMS= 0.77605E-03 Markov E=    -400.6874562     t=   315752.2
Qu      80139 E=     -401.7571706908 steps=  686 RMS= 0.90433E-03 Markov E=    -400.6874562     t=   315754.9
Qu      80140 E=     -392.2070648395 steps=  565 RMS= 0.81852E-03 Markov E=    -401.7571707     t=   315757.1
Qu      80141 E=     -401.7570962442 steps=  350 RMS= 0.97957E-03 Markov E=    -401.7571707     t=   315758.0
Qu      80142 E=     -400.6874553425 steps=  431 RMS= 0.91248E-03 Markov E=    -401.7570962     t=   315759.4
Qu      80143 E=     -400.6874680848 steps=  827 RMS= 0.82701E-03 Markov E=    -400.6874553     t=   315762.9
Qu      80144 E=     -400.3791825787 steps=  594 RMS= 0.88617E-03 Markov E=    -400.6874681     t=   315765.1
Qu      80145 E=     -390.9868210290 steps=  749 RMS= 0.57645E-03 Markov E=    -400.3791826     t=   315768.1
Qu      80146 E=     -378.2922951212 steps=  943 RMS= 0.78366E-03 Markov E=    -400.3791826     t=   315772.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80147  did not converge
Qu      80147 E=   429910.6143899353 steps= 6695 RMS= 0.28196E-02 Markov E=    -400.3791826     t=   315809.3
Qu      80148 E=     -386.3320674114 steps=  626 RMS= 0.99919E-03 Markov E=    -400.3791826     t=   315811.6
Qu      80149 E=   149508.7297505751 steps= 4434 RMS= 0.94684E-03 Markov E=    -400.3791826     t=   315835.9
Qu      80150 E=     -393.8280746599 steps=  668 RMS= 0.99872E-03 Markov E=    -400.3791826     t=   315838.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
WARNING - Quench   80151  did not converge
Qu      80151 E=   970956.8534858862 steps=10000 RMS=  2.3335     Markov E=    -400.3791826     t=   315894.5
Qu      80152 E=     -393.4490078509 steps=  731 RMS= 0.94420E-03 Markov E=    -400.3791826     t=   315897.6
Qu      80153 E=     -379.5206711200 steps= 1407 RMS= 0.96084E-03 Markov E=    -400.3791826     t=   315904.2
Qu      80154 E=     -391.8085104011 steps=  941 RMS= 0.99433E-03 Markov E=    -400.3791826     t=   315908.2
Qu      80155 E=     -388.3094317164 steps=  468 RMS= 0.89245E-03 Markov E=    -400.3791826     t=   315909.7
Qu      80156 E=     -394.9154728453 steps=  789 RMS= 0.76361E-03 Markov E=    -400.3791826     t=   315912.9
Qu      80157 E=     -393.6069089250 steps=  486 RMS= 0.91510E-03 Markov E=    -400.3791826     t=   315914.5
Qu      80158 E=     -389.8860051438 steps=  726 RMS= 0.96247E-03 Markov E=    -393.6069089     t=   315917.6
Qu      80159 E=     -373.0622772772 steps=  609 RMS= 0.86062E-03 Markov E=    -393.6069089     t=   315919.8
WARNING - Quench   80160  did not converge
Qu      80160 E=  1070596.5828044460 steps=10000 RMS=  3.6161     Markov E=    -393.6069089     t=   315976.2
Qu      80161 E=     -389.5972077390 steps=  595 RMS= 0.96661E-03 Markov E=    -393.6069089     t=   315978.3
Qu      80162 E=     -393.5637873246 steps=  487 RMS= 0.99088E-03 Markov E=    -393.6069089     t=   315980.0
Qu      80163 E=     -394.4232991420 steps=  546 RMS= 0.84636E-03 Markov E=    -393.5637873     t=   315981.9
Qu      80164 E=     -395.5395119597 steps=  520 RMS= 0.84609E-03 Markov E=    -394.4232991     t=   315983.7
Qu      80165 E=     -387.0826181466 steps=  725 RMS= 0.81167E-03 Markov E=    -395.5395120     t=   315986.6
Qu      80166 E=     -385.8576915109 steps=  675 RMS= 0.78668E-03 Markov E=    -395.5395120     t=   315989.3
Qu      80167 E=     -394.9617221412 steps=  350 RMS= 0.89859E-03 Markov E=    -395.5395120     t=   315990.3
Qu      80168 E=     -395.5394213739 steps=  466 RMS= 0.84888E-03 Markov E=    -395.5395120     t=   315991.8
Qu      80169 E=     -394.3858963210 steps=  483 RMS= 0.76903E-03 Markov E=    -395.5394214     t=   315993.5
Qu      80170 E=     -388.3363601588 steps=  844 RMS= 0.64979E-03 Markov E=    -395.5394214     t=   315997.1
Qu      80171 E=     -395.5394189903 steps=  343 RMS= 0.97502E-03 Markov E=    -395.5394214     t=   315998.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80172  did not converge
Qu      80172 E=     -381.2509742782 steps=  989 RMS= 0.14794E-01 Markov E=    -395.5394190     t=   316002.5
Qu      80173 E=     -392.2528843255 steps=  828 RMS= 0.87520E-03 Markov E=    -395.5394190     t=   316005.9
Qu      80174 E=     -384.7894264155 steps=  666 RMS= 0.87635E-03 Markov E=    -395.5394190     t=   316008.4
Qu      80175 E=     -391.2059537051 steps=  476 RMS= 0.93271E-03 Markov E=    -395.5394190     t=   316010.0
Qu      80176 E=     -394.9617351044 steps=  439 RMS= 0.79468E-03 Markov E=    -395.5394190     t=   316011.4
Qu      80177 E=     -395.5394316379 steps=  403 RMS= 0.98121E-03 Markov E=    -395.5394190     t=   316012.6
Qu      80178 E=     -395.0243684216 steps=  705 RMS= 0.75981E-03 Markov E=    -395.5394316     t=   316015.4
Qu      80179 E=     -393.9591672514 steps=  434 RMS= 0.76248E-03 Markov E=    -395.5394316     t=   316016.8
Qu      80180 E=     -389.0602784832 steps=  919 RMS= 0.73332E-03 Markov E=    -395.5394316     t=   316020.7
Qu      80181 E=     -384.5306810794 steps=  504 RMS= 0.95048E-03 Markov E=    -395.5394316     t=   316022.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80182  did not converge
Qu      80182 E=     -384.0605004740 steps=  993 RMS= 0.66067E-02 Markov E=    -395.5394316     t=   316026.7
Qu      80183 E=     -394.9606714696 steps=  629 RMS= 0.81276E-03 Markov E=    -395.5394316     t=   316029.2
Qu      80184 E=     -384.3126124081 steps=  689 RMS= 0.90258E-03 Markov E=    -395.5394316     t=   316032.0
Qu      80185 E=     -389.6201663306 steps=  767 RMS= 0.76617E-03 Markov E=    -395.5394316     t=   316035.1
Qu      80186 E=     -396.1184799775 steps=  388 RMS= 0.90740E-03 Markov E=    -395.5394316     t=   316036.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80187  did not converge
Qu      80187 E=   416712.4705083278 steps= 9255 RMS= 0.44346E-02 Markov E=    -396.1184800     t=   316087.9
Qu      80188 E=     -391.4336401240 steps=  519 RMS= 0.92139E-03 Markov E=    -396.1184800     t=   316089.7
Qu      80189 E=     -393.4067435424 steps=  757 RMS= 0.98313E-03 Markov E=    -396.1184800     t=   316092.8
Qu      80190 E=     -386.4333021491 steps=  703 RMS= 0.97270E-03 Markov E=    -393.4067435     t=   316095.6
Qu      80191 E=     -394.3769976423 steps=  340 RMS= 0.94765E-03 Markov E=    -393.4067435     t=   316096.6
Qu      80192 E=     -384.4575156391 steps=  827 RMS= 0.79491E-03 Markov E=    -394.3769976     t=   316100.1
Qu      80193 E=     -385.4276047036 steps=  743 RMS= 0.79901E-03 Markov E=    -394.3769976     t=   316103.2
Qu      80194 E=     -374.7077725487 steps=  745 RMS= 0.76907E-03 Markov E=    -394.3769976     t=   316106.2
Qu      80195 E=     -394.2223088056 steps=  466 RMS= 0.99190E-03 Markov E=    -394.3769976     t=   316107.7
Qu      80196 E=     -389.0753343234 steps=  723 RMS= 0.87164E-03 Markov E=    -394.2223088     t=   316110.7
Qu      80197 E=     -367.6413052019 steps=  776 RMS= 0.95345E-03 Markov E=    -394.2223088     t=   316113.6
Qu      80198 E=     -393.4369225288 steps=  404 RMS= 0.83235E-03 Markov E=    -394.2223088     t=   316114.8
Qu      80199 E=     -386.7962612453 steps=  839 RMS= 0.93011E-03 Markov E=    -393.4369225     t=   316118.4
Qu      80200 E=     -387.1284542298 steps=  750 RMS= 0.83363E-03 Markov E=    -393.4369225     t=   316121.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      80201 E=     -387.1264677725 steps=  483 RMS= 0.77987E-03 Markov E=    -393.4369225     t=   316123.2
Qu      80202 E=     -392.1709018576 steps=  662 RMS= 0.83664E-03 Markov E=    -393.4369225     t=   316125.8
Qu      80203 E=     -389.5697764238 steps=  427 RMS= 0.83745E-03 Markov E=    -393.4369225     t=   316127.2
Qu      80204 E=     -391.7577088228 steps=  799 RMS= 0.82977E-03 Markov E=    -393.4369225     t=   316130.5
Qu      80205 E=     -374.0277020072 steps=  544 RMS= 0.92443E-03 Markov E=    -391.7577088     t=   316132.3
Qu      80206 E=     -366.1200665468 steps=  887 RMS= 0.77708E-03 Markov E=    -391.7577088     t=   316136.0
Qu      80207 E=     -393.4369319282 steps=  504 RMS= 0.75285E-03 Markov E=    -391.7577088     t=   316137.8
Qu      80208 E=     -387.6638590330 steps=  624 RMS= 0.97976E-03 Markov E=    -393.4369319     t=   316140.2
Qu      80209 E=     -387.0065175768 steps=  645 RMS= 0.80893E-03 Markov E=    -393.4369319     t=   316142.7
Qu      80210 E=     -387.4937971652 steps=  715 RMS= 0.87077E-03 Markov E=    -393.4369319     t=   316145.7
Qu      80211 E=     -390.2696702735 steps=  436 RMS= 0.96612E-03 Markov E=    -393.4369319     t=   316147.0
Qu      80212 E=     -386.6087779762 steps=  495 RMS= 0.96691E-03 Markov E=    -393.4369319     t=   316148.7
Qu      80213 E=     -395.4007600924 steps=  602 RMS= 0.91863E-03 Markov E=    -393.4369319     t=   316151.0
Qu      80214 E=     -395.3041726232 steps=  815 RMS= 0.94974E-03 Markov E=    -395.4007601     t=   316154.2
Qu      80215 E=     -391.1118275547 steps=  754 RMS= 0.78949E-03 Markov E=    -395.3041726     t=   316157.3
Qu      80216 E=     -394.7796426530 steps=  797 RMS= 0.92946E-03 Markov E=    -395.3041726     t=   316160.6
Qu      80217 E=     -394.7869859886 steps=  795 RMS= 0.87829E-03 Markov E=    -394.7796427     t=   316163.9
Qu      80218 E=     -397.9051370024 steps=  771 RMS= 0.99040E-03 Markov E=    -394.7869860     t=   316167.1
Qu      80219 E=     -397.4257282242 steps=  519 RMS= 0.95829E-03 Markov E=    -397.9051370     t=   316168.9
Qu      80220 E=     -400.8500358533 steps=  814 RMS= 0.95254E-03 Markov E=    -397.4257282     t=   316172.3
Qu      80221 E=     -395.8442250014 steps=  606 RMS= 0.99269E-03 Markov E=    -400.8500359     t=   316174.7
Qu      80222 E=     -402.9167960705 steps=  304 RMS= 0.90908E-03 Markov E=    -400.8500359     t=   316175.5
Qu      80223 E=     -376.1096153070 steps=  831 RMS= 0.70999E-03 Markov E=    -402.9167961     t=   316179.2
Qu      80224 E=     -401.9697834370 steps=  412 RMS= 0.93783E-03 Markov E=    -402.9167961     t=   316180.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80225  did not converge
Qu      80225 E=   429916.1346425158 steps= 5848 RMS= 0.91692E-02 Markov E=    -401.9697834     t=   316212.9
Qu      80226 E=     -392.2391103753 steps=  648 RMS= 0.86719E-03 Markov E=    -401.9697834     t=   316215.4
Qu      80227 E=   147705.8751829953 steps= 6124 RMS= 0.98603E-03 Markov E=    -401.9697834     t=   316249.9
Qu      80228 E=     -399.1833178822 steps= 1207 RMS= 0.88465E-03 Markov E=    -401.9697834     t=   316255.2
Qu      80229 E=     -401.9732962383 steps=  679 RMS= 0.95098E-03 Markov E=    -401.9697834     t=   316257.9
Qu      80230 E=     -401.6792605000 steps=  635 RMS= 0.86119E-03 Markov E=    -401.9732962     t=   316260.4
Qu      80231 E=     -383.7485989847 steps=  711 RMS= 0.93457E-03 Markov E=    -401.6792605     t=   316263.3
Qu      80232 E=     -386.9904249680 steps=  791 RMS= 0.91960E-03 Markov E=    -401.6792605     t=   316266.6
Qu      80233 E=     -391.6831517963 steps=  679 RMS= 0.95546E-03 Markov E=    -401.6792605     t=   316269.4
Qu      80234 E=     -393.9056626772 steps=  726 RMS= 0.97244E-03 Markov E=    -401.6792605     t=   316272.4
Qu      80235 E=     -391.4675871958 steps=  558 RMS= 0.52604E-03 Markov E=    -401.6792605     t=   316274.4
Qu      80236 E=     -389.8869565033 steps=  566 RMS= 0.80697E-03 Markov E=    -401.6792605     t=   316276.5
Qu      80237 E=     -386.6718459906 steps=  849 RMS= 0.63456E-03 Markov E=    -401.6792605     t=   316280.2
Qu      80238 E=     -402.1199233008 steps=  683 RMS= 0.82286E-03 Markov E=    -401.6792605     t=   316283.0
Qu      80239 E=     -393.3850240212 steps=  640 RMS= 0.97034E-03 Markov E=    -402.1199233     t=   316285.4
Qu      80240 E=     -402.1199280115 steps=  597 RMS= 0.94041E-03 Markov E=    -402.1199233     t=   316287.6
Qu      80241 E=     -391.5856444858 steps=  580 RMS= 0.85479E-03 Markov E=    -402.1199280     t=   316289.8
Qu      80242 E=     -370.7482494970 steps=  903 RMS= 0.95377E-03 Markov E=    -402.1199280     t=   316293.8
Qu      80243 E=     -393.3440207630 steps=  461 RMS= 0.96908E-03 Markov E=    -402.1199280     t=   316295.3
Qu      80244 E=     -374.2845065908 steps=  757 RMS= 0.92726E-03 Markov E=    -402.1199280     t=   316298.3
Qu      80245 E=     -385.5192221774 steps=  511 RMS= 0.96533E-03 Markov E=    -402.1199280     t=   316300.1
Qu      80246 E=     -402.1199158226 steps=  391 RMS= 0.91623E-03 Markov E=    -402.1199280     t=   316301.3
Qu      80247 E=     -394.7568856456 steps=  892 RMS= 0.84100E-03 Markov E=    -402.1199158     t=   316305.1
Qu      80248 E=     -386.8930849584 steps=  448 RMS= 0.89752E-03 Markov E=    -402.1199158     t=   316306.5
Qu      80249 E=     -370.4825522619 steps=  639 RMS= 0.91923E-03 Markov E=    -402.1199158     t=   316308.9
Qu      80250 E=     -381.3734329492 steps=  860 RMS= 0.90626E-03 Markov E=    -402.1199158     t=   316312.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      80251 E=     -393.9286985460 steps=  487 RMS= 0.67260E-03 Markov E=    -402.1199158     t=   316314.2
Qu      80252 E=     -402.1199396478 steps=  577 RMS= 0.92387E-03 Markov E=    -402.1199158     t=   316316.4
Qu      80253 E=     2100.7049962288 steps=  450 RMS= 0.86630E-03 Markov E=    -402.1199396     t=   316317.8
Qu      80254 E=     -370.5621318720 steps= 1048 RMS= 0.81551E-03 Markov E=    -402.1199396     t=   316322.3
Qu      80255 E=     -393.8708443511 steps=  434 RMS= 0.98827E-03 Markov E=    -402.1199396     t=   316323.6
Qu      80256 E=     -377.6887517641 steps=  589 RMS= 0.74294E-03 Markov E=    -402.1199396     t=   316325.8
Qu      80257 E=     -383.0074281025 steps=  888 RMS= 0.79667E-03 Markov E=    -402.1199396     t=   316329.6
Qu      80258 E=     -393.9057235190 steps=  773 RMS= 0.56664E-03 Markov E=    -402.1199396     t=   316332.8
Qu      80259 E=     -398.1991050506 steps= 1139 RMS= 0.82186E-03 Markov E=    -402.1199396     t=   316338.0
Qu      80260 E=     -395.3433798247 steps=  561 RMS= 0.93522E-03 Markov E=    -402.1199396     t=   316340.1
Qu      80261 E=     -402.1199325332 steps=  547 RMS= 0.94317E-03 Markov E=    -402.1199396     t=   316342.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80262  did not converge
Qu      80262 E=   606555.6349209422 steps= 7465 RMS= 0.75515E-02 Markov E=    -402.1199325     t=   316384.8
Qu      80263 E=     -397.4342709522 steps=  656 RMS= 0.88953E-03 Markov E=    -402.1199325     t=   316387.3
Qu      80264 E=     -391.3570828483 steps=  584 RMS= 0.99780E-03 Markov E=    -402.1199325     t=   316389.4
Qu      80265 E=     -371.6463947538 steps=  964 RMS= 0.91941E-03 Markov E=    -402.1199325     t=   316393.6
Qu      80266 E=     -401.4835139902 steps=  488 RMS= 0.89254E-03 Markov E=    -402.1199325     t=   316395.3
Qu      80267 E=     -389.8129593026 steps=  774 RMS= 0.91516E-03 Markov E=    -402.1199325     t=   316398.5
Qu      80268 E=     -402.1199161119 steps=  423 RMS= 0.99036E-03 Markov E=    -402.1199325     t=   316399.9
Qu      80269 E=     -402.1199270640 steps=  573 RMS= 0.72735E-03 Markov E=    -402.1199161     t=   316402.0
Qu      80270 E=     -386.6681486734 steps=  630 RMS= 0.88353E-03 Markov E=    -402.1199271     t=   316404.5
Qu      80271 E=     -386.1746409282 steps=  762 RMS= 0.86669E-03 Markov E=    -402.1199271     t=   316407.6
Qu      80272 E=     -382.1138388087 steps=  701 RMS= 0.85411E-03 Markov E=    -402.1199271     t=   316410.3
WARNING - Quench   80273  did not converge
Qu      80273 E=  1771303.6781534300 steps=10000 RMS=  2.2612     Markov E=    -402.1199271     t=   316466.1
Qu      80274 E=     -359.0866063520 steps= 1073 RMS= 0.98254E-03 Markov E=    -402.1199271     t=   316471.0
Qu      80275 E=     -374.2584229889 steps=  807 RMS= 0.61029E-03 Markov E=    -402.1199271     t=   316474.1
Qu      80276 E=     -389.9521638387 steps=  619 RMS= 0.71836E-03 Markov E=    -402.1199271     t=   316476.5
Qu      80277 E=     -390.2281112150 steps=  702 RMS= 0.89248E-03 Markov E=    -402.1199271     t=   316479.3
Qu      80278 E=     -402.1199214033 steps=  478 RMS= 0.95652E-03 Markov E=    -402.1199271     t=   316480.9
Qu      80279 E=     -383.5159436611 steps=  604 RMS= 0.90339E-03 Markov E=    -402.1199214     t=   316483.2
Qu      80280 E=     -402.1042051707 steps=  675 RMS= 0.98071E-03 Markov E=    -402.1199214     t=   316485.8
Qu      80281 E=     -383.6697406404 steps=  739 RMS= 0.98661E-03 Markov E=    -402.1042052     t=   316488.8
Qu      80282 E=     -391.7025889185 steps=  736 RMS= 0.86061E-03 Markov E=    -402.1042052     t=   316491.6
Qu      80283 E=     -389.7069611231 steps=  698 RMS= 0.85174E-03 Markov E=    -402.1042052     t=   316494.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80284  did not converge
Qu      80284 E=     -380.7024275408 steps=  993 RMS= 0.78156E-02 Markov E=    -402.1042052     t=   316499.1
Qu      80285 E=     -397.3604150069 steps=  669 RMS= 0.72312E-03 Markov E=    -402.1042052     t=   316501.7
Qu      80286 E=     -390.1985525018 steps=  756 RMS= 0.58001E-03 Markov E=    -402.1042052     t=   316504.8
Qu      80287 E=     -388.1264798437 steps=  563 RMS= 0.83471E-03 Markov E=    -402.1042052     t=   316506.9
Qu      80288 E=     -402.1199083531 steps=  434 RMS= 0.92382E-03 Markov E=    -402.1042052     t=   316508.3
Qu      80289 E=     -395.2652048383 steps=  762 RMS= 0.85258E-03 Markov E=    -402.1199084     t=   316511.3
Qu      80290 E=     -394.2802409088 steps=  716 RMS= 0.96477E-03 Markov E=    -402.1199084     t=   316514.2
Qu      80291 E=     -388.1570309553 steps=  590 RMS= 0.99420E-03 Markov E=    -402.1199084     t=   316516.4
Qu      80292 E=     -402.1198997083 steps=  335 RMS= 0.91973E-03 Markov E=    -402.1199084     t=   316517.3
Qu      80293 E=     -402.1694256444 steps=  593 RMS= 0.83218E-03 Markov E=    -402.1198997     t=   316519.5
Qu      80294 E=     -390.1580174465 steps=  881 RMS= 0.94938E-03 Markov E=    -402.1694256     t=   316523.5
Qu      80295 E=     -386.2953213915 steps=  488 RMS= 0.84072E-03 Markov E=    -402.1694256     t=   316525.1
Qu      80296 E=     -383.0306407344 steps=  590 RMS= 0.73623E-03 Markov E=    -402.1694256     t=   316527.4
WARNING - Quench   80297  did not converge
Qu      80297 E= 16939363.9689612900 steps=10000 RMS=  36.531     Markov E=    -402.1694256     t=   316586.1
Qu      80298 E=     -385.1824907667 steps=  705 RMS= 0.92214E-03 Markov E=    -402.1694256     t=   316588.8
Qu      80299 E=     -401.2609930613 steps=  434 RMS= 0.81708E-03 Markov E=    -402.1694256     t=   316590.2
Qu      80300 E=     -390.2280428371 steps=  635 RMS= 0.88298E-03 Markov E=    -402.1694256     t=   316592.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      80301 E=     -402.1266154191 steps=  314 RMS= 0.84333E-03 Markov E=    -402.1694256     t=   316593.6
Qu      80302 E=     -393.8714879646 steps=  524 RMS= 0.59373E-03 Markov E=    -402.1266154     t=   316595.4
Qu      80303 E=     -382.2496749261 steps=  791 RMS= 0.72933E-03 Markov E=    -402.1266154     t=   316598.8
Qu      80304 E=     -389.7086663582 steps=  564 RMS= 0.83575E-03 Markov E=    -402.1266154     t=   316600.9
Qu      80305 E=     -402.1195778869 steps=  561 RMS= 0.86549E-03 Markov E=    -402.1266154     t=   316603.0
Qu      80306 E=     -402.1199293128 steps=  453 RMS= 0.94752E-03 Markov E=    -402.1195779     t=   316604.5
Qu      80307 E=     -383.5581721902 steps=  770 RMS= 0.85289E-03 Markov E=    -402.1199293     t=   316607.5
Qu      80308 E=     -386.1747817133 steps=  564 RMS= 0.93790E-03 Markov E=    -402.1199293     t=   316609.5
Qu      80309 E=     -402.1199287398 steps=  390 RMS= 0.93498E-03 Markov E=    -402.1199293     t=   316610.7
Qu      80310 E=     -402.1199375973 steps=  534 RMS= 0.74745E-03 Markov E=    -402.1199287     t=   316612.6
Qu      80311 E=     -393.8709532446 steps=  626 RMS= 0.96130E-03 Markov E=    -402.1199376     t=   316615.0
Qu      80312 E=     -384.1842470475 steps=  573 RMS= 0.93928E-03 Markov E=    -402.1199376     t=   316617.2
Qu      80313 E=     -402.1199214456 steps=  439 RMS= 0.89332E-03 Markov E=    -402.1199376     t=   316618.6
Qu      80314 E=     2114.4659971022 steps=  426 RMS= 0.92711E-03 Markov E=    -402.1199214     t=   316619.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80315  did not converge
Qu      80315 E=     -385.0129734049 steps=  978 RMS=  4.6877     Markov E=    -402.1199214     t=   316624.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80316  did not converge
Qu      80316 E=  1771301.5415380080 steps= 9328 RMS= 0.31187E-01 Markov E=    -402.1199214     t=   316677.4
Qu      80317 E=     -390.6818352727 steps=  841 RMS= 0.71916E-03 Markov E=    -402.1199214     t=   316681.1
Qu      80318 E=     -388.4582355226 steps=  720 RMS= 0.96077E-03 Markov E=    -402.1199214     t=   316684.0
Qu      80319 E=     -401.2609759872 steps=  421 RMS= 0.88372E-03 Markov E=    -402.1199214     t=   316685.4
Qu      80320 E=     -398.1991239116 steps= 1192 RMS= 0.69245E-03 Markov E=    -402.1199214     t=   316690.7
Qu      80321 E=     -402.1199314010 steps=  516 RMS= 0.99662E-03 Markov E=    -402.1199214     t=   316692.6
Qu      80322 E=     -387.6776453425 steps=  711 RMS= 0.97604E-03 Markov E=    -402.1199314     t=   316695.6
Qu      80323 E=     -385.4184608003 steps=  679 RMS= 0.81572E-03 Markov E=    -402.1199314     t=   316698.2
Qu      80324 E=     -402.1623024656 steps=  587 RMS= 0.92483E-03 Markov E=    -402.1199314     t=   316700.5
Qu      80325 E=     2953.7938577044 steps=  601 RMS= 0.84473E-03 Markov E=    -402.1623025     t=   316702.8
Qu      80326 E=     -402.1622972415 steps=  445 RMS= 0.94013E-03 Markov E=    -402.1623025     t=   316704.2
Qu      80327 E=     -401.6792504660 steps=  402 RMS= 0.90849E-03 Markov E=    -402.1622972     t=   316705.5
Qu      80328 E=     -395.4285306381 steps=  468 RMS= 0.96503E-03 Markov E=    -401.6792505     t=   316707.1
Qu      80329 E=     -389.8866461183 steps=  574 RMS= 0.93668E-03 Markov E=    -401.6792505     t=   316709.2
Qu      80330 E=     -387.6745978424 steps=  800 RMS= 0.98705E-03 Markov E=    -401.6792505     t=   316712.5
Qu      80331 E=     -397.8797702676 steps=  688 RMS= 0.87208E-03 Markov E=    -401.6792505     t=   316715.4
Qu      80332 E=     -402.1199241266 steps=  741 RMS= 0.61870E-03 Markov E=    -401.6792505     t=   316718.5
Qu      80333 E=     -384.2031748387 steps=  574 RMS= 0.86651E-03 Markov E=    -402.1199241     t=   316720.7
Qu      80334 E=     -402.1622459722 steps=  712 RMS= 0.95935E-03 Markov E=    -402.1199241     t=   316723.6
Qu      80335 E=     -390.6291018400 steps=  611 RMS= 0.79556E-03 Markov E=    -402.1622460     t=   316725.9
Qu      80336 E=     -402.1622765897 steps=  369 RMS= 0.76540E-03 Markov E=    -402.1622460     t=   316727.0
Qu      80337 E=     -402.1622972446 steps=  371 RMS= 0.78888E-03 Markov E=    -402.1622766     t=   316728.0
Qu      80338 E=     -391.4356495201 steps=  638 RMS= 0.95385E-03 Markov E=    -402.1622972     t=   316730.5
Qu      80339 E=     -374.2508615189 steps= 1142 RMS= 0.80581E-03 Markov E=    -402.1622972     t=   316735.3
Qu      80340 E=     -384.0282317032 steps=  525 RMS= 0.82470E-03 Markov E=    -402.1622972     t=   316737.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80341  did not converge
Qu      80341 E=  1070588.0535081920 steps= 6144 RMS= 0.13789E-01 Markov E=    -402.1622972     t=   316772.0
Qu      80342 E=     -381.3662724949 steps=  735 RMS= 0.81859E-03 Markov E=    -402.1622972     t=   316775.0
Qu      80343 E=     -393.1695873712 steps=  822 RMS= 0.84899E-03 Markov E=    -402.1622972     t=   316778.5
Qu      80344 E=     -385.7424061214 steps=  755 RMS= 0.48315E-03 Markov E=    -402.1622972     t=   316781.6
Qu      80345 E=     -399.3822709924 steps=  692 RMS= 0.92528E-03 Markov E=    -402.1622972     t=   316784.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80346  did not converge
Qu      80346 E=   600972.4932423611 steps= 8554 RMS= 0.14194E-01 Markov E=    -402.1622972     t=   316832.6
Qu      80347 E=     -392.3573131132 steps=  819 RMS= 0.84597E-03 Markov E=    -402.1622972     t=   316836.0
Qu      80348 E=     -402.1623051841 steps=  451 RMS= 0.98127E-03 Markov E=    -402.1622972     t=   316837.5
WARNING - Quench   80349  did not converge
Qu      80349 E=  1697932.0876295620 steps=10000 RMS=  3.3392     Markov E=    -402.1623052     t=   316893.4
Qu      80350 E=     -402.1623049272 steps=  483 RMS= 0.98882E-03 Markov E=    -402.1623052     t=   316895.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      80351 E=     -384.3896973862 steps=  862 RMS= 0.79345E-03 Markov E=    -402.1623049     t=   316898.5
Qu      80352 E=     -389.3008768677 steps=  706 RMS= 0.65309E-03 Markov E=    -402.1623049     t=   316901.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80353  did not converge
Qu      80353 E=   429773.3734024751 steps= 8725 RMS= 0.17141E-01 Markov E=    -402.1623049     t=   316950.2
Qu      80354 E=     -392.9602470654 steps=  804 RMS= 0.68903E-03 Markov E=    -402.1623049     t=   316953.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80355  did not converge
Qu      80355 E=     -367.8463093904 steps=  998 RMS= 0.17906E-01 Markov E=    -402.1623049     t=   316957.7
Qu      80356 E=     -402.1623139647 steps=  618 RMS= 0.76730E-03 Markov E=    -402.1623049     t=   316960.1
Qu      80357 E=     -401.5581434319 steps=  882 RMS= 0.95729E-03 Markov E=    -402.1623140     t=   316964.0
Qu      80358 E=     -392.6597761623 steps=  839 RMS= 0.97899E-03 Markov E=    -401.5581434     t=   316967.6
Qu      80359 E=     -392.7867178515 steps=  779 RMS= 0.95539E-03 Markov E=    -401.5581434     t=   316970.9
Qu      80360 E=     -401.5580992237 steps=  335 RMS= 0.83366E-03 Markov E=    -401.5581434     t=   316971.8
Qu      80361 E=     -401.0349132255 steps=  639 RMS= 0.98739E-03 Markov E=    -401.5580992     t=   316974.2
Qu      80362 E=     -375.8619302961 steps=  764 RMS= 0.90411E-03 Markov E=    -401.5580992     t=   316977.1
WARNING - Quench   80363  did not converge
Qu      80363 E=  1269648.5572523730 steps=10000 RMS=  23.136     Markov E=    -401.5580992     t=   317033.9
Qu      80364 E=     -391.0693094448 steps=  811 RMS= 0.87998E-03 Markov E=    -401.5580992     t=   317037.3
Qu      80365 E=     -378.1976098511 steps=  951 RMS= 0.78755E-03 Markov E=    -401.5580992     t=   317041.1
Qu      80366 E=     -390.2777709777 steps= 1176 RMS= 0.97748E-03 Markov E=    -401.5580992     t=   317046.3
Qu      80367 E=     -382.4909028093 steps=  635 RMS= 0.90424E-03 Markov E=    -401.5580992     t=   317048.8
Qu      80368 E=     -390.4943777184 steps=  757 RMS= 0.64512E-03 Markov E=    -401.5580992     t=   317051.9
Qu      80369 E=     -399.0256980826 steps=  347 RMS= 0.85323E-03 Markov E=    -401.5580992     t=   317052.8
Qu      80370 E=     -395.1985246769 steps=  503 RMS= 0.93072E-03 Markov E=    -401.5580992     t=   317054.5
Qu      80371 E=     -401.5581427846 steps=  480 RMS= 0.73991E-03 Markov E=    -401.5580992     t=   317056.1
Qu      80372 E=     -401.6617453288 steps=  463 RMS= 0.76416E-03 Markov E=    -401.5581428     t=   317057.7
Qu      80373 E=     -386.2345742037 steps=  540 RMS= 0.82497E-03 Markov E=    -401.6617453     t=   317059.6
Qu      80374 E=     -387.1334207892 steps=  974 RMS= 0.98798E-03 Markov E=    -401.6617453     t=   317063.7
Qu      80375 E=     -393.0459040461 steps=  812 RMS= 0.70913E-03 Markov E=    -401.6617453     t=   317067.1
Qu      80376 E=     -402.6008341351 steps=  416 RMS= 0.80917E-03 Markov E=    -401.6617453     t=   317068.3
Qu      80377 E=     -385.7510898419 steps=  792 RMS= 0.89088E-03 Markov E=    -402.6008341     t=   317071.7
Qu      80378 E=     -391.7088627841 steps=  801 RMS= 0.78005E-03 Markov E=    -402.6008341     t=   317075.1
Qu      80379 E=     -388.4402607444 steps= 1085 RMS= 0.96676E-03 Markov E=    -402.6008341     t=   317079.8
Qu      80380 E=     -392.5369934686 steps=  534 RMS= 0.86974E-03 Markov E=    -402.6008341     t=   317081.6
Qu      80381 E=     -385.7110986928 steps=  713 RMS= 0.86916E-03 Markov E=    -402.6008341     t=   317084.5
Qu      80382 E=     -402.6008235083 steps=  381 RMS= 0.92757E-03 Markov E=    -402.6008341     t=   317085.6
Qu      80383 E=     -384.2469839652 steps=  669 RMS= 0.87178E-03 Markov E=    -402.6008235     t=   317088.1
Qu      80384 E=     -384.9146009409 steps=  833 RMS= 0.88182E-03 Markov E=    -402.6008235     t=   317091.4
Qu      80385 E=     -393.6976760189 steps=  705 RMS= 0.92008E-03 Markov E=    -402.6008235     t=   317094.3
Qu      80386 E=     -388.5808517751 steps=  603 RMS= 0.84539E-03 Markov E=    -402.6008235     t=   317096.5
Qu      80387 E=     -393.6688081664 steps=  612 RMS= 0.72519E-03 Markov E=    -402.6008235     t=   317098.9
Qu      80388 E=     -396.3824425844 steps=  731 RMS= 0.86644E-03 Markov E=    -402.6008235     t=   317102.0
Qu      80389 E=     -368.7920872640 steps=  947 RMS= 0.48581E-03 Markov E=    -402.6008235     t=   317106.2
Qu      80390 E=     -402.6008205224 steps=  334 RMS= 0.99258E-03 Markov E=    -402.6008235     t=   317107.1
Qu      80391 E=     -382.4972165409 steps=  579 RMS= 0.91677E-03 Markov E=    -402.6008205     t=   317109.3
Qu      80392 E=     -384.0935069146 steps=  867 RMS= 0.83316E-03 Markov E=    -402.6008205     t=   317112.8
Qu      80393 E=     -392.5682662726 steps=  519 RMS= 0.83626E-03 Markov E=    -402.6008205     t=   317114.6
Qu      80394 E=     -400.3007052536 steps=  487 RMS= 0.98953E-03 Markov E=    -402.6008205     t=   317116.3
Qu      80395 E=     -402.6008372852 steps=  483 RMS= 0.90366E-03 Markov E=    -402.6008205     t=   317117.9
Qu      80396 E=     -402.6008138973 steps=  409 RMS= 0.95425E-03 Markov E=    -402.6008373     t=   317119.2
Qu      80397 E=     -383.8999410400 steps=  609 RMS= 0.99619E-03 Markov E=    -402.6008139     t=   317121.6
Qu      80398 E=     -398.1234589941 steps=  711 RMS= 0.56863E-03 Markov E=    -402.6008139     t=   317124.4
Qu      80399 E=     -395.9917034723 steps=  376 RMS= 0.97972E-03 Markov E=    -402.6008139     t=   317125.5
Qu      80400 E=     -402.6008234642 steps=  379 RMS= 0.90865E-03 Markov E=    -402.6008139     t=   317126.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      80401 E=     -374.6937324834 steps=  798 RMS= 0.93036E-03 Markov E=    -402.6008235     t=   317129.9
Qu      80402 E=     -388.4042905471 steps=  479 RMS= 0.86907E-03 Markov E=    -402.6008235     t=   317131.5
Qu      80403 E=     -384.2612397773 steps=  500 RMS= 0.98199E-03 Markov E=    -402.6008235     t=   317133.2
Qu      80404 E=     -403.3491630612 steps=  651 RMS= 0.88940E-03 Markov E=    -402.6008235     t=   317135.7
Qu      80405 E=     -394.9158973922 steps=  886 RMS= 0.61652E-03 Markov E=    -403.3491631     t=   317139.7
Qu      80406 E=     -386.4822060239 steps=  624 RMS= 0.89605E-03 Markov E=    -403.3491631     t=   317142.1
Qu      80407 E=     -402.6008340545 steps=  444 RMS= 0.99848E-03 Markov E=    -403.3491631     t=   317143.5
Qu      80408 E=     -394.6870673933 steps=  598 RMS= 0.95004E-03 Markov E=    -402.6008341     t=   317145.8
Qu      80409 E=     -402.6008338513 steps=  399 RMS= 0.82202E-03 Markov E=    -402.6008341     t=   317147.0
Qu      80410 E=     -390.6401011867 steps=  836 RMS= 0.97853E-03 Markov E=    -402.6008339     t=   317150.6
Qu      80411 E=     2975.5377678972 steps=  735 RMS= 0.79319E-03 Markov E=    -402.6008339     t=   317153.6
Qu      80412 E=     -395.9340809608 steps=  671 RMS= 0.84947E-03 Markov E=    -402.6008339     t=   317156.3
Qu      80413 E=     -392.2529958453 steps=  771 RMS= 0.74918E-03 Markov E=    -402.6008339     t=   317159.5
Qu      80414 E=     -388.6817051010 steps=  731 RMS= 0.89255E-03 Markov E=    -402.6008339     t=   317162.3
Qu      80415 E=     -402.6008188875 steps=  367 RMS= 0.95257E-03 Markov E=    -402.6008339     t=   317163.4
Qu      80416 E=     -386.1391590234 steps=  697 RMS= 0.81137E-03 Markov E=    -402.6008189     t=   317166.0
WARNING - Quench   80417  did not converge
Qu      80417 E=  1485961.6152903400 steps=10000 RMS=  4.5308     Markov E=    -402.6008189     t=   317221.2
Qu      80418 E=     -402.6012768573 steps=  652 RMS= 0.98246E-03 Markov E=    -402.6008189     t=   317223.7
Qu      80419 E=     -386.4685648153 steps=  850 RMS= 0.65670E-03 Markov E=    -402.6012769     t=   317227.1
Qu      80420 E=     -400.2151027396 steps=  474 RMS= 0.88751E-03 Markov E=    -402.6012769     t=   317228.6
Qu      80421 E=     -388.6193225071 steps=  569 RMS= 0.98624E-03 Markov E=    -402.6012769     t=   317230.6
Qu      80422 E=     -394.2305719273 steps=  473 RMS= 0.99862E-03 Markov E=    -402.6012769     t=   317232.1
Qu      80423 E=   147702.6045066206 steps= 3567 RMS= 0.66824E-03 Markov E=    -402.6012769     t=   317251.1
Qu      80424 E=     -399.9530905995 steps=  414 RMS= 0.69244E-03 Markov E=    -402.6012769     t=   317252.4
Qu      80425 E=     -399.9530943467 steps=  349 RMS= 0.82924E-03 Markov E=    -402.6012769     t=   317253.3
WARNING - Quench   80426  did not converge
Qu      80426 E=   973922.5692271048 steps=10000 RMS=  3.7941     Markov E=    -399.9530943     t=   317308.5
Qu      80427 E=     -402.6037512436 steps=  624 RMS= 0.69656E-03 Markov E=    -399.9530943     t=   317310.8
Qu      80428 E=     -384.9357598315 steps=  543 RMS= 0.95534E-03 Markov E=    -402.6037512     t=   317312.7
Qu      80429 E=     -392.4353159404 steps=  829 RMS= 0.94998E-03 Markov E=    -402.6037512     t=   317316.2
Qu      80430 E=     -402.6008332303 steps=  455 RMS= 0.98772E-03 Markov E=    -402.6037512     t=   317317.7
Qu      80431 E=     -400.3008223030 steps=  589 RMS= 0.96393E-03 Markov E=    -402.6008332     t=   317319.8
Qu      80432 E=     -391.5452644630 steps=  646 RMS= 0.91695E-03 Markov E=    -402.6008332     t=   317322.3
Qu      80433 E=     -394.6336314958 steps=  723 RMS= 0.72910E-03 Markov E=    -402.6008332     t=   317325.1
Qu      80434 E=     -402.6008322551 steps=  460 RMS= 0.84705E-03 Markov E=    -402.6008332     t=   317326.6
Qu      80435 E=     2989.9085437092 steps=  803 RMS= 0.85925E-03 Markov E=    -402.6008323     t=   317330.0
Qu      80436 E=     -391.6263865087 steps=  769 RMS= 0.78249E-03 Markov E=    -402.6008323     t=   317333.2
Qu      80437 E=     -376.0639554312 steps=  691 RMS= 0.93279E-03 Markov E=    -402.6008323     t=   317335.9
Qu      80438 E=     -395.4069389736 steps=  542 RMS= 0.90748E-03 Markov E=    -402.6008323     t=   317337.8
Qu      80439 E=     2984.7441355810 steps=  741 RMS= 0.80387E-03 Markov E=    -402.6008323     t=   317340.8
Qu      80440 E=     -392.5364658463 steps=  687 RMS= 0.76761E-03 Markov E=    -402.6008323     t=   317343.5
Qu      80441 E=     -391.4397868088 steps=  748 RMS= 0.99936E-03 Markov E=    -402.6008323     t=   317346.5
Qu      80442 E=     2976.3525778306 steps=  987 RMS= 0.92690E-03 Markov E=    -402.6008323     t=   317350.8
Qu      80443 E=     -402.6007876642 steps=  368 RMS= 0.93467E-03 Markov E=    -402.6008323     t=   317351.8
Qu      80444 E=     -395.7992076460 steps=  499 RMS= 0.99731E-03 Markov E=    -402.6007877     t=   317353.5
Qu      80445 E=     -402.6008245813 steps=  373 RMS= 0.98710E-03 Markov E=    -402.6007877     t=   317354.5
Qu      80446 E=     -400.2151086126 steps=  729 RMS= 0.82015E-03 Markov E=    -402.6008246     t=   317357.5
Qu      80447 E=     -392.7883322000 steps=  495 RMS= 0.81685E-03 Markov E=    -400.2151086     t=   317359.1
Qu      80448 E=     -400.2150981414 steps=  327 RMS= 0.86404E-03 Markov E=    -400.2151086     t=   317360.0
Qu      80449 E=     -390.7606793765 steps=  663 RMS= 0.66434E-03 Markov E=    -400.2150981     t=   317362.6
Qu      80450 E=     -393.2616189053 steps=  777 RMS= 0.75789E-03 Markov E=    -400.2150981     t=   317365.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      80451 E=     -390.2691674900 steps=  655 RMS= 0.83017E-03 Markov E=    -400.2150981     t=   317368.2
Qu      80452 E=     -380.2065818565 steps=  674 RMS= 0.94435E-03 Markov E=    -400.2150981     t=   317370.8
Qu      80453 E=     -386.3481605021 steps=  545 RMS= 0.88475E-03 Markov E=    -400.2150981     t=   317372.8
Qu      80454 E=     -400.2151038817 steps=  343 RMS= 0.86701E-03 Markov E=    -400.2150981     t=   317373.7
Qu      80455 E=     -400.2151132292 steps=  383 RMS= 0.87335E-03 Markov E=    -400.2151039     t=   317374.8
Qu      80456 E=     -369.1334513143 steps=  594 RMS= 0.98586E-03 Markov E=    -400.2151132     t=   317377.0
Qu      80457 E=     -387.5011152210 steps=  482 RMS= 0.99199E-03 Markov E=    -400.2151132     t=   317378.5
Qu      80458 E=     -391.6100227323 steps=  468 RMS= 0.92926E-03 Markov E=    -400.2151132     t=   317380.0
Qu      80459 E=     -387.1600339389 steps=  639 RMS= 0.88646E-03 Markov E=    -400.2151132     t=   317382.4
Qu      80460 E=     -399.6906528246 steps=  697 RMS= 0.99797E-03 Markov E=    -400.2151132     t=   317385.2
Qu      80461 E=     -392.3597540876 steps=  550 RMS= 0.77713E-03 Markov E=    -400.2151132     t=   317387.1
Qu      80462 E=     -384.8730565471 steps=  487 RMS= 0.82510E-03 Markov E=    -400.2151132     t=   317388.7
Qu      80463 E=     -400.3285597198 steps=  866 RMS= 0.88000E-03 Markov E=    -400.2151132     t=   317392.4
Qu      80464 E=     -397.7819506644 steps=  703 RMS= 0.86472E-03 Markov E=    -400.3285597     t=   317395.2
Qu      80465 E=     -379.6515190240 steps=  797 RMS= 0.75738E-03 Markov E=    -400.3285597     t=   317398.5
Qu      80466 E=     -400.6813858166 steps=  724 RMS= 0.97319E-03 Markov E=    -400.3285597     t=   317401.4
Qu      80467 E=     -383.4813072473 steps=  859 RMS= 0.87740E-03 Markov E=    -400.6813858     t=   317404.9
Qu      80468 E=     -399.8618254898 steps=  363 RMS= 0.88687E-03 Markov E=    -400.6813858     t=   317405.9
Qu      80469 E=     -400.6811948784 steps=  661 RMS= 0.75162E-03 Markov E=    -399.8618255     t=   317408.4
Qu      80470 E=     -400.2001545898 steps=  508 RMS= 0.90239E-03 Markov E=    -400.6811949     t=   317410.2
Qu      80471 E=     -388.6470264892 steps=  562 RMS= 0.95512E-03 Markov E=    -400.6811949     t=   317412.2
Qu      80472 E=     -393.5550164751 steps=  845 RMS= 0.80511E-03 Markov E=    -400.6811949     t=   317415.8
Qu      80473 E=     -383.7906124566 steps=  989 RMS= 0.78317E-03 Markov E=    -400.6811949     t=   317419.9
Qu      80474 E=     -400.6811677599 steps=  410 RMS= 0.83960E-03 Markov E=    -400.6811949     t=   317421.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80475  did not converge
Qu      80475 E=     1566.3717227293 steps=  983 RMS= 0.26494E-01 Markov E=    -400.6811678     t=   317425.5
Qu      80476 E=     -387.7831031300 steps=  853 RMS= 0.78229E-03 Markov E=    -400.6811678     t=   317428.9
Qu      80477 E=     2987.0132568897 steps=  927 RMS= 0.79301E-03 Markov E=    -400.6811678     t=   317432.8
Qu      80478 E=     -380.5680353893 steps=  686 RMS= 0.89974E-03 Markov E=    -400.6811678     t=   317435.6
Qu      80479 E=     -391.1369898709 steps= 1069 RMS= 0.82971E-03 Markov E=    -400.6811678     t=   317440.3
Qu      80480 E=     -388.8086072934 steps=  415 RMS= 0.69578E-03 Markov E=    -400.6811678     t=   317441.6
Qu      80481 E=     -385.8395866933 steps=  882 RMS= 0.99140E-03 Markov E=    -400.6811678     t=   317445.1
Qu      80482 E=     -400.4691103380 steps=  544 RMS= 0.94561E-03 Markov E=    -400.6811678     t=   317447.1
Qu      80483 E=     -372.4466816594 steps=  651 RMS= 0.79497E-03 Markov E=    -400.4691103     t=   317449.6
Qu      80484 E=     -400.3120841339 steps=  466 RMS= 0.98927E-03 Markov E=    -400.4691103     t=   317451.1
Qu      80485 E=     -387.1920336017 steps=  580 RMS= 0.98802E-03 Markov E=    -400.3120841     t=   317453.2
Qu      80486 E=     -400.3120522044 steps=  320 RMS= 0.87865E-03 Markov E=    -400.3120841     t=   317454.0
Qu      80487 E=     -366.4608740094 steps=  660 RMS= 0.84258E-03 Markov E=    -400.3120522     t=   317456.4
Qu      80488 E=     -387.5802052817 steps=  787 RMS= 0.78812E-03 Markov E=    -400.3120522     t=   317459.6
Qu      80489 E=     -369.9113094735 steps=  795 RMS= 0.98409E-03 Markov E=    -400.3120522     t=   317462.8
Qu      80490 E=     -399.7018693084 steps=  902 RMS= 0.88587E-03 Markov E=    -400.3120522     t=   317466.6
Qu      80491 E=     -393.1796642067 steps=  515 RMS= 0.90828E-03 Markov E=    -400.3120522     t=   317468.3
Qu      80492 E=     -400.2296449477 steps=  373 RMS= 0.99215E-03 Markov E=    -400.3120522     t=   317469.3
Qu      80493 E=     -390.4456067916 steps=  680 RMS= 0.76128E-03 Markov E=    -400.2296449     t=   317472.0
Qu      80494 E=     -399.9833177286 steps=  648 RMS= 0.81577E-03 Markov E=    -400.2296449     t=   317474.4
Qu      80495 E=     -400.0445877265 steps=  336 RMS= 0.94588E-03 Markov E=    -399.9833177     t=   317475.4
Qu      80496 E=     2975.9945871710 steps=  731 RMS= 0.92527E-03 Markov E=    -400.0445877     t=   317478.4
Qu      80497 E=     -393.6923603659 steps=  505 RMS= 0.63277E-03 Markov E=    -400.0445877     t=   317480.1
Qu      80498 E=     -395.8709827821 steps=  693 RMS= 0.84510E-03 Markov E=    -400.0445877     t=   317482.9
Qu      80499 E=     -384.3320873992 steps=  710 RMS= 0.94320E-03 Markov E=    -400.0445877     t=   317485.6
Qu      80500 E=     -388.6654467259 steps=  518 RMS= 0.83711E-03 Markov E=    -400.0445877     t=   317487.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      80501 E=     -390.1566584389 steps=  667 RMS= 0.93982E-03 Markov E=    -400.0445877     t=   317490.1
Qu      80502 E=     -400.0445663195 steps=  731 RMS= 0.72702E-03 Markov E=    -400.0445877     t=   317493.0
Qu      80503 E=     -397.7349103097 steps=  608 RMS= 0.85929E-03 Markov E=    -400.0445663     t=   317495.2
Qu      80504 E=     -387.8516942658 steps=  813 RMS= 0.72616E-03 Markov E=    -400.0445663     t=   317498.6
Qu      80505 E=     -399.9833162926 steps=  694 RMS= 0.93360E-03 Markov E=    -400.0445663     t=   317501.3
Qu      80506 E=     -393.7060830825 steps=  547 RMS= 0.93580E-03 Markov E=    -399.9833163     t=   317503.3
Qu      80507 E=     -399.9832903959 steps=  367 RMS= 0.99167E-03 Markov E=    -399.9833163     t=   317504.3
Qu      80508 E=     -399.9833253988 steps=  997 RMS= 0.85154E-03 Markov E=    -399.9832904     t=   317508.7
Qu      80509 E=     -385.7237959932 steps=  519 RMS= 0.89129E-03 Markov E=    -399.9833254     t=   317510.5
Qu      80510 E=     -399.9832969199 steps=  391 RMS= 0.97342E-03 Markov E=    -399.9833254     t=   317511.7
Qu      80511 E=     -385.3017446729 steps=  733 RMS= 0.82521E-03 Markov E=    -399.9832969     t=   317514.6
Qu      80512 E=     -395.8988622178 steps=  375 RMS= 0.83759E-03 Markov E=    -399.9832969     t=   317515.7
Qu      80513 E=     -387.3635402296 steps=  856 RMS= 0.63784E-03 Markov E=    -399.9832969     t=   317519.3
Qu      80514 E=     -389.3866968335 steps=  628 RMS= 0.97113E-03 Markov E=    -399.9832969     t=   317521.6
Qu      80515 E=     -395.8988827315 steps=  551 RMS= 0.98298E-03 Markov E=    -399.9832969     t=   317523.6
Qu      80516 E=     -387.8091202494 steps=  703 RMS= 0.89830E-03 Markov E=    -399.9832969     t=   317526.4
Qu      80517 E=     -399.3369417049 steps=  383 RMS= 0.97994E-03 Markov E=    -399.9832969     t=   317527.5
Qu      80518 E=     -378.5333287641 steps=  660 RMS= 0.83588E-03 Markov E=    -399.9832969     t=   317530.0
Qu      80519 E=     -400.0466968526 steps=  773 RMS= 0.86767E-03 Markov E=    -399.9832969     t=   317533.2
Qu      80520 E=     -400.0446324234 steps=  495 RMS= 0.85066E-03 Markov E=    -400.0466969     t=   317534.9
Qu      80521 E=     -400.0446154778 steps=  345 RMS= 0.81756E-03 Markov E=    -400.0446324     t=   317535.8
Qu      80522 E=     -386.3814189462 steps=  449 RMS= 0.85491E-03 Markov E=    -400.0446155     t=   317537.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80523  did not converge
Qu      80523 E=   419043.2531967447 steps= 6621 RMS= 0.18478E-02 Markov E=    -400.0446155     t=   317573.0
Qu      80524 E=     -385.8413235386 steps=  643 RMS= 0.66830E-03 Markov E=    -400.0446155     t=   317575.4
Qu      80525 E=     -399.9833044844 steps=  580 RMS= 0.90884E-03 Markov E=    -400.0446155     t=   317577.6
Qu      80526 E=     -400.0446290435 steps=  350 RMS= 0.73907E-03 Markov E=    -399.9833045     t=   317578.5
Qu      80527 E=     -392.7852303047 steps=  546 RMS= 0.72236E-03 Markov E=    -400.0446290     t=   317580.5
Qu      80528 E=     -399.9936669451 steps=  953 RMS= 0.85678E-03 Markov E=    -400.0446290     t=   317584.6
Qu      80529 E=     -400.0446154025 steps=  455 RMS= 0.97466E-03 Markov E=    -399.9936669     t=   317586.1
WARNING - Quench   80530  did not converge
Qu      80530 E=   969212.4258583324 steps=10000 RMS=  27.854     Markov E=    -400.0446154     t=   317640.2
Qu      80531 E=     2964.3044136853 steps=  604 RMS= 0.76361E-03 Markov E=    -400.0446154     t=   317642.4
Qu      80532 E=     -400.0508654849 steps=  705 RMS= 0.86678E-03 Markov E=    -400.0446154     t=   317645.2
Qu      80533 E=     -399.9760572626 steps=  557 RMS= 0.98404E-03 Markov E=    -400.0508655     t=   317647.2
Qu      80534 E=     -391.5598234230 steps=  620 RMS= 0.94634E-03 Markov E=    -399.9760573     t=   317649.5
Qu      80535 E=     -399.9832790117 steps=  306 RMS= 0.89408E-03 Markov E=    -399.9760573     t=   317650.3
Qu      80536 E=     -399.9833049656 steps=  706 RMS= 0.92878E-03 Markov E=    -399.9832790     t=   317653.2
Qu      80537 E=     -399.9832458059 steps=  533 RMS= 0.89872E-03 Markov E=    -399.9833050     t=   317655.1
Qu      80538 E=     -384.5424243812 steps=  733 RMS= 0.97192E-03 Markov E=    -399.9832458     t=   317657.8
Qu      80539 E=     -400.1830096782 steps=  751 RMS= 0.99069E-03 Markov E=    -399.9832458     t=   317660.8
Qu      80540 E=     -399.9833140269 steps=  804 RMS= 0.97097E-03 Markov E=    -400.1830097     t=   317664.1
Qu      80541 E=     -399.9833196595 steps=  468 RMS= 0.88774E-03 Markov E=    -399.9833140     t=   317665.6
Qu      80542 E=     -386.9072071267 steps=  700 RMS= 0.73501E-03 Markov E=    -399.9833197     t=   317668.4
Qu      80543 E=     2103.2366442750 steps=  667 RMS= 0.74163E-03 Markov E=    -399.9833197     t=   317670.9
Qu      80544 E=     -399.9833056526 steps=  393 RMS= 0.81821E-03 Markov E=    -399.9833197     t=   317672.0
Qu      80545 E=     -400.0446262874 steps=  610 RMS= 0.88975E-03 Markov E=    -399.9833057     t=   317674.3
Qu      80546 E=     -400.0446246970 steps=  470 RMS= 0.92623E-03 Markov E=    -400.0446263     t=   317675.8
Qu      80547 E=     -400.0445884811 steps=  329 RMS= 0.93782E-03 Markov E=    -400.0446247     t=   317676.7
Qu      80548 E=     -401.7908976326 steps=  678 RMS= 0.90035E-03 Markov E=    -400.0445885     t=   317679.3
Qu      80549 E=     -393.4759963694 steps=  559 RMS= 0.90459E-03 Markov E=    -401.7908976     t=   317681.3
Qu      80550 E=     -384.3110489651 steps=  748 RMS= 0.82720E-03 Markov E=    -401.7908976     t=   317684.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      80551 E=     -385.8656403083 steps=  962 RMS= 0.99511E-03 Markov E=    -401.7908976     t=   317688.4
Qu      80552 E=     -401.7901956872 steps=  453 RMS= 0.93063E-03 Markov E=    -401.7908976     t=   317689.9
Qu      80553 E=     -392.2734236533 steps=  949 RMS= 0.57339E-03 Markov E=    -401.7901957     t=   317693.9
Qu      80554 E=     -391.9606814322 steps=  784 RMS= 0.99486E-03 Markov E=    -401.7901957     t=   317697.0
Qu      80555 E=     -388.6537246808 steps=  755 RMS= 0.77494E-03 Markov E=    -401.7901957     t=   317700.0
Qu      80556 E=     -395.6876623703 steps=  391 RMS= 0.78551E-03 Markov E=    -401.7901957     t=   317701.1
Qu      80557 E=     -401.7901910113 steps=  317 RMS= 0.99784E-03 Markov E=    -401.7901957     t=   317702.0
Qu      80558 E=     -383.5134638842 steps=  688 RMS= 0.99499E-03 Markov E=    -401.7901910     t=   317704.6
Qu      80559 E=     -395.6876972189 steps=  538 RMS= 0.99788E-03 Markov E=    -401.7901910     t=   317706.5
Qu      80560 E=     -400.0626945139 steps=  720 RMS= 0.83151E-03 Markov E=    -401.7901910     t=   317709.4
Qu      80561 E=     -393.2835912058 steps=  617 RMS= 0.84793E-03 Markov E=    -401.7901910     t=   317711.6
Qu      80562 E=     -392.4953978122 steps=  504 RMS= 0.73570E-03 Markov E=    -401.7901910     t=   317713.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80563  did not converge
Qu      80563 E=  1034702.1688496460 steps= 6783 RMS= 0.10213E-01 Markov E=    -401.7901910     t=   317750.5
Qu      80564 E=     -401.7902637130 steps=  527 RMS= 0.97673E-03 Markov E=    -401.7901910     t=   317752.3
Qu      80565 E=     -388.9978139853 steps=  632 RMS= 0.94633E-03 Markov E=    -401.7902637     t=   317754.6
Qu      80566 E=     -392.2699051381 steps=  780 RMS= 0.98517E-03 Markov E=    -401.7902637     t=   317757.8
Qu      80567 E=     -398.5033136013 steps=  579 RMS= 0.83804E-03 Markov E=    -401.7902637     t=   317759.9
Qu      80568 E=     -375.8099002475 steps=  699 RMS= 0.97057E-03 Markov E=    -401.7902637     t=   317762.5
Qu      80569 E=     -393.6641558889 steps=  597 RMS= 0.96505E-03 Markov E=    -401.7902637     t=   317764.6
Qu      80570 E=     -389.3220760297 steps=  526 RMS= 0.85756E-03 Markov E=    -401.7902637     t=   317766.5
Qu      80571 E=     -395.6876497201 steps=  436 RMS= 0.85598E-03 Markov E=    -401.7902637     t=   317767.8
Qu      80572 E=     -400.0626810712 steps=  659 RMS= 0.92671E-03 Markov E=    -401.7902637     t=   317770.4
Qu      80573 E=     -391.7774783124 steps=  545 RMS= 0.76800E-03 Markov E=    -401.7902637     t=   317772.3
Qu      80574 E=     -373.0893065814 steps=  589 RMS= 0.92774E-03 Markov E=    -401.7902637     t=   317774.5
Qu      80575 E=     -398.3527573439 steps=  390 RMS= 0.72670E-03 Markov E=    -401.7902637     t=   317775.7
Qu      80576 E=     -401.7901885311 steps=  507 RMS= 0.86021E-03 Markov E=    -401.7902637     t=   317777.4
Qu      80577 E=     -379.9692141937 steps=  726 RMS= 0.85477E-03 Markov E=    -401.7901885     t=   317780.2
Qu      80578 E=     -400.0626756360 steps=  328 RMS= 0.84598E-03 Markov E=    -401.7901885     t=   317781.1
Qu      80579 E=     -385.9097060145 steps=  588 RMS= 0.86782E-03 Markov E=    -400.0626756     t=   317783.2
Qu      80580 E=     -395.6876797643 steps=  450 RMS= 0.97108E-03 Markov E=    -400.0626756     t=   317784.7
Qu      80581 E=     -380.3693692693 steps=  804 RMS= 0.92414E-03 Markov E=    -400.0626756     t=   317788.0
Qu      80582 E=     -400.0627032199 steps=  668 RMS= 0.74041E-03 Markov E=    -400.0626756     t=   317790.6
Qu      80583 E=   405329.6154266403 steps= 9617 RMS= 0.71041E-03 Markov E=    -400.0627032     t=   317841.9
Qu      80584 E=     -401.7901982357 steps=  398 RMS= 0.95180E-03 Markov E=    -400.0627032     t=   317843.1
Qu      80585 E=     -388.3312687126 steps=  777 RMS= 0.99291E-03 Markov E=    -401.7901982     t=   317846.1
Qu      80586 E=     -396.7559584370 steps=  687 RMS= 0.92729E-03 Markov E=    -401.7901982     t=   317848.8
Qu      80587 E=     -401.7901947814 steps=  783 RMS= 0.98024E-03 Markov E=    -401.7901982     t=   317852.0
Qu      80588 E=     -393.2471906786 steps=  833 RMS= 0.84995E-03 Markov E=    -401.7901948     t=   317855.5
Qu      80589 E=     -385.8186424502 steps=  604 RMS= 0.92928E-03 Markov E=    -401.7901948     t=   317857.8
Qu      80590 E=     -395.6876664133 steps=  481 RMS= 0.75264E-03 Markov E=    -401.7901948     t=   317859.4
Qu      80591 E=     -393.9201203727 steps=  644 RMS= 0.73945E-03 Markov E=    -401.7901948     t=   317861.9
Qu      80592 E=     -395.7791429003 steps=  980 RMS= 0.96514E-03 Markov E=    -401.7901948     t=   317866.1
Qu      80593 E=     -401.7901785730 steps=  544 RMS= 0.93752E-03 Markov E=    -401.7901948     t=   317868.1
Qu      80594 E=     -400.0626543336 steps=  383 RMS= 0.94969E-03 Markov E=    -401.7901786     t=   317869.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80595  did not converge
Qu      80595 E=     -389.8021121096 steps=  988 RMS= 0.88191E-02 Markov E=    -400.0626543     t=   317873.6
Qu      80596 E=     -386.1767398442 steps=  501 RMS= 0.93829E-03 Markov E=    -400.0626543     t=   317875.2
Qu      80597 E=     -400.0626814015 steps=  306 RMS= 0.74620E-03 Markov E=    -400.0626543     t=   317876.0
Qu      80598 E=     -395.7791493891 steps= 1177 RMS= 0.83181E-03 Markov E=    -400.0626814     t=   317881.3
Qu      80599 E=     -400.0626629757 steps=  390 RMS= 0.82026E-03 Markov E=    -400.0626814     t=   317882.4
Qu      80600 E=     -395.6876897188 steps=  804 RMS= 0.69820E-03 Markov E=    -400.0626630     t=   317885.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      80601 E=     -400.0626824922 steps=  344 RMS= 0.94504E-03 Markov E=    -400.0626630     t=   317886.7
Qu      80602 E=     -394.2611675637 steps=  724 RMS= 0.76527E-03 Markov E=    -400.0626825     t=   317889.6
Qu      80603 E=     -390.1413036855 steps= 1085 RMS= 0.93173E-03 Markov E=    -400.0626825     t=   317894.5
Qu      80604 E=   148649.6880761992 steps= 4221 RMS= 0.84722E-03 Markov E=    -400.0626825     t=   317916.7
Qu      80605 E=     -387.3155113829 steps=  513 RMS= 0.75311E-03 Markov E=    -400.0626825     t=   317918.5
Qu      80606 E=     -392.7469785045 steps=  577 RMS= 0.92901E-03 Markov E=    -400.0626825     t=   317920.6
Qu      80607 E=     -400.0626734029 steps=  519 RMS= 0.94710E-03 Markov E=    -400.0626825     t=   317922.4
Qu      80608 E=     -386.5572823795 steps=  950 RMS= 0.64286E-03 Markov E=    -400.0626734     t=   317926.4
Qu      80609 E=     -395.6876408412 steps=  662 RMS= 0.88486E-03 Markov E=    -400.0626734     t=   317929.0
Qu      80610 E=     -395.6876491598 steps=  595 RMS= 0.88195E-03 Markov E=    -395.6876408     t=   317931.2
Qu      80611 E=     -388.5719585660 steps=  492 RMS= 0.82111E-03 Markov E=    -395.6876492     t=   317932.8
Qu      80612 E=     -393.2835683176 steps=  672 RMS= 0.85013E-03 Markov E=    -395.6876492     t=   317935.4
Qu      80613 E=     -387.9051386799 steps=  906 RMS= 0.84551E-03 Markov E=    -395.6876492     t=   317939.2
Qu      80614 E=     -392.4486573988 steps=  546 RMS= 0.62558E-03 Markov E=    -395.6876492     t=   317941.1
Qu      80615 E=     -391.5641377308 steps=  529 RMS= 0.81830E-03 Markov E=    -395.6876492     t=   317942.9
Qu      80616 E=     -390.5362948321 steps=  832 RMS= 0.78173E-03 Markov E=    -395.6876492     t=   317946.4
Qu      80617 E=     -395.6876757248 steps=  368 RMS= 0.87632E-03 Markov E=    -395.6876492     t=   317947.4
Qu      80618 E=     -395.6879026209 steps=  676 RMS= 0.84453E-03 Markov E=    -395.6876757     t=   317950.1
Qu      80619 E=     -395.6876634646 steps=  430 RMS= 0.93343E-03 Markov E=    -395.6879026     t=   317951.4
Qu      80620 E=     -395.6879683545 steps=  550 RMS= 0.95380E-03 Markov E=    -395.6876635     t=   317953.3
Qu      80621 E=     -401.7901946462 steps=  516 RMS= 0.99998E-03 Markov E=    -395.6879684     t=   317955.1
Qu      80622 E=     -386.2793023614 steps=  546 RMS= 0.96900E-03 Markov E=    -401.7901946     t=   317957.0
Qu      80623 E=     -400.0446254708 steps=  623 RMS= 0.85565E-03 Markov E=    -401.7901946     t=   317959.3
Qu      80624 E=     -392.2824622135 steps=  774 RMS= 0.87498E-03 Markov E=    -400.0446255     t=   317962.5
Qu      80625 E=     -400.0446123902 steps=  315 RMS= 0.99667E-03 Markov E=    -400.0446255     t=   317963.3
Qu      80626 E=     -400.0503855039 steps=  660 RMS= 0.89605E-03 Markov E=    -400.0446124     t=   317965.9
Qu      80627 E=     -388.9267571112 steps=  662 RMS= 0.83067E-03 Markov E=    -400.0503855     t=   317968.5
Qu      80628 E=     -400.0446295359 steps=  454 RMS= 0.96110E-03 Markov E=    -400.0503855     t=   317970.0
Qu      80629 E=     -389.4687305632 steps=  712 RMS= 0.71819E-03 Markov E=    -400.0446295     t=   317972.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80630  did not converge
Qu      80630 E=   147261.0227314879 steps= 4132 RMS= 0.62586E-02 Markov E=    -400.0446295     t=   317995.1
Qu      80631 E=     -394.7387859988 steps=  718 RMS= 0.99171E-03 Markov E=    -400.0446295     t=   317997.9
Qu      80632 E=     -400.0445985642 steps=  620 RMS= 0.85582E-03 Markov E=    -400.0446295     t=   318000.2
Qu      80633 E=     -400.0446336422 steps=  581 RMS= 0.79023E-03 Markov E=    -400.0445986     t=   318002.4
Qu      80634 E=     -400.0446140987 steps=  366 RMS= 0.98283E-03 Markov E=    -400.0446336     t=   318003.4
Qu      80635 E=     -384.2540189594 steps= 1051 RMS= 0.70611E-03 Markov E=    -400.0446141     t=   318008.0
Qu      80636 E=     -400.0445949489 steps=  436 RMS= 0.99959E-03 Markov E=    -400.0446141     t=   318009.4
Qu      80637 E=     -400.0446071367 steps=  588 RMS= 0.83388E-03 Markov E=    -400.0445949     t=   318011.5
Qu      80638 E=     -387.1886302013 steps=  543 RMS= 0.98757E-03 Markov E=    -400.0446071     t=   318013.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80639  did not converge
Qu      80639 E=     -394.7150892360 steps=  981 RMS= 0.91032E-01 Markov E=    -400.0446071     t=   318017.7
WARNING - Quench   80640  did not converge
Qu      80640 E=  1063067.3143275690 steps=10000 RMS= 0.60553     Markov E=    -400.0446071     t=   318072.6
Qu      80641 E=     -400.1332000187 steps=  938 RMS= 0.92923E-03 Markov E=    -400.0446071     t=   318076.5
Qu      80642 E=     -381.4456755639 steps= 1015 RMS= 0.62662E-03 Markov E=    -400.1332000     t=   318081.0
Qu      80643 E=     -390.1103990739 steps=  865 RMS= 0.77537E-03 Markov E=    -400.1332000     t=   318084.7
Qu      80644 E=     -394.7392220282 steps=  707 RMS= 0.91431E-03 Markov E=    -400.1332000     t=   318087.5
Qu      80645 E=     -400.0446365210 steps=  658 RMS= 0.88771E-03 Markov E=    -400.1332000     t=   318090.1
Qu      80646 E=     -386.5472405432 steps=  557 RMS= 0.94527E-03 Markov E=    -400.0446365     t=   318092.1
WARNING - Quench   80647  did not converge
Qu      80647 E=  1031950.2483042550 steps=10000 RMS=  2.4060     Markov E=    -400.0446365     t=   318145.8
Qu      80648 E=     -400.0446076049 steps=  489 RMS= 0.96190E-03 Markov E=    -400.0446365     t=   318147.4
WARNING - Quench   80649  did not converge
Qu      80649 E=  1341151.4582595760 steps=10000 RMS= 0.14854     Markov E=    -400.0446076     t=   318201.6
Qu      80650 E=     -399.9833061475 steps=  499 RMS= 0.90577E-03 Markov E=    -400.0446076     t=   318203.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      80651 E=     -382.9757091694 steps=  972 RMS= 0.97407E-03 Markov E=    -399.9833061     t=   318207.4
Qu      80652 E=     -399.8611671897 steps=  799 RMS= 0.84221E-03 Markov E=    -399.9833061     t=   318210.6
Qu      80653 E=     -377.4808512786 steps=  887 RMS= 0.61369E-03 Markov E=    -399.8611672     t=   318214.1
Qu      80654 E=     -399.9833154867 steps=  440 RMS= 0.96936E-03 Markov E=    -399.8611672     t=   318215.5
Qu      80655 E=     -399.9832730680 steps=  673 RMS= 0.97247E-03 Markov E=    -399.9833155     t=   318218.1
Qu      80656 E=     -397.7196691850 steps=  928 RMS= 0.92033E-03 Markov E=    -399.9832731     t=   318222.2
Qu      80657 E=     -389.2289715091 steps=  494 RMS= 0.93757E-03 Markov E=    -399.9832731     t=   318223.9
Qu      80658 E=     -399.9833049422 steps=  492 RMS= 0.89819E-03 Markov E=    -399.9832731     t=   318225.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80659  did not converge
Qu      80659 E=     -386.7628576583 steps=  987 RMS= 0.98765E-02 Markov E=    -399.9833049     t=   318230.0
Qu      80660 E=     -392.7832792806 steps=  885 RMS= 0.89963E-03 Markov E=    -399.9833049     t=   318233.8
Qu      80661 E=     -402.4136362426 steps=  617 RMS= 0.93126E-03 Markov E=    -399.9833049     t=   318236.2
Qu      80662 E=     -395.7638019157 steps=  683 RMS= 0.97463E-03 Markov E=    -402.4136362     t=   318238.9
Qu      80663 E=     -402.4136223059 steps=  429 RMS= 0.98601E-03 Markov E=    -402.4136362     t=   318240.3
Qu      80664 E=     -397.8163636813 steps=  586 RMS= 0.97905E-03 Markov E=    -402.4136223     t=   318242.4
Qu      80665 E=     -397.8954872561 steps=  497 RMS= 0.91724E-03 Markov E=    -397.8163637     t=   318244.0
Qu      80666 E=     -400.3862232153 steps=  729 RMS= 0.96990E-03 Markov E=    -397.8954873     t=   318247.0
Qu      80667 E=     -397.8163664715 steps=  832 RMS= 0.65204E-03 Markov E=    -400.3862232     t=   318250.4
Qu      80668 E=     -390.5341351916 steps=  467 RMS= 0.96520E-03 Markov E=    -400.3862232     t=   318251.9
Qu      80669 E=     -382.8239220526 steps=  603 RMS= 0.96036E-03 Markov E=    -400.3862232     t=   318254.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80670  did not converge
Qu      80670 E=   417657.6835682671 steps= 7721 RMS= 0.38763E-02 Markov E=    -400.3862232     t=   318297.5
Qu      80671 E=     1594.2255527182 steps=  716 RMS= 0.95333E-03 Markov E=    -400.3862232     t=   318300.4
Qu      80672 E=     -400.3408195445 steps=  551 RMS= 0.98741E-03 Markov E=    -400.3862232     t=   318302.5
Qu      80673 E=     -380.3341463666 steps=  903 RMS= 0.95714E-03 Markov E=    -400.3862232     t=   318306.2
Qu      80674 E=     -402.4136444385 steps= 1123 RMS= 0.93595E-03 Markov E=    -400.3862232     t=   318311.3
Qu      80675 E=     -380.3570208434 steps=  940 RMS= 0.76099E-03 Markov E=    -402.4136444     t=   318315.1
Qu      80676 E=     -403.0442740673 steps=  720 RMS= 0.89848E-03 Markov E=    -402.4136444     t=   318318.0
Qu      80677 E=     -400.3408229348 steps=  356 RMS= 0.86204E-03 Markov E=    -403.0442741     t=   318319.1
Qu      80678 E=     -398.6449981800 steps=  726 RMS= 0.64253E-03 Markov E=    -400.3408229     t=   318321.9
Qu      80679 E=     -394.0658187695 steps=  772 RMS= 0.98453E-03 Markov E=    -400.3408229     t=   318325.2
Qu      80680 E=     -400.3006696475 steps=  651 RMS= 0.84707E-03 Markov E=    -400.3408229     t=   318327.8
Qu      80681 E=     -380.6880513262 steps=  689 RMS= 0.75379E-03 Markov E=    -400.3006696     t=   318330.5
Qu      80682 E=   147699.4045682618 steps= 3964 RMS= 0.92964E-03 Markov E=    -400.3006696     t=   318352.5
Qu      80683 E=     -396.5527418221 steps=  835 RMS= 0.80882E-03 Markov E=    -400.3006696     t=   318356.1
Qu      80684 E=     -400.3795763073 steps=  631 RMS= 0.88171E-03 Markov E=    -400.3006696     t=   318358.5
Qu      80685 E=     -400.3408158868 steps=  383 RMS= 0.97077E-03 Markov E=    -400.3795763     t=   318359.7
Qu      80686 E=     -402.4136345484 steps=  411 RMS= 0.98967E-03 Markov E=    -400.3408159     t=   318360.9
Qu      80687 E=     -390.5937476293 steps=  755 RMS= 0.82303E-03 Markov E=    -402.4136345     t=   318364.1
Qu      80688 E=     -385.8235878288 steps=  652 RMS= 0.68837E-03 Markov E=    -402.4136345     t=   318366.6
Qu      80689 E=     -386.2269134063 steps=  782 RMS= 0.98729E-03 Markov E=    -402.4136345     t=   318369.9
Qu      80690 E=     -400.9457551047 steps=  797 RMS= 0.79512E-03 Markov E=    -402.4136345     t=   318373.3
Qu      80691 E=     -386.2966682212 steps= 1212 RMS= 0.98397E-03 Markov E=    -402.4136345     t=   318379.0
Qu      80692 E=     -390.0043174734 steps=  844 RMS= 0.80725E-03 Markov E=    -402.4136345     t=   318382.6
Qu      80693 E=     -394.1971986189 steps=  720 RMS= 0.92970E-03 Markov E=    -402.4136345     t=   318385.6
Qu      80694 E=     -398.1234256628 steps=  529 RMS= 0.95198E-03 Markov E=    -402.4136345     t=   318387.4
Qu      80695 E=     -400.3408344771 steps=  469 RMS= 0.99991E-03 Markov E=    -402.4136345     t=   318389.0
Qu      80696 E=     -402.4136227944 steps=  684 RMS= 0.80824E-03 Markov E=    -402.4136345     t=   318391.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80697  did not converge
Qu      80697 E=   419041.5642152189 steps= 6281 RMS= 0.15464E-02 Markov E=    -402.4136228     t=   318427.0
Qu      80698 E=     -394.1326949854 steps=  485 RMS= 0.93206E-03 Markov E=    -402.4136228     t=   318428.6
Qu      80699 E=     -389.6442291140 steps=  826 RMS= 0.56857E-03 Markov E=    -402.4136228     t=   318432.2
Qu      80700 E=     -400.3408424458 steps=  831 RMS= 0.85385E-03 Markov E=    -402.4136228     t=   318435.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      80701 E=     -388.4626062040 steps=  626 RMS= 0.84850E-03 Markov E=    -402.4136228     t=   318438.4
Qu      80702 E=     -374.9653251711 steps=  913 RMS= 0.87314E-03 Markov E=    -402.4136228     t=   318442.5
Qu      80703 E=     -384.7154058053 steps=  547 RMS= 0.94538E-03 Markov E=    -402.4136228     t=   318444.5
Qu      80704 E=     -401.4729245132 steps=  702 RMS= 0.89916E-03 Markov E=    -402.4136228     t=   318447.4
Qu      80705 E=     -391.0188621359 steps=  938 RMS= 0.70868E-03 Markov E=    -401.4729245     t=   318451.4
Qu      80706 E=     -388.5917175795 steps=  691 RMS= 0.76585E-03 Markov E=    -401.4729245     t=   318454.2
Qu      80707 E=     -401.4729093210 steps=  438 RMS= 0.95959E-03 Markov E=    -401.4729245     t=   318455.6
Qu      80708 E=     -394.2491962762 steps=  555 RMS= 0.91692E-03 Markov E=    -401.4729093     t=   318457.6
Qu      80709 E=     -400.9406845585 steps=  350 RMS= 0.97144E-03 Markov E=    -401.4729093     t=   318458.6
Qu      80710 E=     -400.9407087315 steps=  374 RMS= 0.81283E-03 Markov E=    -400.9406846     t=   318459.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80711  did not converge
Qu      80711 E=     -378.4272289928 steps=  997 RMS= 0.93630E-02 Markov E=    -400.9407087     t=   318464.1
Qu      80712 E=     3288.3828781948 steps=  801 RMS= 0.79140E-03 Markov E=    -400.9407087     t=   318467.5
Qu      80713 E=     -401.4729186567 steps=  425 RMS= 0.92054E-03 Markov E=    -400.9407087     t=   318468.9
Qu      80714 E=     -401.4753741419 steps=  668 RMS= 0.75196E-03 Markov E=    -401.4729187     t=   318471.6
Qu      80715 E=     -401.4729167650 steps=  494 RMS= 0.99995E-03 Markov E=    -401.4753741     t=   318473.3
Qu      80716 E=     -385.1678809180 steps=  543 RMS= 0.85790E-03 Markov E=    -401.4729168     t=   318475.2
Qu      80717 E=     -401.4728947492 steps=  353 RMS= 0.90782E-03 Markov E=    -401.4729168     t=   318476.2
Qu      80718 E=     -391.4728118244 steps=  703 RMS= 0.68135E-03 Markov E=    -401.4728947     t=   318479.1
Qu      80719 E=     -394.2321728412 steps=  543 RMS= 0.66635E-03 Markov E=    -401.4728947     t=   318481.1
Qu      80720 E=     -394.2322512310 steps=  558 RMS= 0.98793E-03 Markov E=    -401.4728947     t=   318483.0
Qu      80721 E=     -400.9457494392 steps=  539 RMS= 0.98139E-03 Markov E=    -401.4728947     t=   318484.9
Qu      80722 E=     -392.4117749717 steps=  406 RMS= 0.91945E-03 Markov E=    -400.9457494     t=   318486.1
Qu      80723 E=     -391.3428481031 steps= 1188 RMS= 0.93778E-03 Markov E=    -400.9457494     t=   318491.5
Qu      80724 E=     -401.4729261184 steps=  626 RMS= 0.97134E-03 Markov E=    -400.9457494     t=   318494.0
Qu      80725 E=     -391.2099927257 steps=  918 RMS= 0.92820E-03 Markov E=    -401.4729261     t=   318497.9
Qu      80726 E=     -390.5561582818 steps=  700 RMS= 0.46884E-03 Markov E=    -401.4729261     t=   318500.6
Qu      80727 E=     -385.9744455019 steps=  625 RMS= 0.81841E-03 Markov E=    -401.4729261     t=   318503.0
Qu      80728 E=     -401.4728887751 steps=  342 RMS= 0.98601E-03 Markov E=    -401.4729261     t=   318504.0
Qu      80729 E=     -393.3758873462 steps=  821 RMS= 0.98984E-03 Markov E=    -401.4728888     t=   318507.5
Qu      80730 E=     -387.6730396932 steps=  692 RMS= 0.95869E-03 Markov E=    -401.4728888     t=   318510.1
Qu      80731 E=     2089.1030459793 steps=  448 RMS= 0.96241E-03 Markov E=    -401.4728888     t=   318511.6
Qu      80732 E=     -401.3521029686 steps=  902 RMS= 0.64487E-03 Markov E=    -401.4728888     t=   318515.7
Qu      80733 E=     -393.7731584843 steps=  852 RMS= 0.58884E-03 Markov E=    -401.3521030     t=   318519.3
Qu      80734 E=     -388.6855108556 steps=  720 RMS= 0.89555E-03 Markov E=    -401.3521030     t=   318522.3
Qu      80735 E=     -386.9755280188 steps=  608 RMS= 0.72805E-03 Markov E=    -401.3521030     t=   318524.6
WARNING - Quench   80736  did not converge
Qu      80736 E=   577577.7453589676 steps=10000 RMS= 0.74809E-01 Markov E=    -401.3521030     t=   318581.4
Qu      80737 E=     -401.3520989146 steps=  485 RMS= 0.86183E-03 Markov E=    -401.3521030     t=   318583.0
Qu      80738 E=     -395.7447493438 steps=  598 RMS= 0.94446E-03 Markov E=    -401.3520989     t=   318585.2
Qu      80739 E=     -384.1317919374 steps=  572 RMS= 0.97663E-03 Markov E=    -401.3520989     t=   318587.3
Qu      80740 E=     -401.3520905693 steps=  502 RMS= 0.96920E-03 Markov E=    -401.3520989     t=   318589.0
Qu      80741 E=     -394.9135226025 steps=  712 RMS= 0.98573E-03 Markov E=    -401.3520906     t=   318591.9
Qu      80742 E=     -401.3520867804 steps=  685 RMS= 0.79756E-03 Markov E=    -401.3520906     t=   318594.6
Qu      80743 E=     -387.8492833760 steps=  634 RMS= 0.94319E-03 Markov E=    -401.3520868     t=   318597.1
Qu      80744 E=     -394.0199051137 steps=  629 RMS= 0.90508E-03 Markov E=    -401.3520868     t=   318599.5
Qu      80745 E=     -394.1637198768 steps=  470 RMS= 0.99318E-03 Markov E=    -401.3520868     t=   318601.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80746  did not converge
Qu      80746 E=  1070596.0970589380 steps= 9603 RMS= 0.38223E-02 Markov E=    -401.3520868     t=   318655.4
Qu      80747 E=     -394.4129632682 steps=  594 RMS= 0.90803E-03 Markov E=    -401.3520868     t=   318657.7
Qu      80748 E=     -380.7916257881 steps=  859 RMS= 0.98944E-03 Markov E=    -401.3520868     t=   318661.4
Qu      80749 E=     -397.0691118986 steps=  856 RMS= 0.89388E-03 Markov E=    -401.3520868     t=   318665.1
Qu      80750 E=     -386.0823146209 steps=  543 RMS= 0.93459E-03 Markov E=    -401.3520868     t=   318667.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      80751 E=     -395.5686841710 steps=  672 RMS= 0.83949E-03 Markov E=    -401.3520868     t=   318669.7
Qu      80752 E=     -393.2120177862 steps=  628 RMS= 0.94263E-03 Markov E=    -401.3520868     t=   318672.1
Qu      80753 E=     -401.3520935972 steps=  548 RMS= 0.70989E-03 Markov E=    -401.3520868     t=   318674.1
Qu      80754 E=     -398.5650130470 steps=  567 RMS= 0.85749E-03 Markov E=    -401.3520936     t=   318676.1
Qu      80755 E=     -385.5626764396 steps=  454 RMS= 0.83560E-03 Markov E=    -401.3520936     t=   318677.6
Qu      80756 E=     -388.9873462409 steps=  826 RMS= 0.68263E-03 Markov E=    -401.3520936     t=   318681.1
Qu      80757 E=     -388.9732297530 steps=  474 RMS= 0.93080E-03 Markov E=    -401.3520936     t=   318682.6
Qu      80758 E=     -388.2019501778 steps=  445 RMS= 0.99948E-03 Markov E=    -401.3520936     t=   318684.1
Qu      80759 E=     -394.0937514538 steps=  422 RMS= 0.88515E-03 Markov E=    -401.3520936     t=   318685.3
Qu      80760 E=     -393.4317893279 steps=  613 RMS= 0.91083E-03 Markov E=    -401.3520936     t=   318687.6
Qu      80761 E=     -391.6386513521 steps=  553 RMS= 0.93023E-03 Markov E=    -401.3520936     t=   318689.6
Qu      80762 E=     -390.0145949263 steps=  782 RMS= 0.72676E-03 Markov E=    -401.3520936     t=   318692.9
Qu      80763 E=     -389.4566508268 steps=  721 RMS= 0.80276E-03 Markov E=    -401.3520936     t=   318695.9
Qu      80764 E=     -401.3520943894 steps=  386 RMS= 0.67582E-03 Markov E=    -401.3520936     t=   318697.0
Qu      80765 E=     -393.7708853448 steps=  783 RMS= 0.61387E-03 Markov E=    -401.3520944     t=   318700.3
Qu      80766 E=     -393.2107286131 steps=  533 RMS= 0.69869E-03 Markov E=    -401.3520944     t=   318702.2
Qu      80767 E=     -393.9653626234 steps=  608 RMS= 0.76827E-03 Markov E=    -401.3520944     t=   318704.6
Qu      80768 E=     -389.4113136271 steps=  408 RMS= 0.99540E-03 Markov E=    -401.3520944     t=   318705.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80769  did not converge
Qu      80769 E=   426567.4303351257 steps= 7436 RMS= 0.55791E-02 Markov E=    -401.3520944     t=   318747.7
Qu      80770 E=     -389.9859048274 steps=  597 RMS= 0.96410E-03 Markov E=    -401.3520944     t=   318749.9
Qu      80771 E=     -395.0064992516 steps=  816 RMS= 0.82118E-03 Markov E=    -401.3520944     t=   318753.4
Qu      80772 E=     -394.0188496670 steps=  685 RMS= 0.91184E-03 Markov E=    -401.3520944     t=   318756.2
Qu      80773 E=     -392.3566230886 steps=  598 RMS= 0.82592E-03 Markov E=    -401.3520944     t=   318758.4
Qu      80774 E=     -383.8360786409 steps=  804 RMS= 0.75927E-03 Markov E=    -401.3520944     t=   318761.7
Qu      80775 E=     -394.3646889068 steps=  502 RMS= 0.75548E-03 Markov E=    -401.3520944     t=   318763.4
Qu      80776 E=     -400.8024032709 steps=  475 RMS= 0.89027E-03 Markov E=    -401.3520944     t=   318765.0
Qu      80777 E=     -400.8023997257 steps=  375 RMS= 0.76597E-03 Markov E=    -400.8024033     t=   318766.1
Qu      80778 E=     3294.1604224189 steps= 1268 RMS= 0.99354E-03 Markov E=    -400.8023997     t=   318771.9
Qu      80779 E=     -370.0570996008 steps=  690 RMS= 0.99106E-03 Markov E=    -400.8023997     t=   318774.7
Qu      80780 E=     -398.0257226825 steps=  700 RMS= 0.73996E-03 Markov E=    -400.8023997     t=   318777.5
Qu      80781 E=     -396.9765892123 steps=  579 RMS= 0.86713E-03 Markov E=    -400.8023997     t=   318779.7
Qu      80782 E=     -394.0189461326 steps=  567 RMS= 0.92973E-03 Markov E=    -400.8023997     t=   318781.8
Qu      80783 E=     -383.8029557155 steps= 1122 RMS= 0.96311E-03 Markov E=    -400.8023997     t=   318787.0
Qu      80784 E=     -398.5650022898 steps=  475 RMS= 0.91453E-03 Markov E=    -400.8023997     t=   318788.6
Qu      80785 E=     -383.4057046912 steps=  931 RMS= 0.96940E-03 Markov E=    -400.8023997     t=   318792.7
Qu      80786 E=     -394.0188758779 steps=  629 RMS= 0.95362E-03 Markov E=    -400.8023997     t=   318795.1
Qu      80787 E=     -390.2186366868 steps=  630 RMS= 0.88403E-03 Markov E=    -400.8023997     t=   318797.6
Qu      80788 E=     -392.0172712210 steps=  489 RMS= 0.77497E-03 Markov E=    -400.8023997     t=   318799.2
Qu      80789 E=     -400.6815510293 steps=  363 RMS= 0.93305E-03 Markov E=    -400.8023997     t=   318800.3
Qu      80790 E=     -391.7673421126 steps=  848 RMS= 0.86303E-03 Markov E=    -400.6815510     t=   318804.0
Qu      80791 E=     -379.6420090419 steps=  803 RMS= 0.77578E-03 Markov E=    -400.6815510     t=   318807.3
Qu      80792 E=     -400.6847762728 steps=  582 RMS= 0.92681E-03 Markov E=    -400.6815510     t=   318809.5
Qu      80793 E=     -397.8569159359 steps=  614 RMS= 0.89031E-03 Markov E=    -400.6847763     t=   318811.9
Qu      80794 E=     -391.8038110605 steps=  707 RMS= 0.85255E-03 Markov E=    -400.6847763     t=   318814.7
Qu      80795 E=     -354.4444027563 steps=  752 RMS= 0.77086E-03 Markov E=    -400.6847763     t=   318817.8
Qu      80796 E=     -401.0887297650 steps=  362 RMS= 0.90059E-03 Markov E=    -400.6847763     t=   318818.8
Qu      80797 E=     -389.9745109770 steps=  710 RMS= 0.82335E-03 Markov E=    -401.0887298     t=   318821.6
Qu      80798 E=     -399.1128488229 steps=  502 RMS= 0.80915E-03 Markov E=    -401.0887298     t=   318823.4
Qu      80799 E=     -378.7940820415 steps=  833 RMS= 0.83113E-03 Markov E=    -401.0887298     t=   318826.9
Qu      80800 E=     -401.0887212614 steps=  291 RMS= 0.89029E-03 Markov E=    -401.0887298     t=   318827.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      80801 E=     -401.0887397658 steps=  346 RMS= 0.93307E-03 Markov E=    -401.0887213     t=   318828.8
Qu      80802 E=     -399.0795306315 steps=  431 RMS= 0.81900E-03 Markov E=    -401.0887398     t=   318830.1
Qu      80803 E=     -401.0887443871 steps=  385 RMS= 0.84412E-03 Markov E=    -401.0887398     t=   318831.3
Qu      80804 E=     -392.5540934349 steps=  505 RMS= 0.86984E-03 Markov E=    -401.0887444     t=   318833.0
Qu      80805 E=     -396.0046873726 steps=  516 RMS= 0.65443E-03 Markov E=    -401.0887444     t=   318834.8
Qu      80806 E=     -401.0887362200 steps=  461 RMS= 0.99082E-03 Markov E=    -401.0887444     t=   318836.4
Qu      80807 E=     -392.1539199081 steps=  626 RMS= 0.87494E-03 Markov E=    -401.0887362     t=   318838.7
Qu      80808 E=     -393.5663033269 steps=  840 RMS= 0.74278E-03 Markov E=    -401.0887362     t=   318842.4
Qu      80809 E=     -400.6815332567 steps=  336 RMS= 0.97202E-03 Markov E=    -401.0887362     t=   318843.3
Qu      80810 E=     -401.0887423536 steps=  362 RMS= 0.90889E-03 Markov E=    -401.0887362     t=   318844.3
Qu      80811 E=     -387.7775974717 steps=  675 RMS= 0.94664E-03 Markov E=    -401.0887424     t=   318847.1
Qu      80812 E=     -401.0887420347 steps=  606 RMS= 0.78852E-03 Markov E=    -401.0887424     t=   318849.4
Qu      80813 E=     -387.5374321150 steps=  518 RMS= 0.94644E-03 Markov E=    -401.0887420     t=   318851.2
Qu      80814 E=     -400.6815655318 steps=  591 RMS= 0.98873E-03 Markov E=    -401.0887420     t=   318853.4
Qu      80815 E=     -400.6815711599 steps=  703 RMS= 0.74898E-03 Markov E=    -400.6815655     t=   318856.2
Qu      80816 E=     -386.9228492367 steps=  836 RMS= 0.95326E-03 Markov E=    -400.6815712     t=   318859.7
Qu      80817 E=     -401.0887241508 steps=  745 RMS= 0.84848E-03 Markov E=    -400.6815712     t=   318862.8
Qu      80818 E=     -391.3630229724 steps=  518 RMS= 0.94948E-03 Markov E=    -401.0887242     t=   318864.6
Qu      80819 E=     -392.5541252100 steps=  516 RMS= 0.70284E-03 Markov E=    -401.0887242     t=   318866.4
Qu      80820 E=     -399.0795438645 steps=  551 RMS= 0.83194E-03 Markov E=    -401.0887242     t=   318868.3
Qu      80821 E=     -401.0929237069 steps=  504 RMS= 0.78182E-03 Markov E=    -401.0887242     t=   318870.1
Qu      80822 E=     -399.1128246816 steps=  389 RMS= 0.89086E-03 Markov E=    -401.0929237     t=   318871.2
Qu      80823 E=     -401.0889803053 steps=  459 RMS= 0.86978E-03 Markov E=    -401.0929237     t=   318872.8
Qu      80824 E=     -388.4770218918 steps=  775 RMS= 0.61683E-03 Markov E=    -401.0889803     t=   318876.0
Qu      80825 E=     -401.0887458399 steps=  426 RMS= 0.76601E-03 Markov E=    -401.0889803     t=   318877.3
Qu      80826 E=     -392.5541356213 steps=  764 RMS= 0.83743E-03 Markov E=    -401.0887458     t=   318880.6
Qu      80827 E=     -382.2696434487 steps=  611 RMS= 0.68298E-03 Markov E=    -401.0887458     t=   318882.9
Qu      80828 E=     -398.2867370229 steps=  705 RMS= 0.95543E-03 Markov E=    -401.0887458     t=   318885.8
Qu      80829 E=     -393.7870540636 steps=  536 RMS= 0.94002E-03 Markov E=    -401.0887458     t=   318887.7
Qu      80830 E=     -376.6468367525 steps=  809 RMS= 0.78341E-03 Markov E=    -401.0887458     t=   318891.1
Qu      80831 E=     -395.6067884540 steps=  636 RMS= 0.96414E-03 Markov E=    -401.0887458     t=   318893.6
Qu      80832 E=     -401.0887489664 steps=  478 RMS= 0.75635E-03 Markov E=    -401.0887458     t=   318895.2
Qu      80833 E=     -399.0795564930 steps=  705 RMS= 0.86813E-03 Markov E=    -401.0887490     t=   318898.1
Qu      80834 E=     -401.0887547211 steps=  551 RMS= 0.81736E-03 Markov E=    -401.0887490     t=   318900.1
Qu      80835 E=     -392.5585421080 steps=  780 RMS= 0.72102E-03 Markov E=    -401.0887547     t=   318903.4
Qu      80836 E=     -400.6815743244 steps=  568 RMS= 0.84277E-03 Markov E=    -401.0887547     t=   318905.5
Qu      80837 E=     -384.6101637629 steps=  696 RMS= 0.98568E-03 Markov E=    -400.6815743     t=   318908.4
Qu      80838 E=     -386.4918245027 steps=  669 RMS= 0.92064E-03 Markov E=    -400.6815743     t=   318911.0
Qu      80839 E=     -391.0988369904 steps=  621 RMS= 0.89321E-03 Markov E=    -400.6815743     t=   318913.4
Qu      80840 E=     -392.5541184905 steps=  433 RMS= 0.71112E-03 Markov E=    -400.6815743     t=   318914.7
Qu      80841 E=     -389.4482923758 steps=  466 RMS= 0.92337E-03 Markov E=    -400.6815743     t=   318916.3
Qu      80842 E=     -376.6097930092 steps=  809 RMS= 0.98672E-03 Markov E=    -389.4482924     t=   318919.9
Qu      80843 E=     -379.2866083745 steps=  825 RMS= 0.88423E-03 Markov E=    -389.4482924     t=   318923.2
Qu      80844 E=     -401.0887353386 steps=  714 RMS= 0.99111E-03 Markov E=    -389.4482924     t=   318926.1
Qu      80845 E=     -385.1864522953 steps=  752 RMS= 0.66627E-03 Markov E=    -401.0887353     t=   318929.2
Qu      80846 E=     -401.3520943434 steps=  465 RMS= 0.95085E-03 Markov E=    -401.0887353     t=   318930.7
Qu      80847 E=     -384.4914057401 steps=  506 RMS= 0.63322E-03 Markov E=    -401.3520943     t=   318932.4
Qu      80848 E=     -389.9319111561 steps=  645 RMS= 0.98067E-03 Markov E=    -401.3520943     t=   318934.9
Qu      80849 E=     -394.0189621427 steps=  519 RMS= 0.95276E-03 Markov E=    -401.3520943     t=   318936.7
Qu      80850 E=     -368.8944734385 steps=  639 RMS= 0.97482E-03 Markov E=    -401.3520943     t=   318939.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      80851 E=     -400.8023981181 steps=  640 RMS= 0.63383E-03 Markov E=    -401.3520943     t=   318941.8
Qu      80852 E=     -380.1628669544 steps=  669 RMS= 0.96647E-03 Markov E=    -400.8023981     t=   318944.2
Qu      80853 E=     -383.5462525526 steps=  453 RMS= 0.72261E-03 Markov E=    -400.8023981     t=   318945.6
Qu      80854 E=     -399.8403232829 steps= 1032 RMS= 0.92618E-03 Markov E=    -400.8023981     t=   318950.2
Qu      80855 E=     -401.4042190247 steps=  648 RMS= 0.99802E-03 Markov E=    -400.8023981     t=   318952.6
Qu      80856 E=     -389.6033493663 steps=  552 RMS= 0.83195E-03 Markov E=    -401.4042190     t=   318954.7
Qu      80857 E=     -390.0143608790 steps=  609 RMS= 0.77881E-03 Markov E=    -401.4042190     t=   318957.0
Qu      80858 E=     -401.3520875885 steps=  389 RMS= 0.95763E-03 Markov E=    -401.4042190     t=   318958.2
Qu      80859 E=     -387.6640010800 steps=  480 RMS= 0.96953E-03 Markov E=    -401.3520876     t=   318959.7
Qu      80860 E=     -381.8379463853 steps=  653 RMS= 0.97740E-03 Markov E=    -401.3520876     t=   318962.1
Qu      80861 E=     -402.2687150565 steps=  493 RMS= 0.82458E-03 Markov E=    -401.3520876     t=   318963.9
Qu      80862 E=     -400.2044869886 steps=  964 RMS= 0.96670E-03 Markov E=    -402.2687151     t=   318968.2
Qu      80863 E=     -390.5480279133 steps=  873 RMS= 0.97782E-03 Markov E=    -402.2687151     t=   318971.8
Qu      80864 E=     2974.3790420303 steps=  525 RMS= 0.74391E-03 Markov E=    -402.2687151     t=   318973.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80865  did not converge
Qu      80865 E=   419036.0418679411 steps= 7654 RMS= 0.55573E-02 Markov E=    -402.2687151     t=   319015.9
Qu      80866 E=     -388.4213366059 steps=  809 RMS= 0.94855E-03 Markov E=    -402.2687151     t=   319019.4
Qu      80867 E=     -397.3326253435 steps=  511 RMS= 0.77673E-03 Markov E=    -402.2687151     t=   319021.2
Qu      80868 E=     -400.1553522420 steps=  450 RMS= 0.80338E-03 Markov E=    -402.2687151     t=   319022.7
Qu      80869 E=     -397.6964377181 steps=  688 RMS= 0.96596E-03 Markov E=    -402.2687151     t=   319025.4
Qu      80870 E=     -397.5940058927 steps=  599 RMS= 0.90398E-03 Markov E=    -402.2687151     t=   319027.6
Qu      80871 E=     -384.4324051451 steps=  519 RMS= 0.93479E-03 Markov E=    -402.2687151     t=   319029.5
Qu      80872 E=     -400.3408363741 steps=  498 RMS= 0.97632E-03 Markov E=    -402.2687151     t=   319031.2
Qu      80873 E=     -391.1684937584 steps=  735 RMS= 0.85556E-03 Markov E=    -400.3408364     t=   319034.2
Qu      80874 E=     -385.9321197569 steps=  561 RMS= 0.78835E-03 Markov E=    -400.3408364     t=   319036.2
Qu      80875 E=     -393.6419511844 steps=  668 RMS= 0.95920E-03 Markov E=    -400.3408364     t=   319038.9
Qu      80876 E=     -390.2982693604 steps=  576 RMS= 0.99171E-03 Markov E=    -400.3408364     t=   319041.0
Qu      80877 E=     -397.3681091840 steps=  675 RMS= 0.97674E-03 Markov E=    -400.3408364     t=   319043.7
Qu      80878 E=     2112.4470634282 steps=  621 RMS= 0.90781E-03 Markov E=    -400.3408364     t=   319046.1
Qu      80879 E=     -400.3408343762 steps=  435 RMS= 0.70747E-03 Markov E=    -400.3408364     t=   319047.5
Qu      80880 E=     -378.9857462152 steps=  798 RMS= 0.59251E-03 Markov E=    -400.3408344     t=   319050.5
Qu      80881 E=     -390.5248862066 steps=  833 RMS= 0.94781E-03 Markov E=    -400.3408344     t=   319053.4
Qu      80882 E=     -390.9956000995 steps=  955 RMS= 0.93320E-03 Markov E=    -400.3408344     t=   319056.8
Qu      80883 E=     -399.5337850024 steps=  660 RMS= 0.89307E-03 Markov E=    -400.3408344     t=   319059.0
Qu      80884 E=     -397.7305502745 steps=  480 RMS= 0.95715E-03 Markov E=    -399.5337850     t=   319060.4
Qu      80885 E=     2102.7313729646 steps=  564 RMS= 0.93571E-03 Markov E=    -399.5337850     t=   319062.2
Qu      80886 E=     -393.2472614857 steps=  801 RMS= 0.47863E-03 Markov E=    -399.5337850     t=   319065.0
Qu      80887 E=     -399.7494664990 steps=  659 RMS= 0.80019E-03 Markov E=    -399.5337850     t=   319067.1
Qu      80888 E=     -381.6016601739 steps=  665 RMS= 0.89149E-03 Markov E=    -399.7494665     t=   319069.3
Qu      80889 E=     -400.3115529147 steps=  618 RMS= 0.88647E-03 Markov E=    -399.7494665     t=   319071.3
Qu      80890 E=     -399.5686527421 steps=  733 RMS= 0.94295E-03 Markov E=    -400.3115529     t=   319073.8
Qu      80891 E=     -397.0183662117 steps=  363 RMS= 0.92286E-03 Markov E=    -399.5686527     t=   319074.8
Qu      80892 E=     -394.3803110315 steps=  733 RMS= 0.71350E-03 Markov E=    -397.0183662     t=   319077.3
Qu      80893 E=     -384.8987463181 steps=  623 RMS= 0.77051E-03 Markov E=    -394.3803110     t=   319079.4
Qu      80894 E=     -394.3799657472 steps=  384 RMS= 0.95686E-03 Markov E=    -394.3803110     t=   319080.4
Qu      80895 E=     -392.3346956288 steps=  580 RMS= 0.94382E-03 Markov E=    -394.3799657     t=   319082.3
Qu      80896 E=     -379.5246622498 steps=  690 RMS= 0.95398E-03 Markov E=    -392.3346956     t=   319084.5
Qu      80897 E=     -383.5254810633 steps= 1110 RMS= 0.93363E-03 Markov E=    -392.3346956     t=   319088.6
Qu      80898 E=     -386.2450577109 steps=  728 RMS= 0.96059E-03 Markov E=    -392.3346956     t=   319091.0
Qu      80899 E=     -381.3170434046 steps=  628 RMS= 0.52772E-03 Markov E=    -392.3346956     t=   319093.1
Qu      80900 E=     -385.7537075644 steps=  741 RMS= 0.98508E-03 Markov E=    -392.3346956     t=   319095.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      80901 E=     -384.2820118327 steps=  554 RMS= 0.94362E-03 Markov E=    -392.3346956     t=   319097.3
Qu      80902 E=     -392.3346882816 steps=  450 RMS= 0.87365E-03 Markov E=    -392.3346956     t=   319098.5
Qu      80903 E=     -393.0492620972 steps=  527 RMS= 0.79071E-03 Markov E=    -392.3346883     t=   319100.2
Qu      80904 E=     -393.0492493690 steps=  334 RMS= 0.88164E-03 Markov E=    -393.0492621     t=   319101.0
Qu      80905 E=     -393.0492424255 steps=  287 RMS= 0.92774E-03 Markov E=    -393.0492494     t=   319101.7
Qu      80906 E=     -391.9416766254 steps=  692 RMS= 0.90647E-03 Markov E=    -393.0492424     t=   319104.0
Qu      80907 E=     -393.0492498506 steps=  508 RMS= 0.97467E-03 Markov E=    -393.0492424     t=   319105.5
Qu      80908 E=     -391.2951706331 steps=  729 RMS= 0.70768E-03 Markov E=    -393.0492499     t=   319107.9
Qu      80909 E=     -394.1083901531 steps=  493 RMS= 0.99811E-03 Markov E=    -393.0492499     t=   319109.4
Qu      80910 E=     -387.5334732350 steps=  692 RMS= 0.93339E-03 Markov E=    -394.1083902     t=   319111.7
Qu      80911 E=     -394.1083848826 steps=  712 RMS= 0.90095E-03 Markov E=    -394.1083902     t=   319114.2
Qu      80912 E=     -378.9945884578 steps=  552 RMS= 0.95123E-03 Markov E=    -394.1083849     t=   319115.9
Qu      80913 E=     -386.2658261466 steps=  486 RMS= 0.72792E-03 Markov E=    -394.1083849     t=   319117.3
Qu      80914 E=     -391.4378755054 steps=  593 RMS= 0.78749E-03 Markov E=    -394.1083849     t=   319119.2
Qu      80915 E=     -391.8851887225 steps=  843 RMS= 0.75346E-03 Markov E=    -394.1083849     t=   319122.2
Qu      80916 E=     -390.9465867015 steps=  734 RMS= 0.80279E-03 Markov E=    -394.1083849     t=   319124.7
Qu      80917 E=     -372.0859051859 steps=  794 RMS= 0.64388E-03 Markov E=    -394.1083849     t=   319127.6
Qu      80918 E=     -381.0483960825 steps=  458 RMS= 0.64089E-03 Markov E=    -394.1083849     t=   319128.8
Qu      80919 E=     -394.5035403006 steps=  615 RMS= 0.90228E-03 Markov E=    -394.1083849     t=   319130.9
Qu      80920 E=     -390.0841681241 steps=  857 RMS= 0.97476E-03 Markov E=    -394.5035403     t=   319133.9
Qu      80921 E=     -380.0931025957 steps=  471 RMS= 0.99579E-03 Markov E=    -394.5035403     t=   319135.2
Qu      80922 E=     -391.0995051842 steps=  624 RMS= 0.85196E-03 Markov E=    -394.5035403     t=   319137.2
Qu      80923 E=     -391.5895107852 steps=  750 RMS= 0.94744E-03 Markov E=    -394.5035403     t=   319139.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80924  did not converge
Qu      80924 E=  1458389.5293274910 steps= 8976 RMS= 0.39613E-01 Markov E=    -394.5035403     t=   319181.0
Qu      80925 E=     -384.3252574623 steps=  449 RMS= 0.98664E-03 Markov E=    -394.5035403     t=   319182.3
Qu      80926 E=     -384.6722619261 steps=  748 RMS= 0.93547E-03 Markov E=    -394.5035403     t=   319184.9
Qu      80927 E=     -396.2495537747 steps=  514 RMS= 0.89174E-03 Markov E=    -394.5035403     t=   319186.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80928  did not converge
Qu      80928 E=   602835.5773735027 steps= 9241 RMS= 0.38237E-01 Markov E=    -396.2495538     t=   319229.2
Qu      80929 E=     -393.7650402567 steps=  904 RMS= 0.67909E-03 Markov E=    -396.2495538     t=   319232.5
Qu      80930 E=     -389.7671064277 steps=  783 RMS= 0.82077E-03 Markov E=    -396.2495538     t=   319235.2
Qu      80931 E=     -396.2030428538 steps=  591 RMS= 0.98817E-03 Markov E=    -396.2495538     t=   319237.1
Qu      80932 E=     -396.2027600834 steps=  558 RMS= 0.82068E-03 Markov E=    -396.2030429     t=   319238.8
Qu      80933 E=     -396.5252154410 steps=  722 RMS= 0.91968E-03 Markov E=    -396.2027601     t=   319241.3
Qu      80934 E=     -396.5252331952 steps=  582 RMS= 0.87930E-03 Markov E=    -396.5252154     t=   319243.2
Qu      80935 E=     -372.8211931007 steps=  579 RMS= 0.86710E-03 Markov E=    -396.5252332     t=   319245.1
Qu      80936 E=     -393.7096837859 steps=  719 RMS= 0.96231E-03 Markov E=    -396.5252332     t=   319247.5
Qu      80937 E=     -397.8163465190 steps=  516 RMS= 0.99983E-03 Markov E=    -396.5252332     t=   319249.0
Qu      80938 E=     -395.0870280501 steps=  607 RMS= 0.86747E-03 Markov E=    -397.8163465     t=   319251.0
Qu      80939 E=     -397.8163368484 steps=  685 RMS= 0.87108E-03 Markov E=    -395.0870281     t=   319253.2
Qu      80940 E=     -394.3224804933 steps=  545 RMS= 0.87917E-03 Markov E=    -397.8163368     t=   319254.8
Qu      80941 E=     -394.3889010928 steps=  795 RMS= 0.98895E-03 Markov E=    -397.8163368     t=   319257.6
Qu      80942 E=     -394.1968047761 steps=  499 RMS= 0.93955E-03 Markov E=    -394.3889011     t=   319259.0
Qu      80943 E=     -399.5797521220 steps=  713 RMS= 0.79504E-03 Markov E=    -394.1968048     t=   319261.5
Qu      80944 E=     -400.3408392250 steps=  660 RMS= 0.93554E-03 Markov E=    -399.5797521     t=   319263.7
Qu      80945 E=     -400.3408366671 steps=  433 RMS= 0.89629E-03 Markov E=    -400.3408392     t=   319264.9
Qu      80946 E=     -397.2085196263 steps=  598 RMS= 0.77518E-03 Markov E=    -400.3408367     t=   319266.8
Qu      80947 E=     -400.3408426466 steps=  453 RMS= 0.86814E-03 Markov E=    -400.3408367     t=   319268.1
Qu      80948 E=     -392.1541871901 steps=  714 RMS= 0.86153E-03 Markov E=    -400.3408426     t=   319270.6
Qu      80949 E=     -393.8569777170 steps=  498 RMS= 0.90822E-03 Markov E=    -400.3408426     t=   319272.0
Qu      80950 E=     -389.6963681747 steps=  652 RMS= 0.91820E-03 Markov E=    -400.3408426     t=   319274.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      80951 E=     -400.3408319789 steps=  513 RMS= 0.98921E-03 Markov E=    -400.3408426     t=   319275.8
Qu      80952 E=     -398.1121216578 steps=  783 RMS= 0.93867E-03 Markov E=    -400.3408320     t=   319278.6
Qu      80953 E=     -394.2321437423 steps=  706 RMS= 0.64542E-03 Markov E=    -400.3408320     t=   319280.9
Qu      80954 E=     -400.3408284130 steps=  743 RMS= 0.93914E-03 Markov E=    -400.3408320     t=   319283.5
Qu      80955 E=     -402.4136309185 steps=  381 RMS= 0.71252E-03 Markov E=    -400.3408284     t=   319284.5
Qu      80956 E=     -399.3120077846 steps=  925 RMS= 0.84973E-03 Markov E=    -402.4136309     t=   319287.9
Qu      80957 E=     -394.7067911184 steps=  625 RMS= 0.80334E-03 Markov E=    -402.4136309     t=   319290.0
Qu      80958 E=     -402.4136198800 steps=  298 RMS= 0.99687E-03 Markov E=    -402.4136309     t=   319290.7
Qu      80959 E=     -402.4136298849 steps=  515 RMS= 0.90824E-03 Markov E=    -402.4136199     t=   319292.3
Qu      80960 E=     -383.2464484165 steps=  414 RMS= 0.91526E-03 Markov E=    -402.4136299     t=   319293.4
Qu      80961 E=     5529.1763720264 steps=  703 RMS= 0.97068E-03 Markov E=    -402.4136299     t=   319295.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      80962 E=     -385.3396846348 steps=  544 RMS= 0.98449E-03 Markov E=    -402.4136299     t=   319297.5
Qu      80963 E=     -401.4729050333 steps=  740 RMS= 0.93714E-03 Markov E=    -402.4136299     t=   319300.1
Qu      80964 E=     -397.1321650452 steps=  432 RMS= 0.92103E-03 Markov E=    -402.4136299     t=   319301.3
Qu      80965 E=     -402.4136188983 steps=  443 RMS= 0.89059E-03 Markov E=    -402.4136299     t=   319302.6
Qu      80966 E=     -401.4748106748 steps=  760 RMS= 0.96802E-03 Markov E=    -402.4136189     t=   319305.2
Qu      80967 E=     -391.6280133752 steps=  615 RMS= 0.75311E-03 Markov E=    -401.4748107     t=   319307.3
Qu      80968 E=     -400.9407158822 steps= 1056 RMS= 0.48823E-03 Markov E=    -401.4748107     t=   319311.2
Qu      80969 E=     -401.4729119691 steps=  483 RMS= 0.95974E-03 Markov E=    -401.4748107     t=   319312.7
Qu      80970 E=     -379.0418993245 steps=  463 RMS= 0.96186E-03 Markov E=    -401.4729120     t=   319314.0
Qu      80971 E=     -402.4135847519 steps=  737 RMS= 0.58156E-03 Markov E=    -401.4729120     t=   319316.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80972  did not converge
Qu      80972 E=   419037.8698477438 steps= 6878 RMS= 0.30373E-02 Markov E=    -402.4135848     t=   319347.3
Qu      80973 E=     -399.5797514271 steps=  485 RMS= 0.99435E-03 Markov E=    -402.4135848     t=   319348.8
Qu      80974 E=     -393.5517082054 steps=  663 RMS= 0.99575E-03 Markov E=    -402.4135848     t=   319351.0
Qu      80975 E=     -390.8632221396 steps=  506 RMS= 0.94903E-03 Markov E=    -402.4135848     t=   319352.5
Qu      80976 E=     -399.6220072917 steps=  611 RMS= 0.89251E-03 Markov E=    -402.4135848     t=   319354.4
Qu      80977 E=     -402.3320219245 steps=  923 RMS= 0.98931E-03 Markov E=    -402.4135848     t=   319357.8
Qu      80978 E=     -400.3408308296 steps=  633 RMS= 0.88635E-03 Markov E=    -402.3320219     t=   319359.8
Qu      80979 E=     -400.1548139409 steps=  615 RMS= 0.96287E-03 Markov E=    -402.3320219     t=   319361.7
Qu      80980 E=     -394.2478140200 steps=  746 RMS= 0.70420E-03 Markov E=    -402.3320219     t=   319364.2
Qu      80981 E=     -392.7364675874 steps=  544 RMS= 0.97195E-03 Markov E=    -402.3320219     t=   319365.9
Qu      80982 E=     -367.1816721702 steps= 1095 RMS= 0.95518E-03 Markov E=    -402.3320219     t=   319370.0
Qu      80983 E=     -392.7791007457 steps=  710 RMS= 0.83028E-03 Markov E=    -402.3320219     t=   319372.5
Qu      80984 E=     -401.4729162518 steps=  468 RMS= 0.89402E-03 Markov E=    -402.3320219     t=   319373.8
Qu      80985 E=     -402.4137218501 steps=  823 RMS= 0.80410E-03 Markov E=    -402.3320219     t=   319376.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   80986  did not converge
Qu      80986 E=     -383.1642599810 steps=  994 RMS= 0.26107E-02 Markov E=    -402.4137219     t=   319380.5
Qu      80987 E=     -379.2931073259 steps=  669 RMS= 0.93889E-03 Markov E=    -402.4137219     t=   319382.8
WARNING - Quench   80988  did not converge
Qu      80988 E=   969430.6696643884 steps=10000 RMS= 0.86785     Markov E=    -402.4137219     t=   319426.8
Qu      80989 E=     -394.0773189778 steps= 1306 RMS= 0.95060E-03 Markov E=    -402.4137219     t=   319431.6
Qu      80990 E=     -400.3407644116 steps=  967 RMS= 0.90238E-03 Markov E=    -402.4137219     t=   319435.3
Qu      80991 E=     -402.4136222342 steps=  534 RMS= 0.97752E-03 Markov E=    -402.4137219     t=   319437.0
Qu      80992 E=     -401.4729146725 steps=  762 RMS= 0.61482E-03 Markov E=    -402.4136222     t=   319439.6
Qu      80993 E=     -400.3408362010 steps=  648 RMS= 0.82594E-03 Markov E=    -402.4136222     t=   319441.8
Qu      80994 E=     -391.1326010911 steps=  622 RMS= 0.99521E-03 Markov E=    -402.4136222     t=   319443.8
Qu      80995 E=     -400.3408213999 steps=  379 RMS= 0.94995E-03 Markov E=    -402.4136222     t=   319444.8
Qu      80996 E=     -400.3408136134 steps=  386 RMS= 0.96752E-03 Markov E=    -402.4136222     t=   319445.9
Qu      80997 E=     -400.0654608578 steps=  753 RMS= 0.96930E-03 Markov E=    -400.3408136     t=   319448.5
Qu      80998 E=     -393.5134699709 steps=  765 RMS= 0.88991E-03 Markov E=    -400.0654609     t=   319451.1
Qu      80999 E=     -395.6876584280 steps=  367 RMS= 0.81412E-03 Markov E=    -400.0654609     t=   319452.1
Qu      81000 E=     -395.6025465015 steps=  958 RMS= 0.81422E-03 Markov E=    -400.0654609     t=   319455.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      81001 E=     -401.7901889900 steps=  443 RMS= 0.70946E-03 Markov E=    -400.0654609     t=   319456.9
Qu      81002 E=     -401.7915724735 steps=  873 RMS= 0.86968E-03 Markov E=    -401.7901890     t=   319460.0
Qu      81003 E=     -400.0627016240 steps=  517 RMS= 0.90488E-03 Markov E=    -401.7915725     t=   319461.6
Qu      81004 E=     -395.1855320388 steps=  755 RMS= 0.96998E-03 Markov E=    -401.7915725     t=   319464.2
Qu      81005 E=     -401.7901862068 steps=  789 RMS= 0.79501E-03 Markov E=    -401.7915725     t=   319467.0
Qu      81006 E=     -401.7901910028 steps=  484 RMS= 0.87006E-03 Markov E=    -401.7901862     t=   319468.4
Qu      81007 E=     -395.6887081423 steps=  701 RMS= 0.90879E-03 Markov E=    -401.7901910     t=   319470.8
Qu      81008 E=     -401.7901981665 steps=  447 RMS= 0.93978E-03 Markov E=    -401.7901910     t=   319472.1
Qu      81009 E=     -392.3039184223 steps=  404 RMS= 0.86261E-03 Markov E=    -401.7901982     t=   319473.2
Qu      81010 E=     -391.4334012299 steps=  813 RMS= 0.90661E-03 Markov E=    -401.7901982     t=   319476.1
Qu      81011 E=     -395.6876873543 steps=  437 RMS= 0.97621E-03 Markov E=    -401.7901982     t=   319477.3
Qu      81012 E=     -401.7901971322 steps=  461 RMS= 0.97820E-03 Markov E=    -401.7901982     t=   319478.6
Qu      81013 E=     -399.9832976403 steps=  652 RMS= 0.99885E-03 Markov E=    -401.7901971     t=   319480.9
Qu      81014 E=     -395.6876747956 steps=  577 RMS= 0.98730E-03 Markov E=    -401.7901971     t=   319482.7
Qu      81015 E=     -395.6876868955 steps=  481 RMS= 0.67893E-03 Markov E=    -401.7901971     t=   319484.1
Qu      81016 E=     -394.1435792711 steps=  460 RMS= 0.66199E-03 Markov E=    -401.7901971     t=   319485.4
Qu      81017 E=     -391.9678671389 steps=  695 RMS= 0.87902E-03 Markov E=    -401.7901971     t=   319487.8
Qu      81018 E=     -400.2587196073 steps=  727 RMS= 0.61058E-03 Markov E=    -401.7901971     t=   319490.3
Qu      81019 E=     2102.3415650075 steps=  671 RMS= 0.64895E-03 Markov E=    -401.7901971     t=   319492.6
Qu      81020 E=     -385.2599260773 steps=  936 RMS= 0.88424E-03 Markov E=    -401.7901971     t=   319496.0
Qu      81021 E=     -392.4016359396 steps=  632 RMS= 0.90575E-03 Markov E=    -401.7901971     t=   319498.0
Qu      81022 E=     -401.7901952491 steps=  552 RMS= 0.97560E-03 Markov E=    -401.7901971     t=   319499.7
Qu      81023 E=     -393.8715712428 steps=  730 RMS= 0.99038E-03 Markov E=    -401.7901952     t=   319502.3
Qu      81024 E=     -393.2839629251 steps=  682 RMS= 0.99413E-03 Markov E=    -401.7901952     t=   319504.6
Qu      81025 E=     -395.7791369275 steps=  619 RMS= 0.99489E-03 Markov E=    -401.7901952     t=   319506.6
Qu      81026 E=     2100.0552087165 steps=  600 RMS= 0.90136E-03 Markov E=    -401.7901952     t=   319508.6
Qu      81027 E=     -388.0353865348 steps=  430 RMS= 0.96839E-03 Markov E=    -401.7901952     t=   319509.8
Qu      81028 E=     -401.7901955695 steps=  515 RMS= 0.98336E-03 Markov E=    -401.7901952     t=   319511.4
Qu      81029 E=     -389.7182028616 steps=  853 RMS= 0.79410E-03 Markov E=    -401.7901956     t=   319514.5
Qu      81030 E=     -399.4278317772 steps=  779 RMS= 0.65990E-03 Markov E=    -401.7901956     t=   319517.3
Qu      81031 E=     -401.7901662358 steps=  344 RMS= 0.93128E-03 Markov E=    -401.7901956     t=   319518.1
WARNING - Quench   81032  did not converge
Qu      81032 E=   969214.9727246856 steps=10000 RMS=  4.1775     Markov E=    -401.7901662     t=   319563.1
Qu      81033 E=     -396.2339852911 steps=  616 RMS= 0.79126E-03 Markov E=    -401.7901662     t=   319565.1
Qu      81034 E=     -395.6876872182 steps=  444 RMS= 0.96562E-03 Markov E=    -401.7901662     t=   319566.4
Qu      81035 E=     -392.7665870090 steps=  832 RMS= 0.58218E-03 Markov E=    -401.7901662     t=   319569.4
Qu      81036 E=     -393.3133173983 steps=  699 RMS= 0.82803E-03 Markov E=    -401.7901662     t=   319571.7
Qu      81037 E=     -394.7345725003 steps=  710 RMS= 0.84636E-03 Markov E=    -401.7901662     t=   319574.1
Qu      81038 E=     -401.7902760376 steps=  522 RMS= 0.80680E-03 Markov E=    -401.7901662     t=   319575.7
Qu      81039 E=     -384.9051848341 steps=  865 RMS= 0.95088E-03 Markov E=    -401.7902760     t=   319578.8
Qu      81040 E=     -395.6876249468 steps=  540 RMS= 0.97581E-03 Markov E=    -401.7902760     t=   319580.5
Qu      81041 E=     -392.5571039663 steps=  643 RMS= 0.79625E-03 Markov E=    -401.7902760     t=   319582.6
Qu      81042 E=     -400.0446173133 steps=  472 RMS= 0.95722E-03 Markov E=    -401.7902760     t=   319584.0
Qu      81043 E=     -388.5985613841 steps=  819 RMS= 0.90920E-03 Markov E=    -401.7902760     t=   319586.8
Qu      81044 E=     2967.8729731363 steps=  681 RMS= 0.96821E-03 Markov E=    -401.7902760     t=   319589.1
Qu      81045 E=     -399.9833135439 steps=  659 RMS= 0.72961E-03 Markov E=    -401.7902760     t=   319591.3
Qu      81046 E=     -395.6876755271 steps=  447 RMS= 0.93741E-03 Markov E=    -401.7902760     t=   319592.6
Qu      81047 E=     -401.7901871878 steps=  528 RMS= 0.73658E-03 Markov E=    -401.7902760     t=   319594.2
WARNING - Quench   81048  did not converge
Qu      81048 E=   608683.5477181465 steps=10000 RMS= 0.20523     Markov E=    -401.7901872     t=   319639.1
Qu      81049 E=     -381.5352982212 steps=  668 RMS= 0.99513E-03 Markov E=    -401.7901872     t=   319641.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81050  did not converge
Qu      81050 E=   148657.2303485295 steps= 5256 RMS= 0.17301E-02 Markov E=    -401.7901872     t=   319665.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      81051 E=     3283.0013286158 steps=  901 RMS= 0.90775E-03 Markov E=    -401.7901872     t=   319668.5
Qu      81052 E=     -392.4920499628 steps=  836 RMS= 0.75503E-03 Markov E=    -401.7901872     t=   319671.5
Qu      81053 E=     -394.7697827140 steps=  396 RMS= 0.89444E-03 Markov E=    -401.7901872     t=   319672.6
Qu      81054 E=     -399.5913743860 steps=  476 RMS= 0.77457E-03 Markov E=    -401.7901872     t=   319673.9
Qu      81055 E=     -395.6876466477 steps=  560 RMS= 0.94821E-03 Markov E=    -401.7901872     t=   319675.7
Qu      81056 E=     2112.2691168918 steps=  803 RMS= 0.95692E-03 Markov E=    -401.7901872     t=   319678.7
Qu      81057 E=     -395.6890475245 steps=  528 RMS= 0.97927E-03 Markov E=    -401.7901872     t=   319680.3
Qu      81058 E=     -393.2472094840 steps=  443 RMS= 0.88237E-03 Markov E=    -401.7901872     t=   319681.5
Qu      81059 E=     -358.9163974833 steps=  834 RMS= 0.88217E-03 Markov E=    -401.7901872     t=   319684.4
Qu      81060 E=     -389.9824401506 steps=  641 RMS= 0.82590E-03 Markov E=    -401.7901872     t=   319686.5
Qu      81061 E=     -383.7215618804 steps=  679 RMS= 0.87308E-03 Markov E=    -401.7901872     t=   319688.8
Qu      81062 E=     -376.1989335397 steps=  824 RMS= 0.67938E-03 Markov E=    -401.7901872     t=   319691.8
Qu      81063 E=     -400.0626837536 steps=  600 RMS= 0.90718E-03 Markov E=    -401.7901872     t=   319693.7
Qu      81064 E=     -400.0626675850 steps=  353 RMS= 0.91703E-03 Markov E=    -401.7901872     t=   319694.7
Qu      81065 E=     -401.7901943593 steps=  400 RMS= 0.70687E-03 Markov E=    -400.0626676     t=   319695.8
Qu      81066 E=     -395.6876828607 steps=  706 RMS= 0.89383E-03 Markov E=    -401.7901944     t=   319698.2
Qu      81067 E=     -393.1600417354 steps=  918 RMS= 0.92966E-03 Markov E=    -401.7901944     t=   319701.4
Qu      81068 E=     -401.7901847314 steps=  354 RMS= 0.93841E-03 Markov E=    -401.7901944     t=   319702.3
Qu      81069 E=     -395.6876358176 steps=  532 RMS= 0.92703E-03 Markov E=    -401.7901847     t=   319704.0
Qu      81070 E=     -396.6406195330 steps=  400 RMS= 0.99760E-03 Markov E=    -401.7901847     t=   319705.1
Qu      81071 E=     -401.7773583461 steps=  562 RMS= 0.83298E-03 Markov E=    -401.7901847     t=   319706.8
Qu      81072 E=     -398.9832941786 steps=  663 RMS= 0.93165E-03 Markov E=    -401.7773583     t=   319709.1
Qu      81073 E=     -378.4512887220 steps=  545 RMS= 0.97846E-03 Markov E=    -401.7773583     t=   319710.7
Qu      81074 E=     -384.2750342263 steps=  830 RMS= 0.93627E-03 Markov E=    -401.7773583     t=   319713.6
Qu      81075 E=     -395.6876874573 steps=  506 RMS= 0.97836E-03 Markov E=    -401.7773583     t=   319715.2
Qu      81076 E=     -395.6876846009 steps=  496 RMS= 0.67992E-03 Markov E=    -401.7773583     t=   319716.6
Qu      81077 E=     -401.7901923984 steps=  555 RMS= 0.86741E-03 Markov E=    -401.7773583     t=   319718.4
Qu      81078 E=     -395.6876387794 steps=  391 RMS= 0.96944E-03 Markov E=    -401.7901924     t=   319719.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81079  did not converge
Qu      81079 E=      818.0623942989 steps=  104 RMS=  5603.4     Markov E=    -401.7901924     t=   319720.3
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81080  did not converge
Qu      81080 E=   147707.4283689487 steps= 4273 RMS= 0.34388E-02 Markov E=    -401.7901924     t=   319739.6
Qu      81081 E=     -391.0903490521 steps=  603 RMS= 0.87138E-03 Markov E=    -401.7901924     t=   319741.5
Qu      81082 E=     -391.8433438023 steps=  917 RMS= 0.67374E-03 Markov E=    -401.7901924     t=   319744.8
Qu      81083 E=     -401.7909156950 steps=  620 RMS= 0.98617E-03 Markov E=    -401.7901924     t=   319746.9
Qu      81084 E=     -400.8384674659 steps=  670 RMS= 0.85775E-03 Markov E=    -401.7909157     t=   319749.1
Qu      81085 E=     -399.9892057847 steps=  941 RMS= 0.76614E-03 Markov E=    -400.8384675     t=   319752.5
Qu      81086 E=   159518.6576273446 steps= 5868 RMS= 0.97017E-03 Markov E=    -399.9892058     t=   319778.9
Qu      81087 E=     -399.9833118644 steps=  550 RMS= 0.93882E-03 Markov E=    -399.9892058     t=   319780.6
Qu      81088 E=     -399.9833160491 steps=  529 RMS= 0.83943E-03 Markov E=    -399.9833119     t=   319782.2
Qu      81089 E=     -399.9832838146 steps=  626 RMS= 0.99517E-03 Markov E=    -399.9833160     t=   319784.2
Qu      81090 E=     -400.0446245858 steps=  459 RMS= 0.94209E-03 Markov E=    -399.9832838     t=   319785.6
Qu      81091 E=     -400.0446266374 steps=  407 RMS= 0.94272E-03 Markov E=    -400.0446246     t=   319786.7
Qu      81092 E=     -400.0446312728 steps=  605 RMS= 0.82528E-03 Markov E=    -400.0446266     t=   319788.7
Qu      81093 E=     -400.0446260618 steps=  487 RMS= 0.98326E-03 Markov E=    -400.0446313     t=   319790.1
Qu      81094 E=     -399.9832873448 steps=  644 RMS= 0.91763E-03 Markov E=    -400.0446261     t=   319792.3
Qu      81095 E=     -394.4747109313 steps=  585 RMS= 0.99082E-03 Markov E=    -399.9832873     t=   319794.2
Qu      81096 E=     -394.7388429800 steps=  478 RMS= 0.99091E-03 Markov E=    -399.9832873     t=   319795.6
Qu      81097 E=     -399.9843147380 steps=  506 RMS= 0.97578E-03 Markov E=    -399.9832873     t=   319797.2
Qu      81098 E=     -394.8744627445 steps=  621 RMS= 0.83660E-03 Markov E=    -399.9843147     t=   319799.2
Qu      81099 E=     -399.8403031615 steps=  410 RMS= 0.96032E-03 Markov E=    -399.9843147     t=   319800.3
Qu      81100 E=     -399.9178343602 steps=  309 RMS= 0.93240E-03 Markov E=    -399.8403032     t=   319801.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      81101 E=     -399.8762636720 steps=  612 RMS= 0.89819E-03 Markov E=    -399.9178344     t=   319803.1
Qu      81102 E=     -387.3743300554 steps=  727 RMS= 0.54563E-03 Markov E=    -399.8762637     t=   319805.6
Qu      81103 E=     -399.9178492713 steps=  455 RMS= 0.95649E-03 Markov E=    -399.8762637     t=   319806.9
Qu      81104 E=     -399.8403310064 steps=  985 RMS= 0.85348E-03 Markov E=    -399.9178493     t=   319810.5
Qu      81105 E=     -399.8403112772 steps=  343 RMS= 0.80511E-03 Markov E=    -399.8403310     t=   319811.4
Qu      81106 E=     -399.9178546384 steps=  420 RMS= 0.98702E-03 Markov E=    -399.8403113     t=   319812.6
Qu      81107 E=     -399.9178532177 steps=  432 RMS= 0.74338E-03 Markov E=    -399.9178546     t=   319813.8
Qu      81108 E=     -390.0468991647 steps=  819 RMS= 0.92041E-03 Markov E=    -399.9178532     t=   319816.7
Qu      81109 E=     -398.2714573770 steps=  476 RMS= 0.98404E-03 Markov E=    -399.9178532     t=   319818.1
Qu      81110 E=     -399.8402891001 steps=  685 RMS= 0.69396E-03 Markov E=    -399.9178532     t=   319820.5
Qu      81111 E=     -399.8403057534 steps=  307 RMS= 0.80699E-03 Markov E=    -399.8402891     t=   319821.2
Qu      81112 E=     -394.0606937819 steps=  393 RMS= 0.95224E-03 Markov E=    -399.8403058     t=   319822.3
Qu      81113 E=     -399.8403030269 steps=  358 RMS= 0.85120E-03 Markov E=    -399.8403058     t=   319823.2
Qu      81114 E=     -394.6558472912 steps=  963 RMS= 0.88781E-03 Markov E=    -399.8403030     t=   319826.7
Qu      81115 E=     -399.9183893624 steps=  435 RMS= 0.87459E-03 Markov E=    -399.8403030     t=   319827.9
Qu      81116 E=     -399.8402881728 steps=  681 RMS= 0.87054E-03 Markov E=    -399.9183894     t=   319830.2
Qu      81117 E=     -381.1256243226 steps=  605 RMS= 0.99978E-03 Markov E=    -399.8402882     t=   319832.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81118  did not converge
Qu      81118 E=   419040.4579733429 steps= 8534 RMS= 0.10026E-01 Markov E=    -399.8402882     t=   319869.4
Qu      81119 E=     -379.0136512473 steps=  610 RMS= 0.72912E-03 Markov E=    -399.8402882     t=   319871.3
Qu      81120 E=     -399.8403123064 steps=  744 RMS= 0.58967E-03 Markov E=    -399.8402882     t=   319873.9
Qu      81121 E=     -391.8743572354 steps=  533 RMS= 0.90942E-03 Markov E=    -399.8403123     t=   319875.5
Qu      81122 E=     -398.2714720693 steps=  487 RMS= 0.92418E-03 Markov E=    -399.8403123     t=   319877.0
Qu      81123 E=     -398.1514144837 steps=  489 RMS= 0.93532E-03 Markov E=    -398.2714721     t=   319878.4
Qu      81124 E=     -398.1396666697 steps=  413 RMS= 0.85379E-03 Markov E=    -398.1514145     t=   319879.6
Qu      81125 E=     -390.1311631587 steps=  571 RMS= 0.78059E-03 Markov E=    -398.1396667     t=   319881.4
Qu      81126 E=     -386.2903821239 steps=  707 RMS= 0.88968E-03 Markov E=    -398.1396667     t=   319883.8
Qu      81127 E=     -398.1514120783 steps=  740 RMS= 0.86782E-03 Markov E=    -398.1396667     t=   319886.4
Qu      81128 E=     -398.2714566003 steps=  627 RMS= 0.93647E-03 Markov E=    -398.1514121     t=   319888.5
Qu      81129 E=     -398.1513588545 steps=  390 RMS= 0.97633E-03 Markov E=    -398.2714566     t=   319889.5
Qu      81130 E=     -389.8857351540 steps=  555 RMS= 0.82601E-03 Markov E=    -398.1513589     t=   319891.3
Qu      81131 E=     -387.8972244840 steps=  582 RMS= 0.91012E-03 Markov E=    -398.1513589     t=   319893.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81132  did not converge
Qu      81132 E=  1070591.4588402730 steps= 5874 RMS= 0.12584E-01 Markov E=    -398.1513589     t=   319919.7
Qu      81133 E=     -390.0481340299 steps=  713 RMS= 0.72081E-03 Markov E=    -398.1513589     t=   319922.2
Qu      81134 E=     -384.7035870805 steps=  476 RMS= 0.97402E-03 Markov E=    -398.1513589     t=   319923.6
Qu      81135 E=     -390.5036828619 steps=  671 RMS= 0.96530E-03 Markov E=    -398.1513589     t=   319925.8
Qu      81136 E=     -386.2903901125 steps=  773 RMS= 0.89132E-03 Markov E=    -398.1513589     t=   319928.4
Qu      81137 E=     -387.8035064796 steps=  746 RMS= 0.97787E-03 Markov E=    -398.1513589     t=   319930.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81138  did not converge
Qu      81138 E=   426569.2840977306 steps= 6462 RMS= 0.66789E-02 Markov E=    -398.1513589     t=   319959.8
Qu      81139 E=     -398.1396895893 steps=  676 RMS= 0.78689E-03 Markov E=    -398.1513589     t=   319962.2
Qu      81140 E=     -398.1513965097 steps=  696 RMS= 0.80020E-03 Markov E=    -398.1396896     t=   319964.6
Qu      81141 E=     -392.3338370894 steps=  528 RMS= 0.99170E-03 Markov E=    -398.1513965     t=   319966.2
Qu      81142 E=     -390.0662817137 steps=  516 RMS= 0.95188E-03 Markov E=    -398.1513965     t=   319967.8
Qu      81143 E=     -390.1311994054 steps=  540 RMS= 0.65896E-03 Markov E=    -398.1513965     t=   319969.5
Qu      81144 E=     -393.3140568757 steps= 1034 RMS= 0.53017E-03 Markov E=    -398.1513965     t=   319973.5
Qu      81145 E=     -387.2738935490 steps=  712 RMS= 0.89174E-03 Markov E=    -398.1513965     t=   319975.9
Qu      81146 E=     -386.1596692410 steps=  473 RMS= 0.86643E-03 Markov E=    -398.1513965     t=   319977.3
Qu      81147 E=     -398.2714731190 steps=  623 RMS= 0.99592E-03 Markov E=    -398.1513965     t=   319979.4
Qu      81148 E=     -397.8144432466 steps=  629 RMS= 0.77072E-03 Markov E=    -398.2714731     t=   319981.4
Qu      81149 E=     2100.0459916058 steps=  739 RMS= 0.99039E-03 Markov E=    -398.2714731     t=   319984.0
Qu      81150 E=     -398.2714612554 steps=  577 RMS= 0.91894E-03 Markov E=    -398.2714731     t=   319985.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      81151 E=     -398.1514012538 steps=  457 RMS= 0.85223E-03 Markov E=    -398.2714613     t=   319987.2
Qu      81152 E=     -375.9143521007 steps=  560 RMS= 0.94007E-03 Markov E=    -398.1514013     t=   319988.9
Qu      81153 E=     -388.8745348599 steps=  604 RMS= 0.99474E-03 Markov E=    -398.1514013     t=   319990.9
Qu      81154 E=     2975.8609460218 steps=  968 RMS= 0.99305E-03 Markov E=    -398.1514013     t=   319994.5
WARNING - Quench   81155  did not converge
Qu      81155 E=   969221.2919870373 steps=10000 RMS= 0.42320     Markov E=    -398.1514013     t=   320039.8
Qu      81156 E=     -388.4199005552 steps=  678 RMS= 0.99526E-03 Markov E=    -398.1514013     t=   320042.0
Qu      81157 E=     -389.5341805318 steps=  724 RMS= 0.90688E-03 Markov E=    -398.1514013     t=   320044.4
Qu      81158 E=     -394.5683973964 steps=  526 RMS= 0.94025E-03 Markov E=    -398.1514013     t=   320046.0
Qu      81159 E=     -397.9576418372 steps=  490 RMS= 0.83223E-03 Markov E=    -398.1514013     t=   320047.4
Qu      81160 E=     -398.1397159277 steps=  729 RMS= 0.99560E-03 Markov E=    -397.9576418     t=   320049.9
Qu      81161 E=     -398.1397171215 steps=  431 RMS= 0.78829E-03 Markov E=    -398.1397159     t=   320051.2
Qu      81162 E=     -400.1333723718 steps=  679 RMS= 0.96073E-03 Markov E=    -398.1397171     t=   320053.5
Qu      81163 E=     -395.5431039500 steps=  730 RMS= 0.87441E-03 Markov E=    -400.1333724     t=   320055.9
Qu      81164 E=     -391.2585892531 steps=  491 RMS= 0.72297E-03 Markov E=    -400.1333724     t=   320057.3
WARNING - Quench   81165  did not converge
Qu      81165 E=   969432.1980008364 steps=10000 RMS=  2.8611     Markov E=    -400.1333724     t=   320101.3
Qu      81166 E=     -391.2259916834 steps=  788 RMS= 0.60737E-03 Markov E=    -400.1333724     t=   320104.0
Qu      81167 E=     -397.4777819635 steps=  386 RMS= 0.96120E-03 Markov E=    -400.1333724     t=   320105.1
Qu      81168 E=     -400.1333164192 steps=  341 RMS= 0.98237E-03 Markov E=    -400.1333724     t=   320105.9
Qu      81169 E=     -398.8605344552 steps=  415 RMS= 0.95500E-03 Markov E=    -400.1333164     t=   320107.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81170  did not converge
Qu      81170 E=   552112.3642762315 steps= 7814 RMS= 0.65190E-02 Markov E=    -400.1333164     t=   320143.0
Qu      81171 E=     -400.1333554233 steps=  365 RMS= 0.85423E-03 Markov E=    -400.1333164     t=   320144.0
Qu      81172 E=     -399.7525439553 steps=  623 RMS= 0.90735E-03 Markov E=    -400.1333554     t=   320146.0
Qu      81173 E=     -391.3935460171 steps=  765 RMS= 0.79929E-03 Markov E=    -399.7525440     t=   320148.7
Qu      81174 E=     -393.8313489899 steps=  522 RMS= 0.97213E-03 Markov E=    -399.7525440     t=   320150.4
Qu      81175 E=     -399.7524792735 steps=  712 RMS= 0.97813E-03 Markov E=    -399.7525440     t=   320152.8
Qu      81176 E=     -399.6674906916 steps=  461 RMS= 0.96615E-03 Markov E=    -399.7524793     t=   320154.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81177  did not converge
Qu      81177 E=   557906.4843725592 steps= 8201 RMS= 0.70928E-02 Markov E=    -399.6674907     t=   320190.8
Qu      81178 E=     -395.6752729961 steps= 1112 RMS= 0.99792E-03 Markov E=    -399.6674907     t=   320194.9
Qu      81179 E=     -399.8128730752 steps=  716 RMS= 0.97003E-03 Markov E=    -399.6674907     t=   320197.3
Qu      81180 E=     -399.7524956526 steps=  498 RMS= 0.87816E-03 Markov E=    -399.8128731     t=   320198.8
Qu      81181 E=     -390.1194973788 steps=  924 RMS= 0.68426E-03 Markov E=    -399.7524957     t=   320202.0
Qu      81182 E=     -391.5456486691 steps=  471 RMS= 0.83361E-03 Markov E=    -399.7524957     t=   320203.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81183  did not converge
Qu      81183 E=   552118.0495068530 steps= 6748 RMS= 0.67870E-02 Markov E=    -399.7524957     t=   320233.8
Qu      81184 E=     -390.9817635912 steps=  622 RMS= 0.60640E-03 Markov E=    -399.7524957     t=   320235.8
Qu      81185 E=     -397.0503197906 steps=  641 RMS= 0.78944E-03 Markov E=    -399.7524957     t=   320237.8
Qu      81186 E=     -400.1333645298 steps=  383 RMS= 0.79289E-03 Markov E=    -399.7524957     t=   320238.9
Qu      81187 E=     -391.2589397606 steps=  611 RMS= 0.76898E-03 Markov E=    -400.1333645     t=   320240.8
Qu      81188 E=     -386.3175900251 steps=  874 RMS= 0.91315E-03 Markov E=    -400.1333645     t=   320243.8
Qu      81189 E=     -394.2213311352 steps=  426 RMS= 0.73662E-03 Markov E=    -400.1333645     t=   320245.0
Qu      81190 E=     -394.2213252681 steps=  496 RMS= 0.99744E-03 Markov E=    -400.1333645     t=   320246.5
Qu      81191 E=     -398.5027628306 steps=  564 RMS= 0.99081E-03 Markov E=    -400.1333645     t=   320248.2
Qu      81192 E=     -389.8556003338 steps=  550 RMS= 0.87681E-03 Markov E=    -400.1333645     t=   320249.9
Qu      81193 E=     -388.2096350564 steps=  478 RMS= 0.97499E-03 Markov E=    -400.1333645     t=   320251.3
Qu      81194 E=     -394.5425530495 steps=  411 RMS= 0.94113E-03 Markov E=    -400.1333645     t=   320252.4
Qu      81195 E=     -400.1333661800 steps=  463 RMS= 0.78998E-03 Markov E=    -400.1333645     t=   320253.8
Qu      81196 E=     -384.7517108101 steps=  687 RMS= 0.72657E-03 Markov E=    -400.1333662     t=   320256.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81197  did not converge
Qu      81197 E=   552120.1207675381 steps= 6732 RMS= 0.74169E-01 Markov E=    -400.1333662     t=   320286.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81198  did not converge
Qu      81198 E=     -394.6280288394 steps=  993 RMS= 0.13240     Markov E=    -400.1333662     t=   320290.2
Qu      81199 E=     -381.0723079574 steps=  912 RMS= 0.52643E-03 Markov E=    -400.1333662     t=   320293.3
Qu      81200 E=     -400.1333554476 steps=  347 RMS= 0.96885E-03 Markov E=    -400.1333662     t=   320294.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      81201 E=     -391.7340174794 steps=  656 RMS= 0.68880E-03 Markov E=    -400.1333554     t=   320296.3
Qu      81202 E=     -388.7996512220 steps=  687 RMS= 0.72410E-03 Markov E=    -400.1333554     t=   320298.5
Qu      81203 E=     -394.8429044509 steps=  706 RMS= 0.94079E-03 Markov E=    -400.1333554     t=   320300.9
Qu      81204 E=     -395.6819771321 steps=  743 RMS= 0.98127E-03 Markov E=    -400.1333554     t=   320303.4
Qu      81205 E=   159778.1589152457 steps= 3923 RMS= 0.99578E-03 Markov E=    -400.1333554     t=   320320.7
Qu      81206 E=     -384.9193986944 steps=  674 RMS= 0.99783E-03 Markov E=    -400.1333554     t=   320322.8
Qu      81207 E=     -400.1333702274 steps=  597 RMS= 0.97989E-03 Markov E=    -400.1333554     t=   320324.7
Qu      81208 E=     -392.0041117669 steps=  508 RMS= 0.89749E-03 Markov E=    -400.1333702     t=   320326.2
Qu      81209 E=     -369.6184823451 steps=  793 RMS= 0.69424E-03 Markov E=    -400.1333702     t=   320329.0
Qu      81210 E=     -391.7340058250 steps=  600 RMS= 0.92406E-03 Markov E=    -400.1333702     t=   320330.9
Qu      81211 E=     -398.8605368026 steps=  485 RMS= 0.77567E-03 Markov E=    -400.1333702     t=   320332.4
Qu      81212 E=     -379.8558016301 steps=  596 RMS= 0.97007E-03 Markov E=    -398.8605368     t=   320334.2
Qu      81213 E=     -399.8522699047 steps=  702 RMS= 0.96118E-03 Markov E=    -398.8605368     t=   320336.5
Qu      81214 E=     -387.7400657633 steps=  751 RMS= 0.94724E-03 Markov E=    -399.8522699     t=   320339.0
Qu      81215 E=     -399.9412278326 steps=  605 RMS= 0.88166E-03 Markov E=    -399.8522699     t=   320341.0
Qu      81216 E=     -383.0541927416 steps=  499 RMS= 0.94647E-03 Markov E=    -399.9412278     t=   320342.5
Qu      81217 E=     -398.0371183667 steps=  803 RMS= 0.90781E-03 Markov E=    -399.9412278     t=   320345.2
Qu      81218 E=     -395.5805505899 steps=  818 RMS= 0.90004E-03 Markov E=    -399.9412278     t=   320348.1
Qu      81219 E=     2097.1584446235 steps=  556 RMS= 0.91401E-03 Markov E=    -399.9412278     t=   320349.8
Qu      81220 E=     -395.5498725230 steps=  486 RMS= 0.73783E-03 Markov E=    -399.9412278     t=   320351.2
Qu      81221 E=     -385.4621913095 steps=  707 RMS= 0.94383E-03 Markov E=    -399.9412278     t=   320353.5
Qu      81222 E=     -395.3858180786 steps=  422 RMS= 0.93107E-03 Markov E=    -399.9412278     t=   320354.6
Qu      81223 E=     -390.3911713111 steps=  660 RMS= 0.95648E-03 Markov E=    -399.9412278     t=   320356.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81224  did not converge
Qu      81224 E=   552116.3026923130 steps= 7429 RMS= 0.64230E-01 Markov E=    -399.9412278     t=   320390.2
Qu      81225 E=     -389.3991156373 steps=  693 RMS= 0.95099E-03 Markov E=    -399.9412278     t=   320392.4
Qu      81226 E=     -391.9950456947 steps=  516 RMS= 0.80082E-03 Markov E=    -399.9412278     t=   320394.0
Qu      81227 E=     -395.3858251246 steps=  384 RMS= 0.96083E-03 Markov E=    -399.9412278     t=   320395.0
Qu      81228 E=     -399.9412142806 steps=  450 RMS= 0.99653E-03 Markov E=    -399.9412278     t=   320396.3
Qu      81229 E=     -392.4195042445 steps=  711 RMS= 0.92039E-03 Markov E=    -399.9412143     t=   320398.7
Qu      81230 E=     1587.8289950434 steps=  741 RMS= 0.73982E-03 Markov E=    -399.9412143     t=   320401.2
Qu      81231 E=     -392.3267922700 steps=  574 RMS= 0.97493E-03 Markov E=    -399.9412143     t=   320403.0
Qu      81232 E=     -385.7746918941 steps=  617 RMS= 0.65593E-03 Markov E=    -399.9412143     t=   320404.9
Qu      81233 E=     -392.7142836465 steps=  765 RMS= 0.96772E-03 Markov E=    -399.9412143     t=   320407.3
Qu      81234 E=     -382.0844562564 steps=  622 RMS= 0.88337E-03 Markov E=    -399.9412143     t=   320409.3
Qu      81235 E=     -399.9412170031 steps=  514 RMS= 0.95879E-03 Markov E=    -399.9412143     t=   320410.8
Qu      81236 E=     -393.6585866529 steps=  633 RMS= 0.83465E-03 Markov E=    -399.9412170     t=   320412.9
Qu      81237 E=     -399.9178319363 steps=  383 RMS= 0.94476E-03 Markov E=    -399.9412170     t=   320413.9
Qu      81238 E=     -399.9178137108 steps=  464 RMS= 0.93677E-03 Markov E=    -399.9178319     t=   320415.2
WARNING - Quench   81239  did not converge
Qu      81239 E=  1048804.6230028930 steps=10000 RMS= 0.63321     Markov E=    -399.9178137     t=   320455.8
Qu      81240 E=     -386.4063279294 steps=  804 RMS= 0.97021E-03 Markov E=    -399.9178137     t=   320458.6
Qu      81241 E=     -399.8475724081 steps=  943 RMS= 0.90341E-03 Markov E=    -399.9178137     t=   320462.0
Qu      81242 E=     -378.5438082806 steps=  823 RMS= 0.87828E-03 Markov E=    -399.8475724     t=   320464.6
Qu      81243 E=     -399.9178561071 steps=  665 RMS= 0.96802E-03 Markov E=    -399.8475724     t=   320466.8
Qu      81244 E=     -398.1514131838 steps=  532 RMS= 0.91971E-03 Markov E=    -399.9178561     t=   320468.5
Qu      81245 E=     -399.9179496165 steps=  585 RMS= 0.96866E-03 Markov E=    -399.9178561     t=   320470.4
Qu      81246 E=     -399.8403123885 steps=  663 RMS= 0.86689E-03 Markov E=    -399.9179496     t=   320472.6
Qu      81247 E=     -392.7163952412 steps=  498 RMS= 0.79107E-03 Markov E=    -399.8403124     t=   320474.0
Qu      81248 E=     -399.9178211113 steps=  361 RMS= 0.92204E-03 Markov E=    -399.8403124     t=   320475.0
Qu      81249 E=     -386.0981256111 steps=  741 RMS= 0.89879E-03 Markov E=    -399.9178211     t=   320477.5
Qu      81250 E=     -385.1307814620 steps=  455 RMS= 0.93198E-03 Markov E=    -399.9178211     t=   320478.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      81251 E=     -399.9153677794 steps=  510 RMS= 0.98532E-03 Markov E=    -399.9178211     t=   320480.2
Qu      81252 E=     -399.9178562130 steps=  437 RMS= 0.64558E-03 Markov E=    -399.9153678     t=   320481.5
Qu      81253 E=     2970.0871579219 steps=  889 RMS= 0.42360E-03 Markov E=    -399.9178562     t=   320484.7
Qu      81254 E=     -399.9178120238 steps=  370 RMS= 0.77652E-03 Markov E=    -399.9178562     t=   320485.6
Qu      81255 E=     -399.9178233812 steps=  375 RMS= 0.98263E-03 Markov E=    -399.9178120     t=   320486.6
Qu      81256 E=     -381.2719410035 steps=  915 RMS= 0.98999E-03 Markov E=    -399.9178234     t=   320490.0
Qu      81257 E=     -398.1635019259 steps=  586 RMS= 0.84966E-03 Markov E=    -399.9178234     t=   320491.9
Qu      81258 E=     -398.1635477655 steps=  441 RMS= 0.98422E-03 Markov E=    -398.1635019     t=   320493.1
Qu      81259 E=     -398.1635184774 steps=  426 RMS= 0.99989E-03 Markov E=    -398.1635478     t=   320494.3
Qu      81260 E=     -396.3469282804 steps=  701 RMS= 0.86714E-03 Markov E=    -398.1635185     t=   320496.7
Qu      81261 E=     -398.1635393849 steps=  515 RMS= 0.86870E-03 Markov E=    -398.1635185     t=   320498.3
Qu      81262 E=     -389.0414230855 steps=  700 RMS= 0.77836E-03 Markov E=    -398.1635394     t=   320500.6
Qu      81263 E=     -398.1635378048 steps=  595 RMS= 0.88587E-03 Markov E=    -398.1635394     t=   320502.5
Qu      81264 E=     3268.4393171942 steps=  458 RMS= 0.94054E-03 Markov E=    -398.1635378     t=   320503.8
Qu      81265 E=     -398.1635123709 steps=  340 RMS= 0.97898E-03 Markov E=    -398.1635378     t=   320504.7
Qu      81266 E=     -390.1057156905 steps=  514 RMS= 0.97531E-03 Markov E=    -398.1635124     t=   320506.2
Qu      81267 E=     -396.7642044346 steps=  556 RMS= 0.73786E-03 Markov E=    -398.1635124     t=   320508.0
Qu      81268 E=     -390.6337130046 steps=  476 RMS= 0.90235E-03 Markov E=    -398.1635124     t=   320509.3
Qu      81269 E=     -393.2886246665 steps=  712 RMS= 0.88702E-03 Markov E=    -398.1635124     t=   320511.7
WARNING - Quench   81270  did not converge
Qu      81270 E=   969433.1628538442 steps=10000 RMS=  4.3127     Markov E=    -398.1635124     t=   320554.6
Qu      81271 E=     -393.2886699172 steps=  605 RMS= 0.64140E-03 Markov E=    -398.1635124     t=   320556.6
Qu      81272 E=     -391.7380335146 steps=  464 RMS= 0.96515E-03 Markov E=    -398.1635124     t=   320557.9
Qu      81273 E=     -391.0841914686 steps=  615 RMS= 0.99864E-03 Markov E=    -398.1635124     t=   320559.9
Qu      81274 E=     -396.6274379625 steps=  382 RMS= 0.95374E-03 Markov E=    -398.1635124     t=   320560.9
Qu      81275 E=     -386.7321295459 steps=  423 RMS= 0.86992E-03 Markov E=    -396.6274380     t=   320562.0
Qu      81276 E=     -396.7965542905 steps=  359 RMS= 0.85312E-03 Markov E=    -396.6274380     t=   320563.0
Qu      81277 E=     -396.7966237578 steps=  742 RMS= 0.98163E-03 Markov E=    -396.7965543     t=   320565.5
Qu      81278 E=     -387.1603518844 steps=  604 RMS= 0.98238E-03 Markov E=    -396.7966238     t=   320567.5
Qu      81279 E=     -393.9169220271 steps=  620 RMS= 0.88544E-03 Markov E=    -396.7966238     t=   320569.5
Qu      81280 E=     -390.2639178247 steps=  842 RMS= 0.78774E-03 Markov E=    -396.7966238     t=   320572.5
Qu      81281 E=     -396.7965782666 steps=  454 RMS= 0.94090E-03 Markov E=    -396.7966238     t=   320573.8
Qu      81282 E=     -388.1297055183 steps=  510 RMS= 0.74305E-03 Markov E=    -396.7965783     t=   320575.3
Qu      81283 E=     -388.7500390779 steps=  593 RMS= 0.90069E-03 Markov E=    -396.7965783     t=   320577.1
Qu      81284 E=     -388.7492933979 steps=  672 RMS= 0.84489E-03 Markov E=    -396.7965783     t=   320579.4
Qu      81285 E=     -390.1958241566 steps=  753 RMS= 0.92093E-03 Markov E=    -396.7965783     t=   320581.9
Qu      81286 E=     2096.1700720922 steps=  660 RMS= 0.73236E-03 Markov E=    -396.7965783     t=   320584.1
Qu      81287 E=     -396.7965752705 steps=  396 RMS= 0.93464E-03 Markov E=    -396.7965783     t=   320585.2
Qu      81288 E=     -387.4475596592 steps=  836 RMS= 0.84553E-03 Markov E=    -396.7965753     t=   320588.1
WARNING - Quench   81289  did not converge
Qu      81289 E=   969212.1087329754 steps=10000 RMS= 0.13990     Markov E=    -396.7965753     t=   320632.1
Qu      81290 E=     -390.7446543414 steps=  627 RMS= 0.88249E-03 Markov E=    -396.7965753     t=   320634.2
Qu      81291 E=     -388.3862681257 steps=  846 RMS= 0.84774E-03 Markov E=    -396.7965753     t=   320637.2
Qu      81292 E=     -389.2917403781 steps=  341 RMS= 0.95030E-03 Markov E=    -396.7965753     t=   320638.0
Qu      81293 E=     -395.2034371276 steps=  767 RMS= 0.96869E-03 Markov E=    -396.7965753     t=   320640.7
Qu      81294 E=     -393.9370844995 steps=  432 RMS= 0.95626E-03 Markov E=    -396.7965753     t=   320641.9
Qu      81295 E=     -396.0156493200 steps=  489 RMS= 0.96921E-03 Markov E=    -396.7965753     t=   320643.3
Qu      81296 E=     -396.0156236091 steps=  322 RMS= 0.90897E-03 Markov E=    -396.0156493     t=   320644.1
WARNING - Quench   81297  did not converge
Qu      81297 E=  1458377.5993717280 steps=10000 RMS= 0.78360     Markov E=    -396.0156236     t=   320688.5
Qu      81298 E=     -384.0850747593 steps=  731 RMS= 0.87260E-03 Markov E=    -396.0156236     t=   320690.9
Qu      81299 E=     -386.7102029356 steps=  456 RMS= 0.81354E-03 Markov E=    -396.0156236     t=   320692.2
Qu      81300 E=     -398.1634846916 steps=  450 RMS= 0.96461E-03 Markov E=    -396.0156236     t=   320693.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      81301 E=     -392.9484992941 steps=  556 RMS= 0.93718E-03 Markov E=    -398.1634847     t=   320695.3
Qu      81302 E=     -398.1635369501 steps=  683 RMS= 0.95797E-03 Markov E=    -398.1634847     t=   320697.5
Qu      81303 E=     -390.5092064821 steps=  840 RMS= 0.73357E-03 Markov E=    -398.1635370     t=   320700.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81304  did not converge
Qu      81304 E=   429919.8799566193 steps= 8638 RMS= 0.42831E-02 Markov E=    -398.1635370     t=   320738.2
Qu      81305 E=     -398.1635229034 steps=  429 RMS= 0.88866E-03 Markov E=    -398.1635370     t=   320739.4
Qu      81306 E=     -398.1635153533 steps=  391 RMS= 0.94888E-03 Markov E=    -398.1635229     t=   320740.5
Qu      81307 E=     -392.0757124830 steps=  958 RMS= 0.91180E-03 Markov E=    -398.1635154     t=   320744.0
Qu      81308 E=     -397.5929721622 steps=  587 RMS= 0.89687E-03 Markov E=    -398.1635154     t=   320745.8
Qu      81309 E=     -397.6894821715 steps=  389 RMS= 0.99664E-03 Markov E=    -397.5929722     t=   320746.8
Qu      81310 E=     -389.8760421452 steps=  974 RMS= 0.78711E-03 Markov E=    -397.6894822     t=   320750.3
Qu      81311 E=     -396.0504497666 steps=  623 RMS= 0.85168E-03 Markov E=    -397.6894822     t=   320752.3
Qu      81312 E=     -397.6311519170 steps=  702 RMS= 0.95314E-03 Markov E=    -397.6894822     t=   320754.5
Qu      81313 E=     -399.8403168554 steps=  547 RMS= 0.84916E-03 Markov E=    -397.6311519     t=   320756.2
Qu      81314 E=     -399.8403006278 steps=  553 RMS= 0.99388E-03 Markov E=    -399.8403169     t=   320758.0
Qu      81315 E=     -392.6293192677 steps=  486 RMS= 0.94811E-03 Markov E=    -399.8403006     t=   320759.3
Qu      81316 E=     3280.1944679033 steps=  627 RMS= 0.99898E-03 Markov E=    -399.8403006     t=   320761.4
Qu      81317 E=     -399.7543581741 steps=  553 RMS= 0.96734E-03 Markov E=    -399.8403006     t=   320763.1
Qu      81318 E=     -397.6616498543 steps=  595 RMS= 0.85037E-03 Markov E=    -399.7543582     t=   320765.0
Qu      81319 E=     -399.9178407486 steps=  445 RMS= 0.93061E-03 Markov E=    -399.7543582     t=   320766.2
Qu      81320 E=     -393.0410595179 steps=  569 RMS= 0.91347E-03 Markov E=    -399.9178407     t=   320768.0
Qu      81321 E=     -392.5877658368 steps=  901 RMS= 0.97992E-03 Markov E=    -399.9178407     t=   320771.3
Qu      81322 E=     -401.6547937837 steps=  677 RMS= 0.89694E-03 Markov E=    -399.9178407     t=   320773.6
Qu      81323 E=     -385.3653197259 steps=  598 RMS= 0.99269E-03 Markov E=    -401.6547938     t=   320775.5
Qu      81324 E=     -386.8643245262 steps=  618 RMS= 0.90461E-03 Markov E=    -401.6547938     t=   320777.5
Qu      81325 E=     1193.2082633149 steps=  930 RMS= 0.48695E-03 Markov E=    -401.6547938     t=   320780.7
Qu      81326 E=     -395.5967381381 steps=  726 RMS= 0.95504E-03 Markov E=    -401.6547938     t=   320783.1
Qu      81327 E=     -385.7682975826 steps=  709 RMS= 0.96080E-03 Markov E=    -401.6547938     t=   320785.4
Qu      81328 E=     -393.9323557547 steps= 1080 RMS= 0.62642E-03 Markov E=    -401.6547938     t=   320789.5
Qu      81329 E=     -389.6624396858 steps=  566 RMS= 0.74222E-03 Markov E=    -401.6547938     t=   320791.2
Qu      81330 E=     -395.5498601654 steps=  487 RMS= 0.99302E-03 Markov E=    -401.6547938     t=   320792.6
Qu      81331 E=     -399.9412208188 steps=  701 RMS= 0.96107E-03 Markov E=    -401.6547938     t=   320795.0
Qu      81332 E=     -383.4904265106 steps=  713 RMS= 0.92610E-03 Markov E=    -401.6547938     t=   320797.4
Qu      81333 E=     -395.6752243353 steps=  716 RMS= 0.78024E-03 Markov E=    -401.6547938     t=   320799.8
Qu      81334 E=     -387.0006572645 steps=  590 RMS= 0.94959E-03 Markov E=    -401.6547938     t=   320801.7
Qu      81335 E=     -390.1535457957 steps=  633 RMS= 0.98267E-03 Markov E=    -401.6547938     t=   320803.8
Qu      81336 E=     -395.6752677876 steps=  904 RMS= 0.96003E-03 Markov E=    -401.6547938     t=   320807.0
Qu      81337 E=     -392.2815196990 steps=  730 RMS= 0.94554E-03 Markov E=    -401.6547938     t=   320809.4
Qu      81338 E=     -390.9405860562 steps=  900 RMS= 0.89583E-03 Markov E=    -401.6547938     t=   320812.6
Qu      81339 E=     -401.6545549897 steps=  342 RMS= 0.97683E-03 Markov E=    -401.6547938     t=   320813.5
Qu      81340 E=     -387.5903192785 steps=  637 RMS= 0.95846E-03 Markov E=    -401.6545550     t=   320815.6
Qu      81341 E=     -395.5498387215 steps=  745 RMS= 0.80015E-03 Markov E=    -401.6545550     t=   320818.1
Qu      81342 E=     -393.9335099426 steps=  722 RMS= 0.94682E-03 Markov E=    -401.6545550     t=   320820.4
Qu      81343 E=     -391.6730364706 steps=  832 RMS= 0.99852E-03 Markov E=    -401.6545550     t=   320823.3
Qu      81344 E=     -399.9412244671 steps=  898 RMS= 0.98692E-03 Markov E=    -401.6545550     t=   320826.5
Qu      81345 E=     -401.6545750111 steps=  497 RMS= 0.94583E-03 Markov E=    -399.9412245     t=   320827.9
Qu      81346 E=     -401.6545655665 steps=  505 RMS= 0.79069E-03 Markov E=    -401.6545750     t=   320829.5
Qu      81347 E=     -392.7901211394 steps=  688 RMS= 0.66114E-03 Markov E=    -401.6545656     t=   320831.7
Qu      81348 E=     -387.4782077220 steps=  578 RMS= 0.86940E-03 Markov E=    -401.6545656     t=   320833.5
Qu      81349 E=     -388.8997964620 steps=  901 RMS= 0.97931E-03 Markov E=    -401.6545656     t=   320836.7
Qu      81350 E=     -392.3039236403 steps=  504 RMS= 0.85298E-03 Markov E=    -401.6545656     t=   320838.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      81351 E=     -384.0272131573 steps=  600 RMS= 0.74530E-03 Markov E=    -401.6545656     t=   320840.2
Qu      81352 E=     -401.6545654807 steps=  436 RMS= 0.72968E-03 Markov E=    -401.6545656     t=   320841.4
Qu      81353 E=     -384.1812500071 steps=  868 RMS= 0.88071E-03 Markov E=    -401.6545655     t=   320844.5
Qu      81354 E=     -395.5498775600 steps=  633 RMS= 0.79749E-03 Markov E=    -401.6545655     t=   320846.6
Qu      81355 E=     -399.9412223588 steps=  668 RMS= 0.98372E-03 Markov E=    -401.6545655     t=   320848.8
Qu      81356 E=     -394.2101422785 steps=  519 RMS= 0.90199E-03 Markov E=    -401.6545655     t=   320850.4
Qu      81357 E=     -379.1603624843 steps=  934 RMS= 0.72563E-03 Markov E=    -401.6545655     t=   320853.7
Qu      81358 E=     -390.0720138971 steps=  608 RMS= 0.97087E-03 Markov E=    -401.6545655     t=   320855.7
Qu      81359 E=     -401.6545346303 steps=  328 RMS= 0.86128E-03 Markov E=    -401.6545655     t=   320856.5
Qu      81360 E=     -391.6338725326 steps=  605 RMS= 0.92395E-03 Markov E=    -401.6545346     t=   320858.5
Qu      81361 E=     -392.4479743023 steps=  450 RMS= 0.94751E-03 Markov E=    -401.6545346     t=   320859.8
Qu      81362 E=     -401.6393449262 steps=  428 RMS= 0.98878E-03 Markov E=    -401.6545346     t=   320861.0
Qu      81363 E=     -393.9323433752 steps=  877 RMS= 0.93030E-03 Markov E=    -401.6393449     t=   320864.1
Qu      81364 E=     -399.9178548746 steps=  373 RMS= 0.80674E-03 Markov E=    -401.6393449     t=   320865.1
Qu      81365 E=     -388.1996624965 steps=  739 RMS= 0.99899E-03 Markov E=    -401.6393449     t=   320867.6
Qu      81366 E=     3282.3254110212 steps=  729 RMS= 0.96251E-03 Markov E=    -401.6393449     t=   320870.1
Qu      81367 E=     -386.7164727096 steps=  680 RMS= 0.96497E-03 Markov E=    -401.6393449     t=   320872.4
Qu      81368 E=     -392.3278322019 steps=  782 RMS= 0.89581E-03 Markov E=    -401.6393449     t=   320875.1
Qu      81369 E=     -395.9487564058 steps=  727 RMS= 0.93183E-03 Markov E=    -401.6393449     t=   320877.6
Qu      81370 E=     -394.1742235160 steps=  807 RMS= 0.95595E-03 Markov E=    -401.6393449     t=   320880.4
Qu      81371 E=     -401.6545671374 steps=  544 RMS= 0.92711E-03 Markov E=    -401.6393449     t=   320882.1
Qu      81372 E=     -393.0756727507 steps=  645 RMS= 0.93522E-03 Markov E=    -401.6545671     t=   320884.2
WARNING - Quench   81373  did not converge
Qu      81373 E=  1014387.7453468460 steps=10000 RMS=  1.5923     Markov E=    -401.6545671     t=   320929.2
Qu      81374 E=     3265.3981387903 steps=  743 RMS= 0.88399E-03 Markov E=    -401.6545671     t=   320931.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81375  did not converge
Qu      81375 E=     -389.7310213797 steps=  995 RMS= 0.40671     Markov E=    -401.6545671     t=   320935.6
Qu      81376 E=     -395.5498918937 steps=  691 RMS= 0.98803E-03 Markov E=    -401.6545671     t=   320937.9
Qu      81377 E=     -401.6545589698 steps=  435 RMS= 0.94443E-03 Markov E=    -401.6545671     t=   320939.1
Qu      81378 E=     -389.9143381760 steps=  633 RMS= 0.88343E-03 Markov E=    -401.6545590     t=   320941.1
Qu      81379 E=     -399.9412195947 steps=  649 RMS= 0.96232E-03 Markov E=    -401.6545590     t=   320943.2
Qu      81380 E=     -390.1186968414 steps=  670 RMS= 0.77862E-03 Markov E=    -401.6545590     t=   320945.4
Qu      81381 E=     -401.2670898033 steps=  393 RMS= 0.92704E-03 Markov E=    -401.6545590     t=   320946.5
Qu      81382 E=     -401.6545525188 steps=  352 RMS= 0.71832E-03 Markov E=    -401.6545590     t=   320947.4
Qu      81383 E=     -401.6545343166 steps=  362 RMS= 0.90730E-03 Markov E=    -401.6545525     t=   320948.3
Qu      81384 E=     -395.5498086713 steps=  374 RMS= 0.91198E-03 Markov E=    -401.6545343     t=   320949.3
Qu      81385 E=     -399.9412173938 steps=  408 RMS= 0.83852E-03 Markov E=    -401.6545343     t=   320950.4
Qu      81386 E=     -390.0279328505 steps=  524 RMS= 0.91828E-03 Markov E=    -401.6545343     t=   320952.1
Qu      81387 E=     -391.2573002303 steps=  518 RMS= 0.87643E-03 Markov E=    -401.6545343     t=   320953.6
Qu      81388 E=     -378.6071404748 steps=  776 RMS= 0.92124E-03 Markov E=    -401.6545343     t=   320956.3
Qu      81389 E=     -395.5498069262 steps=  394 RMS= 0.98075E-03 Markov E=    -401.6545343     t=   320957.4
Qu      81390 E=     -401.6546004445 steps=  484 RMS= 0.95758E-03 Markov E=    -401.6545343     t=   320958.8
Qu      81391 E=     -395.5498776211 steps=  493 RMS= 0.98107E-03 Markov E=    -401.6546004     t=   320960.2
Qu      81392 E=     -395.1700455396 steps=  790 RMS= 0.66467E-03 Markov E=    -401.6546004     t=   320962.9
Qu      81393 E=     -395.5498527035 steps=  748 RMS= 0.80347E-03 Markov E=    -401.6546004     t=   320965.4
Qu      81394 E=     -388.2113327853 steps=  621 RMS= 0.64885E-03 Markov E=    -401.6546004     t=   320967.5
Qu      81395 E=     -401.6545609548 steps=  443 RMS= 0.68057E-03 Markov E=    -401.6546004     t=   320968.7
Qu      81396 E=     2981.1059203168 steps=  693 RMS= 0.86353E-03 Markov E=    -401.6545610     t=   320971.0
Qu      81397 E=     -399.9412324216 steps=  611 RMS= 0.86939E-03 Markov E=    -401.6545610     t=   320973.0
Qu      81398 E=     -401.7901758475 steps=  323 RMS= 0.95040E-03 Markov E=    -401.6545610     t=   320973.8
Qu      81399 E=     -392.4455445166 steps=  648 RMS= 0.68471E-03 Markov E=    -401.7901758     t=   320975.9
Qu      81400 E=     -390.8746381330 steps=  771 RMS= 0.84812E-03 Markov E=    -401.7901758     t=   320978.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      81401 E=     -401.7901984072 steps=  483 RMS= 0.96458E-03 Markov E=    -401.7901758     t=   320980.0
Qu      81402 E=     -386.1510591611 steps=  493 RMS= 0.98314E-03 Markov E=    -401.7901984     t=   320981.4
Qu      81403 E=     -395.6876793885 steps=  460 RMS= 0.81660E-03 Markov E=    -401.7901984     t=   320982.8
Qu      81404 E=     -395.7791379298 steps=  667 RMS= 0.79701E-03 Markov E=    -401.7901984     t=   320985.0
Qu      81405 E=     -401.5294396538 steps=  570 RMS= 0.96343E-03 Markov E=    -401.7901984     t=   320986.7
Qu      81406 E=     -401.7901956757 steps=  495 RMS= 0.97526E-03 Markov E=    -401.7901984     t=   320988.2
Qu      81407 E=   147702.3929052000 steps= 4078 RMS= 0.80106E-03 Markov E=    -401.7901957     t=   321006.1
Qu      81408 E=     -395.7791486206 steps= 1114 RMS= 0.76875E-03 Markov E=    -401.7901957     t=   321010.3
Qu      81409 E=     -393.5472073084 steps=  645 RMS= 0.92180E-03 Markov E=    -401.7901957     t=   321012.4
Qu      81410 E=     -393.2836662107 steps=  611 RMS= 0.91226E-03 Markov E=    -401.7901957     t=   321014.3
Qu      81411 E=     -394.1435769410 steps=  437 RMS= 0.74813E-03 Markov E=    -401.7901957     t=   321015.6
Qu      81412 E=     -401.7919993859 steps=  693 RMS= 0.94267E-03 Markov E=    -401.7901957     t=   321017.9
Qu      81413 E=     -401.7901855018 steps=  416 RMS= 0.91107E-03 Markov E=    -401.7919994     t=   321019.0
Qu      81414 E=     -378.6238915162 steps=  662 RMS= 0.83615E-03 Markov E=    -401.7901855     t=   321021.2
Qu      81415 E=     -385.9314256408 steps=  593 RMS= 0.94687E-03 Markov E=    -401.7901855     t=   321023.0
Qu      81416 E=     -400.0626925488 steps=  395 RMS= 0.76175E-03 Markov E=    -401.7901855     t=   321024.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81417  did not converge
Qu      81417 E=     -395.7731995422 steps=  984 RMS= 0.27923E-01 Markov E=    -401.7901855     t=   321027.8
Qu      81418 E=     -394.3491619912 steps=  452 RMS= 0.84232E-03 Markov E=    -401.7901855     t=   321029.1
Qu      81419 E=     -400.0626824386 steps=  420 RMS= 0.83824E-03 Markov E=    -401.7901855     t=   321030.2
Qu      81420 E=     -400.0627027222 steps=  525 RMS= 0.80828E-03 Markov E=    -400.0626824     t=   321031.9
Qu      81421 E=     -401.7901836601 steps=  460 RMS= 0.98780E-03 Markov E=    -400.0627027     t=   321033.2
Qu      81422 E=     -400.0626943957 steps=  347 RMS= 0.96740E-03 Markov E=    -401.7901837     t=   321034.1
Qu      81423 E=     -388.2790380715 steps=  796 RMS= 0.71510E-03 Markov E=    -401.7901837     t=   321036.8
Qu      81424 E=     -401.7901838971 steps=  359 RMS= 0.92667E-03 Markov E=    -401.7901837     t=   321037.8
Qu      81425 E=     -395.6876369607 steps=  414 RMS= 0.85193E-03 Markov E=    -401.7901839     t=   321038.9
Qu      81426 E=     -395.6087311940 steps=  762 RMS= 0.88131E-03 Markov E=    -401.7901839     t=   321041.5
Qu      81427 E=     -397.3674113428 steps=  447 RMS= 0.93812E-03 Markov E=    -401.7901839     t=   321042.7
Qu      81428 E=     -401.7901786380 steps=  335 RMS= 0.61044E-03 Markov E=    -401.7901839     t=   321043.6
Qu      81429 E=     -401.7901636422 steps=  351 RMS= 0.88142E-03 Markov E=    -401.7901786     t=   321044.5
Qu      81430 E=     -389.2044488008 steps=  701 RMS= 0.98659E-03 Markov E=    -401.7901636     t=   321046.8
Qu      81431 E=     -399.4745122836 steps=  592 RMS= 0.85193E-03 Markov E=    -401.7901636     t=   321048.6
Qu      81432 E=     -401.7901780980 steps=  398 RMS= 0.94130E-03 Markov E=    -401.7901636     t=   321049.7
Qu      81433 E=     -400.0626525786 steps=  359 RMS= 0.95958E-03 Markov E=    -401.7901781     t=   321050.6
Qu      81434 E=     -388.2838671973 steps=  574 RMS= 0.99684E-03 Markov E=    -401.7901781     t=   321052.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81435  did not converge
Qu      81435 E=     -388.6948288216 steps=  992 RMS= 0.28719E-02 Markov E=    -401.7901781     t=   321056.1
Qu      81436 E=     -395.6887979021 steps=  741 RMS= 0.61737E-03 Markov E=    -401.7901781     t=   321058.7
Qu      81437 E=     -395.6876900123 steps=  577 RMS= 0.64114E-03 Markov E=    -401.7901781     t=   321060.5
WARNING - Quench   81438  did not converge
Qu      81438 E=  1341150.6720036510 steps=10000 RMS=  2.8052     Markov E=    -401.7901781     t=   321105.1
Qu      81439 E=     -395.6876670622 steps=  656 RMS= 0.99833E-03 Markov E=    -401.7901781     t=   321107.3
Qu      81440 E=     -382.8880102565 steps=  567 RMS= 0.78857E-03 Markov E=    -401.7901781     t=   321109.1
Qu      81441 E=     -395.6879239478 steps=  707 RMS= 0.95367E-03 Markov E=    -401.7901781     t=   321111.5
Qu      81442 E=     -390.1252493992 steps=  557 RMS= 0.77571E-03 Markov E=    -401.7901781     t=   321113.2
Qu      81443 E=     -391.5643009484 steps=  517 RMS= 0.92558E-03 Markov E=    -401.7901781     t=   321114.7
Qu      81444 E=     -401.7901919894 steps=  356 RMS= 0.64165E-03 Markov E=    -401.7901781     t=   321115.7
Qu      81445 E=     -401.7901946480 steps=  447 RMS= 0.85225E-03 Markov E=    -401.7901920     t=   321116.9
Qu      81446 E=     -401.7066060041 steps=  544 RMS= 0.88238E-03 Markov E=    -401.7901946     t=   321118.6
Qu      81447 E=     -395.6876681182 steps=  593 RMS= 0.86192E-03 Markov E=    -401.7066060     t=   321120.5
Qu      81448 E=     -395.6935382073 steps=  699 RMS= 0.69876E-03 Markov E=    -401.7066060     t=   321122.8
Qu      81449 E=     -387.7788897473 steps=  640 RMS= 0.84513E-03 Markov E=    -401.7066060     t=   321124.9
Qu      81450 E=     -388.0354298660 steps=  514 RMS= 0.95991E-03 Markov E=    -401.7066060     t=   321126.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      81451 E=     -401.7901963726 steps=  313 RMS= 0.77214E-03 Markov E=    -401.7066060     t=   321127.2
Qu      81452 E=     -393.2835847463 steps=  557 RMS= 0.97308E-03 Markov E=    -401.7901964     t=   321128.9
Qu      81453 E=     -401.7901806817 steps=  378 RMS= 0.97088E-03 Markov E=    -401.7901964     t=   321129.9
Qu      81454 E=     -393.2835832627 steps=  669 RMS= 0.86030E-03 Markov E=    -401.7901807     t=   321132.1
Qu      81455 E=     -401.7940551644 steps=  515 RMS= 0.92153E-03 Markov E=    -401.7901807     t=   321133.7
Qu      81456 E=     -399.5350891986 steps=  694 RMS= 0.90426E-03 Markov E=    -401.7940552     t=   321135.9
Qu      81457 E=     -388.2073600447 steps=  484 RMS= 0.99798E-03 Markov E=    -401.7940552     t=   321137.3
Qu      81458 E=     -401.7901823570 steps=  481 RMS= 0.80706E-03 Markov E=    -401.7940552     t=   321138.7
Qu      81459 E=     -401.7901875885 steps=  325 RMS= 0.85838E-03 Markov E=    -401.7901824     t=   321139.5
Qu      81460 E=     -401.7901969215 steps=  329 RMS= 0.96009E-03 Markov E=    -401.7901876     t=   321140.3
Qu      81461 E=     -393.2835687124 steps=  560 RMS= 0.98846E-03 Markov E=    -401.7901969     t=   321142.0
Qu      81462 E=     -385.9436928835 steps=  834 RMS= 0.77537E-03 Markov E=    -401.7901969     t=   321144.9
Qu      81463 E=     -395.6876073152 steps=  629 RMS= 0.86489E-03 Markov E=    -401.7901969     t=   321146.9
Qu      81464 E=     -395.7182643712 steps=  726 RMS= 0.75122E-03 Markov E=    -401.7901969     t=   321149.4
Qu      81465 E=     -400.0626432842 steps=  368 RMS= 0.87213E-03 Markov E=    -401.7901969     t=   321150.4
Qu      81466 E=     -400.0626684864 steps=  590 RMS= 0.90875E-03 Markov E=    -400.0626433     t=   321152.2
Qu      81467 E=     -400.0626770281 steps=  632 RMS= 0.99007E-03 Markov E=    -400.0626685     t=   321154.3
Qu      81468 E=     -385.7558061265 steps=  614 RMS= 0.84386E-03 Markov E=    -400.0626770     t=   321156.2
Qu      81469 E=     -396.6406252232 steps=  778 RMS= 0.58971E-03 Markov E=    -400.0626770     t=   321158.9
Qu      81470 E=     -387.1890005333 steps=  618 RMS= 0.77719E-03 Markov E=    -400.0626770     t=   321160.9
Qu      81471 E=     -395.6876853996 steps=  513 RMS= 0.94279E-03 Markov E=    -400.0626770     t=   321162.4
Qu      81472 E=     -400.0626864232 steps=  468 RMS= 0.99187E-03 Markov E=    -400.0626770     t=   321163.8
Qu      81473 E=     -395.6876476489 steps=  696 RMS= 0.82954E-03 Markov E=    -400.0626864     t=   321166.1
Qu      81474 E=     -394.3094077660 steps=  656 RMS= 0.96394E-03 Markov E=    -400.0626864     t=   321168.3
Qu      81475 E=     -388.5092080852 steps=  545 RMS= 0.83620E-03 Markov E=    -400.0626864     t=   321169.9
Qu      81476 E=     -400.0626994424 steps=  485 RMS= 0.84530E-03 Markov E=    -400.0626864     t=   321171.4
Qu      81477 E=     -401.7807337604 steps=  521 RMS= 0.92171E-03 Markov E=    -400.0626994     t=   321172.9
Qu      81478 E=     -401.7901926929 steps=  454 RMS= 0.99954E-03 Markov E=    -401.7807338     t=   321174.2
Qu      81479 E=     -401.7901964597 steps=  537 RMS= 0.83958E-03 Markov E=    -401.7901927     t=   321175.9
Qu      81480 E=     -400.0446304283 steps=  517 RMS= 0.98990E-03 Markov E=    -401.7901965     t=   321177.4
Qu      81481 E=     -400.0446014009 steps=  644 RMS= 0.89415E-03 Markov E=    -400.0446304     t=   321179.6
Qu      81482 E=     -392.7852001336 steps=  670 RMS= 0.86230E-03 Markov E=    -400.0446014     t=   321181.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81483  did not converge
Qu      81483 E=     -392.8412442751 steps=  994 RMS= 0.39777E-02 Markov E=    -400.0446014     t=   321185.6
Qu      81484 E=     -400.0446011401 steps=  558 RMS= 0.89785E-03 Markov E=    -400.0446014     t=   321187.3
Qu      81485 E=     -400.0445707838 steps=  360 RMS= 0.87356E-03 Markov E=    -400.0446011     t=   321188.2
Qu      81486 E=     -400.0446208342 steps=  479 RMS= 0.91789E-03 Markov E=    -400.0445708     t=   321189.6
Qu      81487 E=     -390.3522536729 steps=  466 RMS= 0.92320E-03 Markov E=    -400.0446208     t=   321190.9
Qu      81488 E=     -399.9833161377 steps=  650 RMS= 0.93670E-03 Markov E=    -400.0446208     t=   321193.1
Qu      81489 E=     -394.2843764002 steps=  735 RMS= 0.82730E-03 Markov E=    -399.9833161     t=   321195.6
Qu      81490 E=     -399.9833431101 steps=  796 RMS= 0.87470E-03 Markov E=    -399.9833161     t=   321198.4
Qu      81491 E=     -388.3256306451 steps=  710 RMS= 0.91517E-03 Markov E=    -399.9833431     t=   321200.8
Qu      81492 E=     -400.0445695748 steps=  526 RMS= 0.87341E-03 Markov E=    -399.9833431     t=   321202.4
Qu      81493 E=     -400.0445884675 steps=  405 RMS= 0.98726E-03 Markov E=    -400.0445696     t=   321203.5
Qu      81494 E=     -399.9833154459 steps=  700 RMS= 0.80854E-03 Markov E=    -400.0445885     t=   321205.9
Qu      81495 E=     -400.0506074098 steps=  519 RMS= 0.90257E-03 Markov E=    -399.9833154     t=   321207.4
Qu      81496 E=     -400.0446138830 steps=  367 RMS= 0.96292E-03 Markov E=    -400.0506074     t=   321208.4
Qu      81497 E=     -399.9833006705 steps=  407 RMS= 0.97740E-03 Markov E=    -400.0446139     t=   321209.5
Qu      81498 E=     -399.9832975359 steps=  581 RMS= 0.78527E-03 Markov E=    -399.9833007     t=   321211.4
Qu      81499 E=     -392.2824978290 steps=  789 RMS= 0.65480E-03 Markov E=    -399.9832975     t=   321214.1
Qu      81500 E=     -400.0765238647 steps=  746 RMS= 0.82118E-03 Markov E=    -399.9832975     t=   321216.6
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      81501 E=     -392.6815118885 steps=  995 RMS= 0.67418E-03 Markov E=    -400.0765239     t=   321220.3
Qu      81502 E=     -399.9833062019 steps=  454 RMS= 0.84335E-03 Markov E=    -400.0765239     t=   321221.6
Qu      81503 E=     -400.0446317661 steps=  555 RMS= 0.88273E-03 Markov E=    -399.9833062     t=   321223.3
Qu      81504 E=     -390.4520415723 steps=  640 RMS= 0.83372E-03 Markov E=    -400.0446318     t=   321225.4
Qu      81505 E=     -387.2346411578 steps=  607 RMS= 0.98482E-03 Markov E=    -400.0446318     t=   321227.4
Qu      81506 E=     -390.7971990204 steps=  772 RMS= 0.84603E-03 Markov E=    -400.0446318     t=   321230.0
Qu      81507 E=     -393.5953570644 steps=  359 RMS= 0.65043E-03 Markov E=    -400.0446318     t=   321231.0
Qu      81508 E=     -377.5210843896 steps=  874 RMS= 0.90404E-03 Markov E=    -400.0446318     t=   321233.8
Qu      81509 E=     -399.9833015064 steps=  670 RMS= 0.79982E-03 Markov E=    -400.0446318     t=   321236.1
Qu      81510 E=     -375.9079571639 steps= 1055 RMS= 0.96440E-03 Markov E=    -399.9833015     t=   321240.0
Qu      81511 E=     -399.9833157853 steps=  532 RMS= 0.94479E-03 Markov E=    -399.9833015     t=   321241.6
Qu      81512 E=     -399.9833110851 steps=  752 RMS= 0.73869E-03 Markov E=    -399.9833158     t=   321244.2
Qu      81513 E=     -399.9833153107 steps=  505 RMS= 0.87260E-03 Markov E=    -399.9833111     t=   321245.7
Qu      81514 E=     -399.9892133286 steps=  648 RMS= 0.84400E-03 Markov E=    -399.9833153     t=   321247.9
WARNING - Quench   81515  did not converge
Qu      81515 E=   969210.4054218173 steps=10000 RMS=  1.2550     Markov E=    -399.9892133     t=   321292.6
Qu      81516 E=     -375.8912426958 steps=  792 RMS= 0.54624E-03 Markov E=    -399.9892133     t=   321295.4
Qu      81517 E=     -399.9832972944 steps=  541 RMS= 0.97012E-03 Markov E=    -399.9892133     t=   321297.0
Qu      81518 E=     -399.9833171853 steps=  376 RMS= 0.96106E-03 Markov E=    -399.9832973     t=   321298.0
Qu      81519 E=     -399.9832904709 steps=  270 RMS= 0.89983E-03 Markov E=    -399.9833172     t=   321298.7
Qu      81520 E=     -400.0472368924 steps=  715 RMS= 0.91938E-03 Markov E=    -399.9832905     t=   321301.1
Qu      81521 E=     -399.9832959834 steps=  386 RMS= 0.98293E-03 Markov E=    -400.0472369     t=   321302.2
Qu      81522 E=     -386.1266769717 steps=  614 RMS= 0.78641E-03 Markov E=    -399.9832960     t=   321304.1
Qu      81523 E=     -396.7314541936 steps=  743 RMS= 0.61971E-03 Markov E=    -399.9832960     t=   321306.7
Qu      81524 E=     -390.5018650511 steps=  709 RMS= 0.83984E-03 Markov E=    -399.9832960     t=   321309.1
Qu      81525 E=     -393.8725302212 steps=  663 RMS= 0.91263E-03 Markov E=    -399.9832960     t=   321311.2
Qu      81526 E=     2974.0937812320 steps=  844 RMS= 0.75099E-03 Markov E=    -399.9832960     t=   321314.3
Qu      81527 E=     -399.9893840700 steps=  692 RMS= 0.89261E-03 Markov E=    -399.9832960     t=   321316.6
Qu      81528 E=     -399.9842754788 steps=  778 RMS= 0.82822E-03 Markov E=    -399.9893841     t=   321319.2
Qu      81529 E=     -386.7625842527 steps=  713 RMS= 0.98207E-03 Markov E=    -399.9842755     t=   321321.6
Qu      81530 E=     -400.0446159779 steps=  483 RMS= 0.73505E-03 Markov E=    -399.9842755     t=   321323.1
Qu      81531 E=     -384.1223162314 steps=  391 RMS= 0.96736E-03 Markov E=    -400.0446160     t=   321324.1
Qu      81532 E=     -394.4346697835 steps=  508 RMS= 0.96492E-03 Markov E=    -400.0446160     t=   321325.7
Qu      81533 E=     -400.0446155442 steps=  414 RMS= 0.96318E-03 Markov E=    -400.0446160     t=   321326.8
Qu      81534 E=     -399.9832885362 steps=  412 RMS= 0.84617E-03 Markov E=    -400.0446155     t=   321327.9
Qu      81535 E=     -399.9833109057 steps=  493 RMS= 0.78875E-03 Markov E=    -399.9832885     t=   321329.3
Qu      81536 E=     -392.7851979055 steps=  476 RMS= 0.84298E-03 Markov E=    -399.9833109     t=   321330.7
Qu      81537 E=     -399.9832793214 steps=  646 RMS= 0.96045E-03 Markov E=    -399.9833109     t=   321332.8
Qu      81538 E=     -399.9833168392 steps=  450 RMS= 0.82801E-03 Markov E=    -399.9832793     t=   321334.1
Qu      81539 E=     -400.0446117324 steps=  449 RMS= 0.89577E-03 Markov E=    -399.9833168     t=   321335.4
Qu      81540 E=     -394.7346153508 steps=  456 RMS= 0.85393E-03 Markov E=    -400.0446117     t=   321336.7
Qu      81541 E=     -400.0446161912 steps=  425 RMS= 0.93084E-03 Markov E=    -400.0446117     t=   321337.8
Qu      81542 E=     -399.9833064481 steps=  364 RMS= 0.87314E-03 Markov E=    -400.0446162     t=   321338.8
Qu      81543 E=     -399.9833176564 steps=  742 RMS= 0.69140E-03 Markov E=    -399.9833064     t=   321341.3
Qu      81544 E=     -390.0409062805 steps=  643 RMS= 0.92645E-03 Markov E=    -399.9833177     t=   321343.4
Qu      81545 E=     -399.9832984747 steps=  453 RMS= 0.89945E-03 Markov E=    -399.9833177     t=   321344.7
Qu      81546 E=     -391.9850222086 steps=  652 RMS= 0.98855E-03 Markov E=    -399.9832985     t=   321346.8
Qu      81547 E=     -399.8988555242 steps=  573 RMS= 0.81961E-03 Markov E=    -399.9832985     t=   321348.6
Qu      81548 E=     -398.3211914941 steps=  517 RMS= 0.96220E-03 Markov E=    -399.8988555     t=   321350.2
Qu      81549 E=     -398.7077692411 steps=  770 RMS= 0.83042E-03 Markov E=    -398.3211915     t=   321352.8
Qu      81550 E=     -398.7077666065 steps=  557 RMS= 0.82252E-03 Markov E=    -398.7077692     t=   321354.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      81551 E=     -391.1325505017 steps=  494 RMS= 0.96262E-03 Markov E=    -398.7077666     t=   321355.9
WARNING - Quench   81552  did not converge
Qu      81552 E=   969203.9893317490 steps=10000 RMS=  4.5698     Markov E=    -398.7077666     t=   321400.0
Qu      81553 E=     -400.8297583173 steps=  416 RMS= 0.92871E-03 Markov E=    -398.7077666     t=   321401.1
Qu      81554 E=     -388.6706350290 steps=  585 RMS= 0.92358E-03 Markov E=    -400.8297583     t=   321402.9
Qu      81555 E=     -383.7595809578 steps=  588 RMS= 0.94583E-03 Markov E=    -400.8297583     t=   321404.7
Qu      81556 E=     -400.2152145810 steps=  808 RMS= 0.69416E-03 Markov E=    -400.8297583     t=   321407.5
Qu      81557 E=     2109.9970364097 steps=  702 RMS= 0.83676E-03 Markov E=    -400.2152146     t=   321409.9
Qu      81558 E=     -392.3492913592 steps=  751 RMS= 0.84123E-03 Markov E=    -400.2152146     t=   321412.5
Qu      81559 E=     -392.7006886154 steps=  886 RMS= 0.92918E-03 Markov E=    -400.2152146     t=   321415.6
Qu      81560 E=     -393.0807715187 steps=  814 RMS= 0.58337E-03 Markov E=    -400.2152146     t=   321418.5
Qu      81561 E=     -399.8336995786 steps=  379 RMS= 0.97927E-03 Markov E=    -400.2152146     t=   321419.5
Qu      81562 E=     -400.5773732336 steps=  469 RMS= 0.81979E-03 Markov E=    -399.8336996     t=   321420.8
Qu      81563 E=     -389.1601057569 steps=  536 RMS= 0.95001E-03 Markov E=    -400.5773732     t=   321422.4
Qu      81564 E=     -397.7724703239 steps=  541 RMS= 0.98876E-03 Markov E=    -400.5773732     t=   321424.1
Qu      81565 E=     -397.0196784725 steps=  451 RMS= 0.82525E-03 Markov E=    -400.5773732     t=   321425.3
Qu      81566 E=     -393.3076854380 steps=  488 RMS= 0.55321E-03 Markov E=    -400.5773732     t=   321426.7
Qu      81567 E=     -399.8366459750 steps=  484 RMS= 0.66271E-03 Markov E=    -400.5773732     t=   321428.2
Qu      81568 E=     -398.3346359839 steps=  479 RMS= 0.91087E-03 Markov E=    -399.8366460     t=   321429.5
Qu      81569 E=     -398.3324478446 steps=  402 RMS= 0.96320E-03 Markov E=    -398.3346360     t=   321430.6
Qu      81570 E=     -399.2287064347 steps=  628 RMS= 0.97991E-03 Markov E=    -398.3324478     t=   321432.6
WARNING - Quench   81571  did not converge
Qu      81571 E=   969211.0399473608 steps=10000 RMS= 0.76305     Markov E=    -399.2287064     t=   321477.3
Qu      81572 E=     -401.2374460710 steps=  604 RMS= 0.73863E-03 Markov E=    -399.2287064     t=   321479.3
Qu      81573 E=     -398.1605913786 steps=  397 RMS= 0.91407E-03 Markov E=    -401.2374461     t=   321480.3
Qu      81574 E=     -391.5653698128 steps=  471 RMS= 0.94868E-03 Markov E=    -398.1605914     t=   321481.7
Qu      81575 E=     -398.6845823935 steps=  700 RMS= 0.92588E-03 Markov E=    -398.1605914     t=   321484.0
Qu      81576 E=     -380.7657906326 steps=  572 RMS= 0.98980E-03 Markov E=    -398.6845824     t=   321485.8
Qu      81577 E=     -398.6845980628 steps=  401 RMS= 0.85921E-03 Markov E=    -398.6845824     t=   321486.9
Qu      81578 E=     -398.6845979841 steps=  406 RMS= 0.90822E-03 Markov E=    -398.6845981     t=   321488.0
Qu      81579 E=     -399.3850029117 steps=  408 RMS= 0.85196E-03 Markov E=    -398.6845980     t=   321489.2
WARNING - Quench   81580  did not converge
Qu      81580 E=   970210.1490003502 steps=10000 RMS=  6.7240     Markov E=    -399.3850029     t=   321533.2
Qu      81581 E=     -389.2562490382 steps=  522 RMS= 0.98565E-03 Markov E=    -399.3850029     t=   321534.8
Qu      81582 E=     -387.2553759471 steps=  728 RMS= 0.87054E-03 Markov E=    -399.3850029     t=   321537.3
Qu      81583 E=     -399.3850104129 steps=  490 RMS= 0.96837E-03 Markov E=    -399.3850029     t=   321538.7
Qu      81584 E=     -399.9177343143 steps=  457 RMS= 0.91410E-03 Markov E=    -399.3850104     t=   321540.0
Qu      81585 E=     -398.5809819469 steps=  741 RMS= 0.88847E-03 Markov E=    -399.9177343     t=   321542.5
Qu      81586 E=     -400.8112794649 steps=  543 RMS= 0.82926E-03 Markov E=    -398.5809819     t=   321544.2
Qu      81587 E=     -398.5809856330 steps=  507 RMS= 0.79749E-03 Markov E=    -400.8112795     t=   321545.7
Qu      81588 E=     -388.1241056331 steps=  654 RMS= 0.59771E-03 Markov E=    -398.5809856     t=   321547.8
Qu      81589 E=     -393.4813026929 steps=  512 RMS= 0.97334E-03 Markov E=    -398.5809856     t=   321549.4
Qu      81590 E=     -400.8112840005 steps=  428 RMS= 0.78153E-03 Markov E=    -398.5809856     t=   321550.6
Qu      81591 E=     -401.8890651427 steps=  400 RMS= 0.93344E-03 Markov E=    -400.8112840     t=   321551.7
Qu      81592 E=     -387.1258332737 steps=  464 RMS= 0.93316E-03 Markov E=    -401.8890651     t=   321553.0
Qu      81593 E=     3289.8240212815 steps=  807 RMS= 0.85365E-03 Markov E=    -401.8890651     t=   321555.8
Qu      81594 E=     -395.6762451993 steps=  707 RMS= 0.77181E-03 Markov E=    -401.8890651     t=   321558.2
Qu      81595 E=     -402.4753657354 steps=  722 RMS= 0.86201E-03 Markov E=    -401.8890651     t=   321560.6
Qu      81596 E=     -397.0373480299 steps=  577 RMS= 0.98902E-03 Markov E=    -402.4753657     t=   321562.4
Qu      81597 E=     -387.4938118718 steps=  662 RMS= 0.91229E-03 Markov E=    -402.4753657     t=   321564.6
Qu      81598 E=     -381.2002747471 steps=  648 RMS= 0.93136E-03 Markov E=    -402.4753657     t=   321566.7
Qu      81599 E=     -401.8890712924 steps=  655 RMS= 0.93448E-03 Markov E=    -402.4753657     t=   321568.9
Qu      81600 E=     -384.0232828527 steps=  491 RMS= 0.62283E-03 Markov E=    -402.4753657     t=   321570.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      81601 E=     -385.7406313004 steps=  561 RMS= 0.79585E-03 Markov E=    -402.4753657     t=   321572.1
Qu      81602 E=     -389.9551457199 steps=  957 RMS= 0.32849E-03 Markov E=    -402.4753657     t=   321575.3
Qu      81603 E=     -388.0377380149 steps=  747 RMS= 0.65637E-03 Markov E=    -402.4753657     t=   321577.8
Qu      81604 E=     -392.0324840879 steps=  468 RMS= 0.76192E-03 Markov E=    -402.4753657     t=   321579.1
Qu      81605 E=     -400.8112685312 steps= 1031 RMS= 0.96681E-03 Markov E=    -402.4753657     t=   321583.0
Qu      81606 E=     -401.8890593896 steps=  657 RMS= 0.94780E-03 Markov E=    -402.4753657     t=   321585.2
Qu      81607 E=     -396.3388174074 steps=  694 RMS= 0.99111E-03 Markov E=    -401.8890594     t=   321587.5
Qu      81608 E=     -400.8112834355 steps=  603 RMS= 0.96764E-03 Markov E=    -401.8890594     t=   321589.5
Qu      81609 E=     -380.0401348390 steps=  649 RMS= 0.94657E-03 Markov E=    -401.8890594     t=   321591.6
Qu      81610 E=     -401.8890737581 steps=  690 RMS= 0.85688E-03 Markov E=    -401.8890594     t=   321594.0
Qu      81611 E=     -399.9287209474 steps=  813 RMS= 0.93746E-03 Markov E=    -401.8890738     t=   321596.7
Qu      81612 E=     -401.9228744680 steps=  670 RMS= 0.98921E-03 Markov E=    -401.8890738     t=   321598.9
Qu      81613 E=     -401.9381029853 steps=  854 RMS= 0.86209E-03 Markov E=    -401.9228745     t=   321601.9
Qu      81614 E=     -400.8112567068 steps=  356 RMS= 0.97453E-03 Markov E=    -401.9381030     t=   321602.8
Qu      81615 E=     -390.5253350684 steps=  448 RMS= 0.85295E-03 Markov E=    -400.8112567     t=   321604.1
Qu      81616 E=     -381.5677598323 steps=  560 RMS= 0.97288E-03 Markov E=    -400.8112567     t=   321605.8
Qu      81617 E=     -372.4629576922 steps=  682 RMS= 0.95487E-03 Markov E=    -400.8112567     t=   321608.0
Qu      81618 E=     -401.8890796829 steps=  477 RMS= 0.96861E-03 Markov E=    -400.8112567     t=   321609.3
Qu      81619 E=     -386.4040915945 steps=  695 RMS= 0.65211E-03 Markov E=    -401.8890797     t=   321611.6
Qu      81620 E=     -387.0272033538 steps= 1039 RMS= 0.32152E-03 Markov E=    -401.8890797     t=   321615.3
Qu      81621 E=     -401.8890681204 steps=  410 RMS= 0.98533E-03 Markov E=    -401.8890797     t=   321616.4
Qu      81622 E=     -401.8890741083 steps=  525 RMS= 0.70825E-03 Markov E=    -401.8890681     t=   321618.0
Qu      81623 E=     -401.8890802899 steps=  791 RMS= 0.86191E-03 Markov E=    -401.8890741     t=   321620.8
Qu      81624 E=     -401.8890751865 steps=  677 RMS= 0.99036E-03 Markov E=    -401.8890803     t=   321623.0
Qu      81625 E=     -393.3478367621 steps=  790 RMS= 0.82233E-03 Markov E=    -401.8890752     t=   321625.7
Qu      81626 E=     -401.8890705150 steps=  444 RMS= 0.91923E-03 Markov E=    -401.8890752     t=   321626.9
WARNING - Quench   81627  did not converge
Qu      81627 E=  1063059.8082478700 steps=10000 RMS=  6.9827     Markov E=    -401.8890705     t=   321671.9
Qu      81628 E=     -392.6224406925 steps=  809 RMS= 0.76861E-03 Markov E=    -401.8890705     t=   321674.6
Qu      81629 E=     -391.7711780459 steps=  599 RMS= 0.91873E-03 Markov E=    -401.8890705     t=   321676.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81630  did not converge
Qu      81630 E=   947634.5204778148 steps= 8475 RMS= 0.22471E-01 Markov E=    -401.8890705     t=   321713.8
Qu      81631 E=     -391.5341194966 steps=  921 RMS= 0.80500E-03 Markov E=    -401.8890705     t=   321717.1
Qu      81632 E=     -393.0202647229 steps=  512 RMS= 0.98796E-03 Markov E=    -401.8890705     t=   321718.6
Qu      81633 E=     -397.7908926829 steps=  681 RMS= 0.94798E-03 Markov E=    -401.8890705     t=   321720.8
Qu      81634 E=     -401.8891329554 steps=  783 RMS= 0.94237E-03 Markov E=    -401.8890705     t=   321723.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81635  did not converge
Qu      81635 E=   947631.9178188558 steps= 7949 RMS= 0.32442E-01 Markov E=    -401.8891330     t=   321758.7
Qu      81636 E=     -399.3850163155 steps=  493 RMS= 0.85131E-03 Markov E=    -401.8891330     t=   321760.1
Qu      81637 E=     -401.4729096551 steps=  382 RMS= 0.76757E-03 Markov E=    -399.3850163     t=   321761.2
Qu      81638 E=     -388.9133020213 steps=  460 RMS= 0.83950E-03 Markov E=    -401.4729097     t=   321762.5
Qu      81639 E=     -398.1077475508 steps= 1043 RMS= 0.90141E-03 Markov E=    -401.4729097     t=   321766.3
Qu      81640 E=     -393.3699355926 steps=  662 RMS= 0.91348E-03 Markov E=    -401.4729097     t=   321768.5
Qu      81641 E=     -400.9348209328 steps=  707 RMS= 0.99604E-03 Markov E=    -401.4729097     t=   321770.9
Qu      81642 E=     -400.9406956455 steps=  427 RMS= 0.78361E-03 Markov E=    -401.4729097     t=   321772.1
Qu      81643 E=     -376.6021342105 steps=  803 RMS= 0.81441E-03 Markov E=    -400.9406956     t=   321774.8
Qu      81644 E=     -401.4729242841 steps=  448 RMS= 0.82880E-03 Markov E=    -400.9406956     t=   321776.1
Qu      81645 E=     -394.2320037928 steps=  432 RMS= 0.95009E-03 Markov E=    -401.4729243     t=   321777.3
Qu      81646 E=     -390.5381746071 steps=  597 RMS= 0.89826E-03 Markov E=    -401.4729243     t=   321779.2
Qu      81647 E=     3286.3820042632 steps=  725 RMS= 0.89275E-03 Markov E=    -401.4729243     t=   321781.7
Qu      81648 E=     -393.1367758375 steps=  401 RMS= 0.96023E-03 Markov E=    -401.4729243     t=   321782.7
Qu      81649 E=     -379.7610517768 steps=  801 RMS= 0.85967E-03 Markov E=    -401.4729243     t=   321785.6
Qu      81650 E=     -378.2582017903 steps=  440 RMS= 0.97124E-03 Markov E=    -401.4729243     t=   321786.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      81651 E=     -388.7535889386 steps=  599 RMS= 0.92268E-03 Markov E=    -401.4729243     t=   321788.8
Qu      81652 E=     -401.4729013470 steps=  529 RMS= 0.65629E-03 Markov E=    -401.4729243     t=   321790.4
Qu      81653 E=     -401.4729032149 steps=  604 RMS= 0.88589E-03 Markov E=    -401.4729013     t=   321792.4
Qu      81654 E=     -401.4729155444 steps=  523 RMS= 0.91044E-03 Markov E=    -401.4729032     t=   321794.0
Qu      81655 E=     -398.8771123808 steps=  617 RMS= 0.94682E-03 Markov E=    -401.4729155     t=   321795.9
Qu      81656 E=     -388.9948638332 steps=  534 RMS= 0.93634E-03 Markov E=    -401.4729155     t=   321797.5
Qu      81657 E=     -399.3850081880 steps=  949 RMS= 0.86652E-03 Markov E=    -401.4729155     t=   321801.0
Qu      81658 E=     -390.4520996947 steps=  558 RMS= 0.88308E-03 Markov E=    -401.4729155     t=   321802.7
Qu      81659 E=     -396.1310467783 steps=  678 RMS= 0.70771E-03 Markov E=    -401.4729155     t=   321805.0
Qu      81660 E=     -383.7779547031 steps=  706 RMS= 0.97408E-03 Markov E=    -401.4729155     t=   321807.4
Qu      81661 E=     -392.3444810482 steps=  499 RMS= 0.72371E-03 Markov E=    -401.4729155     t=   321808.9
Qu      81662 E=     -401.4764898642 steps=  529 RMS= 0.86417E-03 Markov E=    -401.4729155     t=   321810.5
Qu      81663 E=     -400.3407965363 steps=  380 RMS= 0.99925E-03 Markov E=    -401.4764899     t=   321811.5
Qu      81664 E=     -386.1328386282 steps=  419 RMS= 0.85111E-03 Markov E=    -400.3407965     t=   321812.6
Qu      81665 E=     -397.7306030330 steps=  430 RMS= 0.89053E-03 Markov E=    -400.3407965     t=   321813.8
Qu      81666 E=     -394.9676143900 steps=  600 RMS= 0.98872E-03 Markov E=    -400.3407965     t=   321815.8
Qu      81667 E=     -400.3408361961 steps=  532 RMS= 0.86770E-03 Markov E=    -400.3407965     t=   321817.4
Qu      81668 E=     -400.3408243776 steps=  335 RMS= 0.97138E-03 Markov E=    -400.3408362     t=   321818.3
WARNING - Quench   81669  did not converge
Qu      81669 E=   940580.2040060530 steps=10000 RMS= 0.46621     Markov E=    -400.3408244     t=   321862.0
Qu      81670 E=     2102.6028535196 steps=  643 RMS= 0.97685E-03 Markov E=    -400.3408244     t=   321864.1
Qu      81671 E=     -378.0017150202 steps=  660 RMS= 0.89540E-03 Markov E=    -400.3408244     t=   321866.2
Qu      81672 E=     -393.5110374918 steps=  671 RMS= 0.90702E-03 Markov E=    -400.3408244     t=   321868.3
Qu      81673 E=     -387.2431853567 steps=  713 RMS= 0.57246E-03 Markov E=    -400.3408244     t=   321870.7
Qu      81674 E=     -396.9426898791 steps=  614 RMS= 0.90077E-03 Markov E=    -400.3408244     t=   321872.7
Qu      81675 E=     -400.3408206176 steps=  422 RMS= 0.87402E-03 Markov E=    -400.3408244     t=   321873.8
Qu      81676 E=     -400.3408090529 steps=  359 RMS= 0.95607E-03 Markov E=    -400.3408206     t=   321874.8
Qu      81677 E=     -392.8476584219 steps=  816 RMS= 0.66019E-03 Markov E=    -400.3408091     t=   321877.6
Qu      81678 E=     -402.4136331252 steps=  500 RMS= 0.93014E-03 Markov E=    -400.3408091     t=   321879.1
Qu      81679 E=     -389.2544376823 steps=  467 RMS= 0.83018E-03 Markov E=    -402.4136331     t=   321880.4
Qu      81680 E=     -394.2321255649 steps=  638 RMS= 0.92169E-03 Markov E=    -402.4136331     t=   321882.5
Qu      81681 E=   146668.3237859105 steps= 4333 RMS= 0.90073E-03 Markov E=    -402.4136331     t=   321901.7
Qu      81682 E=     -397.8558195994 steps=  637 RMS= 0.97361E-03 Markov E=    -402.4136331     t=   321903.7
Qu      81683 E=     2104.2514326935 steps=  771 RMS= 0.74963E-03 Markov E=    -402.4136331     t=   321906.5
Qu      81684 E=     -379.9839617832 steps=  799 RMS= 0.80198E-03 Markov E=    -402.4136331     t=   321909.2
Qu      81685 E=     -389.4524720982 steps=  726 RMS= 0.91457E-03 Markov E=    -402.4136331     t=   321911.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81686  did not converge
Qu      81686 E=   429918.4281251671 steps= 5642 RMS= 0.55445E-02 Markov E=    -402.4136331     t=   321936.1
Qu      81687 E=     -400.3007903933 steps=  460 RMS= 0.95325E-03 Markov E=    -402.4136331     t=   321937.4
Qu      81688 E=     -392.7982700494 steps=  704 RMS= 0.92307E-03 Markov E=    -400.3007904     t=   321939.7
Qu      81689 E=     -396.7761138146 steps=  718 RMS= 0.74441E-03 Markov E=    -400.3007904     t=   321942.2
Qu      81690 E=     -402.4136220938 steps=  446 RMS= 0.79667E-03 Markov E=    -400.3007904     t=   321943.4
Qu      81691 E=     -402.4135915471 steps=  345 RMS= 0.92822E-03 Markov E=    -402.4136221     t=   321944.3
Qu      81692 E=     -391.8797298245 steps=  941 RMS= 0.65374E-03 Markov E=    -402.4135915     t=   321947.7
Qu      81693 E=     -402.4136172997 steps=  501 RMS= 0.94334E-03 Markov E=    -402.4135915     t=   321949.2
Qu      81694 E=     -402.6279227422 steps=  663 RMS= 0.96652E-03 Markov E=    -402.4136173     t=   321951.4
Qu      81695 E=     -388.1393661867 steps=  609 RMS= 0.94643E-03 Markov E=    -402.6279227     t=   321953.3
Qu      81696 E=     -402.4143388957 steps=  808 RMS= 0.48369E-03 Markov E=    -402.6279227     t=   321956.1
Qu      81697 E=     -394.1435413185 steps=  442 RMS= 0.99075E-03 Markov E=    -402.4143389     t=   321957.4
Qu      81698 E=     -392.2292741519 steps=  896 RMS= 0.95476E-03 Markov E=    -402.4143389     t=   321960.6
Qu      81699 E=     -393.8494782162 steps=  638 RMS= 0.88179E-03 Markov E=    -402.4143389     t=   321962.7
Qu      81700 E=     -392.8936055803 steps=  726 RMS= 0.98132E-03 Markov E=    -402.4143389     t=   321965.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      81701 E=     -391.3143945337 steps=  770 RMS= 0.82274E-03 Markov E=    -402.4143389     t=   321967.7
Qu      81702 E=     -386.3683327041 steps=  654 RMS= 0.88054E-03 Markov E=    -402.4143389     t=   321969.9
Qu      81703 E=     -395.1618677755 steps=  489 RMS= 0.94946E-03 Markov E=    -402.4143389     t=   321971.3
Qu      81704 E=     -402.4135981667 steps=  314 RMS= 0.95420E-03 Markov E=    -402.4143389     t=   321972.1
Qu      81705 E=     -402.4136307887 steps=  351 RMS= 0.81938E-03 Markov E=    -402.4135982     t=   321973.0
Qu      81706 E=     -402.4136353908 steps=  691 RMS= 0.82182E-03 Markov E=    -402.4136308     t=   321975.3
Qu      81707 E=     -402.4136256725 steps=  427 RMS= 0.98107E-03 Markov E=    -402.4136354     t=   321976.5
Qu      81708 E=     -394.9837628935 steps= 1017 RMS= 0.99398E-03 Markov E=    -402.4136257     t=   321980.2
Qu      81709 E=     -392.1818410048 steps=  764 RMS= 0.91504E-03 Markov E=    -402.4136257     t=   321982.9
Qu      81710 E=     -381.2569298528 steps=  729 RMS= 0.72764E-03 Markov E=    -402.4136257     t=   321985.3
Qu      81711 E=     -399.2588016698 steps=  695 RMS= 0.91140E-03 Markov E=    -402.4136257     t=   321987.6
Qu      81712 E=     -401.4729317258 steps=  447 RMS= 0.91067E-03 Markov E=    -402.4136257     t=   321988.9
Qu      81713 E=     -389.2666553054 steps=  595 RMS= 0.92191E-03 Markov E=    -401.4729317     t=   321990.7
Qu      81714 E=     -401.4729190959 steps=  746 RMS= 0.71444E-03 Markov E=    -401.4729317     t=   321993.3
Qu      81715 E=     -379.9986507998 steps=  741 RMS= 0.97032E-03 Markov E=    -401.4729191     t=   321995.6
Qu      81716 E=     -401.4728973456 steps=  342 RMS= 0.99387E-03 Markov E=    -401.4729191     t=   321996.5
Qu      81717 E=     -401.4729011530 steps=  356 RMS= 0.78463E-03 Markov E=    -401.4728973     t=   321997.4
Qu      81718 E=     -385.9402855463 steps=  648 RMS= 0.82404E-03 Markov E=    -401.4729012     t=   321999.5
Qu      81719 E=     -370.3395966278 steps= 1114 RMS= 0.98684E-03 Markov E=    -401.4729012     t=   322003.7
Qu      81720 E=     -390.6273333320 steps=  659 RMS= 0.91378E-03 Markov E=    -401.4729012     t=   322005.9
Qu      81721 E=     -376.5993262377 steps=  780 RMS= 0.82060E-03 Markov E=    -401.4729012     t=   322008.6
Qu      81722 E=     -401.5226463063 steps=  363 RMS= 0.96718E-03 Markov E=    -401.4729012     t=   322009.6
Qu      81723 E=     -386.4222908428 steps=  737 RMS= 0.90071E-03 Markov E=    -401.5226463     t=   322012.1
Qu      81724 E=     -381.1179674343 steps=  583 RMS= 0.61753E-03 Markov E=    -401.5226463     t=   322013.7
Qu      81725 E=     -384.9805861672 steps=  846 RMS= 0.95694E-03 Markov E=    -401.5226463     t=   322016.7
Qu      81726 E=     -390.5773942331 steps=  515 RMS= 0.99567E-03 Markov E=    -401.5226463     t=   322018.3
Qu      81727 E=     -389.7418413990 steps=  732 RMS= 0.83704E-03 Markov E=    -401.5226463     t=   322020.7
Qu      81728 E=     -398.9694721697 steps=  628 RMS= 0.93915E-03 Markov E=    -401.5226463     t=   322022.7
Qu      81729 E=     -395.8665135877 steps=  398 RMS= 0.82368E-03 Markov E=    -401.5226463     t=   322023.7
Qu      81730 E=     -394.3463688875 steps=  526 RMS= 0.94730E-03 Markov E=    -401.5226463     t=   322025.3
Qu      81731 E=     -393.4989981359 steps=  735 RMS= 0.91975E-03 Markov E=    -401.5226463     t=   322027.8
Qu      81732 E=     -394.3464016282 steps=  480 RMS= 0.94234E-03 Markov E=    -401.5226463     t=   322029.2
Qu      81733 E=     -401.5226534544 steps=  376 RMS= 0.92324E-03 Markov E=    -401.5226463     t=   322030.2
Qu      81734 E=     -377.9252342701 steps=  836 RMS= 0.97316E-03 Markov E=    -401.5226535     t=   322032.9
Qu      81735 E=     2104.3255670584 steps=  649 RMS= 0.81156E-03 Markov E=    -401.5226535     t=   322035.0
Qu      81736 E=     -395.5708194544 steps=  423 RMS= 0.87867E-03 Markov E=    -401.5226535     t=   322036.1
Qu      81737 E=     -394.3464386643 steps=  654 RMS= 0.73508E-03 Markov E=    -401.5226535     t=   322038.2
Qu      81738 E=     -401.5226615301 steps=  381 RMS= 0.64894E-03 Markov E=    -401.5226535     t=   322039.3
Qu      81739 E=     -399.2770201376 steps=  667 RMS= 0.85279E-03 Markov E=    -401.5226615     t=   322041.3
Qu      81740 E=     -384.4848026358 steps=  796 RMS= 0.94342E-03 Markov E=    -399.2770201     t=   322044.1
Qu      81741 E=     -367.6931111349 steps=  414 RMS= 0.73966E-03 Markov E=    -399.2770201     t=   322045.3
Qu      81742 E=     -401.5226584537 steps=  386 RMS= 0.85086E-03 Markov E=    -399.2770201     t=   322046.3
Qu      81743 E=     -398.7339427265 steps=  549 RMS= 0.47052E-03 Markov E=    -401.5226585     t=   322048.0
Qu      81744 E=     -391.1128328940 steps=  697 RMS= 0.85440E-03 Markov E=    -398.7339427     t=   322050.4
Qu      81745 E=     -383.1618714762 steps=  554 RMS= 0.94411E-03 Markov E=    -398.7339427     t=   322052.1
Qu      81746 E=     -394.8017206581 steps=  521 RMS= 0.95369E-03 Markov E=    -398.7339427     t=   322053.6
Qu      81747 E=     -393.7420732940 steps=  541 RMS= 0.92452E-03 Markov E=    -398.7339427     t=   322055.2
Qu      81748 E=     -398.9688534474 steps=  484 RMS= 0.94899E-03 Markov E=    -398.7339427     t=   322056.6
Qu      81749 E=     -398.9689587664 steps=  653 RMS= 0.99130E-03 Markov E=    -398.9688534     t=   322058.8
Qu      81750 E=     -401.5226647348 steps=  487 RMS= 0.93053E-03 Markov E=    -398.9689588     t=   322060.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      81751 E=     -401.5226594261 steps=  495 RMS= 0.83174E-03 Markov E=    -401.5226647     t=   322061.6
Qu      81752 E=     -387.1248673474 steps=  698 RMS= 0.94910E-03 Markov E=    -401.5226594     t=   322063.9
Qu      81753 E=     -398.1634792476 steps=  557 RMS= 0.74364E-03 Markov E=    -401.5226594     t=   322065.7
Qu      81754 E=     -394.6056569121 steps=  504 RMS= 0.84246E-03 Markov E=    -401.5226594     t=   322067.2
Qu      81755 E=     -401.0070668591 steps=  416 RMS= 0.93509E-03 Markov E=    -401.5226594     t=   322068.3
Qu      81756 E=     -401.5302126235 steps=  768 RMS= 0.91709E-03 Markov E=    -401.0070669     t=   322071.0
Qu      81757 E=     -387.8297270512 steps=  770 RMS= 0.82865E-03 Markov E=    -401.5302126     t=   322073.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81758  did not converge
Qu      81758 E=   973115.7260239261 steps= 6867 RMS= 0.12732E-01 Markov E=    -401.5302126     t=   322104.2
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu      81759 E=     -398.3587838378 steps=  844 RMS= 0.95609E-03 Markov E=    -401.5302126     t=   322107.2
Qu      81760 E=     -401.0070720895 steps=  338 RMS= 0.83085E-03 Markov E=    -401.5302126     t=   322108.1
Qu      81761 E=     -396.6204397958 steps=  897 RMS= 0.62597E-03 Markov E=    -401.0070721     t=   322111.2
Qu      81762 E=     -401.5226503566 steps=  341 RMS= 0.98229E-03 Markov E=    -401.0070721     t=   322112.0
Qu      81763 E=     -401.5226770402 steps=  626 RMS= 0.82200E-03 Markov E=    -401.5226504     t=   322114.1
Qu      81764 E=     -400.0564986563 steps=  897 RMS= 0.89117E-03 Markov E=    -401.5226770     t=   322117.3
Qu      81765 E=     -384.9389107992 steps= 1097 RMS= 0.86630E-03 Markov E=    -400.0564987     t=   322121.3
Qu      81766 E=     -393.5119263132 steps=  641 RMS= 0.89749E-03 Markov E=    -400.0564987     t=   322123.4
Qu      81767 E=     -389.3324865262 steps=  581 RMS= 0.95661E-03 Markov E=    -400.0564987     t=   322125.2
Qu      81768 E=     -383.8311009282 steps=  539 RMS= 0.89508E-03 Markov E=    -400.0564987     t=   322126.8
Qu      81769 E=     -400.0565622337 steps=  700 RMS= 0.77314E-03 Markov E=    -400.0564987     t=   322129.1
Qu      81770 E=     -400.0565062999 steps=  473 RMS= 0.96266E-03 Markov E=    -400.0565622     t=   322130.5
Qu      81771 E=     -392.8573967517 steps=  540 RMS= 0.99022E-03 Markov E=    -400.0565063     t=   322132.1
Qu      81772 E=     -382.8194135356 steps=  673 RMS= 0.94208E-03 Markov E=    -400.0565063     t=   322134.3
Qu      81773 E=     -384.7164437952 steps=  467 RMS= 0.99582E-03 Markov E=    -400.0565063     t=   322135.6
Qu      81774 E=     -388.5980204945 steps=  434 RMS= 0.95896E-03 Markov E=    -400.0565063     t=   322136.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81775  did not converge
Qu      81775 E=     -383.8005842708 steps=  993 RMS= 0.64970E-02 Markov E=    -400.0565063     t=   322140.4
Qu      81776 E=     -390.7162454177 steps= 1553 RMS= 0.78755E-03 Markov E=    -400.0565063     t=   322146.3
Qu      81777 E=     -380.0963514623 steps=  717 RMS= 0.99263E-03 Markov E=    -400.0565063     t=   322148.7
Qu      81778 E=     -394.1638198273 steps=  773 RMS= 0.70226E-03 Markov E=    -400.0565063     t=   322151.3
Qu      81779 E=     -383.8800432313 steps=  662 RMS= 0.87702E-03 Markov E=    -400.0565063     t=   322153.6
Qu      81780 E=     -400.0565186502 steps=  709 RMS= 0.92945E-03 Markov E=    -400.0565063     t=   322156.0
Qu      81781 E=     -392.8852662451 steps=  764 RMS= 0.77209E-03 Markov E=    -400.0565187     t=   322158.6
Qu      81782 E=     -400.3458272810 steps=  856 RMS= 0.85208E-03 Markov E=    -400.0565187     t=   322161.5
Qu      81783 E=     -400.1025397431 steps=  495 RMS= 0.91700E-03 Markov E=    -400.3458273     t=   322163.0
Qu      81784 E=     -400.0588213563 steps=  703 RMS= 0.97631E-03 Markov E=    -400.1025397     t=   322165.3
Qu      81785 E=     -400.1025847965 steps=  505 RMS= 0.93917E-03 Markov E=    -400.0588214     t=   322166.8
Qu      81786 E=     -388.8583924657 steps=  588 RMS= 0.95794E-03 Markov E=    -400.1025848     t=   322168.7
Qu      81787 E=     -378.8386737100 steps=  479 RMS= 0.90519E-03 Markov E=    -400.1025848     t=   322170.0
Qu      81788 E=     -400.1025902660 steps=  670 RMS= 0.81510E-03 Markov E=    -400.1025848     t=   322172.2
Qu      81789 E=     -400.1025705648 steps=  458 RMS= 0.94232E-03 Markov E=    -400.1025903     t=   322173.5
Qu      81790 E=     -390.5190792355 steps=  713 RMS= 0.94848E-03 Markov E=    -400.1025706     t=   322175.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81791  did not converge
Qu      81791 E=   429917.3224087422 steps= 7875 RMS= 0.43773E-02 Markov E=    -400.1025706     t=   322209.3
Qu      81792 E=     -400.1025909716 steps=  514 RMS= 0.93974E-03 Markov E=    -400.1025706     t=   322210.9
Qu      81793 E=     -400.0684902947 steps=  929 RMS= 0.78894E-03 Markov E=    -400.1025910     t=   322214.2
Qu      81794 E=     -394.7765463320 steps=  585 RMS= 0.93233E-03 Markov E=    -400.0684903     t=   322216.0
Qu      81795 E=   147707.0971266908 steps= 4257 RMS= 0.90318E-03 Markov E=    -400.0684903     t=   322234.7
Qu      81796 E=     -400.0565117559 steps=  750 RMS= 0.95380E-03 Markov E=    -400.0684903     t=   322237.3
Qu      81797 E=     -400.0564623250 steps=  332 RMS= 0.99705E-03 Markov E=    -400.0565118     t=   322238.1
Qu      81798 E=     -388.0497370821 steps=  885 RMS= 0.71653E-03 Markov E=    -400.0564623     t=   322241.3
Qu      81799 E=     -392.6464741561 steps=  776 RMS= 0.82629E-03 Markov E=    -400.0564623     t=   322243.8
Qu      81800 E=     -400.1025789035 steps=  455 RMS= 0.95950E-03 Markov E=    -400.0564623     t=   322245.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      81801 E=     -400.0182767102 steps=  743 RMS= 0.85306E-03 Markov E=    -400.1025789     t=   322247.6
Qu      81802 E=     -390.1538615274 steps=  693 RMS= 0.96998E-03 Markov E=    -400.0182767     t=   322249.9
Qu      81803 E=     -393.2420188711 steps=  632 RMS= 0.94645E-03 Markov E=    -400.0182767     t=   322251.9
Qu      81804 E=     -385.5944279186 steps=  672 RMS= 0.94435E-03 Markov E=    -400.0182767     t=   322254.1
WARNING - Quench   81805  did not converge
Qu      81805 E=   970211.4907312972 steps=10000 RMS=  1.4192     Markov E=    -400.0182767     t=   322298.0
Qu      81806 E=     -400.0609821148 steps=  881 RMS= 0.83305E-03 Markov E=    -400.0182767     t=   322301.1
Qu      81807 E=     -397.9531968564 steps=  735 RMS= 0.98522E-03 Markov E=    -400.0609821     t=   322303.6
Qu      81808 E=     -382.1568519811 steps= 1129 RMS= 0.91510E-03 Markov E=    -397.9531969     t=   322307.7
Qu      81809 E=     -385.0686655306 steps=  656 RMS= 0.71939E-03 Markov E=    -397.9531969     t=   322309.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81810  did not converge
Qu      81810 E=     -394.8390804600 steps=  992 RMS= 0.29756E-01 Markov E=    -397.9531969     t=   322313.6
Qu      81811 E=     -386.3322224292 steps=  656 RMS= 0.82330E-03 Markov E=    -397.9531969     t=   322315.5
Qu      81812 E=     -397.8791335755 steps=  466 RMS= 0.96099E-03 Markov E=    -397.9531969     t=   322316.9
Qu      81813 E=     -388.4525747749 steps=  941 RMS= 0.70777E-03 Markov E=    -397.8791336     t=   322320.9
Qu      81814 E=     -388.0840453275 steps=  685 RMS= 0.83467E-03 Markov E=    -397.8791336     t=   322323.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81815  did not converge
Qu      81815 E=     -396.8766047654 steps=  972 RMS= 0.28787     Markov E=    -397.8791336     t=   322327.9
Qu      81816 E=     -384.7739515769 steps=  806 RMS= 0.77271E-03 Markov E=    -397.8791336     t=   322331.3
Qu      81817 E=     -385.3797104913 steps=  402 RMS= 0.82721E-03 Markov E=    -397.8791336     t=   322332.5
Qu      81818 E=     -393.7125273250 steps=  666 RMS= 0.74772E-03 Markov E=    -397.8791336     t=   322335.1
Qu      81819 E=     -389.7239453893 steps=  586 RMS= 0.81145E-03 Markov E=    -393.7125273     t=   322337.2
Qu      81820 E=     -389.5265699580 steps=  738 RMS= 0.98468E-03 Markov E=    -393.7125273     t=   322340.3
Qu      81821 E=     -380.0850946669 steps=  742 RMS= 0.97294E-03 Markov E=    -393.7125273     t=   322343.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81822  did not converge
Qu      81822 E=   429918.2431082477 steps= 4545 RMS= 0.41971E-02 Markov E=    -393.7125273     t=   322368.6
Qu      81823 E=     -375.6058577086 steps=  653 RMS= 0.98249E-03 Markov E=    -393.7125273     t=   322371.0
Qu      81824 E=     -374.1005397253 steps=  762 RMS= 0.98968E-03 Markov E=    -393.7125273     t=   322374.0
Qu      81825 E=     -374.7771296137 steps=  688 RMS= 0.88581E-03 Markov E=    -393.7125273     t=   322376.5
Qu      81826 E=     -384.4605885277 steps=  488 RMS= 0.72751E-03 Markov E=    -393.7125273     t=   322378.1
Qu      81827 E=     -379.5870078921 steps=  811 RMS= 0.87634E-03 Markov E=    -393.7125273     t=   322381.1
Qu      81828 E=     -392.6436663661 steps=  544 RMS= 0.77386E-03 Markov E=    -393.7125273     t=   322383.1
Qu      81829 E=     -382.9011858770 steps=  729 RMS= 0.91112E-03 Markov E=    -393.7125273     t=   322386.0
Qu      81830 E=   146681.5398350768 steps= 4815 RMS= 0.93205E-03 Markov E=    -393.7125273     t=   322412.0
Qu      81831 E=     -400.0565666234 steps=  940 RMS= 0.46974E-03 Markov E=    -393.7125273     t=   322416.0
Qu      81832 E=     -400.0565625218 steps=  680 RMS= 0.98226E-03 Markov E=    -400.0565666     t=   322418.6
Qu      81833 E=     -385.7325175368 steps=  744 RMS= 0.51724E-03 Markov E=    -400.0565625     t=   322421.4
Qu      81834 E=     -390.9197839734 steps= 1075 RMS= 0.68453E-03 Markov E=    -400.0565625     t=   322426.2
Qu      81835 E=   149516.1667696739 steps= 5122 RMS= 0.66327E-03 Markov E=    -400.0565625     t=   322453.2
Qu      81836 E=     -400.1026049288 steps=  602 RMS= 0.91123E-03 Markov E=    -400.0565625     t=   322455.4
Qu      81837 E=     -373.6012744330 steps=  767 RMS= 0.69351E-03 Markov E=    -400.1026049     t=   322458.1
Qu      81838 E=     -388.6892083433 steps=  482 RMS= 0.98574E-03 Markov E=    -400.1026049     t=   322459.6
WARNING - Quench   81839  did not converge
Qu      81839 E=   969212.3289226544 steps=10000 RMS=  3.0321     Markov E=    -400.1026049     t=   322513.7
Qu      81840 E=     -385.9094031052 steps= 1085 RMS= 0.67668E-03 Markov E=    -400.1026049     t=   322518.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81841  did not converge
Qu      81841 E=     -397.8910581230 steps=  975 RMS= 0.36324E-02 Markov E=    -400.1026049     t=   322522.7
Qu      81842 E=     -384.4920205426 steps=  521 RMS= 0.99657E-03 Markov E=    -400.1026049     t=   322524.4
Qu      81843 E=     -396.2671890652 steps=  521 RMS= 0.64440E-03 Markov E=    -400.1026049     t=   322526.2
Qu      81844 E=     -400.1025402608 steps=  364 RMS= 0.91561E-03 Markov E=    -400.1026049     t=   322527.2
Qu      81845 E=     -387.8531640786 steps=  714 RMS= 0.89444E-03 Markov E=    -400.1025403     t=   322530.1
Qu      81846 E=     -381.3375374999 steps=  565 RMS= 0.95352E-03 Markov E=    -400.1025403     t=   322532.0
Qu      81847 E=     -391.0657125781 steps=  615 RMS= 0.86799E-03 Markov E=    -400.1025403     t=   322534.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81848  did not converge
Qu      81848 E=   429767.4133639412 steps= 7797 RMS= 0.14227E-02 Markov E=    -400.1025403     t=   322575.8
Qu      81849 E=     -380.2771988762 steps=  861 RMS= 0.79338E-03 Markov E=    -400.1025403     t=   322579.4
Qu      81850 E=     -387.8540854442 steps=  735 RMS= 0.92308E-03 Markov E=    -400.1025403     t=   322582.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      81851 E=     -400.1044378535 steps=  749 RMS= 0.99300E-03 Markov E=    -400.1025403     t=   322585.4
Qu      81852 E=     -360.4409352358 steps=  619 RMS= 0.78445E-03 Markov E=    -400.1044379     t=   322587.7
Qu      81853 E=     -394.8699049309 steps=  786 RMS= 0.80284E-03 Markov E=    -400.1044379     t=   322590.9
Qu      81854 E=     -389.3885502862 steps=  487 RMS= 0.99034E-03 Markov E=    -400.1044379     t=   322592.4
Qu      81855 E=     -387.0902977062 steps=  963 RMS= 0.98084E-03 Markov E=    -400.1044379     t=   322596.4
Qu      81856 E=     -400.1025728181 steps=  360 RMS= 0.79251E-03 Markov E=    -400.1044379     t=   322597.4
Qu      81857 E=     -390.2283521189 steps=  961 RMS= 0.70929E-03 Markov E=    -400.1025728     t=   322601.5
Qu      81858 E=     -387.4905202719 steps=  364 RMS= 0.85995E-03 Markov E=    -400.1025728     t=   322602.6
Qu      81859 E=     -383.1056643322 steps=  697 RMS= 0.93307E-03 Markov E=    -400.1025728     t=   322605.3
Qu      81860 E=     3274.5338478284 steps=  609 RMS= 0.77734E-03 Markov E=    -400.1025728     t=   322607.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81861  did not converge
Qu      81861 E=     -387.2190177118 steps=  993 RMS= 0.72437E-02 Markov E=    -400.1025728     t=   322612.0
Qu      81862 E=     -382.3714539839 steps=  483 RMS= 0.78110E-03 Markov E=    -400.1025728     t=   322613.6
Qu      81863 E=     -365.2982250772 steps=  812 RMS= 0.74970E-03 Markov E=    -400.1025728     t=   322616.9
Qu      81864 E=     -400.1202606216 steps=  874 RMS= 0.93289E-03 Markov E=    -400.1025728     t=   322620.6
Qu      81865 E=     -387.5419383510 steps=  745 RMS= 0.77309E-03 Markov E=    -400.1202606     t=   322623.7
Qu      81866 E=     -386.3108734387 steps=  716 RMS= 0.52967E-03 Markov E=    -400.1202606     t=   322626.5
Qu      81867 E=     -397.8791450693 steps=  464 RMS= 0.91030E-03 Markov E=    -400.1202606     t=   322628.0
Qu      81868 E=     -400.0565119337 steps= 1000 RMS= 0.73880E-03 Markov E=    -397.8791451     t=   322632.4
Qu      81869 E=     -393.6619675384 steps=  861 RMS= 0.95783E-03 Markov E=    -400.0565119     t=   322636.1
Qu      81870 E=     -392.5088148423 steps=  804 RMS= 0.93282E-03 Markov E=    -400.0565119     t=   322639.4
Qu      81871 E=     -397.8791393973 steps=  496 RMS= 0.72960E-03 Markov E=    -400.0565119     t=   322641.1
Qu      81872 E=     -386.8083115703 steps= 1392 RMS= 0.88916E-03 Markov E=    -400.0565119     t=   322647.7
Qu      81873 E=     -385.7847659804 steps=  694 RMS= 0.81728E-03 Markov E=    -400.0565119     t=   322650.3
Qu      81874 E=     -397.8791577824 steps= 1075 RMS= 0.57612E-03 Markov E=    -400.0565119     t=   322654.9
Qu      81875 E=     -400.1025702502 steps=  434 RMS= 0.90960E-03 Markov E=    -397.8791578     t=   322656.2
Qu      81876 E=     -400.1025796258 steps=  440 RMS= 0.96749E-03 Markov E=    -400.1025703     t=   322657.6
Qu      81877 E=     -395.7615809949 steps=  704 RMS= 0.93063E-03 Markov E=    -400.1025796     t=   322660.4
Qu      81878 E=     -400.0561131058 steps=  723 RMS= 0.64915E-03 Markov E=    -400.1025796     t=   322663.3
Qu      81879 E=     -397.8791177883 steps=  424 RMS= 0.91333E-03 Markov E=    -400.0561131     t=   322664.6
Qu      81880 E=     -385.1129133875 steps=  903 RMS= 0.42960E-03 Markov E=    -397.8791178     t=   322668.2
Qu      81881 E=     -379.9230710170 steps=  547 RMS= 0.95181E-03 Markov E=    -397.8791178     t=   322670.1
Qu      81882 E=     -392.8991531750 steps=  512 RMS= 0.95483E-03 Markov E=    -397.8791178     t=   322671.9
Qu      81883 E=     -359.0387932674 steps=  590 RMS= 0.86457E-03 Markov E=    -397.8791178     t=   322674.0
Qu      81884 E=     -379.1874797990 steps=  875 RMS= 0.91958E-03 Markov E=    -397.8791178     t=   322677.6
Qu      81885 E=     -395.1752578502 steps=  913 RMS= 0.86877E-03 Markov E=    -397.8791178     t=   322681.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81886  did not converge
Qu      81886 E=     -365.6541566088 steps=  994 RMS= 0.43999E-02 Markov E=    -397.8791178     t=   322685.9
Qu      81887 E=     -392.4515951545 steps=  861 RMS= 0.79691E-03 Markov E=    -397.8791178     t=   322689.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81888  did not converge
Qu      81888 E=     -393.4574151528 steps=  989 RMS= 0.11267     Markov E=    -397.8791178     t=   322693.9
Qu      81889 E=     -400.0564893503 steps=  476 RMS= 0.99792E-03 Markov E=    -397.8791178     t=   322695.4
Qu      81890 E=     -391.4517161718 steps=  533 RMS= 0.86799E-03 Markov E=    -400.0564894     t=   322697.3
Qu      81891 E=     -393.2603582544 steps=  642 RMS= 0.84792E-03 Markov E=    -400.0564894     t=   322699.7
Qu      81892 E=     -400.1025902495 steps=  590 RMS= 0.94425E-03 Markov E=    -400.0564894     t=   322701.9
Qu      81893 E=     -393.6971489014 steps=  623 RMS= 0.99807E-03 Markov E=    -400.1025902     t=   322704.3
Qu      81894 E=     -399.3899615773 steps=  883 RMS= 0.95440E-03 Markov E=    -400.1025902     t=   322707.9
Qu      81895 E=     -382.0283614363 steps=  770 RMS= 0.84374E-03 Markov E=    -399.3899616     t=   322711.0
Qu      81896 E=     -400.0608324590 steps=  750 RMS= 0.99196E-03 Markov E=    -399.3899616     t=   322714.0
Qu      81897 E=     -400.0565076574 steps=  736 RMS= 0.78487E-03 Markov E=    -400.0608325     t=   322717.0
Qu      81898 E=     -392.1761171187 steps=  677 RMS= 0.79984E-03 Markov E=    -400.0565077     t=   322719.7
Qu      81899 E=     -391.2967003564 steps=  485 RMS= 0.87448E-03 Markov E=    -400.0565077     t=   322721.3
Qu      81900 E=     -400.0565173529 steps=  636 RMS= 0.94266E-03 Markov E=    -400.0565077     t=   322723.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      81901 E=     -389.5796602670 steps=  453 RMS= 0.89659E-03 Markov E=    -400.0565174     t=   322725.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81902  did not converge
Qu      81902 E=   418359.0668769146 steps= 7227 RMS= 0.54889E-02 Markov E=    -400.0565174     t=   322764.2
Qu      81903 E=     -400.0564837268 steps=  470 RMS= 0.99319E-03 Markov E=    -400.0565174     t=   322765.8
Qu      81904 E=     -381.6603512539 steps=  518 RMS= 0.90784E-03 Markov E=    -400.0564837     t=   322767.5
Qu      81905 E=     -392.8991936107 steps=  477 RMS= 0.91986E-03 Markov E=    -400.0564837     t=   322769.0
Qu      81906 E=     -400.0565127049 steps=  506 RMS= 0.94383E-03 Markov E=    -400.0564837     t=   322770.7
Qu      81907 E=     -400.0564963260 steps=  524 RMS= 0.91957E-03 Markov E=    -400.0565127     t=   322772.5
WARNING - Quench   81908  did not converge
Qu      81908 E=   973162.2391708646 steps=10000 RMS=  2.6067     Markov E=    -400.0564963     t=   322825.4
Qu      81909 E=     -392.9035664216 steps=  757 RMS= 0.92976E-03 Markov E=    -400.0564963     t=   322828.5
Qu      81910 E=     -395.7616394880 steps=  536 RMS= 0.98651E-03 Markov E=    -400.0564963     t=   322830.4
Qu      81911 E=     -386.8605634972 steps=  740 RMS= 0.91327E-03 Markov E=    -400.0564963     t=   322833.4
Qu      81912 E=     -389.5463172757 steps=  693 RMS= 0.70365E-03 Markov E=    -400.0564963     t=   322836.1
Qu      81913 E=     -400.3017020162 steps=  614 RMS= 0.83560E-03 Markov E=    -400.0564963     t=   322838.3
Qu      81914 E=     -385.6427468189 steps=  432 RMS= 0.83333E-03 Markov E=    -400.3017020     t=   322839.7
Qu      81915 E=     -384.4479540674 steps=  777 RMS= 0.76158E-03 Markov E=    -400.3017020     t=   322843.0
Qu      81916 E=     -400.1026059628 steps=  418 RMS= 0.81496E-03 Markov E=    -400.3017020     t=   322844.2
Qu      81917 E=     -400.1026015723 steps=  361 RMS= 0.70988E-03 Markov E=    -400.1026060     t=   322845.3
Qu      81918 E=     -379.0744428533 steps=  541 RMS= 0.92751E-03 Markov E=    -400.1026016     t=   322847.0
Qu      81919 E=     -387.2754247864 steps=  909 RMS= 0.88267E-03 Markov E=    -400.1026016     t=   322850.8
Qu      81920 E=     -400.1026005626 steps=  504 RMS= 0.81164E-03 Markov E=    -400.1026016     t=   322852.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81921  did not converge
Qu      81921 E=     -380.6963976488 steps=  995 RMS= 0.79978E-01 Markov E=    -400.1026006     t=   322856.8
Qu      81922 E=     -381.5354701203 steps=  608 RMS= 0.89816E-03 Markov E=    -400.1026006     t=   322859.0
Qu      81923 E=     -368.7833789344 steps=  827 RMS= 0.94994E-03 Markov E=    -400.1026006     t=   322862.4
Qu      81924 E=     -378.7324994322 steps=  724 RMS= 0.93809E-03 Markov E=    -400.1026006     t=   322865.1
Qu      81925 E=     -386.2043387960 steps=  786 RMS= 0.89042E-03 Markov E=    -400.1026006     t=   322868.2
Qu      81926 E=     -388.5305341775 steps=  383 RMS= 0.93501E-03 Markov E=    -400.1026006     t=   322869.3
Qu      81927 E=     -386.1045186574 steps=  799 RMS= 0.99174E-03 Markov E=    -400.1026006     t=   322872.4
Qu      81928 E=     -400.1243896432 steps=  650 RMS= 0.91085E-03 Markov E=    -400.1026006     t=   322874.8
Qu      81929 E=     -385.5111488694 steps=  724 RMS= 0.74756E-03 Markov E=    -400.1243896     t=   322877.7
Qu      81930 E=     -376.3082816638 steps=  842 RMS= 0.97585E-03 Markov E=    -400.1243896     t=   322881.1
Qu      81931 E=     -373.7405173299 steps=  868 RMS= 0.98562E-03 Markov E=    -400.1243896     t=   322884.8
Qu      81932 E=     -378.5441022397 steps=  529 RMS= 0.81957E-03 Markov E=    -400.1243896     t=   322886.6
Qu      81933 E=     -392.6074888733 steps=  512 RMS= 0.80352E-03 Markov E=    -400.1243896     t=   322888.3
Qu      81934 E=     -400.1223065449 steps=  480 RMS= 0.93575E-03 Markov E=    -400.1243896     t=   322889.9
Qu      81935 E=     -371.8707158118 steps= 1092 RMS= 0.69683E-03 Markov E=    -400.1223065     t=   322894.6
Qu      81936 E=     -399.0430707823 steps=  371 RMS= 0.99617E-03 Markov E=    -400.1223065     t=   322895.6
Qu      81937 E=     -399.6609928926 steps=  478 RMS= 0.72252E-03 Markov E=    -400.1223065     t=   322897.2
Qu      81938 E=     -395.0380506760 steps=  958 RMS= 0.44429E-03 Markov E=    -399.6609929     t=   322901.4
Qu      81939 E=     -381.6018785222 steps=  848 RMS= 0.85287E-03 Markov E=    -399.6609929     t=   322904.8
Qu      81940 E=     -382.4172553648 steps=  624 RMS= 0.92628E-03 Markov E=    -399.6609929     t=   322907.1
Qu      81941 E=     -384.0080213888 steps=  626 RMS= 0.95835E-03 Markov E=    -399.6609929     t=   322909.4
Qu      81942 E=     -386.8817610337 steps=  738 RMS= 0.93622E-03 Markov E=    -399.6609929     t=   322912.3
Qu      81943 E=     -379.8243603452 steps=  618 RMS= 0.81089E-03 Markov E=    -399.6609929     t=   322914.6
Qu      81944 E=     -385.5552602243 steps=  829 RMS= 0.86865E-03 Markov E=    -399.6609929     t=   322918.0
Qu      81945 E=     -390.3816266975 steps=  673 RMS= 0.78336E-03 Markov E=    -399.6609929     t=   322920.6
Qu      81946 E=     -388.7008988326 steps=  743 RMS= 0.88767E-03 Markov E=    -399.6609929     t=   322923.6
Qu      81947 E=     -388.5446661318 steps=  582 RMS= 0.70643E-03 Markov E=    -399.6609929     t=   322925.7
Qu      81948 E=     -397.4361978742 steps=  336 RMS= 0.92486E-03 Markov E=    -399.6609929     t=   322926.6
WARNING - Quench   81949  did not converge
Qu      81949 E=  1771319.3140582220 steps=10000 RMS=  6.9184     Markov E=    -397.4361979     t=   322980.6
Qu      81950 E=     -388.7716769825 steps=  790 RMS= 0.74907E-03 Markov E=    -397.4361979     t=   322983.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      81951 E=     -397.1203903837 steps=  770 RMS= 0.86336E-03 Markov E=    -397.4361979     t=   322986.9
Qu      81952 E=     -389.0406539661 steps=  445 RMS= 0.99930E-03 Markov E=    -397.1203904     t=   322988.2
Qu      81953 E=     -399.0430607586 steps=  587 RMS= 0.96886E-03 Markov E=    -397.1203904     t=   322990.4
Qu      81954 E=     -399.3183391340 steps=  519 RMS= 0.96123E-03 Markov E=    -399.0430608     t=   322992.2
Qu      81955 E=     -400.8922263708 steps=  364 RMS= 0.81938E-03 Markov E=    -399.3183391     t=   322993.3
Qu      81956 E=     -400.8922170118 steps=  575 RMS= 0.97439E-03 Markov E=    -400.8922264     t=   322995.3
Qu      81957 E=     -391.7085464234 steps=  688 RMS= 0.82603E-03 Markov E=    -400.8922170     t=   322998.0
Qu      81958 E=     -400.8922337212 steps=  498 RMS= 0.92997E-03 Markov E=    -400.8922170     t=   322999.7
Qu      81959 E=     -399.3183437107 steps=  758 RMS= 0.72822E-03 Markov E=    -400.8922337     t=   323002.8
Qu      81960 E=     3270.6462990747 steps= 1125 RMS= 0.94859E-03 Markov E=    -400.8922337     t=   323007.9
Qu      81961 E=     -393.9431779224 steps=  503 RMS= 0.97326E-03 Markov E=    -400.8922337     t=   323009.6
Qu      81962 E=     -386.3965977677 steps=  895 RMS= 0.76605E-03 Markov E=    -400.8922337     t=   323013.1
Qu      81963 E=     -391.8488331087 steps=  506 RMS= 0.68147E-03 Markov E=    -400.8922337     t=   323014.9
Qu      81964 E=     -384.5717356846 steps=  705 RMS= 0.83887E-03 Markov E=    -400.8922337     t=   323017.5
Qu      81965 E=     2105.5797325887 steps=  874 RMS= 0.76733E-03 Markov E=    -400.8922337     t=   323021.2
Qu      81966 E=     -399.3182990633 steps=  591 RMS= 0.98112E-03 Markov E=    -400.8922337     t=   323023.5
Qu      81967 E=     -399.3183283690 steps=  446 RMS= 0.99554E-03 Markov E=    -400.8922337     t=   323024.9
Qu      81968 E=     -392.2179995559 steps=  449 RMS= 0.85068E-03 Markov E=    -399.3183284     t=   323026.3
Qu      81969 E=     -400.8921960014 steps=  335 RMS= 0.97460E-03 Markov E=    -399.3183284     t=   323027.2
Qu      81970 E=     -393.9179259886 steps=  649 RMS= 0.88630E-03 Markov E=    -400.8921960     t=   323029.7
Qu      81971 E=     -383.1387676881 steps=  649 RMS= 0.75508E-03 Markov E=    -400.8921960     t=   323032.2
Qu      81972 E=     -400.8922097093 steps=  683 RMS= 0.78266E-03 Markov E=    -400.8921960     t=   323034.9
Qu      81973 E=     -398.1767837546 steps=  637 RMS= 0.90913E-03 Markov E=    -400.8922097     t=   323037.3
Qu      81974 E=     -393.5025536391 steps=  605 RMS= 0.98527E-03 Markov E=    -398.1767838     t=   323039.6
Qu      81975 E=     -390.4471597755 steps=  743 RMS= 0.96031E-03 Markov E=    -398.1767838     t=   323042.6
Qu      81976 E=     -393.4580296443 steps=  568 RMS= 0.96685E-03 Markov E=    -398.1767838     t=   323044.6
Qu      81977 E=     -393.4580781893 steps=  720 RMS= 0.61244E-03 Markov E=    -398.1767838     t=   323047.5
Qu      81978 E=     -392.0554415739 steps=  818 RMS= 0.88950E-03 Markov E=    -398.1767838     t=   323050.8
Qu      81979 E=     -400.8923102151 steps=  401 RMS= 0.88374E-03 Markov E=    -398.1767838     t=   323052.0
Qu      81980 E=     -388.3835273871 steps= 1090 RMS= 0.85078E-03 Markov E=    -400.8923102     t=   323056.9
WARNING - Quench   81981  did not converge
Qu      81981 E=   969207.8297379976 steps=10000 RMS=  2.2607     Markov E=    -400.8923102     t=   323110.9
Qu      81982 E=     -398.2137739484 steps=  669 RMS= 0.95601E-03 Markov E=    -400.8923102     t=   323113.5
Qu      81983 E=     -394.4144678906 steps=  716 RMS= 0.92479E-03 Markov E=    -400.8923102     t=   323116.3
Qu      81984 E=     -400.8920571874 steps=  584 RMS= 0.80695E-03 Markov E=    -400.8923102     t=   323118.5
Qu      81985 E=     -387.7486820715 steps=  579 RMS= 0.89095E-03 Markov E=    -400.8920572     t=   323120.6
Qu      81986 E=     3273.0301183285 steps= 1026 RMS= 0.73923E-03 Markov E=    -400.8920572     t=   323125.1
Qu      81987 E=     -385.2098402093 steps=  927 RMS= 0.80487E-03 Markov E=    -400.8920572     t=   323128.9
Qu      81988 E=     -384.9535784981 steps=  879 RMS= 0.96649E-03 Markov E=    -400.8920572     t=   323132.6
Qu      81989 E=     -399.3183156739 steps=  704 RMS= 0.95087E-03 Markov E=    -400.8920572     t=   323135.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   81990  did not converge
Qu      81990 E=   429910.2393687724 steps= 5886 RMS= 0.40429E-01 Markov E=    -400.8920572     t=   323167.2
Qu      81991 E=     -392.1976622521 steps=  652 RMS= 0.85700E-03 Markov E=    -400.8920572     t=   323169.6
Qu      81992 E=     -389.4381637326 steps=  551 RMS= 0.96575E-03 Markov E=    -400.8920572     t=   323171.5
Qu      81993 E=     -399.3183248986 steps=  447 RMS= 0.72660E-03 Markov E=    -400.8920572     t=   323173.0
Qu      81994 E=     -385.5296313996 steps=  764 RMS= 0.81977E-03 Markov E=    -400.8920572     t=   323175.9
Qu      81995 E=     -400.8950120354 steps=  709 RMS= 0.92649E-03 Markov E=    -400.8920572     t=   323178.7
Qu      81996 E=     -389.2107972085 steps=  661 RMS= 0.52717E-03 Markov E=    -400.8950120     t=   323181.2
Qu      81997 E=     -395.8127554717 steps=  908 RMS= 0.86696E-03 Markov E=    -400.8950120     t=   323184.9
Qu      81998 E=     -395.1389212889 steps=  613 RMS= 0.71367E-03 Markov E=    -400.8950120     t=   323187.2
Qu      81999 E=     -386.6177504008 steps=  857 RMS= 0.94072E-03 Markov E=    -400.8950120     t=   323190.7
Qu      82000 E=     -391.9887089831 steps=  668 RMS= 0.62111E-03 Markov E=    -400.8950120     t=   323193.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      82001 E=     -387.0420642680 steps=  651 RMS= 0.96054E-03 Markov E=    -400.8950120     t=   323195.9
Qu      82002 E=     -371.8288115479 steps=  985 RMS= 0.73048E-03 Markov E=    -400.8950120     t=   323199.8
Qu      82003 E=     -393.7564210329 steps=  750 RMS= 0.80532E-03 Markov E=    -400.8950120     t=   323202.8
Qu      82004 E=     -400.1199031807 steps=  759 RMS= 0.60030E-03 Markov E=    -400.8950120     t=   323205.8
Qu      82005 E=     -398.1477916484 steps=  554 RMS= 0.57999E-03 Markov E=    -400.1199032     t=   323207.8
Qu      82006 E=     -398.1950473978 steps=  804 RMS= 0.93161E-03 Markov E=    -400.1199032     t=   323211.2
Qu      82007 E=     -399.3183439287 steps=  552 RMS= 0.94580E-03 Markov E=    -400.1199032     t=   323213.2
Qu      82008 E=     -400.8922254015 steps=  478 RMS= 0.99770E-03 Markov E=    -399.3183439     t=   323214.7
Qu      82009 E=     -397.7738031038 steps=  588 RMS= 0.90903E-03 Markov E=    -400.8922254     t=   323216.9
Qu      82010 E=     -384.7760755206 steps=  578 RMS= 0.74908E-03 Markov E=    -400.8922254     t=   323219.0
Qu      82011 E=     -400.8924488412 steps=  611 RMS= 0.95184E-03 Markov E=    -400.8922254     t=   323221.3
Qu      82012 E=     -395.9033318724 steps=  494 RMS= 0.80060E-03 Markov E=    -400.8924488     t=   323223.0
Qu      82013 E=     -393.5022539063 steps=  638 RMS= 0.95705E-03 Markov E=    -400.8924488     t=   323225.4
Qu      82014 E=     -399.8607206261 steps=  478 RMS= 0.92467E-03 Markov E=    -400.8924488     t=   323227.0
Qu      82015 E=     -393.4478497595 steps=  496 RMS= 0.92311E-03 Markov E=    -400.8924488     t=   323228.7
Qu      82016 E=     -399.3183401533 steps=  417 RMS= 0.98966E-03 Markov E=    -400.8924488     t=   323229.9
Qu      82017 E=     -396.0123775194 steps=  730 RMS= 0.99584E-03 Markov E=    -400.8924488     t=   323232.9
Qu      82018 E=     -398.6171749033 steps=  436 RMS= 0.90061E-03 Markov E=    -400.8924488     t=   323234.3
Qu      82019 E=     -399.2359825188 steps=  681 RMS= 0.73256E-03 Markov E=    -400.8924488     t=   323236.8
WARNING - Quench   82020  did not converge
Qu      82020 E=   969203.0357523769 steps=10000 RMS=  3.9409     Markov E=    -400.8924488     t=   323291.3
Qu      82021 E=   147701.3060244897 steps= 4435 RMS= 0.96088E-03 Markov E=    -400.8924488     t=   323315.1
Qu      82022 E=     -389.0408498191 steps=  880 RMS= 0.94883E-03 Markov E=    -400.8924488     t=   323318.6
Qu      82023 E=     -393.2477547623 steps=  861 RMS= 0.97138E-03 Markov E=    -400.8924488     t=   323322.2
Qu      82024 E=     -398.7145116932 steps=  456 RMS= 0.81994E-03 Markov E=    -400.8924488     t=   323323.7
Qu      82025 E=     -392.6136030172 steps=  506 RMS= 0.90417E-03 Markov E=    -400.8924488     t=   323325.4
Qu      82026 E=     -393.2687938311 steps=  456 RMS= 0.74653E-03 Markov E=    -400.8924488     t=   323326.8
Qu      82027 E=     -386.2848702395 steps=  694 RMS= 0.93012E-03 Markov E=    -400.8924488     t=   323329.7
Qu      82028 E=     -383.9143935596 steps=  664 RMS= 0.67695E-03 Markov E=    -400.8924488     t=   323332.2
Qu      82029 E=     -388.9522209782 steps= 1075 RMS= 0.83576E-03 Markov E=    -400.8924488     t=   323337.0
Qu      82030 E=     -400.8922321913 steps=  391 RMS= 0.93244E-03 Markov E=    -400.8924488     t=   323338.2
Qu      82031 E=     -400.8922426786 steps=  491 RMS= 0.83296E-03 Markov E=    -400.8922322     t=   323339.8
Qu      82032 E=     -385.2366130122 steps=  749 RMS= 0.86173E-03 Markov E=    -400.8922427     t=   323342.8
Qu      82033 E=     -399.3183441354 steps=  507 RMS= 0.96053E-03 Markov E=    -400.8922427     t=   323344.5
Qu      82034 E=     -389.4886951246 steps=  524 RMS= 0.97848E-03 Markov E=    -399.3183441     t=   323346.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82035  did not converge
Qu      82035 E=   557436.3166413611 steps= 7572 RMS= 0.38150E-02 Markov E=    -399.3183441     t=   323388.4
Qu      82036 E=     -382.8949514624 steps=  638 RMS= 0.94965E-03 Markov E=    -399.3183441     t=   323390.8
Qu      82037 E=     -386.7762076677 steps=  591 RMS= 0.97781E-03 Markov E=    -399.3183441     t=   323393.0
Qu      82038 E=     -389.7454509085 steps=  458 RMS= 0.69403E-03 Markov E=    -399.3183441     t=   323394.5
Qu      82039 E=     -383.7286962653 steps=  535 RMS= 0.90745E-03 Markov E=    -399.3183441     t=   323396.4
Qu      82040 E=     -396.5171308263 steps=  685 RMS= 0.44500E-03 Markov E=    -399.3183441     t=   323399.1
Qu      82041 E=     -384.6243153235 steps=  533 RMS= 0.86108E-03 Markov E=    -399.3183441     t=   323401.0
Qu      82042 E=     -398.6171665307 steps=  460 RMS= 0.87598E-03 Markov E=    -399.3183441     t=   323402.5
Qu      82043 E=     -398.6171817210 steps=  523 RMS= 0.92723E-03 Markov E=    -398.6171665     t=   323404.3
Qu      82044 E=     -380.6054719890 steps=  698 RMS= 0.65088E-03 Markov E=    -398.6171817     t=   323407.1
Qu      82045 E=     -383.2414823595 steps=  797 RMS= 0.79709E-03 Markov E=    -398.6171817     t=   323410.4
Qu      82046 E=     -364.3155706553 steps=  616 RMS= 0.99171E-03 Markov E=    -398.6171817     t=   323412.6
Qu      82047 E=     -398.1746460874 steps=  691 RMS= 0.89053E-03 Markov E=    -398.6171817     t=   323415.3
Qu      82048 E=     -398.6171820055 steps=  561 RMS= 0.79703E-03 Markov E=    -398.6171817     t=   323417.3
Qu      82049 E=     -390.6284234401 steps=  466 RMS= 0.98742E-03 Markov E=    -398.6171820     t=   323418.8
Qu      82050 E=     -389.3611456968 steps=  447 RMS= 0.93387E-03 Markov E=    -398.6171820     t=   323420.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      82051 E=     -395.0447593874 steps=  423 RMS= 0.90627E-03 Markov E=    -398.6171820     t=   323421.6
Qu      82052 E=     -399.2680190531 steps=  727 RMS= 0.93764E-03 Markov E=    -398.6171820     t=   323424.4
Qu      82053 E=     -386.9352153441 steps=  787 RMS= 0.90140E-03 Markov E=    -399.2680191     t=   323427.6
Qu      82054 E=     -399.2681184309 steps=  748 RMS= 0.67518E-03 Markov E=    -399.2680191     t=   323430.7
Qu      82055 E=     -361.6789240459 steps=  697 RMS= 0.94791E-03 Markov E=    -399.2681184     t=   323433.4
Qu      82056 E=     -398.2323460387 steps=  513 RMS= 0.97248E-03 Markov E=    -399.2681184     t=   323435.1
Qu      82057 E=     -399.2741461834 steps=  477 RMS= 0.95086E-03 Markov E=    -398.2323460     t=   323436.7
Qu      82058 E=     -391.5672787419 steps= 1047 RMS= 0.80558E-03 Markov E=    -399.2741462     t=   323441.4
Qu      82059 E=     -399.2681068615 steps=  641 RMS= 0.85369E-03 Markov E=    -399.2741462     t=   323443.8
Qu      82060 E=     -399.2681136245 steps=  632 RMS= 0.89773E-03 Markov E=    -399.2681069     t=   323446.2
Qu      82061 E=     -398.6336282661 steps=  457 RMS= 0.99283E-03 Markov E=    -399.2681136     t=   323447.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82062  did not converge
Qu      82062 E=   563984.0246366742 steps= 6093 RMS= 0.11522E-01 Markov E=    -399.2681136     t=   323481.4
Qu      82063 E=     -399.2681186907 steps=  724 RMS= 0.78842E-03 Markov E=    -399.2681136     t=   323484.3
Qu      82064 E=     -387.2464802985 steps=  756 RMS= 0.81634E-03 Markov E=    -399.2681187     t=   323487.3
Qu      82065 E=     -383.2312089168 steps=  760 RMS= 0.68500E-03 Markov E=    -399.2681187     t=   323490.3
Qu      82066 E=     -391.0451606438 steps=  666 RMS= 0.63671E-03 Markov E=    -399.2681187     t=   323492.9
Qu      82067 E=     -399.2680993840 steps=  435 RMS= 0.69693E-03 Markov E=    -399.2681187     t=   323494.3
Qu      82068 E=     -399.2681018543 steps=  465 RMS= 0.90334E-03 Markov E=    -399.2680994     t=   323495.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82069  did not converge
Qu      82069 E=     1623.9794127160 steps=  106 RMS=  16209.     Markov E=    -399.2681019     t=   323496.8
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      82070 E=     -387.2383716542 steps=  658 RMS= 0.97551E-03 Markov E=    -399.2681019     t=   323499.4
Qu      82071 E=     -393.7108242292 steps=  577 RMS= 0.94312E-03 Markov E=    -399.2681019     t=   323501.5
Qu      82072 E=     -399.2681172218 steps=  546 RMS= 0.76022E-03 Markov E=    -399.2681019     t=   323503.4
Qu      82073 E=     -399.2681085594 steps=  460 RMS= 0.77990E-03 Markov E=    -399.2681172     t=   323504.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82074  did not converge
Qu      82074 E=   419038.2339399418 steps= 4599 RMS= 0.30541E-02 Markov E=    -399.2681086     t=   323529.2
Qu      82075 E=     -382.6925256589 steps=  643 RMS= 0.59437E-03 Markov E=    -399.2681086     t=   323531.6
Qu      82076 E=     -399.1698600157 steps=  638 RMS= 0.98856E-03 Markov E=    -399.2681086     t=   323534.1
Qu      82077 E=     -390.8562888359 steps=  626 RMS= 0.54042E-03 Markov E=    -399.1698600     t=   323536.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82078  did not converge
Qu      82078 E=   429915.3694858544 steps= 8844 RMS= 0.65898E-02 Markov E=    -399.1698600     t=   323583.8
Qu      82079 E=     -399.1772350047 steps=  803 RMS= 0.64404E-03 Markov E=    -399.1698600     t=   323587.0
Qu      82080 E=     -385.7625166277 steps=  583 RMS= 0.94770E-03 Markov E=    -399.1772350     t=   323589.1
Qu      82081 E=     -388.5690303100 steps=  670 RMS= 0.72945E-03 Markov E=    -399.1772350     t=   323591.7
Qu      82082 E=     -389.0267665368 steps=  610 RMS= 0.88860E-03 Markov E=    -399.1772350     t=   323594.0
Qu      82083 E=     -381.7940380857 steps=  752 RMS= 0.82164E-03 Markov E=    -399.1772350     t=   323597.1
Qu      82084 E=     -375.7200640050 steps= 1121 RMS= 0.85746E-03 Markov E=    -399.1772350     t=   323601.8
Qu      82085 E=     -389.1517892477 steps=  587 RMS= 0.94868E-03 Markov E=    -399.1772350     t=   323603.9
Qu      82086 E=     -395.5007583524 steps=  465 RMS= 0.72074E-03 Markov E=    -399.1772350     t=   323605.5
Qu      82087 E=     -398.1325144739 steps=  417 RMS= 0.97120E-03 Markov E=    -399.1772350     t=   323606.7
Qu      82088 E=     -399.1760216383 steps=  517 RMS= 0.89306E-03 Markov E=    -399.1772350     t=   323608.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82089  did not converge
Qu      82089 E=  1771310.3532760320 steps= 6988 RMS= 0.51187E-01 Markov E=    -399.1760216     t=   323646.6
Qu      82090 E=     -399.1730265026 steps=  606 RMS= 0.92998E-03 Markov E=    -399.1760216     t=   323648.9
Qu      82091 E=     -384.9786350236 steps=  861 RMS= 0.52922E-03 Markov E=    -399.1730265     t=   323652.5
Qu      82092 E=     -387.8645313521 steps=  718 RMS= 0.86201E-03 Markov E=    -399.1730265     t=   323655.4
Qu      82093 E=   149515.5805337673 steps= 4482 RMS= 0.89915E-03 Markov E=    -399.1730265     t=   323679.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82094  did not converge
Qu      82094 E=  1072647.2362795150 steps= 9320 RMS= 0.17078E-01 Markov E=    -399.1730265     t=   323730.4
Qu      82095 E=     -399.1698550193 steps=  433 RMS= 0.90638E-03 Markov E=    -399.1730265     t=   323731.8
Qu      82096 E=   146682.6448558175 steps= 3673 RMS= 0.88223E-03 Markov E=    -399.1698550     t=   323751.3
Qu      82097 E=     -399.1698147534 steps=  661 RMS= 0.92091E-03 Markov E=    -399.1698550     t=   323753.9
Qu      82098 E=     -399.1729273201 steps=  767 RMS= 0.93695E-03 Markov E=    -399.1698148     t=   323757.0
Qu      82099 E=     -390.9924876411 steps=  374 RMS= 0.99863E-03 Markov E=    -399.1729273     t=   323758.1
Qu      82100 E=     -398.1325246301 steps=  407 RMS= 0.84975E-03 Markov E=    -399.1729273     t=   323759.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      82101 E=     -386.3706709974 steps=  890 RMS= 0.67283E-03 Markov E=    -399.1729273     t=   323763.0
Qu      82102 E=     -399.1698449182 steps=  332 RMS= 0.82068E-03 Markov E=    -399.1729273     t=   323763.9
Qu      82103 E=     -398.1629120041 steps=  766 RMS= 0.95230E-03 Markov E=    -399.1698449     t=   323767.0
Qu      82104 E=     -382.2170596024 steps=  886 RMS= 0.67176E-03 Markov E=    -399.1698449     t=   323770.7
Qu      82105 E=     -390.6383961252 steps=  588 RMS= 0.94922E-03 Markov E=    -399.1698449     t=   323772.8
Qu      82106 E=     -399.1698569174 steps=  597 RMS= 0.79867E-03 Markov E=    -399.1698449     t=   323775.0
Qu      82107 E=     -383.7420675414 steps=  613 RMS= 0.81345E-03 Markov E=    -399.1698569     t=   323777.4
Qu      82108 E=     -399.1698427529 steps=  505 RMS= 0.78378E-03 Markov E=    -399.1698569     t=   323779.1
Qu      82109 E=     -376.8473390916 steps=  715 RMS= 0.78201E-03 Markov E=    -399.1698428     t=   323781.9
Qu      82110 E=     -386.7909324850 steps=  477 RMS= 0.87122E-03 Markov E=    -399.1698428     t=   323783.5
Qu      82111 E=     -399.1728917148 steps=  790 RMS= 0.93639E-03 Markov E=    -399.1698428     t=   323786.8
Qu      82112 E=     -382.0934773248 steps=  781 RMS= 0.92538E-03 Markov E=    -399.1728917     t=   323789.9
Qu      82113 E=     -395.7776726211 steps=  452 RMS= 0.88068E-03 Markov E=    -399.1728917     t=   323791.4
Qu      82114 E=     -386.0370697249 steps=  626 RMS= 0.98150E-03 Markov E=    -399.1728917     t=   323793.8
Qu      82115 E=     -398.5606206873 steps=  731 RMS= 0.93454E-03 Markov E=    -399.1728917     t=   323796.7
Qu      82116 E=     -398.0504586831 steps=  473 RMS= 0.90119E-03 Markov E=    -398.5606207     t=   323798.2
Qu      82117 E=     -398.0931493528 steps=  615 RMS= 0.90301E-03 Markov E=    -398.0504587     t=   323800.5
Qu      82118 E=     -399.0071284935 steps=  403 RMS= 0.75129E-03 Markov E=    -398.0931494     t=   323801.7
Qu      82119 E=     -395.9052905305 steps=  637 RMS= 0.78114E-03 Markov E=    -399.0071285     t=   323804.1
Qu      82120 E=     -383.3809156088 steps=  770 RMS= 0.91395E-03 Markov E=    -399.0071285     t=   323807.2
Qu      82121 E=     -399.0071351919 steps=  553 RMS= 0.95007E-03 Markov E=    -399.0071285     t=   323809.2
Qu      82122 E=     -385.1446919932 steps=  690 RMS= 0.79431E-03 Markov E=    -399.0071352     t=   323811.9
Qu      82123 E=     -383.5219637473 steps=  655 RMS= 0.84530E-03 Markov E=    -399.0071352     t=   323814.4
Qu      82124 E=     -391.5523634289 steps=  645 RMS= 0.88240E-03 Markov E=    -399.0071352     t=   323816.8
Qu      82125 E=     -394.6248601029 steps=  794 RMS= 0.88134E-03 Markov E=    -399.0071352     t=   323820.1
Qu      82126 E=     -389.3537421063 steps=  766 RMS= 0.91257E-03 Markov E=    -399.0071352     t=   323823.1
Qu      82127 E=     -399.0071410424 steps=  697 RMS= 0.77853E-03 Markov E=    -399.0071352     t=   323825.8
Qu      82128 E=     -399.0071325933 steps=  724 RMS= 0.77903E-03 Markov E=    -399.0071410     t=   323828.7
Qu      82129 E=     3289.2307660581 steps=  986 RMS= 0.62918E-03 Markov E=    -399.0071326     t=   323833.0
Qu      82130 E=     -399.0071364767 steps=  434 RMS= 0.94383E-03 Markov E=    -399.0071326     t=   323834.4
Qu      82131 E=     -398.0931504102 steps=  571 RMS= 0.90345E-03 Markov E=    -399.0071365     t=   323836.4
Qu      82132 E=     -399.0071192693 steps=  380 RMS= 0.88893E-03 Markov E=    -399.0071365     t=   323837.6
Qu      82133 E=     -393.6241972916 steps=  625 RMS= 0.56511E-03 Markov E=    -399.0071193     t=   323839.9
Qu      82134 E=     -377.5487732338 steps=  501 RMS= 0.70870E-03 Markov E=    -399.0071193     t=   323841.6
Qu      82135 E=     -398.7007810860 steps=  515 RMS= 0.91201E-03 Markov E=    -399.0071193     t=   323843.4
Qu      82136 E=     -400.6060085100 steps=  759 RMS= 0.75968E-03 Markov E=    -398.7007811     t=   323846.5
Qu      82137 E=     -392.7966850730 steps=  547 RMS= 0.91554E-03 Markov E=    -400.6060085     t=   323848.4
Qu      82138 E=     -383.7036772453 steps=  716 RMS= 0.86407E-03 Markov E=    -400.6060085     t=   323851.2
Qu      82139 E=     -398.8344345504 steps=  525 RMS= 0.99678E-03 Markov E=    -400.6060085     t=   323853.1
Qu      82140 E=     -398.7007878983 steps=  865 RMS= 0.78489E-03 Markov E=    -398.8344346     t=   323856.8
Qu      82141 E=     -398.8344486625 steps=  592 RMS= 0.92984E-03 Markov E=    -398.7007879     t=   323859.0
Qu      82142 E=     -385.9097503420 steps=  766 RMS= 0.60402E-03 Markov E=    -398.8344487     t=   323862.2
Qu      82143 E=     -398.8368229835 steps=  473 RMS= 0.94302E-03 Markov E=    -398.8344487     t=   323863.7
Qu      82144 E=     -388.4343140077 steps=  467 RMS= 0.88360E-03 Markov E=    -398.8368230     t=   323865.2
Qu      82145 E=     -390.9757057492 steps=  640 RMS= 0.72742E-03 Markov E=    -398.8368230     t=   323867.6
Qu      82146 E=     -398.7940092694 steps=  541 RMS= 0.86096E-03 Markov E=    -398.8368230     t=   323869.5
Qu      82147 E=     -381.9946266491 steps=  613 RMS= 0.93475E-03 Markov E=    -398.7940093     t=   323871.6
Qu      82148 E=     -386.5016410935 steps=  863 RMS= 0.96636E-03 Markov E=    -398.7940093     t=   323875.1
Qu      82149 E=     -393.1344636184 steps=  781 RMS= 0.97960E-03 Markov E=    -398.7940093     t=   323878.3
Qu      82150 E=     -377.0768880963 steps=  735 RMS= 0.71325E-03 Markov E=    -398.7940093     t=   323881.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      82151 E=     -393.8827796484 steps=  662 RMS= 0.95630E-03 Markov E=    -398.7940093     t=   323883.7
Qu      82152 E=     -390.2705399387 steps=  605 RMS= 0.91895E-03 Markov E=    -398.7940093     t=   323885.9
Qu      82153 E=     -390.2155032522 steps=  443 RMS= 0.94722E-03 Markov E=    -398.7940093     t=   323887.3
Qu      82154 E=     -393.8808914474 steps=  522 RMS= 0.95136E-03 Markov E=    -398.7940093     t=   323889.1
Qu      82155 E=     -392.2160696112 steps=  782 RMS= 0.93636E-03 Markov E=    -398.7940093     t=   323892.3
Qu      82156 E=     -398.8344340413 steps=  631 RMS= 0.83927E-03 Markov E=    -398.7940093     t=   323894.7
Qu      82157 E=     -384.5703941361 steps=  523 RMS= 0.80394E-03 Markov E=    -398.8344340     t=   323896.5
Qu      82158 E=     -390.9687751678 steps=  720 RMS= 0.92640E-03 Markov E=    -398.8344340     t=   323899.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82159  did not converge
Qu      82159 E=     -385.3707689390 steps=  992 RMS= 0.58473E-01 Markov E=    -398.8344340     t=   323903.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82160  did not converge
Qu      82160 E=  1771300.1754338400 steps= 7849 RMS= 0.29916E-01 Markov E=    -398.8344340     t=   323946.2
Qu      82161 E=     -391.5410079442 steps=  605 RMS= 0.85072E-03 Markov E=    -398.8344340     t=   323948.4
Qu      82162 E=     -375.1174191978 steps=  979 RMS= 0.82417E-03 Markov E=    -398.8344340     t=   323952.5
Qu      82163 E=     -388.4342948136 steps=  569 RMS= 0.86701E-03 Markov E=    -398.8344340     t=   323954.6
Qu      82164 E=     -389.7619956363 steps=  699 RMS= 0.95043E-03 Markov E=    -398.8344340     t=   323957.3
Qu      82165 E=     -384.4687566747 steps=  662 RMS= 0.98530E-03 Markov E=    -398.8344340     t=   323959.9
Qu      82166 E=     -398.7007872134 steps=  473 RMS= 0.99608E-03 Markov E=    -398.8344340     t=   323961.5
Qu      82167 E=     -393.3197827498 steps=  795 RMS= 0.91346E-03 Markov E=    -398.7007872     t=   323964.8
Qu      82168 E=     -398.7007918417 steps=  471 RMS= 0.89874E-03 Markov E=    -398.7007872     t=   323966.3
Qu      82169 E=     -393.6262207691 steps=  697 RMS= 0.76667E-03 Markov E=    -398.7007918     t=   323969.1
Qu      82170 E=     -389.5813527647 steps=  684 RMS= 0.58370E-03 Markov E=    -398.7007918     t=   323971.8
Qu      82171 E=     2105.9437369291 steps=  528 RMS= 0.94043E-03 Markov E=    -398.7007918     t=   323973.6
Qu      82172 E=     -389.2984795093 steps=  670 RMS= 0.83836E-03 Markov E=    -398.7007918     t=   323976.2
Qu      82173 E=     -393.4623698720 steps=  488 RMS= 0.97111E-03 Markov E=    -398.7007918     t=   323977.8
Qu      82174 E=     -393.4630903359 steps=  687 RMS= 0.96554E-03 Markov E=    -393.4623699     t=   323980.5
Qu      82175 E=     -388.8313200732 steps=  916 RMS= 0.83225E-03 Markov E=    -393.4630903     t=   323984.5
Qu      82176 E=     -379.0480376043 steps=  824 RMS= 0.64444E-03 Markov E=    -393.4630903     t=   323987.8
Qu      82177 E=     -392.3773624641 steps=  744 RMS= 0.97215E-03 Markov E=    -393.4630903     t=   323990.8
Qu      82178 E=     -385.8671892042 steps=  764 RMS= 0.72622E-03 Markov E=    -392.3773625     t=   323993.9
Qu      82179 E=     -388.8725152928 steps=  770 RMS= 0.99172E-03 Markov E=    -392.3773625     t=   323997.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82180  did not converge
Qu      82180 E=   426570.5316628646 steps= 9995 RMS= 0.46171E-02 Markov E=    -392.3773625     t=   324051.3
Qu      82181 E=     -390.9967665688 steps=  799 RMS= 0.95368E-03 Markov E=    -392.3773625     t=   324054.5
Qu      82182 E=     -386.6477833967 steps=  821 RMS= 0.94352E-03 Markov E=    -392.3773625     t=   324057.8
Qu      82183 E=     -385.0567302159 steps=  683 RMS= 0.83008E-03 Markov E=    -392.3773625     t=   324060.4
Qu      82184 E=     -388.2172098103 steps=  665 RMS= 0.97549E-03 Markov E=    -392.3773625     t=   324063.0
Qu      82185 E=     -389.4772578609 steps=  760 RMS= 0.84681E-03 Markov E=    -392.3773625     t=   324066.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82186  did not converge
Qu      82186 E=   431841.0509566264 steps= 5354 RMS= 0.52220E-02 Markov E=    -392.3773625     t=   324094.9
Qu      82187 E=     -389.8362784872 steps=  655 RMS= 0.79342E-03 Markov E=    -392.3773625     t=   324097.5
Qu      82188 E=     -399.7159878592 steps=  931 RMS= 0.60197E-03 Markov E=    -392.3773625     t=   324101.4
Qu      82189 E=     -399.6696980222 steps=  675 RMS= 0.92786E-03 Markov E=    -399.7159879     t=   324104.0
Qu      82190 E=     -399.6677544243 steps=  671 RMS= 0.90684E-03 Markov E=    -399.6696980     t=   324106.5
WARNING - Quench   82191  did not converge
Qu      82191 E=  1070589.2646634520 steps=10000 RMS= 0.27185     Markov E=    -399.6677544     t=   324160.5
Qu      82192 E=     -399.6682173373 steps=  738 RMS= 0.97531E-03 Markov E=    -399.6677544     t=   324163.5
Qu      82193 E=     -392.8417872729 steps=  692 RMS= 0.79415E-03 Markov E=    -399.6682173     t=   324166.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82194  did not converge
Qu      82194 E=  1697931.9661324520 steps= 9249 RMS= 0.20768E-01 Markov E=    -399.6682173     t=   324217.0
Qu      82195 E=     -390.0298769843 steps=  529 RMS= 0.92550E-03 Markov E=    -399.6682173     t=   324218.9
Qu      82196 E=     -394.3681575173 steps=  784 RMS= 0.84915E-03 Markov E=    -399.6682173     t=   324222.1
Qu      82197 E=     -397.5522789789 steps=  591 RMS= 0.89220E-03 Markov E=    -399.6682173     t=   324224.3
Qu      82198 E=     -388.7309391524 steps=  770 RMS= 0.85744E-03 Markov E=    -397.5522790     t=   324227.4
Qu      82199 E=     -387.5354702945 steps=  662 RMS= 0.91119E-03 Markov E=    -397.5522790     t=   324230.0
Qu      82200 E=     -394.0921381449 steps=  636 RMS= 0.87617E-03 Markov E=    -397.5522790     t=   324232.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      82201 E=     -387.3159691705 steps=  625 RMS= 0.71101E-03 Markov E=    -397.5522790     t=   324234.8
Qu      82202 E=     -391.0715035485 steps=  414 RMS= 0.99414E-03 Markov E=    -397.5522790     t=   324236.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82203  did not converge
Qu      82203 E=     3280.4208952907 steps=  997 RMS= 0.32380E-01 Markov E=    -397.5522790     t=   324240.5
Qu      82204 E=     -397.5522827250 steps=  470 RMS= 0.98030E-03 Markov E=    -397.5522790     t=   324242.0
Qu      82205 E=     -397.5523019688 steps=  755 RMS= 0.69278E-03 Markov E=    -397.5522827     t=   324245.1
Qu      82206 E=     -397.5522838861 steps=  361 RMS= 0.87540E-03 Markov E=    -397.5523020     t=   324246.2
Qu      82207 E=     -397.5522903824 steps=  493 RMS= 0.97148E-03 Markov E=    -397.5522839     t=   324247.8
Qu      82208 E=     -397.5522993321 steps=  535 RMS= 0.81583E-03 Markov E=    -397.5522904     t=   324249.7
Qu      82209 E=     -399.6547822276 steps=  850 RMS= 0.80310E-03 Markov E=    -397.5522993     t=   324253.3
Qu      82210 E=     -399.6745138082 steps=  795 RMS= 0.99714E-03 Markov E=    -399.6547822     t=   324256.6
Qu      82211 E=     -391.1210824653 steps=  784 RMS= 0.94833E-03 Markov E=    -399.6745138     t=   324259.7
Qu      82212 E=     -390.8106167697 steps=  461 RMS= 0.81880E-03 Markov E=    -399.6745138     t=   324261.2
Qu      82213 E=     -391.6354870867 steps=  824 RMS= 0.67182E-03 Markov E=    -399.6745138     t=   324264.6
WARNING - Quench   82214  did not converge
Qu      82214 E=  1460444.8665146020 steps=10000 RMS=  1.6844     Markov E=    -399.6745138     t=   324319.5
Qu      82215 E=     -385.8971805358 steps=  913 RMS= 0.77084E-03 Markov E=    -399.6745138     t=   324323.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82216  did not converge
Qu      82216 E=     2981.1852524264 steps=  996 RMS= 0.35506E-01 Markov E=    -399.6745138     t=   324327.8
WARNING - Quench   82217  did not converge
Qu      82217 E=   969424.1882304370 steps=10000 RMS= 0.52564     Markov E=    -399.6745138     t=   324383.0
Qu      82218 E=     -394.4683786319 steps=  538 RMS= 0.99736E-03 Markov E=    -399.6745138     t=   324384.9
Qu      82219 E=     -389.6776019152 steps=  805 RMS= 0.92672E-03 Markov E=    -399.6745138     t=   324388.4
Qu      82220 E=     -399.5144422282 steps=  756 RMS= 0.74003E-03 Markov E=    -399.6745138     t=   324391.6
Qu      82221 E=     -394.9270115959 steps=  803 RMS= 0.94033E-03 Markov E=    -399.5144422     t=   324395.1
Qu      82222 E=     -399.5143954365 steps=  463 RMS= 0.96865E-03 Markov E=    -399.5144422     t=   324396.7
Qu      82223 E=     -399.5144059111 steps=  626 RMS= 0.77318E-03 Markov E=    -399.5143954     t=   324399.2
Qu      82224 E=     -388.1291560207 steps=  657 RMS= 0.83380E-03 Markov E=    -399.5144059     t=   324401.8
Qu      82225 E=     -399.5143866327 steps=  422 RMS= 0.82538E-03 Markov E=    -399.5144059     t=   324403.1
Qu      82226 E=     -392.1639902441 steps=  451 RMS= 0.93251E-03 Markov E=    -399.5143866     t=   324404.5
Qu      82227 E=     -399.5143787892 steps=  354 RMS= 0.94844E-03 Markov E=    -399.5143866     t=   324405.5
Qu      82228 E=     -399.5144091518 steps=  600 RMS= 0.88942E-03 Markov E=    -399.5143788     t=   324407.8
Qu      82229 E=     -392.3629159862 steps=  829 RMS= 0.87120E-03 Markov E=    -399.5144092     t=   324411.3
Qu      82230 E=     -399.5144570445 steps=  849 RMS= 0.94100E-03 Markov E=    -399.5144092     t=   324414.9
Qu      82231 E=     -389.2263923086 steps=  616 RMS= 0.94168E-03 Markov E=    -399.5144570     t=   324417.3
Qu      82232 E=     -394.2878089530 steps=  451 RMS= 0.88503E-03 Markov E=    -399.5144570     t=   324418.7
WARNING - Quench   82233  did not converge
Qu      82233 E=  1025521.2546287470 steps=10000 RMS=  9.6069     Markov E=    -399.5144570     t=   324476.2
Qu      82234 E=     -399.5144159040 steps=  742 RMS= 0.99917E-03 Markov E=    -399.5144570     t=   324479.3
Qu      82235 E=     -381.2485557084 steps= 1243 RMS= 0.97377E-03 Markov E=    -399.5144159     t=   324484.8
Qu      82236 E=     -397.3775823822 steps=  522 RMS= 0.97477E-03 Markov E=    -399.5144159     t=   324486.7
Qu      82237 E=     -384.6446755155 steps=  661 RMS= 0.83778E-03 Markov E=    -399.5144159     t=   324489.1
Qu      82238 E=     -398.5357506641 steps=  560 RMS= 0.86906E-03 Markov E=    -399.5144159     t=   324491.2
Qu      82239 E=     -398.5357419074 steps=  394 RMS= 0.69833E-03 Markov E=    -398.5357507     t=   324492.3
Qu      82240 E=     -398.6618808202 steps=  490 RMS= 0.96474E-03 Markov E=    -398.5357419     t=   324494.0
Qu      82241 E=     -400.5415066952 steps=  710 RMS= 0.84042E-03 Markov E=    -398.6618808     t=   324496.8
Qu      82242 E=     -400.3936076803 steps=  496 RMS= 0.96940E-03 Markov E=    -400.5415067     t=   324498.4
WARNING - Quench   82243  did not converge
Qu      82243 E=   969200.1230529305 steps=10000 RMS= 0.17688     Markov E=    -400.3936077     t=   324552.2
Qu      82244 E=     -391.3594844818 steps=  443 RMS= 0.87912E-03 Markov E=    -400.3936077     t=   324553.6
Qu      82245 E=     -389.0041184475 steps=  674 RMS= 0.93017E-03 Markov E=    -400.3936077     t=   324556.2
Qu      82246 E=     -400.5414606423 steps=  478 RMS= 0.83714E-03 Markov E=    -400.3936077     t=   324557.8
Qu      82247 E=     -400.5414598737 steps=  618 RMS= 0.96612E-03 Markov E=    -400.5414606     t=   324560.1
Qu      82248 E=     -394.8606658821 steps=  477 RMS= 0.54805E-03 Markov E=    -400.5414599     t=   324561.7
Qu      82249 E=     -400.1813076153 steps=  560 RMS= 0.99922E-03 Markov E=    -400.5414599     t=   324563.7
Qu      82250 E=     -391.5185963161 steps=  650 RMS= 0.79712E-03 Markov E=    -400.1813076     t=   324566.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      82251 E=     -394.8606660377 steps=  658 RMS= 0.94417E-03 Markov E=    -400.1813076     t=   324568.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82252  did not converge
Qu      82252 E=  1050718.4938040430 steps= 8387 RMS= 0.18559E-01 Markov E=    -400.1813076     t=   324614.9
Qu      82253 E=     -394.4669899748 steps=  590 RMS= 0.99541E-03 Markov E=    -400.1813076     t=   324617.1
Qu      82254 E=     -377.2773611479 steps=  831 RMS= 0.73073E-03 Markov E=    -400.1813076     t=   324620.5
Qu      82255 E=     -380.8155120893 steps=  512 RMS= 0.87781E-03 Markov E=    -400.1813076     t=   324622.3
Qu      82256 E=     -387.3253911385 steps=  471 RMS= 0.96078E-03 Markov E=    -400.1813076     t=   324623.8
Qu      82257 E=     -400.1831970737 steps=  670 RMS= 0.70306E-03 Markov E=    -400.1813076     t=   324626.4
Qu      82258 E=     -375.8124976894 steps=  796 RMS= 0.85212E-03 Markov E=    -400.1831971     t=   324629.5
Qu      82259 E=     -392.8747651024 steps=  874 RMS= 0.85896E-03 Markov E=    -400.1831971     t=   324633.1
Qu      82260 E=     -393.3870303204 steps=  449 RMS= 0.69728E-03 Markov E=    -400.1831971     t=   324634.6
Qu      82261 E=     -390.5671770878 steps=  757 RMS= 0.77373E-03 Markov E=    -400.1831971     t=   324637.7
Qu      82262 E=     -398.4013688552 steps=  489 RMS= 0.91344E-03 Markov E=    -400.1831971     t=   324639.3
Qu      82263 E=     -385.1177348365 steps=  502 RMS= 0.94720E-03 Markov E=    -398.4013689     t=   324641.0
Qu      82264 E=     -398.4013793335 steps=  518 RMS= 0.77432E-03 Markov E=    -398.4013689     t=   324642.8
Qu      82265 E=     -382.8883545926 steps=  662 RMS= 0.74647E-03 Markov E=    -398.4013793     t=   324645.3
Qu      82266 E=     -388.7459881855 steps=  625 RMS= 0.84976E-03 Markov E=    -398.4013793     t=   324647.6
Qu      82267 E=     -392.8028370015 steps=  658 RMS= 0.70949E-03 Markov E=    -398.4013793     t=   324650.1
Qu      82268 E=     -384.8169619750 steps=  502 RMS= 0.99530E-03 Markov E=    -398.4013793     t=   324651.8
Qu      82269 E=     -398.2807967582 steps=  357 RMS= 0.75299E-03 Markov E=    -398.4013793     t=   324652.8
Qu      82270 E=     -393.2630848969 steps=  984 RMS= 0.76162E-03 Markov E=    -398.2807968     t=   324657.2
Qu      82271 E=     -398.7515945930 steps= 1419 RMS= 0.87227E-03 Markov E=    -398.2807968     t=   324663.6
Qu      82272 E=     -391.6172414309 steps=  704 RMS= 0.98598E-03 Markov E=    -398.7515946     t=   324666.3
Qu      82273 E=     -399.0752700146 steps=  886 RMS= 0.83902E-03 Markov E=    -398.7515946     t=   324670.0
Qu      82274 E=     -384.5529892136 steps=  813 RMS= 0.87829E-03 Markov E=    -399.0752700     t=   324673.2
Qu      82275 E=     -388.4751986016 steps=  791 RMS= 0.91685E-03 Markov E=    -399.0752700     t=   324676.6
Qu      82276 E=     -386.3383943233 steps=  594 RMS= 0.92283E-03 Markov E=    -399.0752700     t=   324678.8
Qu      82277 E=     -398.9835693413 steps=  502 RMS= 0.98773E-03 Markov E=    -399.0752700     t=   324680.5
Qu      82278 E=     -398.9834982983 steps=  689 RMS= 0.99229E-03 Markov E=    -398.9835693     t=   324683.2
Qu      82279 E=     -385.1454041363 steps=  552 RMS= 0.94797E-03 Markov E=    -398.9834983     t=   324685.1
Qu      82280 E=     3281.4238415833 steps=  865 RMS= 0.96108E-03 Markov E=    -398.9834983     t=   324688.8
WARNING - Quench   82281  did not converge
Qu      82281 E=   969211.6636605476 steps=10000 RMS=  5.3903     Markov E=    -398.9834983     t=   324742.3
Qu      82282 E=     -398.9835865025 steps=  739 RMS= 0.93062E-03 Markov E=    -398.9834983     t=   324745.3
Qu      82283 E=     -387.9331277751 steps=  806 RMS= 0.94282E-03 Markov E=    -398.9835865     t=   324748.6
Qu      82284 E=     -373.8009762999 steps= 1499 RMS= 0.77439E-03 Markov E=    -398.9835865     t=   324755.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82285  did not converge
Qu      82285 E=     -400.9951184580 steps=  993 RMS= 0.19931E-02 Markov E=    -398.9835865     t=   324759.8
Qu      82286 E=     -389.6486268933 steps=  831 RMS= 0.80214E-03 Markov E=    -400.9951185     t=   324763.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82287  did not converge
Qu      82287 E=     -392.0245605832 steps=  992 RMS= 0.10831E-01 Markov E=    -400.9951185     t=   324767.5
Qu      82288 E=     -390.8200545732 steps=  798 RMS= 0.81092E-03 Markov E=    -400.9951185     t=   324770.7
Qu      82289 E=     -400.9940892457 steps=  686 RMS= 0.81943E-03 Markov E=    -400.9951185     t=   324773.4
Qu      82290 E=     -392.3264853237 steps=  621 RMS= 0.96346E-03 Markov E=    -400.9940892     t=   324775.8
Qu      82291 E=     -393.6758813774 steps=  529 RMS= 0.88559E-03 Markov E=    -400.9940892     t=   324777.6
Qu      82292 E=     -387.9647709553 steps=  738 RMS= 0.82564E-03 Markov E=    -400.9940892     t=   324780.4
Qu      82293 E=     -393.6059106071 steps=  648 RMS= 0.72515E-03 Markov E=    -400.9940892     t=   324782.8
Qu      82294 E=     -398.8346170994 steps=  425 RMS= 0.72783E-03 Markov E=    -400.9940892     t=   324784.1
Qu      82295 E=     -393.4735480596 steps=  414 RMS= 0.91275E-03 Markov E=    -400.9940892     t=   324785.4
Qu      82296 E=     -400.9940573281 steps=  406 RMS= 0.95936E-03 Markov E=    -400.9940892     t=   324786.6
Qu      82297 E=     -388.7154997908 steps=  611 RMS= 0.97841E-03 Markov E=    -400.9940573     t=   324788.9
Qu      82298 E=     -377.1595543478 steps=  838 RMS= 0.83643E-03 Markov E=    -400.9940573     t=   324792.2
Qu      82299 E=     -391.2237684631 steps=  886 RMS= 0.96457E-03 Markov E=    -400.9940573     t=   324795.9
Qu      82300 E=     -398.8346115009 steps=  525 RMS= 0.90123E-03 Markov E=    -400.9940573     t=   324797.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      82301 E=     -398.9835859498 steps=  293 RMS= 0.78405E-03 Markov E=    -400.9940573     t=   324798.6
Qu      82302 E=     -400.9802500461 steps=  718 RMS= 0.92686E-03 Markov E=    -400.9940573     t=   324801.4
Qu      82303 E=     -400.9940907848 steps=  625 RMS= 0.87148E-03 Markov E=    -400.9802500     t=   324803.8
Qu      82304 E=     -384.6981205198 steps=  675 RMS= 0.67530E-03 Markov E=    -400.9940908     t=   324806.3
Qu      82305 E=     -381.6189225234 steps=  667 RMS= 0.80255E-03 Markov E=    -400.9940908     t=   324808.9
Qu      82306 E=     -385.8172730477 steps=  452 RMS= 0.92974E-03 Markov E=    -400.9940908     t=   324810.3
Qu      82307 E=     -396.8817283501 steps= 1028 RMS= 0.85110E-03 Markov E=    -400.9940908     t=   324815.0
Qu      82308 E=     -400.9940922408 steps=  415 RMS= 0.91335E-03 Markov E=    -400.9940908     t=   324816.2
Qu      82309 E=     -398.8346204368 steps=  446 RMS= 0.94330E-03 Markov E=    -400.9940922     t=   324817.7
Qu      82310 E=     -395.6770539409 steps=  551 RMS= 0.76765E-03 Markov E=    -400.9940922     t=   324819.6
Qu      82311 E=     -398.2082829306 steps=  801 RMS= 0.71937E-03 Markov E=    -400.9940922     t=   324822.9
Qu      82312 E=     -400.9940961366 steps=  545 RMS= 0.86262E-03 Markov E=    -400.9940922     t=   324824.8
Qu      82313 E=     -390.2610121021 steps=  714 RMS= 0.85802E-03 Markov E=    -400.9940961     t=   324827.6
Qu      82314 E=     -393.1617647275 steps=  641 RMS= 0.95659E-03 Markov E=    -400.9940961     t=   324830.0
Qu      82315 E=     -384.2362240292 steps=  667 RMS= 0.95516E-03 Markov E=    -400.9940961     t=   324832.6
Qu      82316 E=     -400.9940949363 steps=  653 RMS= 0.91325E-03 Markov E=    -400.9940961     t=   324835.1
Qu      82317 E=     -390.0176943100 steps=  821 RMS= 0.98899E-03 Markov E=    -400.9940949     t=   324838.5
Qu      82318 E=     -398.8345932522 steps=  750 RMS= 0.93957E-03 Markov E=    -400.9940949     t=   324841.6
Qu      82319 E=     -400.9940713245 steps=  465 RMS= 0.87300E-03 Markov E=    -400.9940949     t=   324843.1
Qu      82320 E=     -400.9940923322 steps=  359 RMS= 0.94930E-03 Markov E=    -400.9940713     t=   324844.1
Qu      82321 E=     -391.2564243235 steps=  628 RMS= 0.50918E-03 Markov E=    -400.9940923     t=   324846.5
Qu      82322 E=     -400.9941048100 steps=  716 RMS= 0.82527E-03 Markov E=    -400.9940923     t=   324849.4
Qu      82323 E=     -400.9941163353 steps=  548 RMS= 0.95900E-03 Markov E=    -400.9941048     t=   324851.3
Qu      82324 E=     -392.0226925348 steps=  627 RMS= 0.86502E-03 Markov E=    -400.9941163     t=   324853.7
Qu      82325 E=     -379.5758403833 steps= 1114 RMS= 0.64198E-03 Markov E=    -400.9941163     t=   324858.5
Qu      82326 E=     -391.0187577848 steps=  679 RMS= 0.82145E-03 Markov E=    -400.9941163     t=   324861.2
Qu      82327 E=     -382.7207430469 steps=  891 RMS= 0.85591E-03 Markov E=    -400.9941163     t=   324864.7
Qu      82328 E=     -387.3448174680 steps=  605 RMS= 0.94712E-03 Markov E=    -400.9941163     t=   324867.0
Qu      82329 E=     -382.2415537617 steps=  866 RMS= 0.88845E-03 Markov E=    -400.9941163     t=   324870.6
Qu      82330 E=     -361.5839728982 steps=  742 RMS= 0.62943E-03 Markov E=    -400.9941163     t=   324873.5
Qu      82331 E=     2943.0768231780 steps=  695 RMS= 0.91755E-03 Markov E=    -400.9941163     t=   324876.3
Qu      82332 E=     3293.9116876179 steps=  691 RMS= 0.81649E-03 Markov E=    -400.9941163     t=   324879.1
Qu      82333 E=     -380.3583708487 steps=  704 RMS= 0.78025E-03 Markov E=    -400.9941163     t=   324881.7
Qu      82334 E=     -384.5076781332 steps=  743 RMS= 0.70267E-03 Markov E=    -400.9941163     t=   324884.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82335  did not converge
Qu      82335 E=     -388.6355084106 steps=  993 RMS= 0.16910E-01 Markov E=    -400.9941163     t=   324889.0
Qu      82336 E=     -386.8046801994 steps=  712 RMS= 0.71426E-03 Markov E=    -400.9941163     t=   324891.7
Qu      82337 E=     -400.8632593018 steps=  433 RMS= 0.94682E-03 Markov E=    -400.9941163     t=   324893.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82338  did not converge
Qu      82338 E=   419763.1823308312 steps= 9925 RMS= 0.22915E-02 Markov E=    -400.8632593     t=   324947.7
Qu      82339 E=     -387.4732492735 steps=  911 RMS= 0.67786E-03 Markov E=    -400.8632593     t=   324951.6
Qu      82340 E=     -379.5330270912 steps= 1048 RMS= 0.94234E-03 Markov E=    -400.8632593     t=   324956.0
Qu      82341 E=     -398.6954333830 steps=  652 RMS= 0.70261E-03 Markov E=    -400.8632593     t=   324958.4
Qu      82342 E=     -389.3085418583 steps=  538 RMS= 0.81357E-03 Markov E=    -400.8632593     t=   324960.4
Qu      82343 E=     -391.2117003838 steps=  564 RMS= 0.96784E-03 Markov E=    -400.8632593     t=   324962.4
Qu      82344 E=     -386.6898564410 steps=  834 RMS= 0.90431E-03 Markov E=    -400.8632593     t=   324965.8
Qu      82345 E=     -386.7682736548 steps=  675 RMS= 0.62738E-03 Markov E=    -400.8632593     t=   324968.4
Qu      82346 E=     -387.5659440707 steps=  525 RMS= 0.95454E-03 Markov E=    -400.8632593     t=   324970.2
Qu      82347 E=     -400.7937484260 steps=  711 RMS= 0.89011E-03 Markov E=    -400.8632593     t=   324973.0
Qu      82348 E=     -400.8632472037 steps=  339 RMS= 0.92245E-03 Markov E=    -400.7937484     t=   324973.9
Qu      82349 E=     -396.9865192443 steps=  609 RMS= 0.89776E-03 Markov E=    -400.8632472     t=   324976.2
Qu      82350 E=     -386.7684491648 steps=  383 RMS= 0.88480E-03 Markov E=    -400.8632472     t=   324977.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      82351 E=     -398.6954044315 steps=  376 RMS= 0.96639E-03 Markov E=    -400.8632472     t=   324978.4
Qu      82352 E=     -385.0687027155 steps=  634 RMS= 0.98557E-03 Markov E=    -398.6954044     t=   324980.7
Qu      82353 E=     -376.8466330416 steps=  919 RMS= 0.71978E-03 Markov E=    -398.6954044     t=   324984.5
Qu      82354 E=     3272.9053636016 steps=  690 RMS= 0.79246E-03 Markov E=    -398.6954044     t=   324987.2
Qu      82355 E=     -400.8632634676 steps=  439 RMS= 0.92453E-03 Markov E=    -398.6954044     t=   324988.6
Qu      82356 E=     -392.5366937998 steps=  491 RMS= 0.87028E-03 Markov E=    -400.8632635     t=   324990.2
Qu      82357 E=     -387.9692805349 steps=  621 RMS= 0.87419E-03 Markov E=    -400.8632635     t=   324992.5
Qu      82358 E=     -398.9543494671 steps=  460 RMS= 0.95724E-03 Markov E=    -400.8632635     t=   324994.0
Qu      82359 E=     -398.9543847186 steps=  481 RMS= 0.97692E-03 Markov E=    -398.9543495     t=   324995.6
Qu      82360 E=     -398.9544103583 steps=  484 RMS= 0.90418E-03 Markov E=    -398.9543847     t=   324997.2
Qu      82361 E=     -394.3560996752 steps=  455 RMS= 0.98483E-03 Markov E=    -398.9544104     t=   324998.7
Qu      82362 E=     -398.8295223990 steps=  494 RMS= 0.88000E-03 Markov E=    -398.9544104     t=   325000.4
Qu      82363 E=     -378.1114055809 steps=  804 RMS= 0.90729E-03 Markov E=    -398.9544104     t=   325003.5
Qu      82364 E=     -398.8294858340 steps=  315 RMS= 0.98269E-03 Markov E=    -398.9544104     t=   325004.3
Qu      82365 E=     -398.8294904851 steps=  468 RMS= 0.86530E-03 Markov E=    -398.8294858     t=   325005.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82366  did not converge
Qu      82366 E=     2104.6411748023 steps=  994 RMS= 0.38799E-01 Markov E=    -398.8294905     t=   325010.4
Qu      82367 E=     -398.8294858400 steps=  456 RMS= 0.97777E-03 Markov E=    -398.8294905     t=   325011.9
Qu      82368 E=     -390.4469079813 steps=  750 RMS= 0.95095E-03 Markov E=    -398.8294858     t=   325014.9
Qu      82369 E=     -390.5257672412 steps=  611 RMS= 0.99179E-03 Markov E=    -390.4469080     t=   325017.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82370  did not converge
Qu      82370 E=     -384.4500357572 steps=  995 RMS= 0.13790E-01 Markov E=    -390.5257672     t=   325021.4
Qu      82371 E=     -387.5209206425 steps=  562 RMS= 0.91765E-03 Markov E=    -390.5257672     t=   325023.4
Qu      82372 E=     -390.5357256089 steps=  473 RMS= 0.93375E-03 Markov E=    -390.5257672     t=   325024.9
Qu      82373 E=     -387.7444395320 steps=  629 RMS= 0.72020E-03 Markov E=    -390.5357256     t=   325027.2
Qu      82374 E=     -388.4958934960 steps=  966 RMS= 0.69626E-03 Markov E=    -390.5357256     t=   325031.5
Qu      82375 E=     2110.5650937421 steps=  534 RMS= 0.91241E-03 Markov E=    -390.5357256     t=   325033.3
Qu      82376 E=     -378.5406865909 steps=  695 RMS= 0.74826E-03 Markov E=    -390.5357256     t=   325036.0
Qu      82377 E=     -385.8868512495 steps=  842 RMS= 0.81052E-03 Markov E=    -390.5357256     t=   325039.6
Qu      82378 E=     -383.9257270868 steps=  490 RMS= 0.99101E-03 Markov E=    -390.5357256     t=   325041.2
Qu      82379 E=     -389.5977753331 steps=  690 RMS= 0.88421E-03 Markov E=    -390.5357256     t=   325043.8
Qu      82380 E=     -383.7200121927 steps=  635 RMS= 0.93962E-03 Markov E=    -390.5357256     t=   325046.2
Qu      82381 E=     -381.1850314453 steps=  685 RMS= 0.82080E-03 Markov E=    -390.5357256     t=   325048.8
Qu      82382 E=     -384.8490777606 steps=  816 RMS= 0.95822E-03 Markov E=    -390.5357256     t=   325052.1
Qu      82383 E=     -384.5048514134 steps=  726 RMS= 0.79865E-03 Markov E=    -390.5357256     t=   325055.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82384  did not converge
Qu      82384 E=  1250020.9184105200 steps= 8181 RMS= 0.60128E-01 Markov E=    -390.5357256     t=   325100.2
Qu      82385 E=     -383.7191127898 steps=  452 RMS= 0.90161E-03 Markov E=    -390.5357256     t=   325101.6
Qu      82386 E=     -385.1149439245 steps=  491 RMS= 0.95101E-03 Markov E=    -390.5357256     t=   325103.2
Qu      82387 E=     -387.5221800924 steps=  457 RMS= 0.67031E-03 Markov E=    -390.5357256     t=   325104.7
Qu      82388 E=     -385.0230917168 steps=  889 RMS= 0.74147E-03 Markov E=    -390.5357256     t=   325108.5
Qu      82389 E=     -386.1120914131 steps=  770 RMS= 0.97408E-03 Markov E=    -390.5357256     t=   325111.6
Qu      82390 E=     -372.3533765622 steps=  614 RMS= 0.97298E-03 Markov E=    -390.5357256     t=   325113.9
Qu      82391 E=   147221.3613496340 steps= 5297 RMS= 0.97297E-03 Markov E=    -390.5357256     t=   325142.5
Qu      82392 E=     -382.9494474520 steps=  969 RMS= 0.87581E-03 Markov E=    -390.5357256     t=   325146.5
Qu      82393 E=     -382.2447306359 steps=  845 RMS= 0.95896E-03 Markov E=    -390.5357256     t=   325150.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82394  did not converge
Qu      82394 E=     1581.4679911420 steps=  992 RMS= 0.41880     Markov E=    -390.5357256     t=   325154.3
Qu      82395 E=     -390.5257811735 steps=  481 RMS= 0.85776E-03 Markov E=    -390.5357256     t=   325155.9
Qu      82396 E=     -387.2838534297 steps= 1062 RMS= 0.53075E-03 Markov E=    -390.5357256     t=   325160.5
Qu      82397 E=     -386.7234191285 steps=  773 RMS= 0.87782E-03 Markov E=    -387.2838534     t=   325163.6
Qu      82398 E=     -383.2459511009 steps=  739 RMS= 0.99551E-03 Markov E=    -386.7234191     t=   325166.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82399  did not converge
Qu      82399 E=  1752611.3341764050 steps= 7684 RMS= 0.22148E-01 Markov E=    -386.7234191     t=   325208.7
Qu      82400 E=     -387.5106787010 steps=  880 RMS= 0.83714E-03 Markov E=    -386.7234191     t=   325212.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      82401 E=     -385.4933972157 steps=  681 RMS= 0.98950E-03 Markov E=    -387.5106787     t=   325215.0
Qu      82402 E=     2111.1986867232 steps= 1055 RMS= 0.76791E-03 Markov E=    -387.5106787     t=   325219.7
Qu      82403 E=     -387.5082105271 steps=  621 RMS= 0.60710E-03 Markov E=    -387.5106787     t=   325222.0
Qu      82404 E=     -375.8766562334 steps=  670 RMS= 0.72172E-03 Markov E=    -387.5082105     t=   325224.6
Qu      82405 E=     -387.5080995723 steps=  568 RMS= 0.88618E-03 Markov E=    -387.5082105     t=   325226.6
Qu      82406 E=     -379.0634113108 steps=  622 RMS= 0.75051E-03 Markov E=    -387.5080996     t=   325228.8
Qu      82407 E=     -387.5081561058 steps=  446 RMS= 0.94239E-03 Markov E=    -387.5080996     t=   325230.2
Qu      82408 E=     -387.5125426880 steps=  961 RMS= 0.82001E-03 Markov E=    -387.5081561     t=   325234.3
Qu      82409 E=     -392.9440959396 steps=  799 RMS= 0.70288E-03 Markov E=    -387.5125427     t=   325237.5
Qu      82410 E=     -378.1818899340 steps=  673 RMS= 0.94943E-03 Markov E=    -392.9440959     t=   325240.1
Qu      82411 E=     -384.9034244886 steps=  565 RMS= 0.84925E-03 Markov E=    -392.9440959     t=   325242.2
Qu      82412 E=     -387.4156526835 steps=  794 RMS= 0.98006E-03 Markov E=    -392.9440959     t=   325245.5
Qu      82413 E=     -389.7484549826 steps=  445 RMS= 0.98591E-03 Markov E=    -392.9440959     t=   325246.8
Qu      82414 E=     -383.1623845646 steps=  594 RMS= 0.87756E-03 Markov E=    -392.9440959     t=   325249.0
Qu      82415 E=     -385.8338966416 steps=  702 RMS= 0.82358E-03 Markov E=    -392.9440959     t=   325251.7
Qu      82416 E=     -389.2370105160 steps=  797 RMS= 0.99711E-03 Markov E=    -392.9440959     t=   325255.0
Qu      82417 E=     -389.2080509687 steps=  427 RMS= 0.92966E-03 Markov E=    -392.9440959     t=   325256.3
Qu      82418 E=     -392.9440685371 steps=  424 RMS= 0.96143E-03 Markov E=    -392.9440959     t=   325257.6
WARNING - Quench   82419  did not converge
Qu      82419 E=   602822.0542655489 steps=10000 RMS=  3.7436     Markov E=    -392.9440685     t=   325313.0
Qu      82420 E=     -393.0476758452 steps=  583 RMS= 0.91133E-03 Markov E=    -392.9440685     t=   325315.1
Qu      82421 E=     -378.5284972027 steps=  771 RMS= 0.90271E-03 Markov E=    -393.0476758     t=   325317.9
Qu      82422 E=     -390.5384891225 steps= 1292 RMS= 0.90663E-03 Markov E=    -393.0476758     t=   325323.8
Qu      82423 E=     -383.2422550227 steps=  499 RMS= 0.87118E-03 Markov E=    -393.0476758     t=   325325.5
Qu      82424 E=     -386.5613907580 steps=  504 RMS= 0.66688E-03 Markov E=    -393.0476758     t=   325327.1
Qu      82425 E=     -391.9539025846 steps=  774 RMS= 0.91034E-03 Markov E=    -393.0476758     t=   325330.2
Qu      82426 E=     -384.2627397455 steps=  498 RMS= 0.94225E-03 Markov E=    -393.0476758     t=   325331.8
Qu      82427 E=     -387.4713533951 steps=  975 RMS= 0.94393E-03 Markov E=    -393.0476758     t=   325336.0
Qu      82428 E=     -394.0161959433 steps=  607 RMS= 0.78382E-03 Markov E=    -393.0476758     t=   325338.2
Qu      82429 E=     -386.4017305066 steps=  446 RMS= 0.97709E-03 Markov E=    -394.0161959     t=   325339.6
Qu      82430 E=     -388.5079308057 steps=  402 RMS= 0.88465E-03 Markov E=    -394.0161959     t=   325340.8
Qu      82431 E=     -390.1871590474 steps=  784 RMS= 0.97204E-03 Markov E=    -394.0161959     t=   325343.9
Qu      82432 E=     -385.5485827998 steps=  666 RMS= 0.98076E-03 Markov E=    -394.0161959     t=   325346.4
Qu      82433 E=     -379.2516336988 steps=  886 RMS= 0.88969E-03 Markov E=    -394.0161959     t=   325349.9
Qu      82434 E=     -391.9465906576 steps=  708 RMS= 0.93417E-03 Markov E=    -394.0161959     t=   325352.7
Qu      82435 E=     -391.9539514108 steps=  434 RMS= 0.94892E-03 Markov E=    -394.0161959     t=   325354.0
Qu      82436 E=     -391.4328300481 steps=  653 RMS= 0.67670E-03 Markov E=    -394.0161959     t=   325356.5
Qu      82437 E=     -394.0142759255 steps=  481 RMS= 0.89656E-03 Markov E=    -394.0161959     t=   325358.1
Qu      82438 E=     -388.5080135104 steps=  516 RMS= 0.82246E-03 Markov E=    -394.0142759     t=   325359.8
Qu      82439 E=     -390.3003523856 steps=  432 RMS= 0.94272E-03 Markov E=    -394.0142759     t=   325361.2
Qu      82440 E=     -394.6334645413 steps=  807 RMS= 0.79362E-03 Markov E=    -394.0142759     t=   325364.5
Qu      82441 E=     -385.7689179250 steps=  983 RMS= 0.77702E-03 Markov E=    -394.6334645     t=   325368.8
Qu      82442 E=     2978.5381828040 steps=  840 RMS= 0.48190E-03 Markov E=    -394.6334645     t=   325372.3
Qu      82443 E=     -390.5700596071 steps=  557 RMS= 0.99321E-03 Markov E=    -394.6334645     t=   325374.3
Qu      82444 E=     -394.6308389999 steps=  468 RMS= 0.78202E-03 Markov E=    -394.6334645     t=   325375.9
Qu      82445 E=     -390.2060735998 steps=  756 RMS= 0.86692E-03 Markov E=    -394.6308390     t=   325378.9
Qu      82446 E=     -371.4188257239 steps=  761 RMS= 0.89435E-03 Markov E=    -394.6308390     t=   325381.7
Qu      82447 E=     -384.5128446196 steps=  520 RMS= 0.87696E-03 Markov E=    -394.6308390     t=   325383.5
Qu      82448 E=     -395.6401297208 steps=  451 RMS= 0.93977E-03 Markov E=    -394.6308390     t=   325384.9
Qu      82449 E=     -385.6653914124 steps=  867 RMS= 0.68774E-03 Markov E=    -395.6401297     t=   325388.6
Qu      82450 E=     -386.8036116141 steps=  699 RMS= 0.75845E-03 Markov E=    -395.6401297     t=   325391.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      82451 E=     -395.6401238914 steps=  468 RMS= 0.77709E-03 Markov E=    -395.6401297     t=   325392.8
Qu      82452 E=     -381.4220330706 steps= 1752 RMS= 0.94863E-03 Markov E=    -395.6401239     t=   325400.7
Qu      82453 E=     -395.6400884472 steps=  394 RMS= 0.95331E-03 Markov E=    -395.6401239     t=   325401.9
Qu      82454 E=     -391.9967965000 steps=  651 RMS= 0.66042E-03 Markov E=    -395.6400884     t=   325404.3
Qu      82455 E=     -388.0073779333 steps=  663 RMS= 0.95258E-03 Markov E=    -395.6400884     t=   325406.8
Qu      82456 E=   147107.9580326637 steps= 4140 RMS= 0.99536E-03 Markov E=    -395.6400884     t=   325428.6
Qu      82457 E=     -385.7633012818 steps=  777 RMS= 0.84080E-03 Markov E=    -395.6400884     t=   325431.8
Qu      82458 E=     -388.1572918219 steps=  629 RMS= 0.71713E-03 Markov E=    -395.6400884     t=   325434.1
Qu      82459 E=     -394.6539867250 steps=  365 RMS= 0.76539E-03 Markov E=    -395.6400884     t=   325435.2
Qu      82460 E=     -390.7083085027 steps=  548 RMS= 0.94970E-03 Markov E=    -394.6539867     t=   325437.0
Qu      82461 E=     -353.1988867616 steps=  552 RMS= 0.92869E-03 Markov E=    -394.6539867     t=   325439.0
Qu      82462 E=     -395.6401272774 steps=  432 RMS= 0.88791E-03 Markov E=    -394.6539867     t=   325440.3
Qu      82463 E=     -393.8785732458 steps=  464 RMS= 0.80383E-03 Markov E=    -395.6401273     t=   325441.8
Qu      82464 E=     -377.3706049968 steps=  485 RMS= 0.66719E-03 Markov E=    -395.6401273     t=   325443.5
Qu      82465 E=   159542.6474787469 steps= 6753 RMS= 0.82343E-03 Markov E=    -395.6401273     t=   325479.7
Qu      82466 E=     -391.5619648706 steps=  530 RMS= 0.82976E-03 Markov E=    -395.6401273     t=   325481.5
Qu      82467 E=     3307.1900863975 steps=  913 RMS= 0.83912E-03 Markov E=    -395.6401273     t=   325485.5
Qu      82468 E=     -394.5260229737 steps=  739 RMS= 0.81323E-03 Markov E=    -395.6401273     t=   325488.5
Qu      82469 E=     -394.6146940946 steps=  413 RMS= 0.95994E-03 Markov E=    -394.5260230     t=   325489.7
Qu      82470 E=     -386.9754332980 steps=  570 RMS= 0.97962E-03 Markov E=    -394.6146941     t=   325491.7
Qu      82471 E=     -393.7094352628 steps=  578 RMS= 0.96682E-03 Markov E=    -394.6146941     t=   325493.7
Qu      82472 E=     -384.3207909709 steps=  450 RMS= 0.88073E-03 Markov E=    -393.7094353     t=   325495.2
Qu      82473 E=     -394.5186932739 steps=  663 RMS= 0.80319E-03 Markov E=    -393.7094353     t=   325497.7
Qu      82474 E=     -391.2228135738 steps=  460 RMS= 0.92216E-03 Markov E=    -394.5186933     t=   325499.2
Qu      82475 E=     -394.5186969942 steps=  506 RMS= 0.94662E-03 Markov E=    -394.5186933     t=   325500.8
Qu      82476 E=     2113.1596223390 steps=  837 RMS= 0.57770E-03 Markov E=    -394.5186970     t=   325504.2
Qu      82477 E=     -388.0528138074 steps=  745 RMS= 0.73911E-03 Markov E=    -394.5186970     t=   325507.2
Qu      82478 E=     -394.5187071922 steps=  486 RMS= 0.89572E-03 Markov E=    -394.5186970     t=   325508.8
Qu      82479 E=     -389.7815747927 steps=  838 RMS= 0.91171E-03 Markov E=    -394.5187072     t=   325512.2
Qu      82480 E=     -394.6192054159 steps=  497 RMS= 0.83483E-03 Markov E=    -394.5187072     t=   325513.8
Qu      82481 E=     -391.5800312020 steps=  539 RMS= 0.91081E-03 Markov E=    -394.6192054     t=   325515.7
Qu      82482 E=     -390.3682861785 steps=  786 RMS= 0.67425E-03 Markov E=    -391.5800312     t=   325518.9
Qu      82483 E=     -388.0304709128 steps=  759 RMS= 0.97365E-03 Markov E=    -390.3682862     t=   325521.9
Qu      82484 E=     -386.9553684819 steps=  532 RMS= 0.99585E-03 Markov E=    -388.0304709     t=   325523.8
Qu      82485 E=   148575.8125190883 steps= 4737 RMS= 0.88656E-03 Markov E=    -388.0304709     t=   325549.2
Qu      82486 E=     -388.0255793389 steps=  447 RMS= 0.94841E-03 Markov E=    -388.0304709     t=   325550.6
Qu      82487 E=     -388.0255835834 steps=  376 RMS= 0.74185E-03 Markov E=    -388.0255793     t=   325551.7
Qu      82488 E=     -368.5164205491 steps=  874 RMS= 0.74380E-03 Markov E=    -388.0255836     t=   325555.1
Qu      82489 E=     -388.0258260412 steps=  573 RMS= 0.75072E-03 Markov E=    -388.0255836     t=   325557.1
Qu      82490 E=     -383.8921486944 steps=  784 RMS= 0.93711E-03 Markov E=    -388.0258260     t=   325560.3
Qu      82491 E=     -388.0255981389 steps=  481 RMS= 0.80322E-03 Markov E=    -388.0258260     t=   325561.9
Qu      82492 E=     -382.9628622307 steps=  682 RMS= 0.66197E-03 Markov E=    -388.0255981     t=   325564.5
Qu      82493 E=     -387.0873513135 steps=  997 RMS= 0.48132E-03 Markov E=    -388.0255981     t=   325568.9
WARNING - Quench   82494  did not converge
Qu      82494 E=   558563.6293214444 steps=10000 RMS= 0.97008     Markov E=    -387.0873513     t=   325625.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      82495 E=     -387.0872830449 steps=  633 RMS= 0.97194E-03 Markov E=    -387.0873513     t=   325627.4
Qu      82496 E=     -394.9763896916 steps=  825 RMS= 0.89088E-03 Markov E=    -387.0872830     t=   325630.8
Qu      82497 E=     -394.9820923162 steps=  413 RMS= 0.78947E-03 Markov E=    -394.9763897     t=   325632.0
Qu      82498 E=     -395.1064610263 steps=  464 RMS= 0.95301E-03 Markov E=    -394.9820923     t=   325633.5
Qu      82499 E=   147540.0827774302 steps= 6418 RMS= 0.63422E-03 Markov E=    -395.1064610     t=   325668.5
Qu      82500 E=     -394.9821023753 steps=  444 RMS= 0.93130E-03 Markov E=    -395.1064610     t=   325669.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      82501 E=     -382.3157090653 steps=  919 RMS= 0.58317E-03 Markov E=    -394.9821024     t=   325673.9
Qu      82502 E=     -395.1064612545 steps=  519 RMS= 0.98773E-03 Markov E=    -394.9821024     t=   325675.7
Qu      82503 E=     -385.8608787959 steps=  552 RMS= 0.83230E-03 Markov E=    -395.1064613     t=   325677.7
Qu      82504 E=     -395.1064593462 steps=  454 RMS= 0.81170E-03 Markov E=    -395.1064613     t=   325679.1
Qu      82505 E=     -391.1296162236 steps=  709 RMS= 0.98750E-03 Markov E=    -395.1064593     t=   325681.9
Qu      82506 E=     -394.9821103461 steps=  372 RMS= 0.68680E-03 Markov E=    -395.1064593     t=   325683.0
Qu      82507 E=     -384.3317832581 steps=  725 RMS= 0.83783E-03 Markov E=    -394.9821103     t=   325685.9
Qu      82508 E=     -386.5263756162 steps=  666 RMS= 0.90203E-03 Markov E=    -394.9821103     t=   325688.4
Qu      82509 E=     -394.3747484525 steps=  680 RMS= 0.90052E-03 Markov E=    -394.9821103     t=   325691.1
Qu      82510 E=     -385.0581918769 steps=  829 RMS= 0.90857E-03 Markov E=    -394.3747485     t=   325694.4
Qu      82511 E=     -390.7576187820 steps=  591 RMS= 0.96591E-03 Markov E=    -394.3747485     t=   325696.6
Qu      82512 E=     -391.0217133748 steps=  513 RMS= 0.96292E-03 Markov E=    -394.3747485     t=   325698.3
Qu      82513 E=     -384.9521912124 steps=  882 RMS= 0.84199E-03 Markov E=    -394.3747485     t=   325702.0
Qu      82514 E=     -394.3965049664 steps=  516 RMS= 0.84536E-03 Markov E=    -394.3747485     t=   325703.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82515  did not converge
Qu      82515 E=   610158.1328249825 steps= 5758 RMS= 0.13148E-01 Markov E=    -394.3965050     t=   325735.0
Qu      82516 E=     -375.2183309472 steps=  740 RMS= 0.70347E-03 Markov E=    -394.3965050     t=   325737.9
Qu      82517 E=     -393.4160169689 steps=  668 RMS= 0.82861E-03 Markov E=    -394.3965050     t=   325740.4
Qu      82518 E=     -373.4235633976 steps=  699 RMS= 0.64616E-03 Markov E=    -393.4160170     t=   325743.1
Qu      82519 E=     -394.3936137698 steps=  756 RMS= 0.73245E-03 Markov E=    -393.4160170     t=   325746.1
Qu      82520 E=     -394.3744640404 steps=  485 RMS= 0.90670E-03 Markov E=    -394.3936138     t=   325747.7
Qu      82521 E=     -375.1107537915 steps= 1066 RMS= 0.78941E-03 Markov E=    -394.3744640     t=   325752.3
Qu      82522 E=     -393.0003825819 steps=  631 RMS= 0.94489E-03 Markov E=    -394.3744640     t=   325754.7
Qu      82523 E=     -394.3744395829 steps=  506 RMS= 0.89074E-03 Markov E=    -394.3744640     t=   325756.4
Qu      82524 E=     -394.3996416697 steps=  738 RMS= 0.68590E-03 Markov E=    -394.3744396     t=   325759.3
Qu      82525 E=     -394.3744200084 steps=  451 RMS= 0.77059E-03 Markov E=    -394.3996417     t=   325760.8
Qu      82526 E=     3274.0311399595 steps=  498 RMS= 0.86701E-03 Markov E=    -394.3744200     t=   325762.5
Qu      82527 E=     -394.3964434413 steps=  503 RMS= 0.98856E-03 Markov E=    -394.3744200     t=   325764.2
Qu      82528 E=   147260.7132044922 steps= 6243 RMS= 0.98618E-03 Markov E=    -394.3964434     t=   325797.2
Qu      82529 E=   148624.4010557043 steps= 4709 RMS= 0.61850E-03 Markov E=    -394.3964434     t=   325822.4
Qu      82530 E=     -394.3965166555 steps=  392 RMS= 0.68818E-03 Markov E=    -394.3964434     t=   325823.5
Qu      82531 E=     -392.0021343136 steps=  845 RMS= 0.79970E-03 Markov E=    -394.3965167     t=   325827.0
Qu      82532 E=     -380.4285034466 steps=  736 RMS= 0.91676E-03 Markov E=    -394.3965167     t=   325829.9
Qu      82533 E=     -374.4041010643 steps=  858 RMS= 0.84440E-03 Markov E=    -394.3965167     t=   325833.3
Qu      82534 E=     -394.4235890368 steps=  681 RMS= 0.80498E-03 Markov E=    -394.3965167     t=   325835.8
Qu      82535 E=     -394.3964964423 steps=  423 RMS= 0.92755E-03 Markov E=    -394.4235890     t=   325837.1
Qu      82536 E=     -394.4861376377 steps=  579 RMS= 0.94843E-03 Markov E=    -394.3964964     t=   325839.2
Qu      82537 E=     -379.8098966385 steps=  813 RMS= 0.84050E-03 Markov E=    -394.4861376     t=   325842.4
Qu      82538 E=     -394.4602749108 steps=  811 RMS= 0.87979E-03 Markov E=    -394.4861376     t=   325845.7
Qu      82539 E=     -385.5073978285 steps=  664 RMS= 0.61971E-03 Markov E=    -394.4861376     t=   325848.3
Qu      82540 E=     -394.4861463863 steps=  464 RMS= 0.93003E-03 Markov E=    -394.4861376     t=   325849.8
Qu      82541 E=     -377.6759625119 steps=  847 RMS= 0.70500E-03 Markov E=    -394.4861464     t=   325853.3
Qu      82542 E=     -394.4599174607 steps=  457 RMS= 0.98413E-03 Markov E=    -394.4861464     t=   325854.7
Qu      82543 E=     -388.7763584619 steps=  558 RMS= 0.50895E-03 Markov E=    -394.4599175     t=   325856.7
Qu      82544 E=     -387.0166127142 steps= 2169 RMS= 0.96234E-03 Markov E=    -394.4599175     t=   325867.5
Qu      82545 E=     -394.5010828024 steps=  417 RMS= 0.99906E-03 Markov E=    -394.4599175     t=   325868.7
Qu      82546 E=     -394.4863201634 steps=  579 RMS= 0.91059E-03 Markov E=    -394.5010828     t=   325870.8
Qu      82547 E=     -394.4599468620 steps=  451 RMS= 0.97961E-03 Markov E=    -394.4863202     t=   325872.2
Qu      82548 E=     -379.8173887524 steps=  764 RMS= 0.90454E-03 Markov E=    -394.4863202     t=   325875.2
Qu      82549 E=     -394.4599578207 steps=  665 RMS= 0.83134E-03 Markov E=    -394.4863202     t=   325877.8
Qu      82550 E=     -394.4861375416 steps=  387 RMS= 0.88878E-03 Markov E=    -394.4599578     t=   325878.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      82551 E=     -394.4599182428 steps=  689 RMS= 0.99067E-03 Markov E=    -394.4861375     t=   325881.6
Qu      82552 E=     2094.7380493613 steps=  528 RMS= 0.82540E-03 Markov E=    -394.4599182     t=   325883.5
Qu      82553 E=     -384.3863796196 steps=  772 RMS= 0.83380E-03 Markov E=    -394.4599182     t=   325886.6
Qu      82554 E=     -394.4968231703 steps=  773 RMS= 0.62073E-03 Markov E=    -394.4599182     t=   325889.7
Qu      82555 E=     -387.4204410894 steps=  640 RMS= 0.82167E-03 Markov E=    -394.4968232     t=   325892.0
Qu      82556 E=     -394.4861630712 steps=  479 RMS= 0.77253E-03 Markov E=    -394.4968232     t=   325893.6
Qu      82557 E=     -369.3897877829 steps=  844 RMS= 0.97298E-03 Markov E=    -394.4861631     t=   325897.1
Qu      82558 E=     -394.4599256824 steps=  657 RMS= 0.84148E-03 Markov E=    -394.4861631     t=   325899.5
Qu      82559 E=     -390.1427932636 steps=  770 RMS= 0.97751E-03 Markov E=    -394.4599257     t=   325902.5
Qu      82560 E=     -394.4598920950 steps=  524 RMS= 0.94713E-03 Markov E=    -394.4599257     t=   325904.3
Qu      82561 E=     -394.4599360095 steps=  358 RMS= 0.91464E-03 Markov E=    -394.4598921     t=   325905.3
Qu      82562 E=     -387.0686186072 steps=  942 RMS= 0.96591E-03 Markov E=    -394.4599360     t=   325909.2
Qu      82563 E=     -387.0658553779 steps=  878 RMS= 0.87025E-03 Markov E=    -394.4599360     t=   325912.9
Qu      82564 E=     -377.0367040813 steps=  817 RMS= 0.74361E-03 Markov E=    -394.4599360     t=   325916.1
Qu      82565 E=     -380.6278168051 steps=  876 RMS= 0.85711E-03 Markov E=    -394.4599360     t=   325919.7
Qu      82566 E=     -395.0309096371 steps=  736 RMS= 0.69548E-03 Markov E=    -394.4599360     t=   325922.6
Qu      82567 E=     -384.9238056584 steps= 1061 RMS= 0.95760E-03 Markov E=    -395.0309096     t=   325927.3
Qu      82568 E=     -388.2895696655 steps=  716 RMS= 0.84503E-03 Markov E=    -395.0309096     t=   325930.2
Qu      82569 E=     -374.9320766801 steps=  770 RMS= 0.96883E-03 Markov E=    -388.2895697     t=   325933.2
Qu      82570 E=     -382.7277096098 steps=  694 RMS= 0.92693E-03 Markov E=    -388.2895697     t=   325935.9
Qu      82571 E=     -377.2401071042 steps=  788 RMS= 0.98981E-03 Markov E=    -388.2895697     t=   325939.1
Qu      82572 E=     -391.2022422709 steps=  720 RMS= 0.76285E-03 Markov E=    -388.2895697     t=   325941.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82573  did not converge
Qu      82573 E=   419394.6002420820 steps= 6835 RMS= 0.31077E-02 Markov E=    -391.2022423     t=   325978.5
Qu      82574 E=     -391.2022015734 steps=  814 RMS= 0.86709E-03 Markov E=    -391.2022423     t=   325981.8
Qu      82575 E=     -391.2022198992 steps=  491 RMS= 0.64979E-03 Markov E=    -391.2022016     t=   325983.4
Qu      82576 E=     -374.5507026210 steps=  826 RMS= 0.99473E-03 Markov E=    -391.2022199     t=   325986.5
Qu      82577 E=     -383.6970483383 steps=  920 RMS= 0.77501E-03 Markov E=    -391.2022199     t=   325990.3
Qu      82578 E=     -391.2022231660 steps=  433 RMS= 0.56618E-03 Markov E=    -391.2022199     t=   325991.6
Qu      82579 E=     -391.2022079362 steps=  510 RMS= 0.98498E-03 Markov E=    -391.2022232     t=   325993.3
Qu      82580 E=     -387.4068135690 steps=  751 RMS= 0.74728E-03 Markov E=    -391.2022079     t=   325996.4
Qu      82581 E=     2936.5485177953 steps=  832 RMS= 0.77310E-03 Markov E=    -391.2022079     t=   325999.8
Qu      82582 E=     -391.2020643874 steps=  420 RMS= 0.80230E-03 Markov E=    -391.2022079     t=   326001.1
Qu      82583 E=     -370.7037180292 steps=  696 RMS= 0.86726E-03 Markov E=    -391.2020644     t=   326003.7
Qu      82584 E=     -384.8282797358 steps=  766 RMS= 0.89105E-03 Markov E=    -391.2020644     t=   326006.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82585  did not converge
Qu      82585 E=     2969.9394953023 steps=  986 RMS= 0.30163     Markov E=    -391.2020644     t=   326011.2
Qu      82586 E=     -385.3175029100 steps=  719 RMS= 0.89131E-03 Markov E=    -391.2020644     t=   326013.9
Qu      82587 E=     -391.2022103128 steps=  534 RMS= 0.95117E-03 Markov E=    -391.2020644     t=   326015.7
Qu      82588 E=     -386.1622957363 steps=  649 RMS= 0.99533E-03 Markov E=    -391.2022103     t=   326018.2
Qu      82589 E=     -387.8778491688 steps=  716 RMS= 0.83110E-03 Markov E=    -391.2022103     t=   326021.0
Qu      82590 E=     -377.4034390373 steps=  812 RMS= 0.78584E-03 Markov E=    -391.2022103     t=   326024.4
Qu      82591 E=     -384.6808496663 steps= 1036 RMS= 0.82079E-03 Markov E=    -391.2022103     t=   326029.0
Qu      82592 E=     -392.0190524735 steps=  727 RMS= 0.96768E-03 Markov E=    -391.2022103     t=   326031.9
Qu      82593 E=     -375.0872172257 steps=  761 RMS= 0.91338E-03 Markov E=    -392.0190525     t=   326034.9
Qu      82594 E=     -386.9177457383 steps=  541 RMS= 0.90472E-03 Markov E=    -392.0190525     t=   326036.9
Qu      82595 E=     -393.0293408277 steps=  767 RMS= 0.33305E-03 Markov E=    -392.0190525     t=   326039.9
Qu      82596 E=     -387.8355945274 steps=  736 RMS= 0.92536E-03 Markov E=    -393.0293408     t=   326042.8
Qu      82597 E=     -384.3106117931 steps=  820 RMS= 0.90530E-03 Markov E=    -393.0293408     t=   326046.0
Qu      82598 E=     -393.3098862997 steps=  462 RMS= 0.99864E-03 Markov E=    -393.0293408     t=   326047.4
Qu      82599 E=     -400.4886355789 steps=  581 RMS= 0.90212E-03 Markov E=    -393.3098863     t=   326049.6
Qu      82600 E=     -396.0644169006 steps=  456 RMS= 0.81258E-03 Markov E=    -400.4886356     t=   326051.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      82601 E=     -394.4175101635 steps=  518 RMS= 0.92652E-03 Markov E=    -400.4886356     t=   326052.7
Qu      82602 E=     2979.1704953285 steps=  801 RMS= 0.78723E-03 Markov E=    -400.4886356     t=   326056.0
Qu      82603 E=     -394.8771584329 steps=  862 RMS= 0.87225E-03 Markov E=    -400.4886356     t=   326059.5
Qu      82604 E=     -391.0045757552 steps=  717 RMS= 0.85948E-03 Markov E=    -400.4886356     t=   326062.3
Qu      82605 E=     -395.5795779666 steps=  539 RMS= 0.99735E-03 Markov E=    -400.4886356     t=   326064.1
Qu      82606 E=     -387.4685189594 steps=  571 RMS= 0.98035E-03 Markov E=    -400.4886356     t=   326066.1
Qu      82607 E=     -392.0804543933 steps=  511 RMS= 0.99000E-03 Markov E=    -400.4886356     t=   326067.8
Qu      82608 E=     -400.4307240445 steps=  631 RMS= 0.85454E-03 Markov E=    -400.4886356     t=   326070.1
Qu      82609 E=     -379.2647233914 steps=  830 RMS= 0.83256E-03 Markov E=    -400.4307240     t=   326073.3
Qu      82610 E=     -337.4736516997 steps=  951 RMS= 0.84537E-03 Markov E=    -400.4307240     t=   326077.2
Qu      82611 E=     -400.4885952478 steps=  403 RMS= 0.98179E-03 Markov E=    -400.4307240     t=   326078.3
Qu      82612 E=     -392.7615038458 steps=  698 RMS= 0.89532E-03 Markov E=    -400.4885952     t=   326081.0
Qu      82613 E=     -394.8770484086 steps=  816 RMS= 0.85541E-03 Markov E=    -400.4885952     t=   326084.2
Qu      82614 E=     -387.2681484230 steps=  543 RMS= 0.95009E-03 Markov E=    -400.4885952     t=   326086.1
Qu      82615 E=     -383.5073042910 steps=  780 RMS= 0.94694E-03 Markov E=    -400.4885952     t=   326089.3
Qu      82616 E=     -387.5596099815 steps=  713 RMS= 0.97638E-03 Markov E=    -400.4885952     t=   326092.0
Qu      82617 E=     -392.6854685068 steps=  793 RMS= 0.82124E-03 Markov E=    -400.4885952     t=   326095.2
Qu      82618 E=     -388.5813077803 steps=  631 RMS= 0.95981E-03 Markov E=    -400.4885952     t=   326097.6
Qu      82619 E=     -397.4848700864 steps=  582 RMS= 0.79492E-03 Markov E=    -400.4885952     t=   326099.7
Qu      82620 E=     -391.6350274440 steps=  476 RMS= 0.79875E-03 Markov E=    -400.4885952     t=   326101.2
Qu      82621 E=     -392.9124759225 steps=  542 RMS= 0.92169E-03 Markov E=    -400.4885952     t=   326103.1
Qu      82622 E=     -373.3661893464 steps=  553 RMS= 0.99872E-03 Markov E=    -400.4885952     t=   326105.1
Qu      82623 E=     -399.3807355774 steps=  473 RMS= 0.92576E-03 Markov E=    -400.4885952     t=   326106.5
Qu      82624 E=     -389.2503214949 steps=  629 RMS= 0.96999E-03 Markov E=    -400.4885952     t=   326108.9
Qu      82625 E=     -376.1373831712 steps=  938 RMS= 0.89460E-03 Markov E=    -400.4885952     t=   326112.9
Qu      82626 E=     -385.7980132807 steps= 1077 RMS= 0.82404E-03 Markov E=    -400.4885952     t=   326117.4
Qu      82627 E=     -385.4414473932 steps= 1030 RMS= 0.99563E-03 Markov E=    -400.4885952     t=   326121.7
Qu      82628 E=     -392.1513897575 steps=  763 RMS= 0.83364E-03 Markov E=    -400.4885952     t=   326124.8
Qu      82629 E=     -391.7575870005 steps=  629 RMS= 0.69072E-03 Markov E=    -400.4885952     t=   326127.1
Qu      82630 E=     -382.0023808306 steps=  880 RMS= 0.89237E-03 Markov E=    -400.4885952     t=   326130.7
Qu      82631 E=     -400.4886617029 steps=  437 RMS= 0.60348E-03 Markov E=    -400.4885952     t=   326132.1
Qu      82632 E=     -372.8013598352 steps= 1180 RMS= 0.72734E-03 Markov E=    -400.4886617     t=   326137.3
Qu      82633 E=     -397.9276567420 steps=  643 RMS= 0.68683E-03 Markov E=    -400.4886617     t=   326139.6
Qu      82634 E=     -375.0446827808 steps=  696 RMS= 0.81288E-03 Markov E=    -400.4886617     t=   326142.2
WARNING - Quench   82635  did not converge
Qu      82635 E=   402784.7289178480 steps=10000 RMS= 0.13676     Markov E=    -400.4886617     t=   326197.0
Qu      82636 E=     -393.3933257273 steps=  479 RMS= 0.94367E-03 Markov E=    -400.4886617     t=   326198.5
Qu      82637 E=     -389.0118243802 steps=  775 RMS= 0.83210E-03 Markov E=    -400.4886617     t=   326201.6
Qu      82638 E=     -391.6146506346 steps=  645 RMS= 0.78291E-03 Markov E=    -400.4886617     t=   326204.0
Qu      82639 E=     -400.4886604421 steps=  812 RMS= 0.96787E-03 Markov E=    -400.4886617     t=   326207.3
Qu      82640 E=     -386.8704064497 steps=  823 RMS= 0.76190E-03 Markov E=    -400.4886604     t=   326210.6
Qu      82641 E=     -400.4886172453 steps=  405 RMS= 0.91393E-03 Markov E=    -400.4886604     t=   326211.7
Qu      82642 E=     -387.4102589720 steps= 1170 RMS= 0.93756E-03 Markov E=    -400.4886172     t=   326217.0
Qu      82643 E=     -394.0624012369 steps=  956 RMS= 0.87244E-03 Markov E=    -400.4886172     t=   326221.0
Qu      82644 E=     -370.2786048594 steps=  729 RMS= 0.72208E-03 Markov E=    -400.4886172     t=   326223.9
Qu      82645 E=     -375.6526921590 steps=  729 RMS= 0.89334E-03 Markov E=    -400.4886172     t=   326226.7
Qu      82646 E=     -400.4886433566 steps=  367 RMS= 0.77357E-03 Markov E=    -400.4886172     t=   326227.7
Qu      82647 E=     -391.3262913350 steps=  672 RMS= 0.97745E-03 Markov E=    -400.4886434     t=   326230.3
Qu      82648 E=     -388.7647296350 steps=  757 RMS= 0.82122E-03 Markov E=    -400.4886434     t=   326233.3
Qu      82649 E=     -385.1406776369 steps=  684 RMS= 0.98891E-03 Markov E=    -400.4886434     t=   326235.8
Qu      82650 E=     -391.6349454970 steps=  568 RMS= 0.91620E-03 Markov E=    -400.4886434     t=   326237.6
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      82651 E=     -394.4174658660 steps=  504 RMS= 0.86242E-03 Markov E=    -400.4886434     t=   326239.0
Qu      82652 E=     -391.8375545399 steps=  600 RMS= 0.87511E-03 Markov E=    -400.4886434     t=   326240.9
Qu      82653 E=     -393.3098692156 steps=  523 RMS= 0.96239E-03 Markov E=    -400.4886434     t=   326242.5
Qu      82654 E=     -397.9351704061 steps=  477 RMS= 0.92361E-03 Markov E=    -400.4886434     t=   326243.8
Qu      82655 E=     -400.4885684004 steps=  430 RMS= 0.95040E-03 Markov E=    -397.9351704     t=   326245.0
Qu      82656 E=     -397.6793290668 steps=  827 RMS= 0.90023E-03 Markov E=    -400.4885684     t=   326247.9
Qu      82657 E=     -391.6350062342 steps=  734 RMS= 0.90840E-03 Markov E=    -400.4885684     t=   326250.3
Qu      82658 E=     -400.4886179926 steps=  368 RMS= 0.76330E-03 Markov E=    -400.4885684     t=   326251.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82659  did not converge
Qu      82659 E=  1011373.6641759990 steps= 7871 RMS= 0.27274E-01 Markov E=    -400.4886180     t=   326286.1
Qu      82660 E=     -400.4886368270 steps=  436 RMS= 0.98705E-03 Markov E=    -400.4886180     t=   326287.3
Qu      82661 E=     -380.8435053897 steps=  562 RMS= 0.99973E-03 Markov E=    -400.4886368     t=   326289.0
Qu      82662 E=     -388.6786240811 steps=  638 RMS= 0.75334E-03 Markov E=    -400.4886368     t=   326291.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82663  did not converge
Qu      82663 E=     -396.9108259397 steps=  993 RMS=  17.198     Markov E=    -400.4886368     t=   326294.7
Qu      82664 E=     -393.4250224356 steps=  730 RMS= 0.80503E-03 Markov E=    -400.4886368     t=   326297.1
Qu      82665 E=     -400.4886564628 steps=  710 RMS= 0.94999E-03 Markov E=    -400.4886368     t=   326299.5
Qu      82666 E=     -382.3465029160 steps=  679 RMS= 0.95498E-03 Markov E=    -400.4886565     t=   326301.7
Qu      82667 E=     -390.7643989643 steps=  699 RMS= 0.84487E-03 Markov E=    -400.4886565     t=   326304.0
Qu      82668 E=     -397.4848717498 steps=  645 RMS= 0.92451E-03 Markov E=    -400.4886565     t=   326306.1
Qu      82669 E=     -400.4886332348 steps=  392 RMS= 0.92918E-03 Markov E=    -400.4886565     t=   326307.1
Qu      82670 E=     -400.4886433007 steps=  436 RMS= 0.92742E-03 Markov E=    -400.4886332     t=   326308.3
Qu      82671 E=     -390.7588827497 steps=  677 RMS= 0.88299E-03 Markov E=    -400.4886433     t=   326310.5
Qu      82672 E=     -391.4779839309 steps=  628 RMS= 0.90268E-03 Markov E=    -400.4886433     t=   326312.5
Qu      82673 E=     2981.5868255083 steps=  908 RMS= 0.80100E-03 Markov E=    -400.4886433     t=   326315.7
Qu      82674 E=     -397.4848717967 steps=  716 RMS= 0.96086E-03 Markov E=    -400.4886433     t=   326318.1
Qu      82675 E=     -397.4848731237 steps=  699 RMS= 0.81997E-03 Markov E=    -400.4886433     t=   326320.5
Qu      82676 E=     -397.4848726296 steps=  693 RMS= 0.81270E-03 Markov E=    -397.4848731     t=   326322.8
Qu      82677 E=     -391.0532598250 steps=  640 RMS= 0.90485E-03 Markov E=    -397.4848726     t=   326324.8
Qu      82678 E=     -397.4848551587 steps=  475 RMS= 0.95673E-03 Markov E=    -397.4848726     t=   326326.2
Qu      82679 E=     -388.1801564490 steps=  676 RMS= 0.69347E-03 Markov E=    -397.4848552     t=   326328.3
Qu      82680 E=     -397.4848605072 steps=  371 RMS= 0.65370E-03 Markov E=    -397.4848552     t=   326329.3
Qu      82681 E=     -384.7875376599 steps=  596 RMS= 0.97180E-03 Markov E=    -397.4848605     t=   326331.2
Qu      82682 E=     -391.4628463314 steps=  768 RMS= 0.94922E-03 Markov E=    -397.4848605     t=   326333.7
Qu      82683 E=     -386.7196218290 steps=  981 RMS= 0.87424E-03 Markov E=    -397.4848605     t=   326337.3
Qu      82684 E=     -383.5723383291 steps=  885 RMS= 0.81745E-03 Markov E=    -397.4848605     t=   326340.3
Qu      82685 E=     -389.1658845688 steps=  490 RMS= 0.94086E-03 Markov E=    -397.4848605     t=   326341.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82686  did not converge
Qu      82686 E=   606903.0559517443 steps= 7647 RMS= 0.24783E-01 Markov E=    -397.4848605     t=   326375.8
Qu      82687 E=     -390.1289180208 steps=  636 RMS= 0.99732E-03 Markov E=    -397.4848605     t=   326377.8
Qu      82688 E=     -383.4990399261 steps=  684 RMS= 0.92954E-03 Markov E=    -397.4848605     t=   326380.0
Qu      82689 E=     -391.8478026217 steps=  757 RMS= 0.89301E-03 Markov E=    -397.4848605     t=   326382.5
Qu      82690 E=     -390.2229996441 steps=  774 RMS= 0.84642E-03 Markov E=    -397.4848605     t=   326385.1
Qu      82691 E=     -390.1868969828 steps=  496 RMS= 0.94276E-03 Markov E=    -397.4848605     t=   326386.5
Qu      82692 E=     -383.9274157822 steps=  572 RMS= 0.73935E-03 Markov E=    -397.4848605     t=   326388.3
Qu      82693 E=     -385.2740513973 steps=  739 RMS= 0.94835E-03 Markov E=    -397.4848605     t=   326390.7
Qu      82694 E=     -385.5749443668 steps=  581 RMS= 0.66987E-03 Markov E=    -397.4848605     t=   326392.5
Qu      82695 E=     -390.1869667312 steps=  579 RMS= 0.98117E-03 Markov E=    -397.4848605     t=   326394.2
Qu      82696 E=     -386.9941384731 steps=  704 RMS= 0.65645E-03 Markov E=    -397.4848605     t=   326396.5
Qu      82697 E=     -398.1786948463 steps=  558 RMS= 0.88225E-03 Markov E=    -397.4848605     t=   326398.2
WARNING - Quench   82698  did not converge
Qu      82698 E=  1012232.0615398470 steps=10000 RMS= 0.35892     Markov E=    -398.1786948     t=   326442.1
Qu      82699 E=     -396.5337384363 steps=  822 RMS= 0.64978E-03 Markov E=    -398.1786948     t=   326444.9
Qu      82700 E=     -388.7143162893 steps=  859 RMS= 0.84569E-03 Markov E=    -396.5337384     t=   326447.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      82701 E=     -394.3703957723 steps=  466 RMS= 0.94401E-03 Markov E=    -396.5337384     t=   326449.0
Qu      82702 E=     -396.5464216520 steps=  555 RMS= 0.60247E-03 Markov E=    -396.5337384     t=   326450.6
Qu      82703 E=     -394.5254100424 steps=  813 RMS= 0.94267E-03 Markov E=    -396.5464217     t=   326453.4
Qu      82704 E=     -396.5463560113 steps=  979 RMS= 0.95548E-03 Markov E=    -396.5464217     t=   326456.8
Qu      82705 E=     -388.0528306199 steps=  582 RMS= 0.92593E-03 Markov E=    -396.5463560     t=   326458.5
Qu      82706 E=     -396.5463967684 steps=  556 RMS= 0.97739E-03 Markov E=    -396.5463560     t=   326460.2
Qu      82707 E=     -383.5729157801 steps=  844 RMS= 0.91640E-03 Markov E=    -396.5463968     t=   326463.2
Qu      82708 E=     -396.5463839133 steps=  608 RMS= 0.78813E-03 Markov E=    -396.5463968     t=   326465.1
Qu      82709 E=     -394.4079884103 steps=  964 RMS= 0.64885E-03 Markov E=    -396.5463839     t=   326468.6
Qu      82710 E=     -396.5463731083 steps=  462 RMS= 0.87861E-03 Markov E=    -396.5463839     t=   326469.9
Qu      82711 E=     -401.1810027280 steps=  691 RMS= 0.86366E-03 Markov E=    -396.5463731     t=   326472.1
Qu      82712 E=     -398.1787100856 steps=  765 RMS= 0.57033E-03 Markov E=    -401.1810027     t=   326474.8
Qu      82713 E=     -387.2875637049 steps=  695 RMS= 0.83994E-03 Markov E=    -401.1810027     t=   326477.0
Qu      82714 E=     -391.7551236377 steps=  490 RMS= 0.91266E-03 Markov E=    -401.1810027     t=   326478.4
Qu      82715 E=     -384.1741590484 steps=  903 RMS= 0.96783E-03 Markov E=    -401.1810027     t=   326481.6
Qu      82716 E=     -394.5636416742 steps=  449 RMS= 0.89487E-03 Markov E=    -401.1810027     t=   326482.9
Qu      82717 E=   416880.8537362155 steps= 8978 RMS= 0.71033E-03 Markov E=    -401.1810027     t=   326521.8
Qu      82718 E=     -386.7257155943 steps=  807 RMS= 0.72802E-03 Markov E=    -401.1810027     t=   326524.5
Qu      82719 E=     -399.3296253331 steps=  910 RMS= 0.56447E-03 Markov E=    -401.1810027     t=   326527.8
Qu      82720 E=     -392.4993729348 steps=  776 RMS= 0.83729E-03 Markov E=    -399.3296253     t=   326530.4
Qu      82721 E=     3274.8134063407 steps=  928 RMS= 0.86928E-03 Markov E=    -399.3296253     t=   326533.8
Qu      82722 E=     -379.7624476518 steps=  908 RMS= 0.87462E-03 Markov E=    -399.3296253     t=   326536.9
Qu      82723 E=     -399.3289252993 steps=  444 RMS= 0.91901E-03 Markov E=    -399.3296253     t=   326538.1
Qu      82724 E=     -399.3288771687 steps=  505 RMS= 0.93292E-03 Markov E=    -399.3289253     t=   326539.6
Qu      82725 E=     -395.1705175309 steps=  751 RMS= 0.74136E-03 Markov E=    -399.3288772     t=   326542.2
Qu      82726 E=     3275.4872305679 steps=  817 RMS= 0.65292E-03 Markov E=    -399.3288772     t=   326545.1
Qu      82727 E=     3271.3135823552 steps=  564 RMS= 0.87984E-03 Markov E=    -399.3288772     t=   326546.9
Qu      82728 E=     -399.3300837666 steps=  617 RMS= 0.99206E-03 Markov E=    -399.3288772     t=   326548.9
Qu      82729 E=     -378.4593644435 steps=  535 RMS= 0.88474E-03 Markov E=    -399.3300838     t=   326550.5
Qu      82730 E=     3276.2582098168 steps=  595 RMS= 0.95472E-03 Markov E=    -399.3300838     t=   326552.4
Qu      82731 E=     -383.5682435404 steps=  692 RMS= 0.99296E-03 Markov E=    -399.3300838     t=   326554.6
Qu      82732 E=     -397.7268410564 steps=  809 RMS= 0.59466E-03 Markov E=    -399.3300838     t=   326557.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82733  did not converge
Qu      82733 E=   419503.2663746474 steps= 7971 RMS= 0.39618E-02 Markov E=    -399.3300838     t=   326592.2
Qu      82734 E=     -399.3295706680 steps=  582 RMS= 0.74792E-03 Markov E=    -399.3300838     t=   326594.0
Qu      82735 E=     -399.3289060356 steps=  445 RMS= 0.72020E-03 Markov E=    -399.3295707     t=   326595.3
Qu      82736 E=     -398.6583275852 steps=  528 RMS= 0.99237E-03 Markov E=    -399.3289060     t=   326596.9
Qu      82737 E=     -398.6583396718 steps=  878 RMS= 0.99270E-03 Markov E=    -398.6583276     t=   326600.0
Qu      82738 E=     -395.3087202965 steps=  815 RMS= 0.87348E-03 Markov E=    -398.6583397     t=   326602.8
Qu      82739 E=     -398.6697723598 steps=  763 RMS= 0.93969E-03 Markov E=    -398.6583397     t=   326605.4
Qu      82740 E=     -398.6581939425 steps=  650 RMS= 0.98803E-03 Markov E=    -398.6697724     t=   326607.6
Qu      82741 E=     -398.6582723075 steps=  367 RMS= 0.89967E-03 Markov E=    -398.6581939     t=   326608.6
Qu      82742 E=     -387.9243946923 steps=  686 RMS= 0.81794E-03 Markov E=    -398.6582723     t=   326610.9
Qu      82743 E=   147537.8934264856 steps= 4377 RMS= 0.90277E-03 Markov E=    -398.6582723     t=   326630.2
Qu      82744 E=     -394.9532812666 steps= 1032 RMS= 0.93989E-03 Markov E=    -398.6582723     t=   326634.0
Qu      82745 E=     -398.6582390648 steps=  718 RMS= 0.67968E-03 Markov E=    -398.6582723     t=   326636.4
WARNING - Quench   82746  did not converge
Qu      82746 E=   943537.6333263583 steps=10000 RMS= 0.69775     Markov E=    -398.6582391     t=   326680.9
Qu      82747 E=     -395.1697940808 steps=  555 RMS= 0.76521E-03 Markov E=    -398.6582391     t=   326682.7
Qu      82748 E=     -401.4450874272 steps=  503 RMS= 0.99717E-03 Markov E=    -398.6582391     t=   326684.2
Qu      82749 E=     -401.4438319717 steps=  450 RMS= 0.78418E-03 Markov E=    -401.4450874     t=   326685.4
Qu      82750 E=     -401.4438110180 steps=  434 RMS= 0.91005E-03 Markov E=    -401.4438320     t=   326686.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      82751 E=     -392.4462577944 steps=  676 RMS= 0.96184E-03 Markov E=    -401.4438110     t=   326688.9
Qu      82752 E=     -390.2916643206 steps=  832 RMS= 0.99045E-03 Markov E=    -401.4438110     t=   326691.8
Qu      82753 E=     -393.6930768669 steps=  732 RMS= 0.79665E-03 Markov E=    -401.4438110     t=   326694.3
Qu      82754 E=     -400.0592961405 steps=  513 RMS= 0.87082E-03 Markov E=    -401.4438110     t=   326695.8
Qu      82755 E=     -396.2420120326 steps= 1299 RMS= 0.86600E-03 Markov E=    -401.4438110     t=   326700.7
Qu      82756 E=     -398.6587026391 steps=  658 RMS= 0.89840E-03 Markov E=    -401.4438110     t=   326702.9
Qu      82757 E=     -389.4938655095 steps= 1074 RMS= 0.84691E-03 Markov E=    -401.4438110     t=   326706.9
Qu      82758 E=     -391.8997246981 steps=  641 RMS= 0.97105E-03 Markov E=    -401.4438110     t=   326709.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82759  did not converge
Qu      82759 E=     -400.0080608651 steps=  992 RMS=  6.8966     Markov E=    -401.4438110     t=   326712.6
Qu      82760 E=     -380.2904117757 steps= 1435 RMS= 0.85446E-03 Markov E=    -401.4438110     t=   326717.7
Qu      82761 E=     3316.3226696792 steps=  602 RMS= 0.55949E-03 Markov E=    -401.4438110     t=   326719.6
Qu      82762 E=     -391.7349046160 steps=  861 RMS= 0.91956E-03 Markov E=    -401.4438110     t=   326722.6
WARNING - Quench   82763  did not converge
Qu      82763 E=  1791726.2271382460 steps=10000 RMS=  3.7633     Markov E=    -401.4438110     t=   326767.5
Qu      82764 E=     -391.5817788522 steps=  817 RMS= 0.91395E-03 Markov E=    -401.4438110     t=   326770.3
Qu      82765 E=     -391.0301184956 steps=  822 RMS= 0.73951E-03 Markov E=    -401.4438110     t=   326772.9
Qu      82766 E=     -391.0694348240 steps= 1358 RMS= 0.96134E-03 Markov E=    -401.4438110     t=   326777.9
Qu      82767 E=     -388.6827770832 steps=  503 RMS= 0.98450E-03 Markov E=    -401.4438110     t=   326779.4
Qu      82768 E=     -400.5555094093 steps=  617 RMS= 0.97456E-03 Markov E=    -401.4438110     t=   326781.3
Qu      82769 E=     -384.6762471316 steps=  598 RMS= 0.86344E-03 Markov E=    -400.5555094     t=   326783.2
Qu      82770 E=     -380.7030596317 steps=  746 RMS= 0.85600E-03 Markov E=    -400.5555094     t=   326785.5
Qu      82771 E=     -400.5581406329 steps=  538 RMS= 0.91817E-03 Markov E=    -400.5555094     t=   326787.1
Qu      82772 E=     -378.1723079861 steps= 1193 RMS= 0.92183E-03 Markov E=    -400.5581406     t=   326791.2
Qu      82773 E=     -391.7946314826 steps=  648 RMS= 0.65377E-03 Markov E=    -400.5581406     t=   326793.2
Qu      82774 E=     -384.5469235019 steps=  928 RMS= 0.97459E-03 Markov E=    -400.5581406     t=   326796.4
Qu      82775 E=     -396.4361024997 steps=  757 RMS= 0.79825E-03 Markov E=    -400.5581406     t=   326799.0
Qu      82776 E=     -400.5555629281 steps=  607 RMS= 0.65711E-03 Markov E=    -400.5581406     t=   326800.9
Qu      82777 E=     -371.1698195213 steps=  862 RMS= 0.95780E-03 Markov E=    -400.5555629     t=   326803.9
Qu      82778 E=     -394.7225754380 steps=  824 RMS= 0.63041E-03 Markov E=    -400.5555629     t=   326806.8
Qu      82779 E=     -400.5555575863 steps=  644 RMS= 0.83244E-03 Markov E=    -400.5555629     t=   326808.8
Qu      82780 E=     -394.6856296492 steps=  650 RMS= 0.87076E-03 Markov E=    -400.5555576     t=   326811.0
Qu      82781 E=     -398.2485162346 steps=  724 RMS= 0.69479E-03 Markov E=    -400.5555576     t=   326813.4
Qu      82782 E=     -395.1998467710 steps=  634 RMS= 0.99741E-03 Markov E=    -398.2485162     t=   326815.5
Qu      82783 E=     -398.3072110566 steps=  637 RMS= 0.94042E-03 Markov E=    -398.2485162     t=   326817.5
Qu      82784 E=     -390.8406361126 steps= 1262 RMS= 0.94456E-03 Markov E=    -398.3072111     t=   326822.1
Qu      82785 E=     -396.9055804674 steps=  517 RMS= 0.98663E-03 Markov E=    -398.3072111     t=   326823.7
Qu      82786 E=     -386.4608930576 steps=  843 RMS= 0.80418E-03 Markov E=    -398.3072111     t=   326826.5
Qu      82787 E=     -398.3071476866 steps=  506 RMS= 0.95627E-03 Markov E=    -398.3072111     t=   326828.0
Qu      82788 E=     -390.4596454689 steps=  481 RMS= 0.89722E-03 Markov E=    -398.3071477     t=   326829.4
Qu      82789 E=     2099.1905114086 steps=  896 RMS= 0.92592E-03 Markov E=    -398.3071477     t=   326832.5
Qu      82790 E=     -372.4793683808 steps=  872 RMS= 0.58581E-03 Markov E=    -398.3071477     t=   326835.5
Qu      82791 E=     -397.6222936590 steps=  568 RMS= 0.93613E-03 Markov E=    -398.3071477     t=   326837.2
Qu      82792 E=     -397.6984822415 steps=  651 RMS= 0.99824E-03 Markov E=    -397.6222937     t=   326839.4
Qu      82793 E=     -393.7764077613 steps=  673 RMS= 0.86656E-03 Markov E=    -397.6984822     t=   326841.6
Qu      82794 E=     -380.8403045889 steps= 1096 RMS= 0.87080E-03 Markov E=    -397.6984822     t=   326845.3
Qu      82795 E=     -397.3364038313 steps=  475 RMS= 0.73888E-03 Markov E=    -397.6984822     t=   326846.7
WARNING - Quench   82796  did not converge
Qu      82796 E=   973266.6823706955 steps=10000 RMS= 0.33547E-01 Markov E=    -397.6984822     t=   326890.4
Qu      82797 E=     -380.6408321182 steps=  844 RMS= 0.83102E-03 Markov E=    -397.6984822     t=   326893.3
Qu      82798 E=     -397.6222918499 steps=  552 RMS= 0.68331E-03 Markov E=    -397.6984822     t=   326895.0
Qu      82799 E=     -392.4291689303 steps=  614 RMS= 0.99749E-03 Markov E=    -397.6222918     t=   326897.0
Qu      82800 E=     -397.6223047801 steps=  599 RMS= 0.51876E-03 Markov E=    -397.6222918     t=   326898.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      82801 E=     -398.3072215308 steps=  610 RMS= 0.88482E-03 Markov E=    -397.6223048     t=   326900.8
Qu      82802 E=     -398.3071908786 steps=  533 RMS= 0.95393E-03 Markov E=    -398.3072215     t=   326902.5
Qu      82803 E=     -397.7138382459 steps=  666 RMS= 0.93500E-03 Markov E=    -398.3071909     t=   326904.6
Qu      82804 E=     -397.6222469032 steps=  521 RMS= 0.73260E-03 Markov E=    -397.7138382     t=   326906.2
Qu      82805 E=     -396.9237387353 steps=  864 RMS= 0.79828E-03 Markov E=    -397.6222469     t=   326909.2
Qu      82806 E=     -396.9308846012 steps=  480 RMS= 0.91730E-03 Markov E=    -396.9237387     t=   326910.6
Qu      82807 E=     -397.2599507247 steps=  617 RMS= 0.61757E-03 Markov E=    -396.9308846     t=   326912.6
Qu      82808 E=     -397.5011915838 steps=  880 RMS= 0.77280E-03 Markov E=    -397.2599507     t=   326915.7
Qu      82809 E=     -397.3888961770 steps=  611 RMS= 0.84783E-03 Markov E=    -397.5011916     t=   326917.6
Qu      82810 E=     -397.5011151019 steps=  416 RMS= 0.95573E-03 Markov E=    -397.3888962     t=   326918.8
Qu      82811 E=     -390.5928277428 steps=  539 RMS= 0.92073E-03 Markov E=    -397.5011151     t=   326920.4
Qu      82812 E=     3268.6658175700 steps=  848 RMS= 0.68803E-03 Markov E=    -397.5011151     t=   326923.4
Qu      82813 E=     -395.0002707084 steps=  507 RMS= 0.92747E-03 Markov E=    -397.5011151     t=   326924.9
Qu      82814 E=     -386.8557380204 steps=  703 RMS= 0.69482E-03 Markov E=    -397.5011151     t=   326927.2
Qu      82815 E=     -396.9308303585 steps=  453 RMS= 0.95521E-03 Markov E=    -397.5011151     t=   326928.5
Qu      82816 E=     -391.7298551665 steps=  561 RMS= 0.97933E-03 Markov E=    -397.5011151     t=   326930.3
Qu      82817 E=     -375.6959375576 steps=  818 RMS= 0.95770E-03 Markov E=    -397.5011151     t=   326933.1
Qu      82818 E=     -397.2599425620 steps=  445 RMS= 0.89465E-03 Markov E=    -397.5011151     t=   326934.3
Qu      82819 E=     -388.2976445522 steps=  620 RMS= 0.76720E-03 Markov E=    -397.2599426     t=   326936.3
Qu      82820 E=     -395.6707244648 steps=  534 RMS= 0.76098E-03 Markov E=    -397.2599426     t=   326938.0
Qu      82821 E=     -397.2599498670 steps=  565 RMS= 0.59263E-03 Markov E=    -397.2599426     t=   326939.8
Qu      82822 E=     -398.6959591224 steps=  720 RMS= 0.86327E-03 Markov E=    -397.2599499     t=   326942.2
Qu      82823 E=     -386.9533994371 steps=  798 RMS= 0.77919E-03 Markov E=    -398.6959591     t=   326944.9
Qu      82824 E=     -385.3682856614 steps=  893 RMS= 0.61294E-03 Markov E=    -398.6959591     t=   326948.1
Qu      82825 E=     -379.4852847110 steps=  770 RMS= 0.84603E-03 Markov E=    -398.6959591     t=   326950.6
Qu      82826 E=     -397.1659189698 steps=  734 RMS= 0.88835E-03 Markov E=    -398.6959591     t=   326953.0
Qu      82827 E=     -387.7381553099 steps=  522 RMS= 0.94725E-03 Markov E=    -398.6959591     t=   326954.6
Qu      82828 E=     -391.6147704637 steps=  789 RMS= 0.77258E-03 Markov E=    -398.6959591     t=   326957.2
WARNING - Quench   82829  did not converge
Qu      82829 E=  1266401.3802916420 steps=10000 RMS=  2.0438     Markov E=    -398.6959591     t=   327002.0
Qu      82830 E=     -398.6959404030 steps=  399 RMS= 0.95576E-03 Markov E=    -398.6959591     t=   327003.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82831  did not converge
Qu      82831 E=     -380.8134127221 steps=  986 RMS=  6039.0     Markov E=    -398.6959404     t=   327006.5
Qu      82832 E=     -399.5246696630 steps=  436 RMS= 0.86129E-03 Markov E=    -398.6959404     t=   327007.6
Qu      82833 E=     -387.2526368519 steps=  713 RMS= 0.77905E-03 Markov E=    -399.5246697     t=   327010.1
Qu      82834 E=     -399.5246508595 steps=  646 RMS= 0.91686E-03 Markov E=    -399.5246697     t=   327012.1
Qu      82835 E=     -399.1088437475 steps=  467 RMS= 0.81109E-03 Markov E=    -399.5246509     t=   327013.5
Qu      82836 E=     -382.4009805163 steps=  743 RMS= 0.54334E-03 Markov E=    -399.1088437     t=   327016.0
Qu      82837 E=     -396.8809773220 steps=  432 RMS= 0.80812E-03 Markov E=    -399.1088437     t=   327017.2
Qu      82838 E=     -399.1135067297 steps=  579 RMS= 0.92353E-03 Markov E=    -399.1088437     t=   327019.0
Qu      82839 E=     -391.2896557363 steps=  426 RMS= 0.81263E-03 Markov E=    -399.1135067     t=   327020.1
Qu      82840 E=     -393.6719848905 steps=  540 RMS= 0.88084E-03 Markov E=    -399.1135067     t=   327021.8
Qu      82841 E=     -399.1078855730 steps=  659 RMS= 0.70549E-03 Markov E=    -399.1135067     t=   327023.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82842  did not converge
Qu      82842 E=     -383.0030189173 steps=  992 RMS= 0.36932E-01 Markov E=    -399.1078856     t=   327027.5
Qu      82843 E=     -399.1088330421 steps=  467 RMS= 0.71657E-03 Markov E=    -399.1078856     t=   327028.9
WARNING - Quench   82844  did not converge
Qu      82844 E=   943531.5239667840 steps=10000 RMS= 0.87705     Markov E=    -399.1088330     t=   327073.0
Qu      82845 E=     -388.5080727737 steps=  657 RMS= 0.96002E-03 Markov E=    -399.1088330     t=   327075.1
Qu      82846 E=     -378.9784590673 steps=  694 RMS= 0.80564E-03 Markov E=    -399.1088330     t=   327077.4
Qu      82847 E=     -389.4908729186 steps=  743 RMS= 0.91411E-03 Markov E=    -399.1088330     t=   327080.0
Qu      82848 E=     -395.8170533444 steps=  438 RMS= 0.90883E-03 Markov E=    -399.1088330     t=   327081.2
Qu      82849 E=     -390.0310766007 steps=  549 RMS= 0.97218E-03 Markov E=    -399.1088330     t=   327082.9
Qu      82850 E=     -387.7091817983 steps=  633 RMS= 0.88811E-03 Markov E=    -399.1088330     t=   327084.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      82851 E=     -390.2419496022 steps=  831 RMS= 0.53384E-03 Markov E=    -399.1088330     t=   327087.8
Qu      82852 E=     -386.8463531164 steps=  586 RMS= 0.86710E-03 Markov E=    -399.1088330     t=   327089.6
Qu      82853 E=     -397.3929611705 steps=  763 RMS= 0.70839E-03 Markov E=    -399.1088330     t=   327092.1
Qu      82854 E=     -390.0393728586 steps=  552 RMS= 0.86228E-03 Markov E=    -397.3929612     t=   327093.8
Qu      82855 E=     -392.9075257318 steps=  460 RMS= 0.98214E-03 Markov E=    -397.3929612     t=   327095.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82856  did not converge
Qu      82856 E=   558012.9574995006 steps= 8051 RMS= 0.56222E-02 Markov E=    -397.3929612     t=   327130.9
Qu      82857 E=     -397.3833335380 steps=  503 RMS= 0.93985E-03 Markov E=    -397.3929612     t=   327132.4
Qu      82858 E=     -379.3099385004 steps=  765 RMS= 0.83798E-03 Markov E=    -397.3833335     t=   327134.9
Qu      82859 E=     -388.7911522050 steps=  771 RMS= 0.67036E-03 Markov E=    -397.3833335     t=   327137.5
Qu      82860 E=     -395.0465072464 steps=  580 RMS= 0.66780E-03 Markov E=    -397.3833335     t=   327139.4
Qu      82861 E=     -397.3831985977 steps=  347 RMS= 0.75728E-03 Markov E=    -397.3833335     t=   327140.3
Qu      82862 E=     -389.7589416498 steps=  661 RMS= 0.89559E-03 Markov E=    -397.3831986     t=   327142.4
Qu      82863 E=     2159.2833463295 steps=  623 RMS= 0.99896E-03 Markov E=    -397.3831986     t=   327144.4
Qu      82864 E=     -396.5643883513 steps=  611 RMS= 0.82928E-03 Markov E=    -397.3831986     t=   327146.3
Qu      82865 E=     -385.0282638233 steps=  587 RMS= 0.67220E-03 Markov E=    -396.5643884     t=   327148.1
Qu      82866 E=     -397.3833339044 steps=  487 RMS= 0.95338E-03 Markov E=    -396.5643884     t=   327149.6
Qu      82867 E=     -379.0799930757 steps=  709 RMS= 0.94360E-03 Markov E=    -397.3833339     t=   327151.9
Qu      82868 E=     -397.3833048872 steps=  420 RMS= 0.92276E-03 Markov E=    -397.3833339     t=   327153.0
Qu      82869 E=     -396.5542104986 steps=  527 RMS= 0.92928E-03 Markov E=    -397.3833049     t=   327154.6
Qu      82870 E=     -396.5542081268 steps=  520 RMS= 0.96497E-03 Markov E=    -396.5542105     t=   327156.2
Qu      82871 E=     -395.1613201502 steps=  691 RMS= 0.98845E-03 Markov E=    -396.5542081     t=   327158.4
Qu      82872 E=     -397.3881112293 steps=  575 RMS= 0.98763E-03 Markov E=    -395.1613202     t=   327160.2
Qu      82873 E=     -397.3833232156 steps=  460 RMS= 0.79826E-03 Markov E=    -397.3881112     t=   327161.5
Qu      82874 E=     -389.7628767490 steps=  505 RMS= 0.96273E-03 Markov E=    -397.3833232     t=   327163.0
Qu      82875 E=     -383.8624330387 steps=  516 RMS= 0.59683E-03 Markov E=    -397.3833232     t=   327164.5
Qu      82876 E=     3263.8455592802 steps=  681 RMS= 0.98890E-03 Markov E=    -397.3833232     t=   327166.8
Qu      82877 E=     -368.5276407519 steps=  960 RMS= 0.94716E-03 Markov E=    -397.3833232     t=   327170.2
Qu      82878 E=     -389.7667121835 steps=  637 RMS= 0.83718E-03 Markov E=    -397.3833232     t=   327172.2
Qu      82879 E=     -388.9255595422 steps=  560 RMS= 0.80390E-03 Markov E=    -397.3833232     t=   327173.9
Qu      82880 E=     -397.8024034629 steps=  541 RMS= 0.84711E-03 Markov E=    -397.3833232     t=   327175.5
Qu      82881 E=     -384.7999721706 steps=  729 RMS= 0.78698E-03 Markov E=    -397.8024035     t=   327178.0
Qu      82882 E=     -395.4175417196 steps=  760 RMS= 0.88993E-03 Markov E=    -397.8024035     t=   327180.6
Qu      82883 E=     -397.8024038104 steps=  623 RMS= 0.76482E-03 Markov E=    -397.8024035     t=   327182.6
Qu      82884 E=     -390.3619294055 steps=  737 RMS= 0.66605E-03 Markov E=    -397.8024038     t=   327185.1
Qu      82885 E=     -384.4731291809 steps= 1436 RMS= 0.90870E-03 Markov E=    -397.8024038     t=   327190.3
Qu      82886 E=     -383.3129208202 steps=  976 RMS= 0.97806E-03 Markov E=    -397.8024038     t=   327193.9
Qu      82887 E=     -373.9274003615 steps=  749 RMS= 0.57067E-03 Markov E=    -397.8024038     t=   327196.3
Qu      82888 E=     -382.8709390571 steps=  815 RMS= 0.92482E-03 Markov E=    -397.8024038     t=   327199.1
Qu      82889 E=     -384.9051198893 steps=  859 RMS= 0.95133E-03 Markov E=    -397.8024038     t=   327202.1
Qu      82890 E=     -378.8922925082 steps=  758 RMS= 0.89388E-03 Markov E=    -397.8024038     t=   327204.6
Qu      82891 E=     -399.5246650768 steps=  493 RMS= 0.87663E-03 Markov E=    -397.8024038     t=   327206.1
Qu      82892 E=     -396.2719080921 steps=  537 RMS= 0.95698E-03 Markov E=    -399.5246651     t=   327207.7
Qu      82893 E=     -396.9729059634 steps=  449 RMS= 0.71390E-03 Markov E=    -396.2719081     t=   327209.0
Qu      82894 E=     -396.5665521712 steps=  453 RMS= 0.88303E-03 Markov E=    -396.9729060     t=   327210.3
Qu      82895 E=     3272.3383287833 steps=  742 RMS= 0.89721E-03 Markov E=    -396.5665522     t=   327212.8
Qu      82896 E=     -395.8681240965 steps=  488 RMS= 0.92335E-03 Markov E=    -396.5665522     t=   327214.2
Qu      82897 E=     -383.4977016003 steps=  642 RMS= 0.87352E-03 Markov E=    -395.8681241     t=   327216.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82898  did not converge
Qu      82898 E=   706991.3090700812 steps= 9211 RMS= 0.15916E-02 Markov E=    -395.8681241     t=   327257.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      82899 E=     -368.2879256446 steps=  553 RMS= 0.92532E-03 Markov E=    -395.8681241     t=   327259.0
Qu      82900 E=     -390.9003471278 steps=  830 RMS= 0.80729E-03 Markov E=    -395.8681241     t=   327261.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      82901 E=     -392.1833033720 steps=  415 RMS= 0.90099E-03 Markov E=    -395.8681241     t=   327263.1
Qu      82902 E=     -395.9085751842 steps=  451 RMS= 0.92476E-03 Markov E=    -395.8681241     t=   327264.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82903  did not converge
Qu      82903 E=   429069.3434143229 steps= 8064 RMS= 0.50780E-02 Markov E=    -395.9085752     t=   327300.1
Qu      82904 E=     2783.4730109911 steps=  918 RMS= 0.88049E-03 Markov E=    -395.9085752     t=   327303.3
Qu      82905 E=     -389.2703641782 steps=  790 RMS= 0.95741E-03 Markov E=    -395.9085752     t=   327306.0
Qu      82906 E=     -390.6501904000 steps=  734 RMS= 0.94589E-03 Markov E=    -395.9085752     t=   327308.5
Qu      82907 E=     -386.8532479541 steps=  606 RMS= 0.76819E-03 Markov E=    -395.9085752     t=   327310.4
Qu      82908 E=     -382.5662338001 steps=  642 RMS= 0.80129E-03 Markov E=    -395.9085752     t=   327312.5
Qu      82909 E=     -383.9049150261 steps=  828 RMS= 0.86076E-03 Markov E=    -395.9085752     t=   327315.3
Qu      82910 E=     -396.7378758293 steps=  621 RMS= 0.88118E-03 Markov E=    -395.9085752     t=   327317.3
Qu      82911 E=     -388.7034725354 steps=  806 RMS= 0.48681E-03 Markov E=    -396.7378758     t=   327320.1
Qu      82912 E=     -377.2527211310 steps=  846 RMS= 0.94071E-03 Markov E=    -396.7378758     t=   327323.0
Qu      82913 E=     -378.5102065560 steps=  839 RMS= 0.91467E-03 Markov E=    -396.7378758     t=   327326.0
Qu      82914 E=     -396.7376220374 steps=  517 RMS= 0.95003E-03 Markov E=    -396.7378758     t=   327327.5
Qu      82915 E=     -396.7360885132 steps=  563 RMS= 0.68685E-03 Markov E=    -396.7376220     t=   327329.2
Qu      82916 E=     -377.1445981167 steps=  957 RMS= 0.97970E-03 Markov E=    -396.7360885     t=   327332.3
Qu      82917 E=     -395.9212945327 steps=  528 RMS= 0.91498E-03 Markov E=    -396.7360885     t=   327333.9
Qu      82918 E=     -396.7360996264 steps=  461 RMS= 0.94772E-03 Markov E=    -396.7360885     t=   327335.2
Qu      82919 E=     -386.7731547366 steps=  500 RMS= 0.89557E-03 Markov E=    -396.7360996     t=   327336.7
Qu      82920 E=     -394.4794774574 steps=  398 RMS= 0.82467E-03 Markov E=    -396.7360996     t=   327337.8
Qu      82921 E=     -390.0115098118 steps=  548 RMS= 0.94765E-03 Markov E=    -394.4794775     t=   327339.5
Qu      82922 E=     -382.3925188567 steps=  782 RMS= 0.68435E-03 Markov E=    -394.4794775     t=   327342.1
Qu      82923 E=     -385.5823067722 steps=  530 RMS= 0.93324E-03 Markov E=    -394.4794775     t=   327343.7
Qu      82924 E=     -394.4833466574 steps=  547 RMS= 0.99703E-03 Markov E=    -394.4794775     t=   327345.4
Qu      82925 E=     -383.3281887333 steps=  579 RMS= 0.99874E-03 Markov E=    -394.4833467     t=   327347.2
Qu      82926 E=     -394.7213310837 steps=  471 RMS= 0.88457E-03 Markov E=    -394.4833467     t=   327348.5
Qu      82927 E=     -394.2959030809 steps=  423 RMS= 0.82097E-03 Markov E=    -394.7213311     t=   327349.7
Qu      82928 E=     -392.8429256316 steps=  476 RMS= 0.96718E-03 Markov E=    -394.7213311     t=   327351.1
Qu      82929 E=     -375.2288826653 steps=  856 RMS= 0.93187E-03 Markov E=    -394.7213311     t=   327353.9
Qu      82930 E=     -391.6019520202 steps=  521 RMS= 0.98785E-03 Markov E=    -394.7213311     t=   327355.5
Qu      82931 E=     -395.8485775045 steps=  428 RMS= 0.99301E-03 Markov E=    -391.6019520     t=   327356.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82932  did not converge
Qu      82932 E=  1272048.2196023580 steps= 7209 RMS= 0.12970E-01 Markov E=    -395.8485775     t=   327388.8
Qu      82933 E=     -390.1973552238 steps= 1246 RMS= 0.94489E-03 Markov E=    -395.8485775     t=   327393.3
Qu      82934 E=     -392.8297287147 steps=  799 RMS= 0.86790E-03 Markov E=    -395.8485775     t=   327396.0
Qu      82935 E=     -388.0176137784 steps=  846 RMS= 0.65801E-03 Markov E=    -395.8485775     t=   327398.9
Qu      82936 E=     -386.7503397437 steps=  523 RMS= 0.84307E-03 Markov E=    -395.8485775     t=   327400.5
Qu      82937 E=     -384.4797135283 steps= 1027 RMS= 0.91123E-03 Markov E=    -395.8485775     t=   327404.3
Qu      82938 E=     -386.9418724630 steps=  836 RMS= 0.96670E-03 Markov E=    -395.8485775     t=   327407.2
Qu      82939 E=     -384.8107028603 steps=  771 RMS= 0.99621E-03 Markov E=    -395.8485775     t=   327409.8
Qu      82940 E=     -387.3434015143 steps=  949 RMS= 0.90439E-03 Markov E=    -395.8485775     t=   327413.2
Qu      82941 E=     -385.3725926763 steps=  588 RMS= 0.99006E-03 Markov E=    -395.8485775     t=   327415.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82942  did not converge
Qu      82942 E=     -389.9028613565 steps=  990 RMS= 0.25744E-01 Markov E=    -395.8485775     t=   327418.7
Qu      82943 E=     -386.3481381459 steps=  424 RMS= 0.68729E-03 Markov E=    -395.8485775     t=   327419.9
Qu      82944 E=     -394.7666362264 steps=  375 RMS= 0.76399E-03 Markov E=    -395.8485775     t=   327420.9
WARNING - Quench   82945  did not converge
Qu      82945 E=  1249602.0008613490 steps=10000 RMS=  1.2027     Markov E=    -395.8485775     t=   327465.2
Qu      82946 E=     -381.3241479077 steps=  689 RMS= 0.79079E-03 Markov E=    -395.8485775     t=   327467.5
Qu      82947 E=     -395.4922255400 steps=  362 RMS= 0.82000E-03 Markov E=    -395.8485775     t=   327468.5
Qu      82948 E=     -388.5647096528 steps=  738 RMS= 0.90542E-03 Markov E=    -395.8485775     t=   327471.0
Qu      82949 E=     -380.3718174105 steps=  583 RMS= 0.89631E-03 Markov E=    -395.8485775     t=   327472.8
Qu      82950 E=     -371.9461703980 steps=  521 RMS= 0.79369E-03 Markov E=    -395.8485775     t=   327474.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      82951 E=     -385.6420245260 steps=  515 RMS= 0.93096E-03 Markov E=    -395.8485775     t=   327476.0
Qu      82952 E=     -391.8522323597 steps= 1020 RMS= 0.77127E-03 Markov E=    -395.8485775     t=   327479.7
Qu      82953 E=     -389.6836881690 steps=  557 RMS= 0.99527E-03 Markov E=    -395.8485775     t=   327481.4
Qu      82954 E=     -393.3955283004 steps=  529 RMS= 0.94081E-03 Markov E=    -395.8485775     t=   327483.0
Qu      82955 E=     -379.3288310402 steps=  691 RMS= 0.68853E-03 Markov E=    -395.8485775     t=   327485.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82956  did not converge
Qu      82956 E=     -387.8631111885 steps=  989 RMS= 0.85717E-01 Markov E=    -395.8485775     t=   327489.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82957  did not converge
Qu      82957 E=   422258.6327934364 steps= 5977 RMS= 0.65296E-02 Markov E=    -395.8485775     t=   327516.4
Qu      82958 E=     -384.5702504665 steps=  712 RMS= 0.90596E-03 Markov E=    -395.8485775     t=   327518.9
Qu      82959 E=     -386.2016769877 steps=  732 RMS= 0.77038E-03 Markov E=    -395.8485775     t=   327521.4
Qu      82960 E=     -387.6936502165 steps=  444 RMS= 0.73784E-03 Markov E=    -395.8485775     t=   327522.7
Qu      82961 E=     -389.5974599297 steps=  838 RMS= 0.82949E-03 Markov E=    -395.8485775     t=   327525.6
Qu      82962 E=     -366.4034125374 steps=  706 RMS= 0.90771E-03 Markov E=    -395.8485775     t=   327528.0
Qu      82963 E=     -397.6379411665 steps=  519 RMS= 0.76356E-03 Markov E=    -395.8485775     t=   327529.5
Qu      82964 E=     -387.9802018077 steps=  694 RMS= 0.99576E-03 Markov E=    -397.6379412     t=   327531.8
Qu      82965 E=     -369.0146015808 steps=  630 RMS= 0.84928E-03 Markov E=    -397.6379412     t=   327533.7
Qu      82966 E=     -394.4060835166 steps=  644 RMS= 0.86883E-03 Markov E=    -397.6379412     t=   327535.8
Qu      82967 E=     -376.6409791616 steps=  832 RMS= 0.94944E-03 Markov E=    -397.6379412     t=   327538.4
Qu      82968 E=     -376.9318728460 steps=  675 RMS= 0.89622E-03 Markov E=    -397.6379412     t=   327540.6
Qu      82969 E=     -377.9471291357 steps=  857 RMS= 0.86286E-03 Markov E=    -397.6379412     t=   327543.4
Qu      82970 E=     -391.9189046168 steps=  411 RMS= 0.85234E-03 Markov E=    -397.6379412     t=   327544.5
Qu      82971 E=     -391.9186619391 steps=  416 RMS= 0.90096E-03 Markov E=    -397.6379412     t=   327545.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82972  did not converge
Qu      82972 E=     -375.6136157428 steps=  992 RMS= 0.25972E-01 Markov E=    -397.6379412     t=   327549.3
Qu      82973 E=     -377.7839920790 steps=  800 RMS= 0.94824E-03 Markov E=    -397.6379412     t=   327552.0
Qu      82974 E=     -391.7751087974 steps=  438 RMS= 0.87326E-03 Markov E=    -397.6379412     t=   327553.2
Qu      82975 E=     -383.4082484756 steps=  808 RMS= 0.87191E-03 Markov E=    -397.6379412     t=   327556.0
Qu      82976 E=     -377.6392937344 steps=  758 RMS= 0.84299E-03 Markov E=    -397.6379412     t=   327558.5
Qu      82977 E=     -386.4771595031 steps=  811 RMS= 0.98858E-03 Markov E=    -397.6379412     t=   327561.2
Qu      82978 E=     -388.8951666372 steps=  605 RMS= 0.90061E-03 Markov E=    -397.6379412     t=   327563.2
Qu      82979 E=     -394.4077379344 steps=  734 RMS= 0.90896E-03 Markov E=    -397.6379412     t=   327565.7
Qu      82980 E=     -394.9129194279 steps=  629 RMS= 0.99145E-03 Markov E=    -397.6379412     t=   327567.7
Qu      82981 E=     -365.6215379871 steps=  799 RMS= 0.94795E-03 Markov E=    -397.6379412     t=   327570.3
Qu      82982 E=     -370.4256752257 steps=  683 RMS= 0.91427E-03 Markov E=    -397.6379412     t=   327572.6
Qu      82983 E=     -399.3632952157 steps=  636 RMS= 0.91009E-03 Markov E=    -397.6379412     t=   327574.7
Qu      82984 E=     -380.5958487744 steps=  738 RMS= 0.96571E-03 Markov E=    -399.3632952     t=   327577.2
Qu      82985 E=     -379.1753734037 steps=  724 RMS= 0.81884E-03 Markov E=    -399.3632952     t=   327579.5
Qu      82986 E=     -398.7126618920 steps=  374 RMS= 0.99447E-03 Markov E=    -399.3632952     t=   327580.5
Qu      82987 E=     -390.4727645661 steps=  466 RMS= 0.87607E-03 Markov E=    -398.7126619     t=   327581.9
WARNING - Quench   82988  did not converge
Qu      82988 E=  4091379.2182167880 steps=10000 RMS=  22.113     Markov E=    -398.7126619     t=   327625.6
Qu      82989 E=     -377.3982538950 steps=  938 RMS= 0.92589E-03 Markov E=    -398.7126619     t=   327628.8
Qu      82990 E=     -381.6431190434 steps=  716 RMS= 0.62757E-03 Markov E=    -398.7126619     t=   327631.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   82991  did not converge
Qu      82991 E=     -395.5774399895 steps=  994 RMS= 0.28040E-01 Markov E=    -398.7126619     t=   327634.9
Qu      82992 E=     -392.7856400663 steps=  523 RMS= 0.91382E-03 Markov E=    -398.7126619     t=   327636.5
Qu      82993 E=     -387.4449942666 steps=  631 RMS= 0.93381E-03 Markov E=    -398.7126619     t=   327638.6
Qu      82994 E=     -395.5886527675 steps=  861 RMS= 0.95700E-03 Markov E=    -398.7126619     t=   327641.6
Qu      82995 E=     -390.7190823711 steps=  755 RMS= 0.86313E-03 Markov E=    -398.7126619     t=   327644.2
Qu      82996 E=     -400.3783456874 steps=  767 RMS= 0.88206E-03 Markov E=    -398.7126619     t=   327646.8
Qu      82997 E=     -394.6910894534 steps=  772 RMS= 0.73870E-03 Markov E=    -400.3783457     t=   327649.4
Qu      82998 E=     -385.8331942353 steps=  571 RMS= 0.99880E-03 Markov E=    -400.3783457     t=   327651.2
Qu      82999 E=     -391.8517861240 steps=  716 RMS= 0.96116E-03 Markov E=    -400.3783457     t=   327653.6
Qu      83000 E=     -386.9808351815 steps=  538 RMS= 0.95490E-03 Markov E=    -400.3783457     t=   327655.2
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      83001 E=     -389.4801643448 steps=  745 RMS= 0.98422E-03 Markov E=    -400.3783457     t=   327657.8
Qu      83002 E=     -396.2443908831 steps=  501 RMS= 0.81231E-03 Markov E=    -400.3783457     t=   327659.3
Qu      83003 E=     -400.3778897249 steps=  592 RMS= 0.99433E-03 Markov E=    -400.3783457     t=   327661.1
Qu      83004 E=     -396.2443576104 steps=  603 RMS= 0.97650E-03 Markov E=    -400.3778897     t=   327663.1
Qu      83005 E=     -383.7361561072 steps=  596 RMS= 0.93900E-03 Markov E=    -400.3778897     t=   327664.9
Qu      83006 E=     -387.7548968561 steps=  641 RMS= 0.75829E-03 Markov E=    -400.3778897     t=   327666.9
Qu      83007 E=     -395.7097575343 steps=  830 RMS= 0.91438E-03 Markov E=    -400.3778897     t=   327669.8
Qu      83008 E=     2978.7131764031 steps=  681 RMS= 0.74580E-03 Markov E=    -400.3778897     t=   327672.0
Qu      83009 E=     -400.3778794475 steps=  352 RMS= 0.96310E-03 Markov E=    -400.3778897     t=   327673.0
Qu      83010 E=     -386.9321408333 steps=  793 RMS= 0.87092E-03 Markov E=    -400.3778794     t=   327675.6
Qu      83011 E=     -388.6490419228 steps=  653 RMS= 0.86605E-03 Markov E=    -400.3778794     t=   327677.8
Qu      83012 E=     -396.4381484795 steps=  576 RMS= 0.98760E-03 Markov E=    -400.3778794     t=   327679.5
Qu      83013 E=     -378.9351988979 steps=  776 RMS= 0.86979E-03 Markov E=    -400.3778794     t=   327682.1
Qu      83014 E=     -396.1312282459 steps=  687 RMS= 0.89612E-03 Markov E=    -400.3778794     t=   327684.3
Qu      83015 E=     -392.2415530623 steps=  595 RMS= 0.80163E-03 Markov E=    -400.3778794     t=   327686.2
Qu      83016 E=     -400.3701327871 steps=  479 RMS= 0.85477E-03 Markov E=    -400.3778794     t=   327687.6
Qu      83017 E=     -383.2883564151 steps=  741 RMS= 0.93319E-03 Markov E=    -400.3701328     t=   327690.0
Qu      83018 E=     -381.9261394041 steps=  954 RMS= 0.81582E-03 Markov E=    -400.3701328     t=   327693.3
Qu      83019 E=     -389.4661087762 steps=  977 RMS= 0.91785E-03 Markov E=    -400.3701328     t=   327696.8
Qu      83020 E=     -379.8482629968 steps=  629 RMS= 0.91564E-03 Markov E=    -400.3701328     t=   327698.9
Qu      83021 E=     -388.5637494315 steps=  574 RMS= 0.82972E-03 Markov E=    -400.3701328     t=   327700.7
Qu      83022 E=     -382.8769633879 steps=  637 RMS= 0.90822E-03 Markov E=    -400.3701328     t=   327702.7
Qu      83023 E=     -388.5427574269 steps=  943 RMS= 0.62867E-03 Markov E=    -400.3701328     t=   327706.1
Qu      83024 E=     -396.4407289135 steps=  562 RMS= 0.94453E-03 Markov E=    -400.3701328     t=   327707.8
Qu      83025 E=     -381.7785910131 steps=  721 RMS= 0.69346E-03 Markov E=    -400.3701328     t=   327710.2
Qu      83026 E=     -395.4115385300 steps=  507 RMS= 0.98774E-03 Markov E=    -400.3701328     t=   327711.6
Qu      83027 E=     -386.1609866099 steps=  744 RMS= 0.72947E-03 Markov E=    -400.3701328     t=   327714.2
Qu      83028 E=     -396.2443195081 steps=  493 RMS= 0.85008E-03 Markov E=    -400.3701328     t=   327715.6
Qu      83029 E=     -400.3778878571 steps=  615 RMS= 0.89153E-03 Markov E=    -400.3701328     t=   327717.6
Qu      83030 E=     -380.9224384114 steps=  968 RMS= 0.72569E-03 Markov E=    -400.3778879     t=   327720.9
Qu      83031 E=     -395.5914366937 steps=  728 RMS= 0.71841E-03 Markov E=    -400.3778879     t=   327723.4
Qu      83032 E=     -396.2443796925 steps=  545 RMS= 0.91230E-03 Markov E=    -400.3778879     t=   327725.0
Qu      83033 E=     -400.3695829622 steps=  647 RMS= 0.95835E-03 Markov E=    -396.2443797     t=   327727.1
Qu      83034 E=     -396.2441981125 steps=  574 RMS= 0.99677E-03 Markov E=    -400.3695830     t=   327728.9
Qu      83035 E=     -389.0156654128 steps=  640 RMS= 0.86582E-03 Markov E=    -400.3695830     t=   327730.9
Qu      83036 E=     -381.7739164099 steps=  832 RMS= 0.61569E-03 Markov E=    -400.3695830     t=   327733.8
Qu      83037 E=     -400.3778754013 steps=  340 RMS= 0.92377E-03 Markov E=    -400.3695830     t=   327734.7
Qu      83038 E=     -386.9393009825 steps=  813 RMS= 0.97333E-03 Markov E=    -400.3778754     t=   327737.4
WARNING - Quench   83039  did not converge
Qu      83039 E=   405760.7020065975 steps=10000 RMS= 0.15918     Markov E=    -400.3778754     t=   327780.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83040  did not converge
Qu      83040 E=  1049262.6630667860 steps=  247 RMS=  43550.     Markov E=    -400.3778754     t=   327781.6
Qu      83041 E=     -385.2481965896 steps=  562 RMS= 0.79161E-03 Markov E=    -400.3778754     t=   327783.3
Qu      83042 E=     -395.8945892729 steps=  468 RMS= 0.89893E-03 Markov E=    -400.3778754     t=   327784.7
Qu      83043 E=     3260.1965466558 steps=  766 RMS= 0.95539E-03 Markov E=    -400.3778754     t=   327787.4
Qu      83044 E=     -395.9917506386 steps=  628 RMS= 0.87454E-03 Markov E=    -400.3778754     t=   327789.4
Qu      83045 E=     -384.1538764760 steps=  612 RMS= 0.91382E-03 Markov E=    -400.3778754     t=   327791.4
WARNING - Quench   83046  did not converge
Qu      83046 E=  1419928.4380867210 steps=10000 RMS= 0.37330     Markov E=    -400.3778754     t=   327835.6
Qu      83047 E=     -395.5854898439 steps=  755 RMS= 0.75926E-03 Markov E=    -400.3778754     t=   327838.1
Qu      83048 E=     -393.2908167035 steps=  930 RMS= 0.60046E-03 Markov E=    -400.3778754     t=   327841.4
Qu      83049 E=     -400.1085999544 steps=  841 RMS= 0.96981E-03 Markov E=    -400.3778754     t=   327844.3
Qu      83050 E=     -383.9708947246 steps=  645 RMS= 0.99645E-03 Markov E=    -400.1086000     t=   327846.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      83051 E=     -393.0539033839 steps=  522 RMS= 0.98511E-03 Markov E=    -400.1086000     t=   327848.0
Qu      83052 E=     -389.7211804822 steps=  663 RMS= 0.78023E-03 Markov E=    -400.1086000     t=   327850.2
Qu      83053 E=     -388.8997334551 steps=  865 RMS= 0.71643E-03 Markov E=    -400.1086000     t=   327853.2
Qu      83054 E=     -394.7257558150 steps=  425 RMS= 0.89739E-03 Markov E=    -400.1086000     t=   327854.4
Qu      83055 E=     -395.7205827312 steps=  755 RMS= 0.75380E-03 Markov E=    -400.1086000     t=   327856.9
Qu      83056 E=     -372.7143373653 steps=  880 RMS= 0.84110E-03 Markov E=    -400.1086000     t=   327859.7
Qu      83057 E=     -396.2443836181 steps=  633 RMS= 0.97163E-03 Markov E=    -400.1086000     t=   327861.8
Qu      83058 E=     2978.0895535424 steps=  954 RMS= 0.92890E-03 Markov E=    -400.1086000     t=   327865.2
Qu      83059 E=     -388.5737220862 steps=  839 RMS= 0.55505E-03 Markov E=    -400.1086000     t=   327868.0
Qu      83060 E=     -395.8114294632 steps=  459 RMS= 0.88464E-03 Markov E=    -400.1086000     t=   327869.3
Qu      83061 E=     -392.2415432037 steps=  467 RMS= 0.95698E-03 Markov E=    -400.1086000     t=   327870.6
Qu      83062 E=     -400.3778949473 steps=  378 RMS= 0.75617E-03 Markov E=    -400.1086000     t=   327871.6
Qu      83063 E=   161451.1587107995 steps= 6451 RMS= 0.98170E-03 Markov E=    -400.3778949     t=   327899.3
Qu      83064 E=     -397.3264262355 steps=  573 RMS= 0.78627E-03 Markov E=    -400.3778949     t=   327901.1
Qu      83065 E=     -375.5229322901 steps=  861 RMS= 0.94471E-03 Markov E=    -400.3778949     t=   327904.0
Qu      83066 E=     -376.1394150677 steps=  692 RMS= 0.83957E-03 Markov E=    -400.3778949     t=   327906.3
Qu      83067 E=     -385.4875755794 steps=  576 RMS= 0.78362E-03 Markov E=    -400.3778949     t=   327908.1
Qu      83068 E=     -389.8315729272 steps=  924 RMS= 0.75603E-03 Markov E=    -400.3778949     t=   327911.3
Qu      83069 E=     -400.3778884516 steps=  474 RMS= 0.94668E-03 Markov E=    -400.3778949     t=   327912.7
Qu      83070 E=     -394.3996407582 steps=  478 RMS= 0.93208E-03 Markov E=    -400.3778885     t=   327914.1
Qu      83071 E=     -376.1438419181 steps=  806 RMS= 0.89995E-03 Markov E=    -400.3778885     t=   327916.8
Qu      83072 E=     -396.4364339504 steps=  776 RMS= 0.86520E-03 Markov E=    -400.3778885     t=   327919.4
Qu      83073 E=     -394.1624994000 steps=  405 RMS= 0.92390E-03 Markov E=    -400.3778885     t=   327920.5
Qu      83074 E=     -381.5238272186 steps=  518 RMS= 0.85335E-03 Markov E=    -400.3778885     t=   327922.0
Qu      83075 E=     -382.7457092897 steps=  578 RMS= 0.95905E-03 Markov E=    -400.3778885     t=   327923.8
Qu      83076 E=     -396.2443733554 steps=  613 RMS= 0.76406E-03 Markov E=    -400.3778885     t=   327925.8
Qu      83077 E=     -400.3778655657 steps=  456 RMS= 0.75907E-03 Markov E=    -400.3778885     t=   327927.1
Qu      83078 E=     -393.7905146262 steps=  506 RMS= 0.98840E-03 Markov E=    -400.3778656     t=   327928.6
Qu      83079 E=     -395.8114319852 steps=  391 RMS= 0.85339E-03 Markov E=    -400.3778656     t=   327929.6
Qu      83080 E=     -392.7498750930 steps=  434 RMS= 0.98151E-03 Markov E=    -400.3778656     t=   327930.8
Qu      83081 E=     -400.3778690183 steps=  423 RMS= 0.98183E-03 Markov E=    -400.3778656     t=   327931.9
Qu      83082 E=     -381.8552940001 steps=  607 RMS= 0.89546E-03 Markov E=    -400.3778690     t=   327933.9
Qu      83083 E=     -400.3778806666 steps=  403 RMS= 0.89292E-03 Markov E=    -400.3778690     t=   327935.0
Qu      83084 E=     -396.2443828995 steps=  486 RMS= 0.66112E-03 Markov E=    -400.3778807     t=   327936.4
Qu      83085 E=     -395.8114109379 steps=  350 RMS= 0.95164E-03 Markov E=    -400.3778807     t=   327937.3
Qu      83086 E=     -393.7818907053 steps=  907 RMS= 0.89078E-03 Markov E=    -400.3778807     t=   327940.5
Qu      83087 E=     -395.5854725295 steps=  631 RMS= 0.99523E-03 Markov E=    -400.3778807     t=   327942.6
Qu      83088 E=     -400.3778813483 steps=  396 RMS= 0.90532E-03 Markov E=    -400.3778807     t=   327943.6
Qu      83089 E=     -394.3057124145 steps=  798 RMS= 0.61351E-03 Markov E=    -400.3778813     t=   327946.4
Qu      83090 E=     -385.9007674864 steps=  834 RMS= 0.51925E-03 Markov E=    -400.3778813     t=   327949.3
Qu      83091 E=     -382.3954566664 steps=  632 RMS= 0.89321E-03 Markov E=    -400.3778813     t=   327951.3
Qu      83092 E=     -389.2296124611 steps= 1095 RMS= 0.86048E-03 Markov E=    -400.3778813     t=   327955.4
Qu      83093 E=     -394.0771482956 steps=  511 RMS= 0.96672E-03 Markov E=    -400.3778813     t=   327956.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83094  did not converge
Qu      83094 E=     -387.0179072308 steps=  992 RMS= 0.90518E-01 Markov E=    -400.3778813     t=   327960.5
Qu      83095 E=     -396.2371314103 steps=  580 RMS= 0.93305E-03 Markov E=    -400.3778813     t=   327962.3
Qu      83096 E=     -382.1976112803 steps=  868 RMS= 0.64932E-03 Markov E=    -400.3778813     t=   327965.3
Qu      83097 E=     -374.3325773442 steps=  673 RMS= 0.73099E-03 Markov E=    -400.3778813     t=   327967.5
Qu      83098 E=     -396.2443709590 steps=  553 RMS= 0.74911E-03 Markov E=    -400.3778813     t=   327969.2
Qu      83099 E=     -367.3154246974 steps=  797 RMS= 0.75814E-03 Markov E=    -400.3778813     t=   327972.0
Qu      83100 E=     -390.6766663254 steps=  615 RMS= 0.83365E-03 Markov E=    -400.3778813     t=   327973.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      83101 E=     -400.3778742399 steps=  493 RMS= 0.77158E-03 Markov E=    -400.3778813     t=   327975.5
Qu      83102 E=     -395.8114389167 steps=  503 RMS= 0.76252E-03 Markov E=    -400.3778742     t=   327976.9
Qu      83103 E=     -392.2414541058 steps=  420 RMS= 0.99839E-03 Markov E=    -400.3778742     t=   327978.0
Qu      83104 E=     -382.7757600326 steps=  606 RMS= 0.95631E-03 Markov E=    -400.3778742     t=   327980.0
Qu      83105 E=     -386.4556362350 steps=  574 RMS= 0.89383E-03 Markov E=    -400.3778742     t=   327981.8
Qu      83106 E=     -384.5206865662 steps=  836 RMS= 0.71655E-03 Markov E=    -400.3778742     t=   327984.7
Qu      83107 E=     -396.2443838981 steps=  570 RMS= 0.89554E-03 Markov E=    -400.3778742     t=   327986.4
Qu      83108 E=     -379.8418058175 steps=  578 RMS= 0.97355E-03 Markov E=    -400.3778742     t=   327988.2
Qu      83109 E=     -396.2448636402 steps=  608 RMS= 0.90242E-03 Markov E=    -400.3778742     t=   327990.1
Qu      83110 E=     -378.2384132057 steps=  695 RMS= 0.88442E-03 Markov E=    -400.3778742     t=   327992.3
Qu      83111 E=     -395.6321260663 steps=  799 RMS= 0.99955E-03 Markov E=    -400.3778742     t=   327995.1
Qu      83112 E=     -396.2443882713 steps=  525 RMS= 0.88415E-03 Markov E=    -400.3778742     t=   327996.6
Qu      83113 E=     -400.3778853334 steps=  599 RMS= 0.80189E-03 Markov E=    -396.2443883     t=   327998.6
Qu      83114 E=     -388.6489642290 steps=  617 RMS= 0.80986E-03 Markov E=    -400.3778853     t=   328000.5
Qu      83115 E=     -390.4054833748 steps=  608 RMS= 0.87802E-03 Markov E=    -400.3778853     t=   328002.4
Qu      83116 E=     -387.6179546640 steps=  730 RMS= 0.97625E-03 Markov E=    -400.3778853     t=   328004.8
Qu      83117 E=     -368.6036477967 steps= 1444 RMS= 0.96911E-03 Markov E=    -400.3778853     t=   328009.9
Qu      83118 E=     -387.2357552529 steps=  934 RMS= 0.92486E-03 Markov E=    -400.3778853     t=   328013.2
Qu      83119 E=     -389.4799890415 steps=  924 RMS= 0.76350E-03 Markov E=    -400.3778853     t=   328016.5
Qu      83120 E=     -400.3778618084 steps=  635 RMS= 0.88062E-03 Markov E=    -400.3778853     t=   328018.6
Qu      83121 E=     -385.8179138687 steps=  502 RMS= 0.98637E-03 Markov E=    -400.3778618     t=   328020.1
Qu      83122 E=     -386.6837076015 steps=  879 RMS= 0.73899E-03 Markov E=    -400.3778618     t=   328023.2
Qu      83123 E=     -395.4115951504 steps=  571 RMS= 0.75943E-03 Markov E=    -400.3778618     t=   328024.9
Qu      83124 E=     -395.6581311332 steps=  520 RMS= 0.58534E-03 Markov E=    -400.3778618     t=   328026.5
Qu      83125 E=     -380.5682296475 steps=  514 RMS= 0.90963E-03 Markov E=    -400.3778618     t=   328028.0
Qu      83126 E=     -400.3778881982 steps=  354 RMS= 0.90067E-03 Markov E=    -400.3778618     t=   328028.9
Qu      83127 E=     -395.8114334721 steps=  378 RMS= 0.92695E-03 Markov E=    -400.3778882     t=   328029.9
Qu      83128 E=     -388.8629849673 steps=  691 RMS= 0.86409E-03 Markov E=    -400.3778882     t=   328032.2
Qu      83129 E=     -390.4055182069 steps=  424 RMS= 0.92881E-03 Markov E=    -400.3778882     t=   328033.3
Qu      83130 E=     -400.3778871329 steps=  388 RMS= 0.94903E-03 Markov E=    -400.3778882     t=   328034.3
Qu      83131 E=     -395.6380955904 steps=  760 RMS= 0.89733E-03 Markov E=    -400.3778871     t=   328036.9
Qu      83132 E=     -389.9955275830 steps=  723 RMS= 0.97367E-03 Markov E=    -400.3778871     t=   328039.3
Qu      83133 E=     -395.5960656610 steps=  743 RMS= 0.88680E-03 Markov E=    -400.3778871     t=   328041.8
Qu      83134 E=     -395.8114014642 steps=  437 RMS= 0.95727E-03 Markov E=    -400.3778871     t=   328043.0
Qu      83135 E=     -395.2103281070 steps=  660 RMS= 0.68551E-03 Markov E=    -400.3778871     t=   328045.2
Qu      83136 E=     -392.0470129759 steps=  704 RMS= 0.77495E-03 Markov E=    -400.3778871     t=   328047.5
Qu      83137 E=     -395.5880154820 steps=  812 RMS= 0.79346E-03 Markov E=    -400.3778871     t=   328050.3
Qu      83138 E=     -400.3778887393 steps=  460 RMS= 0.83866E-03 Markov E=    -400.3778871     t=   328051.6
Qu      83139 E=     -400.1781059479 steps=  556 RMS= 0.96879E-03 Markov E=    -400.3778887     t=   328053.3
Qu      83140 E=     -393.3524329760 steps=  769 RMS= 0.85776E-03 Markov E=    -400.1781059     t=   328055.9
Qu      83141 E=     -386.0377201496 steps=  948 RMS= 0.92921E-03 Markov E=    -400.1781059     t=   328059.2
Qu      83142 E=     -368.9425444521 steps=  931 RMS= 0.82840E-03 Markov E=    -400.1781059     t=   328062.2
Qu      83143 E=     -394.6267135820 steps=  520 RMS= 0.61009E-03 Markov E=    -400.1781059     t=   328063.8
Qu      83144 E=     -374.2966493002 steps=  734 RMS= 0.94386E-03 Markov E=    -400.1781059     t=   328066.3
Qu      83145 E=     -397.3264224360 steps=  510 RMS= 0.82376E-03 Markov E=    -400.1781059     t=   328067.8
Qu      83146 E=     -397.2369975709 steps=  797 RMS= 0.89999E-03 Markov E=    -400.1781059     t=   328070.6
Qu      83147 E=     -376.3578281729 steps=  829 RMS= 0.81669E-03 Markov E=    -400.1781059     t=   328073.5
Qu      83148 E=     -400.3654572459 steps=  319 RMS= 0.95525E-03 Markov E=    -400.1781059     t=   328074.2
Qu      83149 E=     -396.4684225056 steps=  479 RMS= 0.76318E-03 Markov E=    -400.3654572     t=   328075.6
Qu      83150 E=     -391.9923506344 steps=  637 RMS= 0.86165E-03 Markov E=    -400.3654572     t=   328077.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      83151 E=     -400.3654858873 steps=  438 RMS= 0.85911E-03 Markov E=    -400.3654572     t=   328078.9
Qu      83152 E=     -385.2801879563 steps=  482 RMS= 0.93992E-03 Markov E=    -400.3654859     t=   328080.3
Qu      83153 E=     -397.6963030131 steps=  631 RMS= 0.80297E-03 Markov E=    -400.3654859     t=   328082.4
Qu      83154 E=     -380.7751952425 steps=  682 RMS= 0.80333E-03 Markov E=    -397.6963030     t=   328084.5
Qu      83155 E=     -378.4491309305 steps=  706 RMS= 0.94552E-03 Markov E=    -397.6963030     t=   328086.9
Qu      83156 E=     -393.5554637990 steps=  751 RMS= 0.70939E-03 Markov E=    -397.6963030     t=   328089.5
Qu      83157 E=     -393.0500709800 steps=  787 RMS= 0.84198E-03 Markov E=    -397.6963030     t=   328092.3
Qu      83158 E=     -393.0502338426 steps=  882 RMS= 0.62859E-03 Markov E=    -397.6963030     t=   328095.5
Qu      83159 E=     -397.6962720503 steps=  792 RMS= 0.85036E-03 Markov E=    -397.6963030     t=   328098.3
Qu      83160 E=     -389.6448389570 steps=  468 RMS= 0.92663E-03 Markov E=    -397.6962721     t=   328099.6
Qu      83161 E=     -397.6963105658 steps=  383 RMS= 0.93174E-03 Markov E=    -397.6962721     t=   328100.7
Qu      83162 E=     -397.6963181735 steps=  485 RMS= 0.98681E-03 Markov E=    -397.6963106     t=   328102.1
Qu      83163 E=     -397.6962844271 steps=  446 RMS= 0.80479E-03 Markov E=    -397.6963182     t=   328103.3
Qu      83164 E=     -397.6963351403 steps=  537 RMS= 0.44691E-03 Markov E=    -397.6962844     t=   328105.0
Qu      83165 E=     -397.5001545603 steps=  439 RMS= 0.77264E-03 Markov E=    -397.6963351     t=   328106.2
Qu      83166 E=     -397.5001697545 steps=  395 RMS= 0.76395E-03 Markov E=    -397.5001546     t=   328107.3
Qu      83167 E=     2989.0716074621 steps=  776 RMS= 0.58363E-03 Markov E=    -397.5001698     t=   328110.0
Qu      83168 E=     -397.5001572027 steps=  489 RMS= 0.88595E-03 Markov E=    -397.5001698     t=   328111.4
Qu      83169 E=     -397.5000692593 steps=  386 RMS= 0.80671E-03 Markov E=    -397.5001572     t=   328112.4
Qu      83170 E=     -382.8747158498 steps=  854 RMS= 0.90768E-03 Markov E=    -397.5000693     t=   328115.5
Qu      83171 E=     -388.5738860432 steps=  751 RMS= 0.96672E-03 Markov E=    -397.5000693     t=   328118.1
Qu      83172 E=     -397.5001835194 steps=  509 RMS= 0.87351E-03 Markov E=    -397.5000693     t=   328119.6
Qu      83173 E=     -397.7014461963 steps=  544 RMS= 0.77878E-03 Markov E=    -397.5001835     t=   328121.2
Qu      83174 E=     -397.6962943744 steps=  523 RMS= 0.91800E-03 Markov E=    -397.7014462     t=   328122.8
Qu      83175 E=     -397.6962663402 steps=  423 RMS= 0.87701E-03 Markov E=    -397.6962944     t=   328124.0
Qu      83176 E=     -391.5932057322 steps=  750 RMS= 0.76175E-03 Markov E=    -397.6962663     t=   328126.5
Qu      83177 E=     -397.6963104573 steps=  442 RMS= 0.90591E-03 Markov E=    -397.6962663     t=   328127.7
Qu      83178 E=     -377.6339986978 steps=  840 RMS= 0.85267E-03 Markov E=    -397.6963105     t=   328130.5
WARNING - Quench   83179  did not converge
Qu      83179 E=   403259.0674587523 steps=10000 RMS= 0.34401     Markov E=    -397.6963105     t=   328174.2
Qu      83180 E=     -383.1821923541 steps=  694 RMS= 0.63310E-03 Markov E=    -397.6963105     t=   328176.5
Qu      83181 E=     -393.0222014498 steps=  472 RMS= 0.95921E-03 Markov E=    -397.6963105     t=   328177.8
Qu      83182 E=     -386.1881579870 steps=  561 RMS= 0.80714E-03 Markov E=    -393.0222014     t=   328179.6
Qu      83183 E=     -388.2005340132 steps=  530 RMS= 0.96281E-03 Markov E=    -393.0222014     t=   328181.2
Qu      83184 E=     -389.0791053941 steps=  749 RMS= 0.42196E-03 Markov E=    -388.2005340     t=   328183.7
Qu      83185 E=     -385.7535032487 steps=  659 RMS= 0.83466E-03 Markov E=    -389.0791054     t=   328186.0
Qu      83186 E=     -389.9842372063 steps=  562 RMS= 0.99502E-03 Markov E=    -389.0791054     t=   328187.8
Qu      83187 E=     -389.4742505968 steps=  454 RMS= 0.92690E-03 Markov E=    -389.9842372     t=   328189.1
Qu      83188 E=     -378.6635111125 steps=  418 RMS= 0.76182E-03 Markov E=    -389.4742506     t=   328190.2
Qu      83189 E=     -376.1952802024 steps=  451 RMS= 0.99667E-03 Markov E=    -389.4742506     t=   328191.5
Qu      83190 E=     -389.9798415889 steps=  419 RMS= 0.93844E-03 Markov E=    -389.4742506     t=   328192.6
Qu      83191 E=     -390.6136230590 steps=  864 RMS= 0.99468E-03 Markov E=    -389.9798416     t=   328195.6
Qu      83192 E=     -379.2433622796 steps=  618 RMS= 0.94703E-03 Markov E=    -390.6136231     t=   328197.6
Qu      83193 E=     -387.1962047773 steps=  813 RMS= 0.85768E-03 Markov E=    -390.6136231     t=   328200.4
Qu      83194 E=     1570.0870190999 steps=  681 RMS= 0.94229E-03 Markov E=    -390.6136231     t=   328202.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83195  did not converge
Qu      83195 E=   415575.8714033499 steps= 6791 RMS= 0.96539E-02 Markov E=    -390.6136231     t=   328232.4
Qu      83196 E=     -382.0215424909 steps=  611 RMS= 0.98123E-03 Markov E=    -390.6136231     t=   328234.3
Qu      83197 E=     -390.6136170158 steps=  376 RMS= 0.96440E-03 Markov E=    -390.6136231     t=   328235.3
Qu      83198 E=     -386.0957331305 steps=  891 RMS= 0.87867E-03 Markov E=    -390.6136170     t=   328238.5
Qu      83199 E=     -391.3160984544 steps=  794 RMS= 0.97294E-03 Markov E=    -390.6136170     t=   328241.2
Qu      83200 E=     -388.2737520130 steps=  406 RMS= 0.90254E-03 Markov E=    -391.3160985     t=   328242.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      83201 E=     -391.2248351126 steps=  546 RMS= 0.84873E-03 Markov E=    -391.3160985     t=   328244.1
Qu      83202 E=     -388.5731739153 steps=  476 RMS= 0.75166E-03 Markov E=    -391.2248351     t=   328245.4
Qu      83203 E=     -381.5354310161 steps=  866 RMS= 0.80448E-03 Markov E=    -391.2248351     t=   328248.5
Qu      83204 E=     3303.9547579092 steps=  460 RMS= 0.66848E-03 Markov E=    -391.2248351     t=   328249.7
Qu      83205 E=     -391.2333601238 steps=  564 RMS= 0.80907E-03 Markov E=    -391.2248351     t=   328251.5
Qu      83206 E=     -391.2248279933 steps=  449 RMS= 0.91250E-03 Markov E=    -391.2333601     t=   328252.7
Qu      83207 E=     -391.2248202862 steps=  558 RMS= 0.93603E-03 Markov E=    -391.2248280     t=   328254.4
Qu      83208 E=     -391.2248037724 steps=  314 RMS= 0.92318E-03 Markov E=    -391.2248203     t=   328255.2
Qu      83209 E=     -391.2248185442 steps=  305 RMS= 0.97177E-03 Markov E=    -391.2248038     t=   328255.9
Qu      83210 E=     -385.6265802907 steps=  479 RMS= 0.94610E-03 Markov E=    -391.2248185     t=   328257.3
Qu      83211 E=     -380.9101157588 steps=  707 RMS= 0.77799E-03 Markov E=    -391.2248185     t=   328259.6
Qu      83212 E=     -385.0395076525 steps=  496 RMS= 0.93475E-03 Markov E=    -391.2248185     t=   328261.1
Qu      83213 E=     -391.2248064754 steps=  800 RMS= 0.87582E-03 Markov E=    -391.2248185     t=   328263.9
Qu      83214 E=     -382.1787493414 steps=  869 RMS= 0.69045E-03 Markov E=    -391.2248065     t=   328267.0
Qu      83215 E=     3281.4284831108 steps=  800 RMS= 0.85413E-03 Markov E=    -391.2248065     t=   328269.7
Qu      83216 E=     -391.9103599639 steps=  860 RMS= 0.99754E-03 Markov E=    -391.2248065     t=   328272.7
Qu      83217 E=     -391.9257165031 steps=  486 RMS= 0.85461E-03 Markov E=    -391.9103600     t=   328274.1
Qu      83218 E=     -384.5724250851 steps=  655 RMS= 0.82705E-03 Markov E=    -391.9257165     t=   328276.2
Qu      83219 E=   147297.6388810831 steps= 4350 RMS= 0.85753E-03 Markov E=    -391.9257165     t=   328295.0
Qu      83220 E=     -383.5584790600 steps=  542 RMS= 0.91165E-03 Markov E=    -391.9257165     t=   328296.7
Qu      83221 E=     -391.9202185768 steps=  663 RMS= 0.99066E-03 Markov E=    -391.9257165     t=   328298.8
Qu      83222 E=     -391.9200205516 steps=  350 RMS= 0.77148E-03 Markov E=    -391.9202186     t=   328299.7
Qu      83223 E=     -392.1954260575 steps=  698 RMS= 0.75006E-03 Markov E=    -391.9200206     t=   328302.1
Qu      83224 E=     2109.9909554241 steps=  585 RMS= 0.99092E-03 Markov E=    -392.1954261     t=   328304.0
Qu      83225 E=     -378.0073751934 steps=  599 RMS= 0.94053E-03 Markov E=    -392.1954261     t=   328305.9
Qu      83226 E=     -392.1954010657 steps=  425 RMS= 0.98368E-03 Markov E=    -392.1954261     t=   328307.1
Qu      83227 E=     -377.6150006761 steps=  919 RMS= 0.62071E-03 Markov E=    -392.1954011     t=   328310.3
Qu      83228 E=     -383.5060655144 steps=  635 RMS= 0.84540E-03 Markov E=    -392.1954011     t=   328312.4
Qu      83229 E=     -368.2791755844 steps=  802 RMS= 0.79809E-03 Markov E=    -392.1954011     t=   328315.2
Qu      83230 E=     -392.1953146402 steps=  416 RMS= 0.90770E-03 Markov E=    -392.1954011     t=   328316.3
Qu      83231 E=     -391.9200272086 steps=  445 RMS= 0.79134E-03 Markov E=    -392.1953146     t=   328317.6
Qu      83232 E=     -392.6164066690 steps=  716 RMS= 0.94104E-03 Markov E=    -391.9200272     t=   328320.0
Qu      83233 E=     -392.6143812175 steps=  622 RMS= 0.60441E-03 Markov E=    -392.6164067     t=   328322.1
Qu      83234 E=     -392.6143827552 steps=  411 RMS= 0.82191E-03 Markov E=    -392.6143812     t=   328323.2
Qu      83235 E=     -393.1420032496 steps=  479 RMS= 0.92004E-03 Markov E=    -392.6143828     t=   328324.6
Qu      83236 E=     -393.1420081739 steps=  461 RMS= 0.93762E-03 Markov E=    -393.1420032     t=   328325.9
Qu      83237 E=     -377.2944951083 steps= 1417 RMS= 0.75920E-03 Markov E=    -393.1420082     t=   328331.3
Qu      83238 E=     -390.7896368718 steps=  419 RMS= 0.75688E-03 Markov E=    -393.1420082     t=   328332.5
Qu      83239 E=     -379.8258633198 steps=  827 RMS= 0.71053E-03 Markov E=    -390.7896369     t=   328335.4
Qu      83240 E=     -391.5593085083 steps=  638 RMS= 0.96997E-03 Markov E=    -390.7896369     t=   328337.5
Qu      83241 E=     -390.8167231624 steps=  634 RMS= 0.88359E-03 Markov E=    -391.5593085     t=   328339.6
Qu      83242 E=     -373.8437278278 steps=  662 RMS= 0.89778E-03 Markov E=    -391.5593085     t=   328341.7
Qu      83243 E=     -399.9996906440 steps=  652 RMS= 0.98144E-03 Markov E=    -391.5593085     t=   328343.8
Qu      83244 E=     -395.1885258611 steps=  678 RMS= 0.84903E-03 Markov E=    -399.9996906     t=   328346.1
Qu      83245 E=     -385.8437931636 steps=  455 RMS= 0.80887E-03 Markov E=    -399.9996906     t=   328347.4
Qu      83246 E=     -390.0858965682 steps=  889 RMS= 0.81938E-03 Markov E=    -399.9996906     t=   328350.5
Qu      83247 E=     -399.9996932080 steps=  379 RMS= 0.83475E-03 Markov E=    -399.9996906     t=   328351.5
Qu      83248 E=     -378.2537275533 steps=  859 RMS= 0.50410E-03 Markov E=    -399.9996932     t=   328354.5
Qu      83249 E=     -384.9755218746 steps=  682 RMS= 0.84398E-03 Markov E=    -399.9996932     t=   328356.7
Qu      83250 E=     -381.6270025681 steps=  772 RMS= 0.80913E-03 Markov E=    -399.9996932     t=   328359.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      83251 E=     -395.7809626857 steps=  444 RMS= 0.88486E-03 Markov E=    -399.9996932     t=   328360.5
Qu      83252 E=     -391.0786619607 steps=  750 RMS= 0.90030E-03 Markov E=    -399.9996932     t=   328363.1
Qu      83253 E=     -380.0969446740 steps=  775 RMS= 0.97037E-03 Markov E=    -399.9996932     t=   328365.7
Qu      83254 E=     -393.2364595904 steps= 1007 RMS= 0.98622E-03 Markov E=    -399.9996932     t=   328369.3
Qu      83255 E=     -384.6782398978 steps=  511 RMS= 0.99587E-03 Markov E=    -399.9996932     t=   328370.8
Qu      83256 E=     -396.0745305219 steps=  997 RMS= 0.89956E-03 Markov E=    -399.9996932     t=   328374.4
Qu      83257 E=     -386.8154044893 steps=  583 RMS= 0.98322E-03 Markov E=    -399.9996932     t=   328376.2
Qu      83258 E=     -399.9996730283 steps=  443 RMS= 0.99747E-03 Markov E=    -399.9996932     t=   328377.5
Qu      83259 E=     -399.9996517282 steps=  390 RMS= 0.92303E-03 Markov E=    -399.9996730     t=   328378.5
Qu      83260 E=     -395.9892678846 steps=  389 RMS= 0.99466E-03 Markov E=    -399.9996517     t=   328379.5
Qu      83261 E=     -399.9997051190 steps=  416 RMS= 0.82147E-03 Markov E=    -399.9996517     t=   328380.7
Qu      83262 E=     -395.7810173410 steps=  605 RMS= 0.75542E-03 Markov E=    -399.9997051     t=   328382.6
Qu      83263 E=     3270.9365347788 steps=  609 RMS= 0.97002E-03 Markov E=    -395.7810173     t=   328384.6
Qu      83264 E=     -383.7888906095 steps=  628 RMS= 0.93806E-03 Markov E=    -395.7810173     t=   328386.7
Qu      83265 E=     -370.3793111132 steps=  808 RMS= 0.77802E-03 Markov E=    -395.7810173     t=   328389.4
Qu      83266 E=     -395.1821607470 steps=  637 RMS= 0.92616E-03 Markov E=    -395.7810173     t=   328391.4
Qu      83267 E=     -395.1821669766 steps=  698 RMS= 0.95900E-03 Markov E=    -395.1821607     t=   328393.8
Qu      83268 E=     -395.1821470042 steps=  377 RMS= 0.91931E-03 Markov E=    -395.1821670     t=   328394.8
Qu      83269 E=     -387.3905818838 steps=  489 RMS= 0.85959E-03 Markov E=    -395.1821470     t=   328396.2
Qu      83270 E=     -382.2083751017 steps=  724 RMS= 0.81591E-03 Markov E=    -395.1821470     t=   328398.7
Qu      83271 E=     -388.0798372902 steps=  745 RMS= 0.81769E-03 Markov E=    -395.1821470     t=   328401.3
Qu      83272 E=     -395.1821543613 steps=  460 RMS= 0.94899E-03 Markov E=    -395.1821470     t=   328402.6
Qu      83273 E=     -379.1999809526 steps=  593 RMS= 0.73901E-03 Markov E=    -395.1821544     t=   328404.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83274  did not converge
Qu      83274 E=   419402.1088482583 steps= 6576 RMS= 0.23238E-01 Markov E=    -395.1821544     t=   328433.9
Qu      83275 E=     -381.0447744414 steps=  917 RMS= 0.90923E-03 Markov E=    -395.1821544     t=   328437.1
Qu      83276 E=     3281.1087065432 steps=  686 RMS= 0.90994E-03 Markov E=    -395.1821544     t=   328439.4
Qu      83277 E=     -390.7595476217 steps=  787 RMS= 0.95811E-03 Markov E=    -395.1821544     t=   328442.2
Qu      83278 E=     -393.0784690248 steps=  380 RMS= 0.93387E-03 Markov E=    -395.1821544     t=   328443.2
Qu      83279 E=     -395.1821576764 steps=  322 RMS= 0.96442E-03 Markov E=    -395.1821544     t=   328444.0
Qu      83280 E=     -388.0800709366 steps=  487 RMS= 0.98884E-03 Markov E=    -395.1821577     t=   328445.5
Qu      83281 E=     -385.9690862645 steps=  928 RMS= 0.63193E-03 Markov E=    -395.1821577     t=   328448.8
Qu      83282 E=     -372.8183579933 steps=  976 RMS= 0.89522E-03 Markov E=    -395.1821577     t=   328452.2
Qu      83283 E=     -389.4572215594 steps=  677 RMS= 0.87592E-03 Markov E=    -395.1821577     t=   328454.4
Qu      83284 E=   149522.3790415633 steps= 3879 RMS= 0.98894E-03 Markov E=    -395.1821577     t=   328471.5
Qu      83285 E=     -397.2624618428 steps=  383 RMS= 0.93101E-03 Markov E=    -395.1821577     t=   328472.5
Qu      83286 E=     -373.7469157537 steps=  876 RMS= 0.66636E-03 Markov E=    -397.2624618     t=   328475.4
Qu      83287 E=     -397.2624731601 steps=  339 RMS= 0.86138E-03 Markov E=    -397.2624618     t=   328476.3
Qu      83288 E=     -391.4048011713 steps=  770 RMS= 0.87446E-03 Markov E=    -397.2624732     t=   328479.0
Qu      83289 E=     -390.2478699098 steps=  570 RMS= 0.68902E-03 Markov E=    -397.2624732     t=   328480.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83290  did not converge
Qu      83290 E=     5157.4416170081 steps=  135 RMS=  22.904     Markov E=    -397.2624732     t=   328481.5
TRP   2 in SEG  1 has failed the amide bond check with angle78.816 IICD=     6
TRP  11 in SEG  1 has failed the amide bond check with angle74.056 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      83291 E=     -397.2624806737 steps=  424 RMS= 0.98685E-03 Markov E=    -397.2624732     t=   328482.7
Qu      83292 E=     -376.6916896346 steps= 1187 RMS= 0.95002E-03 Markov E=    -397.2624807     t=   328487.1
Qu      83293 E=     -393.5089942049 steps=  614 RMS= 0.98268E-03 Markov E=    -397.2624807     t=   328489.1
Qu      83294 E=     -397.2624587514 steps=  393 RMS= 0.97251E-03 Markov E=    -397.2624807     t=   328490.2
Qu      83295 E=     -397.2673590320 steps=  503 RMS= 0.94806E-03 Markov E=    -397.2624588     t=   328491.7
Qu      83296 E=     -390.2478640474 steps=  507 RMS= 0.81984E-03 Markov E=    -397.2673590     t=   328493.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83297  did not converge
Qu      83297 E=     -377.1349676545 steps=  996 RMS= 0.74386E-01 Markov E=    -397.2673590     t=   328497.0
Qu      83298 E=     -370.2026616503 steps=  735 RMS= 0.91509E-03 Markov E=    -397.2673590     t=   328499.5
Qu      83299 E=     -397.2703580013 steps=  781 RMS= 0.91222E-03 Markov E=    -397.2673590     t=   328502.2
Qu      83300 E=     -397.2624701898 steps=  584 RMS= 0.99096E-03 Markov E=    -397.2703580     t=   328504.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      83301 E=     -380.5690707409 steps=  726 RMS= 0.75598E-03 Markov E=    -397.2624702     t=   328506.6
Qu      83302 E=     -384.5323226282 steps=  556 RMS= 0.82390E-03 Markov E=    -397.2624702     t=   328508.3
Qu      83303 E=     2976.6069625625 steps=  930 RMS= 0.92075E-03 Markov E=    -397.2624702     t=   328511.8
Qu      83304 E=     -394.5614955578 steps=  438 RMS= 0.91752E-03 Markov E=    -397.2624702     t=   328513.1
Qu      83305 E=     -379.2556103376 steps= 1047 RMS= 0.94444E-03 Markov E=    -397.2624702     t=   328517.1
Qu      83306 E=     -397.2624834952 steps=  353 RMS= 0.94261E-03 Markov E=    -397.2624702     t=   328518.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83307  did not converge
Qu      83307 E=     -394.7034420531 steps=  997 RMS=  5.4433     Markov E=    -397.2624835     t=   328521.6
Qu      83308 E=     -397.2695272989 steps=  810 RMS= 0.66376E-03 Markov E=    -397.2624835     t=   328524.5
Qu      83309 E=     -379.0284851442 steps=  871 RMS= 0.98399E-03 Markov E=    -397.2695273     t=   328527.5
Qu      83310 E=     -391.9349553811 steps=  799 RMS= 0.63605E-03 Markov E=    -397.2695273     t=   328530.3
Qu      83311 E=     -397.2624990961 steps=  590 RMS= 0.81533E-03 Markov E=    -397.2695273     t=   328532.2
Qu      83312 E=     -388.3081306141 steps= 1000 RMS= 0.92850E-03 Markov E=    -397.2624991     t=   328535.9
Qu      83313 E=     -397.2625032287 steps=  516 RMS= 0.85681E-03 Markov E=    -397.2624991     t=   328537.5
Qu      83314 E=     -390.1305708972 steps=  369 RMS= 0.97544E-03 Markov E=    -397.2625032     t=   328538.5
Qu      83315 E=     -381.1158022206 steps= 1010 RMS= 0.77614E-03 Markov E=    -397.2625032     t=   328542.3
Qu      83316 E=     -397.2624686144 steps=  389 RMS= 0.99130E-03 Markov E=    -397.2625032     t=   328543.3
Qu      83317 E=     3317.7604894432 steps=  602 RMS= 0.77144E-03 Markov E=    -397.2624686     t=   328545.2
Qu      83318 E=     -397.2625812000 steps=  716 RMS= 0.94288E-03 Markov E=    -397.2624686     t=   328547.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83319  did not converge
Qu      83319 E=     -391.7868617236 steps=  995 RMS= 0.35301E-01 Markov E=    -397.2625812     t=   328551.5
Qu      83320 E=     -390.1456853619 steps=  925 RMS= 0.99517E-03 Markov E=    -397.2625812     t=   328554.8
Qu      83321 E=     -395.5483412390 steps=  820 RMS= 0.96629E-03 Markov E=    -397.2625812     t=   328557.7
Qu      83322 E=     -397.2624733755 steps=  425 RMS= 0.87797E-03 Markov E=    -397.2625812     t=   328558.9
Qu      83323 E=     -392.3062002597 steps=  668 RMS= 0.81144E-03 Markov E=    -397.2624734     t=   328561.2
Qu      83324 E=     -397.2624702976 steps=  392 RMS= 0.95829E-03 Markov E=    -397.2624734     t=   328562.2
Qu      83325 E=     -397.2647379122 steps=  495 RMS= 0.85904E-03 Markov E=    -397.2624703     t=   328563.7
Qu      83326 E=     -383.6717960901 steps=  873 RMS= 0.90314E-03 Markov E=    -397.2647379     t=   328566.7
Qu      83327 E=     -376.3350017088 steps=  566 RMS= 0.98449E-03 Markov E=    -397.2647379     t=   328568.5
Qu      83328 E=     -380.1259645566 steps=  954 RMS= 0.68398E-03 Markov E=    -397.2647379     t=   328572.0
Qu      83329 E=     -396.6046143169 steps=  388 RMS= 0.82390E-03 Markov E=    -397.2647379     t=   328573.1
Qu      83330 E=     -393.7247867649 steps=  419 RMS= 0.80918E-03 Markov E=    -397.2647379     t=   328574.2
Qu      83331 E=     -394.2948747541 steps=  477 RMS= 0.89502E-03 Markov E=    -397.2647379     t=   328575.7
Qu      83332 E=     -397.2624383335 steps=  431 RMS= 0.88913E-03 Markov E=    -397.2647379     t=   328576.9
Qu      83333 E=     -392.5225896851 steps=  631 RMS= 0.98894E-03 Markov E=    -397.2624383     t=   328579.0
Qu      83334 E=     -384.9850594438 steps=  698 RMS= 0.90482E-03 Markov E=    -397.2624383     t=   328581.5
Qu      83335 E=     -397.2624688681 steps=  364 RMS= 0.94255E-03 Markov E=    -397.2624383     t=   328582.4
Qu      83336 E=     -390.7928837840 steps=  545 RMS= 0.92157E-03 Markov E=    -397.2624689     t=   328584.1
Qu      83337 E=     -397.2656615699 steps=  604 RMS= 0.98360E-03 Markov E=    -397.2624689     t=   328586.1
Qu      83338 E=     -397.2625298208 steps=  618 RMS= 0.92835E-03 Markov E=    -397.2656616     t=   328588.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83339  did not converge
Qu      83339 E=  1030692.8066191020 steps= 9809 RMS= 0.19180E-01 Markov E=    -397.2625298     t=   328632.8
Qu      83340 E=     -393.7122146548 steps=  615 RMS= 0.94790E-03 Markov E=    -397.2625298     t=   328634.8
Qu      83341 E=     -380.2426848374 steps=  752 RMS= 0.87780E-03 Markov E=    -397.2625298     t=   328637.5
Qu      83342 E=     -379.1897630038 steps=  520 RMS= 0.89069E-03 Markov E=    -397.2625298     t=   328639.3
WARNING - Quench   83343  did not converge
Qu      83343 E=  1063629.4857116670 steps=10000 RMS=  1.8581     Markov E=    -397.2625298     t=   328694.4
Qu      83344 E=     -387.2712355785 steps=  644 RMS= 0.83989E-03 Markov E=    -397.2625298     t=   328696.8
Qu      83345 E=     -383.1935335169 steps=  772 RMS= 0.86488E-03 Markov E=    -397.2625298     t=   328699.9
Qu      83346 E=     -397.2624798279 steps=  546 RMS= 0.93499E-03 Markov E=    -397.2625298     t=   328701.9
Qu      83347 E=     -391.7875939767 steps=  674 RMS= 0.92655E-03 Markov E=    -397.2624798     t=   328704.5
Qu      83348 E=     -398.9370902937 steps=  535 RMS= 0.98033E-03 Markov E=    -397.2624798     t=   328706.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83349  did not converge
Qu      83349 E=     -384.3628528777 steps=  998 RMS= 0.74445E-02 Markov E=    -398.9370903     t=   328710.7
Qu      83350 E=     -398.9370616897 steps=  508 RMS= 0.98856E-03 Markov E=    -398.9370903     t=   328712.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      83351 E=     -394.3047141117 steps=  659 RMS= 0.88715E-03 Markov E=    -398.9370617     t=   328715.0
WARNING - Quench   83352  did not converge
Qu      83352 E=   605329.3181572956 steps=10000 RMS= 0.12132E-01 Markov E=    -398.9370617     t=   328771.0
Qu      83353 E=     2944.2427440002 steps=  830 RMS= 0.87936E-03 Markov E=    -398.9370617     t=   328774.6
Qu      83354 E=     -395.6346482863 steps=  389 RMS= 0.97457E-03 Markov E=    -398.9370617     t=   328775.7
Qu      83355 E=     -391.7787488623 steps=  703 RMS= 0.88383E-03 Markov E=    -398.9370617     t=   328778.5
Qu      83356 E=     -366.3276081860 steps=  791 RMS= 0.64443E-03 Markov E=    -398.9370617     t=   328781.7
Qu      83357 E=     -398.9370864899 steps=  398 RMS= 0.83668E-03 Markov E=    -398.9370617     t=   328782.8
Qu      83358 E=     -388.1992521666 steps=  494 RMS= 0.90018E-03 Markov E=    -398.9370865     t=   328784.5
Qu      83359 E=     -398.9377675929 steps=  718 RMS= 0.98972E-03 Markov E=    -398.9370865     t=   328787.4
Qu      83360 E=     -389.5591914129 steps=  820 RMS= 0.95902E-03 Markov E=    -398.9377676     t=   328790.9
Qu      83361 E=     -392.5276062174 steps=  719 RMS= 0.74069E-03 Markov E=    -398.9377676     t=   328793.7
Qu      83362 E=     -383.9209956196 steps=  741 RMS= 0.58579E-03 Markov E=    -398.9377676     t=   328796.7
Qu      83363 E=     -399.3471799704 steps=  665 RMS= 0.84905E-03 Markov E=    -398.9377676     t=   328799.3
Qu      83364 E=     -393.0678194527 steps=  587 RMS= 0.97782E-03 Markov E=    -399.3471800     t=   328801.5
Qu      83365 E=     -399.3471378982 steps=  575 RMS= 0.97179E-03 Markov E=    -399.3471800     t=   328803.5
Qu      83366 E=     -389.6532464353 steps=  642 RMS= 0.86191E-03 Markov E=    -399.3471379     t=   328806.0
Qu      83367 E=     -399.3471408439 steps=  416 RMS= 0.98257E-03 Markov E=    -399.3471379     t=   328807.3
Qu      83368 E=     -399.3471236247 steps=  536 RMS= 0.90136E-03 Markov E=    -399.3471408     t=   328809.2
Qu      83369 E=     -399.3541188269 steps=  824 RMS= 0.68466E-03 Markov E=    -399.3471236     t=   328812.6
Qu      83370 E=     -395.1997037151 steps=  400 RMS= 0.84219E-03 Markov E=    -399.3541188     t=   328813.9
Qu      83371 E=     -397.6317659863 steps=  570 RMS= 0.99239E-03 Markov E=    -399.3541188     t=   328815.9
Qu      83372 E=     -397.6317344109 steps=  807 RMS= 0.78393E-03 Markov E=    -397.6317660     t=   328819.4
Qu      83373 E=     -396.5336121735 steps=  522 RMS= 0.86964E-03 Markov E=    -397.6317344     t=   328821.2
Qu      83374 E=     -381.3331743368 steps=  984 RMS= 0.84536E-03 Markov E=    -396.5336122     t=   328825.4
Qu      83375 E=     -389.1356412286 steps=  544 RMS= 0.91360E-03 Markov E=    -396.5336122     t=   328827.3
Qu      83376 E=     -396.5336085373 steps=  772 RMS= 0.64093E-03 Markov E=    -396.5336122     t=   328830.5
Qu      83377 E=     -397.6318983880 steps=  545 RMS= 0.87262E-03 Markov E=    -396.5336085     t=   328832.5
Qu      83378 E=     -385.9305299100 steps=  569 RMS= 0.88658E-03 Markov E=    -397.6318984     t=   328834.5
Qu      83379 E=     2974.4291552091 steps=  663 RMS= 0.96191E-03 Markov E=    -397.6318984     t=   328837.1
Qu      83380 E=     -397.6317582112 steps=  415 RMS= 0.86394E-03 Markov E=    -397.6318984     t=   328838.4
Qu      83381 E=     -397.6317464891 steps=  633 RMS= 0.93852E-03 Markov E=    -397.6317582     t=   328840.9
Qu      83382 E=     -397.6317541076 steps=  466 RMS= 0.89188E-03 Markov E=    -397.6317465     t=   328842.4
Qu      83383 E=     -397.6317059196 steps=  470 RMS= 0.93360E-03 Markov E=    -397.6317541     t=   328843.9
Qu      83384 E=     -397.6478544714 steps=  587 RMS= 0.97809E-03 Markov E=    -397.6317059     t=   328846.1
Qu      83385 E=     -367.4880354464 steps=  882 RMS= 0.96966E-03 Markov E=    -397.6478545     t=   328849.7
Qu      83386 E=     -387.1082617269 steps=  481 RMS= 0.87369E-03 Markov E=    -397.6478545     t=   328851.2
Qu      83387 E=     -390.1712579241 steps=  491 RMS= 0.91794E-03 Markov E=    -397.6478545     t=   328852.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83388  did not converge
Qu      83388 E=   406020.5968752428 steps= 5392 RMS= 0.42686E-02 Markov E=    -397.6478545     t=   328882.1
Qu      83389 E=     -397.6317076251 steps=  533 RMS= 0.88001E-03 Markov E=    -397.6478545     t=   328883.9
Qu      83390 E=     -388.4196872461 steps=  836 RMS= 0.76038E-03 Markov E=    -397.6317076     t=   328887.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83391  did not converge
Qu      83391 E=     -385.4035195580 steps=  993 RMS=  1.2109     Markov E=    -397.6317076     t=   328891.9
Qu      83392 E=     -393.0741782143 steps=  609 RMS= 0.85438E-03 Markov E=    -397.6317076     t=   328894.2
Qu      83393 E=     -397.6317688254 steps=  569 RMS= 0.94368E-03 Markov E=    -397.6317076     t=   328896.3
Qu      83394 E=     -397.6317308383 steps=  390 RMS= 0.89296E-03 Markov E=    -397.6317688     t=   328897.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83395  did not converge
Qu      83395 E=     -389.0112538843 steps=  985 RMS= 0.13181E-01 Markov E=    -397.6317308     t=   328902.0
Qu      83396 E=     -386.2571057946 steps=  753 RMS= 0.73824E-03 Markov E=    -397.6317308     t=   328905.0
Qu      83397 E=     -387.7127447811 steps=  651 RMS= 0.90400E-03 Markov E=    -397.6317308     t=   328907.5
Qu      83398 E=     -399.3582204007 steps=  690 RMS= 0.88506E-03 Markov E=    -397.6317308     t=   328910.2
Qu      83399 E=     -398.9443782896 steps=  528 RMS= 0.88958E-03 Markov E=    -399.3582204     t=   328912.0
Qu      83400 E=     -398.9443576560 steps=  443 RMS= 0.87839E-03 Markov E=    -398.9443783     t=   328913.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      83401 E=     -379.3932460756 steps=  826 RMS= 0.95685E-03 Markov E=    -398.9443577     t=   328916.9
Qu      83402 E=     -393.3768933803 steps=  683 RMS= 0.95927E-03 Markov E=    -398.9443577     t=   328919.7
Qu      83403 E=     -399.3471591994 steps=  494 RMS= 0.90271E-03 Markov E=    -398.9443577     t=   328921.4
Qu      83404 E=     -388.0687563371 steps=  665 RMS= 0.66376E-03 Markov E=    -399.3471592     t=   328923.9
Qu      83405 E=     -400.1660791789 steps=  604 RMS= 0.99184E-03 Markov E=    -399.3471592     t=   328926.2
Qu      83406 E=     -388.1456918787 steps=  528 RMS= 0.98269E-03 Markov E=    -400.1660792     t=   328928.0
Qu      83407 E=     -382.4448697732 steps= 1351 RMS= 0.95721E-03 Markov E=    -400.1660792     t=   328934.3
Qu      83408 E=     -384.6004800364 steps=  777 RMS= 0.96253E-03 Markov E=    -400.1660792     t=   328937.4
Qu      83409 E=     -385.0548857290 steps=  859 RMS= 0.84606E-03 Markov E=    -400.1660792     t=   328941.0
Qu      83410 E=     -396.7539424014 steps=  486 RMS= 0.90550E-03 Markov E=    -400.1660792     t=   328942.6
WARNING - Quench   83411  did not converge
Qu      83411 E=   970264.0156491607 steps=10000 RMS=  8.5457     Markov E=    -400.1660792     t=   328997.5
Qu      83412 E=     -374.6951030203 steps=  989 RMS= 0.84514E-03 Markov E=    -400.1660792     t=   329001.5
Qu      83413 E=     -391.4224224341 steps=  778 RMS= 0.97060E-03 Markov E=    -400.1660792     t=   329004.7
Qu      83414 E=     -392.1295823203 steps=  798 RMS= 0.96756E-03 Markov E=    -400.1660792     t=   329007.9
Qu      83415 E=     -389.4264611296 steps=  549 RMS= 0.95986E-03 Markov E=    -400.1660792     t=   329009.9
Qu      83416 E=     -389.6184196710 steps=  470 RMS= 0.91836E-03 Markov E=    -400.1660792     t=   329011.4
Qu      83417 E=     2103.7341774689 steps=  993 RMS= 0.67630E-03 Markov E=    -400.1660792     t=   329015.7
Qu      83418 E=     -379.4412602211 steps=  685 RMS= 0.99352E-03 Markov E=    -400.1660792     t=   329018.3
Qu      83419 E=     -381.8753429686 steps=  651 RMS= 0.72679E-03 Markov E=    -400.1660792     t=   329020.8
Qu      83420 E=     -372.3482701721 steps=  876 RMS= 0.77330E-03 Markov E=    -400.1660792     t=   329024.3
Qu      83421 E=     -384.1939470334 steps=  645 RMS= 0.85435E-03 Markov E=    -400.1660792     t=   329026.6
Qu      83422 E=     -395.5160044914 steps=  454 RMS= 0.97119E-03 Markov E=    -400.1660792     t=   329028.0
Qu      83423 E=     -384.1577819073 steps=  816 RMS= 0.96103E-03 Markov E=    -400.1660792     t=   329031.4
Qu      83424 E=     -397.5118298689 steps=  868 RMS= 0.98996E-03 Markov E=    -400.1660792     t=   329034.9
Qu      83425 E=     -391.5656047438 steps=  745 RMS= 0.90134E-03 Markov E=    -400.1660792     t=   329037.9
Qu      83426 E=     -399.3652649438 steps=  718 RMS= 0.94520E-03 Markov E=    -400.1660792     t=   329040.7
Qu      83427 E=     -400.1660620161 steps=  460 RMS= 0.73053E-03 Markov E=    -400.1660792     t=   329042.2
Qu      83428 E=     -397.3264280288 steps=  803 RMS= 0.62517E-03 Markov E=    -400.1660620     t=   329045.6
Qu      83429 E=     -397.3332113212 steps=  557 RMS= 0.83490E-03 Markov E=    -400.1660620     t=   329047.5
Qu      83430 E=     2971.8555641039 steps=  618 RMS= 0.97410E-03 Markov E=    -400.1660620     t=   329049.9
WARNING - Quench   83431  did not converge
Qu      83431 E=   943547.1772343761 steps=10000 RMS=  4.9566     Markov E=    -400.1660620     t=   329103.6
Qu      83432 E=     -379.6095075751 steps=  896 RMS= 0.58898E-03 Markov E=    -400.1660620     t=   329107.3
Qu      83433 E=     -382.8836704459 steps=  590 RMS= 0.93176E-03 Markov E=    -400.1660620     t=   329109.5
Qu      83434 E=     -392.2652508317 steps=  780 RMS= 0.92155E-03 Markov E=    -400.1660620     t=   329112.7
Qu      83435 E=     -399.4311499940 steps=  780 RMS= 0.86019E-03 Markov E=    -400.1660620     t=   329116.0
Qu      83436 E=     -394.1075693409 steps=  755 RMS= 0.89065E-03 Markov E=    -400.1660620     t=   329119.0
Qu      83437 E=     -384.5281257622 steps=  955 RMS= 0.57077E-03 Markov E=    -400.1660620     t=   329123.1
Qu      83438 E=     -385.7630019605 steps= 1050 RMS= 0.82841E-03 Markov E=    -400.1660620     t=   329127.7
WARNING - Quench   83439  did not converge
Qu      83439 E=  1063633.7974583490 steps=10000 RMS= 0.49189     Markov E=    -400.1660620     t=   329181.0
Qu      83440 E=     -391.8123018026 steps=  677 RMS= 0.81132E-03 Markov E=    -400.1660620     t=   329183.7
Qu      83441 E=     -375.2927343078 steps=  996 RMS= 0.78344E-03 Markov E=    -400.1660620     t=   329187.8
Qu      83442 E=     -395.0065160015 steps=  679 RMS= 0.75365E-03 Markov E=    -400.1660620     t=   329190.4
WARNING - Quench   83443  did not converge
Qu      83443 E=  1029468.8983181260 steps=10000 RMS= 0.65422E-01 Markov E=    -400.1660620     t=   329243.8
Qu      83444 E=     -391.7713743244 steps=  807 RMS= 0.91080E-03 Markov E=    -400.1660620     t=   329247.2
Qu      83445 E=     -372.3462094100 steps=  768 RMS= 0.84240E-03 Markov E=    -400.1660620     t=   329250.2
Qu      83446 E=     -392.6260492557 steps=  555 RMS= 0.96357E-03 Markov E=    -400.1660620     t=   329252.2
Qu      83447 E=     -400.1660804937 steps=  444 RMS= 0.94955E-03 Markov E=    -400.1660620     t=   329253.6
Qu      83448 E=     -395.3211617929 steps=  979 RMS= 0.96728E-03 Markov E=    -400.1660805     t=   329257.8
Qu      83449 E=     -392.9295429728 steps=  584 RMS= 0.90486E-03 Markov E=    -400.1660805     t=   329259.9
Qu      83450 E=     -400.1660670953 steps=  367 RMS= 0.99118E-03 Markov E=    -400.1660805     t=   329260.9
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      83451 E=     -394.6426660440 steps=  950 RMS= 0.79727E-03 Markov E=    -400.1660671     t=   329264.9
Qu      83452 E=     1602.2655945440 steps=  887 RMS= 0.93160E-03 Markov E=    -400.1660671     t=   329268.6
Qu      83453 E=     -386.8165916322 steps=  617 RMS= 0.78931E-03 Markov E=    -400.1660671     t=   329270.8
Qu      83454 E=     -392.8836182488 steps=  565 RMS= 0.70389E-03 Markov E=    -400.1660671     t=   329272.8
Qu      83455 E=     -400.1660465493 steps=  378 RMS= 0.90673E-03 Markov E=    -400.1660671     t=   329273.9
Qu      83456 E=     -383.4877701266 steps=  801 RMS= 0.98598E-03 Markov E=    -400.1660465     t=   329277.2
Qu      83457 E=     -385.6154043745 steps=  666 RMS= 0.75797E-03 Markov E=    -400.1660465     t=   329279.6
Qu      83458 E=     -382.6932917973 steps=  724 RMS= 0.91857E-03 Markov E=    -400.1660465     t=   329282.5
Qu      83459 E=     -381.8065950308 steps=  559 RMS= 0.91965E-03 Markov E=    -400.1660465     t=   329284.4
Qu      83460 E=     -392.2981497207 steps=  707 RMS= 0.70370E-03 Markov E=    -400.1660465     t=   329287.2
Qu      83461 E=     -399.3471509613 steps=  588 RMS= 0.94507E-03 Markov E=    -400.1660465     t=   329289.3
Qu      83462 E=     -382.3186680782 steps=  848 RMS= 0.88204E-03 Markov E=    -400.1660465     t=   329292.7
Qu      83463 E=     -395.5158998917 steps=  423 RMS= 0.93145E-03 Markov E=    -400.1660465     t=   329294.0
Qu      83464 E=     -381.3928812093 steps=  572 RMS= 0.89944E-03 Markov E=    -400.1660465     t=   329296.0
Qu      83465 E=     -379.4717269191 steps=  658 RMS= 0.89010E-03 Markov E=    -400.1660465     t=   329298.5
Qu      83466 E=     -396.4752240607 steps=  614 RMS= 0.92219E-03 Markov E=    -400.1660465     t=   329300.8
Qu      83467 E=     -373.6876405898 steps=  642 RMS= 0.68750E-03 Markov E=    -400.1660465     t=   329303.0
Qu      83468 E=     -395.2876798204 steps=  822 RMS= 0.63386E-03 Markov E=    -400.1660465     t=   329306.4
Qu      83469 E=     -395.8086777052 steps=  746 RMS= 0.96387E-03 Markov E=    -400.1660465     t=   329309.5
Qu      83470 E=     -395.0065180799 steps=  814 RMS= 0.97972E-03 Markov E=    -400.1660465     t=   329312.9
Qu      83471 E=     -389.6481263135 steps=  448 RMS= 0.89517E-03 Markov E=    -400.1660465     t=   329314.3
Qu      83472 E=     -400.1668643506 steps=  517 RMS= 0.98705E-03 Markov E=    -400.1660465     t=   329316.1
Qu      83473 E=     -379.3937465184 steps=  661 RMS= 0.83880E-03 Markov E=    -400.1668644     t=   329318.6
Qu      83474 E=     -399.3562477517 steps=  648 RMS= 0.98144E-03 Markov E=    -400.1668644     t=   329321.1
Qu      83475 E=     -384.3772314601 steps=  739 RMS= 0.81736E-03 Markov E=    -399.3562478     t=   329324.0
Qu      83476 E=     -399.3471330519 steps=  440 RMS= 0.84315E-03 Markov E=    -399.3562478     t=   329325.4
Qu      83477 E=     -396.2191558003 steps=  912 RMS= 0.97264E-03 Markov E=    -399.3471331     t=   329329.4
Qu      83478 E=     -399.3471579061 steps=  441 RMS= 0.87337E-03 Markov E=    -399.3471331     t=   329330.8
WARNING - Quench   83479  did not converge
Qu      83479 E=   608592.4563555188 steps=10000 RMS=  35.184     Markov E=    -399.3471579     t=   329385.5
Qu      83480 E=     -399.3471848210 steps=  641 RMS= 0.61579E-03 Markov E=    -399.3471579     t=   329387.9
Qu      83481 E=     -382.0088595891 steps=  628 RMS= 0.94083E-03 Markov E=    -399.3471848     t=   329390.2
Qu      83482 E=     -392.4873012973 steps=  580 RMS= 0.98941E-03 Markov E=    -399.3471848     t=   329392.3
Qu      83483 E=     -399.3482604041 steps=  692 RMS= 0.87419E-03 Markov E=    -399.3471848     t=   329395.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83484  did not converge
Qu      83484 E=   419393.2991219682 steps= 6241 RMS= 0.37418E-02 Markov E=    -399.3482604     t=   329428.5
Qu      83485 E=     -398.9443638147 steps=  447 RMS= 0.84803E-03 Markov E=    -399.3482604     t=   329429.9
Qu      83486 E=     -389.1015450603 steps=  763 RMS= 0.94881E-03 Markov E=    -399.3482604     t=   329432.9
Qu      83487 E=     -398.9457987831 steps=  569 RMS= 0.87817E-03 Markov E=    -399.3482604     t=   329435.0
Qu      83488 E=     -398.9443481472 steps=  382 RMS= 0.91710E-03 Markov E=    -398.9457988     t=   329436.1
Qu      83489 E=     -398.9444605995 steps=  596 RMS= 0.99339E-03 Markov E=    -398.9443481     t=   329438.3
Qu      83490 E=     -399.3471788542 steps=  433 RMS= 0.90576E-03 Markov E=    -398.9444606     t=   329439.7
Qu      83491 E=     -395.1792586608 steps=  508 RMS= 0.92199E-03 Markov E=    -399.3471789     t=   329441.4
WARNING - Quench   83492  did not converge
Qu      83492 E=  1753089.3678366830 steps=10000 RMS=  6.4254     Markov E=    -399.3471789     t=   329495.6
WARNING - Quench   83493  did not converge
Qu      83493 E=  1011491.0813540760 steps=10000 RMS= 0.53141E-01 Markov E=    -399.3471789     t=   329550.0
Qu      83494 E=     -392.2674032695 steps=  466 RMS= 0.87039E-03 Markov E=    -399.3471789     t=   329551.5
Qu      83495 E=     -399.3470709772 steps=  521 RMS= 0.84990E-03 Markov E=    -399.3471789     t=   329553.3
Qu      83496 E=     -398.9443779558 steps=  454 RMS= 0.93094E-03 Markov E=    -399.3470710     t=   329554.8
Qu      83497 E=     -392.9609554377 steps=  356 RMS= 0.98444E-03 Markov E=    -399.3470710     t=   329555.8
Qu      83498 E=     -399.3471681702 steps=  579 RMS= 0.87140E-03 Markov E=    -399.3470710     t=   329557.9
Qu      83499 E=     -399.3471607128 steps=  451 RMS= 0.95562E-03 Markov E=    -399.3471682     t=   329559.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83500  did not converge
Qu      83500 E=   705829.6196483274 steps= 9383 RMS= 0.60711E-02 Markov E=    -399.3471607     t=   329609.6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      83501 E=     -388.0575907984 steps=  781 RMS= 0.89530E-03 Markov E=    -399.3471607     t=   329612.8
Qu      83502 E=     -388.3230411298 steps=  506 RMS= 0.94824E-03 Markov E=    -399.3471607     t=   329614.6
Qu      83503 E=     -399.3471732721 steps=  494 RMS= 0.97816E-03 Markov E=    -399.3471607     t=   329616.2
Qu      83504 E=     -375.5019089668 steps=  916 RMS= 0.94917E-03 Markov E=    -399.3471733     t=   329619.8
Qu      83505 E=     -380.0560559104 steps=  833 RMS= 0.79301E-03 Markov E=    -399.3471733     t=   329623.1
Qu      83506 E=     -391.7949915581 steps=  521 RMS= 0.63084E-03 Markov E=    -399.3471733     t=   329624.9
Qu      83507 E=     -392.2594242578 steps=  568 RMS= 0.93628E-03 Markov E=    -399.3471733     t=   329627.0
Qu      83508 E=     -388.0687419507 steps=  575 RMS= 0.79198E-03 Markov E=    -399.3471733     t=   329629.1
Qu      83509 E=     -389.1866756828 steps=  531 RMS= 0.88571E-03 Markov E=    -399.3471733     t=   329631.0
Qu      83510 E=     -399.3471749174 steps=  425 RMS= 0.73723E-03 Markov E=    -399.3471733     t=   329632.3
Qu      83511 E=     -396.6130780603 steps=  501 RMS= 0.93898E-03 Markov E=    -399.3471749     t=   329634.0
Qu      83512 E=     -399.3471529756 steps=  409 RMS= 0.68147E-03 Markov E=    -399.3471749     t=   329635.2
Qu      83513 E=     -392.3680759412 steps=  642 RMS= 0.86156E-03 Markov E=    -399.3471530     t=   329637.7
WARNING - Quench   83514  did not converge
Qu      83514 E=   938568.8572022762 steps=10000 RMS=  1.2271     Markov E=    -399.3471530     t=   329692.1
Qu      83515 E=     -399.3470907309 steps=  378 RMS= 0.91904E-03 Markov E=    -399.3471530     t=   329693.2
Qu      83516 E=     -399.3471420649 steps=  347 RMS= 0.86910E-03 Markov E=    -399.3470907     t=   329694.1
Qu      83517 E=     -398.7788932327 steps=  761 RMS= 0.83058E-03 Markov E=    -399.3471421     t=   329697.1
Qu      83518 E=     -399.3471412354 steps=  486 RMS= 0.95552E-03 Markov E=    -398.7788932     t=   329698.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83519  did not converge
Qu      83519 E=     -383.9732611398 steps=  996 RMS= 0.55559E-02 Markov E=    -399.3471412     t=   329703.1
Qu      83520 E=     -399.3474453993 steps=  638 RMS= 0.76132E-03 Markov E=    -399.3471412     t=   329705.5
Qu      83521 E=     -392.3680503510 steps=  513 RMS= 0.98811E-03 Markov E=    -399.3474454     t=   329707.2
Qu      83522 E=     -398.1991363348 steps=  669 RMS= 0.89517E-03 Markov E=    -399.3474454     t=   329709.8
WARNING - Quench   83523  did not converge
Qu      83523 E=   973266.2166300050 steps=10000 RMS=  1.4209     Markov E=    -398.1991363     t=   329764.4
Qu      83524 E=     -398.1960546336 steps=  421 RMS= 0.73264E-03 Markov E=    -398.1991363     t=   329765.7
Qu      83525 E=     -385.4507929514 steps=  825 RMS= 0.93592E-03 Markov E=    -398.1960546     t=   329769.2
Qu      83526 E=     2104.5985837552 steps=  923 RMS= 0.73067E-03 Markov E=    -398.1960546     t=   329773.2
Qu      83527 E=     -387.4142850445 steps=  518 RMS= 0.98665E-03 Markov E=    -398.1960546     t=   329775.0
Qu      83528 E=     -389.6826376117 steps=  906 RMS= 0.84285E-03 Markov E=    -398.1960546     t=   329778.9
Qu      83529 E=     -389.9130520831 steps=  803 RMS= 0.75917E-03 Markov E=    -398.1960546     t=   329782.2
Qu      83530 E=     -391.8552730000 steps=  695 RMS= 0.89307E-03 Markov E=    -398.1960546     t=   329784.8
Qu      83531 E=     -398.1960511280 steps=  499 RMS= 0.94930E-03 Markov E=    -398.1960546     t=   329786.5
Qu      83532 E=     -381.3289145245 steps=  794 RMS= 0.98046E-03 Markov E=    -398.1960511     t=   329789.7
Qu      83533 E=     -394.0390562519 steps=  599 RMS= 0.85905E-03 Markov E=    -398.1960511     t=   329791.9
Qu      83534 E=     2986.0066979369 steps= 1166 RMS= 0.90694E-03 Markov E=    -398.1960511     t=   329797.0
Qu      83535 E=     -398.1960326763 steps=  402 RMS= 0.64899E-03 Markov E=    -398.1960511     t=   329798.3
Qu      83536 E=     -391.8816486991 steps=  635 RMS= 0.72533E-03 Markov E=    -398.1960327     t=   329800.6
Qu      83537 E=     -398.1959958206 steps=  405 RMS= 0.92050E-03 Markov E=    -398.1960327     t=   329801.8
Qu      83538 E=     -383.5368826752 steps=  800 RMS= 0.75332E-03 Markov E=    -398.1959958     t=   329805.1
Qu      83539 E=     -398.1966303547 steps=  602 RMS= 0.94908E-03 Markov E=    -398.1959958     t=   329807.3
Qu      83540 E=     -397.9758633716 steps=  720 RMS= 0.83751E-03 Markov E=    -398.1966304     t=   329809.7
Qu      83541 E=     -398.1960119277 steps=  365 RMS= 0.94912E-03 Markov E=    -397.9758634     t=   329810.7
Qu      83542 E=     3275.7544474821 steps=  720 RMS= 0.99737E-03 Markov E=    -398.1960119     t=   329813.2
Qu      83543 E=     -391.7726817851 steps=  569 RMS= 0.84281E-03 Markov E=    -398.1960119     t=   329814.9
Qu      83544 E=     -398.2113690898 steps=  753 RMS= 0.59161E-03 Markov E=    -398.1960119     t=   329817.5
Qu      83545 E=     -374.1813149583 steps=  819 RMS= 0.59908E-03 Markov E=    -398.2113691     t=   329820.4
Qu      83546 E=     -375.7592255883 steps=  612 RMS= 0.96838E-03 Markov E=    -398.2113691     t=   329822.3
Qu      83547 E=     -398.1960461802 steps=  521 RMS= 0.87227E-03 Markov E=    -398.2113691     t=   329823.8
Qu      83548 E=     -383.5396960968 steps=  799 RMS= 0.97535E-03 Markov E=    -398.1960462     t=   329826.6
Qu      83549 E=     -393.0106173959 steps=  671 RMS= 0.81546E-03 Markov E=    -398.1960462     t=   329828.8
Qu      83550 E=     -391.1133535400 steps=  524 RMS= 0.87713E-03 Markov E=    -398.1960462     t=   329830.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench   83551  did not converge
Qu      83551 E=  1063633.7541913710 steps=10000 RMS= 0.91736     Markov E=    -398.1960462     t=   329875.8
Qu      83552 E=     -398.1960298144 steps=  492 RMS= 0.80441E-03 Markov E=    -398.1960462     t=   329877.2
Qu      83553 E=     -391.1133376165 steps=  491 RMS= 0.97462E-03 Markov E=    -398.1960298     t=   329878.6
Qu      83554 E=     -392.5119777752 steps= 1209 RMS= 0.87235E-03 Markov E=    -398.1960298     t=   329883.3
Qu      83555 E=     -398.1960245919 steps=  671 RMS= 0.98241E-03 Markov E=    -398.1960298     t=   329885.5
Qu      83556 E=     -398.1960267946 steps=  490 RMS= 0.95048E-03 Markov E=    -398.1960246     t=   329887.0
Qu      83557 E=     -389.8098326335 steps=  580 RMS= 0.85029E-03 Markov E=    -398.1960268     t=   329888.8
Qu      83558 E=     -398.1960563274 steps=  444 RMS= 0.82759E-03 Markov E=    -398.1960268     t=   329890.1
Qu      83559 E=     -387.8250223113 steps=  692 RMS= 0.64407E-03 Markov E=    -398.1960563     t=   329892.4
Qu      83560 E=     -377.3477102466 steps=  740 RMS= 0.87459E-03 Markov E=    -398.1960563     t=   329895.0
Qu      83561 E=     -397.7926188918 steps=  503 RMS= 0.94900E-03 Markov E=    -398.1960563     t=   329896.5
Qu      83562 E=     -398.2049555641 steps=  534 RMS= 0.80838E-03 Markov E=    -397.7926189     t=   329898.1
Qu      83563 E=     -398.1960560133 steps=  510 RMS= 0.93193E-03 Markov E=    -398.2049556     t=   329899.7
Qu      83564 E=     -398.2029810686 steps=  596 RMS= 0.97758E-03 Markov E=    -398.1960560     t=   329901.6
Qu      83565 E=     -398.1960154269 steps=  411 RMS= 0.83560E-03 Markov E=    -398.2029811     t=   329902.7
Qu      83566 E=     -381.4149507306 steps= 1110 RMS= 0.59178E-03 Markov E=    -398.1960154     t=   329906.9
Qu      83567 E=     -394.0390563784 steps=  430 RMS= 0.98438E-03 Markov E=    -398.1960154     t=   329908.1
Qu      83568 E=     2955.8111483785 steps=  497 RMS= 0.99203E-03 Markov E=    -398.1960154     t=   329909.6
Qu      83569 E=     -398.1960502400 steps=  458 RMS= 0.89426E-03 Markov E=    -398.1960154     t=   329910.9
Qu      83570 E=     -390.8913781773 steps=  796 RMS= 0.81333E-03 Markov E=    -398.1960502     t=   329913.8
Qu      83571 E=     -387.3248423620 steps=  656 RMS= 0.98654E-03 Markov E=    -398.1960502     t=   329916.0
Qu      83572 E=     2110.2986417285 steps=  565 RMS= 0.97676E-03 Markov E=    -398.1960502     t=   329917.8
Qu      83573 E=     -388.8975047356 steps=  677 RMS= 0.74708E-03 Markov E=    -398.1960502     t=   329920.0
Qu      83574 E=     -385.8276294625 steps=  467 RMS= 0.89307E-03 Markov E=    -398.1960502     t=   329921.3
Qu      83575 E=     -383.2106272472 steps=  748 RMS= 0.87287E-03 Markov E=    -398.1960502     t=   329923.8
Qu      83576 E=     2105.4721561369 steps=  785 RMS= 0.81430E-03 Markov E=    -398.1960502     t=   329926.5
Qu      83577 E=     -394.0895889363 steps=  857 RMS= 0.92622E-03 Markov E=    -398.1960502     t=   329929.6
WARNING - Quench   83578  did not converge
Qu      83578 E=  2424906.8373250140 steps=10000 RMS=  2.5642     Markov E=    -398.1960502     t=   329974.5
Qu      83579 E=     -397.3663493324 steps=  645 RMS= 0.90746E-03 Markov E=    -398.1960502     t=   329976.6
Qu      83580 E=     -398.1960124854 steps=  437 RMS= 0.99294E-03 Markov E=    -398.1960502     t=   329977.9
Qu      83581 E=     2107.6278937904 steps=  758 RMS= 0.66953E-03 Markov E=    -398.1960125     t=   329980.5
Qu      83582 E=     -398.1960297795 steps=  466 RMS= 0.69152E-03 Markov E=    -398.1960125     t=   329981.8
Qu      83583 E=     -398.1960307993 steps=  678 RMS= 0.91686E-03 Markov E=    -398.1960298     t=   329984.1
Qu      83584 E=     -376.5528674334 steps=  918 RMS= 0.88530E-03 Markov E=    -398.1960308     t=   329987.4
Qu      83585 E=     -382.2629243036 steps=  455 RMS= 0.95355E-03 Markov E=    -398.1960308     t=   329988.7
Qu      83586 E=     -398.1999960986 steps=  600 RMS= 0.91297E-03 Markov E=    -398.1960308     t=   329990.6
Qu      83587 E=     -391.1133651641 steps=  641 RMS= 0.74512E-03 Markov E=    -398.1999961     t=   329992.6
Qu      83588 E=     -384.2592809323 steps=  847 RMS= 0.96885E-03 Markov E=    -398.1999961     t=   329995.6
Qu      83589 E=     -390.3945212298 steps=  410 RMS= 0.93507E-03 Markov E=    -398.1999961     t=   329996.7
Qu      83590 E=     -386.8161367152 steps=  816 RMS= 0.57068E-03 Markov E=    -398.1999961     t=   329999.5
Qu      83591 E=     -382.6823864188 steps=  787 RMS= 0.67069E-03 Markov E=    -398.1999961     t=   330002.3
WARNING - Quench   83592  did not converge
Qu      83592 E=   973267.2593247036 steps=10000 RMS= 0.91253E-01 Markov E=    -398.1999961     t=   330047.6
WARNING - Quench   83593  did not converge
Qu      83593 E=  1753089.9847314160 steps=10000 RMS= 0.68654     Markov E=    -398.1999961     t=   330092.9
Qu      83594 E=     2098.4198826759 steps=  654 RMS= 0.81878E-03 Markov E=    -398.1999961     t=   330095.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83595  did not converge
Qu      83595 E=   149512.5446899001 steps= 4979 RMS= 0.24285E-02 Markov E=    -398.1999961     t=   330117.0
Qu      83596 E=     -395.5407444358 steps=  388 RMS= 0.98815E-03 Markov E=    -398.1999961     t=   330118.0
Qu      83597 E=     -377.7986452138 steps= 1133 RMS= 0.71237E-03 Markov E=    -398.1999961     t=   330122.2
Qu      83598 E=     -398.1960125941 steps=  447 RMS= 0.96342E-03 Markov E=    -398.1999961     t=   330123.4
Qu      83599 E=     -394.0403605455 steps=  676 RMS= 0.71593E-03 Markov E=    -398.1960126     t=   330125.7
Qu      83600 E=     -398.1960450770 steps=  496 RMS= 0.79072E-03 Markov E=    -398.1960126     t=   330127.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      83601 E=     -384.8631412196 steps=  582 RMS= 0.99757E-03 Markov E=    -398.1960451     t=   330129.1
Qu      83602 E=     -391.1991348739 steps=  620 RMS= 0.90949E-03 Markov E=    -398.1960451     t=   330131.1
Qu      83603 E=     -390.6343565985 steps=  519 RMS= 0.97006E-03 Markov E=    -398.1960451     t=   330132.7
Qu      83604 E=     -369.5932471005 steps=  867 RMS= 0.94744E-03 Markov E=    -398.1960451     t=   330135.6
Qu      83605 E=     -385.6278463703 steps=  744 RMS= 0.78371E-03 Markov E=    -398.1960451     t=   330138.1
Qu      83606 E=     -390.9296068171 steps=  429 RMS= 0.94711E-03 Markov E=    -398.1960451     t=   330139.3
Qu      83607 E=     -398.1982369089 steps=  695 RMS= 0.97582E-03 Markov E=    -398.1960451     t=   330141.6
Qu      83608 E=     -398.1941364372 steps=  379 RMS= 0.97384E-03 Markov E=    -398.1982369     t=   330142.6
Qu      83609 E=     -379.2756537894 steps=  759 RMS= 0.87233E-03 Markov E=    -398.1941364     t=   330145.2
Qu      83610 E=     -387.7337869004 steps=  753 RMS= 0.68667E-03 Markov E=    -398.1941364     t=   330147.9
Qu      83611 E=     -387.4424719256 steps=  564 RMS= 0.95340E-03 Markov E=    -398.1941364     t=   330149.7
WARNING - Quench   83612  did not converge
Qu      83612 E=  1799161.7063702320 steps=10000 RMS=  1.6317     Markov E=    -398.1941364     t=   330194.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83613  did not converge
Qu      83613 E=     -385.9314543266 steps=  993 RMS= 0.97037E-01 Markov E=    -398.1941364     t=   330198.4
Qu      83614 E=     -398.1941493570 steps=  356 RMS= 0.68018E-03 Markov E=    -398.1941364     t=   330199.3
Qu      83615 E=     -398.1941259980 steps=  496 RMS= 0.99427E-03 Markov E=    -398.1941494     t=   330200.8
Qu      83616 E=     -389.0935965872 steps=  780 RMS= 0.93438E-03 Markov E=    -398.1941260     t=   330203.4
Qu      83617 E=     -393.8968908229 steps=  624 RMS= 0.90656E-03 Markov E=    -398.1941260     t=   330205.5
Qu      83618 E=     -380.2440442732 steps=  758 RMS= 0.96165E-03 Markov E=    -398.1941260     t=   330208.1
Qu      83619 E=     -394.0663147545 steps=  510 RMS= 0.93545E-03 Markov E=    -398.1941260     t=   330209.6
Qu      83620 E=     -397.8589054505 steps=  392 RMS= 0.76693E-03 Markov E=    -398.1941260     t=   330210.7
Qu      83621 E=     -398.1968503895 steps=  510 RMS= 0.90327E-03 Markov E=    -398.1941260     t=   330212.2
Qu      83622 E=     -398.1968441077 steps=  446 RMS= 0.99597E-03 Markov E=    -398.1968504     t=   330213.5
Qu      83623 E=     -382.2421292326 steps=  671 RMS= 0.90769E-03 Markov E=    -398.1968441     t=   330215.6
Qu      83624 E=     -378.5970152662 steps=  808 RMS= 0.87282E-03 Markov E=    -398.1968441     t=   330218.3
Qu      83625 E=     -392.1932422446 steps= 1040 RMS= 0.88589E-03 Markov E=    -398.1968441     t=   330222.1
Qu      83626 E=     -383.4628765248 steps=  703 RMS= 0.75578E-03 Markov E=    -398.1968441     t=   330224.4
Qu      83627 E=     -384.9810635885 steps=  842 RMS= 0.99763E-03 Markov E=    -398.1968441     t=   330227.5
Qu      83628 E=     -398.1940145784 steps=  551 RMS= 0.96964E-03 Markov E=    -398.1968441     t=   330229.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83629  did not converge
Qu      83629 E=   939901.6903172535 steps= 7490 RMS= 0.17152E-01 Markov E=    -398.1940146     t=   330262.8
Qu      83630 E=     -395.9540833433 steps=  774 RMS= 0.52492E-03 Markov E=    -398.1940146     t=   330265.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83631  did not converge
Qu      83631 E=   148071.7331796959 steps=  203 RMS=  73.084     Markov E=    -395.9540833     t=   330267.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   9 in SEG  1 has failed the amide bond check with angle63.669 IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      83632 E=     -396.0750546188 steps=  430 RMS= 0.94894E-03 Markov E=    -395.9540833     t=   330268.7
Qu      83633 E=     -386.9893434877 steps=  757 RMS= 0.89473E-03 Markov E=    -396.0750546     t=   330271.3
Qu      83634 E=     -396.0750597633 steps=  451 RMS= 0.70624E-03 Markov E=    -396.0750546     t=   330272.5
Qu      83635 E=     -395.6024397039 steps=  451 RMS= 0.99702E-03 Markov E=    -396.0750598     t=   330273.8
Qu      83636 E=     -396.4138160047 steps=  517 RMS= 0.88556E-03 Markov E=    -395.6024397     t=   330275.4
Qu      83637 E=     -389.1786695617 steps=  494 RMS= 0.95888E-03 Markov E=    -396.4138160     t=   330276.9
Qu      83638 E=     -396.1308327259 steps=  528 RMS= 0.70954E-03 Markov E=    -396.4138160     t=   330278.5
Qu      83639 E=     -371.6278970597 steps=  605 RMS= 0.92441E-03 Markov E=    -396.1308327     t=   330280.4
Qu      83640 E=     -388.3799865653 steps=  575 RMS= 0.86237E-03 Markov E=    -396.1308327     t=   330282.2
Qu      83641 E=     -396.4181561640 steps=  510 RMS= 0.89136E-03 Markov E=    -396.1308327     t=   330283.7
Qu      83642 E=     -396.4138146782 steps=  486 RMS= 0.67912E-03 Markov E=    -396.4181562     t=   330285.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83643  did not converge
Qu      83643 E=     -381.7612127900 steps=  994 RMS= 0.92177E-01 Markov E=    -396.4138147     t=   330288.7
Qu      83644 E=     -367.3913131898 steps=  744 RMS= 0.99615E-03 Markov E=    -396.4138147     t=   330291.2
Qu      83645 E=     -386.7509752862 steps=  873 RMS= 0.72151E-03 Markov E=    -396.4138147     t=   330294.2
Qu      83646 E=     -381.8401243868 steps=  721 RMS= 0.77996E-03 Markov E=    -396.4138147     t=   330296.6
Qu      83647 E=     -376.4696874348 steps=  792 RMS= 0.93153E-03 Markov E=    -396.4138147     t=   330299.2
Qu      83648 E=     -394.4643518720 steps=  753 RMS= 0.94455E-03 Markov E=    -396.4138147     t=   330301.8
Qu      83649 E=     -385.5366837696 steps=  657 RMS= 0.85843E-03 Markov E=    -396.4138147     t=   330304.0
Qu      83650 E=     -377.5590006112 steps=  527 RMS= 0.78094E-03 Markov E=    -396.4138147     t=   330305.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      83651 E=     -385.8966451949 steps=  717 RMS= 0.83249E-03 Markov E=    -396.4138147     t=   330308.1
Qu      83652 E=     -396.4242260336 steps=  721 RMS= 0.95038E-03 Markov E=    -396.4138147     t=   330310.5
Qu      83653 E=     -389.0551288565 steps=  766 RMS= 0.94031E-03 Markov E=    -396.4242260     t=   330313.2
Qu      83654 E=     -387.2579395134 steps=  635 RMS= 0.81902E-03 Markov E=    -396.4242260     t=   330315.2
Qu      83655 E=     -395.7424298670 steps=  488 RMS= 0.91467E-03 Markov E=    -396.4242260     t=   330316.7
Qu      83656 E=     -387.1253997602 steps=  663 RMS= 0.91921E-03 Markov E=    -396.4242260     t=   330318.9
Qu      83657 E=     -396.4138030289 steps=  453 RMS= 0.75471E-03 Markov E=    -396.4242260     t=   330320.1
Qu      83658 E=     -393.3514227118 steps=  403 RMS= 0.71953E-03 Markov E=    -396.4138030     t=   330321.2
Qu      83659 E=     -393.7018309420 steps=  420 RMS= 0.87991E-03 Markov E=    -393.3514227     t=   330322.4
Qu      83660 E=     -393.7057935230 steps=  636 RMS= 0.82259E-03 Markov E=    -393.7018309     t=   330324.5
Qu      83661 E=     -380.6912447476 steps=  660 RMS= 0.87916E-03 Markov E=    -393.7057935     t=   330326.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83662  did not converge
Qu      83662 E=   610159.4433448660 steps= 7720 RMS= 0.93954E-02 Markov E=    -393.7057935     t=   330361.9
Qu      83663 E=     -389.1396843788 steps=  623 RMS= 0.81247E-03 Markov E=    -393.7057935     t=   330363.9
Qu      83664 E=     -385.6430035808 steps=  762 RMS= 0.97923E-03 Markov E=    -393.7057935     t=   330366.6
WARNING - Quench   83665  did not converge
Qu      83665 E=  1271705.3609484140 steps=10000 RMS=  1.4504     Markov E=    -393.7057935     t=   330412.2
Qu      83666 E=     -384.5341506467 steps=  574 RMS= 0.88975E-03 Markov E=    -393.7057935     t=   330414.0
Qu      83667 E=     -391.0945256536 steps=  623 RMS= 0.97047E-03 Markov E=    -393.7057935     t=   330416.0
Qu      83668 E=     -395.9188674178 steps=  766 RMS= 0.97232E-03 Markov E=    -391.0945257     t=   330418.8
Qu      83669 E=     -375.3380336689 steps=  913 RMS= 0.86091E-03 Markov E=    -395.9188674     t=   330421.9
Qu      83670 E=     -391.3818097610 steps=  587 RMS= 0.92523E-03 Markov E=    -395.9188674     t=   330423.8
Qu      83671 E=     -395.9189189117 steps=  469 RMS= 0.92913E-03 Markov E=    -395.9188674     t=   330425.2
Qu      83672 E=     -383.0213673048 steps=  710 RMS= 0.95496E-03 Markov E=    -395.9189189     t=   330427.6
Qu      83673 E=     -395.9189194794 steps=  441 RMS= 0.93194E-03 Markov E=    -395.9189189     t=   330428.9
Qu      83674 E=     -388.5021264708 steps=  514 RMS= 0.95478E-03 Markov E=    -395.9189195     t=   330430.5
Qu      83675 E=     -395.9189079444 steps=  857 RMS= 0.69400E-03 Markov E=    -395.9189195     t=   330433.5
Qu      83676 E=     -377.4135687730 steps=  724 RMS= 0.83625E-03 Markov E=    -395.9189079     t=   330436.1
Qu      83677 E=     -386.4981900288 steps=  721 RMS= 0.79413E-03 Markov E=    -395.9189079     t=   330438.5
Qu      83678 E=     -395.9188571508 steps=  716 RMS= 0.97970E-03 Markov E=    -395.9189079     t=   330441.0
Qu      83679 E=     -394.8452739870 steps=  688 RMS= 0.99527E-03 Markov E=    -395.9188572     t=   330443.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83680  did not converge
Qu      83680 E=     -373.3114721818 steps=  995 RMS= 0.59418E+09 Markov E=    -394.8452740     t=   330446.9
Qu      83681 E=     -394.8434989385 steps=  601 RMS= 0.89934E-03 Markov E=    -394.8452740     t=   330448.8
Qu      83682 E=     -392.8712425421 steps=  428 RMS= 0.86723E-03 Markov E=    -394.8434989     t=   330450.0
Qu      83683 E=     -394.8553788572 steps=  641 RMS= 0.77732E-03 Markov E=    -394.8434989     t=   330452.1
Qu      83684 E=     -394.8620779541 steps=  444 RMS= 0.96845E-03 Markov E=    -394.8553789     t=   330453.4
Qu      83685 E=     -394.8592937689 steps=  596 RMS= 0.81611E-03 Markov E=    -394.8620780     t=   330455.3
Qu      83686 E=     -387.3964907407 steps=  616 RMS= 0.98378E-03 Markov E=    -394.8592938     t=   330457.4
Qu      83687 E=     -388.0925423651 steps=  773 RMS= 0.85648E-03 Markov E=    -394.8592938     t=   330460.1
Qu      83688 E=     -394.8592911567 steps=  670 RMS= 0.94289E-03 Markov E=    -394.8592938     t=   330462.4
Qu      83689 E=     -396.7111286100 steps=  601 RMS= 0.98733E-03 Markov E=    -394.8592912     t=   330464.4
Qu      83690 E=     -396.7111151022 steps=  444 RMS= 0.82041E-03 Markov E=    -396.7111286     t=   330465.7
Qu      83691 E=     -396.7109660805 steps=  588 RMS= 0.81374E-03 Markov E=    -396.7111151     t=   330467.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83692  did not converge
Qu      83692 E=     -386.1969613988 steps=  995 RMS= 0.72739E-02 Markov E=    -396.7109661     t=   330471.5
Qu      83693 E=     3271.7132756740 steps=  724 RMS= 0.95041E-03 Markov E=    -396.7109661     t=   330474.0
Qu      83694 E=     -397.2319291097 steps=  449 RMS= 0.91423E-03 Markov E=    -396.7109661     t=   330475.3
Qu      83695 E=     -393.4667754998 steps=  631 RMS= 0.81326E-03 Markov E=    -397.2319291     t=   330477.3
Qu      83696 E=     -386.3965155556 steps=  672 RMS= 0.81279E-03 Markov E=    -397.2319291     t=   330479.6
Qu      83697 E=     -357.5246366126 steps=  828 RMS= 0.62791E-03 Markov E=    -397.2319291     t=   330482.4
Qu      83698 E=     -381.4763452675 steps=  816 RMS= 0.81811E-03 Markov E=    -397.2319291     t=   330485.3
Qu      83699 E=     -396.3825445743 steps=  812 RMS= 0.74927E-03 Markov E=    -397.2319291     t=   330488.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83700  did not converge
Qu      83700 E=     -387.8652047665 steps=  992 RMS= 0.85590E-02 Markov E=    -397.2319291     t=   330491.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      83701 E=     -391.3777382344 steps=  651 RMS= 0.86897E-03 Markov E=    -397.2319291     t=   330494.1
Qu      83702 E=     -396.4302106435 steps=  475 RMS= 0.99223E-03 Markov E=    -397.2319291     t=   330495.5
Qu      83703 E=     -389.6688459207 steps=  589 RMS= 0.83992E-03 Markov E=    -396.4302106     t=   330497.4
Qu      83704 E=     -385.5986084697 steps=  666 RMS= 0.92019E-03 Markov E=    -396.4302106     t=   330499.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83705  did not converge
Qu      83705 E=     -383.3214146158 steps=  977 RMS= 0.13768E-01 Markov E=    -396.4302106     t=   330503.4
Qu      83706 E=     -385.8851717755 steps=  657 RMS= 0.72120E-03 Markov E=    -396.4302106     t=   330505.6
Qu      83707 E=     3316.5403317017 steps=  833 RMS= 0.79974E-03 Markov E=    -396.4302106     t=   330508.6
Qu      83708 E=     -396.4297751971 steps=  843 RMS= 0.70558E-03 Markov E=    -396.4302106     t=   330511.7
Qu      83709 E=     -377.7312430652 steps=  698 RMS= 0.87511E-03 Markov E=    -396.4297752     t=   330514.0
Qu      83710 E=     -391.5896052425 steps=  554 RMS= 0.94855E-03 Markov E=    -396.4297752     t=   330515.8
Qu      83711 E=     -380.3723191229 steps=  983 RMS= 0.82306E-03 Markov E=    -396.4297752     t=   330519.2
Qu      83712 E=     -382.5279195486 steps=  679 RMS= 0.99343E-03 Markov E=    -396.4297752     t=   330521.4
Qu      83713 E=     -380.9342374324 steps=  738 RMS= 0.67820E-03 Markov E=    -396.4297752     t=   330523.9
Qu      83714 E=     -397.3667726760 steps=  806 RMS= 0.98984E-03 Markov E=    -396.4297752     t=   330526.7
Qu      83715 E=     -396.9151693013 steps=  577 RMS= 0.84150E-03 Markov E=    -397.3667727     t=   330528.6
Qu      83716 E=     -394.4542610549 steps=  614 RMS= 0.89997E-03 Markov E=    -396.9151693     t=   330530.6
Qu      83717 E=     -394.4542355134 steps=  670 RMS= 0.86346E-03 Markov E=    -394.4542611     t=   330532.9
Qu      83718 E=     -396.9160163231 steps=  514 RMS= 0.83145E-03 Markov E=    -394.4542355     t=   330534.4
Qu      83719 E=     -372.3120233019 steps=  811 RMS= 0.56697E-03 Markov E=    -396.9160163     t=   330537.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83720  did not converge
Qu      83720 E=     -374.5691808605 steps=  996 RMS=  10090.     Markov E=    -396.9160163     t=   330540.4
Qu      83721 E=     -377.3748221232 steps=  690 RMS= 0.77650E-03 Markov E=    -396.9160163     t=   330542.7
Qu      83722 E=     -393.7525608147 steps=  594 RMS= 0.92042E-03 Markov E=    -396.9160163     t=   330544.7
Qu      83723 E=     -386.8089172714 steps=  814 RMS= 0.71677E-03 Markov E=    -396.9160163     t=   330547.5
Qu      83724 E=     -378.2162716149 steps= 1197 RMS= 0.86618E-03 Markov E=    -396.9160163     t=   330552.0
Qu      83725 E=     -383.8501668323 steps=  660 RMS= 0.84248E-03 Markov E=    -396.9160163     t=   330554.2
Qu      83726 E=     -379.6486059472 steps=  867 RMS= 0.92973E-03 Markov E=    -396.9160163     t=   330557.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83727  did not converge
Qu      83727 E=   388124.0030187526 steps= 7707 RMS= 0.36904E-02 Markov E=    -396.9160163     t=   330591.4
Qu      83728 E=     -397.2328681733 steps=  517 RMS= 0.98723E-03 Markov E=    -396.9160163     t=   330593.0
Qu      83729 E=     -382.4507692265 steps=  750 RMS= 0.66720E-03 Markov E=    -397.2328682     t=   330595.6
Qu      83730 E=     -390.0121511521 steps=  948 RMS= 0.72722E-03 Markov E=    -397.2328682     t=   330599.1
Qu      83731 E=     -371.7584828997 steps= 1065 RMS= 0.71091E-03 Markov E=    -397.2328682     t=   330603.1
Qu      83732 E=     -397.2140347711 steps=  681 RMS= 0.92024E-03 Markov E=    -397.2328682     t=   330605.3
Qu      83733 E=     -390.9908094556 steps=  758 RMS= 0.88570E-03 Markov E=    -397.2140348     t=   330607.9
Qu      83734 E=     -385.0577945647 steps=  728 RMS= 0.89681E-03 Markov E=    -397.2140348     t=   330610.4
Qu      83735 E=     -389.4240157085 steps=  502 RMS= 0.92298E-03 Markov E=    -397.2140348     t=   330611.9
Qu      83736 E=     -375.8238505481 steps=  687 RMS= 0.87713E-03 Markov E=    -397.2140348     t=   330614.2
Qu      83737 E=     -375.6539553293 steps=  823 RMS= 0.70549E-03 Markov E=    -397.2140348     t=   330616.8
Qu      83738 E=     -376.3632287969 steps=  853 RMS= 0.64543E-03 Markov E=    -397.2140348     t=   330619.8
Qu      83739 E=     -383.7634883133 steps=  655 RMS= 0.88847E-03 Markov E=    -397.2140348     t=   330622.0
Qu      83740 E=     -389.7831073896 steps= 1095 RMS= 0.97196E-03 Markov E=    -397.2140348     t=   330626.2
Qu      83741 E=     -393.0552697318 steps=  633 RMS= 0.96965E-03 Markov E=    -397.2140348     t=   330628.2
Qu      83742 E=     -397.2320020256 steps=  809 RMS= 0.82004E-03 Markov E=    -397.2140348     t=   330631.2
Qu      83743 E=     -383.4344550275 steps=  761 RMS= 0.76850E-03 Markov E=    -397.2320020     t=   330633.9
Qu      83744 E=     -379.8308880357 steps=  681 RMS= 0.92667E-03 Markov E=    -397.2320020     t=   330636.1
Qu      83745 E=     -389.6226337064 steps=  737 RMS= 0.58778E-03 Markov E=    -397.2320020     t=   330638.7
Qu      83746 E=     -380.7999214138 steps=  883 RMS= 0.75695E-03 Markov E=    -397.2320020     t=   330641.6
Qu      83747 E=     -378.1160060481 steps=  857 RMS= 0.58423E-03 Markov E=    -397.2320020     t=   330644.6
Qu      83748 E=     -390.3876475819 steps=  499 RMS= 0.93423E-03 Markov E=    -397.2320020     t=   330646.1
Qu      83749 E=     -397.2320025621 steps=  438 RMS= 0.79143E-03 Markov E=    -397.2320020     t=   330647.4
Qu      83750 E=     -390.3876490651 steps=  516 RMS= 0.80738E-03 Markov E=    -397.2320026     t=   330648.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      83751 E=     -397.2320091236 steps=  455 RMS= 0.97883E-03 Markov E=    -397.2320026     t=   330650.2
Qu      83752 E=     -397.2320071200 steps=  818 RMS= 0.79092E-03 Markov E=    -397.2320091     t=   330653.2
Qu      83753 E=     -388.1461965584 steps=  559 RMS= 0.97187E-03 Markov E=    -397.2320071     t=   330654.9
Qu      83754 E=     -397.2392727194 steps=  483 RMS= 0.83404E-03 Markov E=    -397.2320071     t=   330656.3
Qu      83755 E=     -397.8082465927 steps=  690 RMS= 0.77580E-03 Markov E=    -397.2392727     t=   330658.6
Qu      83756 E=     -388.3645318710 steps=  708 RMS= 0.80222E-03 Markov E=    -397.8082466     t=   330661.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83757  did not converge
Qu      83757 E=     -391.8178650678 steps=  983 RMS= 0.19879     Markov E=    -397.8082466     t=   330664.9
Qu      83758 E=     -387.8667008627 steps=  800 RMS= 0.98339E-03 Markov E=    -397.8082466     t=   330667.5
Qu      83759 E=     -393.5735089174 steps=  498 RMS= 0.81342E-03 Markov E=    -397.8082466     t=   330669.0
Qu      83760 E=     -394.2732165974 steps=  413 RMS= 0.97354E-03 Markov E=    -397.8082466     t=   330670.2
Qu      83761 E=     -378.2670773242 steps=  834 RMS= 0.94951E-03 Markov E=    -397.8082466     t=   330673.1
Qu      83762 E=     -389.2322071511 steps=  775 RMS= 0.83361E-03 Markov E=    -397.8082466     t=   330675.7
WARNING - Quench   83763  did not converge
Qu      83763 E=  1266397.0449177240 steps=10000 RMS=  1.2267     Markov E=    -397.8082466     t=   330721.8
Qu      83764 E=     -387.2117752533 steps=  736 RMS= 0.77141E-03 Markov E=    -397.8082466     t=   330724.4
Qu      83765 E=     -389.6774228789 steps=  481 RMS= 0.93622E-03 Markov E=    -397.8082466     t=   330725.8
Qu      83766 E=     -397.8079217509 steps=  498 RMS= 0.79252E-03 Markov E=    -397.8082466     t=   330727.3
Qu      83767 E=     -393.5932573446 steps=  678 RMS= 0.56910E-03 Markov E=    -397.8079218     t=   330729.6
Qu      83768 E=     -394.6677887234 steps=  512 RMS= 0.95287E-03 Markov E=    -397.8079218     t=   330731.1
Qu      83769 E=     -379.8756320673 steps=  940 RMS= 0.98473E-03 Markov E=    -394.6677887     t=   330734.6
Qu      83770 E=     -397.8079008738 steps=  845 RMS= 0.56069E-03 Markov E=    -394.6677887     t=   330737.6
Qu      83771 E=     -387.3206859918 steps=  893 RMS= 0.98553E-03 Markov E=    -397.8079009     t=   330740.9
Qu      83772 E=     -397.8078726713 steps=  365 RMS= 0.98406E-03 Markov E=    -397.8079009     t=   330741.9
Qu      83773 E=     3319.7667053605 steps=  914 RMS= 0.83831E-03 Markov E=    -397.8078727     t=   330745.2
Qu      83774 E=     -390.3523354186 steps=  880 RMS= 0.99967E-03 Markov E=    -397.8078727     t=   330748.4
Qu      83775 E=     -389.4268485013 steps=  818 RMS= 0.98197E-03 Markov E=    -397.8078727     t=   330751.3
Qu      83776 E=     -397.7189288383 steps=  554 RMS= 0.64878E-03 Markov E=    -397.8078727     t=   330753.0
Qu      83777 E=     -384.6928593351 steps=  749 RMS= 0.52003E-03 Markov E=    -397.7189288     t=   330755.5
Qu      83778 E=     -397.8078780289 steps=  438 RMS= 0.82201E-03 Markov E=    -397.7189288     t=   330756.8
Qu      83779 E=     -386.9738137224 steps=  743 RMS= 0.91891E-03 Markov E=    -397.8078780     t=   330759.3
Qu      83780 E=   147306.4740066389 steps= 4627 RMS= 0.80757E-03 Markov E=    -397.8078780     t=   330784.8
Qu      83781 E=     -384.6041168344 steps=  672 RMS= 0.91998E-03 Markov E=    -397.8078780     t=   330787.5
Qu      83782 E=     -397.8078982429 steps=  563 RMS= 0.67203E-03 Markov E=    -397.8078780     t=   330789.5
Qu      83783 E=     -381.9104485109 steps=  676 RMS= 0.73139E-03 Markov E=    -397.8078982     t=   330792.2
Qu      83784 E=     -397.7707453313 steps=  802 RMS= 0.92271E-03 Markov E=    -397.8078982     t=   330795.6
Qu      83785 E=     -370.0785355642 steps=  754 RMS= 0.84967E-03 Markov E=    -397.7707453     t=   330798.8
Qu      83786 E=     -393.5733596394 steps=  484 RMS= 0.85689E-03 Markov E=    -397.7707453     t=   330800.4
Qu      83787 E=     -381.1915471497 steps=  457 RMS= 0.72385E-03 Markov E=    -393.5733596     t=   330801.9
Qu      83788 E=     -393.5734559707 steps=  497 RMS= 0.98484E-03 Markov E=    -393.5733596     t=   330803.6
Qu      83789 E=     -390.5167545003 steps=  615 RMS= 0.94057E-03 Markov E=    -393.5734560     t=   330806.0
Qu      83790 E=     -397.8079138807 steps=  607 RMS= 0.68430E-03 Markov E=    -393.5734560     t=   330808.2
Qu      83791 E=     -393.5734881534 steps=  377 RMS= 0.88070E-03 Markov E=    -397.8079139     t=   330809.3
Qu      83792 E=     -391.9792998223 steps=  730 RMS= 0.75788E-03 Markov E=    -397.8079139     t=   330812.3
Qu      83793 E=     -385.5311621840 steps= 1213 RMS= 0.59741E-03 Markov E=    -397.8079139     t=   330817.9
Qu      83794 E=     -383.1885130128 steps=  690 RMS= 0.93102E-03 Markov E=    -397.8079139     t=   330820.8
Qu      83795 E=     -397.8112112181 steps=  573 RMS= 0.88618E-03 Markov E=    -397.8079139     t=   330822.8
Qu      83796 E=     -397.8079486781 steps=  727 RMS= 0.99924E-03 Markov E=    -397.8112112     t=   330825.8
Qu      83797 E=     -379.5064877582 steps= 1292 RMS= 0.76528E-03 Markov E=    -397.8079487     t=   330831.7
Qu      83798 E=     -397.8078743123 steps=  519 RMS= 0.97572E-03 Markov E=    -397.8079487     t=   330833.5
Qu      83799 E=     -393.5735133371 steps=  491 RMS= 0.94335E-03 Markov E=    -397.8078743     t=   330835.1
Qu      83800 E=     -382.9017967241 steps=  797 RMS= 0.78636E-03 Markov E=    -393.5735133     t=   330838.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      83801 E=     -393.5734845568 steps=  475 RMS= 0.85935E-03 Markov E=    -393.5735133     t=   330840.1
Qu      83802 E=     -393.5765477862 steps=  446 RMS= 0.94271E-03 Markov E=    -393.5734846     t=   330841.5
Qu      83803 E=     -393.5756800723 steps=  488 RMS= 0.99127E-03 Markov E=    -393.5765478     t=   330843.2
Qu      83804 E=     -394.4374977409 steps=  477 RMS= 0.97531E-03 Markov E=    -393.5756801     t=   330844.8
Qu      83805 E=     -396.9500959072 steps=  716 RMS= 0.80798E-03 Markov E=    -394.4374977     t=   330847.8
Qu      83806 E=     -385.4718336161 steps=  747 RMS= 0.99575E-03 Markov E=    -396.9500959     t=   330850.8
Qu      83807 E=     -396.9500844978 steps=  381 RMS= 0.96596E-03 Markov E=    -396.9500959     t=   330852.0
WARNING - Quench   83808  did not converge
Qu      83808 E=  1753090.8665063060 steps=10000 RMS=  2.0925     Markov E=    -396.9500845     t=   330907.5
Qu      83809 E=     -385.1542575815 steps=  710 RMS= 0.94815E-03 Markov E=    -396.9500845     t=   330910.3
Qu      83810 E=     -388.0551623146 steps=  430 RMS= 0.90997E-03 Markov E=    -396.9500845     t=   330911.6
Qu      83811 E=     -389.5466714879 steps=  614 RMS= 0.87673E-03 Markov E=    -396.9500845     t=   330913.9
WARNING - Quench   83812  did not converge
Qu      83812 E=   943538.6447223595 steps=10000 RMS=  3.0129     Markov E=    -396.9500845     t=   330969.4
Qu      83813 E=     -396.9500823406 steps=  498 RMS= 0.93501E-03 Markov E=    -396.9500845     t=   330971.1
Qu      83814 E=     -396.9500910060 steps=  423 RMS= 0.92299E-03 Markov E=    -396.9500823     t=   330972.5
Qu      83815 E=     2116.3251509750 steps=  546 RMS= 0.90605E-03 Markov E=    -396.9500910     t=   330974.5
Qu      83816 E=     -386.0760954080 steps=  675 RMS= 0.76789E-03 Markov E=    -396.9500910     t=   330977.2
Qu      83817 E=     -394.8891129672 steps=  608 RMS= 0.96297E-03 Markov E=    -396.9500910     t=   330979.5
Qu      83818 E=     -388.5863953430 steps=  819 RMS= 0.77601E-03 Markov E=    -396.9500910     t=   330983.0
Qu      83819 E=     -385.2672658349 steps=  760 RMS= 0.91016E-03 Markov E=    -396.9500910     t=   330986.1
Qu      83820 E=     -377.7179395082 steps=  751 RMS= 0.97772E-03 Markov E=    -396.9500910     t=   330989.1
Qu      83821 E=     -386.0877996352 steps=  452 RMS= 0.77343E-03 Markov E=    -396.9500910     t=   330990.5
Qu      83822 E=     -387.1787928588 steps=  526 RMS= 0.92013E-03 Markov E=    -396.9500910     t=   330992.4
Qu      83823 E=     -384.2350535792 steps= 1026 RMS= 0.95335E-03 Markov E=    -396.9500910     t=   330997.0
Qu      83824 E=     -396.9500875524 steps=  539 RMS= 0.96034E-03 Markov E=    -396.9500910     t=   330998.9
Qu      83825 E=     -388.8630899002 steps= 1035 RMS= 0.94151E-03 Markov E=    -396.9500876     t=   331003.5
Qu      83826 E=     -393.0077752468 steps=  819 RMS= 0.90473E-03 Markov E=    -396.9500876     t=   331007.0
Qu      83827 E=     -391.8212269193 steps=  383 RMS= 0.90592E-03 Markov E=    -396.9500876     t=   331008.1
Qu      83828 E=     -396.9616535322 steps=  629 RMS= 0.95105E-03 Markov E=    -396.9500876     t=   331010.5
Qu      83829 E=     -389.3154144263 steps= 1180 RMS= 0.96735E-03 Markov E=    -396.9616535     t=   331015.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83830  did not converge
Qu      83830 E=     -375.3759074117 steps=  998 RMS=  277.19     Markov E=    -396.9616535     t=   331020.0
Qu      83831 E=     -380.3320740613 steps=  703 RMS= 0.98426E-03 Markov E=    -396.9616535     t=   331022.9
Qu      83832 E=     -396.9501069344 steps=  552 RMS= 0.93288E-03 Markov E=    -396.9616535     t=   331024.9
Qu      83833 E=     -385.5937020877 steps=  789 RMS= 0.97780E-03 Markov E=    -396.9501069     t=   331028.1
Qu      83834 E=     2095.7404416619 steps=  710 RMS= 0.96900E-03 Markov E=    -396.9501069     t=   331031.0
Qu      83835 E=     -391.8212267467 steps=  420 RMS= 0.86845E-03 Markov E=    -396.9501069     t=   331032.3
Qu      83836 E=     -394.9013606733 steps=  565 RMS= 0.84640E-03 Markov E=    -396.9501069     t=   331034.4
Qu      83837 E=     -390.0761982181 steps=  673 RMS= 0.92808E-03 Markov E=    -396.9501069     t=   331037.0
Qu      83838 E=     -396.9286755518 steps=  853 RMS= 0.78900E-03 Markov E=    -396.9501069     t=   331040.5
Qu      83839 E=     -392.1656503181 steps=  663 RMS= 0.97174E-03 Markov E=    -396.9286756     t=   331043.1
Qu      83840 E=     -390.0319130032 steps=  599 RMS= 0.99154E-03 Markov E=    -396.9286756     t=   331045.3
Qu      83841 E=     -385.3775659245 steps=  663 RMS= 0.90042E-03 Markov E=    -396.9286756     t=   331047.8
Qu      83842 E=     -395.2180782775 steps=  561 RMS= 0.99763E-03 Markov E=    -396.9286756     t=   331049.8
Qu      83843 E=     -373.2333942029 steps=  816 RMS= 0.92890E-03 Markov E=    -396.9286756     t=   331053.2
Qu      83844 E=     -388.8339823018 steps=  616 RMS= 0.99088E-03 Markov E=    -396.9286756     t=   331055.5
Qu      83845 E=     -390.7365386838 steps=  625 RMS= 0.85882E-03 Markov E=    -396.9286756     t=   331057.9
Qu      83846 E=     -396.8480862455 steps=  598 RMS= 0.93685E-03 Markov E=    -396.9286756     t=   331060.1
WARNING - Quench   83847  did not converge
Qu      83847 E=  1753089.5690445350 steps=10000 RMS= 0.81953     Markov E=    -396.8480862     t=   331116.9
Qu      83848 E=     -392.5879231733 steps=  575 RMS= 0.88429E-03 Markov E=    -396.8480862     t=   331118.9
Qu      83849 E=     -396.9500939946 steps=  736 RMS= 0.54892E-03 Markov E=    -396.8480862     t=   331121.9
Qu      83850 E=     -376.7235746411 steps=  853 RMS= 0.82071E-03 Markov E=    -396.9500940     t=   331125.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      83851 E=     -382.0672909098 steps=  721 RMS= 0.90491E-03 Markov E=    -396.9500940     t=   331128.6
Qu      83852 E=     -396.9500581014 steps=  419 RMS= 0.87368E-03 Markov E=    -396.9500940     t=   331129.9
Qu      83853 E=     -396.9375546111 steps=  576 RMS= 0.95307E-03 Markov E=    -396.9500581     t=   331132.0
Qu      83854 E=     -379.7749442069 steps=  666 RMS= 0.85455E-03 Markov E=    -396.9375546     t=   331134.6
Qu      83855 E=     -396.9320547977 steps=  502 RMS= 0.99442E-03 Markov E=    -396.9375546     t=   331136.3
Qu      83856 E=     -396.9319991597 steps=  409 RMS= 0.96639E-03 Markov E=    -396.9320548     t=   331137.6
Qu      83857 E=     -396.9372622162 steps=  594 RMS= 0.94486E-03 Markov E=    -396.9319992     t=   331139.9
Qu      83858 E=     -396.9320243081 steps=  367 RMS= 0.92723E-03 Markov E=    -396.9372622     t=   331140.9
Qu      83859 E=     -393.2809968070 steps=  466 RMS= 0.78036E-03 Markov E=    -396.9320243     t=   331142.5
Qu      83860 E=     -392.2099128556 steps=  762 RMS= 0.94987E-03 Markov E=    -396.9320243     t=   331145.7
Qu      83861 E=     -376.5478423232 steps=  796 RMS= 0.92997E-03 Markov E=    -396.9320243     t=   331149.0
Qu      83862 E=     -397.8773715902 steps=  734 RMS= 0.56573E-03 Markov E=    -396.9320243     t=   331152.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83863  did not converge
Qu      83863 E=   388115.6692971279 steps= 7971 RMS= 0.16479E-01 Markov E=    -397.8773716     t=   331196.2
Qu      83864 E=     -397.8831143480 steps=  554 RMS= 0.93392E-03 Markov E=    -397.8773716     t=   331198.2
Qu      83865 E=     -397.4979184417 steps=  425 RMS= 0.68867E-03 Markov E=    -397.8831143     t=   331199.5
Qu      83866 E=     -390.1271043634 steps=  637 RMS= 0.76370E-03 Markov E=    -397.4979184     t=   331202.0
Qu      83867 E=     -391.4888573524 steps=  723 RMS= 0.85775E-03 Markov E=    -397.4979184     t=   331204.9
Qu      83868 E=     -397.4979079029 steps=  541 RMS= 0.94493E-03 Markov E=    -397.4979184     t=   331206.9
Qu      83869 E=     -389.3131691530 steps=  737 RMS= 0.98487E-03 Markov E=    -397.4979079     t=   331209.9
Qu      83870 E=     -375.4926665043 steps=  642 RMS= 0.90163E-03 Markov E=    -397.4979079     t=   331212.3
Qu      83871 E=     -397.4978680437 steps=  575 RMS= 0.86601E-03 Markov E=    -397.4979079     t=   331214.5
Qu      83872 E=     -397.8794531165 steps=  755 RMS= 0.86242E-03 Markov E=    -397.4978680     t=   331217.6
Qu      83873 E=     -397.8764942815 steps=  433 RMS= 0.85626E-03 Markov E=    -397.8794531     t=   331219.0
Qu      83874 E=     -385.4538539058 steps=  733 RMS= 0.91652E-03 Markov E=    -397.8764943     t=   331221.8
Qu      83875 E=     -397.8764912678 steps=  623 RMS= 0.97328E-03 Markov E=    -397.8764943     t=   331224.2
Qu      83876 E=     -397.8764818937 steps=  558 RMS= 0.99152E-03 Markov E=    -397.8764913     t=   331226.2
Qu      83877 E=     -398.9644704805 steps=  470 RMS= 0.97013E-03 Markov E=    -397.8764819     t=   331227.7
Qu      83878 E=     -394.3050010568 steps=  767 RMS= 0.93828E-03 Markov E=    -398.9644705     t=   331230.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83879  did not converge
Qu      83879 E=  1063631.7466516930 steps= 6602 RMS= 0.10335E-01 Markov E=    -398.9644705     t=   331267.9
Qu      83880 E=     -379.1446840803 steps=  629 RMS= 0.91816E-03 Markov E=    -398.9644705     t=   331270.2
Qu      83881 E=     -388.2372038213 steps=  641 RMS= 0.95477E-03 Markov E=    -398.9644705     t=   331272.7
Qu      83882 E=     -396.8015829338 steps=  434 RMS= 0.85792E-03 Markov E=    -398.9644705     t=   331274.0
Qu      83883 E=     -370.1025881750 steps=  940 RMS= 0.44831E-03 Markov E=    -398.9644705     t=   331278.0
Qu      83884 E=     -385.8040411667 steps=  958 RMS= 0.83956E-03 Markov E=    -398.9644705     t=   331282.2
Qu      83885 E=     -398.5817049973 steps=  493 RMS= 0.93202E-03 Markov E=    -398.9644705     t=   331283.9
Qu      83886 E=     -375.3659113299 steps=  697 RMS= 0.90106E-03 Markov E=    -398.5817050     t=   331286.6
Qu      83887 E=     -391.9369644534 steps=  438 RMS= 0.96770E-03 Markov E=    -398.5817050     t=   331288.0
Qu      83888 E=     -393.4986922469 steps=  837 RMS= 0.65283E-03 Markov E=    -398.5817050     t=   331291.5
Qu      83889 E=     -391.9237439793 steps=  617 RMS= 0.92763E-03 Markov E=    -398.5817050     t=   331293.9
Qu      83890 E=     -379.9304316582 steps=  697 RMS= 0.79090E-03 Markov E=    -398.5817050     t=   331296.8
Qu      83891 E=     -397.5356153942 steps=  588 RMS= 0.99024E-03 Markov E=    -398.5817050     t=   331298.9
Qu      83892 E=     -380.1669902841 steps=  787 RMS= 0.84214E-03 Markov E=    -397.5356154     t=   331302.1
Qu      83893 E=     -390.6169755827 steps=  708 RMS= 0.68813E-03 Markov E=    -397.5356154     t=   331304.9
Qu      83894 E=     -397.5356097517 steps=  485 RMS= 0.81374E-03 Markov E=    -397.5356154     t=   331306.6
Qu      83895 E=     3268.3761692744 steps=  799 RMS= 0.69577E-03 Markov E=    -397.5356098     t=   331310.0
Qu      83896 E=     -378.7140555113 steps=  744 RMS= 0.98838E-03 Markov E=    -397.5356098     t=   331313.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83897  did not converge
Qu      83897 E=  1063627.7609761590 steps= 6242 RMS= 0.20093E-01 Markov E=    -397.5356098     t=   331348.2
Qu      83898 E=     -387.4711675383 steps=  633 RMS= 0.95178E-03 Markov E=    -397.5356098     t=   331350.7
Qu      83899 E=     -397.5364388334 steps=  710 RMS= 0.80000E-03 Markov E=    -397.5356098     t=   331353.5
Qu      83900 E=     -397.5356052926 steps=  422 RMS= 0.85587E-03 Markov E=    -397.5364388     t=   331354.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      83901 E=     -391.2161275923 steps=  690 RMS= 0.92342E-03 Markov E=    -397.5356053     t=   331357.6
Qu      83902 E=     -384.8960076557 steps=  856 RMS= 0.56455E-03 Markov E=    -397.5356053     t=   331361.2
Qu      83903 E=     1568.5680494301 steps=  877 RMS= 0.50829E-03 Markov E=    -397.5356053     t=   331364.9
Qu      83904 E=     -377.2102487302 steps=  990 RMS= 0.77129E-03 Markov E=    -397.5356053     t=   331369.3
Qu      83905 E=     1594.2825993715 steps=  614 RMS= 0.71927E-03 Markov E=    -397.5356053     t=   331371.7
Qu      83906 E=     -397.5355925169 steps=  368 RMS= 0.98907E-03 Markov E=    -397.5356053     t=   331372.8
Qu      83907 E=     -386.8616671463 steps=  823 RMS= 0.96415E-03 Markov E=    -397.5355925     t=   331376.4
Qu      83908 E=     -397.5356033113 steps=  693 RMS= 0.78185E-03 Markov E=    -397.5355925     t=   331379.2
Qu      83909 E=     -397.5356155035 steps=  397 RMS= 0.76730E-03 Markov E=    -397.5356033     t=   331380.4
Qu      83910 E=     -395.2625462490 steps=  545 RMS= 0.77336E-03 Markov E=    -397.5356155     t=   331382.4
WARNING - Quench   83911  did not converge
Qu      83911 E=   388122.1374480391 steps=10000 RMS=  2.7173     Markov E=    -397.5356155     t=   331437.8
Qu      83912 E=     -383.6870070910 steps=  745 RMS= 0.97983E-03 Markov E=    -397.5356155     t=   331441.0
Qu      83913 E=     -387.6434683964 steps=  544 RMS= 0.93055E-03 Markov E=    -397.5356155     t=   331443.0
Qu      83914 E=     -393.2351549389 steps=  456 RMS= 0.98254E-03 Markov E=    -397.5356155     t=   331444.5
Qu      83915 E=     -398.9590569172 steps=  449 RMS= 0.99766E-03 Markov E=    -397.5356155     t=   331445.9
Qu      83916 E=     -389.0920381230 steps=  556 RMS= 0.95984E-03 Markov E=    -398.9590569     t=   331448.0
Qu      83917 E=     -374.8394924334 steps=  387 RMS= 0.94057E-03 Markov E=    -398.9590569     t=   331449.1
Qu      83918 E=     -390.6169296252 steps=  516 RMS= 0.93468E-03 Markov E=    -398.9590569     t=   331451.0
Qu      83919 E=     -394.3032374530 steps=  696 RMS= 0.86698E-03 Markov E=    -398.9590569     t=   331453.8
Qu      83920 E=     -398.9590798353 steps=  364 RMS= 0.86738E-03 Markov E=    -398.9590569     t=   331454.8
Qu      83921 E=     -398.9792122134 steps=  586 RMS= 0.81782E-03 Markov E=    -398.9590798     t=   331457.0
Qu      83922 E=     -376.5598132207 steps=  597 RMS= 0.91200E-03 Markov E=    -398.9792122     t=   331459.4
WARNING - Quench   83923  did not converge
Qu      83923 E=  1010935.0967775800 steps=10000 RMS= 0.63869     Markov E=    -398.9792122     t=   331516.2
Qu      83924 E=     -380.5161422598 steps=  446 RMS= 0.95481E-03 Markov E=    -398.9792122     t=   331517.6
Qu      83925 E=     -398.5831149382 steps=  497 RMS= 0.79262E-03 Markov E=    -398.9792122     t=   331519.3
Qu      83926 E=     -391.8260318828 steps= 1149 RMS= 0.97021E-03 Markov E=    -398.5831149     t=   331524.4
Qu      83927 E=     -397.4299315381 steps=  777 RMS= 0.70845E-03 Markov E=    -398.5831149     t=   331527.6
Qu      83928 E=     -397.4298202273 steps=  375 RMS= 0.84082E-03 Markov E=    -397.4299315     t=   331528.7
Qu      83929 E=     -397.4299252793 steps=  391 RMS= 0.91983E-03 Markov E=    -397.4298202     t=   331529.9
Qu      83930 E=     -386.1428256395 steps=  603 RMS= 0.93569E-03 Markov E=    -397.4299253     t=   331532.1
Qu      83931 E=     -397.8058001738 steps=  401 RMS= 0.89589E-03 Markov E=    -397.4299253     t=   331533.4
Qu      83932 E=     -394.0246984308 steps=  418 RMS= 0.92642E-03 Markov E=    -397.8058002     t=   331534.6
Qu      83933 E=     -397.4137767965 steps=  497 RMS= 0.98920E-03 Markov E=    -397.8058002     t=   331536.4
Qu      83934 E=     -384.9119425571 steps=  646 RMS= 0.82022E-03 Markov E=    -397.4137768     t=   331539.0
Qu      83935 E=     -397.8057906306 steps=  762 RMS= 0.92962E-03 Markov E=    -397.4137768     t=   331542.2
Qu      83936 E=     -388.9081200799 steps=  729 RMS= 0.80160E-03 Markov E=    -397.8057906     t=   331545.3
Qu      83937 E=     -386.4219764006 steps=  752 RMS= 0.86981E-03 Markov E=    -397.8057906     t=   331548.4
Qu      83938 E=     -382.5103614858 steps=  591 RMS= 0.93942E-03 Markov E=    -397.8057906     t=   331550.6
Qu      83939 E=     -397.8078870787 steps=  681 RMS= 0.89804E-03 Markov E=    -397.8057906     t=   331553.4
WARNING - Quench   83940  did not converge
Qu      83940 E=   388115.7460012370 steps=10000 RMS= 0.68089E-01 Markov E=    -397.8078871     t=   331608.5
WARNING - Quench   83941  did not converge
Qu      83941 E=  1063425.2865881070 steps=10000 RMS= 0.26085     Markov E=    -397.8078871     t=   331665.2
Qu      83942 E=     -388.6188909453 steps=  693 RMS= 0.69144E-03 Markov E=    -397.8078871     t=   331668.0
WARNING - Quench   83943  did not converge
Qu      83943 E=   943536.5594763766 steps=10000 RMS=  1.2418     Markov E=    -397.8078871     t=   331723.9
Qu      83944 E=     -397.8078862326 steps=  458 RMS= 0.93062E-03 Markov E=    -397.8078871     t=   331725.4
Qu      83945 E=     -397.8078788495 steps=  397 RMS= 0.95005E-03 Markov E=    -397.8078862     t=   331726.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83946  did not converge
Qu      83946 E=     -376.0452952365 steps=  989 RMS= 0.80145E-02 Markov E=    -397.8078788     t=   331731.1
Qu      83947 E=     -385.6850604289 steps=  829 RMS= 0.61067E-03 Markov E=    -397.8078788     t=   331734.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83948  did not converge
Qu      83948 E=   419394.4684327428 steps= 4667 RMS= 0.38575E-02 Markov E=    -397.8078788     t=   331760.8
Qu      83949 E=     -389.7407926459 steps=  561 RMS= 0.96173E-03 Markov E=    -397.8078788     t=   331762.8
Qu      83950 E=     -397.8078665012 steps=  471 RMS= 0.98129E-03 Markov E=    -397.8078788     t=   331764.4
newres> Moving current best minimum to position      9 in the AVOID list E=    -403.8225041    
newres> Energy has not improved since step    78949 - perturbing
newres> Reseeding via a short high temperature MD run
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      83951 E=     -397.4679290655 steps=  421 RMS= 0.84584E-03 Markov E=    -397.8078662     t=   331767.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83952  did not converge
Qu      83952 E=     -387.9839112337 steps=  987 RMS= 0.45953E-01 Markov E=    -397.4679291     t=   331771.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83953  did not converge
Qu      83953 E=   561707.7080505867 steps= 5530 RMS= 0.59673E-02 Markov E=    -397.4679291     t=   331802.3
Qu      83954 E=     3316.4632333726 steps= 1132 RMS= 0.90438E-03 Markov E=    -397.4679291     t=   331807.4
Qu      83955 E=     -397.4683583053 steps=  582 RMS= 0.71989E-03 Markov E=    -397.4679291     t=   331809.5
Qu      83956 E=     -386.6724204815 steps=  795 RMS= 0.97897E-03 Markov E=    -397.4683583     t=   331812.7
Qu      83957 E=     -397.4770583283 steps=  639 RMS= 0.98558E-03 Markov E=    -397.4683583     t=   331815.2
Qu      83958 E=     -397.4679393606 steps=  452 RMS= 0.99972E-03 Markov E=    -397.4770583     t=   331816.7
Qu      83959 E=     -396.9624044514 steps=  538 RMS= 0.84696E-03 Markov E=    -397.4679394     t=   331818.7
Qu      83960 E=     -375.9740738995 steps=  898 RMS= 0.91451E-03 Markov E=    -396.9624045     t=   331822.5
Qu      83961 E=     -396.9623880908 steps=  403 RMS= 0.99950E-03 Markov E=    -396.9624045     t=   331823.7
Qu      83962 E=     -397.4678871313 steps=  373 RMS= 0.98678E-03 Markov E=    -396.9623881     t=   331824.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83963  did not converge
Qu      83963 E=     2092.2797219534 steps=  993 RMS= 0.36300E-02 Markov E=    -397.4678871     t=   331829.3
Qu      83964 E=     -382.2224748725 steps=  849 RMS= 0.86321E-03 Markov E=    -397.4678871     t=   331832.9
Qu      83965 E=     -387.1701406874 steps=  941 RMS= 0.88599E-03 Markov E=    -397.4678871     t=   331837.0
Qu      83966 E=     -392.5453316354 steps=  816 RMS= 0.78018E-03 Markov E=    -397.4678871     t=   331840.5
Qu      83967 E=     -394.9453114954 steps=  422 RMS= 0.99780E-03 Markov E=    -397.4678871     t=   331841.8
Qu      83968 E=     -397.4679037446 steps=  340 RMS= 0.96621E-03 Markov E=    -397.4678871     t=   331842.8
Qu      83969 E=     -397.4681120298 steps=  588 RMS= 0.78071E-03 Markov E=    -397.4679037     t=   331844.9
Qu      83970 E=     -385.7388662409 steps=  796 RMS= 0.86487E-03 Markov E=    -397.4681120     t=   331848.2
Qu      83971 E=     -391.6274718779 steps=  879 RMS= 0.86355E-03 Markov E=    -397.4681120     t=   331852.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83972  did not converge
Qu      83972 E=   419394.6774405427 steps= 6817 RMS= 0.30936E-02 Markov E=    -397.4681120     t=   331889.7
Qu      83973 E=     -397.4756425336 steps=  676 RMS= 0.81215E-03 Markov E=    -397.4681120     t=   331892.4
Qu      83974 E=     -397.4679375129 steps=  434 RMS= 0.85704E-03 Markov E=    -397.4756425     t=   331893.8
Qu      83975 E=     -384.5941856635 steps=  699 RMS= 0.61368E-03 Markov E=    -397.4679375     t=   331896.6
Qu      83976 E=     -390.0600318528 steps=  789 RMS= 0.66758E-03 Markov E=    -397.4679375     t=   331899.8
Qu      83977 E=     -397.8058089919 steps=  460 RMS= 0.71638E-03 Markov E=    -397.4679375     t=   331901.3
Qu      83978 E=     -397.7996749226 steps=  920 RMS= 0.99420E-03 Markov E=    -397.8058090     t=   331905.2
Qu      83979 E=     -393.9383901609 steps=  491 RMS= 0.88528E-03 Markov E=    -397.7996749     t=   331906.9
Qu      83980 E=     -386.7760840933 steps=  461 RMS= 0.83136E-03 Markov E=    -397.7996749     t=   331908.4
Qu      83981 E=     -397.8081309721 steps=  501 RMS= 0.91583E-03 Markov E=    -397.7996749     t=   331910.1
Qu      83982 E=     2985.8653839324 steps=  679 RMS= 0.99941E-03 Markov E=    -397.8081310     t=   331912.7
Qu      83983 E=     3326.9153854351 steps=  698 RMS= 0.86551E-03 Markov E=    -397.8081310     t=   331915.5
Qu      83984 E=     -389.9051019905 steps=  796 RMS= 0.92939E-03 Markov E=    -397.8081310     t=   331918.8
Qu      83985 E=     -397.8057737622 steps=  395 RMS= 0.83826E-03 Markov E=    -397.8081310     t=   331920.0
Qu      83986 E=     -374.7500399939 steps=  605 RMS= 0.80936E-03 Markov E=    -397.8057738     t=   331922.2
Qu      83987 E=     -380.2877540127 steps=  832 RMS= 0.98716E-03 Markov E=    -397.8057738     t=   331925.7
Qu      83988 E=     -397.8058145558 steps=  452 RMS= 0.92781E-03 Markov E=    -397.8057738     t=   331927.1
Qu      83989 E=     -380.7800076180 steps=  520 RMS= 0.86820E-03 Markov E=    -397.8058146     t=   331928.9
Qu      83990 E=     -386.6661984544 steps=  802 RMS= 0.74109E-03 Markov E=    -397.8058146     t=   331932.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83991  did not converge
Qu      83991 E=   148690.4465474052 steps= 4556 RMS= 0.27976E-02 Markov E=    -397.8058146     t=   331958.0
Qu      83992 E=     -391.2464556064 steps=  654 RMS= 0.98211E-03 Markov E=    -397.8058146     t=   331960.6
WARNING - Quench   83993  did not converge
Qu      83993 E=   973540.8088035465 steps=10000 RMS=  1.1722     Markov E=    -397.8058146     t=   332015.4
Qu      83994 E=     -397.5920569522 steps=  707 RMS= 0.68636E-03 Markov E=    -397.8058146     t=   332018.2
Qu      83995 E=     -376.9938273057 steps=  800 RMS= 0.94063E-03 Markov E=    -397.5920570     t=   332021.3
Qu      83996 E=     1591.1015954816 steps=  607 RMS= 0.97655E-03 Markov E=    -397.5920570     t=   332023.6
Qu      83997 E=     -397.4299328453 steps=  516 RMS= 0.94780E-03 Markov E=    -397.5920570     t=   332025.4
Qu      83998 E=     -387.3802923437 steps=  742 RMS= 0.84130E-03 Markov E=    -397.4299328     t=   332028.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   83999  did not converge
Qu      83999 E=   604846.5508614355 steps= 8266 RMS= 0.61571E-02 Markov E=    -397.4299328     t=   332074.3
Qu      84000 E=     -384.7700582419 steps= 1040 RMS= 0.95544E-03 Markov E=    -397.4299328     t=   332079.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      84001 E=     -397.4299064881 steps=  422 RMS= 0.92425E-03 Markov E=    -397.4299328     t=   332080.5
Qu      84002 E=     -382.9289215609 steps=  557 RMS= 0.99185E-03 Markov E=    -397.4299065     t=   332082.4
Qu      84003 E=     -384.1962903961 steps=  691 RMS= 0.92023E-03 Markov E=    -397.4299065     t=   332085.1
Qu      84004 E=     -388.3646653705 steps=  735 RMS= 0.78456E-03 Markov E=    -397.4299065     t=   332088.1
Qu      84005 E=     -390.4290889452 steps=  756 RMS= 0.92173E-03 Markov E=    -397.4299065     t=   332091.1
Qu      84006 E=     -390.1162678426 steps=  518 RMS= 0.59069E-03 Markov E=    -397.4299065     t=   332093.0
Qu      84007 E=     3287.1169386817 steps=  791 RMS= 0.95773E-03 Markov E=    -397.4299065     t=   332096.2
Qu      84008 E=     -377.4193208578 steps=  545 RMS= 0.79035E-03 Markov E=    -397.4299065     t=   332098.1
Qu      84009 E=     -383.4110812171 steps=  766 RMS= 0.94181E-03 Markov E=    -397.4299065     t=   332101.2
Qu      84010 E=     -377.6748742874 steps=  726 RMS= 0.65799E-03 Markov E=    -397.4299065     t=   332104.0
Qu      84011 E=     -397.4299338719 steps=  491 RMS= 0.61961E-03 Markov E=    -397.4299065     t=   332105.7
Qu      84012 E=     2132.6870652824 steps=  687 RMS= 0.92367E-03 Markov E=    -397.4299339     t=   332108.6
Qu      84013 E=     -393.6984885619 steps=  545 RMS= 0.95444E-03 Markov E=    -397.4299339     t=   332110.6
Qu      84014 E=     -379.7622329380 steps=  527 RMS= 0.96881E-03 Markov E=    -397.4299339     t=   332112.5
Qu      84015 E=     2102.1590546709 steps= 1028 RMS= 0.61639E-03 Markov E=    -397.4299339     t=   332117.4
Qu      84016 E=     -386.8837959632 steps= 1079 RMS= 0.91300E-03 Markov E=    -397.4299339     t=   332122.2
Qu      84017 E=     -385.2059904520 steps=  542 RMS= 0.86267E-03 Markov E=    -397.4299339     t=   332124.2
Qu      84018 E=     -390.4291529378 steps=  845 RMS= 0.73763E-03 Markov E=    -397.4299339     t=   332127.8
Qu      84019 E=     -395.7376284759 steps=  838 RMS= 0.59136E-03 Markov E=    -397.4299339     t=   332131.4
Qu      84020 E=     -393.4819169735 steps=  638 RMS= 0.76808E-03 Markov E=    -397.4299339     t=   332133.9
Qu      84021 E=     -389.0717179778 steps= 1052 RMS= 0.82290E-03 Markov E=    -397.4299339     t=   332138.6
Qu      84022 E=     -376.8452397556 steps=  616 RMS= 0.91956E-03 Markov E=    -397.4299339     t=   332141.0
Qu      84023 E=     -376.9979729835 steps=  516 RMS= 0.87340E-03 Markov E=    -397.4299339     t=   332142.6
Qu      84024 E=     -382.9390783581 steps=  746 RMS= 0.57581E-03 Markov E=    -397.4299339     t=   332145.7
Qu      84025 E=     -393.5709364083 steps=  665 RMS= 0.99987E-03 Markov E=    -397.4299339     t=   332148.3
Qu      84026 E=     -397.4298728212 steps=  464 RMS= 0.95731E-03 Markov E=    -397.4299339     t=   332149.8
Qu      84027 E=     -395.4125657245 steps=  468 RMS= 0.98407E-03 Markov E=    -397.4298728     t=   332151.4
Qu      84028 E=     -384.7706045135 steps=  561 RMS= 0.86052E-03 Markov E=    -397.4298728     t=   332153.4
Qu      84029 E=     -397.8077971954 steps=  522 RMS= 0.79757E-03 Markov E=    -397.4298728     t=   332155.2
Qu      84030 E=     -378.2872599187 steps=  858 RMS= 0.87916E-03 Markov E=    -397.8077972     t=   332158.8
Qu      84031 E=     -392.5326468456 steps=  795 RMS= 0.99465E-03 Markov E=    -397.8077972     t=   332162.2
Qu      84032 E=     -388.2244583698 steps=  550 RMS= 0.99558E-03 Markov E=    -397.8077972     t=   332164.2
Qu      84033 E=     -397.8078912340 steps=  527 RMS= 0.95076E-03 Markov E=    -397.8077972     t=   332166.0
Qu      84034 E=     -388.5904594643 steps=  808 RMS= 0.50303E-03 Markov E=    -397.8078912     t=   332169.3
Qu      84035 E=     3309.3628812777 steps=  928 RMS= 0.51219E-03 Markov E=    -397.8078912     t=   332173.4
Qu      84036 E=     -390.8774005709 steps=  414 RMS= 0.90198E-03 Markov E=    -397.8078912     t=   332174.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84037  did not converge
Qu      84037 E=     2974.6083152252 steps=  994 RMS= 0.50104E-01 Markov E=    -397.8078912     t=   332179.1
Qu      84038 E=     -374.0664846427 steps=  937 RMS= 0.84176E-03 Markov E=    -397.8078912     t=   332182.9
Qu      84039 E=     -388.5122987672 steps=  541 RMS= 0.94958E-03 Markov E=    -397.8078912     t=   332184.8
Qu      84040 E=     -380.5599249406 steps=  862 RMS= 0.91865E-03 Markov E=    -397.8078912     t=   332188.5
Qu      84041 E=     -389.0867778626 steps=  831 RMS= 0.94385E-03 Markov E=    -397.8078912     t=   332192.0
Qu      84042 E=     -374.4607259909 steps= 1145 RMS= 0.87354E-03 Markov E=    -397.8078912     t=   332197.3
Qu      84043 E=     -386.2327491283 steps=  587 RMS= 0.88985E-03 Markov E=    -397.8078912     t=   332199.5
Qu      84044 E=     -375.5405674318 steps= 1144 RMS= 0.80416E-03 Markov E=    -397.8078912     t=   332204.4
WARNING - Quench   84045  did not converge
Qu      84045 E=   432337.9958087051 steps=10000 RMS= 0.18242E-01 Markov E=    -397.8078912     t=   332258.6
Qu      84046 E=     -385.0336807876 steps=  638 RMS= 0.94785E-03 Markov E=    -397.8078912     t=   332261.0
Qu      84047 E=     -387.4027825297 steps=  636 RMS= 0.96016E-03 Markov E=    -397.8078912     t=   332263.4
Qu      84048 E=     2101.8899894273 steps=  652 RMS= 0.98773E-03 Markov E=    -397.8078912     t=   332265.9
Qu      84049 E=     -386.4770594413 steps=  711 RMS= 0.84839E-03 Markov E=    -397.8078912     t=   332268.8
Qu      84050 E=     -378.5055467057 steps=  843 RMS= 0.80120E-03 Markov E=    -397.8078912     t=   332272.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      84051 E=     -397.8078873619 steps=  690 RMS= 0.82664E-03 Markov E=    -397.8078912     t=   332274.9
Qu      84052 E=     -386.2736808699 steps=  693 RMS= 0.73467E-03 Markov E=    -397.8078874     t=   332277.6
Qu      84053 E=     -385.7480368813 steps=  482 RMS= 0.79996E-03 Markov E=    -397.8078874     t=   332279.2
Qu      84054 E=     -397.4299229423 steps=  641 RMS= 0.94112E-03 Markov E=    -397.8078874     t=   332281.7
Qu      84055 E=     -390.6331651145 steps=  749 RMS= 0.57816E-03 Markov E=    -397.8078874     t=   332284.8
Qu      84056 E=     -384.6818407746 steps=  935 RMS= 0.87581E-03 Markov E=    -397.8078874     t=   332288.8
Qu      84057 E=     -397.8078841755 steps=  464 RMS= 0.91988E-03 Markov E=    -397.8078874     t=   332290.3
Qu      84058 E=     -397.8078638373 steps=  469 RMS= 0.93064E-03 Markov E=    -397.8078842     t=   332291.9
Qu      84059 E=     -393.0485384259 steps=  569 RMS= 0.89085E-03 Markov E=    -397.8078638     t=   332294.1
Qu      84060 E=     -397.8078359492 steps=  375 RMS= 0.92569E-03 Markov E=    -397.8078638     t=   332295.2
Qu      84061 E=     -397.8098271239 steps=  523 RMS= 0.99497E-03 Markov E=    -397.8078359     t=   332297.1
Qu      84062 E=     -389.3712334700 steps=  706 RMS= 0.88033E-03 Markov E=    -397.8098271     t=   332300.0
Qu      84063 E=     -393.5734898503 steps=  672 RMS= 0.87799E-03 Markov E=    -397.8098271     t=   332302.7
Qu      84064 E=     -383.2399569966 steps=  850 RMS= 0.99601E-03 Markov E=    -397.8098271     t=   332306.3
Qu      84065 E=     -397.8078937298 steps=  558 RMS= 0.76744E-03 Markov E=    -397.8098271     t=   332308.4
Qu      84066 E=     -386.1970645679 steps=  919 RMS= 0.40623E-03 Markov E=    -397.8078937     t=   332312.5
Qu      84067 E=     -386.4299627401 steps=  687 RMS= 0.70417E-03 Markov E=    -397.8078937     t=   332315.3
Qu      84068 E=     2975.6520553033 steps=  736 RMS= 0.94149E-03 Markov E=    -397.8078937     t=   332318.4
Qu      84069 E=     -379.9063800730 steps=  941 RMS= 0.87369E-03 Markov E=    -397.8078937     t=   332322.6
Qu      84070 E=     -395.7243620716 steps=  560 RMS= 0.86830E-03 Markov E=    -397.8078937     t=   332324.6
Qu      84071 E=     -390.3325964610 steps=  896 RMS= 0.80429E-03 Markov E=    -397.8078937     t=   332328.6
Qu      84072 E=     -395.0612416420 steps=  480 RMS= 0.87776E-03 Markov E=    -397.8078937     t=   332330.2
Qu      84073 E=     -379.1565504729 steps=  662 RMS= 0.96481E-03 Markov E=    -397.8078937     t=   332332.8
Qu      84074 E=     -390.7585860876 steps=  834 RMS= 0.98796E-03 Markov E=    -397.8078937     t=   332336.3
Qu      84075 E=     -386.1762989344 steps=  688 RMS= 0.96466E-03 Markov E=    -397.8078937     t=   332338.9
Qu      84076 E=     -397.8078932493 steps=  516 RMS= 0.97199E-03 Markov E=    -397.8078937     t=   332340.7
Qu      84077 E=     -397.8078971529 steps=  636 RMS= 0.92593E-03 Markov E=    -397.8078932     t=   332343.2
Qu      84078 E=     -381.4800934182 steps=  932 RMS= 0.61708E-03 Markov E=    -397.8078972     t=   332347.0
Qu      84079 E=     -397.8078561517 steps=  402 RMS= 0.76791E-03 Markov E=    -397.8078972     t=   332348.2
Qu      84080 E=     -397.8078422997 steps=  362 RMS= 0.89172E-03 Markov E=    -397.8078562     t=   332349.3
Qu      84081 E=     -386.4299198850 steps=  623 RMS= 0.78849E-03 Markov E=    -397.8078423     t=   332351.6
Qu      84082 E=     -386.6577192542 steps=  685 RMS= 0.75750E-03 Markov E=    -397.8078423     t=   332354.3
Qu      84083 E=     -394.0654933911 steps=  752 RMS= 0.95093E-03 Markov E=    -397.8078423     t=   332357.3
Qu      84084 E=     -397.8078866736 steps=  572 RMS= 0.93580E-03 Markov E=    -397.8078423     t=   332359.4
Qu      84085 E=     -390.8808400988 steps=  735 RMS= 0.72061E-03 Markov E=    -397.8078867     t=   332362.3
Qu      84086 E=     -393.5735110308 steps=  403 RMS= 0.86276E-03 Markov E=    -397.8078867     t=   332363.5
Qu      84087 E=     -391.4034042724 steps=  627 RMS= 0.97006E-03 Markov E=    -397.8078867     t=   332365.9
Qu      84088 E=     -397.8078834349 steps=  435 RMS= 0.87228E-03 Markov E=    -397.8078867     t=   332367.2
Qu      84089 E=     -397.8078450301 steps=  466 RMS= 0.80184E-03 Markov E=    -397.8078834     t=   332368.8
Qu      84090 E=     -386.5581619820 steps=  830 RMS= 0.91288E-03 Markov E=    -397.8078450     t=   332372.2
Qu      84091 E=     -386.9732988492 steps=  817 RMS= 0.74554E-03 Markov E=    -397.8078450     t=   332375.6
Qu      84092 E=     -390.8880878517 steps=  685 RMS= 0.92105E-03 Markov E=    -397.8078450     t=   332378.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84093  did not converge
Qu      84093 E=   406025.3915384887 steps= 8063 RMS= 0.25203E-02 Markov E=    -397.8078450     t=   332422.3
Qu      84094 E=     -386.8840154110 steps=  765 RMS= 0.79272E-03 Markov E=    -397.8078450     t=   332425.4
Qu      84095 E=     -383.0439493564 steps=  799 RMS= 0.98786E-03 Markov E=    -397.8078450     t=   332428.5
Qu      84096 E=     -383.7972894320 steps=  608 RMS= 0.92666E-03 Markov E=    -397.8078450     t=   332430.8
Qu      84097 E=     2097.3917342445 steps=  616 RMS= 0.87846E-03 Markov E=    -397.8078450     t=   332433.2
Qu      84098 E=     -385.0483989619 steps=  548 RMS= 0.97039E-03 Markov E=    -397.8078450     t=   332435.2
Qu      84099 E=     -377.7368988709 steps=  661 RMS= 0.98188E-03 Markov E=    -397.8078450     t=   332437.7
Qu      84100 E=     -394.7950168289 steps=  650 RMS= 0.95642E-03 Markov E=    -397.8078450     t=   332440.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      84101 E=     2115.3707193930 steps=  739 RMS= 0.41294E-03 Markov E=    -394.7950168     t=   332443.4
Qu      84102 E=     -394.7936645165 steps=  596 RMS= 0.99080E-03 Markov E=    -394.7950168     t=   332445.6
Qu      84103 E=     -394.7951090071 steps=  649 RMS= 0.54840E-03 Markov E=    -394.7936645     t=   332448.1
Qu      84104 E=     -393.1719544001 steps=  499 RMS= 0.82741E-03 Markov E=    -394.7951090     t=   332449.8
Qu      84105 E=     -373.8062285517 steps=  719 RMS= 0.99322E-03 Markov E=    -394.7951090     t=   332452.6
WARNING - Quench   84106  did not converge
Qu      84106 E=  1063644.7989207630 steps=10000 RMS=  8.4911     Markov E=    -394.7951090     t=   332509.5
Qu      84107 E=     -387.7853420454 steps=  447 RMS= 0.90026E-03 Markov E=    -394.7951090     t=   332510.9
Qu      84108 E=     -394.7950530231 steps=  476 RMS= 0.94359E-03 Markov E=    -394.7951090     t=   332512.6
Qu      84109 E=     -395.7216566794 steps=  681 RMS= 0.93920E-03 Markov E=    -394.7950530     t=   332515.4
Qu      84110 E=     -390.3745846224 steps=  567 RMS= 0.93374E-03 Markov E=    -395.7216567     t=   332517.5
Qu      84111 E=     -380.0643133602 steps=  665 RMS= 0.92250E-03 Markov E=    -395.7216567     t=   332520.1
Qu      84112 E=     2966.1378316949 steps=  754 RMS= 0.88747E-03 Markov E=    -395.7216567     t=   332523.2
Qu      84113 E=     -393.5808301559 steps=  865 RMS= 0.79841E-03 Markov E=    -395.7216567     t=   332526.8
Qu      84114 E=     -383.5199984617 steps=  700 RMS= 0.95581E-03 Markov E=    -393.5808302     t=   332529.5
Qu      84115 E=     3280.6832201967 steps=  608 RMS= 0.93308E-03 Markov E=    -393.5808302     t=   332531.9
Qu      84116 E=     -382.6390919141 steps= 1096 RMS= 0.97697E-03 Markov E=    -393.5808302     t=   332536.9
Qu      84117 E=     -388.7248223129 steps=  483 RMS= 0.71977E-03 Markov E=    -393.5808302     t=   332538.5
Qu      84118 E=     -385.1522239217 steps=  752 RMS= 0.96413E-03 Markov E=    -393.5808302     t=   332541.5
Qu      84119 E=     -397.5111152462 steps=  413 RMS= 0.92863E-03 Markov E=    -393.5808302     t=   332542.8
Qu      84120 E=     -396.9500840790 steps=  613 RMS= 0.99066E-03 Markov E=    -397.5111152     t=   332545.1
Qu      84121 E=     -396.9500440558 steps=  360 RMS= 0.87845E-03 Markov E=    -396.9500841     t=   332546.1
Qu      84122 E=     -382.2341532482 steps=  713 RMS= 0.97290E-03 Markov E=    -396.9500441     t=   332549.0
Qu      84123 E=     -391.7748223035 steps=  620 RMS= 0.85583E-03 Markov E=    -396.9500441     t=   332551.4
Qu      84124 E=     -396.9622636990 steps=  695 RMS= 0.84895E-03 Markov E=    -396.9500441     t=   332554.2
Qu      84125 E=     -396.9541143781 steps=  553 RMS= 0.99372E-03 Markov E=    -396.9622637     t=   332556.2
Qu      84126 E=     -391.8794712659 steps=  574 RMS= 0.94959E-03 Markov E=    -396.9541144     t=   332558.4
Qu      84127 E=     -393.6774219145 steps=  667 RMS= 0.75339E-03 Markov E=    -396.9541144     t=   332561.0
Qu      84128 E=     -397.5111035832 steps=  417 RMS= 0.64807E-03 Markov E=    -396.9541144     t=   332562.3
Qu      84129 E=     -391.6992194418 steps=  699 RMS= 0.71919E-03 Markov E=    -397.5111036     t=   332565.1
Qu      84130 E=     -392.6891438746 steps=  660 RMS= 0.86261E-03 Markov E=    -397.5111036     t=   332567.6
Qu      84131 E=     -394.9577663801 steps=  872 RMS= 0.99098E-03 Markov E=    -397.5111036     t=   332571.4
Qu      84132 E=     3277.2267424777 steps=  794 RMS= 0.71917E-03 Markov E=    -397.5111036     t=   332574.7
Qu      84133 E=     -381.4745899394 steps= 1145 RMS= 0.84804E-03 Markov E=    -397.5111036     t=   332579.8
Qu      84134 E=     -388.1653548671 steps=  426 RMS= 0.93784E-03 Markov E=    -397.5111036     t=   332581.1
Qu      84135 E=     -376.0976338596 steps=  933 RMS= 0.62191E-03 Markov E=    -397.5111036     t=   332585.0
Qu      84136 E=     -388.1653654664 steps=  497 RMS= 0.77606E-03 Markov E=    -397.5111036     t=   332586.7
Qu      84137 E=     -387.9173894570 steps=  887 RMS= 0.85624E-03 Markov E=    -397.5111036     t=   332590.3
Qu      84138 E=     -390.8988059684 steps=  406 RMS= 0.85098E-03 Markov E=    -397.5111036     t=   332591.6
Qu      84139 E=     2967.9871564183 steps=  645 RMS= 0.74508E-03 Markov E=    -397.5111036     t=   332594.1
Qu      84140 E=     -397.5110562322 steps=  424 RMS= 0.94536E-03 Markov E=    -397.5111036     t=   332595.4
Qu      84141 E=     -381.5282423013 steps=  920 RMS= 0.99524E-03 Markov E=    -397.5110562     t=   332599.5
Qu      84142 E=     -371.9904325360 steps=  441 RMS= 0.94720E-03 Markov E=    -397.5110562     t=   332600.9
Qu      84143 E=     -396.9582815316 steps=  614 RMS= 0.92534E-03 Markov E=    -397.5110562     t=   332603.2
Qu      84144 E=     -390.0321178592 steps=  591 RMS= 0.77631E-03 Markov E=    -396.9582815     t=   332605.4
Qu      84145 E=     -377.9373401014 steps=  489 RMS= 0.85321E-03 Markov E=    -396.9582815     t=   332607.1
Qu      84146 E=     -378.7990092015 steps=  888 RMS= 0.91475E-03 Markov E=    -396.9582815     t=   332610.8
Qu      84147 E=     -396.9500560386 steps=  498 RMS= 0.92980E-03 Markov E=    -396.9582815     t=   332612.5
Qu      84148 E=     -386.6030858670 steps=  728 RMS= 0.60202E-03 Markov E=    -396.9500560     t=   332615.5
Qu      84149 E=     -396.9501189295 steps=  730 RMS= 0.95139E-03 Markov E=    -396.9500560     t=   332618.5
Qu      84150 E=     -370.5555890786 steps= 1103 RMS= 0.90198E-03 Markov E=    -396.9501189     t=   332623.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      84151 E=     -385.3778009921 steps=  557 RMS= 0.61023E-03 Markov E=    -396.9501189     t=   332625.3
Qu      84152 E=     -396.9609337671 steps=  645 RMS= 0.75311E-03 Markov E=    -396.9501189     t=   332627.8
Qu      84153 E=     -387.2195819416 steps=  660 RMS= 0.82575E-03 Markov E=    -396.9609338     t=   332630.3
Qu      84154 E=     -396.9621175070 steps=  596 RMS= 0.99538E-03 Markov E=    -396.9609338     t=   332632.5
Qu      84155 E=     -396.9500964059 steps=  485 RMS= 0.82059E-03 Markov E=    -396.9621175     t=   332634.2
Qu      84156 E=     -396.9501055360 steps=  468 RMS= 0.87769E-03 Markov E=    -396.9500964     t=   332635.7
Qu      84157 E=     -391.3257159484 steps=  630 RMS= 0.80936E-03 Markov E=    -396.9501055     t=   332638.1
Qu      84158 E=     -384.3360988071 steps=  788 RMS= 0.97754E-03 Markov E=    -396.9501055     t=   332641.4
Qu      84159 E=     -393.4384012640 steps=  490 RMS= 0.90617E-03 Markov E=    -396.9501055     t=   332643.1
Qu      84160 E=     2976.4103431055 steps=  678 RMS= 0.98331E-03 Markov E=    -396.9501055     t=   332645.9
Qu      84161 E=     -391.7328051571 steps=  464 RMS= 0.98504E-03 Markov E=    -396.9501055     t=   332647.4
Qu      84162 E=     -385.5150409615 steps=  662 RMS= 0.91629E-03 Markov E=    -396.9501055     t=   332650.0
Qu      84163 E=     2122.0898678539 steps=  701 RMS= 0.88325E-03 Markov E=    -396.9501055     t=   332652.7
Qu      84164 E=     -397.0106757321 steps=  359 RMS= 0.96493E-03 Markov E=    -396.9501055     t=   332653.7
Qu      84165 E=     -397.0106537631 steps=  409 RMS= 0.88481E-03 Markov E=    -397.0106757     t=   332655.0
Qu      84166 E=     -397.0167070452 steps=  829 RMS= 0.98236E-03 Markov E=    -397.0106538     t=   332658.5
Qu      84167 E=     -390.7477456033 steps=  453 RMS= 0.96424E-03 Markov E=    -397.0167070     t=   332660.0
Qu      84168 E=     -380.1409355074 steps=  752 RMS= 0.73557E-03 Markov E=    -397.0167070     t=   332663.1
Qu      84169 E=     -396.9500706573 steps=  484 RMS= 0.94631E-03 Markov E=    -397.0167070     t=   332664.7
Qu      84170 E=     -396.9500747380 steps=  434 RMS= 0.89061E-03 Markov E=    -396.9500707     t=   332666.1
Qu      84171 E=     -396.9516888356 steps=  546 RMS= 0.99564E-03 Markov E=    -396.9500747     t=   332668.0
Qu      84172 E=     -392.7160218061 steps=  709 RMS= 0.67464E-03 Markov E=    -396.9516888     t=   332670.8
Qu      84173 E=     -390.6705877066 steps=  923 RMS= 0.90774E-03 Markov E=    -396.9516888     t=   332674.8
Qu      84174 E=     -396.9500204707 steps=  467 RMS= 0.91574E-03 Markov E=    -396.9516888     t=   332676.3
Qu      84175 E=     -396.9500996847 steps=  508 RMS= 0.81775E-03 Markov E=    -396.9500205     t=   332678.1
Qu      84176 E=     -388.9054415016 steps=  747 RMS= 0.98769E-03 Markov E=    -396.9500997     t=   332681.2
Qu      84177 E=     -396.9500818153 steps=  480 RMS= 0.99101E-03 Markov E=    -396.9500997     t=   332682.8
Qu      84178 E=     -394.3974885290 steps=  538 RMS= 0.83531E-03 Markov E=    -396.9500818     t=   332684.7
Qu      84179 E=     -388.7289436926 steps=  453 RMS= 0.93906E-03 Markov E=    -396.9500818     t=   332686.2
Qu      84180 E=     -389.8304529150 steps=  738 RMS= 0.97454E-03 Markov E=    -396.9500818     t=   332689.3
Qu      84181 E=     -380.1935013872 steps= 1132 RMS= 0.67350E-03 Markov E=    -396.9500818     t=   332694.3
Qu      84182 E=     -381.5642624439 steps=  765 RMS= 0.68212E-03 Markov E=    -396.9500818     t=   332697.4
Qu      84183 E=   148669.6040904145 steps= 3962 RMS= 0.91394E-03 Markov E=    -396.9500818     t=   332718.5
Qu      84184 E=     -396.9501098525 steps=  464 RMS= 0.99151E-03 Markov E=    -396.9500818     t=   332720.0
Qu      84185 E=     -396.9500741505 steps=  334 RMS= 0.91436E-03 Markov E=    -396.9501099     t=   332720.9
Qu      84186 E=     -395.3578298894 steps=  702 RMS= 0.95308E-03 Markov E=    -396.9500742     t=   332723.8
Qu      84187 E=     -393.2434519543 steps=  682 RMS= 0.88171E-03 Markov E=    -396.9500742     t=   332726.5
Qu      84188 E=     -396.9500961598 steps=  520 RMS= 0.62017E-03 Markov E=    -396.9500742     t=   332728.3
Qu      84189 E=     -382.1373168088 steps=  524 RMS= 0.88043E-03 Markov E=    -396.9500962     t=   332730.2
Qu      84190 E=     -396.9500723547 steps=  607 RMS= 0.90782E-03 Markov E=    -396.9500962     t=   332732.4
Qu      84191 E=     -378.3123431742 steps=  919 RMS= 0.67939E-03 Markov E=    -396.9500724     t=   332736.5
Qu      84192 E=     2976.4103395844 steps=  812 RMS= 0.92874E-03 Markov E=    -396.9500724     t=   332739.9
WARNING - Quench   84193  did not converge
Qu      84193 E=  1714761.3728162900 steps=10000 RMS=  8.6303     Markov E=    -396.9500724     t=   332796.7
Qu      84194 E=     -387.8247631602 steps=  684 RMS= 0.78626E-03 Markov E=    -396.9500724     t=   332799.5
Qu      84195 E=     -394.8908628331 steps=  601 RMS= 0.79925E-03 Markov E=    -396.9500724     t=   332801.8
Qu      84196 E=     -393.5747270291 steps=  694 RMS= 0.79673E-03 Markov E=    -396.9500724     t=   332804.6
Qu      84197 E=     -391.3257047733 steps=  521 RMS= 0.71551E-03 Markov E=    -396.9500724     t=   332806.5
WARNING - Quench   84198  did not converge
Qu      84198 E=   966787.4790045220 steps=10000 RMS= 0.60977     Markov E=    -396.9500724     t=   332863.0
Qu      84199 E=     -396.9500425894 steps=  648 RMS= 0.93025E-03 Markov E=    -396.9500724     t=   332865.5
Qu      84200 E=     -378.8950773318 steps=  773 RMS= 0.67226E-03 Markov E=    -396.9500426     t=   332868.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      84201 E=     -383.2954635704 steps=  749 RMS= 0.86738E-03 Markov E=    -396.9500426     t=   332871.8
Qu      84202 E=     -396.9500771738 steps=  670 RMS= 0.96484E-03 Markov E=    -396.9500426     t=   332874.5
Qu      84203 E=     3293.6320180092 steps=  868 RMS= 0.70888E-03 Markov E=    -396.9500772     t=   332878.3
Qu      84204 E=     -396.9500956292 steps=  444 RMS= 0.79042E-03 Markov E=    -396.9500772     t=   332879.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84205  did not converge
Qu      84205 E=   150179.1395874126 steps=  474 RMS=  14.904     Markov E=    -396.9500956     t=   332882.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      84206 E=     -389.7000625784 steps=  902 RMS= 0.78094E-03 Markov E=    -396.9500956     t=   332885.9
Qu      84207 E=     -397.5110879449 steps=  478 RMS= 0.84745E-03 Markov E=    -396.9500956     t=   332887.5
Qu      84208 E=     3282.6406470511 steps= 1155 RMS= 0.46490E-03 Markov E=    -397.5110879     t=   332892.9
Qu      84209 E=     -396.9500338164 steps=  661 RMS= 0.80469E-03 Markov E=    -397.5110879     t=   332895.6
Qu      84210 E=     -396.3652791206 steps=  511 RMS= 0.86846E-03 Markov E=    -396.9500338     t=   332897.4
Qu      84211 E=     -368.5592553292 steps=  874 RMS= 0.80072E-03 Markov E=    -396.3652791     t=   332901.2
Qu      84212 E=     -397.5110150202 steps=  472 RMS= 0.77380E-03 Markov E=    -396.3652791     t=   332902.8
Qu      84213 E=     -373.9454170840 steps=  829 RMS= 0.84408E-03 Markov E=    -397.5110150     t=   332906.0
Qu      84214 E=     -396.9539500763 steps=  767 RMS= 0.94512E-03 Markov E=    -397.5110150     t=   332909.2
Qu      84215 E=     -387.6899828088 steps=  476 RMS= 0.72831E-03 Markov E=    -396.9539501     t=   332910.8
Qu      84216 E=     -396.9500974058 steps=  563 RMS= 0.75897E-03 Markov E=    -396.9539501     t=   332912.9
Qu      84217 E=     -384.4206532794 steps=  609 RMS= 0.93187E-03 Markov E=    -396.9500974     t=   332915.3
Qu      84218 E=     -384.1734932068 steps=  708 RMS= 0.82450E-03 Markov E=    -396.9500974     t=   332918.1
Qu      84219 E=     -393.4394007148 steps=  559 RMS= 0.99920E-03 Markov E=    -396.9500974     t=   332920.1
Qu      84220 E=     -381.9107768902 steps=  721 RMS= 0.75497E-03 Markov E=    -396.9500974     t=   332923.0
Qu      84221 E=     -396.9500860829 steps=  470 RMS= 0.89484E-03 Markov E=    -396.9500974     t=   332924.6
Qu      84222 E=     -393.4383853940 steps=  542 RMS= 0.98111E-03 Markov E=    -396.9500861     t=   332926.6
Qu      84223 E=     -390.5846324128 steps=  713 RMS= 0.76584E-03 Markov E=    -396.9500861     t=   332929.5
Qu      84224 E=     -397.0106549741 steps=  543 RMS= 0.99490E-03 Markov E=    -396.9500861     t=   332931.5
Qu      84225 E=     -385.0314752547 steps=  809 RMS= 0.77534E-03 Markov E=    -397.0106550     t=   332934.9
Qu      84226 E=     -386.4337526473 steps=  517 RMS= 0.80149E-03 Markov E=    -397.0106550     t=   332936.7
Qu      84227 E=     -387.1149645559 steps=  859 RMS= 0.37685E-03 Markov E=    -397.0106550     t=   332940.5
Qu      84228 E=     -391.5176596386 steps=  771 RMS= 0.89737E-03 Markov E=    -397.0106550     t=   332943.8
Qu      84229 E=     -370.2965080100 steps=  738 RMS= 0.91140E-03 Markov E=    -397.0106550     t=   332946.7
Qu      84230 E=     -397.0106662032 steps=  458 RMS= 0.68793E-03 Markov E=    -397.0106550     t=   332948.2
Qu      84231 E=     3314.8274468201 steps=  643 RMS= 0.98170E-03 Markov E=    -397.0106662     t=   332950.7
Qu      84232 E=     -397.0225992279 steps=  727 RMS= 0.98922E-03 Markov E=    -397.0106662     t=   332953.7
Qu      84233 E=     -397.0318843302 steps=  673 RMS= 0.97374E-03 Markov E=    -397.0225992     t=   332956.4
Qu      84234 E=     -379.1063641892 steps=  692 RMS= 0.96886E-03 Markov E=    -397.0318843     t=   332959.3
Qu      84235 E=     -382.9522485126 steps=  927 RMS= 0.69201E-03 Markov E=    -397.0318843     t=   332963.5
Qu      84236 E=     -391.7290566609 steps=  632 RMS= 0.75260E-03 Markov E=    -397.0318843     t=   332966.0
Qu      84237 E=     -381.3629981121 steps=  479 RMS= 0.95556E-03 Markov E=    -397.0318843     t=   332967.6
Qu      84238 E=     -368.0479125802 steps= 1043 RMS= 0.59894E-03 Markov E=    -397.0318843     t=   332972.2
Qu      84239 E=     -397.0106792274 steps=  524 RMS= 0.95406E-03 Markov E=    -397.0318843     t=   332974.1
Qu      84240 E=     -397.0222925397 steps=  568 RMS= 0.98801E-03 Markov E=    -397.0106792     t=   332976.3
Qu      84241 E=     -390.0978040549 steps=  680 RMS= 0.79385E-03 Markov E=    -397.0222925     t=   332978.9
Qu      84242 E=     -386.9596265555 steps=  901 RMS= 0.57098E-03 Markov E=    -397.0222925     t=   332982.8
Qu      84243 E=     -390.1676743217 steps=  550 RMS= 0.98331E-03 Markov E=    -397.0222925     t=   332984.8
Qu      84244 E=     -376.4799389221 steps=  873 RMS= 0.82630E-03 Markov E=    -397.0222925     t=   332988.4
Qu      84245 E=     -397.0106873160 steps=  388 RMS= 0.85363E-03 Markov E=    -397.0222925     t=   332989.6
Qu      84246 E=     -380.7164822642 steps=  736 RMS= 0.90392E-03 Markov E=    -397.0106873     t=   332992.6
Qu      84247 E=     -389.1245254622 steps=  589 RMS= 0.66927E-03 Markov E=    -397.0106873     t=   332994.7
Qu      84248 E=     -389.2124558268 steps=  983 RMS= 0.90700E-03 Markov E=    -397.0106873     t=   332999.0
Qu      84249 E=     -397.0176153022 steps=  597 RMS= 0.89934E-03 Markov E=    -397.0106873     t=   333001.2
Qu      84250 E=     -395.0607102871 steps=  418 RMS= 0.89033E-03 Markov E=    -397.0176153     t=   333002.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      84251 E=     -392.5668810135 steps=  688 RMS= 0.73748E-03 Markov E=    -397.0176153     t=   333005.3
Qu      84252 E=     -397.0145903422 steps=  519 RMS= 0.91856E-03 Markov E=    -397.0176153     t=   333007.1
Qu      84253 E=     -394.2192653814 steps=  478 RMS= 0.81919E-03 Markov E=    -397.0145903     t=   333008.7
Qu      84254 E=     -384.0604617336 steps=  887 RMS= 0.92253E-03 Markov E=    -394.2192654     t=   333012.3
Qu      84255 E=     -394.2332237722 steps=  515 RMS= 0.93775E-03 Markov E=    -394.2192654     t=   333014.1
Qu      84256 E=     -378.4116065521 steps=  720 RMS= 0.83335E-03 Markov E=    -394.2332238     t=   333017.0
Qu      84257 E=     -395.4204645033 steps=  615 RMS= 0.72482E-03 Markov E=    -394.2332238     t=   333019.3
Qu      84258 E=     -388.0257281352 steps=  510 RMS= 0.78800E-03 Markov E=    -395.4204645     t=   333021.1
Qu      84259 E=     -394.0833443201 steps=  463 RMS= 0.85612E-03 Markov E=    -395.4204645     t=   333022.7
Qu      84260 E=     -388.5340407413 steps=  872 RMS= 0.92095E-03 Markov E=    -395.4204645     t=   333026.4
Qu      84261 E=     -384.7110035198 steps=  725 RMS= 0.87700E-03 Markov E=    -395.4204645     t=   333029.4
Qu      84262 E=     -394.3023929396 steps=  507 RMS= 0.91461E-03 Markov E=    -395.4204645     t=   333031.2
Qu      84263 E=     -386.8068431935 steps=  790 RMS= 0.69806E-03 Markov E=    -394.3023929     t=   333034.5
Qu      84264 E=     -383.6861196509 steps=  795 RMS= 0.78345E-03 Markov E=    -394.3023929     t=   333037.9
Qu      84265 E=     -387.7629215349 steps=  801 RMS= 0.91118E-03 Markov E=    -394.3023929     t=   333041.4
Qu      84266 E=     -399.5437862509 steps=  714 RMS= 0.97726E-03 Markov E=    -394.3023929     t=   333044.4
Qu      84267 E=     -397.7363901815 steps=  609 RMS= 0.85797E-03 Markov E=    -399.5437863     t=   333046.8
Qu      84268 E=     -384.4261810880 steps=  755 RMS= 0.36078E-03 Markov E=    -399.5437863     t=   333049.9
Qu      84269 E=     -394.0539319761 steps=  828 RMS= 0.94520E-03 Markov E=    -399.5437863     t=   333053.5
Qu      84270 E=     2098.8846416325 steps=  851 RMS= 0.85519E-03 Markov E=    -399.5437863     t=   333057.0
Qu      84271 E=     -396.8744461474 steps=  491 RMS= 0.95849E-03 Markov E=    -399.5437863     t=   333058.7
Qu      84272 E=     -391.6692579210 steps=  751 RMS= 0.97931E-03 Markov E=    -399.5437863     t=   333061.8
Qu      84273 E=     -394.2488825745 steps=  911 RMS= 0.78278E-03 Markov E=    -399.5437863     t=   333065.9
Qu      84274 E=     -385.3433388323 steps=  688 RMS= 0.92096E-03 Markov E=    -399.5437863     t=   333068.6
Qu      84275 E=     2944.2133399737 steps=  814 RMS= 0.80220E-03 Markov E=    -399.5437863     t=   333072.0
Qu      84276 E=     -390.7904434201 steps=  818 RMS= 0.88622E-03 Markov E=    -399.5437863     t=   333075.5
WARNING - Quench   84277  did not converge
Qu      84277 E=   403086.8386676034 steps=10000 RMS= 0.71294E-01 Markov E=    -399.5437863     t=   333132.6
Qu      84278 E=     -385.0296085456 steps=  831 RMS= 0.93111E-03 Markov E=    -399.5437863     t=   333136.2
Qu      84279 E=     -399.5438416201 steps=  487 RMS= 0.91893E-03 Markov E=    -399.5437863     t=   333137.9
Qu      84280 E=     3274.4304927984 steps=  865 RMS= 0.87276E-03 Markov E=    -399.5438416     t=   333141.8
Qu      84281 E=     -399.5438395902 steps=  672 RMS= 0.99034E-03 Markov E=    -399.5438416     t=   333144.6
Qu      84282 E=     -399.5438478916 steps=  464 RMS= 0.76518E-03 Markov E=    -399.5438396     t=   333146.2
Qu      84283 E=     -384.4261308821 steps=  826 RMS= 0.99896E-03 Markov E=    -399.5438479     t=   333149.7
Qu      84284 E=     -374.9456899094 steps=  573 RMS= 0.95082E-03 Markov E=    -399.5438479     t=   333151.9
Qu      84285 E=     -399.5412029353 steps=  537 RMS= 0.88701E-03 Markov E=    -399.5438479     t=   333153.9
Qu      84286 E=     -400.8509715595 steps=  704 RMS= 0.87661E-03 Markov E=    -399.5412029     t=   333156.8
Qu      84287 E=     -400.8574744877 steps=  786 RMS= 0.96491E-03 Markov E=    -400.8509716     t=   333160.2
Qu      84288 E=     -386.1478973788 steps=  650 RMS= 0.95229E-03 Markov E=    -400.8574745     t=   333162.8
Qu      84289 E=     -384.8910230597 steps=  724 RMS= 0.85658E-03 Markov E=    -400.8574745     t=   333165.8
Qu      84290 E=     -402.2054241537 steps=  929 RMS= 0.58665E-03 Markov E=    -400.8574745     t=   333169.9
Qu      84291 E=     -387.0383469499 steps=  811 RMS= 0.75323E-03 Markov E=    -402.2054242     t=   333173.3
Qu      84292 E=     -391.2708402364 steps=  891 RMS= 0.94314E-03 Markov E=    -402.2054242     t=   333177.3
Qu      84293 E=     -388.7167034402 steps=  819 RMS= 0.88659E-03 Markov E=    -402.2054242     t=   333180.7
Qu      84294 E=     -402.2040454675 steps=  436 RMS= 0.94329E-03 Markov E=    -402.2054242     t=   333182.1
Qu      84295 E=     -401.6816368716 steps=  462 RMS= 0.53704E-03 Markov E=    -402.2040455     t=   333183.7
Qu      84296 E=     -375.3662836212 steps=  785 RMS= 0.91421E-03 Markov E=    -401.6816369     t=   333187.0
Qu      84297 E=     -383.1645586207 steps=  904 RMS= 0.85792E-03 Markov E=    -401.6816369     t=   333190.9
Qu      84298 E=     -390.3323323598 steps=  843 RMS= 0.83046E-03 Markov E=    -401.6816369     t=   333194.4
Qu      84299 E=     -394.5012509037 steps=  592 RMS= 0.98891E-03 Markov E=    -401.6816369     t=   333196.7
WARNING - Quench   84300  did not converge
Qu      84300 E=   946916.0536428146 steps=10000 RMS= 0.99733     Markov E=    -401.6816369     t=   333252.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84301  did not converge
Qu      84301 E=   426804.9090920307 steps= 6429 RMS= 0.17308E-02 Markov E=    -401.6816369     t=   333289.4
Qu      84302 E=     -376.0652151273 steps=  891 RMS= 0.99084E-03 Markov E=    -401.6816369     t=   333293.1
Qu      84303 E=     -391.2077108877 steps=  842 RMS= 0.93996E-03 Markov E=    -401.6816369     t=   333296.7
Qu      84304 E=     -401.6815405945 steps=  479 RMS= 0.91800E-03 Markov E=    -401.6816369     t=   333298.4
Qu      84305 E=     -402.2040420642 steps=  532 RMS= 0.85103E-03 Markov E=    -401.6815406     t=   333300.3
Qu      84306 E=     -402.2040590739 steps=  627 RMS= 0.72798E-03 Markov E=    -402.2040421     t=   333302.7
Qu      84307 E=     -396.0978311992 steps=  490 RMS= 0.90798E-03 Markov E=    -402.2040591     t=   333304.4
Qu      84308 E=     -401.2633245881 steps=  533 RMS= 0.93451E-03 Markov E=    -402.2040591     t=   333306.4
Qu      84309 E=     -381.2995761472 steps=  648 RMS= 0.94247E-03 Markov E=    -402.2040591     t=   333308.9
Qu      84310 E=     -402.2040254664 steps=  607 RMS= 0.90695E-03 Markov E=    -402.2040591     t=   333311.3
Qu      84311 E=     -402.2040545410 steps= 1054 RMS= 0.91897E-03 Markov E=    -402.2040255     t=   333316.1
Qu      84312 E=     -392.9381430042 steps=  778 RMS= 0.61269E-03 Markov E=    -402.2040545     t=   333319.4
Qu      84313 E=     -383.0958838187 steps=  647 RMS= 0.88501E-03 Markov E=    -402.2040545     t=   333321.8
Qu      84314 E=     -392.9366288506 steps=  992 RMS= 0.93538E-03 Markov E=    -402.2040545     t=   333326.2
Qu      84315 E=     -388.0641970864 steps=  571 RMS= 0.90761E-03 Markov E=    -402.2040545     t=   333328.3
Qu      84316 E=     -392.9370779450 steps=  755 RMS= 0.81454E-03 Markov E=    -402.2040545     t=   333331.5
Qu      84317 E=     -401.0399344666 steps=  863 RMS= 0.61565E-03 Markov E=    -402.2040545     t=   333335.4
Qu      84318 E=     -402.2040564350 steps=  654 RMS= 0.60798E-03 Markov E=    -402.2040545     t=   333338.1
Qu      84319 E=     -369.0671883730 steps=  683 RMS= 0.94352E-03 Markov E=    -402.2040564     t=   333340.9
Qu      84320 E=     -372.5993994365 steps=  760 RMS= 0.95924E-03 Markov E=    -402.2040564     t=   333344.0
Qu      84321 E=     -396.2070463648 steps=  513 RMS= 0.99585E-03 Markov E=    -402.2040564     t=   333345.9
Qu      84322 E=     -379.9623099275 steps= 1034 RMS= 0.91602E-03 Markov E=    -402.2040564     t=   333350.6
Qu      84323 E=     -398.1039056409 steps=  861 RMS= 0.79349E-03 Markov E=    -402.2040564     t=   333354.4
Qu      84324 E=     -397.4931823631 steps=  804 RMS= 0.95532E-03 Markov E=    -402.2040564     t=   333358.0
Qu      84325 E=     -402.2040182283 steps=  588 RMS= 0.91292E-03 Markov E=    -397.4931824     t=   333360.2
Qu      84326 E=     -402.2040587063 steps=  613 RMS= 0.87037E-03 Markov E=    -402.2040182     t=   333362.7
Qu      84327 E=     -400.4067356001 steps=  926 RMS= 0.51276E-03 Markov E=    -402.2040587     t=   333366.8
Qu      84328 E=     -401.0399451443 steps= 1023 RMS= 0.93635E-03 Markov E=    -402.2040587     t=   333371.5
Qu      84329 E=     -384.7923880680 steps=  670 RMS= 0.67434E-03 Markov E=    -402.2040587     t=   333374.1
Qu      84330 E=     -392.9366584489 steps=  685 RMS= 0.74218E-03 Markov E=    -402.2040587     t=   333376.9
Qu      84331 E=     -402.8848036697 steps=  679 RMS= 0.73105E-03 Markov E=    -402.2040587     t=   333379.7
Qu      84332 E=     -378.2934005941 steps=  981 RMS= 0.62823E-03 Markov E=    -402.8848037     t=   333384.0
Qu      84333 E=     -383.3211497291 steps=  742 RMS= 0.88002E-03 Markov E=    -402.8848037     t=   333387.1
Qu      84334 E=     -402.8846495590 steps=  546 RMS= 0.97587E-03 Markov E=    -402.8848037     t=   333389.2
Qu      84335 E=     -402.8846519079 steps=  817 RMS= 0.91009E-03 Markov E=    -402.8846496     t=   333392.9
Qu      84336 E=     -402.8859512722 steps=  538 RMS= 0.91626E-03 Markov E=    -402.8846519     t=   333394.9
Qu      84337 E=     -399.2554991032 steps=  665 RMS= 0.98016E-03 Markov E=    -402.8859513     t=   333397.6
Qu      84338 E=     -402.8846798475 steps=  798 RMS= 0.73676E-03 Markov E=    -402.8859513     t=   333401.0
Qu      84339 E=     -384.4927622439 steps=  494 RMS= 0.91622E-03 Markov E=    -402.8846798     t=   333402.7
Qu      84340 E=     -402.8846571130 steps=  770 RMS= 0.47166E-03 Markov E=    -402.8846798     t=   333406.0
WARNING - Quench   84341  did not converge
Qu      84341 E=  1018939.8350730030 steps=10000 RMS= 0.53199     Markov E=    -402.8846571     t=   333463.4
WARNING - Quench   84342  did not converge
Qu      84342 E=   601249.2245508254 steps=10000 RMS= 0.49207     Markov E=    -402.8846571     t=   333519.2
Qu      84343 E=     -392.1386882578 steps=  883 RMS= 0.88903E-03 Markov E=    -402.8846571     t=   333523.0
Qu      84344 E=     -402.8856729492 steps=  593 RMS= 0.99989E-03 Markov E=    -402.8846571     t=   333525.3
Qu      84345 E=     -401.9329100105 steps=  621 RMS= 0.96731E-03 Markov E=    -402.8856729     t=   333527.7
Qu      84346 E=     -401.9329731520 steps=  724 RMS= 0.99725E-03 Markov E=    -401.9329100     t=   333530.7
Qu      84347 E=     -393.1794500648 steps=  473 RMS= 0.61322E-03 Markov E=    -401.9329732     t=   333532.3
Qu      84348 E=     -385.6334652612 steps=  675 RMS= 0.71962E-03 Markov E=    -401.9329732     t=   333534.9
WARNING - Quench   84349  did not converge
Qu      84349 E=  1028298.5471715640 steps=10000 RMS= 0.21447     Markov E=    -401.9329732     t=   333593.2
Qu      84350 E=     -387.8459006158 steps=  771 RMS= 0.86013E-03 Markov E=    -401.9329732     t=   333596.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      84351 E=     -402.8876068845 steps=  679 RMS= 0.71527E-03 Markov E=    -401.9329732     t=   333599.2
Qu      84352 E=     -382.8420433729 steps=  705 RMS= 0.85222E-03 Markov E=    -402.8876069     t=   333602.1
Qu      84353 E=     -402.8846492490 steps=  513 RMS= 0.93966E-03 Markov E=    -402.8876069     t=   333603.9
Qu      84354 E=     -398.9548716462 steps=  432 RMS= 0.95635E-03 Markov E=    -402.8846492     t=   333605.3
Qu      84355 E=     1770.2763745611 steps=  733 RMS= 0.96333E-03 Markov E=    -402.8846492     t=   333608.5
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      84356 E=     -384.7008195701 steps=  795 RMS= 0.95981E-03 Markov E=    -402.8846492     t=   333611.8
Qu      84357 E=     -388.1127313533 steps=  645 RMS= 0.81501E-03 Markov E=    -402.8846492     t=   333614.4
Qu      84358 E=     -402.9190113634 steps=  753 RMS= 0.89480E-03 Markov E=    -402.8846492     t=   333617.7
Qu      84359 E=     -379.7110921632 steps=  590 RMS= 0.90525E-03 Markov E=    -402.9190114     t=   333619.9
Qu      84360 E=     -391.3006124933 steps=  842 RMS= 0.91296E-03 Markov E=    -402.9190114     t=   333623.5
Qu      84361 E=     -392.9820562196 steps=  607 RMS= 0.87607E-03 Markov E=    -402.9190114     t=   333625.8
Qu      84362 E=     -396.4407942129 steps=  915 RMS= 0.98354E-03 Markov E=    -402.9190114     t=   333629.9
Qu      84363 E=     -402.8846085485 steps=  834 RMS= 0.94354E-03 Markov E=    -402.9190114     t=   333633.6
Qu      84364 E=     -390.0567141133 steps=  759 RMS= 0.60184E-03 Markov E=    -402.8846085     t=   333636.8
Qu      84365 E=     -402.9190171274 steps=  670 RMS= 0.76517E-03 Markov E=    -402.8846085     t=   333639.4
Qu      84366 E=     -402.8846402912 steps=  560 RMS= 0.99479E-03 Markov E=    -402.9190171     t=   333641.6
Qu      84367 E=     2973.7024654636 steps=  868 RMS= 0.91723E-03 Markov E=    -402.8846403     t=   333645.5
Qu      84368 E=     -396.0217017399 steps=  921 RMS= 0.66727E-03 Markov E=    -402.8846403     t=   333649.7
Qu      84369 E=     -385.6123131428 steps=  849 RMS= 0.55314E-03 Markov E=    -402.8846403     t=   333653.3
Qu      84370 E=     2975.8391208925 steps=  707 RMS= 0.91794E-03 Markov E=    -402.8846403     t=   333656.2
Qu      84371 E=     2132.7936300640 steps=  668 RMS= 0.88714E-03 Markov E=    -402.8846403     t=   333659.0
Qu      84372 E=     -383.2088699173 steps=  727 RMS= 0.98333E-03 Markov E=    -402.8846403     t=   333661.9
Qu      84373 E=     -393.6928032211 steps=  771 RMS= 0.95741E-03 Markov E=    -402.8846403     t=   333665.2
Qu      84374 E=     -399.6016000598 steps=  818 RMS= 0.90244E-03 Markov E=    -402.8846403     t=   333668.7
Qu      84375 E=     -387.9606059463 steps=  737 RMS= 0.88409E-03 Markov E=    -402.8846403     t=   333671.7
Qu      84376 E=     -395.3980005052 steps=  692 RMS= 0.81159E-03 Markov E=    -402.8846403     t=   333674.4
Qu      84377 E=     -383.5775415654 steps=  498 RMS= 0.90522E-03 Markov E=    -402.8846403     t=   333676.2
Qu      84378 E=     -393.6883677170 steps=  851 RMS= 0.93720E-03 Markov E=    -402.8846403     t=   333679.8
Qu      84379 E=     -402.8846515116 steps=  525 RMS= 0.88065E-03 Markov E=    -402.8846403     t=   333681.8
Qu      84380 E=     -390.8649610970 steps=  780 RMS= 0.95255E-03 Markov E=    -402.8846515     t=   333685.1
Qu      84381 E=     -396.4944073225 steps=  704 RMS= 0.98929E-03 Markov E=    -402.8846515     t=   333688.0
Qu      84382 E=     -379.3752248368 steps=  702 RMS= 0.91813E-03 Markov E=    -402.8846515     t=   333690.9
Qu      84383 E=     -397.6783248646 steps=  513 RMS= 0.95086E-03 Markov E=    -402.8846515     t=   333692.7
Qu      84384 E=     -402.8846082388 steps=  593 RMS= 0.94245E-03 Markov E=    -402.8846515     t=   333695.0
Qu      84385 E=     -402.9884751603 steps=  744 RMS= 0.94893E-03 Markov E=    -402.8846082     t=   333698.1
Qu      84386 E=     -393.6930008696 steps=  628 RMS= 0.79346E-03 Markov E=    -402.9884752     t=   333700.5
Qu      84387 E=     -385.8424270358 steps=  773 RMS= 0.92080E-03 Markov E=    -402.9884752     t=   333703.6
Qu      84388 E=     -386.2152375483 steps=  736 RMS= 0.93678E-03 Markov E=    -402.9884752     t=   333706.6
Qu      84389 E=     -393.6930125665 steps=  790 RMS= 0.70696E-03 Markov E=    -402.9884752     t=   333709.9
Qu      84390 E=     -393.3857935639 steps=  914 RMS= 0.69232E-03 Markov E=    -402.9884752     t=   333713.8
Qu      84391 E=     -391.0419408128 steps=  562 RMS= 0.99445E-03 Markov E=    -402.9884752     t=   333715.8
Qu      84392 E=     -402.8846572283 steps=  776 RMS= 0.80667E-03 Markov E=    -402.9884752     t=   333719.1
Qu      84393 E=     -393.6941206262 steps=  587 RMS= 0.91846E-03 Markov E=    -402.8846572     t=   333721.3
Qu      84394 E=     -402.8846164066 steps=  430 RMS= 0.97582E-03 Markov E=    -402.8846572     t=   333722.7
Qu      84395 E=     -385.0060615785 steps=  792 RMS= 0.89383E-03 Markov E=    -402.8846164     t=   333726.1
Qu      84396 E=     -402.8845804336 steps=  407 RMS= 0.91595E-03 Markov E=    -402.8846164     t=   333727.4
Qu      84397 E=     -382.3934616445 steps=  857 RMS= 0.96105E-03 Markov E=    -402.8845804     t=   333730.9
Qu      84398 E=     -384.9248593495 steps=  779 RMS= 0.83046E-03 Markov E=    -402.8845804     t=   333734.1
Qu      84399 E=     -390.5711823481 steps=  724 RMS= 0.81589E-03 Markov E=    -402.8845804     t=   333737.0
Qu      84400 E=     -382.2380788311 steps=  682 RMS= 0.91625E-03 Markov E=    -402.8845804     t=   333739.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      84401 E=     -378.4279436186 steps=  697 RMS= 0.91259E-03 Markov E=    -402.8845804     t=   333742.6
Qu      84402 E=     -379.9870668237 steps=  876 RMS= 0.83155E-03 Markov E=    -402.8845804     t=   333746.5
Qu      84403 E=     -389.9105111418 steps=  647 RMS= 0.93173E-03 Markov E=    -402.8845804     t=   333749.1
Qu      84404 E=     -400.2182463656 steps=  589 RMS= 0.84742E-03 Markov E=    -402.8845804     t=   333751.4
Qu      84405 E=     -393.2273344316 steps=  865 RMS= 0.98639E-03 Markov E=    -402.8845804     t=   333755.1
Qu      84406 E=     -398.9939560757 steps=  426 RMS= 0.92194E-03 Markov E=    -402.8845804     t=   333756.5
WARNING - Quench   84407  did not converge
Qu      84407 E=   977150.5944231792 steps=10000 RMS= 0.64967     Markov E=    -402.8845804     t=   333813.2
Qu      84408 E=     -387.4789594725 steps=  781 RMS= 0.94929E-03 Markov E=    -402.8845804     t=   333816.3
Qu      84409 E=     -385.5039572820 steps=  959 RMS= 0.92226E-03 Markov E=    -402.8845804     t=   333820.4
Qu      84410 E=     -390.9721816383 steps=  456 RMS= 0.95485E-03 Markov E=    -402.8845804     t=   333821.9
Qu      84411 E=     -390.2347803372 steps=  489 RMS= 0.97210E-03 Markov E=    -402.8845804     t=   333823.5
Qu      84412 E=     -402.8846373687 steps=  450 RMS= 0.87297E-03 Markov E=    -402.8845804     t=   333825.0
Qu      84413 E=     -378.2904304648 steps=  832 RMS= 0.89684E-03 Markov E=    -402.8846374     t=   333828.5
Qu      84414 E=     -402.8846081591 steps=  455 RMS= 0.97191E-03 Markov E=    -402.8846374     t=   333830.0
Qu      84415 E=     -394.8373990705 steps=  690 RMS= 0.98019E-03 Markov E=    -402.8846082     t=   333832.7
Qu      84416 E=     -402.8846432743 steps=  477 RMS= 0.99267E-03 Markov E=    -402.8846082     t=   333834.3
Qu      84417 E=     -389.9079552445 steps=  586 RMS= 0.95907E-03 Markov E=    -402.8846433     t=   333836.5
Qu      84418 E=     -395.7149513294 steps=  443 RMS= 0.88949E-03 Markov E=    -402.8846433     t=   333837.9
Qu      84419 E=     2079.6341457156 steps=  732 RMS= 0.79198E-03 Markov E=    -402.8846433     t=   333841.0
Qu      84420 E=     -402.8846468383 steps=  459 RMS= 0.73819E-03 Markov E=    -402.8846433     t=   333842.5
Qu      84421 E=     -381.8593656271 steps=  866 RMS= 0.64978E-03 Markov E=    -402.8846468     t=   333846.2
Qu      84422 E=     -398.9566915911 steps=  490 RMS= 0.74595E-03 Markov E=    -402.8846468     t=   333847.8
Qu      84423 E=     -402.9466443443 steps=  535 RMS= 0.95627E-03 Markov E=    -402.8846468     t=   333849.8
Qu      84424 E=     2096.9714519564 steps=  534 RMS= 0.92052E-03 Markov E=    -402.9466443     t=   333851.8
Qu      84425 E=     -391.6270299089 steps=  753 RMS= 0.43802E-03 Markov E=    -402.9466443     t=   333854.8
Qu      84426 E=     -400.5703985702 steps=  699 RMS= 0.70342E-03 Markov E=    -402.9466443     t=   333857.7
Qu      84427 E=     -393.0825057672 steps=  622 RMS= 0.98960E-03 Markov E=    -402.9466443     t=   333860.2
Qu      84428 E=     -388.2511728246 steps=  796 RMS= 0.95928E-03 Markov E=    -402.9466443     t=   333863.6
Qu      84429 E=     -371.7791375142 steps=  720 RMS= 0.90962E-03 Markov E=    -402.9466443     t=   333866.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84430  did not converge
Qu      84430 E=  1028302.6208349820 steps= 9354 RMS= 0.28140E-01 Markov E=    -402.9466443     t=   333919.8
Qu      84431 E=     2974.1101782386 steps=  431 RMS= 0.78921E-03 Markov E=    -402.9466443     t=   333921.2
Qu      84432 E=     -390.5735875034 steps=  598 RMS= 0.81645E-03 Markov E=    -402.9466443     t=   333923.5
Qu      84433 E=     -382.4689936398 steps=  473 RMS= 0.98926E-03 Markov E=    -402.9466443     t=   333925.1
Qu      84434 E=     -399.8114146927 steps=  590 RMS= 0.90007E-03 Markov E=    -402.9466443     t=   333927.3
Qu      84435 E=     3303.1894760115 steps=  801 RMS= 0.92374E-03 Markov E=    -402.9466443     t=   333930.6
Qu      84436 E=     -402.8846001770 steps=  807 RMS= 0.94892E-03 Markov E=    -402.9466443     t=   333934.1
Qu      84437 E=     -395.0638212619 steps=  489 RMS= 0.86820E-03 Markov E=    -402.8846002     t=   333935.8
Qu      84438 E=     -393.6930198392 steps= 1019 RMS= 0.96878E-03 Markov E=    -402.8846002     t=   333940.3
Qu      84439 E=     -392.6929904966 steps=  518 RMS= 0.95229E-03 Markov E=    -402.8846002     t=   333942.1
Qu      84440 E=     -401.9329730509 steps=  709 RMS= 0.95715E-03 Markov E=    -402.8846002     t=   333945.0
Qu      84441 E=     -402.8844174746 steps=  712 RMS= 0.99710E-03 Markov E=    -402.8846002     t=   333947.9
Qu      84442 E=     -402.8846341844 steps=  813 RMS= 0.99219E-03 Markov E=    -402.8844175     t=   333950.8
Qu      84443 E=     -402.8844261761 steps=  764 RMS= 0.97089E-03 Markov E=    -402.8846342     t=   333953.5
Qu      84444 E=     -376.9346216370 steps=  653 RMS= 0.95312E-03 Markov E=    -402.8844262     t=   333955.6
Qu      84445 E=     -391.6646939665 steps=  585 RMS= 0.99149E-03 Markov E=    -402.8844262     t=   333957.4
Qu      84446 E=     -394.6078020041 steps=  770 RMS= 0.73816E-03 Markov E=    -402.8844262     t=   333960.0
Qu      84447 E=     -391.4025361669 steps=  474 RMS= 0.78059E-03 Markov E=    -402.8844262     t=   333961.3
Qu      84448 E=     -402.8846039514 steps=  706 RMS= 0.92005E-03 Markov E=    -402.8844262     t=   333963.8
Qu      84449 E=     -402.8846425523 steps=  633 RMS= 0.80665E-03 Markov E=    -402.8846040     t=   333965.9
Qu      84450 E=     -396.0214236367 steps=  777 RMS= 0.88113E-03 Markov E=    -402.8846426     t=   333968.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      84451 E=     -388.8216455965 steps=  993 RMS= 0.68843E-03 Markov E=    -402.8846426     t=   333972.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84452  did not converge
Qu      84452 E=     -402.8848918377 steps=  994 RMS= 0.27456E-02 Markov E=    -402.8846426     t=   333976.1
Qu      84453 E=     -394.2217691580 steps=  510 RMS= 0.89811E-03 Markov E=    -402.8848918     t=   333977.6
Qu      84454 E=     3286.5165977924 steps=  934 RMS= 0.94451E-03 Markov E=    -402.8848918     t=   333981.0
Qu      84455 E=     -395.5241966321 steps=  963 RMS= 0.86656E-03 Markov E=    -402.8848918     t=   333984.6
Qu      84456 E=     -402.8846250075 steps=  478 RMS= 0.91326E-03 Markov E=    -402.8848918     t=   333986.0
Qu      84457 E=     -384.6471513459 steps=  656 RMS= 0.74995E-03 Markov E=    -402.8846250     t=   333988.2
Qu      84458 E=     -402.8846251054 steps=  531 RMS= 0.97273E-03 Markov E=    -402.8846250     t=   333989.8
Qu      84459 E=     -401.3451642058 steps=  700 RMS= 0.72882E-03 Markov E=    -402.8846251     t=   333992.2
Qu      84460 E=     -402.8842981595 steps=  364 RMS= 0.98883E-03 Markov E=    -402.8846251     t=   333993.2
Qu      84461 E=     -387.4903005033 steps=  608 RMS= 0.85100E-03 Markov E=    -402.8842982     t=   333995.2
Qu      84462 E=     -400.8852759097 steps=  489 RMS= 0.90062E-03 Markov E=    -402.8842982     t=   333996.6
Qu      84463 E=     -387.9622338940 steps=  489 RMS= 0.96684E-03 Markov E=    -402.8842982     t=   333998.0
WARNING - Quench   84464  did not converge
Qu      84464 E=  1753101.3151159980 steps=10000 RMS=  1.1333     Markov E=    -402.8842982     t=   334041.4
Qu      84465 E=     -389.3815047897 steps=  558 RMS= 0.94629E-03 Markov E=    -402.8842982     t=   334043.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84466  did not converge
Qu      84466 E=     -402.8837855719 steps=  978 RMS= 0.73357E-02 Markov E=    -402.8842982     t=   334046.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84467  did not converge
Qu      84467 E=     1549.3069049388 steps=   91 RMS=  20537.     Markov E=    -402.8837856     t=   334047.8
THR   3 in SEG  1 has failed the amide bond check with angle98.703 IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle60.694 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      84468 E=     -402.8846509462 steps=  557 RMS= 0.97051E-03 Markov E=    -402.8837856     t=   334049.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84469  did not converge
Qu      84469 E=     -398.7012327099 steps=  996 RMS= 0.68763E-01 Markov E=    -402.8846509     t=   334053.3
Qu      84470 E=     -402.8846137367 steps=  650 RMS= 0.91341E-03 Markov E=    -402.8846509     t=   334055.5
Qu      84471 E=     -402.8845068003 steps=  576 RMS= 0.95868E-03 Markov E=    -402.8846137     t=   334057.3
Qu      84472 E=     -395.7149442733 steps=  464 RMS= 0.99044E-03 Markov E=    -402.8845068     t=   334058.7
Qu      84473 E=     -380.9177549661 steps=  722 RMS= 0.93004E-03 Markov E=    -402.8845068     t=   334061.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84474  did not converge
Qu      84474 E=     -394.6639360797 steps=  990 RMS= 0.17118E-01 Markov E=    -402.8845068     t=   334065.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84475  did not converge
Qu      84475 E=   418894.3505388247 steps= 7724 RMS= 0.62223E-02 Markov E=    -402.8845068     t=   334099.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84476  did not converge
Qu      84476 E=   414867.8072459691 steps= 9334 RMS= 0.49665E-02 Markov E=    -402.8845068     t=   334141.4
Qu      84477 E=     -389.9116859958 steps=  508 RMS= 0.80920E-03 Markov E=    -402.8845068     t=   334143.0
Qu      84478 E=     -394.1549127037 steps=  817 RMS= 0.77980E-03 Markov E=    -402.8845068     t=   334145.9
Qu      84479 E=   146659.7795930656 steps= 4670 RMS= 0.96053E-03 Markov E=    -402.8845068     t=   334166.6
Qu      84480 E=     -395.8894154403 steps=  681 RMS= 0.98118E-03 Markov E=    -402.8845068     t=   334168.9
Qu      84481 E=     -396.4489311551 steps=  622 RMS= 0.97024E-03 Markov E=    -402.8845068     t=   334170.9
Qu      84482 E=     -385.3107772219 steps=  821 RMS= 0.95777E-03 Markov E=    -402.8845068     t=   334173.9
Qu      84483 E=     -381.4060485661 steps=  675 RMS= 0.86793E-03 Markov E=    -402.8845068     t=   334176.0
Qu      84484 E=     -402.8845008982 steps=  533 RMS= 0.75974E-03 Markov E=    -402.8845068     t=   334177.6
Qu      84485 E=     -402.8846223344 steps=  509 RMS= 0.85958E-03 Markov E=    -402.8845009     t=   334179.2
Qu      84486 E=     -398.6172086382 steps=  490 RMS= 0.99303E-03 Markov E=    -402.8846223     t=   334180.7
Qu      84487 E=     -393.0860600239 steps=  548 RMS= 0.92201E-03 Markov E=    -402.8846223     t=   334182.4
Qu      84488 E=     -399.7985643605 steps=  467 RMS= 0.94188E-03 Markov E=    -402.8846223     t=   334183.7
Qu      84489 E=     -392.4392153765 steps=  466 RMS= 0.97956E-03 Markov E=    -402.8846223     t=   334185.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84490  did not converge
Qu      84490 E=     -378.3234664699 steps=  997 RMS= 0.51904E-02 Markov E=    -402.8846223     t=   334188.8
Qu      84491 E=     -388.2931483044 steps=  565 RMS= 0.91287E-03 Markov E=    -402.8846223     t=   334190.6
Qu      84492 E=     -393.9707808126 steps=  940 RMS= 0.97085E-03 Markov E=    -402.8846223     t=   334194.0
Qu      84493 E=     -380.0894055415 steps=  669 RMS= 0.90013E-03 Markov E=    -402.8846223     t=   334196.2
Qu      84494 E=     -384.9000854156 steps=  938 RMS= 0.62862E-03 Markov E=    -402.8846223     t=   334199.5
Qu      84495 E=     -393.6929725037 steps=  714 RMS= 0.90907E-03 Markov E=    -402.8846223     t=   334201.9
Qu      84496 E=     -393.6929924743 steps=  781 RMS= 0.84820E-03 Markov E=    -402.8846223     t=   334204.5
Qu      84497 E=     -402.8877984738 steps=  915 RMS= 0.93020E-03 Markov E=    -402.8846223     t=   334207.9
Qu      84498 E=     -402.8866296340 steps=  773 RMS= 0.99731E-03 Markov E=    -402.8877985     t=   334210.6
Qu      84499 E=     -392.0626868739 steps=  656 RMS= 0.97585E-03 Markov E=    -402.8866296     t=   334212.8
Qu      84500 E=     -402.8846395946 steps=  710 RMS= 0.86598E-03 Markov E=    -402.8866296     t=   334215.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      84501 E=     -379.8548813516 steps=  910 RMS= 0.72370E-03 Markov E=    -402.8846396     t=   334218.5
Qu      84502 E=     -402.8846341964 steps=  663 RMS= 0.98282E-03 Markov E=    -402.8846396     t=   334220.7
Qu      84503 E=     -402.8846333752 steps=  735 RMS= 0.86357E-03 Markov E=    -402.8846342     t=   334223.3
Qu      84504 E=     -402.8846195970 steps=  460 RMS= 0.95559E-03 Markov E=    -402.8846334     t=   334224.7
Qu      84505 E=   148501.0230387787 steps= 6443 RMS= 0.92847E-03 Markov E=    -402.8846196     t=   334252.5
Qu      84506 E=     -377.9565887665 steps=  852 RMS= 0.87739E-03 Markov E=    -402.8846196     t=   334255.5
Qu      84507 E=     -402.8846494932 steps=  446 RMS= 0.72606E-03 Markov E=    -402.8846196     t=   334256.8
Qu      84508 E=     -393.6952489200 steps=  760 RMS= 0.95093E-03 Markov E=    -402.8846495     t=   334259.4
Qu      84509 E=     -402.8846036184 steps=  467 RMS= 0.98894E-03 Markov E=    -402.8846495     t=   334260.7
Qu      84510 E=     -402.8846328025 steps=  839 RMS= 0.99556E-03 Markov E=    -402.8846036     t=   334263.8
Qu      84511 E=     -402.8846132620 steps=  663 RMS= 0.82202E-03 Markov E=    -402.8846328     t=   334266.1
Qu      84512 E=     -386.6978463733 steps=  940 RMS= 0.61706E-03 Markov E=    -402.8846133     t=   334269.4
Qu      84513 E=     -388.5468300375 steps=  831 RMS= 0.75394E-03 Markov E=    -402.8846133     t=   334272.2
Qu      84514 E=     -381.7342277111 steps=  601 RMS= 0.64913E-03 Markov E=    -402.8846133     t=   334274.1
Qu      84515 E=     -400.7437430431 steps=  858 RMS= 0.85910E-03 Markov E=    -402.8846133     t=   334277.2
Qu      84516 E=     -402.8845394367 steps=  583 RMS= 0.81086E-03 Markov E=    -402.8846133     t=   334279.2
Qu      84517 E=     -402.8846224385 steps=  666 RMS= 0.83053E-03 Markov E=    -402.8845394     t=   334281.4
Qu      84518 E=     -400.9305682247 steps=  987 RMS= 0.96558E-03 Markov E=    -402.8846224     t=   334285.1
Qu      84519 E=     -384.6471347639 steps=  793 RMS= 0.93352E-03 Markov E=    -402.8846224     t=   334287.8
Qu      84520 E=     -389.6405831513 steps=  730 RMS= 0.92467E-03 Markov E=    -402.8846224     t=   334290.4
Qu      84521 E=     -381.6628114933 steps=  843 RMS= 0.46254E-03 Markov E=    -402.8846224     t=   334293.3
Qu      84522 E=     -402.8845262935 steps=  792 RMS= 0.95246E-03 Markov E=    -402.8846224     t=   334296.2
Qu      84523 E=     -401.9327455287 steps=  673 RMS= 0.92538E-03 Markov E=    -402.8845263     t=   334298.4
Qu      84524 E=     -402.8846314469 steps=  596 RMS= 0.91219E-03 Markov E=    -402.8845263     t=   334300.4
Qu      84525 E=     -393.2574431954 steps=  880 RMS= 0.73442E-03 Markov E=    -402.8846314     t=   334303.6
Qu      84526 E=     -402.8845677795 steps=  445 RMS= 0.88816E-03 Markov E=    -402.8846314     t=   334304.9
Qu      84527 E=     -402.8846190182 steps=  509 RMS= 0.96248E-03 Markov E=    -402.8845678     t=   334306.5
Qu      84528 E=     4153.5100961605 steps= 1223 RMS= 0.99793E-03 Markov E=    -402.8846190     t=   334311.3
Qu      84529 E=     -402.8846577114 steps=  885 RMS= 0.97469E-03 Markov E=    -402.8846190     t=   334314.5
Qu      84530 E=     -402.8846367901 steps=  448 RMS= 0.82132E-03 Markov E=    -402.8846577     t=   334315.8
Qu      84531 E=     -402.9190120888 steps=  500 RMS= 0.93041E-03 Markov E=    -402.8846368     t=   334317.3
Qu      84532 E=     -383.2891671604 steps=  714 RMS= 0.94174E-03 Markov E=    -402.9190121     t=   334319.6
Qu      84533 E=     -393.6930003017 steps=  852 RMS= 0.93083E-03 Markov E=    -402.9190121     t=   334323.2
Qu      84534 E=     -394.6656491285 steps=  701 RMS= 0.90687E-03 Markov E=    -402.9190121     t=   334325.9
Qu      84535 E=     -398.6172156515 steps=  655 RMS= 0.79332E-03 Markov E=    -402.9190121     t=   334328.5
Qu      84536 E=     -389.0306210853 steps=  674 RMS= 0.95576E-03 Markov E=    -402.9190121     t=   334331.1
Qu      84537 E=     2967.1088284946 steps=  695 RMS= 0.98353E-03 Markov E=    -402.9190121     t=   334333.9
Qu      84538 E=     2089.5503051027 steps=  568 RMS= 0.76258E-03 Markov E=    -402.9190121     t=   334336.0
Qu      84539 E=     -401.7207552250 steps=  694 RMS= 0.94499E-03 Markov E=    -402.9190121     t=   334338.8
Qu      84540 E=     -398.9548629612 steps=  654 RMS= 0.94946E-03 Markov E=    -402.9190121     t=   334341.2
Qu      84541 E=     -377.5124500801 steps=  429 RMS= 0.99102E-03 Markov E=    -402.9190121     t=   334342.5
Qu      84542 E=     -402.8846491473 steps=  530 RMS= 0.87152E-03 Markov E=    -402.9190121     t=   334344.1
Qu      84543 E=     -402.8846091712 steps=  427 RMS= 0.96035E-03 Markov E=    -402.8846491     t=   334345.4
WARNING - Quench   84544  did not converge
Qu      84544 E=  1714754.8462778700 steps=10000 RMS= 0.86215     Markov E=    -402.8846092     t=   334390.5
Qu      84545 E=     -402.8842716754 steps=  628 RMS= 0.93437E-03 Markov E=    -402.8846092     t=   334392.6
Qu      84546 E=     -391.7337455732 steps=  803 RMS= 0.58267E-03 Markov E=    -402.8842717     t=   334395.4
Qu      84547 E=     -402.8846290401 steps=  609 RMS= 0.92083E-03 Markov E=    -402.8842717     t=   334397.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84548  did not converge
Qu      84548 E=   557297.8133100673 steps= 4525 RMS= 0.13878E-01 Markov E=    -402.8846290     t=   334417.5
Qu      84549 E=     -402.8846533320 steps=  640 RMS= 0.73652E-03 Markov E=    -402.8846290     t=   334419.6
Qu      84550 E=     -402.8846374969 steps=  496 RMS= 0.91959E-03 Markov E=    -402.8846533     t=   334421.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      84551 E=     -395.9536800161 steps=  718 RMS= 0.89318E-03 Markov E=    -402.8846375     t=   334423.6
WARNING - Quench   84552  did not converge
Qu      84552 E=   414068.2813164093 steps=10000 RMS= 0.78077     Markov E=    -402.8846375     t=   334467.7
Qu      84553 E=     -381.3358754664 steps=  596 RMS= 0.66723E-03 Markov E=    -402.8846375     t=   334469.6
Qu      84554 E=     -402.8846352124 steps=  672 RMS= 0.99264E-03 Markov E=    -402.8846375     t=   334471.9
Qu      84555 E=     -392.2556006930 steps=  608 RMS= 0.77369E-03 Markov E=    -402.8846352     t=   334473.9
Qu      84556 E=     -393.6930039882 steps=  609 RMS= 0.85191E-03 Markov E=    -402.8846352     t=   334475.8
Qu      84557 E=     -402.8846318462 steps=  411 RMS= 0.98385E-03 Markov E=    -402.8846352     t=   334477.0
Qu      84558 E=     -402.8846000383 steps=  708 RMS= 0.88413E-03 Markov E=    -402.8846318     t=   334479.4
Qu      84559 E=     -402.8843953478 steps=  426 RMS= 0.69659E-03 Markov E=    -402.8846000     t=   334480.6
Qu      84560 E=     -402.8845959168 steps=  796 RMS= 0.65251E-03 Markov E=    -402.8843953     t=   334483.5
Qu      84561 E=     -390.5097495488 steps=  922 RMS= 0.95164E-03 Markov E=    -402.8845959     t=   334486.9
Qu      84562 E=     -394.2755810643 steps=  701 RMS= 0.96025E-03 Markov E=    -402.8845959     t=   334489.2
Qu      84563 E=     -393.3474988279 steps=  943 RMS= 0.66413E-03 Markov E=    -402.8845959     t=   334492.6
Qu      84564 E=     -386.5917083320 steps= 1267 RMS= 0.95290E-03 Markov E=    -402.8845959     t=   334497.6
Qu      84565 E=     -379.2793531573 steps=  590 RMS= 0.89127E-03 Markov E=    -402.8845959     t=   334499.5
Qu      84566 E=     -402.8846327745 steps=  402 RMS= 0.66422E-03 Markov E=    -402.8845959     t=   334500.6
Qu      84567 E=     -397.1948105197 steps=  509 RMS= 0.79321E-03 Markov E=    -402.8846328     t=   334502.1
Qu      84568 E=     -402.8845746424 steps=  317 RMS= 0.84186E-03 Markov E=    -402.8846328     t=   334503.0
Qu      84569 E=     -393.6930349880 steps= 1020 RMS= 0.55903E-03 Markov E=    -402.8845746     t=   334506.7
Qu      84570 E=     -402.8846537399 steps=  475 RMS= 0.83069E-03 Markov E=    -402.8845746     t=   334508.1
Qu      84571 E=     -392.0905596160 steps=  760 RMS= 0.95122E-03 Markov E=    -402.8846537     t=   334510.7
Qu      84572 E=     -381.3828491919 steps=  681 RMS= 0.74600E-03 Markov E=    -402.8846537     t=   334513.0
Qu      84573 E=     -391.7799963529 steps=  614 RMS= 0.86580E-03 Markov E=    -402.8846537     t=   334515.0
Qu      84574 E=     -402.8846444337 steps=  528 RMS= 0.91830E-03 Markov E=    -402.8846537     t=   334516.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84575  did not converge
Qu      84575 E=  1008553.2026996510 steps= 9087 RMS= 0.17175E-01 Markov E=    -402.8846444     t=   334558.4
Qu      84576 E=     -398.7413518839 steps=  912 RMS= 0.99347E-03 Markov E=    -402.8846444     t=   334561.7
Qu      84577 E=     -398.9548504749 steps=  435 RMS= 0.92687E-03 Markov E=    -402.8846444     t=   334562.9
Qu      84578 E=     2970.0388863942 steps=  462 RMS= 0.90217E-03 Markov E=    -402.8846444     t=   334564.2
Qu      84579 E=     -402.8846455584 steps=  479 RMS= 0.93245E-03 Markov E=    -402.8846444     t=   334565.7
Qu      84580 E=     -402.8846487964 steps=  439 RMS= 0.75320E-03 Markov E=    -402.8846456     t=   334566.9
Qu      84581 E=     -390.1820150293 steps=  749 RMS= 0.72942E-03 Markov E=    -402.8846488     t=   334569.4
Qu      84582 E=     -402.8846140211 steps=  460 RMS= 0.87318E-03 Markov E=    -402.8846488     t=   334570.8
Qu      84583 E=     -402.2040203286 steps=  411 RMS= 0.95563E-03 Markov E=    -402.8846140     t=   334571.9
Qu      84584 E=     3272.9897196583 steps=  527 RMS= 0.99883E-03 Markov E=    -402.8846140     t=   334573.5
Qu      84585 E=     -387.9040468716 steps=  563 RMS= 0.79392E-03 Markov E=    -402.8846140     t=   334575.3
Qu      84586 E=     -402.8846437410 steps=  453 RMS= 0.90028E-03 Markov E=    -402.8846140     t=   334576.6
Qu      84587 E=     -402.8845704568 steps=  399 RMS= 0.51248E-03 Markov E=    -402.8846437     t=   334577.7
Qu      84588 E=     -393.6463437221 steps=  695 RMS= 0.59987E-03 Markov E=    -402.8845705     t=   334580.0
Qu      84589 E=     -402.8846647116 steps=  415 RMS= 0.73066E-03 Markov E=    -402.8845705     t=   334581.2
Qu      84590 E=     -389.8761032348 steps=  569 RMS= 0.96332E-03 Markov E=    -402.8846647     t=   334583.0
Qu      84591 E=     -402.8846204012 steps=  636 RMS= 0.92883E-03 Markov E=    -402.8846647     t=   334585.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84592  did not converge
Qu      84592 E=   403102.8774883675 steps= 7585 RMS= 0.34543E-02 Markov E=    -402.8846204     t=   334619.5
Qu      84593 E=     -394.0975270705 steps= 1024 RMS= 0.94389E-03 Markov E=    -402.8846204     t=   334623.2
Qu      84594 E=     -386.3081215171 steps=  532 RMS= 0.92872E-03 Markov E=    -402.8846204     t=   334624.9
Qu      84595 E=     -402.8846354144 steps=  509 RMS= 0.92648E-03 Markov E=    -402.8846204     t=   334626.4
Qu      84596 E=     -391.1683311791 steps=  928 RMS= 0.96250E-03 Markov E=    -402.8846354     t=   334629.7
Qu      84597 E=     -384.9985129201 steps=  555 RMS= 0.98045E-03 Markov E=    -402.8846354     t=   334631.4
Qu      84598 E=     -385.4723210911 steps=  742 RMS= 0.99262E-03 Markov E=    -402.8846354     t=   334633.9
Qu      84599 E=     -396.6459700572 steps=  667 RMS= 0.99332E-03 Markov E=    -402.8846354     t=   334636.1
Qu      84600 E=     -390.1068292350 steps=  970 RMS= 0.97398E-03 Markov E=    -402.8846354     t=   334639.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      84601 E=     -403.1108706703 steps=  719 RMS= 0.74016E-03 Markov E=    -402.8846354     t=   334642.3
Qu      84602 E=     -383.9492136059 steps=  809 RMS= 0.98347E-03 Markov E=    -403.1108707     t=   334644.9
Qu      84603 E=   147691.2399008306 steps= 4269 RMS= 0.81034E-03 Markov E=    -403.1108707     t=   334662.8
Qu      84604 E=     -396.4735466267 steps=  676 RMS= 0.93205E-03 Markov E=    -403.1108707     t=   334665.2
Qu      84605 E=     -372.3431652388 steps= 1066 RMS= 0.91756E-03 Markov E=    -403.1108707     t=   334668.8
Qu      84606 E=     -398.7412519093 steps=  634 RMS= 0.92484E-03 Markov E=    -403.1108707     t=   334670.9
Qu      84607 E=   147690.8926932784 steps= 4643 RMS= 0.87663E-03 Markov E=    -403.1108707     t=   334690.4
Qu      84608 E=     -387.2358902537 steps=  647 RMS= 0.89611E-03 Markov E=    -403.1108707     t=   334692.5
Qu      84609 E=     -397.9161881837 steps=  459 RMS= 0.97358E-03 Markov E=    -403.1108707     t=   334693.9
Qu      84610 E=     3276.5026935212 steps=  738 RMS= 0.91841E-03 Markov E=    -403.1108707     t=   334696.4
Qu      84611 E=     -400.4969809766 steps=  701 RMS= 0.87778E-03 Markov E=    -403.1108707     t=   334698.8
Qu      84612 E=     -402.8846833723 steps=  778 RMS= 0.49229E-03 Markov E=    -403.1108707     t=   334701.5
Qu      84613 E=     -369.6684846722 steps=  514 RMS= 0.97626E-03 Markov E=    -403.1108707     t=   334703.1
Qu      84614 E=     -388.2414703856 steps=  751 RMS= 0.97765E-03 Markov E=    -403.1108707     t=   334705.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84615  did not converge
Qu      84615 E=   418894.3505230059 steps= 6721 RMS= 0.54381E-02 Markov E=    -403.1108707     t=   334736.3
Qu      84616 E=     -402.8859821376 steps=  451 RMS= 0.87516E-03 Markov E=    -403.1108707     t=   334737.6
Qu      84617 E=     -402.8846541690 steps=  533 RMS= 0.94689E-03 Markov E=    -402.8859821     t=   334739.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84618  did not converge
Qu      84618 E=   557289.0818556119 steps= 6614 RMS= 0.25097E-02 Markov E=    -402.8846542     t=   334769.5
Qu      84619 E=     -398.6172239572 steps=  528 RMS= 0.98354E-03 Markov E=    -402.8846542     t=   334771.2
Qu      84620 E=     -386.7783092883 steps=  373 RMS= 0.95601E-03 Markov E=    -402.8846542     t=   334772.2
Qu      84621 E=     -401.9370501143 steps=  864 RMS= 0.83656E-03 Markov E=    -402.8846542     t=   334775.3
Qu      84622 E=     -399.3271362235 steps=  473 RMS= 0.76522E-03 Markov E=    -401.9370501     t=   334776.7
Qu      84623 E=     -384.9796545810 steps=  626 RMS= 0.77101E-03 Markov E=    -401.9370501     t=   334778.7
Qu      84624 E=     -390.8990174202 steps=  783 RMS= 0.81440E-03 Markov E=    -401.9370501     t=   334781.4
Qu      84625 E=     -390.3029484326 steps=  923 RMS= 0.97060E-03 Markov E=    -401.9370501     t=   334784.7
Qu      84626 E=     -401.9328089905 steps=  665 RMS= 0.95647E-03 Markov E=    -401.9370501     t=   334786.9
Qu      84627 E=     -381.9578754308 steps=  876 RMS= 0.85795E-03 Markov E=    -401.9328090     t=   334790.0
Qu      84628 E=     -402.8385092987 steps=  626 RMS= 0.87340E-03 Markov E=    -401.9328090     t=   334792.1
Qu      84629 E=     -401.7156436048 steps=  484 RMS= 0.96732E-03 Markov E=    -402.8385093     t=   334793.6
Qu      84630 E=     -394.7056600054 steps=  893 RMS= 0.65427E-03 Markov E=    -401.7156436     t=   334796.8
Qu      84631 E=     -392.7245460719 steps=  741 RMS= 0.84717E-03 Markov E=    -401.7156436     t=   334799.3
Qu      84632 E=     -401.6060311559 steps=  685 RMS= 0.66397E-03 Markov E=    -401.7156436     t=   334801.6
Qu      84633 E=     -390.7639743056 steps=  684 RMS= 0.76185E-03 Markov E=    -401.6060312     t=   334803.9
Qu      84634 E=     -392.7209165819 steps=  600 RMS= 0.71946E-03 Markov E=    -401.6060312     t=   334805.7
Qu      84635 E=     -392.0296391062 steps=  525 RMS= 0.99957E-03 Markov E=    -401.6060312     t=   334807.3
Qu      84636 E=     -401.9329629185 steps=  605 RMS= 0.95105E-03 Markov E=    -401.6060312     t=   334809.3
Qu      84637 E=     -372.6171929025 steps=  856 RMS= 0.97273E-03 Markov E=    -401.9329629     t=   334812.2
Qu      84638 E=     -402.8846477052 steps=  706 RMS= 0.72448E-03 Markov E=    -401.9329629     t=   334814.6
Qu      84639 E=     -387.4281534796 steps=  656 RMS= 0.91558E-03 Markov E=    -402.8846477     t=   334816.8
WARNING - Quench   84640  did not converge
Qu      84640 E=  1009738.4021959980 steps=10000 RMS=  1.6746     Markov E=    -402.8846477     t=   334859.6
Qu      84641 E=     -402.8846454797 steps=  605 RMS= 0.88034E-03 Markov E=    -402.8846477     t=   334861.6
Qu      84642 E=     -401.4237983047 steps=  727 RMS= 0.92395E-03 Markov E=    -402.8846455     t=   334864.1
Qu      84643 E=     -390.2751559161 steps=  433 RMS= 0.89720E-03 Markov E=    -402.8846455     t=   334865.3
Qu      84644 E=     -395.2490825006 steps=  644 RMS= 0.78112E-03 Markov E=    -402.8846455     t=   334867.5
Qu      84645 E=     -393.6383467172 steps=  841 RMS= 0.88135E-03 Markov E=    -402.8846455     t=   334870.4
Qu      84646 E=     -394.7082690306 steps=  940 RMS= 0.88957E-03 Markov E=    -402.8846455     t=   334873.8
Qu      84647 E=     -391.7450774281 steps=  901 RMS= 0.91409E-03 Markov E=    -402.8846455     t=   334877.0
Qu      84648 E=     -387.0657188266 steps=  626 RMS= 0.89084E-03 Markov E=    -402.8846455     t=   334879.1
Qu      84649 E=     -381.9839407259 steps=  665 RMS= 0.74534E-03 Markov E=    -402.8846455     t=   334881.2
Qu      84650 E=     -391.9559829082 steps=  655 RMS= 0.92807E-03 Markov E=    -402.8846455     t=   334883.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      84651 E=     -387.7525768826 steps=  593 RMS= 0.76580E-03 Markov E=    -402.8846455     t=   334885.3
Qu      84652 E=     -391.9559913120 steps=  497 RMS= 0.92346E-03 Markov E=    -402.8846455     t=   334886.8
Qu      84653 E=     -402.8846197000 steps=  774 RMS= 0.75944E-03 Markov E=    -402.8846455     t=   334889.6
Qu      84654 E=     -390.7080093636 steps=  496 RMS= 0.99647E-03 Markov E=    -402.8846197     t=   334891.1
Qu      84655 E=     -402.8845398904 steps=  564 RMS= 0.88818E-03 Markov E=    -402.8846197     t=   334892.9
Qu      84656 E=     -385.3864544113 steps=  639 RMS= 0.95639E-03 Markov E=    -402.8845399     t=   334895.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84657  did not converge
Qu      84657 E=     -390.3189876746 steps=  997 RMS= 0.14928E-01 Markov E=    -402.8845399     t=   334898.7
Qu      84658 E=     -391.4163294483 steps=  640 RMS= 0.95811E-03 Markov E=    -402.8845399     t=   334900.9
Qu      84659 E=     -384.2052374203 steps=  495 RMS= 0.99708E-03 Markov E=    -402.8845399     t=   334902.4
Qu      84660 E=     -402.8846026122 steps=  424 RMS= 0.89825E-03 Markov E=    -402.8845399     t=   334903.6
Qu      84661 E=     3278.1389857716 steps=  433 RMS= 0.80424E-03 Markov E=    -402.8846026     t=   334904.8
Qu      84662 E=     -402.8846154870 steps=  674 RMS= 0.87973E-03 Markov E=    -402.8846026     t=   334907.2
Qu      84663 E=     -398.6171669279 steps=  740 RMS= 0.78400E-03 Markov E=    -402.8846155     t=   334909.7
Qu      84664 E=     -388.9806625144 steps=  652 RMS= 0.85617E-03 Markov E=    -398.6171669     t=   334912.0
Qu      84665 E=     -384.2055108387 steps=  656 RMS= 0.82930E-03 Markov E=    -398.6171669     t=   334914.1
Qu      84666 E=     -397.0439848155 steps=  636 RMS= 0.91745E-03 Markov E=    -398.6171669     t=   334916.3
Qu      84667 E=     -384.4564724033 steps=  949 RMS= 0.91687E-03 Markov E=    -398.6171669     t=   334919.8
Qu      84668 E=     -384.9936254632 steps=  818 RMS= 0.68138E-03 Markov E=    -398.6171669     t=   334922.6
Qu      84669 E=     -383.9404341967 steps=  641 RMS= 0.96893E-03 Markov E=    -398.6171669     t=   334924.6
Qu      84670 E=     -397.0430383289 steps=  655 RMS= 0.99328E-03 Markov E=    -398.6171669     t=   334926.8
Qu      84671 E=     -388.8301283450 steps=  637 RMS= 0.96811E-03 Markov E=    -397.0430383     t=   334928.9
Qu      84672 E=     -397.0440584076 steps=  523 RMS= 0.94625E-03 Markov E=    -397.0430383     t=   334930.5
Qu      84673 E=     3283.1608956028 steps=  953 RMS= 0.92605E-03 Markov E=    -397.0440584     t=   334933.9
Qu      84674 E=     -389.5950058218 steps=  453 RMS= 0.90065E-03 Markov E=    -397.0440584     t=   334935.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84675  did not converge
Qu      84675 E=   606973.4982409314 steps=  677 RMS=  12.726     Markov E=    -397.0440584     t=   334938.4
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      84676 E=   146412.2493816583 steps= 4965 RMS= 0.87514E-03 Markov E=    -397.0440584     t=   334959.4
Qu      84677 E=     -395.3534173377 steps=  424 RMS= 0.86603E-03 Markov E=    -397.0440584     t=   334960.6
Qu      84678 E=     -398.0075342929 steps=  943 RMS= 0.87888E-03 Markov E=    -397.0440584     t=   334964.1
Qu      84679 E=     -388.3895421434 steps=  547 RMS= 0.74890E-03 Markov E=    -398.0075343     t=   334965.7
Qu      84680 E=     -394.6791512312 steps=  698 RMS= 0.90270E-03 Markov E=    -398.0075343     t=   334968.1
Qu      84681 E=     -377.8957401658 steps=  844 RMS= 0.95915E-03 Markov E=    -398.0075343     t=   334971.0
Qu      84682 E=     -398.0137177878 steps=  498 RMS= 0.94451E-03 Markov E=    -398.0075343     t=   334972.5
Qu      84683 E=     -396.2965372630 steps=  429 RMS= 0.78409E-03 Markov E=    -398.0137178     t=   334973.7
Qu      84684 E=     -388.3895476133 steps=  574 RMS= 0.94543E-03 Markov E=    -398.0137178     t=   334975.4
Qu      84685 E=     -385.1302206023 steps=  508 RMS= 0.80774E-03 Markov E=    -398.0137178     t=   334976.9
Qu      84686 E=     -395.0365787809 steps=  444 RMS= 0.87874E-03 Markov E=    -398.0137178     t=   334978.2
Qu      84687 E=     -377.4552445980 steps=  925 RMS= 0.75363E-03 Markov E=    -395.0365788     t=   334981.5
Qu      84688 E=     -385.6699628574 steps=  824 RMS= 0.86020E-03 Markov E=    -395.0365788     t=   334984.4
Qu      84689 E=     -333.9317107776 steps=  466 RMS= 0.88759E-03 Markov E=    -395.0365788     t=   334985.8
Qu      84690 E=     -392.3360502650 steps=  480 RMS= 0.95162E-03 Markov E=    -395.0365788     t=   334987.2
Qu      84691 E=     -381.9478367229 steps=  529 RMS= 0.98728E-03 Markov E=    -395.0365788     t=   334988.7
Qu      84692 E=     -385.6045904342 steps=  518 RMS= 0.94793E-03 Markov E=    -395.0365788     t=   334990.3
Qu      84693 E=     -389.0502242177 steps=  764 RMS= 0.89915E-03 Markov E=    -395.0365788     t=   334992.7
WARNING - Quench   84694  did not converge
Qu      84694 E=   974552.7686152786 steps=10000 RMS=  1.8829     Markov E=    -395.0365788     t=   335037.7
Qu      84695 E=     -387.2264613568 steps=  586 RMS= 0.95416E-03 Markov E=    -395.0365788     t=   335039.5
Qu      84696 E=     -393.2884227765 steps=  399 RMS= 0.96990E-03 Markov E=    -395.0365788     t=   335040.6
Qu      84697 E=     -375.9865327239 steps= 1140 RMS= 0.82652E-03 Markov E=    -395.0365788     t=   335044.6
Qu      84698 E=     -395.0365958228 steps=  595 RMS= 0.76720E-03 Markov E=    -395.0365788     t=   335046.6
Qu      84699 E=     -388.4271056974 steps=  780 RMS= 0.99465E-03 Markov E=    -395.0365958     t=   335049.2
Qu      84700 E=     -379.7460023428 steps=  989 RMS= 0.83082E-03 Markov E=    -395.0365958     t=   335052.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      84701 E=     -389.9969853236 steps=  481 RMS= 0.96377E-03 Markov E=    -395.0365958     t=   335054.2
Qu      84702 E=   148666.0583181796 steps= 4626 RMS= 0.69691E-03 Markov E=    -389.9969853     t=   335074.1
Qu      84703 E=     -387.6652201416 steps=  632 RMS= 0.99973E-03 Markov E=    -389.9969853     t=   335076.2
Qu      84704 E=     -389.9927982302 steps=  502 RMS= 0.93653E-03 Markov E=    -389.9969853     t=   335077.7
Qu      84705 E=     -389.7580210935 steps=  406 RMS= 0.90112E-03 Markov E=    -389.9927982     t=   335078.8
Qu      84706 E=     -388.3620290778 steps=  679 RMS= 0.90647E-03 Markov E=    -389.7580211     t=   335081.1
Qu      84707 E=     -385.5861608011 steps=  619 RMS= 0.81597E-03 Markov E=    -389.7580211     t=   335083.1
Qu      84708 E=     -391.7093509196 steps=  616 RMS= 0.99601E-03 Markov E=    -389.7580211     t=   335085.1
Qu      84709 E=     -391.7093278080 steps=  690 RMS= 0.87003E-03 Markov E=    -391.7093509     t=   335087.5
Qu      84710 E=     -393.6366812793 steps=  608 RMS= 0.79041E-03 Markov E=    -391.7093278     t=   335089.4
Qu      84711 E=     -383.4224436991 steps=  708 RMS= 0.94884E-03 Markov E=    -393.6366813     t=   335091.8
Qu      84712 E=     -387.2048643272 steps=  628 RMS= 0.78238E-03 Markov E=    -393.6366813     t=   335093.8
Qu      84713 E=     -364.8076722645 steps=  847 RMS= 0.98498E-03 Markov E=    -393.6366813     t=   335096.9
Qu      84714 E=     -394.6085158941 steps=  556 RMS= 0.98592E-03 Markov E=    -393.6366813     t=   335098.6
Qu      84715 E=     -380.0423712258 steps= 1086 RMS= 0.92704E-03 Markov E=    -394.6085159     t=   335102.5
Qu      84716 E=     -379.1383050731 steps= 1123 RMS= 0.85472E-03 Markov E=    -394.6085159     t=   335106.5
Qu      84717 E=     -377.3508614843 steps=  593 RMS= 0.72201E-03 Markov E=    -394.6085159     t=   335108.4
Qu      84718 E=     -392.6904983329 steps=  620 RMS= 0.95098E-03 Markov E=    -394.6085159     t=   335110.5
Qu      84719 E=     -387.0785676454 steps=  781 RMS= 0.87551E-03 Markov E=    -392.6904983     t=   335113.0
Qu      84720 E=     -377.8583594485 steps=  831 RMS= 0.99051E-03 Markov E=    -392.6904983     t=   335115.9
Qu      84721 E=     -383.2341208126 steps=  589 RMS= 0.91228E-03 Markov E=    -392.6904983     t=   335117.8
Qu      84722 E=     -387.1755817622 steps=  592 RMS= 0.72966E-03 Markov E=    -392.6904983     t=   335119.7
Qu      84723 E=     -393.6158111089 steps=  436 RMS= 0.84736E-03 Markov E=    -392.6904983     t=   335120.9
Qu      84724 E=     -386.1161242861 steps=  524 RMS= 0.92932E-03 Markov E=    -393.6158111     t=   335122.5
Qu      84725 E=     2112.6639301517 steps=  509 RMS= 0.98753E-03 Markov E=    -393.6158111     t=   335124.1
Qu      84726 E=     2995.6826535935 steps=  595 RMS= 0.88246E-03 Markov E=    -393.6158111     t=   335126.0
Qu      84727 E=     -373.6046703978 steps=  749 RMS= 0.86994E-03 Markov E=    -393.6158111     t=   335128.5
Qu      84728 E=     -385.9530159828 steps=  577 RMS= 0.91222E-03 Markov E=    -393.6158111     t=   335130.3
Qu      84729 E=     -387.4957634576 steps=  846 RMS= 0.77298E-03 Markov E=    -393.6158111     t=   335133.3
Qu      84730 E=     -368.3788366574 steps=  630 RMS= 0.97129E-03 Markov E=    -393.6158111     t=   335135.2
Qu      84731 E=     -377.1184884535 steps=  996 RMS= 0.78439E-03 Markov E=    -393.6158111     t=   335138.9
Qu      84732 E=     -379.9489660319 steps=  487 RMS= 0.95786E-03 Markov E=    -393.6158111     t=   335140.3
Qu      84733 E=     -390.2710143899 steps=  494 RMS= 0.86681E-03 Markov E=    -393.6158111     t=   335141.8
Qu      84734 E=     -393.6157959195 steps=  465 RMS= 0.96803E-03 Markov E=    -393.6158111     t=   335143.1
Qu      84735 E=     -377.2346510810 steps=  567 RMS= 0.89267E-03 Markov E=    -393.6157959     t=   335144.8
Qu      84736 E=     -383.0410742827 steps=  638 RMS= 0.99520E-03 Markov E=    -393.6157959     t=   335146.9
Qu      84737 E=     -354.4595218873 steps=  977 RMS= 0.99191E-03 Markov E=    -393.6157959     t=   335150.4
Qu      84738 E=     -371.8527645096 steps=  734 RMS= 0.89466E-03 Markov E=    -393.6157959     t=   335152.9
Qu      84739 E=     -370.7898983106 steps=  716 RMS= 0.71503E-03 Markov E=    -393.6157959     t=   335155.2
Qu      84740 E=     -389.3368910222 steps=  507 RMS= 0.96364E-03 Markov E=    -393.6157959     t=   335156.7
Qu      84741 E=     -393.6158112437 steps=  714 RMS= 0.77437E-03 Markov E=    -393.6157959     t=   335159.1
Qu      84742 E=     -388.3050457299 steps=  691 RMS= 0.99242E-03 Markov E=    -393.6158112     t=   335161.4
Qu      84743 E=     -392.1837623422 steps=  483 RMS= 0.96673E-03 Markov E=    -393.6158112     t=   335162.8
Qu      84744 E=     -379.3350678141 steps= 1236 RMS= 0.92237E-03 Markov E=    -393.6158112     t=   335167.4
Qu      84745 E=     -392.9596556879 steps=  680 RMS= 0.76921E-03 Markov E=    -393.6158112     t=   335169.6
Qu      84746 E=     -379.3201196676 steps=  672 RMS= 0.88118E-03 Markov E=    -392.9596557     t=   335171.8
Qu      84747 E=     -383.7792393972 steps=  740 RMS= 0.97078E-03 Markov E=    -392.9596557     t=   335174.3
Qu      84748 E=     -392.9568724720 steps=  652 RMS= 0.96886E-03 Markov E=    -392.9596557     t=   335176.4
Qu      84749 E=     -384.9744860490 steps=  806 RMS= 0.49833E-03 Markov E=    -392.9568725     t=   335179.1
Qu      84750 E=     -395.9816810664 steps=  425 RMS= 0.95534E-03 Markov E=    -392.9568725     t=   335180.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      84751 E=     -395.9816915329 steps=  486 RMS= 0.92775E-03 Markov E=    -395.9816811     t=   335181.7
Qu      84752 E=     -384.1291537012 steps=  443 RMS= 0.98741E-03 Markov E=    -395.9816915     t=   335183.0
Qu      84753 E=     -395.9815910305 steps=  338 RMS= 0.75569E-03 Markov E=    -395.9816915     t=   335183.8
Qu      84754 E=     -391.3905296704 steps=  832 RMS= 0.90127E-03 Markov E=    -395.9815910     t=   335186.6
Qu      84755 E=     -395.9816756577 steps=  452 RMS= 0.79663E-03 Markov E=    -395.9815910     t=   335187.9
Qu      84756 E=     -395.6401954547 steps=  634 RMS= 0.89237E-03 Markov E=    -395.9816757     t=   335190.0
Qu      84757 E=     -387.3966889387 steps=  787 RMS= 0.85164E-03 Markov E=    -395.9816757     t=   335192.6
Qu      84758 E=     -393.6822660541 steps=  462 RMS= 0.96582E-03 Markov E=    -395.9816757     t=   335194.0
Qu      84759 E=     -393.6817509780 steps=  545 RMS= 0.97903E-03 Markov E=    -393.6822661     t=   335195.6
Qu      84760 E=     -370.1796461862 steps=  834 RMS= 0.60425E-03 Markov E=    -393.6817510     t=   335198.6
Qu      84761 E=     -393.6822226542 steps=  469 RMS= 0.96700E-03 Markov E=    -393.6817510     t=   335200.0
Qu      84762 E=     -367.4351981164 steps=  721 RMS= 0.96820E-03 Markov E=    -393.6822227     t=   335202.4
Qu      84763 E=     -393.6822043964 steps=  325 RMS= 0.94562E-03 Markov E=    -393.6822227     t=   335203.2
Qu      84764 E=     -370.5624959652 steps=  727 RMS= 0.78850E-03 Markov E=    -393.6822044     t=   335205.6
Qu      84765 E=     -396.1829789720 steps=  597 RMS= 0.97163E-03 Markov E=    -393.6822044     t=   335207.5
Qu      84766 E=     -370.2061078803 steps=  868 RMS= 0.87696E-03 Markov E=    -396.1829790     t=   335210.4
Qu      84767 E=     -388.4394413818 steps=  987 RMS= 0.69803E-03 Markov E=    -396.1829790     t=   335214.1
Qu      84768 E=     -385.5026659802 steps=  582 RMS= 0.94515E-03 Markov E=    -396.1829790     t=   335215.9
Qu      84769 E=     -395.5329356045 steps=  735 RMS= 0.99650E-03 Markov E=    -396.1829790     t=   335218.4
Qu      84770 E=     -397.9453564345 steps=  728 RMS= 0.85109E-03 Markov E=    -395.5329356     t=   335220.9
Qu      84771 E=     -394.4940534339 steps=  446 RMS= 0.87184E-03 Markov E=    -397.9453564     t=   335222.1
Qu      84772 E=     -397.9453564729 steps=  501 RMS= 0.94408E-03 Markov E=    -397.9453564     t=   335223.6
Qu      84773 E=     -397.9453721023 steps=  452 RMS= 0.81836E-03 Markov E=    -397.9453565     t=   335224.9
Qu      84774 E=     -390.3815468555 steps=  713 RMS= 0.78436E-03 Markov E=    -397.9453721     t=   335227.4
Qu      84775 E=     -390.1966766813 steps=  606 RMS= 0.85227E-03 Markov E=    -397.9453721     t=   335229.3
Qu      84776 E=     -397.9453818587 steps=  523 RMS= 0.81184E-03 Markov E=    -397.9453721     t=   335230.9
Qu      84777 E=     -394.5576118742 steps=  460 RMS= 0.84596E-03 Markov E=    -397.9453819     t=   335232.2
Qu      84778 E=     -394.5226839408 steps=  632 RMS= 0.99588E-03 Markov E=    -397.9453819     t=   335234.3
Qu      84779 E=     -394.8807363426 steps=  754 RMS= 0.82496E-03 Markov E=    -397.9453819     t=   335236.9
Qu      84780 E=     -388.7191492077 steps=  614 RMS= 0.99215E-03 Markov E=    -397.9453819     t=   335238.9
Qu      84781 E=     -394.6828300169 steps=  528 RMS= 0.93458E-03 Markov E=    -397.9453819     t=   335240.5
Qu      84782 E=     -393.2488936880 steps=  649 RMS= 0.97354E-03 Markov E=    -397.9453819     t=   335242.6
Qu      84783 E=     -397.9453247865 steps=  408 RMS= 0.88426E-03 Markov E=    -397.9453819     t=   335243.7
Qu      84784 E=     -397.9453715189 steps=  460 RMS= 0.99829E-03 Markov E=    -397.9453248     t=   335245.0
Qu      84785 E=     -393.5791002410 steps=  746 RMS= 0.64895E-03 Markov E=    -397.9453715     t=   335247.6
Qu      84786 E=     -398.5729784496 steps=  379 RMS= 0.99271E-03 Markov E=    -397.9453715     t=   335248.6
Qu      84787 E=     -378.0076460676 steps=  568 RMS= 0.86277E-03 Markov E=    -398.5729784     t=   335250.3
Qu      84788 E=     1665.5838128073 steps=  678 RMS= 0.92868E-03 Markov E=    -398.5729784     t=   335252.7
Qu      84789 E=     -388.7608278618 steps=  599 RMS= 0.99311E-03 Markov E=    -398.5729784     t=   335254.6
Qu      84790 E=     -369.5945670215 steps=  922 RMS= 0.86832E-03 Markov E=    -398.5729784     t=   335257.7
Qu      84791 E=     -391.8944557754 steps=  658 RMS= 0.99561E-03 Markov E=    -398.5729784     t=   335259.8
Qu      84792 E=     -398.3208145204 steps=  487 RMS= 0.93986E-03 Markov E=    -398.5729784     t=   335261.2
Qu      84793 E=     -394.5997464602 steps=  517 RMS= 0.98048E-03 Markov E=    -398.5729784     t=   335262.7
Qu      84794 E=     -398.5729681859 steps=  395 RMS= 0.89760E-03 Markov E=    -398.5729784     t=   335263.8
Qu      84795 E=     -395.1661043312 steps=  614 RMS= 0.96137E-03 Markov E=    -398.5729682     t=   335265.8
Qu      84796 E=     -386.2108144774 steps=  696 RMS= 0.90031E-03 Markov E=    -398.5729682     t=   335268.2
Qu      84797 E=     -392.7250042636 steps=  772 RMS= 0.95625E-03 Markov E=    -398.5729682     t=   335270.7
Qu      84798 E=     -398.0230157149 steps=  618 RMS= 0.90134E-03 Markov E=    -398.5729682     t=   335272.8
Qu      84799 E=     -375.1113436673 steps=  797 RMS= 0.79139E-03 Markov E=    -398.0230157     t=   335275.6
Qu      84800 E=     -389.4055347493 steps=  543 RMS= 0.82463E-03 Markov E=    -398.0230157     t=   335277.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      84801 E=     -398.0230181125 steps=  426 RMS= 0.78473E-03 Markov E=    -398.0230157     t=   335278.5
Qu      84802 E=     -397.9544992178 steps=  555 RMS= 0.92695E-03 Markov E=    -398.0230181     t=   335280.2
Qu      84803 E=     -398.5730360253 steps=  413 RMS= 0.90758E-03 Markov E=    -397.9544992     t=   335281.3
Qu      84804 E=     -398.5730262034 steps=  450 RMS= 0.87564E-03 Markov E=    -398.5730360     t=   335282.6
Qu      84805 E=     -395.1661117345 steps=  427 RMS= 0.93961E-03 Markov E=    -398.5730262     t=   335283.8
Qu      84806 E=     -390.0343868687 steps=  443 RMS= 0.81191E-03 Markov E=    -398.5730262     t=   335285.1
Qu      84807 E=     -397.5120655741 steps=  504 RMS= 0.87144E-03 Markov E=    -398.5730262     t=   335286.6
Qu      84808 E=     -377.1225532811 steps=  743 RMS= 0.95954E-03 Markov E=    -397.5120656     t=   335289.2
Qu      84809 E=     -391.5559617771 steps=  653 RMS= 0.78276E-03 Markov E=    -397.5120656     t=   335291.4
Qu      84810 E=     -377.3915569655 steps=  474 RMS= 0.88876E-03 Markov E=    -397.5120656     t=   335292.8
Qu      84811 E=     -393.2181155655 steps=  785 RMS= 0.79893E-03 Markov E=    -397.5120656     t=   335295.5
Qu      84812 E=     -383.0422911037 steps=  999 RMS= 0.81069E-03 Markov E=    -397.5120656     t=   335299.0
Qu      84813 E=     -397.5120554496 steps=  493 RMS= 0.90341E-03 Markov E=    -397.5120656     t=   335300.5
Qu      84814 E=     -393.7491953477 steps=  608 RMS= 0.71722E-03 Markov E=    -397.5120554     t=   335302.4
Qu      84815 E=     -391.5771169642 steps=  721 RMS= 0.89716E-03 Markov E=    -397.5120554     t=   335304.8
Qu      84816 E=     -393.2701744769 steps=  529 RMS= 0.97813E-03 Markov E=    -397.5120554     t=   335306.4
Qu      84817 E=     -380.0373475851 steps=  985 RMS= 0.67622E-03 Markov E=    -397.5120554     t=   335310.0
Qu      84818 E=     -384.2019841628 steps=  733 RMS= 0.88496E-03 Markov E=    -397.5120554     t=   335312.4
Qu      84819 E=     -387.8911409399 steps=  798 RMS= 0.77698E-03 Markov E=    -397.5120554     t=   335315.2
Qu      84820 E=     2091.9297432029 steps=  675 RMS= 0.88713E-03 Markov E=    -397.5120554     t=   335317.4
Qu      84821 E=     -393.2154597988 steps=  721 RMS= 0.76570E-03 Markov E=    -397.5120554     t=   335319.9
Qu      84822 E=     -392.5684511152 steps=  545 RMS= 0.80971E-03 Markov E=    -397.5120554     t=   335321.5
Qu      84823 E=     -398.5730161190 steps=  397 RMS= 0.93990E-03 Markov E=    -397.5120554     t=   335322.6
Qu      84824 E=     -393.1904769433 steps=  646 RMS= 0.99333E-03 Markov E=    -398.5730161     t=   335324.7
Qu      84825 E=     -398.0229982873 steps=  512 RMS= 0.88452E-03 Markov E=    -398.5730161     t=   335326.2
Qu      84826 E=     -393.8864954935 steps=  591 RMS= 0.90775E-03 Markov E=    -398.0229983     t=   335328.1
Qu      84827 E=     -378.5060353426 steps=  703 RMS= 0.97373E-03 Markov E=    -398.0229983     t=   335330.4
Qu      84828 E=     -398.0229770147 steps=  444 RMS= 0.96847E-03 Markov E=    -398.0229983     t=   335331.6
Qu      84829 E=     -379.9003257977 steps=  708 RMS= 0.87598E-03 Markov E=    -398.0229770     t=   335333.9
Qu      84830 E=     -393.1295283576 steps=  595 RMS= 0.98874E-03 Markov E=    -398.0229770     t=   335335.9
Qu      84831 E=     3273.4140752625 steps=  877 RMS= 0.90450E-03 Markov E=    -398.0229770     t=   335339.0
Qu      84832 E=     -395.1185997605 steps=  713 RMS= 0.91287E-03 Markov E=    -398.0229770     t=   335341.5
Qu      84833 E=     -398.0236396233 steps=  558 RMS= 0.95518E-03 Markov E=    -398.0229770     t=   335343.2
Qu      84834 E=     -393.2149793480 steps=  510 RMS= 0.78130E-03 Markov E=    -398.0236396     t=   335344.7
Qu      84835 E=     -398.0230031529 steps=  488 RMS= 0.89516E-03 Markov E=    -398.0236396     t=   335346.2
Qu      84836 E=     -392.7250512261 steps=  679 RMS= 0.85102E-03 Markov E=    -398.0230032     t=   335348.4
Qu      84837 E=     -398.5730399846 steps=  478 RMS= 0.89926E-03 Markov E=    -398.0230032     t=   335349.8
Qu      84838 E=     -392.0027909555 steps=  507 RMS= 0.82358E-03 Markov E=    -398.5730400     t=   335351.3
Qu      84839 E=     -398.5730006461 steps=  422 RMS= 0.94019E-03 Markov E=    -398.5730400     t=   335352.5
Qu      84840 E=     -386.2105617622 steps=  712 RMS= 0.85299E-03 Markov E=    -398.5730006     t=   335354.9
Qu      84841 E=     -382.8418293153 steps=  789 RMS= 0.87770E-03 Markov E=    -398.5730006     t=   335357.6
Qu      84842 E=     -390.6549198835 steps=  498 RMS= 0.90767E-03 Markov E=    -398.5730006     t=   335359.1
Qu      84843 E=     -393.2213516833 steps=  685 RMS= 0.96768E-03 Markov E=    -398.5730006     t=   335361.4
Qu      84844 E=     -395.1516666912 steps=  695 RMS= 0.67948E-03 Markov E=    -398.5730006     t=   335363.8
Qu      84845 E=     -398.5730323634 steps=  466 RMS= 0.94058E-03 Markov E=    -395.1516667     t=   335365.1
Qu      84846 E=     -390.7295512692 steps=  785 RMS= 0.97323E-03 Markov E=    -398.5730324     t=   335367.7
Qu      84847 E=     -386.8417201802 steps=  581 RMS= 0.88244E-03 Markov E=    -398.5730324     t=   335369.5
Qu      84848 E=     -375.7485015393 steps= 1308 RMS= 0.98294E-03 Markov E=    -398.5730324     t=   335374.0
Qu      84849 E=     -378.9021641404 steps=  729 RMS= 0.95516E-03 Markov E=    -398.5730324     t=   335376.5
Qu      84850 E=     -398.5730355014 steps=  558 RMS= 0.95986E-03 Markov E=    -398.5730324     t=   335378.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      84851 E=     -392.0659483260 steps=  414 RMS= 0.89600E-03 Markov E=    -398.5730355     t=   335379.3
Qu      84852 E=     -384.0281680100 steps=  825 RMS= 0.81244E-03 Markov E=    -398.5730355     t=   335382.2
Qu      84853 E=     -398.0825428603 steps=  498 RMS= 0.90290E-03 Markov E=    -398.5730355     t=   335383.6
Qu      84854 E=     -394.0689107077 steps=  911 RMS= 0.98387E-03 Markov E=    -398.0825429     t=   335386.9
Qu      84855 E=     -388.5489269325 steps=  539 RMS= 0.87031E-03 Markov E=    -398.0825429     t=   335388.6
Qu      84856 E=     -386.7651087892 steps=  699 RMS= 0.96959E-03 Markov E=    -398.0825429     t=   335390.8
Qu      84857 E=     -398.0824485069 steps=  392 RMS= 0.99426E-03 Markov E=    -398.0825429     t=   335391.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84858  did not converge
Qu      84858 E=     -394.3799893231 steps=  992 RMS= 0.35657E-01 Markov E=    -398.0824485     t=   335395.5
Qu      84859 E=     -389.1504885462 steps=  559 RMS= 0.90573E-03 Markov E=    -398.0824485     t=   335397.1
Qu      84860 E=     -397.7409505806 steps=  492 RMS= 0.92584E-03 Markov E=    -398.0824485     t=   335398.6
Qu      84861 E=     3312.5988325528 steps= 1234 RMS= 0.86401E-03 Markov E=    -397.7409506     t=   335403.4
Qu      84862 E=     -394.6028437418 steps=  744 RMS= 0.85391E-03 Markov E=    -397.7409506     t=   335405.8
Qu      84863 E=     -394.4605602203 steps=  397 RMS= 0.99731E-03 Markov E=    -394.6028437     t=   335406.9
Qu      84864 E=     -396.0314219509 steps=  730 RMS= 0.78459E-03 Markov E=    -394.4605602     t=   335409.4
Qu      84865 E=     -390.3084095736 steps=  717 RMS= 0.82218E-03 Markov E=    -396.0314220     t=   335411.9
Qu      84866 E=     -392.6268962032 steps=  628 RMS= 0.89484E-03 Markov E=    -396.0314220     t=   335413.9
Qu      84867 E=     -390.2640608868 steps=  773 RMS= 0.71965E-03 Markov E=    -392.6268962     t=   335416.6
Qu      84868 E=     -383.6627164784 steps=  506 RMS= 0.75789E-03 Markov E=    -392.6268962     t=   335418.1
Qu      84869 E=     -392.5730793697 steps= 1162 RMS= 0.79935E-03 Markov E=    -392.6268962     t=   335422.5
Qu      84870 E=     -396.5147745170 steps=  540 RMS= 0.90052E-03 Markov E=    -392.5730794     t=   335424.1
Qu      84871 E=     5802.7992894320 steps= 1218 RMS= 0.60089E-03 Markov E=    -396.5147745     t=   335428.7
Qu      84872 E=     -389.4367825153 steps=  505 RMS= 0.73171E-03 Markov E=    -396.5147745     t=   335430.2
Qu      84873 E=     -392.9374140544 steps=  647 RMS= 0.96909E-03 Markov E=    -396.5147745     t=   335432.3
Qu      84874 E=     -382.4970889329 steps=  760 RMS= 0.85199E-03 Markov E=    -396.5147745     t=   335434.8
Qu      84875 E=     -392.5589892612 steps=  849 RMS= 0.65849E-03 Markov E=    -396.5147745     t=   335437.8
Qu      84876 E=     -384.3763188248 steps=  784 RMS= 0.80569E-03 Markov E=    -396.5147745     t=   335440.5
Qu      84877 E=     -371.6530451414 steps=  713 RMS= 0.61130E-03 Markov E=    -396.5147745     t=   335442.6
Qu      84878 E=     -396.5542604286 steps=  418 RMS= 0.80365E-03 Markov E=    -396.5147745     t=   335443.8
Qu      84879 E=     -394.1535895370 steps=  900 RMS= 0.77374E-03 Markov E=    -396.5542604     t=   335447.0
Qu      84880 E=     -392.6309513877 steps=  533 RMS= 0.89153E-03 Markov E=    -396.5542604     t=   335448.6
Qu      84881 E=     -384.8018207551 steps=  685 RMS= 0.96682E-03 Markov E=    -396.5542604     t=   335450.9
Qu      84882 E=     -391.6897663636 steps=  601 RMS= 0.99063E-03 Markov E=    -396.5542604     t=   335452.9
Qu      84883 E=     -391.6921200146 steps=  773 RMS= 0.70616E-03 Markov E=    -391.6897664     t=   335455.5
Qu      84884 E=     -385.8566893457 steps=  776 RMS= 0.75934E-03 Markov E=    -391.6921200     t=   335458.1
Qu      84885 E=     -386.0711876747 steps=  745 RMS= 0.85363E-03 Markov E=    -391.6921200     t=   335460.7
Qu      84886 E=     -384.9579913096 steps=  695 RMS= 0.95605E-03 Markov E=    -391.6921200     t=   335463.0
Qu      84887 E=     -392.1719757757 steps=  957 RMS= 0.94499E-03 Markov E=    -384.9579913     t=   335466.6
WARNING - Quench   84888  did not converge
Qu      84888 E=  1010559.5786048480 steps=10000 RMS= 0.29515     Markov E=    -392.1719758     t=   335510.9
Qu      84889 E=     -395.4183812533 steps=  706 RMS= 0.65980E-03 Markov E=    -392.1719758     t=   335513.3
Qu      84890 E=     2087.0738590448 steps=  789 RMS= 0.95540E-03 Markov E=    -395.4183813     t=   335516.0
Qu      84891 E=     -394.8893646446 steps=  720 RMS= 0.97701E-03 Markov E=    -395.4183813     t=   335518.5
Qu      84892 E=     -385.5756140246 steps= 1008 RMS= 0.76605E-03 Markov E=    -394.8893646     t=   335522.2
Qu      84893 E=     -393.9489632698 steps=  582 RMS= 0.98490E-03 Markov E=    -394.8893646     t=   335523.9
Qu      84894 E=     -392.1862079176 steps=  804 RMS= 0.77319E-03 Markov E=    -394.8893646     t=   335526.6
Qu      84895 E=     -388.8865682946 steps=  502 RMS= 0.58201E-03 Markov E=    -394.8893646     t=   335528.1
Qu      84896 E=     -388.6616836625 steps=  783 RMS= 0.54507E-03 Markov E=    -394.8893646     t=   335530.7
Qu      84897 E=     -396.9435601212 steps=  467 RMS= 0.81604E-03 Markov E=    -394.8893646     t=   335532.0
Qu      84898 E=     -396.9435626540 steps=  498 RMS= 0.90290E-03 Markov E=    -396.9435601     t=   335533.5
Qu      84899 E=     -396.9435331279 steps=  579 RMS= 0.92915E-03 Markov E=    -396.9435627     t=   335535.3
Qu      84900 E=     1195.5480304591 steps=  774 RMS= 0.98417E-03 Markov E=    -396.9435331     t=   335537.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      84901 E=     -378.6865230178 steps=  761 RMS= 0.66800E-03 Markov E=    -396.9435331     t=   335540.3
Qu      84902 E=     -396.9480754370 steps=  568 RMS= 0.94470E-03 Markov E=    -396.9435331     t=   335542.1
Qu      84903 E=     -372.2167041445 steps=  749 RMS= 0.69347E-03 Markov E=    -396.9480754     t=   335544.5
Qu      84904 E=     -393.2483320297 steps=  697 RMS= 0.94935E-03 Markov E=    -396.9480754     t=   335546.8
Qu      84905 E=     -396.9449023294 steps=  512 RMS= 0.98947E-03 Markov E=    -396.9480754     t=   335548.4
Qu      84906 E=     -393.1673301761 steps=  620 RMS= 0.83848E-03 Markov E=    -396.9449023     t=   335550.4
Qu      84907 E=     -393.1666381345 steps=  770 RMS= 0.78019E-03 Markov E=    -393.1673302     t=   335553.0
Qu      84908 E=     -392.1527794443 steps= 1157 RMS= 0.72756E-03 Markov E=    -393.1666381     t=   335557.3
Qu      84909 E=     -389.9656186912 steps=  816 RMS= 0.95402E-03 Markov E=    -392.1527794     t=   335560.2
Qu      84910 E=     -382.9665537856 steps=  779 RMS= 0.68678E-03 Markov E=    -392.1527794     t=   335562.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84911  did not converge
Qu      84911 E=     -373.6559476380 steps=  994 RMS= 0.24635     Markov E=    -392.1527794     t=   335566.4
Qu      84912 E=     -393.1673257262 steps=  659 RMS= 0.93943E-03 Markov E=    -392.1527794     t=   335568.6
Qu      84913 E=     -393.1711467581 steps=  852 RMS= 0.77296E-03 Markov E=    -393.1673257     t=   335571.6
Qu      84914 E=     -378.5244738131 steps=  712 RMS= 0.76381E-03 Markov E=    -393.1711468     t=   335574.0
Qu      84915 E=     -391.5731923376 steps=  709 RMS= 0.89155E-03 Markov E=    -393.1711468     t=   335576.4
Qu      84916 E=     -387.0278605976 steps=  916 RMS= 0.90170E-03 Markov E=    -393.1711468     t=   335579.7
Qu      84917 E=     -393.1673323880 steps=  391 RMS= 0.76829E-03 Markov E=    -393.1711468     t=   335580.7
Qu      84918 E=     -393.1672721084 steps=  420 RMS= 0.85729E-03 Markov E=    -393.1673324     t=   335581.9
Qu      84919 E=     -376.2974835909 steps= 1140 RMS= 0.78860E-03 Markov E=    -393.1672721     t=   335586.0
Qu      84920 E=     -382.5174464292 steps=  472 RMS= 0.97091E-03 Markov E=    -393.1672721     t=   335587.4
Qu      84921 E=     -392.9291768900 steps=  460 RMS= 0.97436E-03 Markov E=    -393.1672721     t=   335588.7
Qu      84922 E=     -384.6858557940 steps=  759 RMS= 0.91854E-03 Markov E=    -392.9291769     t=   335591.3
Qu      84923 E=     -387.9720969111 steps=  473 RMS= 0.74714E-03 Markov E=    -392.9291769     t=   335592.7
Qu      84924 E=     -374.0188583432 steps=  909 RMS= 0.92254E-03 Markov E=    -392.9291769     t=   335595.9
Qu      84925 E=     -380.4930343727 steps=  692 RMS= 0.84920E-03 Markov E=    -392.9291769     t=   335598.1
Qu      84926 E=     2986.4029652570 steps=  813 RMS= 0.98614E-03 Markov E=    -392.9291769     t=   335600.9
Qu      84927 E=     -392.5207102924 steps=  801 RMS= 0.80770E-03 Markov E=    -392.9291769     t=   335603.7
Qu      84928 E=     -392.8249616248 steps=  775 RMS= 0.81952E-03 Markov E=    -392.5207103     t=   335606.4
Qu      84929 E=     -390.3949968470 steps=  611 RMS= 0.90125E-03 Markov E=    -392.8249616     t=   335608.3
Qu      84930 E=     -384.2669519767 steps=  708 RMS= 0.64567E-03 Markov E=    -392.8249616     t=   335610.7
Qu      84931 E=     -383.2810057018 steps=  594 RMS= 0.97802E-03 Markov E=    -392.8249616     t=   335612.6
Qu      84932 E=     -387.0319916112 steps=  482 RMS= 0.99378E-03 Markov E=    -392.8249616     t=   335614.0
Qu      84933 E=     -387.4197887689 steps=  473 RMS= 0.97056E-03 Markov E=    -392.8249616     t=   335615.4
Qu      84934 E=     -392.8249584996 steps=  705 RMS= 0.85120E-03 Markov E=    -392.8249616     t=   335617.8
Qu      84935 E=     4140.2205905755 steps=  970 RMS= 0.64356E-03 Markov E=    -392.8249585     t=   335621.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84936  did not converge
Qu      84936 E=   402814.7583938981 steps= 9936 RMS= 0.51060E-02 Markov E=    -392.8249585     t=   335665.8
Qu      84937 E=     -388.0452202571 steps=  559 RMS= 0.94653E-03 Markov E=    -392.8249585     t=   335667.5
Qu      84938 E=     -389.4106074027 steps=  563 RMS= 0.71819E-03 Markov E=    -392.8249585     t=   335669.3
Qu      84939 E=     -378.4184427858 steps=  745 RMS= 0.92656E-03 Markov E=    -389.4106074     t=   335671.8
Qu      84940 E=     -387.9477971483 steps=  713 RMS= 0.83577E-03 Markov E=    -389.4106074     t=   335674.2
Qu      84941 E=     -387.2471967945 steps=  859 RMS= 0.84166E-03 Markov E=    -387.9477971     t=   335677.2
Qu      84942 E=     -384.6810014094 steps=  715 RMS= 0.58803E-03 Markov E=    -387.9477971     t=   335679.5
Qu      84943 E=     -391.5614013954 steps=  750 RMS= 0.96495E-03 Markov E=    -387.9477971     t=   335682.0
Qu      84944 E=     -391.1285361667 steps=  779 RMS= 0.93003E-03 Markov E=    -391.5614014     t=   335684.6
Qu      84945 E=     -394.3443366820 steps=  474 RMS= 0.94799E-03 Markov E=    -391.1285362     t=   335686.0
Qu      84946 E=     -385.8638825398 steps=  907 RMS= 0.66740E-03 Markov E=    -394.3443367     t=   335689.2
Qu      84947 E=     -394.7609552782 steps=  530 RMS= 0.83569E-03 Markov E=    -394.3443367     t=   335690.8
Qu      84948 E=     -387.0308851387 steps=  528 RMS= 0.72541E-03 Markov E=    -394.7609553     t=   335692.4
Qu      84949 E=     -375.8488700381 steps=  509 RMS= 0.92619E-03 Markov E=    -394.7609553     t=   335693.9
Qu      84950 E=     -383.9256830004 steps=  895 RMS= 0.84613E-03 Markov E=    -394.7609553     t=   335697.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      84951 E=     -381.6785671901 steps=  993 RMS= 0.84666E-03 Markov E=    -394.7609553     t=   335700.5
Qu      84952 E=     -391.5613815917 steps=  682 RMS= 0.97683E-03 Markov E=    -394.7609553     t=   335702.7
Qu      84953 E=     -389.9879874901 steps=  704 RMS= 0.90285E-03 Markov E=    -394.7609553     t=   335705.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84954  did not converge
Qu      84954 E=   972783.2192226971 steps=  343 RMS=  46349.     Markov E=    -394.7609553     t=   335706.5
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      84955 E=     -393.0260551975 steps=  802 RMS= 0.68355E-03 Markov E=    -394.7609553     t=   335709.3
Qu      84956 E=     -394.2545958683 steps=  625 RMS= 0.94097E-03 Markov E=    -393.0260552     t=   335711.3
Qu      84957 E=     -389.6458283118 steps=  761 RMS= 0.94310E-03 Markov E=    -394.2545959     t=   335713.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84958  did not converge
Qu      84958 E=   562141.6285727365 steps= 9460 RMS= 0.99122E-02 Markov E=    -394.2545959     t=   335755.2
Qu      84959 E=     -377.0469223816 steps=  630 RMS= 0.94326E-03 Markov E=    -394.2545959     t=   335757.2
WARNING - Quench   84960  did not converge
Qu      84960 E=  1856705.3030567470 steps=10000 RMS=  9.4472     Markov E=    -394.2545959     t=   335801.7
Qu      84961 E=     -394.2547264030 steps=  415 RMS= 0.82029E-03 Markov E=    -394.2545959     t=   335802.8
Qu      84962 E=     -394.2546750919 steps=  577 RMS= 0.91647E-03 Markov E=    -394.2547264     t=   335804.5
Qu      84963 E=     -389.0374735117 steps=  513 RMS= 0.86124E-03 Markov E=    -394.2546751     t=   335806.0
Qu      84964 E=     -381.6902944179 steps=  564 RMS= 0.96459E-03 Markov E=    -394.2546751     t=   335807.7
Qu      84965 E=     -388.9779153489 steps=  769 RMS= 0.78689E-03 Markov E=    -394.2546751     t=   335810.2
Qu      84966 E=     -377.6145988793 steps=  793 RMS= 0.94226E-03 Markov E=    -394.2546751     t=   335812.6
Qu      84967 E=     -393.5710118001 steps= 1228 RMS= 0.95141E-03 Markov E=    -394.2546751     t=   335817.2
Qu      84968 E=     -380.6270773810 steps=  967 RMS= 0.79933E-03 Markov E=    -393.5710118     t=   335820.7
Qu      84969 E=     -393.5709742047 steps=  514 RMS= 0.96559E-03 Markov E=    -393.5710118     t=   335822.2
Qu      84970 E=     -393.5709961769 steps=  574 RMS= 0.94359E-03 Markov E=    -393.5709742     t=   335823.9
Qu      84971 E=     -392.3118693098 steps=  584 RMS= 0.99691E-03 Markov E=    -393.5709962     t=   335825.7
Qu      84972 E=     4145.4720798281 steps= 1053 RMS= 0.43795E-03 Markov E=    -393.5709962     t=   335829.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84973  did not converge
Qu      84973 E=  1623125.5510971420 steps= 7508 RMS= 0.34544E-01 Markov E=    -393.5709962     t=   335862.5
Qu      84974 E=     -377.5198497037 steps=  661 RMS= 0.96299E-03 Markov E=    -393.5709962     t=   335864.5
Qu      84975 E=     -388.8541547987 steps=  615 RMS= 0.86087E-03 Markov E=    -393.5709962     t=   335866.4
WARNING - Quench   84976  did not converge
Qu      84976 E=   973111.5419431670 steps=10000 RMS=  1.6961     Markov E=    -393.5709962     t=   335910.4
Qu      84977 E=     -389.6710098922 steps=  787 RMS= 0.78792E-03 Markov E=    -393.5709962     t=   335913.0
Qu      84978 E=     -387.4811503104 steps=  530 RMS= 0.66442E-03 Markov E=    -393.5709962     t=   335914.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84979  did not converge
Qu      84979 E=   767816.3073535443 steps= 8240 RMS= 0.16364E-01 Markov E=    -393.5709962     t=   335951.2
LYS  12 in SEG  1 has failed the amide bond check with angle74.172 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      84980 E=     -380.1590268110 steps=  601 RMS= 0.91232E-03 Markov E=    -393.5709962     t=   335953.0
Qu      84981 E=     -389.0303076534 steps=  754 RMS= 0.91430E-03 Markov E=    -393.5709962     t=   335955.5
Qu      84982 E=     -388.3961026541 steps=  892 RMS= 0.97902E-03 Markov E=    -393.5709962     t=   335958.6
Qu      84983 E=     -382.3952485059 steps=  855 RMS= 0.86178E-03 Markov E=    -393.5709962     t=   335961.6
Qu      84984 E=     -386.2908146675 steps=  729 RMS= 0.95724E-03 Markov E=    -393.5709962     t=   335964.0
Qu      84985 E=     -385.9045877113 steps=  826 RMS= 0.99528E-03 Markov E=    -393.5709962     t=   335966.8
Qu      84986 E=     -384.4567604790 steps=  892 RMS= 0.80393E-03 Markov E=    -393.5709962     t=   335969.9
Qu      84987 E=     -393.5709666874 steps=  474 RMS= 0.78480E-03 Markov E=    -393.5709962     t=   335971.3
Qu      84988 E=     -389.3205482615 steps=  872 RMS= 0.79649E-03 Markov E=    -393.5709667     t=   335974.3
Qu      84989 E=     -390.3731962657 steps=  729 RMS= 0.98390E-03 Markov E=    -393.5709667     t=   335976.7
Qu      84990 E=     -380.9302913813 steps=  647 RMS= 0.95689E-03 Markov E=    -393.5709667     t=   335978.8
Qu      84991 E=     -380.1176737076 steps=  768 RMS= 0.53450E-03 Markov E=    -393.5709667     t=   335981.2
Qu      84992 E=     -390.3649647609 steps= 1348 RMS= 0.98720E-03 Markov E=    -393.5709667     t=   335986.4
Qu      84993 E=     -384.5295194761 steps=  753 RMS= 0.89078E-03 Markov E=    -393.5709667     t=   335988.9
Qu      84994 E=     -393.5709756058 steps=  561 RMS= 0.94883E-03 Markov E=    -393.5709667     t=   335990.6
Qu      84995 E=     -393.5709875686 steps=  484 RMS= 0.78109E-03 Markov E=    -393.5709756     t=   335992.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   84996  did not converge
Qu      84996 E=     -386.7254916494 steps=  986 RMS= 0.54225E-01 Markov E=    -393.5709876     t=   335995.5
Qu      84997 E=     -393.5709535352 steps=  504 RMS= 0.95479E-03 Markov E=    -393.5709876     t=   335997.0
Qu      84998 E=     -385.8915989392 steps=  655 RMS= 0.77398E-03 Markov E=    -393.5709535     t=   335999.0
Qu      84999 E=     -380.2139935086 steps=  663 RMS= 0.81596E-03 Markov E=    -393.5709535     t=   336001.1
Qu      85000 E=     -393.5709877251 steps=  749 RMS= 0.73324E-03 Markov E=    -393.5709535     t=   336003.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      85001 E=     -389.3276876214 steps=  941 RMS= 0.77893E-03 Markov E=    -393.5709877     t=   336007.0
Qu      85002 E=     -389.0347259917 steps=  626 RMS= 0.95704E-03 Markov E=    -393.5709877     t=   336008.9
Qu      85003 E=     -389.2235592327 steps= 1155 RMS= 0.62643E-03 Markov E=    -393.5709877     t=   336013.2
Qu      85004 E=     -393.5708861668 steps=  474 RMS= 0.98858E-03 Markov E=    -393.5709877     t=   336014.5
Qu      85005 E=     -393.5334593224 steps=  785 RMS= 0.78093E-03 Markov E=    -393.5708862     t=   336017.1
Qu      85006 E=     -387.3069218395 steps=  491 RMS= 0.97907E-03 Markov E=    -393.5334593     t=   336018.5
Qu      85007 E=     -387.8694030458 steps=  815 RMS= 0.82919E-03 Markov E=    -393.5334593     t=   336021.3
Qu      85008 E=     -380.5891292330 steps= 1040 RMS= 0.63576E-03 Markov E=    -393.5334593     t=   336025.1
Qu      85009 E=     -389.8649041979 steps=  598 RMS= 0.95611E-03 Markov E=    -393.5334593     t=   336027.0
Qu      85010 E=     -394.6047335586 steps=  850 RMS= 0.86393E-03 Markov E=    -393.5334593     t=   336029.9
Qu      85011 E=     -389.4345722897 steps=  693 RMS= 0.98750E-03 Markov E=    -394.6047336     t=   336032.2
Qu      85012 E=     -390.7049357972 steps=  808 RMS= 0.70026E-03 Markov E=    -394.6047336     t=   336035.0
Qu      85013 E=     -394.1374753920 steps=  551 RMS= 0.75583E-03 Markov E=    -390.7049358     t=   336036.7
Qu      85014 E=     -390.2887956743 steps=  492 RMS= 0.95942E-03 Markov E=    -394.1374754     t=   336038.1
Qu      85015 E=     -381.4138601352 steps=  793 RMS= 0.99395E-03 Markov E=    -394.1374754     t=   336040.9
Qu      85016 E=     -386.6804637961 steps=  602 RMS= 0.94059E-03 Markov E=    -394.1374754     t=   336042.8
Qu      85017 E=     -390.5337898414 steps=  654 RMS= 0.94106E-03 Markov E=    -394.1374754     t=   336044.9
Qu      85018 E=     -385.0991689452 steps=  894 RMS= 0.88558E-03 Markov E=    -394.1374754     t=   336048.2
Qu      85019 E=     -384.6684132558 steps=  871 RMS= 0.92239E-03 Markov E=    -394.1374754     t=   336051.1
Qu      85020 E=     -389.2089743557 steps=  815 RMS= 0.75601E-03 Markov E=    -394.1374754     t=   336053.8
Qu      85021 E=     -394.2440037257 steps=  680 RMS= 0.92195E-03 Markov E=    -394.1374754     t=   336056.0
Qu      85022 E=     -388.8840278125 steps=  481 RMS= 0.86229E-03 Markov E=    -394.2440037     t=   336057.4
WARNING - Quench   85023  did not converge
Qu      85023 E=  1697647.0002813830 steps=10000 RMS=  6.5022     Markov E=    -394.2440037     t=   336101.1
Qu      85024 E=     -386.4169010760 steps=  757 RMS= 0.70937E-03 Markov E=    -394.2440037     t=   336103.7
Qu      85025 E=     -388.3236837441 steps=  793 RMS= 0.96877E-03 Markov E=    -394.2440037     t=   336106.4
Qu      85026 E=     -394.6049038375 steps=  709 RMS= 0.98677E-03 Markov E=    -394.2440037     t=   336108.7
Qu      85027 E=     -394.6047467047 steps=  426 RMS= 0.66396E-03 Markov E=    -394.6049038     t=   336109.9
Qu      85028 E=     -388.6013862351 steps=  619 RMS= 0.75530E-03 Markov E=    -394.6047467     t=   336111.7
Qu      85029 E=     -394.6047596981 steps=  938 RMS= 0.85990E-03 Markov E=    -394.6047467     t=   336115.1
Qu      85030 E=     -394.6204202180 steps=  849 RMS= 0.48715E-03 Markov E=    -394.6047597     t=   336118.0
Qu      85031 E=     -394.7409947025 steps=  415 RMS= 0.85855E-03 Markov E=    -394.6204202     t=   336119.1
Qu      85032 E=     -379.2265112564 steps=  956 RMS= 0.93579E-03 Markov E=    -394.7409947     t=   336122.5
Qu      85033 E=     -394.7410289195 steps=  484 RMS= 0.98265E-03 Markov E=    -394.7409947     t=   336123.9
Qu      85034 E=     -383.2244945409 steps=  905 RMS= 0.95900E-03 Markov E=    -394.7410289     t=   336127.0
Qu      85035 E=     -394.6049319166 steps=  514 RMS= 0.97910E-03 Markov E=    -394.7410289     t=   336128.5
Qu      85036 E=     -388.4857071227 steps=  946 RMS= 0.66897E-03 Markov E=    -394.6049319     t=   336131.8
Qu      85037 E=     2100.9370545821 steps=  640 RMS= 0.74662E-03 Markov E=    -394.6049319     t=   336133.9
Qu      85038 E=     -394.6047508795 steps=  441 RMS= 0.84246E-03 Markov E=    -394.6049319     t=   336135.1
Qu      85039 E=     -394.6047567877 steps=  679 RMS= 0.57774E-03 Markov E=    -394.6047509     t=   336137.3
Qu      85040 E=     -392.2359065037 steps=  907 RMS= 0.74720E-03 Markov E=    -394.6047568     t=   336140.4
Qu      85041 E=     -394.7410112342 steps=  364 RMS= 0.99624E-03 Markov E=    -394.6047568     t=   336141.3
Qu      85042 E=     -394.6047380495 steps=  592 RMS= 0.96190E-03 Markov E=    -394.7410112     t=   336143.1
Qu      85043 E=     -394.6047237255 steps=  393 RMS= 0.71943E-03 Markov E=    -394.6047380     t=   336144.2
Qu      85044 E=     -394.6153824151 steps=  612 RMS= 0.88103E-03 Markov E=    -394.6047237     t=   336146.0
Qu      85045 E=     -389.4345642379 steps=  524 RMS= 0.98883E-03 Markov E=    -394.6153824     t=   336147.6
Qu      85046 E=     -394.6288098341 steps=  805 RMS= 0.54160E-03 Markov E=    -394.6153824     t=   336150.3
Qu      85047 E=     -394.7564476046 steps=  676 RMS= 0.94814E-03 Markov E=    -394.6288098     t=   336152.5
Qu      85048 E=     -387.2239794982 steps=  479 RMS= 0.94114E-03 Markov E=    -394.7564476     t=   336153.8
Qu      85049 E=     -373.0479591733 steps=  940 RMS= 0.65573E-03 Markov E=    -394.7564476     t=   336157.1
Qu      85050 E=     -388.4912104047 steps=  642 RMS= 0.85110E-03 Markov E=    -394.7564476     t=   336159.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      85051 E=     -394.7382080015 steps=  502 RMS= 0.79703E-03 Markov E=    -394.7564476     t=   336160.5
Qu      85052 E=     -390.7676835586 steps=  596 RMS= 0.83047E-03 Markov E=    -394.7382080     t=   336162.3
Qu      85053 E=     -389.0144366284 steps=  914 RMS= 0.57773E-03 Markov E=    -394.7382080     t=   336165.6
Qu      85054 E=     -389.8305782242 steps=  746 RMS= 0.87329E-03 Markov E=    -394.7382080     t=   336168.1
Qu      85055 E=     -394.7435750913 steps=  878 RMS= 0.94851E-03 Markov E=    -394.7382080     t=   336171.1
Qu      85056 E=     -390.1759103636 steps=  757 RMS= 0.85869E-03 Markov E=    -394.7435751     t=   336173.7
Qu      85057 E=     -384.9678231069 steps=  728 RMS= 0.48038E-03 Markov E=    -394.7435751     t=   336176.1
Qu      85058 E=     -380.3333725896 steps=  720 RMS= 0.91747E-03 Markov E=    -394.7435751     t=   336178.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85059  did not converge
Qu      85059 E=   149354.3205928272 steps=  141 RMS=  8978.0     Markov E=    -394.7435751     t=   336179.5
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      85060 E=     -390.0691908254 steps=  847 RMS= 0.96023E-03 Markov E=    -394.7435751     t=   336182.5
Qu      85061 E=     -394.7409940700 steps=  412 RMS= 0.96404E-03 Markov E=    -394.7435751     t=   336183.6
Qu      85062 E=     -394.7488346556 steps=  502 RMS= 0.91506E-03 Markov E=    -394.7409941     t=   336185.0
Qu      85063 E=     -388.4280506928 steps=  502 RMS= 0.64494E-03 Markov E=    -394.7488347     t=   336186.5
Qu      85064 E=     -394.7410487638 steps=  678 RMS= 0.90132E-03 Markov E=    -394.7488347     t=   336188.6
Qu      85065 E=     -394.0432682216 steps=  877 RMS= 0.78851E-03 Markov E=    -394.7410488     t=   336191.5
Qu      85066 E=     -387.6311460137 steps=  526 RMS= 0.83924E-03 Markov E=    -394.0432682     t=   336193.1
Qu      85067 E=     -390.2570193097 steps=  695 RMS= 0.65786E-03 Markov E=    -394.0432682     t=   336195.4
Qu      85068 E=     -387.8587811869 steps=  966 RMS= 0.89835E-03 Markov E=    -394.0432682     t=   336198.8
Qu      85069 E=     -388.2961123752 steps=  899 RMS= 0.81093E-03 Markov E=    -394.0432682     t=   336201.8
Qu      85070 E=     -379.6637536429 steps=  880 RMS= 0.91072E-03 Markov E=    -394.0432682     t=   336204.6
Qu      85071 E=     -394.6121104856 steps=  564 RMS= 0.97410E-03 Markov E=    -394.0432682     t=   336206.3
Qu      85072 E=     -394.7410653607 steps=  614 RMS= 0.87723E-03 Markov E=    -394.6121105     t=   336208.2
Qu      85073 E=     -388.3466798373 steps=  866 RMS= 0.91214E-03 Markov E=    -394.7410654     t=   336211.1
Qu      85074 E=     -394.2467153369 steps=  889 RMS= 0.93594E-03 Markov E=    -394.7410654     t=   336214.2
Qu      85075 E=     -394.2411475793 steps=  580 RMS= 0.73542E-03 Markov E=    -394.2467153     t=   336216.0
WARNING - Quench   85076  did not converge
Qu      85076 E=   941044.4956685790 steps=10000 RMS= 0.90170     Markov E=    -394.2411476     t=   336256.6
Qu      85077 E=     -386.6241479091 steps=  931 RMS= 0.95458E-03 Markov E=    -394.2411476     t=   336260.0
Qu      85078 E=     -389.9363593485 steps=  640 RMS= 0.77134E-03 Markov E=    -394.2411476     t=   336262.0
Qu      85079 E=     -394.2386021039 steps=  455 RMS= 0.95587E-03 Markov E=    -394.2411476     t=   336263.2
Qu      85080 E=     -394.0090748855 steps= 1306 RMS= 0.74712E-03 Markov E=    -394.2386021     t=   336268.2
Qu      85081 E=     -394.9083070986 steps=  914 RMS= 0.86209E-03 Markov E=    -394.0090749     t=   336271.5
Qu      85082 E=     -370.3570238712 steps=  935 RMS= 0.49458E-03 Markov E=    -394.9083071     t=   336274.6
Qu      85083 E=     -367.9846360674 steps=  795 RMS= 0.61049E-03 Markov E=    -394.9083071     t=   336277.4
Qu      85084 E=     -391.0779342632 steps=  760 RMS= 0.71487E-03 Markov E=    -394.9083071     t=   336280.0
Qu      85085 E=     -385.2022885963 steps=  765 RMS= 0.85556E-03 Markov E=    -394.9083071     t=   336282.6
Qu      85086 E=     -388.0321268022 steps=  598 RMS= 0.68393E-03 Markov E=    -394.9083071     t=   336284.5
Qu      85087 E=     -389.6448146515 steps=  688 RMS= 0.94371E-03 Markov E=    -394.9083071     t=   336286.7
Qu      85088 E=     -387.0659869238 steps=  791 RMS= 0.89771E-03 Markov E=    -394.9083071     t=   336289.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85089  did not converge
Qu      85089 E=  1036970.9380837130 steps= 9022 RMS= 0.14641E-01 Markov E=    -394.9083071     t=   336330.2
Qu      85090 E=     -394.9082237289 steps=  426 RMS= 0.88083E-03 Markov E=    -394.9083071     t=   336331.3
Qu      85091 E=     -388.9402761589 steps=  769 RMS= 0.66964E-03 Markov E=    -394.9082237     t=   336334.0
Qu      85092 E=     -390.2734176571 steps=  558 RMS= 0.85898E-03 Markov E=    -394.9082237     t=   336335.7
Qu      85093 E=     -379.4433574816 steps=  764 RMS= 0.82435E-03 Markov E=    -394.9082237     t=   336338.1
Qu      85094 E=     -394.9096724067 steps=  550 RMS= 0.83890E-03 Markov E=    -394.9082237     t=   336339.8
Qu      85095 E=     -388.1824944560 steps=  476 RMS= 0.77104E-03 Markov E=    -394.9096724     t=   336341.1
Qu      85096 E=     -394.9082178286 steps=  384 RMS= 0.86914E-03 Markov E=    -394.9096724     t=   336342.1
Qu      85097 E=     -393.1104621817 steps=  551 RMS= 0.87554E-03 Markov E=    -394.9082178     t=   336343.8
Qu      85098 E=     -390.3699478696 steps=  561 RMS= 0.79128E-03 Markov E=    -394.9082178     t=   336345.5
Qu      85099 E=     -372.8339805516 steps=  943 RMS= 0.74155E-03 Markov E=    -394.9082178     t=   336348.7
Qu      85100 E=     2932.1589879932 steps=  648 RMS= 0.88146E-03 Markov E=    -394.9082178     t=   336350.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      85101 E=     -393.9541361990 steps=  518 RMS= 0.60587E-03 Markov E=    -394.9082178     t=   336352.4
Qu      85102 E=     -393.8773967468 steps=  632 RMS= 0.97819E-03 Markov E=    -393.9541362     t=   336354.5
Qu      85103 E=     -393.8773973451 steps=  381 RMS= 0.86568E-03 Markov E=    -393.8773967     t=   336355.5
Qu      85104 E=     -393.5041401330 steps=  615 RMS= 0.85071E-03 Markov E=    -393.8773973     t=   336357.5
Qu      85105 E=     -395.3751879110 steps=  493 RMS= 0.60419E-03 Markov E=    -393.5041401     t=   336359.0
WARNING - Quench   85106  did not converge
Qu      85106 E=   374051.1767407932 steps=10000 RMS= 0.37440     Markov E=    -395.3751879     t=   336400.5
Qu      85107 E=     -388.1786431341 steps= 1159 RMS= 0.88788E-03 Markov E=    -395.3751879     t=   336404.6
Qu      85108 E=     -377.0556575791 steps=  789 RMS= 0.78763E-03 Markov E=    -395.3751879     t=   336407.4
Qu      85109 E=     -391.3202887692 steps=  622 RMS= 0.88480E-03 Markov E=    -395.3751879     t=   336409.3
Qu      85110 E=     -380.0700436651 steps=  825 RMS= 0.90668E-03 Markov E=    -395.3751879     t=   336412.0
Qu      85111 E=     -376.2461352327 steps=  935 RMS= 0.92300E-03 Markov E=    -395.3751879     t=   336415.1
Qu      85112 E=     -387.6838739550 steps=  492 RMS= 0.96244E-03 Markov E=    -395.3751879     t=   336416.5
Qu      85113 E=     -369.2944301713 steps=  779 RMS= 0.79583E-03 Markov E=    -395.3751879     t=   336419.1
Qu      85114 E=     -395.3751751005 steps=  419 RMS= 0.95693E-03 Markov E=    -395.3751879     t=   336420.3
Qu      85115 E=     -380.7200103634 steps=  919 RMS= 0.81943E-03 Markov E=    -395.3751751     t=   336423.5
Qu      85116 E=     1587.0174594325 steps=  675 RMS= 0.97361E-03 Markov E=    -395.3751751     t=   336425.7
Qu      85117 E=     -392.9259839537 steps=  496 RMS= 0.95734E-03 Markov E=    -395.3751751     t=   336427.1
Qu      85118 E=     -388.9014284867 steps=  735 RMS= 0.98034E-03 Markov E=    -392.9259840     t=   336429.6
Qu      85119 E=     -384.4226763584 steps=  471 RMS= 0.88440E-03 Markov E=    -392.9259840     t=   336430.9
Qu      85120 E=     -386.2487165686 steps=  887 RMS= 0.75963E-03 Markov E=    -392.9259840     t=   336433.9
Qu      85121 E=     -376.2541333758 steps=  737 RMS= 0.94392E-03 Markov E=    -392.9259840     t=   336436.3
Qu      85122 E=     3328.6539502913 steps=  876 RMS= 0.87871E-03 Markov E=    -392.9259840     t=   336439.5
Qu      85123 E=     -391.6954348285 steps=  376 RMS= 0.95116E-03 Markov E=    -392.9259840     t=   336440.5
Qu      85124 E=     -384.7341186756 steps=  744 RMS= 0.73088E-03 Markov E=    -391.6954348     t=   336442.9
Qu      85125 E=     -389.0141301884 steps=  730 RMS= 0.83228E-03 Markov E=    -391.6954348     t=   336445.3
Qu      85126 E=     -391.4392705728 steps=  455 RMS= 0.89981E-03 Markov E=    -391.6954348     t=   336446.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85127  did not converge
Qu      85127 E=     -388.4531275830 steps=  989 RMS= 0.30808E-01 Markov E=    -391.4392706     t=   336450.2
Qu      85128 E=     -381.1146865867 steps=  551 RMS= 0.85555E-03 Markov E=    -391.4392706     t=   336451.9
Qu      85129 E=     -365.9037909967 steps=  629 RMS= 0.76404E-03 Markov E=    -391.4392706     t=   336453.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85130  did not converge
Qu      85130 E=   403109.2994566936 steps= 8396 RMS= 0.59806E-02 Markov E=    -391.4392706     t=   336491.0
Qu      85131 E=     -390.4652950169 steps=  769 RMS= 0.83162E-03 Markov E=    -391.4392706     t=   336493.7
Qu      85132 E=     -386.2834220894 steps=  785 RMS= 0.96817E-03 Markov E=    -391.4392706     t=   336496.4
Qu      85133 E=     -387.4434207570 steps=  807 RMS= 0.90323E-03 Markov E=    -391.4392706     t=   336499.2
Qu      85134 E=     -382.6875774667 steps=  480 RMS= 0.85557E-03 Markov E=    -391.4392706     t=   336500.6
Qu      85135 E=     -380.2928568772 steps=  964 RMS= 0.96002E-03 Markov E=    -391.4392706     t=   336504.0
Qu      85136 E=     -382.2658417840 steps=  964 RMS= 0.65125E-03 Markov E=    -391.4392706     t=   336507.3
Qu      85137 E=     -376.8315727035 steps=  917 RMS= 0.51048E-03 Markov E=    -391.4392706     t=   336510.4
Qu      85138 E=     -374.9833698876 steps=  949 RMS= 0.96122E-03 Markov E=    -391.4392706     t=   336513.6
Qu      85139 E=     -379.0920800931 steps= 1065 RMS= 0.99970E-03 Markov E=    -391.4392706     t=   336517.4
Qu      85140 E=     -372.3018648799 steps=  776 RMS= 0.91560E-03 Markov E=    -391.4392706     t=   336519.8
Qu      85141 E=     -380.2473805584 steps=  639 RMS= 0.92038E-03 Markov E=    -391.4392706     t=   336521.9
Qu      85142 E=     -389.4868043405 steps=  927 RMS= 0.89861E-03 Markov E=    -391.4392706     t=   336525.2
Qu      85143 E=     -387.8310388422 steps=  692 RMS= 0.92248E-03 Markov E=    -391.4392706     t=   336527.4
Qu      85144 E=     -374.5483489862 steps=  887 RMS= 0.92882E-03 Markov E=    -391.4392706     t=   336530.3
Qu      85145 E=     -389.0530591348 steps=  500 RMS= 0.97746E-03 Markov E=    -391.4392706     t=   336531.8
Qu      85146 E=     -382.3689692694 steps=  807 RMS= 0.80141E-03 Markov E=    -391.4392706     t=   336534.5
Qu      85147 E=     -385.5041430036 steps=  582 RMS= 0.97614E-03 Markov E=    -391.4392706     t=   336536.2
Qu      85148 E=     -389.5377400202 steps= 1003 RMS= 0.75626E-03 Markov E=    -391.4392706     t=   336539.9
Qu      85149 E=     -392.9410222861 steps=  596 RMS= 0.86281E-03 Markov E=    -389.5377400     t=   336541.7
Qu      85150 E=     -394.0195959641 steps=  659 RMS= 0.98871E-03 Markov E=    -392.9410223     t=   336543.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      85151 E=     -392.0832168698 steps=  733 RMS= 0.98975E-03 Markov E=    -394.0195960     t=   336546.2
Qu      85152 E=     -387.8014923766 steps=  371 RMS= 0.97943E-03 Markov E=    -394.0195960     t=   336547.1
Qu      85153 E=     -394.0195713753 steps=  549 RMS= 0.97534E-03 Markov E=    -394.0195960     t=   336548.8
Qu      85154 E=     -393.9458603022 steps=  535 RMS= 0.97572E-03 Markov E=    -394.0195714     t=   336550.4
Qu      85155 E=     -393.9458684237 steps=  577 RMS= 0.92239E-03 Markov E=    -393.9458603     t=   336552.2
Qu      85156 E=     -393.9458627749 steps=  493 RMS= 0.98583E-03 Markov E=    -393.9458684     t=   336553.6
Qu      85157 E=     -392.1812435064 steps=  748 RMS= 0.69687E-03 Markov E=    -393.9458628     t=   336556.1
Qu      85158 E=     -393.4750228122 steps=  750 RMS= 0.94432E-03 Markov E=    -393.9458628     t=   336558.7
Qu      85159 E=     -386.1257723951 steps=  778 RMS= 0.97500E-03 Markov E=    -393.4750228     t=   336561.1
Qu      85160 E=     -393.4694672562 steps=  495 RMS= 0.94827E-03 Markov E=    -393.4750228     t=   336562.6
Qu      85161 E=     -387.1937260555 steps=  821 RMS= 0.82957E-03 Markov E=    -393.4694673     t=   336565.4
Qu      85162 E=     -393.4775830914 steps=  842 RMS= 0.79484E-03 Markov E=    -393.4694673     t=   336568.2
Qu      85163 E=     -379.7693305819 steps=  645 RMS= 0.95809E-03 Markov E=    -393.4775831     t=   336570.3
Qu      85164 E=     -392.2401003778 steps=  636 RMS= 0.86284E-03 Markov E=    -393.4775831     t=   336572.3
Qu      85165 E=     -391.7844895451 steps=  781 RMS= 0.99169E-03 Markov E=    -392.2401004     t=   336574.9
Qu      85166 E=     -378.1302496857 steps=  858 RMS= 0.82054E-03 Markov E=    -391.7844895     t=   336577.7
Qu      85167 E=     -391.6605771672 steps=  609 RMS= 0.69549E-03 Markov E=    -391.7844895     t=   336579.6
Qu      85168 E=     -393.7413901273 steps=  850 RMS= 0.89312E-03 Markov E=    -391.6605772     t=   336582.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85169  did not converge
Qu      85169 E=     -384.5318711760 steps=  973 RMS= 0.95687E-01 Markov E=    -393.7413901     t=   336586.0
Qu      85170 E=     -391.2505210904 steps= 1041 RMS= 0.96772E-03 Markov E=    -393.7413901     t=   336589.6
Qu      85171 E=     -391.1757395529 steps=  404 RMS= 0.96270E-03 Markov E=    -391.2505211     t=   336590.7
Qu      85172 E=     -385.0177011455 steps= 1080 RMS= 0.84689E-03 Markov E=    -391.2505211     t=   336594.5
Qu      85173 E=     -389.4229899004 steps=  917 RMS= 0.57989E-03 Markov E=    -391.2505211     t=   336597.6
Qu      85174 E=     -390.0057530984 steps=  713 RMS= 0.85489E-03 Markov E=    -389.4229899     t=   336599.9
Qu      85175 E=     -386.5234996180 steps= 1092 RMS= 0.97045E-03 Markov E=    -390.0057531     t=   336603.6
Qu      85176 E=     -386.0485377272 steps=  722 RMS= 0.88801E-03 Markov E=    -390.0057531     t=   336606.0
Qu      85177 E=     -393.9696940885 steps=  477 RMS= 0.98745E-03 Markov E=    -390.0057531     t=   336607.3
Qu      85178 E=     -389.4395538466 steps=  997 RMS= 0.84096E-03 Markov E=    -393.9696941     t=   336610.9
Qu      85179 E=     -389.7041946610 steps=  769 RMS= 0.95119E-03 Markov E=    -393.9696941     t=   336613.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85180  did not converge
Qu      85180 E=     -389.0075257701 steps=  991 RMS= 0.33092E-01 Markov E=    -393.9696941     t=   336617.1
Qu      85181 E=     -393.9720278141 steps=  656 RMS= 0.99272E-03 Markov E=    -393.9696941     t=   336619.2
Qu      85182 E=     -387.9663509863 steps= 1270 RMS= 0.86185E-03 Markov E=    -393.9720278     t=   336623.8
Qu      85183 E=     -395.7529087966 steps=  649 RMS= 0.82060E-03 Markov E=    -393.9720278     t=   336625.9
Qu      85184 E=     -374.7237376220 steps=  773 RMS= 0.79613E-03 Markov E=    -395.7529088     t=   336628.4
Qu      85185 E=     -393.6532875106 steps=  734 RMS= 0.99590E-03 Markov E=    -395.7529088     t=   336630.9
Qu      85186 E=     -389.7861950113 steps=  604 RMS= 0.78427E-03 Markov E=    -395.7529088     t=   336632.8
Qu      85187 E=     -389.3795469207 steps=  606 RMS= 0.83506E-03 Markov E=    -395.7529088     t=   336634.6
Qu      85188 E=     -383.3545667147 steps= 1049 RMS= 0.95875E-03 Markov E=    -395.7529088     t=   336638.3
Qu      85189 E=     -372.5805410232 steps=  871 RMS= 0.78033E-03 Markov E=    -395.7529088     t=   336641.4
Qu      85190 E=     -393.7311528255 steps=  802 RMS= 0.76408E-03 Markov E=    -395.7529088     t=   336644.1
Qu      85191 E=     -387.0363595438 steps=  659 RMS= 0.84816E-03 Markov E=    -395.7529088     t=   336646.2
Qu      85192 E=     -393.3055702134 steps=  681 RMS= 0.99473E-03 Markov E=    -395.7529088     t=   336648.3
Qu      85193 E=     -388.0482962949 steps=  927 RMS= 0.73186E-03 Markov E=    -393.3055702     t=   336651.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85194  did not converge
Qu      85194 E=  1315048.6127455020 steps= 5654 RMS= 0.11399E-01 Markov E=    -393.3055702     t=   336675.7
Qu      85195 E=     -395.7555804913 steps=  757 RMS= 0.90178E-03 Markov E=    -393.3055702     t=   336678.3
Qu      85196 E=     -392.8742743018 steps=  851 RMS= 0.90615E-03 Markov E=    -395.7555805     t=   336681.2
Qu      85197 E=     -388.2133502583 steps=  466 RMS= 0.88931E-03 Markov E=    -395.7555805     t=   336682.5
Qu      85198 E=     -386.7934599531 steps=  619 RMS= 0.98582E-03 Markov E=    -395.7555805     t=   336684.4
Qu      85199 E=     -395.7529161208 steps=  598 RMS= 0.81401E-03 Markov E=    -395.7555805     t=   336686.3
Qu      85200 E=     -376.8357452587 steps=  647 RMS= 0.67836E-03 Markov E=    -395.7529161     t=   336688.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      85201 E=     -390.0725841731 steps=  717 RMS= 0.76728E-03 Markov E=    -395.7529161     t=   336690.8
Qu      85202 E=     -391.1450317710 steps=  737 RMS= 0.91949E-03 Markov E=    -395.7529161     t=   336693.3
Qu      85203 E=     -389.6555713290 steps=  758 RMS= 0.79842E-03 Markov E=    -395.7529161     t=   336695.9
Qu      85204 E=     -393.6780181234 steps=  759 RMS= 0.92075E-03 Markov E=    -395.7529161     t=   336698.4
Qu      85205 E=     -393.6529488760 steps=  832 RMS= 0.60993E-03 Markov E=    -393.6780181     t=   336701.3
Qu      85206 E=     -383.4112179791 steps=  488 RMS= 0.96015E-03 Markov E=    -393.6529489     t=   336702.7
Qu      85207 E=     -388.8556480272 steps=  471 RMS= 0.93682E-03 Markov E=    -393.6529489     t=   336704.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85208  did not converge
Qu      85208 E=   418462.0206069747 steps= 5505 RMS= 0.28599E-02 Markov E=    -393.6529489     t=   336727.9
Qu      85209 E=     -391.5871048146 steps=  708 RMS= 0.92071E-03 Markov E=    -393.6529489     t=   336730.2
Qu      85210 E=     -388.3668030216 steps=  661 RMS= 0.97323E-03 Markov E=    -393.6529489     t=   336732.3
Qu      85211 E=     -384.1353956630 steps=  581 RMS= 0.76041E-03 Markov E=    -393.6529489     t=   336734.1
Qu      85212 E=     -383.6610546130 steps=  904 RMS= 0.86937E-03 Markov E=    -393.6529489     t=   336737.0
Qu      85213 E=     -393.6529405286 steps=  878 RMS= 0.55519E-03 Markov E=    -393.6529489     t=   336740.1
Qu      85214 E=     -390.7222574158 steps=  697 RMS= 0.97016E-03 Markov E=    -393.6529405     t=   336742.3
Qu      85215 E=     4132.6704491148 steps= 1033 RMS= 0.88148E-03 Markov E=    -393.6529405     t=   336746.0
Qu      85216 E=     -393.6528994977 steps=  514 RMS= 0.95479E-03 Markov E=    -393.6529405     t=   336747.5
Qu      85217 E=     -389.6135559926 steps=  796 RMS= 0.88158E-03 Markov E=    -393.6528995     t=   336750.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85218  did not converge
Qu      85218 E=     -391.5870264230 steps=  990 RMS= 0.62251E-02 Markov E=    -393.6528995     t=   336753.8
Qu      85219 E=     -380.2202838061 steps=  702 RMS= 0.58689E-03 Markov E=    -391.5870264     t=   336756.0
Qu      85220 E=     -361.9153762899 steps=  988 RMS= 0.94824E-03 Markov E=    -391.5870264     t=   336759.7
Qu      85221 E=     -385.6589581650 steps=  862 RMS= 0.71336E-03 Markov E=    -391.5870264     t=   336762.4
WARNING - Quench   85222  did not converge
Qu      85222 E=  1028303.5552790720 steps=10000 RMS=  4.7792     Markov E=    -391.5870264     t=   336806.6
Qu      85223 E=     -377.8531675534 steps=  780 RMS= 0.79193E-03 Markov E=    -391.5870264     t=   336809.3
WARNING - Quench   85224  did not converge
Qu      85224 E=   939731.5780025570 steps=10000 RMS=  3.5969     Markov E=    -391.5870264     t=   336852.8
Qu      85225 E=     -376.6559037950 steps=  849 RMS= 0.53034E-03 Markov E=    -391.5870264     t=   336855.6
Qu      85226 E=     -384.0901440344 steps=  702 RMS= 0.95099E-03 Markov E=    -391.5870264     t=   336857.8
Qu      85227 E=     -393.6529230515 steps=  643 RMS= 0.87755E-03 Markov E=    -391.5870264     t=   336859.9
Qu      85228 E=     -393.6529252657 steps=  466 RMS= 0.94291E-03 Markov E=    -393.6529231     t=   336861.1
Qu      85229 E=     2985.1543182049 steps=  896 RMS= 0.99578E-03 Markov E=    -393.6529253     t=   336864.2
Qu      85230 E=     -387.7716197284 steps=  774 RMS= 0.95055E-03 Markov E=    -393.6529253     t=   336866.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85231  did not converge
Qu      85231 E=     -390.2747113757 steps=  973 RMS= 0.40504E-01 Markov E=    -393.6529253     t=   336870.4
Qu      85232 E=     -393.3903915477 steps=  580 RMS= 0.95709E-03 Markov E=    -393.6529253     t=   336872.2
Qu      85233 E=     -391.4731039584 steps= 1033 RMS= 0.98062E-03 Markov E=    -393.3903915     t=   336876.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85234  did not converge
Qu      85234 E=     -389.3494084152 steps=  992 RMS= 0.21005E-01 Markov E=    -393.3903915     t=   336879.6
Qu      85235 E=     -393.6528554683 steps=  447 RMS= 0.95951E-03 Markov E=    -393.3903915     t=   336880.9
Qu      85236 E=     -393.6529448241 steps=  645 RMS= 0.85115E-03 Markov E=    -393.6528555     t=   336883.0
Qu      85237 E=     -389.0484202003 steps=  495 RMS= 0.98435E-03 Markov E=    -393.6529448     t=   336884.4
Qu      85238 E=     -385.4908746471 steps=  749 RMS= 0.77418E-03 Markov E=    -393.6529448     t=   336886.8
Qu      85239 E=     -393.7559276860 steps=  873 RMS= 0.97621E-03 Markov E=    -393.6529448     t=   336889.9
Qu      85240 E=     -387.7352610976 steps=  632 RMS= 0.76962E-03 Markov E=    -393.7559277     t=   336892.0
Qu      85241 E=     -393.7510667447 steps=  357 RMS= 0.70374E-03 Markov E=    -393.7559277     t=   336892.9
Qu      85242 E=     -388.8380826425 steps=  576 RMS= 0.79423E-03 Markov E=    -393.7510667     t=   336894.6
Qu      85243 E=     -393.7510472016 steps=  451 RMS= 0.96454E-03 Markov E=    -393.7510667     t=   336895.9
Qu      85244 E=     -383.9036838956 steps=  764 RMS= 0.81411E-03 Markov E=    -393.7510472     t=   336898.4
Qu      85245 E=     -387.2385299275 steps=  979 RMS= 0.88529E-03 Markov E=    -393.7510472     t=   336901.8
Qu      85246 E=     -389.4072472420 steps=  900 RMS= 0.76922E-03 Markov E=    -393.7510472     t=   336905.0
Qu      85247 E=     -381.7542880077 steps= 1450 RMS= 0.96048E-03 Markov E=    -393.7510472     t=   336910.6
Qu      85248 E=     -390.4887085351 steps=  628 RMS= 0.75521E-03 Markov E=    -393.7510472     t=   336912.6
Qu      85249 E=     -385.8395615176 steps=  691 RMS= 0.86999E-03 Markov E=    -393.7510472     t=   336914.9
Qu      85250 E=     -373.0051868976 steps=  770 RMS= 0.50407E-03 Markov E=    -393.7510472     t=   336917.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      85251 E=     -383.5570676294 steps=  744 RMS= 0.92475E-03 Markov E=    -393.7510472     t=   336920.1
Qu      85252 E=     -389.3244871534 steps=  774 RMS= 0.98307E-03 Markov E=    -393.7510472     t=   336922.7
Qu      85253 E=     -394.9128593409 steps=  502 RMS= 0.65611E-03 Markov E=    -393.7510472     t=   336924.1
Qu      85254 E=     -393.5447051997 steps=  553 RMS= 0.88986E-03 Markov E=    -394.9128593     t=   336925.8
Qu      85255 E=     -378.9298977423 steps=  774 RMS= 0.93949E-03 Markov E=    -394.9128593     t=   336928.2
Qu      85256 E=     -390.6931914560 steps=  588 RMS= 0.89863E-03 Markov E=    -394.9128593     t=   336930.1
Qu      85257 E=     -384.3462541918 steps= 1228 RMS= 0.83303E-03 Markov E=    -394.9128593     t=   336934.6
Qu      85258 E=     -394.9198702008 steps=  974 RMS= 0.84860E-03 Markov E=    -394.9128593     t=   336938.0
Qu      85259 E=     -387.2668305624 steps=  686 RMS= 0.94085E-03 Markov E=    -394.9198702     t=   336940.2
Qu      85260 E=     -376.6215669688 steps=  817 RMS= 0.82660E-03 Markov E=    -394.9198702     t=   336943.0
Qu      85261 E=     -389.5602809794 steps=  692 RMS= 0.94796E-03 Markov E=    -394.9198702     t=   336945.3
Qu      85262 E=     -374.7762505096 steps=  694 RMS= 0.74426E-03 Markov E=    -394.9198702     t=   336947.5
Qu      85263 E=     -394.9042283448 steps=  483 RMS= 0.85688E-03 Markov E=    -394.9198702     t=   336948.9
Qu      85264 E=     -392.8822364759 steps=  699 RMS= 0.66278E-03 Markov E=    -394.9042283     t=   336951.2
Qu      85265 E=     -378.4121245673 steps=  935 RMS= 0.93082E-03 Markov E=    -394.9042283     t=   336954.4
Qu      85266 E=     -394.9128063056 steps= 1048 RMS= 0.99947E-03 Markov E=    -394.9042283     t=   336958.1
Qu      85267 E=     -384.9099348724 steps=  770 RMS= 0.81290E-03 Markov E=    -394.9128063     t=   336960.6
Qu      85268 E=     -394.9128007884 steps=  629 RMS= 0.86848E-03 Markov E=    -394.9128063     t=   336962.6
Qu      85269 E=     -389.2169081486 steps=  717 RMS= 0.92227E-03 Markov E=    -394.9128008     t=   336964.9
Qu      85270 E=     -394.9128088984 steps=  462 RMS= 0.82136E-03 Markov E=    -394.9128008     t=   336966.2
Qu      85271 E=     2101.7818072454 steps=  466 RMS= 0.98709E-03 Markov E=    -394.9128089     t=   336967.5
Qu      85272 E=     -390.7009710122 steps=  543 RMS= 0.87138E-03 Markov E=    -394.9128089     t=   336969.1
Qu      85273 E=     -386.4546429833 steps=  899 RMS= 0.64213E-03 Markov E=    -394.9128089     t=   336972.2
Qu      85274 E=     -386.0189714305 steps=  833 RMS= 0.71715E-03 Markov E=    -394.9128089     t=   336974.9
Qu      85275 E=     -382.0851152665 steps=  735 RMS= 0.92328E-03 Markov E=    -394.9128089     t=   336977.4
Qu      85276 E=     -386.4317580197 steps=  640 RMS= 0.63633E-03 Markov E=    -394.9128089     t=   336979.4
Qu      85277 E=     -385.7432927557 steps=  735 RMS= 0.56541E-03 Markov E=    -394.9128089     t=   336981.8
Qu      85278 E=     -384.7365086014 steps=  594 RMS= 0.82969E-03 Markov E=    -394.9128089     t=   336983.6
Qu      85279 E=     -371.9555958061 steps= 1191 RMS= 0.95694E-03 Markov E=    -394.9128089     t=   336987.7
Qu      85280 E=     -394.9128163464 steps=  432 RMS= 0.95456E-03 Markov E=    -394.9128089     t=   336988.8
Qu      85281 E=     -393.0281778553 steps=  443 RMS= 0.86738E-03 Markov E=    -394.9128163     t=   336990.0
Qu      85282 E=     -377.6480291838 steps=  670 RMS= 0.63758E-03 Markov E=    -393.0281779     t=   336992.3
Qu      85283 E=     -387.3444964648 steps=  630 RMS= 0.94159E-03 Markov E=    -393.0281779     t=   336994.2
Qu      85284 E=     -393.0281874533 steps=  433 RMS= 0.92610E-03 Markov E=    -393.0281779     t=   336995.4
Qu      85285 E=     -382.1499490604 steps=  701 RMS= 0.60737E-03 Markov E=    -393.0281875     t=   336997.7
Qu      85286 E=     -382.7431270386 steps=  883 RMS= 0.83390E-03 Markov E=    -393.0281875     t=   337000.8
Qu      85287 E=     -393.0305822197 steps=  523 RMS= 0.90921E-03 Markov E=    -393.0281875     t=   337002.4
Qu      85288 E=     -388.2381745066 steps=  425 RMS= 0.89313E-03 Markov E=    -393.0305822     t=   337003.5
Qu      85289 E=     -381.1730162554 steps=  654 RMS= 0.83560E-03 Markov E=    -393.0305822     t=   337005.6
Qu      85290 E=     -393.0280512608 steps=  437 RMS= 0.90071E-03 Markov E=    -393.0305822     t=   337006.7
Qu      85291 E=     -389.3379791215 steps=  684 RMS= 0.88426E-03 Markov E=    -393.0280513     t=   337009.0
Qu      85292 E=     -361.3943330248 steps=  949 RMS= 0.79865E-03 Markov E=    -393.0280513     t=   337012.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85293  did not converge
Qu      85293 E=     -379.0599665943 steps=  990 RMS= 0.47235E-02 Markov E=    -393.0280513     t=   337016.0
Qu      85294 E=     -381.6729180674 steps=  911 RMS= 0.93525E-03 Markov E=    -393.0280513     t=   337019.1
Qu      85295 E=     -372.0134508585 steps= 1073 RMS= 0.88480E-03 Markov E=    -393.0280513     t=   337023.0
Qu      85296 E=     -385.6633866009 steps= 1103 RMS= 0.93372E-03 Markov E=    -393.0280513     t=   337027.1
Qu      85297 E=     -392.5879061155 steps=  669 RMS= 0.83513E-03 Markov E=    -393.0280513     t=   337029.3
Qu      85298 E=     -373.9122330092 steps=  736 RMS= 0.89816E-03 Markov E=    -392.5879061     t=   337031.6
Qu      85299 E=     -370.0152016974 steps=  674 RMS= 0.98507E-03 Markov E=    -392.5879061     t=   337033.7
Qu      85300 E=     -390.2391490273 steps=  527 RMS= 0.91323E-03 Markov E=    -392.5879061     t=   337035.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      85301 E=     -392.5878774968 steps=  645 RMS= 0.62648E-03 Markov E=    -392.5879061     t=   337037.4
WARNING - Quench   85302  did not converge
Qu      85302 E=   928520.4050952221 steps=10000 RMS= 0.15649     Markov E=    -392.5878775     t=   337081.3
Qu      85303 E=     -381.6949419016 steps=  895 RMS= 0.60860E-03 Markov E=    -392.5878775     t=   337084.4
Qu      85304 E=     -392.5879233386 steps=  550 RMS= 0.86378E-03 Markov E=    -392.5878775     t=   337086.0
Qu      85305 E=     -390.5657106724 steps=  849 RMS= 0.91296E-03 Markov E=    -392.5879233     t=   337088.9
Qu      85306 E=     -393.0281408327 steps=  710 RMS= 0.80774E-03 Markov E=    -392.5879233     t=   337091.4
Qu      85307 E=     -393.0282068731 steps=  628 RMS= 0.99181E-03 Markov E=    -393.0281408     t=   337093.5
Qu      85308 E=     -384.9607827557 steps=  997 RMS= 0.50460E-03 Markov E=    -393.0282069     t=   337097.1
Qu      85309 E=     -379.8860234519 steps=  834 RMS= 0.79127E-03 Markov E=    -393.0282069     t=   337100.0
Qu      85310 E=     -393.0293192208 steps=  512 RMS= 0.99385E-03 Markov E=    -393.0282069     t=   337101.5
Qu      85311 E=     -389.2394619025 steps=  704 RMS= 0.87998E-03 Markov E=    -393.0293192     t=   337103.8
Qu      85312 E=     -384.5271054634 steps=  729 RMS= 0.78350E-03 Markov E=    -393.0293192     t=   337106.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85313  did not converge
Qu      85313 E=     -390.7218925933 steps=  992 RMS= 0.35824E-01 Markov E=    -393.0293192     t=   337110.0
WARNING - Quench   85314  did not converge
Qu      85314 E=   426812.3640968207 steps=10000 RMS= 0.21735E-02 Markov E=    -393.0293192     t=   337154.4
Qu      85315 E=     -379.8578016789 steps=  752 RMS= 0.70276E-03 Markov E=    -393.0293192     t=   337156.9
Qu      85316 E=     -381.9884135712 steps=  694 RMS= 0.80334E-03 Markov E=    -393.0293192     t=   337159.2
WARNING - Quench   85317  did not converge
Qu      85317 E=   978944.3809583859 steps=10000 RMS=  1.4404     Markov E=    -393.0293192     t=   337203.3
Qu      85318 E=     -392.5877931859 steps=  643 RMS= 0.98736E-03 Markov E=    -393.0293192     t=   337205.4
Qu      85319 E=     -390.4525279258 steps=  582 RMS= 0.94469E-03 Markov E=    -392.5877932     t=   337207.2
Qu      85320 E=     -387.0581898594 steps=  767 RMS= 0.94562E-03 Markov E=    -392.5877932     t=   337209.7
Qu      85321 E=     -391.5436767410 steps=  473 RMS= 0.88625E-03 Markov E=    -392.5877932     t=   337211.0
Qu      85322 E=     -381.7471707255 steps=  618 RMS= 0.87001E-03 Markov E=    -391.5436767     t=   337212.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85323  did not converge
Qu      85323 E=   426811.1365832331 steps= 9591 RMS= 0.30766E-02 Markov E=    -391.5436767     t=   337255.5
Qu      85324 E=     -390.6434144459 steps=  469 RMS= 0.82352E-03 Markov E=    -391.5436767     t=   337256.8
Qu      85325 E=     -382.7662439956 steps=  732 RMS= 0.82375E-03 Markov E=    -390.6434144     t=   337259.2
Qu      85326 E=     -390.1877163125 steps=  669 RMS= 0.91071E-03 Markov E=    -390.6434144     t=   337261.4
Qu      85327 E=     -385.9637571765 steps=  659 RMS= 0.83515E-03 Markov E=    -390.1877163     t=   337263.5
Qu      85328 E=     -388.5033221467 steps=  614 RMS= 0.63123E-03 Markov E=    -390.1877163     t=   337265.5
Qu      85329 E=     -385.8130248001 steps= 1278 RMS= 0.89309E-03 Markov E=    -388.5033221     t=   337270.2
Qu      85330 E=     -376.4005643878 steps=  807 RMS= 0.80019E-03 Markov E=    -388.5033221     t=   337273.0
Qu      85331 E=     -380.5516559699 steps=  720 RMS= 0.85796E-03 Markov E=    -388.5033221     t=   337275.4
Qu      85332 E=     -378.2739540788 steps=  791 RMS= 0.72284E-03 Markov E=    -388.5033221     t=   337278.1
Qu      85333 E=     -390.1877636511 steps=  470 RMS= 0.86316E-03 Markov E=    -388.5033221     t=   337279.4
Qu      85334 E=     -374.2252232449 steps=  979 RMS= 0.78885E-03 Markov E=    -390.1877637     t=   337282.8
Qu      85335 E=     -388.6838504908 steps=  812 RMS= 0.70904E-03 Markov E=    -390.1877637     t=   337285.6
Qu      85336 E=     -387.1239262885 steps=  740 RMS= 0.93088E-03 Markov E=    -390.1877637     t=   337288.0
Qu      85337 E=     -389.6267923626 steps=  378 RMS= 0.70306E-03 Markov E=    -390.1877637     t=   337288.9
Qu      85338 E=     -389.0513205841 steps=  491 RMS= 0.90025E-03 Markov E=    -389.6267924     t=   337290.4
Qu      85339 E=     -389.9318632535 steps=  811 RMS= 0.97895E-03 Markov E=    -389.0513206     t=   337293.2
Qu      85340 E=     -377.1372279587 steps=  989 RMS= 0.98194E-03 Markov E=    -389.9318633     t=   337296.7
Qu      85341 E=     -389.9625707604 steps=  868 RMS= 0.88677E-03 Markov E=    -389.9318633     t=   337299.8
Qu      85342 E=     -389.9624990452 steps=  741 RMS= 0.98128E-03 Markov E=    -389.9625708     t=   337302.3
Qu      85343 E=     1681.8122461873 steps=  970 RMS= 0.80575E-03 Markov E=    -389.9624990     t=   337305.8
Qu      85344 E=     -389.9650306633 steps=  851 RMS= 0.62844E-03 Markov E=    -389.9624990     t=   337308.8
WARNING - Quench   85345  did not converge
Qu      85345 E=  1341366.4950158450 steps=10000 RMS=  1.0728     Markov E=    -389.9650307     t=   337352.6
Qu      85346 E=     -389.9625839382 steps=  516 RMS= 0.78568E-03 Markov E=    -389.9650307     t=   337354.1
Qu      85347 E=     -384.6386125660 steps=  549 RMS= 0.97096E-03 Markov E=    -389.9625839     t=   337355.8
Qu      85348 E=     -385.1034055444 steps=  839 RMS= 0.83061E-03 Markov E=    -384.6386126     t=   337358.6
Qu      85349 E=     -382.1066990793 steps=  742 RMS= 0.91416E-03 Markov E=    -385.1034055     t=   337361.1
Qu      85350 E=     -384.2544496775 steps=  632 RMS= 0.97638E-03 Markov E=    -385.1034055     t=   337363.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      85351 E=     -377.4241757958 steps=  720 RMS= 0.61742E-03 Markov E=    -385.1034055     t=   337365.5
Qu      85352 E=     -384.9983026004 steps=  569 RMS= 0.98038E-03 Markov E=    -385.1034055     t=   337367.2
Qu      85353 E=     -387.6735306555 steps=  893 RMS= 0.83707E-03 Markov E=    -384.9983026     t=   337370.2
Qu      85354 E=     -385.3550947184 steps=  791 RMS= 0.56809E-03 Markov E=    -387.6735307     t=   337372.8
WARNING - Quench   85355  did not converge
Qu      85355 E=   926484.2688388492 steps=10000 RMS= 0.89502     Markov E=    -387.6735307     t=   337415.2
Qu      85356 E=     -370.1830202168 steps=  750 RMS= 0.84945E-03 Markov E=    -387.6735307     t=   337417.6
Qu      85357 E=     -388.7233135422 steps=  726 RMS= 0.94172E-03 Markov E=    -387.6735307     t=   337420.0
Qu      85358 E=     -388.7231835091 steps=  577 RMS= 0.81175E-03 Markov E=    -388.7233135     t=   337421.8
Qu      85359 E=     -388.9230193344 steps=  779 RMS= 0.64968E-03 Markov E=    -388.7231835     t=   337424.4
Qu      85360 E=     -388.9233318555 steps=  512 RMS= 0.97560E-03 Markov E=    -388.9230193     t=   337425.9
Qu      85361 E=     -382.1783377682 steps=  570 RMS= 0.88253E-03 Markov E=    -388.9233319     t=   337427.7
Qu      85362 E=     -374.5472936865 steps=  691 RMS= 0.62112E-03 Markov E=    -388.9233319     t=   337429.9
Qu      85363 E=     -385.6705896128 steps=  622 RMS= 0.84815E-03 Markov E=    -388.9233319     t=   337431.8
Qu      85364 E=     -378.5730873950 steps=  694 RMS= 0.92912E-03 Markov E=    -388.9233319     t=   337434.0
Qu      85365 E=     -378.5300364367 steps=  574 RMS= 0.95141E-03 Markov E=    -388.9233319     t=   337435.8
Qu      85366 E=     -388.9276454000 steps=  694 RMS= 0.96501E-03 Markov E=    -388.9233319     t=   337438.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85367  did not converge
Qu      85367 E=  2114971.5980115020 steps= 5513 RMS= 0.45698E-01 Markov E=    -388.9276454     t=   337461.4
Qu      85368 E=     -388.9232156245 steps=  711 RMS= 0.88740E-03 Markov E=    -388.9276454     t=   337463.8
Qu      85369 E=     -388.9233512666 steps=  657 RMS= 0.95130E-03 Markov E=    -388.9232156     t=   337465.9
Qu      85370 E=     -379.1170057281 steps=  863 RMS= 0.96677E-03 Markov E=    -388.9233513     t=   337468.8
Qu      85371 E=     -378.8393748128 steps=  582 RMS= 0.93651E-03 Markov E=    -388.9233513     t=   337470.6
Qu      85372 E=     -383.8884617284 steps=  795 RMS= 0.49762E-03 Markov E=    -388.9233513     t=   337473.3
Qu      85373 E=     -384.2594801515 steps=  760 RMS= 0.96678E-03 Markov E=    -388.9233513     t=   337475.9
Qu      85374 E=     -383.2124122597 steps=  950 RMS= 0.61509E-03 Markov E=    -388.9233513     t=   337479.2
Qu      85375 E=     -384.9941169101 steps=  641 RMS= 0.96129E-03 Markov E=    -388.9233513     t=   337481.3
WARNING - Quench   85376  did not converge
Qu      85376 E=  1022102.7922579000 steps=10000 RMS=  1.5305     Markov E=    -388.9233513     t=   337524.2
Qu      85377 E=     -388.1457821757 steps=  613 RMS= 0.89102E-03 Markov E=    -388.9233513     t=   337526.1
Qu      85378 E=     -378.9686361944 steps=  660 RMS= 0.61386E-03 Markov E=    -388.9233513     t=   337528.2
Qu      85379 E=     -388.7233102287 steps=  716 RMS= 0.52802E-03 Markov E=    -388.9233513     t=   337530.6
Qu      85380 E=     -386.3355925006 steps=  487 RMS= 0.87593E-03 Markov E=    -388.7233102     t=   337532.0
Qu      85381 E=     -388.7234331044 steps=  876 RMS= 0.51147E-03 Markov E=    -386.3355925     t=   337535.0
Qu      85382 E=     -388.7232548732 steps=  725 RMS= 0.63640E-03 Markov E=    -388.7234331     t=   337537.4
Qu      85383 E=     -389.7484265404 steps=  730 RMS= 0.63211E-03 Markov E=    -388.7232549     t=   337539.7
Qu      85384 E=     -390.1216810151 steps=  559 RMS= 0.80906E-03 Markov E=    -389.7484265     t=   337541.4
Qu      85385 E=     -373.0762438558 steps=  716 RMS= 0.95748E-03 Markov E=    -390.1216810     t=   337543.7
Qu      85386 E=     -390.1216503028 steps=  663 RMS= 0.88846E-03 Markov E=    -390.1216810     t=   337545.9
WARNING - Quench   85387  did not converge
Qu      85387 E=   387923.4657030852 steps=10000 RMS= 0.98807E-01 Markov E=    -390.1216503     t=   337589.1
Qu      85388 E=     -389.9100552227 steps=  507 RMS= 0.82951E-03 Markov E=    -390.1216503     t=   337590.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85389  did not converge
Qu      85389 E=     -388.3427892913 steps=  983 RMS= 0.12271     Markov E=    -390.1216503     t=   337594.2
Qu      85390 E=     -388.1807458886 steps=  714 RMS= 0.94024E-03 Markov E=    -390.1216503     t=   337596.6
Qu      85391 E=     -387.7891709363 steps=  705 RMS= 0.99670E-03 Markov E=    -390.1216503     t=   337598.9
Qu      85392 E=     -388.1809182662 steps=  886 RMS= 0.43771E-03 Markov E=    -390.1216503     t=   337602.0
Qu      85393 E=     -389.4889159683 steps=  639 RMS= 0.83298E-03 Markov E=    -390.1216503     t=   337604.0
Qu      85394 E=     -384.1043588558 steps=  761 RMS= 0.97737E-03 Markov E=    -390.1216503     t=   337606.6
Qu      85395 E=     -377.8678181786 steps=  630 RMS= 0.94660E-03 Markov E=    -390.1216503     t=   337608.6
Qu      85396 E=     2090.7440008821 steps=  864 RMS= 0.75233E-03 Markov E=    -390.1216503     t=   337611.6
Qu      85397 E=     -376.7651449009 steps=  640 RMS= 0.92843E-03 Markov E=    -390.1216503     t=   337613.6
Qu      85398 E=     -379.2563990313 steps=  813 RMS= 0.75282E-03 Markov E=    -390.1216503     t=   337616.3
Qu      85399 E=     -376.0784533325 steps=  765 RMS= 0.98983E-03 Markov E=    -390.1216503     t=   337618.8
Qu      85400 E=     -380.7752737040 steps=  642 RMS= 0.91667E-03 Markov E=    -390.1216503     t=   337620.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      85401 E=     -387.0595193335 steps=  821 RMS= 0.80082E-03 Markov E=    -390.1216503     t=   337623.7
WARNING - Quench   85402  did not converge
Qu      85402 E=  1168996.8778597340 steps=10000 RMS= 0.75334     Markov E=    -390.1216503     t=   337667.0
Qu      85403 E=     -389.4891002355 steps=  862 RMS= 0.89941E-03 Markov E=    -390.1216503     t=   337669.9
Qu      85404 E=     -390.6877090318 steps=  740 RMS= 0.95535E-03 Markov E=    -389.4891002     t=   337672.5
Qu      85405 E=     -386.5630349972 steps=  846 RMS= 0.77539E-03 Markov E=    -390.6877090     t=   337675.4
Qu      85406 E=     -386.3566512522 steps=  712 RMS= 0.88491E-03 Markov E=    -390.6877090     t=   337677.8
Qu      85407 E=     -390.6878538269 steps=  408 RMS= 0.95688E-03 Markov E=    -390.6877090     t=   337678.9
Qu      85408 E=     -387.7168898388 steps=  749 RMS= 0.88522E-03 Markov E=    -390.6878538     t=   337681.3
Qu      85409 E=     -388.6323174461 steps=  876 RMS= 0.93425E-03 Markov E=    -387.7168898     t=   337684.3
Qu      85410 E=     -388.6243163885 steps=  582 RMS= 0.76309E-03 Markov E=    -388.6323174     t=   337686.1
Qu      85411 E=     -387.3908562287 steps=  889 RMS= 0.94780E-03 Markov E=    -388.6243164     t=   337689.1
Qu      85412 E=     -388.3071494682 steps=  796 RMS= 0.90776E-03 Markov E=    -387.3908562     t=   337691.7
Qu      85413 E=     -385.8239533137 steps=  718 RMS= 0.96522E-03 Markov E=    -388.3071495     t=   337694.0
Qu      85414 E=     -389.1192465848 steps=  789 RMS= 0.85877E-03 Markov E=    -388.3071495     t=   337696.6
Qu      85415 E=     -386.8362511275 steps=  683 RMS= 0.99983E-03 Markov E=    -389.1192466     t=   337698.9
Qu      85416 E=     -387.5520353828 steps=  472 RMS= 0.95022E-03 Markov E=    -386.8362511     t=   337700.2
Qu      85417 E=     -387.5520639298 steps=  652 RMS= 0.91058E-03 Markov E=    -387.5520354     t=   337702.3
Qu      85418 E=     -385.6293227258 steps=  683 RMS= 0.73535E-03 Markov E=    -387.5520639     t=   337704.5
Qu      85419 E=     -387.5518912179 steps=  438 RMS= 0.90463E-03 Markov E=    -387.5520639     t=   337705.7
Qu      85420 E=     -386.1596569195 steps=  991 RMS= 0.55250E-03 Markov E=    -387.5518912     t=   337709.2
Qu      85421 E=     -385.0041086456 steps=  720 RMS= 0.96234E-03 Markov E=    -386.1596569     t=   337711.6
Qu      85422 E=     -386.1577706406 steps=  611 RMS= 0.78991E-03 Markov E=    -386.1596569     t=   337713.5
Qu      85423 E=     -376.0470272916 steps=  890 RMS= 0.94602E-03 Markov E=    -386.1577706     t=   337716.5
Qu      85424 E=     -383.7479035562 steps=  701 RMS= 0.98492E-03 Markov E=    -386.1577706     t=   337718.7
Qu      85425 E=     -377.0099294818 steps=  770 RMS= 0.64328E-03 Markov E=    -386.1577706     t=   337721.2
Qu      85426 E=     -390.4639208979 steps=  646 RMS= 0.81313E-03 Markov E=    -386.1577706     t=   337723.2
Qu      85427 E=     -390.4639686646 steps=  732 RMS= 0.74055E-03 Markov E=    -390.4639209     t=   337725.5
Qu      85428 E=     -390.4048296970 steps=  840 RMS= 0.98866E-03 Markov E=    -390.4639687     t=   337728.2
Qu      85429 E=     -391.2584708741 steps=  696 RMS= 0.93376E-03 Markov E=    -390.4048297     t=   337730.4
WARNING - Quench   85430  did not converge
Qu      85430 E=  1854201.7851968190 steps=10000 RMS=  20.318     Markov E=    -391.2584709     t=   337773.3
Qu      85431 E=     -391.2598622860 steps=  879 RMS= 0.81145E-03 Markov E=    -391.2584709     t=   337776.3
Qu      85432 E=     -392.9196537117 steps=  682 RMS= 0.76637E-03 Markov E=    -391.2598623     t=   337778.4
Qu      85433 E=     -395.4566118045 steps=  570 RMS= 0.79634E-03 Markov E=    -392.9196537     t=   337780.1
Qu      85434 E=     -395.4338494133 steps=  522 RMS= 0.93970E-03 Markov E=    -395.4566118     t=   337781.6
Qu      85435 E=     -397.9267892688 steps=  894 RMS= 0.78143E-03 Markov E=    -395.4338494     t=   337784.7
WARNING - Quench   85436  did not converge
Qu      85436 E=  1014340.9325454090 steps=10000 RMS=  1.1445     Markov E=    -397.9267893     t=   337827.0
Qu      85437 E=     -392.8781828409 steps=  754 RMS= 0.73715E-03 Markov E=    -397.9267893     t=   337829.5
Qu      85438 E=     -391.4783043936 steps=  822 RMS= 0.50362E-03 Markov E=    -397.9267893     t=   337832.2
Qu      85439 E=     -398.1247976088 steps=  489 RMS= 0.76120E-03 Markov E=    -397.9267893     t=   337833.6
Qu      85440 E=     -398.1248774642 steps=  536 RMS= 0.96806E-03 Markov E=    -398.1247976     t=   337835.2
Qu      85441 E=     2094.7147788131 steps=  616 RMS= 0.82424E-03 Markov E=    -398.1248775     t=   337837.1
Qu      85442 E=     -398.1249203961 steps=  903 RMS= 0.96155E-03 Markov E=    -398.1248775     t=   337840.2
Qu      85443 E=     -397.1700254257 steps=  490 RMS= 0.93460E-03 Markov E=    -398.1249204     t=   337841.6
Qu      85444 E=     -395.8282219689 steps=  645 RMS= 0.93825E-03 Markov E=    -397.1700254     t=   337843.7
Qu      85445 E=     -398.0123444352 steps=  911 RMS= 0.99201E-03 Markov E=    -397.1700254     t=   337846.9
Qu      85446 E=     -393.4284179839 steps=  497 RMS= 0.81509E-03 Markov E=    -398.0123444     t=   337848.3
Qu      85447 E=     -398.1248611986 steps=  884 RMS= 0.99124E-03 Markov E=    -398.0123444     t=   337851.3
Qu      85448 E=     -398.1245667569 steps=  772 RMS= 0.86723E-03 Markov E=    -398.1248612     t=   337853.8
Qu      85449 E=     -398.1248519617 steps=  652 RMS= 0.90608E-03 Markov E=    -398.1245668     t=   337855.9
Qu      85450 E=     -378.4142762565 steps=  888 RMS= 0.88900E-03 Markov E=    -398.1248520     t=   337858.9
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      85451 E=     -391.3293091768 steps=  702 RMS= 0.95302E-03 Markov E=    -398.1248520     t=   337861.1
Qu      85452 E=     -398.1250274031 steps=  593 RMS= 0.92645E-03 Markov E=    -398.1248520     t=   337862.9
Qu      85453 E=     -386.8522573962 steps= 1234 RMS= 0.86010E-03 Markov E=    -398.1250274     t=   337867.2
Qu      85454 E=     -381.9829739915 steps=  851 RMS= 0.87352E-03 Markov E=    -398.1250274     t=   337870.0
Qu      85455 E=     -395.0112545947 steps=  622 RMS= 0.89660E-03 Markov E=    -398.1250274     t=   337871.9
Qu      85456 E=     2109.9390330253 steps=  898 RMS= 0.72657E-03 Markov E=    -398.1250274     t=   337874.9
Qu      85457 E=     -395.9683123680 steps=  774 RMS= 0.91936E-03 Markov E=    -398.1250274     t=   337877.5
Qu      85458 E=     2107.1631722639 steps=  846 RMS= 0.93127E-03 Markov E=    -398.1250274     t=   337880.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85459  did not converge
Qu      85459 E=     -392.7953366358 steps=  991 RMS= 0.19229E-01 Markov E=    -398.1250274     t=   337883.9
Qu      85460 E=     -392.8213884194 steps=  714 RMS= 0.84135E-03 Markov E=    -398.1250274     t=   337886.2
Qu      85461 E=     -398.1248749630 steps=  598 RMS= 0.97320E-03 Markov E=    -398.1250274     t=   337888.1
Qu      85462 E=     -398.1246695255 steps=  563 RMS= 0.91411E-03 Markov E=    -398.1248750     t=   337889.8
Qu      85463 E=     -387.7752832010 steps=  696 RMS= 0.99467E-03 Markov E=    -398.1246695     t=   337892.0
Qu      85464 E=     -398.1249109240 steps=  515 RMS= 0.51872E-03 Markov E=    -398.1246695     t=   337893.5
Qu      85465 E=     -393.0376826731 steps=  677 RMS= 0.71766E-03 Markov E=    -398.1249109     t=   337895.6
Qu      85466 E=     -392.5310740573 steps=  625 RMS= 0.75496E-03 Markov E=    -398.1249109     t=   337897.5
Qu      85467 E=     -378.9916345941 steps=  788 RMS= 0.93823E-03 Markov E=    -398.1249109     t=   337900.1
Qu      85468 E=     -395.0112271749 steps=  730 RMS= 0.86233E-03 Markov E=    -398.1249109     t=   337902.5
Qu      85469 E=     -386.5398681540 steps=  616 RMS= 0.65499E-03 Markov E=    -398.1249109     t=   337904.3
Qu      85470 E=     -393.9746653448 steps=  755 RMS= 0.90947E-03 Markov E=    -398.1249109     t=   337906.8
Qu      85471 E=     -393.0470064245 steps=  901 RMS= 0.75199E-03 Markov E=    -393.9746653     t=   337910.0
Qu      85472 E=     -388.8604805451 steps=  937 RMS= 0.76626E-03 Markov E=    -393.9746653     t=   337913.4
Qu      85473 E=     -391.8514490511 steps=  622 RMS= 0.84150E-03 Markov E=    -393.9746653     t=   337915.4
WARNING - Quench   85474  did not converge
Qu      85474 E=  1057398.7228840940 steps=10000 RMS=  1.3365     Markov E=    -393.9746653     t=   337958.8
Qu      85475 E=     -391.0174288226 steps=  462 RMS= 0.91230E-03 Markov E=    -393.9746653     t=   337960.0
Qu      85476 E=     -384.5850931417 steps=  717 RMS= 0.98778E-03 Markov E=    -393.9746653     t=   337962.4
Qu      85477 E=     -386.0495107297 steps=  747 RMS= 0.85790E-03 Markov E=    -393.9746653     t=   337964.8
Qu      85478 E=     -393.9745453436 steps=  765 RMS= 0.89179E-03 Markov E=    -393.9746653     t=   337967.4
WARNING - Quench   85479  did not converge
Qu      85479 E=   925169.1582595858 steps=10000 RMS=  1.5710     Markov E=    -393.9745453     t=   338009.3
Qu      85480 E=     -380.0156798747 steps=  515 RMS= 0.79135E-03 Markov E=    -393.9745453     t=   338010.7
WARNING - Quench   85481  did not converge
Qu      85481 E=   602089.4761979014 steps=10000 RMS= 0.49145     Markov E=    -393.9745453     t=   338054.4
Qu      85482 E=     -384.0077178552 steps=  622 RMS= 0.91661E-03 Markov E=    -393.9745453     t=   338056.4
Qu      85483 E=     -389.6917796984 steps=  732 RMS= 0.96652E-03 Markov E=    -393.9745453     t=   338058.8
Qu      85484 E=     -395.4344633313 steps=  700 RMS= 0.67116E-03 Markov E=    -393.9745453     t=   338061.2
Qu      85485 E=     -393.0570088977 steps=  777 RMS= 0.96173E-03 Markov E=    -395.4344633     t=   338063.8
Qu      85486 E=     -391.0572692603 steps=  544 RMS= 0.87146E-03 Markov E=    -393.0570089     t=   338065.5
Qu      85487 E=     -379.3890359851 steps=  737 RMS= 0.78114E-03 Markov E=    -393.0570089     t=   338068.0
Qu      85488 E=     -392.9336375861 steps=  843 RMS= 0.93127E-03 Markov E=    -393.0570089     t=   338070.9
Qu      85489 E=     -388.2865971854 steps=  834 RMS= 0.83849E-03 Markov E=    -392.9336376     t=   338073.8
Qu      85490 E=     -392.3663628059 steps=  698 RMS= 0.65506E-03 Markov E=    -388.2865972     t=   338076.0
Qu      85491 E=     -392.3587818762 steps=  695 RMS= 0.92799E-03 Markov E=    -392.3663628     t=   338078.4
Qu      85492 E=     -392.5808651822 steps=  690 RMS= 0.78674E-03 Markov E=    -392.3587819     t=   338080.6
Qu      85493 E=     -391.9474615562 steps=  574 RMS= 0.88042E-03 Markov E=    -392.5808652     t=   338082.4
Qu      85494 E=     -391.1623838671 steps=  850 RMS= 0.72030E-03 Markov E=    -391.9474616     t=   338085.3
Qu      85495 E=     -391.9488574483 steps=  685 RMS= 0.81874E-03 Markov E=    -391.1623839     t=   338087.5
Qu      85496 E=     -385.6802801647 steps=  763 RMS= 0.88872E-03 Markov E=    -391.9488574     t=   338090.7
Qu      85497 E=     -390.9854747718 steps=  599 RMS= 0.88105E-03 Markov E=    -391.9488574     t=   338092.9
Qu      85498 E=     -390.3540676434 steps=  663 RMS= 0.59844E-03 Markov E=    -390.9854748     t=   338095.3
Qu      85499 E=     -381.7103315470 steps=  820 RMS= 0.80610E-03 Markov E=    -390.3540676     t=   338098.6
Qu      85500 E=     -391.8040396667 steps=  650 RMS= 0.67131E-03 Markov E=    -390.3540676     t=   338101.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      85501 E=     3290.5113213713 steps=  736 RMS= 0.97544E-03 Markov E=    -391.8040397     t=   338103.9
Qu      85502 E=     -392.5881633931 steps=  766 RMS= 0.67040E-03 Markov E=    -391.8040397     t=   338106.9
Qu      85503 E=     -384.9664471841 steps=  704 RMS= 0.86826E-03 Markov E=    -392.5881634     t=   338109.6
WARNING - Quench   85504  did not converge
Qu      85504 E=   429768.4266761630 steps=10000 RMS= 0.35987E-01 Markov E=    -392.5881634     t=   338163.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85505  did not converge
Qu      85505 E=   419771.1901327923 steps= 7686 RMS= 0.93161E-02 Markov E=    -392.5881634     t=   338205.1
Qu      85506 E=     -392.2663332115 steps=  791 RMS= 0.90024E-03 Markov E=    -392.5881634     t=   338208.3
Qu      85507 E=     -391.3301086850 steps=  708 RMS= 0.83910E-03 Markov E=    -392.2663332     t=   338211.0
Qu      85508 E=     -392.2663055578 steps=  610 RMS= 0.72034E-03 Markov E=    -392.2663332     t=   338213.2
Qu      85509 E=     -392.4794755606 steps= 1034 RMS= 0.73754E-03 Markov E=    -392.2663056     t=   338217.7
Qu      85510 E=     -388.0678967733 steps=  932 RMS= 0.87494E-03 Markov E=    -392.4794756     t=   338221.7
Qu      85511 E=     -393.4637668409 steps=  976 RMS= 0.96500E-03 Markov E=    -392.4794756     t=   338225.9
Qu      85512 E=     -395.9692002221 steps=  738 RMS= 0.47573E-03 Markov E=    -393.4637668     t=   338228.9
Qu      85513 E=     -396.2126501621 steps=  597 RMS= 0.79945E-03 Markov E=    -395.9692002     t=   338231.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85514  did not converge
Qu      85514 E=   150691.7681497261 steps=  326 RMS=  53.850     Markov E=    -396.2126502     t=   338232.7
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      85515 E=     -394.6165944240 steps=  802 RMS= 0.73274E-03 Markov E=    -396.2126502     t=   338236.0
Qu      85516 E=     -393.7566118167 steps=  698 RMS= 0.70709E-03 Markov E=    -396.2126502     t=   338238.7
Qu      85517 E=     -396.1340003328 steps=  740 RMS= 0.91675E-03 Markov E=    -396.2126502     t=   338241.7
Qu      85518 E=     -392.2346233059 steps=  779 RMS= 0.89911E-03 Markov E=    -396.1340003     t=   338244.9
Qu      85519 E=     -396.1105643297 steps=  499 RMS= 0.86817E-03 Markov E=    -396.1340003     t=   338246.6
Qu      85520 E=     -383.5996777108 steps=  641 RMS= 0.66725E-03 Markov E=    -396.1105643     t=   338249.0
Qu      85521 E=     -393.2470257528 steps=  455 RMS= 0.80455E-03 Markov E=    -396.1105643     t=   338250.4
Qu      85522 E=     -375.9939439688 steps=  679 RMS= 0.86958E-03 Markov E=    -396.1105643     t=   338253.1
Qu      85523 E=     -398.0174244509 steps=  862 RMS= 0.90097E-03 Markov E=    -396.1105643     t=   338256.7
Qu      85524 E=     -393.5137264160 steps=  704 RMS= 0.94735E-03 Markov E=    -398.0174245     t=   338259.4
Qu      85525 E=     -385.2047100513 steps=  943 RMS= 0.99350E-03 Markov E=    -398.0174245     t=   338263.5
Qu      85526 E=     -378.9785080887 steps= 1458 RMS= 0.99006E-03 Markov E=    -398.0174245     t=   338270.0
Qu      85527 E=     -395.2584296433 steps=  531 RMS= 0.96396E-03 Markov E=    -398.0174245     t=   338271.8
Qu      85528 E=     -398.0175095432 steps=  722 RMS= 0.79597E-03 Markov E=    -398.0174245     t=   338274.7
Qu      85529 E=     -398.0174565979 steps=  511 RMS= 0.75537E-03 Markov E=    -398.0175095     t=   338276.5
Qu      85530 E=     -393.7928310832 steps=  767 RMS= 0.64471E-03 Markov E=    -398.0174566     t=   338279.5
Qu      85531 E=     -390.1667866407 steps=  955 RMS= 0.91641E-03 Markov E=    -398.0174566     t=   338283.6
Qu      85532 E=     -388.4469848332 steps=  730 RMS= 0.88918E-03 Markov E=    -398.0174566     t=   338286.5
Qu      85533 E=     -395.9691889788 steps=  776 RMS= 0.86959E-03 Markov E=    -398.0174566     t=   338289.7
Qu      85534 E=     2985.9144050369 steps=  676 RMS= 0.96618E-03 Markov E=    -395.9691890     t=   338292.2
Qu      85535 E=     -393.7302758556 steps=  498 RMS= 0.82270E-03 Markov E=    -395.9691890     t=   338293.9
Qu      85536 E=     -391.7307261986 steps=  869 RMS= 0.84679E-03 Markov E=    -395.9691890     t=   338297.5
Qu      85537 E=     3276.9464253249 steps=  656 RMS= 0.91282E-03 Markov E=    -395.9691890     t=   338299.9
Qu      85538 E=     -394.3775501730 steps=  915 RMS= 0.84036E-03 Markov E=    -395.9691890     t=   338303.7
Qu      85539 E=     -391.7893643615 steps=  757 RMS= 0.89475E-03 Markov E=    -395.9691890     t=   338306.7
Qu      85540 E=     -389.2395903299 steps=  816 RMS= 0.88576E-03 Markov E=    -395.9691890     t=   338310.0
Qu      85541 E=     -395.9372194597 steps=  769 RMS= 0.91064E-03 Markov E=    -395.9691890     t=   338313.0
Qu      85542 E=     -394.8380725533 steps=  929 RMS= 0.69805E-03 Markov E=    -395.9372195     t=   338317.0
Qu      85543 E=     -392.4348324497 steps=  658 RMS= 0.90096E-03 Markov E=    -394.8380726     t=   338319.5
Qu      85544 E=     -384.8427637231 steps=  761 RMS= 0.90556E-03 Markov E=    -392.4348324     t=   338322.5
Qu      85545 E=     -394.4696314736 steps=  598 RMS= 0.97491E-03 Markov E=    -392.4348324     t=   338324.8
Qu      85546 E=     -375.8403052370 steps=  908 RMS= 0.90016E-03 Markov E=    -394.4696315     t=   338328.6
Qu      85547 E=     -386.1937270772 steps= 1022 RMS= 0.80728E-03 Markov E=    -394.4696315     t=   338333.0
Qu      85548 E=     -393.7328727508 steps=  720 RMS= 0.88159E-03 Markov E=    -394.4696315     t=   338335.9
Qu      85549 E=     -389.6577603921 steps=  674 RMS= 0.74484E-03 Markov E=    -394.4696315     t=   338338.3
Qu      85550 E=     -395.1095596648 steps=  472 RMS= 0.95448E-03 Markov E=    -394.4696315     t=   338339.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      85551 E=     -394.6567248351 steps=  863 RMS= 0.80650E-03 Markov E=    -395.1095597     t=   338343.4
WARNING - Quench   85552  did not converge
Qu      85552 E=  2326728.4718443170 steps=10000 RMS=  1.3408     Markov E=    -394.6567248     t=   338396.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85553  did not converge
Qu      85553 E=     -393.0852084974 steps=  988 RMS= 0.85472E-01 Markov E=    -394.6567248     t=   338400.5
Qu      85554 E=     -391.5155961076 steps=  735 RMS= 0.75745E-03 Markov E=    -394.6567248     t=   338403.5
Qu      85555 E=   147388.2320193552 steps= 5479 RMS= 0.75868E-03 Markov E=    -394.6567248     t=   338432.3
Qu      85556 E=     -397.6800746987 steps=  526 RMS= 0.90723E-03 Markov E=    -394.6567248     t=   338434.1
Qu      85557 E=     -389.1222506698 steps=  792 RMS= 0.92921E-03 Markov E=    -397.6800747     t=   338437.2
Qu      85558 E=     -397.3157699496 steps=  944 RMS= 0.57268E-03 Markov E=    -397.6800747     t=   338441.3
Qu      85559 E=     -397.7660570365 steps=  846 RMS= 0.86010E-03 Markov E=    -397.6800747     t=   338444.8
Qu      85560 E=     -389.8882384130 steps=  746 RMS= 0.94545E-03 Markov E=    -397.7660570     t=   338447.8
Qu      85561 E=     -387.9648723381 steps=  835 RMS= 0.80574E-03 Markov E=    -397.7660570     t=   338451.4
Qu      85562 E=     -396.3835585211 steps=  595 RMS= 0.88882E-03 Markov E=    -397.7660570     t=   338453.5
Qu      85563 E=     -397.5791675817 steps=  904 RMS= 0.80652E-03 Markov E=    -397.7660570     t=   338457.4
Qu      85564 E=     -397.8561135331 steps=  632 RMS= 0.81255E-03 Markov E=    -397.5791676     t=   338459.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85565  did not converge
Qu      85565 E=     -394.8992351143 steps=  994 RMS= 0.10422E-01 Markov E=    -397.8561135     t=   338464.3
Qu      85566 E=     -392.0956668755 steps=  961 RMS= 0.70501E-03 Markov E=    -397.8561135     t=   338468.3
Qu      85567 E=     -393.0226015067 steps=  800 RMS= 0.81684E-03 Markov E=    -397.8561135     t=   338471.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85568  did not converge
Qu      85568 E=   147611.2648733978 steps= 4964 RMS= 0.40681E-02 Markov E=    -397.8561135     t=   338498.3
Qu      85569 E=     -397.7686853251 steps=  464 RMS= 0.93328E-03 Markov E=    -397.8561135     t=   338499.7
Qu      85570 E=     -393.8353923610 steps=  879 RMS= 0.95460E-03 Markov E=    -397.7686853     t=   338503.3
Qu      85571 E=     -396.6328607270 steps=  654 RMS= 0.87691E-03 Markov E=    -397.7686853     t=   338505.8
Qu      85572 E=     -396.6328876998 steps=  549 RMS= 0.62244E-03 Markov E=    -397.7686853     t=   338507.6
Qu      85573 E=     -373.5722547836 steps=  637 RMS= 0.93844E-03 Markov E=    -396.6328877     t=   338509.8
Qu      85574 E=     -390.6309327510 steps=  959 RMS= 0.92236E-03 Markov E=    -396.6328877     t=   338513.9
Qu      85575 E=     -391.7977081063 steps=  688 RMS= 0.97568E-03 Markov E=    -396.6328877     t=   338516.5
Qu      85576 E=     -388.8115875795 steps=  638 RMS= 0.91576E-03 Markov E=    -396.6328877     t=   338518.8
Qu      85577 E=     -385.7838889464 steps= 1068 RMS= 0.68248E-03 Markov E=    -396.6328877     t=   338523.2
Qu      85578 E=     -372.6098762339 steps=  796 RMS= 0.99317E-03 Markov E=    -396.6328877     t=   338526.5
Qu      85579 E=     -391.7745895271 steps=  710 RMS= 0.96284E-03 Markov E=    -396.6328877     t=   338529.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85580  did not converge
Qu      85580 E=   416703.6594618111 steps= 6956 RMS= 0.51070E-02 Markov E=    -396.6328877     t=   338566.9
Qu      85581 E=     -391.9417184451 steps=  589 RMS= 0.89849E-03 Markov E=    -396.6328877     t=   338569.0
Qu      85582 E=     -385.1319777169 steps=  687 RMS= 0.94900E-03 Markov E=    -396.6328877     t=   338571.4
Qu      85583 E=     -387.4947904897 steps=  959 RMS= 0.83874E-03 Markov E=    -396.6328877     t=   338574.6
Qu      85584 E=     -395.2997515971 steps=  680 RMS= 0.87701E-03 Markov E=    -396.6328877     t=   338576.8
Qu      85585 E=     -396.6363173833 steps=  740 RMS= 0.90196E-03 Markov E=    -396.6328877     t=   338579.2
Qu      85586 E=     -395.8015461827 steps=  531 RMS= 0.86661E-03 Markov E=    -396.6363174     t=   338580.8
Qu      85587 E=     -391.0374838972 steps=  828 RMS= 0.78024E-03 Markov E=    -395.8015462     t=   338583.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85588  did not converge
Qu      85588 E=   429770.0852488580 steps= 7946 RMS= 0.11629E-02 Markov E=    -395.8015462     t=   338618.0
Qu      85589 E=     -393.6045566750 steps=  693 RMS= 0.83471E-03 Markov E=    -395.8015462     t=   338620.2
Qu      85590 E=     -392.6239899878 steps=  554 RMS= 0.90484E-03 Markov E=    -393.6045567     t=   338621.9
Qu      85591 E=     -386.2923258165 steps=  789 RMS= 0.85275E-03 Markov E=    -392.6239900     t=   338624.6
Qu      85592 E=     -395.3033127042 steps=  835 RMS= 0.82924E-03 Markov E=    -392.6239900     t=   338627.5
Qu      85593 E=     -387.4568201597 steps=  851 RMS= 0.99999E-03 Markov E=    -395.3033127     t=   338630.5
Qu      85594 E=     -392.0542228546 steps=  953 RMS= 0.91632E-03 Markov E=    -395.3033127     t=   338633.8
WARNING - Quench   85595  did not converge
Qu      85595 E=  1618742.2538217050 steps=10000 RMS=  22.458     Markov E=    -392.0542229     t=   338678.4
Qu      85596 E=     -393.2240658409 steps=  886 RMS= 0.48516E-03 Markov E=    -392.0542229     t=   338681.4
Qu      85597 E=     -385.5127005334 steps= 1033 RMS= 0.80902E-03 Markov E=    -393.2240658     t=   338685.1
Qu      85598 E=     -388.7256324620 steps=  690 RMS= 0.67095E-03 Markov E=    -393.2240658     t=   338687.3
Qu      85599 E=     -390.1860157082 steps=  488 RMS= 0.88033E-03 Markov E=    -393.2240658     t=   338688.6
Qu      85600 E=     -398.7551634640 steps=  685 RMS= 0.87221E-03 Markov E=    -393.2240658     t=   338690.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      85601 E=     -398.7638364590 steps=  476 RMS= 0.98269E-03 Markov E=    -398.7551635     t=   338692.2
Qu      85602 E=     -398.7581204338 steps=  757 RMS= 0.93279E-03 Markov E=    -398.7638365     t=   338694.8
Qu      85603 E=     -396.0259779371 steps=  856 RMS= 0.76928E-03 Markov E=    -398.7581204     t=   338697.8
WARNING - Quench   85604  did not converge
Qu      85604 E=   404223.7309252730 steps=10000 RMS= 0.68026     Markov E=    -398.7581204     t=   338740.3
Qu      85605 E=     -380.1228808018 steps=  950 RMS= 0.87995E-03 Markov E=    -398.7581204     t=   338743.4
Qu      85606 E=     -383.0511578096 steps=  959 RMS= 0.81524E-03 Markov E=    -398.7581204     t=   338746.5
Qu      85607 E=     -382.7346564000 steps=  744 RMS= 0.82230E-03 Markov E=    -398.7581204     t=   338748.8
Qu      85608 E=     -391.9678780371 steps=  756 RMS= 0.98273E-03 Markov E=    -398.7581204     t=   338751.3
Qu      85609 E=     -397.9213368655 steps=  671 RMS= 0.89279E-03 Markov E=    -398.7581204     t=   338753.5
Qu      85610 E=     -397.9251936813 steps=  760 RMS= 0.90588E-03 Markov E=    -397.9213369     t=   338755.9
Qu      85611 E=     -391.3443466332 steps=  674 RMS= 0.88557E-03 Markov E=    -397.9251937     t=   338758.1
Qu      85612 E=     -394.3419721049 steps=  717 RMS= 0.62805E-03 Markov E=    -397.9251937     t=   338760.4
Qu      85613 E=     -381.8396936285 steps=  922 RMS= 0.84151E-03 Markov E=    -397.9251937     t=   338763.4
Qu      85614 E=     -397.9213199673 steps=  627 RMS= 0.92975E-03 Markov E=    -397.9251937     t=   338765.4
Qu      85615 E=     -388.2747208826 steps=  663 RMS= 0.82918E-03 Markov E=    -397.9213200     t=   338767.4
Qu      85616 E=     -397.9213839026 steps=  378 RMS= 0.85815E-03 Markov E=    -397.9213200     t=   338768.4
Qu      85617 E=     -397.9214580005 steps=  624 RMS= 0.72293E-03 Markov E=    -397.9213839     t=   338770.3
Qu      85618 E=     -391.5602217044 steps=  739 RMS= 0.74967E-03 Markov E=    -397.9214580     t=   338772.7
Qu      85619 E=     -388.6207543646 steps=  581 RMS= 0.83887E-03 Markov E=    -397.9214580     t=   338774.5
Qu      85620 E=     -393.9332925571 steps=  484 RMS= 0.94449E-03 Markov E=    -397.9214580     t=   338775.8
Qu      85621 E=     -378.9418017483 steps=  814 RMS= 0.74368E-03 Markov E=    -397.9214580     t=   338778.4
Qu      85622 E=     -398.7551317493 steps=  492 RMS= 0.81288E-03 Markov E=    -397.9214580     t=   338779.8
Qu      85623 E=     3313.6839274850 steps=  816 RMS= 0.80367E-03 Markov E=    -398.7551317     t=   338782.6
Qu      85624 E=     -398.7551685005 steps=  759 RMS= 0.97047E-03 Markov E=    -398.7551317     t=   338785.2
Qu      85625 E=     -395.8263969575 steps=  623 RMS= 0.89152E-03 Markov E=    -398.7551685     t=   338787.1
Qu      85626 E=     -397.0335365239 steps=  917 RMS= 0.92101E-03 Markov E=    -398.7551685     t=   338790.3
Qu      85627 E=     -386.0270480699 steps=  743 RMS= 0.62942E-03 Markov E=    -398.7551685     t=   338792.7
Qu      85628 E=     -392.4991028723 steps=  736 RMS= 0.99189E-03 Markov E=    -398.7551685     t=   338795.1
Qu      85629 E=     -398.7551758704 steps=  416 RMS= 0.98260E-03 Markov E=    -398.7551685     t=   338796.2
Qu      85630 E=     -393.6559083783 steps=  847 RMS= 0.66856E-03 Markov E=    -398.7551759     t=   338799.1
Qu      85631 E=     -383.8778003450 steps=  805 RMS= 0.85426E-03 Markov E=    -398.7551759     t=   338801.7
Qu      85632 E=     -383.6473517098 steps=  655 RMS= 0.89589E-03 Markov E=    -398.7551759     t=   338803.8
Qu      85633 E=     -395.5407211312 steps=  554 RMS= 0.90513E-03 Markov E=    -398.7551759     t=   338805.5
Qu      85634 E=     -391.1576675833 steps=  797 RMS= 0.71642E-03 Markov E=    -395.5407211     t=   338808.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85635  did not converge
Qu      85635 E=  1049980.9445102210 steps= 8111 RMS= 0.12406E-01 Markov E=    -391.1576676     t=   338843.5
Qu      85636 E=     -386.5642938131 steps=  571 RMS= 0.86169E-03 Markov E=    -391.1576676     t=   338845.3
Qu      85637 E=     -390.8758127708 steps=  896 RMS= 0.62338E-03 Markov E=    -391.1576676     t=   338848.2
Qu      85638 E=     -392.3502239822 steps=  662 RMS= 0.92361E-03 Markov E=    -390.8758128     t=   338850.3
Qu      85639 E=     -392.1112892714 steps=  989 RMS= 0.88784E-03 Markov E=    -392.3502240     t=   338853.7
Qu      85640 E=     -392.6865275938 steps=  763 RMS= 0.97009E-03 Markov E=    -392.1112893     t=   338856.3
Qu      85641 E=     -384.6333473013 steps=  811 RMS= 0.67748E-03 Markov E=    -392.6865276     t=   338858.8
Qu      85642 E=     -392.0514854777 steps=  694 RMS= 0.86495E-03 Markov E=    -392.6865276     t=   338861.1
Qu      85643 E=     -377.2098333193 steps=  938 RMS= 0.56456E-03 Markov E=    -392.0514855     t=   338864.4
Qu      85644 E=     -390.7679691177 steps=  776 RMS= 0.78322E-03 Markov E=    -392.0514855     t=   338867.0
Qu      85645 E=     -386.6527481294 steps=  506 RMS= 0.98793E-03 Markov E=    -392.0514855     t=   338868.4
Qu      85646 E=     -386.2032681277 steps=  753 RMS= 0.90717E-03 Markov E=    -392.0514855     t=   338871.0
Qu      85647 E=     -373.8434418510 steps=  675 RMS= 0.95673E-03 Markov E=    -392.0514855     t=   338873.1
Qu      85648 E=     -388.6688721961 steps=  672 RMS= 0.92095E-03 Markov E=    -392.0514855     t=   338875.3
Qu      85649 E=     -387.3782125012 steps=  799 RMS= 0.78593E-03 Markov E=    -392.0514855     t=   338877.9
Qu      85650 E=     7003.3496390541 steps= 1121 RMS= 0.96468E-03 Markov E=    -392.0514855     t=   338882.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      85651 E=     -381.0587876364 steps=  692 RMS= 0.99959E-03 Markov E=    -392.0514855     t=   338884.2
Qu      85652 E=     -384.9823254676 steps=  853 RMS= 0.94908E-03 Markov E=    -392.0514855     t=   338887.1
Qu      85653 E=     -391.1191923534 steps=  920 RMS= 0.71740E-03 Markov E=    -392.0514855     t=   338890.4
Qu      85654 E=     -390.5173441567 steps=  737 RMS= 0.74930E-03 Markov E=    -391.1191924     t=   338892.9
Qu      85655 E=     -382.2065029378 steps=  837 RMS= 0.97678E-03 Markov E=    -390.5173442     t=   338895.8
WARNING - Quench   85656  did not converge
Qu      85656 E=   406658.8631671031 steps=10000 RMS= 0.38895     Markov E=    -390.5173442     t=   338940.2
Qu      85657 E=     -384.6291480856 steps=  555 RMS= 0.85670E-03 Markov E=    -390.5173442     t=   338941.9
Qu      85658 E=     -387.0424376632 steps=  756 RMS= 0.93781E-03 Markov E=    -390.5173442     t=   338944.2
Qu      85659 E=     -385.2815185459 steps=  785 RMS= 0.78261E-03 Markov E=    -390.5173442     t=   338946.8
Qu      85660 E=     -384.3650575981 steps=  601 RMS= 0.87710E-03 Markov E=    -390.5173442     t=   338948.6
Qu      85661 E=     -390.5653060203 steps=  520 RMS= 0.91527E-03 Markov E=    -390.5173442     t=   338950.2
Qu      85662 E=     2101.6093668579 steps=  649 RMS= 0.77687E-03 Markov E=    -390.5653060     t=   338952.2
Qu      85663 E=     -389.9540500092 steps=  813 RMS= 0.78732E-03 Markov E=    -390.5653060     t=   338955.0
Qu      85664 E=     2108.4936052021 steps=  863 RMS= 0.60679E-03 Markov E=    -389.9540500     t=   338957.9
Qu      85665 E=     -383.4653502799 steps=  747 RMS= 0.96885E-03 Markov E=    -389.9540500     t=   338960.3
WARNING - Quench   85666  did not converge
Qu      85666 E=  1238311.8039797900 steps=10000 RMS=  1.2191     Markov E=    -389.9540500     t=   339004.1
Qu      85667 E=     -382.2659311990 steps=  764 RMS= 0.82400E-03 Markov E=    -389.9540500     t=   339006.6
Qu      85668 E=     -386.2877596671 steps=  837 RMS= 0.87044E-03 Markov E=    -389.9540500     t=   339009.6
Qu      85669 E=     -387.2773877195 steps=  836 RMS= 0.80723E-03 Markov E=    -389.9540500     t=   339012.4
Qu      85670 E=     -385.4239102431 steps=  702 RMS= 0.83394E-03 Markov E=    -389.9540500     t=   339014.7
Qu      85671 E=     -389.6465161106 steps= 1032 RMS= 0.56113E-03 Markov E=    -389.9540500     t=   339018.4
WARNING - Quench   85672  did not converge
Qu      85672 E=  1244349.8411242330 steps=10000 RMS=  2.7016     Markov E=    -389.6465161     t=   339062.5
Qu      85673 E=     -385.6204116546 steps=  563 RMS= 0.89935E-03 Markov E=    -389.6465161     t=   339064.2
Qu      85674 E=     -385.9912091835 steps=  813 RMS= 0.70993E-03 Markov E=    -389.6465161     t=   339066.8
WARNING - Quench   85675  did not converge
Qu      85675 E=  1740596.7385170850 steps=10000 RMS=  2.3272     Markov E=    -385.9912092     t=   339111.3
Qu      85676 E=     -384.4523594854 steps=  694 RMS= 0.84071E-03 Markov E=    -385.9912092     t=   339113.5
Qu      85677 E=     -384.4513781990 steps=  875 RMS= 0.78920E-03 Markov E=    -384.4523595     t=   339116.5
Qu      85678 E=     -387.1222896382 steps=  495 RMS= 0.78945E-03 Markov E=    -384.4513782     t=   339118.0
Qu      85679 E=   147393.2257955953 steps= 5295 RMS= 0.47979E-03 Markov E=    -387.1222896     t=   339140.8
WARNING - Quench   85680  did not converge
Qu      85680 E=  1069570.6412133770 steps=10000 RMS=  5.7400     Markov E=    -387.1222896     t=   339184.8
Qu      85681 E=     -392.6887639532 steps=  855 RMS= 0.44830E-03 Markov E=    -387.1222896     t=   339187.8
Qu      85682 E=     -373.3232858772 steps=  888 RMS= 0.62903E-03 Markov E=    -392.6887640     t=   339190.8
Qu      85683 E=     -386.5925741774 steps=  641 RMS= 0.69316E-03 Markov E=    -392.6887640     t=   339192.8
Qu      85684 E=     -385.4281166113 steps=  696 RMS= 0.57102E-03 Markov E=    -392.6887640     t=   339195.0
Qu      85685 E=     3285.1492037641 steps=  664 RMS= 0.95280E-03 Markov E=    -392.6887640     t=   339197.1
Qu      85686 E=     -392.6887274951 steps= 1044 RMS= 0.62902E-03 Markov E=    -392.6887640     t=   339200.8
Qu      85687 E=     -392.6886929859 steps=  691 RMS= 0.87015E-03 Markov E=    -392.6887275     t=   339203.1
Qu      85688 E=     -363.2407612984 steps= 1207 RMS= 0.86796E-03 Markov E=    -392.6886930     t=   339207.3
Qu      85689 E=     -392.6886789868 steps=  470 RMS= 0.81803E-03 Markov E=    -392.6886930     t=   339208.6
Qu      85690 E=     -392.6886955819 steps=  568 RMS= 0.93338E-03 Markov E=    -392.6886790     t=   339210.3
Qu      85691 E=     -394.6056556823 steps=  894 RMS= 0.97228E-03 Markov E=    -392.6886956     t=   339213.5
Qu      85692 E=     3284.0269913602 steps=  706 RMS= 0.96332E-03 Markov E=    -394.6056557     t=   339215.8
Qu      85693 E=     -361.9947873225 steps=  668 RMS= 0.95303E-03 Markov E=    -394.6056557     t=   339218.0
Qu      85694 E=     -381.0545711720 steps=  698 RMS= 0.87060E-03 Markov E=    -394.6056557     t=   339220.4
Qu      85695 E=     -376.5724738002 steps=  723 RMS= 0.87185E-03 Markov E=    -394.6056557     t=   339222.8
Qu      85696 E=     -382.9093725082 steps=  723 RMS= 0.59608E-03 Markov E=    -394.6056557     t=   339225.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85697  did not converge
Qu      85697 E=     -385.1249311473 steps=  993 RMS= 0.78272E-02 Markov E=    -394.6056557     t=   339228.7
Qu      85698 E=     -397.8212799902 steps=  957 RMS= 0.96686E-03 Markov E=    -394.6056557     t=   339232.1
Qu      85699 E=     -398.0154508654 steps=  796 RMS= 0.83917E-03 Markov E=    -397.8212800     t=   339234.8
Qu      85700 E=     -399.4694740830 steps=  464 RMS= 0.97781E-03 Markov E=    -398.0154509     t=   339236.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   65.4862 Temperature is now:    1.5000
Qu      85701 E=     -383.1981540921 steps=  754 RMS= 0.94273E-03 Markov E=    -399.4694741     t=   339238.7
Qu      85702 E=     -402.9252863983 steps=  640 RMS= 0.89177E-03 Markov E=    -399.4694741     t=   339240.7
Qu      85703 E=     -381.7912158751 steps=  979 RMS= 0.80011E-03 Markov E=    -402.9252864     t=   339244.1
Qu      85704 E=     -385.3029159091 steps=  983 RMS= 0.52153E-03 Markov E=    -402.9252864     t=   339247.3
Qu      85705 E=     -402.8136061127 steps=  480 RMS= 0.96532E-03 Markov E=    -402.9252864     t=   339248.7
Qu      85706 E=     -387.7452600191 steps= 1904 RMS= 0.97586E-03 Markov E=    -402.8136061     t=   339255.7
Qu      85707 E=     -376.9402087193 steps=  789 RMS= 0.70615E-03 Markov E=    -402.8136061     t=   339258.3
Qu      85708 E=     -398.4513668932 steps=  381 RMS= 0.65877E-03 Markov E=    -402.8136061     t=   339259.3
Qu      85709 E=     -384.6636487388 steps=  871 RMS= 0.68562E-03 Markov E=    -402.8136061     t=   339262.2
Qu      85710 E=     -398.1533555433 steps=  480 RMS= 0.95301E-03 Markov E=    -402.8136061     t=   339263.6
Qu      85711 E=     -394.8599858768 steps=  670 RMS= 0.90657E-03 Markov E=    -402.8136061     t=   339265.7
WARNING - Quench   85712  did not converge
Qu      85712 E=   429760.2356139556 steps=10000 RMS= 0.37374     Markov E=    -402.8136061     t=   339307.4
Qu      85713 E=     -395.4832457769 steps=  556 RMS= 0.88314E-03 Markov E=    -402.8136061     t=   339309.1
Qu      85714 E=     -398.4512684820 steps=  669 RMS= 0.99292E-03 Markov E=    -402.8136061     t=   339311.2
WARNING - Quench   85715  did not converge
Qu      85715 E=  1971329.9895933610 steps=10000 RMS=  2.3342     Markov E=    -402.8136061     t=   339354.9
Qu      85716 E=     -402.2293352620 steps=  761 RMS= 0.58616E-03 Markov E=    -402.8136061     t=   339357.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85717  did not converge
Qu      85717 E=     -374.3457222165 steps=  984 RMS= 0.26346E-02 Markov E=    -402.2293353     t=   339361.1
Qu      85718 E=     -393.6747342696 steps=  535 RMS= 0.86615E-03 Markov E=    -402.2293353     t=   339362.7
Qu      85719 E=     -397.5609824880 steps=  565 RMS= 0.97294E-03 Markov E=    -402.2293353     t=   339364.4
Qu      85720 E=     -383.6283904546 steps=  901 RMS= 0.74265E-03 Markov E=    -402.2293353     t=   339367.5
Qu      85721 E=     -395.8148882800 steps=  809 RMS= 0.38794E-03 Markov E=    -402.2293353     t=   339370.2
Qu      85722 E=     -385.0825273557 steps=  936 RMS= 0.96064E-03 Markov E=    -402.2293353     t=   339373.4
Qu      85723 E=     -393.4226835386 steps=  941 RMS= 0.82951E-03 Markov E=    -402.2293353     t=   339376.6
Qu      85724 E=     -394.1965103698 steps=  595 RMS= 0.94680E-03 Markov E=    -402.2293353     t=   339378.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85725  did not converge
Qu      85725 E=     -396.7003294571 steps=  995 RMS= 0.30118E-01 Markov E=    -402.2293353     t=   339382.0
WARNING - Quench   85726  did not converge
Qu      85726 E=   973175.1079765892 steps=10000 RMS=  3.9933     Markov E=    -402.2293353     t=   339425.5
WARNING - Quench   85727  did not converge
Qu      85727 E=   993015.8366834397 steps=10000 RMS= 0.42699     Markov E=    -402.2293353     t=   339470.1
Qu      85728 E=     -383.9119468618 steps=  772 RMS= 0.86884E-03 Markov E=    -402.2293353     t=   339472.8
Qu      85729 E=     -383.4648200293 steps=  888 RMS= 0.91552E-03 Markov E=    -402.2293353     t=   339475.8
Qu      85730 E=     -387.7361000594 steps=  954 RMS= 0.96235E-03 Markov E=    -402.2293353     t=   339479.1
Qu      85731 E=     -393.4559840402 steps=  746 RMS= 0.76007E-03 Markov E=    -402.2293353     t=   339481.6
Qu      85732 E=     2118.9222266034 steps=  923 RMS= 0.79240E-03 Markov E=    -402.2293353     t=   339484.8
Qu      85733 E=     -399.3972147627 steps=  654 RMS= 0.96957E-03 Markov E=    -402.2293353     t=   339486.8
Qu      85734 E=     -389.3245004048 steps=  812 RMS= 0.46616E-03 Markov E=    -402.2293353     t=   339489.5
Qu      85735 E=     -384.2783393985 steps=  971 RMS= 0.73248E-03 Markov E=    -402.2293353     t=   339492.7
Qu      85736 E=     -398.0451739975 steps=  772 RMS= 0.93743E-03 Markov E=    -402.2293353     t=   339495.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85737  did not converge
Qu      85737 E=     -391.7460039290 steps=  982 RMS= 0.26200E-01 Markov E=    -402.2293353     t=   339498.8
Qu      85738 E=     -380.6564926990 steps= 1102 RMS= 0.91133E-03 Markov E=    -402.2293353     t=   339502.7
Qu      85739 E=     -402.4648763608 steps=  461 RMS= 0.82407E-03 Markov E=    -402.2293353     t=   339504.1
Qu      85740 E=     -371.6699537568 steps=  647 RMS= 0.88545E-03 Markov E=    -402.4648764     t=   339506.2
Qu      85741 E=     -395.3199034479 steps=  633 RMS= 0.91103E-03 Markov E=    -402.4648764     t=   339508.2
Qu      85742 E=     -383.7702717898 steps=  955 RMS= 0.74216E-03 Markov E=    -402.4648764     t=   339511.6
WARNING - Quench   85743  did not converge
Qu      85743 E=   405363.4139267780 steps=10000 RMS=  3.1721     Markov E=    -402.4648764     t=   339555.1
Qu      85744 E=     -380.1222473578 steps=  708 RMS= 0.85684E-03 Markov E=    -402.4648764     t=   339557.2
Qu      85745 E=     -396.3202614567 steps=  832 RMS= 0.95727E-03 Markov E=    -402.4648764     t=   339560.0
Qu      85746 E=     -374.5147852544 steps=  740 RMS= 0.88488E-03 Markov E=    -402.4648764     t=   339562.4
WARNING - Quench   85747  did not converge
Qu      85747 E=  1032913.0913742860 steps=10000 RMS= 0.76630     Markov E=    -402.4648764     t=   339606.2
Qu      85748 E=     -384.7053785820 steps=  858 RMS= 0.86832E-03 Markov E=    -402.4648764     t=   339609.1
Qu      85749 E=     -380.2356015385 steps= 1015 RMS= 0.98891E-03 Markov E=    -402.4648764     t=   339612.5
Qu      85750 E=     -386.5803228570 steps=  859 RMS= 0.92296E-03 Markov E=    -402.4648764     t=   339615.3
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      85751 E=     -392.9727292739 steps=  735 RMS= 0.84958E-03 Markov E=    -402.4648764     t=   339617.6
Qu      85752 E=     -383.8332583172 steps=  635 RMS= 0.91866E-03 Markov E=    -402.4648764     t=   339619.8
Qu      85753 E=     -401.3006926096 steps=  644 RMS= 0.94935E-03 Markov E=    -402.4648764     t=   339621.8
Qu      85754 E=     -390.8858342055 steps=  711 RMS= 0.99599E-03 Markov E=    -401.3006926     t=   339624.1
Qu      85755 E=     -402.9862858982 steps=  478 RMS= 0.93154E-03 Markov E=    -401.3006926     t=   339625.4
Qu      85756 E=     -389.9114127846 steps=  754 RMS= 0.90831E-03 Markov E=    -402.9862859     t=   339627.9
Qu      85757 E=     -390.8016709841 steps=  625 RMS= 0.95751E-03 Markov E=    -402.9862859     t=   339630.0
Qu      85758 E=     -388.9835118994 steps=  811 RMS= 0.66301E-03 Markov E=    -402.9862859     t=   339632.7
Qu      85759 E=     -399.4871369223 steps=  885 RMS= 0.79975E-03 Markov E=    -402.9862859     t=   339635.8
Qu      85760 E=     -392.2456233209 steps=  514 RMS= 0.95919E-03 Markov E=    -402.9862859     t=   339637.2
Qu      85761 E=     -398.8347428706 steps=  484 RMS= 0.93423E-03 Markov E=    -402.9862859     t=   339638.6
Qu      85762 E=     -381.8496383004 steps=  920 RMS= 0.94877E-03 Markov E=    -402.9862859     t=   339641.6
Qu      85763 E=     -402.9861247122 steps=  519 RMS= 0.70928E-03 Markov E=    -402.9862859     t=   339643.1
Qu      85764 E=     -387.8239287217 steps=  897 RMS= 0.76994E-03 Markov E=    -402.9861247     t=   339646.3
Qu      85765 E=     -381.9801751113 steps=  827 RMS= 0.90727E-03 Markov E=    -402.9861247     t=   339649.1
Qu      85766 E=     -394.9514118475 steps=  470 RMS= 0.95576E-03 Markov E=    -402.9861247     t=   339650.4
Qu      85767 E=     -387.6251189162 steps=  592 RMS= 0.99014E-03 Markov E=    -402.9861247     t=   339652.2
Qu      85768 E=     -393.4885040751 steps=  871 RMS= 0.87090E-03 Markov E=    -402.9861247     t=   339655.2
Qu      85769 E=     -388.2504389266 steps=  698 RMS= 0.68308E-03 Markov E=    -402.9861247     t=   339657.5
Qu      85770 E=     -388.9945120825 steps=  664 RMS= 0.78176E-03 Markov E=    -402.9861247     t=   339659.6
Qu      85771 E=     -393.3302246825 steps=  921 RMS= 0.97120E-03 Markov E=    -402.9861247     t=   339662.8
Qu      85772 E=     -394.9401793214 steps= 1169 RMS= 0.93008E-03 Markov E=    -402.9861247     t=   339667.1
Qu      85773 E=     -383.6151469778 steps=  655 RMS= 0.92735E-03 Markov E=    -402.9861247     t=   339669.2
Qu      85774 E=     -388.0836035110 steps=  743 RMS= 0.94879E-03 Markov E=    -402.9861247     t=   339671.6
Qu      85775 E=     -397.1687066179 steps=  915 RMS= 0.80714E-03 Markov E=    -402.9861247     t=   339674.7
Qu      85776 E=     -391.8857232630 steps=  814 RMS= 0.80424E-03 Markov E=    -402.9861247     t=   339677.5
Qu      85777 E=     -378.0260991367 steps= 1104 RMS= 0.81361E-03 Markov E=    -402.9861247     t=   339681.4
Qu      85778 E=     4469.4847769289 steps= 1127 RMS= 0.88823E-03 Markov E=    -402.9861247     t=   339685.4
Qu      85779 E=     -390.2994968183 steps=  642 RMS= 0.98253E-03 Markov E=    -402.9861247     t=   339687.5
Qu      85780 E=     -387.9019874234 steps=  744 RMS= 0.98891E-03 Markov E=    -402.9861247     t=   339689.9
Qu      85781 E=     -395.9094685899 steps=  608 RMS= 0.73835E-03 Markov E=    -402.9861247     t=   339691.8
Qu      85782 E=     -391.8170510931 steps=  503 RMS= 0.75649E-03 Markov E=    -395.9094686     t=   339693.2
Qu      85783 E=     -381.6487292028 steps=  580 RMS= 0.83638E-03 Markov E=    -391.8170511     t=   339694.9
Qu      85784 E=     -386.1349127505 steps=  836 RMS= 0.95826E-03 Markov E=    -391.8170511     t=   339697.8
Qu      85785 E=     -376.9039727562 steps=  781 RMS= 0.84434E-03 Markov E=    -391.8170511     t=   339700.4
Qu      85786 E=     -390.1141897514 steps=  610 RMS= 0.95930E-03 Markov E=    -391.8170511     t=   339702.3
Qu      85787 E=     -381.8503879096 steps=  755 RMS= 0.85032E-03 Markov E=    -390.1141898     t=   339704.7
Qu      85788 E=     -363.9576006865 steps=  820 RMS= 0.55027E-03 Markov E=    -390.1141898     t=   339707.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85789  did not converge
Qu      85789 E=     -387.0883017475 steps=  996 RMS= 0.14278     Markov E=    -390.1141898     t=   339710.9
Qu      85790 E=     -372.9297513100 steps=  610 RMS= 0.94246E-03 Markov E=    -387.0883017     t=   339712.8
Qu      85791 E=     -388.9289937056 steps=  919 RMS= 0.48552E-03 Markov E=    -387.0883017     t=   339715.9
Qu      85792 E=     -394.3376087495 steps=  692 RMS= 0.73133E-03 Markov E=    -388.9289937     t=   339718.1
Qu      85793 E=     -396.4882827416 steps=  488 RMS= 0.99591E-03 Markov E=    -394.3376087     t=   339719.5
Qu      85794 E=     -367.4996864670 steps=  736 RMS= 0.90867E-03 Markov E=    -396.4882827     t=   339721.9
Qu      85795 E=     -394.6849333555 steps=  904 RMS= 0.72580E-03 Markov E=    -396.4882827     t=   339725.1
Qu      85796 E=     -397.6269186542 steps=  457 RMS= 0.88924E-03 Markov E=    -396.4882827     t=   339726.3
Qu      85797 E=     -394.6070937796 steps=  588 RMS= 0.87082E-03 Markov E=    -397.6269187     t=   339728.1
Qu      85798 E=     -394.0942280062 steps=  651 RMS= 0.71180E-03 Markov E=    -397.6269187     t=   339730.1
Qu      85799 E=     -377.6725946202 steps=  474 RMS= 0.68042E-03 Markov E=    -397.6269187     t=   339731.4
Qu      85800 E=     -392.1329963793 steps=  754 RMS= 0.71295E-03 Markov E=    -397.6269187     t=   339734.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      85801 E=     -385.2024398377 steps=  467 RMS= 0.81942E-03 Markov E=    -397.6269187     t=   339735.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85802  did not converge
Qu      85802 E=   431065.5265569975 steps= 8499 RMS= 0.28415E-02 Markov E=    -397.6269187     t=   339773.5
Qu      85803 E=     -389.5314603906 steps=  670 RMS= 0.71923E-03 Markov E=    -397.6269187     t=   339775.7
Qu      85804 E=     -373.0336443060 steps=  488 RMS= 0.59230E-03 Markov E=    -397.6269187     t=   339777.1
Qu      85805 E=     -388.6991163995 steps=  386 RMS= 0.84821E-03 Markov E=    -397.6269187     t=   339778.2
Qu      85806 E=     -391.8438569501 steps=  672 RMS= 0.73607E-03 Markov E=    -397.6269187     t=   339780.7
Qu      85807 E=     -391.5301586448 steps=  922 RMS= 0.92586E-03 Markov E=    -397.6269187     t=   339784.5
Qu      85808 E=     -400.3058176133 steps=  956 RMS= 0.68613E-03 Markov E=    -397.6269187     t=   339788.6
Qu      85809 E=     -394.1955405412 steps=  786 RMS= 0.92356E-03 Markov E=    -400.3058176     t=   339791.9
Qu      85810 E=     -399.4732766809 steps=  605 RMS= 0.97972E-03 Markov E=    -400.3058176     t=   339794.1
Qu      85811 E=     -389.0431485605 steps=  750 RMS= 0.97899E-03 Markov E=    -399.4732767     t=   339797.1
Qu      85812 E=     -378.5332300995 steps=  670 RMS= 0.89294E-03 Markov E=    -399.4732767     t=   339799.7
Qu      85813 E=     -396.6671947172 steps=  357 RMS= 0.92178E-03 Markov E=    -399.4732767     t=   339800.7
Qu      85814 E=     -390.0963641582 steps=  761 RMS= 0.97735E-03 Markov E=    -399.4732767     t=   339803.7
Qu      85815 E=     -390.5357677645 steps=  657 RMS= 0.92697E-03 Markov E=    -399.4732767     t=   339806.2
Qu      85816 E=     -399.4646500812 steps=  651 RMS= 0.94179E-03 Markov E=    -399.4732767     t=   339808.7
WARNING - Quench   85817  did not converge
Qu      85817 E=  1455032.4752951200 steps=10000 RMS= 0.12062     Markov E=    -399.4646501     t=   339864.1
Qu      85818 E=     -375.2990148251 steps=  674 RMS= 0.96878E-03 Markov E=    -399.4646501     t=   339866.6
Qu      85819 E=     -385.2759631086 steps=  774 RMS= 0.64837E-03 Markov E=    -399.4646501     t=   339869.8
Qu      85820 E=     -400.0101669080 steps=  378 RMS= 0.59385E-03 Markov E=    -399.4646501     t=   339870.9
Qu      85821 E=     -391.0210777274 steps=  585 RMS= 0.65977E-03 Markov E=    -400.0101669     t=   339873.0
Qu      85822 E=     -397.2648279777 steps=  658 RMS= 0.97423E-03 Markov E=    -400.0101669     t=   339875.5
Qu      85823 E=     -384.1404120796 steps=  716 RMS= 0.75833E-03 Markov E=    -400.0101669     t=   339878.2
Qu      85824 E=     3296.7455559595 steps=  507 RMS= 0.90762E-03 Markov E=    -400.0101669     t=   339879.8
Qu      85825 E=     -392.7328982937 steps=  824 RMS= 0.78559E-03 Markov E=    -400.0101669     t=   339883.1
Qu      85826 E=     -382.7208949136 steps=  958 RMS= 0.57949E-03 Markov E=    -400.0101669     t=   339887.0
Qu      85827 E=     -385.1462555294 steps=  651 RMS= 0.91133E-03 Markov E=    -400.0101669     t=   339889.5
Qu      85828 E=   147583.3097685135 steps= 4643 RMS= 0.67784E-03 Markov E=    -400.0101669     t=   339914.1
Qu      85829 E=     -395.5831068955 steps=  443 RMS= 0.91986E-03 Markov E=    -400.0101669     t=   339915.5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      85830 E=   160909.0897092773 steps= 5979 RMS= 0.88349E-03 Markov E=    -400.0101669     t=   339947.2
WARNING - Quench   85831  did not converge
Qu      85831 E=   969588.7238931588 steps=10000 RMS=  2.2621     Markov E=    -400.0101669     t=   339999.8
Qu      85832 E=     -381.2413485149 steps=  742 RMS= 0.99869E-03 Markov E=    -400.0101669     t=   340002.8
Qu      85833 E=     -389.4810132355 steps=  600 RMS= 0.97855E-03 Markov E=    -400.0101669     t=   340005.1
Qu      85834 E=     -390.0247931217 steps=  550 RMS= 0.85814E-03 Markov E=    -400.0101669     t=   340006.9
Qu      85835 E=     -397.6953089061 steps=  539 RMS= 0.95018E-03 Markov E=    -400.0101669     t=   340008.8
Qu      85836 E=     -378.3555875847 steps=  817 RMS= 0.77429E-03 Markov E=    -400.0101669     t=   340012.0
Qu      85837 E=     -384.1719323052 steps=  449 RMS= 0.96714E-03 Markov E=    -400.0101669     t=   340013.4
WARNING - Quench   85838  did not converge
Qu      85838 E=   969597.5669715840 steps=10000 RMS=  1.9077     Markov E=    -400.0101669     t=   340068.6
Qu      85839 E=     -392.3835229930 steps=  555 RMS= 0.86166E-03 Markov E=    -400.0101669     t=   340070.5
Qu      85840 E=     -378.5953784463 steps=  512 RMS= 0.89672E-03 Markov E=    -400.0101669     t=   340072.2
Qu      85841 E=     -385.7368827367 steps=  803 RMS= 0.94321E-03 Markov E=    -400.0101669     t=   340075.5
Qu      85842 E=     2105.1221270443 steps=  689 RMS= 0.75887E-03 Markov E=    -400.0101669     t=   340078.1
WARNING - Quench   85843  did not converge
Qu      85843 E=   969594.2014882221 steps=10000 RMS= 0.46134     Markov E=    -400.0101669     t=   340131.7
Qu      85844 E=     -400.7121428354 steps=  567 RMS= 0.88309E-03 Markov E=    -400.0101669     t=   340133.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85845  did not converge
Qu      85845 E=   416769.9760131944 steps= 9969 RMS= 0.65215E-02 Markov E=    -400.7121428     t=   340189.4
Qu      85846 E=     -388.1321892276 steps=  853 RMS= 0.91591E-03 Markov E=    -400.7121428     t=   340192.9
Qu      85847 E=     -388.4589106890 steps=  908 RMS= 0.72885E-03 Markov E=    -400.7121428     t=   340196.7
Qu      85848 E=     -400.7121705675 steps=  480 RMS= 0.80346E-03 Markov E=    -400.7121428     t=   340198.3
Qu      85849 E=     -389.9051504225 steps=  841 RMS= 0.91802E-03 Markov E=    -400.7121706     t=   340201.6
Qu      85850 E=     -393.3494686148 steps=  503 RMS= 0.95789E-03 Markov E=    -400.7121706     t=   340203.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
WARNING - Quench   85851  did not converge
Qu      85851 E=  1061377.7607438460 steps=10000 RMS=  4.4413     Markov E=    -400.7121706     t=   340253.9
Qu      85852 E=     -383.6155252953 steps=  505 RMS= 0.98141E-03 Markov E=    -400.7121706     t=   340255.7
Qu      85853 E=     -383.6416760587 steps=  871 RMS= 0.76701E-03 Markov E=    -400.7121706     t=   340259.2
Qu      85854 E=     -394.8360503756 steps=  509 RMS= 0.58041E-03 Markov E=    -400.7121706     t=   340260.9
Qu      85855 E=     -387.8226336051 steps=  653 RMS= 0.96487E-03 Markov E=    -400.7121706     t=   340263.2
Qu      85856 E=     -392.7679244192 steps=  521 RMS= 0.93016E-03 Markov E=    -400.7121706     t=   340264.9
Qu      85857 E=     -393.4247638351 steps=  599 RMS= 0.95681E-03 Markov E=    -400.7121706     t=   340267.0
Qu      85858 E=     -398.8371329365 steps=  644 RMS= 0.93060E-03 Markov E=    -400.7121706     t=   340269.4
Qu      85859 E=     -399.7475319117 steps=  547 RMS= 0.61540E-03 Markov E=    -398.8371329     t=   340271.3
Qu      85860 E=     -396.0469654018 steps=  599 RMS= 0.76274E-03 Markov E=    -399.7475319     t=   340273.4
Qu      85861 E=     -394.7892866841 steps=  829 RMS= 0.79480E-03 Markov E=    -399.7475319     t=   340276.8
Qu      85862 E=     -389.3446979952 steps=  642 RMS= 0.97480E-03 Markov E=    -399.7475319     t=   340279.2
Qu      85863 E=     1591.5199558051 steps=  447 RMS= 0.79501E-03 Markov E=    -399.7475319     t=   340280.6
Qu      85864 E=     -399.3701557892 steps=  653 RMS= 0.89787E-03 Markov E=    -399.7475319     t=   340283.1
Qu      85865 E=     -386.2831040194 steps=  979 RMS= 0.82535E-03 Markov E=    -399.3701558     t=   340287.2
Qu      85866 E=     -391.4655147122 steps=  880 RMS= 0.94421E-03 Markov E=    -399.3701558     t=   340290.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85867  did not converge
Qu      85867 E=     -380.0714762706 steps=  991 RMS= 0.21998E-01 Markov E=    -399.3701558     t=   340294.8
Qu      85868 E=     -394.8590569769 steps=  731 RMS= 0.99853E-03 Markov E=    -399.3701558     t=   340297.2
Qu      85869 E=     -394.9107836309 steps=  738 RMS= 0.87028E-03 Markov E=    -399.3701558     t=   340299.5
Qu      85870 E=     -384.9227140176 steps=  657 RMS= 0.98775E-03 Markov E=    -394.9107836     t=   340301.5
Qu      85871 E=     -389.7033923864 steps= 1447 RMS= 0.92592E-03 Markov E=    -394.9107836     t=   340306.8
Qu      85872 E=     -394.9108247397 steps=  584 RMS= 0.96814E-03 Markov E=    -394.9107836     t=   340308.5
Qu      85873 E=     -390.4052486431 steps=  676 RMS= 0.84073E-03 Markov E=    -394.9108247     t=   340310.6
Qu      85874 E=     -389.5387822519 steps=  549 RMS= 0.87475E-03 Markov E=    -394.9108247     t=   340312.2
Qu      85875 E=     -387.2947237364 steps= 1099 RMS= 0.53551E-03 Markov E=    -394.9108247     t=   340316.1
Qu      85876 E=     -395.7205791882 steps=  866 RMS= 0.88858E-03 Markov E=    -394.9108247     t=   340319.0
Qu      85877 E=     -390.5831588944 steps=  655 RMS= 0.97119E-03 Markov E=    -395.7205792     t=   340321.0
Qu      85878 E=     -396.6290931273 steps=  793 RMS= 0.81088E-03 Markov E=    -395.7205792     t=   340323.6
Qu      85879 E=     -380.9505641308 steps=  827 RMS= 0.88819E-03 Markov E=    -396.6290931     t=   340326.3
Qu      85880 E=     -383.2457386874 steps=  677 RMS= 0.77913E-03 Markov E=    -396.6290931     t=   340328.5
Qu      85881 E=     -391.1285959939 steps=  975 RMS= 0.90708E-03 Markov E=    -396.6290931     t=   340331.8
Qu      85882 E=     -384.5651345118 steps= 1150 RMS= 0.93136E-03 Markov E=    -396.6290931     t=   340335.9
Qu      85883 E=     -386.3761746707 steps=  522 RMS= 0.84959E-03 Markov E=    -396.6290931     t=   340337.4
Qu      85884 E=     -391.6530151346 steps=  630 RMS= 0.97875E-03 Markov E=    -396.6290931     t=   340339.4
Qu      85885 E=     -396.6290624426 steps=  442 RMS= 0.73536E-03 Markov E=    -396.6290931     t=   340340.5
Qu      85886 E=     -392.8021979230 steps=  499 RMS= 0.89104E-03 Markov E=    -396.6290624     t=   340341.9
Qu      85887 E=     -389.5013461851 steps=  488 RMS= 0.96998E-03 Markov E=    -396.6290624     t=   340343.2
Qu      85888 E=     -383.5178232007 steps=  828 RMS= 0.98609E-03 Markov E=    -389.5013462     t=   340345.9
Qu      85889 E=     -395.7230205602 steps=  658 RMS= 0.85520E-03 Markov E=    -389.5013462     t=   340348.0
Qu      85890 E=     -395.8562245443 steps=  548 RMS= 0.87546E-03 Markov E=    -395.7230206     t=   340349.6
Qu      85891 E=     -395.8561177001 steps=  419 RMS= 0.89018E-03 Markov E=    -395.8562245     t=   340350.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85892  did not converge
Qu      85892 E=     1144.8039131425 steps=  254 RMS=  15192.     Markov E=    -395.8561177     t=   340353.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle60.214 IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu      85893 E=     -396.4843747068 steps=  703 RMS= 0.82382E-03 Markov E=    -395.8561177     t=   340355.8
Qu      85894 E=     -392.4420659963 steps=  818 RMS= 0.90215E-03 Markov E=    -396.4843747     t=   340358.5
Qu      85895 E=     -393.4609148104 steps=  602 RMS= 0.97535E-03 Markov E=    -396.4843747     t=   340360.3
Qu      85896 E=     -396.6376791218 steps=  586 RMS= 0.90972E-03 Markov E=    -396.4843747     t=   340362.0
Qu      85897 E=     -386.4257013912 steps= 1114 RMS= 0.75053E-03 Markov E=    -396.6376791     t=   340365.9
Qu      85898 E=     -389.4330860553 steps=  811 RMS= 0.59422E-03 Markov E=    -396.6376791     t=   340368.5
Qu      85899 E=     -395.4403271879 steps=  557 RMS= 0.99316E-03 Markov E=    -396.6376791     t=   340370.1
Qu      85900 E=     -395.4403592549 steps=  578 RMS= 0.81505E-03 Markov E=    -395.4403272     t=   340371.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      85901 E=     -384.2607094499 steps=  898 RMS= 0.89679E-03 Markov E=    -395.4403593     t=   340375.0
Qu      85902 E=     -382.1289955093 steps=  943 RMS= 0.71574E-03 Markov E=    -395.4403593     t=   340378.2
Qu      85903 E=     -387.9235269450 steps=  504 RMS= 0.91766E-03 Markov E=    -395.4403593     t=   340379.7
Qu      85904 E=     -398.5459119057 steps=  611 RMS= 0.91336E-03 Markov E=    -395.4403593     t=   340381.6
Qu      85905 E=     -393.3957232901 steps=  752 RMS= 0.69252E-03 Markov E=    -398.5459119     t=   340384.0
Qu      85906 E=     -384.6938654319 steps=  865 RMS= 0.85811E-03 Markov E=    -398.5459119     t=   340387.0
Qu      85907 E=     -393.5199087610 steps=  815 RMS= 0.89388E-03 Markov E=    -398.5459119     t=   340389.8
Qu      85908 E=     -383.6274725909 steps=  569 RMS= 0.96862E-03 Markov E=    -398.5459119     t=   340391.6
Qu      85909 E=     -364.6893203154 steps=  705 RMS= 0.91363E-03 Markov E=    -398.5459119     t=   340393.8
Qu      85910 E=     3281.3826541678 steps=  840 RMS= 0.60304E-03 Markov E=    -398.5459119     t=   340396.8
Qu      85911 E=     -383.0966302283 steps= 1009 RMS= 0.98380E-03 Markov E=    -398.5459119     t=   340400.4
Qu      85912 E=     -397.9704980780 steps=  849 RMS= 0.60271E-03 Markov E=    -398.5459119     t=   340403.3
Qu      85913 E=     -397.9775470636 steps=  944 RMS= 0.70006E-03 Markov E=    -397.9704981     t=   340406.6
Qu      85914 E=     -393.4941836067 steps=  996 RMS= 0.75021E-03 Markov E=    -397.9775471     t=   340410.1
Qu      85915 E=     -388.8511614916 steps=  732 RMS= 0.99556E-03 Markov E=    -397.9775471     t=   340412.5
Qu      85916 E=     -391.3219530236 steps=  571 RMS= 0.87689E-03 Markov E=    -397.9775471     t=   340414.2
Qu      85917 E=     -380.0201157646 steps=  746 RMS= 0.79897E-03 Markov E=    -397.9775471     t=   340416.7
Qu      85918 E=     -399.5586770673 steps=  708 RMS= 0.92129E-03 Markov E=    -397.9775471     t=   340419.1
Qu      85919 E=     -395.3694173173 steps=  585 RMS= 0.80586E-03 Markov E=    -399.5586771     t=   340421.0
Qu      85920 E=     -387.8338733702 steps=  472 RMS= 0.82607E-03 Markov E=    -399.5586771     t=   340422.4
Qu      85921 E=     -378.4794751007 steps=  650 RMS= 0.70406E-03 Markov E=    -399.5586771     t=   340424.5
Qu      85922 E=     -384.1158860393 steps=  714 RMS= 0.88950E-03 Markov E=    -399.5586771     t=   340426.9
Qu      85923 E=     -380.2226162056 steps=  634 RMS= 0.98808E-03 Markov E=    -399.5586771     t=   340429.0
Qu      85924 E=     -400.3569685399 steps=  381 RMS= 0.92197E-03 Markov E=    -399.5586771     t=   340430.0
Qu      85925 E=     -389.2446260188 steps=  682 RMS= 0.96923E-03 Markov E=    -400.3569685     t=   340432.3
Qu      85926 E=     -389.0188362255 steps=  730 RMS= 0.72318E-03 Markov E=    -400.3569685     t=   340434.7
Qu      85927 E=     -382.0342765890 steps=  801 RMS= 0.71382E-03 Markov E=    -400.3569685     t=   340437.3
Qu      85928 E=     -389.4885345666 steps=  494 RMS= 0.61266E-03 Markov E=    -400.3569685     t=   340438.8
Qu      85929 E=     -379.4672531184 steps=  855 RMS= 0.83910E-03 Markov E=    -400.3569685     t=   340441.8
Qu      85930 E=     -396.1238467038 steps=  466 RMS= 0.93338E-03 Markov E=    -400.3569685     t=   340443.2
Qu      85931 E=     -389.5135733448 steps=  777 RMS= 0.48506E-03 Markov E=    -400.3569685     t=   340445.9
Qu      85932 E=     -380.2563819285 steps=  692 RMS= 0.97220E-03 Markov E=    -400.3569685     t=   340448.3
Qu      85933 E=     -400.2468811517 steps=  436 RMS= 0.88814E-03 Markov E=    -400.3569685     t=   340449.5
Qu      85934 E=     -386.9075687676 steps=  475 RMS= 0.86706E-03 Markov E=    -400.2468812     t=   340450.9
Qu      85935 E=     -386.8700801580 steps=  727 RMS= 0.94710E-03 Markov E=    -400.2468812     t=   340453.4
Qu      85936 E=     -395.3694249305 steps=  542 RMS= 0.72718E-03 Markov E=    -400.2468812     t=   340455.0
Qu      85937 E=     -384.3075502887 steps=  769 RMS= 0.92088E-03 Markov E=    -400.2468812     t=   340457.6
Qu      85938 E=     -389.7897882861 steps=  931 RMS= 0.79265E-03 Markov E=    -400.2468812     t=   340460.7
Qu      85939 E=     -377.7380740849 steps=  650 RMS= 0.90862E-03 Markov E=    -400.2468812     t=   340462.8
Qu      85940 E=     -397.7607062246 steps=  574 RMS= 0.82027E-03 Markov E=    -400.2468812     t=   340464.7
Qu      85941 E=     -393.1318737328 steps=  573 RMS= 0.81358E-03 Markov E=    -400.2468812     t=   340466.5
Qu      85942 E=     -392.5107455720 steps= 1090 RMS= 0.91157E-03 Markov E=    -400.2468812     t=   340470.6
Qu      85943 E=     -384.0856400386 steps=  625 RMS= 0.79155E-03 Markov E=    -400.2468812     t=   340472.5
Qu      85944 E=     -381.0255899169 steps=  460 RMS= 0.94395E-03 Markov E=    -400.2468812     t=   340473.9
Qu      85945 E=     -372.0478775329 steps=  854 RMS= 0.97339E-03 Markov E=    -400.2468812     t=   340476.9
Qu      85946 E=     -393.7728386625 steps=  900 RMS= 0.79249E-03 Markov E=    -400.2468812     t=   340480.2
Qu      85947 E=     -383.7518541676 steps=  772 RMS= 0.96490E-03 Markov E=    -400.2468812     t=   340482.8
WARNING - Quench   85948  did not converge
Qu      85948 E=   974147.0480908678 steps=10000 RMS= 0.67950     Markov E=    -400.2468812     t=   340528.1
Qu      85949 E=     -381.0401240557 steps=  623 RMS= 0.92401E-03 Markov E=    -400.2468812     t=   340530.1
Qu      85950 E=     -390.1060412668 steps=  763 RMS= 0.65464E-03 Markov E=    -400.2468812     t=   340532.7
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      85951 E=     -395.3694227368 steps=  451 RMS= 0.65654E-03 Markov E=    -400.2468812     t=   340533.9
Qu      85952 E=     -395.3450937890 steps=  669 RMS= 0.98887E-03 Markov E=    -400.2468812     t=   340536.1
Qu      85953 E=     -371.7303115455 steps=  411 RMS= 0.99633E-03 Markov E=    -400.2468812     t=   340537.3
Qu      85954 E=     -393.7406894287 steps=  798 RMS= 0.88954E-03 Markov E=    -400.2468812     t=   340540.1
Qu      85955 E=     -398.2771300594 steps=  754 RMS= 0.88192E-03 Markov E=    -400.2468812     t=   340542.7
Qu      85956 E=     -385.5634491234 steps=  521 RMS= 0.93955E-03 Markov E=    -398.2771301     t=   340544.3
Qu      85957 E=     -399.9096817992 steps=  496 RMS= 0.92754E-03 Markov E=    -398.2771301     t=   340545.8
Qu      85958 E=     -399.9096772284 steps=  389 RMS= 0.97130E-03 Markov E=    -399.9096818     t=   340546.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   85959  did not converge
Qu      85959 E=   402783.1381736982 steps= 6980 RMS= 0.34714E-02 Markov E=    -399.9096772     t=   340579.0
Qu      85960 E=     -379.6727657993 steps=  519 RMS= 0.84595E-03 Markov E=    -399.9096772     t=   340580.5
Qu      85961 E=     -382.0147465667 steps=  700 RMS= 0.96427E-03 Markov E=    -399.9096772     t=   340582.8
Qu      85962 E=     -377.5012385674 steps=  876 RMS= 0.92643E-03 Markov E=    -399.9096772     t=   340585.8
Qu      85963 E=     2118.3734759137 steps=  895 RMS= 0.82372E-03 Markov E=    -399.9096772     t=   340589.0
Qu      85964 E=     -380.6820925633 steps=  775 RMS= 0.97638E-03 Markov E=    -399.9096772     t=   340591.8
Qu      85965 E=     -385.4367036212 steps=  707 RMS= 0.62961E-03 Markov E=    -399.9096772     t=   340594.2
Qu      85966 E=     -399.9096898862 steps=  722 RMS= 0.65544E-03 Markov E=    -399.9096772     t=   340596.7
Qu      85967 E=     -381.5468194651 steps=  591 RMS= 0.85178E-03 Markov E=    -399.9096899     t=   340598.5
Qu      85968 E=     -378.1493676679 steps=  878 RMS= 0.86777E-03 Markov E=    -399.9096899     t=   340601.6
Qu      85969 E=     -399.0942411791 steps=  513 RMS= 0.93937E-03 Markov E=    -399.9096899     t=   340603.1
Qu      85970 E=     -374.0428653115 steps=  704 RMS= 0.96849E-03 Markov E=    -399.9096899     t=   340605.4
Qu      85971 E=     -378.6356294011 steps=  916 RMS= 0.79684E-03 Markov E=    -399.9096899     t=   340608.5
Qu      85972 E=     2087.3305761862 steps=  493 RMS= 0.93041E-03 Markov E=    -399.9096899     t=   340610.0
Qu      85973 E=     -387.6265077883 steps=  492 RMS= 0.98336E-03 Markov E=    -399.9096899     t=   340611.5
Qu      85974 E=     -399.9096678539 steps=  383 RMS= 0.73910E-03 Markov E=    -399.9096899     t=   340612.5
Qu      85975 E=     -394.5259248434 steps=  405 RMS= 0.88396E-03 Markov E=    -399.9096679     t=   340613.7
WARNING - Quench   85976  did not converge
Qu      85976 E=  1771326.3754753240 steps=10000 RMS=  1.4701     Markov E=    -399.9096679     t=   340656.8
Qu      85977 E=     -391.9441206790 steps=  460 RMS= 0.76290E-03 Markov E=    -399.9096679     t=   340658.1
Qu      85978 E=     -379.7513763078 steps=  602 RMS= 0.82143E-03 Markov E=    -399.9096679     t=   340660.1
Qu      85979 E=     -396.7118983555 steps=  543 RMS= 0.76519E-03 Markov E=    -399.9096679     t=   340661.8
Qu      85980 E=     -386.1735837858 steps=  541 RMS= 0.98971E-03 Markov E=    -399.9096679     t=   340663.5
Qu      85981 E=     -387.4330960210 steps=  636 RMS= 0.89016E-03 Markov E=    -399.9096679     t=   340665.6
Qu      85982 E=     -383.6230377576 steps=  784 RMS= 0.94183E-03 Markov E=    -399.9096679     t=   340668.5
Qu      85983 E=     -390.4538001115 steps=  504 RMS= 0.95216E-03 Markov E=    -399.9096679     t=   340670.0
Qu      85984 E=     -350.6293358918 steps=  598 RMS= 0.69915E-03 Markov E=    -399.9096679     t=   340672.0
Qu      85985 E=     2097.0567755218 steps=  667 RMS= 0.93976E-03 Markov E=    -399.9096679     t=   340674.2
Qu      85986 E=     -399.9096877425 steps=  561 RMS= 0.93428E-03 Markov E=    -399.9096679     t=   340676.0
WARNING - Quench   85987  did not converge
Qu      85987 E=   603186.9668048028 steps=10000 RMS=  1.6792     Markov E=    -399.9096877     t=   340721.3
Qu      85988 E=     -370.0594646646 steps=  614 RMS= 0.93707E-03 Markov E=    -399.9096877     t=   340723.3
Qu      85989 E=     -380.7088850953 steps=  813 RMS= 0.98458E-03 Markov E=    -399.9096877     t=   340726.1
Qu      85990 E=     -387.8749821562 steps=  696 RMS= 0.47843E-03 Markov E=    -399.9096877     t=   340728.4
Qu      85991 E=     -382.5077140998 steps=  580 RMS= 0.88825E-03 Markov E=    -399.9096877     t=   340730.3
Qu      85992 E=     -393.8632480751 steps=  462 RMS= 0.92376E-03 Markov E=    -399.9096877     t=   340731.6
Qu      85993 E=     -397.6837115829 steps=  684 RMS= 0.88902E-03 Markov E=    -399.9096877     t=   340734.0
Qu      85994 E=     -381.3198428116 steps=  763 RMS= 0.75167E-03 Markov E=    -399.9096877     t=   340736.5
Qu      85995 E=     -388.9121226027 steps=  430 RMS= 0.88788E-03 Markov E=    -399.9096877     t=   340737.7
Qu      85996 E=     -399.9175918761 steps=  608 RMS= 0.77519E-03 Markov E=    -399.9096877     t=   340739.7
Qu      85997 E=     -392.7999851285 steps=  626 RMS= 0.69370E-03 Markov E=    -399.9175919     t=   340741.8
Qu      85998 E=     -375.2269190710 steps=  566 RMS= 0.91811E-03 Markov E=    -399.9175919     t=   340743.5
Qu      85999 E=     -376.9289172119 steps=  806 RMS= 0.96047E-03 Markov E=    -399.9175919     t=   340746.3
Qu      86000 E=     -371.5845746785 steps=  709 RMS= 0.90027E-03 Markov E=    -399.9175919     t=   340748.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      86001 E=     -393.4066355164 steps=  414 RMS= 0.84007E-03 Markov E=    -399.9175919     t=   340750.0
Qu      86002 E=     -369.0871574331 steps=  811 RMS= 0.74396E-03 Markov E=    -399.9175919     t=   340752.7
Qu      86003 E=     -383.3217549432 steps=  989 RMS= 0.80188E-03 Markov E=    -399.9175919     t=   340756.4
Qu      86004 E=     -398.7181357836 steps=  742 RMS= 0.83343E-03 Markov E=    -399.9175919     t=   340758.9
Qu      86005 E=     -381.0310634680 steps=  542 RMS= 0.90154E-03 Markov E=    -399.9175919     t=   340760.6
Qu      86006 E=     -396.1941373962 steps=  717 RMS= 0.68344E-03 Markov E=    -399.9175919     t=   340763.0
Qu      86007 E=     -383.5640203489 steps=  499 RMS= 0.92329E-03 Markov E=    -396.1941374     t=   340764.6
Qu      86008 E=     3290.8763790159 steps=  695 RMS= 0.99793E-03 Markov E=    -396.1941374     t=   340766.9
Qu      86009 E=     -388.9898192192 steps=  798 RMS= 0.82767E-03 Markov E=    -396.1941374     t=   340769.7
Qu      86010 E=     -382.2203885192 steps=  481 RMS= 0.98778E-03 Markov E=    -396.1941374     t=   340771.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86011  did not converge
Qu      86011 E=  1352457.9642779650 steps= 5640 RMS= 0.22933E-01 Markov E=    -396.1941374     t=   340797.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86012  did not converge
Qu      86012 E=     -363.8256344318 steps=  986 RMS= 0.81309E-01 Markov E=    -396.1941374     t=   340800.8
Qu      86013 E=     -385.1811619030 steps=  452 RMS= 0.94501E-03 Markov E=    -396.1941374     t=   340802.1
WARNING - Quench   86014  did not converge
Qu      86014 E=  1021425.9624554980 steps=10000 RMS=  2.7726     Markov E=    -396.1941374     t=   340847.4
Qu      86015 E=     -381.9260719087 steps=  586 RMS= 0.81756E-03 Markov E=    -396.1941374     t=   340849.2
Qu      86016 E=     -380.1640433940 steps=  543 RMS= 0.93421E-03 Markov E=    -396.1941374     t=   340850.9
Qu      86017 E=     -387.3934842198 steps=  511 RMS= 0.79259E-03 Markov E=    -396.1941374     t=   340852.5
WARNING - Quench   86018  did not converge
Qu      86018 E=  1069078.3518543340 steps=10000 RMS= 0.29233     Markov E=    -396.1941374     t=   340898.3
Qu      86019 E=     -388.8356026143 steps=  516 RMS= 0.87343E-03 Markov E=    -396.1941374     t=   340899.9
Qu      86020 E=     -380.1933156964 steps=  695 RMS= 0.90261E-03 Markov E=    -396.1941374     t=   340902.2
Qu      86021 E=     -388.8359871008 steps=  418 RMS= 0.85472E-03 Markov E=    -396.1941374     t=   340903.4
Qu      86022 E=     -379.2588466373 steps=  429 RMS= 0.88660E-03 Markov E=    -396.1941374     t=   340904.5
Qu      86023 E=     -382.4724869093 steps= 1331 RMS= 0.90010E-03 Markov E=    -396.1941374     t=   340909.8
Qu      86024 E=     -388.2024985077 steps=  497 RMS= 0.87986E-03 Markov E=    -396.1941374     t=   340911.3
Qu      86025 E=     -388.9683401394 steps=  685 RMS= 0.96868E-03 Markov E=    -396.1941374     t=   340913.6
Qu      86026 E=     -390.4463033988 steps=  694 RMS= 0.95135E-03 Markov E=    -396.1941374     t=   340916.0
WARNING - Quench   86027  did not converge
Qu      86027 E=  1459141.4145416000 steps=10000 RMS=  6.9569     Markov E=    -396.1941374     t=   340959.4
WARNING - Quench   86028  did not converge
Qu      86028 E=   931191.5396316713 steps=10000 RMS=  9.9104     Markov E=    -396.1941374     t=   341003.6
Qu      86029 E=     -378.5448991503 steps=  802 RMS= 0.95310E-03 Markov E=    -396.1941374     t=   341006.3
Qu      86030 E=     -382.9322111281 steps=  890 RMS= 0.89875E-03 Markov E=    -396.1941374     t=   341009.5
Qu      86031 E=     -380.4301511790 steps=  796 RMS= 0.73522E-03 Markov E=    -396.1941374     t=   341012.3
Qu      86032 E=     -391.9460551669 steps=  689 RMS= 0.75862E-03 Markov E=    -396.1941374     t=   341014.7
Qu      86033 E=     -382.9491468542 steps=  729 RMS= 0.74471E-03 Markov E=    -396.1941374     t=   341017.1
Qu      86034 E=     -390.3362641954 steps=  735 RMS= 0.74838E-03 Markov E=    -396.1941374     t=   341019.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86035  did not converge
Qu      86035 E=   402450.4385950534 steps= 9307 RMS= 0.11785E-01 Markov E=    -396.1941374     t=   341061.6
Qu      86036 E=     -389.1704904635 steps=  677 RMS= 0.91347E-03 Markov E=    -396.1941374     t=   341064.0
Qu      86037 E=     -393.4152906128 steps=  783 RMS= 0.93551E-03 Markov E=    -396.1941374     t=   341066.7
Qu      86038 E=     -371.9271476824 steps=  623 RMS= 0.92064E-03 Markov E=    -396.1941374     t=   341068.8
Qu      86039 E=     -394.8630298145 steps=  469 RMS= 0.92527E-03 Markov E=    -396.1941374     t=   341070.2
Qu      86040 E=     -396.1941307006 steps=  462 RMS= 0.98258E-03 Markov E=    -396.1941374     t=   341071.6
Qu      86041 E=     -376.6231146353 steps=  791 RMS= 0.80271E-03 Markov E=    -396.1941307     t=   341074.3
Qu      86042 E=     -392.9549981022 steps=  456 RMS= 0.85734E-03 Markov E=    -396.1941307     t=   341075.6
Qu      86043 E=     -393.6120618048 steps=  811 RMS= 0.85702E-03 Markov E=    -396.1941307     t=   341078.6
Qu      86044 E=     -388.8356030369 steps=  597 RMS= 0.79683E-03 Markov E=    -396.1941307     t=   341080.5
Qu      86045 E=     -376.7166761007 steps=  623 RMS= 0.89625E-03 Markov E=    -396.1941307     t=   341082.6
Qu      86046 E=     -376.4405443120 steps=  417 RMS= 0.89679E-03 Markov E=    -396.1941307     t=   341083.8
Qu      86047 E=     -388.8355862914 steps=  640 RMS= 0.92600E-03 Markov E=    -396.1941307     t=   341085.9
Qu      86048 E=     -385.0222344405 steps=  675 RMS= 0.71213E-03 Markov E=    -396.1941307     t=   341088.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86049  did not converge
Qu      86049 E=     -387.5783897984 steps=  988 RMS= 0.10724E-01 Markov E=    -396.1941307     t=   341091.9
Qu      86050 E=     -395.8028828325 steps=  745 RMS= 0.96568E-03 Markov E=    -396.1941307     t=   341094.5
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      86051 E=     -383.5346871774 steps=  542 RMS= 0.92888E-03 Markov E=    -396.1941307     t=   341096.2
Qu      86052 E=     -396.6698819294 steps=  542 RMS= 0.84368E-03 Markov E=    -396.1941307     t=   341097.9
Qu      86053 E=     2785.4550707339 steps=  750 RMS= 0.63375E-03 Markov E=    -396.6698819     t=   341100.6
Qu      86054 E=     -381.0514815174 steps=  849 RMS= 0.99015E-03 Markov E=    -396.6698819     t=   341103.5
Qu      86055 E=     -385.7048412578 steps=  747 RMS= 0.63057E-03 Markov E=    -396.6698819     t=   341106.1
Qu      86056 E=     -386.9517074122 steps=  596 RMS= 0.97192E-03 Markov E=    -396.6698819     t=   341108.0
Qu      86057 E=     -386.0936718686 steps=  561 RMS= 0.87330E-03 Markov E=    -396.6698819     t=   341109.8
Qu      86058 E=     -397.9346004132 steps=  627 RMS= 0.77556E-03 Markov E=    -396.6698819     t=   341111.9
Qu      86059 E=     -380.1959647164 steps=  642 RMS= 0.94037E-03 Markov E=    -397.9346004     t=   341114.0
Qu      86060 E=     4460.6058975476 steps=  847 RMS= 0.86389E-03 Markov E=    -397.9346004     t=   341117.0
Qu      86061 E=     -382.6758097322 steps=  524 RMS= 0.80052E-03 Markov E=    -397.9346004     t=   341118.6
Qu      86062 E=     -392.9475835882 steps=  445 RMS= 0.96302E-03 Markov E=    -397.9346004     t=   341119.9
Qu      86063 E=     -383.5563453434 steps=  866 RMS= 0.77723E-03 Markov E=    -397.9346004     t=   341123.0
Qu      86064 E=     -379.6881680726 steps=  536 RMS= 0.88795E-03 Markov E=    -397.9346004     t=   341124.6
Qu      86065 E=     -384.2033131464 steps=  571 RMS= 0.96042E-03 Markov E=    -397.9346004     t=   341126.4
Qu      86066 E=     -382.3769128951 steps=  775 RMS= 0.68626E-03 Markov E=    -397.9346004     t=   341129.1
Qu      86067 E=     -387.0120427539 steps=  752 RMS= 0.85190E-03 Markov E=    -397.9346004     t=   341131.7
Qu      86068 E=     -396.8199278194 steps=  465 RMS= 0.94482E-03 Markov E=    -397.9346004     t=   341133.1
Qu      86069 E=     -387.0742021645 steps=  481 RMS= 0.91861E-03 Markov E=    -396.8199278     t=   341134.5
Qu      86070 E=     -390.9728088195 steps=  657 RMS= 0.96274E-03 Markov E=    -396.8199278     t=   341136.7
Qu      86071 E=     -390.5686987251 steps=  728 RMS= 0.99579E-03 Markov E=    -396.8199278     t=   341139.2
Qu      86072 E=     -391.8240434102 steps=  501 RMS= 0.86769E-03 Markov E=    -396.8199278     t=   341140.7
Qu      86073 E=     -364.8148837056 steps=  720 RMS= 0.96546E-03 Markov E=    -396.8199278     t=   341143.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86074  did not converge
Qu      86074 E=   974157.2989275086 steps= 9691 RMS= 0.11022E-01 Markov E=    -396.8199278     t=   341187.5
Qu      86075 E=     -396.8199376739 steps=  460 RMS= 0.95555E-03 Markov E=    -396.8199278     t=   341188.9
Qu      86076 E=     -396.8199325276 steps=  434 RMS= 0.93954E-03 Markov E=    -396.8199377     t=   341190.2
Qu      86077 E=     -394.6343047651 steps=  669 RMS= 0.94615E-03 Markov E=    -396.8199325     t=   341192.4
Qu      86078 E=     -384.1080040330 steps=  664 RMS= 0.86416E-03 Markov E=    -394.6343048     t=   341194.6
Qu      86079 E=     -398.2570161620 steps=  851 RMS= 0.85539E-03 Markov E=    -394.6343048     t=   341197.7
Qu      86080 E=     -396.7003410407 steps=  402 RMS= 0.97063E-03 Markov E=    -398.2570162     t=   341198.8
Qu      86081 E=     2979.7531741799 steps=  701 RMS= 0.94148E-03 Markov E=    -398.2570162     t=   341201.2
Qu      86082 E=     -386.3258397878 steps=  719 RMS= 0.94575E-03 Markov E=    -398.2570162     t=   341203.7
Qu      86083 E=     -387.6812635247 steps=  737 RMS= 0.84339E-03 Markov E=    -398.2570162     t=   341206.3
Qu      86084 E=     -380.6507036996 steps=  477 RMS= 0.91421E-03 Markov E=    -398.2570162     t=   341207.7
Qu      86085 E=     -385.8092523453 steps=  707 RMS= 0.82586E-03 Markov E=    -398.2570162     t=   341210.1
Qu      86086 E=     -391.2726427223 steps=  499 RMS= 0.99459E-03 Markov E=    -398.2570162     t=   341211.6
Qu      86087 E=     -389.7067179998 steps=  677 RMS= 0.92027E-03 Markov E=    -398.2570162     t=   341213.8
Qu      86088 E=     -398.2568976794 steps=  698 RMS= 0.93033E-03 Markov E=    -398.2570162     t=   341216.1
WARNING - Quench   86089  did not converge
Qu      86089 E=   602670.4182207962 steps=10000 RMS=  3.7797     Markov E=    -398.2568977     t=   341262.2
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu      86090 E=     2991.0748483859 steps=  865 RMS= 0.87539E-03 Markov E=    -398.2568977     t=   341265.3
Qu      86091 E=     -386.4029272532 steps=  659 RMS= 0.67360E-03 Markov E=    -398.2568977     t=   341267.5
Qu      86092 E=     -391.6053774027 steps=  586 RMS= 0.74285E-03 Markov E=    -398.2568977     t=   341269.4
Qu      86093 E=     -389.5872327081 steps=  690 RMS= 0.99089E-03 Markov E=    -398.2568977     t=   341271.7
Qu      86094 E=     -386.2285879064 steps=  654 RMS= 0.90873E-03 Markov E=    -398.2568977     t=   341274.0
Qu      86095 E=     -374.3336261114 steps=  470 RMS= 0.97835E-03 Markov E=    -398.2568977     t=   341275.3
WARNING - Quench   86096  did not converge
Qu      86096 E=   979421.8267333939 steps=10000 RMS=  5.1953     Markov E=    -398.2568977     t=   341319.7
Qu      86097 E=     -381.5896384915 steps=  544 RMS= 0.99522E-03 Markov E=    -398.2568977     t=   341321.4
Qu      86098 E=     -398.2570120360 steps=  425 RMS= 0.89589E-03 Markov E=    -398.2568977     t=   341322.6
Qu      86099 E=     -386.1431791787 steps=  797 RMS= 0.78676E-03 Markov E=    -398.2570120     t=   341325.3
Qu      86100 E=     -390.3412046961 steps=  872 RMS= 0.41992E-03 Markov E=    -398.2570120     t=   341328.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      86101 E=     -388.2730347441 steps=  811 RMS= 0.62241E-03 Markov E=    -398.2570120     t=   341331.1
Qu      86102 E=     -398.2569788501 steps=  406 RMS= 0.73590E-03 Markov E=    -398.2570120     t=   341332.2
Qu      86103 E=     -398.2569792882 steps=  432 RMS= 0.89623E-03 Markov E=    -398.2569789     t=   341333.5
Qu      86104 E=     -393.9943021291 steps=  797 RMS= 0.82285E-03 Markov E=    -398.2569793     t=   341336.3
Qu      86105 E=     6956.5798728991 steps=  517 RMS= 0.84332E-03 Markov E=    -398.2569793     t=   341337.8
Qu      86106 E=     -382.6370011206 steps=  547 RMS= 0.71089E-03 Markov E=    -398.2569793     t=   341339.5
Qu      86107 E=     -384.1459550211 steps=  402 RMS= 0.88226E-03 Markov E=    -398.2569793     t=   341340.6
Qu      86108 E=     -381.2589543774 steps=  558 RMS= 0.98138E-03 Markov E=    -398.2569793     t=   341342.4
Qu      86109 E=     -390.2221808077 steps=  855 RMS= 0.87091E-03 Markov E=    -398.2569793     t=   341345.5
Qu      86110 E=     -394.1582039037 steps=  477 RMS= 0.93682E-03 Markov E=    -398.2569793     t=   341347.0
Qu      86111 E=     -375.8963330080 steps=  441 RMS= 0.98351E-03 Markov E=    -398.2569793     t=   341348.2
Qu      86112 E=     -384.3500709770 steps=  493 RMS= 0.97446E-03 Markov E=    -398.2569793     t=   341349.7
Qu      86113 E=     -396.0886305991 steps=  832 RMS= 0.58983E-03 Markov E=    -398.2569793     t=   341352.7
Qu      86114 E=     -388.6612344329 steps=  656 RMS= 0.99140E-03 Markov E=    -398.2569793     t=   341354.9
Qu      86115 E=     -398.2570002437 steps=  377 RMS= 0.87845E-03 Markov E=    -398.2569793     t=   341356.0
Qu      86116 E=     -398.2570237609 steps= 1030 RMS= 0.61485E-03 Markov E=    -398.2570002     t=   341359.8
Qu      86117 E=     -385.5840300419 steps=  520 RMS= 0.98695E-03 Markov E=    -398.2570238     t=   341361.4
Qu      86118 E=     -389.3507649969 steps=  655 RMS= 0.70471E-03 Markov E=    -398.2570238     t=   341363.5
Qu      86119 E=     -385.4973172494 steps= 1001 RMS= 0.82700E-03 Markov E=    -398.2570238     t=   341366.9
Qu      86120 E=     -371.1476705440 steps=  585 RMS= 0.93316E-03 Markov E=    -398.2570238     t=   341368.8
Qu      86121 E=     -387.5998208270 steps=  495 RMS= 0.89276E-03 Markov E=    -398.2570238     t=   341370.3
Qu      86122 E=     -395.6509937132 steps=  550 RMS= 0.85439E-03 Markov E=    -398.2570238     t=   341372.0
Qu      86123 E=     -382.9098076599 steps=  544 RMS= 0.97786E-03 Markov E=    -395.6509937     t=   341373.7
Qu      86124 E=     -385.1647604724 steps=  563 RMS= 0.75633E-03 Markov E=    -395.6509937     t=   341375.5
Qu      86125 E=     -383.2196882799 steps= 1045 RMS= 0.99069E-03 Markov E=    -395.6509937     t=   341379.2
Qu      86126 E=     -384.9104273656 steps=  852 RMS= 0.97656E-03 Markov E=    -395.6509937     t=   341382.1
Qu      86127 E=     -392.3287651207 steps=  469 RMS= 0.87855E-03 Markov E=    -395.6509937     t=   341383.5
Qu      86128 E=     -388.7789617978 steps=  830 RMS= 0.95415E-03 Markov E=    -395.6509937     t=   341386.5
Qu      86129 E=     -390.2401014145 steps=  644 RMS= 0.92251E-03 Markov E=    -395.6509937     t=   341388.6
Qu      86130 E=     -382.9934092303 steps=  614 RMS= 0.91527E-03 Markov E=    -395.6509937     t=   341390.6
Qu      86131 E=     -395.2066502717 steps=  602 RMS= 0.95268E-03 Markov E=    -395.6509937     t=   341392.5
Qu      86132 E=     -391.6147478496 steps=  616 RMS= 0.90747E-03 Markov E=    -395.6509937     t=   341394.5
Qu      86133 E=     -380.1453940140 steps= 1079 RMS= 0.77043E-03 Markov E=    -395.6509937     t=   341398.4
Qu      86134 E=     -383.7858925327 steps=  511 RMS= 0.72043E-03 Markov E=    -395.6509937     t=   341399.9
Qu      86135 E=     -385.4913108079 steps=  509 RMS= 0.81343E-03 Markov E=    -395.6509937     t=   341401.4
Qu      86136 E=     -388.6809232143 steps=  882 RMS= 0.98077E-03 Markov E=    -395.6509937     t=   341404.5
Qu      86137 E=     -387.0948352734 steps=  596 RMS= 0.91507E-03 Markov E=    -395.6509937     t=   341406.4
Qu      86138 E=     -381.7441373255 steps=  831 RMS= 0.91644E-03 Markov E=    -395.6509937     t=   341409.4
Qu      86139 E=     -397.9987733188 steps=  380 RMS= 0.99833E-03 Markov E=    -395.6509937     t=   341410.5
Qu      86140 E=     -397.9987791967 steps=  344 RMS= 0.60716E-03 Markov E=    -397.9987733     t=   341411.4
Qu      86141 E=     -398.4206854372 steps=  364 RMS= 0.95723E-03 Markov E=    -397.9987792     t=   341412.4
WARNING - Quench   86142  did not converge
Qu      86142 E=   979406.3066069706 steps=10000 RMS=  3.8576     Markov E=    -398.4206854     t=   341456.5
Qu      86143 E=     -387.0487096198 steps=  482 RMS= 0.97983E-03 Markov E=    -398.4206854     t=   341458.0
WARNING - Quench   86144  did not converge
Qu      86144 E=  1264806.5382492070 steps=10000 RMS=  2.7274     Markov E=    -398.4206854     t=   341503.7
Qu      86145 E=     2986.1961933237 steps=  712 RMS= 0.82051E-03 Markov E=    -398.4206854     t=   341506.2
Qu      86146 E=     -388.8061510101 steps=  485 RMS= 0.94437E-03 Markov E=    -398.4206854     t=   341507.7
Qu      86147 E=     -386.1205127304 steps=  808 RMS= 0.86085E-03 Markov E=    -398.4206854     t=   341510.6
Qu      86148 E=     -386.5064192802 steps=  540 RMS= 0.87035E-03 Markov E=    -398.4206854     t=   341512.3
Qu      86149 E=     -378.0102196742 steps=  617 RMS= 0.79899E-03 Markov E=    -398.4206854     t=   341514.3
Qu      86150 E=     -378.2469136574 steps=  768 RMS= 0.64822E-03 Markov E=    -398.4206854     t=   341517.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      86151 E=     -398.4206997840 steps=  404 RMS= 0.72741E-03 Markov E=    -398.4206854     t=   341518.2
Qu      86152 E=     -387.0210704618 steps=  864 RMS= 0.91185E-03 Markov E=    -398.4206998     t=   341521.1
Qu      86153 E=     -394.8571731393 steps=  863 RMS= 0.88087E-03 Markov E=    -398.4206998     t=   341524.2
Qu      86154 E=     -381.3960449947 steps=  722 RMS= 0.79232E-03 Markov E=    -398.4206998     t=   341526.7
WARNING - Quench   86155  did not converge
Qu      86155 E=  1169081.7501985590 steps=10000 RMS=  1.1502     Markov E=    -398.4206998     t=   341571.6
Qu      86156 E=     -384.8446351288 steps=  530 RMS= 0.78194E-03 Markov E=    -398.4206998     t=   341573.2
Qu      86157 E=     -391.3088034543 steps=  620 RMS= 0.98757E-03 Markov E=    -398.4206998     t=   341575.2
Qu      86158 E=     -379.6118821853 steps= 1193 RMS= 0.96017E-03 Markov E=    -398.4206998     t=   341579.5
Qu      86159 E=     -390.7378872022 steps=  466 RMS= 0.75483E-03 Markov E=    -398.4206998     t=   341580.9
Qu      86160 E=     -398.4206835711 steps=  380 RMS= 0.85949E-03 Markov E=    -398.4206998     t=   341581.9
Qu      86161 E=     -396.7709951370 steps=  480 RMS= 0.98198E-03 Markov E=    -398.4206836     t=   341583.4
Qu      86162 E=     -379.5959764601 steps=  792 RMS= 0.70292E-03 Markov E=    -398.4206836     t=   341586.0
Qu      86163 E=     4461.3115958655 steps=  796 RMS= 0.98588E-03 Markov E=    -398.4206836     t=   341588.9
Qu      86164 E=     -389.0787617627 steps=  795 RMS= 0.97149E-03 Markov E=    -398.4206836     t=   341591.6
Qu      86165 E=     -393.5816525365 steps=  733 RMS= 0.69315E-03 Markov E=    -398.4206836     t=   341594.1
Qu      86166 E=     2096.9316298199 steps=  837 RMS= 0.87629E-03 Markov E=    -398.4206836     t=   341597.1
Qu      86167 E=     -398.4206786306 steps=  449 RMS= 0.77371E-03 Markov E=    -398.4206836     t=   341598.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86168  did not converge
Qu      86168 E=  4559933.9689151130 steps= 6818 RMS= 0.17035     Markov E=    -398.4206786     t=   341629.8
Qu      86169 E=     -378.5470227874 steps=  976 RMS= 0.86086E-03 Markov E=    -398.4206786     t=   341633.1
Qu      86170 E=     -398.4206847203 steps=  404 RMS= 0.91464E-03 Markov E=    -398.4206786     t=   341634.3
Qu      86171 E=     -392.3786892836 steps=  825 RMS= 0.99258E-03 Markov E=    -398.4206847     t=   341637.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86172  did not converge
Qu      86172 E=   969652.4306374119 steps= 8396 RMS= 0.24652E-01 Markov E=    -398.4206847     t=   341676.2
Qu      86173 E=     -384.3350561577 steps=  528 RMS= 0.97152E-03 Markov E=    -398.4206847     t=   341677.9
Qu      86174 E=     -388.6877302932 steps=  581 RMS= 0.86081E-03 Markov E=    -398.4206847     t=   341679.7
Qu      86175 E=     -379.7146353192 steps=  707 RMS= 0.98644E-03 Markov E=    -398.4206847     t=   341682.1
Qu      86176 E=     -398.0285727915 steps=  813 RMS= 0.84178E-03 Markov E=    -398.4206847     t=   341685.0
Qu      86177 E=     -374.8771171150 steps=  695 RMS= 0.85683E-03 Markov E=    -398.0285728     t=   341687.4
Qu      86178 E=     -377.7266775829 steps=  597 RMS= 0.89553E-03 Markov E=    -398.0285728     t=   341689.3
Qu      86179 E=     -396.4793205678 steps=  468 RMS= 0.97043E-03 Markov E=    -398.0285728     t=   341690.6
Qu      86180 E=     -388.5677437220 steps=  763 RMS= 0.74181E-03 Markov E=    -396.4793206     t=   341693.2
Qu      86181 E=     -390.1703507898 steps=  695 RMS= 0.54049E-03 Markov E=    -396.4793206     t=   341695.4
Qu      86182 E=     -394.6140976120 steps=  656 RMS= 0.97475E-03 Markov E=    -396.4793206     t=   341697.5
Qu      86183 E=     -392.3463940191 steps=  423 RMS= 0.97410E-03 Markov E=    -396.4793206     t=   341698.7
Qu      86184 E=     -380.7557157958 steps=  700 RMS= 0.90131E-03 Markov E=    -392.3463940     t=   341701.0
Qu      86185 E=     -392.3463986147 steps=  435 RMS= 0.94513E-03 Markov E=    -392.3463940     t=   341702.2
Qu      86186 E=     -386.1571890082 steps=  797 RMS= 0.90220E-03 Markov E=    -392.3463986     t=   341704.9
Qu      86187 E=     -392.4365241904 steps=  467 RMS= 0.98269E-03 Markov E=    -392.3463986     t=   341706.2
Qu      86188 E=     -378.2463657038 steps=  682 RMS= 0.50735E-03 Markov E=    -392.4365242     t=   341708.4
Qu      86189 E=     -382.7102406172 steps=  489 RMS= 0.89498E-03 Markov E=    -392.4365242     t=   341709.8
Qu      86190 E=     -382.8745084327 steps=  617 RMS= 0.84943E-03 Markov E=    -392.4365242     t=   341711.8
Qu      86191 E=     -386.3206968990 steps=  576 RMS= 0.79869E-03 Markov E=    -392.4365242     t=   341713.5
Qu      86192 E=     -384.9158021199 steps=  879 RMS= 0.94085E-03 Markov E=    -392.4365242     t=   341716.3
Qu      86193 E=     -392.3343075174 steps=  902 RMS= 0.84220E-03 Markov E=    -392.4365242     t=   341719.4
Qu      86194 E=     -377.6454307001 steps=  901 RMS= 0.89599E-03 Markov E=    -392.3343075     t=   341722.5
Qu      86195 E=     -380.3372358417 steps=  477 RMS= 0.85745E-03 Markov E=    -392.3343075     t=   341723.8
Qu      86196 E=     -392.3466356178 steps=  475 RMS= 0.99879E-03 Markov E=    -392.3343075     t=   341725.1
Qu      86197 E=     -392.3464065015 steps=  780 RMS= 0.56563E-03 Markov E=    -392.3466356     t=   341727.7
Qu      86198 E=     -388.0191770292 steps=  501 RMS= 0.90151E-03 Markov E=    -392.3464065     t=   341729.1
Qu      86199 E=     -374.8098016356 steps=  771 RMS= 0.71751E-03 Markov E=    -388.0191770     t=   341731.6
Qu      86200 E=     -383.6075934874 steps=  851 RMS= 0.77118E-03 Markov E=    -388.0191770     t=   341734.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      86201 E=     -388.3493560195 steps=  489 RMS= 0.81717E-03 Markov E=    -388.0191770     t=   341735.9
Qu      86202 E=     -393.9254821450 steps=  688 RMS= 0.85120E-03 Markov E=    -388.3493560     t=   341738.1
Qu      86203 E=     -393.9255730521 steps=  861 RMS= 0.85633E-03 Markov E=    -393.9254821     t=   341740.9
Qu      86204 E=     -390.9638983112 steps= 1063 RMS= 0.82018E-03 Markov E=    -393.9255731     t=   341744.6
Qu      86205 E=     -393.9254334613 steps=  634 RMS= 0.89619E-03 Markov E=    -393.9255731     t=   341746.6
Qu      86206 E=     -391.5525191269 steps=  518 RMS= 0.97331E-03 Markov E=    -393.9254335     t=   341748.1
Qu      86207 E=     -391.5527029883 steps=  631 RMS= 0.85122E-03 Markov E=    -391.5525191     t=   341750.0
Qu      86208 E=     -388.2291752369 steps=  459 RMS= 0.76018E-03 Markov E=    -391.5527030     t=   341751.3
Qu      86209 E=     -393.1908153534 steps=  622 RMS= 0.95114E-03 Markov E=    -391.5527030     t=   341753.2
Qu      86210 E=     -391.5064605812 steps=  715 RMS= 0.75603E-03 Markov E=    -393.1908154     t=   341755.5
Qu      86211 E=     -393.1908107693 steps=  545 RMS= 0.96358E-03 Markov E=    -393.1908154     t=   341757.0
Qu      86212 E=     -386.6318717361 steps=  638 RMS= 0.82275E-03 Markov E=    -393.1908108     t=   341759.0
Qu      86213 E=     -393.1908404557 steps=  822 RMS= 0.73851E-03 Markov E=    -393.1908108     t=   341761.7
Qu      86214 E=     -393.1907870456 steps=  714 RMS= 0.99497E-03 Markov E=    -393.1908405     t=   341764.0
Qu      86215 E=     -393.1908380284 steps=  556 RMS= 0.94193E-03 Markov E=    -393.1907870     t=   341765.6
Qu      86216 E=     -393.1908802938 steps=  644 RMS= 0.85480E-03 Markov E=    -393.1908380     t=   341767.6
Qu      86217 E=     -394.4091046754 steps=  542 RMS= 0.99116E-03 Markov E=    -393.1908803     t=   341769.2
Qu      86218 E=     -373.9756266162 steps=  920 RMS= 0.98099E-03 Markov E=    -394.4091047     t=   341772.3
Qu      86219 E=     -388.1774026090 steps=  503 RMS= 0.76132E-03 Markov E=    -394.4091047     t=   341773.7
Qu      86220 E=     -390.9502886131 steps=  985 RMS= 0.85913E-03 Markov E=    -394.4091047     t=   341777.1
Qu      86221 E=     -394.4090888475 steps=  531 RMS= 0.97794E-03 Markov E=    -394.4091047     t=   341778.6
Qu      86222 E=     -394.4090107021 steps=  600 RMS= 0.97413E-03 Markov E=    -394.4090888     t=   341780.4
Qu      86223 E=     -394.4090415820 steps=  943 RMS= 0.96605E-03 Markov E=    -394.4090107     t=   341783.7
Qu      86224 E=     -394.4090402267 steps=  590 RMS= 0.70680E-03 Markov E=    -394.4090416     t=   341785.5
Qu      86225 E=     -394.4090902853 steps=  692 RMS= 0.88803E-03 Markov E=    -394.4090402     t=   341787.7
Qu      86226 E=     -394.4091074295 steps=  678 RMS= 0.88568E-03 Markov E=    -394.4090903     t=   341789.9
Qu      86227 E=     -386.9494061516 steps=  716 RMS= 0.92334E-03 Markov E=    -394.4091074     t=   341792.2
Qu      86228 E=     -382.2863985743 steps=  840 RMS= 0.98163E-03 Markov E=    -394.4091074     t=   341795.1
Qu      86229 E=     -390.0088865308 steps=  721 RMS= 0.82965E-03 Markov E=    -394.4091074     t=   341797.4
Qu      86230 E=     -385.6147274386 steps=  812 RMS= 0.88781E-03 Markov E=    -394.4091074     t=   341800.2
Qu      86231 E=     -392.7238451552 steps=  794 RMS= 0.90244E-03 Markov E=    -394.4091074     t=   341802.8
Qu      86232 E=     -393.7785135203 steps=  583 RMS= 0.71751E-03 Markov E=    -394.4091074     t=   341804.5
Qu      86233 E=     -387.6342420871 steps=  458 RMS= 0.66313E-03 Markov E=    -394.4091074     t=   341805.7
Qu      86234 E=     -394.4090236007 steps=  569 RMS= 0.71510E-03 Markov E=    -394.4091074     t=   341807.4
Qu      86235 E=     -393.0228837239 steps=  693 RMS= 0.72170E-03 Markov E=    -394.4090236     t=   341809.6
Qu      86236 E=     -391.8896947649 steps=  684 RMS= 0.85505E-03 Markov E=    -394.4090236     t=   341811.7
Qu      86237 E=     -394.4090077417 steps=  680 RMS= 0.72804E-03 Markov E=    -394.4090236     t=   341813.9
Qu      86238 E=     -377.9237805792 steps=  827 RMS= 0.96906E-03 Markov E=    -394.4090077     t=   341816.6
Qu      86239 E=     -390.2260530040 steps=  980 RMS= 0.92985E-03 Markov E=    -394.4090077     t=   341819.8
Qu      86240 E=     -393.6241770594 steps=  714 RMS= 0.95489E-03 Markov E=    -394.4090077     t=   341822.1
Qu      86241 E=     -382.8939367459 steps=  475 RMS= 0.75249E-03 Markov E=    -394.4090077     t=   341823.4
Qu      86242 E=     -375.2733636457 steps=  554 RMS= 0.93883E-03 Markov E=    -394.4090077     t=   341825.1
Qu      86243 E=     -394.4096930829 steps=  653 RMS= 0.92699E-03 Markov E=    -394.4090077     t=   341827.1
Qu      86244 E=     -387.6340918920 steps=  696 RMS= 0.99569E-03 Markov E=    -394.4096931     t=   341829.3
Qu      86245 E=     -389.3068219989 steps=  522 RMS= 0.89636E-03 Markov E=    -394.4096931     t=   341830.8
Qu      86246 E=     -389.3067128166 steps=  548 RMS= 0.64450E-03 Markov E=    -389.3068220     t=   341832.4
Qu      86247 E=     -394.4091080188 steps=  562 RMS= 0.96856E-03 Markov E=    -389.3067128     t=   341834.1
Qu      86248 E=     -394.4132905436 steps=  732 RMS= 0.83400E-03 Markov E=    -394.4091080     t=   341836.4
Qu      86249 E=     -393.0228256726 steps=  682 RMS= 0.93337E-03 Markov E=    -394.4132905     t=   341838.6
Qu      86250 E=     -391.0602189899 steps=  916 RMS= 0.88170E-03 Markov E=    -394.4132905     t=   341841.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      86251 E=     -394.4089972395 steps=  579 RMS= 0.99257E-03 Markov E=    -394.4132905     t=   341843.4
Qu      86252 E=     -394.4130989516 steps=  569 RMS= 0.76473E-03 Markov E=    -394.4089972     t=   341845.1
Qu      86253 E=     -394.4648678882 steps=  827 RMS= 0.66857E-03 Markov E=    -394.4130990     t=   341847.8
Qu      86254 E=     -391.3450374039 steps=  680 RMS= 0.90398E-03 Markov E=    -394.4648679     t=   341850.0
Qu      86255 E=     -390.0795077646 steps=  603 RMS= 0.94759E-03 Markov E=    -394.4648679     t=   341851.8
Qu      86256 E=     -391.5114670716 steps=  791 RMS= 0.91837E-03 Markov E=    -394.4648679     t=   341854.4
Qu      86257 E=     -387.0180753882 steps=  667 RMS= 0.82684E-03 Markov E=    -394.4648679     t=   341856.5
Qu      86258 E=     -385.2416778582 steps= 1009 RMS= 0.83299E-03 Markov E=    -394.4648679     t=   341859.9
Qu      86259 E=     -389.2898528210 steps=  376 RMS= 0.95238E-03 Markov E=    -394.4648679     t=   341860.8
Qu      86260 E=     -387.9799799909 steps=  865 RMS= 0.98108E-03 Markov E=    -394.4648679     t=   341863.9
Qu      86261 E=     -394.4605470839 steps=  517 RMS= 0.96198E-03 Markov E=    -394.4648679     t=   341865.4
Qu      86262 E=     -393.8722367963 steps=  895 RMS= 0.66619E-03 Markov E=    -394.4605471     t=   341868.4
Qu      86263 E=     -393.9839965415 steps=  454 RMS= 0.70018E-03 Markov E=    -393.8722368     t=   341869.6
Qu      86264 E=     -393.9840502733 steps=  442 RMS= 0.78136E-03 Markov E=    -393.9839965     t=   341870.8
Qu      86265 E=     -393.0387282473 steps=  705 RMS= 0.79103E-03 Markov E=    -393.9840503     t=   341873.1
Qu      86266 E=     2519.1315185337 steps= 1150 RMS= 0.97547E-03 Markov E=    -393.0387282     t=   341877.4
Qu      86267 E=     -388.2466599654 steps=  542 RMS= 0.97701E-03 Markov E=    -393.0387282     t=   341878.9
Qu      86268 E=     -393.0388980483 steps=  385 RMS= 0.82342E-03 Markov E=    -393.0387282     t=   341879.9
Qu      86269 E=     -395.4996850613 steps=  952 RMS= 0.63488E-03 Markov E=    -393.0388980     t=   341883.3
Qu      86270 E=     -391.0663673855 steps=  658 RMS= 0.91547E-03 Markov E=    -395.4996851     t=   341885.5
Qu      86271 E=     -395.4948718839 steps=  464 RMS= 0.95065E-03 Markov E=    -395.4996851     t=   341886.8
Qu      86272 E=     -396.6931833111 steps=  891 RMS= 0.94312E-03 Markov E=    -395.4948719     t=   341889.9
Qu      86273 E=     -387.4831341460 steps=  795 RMS= 0.85158E-03 Markov E=    -396.6931833     t=   341892.6
Qu      86274 E=     -381.8287885040 steps=  535 RMS= 0.95245E-03 Markov E=    -396.6931833     t=   341894.2
Qu      86275 E=     -396.7260491935 steps=  657 RMS= 0.85755E-03 Markov E=    -396.6931833     t=   341896.3
Qu      86276 E=     -371.1464121167 steps=  626 RMS= 0.95601E-03 Markov E=    -396.7260492     t=   341898.3
Qu      86277 E=     -389.2074502042 steps=  588 RMS= 0.76925E-03 Markov E=    -396.7260492     t=   341900.1
Qu      86278 E=     -396.6947305062 steps=  483 RMS= 0.89983E-03 Markov E=    -396.7260492     t=   341901.5
WARNING - Quench   86279  did not converge
Qu      86279 E=   931185.6547496920 steps=10000 RMS=  2.1070     Markov E=    -396.6947305     t=   341944.3
Qu      86280 E=     -395.6363237706 steps=  501 RMS= 0.93147E-03 Markov E=    -396.6947305     t=   341945.7
Qu      86281 E=     -396.6947041439 steps=  488 RMS= 0.88607E-03 Markov E=    -396.6947305     t=   341947.1
Qu      86282 E=     -391.2903863661 steps=  777 RMS= 0.95005E-03 Markov E=    -396.6947041     t=   341949.8
Qu      86283 E=     -394.1718823455 steps=  650 RMS= 0.97041E-03 Markov E=    -396.6947041     t=   341951.9
Qu      86284 E=     -390.5139532494 steps=  713 RMS= 0.75513E-03 Markov E=    -396.6947041     t=   341954.3
Qu      86285 E=     -388.6858216504 steps=  614 RMS= 0.88509E-03 Markov E=    -396.6947041     t=   341956.3
Qu      86286 E=     2104.3772026908 steps=  744 RMS= 0.87193E-03 Markov E=    -396.6947041     t=   341958.8
Qu      86287 E=     -394.9627141437 steps=  513 RMS= 0.92023E-03 Markov E=    -396.6947041     t=   341960.3
Qu      86288 E=     -390.4901467123 steps=  615 RMS= 0.95075E-03 Markov E=    -396.6947041     t=   341962.2
Qu      86289 E=     -396.6100339671 steps=  604 RMS= 0.92938E-03 Markov E=    -396.6947041     t=   341964.1
Qu      86290 E=     -391.1540424888 steps=  864 RMS= 0.90899E-03 Markov E=    -396.6100340     t=   341967.0
Qu      86291 E=     -391.6587940252 steps=  941 RMS= 0.94922E-03 Markov E=    -396.6100340     t=   341970.3
Qu      86292 E=     -394.8942262057 steps=  838 RMS= 0.88344E-03 Markov E=    -396.6100340     t=   341973.2
Qu      86293 E=     -396.6931207898 steps=  456 RMS= 0.97460E-03 Markov E=    -394.8942262     t=   341974.5
Qu      86294 E=     -396.6929210662 steps=  471 RMS= 0.97647E-03 Markov E=    -396.6931208     t=   341975.8
Qu      86295 E=     2075.6223624984 steps=  728 RMS= 0.97219E-03 Markov E=    -396.6929211     t=   341978.3
Qu      86296 E=     -392.0712019974 steps=  495 RMS= 0.99358E-03 Markov E=    -396.6929211     t=   341979.7
Qu      86297 E=     -390.2929814772 steps=  889 RMS= 0.92267E-03 Markov E=    -396.6929211     t=   341982.8
Qu      86298 E=     -384.5783943301 steps=  658 RMS= 0.83728E-03 Markov E=    -396.6929211     t=   341984.8
Qu      86299 E=     -384.6062168499 steps=  604 RMS= 0.92297E-03 Markov E=    -396.6929211     t=   341986.7
Qu      86300 E=     -383.6438348604 steps=  604 RMS= 0.90631E-03 Markov E=    -396.6929211     t=   341988.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      86301 E=     -396.6931832154 steps= 1047 RMS= 0.93286E-03 Markov E=    -396.6929211     t=   341992.4
Qu      86302 E=     -391.9531385723 steps=  635 RMS= 0.58515E-03 Markov E=    -396.6931832     t=   341994.4
Qu      86303 E=     -396.8429422171 steps=  801 RMS= 0.89861E-03 Markov E=    -396.6931832     t=   341997.2
Qu      86304 E=     -386.1975154980 steps=  738 RMS= 0.89510E-03 Markov E=    -396.8429422     t=   341999.5
Qu      86305 E=     -393.3286785729 steps=  663 RMS= 0.86898E-03 Markov E=    -396.8429422     t=   342001.7
Qu      86306 E=     -396.8429208990 steps=  501 RMS= 0.96969E-03 Markov E=    -396.8429422     t=   342003.1
Qu      86307 E=     -394.2453444057 steps=  749 RMS= 0.70491E-03 Markov E=    -396.8429209     t=   342005.6
Qu      86308 E=     -385.3725715107 steps=  867 RMS= 0.96922E-03 Markov E=    -396.8429209     t=   342008.6
Qu      86309 E=     -381.2198349469 steps=  622 RMS= 0.95887E-03 Markov E=    -396.8429209     t=   342010.5
Qu      86310 E=     -392.9437011451 steps=  589 RMS= 0.95231E-03 Markov E=    -396.8429209     t=   342012.3
Qu      86311 E=     -391.1724950150 steps=  480 RMS= 0.88343E-03 Markov E=    -396.8429209     t=   342013.7
Qu      86312 E=     -396.7959596283 steps=  624 RMS= 0.85473E-03 Markov E=    -396.8429209     t=   342015.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86313  did not converge
Qu      86313 E=   418464.5424738453 steps= 8253 RMS= 0.77251E-02 Markov E=    -396.8429209     t=   342051.5
Qu      86314 E=     -397.4621947831 steps=  469 RMS= 0.93272E-03 Markov E=    -396.8429209     t=   342052.8
Qu      86315 E=     -387.2845101770 steps=  503 RMS= 0.93683E-03 Markov E=    -397.4621948     t=   342054.2
Qu      86316 E=     -397.4621829686 steps=  377 RMS= 0.79918E-03 Markov E=    -397.4621948     t=   342055.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86317  did not converge
Qu      86317 E=   947806.0876860768 steps= 8106 RMS= 0.17209     Markov E=    -397.4621830     t=   342090.5
Qu      86318 E=     -376.9544813452 steps=  962 RMS= 0.95568E-03 Markov E=    -397.4621830     t=   342093.8
WARNING - Quench   86319  did not converge
Qu      86319 E=   979409.9361744076 steps=10000 RMS=  3.5350     Markov E=    -397.4621830     t=   342135.4
Qu      86320 E=     -387.0354459133 steps=  769 RMS= 0.70200E-03 Markov E=    -397.4621830     t=   342138.0
Qu      86321 E=     -397.4622263263 steps=  549 RMS= 0.96774E-03 Markov E=    -397.4621830     t=   342139.6
Qu      86322 E=     -397.4622264601 steps=  502 RMS= 0.90376E-03 Markov E=    -397.4622263     t=   342141.1
Qu      86323 E=     -390.7804081671 steps=  508 RMS= 0.98657E-03 Markov E=    -397.4622265     t=   342142.6
Qu      86324 E=     -388.1314806448 steps=  787 RMS= 0.73887E-03 Markov E=    -397.4622265     t=   342145.2
Qu      86325 E=     -385.9574937980 steps=  712 RMS= 0.84957E-03 Markov E=    -397.4622265     t=   342147.5
Qu      86326 E=     -391.7468296386 steps=  690 RMS= 0.88134E-03 Markov E=    -397.4622265     t=   342149.7
Qu      86327 E=     -383.1227963966 steps=  542 RMS= 0.89893E-03 Markov E=    -397.4622265     t=   342151.3
Qu      86328 E=     -374.9810257258 steps=  724 RMS= 0.97777E-03 Markov E=    -397.4622265     t=   342153.7
Qu      86329 E=     -395.7069620751 steps=  665 RMS= 0.99773E-03 Markov E=    -397.4622265     t=   342155.9
Qu      86330 E=     -386.4376056275 steps=  759 RMS= 0.75200E-03 Markov E=    -397.4622265     t=   342158.3
Qu      86331 E=     -397.4181230884 steps=  542 RMS= 0.91096E-03 Markov E=    -397.4622265     t=   342159.9
Qu      86332 E=     -385.5773451662 steps=  584 RMS= 0.82665E-03 Markov E=    -397.4181231     t=   342161.7
Qu      86333 E=     -394.9914535162 steps=  756 RMS= 0.80609E-03 Markov E=    -397.4181231     t=   342164.1
Qu      86334 E=     -391.4546774462 steps=  462 RMS= 0.79250E-03 Markov E=    -397.4181231     t=   342165.4
Qu      86335 E=     -387.4113311715 steps=  483 RMS= 0.89698E-03 Markov E=    -397.4181231     t=   342166.8
Qu      86336 E=     -396.7632149264 steps=  443 RMS= 0.83073E-03 Markov E=    -397.4181231     t=   342168.1
Qu      86337 E=   147211.9307037882 steps= 5291 RMS= 0.91582E-03 Markov E=    -396.7632149     t=   342191.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86338  did not converge
Qu      86338 E=  1755524.0837415190 steps= 8882 RMS= 0.44073E-01 Markov E=    -396.7632149     t=   342230.3
Qu      86339 E=     -392.2365604798 steps=  760 RMS= 0.72918E-03 Markov E=    -396.7632149     t=   342232.9
Qu      86340 E=     -397.4164362207 steps=  691 RMS= 0.75042E-03 Markov E=    -396.7632149     t=   342235.2
Qu      86341 E=     -393.4232958958 steps=  655 RMS= 0.85714E-03 Markov E=    -397.4164362     t=   342237.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86342  did not converge
Qu      86342 E=  1697923.2041496320 steps= 7488 RMS= 0.26389E-01 Markov E=    -397.4164362     t=   342270.2
Qu      86343 E=     -394.5351669295 steps=  928 RMS= 0.86816E-03 Markov E=    -397.4164362     t=   342273.4
Qu      86344 E=     -393.3167018890 steps=  865 RMS= 0.71331E-03 Markov E=    -397.4164362     t=   342276.4
Qu      86345 E=     -389.2632257065 steps=  708 RMS= 0.87146E-03 Markov E=    -397.4164362     t=   342278.7
Qu      86346 E=     -388.8746394842 steps=  553 RMS= 0.98839E-03 Markov E=    -397.4164362     t=   342280.3
Qu      86347 E=     -397.3436581964 steps=  545 RMS= 0.99894E-03 Markov E=    -397.4164362     t=   342282.0
Qu      86348 E=     -397.4164192954 steps=  429 RMS= 0.93298E-03 Markov E=    -397.4164362     t=   342283.1
WARNING - Quench   86349  did not converge
Qu      86349 E=   979417.3898801315 steps=10000 RMS= 0.64321     Markov E=    -397.4164193     t=   342326.1
Qu      86350 E=     -387.4637118914 steps=  653 RMS= 0.87761E-03 Markov E=    -397.4164193     t=   342328.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      86351 E=     -397.4164248982 steps=  407 RMS= 0.90469E-03 Markov E=    -397.4164193     t=   342329.2
Qu      86352 E=     -385.4336220102 steps=  808 RMS= 0.88877E-03 Markov E=    -397.4164249     t=   342332.1
Qu      86353 E=     -385.9231542154 steps=  485 RMS= 0.83332E-03 Markov E=    -397.4164249     t=   342333.4
Qu      86354 E=     -397.4164267694 steps=  434 RMS= 0.87698E-03 Markov E=    -397.4164249     t=   342334.7
Qu      86355 E=     -391.3188397129 steps=  696 RMS= 0.68928E-03 Markov E=    -397.4164268     t=   342336.9
WARNING - Quench   86356  did not converge
Qu      86356 E=  1013182.3250129840 steps=10000 RMS= 0.67761     Markov E=    -397.4164268     t=   342381.7
Qu      86357 E=     -397.4164219215 steps=  470 RMS= 0.89733E-03 Markov E=    -397.4164268     t=   342383.0
Qu      86358 E=     -390.0448455445 steps=  736 RMS= 0.81201E-03 Markov E=    -397.4164219     t=   342385.4
Qu      86359 E=     -389.7650718831 steps=  572 RMS= 0.80261E-03 Markov E=    -397.4164219     t=   342387.2
Qu      86360 E=     -397.4622304831 steps=  802 RMS= 0.78709E-03 Markov E=    -397.4164219     t=   342390.0
Qu      86361 E=     -397.4622210721 steps=  462 RMS= 0.74601E-03 Markov E=    -397.4622305     t=   342391.3
Qu      86362 E=     -377.2663938318 steps=  772 RMS= 0.84567E-03 Markov E=    -397.4622211     t=   342393.6
Qu      86363 E=     -387.7315711443 steps=  424 RMS= 0.86229E-03 Markov E=    -397.4622211     t=   342394.8
Qu      86364 E=     -397.4164388488 steps=  449 RMS= 0.85815E-03 Markov E=    -397.4622211     t=   342396.0
Qu      86365 E=     -381.7575037764 steps=  728 RMS= 0.92774E-03 Markov E=    -397.4164388     t=   342398.3
Qu      86366 E=     -395.9587136034 steps=  560 RMS= 0.94170E-03 Markov E=    -397.4164388     t=   342400.0
Qu      86367 E=     -396.6628690972 steps=  668 RMS= 0.92561E-03 Markov E=    -395.9587136     t=   342402.3
Qu      86368 E=     -389.4221771890 steps=  822 RMS= 0.93416E-03 Markov E=    -396.6628691     t=   342405.1
Qu      86369 E=     -391.9796223837 steps=  998 RMS= 0.99044E-03 Markov E=    -396.6628691     t=   342408.6
Qu      86370 E=     -383.5271715304 steps=  722 RMS= 0.92756E-03 Markov E=    -396.6628691     t=   342411.0
Qu      86371 E=     -393.6535506217 steps=  623 RMS= 0.65156E-03 Markov E=    -396.6628691     t=   342413.0
Qu      86372 E=     -385.7483014829 steps=  735 RMS= 0.93444E-03 Markov E=    -396.6628691     t=   342415.4
Qu      86373 E=     -396.6630598539 steps=  363 RMS= 0.81380E-03 Markov E=    -396.6628691     t=   342416.3
Qu      86374 E=     -389.0485881532 steps=  491 RMS= 0.96497E-03 Markov E=    -396.6630599     t=   342417.8
Qu      86375 E=     -394.1208839171 steps=  775 RMS= 0.69300E-03 Markov E=    -396.6630599     t=   342420.5
WARNING - Quench   86376  did not converge
Qu      86376 E=   971338.9467776226 steps=10000 RMS= 0.48061     Markov E=    -396.6630599     t=   342464.8
Qu      86377 E=     -391.0366686216 steps=  816 RMS= 0.94885E-03 Markov E=    -396.6630599     t=   342467.6
WARNING - Quench   86378  did not converge
Qu      86378 E=   912831.9867741825 steps=10000 RMS= 0.46781     Markov E=    -396.6630599     t=   342511.8
Qu      86379 E=     -397.3936050064 steps=  465 RMS= 0.81850E-03 Markov E=    -396.6630599     t=   342513.1
Qu      86380 E=     -398.3023308688 steps=  536 RMS= 0.90639E-03 Markov E=    -397.3936050     t=   342514.8
Qu      86381 E=     -389.7994807606 steps=  844 RMS= 0.71604E-03 Markov E=    -398.3023309     t=   342517.7
Qu      86382 E=     -396.4441297915 steps= 1185 RMS= 0.91367E-03 Markov E=    -398.3023309     t=   342522.2
Qu      86383 E=     -389.6930621487 steps=  593 RMS= 0.97402E-03 Markov E=    -398.3023309     t=   342524.1
Qu      86384 E=     -379.4360108697 steps=  625 RMS= 0.91976E-03 Markov E=    -398.3023309     t=   342526.0
Qu      86385 E=     -398.3091271149 steps=  653 RMS= 0.87216E-03 Markov E=    -398.3023309     t=   342528.1
Qu      86386 E=     -392.9835946294 steps=  740 RMS= 0.82353E-03 Markov E=    -398.3091271     t=   342530.7
Qu      86387 E=     -395.4333869694 steps=  676 RMS= 0.89212E-03 Markov E=    -398.3091271     t=   342532.9
Qu      86388 E=     -387.8840586462 steps= 1042 RMS= 0.93948E-03 Markov E=    -398.3091271     t=   342536.6
Qu      86389 E=     -398.3035374766 steps=  419 RMS= 0.92804E-03 Markov E=    -398.3091271     t=   342537.8
Qu      86390 E=     -396.6630890394 steps=  392 RMS= 0.87145E-03 Markov E=    -398.3035375     t=   342538.8
Qu      86391 E=     -393.1573783240 steps=  517 RMS= 0.96174E-03 Markov E=    -398.3035375     t=   342540.3
Qu      86392 E=     -394.1254593515 steps=  691 RMS= 0.82502E-03 Markov E=    -398.3035375     t=   342542.5
Qu      86393 E=     -390.9572677476 steps=  700 RMS= 0.99059E-03 Markov E=    -394.1254594     t=   342544.8
Qu      86394 E=     -389.9886675396 steps=  729 RMS= 0.64414E-03 Markov E=    -394.1254594     t=   342547.3
Qu      86395 E=     -383.5039847131 steps=  718 RMS= 0.90367E-03 Markov E=    -394.1254594     t=   342549.7
Qu      86396 E=     -385.6620389651 steps=  807 RMS= 0.99299E-03 Markov E=    -394.1254594     t=   342552.4
Qu      86397 E=     -377.7476390811 steps=  503 RMS= 0.97226E-03 Markov E=    -394.1254594     t=   342553.8
Qu      86398 E=     -385.6254970747 steps=  642 RMS= 0.96436E-03 Markov E=    -394.1254594     t=   342555.8
Qu      86399 E=     -395.7268300034 steps=  786 RMS= 0.29216E-03 Markov E=    -394.1254594     t=   342558.5
Qu      86400 E=     -379.2749017348 steps=  836 RMS= 0.93491E-03 Markov E=    -395.7268300     t=   342561.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      86401 E=     -390.9109330785 steps=  832 RMS= 0.98376E-03 Markov E=    -395.7268300     t=   342564.2
Qu      86402 E=     -389.9382657426 steps=  721 RMS= 0.92193E-03 Markov E=    -395.7268300     t=   342566.6
Qu      86403 E=     -393.9471757478 steps= 1425 RMS= 0.89148E-03 Markov E=    -395.7268300     t=   342571.9
Qu      86404 E=     -391.8772720369 steps=  697 RMS= 0.85912E-03 Markov E=    -395.7268300     t=   342574.2
Qu      86405 E=     -394.8212597936 steps=  856 RMS= 0.77816E-03 Markov E=    -395.7268300     t=   342577.1
Qu      86406 E=     -392.4396455543 steps= 1428 RMS= 0.88114E-03 Markov E=    -395.7268300     t=   342582.4
Qu      86407 E=     -380.2567132783 steps=  529 RMS= 0.86545E-03 Markov E=    -392.4396456     t=   342584.0
Qu      86408 E=     -390.2763800409 steps=  574 RMS= 0.84182E-03 Markov E=    -392.4396456     t=   342585.8
Qu      86409 E=     -390.3885666975 steps=  668 RMS= 0.82245E-03 Markov E=    -392.4396456     t=   342587.9
Qu      86410 E=     -389.4976452252 steps=  707 RMS= 0.87999E-03 Markov E=    -390.3885667     t=   342590.3
Qu      86411 E=     -390.3885642193 steps=  528 RMS= 0.89708E-03 Markov E=    -390.3885667     t=   342591.8
Qu      86412 E=     -383.1362102358 steps=  878 RMS= 0.93595E-03 Markov E=    -390.3885642     t=   342594.7
Qu      86413 E=     -383.0144966490 steps=  579 RMS= 0.96279E-03 Markov E=    -390.3885642     t=   342596.4
Qu      86414 E=     -390.2649568165 steps=  415 RMS= 0.76075E-03 Markov E=    -390.3885642     t=   342597.5
Qu      86415 E=     -378.9000529387 steps=  652 RMS= 0.91488E-03 Markov E=    -390.2649568     t=   342599.5
Qu      86416 E=     -382.8922390548 steps=  843 RMS= 0.69091E-03 Markov E=    -390.2649568     t=   342602.3
Qu      86417 E=     -389.3317027769 steps=  491 RMS= 0.93357E-03 Markov E=    -390.2649568     t=   342603.7
Qu      86418 E=     -387.5749307999 steps=  542 RMS= 0.97318E-03 Markov E=    -390.2649568     t=   342605.4
Qu      86419 E=     -387.9753821323 steps=  489 RMS= 0.95619E-03 Markov E=    -390.2649568     t=   342606.7
Qu      86420 E=     -386.6528348794 steps=  470 RMS= 0.94506E-03 Markov E=    -390.2649568     t=   342608.0
Qu      86421 E=     -390.0446786453 steps= 1064 RMS= 0.75516E-03 Markov E=    -390.2649568     t=   342611.9
Qu      86422 E=     -378.8716511795 steps=  625 RMS= 0.90271E-03 Markov E=    -390.0446786     t=   342613.8
Qu      86423 E=     -384.5238742969 steps=  731 RMS= 0.70614E-03 Markov E=    -390.0446786     t=   342616.1
Qu      86424 E=     -387.3375195796 steps= 1077 RMS= 0.83052E-03 Markov E=    -390.0446786     t=   342620.0
Qu      86425 E=     -390.0445932525 steps=  538 RMS= 0.77850E-03 Markov E=    -390.0446786     t=   342621.6
Qu      86426 E=     -387.7327690765 steps=  693 RMS= 0.85314E-03 Markov E=    -390.0445933     t=   342623.9
WARNING - Quench   86427  did not converge
Qu      86427 E=  1020273.6589638750 steps=10000 RMS=  1.5981     Markov E=    -390.0445933     t=   342666.6
Qu      86428 E=     -390.0446586150 steps=  737 RMS= 0.88177E-03 Markov E=    -390.0445933     t=   342669.1
Qu      86429 E=     -390.0446234967 steps=  418 RMS= 0.95523E-03 Markov E=    -390.0446586     t=   342670.2
Qu      86430 E=     -393.7633153914 steps=  694 RMS= 0.89636E-03 Markov E=    -390.0446235     t=   342672.5
Qu      86431 E=     -395.4754678080 steps=  916 RMS= 0.83353E-03 Markov E=    -393.7633154     t=   342675.8
Qu      86432 E=     -395.4754508697 steps=  645 RMS= 0.80117E-03 Markov E=    -395.4754678     t=   342677.9
Qu      86433 E=     -390.3906086857 steps=  520 RMS= 0.83985E-03 Markov E=    -395.4754509     t=   342679.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86434  did not converge
Qu      86434 E=  1697930.7461141600 steps= 5327 RMS= 0.15846E-01 Markov E=    -395.4754509     t=   342702.0
Qu      86435 E=     -395.4754583746 steps=  584 RMS= 0.96051E-03 Markov E=    -395.4754509     t=   342703.9
Qu      86436 E=     -378.7485178569 steps=  503 RMS= 0.91331E-03 Markov E=    -395.4754584     t=   342705.3
Qu      86437 E=     -376.5756556966 steps=  549 RMS= 0.94229E-03 Markov E=    -395.4754584     t=   342706.9
Qu      86438 E=     -377.5269944659 steps=  774 RMS= 0.68963E-03 Markov E=    -395.4754584     t=   342709.4
Qu      86439 E=     -379.3783030392 steps=  627 RMS= 0.62696E-03 Markov E=    -395.4754584     t=   342711.4
Qu      86440 E=     -391.9467171098 steps=  464 RMS= 0.82254E-03 Markov E=    -395.4754584     t=   342712.7
Qu      86441 E=     -395.4754245031 steps=  643 RMS= 0.69623E-03 Markov E=    -395.4754584     t=   342714.7
Qu      86442 E=     -395.4754698354 steps=  736 RMS= 0.82076E-03 Markov E=    -395.4754245     t=   342717.2
Qu      86443 E=     -391.7667776626 steps=  472 RMS= 0.86828E-03 Markov E=    -395.4754698     t=   342718.5
Qu      86444 E=     -395.4754702219 steps=  813 RMS= 0.66288E-03 Markov E=    -395.4754698     t=   342721.4
Qu      86445 E=     -390.2649298315 steps=  497 RMS= 0.98207E-03 Markov E=    -395.4754702     t=   342722.8
Qu      86446 E=     -384.9626967095 steps=  656 RMS= 0.78263E-03 Markov E=    -395.4754702     t=   342724.9
Qu      86447 E=     -384.4054221652 steps=  633 RMS= 0.94312E-03 Markov E=    -395.4754702     t=   342726.9
Qu      86448 E=     -395.4760702039 steps=  464 RMS= 0.99291E-03 Markov E=    -395.4754702     t=   342728.3
Qu      86449 E=     -387.6017680576 steps=  324 RMS= 0.94138E-03 Markov E=    -395.4760702     t=   342729.0
Qu      86450 E=     -400.4942501281 steps=  557 RMS= 0.90880E-03 Markov E=    -395.4760702     t=   342730.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      86451 E=     -390.3639534821 steps=  500 RMS= 0.90023E-03 Markov E=    -400.4942501     t=   342732.2
Qu      86452 E=     -391.9826965694 steps=  694 RMS= 0.83947E-03 Markov E=    -400.4942501     t=   342734.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86453  did not converge
Qu      86453 E=   406330.0996400104 steps= 7470 RMS= 0.56085E-02 Markov E=    -400.4942501     t=   342767.1
Qu      86454 E=     -385.7211546033 steps=  594 RMS= 0.88926E-03 Markov E=    -400.4942501     t=   342768.9
Qu      86455 E=     -393.4100715846 steps=  654 RMS= 0.88588E-03 Markov E=    -400.4942501     t=   342771.0
Qu      86456 E=     -385.2932274622 steps=  533 RMS= 0.70008E-03 Markov E=    -400.4942501     t=   342772.6
Qu      86457 E=     -385.5297617182 steps=  717 RMS= 0.93590E-03 Markov E=    -400.4942501     t=   342774.9
Qu      86458 E=     -391.5922715159 steps=  432 RMS= 0.68236E-03 Markov E=    -400.4942501     t=   342776.1
Qu      86459 E=     -381.8862445892 steps=  879 RMS= 0.96714E-03 Markov E=    -400.4942501     t=   342779.1
Qu      86460 E=     -384.7671643114 steps=  602 RMS= 0.77174E-03 Markov E=    -400.4942501     t=   342781.0
Qu      86461 E=     -387.0920404545 steps=  817 RMS= 0.62341E-03 Markov E=    -400.4942501     t=   342783.8
Qu      86462 E=     -391.3471881676 steps=  681 RMS= 0.77909E-03 Markov E=    -400.4942501     t=   342786.0
Qu      86463 E=     -382.1536968146 steps=  852 RMS= 0.87709E-03 Markov E=    -400.4942501     t=   342788.9
Qu      86464 E=     -390.4599812861 steps=  478 RMS= 0.87983E-03 Markov E=    -400.4942501     t=   342790.3
Qu      86465 E=     -385.2070803404 steps=  503 RMS= 0.94421E-03 Markov E=    -400.4942501     t=   342791.8
Qu      86466 E=     -388.1246437885 steps=  856 RMS= 0.74925E-03 Markov E=    -400.4942501     t=   342794.9
Qu      86467 E=     -392.5636243508 steps=  657 RMS= 0.94614E-03 Markov E=    -400.4942501     t=   342797.0
Qu      86468 E=     -393.1100596080 steps=  520 RMS= 0.89178E-03 Markov E=    -400.4942501     t=   342798.5
Qu      86469 E=     -390.0635762297 steps=  401 RMS= 0.82297E-03 Markov E=    -400.4942501     t=   342799.6
Qu      86470 E=     -387.7254703896 steps=  756 RMS= 0.78347E-03 Markov E=    -400.4942501     t=   342802.0
Qu      86471 E=     -400.4942528734 steps=  428 RMS= 0.87396E-03 Markov E=    -400.4942501     t=   342803.2
Qu      86472 E=     -391.7153767307 steps=  470 RMS= 0.65639E-03 Markov E=    -400.4942529     t=   342804.5
Qu      86473 E=     -384.6111495951 steps=  703 RMS= 0.95166E-03 Markov E=    -400.4942529     t=   342806.8
Qu      86474 E=     -393.5413127484 steps=  477 RMS= 0.78903E-03 Markov E=    -400.4942529     t=   342808.2
Qu      86475 E=     -392.9829440869 steps=  476 RMS= 0.90127E-03 Markov E=    -400.4942529     t=   342809.6
Qu      86476 E=     -394.8360465728 steps=  471 RMS= 0.95556E-03 Markov E=    -400.4942529     t=   342810.9
Qu      86477 E=     -393.4101632041 steps=  655 RMS= 0.96817E-03 Markov E=    -400.4942529     t=   342813.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86478  did not converge
Qu      86478 E=   940739.7940861518 steps= 6784 RMS= 0.69703E-01 Markov E=    -400.4942529     t=   342843.6
Qu      86479 E=     -400.4942401473 steps=  517 RMS= 0.95085E-03 Markov E=    -400.4942529     t=   342845.1
Qu      86480 E=     -376.4318665647 steps=  511 RMS= 0.95935E-03 Markov E=    -400.4942401     t=   342846.6
Qu      86481 E=     -395.0782503348 steps=  866 RMS= 0.83288E-03 Markov E=    -400.4942401     t=   342849.5
Qu      86482 E=     -391.7153492827 steps=  558 RMS= 0.88199E-03 Markov E=    -400.4942401     t=   342851.2
Qu      86483 E=     -381.7409466494 steps=  535 RMS= 0.98176E-03 Markov E=    -400.4942401     t=   342852.7
Qu      86484 E=     -398.7401918395 steps=  446 RMS= 0.90258E-03 Markov E=    -400.4942401     t=   342854.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86485  did not converge
Qu      86485 E=   405980.0894233978 steps= 6823 RMS= 0.41567E-02 Markov E=    -400.4942401     t=   342884.0
Qu      86486 E=     -398.7404249924 steps=  492 RMS= 0.72405E-03 Markov E=    -400.4942401     t=   342885.3
Qu      86487 E=     -392.9222396896 steps=  719 RMS= 0.86798E-03 Markov E=    -400.4942401     t=   342887.6
Qu      86488 E=     -400.4942445927 steps=  747 RMS= 0.95474E-03 Markov E=    -400.4942401     t=   342890.2
Qu      86489 E=     -384.4016857295 steps= 1078 RMS= 0.81077E-03 Markov E=    -400.4942446     t=   342894.2
Qu      86490 E=     -390.0635747854 steps=  378 RMS= 0.96622E-03 Markov E=    -400.4942446     t=   342895.2
WARNING - Quench   86491  did not converge
Qu      86491 E=   406321.6310116063 steps=10000 RMS= 0.64688E-01 Markov E=    -400.4942446     t=   342937.9
Qu      86492 E=     -391.5417424136 steps=  915 RMS= 0.63100E-03 Markov E=    -400.4942446     t=   342941.0
Qu      86493 E=     -395.4761434955 steps=  737 RMS= 0.96756E-03 Markov E=    -400.4942446     t=   342943.5
Qu      86494 E=     -381.6970569422 steps=  766 RMS= 0.92850E-03 Markov E=    -400.4942446     t=   342946.2
Qu      86495 E=     -385.5833763395 steps=  688 RMS= 0.84802E-03 Markov E=    -400.4942446     t=   342948.4
Qu      86496 E=     -400.4948481980 steps=  637 RMS= 0.81238E-03 Markov E=    -400.4942446     t=   342950.5
Qu      86497 E=     -365.9230367122 steps=  700 RMS= 0.84401E-03 Markov E=    -400.4948482     t=   342952.8
Qu      86498 E=     -398.5215077613 steps=  884 RMS= 0.94022E-03 Markov E=    -400.4948482     t=   342955.9
Qu      86499 E=     -401.7443857342 steps=  503 RMS= 0.97814E-03 Markov E=    -400.4948482     t=   342957.4
Qu      86500 E=     -399.1255588212 steps=  482 RMS= 0.97603E-03 Markov E=    -401.7443857     t=   342958.8
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      86501 E=     -392.4059290514 steps=  505 RMS= 0.90916E-03 Markov E=    -401.7443857     t=   342960.3
Qu      86502 E=     -391.3291937868 steps=  525 RMS= 0.81885E-03 Markov E=    -401.7443857     t=   342961.8
WARNING - Quench   86503  did not converge
Qu      86503 E=   973159.0699436328 steps=10000 RMS= 0.10438     Markov E=    -401.7443857     t=   343006.5
Qu      86504 E=     -401.7443577206 steps=  304 RMS= 0.89001E-03 Markov E=    -401.7443857     t=   343007.2
Qu      86505 E=     -395.4328420005 steps=  674 RMS= 0.92690E-03 Markov E=    -401.7443577     t=   343009.4
Qu      86506 E=     -395.7413538768 steps=  722 RMS= 0.88790E-03 Markov E=    -401.7443577     t=   343011.9
Qu      86507 E=     2103.2581414461 steps=  589 RMS= 0.85887E-03 Markov E=    -401.7443577     t=   343013.6
Qu      86508 E=     -400.1195874852 steps=  498 RMS= 0.93268E-03 Markov E=    -401.7443577     t=   343015.1
Qu      86509 E=     -398.3287428188 steps=  667 RMS= 0.69676E-03 Markov E=    -400.1195875     t=   343017.3
Qu      86510 E=     -387.9153548496 steps=  745 RMS= 0.72229E-03 Markov E=    -398.3287428     t=   343019.7
Qu      86511 E=     -397.9840602822 steps=  994 RMS= 0.89989E-03 Markov E=    -398.3287428     t=   343023.3
Qu      86512 E=     -384.1085318699 steps=  784 RMS= 0.97893E-03 Markov E=    -397.9840603     t=   343025.9
Qu      86513 E=     -380.7506123076 steps=  558 RMS= 0.97957E-03 Markov E=    -397.9840603     t=   343027.7
Qu      86514 E=     -388.4553396824 steps=  483 RMS= 0.93037E-03 Markov E=    -397.9840603     t=   343029.1
Qu      86515 E=     -372.0033504972 steps=  589 RMS= 0.89357E-03 Markov E=    -397.9840603     t=   343030.9
Qu      86516 E=     -380.2430525182 steps=  536 RMS= 0.96176E-03 Markov E=    -397.9840603     t=   343032.5
Qu      86517 E=     -388.0963955440 steps=  697 RMS= 0.99036E-03 Markov E=    -397.9840603     t=   343034.9
Qu      86518 E=     -393.3219745114 steps=  733 RMS= 0.84217E-03 Markov E=    -397.9840603     t=   343037.3
Qu      86519 E=     -395.1636300043 steps=  514 RMS= 0.90462E-03 Markov E=    -393.3219745     t=   343038.8
Qu      86520 E=     -394.7060002931 steps=  745 RMS= 0.94985E-03 Markov E=    -395.1636300     t=   343041.4
Qu      86521 E=     -389.6940314823 steps=  632 RMS= 0.99129E-03 Markov E=    -394.7060003     t=   343043.5
Qu      86522 E=     -390.6560672899 steps=  576 RMS= 0.97057E-03 Markov E=    -394.7060003     t=   343045.3
Qu      86523 E=     -394.7031313793 steps=  403 RMS= 0.81630E-03 Markov E=    -390.6560673     t=   343046.3
Qu      86524 E=     -392.7784492255 steps=  660 RMS= 0.96838E-03 Markov E=    -394.7031314     t=   343048.5
Qu      86525 E=     -394.7032638665 steps=  495 RMS= 0.61667E-03 Markov E=    -394.7031314     t=   343050.0
Qu      86526 E=     -388.9856974586 steps=  750 RMS= 0.89529E-03 Markov E=    -394.7032639     t=   343052.4
Qu      86527 E=     -395.0956078150 steps=  461 RMS= 0.94429E-03 Markov E=    -394.7032639     t=   343053.7
Qu      86528 E=     -397.9637721027 steps=  930 RMS= 0.96571E-03 Markov E=    -395.0956078     t=   343056.9
Qu      86529 E=     -400.4448907170 steps=  708 RMS= 0.79093E-03 Markov E=    -397.9637721     t=   343059.3
WARNING - Quench   86530  did not converge
Qu      86530 E=   605361.4206807287 steps=10000 RMS= 0.19146     Markov E=    -400.4448907     t=   343104.6
Qu      86531 E=     -392.2847447527 steps=  762 RMS= 0.95304E-03 Markov E=    -400.4448907     t=   343107.3
Qu      86532 E=     -393.0434801517 steps=  597 RMS= 0.79855E-03 Markov E=    -400.4448907     t=   343109.2
Qu      86533 E=     -399.2814676247 steps=  397 RMS= 0.83933E-03 Markov E=    -400.4448907     t=   343110.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86534  did not converge
Qu      86534 E=   552327.5223006113 steps= 7613 RMS= 0.83497E-02 Markov E=    -400.4448907     t=   343144.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86535  did not converge
Qu      86535 E=     -388.3986151204 steps=  984 RMS= 0.14848E-01 Markov E=    -400.4448907     t=   343148.0
Qu      86536 E=     3274.1093040947 steps=  656 RMS= 0.94130E-03 Markov E=    -400.4448907     t=   343150.2
Qu      86537 E=     -394.5501703416 steps=  662 RMS= 0.92501E-03 Markov E=    -400.4448907     t=   343152.3
Qu      86538 E=     -390.6394544228 steps=  593 RMS= 0.82557E-03 Markov E=    -400.4448907     t=   343154.2
Qu      86539 E=     -396.9251170203 steps=  627 RMS= 0.96419E-03 Markov E=    -400.4448907     t=   343156.2
Qu      86540 E=   161525.7816792611 steps= 6964 RMS= 0.69318E-03 Markov E=    -400.4448907     t=   343187.1
Qu      86541 E=     -396.6758021749 steps=  713 RMS= 0.94117E-03 Markov E=    -400.4448907     t=   343189.5
Qu      86542 E=     -396.3282410727 steps=  842 RMS= 0.91486E-03 Markov E=    -400.4448907     t=   343192.5
Qu      86543 E=     -392.2928869207 steps=  725 RMS= 0.88034E-03 Markov E=    -400.4448907     t=   343195.0
Qu      86544 E=     -371.9023640963 steps=  471 RMS= 0.99385E-03 Markov E=    -400.4448907     t=   343196.4
Qu      86545 E=     -388.4110351310 steps=  502 RMS= 0.97580E-03 Markov E=    -400.4448907     t=   343197.8
Qu      86546 E=     -392.5546621015 steps=  384 RMS= 0.92014E-03 Markov E=    -400.4448907     t=   343198.8
Qu      86547 E=     -393.3399343862 steps=  991 RMS= 0.94198E-03 Markov E=    -400.4448907     t=   343202.3
Qu      86548 E=     -398.8721710360 steps=  386 RMS= 0.95338E-03 Markov E=    -400.4448907     t=   343203.3
Qu      86549 E=     -395.4779720243 steps=  326 RMS= 0.82676E-03 Markov E=    -400.4448907     t=   343204.1
Qu      86550 E=     -400.3698259559 steps=  497 RMS= 0.97507E-03 Markov E=    -400.4448907     t=   343205.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      86551 E=     -400.3698216084 steps=  417 RMS= 0.95552E-03 Markov E=    -400.3698260     t=   343206.8
Qu      86552 E=     -383.7807380461 steps=  659 RMS= 0.87967E-03 Markov E=    -400.3698216     t=   343209.0
Qu      86553 E=     -392.3655580827 steps=  889 RMS= 0.97973E-03 Markov E=    -400.3698216     t=   343211.9
Qu      86554 E=     -398.9661123632 steps=  431 RMS= 0.90075E-03 Markov E=    -400.3698216     t=   343213.1
Qu      86555 E=     -392.4802898941 steps=  582 RMS= 0.89225E-03 Markov E=    -400.3698216     t=   343215.0
Qu      86556 E=     -380.4950087134 steps=  797 RMS= 0.93957E-03 Markov E=    -400.3698216     t=   343217.4
Qu      86557 E=     -375.3960487747 steps=  633 RMS= 0.93748E-03 Markov E=    -400.3698216     t=   343219.5
Qu      86558 E=     -392.4802782072 steps=  673 RMS= 0.93556E-03 Markov E=    -400.3698216     t=   343221.7
Qu      86559 E=     -400.4774184210 steps=  603 RMS= 0.72817E-03 Markov E=    -400.3698216     t=   343223.6
Qu      86560 E=     -384.2194556777 steps=  894 RMS= 0.87636E-03 Markov E=    -400.4774184     t=   343226.8
Qu      86561 E=     -400.3698238950 steps=  485 RMS= 0.94943E-03 Markov E=    -400.4774184     t=   343228.3
Qu      86562 E=     -400.3698047482 steps=  391 RMS= 0.85984E-03 Markov E=    -400.3698239     t=   343229.3
Qu      86563 E=     3262.8342711944 steps=  794 RMS= 0.91182E-03 Markov E=    -400.3698047     t=   343232.1
Qu      86564 E=     -395.7041086431 steps=  759 RMS= 0.77516E-03 Markov E=    -400.3698047     t=   343234.7
Qu      86565 E=     -394.6509638914 steps=  760 RMS= 0.65862E-03 Markov E=    -400.3698047     t=   343237.3
Qu      86566 E=     -400.3698215578 steps=  386 RMS= 0.90880E-03 Markov E=    -400.3698047     t=   343238.3
Qu      86567 E=     -384.4885748074 steps= 1064 RMS= 0.99889E-03 Markov E=    -400.3698216     t=   343242.0
Qu      86568 E=     -386.9067510721 steps=  688 RMS= 0.93108E-03 Markov E=    -400.3698216     t=   343244.2
Qu      86569 E=     -390.8645709987 steps=  649 RMS= 0.80910E-03 Markov E=    -400.3698216     t=   343246.4
Qu      86570 E=     -392.9646201888 steps=  669 RMS= 0.94821E-03 Markov E=    -400.3698216     t=   343248.6
Qu      86571 E=     -391.8795252216 steps=  612 RMS= 0.87696E-03 Markov E=    -400.3698216     t=   343250.6
Qu      86572 E=     -378.6891813171 steps=  846 RMS= 0.93135E-03 Markov E=    -400.3698216     t=   343253.5
Qu      86573 E=     -398.1487559000 steps=  460 RMS= 0.97273E-03 Markov E=    -400.3698216     t=   343254.8
Qu      86574 E=     -379.0861355224 steps=  640 RMS= 0.95597E-03 Markov E=    -400.3698216     t=   343256.9
Qu      86575 E=     -392.4244902664 steps=  686 RMS= 0.78167E-03 Markov E=    -400.3698216     t=   343259.2
Qu      86576 E=     -398.9661204076 steps=  410 RMS= 0.89256E-03 Markov E=    -400.3698216     t=   343260.3
Qu      86577 E=     -394.3801631848 steps= 1112 RMS= 0.67638E-03 Markov E=    -400.3698216     t=   343264.5
Qu      86578 E=     1929.0315229309 steps= 1133 RMS= 0.93762E-03 Markov E=    -400.3698216     t=   343268.9
Qu      86579 E=     -394.6554866426 steps=  512 RMS= 0.80225E-03 Markov E=    -400.3698216     t=   343270.4
Qu      86580 E=     -390.6214846460 steps=  442 RMS= 0.93777E-03 Markov E=    -400.3698216     t=   343271.6
Qu      86581 E=     -398.5568204073 steps=  438 RMS= 0.97061E-03 Markov E=    -400.3698216     t=   343272.9
Qu      86582 E=     -391.1023743174 steps= 1443 RMS= 0.83927E-03 Markov E=    -398.5568204     t=   343278.4
Qu      86583 E=     -398.1148577319 steps=  519 RMS= 0.95825E-03 Markov E=    -398.5568204     t=   343279.9
Qu      86584 E=     -398.1148397438 steps=  431 RMS= 0.86919E-03 Markov E=    -398.1148577     t=   343281.1
Qu      86585 E=     -395.0071024872 steps=  893 RMS= 0.98285E-03 Markov E=    -398.1148397     t=   343284.4
Qu      86586 E=     -393.8718903959 steps=  452 RMS= 0.88932E-03 Markov E=    -398.1148397     t=   343285.6
Qu      86587 E=     -390.4645969761 steps=  461 RMS= 0.93047E-03 Markov E=    -398.1148397     t=   343286.9
Qu      86588 E=     -398.5568727664 steps=  579 RMS= 0.98359E-03 Markov E=    -398.1148397     t=   343288.8
Qu      86589 E=     -398.5868342856 steps=  665 RMS= 0.97664E-03 Markov E=    -398.5568728     t=   343290.9
Qu      86590 E=     -399.8844927871 steps=  462 RMS= 0.93570E-03 Markov E=    -398.5868343     t=   343292.2
Qu      86591 E=     -387.7590901783 steps=  948 RMS= 0.75254E-03 Markov E=    -399.8844928     t=   343295.3
Qu      86592 E=     -399.8844828280 steps=  328 RMS= 0.95842E-03 Markov E=    -399.8844928     t=   343296.1
Qu      86593 E=     -388.9179205806 steps=  628 RMS= 0.89455E-03 Markov E=    -399.8844828     t=   343298.2
Qu      86594 E=     3271.5243960294 steps=  777 RMS= 0.76365E-03 Markov E=    -399.8844828     t=   343300.9
Qu      86595 E=     -386.7968875280 steps=  362 RMS= 0.80596E-03 Markov E=    -399.8844828     t=   343301.8
Qu      86596 E=     -387.3049641736 steps=  508 RMS= 0.74151E-03 Markov E=    -399.8844828     t=   343303.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86597  did not converge
Qu      86597 E=   602793.2612656498 steps= 9224 RMS= 0.16898E-01 Markov E=    -399.8844828     t=   343346.1
Qu      86598 E=     -394.7540045320 steps=  661 RMS= 0.62654E-03 Markov E=    -399.8844828     t=   343348.2
Qu      86599 E=     -391.5619006184 steps=  512 RMS= 0.81569E-03 Markov E=    -399.8844828     t=   343349.8
Qu      86600 E=     -385.2534895171 steps=  588 RMS= 0.93738E-03 Markov E=    -399.8844828     t=   343351.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      86601 E=     -388.7754979143 steps=  435 RMS= 0.91750E-03 Markov E=    -399.8844828     t=   343352.8
Qu      86602 E=     2974.9398134421 steps=  801 RMS= 0.80621E-03 Markov E=    -399.8844828     t=   343355.6
Qu      86603 E=     -394.9458618863 steps=  817 RMS= 0.95825E-03 Markov E=    -399.8844828     t=   343358.3
Qu      86604 E=     -394.2266455242 steps=  815 RMS= 0.99491E-03 Markov E=    -399.8844828     t=   343361.2
Qu      86605 E=     -399.6898761400 steps=  358 RMS= 0.98274E-03 Markov E=    -399.8844828     t=   343362.1
Qu      86606 E=     -397.6449200150 steps=  638 RMS= 0.99386E-03 Markov E=    -399.6898761     t=   343364.2
Qu      86607 E=     -386.8095482556 steps=  744 RMS= 0.90813E-03 Markov E=    -397.6449200     t=   343366.6
Qu      86608 E=     -397.6430006187 steps=  391 RMS= 0.99741E-03 Markov E=    -397.6449200     t=   343367.7
Qu      86609 E=     -398.0350549523 steps=  971 RMS= 0.79570E-03 Markov E=    -397.6430006     t=   343371.2
Qu      86610 E=     -399.4473737240 steps=  435 RMS= 0.98052E-03 Markov E=    -398.0350550     t=   343372.4
Qu      86611 E=     -372.2942352109 steps=  516 RMS= 0.66226E-03 Markov E=    -399.4473737     t=   343373.8
Qu      86612 E=     -397.1957711942 steps=  487 RMS= 0.89121E-03 Markov E=    -399.4473737     t=   343375.2
Qu      86613 E=     -383.9361764438 steps=  877 RMS= 0.96831E-03 Markov E=    -399.4473737     t=   343378.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86614  did not converge
Qu      86614 E=   604867.5345994302 steps= 4600 RMS= 0.82214E-02 Markov E=    -399.4473737     t=   343398.7
Qu      86615 E=     -399.4474858244 steps=  359 RMS= 0.97717E-03 Markov E=    -399.4473737     t=   343399.6
Qu      86616 E=     -397.9107112762 steps=  599 RMS= 0.93801E-03 Markov E=    -399.4474858     t=   343401.5
Qu      86617 E=     -384.5033098634 steps=  622 RMS= 0.97192E-03 Markov E=    -397.9107113     t=   343403.4
Qu      86618 E=     -395.8041780875 steps=  338 RMS= 0.95812E-03 Markov E=    -397.9107113     t=   343404.2
Qu      86619 E=     -384.8527122538 steps=  553 RMS= 0.95784E-03 Markov E=    -397.9107113     t=   343405.9
Qu      86620 E=     -385.7802301434 steps=  450 RMS= 0.84718E-03 Markov E=    -397.9107113     t=   343407.1
Qu      86621 E=     -397.9107373103 steps=  604 RMS= 0.97882E-03 Markov E=    -397.9107113     t=   343408.9
Qu      86622 E=     -390.1862127866 steps=  781 RMS= 0.78373E-03 Markov E=    -397.9107373     t=   343411.6
Qu      86623 E=     -391.7683982002 steps=  884 RMS= 0.65230E-03 Markov E=    -397.9107373     t=   343414.4
Qu      86624 E=     -397.9107342643 steps=  592 RMS= 0.73634E-03 Markov E=    -397.9107373     t=   343416.3
Qu      86625 E=     -392.1246988601 steps=  738 RMS= 0.90256E-03 Markov E=    -397.9107343     t=   343418.7
Qu      86626 E=     1672.4271581968 steps= 1207 RMS= 0.81564E-03 Markov E=    -397.9107343     t=   343423.3
Qu      86627 E=     -397.1981225218 steps=  373 RMS= 0.97691E-03 Markov E=    -397.9107343     t=   343424.3
Qu      86628 E=     -397.3683915761 steps= 1072 RMS= 0.93095E-03 Markov E=    -397.9107343     t=   343428.1
Qu      86629 E=     -397.3683930094 steps=  536 RMS= 0.87917E-03 Markov E=    -397.3683916     t=   343429.7
Qu      86630 E=     -399.0538325818 steps=  509 RMS= 0.97457E-03 Markov E=    -397.3683930     t=   343431.2
Qu      86631 E=     -399.0537899739 steps=  593 RMS= 0.99343E-03 Markov E=    -399.0538326     t=   343433.0
Qu      86632 E=     -399.0538479643 steps=  459 RMS= 0.93542E-03 Markov E=    -399.0537900     t=   343434.3
Qu      86633 E=     -397.3683270058 steps=  518 RMS= 0.95998E-03 Markov E=    -399.0538480     t=   343435.8
Qu      86634 E=     -396.8069937209 steps=  457 RMS= 0.91824E-03 Markov E=    -399.0538480     t=   343437.1
Qu      86635 E=     -399.0538388548 steps=  473 RMS= 0.84195E-03 Markov E=    -399.0538480     t=   343438.5
Qu      86636 E=     -399.0582991300 steps=  558 RMS= 0.97421E-03 Markov E=    -399.0538389     t=   343440.2
Qu      86637 E=     -389.8638374202 steps=  610 RMS= 0.94428E-03 Markov E=    -399.0582991     t=   343442.1
Qu      86638 E=     -392.3729712070 steps=  798 RMS= 0.88089E-03 Markov E=    -399.0582991     t=   343444.9
Qu      86639 E=     2100.8892799227 steps=  612 RMS= 0.96327E-03 Markov E=    -399.0582991     t=   343446.8
Qu      86640 E=     -397.3683864164 steps=  457 RMS= 0.87916E-03 Markov E=    -399.0582991     t=   343448.1
Qu      86641 E=     -398.3234862653 steps=  565 RMS= 0.73833E-03 Markov E=    -399.0582991     t=   343449.8
Qu      86642 E=     1198.1314165910 steps=  902 RMS= 0.98509E-03 Markov E=    -398.3234863     t=   343453.0
Qu      86643 E=     -398.3230840549 steps=  421 RMS= 0.69469E-03 Markov E=    -398.3234863     t=   343454.1
Qu      86644 E=     -398.3231763534 steps=  585 RMS= 0.85387E-03 Markov E=    -398.3230841     t=   343455.9
Qu      86645 E=     -398.3231724671 steps=  486 RMS= 0.97365E-03 Markov E=    -398.3231764     t=   343457.3
Qu      86646 E=     -399.9047235785 steps=  676 RMS= 0.93551E-03 Markov E=    -398.3231725     t=   343459.5
Qu      86647 E=     -390.9612384700 steps=  517 RMS= 0.94210E-03 Markov E=    -399.9047236     t=   343461.1
Qu      86648 E=     -393.4515184843 steps=  742 RMS= 0.92480E-03 Markov E=    -399.9047236     t=   343463.5
Qu      86649 E=     -399.9050325770 steps=  645 RMS= 0.99957E-03 Markov E=    -399.9047236     t=   343465.5
WARNING - Quench   86650  did not converge
Qu      86650 E=  5097816.4040953820 steps=10000 RMS=  95.674     Markov E=    -399.9050326     t=   343509.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      86651 E=     -389.3620242474 steps=  901 RMS= 0.71739E-03 Markov E=    -399.9050326     t=   343512.9
Qu      86652 E=     -399.8228515558 steps=  674 RMS= 0.95732E-03 Markov E=    -399.9050326     t=   343515.1
Qu      86653 E=     -395.1932117545 steps=  695 RMS= 0.74460E-03 Markov E=    -399.8228516     t=   343517.4
Qu      86654 E=     -399.8040281861 steps=  303 RMS= 0.83939E-03 Markov E=    -399.8228516     t=   343518.1
Qu      86655 E=     -399.8039787838 steps=  469 RMS= 0.97894E-03 Markov E=    -399.8040282     t=   343519.5
Qu      86656 E=     -392.0137558253 steps=  696 RMS= 0.89326E-03 Markov E=    -399.8039788     t=   343521.7
Qu      86657 E=     -393.2019474859 steps=  665 RMS= 0.87390E-03 Markov E=    -399.8039788     t=   343523.9
Qu      86658 E=     -391.9795477102 steps=  715 RMS= 0.56215E-03 Markov E=    -399.8039788     t=   343526.2
Qu      86659 E=     -399.8041359846 steps=  618 RMS= 0.98445E-03 Markov E=    -399.8039788     t=   343528.1
Qu      86660 E=     -399.8040590819 steps=  430 RMS= 0.90268E-03 Markov E=    -399.8041360     t=   343529.3
Qu      86661 E=     3318.1649261353 steps=  698 RMS= 0.84037E-03 Markov E=    -399.8040591     t=   343531.6
Qu      86662 E=     -399.8471069657 steps=  619 RMS= 0.85901E-03 Markov E=    -399.8040591     t=   343533.5
Qu      86663 E=     -402.8418732020 steps=  578 RMS= 0.96491E-03 Markov E=    -399.8471070     t=   343535.3
Qu      86664 E=     -398.2590781674 steps=  939 RMS= 0.95788E-03 Markov E=    -402.8418732     t=   343538.7
Qu      86665 E=     -400.9644920848 steps=  515 RMS= 0.85737E-03 Markov E=    -402.8418732     t=   343540.3
Qu      86666 E=     -400.9644700926 steps=  385 RMS= 0.96114E-03 Markov E=    -402.8418732     t=   343541.3
Qu      86667 E=     -400.5873624878 steps=  471 RMS= 0.89293E-03 Markov E=    -400.9644701     t=   343542.6
Qu      86668 E=     -399.6940162878 steps=  765 RMS= 0.67554E-03 Markov E=    -400.5873625     t=   343545.2
Qu      86669 E=     -399.6940548590 steps=  469 RMS= 0.92123E-03 Markov E=    -399.6940163     t=   343546.5
Qu      86670 E=     -391.7826288809 steps=  577 RMS= 0.96928E-03 Markov E=    -399.6940549     t=   343548.2
Qu      86671 E=     -398.2553461239 steps=  559 RMS= 0.88275E-03 Markov E=    -399.6940549     t=   343549.9
Qu      86672 E=     -399.6940325773 steps=  511 RMS= 0.86243E-03 Markov E=    -399.6940549     t=   343551.4
Qu      86673 E=     -399.6940617509 steps=  449 RMS= 0.95290E-03 Markov E=    -399.6940326     t=   343552.7
Qu      86674 E=     -399.6940470256 steps=  506 RMS= 0.80023E-03 Markov E=    -399.6940618     t=   343554.1
Qu      86675 E=     -398.8679799140 steps=  778 RMS= 0.74568E-03 Markov E=    -399.6940470     t=   343556.8
Qu      86676 E=     -395.2794832365 steps=  628 RMS= 0.99933E-03 Markov E=    -399.6940470     t=   343558.9
Qu      86677 E=     -392.1603092613 steps=  524 RMS= 0.80917E-03 Markov E=    -399.6940470     t=   343560.3
Qu      86678 E=     -397.9903454890 steps=  642 RMS= 0.80369E-03 Markov E=    -399.6940470     t=   343562.4
Qu      86679 E=     -397.9901338247 steps=  397 RMS= 0.78043E-03 Markov E=    -397.9903455     t=   343563.4
Qu      86680 E=     -391.9370661910 steps=  548 RMS= 0.95375E-03 Markov E=    -397.9901338     t=   343565.0
Qu      86681 E=     -399.7508984109 steps=  627 RMS= 0.78249E-03 Markov E=    -397.9901338     t=   343567.0
Qu      86682 E=     -393.2751339680 steps=  762 RMS= 0.94725E-03 Markov E=    -399.7508984     t=   343569.5
Qu      86683 E=     -398.6609426425 steps=  591 RMS= 0.72734E-03 Markov E=    -399.7508984     t=   343571.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86684  did not converge
Qu      86684 E=     -392.0373816716 steps=  984 RMS= 0.16595E-02 Markov E=    -399.7508984     t=   343575.0
Qu      86685 E=     -387.1986027422 steps=  787 RMS= 0.54684E-03 Markov E=    -399.7508984     t=   343577.6
Qu      86686 E=     -399.7508934084 steps=  443 RMS= 0.96287E-03 Markov E=    -399.7508984     t=   343578.8
Qu      86687 E=     -399.7508803318 steps=  620 RMS= 0.94580E-03 Markov E=    -399.7508934     t=   343580.7
Qu      86688 E=     -392.1602924425 steps=  848 RMS= 0.84892E-03 Markov E=    -399.7508803     t=   343583.6
Qu      86689 E=     -399.7508666914 steps=  479 RMS= 0.99110E-03 Markov E=    -399.7508803     t=   343584.9
Qu      86690 E=     -399.7508551873 steps=  448 RMS= 0.90022E-03 Markov E=    -399.7508667     t=   343586.2
Qu      86691 E=     -390.1232561649 steps=  511 RMS= 0.99281E-03 Markov E=    -399.7508552     t=   343587.6
Qu      86692 E=     -393.4160010306 steps=  548 RMS= 0.97164E-03 Markov E=    -399.7508552     t=   343589.1
Qu      86693 E=     -387.0816427359 steps=  741 RMS= 0.99205E-03 Markov E=    -399.7508552     t=   343592.0
Qu      86694 E=     -397.9903313591 steps=  589 RMS= 0.91462E-03 Markov E=    -399.7508552     t=   343593.9
Qu      86695 E=     -399.7508659623 steps=  549 RMS= 0.94696E-03 Markov E=    -399.7508552     t=   343595.6
Qu      86696 E=     -387.9615293753 steps=  990 RMS= 0.71909E-03 Markov E=    -399.7508660     t=   343599.0
Qu      86697 E=     -378.6239258207 steps=  618 RMS= 0.81439E-03 Markov E=    -399.7508660     t=   343600.9
Qu      86698 E=     -390.1232851569 steps=  585 RMS= 0.95171E-03 Markov E=    -399.7508660     t=   343602.6
Qu      86699 E=     -399.7509109172 steps=  583 RMS= 0.95876E-03 Markov E=    -399.7508660     t=   343604.4
Qu      86700 E=     -385.9779323046 steps=  673 RMS= 0.84304E-03 Markov E=    -399.7509109     t=   343606.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      86701 E=     -396.1153153823 steps=  512 RMS= 0.98955E-03 Markov E=    -399.7509109     t=   343608.1
Qu      86702 E=     -396.2501491032 steps=  651 RMS= 0.87578E-03 Markov E=    -399.7509109     t=   343610.2
Qu      86703 E=     -394.4113600037 steps=  484 RMS= 0.84975E-03 Markov E=    -399.7509109     t=   343611.5
WARNING - Quench   86704  did not converge
Qu      86704 E=  1014891.5851608170 steps=10000 RMS=  1.4301     Markov E=    -399.7509109     t=   343657.1
Qu      86705 E=     -391.9373726975 steps=  851 RMS= 0.58597E-03 Markov E=    -399.7509109     t=   343660.0
Qu      86706 E=     -391.9373710330 steps=  959 RMS= 0.90454E-03 Markov E=    -399.7509109     t=   343663.3
Qu      86707 E=     -390.3231365729 steps=  751 RMS= 0.94712E-03 Markov E=    -399.7509109     t=   343665.8
Qu      86708 E=     -388.8346672950 steps=  879 RMS= 0.93706E-03 Markov E=    -399.7509109     t=   343668.8
Qu      86709 E=     -399.7508486430 steps=  334 RMS= 0.86832E-03 Markov E=    -399.7509109     t=   343669.6
Qu      86710 E=     -399.7508577228 steps=  402 RMS= 0.88935E-03 Markov E=    -399.7508486     t=   343670.7
Qu      86711 E=     -398.5384790040 steps=  541 RMS= 0.98706E-03 Markov E=    -399.7508577     t=   343672.3
Qu      86712 E=     -400.1492566468 steps=  490 RMS= 0.90800E-03 Markov E=    -398.5384790     t=   343673.7
Qu      86713 E=     -400.1492374524 steps=  448 RMS= 0.79757E-03 Markov E=    -400.1492566     t=   343675.0
Qu      86714 E=     -400.1492410586 steps=  462 RMS= 0.92090E-03 Markov E=    -400.1492375     t=   343676.3
Qu      86715 E=     -385.9201082071 steps=  933 RMS= 0.80783E-03 Markov E=    -400.1492411     t=   343679.4
Qu      86716 E=     -400.1491810912 steps=  418 RMS= 0.92637E-03 Markov E=    -400.1492411     t=   343680.5
Qu      86717 E=     -400.1492523754 steps=  455 RMS= 0.64836E-03 Markov E=    -400.1491811     t=   343681.8
Qu      86718 E=     -396.9029411077 steps=  682 RMS= 0.72153E-03 Markov E=    -400.1492524     t=   343684.1
Qu      86719 E=     -400.3413676917 steps=  492 RMS= 0.96433E-03 Markov E=    -400.1492524     t=   343685.5
Qu      86720 E=     -394.5130624031 steps=  764 RMS= 0.69208E-03 Markov E=    -400.3413677     t=   343688.0
Qu      86721 E=     -398.7550880104 steps=  532 RMS= 0.80535E-03 Markov E=    -400.3413677     t=   343689.6
Qu      86722 E=     -399.8361980750 steps=  476 RMS= 0.94111E-03 Markov E=    -400.3413677     t=   343691.0
Qu      86723 E=     -399.6684209299 steps=  766 RMS= 0.81038E-03 Markov E=    -399.8361981     t=   343693.6
Qu      86724 E=     -399.8362124326 steps=  743 RMS= 0.68913E-03 Markov E=    -399.6684209     t=   343696.1
Qu      86725 E=     -393.6302256511 steps=  568 RMS= 0.92079E-03 Markov E=    -399.8362124     t=   343697.9
Qu      86726 E=     -371.3633480195 steps=  881 RMS= 0.98793E-03 Markov E=    -399.8362124     t=   343701.0
Qu      86727 E=     -398.1838266837 steps=  549 RMS= 0.91494E-03 Markov E=    -399.8362124     t=   343702.7
Qu      86728 E=     -398.1838624802 steps= 1096 RMS= 0.93768E-03 Markov E=    -399.8362124     t=   343706.9
Qu      86729 E=     -400.3407143133 steps=  630 RMS= 0.93174E-03 Markov E=    -398.1838625     t=   343708.9
Qu      86730 E=     -400.3406953412 steps=  437 RMS= 0.89218E-03 Markov E=    -400.3407143     t=   343710.2
Qu      86731 E=     -391.8582046683 steps=  538 RMS= 0.84364E-03 Markov E=    -400.3406953     t=   343711.7
Qu      86732 E=     -386.2632618146 steps=  978 RMS= 0.59030E-03 Markov E=    -400.3406953     t=   343715.3
Qu      86733 E=     -383.3696353950 steps=  667 RMS= 0.91438E-03 Markov E=    -400.3406953     t=   343717.3
Qu      86734 E=     -400.1492538865 steps=  461 RMS= 0.90810E-03 Markov E=    -400.3406953     t=   343718.6
Qu      86735 E=     -391.4301020216 steps=  527 RMS= 0.98353E-03 Markov E=    -400.1492539     t=   343720.2
Qu      86736 E=     -400.1538457666 steps=  486 RMS= 0.88458E-03 Markov E=    -400.1492539     t=   343721.6
Qu      86737 E=     -400.1537689794 steps=  410 RMS= 0.89684E-03 Markov E=    -400.1538458     t=   343722.8
Qu      86738 E=     -397.8961400565 steps=  667 RMS= 0.99299E-03 Markov E=    -400.1537690     t=   343724.9
Qu      86739 E=     -400.1537656155 steps=  454 RMS= 0.68626E-03 Markov E=    -400.1537690     t=   343726.2
Qu      86740 E=     -398.5384795589 steps=  405 RMS= 0.97772E-03 Markov E=    -400.1537656     t=   343727.3
Qu      86741 E=     -400.1492531948 steps=  402 RMS= 0.91022E-03 Markov E=    -400.1537656     t=   343728.4
Qu      86742 E=     -391.8418796825 steps=  680 RMS= 0.93236E-03 Markov E=    -400.1492532     t=   343730.6
Qu      86743 E=     -400.1492687432 steps=  635 RMS= 0.96799E-03 Markov E=    -400.1492532     t=   343732.7
Qu      86744 E=     -397.6612377810 steps=  699 RMS= 0.85152E-03 Markov E=    -400.1492687     t=   343735.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86745  did not converge
Qu      86745 E=  1064096.4199850000 steps=  139 RMS=  341.23     Markov E=    -397.6612378     t=   343736.0
Qu      86746 E=     -395.9423130617 steps=  659 RMS= 0.98368E-03 Markov E=    -397.6612378     t=   343738.1
Qu      86747 E=     -395.5293155256 steps=  677 RMS= 0.81221E-03 Markov E=    -395.9423131     t=   343740.3
Qu      86748 E=     -392.4816053171 steps=  731 RMS= 0.92314E-03 Markov E=    -395.5293155     t=   343742.7
Qu      86749 E=     -388.6449534701 steps=  436 RMS= 0.86275E-03 Markov E=    -395.5293155     t=   343743.9
Qu      86750 E=     -397.5396715638 steps=  479 RMS= 0.79247E-03 Markov E=    -395.5293155     t=   343745.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86751  did not converge
Qu      86751 E=  7058177.1939751850 steps= 4931 RMS= 0.16976     Markov E=    -397.5396716     t=   343766.9
Qu      86752 E=     -396.3823590457 steps=  585 RMS= 0.89098E-03 Markov E=    -397.5396716     t=   343768.8
Qu      86753 E=     -395.6343532485 steps=  638 RMS= 0.71318E-03 Markov E=    -397.5396716     t=   343770.9
Qu      86754 E=     -392.9621054863 steps=  758 RMS= 0.92785E-03 Markov E=    -395.6343532     t=   343773.3
Qu      86755 E=     -393.5976292785 steps=  769 RMS= 0.98732E-03 Markov E=    -395.6343532     t=   343775.9
Qu      86756 E=     -395.6342531426 steps=  453 RMS= 0.94327E-03 Markov E=    -395.6343532     t=   343777.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86757  did not converge
Qu      86757 E=   996461.1748147436 steps= 9057 RMS= 0.38509E-01 Markov E=    -395.6342531     t=   343817.8
Qu      86758 E=     -397.2032704414 steps=  531 RMS= 0.80643E-03 Markov E=    -395.6342531     t=   343819.4
Qu      86759 E=     -397.0292026950 steps=  734 RMS= 0.82847E-03 Markov E=    -397.2032704     t=   343821.9
Qu      86760 E=     -396.9152542067 steps=  802 RMS= 0.64722E-03 Markov E=    -397.0292027     t=   343824.5
Qu      86761 E=     -397.2032113041 steps=  511 RMS= 0.95837E-03 Markov E=    -396.9152542     t=   343826.1
Qu      86762 E=     -395.3344687672 steps= 1270 RMS= 0.87615E-03 Markov E=    -397.2032113     t=   343830.7
Qu      86763 E=     -397.1874794610 steps=  417 RMS= 0.88543E-03 Markov E=    -397.2032113     t=   343831.8
Qu      86764 E=     -397.2405127234 steps=  577 RMS= 0.84399E-03 Markov E=    -397.1874795     t=   343833.6
Qu      86765 E=     -397.2031870335 steps=  350 RMS= 0.93548E-03 Markov E=    -397.2405127     t=   343834.5
Qu      86766 E=     -397.2299334519 steps=  911 RMS= 0.93977E-03 Markov E=    -397.2031870     t=   343837.7
Qu      86767 E=     -395.7301170596 steps=  515 RMS= 0.85646E-03 Markov E=    -397.2299335     t=   343839.3
Qu      86768 E=     -375.3873983802 steps=  797 RMS= 0.77483E-03 Markov E=    -397.2299335     t=   343841.8
Qu      86769 E=     -389.2695517826 steps=  779 RMS= 0.89383E-03 Markov E=    -397.2299335     t=   343844.5
Qu      86770 E=     -388.3578850426 steps=  664 RMS= 0.98328E-03 Markov E=    -397.2299335     t=   343846.5
Qu      86771 E=     -395.6346414016 steps=  618 RMS= 0.95201E-03 Markov E=    -397.2299335     t=   343848.5
Qu      86772 E=     -387.7066088240 steps=  949 RMS= 0.96011E-03 Markov E=    -397.2299335     t=   343851.7
Qu      86773 E=     -397.1874414149 steps=  473 RMS= 0.97118E-03 Markov E=    -397.2299335     t=   343853.1
Qu      86774 E=     -397.2100716127 steps=  445 RMS= 0.94783E-03 Markov E=    -397.1874414     t=   343854.3
Qu      86775 E=     -394.3448058472 steps=  867 RMS= 0.98634E-03 Markov E=    -397.2100716     t=   343857.3
Qu      86776 E=     -397.1876313571 steps=  548 RMS= 0.87039E-03 Markov E=    -397.2100716     t=   343859.0
Qu      86777 E=     -397.2032871839 steps=  585 RMS= 0.75175E-03 Markov E=    -397.1876314     t=   343860.9
Qu      86778 E=     -391.2376627939 steps=  563 RMS= 0.86464E-03 Markov E=    -397.2032872     t=   343862.6
Qu      86779 E=     -397.0489218427 steps=  569 RMS= 0.95088E-03 Markov E=    -397.2032872     t=   343864.4
Qu      86780 E=     -378.0891717550 steps=  491 RMS= 0.92906E-03 Markov E=    -397.0489218     t=   343865.9
Qu      86781 E=     -396.8296172684 steps=  800 RMS= 0.93945E-03 Markov E=    -397.0489218     t=   343868.7
Qu      86782 E=     -398.7694494801 steps=  738 RMS= 0.70609E-03 Markov E=    -396.8296173     t=   343871.2
Qu      86783 E=     -385.0797852614 steps=  717 RMS= 0.76425E-03 Markov E=    -398.7694495     t=   343873.6
Qu      86784 E=     -391.4131057234 steps=  686 RMS= 0.99334E-03 Markov E=    -398.7694495     t=   343875.9
Qu      86785 E=     3283.1028926016 steps= 1148 RMS= 0.97468E-03 Markov E=    -398.7694495     t=   343880.1
Qu      86786 E=     -378.3868802698 steps=  509 RMS= 0.88437E-03 Markov E=    -398.7694495     t=   343881.6
Qu      86787 E=     -396.8098574832 steps=  725 RMS= 0.55567E-03 Markov E=    -398.7694495     t=   343884.0
Qu      86788 E=     -396.8098391656 steps=  630 RMS= 0.80620E-03 Markov E=    -396.8098575     t=   343886.1
Qu      86789 E=     -396.8097872704 steps=  496 RMS= 0.86457E-03 Markov E=    -396.8098392     t=   343887.5
Qu      86790 E=     -396.8098299523 steps=  456 RMS= 0.91335E-03 Markov E=    -396.8097873     t=   343888.7
Qu      86791 E=     -396.7168577919 steps=  509 RMS= 0.72241E-03 Markov E=    -396.8098300     t=   343890.2
Qu      86792 E=     -399.9751238965 steps=  412 RMS= 0.62919E-03 Markov E=    -396.7168578     t=   343891.4
Qu      86793 E=     -395.7301330835 steps=  657 RMS= 0.92828E-03 Markov E=    -399.9751239     t=   343893.5
Qu      86794 E=     -399.9754478530 steps=  687 RMS= 0.94590E-03 Markov E=    -399.9751239     t=   343895.8
Qu      86795 E=     -385.7130108217 steps=  945 RMS= 0.91888E-03 Markov E=    -399.9754479     t=   343899.2
Qu      86796 E=     -394.7943088739 steps=  481 RMS= 0.83858E-03 Markov E=    -399.9754479     t=   343900.6
Qu      86797 E=     -396.8296144098 steps=  690 RMS= 0.81053E-03 Markov E=    -399.9754479     t=   343902.9
Qu      86798 E=     -399.9751338233 steps=  496 RMS= 0.98142E-03 Markov E=    -399.9754479     t=   343904.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86799  did not converge
Qu      86799 E=   388965.1870314840 steps= 9627 RMS= 0.15331E-01 Markov E=    -399.9751338     t=   343947.5
Qu      86800 E=     -398.7152132427 steps=  476 RMS= 0.96912E-03 Markov E=    -399.9751338     t=   343948.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      86801 E=     -399.0304813108 steps=  735 RMS= 0.97867E-03 Markov E=    -399.9751338     t=   343951.4
Qu      86802 E=     -393.2800677001 steps=  494 RMS= 0.83446E-03 Markov E=    -399.9751338     t=   343952.9
Qu      86803 E=     -378.9932559497 steps=  701 RMS= 0.99946E-03 Markov E=    -399.9751338     t=   343955.1
Qu      86804 E=     -400.4063048282 steps=  545 RMS= 0.88955E-03 Markov E=    -399.9751338     t=   343956.8
Qu      86805 E=     -399.7981976452 steps=  640 RMS= 0.92127E-03 Markov E=    -400.4063048     t=   343959.0
Qu      86806 E=     -395.1513286123 steps=  959 RMS= 0.84206E-03 Markov E=    -399.7981976     t=   343962.4
Qu      86807 E=     -381.5667982670 steps=  813 RMS= 0.97212E-03 Markov E=    -399.7981976     t=   343965.0
Qu      86808 E=     -387.5030892020 steps=  692 RMS= 0.97979E-03 Markov E=    -399.7981976     t=   343967.4
Qu      86809 E=     -392.6184961868 steps=  789 RMS= 0.99116E-03 Markov E=    -399.7981976     t=   343970.1
Qu      86810 E=     -383.2382896438 steps=  702 RMS= 0.82300E-03 Markov E=    -399.7981976     t=   343972.5
Qu      86811 E=     -400.6532035107 steps=  452 RMS= 0.98531E-03 Markov E=    -399.7981976     t=   343973.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86812  did not converge
Qu      86812 E=     -396.5617083355 steps=  986 RMS= 0.18206E-01 Markov E=    -400.6532035     t=   343977.5
WARNING - Quench   86813  did not converge
Qu      86813 E=   402418.3973317957 steps=10000 RMS=  3.3194     Markov E=    -400.6532035     t=   344020.6
Qu      86814 E=     -396.9347576009 steps=  932 RMS= 0.60267E-03 Markov E=    -400.6532035     t=   344023.9
Qu      86815 E=     -392.8942740034 steps=  667 RMS= 0.99666E-03 Markov E=    -400.6532035     t=   344026.0
Qu      86816 E=     -379.7671502677 steps=  515 RMS= 0.92952E-03 Markov E=    -400.6532035     t=   344027.6
Qu      86817 E=     -400.6532008126 steps=  518 RMS= 0.94615E-03 Markov E=    -400.6532035     t=   344029.3
Qu      86818 E=     -395.9777505303 steps=  935 RMS= 0.86335E-03 Markov E=    -400.6532008     t=   344032.6
Qu      86819 E=     -394.8268724967 steps=  725 RMS= 0.90347E-03 Markov E=    -400.6532008     t=   344035.0
Qu      86820 E=     -398.0841029452 steps=  600 RMS= 0.82595E-03 Markov E=    -400.6532008     t=   344037.0
Qu      86821 E=     -396.6992445039 steps=  723 RMS= 0.62036E-03 Markov E=    -400.6532008     t=   344039.4
Qu      86822 E=     -384.6017521289 steps=  761 RMS= 0.71342E-03 Markov E=    -400.6532008     t=   344042.0
Qu      86823 E=     -396.0260912391 steps=  944 RMS= 0.85770E-03 Markov E=    -400.6532008     t=   344045.2
Qu      86824 E=     -400.2359277562 steps=  886 RMS= 0.76563E-03 Markov E=    -400.6532008     t=   344048.5
Qu      86825 E=     -380.6075762457 steps=  766 RMS= 0.84061E-03 Markov E=    -400.6532008     t=   344051.1
Qu      86826 E=     -398.0840694268 steps=  444 RMS= 0.96745E-03 Markov E=    -400.6532008     t=   344052.4
Qu      86827 E=     -400.6532118269 steps=  610 RMS= 0.77214E-03 Markov E=    -400.6532008     t=   344054.4
Qu      86828 E=     -398.4869043307 steps=  465 RMS= 0.99408E-03 Markov E=    -400.6532118     t=   344055.7
Qu      86829 E=     -391.8900065113 steps=  758 RMS= 0.99752E-03 Markov E=    -400.6532118     t=   344058.3
Qu      86830 E=     -393.5108292045 steps=  667 RMS= 0.95616E-03 Markov E=    -400.6532118     t=   344060.6
Qu      86831 E=     -393.2344279362 steps=  550 RMS= 0.77548E-03 Markov E=    -400.6532118     t=   344062.3
Qu      86832 E=     -396.6864728519 steps=  555 RMS= 0.98337E-03 Markov E=    -400.6532118     t=   344064.1
Qu      86833 E=     -382.2702976286 steps=  981 RMS= 0.71507E-03 Markov E=    -400.6532118     t=   344067.6
Qu      86834 E=     -397.4076565740 steps=  540 RMS= 0.95188E-03 Markov E=    -400.6532118     t=   344069.3
Qu      86835 E=     -399.2127335390 steps=  453 RMS= 0.77482E-03 Markov E=    -400.6532118     t=   344070.6
Qu      86836 E=     -396.5773109680 steps=  783 RMS= 0.73242E-03 Markov E=    -399.2127335     t=   344073.3
Qu      86837 E=     -399.2127218635 steps=  357 RMS= 0.97207E-03 Markov E=    -399.2127335     t=   344074.3
WARNING - Quench   86838  did not converge
Qu      86838 E=  1621387.2365782550 steps=10000 RMS= 0.20149     Markov E=    -399.2127219     t=   344118.2
Qu      86839 E=     -393.8200901106 steps=  775 RMS= 0.77123E-03 Markov E=    -399.2127219     t=   344120.8
Qu      86840 E=     -392.3968342902 steps=  625 RMS= 0.99260E-03 Markov E=    -399.2127219     t=   344122.8
Qu      86841 E=     -398.1956212177 steps=  463 RMS= 0.64141E-03 Markov E=    -399.2127219     t=   344124.2
Qu      86842 E=     -398.1955778742 steps=  407 RMS= 0.99838E-03 Markov E=    -398.1956212     t=   344125.3
WARNING - Quench   86843  did not converge
Qu      86843 E=   974030.1461372424 steps=10000 RMS= 0.27174     Markov E=    -398.1955779     t=   344168.5
Qu      86844 E=     -398.8244841505 steps=  542 RMS= 0.86596E-03 Markov E=    -398.1955779     t=   344170.1
Qu      86845 E=     -399.2976453049 steps= 1134 RMS= 0.92991E-03 Markov E=    -398.8244842     t=   344174.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86846  did not converge
Qu      86846 E=     -399.1636441890 steps=  984 RMS= 0.18515     Markov E=    -399.2976453     t=   344178.0
Qu      86847 E=     -366.6702462787 steps=  718 RMS= 0.86086E-03 Markov E=    -399.1636442     t=   344180.5
Qu      86848 E=     -398.0869836975 steps=  580 RMS= 0.68883E-03 Markov E=    -399.1636442     t=   344182.3
Qu      86849 E=     -389.0924387564 steps=  895 RMS= 0.88280E-03 Markov E=    -398.0869837     t=   344185.4
Qu      86850 E=     -391.1981352002 steps=  668 RMS= 0.79709E-03 Markov E=    -398.0869837     t=   344187.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      86851 E=     -391.3473235184 steps=  736 RMS= 0.92548E-03 Markov E=    -398.0869837     t=   344190.0
Qu      86852 E=     -394.7323500896 steps=  612 RMS= 0.70614E-03 Markov E=    -398.0869837     t=   344192.0
Qu      86853 E=     -390.0970167580 steps=  721 RMS= 0.70543E-03 Markov E=    -398.0869837     t=   344194.3
Qu      86854 E=     -397.7008930719 steps=  504 RMS= 0.87816E-03 Markov E=    -398.0869837     t=   344195.9
Qu      86855 E=     -394.5804019962 steps=  575 RMS= 0.91345E-03 Markov E=    -397.7008931     t=   344197.6
Qu      86856 E=     -397.8946698465 steps=  815 RMS= 0.78620E-03 Markov E=    -397.7008931     t=   344200.4
Qu      86857 E=     -394.3708609761 steps=  726 RMS= 0.94688E-03 Markov E=    -397.8946698     t=   344202.8
Qu      86858 E=     -394.1276919764 steps=  666 RMS= 0.77368E-03 Markov E=    -397.8946698     t=   344205.0
Qu      86859 E=     -387.9080959860 steps=  805 RMS= 0.95254E-03 Markov E=    -397.8946698     t=   344207.8
Qu      86860 E=     -389.0797507679 steps=  524 RMS= 0.97622E-03 Markov E=    -397.8946698     t=   344209.3
Qu      86861 E=     -397.6748488428 steps=  601 RMS= 0.89058E-03 Markov E=    -397.8946698     t=   344211.2
Qu      86862 E=     -394.3854451210 steps=  616 RMS= 0.97619E-03 Markov E=    -397.6748488     t=   344213.2
WARNING - Quench   86863  did not converge
Qu      86863 E=  1010556.4478312670 steps=10000 RMS= 0.59914     Markov E=    -397.6748488     t=   344257.7
Qu      86864 E=     -392.6168653992 steps=  712 RMS= 0.86542E-03 Markov E=    -397.6748488     t=   344259.9
Qu      86865 E=     -397.1157014299 steps=  891 RMS= 0.84521E-03 Markov E=    -397.6748488     t=   344263.1
Qu      86866 E=     -390.0228246531 steps=  472 RMS= 0.98621E-03 Markov E=    -397.6748488     t=   344264.5
Qu      86867 E=     -389.3139619219 steps=  516 RMS= 0.94258E-03 Markov E=    -397.6748488     t=   344266.0
Qu      86868 E=     -389.7384698004 steps=  495 RMS= 0.93639E-03 Markov E=    -397.6748488     t=   344267.5
Qu      86869 E=     -387.8015074697 steps=  641 RMS= 0.83959E-03 Markov E=    -397.6748488     t=   344269.6
Qu      86870 E=     -398.0869601780 steps=  412 RMS= 0.87780E-03 Markov E=    -397.6748488     t=   344270.7
Qu      86871 E=     -399.7381807668 steps=  587 RMS= 0.83936E-03 Markov E=    -398.0869602     t=   344272.6
Qu      86872 E=     -394.7576263912 steps=  672 RMS= 0.79230E-03 Markov E=    -399.7381808     t=   344274.9
Qu      86873 E=     -385.8555863035 steps=  669 RMS= 0.87001E-03 Markov E=    -399.7381808     t=   344277.2
Qu      86874 E=     -399.7371256918 steps=  301 RMS= 0.90408E-03 Markov E=    -399.7381808     t=   344277.9
Qu      86875 E=     -399.7371457990 steps=  435 RMS= 0.91395E-03 Markov E=    -399.7371257     t=   344279.1
Qu      86876 E=     -397.0112282362 steps=  744 RMS= 0.93119E-03 Markov E=    -399.7371458     t=   344281.6
Qu      86877 E=     -393.9046909213 steps=  432 RMS= 0.92862E-03 Markov E=    -397.0112282     t=   344282.8
Qu      86878 E=     -397.0112084481 steps=  533 RMS= 0.89015E-03 Markov E=    -397.0112282     t=   344284.4
Qu      86879 E=     -397.0112339057 steps=  394 RMS= 0.78978E-03 Markov E=    -397.0112084     t=   344285.4
Qu      86880 E=     -386.4745366557 steps=  638 RMS= 0.96825E-03 Markov E=    -397.0112339     t=   344287.5
Qu      86881 E=     -396.6410395908 steps=  577 RMS= 0.97053E-03 Markov E=    -397.0112339     t=   344289.3
Qu      86882 E=     -396.6410197369 steps=  789 RMS= 0.97409E-03 Markov E=    -396.6410396     t=   344292.0
Qu      86883 E=     -394.4151398612 steps=  768 RMS= 0.85785E-03 Markov E=    -396.6410197     t=   344294.7
Qu      86884 E=     -394.2744255392 steps=  550 RMS= 0.86615E-03 Markov E=    -394.4151399     t=   344296.3
Qu      86885 E=     -394.9118734559 steps=  538 RMS= 0.98897E-03 Markov E=    -394.2744255     t=   344297.9
Qu      86886 E=     -394.9119211108 steps=  407 RMS= 0.84967E-03 Markov E=    -394.9118735     t=   344299.0
Qu      86887 E=     -393.6973340898 steps=  809 RMS= 0.92148E-03 Markov E=    -394.9119211     t=   344301.7
Qu      86888 E=     -393.3080953761 steps=  491 RMS= 0.62255E-03 Markov E=    -394.9119211     t=   344303.1
Qu      86889 E=     -394.9114534112 steps=  503 RMS= 0.99942E-03 Markov E=    -394.9119211     t=   344304.6
Qu      86890 E=     -394.9118716652 steps=  533 RMS= 0.85294E-03 Markov E=    -394.9114534     t=   344306.2
Qu      86891 E=     -389.8185518302 steps=  717 RMS= 0.73088E-03 Markov E=    -394.9118717     t=   344308.6
Qu      86892 E=     -386.2873781104 steps=  638 RMS= 0.99441E-03 Markov E=    -394.9118717     t=   344310.6
Qu      86893 E=     2942.9968529417 steps=  724 RMS= 0.99951E-03 Markov E=    -394.9118717     t=   344313.1
Qu      86894 E=     -394.9115117116 steps=  470 RMS= 0.98939E-03 Markov E=    -394.9118717     t=   344314.5
Qu      86895 E=     -392.9340619244 steps=  766 RMS= 0.96616E-03 Markov E=    -394.9115117     t=   344317.1
Qu      86896 E=     -393.7339067856 steps=  908 RMS= 0.89216E-03 Markov E=    -394.9115117     t=   344320.2
Qu      86897 E=     -385.6436172859 steps=  509 RMS= 0.99547E-03 Markov E=    -393.7339068     t=   344321.7
Qu      86898 E=     -393.6275749527 steps=  473 RMS= 0.76045E-03 Markov E=    -393.7339068     t=   344323.1
Qu      86899 E=     -393.6595435383 steps=  655 RMS= 0.89627E-03 Markov E=    -393.7339068     t=   344325.1
Qu      86900 E=     -387.4266711871 steps=  511 RMS= 0.93630E-03 Markov E=    -393.6595435     t=   344326.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      86901 E=     -393.0729156066 steps=  734 RMS= 0.78061E-03 Markov E=    -393.6595435     t=   344329.1
Qu      86902 E=     -387.1408634797 steps=  476 RMS= 0.91122E-03 Markov E=    -393.0729156     t=   344330.5
Qu      86903 E=     -389.7013792159 steps=  427 RMS= 0.82720E-03 Markov E=    -393.0729156     t=   344331.6
Qu      86904 E=     -382.7283569756 steps=  942 RMS= 0.93939E-03 Markov E=    -389.7013792     t=   344334.7
Qu      86905 E=     -390.3157035628 steps=  763 RMS= 0.74592E-03 Markov E=    -389.7013792     t=   344337.3
Qu      86906 E=     -390.3043962127 steps=  571 RMS= 0.95573E-03 Markov E=    -390.3157036     t=   344339.1
Qu      86907 E=     2982.7973772569 steps=  614 RMS= 0.96772E-03 Markov E=    -390.3043962     t=   344341.1
Qu      86908 E=     -389.2139837511 steps=  744 RMS= 0.82972E-03 Markov E=    -390.3043962     t=   344343.6
Qu      86909 E=     -389.2140467829 steps=  648 RMS= 0.96217E-03 Markov E=    -389.2139838     t=   344345.7
Qu      86910 E=     -382.7651837861 steps=  516 RMS= 0.94898E-03 Markov E=    -389.2140468     t=   344347.2
Qu      86911 E=     -377.2938483728 steps=  738 RMS= 0.97413E-03 Markov E=    -389.2140468     t=   344349.7
Qu      86912 E=     3324.2384649185 steps=  871 RMS= 0.77203E-03 Markov E=    -389.2140468     t=   344352.8
Qu      86913 E=     -391.5048884348 steps=  736 RMS= 0.85844E-03 Markov E=    -389.2140468     t=   344355.3
Qu      86914 E=     -390.0162687918 steps=  395 RMS= 0.89077E-03 Markov E=    -391.5048884     t=   344356.3
Qu      86915 E=     3283.6337725685 steps=  727 RMS= 0.93281E-03 Markov E=    -390.0162688     t=   344358.8
Qu      86916 E=     -390.3610257480 steps=  695 RMS= 0.83478E-03 Markov E=    -390.0162688     t=   344361.1
Qu      86917 E=     -398.4025429343 steps=  632 RMS= 0.99847E-03 Markov E=    -390.3610257     t=   344363.2
Qu      86918 E=     -393.2492754913 steps=  898 RMS= 0.90083E-03 Markov E=    -398.4025429     t=   344366.4
Qu      86919 E=     -395.6751297069 steps=  521 RMS= 0.91780E-03 Markov E=    -398.4025429     t=   344368.0
Qu      86920 E=     -377.7212682111 steps=  910 RMS= 0.72335E-03 Markov E=    -398.4025429     t=   344371.0
Qu      86921 E=     -391.8494010604 steps=  518 RMS= 0.85208E-03 Markov E=    -398.4025429     t=   344372.6
Qu      86922 E=     -391.3193004516 steps= 1339 RMS= 0.94961E-03 Markov E=    -398.4025429     t=   344377.7
Qu      86923 E=     -378.8814025799 steps=  465 RMS= 0.82775E-03 Markov E=    -398.4025429     t=   344379.1
Qu      86924 E=     -393.0899986900 steps=  551 RMS= 0.96317E-03 Markov E=    -398.4025429     t=   344380.8
Qu      86925 E=     -398.1878417843 steps=  596 RMS= 0.89692E-03 Markov E=    -398.4025429     t=   344382.7
Qu      86926 E=     -397.6511375304 steps=  403 RMS= 0.92736E-03 Markov E=    -398.1878418     t=   344383.8
Qu      86927 E=     -396.9927205497 steps=  454 RMS= 0.70238E-03 Markov E=    -397.6511375     t=   344385.2
Qu      86928 E=     -397.4840850545 steps=  590 RMS= 0.93392E-03 Markov E=    -396.9927205     t=   344387.0
Qu      86929 E=     -391.6903373947 steps=  489 RMS= 0.76528E-03 Markov E=    -397.4840851     t=   344388.5
Qu      86930 E=     -391.6852794612 steps=  585 RMS= 0.76883E-03 Markov E=    -397.4840851     t=   344390.3
Qu      86931 E=     -393.7983205406 steps=  569 RMS= 0.88364E-03 Markov E=    -397.4840851     t=   344392.1
Qu      86932 E=     -398.9602660808 steps=  354 RMS= 0.79628E-03 Markov E=    -397.4840851     t=   344393.0
Qu      86933 E=     -387.8116222436 steps=  635 RMS= 0.99130E-03 Markov E=    -398.9602661     t=   344395.1
Qu      86934 E=     -387.4336293677 steps=  782 RMS= 0.94886E-03 Markov E=    -398.9602661     t=   344397.9
Qu      86935 E=     -394.8869909735 steps=  506 RMS= 0.91853E-03 Markov E=    -398.9602661     t=   344399.4
Qu      86936 E=     -398.9602760891 steps=  453 RMS= 0.85219E-03 Markov E=    -398.9602661     t=   344400.7
Qu      86937 E=     -398.9602785355 steps=  514 RMS= 0.94634E-03 Markov E=    -398.9602761     t=   344402.3
Qu      86938 E=     -398.9631622511 steps=  540 RMS= 0.94508E-03 Markov E=    -398.9602785     t=   344404.0
Qu      86939 E=     -394.6424855967 steps=  734 RMS= 0.97403E-03 Markov E=    -398.9631623     t=   344406.5
Qu      86940 E=     -373.3618622691 steps=  891 RMS= 0.70158E-03 Markov E=    -398.9631623     t=   344409.5
Qu      86941 E=     -398.9602529418 steps=  390 RMS= 0.89558E-03 Markov E=    -398.9631623     t=   344410.6
Qu      86942 E=     -394.7334725115 steps=  637 RMS= 0.77812E-03 Markov E=    -398.9602529     t=   344412.7
Qu      86943 E=     -390.9356233214 steps=  421 RMS= 0.94194E-03 Markov E=    -398.9602529     t=   344413.8
Qu      86944 E=     -387.5204632794 steps=  732 RMS= 0.87074E-03 Markov E=    -398.9602529     t=   344416.4
Qu      86945 E=     -398.1454262085 steps=  902 RMS= 0.98300E-03 Markov E=    -398.9602529     t=   344419.6
Qu      86946 E=     -372.7835424310 steps= 1389 RMS= 0.90492E-03 Markov E=    -398.9602529     t=   344424.9
Qu      86947 E=     -398.7616991902 steps=  742 RMS= 0.97775E-03 Markov E=    -398.9602529     t=   344427.5
Qu      86948 E=     -386.0694336602 steps=  651 RMS= 0.75528E-03 Markov E=    -398.7616992     t=   344429.6
Qu      86949 E=     -384.4744810179 steps=  568 RMS= 0.92638E-03 Markov E=    -398.7616992     t=   344431.3
Qu      86950 E=     -390.5236602913 steps=  582 RMS= 0.93244E-03 Markov E=    -398.7616992     t=   344433.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      86951 E=     -382.0911915642 steps=  596 RMS= 0.90822E-03 Markov E=    -398.7616992     t=   344434.9
Qu      86952 E=     -392.1168112329 steps=  608 RMS= 0.93610E-03 Markov E=    -398.7616992     t=   344436.9
Qu      86953 E=     -398.7616990283 steps=  472 RMS= 0.97352E-03 Markov E=    -398.7616992     t=   344438.3
Qu      86954 E=     -396.3212448035 steps=  453 RMS= 0.75291E-03 Markov E=    -398.7616990     t=   344439.6
Qu      86955 E=     -387.3685531071 steps=  503 RMS= 0.61920E-03 Markov E=    -398.7616990     t=   344441.0
Qu      86956 E=     3329.1427308161 steps=  747 RMS= 0.70785E-03 Markov E=    -398.7616990     t=   344443.6
Qu      86957 E=     -395.5379287473 steps=  841 RMS= 0.86881E-03 Markov E=    -398.7616990     t=   344446.6
Qu      86958 E=     -390.5649718022 steps=  785 RMS= 0.94855E-03 Markov E=    -398.7616990     t=   344449.2
Qu      86959 E=     -388.6122906554 steps=  601 RMS= 0.90957E-03 Markov E=    -398.7616990     t=   344451.2
Qu      86960 E=     -388.5840161216 steps=  595 RMS= 0.86952E-03 Markov E=    -398.7616990     t=   344453.0
Qu      86961 E=     -383.0724531383 steps=  774 RMS= 0.92206E-03 Markov E=    -398.7616990     t=   344455.7
Qu      86962 E=     -398.0319268965 steps=  389 RMS= 0.99242E-03 Markov E=    -398.7616990     t=   344456.7
Qu      86963 E=     -398.7616969855 steps=  499 RMS= 0.99152E-03 Markov E=    -398.0319269     t=   344458.2
Qu      86964 E=     -384.2844255713 steps=  669 RMS= 0.74396E-03 Markov E=    -398.7616970     t=   344460.4
Qu      86965 E=     -386.3882702255 steps=  598 RMS= 0.97183E-03 Markov E=    -398.7616970     t=   344462.3
Qu      86966 E=     -394.7016676990 steps=  458 RMS= 0.88444E-03 Markov E=    -398.7616970     t=   344463.7
Qu      86967 E=     -390.2233588550 steps=  719 RMS= 0.98291E-03 Markov E=    -398.7616970     t=   344466.1
Qu      86968 E=     -399.5986056709 steps=  593 RMS= 0.82840E-03 Markov E=    -398.7616970     t=   344468.0
Qu      86969 E=     -381.6382817540 steps=  599 RMS= 0.96703E-03 Markov E=    -399.5986057     t=   344469.8
WARNING - Quench   86970  did not converge
Qu      86970 E=   942883.7511277216 steps=10000 RMS=  1.2639     Markov E=    -399.5986057     t=   344512.2
Qu      86971 E=     -384.4249999911 steps=  624 RMS= 0.86305E-03 Markov E=    -399.5986057     t=   344514.2
Qu      86972 E=     -397.7406357827 steps=  590 RMS= 0.81476E-03 Markov E=    -399.5986057     t=   344516.1
Qu      86973 E=     -393.4300535203 steps=  712 RMS= 0.84202E-03 Markov E=    -399.5986057     t=   344518.5
Qu      86974 E=     2975.1047795458 steps=  758 RMS= 0.98691E-03 Markov E=    -399.5986057     t=   344521.1
Qu      86975 E=     -391.5651594113 steps=  711 RMS= 0.82742E-03 Markov E=    -399.5986057     t=   344523.5
Qu      86976 E=     -394.2563760548 steps=  678 RMS= 0.86368E-03 Markov E=    -399.5986057     t=   344525.8
Qu      86977 E=     -388.4081053002 steps=  720 RMS= 0.95534E-03 Markov E=    -399.5986057     t=   344528.1
Qu      86978 E=     -388.8008032202 steps=  651 RMS= 0.98649E-03 Markov E=    -399.5986057     t=   344530.2
Qu      86979 E=     -390.4505705049 steps=  504 RMS= 0.93199E-03 Markov E=    -399.5986057     t=   344531.7
Qu      86980 E=     -385.9934757633 steps=  744 RMS= 0.70388E-03 Markov E=    -399.5986057     t=   344534.2
Qu      86981 E=     -399.5797774204 steps=  492 RMS= 0.92898E-03 Markov E=    -399.5986057     t=   344535.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   86982  did not converge
Qu      86982 E=   415045.1280293562 steps= 8518 RMS= 0.35983E-02 Markov E=    -399.5797774     t=   344574.0
Qu      86983 E=     -376.8785069060 steps=  761 RMS= 0.79070E-03 Markov E=    -399.5797774     t=   344576.6
Qu      86984 E=     -392.2463905019 steps=  623 RMS= 0.84286E-03 Markov E=    -399.5797774     t=   344578.6
Qu      86985 E=     -387.9582587172 steps=  719 RMS= 0.91117E-03 Markov E=    -399.5797774     t=   344581.1
Qu      86986 E=     -389.3582810397 steps=  813 RMS= 0.88144E-03 Markov E=    -399.5797774     t=   344583.9
Qu      86987 E=     -380.7712127630 steps=  618 RMS= 0.71174E-03 Markov E=    -399.5797774     t=   344585.9
Qu      86988 E=     -398.9659349090 steps=  688 RMS= 0.96541E-03 Markov E=    -399.5797774     t=   344588.2
Qu      86989 E=     -385.9934297278 steps=  648 RMS= 0.96919E-03 Markov E=    -399.5797774     t=   344590.3
Qu      86990 E=     -374.5904508208 steps=  911 RMS= 0.89244E-03 Markov E=    -399.5797774     t=   344593.4
Qu      86991 E=     -397.7041440649 steps=  811 RMS= 0.89607E-03 Markov E=    -399.5797774     t=   344596.2
Qu      86992 E=     -399.6556889070 steps=  373 RMS= 0.96194E-03 Markov E=    -399.5797774     t=   344597.2
Qu      86993 E=     -388.7884881630 steps=  774 RMS= 0.83061E-03 Markov E=    -399.6556889     t=   344599.9
Qu      86994 E=     -381.0702618513 steps=  532 RMS= 0.90172E-03 Markov E=    -399.6556889     t=   344601.5
Qu      86995 E=     -387.1895137835 steps=  509 RMS= 0.95119E-03 Markov E=    -399.6556889     t=   344603.0
Qu      86996 E=     -396.2604991270 steps=  450 RMS= 0.71605E-03 Markov E=    -399.6556889     t=   344604.3
Qu      86997 E=     -387.3557903935 steps=  723 RMS= 0.82368E-03 Markov E=    -399.6556889     t=   344606.7
Qu      86998 E=     -397.0509669356 steps=  499 RMS= 0.98123E-03 Markov E=    -399.6556889     t=   344608.2
Qu      86999 E=     -391.0924977079 steps=  765 RMS= 0.94622E-03 Markov E=    -399.6556889     t=   344610.8
Qu      87000 E=     -399.6556864646 steps=  727 RMS= 0.78924E-03 Markov E=    -399.6556889     t=   344613.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      87001 E=     -399.1127345015 steps=  773 RMS= 0.91938E-03 Markov E=    -399.6556865     t=   344616.1
Qu      87002 E=     -398.9367522546 steps=  393 RMS= 0.79212E-03 Markov E=    -399.1127345     t=   344617.1
Qu      87003 E=     -375.1797600816 steps=  910 RMS= 0.70964E-03 Markov E=    -398.9367523     t=   344620.3
Qu      87004 E=     -386.7455677232 steps=  523 RMS= 0.82878E-03 Markov E=    -398.9367523     t=   344621.9
Qu      87005 E=     -400.1063284065 steps=  608 RMS= 0.93205E-03 Markov E=    -398.9367523     t=   344623.8
Qu      87006 E=     -396.0694697522 steps=  773 RMS= 0.90825E-03 Markov E=    -400.1063284     t=   344626.6
Qu      87007 E=     -400.1063342356 steps=  413 RMS= 0.74760E-03 Markov E=    -400.1063284     t=   344627.7
Qu      87008 E=     -386.8221158030 steps=  625 RMS= 0.93827E-03 Markov E=    -400.1063342     t=   344629.7
Qu      87009 E=     -398.9542516876 steps=  859 RMS= 0.69883E-03 Markov E=    -400.1063342     t=   344632.8
Qu      87010 E=     -400.1072623267 steps=  551 RMS= 0.86531E-03 Markov E=    -400.1063342     t=   344634.6
Qu      87011 E=     -398.2976355604 steps=  515 RMS= 0.95713E-03 Markov E=    -400.1072623     t=   344636.1
Qu      87012 E=     -398.2973037019 steps=  496 RMS= 0.96081E-03 Markov E=    -400.1072623     t=   344637.6
Qu      87013 E=     -399.5802339952 steps=  459 RMS= 0.95412E-03 Markov E=    -400.1072623     t=   344638.9
Qu      87014 E=     -392.0721243608 steps=  528 RMS= 0.82360E-03 Markov E=    -399.5802340     t=   344640.6
Qu      87015 E=     -382.7065287055 steps=  608 RMS= 0.83395E-03 Markov E=    -399.5802340     t=   344642.5
Qu      87016 E=     -386.9024387471 steps=  405 RMS= 0.89903E-03 Markov E=    -399.5802340     t=   344643.5
Qu      87017 E=     -400.8455711387 steps=  789 RMS= 0.83949E-03 Markov E=    -399.5802340     t=   344646.1
Qu      87018 E=     -399.2648061074 steps=  402 RMS= 0.84850E-03 Markov E=    -400.8455711     t=   344647.3
Qu      87019 E=     -399.2660567193 steps=  456 RMS= 0.73147E-03 Markov E=    -399.2648061     t=   344648.6
Qu      87020 E=     -375.2419233137 steps=  751 RMS= 0.82430E-03 Markov E=    -399.2660567     t=   344651.1
Qu      87021 E=     -399.3440316943 steps=  479 RMS= 0.74530E-03 Markov E=    -399.2660567     t=   344652.5
Qu      87022 E=     -397.0826811942 steps=  422 RMS= 0.69820E-03 Markov E=    -399.3440317     t=   344653.7
Qu      87023 E=     -399.6492109724 steps=  505 RMS= 0.89387E-03 Markov E=    -399.3440317     t=   344655.2
Qu      87024 E=     -394.6453319994 steps=  575 RMS= 0.95875E-03 Markov E=    -399.6492110     t=   344657.0
Qu      87025 E=   147642.3170261513 steps= 4517 RMS= 0.93589E-03 Markov E=    -399.6492110     t=   344676.7
Qu      87026 E=     -396.0765190236 steps=  346 RMS= 0.94490E-03 Markov E=    -399.6492110     t=   344677.6
Qu      87027 E=     -369.4576731348 steps= 1233 RMS= 0.82585E-03 Markov E=    -399.6492110     t=   344682.2
Qu      87028 E=     -393.0233116972 steps=  440 RMS= 0.75185E-03 Markov E=    -399.6492110     t=   344683.5
Qu      87029 E=     -392.6138930932 steps=  832 RMS= 0.86090E-03 Markov E=    -399.6492110     t=   344686.3
Qu      87030 E=     1555.3413423619 steps=  520 RMS= 0.96783E-03 Markov E=    -399.6492110     t=   344687.9
Qu      87031 E=     -387.4739067939 steps= 1016 RMS= 0.77828E-03 Markov E=    -399.6492110     t=   344691.6
Qu      87032 E=     -396.4418506216 steps=  661 RMS= 0.71310E-03 Markov E=    -399.6492110     t=   344693.8
Qu      87033 E=     -399.6324741200 steps=  717 RMS= 0.98683E-03 Markov E=    -399.6492110     t=   344696.3
Qu      87034 E=     -387.2140392049 steps=  693 RMS= 0.91783E-03 Markov E=    -399.6324741     t=   344698.6
Qu      87035 E=     -388.1180238476 steps=  979 RMS= 0.97441E-03 Markov E=    -399.6324741     t=   344702.2
Qu      87036 E=     -383.2109268644 steps=  464 RMS= 0.88167E-03 Markov E=    -399.6324741     t=   344703.5
Qu      87037 E=     -381.1279996638 steps=  705 RMS= 0.97785E-03 Markov E=    -399.6324741     t=   344705.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87038  did not converge
Qu      87038 E=   558134.2739016524 steps= 4851 RMS= 0.82111E-02 Markov E=    -399.6324741     t=   344727.5
Qu      87039 E=     -398.7259989917 steps=  475 RMS= 0.80297E-03 Markov E=    -399.6324741     t=   344728.9
Qu      87040 E=     2981.4353876781 steps=  798 RMS= 0.94428E-03 Markov E=    -398.7259990     t=   344731.6
Qu      87041 E=     -382.8467846689 steps=  437 RMS= 0.99776E-03 Markov E=    -398.7259990     t=   344732.9
Qu      87042 E=     -398.3521847389 steps=  512 RMS= 0.99538E-03 Markov E=    -398.7259990     t=   344734.5
Qu      87043 E=     -388.2191200557 steps=  572 RMS= 0.90494E-03 Markov E=    -398.7259990     t=   344736.2
Qu      87044 E=     -387.7974580564 steps=  825 RMS= 0.67158E-03 Markov E=    -398.7259990     t=   344739.1
Qu      87045 E=     -383.5586404109 steps=  580 RMS= 0.93038E-03 Markov E=    -398.7259990     t=   344741.0
Qu      87046 E=     -395.2036299421 steps=  667 RMS= 0.84341E-03 Markov E=    -398.7259990     t=   344743.3
Qu      87047 E=     -384.3331316486 steps=  843 RMS= 0.80725E-03 Markov E=    -398.7259990     t=   344746.0
Qu      87048 E=     -382.7051358907 steps=  676 RMS= 0.98190E-03 Markov E=    -398.7259990     t=   344748.2
Qu      87049 E=     -398.7260103919 steps=  632 RMS= 0.92546E-03 Markov E=    -398.7259990     t=   344750.3
Qu      87050 E=     -393.6255163055 steps=  464 RMS= 0.71850E-03 Markov E=    -398.7260104     t=   344751.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      87051 E=     -395.3162324754 steps=  655 RMS= 0.99835E-03 Markov E=    -398.7260104     t=   344753.8
Qu      87052 E=     -397.1779451724 steps=  530 RMS= 0.98415E-03 Markov E=    -398.7260104     t=   344755.5
Qu      87053 E=     -393.5443756564 steps=  455 RMS= 0.99170E-03 Markov E=    -397.1779452     t=   344756.8
Qu      87054 E=     -393.2161902668 steps=  652 RMS= 0.93551E-03 Markov E=    -397.1779452     t=   344759.0
Qu      87055 E=     -393.0234278374 steps=  545 RMS= 0.91702E-03 Markov E=    -397.1779452     t=   344760.7
Qu      87056 E=     -385.2066486720 steps=  505 RMS= 0.96225E-03 Markov E=    -397.1779452     t=   344762.2
Qu      87057 E=     -400.6740850292 steps=  484 RMS= 0.71039E-03 Markov E=    -397.1779452     t=   344763.6
Qu      87058 E=     -396.7505773418 steps=  462 RMS= 0.90329E-03 Markov E=    -400.6740850     t=   344764.9
Qu      87059 E=     -390.6035687440 steps=  691 RMS= 0.94146E-03 Markov E=    -400.6740850     t=   344767.2
Qu      87060 E=     -396.3454000814 steps=  709 RMS= 0.66223E-03 Markov E=    -400.6740850     t=   344769.6
Qu      87061 E=     -398.8256966794 steps=  856 RMS= 0.63898E-03 Markov E=    -400.6740850     t=   344772.7
Qu      87062 E=     -395.9387442072 steps=  836 RMS= 0.68528E-03 Markov E=    -398.8256967     t=   344775.6
Qu      87063 E=     -390.3759937914 steps=  733 RMS= 0.97992E-03 Markov E=    -398.8256967     t=   344778.0
Qu      87064 E=     -392.5702174036 steps=  821 RMS= 0.83805E-03 Markov E=    -398.8256967     t=   344780.8
Qu      87065 E=     -394.7364997324 steps=  857 RMS= 0.67743E-03 Markov E=    -398.8256967     t=   344783.7
Qu      87066 E=     -391.9543959743 steps=  721 RMS= 0.79497E-03 Markov E=    -398.8256967     t=   344786.1
Qu      87067 E=     -395.9666416056 steps=  447 RMS= 0.90351E-03 Markov E=    -398.8256967     t=   344787.3
Qu      87068 E=     -395.6450275868 steps=  642 RMS= 0.98758E-03 Markov E=    -398.8256967     t=   344789.4
Qu      87069 E=     -373.1582881350 steps=  959 RMS= 0.89205E-03 Markov E=    -398.8256967     t=   344792.9
Qu      87070 E=     -382.5238026746 steps=  790 RMS= 0.97709E-03 Markov E=    -398.8256967     t=   344795.7
Qu      87071 E=     -394.0235208199 steps=  723 RMS= 0.94743E-03 Markov E=    -398.8256967     t=   344798.1
Qu      87072 E=     -397.5929112990 steps=  643 RMS= 0.97588E-03 Markov E=    -398.8256967     t=   344800.3
WARNING - Quench   87073  did not converge
Qu      87073 E=   388750.4636224541 steps=10000 RMS=  3.0809     Markov E=    -397.5929113     t=   344841.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87074  did not converge
Qu      87074 E=   702419.4262376411 steps= 8232 RMS= 0.19863E-01 Markov E=    -397.5929113     t=   344878.5
Qu      87075 E=     -395.0231786598 steps=  325 RMS= 0.98819E-03 Markov E=    -397.5929113     t=   344879.3
Qu      87076 E=     -392.2916174440 steps=  662 RMS= 0.83087E-03 Markov E=    -397.5929113     t=   344881.6
Qu      87077 E=     -396.2837656540 steps=  485 RMS= 0.91525E-03 Markov E=    -397.5929113     t=   344883.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87078  did not converge
Qu      87078 E=     -392.5702270066 steps=  987 RMS= 0.99563E-02 Markov E=    -396.2837657     t=   344886.6
Qu      87079 E=     -389.4635247099 steps=  718 RMS= 0.97480E-03 Markov E=    -396.2837657     t=   344889.1
Qu      87080 E=     -396.2837805265 steps=  381 RMS= 0.66237E-03 Markov E=    -396.2837657     t=   344890.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87081  did not converge
Qu      87081 E=   403329.1840091498 steps= 6975 RMS= 0.72719E-02 Markov E=    -396.2837805     t=   344921.1
Qu      87082 E=     -392.3117228775 steps=  564 RMS= 0.81553E-03 Markov E=    -396.2837805     t=   344922.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87083  did not converge
Qu      87083 E=   968366.0162776603 steps= 8372 RMS= 0.12812E-01 Markov E=    -396.2837805     t=   344959.1
Qu      87084 E=     -397.8299957144 steps=  545 RMS= 0.96067E-03 Markov E=    -396.2837805     t=   344960.8
Qu      87085 E=     -393.0045065189 steps=  442 RMS= 0.99529E-03 Markov E=    -397.8299957     t=   344962.0
Qu      87086 E=     -396.2837791859 steps=  500 RMS= 0.83662E-03 Markov E=    -397.8299957     t=   344963.5
Qu      87087 E=     -399.7293811383 steps=  478 RMS= 0.91060E-03 Markov E=    -397.8299957     t=   344965.0
Qu      87088 E=     -398.7148052513 steps=  662 RMS= 0.88446E-03 Markov E=    -399.7293811     t=   344967.2
Qu      87089 E=     -395.0086763125 steps=  459 RMS= 0.65855E-03 Markov E=    -399.7293811     t=   344968.5
Qu      87090 E=     -378.1817334369 steps=  924 RMS= 0.88575E-03 Markov E=    -399.7293811     t=   344971.8
Qu      87091 E=     -397.8575883958 steps=  696 RMS= 0.81584E-03 Markov E=    -399.7293811     t=   344974.1
Qu      87092 E=     -393.8222424216 steps=  701 RMS= 0.98653E-03 Markov E=    -399.7293811     t=   344976.4
Qu      87093 E=     -391.9392891574 steps=  648 RMS= 0.59508E-03 Markov E=    -399.7293811     t=   344978.5
Qu      87094 E=     -391.9681658843 steps=  805 RMS= 0.98766E-03 Markov E=    -399.7293811     t=   344981.2
Qu      87095 E=     -398.3447482017 steps=  500 RMS= 0.94270E-03 Markov E=    -399.7293811     t=   344982.7
Qu      87096 E=     -394.2503698066 steps=  381 RMS= 0.99958E-03 Markov E=    -399.7293811     t=   344983.7
Qu      87097 E=     2984.1841855605 steps= 1050 RMS= 0.91871E-03 Markov E=    -399.7293811     t=   344987.6
Qu      87098 E=     -392.3577705351 steps=  758 RMS= 0.93659E-03 Markov E=    -399.7293811     t=   344990.0
Qu      87099 E=     -394.6637845616 steps=  825 RMS= 0.81597E-03 Markov E=    -399.7293811     t=   344992.9
Qu      87100 E=     2987.0841716455 steps=  866 RMS= 0.71722E-03 Markov E=    -399.7293811     t=   344995.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      87101 E=   148337.1956219911 steps= 4369 RMS= 0.83251E-03 Markov E=    -399.7293811     t=   345015.1
Qu      87102 E=     -389.5996526766 steps=  616 RMS= 0.92694E-03 Markov E=    -399.7293811     t=   345017.1
Qu      87103 E=     -399.7293881246 steps=  695 RMS= 0.75150E-03 Markov E=    -399.7293811     t=   345019.4
Qu      87104 E=     -388.7398423667 steps=  713 RMS= 0.97567E-03 Markov E=    -399.7293881     t=   345021.8
Qu      87105 E=     -391.9387721915 steps=  480 RMS= 0.91826E-03 Markov E=    -399.7293881     t=   345023.2
Qu      87106 E=     -391.0638861275 steps=  623 RMS= 0.91174E-03 Markov E=    -399.7293881     t=   345025.2
Qu      87107 E=     -391.3714154203 steps=  601 RMS= 0.93931E-03 Markov E=    -399.7293881     t=   345027.2
Qu      87108 E=     -396.0046993147 steps=  513 RMS= 0.77886E-03 Markov E=    -399.7293881     t=   345028.7
Qu      87109 E=     -395.1872501285 steps=  519 RMS= 0.95661E-03 Markov E=    -399.7293881     t=   345030.3
Qu      87110 E=     -392.6336762208 steps=  898 RMS= 0.46133E-03 Markov E=    -395.1872501     t=   345033.5
Qu      87111 E=     -384.6937351118 steps=  630 RMS= 0.96306E-03 Markov E=    -395.1872501     t=   345035.5
Qu      87112 E=     -387.4190121136 steps=  826 RMS= 0.85552E-03 Markov E=    -395.1872501     t=   345038.5
Qu      87113 E=     -396.2344602110 steps=  320 RMS= 0.90907E-03 Markov E=    -395.1872501     t=   345039.3
Qu      87114 E=     -396.2344899850 steps=  320 RMS= 0.78653E-03 Markov E=    -396.2344602     t=   345040.1
Qu      87115 E=     -392.9208426821 steps=  386 RMS= 0.88854E-03 Markov E=    -396.2344900     t=   345041.1
Qu      87116 E=     -387.9501761923 steps=  867 RMS= 0.81742E-03 Markov E=    -396.2344900     t=   345044.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87117  did not converge
Qu      87117 E=     -391.6621326027 steps=  979 RMS= 0.11700     Markov E=    -396.2344900     t=   345047.6
Qu      87118 E=     -385.4286084855 steps=  719 RMS= 0.60792E-03 Markov E=    -396.2344900     t=   345050.1
Qu      87119 E=     -393.6797330630 steps=  411 RMS= 0.95935E-03 Markov E=    -396.2344900     t=   345051.2
Qu      87120 E=     2100.5422621781 steps=  560 RMS= 0.90672E-03 Markov E=    -396.2344900     t=   345053.0
Qu      87121 E=     -382.6889945312 steps=  705 RMS= 0.82366E-03 Markov E=    -396.2344900     t=   345055.4
Qu      87122 E=     -382.6068019878 steps=  734 RMS= 0.82320E-03 Markov E=    -396.2344900     t=   345057.9
Qu      87123 E=     -393.5660105996 steps=  414 RMS= 0.94808E-03 Markov E=    -396.2344900     t=   345059.0
Qu      87124 E=     -397.1566370756 steps=  471 RMS= 0.95170E-03 Markov E=    -396.2344900     t=   345060.3
Qu      87125 E=     -391.3714186174 steps=  499 RMS= 0.79309E-03 Markov E=    -397.1566371     t=   345061.8
Qu      87126 E=     -389.7585484393 steps=  789 RMS= 0.72709E-03 Markov E=    -397.1566371     t=   345064.6
Qu      87127 E=     -399.3050052682 steps=  405 RMS= 0.83129E-03 Markov E=    -397.1566371     t=   345065.7
Qu      87128 E=     -390.4203760188 steps=  736 RMS= 0.70834E-03 Markov E=    -399.3050053     t=   345068.1
Qu      87129 E=     -386.7603078987 steps=  485 RMS= 0.99927E-03 Markov E=    -399.3050053     t=   345069.5
Qu      87130 E=     -393.8216153565 steps=  566 RMS= 0.95390E-03 Markov E=    -399.3050053     t=   345071.3
Qu      87131 E=     -391.4079923592 steps=  894 RMS= 0.69019E-03 Markov E=    -399.3050053     t=   345074.3
Qu      87132 E=     -386.3454450632 steps=  769 RMS= 0.85807E-03 Markov E=    -399.3050053     t=   345077.0
Qu      87133 E=     -396.3018646388 steps=  506 RMS= 0.97718E-03 Markov E=    -399.3050053     t=   345078.5
Qu      87134 E=     -391.2553902731 steps=  604 RMS= 0.95812E-03 Markov E=    -399.3050053     t=   345080.5
Qu      87135 E=     -396.6242199157 steps=  594 RMS= 0.97517E-03 Markov E=    -399.3050053     t=   345082.4
Qu      87136 E=     -389.4510047135 steps=  457 RMS= 0.76343E-03 Markov E=    -399.3050053     t=   345083.7
Qu      87137 E=     -391.9451653146 steps=  738 RMS= 0.78989E-03 Markov E=    -399.3050053     t=   345086.1
Qu      87138 E=     -394.7432481708 steps=  714 RMS= 0.99134E-03 Markov E=    -399.3050053     t=   345088.5
Qu      87139 E=     -399.7293832552 steps=  645 RMS= 0.91000E-03 Markov E=    -399.3050053     t=   345090.7
Qu      87140 E=     -399.7293666823 steps=  383 RMS= 0.79282E-03 Markov E=    -399.7293833     t=   345091.7
Qu      87141 E=     -399.7293680235 steps=  337 RMS= 0.81016E-03 Markov E=    -399.7293667     t=   345092.6
Qu      87142 E=     -391.2996996569 steps=  839 RMS= 0.86139E-03 Markov E=    -399.7293680     t=   345095.6
Qu      87143 E=     -379.9083007350 steps=  669 RMS= 0.76525E-03 Markov E=    -399.7293680     t=   345097.7
Qu      87144 E=     -390.3688184508 steps=  569 RMS= 0.95397E-03 Markov E=    -399.7293680     t=   345099.5
Qu      87145 E=     -397.1988047107 steps=  386 RMS= 0.87518E-03 Markov E=    -399.7293680     t=   345100.5
Qu      87146 E=     -391.9415408480 steps=  554 RMS= 0.90810E-03 Markov E=    -399.7293680     t=   345102.2
Qu      87147 E=     -381.3183879147 steps=  716 RMS= 0.93617E-03 Markov E=    -399.7293680     t=   345104.6
Qu      87148 E=     -393.8216157216 steps=  489 RMS= 0.94292E-03 Markov E=    -399.7293680     t=   345106.0
Qu      87149 E=     -399.7293642475 steps=  391 RMS= 0.88041E-03 Markov E=    -399.7293680     t=   345107.0
Qu      87150 E=     -392.3597197831 steps=  838 RMS= 0.81030E-03 Markov E=    -399.7293642     t=   345109.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      87151 E=     -390.4863183957 steps=  681 RMS= 0.53581E-03 Markov E=    -399.7293642     t=   345112.2
Qu      87152 E=     -398.2204378975 steps=  360 RMS= 0.94723E-03 Markov E=    -399.7293642     t=   345113.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87153  did not converge
Qu      87153 E=  1757292.2818527300 steps= 9112 RMS= 0.11567E-01 Markov E=    -399.7293642     t=   345152.3
Qu      87154 E=     -379.9253908401 steps=  742 RMS= 0.93624E-03 Markov E=    -399.7293642     t=   345154.9
Qu      87155 E=     -392.0117702635 steps=  475 RMS= 0.91651E-03 Markov E=    -399.7293642     t=   345156.3
Qu      87156 E=     -388.6971670441 steps=  976 RMS= 0.84496E-03 Markov E=    -399.7293642     t=   345159.9
Qu      87157 E=     -391.6035281458 steps=  469 RMS= 0.78951E-03 Markov E=    -399.7293642     t=   345161.3
Qu      87158 E=     -394.6637792606 steps=  668 RMS= 0.89871E-03 Markov E=    -399.7293642     t=   345163.5
Qu      87159 E=     -393.8216432232 steps=  650 RMS= 0.53896E-03 Markov E=    -399.7293642     t=   345165.6
Qu      87160 E=     -388.6906793033 steps=  670 RMS= 0.87593E-03 Markov E=    -399.7293642     t=   345167.8
Qu      87161 E=     -399.7293654710 steps=  486 RMS= 0.97840E-03 Markov E=    -399.7293642     t=   345169.2
Qu      87162 E=     -369.5326881055 steps=  706 RMS= 0.95426E-03 Markov E=    -399.7293655     t=   345171.7
Qu      87163 E=     -379.8723615936 steps=  696 RMS= 0.92629E-03 Markov E=    -399.7293655     t=   345174.1
Qu      87164 E=     -392.8492895813 steps=  372 RMS= 0.91210E-03 Markov E=    -399.7293655     t=   345175.1
Qu      87165 E=     -388.0423089967 steps=  376 RMS= 0.97711E-03 Markov E=    -399.7293655     t=   345176.1
Qu      87166 E=     -393.8216233815 steps=  563 RMS= 0.91801E-03 Markov E=    -399.7293655     t=   345177.8
Qu      87167 E=     -398.8489746987 steps=  430 RMS= 0.96274E-03 Markov E=    -399.7293655     t=   345179.0
Qu      87168 E=     -397.0548786851 steps=  507 RMS= 0.92291E-03 Markov E=    -398.8489747     t=   345180.5
Qu      87169 E=     -393.7356115929 steps=  483 RMS= 0.81381E-03 Markov E=    -398.8489747     t=   345182.0
Qu      87170 E=     -395.3214046568 steps=  765 RMS= 0.88493E-03 Markov E=    -398.8489747     t=   345184.6
Qu      87171 E=     -390.5257447672 steps=  614 RMS= 0.58481E-03 Markov E=    -398.8489747     t=   345186.7
Qu      87172 E=     -399.5208115528 steps=  437 RMS= 0.94463E-03 Markov E=    -398.8489747     t=   345187.9
Qu      87173 E=     -391.0614603146 steps=  632 RMS= 0.93584E-03 Markov E=    -399.5208116     t=   345190.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87174  did not converge
Qu      87174 E=     -389.1346946189 steps=  990 RMS= 0.34509E-02 Markov E=    -399.5208116     t=   345193.8
Qu      87175 E=     -395.1849728182 steps=  470 RMS= 0.99318E-03 Markov E=    -399.5208116     t=   345195.2
Qu      87176 E=     -399.5208129639 steps=  312 RMS= 0.96407E-03 Markov E=    -399.5208116     t=   345196.0
Qu      87177 E=     -399.5213055637 steps=  721 RMS= 0.95095E-03 Markov E=    -399.5208130     t=   345198.5
Qu      87178 E=     -394.0358889198 steps=  359 RMS= 0.98263E-03 Markov E=    -399.5213056     t=   345199.4
Qu      87179 E=     -393.2692192223 steps=  443 RMS= 0.95653E-03 Markov E=    -399.5213056     t=   345200.7
Qu      87180 E=     -389.2251196818 steps=  556 RMS= 0.71482E-03 Markov E=    -399.5213056     t=   345202.4
Qu      87181 E=     -394.0592819289 steps=  636 RMS= 0.85043E-03 Markov E=    -399.5213056     t=   345204.4
Qu      87182 E=     -392.0390041518 steps=  466 RMS= 0.94847E-03 Markov E=    -399.5213056     t=   345205.8
Qu      87183 E=     -394.6727964973 steps=  602 RMS= 0.94480E-03 Markov E=    -399.5213056     t=   345207.7
Qu      87184 E=     -397.0548270313 steps=  687 RMS= 0.73828E-03 Markov E=    -399.5213056     t=   345209.9
Qu      87185 E=     -394.4850485778 steps=  363 RMS= 0.76631E-03 Markov E=    -399.5213056     t=   345210.9
Qu      87186 E=     -396.8115823663 steps=  733 RMS= 0.76190E-03 Markov E=    -399.5213056     t=   345213.4
Qu      87187 E=     -370.0029410298 steps=  791 RMS= 0.94468E-03 Markov E=    -399.5213056     t=   345216.1
Qu      87188 E=     -393.7963968760 steps=  508 RMS= 0.84075E-03 Markov E=    -399.5213056     t=   345217.7
Qu      87189 E=     -396.1477807017 steps=  352 RMS= 0.91556E-03 Markov E=    -399.5213056     t=   345218.6
Qu      87190 E=     -399.5208198078 steps=  806 RMS= 0.85859E-03 Markov E=    -399.5213056     t=   345221.4
Qu      87191 E=     -392.9742916555 steps=  621 RMS= 0.94576E-03 Markov E=    -399.5208198     t=   345223.3
Qu      87192 E=     -391.7820904202 steps=  771 RMS= 0.87353E-03 Markov E=    -399.5208198     t=   345226.0
Qu      87193 E=   149892.2826808019 steps= 4407 RMS= 0.97150E-03 Markov E=    -399.5208198     t=   345245.2
Qu      87194 E=     -397.0548281758 steps=  594 RMS= 0.87429E-03 Markov E=    -399.5208198     t=   345247.1
Qu      87195 E=     -383.8911749802 steps=  519 RMS= 0.90739E-03 Markov E=    -399.5208198     t=   345248.7
Qu      87196 E=     -399.8297126686 steps=  407 RMS= 0.99330E-03 Markov E=    -399.5208198     t=   345249.8
Qu      87197 E=     -388.6820499512 steps=  665 RMS= 0.90794E-03 Markov E=    -399.8297127     t=   345252.0
Qu      87198 E=     -391.7071772469 steps=  469 RMS= 0.97615E-03 Markov E=    -399.8297127     t=   345253.4
Qu      87199 E=     -398.1565575195 steps=  517 RMS= 0.93093E-03 Markov E=    -399.8297127     t=   345255.0
Qu      87200 E=     -396.9685936104 steps=  397 RMS= 0.85993E-03 Markov E=    -399.8297127     t=   345256.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      87201 E=     -395.3190093635 steps=  720 RMS= 0.85893E-03 Markov E=    -399.8297127     t=   345258.6
Qu      87202 E=     -393.3020007641 steps=  645 RMS= 0.99161E-03 Markov E=    -399.8297127     t=   345260.7
Qu      87203 E=     -393.1950864346 steps=  680 RMS= 0.91974E-03 Markov E=    -399.8297127     t=   345263.0
Qu      87204 E=     -395.3190109978 steps=  502 RMS= 0.92908E-03 Markov E=    -399.8297127     t=   345264.5
Qu      87205 E=     -387.9580049349 steps=  922 RMS= 0.91632E-03 Markov E=    -399.8297127     t=   345267.8
Qu      87206 E=     -393.1957484471 steps=  845 RMS= 0.65836E-03 Markov E=    -399.8297127     t=   345270.7
Qu      87207 E=     -393.3019537505 steps=  650 RMS= 0.94238E-03 Markov E=    -399.8297127     t=   345272.8
Qu      87208 E=     -400.0207206001 steps=  316 RMS= 0.92307E-03 Markov E=    -399.8297127     t=   345273.7
Qu      87209 E=     -396.3279657575 steps=  570 RMS= 0.94343E-03 Markov E=    -400.0207206     t=   345275.6
Qu      87210 E=     -395.1360660699 steps=  661 RMS= 0.70124E-03 Markov E=    -400.0207206     t=   345277.8
Qu      87211 E=     -393.5028059976 steps=  720 RMS= 0.60099E-03 Markov E=    -395.1360661     t=   345280.2
Qu      87212 E=     -388.8407291235 steps=  651 RMS= 0.83879E-03 Markov E=    -393.5028060     t=   345282.3
Qu      87213 E=     -390.7057598175 steps=  762 RMS= 0.83804E-03 Markov E=    -388.8407291     t=   345284.9
Qu      87214 E=     -393.9292898863 steps=  628 RMS= 0.91376E-03 Markov E=    -390.7057598     t=   345286.9
Qu      87215 E=     -386.8735957683 steps=  458 RMS= 0.91438E-03 Markov E=    -393.9292899     t=   345288.3
Qu      87216 E=     -396.4314616452 steps=  577 RMS= 0.84034E-03 Markov E=    -393.9292899     t=   345290.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87217  did not converge
Qu      87217 E=   405438.1471903335 steps= 5649 RMS= 0.30018E-02 Markov E=    -396.4314616     t=   345315.6
Qu      87218 E=     -393.1478680198 steps=  521 RMS= 0.68854E-03 Markov E=    -396.4314616     t=   345317.2
Qu      87219 E=     -393.1476588082 steps=  450 RMS= 0.90297E-03 Markov E=    -393.1478680     t=   345318.5
Qu      87220 E=     -390.7433537465 steps=  707 RMS= 0.88277E-03 Markov E=    -393.1476588     t=   345320.9
Qu      87221 E=     -385.4465317004 steps=  766 RMS= 0.94468E-03 Markov E=    -390.7433537     t=   345323.5
Qu      87222 E=     -394.8652008185 steps=  571 RMS= 0.99706E-03 Markov E=    -390.7433537     t=   345325.3
Qu      87223 E=     -392.5090149484 steps=  591 RMS= 0.97618E-03 Markov E=    -394.8652008     t=   345327.2
Qu      87224 E=     -387.1831302613 steps=  652 RMS= 0.99361E-03 Markov E=    -392.5090149     t=   345329.3
Qu      87225 E=     -388.3801616771 steps=  535 RMS= 0.93958E-03 Markov E=    -392.5090149     t=   345330.9
Qu      87226 E=     -389.9233960189 steps=  468 RMS= 0.99950E-03 Markov E=    -392.5090149     t=   345332.2
Qu      87227 E=     -384.1758147249 steps=  538 RMS= 0.94299E-03 Markov E=    -392.5090149     t=   345333.9
Qu      87228 E=     -387.2621360243 steps=  748 RMS= 0.77925E-03 Markov E=    -392.5090149     t=   345336.3
Qu      87229 E=     -392.5089681221 steps=  336 RMS= 0.92438E-03 Markov E=    -392.5090149     t=   345337.2
Qu      87230 E=     -368.2544099342 steps=  708 RMS= 0.89006E-03 Markov E=    -392.5089681     t=   345339.6
Qu      87231 E=     -392.5090196304 steps=  425 RMS= 0.91328E-03 Markov E=    -392.5089681     t=   345340.8
Qu      87232 E=     -393.6159428951 steps=  392 RMS= 0.87284E-03 Markov E=    -392.5090196     t=   345341.8
Qu      87233 E=     -392.9270850083 steps=  475 RMS= 0.70124E-03 Markov E=    -393.6159429     t=   345343.2
Qu      87234 E=     -363.4907533832 steps=  785 RMS= 0.83402E-03 Markov E=    -393.6159429     t=   345346.0
Qu      87235 E=     -386.8826632992 steps=  445 RMS= 0.84425E-03 Markov E=    -393.6159429     t=   345347.3
Qu      87236 E=     -391.4367580515 steps=  443 RMS= 0.80479E-03 Markov E=    -393.6159429     t=   345348.5
Qu      87237 E=     -387.5974367034 steps=  857 RMS= 0.83090E-03 Markov E=    -393.6159429     t=   345351.5
Qu      87238 E=     -395.6619905690 steps=  445 RMS= 0.98151E-03 Markov E=    -393.6159429     t=   345352.8
Qu      87239 E=     -396.5005145871 steps=  574 RMS= 0.86474E-03 Markov E=    -395.6619906     t=   345354.6
Qu      87240 E=     -390.4236008481 steps=  526 RMS= 0.91125E-03 Markov E=    -396.5005146     t=   345356.2
Qu      87241 E=     -386.6491827333 steps=  852 RMS= 0.60256E-03 Markov E=    -396.5005146     t=   345359.4
Qu      87242 E=     -392.8552951648 steps=  424 RMS= 0.78991E-03 Markov E=    -396.5005146     t=   345360.6
Qu      87243 E=     -396.5005050316 steps=  637 RMS= 0.76509E-03 Markov E=    -396.5005146     t=   345362.7
Qu      87244 E=     -394.2931510083 steps=  646 RMS= 0.88816E-03 Markov E=    -396.5005050     t=   345364.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87245  did not converge
Qu      87245 E=   970583.3387807576 steps= 6609 RMS= 0.42089E-01 Markov E=    -396.5005050     t=   345394.4
Qu      87246 E=     -385.4853290012 steps=  562 RMS= 0.99193E-03 Markov E=    -396.5005050     t=   345396.1
Qu      87247 E=     -383.5492479704 steps=  715 RMS= 0.57048E-03 Markov E=    -396.5005050     t=   345398.4
Qu      87248 E=     -385.9426152852 steps=  458 RMS= 0.80971E-03 Markov E=    -396.5005050     t=   345399.7
Qu      87249 E=     -384.1472732532 steps=  563 RMS= 0.97050E-03 Markov E=    -396.5005050     t=   345401.5
Qu      87250 E=     -396.2539050401 steps=  500 RMS= 0.70441E-03 Markov E=    -396.5005050     t=   345403.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      87251 E=     -391.2834695678 steps=  496 RMS= 0.97474E-03 Markov E=    -396.5005050     t=   345404.5
Qu      87252 E=     -396.5004738959 steps=  342 RMS= 0.98659E-03 Markov E=    -396.5005050     t=   345405.4
Qu      87253 E=     -396.5004914558 steps=  431 RMS= 0.95252E-03 Markov E=    -396.5004739     t=   345406.6
Qu      87254 E=     -398.5698653877 steps=  729 RMS= 0.65196E-03 Markov E=    -396.5004915     t=   345409.1
WARNING - Quench   87255  did not converge
Qu      87255 E=   912949.6662138373 steps=10000 RMS= 0.31540E-01 Markov E=    -398.5698654     t=   345453.4
Qu      87256 E=     -390.2554613267 steps=  756 RMS= 0.67391E-03 Markov E=    -398.5698654     t=   345456.0
Qu      87257 E=     -398.5698624935 steps=  597 RMS= 0.88168E-03 Markov E=    -398.5698654     t=   345457.9
Qu      87258 E=     -386.7149149067 steps=  796 RMS= 0.96530E-03 Markov E=    -398.5698625     t=   345460.7
Qu      87259 E=     -385.0619102739 steps=  638 RMS= 0.92693E-03 Markov E=    -398.5698625     t=   345462.8
Qu      87260 E=     -393.6592741702 steps=  619 RMS= 0.98566E-03 Markov E=    -398.5698625     t=   345464.8
Qu      87261 E=     -389.8479008625 steps=  555 RMS= 0.90873E-03 Markov E=    -398.5698625     t=   345466.5
Qu      87262 E=     -393.5136929294 steps=  648 RMS= 0.96025E-03 Markov E=    -398.5698625     t=   345468.6
Qu      87263 E=     -398.5698547107 steps=  439 RMS= 0.96665E-03 Markov E=    -398.5698625     t=   345469.9
Qu      87264 E=     -389.8068262821 steps=  505 RMS= 0.89052E-03 Markov E=    -398.5698547     t=   345471.4
Qu      87265 E=     -391.0374383329 steps=  649 RMS= 0.90243E-03 Markov E=    -398.5698547     t=   345473.6
Qu      87266 E=     -395.1385312177 steps=  657 RMS= 0.83422E-03 Markov E=    -398.5698547     t=   345475.8
Qu      87267 E=     -384.7173765832 steps=  622 RMS= 0.98040E-03 Markov E=    -398.5698547     t=   345477.8
Qu      87268 E=     -387.2945648140 steps=  697 RMS= 0.73686E-03 Markov E=    -398.5698547     t=   345480.0
Qu      87269 E=     -389.8067696044 steps=  459 RMS= 0.95464E-03 Markov E=    -398.5698547     t=   345481.4
Qu      87270 E=     -378.2057481678 steps=  647 RMS= 0.80685E-03 Markov E=    -398.5698547     t=   345483.5
Qu      87271 E=     -394.2874457734 steps=  548 RMS= 0.97166E-03 Markov E=    -398.5698547     t=   345485.2
Qu      87272 E=     -385.1418001715 steps=  892 RMS= 0.79385E-03 Markov E=    -398.5698547     t=   345488.2
Qu      87273 E=     -388.4940186684 steps=  729 RMS= 0.96281E-03 Markov E=    -398.5698547     t=   345490.6
Qu      87274 E=     2102.1698703386 steps=  501 RMS= 0.98120E-03 Markov E=    -398.5698547     t=   345492.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87275  did not converge
Qu      87275 E=   610727.7955919567 steps= 9447 RMS= 0.27984E-02 Markov E=    -398.5698547     t=   345534.9
Qu      87276 E=     -396.7384580328 steps=  748 RMS= 0.73870E-03 Markov E=    -398.5698547     t=   345537.6
Qu      87277 E=     -383.4781056476 steps=  795 RMS= 0.95079E-03 Markov E=    -398.5698547     t=   345540.4
Qu      87278 E=     -390.2555034123 steps=  579 RMS= 0.96730E-03 Markov E=    -398.5698547     t=   345542.2
Qu      87279 E=     -389.8805703002 steps=  511 RMS= 0.94759E-03 Markov E=    -398.5698547     t=   345543.8
Qu      87280 E=     -387.9794073993 steps=  596 RMS= 0.91655E-03 Markov E=    -398.5698547     t=   345545.7
Qu      87281 E=     -390.2554984912 steps=  788 RMS= 0.36189E-03 Markov E=    -398.5698547     t=   345548.4
Qu      87282 E=     -390.2554101601 steps=  618 RMS= 0.67065E-03 Markov E=    -398.5698547     t=   345550.5
WARNING - Quench   87283  did not converge
Qu      87283 E=   602791.7848045020 steps=10000 RMS=  1.1381     Markov E=    -398.5698547     t=   345595.0
Qu      87284 E=     2103.3164311940 steps=  598 RMS= 0.93665E-03 Markov E=    -398.5698547     t=   345596.9
Qu      87285 E=     -393.0357511440 steps=  822 RMS= 0.80961E-03 Markov E=    -398.5698547     t=   345599.7
Qu      87286 E=     -395.2796122957 steps=  494 RMS= 0.70793E-03 Markov E=    -393.0357511     t=   345601.2
Qu      87287 E=     -390.9176954508 steps=  389 RMS= 0.94566E-03 Markov E=    -395.2796123     t=   345602.2
WARNING - Quench   87288  did not converge
Qu      87288 E=  1555057.3619454000 steps=10000 RMS=  2.8956     Markov E=    -395.2796123     t=   345646.8
Qu      87289 E=     -390.2928478262 steps=  591 RMS= 0.97202E-03 Markov E=    -395.2796123     t=   345648.7
Qu      87290 E=     -394.6041032827 steps=  684 RMS= 0.88287E-03 Markov E=    -395.2796123     t=   345651.0
Qu      87291 E=     -396.4541124309 steps=  754 RMS= 0.80721E-03 Markov E=    -395.2796123     t=   345653.5
Qu      87292 E=     -394.6008264952 steps=  703 RMS= 0.60555E-03 Markov E=    -396.4541124     t=   345655.9
Qu      87293 E=     -390.1851121616 steps=  615 RMS= 0.67850E-03 Markov E=    -394.6008265     t=   345657.9
Qu      87294 E=     -388.8277288582 steps=  695 RMS= 0.69404E-03 Markov E=    -390.1851122     t=   345660.2
Qu      87295 E=     -390.4787885726 steps=  815 RMS= 0.87687E-03 Markov E=    -390.1851122     t=   345662.9
Qu      87296 E=     -390.8385048998 steps=  551 RMS= 0.94835E-03 Markov E=    -390.4787886     t=   345664.6
Qu      87297 E=     -391.5969004998 steps=  480 RMS= 0.86799E-03 Markov E=    -390.8385049     t=   345666.0
Qu      87298 E=     -390.9455299123 steps=  462 RMS= 0.75729E-03 Markov E=    -391.5969005     t=   345667.3
Qu      87299 E=     -386.7771397326 steps=  815 RMS= 0.96659E-03 Markov E=    -390.9455299     t=   345670.1
Qu      87300 E=     -386.7844891832 steps=  723 RMS= 0.87021E-03 Markov E=    -390.9455299     t=   345672.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87301  did not converge
Qu      87301 E=  2550341.0859385100 steps= 6103 RMS= 0.74327E-01 Markov E=    -390.9455299     t=   345699.5
Qu      87302 E=     -393.9296502523 steps=  915 RMS= 0.72757E-03 Markov E=    -390.9455299     t=   345702.8
Qu      87303 E=     -393.4812072227 steps=  540 RMS= 0.94997E-03 Markov E=    -393.9296503     t=   345704.5
Qu      87304 E=     -393.4811431394 steps=  572 RMS= 0.88803E-03 Markov E=    -393.4812072     t=   345706.3
Qu      87305 E=     -393.1203015356 steps=  794 RMS= 0.82376E-03 Markov E=    -393.4811431     t=   345709.1
Qu      87306 E=     -393.1161596396 steps=  689 RMS= 0.99569E-03 Markov E=    -393.1203015     t=   345711.3
Qu      87307 E=     -393.1202240167 steps=  574 RMS= 0.96126E-03 Markov E=    -393.1161596     t=   345713.1
Qu      87308 E=     -394.6212014973 steps=  771 RMS= 0.93592E-03 Markov E=    -393.1202240     t=   345715.8
Qu      87309 E=     -386.0771742428 steps=  934 RMS= 0.69589E-03 Markov E=    -394.6212015     t=   345719.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87310  did not converge
Qu      87310 E=   417956.6021957483 steps= 6899 RMS= 0.75920E-02 Markov E=    -394.6212015     t=   345749.4
Qu      87311 E=     -394.5307172690 steps=  646 RMS= 0.88234E-03 Markov E=    -394.6212015     t=   345751.6
Qu      87312 E=     -394.5916098327 steps=  534 RMS= 0.97969E-03 Markov E=    -394.6212015     t=   345753.2
Qu      87313 E=     -387.5116318275 steps=  431 RMS= 0.81665E-03 Markov E=    -394.5916098     t=   345754.4
Qu      87314 E=     -391.5924511679 steps=  524 RMS= 0.69247E-03 Markov E=    -394.5916098     t=   345756.0
Qu      87315 E=     -394.5705866692 steps=  661 RMS= 0.83126E-03 Markov E=    -394.5916098     t=   345758.2
Qu      87316 E=     -390.7976337505 steps=  546 RMS= 0.83593E-03 Markov E=    -394.5705867     t=   345759.9
Qu      87317 E=     -389.9962965122 steps=  481 RMS= 0.79064E-03 Markov E=    -394.5705867     t=   345761.3
Qu      87318 E=     -394.6499331510 steps=  741 RMS= 0.65750E-03 Markov E=    -394.5705867     t=   345763.6
Qu      87319 E=     -391.0817848654 steps=  686 RMS= 0.61080E-03 Markov E=    -394.6499332     t=   345765.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87320  did not converge
Qu      87320 E=     -401.2144244231 steps=  994 RMS= 0.21418E-01 Markov E=    -394.6499332     t=   345769.7
Qu      87321 E=     -394.8455055002 steps=  584 RMS= 0.91193E-03 Markov E=    -401.2144244     t=   345771.5
Qu      87322 E=     -401.1677408059 steps=  637 RMS= 0.94267E-03 Markov E=    -401.2144244     t=   345773.6
Qu      87323 E=     -393.2774152770 steps=  603 RMS= 0.89458E-03 Markov E=    -401.1677408     t=   345775.5
Qu      87324 E=     -396.1650386869 steps=  689 RMS= 0.88704E-03 Markov E=    -401.1677408     t=   345777.8
Qu      87325 E=     -379.9963734637 steps=  701 RMS= 0.98119E-03 Markov E=    -401.1677408     t=   345780.1
Qu      87326 E=     -400.4323441078 steps=  625 RMS= 0.97964E-03 Markov E=    -401.1677408     t=   345782.1
Qu      87327 E=     -389.6350319496 steps=  918 RMS= 0.77664E-03 Markov E=    -400.4323441     t=   345785.2
Qu      87328 E=     -388.0252404234 steps=  911 RMS= 0.72589E-03 Markov E=    -400.4323441     t=   345788.5
Qu      87329 E=     -381.3763886235 steps=  984 RMS= 0.95543E-03 Markov E=    -400.4323441     t=   345791.8
Qu      87330 E=     -397.9204519937 steps=  825 RMS= 0.62059E-03 Markov E=    -400.4323441     t=   345794.7
Qu      87331 E=     -388.9321567960 steps=  718 RMS= 0.99018E-03 Markov E=    -397.9204520     t=   345797.1
Qu      87332 E=     -395.2671737181 steps=  754 RMS= 0.91729E-03 Markov E=    -397.9204520     t=   345799.6
Qu      87333 E=     -392.6015335596 steps=  496 RMS= 0.77711E-03 Markov E=    -397.9204520     t=   345801.1
Qu      87334 E=     -397.8290353160 steps=  486 RMS= 0.93633E-03 Markov E=    -397.9204520     t=   345802.6
Qu      87335 E=     -397.8290039969 steps=  381 RMS= 0.89374E-03 Markov E=    -397.8290353     t=   345803.6
Qu      87336 E=     -397.8289687016 steps=  391 RMS= 0.82979E-03 Markov E=    -397.8290040     t=   345804.6
Qu      87337 E=     -397.9272731309 steps=  742 RMS= 0.94212E-03 Markov E=    -397.8289687     t=   345807.1
Qu      87338 E=     -400.2302390970 steps=  471 RMS= 0.99483E-03 Markov E=    -397.9272731     t=   345808.5
Qu      87339 E=     -400.2302397958 steps=  369 RMS= 0.91608E-03 Markov E=    -400.2302391     t=   345809.4
Qu      87340 E=     -396.5142957587 steps=  309 RMS= 0.76416E-03 Markov E=    -400.2302398     t=   345810.2
Qu      87341 E=     -397.2779088174 steps=  779 RMS= 0.55652E-03 Markov E=    -400.2302398     t=   345812.8
Qu      87342 E=     -386.8332927017 steps=  728 RMS= 0.94093E-03 Markov E=    -400.2302398     t=   345815.1
Qu      87343 E=     -396.5142909256 steps=  309 RMS= 0.86899E-03 Markov E=    -400.2302398     t=   345815.9
Qu      87344 E=     -394.0396188258 steps=  456 RMS= 0.87990E-03 Markov E=    -400.2302398     t=   345817.2
Qu      87345 E=     -400.2302372037 steps=  480 RMS= 0.93195E-03 Markov E=    -400.2302398     t=   345818.6
Qu      87346 E=     -395.3848483013 steps=  804 RMS= 0.86397E-03 Markov E=    -400.2302372     t=   345821.4
Qu      87347 E=     -399.6627010166 steps=  528 RMS= 0.95276E-03 Markov E=    -400.2302372     t=   345823.0
Qu      87348 E=     -399.6626673903 steps=  458 RMS= 0.99517E-03 Markov E=    -399.6627010     t=   345824.3
Qu      87349 E=     -400.3898954609 steps=  393 RMS= 0.96724E-03 Markov E=    -399.6626674     t=   345825.3
Qu      87350 E=     2088.3667990085 steps=  410 RMS= 0.94060E-03 Markov E=    -400.3898955     t=   345826.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      87351 E=     -398.7571479210 steps=  675 RMS= 0.84037E-03 Markov E=    -400.3898955     t=   345828.8
Qu      87352 E=     -399.8319207187 steps=  865 RMS= 0.95271E-03 Markov E=    -398.7571479     t=   345831.9
Qu      87353 E=     -399.6626449190 steps=  390 RMS= 0.73594E-03 Markov E=    -399.8319207     t=   345832.9
Qu      87354 E=     -399.6626929890 steps=  566 RMS= 0.99275E-03 Markov E=    -399.6626449     t=   345834.7
Qu      87355 E=     -400.0436428143 steps=  618 RMS= 0.95627E-03 Markov E=    -399.6626930     t=   345836.6
Qu      87356 E=     -400.7229392897 steps=  535 RMS= 0.92099E-03 Markov E=    -400.0436428     t=   345838.2
Qu      87357 E=     -400.7229382168 steps=  517 RMS= 0.86987E-03 Markov E=    -400.7229393     t=   345839.8
Qu      87358 E=     -397.6181535597 steps=  488 RMS= 0.99924E-03 Markov E=    -400.7229382     t=   345841.2
Qu      87359 E=     -400.7858211258 steps=  673 RMS= 0.97007E-03 Markov E=    -400.7229382     t=   345843.4
Qu      87360 E=     -400.7229463027 steps=  434 RMS= 0.95149E-03 Markov E=    -400.7858211     t=   345844.6
Qu      87361 E=     -400.7229019309 steps=  334 RMS= 0.97783E-03 Markov E=    -400.7229463     t=   345845.5
Qu      87362 E=     -398.2064335993 steps=  772 RMS= 0.71693E-03 Markov E=    -400.7229019     t=   345848.0
Qu      87363 E=     -403.2881996200 steps=  734 RMS= 0.87558E-03 Markov E=    -398.2064336     t=   345850.6
Qu      87364 E=     -395.4791575395 steps=  653 RMS= 0.96403E-03 Markov E=    -403.2881996     t=   345852.8
Qu      87365 E=     -390.7351349889 steps=  492 RMS= 0.99254E-03 Markov E=    -403.2881996     t=   345854.3
Qu      87366 E=     -397.4683244046 steps=  408 RMS= 0.94252E-03 Markov E=    -403.2881996     t=   345855.4
Qu      87367 E=     2109.1263277193 steps=  501 RMS= 0.87299E-03 Markov E=    -403.2881996     t=   345856.9
Qu      87368 E=     -396.8791103805 steps=  861 RMS= 0.77075E-03 Markov E=    -403.2881996     t=   345859.9
Qu      87369 E=     -395.9160527537 steps=  457 RMS= 0.73257E-03 Markov E=    -403.2881996     t=   345861.2
Qu      87370 E=     -384.3214233405 steps=  798 RMS= 0.80067E-03 Markov E=    -403.2881996     t=   345863.9
Qu      87371 E=     -397.0951395660 steps=  696 RMS= 0.81580E-03 Markov E=    -403.2881996     t=   345866.2
Qu      87372 E=     -400.3909492570 steps=  647 RMS= 0.73158E-03 Markov E=    -403.2881996     t=   345868.4
Qu      87373 E=     -384.9491201303 steps= 1259 RMS= 0.83055E-03 Markov E=    -403.2881996     t=   345873.1
Qu      87374 E=     -400.4793494719 steps=  469 RMS= 0.90955E-03 Markov E=    -403.2881996     t=   345874.5
Qu      87375 E=     -398.9883445398 steps=  716 RMS= 0.97217E-03 Markov E=    -403.2881996     t=   345876.9
Qu      87376 E=     -399.9805286114 steps=  690 RMS= 0.80625E-03 Markov E=    -403.2881996     t=   345879.3
Qu      87377 E=     -397.9886076029 steps=  360 RMS= 0.99164E-03 Markov E=    -399.9805286     t=   345880.2
Qu      87378 E=     -396.5521054443 steps=  777 RMS= 0.75852E-03 Markov E=    -399.9805286     t=   345883.0
Qu      87379 E=     -398.7969314363 steps=  563 RMS= 0.87179E-03 Markov E=    -399.9805286     t=   345884.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87380  did not converge
Qu      87380 E=   919919.8441475023 steps= 7653 RMS= 0.56574E-02 Markov E=    -398.7969314     t=   345918.9
Qu      87381 E=     -388.5037160274 steps=  729 RMS= 0.87221E-03 Markov E=    -398.7969314     t=   345921.3
Qu      87382 E=     -394.7746646567 steps=  504 RMS= 0.98117E-03 Markov E=    -398.7969314     t=   345922.8
Qu      87383 E=     -394.8509061223 steps=  611 RMS= 0.81670E-03 Markov E=    -398.7969314     t=   345924.8
Qu      87384 E=     -398.4943746752 steps=  873 RMS= 0.57354E-03 Markov E=    -398.7969314     t=   345927.9
Qu      87385 E=     -393.4037335762 steps=  635 RMS= 0.97335E-03 Markov E=    -398.7969314     t=   345930.0
Qu      87386 E=     -401.0059073429 steps=  812 RMS= 0.60658E-03 Markov E=    -398.7969314     t=   345932.8
Qu      87387 E=     -400.9934902929 steps=  480 RMS= 0.88894E-03 Markov E=    -401.0059073     t=   345934.2
Qu      87388 E=     -400.3351484886 steps=  601 RMS= 0.99219E-03 Markov E=    -400.9934903     t=   345936.1
WARNING - Quench   87389  did not converge
Qu      87389 E=   919910.7660009889 steps=10000 RMS=  2.0990     Markov E=    -400.3351485     t=   345981.1
Qu      87390 E=     -399.8365165737 steps=  448 RMS= 0.99464E-03 Markov E=    -400.3351485     t=   345982.3
Qu      87391 E=     -389.3807641989 steps=  670 RMS= 0.83940E-03 Markov E=    -400.3351485     t=   345984.5
Qu      87392 E=     -380.5986650900 steps=  772 RMS= 0.78288E-03 Markov E=    -400.3351485     t=   345987.1
Qu      87393 E=     -396.3333520931 steps= 1293 RMS= 0.73791E-03 Markov E=    -400.3351485     t=   345991.9
Qu      87394 E=     -400.2649943607 steps=  478 RMS= 0.87596E-03 Markov E=    -400.3351485     t=   345993.3
Qu      87395 E=     -394.7151599077 steps=  825 RMS= 0.90385E-03 Markov E=    -400.2649944     t=   345996.2
Qu      87396 E=     -396.9054048398 steps=  683 RMS= 0.81555E-03 Markov E=    -400.2649944     t=   345998.5
Qu      87397 E=     -398.8307649409 steps=  792 RMS= 0.81978E-03 Markov E=    -400.2649944     t=   346001.2
Qu      87398 E=     -390.9485742462 steps=  713 RMS= 0.63374E-03 Markov E=    -398.8307649     t=   346003.5
Qu      87399 E=     -399.0622132445 steps=  567 RMS= 0.81633E-03 Markov E=    -398.8307649     t=   346005.3
Qu      87400 E=     -397.3707489105 steps=  767 RMS= 0.93438E-03 Markov E=    -399.0622132     t=   346008.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      87401 E=     3310.5078585503 steps=  892 RMS= 0.93246E-03 Markov E=    -397.3707489     t=   346011.3
Qu      87402 E=     -383.1049313918 steps=  857 RMS= 0.81341E-03 Markov E=    -397.3707489     t=   346014.2
WARNING - Quench   87403  did not converge
Qu      87403 E=   939760.2842207530 steps=10000 RMS= 0.34204     Markov E=    -397.3707489     t=   346057.4
Qu      87404 E=     -398.8120178434 steps=  809 RMS= 0.95359E-03 Markov E=    -397.3707489     t=   346060.3
Qu      87405 E=     -398.8121135703 steps=  687 RMS= 0.78866E-03 Markov E=    -398.8120178     t=   346062.6
Qu      87406 E=     -398.8121270317 steps=  518 RMS= 0.86448E-03 Markov E=    -398.8121136     t=   346064.2
Qu      87407 E=     -386.6237362782 steps=  934 RMS= 0.78982E-03 Markov E=    -398.8121270     t=   346067.3
WARNING - Quench   87408  did not converge
Qu      87408 E=  1054720.5426021630 steps=10000 RMS=  9.2360     Markov E=    -398.8121270     t=   346112.2
Qu      87409 E=     -392.5402104336 steps=  474 RMS= 0.84148E-03 Markov E=    -398.8121270     t=   346113.5
Qu      87410 E=     3314.7237120968 steps=  818 RMS= 0.85640E-03 Markov E=    -398.8121270     t=   346116.4
Qu      87411 E=     -376.0852971843 steps=  512 RMS= 0.82844E-03 Markov E=    -398.8121270     t=   346118.0
Qu      87412 E=     -396.7939122846 steps=  520 RMS= 0.70703E-03 Markov E=    -398.8121270     t=   346119.6
Qu      87413 E=     -389.8060872835 steps=  783 RMS= 0.91324E-03 Markov E=    -398.8121270     t=   346122.2
Qu      87414 E=     -394.5661056273 steps=  431 RMS= 0.96321E-03 Markov E=    -398.8121270     t=   346123.4
Qu      87415 E=     -398.8121074712 steps=  633 RMS= 0.91216E-03 Markov E=    -398.8121270     t=   346125.5
Qu      87416 E=     -398.8120725247 steps=  436 RMS= 0.99235E-03 Markov E=    -398.8121075     t=   346126.7
Qu      87417 E=     -395.6447372261 steps=  672 RMS= 0.85021E-03 Markov E=    -398.8120725     t=   346128.9
Qu      87418 E=     -377.8197116115 steps=  731 RMS= 0.91883E-03 Markov E=    -398.8120725     t=   346131.4
Qu      87419 E=     -398.8121229209 steps=  603 RMS= 0.93528E-03 Markov E=    -398.8120725     t=   346133.3
Qu      87420 E=     -386.5209525757 steps=  703 RMS= 0.87545E-03 Markov E=    -398.8121229     t=   346135.6
Qu      87421 E=     -392.3687492246 steps= 1220 RMS= 0.76391E-03 Markov E=    -398.8121229     t=   346140.1
Qu      87422 E=     -398.8121114587 steps=  465 RMS= 0.79790E-03 Markov E=    -398.8121229     t=   346141.4
Qu      87423 E=     3293.5751921662 steps=  932 RMS= 0.91401E-03 Markov E=    -398.8121115     t=   346144.7
Qu      87424 E=     -380.8554661753 steps= 1072 RMS= 0.89528E-03 Markov E=    -398.8121115     t=   346148.7
Qu      87425 E=     -398.8121142696 steps=  625 RMS= 0.99918E-03 Markov E=    -398.8121115     t=   346150.7
Qu      87426 E=     -400.6180990754 steps=  846 RMS= 0.95793E-03 Markov E=    -398.8121143     t=   346153.7
Qu      87427 E=     -394.0095017802 steps=  918 RMS= 0.81840E-03 Markov E=    -400.6180991     t=   346156.9
Qu      87428 E=     3267.7371470784 steps=  482 RMS= 0.70543E-03 Markov E=    -400.6180991     t=   346158.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87429  did not converge
Qu      87429 E=   407377.2406045471 steps= 5012 RMS= 0.56360E-02 Markov E=    -400.6180991     t=   346180.7
Qu      87430 E=     -400.5498098381 steps=  527 RMS= 0.99837E-03 Markov E=    -400.6180991     t=   346182.3
Qu      87431 E=     -396.4088770612 steps=  764 RMS= 0.97915E-03 Markov E=    -400.5498098     t=   346184.9
Qu      87432 E=     -400.5497952218 steps=  388 RMS= 0.91018E-03 Markov E=    -400.5498098     t=   346185.9
Qu      87433 E=     -400.9293875578 steps=  564 RMS= 0.84891E-03 Markov E=    -400.5497952     t=   346187.7
Qu      87434 E=     -394.0281067017 steps=  477 RMS= 0.88831E-03 Markov E=    -400.9293876     t=   346189.0
Qu      87435 E=     -396.0602157990 steps= 1006 RMS= 0.78920E-03 Markov E=    -400.9293876     t=   346192.7
Qu      87436 E=     -397.0481520727 steps=  460 RMS= 0.91420E-03 Markov E=    -400.9293876     t=   346194.0
Qu      87437 E=     -393.5334589860 steps=  786 RMS= 0.92844E-03 Markov E=    -400.9293876     t=   346196.6
Qu      87438 E=     -395.1060599808 steps=  761 RMS= 0.85887E-03 Markov E=    -400.9293876     t=   346199.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87439  did not converge
Qu      87439 E=     -379.7894952866 steps=  975 RMS=  4.0751     Markov E=    -400.9293876     t=   346202.5
Qu      87440 E=     -398.8448088932 steps=  418 RMS= 0.96751E-03 Markov E=    -400.9293876     t=   346203.7
Qu      87441 E=     -381.8904819981 steps=  851 RMS= 0.81264E-03 Markov E=    -400.9293876     t=   346206.4
Qu      87442 E=     -385.8198510550 steps=  743 RMS= 0.79943E-03 Markov E=    -400.9293876     t=   346208.9
Qu      87443 E=     -394.8986420600 steps=  808 RMS= 0.88696E-03 Markov E=    -400.9293876     t=   346211.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87444  did not converge
Qu      87444 E=     -378.9899941551 steps=  998 RMS= 0.23518E-01 Markov E=    -400.9293876     t=   346215.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87445  did not converge
Qu      87445 E=   426670.5870169812 steps= 7025 RMS= 0.43747E-02 Markov E=    -400.9293876     t=   346246.2
Qu      87446 E=     -382.3341261432 steps=  517 RMS= 0.92680E-03 Markov E=    -400.9293876     t=   346247.8
Qu      87447 E=     -391.8615806618 steps=  656 RMS= 0.88488E-03 Markov E=    -400.9293876     t=   346250.0
Qu      87448 E=     -387.1685762688 steps=  758 RMS= 0.46425E-03 Markov E=    -400.9293876     t=   346252.6
Qu      87449 E=     -400.9307627735 steps=  652 RMS= 0.89466E-03 Markov E=    -400.9293876     t=   346254.7
Qu      87450 E=     -397.5817264380 steps=  416 RMS= 0.82312E-03 Markov E=    -400.9307628     t=   346255.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      87451 E=     -400.9293685279 steps=  457 RMS= 0.93228E-03 Markov E=    -400.9307628     t=   346257.2
Qu      87452 E=     -394.1442074584 steps=  599 RMS= 0.91819E-03 Markov E=    -400.9293685     t=   346259.1
Qu      87453 E=     -391.9286451715 steps=  724 RMS= 0.68436E-03 Markov E=    -400.9293685     t=   346261.5
Qu      87454 E=     -394.6931778500 steps=  767 RMS= 0.81097E-03 Markov E=    -400.9293685     t=   346264.1
Qu      87455 E=     -393.0573021383 steps=  756 RMS= 0.89694E-03 Markov E=    -400.9293685     t=   346266.7
Qu      87456 E=     -393.5416947432 steps=  720 RMS= 0.99686E-03 Markov E=    -400.9293685     t=   346269.0
Qu      87457 E=     -379.9915681266 steps=  706 RMS= 0.77697E-03 Markov E=    -400.9293685     t=   346271.3
Qu      87458 E=     -400.9293781295 steps=  575 RMS= 0.93374E-03 Markov E=    -400.9293685     t=   346273.1
Qu      87459 E=     -396.3309569882 steps=  802 RMS= 0.67255E-03 Markov E=    -400.9293781     t=   346275.9
Qu      87460 E=     -396.9446340131 steps=  654 RMS= 0.89074E-03 Markov E=    -396.3309570     t=   346278.0
Qu      87461 E=     -396.9035360484 steps=  494 RMS= 0.94706E-03 Markov E=    -396.9446340     t=   346279.5
Qu      87462 E=     2091.5072109722 steps=  862 RMS= 0.72035E-03 Markov E=    -396.9035360     t=   346282.6
Qu      87463 E=     -396.9035230107 steps=  519 RMS= 0.92981E-03 Markov E=    -396.9035360     t=   346284.1
Qu      87464 E=     -395.7351344287 steps=  473 RMS= 0.74023E-03 Markov E=    -396.9035230     t=   346285.4
Qu      87465 E=     -390.5900416451 steps=  909 RMS= 0.70270E-03 Markov E=    -395.7351344     t=   346288.7
Qu      87466 E=     -393.7545797774 steps=  923 RMS= 0.83199E-03 Markov E=    -395.7351344     t=   346291.8
Qu      87467 E=     -382.5698384062 steps=  970 RMS= 0.58926E-03 Markov E=    -393.7545798     t=   346295.2
Qu      87468 E=     -393.4615949062 steps=  838 RMS= 0.81142E-03 Markov E=    -393.7545798     t=   346298.0
Qu      87469 E=     -395.1994128265 steps=  888 RMS= 0.85225E-03 Markov E=    -393.4615949     t=   346301.0
Qu      87470 E=     -395.7833218748 steps=  636 RMS= 0.87001E-03 Markov E=    -395.1994128     t=   346303.0
Qu      87471 E=     -378.2505942461 steps=  499 RMS= 0.85464E-03 Markov E=    -395.7833219     t=   346304.5
Qu      87472 E=     -395.6910251865 steps=  604 RMS= 0.79254E-03 Markov E=    -395.7833219     t=   346306.4
Qu      87473 E=     -389.2315757616 steps=  571 RMS= 0.90240E-03 Markov E=    -395.6910252     t=   346308.1
Qu      87474 E=     -379.6069728404 steps=  919 RMS= 0.95648E-03 Markov E=    -395.6910252     t=   346311.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87475  did not converge
Qu      87475 E=   407376.9214668793 steps= 7837 RMS= 0.35402E-02 Markov E=    -395.6910252     t=   346345.8
Qu      87476 E=     -395.0132451428 steps=  535 RMS= 0.57865E-03 Markov E=    -395.6910252     t=   346347.4
Qu      87477 E=     -395.7270560358 steps=  610 RMS= 0.77341E-03 Markov E=    -395.0132451     t=   346349.3
Qu      87478 E=     -395.6911058635 steps=  499 RMS= 0.99219E-03 Markov E=    -395.7270560     t=   346350.7
Qu      87479 E=     -383.9857004439 steps=  872 RMS= 0.90214E-03 Markov E=    -395.6911059     t=   346353.9
Qu      87480 E=     -386.7872239351 steps=  529 RMS= 0.99301E-03 Markov E=    -395.6911059     t=   346355.5
Qu      87481 E=     -395.2380057686 steps=  920 RMS= 0.95978E-03 Markov E=    -395.6911059     t=   346358.7
Qu      87482 E=     -395.1914745225 steps=  436 RMS= 0.96526E-03 Markov E=    -395.2380058     t=   346359.9
Qu      87483 E=     -389.8180611623 steps=  742 RMS= 0.96973E-03 Markov E=    -395.1914745     t=   346362.4
Qu      87484 E=     -398.1781136525 steps=  833 RMS= 0.96629E-03 Markov E=    -395.1914745     t=   346365.3
Qu      87485 E=     -385.4886807750 steps=  847 RMS= 0.98399E-03 Markov E=    -398.1781137     t=   346368.4
Qu      87486 E=     -399.4870750540 steps=  449 RMS= 0.74086E-03 Markov E=    -398.1781137     t=   346369.6
Qu      87487 E=     -399.4870309093 steps=  299 RMS= 0.88397E-03 Markov E=    -399.4870751     t=   346370.4
Qu      87488 E=     -393.5092635077 steps=  664 RMS= 0.67887E-03 Markov E=    -399.4870309     t=   346372.5
Qu      87489 E=     -393.5092575792 steps=  602 RMS= 0.80244E-03 Markov E=    -399.4870309     t=   346374.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87490  did not converge
Qu      87490 E=   426671.7632432385 steps= 8070 RMS= 0.17378E-02 Markov E=    -399.4870309     t=   346410.0
Qu      87491 E=     -384.0658103959 steps=  777 RMS= 0.93812E-03 Markov E=    -399.4870309     t=   346412.6
Qu      87492 E=     -393.8420789118 steps=  773 RMS= 0.75638E-03 Markov E=    -399.4870309     t=   346415.2
Qu      87493 E=     -399.4869217795 steps=  601 RMS= 0.94719E-03 Markov E=    -399.4870309     t=   346417.2
Qu      87494 E=     -399.4870538674 steps=  524 RMS= 0.98804E-03 Markov E=    -399.4869218     t=   346418.8
Qu      87495 E=     -393.7955831813 steps=  670 RMS= 0.86323E-03 Markov E=    -399.4870539     t=   346420.9
Qu      87496 E=     -393.0894303485 steps=  403 RMS= 0.92537E-03 Markov E=    -399.4870539     t=   346422.0
Qu      87497 E=     -398.1792587719 steps=  486 RMS= 0.96164E-03 Markov E=    -399.4870539     t=   346423.5
Qu      87498 E=     -393.5472941387 steps=  465 RMS= 0.98680E-03 Markov E=    -399.4870539     t=   346424.8
WARNING - Quench   87499  did not converge
Qu      87499 E=  1019787.6940911840 steps=10000 RMS= 0.84616     Markov E=    -399.4870539     t=   346469.6
Qu      87500 E=     -395.8227458345 steps=  472 RMS= 0.87528E-03 Markov E=    -399.4870539     t=   346470.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      87501 E=     -393.6281287123 steps=  674 RMS= 0.86395E-03 Markov E=    -399.4870539     t=   346473.2
Qu      87502 E=     -395.1148306018 steps=  398 RMS= 0.98597E-03 Markov E=    -399.4870539     t=   346474.3
Qu      87503 E=     -370.1653023504 steps=  540 RMS= 0.98045E-03 Markov E=    -399.4870539     t=   346476.0
Qu      87504 E=     -399.4870555309 steps=  473 RMS= 0.78121E-03 Markov E=    -399.4870539     t=   346477.3
Qu      87505 E=     -398.2651685838 steps=  488 RMS= 0.87626E-03 Markov E=    -399.4870555     t=   346478.7
Qu      87506 E=     -399.4870384149 steps=  328 RMS= 0.73341E-03 Markov E=    -399.4870555     t=   346479.6
WARNING - Quench   87507  did not converge
Qu      87507 E=  1005844.5581992510 steps=10000 RMS= 0.22549     Markov E=    -399.4870384     t=   346523.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87508  did not converge
Qu      87508 E=   947665.2380425092 steps= 8710 RMS= 0.10172E-01 Markov E=    -399.4870384     t=   346562.9
Qu      87509 E=     -395.8227155246 steps=  360 RMS= 0.94090E-03 Markov E=    -399.4870384     t=   346563.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87510  did not converge
Qu      87510 E=   405169.4876971834 steps= 6391 RMS= 0.10019E-01 Markov E=    -399.4870384     t=   346592.7
Qu      87511 E=     -392.1385114934 steps=  784 RMS= 0.72357E-03 Markov E=    -399.4870384     t=   346595.4
Qu      87512 E=     -399.4877381235 steps=  522 RMS= 0.82217E-03 Markov E=    -399.4870384     t=   346597.0
Qu      87513 E=     -393.5091588475 steps=  656 RMS= 0.96908E-03 Markov E=    -399.4877381     t=   346599.1
Qu      87514 E=     -386.4939839142 steps=  569 RMS= 0.96803E-03 Markov E=    -399.4877381     t=   346600.9
Qu      87515 E=     -387.9401153532 steps= 1416 RMS= 0.87904E-03 Markov E=    -399.4877381     t=   346606.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87516  did not converge
Qu      87516 E=   971444.3260021319 steps= 7084 RMS= 0.26549E-01 Markov E=    -399.4877381     t=   346637.8
Qu      87517 E=     -393.5084884746 steps=  754 RMS= 0.92673E-03 Markov E=    -399.4877381     t=   346640.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87518  did not converge
Qu      87518 E=     -394.1322089105 steps=  992 RMS= 0.23399     Markov E=    -399.4877381     t=   346644.0
Qu      87519 E=     -399.4870510792 steps=  467 RMS= 0.79587E-03 Markov E=    -399.4877381     t=   346645.3
Qu      87520 E=     2109.2634816813 steps=  693 RMS= 0.69006E-03 Markov E=    -399.4870511     t=   346647.7
Qu      87521 E=     -387.6530017328 steps=  678 RMS= 0.87201E-03 Markov E=    -399.4870511     t=   346650.0
Qu      87522 E=     -393.4032136259 steps=  743 RMS= 0.86641E-03 Markov E=    -399.4870511     t=   346652.5
Qu      87523 E=     -393.5108709249 steps=  552 RMS= 0.85959E-03 Markov E=    -399.4870511     t=   346654.1
Qu      87524 E=     -393.6276352040 steps=  617 RMS= 0.87149E-03 Markov E=    -399.4870511     t=   346656.2
Qu      87525 E=     -384.7063106597 steps=  765 RMS= 0.89228E-03 Markov E=    -399.4870511     t=   346658.7
Qu      87526 E=     -399.4870651295 steps=  449 RMS= 0.88818E-03 Markov E=    -399.4870511     t=   346660.0
Qu      87527 E=     -399.4870284152 steps=  532 RMS= 0.91941E-03 Markov E=    -399.4870651     t=   346661.6
Qu      87528 E=     -394.6142545086 steps=  689 RMS= 0.88669E-03 Markov E=    -399.4870284     t=   346663.9
Qu      87529 E=     -393.3478567070 steps=  850 RMS= 0.89315E-03 Markov E=    -399.4870284     t=   346666.8
WARNING - Quench   87530  did not converge
Qu      87530 E=  1225650.5129350460 steps=10000 RMS=  1.0044     Markov E=    -399.4870284     t=   346711.5
Qu      87531 E=     -393.6276445002 steps=  623 RMS= 0.66340E-03 Markov E=    -399.4870284     t=   346713.5
WARNING - Quench   87532  did not converge
Qu      87532 E=  1455099.2965214370 steps=10000 RMS=  5.1864     Markov E=    -399.4870284     t=   346758.8
Qu      87533 E=     -390.5656435973 steps=  873 RMS= 0.90533E-03 Markov E=    -399.4870284     t=   346761.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87534  did not converge
Qu      87534 E=  1063714.7536441110 steps= 7868 RMS= 0.14517E-01 Markov E=    -399.4870284     t=   346797.6
Qu      87535 E=     -393.5092549933 steps=  548 RMS= 0.78237E-03 Markov E=    -399.4870284     t=   346799.3
Qu      87536 E=     -394.5358762220 steps=  970 RMS= 0.97356E-03 Markov E=    -399.4870284     t=   346802.6
Qu      87537 E=     -386.3882231904 steps=  848 RMS= 0.93310E-03 Markov E=    -399.4870284     t=   346805.6
Qu      87538 E=     -389.5855543642 steps=  807 RMS= 0.82776E-03 Markov E=    -399.4870284     t=   346808.4
Qu      87539 E=     -394.7113307144 steps=  784 RMS= 0.87296E-03 Markov E=    -399.4870284     t=   346811.1
Qu      87540 E=     -393.6276298882 steps=  641 RMS= 0.98228E-03 Markov E=    -399.4870284     t=   346813.2
Qu      87541 E=     -399.4870047611 steps=  267 RMS= 0.99871E-03 Markov E=    -399.4870284     t=   346813.8
Qu      87542 E=     -399.4870545138 steps=  496 RMS= 0.78370E-03 Markov E=    -399.4870048     t=   346815.3
Qu      87543 E=     -384.0754774181 steps=  857 RMS= 0.70960E-03 Markov E=    -399.4870545     t=   346818.3
Qu      87544 E=     -393.9121114571 steps=  827 RMS= 0.73012E-03 Markov E=    -399.4870545     t=   346821.0
Qu      87545 E=     -377.5532217669 steps= 1001 RMS= 0.88971E-03 Markov E=    -399.4870545     t=   346824.7
Qu      87546 E=     -392.5229348410 steps=  876 RMS= 0.88367E-03 Markov E=    -399.4870545     t=   346827.7
Qu      87547 E=     -393.4031910388 steps=  669 RMS= 0.78649E-03 Markov E=    -399.4870545     t=   346829.9
Qu      87548 E=     -393.6276293017 steps=  520 RMS= 0.76084E-03 Markov E=    -399.4870545     t=   346831.5
Qu      87549 E=     -399.4870678019 steps=  571 RMS= 0.99009E-03 Markov E=    -399.4870545     t=   346833.3
Qu      87550 E=     -392.4656959589 steps=  810 RMS= 0.88589E-03 Markov E=    -399.4870678     t=   346836.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      87551 E=     -396.6156173364 steps=  523 RMS= 0.76403E-03 Markov E=    -399.4870678     t=   346837.6
Qu      87552 E=     -382.7839861344 steps=  678 RMS= 0.96610E-03 Markov E=    -399.4870678     t=   346839.8
Qu      87553 E=     -393.6276386847 steps=  662 RMS= 0.63752E-03 Markov E=    -399.4870678     t=   346842.0
WARNING - Quench   87554  did not converge
Qu      87554 E=  1063710.4027815410 steps=10000 RMS= 0.22372E-01 Markov E=    -399.4870678     t=   346887.8
WARNING - Quench   87555  did not converge
Qu      87555 E=  1063060.3250557860 steps=10000 RMS= 0.14585     Markov E=    -399.4870678     t=   346932.9
Qu      87556 E=     -371.3147266839 steps=  943 RMS= 0.83280E-03 Markov E=    -399.4870678     t=   346936.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87557  did not converge
Qu      87557 E=     -392.2154631557 steps=  990 RMS= 0.18303E-02 Markov E=    -399.4870678     t=   346939.8
Qu      87558 E=     -393.6530678301 steps=  789 RMS= 0.78312E-03 Markov E=    -399.4870678     t=   346942.4
Qu      87559 E=     -381.2107087570 steps=  809 RMS= 0.99522E-03 Markov E=    -399.4870678     t=   346945.0
Qu      87560 E=     2976.0967489258 steps=  852 RMS= 0.63808E-03 Markov E=    -399.4870678     t=   346948.1
Qu      87561 E=     -385.8629739565 steps=  663 RMS= 0.74063E-03 Markov E=    -399.4870678     t=   346950.3
WARNING - Quench   87562  did not converge
Qu      87562 E=   940043.6464460751 steps=10000 RMS=  2.3846     Markov E=    -399.4870678     t=   346994.6
Qu      87563 E=     -402.2945956191 steps=  773 RMS= 0.83182E-03 Markov E=    -399.4870678     t=   346997.3
Qu      87564 E=     -402.2945957842 steps=  600 RMS= 0.98034E-03 Markov E=    -402.2945956     t=   346999.2
Qu      87565 E=     -391.0729076880 steps=  607 RMS= 0.58735E-03 Markov E=    -402.2945958     t=   347001.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87566  did not converge
Qu      87566 E=     -402.2962268808 steps=  992 RMS= 0.37266E-02 Markov E=    -402.2945958     t=   347004.9
Qu      87567 E=     -394.6646583152 steps=  791 RMS= 0.94806E-03 Markov E=    -402.2962269     t=   347007.6
Qu      87568 E=     -381.0356391043 steps=  631 RMS= 0.90471E-03 Markov E=    -402.2962269     t=   347009.7
Qu      87569 E=     -402.2945723396 steps=  422 RMS= 0.98971E-03 Markov E=    -402.2962269     t=   347010.9
Qu      87570 E=     -400.8259780018 steps=  611 RMS= 0.98028E-03 Markov E=    -402.2945723     t=   347012.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87571  did not converge
Qu      87571 E=     -386.1103431162 steps=  972 RMS= 0.41099E-01 Markov E=    -402.2945723     t=   347016.4
Qu      87572 E=     -402.2945468351 steps=  451 RMS= 0.92807E-03 Markov E=    -402.2945723     t=   347017.7
Qu      87573 E=     -402.3048892289 steps=  489 RMS= 0.97258E-03 Markov E=    -402.2945468     t=   347019.1
Qu      87574 E=     -402.2946017837 steps=  605 RMS= 0.98198E-03 Markov E=    -402.3048892     t=   347021.0
Qu      87575 E=     -397.4155311526 steps=  488 RMS= 0.77247E-03 Markov E=    -402.2946018     t=   347022.5
Qu      87576 E=     -402.2950605258 steps=  571 RMS= 0.67595E-03 Markov E=    -402.2946018     t=   347024.2
Qu      87577 E=     -381.3047199030 steps=  794 RMS= 0.84027E-03 Markov E=    -402.2950605     t=   347026.9
Qu      87578 E=     -389.8244288841 steps=  477 RMS= 0.96675E-03 Markov E=    -402.2950605     t=   347028.3
Qu      87579 E=     -402.3298898755 steps=  885 RMS= 0.90240E-03 Markov E=    -402.2950605     t=   347031.4
Qu      87580 E=     -391.7171168391 steps=  750 RMS= 0.92861E-03 Markov E=    -402.3298899     t=   347033.8
Qu      87581 E=     -392.0203598542 steps=  479 RMS= 0.93930E-03 Markov E=    -402.3298899     t=   347035.2
Qu      87582 E=     -382.7414130547 steps=  657 RMS= 0.97157E-03 Markov E=    -402.3298899     t=   347037.3
Qu      87583 E=     -384.3073661534 steps=  742 RMS= 0.96836E-03 Markov E=    -402.3298899     t=   347039.7
Qu      87584 E=     -402.2967346682 steps=  707 RMS= 0.65604E-03 Markov E=    -402.3298899     t=   347042.1
Qu      87585 E=     -394.9341004150 steps=  946 RMS= 0.85560E-03 Markov E=    -402.2967347     t=   347045.5
Qu      87586 E=     -396.9691558111 steps=  415 RMS= 0.94809E-03 Markov E=    -402.2967347     t=   347046.6
Qu      87587 E=     -401.6573458255 steps=  612 RMS= 0.82328E-03 Markov E=    -402.2967347     t=   347048.6
Qu      87588 E=     -401.6573325791 steps=  460 RMS= 0.90821E-03 Markov E=    -401.6573458     t=   347049.9
Qu      87589 E=     -400.2914360379 steps=  984 RMS= 0.98103E-03 Markov E=    -401.6573326     t=   347053.4
Qu      87590 E=     -394.9555557087 steps=  582 RMS= 0.86669E-03 Markov E=    -401.6573326     t=   347055.3
Qu      87591 E=     -401.6629486815 steps=  760 RMS= 0.92813E-03 Markov E=    -401.6573326     t=   347057.9
Qu      87592 E=     -400.1367225556 steps=  475 RMS= 0.93151E-03 Markov E=    -401.6629487     t=   347059.3
Qu      87593 E=     -398.3324197012 steps=  560 RMS= 0.78620E-03 Markov E=    -400.1367226     t=   347061.0
Qu      87594 E=     -399.1901268693 steps=  570 RMS= 0.88817E-03 Markov E=    -398.3324197     t=   347062.9
Qu      87595 E=     -390.9481293354 steps=  559 RMS= 0.85281E-03 Markov E=    -399.1901269     t=   347064.6
Qu      87596 E=     -396.1572302030 steps=  532 RMS= 0.76504E-03 Markov E=    -399.1901269     t=   347066.3
Qu      87597 E=     -392.6269109363 steps=  615 RMS= 0.88683E-03 Markov E=    -396.1572302     t=   347068.4
Qu      87598 E=     -393.7148434176 steps=  663 RMS= 0.93636E-03 Markov E=    -396.1572302     t=   347070.5
Qu      87599 E=     -395.9329611404 steps=  527 RMS= 0.77841E-03 Markov E=    -396.1572302     t=   347072.2
Qu      87600 E=     -392.0724566529 steps=  600 RMS= 0.92747E-03 Markov E=    -395.9329611     t=   347074.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      87601 E=     -373.9414960724 steps=  734 RMS= 0.97061E-03 Markov E=    -395.9329611     t=   347076.6
Qu      87602 E=     -392.0723814388 steps=  705 RMS= 0.88150E-03 Markov E=    -395.9329611     t=   347079.0
Qu      87603 E=     -395.9328319348 steps=  351 RMS= 0.79085E-03 Markov E=    -395.9329611     t=   347079.9
WARNING - Quench   87604  did not converge
Qu      87604 E=   406329.5995109995 steps=10000 RMS= 0.20072     Markov E=    -395.9328319     t=   347120.9
Qu      87605 E=     -397.9911950636 steps=  566 RMS= 0.95103E-03 Markov E=    -395.9328319     t=   347122.7
Qu      87606 E=     -389.5598350717 steps=  774 RMS= 0.86495E-03 Markov E=    -397.9911951     t=   347125.4
Qu      87607 E=     -391.9721747487 steps=  609 RMS= 0.98174E-03 Markov E=    -397.9911951     t=   347127.3
Qu      87608 E=     -397.9655435749 steps=  860 RMS= 0.91681E-03 Markov E=    -397.9911951     t=   347130.4
Qu      87609 E=     -386.2669656273 steps=  507 RMS= 0.88730E-03 Markov E=    -397.9655436     t=   347131.9
Qu      87610 E=     -392.4970469402 steps=  463 RMS= 0.77719E-03 Markov E=    -397.9655436     t=   347133.2
Qu      87611 E=     -380.3438499112 steps=  622 RMS= 0.90722E-03 Markov E=    -397.9655436     t=   347135.1
Qu      87612 E=     -396.8442088072 steps=  634 RMS= 0.72437E-03 Markov E=    -397.9655436     t=   347137.2
Qu      87613 E=     -394.2245761773 steps=  715 RMS= 0.92992E-03 Markov E=    -397.9655436     t=   347139.6
Qu      87614 E=     -398.2552679033 steps=  426 RMS= 0.85577E-03 Markov E=    -397.9655436     t=   347140.8
Qu      87615 E=     -397.4608871582 steps=  543 RMS= 0.87155E-03 Markov E=    -398.2552679     t=   347142.4
Qu      87616 E=     -383.7590069167 steps=  739 RMS= 0.99463E-03 Markov E=    -398.2552679     t=   347144.9
Qu      87617 E=     -394.9973289982 steps=  545 RMS= 0.94552E-03 Markov E=    -398.2552679     t=   347146.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87618  did not converge
Qu      87618 E=     -395.1804956921 steps=  994 RMS=  1.8297     Markov E=    -398.2552679     t=   347150.3
Qu      87619 E=     -392.2798979289 steps=  719 RMS= 0.97162E-03 Markov E=    -395.1804957     t=   347152.8
Qu      87620 E=     -393.3210648422 steps=  610 RMS= 0.78493E-03 Markov E=    -395.1804957     t=   347154.8
Qu      87621 E=     -374.9086359566 steps=  598 RMS= 0.94033E-03 Markov E=    -395.1804957     t=   347156.7
Qu      87622 E=     -374.5135318947 steps=  738 RMS= 0.79426E-03 Markov E=    -395.1804957     t=   347159.1
Qu      87623 E=     -401.8526007321 steps=  668 RMS= 0.84851E-03 Markov E=    -395.1804957     t=   347161.3
Qu      87624 E=     -391.8047974864 steps=  845 RMS= 0.73654E-03 Markov E=    -401.8526007     t=   347164.3
Qu      87625 E=     -397.9819314573 steps=  559 RMS= 0.79445E-03 Markov E=    -401.8526007     t=   347166.1
Qu      87626 E=     -379.0211955662 steps=  738 RMS= 0.99830E-03 Markov E=    -401.8526007     t=   347168.5
Qu      87627 E=     -392.2344501012 steps=  465 RMS= 0.88637E-03 Markov E=    -401.8526007     t=   347169.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87628  did not converge
Qu      87628 E=     -396.5000285184 steps=  983 RMS= 0.50906E-02 Markov E=    -401.8526007     t=   347173.4
Qu      87629 E=     -393.3211032254 steps=  898 RMS= 0.58887E-03 Markov E=    -401.8526007     t=   347176.6
Qu      87630 E=     -386.6890186628 steps= 1071 RMS= 0.96572E-03 Markov E=    -401.8526007     t=   347180.6
Qu      87631 E=     -388.4268440064 steps=  632 RMS= 0.94225E-03 Markov E=    -401.8526007     t=   347182.6
Qu      87632 E=     -380.9138694103 steps=  776 RMS= 0.95197E-03 Markov E=    -401.8526007     t=   347185.3
Qu      87633 E=     -381.3912896905 steps=  494 RMS= 0.90970E-03 Markov E=    -401.8526007     t=   347186.6
Qu      87634 E=     -381.2388515047 steps=  706 RMS= 0.89984E-03 Markov E=    -401.8526007     t=   347188.9
Qu      87635 E=     -397.9818101174 steps=  391 RMS= 0.81341E-03 Markov E=    -401.8526007     t=   347190.0
Qu      87636 E=     -393.3798779465 steps=  756 RMS= 0.85292E-03 Markov E=    -401.8526007     t=   347192.5
Qu      87637 E=     -401.5964408429 steps=  460 RMS= 0.97733E-03 Markov E=    -401.8526007     t=   347193.8
Qu      87638 E=     -401.5964388487 steps=  554 RMS= 0.95857E-03 Markov E=    -401.5964408     t=   347195.6
Qu      87639 E=     -398.1269704320 steps=  573 RMS= 0.91603E-03 Markov E=    -401.5964388     t=   347197.4
Qu      87640 E=     -395.8704503048 steps=  872 RMS= 0.65704E-03 Markov E=    -401.5964388     t=   347200.4
Qu      87641 E=     -373.8312664831 steps=  628 RMS= 0.90664E-03 Markov E=    -401.5964388     t=   347202.4
Qu      87642 E=     -379.0309562771 steps=  918 RMS= 0.83079E-03 Markov E=    -401.5964388     t=   347205.7
Qu      87643 E=     -398.1267834617 steps=  428 RMS= 0.96601E-03 Markov E=    -401.5964388     t=   347206.8
Qu      87644 E=     -399.3480161849 steps=  698 RMS= 0.82029E-03 Markov E=    -401.5964388     t=   347209.2
Qu      87645 E=     -394.3488502589 steps=  876 RMS= 0.82921E-03 Markov E=    -401.5964388     t=   347212.3
Qu      87646 E=     -390.5467131711 steps=  861 RMS= 0.71555E-03 Markov E=    -401.5964388     t=   347215.2
Qu      87647 E=     -394.3488235902 steps=  723 RMS= 0.77602E-03 Markov E=    -401.5964388     t=   347217.7
Qu      87648 E=     -397.4978642023 steps=  481 RMS= 0.98605E-03 Markov E=    -401.5964388     t=   347219.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87649  did not converge
Qu      87649 E=     -393.6064142693 steps=  989 RMS= 0.20334E-01 Markov E=    -401.5964388     t=   347222.7
Qu      87650 E=     -396.8256535079 steps= 1117 RMS= 0.84208E-03 Markov E=    -401.5964388     t=   347226.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      87651 E=     -378.0539437169 steps=  499 RMS= 0.77739E-03 Markov E=    -401.5964388     t=   347228.4
Qu      87652 E=     -401.8529766409 steps= 1011 RMS= 0.77218E-03 Markov E=    -401.5964388     t=   347232.2
Qu      87653 E=     -393.9083989524 steps=  770 RMS= 0.90279E-03 Markov E=    -401.8529766     t=   347234.7
Qu      87654 E=     -384.8256589659 steps=  716 RMS= 0.94187E-03 Markov E=    -401.8529766     t=   347237.0
Qu      87655 E=     -398.9813954442 steps=  471 RMS= 0.58333E-03 Markov E=    -401.8529766     t=   347238.4
Qu      87656 E=     -381.3816550741 steps=  722 RMS= 0.91079E-03 Markov E=    -401.8529766     t=   347240.7
Qu      87657 E=     -398.2552743359 steps=  457 RMS= 0.81398E-03 Markov E=    -401.8529766     t=   347242.0
Qu      87658 E=     -396.3908111232 steps=  624 RMS= 0.76823E-03 Markov E=    -401.8529766     t=   347244.1
Qu      87659 E=     -381.1068544867 steps=  604 RMS= 0.76081E-03 Markov E=    -401.8529766     t=   347246.0
Qu      87660 E=     -395.1081399111 steps=  790 RMS= 0.96024E-03 Markov E=    -401.8529766     t=   347248.8
Qu      87661 E=     -392.5651835139 steps=  823 RMS= 0.93226E-03 Markov E=    -401.8529766     t=   347251.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87662  did not converge
Qu      87662 E=     -398.0689103825 steps=  989 RMS= 0.31526E-01 Markov E=    -401.8529766     t=   347255.2
Qu      87663 E=     -398.2552436438 steps=  438 RMS= 0.92517E-03 Markov E=    -401.8529766     t=   347256.4
Qu      87664 E=     -379.9071477519 steps=  689 RMS= 0.97658E-03 Markov E=    -401.8529766     t=   347258.6
Qu      87665 E=     -388.6992484425 steps=  953 RMS= 0.73166E-03 Markov E=    -401.8529766     t=   347262.0
WARNING - Quench   87666  did not converge
Qu      87666 E=   971343.1710586763 steps=10000 RMS= 0.70180     Markov E=    -401.8529766     t=   347305.0
Qu      87667 E=     -401.8529511759 steps=  502 RMS= 0.95677E-03 Markov E=    -401.8529766     t=   347306.5
Qu      87668 E=     -398.2817415975 steps=  675 RMS= 0.93552E-03 Markov E=    -401.8529512     t=   347308.8
Qu      87669 E=     -398.2552579426 steps=  522 RMS= 0.95545E-03 Markov E=    -401.8529512     t=   347310.3
Qu      87670 E=     -402.4015710027 steps=  835 RMS= 0.99639E-03 Markov E=    -401.8529512     t=   347313.2
Qu      87671 E=     -394.2740074760 steps=  651 RMS= 0.84987E-03 Markov E=    -402.4015710     t=   347315.4
Qu      87672 E=     -392.9214233965 steps=  745 RMS= 0.66050E-03 Markov E=    -402.4015710     t=   347317.9
Qu      87673 E=     -390.8682341402 steps=  791 RMS= 0.82534E-03 Markov E=    -402.4015710     t=   347320.6
Qu      87674 E=     -398.0947358700 steps=  576 RMS= 0.95169E-03 Markov E=    -402.4015710     t=   347322.4
Qu      87675 E=     -389.7149400884 steps=  663 RMS= 0.82644E-03 Markov E=    -402.4015710     t=   347324.6
Qu      87676 E=     -402.4015252697 steps=  416 RMS= 0.89652E-03 Markov E=    -402.4015710     t=   347325.7
Qu      87677 E=     -394.9182999659 steps=  814 RMS= 0.86966E-03 Markov E=    -402.4015253     t=   347328.5
Qu      87678 E=     -402.4015550756 steps=  569 RMS= 0.67152E-03 Markov E=    -402.4015253     t=   347330.3
Qu      87679 E=     -393.3798203160 steps=  542 RMS= 0.97049E-03 Markov E=    -402.4015551     t=   347332.0
Qu      87680 E=     -403.8580764172 steps= 1059 RMS= 0.99510E-03 Markov E=    -402.4015551     t=   347335.9
Qu      87681 E=     -379.9174883711 steps=  830 RMS= 0.47983E-03 Markov E=    -403.8580764     t=   347338.7
Qu      87682 E=     -403.8666771828 steps=  986 RMS= 0.59316E-03 Markov E=    -403.8580764     t=   347342.3
Qu      87683 E=     -386.2103251053 steps=  831 RMS= 0.94602E-03 Markov E=    -403.8666772     t=   347345.2
Qu      87684 E=     -388.1973847270 steps= 1021 RMS= 0.60267E-03 Markov E=    -403.8666772     t=   347349.1
Qu      87685 E=     2099.1803722317 steps=  591 RMS= 0.96315E-03 Markov E=    -403.8666772     t=   347351.0
Qu      87686 E=     -385.4085196823 steps= 1270 RMS= 0.99668E-03 Markov E=    -403.8666772     t=   347355.8
Qu      87687 E=     2108.5443530638 steps=  703 RMS= 0.84967E-03 Markov E=    -403.8666772     t=   347358.2
Qu      87688 E=     -403.8581828072 steps=  431 RMS= 0.90935E-03 Markov E=    -403.8666772     t=   347359.4
Qu      87689 E=     -403.8581706463 steps=  391 RMS= 0.92439E-03 Markov E=    -403.8581828     t=   347360.5
Qu      87690 E=     -387.6356597985 steps=  837 RMS= 0.82359E-03 Markov E=    -403.8581706     t=   347363.4
Qu      87691 E=     -395.8871352178 steps=  601 RMS= 0.99785E-03 Markov E=    -403.8581706     t=   347365.3
Qu      87692 E=     -391.7415372392 steps=  598 RMS= 0.92506E-03 Markov E=    -403.8581706     t=   347367.3
Qu      87693 E=     -397.1383227874 steps= 1096 RMS= 0.86037E-03 Markov E=    -403.8581706     t=   347371.4
Qu      87694 E=     -400.1661388386 steps=  795 RMS= 0.96382E-03 Markov E=    -403.8581706     t=   347374.2
Qu      87695 E=     -400.3038617185 steps=  644 RMS= 0.84642E-03 Markov E=    -403.8581706     t=   347376.3
Qu      87696 E=     -386.3500624005 steps=  767 RMS= 0.98892E-03 Markov E=    -403.8581706     t=   347378.9
Qu      87697 E=     -403.8581675468 steps=  414 RMS= 0.91927E-03 Markov E=    -403.8581706     t=   347380.1
Qu      87698 E=     -389.4036197614 steps=  877 RMS= 0.97194E-03 Markov E=    -403.8581675     t=   347383.2
Qu      87699 E=     -384.5659671431 steps=  709 RMS= 0.90565E-03 Markov E=    -403.8581675     t=   347385.6
Qu      87700 E=     -394.0645522886 steps=  961 RMS= 0.95670E-03 Markov E=    -403.8581675     t=   347389.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      87701 E=     3313.9326897779 steps=  664 RMS= 0.88564E-03 Markov E=    -403.8581675     t=   347391.4
Qu      87702 E=     -392.1258272373 steps=  469 RMS= 0.93630E-03 Markov E=    -403.8581675     t=   347392.8
Qu      87703 E=     -382.5544797044 steps=  843 RMS= 0.99199E-03 Markov E=    -403.8581675     t=   347395.7
Qu      87704 E=     -399.1740516957 steps=  406 RMS= 0.94370E-03 Markov E=    -403.8581675     t=   347396.8
Qu      87705 E=     -397.6568908189 steps=  786 RMS= 0.97996E-03 Markov E=    -403.8581675     t=   347399.5
Qu      87706 E=     -399.1741215051 steps= 1060 RMS= 0.95239E-03 Markov E=    -403.8581675     t=   347403.3
Qu      87707 E=     -398.9550793182 steps=  543 RMS= 0.92868E-03 Markov E=    -403.8581675     t=   347405.0
Qu      87708 E=     -383.6049272244 steps=  672 RMS= 0.79618E-03 Markov E=    -403.8581675     t=   347407.2
Qu      87709 E=     -386.2104973966 steps=  899 RMS= 0.52199E-03 Markov E=    -403.8581675     t=   347410.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87710  did not converge
Qu      87710 E=     -386.1212594383 steps=  985 RMS= 0.40800E+13 Markov E=    -403.8581675     t=   347413.7
Qu      87711 E=     -386.2152561882 steps= 1480 RMS= 0.82661E-03 Markov E=    -403.8581675     t=   347419.2
Qu      87712 E=     -403.8581780884 steps=  483 RMS= 0.70569E-03 Markov E=    -403.8581675     t=   347420.6
Qu      87713 E=     -395.8855115167 steps=  510 RMS= 0.92133E-03 Markov E=    -403.8581781     t=   347422.2
Qu      87714 E=     -403.8581751504 steps=  544 RMS= 0.96108E-03 Markov E=    -403.8581781     t=   347423.9
Qu      87715 E=     -399.1741237240 steps=  452 RMS= 0.99312E-03 Markov E=    -403.8581752     t=   347425.2
Qu      87716 E=     -393.3767047523 steps=  616 RMS= 0.75362E-03 Markov E=    -403.8581752     t=   347427.2
Qu      87717 E=     -382.1186731316 steps=  634 RMS= 0.99705E-03 Markov E=    -403.8581752     t=   347429.3
WARNING - Quench   87718  did not converge
Qu      87718 E=  2740822.3854746030 steps=10000 RMS= 0.93074     Markov E=    -403.8581752     t=   347473.8
Qu      87719 E=     -399.1741136497 steps=  464 RMS= 0.89633E-03 Markov E=    -403.8581752     t=   347475.2
Qu      87720 E=     -403.8581649389 steps=  476 RMS= 0.87252E-03 Markov E=    -403.8581752     t=   347476.6
Qu      87721 E=     -403.8581595094 steps=  446 RMS= 0.73968E-03 Markov E=    -403.8581649     t=   347477.8
Qu      87722 E=     -399.1741248570 steps=  502 RMS= 0.94868E-03 Markov E=    -403.8581595     t=   347479.4
Qu      87723 E=     -403.8582201946 steps=  743 RMS= 0.99991E-03 Markov E=    -403.8581595     t=   347481.9
Qu      87724 E=     -380.7377029292 steps=  684 RMS= 0.93548E-03 Markov E=    -403.8582202     t=   347484.2
Qu      87725 E=     -380.6612409249 steps=  707 RMS= 0.97589E-03 Markov E=    -403.8582202     t=   347486.4
Qu      87726 E=     -403.3694972166 steps=  911 RMS= 0.85311E-03 Markov E=    -403.8582202     t=   347489.7
Qu      87727 E=     -391.9180247980 steps=  412 RMS= 0.81697E-03 Markov E=    -403.3694972     t=   347490.8
Qu      87728 E=     -383.3363023549 steps=  919 RMS= 0.93309E-03 Markov E=    -403.3694972     t=   347494.1
Qu      87729 E=     -403.3694660280 steps=  379 RMS= 0.97036E-03 Markov E=    -403.3694972     t=   347495.1
Qu      87730 E=     -397.6611985091 steps=  821 RMS= 0.99625E-03 Markov E=    -403.3694660     t=   347498.0
Qu      87731 E=     -370.4805211015 steps=  688 RMS= 0.94021E-03 Markov E=    -403.3694660     t=   347500.3
Qu      87732 E=     -387.6381297122 steps=  597 RMS= 0.90183E-03 Markov E=    -403.3694660     t=   347502.2
Qu      87733 E=     -403.3694890867 steps=  402 RMS= 0.87500E-03 Markov E=    -403.3694660     t=   347503.3
Qu      87734 E=     -403.8581463845 steps=  428 RMS= 0.99247E-03 Markov E=    -403.3694891     t=   347504.5
Qu      87735 E=     -399.1741105580 steps=  595 RMS= 0.82789E-03 Markov E=    -403.8581464     t=   347506.5
Qu      87736 E=     2945.9233162814 steps=  789 RMS= 0.84966E-03 Markov E=    -403.8581464     t=   347509.1
Qu      87737 E=     -386.8894604002 steps=  708 RMS= 0.96654E-03 Markov E=    -403.8581464     t=   347511.4
Qu      87738 E=     -399.1831532891 steps=  757 RMS= 0.62300E-03 Markov E=    -403.8581464     t=   347513.9
Qu      87739 E=     -393.2505501851 steps=  683 RMS= 0.79955E-03 Markov E=    -403.8581464     t=   347516.2
Qu      87740 E=     -403.8581629910 steps=  389 RMS= 0.98361E-03 Markov E=    -403.8581464     t=   347517.2
Qu      87741 E=     -399.1741279454 steps=  507 RMS= 0.83154E-03 Markov E=    -403.8581630     t=   347518.8
Qu      87742 E=     -389.1103267745 steps=  971 RMS= 0.92946E-03 Markov E=    -403.8581630     t=   347522.3
Qu      87743 E=     -390.5640067504 steps=  912 RMS= 0.68710E-03 Markov E=    -403.8581630     t=   347525.5
Qu      87744 E=     -393.5935639608 steps=  737 RMS= 0.78828E-03 Markov E=    -403.8581630     t=   347528.0
Qu      87745 E=     -388.9327733042 steps=  479 RMS= 0.86668E-03 Markov E=    -403.8581630     t=   347529.4
Qu      87746 E=     -376.9629722311 steps=  894 RMS= 0.76104E-03 Markov E=    -403.8581630     t=   347532.5
Qu      87747 E=     -399.1571744355 steps=  586 RMS= 0.91193E-03 Markov E=    -403.8581630     t=   347534.4
Qu      87748 E=     -394.4793036854 steps=  661 RMS= 0.62020E-03 Markov E=    -403.8581630     t=   347536.6
Qu      87749 E=     -401.0882079037 steps=  469 RMS= 0.96307E-03 Markov E=    -403.8581630     t=   347537.9
Qu      87750 E=     -399.0581880075 steps=  417 RMS= 0.80715E-03 Markov E=    -403.8581630     t=   347539.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      87751 E=     -403.8581570176 steps=  703 RMS= 0.89174E-03 Markov E=    -399.0581880     t=   347541.5
Qu      87752 E=     -403.8581576971 steps=  447 RMS= 0.87069E-03 Markov E=    -403.8581570     t=   347542.8
Qu      87753 E=     -387.4481505963 steps=  478 RMS= 0.96630E-03 Markov E=    -403.8581577     t=   347544.2
Qu      87754 E=     -403.8581683858 steps=  380 RMS= 0.85297E-03 Markov E=    -403.8581577     t=   347545.2
Qu      87755 E=     -403.8581695714 steps=  445 RMS= 0.96445E-03 Markov E=    -403.8581684     t=   347546.5
Qu      87756 E=     -403.8581509727 steps=  689 RMS= 0.99812E-03 Markov E=    -403.8581696     t=   347548.9
Qu      87757 E=     -403.8581710452 steps=  419 RMS= 0.83642E-03 Markov E=    -403.8581510     t=   347550.0
Qu      87758 E=   147676.5039933198 steps= 5246 RMS= 0.67990E-03 Markov E=    -403.8581710     t=   347573.0
Qu      87759 E=     -403.8581683813 steps=  469 RMS= 0.91268E-03 Markov E=    -403.8581710     t=   347574.4
Qu      87760 E=     -403.8581605955 steps=  376 RMS= 0.81777E-03 Markov E=    -403.8581684     t=   347575.4
Qu      87761 E=     -399.1740887079 steps=  376 RMS= 0.93286E-03 Markov E=    -403.8581606     t=   347576.5
Qu      87762 E=     -387.2763211136 steps=  817 RMS= 0.80737E-03 Markov E=    -403.8581606     t=   347579.3
Qu      87763 E=     -383.9230106134 steps=  953 RMS= 0.75406E-03 Markov E=    -403.8581606     t=   347582.7
Qu      87764 E=     -399.1741190554 steps=  557 RMS= 0.82384E-03 Markov E=    -403.8581606     t=   347584.5
Qu      87765 E=     -396.8490481843 steps=  649 RMS= 0.87517E-03 Markov E=    -403.8581606     t=   347586.6
Qu      87766 E=     -382.8174433122 steps=  886 RMS= 0.78336E-03 Markov E=    -403.8581606     t=   347589.8
Qu      87767 E=     -385.7271062435 steps=  482 RMS= 0.97359E-03 Markov E=    -403.8581606     t=   347591.2
Qu      87768 E=     -393.5935872970 steps=  485 RMS= 0.79258E-03 Markov E=    -403.8581606     t=   347592.6
Qu      87769 E=     -394.3509936165 steps=  617 RMS= 0.95870E-03 Markov E=    -403.8581606     t=   347594.6
Qu      87770 E=     -399.1773628271 steps=  542 RMS= 0.98912E-03 Markov E=    -403.8581606     t=   347596.3
Qu      87771 E=     -394.0992266448 steps=  557 RMS= 0.84997E-03 Markov E=    -403.8581606     t=   347598.1
Qu      87772 E=     2109.5728887773 steps=  650 RMS= 0.70559E-03 Markov E=    -403.8581606     t=   347600.2
Qu      87773 E=     -374.5861843223 steps=  792 RMS= 0.86294E-03 Markov E=    -403.8581606     t=   347602.9
Qu      87774 E=     -385.2539700351 steps=  861 RMS= 0.71790E-03 Markov E=    -403.8581606     t=   347605.9
Qu      87775 E=     -399.1740962055 steps=  381 RMS= 0.95866E-03 Markov E=    -403.8581606     t=   347607.0
WARNING - Quench   87776  did not converge
Qu      87776 E=  1740586.2665741660 steps=10000 RMS=  3.1520     Markov E=    -403.8581606     t=   347651.6
Qu      87777 E=     -399.9034496685 steps=  494 RMS= 0.76845E-03 Markov E=    -403.8581606     t=   347653.1
Qu      87778 E=     -387.9631354113 steps=  658 RMS= 0.80539E-03 Markov E=    -403.8581606     t=   347655.3
WARNING - Quench   87779  did not converge
Qu      87779 E=   419329.3805797129 steps=10000 RMS=  1.1725     Markov E=    -403.8581606     t=   347698.5
Qu      87780 E=     -403.8581420706 steps=  710 RMS= 0.72082E-03 Markov E=    -403.8581606     t=   347701.0
Qu      87781 E=     2103.1919526030 steps=  792 RMS= 0.94444E-03 Markov E=    -403.8581421     t=   347703.8
Qu      87782 E=     4471.5880575002 steps= 1004 RMS= 0.90034E-03 Markov E=    -403.8581421     t=   347707.4
Qu      87783 E=     -403.8581567278 steps=  326 RMS= 0.97935E-03 Markov E=    -403.8581421     t=   347708.2
Qu      87784 E=     -403.8581658343 steps=  647 RMS= 0.62777E-03 Markov E=    -403.8581567     t=   347710.4
Qu      87785 E=     -403.8581837342 steps=  568 RMS= 0.98035E-03 Markov E=    -403.8581658     t=   347712.3
Qu      87786 E=     -393.5935710280 steps=  466 RMS= 0.99504E-03 Markov E=    -403.8581837     t=   347713.6
Qu      87787 E=     -403.8581456103 steps=  336 RMS= 0.78880E-03 Markov E=    -403.8581837     t=   347714.5
Qu      87788 E=     -403.5321905341 steps=  923 RMS= 0.96955E-03 Markov E=    -403.8581456     t=   347717.8
Qu      87789 E=     -402.9658339347 steps=  481 RMS= 0.90584E-03 Markov E=    -403.5321905     t=   347719.2
Qu      87790 E=     -398.2230576340 steps=  572 RMS= 0.89532E-03 Markov E=    -403.5321905     t=   347721.0
Qu      87791 E=     -389.0937573949 steps=  959 RMS= 0.98074E-03 Markov E=    -403.5321905     t=   347724.5
Qu      87792 E=     -403.1234052458 steps=  722 RMS= 0.80081E-03 Markov E=    -403.5321905     t=   347727.0
Qu      87793 E=     -398.1238806934 steps=  613 RMS= 0.82740E-03 Markov E=    -403.1234052     t=   347729.0
Qu      87794 E=     -388.4046614611 steps=  478 RMS= 0.94778E-03 Markov E=    -403.1234052     t=   347730.4
Qu      87795 E=     -402.8336105291 steps=  630 RMS= 0.90430E-03 Markov E=    -403.1234052     t=   347732.5
Qu      87796 E=     -407.6965444091 steps=  466 RMS= 0.95894E-03 Markov E=    -403.1234052     t=   347733.9
Qu      87797 E=     -403.1233909542 steps=  509 RMS= 0.92078E-03 Markov E=    -407.6965444     t=   347735.4
Qu      87798 E=     -403.1233844229 steps=  378 RMS= 0.98315E-03 Markov E=    -403.1233910     t=   347736.4
Qu      87799 E=     -379.0103983306 steps=  868 RMS= 0.95056E-03 Markov E=    -403.1233844     t=   347739.2
Qu      87800 E=     -403.1233822483 steps=  443 RMS= 0.89138E-03 Markov E=    -403.1233844     t=   347740.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      87801 E=     -403.1233994793 steps=  472 RMS= 0.94185E-03 Markov E=    -403.1233822     t=   347741.9
Qu      87802 E=     -379.8597590787 steps=  541 RMS= 0.86350E-03 Markov E=    -403.1233995     t=   347743.6
Qu      87803 E=     -403.1233909659 steps=  492 RMS= 0.81568E-03 Markov E=    -403.1233995     t=   347745.1
Qu      87804 E=     -403.1233966702 steps=  575 RMS= 0.93855E-03 Markov E=    -403.1233910     t=   347747.0
Qu      87805 E=     -403.1233975978 steps=  506 RMS= 0.71852E-03 Markov E=    -403.1233967     t=   347748.5
Qu      87806 E=     -394.4898454206 steps=  530 RMS= 0.84619E-03 Markov E=    -403.1233976     t=   347750.2
Qu      87807 E=     -407.6965616450 steps=  664 RMS= 0.96249E-03 Markov E=    -403.1233976     t=   347752.4
Qu      87808 E=     -398.9941985347 steps=  647 RMS= 0.86779E-03 Markov E=    -407.6965616     t=   347754.5
Qu      87809 E=     -396.9935457989 steps=  560 RMS= 0.97913E-03 Markov E=    -407.6965616     t=   347756.3
Qu      87810 E=     -407.6965560448 steps=  379 RMS= 0.91316E-03 Markov E=    -407.6965616     t=   347757.3
Qu      87811 E=     -403.1234035228 steps=  516 RMS= 0.98401E-03 Markov E=    -407.6965560     t=   347758.9
Qu      87812 E=     -390.4676210192 steps=  557 RMS= 0.85858E-03 Markov E=    -407.6965560     t=   347760.6
Qu      87813 E=     -403.1233779271 steps=  437 RMS= 0.87921E-03 Markov E=    -407.6965560     t=   347761.9
Qu      87814 E=     -403.1233850304 steps=  432 RMS= 0.99017E-03 Markov E=    -407.6965560     t=   347763.1
Qu      87815 E=     -390.3128115170 steps=  474 RMS= 0.74096E-03 Markov E=    -407.6965560     t=   347764.5
Qu      87816 E=     -407.6727542564 steps=  411 RMS= 0.99502E-03 Markov E=    -407.6965560     t=   347765.6
Qu      87817 E=     -402.8180273134 steps=  396 RMS= 0.93024E-03 Markov E=    -407.6727543     t=   347766.7
Qu      87818 E=     -402.8180359203 steps=  422 RMS= 0.97413E-03 Markov E=    -407.6727543     t=   347767.9
Qu      87819 E=     -407.6727336051 steps=  306 RMS= 0.80961E-03 Markov E=    -407.6727543     t=   347768.6
Qu      87820 E=     -379.3991410394 steps=  858 RMS= 0.92206E-03 Markov E=    -407.6727336     t=   347771.5
Qu      87821 E=     -387.9109652970 steps=  687 RMS= 0.91920E-03 Markov E=    -407.6727336     t=   347773.8
Qu      87822 E=     -402.8177059918 steps=  491 RMS= 0.98622E-03 Markov E=    -407.6727336     t=   347775.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87823  did not converge
Qu      87823 E=     -384.8494305861 steps=  988 RMS= 0.66192E-01 Markov E=    -407.6727336     t=   347778.7
Qu      87824 E=     -402.8531038128 steps=  402 RMS= 0.98333E-03 Markov E=    -407.6727336     t=   347779.8
Qu      87825 E=     -406.6997768270 steps=  858 RMS= 0.93209E-03 Markov E=    -407.6727336     t=   347782.8
Qu      87826 E=     -402.8180266504 steps=  412 RMS= 0.90671E-03 Markov E=    -406.6997768     t=   347783.9
Qu      87827 E=   417143.4036665933 steps= 7601 RMS= 0.88498E-03 Markov E=    -406.6997768     t=   347817.1
Qu      87828 E=     -381.0930511095 steps=  793 RMS= 0.99507E-03 Markov E=    -406.6997768     t=   347819.8
Qu      87829 E=     -386.6623659071 steps=  731 RMS= 0.84629E-03 Markov E=    -406.6997768     t=   347822.3
Qu      87830 E=     3288.1340713083 steps=  744 RMS= 0.98578E-03 Markov E=    -406.6997768     t=   347825.1
Qu      87831 E=     -390.5840252268 steps=  611 RMS= 0.83903E-03 Markov E=    -406.6997768     t=   347827.4
Qu      87832 E=     -394.1785220936 steps=  600 RMS= 0.98157E-03 Markov E=    -406.6997768     t=   347829.7
Qu      87833 E=     -391.6968501768 steps=  542 RMS= 0.78411E-03 Markov E=    -406.6997768     t=   347831.6
Qu      87834 E=     -390.2631393084 steps=  943 RMS= 0.94876E-03 Markov E=    -406.6997768     t=   347835.6
Qu      87835 E=     -402.7888808617 steps=  748 RMS= 0.81136E-03 Markov E=    -406.6997768     t=   347838.5
Qu      87836 E=     -388.8572510305 steps=  642 RMS= 0.79450E-03 Markov E=    -406.6997768     t=   347841.0
Qu      87837 E=     -407.6727592812 steps=  377 RMS= 0.80795E-03 Markov E=    -406.6997768     t=   347842.1
Qu      87838 E=     -402.8180393891 steps=  417 RMS= 0.82980E-03 Markov E=    -407.6727593     t=   347843.4
Qu      87839 E=     -387.4296081652 steps=  767 RMS= 0.98371E-03 Markov E=    -407.6727593     t=   347846.6
Qu      87840 E=     -402.8180324389 steps=  443 RMS= 0.88758E-03 Markov E=    -407.6727593     t=   347848.0
Qu      87841 E=     -401.9215350176 steps=  377 RMS= 0.97669E-03 Markov E=    -407.6727593     t=   347849.1
Qu      87842 E=     -402.8180267384 steps=  441 RMS= 0.99974E-03 Markov E=    -407.6727593     t=   347850.5
Qu      87843 E=     -402.8180124066 steps=  317 RMS= 0.85756E-03 Markov E=    -407.6727593     t=   347851.4
Qu      87844 E=     -402.8180333384 steps=  475 RMS= 0.93582E-03 Markov E=    -407.6727593     t=   347853.1
Qu      87845 E=     -402.8180206056 steps=  365 RMS= 0.93304E-03 Markov E=    -407.6727593     t=   347854.1
Qu      87846 E=     -402.8232644890 steps=  597 RMS= 0.77130E-03 Markov E=    -407.6727593     t=   347856.3
Qu      87847 E=     -402.8428515207 steps=  611 RMS= 0.82550E-03 Markov E=    -407.6727593     t=   347858.6
Qu      87848 E=     -385.7573313134 steps=  692 RMS= 0.89848E-03 Markov E=    -407.6727593     t=   347861.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87849  did not converge
Qu      87849 E=   407371.6417651924 steps= 8367 RMS= 0.22571E-02 Markov E=    -407.6727593     t=   347907.6
Qu      87850 E=     -407.6727735176 steps=  426 RMS= 0.87404E-03 Markov E=    -407.6727593     t=   347908.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      87851 E=     -407.6727662797 steps=  518 RMS= 0.91827E-03 Markov E=    -407.6727735     t=   347910.8
Qu      87852 E=     -382.6951624082 steps=  741 RMS= 0.99198E-03 Markov E=    -407.6727663     t=   347913.7
Qu      87853 E=     -394.4893453759 steps=  870 RMS= 0.99001E-03 Markov E=    -407.6727663     t=   347917.4
Qu      87854 E=     -394.2266749688 steps=  427 RMS= 0.89748E-03 Markov E=    -407.6727663     t=   347918.8
Qu      87855 E=     -396.4128714085 steps=  675 RMS= 0.88315E-03 Markov E=    -407.6727663     t=   347921.4
Qu      87856 E=     -407.6727613614 steps=  409 RMS= 0.75757E-03 Markov E=    -407.6727663     t=   347922.6
Qu      87857 E=     -402.9453389135 steps=  491 RMS= 0.88459E-03 Markov E=    -407.6727614     t=   347924.3
Qu      87858 E=     -385.0958959170 steps=  984 RMS= 0.83968E-03 Markov E=    -407.6727614     t=   347928.5
Qu      87859 E=     -402.8180270326 steps=  339 RMS= 0.93905E-03 Markov E=    -407.6727614     t=   347929.5
Qu      87860 E=     -407.6727724305 steps=  427 RMS= 0.84166E-03 Markov E=    -407.6727614     t=   347930.9
Qu      87861 E=     -371.5871384739 steps=  691 RMS= 0.89819E-03 Markov E=    -407.6727724     t=   347933.4
Qu      87862 E=     -402.8180372069 steps=  429 RMS= 0.95983E-03 Markov E=    -407.6727724     t=   347934.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87863  did not converge
Qu      87863 E=      793.2500672293 steps=  178 RMS=  31.928     Markov E=    -407.6727724     t=   347936.8
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
LYS  12 in SEG  1 has failed the amide bond check with angle61.065 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      87864 E=     -407.6727551885 steps=  325 RMS= 0.95128E-03 Markov E=    -407.6727724     t=   347937.7
Qu      87865 E=     -402.8180181838 steps=  564 RMS= 0.79570E-03 Markov E=    -407.6727552     t=   347939.7
Qu      87866 E=     -402.8180413678 steps=  610 RMS= 0.78438E-03 Markov E=    -407.6727552     t=   347942.0
Qu      87867 E=     -402.8180307361 steps=  434 RMS= 0.93155E-03 Markov E=    -407.6727552     t=   347943.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87868  did not converge
Qu      87868 E=   557873.2591208315 steps= 7492 RMS= 0.91709E-02 Markov E=    -407.6727552     t=   347984.8
Qu      87869 E=     -391.2863415129 steps=  644 RMS= 0.91410E-03 Markov E=    -407.6727552     t=   347987.3
Qu      87870 E=     -395.1640923853 steps=  514 RMS= 0.89670E-03 Markov E=    -407.6727552     t=   347989.1
Qu      87871 E=     -402.8180269758 steps=  453 RMS= 0.95829E-03 Markov E=    -407.6727552     t=   347990.6
Qu      87872 E=     -392.9754662904 steps=  481 RMS= 0.95566E-03 Markov E=    -407.6727552     t=   347992.2
Qu      87873 E=     -407.6727603437 steps=  366 RMS= 0.87456E-03 Markov E=    -407.6727552     t=   347993.3
Qu      87874 E=     -407.6727733721 steps=  574 RMS= 0.92682E-03 Markov E=    -407.6727603     t=   347995.4
Qu      87875 E=     -407.1001306376 steps=  409 RMS= 0.85527E-03 Markov E=    -407.6727734     t=   347996.6
Qu      87876 E=     -395.2044254397 steps=  449 RMS= 0.84997E-03 Markov E=    -407.6727734     t=   347998.1
Qu      87877 E=     -407.6727701653 steps=  479 RMS= 0.88364E-03 Markov E=    -407.6727734     t=   347999.6
Qu      87878 E=     -395.1354677625 steps=  752 RMS= 0.76445E-03 Markov E=    -407.6727702     t=   348002.6
Qu      87879 E=     -407.6727513270 steps=  567 RMS= 0.94378E-03 Markov E=    -407.6727702     t=   348004.7
Qu      87880 E=     -407.6727734611 steps=  473 RMS= 0.84756E-03 Markov E=    -407.6727513     t=   348006.2
Qu      87881 E=     -403.0483998602 steps=  550 RMS= 0.90860E-03 Markov E=    -407.6727735     t=   348008.2
Qu      87882 E=     -384.9718081964 steps=  496 RMS= 0.95338E-03 Markov E=    -407.6727735     t=   348009.8
Qu      87883 E=     -379.6087182847 steps=  633 RMS= 0.93899E-03 Markov E=    -407.6727735     t=   348012.2
WARNING - Quench   87884  did not converge
Qu      87884 E=   968137.5278560672 steps=10000 RMS=  6.4046     Markov E=    -407.6727735     t=   348067.1
Qu      87885 E=     -407.6727660780 steps=  441 RMS= 0.95398E-03 Markov E=    -407.6727735     t=   348068.6
Qu      87886 E=     2096.7451154063 steps=  865 RMS= 0.72638E-03 Markov E=    -407.6727661     t=   348072.2
Qu      87887 E=     -406.8018093188 steps=  427 RMS= 0.97274E-03 Markov E=    -407.6727661     t=   348073.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87888  did not converge
Qu      87888 E=   557935.7005832839 steps= 8100 RMS= 0.46805E-02 Markov E=    -406.8018093     t=   348117.3
Qu      87889 E=     -385.9813263168 steps=  760 RMS= 0.72823E-03 Markov E=    -406.8018093     t=   348120.5
Qu      87890 E=     -406.8018205770 steps=  469 RMS= 0.83001E-03 Markov E=    -406.8018093     t=   348122.0
Qu      87891 E=     -388.0288377618 steps=  953 RMS= 0.99101E-03 Markov E=    -406.8018206     t=   348126.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87892  did not converge
Qu      87892 E=   407365.9977320163 steps= 9102 RMS= 0.13221E-01 Markov E=    -406.8018206     t=   348177.2
Qu      87893 E=     -401.8987276437 steps=  812 RMS= 0.99278E-03 Markov E=    -406.8018206     t=   348180.5
Qu      87894 E=     -403.1519281881 steps=  655 RMS= 0.93460E-03 Markov E=    -406.8018206     t=   348183.1
Qu      87895 E=     -403.1234054962 steps=  577 RMS= 0.93383E-03 Markov E=    -406.8018206     t=   348185.2
Qu      87896 E=     -400.0890605707 steps=  466 RMS= 0.97077E-03 Markov E=    -406.8018206     t=   348186.7
Qu      87897 E=     3285.0982003893 steps=  915 RMS= 0.83431E-03 Markov E=    -406.8018206     t=   348190.6
Qu      87898 E=     2109.7262867474 steps=  851 RMS= 0.81188E-03 Markov E=    -406.8018206     t=   348194.1
Qu      87899 E=     -403.5654696851 steps=  676 RMS= 0.83538E-03 Markov E=    -406.8018206     t=   348196.7
Qu      87900 E=     -379.4133551628 steps=  484 RMS= 0.95803E-03 Markov E=    -406.8018206     t=   348198.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      87901 E=     -388.4777943909 steps=  778 RMS= 0.96064E-03 Markov E=    -406.8018206     t=   348201.5
Qu      87902 E=     -403.4601559435 steps=  534 RMS= 0.98611E-03 Markov E=    -406.8018206     t=   348203.4
Qu      87903 E=     -386.2234933120 steps=  601 RMS= 0.93650E-03 Markov E=    -406.8018206     t=   348205.6
Qu      87904 E=     -393.8736612696 steps=  593 RMS= 0.86307E-03 Markov E=    -406.8018206     t=   348207.8
Qu      87905 E=     -380.9752613872 steps=  723 RMS= 0.96062E-03 Markov E=    -406.8018206     t=   348210.7
Qu      87906 E=     -392.9385577195 steps=  591 RMS= 0.96373E-03 Markov E=    -406.8018206     t=   348212.9
Qu      87907 E=     -406.8018225969 steps=  432 RMS= 0.77362E-03 Markov E=    -406.8018206     t=   348214.3
Qu      87908 E=     -403.4601436486 steps=  466 RMS= 0.95004E-03 Markov E=    -406.8018226     t=   348215.8
Qu      87909 E=     -403.4601453905 steps=  513 RMS= 0.67998E-03 Markov E=    -406.8018226     t=   348217.6
Qu      87910 E=     -393.7954520016 steps=  768 RMS= 0.69188E-03 Markov E=    -403.4601454     t=   348220.7
Qu      87911 E=     -389.1414200877 steps=  539 RMS= 0.92069E-03 Markov E=    -403.4601454     t=   348222.5
Qu      87912 E=     -403.4601397789 steps=  365 RMS= 0.71099E-03 Markov E=    -403.4601454     t=   348223.6
Qu      87913 E=     -395.1838414514 steps=  715 RMS= 0.82404E-03 Markov E=    -403.4601398     t=   348226.5
Qu      87914 E=     -403.4601063084 steps=  472 RMS= 0.84426E-03 Markov E=    -403.4601398     t=   348228.0
Qu      87915 E=     -392.9216289531 steps=  652 RMS= 0.96190E-03 Markov E=    -403.4601063     t=   348230.6
WARNING - Quench   87916  did not converge
Qu      87916 E=   940245.8212941664 steps=10000 RMS=  8.9381     Markov E=    -403.4601063     t=   348285.8
Qu      87917 E=     -403.4601229698 steps=  368 RMS= 0.94850E-03 Markov E=    -403.4601063     t=   348286.8
Qu      87918 E=     -406.8017980791 steps=  704 RMS= 0.88271E-03 Markov E=    -403.4601230     t=   348289.7
Qu      87919 E=   147614.3673335834 steps= 3952 RMS= 0.74533E-03 Markov E=    -406.8017981     t=   348310.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87920  did not converge
Qu      87920 E=   407368.7339063245 steps= 9846 RMS= 0.28987E-02 Markov E=    -406.8017981     t=   348365.3
Qu      87921 E=     -406.8017455342 steps=  653 RMS= 0.96362E-03 Markov E=    -406.8017981     t=   348367.9
Qu      87922 E=     -388.1713601176 steps=  708 RMS= 0.93279E-03 Markov E=    -406.8017455     t=   348370.7
Qu      87923 E=     -383.8218068499 steps=  639 RMS= 0.93308E-03 Markov E=    -406.8017455     t=   348373.2
Qu      87924 E=     -389.4253878248 steps=  652 RMS= 0.94067E-03 Markov E=    -406.8017455     t=   348375.7
Qu      87925 E=     -373.0954166880 steps=  637 RMS= 0.99633E-03 Markov E=    -406.8017455     t=   348378.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87926  did not converge
Qu      87926 E=     -387.9366568266 steps=  982 RMS= 0.57755E-02 Markov E=    -406.8017455     t=   348382.5
Qu      87927 E=     -387.4600889708 steps=  602 RMS= 0.82487E-03 Markov E=    -406.8017455     t=   348384.8
Qu      87928 E=     -383.7629277856 steps=  483 RMS= 0.90314E-03 Markov E=    -406.8017455     t=   348386.4
Qu      87929 E=     -406.8018243715 steps=  470 RMS= 0.88671E-03 Markov E=    -406.8017455     t=   348387.9
Qu      87930 E=     3283.9496806911 steps=  961 RMS= 0.92410E-03 Markov E=    -406.8018244     t=   348392.0
Qu      87931 E=     -396.2692794821 steps=  411 RMS= 0.88869E-03 Markov E=    -406.8018244     t=   348393.3
Qu      87932 E=     -403.0483657688 steps=  799 RMS= 0.88256E-03 Markov E=    -406.8018244     t=   348396.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87933  did not converge
Qu      87933 E=   557880.3487625199 steps= 5935 RMS= 0.12327E-01 Markov E=    -406.8018244     t=   348429.0
Qu      87934 E=     -367.0331617668 steps=  820 RMS= 0.93400E-03 Markov E=    -406.8018244     t=   348432.4
Qu      87935 E=     -396.2692724080 steps=  458 RMS= 0.95325E-03 Markov E=    -406.8018244     t=   348433.9
Qu      87936 E=     -388.6730397382 steps=  803 RMS= 0.93771E-03 Markov E=    -406.8018244     t=   348437.2
Qu      87937 E=     -406.8018199698 steps=  377 RMS= 0.80016E-03 Markov E=    -406.8018244     t=   348438.4
Qu      87938 E=     -392.8639721878 steps=  581 RMS= 0.74937E-03 Markov E=    -406.8018200     t=   348440.5
Qu      87939 E=     -390.7094889891 steps=  732 RMS= 0.80064E-03 Markov E=    -406.8018200     t=   348443.5
Qu      87940 E=     -406.8018103818 steps=  424 RMS= 0.96835E-03 Markov E=    -406.8018200     t=   348444.9
Qu      87941 E=     -406.8018240357 steps=  356 RMS= 0.72432E-03 Markov E=    -406.8018104     t=   348445.9
Qu      87942 E=     -406.8018172896 steps=  471 RMS= 0.90907E-03 Markov E=    -406.8018240     t=   348447.4
Qu      87943 E=     -394.7948861153 steps=  767 RMS= 0.72756E-03 Markov E=    -406.8018173     t=   348450.5
Qu      87944 E=     -406.8018154046 steps=  423 RMS= 0.90478E-03 Markov E=    -406.8018173     t=   348451.9
Qu      87945 E=     -396.2692750086 steps=  449 RMS= 0.87436E-03 Markov E=    -406.8018154     t=   348453.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   87946  did not converge
Qu      87946 E=   557866.8332709828 steps= 4854 RMS= 0.57264E-01 Markov E=    -406.8018154     t=   348479.9
Qu      87947 E=     -406.8017807661 steps=  419 RMS= 0.92507E-03 Markov E=    -406.8018154     t=   348481.2
Qu      87948 E=     -387.0521402327 steps=  693 RMS= 0.94459E-03 Markov E=    -406.8017808     t=   348484.1
Qu      87949 E=     -390.4401177586 steps=  491 RMS= 0.93984E-03 Markov E=    -406.8017808     t=   348485.7
Qu      87950 E=     -403.4601508890 steps=  717 RMS= 0.94961E-03 Markov E=    -406.8017808     t=   348488.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      87951 E=   147669.6089416755 steps= 4104 RMS= 0.88116E-03 Markov E=    -406.8017808     t=   348510.6
Qu      87952 E=     -396.2692737917 steps=  418 RMS= 0.95555E-03 Markov E=    -406.8017808     t=   348511.9
Qu      87953 E=     -403.4601285275 steps=  549 RMS= 0.97128E-03 Markov E=    -406.8017808     t=   348513.9
Qu      87954 E=     -398.3504736469 steps=  455 RMS= 0.98089E-03 Markov E=    -406.8017808     t=   348515.3
Qu      87955 E=     -403.4601559276 steps=  656 RMS= 0.85999E-03 Markov E=    -406.8017808     t=   348517.9
Qu      87956 E=     -407.6965096729 steps=  373 RMS= 0.95891E-03 Markov E=    -406.8017808     t=   348519.0
Qu      87957 E=     -407.6965285560 steps=  338 RMS= 0.99321E-03 Markov E=    -407.6965097     t=   348519.9
Qu      87958 E=     -403.1280812551 steps=  697 RMS= 0.86802E-03 Markov E=    -407.6965286     t=   348522.7
Qu      87959 E=     -407.6965217202 steps=  294 RMS= 0.87542E-03 Markov E=    -407.6965286     t=   348523.4
Qu      87960 E=     -384.0013067570 steps=  746 RMS= 0.42284E-03 Markov E=    -407.6965217     t=   348526.4
Qu      87961 E=     -377.6023548588 steps=  695 RMS= 0.98597E-03 Markov E=    -407.6965217     t=   348529.0
Qu      87962 E=     -403.1234040203 steps=  453 RMS= 0.83030E-03 Markov E=    -407.6965217     t=   348530.5
Qu      87963 E=     -391.4090949618 steps=  676 RMS= 0.96079E-03 Markov E=    -407.6965217     t=   348533.2
Qu      87964 E=     -400.5682836524 steps=  485 RMS= 0.92066E-03 Markov E=    -407.6965217     t=   348534.8
Qu      87965 E=     -403.1234011651 steps=  468 RMS= 0.94837E-03 Markov E=    -407.6965217     t=   348536.4
Qu      87966 E=     -390.9420967008 steps=  602 RMS= 0.98135E-03 Markov E=    -407.6965217     t=   348538.6
Qu      87967 E=     -403.1233543433 steps=  462 RMS= 0.95486E-03 Markov E=    -407.6965217     t=   348540.1
Qu      87968 E=     -402.8180303707 steps=  574 RMS= 0.98875E-03 Markov E=    -407.6965217     t=   348542.2
Qu      87969 E=     -403.1234062536 steps=  431 RMS= 0.99748E-03 Markov E=    -407.6965217     t=   348543.6
Qu      87970 E=     -404.8285444513 steps=  427 RMS= 0.69207E-03 Markov E=    -407.6965217     t=   348544.9
Qu      87971 E=     -403.1234098833 steps=  464 RMS= 0.95892E-03 Markov E=    -407.6965217     t=   348546.4
Qu      87972 E=     -385.9941739925 steps=  603 RMS= 0.87422E-03 Markov E=    -407.6965217     t=   348548.6
Qu      87973 E=     -391.5413810609 steps=  627 RMS= 0.85807E-03 Markov E=    -407.6965217     t=   348551.1
Qu      87974 E=     -388.1831278305 steps=  745 RMS= 0.94794E-03 Markov E=    -407.6965217     t=   348554.0
Qu      87975 E=     -400.3532070758 steps=  573 RMS= 0.99524E-03 Markov E=    -407.6965217     t=   348556.1
Qu      87976 E=     -403.1233631119 steps=  400 RMS= 0.98555E-03 Markov E=    -407.6965217     t=   348557.3
Qu      87977 E=     -404.8285409053 steps=  414 RMS= 0.98098E-03 Markov E=    -407.6965217     t=   348558.6
Qu      87978 E=     -397.5825583783 steps=  571 RMS= 0.88685E-03 Markov E=    -407.6965217     t=   348560.7
Qu      87979 E=     -402.4953429126 steps=  539 RMS= 0.97459E-03 Markov E=    -407.6965217     t=   348562.7
Qu      87980 E=     -407.6965070495 steps=  272 RMS= 0.87138E-03 Markov E=    -407.6965217     t=   348563.4
Qu      87981 E=     -407.6965482817 steps=  388 RMS= 0.89064E-03 Markov E=    -407.6965070     t=   348564.5
Qu      87982 E=     -393.3354649282 steps=  612 RMS= 0.94684E-03 Markov E=    -407.6965483     t=   348566.8
Qu      87983 E=     -407.6965306927 steps=  873 RMS= 0.86879E-03 Markov E=    -407.6965483     t=   348570.6
Qu      87984 E=     -396.9996117726 steps=  646 RMS= 0.93435E-03 Markov E=    -407.6965307     t=   348573.2
Qu      87985 E=     -407.6965342042 steps=  645 RMS= 0.94139E-03 Markov E=    -407.6965307     t=   348575.7
Qu      87986 E=     -386.0983509441 steps=  686 RMS= 0.86297E-03 Markov E=    -407.6965342     t=   348578.4
Qu      87987 E=     -403.1234016182 steps=  459 RMS= 0.88494E-03 Markov E=    -407.6965342     t=   348579.9
Qu      87988 E=     -403.1285336776 steps=  690 RMS= 0.95045E-03 Markov E=    -407.6965342     t=   348582.6
Qu      87989 E=     -379.0102713847 steps=  793 RMS= 0.77159E-03 Markov E=    -407.6965342     t=   348585.7
Qu      87990 E=     -407.6965211808 steps=  375 RMS= 0.87317E-03 Markov E=    -407.6965342     t=   348586.8
Qu      87991 E=     -403.1233989981 steps=  472 RMS= 0.91476E-03 Markov E=    -407.6965212     t=   348588.4
Qu      87992 E=     -386.9377797262 steps=  788 RMS= 0.82391E-03 Markov E=    -407.6965212     t=   348591.7
Qu      87993 E=     -386.9230762894 steps=  794 RMS= 0.82984E-03 Markov E=    -407.6965212     t=   348594.9
Qu      87994 E=     -398.1755733701 steps=  360 RMS= 0.92393E-03 Markov E=    -407.6965212     t=   348596.0
Qu      87995 E=     -395.3212051732 steps=  448 RMS= 0.86437E-03 Markov E=    -407.6965212     t=   348597.4
Qu      87996 E=     -388.2380144493 steps=  737 RMS= 0.94295E-03 Markov E=    -407.6965212     t=   348600.5
Qu      87997 E=   165895.5814655240 steps= 4993 RMS= 0.80339E-03 Markov E=    -407.6965212     t=   348627.2
Qu      87998 E=     -407.6965570462 steps=  342 RMS= 0.72251E-03 Markov E=    -407.6965212     t=   348628.2
Qu      87999 E=     -403.1238206650 steps=  595 RMS= 0.96746E-03 Markov E=    -407.6965570     t=   348630.4
Qu      88000 E=     -396.4865681875 steps=  416 RMS= 0.93487E-03 Markov E=    -407.6965570     t=   348631.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      88001 E=     -391.1096498229 steps=  870 RMS= 0.56760E-03 Markov E=    -407.6965570     t=   348635.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88002  did not converge
Qu      88002 E=   418578.1643752291 steps= 8252 RMS= 0.15220E-02 Markov E=    -407.6965570     t=   348680.6
Qu      88003 E=     -403.1350178631 steps=  732 RMS= 0.62544E-03 Markov E=    -407.6965570     t=   348683.5
Qu      88004 E=     2928.8758220633 steps=  896 RMS= 0.59824E-03 Markov E=    -407.6965570     t=   348687.3
Qu      88005 E=     -404.8285414622 steps=  403 RMS= 0.91960E-03 Markov E=    -407.6965570     t=   348688.6
Qu      88006 E=     -403.1233887936 steps=  439 RMS= 0.91101E-03 Markov E=    -407.6965570     t=   348690.0
Qu      88007 E=     -396.4865721973 steps=  466 RMS= 0.95752E-03 Markov E=    -407.6965570     t=   348691.5
Qu      88008 E=     -407.6965528932 steps=  442 RMS= 0.84684E-03 Markov E=    -407.6965570     t=   348692.9
Qu      88009 E=     -397.4137161946 steps=  649 RMS= 0.87684E-03 Markov E=    -407.6965529     t=   348695.5
Qu      88010 E=     -403.1233914552 steps=  444 RMS= 0.97063E-03 Markov E=    -407.6965529     t=   348696.9
Qu      88011 E=     -391.1625720899 steps=  693 RMS= 0.83168E-03 Markov E=    -407.6965529     t=   348699.7
Qu      88012 E=     -403.1233979433 steps=  415 RMS= 0.82463E-03 Markov E=    -407.6965529     t=   348701.0
Qu      88013 E=     -385.6193960175 steps=  729 RMS= 0.78370E-03 Markov E=    -407.6965529     t=   348703.9
Qu      88014 E=     -407.6965510077 steps=  454 RMS= 0.97326E-03 Markov E=    -407.6965529     t=   348705.4
Qu      88015 E=     -407.6965388789 steps=  330 RMS= 0.92711E-03 Markov E=    -407.6965510     t=   348706.3
Qu      88016 E=     -393.8559359022 steps=  649 RMS= 0.86006E-03 Markov E=    -407.6965389     t=   348708.9
Qu      88017 E=     -402.8180372554 steps=  553 RMS= 0.71337E-03 Markov E=    -407.6965389     t=   348710.9
Qu      88018 E=     -390.7080247424 steps=  646 RMS= 0.73154E-03 Markov E=    -407.6965389     t=   348713.4
Qu      88019 E=     -391.8337823866 steps=  771 RMS= 0.94071E-03 Markov E=    -407.6965389     t=   348716.6
Qu      88020 E=     -392.0842487193 steps=  439 RMS= 0.98303E-03 Markov E=    -407.6965389     t=   348718.0
Qu      88021 E=     -407.6965541156 steps=  499 RMS= 0.90076E-03 Markov E=    -407.6965389     t=   348719.7
Qu      88022 E=     -407.6727566037 steps=  390 RMS= 0.90884E-03 Markov E=    -407.6965541     t=   348720.9
Qu      88023 E=     -396.1115532227 steps=  356 RMS= 0.99967E-03 Markov E=    -407.6727566     t=   348721.9
Qu      88024 E=     -385.0926777938 steps=  799 RMS= 0.79549E-03 Markov E=    -407.6727566     t=   348725.2
Qu      88025 E=     -394.9448849646 steps=  661 RMS= 0.91597E-03 Markov E=    -407.6727566     t=   348727.7
Qu      88026 E=     -385.8660683780 steps=  498 RMS= 0.96366E-03 Markov E=    -407.6727566     t=   348729.4
Qu      88027 E=     -391.6905094690 steps=  685 RMS= 0.85961E-03 Markov E=    -407.6727566     t=   348732.1
Qu      88028 E=     -402.8180412111 steps=  548 RMS= 0.97803E-03 Markov E=    -407.6727566     t=   348734.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88029  did not converge
Qu      88029 E=     -387.0605585882 steps=  988 RMS= 0.42860     Markov E=    -407.6727566     t=   348738.5
Qu      88030 E=     -407.6965566842 steps=  401 RMS= 0.86148E-03 Markov E=    -407.6727566     t=   348739.7
Qu      88031 E=     -395.3212193963 steps=  544 RMS= 0.91005E-03 Markov E=    -407.6965567     t=   348741.7
Qu      88032 E=     -407.6965893887 steps=  541 RMS= 0.89132E-03 Markov E=    -407.6965567     t=   348743.6
Qu      88033 E=     -407.6965533926 steps=  771 RMS= 0.89415E-03 Markov E=    -407.6965894     t=   348746.8
Qu      88034 E=     -390.4265930800 steps=  645 RMS= 0.99145E-03 Markov E=    -407.6965534     t=   348749.3
Qu      88035 E=     -398.2432405060 steps=  674 RMS= 0.99122E-03 Markov E=    -407.6965534     t=   348751.8
Qu      88036 E=     -407.6965107203 steps=  302 RMS= 0.98208E-03 Markov E=    -407.6965534     t=   348752.7
Qu      88037 E=     -389.9150114928 steps=  461 RMS= 0.98312E-03 Markov E=    -407.6965107     t=   348754.2
Qu      88038 E=     -396.4865840895 steps=  470 RMS= 0.97538E-03 Markov E=    -407.6965107     t=   348755.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88039  did not converge
Qu      88039 E=   418578.1648497324 steps= 6177 RMS= 0.45589E-02 Markov E=    -407.6965107     t=   348789.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88040  did not converge
Qu      88040 E=     -391.1463103680 steps=  991 RMS= 0.35332E-01 Markov E=    -407.6965107     t=   348794.0
Qu      88041 E=     -396.9935513409 steps=  362 RMS= 0.64397E-03 Markov E=    -407.6965107     t=   348795.0
Qu      88042 E=     -407.6965556827 steps=  491 RMS= 0.91923E-03 Markov E=    -407.6965107     t=   348796.7
Qu      88043 E=     -403.1283119069 steps=  862 RMS= 0.72230E-03 Markov E=    -407.6965557     t=   348800.3
Qu      88044 E=     -389.8994873966 steps=  887 RMS= 0.96591E-03 Markov E=    -407.6965557     t=   348804.1
Qu      88045 E=     -396.4865799894 steps=  489 RMS= 0.82460E-03 Markov E=    -407.6965557     t=   348805.8
Qu      88046 E=     -398.2637378686 steps=  614 RMS= 0.96295E-03 Markov E=    -407.6965557     t=   348808.1
Qu      88047 E=     -390.8355061818 steps=  951 RMS= 0.69252E-03 Markov E=    -407.6965557     t=   348812.2
Qu      88048 E=     -407.6965478418 steps=  361 RMS= 0.90155E-03 Markov E=    -407.6965557     t=   348813.3
Qu      88049 E=     -391.8338153779 steps=  478 RMS= 0.96470E-03 Markov E=    -407.6965478     t=   348814.9
Qu      88050 E=     -387.4117411639 steps=  673 RMS= 0.80661E-03 Markov E=    -407.6965478     t=   348817.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      88051 E=     -403.1233643903 steps=  485 RMS= 0.87042E-03 Markov E=    -407.6965478     t=   348819.1
Qu      88052 E=     -406.0005183804 steps=  629 RMS= 0.78631E-03 Markov E=    -407.6965478     t=   348821.5
Qu      88053 E=     -407.6965561304 steps=  823 RMS= 0.61607E-03 Markov E=    -407.6965478     t=   348825.0
Qu      88054 E=     -407.6965617768 steps=  414 RMS= 0.99212E-03 Markov E=    -407.6965561     t=   348826.2
Qu      88055 E=     -407.6965388014 steps=  386 RMS= 0.84548E-03 Markov E=    -407.6965618     t=   348827.4
Qu      88056 E=     -384.2873656751 steps=  632 RMS= 0.83707E-03 Markov E=    -407.6965388     t=   348829.8
Qu      88057 E=     -396.4865666818 steps=  439 RMS= 0.98321E-03 Markov E=    -407.6965388     t=   348831.2
Qu      88058 E=     -407.6965563664 steps=  559 RMS= 0.75448E-03 Markov E=    -407.6965388     t=   348833.2
Qu      88059 E=     -396.4865637297 steps=  628 RMS= 0.71668E-03 Markov E=    -407.6965564     t=   348835.6
Qu      88060 E=     -407.6965394709 steps=  339 RMS= 0.93269E-03 Markov E=    -407.6965564     t=   348836.5
Qu      88061 E=     -407.6965524898 steps=  309 RMS= 0.89282E-03 Markov E=    -407.6965395     t=   348837.4
Qu      88062 E=     -407.6965271342 steps=  310 RMS= 0.97741E-03 Markov E=    -407.6965525     t=   348838.2
Qu      88063 E=     -396.4866067981 steps=  450 RMS= 0.94132E-03 Markov E=    -407.6965271     t=   348839.7
Qu      88064 E=     -401.0277402944 steps=  379 RMS= 0.77169E-03 Markov E=    -407.6965271     t=   348840.8
Qu      88065 E=     -403.1233897379 steps=  570 RMS= 0.98328E-03 Markov E=    -407.6965271     t=   348842.9
Qu      88066 E=     -403.1231116605 steps=  607 RMS= 0.99908E-03 Markov E=    -407.6965271     t=   348845.2
Qu      88067 E=     -402.8175350806 steps=  612 RMS= 0.73005E-03 Markov E=    -407.6965271     t=   348847.6
Qu      88068 E=     -407.6965374221 steps=  437 RMS= 0.71686E-03 Markov E=    -407.6965271     t=   348848.9
Qu      88069 E=     -403.1266055606 steps=  502 RMS= 0.99813E-03 Markov E=    -407.6965374     t=   348850.7
Qu      88070 E=     -395.7099857228 steps=  495 RMS= 0.98744E-03 Markov E=    -407.6965374     t=   348852.4
Qu      88071 E=     -391.2896028694 steps=  738 RMS= 0.90383E-03 Markov E=    -407.6965374     t=   348855.4
Qu      88072 E=     -396.9935225952 steps=  511 RMS= 0.99019E-03 Markov E=    -407.6965374     t=   348857.2
Qu      88073 E=     -407.6965672922 steps=  400 RMS= 0.74026E-03 Markov E=    -407.6965374     t=   348858.4
Qu      88074 E=     -394.4913890709 steps=  467 RMS= 0.83016E-03 Markov E=    -407.6965673     t=   348859.9
Qu      88075 E=     -407.6965616899 steps= 1065 RMS= 0.95069E-03 Markov E=    -407.6965673     t=   348864.6
Qu      88076 E=     -383.6821884164 steps=  554 RMS= 0.92719E-03 Markov E=    -407.6965617     t=   348866.6
Qu      88077 E=     -392.7255283531 steps=  453 RMS= 0.82811E-03 Markov E=    -407.6965617     t=   348868.0
Qu      88078 E=     -391.7712334091 steps=  786 RMS= 0.71416E-03 Markov E=    -407.6965617     t=   348871.2
Qu      88079 E=     -403.1234338692 steps=  634 RMS= 0.81572E-03 Markov E=    -407.6965617     t=   348873.6
Qu      88080 E=     -403.1233880981 steps=  435 RMS= 0.95049E-03 Markov E=    -407.6965617     t=   348875.0
Qu      88081 E=     -402.8180356073 steps=  484 RMS= 0.67459E-03 Markov E=    -407.6965617     t=   348876.6
Qu      88082 E=     -403.1233919856 steps=  526 RMS= 0.96723E-03 Markov E=    -407.6965617     t=   348878.5
Qu      88083 E=     -403.1233465469 steps=  315 RMS= 0.79462E-03 Markov E=    -403.1233920     t=   348879.3
Qu      88084 E=     -403.1233755851 steps=  411 RMS= 0.89304E-03 Markov E=    -403.1233465     t=   348880.6
Qu      88085 E=     -403.1233790951 steps=  380 RMS= 0.91796E-03 Markov E=    -403.1233756     t=   348881.7
Qu      88086 E=     -403.1233672895 steps=  414 RMS= 0.96657E-03 Markov E=    -403.1233791     t=   348883.0
Qu      88087 E=     -387.3507659729 steps=  380 RMS= 0.94271E-03 Markov E=    -403.1233673     t=   348884.1
Qu      88088 E=     -390.9075205239 steps=  557 RMS= 0.96885E-03 Markov E=    -403.1233673     t=   348886.1
Qu      88089 E=     -407.6965320791 steps=  425 RMS= 0.97373E-03 Markov E=    -403.1233673     t=   348887.5
Qu      88090 E=     -388.7174156854 steps=  672 RMS= 0.87130E-03 Markov E=    -407.6965321     t=   348890.2
Qu      88091 E=     -407.6965391435 steps=  363 RMS= 0.75213E-03 Markov E=    -407.6965321     t=   348891.2
Qu      88092 E=     -403.1233880171 steps=  431 RMS= 0.88797E-03 Markov E=    -407.6965391     t=   348892.6
Qu      88093 E=     -396.3264215032 steps=  462 RMS= 0.86306E-03 Markov E=    -407.6965391     t=   348894.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88094  did not converge
Qu      88094 E=  1644848.0927018670 steps= 6482 RMS= 0.47517E-01 Markov E=    -407.6965391     t=   348930.0
Qu      88095 E=     -400.8829382792 steps=  421 RMS= 0.96453E-03 Markov E=    -407.6965391     t=   348931.3
Qu      88096 E=     -388.6445027350 steps=  865 RMS= 0.73637E-03 Markov E=    -407.6965391     t=   348935.0
Qu      88097 E=     -403.1233798312 steps=  454 RMS= 0.90744E-03 Markov E=    -407.6965391     t=   348936.5
Qu      88098 E=     -407.6965454100 steps=  360 RMS= 0.96784E-03 Markov E=    -407.6965391     t=   348937.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88099  did not converge
Qu      88099 E=     -379.2304432133 steps=  992 RMS= 0.11757E-01 Markov E=    -407.6965454     t=   348941.7
Qu      88100 E=     -403.1233849896 steps=  363 RMS= 0.96719E-03 Markov E=    -407.6965454     t=   348942.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      88101 E=     -385.3087117587 steps= 1193 RMS= 0.82023E-03 Markov E=    -407.6965454     t=   348947.9
Qu      88102 E=   161564.0449193703 steps= 7400 RMS= 0.99390E-03 Markov E=    -407.6965454     t=   348987.5
Qu      88103 E=     6459.7674002768 steps=  806 RMS= 0.92678E-03 Markov E=    -407.6965454     t=   348990.8
Qu      88104 E=     -407.6965589542 steps=  425 RMS= 0.63387E-03 Markov E=    -407.6965454     t=   348992.2
Qu      88105 E=     -390.8327723935 steps=  704 RMS= 0.83183E-03 Markov E=    -407.6965590     t=   348995.0
Qu      88106 E=     -403.1232889842 steps=  699 RMS= 0.82981E-03 Markov E=    -407.6965590     t=   348997.8
Qu      88107 E=     -394.4898190140 steps=  457 RMS= 0.86331E-03 Markov E=    -407.6965590     t=   348999.2
Qu      88108 E=     -396.4865339153 steps=  498 RMS= 0.83769E-03 Markov E=    -407.6965590     t=   349000.9
Qu      88109 E=     -395.3221920893 steps=  485 RMS= 0.93028E-03 Markov E=    -407.6965590     t=   349002.6
Qu      88110 E=     -407.6964639849 steps=  624 RMS= 0.90800E-03 Markov E=    -407.6965590     t=   349004.9
Qu      88111 E=     -407.6965275206 steps=  375 RMS= 0.91142E-03 Markov E=    -407.6964640     t=   349006.0
Qu      88112 E=     -382.7183834840 steps=  970 RMS= 0.98381E-03 Markov E=    -407.6965275     t=   349010.3
Qu      88113 E=     -403.1234015979 steps=  465 RMS= 0.91101E-03 Markov E=    -407.6965275     t=   349011.8
Qu      88114 E=     -396.9935530627 steps=  357 RMS= 0.81121E-03 Markov E=    -407.6965275     t=   349012.8
Qu      88115 E=     -378.6859054338 steps= 1060 RMS= 0.82842E-03 Markov E=    -407.6965275     t=   349017.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88116  did not converge
Qu      88116 E=   557882.6109707992 steps= 6556 RMS= 0.62165E-02 Markov E=    -407.6965275     t=   349053.6
Qu      88117 E=     -407.6965032438 steps=  676 RMS= 0.97880E-03 Markov E=    -407.6965275     t=   349056.3
Qu      88118 E=     -404.8516349937 steps=  722 RMS= 0.87050E-03 Markov E=    -407.6965032     t=   349059.2
WARNING - Quench   88119  did not converge
Qu      88119 E=   919927.9065168179 steps=10000 RMS=  4.2407     Markov E=    -407.6965032     t=   349113.9
Qu      88120 E=     -391.8337924732 steps=  522 RMS= 0.93876E-03 Markov E=    -407.6965032     t=   349115.7
Qu      88121 E=     -397.7471316709 steps=  437 RMS= 0.91683E-03 Markov E=    -407.6965032     t=   349117.1
Qu      88122 E=     -407.6965328079 steps=  380 RMS= 0.84030E-03 Markov E=    -407.6965032     t=   349118.3
Qu      88123 E=     -389.2570267119 steps=  477 RMS= 0.93986E-03 Markov E=    -407.6965328     t=   349119.9
Qu      88124 E=     -407.6965417820 steps=  374 RMS= 0.84704E-03 Markov E=    -407.6965328     t=   349121.0
Qu      88125 E=     -397.7471610894 steps=  483 RMS= 0.95361E-03 Markov E=    -407.6965418     t=   349122.6
Qu      88126 E=     -384.9457661896 steps=  864 RMS= 0.83240E-03 Markov E=    -407.6965418     t=   349126.3
Qu      88127 E=     -396.4864456398 steps=  652 RMS= 0.88816E-03 Markov E=    -407.6965418     t=   349128.9
Qu      88128 E=     -403.1233960192 steps=  470 RMS= 0.92656E-03 Markov E=    -407.6965418     t=   349130.5
Qu      88129 E=     -389.2643287364 steps=  667 RMS= 0.99116E-03 Markov E=    -407.6965418     t=   349133.1
Qu      88130 E=   147614.3672867847 steps= 5522 RMS= 0.93610E-03 Markov E=    -407.6965418     t=   349162.8
Qu      88131 E=     -407.6965383684 steps=  304 RMS= 0.96518E-03 Markov E=    -407.6965418     t=   349163.6
Qu      88132 E=     -407.6965446221 steps=  334 RMS= 0.94888E-03 Markov E=    -407.6965384     t=   349164.5
Qu      88133 E=     -387.5223372468 steps=  609 RMS= 0.82259E-03 Markov E=    -407.6965446     t=   349166.8
Qu      88134 E=     -407.6965329768 steps=  310 RMS= 0.99244E-03 Markov E=    -407.6965446     t=   349167.6
Qu      88135 E=     -379.4911051623 steps=  616 RMS= 0.99414E-03 Markov E=    -407.6965330     t=   349169.9
Qu      88136 E=     -407.6965510477 steps=  399 RMS= 0.87382E-03 Markov E=    -407.6965330     t=   349171.2
Qu      88137 E=     -380.6826876975 steps=  622 RMS= 0.83983E-03 Markov E=    -407.6965510     t=   349173.5
Qu      88138 E=     -383.8610239318 steps=  806 RMS= 0.88132E-03 Markov E=    -407.6965510     t=   349176.9
Qu      88139 E=     -387.5228018055 steps=  582 RMS= 0.98523E-03 Markov E=    -407.6965510     t=   349178.9
Qu      88140 E=     -403.1233804554 steps=  682 RMS= 0.81406E-03 Markov E=    -407.6965510     t=   349181.6
Qu      88141 E=     -396.4895368148 steps=  783 RMS= 0.90796E-03 Markov E=    -407.6965510     t=   349184.9
Qu      88142 E=     -407.6965645405 steps=  795 RMS= 0.97302E-03 Markov E=    -407.6965510     t=   349188.2
Qu      88143 E=     -396.4127803366 steps=  673 RMS= 0.90583E-03 Markov E=    -407.6965645     t=   349190.9
Qu      88144 E=     -403.1233969133 steps=  385 RMS= 0.93304E-03 Markov E=    -407.6965645     t=   349192.0
Qu      88145 E=     -407.6965644041 steps=  493 RMS= 0.96529E-03 Markov E=    -407.6965645     t=   349193.7
WARNING - Quench   88146  did not converge
Qu      88146 E=   919918.3653979590 steps=10000 RMS=  1.7774     Markov E=    -407.6965644     t=   349243.0
Qu      88147 E=     -396.4865364933 steps=  531 RMS= 0.81701E-03 Markov E=    -407.6965644     t=   349244.7
Qu      88148 E=     -403.1233791717 steps=  423 RMS= 0.99134E-03 Markov E=    -407.6965644     t=   349245.8
Qu      88149 E=     -401.1864974068 steps=  591 RMS= 0.94757E-03 Markov E=    -407.6965644     t=   349247.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88150  did not converge
Qu      88150 E=     -389.7678194201 steps=  991 RMS= 0.11722E-01 Markov E=    -407.6965644     t=   349251.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      88151 E=     -396.4865420379 steps=  435 RMS= 0.99758E-03 Markov E=    -407.6965644     t=   349252.7
Qu      88152 E=     -403.1234016868 steps=  606 RMS= 0.93120E-03 Markov E=    -407.6965644     t=   349254.7
Qu      88153 E=     -403.1233908855 steps=  484 RMS= 0.96622E-03 Markov E=    -407.6965644     t=   349256.1
Qu      88154 E=     -402.4952526070 steps=  602 RMS= 0.86071E-03 Markov E=    -407.6965644     t=   349258.1
Qu      88155 E=     -403.1233865476 steps=  554 RMS= 0.88560E-03 Markov E=    -407.6965644     t=   349259.8
Qu      88156 E=     -407.6965541754 steps=  349 RMS= 0.97800E-03 Markov E=    -407.6965644     t=   349260.7
Qu      88157 E=     -397.0161938197 steps=  824 RMS= 0.96770E-03 Markov E=    -407.6965542     t=   349263.7
Qu      88158 E=     2099.0249909488 steps=  650 RMS= 0.85826E-03 Markov E=    -407.6965542     t=   349265.8
Qu      88159 E=     -402.8180425759 steps=  571 RMS= 0.99253E-03 Markov E=    -407.6965542     t=   349267.7
Qu      88160 E=     -403.1233720392 steps=  426 RMS= 0.98244E-03 Markov E=    -407.6965542     t=   349268.9
Qu      88161 E=     -403.1274883282 steps=  536 RMS= 0.83709E-03 Markov E=    -407.6965542     t=   349270.5
Qu      88162 E=     -407.6727774875 steps=  548 RMS= 0.84764E-03 Markov E=    -407.6965542     t=   349272.2
Qu      88163 E=     -393.3354407791 steps=  438 RMS= 0.86539E-03 Markov E=    -407.6727775     t=   349273.5
Qu      88164 E=     -407.6727468265 steps=  349 RMS= 0.99802E-03 Markov E=    -407.6727775     t=   349274.4
Qu      88165 E=     -386.1971359597 steps=  617 RMS= 0.99757E-03 Markov E=    -407.6727468     t=   349276.4
Qu      88166 E=     -377.8720253116 steps=  631 RMS= 0.92826E-03 Markov E=    -407.6727468     t=   349278.5
Qu      88167 E=     -402.8180135453 steps=  458 RMS= 0.93384E-03 Markov E=    -407.6727468     t=   349279.9
Qu      88168 E=     -402.8179284697 steps=  506 RMS= 0.96063E-03 Markov E=    -407.6727468     t=   349281.4
Qu      88169 E=     -384.6522166471 steps=  645 RMS= 0.57093E-03 Markov E=    -407.6727468     t=   349283.5
Qu      88170 E=     -404.6456510111 steps=  385 RMS= 0.88671E-03 Markov E=    -407.6727468     t=   349284.5
Qu      88171 E=     -407.6727567012 steps=  419 RMS= 0.80045E-03 Markov E=    -407.6727468     t=   349285.7
Qu      88172 E=     -403.0483943232 steps=  730 RMS= 0.96800E-03 Markov E=    -407.6727567     t=   349288.2
Qu      88173 E=     -402.8180218096 steps=  392 RMS= 0.95175E-03 Markov E=    -407.6727567     t=   349289.3
Qu      88174 E=     -402.8181375436 steps=  497 RMS= 0.99359E-03 Markov E=    -407.6727567     t=   349290.8
Qu      88175 E=     -389.0467298647 steps=  493 RMS= 0.95931E-03 Markov E=    -407.6727567     t=   349292.2
Qu      88176 E=     -395.0029014440 steps=  728 RMS= 0.79752E-03 Markov E=    -407.6727567     t=   349294.7
Qu      88177 E=     -407.6727988106 steps=  423 RMS= 0.84907E-03 Markov E=    -407.6727567     t=   349295.9
Qu      88178 E=     -385.8030291932 steps=  572 RMS= 0.96612E-03 Markov E=    -407.6727988     t=   349297.7
Qu      88179 E=     -407.6727399985 steps=  345 RMS= 0.99276E-03 Markov E=    -407.6727988     t=   349298.6
Qu      88180 E=     -395.0492379215 steps=  498 RMS= 0.98420E-03 Markov E=    -407.6727400     t=   349300.0
Qu      88181 E=     -405.4817642470 steps=  397 RMS= 0.99990E-03 Markov E=    -407.6727400     t=   349301.1
Qu      88182 E=     -394.9449192908 steps=  545 RMS= 0.97821E-03 Markov E=    -407.6727400     t=   349302.8
Qu      88183 E=     -402.8180255296 steps=  435 RMS= 0.93602E-03 Markov E=    -407.6727400     t=   349304.1
Qu      88184 E=     -407.6727243769 steps=  354 RMS= 0.89340E-03 Markov E=    -407.6727400     t=   349305.0
Qu      88185 E=     -407.6727363641 steps=  316 RMS= 0.88912E-03 Markov E=    -407.6727244     t=   349305.8
Qu      88186 E=     -401.7328657051 steps=  872 RMS= 0.82373E-03 Markov E=    -407.6727364     t=   349308.9
Qu      88187 E=     -402.8180270014 steps=  396 RMS= 0.78592E-03 Markov E=    -407.6727364     t=   349309.9
Qu      88188 E=     -394.5197776633 steps=  826 RMS= 0.90084E-03 Markov E=    -407.6727364     t=   349312.9
Qu      88189 E=     -392.5939919196 steps=  470 RMS= 0.90175E-03 Markov E=    -407.6727364     t=   349314.3
Qu      88190 E=     -390.3403265671 steps=  616 RMS= 0.78316E-03 Markov E=    -407.6727364     t=   349316.3
Qu      88191 E=     -398.7981567229 steps=  577 RMS= 0.98367E-03 Markov E=    -407.6727364     t=   349318.2
Qu      88192 E=     -390.8745983281 steps=  434 RMS= 0.91950E-03 Markov E=    -407.6727364     t=   349319.4
Qu      88193 E=     -407.6727629531 steps=  300 RMS= 0.92059E-03 Markov E=    -407.6727364     t=   349320.2
Qu      88194 E=     -407.6727344740 steps=  314 RMS= 0.83919E-03 Markov E=    -407.6727630     t=   349321.0
Qu      88195 E=     -394.1486468762 steps=  348 RMS= 0.84569E-03 Markov E=    -407.6727345     t=   349321.9
Qu      88196 E=     -404.6276419419 steps=  817 RMS= 0.98078E-03 Markov E=    -407.6727345     t=   349324.7
Qu      88197 E=     -403.0483929056 steps=  560 RMS= 0.93023E-03 Markov E=    -407.6727345     t=   349326.4
Qu      88198 E=     -402.8180252002 steps=  462 RMS= 0.90466E-03 Markov E=    -407.6727345     t=   349327.8
Qu      88199 E=     -402.8223612681 steps=  694 RMS= 0.91716E-03 Markov E=    -407.6727345     t=   349330.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88200  did not converge
Qu      88200 E=   407370.4590312600 steps= 4722 RMS= 0.32846E-02 Markov E=    -402.8223613     t=   349351.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      88201 E=     -402.8180071521 steps=  423 RMS= 0.97478E-03 Markov E=    -402.8223613     t=   349352.4
Qu      88202 E=     -399.7626728995 steps=  443 RMS= 0.91515E-03 Markov E=    -402.8180072     t=   349353.7
Qu      88203 E=     -389.5571553322 steps=  457 RMS= 0.74806E-03 Markov E=    -402.8180072     t=   349355.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88204  did not converge
Qu      88204 E=   971912.0840380476 steps= 9762 RMS= 0.10367E-01 Markov E=    -402.8180072     t=   349398.0
Qu      88205 E=     -407.6727520183 steps=  424 RMS= 0.99705E-03 Markov E=    -402.8180072     t=   349399.2
Qu      88206 E=     -402.8180395881 steps=  453 RMS= 0.73493E-03 Markov E=    -407.6727520     t=   349400.5
Qu      88207 E=     -407.6727525881 steps=  342 RMS= 0.85909E-03 Markov E=    -407.6727520     t=   349401.4
Qu      88208 E=     -399.5291442268 steps=  809 RMS= 0.67463E-03 Markov E=    -407.6727526     t=   349404.3
Qu      88209 E=     -395.0028346160 steps=  350 RMS= 0.84843E-03 Markov E=    -407.6727526     t=   349405.2
Qu      88210 E=     -402.8180309084 steps=  405 RMS= 0.97997E-03 Markov E=    -407.6727526     t=   349406.3
Qu      88211 E=     -400.9158279583 steps=  472 RMS= 0.78507E-03 Markov E=    -407.6727526     t=   349407.7
Qu      88212 E=     -403.0611833604 steps=  311 RMS= 0.97281E-03 Markov E=    -400.9158280     t=   349408.5
Qu      88213 E=     -400.9111893169 steps=  672 RMS= 0.96324E-03 Markov E=    -403.0611834     t=   349410.7
Qu      88214 E=     -400.9096428384 steps=  728 RMS= 0.97301E-03 Markov E=    -403.0611834     t=   349413.2
Qu      88215 E=     -403.0611912614 steps=  418 RMS= 0.91238E-03 Markov E=    -400.9096428     t=   349414.4
Qu      88216 E=     -394.3740456814 steps=  467 RMS= 0.95180E-03 Markov E=    -403.0611913     t=   349415.8
Qu      88217 E=     3288.7862994627 steps= 1085 RMS= 0.71215E-03 Markov E=    -403.0611913     t=   349419.7
Qu      88218 E=     -403.0611790412 steps=  313 RMS= 0.86627E-03 Markov E=    -403.0611913     t=   349420.5
Qu      88219 E=     -394.3740555173 steps=  452 RMS= 0.86625E-03 Markov E=    -403.0611790     t=   349421.8
Qu      88220 E=     -399.2175124000 steps=  642 RMS= 0.59921E-03 Markov E=    -403.0611790     t=   349423.9
Qu      88221 E=     -403.0612087067 steps=  441 RMS= 0.81629E-03 Markov E=    -403.0611790     t=   349425.2
Qu      88222 E=     -403.0611970462 steps=  391 RMS= 0.93602E-03 Markov E=    -403.0612087     t=   349426.3
Qu      88223 E=     -391.3896106453 steps=  789 RMS= 0.82518E-03 Markov E=    -403.0611970     t=   349429.0
Qu      88224 E=     -393.1284352883 steps=  556 RMS= 0.90855E-03 Markov E=    -403.0611970     t=   349430.8
Qu      88225 E=     -403.2707895561 steps=  417 RMS= 0.88962E-03 Markov E=    -403.0611970     t=   349431.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88226  did not converge
Qu      88226 E=   977557.4332634697 steps= 7081 RMS= 0.19244E-01 Markov E=    -403.2707896     t=   349463.9
Qu      88227 E=     -403.8405542649 steps=  387 RMS= 0.85916E-03 Markov E=    -403.2707896     t=   349465.0
Qu      88228 E=     -399.2633094033 steps=  478 RMS= 0.75195E-03 Markov E=    -403.8405543     t=   349466.4
Qu      88229 E=     -393.4983621382 steps=  430 RMS= 0.84274E-03 Markov E=    -403.8405543     t=   349467.6
Qu      88230 E=     -403.8405292953 steps=  351 RMS= 0.93495E-03 Markov E=    -403.8405543     t=   349468.5
Qu      88231 E=     -395.9135609220 steps=  778 RMS= 0.80629E-03 Markov E=    -403.8405293     t=   349471.2
Qu      88232 E=     -399.2631780252 steps=  450 RMS= 0.76911E-03 Markov E=    -403.8405293     t=   349472.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88233  did not converge
Qu      88233 E=   407375.5499089266 steps= 6103 RMS= 0.32853E-02 Markov E=    -403.8405293     t=   349499.8
Qu      88234 E=     -392.6798903211 steps=  653 RMS= 0.84272E-03 Markov E=    -403.8405293     t=   349502.0
Qu      88235 E=     -403.8405586499 steps=  381 RMS= 0.84565E-03 Markov E=    -403.8405293     t=   349503.0
Qu      88236 E=     -386.9212614457 steps=  799 RMS= 0.71287E-03 Markov E=    -403.8405586     t=   349505.7
Qu      88237 E=     -389.6734933084 steps=  478 RMS= 0.83934E-03 Markov E=    -403.8405586     t=   349507.1
Qu      88238 E=     -395.9159207459 steps=  822 RMS= 0.99427E-03 Markov E=    -403.8405586     t=   349510.0
Qu      88239 E=     -393.3142669631 steps=  684 RMS= 0.97158E-03 Markov E=    -403.8405586     t=   349512.2
Qu      88240 E=     -389.6559493544 steps=  486 RMS= 0.86527E-03 Markov E=    -403.8405586     t=   349513.7
Qu      88241 E=     -402.9022617475 steps=  421 RMS= 0.91022E-03 Markov E=    -403.8405586     t=   349514.8
Qu      88242 E=     -395.2953204902 steps=  592 RMS= 0.83722E-03 Markov E=    -402.9022617     t=   349516.8
Qu      88243 E=     -402.9022783249 steps=  396 RMS= 0.98647E-03 Markov E=    -402.9022617     t=   349517.8
Qu      88244 E=     -401.5337075885 steps=  681 RMS= 0.89338E-03 Markov E=    -402.9022783     t=   349520.1
Qu      88245 E=     2989.9302693253 steps=  731 RMS= 0.78333E-03 Markov E=    -402.9022783     t=   349522.6
Qu      88246 E=     -397.5080978418 steps=  469 RMS= 0.92588E-03 Markov E=    -402.9022783     t=   349524.0
Qu      88247 E=     -394.8634772221 steps=  661 RMS= 0.84779E-03 Markov E=    -402.9022783     t=   349526.3
Qu      88248 E=     -384.2056398273 steps=  812 RMS= 0.78550E-03 Markov E=    -402.9022783     t=   349529.1
Qu      88249 E=     -402.9021642700 steps=  307 RMS= 0.97892E-03 Markov E=    -402.9022783     t=   349529.9
Qu      88250 E=     -394.8896214479 steps=  736 RMS= 0.88828E-03 Markov E=    -402.9021643     t=   349532.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      88251 E=     -402.9594684514 steps=  452 RMS= 0.99757E-03 Markov E=    -402.9021643     t=   349533.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88252  did not converge
Qu      88252 E=   609775.5327397211 steps= 7478 RMS= 0.27269E-01 Markov E=    -402.9594685     t=   349567.9
Qu      88253 E=     -393.1106388808 steps=  681 RMS= 0.81099E-03 Markov E=    -402.9594685     t=   349570.1
Qu      88254 E=     -391.6965688692 steps=  485 RMS= 0.99292E-03 Markov E=    -402.9594685     t=   349571.6
Qu      88255 E=     -399.2924060009 steps=  533 RMS= 0.87259E-03 Markov E=    -402.9594685     t=   349573.2
Qu      88256 E=     -402.9594800932 steps=  432 RMS= 0.97064E-03 Markov E=    -402.9594685     t=   349574.4
Qu      88257 E=     -391.8062357884 steps=  631 RMS= 0.93677E-03 Markov E=    -402.9594801     t=   349576.5
Qu      88258 E=     -399.6201428972 steps=  534 RMS= 0.99488E-03 Markov E=    -402.9594801     t=   349578.1
Qu      88259 E=     -393.8988108805 steps=  427 RMS= 0.97499E-03 Markov E=    -402.9594801     t=   349579.3
Qu      88260 E=     -402.9594393587 steps=  325 RMS= 0.95702E-03 Markov E=    -402.9594801     t=   349580.1
Qu      88261 E=     -402.9594906534 steps=  489 RMS= 0.75044E-03 Markov E=    -402.9594394     t=   349581.6
Qu      88262 E=     -384.3484155483 steps=  754 RMS= 0.91978E-03 Markov E=    -402.9594907     t=   349584.2
Qu      88263 E=     -383.6305316436 steps=  652 RMS= 0.57850E-03 Markov E=    -402.9594907     t=   349586.3
Qu      88264 E=     -394.7649825469 steps=  781 RMS= 0.92124E-03 Markov E=    -402.9594907     t=   349589.1
Qu      88265 E=     -361.3444813663 steps=  604 RMS= 0.89697E-03 Markov E=    -402.9594907     t=   349591.0
Qu      88266 E=     -402.9594781330 steps=  381 RMS= 0.85737E-03 Markov E=    -402.9594907     t=   349592.0
Qu      88267 E=     -394.1952920231 steps=  419 RMS= 0.70415E-03 Markov E=    -402.9594781     t=   349593.2
Qu      88268 E=     -393.8988456828 steps=  430 RMS= 0.82174E-03 Markov E=    -402.9594781     t=   349594.4
Qu      88269 E=     -403.0586368591 steps=  645 RMS= 0.70628E-03 Markov E=    -402.9594781     t=   349596.6
Qu      88270 E=     -407.7380536388 steps=  465 RMS= 0.98038E-03 Markov E=    -403.0586369     t=   349597.9
Qu      88271 E=     -403.4010357525 steps=  520 RMS= 0.99393E-03 Markov E=    -407.7380536     t=   349599.5
Qu      88272 E=     -391.9834028412 steps=  585 RMS= 0.97645E-03 Markov E=    -407.7380536     t=   349601.4
Qu      88273 E=     -407.7380407766 steps=  319 RMS= 0.74368E-03 Markov E=    -407.7380536     t=   349602.2
Qu      88274 E=     -407.7380894723 steps=  523 RMS= 0.95310E-03 Markov E=    -407.7380408     t=   349603.8
Qu      88275 E=     -407.7380861918 steps=  635 RMS= 0.90802E-03 Markov E=    -407.7380895     t=   349605.9
Qu      88276 E=     3285.8274858608 steps=  745 RMS= 0.62150E-03 Markov E=    -407.7380862     t=   349608.3
Qu      88277 E=     -397.1025297733 steps=  443 RMS= 0.95961E-03 Markov E=    -407.7380862     t=   349609.6
Qu      88278 E=     -407.7380635778 steps=  524 RMS= 0.90730E-03 Markov E=    -407.7380862     t=   349611.2
Qu      88279 E=     -395.1803616696 steps=  419 RMS= 0.92847E-03 Markov E=    -407.7380636     t=   349612.4
Qu      88280 E=     -393.0513344987 steps=  718 RMS= 0.84903E-03 Markov E=    -407.7380636     t=   349614.9
Qu      88281 E=     -388.2772906825 steps=  861 RMS= 0.95608E-03 Markov E=    -407.7380636     t=   349617.9
Qu      88282 E=     -402.7081637070 steps=  990 RMS= 0.91035E-03 Markov E=    -407.7380636     t=   349621.4
Qu      88283 E=     -403.0586451531 steps=  427 RMS= 0.88098E-03 Markov E=    -407.7380636     t=   349622.6
Qu      88284 E=     -407.7381168451 steps=  629 RMS= 0.92655E-03 Markov E=    -407.7380636     t=   349624.7
Qu      88285 E=     -403.0586722517 steps=  552 RMS= 0.66779E-03 Markov E=    -407.7381168     t=   349626.4
Qu      88286 E=     -400.2687642212 steps=  379 RMS= 0.89659E-03 Markov E=    -407.7381168     t=   349627.4
Qu      88287 E=     -387.4763204849 steps=  758 RMS= 0.97347E-03 Markov E=    -407.7381168     t=   349630.0
WARNING - Quench   88288  did not converge
Qu      88288 E=  1644856.6002806120 steps=10000 RMS= 0.42095     Markov E=    -407.7381168     t=   349675.3
Qu      88289 E=     -403.0586682106 steps=  447 RMS= 0.79084E-03 Markov E=    -407.7381168     t=   349676.6
Qu      88290 E=     -390.9202337438 steps=  568 RMS= 0.90404E-03 Markov E=    -407.7381168     t=   349678.4
Qu      88291 E=     -388.8956001593 steps=  691 RMS= 0.86189E-03 Markov E=    -407.7381168     t=   349680.8
Qu      88292 E=     -407.7380765271 steps=  423 RMS= 0.72367E-03 Markov E=    -407.7381168     t=   349682.0
Qu      88293 E=     -385.2618427306 steps= 1106 RMS= 0.91611E-03 Markov E=    -407.7380765     t=   349686.1
Qu      88294 E=     -396.2970736983 steps=  534 RMS= 0.97057E-03 Markov E=    -407.7380765     t=   349687.8
Qu      88295 E=     -403.0586656831 steps=  438 RMS= 0.96622E-03 Markov E=    -407.7380765     t=   349689.0
Qu      88296 E=     -407.7380436693 steps=  428 RMS= 0.97134E-03 Markov E=    -407.7380765     t=   349690.2
Qu      88297 E=     -407.7380696795 steps=  644 RMS= 0.94635E-03 Markov E=    -407.7380437     t=   349692.4
Qu      88298 E=     -377.6238170794 steps=  512 RMS= 0.99583E-03 Markov E=    -407.7380697     t=   349693.9
Qu      88299 E=     -407.7380710534 steps=  349 RMS= 0.83954E-03 Markov E=    -407.7380697     t=   349694.8
Qu      88300 E=     -396.4321460215 steps=  600 RMS= 0.83424E-03 Markov E=    -407.7380711     t=   349696.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      88301 E=     -384.0146917612 steps=  965 RMS= 0.50798E-03 Markov E=    -407.7380711     t=   349700.3
Qu      88302 E=     -407.7380521017 steps=  335 RMS= 0.86354E-03 Markov E=    -407.7380711     t=   349701.2
Qu      88303 E=     2928.5767506112 steps=  796 RMS= 0.78461E-03 Markov E=    -407.7380521     t=   349704.0
Qu      88304 E=     -394.4901113951 steps=  446 RMS= 0.96139E-03 Markov E=    -407.7380521     t=   349705.3
Qu      88305 E=     -407.7094585485 steps=  491 RMS= 0.92534E-03 Markov E=    -407.7380521     t=   349706.8
Qu      88306 E=     -402.7537752240 steps=  695 RMS= 0.57829E-03 Markov E=    -407.7094585     t=   349709.1
Qu      88307 E=     -391.6336225774 steps=  777 RMS= 0.97618E-03 Markov E=    -407.7094585     t=   349711.8
Qu      88308 E=     -407.7094546989 steps=  391 RMS= 0.98159E-03 Markov E=    -407.7094585     t=   349712.9
Qu      88309 E=     -395.0975981123 steps=  741 RMS= 0.94609E-03 Markov E=    -407.7094547     t=   349715.4
Qu      88310 E=     -407.7094758274 steps=  547 RMS= 0.72756E-03 Markov E=    -407.7094547     t=   349717.1
Qu      88311 E=     -401.3667558236 steps=  874 RMS= 0.87809E-03 Markov E=    -407.7094758     t=   349720.1
Qu      88312 E=     -385.2976429717 steps=  848 RMS= 0.84248E-03 Markov E=    -407.7094758     t=   349723.1
Qu      88313 E=     -402.7574982934 steps=  787 RMS= 0.97699E-03 Markov E=    -407.7094758     t=   349725.8
Qu      88314 E=     -407.7094516171 steps=  391 RMS= 0.90288E-03 Markov E=    -407.7094758     t=   349726.8
Qu      88315 E=     -394.1928106208 steps=  773 RMS= 0.92227E-03 Markov E=    -407.7094516     t=   349729.5
Qu      88316 E=     -385.0224666520 steps=  699 RMS= 0.80192E-03 Markov E=    -407.7094516     t=   349731.8
Qu      88317 E=     -402.7537704720 steps=  488 RMS= 0.85778E-03 Markov E=    -407.7094516     t=   349733.3
Qu      88318 E=     -393.8935375864 steps=  507 RMS= 0.94972E-03 Markov E=    -407.7094516     t=   349734.8
Qu      88319 E=     -407.7094553627 steps=  358 RMS= 0.97688E-03 Markov E=    -407.7094516     t=   349735.7
Qu      88320 E=     -407.7094569623 steps=  314 RMS= 0.93749E-03 Markov E=    -407.7094554     t=   349736.5
Qu      88321 E=     -393.8935427161 steps=  537 RMS= 0.92692E-03 Markov E=    -407.7094570     t=   349738.2
Qu      88322 E=     -406.8399869961 steps=  465 RMS= 0.69789E-03 Markov E=    -407.7094570     t=   349739.5
Qu      88323 E=     -406.8398310382 steps=  494 RMS= 0.92050E-03 Markov E=    -406.8399870     t=   349741.0
Qu      88324 E=     -397.8829310428 steps=  601 RMS= 0.94892E-03 Markov E=    -406.8398310     t=   349743.0
Qu      88325 E=     -403.4010217908 steps=  441 RMS= 0.99285E-03 Markov E=    -406.8398310     t=   349744.2
Qu      88326 E=     -403.4010351570 steps=  478 RMS= 0.92917E-03 Markov E=    -406.8398310     t=   349745.7
Qu      88327 E=     -406.8397835895 steps=  377 RMS= 0.98888E-03 Markov E=    -406.8398310     t=   349746.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88328  did not converge
Qu      88328 E=   407368.0804022293 steps= 9023 RMS= 0.23193E-02 Markov E=    -406.8397836     t=   349787.6
Qu      88329 E=     -403.4010562660 steps=  608 RMS= 0.75521E-03 Markov E=    -406.8397836     t=   349789.6
Qu      88330 E=     -403.4010483109 steps=  475 RMS= 0.99723E-03 Markov E=    -406.8397836     t=   349791.0
Qu      88331 E=     -403.4010034522 steps=  414 RMS= 0.87189E-03 Markov E=    -403.4010483     t=   349792.2
WARNING - Quench   88332  did not converge
Qu      88332 E=   919935.2493366310 steps=10000 RMS=  3.6269     Markov E=    -403.4010035     t=   349835.8
Qu      88333 E=     -387.1367698557 steps=  623 RMS= 0.93317E-03 Markov E=    -403.4010035     t=   349837.9
Qu      88334 E=     -399.6757844270 steps=  403 RMS= 0.94015E-03 Markov E=    -403.4010035     t=   349839.0
Qu      88335 E=     -385.9996459415 steps=  803 RMS= 0.89541E-03 Markov E=    -403.4010035     t=   349841.7
Qu      88336 E=     -394.4615399200 steps=  546 RMS= 0.86870E-03 Markov E=    -403.4010035     t=   349843.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88337  did not converge
Qu      88337 E=   418581.6568596786 steps= 5326 RMS= 0.36198E-02 Markov E=    -403.4010035     t=   349867.0
Qu      88338 E=     -403.4010575038 steps=  482 RMS= 0.94063E-03 Markov E=    -403.4010035     t=   349868.4
Qu      88339 E=     -389.1979924590 steps=  491 RMS= 0.93614E-03 Markov E=    -403.4010575     t=   349869.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88340  did not converge
Qu      88340 E=   407366.0228340938 steps= 6646 RMS= 0.62199E-02 Markov E=    -403.4010575     t=   349899.6
Qu      88341 E=     -406.8398205668 steps=  449 RMS= 0.82321E-03 Markov E=    -403.4010575     t=   349900.9
Qu      88342 E=     -406.8398296696 steps=  501 RMS= 0.95424E-03 Markov E=    -406.8398206     t=   349902.4
Qu      88343 E=     -394.3661294605 steps=  527 RMS= 0.84268E-03 Markov E=    -406.8398297     t=   349904.0
Qu      88344 E=     -403.4010348667 steps=  419 RMS= 0.98760E-03 Markov E=    -406.8398297     t=   349905.2
Qu      88345 E=     -406.8404421790 steps=  623 RMS= 0.87617E-03 Markov E=    -406.8398297     t=   349907.2
Qu      88346 E=     -406.8398024813 steps=  473 RMS= 0.94901E-03 Markov E=    -406.8404422     t=   349908.6
Qu      88347 E=     -406.8398217446 steps=  365 RMS= 0.78669E-03 Markov E=    -406.8398025     t=   349909.6
Qu      88348 E=     -403.4010541468 steps=  509 RMS= 0.81888E-03 Markov E=    -406.8398217     t=   349911.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88349  did not converge
Qu      88349 E=   418584.7693397629 steps= 7814 RMS= 0.19539E-01 Markov E=    -406.8398217     t=   349946.0
Qu      88350 E=     -406.8397382984 steps=  328 RMS= 0.90434E-03 Markov E=    -406.8398217     t=   349946.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      88351 E=     -389.1041205390 steps=  702 RMS= 0.96862E-03 Markov E=    -406.8397383     t=   349949.2
Qu      88352 E=     -406.8398120325 steps=  386 RMS= 0.88470E-03 Markov E=    -406.8397383     t=   349950.3
Qu      88353 E=     -402.9907829279 steps=  879 RMS= 0.71223E-03 Markov E=    -406.8398120     t=   349953.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88354  did not converge
Qu      88354 E=   968870.3501839797 steps=  199 RMS=  4419.4     Markov E=    -406.8398120     t=   349954.7
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      88355 E=     -393.0955612259 steps=  675 RMS= 0.87321E-03 Markov E=    -406.8398120     t=   349957.0
Qu      88356 E=     -379.5074119438 steps=  745 RMS= 0.81219E-03 Markov E=    -406.8398120     t=   349959.6
Qu      88357 E=     -395.3992169743 steps=  739 RMS= 0.85360E-03 Markov E=    -406.8398120     t=   349962.1
Qu      88358 E=     -386.6806276236 steps=  661 RMS= 0.89143E-03 Markov E=    -406.8398120     t=   349964.2
Qu      88359 E=     -403.4010377740 steps=  443 RMS= 0.87716E-03 Markov E=    -406.8398120     t=   349965.5
Qu      88360 E=     2918.8731127454 steps=  871 RMS= 0.70263E-03 Markov E=    -406.8398120     t=   349968.6
Qu      88361 E=     -384.1728239165 steps=  679 RMS= 0.62474E-03 Markov E=    -406.8398120     t=   349970.9
Qu      88362 E=     -400.0938156199 steps=  410 RMS= 0.98454E-03 Markov E=    -406.8398120     t=   349972.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88363  did not converge
Qu      88363 E=   557866.8981351141 steps= 6066 RMS= 0.20174E-01 Markov E=    -406.8398120     t=   349999.0
Qu      88364 E=     -403.0202338021 steps=  504 RMS= 0.97883E-03 Markov E=    -406.8398120     t=   350000.5
Qu      88365 E=     -406.8398325188 steps=  545 RMS= 0.96242E-03 Markov E=    -406.8398120     t=   350002.2
Qu      88366 E=     -390.1524370836 steps=  878 RMS= 0.73372E-03 Markov E=    -406.8398325     t=   350005.3
Qu      88367 E=     -394.8118861557 steps=  489 RMS= 0.88110E-03 Markov E=    -406.8398325     t=   350006.8
Qu      88368 E=     -389.8810782106 steps=  918 RMS= 0.99266E-03 Markov E=    -406.8398325     t=   350010.1
Qu      88369 E=     -386.9873093696 steps=  912 RMS= 0.93706E-03 Markov E=    -406.8398325     t=   350013.4
Qu      88370 E=     -403.6972431148 steps=  425 RMS= 0.99338E-03 Markov E=    -406.8398325     t=   350014.6
Qu      88371 E=     -379.3914620207 steps=  535 RMS= 0.94852E-03 Markov E=    -406.8398325     t=   350016.1
Qu      88372 E=     -401.8388987502 steps=  632 RMS= 0.98682E-03 Markov E=    -406.8398325     t=   350018.2
Qu      88373 E=     -402.5235470921 steps= 1213 RMS= 0.93878E-03 Markov E=    -406.8398325     t=   350022.7
Qu      88374 E=     -403.4014539122 steps=  751 RMS= 0.99509E-03 Markov E=    -406.8398325     t=   350025.3
Qu      88375 E=     -403.4010475940 steps=  407 RMS= 0.99902E-03 Markov E=    -406.8398325     t=   350026.5
Qu      88376 E=     -393.7244905093 steps=  843 RMS= 0.89393E-03 Markov E=    -406.8398325     t=   350029.5
Qu      88377 E=     -406.8399306123 steps=  870 RMS= 0.94182E-03 Markov E=    -406.8398325     t=   350032.6
Qu      88378 E=     -400.2539224638 steps=  469 RMS= 0.91115E-03 Markov E=    -406.8399306     t=   350034.0
Qu      88379 E=     -406.8398053051 steps=  406 RMS= 0.88085E-03 Markov E=    -406.8399306     t=   350035.1
Qu      88380 E=     -398.0645009047 steps=  554 RMS= 0.73631E-03 Markov E=    -406.8398053     t=   350036.9
Qu      88381 E=     -406.7688316279 steps=  687 RMS= 0.97458E-03 Markov E=    -406.8398053     t=   350039.2
Qu      88382 E=     -406.8398071377 steps=  358 RMS= 0.86911E-03 Markov E=    -406.7688316     t=   350040.1
Qu      88383 E=     -403.4008918121 steps=  544 RMS= 0.78238E-03 Markov E=    -406.8398071     t=   350041.8
Qu      88384 E=     -403.4010562460 steps=  492 RMS= 0.98503E-03 Markov E=    -406.8398071     t=   350043.3
Qu      88385 E=     -403.5177831841 steps=  505 RMS= 0.98638E-03 Markov E=    -406.8398071     t=   350044.8
Qu      88386 E=     -403.4020969813 steps=  604 RMS= 0.82881E-03 Markov E=    -406.8398071     t=   350046.7
Qu      88387 E=     -396.3810785745 steps=  484 RMS= 0.91972E-03 Markov E=    -406.8398071     t=   350048.2
Qu      88388 E=     -391.5433871767 steps=  907 RMS= 0.86529E-03 Markov E=    -406.8398071     t=   350051.4
Qu      88389 E=     -406.8399631188 steps=  591 RMS= 0.94997E-03 Markov E=    -406.8398071     t=   350053.3
Qu      88390 E=     2115.5420300742 steps=  473 RMS= 0.76276E-03 Markov E=    -406.8399631     t=   350054.6
Qu      88391 E=     -403.4010444890 steps=  452 RMS= 0.77342E-03 Markov E=    -406.8399631     t=   350055.9
Qu      88392 E=     -393.1996326244 steps=  635 RMS= 0.91640E-03 Markov E=    -406.8399631     t=   350058.1
Qu      88393 E=     -403.4010170415 steps=  474 RMS= 0.90100E-03 Markov E=    -406.8399631     t=   350059.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88394  did not converge
Qu      88394 E=   557878.3117388447 steps= 6173 RMS= 0.55229E-02 Markov E=    -406.8399631     t=   350086.9
Qu      88395 E=     -386.7552523198 steps=  630 RMS= 0.96236E-03 Markov E=    -406.8399631     t=   350089.0
Qu      88396 E=     -397.3007292608 steps=  427 RMS= 0.94775E-03 Markov E=    -406.8399631     t=   350090.2
Qu      88397 E=     -392.1463988772 steps=  519 RMS= 0.96849E-03 Markov E=    -406.8399631     t=   350091.7
Qu      88398 E=     -403.4009994659 steps=  699 RMS= 0.77865E-03 Markov E=    -406.8399631     t=   350094.1
Qu      88399 E=     -406.8398285398 steps=  481 RMS= 0.89101E-03 Markov E=    -406.8399631     t=   350095.5
Qu      88400 E=     -402.9907572503 steps=  628 RMS= 0.80043E-03 Markov E=    -406.8398285     t=   350097.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      88401 E=     -403.0997531911 steps=  879 RMS= 0.97976E-03 Markov E=    -406.8398285     t=   350100.8
Qu      88402 E=     -395.2677585487 steps=  596 RMS= 0.76831E-03 Markov E=    -406.8398285     t=   350102.7
Qu      88403 E=     -406.8398219177 steps=  436 RMS= 0.89068E-03 Markov E=    -406.8398285     t=   350104.0
Qu      88404 E=     -404.8860255974 steps=  353 RMS= 0.86682E-03 Markov E=    -406.8398219     t=   350104.9
Qu      88405 E=     -388.4891526917 steps=  705 RMS= 0.69072E-03 Markov E=    -406.8398219     t=   350107.3
Qu      88406 E=     -402.9906596453 steps=  775 RMS= 0.98908E-03 Markov E=    -406.8398219     t=   350110.0
Qu      88407 E=     -402.9909132370 steps=  626 RMS= 0.96593E-03 Markov E=    -402.9906596     t=   350112.1
Qu      88408 E=     -402.9907851084 steps=  407 RMS= 0.75245E-03 Markov E=    -402.9909132     t=   350113.3
Qu      88409 E=     -402.9910598305 steps=  717 RMS= 0.80887E-03 Markov E=    -402.9907851     t=   350115.8
Qu      88410 E=     -402.9907715879 steps=  471 RMS= 0.90535E-03 Markov E=    -402.9910598     t=   350117.2
Qu      88411 E=     -402.9907680653 steps=  444 RMS= 0.77544E-03 Markov E=    -402.9907716     t=   350118.4
Qu      88412 E=     -402.9907389280 steps=  386 RMS= 0.88694E-03 Markov E=    -402.9907681     t=   350119.5
Qu      88413 E=     -397.5888130103 steps=  365 RMS= 0.83819E-03 Markov E=    -402.9907389     t=   350120.5
Qu      88414 E=     -402.9907703701 steps=  332 RMS= 0.95378E-03 Markov E=    -402.9907389     t=   350121.3
Qu      88415 E=     -401.0941422892 steps=  423 RMS= 0.93076E-03 Markov E=    -402.9907704     t=   350122.5
Qu      88416 E=     -402.9907559956 steps=  589 RMS= 0.98371E-03 Markov E=    -402.9907704     t=   350124.4
Qu      88417 E=     -386.1043828613 steps=  492 RMS= 0.93289E-03 Markov E=    -402.9907560     t=   350125.9
Qu      88418 E=     -402.9907808063 steps=  473 RMS= 0.86173E-03 Markov E=    -402.9907560     t=   350127.3
Qu      88419 E=     -398.0472958940 steps=  536 RMS= 0.87159E-03 Markov E=    -402.9907808     t=   350129.0
Qu      88420 E=     -402.8542667018 steps=  829 RMS= 0.93466E-03 Markov E=    -402.9907808     t=   350131.8
Qu      88421 E=     -402.9958361539 steps=  704 RMS= 0.73745E-03 Markov E=    -402.8542667     t=   350134.2
Qu      88422 E=     -402.9917697739 steps=  825 RMS= 0.85184E-03 Markov E=    -402.9958362     t=   350137.1
Qu      88423 E=     -402.9919358186 steps=  544 RMS= 0.93277E-03 Markov E=    -402.9917698     t=   350138.7
Qu      88424 E=     -375.2447091362 steps=  778 RMS= 0.92711E-03 Markov E=    -402.9919358     t=   350141.4
Qu      88425 E=     -398.0473102843 steps=  475 RMS= 0.92257E-03 Markov E=    -402.9919358     t=   350142.9
Qu      88426 E=     -390.9079267305 steps=  598 RMS= 0.95000E-03 Markov E=    -402.9919358     t=   350144.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88427  did not converge
Qu      88427 E=     -370.2320799754 steps=  992 RMS= 0.49373E-02 Markov E=    -402.9919358     t=   350148.5
Qu      88428 E=     -395.8106846632 steps=  581 RMS= 0.91884E-03 Markov E=    -402.9919358     t=   350150.4
Qu      88429 E=     -402.9907399369 steps=  335 RMS= 0.88279E-03 Markov E=    -402.9919358     t=   350151.3
Qu      88430 E=     -402.9907502791 steps=  371 RMS= 0.91928E-03 Markov E=    -402.9907399     t=   350152.3
Qu      88431 E=     -391.7938818484 steps=  538 RMS= 0.77150E-03 Markov E=    -402.9907503     t=   350154.0
Qu      88432 E=     -403.0483878752 steps=  335 RMS= 0.88900E-03 Markov E=    -402.9907503     t=   350154.9
Qu      88433 E=     -395.3258453807 steps=  637 RMS= 0.93272E-03 Markov E=    -403.0483879     t=   350157.0
Qu      88434 E=     -391.8896433062 steps=  703 RMS= 0.87934E-03 Markov E=    -403.0483879     t=   350159.4
Qu      88435 E=     -403.0486036268 steps=  543 RMS= 0.99341E-03 Markov E=    -403.0483879     t=   350161.1
Qu      88436 E=     -402.6993602428 steps=  867 RMS= 0.95384E-03 Markov E=    -403.0486036     t=   350164.1
Qu      88437 E=     -403.0483798249 steps=  309 RMS= 0.94939E-03 Markov E=    -402.6993602     t=   350164.9
Qu      88438 E=     -403.0483187564 steps=  396 RMS= 0.96897E-03 Markov E=    -403.0483798     t=   350166.0
Qu      88439 E=     -398.9696464875 steps=  482 RMS= 0.79614E-03 Markov E=    -403.0483188     t=   350167.4
Qu      88440 E=     -407.1294280057 steps=  479 RMS= 0.84475E-03 Markov E=    -403.0483188     t=   350168.9
Qu      88441 E=     -388.1424700527 steps=  464 RMS= 0.95790E-03 Markov E=    -407.1294280     t=   350170.2
Qu      88442 E=     -406.8018126178 steps=  582 RMS= 0.99809E-03 Markov E=    -407.1294280     t=   350172.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88443  did not converge
Qu      88443 E=   418574.1249927063 steps= 4216 RMS= 0.31148E-02 Markov E=    -406.8018126     t=   350190.7
Qu      88444 E=     -392.9385223174 steps=  633 RMS= 0.82951E-03 Markov E=    -406.8018126     t=   350192.8
Qu      88445 E=     -403.4600991078 steps=  482 RMS= 0.96724E-03 Markov E=    -406.8018126     t=   350194.2
Qu      88446 E=     -399.5092071045 steps=  514 RMS= 0.67458E-03 Markov E=    -403.4600991     t=   350195.8
Qu      88447 E=     -403.4907977323 steps=  913 RMS= 0.89426E-03 Markov E=    -399.5092071     t=   350199.0
Qu      88448 E=     -402.5949833278 steps=  897 RMS= 0.97283E-03 Markov E=    -403.4907977     t=   350202.2
Qu      88449 E=     -391.0408372010 steps=  589 RMS= 0.97003E-03 Markov E=    -402.5949833     t=   350204.1
Qu      88450 E=     -380.6675967834 steps=  952 RMS= 0.98446E-03 Markov E=    -402.5949833     t=   350207.6
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      88451 E=     -402.5827951258 steps=  441 RMS= 0.61905E-03 Markov E=    -402.5949833     t=   350208.8
Qu      88452 E=     -406.7657908872 steps=  526 RMS= 0.96798E-03 Markov E=    -402.5827951     t=   350210.4
Qu      88453 E=     -402.5851463353 steps=  693 RMS= 0.92590E-03 Markov E=    -406.7657909     t=   350212.7
Qu      88454 E=     -394.2285970832 steps=  539 RMS= 0.90033E-03 Markov E=    -406.7657909     t=   350214.4
Qu      88455 E=     -406.7657725962 steps=  329 RMS= 0.94143E-03 Markov E=    -406.7657909     t=   350215.3
Qu      88456 E=     -406.7657338909 steps=  337 RMS= 0.99453E-03 Markov E=    -406.7657726     t=   350216.1
Qu      88457 E=     -390.9000142073 steps=  626 RMS= 0.92359E-03 Markov E=    -406.7657339     t=   350218.2
Qu      88458 E=     -387.8128963756 steps=  567 RMS= 0.88835E-03 Markov E=    -406.7657339     t=   350219.9
Qu      88459 E=     -402.5829106369 steps=  496 RMS= 0.94448E-03 Markov E=    -406.7657339     t=   350221.4
Qu      88460 E=     -406.7657736053 steps=  379 RMS= 0.73717E-03 Markov E=    -406.7657339     t=   350222.5
Qu      88461 E=     -390.1909427481 steps=  858 RMS= 0.56523E-03 Markov E=    -406.7657736     t=   350225.5
Qu      88462 E=   147605.3005646690 steps= 4058 RMS= 0.64703E-03 Markov E=    -406.7657736     t=   350243.2
Qu      88463 E=     -402.3253073845 steps=  919 RMS= 0.96639E-03 Markov E=    -406.7657736     t=   350246.5
Qu      88464 E=     -406.7657878246 steps=  489 RMS= 0.87373E-03 Markov E=    -402.3253074     t=   350247.9
Qu      88465 E=     -406.7657597743 steps=  338 RMS= 0.91294E-03 Markov E=    -406.7657878     t=   350248.8
Qu      88466 E=     -402.5829324164 steps=  464 RMS= 0.96603E-03 Markov E=    -406.7657598     t=   350250.2
Qu      88467 E=     -398.1004120656 steps=  615 RMS= 0.94133E-03 Markov E=    -406.7657598     t=   350252.2
Qu      88468 E=     -384.1444654123 steps=  655 RMS= 0.94901E-03 Markov E=    -406.7657598     t=   350254.4
Qu      88469 E=     -406.7657554275 steps=  382 RMS= 0.72837E-03 Markov E=    -406.7657598     t=   350255.4
Qu      88470 E=     -402.5829281991 steps=  529 RMS= 0.96137E-03 Markov E=    -406.7657554     t=   350257.1
Qu      88471 E=     -402.5830638230 steps=  623 RMS= 0.87551E-03 Markov E=    -406.7657554     t=   350259.1
Qu      88472 E=     -387.8838494329 steps=  922 RMS= 0.86705E-03 Markov E=    -406.7657554     t=   350262.5
Qu      88473 E=     -402.5829065461 steps=  523 RMS= 0.92260E-03 Markov E=    -406.7657554     t=   350264.1
Qu      88474 E=     -402.5828979361 steps=  447 RMS= 0.87617E-03 Markov E=    -406.7657554     t=   350265.4
Qu      88475 E=     -397.8379685914 steps=  614 RMS= 0.86656E-03 Markov E=    -406.7657554     t=   350267.4
Qu      88476 E=     -406.7657648277 steps=  456 RMS= 0.95062E-03 Markov E=    -406.7657554     t=   350268.7
Qu      88477 E=     -402.5829043813 steps=  831 RMS= 0.82369E-03 Markov E=    -406.7657648     t=   350271.7
Qu      88478 E=     -403.1831740496 steps=  809 RMS= 0.93570E-03 Markov E=    -402.5829044     t=   350274.5
Qu      88479 E=     -402.5829176842 steps=  645 RMS= 0.94063E-03 Markov E=    -403.1831740     t=   350276.7
Qu      88480 E=     -406.7657659088 steps=  393 RMS= 0.93411E-03 Markov E=    -402.5829177     t=   350277.8
Qu      88481 E=     -406.7657466709 steps=  338 RMS= 0.82062E-03 Markov E=    -406.7657659     t=   350278.6
Qu      88482 E=     -402.5829014881 steps=  418 RMS= 0.87337E-03 Markov E=    -406.7657467     t=   350279.8
Qu      88483 E=     -402.5829131385 steps=  434 RMS= 0.93050E-03 Markov E=    -406.7657467     t=   350281.1
Qu      88484 E=     -406.7657758612 steps=  402 RMS= 0.65291E-03 Markov E=    -406.7657467     t=   350282.2
Qu      88485 E=     -382.5511326258 steps=  878 RMS= 0.98241E-03 Markov E=    -406.7657759     t=   350285.3
Qu      88486 E=     -396.4112309950 steps=  480 RMS= 0.99922E-03 Markov E=    -406.7657759     t=   350286.7
Qu      88487 E=     -393.0339135878 steps=  466 RMS= 0.84714E-03 Markov E=    -406.7657759     t=   350288.1
Qu      88488 E=     -393.4233058539 steps= 1061 RMS= 0.98162E-03 Markov E=    -406.7657759     t=   350291.9
Qu      88489 E=     -386.3098385575 steps=  739 RMS= 0.89128E-03 Markov E=    -406.7657759     t=   350294.4
Qu      88490 E=     -390.6611236151 steps=  602 RMS= 0.98088E-03 Markov E=    -406.7657759     t=   350296.4
Qu      88491 E=     -402.5827502684 steps=  741 RMS= 0.74724E-03 Markov E=    -406.7657759     t=   350298.9
Qu      88492 E=     -406.7657749549 steps=  320 RMS= 0.85606E-03 Markov E=    -406.7657759     t=   350299.7
Qu      88493 E=     -402.5829104173 steps=  533 RMS= 0.94654E-03 Markov E=    -406.7657750     t=   350301.4
Qu      88494 E=     -397.9153555003 steps=  651 RMS= 0.77971E-03 Markov E=    -402.5829104     t=   350303.6
Qu      88495 E=     -402.5829148191 steps=  400 RMS= 0.98059E-03 Markov E=    -402.5829104     t=   350304.7
Qu      88496 E=     -402.5828995774 steps=  520 RMS= 0.99110E-03 Markov E=    -402.5829148     t=   350306.3
Qu      88497 E=     -402.4953505843 steps=  506 RMS= 0.97791E-03 Markov E=    -402.5828996     t=   350307.9
Qu      88498 E=     -402.4953444103 steps=  405 RMS= 0.94162E-03 Markov E=    -402.4953506     t=   350309.0
Qu      88499 E=     -402.4994551910 steps=  630 RMS= 0.97507E-03 Markov E=    -402.4953444     t=   350311.0
Qu      88500 E=     -402.4953507931 steps=  422 RMS= 0.73024E-03 Markov E=    -402.4994552     t=   350312.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench   88501  did not converge
Qu      88501 E=   919926.8664619408 steps=10000 RMS=  1.3402     Markov E=    -402.4953508     t=   350357.0
Qu      88502 E=     -406.7603487444 steps=  508 RMS= 0.86503E-03 Markov E=    -402.4953508     t=   350358.5
Qu      88503 E=     -389.7904662516 steps=  478 RMS= 0.97983E-03 Markov E=    -406.7603487     t=   350359.9
Qu      88504 E=     -402.4953229734 steps=  583 RMS= 0.94400E-03 Markov E=    -406.7603487     t=   350361.8
Qu      88505 E=     -392.0851496569 steps=  600 RMS= 0.94672E-03 Markov E=    -406.7603487     t=   350363.7
Qu      88506 E=     -387.0771042286 steps=  688 RMS= 0.90276E-03 Markov E=    -406.7603487     t=   350366.0
Qu      88507 E=     -380.3371417958 steps= 1441 RMS= 0.97791E-03 Markov E=    -406.7603487     t=   350371.7
Qu      88508 E=     -402.4747001039 steps=  722 RMS= 0.89382E-03 Markov E=    -406.7603487     t=   350374.1
Qu      88509 E=     2980.0018653396 steps=  764 RMS= 0.98460E-03 Markov E=    -406.7603487     t=   350376.8
Qu      88510 E=     -386.4199611654 steps=  714 RMS= 0.71915E-03 Markov E=    -406.7603487     t=   350379.1
Qu      88511 E=     -383.1779159293 steps=  642 RMS= 0.86020E-03 Markov E=    -406.7603487     t=   350381.2
Qu      88512 E=     -379.3277027175 steps=  840 RMS= 0.64497E-03 Markov E=    -406.7603487     t=   350384.2
Qu      88513 E=     -387.2881735199 steps=  620 RMS= 0.94628E-03 Markov E=    -406.7603487     t=   350386.2
Qu      88514 E=     -383.4799487772 steps=  761 RMS= 0.72892E-03 Markov E=    -406.7603487     t=   350388.8
Qu      88515 E=     -402.4953529649 steps=  510 RMS= 0.96376E-03 Markov E=    -406.7603487     t=   350390.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88516  did not converge
Qu      88516 E=   563067.6902348552 steps= 5665 RMS= 0.35279E-02 Markov E=    -406.7603487     t=   350415.8
Qu      88517 E=     -402.4953476221 steps=  456 RMS= 0.95247E-03 Markov E=    -406.7603487     t=   350417.1
Qu      88518 E=     -402.4953509286 steps=  450 RMS= 0.99363E-03 Markov E=    -406.7603487     t=   350418.4
Qu      88519 E=     -394.4152838510 steps=  692 RMS= 0.84984E-03 Markov E=    -406.7603487     t=   350420.8
Qu      88520 E=     -402.4953527118 steps=  465 RMS= 0.83835E-03 Markov E=    -406.7603487     t=   350422.1
Qu      88521 E=     -384.5376889484 steps=  788 RMS= 0.61251E-03 Markov E=    -406.7603487     t=   350424.8
Qu      88522 E=     -391.1933449724 steps=  637 RMS= 0.66162E-03 Markov E=    -406.7603487     t=   350427.0
Qu      88523 E=     -402.4953521947 steps=  449 RMS= 0.92069E-03 Markov E=    -406.7603487     t=   350428.3
Qu      88524 E=     -389.4227059741 steps=  559 RMS= 0.96395E-03 Markov E=    -406.7603487     t=   350430.0
Qu      88525 E=     -390.1297080666 steps=  493 RMS= 0.97275E-03 Markov E=    -406.7603487     t=   350431.5
Qu      88526 E=     -395.9281611730 steps=  636 RMS= 0.87070E-03 Markov E=    -406.7603487     t=   350433.6
Qu      88527 E=     -392.9817058181 steps=  605 RMS= 0.94146E-03 Markov E=    -406.7603487     t=   350435.6
Qu      88528 E=     -393.4493205245 steps= 1108 RMS= 0.93447E-03 Markov E=    -406.7603487     t=   350439.8
Qu      88529 E=     -402.2162011194 steps=  459 RMS= 0.81580E-03 Markov E=    -406.7603487     t=   350441.1
Qu      88530 E=     -406.7603001163 steps=  290 RMS= 0.89826E-03 Markov E=    -406.7603487     t=   350441.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88531  did not converge
Qu      88531 E=   557869.8630689019 steps= 7075 RMS= 0.72228E-02 Markov E=    -406.7603001     t=   350473.9
Qu      88532 E=     -393.3738002302 steps=  822 RMS= 0.92569E-03 Markov E=    -406.7603001     t=   350476.8
Qu      88533 E=     -406.7603273850 steps=  848 RMS= 0.93576E-03 Markov E=    -406.7603001     t=   350479.9
Qu      88534 E=     -391.0308009381 steps=  710 RMS= 0.98671E-03 Markov E=    -406.7603274     t=   350482.3
Qu      88535 E=     -378.6246580539 steps=  770 RMS= 0.87870E-03 Markov E=    -406.7603274     t=   350485.0
Qu      88536 E=     -376.7206909504 steps=  760 RMS= 0.97318E-03 Markov E=    -406.7603274     t=   350487.6
Qu      88537 E=     -399.9725073237 steps=  465 RMS= 0.91613E-03 Markov E=    -406.7603274     t=   350489.0
WARNING - Quench   88538  did not converge
Qu      88538 E=  1644858.6130995960 steps=10000 RMS=  1.1799     Markov E=    -406.7603274     t=   350533.8
Qu      88539 E=     -406.7603296211 steps=  357 RMS= 0.90473E-03 Markov E=    -406.7603274     t=   350534.8
Qu      88540 E=     -399.7662119543 steps=  570 RMS= 0.91642E-03 Markov E=    -406.7603296     t=   350536.6
Qu      88541 E=     -406.7603483386 steps=  482 RMS= 0.94212E-03 Markov E=    -406.7603296     t=   350538.0
Qu      88542 E=     -406.7603143335 steps=  334 RMS= 0.98466E-03 Markov E=    -406.7603483     t=   350538.9
Qu      88543 E=     -402.4953415355 steps=  455 RMS= 0.91063E-03 Markov E=    -406.7603143     t=   350540.2
Qu      88544 E=     -387.0770428404 steps=  893 RMS= 0.87838E-03 Markov E=    -406.7603143     t=   350543.4
WARNING - Quench   88545  did not converge
Qu      88545 E=  1460414.1915301560 steps=10000 RMS=  11.729     Markov E=    -406.7603143     t=   350589.0
Qu      88546 E=     -388.4289952603 steps=  963 RMS= 0.80555E-03 Markov E=    -406.7603143     t=   350592.4
Qu      88547 E=     -406.1232009381 steps=  430 RMS= 0.89624E-03 Markov E=    -406.7603143     t=   350593.7
Qu      88548 E=     -401.8691227236 steps=  452 RMS= 0.97768E-03 Markov E=    -406.1232009     t=   350595.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88549  did not converge
Qu      88549 E=   414325.7642377224 steps= 7611 RMS= 0.70743E-02 Markov E=    -406.1232009     t=   350629.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88550  did not converge
Qu      88550 E=   919928.9877690024 steps= 7450 RMS= 0.19850E-01 Markov E=    -406.1232009     t=   350662.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      88551 E=     -396.1720884075 steps=  762 RMS= 0.93223E-03 Markov E=    -406.1232009     t=   350665.3
Qu      88552 E=     -406.1232059017 steps=  454 RMS= 0.98004E-03 Markov E=    -406.1232009     t=   350666.6
Qu      88553 E=     -394.7047242441 steps=  564 RMS= 0.96896E-03 Markov E=    -406.1232059     t=   350668.4
Qu      88554 E=     -379.6518649570 steps=  457 RMS= 0.89262E-03 Markov E=    -406.1232059     t=   350669.7
Qu      88555 E=     -401.8690748723 steps=  602 RMS= 0.99465E-03 Markov E=    -406.1232059     t=   350671.7
Qu      88556 E=     -406.1231724244 steps=  620 RMS= 0.78327E-03 Markov E=    -406.1232059     t=   350673.8
Qu      88557 E=     6612.2295862284 steps=  889 RMS= 0.78354E-03 Markov E=    -406.1231724     t=   350676.9
Qu      88558 E=     -392.0588725911 steps=  394 RMS= 0.96627E-03 Markov E=    -406.1231724     t=   350677.9
Qu      88559 E=     -406.1231953203 steps=  375 RMS= 0.78700E-03 Markov E=    -406.1231724     t=   350679.0
Qu      88560 E=     -406.7601756080 steps=  528 RMS= 0.83756E-03 Markov E=    -406.1231953     t=   350680.6
Qu      88561 E=     -406.7603334363 steps=  490 RMS= 0.75105E-03 Markov E=    -406.7601756     t=   350682.0
Qu      88562 E=     -400.8390317575 steps=  392 RMS= 0.90106E-03 Markov E=    -406.7603334     t=   350683.1
Qu      88563 E=     -387.1669752236 steps=  760 RMS= 0.88146E-03 Markov E=    -406.7603334     t=   350685.6
Qu      88564 E=     -386.4295702610 steps=  643 RMS= 0.89240E-03 Markov E=    -406.7603334     t=   350687.7
Qu      88565 E=     -396.2925977644 steps=  500 RMS= 0.71546E-03 Markov E=    -406.7603334     t=   350689.2
Qu      88566 E=     2099.4001386893 steps=  580 RMS= 0.82410E-03 Markov E=    -406.7603334     t=   350691.1
Qu      88567 E=     -385.9651004393 steps=  767 RMS= 0.80042E-03 Markov E=    -406.7603334     t=   350693.7
Qu      88568 E=     -387.4168988263 steps=  845 RMS= 0.72101E-03 Markov E=    -406.7603334     t=   350696.6
Qu      88569 E=     -406.7603476357 steps=  559 RMS= 0.71281E-03 Markov E=    -406.7603334     t=   350698.4
Qu      88570 E=     -401.9046422572 steps=  685 RMS= 0.81225E-03 Markov E=    -406.7603476     t=   350700.7
Qu      88571 E=     -406.7604237346 steps=  489 RMS= 0.90631E-03 Markov E=    -406.7603476     t=   350702.1
Qu      88572 E=     -402.4953542954 steps=  432 RMS= 0.71700E-03 Markov E=    -406.7604237     t=   350703.4
Qu      88573 E=   147653.1662736802 steps= 4770 RMS= 0.49614E-03 Markov E=    -406.7604237     t=   350724.1
Qu      88574 E=     -387.7369978923 steps=  872 RMS= 0.73667E-03 Markov E=    -406.7604237     t=   350727.3
Qu      88575 E=     -402.4953570242 steps=  497 RMS= 0.96795E-03 Markov E=    -406.7604237     t=   350728.8
Qu      88576 E=     -390.1644279203 steps=  520 RMS= 0.87997E-03 Markov E=    -406.7604237     t=   350730.4
Qu      88577 E=     -402.4953578196 steps=  439 RMS= 0.90837E-03 Markov E=    -406.7604237     t=   350731.7
Qu      88578 E=     -384.0379739068 steps=  540 RMS= 0.97132E-03 Markov E=    -406.7604237     t=   350733.4
Qu      88579 E=     -397.3956540698 steps=  518 RMS= 0.96484E-03 Markov E=    -406.7604237     t=   350735.0
Qu      88580 E=     -402.1712030842 steps=  888 RMS= 0.95325E-03 Markov E=    -406.7604237     t=   350738.1
Qu      88581 E=     -402.4952479577 steps=  496 RMS= 0.98428E-03 Markov E=    -406.7604237     t=   350739.6
Qu      88582 E=     -374.9161883956 steps=  462 RMS= 0.72572E-03 Markov E=    -406.7604237     t=   350740.9
Qu      88583 E=     -397.7439279724 steps=  528 RMS= 0.95945E-03 Markov E=    -406.7604237     t=   350742.6
Qu      88584 E=     -388.0701561480 steps=  648 RMS= 0.97421E-03 Markov E=    -406.7604237     t=   350744.7
Qu      88585 E=     -402.4953205153 steps=  540 RMS= 0.98589E-03 Markov E=    -406.7604237     t=   350746.4
Qu      88586 E=     -402.4953457532 steps=  539 RMS= 0.95790E-03 Markov E=    -406.7604237     t=   350748.1
Qu      88587 E=     -386.7097802776 steps=  440 RMS= 0.85739E-03 Markov E=    -406.7604237     t=   350749.3
Qu      88588 E=     -406.7602721024 steps=  630 RMS= 0.87201E-03 Markov E=    -406.7604237     t=   350751.4
Qu      88589 E=     -402.6844986883 steps=  392 RMS= 0.91827E-03 Markov E=    -406.7602721     t=   350752.5
Qu      88590 E=     -402.6125341932 steps=  697 RMS= 0.97760E-03 Markov E=    -406.7602721     t=   350754.9
Qu      88591 E=     -406.7604044884 steps=  645 RMS= 0.97836E-03 Markov E=    -406.7602721     t=   350757.1
Qu      88592 E=     -402.4953297468 steps=  514 RMS= 0.81371E-03 Markov E=    -406.7604045     t=   350758.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88593  did not converge
Qu      88593 E=  1016953.3265651110 steps=  196 RMS=  588.93     Markov E=    -406.7604045     t=   350759.8
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle64.933 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench   88594  did not converge
Qu      88594 E=  1032264.7394065430 steps=10000 RMS= 0.30669     Markov E=    -406.7604045     t=   350804.4
Qu      88595 E=     -406.7603325313 steps=  443 RMS= 0.87818E-03 Markov E=    -406.7604045     t=   350805.7
Qu      88596 E=     -391.9981623910 steps=  541 RMS= 0.79417E-03 Markov E=    -406.7603325     t=   350807.3
Qu      88597 E=     -383.6376503795 steps=  852 RMS= 0.65687E-03 Markov E=    -406.7603325     t=   350810.3
Qu      88598 E=     -394.7378541740 steps=  511 RMS= 0.96648E-03 Markov E=    -406.7603325     t=   350811.9
Qu      88599 E=     -402.4953397488 steps=  672 RMS= 0.88391E-03 Markov E=    -406.7603325     t=   350814.1
Qu      88600 E=     -402.4953103881 steps=  562 RMS= 0.99615E-03 Markov E=    -406.7603325     t=   350815.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      88601 E=     -385.5958900558 steps=  760 RMS= 0.82880E-03 Markov E=    -406.7603325     t=   350818.6
Qu      88602 E=     -391.1521221441 steps=  795 RMS= 0.87139E-03 Markov E=    -406.7603325     t=   350821.4
Qu      88603 E=     -406.7602665121 steps=  843 RMS= 0.64577E-03 Markov E=    -406.7603325     t=   350824.5
Qu      88604 E=     -387.1968719208 steps= 1254 RMS= 0.93272E-03 Markov E=    -406.7602665     t=   350829.3
Qu      88605 E=     -406.7603121828 steps=  372 RMS= 0.79736E-03 Markov E=    -406.7602665     t=   350830.3
Qu      88606 E=     -380.7101546731 steps=  793 RMS= 0.91646E-03 Markov E=    -406.7603122     t=   350833.1
Qu      88607 E=     -383.7636508472 steps=  693 RMS= 0.45118E-03 Markov E=    -406.7603122     t=   350835.4
Qu      88608 E=     -391.0017594087 steps=  891 RMS= 0.69029E-03 Markov E=    -406.7603122     t=   350838.6
Qu      88609 E=     -381.5968450039 steps=  654 RMS= 0.72597E-03 Markov E=    -406.7603122     t=   350840.7
Qu      88610 E=     -401.7148056151 steps=  487 RMS= 0.95011E-03 Markov E=    -406.7603122     t=   350842.2
Qu      88611 E=     -406.7603116318 steps=  349 RMS= 0.82301E-03 Markov E=    -406.7603122     t=   350843.1
Qu      88612 E=     -406.7603238717 steps=  548 RMS= 0.98876E-03 Markov E=    -406.7603116     t=   350844.8
Qu      88613 E=     -398.4002707858 steps=  681 RMS= 0.94590E-03 Markov E=    -406.7603239     t=   350847.1
Qu      88614 E=     -406.7657398644 steps=  547 RMS= 0.95812E-03 Markov E=    -406.7603239     t=   350848.8
Qu      88615 E=     -404.1914565742 steps=  520 RMS= 0.90949E-03 Markov E=    -406.7657399     t=   350850.4
Qu      88616 E=     -398.6037375147 steps=  968 RMS= 0.88898E-03 Markov E=    -406.7657399     t=   350854.0
Qu      88617 E=     -406.7657729122 steps=  605 RMS= 0.72468E-03 Markov E=    -406.7657399     t=   350856.0
Qu      88618 E=     -402.2162022010 steps=  418 RMS= 0.99724E-03 Markov E=    -406.7657729     t=   350857.1
Qu      88619 E=     -385.7305971770 steps=  603 RMS= 0.96324E-03 Markov E=    -402.2162022     t=   350859.1
Qu      88620 E=     -389.4795190876 steps=  742 RMS= 0.71217E-03 Markov E=    -402.2162022     t=   350861.7
Qu      88621 E=     -402.2161447227 steps=  437 RMS= 0.96397E-03 Markov E=    -402.2162022     t=   350862.9
Qu      88622 E=     -391.2144724913 steps=  758 RMS= 0.97136E-03 Markov E=    -402.2161447     t=   350865.6
Qu      88623 E=     -402.4237482294 steps=  754 RMS= 0.78091E-03 Markov E=    -402.2161447     t=   350868.1
Qu      88624 E=     -402.5829237273 steps=  400 RMS= 0.87437E-03 Markov E=    -402.4237482     t=   350869.3
Qu      88625 E=     -402.5829105329 steps=  395 RMS= 0.91063E-03 Markov E=    -402.5829237     t=   350870.4
Qu      88626 E=     -402.5828680110 steps=  355 RMS= 0.99058E-03 Markov E=    -402.5829105     t=   350871.3
Qu      88627 E=     -402.1009890458 steps=  378 RMS= 0.97749E-03 Markov E=    -402.5828680     t=   350872.3
Qu      88628 E=     -393.8469272772 steps=  657 RMS= 0.86125E-03 Markov E=    -402.1009890     t=   350874.5
Qu      88629 E=     -379.7139317218 steps=  671 RMS= 0.98878E-03 Markov E=    -402.1009890     t=   350876.8
Qu      88630 E=     -400.7771301705 steps=  675 RMS= 0.93107E-03 Markov E=    -402.1009890     t=   350879.1
Qu      88631 E=     -402.1010030956 steps=  537 RMS= 0.89407E-03 Markov E=    -402.1009890     t=   350880.8
Qu      88632 E=     -395.2974410773 steps=  551 RMS= 0.90402E-03 Markov E=    -402.1010031     t=   350882.5
Qu      88633 E=     -388.3297584058 steps=  610 RMS= 0.86282E-03 Markov E=    -402.1010031     t=   350884.5
Qu      88634 E=     -389.8875741192 steps=  610 RMS= 0.93335E-03 Markov E=    -402.1010031     t=   350886.5
Qu      88635 E=     -402.1009901422 steps=  474 RMS= 0.87159E-03 Markov E=    -402.1010031     t=   350887.9
Qu      88636 E=     -402.3729735276 steps= 1080 RMS= 0.96407E-03 Markov E=    -402.1009901     t=   350892.1
Qu      88637 E=     -382.0836547395 steps=  622 RMS= 0.79412E-03 Markov E=    -402.3729735     t=   350894.1
Qu      88638 E=     -402.3729598660 steps=  881 RMS= 0.96699E-03 Markov E=    -402.3729735     t=   350897.3
Qu      88639 E=     -402.1862190280 steps=  677 RMS= 0.89891E-03 Markov E=    -402.3729599     t=   350899.7
Qu      88640 E=     -390.5016622531 steps=  790 RMS= 0.93784E-03 Markov E=    -402.1862190     t=   350902.4
Qu      88641 E=     -367.4885790560 steps=  764 RMS= 0.86510E-03 Markov E=    -402.1862190     t=   350905.1
Qu      88642 E=     -400.1610485081 steps=  846 RMS= 0.98380E-03 Markov E=    -402.1862190     t=   350908.1
Qu      88643 E=     -399.8015150096 steps=  458 RMS= 0.88124E-03 Markov E=    -402.1862190     t=   350909.4
Qu      88644 E=     -388.6468260139 steps=  702 RMS= 0.89376E-03 Markov E=    -402.1862190     t=   350911.8
Qu      88645 E=     -398.3614450328 steps=  811 RMS= 0.58090E-03 Markov E=    -402.1862190     t=   350914.7
Qu      88646 E=     -402.1861166323 steps=  345 RMS= 0.98449E-03 Markov E=    -402.1862190     t=   350915.6
Qu      88647 E=     -400.1151550207 steps=  379 RMS= 0.97884E-03 Markov E=    -402.1861166     t=   350916.6
Qu      88648 E=     -399.2307029755 steps=  444 RMS= 0.91761E-03 Markov E=    -400.1151550     t=   350917.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88649  did not converge
Qu      88649 E=     -393.8627573309 steps=  986 RMS=  1.6154     Markov E=    -399.2307030     t=   350921.5
WARNING - Quench   88650  did not converge
Qu      88650 E=  1067068.2596551370 steps=10000 RMS=  2.1308     Markov E=    -399.2307030     t=   350966.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      88651 E=     -388.6329547001 steps=  682 RMS= 0.97458E-03 Markov E=    -399.2307030     t=   350968.5
Qu      88652 E=     -399.2306494380 steps=  667 RMS= 0.67673E-03 Markov E=    -399.2307030     t=   350970.7
Qu      88653 E=     -399.2306430847 steps=  734 RMS= 0.69072E-03 Markov E=    -399.2306494     t=   350973.3
Qu      88654 E=     -391.4571145160 steps=  596 RMS= 0.90647E-03 Markov E=    -399.2306431     t=   350975.2
Qu      88655 E=     -397.9920681856 steps=  607 RMS= 0.84575E-03 Markov E=    -399.2306431     t=   350977.2
Qu      88656 E=     -399.8108444920 steps=  504 RMS= 0.79993E-03 Markov E=    -399.2306431     t=   350978.8
Qu      88657 E=     -393.7792997415 steps=  516 RMS= 0.73272E-03 Markov E=    -399.8108445     t=   350980.3
Qu      88658 E=     -400.6135546026 steps=  507 RMS= 0.98449E-03 Markov E=    -399.8108445     t=   350981.9
Qu      88659 E=     -396.2962521841 steps=  391 RMS= 0.90698E-03 Markov E=    -400.6135546     t=   350982.9
Qu      88660 E=     -389.3690762636 steps=  608 RMS= 0.94468E-03 Markov E=    -400.6135546     t=   350984.9
Qu      88661 E=     -389.5459707551 steps=  531 RMS= 0.96298E-03 Markov E=    -400.6135546     t=   350986.6
Qu      88662 E=     -400.6135922323 steps=  929 RMS= 0.75627E-03 Markov E=    -400.6135546     t=   350990.1
Qu      88663 E=     -400.1425896512 steps=  633 RMS= 0.85835E-03 Markov E=    -400.6135922     t=   350992.2
Qu      88664 E=     -400.1425860567 steps=  426 RMS= 0.94993E-03 Markov E=    -400.1425897     t=   350993.4
Qu      88665 E=     -397.3650496544 steps=  596 RMS= 0.77475E-03 Markov E=    -400.1425861     t=   350995.3
Qu      88666 E=     -396.1827718451 steps=  486 RMS= 0.95850E-03 Markov E=    -400.1425861     t=   350996.8
Qu      88667 E=     -390.8520146887 steps=  783 RMS= 0.71466E-03 Markov E=    -400.1425861     t=   350999.5
Qu      88668 E=     -403.3506049148 steps= 1442 RMS= 0.89046E-03 Markov E=    -400.1425861     t=   351004.9
Qu      88669 E=     -403.5962780272 steps=  323 RMS= 0.99806E-03 Markov E=    -403.3506049     t=   351005.7
Qu      88670 E=     -388.3496615296 steps=  844 RMS= 0.59959E-03 Markov E=    -403.5962780     t=   351008.7
Qu      88671 E=     -384.9357891256 steps=  654 RMS= 0.97591E-03 Markov E=    -403.5962780     t=   351010.9
Qu      88672 E=     -392.1502886494 steps= 1207 RMS= 0.87643E-03 Markov E=    -403.5962780     t=   351015.3
Qu      88673 E=     -402.4846802649 steps=  435 RMS= 0.92882E-03 Markov E=    -403.5962780     t=   351016.6
Qu      88674 E=     -377.7130235910 steps=  749 RMS= 0.99817E-03 Markov E=    -403.5962780     t=   351019.2
Qu      88675 E=     -390.6074976477 steps=  641 RMS= 0.67560E-03 Markov E=    -403.5962780     t=   351021.3
Qu      88676 E=     -389.3298466086 steps=  484 RMS= 0.87649E-03 Markov E=    -403.5962780     t=   351022.7
Qu      88677 E=     -403.4843758320 steps=  448 RMS= 0.94343E-03 Markov E=    -403.5962780     t=   351024.0
Qu      88678 E=     -401.1857746122 steps=  623 RMS= 0.65388E-03 Markov E=    -403.4843758     t=   351026.1
Qu      88679 E=     -403.4843828370 steps=  558 RMS= 0.86141E-03 Markov E=    -403.4843758     t=   351027.9
Qu      88680 E=     -387.9310186732 steps=  529 RMS= 0.75902E-03 Markov E=    -403.4843828     t=   351029.6
Qu      88681 E=     -390.7837110210 steps=  540 RMS= 0.91886E-03 Markov E=    -403.4843828     t=   351031.2
Qu      88682 E=     -397.6317778395 steps=  674 RMS= 0.93814E-03 Markov E=    -403.4843828     t=   351033.5
Qu      88683 E=     -386.3097223178 steps=  626 RMS= 0.80437E-03 Markov E=    -403.4843828     t=   351035.5
Qu      88684 E=     -403.4404595500 steps=  668 RMS= 0.97331E-03 Markov E=    -403.4843828     t=   351037.8
Qu      88685 E=     -395.5876944653 steps=  586 RMS= 0.84813E-03 Markov E=    -403.4404596     t=   351039.7
Qu      88686 E=     -402.5579309772 steps=  607 RMS= 0.78832E-03 Markov E=    -403.4404596     t=   351041.7
Qu      88687 E=     -399.3781037388 steps=  866 RMS= 0.81983E-03 Markov E=    -402.5579310     t=   351044.8
Qu      88688 E=     -401.8442588404 steps=  663 RMS= 0.91512E-03 Markov E=    -399.3781037     t=   351046.9
Qu      88689 E=     -387.2211945930 steps=  696 RMS= 0.90124E-03 Markov E=    -401.8442588     t=   351049.3
Qu      88690 E=     -395.1261083754 steps=  626 RMS= 0.98492E-03 Markov E=    -401.8442588     t=   351051.3
Qu      88691 E=     -383.4225257602 steps= 1112 RMS= 0.98682E-03 Markov E=    -401.8442588     t=   351055.5
Qu      88692 E=     -402.9366533290 steps=  627 RMS= 0.95754E-03 Markov E=    -401.8442588     t=   351057.6
Qu      88693 E=     -402.1706134547 steps=  657 RMS= 0.69102E-03 Markov E=    -402.9366533     t=   351059.8
Qu      88694 E=     -381.0650756299 steps=  560 RMS= 0.92072E-03 Markov E=    -402.1706135     t=   351061.6
Qu      88695 E=     -385.9839766712 steps=  716 RMS= 0.92166E-03 Markov E=    -402.1706135     t=   351064.0
Qu      88696 E=     -402.1708295912 steps=  418 RMS= 0.94717E-03 Markov E=    -402.1706135     t=   351065.2
Qu      88697 E=     -402.9582361667 steps=  429 RMS= 0.97880E-03 Markov E=    -402.1708296     t=   351066.4
Qu      88698 E=     -392.7473119086 steps=  715 RMS= 0.99401E-03 Markov E=    -402.9582362     t=   351068.8
Qu      88699 E=     -389.7321208803 steps=  564 RMS= 0.95747E-03 Markov E=    -402.9582362     t=   351070.7
Qu      88700 E=     -402.9582249176 steps=  412 RMS= 0.82514E-03 Markov E=    -402.9582362     t=   351071.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      88701 E=     -396.9157075586 steps=  757 RMS= 0.62875E-03 Markov E=    -402.9582249     t=   351074.5
Qu      88702 E=     -378.5804072696 steps=  854 RMS= 0.67333E-03 Markov E=    -402.9582249     t=   351077.6
Qu      88703 E=     -401.7875260640 steps=  365 RMS= 0.99444E-03 Markov E=    -402.9582249     t=   351078.5
Qu      88704 E=     -389.4040022892 steps=  916 RMS= 0.91889E-03 Markov E=    -402.9582249     t=   351081.9
Qu      88705 E=     -389.7542944545 steps=  432 RMS= 0.95087E-03 Markov E=    -402.9582249     t=   351083.1
Qu      88706 E=     -390.3042043198 steps=  544 RMS= 0.85696E-03 Markov E=    -402.9582249     t=   351084.7
Qu      88707 E=     -390.3492811598 steps=  806 RMS= 0.76513E-03 Markov E=    -402.9582249     t=   351087.6
Qu      88708 E=     -386.4004865410 steps=  470 RMS= 0.98828E-03 Markov E=    -402.9582249     t=   351088.9
Qu      88709 E=     -396.9161882305 steps=  714 RMS= 0.82957E-03 Markov E=    -402.9582249     t=   351091.4
Qu      88710 E=     -402.9814478377 steps=  598 RMS= 0.85135E-03 Markov E=    -402.9582249     t=   351093.3
Qu      88711 E=     -403.4404814197 steps=  478 RMS= 0.89179E-03 Markov E=    -402.9814478     t=   351094.7
Qu      88712 E=     -402.4825572945 steps=  476 RMS= 0.73651E-03 Markov E=    -403.4404814     t=   351096.1
Qu      88713 E=     -397.1927046241 steps=  700 RMS= 0.68751E-03 Markov E=    -402.4825573     t=   351098.5
Qu      88714 E=     -401.7990192104 steps=  612 RMS= 0.74068E-03 Markov E=    -402.4825573     t=   351100.5
Qu      88715 E=     -388.1774877024 steps=  699 RMS= 0.93661E-03 Markov E=    -402.4825573     t=   351102.8
WARNING - Quench   88716  did not converge
Qu      88716 E=  1644847.2784021940 steps=10000 RMS= 0.30124     Markov E=    -402.4825573     t=   351148.1
WARNING - Quench   88717  did not converge
Qu      88717 E=  1740578.9799978970 steps=10000 RMS= 0.43236     Markov E=    -402.4825573     t=   351193.1
Qu      88718 E=     -390.7119826549 steps=  487 RMS= 0.89466E-03 Markov E=    -402.4825573     t=   351194.6
Qu      88719 E=     -384.2541434079 steps=  573 RMS= 0.99621E-03 Markov E=    -402.4825573     t=   351196.4
Qu      88720 E=     -398.1514545960 steps=  745 RMS= 0.65974E-03 Markov E=    -402.4825573     t=   351199.0
Qu      88721 E=     -390.9776378295 steps=  912 RMS= 0.91228E-03 Markov E=    -398.1514546     t=   351202.3
Qu      88722 E=     -400.1396768258 steps=  604 RMS= 0.39454E-03 Markov E=    -398.1514546     t=   351204.2
WARNING - Quench   88723  did not converge
Qu      88723 E=  1721387.9786823300 steps=10000 RMS=  1.1737     Markov E=    -400.1396768     t=   351248.7
Qu      88724 E=     -390.7431329897 steps=  645 RMS= 0.94253E-03 Markov E=    -400.1396768     t=   351250.8
Qu      88725 E=     -398.1514655352 steps=  417 RMS= 0.99886E-03 Markov E=    -400.1396768     t=   351251.9
Qu      88726 E=     -395.2612703513 steps=  715 RMS= 0.86908E-03 Markov E=    -400.1396768     t=   351254.3
Qu      88727 E=     -374.2585504901 steps=  457 RMS= 0.86948E-03 Markov E=    -400.1396768     t=   351255.6
Qu      88728 E=     -400.1361190204 steps=  435 RMS= 0.90397E-03 Markov E=    -400.1396768     t=   351256.7
Qu      88729 E=     -391.9017797422 steps=  735 RMS= 0.80192E-03 Markov E=    -400.1361190     t=   351259.2
WARNING - Quench   88730  did not converge
Qu      88730 E=   996471.1416815014 steps=10000 RMS= 0.16959     Markov E=    -400.1361190     t=   351303.9
Qu      88731 E=     -400.1361834911 steps=  465 RMS= 0.96678E-03 Markov E=    -400.1361190     t=   351305.2
Qu      88732 E=     -400.1361685740 steps=  406 RMS= 0.92140E-03 Markov E=    -400.1361835     t=   351306.3
Qu      88733 E=     -396.6468268173 steps=  562 RMS= 0.87452E-03 Markov E=    -400.1361686     t=   351308.0
Qu      88734 E=     -397.7768721168 steps=  584 RMS= 0.93674E-03 Markov E=    -396.6468268     t=   351309.9
Qu      88735 E=     -397.7768630251 steps=  456 RMS= 0.94546E-03 Markov E=    -397.7768721     t=   351311.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88736  did not converge
Qu      88736 E=  1015093.0059956200 steps= 8592 RMS= 0.11268     Markov E=    -397.7768630     t=   351349.8
WARNING - Quench   88737  did not converge
Qu      88737 E=   417178.6226479885 steps=10000 RMS=  2.4452     Markov E=    -397.7768630     t=   351394.3
Qu      88738 E=     -397.7767424933 steps=  592 RMS= 0.83557E-03 Markov E=    -397.7768630     t=   351396.2
Qu      88739 E=     -396.6519938737 steps=  643 RMS= 0.90382E-03 Markov E=    -397.7767425     t=   351398.3
Qu      88740 E=     -396.6519748838 steps=  565 RMS= 0.84908E-03 Markov E=    -397.7767425     t=   351400.1
Qu      88741 E=     -391.7528842001 steps=  714 RMS= 0.74270E-03 Markov E=    -396.6519749     t=   351402.5
Qu      88742 E=     -397.7768630622 steps=  609 RMS= 0.71985E-03 Markov E=    -396.6519749     t=   351404.4
Qu      88743 E=     -397.7802579441 steps=  593 RMS= 0.94258E-03 Markov E=    -397.7768631     t=   351406.3
Qu      88744 E=     -397.7767983362 steps=  395 RMS= 0.95966E-03 Markov E=    -397.7802579     t=   351407.4
Qu      88745 E=     -396.6519836914 steps=  484 RMS= 0.81196E-03 Markov E=    -397.7767983     t=   351408.7
Qu      88746 E=     -394.1871863178 steps=  626 RMS= 0.81651E-03 Markov E=    -397.7767983     t=   351410.8
Qu      88747 E=     -387.9724563044 steps=  892 RMS= 0.44663E-03 Markov E=    -397.7767983     t=   351414.0
Qu      88748 E=     -383.9716039015 steps=  536 RMS= 0.87029E-03 Markov E=    -397.7767983     t=   351415.6
Qu      88749 E=     -391.6869271469 steps=  653 RMS= 0.86587E-03 Markov E=    -397.7767983     t=   351417.7
Qu      88750 E=     -387.6750716670 steps=  557 RMS= 0.99619E-03 Markov E=    -397.7767983     t=   351419.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      88751 E=     -395.5456605383 steps=  817 RMS= 0.71006E-03 Markov E=    -397.7767983     t=   351422.3
Qu      88752 E=     -396.1322521804 steps=  455 RMS= 0.91982E-03 Markov E=    -395.5456605     t=   351423.6
Qu      88753 E=     -397.2375464433 steps=  960 RMS= 0.58227E-03 Markov E=    -396.1322522     t=   351427.1
Qu      88754 E=     -398.0021851694 steps=  457 RMS= 0.83369E-03 Markov E=    -397.2375464     t=   351428.4
Qu      88755 E=     -378.9646971854 steps= 1059 RMS= 0.84269E-03 Markov E=    -398.0021852     t=   351432.2
Qu      88756 E=     -398.0022227122 steps=  505 RMS= 0.89633E-03 Markov E=    -398.0021852     t=   351433.7
Qu      88757 E=     -398.0021958561 steps=  636 RMS= 0.94707E-03 Markov E=    -398.0022227     t=   351435.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88758  did not converge
Qu      88758 E=     2995.5166521395 steps=  996 RMS= 0.38288     Markov E=    -398.0021959     t=   351439.4
Qu      88759 E=     -386.1946850775 steps=  851 RMS= 0.77091E-03 Markov E=    -398.0021959     t=   351442.3
Qu      88760 E=     -398.0021520811 steps=  388 RMS= 0.97556E-03 Markov E=    -398.0021959     t=   351443.3
Qu      88761 E=     -387.9909177687 steps=  657 RMS= 0.82760E-03 Markov E=    -398.0021521     t=   351445.5
Qu      88762 E=     -398.0021874944 steps=  412 RMS= 0.83015E-03 Markov E=    -398.0021521     t=   351446.6
Qu      88763 E=     -398.0055946053 steps=  625 RMS= 0.84151E-03 Markov E=    -398.0021875     t=   351448.6
Qu      88764 E=     -390.0105420124 steps=  877 RMS= 0.96619E-03 Markov E=    -398.0055946     t=   351451.6
Qu      88765 E=     -369.5107971611 steps=  728 RMS= 0.91054E-03 Markov E=    -398.0055946     t=   351454.1
Qu      88766 E=     -395.9984580054 steps=  409 RMS= 0.76296E-03 Markov E=    -398.0055946     t=   351455.2
Qu      88767 E=     -398.0020782882 steps=  728 RMS= 0.97655E-03 Markov E=    -398.0055946     t=   351457.7
Qu      88768 E=     -392.4651184727 steps=  689 RMS= 0.95340E-03 Markov E=    -398.0020783     t=   351460.0
Qu      88769 E=     -398.0021686518 steps=  720 RMS= 0.92731E-03 Markov E=    -398.0020783     t=   351462.4
Qu      88770 E=     -398.0019630845 steps=  502 RMS= 0.89618E-03 Markov E=    -398.0021687     t=   351463.9
Qu      88771 E=     -397.9879696073 steps=  427 RMS= 0.86832E-03 Markov E=    -398.0019631     t=   351465.0
Qu      88772 E=     -398.0801258781 steps=  424 RMS= 0.99347E-03 Markov E=    -397.9879696     t=   351466.2
Qu      88773 E=     -398.0801347333 steps=  569 RMS= 0.84449E-03 Markov E=    -398.0801259     t=   351468.0
Qu      88774 E=     -389.0380012020 steps=  938 RMS= 0.86258E-03 Markov E=    -398.0801347     t=   351471.4
Qu      88775 E=     -398.0801275925 steps=  603 RMS= 0.80993E-03 Markov E=    -398.0801347     t=   351473.3
Qu      88776 E=     -387.9658860159 steps=  672 RMS= 0.86383E-03 Markov E=    -398.0801276     t=   351475.6
Qu      88777 E=     -397.1054625578 steps=  890 RMS= 0.95309E-03 Markov E=    -398.0801276     t=   351478.7
Qu      88778 E=     -398.0801580965 steps=  531 RMS= 0.99735E-03 Markov E=    -398.0801276     t=   351480.3
Qu      88779 E=     -396.1322259241 steps=  429 RMS= 0.98212E-03 Markov E=    -398.0801581     t=   351481.5
Qu      88780 E=     -395.0284430941 steps=  765 RMS= 0.49753E-03 Markov E=    -398.0801581     t=   351484.3
Qu      88781 E=     -398.0801939878 steps=  467 RMS= 0.92304E-03 Markov E=    -398.0801581     t=   351485.6
Qu      88782 E=     -392.2994454586 steps=  517 RMS= 0.96715E-03 Markov E=    -398.0801940     t=   351487.2
Qu      88783 E=     -385.6394326943 steps=  816 RMS= 0.74484E-03 Markov E=    -398.0801940     t=   351490.0
Qu      88784 E=     -385.9505619073 steps=  917 RMS= 0.78097E-03 Markov E=    -398.0801940     t=   351493.3
WARNING - Quench   88785  did not converge
Qu      88785 E=  2878741.5889273530 steps=10000 RMS=  1.3209     Markov E=    -398.0801940     t=   351537.9
Qu      88786 E=     -398.0027018801 steps=  888 RMS= 0.91354E-03 Markov E=    -398.0801940     t=   351541.1
Qu      88787 E=     -395.3932950775 steps=  477 RMS= 0.91518E-03 Markov E=    -398.0027019     t=   351542.4
Qu      88788 E=     -398.0027056713 steps=  387 RMS= 0.93187E-03 Markov E=    -398.0027019     t=   351543.5
Qu      88789 E=     -392.6044373343 steps=  672 RMS= 0.65234E-03 Markov E=    -398.0027057     t=   351545.7
Qu      88790 E=     -394.6682396145 steps=  500 RMS= 0.82357E-03 Markov E=    -398.0027057     t=   351547.2
Qu      88791 E=     -398.0026950312 steps=  389 RMS= 0.98542E-03 Markov E=    -398.0027057     t=   351548.2
Qu      88792 E=     -371.0823799283 steps=  811 RMS= 0.75296E-03 Markov E=    -398.0026950     t=   351551.0
Qu      88793 E=     -396.2262156713 steps=  554 RMS= 0.97908E-03 Markov E=    -398.0026950     t=   351552.7
Qu      88794 E=     -383.5820122467 steps= 1001 RMS= 0.82230E-03 Markov E=    -398.0026950     t=   351556.4
Qu      88795 E=     -383.5820544424 steps=  452 RMS= 0.90854E-03 Markov E=    -398.0026950     t=   351557.6
Qu      88796 E=     -393.6077100366 steps=  690 RMS= 0.99221E-03 Markov E=    -398.0026950     t=   351559.9
Qu      88797 E=     -395.3347363097 steps=  681 RMS= 0.92480E-03 Markov E=    -398.0026950     t=   351562.2
Qu      88798 E=     -396.6912204786 steps=  606 RMS= 0.98477E-03 Markov E=    -398.0026950     t=   351564.1
Qu      88799 E=     -396.6911802668 steps=  438 RMS= 0.90758E-03 Markov E=    -396.6912205     t=   351565.4
Qu      88800 E=     -396.6911600395 steps=  555 RMS= 0.76235E-03 Markov E=    -396.6911803     t=   351567.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      88801 E=     -396.6912333784 steps=  434 RMS= 0.77224E-03 Markov E=    -396.6911600     t=   351568.4
Qu      88802 E=     -396.6911996864 steps=  479 RMS= 0.82133E-03 Markov E=    -396.6912334     t=   351569.8
Qu      88803 E=     -402.0472947043 steps= 1179 RMS= 0.89911E-03 Markov E=    -396.6911997     t=   351574.2
Qu      88804 E=     -391.9402525623 steps=  888 RMS= 0.94485E-03 Markov E=    -402.0472947     t=   351577.4
Qu      88805 E=     -387.9070383257 steps=  579 RMS= 0.92853E-03 Markov E=    -402.0472947     t=   351579.2
Qu      88806 E=     -389.2956037548 steps=  715 RMS= 0.94684E-03 Markov E=    -402.0472947     t=   351581.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88807  did not converge
Qu      88807 E=  1038069.7164689480 steps= 7814 RMS= 0.27596E-01 Markov E=    -402.0472947     t=   351617.1
Qu      88808 E=     -404.2147506709 steps=  800 RMS= 0.86906E-03 Markov E=    -402.0472947     t=   351619.9
Qu      88809 E=     -402.1814259228 steps=  387 RMS= 0.87819E-03 Markov E=    -404.2147507     t=   351621.0
Qu      88810 E=     -403.7832294644 steps=  416 RMS= 0.89285E-03 Markov E=    -404.2147507     t=   351622.1
Qu      88811 E=     -403.7942782623 steps=  955 RMS= 0.94120E-03 Markov E=    -403.7832295     t=   351625.6
Qu      88812 E=     -384.3075135157 steps=  495 RMS= 0.92636E-03 Markov E=    -403.7942783     t=   351627.1
Qu      88813 E=     -404.3804328779 steps=  576 RMS= 0.96204E-03 Markov E=    -403.7942783     t=   351628.9
Qu      88814 E=     -404.3804306541 steps=  447 RMS= 0.93354E-03 Markov E=    -404.3804329     t=   351630.2
Qu      88815 E=     -400.0656012152 steps=  422 RMS= 0.91555E-03 Markov E=    -404.3804307     t=   351631.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88816  did not converge
Qu      88816 E=   552437.7650282629 steps= 7088 RMS= 0.38203E-02 Markov E=    -404.3804307     t=   351661.8
Qu      88817 E=     -404.3804253331 steps=  395 RMS= 0.75755E-03 Markov E=    -404.3804307     t=   351662.8
Qu      88818 E=     -399.0317164964 steps=  600 RMS= 0.90059E-03 Markov E=    -404.3804253     t=   351664.7
Qu      88819 E=     -394.1588034051 steps=  625 RMS= 0.99819E-03 Markov E=    -404.3804253     t=   351666.8
Qu      88820 E=     -402.9227306987 steps=  437 RMS= 0.91879E-03 Markov E=    -404.3804253     t=   351668.0
Qu      88821 E=     -396.3190654992 steps=  502 RMS= 0.90938E-03 Markov E=    -404.3804253     t=   351669.5
Qu      88822 E=     -389.9373562702 steps=  743 RMS= 0.72132E-03 Markov E=    -404.3804253     t=   351672.1
Qu      88823 E=     -404.3804307999 steps=  469 RMS= 0.73823E-03 Markov E=    -404.3804253     t=   351673.5
Qu      88824 E=     -402.8862369807 steps=  659 RMS= 0.86962E-03 Markov E=    -404.3804308     t=   351675.6
Qu      88825 E=     -404.3803786036 steps=  311 RMS= 0.96531E-03 Markov E=    -404.3804308     t=   351676.4
Qu      88826 E=     -398.3593529551 steps=  617 RMS= 0.99161E-03 Markov E=    -404.3803786     t=   351678.4
Qu      88827 E=     -402.5114199989 steps=  594 RMS= 0.74191E-03 Markov E=    -404.3803786     t=   351680.3
Qu      88828 E=     -400.0656206863 steps=  792 RMS= 0.90980E-03 Markov E=    -404.3803786     t=   351683.1
Qu      88829 E=     -404.3803959438 steps=  430 RMS= 0.67533E-03 Markov E=    -404.3803786     t=   351684.3
Qu      88830 E=     -402.3674259403 steps=  430 RMS= 0.99992E-03 Markov E=    -404.3803959     t=   351685.5
Qu      88831 E=     -400.7589681558 steps=  516 RMS= 0.96239E-03 Markov E=    -402.3674259     t=   351687.1
Qu      88832 E=     -374.9349227245 steps=  744 RMS= 0.84462E-03 Markov E=    -402.3674259     t=   351689.7
Qu      88833 E=     -403.6810458843 steps=  593 RMS= 0.99433E-03 Markov E=    -402.3674259     t=   351691.6
Qu      88834 E=     -373.6580099430 steps=  668 RMS= 0.99490E-03 Markov E=    -403.6810459     t=   351693.8
Qu      88835 E=     -403.6810490321 steps=  512 RMS= 0.99117E-03 Markov E=    -403.6810459     t=   351695.4
Qu      88836 E=     -403.6810504152 steps=  555 RMS= 0.86817E-03 Markov E=    -403.6810490     t=   351697.1
Qu      88837 E=     -402.3674472966 steps=  399 RMS= 0.86919E-03 Markov E=    -403.6810504     t=   351698.2
Qu      88838 E=     -383.0339739609 steps=  508 RMS= 0.88579E-03 Markov E=    -402.3674473     t=   351699.8
Qu      88839 E=     -395.0087411647 steps=  759 RMS= 0.98956E-03 Markov E=    -402.3674473     t=   351702.4
Qu      88840 E=     -392.7759656312 steps=  586 RMS= 0.86615E-03 Markov E=    -402.3674473     t=   351704.3
Qu      88841 E=     -404.3804186369 steps=  377 RMS= 0.98050E-03 Markov E=    -402.3674473     t=   351705.3
WARNING - Quench   88842  did not converge
Qu      88842 E=   921243.7403815472 steps=10000 RMS=  4.1875     Markov E=    -404.3804186     t=   351749.7
Qu      88843 E=     -404.3804219149 steps=  382 RMS= 0.78643E-03 Markov E=    -404.3804186     t=   351750.7
Qu      88844 E=     -384.5172661641 steps=  517 RMS= 0.99599E-03 Markov E=    -404.3804219     t=   351752.3
Qu      88845 E=     -404.3894780247 steps=  720 RMS= 0.69369E-03 Markov E=    -404.3804219     t=   351754.7
Qu      88846 E=     -404.3804257340 steps=  601 RMS= 0.88181E-03 Markov E=    -404.3894780     t=   351756.6
Qu      88847 E=     -373.3863945358 steps=  600 RMS= 0.91687E-03 Markov E=    -404.3804257     t=   351758.6
Qu      88848 E=     -404.3804010983 steps=  365 RMS= 0.85808E-03 Markov E=    -404.3804257     t=   351759.6
Qu      88849 E=     -386.7130325698 steps=  667 RMS= 0.99310E-03 Markov E=    -404.3804011     t=   351761.7
Qu      88850 E=     -404.2147566603 steps=  748 RMS= 0.97375E-03 Markov E=    -404.3804011     t=   351764.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      88851 E=     -390.6661237509 steps=  689 RMS= 0.79147E-03 Markov E=    -404.2147567     t=   351766.5
Qu      88852 E=     -401.7692309911 steps=  454 RMS= 0.73301E-03 Markov E=    -404.2147567     t=   351767.8
Qu      88853 E=     -391.2025425050 steps=  966 RMS= 0.61478E-03 Markov E=    -404.2147567     t=   351771.3
Qu      88854 E=     -400.6303713146 steps=  666 RMS= 0.92221E-03 Markov E=    -404.2147567     t=   351773.5
Qu      88855 E=     -403.1075780027 steps=  505 RMS= 0.98580E-03 Markov E=    -404.2147567     t=   351775.0
Qu      88856 E=     -385.9335087243 steps=  712 RMS= 0.91191E-03 Markov E=    -404.2147567     t=   351777.3
Qu      88857 E=     -393.5244943235 steps=  519 RMS= 0.88582E-03 Markov E=    -404.2147567     t=   351778.9
Qu      88858 E=     -404.2147477055 steps=  469 RMS= 0.85013E-03 Markov E=    -404.2147567     t=   351780.2
Qu      88859 E=     -394.9459637808 steps=  572 RMS= 0.97078E-03 Markov E=    -404.2147477     t=   351782.1
Qu      88860 E=     -400.9393300486 steps=  594 RMS= 0.66165E-03 Markov E=    -404.2147477     t=   351783.9
Qu      88861 E=     -392.1701873994 steps=  811 RMS= 0.86542E-03 Markov E=    -404.2147477     t=   351786.8
Qu      88862 E=     -403.1075846380 steps=  462 RMS= 0.69915E-03 Markov E=    -404.2147477     t=   351788.1
Qu      88863 E=     -399.9619688847 steps=  660 RMS= 0.71052E-03 Markov E=    -403.1075846     t=   351790.3
Qu      88864 E=     -403.3916776157 steps=  431 RMS= 0.83203E-03 Markov E=    -403.1075846     t=   351791.5
Qu      88865 E=     -395.7735222363 steps=  588 RMS= 0.95757E-03 Markov E=    -403.3916776     t=   351793.4
Qu      88866 E=     -396.7056241088 steps=  630 RMS= 0.97540E-03 Markov E=    -403.3916776     t=   351795.4
Qu      88867 E=     -389.7682908389 steps=  850 RMS= 0.99657E-03 Markov E=    -403.3916776     t=   351798.3
Qu      88868 E=     -402.8862290906 steps=  403 RMS= 0.78196E-03 Markov E=    -403.3916776     t=   351799.4
Qu      88869 E=     -400.9390027158 steps=  459 RMS= 0.88103E-03 Markov E=    -402.8862291     t=   351800.7
Qu      88870 E=     -375.5981843416 steps=  457 RMS= 0.87777E-03 Markov E=    -402.8862291     t=   351802.0
Qu      88871 E=     -398.3924601209 steps=  432 RMS= 0.94543E-03 Markov E=    -402.8862291     t=   351803.2
Qu      88872 E=     -378.7106520564 steps=  476 RMS= 0.98343E-03 Markov E=    -402.8862291     t=   351804.6
Qu      88873 E=     -382.9931950448 steps=  805 RMS= 0.86609E-03 Markov E=    -402.8862291     t=   351807.3
Qu      88874 E=     -400.6268309277 steps=  554 RMS= 0.94500E-03 Markov E=    -402.8862291     t=   351809.0
Qu      88875 E=     -395.0479937589 steps=  567 RMS= 0.95142E-03 Markov E=    -402.8862291     t=   351810.7
Qu      88876 E=     -392.8854250082 steps=  823 RMS= 0.93541E-03 Markov E=    -402.8862291     t=   351813.5
Qu      88877 E=     -402.1055514543 steps=  403 RMS= 0.95037E-03 Markov E=    -402.8862291     t=   351814.6
WARNING - Quench   88878  did not converge
Qu      88878 E=   602654.5340236567 steps=10000 RMS= 0.11413E-01 Markov E=    -402.1055515     t=   351859.0
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      88879 E=     -401.6903673530 steps=  391 RMS= 0.87794E-03 Markov E=    -402.1055515     t=   351860.1
Qu      88880 E=     -396.0981101962 steps=  596 RMS= 0.92096E-03 Markov E=    -401.6903674     t=   351862.0
Qu      88881 E=     -401.6903808836 steps=  380 RMS= 0.85826E-03 Markov E=    -401.6903674     t=   351863.0
Qu      88882 E=     -398.5852190358 steps=  523 RMS= 0.92180E-03 Markov E=    -401.6903809     t=   351864.6
Qu      88883 E=     -400.0089090236 steps= 1103 RMS= 0.87881E-03 Markov E=    -401.6903809     t=   351868.7
Qu      88884 E=     -398.6922758806 steps=  602 RMS= 0.94613E-03 Markov E=    -401.6903809     t=   351870.6
Qu      88885 E=     -403.6810446545 steps=  730 RMS= 0.89096E-03 Markov E=    -401.6903809     t=   351873.2
Qu      88886 E=     -391.0566342090 steps=  453 RMS= 0.98947E-03 Markov E=    -403.6810447     t=   351874.5
Qu      88887 E=     -390.2025423896 steps=  891 RMS= 0.98250E-03 Markov E=    -403.6810447     t=   351877.7
Qu      88888 E=     -392.9528651017 steps=  745 RMS= 0.47497E-03 Markov E=    -403.6810447     t=   351880.3
Qu      88889 E=     -403.6810112801 steps=  426 RMS= 0.76540E-03 Markov E=    -403.6810447     t=   351881.5
Qu      88890 E=     -402.1884828940 steps=  446 RMS= 0.98451E-03 Markov E=    -403.6810113     t=   351882.7
Qu      88891 E=     -401.2173696961 steps=  469 RMS= 0.94129E-03 Markov E=    -402.1884829     t=   351884.1
Qu      88892 E=     -401.2061297803 steps=  325 RMS= 0.81064E-03 Markov E=    -401.2173697     t=   351884.9
Qu      88893 E=     -401.2061235474 steps=  358 RMS= 0.99081E-03 Markov E=    -401.2061298     t=   351885.9
Qu      88894 E=     -402.1055378830 steps=  696 RMS= 0.96924E-03 Markov E=    -401.2061235     t=   351888.2
Qu      88895 E=     -389.4778145279 steps=  487 RMS= 0.96303E-03 Markov E=    -402.1055379     t=   351889.6
Qu      88896 E=     -402.1884500507 steps=  407 RMS= 0.98879E-03 Markov E=    -402.1055379     t=   351890.7
Qu      88897 E=     -392.4839751446 steps=  652 RMS= 0.92835E-03 Markov E=    -402.1884501     t=   351892.9
Qu      88898 E=     -380.8114407574 steps=  933 RMS= 0.68686E-03 Markov E=    -402.1884501     t=   351896.1
Qu      88899 E=     -382.9454444248 steps=  569 RMS= 0.58927E-03 Markov E=    -402.1884501     t=   351897.9
Qu      88900 E=     -402.2759831856 steps=  581 RMS= 0.94821E-03 Markov E=    -402.1884501     t=   351899.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      88901 E=     -398.6968599981 steps=  469 RMS= 0.96992E-03 Markov E=    -402.2759832     t=   351901.2
Qu      88902 E=     -396.7934681106 steps=  485 RMS= 0.91887E-03 Markov E=    -402.2759832     t=   351902.6
Qu      88903 E=     -402.2760036032 steps=  410 RMS= 0.73828E-03 Markov E=    -402.2759832     t=   351903.7
Qu      88904 E=     -375.4524984142 steps= 1045 RMS= 0.91382E-03 Markov E=    -402.2760036     t=   351907.4
Qu      88905 E=     -394.2565721410 steps=  522 RMS= 0.94146E-03 Markov E=    -402.2760036     t=   351909.0
Qu      88906 E=     -401.8652300659 steps=  483 RMS= 0.97707E-03 Markov E=    -402.2760036     t=   351910.4
Qu      88907 E=     -397.2802532658 steps=  821 RMS= 0.82643E-03 Markov E=    -401.8652301     t=   351913.2
Qu      88908 E=     -395.0197089223 steps= 1099 RMS= 0.98561E-03 Markov E=    -401.8652301     t=   351917.3
Qu      88909 E=     -397.6088885716 steps=  476 RMS= 0.91829E-03 Markov E=    -401.8652301     t=   351918.6
Qu      88910 E=     -397.4043353407 steps=  969 RMS= 0.96963E-03 Markov E=    -401.8652301     t=   351922.1
Qu      88911 E=     -387.8044382769 steps=  634 RMS= 0.90572E-03 Markov E=    -401.8652301     t=   351924.2
Qu      88912 E=     -400.4080078425 steps=  732 RMS= 0.91726E-03 Markov E=    -401.8652301     t=   351926.7
Qu      88913 E=     -400.4080628796 steps=  396 RMS= 0.89132E-03 Markov E=    -400.4080078     t=   351927.7
Qu      88914 E=     -400.4079187375 steps=  779 RMS= 0.62711E-03 Markov E=    -400.4080629     t=   351930.5
Qu      88915 E=     -389.8862782702 steps=  735 RMS= 0.95067E-03 Markov E=    -400.4079187     t=   351933.0
Qu      88916 E=     -391.0288571615 steps=  708 RMS= 0.99899E-03 Markov E=    -400.4079187     t=   351935.4
Qu      88917 E=     -385.6529451699 steps=  868 RMS= 0.88289E-03 Markov E=    -400.4079187     t=   351938.4
Qu      88918 E=     -382.0718317920 steps=  876 RMS= 0.91263E-03 Markov E=    -400.4079187     t=   351941.5
Qu      88919 E=     -380.4179554251 steps=  931 RMS= 0.99962E-03 Markov E=    -400.4079187     t=   351944.6
Qu      88920 E=     -400.7370938554 steps=  873 RMS= 0.87698E-03 Markov E=    -400.4079187     t=   351947.8
Qu      88921 E=     -397.1151872449 steps=  390 RMS= 0.68829E-03 Markov E=    -400.7370939     t=   351948.8
Qu      88922 E=     -384.9176152544 steps=  897 RMS= 0.73613E-03 Markov E=    -400.7370939     t=   351952.0
Qu      88923 E=     -400.7370630660 steps=  633 RMS= 0.80204E-03 Markov E=    -400.7370939     t=   351954.1
Qu      88924 E=     -388.9669217982 steps= 1037 RMS= 0.51409E-03 Markov E=    -400.7370631     t=   351957.7
Qu      88925 E=     -401.8651605067 steps=  774 RMS= 0.91609E-03 Markov E=    -400.7370631     t=   351960.4
Qu      88926 E=     -402.1963133458 steps=  804 RMS= 0.89239E-03 Markov E=    -401.8651605     t=   351963.2
Qu      88927 E=     -389.1401828118 steps=  678 RMS= 0.72325E-03 Markov E=    -402.1963133     t=   351965.5
Qu      88928 E=     -402.1963380476 steps=  497 RMS= 0.89317E-03 Markov E=    -402.1963133     t=   351966.9
Qu      88929 E=     -384.1244957981 steps=  683 RMS= 0.80120E-03 Markov E=    -402.1963380     t=   351969.0
Qu      88930 E=     -399.1157806480 steps=  762 RMS= 0.52558E-03 Markov E=    -402.1963380     t=   351971.7
Qu      88931 E=     -388.8826457349 steps=  591 RMS= 0.85314E-03 Markov E=    -402.1963380     t=   351973.5
Qu      88932 E=     -402.1963716228 steps=  623 RMS= 0.85129E-03 Markov E=    -402.1963380     t=   351975.5
Qu      88933 E=     -400.4807202712 steps=  518 RMS= 0.78174E-03 Markov E=    -402.1963716     t=   351977.1
Qu      88934 E=     -396.2661508731 steps=  629 RMS= 0.99107E-03 Markov E=    -402.1963716     t=   351979.1
Qu      88935 E=     -390.4388744886 steps=  873 RMS= 0.77120E-03 Markov E=    -402.1963716     t=   351982.2
WARNING - Quench   88936  did not converge
Qu      88936 E=  1063719.4788136810 steps=10000 RMS= 0.76909     Markov E=    -402.1963716     t=   352026.5
Qu      88937 E=     -397.9865608352 steps=  625 RMS= 0.84521E-03 Markov E=    -402.1963716     t=   352028.4
Qu      88938 E=     -393.6554521973 steps=  743 RMS= 0.88299E-03 Markov E=    -402.1963716     t=   352031.0
Qu      88939 E=     -402.1963258897 steps=  569 RMS= 0.92524E-03 Markov E=    -402.1963716     t=   352032.8
Qu      88940 E=     -402.6321231553 steps=  635 RMS= 0.79047E-03 Markov E=    -402.1963259     t=   352034.8
Qu      88941 E=     -402.6320983868 steps=  321 RMS= 0.83710E-03 Markov E=    -402.6321232     t=   352035.6
Qu      88942 E=     -376.3823313210 steps=  747 RMS= 0.60771E-03 Markov E=    -402.6320984     t=   352038.1
Qu      88943 E=     -385.8817798401 steps=  872 RMS= 0.98255E-03 Markov E=    -402.6320984     t=   352041.1
Qu      88944 E=     -393.0602272197 steps=  425 RMS= 0.99461E-03 Markov E=    -402.6320984     t=   352042.3
Qu      88945 E=     -385.1140273596 steps=  744 RMS= 0.84957E-03 Markov E=    -402.6320984     t=   352044.8
Qu      88946 E=     -371.7465929925 steps=  635 RMS= 0.79589E-03 Markov E=    -402.6320984     t=   352046.8
Qu      88947 E=     -402.6321275021 steps=  428 RMS= 0.96413E-03 Markov E=    -402.6320984     t=   352048.0
Qu      88948 E=     -366.8097400917 steps=  728 RMS= 0.98109E-03 Markov E=    -402.6321275     t=   352050.5
Qu      88949 E=     -402.5918591294 steps=  446 RMS= 0.98701E-03 Markov E=    -402.6321275     t=   352051.7
Qu      88950 E=     -386.9100335354 steps=  798 RMS= 0.72279E-03 Markov E=    -402.5918591     t=   352054.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      88951 E=     -390.6470541950 steps=  812 RMS= 0.76046E-03 Markov E=    -402.5918591     t=   352057.3
Qu      88952 E=     -386.8339450889 steps=  729 RMS= 0.92866E-03 Markov E=    -402.5918591     t=   352059.7
Qu      88953 E=     -399.0136823894 steps=  580 RMS= 0.85046E-03 Markov E=    -402.5918591     t=   352061.6
Qu      88954 E=     -387.7969520882 steps=  517 RMS= 0.90422E-03 Markov E=    -402.5918591     t=   352063.1
Qu      88955 E=     3290.0004992544 steps=  817 RMS= 0.57393E-03 Markov E=    -402.5918591     t=   352065.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88956  did not converge
Qu      88956 E=     -395.4734280419 steps=  994 RMS= 0.59833E-02 Markov E=    -402.5918591     t=   352069.4
Qu      88957 E=     -378.6637194567 steps=  673 RMS= 0.93362E-03 Markov E=    -402.5918591     t=   352071.7
Qu      88958 E=     -395.8462340668 steps=  471 RMS= 0.97541E-03 Markov E=    -402.5918591     t=   352073.0
Qu      88959 E=     -390.8818917522 steps=  595 RMS= 0.96934E-03 Markov E=    -402.5918591     t=   352074.9
Qu      88960 E=     -402.5919287895 steps=  491 RMS= 0.89833E-03 Markov E=    -402.5918591     t=   352076.4
Qu      88961 E=     -402.5918756943 steps=  567 RMS= 0.94525E-03 Markov E=    -402.5919288     t=   352078.2
Qu      88962 E=     -402.5918702222 steps=  513 RMS= 0.96415E-03 Markov E=    -402.5918757     t=   352079.8
Qu      88963 E=     -384.7035223692 steps=  798 RMS= 0.96670E-03 Markov E=    -402.5918702     t=   352082.5
Qu      88964 E=     -402.6321261474 steps=  477 RMS= 0.91494E-03 Markov E=    -402.5918702     t=   352084.2
Qu      88965 E=     -385.0694471498 steps= 1057 RMS= 0.93738E-03 Markov E=    -402.6321261     t=   352089.0
Qu      88966 E=     -397.7496998178 steps=  509 RMS= 0.99428E-03 Markov E=    -402.6321261     t=   352090.8
Qu      88967 E=     -402.6333120527 steps=  546 RMS= 0.94011E-03 Markov E=    -402.6321261     t=   352092.8
WARNING - Quench   88968  did not converge
Qu      88968 E=  1067075.3523430450 steps=10000 RMS=  4.6785     Markov E=    -402.6333121     t=   352150.7
Qu      88969 E=     -384.7087864627 steps= 1068 RMS= 0.83209E-03 Markov E=    -402.6333121     t=   352155.7
Qu      88970 E=     -402.6321047820 steps=  477 RMS= 0.93015E-03 Markov E=    -402.6333121     t=   352157.3
Qu      88971 E=     -402.6321231914 steps=  416 RMS= 0.93532E-03 Markov E=    -402.6321048     t=   352158.6
Qu      88972 E=     -395.9239568887 steps=  968 RMS= 0.91368E-03 Markov E=    -402.6321232     t=   352162.9
Qu      88973 E=     -402.6321125665 steps=  520 RMS= 0.91917E-03 Markov E=    -402.6321232     t=   352164.8
Qu      88974 E=     -391.3280780402 steps=  633 RMS= 0.93032E-03 Markov E=    -402.6321126     t=   352167.2
Qu      88975 E=     -388.1927004180 steps=  611 RMS= 0.89701E-03 Markov E=    -402.6321126     t=   352169.5
Qu      88976 E=     -402.6320657854 steps=  437 RMS= 0.99468E-03 Markov E=    -402.6321126     t=   352170.9
Qu      88977 E=     -400.6185172617 steps=  717 RMS= 0.78826E-03 Markov E=    -402.6320658     t=   352173.9
Qu      88978 E=     -392.2275204083 steps=  858 RMS= 0.74176E-03 Markov E=    -402.6320658     t=   352177.7
Qu      88979 E=     -381.6895362004 steps=  723 RMS= 0.83721E-03 Markov E=    -402.6320658     t=   352180.6
Qu      88980 E=     -399.7002772020 steps=  798 RMS= 0.92832E-03 Markov E=    -402.6320658     t=   352184.1
Qu      88981 E=     -390.9014691054 steps=  819 RMS= 0.92716E-03 Markov E=    -402.6320658     t=   352187.6
Qu      88982 E=     -387.2598113662 steps=  691 RMS= 0.79438E-03 Markov E=    -402.6320658     t=   352190.5
Qu      88983 E=     -401.2169319393 steps=  888 RMS= 0.72465E-03 Markov E=    -402.6320658     t=   352194.5
Qu      88984 E=     -390.4705393939 steps=  521 RMS= 0.99583E-03 Markov E=    -402.6320658     t=   352196.3
Qu      88985 E=     -402.6378979303 steps=  631 RMS= 0.79155E-03 Markov E=    -402.6320658     t=   352198.7
Qu      88986 E=     -376.1765797806 steps=  753 RMS= 0.93112E-03 Markov E=    -402.6378979     t=   352201.9
Qu      88987 E=     -392.7804965197 steps=  425 RMS= 0.99258E-03 Markov E=    -402.6378979     t=   352203.2
Qu      88988 E=     -388.1551208292 steps=  500 RMS= 0.98959E-03 Markov E=    -402.6378979     t=   352204.9
Qu      88989 E=     -398.3736477270 steps=  645 RMS= 0.87405E-03 Markov E=    -402.6378979     t=   352207.5
Qu      88990 E=     -400.2205636444 steps=  476 RMS= 0.99738E-03 Markov E=    -402.6378979     t=   352209.1
Qu      88991 E=     -395.6744391203 steps=  446 RMS= 0.97108E-03 Markov E=    -400.2205636     t=   352210.5
Qu      88992 E=     -398.5593031155 steps=  609 RMS= 0.76632E-03 Markov E=    -400.2205636     t=   352212.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88993  did not converge
Qu      88993 E=   919925.8839175593 steps= 9317 RMS= 0.18153E-01 Markov E=    -400.2205636     t=   352265.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   88994  did not converge
Qu      88994 E=     -391.9502626742 steps=  986 RMS= 0.19996E-01 Markov E=    -400.2205636     t=   352269.9
Qu      88995 E=     -371.0505661861 steps=  913 RMS= 0.87293E-03 Markov E=    -400.2205636     t=   352273.6
Qu      88996 E=     -400.2205720427 steps=  656 RMS= 0.92211E-03 Markov E=    -400.2205636     t=   352276.2
Qu      88997 E=     -402.6321364631 steps=  507 RMS= 0.94566E-03 Markov E=    -400.2205720     t=   352277.9
Qu      88998 E=     -389.0395998094 steps=  530 RMS= 0.89027E-03 Markov E=    -402.6321365     t=   352279.7
Qu      88999 E=     -402.6321311162 steps=  696 RMS= 0.80276E-03 Markov E=    -402.6321365     t=   352282.5
Qu      89000 E=     -402.6321244912 steps=  412 RMS= 0.98483E-03 Markov E=    -402.6321311     t=   352283.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      89001 E=     -398.8711042628 steps=  436 RMS= 0.85264E-03 Markov E=    -402.6321245     t=   352285.2
Qu      89002 E=     -383.3136881345 steps=  719 RMS= 0.99360E-03 Markov E=    -398.8711043     t=   352288.1
Qu      89003 E=     -399.9374469509 steps=  413 RMS= 0.97373E-03 Markov E=    -398.8711043     t=   352289.3
Qu      89004 E=     -405.2315450444 steps=  644 RMS= 0.88056E-03 Markov E=    -399.9374470     t=   352291.9
Qu      89005 E=     -402.8636136441 steps=  506 RMS= 0.94096E-03 Markov E=    -405.2315450     t=   352293.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89006  did not converge
Qu      89006 E=   557869.2464142231 steps= 5203 RMS= 0.91861E-02 Markov E=    -405.2315450     t=   352323.3
Qu      89007 E=     -405.2200378318 steps=  491 RMS= 0.99804E-03 Markov E=    -405.2315450     t=   352325.0
Qu      89008 E=     -405.2200533683 steps=  423 RMS= 0.98190E-03 Markov E=    -405.2200378     t=   352326.3
Qu      89009 E=     -401.5407526310 steps=  835 RMS= 0.95940E-03 Markov E=    -405.2200534     t=   352329.8
Qu      89010 E=     -393.1105710628 steps=  791 RMS= 0.83776E-03 Markov E=    -405.2200534     t=   352333.1
Qu      89011 E=     2117.6637527090 steps=  952 RMS= 0.92729E-03 Markov E=    -405.2200534     t=   352336.9
Qu      89012 E=     -391.3825519636 steps=  687 RMS= 0.85285E-03 Markov E=    -405.2200534     t=   352339.7
Qu      89013 E=     -380.1791708825 steps=  819 RMS= 0.90772E-03 Markov E=    -405.2200534     t=   352343.1
Qu      89014 E=     -405.2200644486 steps=  568 RMS= 0.89584E-03 Markov E=    -405.2200534     t=   352345.2
Qu      89015 E=     -405.2245034267 steps=  705 RMS= 0.69297E-03 Markov E=    -405.2200644     t=   352348.0
Qu      89016 E=     -380.7205134782 steps=  643 RMS= 0.98985E-03 Markov E=    -405.2245034     t=   352350.3
WARNING - Quench   89017  did not converge
Qu      89017 E=   419327.2836450184 steps=10000 RMS= 0.35734     Markov E=    -405.2245034     t=   352405.3
Qu      89018 E=     -405.2200253734 steps=  683 RMS= 0.85832E-03 Markov E=    -405.2245034     t=   352408.0
Qu      89019 E=     2976.8405488374 steps=  654 RMS= 0.96413E-03 Markov E=    -405.2200254     t=   352410.5
Qu      89020 E=     -382.3303615608 steps=  489 RMS= 0.94832E-03 Markov E=    -405.2200254     t=   352412.1
Qu      89021 E=     -403.4370761294 steps=  438 RMS= 0.92527E-03 Markov E=    -405.2200254     t=   352413.5
Qu      89022 E=     -388.9938136671 steps=  749 RMS= 0.73310E-03 Markov E=    -403.4370761     t=   352416.6
WARNING - Quench   89023  did not converge
Qu      89023 E=   940722.6968651681 steps=10000 RMS=  2.4162     Markov E=    -403.4370761     t=   352473.6
Qu      89024 E=     -402.8636150745 steps=  433 RMS= 0.99205E-03 Markov E=    -403.4370761     t=   352475.0
Qu      89025 E=     -405.2199861291 steps=  572 RMS= 0.93875E-03 Markov E=    -403.4370761     t=   352477.1
Qu      89026 E=     -405.2208668093 steps=  717 RMS= 0.75733E-03 Markov E=    -405.2199861     t=   352480.0
Qu      89027 E=     -409.0193853978 steps=  873 RMS= 0.76026E-03 Markov E=    -405.2208668     t=   352483.8
Qu      89028 E=     -405.2229511874 steps=  605 RMS= 0.99193E-03 Markov E=    -409.0193854     t=   352486.2
Qu      89029 E=     -406.6352824135 steps=  507 RMS= 0.98576E-03 Markov E=    -409.0193854     t=   352488.1
WARNING - Quench   89030  did not converge
Qu      89030 E=  1740583.5230465180 steps=10000 RMS=  4.7689     Markov E=    -409.0193854     t=   352544.1
Qu      89031 E=     -405.2116050040 steps=  797 RMS= 0.99701E-03 Markov E=    -409.0193854     t=   352547.4
Qu      89032 E=     -404.5385918550 steps=  650 RMS= 0.99222E-03 Markov E=    -409.0193854     t=   352550.0
Qu      89033 E=     -409.0132770758 steps=  412 RMS= 0.98811E-03 Markov E=    -409.0193854     t=   352551.3
Qu      89034 E=     -392.0451928788 steps=  371 RMS= 0.87095E-03 Markov E=    -409.0132771     t=   352552.3
Qu      89035 E=     -404.2123055430 steps=  742 RMS= 0.81179E-03 Markov E=    -409.0132771     t=   352555.3
Qu      89036 E=     -405.2200739997 steps=  487 RMS= 0.86155E-03 Markov E=    -409.0132771     t=   352557.0
Qu      89037 E=     -405.2200614737 steps=  527 RMS= 0.97890E-03 Markov E=    -409.0132771     t=   352558.8
Qu      89038 E=     -390.7187072031 steps=  870 RMS= 0.95170E-03 Markov E=    -409.0132771     t=   352561.8
Qu      89039 E=     -390.3198286204 steps=  794 RMS= 0.55814E-03 Markov E=    -409.0132771     t=   352564.5
Qu      89040 E=     -391.3380874415 steps=  815 RMS= 0.96089E-03 Markov E=    -409.0132771     t=   352567.3
Qu      89041 E=     -404.9449173405 steps=  374 RMS= 0.99291E-03 Markov E=    -409.0132771     t=   352568.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89042  did not converge
Qu      89042 E=   419502.6943673706 steps= 6034 RMS= 0.33597E-02 Markov E=    -409.0132771     t=   352595.1
Qu      89043 E=     -409.0476330320 steps=  402 RMS= 0.98808E-03 Markov E=    -409.0132771     t=   352596.2
Qu      89044 E=     -392.3611391860 steps=  680 RMS= 0.84214E-03 Markov E=    -409.0476330     t=   352598.4
Qu      89045 E=     -384.5957202679 steps=  666 RMS= 0.93531E-03 Markov E=    -409.0476330     t=   352600.6
Qu      89046 E=     -403.3820236702 steps=  529 RMS= 0.81346E-03 Markov E=    -409.0476330     t=   352602.2
Qu      89047 E=     -393.4685810776 steps=  706 RMS= 0.99972E-03 Markov E=    -409.0476330     t=   352604.6
Qu      89048 E=     -405.7710191878 steps=  536 RMS= 0.94058E-03 Markov E=    -409.0476330     t=   352606.2
Qu      89049 E=     -401.6443737237 steps=  480 RMS= 0.92882E-03 Markov E=    -409.0476330     t=   352607.6
Qu      89050 E=     -409.0475762294 steps=  325 RMS= 0.87863E-03 Markov E=    -409.0476330     t=   352608.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      89051 E=     -409.0476134064 steps=  344 RMS= 0.89950E-03 Markov E=    -409.0475762     t=   352609.4
Qu      89052 E=     3282.3057898557 steps= 1290 RMS= 0.98727E-03 Markov E=    -409.0476134     t=   352614.0
Qu      89053 E=     -404.4892662123 steps=  829 RMS= 0.70664E-03 Markov E=    -409.0476134     t=   352616.9
Qu      89054 E=     -388.6902487811 steps=  928 RMS= 0.86822E-03 Markov E=    -409.0476134     t=   352621.1
Qu      89055 E=     -409.0476431296 steps=  355 RMS= 0.81226E-03 Markov E=    -409.0476134     t=   352622.1
Qu      89056 E=     -405.1715127100 steps=  628 RMS= 0.65877E-03 Markov E=    -409.0476431     t=   352624.6
Qu      89057 E=     -409.0486431738 steps=  743 RMS= 0.98445E-03 Markov E=    -409.0476431     t=   352627.6
WARNING - Quench   89058  did not converge
Qu      89058 E=   405177.8808450667 steps=10000 RMS= 0.19602     Markov E=    -409.0486432     t=   352681.8
Qu      89059 E=     -409.0476508978 steps=  429 RMS= 0.98959E-03 Markov E=    -409.0486432     t=   352683.2
Qu      89060 E=     -402.9253777033 steps=  648 RMS= 0.92422E-03 Markov E=    -409.0476509     t=   352685.7
Qu      89061 E=     -378.2113167530 steps=  686 RMS= 0.56883E-03 Markov E=    -409.0476509     t=   352688.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89062  did not converge
Qu      89062 E=   563062.7289366166 steps= 4924 RMS= 0.57404E-02 Markov E=    -409.0476509     t=   352715.7
WARNING - Quench   89063  did not converge
Qu      89063 E=   971350.5024308150 steps=10000 RMS= 0.40170     Markov E=    -409.0476509     t=   352771.8
Qu      89064 E=     -393.8037366122 steps=  478 RMS= 0.86526E-03 Markov E=    -409.0476509     t=   352773.5
Qu      89065 E=     -398.3887552972 steps=  694 RMS= 0.91028E-03 Markov E=    -409.0476509     t=   352776.2
Qu      89066 E=     -390.6094541635 steps=  609 RMS= 0.95448E-03 Markov E=    -409.0476509     t=   352778.5
Qu      89067 E=     -408.6974226289 steps=  411 RMS= 0.96903E-03 Markov E=    -409.0476509     t=   352779.8
Qu      89068 E=     -405.0166834163 steps=  769 RMS= 0.95515E-03 Markov E=    -409.0476509     t=   352783.0
Qu      89069 E=     -386.8790475862 steps=  736 RMS= 0.96268E-03 Markov E=    -409.0476509     t=   352786.1
Qu      89070 E=     -390.0366365023 steps=  595 RMS= 0.94482E-03 Markov E=    -409.0476509     t=   352788.4
Qu      89071 E=     -394.1080180924 steps=  746 RMS= 0.92432E-03 Markov E=    -409.0476509     t=   352791.5
Qu      89072 E=     -388.5047124929 steps=  828 RMS= 0.70811E-03 Markov E=    -409.0476509     t=   352795.0
Qu      89073 E=   145935.0100731710 steps= 4393 RMS= 0.92942E-03 Markov E=    -409.0476509     t=   352818.7
Qu      89074 E=     -405.1687168485 steps=  677 RMS= 0.89710E-03 Markov E=    -409.0476509     t=   352821.4
Qu      89075 E=     -408.8328828984 steps=  623 RMS= 0.84102E-03 Markov E=    -409.0476509     t=   352823.9
Qu      89076 E=     -387.9878857247 steps=  855 RMS= 0.97813E-03 Markov E=    -408.8328829     t=   352827.5
Qu      89077 E=     -404.1602316678 steps=  725 RMS= 0.73658E-03 Markov E=    -408.8328829     t=   352830.5
Qu      89078 E=     -405.1750932105 steps=  685 RMS= 0.96111E-03 Markov E=    -408.8328829     t=   352833.3
Qu      89079 E=     -409.0476345830 steps=  402 RMS= 0.81016E-03 Markov E=    -408.8328829     t=   352834.5
Qu      89080 E=     -405.6871690896 steps=  966 RMS= 0.88175E-03 Markov E=    -409.0476346     t=   352838.8
Qu      89081 E=     2089.8471312747 steps=  676 RMS= 0.96683E-03 Markov E=    -409.0476346     t=   352841.6
Qu      89082 E=     -408.6954268814 steps=  316 RMS= 0.79316E-03 Markov E=    -409.0476346     t=   352842.4
Qu      89083 E=     -405.1687072607 steps=  608 RMS= 0.90258E-03 Markov E=    -408.6954269     t=   352844.8
Qu      89084 E=     -394.5399791558 steps=  646 RMS= 0.97401E-03 Markov E=    -408.6954269     t=   352847.4
Qu      89085 E=     -390.6903170218 steps=  846 RMS= 0.98613E-03 Markov E=    -408.6954269     t=   352851.1
WARNING - Quench   89086  did not converge
Qu      89086 E=  2740823.8670070730 steps=10000 RMS=  5.7070     Markov E=    -408.6954269     t=   352907.6
Qu      89087 E=     -386.8422482248 steps=  610 RMS= 0.83353E-03 Markov E=    -408.6954269     t=   352909.9
Qu      89088 E=     -405.1687075392 steps=  701 RMS= 0.77148E-03 Markov E=    -408.6954269     t=   352912.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89089  did not converge
Qu      89089 E=   418587.6275023912 steps= 8072 RMS= 0.13042E-02 Markov E=    -408.6954269     t=   352958.3
Qu      89090 E=     -394.7175520670 steps=  792 RMS= 0.79967E-03 Markov E=    -408.6954269     t=   352961.6
Qu      89091 E=     -390.0019496537 steps=  457 RMS= 0.75187E-03 Markov E=    -408.6954269     t=   352963.1
Qu      89092 E=     -405.1714274696 steps=  669 RMS= 0.76900E-03 Markov E=    -408.6954269     t=   352965.8
Qu      89093 E=     -395.8917515338 steps=  474 RMS= 0.96842E-03 Markov E=    -408.6954269     t=   352967.4
WARNING - Quench   89094  did not converge
Qu      89094 E=   912843.6714284341 steps=10000 RMS= 0.27555     Markov E=    -408.6954269     t=   353022.2
Qu      89095 E=     -387.8445551128 steps=  694 RMS= 0.97881E-03 Markov E=    -408.6954269     t=   353024.9
Qu      89096 E=     2975.9929322780 steps=  741 RMS= 0.77665E-03 Markov E=    -408.6954269     t=   353028.0
Qu      89097 E=     -374.4000413104 steps= 1054 RMS= 0.70628E-03 Markov E=    -408.6954269     t=   353032.4
Qu      89098 E=     -392.4335536023 steps=  792 RMS= 0.89799E-03 Markov E=    -408.6954269     t=   353035.6
Qu      89099 E=     -384.4846135971 steps=  844 RMS= 0.66225E-03 Markov E=    -408.6954269     t=   353039.0
Qu      89100 E=     -405.1686849321 steps=  475 RMS= 0.81247E-03 Markov E=    -408.6954269     t=   353040.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      89101 E=     -409.0479887424 steps=  604 RMS= 0.96582E-03 Markov E=    -408.6954269     t=   353043.0
Qu      89102 E=     -405.1686377281 steps=  646 RMS= 0.83634E-03 Markov E=    -409.0479887     t=   353045.5
Qu      89103 E=     -400.3764181833 steps=  585 RMS= 0.98993E-03 Markov E=    -409.0479887     t=   353047.7
Qu      89104 E=     -402.8806283705 steps=  709 RMS= 0.98412E-03 Markov E=    -409.0479887     t=   353050.5
Qu      89105 E=     -389.5246834718 steps=  482 RMS= 0.96155E-03 Markov E=    -409.0479887     t=   353052.2
Qu      89106 E=     -398.3860385931 steps=  883 RMS= 0.76559E-03 Markov E=    -409.0479887     t=   353056.0
Qu      89107 E=     -402.2967987139 steps=  462 RMS= 0.91081E-03 Markov E=    -409.0479887     t=   353057.5
Qu      89108 E=     -408.8329570564 steps=  458 RMS= 0.91134E-03 Markov E=    -409.0479887     t=   353059.0
Qu      89109 E=     -408.8328646605 steps=  411 RMS= 0.94734E-03 Markov E=    -408.8329571     t=   353060.3
Qu      89110 E=     -389.0947774637 steps=  719 RMS= 0.89440E-03 Markov E=    -408.8328647     t=   353063.3
Qu      89111 E=     2110.0523538051 steps=  686 RMS= 0.83398E-03 Markov E=    -408.8328647     t=   353066.0
Qu      89112 E=     -387.8682302927 steps=  891 RMS= 0.70040E-03 Markov E=    -408.8328647     t=   353069.8
Qu      89113 E=     -405.1687150879 steps=  674 RMS= 0.72264E-03 Markov E=    -408.8328647     t=   353072.5
Qu      89114 E=     -408.8328667720 steps=  429 RMS= 0.70624E-03 Markov E=    -408.8328647     t=   353073.9
Qu      89115 E=     -392.2495151581 steps=  799 RMS= 0.76238E-03 Markov E=    -408.8328668     t=   353077.2
Qu      89116 E=     -397.7930719495 steps=  732 RMS= 0.75251E-03 Markov E=    -408.8328668     t=   353080.2
Qu      89117 E=     -408.6954745374 steps=  371 RMS= 0.88041E-03 Markov E=    -408.8328668     t=   353081.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89118  did not converge
Qu      89118 E=   414440.6277689308 steps= 7281 RMS= 0.44207E-02 Markov E=    -408.6954745     t=   353122.1
Qu      89119 E=     -405.1715104600 steps=  598 RMS= 0.81342E-03 Markov E=    -408.6954745     t=   353124.4
Qu      89120 E=     -395.7012064273 steps=  742 RMS= 0.93255E-03 Markov E=    -408.6954745     t=   353127.3
Qu      89121 E=     -393.9212828438 steps=  518 RMS= 0.77032E-03 Markov E=    -408.6954745     t=   353129.1
Qu      89122 E=     -390.8097010936 steps=  823 RMS= 0.80072E-03 Markov E=    -408.6954745     t=   353132.6
Qu      89123 E=     -387.1022582022 steps=  816 RMS= 0.74897E-03 Markov E=    -408.6954745     t=   353136.1
Qu      89124 E=     2086.4720092939 steps=  583 RMS= 0.59318E-03 Markov E=    -408.6954745     t=   353138.2
Qu      89125 E=     -408.8328591426 steps=  339 RMS= 0.86858E-03 Markov E=    -408.6954745     t=   353139.2
Qu      89126 E=     -408.6954608264 steps=  417 RMS= 0.74314E-03 Markov E=    -408.8328591     t=   353140.5
Qu      89127 E=     -404.4936977300 steps=  667 RMS= 0.79814E-03 Markov E=    -408.6954608     t=   353143.2
Qu      89128 E=     -405.1686926862 steps=  737 RMS= 0.99754E-03 Markov E=    -408.6954608     t=   353146.2
Qu      89129 E=     -405.1722921287 steps=  654 RMS= 0.93694E-03 Markov E=    -408.6954608     t=   353148.7
Qu      89130 E=     -397.0292953638 steps=  830 RMS= 0.74562E-03 Markov E=    -408.6954608     t=   353152.2
Qu      89131 E=     -390.9070383632 steps=  764 RMS= 0.98987E-03 Markov E=    -408.6954608     t=   353155.3
Qu      89132 E=     -395.9322537070 steps=  627 RMS= 0.91069E-03 Markov E=    -408.6954608     t=   353157.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89133  did not converge
Qu      89133 E=   407368.8266112535 steps= 6566 RMS= 0.13558E-02 Markov E=    -408.6954608     t=   353194.0
Qu      89134 E=     -396.4802450536 steps=  650 RMS= 0.85902E-03 Markov E=    -408.6954608     t=   353196.5
Qu      89135 E=     -396.7905281378 steps=  572 RMS= 0.98033E-03 Markov E=    -408.6954608     t=   353198.6
Qu      89136 E=     -409.0476226343 steps=  432 RMS= 0.98186E-03 Markov E=    -408.6954608     t=   353200.0
Qu      89137 E=     -387.6537598160 steps=  911 RMS= 0.84557E-03 Markov E=    -409.0476226     t=   353203.9
Qu      89138 E=     -390.7921040608 steps=  921 RMS= 0.99004E-03 Markov E=    -409.0476226     t=   353207.8
Qu      89139 E=     -399.1226968283 steps=  382 RMS= 0.98130E-03 Markov E=    -409.0476226     t=   353209.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89140  did not converge
Qu      89140 E=     5517.1887868074 steps=   96 RMS=  20151.     Markov E=    -409.0476226     t=   353209.8
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      89141 E=     -404.5702166883 steps=  655 RMS= 0.87865E-03 Markov E=    -409.0476226     t=   353212.4
Qu      89142 E=     -392.4334655490 steps=  788 RMS= 0.88670E-03 Markov E=    -409.0476226     t=   353215.7
Qu      89143 E=     -391.2410883350 steps=  570 RMS= 0.46759E-03 Markov E=    -409.0476226     t=   353217.9
Qu      89144 E=     -392.6339902370 steps=  393 RMS= 0.97962E-03 Markov E=    -409.0476226     t=   353219.1
Qu      89145 E=     -405.1687121224 steps=  554 RMS= 0.76203E-03 Markov E=    -409.0476226     t=   353221.1
Qu      89146 E=     -408.6954436876 steps=  380 RMS= 0.99928E-03 Markov E=    -409.0476226     t=   353222.3
Qu      89147 E=     -389.6832442094 steps=  884 RMS= 0.83391E-03 Markov E=    -408.6954437     t=   353226.1
Qu      89148 E=     -384.9505214155 steps=  893 RMS= 0.90727E-03 Markov E=    -408.6954437     t=   353230.1
Qu      89149 E=     -405.1723053247 steps=  787 RMS= 0.95400E-03 Markov E=    -408.6954437     t=   353233.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89150  did not converge
Qu      89150 E=   407363.0805019074 steps= 4934 RMS= 0.50722E-02 Markov E=    -408.6954437     t=   353261.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      89151 E=     -405.1713934217 steps=  729 RMS= 0.84183E-03 Markov E=    -408.6954437     t=   353264.7
Qu      89152 E=     -405.1686981884 steps=  699 RMS= 0.98003E-03 Markov E=    -408.6954437     t=   353267.6
Qu      89153 E=     -390.4653422732 steps=  790 RMS= 0.92000E-03 Markov E=    -408.6954437     t=   353270.9
Qu      89154 E=     -394.4511912896 steps=  350 RMS= 0.93111E-03 Markov E=    -408.6954437     t=   353271.9
Qu      89155 E=     -399.8027723168 steps=  883 RMS= 0.51585E-03 Markov E=    -408.6954437     t=   353275.8
Qu      89156 E=     -404.8067409613 steps=  482 RMS= 0.92699E-03 Markov E=    -408.6954437     t=   353277.4
Qu      89157 E=     -388.0793686316 steps=  834 RMS= 0.98343E-03 Markov E=    -408.6954437     t=   353280.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89158  did not converge
Qu      89158 E=     -388.5491461353 steps=  993 RMS= 0.14414E-02 Markov E=    -408.6954437     t=   353285.2
Qu      89159 E=     -401.1969041265 steps=  483 RMS= 0.89602E-03 Markov E=    -408.6954437     t=   353286.8
Qu      89160 E=     -405.1687089947 steps=  709 RMS= 0.82418E-03 Markov E=    -408.6954437     t=   353289.7
Qu      89161 E=     -405.1693851322 steps=  709 RMS= 0.70262E-03 Markov E=    -408.6954437     t=   353292.6
Qu      89162 E=     -391.5749378322 steps=  865 RMS= 0.93320E-03 Markov E=    -408.6954437     t=   353296.2
Qu      89163 E=     -374.6608360868 steps= 1159 RMS= 0.92994E-03 Markov E=    -408.6954437     t=   353301.7
Qu      89164 E=     -408.6954820496 steps=  426 RMS= 0.76219E-03 Markov E=    -408.6954437     t=   353303.0
Qu      89165 E=     -405.1758840173 steps=  812 RMS= 0.86375E-03 Markov E=    -408.6954820     t=   353306.4
Qu      89166 E=     -405.4685745231 steps=  524 RMS= 0.95769E-03 Markov E=    -408.6954820     t=   353308.3
Qu      89167 E=     -408.6954653277 steps=  380 RMS= 0.88462E-03 Markov E=    -408.6954820     t=   353309.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89168  did not converge
Qu      89168 E=   557937.5911706873 steps= 7221 RMS= 0.15277E-01 Markov E=    -408.6954653     t=   353350.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89169  did not converge
Qu      89169 E=     2104.5350448086 steps=  994 RMS= 0.19671E-02 Markov E=    -408.6954653     t=   353355.5
Qu      89170 E=     -389.9489263951 steps=  413 RMS= 0.99405E-03 Markov E=    -408.6954653     t=   353356.7
Qu      89171 E=     -408.6954457256 steps=  317 RMS= 0.98917E-03 Markov E=    -408.6954653     t=   353357.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89172  did not converge
Qu      89172 E=   418574.3440764509 steps= 5193 RMS= 0.27956E-01 Markov E=    -408.6954457     t=   353386.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89173  did not converge
Qu      89173 E=   919923.7418835446 steps= 9667 RMS= 0.12568E-01 Markov E=    -408.6954457     t=   353441.0
Qu      89174 E=     -404.5702793111 steps=  747 RMS= 0.99840E-03 Markov E=    -408.6954457     t=   353444.0
Qu      89175 E=     -405.1714899685 steps=  723 RMS= 0.93277E-03 Markov E=    -408.6954457     t=   353446.9
Qu      89176 E=     -405.1706163144 steps=  730 RMS= 0.94053E-03 Markov E=    -408.6954457     t=   353449.9
Qu      89177 E=     -399.6534050382 steps=  727 RMS= 0.95160E-03 Markov E=    -408.6954457     t=   353452.9
Qu      89178 E=     -400.2851842016 steps=  447 RMS= 0.97928E-03 Markov E=    -408.6954457     t=   353454.3
Qu      89179 E=     -405.1687055619 steps=  703 RMS= 0.99112E-03 Markov E=    -408.6954457     t=   353457.2
Qu      89180 E=     -408.5946347790 steps=  432 RMS= 0.67393E-03 Markov E=    -408.6954457     t=   353458.6
Qu      89181 E=     -392.6918014782 steps=  504 RMS= 0.96443E-03 Markov E=    -408.5946348     t=   353460.3
Qu      89182 E=     -393.1872187383 steps=  454 RMS= 0.92798E-03 Markov E=    -408.5946348     t=   353461.8
Qu      89183 E=     -392.4980552449 steps=  389 RMS= 0.98897E-03 Markov E=    -408.5946348     t=   353463.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89184  did not converge
Qu      89184 E=   407368.5128688652 steps= 6598 RMS= 0.35812E-01 Markov E=    -408.5946348     t=   353499.7
Qu      89185 E=     -405.1858322415 steps=  479 RMS= 0.81951E-03 Markov E=    -408.5946348     t=   353501.3
Qu      89186 E=     -387.6320198324 steps=  758 RMS= 0.93444E-03 Markov E=    -408.5946348     t=   353504.4
Qu      89187 E=     -395.9227121956 steps=  439 RMS= 0.97895E-03 Markov E=    -408.5946348     t=   353505.8
Qu      89188 E=     -383.9353720375 steps=  658 RMS= 0.96849E-03 Markov E=    -408.5946348     t=   353508.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89189  did not converge
Qu      89189 E=   405178.3595754064 steps= 5588 RMS= 0.42698E-02 Markov E=    -408.5946348     t=   353539.5
Qu      89190 E=     -405.1898008433 steps=  486 RMS= 0.79717E-03 Markov E=    -408.5946348     t=   353541.2
Qu      89191 E=     -386.3534527258 steps=  666 RMS= 0.91974E-03 Markov E=    -405.1898008     t=   353543.8
Qu      89192 E=     -405.1831961698 steps=  346 RMS= 0.94187E-03 Markov E=    -405.1898008     t=   353544.8
Qu      89193 E=     -404.4951063343 steps=  634 RMS= 0.91456E-03 Markov E=    -405.1831962     t=   353547.2
Qu      89194 E=     -409.1023267521 steps=  462 RMS= 0.85085E-03 Markov E=    -405.1831962     t=   353548.7
Qu      89195 E=     -391.9398847376 steps=  904 RMS= 0.71608E-03 Markov E=    -409.1023268     t=   353552.6
Qu      89196 E=     -409.1023304386 steps=  367 RMS= 0.88058E-03 Markov E=    -409.1023268     t=   353553.7
Qu      89197 E=     -381.7791266300 steps=  765 RMS= 0.91547E-03 Markov E=    -409.1023304     t=   353556.8
Qu      89198 E=     -397.7930564437 steps=  678 RMS= 0.96525E-03 Markov E=    -409.1023304     t=   353559.5
Qu      89199 E=     -396.9302489795 steps=  825 RMS= 0.94009E-03 Markov E=    -409.1023304     t=   353563.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89200  did not converge
Qu      89200 E=     -390.4228231665 steps=  991 RMS= 0.46346E-01 Markov E=    -409.1023304     t=   353567.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      89201 E=     -400.3323814972 steps=  460 RMS= 0.76059E-03 Markov E=    -409.1023304     t=   353569.2
Qu      89202 E=     -397.0388150716 steps=  508 RMS= 0.68757E-03 Markov E=    -409.1023304     t=   353570.9
Qu      89203 E=     -400.4994229455 steps=  483 RMS= 0.93427E-03 Markov E=    -409.1023304     t=   353572.6
Qu      89204 E=     -392.7262087767 steps=  522 RMS= 0.97310E-03 Markov E=    -409.1023304     t=   353574.4
Qu      89205 E=     -409.1023233306 steps=  372 RMS= 0.99091E-03 Markov E=    -409.1023304     t=   353575.5
Qu      89206 E=     -391.4582994880 steps=  926 RMS= 0.79341E-03 Markov E=    -409.1023233     t=   353579.5
Qu      89207 E=     -405.1832249406 steps=  521 RMS= 0.85750E-03 Markov E=    -409.1023233     t=   353581.3
Qu      89208 E=     -409.1023294031 steps=  438 RMS= 0.93755E-03 Markov E=    -409.1023233     t=   353582.6
Qu      89209 E=     -409.1023289022 steps=  456 RMS= 0.81181E-03 Markov E=    -409.1023294     t=   353584.1
Qu      89210 E=     -387.3798789398 steps=  503 RMS= 0.94838E-03 Markov E=    -409.1023289     t=   353585.8
Qu      89211 E=     -396.6557043753 steps=  458 RMS= 0.95024E-03 Markov E=    -409.1023289     t=   353587.3
Qu      89212 E=     -405.1937970554 steps=  756 RMS= 0.95347E-03 Markov E=    -409.1023289     t=   353590.4
Qu      89213 E=     -388.0826295825 steps=  828 RMS= 0.76070E-03 Markov E=    -409.1023289     t=   353593.9
Qu      89214 E=     -392.8482542839 steps=  607 RMS= 0.78930E-03 Markov E=    -409.1023289     t=   353596.2
Qu      89215 E=     -405.4105792578 steps=  593 RMS= 0.96730E-03 Markov E=    -409.1023289     t=   353598.4
Qu      89216 E=     -405.1845947677 steps=  674 RMS= 0.91647E-03 Markov E=    -409.1023289     t=   353601.0
Qu      89217 E=     -408.5946268664 steps=  462 RMS= 0.88018E-03 Markov E=    -409.1023289     t=   353602.6
Qu      89218 E=     -409.1023367356 steps=  370 RMS= 0.70675E-03 Markov E=    -408.5946269     t=   353603.6
Qu      89219 E=     -405.1858283225 steps=  463 RMS= 0.86657E-03 Markov E=    -409.1023367     t=   353605.2
Qu      89220 E=     -409.1023200095 steps=  381 RMS= 0.98665E-03 Markov E=    -409.1023367     t=   353606.3
Qu      89221 E=     -409.1023330084 steps=  297 RMS= 0.93803E-03 Markov E=    -409.1023200     t=   353607.1
Qu      89222 E=     -392.6321606535 steps=  717 RMS= 0.94739E-03 Markov E=    -409.1023330     t=   353610.0
Qu      89223 E=     -398.0721534996 steps=  462 RMS= 0.96940E-03 Markov E=    -409.1023330     t=   353611.5
Qu      89224 E=     -405.1832216141 steps=  414 RMS= 0.99554E-03 Markov E=    -409.1023330     t=   353612.8
Qu      89225 E=     -397.5660972589 steps=  459 RMS= 0.87734E-03 Markov E=    -405.1832216     t=   353614.4
Qu      89226 E=     -379.9598164415 steps= 1031 RMS= 0.58389E-03 Markov E=    -405.1832216     t=   353619.0
Qu      89227 E=     -389.1469647685 steps=  548 RMS= 0.89779E-03 Markov E=    -405.1832216     t=   353620.9
Qu      89228 E=     -398.0405637127 steps=  460 RMS= 0.92650E-03 Markov E=    -405.1832216     t=   353622.4
Qu      89229 E=     -409.1023280573 steps=  487 RMS= 0.92696E-03 Markov E=    -405.1832216     t=   353624.1
Qu      89230 E=     -395.6693203673 steps=  410 RMS= 0.94132E-03 Markov E=    -409.1023281     t=   353625.3
Qu      89231 E=     -408.6009547975 steps=  671 RMS= 0.88756E-03 Markov E=    -409.1023281     t=   353627.9
Qu      89232 E=   147611.0221258564 steps= 4642 RMS= 0.91998E-03 Markov E=    -408.6009548     t=   353653.1
Qu      89233 E=     -405.1929984752 steps=  686 RMS= 0.69103E-03 Markov E=    -408.6009548     t=   353655.9
Qu      89234 E=     -397.7097787324 steps=  475 RMS= 0.83322E-03 Markov E=    -408.6009548     t=   353657.5
Qu      89235 E=     -408.5946545623 steps=  559 RMS= 0.95085E-03 Markov E=    -408.6009548     t=   353659.6
Qu      89236 E=     -396.3238531830 steps=  551 RMS= 0.90558E-03 Markov E=    -408.5946546     t=   353661.7
Qu      89237 E=     -397.0387941907 steps=  464 RMS= 0.83615E-03 Markov E=    -408.5946546     t=   353663.2
Qu      89238 E=     -396.9334971983 steps=  764 RMS= 0.57483E-03 Markov E=    -408.5946546     t=   353666.5
Qu      89239 E=     -408.5946097628 steps=  385 RMS= 0.72019E-03 Markov E=    -408.5946546     t=   353667.6
Qu      89240 E=     -397.5660825389 steps=  432 RMS= 0.97037E-03 Markov E=    -408.5946098     t=   353669.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89241  did not converge
Qu      89241 E=  1014865.7231721240 steps= 8264 RMS= 0.50399E-01 Markov E=    -408.5946098     t=   353716.4
Qu      89242 E=     -399.1564395243 steps=  466 RMS= 0.93774E-03 Markov E=    -408.5946098     t=   353718.0
Qu      89243 E=     -395.0940648751 steps=  655 RMS= 0.98777E-03 Markov E=    -408.5946098     t=   353720.6
Qu      89244 E=     -400.8797254209 steps=  735 RMS= 0.91528E-03 Markov E=    -408.5946098     t=   353723.5
Qu      89245 E=     -392.1764917575 steps=  434 RMS= 0.84940E-03 Markov E=    -408.5946098     t=   353724.9
Qu      89246 E=     -390.2725956671 steps=  722 RMS= 0.82675E-03 Markov E=    -408.5946098     t=   353727.8
Qu      89247 E=     -408.5946305330 steps=  477 RMS= 0.57432E-03 Markov E=    -408.5946098     t=   353729.3
Qu      89248 E=     -408.5946379682 steps=  496 RMS= 0.81016E-03 Markov E=    -408.5946305     t=   353731.0
Qu      89249 E=     -391.3198226952 steps=  464 RMS= 0.87559E-03 Markov E=    -408.5946380     t=   353732.5
WARNING - Quench   89250  did not converge
Qu      89250 E=   971351.9175216235 steps=10000 RMS=  4.0641     Markov E=    -408.5946380     t=   353787.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      89251 E=     -405.1831148281 steps=  607 RMS= 0.98159E-03 Markov E=    -408.5946380     t=   353789.9
Qu      89252 E=     -405.1832183424 steps=  475 RMS= 0.74574E-03 Markov E=    -408.5946380     t=   353791.5
Qu      89253 E=     -405.1830102968 steps=  502 RMS= 0.95759E-03 Markov E=    -408.5946380     t=   353793.3
Qu      89254 E=     -408.5945751471 steps=  369 RMS= 0.88739E-03 Markov E=    -408.5946380     t=   353794.4
Qu      89255 E=     -396.9955293661 steps=  674 RMS= 0.79868E-03 Markov E=    -408.5945751     t=   353797.0
Qu      89256 E=     -390.6018855910 steps=  801 RMS= 0.84845E-03 Markov E=    -408.5945751     t=   353800.3
Qu      89257 E=     -405.1832346497 steps=  491 RMS= 0.83269E-03 Markov E=    -408.5945751     t=   353801.9
Qu      89258 E=     -405.1832119842 steps=  582 RMS= 0.80330E-03 Markov E=    -408.5945751     t=   353804.0
Qu      89259 E=     -408.8328659520 steps=  412 RMS= 0.87789E-03 Markov E=    -408.5945751     t=   353805.3
Qu      89260 E=     -405.1687114661 steps=  689 RMS= 0.68431E-03 Markov E=    -408.8328660     t=   353808.0
Qu      89261 E=     -405.1750492478 steps=  713 RMS= 0.85785E-03 Markov E=    -408.8328660     t=   353810.9
Qu      89262 E=     -402.4580566694 steps=  507 RMS= 0.94515E-03 Markov E=    -408.8328660     t=   353812.6
Qu      89263 E=     -392.0809538960 steps=  825 RMS= 0.94708E-03 Markov E=    -408.8328660     t=   353816.1
Qu      89264 E=     -408.6954742734 steps=  381 RMS= 0.95864E-03 Markov E=    -408.8328660     t=   353817.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89265  did not converge
Qu      89265 E=  1644845.4020475730 steps= 8541 RMS= 0.24905E-01 Markov E=    -408.6954743     t=   353865.2
Qu      89266 E=     -408.8328690215 steps=  555 RMS= 0.91987E-03 Markov E=    -408.6954743     t=   353867.2
Qu      89267 E=     -405.6922093445 steps=  408 RMS= 0.99471E-03 Markov E=    -408.8328690     t=   353868.4
Qu      89268 E=     -380.7696079458 steps= 1045 RMS= 0.69309E-03 Markov E=    -408.8328690     t=   353873.1
Qu      89269 E=     -405.1687055707 steps=  749 RMS= 0.99434E-03 Markov E=    -408.8328690     t=   353876.1
Qu      89270 E=     -399.5424551518 steps=  892 RMS= 0.70956E-03 Markov E=    -408.8328690     t=   353880.0
Qu      89271 E=     -405.1650182461 steps=  811 RMS= 0.90151E-03 Markov E=    -408.8328690     t=   353883.4
Qu      89272 E=     -396.6787060436 steps=  971 RMS= 0.97442E-03 Markov E=    -408.8328690     t=   353887.7
Qu      89273 E=     -395.7075943718 steps=  534 RMS= 0.96797E-03 Markov E=    -408.8328690     t=   353889.6
Qu      89274 E=     -405.1712145655 steps=  866 RMS= 0.72551E-03 Markov E=    -408.8328690     t=   353893.4
Qu      89275 E=     -392.9632266631 steps=  877 RMS= 0.94608E-03 Markov E=    -405.1712146     t=   353897.2
Qu      89276 E=     -405.1741251314 steps=  714 RMS= 0.62599E-03 Markov E=    -405.1712146     t=   353900.1
Qu      89277 E=     -399.5425117818 steps=  452 RMS= 0.96096E-03 Markov E=    -405.1741251     t=   353901.6
Qu      89278 E=     -400.9930898380 steps=  425 RMS= 0.98160E-03 Markov E=    -405.1741251     t=   353902.9
Qu      89279 E=     -389.5024103069 steps=  778 RMS= 0.84191E-03 Markov E=    -405.1741251     t=   353906.1
WARNING - Quench   89280  did not converge
Qu      89280 E=  1009754.0632060790 steps=10000 RMS=  1.2582     Markov E=    -405.1741251     t=   353961.7
Qu      89281 E=     -402.8081207785 steps=  387 RMS= 0.98302E-03 Markov E=    -405.1741251     t=   353962.8
Qu      89282 E=     -387.4850220303 steps=  666 RMS= 0.72097E-03 Markov E=    -405.1741251     t=   353965.4
Qu      89283 E=     -405.1686343840 steps=  365 RMS= 0.88278E-03 Markov E=    -405.1741251     t=   353966.5
Qu      89284 E=     -405.1686966412 steps=  447 RMS= 0.96828E-03 Markov E=    -405.1686344     t=   353968.0
Qu      89285 E=     -392.7096553958 steps=  725 RMS= 0.96487E-03 Markov E=    -405.1686966     t=   353970.9
Qu      89286 E=     -399.7774434340 steps=  459 RMS= 0.90093E-03 Markov E=    -405.1686966     t=   353972.5
Qu      89287 E=     -405.1687079925 steps=  515 RMS= 0.86667E-03 Markov E=    -405.1686966     t=   353974.4
Qu      89288 E=     -405.1687065050 steps=  468 RMS= 0.97073E-03 Markov E=    -405.1687080     t=   353975.9
Qu      89289 E=     -397.7097099354 steps=  568 RMS= 0.93436E-03 Markov E=    -405.1687065     t=   353978.0
Qu      89290 E=     -403.3807537235 steps=  464 RMS= 0.92307E-03 Markov E=    -405.1687065     t=   353979.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89291  did not converge
Qu      89291 E=   148226.2118518025 steps=  129 RMS=  11074.     Markov E=    -403.3807537     t=   353980.9
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      89292 E=     -405.1686909526 steps=  733 RMS= 0.95364E-03 Markov E=    -403.3807537     t=   353983.9
Qu      89293 E=   147607.4536462253 steps= 5294 RMS= 0.77773E-03 Markov E=    -405.1686910     t=   354013.0
Qu      89294 E=     -404.4938687141 steps=  825 RMS= 0.87322E-03 Markov E=    -405.1686910     t=   354016.6
Qu      89295 E=     -404.4937029334 steps=  507 RMS= 0.99515E-03 Markov E=    -404.4938687     t=   354018.4
Qu      89296 E=     -404.4936733804 steps=  773 RMS= 0.83162E-03 Markov E=    -404.4937029     t=   354021.7
Qu      89297 E=     -404.4938918533 steps=  645 RMS= 0.97464E-03 Markov E=    -404.4936734     t=   354024.3
Qu      89298 E=     -393.0855442583 steps=  852 RMS= 0.96424E-03 Markov E=    -404.4938919     t=   354028.0
Qu      89299 E=     -404.4937059704 steps=  399 RMS= 0.82796E-03 Markov E=    -404.4938919     t=   354029.3
Qu      89300 E=     -404.4936687542 steps=  317 RMS= 0.89140E-03 Markov E=    -404.4937060     t=   354030.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      89301 E=     -390.3055541515 steps=  815 RMS= 0.83480E-03 Markov E=    -404.4936688     t=   354033.6
Qu      89302 E=     -404.4937008319 steps=  490 RMS= 0.96446E-03 Markov E=    -404.4936688     t=   354035.3
Qu      89303 E=     -401.5248911260 steps=  533 RMS= 0.88242E-03 Markov E=    -404.4937008     t=   354037.2
Qu      89304 E=     -405.3779634455 steps=  720 RMS= 0.94817E-03 Markov E=    -401.5248911     t=   354040.2
Qu      89305 E=     -405.3785912651 steps=  596 RMS= 0.98652E-03 Markov E=    -405.3779634     t=   354042.5
Qu      89306 E=     -392.3258450681 steps=  539 RMS= 0.92706E-03 Markov E=    -405.3785913     t=   354044.5
Qu      89307 E=     -393.1100816929 steps=  637 RMS= 0.99448E-03 Markov E=    -405.3785913     t=   354047.1
Qu      89308 E=     -405.3785623304 steps=  485 RMS= 0.92969E-03 Markov E=    -405.3785913     t=   354048.8
Qu      89309 E=     -401.9553955907 steps=  389 RMS= 0.99105E-03 Markov E=    -405.3785623     t=   354049.9
Qu      89310 E=     -388.9055305592 steps=  472 RMS= 0.83615E-03 Markov E=    -405.3785623     t=   354051.5
Qu      89311 E=     -405.3779663478 steps=  389 RMS= 0.86842E-03 Markov E=    -405.3785623     t=   354052.7
Qu      89312 E=     -405.3779667627 steps=  547 RMS= 0.92519E-03 Markov E=    -405.3779663     t=   354054.7
Qu      89313 E=     -405.3829522659 steps=  846 RMS= 0.70748E-03 Markov E=    -405.3779668     t=   354058.3
Qu      89314 E=     -376.2674318571 steps=  740 RMS= 0.75709E-03 Markov E=    -405.3829523     t=   354061.3
Qu      89315 E=     -405.3779575545 steps=  387 RMS= 0.90961E-03 Markov E=    -405.3829523     t=   354062.4
Qu      89316 E=     -405.3779524199 steps=  493 RMS= 0.90297E-03 Markov E=    -405.3779576     t=   354064.2
Qu      89317 E=     -408.3200279609 steps=  579 RMS= 0.96488E-03 Markov E=    -405.3779524     t=   354066.4
Qu      89318 E=     -408.3081023506 steps=  626 RMS= 0.93556E-03 Markov E=    -408.3200280     t=   354068.8
Qu      89319 E=     -403.8812624862 steps=  582 RMS= 0.98489E-03 Markov E=    -408.3081024     t=   354070.8
Qu      89320 E=     -408.3199358776 steps=  374 RMS= 0.92119E-03 Markov E=    -408.3081024     t=   354071.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89321  did not converge
Qu      89321 E=   919919.4427705146 steps= 6547 RMS= 0.11328E-01 Markov E=    -408.3199359     t=   354109.2
Qu      89322 E=     -405.3779543840 steps=  552 RMS= 0.91798E-03 Markov E=    -408.3199359     t=   354111.3
Qu      89323 E=     -405.3779623923 steps=  564 RMS= 0.94458E-03 Markov E=    -408.3199359     t=   354113.4
Qu      89324 E=     -405.3779567789 steps=  436 RMS= 0.91877E-03 Markov E=    -408.3199359     t=   354114.8
Qu      89325 E=     -408.3200203365 steps=  436 RMS= 0.96833E-03 Markov E=    -408.3199359     t=   354116.2
Qu      89326 E=     -404.2931637365 steps=  803 RMS= 0.93866E-03 Markov E=    -408.3200203     t=   354119.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89327  did not converge
Qu      89327 E=  1644847.2542302050 steps= 9570 RMS= 0.11498E-01 Markov E=    -404.2931637     t=   354174.7
Qu      89328 E=     -405.3779460566 steps=  624 RMS= 0.92300E-03 Markov E=    -404.2931637     t=   354177.2
Qu      89329 E=     2118.7590469342 steps=  634 RMS= 0.99520E-03 Markov E=    -405.3779461     t=   354179.6
Qu      89330 E=     -393.7768806315 steps=  854 RMS= 0.98102E-03 Markov E=    -405.3779461     t=   354183.4
Qu      89331 E=     -405.9935594440 steps=  728 RMS= 0.97208E-03 Markov E=    -405.3779461     t=   354186.3
Qu      89332 E=     -401.2461972031 steps=  310 RMS= 0.89769E-03 Markov E=    -405.9935594     t=   354187.2
Qu      89333 E=     -388.5421474380 steps=  473 RMS= 0.94684E-03 Markov E=    -405.9935594     t=   354188.8
Qu      89334 E=     -394.8048607499 steps=  637 RMS= 0.96571E-03 Markov E=    -405.9935594     t=   354191.4
Qu      89335 E=     -407.4281546814 steps=  378 RMS= 0.79773E-03 Markov E=    -405.9935594     t=   354192.5
Qu      89336 E=     -402.6806793013 steps=  611 RMS= 0.97301E-03 Markov E=    -407.4281547     t=   354194.9
Qu      89337 E=     -398.4589096553 steps=  507 RMS= 0.95210E-03 Markov E=    -407.4281547     t=   354196.7
Qu      89338 E=     -389.0654935988 steps=  842 RMS= 0.83296E-03 Markov E=    -407.4281547     t=   354200.5
Qu      89339 E=     -401.7908797264 steps=  714 RMS= 0.98024E-03 Markov E=    -407.4281547     t=   354203.5
Qu      89340 E=     -402.2731429860 steps=  428 RMS= 0.84914E-03 Markov E=    -407.4281547     t=   354204.9
Qu      89341 E=     -403.0028122739 steps=  397 RMS= 0.92083E-03 Markov E=    -407.4281547     t=   354206.1
Qu      89342 E=     -390.7241951813 steps=  453 RMS= 0.86028E-03 Markov E=    -407.4281547     t=   354207.6
Qu      89343 E=     -407.2708120759 steps=  632 RMS= 0.99131E-03 Markov E=    -407.4281547     t=   354210.2
Qu      89344 E=     -395.2610730864 steps=  512 RMS= 0.96487E-03 Markov E=    -407.2708121     t=   354212.0
Qu      89345 E=     -407.2707525616 steps=  389 RMS= 0.99462E-03 Markov E=    -407.2708121     t=   354213.3
Qu      89346 E=     -404.9038529735 steps=  510 RMS= 0.95424E-03 Markov E=    -407.2707526     t=   354215.1
Qu      89347 E=     -391.9705336396 steps=  911 RMS= 0.59949E-03 Markov E=    -407.2707526     t=   354219.3
Qu      89348 E=     -387.8087496284 steps=  657 RMS= 0.98279E-03 Markov E=    -407.2707526     t=   354221.9
Qu      89349 E=     -405.7737543742 steps=  482 RMS= 0.74234E-03 Markov E=    -407.2707526     t=   354223.6
Qu      89350 E=     -408.0860330729 steps=  395 RMS= 0.94064E-03 Markov E=    -405.7737544     t=   354224.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      89351 E=     -403.5881649889 steps=  639 RMS= 0.88857E-03 Markov E=    -408.0860331     t=   354227.3
Qu      89352 E=     -393.0115974659 steps=  792 RMS= 0.99820E-03 Markov E=    -408.0860331     t=   354230.7
Qu      89353 E=     -408.0860015340 steps=  393 RMS= 0.91859E-03 Markov E=    -408.0860331     t=   354231.9
Qu      89354 E=     -392.1250449693 steps=  458 RMS= 0.93680E-03 Markov E=    -408.0860015     t=   354233.5
Qu      89355 E=     -402.3502795957 steps=  556 RMS= 0.93473E-03 Markov E=    -408.0860015     t=   354235.5
Qu      89356 E=     -408.0870867140 steps=  547 RMS= 0.98359E-03 Markov E=    -408.0860015     t=   354237.5
Qu      89357 E=     -408.0861546733 steps=  480 RMS= 0.73653E-03 Markov E=    -408.0870867     t=   354239.2
Qu      89358 E=     -396.1871204585 steps=  684 RMS= 0.97007E-03 Markov E=    -408.0861547     t=   354242.0
Qu      89359 E=     -407.8184109222 steps=  739 RMS= 0.75383E-03 Markov E=    -408.0861547     t=   354245.1
Qu      89360 E=     -389.8595986859 steps=  533 RMS= 0.97638E-03 Markov E=    -407.8184109     t=   354247.0
Qu      89361 E=     -397.7983391540 steps=  472 RMS= 0.83850E-03 Markov E=    -407.8184109     t=   354248.6
Qu      89362 E=     -402.8997390733 steps=  510 RMS= 0.97347E-03 Markov E=    -407.8184109     t=   354250.4
Qu      89363 E=     -407.2707110340 steps=  397 RMS= 0.89418E-03 Markov E=    -407.8184109     t=   354251.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89364  did not converge
Qu      89364 E=   407362.3405719296 steps= 5274 RMS= 0.88391E-02 Markov E=    -407.8184109     t=   354281.0
Qu      89365 E=     -388.3979904231 steps=  943 RMS= 0.76454E-03 Markov E=    -407.8184109     t=   354284.3
Qu      89366 E=     -402.8997442880 steps=  492 RMS= 0.93807E-03 Markov E=    -407.8184109     t=   354285.8
Qu      89367 E=     -408.0860159659 steps=  441 RMS= 0.95843E-03 Markov E=    -407.8184109     t=   354287.0
Qu      89368 E=     -412.1340666201 steps=  475 RMS= 0.90297E-03 Markov E=    -408.0860160     t=   354288.5
Qu      89369 E=     -397.9460753389 steps=  852 RMS= 0.94363E-03 Markov E=    -412.1340666     t=   354291.5
Qu      89370 E=     -408.0860609928 steps=  506 RMS= 0.95194E-03 Markov E=    -412.1340666     t=   354293.1
Qu      89371 E=     -396.4870378706 steps=  775 RMS= 0.95029E-03 Markov E=    -412.1340666     t=   354295.8
Qu      89372 E=     -400.5716024689 steps=  406 RMS= 0.97365E-03 Markov E=    -412.1340666     t=   354296.9
Qu      89373 E=     -400.1450481022 steps=  727 RMS= 0.86468E-03 Markov E=    -412.1340666     t=   354299.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89374  did not converge
Qu      89374 E=   609770.6924342465 steps= 5421 RMS= 0.83229E-02 Markov E=    -412.1340666     t=   354323.4
Qu      89375 E=     -396.5965718463 steps=  631 RMS= 0.98673E-03 Markov E=    -412.1340666     t=   354325.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89376  did not converge
Qu      89376 E=   557864.0138972355 steps= 3679 RMS= 0.72071E-02 Markov E=    -412.1340666     t=   354341.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89377  did not converge
Qu      89377 E=   414434.1181283836 steps= 7623 RMS= 0.33863E-02 Markov E=    -412.1340666     t=   354375.5
Qu      89378 E=     -408.0860365982 steps=  383 RMS= 0.78776E-03 Markov E=    -412.1340666     t=   354376.6
Qu      89379 E=     -379.3023685950 steps= 1022 RMS= 0.61655E-03 Markov E=    -412.1340666     t=   354380.3
Qu      89380 E=     -408.0859855744 steps=  488 RMS= 0.58845E-03 Markov E=    -412.1340666     t=   354381.7
Qu      89381 E=     -396.4108017504 steps=  803 RMS= 0.94176E-03 Markov E=    -412.1340666     t=   354384.6
Qu      89382 E=     -408.9197065929 steps=  413 RMS= 0.67638E-03 Markov E=    -412.1340666     t=   354385.7
Qu      89383 E=     -400.1830450856 steps=  478 RMS= 0.88807E-03 Markov E=    -412.1340666     t=   354387.2
Qu      89384 E=     -400.5715935518 steps=  582 RMS= 0.79002E-03 Markov E=    -412.1340666     t=   354389.0
Qu      89385 E=     -390.2912694346 steps=  714 RMS= 0.85069E-03 Markov E=    -412.1340666     t=   354391.4
Qu      89386 E=     -396.1205913328 steps=  944 RMS= 0.79552E-03 Markov E=    -412.1340666     t=   354394.9
Qu      89387 E=     -412.6704900062 steps=  884 RMS= 0.78718E-03 Markov E=    -412.1340666     t=   354398.1
Qu      89388 E=     -402.4795304664 steps=  427 RMS= 0.97264E-03 Markov E=    -412.6704900     t=   354399.3
Qu      89389 E=     -400.5063876245 steps=  483 RMS= 0.95348E-03 Markov E=    -412.6704900     t=   354400.7
Qu      89390 E=     -412.6704615739 steps=  313 RMS= 0.90168E-03 Markov E=    -412.6704900     t=   354401.5
Qu      89391 E=     -412.4495877550 steps=  382 RMS= 0.90850E-03 Markov E=    -412.6704616     t=   354402.5
Qu      89392 E=     -391.9963960417 steps=  584 RMS= 0.91708E-03 Markov E=    -412.4495878     t=   354404.4
Qu      89393 E=     -403.6529047960 steps=  459 RMS= 0.77390E-03 Markov E=    -412.4495878     t=   354405.7
Qu      89394 E=     -390.9055414911 steps=  697 RMS= 0.93709E-03 Markov E=    -412.4495878     t=   354408.0
Qu      89395 E=     -395.8516335637 steps=  756 RMS= 0.76910E-03 Markov E=    -412.4495878     t=   354410.5
Qu      89396 E=     -407.6665627061 steps=  639 RMS= 0.92933E-03 Markov E=    -412.4495878     t=   354412.7
WARNING - Quench   89397  did not converge
Qu      89397 E=  1744248.7344851540 steps=10000 RMS=  10.537     Markov E=    -412.4495878     t=   354457.0
Qu      89398 E=     2110.2021694469 steps=  610 RMS= 0.87185E-03 Markov E=    -412.4495878     t=   354458.9
Qu      89399 E=     -397.3749259554 steps=  342 RMS= 0.99175E-03 Markov E=    -412.4495878     t=   354459.8
Qu      89400 E=     -412.6709861261 steps=  643 RMS= 0.88166E-03 Markov E=    -412.4495878     t=   354461.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      89401 E=     -395.9538193085 steps=  506 RMS= 0.94351E-03 Markov E=    -412.6709861     t=   354463.5
Qu      89402 E=     -412.6704623809 steps=  326 RMS= 0.88307E-03 Markov E=    -412.6709861     t=   354464.3
Qu      89403 E=     -391.2125187404 steps=  525 RMS= 0.87527E-03 Markov E=    -412.6704624     t=   354466.0
Qu      89404 E=     -407.7685998263 steps=  410 RMS= 0.83500E-03 Markov E=    -412.6704624     t=   354467.2
Qu      89405 E=     -412.6704653737 steps=  398 RMS= 0.93038E-03 Markov E=    -412.6704624     t=   354468.3
Qu      89406 E=     -402.1469009287 steps=  474 RMS= 0.96765E-03 Markov E=    -412.6704654     t=   354469.7
Qu      89407 E=     -406.2165146219 steps=  413 RMS= 0.86783E-03 Markov E=    -412.6704654     t=   354470.8
Qu      89408 E=     2096.6291354657 steps=  580 RMS= 0.96453E-03 Markov E=    -412.6704654     t=   354472.7
Qu      89409 E=     -412.6704872216 steps=  421 RMS= 0.80677E-03 Markov E=    -412.6704654     t=   354473.9
Qu      89410 E=     -396.1674269294 steps=  741 RMS= 0.94736E-03 Markov E=    -412.6704872     t=   354476.4
Qu      89411 E=     -388.7438935147 steps=  610 RMS= 0.89291E-03 Markov E=    -412.6704872     t=   354478.4
Qu      89412 E=     -398.9946610977 steps=  809 RMS= 0.97136E-03 Markov E=    -412.6704872     t=   354481.2
Qu      89413 E=     -398.7123641635 steps=  399 RMS= 0.78016E-03 Markov E=    -412.6704872     t=   354482.3
Qu      89414 E=     -412.6705413160 steps=  732 RMS= 0.54568E-03 Markov E=    -412.6704872     t=   354484.9
Qu      89415 E=     -402.4410596707 steps=  430 RMS= 0.87220E-03 Markov E=    -412.6705413     t=   354486.1
Qu      89416 E=     -407.7686062809 steps=  436 RMS= 0.84442E-03 Markov E=    -412.6705413     t=   354487.3
Qu      89417 E=     -407.7685972503 steps=  443 RMS= 0.94665E-03 Markov E=    -412.6705413     t=   354488.6
Qu      89418 E=     -402.4795286297 steps=  341 RMS= 0.79238E-03 Markov E=    -407.7685973     t=   354489.5
Qu      89419 E=     -407.7686137605 steps=  433 RMS= 0.93070E-03 Markov E=    -407.7685973     t=   354490.8
Qu      89420 E=     -408.0860094393 steps=  411 RMS= 0.89704E-03 Markov E=    -407.7686138     t=   354491.9
Qu      89421 E=     -407.7470985846 steps=  785 RMS= 0.93886E-03 Markov E=    -408.0860094     t=   354494.6
Qu      89422 E=     -384.3093639033 steps=  472 RMS= 0.90507E-03 Markov E=    -407.7470986     t=   354496.0
Qu      89423 E=     -378.6640520176 steps= 1128 RMS= 0.82375E-03 Markov E=    -407.7470986     t=   354500.2
Qu      89424 E=   147666.5598260148 steps= 3896 RMS= 0.76821E-03 Markov E=    -407.7470986     t=   354517.3
Qu      89425 E=     -408.0860218748 steps=  436 RMS= 0.88253E-03 Markov E=    -407.7470986     t=   354518.5
Qu      89426 E=     -408.0860366673 steps=  479 RMS= 0.92257E-03 Markov E=    -408.0860219     t=   354519.9
Qu      89427 E=     -407.2657981209 steps=  692 RMS= 0.75533E-03 Markov E=    -408.0860367     t=   354522.3
Qu      89428 E=     -397.7454008462 steps=  440 RMS= 0.92547E-03 Markov E=    -407.2657981     t=   354523.5
Qu      89429 E=     -407.2763096909 steps=  669 RMS= 0.95244E-03 Markov E=    -407.2657981     t=   354525.7
Qu      89430 E=     -407.2707392570 steps=  322 RMS= 0.92022E-03 Markov E=    -407.2763097     t=   354526.5
Qu      89431 E=     -394.1439841301 steps=  484 RMS= 0.93038E-03 Markov E=    -407.2707393     t=   354528.0
Qu      89432 E=     -394.4067565416 steps=  505 RMS= 0.90906E-03 Markov E=    -407.2707393     t=   354529.5
Qu      89433 E=     -401.5167829091 steps=  725 RMS= 0.86086E-03 Markov E=    -407.2707393     t=   354532.0
Qu      89434 E=     -387.1153257997 steps=  726 RMS= 0.64646E-03 Markov E=    -407.2707393     t=   354534.5
Qu      89435 E=     -385.4433264090 steps=  872 RMS= 0.80733E-03 Markov E=    -407.2707393     t=   354537.7
Qu      89436 E=     -411.2498173432 steps=  468 RMS= 0.98311E-03 Markov E=    -407.2707393     t=   354539.0
Qu      89437 E=     -392.4741612603 steps= 1027 RMS= 0.94083E-03 Markov E=    -411.2498173     t=   354542.8
Qu      89438 E=     -402.1683342463 steps=  762 RMS= 0.99745E-03 Markov E=    -411.2498173     t=   354545.4
Qu      89439 E=     -403.4863856581 steps=  485 RMS= 0.94946E-03 Markov E=    -411.2498173     t=   354546.9
Qu      89440 E=     -389.4425797381 steps=  839 RMS= 0.63754E-03 Markov E=    -411.2498173     t=   354549.8
Qu      89441 E=     -402.2218452510 steps=  548 RMS= 0.90375E-03 Markov E=    -411.2498173     t=   354551.6
Qu      89442 E=     -411.2498192992 steps=  388 RMS= 0.65898E-03 Markov E=    -411.2498173     t=   354552.7
Qu      89443 E=     -408.0859379590 steps=  460 RMS= 0.98919E-03 Markov E=    -411.2498193     t=   354554.0
Qu      89444 E=     -411.2498153903 steps=  351 RMS= 0.71511E-03 Markov E=    -411.2498193     t=   354554.9
WARNING - Quench   89445  did not converge
Qu      89445 E=   419330.2623702221 steps=10000 RMS= 0.24245     Markov E=    -411.2498154     t=   354598.0
Qu      89446 E=     -411.2497929817 steps=  337 RMS= 0.95994E-03 Markov E=    -411.2498154     t=   354598.8
Qu      89447 E=     -407.2707527236 steps=  451 RMS= 0.99487E-03 Markov E=    -411.2497930     t=   354600.2
Qu      89448 E=     -397.7454272606 steps=  501 RMS= 0.95245E-03 Markov E=    -411.2497930     t=   354601.7
Qu      89449 E=     -374.7483454957 steps=  657 RMS= 0.84940E-03 Markov E=    -411.2497930     t=   354603.9
Qu      89450 E=   147209.3548084276 steps= 5854 RMS= 0.87782E-03 Markov E=    -411.2497930     t=   354629.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      89451 E=     -402.2218499164 steps=  478 RMS= 0.87661E-03 Markov E=    -411.2497930     t=   354631.1
Qu      89452 E=     -393.8331064670 steps=  678 RMS= 0.96822E-03 Markov E=    -411.2497930     t=   354633.4
Qu      89453 E=     -407.2707654713 steps=  484 RMS= 0.87463E-03 Markov E=    -411.2497930     t=   354634.8
Qu      89454 E=     -407.2707392858 steps=  454 RMS= 0.96795E-03 Markov E=    -411.2497930     t=   354636.1
Qu      89455 E=     -401.2961769884 steps=  618 RMS= 0.99347E-03 Markov E=    -411.2497930     t=   354638.2
Qu      89456 E=     -407.2707236148 steps=  376 RMS= 0.96620E-03 Markov E=    -411.2497930     t=   354639.2
Qu      89457 E=     -407.2707593038 steps=  495 RMS= 0.98429E-03 Markov E=    -411.2497930     t=   354640.7
Qu      89458 E=     -404.1558232893 steps=  513 RMS= 0.90408E-03 Markov E=    -411.2497930     t=   354642.3
WARNING - Quench   89459  did not converge
Qu      89459 E=   940252.8727958559 steps=10000 RMS=  1.1044     Markov E=    -411.2497930     t=   354687.6
Qu      89460 E=     -407.2707518449 steps=  468 RMS= 0.82472E-03 Markov E=    -411.2497930     t=   354689.0
Qu      89461 E=     -407.2707559791 steps=  454 RMS= 0.99381E-03 Markov E=    -411.2497930     t=   354690.3
Qu      89462 E=     -411.2498074287 steps=  322 RMS= 0.80600E-03 Markov E=    -411.2497930     t=   354691.1
Qu      89463 E=     -396.9599620881 steps=  481 RMS= 0.95674E-03 Markov E=    -411.2498074     t=   354692.5
Qu      89464 E=     -407.2707411914 steps=  743 RMS= 0.96535E-03 Markov E=    -411.2498074     t=   354695.1
Qu      89465 E=     -392.6859287929 steps=  517 RMS= 0.78896E-03 Markov E=    -411.2498074     t=   354696.7
Qu      89466 E=     -396.9629980277 steps=  733 RMS= 0.81311E-03 Markov E=    -411.2498074     t=   354699.2
Qu      89467 E=     -407.2707445889 steps=  392 RMS= 0.98688E-03 Markov E=    -411.2498074     t=   354700.2
Qu      89468 E=     -395.9703225450 steps=  684 RMS= 0.90003E-03 Markov E=    -411.2498074     t=   354702.6
Qu      89469 E=     -398.9314878481 steps=  515 RMS= 0.97114E-03 Markov E=    -411.2498074     t=   354704.2
Qu      89470 E=     -407.2707194765 steps=  402 RMS= 0.89866E-03 Markov E=    -411.2498074     t=   354705.3
Qu      89471 E=     -407.9364431384 steps=  343 RMS= 0.99921E-03 Markov E=    -411.2498074     t=   354706.2
Qu      89472 E=     -403.1935875650 steps=  473 RMS= 0.93966E-03 Markov E=    -411.2498074     t=   354707.6
Qu      89473 E=     -404.5422492878 steps=  547 RMS= 0.87380E-03 Markov E=    -411.2498074     t=   354709.4
Qu      89474 E=     -394.9114488018 steps=  411 RMS= 0.77157E-03 Markov E=    -411.2498074     t=   354710.5
Qu      89475 E=     -387.7795147333 steps=  874 RMS= 0.67169E-03 Markov E=    -411.2498074     t=   354713.6
Qu      89476 E=     -407.2707617104 steps=  531 RMS= 0.91615E-03 Markov E=    -411.2498074     t=   354715.2
Qu      89477 E=     -407.2707727286 steps=  686 RMS= 0.74630E-03 Markov E=    -411.2498074     t=   354717.5
Qu      89478 E=     -386.2782331621 steps=  750 RMS= 0.85032E-03 Markov E=    -407.2707727     t=   354720.0
Qu      89479 E=     -387.0539544662 steps=  605 RMS= 0.94977E-03 Markov E=    -407.2707727     t=   354722.0
Qu      89480 E=     -407.2707113145 steps=  357 RMS= 0.87381E-03 Markov E=    -407.2707727     t=   354723.0
Qu      89481 E=     -408.0860615727 steps=  478 RMS= 0.99135E-03 Markov E=    -407.2707113     t=   354724.4
WARNING - Quench   89482  did not converge
Qu      89482 E=  1068809.8416000660 steps=10000 RMS= 0.49194E-01 Markov E=    -408.0860616     t=   354769.1
Qu      89483 E=     -397.8623775845 steps=  655 RMS= 0.94707E-03 Markov E=    -408.0860616     t=   354771.2
Qu      89484 E=     -408.0860533740 steps=  453 RMS= 0.96903E-03 Markov E=    -408.0860616     t=   354772.5
Qu      89485 E=     -399.0669201120 steps=  404 RMS= 0.89989E-03 Markov E=    -408.0860534     t=   354773.6
Qu      89486 E=     -397.4862957634 steps=  502 RMS= 0.98472E-03 Markov E=    -408.0860534     t=   354775.2
Qu      89487 E=     -400.0829012939 steps=  733 RMS= 0.98019E-03 Markov E=    -408.0860534     t=   354777.7
Qu      89488 E=     -408.0876228015 steps=  781 RMS= 0.92956E-03 Markov E=    -408.0860534     t=   354780.5
Qu      89489 E=     -408.2411394896 steps=  905 RMS= 0.99585E-03 Markov E=    -408.0876228     t=   354783.8
Qu      89490 E=     -400.2785445941 steps=  829 RMS= 0.83743E-03 Markov E=    -408.2411395     t=   354786.8
Qu      89491 E=     -408.2411287464 steps=  536 RMS= 0.94281E-03 Markov E=    -408.2411395     t=   354788.5
Qu      89492 E=     -394.1909587252 steps=  543 RMS= 0.94815E-03 Markov E=    -408.2411287     t=   354790.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89493  did not converge
Qu      89493 E=   407365.9571842676 steps= 6067 RMS= 0.43606E-02 Markov E=    -408.2411287     t=   354817.8
Qu      89494 E=     -412.1042501959 steps=  672 RMS= 0.96608E-03 Markov E=    -408.2411287     t=   354820.1
Qu      89495 E=     -390.0331971917 steps=  496 RMS= 0.81584E-03 Markov E=    -412.1042502     t=   354821.5
Qu      89496 E=     -412.1029257737 steps=  282 RMS= 0.78114E-03 Markov E=    -412.1042502     t=   354822.2
Qu      89497 E=     -394.0322296813 steps=  520 RMS= 0.89760E-03 Markov E=    -412.1029258     t=   354823.8
Qu      89498 E=     -407.3270883709 steps=  518 RMS= 0.78808E-03 Markov E=    -412.1029258     t=   354825.4
Qu      89499 E=     -408.1387756393 steps=  589 RMS= 0.87351E-03 Markov E=    -412.1029258     t=   354827.3
Qu      89500 E=     -404.1027997134 steps=  511 RMS= 0.52362E-03 Markov E=    -412.1029258     t=   354828.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      89501 E=     -408.1416743427 steps=  513 RMS= 0.93553E-03 Markov E=    -412.1029258     t=   354830.5
Qu      89502 E=     -408.1387729238 steps=  499 RMS= 0.96531E-03 Markov E=    -412.1029258     t=   354832.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89503  did not converge
Qu      89503 E=   557866.2394039157 steps= 3996 RMS= 0.63880E-02 Markov E=    -412.1029258     t=   354849.7
Qu      89504 E=     4461.2296784471 steps=  437 RMS= 0.92112E-03 Markov E=    -412.1029258     t=   354851.0
Qu      89505 E=     -408.1387626569 steps=  420 RMS= 0.92762E-03 Markov E=    -412.1029258     t=   354852.2
Qu      89506 E=     -394.8621935528 steps=  527 RMS= 0.91099E-03 Markov E=    -412.1029258     t=   354853.8
WARNING - Quench   89507  did not converge
Qu      89507 E=   966960.2406988580 steps=10000 RMS= 0.49217     Markov E=    -412.1029258     t=   354899.0
Qu      89508 E=     -408.1387754523 steps=  582 RMS= 0.85381E-03 Markov E=    -412.1029258     t=   354900.9
Qu      89509 E=     -412.1029376074 steps=  362 RMS= 0.88186E-03 Markov E=    -412.1029258     t=   354901.9
Qu      89510 E=     -387.9611524934 steps=  625 RMS= 0.65585E-03 Markov E=    -412.1029376     t=   354903.9
Qu      89511 E=     -404.9338082790 steps=  666 RMS= 0.89040E-03 Markov E=    -412.1029376     t=   354906.2
Qu      89512 E=     -387.7030600590 steps=  842 RMS= 0.80821E-03 Markov E=    -412.1029376     t=   354909.2
Qu      89513 E=     -396.5432148705 steps= 1107 RMS= 0.85917E-03 Markov E=    -412.1029376     t=   354913.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89514  did not converge
Qu      89514 E=   407366.1928917631 steps= 5462 RMS= 0.57676E-02 Markov E=    -412.1029376     t=   354938.0
Qu      89515 E=     -408.1387628247 steps=  481 RMS= 0.97998E-03 Markov E=    -412.1029376     t=   354939.4
Qu      89516 E=     -399.3563723617 steps=  620 RMS= 0.99837E-03 Markov E=    -412.1029376     t=   354941.4
Qu      89517 E=     -400.4800006405 steps=  455 RMS= 0.86189E-03 Markov E=    -412.1029376     t=   354942.7
Qu      89518 E=     -408.1386699083 steps=  494 RMS= 0.94112E-03 Markov E=    -412.1029376     t=   354944.2
Qu      89519 E=     -408.1387554551 steps=  363 RMS= 0.77902E-03 Markov E=    -408.1386699     t=   354945.2
Qu      89520 E=     -408.1387455971 steps=  405 RMS= 0.86028E-03 Markov E=    -408.1387555     t=   354946.3
Qu      89521 E=     -403.0676587997 steps=  489 RMS= 0.97893E-03 Markov E=    -408.1387456     t=   354947.8
Qu      89522 E=     -403.0676619698 steps=  779 RMS= 0.75393E-03 Markov E=    -408.1387456     t=   354950.6
Qu      89523 E=     -381.2600426651 steps=  910 RMS= 0.99689E-03 Markov E=    -408.1387456     t=   354954.0
Qu      89524 E=     -401.5157900561 steps=  561 RMS= 0.70986E-03 Markov E=    -408.1387456     t=   354955.8
Qu      89525 E=     -408.1387535070 steps=  344 RMS= 0.97450E-03 Markov E=    -408.1387456     t=   354956.7
Qu      89526 E=     2971.9876561261 steps=  730 RMS= 0.81901E-03 Markov E=    -408.1387535     t=   354959.3
Qu      89527 E=     -408.1387708683 steps=  455 RMS= 0.92132E-03 Markov E=    -408.1387535     t=   354960.6
Qu      89528 E=     -408.1387609431 steps=  331 RMS= 0.84434E-03 Markov E=    -408.1387709     t=   354961.5
Qu      89529 E=     -408.2954645626 steps=  526 RMS= 0.91752E-03 Markov E=    -408.1387609     t=   354963.1
Qu      89530 E=     -388.4947343621 steps=  608 RMS= 0.91048E-03 Markov E=    -408.2954646     t=   354965.1
Qu      89531 E=     -408.2923059081 steps=  499 RMS= 0.96597E-03 Markov E=    -408.2954646     t=   354966.6
Qu      89532 E=     -408.2922991583 steps=  730 RMS= 0.97211E-03 Markov E=    -408.2923059     t=   354969.2
Qu      89533 E=     -394.9232606832 steps=  939 RMS= 0.75119E-03 Markov E=    -408.2922992     t=   354972.4
Qu      89534 E=     -405.8305015838 steps=  327 RMS= 0.76169E-03 Markov E=    -408.2922992     t=   354973.3
Qu      89535 E=     -408.2922586305 steps=  434 RMS= 0.96664E-03 Markov E=    -408.2922992     t=   354974.5
Qu      89536 E=     -407.3249355831 steps=  693 RMS= 0.99367E-03 Markov E=    -408.2922586     t=   354976.9
Qu      89537 E=     -397.5428737492 steps=  973 RMS= 0.88557E-03 Markov E=    -408.2922586     t=   354980.3
Qu      89538 E=     -402.7293962743 steps=  546 RMS= 0.86542E-03 Markov E=    -408.2922586     t=   354982.1
Qu      89539 E=     -398.2939838525 steps=  641 RMS= 0.81096E-03 Markov E=    -408.2922586     t=   354984.2
Qu      89540 E=     -391.6440980189 steps=  673 RMS= 0.88930E-03 Markov E=    -408.2922586     t=   354986.5
Qu      89541 E=     -403.6272457879 steps=  401 RMS= 0.94651E-03 Markov E=    -408.2922586     t=   354987.6
Qu      89542 E=     -393.5268819694 steps=  710 RMS= 0.88447E-03 Markov E=    -408.2922586     t=   354989.9
Qu      89543 E=     -408.2922878506 steps=  445 RMS= 0.98330E-03 Markov E=    -408.2922586     t=   354991.2
Qu      89544 E=     -405.8311171922 steps=  473 RMS= 0.93033E-03 Markov E=    -408.2922879     t=   354992.6
Qu      89545 E=     -408.2923059349 steps=  511 RMS= 0.83320E-03 Markov E=    -408.2922879     t=   354994.2
Qu      89546 E=     -408.2922888708 steps=  505 RMS= 0.97365E-03 Markov E=    -408.2923059     t=   354995.7
Qu      89547 E=     -406.6273657808 steps=  410 RMS= 0.99808E-03 Markov E=    -408.2922889     t=   354996.9
Qu      89548 E=     -389.5814848543 steps=  496 RMS= 0.81764E-03 Markov E=    -406.6273658     t=   354998.3
Qu      89549 E=     -389.0428393426 steps=  534 RMS= 0.93195E-03 Markov E=    -406.6273658     t=   355000.0
Qu      89550 E=     -393.3999829655 steps=  615 RMS= 0.78029E-03 Markov E=    -406.6273658     t=   355002.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      89551 E=     2974.5420765361 steps=  808 RMS= 0.70191E-03 Markov E=    -406.6273658     t=   355004.9
Qu      89552 E=     -395.8862754502 steps=  785 RMS= 0.73006E-03 Markov E=    -406.6273658     t=   355007.6
Qu      89553 E=     -391.8592052606 steps=  699 RMS= 0.86667E-03 Markov E=    -406.6273658     t=   355009.9
Qu      89554 E=     -407.1980170254 steps=  501 RMS= 0.95668E-03 Markov E=    -406.6273658     t=   355011.5
Qu      89555 E=     -407.7130989664 steps=  406 RMS= 0.97281E-03 Markov E=    -407.1980170     t=   355012.6
Qu      89556 E=     -407.7201282264 steps=  475 RMS= 0.89404E-03 Markov E=    -407.7130990     t=   355014.0
Qu      89557 E=     -406.9768691894 steps=  378 RMS= 0.99286E-03 Markov E=    -407.7201282     t=   355015.0
Qu      89558 E=     -404.1295036480 steps=  448 RMS= 0.95445E-03 Markov E=    -407.7201282     t=   355016.3
Qu      89559 E=     -407.8174194727 steps=  504 RMS= 0.77990E-03 Markov E=    -407.7201282     t=   355017.8
Qu      89560 E=     -402.4849716524 steps=  354 RMS= 0.88673E-03 Markov E=    -407.8174195     t=   355018.7
Qu      89561 E=     -393.1242163563 steps=  449 RMS= 0.81600E-03 Markov E=    -407.8174195     t=   355020.0
Qu      89562 E=     -407.8169109432 steps=  302 RMS= 0.92705E-03 Markov E=    -407.8174195     t=   355020.8
Qu      89563 E=     -412.1029398398 steps=  452 RMS= 0.90243E-03 Markov E=    -407.8169109     t=   355022.1
Qu      89564 E=     -412.1029294763 steps=  334 RMS= 0.93088E-03 Markov E=    -412.1029398     t=   355023.0
Qu      89565 E=     -412.1029441248 steps=  354 RMS= 0.84845E-03 Markov E=    -412.1029295     t=   355023.9
Qu      89566 E=     -408.1387711255 steps=  519 RMS= 0.96243E-03 Markov E=    -412.1029441     t=   355025.5
Qu      89567 E=     -391.3588737954 steps=  689 RMS= 0.84015E-03 Markov E=    -412.1029441     t=   355027.8
Qu      89568 E=     -407.3237657497 steps=  460 RMS= 0.88756E-03 Markov E=    -412.1029441     t=   355029.1
Qu      89569 E=     -396.2243920222 steps=  781 RMS= 0.77688E-03 Markov E=    -412.1029441     t=   355031.9
Qu      89570 E=     -404.5256856588 steps=  670 RMS= 0.89411E-03 Markov E=    -412.1029441     t=   355034.2
Qu      89571 E=     -408.1394708581 steps=  584 RMS= 0.66376E-03 Markov E=    -412.1029441     t=   355036.0
Qu      89572 E=     -408.1386791848 steps=  429 RMS= 0.98696E-03 Markov E=    -412.1029441     t=   355037.2
Qu      89573 E=     -408.1539064129 steps=  908 RMS= 0.90801E-03 Markov E=    -412.1029441     t=   355040.4
Qu      89574 E=     -409.4159701053 steps=  533 RMS= 0.95923E-03 Markov E=    -412.1029441     t=   355042.0
Qu      89575 E=     -401.3313493540 steps=  466 RMS= 0.97544E-03 Markov E=    -409.4159701     t=   355043.4
Qu      89576 E=     2960.6555961158 steps=  475 RMS= 0.80731E-03 Markov E=    -409.4159701     t=   355044.8
Qu      89577 E=     -401.3283628442 steps=  746 RMS= 0.81926E-03 Markov E=    -409.4159701     t=   355047.3
Qu      89578 E=     -400.7210198864 steps=  680 RMS= 0.95749E-03 Markov E=    -409.4159701     t=   355049.6
Qu      89579 E=     -408.6942328041 steps=  391 RMS= 0.76419E-03 Markov E=    -409.4159701     t=   355050.6
Qu      89580 E=     -395.7179602378 steps=  569 RMS= 0.83919E-03 Markov E=    -408.6942328     t=   355052.4
Qu      89581 E=     -387.6910844422 steps=  500 RMS= 0.82078E-03 Markov E=    -408.6942328     t=   355053.9
Qu      89582 E=     -408.6942327635 steps=  432 RMS= 0.98108E-03 Markov E=    -408.6942328     t=   355055.1
Qu      89583 E=     -408.6942177787 steps=  366 RMS= 0.93086E-03 Markov E=    -408.6942328     t=   355056.1
Qu      89584 E=     -397.3079944993 steps=  465 RMS= 0.93881E-03 Markov E=    -408.6942178     t=   355057.4
Qu      89585 E=     -401.1009193216 steps=  609 RMS= 0.97860E-03 Markov E=    -408.6942178     t=   355059.4
Qu      89586 E=     -408.6942150751 steps=  329 RMS= 0.80211E-03 Markov E=    -408.6942178     t=   355060.3
Qu      89587 E=     -408.6941867278 steps=  291 RMS= 0.93529E-03 Markov E=    -408.6942151     t=   355061.0
Qu      89588 E=     -403.4832983550 steps=  621 RMS= 0.91921E-03 Markov E=    -408.6941867     t=   355063.0
Qu      89589 E=     -397.6476457325 steps=  836 RMS= 0.76242E-03 Markov E=    -408.6941867     t=   355066.0
Qu      89590 E=     2079.8352868574 steps=  422 RMS= 0.91928E-03 Markov E=    -408.6941867     t=   355067.2
Qu      89591 E=     -399.2208782980 steps=  412 RMS= 0.93672E-03 Markov E=    -408.6941867     t=   355068.4
Qu      89592 E=     -391.8130842417 steps=  795 RMS= 0.95731E-03 Markov E=    -408.6941867     t=   355071.1
Qu      89593 E=     -404.0438040887 steps=  486 RMS= 0.64135E-03 Markov E=    -408.6941867     t=   355072.6
Qu      89594 E=     -388.0989440286 steps=  737 RMS= 0.67226E-03 Markov E=    -408.6941867     t=   355075.2
Qu      89595 E=     -402.0838797043 steps= 1220 RMS= 0.83750E-03 Markov E=    -408.6941867     t=   355079.9
Qu      89596 E=     -395.5083216962 steps=  652 RMS= 0.96454E-03 Markov E=    -408.6941867     t=   355082.0
Qu      89597 E=     -400.3187945024 steps=  498 RMS= 0.69804E-03 Markov E=    -408.6941867     t=   355083.6
Qu      89598 E=     -411.1343920637 steps=  639 RMS= 0.92536E-03 Markov E=    -408.6941867     t=   355085.7
Qu      89599 E=     -396.3407351945 steps=  508 RMS= 0.88263E-03 Markov E=    -411.1343921     t=   355087.3
Qu      89600 E=     -403.0676496105 steps=  509 RMS= 0.90053E-03 Markov E=    -411.1343921     t=   355088.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      89601 E=     -408.2923074080 steps=  496 RMS= 0.79318E-03 Markov E=    -411.1343921     t=   355090.4
Qu      89602 E=     -402.3961783503 steps=  439 RMS= 0.97577E-03 Markov E=    -411.1343921     t=   355091.9
Qu      89603 E=     -411.1343769193 steps=  415 RMS= 0.94605E-03 Markov E=    -411.1343921     t=   355093.2
Qu      89604 E=     -411.1343873533 steps=  430 RMS= 0.84208E-03 Markov E=    -411.1343769     t=   355094.5
Qu      89605 E=     -394.9918621199 steps=  652 RMS= 0.95140E-03 Markov E=    -411.1343874     t=   355097.1
Qu      89606 E=     -408.1401088682 steps=  861 RMS= 0.71702E-03 Markov E=    -411.1343874     t=   355100.8
Qu      89607 E=     -392.2649735834 steps=  983 RMS= 0.96437E-03 Markov E=    -408.1401089     t=   355105.1
Qu      89608 E=     -407.3237637659 steps=  608 RMS= 0.91073E-03 Markov E=    -408.1401089     t=   355107.4
Qu      89609 E=     -395.3046089607 steps=  570 RMS= 0.89286E-03 Markov E=    -407.3237638     t=   355109.5
Qu      89610 E=     -407.3237349565 steps=  401 RMS= 0.98183E-03 Markov E=    -407.3237638     t=   355110.8
Qu      89611 E=     -407.3237589591 steps=  484 RMS= 0.89519E-03 Markov E=    -407.3237350     t=   355112.4
Qu      89612 E=     -381.7638536582 steps=  804 RMS= 0.98154E-03 Markov E=    -407.3237590     t=   355115.8
Qu      89613 E=     -407.3766533542 steps=  713 RMS= 0.99967E-03 Markov E=    -407.3237590     t=   355118.6
Qu      89614 E=     -407.3237597218 steps=  441 RMS= 0.92501E-03 Markov E=    -407.3766534     t=   355120.0
Qu      89615 E=     -407.3238401569 steps=  578 RMS= 0.88116E-03 Markov E=    -407.3237597     t=   355122.1
Qu      89616 E=     -407.3237013581 steps=  455 RMS= 0.93282E-03 Markov E=    -407.3238402     t=   355123.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89617  did not converge
Qu      89617 E=   612786.8208255459 steps= 7877 RMS= 0.61281E-02 Markov E=    -407.3237014     t=   355166.8
Qu      89618 E=     -409.6759994582 steps=  582 RMS= 0.88523E-03 Markov E=    -407.3237014     t=   355169.0
Qu      89619 E=     -405.4463462452 steps=  759 RMS= 0.87991E-03 Markov E=    -409.6759995     t=   355172.0
Qu      89620 E=     -407.3237583362 steps=  424 RMS= 0.86240E-03 Markov E=    -405.4463462     t=   355173.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89621  did not converge
Qu      89621 E=   557869.3184351258 steps= 6066 RMS= 0.86400E-02 Markov E=    -407.3237583     t=   355206.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89622  did not converge
Qu      89622 E=   418579.6849001190 steps= 5589 RMS= 0.30201E-02 Markov E=    -407.3237583     t=   355237.5
Qu      89623 E=     -412.1029550637 steps=  416 RMS= 0.63507E-03 Markov E=    -407.3237583     t=   355238.7
Qu      89624 E=     -408.1387205659 steps=  590 RMS= 0.91578E-03 Markov E=    -412.1029551     t=   355240.9
Qu      89625 E=     -412.1029354915 steps=  368 RMS= 0.97128E-03 Markov E=    -412.1029551     t=   355242.0
Qu      89626 E=     -408.1446580865 steps=  724 RMS= 0.85483E-03 Markov E=    -412.1029355     t=   355244.8
Qu      89627 E=     -380.9809948913 steps=  692 RMS= 0.88302E-03 Markov E=    -412.1029355     t=   355247.6
Qu      89628 E=     -412.1029289271 steps=  407 RMS= 0.91942E-03 Markov E=    -412.1029355     t=   355248.8
Qu      89629 E=     -407.2522324724 steps=  458 RMS= 0.96029E-03 Markov E=    -412.1029289     t=   355250.4
Qu      89630 E=     -398.4132828627 steps=  472 RMS= 0.95563E-03 Markov E=    -412.1029289     t=   355251.9
Qu      89631 E=     -403.1593347252 steps=  764 RMS= 0.94928E-03 Markov E=    -412.1029289     t=   355255.0
Qu      89632 E=     -400.4799828199 steps=  368 RMS= 0.98256E-03 Markov E=    -412.1029289     t=   355256.1
Qu      89633 E=     -396.9245026421 steps=  720 RMS= 0.96336E-03 Markov E=    -412.1029289     t=   355259.0
Qu      89634 E=     -412.1029420313 steps=  360 RMS= 0.79488E-03 Markov E=    -412.1029289     t=   355260.0
Qu      89635 E=     -408.1387742054 steps=  427 RMS= 0.89019E-03 Markov E=    -412.1029420     t=   355261.4
Qu      89636 E=     -394.2279442451 steps=  761 RMS= 0.88826E-03 Markov E=    -412.1029420     t=   355264.5
Qu      89637 E=     -412.1029240992 steps=  401 RMS= 0.99564E-03 Markov E=    -412.1029420     t=   355265.7
Qu      89638 E=     -412.1030334399 steps=  797 RMS= 0.90755E-03 Markov E=    -412.1029241     t=   355269.0
Qu      89639 E=     -412.1029369503 steps=  245 RMS= 0.78416E-03 Markov E=    -412.1030334     t=   355269.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89640  did not converge
Qu      89640 E=   418576.5620266920 steps= 6046 RMS= 0.87575E-02 Markov E=    -412.1029370     t=   355302.8
Qu      89641 E=     -391.5112210862 steps=  600 RMS= 0.93070E-03 Markov E=    -412.1029370     t=   355305.0
Qu      89642 E=     -394.4099360693 steps= 1085 RMS= 0.97997E-03 Markov E=    -412.1029370     t=   355309.8
Qu      89643 E=     -412.1029519620 steps=  460 RMS= 0.61202E-03 Markov E=    -412.1029370     t=   355311.3
Qu      89644 E=     -408.1378064362 steps=  655 RMS= 0.60294E-03 Markov E=    -412.1029520     t=   355313.8
Qu      89645 E=     -399.5476599320 steps=  637 RMS= 0.93927E-03 Markov E=    -412.1029520     t=   355316.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89646  did not converge
Qu      89646 E=   557863.9463146282 steps= 3548 RMS= 0.95002E-02 Markov E=    -412.1029520     t=   355335.6
Qu      89647 E=     -403.7773960687 steps=  467 RMS= 0.98786E-03 Markov E=    -412.1029520     t=   355337.1
Qu      89648 E=     -408.2923057102 steps=  548 RMS= 0.89853E-03 Markov E=    -412.1029520     t=   355339.1
Qu      89649 E=     -408.1387735801 steps=  484 RMS= 0.78252E-03 Markov E=    -412.1029520     t=   355340.7
Qu      89650 E=     -379.1162129293 steps=  443 RMS= 0.93631E-03 Markov E=    -412.1029520     t=   355342.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      89651 E=     -399.1543290767 steps=  462 RMS= 0.98085E-03 Markov E=    -412.1029520     t=   355343.6
Qu      89652 E=     -391.6842634086 steps=  503 RMS= 0.97892E-03 Markov E=    -412.1029520     t=   355345.3
Qu      89653 E=     -394.2410383645 steps=  658 RMS= 0.73516E-03 Markov E=    -412.1029520     t=   355347.8
Qu      89654 E=     -400.4799812479 steps=  441 RMS= 0.95255E-03 Markov E=    -412.1029520     t=   355349.2
Qu      89655 E=     -399.5071367324 steps=  617 RMS= 0.81272E-03 Markov E=    -412.1029520     t=   355351.5
Qu      89656 E=     -396.0689244402 steps=  450 RMS= 0.94099E-03 Markov E=    -412.1029520     t=   355353.0
Qu      89657 E=     -390.6470749948 steps=  655 RMS= 0.99114E-03 Markov E=    -412.1029520     t=   355355.6
Qu      89658 E=     -389.9016892490 steps=  692 RMS= 0.90342E-03 Markov E=    -412.1029520     t=   355358.3
Qu      89659 E=     -412.1029281327 steps=  310 RMS= 0.85565E-03 Markov E=    -412.1029520     t=   355359.1
Qu      89660 E=     -408.1387756934 steps=  448 RMS= 0.87028E-03 Markov E=    -412.1029281     t=   355360.6
Qu      89661 E=     -407.3237634059 steps=  498 RMS= 0.80936E-03 Markov E=    -412.1029281     t=   355362.2
Qu      89662 E=     -408.1387741336 steps=  494 RMS= 0.96681E-03 Markov E=    -412.1029281     t=   355363.9
Qu      89663 E=     -407.3237673241 steps=  537 RMS= 0.94693E-03 Markov E=    -412.1029281     t=   355365.9
Qu      89664 E=     -399.8348322895 steps=  484 RMS= 0.92327E-03 Markov E=    -412.1029281     t=   355367.5
Qu      89665 E=     -403.0676541137 steps=  527 RMS= 0.84926E-03 Markov E=    -412.1029281     t=   355369.4
Qu      89666 E=     -408.1387722543 steps=  408 RMS= 0.70021E-03 Markov E=    -412.1029281     t=   355370.7
Qu      89667 E=     -395.7644090841 steps=  854 RMS= 0.93116E-03 Markov E=    -412.1029281     t=   355374.2
Qu      89668 E=     -397.1008809425 steps=  680 RMS= 0.94434E-03 Markov E=    -412.1029281     t=   355376.9
Qu      89669 E=     -408.1387563891 steps=  405 RMS= 0.99976E-03 Markov E=    -412.1029281     t=   355378.2
Qu      89670 E=     -386.1516268705 steps=  595 RMS= 0.96345E-03 Markov E=    -408.1387564     t=   355380.4
Qu      89671 E=     -388.9744936849 steps=  872 RMS= 0.67121E-03 Markov E=    -408.1387564     t=   355384.2
Qu      89672 E=     -408.1387766653 steps=  528 RMS= 0.94020E-03 Markov E=    -408.1387564     t=   355386.1
Qu      89673 E=     -408.1382552803 steps=  591 RMS= 0.85842E-03 Markov E=    -408.1387767     t=   355388.2
Qu      89674 E=     -407.3237479751 steps=  630 RMS= 0.94033E-03 Markov E=    -408.1382553     t=   355390.7
Qu      89675 E=     -408.1387715276 steps=  507 RMS= 0.89140E-03 Markov E=    -407.3237480     t=   355392.4
Qu      89676 E=     -396.8814090814 steps=  422 RMS= 0.94795E-03 Markov E=    -408.1387715     t=   355393.8
Qu      89677 E=     -408.1387444884 steps=  427 RMS= 0.95246E-03 Markov E=    -408.1387715     t=   355395.1
Qu      89678 E=     -395.0680184190 steps=  457 RMS= 0.74431E-03 Markov E=    -408.1387445     t=   355396.6
Qu      89679 E=     -408.1387694739 steps=  540 RMS= 0.93363E-03 Markov E=    -408.1387445     t=   355398.6
Qu      89680 E=     -408.0913373843 steps=  684 RMS= 0.91707E-03 Markov E=    -408.1387695     t=   355401.3
Qu      89681 E=     -381.1494966771 steps=  488 RMS= 0.90994E-03 Markov E=    -408.0913374     t=   355402.9
Qu      89682 E=     -393.2321208455 steps=  611 RMS= 0.96583E-03 Markov E=    -408.0913374     t=   355405.3
Qu      89683 E=     -408.1387611941 steps=  346 RMS= 0.60006E-03 Markov E=    -408.0913374     t=   355406.3
Qu      89684 E=     -393.4968516017 steps=  623 RMS= 0.75503E-03 Markov E=    -408.1387612     t=   355408.7
Qu      89685 E=     -398.8312648132 steps=  862 RMS= 0.84930E-03 Markov E=    -408.1387612     t=   355412.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89686  did not converge
Qu      89686 E=     -408.1539116846 steps=  997 RMS= 0.10442     Markov E=    -408.1387612     t=   355417.0
Qu      89687 E=     -408.1387742689 steps=  500 RMS= 0.99191E-03 Markov E=    -408.1539117     t=   355418.7
Qu      89688 E=     -408.1387604642 steps=  492 RMS= 0.75317E-03 Markov E=    -408.1387743     t=   355420.4
Qu      89689 E=     -401.9686394850 steps=  400 RMS= 0.89070E-03 Markov E=    -408.1387605     t=   355421.7
Qu      89690 E=     -408.1387625959 steps=  393 RMS= 0.89019E-03 Markov E=    -408.1387605     t=   355422.9
Qu      89691 E=     -399.5476890014 steps=  774 RMS= 0.64791E-03 Markov E=    -408.1387626     t=   355426.0
Qu      89692 E=     -408.1387651968 steps=  450 RMS= 0.92509E-03 Markov E=    -408.1387626     t=   355427.5
Qu      89693 E=     -408.1387655778 steps=  388 RMS= 0.82800E-03 Markov E=    -408.1387652     t=   355428.6
Qu      89694 E=     -408.1387537135 steps=  418 RMS= 0.86195E-03 Markov E=    -408.1387656     t=   355429.9
Qu      89695 E=     -408.1387774475 steps=  491 RMS= 0.94157E-03 Markov E=    -408.1387537     t=   355431.6
Qu      89696 E=     2097.7923768229 steps=  865 RMS= 0.97088E-03 Markov E=    -408.1387774     t=   355435.3
Qu      89697 E=     -407.3237348667 steps=  363 RMS= 0.94754E-03 Markov E=    -408.1387774     t=   355436.3
Qu      89698 E=     -388.5627354080 steps=  531 RMS= 0.99476E-03 Markov E=    -407.3237349     t=   355438.2
Qu      89699 E=     -407.3237643430 steps=  500 RMS= 0.98188E-03 Markov E=    -407.3237349     t=   355439.9
Qu      89700 E=     -407.3237576912 steps=  315 RMS= 0.98967E-03 Markov E=    -407.3237643     t=   355440.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      89701 E=     -404.3001665663 steps=  613 RMS= 0.89822E-03 Markov E=    -407.3237577     t=   355443.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89702  did not converge
Qu      89702 E=  1032259.0032352560 steps= 8974 RMS= 0.22162E-01 Markov E=    -407.3237577     t=   355492.4
Qu      89703 E=     -391.1051438978 steps=  771 RMS= 0.90259E-03 Markov E=    -407.3237577     t=   355495.6
Qu      89704 E=     -405.3276547364 steps=  468 RMS= 0.97026E-03 Markov E=    -407.3237577     t=   355497.2
Qu      89705 E=     -407.3237689173 steps=  434 RMS= 0.83616E-03 Markov E=    -407.3237577     t=   355498.5
Qu      89706 E=     -392.4950641722 steps=  510 RMS= 0.91340E-03 Markov E=    -407.3237689     t=   355500.3
Qu      89707 E=     -394.3973354528 steps=  532 RMS= 0.89882E-03 Markov E=    -407.3237689     t=   355502.1
Qu      89708 E=     -403.0596530203 steps=  363 RMS= 0.91504E-03 Markov E=    -407.3237689     t=   355503.3
Qu      89709 E=     2996.3965661926 steps= 1005 RMS= 0.83730E-03 Markov E=    -407.3237689     t=   355507.6
Qu      89710 E=     -407.3237638429 steps=  462 RMS= 0.99991E-03 Markov E=    -407.3237689     t=   355509.1
Qu      89711 E=     -404.2638018281 steps=  452 RMS= 0.95267E-03 Markov E=    -407.3237638     t=   355510.6
Qu      89712 E=     -407.3237613470 steps=  412 RMS= 0.84769E-03 Markov E=    -407.3237638     t=   355511.8
Qu      89713 E=     -407.3237531246 steps=  503 RMS= 0.94477E-03 Markov E=    -407.3237613     t=   355513.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89714  did not converge
Qu      89714 E=   407370.1321324313 steps= 5063 RMS= 0.21963E-02 Markov E=    -407.3237531     t=   355541.2
Qu      89715 E=     2925.9195959183 steps=  588 RMS= 0.87595E-03 Markov E=    -407.3237531     t=   355543.3
Qu      89716 E=     -387.1335092026 steps=  758 RMS= 0.88659E-03 Markov E=    -407.3237531     t=   355546.3
Qu      89717 E=     -407.3237377765 steps=  364 RMS= 0.98342E-03 Markov E=    -407.3237531     t=   355547.4
Qu      89718 E=     -404.9602203116 steps=  419 RMS= 0.92257E-03 Markov E=    -407.3237378     t=   355548.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89719  did not converge
Qu      89719 E=   557867.1667846385 steps= 5224 RMS= 0.26083E-02 Markov E=    -407.3237378     t=   355578.0
Qu      89720 E=     -407.4794702433 steps=  561 RMS= 0.98928E-03 Markov E=    -407.3237378     t=   355580.0
Qu      89721 E=     -407.4796633660 steps=  448 RMS= 0.90189E-03 Markov E=    -407.4794702     t=   355581.4
Qu      89722 E=     -407.4796704624 steps=  451 RMS= 0.99940E-03 Markov E=    -407.4796634     t=   355582.9
Qu      89723 E=     -407.4798272314 steps=  581 RMS= 0.83166E-03 Markov E=    -407.4796705     t=   355585.0
Qu      89724 E=     -386.2612207684 steps=  982 RMS= 0.93971E-03 Markov E=    -407.4798272     t=   355589.3
Qu      89725 E=     -401.4547288427 steps=  496 RMS= 0.90066E-03 Markov E=    -407.4798272     t=   355591.0
Qu      89726 E=     -407.3237627680 steps=  478 RMS= 0.97574E-03 Markov E=    -407.4798272     t=   355592.6
Qu      89727 E=     -395.3046514291 steps=  888 RMS= 0.92117E-03 Markov E=    -407.3237628     t=   355596.5
Qu      89728 E=     -389.1651703921 steps=  758 RMS= 0.95190E-03 Markov E=    -407.3237628     t=   355599.6
Qu      89729 E=     -397.6649965140 steps=  420 RMS= 0.86913E-03 Markov E=    -407.3237628     t=   355600.9
Qu      89730 E=     -407.3237439032 steps=  318 RMS= 0.98580E-03 Markov E=    -407.3237628     t=   355601.8
Qu      89731 E=     -407.3237419930 steps=  386 RMS= 0.93214E-03 Markov E=    -407.3237439     t=   355602.9
Qu      89732 E=     -401.8817058870 steps=  373 RMS= 0.82430E-03 Markov E=    -407.3237420     t=   355604.0
Qu      89733 E=     -402.4918735412 steps=  357 RMS= 0.89954E-03 Markov E=    -407.3237420     t=   355605.1
WARNING - Quench   89734  did not converge
Qu      89734 E=   919917.5565781803 steps=10000 RMS= 0.19460     Markov E=    -407.3237420     t=   355659.1
Qu      89735 E=     -390.7258549308 steps=  777 RMS= 0.84471E-03 Markov E=    -407.3237420     t=   355662.3
Qu      89736 E=     -401.1840671859 steps=  459 RMS= 0.97858E-03 Markov E=    -407.3237420     t=   355663.8
Qu      89737 E=     -407.3237082736 steps=  439 RMS= 0.99454E-03 Markov E=    -407.3237420     t=   355665.2
Qu      89738 E=     -407.3253640457 steps=  496 RMS= 0.91129E-03 Markov E=    -407.3237083     t=   355666.8
Qu      89739 E=     -396.6753080616 steps=  513 RMS= 0.73419E-03 Markov E=    -407.3253640     t=   355668.6
Qu      89740 E=     -407.3237599764 steps=  377 RMS= 0.91568E-03 Markov E=    -407.3253640     t=   355669.7
Qu      89741 E=     -411.2186215046 steps=  319 RMS= 0.79222E-03 Markov E=    -407.3237600     t=   355670.6
Qu      89742 E=     -411.2186384209 steps=  402 RMS= 0.89301E-03 Markov E=    -411.2186215     t=   355671.8
Qu      89743 E=     -407.3270231856 steps=  619 RMS= 0.85137E-03 Markov E=    -411.2186384     t=   355674.2
Qu      89744 E=     -399.7607424210 steps=  393 RMS= 0.97941E-03 Markov E=    -411.2186384     t=   355675.4
Qu      89745 E=     -407.3237683415 steps=  434 RMS= 0.95406E-03 Markov E=    -411.2186384     t=   355676.7
Qu      89746 E=     -399.7609830999 steps=  601 RMS= 0.93293E-03 Markov E=    -411.2186384     t=   355679.0
Qu      89747 E=     -389.1645204844 steps=  489 RMS= 0.91451E-03 Markov E=    -411.2186384     t=   355680.7
Qu      89748 E=     -408.1413031922 steps=  387 RMS= 0.79525E-03 Markov E=    -411.2186384     t=   355681.8
Qu      89749 E=     -407.3237278063 steps=  397 RMS= 0.97725E-03 Markov E=    -411.2186384     t=   355683.1
Qu      89750 E=     -411.2186385653 steps=  440 RMS= 0.89843E-03 Markov E=    -411.2186384     t=   355684.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      89751 E=     -393.3347868707 steps=  638 RMS= 0.79186E-03 Markov E=    -411.2186386     t=   355686.9
Qu      89752 E=     -392.8406651628 steps=  875 RMS= 0.87446E-03 Markov E=    -411.2186386     t=   355690.6
Qu      89753 E=     -396.4688555870 steps=  561 RMS= 0.99254E-03 Markov E=    -411.2186386     t=   355692.7
Qu      89754 E=     -411.6068855539 steps=  459 RMS= 0.71501E-03 Markov E=    -411.2186386     t=   355694.2
Qu      89755 E=     -411.6068704811 steps=  376 RMS= 0.92292E-03 Markov E=    -411.6068856     t=   355695.3
Qu      89756 E=     -404.1435694469 steps=  448 RMS= 0.93202E-03 Markov E=    -411.6068705     t=   355696.7
Qu      89757 E=     -411.6075381740 steps=  451 RMS= 0.88903E-03 Markov E=    -411.6068705     t=   355698.2
WARNING - Quench   89758  did not converge
Qu      89758 E=  1740581.7708213890 steps=10000 RMS= 0.84816     Markov E=    -411.6075382     t=   355753.3
Qu      89759 E=     -394.6578449491 steps=  817 RMS= 0.89145E-03 Markov E=    -411.6075382     t=   355756.7
Qu      89760 E=     -410.2804696626 steps=  472 RMS= 0.92548E-03 Markov E=    -411.6075382     t=   355758.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89761  did not converge
Qu      89761 E=     -392.2086842356 steps=  992 RMS= 0.32177E-02 Markov E=    -410.2804697     t=   355762.6
Qu      89762 E=     -394.6655282548 steps=  555 RMS= 0.96581E-03 Markov E=    -410.2804697     t=   355764.7
Qu      89763 E=     -399.5476683562 steps=  536 RMS= 0.95749E-03 Markov E=    -410.2804697     t=   355766.6
Qu      89764 E=     -407.4794800289 steps=  557 RMS= 0.94725E-03 Markov E=    -410.2804697     t=   355768.6
Qu      89765 E=     -407.3283538522 steps=  845 RMS= 0.76985E-03 Markov E=    -410.2804697     t=   355772.2
Qu      89766 E=     -390.7559424827 steps=  687 RMS= 0.81868E-03 Markov E=    -410.2804697     t=   355775.0
Qu      89767 E=     -410.2804558411 steps=  336 RMS= 0.81398E-03 Markov E=    -410.2804697     t=   355776.0
Qu      89768 E=     -410.2804567742 steps=  344 RMS= 0.98864E-03 Markov E=    -410.2804558     t=   355776.9
Qu      89769 E=     -404.8229073358 steps=  771 RMS= 0.71694E-03 Markov E=    -410.2804568     t=   355780.0
Qu      89770 E=     -407.3303124028 steps=  462 RMS= 0.93839E-03 Markov E=    -410.2804568     t=   355781.5
Qu      89771 E=     -406.4979722260 steps=  794 RMS= 0.42389E-03 Markov E=    -410.2804568     t=   355784.8
Qu      89772 E=     -410.2804684327 steps=  359 RMS= 0.99843E-03 Markov E=    -410.2804568     t=   355785.9
Qu      89773 E=     -386.7071295315 steps=  549 RMS= 0.92863E-03 Markov E=    -410.2804684     t=   355787.9
Qu      89774 E=     -410.2804721222 steps=  429 RMS= 0.84362E-03 Markov E=    -410.2804684     t=   355789.2
Qu      89775 E=     2100.3710391149 steps=  710 RMS= 0.68705E-03 Markov E=    -410.2804721     t=   355792.1
Qu      89776 E=     -389.7786691015 steps=  628 RMS= 0.83967E-03 Markov E=    -410.2804721     t=   355794.5
Qu      89777 E=     -407.4796614713 steps=  498 RMS= 0.97627E-03 Markov E=    -410.2804721     t=   355796.2
Qu      89778 E=     -407.4978061631 steps=  420 RMS= 0.89347E-03 Markov E=    -410.2804721     t=   355797.6
Qu      89779 E=     -409.1062487633 steps=  513 RMS= 0.77729E-03 Markov E=    -410.2804721     t=   355799.4
Qu      89780 E=     -393.8134544669 steps=  488 RMS= 0.94701E-03 Markov E=    -409.1062488     t=   355801.0
Qu      89781 E=     -409.1071264656 steps=  554 RMS= 0.92640E-03 Markov E=    -409.1062488     t=   355803.0
Qu      89782 E=     -391.7836535520 steps=  478 RMS= 0.96748E-03 Markov E=    -409.1071265     t=   355804.6
Qu      89783 E=     -406.8257987320 steps=  553 RMS= 0.63383E-03 Markov E=    -409.1071265     t=   355806.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89784  did not converge
Qu      89784 E=   417146.4350100341 steps= 6933 RMS= 0.51473E-02 Markov E=    -409.1071265     t=   355845.0
Qu      89785 E=     -402.9031104538 steps=  372 RMS= 0.90109E-03 Markov E=    -409.1071265     t=   355846.1
Qu      89786 E=     -401.8415037730 steps=  463 RMS= 0.83849E-03 Markov E=    -409.1071265     t=   355847.7
Qu      89787 E=     -409.1062115578 steps=  335 RMS= 0.89520E-03 Markov E=    -409.1071265     t=   355848.6
Qu      89788 E=     -403.0461175127 steps=  490 RMS= 0.99657E-03 Markov E=    -409.1062116     t=   355850.3
Qu      89789 E=     -383.3938448980 steps=  585 RMS= 0.93940E-03 Markov E=    -409.1062116     t=   355852.5
Qu      89790 E=     -402.9112768557 steps=  754 RMS= 0.72468E-03 Markov E=    -409.1062116     t=   355855.6
Qu      89791 E=     -390.8351178085 steps=  618 RMS= 0.81585E-03 Markov E=    -409.1062116     t=   355857.9
Qu      89792 E=     -402.9031168086 steps=  451 RMS= 0.90372E-03 Markov E=    -409.1062116     t=   355859.4
Qu      89793 E=     -398.9013109464 steps=  506 RMS= 0.98500E-03 Markov E=    -409.1062116     t=   355861.2
Qu      89794 E=     -401.8061811699 steps=  534 RMS= 0.92088E-03 Markov E=    -409.1062116     t=   355863.2
WARNING - Quench   89795  did not converge
Qu      89795 E=   919924.9415265957 steps=10000 RMS=  1.9042     Markov E=    -409.1062116     t=   355918.5
Qu      89796 E=     -402.9031166641 steps=  467 RMS= 0.90472E-03 Markov E=    -409.1062116     t=   355920.0
Qu      89797 E=     -409.1062484812 steps=  359 RMS= 0.98845E-03 Markov E=    -409.1062116     t=   355921.1
Qu      89798 E=     -393.4689582685 steps=  826 RMS= 0.99144E-03 Markov E=    -409.1062485     t=   355924.5
Qu      89799 E=     -401.8415256770 steps=  398 RMS= 0.93381E-03 Markov E=    -409.1062485     t=   355925.7
Qu      89800 E=     -402.9031116163 steps=  598 RMS= 0.80142E-03 Markov E=    -409.1062485     t=   355927.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench   89801  did not converge
Qu      89801 E=  1068806.0969331170 steps=10000 RMS= 0.69337     Markov E=    -409.1062485     t=   355983.4
Qu      89802 E=     -398.5368104281 steps=  419 RMS= 0.91841E-03 Markov E=    -409.1062485     t=   355984.7
Qu      89803 E=     -403.7390384101 steps=  448 RMS= 0.99187E-03 Markov E=    -409.1062485     t=   355986.2
Qu      89804 E=     -403.0471805374 steps=  728 RMS= 0.95617E-03 Markov E=    -409.1062485     t=   355989.0
Qu      89805 E=     -397.4143908648 steps=  841 RMS= 0.80512E-03 Markov E=    -409.1062485     t=   355992.4
Qu      89806 E=     -381.7256828077 steps=  895 RMS= 0.68405E-03 Markov E=    -409.1062485     t=   355996.2
Qu      89807 E=     -381.4838761769 steps=  594 RMS= 0.89082E-03 Markov E=    -409.1062485     t=   355998.4
Qu      89808 E=     -409.1062174225 steps=  382 RMS= 0.78797E-03 Markov E=    -409.1062485     t=   355999.6
Qu      89809 E=     -402.4429209516 steps=  516 RMS= 0.98330E-03 Markov E=    -409.1062174     t=   356001.4
Qu      89810 E=     -381.8273065469 steps=  711 RMS= 0.79387E-03 Markov E=    -409.1062174     t=   356004.1
Qu      89811 E=     -402.9031026647 steps=  438 RMS= 0.90539E-03 Markov E=    -409.1062174     t=   356005.6
Qu      89812 E=     -390.8649415233 steps=  719 RMS= 0.47335E-03 Markov E=    -409.1062174     t=   356008.5
Qu      89813 E=     -402.9030944393 steps=  410 RMS= 0.93057E-03 Markov E=    -409.1062174     t=   356009.8
Qu      89814 E=     -389.0176966701 steps=  782 RMS= 0.88230E-03 Markov E=    -409.1062174     t=   356012.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89815  did not converge
Qu      89815 E=   407363.5549636978 steps= 5112 RMS= 0.27922E-02 Markov E=    -409.1062174     t=   356041.0
Qu      89816 E=     -406.9279996672 steps=  859 RMS= 0.84832E-03 Markov E=    -409.1062174     t=   356044.8
Qu      89817 E=     -395.2770445092 steps=  471 RMS= 0.90976E-03 Markov E=    -409.1062174     t=   356046.3
Qu      89818 E=     -392.9213868162 steps=  459 RMS= 0.99493E-03 Markov E=    -409.1062174     t=   356047.8
Qu      89819 E=     -390.1417766502 steps=  656 RMS= 0.66750E-03 Markov E=    -409.1062174     t=   356050.4
Qu      89820 E=     -409.1842361601 steps=  908 RMS= 0.83515E-03 Markov E=    -409.1062174     t=   356054.3
Qu      89821 E=     2106.5580380023 steps=  816 RMS= 0.69503E-03 Markov E=    -409.1842362     t=   356057.7
Qu      89822 E=     -399.2282341434 steps=  565 RMS= 0.96758E-03 Markov E=    -409.1842362     t=   356059.8
Qu      89823 E=     -379.1150815153 steps=  505 RMS= 0.98450E-03 Markov E=    -409.1842362     t=   356061.5
Qu      89824 E=     -409.1062386226 steps=  708 RMS= 0.97393E-03 Markov E=    -409.1842362     t=   356064.4
Qu      89825 E=     2096.8471769794 steps=  696 RMS= 0.96901E-03 Markov E=    -409.1062386     t=   356067.2
Qu      89826 E=     -402.9031177825 steps=  537 RMS= 0.88034E-03 Markov E=    -409.1062386     t=   356069.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89827  did not converge
Qu      89827 E=  1454351.6355674010 steps= 7811 RMS= 0.23454E-01 Markov E=    -409.1062386     t=   356112.3
WARNING - Quench   89828  did not converge
Qu      89828 E=  1014870.6921094550 steps=10000 RMS= 0.82280     Markov E=    -409.1062386     t=   356167.2
WARNING - Quench   89829  did not converge
Qu      89829 E=   550040.4236777641 steps=10000 RMS= 0.85129E-01 Markov E=    -409.1062386     t=   356221.7
Qu      89830 E=     -409.1062474898 steps=  512 RMS= 0.98922E-03 Markov E=    -409.1062386     t=   356223.6
Qu      89831 E=     -411.6497274549 steps=  432 RMS= 0.80206E-03 Markov E=    -409.1062475     t=   356225.0
Qu      89832 E=     -401.0471323551 steps=  518 RMS= 0.97891E-03 Markov E=    -411.6497275     t=   356226.8
Qu      89833 E=     -411.6497228947 steps=  324 RMS= 0.91552E-03 Markov E=    -411.6497275     t=   356227.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89834  did not converge
Qu      89834 E=   966942.9837703948 steps= 8863 RMS= 0.10762E-01 Markov E=    -411.6497229     t=   356277.1
Qu      89835 E=     -408.5174350711 steps=  615 RMS= 0.97699E-03 Markov E=    -411.6497229     t=   356279.4
Qu      89836 E=     -411.6497093270 steps=  318 RMS= 0.83830E-03 Markov E=    -411.6497229     t=   356280.3
Qu      89837 E=     -401.2361959283 steps=  655 RMS= 0.97470E-03 Markov E=    -411.6497093     t=   356282.8
Qu      89838 E=     -411.6497378640 steps=  701 RMS= 0.94149E-03 Markov E=    -411.6497093     t=   356285.7
Qu      89839 E=     -381.2816272910 steps=  972 RMS= 0.63843E-03 Markov E=    -411.6497379     t=   356289.9
Qu      89840 E=     -406.8429274465 steps=  623 RMS= 0.95271E-03 Markov E=    -411.6497379     t=   356292.2
Qu      89841 E=     -406.8335789801 steps=  515 RMS= 0.91522E-03 Markov E=    -406.8429274     t=   356294.0
Qu      89842 E=     2084.4226365236 steps=  836 RMS= 0.90413E-03 Markov E=    -406.8335790     t=   356297.6
Qu      89843 E=     -406.8258420888 steps=  311 RMS= 0.95228E-03 Markov E=    -406.8335790     t=   356298.4
Qu      89844 E=     -406.8258438051 steps=  381 RMS= 0.98786E-03 Markov E=    -406.8258421     t=   356299.6
Qu      89845 E=     -399.4355970683 steps=  643 RMS= 0.83365E-03 Markov E=    -406.8258438     t=   356302.0
Qu      89846 E=     -406.8258433303 steps=  448 RMS= 0.92655E-03 Markov E=    -406.8258438     t=   356303.4
Qu      89847 E=     -398.6483421251 steps=  451 RMS= 0.90669E-03 Markov E=    -406.8258433     t=   356304.9
Qu      89848 E=     -393.4151077283 steps=  840 RMS= 0.73159E-03 Markov E=    -406.8258433     t=   356308.5
Qu      89849 E=     -399.3313615722 steps=  894 RMS= 0.61330E-03 Markov E=    -406.8258433     t=   356312.4
Qu      89850 E=     -400.4467022635 steps=  428 RMS= 0.96376E-03 Markov E=    -406.8258433     t=   356313.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      89851 E=     -402.5963570915 steps=  512 RMS= 0.96075E-03 Markov E=    -406.8258433     t=   356315.6
Qu      89852 E=     -406.8258528255 steps=  341 RMS= 0.93992E-03 Markov E=    -406.8258433     t=   356316.6
Qu      89853 E=     -391.0943344968 steps=  594 RMS= 0.91555E-03 Markov E=    -406.8258528     t=   356318.8
Qu      89854 E=     -399.3861745312 steps=  358 RMS= 0.87589E-03 Markov E=    -406.8258528     t=   356319.9
Qu      89855 E=     -406.8333032363 steps=  533 RMS= 0.99766E-03 Markov E=    -406.8258528     t=   356321.7
Qu      89856 E=     -399.3890684092 steps=  469 RMS= 0.94101E-03 Markov E=    -406.8333032     t=   356323.3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89857  did not converge
Qu      89857 E=   407362.6633174621 steps= 4271 RMS= 0.19578E-01 Markov E=    -406.8333032     t=   356346.9
Qu      89858 E=     -402.7726707517 steps= 1074 RMS= 0.65673E-03 Markov E=    -406.8333032     t=   356351.8
Qu      89859 E=     -392.6640794565 steps=  785 RMS= 0.99892E-03 Markov E=    -406.8333032     t=   356355.0
Qu      89860 E=     -411.6497355154 steps=  420 RMS= 0.95633E-03 Markov E=    -406.8333032     t=   356356.4
Qu      89861 E=     -393.9445543060 steps=  586 RMS= 0.98132E-03 Markov E=    -411.6497355     t=   356358.5
Qu      89862 E=     -402.8461324605 steps=  419 RMS= 0.94696E-03 Markov E=    -411.6497355     t=   356359.8
Qu      89863 E=     -411.6497616821 steps=  435 RMS= 0.63677E-03 Markov E=    -411.6497355     t=   356361.2
Qu      89864 E=     -411.6498598790 steps=  443 RMS= 0.90470E-03 Markov E=    -411.6497617     t=   356362.6
Qu      89865 E=     -392.5738986198 steps=  667 RMS= 0.94731E-03 Markov E=    -411.6498599     t=   356365.1
Qu      89866 E=     -411.8598915864 steps=  421 RMS= 0.97311E-03 Markov E=    -411.6498599     t=   356366.4
Qu      89867 E=     -401.5634172926 steps=  477 RMS= 0.87233E-03 Markov E=    -411.8598916     t=   356368.0
Qu      89868 E=     -411.8598783155 steps=  413 RMS= 0.92322E-03 Markov E=    -411.8598916     t=   356369.3
Qu      89869 E=     -402.0541732272 steps=  421 RMS= 0.87427E-03 Markov E=    -411.8598783     t=   356370.6
Qu      89870 E=     -402.0538962989 steps=  484 RMS= 0.88079E-03 Markov E=    -411.8598783     t=   356372.2
Qu      89871 E=     -411.8598861969 steps=  363 RMS= 0.76059E-03 Markov E=    -411.8598783     t=   356373.3
Qu      89872 E=     -385.8410038232 steps=  584 RMS= 0.99062E-03 Markov E=    -411.8598862     t=   356375.5
Qu      89873 E=     -401.9039563910 steps=  586 RMS= 0.99753E-03 Markov E=    -411.8598862     t=   356377.7
Qu      89874 E=     -406.5493872025 steps=  455 RMS= 0.82979E-03 Markov E=    -411.8598862     t=   356379.2
Qu      89875 E=     -408.3643774552 steps=  380 RMS= 0.73978E-03 Markov E=    -406.5493872     t=   356380.3
Qu      89876 E=     -408.3643850136 steps=  423 RMS= 0.93650E-03 Markov E=    -408.3643775     t=   356381.6
Qu      89877 E=     -384.3817681841 steps=  484 RMS= 0.98488E-03 Markov E=    -408.3643850     t=   356383.3
Qu      89878 E=     -402.9100696488 steps=  368 RMS= 0.91286E-03 Markov E=    -408.3643850     t=   356384.4
Qu      89879 E=     -392.7005148921 steps=  508 RMS= 0.74268E-03 Markov E=    -408.3643850     t=   356386.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89880  did not converge
Qu      89880 E=  1014865.1347830040 steps= 7984 RMS= 0.16988E-01 Markov E=    -408.3643850     t=   356429.8
Qu      89881 E=     -405.3109806886 steps=  491 RMS= 0.94459E-03 Markov E=    -408.3643850     t=   356431.5
Qu      89882 E=     -396.0199237593 steps=  720 RMS= 0.84403E-03 Markov E=    -405.3109807     t=   356434.4
Qu      89883 E=     -399.6115762323 steps=  753 RMS= 0.77289E-03 Markov E=    -405.3109807     t=   356437.5
Qu      89884 E=     -387.1798969667 steps=  634 RMS= 0.99634E-03 Markov E=    -405.3109807     t=   356439.9
Qu      89885 E=     -404.4069997517 steps=  623 RMS= 0.94943E-03 Markov E=    -405.3109807     t=   356442.2
Qu      89886 E=     -385.5158130075 steps=  815 RMS= 0.87636E-03 Markov E=    -404.4069998     t=   356445.6
Qu      89887 E=     -404.4069857359 steps=  308 RMS= 0.83313E-03 Markov E=    -404.4069998     t=   356446.5
Qu      89888 E=     -387.8348752941 steps=  836 RMS= 0.93040E-03 Markov E=    -404.4069857     t=   356449.9
Qu      89889 E=     -407.4281773122 steps=  447 RMS= 0.97298E-03 Markov E=    -404.4069857     t=   356451.4
Qu      89890 E=     -407.4281633670 steps=  357 RMS= 0.95496E-03 Markov E=    -407.4281773     t=   356452.4
Qu      89891 E=     -407.4281507916 steps=  366 RMS= 0.89650E-03 Markov E=    -407.4281634     t=   356453.5
Qu      89892 E=     -401.0378405644 steps=  619 RMS= 0.97197E-03 Markov E=    -407.4281508     t=   356455.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89893  did not converge
Qu      89893 E=   407362.6291672797 steps= 3125 RMS= 0.19884E-02 Markov E=    -407.4281508     t=   356473.8
Qu      89894 E=     -407.4281663288 steps=  471 RMS= 0.95030E-03 Markov E=    -407.4281508     t=   356475.3
Qu      89895 E=     -385.0918180649 steps=  756 RMS= 0.82560E-03 Markov E=    -407.4281663     t=   356478.3
Qu      89896 E=     -407.4281549511 steps=  335 RMS= 0.90217E-03 Markov E=    -407.4281663     t=   356479.2
Qu      89897 E=     -386.2414493377 steps=  715 RMS= 0.76645E-03 Markov E=    -407.4281550     t=   356482.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89898  did not converge
Qu      89898 E=   147673.0728612227 steps= 4413 RMS= 0.19026E-02 Markov E=    -407.4281550     t=   356505.8
Qu      89899 E=     -405.4714330694 steps=  434 RMS= 0.88950E-03 Markov E=    -407.4281550     t=   356507.2
Qu      89900 E=     -407.4281534534 steps=  357 RMS= 0.99945E-03 Markov E=    -407.4281550     t=   356508.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      89901 E=     -402.2731722742 steps=  344 RMS= 0.86539E-03 Markov E=    -407.4281535     t=   356509.3
Qu      89902 E=     3275.0830162560 steps=  740 RMS= 0.91069E-03 Markov E=    -407.4281535     t=   356512.3
Qu      89903 E=     -401.4626434840 steps=  774 RMS= 0.93310E-03 Markov E=    -407.4281535     t=   356515.4
Qu      89904 E=     -407.4281597923 steps=  374 RMS= 0.97484E-03 Markov E=    -407.4281535     t=   356516.6
Qu      89905 E=     -407.4281733402 steps=  753 RMS= 0.94594E-03 Markov E=    -407.4281598     t=   356519.7
Qu      89906 E=     -407.4281817594 steps=  427 RMS= 0.92613E-03 Markov E=    -407.4281733     t=   356521.0
Qu      89907 E=     -407.4281760109 steps=  379 RMS= 0.88140E-03 Markov E=    -407.4281818     t=   356522.2
Qu      89908 E=     -407.4281617931 steps=  358 RMS= 0.91509E-03 Markov E=    -407.4281760     t=   356523.2
Qu      89909 E=     -401.9650925705 steps=  512 RMS= 0.93840E-03 Markov E=    -407.4281618     t=   356525.0
Qu      89910 E=     -407.4281541902 steps=  359 RMS= 0.98571E-03 Markov E=    -407.4281618     t=   356526.0
Qu      89911 E=     -410.3210658148 steps=  352 RMS= 0.98735E-03 Markov E=    -407.4281542     t=   356527.0
Qu      89912 E=     -407.5708612006 steps=  688 RMS= 0.62636E-03 Markov E=    -410.3210658     t=   356529.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89913  did not converge
Qu      89913 E=     -377.7507671625 steps=  989 RMS= 0.15992E-01 Markov E=    -410.3210658     t=   356534.4
Qu      89914 E=     -407.2707595272 steps=  530 RMS= 0.97238E-03 Markov E=    -410.3210658     t=   356536.2
Qu      89915 E=     -410.3210373068 steps=  596 RMS= 0.96610E-03 Markov E=    -410.3210658     t=   356538.6
Qu      89916 E=     -396.1626381873 steps=  682 RMS= 0.63700E-03 Markov E=    -410.3210373     t=   356541.3
Qu      89917 E=     -388.5147964094 steps=  777 RMS= 0.99327E-03 Markov E=    -410.3210373     t=   356544.4
Qu      89918 E=     -402.1109481286 steps=  566 RMS= 0.84745E-03 Markov E=    -410.3210373     t=   356546.5
Qu      89919 E=     -410.3210572455 steps=  678 RMS= 0.98796E-03 Markov E=    -410.3210373     t=   356549.2
Qu      89920 E=     -401.1187399066 steps=  356 RMS= 0.93805E-03 Markov E=    -410.3210572     t=   356550.2
Qu      89921 E=     -396.1150846893 steps=  690 RMS= 0.98613E-03 Markov E=    -410.3210572     t=   356552.9
Qu      89922 E=     -402.2218503108 steps=  487 RMS= 0.97890E-03 Markov E=    -410.3210572     t=   356554.5
Qu      89923 E=     -407.4281772177 steps=  623 RMS= 0.99529E-03 Markov E=    -410.3210572     t=   356556.9
Qu      89924 E=     -407.0368946390 steps=  677 RMS= 0.99242E-03 Markov E=    -410.3210572     t=   356559.5
Qu      89925 E=     -402.4431259075 steps=  481 RMS= 0.83849E-03 Markov E=    -410.3210572     t=   356561.2
Qu      89926 E=     -407.1498742038 steps=  872 RMS= 0.74064E-03 Markov E=    -410.3210572     t=   356564.8
Qu      89927 E=     -397.5377650093 steps=  707 RMS= 0.76687E-03 Markov E=    -407.1498742     t=   356567.7
Qu      89928 E=     -402.2731717585 steps=  467 RMS= 0.84984E-03 Markov E=    -407.1498742     t=   356569.3
Qu      89929 E=     -388.3539566980 steps=  899 RMS= 0.99803E-03 Markov E=    -407.1498742     t=   356573.2
Qu      89930 E=     -391.2609760478 steps=  876 RMS= 0.66953E-03 Markov E=    -407.1498742     t=   356577.0
Qu      89931 E=     -398.8446156168 steps=  473 RMS= 0.81564E-03 Markov E=    -407.1498742     t=   356578.6
Qu      89932 E=     -384.7782568079 steps=  787 RMS= 0.80378E-03 Markov E=    -407.1498742     t=   356581.8
Qu      89933 E=     -387.3144516882 steps=  481 RMS= 0.84501E-03 Markov E=    -407.1498742     t=   356583.5
Qu      89934 E=     -407.4281661585 steps=  400 RMS= 0.83299E-03 Markov E=    -407.1498742     t=   356584.7
Qu      89935 E=     -410.3210445885 steps=  390 RMS= 0.99117E-03 Markov E=    -407.4281662     t=   356585.9
Qu      89936 E=     -407.4281799456 steps=  512 RMS= 0.99368E-03 Markov E=    -410.3210446     t=   356587.7
Qu      89937 E=     -389.0486006106 steps= 1145 RMS= 0.68210E-03 Markov E=    -407.4281799     t=   356592.7
Qu      89938 E=     -402.6806909146 steps=  498 RMS= 0.87377E-03 Markov E=    -407.4281799     t=   356594.4
Qu      89939 E=     -386.1628094698 steps=  558 RMS= 0.76782E-03 Markov E=    -407.4281799     t=   356596.4
Qu      89940 E=     -396.3877716649 steps=  424 RMS= 0.94998E-03 Markov E=    -407.4281799     t=   356597.8
Qu      89941 E=     -400.0022648995 steps=  446 RMS= 0.85892E-03 Markov E=    -407.4281799     t=   356599.2
Qu      89942 E=     -378.9606838248 steps=  744 RMS= 0.87199E-03 Markov E=    -407.4281799     t=   356602.1
Qu      89943 E=     -394.5620838308 steps=  711 RMS= 0.74453E-03 Markov E=    -407.4281799     t=   356605.0
Qu      89944 E=     -406.7490749082 steps=  836 RMS= 0.85084E-03 Markov E=    -407.4281799     t=   356608.5
Qu      89945 E=     -404.2363104849 steps=  418 RMS= 0.62524E-03 Markov E=    -407.4281799     t=   356609.8
Qu      89946 E=     -407.4281503970 steps=  392 RMS= 0.94033E-03 Markov E=    -407.4281799     t=   356611.0
Qu      89947 E=     -404.9038507264 steps=  509 RMS= 0.96583E-03 Markov E=    -407.4281504     t=   356612.8
Qu      89948 E=     -407.4281572204 steps=  410 RMS= 0.99860E-03 Markov E=    -407.4281504     t=   356614.1
Qu      89949 E=     -407.2707373526 steps=  464 RMS= 0.93054E-03 Markov E=    -407.4281572     t=   356615.6
Qu      89950 E=     -394.6742898306 steps=  579 RMS= 0.86040E-03 Markov E=    -407.2707374     t=   356617.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      89951 E=     -408.0860487002 steps=  503 RMS= 0.76227E-03 Markov E=    -407.2707374     t=   356619.5
Qu      89952 E=     -394.9385676856 steps=  596 RMS= 0.90480E-03 Markov E=    -408.0860487     t=   356621.8
Qu      89953 E=   147672.8618409719 steps= 4234 RMS= 0.91034E-03 Markov E=    -408.0860487     t=   356644.8
Qu      89954 E=     -393.4785641422 steps=  503 RMS= 0.94712E-03 Markov E=    -408.0860487     t=   356646.5
Qu      89955 E=     -408.0860527600 steps=  428 RMS= 0.83426E-03 Markov E=    -408.0860487     t=   356647.9
Qu      89956 E=     -387.4825414613 steps=  695 RMS= 0.87981E-03 Markov E=    -408.0860528     t=   356650.7
Qu      89957 E=     -412.1340651403 steps=  429 RMS= 0.87419E-03 Markov E=    -408.0860528     t=   356652.1
WARNING - Quench   89958  did not converge
Qu      89958 E=  1644849.4804509390 steps=10000 RMS=  1.0408     Markov E=    -412.1340651     t=   356704.2
Qu      89959 E=     -400.5715879513 steps=  376 RMS= 0.99208E-03 Markov E=    -412.1340651     t=   356705.2
WARNING - Quench   89960  did not converge
Qu      89960 E=  2878734.8065931860 steps=10000 RMS= 0.72315     Markov E=    -412.1340651     t=   356750.2
Qu      89961 E=     -407.7686095569 steps=  466 RMS= 0.62703E-03 Markov E=    -412.1340651     t=   356751.6
Qu      89962 E=     -412.6704886104 steps=  502 RMS= 0.78962E-03 Markov E=    -407.7686096     t=   356753.1
Qu      89963 E=     -407.7685830279 steps=  453 RMS= 0.93713E-03 Markov E=    -412.6704886     t=   356754.4
Qu      89964 E=     -412.6704752784 steps=  333 RMS= 0.73441E-03 Markov E=    -412.6704886     t=   356755.3
Qu      89965 E=     -407.7012444368 steps=  608 RMS= 0.97858E-03 Markov E=    -412.6704753     t=   356757.2
Qu      89966 E=     -402.4793253569 steps=  480 RMS= 0.80589E-03 Markov E=    -412.6704753     t=   356758.7
Qu      89967 E=     -412.6704883610 steps=  650 RMS= 0.81386E-03 Markov E=    -412.6704753     t=   356760.9
Qu      89968 E=     -381.2271928893 steps=  832 RMS= 0.99724E-03 Markov E=    -412.6704884     t=   356763.8
Qu      89969 E=     -388.7124546933 steps=  707 RMS= 0.66597E-03 Markov E=    -412.6704884     t=   356766.2
Qu      89970 E=     -401.2572195932 steps=  658 RMS= 0.89894E-03 Markov E=    -412.6704884     t=   356768.4
Qu      89971 E=     -407.7788994144 steps=  646 RMS= 0.95245E-03 Markov E=    -412.6704884     t=   356770.5
Qu      89972 E=     2967.0460092731 steps=  452 RMS= 0.93869E-03 Markov E=    -412.6704884     t=   356771.8
Qu      89973 E=     -412.6704764972 steps=  345 RMS= 0.97070E-03 Markov E=    -412.6704884     t=   356772.7
Qu      89974 E=     -412.1340457183 steps=  410 RMS= 0.95088E-03 Markov E=    -412.6704765     t=   356773.9
Qu      89975 E=     -408.0860516692 steps=  483 RMS= 0.92351E-03 Markov E=    -412.1340457     t=   356775.3
Qu      89976 E=     2088.8843001463 steps=  688 RMS= 0.92850E-03 Markov E=    -412.1340457     t=   356777.7
Qu      89977 E=     -402.2218519489 steps=  685 RMS= 0.83753E-03 Markov E=    -412.1340457     t=   356780.0
Qu      89978 E=     -403.9183142654 steps=  457 RMS= 0.75208E-03 Markov E=    -412.1340457     t=   356781.4
WARNING - Quench   89979  did not converge
Qu      89979 E=  1644861.8915605100 steps=10000 RMS= 0.16647     Markov E=    -412.1340457     t=   356826.6
Qu      89980 E=     -402.8997500873 steps=  517 RMS= 0.99453E-03 Markov E=    -412.1340457     t=   356828.2
Qu      89981 E=     -408.1740020627 steps=  635 RMS= 0.85958E-03 Markov E=    -412.1340457     t=   356830.4
Qu      89982 E=     -408.0895113276 steps=  496 RMS= 0.94052E-03 Markov E=    -412.1340457     t=   356831.9
Qu      89983 E=     -408.0860486530 steps=  385 RMS= 0.86258E-03 Markov E=    -412.1340457     t=   356832.9
Qu      89984 E=     -412.1340600988 steps=  387 RMS= 0.68107E-03 Markov E=    -412.1340457     t=   356834.0
Qu      89985 E=     -408.0860488311 steps=  431 RMS= 0.81457E-03 Markov E=    -412.1340601     t=   356835.2
Qu      89986 E=     -385.9541331074 steps=  888 RMS= 0.80657E-03 Markov E=    -412.1340601     t=   356838.4
Qu      89987 E=     -412.1340439011 steps=  339 RMS= 0.85054E-03 Markov E=    -412.1340601     t=   356839.3
Qu      89988 E=     -395.7947122376 steps=  620 RMS= 0.92979E-03 Markov E=    -412.1340439     t=   356841.3
Qu      89989 E=     -395.2911187820 steps=  597 RMS= 0.77714E-03 Markov E=    -412.1340439     t=   356843.2
Qu      89990 E=     -401.4857023154 steps=  534 RMS= 0.94633E-03 Markov E=    -412.1340439     t=   356844.9
Qu      89991 E=     -393.6395699805 steps=  928 RMS= 0.86507E-03 Markov E=    -412.1340439     t=   356848.3
Qu      89992 E=     -398.5108868650 steps=  478 RMS= 0.70820E-03 Markov E=    -412.1340439     t=   356849.8
Qu      89993 E=     -412.1524300973 steps=  766 RMS= 0.85130E-03 Markov E=    -412.1340439     t=   356852.4
Qu      89994 E=     -408.1081381437 steps=  770 RMS= 0.94762E-03 Markov E=    -412.1524301     t=   356855.1
Qu      89995 E=     -402.3491100621 steps=  520 RMS= 0.92799E-03 Markov E=    -412.1524301     t=   356856.7
Qu      89996 E=     -412.1340662733 steps=  605 RMS= 0.87869E-03 Markov E=    -412.1524301     t=   356858.7
Qu      89997 E=     -401.7122738803 steps=  536 RMS= 0.79047E-03 Markov E=    -412.1340663     t=   356860.4
Qu      89998 E=     -402.9200395055 steps=  529 RMS= 0.87912E-03 Markov E=    -412.1340663     t=   356862.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   89999  did not converge
Qu      89999 E=     -385.0874262802 steps=  982 RMS= 0.25479E-01 Markov E=    -412.1340663     t=   356865.8
Qu      90000 E=     -403.4478481704 steps=  624 RMS= 0.97178E-03 Markov E=    -412.1340663     t=   356867.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      90001 E=     -412.1340616319 steps=  557 RMS= 0.97528E-03 Markov E=    -412.1340663     t=   356869.7
Qu      90002 E=     -397.7394355079 steps=  467 RMS= 0.80353E-03 Markov E=    -412.1340616     t=   356871.1
Qu      90003 E=     -394.7850387741 steps= 1347 RMS= 0.79181E-03 Markov E=    -412.1340616     t=   356876.3
Qu      90004 E=     -408.0860330833 steps=  674 RMS= 0.89780E-03 Markov E=    -412.1340616     t=   356878.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90005  did not converge
Qu      90005 E=   550035.1886886896 steps= 8098 RMS= 0.37234E-02 Markov E=    -412.1340616     t=   356914.5
Qu      90006 E=     -396.1883124028 steps=  787 RMS= 0.98290E-03 Markov E=    -412.1340616     t=   356917.3
Qu      90007 E=     -412.1340511924 steps=  343 RMS= 0.82217E-03 Markov E=    -412.1340616     t=   356918.2
Qu      90008 E=     -407.1621065983 steps=  787 RMS= 0.98788E-03 Markov E=    -412.1340512     t=   356920.9
Qu      90009 E=     -411.1747316152 steps=  348 RMS= 0.87392E-03 Markov E=    -412.1340512     t=   356921.8
Qu      90010 E=     -411.1747366924 steps=  686 RMS= 0.91039E-03 Markov E=    -411.1747316     t=   356924.1
Qu      90011 E=     -400.7612920586 steps=  728 RMS= 0.96971E-03 Markov E=    -411.1747367     t=   356926.7
Qu      90012 E=     -408.0522876398 steps=  970 RMS= 0.68806E-03 Markov E=    -411.1747367     t=   356930.1
Qu      90013 E=     -411.1747484080 steps=  389 RMS= 0.81375E-03 Markov E=    -411.1747367     t=   356931.1
Qu      90014 E=     -411.1747525289 steps=  465 RMS= 0.96443E-03 Markov E=    -411.1747484     t=   356932.5
Qu      90015 E=     -408.2411384291 steps=  502 RMS= 0.90370E-03 Markov E=    -411.1747525     t=   356934.0
Qu      90016 E=     -407.8322807179 steps=  591 RMS= 0.97091E-03 Markov E=    -411.1747525     t=   356936.0
Qu      90017 E=     -411.1747221013 steps=  400 RMS= 0.89677E-03 Markov E=    -411.1747525     t=   356937.1
Qu      90018 E=     -411.1747334645 steps=  344 RMS= 0.93890E-03 Markov E=    -411.1747221     t=   356938.0
Qu      90019 E=     -400.3016376239 steps=  754 RMS= 0.82132E-03 Markov E=    -411.1747335     t=   356940.6
Qu      90020 E=     -391.3274923145 steps=  630 RMS= 0.94204E-03 Markov E=    -411.1747335     t=   356942.8
Qu      90021 E=     -411.1747364730 steps=  442 RMS= 0.89672E-03 Markov E=    -411.1747335     t=   356944.0
Qu      90022 E=     -382.3091771825 steps=  721 RMS= 0.89964E-03 Markov E=    -411.1747365     t=   356946.5
Qu      90023 E=     -410.6492426721 steps=  546 RMS= 0.98657E-03 Markov E=    -411.1747365     t=   356948.2
Qu      90024 E=     -405.8487025199 steps=  575 RMS= 0.98385E-03 Markov E=    -410.6492427     t=   356950.1
Qu      90025 E=     -410.6493500109 steps=  549 RMS= 0.98865E-03 Markov E=    -410.6492427     t=   356951.8
Qu      90026 E=     -392.9230810955 steps=  727 RMS= 0.74139E-03 Markov E=    -410.6493500     t=   356954.2
Qu      90027 E=     -410.6492607174 steps=  454 RMS= 0.98812E-03 Markov E=    -410.6493500     t=   356955.5
Qu      90028 E=     -406.4818218741 steps=  459 RMS= 0.93467E-03 Markov E=    -410.6492607     t=   356956.8
Qu      90029 E=     -398.2805198394 steps=  789 RMS= 0.96757E-03 Markov E=    -410.6492607     t=   356959.5
Qu      90030 E=     -401.6736653359 steps=  474 RMS= 0.76218E-03 Markov E=    -410.6492607     t=   356960.9
Qu      90031 E=     -410.3505899921 steps=  386 RMS= 0.96147E-03 Markov E=    -410.6492607     t=   356962.0
Qu      90032 E=     -410.3505962693 steps=  330 RMS= 0.79678E-03 Markov E=    -410.3505900     t=   356962.8
Qu      90033 E=     -387.0332421570 steps= 1050 RMS= 0.63001E-03 Markov E=    -410.3505963     t=   356966.6
Qu      90034 E=     -409.8778335614 steps=  481 RMS= 0.87813E-03 Markov E=    -410.3505963     t=   356968.0
Qu      90035 E=     -383.8045971025 steps=  989 RMS= 0.74651E-03 Markov E=    -409.8778336     t=   356971.6
Qu      90036 E=     -410.3505911332 steps=  550 RMS= 0.92891E-03 Markov E=    -409.8778336     t=   356973.4
Qu      90037 E=     -406.5854286992 steps=  534 RMS= 0.75808E-03 Markov E=    -410.3505911     t=   356975.0
Qu      90038 E=     -410.3505910656 steps=  386 RMS= 0.97302E-03 Markov E=    -410.3505911     t=   356976.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90039  did not converge
Qu      90039 E=     -399.3615488045 steps=  985 RMS= 0.13875     Markov E=    -410.3505911     t=   356979.8
Qu      90040 E=     -395.1512426480 steps=  421 RMS= 0.99929E-03 Markov E=    -410.3505911     t=   356980.9
Qu      90041 E=     -405.7906216745 steps=  727 RMS= 0.81702E-03 Markov E=    -410.3505911     t=   356983.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90042  did not converge
Qu      90042 E=      -99.3674180424 steps=  109 RMS=  10125.     Markov E=    -410.3505911     t=   356984.0
TRP   2 in SEG  1 has failed the amide bond check with angle-6.680 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      90043 E=     -398.7277246951 steps=  675 RMS= 0.94550E-03 Markov E=    -410.3505911     t=   356986.3
Qu      90044 E=     -401.0701387636 steps=  461 RMS= 0.87759E-03 Markov E=    -410.3505911     t=   356987.7
Qu      90045 E=     -410.1297091720 steps=  484 RMS= 0.86523E-03 Markov E=    -410.3505911     t=   356989.1
Qu      90046 E=     -396.9600542304 steps=  599 RMS= 0.99165E-03 Markov E=    -410.1297092     t=   356991.0
Qu      90047 E=     -393.2159307095 steps=  906 RMS= 0.90128E-03 Markov E=    -410.1297092     t=   356994.2
Qu      90048 E=     -406.5865269253 steps=  508 RMS= 0.83663E-03 Markov E=    -410.1297092     t=   356995.7
Qu      90049 E=     -386.6536217151 steps=  522 RMS= 0.91464E-03 Markov E=    -410.1297092     t=   356997.4
Qu      90050 E=     -396.9600519413 steps=  385 RMS= 0.97543E-03 Markov E=    -410.1297092     t=   356998.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      90051 E=     -410.1296910868 steps=  339 RMS= 0.95752E-03 Markov E=    -410.1297092     t=   356999.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90052  did not converge
Qu      90052 E=   407360.5248000648 steps= 8137 RMS= 0.34416E-02 Markov E=    -410.1296911     t=   357036.0
Qu      90053 E=     2098.7378389567 steps=  603 RMS= 0.96703E-03 Markov E=    -410.1296911     t=   357037.9
Qu      90054 E=     -406.4836325743 steps=  638 RMS= 0.98320E-03 Markov E=    -410.1296911     t=   357040.0
Qu      90055 E=     -410.6492516442 steps=  470 RMS= 0.97359E-03 Markov E=    -410.1296911     t=   357041.4
Qu      90056 E=     -410.6492587591 steps=  402 RMS= 0.98151E-03 Markov E=    -410.6492516     t=   357042.5
Qu      90057 E=     -394.8330438986 steps=  704 RMS= 0.90650E-03 Markov E=    -410.6492588     t=   357044.9
Qu      90058 E=     -406.4837317090 steps=  565 RMS= 0.93305E-03 Markov E=    -410.6492588     t=   357046.7
Qu      90059 E=     -389.0201490390 steps=  614 RMS= 0.98345E-03 Markov E=    -410.6492588     t=   357048.7
Qu      90060 E=     -399.0723192499 steps=  464 RMS= 0.96411E-03 Markov E=    -410.6492588     t=   357050.0
Qu      90061 E=     -401.3982995384 steps=  568 RMS= 0.91776E-03 Markov E=    -410.6492588     t=   357051.8
Qu      90062 E=     -393.3832191268 steps=  396 RMS= 0.95597E-03 Markov E=    -410.6492588     t=   357052.9
Qu      90063 E=     -410.6492587222 steps=  460 RMS= 0.90209E-03 Markov E=    -410.6492588     t=   357054.2
Qu      90064 E=     -410.6492619617 steps=  565 RMS= 0.69845E-03 Markov E=    -410.6492587     t=   357056.1
Qu      90065 E=     -410.6492562567 steps=  414 RMS= 0.79433E-03 Markov E=    -410.6492620     t=   357057.2
WARNING - Quench   90066  did not converge
Qu      90066 E=   971356.3254169143 steps=10000 RMS= 0.22311     Markov E=    -410.6492563     t=   357100.4
Qu      90067 E=     -410.6492586227 steps=  336 RMS= 0.71995E-03 Markov E=    -410.6492563     t=   357101.3
Qu      90068 E=     -392.5116277878 steps=  523 RMS= 0.93071E-03 Markov E=    -410.6492586     t=   357102.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90069  did not converge
Qu      90069 E=     2097.8008127778 steps=  996 RMS= 0.33794E-01 Markov E=    -410.6492586     t=   357106.5
Qu      90070 E=     -406.4837186296 steps=  477 RMS= 0.87007E-03 Markov E=    -410.6492586     t=   357108.0
Qu      90071 E=     -379.3159642609 steps=  537 RMS= 0.93006E-03 Markov E=    -410.6492586     t=   357109.6
Qu      90072 E=     -401.6296884247 steps=  661 RMS= 0.97422E-03 Markov E=    -410.6492586     t=   357111.8
Qu      90073 E=     -391.9728910117 steps=  602 RMS= 0.98384E-03 Markov E=    -410.6492586     t=   357113.7
Qu      90074 E=     -376.9079185398 steps= 1040 RMS= 0.36649E-03 Markov E=    -410.6492586     t=   357117.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90075  did not converge
Qu      90075 E=  1644851.2259763050 steps= 6862 RMS= 0.58467E-01 Markov E=    -410.6492586     t=   357148.2
Qu      90076 E=     -410.6492499756 steps=  337 RMS= 0.97807E-03 Markov E=    -410.6492586     t=   357149.1
Qu      90077 E=     -395.1165225942 steps=  424 RMS= 0.90157E-03 Markov E=    -410.6492500     t=   357150.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90078  did not converge
Qu      90078 E=   147029.1785965598 steps= 1909 RMS=  1.0866     Markov E=    -410.6492500     t=   357157.8
Qu      90079 E=     -398.1802779458 steps=  615 RMS= 0.57373E-03 Markov E=    -410.6492500     t=   357159.8
Qu      90080 E=     -392.4939573288 steps=  808 RMS= 0.99525E-03 Markov E=    -410.6492500     t=   357162.6
Qu      90081 E=     -402.2085912337 steps=  439 RMS= 0.96169E-03 Markov E=    -410.6492500     t=   357163.8
Qu      90082 E=     -410.6492686551 steps=  645 RMS= 0.84315E-03 Markov E=    -410.6492500     t=   357166.0
Qu      90083 E=     -410.1296839167 steps=  387 RMS= 0.99657E-03 Markov E=    -410.6492687     t=   357167.0
Qu      90084 E=     -398.9597987025 steps=  472 RMS= 0.92029E-03 Markov E=    -410.6492687     t=   357168.4
Qu      90085 E=     -409.9059731124 steps=  331 RMS= 0.91384E-03 Markov E=    -410.6492687     t=   357169.3
Qu      90086 E=     -405.7486435926 steps=  430 RMS= 0.94970E-03 Markov E=    -409.9059731     t=   357170.5
Qu      90087 E=     -409.9060453611 steps=  642 RMS= 0.82018E-03 Markov E=    -409.9059731     t=   357172.6
Qu      90088 E=     -406.9626582303 steps=  753 RMS= 0.74746E-03 Markov E=    -409.9060454     t=   357175.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90089  did not converge
Qu      90089 E=   557881.5087847117 steps= 7061 RMS= 0.69917E-02 Markov E=    -409.9060454     t=   357206.9
Qu      90090 E=     -398.3108976136 steps=  665 RMS= 0.90800E-03 Markov E=    -409.9060454     t=   357209.1
Qu      90091 E=     -409.9059884840 steps=  379 RMS= 0.72663E-03 Markov E=    -409.9060454     t=   357210.2
Qu      90092 E=     -399.2779363348 steps=  706 RMS= 0.89216E-03 Markov E=    -409.9059885     t=   357212.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90093  did not converge
Qu      90093 E=     -395.0605034787 steps=  994 RMS= 0.78541E+06 Markov E=    -409.9059885     t=   357216.1
Qu      90094 E=     -409.9060145011 steps=  566 RMS= 0.85453E-03 Markov E=    -409.9059885     t=   357218.0
Qu      90095 E=     -409.9059965728 steps=  369 RMS= 0.81380E-03 Markov E=    -409.9060145     t=   357219.0
Qu      90096 E=     -395.3474639258 steps=  470 RMS= 0.96504E-03 Markov E=    -409.9059966     t=   357220.3
Qu      90097 E=     -387.7425194141 steps=  753 RMS= 0.66642E-03 Markov E=    -409.9059966     t=   357222.9
Qu      90098 E=     -397.9009714068 steps=  521 RMS= 0.97239E-03 Markov E=    -409.9059966     t=   357224.5
Qu      90099 E=     -393.2544897700 steps=  714 RMS= 0.82798E-03 Markov E=    -409.9059966     t=   357227.0
Qu      90100 E=     -385.8926485858 steps=  848 RMS= 0.76463E-03 Markov E=    -409.9059966     t=   357229.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      90101 E=     -393.7433541464 steps=  510 RMS= 0.98129E-03 Markov E=    -409.9059966     t=   357231.6
Qu      90102 E=     -395.2664902463 steps=  554 RMS= 0.95929E-03 Markov E=    -409.9059966     t=   357233.3
Qu      90103 E=     -393.6046650696 steps=  673 RMS= 0.78370E-03 Markov E=    -409.9059966     t=   357235.5
Qu      90104 E=     2105.1658314573 steps=  695 RMS= 0.84914E-03 Markov E=    -409.9059966     t=   357237.9
Qu      90105 E=     -409.9059943784 steps=  405 RMS= 0.72244E-03 Markov E=    -409.9059966     t=   357239.0
Qu      90106 E=     -392.1756596835 steps=  896 RMS= 0.92824E-03 Markov E=    -409.9059944     t=   357242.1
Qu      90107 E=     -409.9059501789 steps=  340 RMS= 0.87296E-03 Markov E=    -409.9059944     t=   357243.0
Qu      90108 E=     -405.7486330204 steps=  380 RMS= 0.94229E-03 Markov E=    -409.9059502     t=   357244.0
Qu      90109 E=     2975.9309771315 steps=  836 RMS= 0.92363E-03 Markov E=    -409.9059502     t=   357247.0
Qu      90110 E=     1573.3010913224 steps=  763 RMS= 0.91732E-03 Markov E=    -409.9059502     t=   357249.6
Qu      90111 E=     -390.9623573627 steps=  719 RMS= 0.44660E-03 Markov E=    -409.9059502     t=   357252.0
Qu      90112 E=     -409.9060106510 steps=  372 RMS= 0.76347E-03 Markov E=    -409.9059502     t=   357253.0
Qu      90113 E=     -392.0024836378 steps=  708 RMS= 0.88706E-03 Markov E=    -409.9060107     t=   357255.4
Qu      90114 E=     -409.9060194304 steps=  828 RMS= 0.73302E-03 Markov E=    -409.9060107     t=   357258.4
Qu      90115 E=     -386.1450745182 steps=  513 RMS= 0.96638E-03 Markov E=    -409.9060194     t=   357260.0
Qu      90116 E=     -409.9060020125 steps=  664 RMS= 0.92935E-03 Markov E=    -409.9060194     t=   357262.2
Qu      90117 E=     -403.7335788070 steps=  447 RMS= 0.86668E-03 Markov E=    -409.9060020     t=   357263.5
Qu      90118 E=     -384.0416762702 steps=  623 RMS= 0.76938E-03 Markov E=    -409.9060020     t=   357265.5
Qu      90119 E=     -388.3690945546 steps=  556 RMS= 0.86308E-03 Markov E=    -409.9060020     t=   357267.2
Qu      90120 E=     -391.7546197028 steps=  966 RMS= 0.93860E-03 Markov E=    -409.9060020     t=   357270.5
Qu      90121 E=     -396.6431932546 steps=  460 RMS= 0.92023E-03 Markov E=    -409.9060020     t=   357271.9
Qu      90122 E=     -409.9059725376 steps=  320 RMS= 0.97466E-03 Markov E=    -409.9060020     t=   357272.7
Qu      90123 E=     -405.7786989286 steps=  644 RMS= 0.95980E-03 Markov E=    -409.9059725     t=   357274.8
Qu      90124 E=     -402.1898075515 steps=  400 RMS= 0.81575E-03 Markov E=    -409.9059725     t=   357275.9
Qu      90125 E=     -395.0989661136 steps=  717 RMS= 0.99728E-03 Markov E=    -409.9059725     t=   357278.3
Qu      90126 E=     -379.7345929225 steps=  717 RMS= 0.82719E-03 Markov E=    -409.9059725     t=   357280.6
Qu      90127 E=     -405.0011980787 steps=  714 RMS= 0.89547E-03 Markov E=    -409.9059725     t=   357283.0
Qu      90128 E=     -398.6085831314 steps=  763 RMS= 0.89234E-03 Markov E=    -409.9059725     t=   357285.6
Qu      90129 E=     -409.9060016341 steps=  485 RMS= 0.94836E-03 Markov E=    -409.9059725     t=   357287.1
Qu      90130 E=     -396.1856569013 steps=  588 RMS= 0.93701E-03 Markov E=    -409.9060016     t=   357289.0
Qu      90131 E=     -398.1166785215 steps=  789 RMS= 0.80258E-03 Markov E=    -409.9060016     t=   357291.7
Qu      90132 E=     -409.9059935471 steps=  451 RMS= 0.84663E-03 Markov E=    -409.9060016     t=   357293.1
Qu      90133 E=     -409.7447656830 steps=  398 RMS= 0.76287E-03 Markov E=    -409.9059935     t=   357294.2
Qu      90134 E=     -390.1610827761 steps=  705 RMS= 0.87630E-03 Markov E=    -409.7447657     t=   357296.5
Qu      90135 E=     -388.1094204938 steps=  755 RMS= 0.99894E-03 Markov E=    -409.7447657     t=   357299.0
Qu      90136 E=     -410.1296867345 steps=  381 RMS= 0.62889E-03 Markov E=    -409.7447657     t=   357300.0
Qu      90137 E=     -410.1296824173 steps=  359 RMS= 0.85196E-03 Markov E=    -410.1296867     t=   357301.0
Qu      90138 E=     -406.2203125466 steps=  724 RMS= 0.93329E-03 Markov E=    -410.1296824     t=   357303.4
Qu      90139 E=     -406.5854694091 steps=  714 RMS= 0.71123E-03 Markov E=    -410.1296824     t=   357305.8
Qu      90140 E=     -393.7351726540 steps=  732 RMS= 0.81513E-03 Markov E=    -410.1296824     t=   357308.3
Qu      90141 E=     -396.2261577894 steps=  754 RMS= 0.65504E-03 Markov E=    -410.1296824     t=   357310.9
Qu      90142 E=     -405.7917710942 steps=  828 RMS= 0.79149E-03 Markov E=    -410.1296824     t=   357313.8
Qu      90143 E=     -405.7699715239 steps=  794 RMS= 0.91075E-03 Markov E=    -410.1296824     t=   357316.6
Qu      90144 E=     -405.4648879721 steps=  506 RMS= 0.78106E-03 Markov E=    -410.1296824     t=   357318.1
Qu      90145 E=     -383.2393306682 steps=  833 RMS= 0.83818E-03 Markov E=    -410.1296824     t=   357321.0
Qu      90146 E=     -406.5854247037 steps=  742 RMS= 0.70178E-03 Markov E=    -410.1296824     t=   357323.5
Qu      90147 E=     -397.6205769782 steps=  466 RMS= 0.69221E-03 Markov E=    -410.1296824     t=   357324.9
Qu      90148 E=     -406.5900372861 steps=  770 RMS= 0.82701E-03 Markov E=    -410.1296824     t=   357327.5
Qu      90149 E=     -406.5893734504 steps=  922 RMS= 0.84455E-03 Markov E=    -410.1296824     t=   357330.8
Qu      90150 E=     -406.5854257725 steps=  814 RMS= 0.96828E-03 Markov E=    -410.1296824     t=   357333.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      90151 E=     -406.5854354082 steps=  551 RMS= 0.99938E-03 Markov E=    -410.1296824     t=   357335.4
Qu      90152 E=     -405.8034617549 steps=  538 RMS= 0.80387E-03 Markov E=    -410.1296824     t=   357337.0
Qu      90153 E=     -410.1297025631 steps=  368 RMS= 0.90117E-03 Markov E=    -410.1296824     t=   357338.0
Qu      90154 E=     -406.5900722442 steps=  710 RMS= 0.85376E-03 Markov E=    -410.1297026     t=   357340.4
Qu      90155 E=     -406.5883195182 steps=  701 RMS= 0.97582E-03 Markov E=    -410.1297026     t=   357342.8
Qu      90156 E=     -406.5865178325 steps=  628 RMS= 0.98167E-03 Markov E=    -410.1297026     t=   357344.9
WARNING - Quench   90157  did not converge
Qu      90157 E=  1740572.9188044110 steps=10000 RMS=  10.545     Markov E=    -406.5865178     t=   357389.6
Qu      90158 E=     -406.5854177137 steps=  510 RMS= 0.96898E-03 Markov E=    -406.5865178     t=   357391.2
Qu      90159 E=     -405.6143629421 steps=  613 RMS= 0.83488E-03 Markov E=    -406.5854177     t=   357393.2
Qu      90160 E=     -404.6962167780 steps=  411 RMS= 0.89655E-03 Markov E=    -406.5854177     t=   357394.4
Qu      90161 E=     -405.7943223100 steps=  798 RMS= 0.91245E-03 Markov E=    -406.5854177     t=   357397.2
Qu      90162 E=     -397.5379620604 steps=  693 RMS= 0.91458E-03 Markov E=    -406.5854177     t=   357399.5
Qu      90163 E=     -406.5854280900 steps=  613 RMS= 0.93105E-03 Markov E=    -406.5854177     t=   357401.5
Qu      90164 E=     -406.5858159995 steps=  494 RMS= 0.99332E-03 Markov E=    -406.5854281     t=   357403.0
Qu      90165 E=     -397.9733981143 steps=  596 RMS= 0.74800E-03 Markov E=    -406.5858160     t=   357404.9
Qu      90166 E=     -406.5854148037 steps=  564 RMS= 0.92776E-03 Markov E=    -406.5858160     t=   357406.7
Qu      90167 E=     -395.9739708221 steps=  680 RMS= 0.57231E-03 Markov E=    -406.5854148     t=   357409.0
Qu      90168 E=     -406.5853751200 steps=  343 RMS= 0.79765E-03 Markov E=    -406.5854148     t=   357409.9
Qu      90169 E=     -406.5854073670 steps=  388 RMS= 0.85560E-03 Markov E=    -406.5853751     t=   357411.0
Qu      90170 E=     -405.8034719209 steps=  574 RMS= 0.79061E-03 Markov E=    -406.5854074     t=   357412.8
Qu      90171 E=     -399.4277999244 steps=  479 RMS= 0.74186E-03 Markov E=    -406.5854074     t=   357414.2
Qu      90172 E=     2085.5449741217 steps=  729 RMS= 0.75570E-03 Markov E=    -406.5854074     t=   357416.7
Qu      90173 E=     -406.5864997664 steps=  500 RMS= 0.96732E-03 Markov E=    -406.5854074     t=   357418.3
Qu      90174 E=     -405.6153685108 steps=  693 RMS= 0.45580E-03 Markov E=    -406.5864998     t=   357420.6
Qu      90175 E=     -401.1822083150 steps=  454 RMS= 0.99075E-03 Markov E=    -406.5864998     t=   357421.9
Qu      90176 E=     -406.5854342317 steps=  601 RMS= 0.92045E-03 Markov E=    -406.5864998     t=   357423.9
Qu      90177 E=     -405.0684037951 steps=  698 RMS= 0.85438E-03 Markov E=    -406.5854342     t=   357426.2
Qu      90178 E=     -406.5854346994 steps=  385 RMS= 0.67037E-03 Markov E=    -406.5854342     t=   357427.3
Qu      90179 E=     -397.1822060521 steps=  572 RMS= 0.71836E-03 Markov E=    -406.5854347     t=   357429.1
Qu      90180 E=     -409.7447679597 steps=  442 RMS= 0.85734E-03 Markov E=    -406.5854347     t=   357430.4
Qu      90181 E=     -405.8034629576 steps=  554 RMS= 0.80906E-03 Markov E=    -409.7447680     t=   357432.1
Qu      90182 E=     -401.5990370968 steps=  467 RMS= 0.96207E-03 Markov E=    -409.7447680     t=   357433.5
Qu      90183 E=     -400.2680761703 steps=  483 RMS= 0.91024E-03 Markov E=    -409.7447680     t=   357434.9
Qu      90184 E=     -402.5089347667 steps=  407 RMS= 0.86503E-03 Markov E=    -409.7447680     t=   357436.0
Qu      90185 E=     -398.5267575358 steps=  631 RMS= 0.91700E-03 Markov E=    -409.7447680     t=   357438.1
Qu      90186 E=     -405.8034654599 steps=  469 RMS= 0.96583E-03 Markov E=    -409.7447680     t=   357439.5
Qu      90187 E=     -405.7485205337 steps=  579 RMS= 0.91820E-03 Markov E=    -409.7447680     t=   357441.4
Qu      90188 E=     -405.8034569807 steps=  671 RMS= 0.95274E-03 Markov E=    -409.7447680     t=   357443.6
Qu      90189 E=     -409.7447628325 steps=  479 RMS= 0.82943E-03 Markov E=    -409.7447680     t=   357445.0
Qu      90190 E=     -404.5235583186 steps=  698 RMS= 0.84362E-03 Markov E=    -409.7447628     t=   357447.3
Qu      90191 E=     -405.0684119622 steps=  636 RMS= 0.91900E-03 Markov E=    -409.7447628     t=   357449.4
Qu      90192 E=     -407.5010452220 steps=  465 RMS= 0.92023E-03 Markov E=    -409.7447628     t=   357450.8
Qu      90193 E=     -401.8120418201 steps=  477 RMS= 0.95939E-03 Markov E=    -409.7447628     t=   357452.2
Qu      90194 E=     -390.6657155002 steps=  633 RMS= 0.94466E-03 Markov E=    -409.7447628     t=   357454.2
Qu      90195 E=     -381.2178744926 steps=  934 RMS= 0.65241E-03 Markov E=    -409.7447628     t=   357457.5
Qu      90196 E=     -390.4903404439 steps=  819 RMS= 0.94384E-03 Markov E=    -409.7447628     t=   357460.4
Qu      90197 E=     -408.0015901937 steps=  382 RMS= 0.96618E-03 Markov E=    -409.7447628     t=   357461.4
Qu      90198 E=     -398.1842760595 steps=  671 RMS= 0.76661E-03 Markov E=    -409.7447628     t=   357463.7
Qu      90199 E=     -405.8034657987 steps=  511 RMS= 0.78270E-03 Markov E=    -409.7447628     t=   357465.3
Qu      90200 E=     -388.8144686747 steps=  643 RMS= 0.88509E-03 Markov E=    -409.7447628     t=   357467.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      90201 E=     -394.5521089925 steps=  767 RMS= 0.66554E-03 Markov E=    -409.7447628     t=   357470.1
Qu      90202 E=     -405.8034500104 steps=  725 RMS= 0.88158E-03 Markov E=    -409.7447628     t=   357472.6
Qu      90203 E=     3285.4296353875 steps=  845 RMS= 0.68370E-03 Markov E=    -409.7447628     t=   357475.6
Qu      90204 E=     -399.0085031587 steps=  647 RMS= 0.66702E-03 Markov E=    -409.7447628     t=   357477.7
Qu      90205 E=     -397.6322386966 steps=  551 RMS= 0.94354E-03 Markov E=    -409.7447628     t=   357479.4
Qu      90206 E=     -405.8031926952 steps=  644 RMS= 0.79631E-03 Markov E=    -409.7447628     t=   357481.6
Qu      90207 E=     -401.9299523135 steps=  433 RMS= 0.85998E-03 Markov E=    -409.7447628     t=   357482.8
Qu      90208 E=     -392.5381128766 steps=  485 RMS= 0.81163E-03 Markov E=    -409.7447628     t=   357484.2
Qu      90209 E=     -405.8034615906 steps=  509 RMS= 0.98942E-03 Markov E=    -409.7447628     t=   357485.8
Qu      90210 E=     -409.7446510918 steps=  370 RMS= 0.97305E-03 Markov E=    -409.7447628     t=   357486.8
Qu      90211 E=     -397.6322096445 steps=  521 RMS= 0.97954E-03 Markov E=    -409.7446511     t=   357488.4
Qu      90212 E=     -409.7447748780 steps=  510 RMS= 0.93939E-03 Markov E=    -409.7446511     t=   357489.9
Qu      90213 E=     -409.9060057957 steps=  487 RMS= 0.89628E-03 Markov E=    -409.7447749     t=   357491.4
Qu      90214 E=     2974.4752050802 steps=  605 RMS= 0.97565E-03 Markov E=    -409.9060058     t=   357493.3
Qu      90215 E=     -379.1880473508 steps=  807 RMS= 0.89670E-03 Markov E=    -409.9060058     t=   357496.2
Qu      90216 E=     -394.2104842285 steps=  432 RMS= 0.68640E-03 Markov E=    -409.9060058     t=   357497.4
Qu      90217 E=     -394.0492257176 steps=  405 RMS= 0.97281E-03 Markov E=    -409.9060058     t=   357498.5
Qu      90218 E=     -409.9059574108 steps=  336 RMS= 0.93864E-03 Markov E=    -409.9060058     t=   357499.4
Qu      90219 E=   407366.4790273021 steps= 8137 RMS= 0.65668E-03 Markov E=    -409.9059574     t=   357535.8
Qu      90220 E=     -405.7486311971 steps=  564 RMS= 0.96400E-03 Markov E=    -409.9059574     t=   357537.6
Qu      90221 E=     -409.9060641700 steps=  647 RMS= 0.76935E-03 Markov E=    -409.9059574     t=   357539.7
Qu      90222 E=     -410.6492496341 steps=  429 RMS= 0.98678E-03 Markov E=    -409.9060642     t=   357540.9
Qu      90223 E=     -394.0989631969 steps=  662 RMS= 0.86622E-03 Markov E=    -410.6492496     t=   357543.1
Qu      90224 E=     -386.5578034633 steps=  879 RMS= 0.91542E-03 Markov E=    -410.6492496     t=   357546.3
Qu      90225 E=     -410.6492529522 steps=  440 RMS= 0.88369E-03 Markov E=    -410.6492496     t=   357547.5
Qu      90226 E=     -410.6492436170 steps=  754 RMS= 0.97168E-03 Markov E=    -410.6492530     t=   357550.2
Qu      90227 E=     -405.7486639052 steps=  492 RMS= 0.77036E-03 Markov E=    -410.6492436     t=   357551.6
Qu      90228 E=     -389.6476894338 steps=  481 RMS= 0.91934E-03 Markov E=    -410.6492436     t=   357553.1
Qu      90229 E=     -406.5853973872 steps=  458 RMS= 0.90537E-03 Markov E=    -410.6492436     t=   357554.4
Qu      90230 E=     -396.8416818421 steps=  652 RMS= 0.93100E-03 Markov E=    -406.5853974     t=   357556.6
Qu      90231 E=     -405.0810740088 steps=  697 RMS= 0.85355E-03 Markov E=    -406.5853974     t=   357559.0
Qu      90232 E=     -405.0684089313 steps=  613 RMS= 0.82461E-03 Markov E=    -405.0810740     t=   357561.0
Qu      90233 E=     -406.9601952407 steps=  503 RMS= 0.94484E-03 Markov E=    -405.0684089     t=   357562.5
Qu      90234 E=     -399.8499495848 steps=  457 RMS= 0.81694E-03 Markov E=    -406.9601952     t=   357563.9
Qu      90235 E=     -409.7447639074 steps=  408 RMS= 0.89966E-03 Markov E=    -406.9601952     t=   357565.0
Qu      90236 E=     -409.7447509668 steps=  431 RMS= 0.93290E-03 Markov E=    -409.7447639     t=   357566.2
Qu      90237 E=     -399.1816557150 steps=  595 RMS= 0.86896E-03 Markov E=    -409.7447510     t=   357568.2
Qu      90238 E=     -410.3505805952 steps=  379 RMS= 0.90155E-03 Markov E=    -409.7447510     t=   357569.2
Qu      90239 E=     -394.6886555763 steps=  879 RMS= 0.85773E-03 Markov E=    -410.3505806     t=   357572.3
Qu      90240 E=     -410.3505994124 steps=  379 RMS= 0.80535E-03 Markov E=    -410.3505806     t=   357573.4
Qu      90241 E=     -410.1296786265 steps=  442 RMS= 0.99360E-03 Markov E=    -410.3505994     t=   357574.6
Qu      90242 E=     -406.5865621463 steps=  546 RMS= 0.78614E-03 Markov E=    -410.1296786     t=   357576.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90243  did not converge
Qu      90243 E=     -399.5824015601 steps=  991 RMS= 0.12221E-01 Markov E=    -410.1296786     t=   357580.1
Qu      90244 E=     -402.8205450785 steps=  404 RMS= 0.98008E-03 Markov E=    -410.1296786     t=   357581.2
Qu      90245 E=     -405.2863194745 steps=  491 RMS= 0.98954E-03 Markov E=    -410.1296786     t=   357582.7
Qu      90246 E=     -406.5854192100 steps=  412 RMS= 0.97322E-03 Markov E=    -410.1296786     t=   357583.8
Qu      90247 E=     -400.1688013626 steps=  423 RMS= 0.95106E-03 Markov E=    -406.5854192     t=   357585.0
Qu      90248 E=     -393.5802535704 steps=  866 RMS= 0.83496E-03 Markov E=    -406.5854192     t=   357588.0
Qu      90249 E=     -406.5854208981 steps=  475 RMS= 0.93598E-03 Markov E=    -406.5854192     t=   357589.4
Qu      90250 E=     -406.5854130326 steps=  426 RMS= 0.90835E-03 Markov E=    -406.5854209     t=   357590.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      90251 E=     -406.5854161261 steps=  537 RMS= 0.88015E-03 Markov E=    -406.5854130     t=   357592.3
WARNING - Quench   90252  did not converge
Qu      90252 E=   971905.1664424287 steps=10000 RMS= 0.16420     Markov E=    -406.5854161     t=   357637.2
Qu      90253 E=     -389.1199361436 steps=  568 RMS= 0.95458E-03 Markov E=    -406.5854161     t=   357638.9
Qu      90254 E=     -406.5854166777 steps=  503 RMS= 0.78338E-03 Markov E=    -406.5854161     t=   357640.4
Qu      90255 E=     -406.5854174602 steps=  373 RMS= 0.90641E-03 Markov E=    -406.5854167     t=   357641.5
Qu      90256 E=     -406.5854080525 steps=  454 RMS= 0.98742E-03 Markov E=    -406.5854175     t=   357642.8
Qu      90257 E=     -406.5854285227 steps=  593 RMS= 0.86860E-03 Markov E=    -406.5854081     t=   357644.7
Qu      90258 E=     -406.5854248587 steps=  554 RMS= 0.77889E-03 Markov E=    -406.5854285     t=   357646.5
Qu      90259 E=     -406.5853843987 steps=  496 RMS= 0.92507E-03 Markov E=    -406.5854249     t=   357648.0
Qu      90260 E=     -406.6604292729 steps=  619 RMS= 0.69783E-03 Markov E=    -406.5853844     t=   357650.0
Qu      90261 E=     -406.5853835617 steps=  419 RMS= 0.87879E-03 Markov E=    -406.6604293     t=   357651.1
Qu      90262 E=     -400.0771140431 steps=  648 RMS= 0.73446E-03 Markov E=    -406.5853836     t=   357653.3
Qu      90263 E=     -409.7863015359 steps=  605 RMS= 0.92541E-03 Markov E=    -406.5853836     t=   357655.3
Qu      90264 E=     -409.7447457271 steps=  415 RMS= 0.99515E-03 Markov E=    -409.7863015     t=   357656.4
Qu      90265 E=     -390.2011089784 steps=  745 RMS= 0.82204E-03 Markov E=    -409.7447457     t=   357658.9
Qu      90266 E=     -409.7447639757 steps=  390 RMS= 0.99291E-03 Markov E=    -409.7447457     t=   357659.9
Qu      90267 E=     -409.7447435207 steps=  378 RMS= 0.90794E-03 Markov E=    -409.7447640     t=   357661.0
Qu      90268 E=     -405.8034408304 steps=  624 RMS= 0.98874E-03 Markov E=    -409.7447435     t=   357663.0
Qu      90269 E=     -388.0587356033 steps=  583 RMS= 0.87648E-03 Markov E=    -409.7447435     t=   357664.9
Qu      90270 E=     -409.7447635890 steps=  486 RMS= 0.92600E-03 Markov E=    -409.7447435     t=   357666.3
Qu      90271 E=     -398.5268004369 steps=  658 RMS= 0.92753E-03 Markov E=    -409.7447636     t=   357668.5
Qu      90272 E=     -398.6762425357 steps=  771 RMS= 0.99272E-03 Markov E=    -409.7447636     t=   357671.2
Qu      90273 E=     -398.5267728907 steps=  492 RMS= 0.74523E-03 Markov E=    -409.7447636     t=   357672.7
Qu      90274 E=     -406.5170197854 steps=  482 RMS= 0.89704E-03 Markov E=    -409.7447636     t=   357674.1
Qu      90275 E=     -409.7447665582 steps=  516 RMS= 0.98684E-03 Markov E=    -409.7447636     t=   357675.7
Qu      90276 E=     -405.0691454576 steps=  695 RMS= 0.96465E-03 Markov E=    -409.7447666     t=   357678.1
Qu      90277 E=     -405.8034740816 steps=  521 RMS= 0.87381E-03 Markov E=    -409.7447666     t=   357679.7
Qu      90278 E=     -406.2526881892 steps=  524 RMS= 0.86885E-03 Markov E=    -409.7447666     t=   357681.3
Qu      90279 E=     -402.4670443773 steps=  444 RMS= 0.69332E-03 Markov E=    -409.7447666     t=   357682.6
Qu      90280 E=     -393.1575328692 steps=  850 RMS= 0.91319E-03 Markov E=    -409.7447666     t=   357685.5
Qu      90281 E=     -405.8034519245 steps=  643 RMS= 0.96837E-03 Markov E=    -409.7447666     t=   357687.6
Qu      90282 E=     -409.7447482060 steps=  416 RMS= 0.94090E-03 Markov E=    -409.7447666     t=   357688.8
Qu      90283 E=     -404.8534140913 steps=  918 RMS= 0.91584E-03 Markov E=    -409.7447482     t=   357692.1
Qu      90284 E=     -390.2416718237 steps=  576 RMS= 0.75362E-03 Markov E=    -409.7447482     t=   357693.9
Qu      90285 E=     -401.3101299252 steps=  716 RMS= 0.89747E-03 Markov E=    -409.7447482     t=   357696.4
Qu      90286 E=   147600.8567502701 steps= 3678 RMS= 0.77574E-03 Markov E=    -409.7447482     t=   357712.4
Qu      90287 E=     -409.7451104386 steps=  729 RMS= 0.83252E-03 Markov E=    -409.7447482     t=   357714.9
Qu      90288 E=     -396.4440899569 steps=  644 RMS= 0.97499E-03 Markov E=    -409.7451104     t=   357717.0
Qu      90289 E=     -405.8036487578 steps=  875 RMS= 0.95912E-03 Markov E=    -409.7451104     t=   357720.1
Qu      90290 E=     -405.8034584363 steps=  637 RMS= 0.79499E-03 Markov E=    -409.7451104     t=   357722.3
Qu      90291 E=     -409.7447690303 steps=  645 RMS= 0.89108E-03 Markov E=    -409.7451104     t=   357724.4
Qu      90292 E=     -391.7507428805 steps=  684 RMS= 0.88591E-03 Markov E=    -409.7447690     t=   357726.7
Qu      90293 E=     -405.8223342456 steps=  650 RMS= 0.93784E-03 Markov E=    -409.7447690     t=   357728.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90294  did not converge
Qu      90294 E=  1027853.8328992960 steps= 9505 RMS= 0.31617E-01 Markov E=    -405.8223342     t=   357772.8
Qu      90295 E=     -409.7451043934 steps=  484 RMS= 0.93326E-03 Markov E=    -405.8223342     t=   357774.2
Qu      90296 E=     -401.0101495688 steps=  429 RMS= 0.92846E-03 Markov E=    -409.7451044     t=   357775.5
Qu      90297 E=     -405.7486486648 steps=  437 RMS= 0.97710E-03 Markov E=    -409.7451044     t=   357776.7
Qu      90298 E=     2086.2560542495 steps=  538 RMS= 0.83300E-03 Markov E=    -409.7451044     t=   357778.4
Qu      90299 E=     -395.6026810091 steps=  851 RMS= 0.77681E-03 Markov E=    -409.7451044     t=   357781.5
Qu      90300 E=     -402.8975598670 steps=  548 RMS= 0.98785E-03 Markov E=    -409.7451044     t=   357783.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      90301 E=     -409.7447663630 steps=  449 RMS= 0.99521E-03 Markov E=    -409.7451044     t=   357784.6
Qu      90302 E=     -400.1686123267 steps=  591 RMS= 0.98811E-03 Markov E=    -409.7447664     t=   357786.6
Qu      90303 E=     -405.8034739328 steps=  701 RMS= 0.66719E-03 Markov E=    -409.7447664     t=   357789.0
Qu      90304 E=     -405.8034632989 steps=  668 RMS= 0.74736E-03 Markov E=    -409.7447664     t=   357791.3
Qu      90305 E=     -391.7100411086 steps=  694 RMS= 0.95952E-03 Markov E=    -409.7447664     t=   357793.7
Qu      90306 E=     -405.0614403580 steps=  790 RMS= 0.76959E-03 Markov E=    -409.7447664     t=   357796.5
Qu      90307 E=     -399.6290622407 steps=  686 RMS= 0.73963E-03 Markov E=    -409.7447664     t=   357798.9
Qu      90308 E=     -409.7447600679 steps=  370 RMS= 0.84186E-03 Markov E=    -409.7447664     t=   357799.9
Qu      90309 E=   147602.4971386925 steps= 3907 RMS= 0.87625E-03 Markov E=    -409.7447601     t=   357817.3
Qu      90310 E=     -404.8034471322 steps=  513 RMS= 0.95688E-03 Markov E=    -409.7447601     t=   357818.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90311  did not converge
Qu      90311 E=     -390.2009054496 steps=  986 RMS= 0.14468     Markov E=    -409.7447601     t=   357822.8
Qu      90312 E=     -405.8034017676 steps=  628 RMS= 0.98827E-03 Markov E=    -409.7447601     t=   357824.9
Qu      90313 E=     -391.5583307487 steps=  845 RMS= 0.77896E-03 Markov E=    -409.7447601     t=   357827.9
Qu      90314 E=     -397.6321901946 steps=  409 RMS= 0.89349E-03 Markov E=    -409.7447601     t=   357829.1
Qu      90315 E=     -405.8034409023 steps=  600 RMS= 0.85935E-03 Markov E=    -409.7447601     t=   357831.1
Qu      90316 E=     -391.2666551938 steps=  865 RMS= 0.93375E-03 Markov E=    -409.7447601     t=   357834.0
Qu      90317 E=     -393.5607859441 steps=  765 RMS= 0.92809E-03 Markov E=    -409.7447601     t=   357836.7
Qu      90318 E=     -394.0910170368 steps=  560 RMS= 0.98037E-03 Markov E=    -409.7447601     t=   357838.5
Qu      90319 E=     -406.8328443948 steps=  410 RMS= 0.93206E-03 Markov E=    -409.7447601     t=   357839.6
Qu      90320 E=     -405.8051100697 steps=  685 RMS= 0.99092E-03 Markov E=    -409.7447601     t=   357842.0
Qu      90321 E=     -408.0015889717 steps=  388 RMS= 0.91337E-03 Markov E=    -409.7447601     t=   357843.0
Qu      90322 E=     -393.7335844895 steps=  799 RMS= 0.92915E-03 Markov E=    -408.0015890     t=   357845.9
Qu      90323 E=     -379.5291059213 steps=  549 RMS= 0.99412E-03 Markov E=    -408.0015890     t=   357847.5
Qu      90324 E=     -401.3041349718 steps=  363 RMS= 0.92373E-03 Markov E=    -408.0015890     t=   357848.5
Qu      90325 E=     -408.0015939021 steps=  372 RMS= 0.72215E-03 Markov E=    -408.0015890     t=   357849.5
Qu      90326 E=     -397.9462234445 steps=  952 RMS= 0.94942E-03 Markov E=    -408.0015939     t=   357852.8
Qu      90327 E=     -395.3096537636 steps=  944 RMS= 0.78456E-03 Markov E=    -408.0015939     t=   357856.3
Qu      90328 E=     -401.3269951982 steps=  841 RMS= 0.98008E-03 Markov E=    -408.0015939     t=   357859.4
Qu      90329 E=     -408.1017234745 steps=  317 RMS= 0.87822E-03 Markov E=    -408.0015939     t=   357860.2
Qu      90330 E=     -409.7447654757 steps=  650 RMS= 0.82748E-03 Markov E=    -408.1017235     t=   357862.4
Qu      90331 E=     -398.4733946904 steps=  682 RMS= 0.79625E-03 Markov E=    -409.7447655     t=   357864.7
Qu      90332 E=     -401.4334459214 steps=  526 RMS= 0.83537E-03 Markov E=    -409.7447655     t=   357866.4
Qu      90333 E=     -400.6267285734 steps=  667 RMS= 0.91070E-03 Markov E=    -409.7447655     t=   357868.6
Qu      90334 E=     -371.9508329488 steps=  772 RMS= 0.85271E-03 Markov E=    -409.7447655     t=   357871.3
Qu      90335 E=     -409.7447543704 steps=  365 RMS= 0.88108E-03 Markov E=    -409.7447655     t=   357872.3
Qu      90336 E=     -405.8034731652 steps=  598 RMS= 0.87827E-03 Markov E=    -409.7447544     t=   357874.3
Qu      90337 E=     -396.4240948332 steps=  419 RMS= 0.89825E-03 Markov E=    -409.7447544     t=   357875.5
Qu      90338 E=     -406.8328506483 steps=  426 RMS= 0.91918E-03 Markov E=    -409.7447544     t=   357876.7
Qu      90339 E=     -404.8034398313 steps=  553 RMS= 0.98583E-03 Markov E=    -409.7447544     t=   357878.5
Qu      90340 E=     -396.4253090794 steps=  482 RMS= 0.79409E-03 Markov E=    -409.7447544     t=   357879.9
Qu      90341 E=     -392.5854378490 steps=  541 RMS= 0.95723E-03 Markov E=    -409.7447544     t=   357881.6
Qu      90342 E=     -405.8033560354 steps=  746 RMS= 0.85124E-03 Markov E=    -409.7447544     t=   357884.2
Qu      90343 E=     -409.7447349756 steps=  329 RMS= 0.94315E-03 Markov E=    -409.7447544     t=   357885.1
Qu      90344 E=     -388.0739783800 steps=  687 RMS= 0.91660E-03 Markov E=    -409.7447350     t=   357887.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90345  did not converge
Qu      90345 E=     -393.6202193634 steps=  991 RMS= 0.32365E-02 Markov E=    -409.7447350     t=   357891.1
Qu      90346 E=     -384.0656806539 steps=  743 RMS= 0.97790E-03 Markov E=    -409.7447350     t=   357893.6
Qu      90347 E=     -399.6045807922 steps=  494 RMS= 0.86406E-03 Markov E=    -409.7447350     t=   357895.1
Qu      90348 E=     -409.7447478751 steps=  402 RMS= 0.91774E-03 Markov E=    -409.7447350     t=   357896.3
Qu      90349 E=     -405.8034639158 steps=  668 RMS= 0.80365E-03 Markov E=    -409.7447479     t=   357898.5
Qu      90350 E=     -409.7447413752 steps=  360 RMS= 0.96786E-03 Markov E=    -409.7447479     t=   357899.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      90351 E=     -405.8034395780 steps=  550 RMS= 0.87546E-03 Markov E=    -409.7447414     t=   357901.3
Qu      90352 E=     -405.8033804732 steps=  793 RMS= 0.87175E-03 Markov E=    -409.7447414     t=   357904.1
Qu      90353 E=     -405.8034681641 steps=  520 RMS= 0.97905E-03 Markov E=    -409.7447414     t=   357905.7
Qu      90354 E=     -392.3210352533 steps=  699 RMS= 0.91335E-03 Markov E=    -409.7447414     t=   357908.1
Qu      90355 E=     -405.8034561712 steps=  698 RMS= 0.90731E-03 Markov E=    -409.7447414     t=   357910.5
Qu      90356 E=     -405.8034662807 steps=  613 RMS= 0.50564E-03 Markov E=    -409.7447414     t=   357912.6
Qu      90357 E=     -395.7290996695 steps=  565 RMS= 0.87028E-03 Markov E=    -409.7447414     t=   357914.4
Qu      90358 E=     -401.1064028033 steps=  813 RMS= 0.63789E-03 Markov E=    -409.7447414     t=   357917.3
Qu      90359 E=     -401.0002400133 steps=  972 RMS= 0.96856E-03 Markov E=    -409.7447414     t=   357920.7
Qu      90360 E=     -405.8034228055 steps=  728 RMS= 0.84073E-03 Markov E=    -409.7447414     t=   357923.3
Qu      90361 E=   418574.7566522672 steps= 6076 RMS= 0.68649E-03 Markov E=    -409.7447414     t=   357950.8
Qu      90362 E=     -386.5233889218 steps= 1145 RMS= 0.92348E-03 Markov E=    -409.7447414     t=   357954.9
Qu      90363 E=     -409.7447640579 steps=  438 RMS= 0.97093E-03 Markov E=    -409.7447414     t=   357956.2
Qu      90364 E=     -396.9989878106 steps=  465 RMS= 0.70476E-03 Markov E=    -409.7447641     t=   357957.6
Qu      90365 E=     -392.6490061688 steps=  534 RMS= 0.91089E-03 Markov E=    -409.7447641     t=   357959.3
Qu      90366 E=     -405.8034697696 steps=  728 RMS= 0.68032E-03 Markov E=    -409.7447641     t=   357961.8
Qu      90367 E=     -395.3918616426 steps=  636 RMS= 0.82472E-03 Markov E=    -409.7447641     t=   357963.9
Qu      90368 E=     -405.8034574162 steps=  595 RMS= 0.87369E-03 Markov E=    -409.7447641     t=   357965.9
Qu      90369 E=     -405.8034671356 steps=  573 RMS= 0.83399E-03 Markov E=    -409.7447641     t=   357967.8
Qu      90370 E=     -403.3027092911 steps=  438 RMS= 0.93185E-03 Markov E=    -409.7447641     t=   357969.0
Qu      90371 E=     -405.8033986948 steps=  537 RMS= 0.98095E-03 Markov E=    -409.7447641     t=   357970.7
WARNING - Quench   90372  did not converge
Qu      90372 E=   971692.8468334385 steps=10000 RMS= 0.34186E-01 Markov E=    -409.7447641     t=   358015.4
Qu      90373 E=     -405.8033639645 steps=  666 RMS= 0.90954E-03 Markov E=    -409.7447641     t=   358017.7
Qu      90374 E=     -405.8034668099 steps=  562 RMS= 0.82970E-03 Markov E=    -409.7447641     t=   358019.5
Qu      90375 E=     -409.7447658547 steps=  507 RMS= 0.94072E-03 Markov E=    -409.7447641     t=   358021.1
Qu      90376 E=     -393.7335901570 steps= 1082 RMS= 0.83306E-03 Markov E=    -409.7447659     t=   358025.2
Qu      90377 E=     -397.5335593188 steps=  687 RMS= 0.88714E-03 Markov E=    -409.7447659     t=   358027.6
Qu      90378 E=     -395.0077416373 steps=  736 RMS= 0.87780E-03 Markov E=    -409.7447659     t=   358030.2
Qu      90379 E=     -409.7447597202 steps=  420 RMS= 0.89610E-03 Markov E=    -409.7447659     t=   358031.4
Qu      90380 E=     -405.8034653030 steps=  586 RMS= 0.74080E-03 Markov E=    -409.7447597     t=   358033.4
Qu      90381 E=     -409.7447595276 steps=  531 RMS= 0.97403E-03 Markov E=    -409.7447597     t=   358035.0
Qu      90382 E=     -393.5713219131 steps=  791 RMS= 0.78864E-03 Markov E=    -409.7447595     t=   358037.8
Qu      90383 E=     -378.0291351418 steps=  781 RMS= 0.90682E-03 Markov E=    -409.7447595     t=   358040.6
Qu      90384 E=     -405.8223997539 steps=  609 RMS= 0.89483E-03 Markov E=    -409.7447595     t=   358042.6
Qu      90385 E=     -388.3825663285 steps=  492 RMS= 0.88459E-03 Markov E=    -409.7447595     t=   358044.1
Qu      90386 E=     -405.8034538342 steps=  477 RMS= 0.93364E-03 Markov E=    -409.7447595     t=   358045.5
Qu      90387 E=     -409.7447522428 steps=  408 RMS= 0.98882E-03 Markov E=    -409.7447595     t=   358046.7
Qu      90388 E=     -381.8497167403 steps=  859 RMS= 0.73212E-03 Markov E=    -409.7447522     t=   358049.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90389  did not converge
Qu      90389 E=   418579.7324689613 steps= 7885 RMS= 0.73563E-02 Markov E=    -409.7447522     t=   358086.1
Qu      90390 E=     -397.4891853758 steps= 1026 RMS= 0.64364E-03 Markov E=    -409.7447522     t=   358089.9
Qu      90391 E=     -409.7447459677 steps=  387 RMS= 0.93864E-03 Markov E=    -409.7447522     t=   358091.0
Qu      90392 E=     -408.7642779506 steps=  619 RMS= 0.92688E-03 Markov E=    -409.7447460     t=   358093.1
Qu      90393 E=     -409.7447403026 steps=  564 RMS= 0.97137E-03 Markov E=    -409.7447460     t=   358094.9
Qu      90394 E=     -405.8034387732 steps=  473 RMS= 0.94040E-03 Markov E=    -409.7447403     t=   358096.3
Qu      90395 E=     -409.7447484057 steps=  378 RMS= 0.86191E-03 Markov E=    -409.7447403     t=   358097.3
Qu      90396 E=     -397.7191750952 steps=  743 RMS= 0.89680E-03 Markov E=    -409.7447484     t=   358099.9
Qu      90397 E=     -405.0684081997 steps=  648 RMS= 0.80662E-03 Markov E=    -409.7447484     t=   358102.1
Qu      90398 E=     -409.7447620103 steps=  553 RMS= 0.95505E-03 Markov E=    -409.7447484     t=   358103.8
Qu      90399 E=     -405.8034723337 steps=  659 RMS= 0.66775E-03 Markov E=    -409.7447620     t=   358106.1
Qu      90400 E=     -405.8034713484 steps=  515 RMS= 0.93867E-03 Markov E=    -409.7447620     t=   358107.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      90401 E=     -405.8034427569 steps=  710 RMS= 0.71738E-03 Markov E=    -409.7447620     t=   358110.3
Qu      90402 E=     -409.9059986036 steps=  437 RMS= 0.84162E-03 Markov E=    -409.7447620     t=   358111.6
Qu      90403 E=     -409.9060106014 steps=  659 RMS= 0.94548E-03 Markov E=    -409.9059986     t=   358113.8
Qu      90404 E=     -409.9059836104 steps=  384 RMS= 0.97111E-03 Markov E=    -409.9060106     t=   358114.9
Qu      90405 E=     -395.4289678663 steps=  467 RMS= 0.89062E-03 Markov E=    -409.9059836     t=   358116.3
Qu      90406 E=     -409.9059636654 steps=  351 RMS= 0.95062E-03 Markov E=    -409.9059836     t=   358117.2
Qu      90407 E=     -401.4464501507 steps=  537 RMS= 0.92801E-03 Markov E=    -409.9059637     t=   358118.9
Qu      90408 E=     -405.7562795593 steps=  691 RMS= 0.77396E-03 Markov E=    -409.9059637     t=   358121.3
Qu      90409 E=     -409.9060052452 steps=  426 RMS= 0.72546E-03 Markov E=    -409.9059637     t=   358122.5
Qu      90410 E=     -401.2316847723 steps=  531 RMS= 0.85090E-03 Markov E=    -409.9060052     t=   358124.2
Qu      90411 E=     -409.9059915253 steps=  442 RMS= 0.94040E-03 Markov E=    -409.9060052     t=   358125.5
Qu      90412 E=     -405.7486619821 steps=  531 RMS= 0.99890E-03 Markov E=    -409.9059915     t=   358127.2
Qu      90413 E=     -405.7486565049 steps=  515 RMS= 0.99838E-03 Markov E=    -409.9059915     t=   358128.8
Qu      90414 E=     -391.9735017721 steps=  825 RMS= 0.96180E-03 Markov E=    -409.9059915     t=   358131.7
Qu      90415 E=     -405.7561480731 steps=  518 RMS= 0.80222E-03 Markov E=    -409.9059915     t=   358133.3
Qu      90416 E=     -405.7486529874 steps=  361 RMS= 0.97476E-03 Markov E=    -405.7561481     t=   358134.3
Qu      90417 E=     2094.0707555470 steps=  831 RMS= 0.92707E-03 Markov E=    -405.7486530     t=   358137.2
Qu      90418 E=     -405.7492176087 steps=  547 RMS= 0.88256E-03 Markov E=    -405.7486530     t=   358139.0
Qu      90419 E=     -384.8072520995 steps=  730 RMS= 0.89584E-03 Markov E=    -405.7492176     t=   358141.4
Qu      90420 E=     -405.0537393294 steps=  684 RMS= 0.84342E-03 Markov E=    -405.7492176     t=   358143.7
Qu      90421 E=     -405.0875742503 steps=  349 RMS= 0.98580E-03 Markov E=    -405.0537393     t=   358144.6
Qu      90422 E=     -369.1801973300 steps=  846 RMS= 0.52902E-03 Markov E=    -405.0875743     t=   358147.7
Qu      90423 E=     -405.0940184446 steps=  436 RMS= 0.87999E-03 Markov E=    -405.0875743     t=   358148.9
Qu      90424 E=     2094.2430376358 steps=  653 RMS= 0.95901E-03 Markov E=    -405.0940184     t=   358151.1
Qu      90425 E=     -409.2488875610 steps=  476 RMS= 0.96166E-03 Markov E=    -405.0940184     t=   358152.5
Qu      90426 E=     -391.6340098504 steps=  420 RMS= 0.96599E-03 Markov E=    -409.2488876     t=   358153.7
Qu      90427 E=     -405.0875953983 steps=  503 RMS= 0.85170E-03 Markov E=    -409.2488876     t=   358155.2
Qu      90428 E=     -396.8748415661 steps=  388 RMS= 0.90278E-03 Markov E=    -409.2488876     t=   358156.3
Qu      90429 E=     -409.2488811668 steps=  458 RMS= 0.91232E-03 Markov E=    -409.2488876     t=   358157.7
Qu      90430 E=     -396.8748469124 steps=  380 RMS= 0.89971E-03 Markov E=    -409.2488812     t=   358158.7
Qu      90431 E=     -405.0875859247 steps=  597 RMS= 0.99767E-03 Markov E=    -409.2488812     t=   358160.7
Qu      90432 E=     2104.9961117318 steps=  893 RMS= 0.68880E-03 Markov E=    -409.2488812     t=   358163.9
Qu      90433 E=     -389.3074124085 steps=  596 RMS= 0.89100E-03 Markov E=    -409.2488812     t=   358165.9
Qu      90434 E=     -405.0919193497 steps=  719 RMS= 0.98771E-03 Markov E=    -409.2488812     t=   358168.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90435  did not converge
Qu      90435 E=   418581.2335467334 steps= 6977 RMS= 0.29291E-02 Markov E=    -409.2488812     t=   358200.5
Qu      90436 E=     -409.2950029800 steps=  506 RMS= 0.93552E-03 Markov E=    -409.2488812     t=   358202.1
Qu      90437 E=     -398.4589122606 steps=  620 RMS= 0.88876E-03 Markov E=    -409.2950030     t=   358204.1
Qu      90438 E=     -397.9478105909 steps=  825 RMS= 0.61639E-03 Markov E=    -409.2950030     t=   358207.1
Qu      90439 E=     -405.0806318391 steps=  765 RMS= 0.97718E-03 Markov E=    -409.2950030     t=   358209.8
Qu      90440 E=     -396.9208052292 steps=  492 RMS= 0.96459E-03 Markov E=    -409.2950030     t=   358211.3
Qu      90441 E=     -405.0684056368 steps=  518 RMS= 0.99924E-03 Markov E=    -409.2950030     t=   358212.9
Qu      90442 E=     -405.0683888726 steps=  444 RMS= 0.93594E-03 Markov E=    -409.2950030     t=   358214.2
Qu      90443 E=     -409.2950254035 steps=  354 RMS= 0.93897E-03 Markov E=    -409.2950030     t=   358215.1
Qu      90444 E=     -398.8575656191 steps=  623 RMS= 0.66345E-03 Markov E=    -409.2950254     t=   358217.2
Qu      90445 E=     -396.6630172070 steps=  608 RMS= 0.67990E-03 Markov E=    -409.2950254     t=   358219.2
Qu      90446 E=     -396.1860902310 steps=  420 RMS= 0.91921E-03 Markov E=    -409.2950254     t=   358220.4
Qu      90447 E=     -405.0683222186 steps=  575 RMS= 0.85598E-03 Markov E=    -409.2950254     t=   358222.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90448  did not converge
Qu      90448 E=     3689.7195105205 steps=  119 RMS=  35.030     Markov E=    -409.2950254     t=   358223.4
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle13.841 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      90449 E=     -405.4431900345 steps=  752 RMS= 0.83183E-03 Markov E=    -409.2950254     t=   358226.0
Qu      90450 E=     3273.5078402858 steps=  759 RMS= 0.82258E-03 Markov E=    -409.2950254     t=   358228.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      90451 E=     -401.5959095175 steps=  335 RMS= 0.71366E-03 Markov E=    -409.2950254     t=   358229.6
Qu      90452 E=     -405.0684063109 steps=  502 RMS= 0.87447E-03 Markov E=    -409.2950254     t=   358231.2
Qu      90453 E=     -405.0692076402 steps=  630 RMS= 0.99498E-03 Markov E=    -409.2950254     t=   358233.3
Qu      90454 E=     -405.0684048196 steps=  592 RMS= 0.85598E-03 Markov E=    -409.2950254     t=   358235.3
Qu      90455 E=     -409.6734229164 steps=  347 RMS= 0.96101E-03 Markov E=    -409.2950254     t=   358236.2
Qu      90456 E=     -409.6734072476 steps=  324 RMS= 0.97881E-03 Markov E=    -409.6734229     t=   358237.0
Qu      90457 E=     -396.0718239638 steps=  508 RMS= 0.99125E-03 Markov E=    -409.6734072     t=   358238.6
Qu      90458 E=     -392.2282433702 steps=  646 RMS= 0.89101E-03 Markov E=    -409.6734072     t=   358240.8
Qu      90459 E=     -405.4404584774 steps=  715 RMS= 0.80184E-03 Markov E=    -409.6734072     t=   358243.3
Qu      90460 E=     -398.2361022808 steps=  414 RMS= 0.90170E-03 Markov E=    -409.6734072     t=   358244.4
Qu      90461 E=     2969.9285491672 steps= 1201 RMS= 0.99584E-03 Markov E=    -409.6734072     t=   358249.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90462  did not converge
Qu      90462 E=  1014864.7406251270 steps= 7701 RMS= 0.10013E-01 Markov E=    -409.6734072     t=   358284.4
Qu      90463 E=   147669.2901724686 steps= 4000 RMS= 0.88168E-03 Markov E=    -409.6734072     t=   358302.0
Qu      90464 E=     -407.1048312059 steps=  616 RMS= 0.99804E-03 Markov E=    -409.6734072     t=   358304.0
Qu      90465 E=     -405.4404675143 steps=  447 RMS= 0.90945E-03 Markov E=    -409.6734072     t=   358305.3
Qu      90466 E=     -405.4432463165 steps=  632 RMS= 0.99748E-03 Markov E=    -409.6734072     t=   358307.4
Qu      90467 E=     -405.4567077291 steps=  707 RMS= 0.85806E-03 Markov E=    -409.6734072     t=   358309.9
Qu      90468 E=   147670.2478593907 steps= 3536 RMS= 0.67778E-03 Markov E=    -409.6734072     t=   358325.6
Qu      90469 E=     -405.4404547499 steps=  494 RMS= 0.74702E-03 Markov E=    -409.6734072     t=   358327.1
Qu      90470 E=     -405.0683664988 steps=  463 RMS= 0.98284E-03 Markov E=    -405.4404547     t=   358328.5
Qu      90471 E=     -399.1713117940 steps=  602 RMS= 0.95565E-03 Markov E=    -405.0683665     t=   358330.4
Qu      90472 E=     -405.0684058787 steps=  575 RMS= 0.83573E-03 Markov E=    -405.0683665     t=   358332.3
Qu      90473 E=     -387.0416846066 steps=  900 RMS= 0.79481E-03 Markov E=    -405.0684059     t=   358335.5
Qu      90474 E=     -405.0683923481 steps=  670 RMS= 0.88148E-03 Markov E=    -405.0684059     t=   358337.9
Qu      90475 E=     -398.2523527399 steps=  490 RMS= 0.95023E-03 Markov E=    -405.0683923     t=   358339.3
Qu      90476 E=     -401.4104002926 steps=  692 RMS= 0.96541E-03 Markov E=    -405.0683923     t=   358341.7
Qu      90477 E=     -402.8019721962 steps=  411 RMS= 0.94804E-03 Markov E=    -401.4104003     t=   358342.9
Qu      90478 E=     -398.1783895489 steps=  498 RMS= 0.93458E-03 Markov E=    -402.8019722     t=   358344.4
Qu      90479 E=     -405.4404734241 steps=  611 RMS= 0.97238E-03 Markov E=    -402.8019722     t=   358346.4
Qu      90480 E=     -391.8676039746 steps=  679 RMS= 0.82632E-03 Markov E=    -405.4404734     t=   358348.7
Qu      90481 E=     -405.4404217607 steps=  465 RMS= 0.98365E-03 Markov E=    -405.4404734     t=   358350.0
Qu      90482 E=     -400.5763191872 steps=  620 RMS= 0.95927E-03 Markov E=    -405.4404218     t=   358352.1
Qu      90483 E=     -398.3636918542 steps=  448 RMS= 0.90491E-03 Markov E=    -400.5763192     t=   358353.4
Qu      90484 E=     -405.4404450096 steps=  537 RMS= 0.89860E-03 Markov E=    -400.5763192     t=   358355.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90485  did not converge
Qu      90485 E=   557871.3958879559 steps= 6707 RMS= 0.11912E-01 Markov E=    -405.4404450     t=   358385.7
Qu      90486 E=     -385.9996840689 steps=  628 RMS= 0.83743E-03 Markov E=    -405.4404450     t=   358387.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90487  did not converge
Qu      90487 E=   557873.4565499397 steps= 7866 RMS= 0.36242E-02 Markov E=    -405.4404450     t=   358424.2
Qu      90488 E=     -401.5529280545 steps=  454 RMS= 0.74464E-03 Markov E=    -405.4404450     t=   358425.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90489  did not converge
Qu      90489 E=   148208.7725434301 steps=  141 RMS=  84.526     Markov E=    -405.4404450     t=   358426.7
LYS  12 in SEG  1 has failed the amide bond check with angle62.830 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      90490 E=     -404.7474378791 steps=  794 RMS= 0.89181E-03 Markov E=    -405.4404450     t=   358429.4
Qu      90491 E=     -402.8019414445 steps=  359 RMS= 0.81725E-03 Markov E=    -404.7474379     t=   358430.4
Qu      90492 E=     -405.4404705529 steps=  513 RMS= 0.89941E-03 Markov E=    -402.8019414     t=   358432.0
Qu      90493 E=     -393.2040145211 steps=  601 RMS= 0.94791E-03 Markov E=    -405.4404706     t=   358434.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90494  did not converge
Qu      90494 E=   563061.5559471736 steps= 5721 RMS= 0.78237E-02 Markov E=    -405.4404706     t=   358460.4
Qu      90495 E=     -402.8019405657 steps=  316 RMS= 0.76519E-03 Markov E=    -405.4404706     t=   358461.2
Qu      90496 E=     -405.4404723073 steps=  490 RMS= 0.94554E-03 Markov E=    -405.4404706     t=   358462.7
Qu      90497 E=     -390.2342479221 steps=  681 RMS= 0.82843E-03 Markov E=    -405.4404723     t=   358465.0
Qu      90498 E=     -402.8019307604 steps=  328 RMS= 0.81141E-03 Markov E=    -405.4404723     t=   358465.9
Qu      90499 E=     -405.4404752476 steps=  386 RMS= 0.92121E-03 Markov E=    -405.4404723     t=   358467.0
Qu      90500 E=     -397.9958807423 steps=  556 RMS= 0.93211E-03 Markov E=    -405.4404752     t=   358468.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      90501 E=     -405.4404707570 steps=  709 RMS= 0.95575E-03 Markov E=    -405.4404752     t=   358471.3
Qu      90502 E=     -405.0685466565 steps=  604 RMS= 0.94215E-03 Markov E=    -405.4404708     t=   358473.3
Qu      90503 E=     -404.3741702475 steps=  509 RMS= 0.75946E-03 Markov E=    -405.0685467     t=   358474.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90504  did not converge
Qu      90504 E=   407366.2719353093 steps= 9832 RMS= 0.31181E-02 Markov E=    -405.0685467     t=   358520.7
Qu      90505 E=     -405.1182635158 steps=  792 RMS= 0.90501E-03 Markov E=    -405.0685467     t=   358523.5
Qu      90506 E=     -402.5521019179 steps=  343 RMS= 0.98416E-03 Markov E=    -405.1182635     t=   358524.4
Qu      90507 E=     -379.3569424362 steps=  824 RMS= 0.57317E-03 Markov E=    -405.1182635     t=   358527.4
Qu      90508 E=     -405.0684076529 steps=  670 RMS= 0.96859E-03 Markov E=    -405.1182635     t=   358529.7
Qu      90509 E=     -405.4404519192 steps=  739 RMS= 0.81195E-03 Markov E=    -405.0684077     t=   358532.3
Qu      90510 E=     -405.4404804844 steps=  476 RMS= 0.92905E-03 Markov E=    -405.4404519     t=   358533.8
Qu      90511 E=     -394.9691630190 steps=  500 RMS= 0.85739E-03 Markov E=    -405.4404805     t=   358535.3
Qu      90512 E=     -405.4404353123 steps=  321 RMS= 0.88883E-03 Markov E=    -405.4404805     t=   358536.1
Qu      90513 E=     -397.1621069959 steps=  752 RMS= 0.96930E-03 Markov E=    -405.4404353     t=   358538.8
Qu      90514 E=     -405.4404799269 steps=  471 RMS= 0.76006E-03 Markov E=    -405.4404353     t=   358540.2
Qu      90515 E=     -405.5426854083 steps=  653 RMS= 0.94528E-03 Markov E=    -405.4404799     t=   358542.4
Qu      90516 E=     -402.8019605166 steps=  314 RMS= 0.64309E-03 Markov E=    -405.5426854     t=   358543.3
Qu      90517 E=     -409.6734324305 steps=  494 RMS= 0.96557E-03 Markov E=    -405.5426854     t=   358544.8
Qu      90518 E=     -409.6733980193 steps=  270 RMS= 0.97571E-03 Markov E=    -409.6734324     t=   358545.5
Qu      90519 E=     -409.6734296627 steps=  517 RMS= 0.93867E-03 Markov E=    -409.6733980     t=   358547.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90520  did not converge
Qu      90520 E=   401907.9573350630 steps= 5689 RMS= 0.35829E-02 Markov E=    -409.6734297     t=   358573.2
Qu      90521 E=     -409.6734207451 steps=  371 RMS= 0.81246E-03 Markov E=    -409.6734297     t=   358574.2
Qu      90522 E=   147669.2187995611 steps= 4152 RMS= 0.79478E-03 Markov E=    -409.6734207     t=   358592.5
Qu      90523 E=     -390.4473090634 steps=  788 RMS= 0.73981E-03 Markov E=    -409.6734207     t=   358595.3
Qu      90524 E=     -405.4407291632 steps=  675 RMS= 0.99768E-03 Markov E=    -409.6734207     t=   358597.6
Qu      90525 E=     -389.0407898785 steps=  994 RMS= 0.76716E-03 Markov E=    -409.6734207     t=   358601.2
Qu      90526 E=     -405.4400992853 steps=  807 RMS= 0.69982E-03 Markov E=    -409.6734207     t=   358604.1
Qu      90527 E=     -409.6734317089 steps=  664 RMS= 0.81029E-03 Markov E=    -409.6734207     t=   358606.3
Qu      90528 E=     -401.0594618564 steps=  583 RMS= 0.89654E-03 Markov E=    -409.6734317     t=   358608.2
Qu      90529 E=     -405.4404746425 steps=  621 RMS= 0.94013E-03 Markov E=    -409.6734317     t=   358610.3
Qu      90530 E=     -409.6734261716 steps=  334 RMS= 0.94949E-03 Markov E=    -409.6734317     t=   358611.2
Qu      90531 E=     -409.6735800069 steps=  515 RMS= 0.95056E-03 Markov E=    -409.6734262     t=   358612.7
Qu      90532 E=     -405.4404605024 steps=  452 RMS= 0.92983E-03 Markov E=    -409.6735800     t=   358614.0
Qu      90533 E=     -388.6150120294 steps=  771 RMS= 0.84020E-03 Markov E=    -409.6735800     t=   358616.6
Qu      90534 E=     -396.0718261076 steps=  486 RMS= 0.94696E-03 Markov E=    -409.6735800     t=   358618.1
Qu      90535 E=     -396.5591003041 steps=  687 RMS= 0.98343E-03 Markov E=    -409.6735800     t=   358620.4
Qu      90536 E=     -397.9293964343 steps=  728 RMS= 0.94970E-03 Markov E=    -409.6735800     t=   358622.9
Qu      90537 E=     -397.5685451968 steps=  399 RMS= 0.95105E-03 Markov E=    -409.6735800     t=   358624.0
Qu      90538 E=     -409.6734295516 steps=  517 RMS= 0.85558E-03 Markov E=    -409.6735800     t=   358625.6
Qu      90539 E=     -405.4404734581 steps=  507 RMS= 0.85959E-03 Markov E=    -409.6734296     t=   358627.2
Qu      90540 E=     -389.4950993781 steps=  528 RMS= 0.89831E-03 Markov E=    -409.6734296     t=   358628.9
Qu      90541 E=     -405.4404768323 steps=  699 RMS= 0.84677E-03 Markov E=    -409.6734296     t=   358631.3
Qu      90542 E=     -378.0730479780 steps=  993 RMS= 0.95204E-03 Markov E=    -409.6734296     t=   358635.1
Qu      90543 E=     -398.2479980426 steps=  414 RMS= 0.87369E-03 Markov E=    -409.6734296     t=   358636.3
Qu      90544 E=     -383.8943493419 steps= 1012 RMS= 0.72555E-03 Markov E=    -409.6734296     t=   358640.1
Qu      90545 E=     -402.1494304977 steps=  381 RMS= 0.95355E-03 Markov E=    -409.6734296     t=   358641.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90546  did not converge
Qu      90546 E=     -392.2431729359 steps=  990 RMS= 0.31038E-02 Markov E=    -409.6734296     t=   358644.9
Qu      90547 E=     -398.5111151433 steps=  576 RMS= 0.80197E-03 Markov E=    -409.6734296     t=   358646.8
Qu      90548 E=     -404.2040822789 steps=  706 RMS= 0.70403E-03 Markov E=    -409.6734296     t=   358649.2
Qu      90549 E=     -396.0372972667 steps=  621 RMS= 0.96560E-03 Markov E=    -404.2040823     t=   358651.3
WARNING - Quench   90550  did not converge
Qu      90550 E=   966969.2153142368 steps=10000 RMS=  1.1977     Markov E=    -404.2040823     t=   358697.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      90551 E=     -404.1982479253 steps=  350 RMS= 0.90873E-03 Markov E=    -404.2040823     t=   358698.3
Qu      90552 E=     -402.0028503489 steps=  619 RMS= 0.61603E-03 Markov E=    -404.1982479     t=   358700.4
Qu      90553 E=     -400.8887364597 steps=  400 RMS= 0.94773E-03 Markov E=    -404.1982479     t=   358701.5
Qu      90554 E=     -390.2397431105 steps=  785 RMS= 0.93409E-03 Markov E=    -404.1982479     t=   358704.3
Qu      90555 E=     -404.2082117664 steps=  609 RMS= 0.85412E-03 Markov E=    -404.1982479     t=   358706.3
Qu      90556 E=     -398.6014594778 steps=  375 RMS= 0.89599E-03 Markov E=    -404.2082118     t=   358707.4
Qu      90557 E=     -395.5385516296 steps=  425 RMS= 0.86922E-03 Markov E=    -404.2082118     t=   358708.6
Qu      90558 E=     -404.2079854117 steps=  475 RMS= 0.99220E-03 Markov E=    -404.2082118     t=   358710.0
Qu      90559 E=     -400.8887722735 steps=  697 RMS= 0.88738E-03 Markov E=    -404.2079854     t=   358712.5
Qu      90560 E=     -400.0973230436 steps=  372 RMS= 0.96782E-03 Markov E=    -404.2079854     t=   358713.6
Qu      90561 E=     -404.1982715357 steps=  583 RMS= 0.92436E-03 Markov E=    -404.2079854     t=   358715.5
Qu      90562 E=     -404.1982630203 steps=  365 RMS= 0.93605E-03 Markov E=    -404.1982715     t=   358716.5
Qu      90563 E=     -403.4718862288 steps=  362 RMS= 0.90961E-03 Markov E=    -404.1982630     t=   358717.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90564  did not converge
Qu      90564 E=   919917.2231620797 steps= 9419 RMS= 0.12981E-01 Markov E=    -403.4718862     t=   358761.0
Qu      90565 E=     -398.6014787787 steps=  426 RMS= 0.98195E-03 Markov E=    -403.4718862     t=   358762.2
Qu      90566 E=     -402.6163517032 steps=  324 RMS= 0.86719E-03 Markov E=    -403.4718862     t=   358763.0
Qu      90567 E=     -403.4718788808 steps=  344 RMS= 0.89474E-03 Markov E=    -403.4718862     t=   358764.0
Qu      90568 E=     3284.8553536584 steps= 1063 RMS= 0.93977E-03 Markov E=    -403.4718789     t=   358767.9
Qu      90569 E=     -403.3322339885 steps=  366 RMS= 0.82109E-03 Markov E=    -403.4718789     t=   358768.9
Qu      90570 E=     -384.8204578107 steps=  586 RMS= 0.85910E-03 Markov E=    -403.3322340     t=   358770.8
Qu      90571 E=     -403.3322251910 steps=  370 RMS= 0.87567E-03 Markov E=    -403.3322340     t=   358771.8
Qu      90572 E=     -402.1861830382 steps=  640 RMS= 0.75409E-03 Markov E=    -403.3322252     t=   358774.0
Qu      90573 E=     -405.4402472139 steps=  592 RMS= 0.95599E-03 Markov E=    -402.1861830     t=   358775.9
Qu      90574 E=     -405.4404729385 steps=  576 RMS= 0.82091E-03 Markov E=    -405.4402472     t=   358777.8
Qu      90575 E=     -405.4639108907 steps=  693 RMS= 0.80815E-03 Markov E=    -405.4404729     t=   358780.2
Qu      90576 E=     -405.5379668473 steps=  667 RMS= 0.97871E-03 Markov E=    -405.4639109     t=   358782.4
Qu      90577 E=     -405.4404475548 steps=  346 RMS= 0.99161E-03 Markov E=    -405.5379668     t=   358783.4
Qu      90578 E=     -392.7316529787 steps=  651 RMS= 0.84122E-03 Markov E=    -405.4404476     t=   358785.5
Qu      90579 E=     -400.3879765197 steps=  568 RMS= 0.96170E-03 Markov E=    -405.4404476     t=   358787.4
Qu      90580 E=     -396.0693591709 steps=  637 RMS= 0.95981E-03 Markov E=    -405.4404476     t=   358789.6
Qu      90581 E=     -396.6656537273 steps=  713 RMS= 0.87001E-03 Markov E=    -405.4404476     t=   358792.1
Qu      90582 E=     -404.2128358165 steps=  597 RMS= 0.90428E-03 Markov E=    -405.4404476     t=   358794.1
Qu      90583 E=     -405.4404294029 steps=  617 RMS= 0.94392E-03 Markov E=    -405.4404476     t=   358796.2
Qu      90584 E=     -405.4442464904 steps=  783 RMS= 0.68371E-03 Markov E=    -405.4404294     t=   358799.0
Qu      90585 E=     -384.7080865316 steps=  746 RMS= 0.85441E-03 Markov E=    -405.4442465     t=   358801.6
Qu      90586 E=     -378.0610460958 steps=  511 RMS= 0.81680E-03 Markov E=    -405.4442465     t=   358803.2
Qu      90587 E=     -393.0372632495 steps=  560 RMS= 0.91459E-03 Markov E=    -405.4442465     t=   358805.0
Qu      90588 E=     -405.4432504428 steps=  582 RMS= 0.96823E-03 Markov E=    -405.4442465     t=   358806.9
Qu      90589 E=     -396.0693938741 steps=  729 RMS= 0.97530E-03 Markov E=    -405.4432504     t=   358809.4
Qu      90590 E=     -406.2843088216 steps=  330 RMS= 0.93669E-03 Markov E=    -405.4432504     t=   358810.3
Qu      90591 E=     -410.4698467454 steps=  375 RMS= 0.92424E-03 Markov E=    -406.2843088     t=   358811.3
Qu      90592 E=     -396.1470362305 steps=  661 RMS= 0.82744E-03 Markov E=    -410.4698467     t=   358813.5
Qu      90593 E=     -410.3204715484 steps=  437 RMS= 0.93120E-03 Markov E=    -410.4698467     t=   358814.8
Qu      90594 E=     -389.9214680177 steps=  762 RMS= 0.93102E-03 Markov E=    -410.3204715     t=   358817.5
Qu      90595 E=     -406.2852777385 steps=  422 RMS= 0.78909E-03 Markov E=    -410.3204715     t=   358818.7
Qu      90596 E=     -400.6827738068 steps=  577 RMS= 0.51317E-03 Markov E=    -410.3204715     t=   358820.6
Qu      90597 E=     -406.2852775247 steps=  529 RMS= 0.92611E-03 Markov E=    -410.3204715     t=   358822.2
Qu      90598 E=     -396.8081497699 steps=  658 RMS= 0.95597E-03 Markov E=    -410.3204715     t=   358824.4
Qu      90599 E=     -389.3334451009 steps=  781 RMS= 0.73656E-03 Markov E=    -410.3204715     t=   358827.2
Qu      90600 E=     -394.2492041819 steps=  514 RMS= 0.89846E-03 Markov E=    -410.3204715     t=   358828.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      90601 E=     -392.4013729976 steps=  790 RMS= 0.85483E-03 Markov E=    -410.3204715     t=   358831.6
Qu      90602 E=     -406.2852648105 steps=  418 RMS= 0.91861E-03 Markov E=    -410.3204715     t=   358832.8
Qu      90603 E=     -406.2852612627 steps=  391 RMS= 0.92127E-03 Markov E=    -410.3204715     t=   358833.9
Qu      90604 E=     -405.4206201928 steps=  551 RMS= 0.84524E-03 Markov E=    -410.3204715     t=   358835.6
Qu      90605 E=     -402.1628707988 steps=  558 RMS= 0.92419E-03 Markov E=    -410.3204715     t=   358837.4
Qu      90606 E=     -406.2852862815 steps=  495 RMS= 0.87077E-03 Markov E=    -410.3204715     t=   358838.9
Qu      90607 E=     -406.2852783472 steps=  417 RMS= 0.95246E-03 Markov E=    -410.3204715     t=   358840.1
Qu      90608 E=     2793.3821466548 steps=  777 RMS= 0.91620E-03 Markov E=    -410.3204715     t=   358842.8
Qu      90609 E=     -397.5692194326 steps=  501 RMS= 0.95521E-03 Markov E=    -410.3204715     t=   358844.3
Qu      90610 E=     -410.3204675995 steps=  354 RMS= 0.90436E-03 Markov E=    -410.3204715     t=   358845.3
Qu      90611 E=     -401.4671103223 steps=  663 RMS= 0.80047E-03 Markov E=    -410.3204676     t=   358847.4
Qu      90612 E=     -406.2852776117 steps=  437 RMS= 0.98897E-03 Markov E=    -410.3204676     t=   358848.7
Qu      90613 E=     -410.4698297512 steps=  317 RMS= 0.72617E-03 Markov E=    -410.3204676     t=   358849.5
Qu      90614 E=     3279.8431207693 steps=  840 RMS= 0.74506E-03 Markov E=    -410.4698298     t=   358852.5
Qu      90615 E=     -396.9018193573 steps=  847 RMS= 0.77036E-03 Markov E=    -410.4698298     t=   358855.5
Qu      90616 E=     -410.4698372603 steps=  347 RMS= 0.95078E-03 Markov E=    -410.4698298     t=   358856.4
Qu      90617 E=     3264.4084978726 steps=  502 RMS= 0.87517E-03 Markov E=    -410.4698373     t=   358857.9
Qu      90618 E=     -407.1248226991 steps=  616 RMS= 0.98049E-03 Markov E=    -410.4698373     t=   358860.0
Qu      90619 E=     -396.7908965782 steps=  486 RMS= 0.97739E-03 Markov E=    -410.4698373     t=   358861.4
Qu      90620 E=     -396.7908708988 steps=  464 RMS= 0.80891E-03 Markov E=    -410.4698373     t=   358862.8
Qu      90621 E=     -410.4698383222 steps=  311 RMS= 0.94950E-03 Markov E=    -410.4698373     t=   358863.6
Qu      90622 E=     -410.4698473284 steps=  336 RMS= 0.97391E-03 Markov E=    -410.4698383     t=   358864.4
Qu      90623 E=     -410.4698595963 steps=  518 RMS= 0.56825E-03 Markov E=    -410.4698473     t=   358866.1
Qu      90624 E=     -406.2853647453 steps=  622 RMS= 0.88754E-03 Markov E=    -410.4698596     t=   358868.2
Qu      90625 E=     -403.3466189672 steps=  751 RMS= 0.85923E-03 Markov E=    -410.4698596     t=   358870.9
Qu      90626 E=     -388.7949927248 steps=  638 RMS= 0.98824E-03 Markov E=    -410.4698596     t=   358873.0
WARNING - Quench   90627  did not converge
Qu      90627 E=  2203126.2835529640 steps=10000 RMS= 0.51286E-01 Markov E=    -410.4698596     t=   358917.9
Qu      90628 E=     -388.6852154437 steps=  595 RMS= 0.93195E-03 Markov E=    -410.4698596     t=   358919.8
Qu      90629 E=     -410.4696685009 steps=  362 RMS= 0.91753E-03 Markov E=    -410.4698596     t=   358920.8
Qu      90630 E=     -389.6168765152 steps=  761 RMS= 0.95551E-03 Markov E=    -410.4696685     t=   358923.4
Qu      90631 E=     -401.0035070003 steps=  706 RMS= 0.77694E-03 Markov E=    -410.4696685     t=   358925.9
Qu      90632 E=     2095.8155699706 steps=  798 RMS= 0.90531E-03 Markov E=    -410.4696685     t=   358928.6
Qu      90633 E=     -410.4698558414 steps=  613 RMS= 0.95733E-03 Markov E=    -410.4696685     t=   358930.7
Qu      90634 E=     -401.4691763741 steps=  768 RMS= 0.92089E-03 Markov E=    -410.4698558     t=   358933.4
Qu      90635 E=     -376.4318390247 steps=  842 RMS= 0.96586E-03 Markov E=    -410.4698558     t=   358936.5
Qu      90636 E=     -408.2967394993 steps=  528 RMS= 0.99975E-03 Markov E=    -410.4698558     t=   358938.1
Qu      90637 E=     -406.2853538088 steps=  592 RMS= 0.73653E-03 Markov E=    -410.4698558     t=   358940.1
Qu      90638 E=     -406.2843182447 steps=  692 RMS= 0.89302E-03 Markov E=    -410.4698558     t=   358942.5
Qu      90639 E=     -388.2533773355 steps=  787 RMS= 0.68778E-03 Markov E=    -410.4698558     t=   358945.3
Qu      90640 E=     -385.5580390076 steps=  764 RMS= 0.58035E-03 Markov E=    -410.4698558     t=   358948.0
Qu      90641 E=     -392.7135615664 steps=  445 RMS= 0.94060E-03 Markov E=    -410.4698558     t=   358949.3
Qu      90642 E=     -406.2843211737 steps=  621 RMS= 0.74659E-03 Markov E=    -410.4698558     t=   358951.4
Qu      90643 E=     -379.7539020577 steps= 1119 RMS= 0.73657E-03 Markov E=    -410.4698558     t=   358955.6
Qu      90644 E=     -400.1685799516 steps=  739 RMS= 0.95116E-03 Markov E=    -410.4698558     t=   358958.2
Qu      90645 E=     -384.8318741794 steps=  842 RMS= 0.86733E-03 Markov E=    -410.4698558     t=   358961.2
Qu      90646 E=     -395.8014139710 steps=  998 RMS= 0.89156E-03 Markov E=    -410.4698558     t=   358964.9
Qu      90647 E=     -410.4698468910 steps=  601 RMS= 0.82363E-03 Markov E=    -410.4698558     t=   358966.9
Qu      90648 E=     2995.3948589236 steps=  822 RMS= 0.90674E-03 Markov E=    -410.4698469     t=   358969.8
Qu      90649 E=     -396.7909031228 steps=  702 RMS= 0.44841E-03 Markov E=    -410.4698469     t=   358972.2
Qu      90650 E=     -392.1072623632 steps=  662 RMS= 0.99665E-03 Markov E=    -410.4698469     t=   358974.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      90651 E=     -409.5575376323 steps=  676 RMS= 0.93534E-03 Markov E=    -410.4698469     t=   358976.8
Qu      90652 E=     -410.4685289594 steps=  526 RMS= 0.93542E-03 Markov E=    -409.5575376     t=   358978.4
Qu      90653 E=     -398.8975709824 steps=  927 RMS= 0.81507E-03 Markov E=    -410.4685290     t=   358981.8
Qu      90654 E=     2990.1308574799 steps=  782 RMS= 0.84853E-03 Markov E=    -410.4685290     t=   358984.5
Qu      90655 E=     -410.4698318648 steps=  279 RMS= 0.86222E-03 Markov E=    -410.4685290     t=   358985.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90656  did not converge
Qu      90656 E=   557935.4524723612 steps= 8473 RMS= 0.81086E-02 Markov E=    -410.4698319     t=   359023.9
Qu      90657 E=     -408.2392163118 steps=  930 RMS= 0.86209E-03 Markov E=    -410.4698319     t=   359027.3
Qu      90658 E=     -401.1793150034 steps=  811 RMS= 0.87106E-03 Markov E=    -410.4698319     t=   359030.2
Qu      90659 E=     -410.4694688256 steps=  365 RMS= 0.96297E-03 Markov E=    -410.4698319     t=   359031.2
Qu      90660 E=     -390.3471193445 steps=  713 RMS= 0.59045E-03 Markov E=    -410.4694688     t=   359033.7
Qu      90661 E=     -410.4698330823 steps=  356 RMS= 0.97838E-03 Markov E=    -410.4694688     t=   359034.6
Qu      90662 E=     -390.9540074207 steps=  698 RMS= 0.97111E-03 Markov E=    -410.4698331     t=   359037.0
Qu      90663 E=     -390.6667450215 steps=  818 RMS= 0.77477E-03 Markov E=    -410.4698331     t=   359039.9
Qu      90664 E=     -404.7361135064 steps=  465 RMS= 0.92811E-03 Markov E=    -410.4698331     t=   359041.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90665  did not converge
Qu      90665 E=   968942.2533864297 steps= 7387 RMS= 0.20467E-01 Markov E=    -410.4698331     t=   359075.0
Qu      90666 E=     -406.2852985043 steps=  733 RMS= 0.90717E-03 Markov E=    -410.4698331     t=   359077.6
Qu      90667 E=     -390.6120787717 steps=  461 RMS= 0.92519E-03 Markov E=    -410.4698331     t=   359078.9
Qu      90668 E=     -392.3700717966 steps=  490 RMS= 0.95198E-03 Markov E=    -410.4698331     t=   359080.4
Qu      90669 E=     -387.9746388413 steps=  441 RMS= 0.98351E-03 Markov E=    -410.4698331     t=   359081.7
Qu      90670 E=     -406.2870383233 steps=  620 RMS= 0.99594E-03 Markov E=    -410.4698331     t=   359083.8
Qu      90671 E=     -406.2843011135 steps=  430 RMS= 0.94700E-03 Markov E=    -410.4698331     t=   359085.0
Qu      90672 E=     -410.3204556400 steps=  412 RMS= 0.93778E-03 Markov E=    -410.4698331     t=   359086.2
Qu      90673 E=     -395.2576219265 steps=  567 RMS= 0.84191E-03 Markov E=    -410.3204556     t=   359088.0
Qu      90674 E=     -404.1527391135 steps=  758 RMS= 0.62351E-03 Markov E=    -410.3204556     t=   359090.6
Qu      90675 E=     -405.5166023206 steps=  467 RMS= 0.60023E-03 Markov E=    -410.3204556     t=   359091.9
Qu      90676 E=     -406.2860628789 steps=  486 RMS= 0.73278E-03 Markov E=    -410.3204556     t=   359093.4
Qu      90677 E=     -380.7614266937 steps= 1125 RMS= 0.76483E-03 Markov E=    -410.3204556     t=   359097.7
Qu      90678 E=     -410.3204726356 steps=  324 RMS= 0.90421E-03 Markov E=    -410.3204556     t=   359098.6
Qu      90679 E=     -406.2852723607 steps=  373 RMS= 0.79399E-03 Markov E=    -410.3204726     t=   359099.6
Qu      90680 E=     -388.3921975398 steps=  519 RMS= 0.92426E-03 Markov E=    -410.3204726     t=   359101.2
Qu      90681 E=     -392.2369341991 steps=  392 RMS= 0.85586E-03 Markov E=    -410.3204726     t=   359102.2
Qu      90682 E=     -386.0779606962 steps=  601 RMS= 0.93935E-03 Markov E=    -410.3204726     t=   359104.3
Qu      90683 E=     -406.2852821711 steps=  423 RMS= 0.81502E-03 Markov E=    -410.3204726     t=   359105.5
Qu      90684 E=     -382.1436164683 steps=  728 RMS= 0.99449E-03 Markov E=    -410.3204726     t=   359108.0
Qu      90685 E=     -410.3204505266 steps=  324 RMS= 0.84718E-03 Markov E=    -410.3204726     t=   359108.9
Qu      90686 E=     -389.6334127087 steps=  610 RMS= 0.97001E-03 Markov E=    -410.3204505     t=   359111.0
Qu      90687 E=     -393.1100843870 steps=  537 RMS= 0.95892E-03 Markov E=    -410.3204505     t=   359112.7
Qu      90688 E=     -410.3506013360 steps=  572 RMS= 0.70467E-03 Markov E=    -410.3204505     t=   359114.6
Qu      90689 E=     -410.3505677936 steps=  381 RMS= 0.86016E-03 Markov E=    -410.3506013     t=   359115.6
Qu      90690 E=     -410.3505720834 steps=  356 RMS= 0.95846E-03 Markov E=    -410.3505678     t=   359116.6
Qu      90691 E=     -391.8890436644 steps=  684 RMS= 0.93278E-03 Markov E=    -410.3505721     t=   359118.9
Qu      90692 E=     -398.2712802449 steps=  502 RMS= 0.87013E-03 Markov E=    -410.3505721     t=   359120.5
Qu      90693 E=     -393.5896163603 steps=  723 RMS= 0.90979E-03 Markov E=    -410.3505721     t=   359123.0
Qu      90694 E=     -406.5854188558 steps=  640 RMS= 0.99719E-03 Markov E=    -410.3505721     t=   359125.1
Qu      90695 E=     -406.2852966553 steps=  506 RMS= 0.82333E-03 Markov E=    -410.3505721     t=   359126.7
Qu      90696 E=     -410.3505883815 steps=  365 RMS= 0.95827E-03 Markov E=    -410.3505721     t=   359127.7
Qu      90697 E=     -410.3505513585 steps=  485 RMS= 0.94238E-03 Markov E=    -410.3505884     t=   359129.2
Qu      90698 E=     -394.2263013802 steps=  460 RMS= 0.97070E-03 Markov E=    -410.3505514     t=   359130.5
Qu      90699 E=     -397.6418155802 steps=  854 RMS= 0.74033E-03 Markov E=    -410.3505514     t=   359133.5
Qu      90700 E=     -391.2686611427 steps=  460 RMS= 0.93335E-03 Markov E=    -410.3505514     t=   359134.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      90701 E=     -390.5756316145 steps=  877 RMS= 0.80881E-03 Markov E=    -410.3505514     t=   359138.1
Qu      90702 E=     -393.2010640493 steps=  684 RMS= 0.92115E-03 Markov E=    -410.3505514     t=   359140.4
Qu      90703 E=     -410.3505972574 steps=  474 RMS= 0.97051E-03 Markov E=    -410.3505514     t=   359141.8
Qu      90704 E=     -383.5046142986 steps=  738 RMS= 0.76040E-03 Markov E=    -410.3505973     t=   359144.3
Qu      90705 E=     -387.3760895732 steps=  508 RMS= 0.77007E-03 Markov E=    -410.3505973     t=   359145.9
Qu      90706 E=     -384.4256136722 steps=  624 RMS= 0.99670E-03 Markov E=    -410.3505973     t=   359148.0
Qu      90707 E=     -398.8927075891 steps=  718 RMS= 0.83999E-03 Markov E=    -410.3505973     t=   359150.5
Qu      90708 E=     -405.6097355715 steps=  466 RMS= 0.91964E-03 Markov E=    -410.3505973     t=   359151.9
WARNING - Quench   90709  did not converge
Qu      90709 E=   405178.8025444408 steps=10000 RMS= 0.27799     Markov E=    -410.3505973     t=   359196.0
Qu      90710 E=     -396.5634896708 steps=  519 RMS= 0.82566E-03 Markov E=    -410.3505973     t=   359197.6
Qu      90711 E=     -406.5854257820 steps=  486 RMS= 0.63464E-03 Markov E=    -410.3505973     t=   359199.0
Qu      90712 E=     -388.3581406959 steps=  653 RMS= 0.86057E-03 Markov E=    -410.3505973     t=   359201.2
Qu      90713 E=     -396.6299629694 steps=  640 RMS= 0.96308E-03 Markov E=    -410.3505973     t=   359203.4
Qu      90714 E=     -400.2025022749 steps=  469 RMS= 0.74096E-03 Markov E=    -410.3505973     t=   359204.8
Qu      90715 E=     -410.3505730020 steps=  357 RMS= 0.75477E-03 Markov E=    -410.3505973     t=   359205.7
Qu      90716 E=     -389.8916804577 steps=  505 RMS= 0.98825E-03 Markov E=    -410.3505730     t=   359207.3
Qu      90717 E=     -410.3505912229 steps=  426 RMS= 0.83514E-03 Markov E=    -410.3505730     t=   359208.5
Qu      90718 E=     -393.9426478053 steps=  823 RMS= 0.74036E-03 Markov E=    -410.3505912     t=   359211.4
Qu      90719 E=     -406.5854296997 steps=  504 RMS= 0.85520E-03 Markov E=    -410.3505912     t=   359212.9
Qu      90720 E=     -391.5225124954 steps=  738 RMS= 0.94479E-03 Markov E=    -410.3505912     t=   359215.5
Qu      90721 E=     -385.2384501970 steps=  534 RMS= 0.76215E-03 Markov E=    -410.3505912     t=   359217.2
Qu      90722 E=     -410.3505629916 steps=  310 RMS= 0.89824E-03 Markov E=    -410.3505912     t=   359218.0
Qu      90723 E=     -409.7447473230 steps=  388 RMS= 0.86776E-03 Markov E=    -410.3505630     t=   359219.0
Qu      90724 E=     -397.8015729734 steps=  469 RMS= 0.99511E-03 Markov E=    -410.3505630     t=   359220.4
Qu      90725 E=     -410.3505870351 steps=  374 RMS= 0.89216E-03 Markov E=    -410.3505630     t=   359221.4
Qu      90726 E=     -405.8034505523 steps=  601 RMS= 0.96593E-03 Markov E=    -410.3505870     t=   359223.4
Qu      90727 E=     -410.3505510507 steps=  367 RMS= 0.95246E-03 Markov E=    -410.3505870     t=   359224.4
Qu      90728 E=     -406.5854392921 steps=  614 RMS= 0.86500E-03 Markov E=    -410.3505511     t=   359226.5
Qu      90729 E=     -410.3505815230 steps=  371 RMS= 0.98899E-03 Markov E=    -410.3505511     t=   359227.5
Qu      90730 E=     -393.6935404424 steps=  453 RMS= 0.95773E-03 Markov E=    -410.3505815     t=   359228.8
Qu      90731 E=     -406.5854257324 steps=  431 RMS= 0.85418E-03 Markov E=    -410.3505815     t=   359230.0
Qu      90732 E=     -393.4922720802 steps=  807 RMS= 0.99938E-03 Markov E=    -410.3505815     t=   359232.9
Qu      90733 E=     -403.7335845726 steps=  454 RMS= 0.94779E-03 Markov E=    -410.3505815     t=   359234.3
Qu      90734 E=     -396.9600645990 steps=  491 RMS= 0.92333E-03 Markov E=    -410.3505815     t=   359235.7
Qu      90735 E=     2971.5007187989 steps=  738 RMS= 0.80181E-03 Markov E=    -410.3505815     t=   359238.3
Qu      90736 E=     -406.5865312184 steps=  545 RMS= 0.85825E-03 Markov E=    -410.3505815     t=   359240.0
Qu      90737 E=     -406.5854246405 steps=  508 RMS= 0.99885E-03 Markov E=    -410.3505815     t=   359241.5
Qu      90738 E=     -405.7914059946 steps=  837 RMS= 0.93444E-03 Markov E=    -410.3505815     t=   359244.5
Qu      90739 E=     -406.5854175238 steps=  509 RMS= 0.91731E-03 Markov E=    -410.3505815     t=   359246.0
Qu      90740 E=     -392.9230175661 steps=  586 RMS= 0.80274E-03 Markov E=    -410.3505815     t=   359247.9
Qu      90741 E=     -392.7714780817 steps=  589 RMS= 0.96625E-03 Markov E=    -410.3505815     t=   359249.7
Qu      90742 E=     -402.4619587862 steps=  486 RMS= 0.76060E-03 Markov E=    -410.3505815     t=   359251.1
Qu      90743 E=     -405.8034290622 steps=  617 RMS= 0.99528E-03 Markov E=    -410.3505815     t=   359253.2
Qu      90744 E=     -410.3506044010 steps=  389 RMS= 0.76278E-03 Markov E=    -410.3505815     t=   359254.2
Qu      90745 E=     -391.3109723919 steps=  493 RMS= 0.98336E-03 Markov E=    -410.3506044     t=   359255.7
Qu      90746 E=     -406.5854241365 steps=  571 RMS= 0.99102E-03 Markov E=    -410.3506044     t=   359257.5
Qu      90747 E=     -406.5862840637 steps=  654 RMS= 0.95627E-03 Markov E=    -410.3506044     t=   359259.7
Qu      90748 E=     -394.5386814415 steps=  460 RMS= 0.82278E-03 Markov E=    -410.3506044     t=   359261.0
Qu      90749 E=     -407.2455626152 steps=  460 RMS= 0.82869E-03 Markov E=    -410.3506044     t=   359262.4
Qu      90750 E=     -400.8797172024 steps=  577 RMS= 0.89262E-03 Markov E=    -410.3506044     t=   359264.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      90751 E=     -393.7351640197 steps=  697 RMS= 0.78446E-03 Markov E=    -410.3506044     t=   359266.6
Qu      90752 E=     -399.8107097904 steps=  737 RMS= 0.61424E-03 Markov E=    -410.3506044     t=   359269.1
Qu      90753 E=     -394.5874442044 steps=  540 RMS= 0.89904E-03 Markov E=    -410.3506044     t=   359270.8
Qu      90754 E=     -390.6581629906 steps=  465 RMS= 0.94932E-03 Markov E=    -410.3506044     t=   359272.1
Qu      90755 E=     -410.1296911159 steps=  433 RMS= 0.99228E-03 Markov E=    -410.3506044     t=   359273.3
Qu      90756 E=     -407.0734913857 steps=  815 RMS= 0.82222E-03 Markov E=    -410.1296911     t=   359276.3
Qu      90757 E=     -410.1296199602 steps=  385 RMS= 0.92504E-03 Markov E=    -410.1296911     t=   359277.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90758  did not converge
Qu      90758 E=   912832.2764197749 steps= 9054 RMS= 0.78270E-02 Markov E=    -410.1296200     t=   359317.9
Qu      90759 E=     -396.9600592607 steps=  519 RMS= 0.85128E-03 Markov E=    -410.1296200     t=   359319.5
Qu      90760 E=     -395.6756835159 steps=  712 RMS= 0.99772E-03 Markov E=    -410.1296200     t=   359321.9
Qu      90761 E=     -399.5761826944 steps= 1050 RMS= 0.89684E-03 Markov E=    -410.1296200     t=   359325.8
Qu      90762 E=     -406.5854290946 steps=  462 RMS= 0.97495E-03 Markov E=    -410.1296200     t=   359327.2
Qu      90763 E=     -399.3029891042 steps=  597 RMS= 0.92180E-03 Markov E=    -410.1296200     t=   359329.1
Qu      90764 E=     -401.6383561146 steps=  813 RMS= 0.89720E-03 Markov E=    -410.1296200     t=   359331.9
Qu      90765 E=     -387.5783873025 steps=  463 RMS= 0.96148E-03 Markov E=    -410.1296200     t=   359333.3
WARNING - Quench   90766  did not converge
Qu      90766 E=  1063057.8924452220 steps=10000 RMS= 0.21965     Markov E=    -410.1296200     t=   359377.8
Qu      90767 E=     -395.3591448017 steps=  528 RMS= 0.98238E-03 Markov E=    -410.1296200     t=   359379.5
Qu      90768 E=     -379.9177388487 steps=  491 RMS= 0.95525E-03 Markov E=    -410.1296200     t=   359380.9
Qu      90769 E=     -391.7059847865 steps=  653 RMS= 0.78262E-03 Markov E=    -410.1296200     t=   359383.1
Qu      90770 E=     -406.5854276299 steps=  491 RMS= 0.90516E-03 Markov E=    -410.1296200     t=   359384.5
Qu      90771 E=     -409.9973172584 steps=  499 RMS= 0.75917E-03 Markov E=    -410.1296200     t=   359386.0
Qu      90772 E=     -379.9873378919 steps=  814 RMS= 0.88684E-03 Markov E=    -409.9973173     t=   359388.7
Qu      90773 E=     -410.3505964698 steps=  391 RMS= 0.72597E-03 Markov E=    -409.9973173     t=   359389.8
WARNING - Quench   90774  did not converge
Qu      90774 E=   912840.0786454305 steps=10000 RMS= 0.64906E-01 Markov E=    -410.3505965     t=   359433.4
Qu      90775 E=     -396.0609933278 steps=  467 RMS= 0.85595E-03 Markov E=    -410.3505965     t=   359434.8
Qu      90776 E=     -409.3661134249 steps=  424 RMS= 0.99115E-03 Markov E=    -410.3505965     t=   359436.0
Qu      90777 E=     2088.7964761681 steps=  577 RMS= 0.83271E-03 Markov E=    -409.3661134     t=   359437.8
Qu      90778 E=     -405.0926793502 steps=  756 RMS= 0.65088E-03 Markov E=    -409.3661134     t=   359440.4
Qu      90779 E=     -405.0861980864 steps=  438 RMS= 0.92547E-03 Markov E=    -409.3661134     t=   359441.7
Qu      90780 E=     -403.9627974358 steps=  462 RMS= 0.89964E-03 Markov E=    -409.3661134     t=   359443.0
Qu      90781 E=     -396.7163157518 steps=  693 RMS= 0.80813E-03 Markov E=    -409.3661134     t=   359445.3
Qu      90782 E=     -409.3661191940 steps=  445 RMS= 0.88655E-03 Markov E=    -409.3661134     t=   359446.6
Qu      90783 E=     -409.3661002296 steps=  314 RMS= 0.95007E-03 Markov E=    -409.3661192     t=   359447.4
Qu      90784 E=     -405.9058564190 steps=  483 RMS= 0.95146E-03 Markov E=    -409.3661002     t=   359448.8
Qu      90785 E=     -404.8060198713 steps=  591 RMS= 0.99736E-03 Markov E=    -405.9058564     t=   359450.8
Qu      90786 E=     -398.5721972151 steps=  849 RMS= 0.98231E-03 Markov E=    -404.8060199     t=   359453.9
Qu      90787 E=     -389.5220761929 steps=  552 RMS= 0.93830E-03 Markov E=    -404.8060199     t=   359455.5
Qu      90788 E=     -400.7783773903 steps=  698 RMS= 0.78834E-03 Markov E=    -404.8060199     t=   359457.9
Qu      90789 E=     -401.1497295154 steps=  526 RMS= 0.88119E-03 Markov E=    -404.8060199     t=   359459.5
Qu      90790 E=     -404.8060658044 steps=  356 RMS= 0.67065E-03 Markov E=    -404.8060199     t=   359460.5
Qu      90791 E=     -379.1679373222 steps=  811 RMS= 0.88145E-03 Markov E=    -404.8060658     t=   359463.4
Qu      90792 E=     -404.8060751691 steps=  501 RMS= 0.68636E-03 Markov E=    -404.8060658     t=   359464.9
Qu      90793 E=     -401.1497351546 steps=  408 RMS= 0.87331E-03 Markov E=    -404.8060752     t=   359466.0
Qu      90794 E=     -402.2094297674 steps=  885 RMS= 0.74702E-03 Markov E=    -404.8060752     t=   359469.1
Qu      90795 E=     -404.8060806661 steps=  446 RMS= 0.94410E-03 Markov E=    -404.8060752     t=   359470.4
Qu      90796 E=     -400.7783632348 steps=  448 RMS= 0.87281E-03 Markov E=    -404.8060807     t=   359471.7
Qu      90797 E=     -394.0421255872 steps=  407 RMS= 0.99734E-03 Markov E=    -404.8060807     t=   359472.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90798  did not converge
Qu      90798 E=   419769.9856222473 steps= 7614 RMS= 0.42687E-02 Markov E=    -404.8060807     t=   359505.9
Qu      90799 E=     -400.8521340040 steps=  407 RMS= 0.93374E-03 Markov E=    -404.8060807     t=   359507.0
Qu      90800 E=     -386.7197059861 steps=  694 RMS= 0.98458E-03 Markov E=    -404.8060807     t=   359509.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      90801 E=     -404.8060894652 steps=  892 RMS= 0.54945E-03 Markov E=    -404.8060807     t=   359512.7
Qu      90802 E=     -401.1497236205 steps=  487 RMS= 0.97377E-03 Markov E=    -404.8060895     t=   359514.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90803  did not converge
Qu      90803 E=     -404.2770115067 steps=  989 RMS= 0.11856     Markov E=    -404.8060895     t=   359517.9
Qu      90804 E=     2091.4989014303 steps=  873 RMS= 0.82103E-03 Markov E=    -404.8060895     t=   359521.0
Qu      90805 E=     -388.0565467178 steps=  637 RMS= 0.67601E-03 Markov E=    -404.8060895     t=   359523.1
WARNING - Quench   90806  did not converge
Qu      90806 E=  1004258.2047796140 steps=10000 RMS= 0.10978     Markov E=    -404.8060895     t=   359568.8
Qu      90807 E=     -385.4504504187 steps=  642 RMS= 0.95037E-03 Markov E=    -404.8060895     t=   359570.9
Qu      90808 E=     -398.2426948558 steps=  652 RMS= 0.77274E-03 Markov E=    -404.8060895     t=   359573.0
Qu      90809 E=     -392.4382590774 steps=  469 RMS= 0.89959E-03 Markov E=    -404.8060895     t=   359574.4
Qu      90810 E=     -400.2599779255 steps=  483 RMS= 0.71792E-03 Markov E=    -404.8060895     t=   359575.8
Qu      90811 E=     -404.8617405433 steps=  530 RMS= 0.99923E-03 Markov E=    -404.8060895     t=   359577.4
Qu      90812 E=     -389.7835401589 steps=  454 RMS= 0.95711E-03 Markov E=    -404.8617405     t=   359578.7
Qu      90813 E=     -391.5452306336 steps=  618 RMS= 0.99795E-03 Markov E=    -404.8617405     t=   359580.6
Qu      90814 E=     -404.8617455468 steps=  797 RMS= 0.96252E-03 Markov E=    -404.8617405     t=   359583.4
Qu      90815 E=     -389.8388827199 steps=  536 RMS= 0.94761E-03 Markov E=    -404.8617455     t=   359585.0
Qu      90816 E=     -393.6499131853 steps=  826 RMS= 0.99444E-03 Markov E=    -404.8617455     t=   359587.9
Qu      90817 E=     -402.0263555644 steps=  494 RMS= 0.96379E-03 Markov E=    -404.8617455     t=   359589.4
Qu      90818 E=     -395.1726385555 steps=  872 RMS= 0.86125E-03 Markov E=    -404.8617455     t=   359592.4
Qu      90819 E=     -385.1946420064 steps=  718 RMS= 0.85063E-03 Markov E=    -404.8617455     t=   359594.8
Qu      90820 E=     -396.5179653957 steps=  563 RMS= 0.95020E-03 Markov E=    -404.8617455     t=   359596.5
Qu      90821 E=     -404.8617401016 steps=  484 RMS= 0.88138E-03 Markov E=    -404.8617455     t=   359597.9
Qu      90822 E=     -401.0123715631 steps=  382 RMS= 0.97001E-03 Markov E=    -404.8617401     t=   359598.9
Qu      90823 E=     -405.2524879387 steps=  412 RMS= 0.98557E-03 Markov E=    -404.8617401     t=   359600.0
Qu      90824 E=     -405.6344229794 steps=  382 RMS= 0.95085E-03 Markov E=    -405.2524879     t=   359601.1
Qu      90825 E=     -405.6344403618 steps=  515 RMS= 0.98968E-03 Markov E=    -405.6344230     t=   359602.7
Qu      90826 E=     -405.6344526116 steps=  439 RMS= 0.88989E-03 Markov E=    -405.6344404     t=   359603.9
Qu      90827 E=     -402.0645506130 steps=  522 RMS= 0.94947E-03 Markov E=    -405.6344526     t=   359605.5
Qu      90828 E=     -395.2451591604 steps=  470 RMS= 0.92519E-03 Markov E=    -405.6344526     t=   359606.9
Qu      90829 E=     -391.8362423049 steps=  700 RMS= 0.89536E-03 Markov E=    -405.6344526     t=   359609.2
Qu      90830 E=   431833.3924144210 steps= 8274 RMS= 0.92924E-03 Markov E=    -405.6344526     t=   359646.0
Qu      90831 E=     -402.0645748526 steps=  341 RMS= 0.94439E-03 Markov E=    -405.6344526     t=   359646.9
Qu      90832 E=     -405.6344573715 steps=  831 RMS= 0.74476E-03 Markov E=    -402.0645749     t=   359649.9
WARNING - Quench   90833  did not converge
Qu      90833 E=  1668853.8616537190 steps=10000 RMS= 0.55690     Markov E=    -405.6344574     t=   359694.4
Qu      90834 E=     -405.6344175626 steps=  315 RMS= 0.97016E-03 Markov E=    -405.6344574     t=   359695.2
Qu      90835 E=     -393.1373266988 steps=  592 RMS= 0.88224E-03 Markov E=    -405.6344176     t=   359697.0
Qu      90836 E=     -395.0137090290 steps=  483 RMS= 0.97483E-03 Markov E=    -405.6344176     t=   359698.5
Qu      90837 E=     -402.7069950606 steps=  755 RMS= 0.69262E-03 Markov E=    -405.6344176     t=   359701.1
Qu      90838 E=     -403.5876912253 steps=  761 RMS= 0.80911E-03 Markov E=    -405.6344176     t=   359703.8
Qu      90839 E=     -385.8307128664 steps=  846 RMS= 0.71466E-03 Markov E=    -405.6344176     t=   359706.7
Qu      90840 E=   147676.3157669159 steps= 4250 RMS= 0.81343E-03 Markov E=    -405.6344176     t=   359725.1
Qu      90841 E=     -405.3451366918 steps=  350 RMS= 0.95705E-03 Markov E=    -405.6344176     t=   359726.1
Qu      90842 E=     -401.7438609078 steps=  332 RMS= 0.99250E-03 Markov E=    -405.3451367     t=   359726.9
Qu      90843 E=     -385.8827007907 steps=  685 RMS= 0.74463E-03 Markov E=    -405.3451367     t=   359729.3
Qu      90844 E=     -397.1404468988 steps=  450 RMS= 0.92512E-03 Markov E=    -405.3451367     t=   359730.6
Qu      90845 E=     -403.1136221635 steps=  638 RMS= 0.78965E-03 Markov E=    -405.3451367     t=   359732.6
Qu      90846 E=     -396.3752363343 steps=  516 RMS= 0.90817E-03 Markov E=    -403.1136222     t=   359734.2
Qu      90847 E=     -396.3752354831 steps=  494 RMS= 0.98429E-03 Markov E=    -403.1136222     t=   359735.6
Qu      90848 E=     -393.4040004596 steps=  501 RMS= 0.65917E-03 Markov E=    -403.1136222     t=   359737.1
Qu      90849 E=     -396.9768691969 steps=  645 RMS= 0.83047E-03 Markov E=    -403.1136222     t=   359739.3
Qu      90850 E=     -403.1136104503 steps=  462 RMS= 0.83237E-03 Markov E=    -403.1136222     t=   359740.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      90851 E=     -403.1135914665 steps=  333 RMS= 0.89722E-03 Markov E=    -403.1136105     t=   359741.4
Qu      90852 E=     -397.0171963796 steps=  806 RMS= 0.52946E-03 Markov E=    -403.1135915     t=   359744.3
WARNING - Quench   90853  did not converge
Qu      90853 E=  1063466.8714676100 steps=10000 RMS= 0.91409E-01 Markov E=    -403.1135915     t=   359789.3
Qu      90854 E=     -403.7358745411 steps=  504 RMS= 0.86129E-03 Markov E=    -403.1135915     t=   359790.8
Qu      90855 E=     -388.6831466936 steps=  710 RMS= 0.87625E-03 Markov E=    -403.7358745     t=   359793.1
Qu      90856 E=     -387.6465173558 steps=  588 RMS= 0.82533E-03 Markov E=    -403.7358745     t=   359795.0
Qu      90857 E=     -396.0392900297 steps=  472 RMS= 0.77637E-03 Markov E=    -403.7358745     t=   359796.4
Qu      90858 E=     -403.7358560927 steps=  374 RMS= 0.94918E-03 Markov E=    -403.7358745     t=   359797.4
Qu      90859 E=     3270.8612597848 steps=  622 RMS= 0.93726E-03 Markov E=    -403.7358561     t=   359799.4
Qu      90860 E=     -403.7359100309 steps=  757 RMS= 0.67783E-03 Markov E=    -403.7358561     t=   359802.1
Qu      90861 E=     -404.6276820188 steps=  418 RMS= 0.85678E-03 Markov E=    -403.7359100     t=   359803.2
Qu      90862 E=     -401.5322550962 steps=  373 RMS= 0.97510E-03 Markov E=    -404.6276820     t=   359804.2
Qu      90863 E=     -404.6276674663 steps=  307 RMS= 0.98364E-03 Markov E=    -404.6276820     t=   359804.9
Qu      90864 E=     -396.0031732103 steps=  459 RMS= 0.95656E-03 Markov E=    -404.6276675     t=   359806.2
Qu      90865 E=     -404.6276873472 steps=  463 RMS= 0.97308E-03 Markov E=    -404.6276675     t=   359807.5
Qu      90866 E=     -399.2264369831 steps=  723 RMS= 0.93731E-03 Markov E=    -404.6276873     t=   359810.0
Qu      90867 E=     -398.5329391968 steps=  334 RMS= 0.91788E-03 Markov E=    -404.6276873     t=   359810.8
Qu      90868 E=     -393.4831524142 steps=  576 RMS= 0.93584E-03 Markov E=    -404.6276873     t=   359812.6
Qu      90869 E=     -397.5720524350 steps=  635 RMS= 0.99302E-03 Markov E=    -404.6276873     t=   359814.7
Qu      90870 E=     -398.5329484393 steps=  951 RMS= 0.88804E-03 Markov E=    -404.6276873     t=   359818.1
Qu      90871 E=     -398.5329647278 steps=  345 RMS= 0.95683E-03 Markov E=    -404.6276873     t=   359819.0
Qu      90872 E=     -391.1212638958 steps=  429 RMS= 0.90584E-03 Markov E=    -404.6276873     t=   359820.2
Qu      90873 E=     -404.6276838170 steps=  451 RMS= 0.93912E-03 Markov E=    -404.6276873     t=   359821.5
Qu      90874 E=     -389.0366905063 steps=  462 RMS= 0.97114E-03 Markov E=    -404.6276838     t=   359822.8
Qu      90875 E=     -398.5329550578 steps=  501 RMS= 0.99475E-03 Markov E=    -404.6276838     t=   359824.3
Qu      90876 E=     -392.3848858966 steps=  764 RMS= 0.97781E-03 Markov E=    -404.6276838     t=   359827.0
Qu      90877 E=     -403.7358842307 steps=  634 RMS= 0.99809E-03 Markov E=    -404.6276838     t=   359829.0
Qu      90878 E=     -394.0398196997 steps=  820 RMS= 0.70568E-03 Markov E=    -403.7358842     t=   359831.9
Qu      90879 E=     2972.7376292894 steps=  677 RMS= 0.95313E-03 Markov E=    -403.7358842     t=   359834.2
Qu      90880 E=     -403.7358261752 steps=  385 RMS= 0.99626E-03 Markov E=    -403.7358842     t=   359835.2
Qu      90881 E=     -387.8070289564 steps=  595 RMS= 0.72393E-03 Markov E=    -403.7358262     t=   359837.1
Qu      90882 E=     -403.7358921280 steps=  431 RMS= 0.86929E-03 Markov E=    -403.7358262     t=   359838.3
Qu      90883 E=     -403.7357127055 steps=  415 RMS= 0.95029E-03 Markov E=    -403.7358921     t=   359839.4
Qu      90884 E=     -384.6604603446 steps=  654 RMS= 0.96197E-03 Markov E=    -403.7357127     t=   359841.6
Qu      90885 E=     -396.9259169723 steps=  954 RMS= 0.73984E-03 Markov E=    -403.7357127     t=   359844.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90886  did not converge
Qu      90886 E=     -391.6404710279 steps=  993 RMS=  1202.1     Markov E=    -403.7357127     t=   359848.4
Qu      90887 E=     -403.1670916101 steps=  654 RMS= 0.81002E-03 Markov E=    -403.7357127     t=   359850.5
Qu      90888 E=     -392.5859091409 steps=  793 RMS= 0.87896E-03 Markov E=    -403.7357127     t=   359853.2
Qu      90889 E=     -403.7358405343 steps=  466 RMS= 0.97943E-03 Markov E=    -403.7357127     t=   359854.5
Qu      90890 E=     -395.4745991764 steps=  361 RMS= 0.89386E-03 Markov E=    -403.7358405     t=   359855.4
Qu      90891 E=     -403.7359053207 steps=  515 RMS= 0.94061E-03 Markov E=    -403.7358405     t=   359857.0
Qu      90892 E=     -397.8124253651 steps=  404 RMS= 0.98387E-03 Markov E=    -403.7359053     t=   359858.1
Qu      90893 E=     -398.0523481218 steps=  696 RMS= 0.89272E-03 Markov E=    -403.7359053     t=   359860.4
Qu      90894 E=     -404.6276816567 steps=  363 RMS= 0.80653E-03 Markov E=    -403.7359053     t=   359861.3
Qu      90895 E=     -398.2864217513 steps=  489 RMS= 0.83118E-03 Markov E=    -404.6276817     t=   359862.7
Qu      90896 E=     -394.8146048944 steps=  690 RMS= 0.85219E-03 Markov E=    -404.6276817     t=   359865.0
Qu      90897 E=     -404.6276818446 steps=  298 RMS= 0.97355E-03 Markov E=    -404.6276817     t=   359865.7
Qu      90898 E=     -389.0889480880 steps=  551 RMS= 0.80703E-03 Markov E=    -404.6276818     t=   359867.4
Qu      90899 E=     -404.6276849422 steps=  334 RMS= 0.75345E-03 Markov E=    -404.6276818     t=   359868.3
Qu      90900 E=     -398.1143688015 steps=  501 RMS= 0.69372E-03 Markov E=    -404.6276849     t=   359869.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      90901 E=     -390.8314332043 steps=  671 RMS= 0.86658E-03 Markov E=    -404.6276849     t=   359872.2
Qu      90902 E=     -398.0523644496 steps=  580 RMS= 0.72778E-03 Markov E=    -404.6276849     t=   359874.0
Qu      90903 E=     -404.3701020438 steps=  670 RMS= 0.98596E-03 Markov E=    -404.6276849     t=   359876.3
Qu      90904 E=     -388.3417082298 steps=  859 RMS= 0.77599E-03 Markov E=    -404.3701020     t=   359879.3
Qu      90905 E=     -404.3701685117 steps=  499 RMS= 0.82532E-03 Markov E=    -404.3701020     t=   359880.8
Qu      90906 E=     -404.3700855535 steps=  394 RMS= 0.74623E-03 Markov E=    -404.3701685     t=   359881.9
WARNING - Quench   90907  did not converge
Qu      90907 E=   610337.8495264468 steps=10000 RMS= 0.17155     Markov E=    -404.3700856     t=   359926.9
Qu      90908 E=     -392.5309693274 steps=  523 RMS= 0.88408E-03 Markov E=    -404.3700856     t=   359928.6
Qu      90909 E=     -404.3701054869 steps=  410 RMS= 0.97273E-03 Markov E=    -404.3700856     t=   359929.8
Qu      90910 E=     -388.7861419756 steps=  682 RMS= 0.89704E-03 Markov E=    -404.3701055     t=   359932.0
Qu      90911 E=     -383.8211968389 steps=  657 RMS= 0.71235E-03 Markov E=    -404.3701055     t=   359934.2
Qu      90912 E=     -397.4645936280 steps=  496 RMS= 0.77902E-03 Markov E=    -404.3701055     t=   359935.7
Qu      90913 E=     -384.6290934140 steps=  522 RMS= 0.88857E-03 Markov E=    -404.3701055     t=   359937.3
Qu      90914 E=     -394.9536292857 steps=  543 RMS= 0.94834E-03 Markov E=    -404.3701055     t=   359939.0
Qu      90915 E=     -392.5320882395 steps=  448 RMS= 0.92161E-03 Markov E=    -404.3701055     t=   359940.3
Qu      90916 E=     -403.3841771277 steps=  336 RMS= 0.90148E-03 Markov E=    -404.3701055     t=   359941.2
Qu      90917 E=     -389.1525122789 steps=  722 RMS= 0.41802E-03 Markov E=    -404.3701055     t=   359943.7
Qu      90918 E=     -389.3346966997 steps=  460 RMS= 0.66384E-03 Markov E=    -404.3701055     t=   359944.9
Qu      90919 E=     -397.5720186803 steps=  634 RMS= 0.86161E-03 Markov E=    -404.3701055     t=   359947.0
Qu      90920 E=     -398.2812624544 steps=  604 RMS= 0.84223E-03 Markov E=    -404.3701055     t=   359949.0
Qu      90921 E=     -400.1715064353 steps=  908 RMS= 0.91153E-03 Markov E=    -404.3701055     t=   359952.4
Qu      90922 E=     -391.9497152772 steps=  650 RMS= 0.96510E-03 Markov E=    -404.3701055     t=   359954.6
Qu      90923 E=     -390.4540812153 steps=  519 RMS= 0.93313E-03 Markov E=    -404.3701055     t=   359956.1
Qu      90924 E=     -404.3701064564 steps=  352 RMS= 0.91696E-03 Markov E=    -404.3701055     t=   359957.0
Qu      90925 E=     -392.0841551212 steps= 1098 RMS= 0.69595E-03 Markov E=    -404.3701065     t=   359961.2
Qu      90926 E=     -394.9536417073 steps=  455 RMS= 0.98537E-03 Markov E=    -404.3701065     t=   359962.5
Qu      90927 E=     -386.0138225242 steps=  691 RMS= 0.92230E-03 Markov E=    -404.3701065     t=   359964.8
Qu      90928 E=     -404.3701039322 steps=  310 RMS= 0.99814E-03 Markov E=    -404.3701065     t=   359965.6
Qu      90929 E=     -393.4687392072 steps=  888 RMS= 0.96041E-03 Markov E=    -404.3701039     t=   359968.7
Qu      90930 E=     -404.3715839899 steps=  525 RMS= 0.84992E-03 Markov E=    -404.3701039     t=   359970.3
Qu      90931 E=     -404.3701092036 steps=  422 RMS= 0.92894E-03 Markov E=    -404.3715840     t=   359971.5
Qu      90932 E=   147627.6358857389 steps= 4976 RMS= 0.83425E-03 Markov E=    -404.3701092     t=   359993.3
Qu      90933 E=     -389.9788466221 steps=  584 RMS= 0.99325E-03 Markov E=    -404.3701092     t=   359995.2
Qu      90934 E=   147698.3296087471 steps= 4513 RMS= 0.74999E-03 Markov E=    -404.3701092     t=   360014.8
Qu      90935 E=     -398.2812735744 steps=  577 RMS= 0.95221E-03 Markov E=    -404.3701092     t=   360016.6
Qu      90936 E=     -403.0628531992 steps=  435 RMS= 0.93722E-03 Markov E=    -404.3701092     t=   360017.9
Qu      90937 E=     -395.4885515184 steps=  602 RMS= 0.80715E-03 Markov E=    -403.0628532     t=   360019.8
Qu      90938 E=     -385.6891692723 steps=  665 RMS= 0.69690E-03 Markov E=    -403.0628532     t=   360022.0
Qu      90939 E=     -395.5975353157 steps= 1193 RMS= 0.96864E-03 Markov E=    -403.0628532     t=   360026.5
Qu      90940 E=     -388.5241220797 steps=  806 RMS= 0.99434E-03 Markov E=    -403.0628532     t=   360029.3
Qu      90941 E=     -395.4885306117 steps=  514 RMS= 0.90742E-03 Markov E=    -403.0628532     t=   360030.9
Qu      90942 E=     -395.4885511394 steps=  333 RMS= 0.97608E-03 Markov E=    -403.0628532     t=   360031.8
Qu      90943 E=     -386.0505322666 steps=  707 RMS= 0.93008E-03 Markov E=    -403.0628532     t=   360034.3
Qu      90944 E=     -398.2812470699 steps=  428 RMS= 0.93744E-03 Markov E=    -403.0628532     t=   360035.5
Qu      90945 E=     -386.4676269206 steps=  818 RMS= 0.90188E-03 Markov E=    -403.0628532     t=   360038.4
Qu      90946 E=     -388.6924510229 steps=  687 RMS= 0.99543E-03 Markov E=    -403.0628532     t=   360040.7
Qu      90947 E=     -392.0689168690 steps=  522 RMS= 0.86824E-03 Markov E=    -403.0628532     t=   360042.3
Qu      90948 E=     3292.4108519061 steps=  827 RMS= 0.87311E-03 Markov E=    -403.0628532     t=   360045.1
Qu      90949 E=     -404.3710809984 steps=  433 RMS= 0.66898E-03 Markov E=    -403.0628532     t=   360046.3
Qu      90950 E=     -397.0602993616 steps=  476 RMS= 0.91041E-03 Markov E=    -404.3710810     t=   360047.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      90951 E=     -397.5720050637 steps=  424 RMS= 0.88592E-03 Markov E=    -404.3710810     t=   360048.8
Qu      90952 E=     -391.9496481282 steps=  672 RMS= 0.78660E-03 Markov E=    -404.3710810     t=   360051.1
Qu      90953 E=     -398.3305440147 steps=  457 RMS= 0.99507E-03 Markov E=    -404.3710810     t=   360052.4
Qu      90954 E=     -393.2441608407 steps=  773 RMS= 0.89243E-03 Markov E=    -404.3710810     t=   360055.1
Qu      90955 E=     -387.7145976908 steps=  902 RMS= 0.86757E-03 Markov E=    -404.3710810     t=   360058.5
Qu      90956 E=     -404.2786495714 steps=  650 RMS= 0.95899E-03 Markov E=    -404.3710810     t=   360060.6
Qu      90957 E=     -398.2812530441 steps=  821 RMS= 0.84210E-03 Markov E=    -404.2786496     t=   360063.5
Qu      90958 E=     -404.3717044787 steps=  604 RMS= 0.99658E-03 Markov E=    -404.2786496     t=   360065.4
Qu      90959 E=     -393.8502131904 steps=  660 RMS= 0.99410E-03 Markov E=    -404.3717045     t=   360067.6
Qu      90960 E=     -404.3700965649 steps=  365 RMS= 0.80071E-03 Markov E=    -404.3717045     t=   360068.6
Qu      90961 E=     -404.3700898221 steps=  258 RMS= 0.96696E-03 Markov E=    -404.3700966     t=   360069.2
Qu      90962 E=     -398.2845072251 steps=  506 RMS= 0.76337E-03 Markov E=    -404.3700898     t=   360070.7
Qu      90963 E=     -391.3932662096 steps=  569 RMS= 0.98194E-03 Markov E=    -404.3700898     t=   360072.5
Qu      90964 E=     -392.1547123065 steps=  609 RMS= 0.75411E-03 Markov E=    -404.3700898     t=   360074.5
Qu      90965 E=     -403.0628587475 steps=  422 RMS= 0.90066E-03 Markov E=    -404.3700898     t=   360075.7
WARNING - Quench   90966  did not converge
Qu      90966 E=   966781.4506478850 steps=10000 RMS= 0.19479E-01 Markov E=    -404.3700898     t=   360121.6
Qu      90967 E=     -390.5071445638 steps=  564 RMS= 0.94126E-03 Markov E=    -404.3700898     t=   360123.3
Qu      90968 E=     -397.5720532714 steps=  667 RMS= 0.81825E-03 Markov E=    -404.3700898     t=   360125.6
Qu      90969 E=     -404.3700813260 steps=  414 RMS= 0.68118E-03 Markov E=    -404.3700898     t=   360126.7
Qu      90970 E=     -387.1266588031 steps=  800 RMS= 0.58645E-03 Markov E=    -404.3700813     t=   360129.4
Qu      90971 E=     -404.3701157299 steps=  555 RMS= 0.85846E-03 Markov E=    -404.3700813     t=   360131.1
Qu      90972 E=     -398.2812520393 steps=  403 RMS= 0.99185E-03 Markov E=    -404.3701157     t=   360132.2
Qu      90973 E=     -397.5720276368 steps=  469 RMS= 0.90838E-03 Markov E=    -404.3701157     t=   360133.6
Qu      90974 E=     -391.2037221579 steps=  707 RMS= 0.98632E-03 Markov E=    -404.3701157     t=   360136.0
Qu      90975 E=     -403.3841636033 steps=  450 RMS= 0.97125E-03 Markov E=    -404.3701157     t=   360137.3
Qu      90976 E=     -388.7443428550 steps=  629 RMS= 0.91937E-03 Markov E=    -403.3841636     t=   360139.3
Qu      90977 E=     -397.4645813677 steps=  459 RMS= 0.93302E-03 Markov E=    -403.3841636     t=   360140.6
Qu      90978 E=     -403.3842027913 steps=  372 RMS= 0.87266E-03 Markov E=    -403.3841636     t=   360141.6
Qu      90979 E=     2959.9285704373 steps=  492 RMS= 0.96743E-03 Markov E=    -403.3842028     t=   360143.1
Qu      90980 E=     -394.2161468461 steps=  408 RMS= 0.96424E-03 Markov E=    -403.3842028     t=   360144.2
Qu      90981 E=     -403.1910240451 steps=  761 RMS= 0.92137E-03 Markov E=    -403.3842028     t=   360146.9
Qu      90982 E=     -403.1919541691 steps=  447 RMS= 0.78999E-03 Markov E=    -403.1910240     t=   360148.1
Qu      90983 E=     -397.6189548147 steps=  702 RMS= 0.76493E-03 Markov E=    -403.1919542     t=   360150.5
Qu      90984 E=     -394.7533044186 steps=  455 RMS= 0.82250E-03 Markov E=    -403.1919542     t=   360151.8
Qu      90985 E=     -403.1909916370 steps=  317 RMS= 0.80951E-03 Markov E=    -403.1919542     t=   360152.6
Qu      90986 E=     -390.1647615992 steps=  746 RMS= 0.92298E-03 Markov E=    -403.1909916     t=   360155.1
Qu      90987 E=     -394.7533119646 steps=  518 RMS= 0.90091E-03 Markov E=    -403.1909916     t=   360156.7
Qu      90988 E=     -397.5524355642 steps=  412 RMS= 0.82706E-03 Markov E=    -403.1909916     t=   360157.9
Qu      90989 E=     -394.7532636372 steps=  423 RMS= 0.89098E-03 Markov E=    -403.1909916     t=   360159.0
Qu      90990 E=     -395.7985896098 steps=  675 RMS= 0.76555E-03 Markov E=    -403.1909916     t=   360161.3
Qu      90991 E=     -403.1909921333 steps=  339 RMS= 0.84590E-03 Markov E=    -403.1909916     t=   360162.2
Qu      90992 E=     -394.7109575406 steps=  369 RMS= 0.87937E-03 Markov E=    -403.1909921     t=   360163.2
Qu      90993 E=     -391.4666911741 steps=  753 RMS= 0.98871E-03 Markov E=    -403.1909921     t=   360165.8
WARNING - Quench   90994  did not converge
Qu      90994 E=   388597.1503687360 steps=10000 RMS= 0.16172     Markov E=    -403.1909921     t=   360210.1
Qu      90995 E=     -390.9781688066 steps=  637 RMS= 0.94585E-03 Markov E=    -403.1909921     t=   360212.2
Qu      90996 E=     -403.1910052470 steps=  349 RMS= 0.97249E-03 Markov E=    -403.1909921     t=   360213.1
Qu      90997 E=     -403.1910034138 steps=  348 RMS= 0.99638E-03 Markov E=    -403.1910052     t=   360214.0
Qu      90998 E=     -386.1217539652 steps=  666 RMS= 0.92665E-03 Markov E=    -403.1910034     t=   360216.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   90999  did not converge
Qu      90999 E=   403138.7014898739 steps= 9251 RMS= 0.43546E-02 Markov E=    -403.1910034     t=   360258.5
Qu      91000 E=     -404.1657033539 steps=  390 RMS= 0.96538E-03 Markov E=    -403.1910034     t=   360259.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      91001 E=     -404.1656995322 steps=  292 RMS= 0.89085E-03 Markov E=    -404.1657034     t=   360260.3
Qu      91002 E=     -399.2875270186 steps=  666 RMS= 0.99714E-03 Markov E=    -404.1656995     t=   360262.6
Qu      91003 E=     -404.1657149253 steps=  348 RMS= 0.99548E-03 Markov E=    -404.1656995     t=   360263.4
Qu      91004 E=   147607.2843826333 steps= 4307 RMS= 0.62079E-03 Markov E=    -404.1657149     t=   360282.6
Qu      91005 E=     -372.8842676821 steps=  879 RMS= 0.83816E-03 Markov E=    -404.1657149     t=   360285.7
Qu      91006 E=     -384.5643289919 steps=  628 RMS= 0.90954E-03 Markov E=    -404.1657149     t=   360287.8
Qu      91007 E=     -404.0498108874 steps=  485 RMS= 0.83032E-03 Markov E=    -404.1657149     t=   360289.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91008  did not converge
Qu      91008 E=   563064.6704275983 steps= 8756 RMS= 0.47625E-02 Markov E=    -404.0498109     t=   360329.2
Qu      91009 E=   147685.8495517138 steps= 7859 RMS= 0.91348E-03 Markov E=    -404.0498109     t=   360364.0
Qu      91010 E=     -399.1200651428 steps=  362 RMS= 0.95751E-03 Markov E=    -404.0498109     t=   360364.9
Qu      91011 E=     -404.0498171513 steps=  603 RMS= 0.86199E-03 Markov E=    -404.0498109     t=   360366.9
Qu      91012 E=     -385.4404541240 steps=  718 RMS= 0.88701E-03 Markov E=    -404.0498172     t=   360369.3
Qu      91013 E=     -394.9104236158 steps=  433 RMS= 0.93555E-03 Markov E=    -404.0498172     t=   360370.5
Qu      91014 E=     -404.0497964402 steps=  436 RMS= 0.99748E-03 Markov E=    -404.0498172     t=   360371.8
Qu      91015 E=     -399.2875979150 steps=  630 RMS= 0.98202E-03 Markov E=    -404.0497964     t=   360373.9
Qu      91016 E=     -399.2875331042 steps=  616 RMS= 0.85775E-03 Markov E=    -404.0497964     t=   360375.9
Qu      91017 E=     -399.7648309947 steps=  681 RMS= 0.65438E-03 Markov E=    -404.0497964     t=   360378.3
Qu      91018 E=     -404.0497945659 steps=  390 RMS= 0.91124E-03 Markov E=    -404.0497964     t=   360379.3
Qu      91019 E=     -404.0498246454 steps=  846 RMS= 0.72529E-03 Markov E=    -404.0497946     t=   360382.5
Qu      91020 E=     -404.0497631675 steps=  344 RMS= 0.90076E-03 Markov E=    -404.0498246     t=   360383.3
Qu      91021 E=   145927.2190772367 steps= 4763 RMS= 0.70597E-03 Markov E=    -404.0497632     t=   360403.6
Qu      91022 E=     -404.0498022647 steps=  368 RMS= 0.94448E-03 Markov E=    -404.0497632     t=   360404.6
Qu      91023 E=     -402.5195713687 steps=  394 RMS= 0.86000E-03 Markov E=    -404.0498023     t=   360405.7
Qu      91024 E=     -404.1657001366 steps=  435 RMS= 0.87411E-03 Markov E=    -402.5195714     t=   360406.9
Qu      91025 E=     -396.8238384999 steps=  811 RMS= 0.97151E-03 Markov E=    -404.1657001     t=   360409.8
Qu      91026 E=     -394.1725924740 steps=  836 RMS= 0.69756E-03 Markov E=    -404.1657001     t=   360412.8
Qu      91027 E=     -394.5563807030 steps=  735 RMS= 0.95367E-03 Markov E=    -404.1657001     t=   360415.3
Qu      91028 E=     -400.1382968195 steps=  468 RMS= 0.49551E-03 Markov E=    -404.1657001     t=   360416.7
Qu      91029 E=     -389.3080941738 steps=  535 RMS= 0.95279E-03 Markov E=    -404.1657001     t=   360418.3
Qu      91030 E=     -399.7648094653 steps=  412 RMS= 0.97093E-03 Markov E=    -404.1657001     t=   360419.4
Qu      91031 E=     -397.9370558717 steps=  577 RMS= 0.75732E-03 Markov E=    -404.1657001     t=   360421.3
Qu      91032 E=     -404.1657250108 steps=  380 RMS= 0.93843E-03 Markov E=    -404.1657001     t=   360422.3
Qu      91033 E=     -388.4767596960 steps=  603 RMS= 0.99348E-03 Markov E=    -404.1657250     t=   360424.3
Qu      91034 E=     -389.8254410698 steps=  618 RMS= 0.96039E-03 Markov E=    -404.1657250     t=   360426.3
Qu      91035 E=     -391.4537849588 steps=  853 RMS= 0.71031E-03 Markov E=    -404.1657250     t=   360429.3
Qu      91036 E=     -403.9764005947 steps=  434 RMS= 0.86973E-03 Markov E=    -404.1657250     t=   360430.6
Qu      91037 E=     -399.7648102890 steps=  406 RMS= 0.77000E-03 Markov E=    -403.9764006     t=   360431.7
Qu      91038 E=     -387.8480497450 steps=  769 RMS= 0.72515E-03 Markov E=    -403.9764006     t=   360434.4
Qu      91039 E=     -398.8960183256 steps=  388 RMS= 0.85387E-03 Markov E=    -403.9764006     t=   360435.4
Qu      91040 E=     -395.4655327355 steps=  860 RMS= 0.81850E-03 Markov E=    -403.9764006     t=   360438.5
Qu      91041 E=     -395.6079354510 steps=  490 RMS= 0.79465E-03 Markov E=    -403.9764006     t=   360440.0
Qu      91042 E=     -395.6079594920 steps=  474 RMS= 0.92103E-03 Markov E=    -403.9764006     t=   360441.4
Qu      91043 E=     -388.3501061006 steps=  517 RMS= 0.97525E-03 Markov E=    -403.9764006     t=   360442.9
Qu      91044 E=     -402.9009620878 steps=  625 RMS= 0.57687E-03 Markov E=    -403.9764006     t=   360445.0
Qu      91045 E=     -397.4583823457 steps=  500 RMS= 0.83506E-03 Markov E=    -402.9009621     t=   360446.5
Qu      91046 E=     -403.0740827358 steps= 1347 RMS= 0.56997E-03 Markov E=    -402.9009621     t=   360451.7
Qu      91047 E=     -392.8207805855 steps=  541 RMS= 0.98971E-03 Markov E=    -403.0740827     t=   360453.4
Qu      91048 E=     2108.6831306050 steps=  695 RMS= 0.93816E-03 Markov E=    -403.0740827     t=   360455.9
Qu      91049 E=     -396.3817617447 steps=  497 RMS= 0.95784E-03 Markov E=    -403.0740827     t=   360457.4
Qu      91050 E=   147606.8281383991 steps= 4830 RMS= 0.82645E-03 Markov E=    -403.0740827     t=   360479.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      91051 E=     -399.8256288080 steps=  404 RMS= 0.93913E-03 Markov E=    -403.0740827     t=   360480.1
Qu      91052 E=     -388.4707884124 steps=  648 RMS= 0.71280E-03 Markov E=    -403.0740827     t=   360482.3
Qu      91053 E=     -403.0739928931 steps=  436 RMS= 0.96167E-03 Markov E=    -403.0740827     t=   360483.5
Qu      91054 E=     -398.9675528437 steps=  617 RMS= 0.90548E-03 Markov E=    -403.0739929     t=   360485.6
Qu      91055 E=     -398.8601143332 steps=  454 RMS= 0.96361E-03 Markov E=    -403.0739929     t=   360486.9
Qu      91056 E=     -390.3135523344 steps=  454 RMS= 0.98080E-03 Markov E=    -403.0739929     t=   360488.2
Qu      91057 E=     -398.9674978073 steps=  604 RMS= 0.97881E-03 Markov E=    -403.0739929     t=   360490.2
Qu      91058 E=     -403.3397732158 steps=  417 RMS= 0.86914E-03 Markov E=    -403.0739929     t=   360491.3
Qu      91059 E=     -390.3134829388 steps=  591 RMS= 0.86245E-03 Markov E=    -403.3397732     t=   360493.2
Qu      91060 E=     -403.1303077307 steps=  621 RMS= 0.77024E-03 Markov E=    -403.3397732     t=   360495.3
Qu      91061 E=     -398.9675881428 steps=  621 RMS= 0.83124E-03 Markov E=    -403.1303077     t=   360497.4
Qu      91062 E=     -398.8601293670 steps=  496 RMS= 0.87080E-03 Markov E=    -403.1303077     t=   360498.9
Qu      91063 E=     -398.9675757048 steps=  373 RMS= 0.94786E-03 Markov E=    -403.1303077     t=   360499.9
Qu      91064 E=     -387.5777779308 steps=  749 RMS= 0.89457E-03 Markov E=    -398.9675757     t=   360502.5
Qu      91065 E=     -395.3118968337 steps=  630 RMS= 0.69911E-03 Markov E=    -398.9675757     t=   360504.6
Qu      91066 E=     -396.7767042792 steps=  432 RMS= 0.81372E-03 Markov E=    -398.9675757     t=   360505.8
Qu      91067 E=     -395.9194684751 steps=  481 RMS= 0.83852E-03 Markov E=    -398.9675757     t=   360507.3
Qu      91068 E=     -403.1302981087 steps=  418 RMS= 0.95987E-03 Markov E=    -398.9675757     t=   360508.5
Qu      91069 E=     -389.1554117217 steps=  682 RMS= 0.97395E-03 Markov E=    -403.1302981     t=   360510.8
Qu      91070 E=   147613.9725917689 steps= 4320 RMS= 0.94620E-03 Markov E=    -403.1302981     t=   360530.1
Qu      91071 E=     -395.0363619081 steps=  662 RMS= 0.99018E-03 Markov E=    -403.1302981     t=   360532.4
Qu      91072 E=     -392.1231352296 steps=  454 RMS= 0.81683E-03 Markov E=    -403.1302981     t=   360533.7
Qu      91073 E=     -403.1033667642 steps=  839 RMS= 0.93309E-03 Markov E=    -403.1302981     t=   360536.7
Qu      91074 E=     -403.1302649072 steps=  498 RMS= 0.81749E-03 Markov E=    -403.1033668     t=   360538.3
Qu      91075 E=     -403.1301081859 steps=  286 RMS= 0.90254E-03 Markov E=    -403.1302649     t=   360539.0
Qu      91076 E=     -398.9675821050 steps=  646 RMS= 0.83511E-03 Markov E=    -403.1301082     t=   360541.1
Qu      91077 E=     -398.9675753764 steps=  659 RMS= 0.82764E-03 Markov E=    -403.1301082     t=   360543.4
Qu      91078 E=     -395.9194208385 steps=  481 RMS= 0.99144E-03 Markov E=    -398.9675754     t=   360544.8
Qu      91079 E=     -390.4312115658 steps=  578 RMS= 0.95718E-03 Markov E=    -398.9675754     t=   360546.7
Qu      91080 E=     -399.8722765425 steps=  511 RMS= 0.87206E-03 Markov E=    -398.9675754     t=   360548.3
Qu      91081 E=     -388.7817617487 steps=  549 RMS= 0.92024E-03 Markov E=    -399.8722765     t=   360550.0
Qu      91082 E=     -398.9675915153 steps=  446 RMS= 0.88239E-03 Markov E=    -399.8722765     t=   360551.3
Qu      91083 E=     -395.7371825633 steps=  446 RMS= 0.90738E-03 Markov E=    -398.9675915     t=   360552.6
Qu      91084 E=     -395.7405081269 steps=  845 RMS= 0.93987E-03 Markov E=    -398.9675915     t=   360555.6
Qu      91085 E=     -394.9263910365 steps=  481 RMS= 0.96986E-03 Markov E=    -398.9675915     t=   360557.1
Qu      91086 E=     -398.9676051273 steps=  552 RMS= 0.92980E-03 Markov E=    -398.9675915     t=   360558.8
Qu      91087 E=     -399.8256080808 steps=  400 RMS= 0.87108E-03 Markov E=    -398.9676051     t=   360559.9
Qu      91088 E=     -395.9194582492 steps=  476 RMS= 0.80498E-03 Markov E=    -399.8256081     t=   360561.4
Qu      91089 E=     -403.1303095323 steps=  868 RMS= 0.82421E-03 Markov E=    -399.8256081     t=   360564.6
Qu      91090 E=     -403.1302785738 steps=  329 RMS= 0.99664E-03 Markov E=    -403.1303095     t=   360565.4
Qu      91091 E=     -387.6757848986 steps=  510 RMS= 0.87160E-03 Markov E=    -403.1302786     t=   360567.0
Qu      91092 E=     -403.1302444450 steps=  347 RMS= 0.83398E-03 Markov E=    -403.1302786     t=   360567.9
Qu      91093 E=     2977.7185244021 steps=  707 RMS= 0.80820E-03 Markov E=    -403.1302444     t=   360570.4
Qu      91094 E=     -398.9675762026 steps=  341 RMS= 0.96177E-03 Markov E=    -403.1302444     t=   360571.2
Qu      91095 E=     -388.6097144966 steps=  585 RMS= 0.62223E-03 Markov E=    -403.1302444     t=   360573.1
Qu      91096 E=     -387.4141876419 steps=  488 RMS= 0.99844E-03 Markov E=    -403.1302444     t=   360574.6
Qu      91097 E=     -390.3135515479 steps=  390 RMS= 0.87952E-03 Markov E=    -403.1302444     t=   360575.6
Qu      91098 E=     -391.5645020058 steps=  853 RMS= 0.75403E-03 Markov E=    -403.1302444     t=   360578.7
Qu      91099 E=     -403.1302956549 steps=  409 RMS= 0.97156E-03 Markov E=    -403.1302444     t=   360579.8
Qu      91100 E=     -403.1302828656 steps=  386 RMS= 0.91077E-03 Markov E=    -403.1302957     t=   360580.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      91101 E=     -403.6074159725 steps=  480 RMS= 0.98499E-03 Markov E=    -403.1302829     t=   360582.4
Qu      91102 E=     -391.4827012859 steps=  344 RMS= 0.95435E-03 Markov E=    -403.6074160     t=   360583.3
Qu      91103 E=     -402.0274154359 steps=  356 RMS= 0.98505E-03 Markov E=    -403.6074160     t=   360584.2
Qu      91104 E=     -394.5158495675 steps=  721 RMS= 0.93324E-03 Markov E=    -402.0274154     t=   360586.7
Qu      91105 E=     2113.3731198984 steps=  830 RMS= 0.82853E-03 Markov E=    -402.0274154     t=   360589.7
Qu      91106 E=     -399.8256242689 steps=  572 RMS= 0.81118E-03 Markov E=    -402.0274154     t=   360591.6
Qu      91107 E=     -386.0781914748 steps=  739 RMS= 0.84612E-03 Markov E=    -402.0274154     t=   360594.1
Qu      91108 E=     -394.5121575725 steps=  612 RMS= 0.92439E-03 Markov E=    -402.0274154     t=   360596.1
Qu      91109 E=     -394.5121417670 steps=  645 RMS= 0.82573E-03 Markov E=    -402.0274154     t=   360598.3
Qu      91110 E=     -401.8019287342 steps=  449 RMS= 0.97903E-03 Markov E=    -402.0274154     t=   360599.6
Qu      91111 E=     2102.5434998643 steps=  566 RMS= 0.96249E-03 Markov E=    -402.0274154     t=   360601.4
Qu      91112 E=   147668.8088419405 steps= 5136 RMS= 0.90561E-03 Markov E=    -402.0274154     t=   360624.4
Qu      91113 E=     -399.8256384069 steps=  478 RMS= 0.98606E-03 Markov E=    -402.0274154     t=   360625.8
Qu      91114 E=     -387.5425246256 steps=  621 RMS= 0.85654E-03 Markov E=    -402.0274154     t=   360627.9
Qu      91115 E=     -403.6074146402 steps=  364 RMS= 0.98237E-03 Markov E=    -402.0274154     t=   360628.8
Qu      91116 E=     -390.3135762254 steps=  505 RMS= 0.89552E-03 Markov E=    -403.6074146     t=   360630.4
Qu      91117 E=     -399.8256384698 steps=  526 RMS= 0.80371E-03 Markov E=    -403.6074146     t=   360632.0
Qu      91118 E=     -394.4577843529 steps=  683 RMS= 0.91544E-03 Markov E=    -403.6074146     t=   360634.3
Qu      91119 E=     -395.9195323997 steps=  622 RMS= 0.71972E-03 Markov E=    -403.6074146     t=   360636.4
WARNING - Quench   91120  did not converge
Qu      91120 E=  1008596.5028996140 steps=10000 RMS= 0.32368E-01 Markov E=    -403.6074146     t=   360682.6
Qu      91121 E=     -392.0479237466 steps=  672 RMS= 0.72820E-03 Markov E=    -403.6074146     t=   360684.9
Qu      91122 E=     -391.6972066781 steps=  783 RMS= 0.77522E-03 Markov E=    -403.6074146     t=   360687.6
Qu      91123 E=     -403.6073511663 steps=  367 RMS= 0.99321E-03 Markov E=    -403.6074146     t=   360688.5
Qu      91124 E=     -398.9797360808 steps=  796 RMS= 0.97967E-03 Markov E=    -403.6073512     t=   360691.4
Qu      91125 E=     -383.3530723980 steps=  411 RMS= 0.85879E-03 Markov E=    -403.6073512     t=   360692.5
Qu      91126 E=     -388.5359256095 steps=  705 RMS= 0.83323E-03 Markov E=    -403.6073512     t=   360695.0
Qu      91127 E=     -402.7263448987 steps=  420 RMS= 0.93451E-03 Markov E=    -403.6073512     t=   360696.2
Qu      91128 E=     -396.1290902916 steps=  476 RMS= 0.84368E-03 Markov E=    -403.6073512     t=   360697.5
Qu      91129 E=     -388.2725746027 steps=  693 RMS= 0.89503E-03 Markov E=    -403.6073512     t=   360699.9
Qu      91130 E=     -386.0536533832 steps=  784 RMS= 0.90320E-03 Markov E=    -403.6073512     t=   360702.6
Qu      91131 E=     -395.5401124450 steps=  526 RMS= 0.92534E-03 Markov E=    -403.6073512     t=   360704.3
Qu      91132 E=     -399.8256328189 steps=  400 RMS= 0.84033E-03 Markov E=    -403.6073512     t=   360705.4
Qu      91133 E=     -392.0476720893 steps=  706 RMS= 0.76227E-03 Markov E=    -403.6073512     t=   360707.8
Qu      91134 E=     -385.3828079909 steps= 1126 RMS= 0.69807E-03 Markov E=    -403.6073512     t=   360712.1
Qu      91135 E=     -403.0740625415 steps=  470 RMS= 0.99437E-03 Markov E=    -403.6073512     t=   360713.5
Qu      91136 E=     -387.9628857243 steps=  648 RMS= 0.94602E-03 Markov E=    -403.6073512     t=   360715.6
Qu      91137 E=     -395.8608269624 steps=  835 RMS= 0.94297E-03 Markov E=    -403.6073512     t=   360718.5
Qu      91138 E=     -398.6624423548 steps=  700 RMS= 0.66711E-03 Markov E=    -403.6073512     t=   360720.9
Qu      91139 E=     -388.1904535221 steps=  527 RMS= 0.99619E-03 Markov E=    -403.6073512     t=   360722.6
Qu      91140 E=     -394.0796160279 steps=  751 RMS= 0.78649E-03 Markov E=    -403.6073512     t=   360725.1
Qu      91141 E=     -396.1794759144 steps=  518 RMS= 0.94779E-03 Markov E=    -403.6073512     t=   360726.7
Qu      91142 E=     -403.6074198860 steps=  377 RMS= 0.96860E-03 Markov E=    -403.6073512     t=   360727.7
Qu      91143 E=     -386.8152098704 steps=  508 RMS= 0.95135E-03 Markov E=    -403.6074199     t=   360729.2
Qu      91144 E=     -395.3118962536 steps=  493 RMS= 0.74765E-03 Markov E=    -403.6074199     t=   360730.7
Qu      91145 E=   147603.6958277487 steps= 4339 RMS= 0.65950E-03 Markov E=    -403.6074199     t=   360749.8
Qu      91146 E=     -398.4225578917 steps=  564 RMS= 0.95231E-03 Markov E=    -403.6074199     t=   360751.5
Qu      91147 E=     -395.9516136155 steps=  741 RMS= 0.75306E-03 Markov E=    -403.6074199     t=   360754.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91148  did not converge
Qu      91148 E=  1264659.1061473520 steps= 9969 RMS= 0.61472E-01 Markov E=    -403.6074199     t=   360799.7
Qu      91149 E=     -403.0739659924 steps=  367 RMS= 0.88466E-03 Markov E=    -403.6074199     t=   360800.7
Qu      91150 E=     -395.0363619359 steps=  997 RMS= 0.80962E-03 Markov E=    -403.0739660     t=   360804.4
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      91151 E=     -398.9675881213 steps=  381 RMS= 0.95111E-03 Markov E=    -403.0739660     t=   360805.4
Qu      91152 E=     -398.9675785819 steps=  433 RMS= 0.89937E-03 Markov E=    -403.0739660     t=   360806.6
Qu      91153 E=     -398.9612913919 steps=  500 RMS= 0.99582E-03 Markov E=    -403.0739660     t=   360808.1
Qu      91154 E=     -403.0740481765 steps=  401 RMS= 0.94575E-03 Markov E=    -403.0739660     t=   360809.2
Qu      91155 E=     -403.1302926912 steps=  406 RMS= 0.96917E-03 Markov E=    -403.0740482     t=   360810.3
Qu      91156 E=     -403.1302508630 steps=  379 RMS= 0.95304E-03 Markov E=    -403.1302927     t=   360811.4
Qu      91157 E=     -400.6742840002 steps=  423 RMS= 0.98534E-03 Markov E=    -403.1302509     t=   360812.5
Qu      91158 E=     -402.1674052822 steps=  870 RMS= 0.97561E-03 Markov E=    -403.1302509     t=   360815.7
Qu      91159 E=     -402.1674015997 steps=  525 RMS= 0.91850E-03 Markov E=    -402.1674053     t=   360817.3
Qu      91160 E=     -391.9516290842 steps=  419 RMS= 0.87370E-03 Markov E=    -402.1674016     t=   360818.5
Qu      91161 E=     -397.7476607640 steps=  475 RMS= 0.92226E-03 Markov E=    -402.1674016     t=   360819.9
Qu      91162 E=     -393.2327684918 steps=  574 RMS= 0.96148E-03 Markov E=    -402.1674016     t=   360821.8
Qu      91163 E=     -391.2609438975 steps=  709 RMS= 0.82852E-03 Markov E=    -402.1674016     t=   360824.2
Qu      91164 E=     -384.0825798398 steps=  482 RMS= 0.93973E-03 Markov E=    -402.1674016     t=   360825.6
Qu      91165 E=     -402.7263605377 steps=  500 RMS= 0.76986E-03 Markov E=    -402.1674016     t=   360827.1
Qu      91166 E=     -397.7476414721 steps=  808 RMS= 0.80422E-03 Markov E=    -402.7263605     t=   360830.0
Qu      91167 E=     -402.7263398395 steps=  345 RMS= 0.93556E-03 Markov E=    -402.7263605     t=   360831.0
Qu      91168 E=     -401.1932297686 steps=  339 RMS= 0.88957E-03 Markov E=    -402.7263398     t=   360831.8
Qu      91169 E=     -402.7263427484 steps=  394 RMS= 0.98982E-03 Markov E=    -401.1932298     t=   360832.9
Qu      91170 E=     -402.7263468548 steps=  332 RMS= 0.87154E-03 Markov E=    -402.7263427     t=   360833.8
Qu      91171 E=     -399.1859103994 steps=  448 RMS= 0.79445E-03 Markov E=    -402.7263469     t=   360835.1
Qu      91172 E=     -390.5336483813 steps=  365 RMS= 0.93328E-03 Markov E=    -399.1859104     t=   360836.1
Qu      91173 E=     -399.4674667706 steps=  819 RMS= 0.99604E-03 Markov E=    -399.1859104     t=   360838.9
Qu      91174 E=     -400.6259734252 steps=  451 RMS= 0.76558E-03 Markov E=    -399.4674668     t=   360840.3
Qu      91175 E=     -400.6259675165 steps=  348 RMS= 0.86074E-03 Markov E=    -400.6259734     t=   360841.2
Qu      91176 E=     -400.6259413844 steps=  365 RMS= 0.96334E-03 Markov E=    -400.6259675     t=   360842.2
Qu      91177 E=     -396.2970959250 steps=  637 RMS= 0.98800E-03 Markov E=    -400.6259414     t=   360844.3
Qu      91178 E=     -400.6259469133 steps=  333 RMS= 0.94641E-03 Markov E=    -400.6259414     t=   360845.2
Qu      91179 E=     -400.4549242974 steps=  723 RMS= 0.86805E-03 Markov E=    -400.6259469     t=   360847.6
Qu      91180 E=     -403.8404317435 steps=  835 RMS= 0.99583E-03 Markov E=    -400.4549243     t=   360850.6
Qu      91181 E=     -403.8190013810 steps=  651 RMS= 0.98038E-03 Markov E=    -403.8404317     t=   360852.8
Qu      91182 E=     -384.4546316259 steps=  853 RMS= 0.91786E-03 Markov E=    -403.8190014     t=   360855.9
Qu      91183 E=     -389.6215754998 steps=  888 RMS= 0.46220E-03 Markov E=    -403.8190014     t=   360859.2
Qu      91184 E=     -391.2626376670 steps=  934 RMS= 0.99960E-03 Markov E=    -403.8190014     t=   360862.6
Qu      91185 E=     -391.9926717238 steps=  565 RMS= 0.77744E-03 Markov E=    -403.8190014     t=   360864.4
Qu      91186 E=     -400.5809436896 steps=  396 RMS= 0.68159E-03 Markov E=    -403.8190014     t=   360865.5
Qu      91187 E=     -404.9358660669 steps=  558 RMS= 0.98090E-03 Markov E=    -403.8190014     t=   360867.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91188  did not converge
Qu      91188 E=   407363.8988065869 steps= 5915 RMS= 0.60703E-02 Markov E=    -404.9358661     t=   360894.5
Qu      91189 E=     -401.6568510961 steps=  469 RMS= 0.90879E-03 Markov E=    -404.9358661     t=   360895.9
Qu      91190 E=     -404.9358385047 steps=  408 RMS= 0.96262E-03 Markov E=    -404.9358661     t=   360897.1
Qu      91191 E=     -404.7275760291 steps=  605 RMS= 0.74625E-03 Markov E=    -404.9358385     t=   360899.1
Qu      91192 E=     -404.7275873933 steps=  530 RMS= 0.82417E-03 Markov E=    -404.7275760     t=   360900.8
Qu      91193 E=     -404.7275748799 steps=  385 RMS= 0.83884E-03 Markov E=    -404.7275874     t=   360901.9
Qu      91194 E=     -407.6884660384 steps=  469 RMS= 0.94095E-03 Markov E=    -404.7275749     t=   360903.3
Qu      91195 E=     -404.3561972974 steps=  523 RMS= 0.93033E-03 Markov E=    -407.6884660     t=   360904.9
Qu      91196 E=     -408.0626081474 steps=  376 RMS= 0.85605E-03 Markov E=    -407.6884660     t=   360905.9
Qu      91197 E=     -408.0626484047 steps=  669 RMS= 0.78005E-03 Markov E=    -408.0626081     t=   360908.2
Qu      91198 E=     -408.0625905140 steps=  326 RMS= 0.86946E-03 Markov E=    -408.0626484     t=   360909.0
Qu      91199 E=     -404.7275784041 steps=  500 RMS= 0.94378E-03 Markov E=    -408.0625905     t=   360910.6
Qu      91200 E=     -408.0625964277 steps=  338 RMS= 0.89691E-03 Markov E=    -408.0625905     t=   360911.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      91201 E=     -392.4688428644 steps=  447 RMS= 0.93213E-03 Markov E=    -408.0625964     t=   360912.9
Qu      91202 E=     -404.9358722097 steps=  506 RMS= 0.93773E-03 Markov E=    -408.0625964     t=   360914.4
Qu      91203 E=     -407.8644289975 steps=  400 RMS= 0.92581E-03 Markov E=    -408.0625964     t=   360915.5
Qu      91204 E=     -408.0626099848 steps=  715 RMS= 0.74187E-03 Markov E=    -407.8644290     t=   360918.0
Qu      91205 E=     -388.0433094818 steps=  466 RMS= 0.95304E-03 Markov E=    -408.0626100     t=   360919.4
Qu      91206 E=     -404.9358597027 steps=  319 RMS= 0.96054E-03 Markov E=    -408.0626100     t=   360920.2
Qu      91207 E=     -408.0626164346 steps=  542 RMS= 0.78851E-03 Markov E=    -408.0626100     t=   360921.9
Qu      91208 E=     -394.4667575060 steps=  437 RMS= 0.87650E-03 Markov E=    -408.0626164     t=   360923.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91209  did not converge
Qu      91209 E=   407362.2225931032 steps= 5818 RMS= 0.13700E-02 Markov E=    -408.0626164     t=   360949.8
Qu      91210 E=     -404.9358727183 steps=  370 RMS= 0.76127E-03 Markov E=    -408.0626164     t=   360950.8
Qu      91211 E=     -397.5165941035 steps=  416 RMS= 0.76769E-03 Markov E=    -408.0626164     t=   360952.0
Qu      91212 E=     -405.7078277323 steps=  482 RMS= 0.94190E-03 Markov E=    -408.0626164     t=   360953.4
Qu      91213 E=     -398.7648081552 steps=  419 RMS= 0.92534E-03 Markov E=    -408.0626164     t=   360954.6
Qu      91214 E=     -404.9358618947 steps=  739 RMS= 0.93087E-03 Markov E=    -408.0626164     t=   360957.2
Qu      91215 E=     -408.0626074049 steps=  361 RMS= 0.99182E-03 Markov E=    -408.0626164     t=   360958.2
Qu      91216 E=     -408.0625955399 steps=  325 RMS= 0.90072E-03 Markov E=    -408.0626074     t=   360959.0
Qu      91217 E=     -408.4094207568 steps=  656 RMS= 0.98890E-03 Markov E=    -408.0625955     t=   360961.3
Qu      91218 E=     -405.0552057168 steps=  543 RMS= 0.98502E-03 Markov E=    -408.4094208     t=   360963.0
Qu      91219 E=     -405.0552120241 steps=  390 RMS= 0.82110E-03 Markov E=    -405.0552057     t=   360964.1
Qu      91220 E=     -385.7130367946 steps=  731 RMS= 0.79636E-03 Markov E=    -405.0552120     t=   360966.7
Qu      91221 E=     -405.0552026477 steps=  354 RMS= 0.98077E-03 Markov E=    -405.0552120     t=   360967.7
Qu      91222 E=     -400.4439734866 steps=  380 RMS= 0.92828E-03 Markov E=    -405.0552026     t=   360968.7
Qu      91223 E=     -405.7590688565 steps=  501 RMS= 0.90981E-03 Markov E=    -405.0552026     t=   360970.2
Qu      91224 E=     -405.7590691246 steps=  456 RMS= 0.98856E-03 Markov E=    -405.7590689     t=   360971.6
Qu      91225 E=     -401.9523713284 steps=  478 RMS= 0.96714E-03 Markov E=    -405.7590691     t=   360972.9
Qu      91226 E=     -398.4209972384 steps=  640 RMS= 0.83096E-03 Markov E=    -405.7590691     t=   360975.1
Qu      91227 E=     -405.0551708018 steps=  358 RMS= 0.90787E-03 Markov E=    -405.7590691     t=   360976.1
Qu      91228 E=     -401.5235537317 steps=  608 RMS= 0.92397E-03 Markov E=    -405.7590691     t=   360978.1
Qu      91229 E=     -380.4855256071 steps=  540 RMS= 0.96309E-03 Markov E=    -405.7590691     t=   360979.8
Qu      91230 E=     -396.6126633271 steps=  702 RMS= 0.90807E-03 Markov E=    -405.7590691     t=   360982.2
Qu      91231 E=     -383.6820375351 steps=  724 RMS= 0.96843E-03 Markov E=    -405.7590691     t=   360984.8
Qu      91232 E=     -405.7590440167 steps=  486 RMS= 0.88774E-03 Markov E=    -405.7590691     t=   360986.2
Qu      91233 E=   147668.3540827321 steps= 3094 RMS= 0.89679E-03 Markov E=    -405.7590440     t=   360999.8
Qu      91234 E=     -405.7590610349 steps=  319 RMS= 0.79466E-03 Markov E=    -405.7590440     t=   361000.6
Qu      91235 E=     -400.9010764700 steps=  506 RMS= 0.96315E-03 Markov E=    -405.7590610     t=   361002.2
Qu      91236 E=     -400.9011061381 steps=  463 RMS= 0.89549E-03 Markov E=    -400.9010765     t=   361003.5
Qu      91237 E=     -400.9016404739 steps=  488 RMS= 0.81769E-03 Markov E=    -400.9011061     t=   361005.0
Qu      91238 E=     -405.7590704868 steps=  563 RMS= 0.99566E-03 Markov E=    -400.9016405     t=   361006.8
Qu      91239 E=     -394.1414180653 steps=  513 RMS= 0.95947E-03 Markov E=    -405.7590705     t=   361008.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91240  did not converge
Qu      91240 E=     1553.1602705640 steps=  993 RMS= 0.36006E-02 Markov E=    -405.7590705     t=   361012.1
Qu      91241 E=     -401.5408975125 steps=  412 RMS= 0.98307E-03 Markov E=    -405.7590705     t=   361013.3
Qu      91242 E=     -397.1795952809 steps=  588 RMS= 0.93824E-03 Markov E=    -405.7590705     t=   361015.2
Qu      91243 E=     -386.9488292895 steps=  521 RMS= 0.98704E-03 Markov E=    -405.7590705     t=   361016.9
Qu      91244 E=     -391.1190540109 steps=  427 RMS= 0.83217E-03 Markov E=    -405.7590705     t=   361018.1
Qu      91245 E=     -402.9407660236 steps=  676 RMS= 0.98237E-03 Markov E=    -405.7590705     t=   361020.4
Qu      91246 E=     -401.4601222845 steps=  416 RMS= 0.91664E-03 Markov E=    -405.7590705     t=   361021.6
Qu      91247 E=     -401.5408966593 steps=  551 RMS= 0.79232E-03 Markov E=    -405.7590705     t=   361023.4
Qu      91248 E=     -395.5687911276 steps=  528 RMS= 0.92459E-03 Markov E=    -405.7590705     t=   361025.0
Qu      91249 E=     -397.4636716651 steps=  712 RMS= 0.84600E-03 Markov E=    -405.7590705     t=   361027.5
Qu      91250 E=     -409.0245913172 steps=  396 RMS= 0.93363E-03 Markov E=    -405.7590705     t=   361028.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      91251 E=     -401.5408998581 steps=  516 RMS= 0.93538E-03 Markov E=    -409.0245913     t=   361030.2
Qu      91252 E=     -395.8744562569 steps=  414 RMS= 0.94113E-03 Markov E=    -409.0245913     t=   361031.4
Qu      91253 E=     -396.2820911985 steps=  792 RMS= 0.90160E-03 Markov E=    -409.0245913     t=   361034.1
Qu      91254 E=     -398.4210033400 steps=  592 RMS= 0.96319E-03 Markov E=    -409.0245913     t=   361036.1
Qu      91255 E=     -409.0245619806 steps=  356 RMS= 0.79147E-03 Markov E=    -409.0245913     t=   361037.0
Qu      91256 E=     -400.9010950036 steps=  653 RMS= 0.99589E-03 Markov E=    -409.0245620     t=   361039.2
Qu      91257 E=     -409.0805009007 steps=  426 RMS= 0.95498E-03 Markov E=    -409.0245620     t=   361040.4
Qu      91258 E=     -409.0804755932 steps=  310 RMS= 0.99267E-03 Markov E=    -409.0805009     t=   361041.2
Qu      91259 E=     -401.5408954222 steps=  548 RMS= 0.95950E-03 Markov E=    -409.0804756     t=   361042.9
Qu      91260 E=     -409.0804915733 steps=  395 RMS= 0.99169E-03 Markov E=    -409.0804756     t=   361044.0
Qu      91261 E=     -389.8828963346 steps=  837 RMS= 0.88154E-03 Markov E=    -409.0804916     t=   361047.1
Qu      91262 E=     -405.7590560427 steps=  424 RMS= 0.86051E-03 Markov E=    -409.0804916     t=   361048.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91263  did not converge
Qu      91263 E=   912831.4371788984 steps= 7060 RMS= 0.49055E-02 Markov E=    -409.0804916     t=   361080.5
Qu      91264 E=     -405.7590344041 steps=  458 RMS= 0.88864E-03 Markov E=    -409.0804916     t=   361081.9
Qu      91265 E=     -407.6794817953 steps=  468 RMS= 0.99118E-03 Markov E=    -409.0804916     t=   361083.3
Qu      91266 E=     -409.3209317380 steps=  402 RMS= 0.89059E-03 Markov E=    -409.0804916     t=   361084.4
Qu      91267 E=     -397.0292808601 steps=  453 RMS= 0.99460E-03 Markov E=    -409.3209317     t=   361085.7
Qu      91268 E=     -397.0292859677 steps=  493 RMS= 0.93569E-03 Markov E=    -409.3209317     t=   361087.1
Qu      91269 E=     -409.3209195997 steps=  363 RMS= 0.94878E-03 Markov E=    -409.3209317     t=   361088.1
Qu      91270 E=     -400.6161006623 steps=  523 RMS= 0.80269E-03 Markov E=    -409.3209196     t=   361089.7
Qu      91271 E=     -409.3209766881 steps=  320 RMS= 0.93154E-03 Markov E=    -409.3209196     t=   361090.5
Qu      91272 E=     -391.8673047689 steps=  569 RMS= 0.90294E-03 Markov E=    -409.3209767     t=   361092.3
Qu      91273 E=     -405.7590706071 steps=  473 RMS= 0.80050E-03 Markov E=    -409.3209767     t=   361093.8
Qu      91274 E=     1552.2623776126 steps=  844 RMS= 0.72477E-03 Markov E=    -409.3209767     t=   361096.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91275  did not converge
Qu      91275 E=   418584.2968217579 steps= 6067 RMS= 0.25106E-02 Markov E=    -409.3209767     t=   361124.0
Qu      91276 E=     -409.3209699545 steps=  316 RMS= 0.75839E-03 Markov E=    -409.3209767     t=   361124.8
Qu      91277 E=     -398.0142503735 steps=  687 RMS= 0.85122E-03 Markov E=    -409.3209700     t=   361127.1
Qu      91278 E=     -391.6516755435 steps=  698 RMS= 0.99646E-03 Markov E=    -409.3209700     t=   361129.4
Qu      91279 E=     -398.2536438394 steps=  411 RMS= 0.89761E-03 Markov E=    -409.3209700     t=   361130.6
Qu      91280 E=     -405.5749223616 steps=  495 RMS= 0.90753E-03 Markov E=    -409.3209700     t=   361132.1
Qu      91281 E=     -409.3209977243 steps=  422 RMS= 0.79550E-03 Markov E=    -409.3209700     t=   361133.3
Qu      91282 E=     -409.3209848554 steps=  366 RMS= 0.69952E-03 Markov E=    -409.3209977     t=   361134.2
Qu      91283 E=     -409.3209650541 steps=  364 RMS= 0.99948E-03 Markov E=    -409.3209849     t=   361135.2
Qu      91284 E=     -402.2140011878 steps=  488 RMS= 0.84933E-03 Markov E=    -409.3209651     t=   361136.7
Qu      91285 E=     -396.8318516147 steps=  705 RMS= 0.81828E-03 Markov E=    -409.3209651     t=   361139.1
Qu      91286 E=     -400.4310219890 steps=  650 RMS= 0.73046E-03 Markov E=    -409.3209651     t=   361141.3
Qu      91287 E=     -397.8699901620 steps=  503 RMS= 0.93608E-03 Markov E=    -409.3209651     t=   361142.8
Qu      91288 E=     -405.7590505250 steps=  474 RMS= 0.81393E-03 Markov E=    -409.3209651     t=   361144.2
Qu      91289 E=     -404.5885697280 steps=  590 RMS= 0.89180E-03 Markov E=    -409.3209651     t=   361146.1
Qu      91290 E=     -397.9352928957 steps=  617 RMS= 0.98921E-03 Markov E=    -409.3209651     t=   361148.2
Qu      91291 E=     -393.3008913892 steps=  553 RMS= 0.91273E-03 Markov E=    -409.3209651     t=   361150.0
Qu      91292 E=     -409.3209823978 steps=  394 RMS= 0.88241E-03 Markov E=    -409.3209651     t=   361151.1
Qu      91293 E=     -400.6219345361 steps=  675 RMS= 0.69825E-03 Markov E=    -409.3209824     t=   361153.4
Qu      91294 E=     -400.7251798323 steps=  544 RMS= 0.99062E-03 Markov E=    -409.3209824     t=   361155.1
Qu      91295 E=     -404.6264760360 steps=  546 RMS= 0.99902E-03 Markov E=    -409.3209824     t=   361156.9
Qu      91296 E=     -409.1404040285 steps=  381 RMS= 0.88319E-03 Markov E=    -409.3209824     t=   361157.9
Qu      91297 E=     -400.0934282135 steps=  770 RMS= 0.77917E-03 Markov E=    -409.1404040     t=   361160.5
Qu      91298 E=     -409.3209776371 steps=  355 RMS= 0.72621E-03 Markov E=    -409.1404040     t=   361161.4
Qu      91299 E=     -399.8850040198 steps=  470 RMS= 0.95231E-03 Markov E=    -409.3209776     t=   361162.8
Qu      91300 E=     -396.8318139725 steps=  456 RMS= 0.91032E-03 Markov E=    -409.3209776     t=   361164.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      91301 E=     -400.9729931396 steps=  508 RMS= 0.82285E-03 Markov E=    -409.3209776     t=   361165.8
Qu      91302 E=     -409.3209510689 steps=  367 RMS= 0.96040E-03 Markov E=    -409.3209776     t=   361166.7
Qu      91303 E=     -404.6203623620 steps=  682 RMS= 0.77368E-03 Markov E=    -409.3209511     t=   361169.0
Qu      91304 E=     -404.4421765593 steps=  570 RMS= 0.94160E-03 Markov E=    -409.3209511     t=   361170.9
Qu      91305 E=     -392.2382612347 steps=  729 RMS= 0.87418E-03 Markov E=    -409.3209511     t=   361173.5
Qu      91306 E=     -392.7780833314 steps=  809 RMS= 0.77451E-03 Markov E=    -409.3209511     t=   361176.2
WARNING - Quench   91307  did not converge
Qu      91307 E=  1740586.2825581390 steps=10000 RMS=  2.0820     Markov E=    -409.3209511     t=   361222.0
Qu      91308 E=     -398.7281873766 steps=  586 RMS= 0.94478E-03 Markov E=    -409.3209511     t=   361223.9
Qu      91309 E=     -397.0292892405 steps=  407 RMS= 0.78323E-03 Markov E=    -409.3209511     t=   361225.0
Qu      91310 E=     -401.0449754685 steps=  495 RMS= 0.94842E-03 Markov E=    -409.3209511     t=   361226.5
Qu      91311 E=     -398.2536284365 steps=  457 RMS= 0.97641E-03 Markov E=    -409.3209511     t=   361227.8
Qu      91312 E=     -404.5885108525 steps=  547 RMS= 0.96946E-03 Markov E=    -409.3209511     t=   361229.5
Qu      91313 E=     -393.1971412892 steps= 1060 RMS= 0.80186E-03 Markov E=    -409.3209511     t=   361233.5
Qu      91314 E=     -394.9421684653 steps=  590 RMS= 0.94738E-03 Markov E=    -409.3209511     t=   361235.4
Qu      91315 E=     -398.4830876078 steps=  554 RMS= 0.77622E-03 Markov E=    -409.3209511     t=   361237.2
Qu      91316 E=     -401.5645985340 steps=  309 RMS= 0.93160E-03 Markov E=    -409.3209511     t=   361237.9
Qu      91317 E=     -400.8837966696 steps=  423 RMS= 0.99717E-03 Markov E=    -409.3209511     t=   361239.2
Qu      91318 E=     -392.5211614655 steps=  565 RMS= 0.96127E-03 Markov E=    -409.3209511     t=   361241.0
Qu      91319 E=     -397.0292910439 steps=  530 RMS= 0.87089E-03 Markov E=    -409.3209511     t=   361242.6
Qu      91320 E=     -399.7677921517 steps=  590 RMS= 0.77269E-03 Markov E=    -409.3209511     t=   361244.6
Qu      91321 E=     -409.0805053219 steps=  441 RMS= 0.89609E-03 Markov E=    -409.3209511     t=   361245.8
Qu      91322 E=     -393.1439769415 steps=  539 RMS= 0.95858E-03 Markov E=    -409.0805053     t=   361247.5
Qu      91323 E=     -391.6397742427 steps=  497 RMS= 0.92998E-03 Markov E=    -409.0805053     t=   361249.0
Qu      91324 E=     -395.7960885898 steps=  722 RMS= 0.84713E-03 Markov E=    -409.0805053     t=   361251.5
Qu      91325 E=     -409.0807224868 steps=  633 RMS= 0.97700E-03 Markov E=    -409.0805053     t=   361253.6
Qu      91326 E=     -405.7590706585 steps=  632 RMS= 0.94872E-03 Markov E=    -409.0807225     t=   361255.7
Qu      91327 E=     -409.3209818996 steps=  307 RMS= 0.85520E-03 Markov E=    -409.0807225     t=   361256.5
Qu      91328 E=     -405.7590546130 steps=  437 RMS= 0.77562E-03 Markov E=    -409.3209819     t=   361257.8
Qu      91329 E=     -409.3209671805 steps=  428 RMS= 0.95980E-03 Markov E=    -409.3209819     t=   361259.0
Qu      91330 E=     -409.3209642269 steps=  345 RMS= 0.91461E-03 Markov E=    -409.3209672     t=   361259.9
Qu      91331 E=     -400.7253041218 steps=  679 RMS= 0.93455E-03 Markov E=    -409.3209642     t=   361262.1
Qu      91332 E=     -382.7663350668 steps=  756 RMS= 0.94345E-03 Markov E=    -409.3209642     t=   361264.9
Qu      91333 E=     -404.5885136954 steps=  495 RMS= 0.99828E-03 Markov E=    -409.3209642     t=   361266.4
Qu      91334 E=     -409.3209737366 steps=  420 RMS= 0.87841E-03 Markov E=    -409.3209642     t=   361267.5
Qu      91335 E=     -401.8243320765 steps=  750 RMS= 0.95044E-03 Markov E=    -409.3209737     t=   361270.3
Qu      91336 E=     -393.3446850058 steps=  501 RMS= 0.94594E-03 Markov E=    -409.3209737     t=   361271.8
Qu      91337 E=     -395.4272585146 steps=  606 RMS= 0.98549E-03 Markov E=    -409.3209737     t=   361273.8
Qu      91338 E=     -407.8963371155 steps=  355 RMS= 0.87791E-03 Markov E=    -409.3209737     t=   361274.7
Qu      91339 E=     -389.4843544918 steps= 1101 RMS= 0.99864E-03 Markov E=    -407.8963371     t=   361279.0
Qu      91340 E=     -409.1403853876 steps=  438 RMS= 0.98344E-03 Markov E=    -407.8963371     t=   361280.2
Qu      91341 E=     -400.9011232961 steps=  463 RMS= 0.73705E-03 Markov E=    -409.1403854     t=   361281.6
Qu      91342 E=     3329.6728970520 steps=  728 RMS= 0.94205E-03 Markov E=    -409.1403854     t=   361284.1
Qu      91343 E=     -402.2866642034 steps=  475 RMS= 0.97029E-03 Markov E=    -409.1403854     t=   361285.6
Qu      91344 E=     -396.8317958903 steps=  496 RMS= 0.85322E-03 Markov E=    -409.1403854     t=   361287.0
Qu      91345 E=     -404.8481073580 steps=  376 RMS= 0.97732E-03 Markov E=    -409.1403854     t=   361288.1
Qu      91346 E=     -405.7590666310 steps=  414 RMS= 0.69408E-03 Markov E=    -409.1403854     t=   361289.3
Qu      91347 E=     -407.5935986379 steps=  373 RMS= 0.96018E-03 Markov E=    -409.1403854     t=   361290.3
Qu      91348 E=     -397.6082819874 steps=  505 RMS= 0.89784E-03 Markov E=    -409.1403854     t=   361291.8
Qu      91349 E=     -405.7590586955 steps=  376 RMS= 0.82948E-03 Markov E=    -409.1403854     t=   361292.8
Qu      91350 E=     -405.0552122845 steps=  484 RMS= 0.64152E-03 Markov E=    -409.1403854     t=   361294.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      91351 E=     -396.0428835268 steps=  746 RMS= 0.89673E-03 Markov E=    -409.1403854     t=   361296.9
Qu      91352 E=     -393.3909338655 steps=  600 RMS= 0.87847E-03 Markov E=    -409.1403854     t=   361298.9
Qu      91353 E=     -405.7590609357 steps=  644 RMS= 0.97596E-03 Markov E=    -409.1403854     t=   361301.1
Qu      91354 E=     -405.7590728174 steps=  538 RMS= 0.88881E-03 Markov E=    -409.1403854     t=   361302.8
Qu      91355 E=     -401.5408777604 steps=  418 RMS= 0.94610E-03 Markov E=    -409.1403854     t=   361304.0
Qu      91356 E=     -409.1403942580 steps=  404 RMS= 0.95824E-03 Markov E=    -409.1403854     t=   361305.1
Qu      91357 E=     -400.7251801679 steps=  427 RMS= 0.78067E-03 Markov E=    -409.1403943     t=   361306.3
Qu      91358 E=     -409.1404078475 steps=  420 RMS= 0.98712E-03 Markov E=    -409.1403943     t=   361307.5
Qu      91359 E=     -407.8963518422 steps=  359 RMS= 0.95114E-03 Markov E=    -409.1404078     t=   361308.4
Qu      91360 E=     -407.8963668830 steps=  602 RMS= 0.61328E-03 Markov E=    -407.8963518     t=   361310.4
Qu      91361 E=     -399.1998090338 steps=  728 RMS= 0.59405E-03 Markov E=    -407.8963669     t=   361312.9
Qu      91362 E=     -399.9856460215 steps=  680 RMS= 0.94919E-03 Markov E=    -407.8963669     t=   361315.2
Qu      91363 E=     -407.8963472709 steps=  369 RMS= 0.73442E-03 Markov E=    -407.8963669     t=   361316.2
Qu      91364 E=     -399.3391900508 steps=  498 RMS= 0.99705E-03 Markov E=    -407.8963473     t=   361317.7
Qu      91365 E=     -399.9996730426 steps=  653 RMS= 0.66995E-03 Markov E=    -407.8963473     t=   361319.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91366  did not converge
Qu      91366 E=   557865.8708206126 steps= 3614 RMS= 0.26770E-02 Markov E=    -407.8963473     t=   361336.2
Qu      91367 E=     -399.9649800797 steps=  761 RMS= 0.99581E-03 Markov E=    -407.8963473     t=   361338.9
Qu      91368 E=     -399.6601567070 steps=  566 RMS= 0.90145E-03 Markov E=    -407.8963473     t=   361340.7
Qu      91369 E=     -399.9857972400 steps=  616 RMS= 0.77003E-03 Markov E=    -407.8963473     t=   361342.7
Qu      91370 E=     -409.3209797756 steps=  324 RMS= 0.95769E-03 Markov E=    -407.8963473     t=   361343.6
Qu      91371 E=     -398.2536280506 steps=  401 RMS= 0.94647E-03 Markov E=    -409.3209798     t=   361344.7
Qu      91372 E=     -397.0292691938 steps=  495 RMS= 0.77468E-03 Markov E=    -409.3209798     t=   361346.1
Qu      91373 E=     -404.5885132758 steps=  390 RMS= 0.82869E-03 Markov E=    -409.3209798     t=   361347.2
Qu      91374 E=     -407.8963528356 steps=  366 RMS= 0.87412E-03 Markov E=    -409.3209798     t=   361348.2
Qu      91375 E=     -401.5409205471 steps=  505 RMS= 0.82056E-03 Markov E=    -409.3209798     t=   361349.7
Qu      91376 E=     -409.3209658539 steps=  335 RMS= 0.84634E-03 Markov E=    -409.3209798     t=   361350.6
Qu      91377 E=     -400.7251917632 steps=  478 RMS= 0.93193E-03 Markov E=    -409.3209659     t=   361352.1
Qu      91378 E=     -409.3209617403 steps=  356 RMS= 0.96239E-03 Markov E=    -409.3209659     t=   361353.0
Qu      91379 E=     -388.8662828414 steps=  912 RMS= 0.70773E-03 Markov E=    -409.3209617     t=   361356.4
Qu      91380 E=     -409.0245960466 steps=  386 RMS= 0.93689E-03 Markov E=    -409.3209617     t=   361357.5
Qu      91381 E=     -403.0449842764 steps=  397 RMS= 0.98991E-03 Markov E=    -409.3209617     t=   361358.5
Qu      91382 E=     -404.3881082705 steps=  617 RMS= 0.86866E-03 Markov E=    -409.3209617     t=   361360.5
Qu      91383 E=     -409.3209671953 steps=  374 RMS= 0.99037E-03 Markov E=    -409.3209617     t=   361361.5
Qu      91384 E=     -404.9730251933 steps=  428 RMS= 0.99072E-03 Markov E=    -409.3209672     t=   361362.7
Qu      91385 E=     -373.8208461159 steps=  628 RMS= 0.81215E-03 Markov E=    -409.3209672     t=   361364.7
Qu      91386 E=     -399.8850273060 steps=  596 RMS= 0.88185E-03 Markov E=    -409.3209672     t=   361366.7
Qu      91387 E=     -404.5885106022 steps=  467 RMS= 0.87225E-03 Markov E=    -409.3209672     t=   361368.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91388  did not converge
Qu      91388 E=   418581.2593086202 steps= 6282 RMS= 0.14352E-01 Markov E=    -409.3209672     t=   361397.0
Qu      91389 E=     -409.3209641525 steps=  330 RMS= 0.93769E-03 Markov E=    -409.3209672     t=   361397.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91390  did not converge
Qu      91390 E=   942168.9663665416 steps= 9485 RMS= 0.12617E-01 Markov E=    -409.3209642     t=   361442.0
Qu      91391 E=     -392.5293927771 steps=  689 RMS= 0.84378E-03 Markov E=    -409.3209642     t=   361444.3
Qu      91392 E=     -400.5023853316 steps=  707 RMS= 0.85484E-03 Markov E=    -409.3209642     t=   361446.7
Qu      91393 E=     -392.2450947787 steps=  561 RMS= 0.91266E-03 Markov E=    -409.3209642     t=   361448.5
Qu      91394 E=     -410.2607024137 steps=  922 RMS= 0.92378E-03 Markov E=    -409.3209642     t=   361451.9
Qu      91395 E=     -409.1403610572 steps=  304 RMS= 0.93650E-03 Markov E=    -410.2607024     t=   361452.7
Qu      91396 E=     -401.5408536730 steps=  385 RMS= 0.81738E-03 Markov E=    -410.2607024     t=   361453.7
Qu      91397 E=     -399.0529390372 steps=  730 RMS= 0.76975E-03 Markov E=    -410.2607024     t=   361456.2
Qu      91398 E=     -401.5409092908 steps=  571 RMS= 0.86597E-03 Markov E=    -410.2607024     t=   361458.1
Qu      91399 E=     -399.9195363383 steps=  800 RMS= 0.89106E-03 Markov E=    -410.2607024     t=   361460.9
Qu      91400 E=     2092.2973741245 steps=  849 RMS= 0.57688E-03 Markov E=    -410.2607024     t=   361464.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      91401 E=     -398.3407489606 steps=  749 RMS= 0.93767E-03 Markov E=    -410.2607024     t=   361466.6
Qu      91402 E=     -409.1403919713 steps=  328 RMS= 0.99657E-03 Markov E=    -410.2607024     t=   361467.5
Qu      91403 E=     -407.8963473560 steps=  433 RMS= 0.92705E-03 Markov E=    -410.2607024     t=   361468.7
Qu      91404 E=     -399.3392292095 steps=  481 RMS= 0.76183E-03 Markov E=    -407.8963474     t=   361470.2
Qu      91405 E=     -391.5726177971 steps=  718 RMS= 0.96377E-03 Markov E=    -407.8963474     t=   361472.6
Qu      91406 E=     -407.8963421653 steps=  338 RMS= 0.93611E-03 Markov E=    -407.8963474     t=   361473.5
Qu      91407 E=     -409.3209711336 steps=  431 RMS= 0.96849E-03 Markov E=    -407.8963422     t=   361474.7
Qu      91408 E=     -409.3209735278 steps=  406 RMS= 0.93296E-03 Markov E=    -409.3209711     t=   361475.8
Qu      91409 E=     -400.7250849686 steps=  608 RMS= 0.99142E-03 Markov E=    -409.3209735     t=   361477.8
Qu      91410 E=     -409.0668950693 steps=  585 RMS= 0.99883E-03 Markov E=    -409.3209735     t=   361479.7
Qu      91411 E=     -404.5884889367 steps=  535 RMS= 0.97827E-03 Markov E=    -409.0668951     t=   361481.4
Qu      91412 E=     -389.8979080798 steps=  635 RMS= 0.66051E-03 Markov E=    -409.0668951     t=   361483.5
Qu      91413 E=     -409.3210142159 steps=  557 RMS= 0.85667E-03 Markov E=    -409.0668951     t=   361485.2
Qu      91414 E=     3287.4057130061 steps=  722 RMS= 0.76836E-03 Markov E=    -409.3210142     t=   361487.6
Qu      91415 E=     -404.5884621615 steps=  329 RMS= 0.86080E-03 Markov E=    -409.3210142     t=   361488.5
Qu      91416 E=     -397.0293040492 steps=  525 RMS= 0.64961E-03 Markov E=    -409.3210142     t=   361490.1
Qu      91417 E=     -400.7251131430 steps=  616 RMS= 0.90877E-03 Markov E=    -409.3210142     t=   361492.1
Qu      91418 E=     -390.6774572299 steps=  687 RMS= 0.83271E-03 Markov E=    -409.3210142     t=   361494.4
Qu      91419 E=     -409.3209618174 steps=  358 RMS= 0.97285E-03 Markov E=    -409.3210142     t=   361495.4
Qu      91420 E=     -405.7590603280 steps=  645 RMS= 0.80528E-03 Markov E=    -409.3209618     t=   361497.5
Qu      91421 E=     -409.3209772867 steps=  346 RMS= 0.96563E-03 Markov E=    -409.3209618     t=   361498.4
Qu      91422 E=     -401.5408896306 steps=  643 RMS= 0.92822E-03 Markov E=    -409.3209773     t=   361500.6
Qu      91423 E=     -409.1403944785 steps=  356 RMS= 0.95104E-03 Markov E=    -409.3209773     t=   361501.5
Qu      91424 E=     -401.2533912244 steps=  660 RMS= 0.86650E-03 Markov E=    -409.1403945     t=   361503.7
Qu      91425 E=     -402.1769337634 steps=  445 RMS= 0.83850E-03 Markov E=    -409.1403945     t=   361505.0
Qu      91426 E=     -409.3209785566 steps=  370 RMS= 0.83778E-03 Markov E=    -409.1403945     t=   361506.0
Qu      91427 E=     -409.3175747175 steps=  433 RMS= 0.98380E-03 Markov E=    -409.3209786     t=   361507.2
Qu      91428 E=     -400.7480005146 steps=  692 RMS= 0.89023E-03 Markov E=    -409.3175747     t=   361509.6
Qu      91429 E=     -404.5885061317 steps=  415 RMS= 0.78990E-03 Markov E=    -409.3175747     t=   361510.7
Qu      91430 E=     -392.7780805076 steps=  855 RMS= 0.81568E-03 Markov E=    -409.3175747     t=   361513.8
Qu      91431 E=     -400.7252059240 steps=  574 RMS= 0.75854E-03 Markov E=    -409.3175747     t=   361515.6
Qu      91432 E=     -398.4830948726 steps=  664 RMS= 0.83975E-03 Markov E=    -409.3175747     t=   361517.9
Qu      91433 E=     -409.3209698286 steps=  338 RMS= 0.78982E-03 Markov E=    -409.3175747     t=   361518.8
Qu      91434 E=     -409.3209696669 steps=  343 RMS= 0.99651E-03 Markov E=    -409.3209698     t=   361519.7
Qu      91435 E=     -396.0186115725 steps=  718 RMS= 0.92319E-03 Markov E=    -409.3209697     t=   361522.0
Qu      91436 E=     -396.0428887997 steps=  807 RMS= 0.81805E-03 Markov E=    -409.3209697     t=   361524.9
Qu      91437 E=     -398.2536471133 steps=  521 RMS= 0.62790E-03 Markov E=    -409.3209697     t=   361526.5
Qu      91438 E=     -409.3209561274 steps=  392 RMS= 0.95084E-03 Markov E=    -409.3209697     t=   361527.6
Qu      91439 E=     -398.2536202920 steps=  472 RMS= 0.95969E-03 Markov E=    -409.3209561     t=   361528.9
Qu      91440 E=     -394.4892249325 steps=  987 RMS= 0.93479E-03 Markov E=    -409.3209561     t=   361532.7
Qu      91441 E=     -409.3209516196 steps=  332 RMS= 0.98886E-03 Markov E=    -409.3209561     t=   361533.5
Qu      91442 E=     -405.7590640488 steps=  548 RMS= 0.84247E-03 Markov E=    -409.3209516     t=   361535.2
Qu      91443 E=     -407.8963547126 steps=  377 RMS= 0.97255E-03 Markov E=    -409.3209516     t=   361536.3
Qu      91444 E=     -398.4203907740 steps=  649 RMS= 0.77535E-03 Markov E=    -409.3209516     t=   361538.4
Qu      91445 E=     -409.3209746437 steps=  341 RMS= 0.99131E-03 Markov E=    -409.3209516     t=   361539.3
Qu      91446 E=     -409.0669097813 steps=  415 RMS= 0.99626E-03 Markov E=    -409.3209746     t=   361540.5
Qu      91447 E=     -404.5885700079 steps=  594 RMS= 0.86557E-03 Markov E=    -409.0669098     t=   361542.4
Qu      91448 E=   147600.8213489564 steps= 3000 RMS= 0.89633E-03 Markov E=    -409.0669098     t=   361555.5
Qu      91449 E=     -409.0668826757 steps=  390 RMS= 0.91708E-03 Markov E=    -409.0669098     t=   361556.6
Qu      91450 E=     -403.8367543621 steps=  454 RMS= 0.81021E-03 Markov E=    -409.0668827     t=   361557.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      91451 E=     -405.7590682278 steps=  543 RMS= 0.98166E-03 Markov E=    -409.0668827     t=   361559.6
Qu      91452 E=     -404.5780412771 steps=  395 RMS= 0.97620E-03 Markov E=    -409.0668827     t=   361560.7
Qu      91453 E=     -409.0668954905 steps=  615 RMS= 0.95951E-03 Markov E=    -409.0668827     t=   361562.7
Qu      91454 E=     -395.5609447539 steps=  688 RMS= 0.82893E-03 Markov E=    -409.0668955     t=   361565.1
Qu      91455 E=     -396.3953509375 steps=  444 RMS= 0.85204E-03 Markov E=    -409.0668955     t=   361566.4
Qu      91456 E=     -398.0142470483 steps=  680 RMS= 0.90033E-03 Markov E=    -409.0668955     t=   361568.7
Qu      91457 E=     -396.9335775753 steps=  829 RMS= 0.99017E-03 Markov E=    -409.0668955     t=   361571.6
Qu      91458 E=     -400.2844747048 steps=  404 RMS= 0.82205E-03 Markov E=    -409.0668955     t=   361572.8
WARNING - Quench   91459  did not converge
Qu      91459 E=   943190.8840535848 steps=10000 RMS=  2.2821     Markov E=    -409.0668955     t=   361618.6
Qu      91460 E=     -392.7780448226 steps=  886 RMS= 0.78433E-03 Markov E=    -409.0668955     t=   361621.8
Qu      91461 E=     -399.2481800973 steps=  766 RMS= 0.74530E-03 Markov E=    -409.0668955     t=   361624.5
Qu      91462 E=     -404.5885067412 steps=  498 RMS= 0.89728E-03 Markov E=    -409.0668955     t=   361626.0
Qu      91463 E=     -409.3209799845 steps=  448 RMS= 0.88396E-03 Markov E=    -409.0668955     t=   361627.3
Qu      91464 E=     -409.1404097838 steps=  330 RMS= 0.98271E-03 Markov E=    -409.3209800     t=   361628.1
Qu      91465 E=     -400.2846486042 steps=  531 RMS= 0.86517E-03 Markov E=    -409.1404098     t=   361629.8
Qu      91466 E=     -399.0223876450 steps=  333 RMS= 0.96324E-03 Markov E=    -409.1404098     t=   361630.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91467  did not converge
Qu      91467 E=   407364.5570921266 steps= 5162 RMS= 0.66499E-02 Markov E=    -409.1404098     t=   361654.4
Qu      91468 E=     -409.0245924415 steps=  598 RMS= 0.89879E-03 Markov E=    -409.1404098     t=   361656.3
Qu      91469 E=     -409.0805130330 steps=  351 RMS= 0.87514E-03 Markov E=    -409.0245924     t=   361657.3
Qu      91470 E=     -407.4901177640 steps=  451 RMS= 0.79532E-03 Markov E=    -409.0805130     t=   361658.6
Qu      91471 E=     -409.0804896762 steps=  310 RMS= 0.92299E-03 Markov E=    -409.0805130     t=   361659.4
Qu      91472 E=     -409.0804960540 steps=  306 RMS= 0.90721E-03 Markov E=    -409.0804897     t=   361660.1
Qu      91473 E=     -405.7590635450 steps=  728 RMS= 0.72121E-03 Markov E=    -409.0804961     t=   361662.7
Qu      91474 E=     -409.0804868928 steps=  369 RMS= 0.99072E-03 Markov E=    -409.0804961     t=   361663.7
Qu      91475 E=     -401.5409105924 steps=  632 RMS= 0.86003E-03 Markov E=    -409.0804869     t=   361665.8
Qu      91476 E=     -409.0245948901 steps=  368 RMS= 0.95808E-03 Markov E=    -409.0804869     t=   361666.7
Qu      91477 E=     -409.0246018760 steps=  391 RMS= 0.93441E-03 Markov E=    -409.0245949     t=   361667.8
Qu      91478 E=     -409.0805133116 steps=  439 RMS= 0.94923E-03 Markov E=    -409.0246019     t=   361669.1
Qu      91479 E=     -398.5939012174 steps=  713 RMS= 0.90766E-03 Markov E=    -409.0805133     t=   361671.6
Qu      91480 E=     -402.6910781249 steps=  458 RMS= 0.83098E-03 Markov E=    -409.0805133     t=   361672.9
Qu      91481 E=     -402.5473794935 steps=  495 RMS= 0.89579E-03 Markov E=    -409.0805133     t=   361674.4
Qu      91482 E=     -405.5454544573 steps=  426 RMS= 0.97354E-03 Markov E=    -409.0805133     t=   361675.7
Qu      91483 E=     -401.5410306150 steps=  594 RMS= 0.81353E-03 Markov E=    -409.0805133     t=   361677.6
Qu      91484 E=     -395.6951449332 steps=  520 RMS= 0.84010E-03 Markov E=    -409.0805133     t=   361679.2
Qu      91485 E=     -388.4239744635 steps=  489 RMS= 0.72970E-03 Markov E=    -409.0805133     t=   361680.6
Qu      91486 E=     -409.0805058574 steps=  345 RMS= 0.86544E-03 Markov E=    -409.0805133     t=   361681.5
Qu      91487 E=     -409.0805085375 steps=  461 RMS= 0.98273E-03 Markov E=    -409.0805059     t=   361682.9
Qu      91488 E=     -409.0804850277 steps=  377 RMS= 0.94062E-03 Markov E=    -409.0805085     t=   361683.9
Qu      91489 E=     -401.3255196246 steps=  576 RMS= 0.97430E-03 Markov E=    -409.0804850     t=   361685.8
Qu      91490 E=     -409.0804872077 steps=  396 RMS= 0.88147E-03 Markov E=    -409.0804850     t=   361686.8
Qu      91491 E=     -405.7590417450 steps=  472 RMS= 0.96621E-03 Markov E=    -409.0804872     t=   361688.3
Qu      91492 E=     -394.8581974467 steps=  498 RMS= 0.90323E-03 Markov E=    -409.0804872     t=   361689.8
WARNING - Quench   91493  did not converge
Qu      91493 E=   971355.2610761336 steps=10000 RMS=  1.7006     Markov E=    -409.0804872     t=   361735.0
Qu      91494 E=     -404.4421934675 steps=  443 RMS= 0.91385E-03 Markov E=    -409.0804872     t=   361736.3
Qu      91495 E=     -399.5845868220 steps=  306 RMS= 0.96151E-03 Markov E=    -404.4421935     t=   361737.1
Qu      91496 E=     -397.2384602624 steps=  874 RMS= 0.93620E-03 Markov E=    -404.4421935     t=   361740.2
Qu      91497 E=     -390.1517254186 steps=  477 RMS= 0.94934E-03 Markov E=    -404.4421935     t=   361741.6
Qu      91498 E=     -408.2870546472 steps=  457 RMS= 0.92316E-03 Markov E=    -404.4421935     t=   361743.0
Qu      91499 E=     -405.5749165640 steps=  446 RMS= 0.96530E-03 Markov E=    -408.2870546     t=   361744.3
Qu      91500 E=     -405.5786778928 steps=  553 RMS= 0.95407E-03 Markov E=    -405.5749166     t=   361746.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      91501 E=     -402.1238295858 steps=  486 RMS= 0.91249E-03 Markov E=    -405.5786779     t=   361747.6
Qu      91502 E=     -389.0036516975 steps=  768 RMS= 0.77192E-03 Markov E=    -405.5786779     t=   361750.2
Qu      91503 E=     -405.5749141914 steps=  448 RMS= 0.88149E-03 Markov E=    -405.5786779     t=   361751.5
Qu      91504 E=     -408.6826743343 steps=  335 RMS= 0.87973E-03 Markov E=    -405.5749142     t=   361752.4
Qu      91505 E=     -405.5762524866 steps=  616 RMS= 0.97979E-03 Markov E=    -408.6826743     t=   361754.4
Qu      91506 E=     -405.5749157880 steps=  426 RMS= 0.95656E-03 Markov E=    -408.6826743     t=   361755.6
Qu      91507 E=     -408.6826823276 steps=  328 RMS= 0.70708E-03 Markov E=    -408.6826743     t=   361756.5
Qu      91508 E=     -399.4270600460 steps=  636 RMS= 0.89585E-03 Markov E=    -408.6826823     t=   361758.6
Qu      91509 E=     -396.9335616971 steps=  692 RMS= 0.97407E-03 Markov E=    -408.6826823     t=   361761.0
Qu      91510 E=     -405.2501180193 steps=  399 RMS= 0.90129E-03 Markov E=    -408.6826823     t=   361762.1
Qu      91511 E=     -399.4270483831 steps=  398 RMS= 0.87892E-03 Markov E=    -408.6826823     t=   361763.2
Qu      91512 E=     -405.5749378738 steps=  515 RMS= 0.80827E-03 Markov E=    -408.6826823     t=   361764.8
Qu      91513 E=     -405.5749252902 steps=  445 RMS= 0.86777E-03 Markov E=    -408.6826823     t=   361766.1
Qu      91514 E=     -408.6826794238 steps=  452 RMS= 0.78662E-03 Markov E=    -408.6826823     t=   361767.4
Qu      91515 E=     -399.4270515188 steps=  358 RMS= 0.94668E-03 Markov E=    -408.6826794     t=   361768.4
Qu      91516 E=     -402.2866634195 steps=  455 RMS= 0.97470E-03 Markov E=    -408.6826794     t=   361769.7
Qu      91517 E=     -384.4182504468 steps=  753 RMS= 0.95079E-03 Markov E=    -408.6826794     t=   361772.3
Qu      91518 E=     -394.9482609452 steps=  365 RMS= 0.84286E-03 Markov E=    -408.6826794     t=   361773.3
Qu      91519 E=     -405.5749222906 steps=  476 RMS= 0.88464E-03 Markov E=    -408.6826794     t=   361774.7
Qu      91520 E=     -408.6826827452 steps=  341 RMS= 0.91919E-03 Markov E=    -408.6826794     t=   361775.6
Qu      91521 E=     -408.6826531783 steps=  306 RMS= 0.97949E-03 Markov E=    -408.6826827     t=   361776.4
Qu      91522 E=     -409.3599235536 steps=  814 RMS= 0.80883E-03 Markov E=    -408.6826532     t=   361779.3
Qu      91523 E=     -406.7019819594 steps=  670 RMS= 0.97234E-03 Markov E=    -409.3599236     t=   361781.6
Qu      91524 E=     -396.5193579868 steps=  454 RMS= 0.73523E-03 Markov E=    -406.7019820     t=   361782.9
Qu      91525 E=     -393.2353786335 steps= 1220 RMS= 0.85412E-03 Markov E=    -406.7019820     t=   361787.6
Qu      91526 E=     -398.1494283272 steps=  500 RMS= 0.80532E-03 Markov E=    -406.7019820     t=   361789.1
Qu      91527 E=     -404.1633490127 steps=  703 RMS= 0.95670E-03 Markov E=    -406.7019820     t=   361791.5
Qu      91528 E=     -405.9501043208 steps=  424 RMS= 0.95022E-03 Markov E=    -406.7019820     t=   361792.7
Qu      91529 E=     -389.6615055440 steps=  735 RMS= 0.81579E-03 Markov E=    -405.9501043     t=   361795.3
Qu      91530 E=     -405.9500823904 steps=  482 RMS= 0.84660E-03 Markov E=    -405.9501043     t=   361796.8
Qu      91531 E=     -409.3599053231 steps=  420 RMS= 0.83623E-03 Markov E=    -405.9500824     t=   361797.9
Qu      91532 E=     -409.3599152947 steps=  321 RMS= 0.88660E-03 Markov E=    -409.3599053     t=   361798.7
Qu      91533 E=     -405.9514779002 steps=  570 RMS= 0.88170E-03 Markov E=    -409.3599153     t=   361800.5
Qu      91534 E=     -406.7286792615 steps=  519 RMS= 0.86041E-03 Markov E=    -409.3599153     t=   361802.2
Qu      91535 E=     -393.0102385558 steps=  696 RMS= 0.98160E-03 Markov E=    -409.3599153     t=   361804.5
Qu      91536 E=     -402.8313259922 steps=  422 RMS= 0.59371E-03 Markov E=    -409.3599153     t=   361805.7
Qu      91537 E=     -409.3598887921 steps=  295 RMS= 0.95402E-03 Markov E=    -409.3599153     t=   361806.5
Qu      91538 E=     -405.9522471462 steps=  659 RMS= 0.81523E-03 Markov E=    -409.3598888     t=   361808.7
Qu      91539 E=     -405.8985579046 steps=  518 RMS= 0.98619E-03 Markov E=    -409.3598888     t=   361810.2
Qu      91540 E=     -405.9501163452 steps=  713 RMS= 0.84145E-03 Markov E=    -409.3598888     t=   361812.7
Qu      91541 E=     -405.9500977951 steps=  491 RMS= 0.81595E-03 Markov E=    -405.9501163     t=   361814.2
Qu      91542 E=     -395.8656564207 steps= 1255 RMS= 0.92879E-03 Markov E=    -405.9500978     t=   361819.0
Qu      91543 E=     -393.2679928206 steps=  482 RMS= 0.90603E-03 Markov E=    -405.9500978     t=   361820.4
Qu      91544 E=     -405.9501137285 steps=  441 RMS= 0.83801E-03 Markov E=    -405.9500978     t=   361821.7
Qu      91545 E=     -409.3599160381 steps=  518 RMS= 0.92056E-03 Markov E=    -405.9501137     t=   361823.3
Qu      91546 E=     -392.7041169693 steps=  467 RMS= 0.96897E-03 Markov E=    -409.3599160     t=   361824.7
Qu      91547 E=     -394.8787686758 steps= 1099 RMS= 0.74554E-03 Markov E=    -409.3599160     t=   361828.7
Qu      91548 E=     -395.9210986381 steps=  768 RMS= 0.70366E-03 Markov E=    -409.3599160     t=   361831.4
Qu      91549 E=     -405.8984884243 steps=  432 RMS= 0.79388E-03 Markov E=    -409.3599160     t=   361832.6
Qu      91550 E=     -397.9324553491 steps=  704 RMS= 0.91520E-03 Markov E=    -409.3599160     t=   361835.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      91551 E=     -398.9360672832 steps=  425 RMS= 0.76689E-03 Markov E=    -409.3599160     t=   361836.2
Qu      91552 E=     -405.1283503279 steps=  734 RMS= 0.97228E-03 Markov E=    -409.3599160     t=   361838.8
Qu      91553 E=     2969.6914409691 steps=  640 RMS= 0.85189E-03 Markov E=    -409.3599160     t=   361840.9
Qu      91554 E=     -408.4951651330 steps=  367 RMS= 0.89388E-03 Markov E=    -409.3599160     t=   361841.9
Qu      91555 E=     -409.3599137091 steps=  426 RMS= 0.89158E-03 Markov E=    -409.3599160     t=   361843.1
Qu      91556 E=     -409.3598899766 steps=  305 RMS= 0.95067E-03 Markov E=    -409.3599137     t=   361843.8
Qu      91557 E=     -409.3599113256 steps=  348 RMS= 0.90216E-03 Markov E=    -409.3598900     t=   361844.7
Qu      91558 E=     -393.4339017522 steps=  639 RMS= 0.83087E-03 Markov E=    -409.3599113     t=   361846.9
Qu      91559 E=     -409.3599276146 steps=  429 RMS= 0.97074E-03 Markov E=    -409.3599113     t=   361848.1
Qu      91560 E=     -409.3599122303 steps=  483 RMS= 0.77526E-03 Markov E=    -409.3599276     t=   361849.5
Qu      91561 E=     -396.2964623467 steps=  415 RMS= 0.98867E-03 Markov E=    -409.3599122     t=   361850.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91562  did not converge
Qu      91562 E=   563062.4291884801 steps= 6125 RMS= 0.86415E-02 Markov E=    -409.3599122     t=   361878.5
Qu      91563 E=     -409.3599182639 steps=  370 RMS= 0.77134E-03 Markov E=    -409.3599122     t=   361879.5
Qu      91564 E=     -401.0414771087 steps=  633 RMS= 0.96926E-03 Markov E=    -409.3599183     t=   361881.7
Qu      91565 E=     -408.7052758992 steps=  456 RMS= 0.81048E-03 Markov E=    -409.3599183     t=   361883.0
Qu      91566 E=     -408.4951784265 steps=  660 RMS= 0.85625E-03 Markov E=    -408.7052759     t=   361885.3
Qu      91567 E=     -400.3286736761 steps=  534 RMS= 0.81220E-03 Markov E=    -408.4951784     t=   361886.9
Qu      91568 E=     -407.6408572395 steps=  596 RMS= 0.89925E-03 Markov E=    -408.4951784     t=   361888.9
Qu      91569 E=     -385.2949496364 steps=  886 RMS= 0.93096E-03 Markov E=    -408.4951784     t=   361892.1
WARNING - Quench   91570  did not converge
Qu      91570 E=  1644856.7932686330 steps=10000 RMS=  2.3611     Markov E=    -408.4951784     t=   361938.0
Qu      91571 E=     -403.3305663982 steps=  475 RMS= 0.98673E-03 Markov E=    -408.4951784     t=   361939.4
Qu      91572 E=     -399.7766185296 steps=  690 RMS= 0.98188E-03 Markov E=    -408.4951784     t=   361941.8
Qu      91573 E=     -408.4951592961 steps=  314 RMS= 0.96433E-03 Markov E=    -408.4951784     t=   361942.6
WARNING - Quench   91574  did not converge
Qu      91574 E=  1068811.5411518040 steps=10000 RMS=  1.3707     Markov E=    -408.4951593     t=   361988.1
Qu      91575 E=     -405.5031125272 steps=  550 RMS= 0.98748E-03 Markov E=    -408.4951593     t=   361989.9
Qu      91576 E=     -396.9882425244 steps=  417 RMS= 0.68008E-03 Markov E=    -408.4951593     t=   361991.1
Qu      91577 E=     -408.4951630928 steps=  431 RMS= 0.79762E-03 Markov E=    -408.4951593     t=   361992.3
Qu      91578 E=     -397.4223546660 steps=  782 RMS= 0.90269E-03 Markov E=    -408.4951631     t=   361995.1
Qu      91579 E=     -404.1773891988 steps=  483 RMS= 0.98883E-03 Markov E=    -408.4951631     t=   361996.6
WARNING - Quench   91580  did not converge
Qu      91580 E=  1734952.7269381660 steps=10000 RMS=  1.7082     Markov E=    -408.4951631     t=   362041.6
Qu      91581 E=     -396.7950412703 steps=  499 RMS= 0.90870E-03 Markov E=    -408.4951631     t=   362043.1
Qu      91582 E=     -408.8448577107 steps=  342 RMS= 0.89014E-03 Markov E=    -408.4951631     t=   362044.0
Qu      91583 E=     -400.6323921363 steps=  782 RMS= 0.75400E-03 Markov E=    -408.8448577     t=   362046.7
Qu      91584 E=     -397.9255879269 steps=  494 RMS= 0.80823E-03 Markov E=    -408.8448577     t=   362048.2
Qu      91585 E=     -408.8448509364 steps=  375 RMS= 0.99379E-03 Markov E=    -408.8448577     t=   362049.2
Qu      91586 E=     -395.5636532006 steps=  657 RMS= 0.96149E-03 Markov E=    -408.8448509     t=   362051.3
Qu      91587 E=     -395.9738413923 steps=  838 RMS= 0.85344E-03 Markov E=    -408.8448509     t=   362054.3
Qu      91588 E=     -399.7766461057 steps=  542 RMS= 0.83345E-03 Markov E=    -408.8448509     t=   362056.0
Qu      91589 E=     -399.7766395842 steps=  795 RMS= 0.75154E-03 Markov E=    -408.8448509     t=   362058.8
Qu      91590 E=     -404.1306169155 steps=  351 RMS= 0.99676E-03 Markov E=    -408.8448509     t=   362059.7
Qu      91591 E=     -405.1022704410 steps=  721 RMS= 0.95036E-03 Markov E=    -408.8448509     t=   362062.3
Qu      91592 E=     -408.8448389105 steps=  345 RMS= 0.98780E-03 Markov E=    -408.8448509     t=   362063.2
Qu      91593 E=     -408.7052584669 steps=  430 RMS= 0.92346E-03 Markov E=    -408.8448389     t=   362064.4
Qu      91594 E=     -397.8962095682 steps=  672 RMS= 0.90322E-03 Markov E=    -408.8448389     t=   362066.7
Qu      91595 E=     -380.2212896077 steps=  672 RMS= 0.86593E-03 Markov E=    -408.8448389     t=   362069.0
Qu      91596 E=     -405.9501198032 steps=  509 RMS= 0.95276E-03 Markov E=    -408.8448389     t=   362070.6
Qu      91597 E=     -405.9501267759 steps=  517 RMS= 0.80022E-03 Markov E=    -408.8448389     t=   362072.3
Qu      91598 E=     -403.4997442302 steps=  892 RMS= 0.67295E-03 Markov E=    -408.8448389     t=   362075.5
Qu      91599 E=     -405.8984643890 steps=  393 RMS= 0.82281E-03 Markov E=    -408.8448389     t=   362076.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91600  did not converge
Qu      91600 E=   407363.5259837706 steps= 5610 RMS= 0.55178E-02 Markov E=    -408.8448389     t=   362102.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      91601 E=     -405.2188498051 steps=  827 RMS= 0.88681E-03 Markov E=    -408.8448389     t=   362105.2
Qu      91602 E=     -398.5607023372 steps=  450 RMS= 0.82149E-03 Markov E=    -408.8448389     t=   362106.4
Qu      91603 E=     -405.8984793135 steps=  443 RMS= 0.77943E-03 Markov E=    -408.8448389     t=   362107.7
Qu      91604 E=     -405.8984833460 steps=  468 RMS= 0.92460E-03 Markov E=    -408.8448389     t=   362109.1
Qu      91605 E=     -405.9500895717 steps=  742 RMS= 0.99696E-03 Markov E=    -408.8448389     t=   362111.7
Qu      91606 E=     -401.1775419937 steps=  497 RMS= 0.95107E-03 Markov E=    -408.8448389     t=   362113.2
Qu      91607 E=     -405.9501259153 steps=  504 RMS= 0.76020E-03 Markov E=    -408.8448389     t=   362114.8
Qu      91608 E=     -397.9326662814 steps=  863 RMS= 0.77716E-03 Markov E=    -408.8448389     t=   362117.9
Qu      91609 E=     -408.8448022625 steps=  310 RMS= 0.95467E-03 Markov E=    -408.8448389     t=   362118.7
Qu      91610 E=     -395.5178848360 steps=  718 RMS= 0.77029E-03 Markov E=    -408.8448023     t=   362121.1
Qu      91611 E=     -401.1423369941 steps=  663 RMS= 0.85821E-03 Markov E=    -408.8448023     t=   362123.3
Qu      91612 E=     -405.8984286206 steps=  677 RMS= 0.91370E-03 Markov E=    -408.8448023     t=   362125.6
Qu      91613 E=     -394.2974379552 steps=  474 RMS= 0.92274E-03 Markov E=    -408.8448023     t=   362127.0
Qu      91614 E=     -405.8984920642 steps=  514 RMS= 0.89864E-03 Markov E=    -408.8448023     t=   362128.6
Qu      91615 E=     -408.8448426614 steps=  336 RMS= 0.98782E-03 Markov E=    -408.8448023     t=   362129.5
Qu      91616 E=     -404.0659433543 steps=  436 RMS= 0.89519E-03 Markov E=    -408.8448427     t=   362130.7
Qu      91617 E=     -408.8448304274 steps=  345 RMS= 0.95090E-03 Markov E=    -408.8448427     t=   362131.6
WARNING - Quench   91618  did not converge
Qu      91618 E=   971354.7593594000 steps=10000 RMS=  2.9467     Markov E=    -408.8448304     t=   362176.3
Qu      91619 E=     -403.4932876639 steps=  676 RMS= 0.86417E-03 Markov E=    -408.8448304     t=   362178.5
Qu      91620 E=     -405.1752491191 steps=  617 RMS= 0.86669E-03 Markov E=    -408.8448304     t=   362180.5
Qu      91621 E=     -405.8984951649 steps=  590 RMS= 0.85573E-03 Markov E=    -408.8448304     t=   362182.4
Qu      91622 E=     -405.1605001557 steps=  608 RMS= 0.99672E-03 Markov E=    -408.8448304     t=   362184.4
Qu      91623 E=     -402.8313253150 steps=  395 RMS= 0.85203E-03 Markov E=    -408.8448304     t=   362185.4
Qu      91624 E=     -405.8984865608 steps=  509 RMS= 0.86095E-03 Markov E=    -408.8448304     t=   362187.0
Qu      91625 E=     -404.2001618457 steps=  555 RMS= 0.95747E-03 Markov E=    -408.8448304     t=   362188.8
Qu      91626 E=     -388.7833518983 steps=  503 RMS= 0.90180E-03 Markov E=    -408.8448304     t=   362190.3
Qu      91627 E=     -408.8448439916 steps=  313 RMS= 0.65480E-03 Markov E=    -408.8448304     t=   362191.0
Qu      91628 E=     -404.1306561645 steps=  345 RMS= 0.97816E-03 Markov E=    -408.8448440     t=   362191.9
WARNING - Quench   91629  did not converge
Qu      91629 E=   971346.1207321169 steps=10000 RMS= 0.10655     Markov E=    -408.8448440     t=   362237.2
Qu      91630 E=     -403.1615794367 steps=  417 RMS= 0.92287E-03 Markov E=    -408.8448440     t=   362238.4
Qu      91631 E=     -405.2421464305 steps=  588 RMS= 0.90134E-03 Markov E=    -408.8448440     t=   362240.3
Qu      91632 E=     -405.8984696603 steps=  481 RMS= 0.76947E-03 Markov E=    -408.8448440     t=   362241.8
Qu      91633 E=     -404.2128573967 steps=  650 RMS= 0.91408E-03 Markov E=    -408.8448440     t=   362244.0
Qu      91634 E=     -408.4951449226 steps=  338 RMS= 0.98857E-03 Markov E=    -408.8448440     t=   362244.8
Qu      91635 E=     -408.7055122201 steps=  468 RMS= 0.85250E-03 Markov E=    -408.4951449     t=   362246.2
Qu      91636 E=     -405.8984942762 steps=  559 RMS= 0.94675E-03 Markov E=    -408.7055122     t=   362248.0
Qu      91637 E=     -392.0911716035 steps=  741 RMS= 0.99932E-03 Markov E=    -408.7055122     t=   362250.5
WARNING - Quench   91638  did not converge
Qu      91638 E=   943192.4696710546 steps=10000 RMS=  3.3306     Markov E=    -408.7055122     t=   362296.2
Qu      91639 E=     -408.7052432090 steps=  353 RMS= 0.79497E-03 Markov E=    -408.7055122     t=   362297.1
Qu      91640 E=     -405.9501030818 steps=  570 RMS= 0.86874E-03 Markov E=    -408.7052432     t=   362299.0
Qu      91641 E=     -396.4730904376 steps=  451 RMS= 0.94138E-03 Markov E=    -408.7052432     t=   362300.3
Qu      91642 E=     -405.2422657806 steps=  535 RMS= 0.88451E-03 Markov E=    -408.7052432     t=   362301.9
Qu      91643 E=     -408.6712207199 steps=  822 RMS= 0.90691E-03 Markov E=    -405.2422658     t=   362304.9
Qu      91644 E=     -395.9854836021 steps=  681 RMS= 0.92078E-03 Markov E=    -408.6712207     t=   362307.2
Qu      91645 E=     -403.7948796203 steps=  492 RMS= 0.93822E-03 Markov E=    -408.6712207     t=   362308.7
Qu      91646 E=     -393.1842752416 steps=  516 RMS= 0.90977E-03 Markov E=    -408.6712207     t=   362310.4
Qu      91647 E=     -408.6711904133 steps=  389 RMS= 0.86302E-03 Markov E=    -408.6712207     t=   362311.4
Qu      91648 E=     -408.6711699072 steps=  355 RMS= 0.95536E-03 Markov E=    -408.6711904     t=   362312.4
Qu      91649 E=     -408.6712044638 steps=  489 RMS= 0.88248E-03 Markov E=    -408.6711699     t=   362313.9
Qu      91650 E=     -401.6232633543 steps=  573 RMS= 0.99275E-03 Markov E=    -408.6712045     t=   362315.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      91651 E=     -398.8802185456 steps=  415 RMS= 0.88428E-03 Markov E=    -408.6712045     t=   362316.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91652  did not converge
Qu      91652 E=   418575.0135956116 steps= 5989 RMS= 0.70460E-02 Markov E=    -408.6712045     t=   362344.0
Qu      91653 E=     -388.3235865192 steps=  729 RMS= 0.73656E-03 Markov E=    -408.6712045     t=   362346.5
Qu      91654 E=     -408.6712143232 steps=  344 RMS= 0.91447E-03 Markov E=    -408.6712045     t=   362347.4
Qu      91655 E=     -405.1321957265 steps=  596 RMS= 0.78508E-03 Markov E=    -408.6712143     t=   362349.4
Qu      91656 E=     -408.6712059120 steps=  446 RMS= 0.91946E-03 Markov E=    -408.6712143     t=   362350.7
Qu      91657 E=     -405.1320649230 steps=  379 RMS= 0.96035E-03 Markov E=    -408.6712059     t=   362351.8
Qu      91658 E=     -408.6711918133 steps=  373 RMS= 0.99501E-03 Markov E=    -408.6712059     t=   362352.8
Qu      91659 E=     -408.6711789554 steps=  369 RMS= 0.95092E-03 Markov E=    -408.6711918     t=   362353.8
Qu      91660 E=     -405.1321821626 steps=  496 RMS= 0.93437E-03 Markov E=    -408.6711790     t=   362355.3
Qu      91661 E=     -388.5358185978 steps=  664 RMS= 0.96486E-03 Markov E=    -408.6711790     t=   362357.6
Qu      91662 E=     -408.6980832331 steps=  607 RMS= 0.92169E-03 Markov E=    -408.6711790     t=   362359.6
Qu      91663 E=     -408.6979443191 steps=  294 RMS= 0.98363E-03 Markov E=    -408.6980832     t=   362360.4
Qu      91664 E=     -400.3178523656 steps= 1300 RMS= 0.92084E-03 Markov E=    -408.6979443     t=   362365.6
Qu      91665 E=     -386.5434407538 steps=  627 RMS= 0.98762E-03 Markov E=    -408.6979443     t=   362367.6
Qu      91666 E=     -397.9284695446 steps=  566 RMS= 0.95762E-03 Markov E=    -408.6979443     t=   362369.4
Qu      91667 E=     -400.6903043750 steps=  399 RMS= 0.96345E-03 Markov E=    -408.6979443     t=   362370.6
Qu      91668 E=     -408.1614254847 steps=  544 RMS= 0.89016E-03 Markov E=    -408.6979443     t=   362372.3
Qu      91669 E=     -395.8949825375 steps=  535 RMS= 0.98003E-03 Markov E=    -408.6979443     t=   362374.0
Qu      91670 E=     -400.9291391870 steps=  721 RMS= 0.88279E-03 Markov E=    -408.6979443     t=   362376.5
Qu      91671 E=     -397.6510203224 steps=  980 RMS= 0.97836E-03 Markov E=    -408.6979443     t=   362380.2
Qu      91672 E=     -408.6980796291 steps=  353 RMS= 0.92961E-03 Markov E=    -408.6979443     t=   362381.2
Qu      91673 E=     -398.8434865114 steps=  576 RMS= 0.95129E-03 Markov E=    -408.6980796     t=   362383.0
Qu      91674 E=     -400.6810416656 steps=  714 RMS= 0.58880E-03 Markov E=    -408.6980796     t=   362385.9
Qu      91675 E=     -400.5388325050 steps=  783 RMS= 0.93851E-03 Markov E=    -408.6980796     t=   362389.2
Qu      91676 E=     -405.3141259989 steps=  467 RMS= 0.92552E-03 Markov E=    -408.6980796     t=   362390.7
Qu      91677 E=     -400.5388431080 steps=  661 RMS= 0.84142E-03 Markov E=    -408.6980796     t=   362393.3
Qu      91678 E=     -405.3141098629 steps=  576 RMS= 0.99234E-03 Markov E=    -408.6980796     t=   362395.5
Qu      91679 E=     -402.3064392236 steps=  864 RMS= 0.84820E-03 Markov E=    -405.3141099     t=   362399.1
Qu      91680 E=     -391.4355648572 steps=  725 RMS= 0.93913E-03 Markov E=    -405.3141099     t=   362402.0
Qu      91681 E=     -397.4689782465 steps=  481 RMS= 0.91116E-03 Markov E=    -405.3141099     t=   362403.6
Qu      91682 E=     -398.1552414895 steps=  626 RMS= 0.85885E-03 Markov E=    -405.3141099     t=   362406.0
Qu      91683 E=     -400.5388548086 steps=  570 RMS= 0.98071E-03 Markov E=    -405.3141099     t=   362408.1
Qu      91684 E=     -409.1229236252 steps=  429 RMS= 0.96630E-03 Markov E=    -405.3141099     t=   362409.5
Qu      91685 E=     -405.0972346951 steps=  509 RMS= 0.77502E-03 Markov E=    -409.1229236     t=   362411.2
Qu      91686 E=     -400.5388405076 steps=  565 RMS= 0.93726E-03 Markov E=    -409.1229236     t=   362413.3
Qu      91687 E=     -409.1229052180 steps=  354 RMS= 0.94422E-03 Markov E=    -409.1229236     t=   362414.3
Qu      91688 E=     -389.9085648790 steps=  568 RMS= 0.92282E-03 Markov E=    -409.1229052     t=   362416.3
Qu      91689 E=     -400.9290738361 steps=  664 RMS= 0.72678E-03 Markov E=    -409.1229052     t=   362419.0
Qu      91690 E=     -405.0972708594 steps=  393 RMS= 0.66510E-03 Markov E=    -409.1229052     t=   362420.2
Qu      91691 E=     -393.6692246097 steps=  550 RMS= 0.91464E-03 Markov E=    -409.1229052     t=   362422.1
Qu      91692 E=     -405.3141063499 steps=  488 RMS= 0.88117E-03 Markov E=    -409.1229052     t=   362423.8
Qu      91693 E=     -395.8950131941 steps=  389 RMS= 0.88262E-03 Markov E=    -409.1229052     t=   362424.9
Qu      91694 E=     -396.4708042139 steps=  362 RMS= 0.85033E-03 Markov E=    -409.1229052     t=   362426.0
Qu      91695 E=     -408.1614636339 steps=  513 RMS= 0.92904E-03 Markov E=    -409.1229052     t=   362427.8
Qu      91696 E=     -405.2421517246 steps=  546 RMS= 0.84528E-03 Markov E=    -408.1614636     t=   362429.8
Qu      91697 E=     -394.0046531759 steps=  686 RMS= 0.99844E-03 Markov E=    -408.1614636     t=   362432.6
Qu      91698 E=     -408.1614107597 steps=  370 RMS= 0.94165E-03 Markov E=    -408.1614636     t=   362433.6
Qu      91699 E=     -408.4322897898 steps=  499 RMS= 0.86767E-03 Markov E=    -408.1614108     t=   362435.4
Qu      91700 E=     -391.8965504741 steps=  491 RMS= 0.89955E-03 Markov E=    -408.4322898     t=   362437.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      91701 E=     -401.9117911692 steps=  494 RMS= 0.97246E-03 Markov E=    -408.4322898     t=   362438.8
Qu      91702 E=     -383.8793055620 steps=  572 RMS= 0.99127E-03 Markov E=    -408.4322898     t=   362440.9
Qu      91703 E=     -398.8725399663 steps=  523 RMS= 0.88428E-03 Markov E=    -408.4322898     t=   362442.7
Qu      91704 E=     -408.4322784544 steps=  431 RMS= 0.88454E-03 Markov E=    -408.4322898     t=   362444.1
Qu      91705 E=     -405.2421476744 steps=  604 RMS= 0.93339E-03 Markov E=    -408.4322785     t=   362446.4
Qu      91706 E=     -405.2421455634 steps=  500 RMS= 0.87892E-03 Markov E=    -405.2421477     t=   362448.2
Qu      91707 E=     -392.2173620689 steps=  638 RMS= 0.88602E-03 Markov E=    -405.2421456     t=   362450.6
Qu      91708 E=     -409.1229342320 steps=  472 RMS= 0.89964E-03 Markov E=    -405.2421456     t=   362452.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91709  did not converge
Qu      91709 E=   557864.4759602534 steps= 4428 RMS= 0.46631E-02 Markov E=    -409.1229342     t=   362476.2
Qu      91710 E=     -409.1229182795 steps=  414 RMS= 0.97701E-03 Markov E=    -409.1229342     t=   362477.4
Qu      91711 E=     -409.1234104682 steps=  441 RMS= 0.80867E-03 Markov E=    -409.1229183     t=   362478.9
WARNING - Quench   91712  did not converge
Qu      91712 E=   414859.5696463505 steps=10000 RMS= 0.14152     Markov E=    -409.1234105     t=   362535.0
Qu      91713 E=     -400.6126649583 steps=  628 RMS= 0.97502E-03 Markov E=    -409.1234105     t=   362537.4
Qu      91714 E=     -393.5906482520 steps=  451 RMS= 0.67754E-03 Markov E=    -409.1234105     t=   362538.8
Qu      91715 E=     -400.2586056747 steps=  499 RMS= 0.99282E-03 Markov E=    -409.1234105     t=   362540.6
Qu      91716 E=     -397.3936745130 steps=  835 RMS= 0.98467E-03 Markov E=    -409.1234105     t=   362544.1
Qu      91717 E=     -398.4360659358 steps=  891 RMS= 0.76358E-03 Markov E=    -409.1234105     t=   362547.9
Qu      91718 E=     -405.3141082379 steps=  393 RMS= 0.93928E-03 Markov E=    -409.1234105     t=   362549.0
Qu      91719 E=     -409.1229198358 steps=  560 RMS= 0.92788E-03 Markov E=    -409.1234105     t=   362551.1
Qu      91720 E=     -409.1229229908 steps=  405 RMS= 0.92937E-03 Markov E=    -409.1229198     t=   362552.3
Qu      91721 E=     -395.8949904421 steps=  635 RMS= 0.80528E-03 Markov E=    -409.1229230     t=   362554.7
Qu      91722 E=     -405.0972493078 steps=  393 RMS= 0.93214E-03 Markov E=    -409.1229230     t=   362555.9
Qu      91723 E=     -405.0972506521 steps=  441 RMS= 0.74683E-03 Markov E=    -405.0972493     t=   362557.3
Qu      91724 E=     -409.1229147454 steps=  435 RMS= 0.93664E-03 Markov E=    -405.0972507     t=   362558.7
Qu      91725 E=     -405.3141311089 steps=  501 RMS= 0.79554E-03 Markov E=    -409.1229147     t=   362560.4
Qu      91726 E=     -398.3780394604 steps=  458 RMS= 0.83057E-03 Markov E=    -409.1229147     t=   362561.9
Qu      91727 E=     -400.9290458287 steps=  643 RMS= 0.86416E-03 Markov E=    -409.1229147     t=   362564.4
Qu      91728 E=     -409.1229232989 steps=  325 RMS= 0.86493E-03 Markov E=    -409.1229147     t=   362565.3
Qu      91729 E=     2099.9179832422 steps=  763 RMS= 0.73092E-03 Markov E=    -409.1229233     t=   362568.5
Qu      91730 E=     -396.6415190763 steps=  774 RMS= 0.95236E-03 Markov E=    -409.1229233     t=   362571.6
Qu      91731 E=     -398.0747524867 steps=  912 RMS= 0.99643E-03 Markov E=    -409.1229233     t=   362575.7
Qu      91732 E=     -400.5388747488 steps=  640 RMS= 0.81933E-03 Markov E=    -409.1229233     t=   362578.2
Qu      91733 E=     2970.5971599950 steps=  790 RMS= 0.88644E-03 Markov E=    -409.1229233     t=   362581.5
Qu      91734 E=     -402.5094346344 steps=  497 RMS= 0.84949E-03 Markov E=    -409.1229233     t=   362583.2
Qu      91735 E=     -392.0015940341 steps=  810 RMS= 0.94151E-03 Markov E=    -409.1229233     t=   362586.5
Qu      91736 E=     -405.3140744936 steps=  398 RMS= 0.98226E-03 Markov E=    -409.1229233     t=   362587.7
Qu      91737 E=     -409.1229018496 steps=  347 RMS= 0.81245E-03 Markov E=    -409.1229233     t=   362588.6
Qu      91738 E=     -400.5387948795 steps=  451 RMS= 0.82459E-03 Markov E=    -409.1229018     t=   362590.1
Qu      91739 E=     -409.1229304836 steps=  377 RMS= 0.80180E-03 Markov E=    -409.1229018     t=   362591.2
Qu      91740 E=     -405.0972734596 steps=  510 RMS= 0.99315E-03 Markov E=    -409.1229305     t=   362593.0
Qu      91741 E=     -405.0971202420 steps=  375 RMS= 0.85478E-03 Markov E=    -409.1229305     t=   362594.0
Qu      91742 E=     -397.7293166179 steps=  670 RMS= 0.83622E-03 Markov E=    -409.1229305     t=   362596.7
Qu      91743 E=     -409.0990219468 steps=  461 RMS= 0.92547E-03 Markov E=    -409.1229305     t=   362598.2
Qu      91744 E=     -409.1229290776 steps=  436 RMS= 0.92601E-03 Markov E=    -409.0990219     t=   362599.5
Qu      91745 E=     -409.1229283597 steps=  379 RMS= 0.92583E-03 Markov E=    -409.1229291     t=   362600.7
Qu      91746 E=     -409.1229306850 steps=  367 RMS= 0.94142E-03 Markov E=    -409.1229284     t=   362601.7
Qu      91747 E=     -409.1229414289 steps=  608 RMS= 0.85966E-03 Markov E=    -409.1229307     t=   362604.0
Qu      91748 E=     -405.0972266308 steps=  335 RMS= 0.97597E-03 Markov E=    -409.1229414     t=   362605.0
Qu      91749 E=     -397.2800973803 steps=  453 RMS= 0.87530E-03 Markov E=    -409.1229414     t=   362606.4
Qu      91750 E=     -395.5051601507 steps=  933 RMS= 0.82818E-03 Markov E=    -409.1229414     t=   362610.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      91751 E=     -400.2615626297 steps=  909 RMS= 0.81340E-03 Markov E=    -409.1229414     t=   362614.1
Qu      91752 E=     -409.1229183977 steps=  347 RMS= 0.91604E-03 Markov E=    -409.1229414     t=   362615.0
Qu      91753 E=     -385.0018425624 steps=  526 RMS= 0.97294E-03 Markov E=    -409.1229184     t=   362616.6
Qu      91754 E=     -395.5012624104 steps=  504 RMS= 0.93866E-03 Markov E=    -409.1229184     t=   362618.1
Qu      91755 E=     -405.0972587950 steps=  396 RMS= 0.78685E-03 Markov E=    -409.1229184     t=   362619.2
Qu      91756 E=     2090.0739010931 steps=  487 RMS= 0.80352E-03 Markov E=    -409.1229184     t=   362620.7
Qu      91757 E=     -395.8950226168 steps=  503 RMS= 0.84195E-03 Markov E=    -409.1229184     t=   362622.1
Qu      91758 E=     -409.1229098634 steps=  402 RMS= 0.97319E-03 Markov E=    -409.1229184     t=   362623.2
Qu      91759 E=     -405.0972584929 steps=  350 RMS= 0.90130E-03 Markov E=    -409.1229099     t=   362624.2
Qu      91760 E=     -400.5123268224 steps=  510 RMS= 0.92251E-03 Markov E=    -409.1229099     t=   362625.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91761  did not converge
Qu      91761 E=   557864.4824734579 steps= 5840 RMS= 0.11539E-02 Markov E=    -409.1229099     t=   362652.8
Qu      91762 E=     -409.1229130032 steps=  380 RMS= 0.99055E-03 Markov E=    -409.1229099     t=   362653.9
Qu      91763 E=     -405.0971947700 steps=  351 RMS= 0.94331E-03 Markov E=    -409.1229130     t=   362654.8
Qu      91764 E=     -409.1228927930 steps=  354 RMS= 0.99962E-03 Markov E=    -409.1229130     t=   362655.7
Qu      91765 E=   418589.5078077018 steps= 8199 RMS= 0.99851E-03 Markov E=    -409.1228928     t=   362692.4
Qu      91766 E=     -388.6864693845 steps=  760 RMS= 0.94370E-03 Markov E=    -409.1228928     t=   362695.0
Qu      91767 E=     -409.6521374805 steps=  329 RMS= 0.99877E-03 Markov E=    -409.1228928     t=   362695.9
Qu      91768 E=     -410.1239044117 steps=  356 RMS= 0.99695E-03 Markov E=    -409.6521375     t=   362696.8
Qu      91769 E=     -399.8222287264 steps=  429 RMS= 0.88060E-03 Markov E=    -410.1239044     t=   362698.0
Qu      91770 E=     -401.3918526699 steps=  503 RMS= 0.91960E-03 Markov E=    -410.1239044     t=   362699.5
Qu      91771 E=     -405.4319912197 steps=  401 RMS= 0.92344E-03 Markov E=    -410.1239044     t=   362700.6
Qu      91772 E=     -405.1772585445 steps=  393 RMS= 0.90279E-03 Markov E=    -410.1239044     t=   362701.7
Qu      91773 E=     -398.1668563812 steps=  685 RMS= 0.96252E-03 Markov E=    -410.1239044     t=   362704.0
Qu      91774 E=     -403.1616166359 steps=  365 RMS= 0.87193E-03 Markov E=    -410.1239044     t=   362705.0
Qu      91775 E=     -404.0967315965 steps=  649 RMS= 0.81581E-03 Markov E=    -410.1239044     t=   362707.3
Qu      91776 E=     -397.9017110910 steps=  690 RMS= 0.80816E-03 Markov E=    -410.1239044     t=   362709.7
Qu      91777 E=     -397.0391023812 steps=  629 RMS= 0.81077E-03 Markov E=    -410.1239044     t=   362711.7
Qu      91778 E=     -405.4155342273 steps=  438 RMS= 0.93101E-03 Markov E=    -410.1239044     t=   362713.0
Qu      91779 E=     -405.8948780544 steps=  428 RMS= 0.91466E-03 Markov E=    -410.1239044     t=   362714.2
Qu      91780 E=     -401.3918819158 steps=  627 RMS= 0.71776E-03 Markov E=    -410.1239044     t=   362716.4
Qu      91781 E=     -410.1239436117 steps=  412 RMS= 0.80646E-03 Markov E=    -410.1239044     t=   362717.5
Qu      91782 E=     -410.1239333663 steps=  356 RMS= 0.94147E-03 Markov E=    -410.1239436     t=   362718.5
Qu      91783 E=     -406.5360197554 steps=  441 RMS= 0.97169E-03 Markov E=    -410.1239334     t=   362719.7
Qu      91784 E=     -410.1239340695 steps=  316 RMS= 0.90066E-03 Markov E=    -410.1239334     t=   362720.5
Qu      91785 E=     -410.1186174761 steps=  881 RMS= 0.96452E-03 Markov E=    -410.1239341     t=   362723.7
Qu      91786 E=     -405.6706815096 steps=  377 RMS= 0.79373E-03 Markov E=    -410.1186175     t=   362724.7
Qu      91787 E=     -405.6707111754 steps=  352 RMS= 0.86571E-03 Markov E=    -410.1186175     t=   362725.6
Qu      91788 E=     -401.7819660909 steps=  456 RMS= 0.89396E-03 Markov E=    -410.1186175     t=   362726.9
Qu      91789 E=     -405.8948864493 steps=  565 RMS= 0.96893E-03 Markov E=    -410.1186175     t=   362728.8
Qu      91790 E=     -398.9320266416 steps=  530 RMS= 0.80803E-03 Markov E=    -410.1186175     t=   362730.4
Qu      91791 E=     -401.2876506632 steps=  694 RMS= 0.62308E-03 Markov E=    -410.1186175     t=   362732.8
Qu      91792 E=     -410.1239297629 steps=  368 RMS= 0.76886E-03 Markov E=    -410.1186175     t=   362733.8
Qu      91793 E=     -397.9016825421 steps=  577 RMS= 0.94045E-03 Markov E=    -410.1239298     t=   362735.6
Qu      91794 E=     -401.1741579104 steps=  578 RMS= 0.94656E-03 Markov E=    -410.1239298     t=   362737.5
Qu      91795 E=     -397.9016622909 steps=  468 RMS= 0.89201E-03 Markov E=    -410.1239298     t=   362738.8
Qu      91796 E=     -410.1239492938 steps=  400 RMS= 0.96564E-03 Markov E=    -410.1239298     t=   362739.9
Qu      91797 E=     -408.8448421104 steps=  351 RMS= 0.95922E-03 Markov E=    -410.1239493     t=   362740.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91798  did not converge
Qu      91798 E=  1644855.0273983630 steps= 9053 RMS= 0.22128E-01 Markov E=    -408.8448421     t=   362782.6
WARNING - Quench   91799  did not converge
Qu      91799 E=   971439.5328887089 steps=10000 RMS= 0.15936     Markov E=    -408.8448421     t=   362827.3
Qu      91800 E=     -396.7950539796 steps=  416 RMS= 0.99189E-03 Markov E=    -408.8448421     t=   362828.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      91801 E=     -408.8448424811 steps=  390 RMS= 0.95770E-03 Markov E=    -408.8448421     t=   362829.6
Qu      91802 E=     -409.3598834836 steps=  330 RMS= 0.99349E-03 Markov E=    -408.8448425     t=   362830.4
Qu      91803 E=     -409.3598816254 steps=  341 RMS= 0.98146E-03 Markov E=    -409.3598835     t=   362831.3
Qu      91804 E=     -403.4205548313 steps=  494 RMS= 0.96442E-03 Markov E=    -409.3598816     t=   362832.8
Qu      91805 E=     -405.9500759548 steps=  473 RMS= 0.99814E-03 Markov E=    -409.3598816     t=   362834.3
Qu      91806 E=     -405.8984902925 steps=  394 RMS= 0.67775E-03 Markov E=    -409.3598816     t=   362835.4
Qu      91807 E=     -409.3718588868 steps=  704 RMS= 0.94948E-03 Markov E=    -409.3598816     t=   362837.8
Qu      91808 E=     -398.9360447402 steps=  497 RMS= 0.99681E-03 Markov E=    -409.3718589     t=   362839.3
Qu      91809 E=     -392.9168268578 steps=  912 RMS= 0.89012E-03 Markov E=    -409.3718589     t=   362842.6
Qu      91810 E=     -399.9870923489 steps=  659 RMS= 0.97648E-03 Markov E=    -409.3718589     t=   362844.8
Qu      91811 E=     -407.7876090226 steps=  412 RMS= 0.87349E-03 Markov E=    -409.3718589     t=   362846.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91812  did not converge
Qu      91812 E=   557868.3014729428 steps= 5815 RMS= 0.23470E-01 Markov E=    -409.3718589     t=   362872.4
Qu      91813 E=     -393.4339016488 steps=  677 RMS= 0.90076E-03 Markov E=    -409.3718589     t=   362874.8
Qu      91814 E=     -405.8984526826 steps=  360 RMS= 0.90394E-03 Markov E=    -409.3718589     t=   362875.7
Qu      91815 E=     -409.3599212441 steps=  393 RMS= 0.82643E-03 Markov E=    -409.3718589     t=   362876.8
Qu      91816 E=     -395.4739670036 steps=  509 RMS= 0.96126E-03 Markov E=    -409.3599212     t=   362878.4
Qu      91817 E=     -397.2463356101 steps=  740 RMS= 0.61514E-03 Markov E=    -409.3599212     t=   362881.0
Qu      91818 E=     -405.9501051013 steps=  454 RMS= 0.98980E-03 Markov E=    -409.3599212     t=   362882.3
Qu      91819 E=     -409.3599169836 steps=  378 RMS= 0.78372E-03 Markov E=    -409.3599212     t=   362883.3
Qu      91820 E=     -405.9501059713 steps=  451 RMS= 0.99786E-03 Markov E=    -409.3599170     t=   362884.7
Qu      91821 E=     -398.4716179753 steps=  513 RMS= 0.93757E-03 Markov E=    -409.3599170     t=   362886.3
Qu      91822 E=     -405.9500931501 steps=  405 RMS= 0.95067E-03 Markov E=    -409.3599170     t=   362887.4
Qu      91823 E=     -409.3598350499 steps=  337 RMS= 0.89390E-03 Markov E=    -409.3599170     t=   362888.3
Qu      91824 E=     -400.1498625455 steps=  676 RMS= 0.93860E-03 Markov E=    -409.3598350     t=   362890.5
Qu      91825 E=     -394.6487291442 steps=  696 RMS= 0.87084E-03 Markov E=    -409.3598350     t=   362893.0
Qu      91826 E=     -409.3598887097 steps=  313 RMS= 0.93610E-03 Markov E=    -409.3598350     t=   362893.8
Qu      91827 E=     -391.6267039856 steps=  899 RMS= 0.97481E-03 Markov E=    -409.3598887     t=   362897.0
Qu      91828 E=     -409.3598834842 steps=  377 RMS= 0.91711E-03 Markov E=    -409.3598887     t=   362898.1
Qu      91829 E=     -397.9255974314 steps=  498 RMS= 0.87385E-03 Markov E=    -409.3598835     t=   362899.5
Qu      91830 E=     -399.6480110351 steps=  475 RMS= 0.76232E-03 Markov E=    -409.3598835     t=   362901.0
Qu      91831 E=     -409.3598679554 steps=  313 RMS= 0.90487E-03 Markov E=    -409.3598835     t=   362901.8
Qu      91832 E=     -400.2566474581 steps=  796 RMS= 0.81311E-03 Markov E=    -409.3598680     t=   362904.6
Qu      91833 E=     -393.4334500340 steps=  671 RMS= 0.95576E-03 Markov E=    -409.3598680     t=   362906.9
Qu      91834 E=     -393.5042679948 steps=  668 RMS= 0.78302E-03 Markov E=    -409.3598680     t=   362909.1
Qu      91835 E=     -409.3599020870 steps=  333 RMS= 0.98674E-03 Markov E=    -409.3598680     t=   362910.0
Qu      91836 E=     -405.9500543264 steps=  391 RMS= 0.98948E-03 Markov E=    -409.3599021     t=   362911.1
Qu      91837 E=     -405.9501192186 steps=  606 RMS= 0.85871E-03 Markov E=    -409.3599021     t=   362913.1
Qu      91838 E=     -392.2498467360 steps=  651 RMS= 0.97722E-03 Markov E=    -409.3599021     t=   362915.2
Qu      91839 E=     -399.6479290823 steps=  409 RMS= 0.96881E-03 Markov E=    -409.3599021     t=   362916.4
Qu      91840 E=     -402.9833358887 steps=  559 RMS= 0.94329E-03 Markov E=    -409.3599021     t=   362918.2
Qu      91841 E=     -396.6349010451 steps=  439 RMS= 0.94790E-03 Markov E=    -409.3599021     t=   362919.4
Qu      91842 E=     -405.9501098018 steps=  368 RMS= 0.90775E-03 Markov E=    -409.3599021     t=   362920.4
Qu      91843 E=     -405.9501154332 steps=  488 RMS= 0.88023E-03 Markov E=    -409.3599021     t=   362921.9
Qu      91844 E=     -409.3598801876 steps=  293 RMS= 0.80252E-03 Markov E=    -409.3599021     t=   362922.6
Qu      91845 E=     -394.7114943113 steps=  672 RMS= 0.90903E-03 Markov E=    -409.3598802     t=   362924.8
Qu      91846 E=     -409.3598690375 steps=  360 RMS= 0.91272E-03 Markov E=    -409.3598802     t=   362925.8
Qu      91847 E=     -401.8766938005 steps=  631 RMS= 0.79558E-03 Markov E=    -409.3598690     t=   362927.9
Qu      91848 E=     -405.8984795636 steps=  562 RMS= 0.99258E-03 Markov E=    -409.3598690     t=   362929.7
Qu      91849 E=     -391.1022278791 steps=  597 RMS= 0.98459E-03 Markov E=    -409.3598690     t=   362931.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91850  did not converge
Qu      91850 E=     -396.5206254004 steps=  978 RMS= 0.22674E-01 Markov E=    -409.3598690     t=   362935.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      91851 E=     -401.5093574437 steps=  805 RMS= 0.90373E-03 Markov E=    -409.3598690     t=   362938.3
Qu      91852 E=     -409.3598913679 steps=  335 RMS= 0.89263E-03 Markov E=    -409.3598690     t=   362939.2
Qu      91853 E=     -399.9830263227 steps=  730 RMS= 0.81849E-03 Markov E=    -409.3598914     t=   362941.8
Qu      91854 E=     -409.3599156225 steps=  612 RMS= 0.95625E-03 Markov E=    -409.3598914     t=   362943.9
Qu      91855 E=     -400.1311931306 steps=  400 RMS= 0.97951E-03 Markov E=    -409.3599156     t=   362945.0
Qu      91856 E=     -409.3598637133 steps=  414 RMS= 0.97420E-03 Markov E=    -409.3599156     t=   362946.2
Qu      91857 E=     -400.0370030780 steps=  616 RMS= 0.95317E-03 Markov E=    -409.3598637     t=   362948.3
Qu      91858 E=     -408.7052255893 steps=  347 RMS= 0.93660E-03 Markov E=    -409.3598637     t=   362949.2
Qu      91859 E=     -408.7051976100 steps=  345 RMS= 0.96720E-03 Markov E=    -408.7052256     t=   362950.1
Qu      91860 E=     -398.6072625776 steps=  740 RMS= 0.74104E-03 Markov E=    -408.7051976     t=   362952.7
Qu      91861 E=     -404.2072100764 steps=  728 RMS= 0.96443E-03 Markov E=    -408.7051976     t=   362955.3
Qu      91862 E=     -405.8984842334 steps=  460 RMS= 0.86503E-03 Markov E=    -408.7051976     t=   362956.6
Qu      91863 E=     -399.3635985908 steps=  490 RMS= 0.93500E-03 Markov E=    -408.7051976     t=   362958.1
Qu      91864 E=     -391.1698780333 steps=  828 RMS= 0.92729E-03 Markov E=    -408.7051976     t=   362961.0
Qu      91865 E=     -403.2703797698 steps=  399 RMS= 0.87442E-03 Markov E=    -408.7051976     t=   362962.1
Qu      91866 E=     -408.7052312248 steps=  457 RMS= 0.83866E-03 Markov E=    -408.7051976     t=   362963.5
Qu      91867 E=     -399.3636109580 steps=  500 RMS= 0.90060E-03 Markov E=    -408.7052312     t=   362965.0
Qu      91868 E=     -408.7051901460 steps=  339 RMS= 0.95246E-03 Markov E=    -408.7052312     t=   362965.9
Qu      91869 E=     -405.8984872916 steps=  477 RMS= 0.94385E-03 Markov E=    -408.7051901     t=   362967.3
Qu      91870 E=     -405.9501235144 steps=  618 RMS= 0.62561E-03 Markov E=    -408.7051901     t=   362969.3
Qu      91871 E=     -405.9501154284 steps=  352 RMS= 0.97869E-03 Markov E=    -405.9501235     t=   362970.3
Qu      91872 E=     -409.3598727836 steps=  369 RMS= 0.93186E-03 Markov E=    -405.9501154     t=   362971.3
Qu      91873 E=     -405.9501110374 steps=  423 RMS= 0.80010E-03 Markov E=    -409.3598728     t=   362972.5
Qu      91874 E=     -405.9501215328 steps=  375 RMS= 0.95019E-03 Markov E=    -409.3598728     t=   362973.5
Qu      91875 E=     -405.9501119232 steps=  417 RMS= 0.98738E-03 Markov E=    -409.3598728     t=   362974.6
Qu      91876 E=     -405.9501029486 steps=  477 RMS= 0.67983E-03 Markov E=    -405.9501119     t=   362976.1
Qu      91877 E=     -405.9500915293 steps=  582 RMS= 0.81745E-03 Markov E=    -405.9501029     t=   362978.0
Qu      91878 E=     -405.9553402381 steps=  743 RMS= 0.89856E-03 Markov E=    -405.9500915     t=   362980.6
Qu      91879 E=     -405.9500854861 steps=  472 RMS= 0.81010E-03 Markov E=    -405.9553402     t=   362982.0
Qu      91880 E=     -405.9500508535 steps=  456 RMS= 0.99479E-03 Markov E=    -405.9500855     t=   362983.3
Qu      91881 E=     -405.9501041657 steps=  460 RMS= 0.80043E-03 Markov E=    -405.9500509     t=   362984.7
Qu      91882 E=     -405.9500871950 steps=  356 RMS= 0.93148E-03 Markov E=    -405.9501042     t=   362985.7
Qu      91883 E=     -405.9501168370 steps=  397 RMS= 0.66353E-03 Markov E=    -405.9500872     t=   362986.8
Qu      91884 E=     -409.3599126648 steps=  491 RMS= 0.97868E-03 Markov E=    -405.9501168     t=   362988.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   91885  did not converge
Qu      91885 E=  1740577.0570540470 steps= 7704 RMS= 0.49483E-01 Markov E=    -409.3599127     t=   363023.2
Qu      91886 E=     -409.3599002029 steps=  471 RMS= 0.99906E-03 Markov E=    -409.3599127     t=   363024.6
Qu      91887 E=     -409.3003188744 steps=  524 RMS= 0.96672E-03 Markov E=    -409.3599002     t=   363026.3
Qu      91888 E=     -401.6805913982 steps=  469 RMS= 0.93570E-03 Markov E=    -409.3003189     t=   363027.7
Qu      91889 E=     -408.2277216585 steps=  503 RMS= 0.99190E-03 Markov E=    -409.3003189     t=   363029.2
Qu      91890 E=     -401.5118616271 steps=  399 RMS= 0.72145E-03 Markov E=    -408.2277217     t=   363030.3
Qu      91891 E=     -409.0697197751 steps=  312 RMS= 0.98804E-03 Markov E=    -408.2277217     t=   363031.1
Qu      91892 E=     -409.0697443037 steps=  382 RMS= 0.84532E-03 Markov E=    -409.0697198     t=   363032.1
Qu      91893 E=     -396.1225184595 steps=  722 RMS= 0.98329E-03 Markov E=    -409.0697443     t=   363034.6
Qu      91894 E=     -398.7003016124 steps=  615 RMS= 0.98407E-03 Markov E=    -409.0697443     t=   363036.6
Qu      91895 E=     -392.2498363277 steps=  707 RMS= 0.91625E-03 Markov E=    -409.0697443     t=   363039.0
Qu      91896 E=     -403.1671976982 steps=  428 RMS= 0.97558E-03 Markov E=    -409.0697443     t=   363040.2
Qu      91897 E=     -409.0697174247 steps=  404 RMS= 0.98348E-03 Markov E=    -409.0697443     t=   363041.3
Qu      91898 E=     -408.2276900136 steps=  319 RMS= 0.91256E-03 Markov E=    -409.0697174     t=   363042.1
Qu      91899 E=     -399.5862026587 steps=  430 RMS= 0.97362E-03 Markov E=    -408.2276900     t=   363043.3
Qu      91900 E=     -394.5990877040 steps=  447 RMS= 0.99513E-03 Markov E=    -408.2276900     t=   363044.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      91901 E=     -409.0697363392 steps=  392 RMS= 0.67405E-03 Markov E=    -408.2276900     t=   363045.7
Qu      91902 E=     -391.1161399981 steps=  625 RMS= 0.93946E-03 Markov E=    -409.0697363     t=   363047.7
Qu      91903 E=     -398.3793821685 steps=  582 RMS= 0.92796E-03 Markov E=    -409.0697363     t=   363049.5
Qu      91904 E=     -408.2277323726 steps=  409 RMS= 0.83430E-03 Markov E=    -409.0697363     t=   363050.6
Qu      91905 E=     -408.2277283202 steps=  371 RMS= 0.70113E-03 Markov E=    -408.2277324     t=   363051.6
Qu      91906 E=     -397.7790626713 steps=  478 RMS= 0.93603E-03 Markov E=    -408.2277283     t=   363053.1
Qu      91907 E=     -402.8563816736 steps=  334 RMS= 0.86393E-03 Markov E=    -408.2277283     t=   363053.9
Qu      91908 E=     -399.5862082284 steps=  526 RMS= 0.85146E-03 Markov E=    -408.2277283     t=   363055.5
Qu      91909 E=     -408.2277210065 steps=  387 RMS= 0.72213E-03 Markov E=    -408.2277283     t=   363056.6
Qu      91910 E=     -408.2277054698 steps=  379 RMS= 0.85181E-03 Markov E=    -408.2277210     t=   363057.6
Qu      91911 E=     -403.1672028362 steps=  591 RMS= 0.84026E-03 Markov E=    -408.2277055     t=   363059.5
Qu      91912 E=     -408.2277250209 steps=  372 RMS= 0.86304E-03 Markov E=    -408.2277055     t=   363060.5
Qu      91913 E=     -401.0410293101 steps=  438 RMS= 0.91326E-03 Markov E=    -408.2277250     t=   363061.7
WARNING - Quench   91914  did not converge
Qu      91914 E=   971904.1088006214 steps=10000 RMS= 0.10670     Markov E=    -408.2277250     t=   363106.9
Qu      91915 E=     -408.2277212858 steps=  380 RMS= 0.76026E-03 Markov E=    -408.2277250     t=   363107.9
Qu      91916 E=     -405.5248475176 steps=  357 RMS= 0.91325E-03 Markov E=    -408.2277213     t=   363108.9
Qu      91917 E=     -408.2277254371 steps=  439 RMS= 0.98302E-03 Markov E=    -408.2277213     t=   363110.1
Qu      91918 E=     -408.2277236745 steps=  350 RMS= 0.81276E-03 Markov E=    -408.2277254     t=   363111.0
Qu      91919 E=     -400.8832039755 steps=  433 RMS= 0.94059E-03 Markov E=    -408.2277237     t=   363112.3
Qu      91920 E=     -408.2277344879 steps=  378 RMS= 0.96172E-03 Markov E=    -408.2277237     t=   363113.3
Qu      91921 E=     -403.4105955459 steps=  380 RMS= 0.76295E-03 Markov E=    -408.2277345     t=   363114.4
Qu      91922 E=     -403.2085560109 steps=  418 RMS= 0.85947E-03 Markov E=    -408.2277345     t=   363115.6
Qu      91923 E=     -408.2277182298 steps=  348 RMS= 0.94593E-03 Markov E=    -408.2277345     t=   363116.5
Qu      91924 E=     -408.2277266882 steps=  415 RMS= 0.90736E-03 Markov E=    -408.2277182     t=   363117.6
Qu      91925 E=     -401.1693144450 steps=  495 RMS= 0.95508E-03 Markov E=    -408.2277267     t=   363119.1
Qu      91926 E=     -403.4051749141 steps=  530 RMS= 0.93437E-03 Markov E=    -408.2277267     t=   363120.7
Qu      91927 E=     -403.2085431285 steps=  388 RMS= 0.87652E-03 Markov E=    -408.2277267     t=   363121.8
Qu      91928 E=     -403.2085553276 steps=  434 RMS= 0.78499E-03 Markov E=    -408.2277267     t=   363123.1
Qu      91929 E=     -382.1205836399 steps=  592 RMS= 0.95565E-03 Markov E=    -408.2277267     t=   363125.0
Qu      91930 E=     -408.2276938861 steps=  313 RMS= 0.81228E-03 Markov E=    -408.2277267     t=   363125.8
Qu      91931 E=     -407.7468663056 steps=  315 RMS= 0.84078E-03 Markov E=    -408.2276939     t=   363126.6
Qu      91932 E=     -400.9635797851 steps=  364 RMS= 0.78707E-03 Markov E=    -407.7468663     t=   363127.6
Qu      91933 E=     -402.9052295609 steps=  515 RMS= 0.99145E-03 Markov E=    -407.7468663     t=   363129.2
Qu      91934 E=     -399.7262719668 steps=  678 RMS= 0.95723E-03 Markov E=    -407.7468663     t=   363131.5
Qu      91935 E=     -402.9052001549 steps=  369 RMS= 0.96834E-03 Markov E=    -407.7468663     t=   363132.5
Qu      91936 E=     -402.2043429579 steps=  381 RMS= 0.72172E-03 Markov E=    -407.7468663     t=   363133.6
Qu      91937 E=     -391.4599691537 steps=  675 RMS= 0.94164E-03 Markov E=    -407.7468663     t=   363135.7
Qu      91938 E=     -397.9791450513 steps=  415 RMS= 0.99667E-03 Markov E=    -407.7468663     t=   363136.9
Qu      91939 E=     1183.4193677304 steps=  645 RMS= 0.94914E-03 Markov E=    -407.7468663     t=   363139.1
Qu      91940 E=     -397.9067307063 steps=  532 RMS= 0.88037E-03 Markov E=    -407.7468663     t=   363140.7
Qu      91941 E=     -408.7032990003 steps=  354 RMS= 0.83941E-03 Markov E=    -407.7468663     t=   363141.6
Qu      91942 E=     -400.4413841256 steps=  338 RMS= 0.98509E-03 Markov E=    -408.7032990     t=   363142.5
Qu      91943 E=     -402.8163240906 steps=  507 RMS= 0.78330E-03 Markov E=    -408.7032990     t=   363144.1
Qu      91944 E=     -400.4414274117 steps=  400 RMS= 0.78501E-03 Markov E=    -408.7032990     t=   363145.2
Qu      91945 E=     2092.7228480681 steps=  686 RMS= 0.99284E-03 Markov E=    -408.7032990     t=   363147.5
Qu      91946 E=     -399.7587523126 steps=  446 RMS= 0.98822E-03 Markov E=    -408.7032990     t=   363148.8
Qu      91947 E=     -408.7065114020 steps=  641 RMS= 0.80157E-03 Markov E=    -408.7032990     t=   363150.9
Qu      91948 E=     -397.1805355977 steps=  518 RMS= 0.67466E-03 Markov E=    -408.7065114     t=   363152.5
Qu      91949 E=     -400.4414396682 steps=  504 RMS= 0.92102E-03 Markov E=    -408.7065114     t=   363154.1
Qu      91950 E=     -390.1957136845 steps=  659 RMS= 0.53352E-03 Markov E=    -408.7065114     t=   363156.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      91951 E=     -402.2043388375 steps=  455 RMS= 0.92042E-03 Markov E=    -408.7065114     t=   363157.6
Qu      91952 E=     -401.6148924947 steps=  728 RMS= 0.84481E-03 Markov E=    -408.7065114     t=   363160.0
Qu      91953 E=     -408.7107957607 steps=  710 RMS= 0.85653E-03 Markov E=    -408.7065114     t=   363162.4
Qu      91954 E=     -408.7032889241 steps=  353 RMS= 0.83500E-03 Markov E=    -408.7107958     t=   363163.3
Qu      91955 E=     -395.5661097738 steps=  747 RMS= 0.97615E-03 Markov E=    -408.7032889     t=   363165.9
Qu      91956 E=     -400.4414335660 steps=  499 RMS= 0.98684E-03 Markov E=    -408.7032889     t=   363167.4
Qu      91957 E=     -404.0587375145 steps=  546 RMS= 0.93592E-03 Markov E=    -408.7032889     t=   363169.2
Qu      91958 E=     -396.3039622715 steps=  514 RMS= 0.96708E-03 Markov E=    -408.7032889     t=   363170.8
Qu      91959 E=     -408.7032733054 steps=  313 RMS= 0.78247E-03 Markov E=    -408.7032889     t=   363171.5
Qu      91960 E=     -398.8360896570 steps=  762 RMS= 0.90165E-03 Markov E=    -408.7032733     t=   363174.2
Qu      91961 E=     -408.7032746541 steps=  309 RMS= 0.92556E-03 Markov E=    -408.7032733     t=   363175.0
Qu      91962 E=     -402.9052126649 steps=  317 RMS= 0.98224E-03 Markov E=    -408.7032747     t=   363175.8
Qu      91963 E=     -402.8162724375 steps=  428 RMS= 0.96612E-03 Markov E=    -408.7032747     t=   363177.0
Qu      91964 E=     -398.8361023352 steps=  711 RMS= 0.49798E-03 Markov E=    -408.7032747     t=   363179.4
Qu      91965 E=     -395.3278746417 steps=  638 RMS= 0.99078E-03 Markov E=    -408.7032747     t=   363181.5
Qu      91966 E=     -403.3327361602 steps=  408 RMS= 0.95620E-03 Markov E=    -408.7032747     t=   363182.6
Qu      91967 E=     -389.4404801829 steps=  746 RMS= 0.82509E-03 Markov E=    -408.7032747     t=   363185.2
Qu      91968 E=     -408.7033079589 steps=  711 RMS= 0.93342E-03 Markov E=    -408.7032747     t=   363187.7
Qu      91969 E=     -408.7033059028 steps=  341 RMS= 0.89802E-03 Markov E=    -408.7033080     t=   363188.6
Qu      91970 E=     -408.7033020909 steps=  316 RMS= 0.90412E-03 Markov E=    -408.7033059     t=   363189.4
Qu      91971 E=     -409.6522516335 steps=  491 RMS= 0.68769E-03 Markov E=    -408.7033021     t=   363190.8
Qu      91972 E=     -404.7415837999 steps=  437 RMS= 0.94888E-03 Markov E=    -409.6522516     t=   363192.1
Qu      91973 E=     -397.2800401714 steps=  386 RMS= 0.85519E-03 Markov E=    -409.6522516     t=   363193.2
Qu      91974 E=     -405.3141160787 steps=  588 RMS= 0.98627E-03 Markov E=    -409.6522516     t=   363195.1
Qu      91975 E=     -390.4242860088 steps= 1040 RMS= 0.50394E-03 Markov E=    -409.6522516     t=   363199.0
Qu      91976 E=     -409.6522242421 steps=  310 RMS= 0.79735E-03 Markov E=    -409.6522516     t=   363199.8
Qu      91977 E=     -405.3141252187 steps=  543 RMS= 0.67063E-03 Markov E=    -409.6522242     t=   363201.5
Qu      91978 E=     -400.6127167173 steps=  642 RMS= 0.78236E-03 Markov E=    -409.6522242     t=   363203.7
Qu      91979 E=     -409.6521838821 steps=  296 RMS= 0.92708E-03 Markov E=    -409.6522242     t=   363204.4
Qu      91980 E=     -409.6522602243 steps=  397 RMS= 0.95645E-03 Markov E=    -409.6521839     t=   363205.5
Qu      91981 E=     -405.3141320938 steps=  627 RMS= 0.73264E-03 Markov E=    -409.6522602     t=   363207.6
Qu      91982 E=     3258.9322205203 steps=  506 RMS= 0.78693E-03 Markov E=    -409.6522602     t=   363209.1
Qu      91983 E=     -409.6522374511 steps=  300 RMS= 0.92814E-03 Markov E=    -409.6522602     t=   363209.9
Qu      91984 E=     2084.2886689521 steps=  638 RMS= 0.76570E-03 Markov E=    -409.6522375     t=   363212.0
Qu      91985 E=     -404.6108266602 steps=  465 RMS= 0.98383E-03 Markov E=    -409.6522375     t=   363213.4
Qu      91986 E=     -398.0747314684 steps=  550 RMS= 0.93474E-03 Markov E=    -409.6522375     t=   363215.1
Qu      91987 E=     -409.1229199929 steps=  663 RMS= 0.99179E-03 Markov E=    -409.6522375     t=   363217.4
Qu      91988 E=     -398.3780361746 steps=  488 RMS= 0.91137E-03 Markov E=    -409.6522375     t=   363218.9
Qu      91989 E=     -398.4229606505 steps=  506 RMS= 0.96822E-03 Markov E=    -409.6522375     t=   363220.4
Qu      91990 E=     -390.1347470125 steps=  484 RMS= 0.73543E-03 Markov E=    -409.6522375     t=   363221.8
Qu      91991 E=     -395.5453352212 steps=  692 RMS= 0.95987E-03 Markov E=    -409.6522375     t=   363224.2
Qu      91992 E=     -408.4322728980 steps=  404 RMS= 0.95752E-03 Markov E=    -409.6522375     t=   363225.3
Qu      91993 E=     -403.3078813931 steps=  556 RMS= 0.93055E-03 Markov E=    -408.4322729     t=   363227.1
Qu      91994 E=     -408.4322772194 steps=  345 RMS= 0.65604E-03 Markov E=    -408.4322729     t=   363228.1
Qu      91995 E=     -405.2421420192 steps=  431 RMS= 0.84732E-03 Markov E=    -408.4322772     t=   363229.3
Qu      91996 E=     -408.4322747210 steps=  340 RMS= 0.93794E-03 Markov E=    -408.4322772     t=   363230.2
Qu      91997 E=     -405.1321881317 steps=  693 RMS= 0.92017E-03 Markov E=    -408.4322747     t=   363232.7
Qu      91998 E=     -408.1236520895 steps=  374 RMS= 0.97185E-03 Markov E=    -408.4322747     t=   363233.7
Qu      91999 E=     -398.5649078886 steps=  744 RMS= 0.72654E-03 Markov E=    -408.1236521     t=   363236.3
Qu      92000 E=     -381.9713624147 steps=  651 RMS= 0.86147E-03 Markov E=    -408.1236521     t=   363238.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      92001 E=     -402.2555450701 steps=  632 RMS= 0.97001E-03 Markov E=    -408.1236521     t=   363240.6
Qu      92002 E=     -408.1236511561 steps=  398 RMS= 0.99760E-03 Markov E=    -408.1236521     t=   363241.7
Qu      92003 E=     -393.9251418466 steps=  473 RMS= 0.99165E-03 Markov E=    -408.1236512     t=   363243.1
Qu      92004 E=     -397.2155590972 steps=  520 RMS= 0.96018E-03 Markov E=    -408.1236512     t=   363244.8
Qu      92005 E=     2153.9899866011 steps=  502 RMS= 0.90558E-03 Markov E=    -408.1236512     t=   363246.3
Qu      92006 E=     -409.6521768127 steps=  321 RMS= 0.89240E-03 Markov E=    -408.1236512     t=   363247.1
Qu      92007 E=     -403.9764003418 steps=  844 RMS= 0.97404E-03 Markov E=    -409.6521768     t=   363250.1
Qu      92008 E=     -401.6104502627 steps=  553 RMS= 0.90073E-03 Markov E=    -409.6521768     t=   363251.9
Qu      92009 E=     -397.2800862269 steps=  464 RMS= 0.83017E-03 Markov E=    -409.6521768     t=   363253.3
Qu      92010 E=     -400.2573668132 steps=  619 RMS= 0.84603E-03 Markov E=    -409.6521768     t=   363255.3
Qu      92011 E=     -409.6522447649 steps=  344 RMS= 0.91870E-03 Markov E=    -409.6521768     t=   363256.2
Qu      92012 E=     -381.1593431783 steps=  854 RMS= 0.60595E-03 Markov E=    -409.6522448     t=   363259.4
Qu      92013 E=     -395.6007411287 steps=  618 RMS= 0.89591E-03 Markov E=    -409.6522448     t=   363261.5
Qu      92014 E=     -397.7023460650 steps=  698 RMS= 0.70050E-03 Markov E=    -409.6522448     t=   363263.8
Qu      92015 E=     -408.4837336071 steps=  424 RMS= 0.86318E-03 Markov E=    -409.6522448     t=   363265.0
Qu      92016 E=     -392.6338023666 steps=  502 RMS= 0.87211E-03 Markov E=    -409.6522448     t=   363266.5
Qu      92017 E=     -409.6522498446 steps=  400 RMS= 0.86359E-03 Markov E=    -409.6522448     t=   363267.6
Qu      92018 E=     -398.0634215066 steps=  889 RMS= 0.74568E-03 Markov E=    -409.6522498     t=   363270.8
Qu      92019 E=     -397.2800685962 steps=  452 RMS= 0.91202E-03 Markov E=    -409.6522498     t=   363272.1
Qu      92020 E=     -405.3140909499 steps=  603 RMS= 0.98902E-03 Markov E=    -409.6522498     t=   363274.1
Qu      92021 E=     -409.6522468821 steps=  375 RMS= 0.92892E-03 Markov E=    -409.6522498     t=   363275.1
Qu      92022 E=     -394.5223688444 steps=  891 RMS= 0.71903E-03 Markov E=    -409.6522469     t=   363278.5
Qu      92023 E=     -397.4394426436 steps=  764 RMS= 0.94601E-03 Markov E=    -409.6522469     t=   363281.2
Qu      92024 E=     -405.0972504919 steps=  480 RMS= 0.97594E-03 Markov E=    -409.6522469     t=   363282.6
Qu      92025 E=     -392.4123621949 steps=  729 RMS= 0.84980E-03 Markov E=    -409.6522469     t=   363285.1
Qu      92026 E=     -409.6522410412 steps=  420 RMS= 0.98190E-03 Markov E=    -409.6522469     t=   363286.3
Qu      92027 E=     -404.4451183899 steps=  520 RMS= 0.77827E-03 Markov E=    -409.6522410     t=   363288.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92028  did not converge
Qu      92028 E=  1063718.8019807880 steps= 7685 RMS= 0.23281E-01 Markov E=    -409.6522410     t=   363323.1
Qu      92029 E=     -404.7415802210 steps=  373 RMS= 0.82498E-03 Markov E=    -409.6522410     t=   363324.1
Qu      92030 E=     -398.0747415858 steps=  874 RMS= 0.67914E-03 Markov E=    -409.6522410     t=   363327.3
Qu      92031 E=     -409.6522616534 steps=  534 RMS= 0.78020E-03 Markov E=    -409.6522410     t=   363329.0
Qu      92032 E=     -400.2573687875 steps=  601 RMS= 0.79027E-03 Markov E=    -409.6522617     t=   363330.9
Qu      92033 E=     -402.7953507811 steps=  649 RMS= 0.97486E-03 Markov E=    -409.6522617     t=   363333.1
Qu      92034 E=     3296.2662165338 steps=  748 RMS= 0.83652E-03 Markov E=    -409.6522617     t=   363335.6
Qu      92035 E=     -400.6127283272 steps=  533 RMS= 0.84333E-03 Markov E=    -409.6522617     t=   363337.3
Qu      92036 E=     -400.2573695002 steps=  819 RMS= 0.79747E-03 Markov E=    -409.6522617     t=   363340.3
Qu      92037 E=     -400.4132490702 steps=  866 RMS= 0.95646E-03 Markov E=    -409.6522617     t=   363343.4
Qu      92038 E=     -397.9464696103 steps=  389 RMS= 0.96973E-03 Markov E=    -409.6522617     t=   363344.4
Qu      92039 E=     -409.6522042935 steps=  365 RMS= 0.94173E-03 Markov E=    -409.6522617     t=   363345.4
Qu      92040 E=     -392.8871729879 steps=  906 RMS= 0.77254E-03 Markov E=    -409.6522043     t=   363348.7
Qu      92041 E=     -409.1229252179 steps=  401 RMS= 0.89619E-03 Markov E=    -409.6522043     t=   363349.8
Qu      92042 E=     -393.0703460202 steps=  628 RMS= 0.68430E-03 Markov E=    -409.1229252     t=   363351.9
Qu      92043 E=     -390.8613590392 steps=  786 RMS= 0.96399E-03 Markov E=    -409.1229252     t=   363354.7
Qu      92044 E=     -395.8949836688 steps=  458 RMS= 0.95040E-03 Markov E=    -409.1229252     t=   363356.0
Qu      92045 E=     -397.4280175998 steps=  392 RMS= 0.92082E-03 Markov E=    -409.1229252     t=   363357.1
Qu      92046 E=     -397.4689688808 steps=  703 RMS= 0.76560E-03 Markov E=    -409.1229252     t=   363359.5
Qu      92047 E=     -400.9290544861 steps=  559 RMS= 0.85634E-03 Markov E=    -409.1229252     t=   363361.3
Qu      92048 E=     -405.7821650935 steps=  328 RMS= 0.76681E-03 Markov E=    -409.1229252     t=   363362.2
Qu      92049 E=     -400.3957099593 steps=  402 RMS= 0.80631E-03 Markov E=    -409.1229252     t=   363363.3
Qu      92050 E=     -400.9290578831 steps=  513 RMS= 0.99486E-03 Markov E=    -409.1229252     t=   363364.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      92051 E=     -395.6939318457 steps=  662 RMS= 0.84356E-03 Markov E=    -409.1229252     t=   363367.1
Qu      92052 E=     -402.2364415908 steps=  523 RMS= 0.90844E-03 Markov E=    -409.1229252     t=   363368.7
Qu      92053 E=     -405.3141322305 steps=  417 RMS= 0.99002E-03 Markov E=    -409.1229252     t=   363369.9
Qu      92054 E=     -405.3140266062 steps=  330 RMS= 0.93526E-03 Markov E=    -409.1229252     t=   363370.8
Qu      92055 E=     -390.8576520406 steps=  758 RMS= 0.95122E-03 Markov E=    -409.1229252     t=   363373.4
Qu      92056 E=     -393.8521088729 steps=  403 RMS= 0.98534E-03 Markov E=    -409.1229252     t=   363374.5
Qu      92057 E=     -392.0458708132 steps=  659 RMS= 0.78125E-03 Markov E=    -409.1229252     t=   363376.8
Qu      92058 E=     -405.0972712583 steps=  437 RMS= 0.72809E-03 Markov E=    -409.1229252     t=   363378.1
Qu      92059 E=     -409.1229090260 steps=  357 RMS= 0.98488E-03 Markov E=    -409.1229252     t=   363379.0
Qu      92060 E=     -409.1228989250 steps=  328 RMS= 0.91252E-03 Markov E=    -409.1229090     t=   363379.9
Qu      92061 E=     -405.3159829307 steps=  637 RMS= 0.79664E-03 Markov E=    -409.1228989     t=   363382.0
Qu      92062 E=     -402.5594027323 steps=  438 RMS= 0.93085E-03 Markov E=    -409.1228989     t=   363383.2
Qu      92063 E=     -409.1229084824 steps=  313 RMS= 0.95919E-03 Markov E=    -409.1228989     t=   363384.0
Qu      92064 E=     -390.2022236240 steps=  479 RMS= 0.96169E-03 Markov E=    -409.1229085     t=   363385.4
Qu      92065 E=     -409.1229206839 steps=  342 RMS= 0.96497E-03 Markov E=    -409.1229085     t=   363386.3
Qu      92066 E=     -405.3141160203 steps=  471 RMS= 0.99643E-03 Markov E=    -409.1229207     t=   363387.7
Qu      92067 E=     -409.1228845578 steps=  311 RMS= 0.87794E-03 Markov E=    -409.1229207     t=   363388.5
Qu      92068 E=     -391.9866137684 steps=  492 RMS= 0.96709E-03 Markov E=    -409.1228846     t=   363390.0
Qu      92069 E=     -395.8950075493 steps=  459 RMS= 0.92843E-03 Markov E=    -409.1228846     t=   363391.3
Qu      92070 E=     -403.9763981819 steps=  466 RMS= 0.97518E-03 Markov E=    -409.1228846     t=   363392.7
Qu      92071 E=     -409.1228789855 steps=  405 RMS= 0.85650E-03 Markov E=    -409.1228846     t=   363393.8
Qu      92072 E=     -402.3062271895 steps=  753 RMS= 0.67708E-03 Markov E=    -409.1228790     t=   363396.5
Qu      92073 E=     -409.1229234142 steps=  391 RMS= 0.91977E-03 Markov E=    -409.1228790     t=   363397.6
Qu      92074 E=     3275.4719917111 steps=  834 RMS= 0.71198E-03 Markov E=    -409.1229234     t=   363400.5
Qu      92075 E=     -400.7035400598 steps=  635 RMS= 0.94586E-03 Markov E=    -409.1229234     t=   363402.6
Qu      92076 E=     -393.9909829946 steps=  801 RMS= 0.86452E-03 Markov E=    -409.1229234     t=   363405.5
Qu      92077 E=     -400.2586168015 steps=  488 RMS= 0.99020E-03 Markov E=    -409.1229234     t=   363407.0
Qu      92078 E=     -395.7909649610 steps=  527 RMS= 0.84064E-03 Markov E=    -409.1229234     t=   363408.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92079  did not converge
Qu      92079 E=   418574.8956211893 steps= 4761 RMS= 0.16340E-01 Markov E=    -409.1229234     t=   363430.1
Qu      92080 E=     -402.4771836831 steps=  459 RMS= 0.97890E-03 Markov E=    -409.1229234     t=   363431.4
Qu      92081 E=     -393.8522514494 steps=  498 RMS= 0.99154E-03 Markov E=    -409.1229234     t=   363432.9
Qu      92082 E=     -400.9290834261 steps=  606 RMS= 0.94867E-03 Markov E=    -409.1229234     t=   363434.9
Qu      92083 E=     2973.9612765348 steps=  500 RMS= 0.96960E-03 Markov E=    -409.1229234     t=   363436.4
Qu      92084 E=     -405.0972551885 steps=  369 RMS= 0.98807E-03 Markov E=    -409.1229234     t=   363437.4
Qu      92085 E=     -398.3780115881 steps=  490 RMS= 0.98728E-03 Markov E=    -405.0972552     t=   363438.9
Qu      92086 E=     -409.1229217622 steps=  423 RMS= 0.80549E-03 Markov E=    -405.0972552     t=   363440.1
Qu      92087 E=     -401.8346938009 steps=  449 RMS= 0.90885E-03 Markov E=    -409.1229218     t=   363441.4
Qu      92088 E=     -409.7732867984 steps=  393 RMS= 0.77806E-03 Markov E=    -409.1229218     t=   363442.5
Qu      92089 E=     -405.8948737566 steps=  414 RMS= 0.84889E-03 Markov E=    -409.7732868     t=   363443.7
Qu      92090 E=     -394.7487962478 steps= 1217 RMS= 0.69767E-03 Markov E=    -409.7732868     t=   363448.4
Qu      92091 E=     2969.6320761985 steps=  708 RMS= 0.94131E-03 Markov E=    -409.7732868     t=   363450.9
Qu      92092 E=     -409.7732932349 steps=  327 RMS= 0.80255E-03 Markov E=    -409.7732868     t=   363451.7
Qu      92093 E=     -409.7733046881 steps=  367 RMS= 0.75085E-03 Markov E=    -409.7732932     t=   363452.7
Qu      92094 E=     -409.7733026114 steps=  439 RMS= 0.87359E-03 Markov E=    -409.7733047     t=   363453.9
Qu      92095 E=     -409.7732836806 steps=  413 RMS= 0.91154E-03 Markov E=    -409.7733026     t=   363455.1
Qu      92096 E=     -401.6805599575 steps=  639 RMS= 0.90758E-03 Markov E=    -409.7732837     t=   363457.2
Qu      92097 E=     -399.3964369255 steps=  722 RMS= 0.66135E-03 Markov E=    -409.7732837     t=   363459.7
Qu      92098 E=     -396.4708673637 steps=  514 RMS= 0.98227E-03 Markov E=    -409.7732837     t=   363461.3
Qu      92099 E=     -409.3003188535 steps=  490 RMS= 0.85465E-03 Markov E=    -409.7732837     t=   363462.8
Qu      92100 E=     -396.4708593174 steps=  605 RMS= 0.92353E-03 Markov E=    -409.7732837     t=   363464.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      92101 E=     -409.7732600243 steps=  388 RMS= 0.94918E-03 Markov E=    -409.7732837     t=   363465.9
Qu      92102 E=     -401.6807225381 steps=  691 RMS= 0.95835E-03 Markov E=    -409.7732600     t=   363468.3
Qu      92103 E=     -409.7733104904 steps=  406 RMS= 0.79277E-03 Markov E=    -409.7732600     t=   363469.4
Qu      92104 E=     -405.8948576455 steps=  471 RMS= 0.92057E-03 Markov E=    -409.7733105     t=   363470.8
Qu      92105 E=     -405.6706403875 steps=  366 RMS= 0.91896E-03 Markov E=    -409.7733105     t=   363471.8
Qu      92106 E=     -405.6706810436 steps=  371 RMS= 0.97753E-03 Markov E=    -409.7733105     t=   363472.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92107  did not converge
Qu      92107 E=   418580.3505585105 steps= 6837 RMS= 0.36048E-02 Markov E=    -409.7733105     t=   363503.9
Qu      92108 E=     -394.6735283054 steps=  411 RMS= 0.99969E-03 Markov E=    -409.7733105     t=   363505.0
Qu      92109 E=     -405.1872969833 steps=  638 RMS= 0.83360E-03 Markov E=    -409.7733105     t=   363507.1
Qu      92110 E=     -409.7732957693 steps=  342 RMS= 0.89845E-03 Markov E=    -409.7733105     t=   363508.0
Qu      92111 E=     -406.5360284771 steps=  432 RMS= 0.89693E-03 Markov E=    -409.7732958     t=   363509.3
Qu      92112 E=     -405.6706953522 steps=  432 RMS= 0.76128E-03 Markov E=    -409.7732958     t=   363510.5
Qu      92113 E=     -390.3390426988 steps=  692 RMS= 0.85875E-03 Markov E=    -409.7732958     t=   363512.8
Qu      92114 E=     -400.7175957842 steps=  702 RMS= 0.92852E-03 Markov E=    -409.7732958     t=   363515.1
Qu      92115 E=     -410.1239458871 steps=  399 RMS= 0.95153E-03 Markov E=    -409.7732958     t=   363516.2
Qu      92116 E=     -405.6707115419 steps=  504 RMS= 0.72372E-03 Markov E=    -410.1239459     t=   363517.8
Qu      92117 E=     -404.8703401005 steps=  703 RMS= 0.88885E-03 Markov E=    -410.1239459     t=   363520.2
Qu      92118 E=     -410.1239235496 steps=  367 RMS= 0.77362E-03 Markov E=    -410.1239459     t=   363521.2
Qu      92119 E=     -409.7732607243 steps=  375 RMS= 0.98213E-03 Markov E=    -410.1239235     t=   363522.2
Qu      92120 E=     -390.5385862141 steps=  555 RMS= 0.98074E-03 Markov E=    -410.1239235     t=   363524.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92121  did not converge
Qu      92121 E=   557868.0986602346 steps= 5172 RMS= 0.13574E-01 Markov E=    -410.1239235     t=   363547.6
Qu      92122 E=     -404.8704160436 steps=  851 RMS= 0.97234E-03 Markov E=    -410.1239235     t=   363550.7
Qu      92123 E=     -401.1741735836 steps=  629 RMS= 0.80147E-03 Markov E=    -410.1239235     t=   363552.8
Qu      92124 E=     -410.1239366951 steps=  358 RMS= 0.98745E-03 Markov E=    -410.1239235     t=   363553.8
Qu      92125 E=     -397.8961710681 steps=  765 RMS= 0.91726E-03 Markov E=    -410.1239367     t=   363556.5
Qu      92126 E=     -401.1742041799 steps=  652 RMS= 0.98802E-03 Markov E=    -410.1239367     t=   363558.7
Qu      92127 E=     -399.7598711318 steps=  742 RMS= 0.77948E-03 Markov E=    -410.1239367     t=   363561.2
Qu      92128 E=     -397.9016924233 steps=  507 RMS= 0.87051E-03 Markov E=    -410.1239367     t=   363562.8
Qu      92129 E=     -381.9721497767 steps=  599 RMS= 0.73787E-03 Markov E=    -410.1239367     t=   363564.7
Qu      92130 E=     2970.8608893872 steps=  667 RMS= 0.99113E-03 Markov E=    -410.1239367     t=   363567.0
Qu      92131 E=     -410.1239195336 steps=  388 RMS= 0.89420E-03 Markov E=    -410.1239367     t=   363568.0
Qu      92132 E=     -399.3329274577 steps=  462 RMS= 0.98389E-03 Markov E=    -410.1239195     t=   363569.4
Qu      92133 E=     -385.7583045382 steps=  583 RMS= 0.90133E-03 Markov E=    -410.1239195     t=   363571.3
Qu      92134 E=     -401.3918672965 steps=  583 RMS= 0.90674E-03 Markov E=    -410.1239195     t=   363573.2
Qu      92135 E=     -401.3917767515 steps=  795 RMS= 0.76848E-03 Markov E=    -410.1239195     t=   363576.1
Qu      92136 E=     -392.0979299911 steps=  607 RMS= 0.94858E-03 Markov E=    -410.1239195     t=   363578.0
Qu      92137 E=     -397.9016725452 steps=  528 RMS= 0.90185E-03 Markov E=    -410.1239195     t=   363579.6
Qu      92138 E=     -410.1239203912 steps=  360 RMS= 0.98532E-03 Markov E=    -410.1239195     t=   363580.5
Qu      92139 E=     -401.1741810140 steps=  591 RMS= 0.91582E-03 Markov E=    -410.1239204     t=   363582.5
Qu      92140 E=     -405.8948796101 steps=  497 RMS= 0.74339E-03 Markov E=    -410.1239204     t=   363584.0
Qu      92141 E=     -410.1239453189 steps=  456 RMS= 0.62109E-03 Markov E=    -410.1239204     t=   363585.3
Qu      92142 E=     -399.3363320186 steps=  566 RMS= 0.74859E-03 Markov E=    -410.1239453     t=   363587.1
Qu      92143 E=     -397.9016846805 steps=  425 RMS= 0.72991E-03 Markov E=    -410.1239453     t=   363588.3
Qu      92144 E=     -405.8948946311 steps=  828 RMS= 0.97344E-03 Markov E=    -410.1239453     t=   363591.4
Qu      92145 E=     -396.2558138797 steps=  478 RMS= 0.92543E-03 Markov E=    -410.1239453     t=   363592.8
Qu      92146 E=     -410.1239339229 steps=  334 RMS= 0.68313E-03 Markov E=    -410.1239453     t=   363593.7
Qu      92147 E=     -405.1772766237 steps=  491 RMS= 0.94084E-03 Markov E=    -410.1239339     t=   363595.2
Qu      92148 E=     -393.4920991832 steps=  774 RMS= 0.72941E-03 Markov E=    -410.1239339     t=   363597.9
Qu      92149 E=     -410.1239540542 steps=  472 RMS= 0.75064E-03 Markov E=    -410.1239339     t=   363599.3
Qu      92150 E=     -405.1772137590 steps=  555 RMS= 0.84717E-03 Markov E=    -410.1239541     t=   363601.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      92151 E=     -397.9015781253 steps=  421 RMS= 0.92524E-03 Markov E=    -410.1239541     t=   363602.3
Qu      92152 E=     -401.3918328094 steps=  605 RMS= 0.82617E-03 Markov E=    -410.1239541     t=   363604.3
Qu      92153 E=     -399.7453699438 steps=  608 RMS= 0.99574E-03 Markov E=    -410.1239541     t=   363606.3
Qu      92154 E=     -402.7177563090 steps=  930 RMS= 0.97050E-03 Markov E=    -410.1239541     t=   363609.7
Qu      92155 E=     -392.4613607348 steps=  913 RMS= 0.69958E-03 Markov E=    -410.1239541     t=   363613.0
Qu      92156 E=     -405.6706897272 steps=  391 RMS= 0.83770E-03 Markov E=    -410.1239541     t=   363614.0
Qu      92157 E=     -400.6611008929 steps=  809 RMS= 0.87442E-03 Markov E=    -410.1239541     t=   363616.9
Qu      92158 E=     -405.1772687452 steps=  366 RMS= 0.82021E-03 Markov E=    -410.1239541     t=   363617.9
Qu      92159 E=     -410.1239448417 steps=  345 RMS= 0.94956E-03 Markov E=    -410.1239541     t=   363618.8
Qu      92160 E=     -408.6059749979 steps=  444 RMS= 0.93511E-03 Markov E=    -410.1239448     t=   363620.1
Qu      92161 E=     -405.1772772572 steps=  400 RMS= 0.87692E-03 Markov E=    -410.1239448     t=   363621.2
Qu      92162 E=     -401.2876375158 steps=  542 RMS= 0.94584E-03 Markov E=    -410.1239448     t=   363622.9
Qu      92163 E=     -397.9016650376 steps=  466 RMS= 0.95264E-03 Markov E=    -410.1239448     t=   363624.3
Qu      92164 E=     -397.9016998246 steps=  481 RMS= 0.94782E-03 Markov E=    -410.1239448     t=   363625.7
Qu      92165 E=     -408.8448428772 steps=  352 RMS= 0.97726E-03 Markov E=    -410.1239448     t=   363626.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92166  did not converge
Qu      92166 E=   407363.5257314044 steps= 6128 RMS= 0.47254E-02 Markov E=    -408.8448429     t=   363654.9
Qu      92167 E=     -404.9888416292 steps=  724 RMS= 0.60700E-03 Markov E=    -408.8448429     t=   363657.5
Qu      92168 E=     -402.8030625593 steps=  472 RMS= 0.88520E-03 Markov E=    -408.8448429     t=   363658.8
Qu      92169 E=     -408.8448343648 steps=  373 RMS= 0.95756E-03 Markov E=    -408.8448429     t=   363659.8
Qu      92170 E=     -406.6363275817 steps=  654 RMS= 0.89998E-03 Markov E=    -408.8448344     t=   363662.1
Qu      92171 E=     -404.2006257274 steps=  657 RMS= 0.83683E-03 Markov E=    -408.8448344     t=   363664.3
Qu      92172 E=     -382.2974544770 steps=  519 RMS= 0.98989E-03 Markov E=    -404.2006257     t=   363665.9
Qu      92173 E=     -405.7078429823 steps=  567 RMS= 0.75393E-03 Markov E=    -404.2006257     t=   363667.8
Qu      92174 E=     -405.2501243308 steps=  454 RMS= 0.73861E-03 Markov E=    -405.7078430     t=   363669.1
Qu      92175 E=     -405.2501283014 steps=  614 RMS= 0.83462E-03 Markov E=    -405.7078430     t=   363671.2
Qu      92176 E=     -405.2501288426 steps=  368 RMS= 0.86717E-03 Markov E=    -405.2501283     t=   363672.2
Qu      92177 E=     -408.6826785690 steps=  320 RMS= 0.95790E-03 Markov E=    -405.2501288     t=   363673.0
Qu      92178 E=     -405.5749360410 steps=  498 RMS= 0.76622E-03 Markov E=    -408.6826786     t=   363674.5
Qu      92179 E=     -405.7078440178 steps=  419 RMS= 0.90432E-03 Markov E=    -408.6826786     t=   363675.7
Qu      92180 E=     -399.0236072764 steps=  516 RMS= 0.96564E-03 Markov E=    -408.6826786     t=   363677.3
Qu      92181 E=     -399.0606945814 steps=  386 RMS= 0.98023E-03 Markov E=    -408.6826786     t=   363678.4
Qu      92182 E=     -391.6564999160 steps=  685 RMS= 0.91827E-03 Markov E=    -408.6826786     t=   363680.7
Qu      92183 E=     -394.1495690339 steps=  911 RMS= 0.83450E-03 Markov E=    -408.6826786     t=   363684.1
Qu      92184 E=     -384.8945355515 steps=  958 RMS= 0.63366E-03 Markov E=    -408.6826786     t=   363687.6
Qu      92185 E=     -399.4270409247 steps=  457 RMS= 0.85020E-03 Markov E=    -408.6826786     t=   363689.0
Qu      92186 E=     -400.0328217529 steps=  538 RMS= 0.92943E-03 Markov E=    -408.6826786     t=   363690.7
Qu      92187 E=     -405.7077946198 steps=  398 RMS= 0.96773E-03 Markov E=    -408.6826786     t=   363691.8
Qu      92188 E=     -408.6826866127 steps=  444 RMS= 0.96690E-03 Markov E=    -408.6826786     t=   363693.1
Qu      92189 E=     -405.2501217565 steps=  433 RMS= 0.80156E-03 Markov E=    -408.6826866     t=   363694.4
Qu      92190 E=     -399.9573216834 steps=  410 RMS= 0.98684E-03 Markov E=    -408.6826866     t=   363695.5
Qu      92191 E=     -408.6826805525 steps=  315 RMS= 0.77254E-03 Markov E=    -408.6826866     t=   363696.3
Qu      92192 E=     -408.6827342303 steps=  883 RMS= 0.84366E-03 Markov E=    -408.6826806     t=   363699.6
Qu      92193 E=     -408.4659392275 steps=  349 RMS= 0.95466E-03 Markov E=    -408.6827342     t=   363700.5
Qu      92194 E=     -408.0626567367 steps=  697 RMS= 0.99600E-03 Markov E=    -408.6827342     t=   363702.9
Qu      92195 E=     -408.0626148823 steps=  392 RMS= 0.99572E-03 Markov E=    -408.0626567     t=   363704.0
Qu      92196 E=     2974.7168231970 steps=  516 RMS= 0.95853E-03 Markov E=    -408.0626149     t=   363705.6
Qu      92197 E=     -387.6892240302 steps=  505 RMS= 0.90987E-03 Markov E=    -408.0626149     t=   363707.2
Qu      92198 E=     -404.7275766645 steps=  441 RMS= 0.98468E-03 Markov E=    -408.0626149     t=   363708.4
Qu      92199 E=     -398.9645233113 steps=  716 RMS= 0.93514E-03 Markov E=    -408.0626149     t=   363710.9
Qu      92200 E=     -404.7275546819 steps=  486 RMS= 0.94307E-03 Markov E=    -408.0626149     t=   363712.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu      92201 E=     -389.6477093085 steps=  783 RMS= 0.98997E-03 Markov E=    -408.0626149     t=   363715.2
Qu      92202 E=     -408.0626077834 steps=  332 RMS= 0.90951E-03 Markov E=    -408.0626149     t=   363716.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92203  did not converge
Qu      92203 E=  1644843.8708403830 steps= 8368 RMS= 0.67003E-01 Markov E=    -408.0626078     t=   363754.8
Qu      92204 E=     -408.0626152779 steps=  476 RMS= 0.77037E-03 Markov E=    -408.0626078     t=   363756.3
Qu      92205 E=   147612.5380155624 steps= 3665 RMS= 0.82161E-03 Markov E=    -408.0626153     t=   363772.7
Qu      92206 E=     -401.4479504223 steps=  473 RMS= 0.84248E-03 Markov E=    -408.0626153     t=   363774.1
Qu      92207 E=     -408.0626174663 steps=  446 RMS= 0.75712E-03 Markov E=    -408.0626153     t=   363775.4
Qu      92208 E=     -406.3919472159 steps=  336 RMS= 0.87818E-03 Markov E=    -408.0626175     t=   363776.3
Qu      92209 E=     -404.7275817285 steps=  453 RMS= 0.93859E-03 Markov E=    -408.0626175     t=   363777.6
Qu      92210 E=     -404.9358516294 steps=  371 RMS= 0.91802E-03 Markov E=    -408.0626175     t=   363778.7
Qu      92211 E=     -404.7275737900 steps=  411 RMS= 0.71982E-03 Markov E=    -408.0626175     t=   363779.8
Qu      92212 E=     -408.0625977126 steps=  289 RMS= 0.89818E-03 Markov E=    -408.0626175     t=   363780.6
Qu      92213 E=     -404.7275790630 steps=  430 RMS= 0.92348E-03 Markov E=    -408.0625977     t=   363781.8
Qu      92214 E=     -404.9358603049 steps=  397 RMS= 0.87623E-03 Markov E=    -408.0625977     t=   363782.9
Qu      92215 E=     -408.0626114925 steps=  784 RMS= 0.92133E-03 Markov E=    -408.0625977     t=   363785.7
Qu      92216 E=     -408.0626089725 steps=  452 RMS= 0.81167E-03 Markov E=    -408.0626115     t=   363787.1
Qu      92217 E=     -404.7275806011 steps=  470 RMS= 0.91224E-03 Markov E=    -408.0626090     t=   363788.5
Qu      92218 E=     -393.5671196249 steps=  704 RMS= 0.99692E-03 Markov E=    -408.0626090     t=   363790.9
Qu      92219 E=     -395.4565135038 steps=  443 RMS= 0.99845E-03 Markov E=    -408.0626090     t=   363792.2
Qu      92220 E=     -404.9358687165 steps=  377 RMS= 0.85184E-03 Markov E=    -408.0626090     t=   363793.3
Qu      92221 E=     -398.6518649896 steps=  343 RMS= 0.60247E-03 Markov E=    -408.0626090     t=   363794.2
Qu      92222 E=     -407.8644409658 steps=  461 RMS= 0.99107E-03 Markov E=    -408.0626090     t=   363795.5
Qu      92223 E=     -399.5251160285 steps=  405 RMS= 0.88010E-03 Markov E=    -408.0626090     t=   363796.7
Qu      92224 E=     -403.5963594057 steps=  713 RMS= 0.90769E-03 Markov E=    -408.0626090     t=   363799.2
Qu      92225 E=     -404.9359417058 steps=  540 RMS= 0.94841E-03 Markov E=    -408.0626090     t=   363801.0
Qu      92226 E=     -408.0625981111 steps=  314 RMS= 0.86446E-03 Markov E=    -408.0626090     t=   363801.8
Qu      92227 E=     -399.5251190546 steps=  465 RMS= 0.95408E-03 Markov E=    -408.0625981     t=   363803.1
Qu      92228 E=     -408.0626011281 steps=  353 RMS= 0.99474E-03 Markov E=    -408.0625981     t=   363804.1
Qu      92229 E=     -408.0625952277 steps=  333 RMS= 0.86877E-03 Markov E=    -408.0626011     t=   363805.0
Qu      92230 E=     -404.9358630451 steps=  441 RMS= 0.99547E-03 Markov E=    -408.0625952     t=   363806.2
Qu      92231 E=     -408.0625888607 steps=  266 RMS= 0.92957E-03 Markov E=    -408.0625952     t=   363806.9
Qu      92232 E=     -408.0626057673 steps=  440 RMS= 0.96026E-03 Markov E=    -408.0625889     t=   363808.2
Qu      92233 E=     -406.1609175434 steps=  501 RMS= 0.96450E-03 Markov E=    -408.0626058     t=   363809.7
Qu      92234 E=     -399.3339109705 steps=  469 RMS= 0.99672E-03 Markov E=    -406.1609175     t=   363811.1
Qu      92235 E=     -399.3338635361 steps=  440 RMS= 0.72416E-03 Markov E=    -406.1609175     t=   363812.4
Qu      92236 E=     -399.3339366634 steps=  545 RMS= 0.91858E-03 Markov E=    -406.1609175     t=   363814.2
Qu      92237 E=     -402.7229299491 steps=  503 RMS= 0.98030E-03 Markov E=    -406.1609175     t=   363815.7
Qu      92238 E=     -394.2371612654 steps=  530 RMS= 0.92017E-03 Markov E=    -406.1609175     t=   363817.4
Qu      92239 E=     -402.1630729038 steps=  488 RMS= 0.87686E-03 Markov E=    -406.1609175     t=   363818.9
Qu      92240 E=     -402.1630230798 steps=  279 RMS= 0.97032E-03 Markov E=    -402.1630729     t=   363819.6
Qu      92241 E=     -400.7502361483 steps=  520 RMS= 0.91934E-03 Markov E=    -402.1630231     t=   363821.2
Qu      92242 E=     -400.7521781704 steps=  612 RMS= 0.76804E-03 Markov E=    -400.7502361     t=   363823.3
Qu      92243 E=     -406.0924222307 steps=  625 RMS= 0.62444E-03 Markov E=    -400.7521782     t=   363825.4
Qu      92244 E=     -399.3338957321 steps=  537 RMS= 0.99861E-03 Markov E=    -406.0924222     t=   363827.1
Qu      92245 E=     -400.5197366794 steps=  450 RMS= 0.96183E-03 Markov E=    -406.0924222     t=   363828.5
Qu      92246 E=     -395.9996571397 steps=  569 RMS= 0.99387E-03 Markov E=    -406.0924222     t=   363830.3
Qu      92247 E=     -399.9700914022 steps=  601 RMS= 0.99130E-03 Markov E=    -406.0924222     t=   363832.3
Qu      92248 E=     -406.0923952511 steps=  299 RMS= 0.86765E-03 Markov E=    -406.0924222     t=   363833.1
Qu      92249 E=     -405.8853272772 steps=  385 RMS= 0.96517E-03 Markov E=    -406.0923953     t=   363834.1
Qu      92250 E=     -391.1399334392 steps=  433 RMS= 0.98166E-03 Markov E=    -405.8853273     t=   363835.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      92251 E=     -405.8853506848 steps=  322 RMS= 0.68749E-03 Markov E=    -405.8853273     t=   363836.2
Qu      92252 E=     -397.7946455218 steps=  856 RMS= 0.96150E-03 Markov E=    -405.8853507     t=   363839.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92253  did not converge
Qu      92253 E=   418582.8565212879 steps= 8809 RMS= 0.78289E-02 Markov E=    -405.8853507     t=   363879.9
Qu      92254 E=     -405.8853345339 steps=  308 RMS= 0.91163E-03 Markov E=    -405.8853507     t=   363880.7
Qu      92255 E=     -399.8122395206 steps=  643 RMS= 0.98046E-03 Markov E=    -405.8853345     t=   363882.9
Qu      92256 E=     -402.4267689092 steps=  576 RMS= 0.93983E-03 Markov E=    -405.8853345     t=   363884.8
Qu      92257 E=     -399.1370837379 steps=  571 RMS= 0.82584E-03 Markov E=    -405.8853345     t=   363886.6
Qu      92258 E=     -397.6777295976 steps=  682 RMS= 0.67449E-03 Markov E=    -405.8853345     t=   363889.0
Qu      92259 E=     -402.4354839693 steps=  411 RMS= 0.93806E-03 Markov E=    -405.8853345     t=   363890.2
Qu      92260 E=     -399.8115118527 steps=  572 RMS= 0.93283E-03 Markov E=    -405.8853345     t=   363892.0
Qu      92261 E=     -397.7882254778 steps=  540 RMS= 0.97673E-03 Markov E=    -405.8853345     t=   363893.8
Qu      92262 E=     -393.9200482387 steps=  524 RMS= 0.97471E-03 Markov E=    -405.8853345     t=   363895.4
Qu      92263 E=     -402.4355041348 steps=  429 RMS= 0.98389E-03 Markov E=    -405.8853345     t=   363896.7
Qu      92264 E=     -395.9996376371 steps=  679 RMS= 0.83504E-03 Markov E=    -405.8853345     t=   363899.0
Qu      92265 E=     -398.4617867821 steps=  344 RMS= 0.93684E-03 Markov E=    -405.8853345     t=   363899.9
Qu      92266 E=     -393.9051836848 steps=  838 RMS= 0.91135E-03 Markov E=    -405.8853345     t=   363902.9
Qu      92267 E=     -399.8115463882 steps=  603 RMS= 0.81514E-03 Markov E=    -405.8853345     t=   363904.9
Qu      92268 E=     -402.4355020631 steps=  462 RMS= 0.86619E-03 Markov E=    -405.8853345     t=   363906.2
Qu      92269 E=     -405.8853538156 steps=  305 RMS= 0.85682E-03 Markov E=    -405.8853345     t=   363907.0
Qu      92270 E=     -398.8543597658 steps=  600 RMS= 0.77322E-03 Markov E=    -405.8853538     t=   363909.0
Qu      92271 E=     -400.8253041756 steps=  553 RMS= 0.92841E-03 Markov E=    -405.8853538     t=   363910.8
Qu      92272 E=     -398.2077279879 steps=  360 RMS= 0.73744E-03 Markov E=    -405.8853538     t=   363911.7
Qu      92273 E=     -405.8853564105 steps=  330 RMS= 0.93444E-03 Markov E=    -405.8853538     t=   363912.6
Qu      92274 E=     -405.7775743426 steps=  349 RMS= 0.77687E-03 Markov E=    -405.8853564     t=   363913.5
Qu      92275 E=     -399.6400627686 steps=  759 RMS= 0.86185E-03 Markov E=    -405.7775743     t=   363916.2
Qu      92276 E=     -405.7775467930 steps=  375 RMS= 0.92751E-03 Markov E=    -405.7775743     t=   363917.2
Qu      92277 E=     -398.6653839694 steps=  585 RMS= 0.97253E-03 Markov E=    -405.7775468     t=   363919.1
Qu      92278 E=     -405.7775653656 steps=  316 RMS= 0.82836E-03 Markov E=    -405.7775468     t=   363919.9
Qu      92279 E=     -391.3206888079 steps=  598 RMS= 0.76063E-03 Markov E=    -405.7775654     t=   363921.9
Qu      92280 E=     -402.1630659060 steps=  439 RMS= 0.87229E-03 Markov E=    -405.7775654     t=   363923.2
Qu      92281 E=     -406.1609297196 steps=  411 RMS= 0.88712E-03 Markov E=    -405.7775654     t=   363924.3
Qu      92282 E=     -399.9700785230 steps=  585 RMS= 0.92679E-03 Markov E=    -406.1609297     t=   363926.2
Qu      92283 E=     -399.3339419080 steps=  509 RMS= 0.77246E-03 Markov E=    -406.1609297     t=   363927.8
Qu      92284 E=     -402.7229337010 steps=  336 RMS= 0.70876E-03 Markov E=    -406.1609297     t=   363928.7
Qu      92285 E=     -402.7229335846 steps=  355 RMS= 0.96619E-03 Markov E=    -406.1609297     t=   363929.7
Qu      92286 E=     -399.3336005466 steps=  607 RMS= 0.91559E-03 Markov E=    -406.1609297     t=   363931.7
Qu      92287 E=     -406.1609125430 steps=  395 RMS= 0.97704E-03 Markov E=    -406.1609297     t=   363932.8
Qu      92288 E=     -406.1608999933 steps=  313 RMS= 0.99511E-03 Markov E=    -406.1609125     t=   363933.6
Qu      92289 E=     -406.1608983005 steps=  321 RMS= 0.92536E-03 Markov E=    -406.1609000     t=   363934.4
Qu      92290 E=     -406.1609264788 steps=  344 RMS= 0.84738E-03 Markov E=    -406.1608983     t=   363935.3
Qu      92291 E=     -398.8543512372 steps=  560 RMS= 0.94574E-03 Markov E=    -406.1609265     t=   363937.1
Qu      92292 E=     -391.4957727408 steps=  774 RMS= 0.74734E-03 Markov E=    -406.1609265     t=   363939.8
Qu      92293 E=     -392.2463354765 steps= 1037 RMS= 0.74427E-03 Markov E=    -406.1609265     t=   363943.8
Qu      92294 E=     -406.1609258070 steps=  283 RMS= 0.95967E-03 Markov E=    -406.1609265     t=   363944.5
Qu      92295 E=     -394.3176216550 steps=  479 RMS= 0.99019E-03 Markov E=    -406.1609258     t=   363945.9
Qu      92296 E=     -406.1609272222 steps=  453 RMS= 0.84698E-03 Markov E=    -406.1609258     t=   363947.2
Qu      92297 E=     -398.8543291719 steps=  410 RMS= 0.77964E-03 Markov E=    -406.1609272     t=   363948.4
Qu      92298 E=     -399.3339109585 steps=  433 RMS= 0.88221E-03 Markov E=    -406.1609272     t=   363949.6
Qu      92299 E=     -397.6777079426 steps=  452 RMS= 0.97756E-03 Markov E=    -406.1609272     t=   363951.0
Qu      92300 E=     -399.9701321086 steps=  582 RMS= 0.86324E-03 Markov E=    -406.1609272     t=   363952.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu      92301 E=     -406.0924013792 steps=  327 RMS= 0.74227E-03 Markov E=    -406.1609272     t=   363953.8
Qu      92302 E=     -406.1609344229 steps=  436 RMS= 0.73448E-03 Markov E=    -406.0924014     t=   363955.1
Qu      92303 E=     -406.1609019895 steps=  302 RMS= 0.80137E-03 Markov E=    -406.1609344     t=   363955.9
Qu      92304 E=     -406.1609021414 steps=  495 RMS= 0.83805E-03 Markov E=    -406.1609020     t=   363957.4
Qu      92305 E=     -406.1609137362 steps=  394 RMS= 0.80111E-03 Markov E=    -406.1609021     t=   363958.5
Qu      92306 E=     -402.1630603381 steps=  763 RMS= 0.90122E-03 Markov E=    -406.1609137     t=   363961.2
Qu      92307 E=     -406.1609287315 steps=  307 RMS= 0.83574E-03 Markov E=    -406.1609137     t=   363962.0
Qu      92308 E=     -397.9774436919 steps=  652 RMS= 0.84264E-03 Markov E=    -406.1609287     t=   363964.2
Qu      92309 E=     -400.7502314811 steps=  529 RMS= 0.89888E-03 Markov E=    -406.1609287     t=   363965.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92310  did not converge
Qu      92310 E=   557870.8798795949 steps= 5368 RMS= 0.83559E-02 Markov E=    -406.1609287     t=   363990.7
Qu      92311 E=     -396.8499828958 steps=  418 RMS= 0.79064E-03 Markov E=    -406.1609287     t=   363991.9
Qu      92312 E=     -399.3339281300 steps=  754 RMS= 0.77133E-03 Markov E=    -406.1609287     t=   363994.6
Qu      92313 E=     -398.0250359954 steps=  365 RMS= 0.96900E-03 Markov E=    -406.1609287     t=   363995.5
Qu      92314 E=     -391.3206947511 steps=  511 RMS= 0.89619E-03 Markov E=    -406.1609287     t=   363997.1
Qu      92315 E=     -408.0001921672 steps=  507 RMS= 0.91774E-03 Markov E=    -406.1609287     t=   363998.7
Qu      92316 E=     -408.0001891941 steps=  316 RMS= 0.98311E-03 Markov E=    -408.0001922     t=   363999.5
Qu      92317 E=     -402.1564727634 steps=  377 RMS= 0.99001E-03 Markov E=    -408.0001892     t=   364000.5
Qu      92318 E=     -402.1564781533 steps=  331 RMS= 0.86595E-03 Markov E=    -408.0001892     t=   364001.4
Qu      92319 E=     2970.4592118460 steps=  720 RMS= 0.82587E-03 Markov E=    -408.0001892     t=   364003.9
Qu      92320 E=     -402.2175529571 steps=  383 RMS= 0.96022E-03 Markov E=    -408.0001892     t=   364004.9
Qu      92321 E=     -408.0001360842 steps=  298 RMS= 0.96476E-03 Markov E=    -408.0001892     t=   364005.7
Qu      92322 E=     -408.0001650523 steps=  729 RMS= 0.89982E-03 Markov E=    -408.0001361     t=   364008.2
Qu      92323 E=     -408.0002164847 steps=  395 RMS= 0.92817E-03 Markov E=    -408.0001651     t=   364009.3
Qu      92324 E=     -402.2176170951 steps=  535 RMS= 0.85003E-03 Markov E=    -408.0002165     t=   364011.0
Qu      92325 E=     -408.0002121759 steps=  394 RMS= 0.69315E-03 Markov E=    -408.0002165     t=   364012.1
Qu      92326 E=     -401.4033389572 steps=  628 RMS= 0.92438E-03 Markov E=    -408.0002122     t=   364014.2
Qu      92327 E=     -402.1564676392 steps=  408 RMS= 0.81923E-03 Markov E=    -408.0002122     t=   364015.3
Qu      92328 E=     -408.0001929751 steps=  711 RMS= 0.85975E-03 Markov E=    -408.0002122     t=   364017.8
Qu      92329 E=     -408.0002142427 steps=  555 RMS= 0.95935E-03 Markov E=    -408.0001930     t=   364019.5
Qu      92330 E=     -408.0002150125 steps=  773 RMS= 0.84565E-03 Markov E=    -408.0002142     t=   364022.3
Qu      92331 E=     -407.9608902168 steps=  466 RMS= 0.75682E-03 Markov E=    -408.0002150     t=   364023.6
WARNING - Quench   92332  did not converge
Qu      92332 E=   401909.6510956988 steps=10000 RMS= 0.30936     Markov E=    -407.9608902     t=   364069.3
Qu      92333 E=     -407.9618506732 steps=  826 RMS= 0.66417E-03 Markov E=    -407.9608902     t=   364072.3
Qu      92334 E=     -401.8534153726 steps=  655 RMS= 0.85361E-03 Markov E=    -407.9618507     t=   364074.6
Qu      92335 E=     -402.2199810840 steps=  379 RMS= 0.81753E-03 Markov E=    -407.9618507     t=   364075.6
Qu      92336 E=     -405.1774220648 steps=  454 RMS= 0.95704E-03 Markov E=    -407.9618507     t=   364077.0
Qu      92337 E=     -402.2199497260 steps=  367 RMS= 0.85860E-03 Markov E=    -407.9618507     t=   364078.0
Qu      92338 E=     -401.8533886358 steps=  376 RMS= 0.76131E-03 Markov E=    -407.9618507     t=   364079.0
Qu      92339 E=     -395.1637778943 steps=  785 RMS= 0.93452E-03 Markov E=    -407.9618507     t=   364081.8
Qu      92340 E=     -402.2199858803 steps=  440 RMS= 0.85694E-03 Markov E=    -407.9618507     t=   364083.1
Qu      92341 E=     -407.9608786353 steps=  393 RMS= 0.90943E-03 Markov E=    -407.9618507     t=   364084.2
Qu      92342 E=     -407.9608736618 steps=  370 RMS= 0.99024E-03 Markov E=    -407.9608786     t=   364085.1
Qu      92343 E=     -407.9608661837 steps=  345 RMS= 0.99163E-03 Markov E=    -407.9608737     t=   364086.0
Qu      92344 E=     -407.9608953776 steps=  446 RMS= 0.80858E-03 Markov E=    -407.9608662     t=   364087.3
Qu      92345 E=     -407.9608814701 steps=  330 RMS= 0.96429E-03 Markov E=    -407.9608954     t=   364088.2
Qu      92346 E=     -402.2199907974 steps=  372 RMS= 0.78058E-03 Markov E=    -407.9608815     t=   364089.2
Qu      92347 E=     -404.7898219615 steps=  417 RMS= 0.94886E-03 Markov E=    -407.9608815     t=   364090.4
Qu      92348 E=     -407.9608715586 steps=  345 RMS= 0.97151E-03 Markov E=    -407.9608815     t=   364091.3
Qu      92349 E=     -407.9608813829 steps=  313 RMS= 0.90825E-03 Markov E=    -407.9608716     t=   364092.0
Qu      92350 E=   147630.4744635681 steps= 3690 RMS= 0.78053E-03 Markov E=    -407.9608814     t=   364108.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu      92351 E=     -402.7372005641 steps=  529 RMS= 0.82438E-03 Markov E=    -407.9608814     t=   364110.3
Qu      92352 E=     -401.8534139174 steps=  540 RMS= 0.94032E-03 Markov E=    -407.9608814     t=   364112.0
Qu      92353 E=     -401.8533968321 steps=  335 RMS= 0.86985E-03 Markov E=    -401.8534139     t=   364112.9
Qu      92354 E=     -407.9608749556 steps=  590 RMS= 0.74274E-03 Markov E=    -401.8533968     t=   364114.8
Qu      92355 E=     -407.9608808074 steps=  356 RMS= 0.76443E-03 Markov E=    -407.9608750     t=   364115.8
Qu      92356 E=     -407.9608871005 steps=  382 RMS= 0.97386E-03 Markov E=    -407.9608808     t=   364116.8
Qu      92357 E=     -407.9608539793 steps=  320 RMS= 0.93549E-03 Markov E=    -407.9608871     t=   364117.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92358  did not converge
Qu      92358 E=   147910.8435870064 steps=  184 RMS=  73.008     Markov E=    -407.9608540     t=   364119.2
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      92359 E=     -402.2199816285 steps=  453 RMS= 0.94479E-03 Markov E=    -407.9608540     t=   364120.6
Qu      92360 E=     -407.9632222968 steps=  432 RMS= 0.73300E-03 Markov E=    -407.9608540     t=   364121.8
Qu      92361 E=     -407.9608760696 steps=  372 RMS= 0.89221E-03 Markov E=    -407.9632223     t=   364122.8
Qu      92362 E=     -407.9608887786 steps=  377 RMS= 0.60521E-03 Markov E=    -407.9608761     t=   364123.8
Qu      92363 E=     -402.1734456092 steps=  456 RMS= 0.91284E-03 Markov E=    -407.9608888     t=   364125.2
Qu      92364 E=     -407.9608785952 steps=  401 RMS= 0.97729E-03 Markov E=    -407.9608888     t=   364126.3
Qu      92365 E=     -402.2199501426 steps=  333 RMS= 0.89308E-03 Markov E=    -407.9608786     t=   364127.2
Qu      92366 E=     -407.9608751587 steps=  319 RMS= 0.70560E-03 Markov E=    -407.9608786     t=   364128.0
Qu      92367 E=     -407.9608851337 steps=  374 RMS= 0.91152E-03 Markov E=    -407.9608752     t=   364129.0
Qu      92368 E=     -401.0715820460 steps=  417 RMS= 0.98806E-03 Markov E=    -407.9608851     t=   364130.2
Qu      92369 E=     -401.8534011226 steps=  580 RMS= 0.74695E-03 Markov E=    -407.9608851     t=   364132.1
Qu      92370 E=     -401.8534181663 steps=  639 RMS= 0.70750E-03 Markov E=    -407.9608851     t=   364134.3
Qu      92371 E=     -407.9608811565 steps=  365 RMS= 0.92179E-03 Markov E=    -407.9608851     t=   364135.3
Qu      92372 E=     -398.5285639139 steps=  472 RMS= 0.97493E-03 Markov E=    -407.9608812     t=   364136.7
Qu      92373 E=     3313.4117503708 steps=  709 RMS= 0.91066E-03 Markov E=    -407.9608812     t=   364139.2
Qu      92374 E=     -402.2199769867 steps=  422 RMS= 0.87298E-03 Markov E=    -407.9608812     t=   364140.4
Qu      92375 E=     -408.0289936581 steps=  781 RMS= 0.78816E-03 Markov E=    -407.9608812     t=   364143.2
Qu      92376 E=     -407.9608628361 steps=  426 RMS= 0.83346E-03 Markov E=    -408.0289937     t=   364144.4
Qu      92377 E=     -407.9608864666 steps=  339 RMS= 0.94356E-03 Markov E=    -407.9608628     t=   364145.3
Qu      92378 E=     -387.4734217657 steps=  458 RMS= 0.83932E-03 Markov E=    -407.9608865     t=   364146.7
Qu      92379 E=     -406.7776557408 steps=  392 RMS= 0.91942E-03 Markov E=    -407.9608865     t=   364147.8
Qu      92380 E=     -402.2835147477 steps=  424 RMS= 0.91231E-03 Markov E=    -407.9608865     t=   364149.0
Qu      92381 E=     -407.9816751215 steps=  885 RMS= 0.89714E-03 Markov E=    -407.9608865     t=   364152.3
Qu      92382 E=     -407.9608678410 steps=  340 RMS= 0.84300E-03 Markov E=    -407.9816751     t=   364153.2
Qu      92383 E=     -387.4271718039 steps=  503 RMS= 0.90098E-03 Markov E=    -407.9608678     t=   364154.7
Qu      92384 E=     -402.2834906287 steps=  465 RMS= 0.99274E-03 Markov E=    -407.9608678     t=   364156.1
Qu      92385 E=     -402.2198348523 steps=  615 RMS= 0.96254E-03 Markov E=    -407.9608678     t=   364158.1
Qu      92386 E=     -402.2199772361 steps=  399 RMS= 0.89407E-03 Markov E=    -407.9608678     t=   364159.2
Qu      92387 E=     -402.2199804221 steps=  424 RMS= 0.95698E-03 Markov E=    -407.9608678     t=   364160.4
Qu      92388 E=     2976.3541044085 steps=  909 RMS= 0.98580E-03 Markov E=    -407.9608678     t=   364163.9
Qu      92389 E=     2926.6259227192 steps=  736 RMS= 0.65635E-03 Markov E=    -407.9608678     t=   364166.5
Qu      92390 E=     -400.1142661851 steps=  402 RMS= 0.91441E-03 Markov E=    -407.9608678     t=   364167.6
Qu      92391 E=     -402.5453284854 steps=  503 RMS= 0.88124E-03 Markov E=    -407.9608678     t=   364169.1
Qu      92392 E=     -401.8534091275 steps=  478 RMS= 0.93587E-03 Markov E=    -407.9608678     t=   364170.6
Qu      92393 E=     -407.9607970746 steps=  311 RMS= 0.86177E-03 Markov E=    -407.9608678     t=   364171.4
Qu      92394 E=     -407.9608837408 steps=  352 RMS= 0.79411E-03 Markov E=    -407.9607971     t=   364172.3
Qu      92395 E=     -407.9608838320 steps=  362 RMS= 0.89169E-03 Markov E=    -407.9608837     t=   364173.3
Qu      92396 E=   148934.3119065024 steps= 2952 RMS= 0.86982E-03 Markov E=    -407.9608838     t=   364186.4
Qu      92397 E=     -407.9608853845 steps=  428 RMS= 0.77336E-03 Markov E=    -407.9608838     t=   364187.7
Qu      92398 E=     -401.8534077615 steps=  468 RMS= 0.86025E-03 Markov E=    -407.9608854     t=   364189.1
Qu      92399 E=     -402.2199840791 steps=  366 RMS= 0.97218E-03 Markov E=    -407.9608854     t=   364190.1
Qu      92400 E=     -402.2199823020 steps=  375 RMS= 0.96558E-03 Markov E=    -407.9608854     t=   364191.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      92401 E=     -407.9608791210 steps=  833 RMS= 0.99399E-03 Markov E=    -407.9608854     t=   364194.3
Qu      92402 E=     -407.9608701451 steps=  497 RMS= 0.99775E-03 Markov E=    -407.9608791     t=   364195.8
Qu      92403 E=     -407.9608813281 steps=  397 RMS= 0.95576E-03 Markov E=    -407.9608701     t=   364196.9
Qu      92404 E=     -402.2199871535 steps=  547 RMS= 0.77097E-03 Markov E=    -407.9608813     t=   364198.7
Qu      92405 E=     -402.2199532525 steps=  335 RMS= 0.89119E-03 Markov E=    -402.2199872     t=   364199.5
Qu      92406 E=     -407.9608781623 steps=  454 RMS= 0.94407E-03 Markov E=    -402.2199533     t=   364200.9
Qu      92407 E=     -398.2065585695 steps=  579 RMS= 0.70120E-03 Markov E=    -407.9608782     t=   364202.8
Qu      92408 E=     -401.8534066756 steps=  458 RMS= 0.94395E-03 Markov E=    -407.9608782     t=   364204.1
Qu      92409 E=     -399.9846031725 steps=  880 RMS= 0.81498E-03 Markov E=    -407.9608782     t=   364207.3
Qu      92410 E=     -396.2311172280 steps=  594 RMS= 0.68733E-03 Markov E=    -407.9608782     t=   364209.3
Qu      92411 E=     -400.1198856391 steps=  443 RMS= 0.84515E-03 Markov E=    -407.9608782     t=   364210.6
Qu      92412 E=     -407.9608838069 steps=  358 RMS= 0.83457E-03 Markov E=    -407.9608782     t=   364211.5
Qu      92413 E=     -399.9310352859 steps=  466 RMS= 0.97738E-03 Markov E=    -407.9608838     t=   364212.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92414  did not converge
Qu      92414 E=   418583.7369105853 steps= 5463 RMS= 0.45173E-02 Markov E=    -407.9608838     t=   364238.2
Qu      92415 E=     -401.8533923954 steps=  626 RMS= 0.88211E-03 Markov E=    -407.9608838     t=   364240.3
Qu      92416 E=     -400.3558221036 steps=  438 RMS= 0.94104E-03 Markov E=    -407.9608838     t=   364241.6
Qu      92417 E=     -385.3903439111 steps=  893 RMS= 0.67642E-03 Markov E=    -407.9608838     t=   364245.0
Qu      92418 E=     -402.2199816609 steps=  384 RMS= 0.91733E-03 Markov E=    -407.9608838     t=   364246.0
Qu      92419 E=     -402.2199822685 steps=  409 RMS= 0.86080E-03 Markov E=    -407.9608838     t=   364247.2
Qu      92420 E=     -400.1142995411 steps=  422 RMS= 0.99220E-03 Markov E=    -407.9608838     t=   364248.4
Qu      92421 E=     -406.7776357406 steps=  443 RMS= 0.82697E-03 Markov E=    -407.9608838     t=   364249.7
Qu      92422 E=     -407.9608855633 steps=  504 RMS= 0.72365E-03 Markov E=    -407.9608838     t=   364251.2
Qu      92423 E=     -407.9608149370 steps=  412 RMS= 0.97373E-03 Markov E=    -407.9608856     t=   364252.4
Qu      92424 E=     -402.2199561016 steps=  491 RMS= 0.92513E-03 Markov E=    -407.9608149     t=   364253.9
Qu      92425 E=     -407.9608848217 steps=  620 RMS= 0.96800E-03 Markov E=    -407.9608149     t=   364256.0
Qu      92426 E=     -402.2199701088 steps=  366 RMS= 0.72451E-03 Markov E=    -407.9608848     t=   364257.0
Qu      92427 E=     -402.2199805473 steps=  372 RMS= 0.95762E-03 Markov E=    -407.9608848     t=   364258.0
Qu      92428 E=     -407.9608701851 steps=  321 RMS= 0.75508E-03 Markov E=    -407.9608848     t=   364258.8
Qu      92429 E=     -407.9608766241 steps=  426 RMS= 0.93102E-03 Markov E=    -407.9608702     t=   364260.0
Qu      92430 E=     -402.2199724966 steps=  478 RMS= 0.94156E-03 Markov E=    -407.9608766     t=   364261.4
Qu      92431 E=     -407.9608561521 steps=  349 RMS= 0.79703E-03 Markov E=    -407.9608766     t=   364262.3
Qu      92432 E=     -406.7942041269 steps=  653 RMS= 0.93469E-03 Markov E=    -407.9608562     t=   364264.6
Qu      92433 E=     -400.0436781096 steps=  533 RMS= 0.93574E-03 Markov E=    -406.7942041     t=   364266.2
Qu      92434 E=     -406.7941893918 steps=  321 RMS= 0.99511E-03 Markov E=    -406.7942041     t=   364267.0
Qu      92435 E=     -401.1352607089 steps=  409 RMS= 0.91762E-03 Markov E=    -406.7941894     t=   364268.2
Qu      92436 E=     -390.8266011395 steps=  788 RMS= 0.79237E-03 Markov E=    -406.7941894     t=   364271.0
Qu      92437 E=     -397.7978795409 steps=  404 RMS= 0.86848E-03 Markov E=    -406.7941894     t=   364272.1
Qu      92438 E=     -400.0436456450 steps=  475 RMS= 0.97282E-03 Markov E=    -406.7941894     t=   364273.6
Qu      92439 E=     -398.2065231817 steps=  411 RMS= 0.97079E-03 Markov E=    -406.7941894     t=   364274.7
Qu      92440 E=     -398.2065485183 steps=  436 RMS= 0.92188E-03 Markov E=    -406.7941894     t=   364276.0
Qu      92441 E=     -399.3580351091 steps=  436 RMS= 0.78878E-03 Markov E=    -406.7941894     t=   364277.2
Qu      92442 E=     -400.0472963816 steps=  540 RMS= 0.88980E-03 Markov E=    -406.7941894     t=   364278.9
Qu      92443 E=     -400.0436596047 steps=  367 RMS= 0.97532E-03 Markov E=    -406.7941894     t=   364279.9
Qu      92444 E=     -406.7941763802 steps=  335 RMS= 0.96863E-03 Markov E=    -406.7941894     t=   364280.7
Qu      92445 E=     -396.1935151446 steps=  979 RMS= 0.97551E-03 Markov E=    -406.7941764     t=   364284.4
Qu      92446 E=     -407.0564008807 steps=  813 RMS= 0.85848E-03 Markov E=    -406.7941764     t=   364287.3
Qu      92447 E=     -397.0795939738 steps=  667 RMS= 0.62077E-03 Markov E=    -407.0564009     t=   364289.6
Qu      92448 E=     -394.7575556615 steps=  406 RMS= 0.87300E-03 Markov E=    -407.0564009     t=   364290.7
Qu      92449 E=     -401.1352646812 steps=  440 RMS= 0.90178E-03 Markov E=    -407.0564009     t=   364292.0
Qu      92450 E=     -395.2774435424 steps= 1208 RMS= 0.95573E-03 Markov E=    -407.0564009     t=   364296.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      92451 E=     -387.4002376595 steps=  784 RMS= 0.74825E-03 Markov E=    -407.0564009     t=   364299.5
Qu      92452 E=     -401.1352581407 steps=  416 RMS= 0.88619E-03 Markov E=    -407.0564009     t=   364300.7
Qu      92453 E=     -384.8359143724 steps=  825 RMS= 0.89188E-03 Markov E=    -407.0564009     t=   364303.7
Qu      92454 E=     -395.3309152753 steps=  735 RMS= 0.82414E-03 Markov E=    -407.0564009     t=   364306.2
Qu      92455 E=     2968.0406685518 steps=  703 RMS= 0.96938E-03 Markov E=    -407.0564009     t=   364308.7
Qu      92456 E=     -401.1352670154 steps=  498 RMS= 0.81712E-03 Markov E=    -407.0564009     t=   364310.2
Qu      92457 E=     -406.5211514345 steps=  431 RMS= 0.70448E-03 Markov E=    -407.0564009     t=   364311.5
Qu      92458 E=     -406.7941946372 steps=  338 RMS= 0.93191E-03 Markov E=    -407.0564009     t=   364312.3
Qu      92459 E=     -406.7941929226 steps=  433 RMS= 0.93952E-03 Markov E=    -406.7941946     t=   364313.6
Qu      92460 E=     -406.7943569613 steps=  623 RMS= 0.87784E-03 Markov E=    -406.7941929     t=   364315.6
Qu      92461 E=     -406.7942000733 steps=  485 RMS= 0.99011E-03 Markov E=    -406.7943570     t=   364317.1
Qu      92462 E=     -400.0436565021 steps=  387 RMS= 0.82475E-03 Markov E=    -406.7942001     t=   364318.2
Qu      92463 E=     -406.7941873263 steps=  786 RMS= 0.99285E-03 Markov E=    -406.7942001     t=   364321.0
Qu      92464 E=     -401.1352450724 steps=  366 RMS= 0.85092E-03 Markov E=    -406.7941873     t=   364322.0
Qu      92465 E=     -401.1352512067 steps=  361 RMS= 0.85429E-03 Markov E=    -406.7941873     t=   364322.9
Qu      92466 E=     -406.7941768223 steps=  351 RMS= 0.90294E-03 Markov E=    -406.7941873     t=   364323.8
Qu      92467 E=     -393.6781176823 steps=  607 RMS= 0.79427E-03 Markov E=    -406.7941768     t=   364325.9
Qu      92468 E=     -385.6602058729 steps=  718 RMS= 0.88310E-03 Markov E=    -406.7941768     t=   364328.4
Qu      92469 E=     -398.2064686518 steps=  384 RMS= 0.97544E-03 Markov E=    -406.7941768     t=   364329.5
Qu      92470 E=     -401.3535560821 steps=  627 RMS= 0.95189E-03 Markov E=    -406.7941768     t=   364331.6
Qu      92471 E=     -397.2463585150 steps=  647 RMS= 0.59290E-03 Markov E=    -406.7941768     t=   364333.7
Qu      92472 E=     2093.1380367259 steps=  511 RMS= 0.90671E-03 Markov E=    -406.7941768     t=   364335.3
Qu      92473 E=     -406.7941668611 steps=  315 RMS= 0.96925E-03 Markov E=    -406.7941768     t=   364336.1
Qu      92474 E=     -393.8648707423 steps=  466 RMS= 0.98347E-03 Markov E=    -406.7941669     t=   364337.5
Qu      92475 E=     -398.2065423716 steps=  396 RMS= 0.77519E-03 Markov E=    -406.7941669     t=   364338.6
Qu      92476 E=     -406.7941677669 steps=  373 RMS= 0.97904E-03 Markov E=    -406.7941669     t=   364339.6
Qu      92477 E=     -406.7941935438 steps=  459 RMS= 0.80352E-03 Markov E=    -406.7941678     t=   364340.9
Qu      92478 E=     -398.2012145636 steps=  420 RMS= 0.95973E-03 Markov E=    -406.7941935     t=   364342.1
Qu      92479 E=     -401.1352437801 steps=  386 RMS= 0.92579E-03 Markov E=    -406.7941935     t=   364343.1
Qu      92480 E=     -406.7941884959 steps=  367 RMS= 0.85860E-03 Markov E=    -406.7941935     t=   364344.1
Qu      92481 E=     2089.1513589503 steps=  614 RMS= 0.75006E-03 Markov E=    -406.7941885     t=   364346.1
Qu      92482 E=     -381.1890785774 steps=  898 RMS= 0.92045E-03 Markov E=    -406.7941885     t=   364349.4
Qu      92483 E=     -400.0436736650 steps=  384 RMS= 0.76411E-03 Markov E=    -406.7941885     t=   364350.5
Qu      92484 E=     -401.3405516660 steps=  424 RMS= 0.95063E-03 Markov E=    -406.7941885     t=   364351.7
Qu      92485 E=     -406.7942018137 steps=  581 RMS= 0.92608E-03 Markov E=    -406.7941885     t=   364353.6
Qu      92486 E=     -391.5306652256 steps=  885 RMS= 0.79393E-03 Markov E=    -406.7942018     t=   364356.8
Qu      92487 E=     -391.3703604356 steps=  873 RMS= 0.61678E-03 Markov E=    -406.7942018     t=   364359.9
Qu      92488 E=     -395.4043389755 steps=  760 RMS= 0.80070E-03 Markov E=    -406.7942018     t=   364362.5
Qu      92489 E=     3257.1602530584 steps=  453 RMS= 0.80397E-03 Markov E=    -406.7942018     t=   364363.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92490  did not converge
Qu      92490 E=   418577.4358907281 steps= 4735 RMS= 0.15245E-01 Markov E=    -406.7942018     t=   364385.7
Qu      92491 E=     -402.6695545554 steps=  590 RMS= 0.89407E-03 Markov E=    -406.7942018     t=   364387.7
Qu      92492 E=     -401.1430023894 steps=  437 RMS= 0.99573E-03 Markov E=    -406.7942018     t=   364388.9
Qu      92493 E=     -393.2805623571 steps=  791 RMS= 0.90610E-03 Markov E=    -406.7942018     t=   364391.8
Qu      92494 E=     -401.1352482797 steps=  354 RMS= 0.97959E-03 Markov E=    -406.7942018     t=   364392.7
Qu      92495 E=     -406.7941915961 steps=  352 RMS= 0.82352E-03 Markov E=    -406.7942018     t=   364393.7
Qu      92496 E=     -400.0437044950 steps=  584 RMS= 0.91783E-03 Markov E=    -406.7941916     t=   364395.6
Qu      92497 E=     -407.1739903396 steps=  400 RMS= 0.76518E-03 Markov E=    -406.7941916     t=   364396.7
Qu      92498 E=     -400.9510720058 steps=  486 RMS= 0.90848E-03 Markov E=    -407.1739903     t=   364398.2
Qu      92499 E=     -407.1739717930 steps=  326 RMS= 0.85485E-03 Markov E=    -407.1739903     t=   364399.1
Qu      92500 E=     -382.9513475254 steps=  695 RMS= 0.67899E-03 Markov E=    -407.1739718     t=   364401.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      92501 E=     -398.6035874847 steps=  355 RMS= 0.71414E-03 Markov E=    -407.1739718     t=   364402.5
Qu      92502 E=     -405.8669633711 steps=  360 RMS= 0.63171E-03 Markov E=    -407.1739718     t=   364403.4
Qu      92503 E=     -407.1739855730 steps=  502 RMS= 0.90874E-03 Markov E=    -407.1739718     t=   364405.0
Qu      92504 E=     -407.1739843985 steps=  316 RMS= 0.83688E-03 Markov E=    -407.1739856     t=   364405.8
Qu      92505 E=     -407.1739599627 steps=  302 RMS= 0.91148E-03 Markov E=    -407.1739844     t=   364406.5
Qu      92506 E=     -394.4760292273 steps=  449 RMS= 0.89835E-03 Markov E=    -407.1739600     t=   364407.8
Qu      92507 E=     -403.7030830225 steps=  574 RMS= 0.83020E-03 Markov E=    -407.1739600     t=   364409.7
Qu      92508 E=     -407.1739857281 steps=  377 RMS= 0.86528E-03 Markov E=    -407.1739600     t=   364410.7
Qu      92509 E=     -398.6640507517 steps=  375 RMS= 0.99844E-03 Markov E=    -407.1739857     t=   364411.7
Qu      92510 E=     -401.6611899717 steps=  387 RMS= 0.67410E-03 Markov E=    -407.1739857     t=   364412.8
Qu      92511 E=     -407.1739755641 steps=  862 RMS= 0.74950E-03 Markov E=    -401.6611900     t=   364415.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92512  did not converge
Qu      92512 E=   405181.6696279449 steps= 8617 RMS= 0.26355E-02 Markov E=    -407.1739756     t=   364454.2
Qu      92513 E=     -395.2351348672 steps=  903 RMS= 0.96949E-03 Markov E=    -407.1739756     t=   364457.6
Qu      92514 E=     -407.1739568318 steps=  324 RMS= 0.96328E-03 Markov E=    -407.1739756     t=   364458.4
Qu      92515 E=     -407.1739652687 steps=  427 RMS= 0.97187E-03 Markov E=    -407.1739568     t=   364459.6
Qu      92516 E=     -402.1285361727 steps=  817 RMS= 0.90939E-03 Markov E=    -407.1739653     t=   364462.4
Qu      92517 E=     -407.3612638110 steps=  792 RMS= 0.89364E-03 Markov E=    -407.1739653     t=   364465.2
Qu      92518 E=     -387.7550988324 steps=  676 RMS= 0.91360E-03 Markov E=    -407.3612638     t=   364467.4
Qu      92519 E=     -407.1739782858 steps=  523 RMS= 0.97405E-03 Markov E=    -407.3612638     t=   364469.1
Qu      92520 E=     -407.1739784585 steps=  341 RMS= 0.99437E-03 Markov E=    -407.1739783     t=   364470.0
Qu      92521 E=     -401.1352718709 steps=  571 RMS= 0.96405E-03 Markov E=    -407.1739785     t=   364471.8
Qu      92522 E=     -388.2762688137 steps=  503 RMS= 0.90472E-03 Markov E=    -407.1739785     t=   364473.3
Qu      92523 E=     -407.1739800012 steps=  391 RMS= 0.85014E-03 Markov E=    -407.1739785     t=   364474.4
Qu      92524 E=     -401.6611972428 steps=  327 RMS= 0.94268E-03 Markov E=    -407.1739800     t=   364475.2
Qu      92525 E=     -388.3825735162 steps=  821 RMS= 0.65732E-03 Markov E=    -407.1739800     t=   364478.2
Qu      92526 E=     -407.1739715848 steps=  346 RMS= 0.92337E-03 Markov E=    -407.1739800     t=   364479.1
Qu      92527 E=     -405.8669714438 steps=  470 RMS= 0.97416E-03 Markov E=    -407.1739716     t=   364480.5
Qu      92528 E=     -398.2385979440 steps=  424 RMS= 0.97393E-03 Markov E=    -407.1739716     t=   364481.7
Qu      92529 E=     -407.1739648664 steps=  326 RMS= 0.70326E-03 Markov E=    -407.1739716     t=   364482.6
Qu      92530 E=     -400.6020644584 steps=  677 RMS= 0.93454E-03 Markov E=    -407.1739649     t=   364485.0
Qu      92531 E=     -401.6611945749 steps=  418 RMS= 0.82036E-03 Markov E=    -407.1739649     t=   364486.1
Qu      92532 E=     -406.7939585724 steps=  771 RMS= 0.57125E-03 Markov E=    -407.1739649     t=   364488.9
Qu      92533 E=     -392.7563042579 steps=  427 RMS= 0.95528E-03 Markov E=    -406.7939586     t=   364490.1
Qu      92534 E=     -391.4428727818 steps=  655 RMS= 0.85797E-03 Markov E=    -406.7939586     t=   364492.3
Qu      92535 E=     -406.7941935416 steps=  348 RMS= 0.96067E-03 Markov E=    -406.7939586     t=   364493.2
Qu      92536 E=     -406.7932142333 steps=  762 RMS= 0.80812E-03 Markov E=    -406.7941935     t=   364495.9
Qu      92537 E=     -401.3405292292 steps=  364 RMS= 0.79542E-03 Markov E=    -406.7932142     t=   364496.8
Qu      92538 E=     -397.2328813137 steps=  764 RMS= 0.88970E-03 Markov E=    -406.7932142     t=   364499.4
Qu      92539 E=     -406.7941989438 steps=  418 RMS= 0.97332E-03 Markov E=    -406.7932142     t=   364500.6
Qu      92540 E=     -387.5016188249 steps=  877 RMS= 0.91706E-03 Markov E=    -406.7941989     t=   364503.8
Qu      92541 E=     -399.3580441140 steps=  618 RMS= 0.83565E-03 Markov E=    -406.7941989     t=   364505.9
Qu      92542 E=     -406.7941375358 steps=  300 RMS= 0.94747E-03 Markov E=    -406.7941989     t=   364506.7
Qu      92543 E=     -401.1352694071 steps=  558 RMS= 0.86779E-03 Markov E=    -406.7941375     t=   364508.4
Qu      92544 E=     3311.0407725250 steps=  745 RMS= 0.79349E-03 Markov E=    -406.7941375     t=   364511.1
Qu      92545 E=     -401.1352599174 steps=  519 RMS= 0.84951E-03 Markov E=    -406.7941375     t=   364512.7
Qu      92546 E=     -406.9813958830 steps=  855 RMS= 0.99083E-03 Markov E=    -406.7941375     t=   364515.8
Qu      92547 E=     -401.1352568514 steps=  393 RMS= 0.90733E-03 Markov E=    -406.9813959     t=   364516.9
Qu      92548 E=     -396.3681605428 steps=  752 RMS= 0.78338E-03 Markov E=    -406.9813959     t=   364519.6
Qu      92549 E=     -391.9662377990 steps=  856 RMS= 0.89109E-03 Markov E=    -406.9813959     t=   364522.7
Qu      92550 E=     -400.0436615882 steps=  480 RMS= 0.96127E-03 Markov E=    -406.9813959     t=   364524.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      92551 E=     -398.2065433024 steps=  340 RMS= 0.88656E-03 Markov E=    -406.9813959     t=   364525.0
Qu      92552 E=     -406.7941910700 steps=  383 RMS= 0.64301E-03 Markov E=    -406.9813959     t=   364526.1
Qu      92553 E=     -401.1352619338 steps=  471 RMS= 0.87492E-03 Markov E=    -406.7941911     t=   364527.5
Qu      92554 E=     -406.7941622526 steps=  351 RMS= 0.98428E-03 Markov E=    -406.7941911     t=   364528.4
Qu      92555 E=     -400.0436642762 steps=  631 RMS= 0.81803E-03 Markov E=    -406.7941623     t=   364530.5
Qu      92556 E=     -406.7941862891 steps=  303 RMS= 0.80420E-03 Markov E=    -406.7941623     t=   364531.3
Qu      92557 E=     -400.0436654646 steps=  410 RMS= 0.79698E-03 Markov E=    -406.7941863     t=   364532.4
Qu      92558 E=     -399.3580184689 steps=  397 RMS= 0.99832E-03 Markov E=    -406.7941863     t=   364533.5
Qu      92559 E=     -397.2463673493 steps=  711 RMS= 0.98081E-03 Markov E=    -406.7941863     t=   364536.0
Qu      92560 E=     -400.0436325114 steps=  312 RMS= 0.89318E-03 Markov E=    -406.7941863     t=   364536.8
Qu      92561 E=     -406.7940311678 steps=  305 RMS= 0.97641E-03 Markov E=    -406.7941863     t=   364537.6
Qu      92562 E=     -401.1352256458 steps=  318 RMS= 0.80214E-03 Markov E=    -406.7940312     t=   364538.4
Qu      92563 E=     -406.7941865230 steps=  340 RMS= 0.74580E-03 Markov E=    -406.7940312     t=   364539.3
Qu      92564 E=     2090.3569432287 steps=  450 RMS= 0.91730E-03 Markov E=    -406.7941865     t=   364540.6
Qu      92565 E=     -397.3771686646 steps=  481 RMS= 0.99167E-03 Markov E=    -406.7941865     t=   364542.1
Qu      92566 E=     -406.7942027051 steps=  365 RMS= 0.68991E-03 Markov E=    -406.7941865     t=   364543.1
Qu      92567 E=     -405.4912196398 steps=  373 RMS= 0.96995E-03 Markov E=    -406.7942027     t=   364544.1
Qu      92568 E=     -406.7941849428 steps=  479 RMS= 0.93310E-03 Markov E=    -406.7942027     t=   364545.5
Qu      92569 E=     -406.5211524389 steps=  488 RMS= 0.81253E-03 Markov E=    -406.7941849     t=   364547.0
Qu      92570 E=     -388.5586741527 steps=  601 RMS= 0.91916E-03 Markov E=    -406.5211524     t=   364548.9
Qu      92571 E=     -406.5211301916 steps=  282 RMS= 0.85669E-03 Markov E=    -406.5211524     t=   364549.6
Qu      92572 E=     -389.0343656251 steps=  666 RMS= 0.88122E-03 Markov E=    -406.5211302     t=   364551.9
Qu      92573 E=     -406.5211376775 steps=  327 RMS= 0.89708E-03 Markov E=    -406.5211302     t=   364552.7
Qu      92574 E=     -406.5211291968 steps=  324 RMS= 0.98963E-03 Markov E=    -406.5211377     t=   364553.6
Qu      92575 E=     -406.5211360475 steps=  372 RMS= 0.81728E-03 Markov E=    -406.5211292     t=   364554.5
Qu      92576 E=     -401.3405566266 steps=  392 RMS= 0.91842E-03 Markov E=    -406.5211360     t=   364555.6
Qu      92577 E=     -406.5211479534 steps=  452 RMS= 0.74764E-03 Markov E=    -406.5211360     t=   364556.9
Qu      92578 E=     -399.4071861132 steps=  451 RMS= 0.90622E-03 Markov E=    -406.5211480     t=   364558.2
Qu      92579 E=     -396.0436370695 steps=  823 RMS= 0.66134E-03 Markov E=    -406.5211480     t=   364561.2
Qu      92580 E=     3267.6025239406 steps=  751 RMS= 0.99937E-03 Markov E=    -406.5211480     t=   364563.9
Qu      92581 E=     -397.3771769179 steps=  412 RMS= 0.79938E-03 Markov E=    -406.5211480     t=   364565.0
Qu      92582 E=     -406.5248195151 steps=  693 RMS= 0.96968E-03 Markov E=    -406.5211480     t=   364567.4
Qu      92583 E=     -406.5211425198 steps=  333 RMS= 0.61291E-03 Markov E=    -406.5248195     t=   364568.2
Qu      92584 E=     -406.5211366016 steps=  270 RMS= 0.71834E-03 Markov E=    -406.5211425     t=   364568.9
Qu      92585 E=     -401.3405491512 steps=  368 RMS= 0.94435E-03 Markov E=    -406.5211366     t=   364569.9
Qu      92586 E=     -406.5211345700 steps=  326 RMS= 0.92964E-03 Markov E=    -406.5211366     t=   364570.7
Qu      92587 E=     -406.7941896459 steps=  468 RMS= 0.82407E-03 Markov E=    -406.5211346     t=   364572.1
Qu      92588 E=     -400.0248096893 steps=  661 RMS= 0.92447E-03 Markov E=    -406.7941896     t=   364574.3
Qu      92589 E=     -401.1352614444 steps=  407 RMS= 0.79140E-03 Markov E=    -406.7941896     t=   364575.5
Qu      92590 E=     -406.7941904472 steps=  561 RMS= 0.94366E-03 Markov E=    -406.7941896     t=   364577.3
Qu      92591 E=     -406.7941915750 steps=  374 RMS= 0.87538E-03 Markov E=    -406.7941904     t=   364578.3
Qu      92592 E=     -399.5544657386 steps=  714 RMS= 0.94476E-03 Markov E=    -406.7941916     t=   364580.8
Qu      92593 E=     -384.6673835883 steps=  685 RMS= 0.81234E-03 Markov E=    -406.7941916     t=   364583.2
Qu      92594 E=     -395.4043124858 steps=  674 RMS= 0.83269E-03 Markov E=    -406.7941916     t=   364585.5
Qu      92595 E=     -406.8278324556 steps=  493 RMS= 0.93038E-03 Markov E=    -406.7941916     t=   364586.9
Qu      92596 E=     -397.9742686093 steps=  856 RMS= 0.78702E-03 Markov E=    -406.8278325     t=   364589.9
Qu      92597 E=     -395.4822644977 steps=  364 RMS= 0.93474E-03 Markov E=    -406.8278325     t=   364590.8
Qu      92598 E=     -392.2948848872 steps=  693 RMS= 0.96748E-03 Markov E=    -406.8278325     t=   364593.2
Qu      92599 E=     -406.7942046380 steps=  782 RMS= 0.62411E-03 Markov E=    -406.8278325     t=   364596.0
Qu      92600 E=     -395.4043314645 steps=  611 RMS= 0.94449E-03 Markov E=    -406.7942046     t=   364598.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      92601 E=     -406.7941819766 steps=  376 RMS= 0.89718E-03 Markov E=    -406.7942046     t=   364599.1
Qu      92602 E=     -401.1352627258 steps=  515 RMS= 0.88157E-03 Markov E=    -406.7941820     t=   364600.7
Qu      92603 E=     2991.9300622715 steps=  815 RMS= 0.93003E-03 Markov E=    -406.7941820     t=   364603.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92604  did not converge
Qu      92604 E=   418587.5141653675 steps= 6540 RMS= 0.44880E-02 Markov E=    -406.7941820     t=   364632.8
Qu      92605 E=     -406.7941980405 steps=  383 RMS= 0.84376E-03 Markov E=    -406.7941820     t=   364633.9
Qu      92606 E=     -406.7941957394 steps=  502 RMS= 0.91726E-03 Markov E=    -406.7941980     t=   364635.4
Qu      92607 E=     -397.2462992781 steps=  682 RMS= 0.74867E-03 Markov E=    -406.7941957     t=   364637.7
Qu      92608 E=     -398.2011918973 steps=  369 RMS= 0.96160E-03 Markov E=    -406.7941957     t=   364638.7
Qu      92609 E=     -400.0436572913 steps=  422 RMS= 0.91234E-03 Markov E=    -406.7941957     t=   364639.9
Qu      92610 E=     -395.9264990745 steps=  392 RMS= 0.92614E-03 Markov E=    -406.7941957     t=   364641.0
Qu      92611 E=     -394.3141512643 steps=  412 RMS= 0.93517E-03 Markov E=    -406.7941957     t=   364642.1
Qu      92612 E=     -383.2862429422 steps= 1175 RMS= 0.87355E-03 Markov E=    -406.7941957     t=   364646.6
Qu      92613 E=     -400.0436754595 steps=  382 RMS= 0.87872E-03 Markov E=    -406.7941957     t=   364647.6
Qu      92614 E=     -384.1635306383 steps=  702 RMS= 0.84435E-03 Markov E=    -406.7941957     t=   364650.0
Qu      92615 E=     -400.6020655920 steps=  404 RMS= 0.82915E-03 Markov E=    -406.7941957     t=   364651.2
Qu      92616 E=     -406.5211441518 steps=  534 RMS= 0.82543E-03 Markov E=    -406.7941957     t=   364652.8
Qu      92617 E=     -406.5211265243 steps=  292 RMS= 0.96899E-03 Markov E=    -406.5211442     t=   364653.6
Qu      92618 E=     -401.3405403125 steps=  381 RMS= 0.99396E-03 Markov E=    -406.5211265     t=   364654.6
Qu      92619 E=     -406.5211370047 steps=  441 RMS= 0.99174E-03 Markov E=    -406.5211265     t=   364655.9
Qu      92620 E=     -399.4071967609 steps=  428 RMS= 0.70636E-03 Markov E=    -406.5211370     t=   364657.1
Qu      92621 E=     3310.4741477609 steps=  904 RMS= 0.75999E-03 Markov E=    -406.5211370     t=   364660.5
Qu      92622 E=     -401.3405421062 steps=  316 RMS= 0.88321E-03 Markov E=    -406.5211370     t=   364661.3
Qu      92623 E=     -401.3405145815 steps=  353 RMS= 0.96309E-03 Markov E=    -406.5211370     t=   364662.2
Qu      92624 E=     -406.5211198769 steps=  292 RMS= 0.99882E-03 Markov E=    -406.5211370     t=   364662.9
Qu      92625 E=     -406.5211465097 steps=  359 RMS= 0.90718E-03 Markov E=    -406.5211199     t=   364663.9
Qu      92626 E=     -401.3405353714 steps=  408 RMS= 0.90972E-03 Markov E=    -406.5211465     t=   364665.0
Qu      92627 E=     -395.4497077919 steps=  484 RMS= 0.87628E-03 Markov E=    -406.5211465     t=   364666.5
Qu      92628 E=     -379.3249551955 steps=  866 RMS= 0.99596E-03 Markov E=    -406.5211465     t=   364669.5
Qu      92629 E=     -401.3405446030 steps=  357 RMS= 0.98272E-03 Markov E=    -406.5211465     t=   364670.5
Qu      92630 E=     -396.9675737602 steps=  505 RMS= 0.97856E-03 Markov E=    -406.5211465     t=   364672.0
Qu      92631 E=     -401.3405546533 steps=  415 RMS= 0.88322E-03 Markov E=    -406.5211465     t=   364673.1
Qu      92632 E=     -397.0795829708 steps=  638 RMS= 0.93512E-03 Markov E=    -406.5211465     t=   364675.3
Qu      92633 E=     -407.4084862840 steps=  925 RMS= 0.73123E-03 Markov E=    -406.5211465     t=   364678.6
Qu      92634 E=     -392.5195728423 steps=  595 RMS= 0.88098E-03 Markov E=    -407.4084863     t=   364680.6
Qu      92635 E=     -401.3405395543 steps=  431 RMS= 0.84795E-03 Markov E=    -407.4084863     t=   364681.8
Qu      92636 E=     -399.4071973448 steps=  472 RMS= 0.95968E-03 Markov E=    -407.4084863     t=   364683.2
Qu      92637 E=     -406.5211530079 steps=  692 RMS= 0.98815E-03 Markov E=    -407.4084863     t=   364685.6
Qu      92638 E=     -406.5211452860 steps=  331 RMS= 0.96829E-03 Markov E=    -406.5211530     t=   364686.4
Qu      92639 E=     -406.5211534656 steps=  477 RMS= 0.95021E-03 Markov E=    -406.5211453     t=   364687.9
Qu      92640 E=     -399.4071903918 steps=  435 RMS= 0.82368E-03 Markov E=    -406.5211535     t=   364689.1
Qu      92641 E=     -401.3405386413 steps=  406 RMS= 0.92579E-03 Markov E=    -406.5211535     t=   364690.2
Qu      92642 E=     -406.5211127885 steps=  291 RMS= 0.93489E-03 Markov E=    -406.5211535     t=   364691.0
Qu      92643 E=     -397.3770722236 steps=  297 RMS= 0.99961E-03 Markov E=    -406.5211128     t=   364691.7
Qu      92644 E=     -400.0436145436 steps=  399 RMS= 0.94650E-03 Markov E=    -406.5211128     t=   364692.8
Qu      92645 E=     -406.4989825705 steps=  817 RMS= 0.97410E-03 Markov E=    -406.5211128     t=   364695.7
Qu      92646 E=     -402.0097286214 steps=  478 RMS= 0.90289E-03 Markov E=    -406.4989826     t=   364697.1
Qu      92647 E=     -398.2011517645 steps=  407 RMS= 0.90390E-03 Markov E=    -406.4989826     t=   364698.3
Qu      92648 E=     -406.5211461504 steps=  383 RMS= 0.92477E-03 Markov E=    -406.4989826     t=   364699.3
Qu      92649 E=     -395.2504709968 steps=  458 RMS= 0.97909E-03 Markov E=    -406.5211462     t=   364700.6
Qu      92650 E=     -401.3405397094 steps=  353 RMS= 0.94672E-03 Markov E=    -406.5211462     t=   364701.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      92651 E=     -406.5224132820 steps=  460 RMS= 0.81384E-03 Markov E=    -406.5211462     t=   364702.9
Qu      92652 E=     -398.5048796496 steps=  407 RMS= 0.82076E-03 Markov E=    -406.5224133     t=   364704.0
Qu      92653 E=     -406.5211388350 steps=  306 RMS= 0.97145E-03 Markov E=    -406.5224133     t=   364704.8
Qu      92654 E=     -406.5211491487 steps=  366 RMS= 0.95333E-03 Markov E=    -406.5211388     t=   364705.8
Qu      92655 E=     -406.5211441547 steps=  366 RMS= 0.93083E-03 Markov E=    -406.5211491     t=   364706.7
Qu      92656 E=     -401.3405474171 steps=  396 RMS= 0.91286E-03 Markov E=    -406.5211442     t=   364707.8
Qu      92657 E=     -406.5211315936 steps=  306 RMS= 0.96209E-03 Markov E=    -406.5211442     t=   364708.6
Qu      92658 E=     -406.7948529618 steps=  490 RMS= 0.94311E-03 Markov E=    -406.5211316     t=   364710.0
Qu      92659 E=     -399.1202790640 steps= 1104 RMS= 0.93138E-03 Markov E=    -406.7948530     t=   364714.3
Qu      92660 E=     -406.7941989260 steps=  410 RMS= 0.76468E-03 Markov E=    -406.7948530     t=   364715.5
Qu      92661 E=     -406.7941942707 steps=  508 RMS= 0.89647E-03 Markov E=    -406.7941989     t=   364717.0
Qu      92662 E=     -406.7941903626 steps=  459 RMS= 0.93250E-03 Markov E=    -406.7941943     t=   364718.4
Qu      92663 E=     -406.5211507886 steps=  335 RMS= 0.66752E-03 Markov E=    -406.7941904     t=   364719.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92664  did not converge
Qu      92664 E=   389044.3526199691 steps= 7482 RMS= 0.22477E-02 Markov E=    -406.5211508     t=   364753.5
Qu      92665 E=     -402.0198301483 steps=  399 RMS= 0.98466E-03 Markov E=    -406.5211508     t=   364754.6
Qu      92666 E=     -406.5211390561 steps=  329 RMS= 0.88510E-03 Markov E=    -406.5211508     t=   364755.5
Qu      92667 E=     -406.5211153260 steps=  296 RMS= 0.90081E-03 Markov E=    -406.5211391     t=   364756.2
Qu      92668 E=     -406.5211116146 steps=  295 RMS= 0.94216E-03 Markov E=    -406.5211153     t=   364756.9
Qu      92669 E=     -397.3771873026 steps=  379 RMS= 0.94114E-03 Markov E=    -406.5211116     t=   364757.9
Qu      92670 E=     -406.5211456512 steps=  431 RMS= 0.86907E-03 Markov E=    -406.5211116     t=   364759.2
Qu      92671 E=     -406.9943153946 steps=  637 RMS= 0.77476E-03 Markov E=    -406.5211457     t=   364761.3
Qu      92672 E=     -405.1655513734 steps=  354 RMS= 0.99981E-03 Markov E=    -406.9943154     t=   364762.2
Qu      92673 E=     -397.9945777796 steps=  694 RMS= 0.86444E-03 Markov E=    -406.9943154     t=   364764.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92674  did not converge
Qu      92674 E=   418579.9442721776 steps= 6147 RMS= 0.49817E-02 Markov E=    -406.9943154     t=   364792.3
Qu      92675 E=     2966.9944331294 steps=  413 RMS= 0.99242E-03 Markov E=    -406.9943154     t=   364793.5
Qu      92676 E=     -407.0169492919 steps=  475 RMS= 0.77033E-03 Markov E=    -406.9943154     t=   364794.9
Qu      92677 E=     -407.0169498766 steps=  317 RMS= 0.93176E-03 Markov E=    -407.0169493     t=   364795.6
Qu      92678 E=     -407.0169324664 steps=  315 RMS= 0.86935E-03 Markov E=    -407.0169499     t=   364796.4
Qu      92679 E=     -396.7084010940 steps=  603 RMS= 0.95185E-03 Markov E=    -407.0169325     t=   364798.4
Qu      92680 E=     -407.0169375968 steps=  378 RMS= 0.97664E-03 Markov E=    -407.0169325     t=   364799.4
Qu      92681 E=     3290.0135721256 steps= 1240 RMS= 0.69524E-03 Markov E=    -407.0169376     t=   364804.1
Qu      92682 E=     -397.3989142032 steps=  615 RMS= 0.97987E-03 Markov E=    -407.0169376     t=   364806.1
Qu      92683 E=     -407.0169446704 steps=  408 RMS= 0.80865E-03 Markov E=    -407.0169376     t=   364807.3
Qu      92684 E=     -407.1739730813 steps=  322 RMS= 0.94488E-03 Markov E=    -407.0169447     t=   364808.1
Qu      92685 E=     -400.6020728058 steps=  513 RMS= 0.94136E-03 Markov E=    -407.1739731     t=   364809.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92686  did not converge
Qu      92686 E=   971446.9938027235 steps= 8715 RMS= 0.52684E-01 Markov E=    -407.1739731     t=   364849.5
Qu      92687 E=     -398.6035459262 steps=  453 RMS= 0.99565E-03 Markov E=    -407.1739731     t=   364850.8
Qu      92688 E=     -407.1737371793 steps=  793 RMS= 0.91631E-03 Markov E=    -407.1739731     t=   364853.6
Qu      92689 E=     -400.6020708885 steps=  630 RMS= 0.69384E-03 Markov E=    -407.1737372     t=   364855.8
Qu      92690 E=     -393.8059671879 steps=  566 RMS= 0.99630E-03 Markov E=    -407.1737372     t=   364857.6
Qu      92691 E=     -407.1737433944 steps=  664 RMS= 0.81875E-03 Markov E=    -407.1737372     t=   364859.8
Qu      92692 E=     -407.1739751159 steps=  414 RMS= 0.96152E-03 Markov E=    -407.1737434     t=   364860.9
Qu      92693 E=     -401.5370392919 steps=  353 RMS= 0.96917E-03 Markov E=    -407.1739751     t=   364861.9
Qu      92694 E=     -401.6611879432 steps=  366 RMS= 0.92946E-03 Markov E=    -407.1739751     t=   364862.8
Qu      92695 E=     -397.7010751522 steps=  770 RMS= 0.88899E-03 Markov E=    -407.1739751     t=   364865.5
Qu      92696 E=     -407.1739694602 steps=  312 RMS= 0.87579E-03 Markov E=    -407.1739751     t=   364866.3
Qu      92697 E=     -398.3599653520 steps=  904 RMS= 0.90178E-03 Markov E=    -407.1739695     t=   364869.5
Qu      92698 E=     -388.8756330410 steps=  591 RMS= 0.80196E-03 Markov E=    -407.1739695     t=   364871.4
Qu      92699 E=     -398.5529746354 steps=  457 RMS= 0.75496E-03 Markov E=    -407.1739695     t=   364872.8
Qu      92700 E=     -394.0337456671 steps=  586 RMS= 0.91638E-03 Markov E=    -407.1739695     t=   364874.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      92701 E=     -392.2416472917 steps=  761 RMS= 0.97186E-03 Markov E=    -407.1739695     t=   364877.4
Qu      92702 E=     -406.8224662620 steps=  372 RMS= 0.96137E-03 Markov E=    -407.1739695     t=   364878.4
Qu      92703 E=     -405.5284450822 steps=  468 RMS= 0.83724E-03 Markov E=    -406.8224663     t=   364879.8
Qu      92704 E=     -405.7512141824 steps=  450 RMS= 0.99184E-03 Markov E=    -406.8224663     t=   364881.1
Qu      92705 E=     -393.4220357701 steps=  906 RMS= 0.81463E-03 Markov E=    -405.7512142     t=   364884.4
Qu      92706 E=     -395.0299435522 steps=  523 RMS= 0.82925E-03 Markov E=    -405.7512142     t=   364886.1
Qu      92707 E=     -393.2594313596 steps=  772 RMS= 0.98217E-03 Markov E=    -405.7512142     t=   364888.8
Qu      92708 E=     -394.0801075119 steps=  670 RMS= 0.96425E-03 Markov E=    -405.7512142     t=   364891.1
Qu      92709 E=     -408.7798712123 steps=  765 RMS= 0.93905E-03 Markov E=    -405.7512142     t=   364893.8
Qu      92710 E=     -401.6844745098 steps=  598 RMS= 0.87291E-03 Markov E=    -408.7798712     t=   364895.7
Qu      92711 E=     -408.6987761584 steps=  420 RMS= 0.91193E-03 Markov E=    -408.7798712     t=   364896.9
Qu      92712 E=     -405.6645569295 steps=  895 RMS= 0.79232E-03 Markov E=    -408.6987762     t=   364900.1
Qu      92713 E=     -394.9883824401 steps=  697 RMS= 0.80644E-03 Markov E=    -408.6987762     t=   364902.5
Qu      92714 E=     -404.9619388172 steps=  382 RMS= 0.96856E-03 Markov E=    -408.6987762     t=   364903.5
Qu      92715 E=     -390.0938682029 steps=  815 RMS= 0.88967E-03 Markov E=    -408.6987762     t=   364906.4
Qu      92716 E=     -391.7492031259 steps=  449 RMS= 0.94999E-03 Markov E=    -408.6987762     t=   364907.6
Qu      92717 E=     -391.6279624706 steps=  553 RMS= 0.60016E-03 Markov E=    -408.6987762     t=   364909.4
Qu      92718 E=     -408.6987756571 steps=  315 RMS= 0.92849E-03 Markov E=    -408.6987762     t=   364910.2
Qu      92719 E=     -405.5703339061 steps=  621 RMS= 0.96464E-03 Markov E=    -408.6987757     t=   364912.2
Qu      92720 E=     -408.6987904334 steps=  479 RMS= 0.93820E-03 Markov E=    -408.6987757     t=   364913.6
Qu      92721 E=     -405.5284481638 steps=  485 RMS= 0.94310E-03 Markov E=    -408.6987904     t=   364915.1
Qu      92722 E=     -407.0188956054 steps=  447 RMS= 0.87328E-03 Markov E=    -408.6987904     t=   364916.4
Qu      92723 E=     -408.6987693123 steps=  359 RMS= 0.96276E-03 Markov E=    -407.0188956     t=   364917.3
Qu      92724 E=     -408.6987631778 steps=  313 RMS= 0.81015E-03 Markov E=    -408.6987693     t=   364918.2
Qu      92725 E=     -408.6987594430 steps=  283 RMS= 0.82373E-03 Markov E=    -408.6987632     t=   364918.8
Qu      92726 E=     -391.8332178481 steps=  510 RMS= 0.85139E-03 Markov E=    -408.6987594     t=   364920.4
Qu      92727 E=     -405.7237766712 steps=  764 RMS= 0.82168E-03 Markov E=    -408.6987594     t=   364923.1
Qu      92728 E=     -405.5702320248 steps=  359 RMS= 0.85773E-03 Markov E=    -408.6987594     t=   364924.1
Qu      92729 E=     -399.0129781366 steps=  445 RMS= 0.90025E-03 Markov E=    -408.6987594     t=   364925.4
Qu      92730 E=   147668.5434290268 steps= 4478 RMS= 0.83759E-03 Markov E=    -408.6987594     t=   364945.3
Qu      92731 E=     -391.4735531647 steps=  664 RMS= 0.93106E-03 Markov E=    -408.6987594     t=   364947.5
Qu      92732 E=     -408.6987817442 steps=  448 RMS= 0.99605E-03 Markov E=    -408.6987594     t=   364948.8
Qu      92733 E=     -405.5284399347 steps=  412 RMS= 0.77517E-03 Markov E=    -408.6987817     t=   364950.0
Qu      92734 E=     -409.0430896906 steps=  753 RMS= 0.85172E-03 Markov E=    -408.6987817     t=   364952.6
Qu      92735 E=     -380.6076230304 steps=  505 RMS= 0.98055E-03 Markov E=    -409.0430897     t=   364954.2
Qu      92736 E=     -402.8473726394 steps=  521 RMS= 0.89643E-03 Markov E=    -409.0430897     t=   364955.8
Qu      92737 E=     -389.8322104118 steps=  613 RMS= 0.76221E-03 Markov E=    -409.0430897     t=   364957.9
Qu      92738 E=     -409.0431123148 steps=  438 RMS= 0.97062E-03 Markov E=    -409.0430897     t=   364959.1
Qu      92739 E=     -409.0430282973 steps=  339 RMS= 0.99311E-03 Markov E=    -409.0431123     t=   364960.0
Qu      92740 E=     -406.4336218043 steps=  519 RMS= 0.95328E-03 Markov E=    -409.0430283     t=   364961.6
Qu      92741 E=     -401.6845409665 steps=  579 RMS= 0.75928E-03 Markov E=    -409.0430283     t=   364963.5
Qu      92742 E=     -405.6006114903 steps=  460 RMS= 0.90751E-03 Markov E=    -409.0430283     t=   364964.8
Qu      92743 E=     -405.6006004039 steps=  433 RMS= 0.93506E-03 Markov E=    -409.0430283     t=   364966.1
Qu      92744 E=     -394.6783315018 steps=  776 RMS= 0.87629E-03 Markov E=    -409.0430283     t=   364968.8
Qu      92745 E=     -393.4749040688 steps=  647 RMS= 0.74905E-03 Markov E=    -409.0430283     t=   364970.9
Qu      92746 E=     -405.8138891930 steps=  562 RMS= 0.88348E-03 Markov E=    -409.0430283     t=   364972.8
Qu      92747 E=     -409.0430458269 steps=  302 RMS= 0.96145E-03 Markov E=    -409.0430283     t=   364973.5
Qu      92748 E=     -395.1372057791 steps=  762 RMS= 0.79798E-03 Markov E=    -409.0430458     t=   364976.3
Qu      92749 E=     -408.6987839121 steps=  619 RMS= 0.92212E-03 Markov E=    -409.0430458     t=   364978.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92750  did not converge
Qu      92750 E=     3726.5293004345 steps=  248 RMS=  21918.     Markov E=    -408.6987839     t=   364981.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle-0.138 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      92751 E=     -405.5703100090 steps=  405 RMS= 0.95220E-03 Markov E=    -408.6987839     t=   364982.4
Qu      92752 E=     -399.6917884546 steps=  477 RMS= 0.91320E-03 Markov E=    -408.6987839     t=   364983.8
Qu      92753 E=     -405.7512063775 steps=  329 RMS= 0.96917E-03 Markov E=    -408.6987839     t=   364984.7
Qu      92754 E=     -397.0989153201 steps=  713 RMS= 0.71188E-03 Markov E=    -408.6987839     t=   364987.2
Qu      92755 E=     -393.8730334660 steps=  570 RMS= 0.89954E-03 Markov E=    -408.6987839     t=   364989.0
Qu      92756 E=     -396.6749562894 steps=  850 RMS= 0.57027E-03 Markov E=    -408.6987839     t=   364992.1
Qu      92757 E=     -391.3359232735 steps=  537 RMS= 0.83867E-03 Markov E=    -408.6987839     t=   364993.8
Qu      92758 E=     -408.6987870038 steps=  554 RMS= 0.97084E-03 Markov E=    -408.6987839     t=   364995.5
Qu      92759 E=     -400.5598133945 steps=  601 RMS= 0.97103E-03 Markov E=    -408.6987870     t=   364997.5
Qu      92760 E=     -405.5703317136 steps=  534 RMS= 0.87801E-03 Markov E=    -408.6987870     t=   364999.2
Qu      92761 E=     -394.8722009850 steps=  390 RMS= 0.98940E-03 Markov E=    -408.6987870     t=   365000.3
Qu      92762 E=     -399.6917955717 steps=  554 RMS= 0.81636E-03 Markov E=    -408.6987870     t=   365002.1
Qu      92763 E=     -408.1861819110 steps=  637 RMS= 0.97981E-03 Markov E=    -408.6987870     t=   365004.3
Qu      92764 E=     -405.1568301426 steps=  651 RMS= 0.64079E-03 Markov E=    -408.1861819     t=   365006.5
Qu      92765 E=     -397.8901821186 steps=  441 RMS= 0.85550E-03 Markov E=    -408.1861819     t=   365007.8
Qu      92766 E=     -404.8652588251 steps=  414 RMS= 0.85366E-03 Markov E=    -408.1861819     t=   365008.9
Qu      92767 E=     -408.1861737469 steps=  297 RMS= 0.89183E-03 Markov E=    -408.1861819     t=   365009.7
Qu      92768 E=     -394.7354362237 steps=  543 RMS= 0.95677E-03 Markov E=    -408.1861737     t=   365011.4
Qu      92769 E=     -404.8606303844 steps=  427 RMS= 0.97702E-03 Markov E=    -408.1861737     t=   365012.6
Qu      92770 E=     -394.3727085072 steps=  408 RMS= 0.94773E-03 Markov E=    -408.1861737     t=   365013.8
Qu      92771 E=     -408.1861528747 steps=  277 RMS= 0.98344E-03 Markov E=    -408.1861737     t=   365014.5
Qu      92772 E=     -405.6414744114 steps=  420 RMS= 0.89008E-03 Markov E=    -408.1861529     t=   365015.7
Qu      92773 E=     -404.6792982020 steps=  525 RMS= 0.91800E-03 Markov E=    -408.1861529     t=   365017.3
Qu      92774 E=     -404.6823015812 steps=  508 RMS= 0.91400E-03 Markov E=    -404.6792982     t=   365018.8
Qu      92775 E=     -404.6793121027 steps=  589 RMS= 0.80256E-03 Markov E=    -404.6823016     t=   365020.8
Qu      92776 E=     -404.6792586431 steps=  481 RMS= 0.97979E-03 Markov E=    -404.6793121     t=   365022.2
Qu      92777 E=     -404.6793093699 steps=  574 RMS= 0.95096E-03 Markov E=    -404.6792586     t=   365024.1
Qu      92778 E=     -404.6792985846 steps=  456 RMS= 0.87865E-03 Markov E=    -404.6793094     t=   365025.5
Qu      92779 E=     -404.6792907760 steps=  470 RMS= 0.65252E-03 Markov E=    -404.6792986     t=   365026.9
Qu      92780 E=     -373.1859930732 steps=  582 RMS= 0.92702E-03 Markov E=    -404.6792908     t=   365028.8
Qu      92781 E=     -408.0795847696 steps=  633 RMS= 0.82645E-03 Markov E=    -404.6792908     t=   365030.9
Qu      92782 E=     -400.8566069442 steps=  944 RMS= 0.99980E-03 Markov E=    -408.0795848     t=   365034.5
Qu      92783 E=     -385.6839460794 steps=  607 RMS= 0.82865E-03 Markov E=    -408.0795848     t=   365036.5
Qu      92784 E=     -408.0796101224 steps=  533 RMS= 0.99647E-03 Markov E=    -408.0795848     t=   365038.2
Qu      92785 E=     -407.9600171780 steps=  343 RMS= 0.95919E-03 Markov E=    -408.0796101     t=   365039.1
Qu      92786 E=     -404.9786236006 steps=  406 RMS= 0.94974E-03 Markov E=    -407.9600172     t=   365040.3
Qu      92787 E=     -394.0681074840 steps=  600 RMS= 0.86790E-03 Markov E=    -407.9600172     t=   365042.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92788  did not converge
Qu      92788 E=   418582.3556636294 steps= 6593 RMS= 0.52491E-02 Markov E=    -407.9600172     t=   365071.9
Qu      92789 E=     -398.7626614007 steps=  532 RMS= 0.94825E-03 Markov E=    -407.9600172     t=   365073.6
Qu      92790 E=     -407.9600349009 steps=  393 RMS= 0.76704E-03 Markov E=    -407.9600172     t=   365074.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92791  did not converge
Qu      92791 E=   418578.2554694903 steps= 4402 RMS= 0.12578E-01 Markov E=    -407.9600349     t=   365095.0
Qu      92792 E=     -407.9600155713 steps=  331 RMS= 0.85251E-03 Markov E=    -407.9600349     t=   365095.8
Qu      92793 E=     -406.3246772811 steps=  374 RMS= 0.98815E-03 Markov E=    -407.9600156     t=   365096.9
Qu      92794 E=     -397.8275667936 steps=  428 RMS= 0.97850E-03 Markov E=    -407.9600156     t=   365098.1
Qu      92795 E=     -404.6793109486 steps=  537 RMS= 0.98611E-03 Markov E=    -407.9600156     t=   365099.8
Qu      92796 E=     -408.0795905988 steps=  384 RMS= 0.97851E-03 Markov E=    -404.6793109     t=   365100.9
Qu      92797 E=     -407.1627026578 steps=  920 RMS= 0.76104E-03 Markov E=    -408.0795906     t=   365104.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92798  did not converge
Qu      92798 E=  1734961.4855908060 steps= 9596 RMS= 0.28356E-01 Markov E=    -408.0795906     t=   365148.4
Qu      92799 E=     -401.6087605122 steps=  829 RMS= 0.91552E-03 Markov E=    -408.0795906     t=   365151.4
Qu      92800 E=     2089.4303752418 steps=  908 RMS= 0.57924E-03 Markov E=    -408.0795906     t=   365154.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      92801 E=     -384.7501313193 steps=  678 RMS= 0.99179E-03 Markov E=    -408.0795906     t=   365156.9
Qu      92802 E=     -383.3701921308 steps=  527 RMS= 0.96383E-03 Markov E=    -408.0795906     t=   365158.5
Qu      92803 E=     -408.0795834563 steps=  363 RMS= 0.97397E-03 Markov E=    -408.0795906     t=   365159.5
Qu      92804 E=     -399.4273980045 steps=  657 RMS= 0.53257E-03 Markov E=    -408.0795835     t=   365161.7
Qu      92805 E=     -390.4811375262 steps=  660 RMS= 0.63417E-03 Markov E=    -408.0795835     t=   365164.0
Qu      92806 E=     -408.0796125791 steps=  484 RMS= 0.67571E-03 Markov E=    -408.0795835     t=   365165.4
Qu      92807 E=     -382.2195275070 steps=  942 RMS= 0.80545E-03 Markov E=    -408.0796126     t=   365168.9
Qu      92808 E=     -391.5487792694 steps=  453 RMS= 0.90790E-03 Markov E=    -408.0796126     t=   365170.2
Qu      92809 E=     -408.0795952714 steps=  322 RMS= 0.99076E-03 Markov E=    -408.0796126     t=   365171.1
Qu      92810 E=     -398.8837327163 steps=  522 RMS= 0.97789E-03 Markov E=    -408.0795953     t=   365172.7
Qu      92811 E=     -391.7652717738 steps=  710 RMS= 0.87939E-03 Markov E=    -408.0795953     t=   365175.1
Qu      92812 E=     -404.6068442782 steps=  776 RMS= 0.95488E-03 Markov E=    -408.0795953     t=   365177.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92813  did not converge
Qu      92813 E=  1644852.3769748160 steps= 8745 RMS= 0.24849E-01 Markov E=    -408.0795953     t=   365217.7
Qu      92814 E=     -408.0796100333 steps=  448 RMS= 0.77726E-03 Markov E=    -408.0795953     t=   365219.0
Qu      92815 E=     -392.5076407241 steps=  577 RMS= 0.93000E-03 Markov E=    -408.0796100     t=   365220.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92816  did not converge
Qu      92816 E=  1644857.4802949030 steps= 6419 RMS= 0.24120E-01 Markov E=    -408.0796100     t=   365250.0
Qu      92817 E=     -404.7965682423 steps=  716 RMS= 0.98978E-03 Markov E=    -408.0796100     t=   365252.5
Qu      92818 E=     -386.8369132730 steps=  665 RMS= 0.84751E-03 Markov E=    -408.0796100     t=   365254.7
Qu      92819 E=     -395.5434176653 steps=  472 RMS= 0.93895E-03 Markov E=    -408.0796100     t=   365256.1
Qu      92820 E=     -390.8646159608 steps=  499 RMS= 0.98574E-03 Markov E=    -408.0796100     t=   365257.6
Qu      92821 E=     -404.6793080394 steps=  449 RMS= 0.85854E-03 Markov E=    -408.0796100     t=   365259.0
Qu      92822 E=     -393.9577768841 steps=  680 RMS= 0.98915E-03 Markov E=    -408.0796100     t=   365261.3
Qu      92823 E=     -408.0795871115 steps=  327 RMS= 0.92666E-03 Markov E=    -408.0796100     t=   365262.2
Qu      92824 E=     -404.6793127334 steps=  419 RMS= 0.77796E-03 Markov E=    -408.0795871     t=   365263.4
Qu      92825 E=     -408.0796014366 steps=  315 RMS= 0.77553E-03 Markov E=    -408.0795871     t=   365264.2
Qu      92826 E=     -406.5211540151 steps=  377 RMS= 0.76469E-03 Markov E=    -408.0796014     t=   365265.2
WARNING - Quench   92827  did not converge
Qu      92827 E=   912832.1139648994 steps=10000 RMS= 0.62446E-01 Markov E=    -408.0796014     t=   365310.7
Qu      92828 E=     -404.7965807652 steps=  771 RMS= 0.81903E-03 Markov E=    -408.0796014     t=   365313.4
Qu      92829 E=     -381.7750470993 steps=  864 RMS= 0.61875E-03 Markov E=    -408.0796014     t=   365316.4
Qu      92830 E=     -404.9786081049 steps=  421 RMS= 0.96881E-03 Markov E=    -408.0796014     t=   365317.6
Qu      92831 E=     -386.6401554013 steps=  720 RMS= 0.93721E-03 Markov E=    -408.0796014     t=   365320.1
Qu      92832 E=     -404.6793129204 steps=  490 RMS= 0.76834E-03 Markov E=    -408.0796014     t=   365321.6
Qu      92833 E=     -398.2591460936 steps=  425 RMS= 0.83580E-03 Markov E=    -408.0796014     t=   365322.8
Qu      92834 E=     -404.9785951493 steps=  334 RMS= 0.96838E-03 Markov E=    -408.0796014     t=   365323.7
Qu      92835 E=     -404.9786310627 steps=  500 RMS= 0.93192E-03 Markov E=    -408.0796014     t=   365325.2
Qu      92836 E=     -404.6793104969 steps=  565 RMS= 0.97406E-03 Markov E=    -408.0796014     t=   365327.1
Qu      92837 E=     -408.0796055654 steps=  510 RMS= 0.94743E-03 Markov E=    -408.0796014     t=   365328.7
Qu      92838 E=     -404.0261122345 steps=  390 RMS= 0.99286E-03 Markov E=    -408.0796056     t=   365329.7
Qu      92839 E=     -404.9786233200 steps=  412 RMS= 0.93588E-03 Markov E=    -408.0796056     t=   365330.9
Qu      92840 E=     -404.6792941550 steps=  471 RMS= 0.95568E-03 Markov E=    -408.0796056     t=   365332.3
Qu      92841 E=     -404.6793084842 steps=  487 RMS= 0.91051E-03 Markov E=    -408.0796056     t=   365333.8
Qu      92842 E=     -408.0795861886 steps=  316 RMS= 0.80436E-03 Markov E=    -408.0796056     t=   365334.6
WARNING - Quench   92843  did not converge
Qu      92843 E=   417953.0302575897 steps=10000 RMS= 0.58771E-01 Markov E=    -408.0795862     t=   365380.3
Qu      92844 E=     -408.0795609082 steps=  404 RMS= 0.99793E-03 Markov E=    -408.0795862     t=   365381.4
Qu      92845 E=     -408.0795970047 steps=  292 RMS= 0.90253E-03 Markov E=    -408.0795609     t=   365382.1
Qu      92846 E=     -396.8000208759 steps=  701 RMS= 0.88702E-03 Markov E=    -408.0795970     t=   365384.5
Qu      92847 E=     -398.9805767408 steps=  321 RMS= 0.85694E-03 Markov E=    -408.0795970     t=   365385.3
Qu      92848 E=     -408.0795944963 steps=  347 RMS= 0.97520E-03 Markov E=    -408.0795970     t=   365386.2
Qu      92849 E=     -404.9789099265 steps=  576 RMS= 0.80897E-03 Markov E=    -408.0795945     t=   365388.1
Qu      92850 E=     -392.0194175428 steps=  749 RMS= 0.95228E-03 Markov E=    -408.0795945     t=   365390.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      92851 E=     -394.8361317612 steps=  815 RMS= 0.60291E-03 Markov E=    -408.0795945     t=   365393.6
Qu      92852 E=     -388.2473954909 steps=  886 RMS= 0.98410E-03 Markov E=    -408.0795945     t=   365396.8
Qu      92853 E=     -404.6792974293 steps=  685 RMS= 0.99491E-03 Markov E=    -408.0795945     t=   365399.2
Qu      92854 E=     -405.5284437860 steps=  525 RMS= 0.78939E-03 Markov E=    -408.0795945     t=   365400.8
Qu      92855 E=     -408.0795975409 steps=  469 RMS= 0.90743E-03 Markov E=    -408.0795945     t=   365402.2
Qu      92856 E=     2089.4302917128 steps=  532 RMS= 0.77900E-03 Markov E=    -408.0795975     t=   365403.9
Qu      92857 E=     -407.8829554309 steps=  459 RMS= 0.96446E-03 Markov E=    -408.0795975     t=   365405.2
WARNING - Quench   92858  did not converge
Qu      92858 E=   390960.8907118728 steps=10000 RMS= 0.52498     Markov E=    -407.8829554     t=   365451.5
Qu      92859 E=     -403.6586418795 steps=  750 RMS= 0.93885E-03 Markov E=    -407.8829554     t=   365454.0
Qu      92860 E=     -395.5970506905 steps=  413 RMS= 0.99630E-03 Markov E=    -407.8829554     t=   365455.1
Qu      92861 E=     -404.9786372801 steps=  546 RMS= 0.96085E-03 Markov E=    -407.8829554     t=   365456.9
Qu      92862 E=     -407.8829413247 steps=  522 RMS= 0.96381E-03 Markov E=    -407.8829554     t=   365458.5
Qu      92863 E=     -407.8829506629 steps=  414 RMS= 0.90703E-03 Markov E=    -407.8829413     t=   365459.7
WARNING - Quench   92864  did not converge
Qu      92864 E=  1014865.0066816380 steps=10000 RMS=  1.2190     Markov E=    -407.8829507     t=   365505.1
Qu      92865 E=     -396.2153559560 steps=  872 RMS= 0.84649E-03 Markov E=    -407.8829507     t=   365508.2
Qu      92866 E=     -397.3786217290 steps=  443 RMS= 0.96125E-03 Markov E=    -407.8829507     t=   365509.5
Qu      92867 E=     -394.6042726569 steps=  388 RMS= 0.97647E-03 Markov E=    -407.8829507     t=   365510.6
Qu      92868 E=     2975.7166241890 steps=  656 RMS= 0.98075E-03 Markov E=    -407.8829507     t=   365512.8
Qu      92869 E=     2108.8590183432 steps=  584 RMS= 0.90337E-03 Markov E=    -407.8829507     t=   365514.7
Qu      92870 E=     -393.7249167290 steps= 1443 RMS= 0.97479E-03 Markov E=    -407.8829507     t=   365520.4
Qu      92871 E=     -407.8829589838 steps=  552 RMS= 0.95992E-03 Markov E=    -407.8829507     t=   365522.1
Qu      92872 E=     -400.3206799065 steps=  522 RMS= 0.81616E-03 Markov E=    -407.8829590     t=   365523.7
Qu      92873 E=     -404.6793086635 steps=  587 RMS= 0.98524E-03 Markov E=    -407.8829590     t=   365525.6
Qu      92874 E=     -391.4442216041 steps=  661 RMS= 0.65401E-03 Markov E=    -407.8829590     t=   365527.9
Qu      92875 E=     -401.6182241122 steps=  374 RMS= 0.89610E-03 Markov E=    -407.8829590     t=   365528.9
Qu      92876 E=     -407.9118986942 steps=  698 RMS= 0.99086E-03 Markov E=    -407.8829590     t=   365531.3
Qu      92877 E=     -395.5452629835 steps=  981 RMS= 0.97807E-03 Markov E=    -407.9118987     t=   365534.9
Qu      92878 E=     -404.4905684863 steps=  700 RMS= 0.89743E-03 Markov E=    -407.9118987     t=   365537.3
Qu      92879 E=     -404.9786412453 steps=  607 RMS= 0.93420E-03 Markov E=    -407.9118987     t=   365539.3
Qu      92880 E=     -396.4116223725 steps=  562 RMS= 0.80220E-03 Markov E=    -407.9118987     t=   365541.1
Qu      92881 E=     -407.8829366626 steps=  383 RMS= 0.88012E-03 Markov E=    -407.9118987     t=   365542.1
Qu      92882 E=     -395.8437307688 steps=  659 RMS= 0.80698E-03 Markov E=    -407.8829367     t=   365544.3
Qu      92883 E=     -407.8829226290 steps=  364 RMS= 0.83642E-03 Markov E=    -407.8829367     t=   365545.3
Qu      92884 E=     -398.7626617143 steps=  438 RMS= 0.99570E-03 Markov E=    -407.8829226     t=   365546.6
Qu      92885 E=     -407.8829282242 steps=  348 RMS= 0.96105E-03 Markov E=    -407.8829226     t=   365547.5
Qu      92886 E=     -395.6903423128 steps=  686 RMS= 0.93477E-03 Markov E=    -407.8829282     t=   365549.8
Qu      92887 E=     -407.8829277504 steps=  418 RMS= 0.93869E-03 Markov E=    -407.8829282     t=   365551.0
Qu      92888 E=     -404.9787648517 steps=  590 RMS= 0.85911E-03 Markov E=    -407.8829278     t=   365552.9
Qu      92889 E=     -404.9786232781 steps=  358 RMS= 0.91442E-03 Markov E=    -407.8829278     t=   365553.8
Qu      92890 E=     -398.4674520564 steps=  376 RMS= 0.87032E-03 Markov E=    -407.8829278     t=   365554.9
Qu      92891 E=     -394.0681337832 steps=  587 RMS= 0.85758E-03 Markov E=    -407.8829278     t=   365556.8
Qu      92892 E=     -404.6662834868 steps=  703 RMS= 0.96068E-03 Markov E=    -407.8829278     t=   365559.2
Qu      92893 E=     -397.5560840690 steps=  642 RMS= 0.78130E-03 Markov E=    -407.8829278     t=   365561.3
Qu      92894 E=     -401.8421977581 steps=  939 RMS= 0.56079E-03 Markov E=    -407.8829278     t=   365564.7
Qu      92895 E=     -407.8829595983 steps=  546 RMS= 0.97694E-03 Markov E=    -401.8421978     t=   365566.4
Qu      92896 E=     -407.9600375183 steps=  417 RMS= 0.80988E-03 Markov E=    -407.8829596     t=   365567.6
Qu      92897 E=     -407.9600337735 steps=  348 RMS= 0.82042E-03 Markov E=    -407.9600375     t=   365568.5
Qu      92898 E=     -404.6792814326 steps=  464 RMS= 0.78258E-03 Markov E=    -407.9600338     t=   365569.9
Qu      92899 E=     -362.1883431773 steps=  828 RMS= 0.86829E-03 Markov E=    -407.9600338     t=   365572.9
Qu      92900 E=     -395.5970413542 steps=  355 RMS= 0.83399E-03 Markov E=    -407.9600338     t=   365573.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      92901 E=     -398.6629257470 steps=  429 RMS= 0.97581E-03 Markov E=    -407.9600338     t=   365575.1
Qu      92902 E=     -408.0796087953 steps=  497 RMS= 0.93339E-03 Markov E=    -407.9600338     t=   365576.6
Qu      92903 E=     -408.0796030325 steps=  406 RMS= 0.89082E-03 Markov E=    -408.0796088     t=   365577.8
Qu      92904 E=     -400.0436726733 steps=  496 RMS= 0.71685E-03 Markov E=    -408.0796030     t=   365579.2
Qu      92905 E=     -404.9786359252 steps=  422 RMS= 0.87256E-03 Markov E=    -408.0796030     t=   365580.4
Qu      92906 E=     3287.6110017191 steps=  902 RMS= 0.98777E-03 Markov E=    -408.0796030     t=   365583.7
Qu      92907 E=     -408.0795978742 steps=  352 RMS= 0.81628E-03 Markov E=    -408.0796030     t=   365584.7
Qu      92908 E=     -388.8733702714 steps=  572 RMS= 0.99148E-03 Markov E=    -408.0795979     t=   365586.4
Qu      92909 E=     -404.9786160893 steps=  358 RMS= 0.94423E-03 Markov E=    -408.0795979     t=   365587.4
Qu      92910 E=     -404.6793117833 steps=  439 RMS= 0.97121E-03 Markov E=    -408.0795979     t=   365588.6
Qu      92911 E=     -395.5433870598 steps=  400 RMS= 0.88692E-03 Markov E=    -408.0795979     t=   365589.8
Qu      92912 E=     3313.7252307831 steps=  503 RMS= 0.77317E-03 Markov E=    -408.0795979     t=   365591.3
Qu      92913 E=     -398.4638562480 steps=  650 RMS= 0.80024E-03 Markov E=    -408.0795979     t=   365593.5
Qu      92914 E=     -404.6793035323 steps=  424 RMS= 0.90666E-03 Markov E=    -408.0795979     t=   365594.8
Qu      92915 E=     -395.8969296132 steps=  796 RMS= 0.84543E-03 Markov E=    -408.0795979     t=   365597.6
Qu      92916 E=     -404.8542234084 steps=  714 RMS= 0.99845E-03 Markov E=    -408.0795979     t=   365600.1
Qu      92917 E=     -404.9786341568 steps=  435 RMS= 0.98915E-03 Markov E=    -408.0795979     t=   365601.4
Qu      92918 E=     -408.0796029709 steps=  355 RMS= 0.98187E-03 Markov E=    -408.0795979     t=   365602.3
Qu      92919 E=     -394.1538895161 steps=  434 RMS= 0.99708E-03 Markov E=    -408.0796030     t=   365603.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92920  did not converge
Qu      92920 E=   418582.0502321279 steps= 7118 RMS= 0.39650E-02 Markov E=    -408.0796030     t=   365636.3
Qu      92921 E=     -408.3453570537 steps= 1048 RMS= 0.91025E-03 Markov E=    -408.0796030     t=   365640.3
Qu      92922 E=     -400.8226973471 steps=  619 RMS= 0.98274E-03 Markov E=    -408.3453571     t=   365642.4
Qu      92923 E=     -405.1091583552 steps=  403 RMS= 0.97540E-03 Markov E=    -408.3453571     t=   365643.6
Qu      92924 E=     -405.1091894416 steps=  400 RMS= 0.90467E-03 Markov E=    -408.3453571     t=   365644.7
Qu      92925 E=     -405.1091820853 steps=  717 RMS= 0.93153E-03 Markov E=    -408.3453571     t=   365647.2
Qu      92926 E=     -405.1092117829 steps=  689 RMS= 0.94415E-03 Markov E=    -408.3453571     t=   365649.6
Qu      92927 E=     -393.6318632297 steps=  702 RMS= 0.70269E-03 Markov E=    -405.1092118     t=   365652.0
Qu      92928 E=     -405.1091567850 steps=  396 RMS= 0.98524E-03 Markov E=    -405.1092118     t=   365653.1
Qu      92929 E=     -400.6483917821 steps=  358 RMS= 0.97330E-03 Markov E=    -405.1091568     t=   365654.1
Qu      92930 E=     -401.0293002283 steps=  698 RMS= 0.97574E-03 Markov E=    -405.1091568     t=   365656.5
Qu      92931 E=     -400.8227299200 steps=  529 RMS= 0.97082E-03 Markov E=    -401.0293002     t=   365658.1
Qu      92932 E=     -393.0482259198 steps=  803 RMS= 0.80363E-03 Markov E=    -400.8227299     t=   365660.9
Qu      92933 E=     -400.8227073413 steps=  459 RMS= 0.98684E-03 Markov E=    -400.8227299     t=   365662.3
Qu      92934 E=     -401.0688237353 steps=  548 RMS= 0.89656E-03 Markov E=    -400.8227073     t=   365664.0
Qu      92935 E=     -390.9263681245 steps=  646 RMS= 0.80138E-03 Markov E=    -401.0688237     t=   365666.1
Qu      92936 E=     -401.2996244966 steps=  779 RMS= 0.76219E-03 Markov E=    -401.0688237     t=   365668.8
Qu      92937 E=     -389.9675406409 steps=  682 RMS= 0.99987E-03 Markov E=    -401.2996245     t=   365671.1
Qu      92938 E=     -406.0643392559 steps=  575 RMS= 0.96431E-03 Markov E=    -401.2996245     t=   365673.0
Qu      92939 E=     -399.9664099622 steps=  488 RMS= 0.51619E-03 Markov E=    -406.0643393     t=   365674.4
Qu      92940 E=     -401.2917617483 steps=  447 RMS= 0.78807E-03 Markov E=    -406.0643393     t=   365675.8
Qu      92941 E=     -395.9304802034 steps=  713 RMS= 0.77884E-03 Markov E=    -406.0643393     t=   365678.2
Qu      92942 E=     -396.7550794414 steps=  565 RMS= 0.96304E-03 Markov E=    -406.0643393     t=   365680.1
Qu      92943 E=     -400.7264197665 steps=  380 RMS= 0.86585E-03 Markov E=    -406.0643393     t=   365681.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92944  did not converge
Qu      92944 E=   557869.9639470660 steps= 4949 RMS= 0.46976E-02 Markov E=    -406.0643393     t=   365703.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   92945  did not converge
Qu      92945 E=     -396.1057176902 steps=  993 RMS= 0.26733E-01 Markov E=    -406.0643393     t=   365707.1
Qu      92946 E=     -401.2917335461 steps=  405 RMS= 0.86764E-03 Markov E=    -406.0643393     t=   365708.3
Qu      92947 E=     -398.7487406162 steps=  614 RMS= 0.89167E-03 Markov E=    -406.0643393     t=   365710.3
Qu      92948 E=     -406.0643049252 steps=  401 RMS= 0.95185E-03 Markov E=    -406.0643393     t=   365711.4
Qu      92949 E=     -400.7263980533 steps=  448 RMS= 0.88808E-03 Markov E=    -406.0643049     t=   365712.6
Qu      92950 E=     -406.0643128444 steps=  312 RMS= 0.99141E-03 Markov E=    -406.0643049     t=   365713.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      92951 E=     -382.7182678264 steps= 1007 RMS= 0.83357E-03 Markov E=    -406.0643128     t=   365717.2
Qu      92952 E=     -406.0642921429 steps=  357 RMS= 0.95898E-03 Markov E=    -406.0643128     t=   365718.1
Qu      92953 E=     -390.6759618568 steps=  894 RMS= 0.90860E-03 Markov E=    -406.0642921     t=   365721.3
Qu      92954 E=     -400.7264272405 steps=  347 RMS= 0.78948E-03 Markov E=    -406.0642921     t=   365722.2
Qu      92955 E=     -398.7488082755 steps=  731 RMS= 0.94540E-03 Markov E=    -406.0642921     t=   365724.8
Qu      92956 E=     -398.7487481793 steps=  519 RMS= 0.97841E-03 Markov E=    -406.0642921     t=   365726.4
Qu      92957 E=     -406.0643290427 steps=  634 RMS= 0.65700E-03 Markov E=    -406.0642921     t=   365728.5
Qu      92958 E=     -401.2917748349 steps=  445 RMS= 0.92222E-03 Markov E=    -406.0643290     t=   365729.8
Qu      92959 E=     -398.1896405148 steps=  768 RMS= 0.91857E-03 Markov E=    -406.0643290     t=   365732.6
Qu      92960 E=     -406.0643293721 steps=  434 RMS= 0.91351E-03 Markov E=    -406.0643290     t=   365733.8
Qu      92961 E=     -391.7939434313 steps=  674 RMS= 0.97476E-03 Markov E=    -406.0643294     t=   365736.1
Qu      92962 E=     -394.9735077576 steps=  634 RMS= 0.81096E-03 Markov E=    -406.0643294     t=   365738.2
Qu      92963 E=     -401.2917970104 steps=  935 RMS= 0.94273E-03 Markov E=    -406.0643294     t=   365741.6
Qu      92964 E=     -398.8960433779 steps=  578 RMS= 0.79181E-03 Markov E=    -406.0643294     t=   365743.5
Qu      92965 E=     -401.2917893414 steps=  484 RMS= 0.91206E-03 Markov E=    -398.8960434     t=   365744.9
Qu      92966 E=     -396.9695033252 steps=  638 RMS= 0.97680E-03 Markov E=    -401.2917893     t=   365747.1
Qu      92967 E=     -404.6677717419 steps=  534 RMS= 0.97361E-03 Markov E=    -401.2917893     t=   365748.7
Qu      92968 E=     -394.3924789092 steps=  486 RMS= 0.90995E-03 Markov E=    -404.6677717     t=   365750.2
Qu      92969 E=     -393.8357388770 steps=  673 RMS= 0.97754E-03 Markov E=    -404.6677717     t=   365752.5
Qu      92970 E=     -396.6607991207 steps=  531 RMS= 0.94329E-03 Markov E=    -404.6677717     t=   365754.1
Qu      92971 E=     -392.6220350862 steps=  682 RMS= 0.82952E-03 Markov E=    -404.6677717     t=   365756.5
Qu      92972 E=     -397.5265506926 steps=  634 RMS= 0.90484E-03 Markov E=    -404.6677717     t=   365758.6
Qu      92973 E=     -397.5265262472 steps=  652 RMS= 0.99925E-03 Markov E=    -404.6677717     t=   365760.8
Qu      92974 E=     -397.5264423550 steps=  455 RMS= 0.98563E-03 Markov E=    -404.6677717     t=   365762.2
Qu      92975 E=     -396.7664116525 steps=  724 RMS= 0.80512E-03 Markov E=    -404.6677717     t=   365764.6
Qu      92976 E=     -406.0643174061 steps=  355 RMS= 0.97594E-03 Markov E=    -404.6677717     t=   365765.6
Qu      92977 E=     -397.5712018636 steps=  653 RMS= 0.77788E-03 Markov E=    -406.0643174     t=   365767.8
Qu      92978 E=     2971.1536676648 steps=  785 RMS= 0.76084E-03 Markov E=    -406.0643174     t=   365770.6
Qu      92979 E=     -401.2917549264 steps=  471 RMS= 0.97912E-03 Markov E=    -406.0643174     t=   365772.0
Qu      92980 E=     -406.0643165685 steps=  330 RMS= 0.78846E-03 Markov E=    -406.0643174     t=   365772.8
Qu      92981 E=     -397.1666133822 steps=  442 RMS= 0.97849E-03 Markov E=    -406.0643166     t=   365774.1
Qu      92982 E=     -397.6820502060 steps=  394 RMS= 0.94089E-03 Markov E=    -406.0643166     t=   365775.2
Qu      92983 E=     -398.7487335534 steps=  509 RMS= 0.69235E-03 Markov E=    -406.0643166     t=   365776.8
Qu      92984 E=     -395.9304784572 steps=  546 RMS= 0.89500E-03 Markov E=    -406.0643166     t=   365778.5
Qu      92985 E=     -398.1780924160 steps=  739 RMS= 0.75314E-03 Markov E=    -406.0643166     t=   365781.1
Qu      92986 E=     -406.0643265138 steps=  399 RMS= 0.91851E-03 Markov E=    -406.0643166     t=   365782.2
Qu      92987 E=     -406.0643467655 steps=  427 RMS= 0.95649E-03 Markov E=    -406.0643265     t=   365783.4
Qu      92988 E=     -399.0972952268 steps=  870 RMS= 0.98058E-03 Markov E=    -406.0643468     t=   365786.6
Qu      92989 E=     -401.2917807923 steps=  537 RMS= 0.88906E-03 Markov E=    -406.0643468     t=   365788.3
Qu      92990 E=     -397.5712423314 steps=  642 RMS= 0.66513E-03 Markov E=    -406.0643468     t=   365790.4
Qu      92991 E=     -396.2870397157 steps=  692 RMS= 0.79072E-03 Markov E=    -406.0643468     t=   365792.8
Qu      92992 E=     -397.8898976408 steps=  503 RMS= 0.98512E-03 Markov E=    -406.0643468     t=   365794.3
Qu      92993 E=     -398.8960351047 steps=  608 RMS= 0.93439E-03 Markov E=    -406.0643468     t=   365796.3
Qu      92994 E=     -398.1701074272 steps=  542 RMS= 0.96195E-03 Markov E=    -406.0643468     t=   365798.0
Qu      92995 E=     -393.9247844318 steps=  664 RMS= 0.89453E-03 Markov E=    -406.0643468     t=   365800.2
Qu      92996 E=     -406.0643024988 steps=  377 RMS= 0.91613E-03 Markov E=    -406.0643468     t=   365801.3
Qu      92997 E=     -398.7487681374 steps=  854 RMS= 0.87153E-03 Markov E=    -406.0643025     t=   365804.4
Qu      92998 E=     -396.9694205374 steps=  916 RMS= 0.97976E-03 Markov E=    -406.0643025     t=   365807.7
Qu      92999 E=     -391.7007373519 steps=  736 RMS= 0.98625E-03 Markov E=    -406.0643025     t=   365810.3
Qu      93000 E=     -398.8960119890 steps=  484 RMS= 0.93694E-03 Markov E=    -406.0643025     t=   365811.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      93001 E=     -406.0643344185 steps=  408 RMS= 0.94482E-03 Markov E=    -406.0643025     t=   365812.9
Qu      93002 E=     -409.0907493718 steps=  407 RMS= 0.93810E-03 Markov E=    -406.0643344     t=   365814.0
Qu      93003 E=     -409.0907332540 steps=  379 RMS= 0.85110E-03 Markov E=    -409.0907494     t=   365815.1
Qu      93004 E=     -405.1486941424 steps=  374 RMS= 0.96495E-03 Markov E=    -409.0907333     t=   365816.1
Qu      93005 E=     -409.0907590080 steps=  416 RMS= 0.97598E-03 Markov E=    -409.0907333     t=   365817.2
Qu      93006 E=     -409.0907235844 steps=  452 RMS= 0.97157E-03 Markov E=    -409.0907590     t=   365818.5
Qu      93007 E=     -401.4067907689 steps=  387 RMS= 0.81604E-03 Markov E=    -409.0907236     t=   365819.6
Qu      93008 E=     -397.8761165223 steps=  651 RMS= 0.84748E-03 Markov E=    -409.0907236     t=   365821.8
Qu      93009 E=     -398.1245154209 steps=  913 RMS= 0.90217E-03 Markov E=    -409.0907236     t=   365825.1
Qu      93010 E=     -409.0907218753 steps=  392 RMS= 0.98403E-03 Markov E=    -409.0907236     t=   365826.2
Qu      93011 E=     -409.0907556445 steps=  403 RMS= 0.98326E-03 Markov E=    -409.0907219     t=   365827.3
Qu      93012 E=     -401.9561663634 steps=  403 RMS= 0.86200E-03 Markov E=    -409.0907556     t=   365828.4
Qu      93013 E=     -405.3690142221 steps=  481 RMS= 0.95655E-03 Markov E=    -409.0907556     t=   365829.9
Qu      93014 E=     -408.6498408622 steps=  454 RMS= 0.97995E-03 Markov E=    -409.0907556     t=   365831.2
Qu      93015 E=     -404.5439660671 steps=  445 RMS= 0.91833E-03 Markov E=    -408.6498409     t=   365832.5
Qu      93016 E=     -388.8650340775 steps=  982 RMS= 0.88476E-03 Markov E=    -408.6498409     t=   365836.1
Qu      93017 E=     -408.6498552125 steps=  355 RMS= 0.95910E-03 Markov E=    -408.6498409     t=   365837.1
Qu      93018 E=     -399.9909188725 steps=  750 RMS= 0.78818E-03 Markov E=    -408.6498552     t=   365839.7
Qu      93019 E=     -408.6498171810 steps=  367 RMS= 0.99091E-03 Markov E=    -408.6498552     t=   365840.7
Qu      93020 E=     -404.5439109926 steps=  388 RMS= 0.98249E-03 Markov E=    -408.6498172     t=   365841.7
Qu      93021 E=     -404.7590321446 steps=  887 RMS= 0.77529E-03 Markov E=    -408.6498172     t=   365845.0
Qu      93022 E=     -408.2463532475 steps=  499 RMS= 0.73386E-03 Markov E=    -408.6498172     t=   365846.6
Qu      93023 E=     -404.7590414018 steps=  526 RMS= 0.98610E-03 Markov E=    -408.2463532     t=   365848.2
Qu      93024 E=     -404.1744137120 steps=  501 RMS= 0.89132E-03 Markov E=    -408.2463532     t=   365849.7
Qu      93025 E=     -408.6498462866 steps=  372 RMS= 0.80233E-03 Markov E=    -408.2463532     t=   365850.7
Qu      93026 E=     -400.4917823644 steps=  718 RMS= 0.61671E-03 Markov E=    -408.6498463     t=   365853.2
Qu      93027 E=     -408.6498161454 steps=  306 RMS= 0.99720E-03 Markov E=    -408.6498463     t=   365854.0
Qu      93028 E=     -408.6497982549 steps=  351 RMS= 0.92823E-03 Markov E=    -408.6498161     t=   365854.9
Qu      93029 E=     -404.7590499427 steps=  463 RMS= 0.99012E-03 Markov E=    -408.6497983     t=   365856.3
Qu      93030 E=     -409.0906124558 steps=  377 RMS= 0.87657E-03 Markov E=    -408.6497983     t=   365857.3
Qu      93031 E=     -405.1487033943 steps=  428 RMS= 0.97766E-03 Markov E=    -409.0906125     t=   365858.5
Qu      93032 E=     -405.3690143862 steps=  423 RMS= 0.76134E-03 Markov E=    -409.0906125     t=   365859.7
Qu      93033 E=     -393.1364122979 steps=  573 RMS= 0.82399E-03 Markov E=    -409.0906125     t=   365861.6
Qu      93034 E=     -401.0687913287 steps=  761 RMS= 0.65939E-03 Markov E=    -409.0906125     t=   365864.2
Qu      93035 E=     -393.0500560229 steps=  637 RMS= 0.81177E-03 Markov E=    -409.0906125     t=   365866.4
Qu      93036 E=     -409.0907529009 steps=  421 RMS= 0.96010E-03 Markov E=    -409.0906125     t=   365867.6
Qu      93037 E=     -409.0907422034 steps=  303 RMS= 0.95711E-03 Markov E=    -409.0907529     t=   365868.3
Qu      93038 E=     -403.7542222339 steps=  671 RMS= 0.92867E-03 Markov E=    -409.0907422     t=   365870.6
Qu      93039 E=     -409.0907268339 steps=  325 RMS= 0.89389E-03 Markov E=    -409.0907422     t=   365871.4
Qu      93040 E=     -401.3587220523 steps=  745 RMS= 0.95078E-03 Markov E=    -409.0907268     t=   365874.0
Qu      93041 E=     -400.2174492741 steps=  496 RMS= 0.98029E-03 Markov E=    -409.0907268     t=   365875.5
Qu      93042 E=     -409.0907650002 steps=  442 RMS= 0.73181E-03 Markov E=    -409.0907268     t=   365876.8
Qu      93043 E=     -401.0688038464 steps=  532 RMS= 0.86889E-03 Markov E=    -409.0907650     t=   365878.5
Qu      93044 E=     -401.0687667697 steps=  631 RMS= 0.96199E-03 Markov E=    -409.0907650     t=   365880.6
Qu      93045 E=     -405.3690184125 steps=  520 RMS= 0.79890E-03 Markov E=    -409.0907650     t=   365882.2
Qu      93046 E=     -409.6231834374 steps=  329 RMS= 0.92083E-03 Markov E=    -409.0907650     t=   365883.0
Qu      93047 E=     2931.3319149983 steps=  694 RMS= 0.91123E-03 Markov E=    -409.6231834     t=   365885.4
Qu      93048 E=     -398.3714039329 steps=  554 RMS= 0.94740E-03 Markov E=    -409.6231834     t=   365887.1
Qu      93049 E=     -395.4525160535 steps=  822 RMS= 0.84202E-03 Markov E=    -409.6231834     t=   365890.1
Qu      93050 E=     -398.7839027538 steps=  476 RMS= 0.93252E-03 Markov E=    -409.6231834     t=   365891.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      93051 E=     -398.8800590838 steps=  530 RMS= 0.97533E-03 Markov E=    -409.6231834     t=   365893.1
Qu      93052 E=     -404.1897887623 steps=  359 RMS= 0.94123E-03 Markov E=    -409.6231834     t=   365894.0
Qu      93053 E=     -409.6231767512 steps=  329 RMS= 0.88729E-03 Markov E=    -409.6231834     t=   365894.9
Qu      93054 E=     -409.6231669050 steps=  384 RMS= 0.98955E-03 Markov E=    -409.6231768     t=   365895.9
Qu      93055 E=     -399.8497723342 steps=  453 RMS= 0.87855E-03 Markov E=    -409.6231669     t=   365897.2
Qu      93056 E=     -397.3423676503 steps=  391 RMS= 0.90097E-03 Markov E=    -409.6231669     t=   365898.2
Qu      93057 E=     -396.4947308173 steps=  777 RMS= 0.96212E-03 Markov E=    -409.6231669     t=   365901.0
Qu      93058 E=     -409.6231871655 steps=  378 RMS= 0.74810E-03 Markov E=    -409.6231669     t=   365902.0
Qu      93059 E=     -404.7901427030 steps=  413 RMS= 0.92319E-03 Markov E=    -409.6231872     t=   365903.1
Qu      93060 E=     -404.7901454093 steps=  392 RMS= 0.90767E-03 Markov E=    -409.6231872     t=   365904.2
Qu      93061 E=     -405.0103716679 steps=  432 RMS= 0.88347E-03 Markov E=    -409.6231872     t=   365905.4
Qu      93062 E=     -402.3061537610 steps=  391 RMS= 0.92860E-03 Markov E=    -409.6231872     t=   365906.4
Qu      93063 E=     -402.3060989176 steps=  477 RMS= 0.94748E-03 Markov E=    -409.6231872     t=   365907.9
Qu      93064 E=     -398.2296497306 steps=  894 RMS= 0.82702E-03 Markov E=    -409.6231872     t=   365911.1
Qu      93065 E=     -400.7687863046 steps=  635 RMS= 0.91762E-03 Markov E=    -409.6231872     t=   365913.2
Qu      93066 E=     -409.6231912384 steps=  390 RMS= 0.71016E-03 Markov E=    -409.6231872     t=   365914.3
Qu      93067 E=     -409.6231755521 steps=  354 RMS= 0.97958E-03 Markov E=    -409.6231912     t=   365915.2
Qu      93068 E=     -409.6231411567 steps=  315 RMS= 0.90018E-03 Markov E=    -409.6231756     t=   365916.0
Qu      93069 E=     -390.6090302985 steps=  760 RMS= 0.70692E-03 Markov E=    -409.6231412     t=   365918.7
Qu      93070 E=     -401.1431753409 steps=  852 RMS= 0.96908E-03 Markov E=    -409.6231412     t=   365921.6
Qu      93071 E=     -400.4996917349 steps=  679 RMS= 0.62396E-03 Markov E=    -409.6231412     t=   365923.9
Qu      93072 E=     -409.6231806924 steps=  433 RMS= 0.95505E-03 Markov E=    -409.6231412     t=   365925.1
Qu      93073 E=     -398.9779745910 steps=  880 RMS= 0.86463E-03 Markov E=    -409.6231807     t=   365928.3
Qu      93074 E=     -409.6231752861 steps=  341 RMS= 0.76560E-03 Markov E=    -409.6231807     t=   365929.2
Qu      93075 E=     -402.3061770666 steps=  502 RMS= 0.85913E-03 Markov E=    -409.6231753     t=   365930.7
Qu      93076 E=     3258.7380549756 steps=  714 RMS= 0.79250E-03 Markov E=    -409.6231753     t=   365933.2
Qu      93077 E=     -397.0852282440 steps=  529 RMS= 0.93759E-03 Markov E=    -409.6231753     t=   365934.8
Qu      93078 E=     -402.3061649009 steps=  498 RMS= 0.92005E-03 Markov E=    -409.6231753     t=   365936.4
Qu      93079 E=     -404.7901498585 steps=  513 RMS= 0.96071E-03 Markov E=    -409.6231753     t=   365937.9
Qu      93080 E=     -405.1487185548 steps=  461 RMS= 0.77864E-03 Markov E=    -409.6231753     t=   365939.3
Qu      93081 E=     -405.3690051000 steps=  416 RMS= 0.68348E-03 Markov E=    -409.6231753     t=   365940.5
Qu      93082 E=     -409.6231936399 steps=  420 RMS= 0.78532E-03 Markov E=    -409.6231753     t=   365941.6
Qu      93083 E=     -405.2858548169 steps=  766 RMS= 0.94081E-03 Markov E=    -409.6231936     t=   365944.4
Qu      93084 E=     -409.6231701949 steps=  374 RMS= 0.78790E-03 Markov E=    -409.6231936     t=   365945.4
Qu      93085 E=     -397.0852124244 steps=  443 RMS= 0.98910E-03 Markov E=    -409.6231702     t=   365946.6
Qu      93086 E=     -394.5655152369 steps=  528 RMS= 0.72925E-03 Markov E=    -409.6231702     t=   365948.3
Qu      93087 E=     -397.3424546489 steps=  439 RMS= 0.99412E-03 Markov E=    -409.6231702     t=   365949.5
Qu      93088 E=     2970.5020747749 steps=  737 RMS= 0.69320E-03 Markov E=    -409.6231702     t=   365952.1
Qu      93089 E=     -393.5530262528 steps=  476 RMS= 0.96936E-03 Markov E=    -409.6231702     t=   365953.5
Qu      93090 E=     -400.7688042013 steps=  691 RMS= 0.93126E-03 Markov E=    -409.6231702     t=   365955.9
Qu      93091 E=     -405.7202021808 steps=  439 RMS= 0.95429E-03 Markov E=    -409.6231702     t=   365957.1
Qu      93092 E=     -398.2675507550 steps=  723 RMS= 0.95052E-03 Markov E=    -409.6231702     t=   365959.6
Qu      93093 E=     -396.0121485560 steps=  614 RMS= 0.81272E-03 Markov E=    -409.6231702     t=   365961.7
Qu      93094 E=     -405.3689411242 steps=  575 RMS= 0.79230E-03 Markov E=    -409.6231702     t=   365963.6
Qu      93095 E=     -403.3053906272 steps=  543 RMS= 0.98416E-03 Markov E=    -409.6231702     t=   365965.3
Qu      93096 E=     -409.6231802190 steps=  425 RMS= 0.77118E-03 Markov E=    -409.6231702     t=   365966.5
Qu      93097 E=     -398.2127442969 steps=  920 RMS= 0.62218E-03 Markov E=    -409.6231802     t=   365969.9
Qu      93098 E=     -406.6013209029 steps=  464 RMS= 0.81895E-03 Markov E=    -409.6231802     t=   365971.3
Qu      93099 E=     -408.1228320846 steps=  410 RMS= 0.97533E-03 Markov E=    -409.6231802     t=   365972.4
Qu      93100 E=     -408.1228400477 steps=  447 RMS= 0.94628E-03 Markov E=    -408.1228321     t=   365973.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      93101 E=     -399.8303950810 steps=  691 RMS= 0.93244E-03 Markov E=    -408.1228400     t=   365976.1
Qu      93102 E=     -398.0278752909 steps=  798 RMS= 0.95551E-03 Markov E=    -408.1228400     t=   365978.9
Qu      93103 E=     -405.2859187148 steps=  509 RMS= 0.97737E-03 Markov E=    -408.1228400     t=   365980.4
Qu      93104 E=     -392.4579360561 steps=  896 RMS= 0.88071E-03 Markov E=    -408.1228400     t=   365983.7
Qu      93105 E=     -397.0833773500 steps=  481 RMS= 0.90870E-03 Markov E=    -408.1228400     t=   365985.1
Qu      93106 E=     -397.0833397262 steps=  543 RMS= 0.96020E-03 Markov E=    -408.1228400     t=   365986.8
Qu      93107 E=     -399.7536247314 steps=  619 RMS= 0.90580E-03 Markov E=    -408.1228400     t=   365988.9
Qu      93108 E=     -409.6231811641 steps=  440 RMS= 0.98507E-03 Markov E=    -408.1228400     t=   365990.1
Qu      93109 E=     -403.3053968088 steps=  528 RMS= 0.91640E-03 Markov E=    -409.6231812     t=   365991.8
Qu      93110 E=     -398.7839195051 steps=  466 RMS= 0.99075E-03 Markov E=    -409.6231812     t=   365993.2
Qu      93111 E=     -409.6231852871 steps=  368 RMS= 0.99685E-03 Markov E=    -409.6231812     t=   365994.2
Qu      93112 E=     -409.6231783501 steps=  342 RMS= 0.95543E-03 Markov E=    -409.6231853     t=   365995.1
Qu      93113 E=     -409.6231785393 steps=  353 RMS= 0.80057E-03 Markov E=    -409.6231784     t=   365996.0
Qu      93114 E=     -404.7901662317 steps=  372 RMS= 0.93282E-03 Markov E=    -409.6231785     t=   365997.0
Qu      93115 E=   147613.9949949889 steps= 5981 RMS= 0.64765E-03 Markov E=    -409.6231785     t=   366024.0
Qu      93116 E=     -409.6231856627 steps=  406 RMS= 0.76276E-03 Markov E=    -409.6231785     t=   366025.2
Qu      93117 E=     -409.6231850462 steps=  417 RMS= 0.95434E-03 Markov E=    -409.6231857     t=   366026.3
Qu      93118 E=     -400.2173133711 steps=  730 RMS= 0.85886E-03 Markov E=    -409.6231850     t=   366028.9
Qu      93119 E=     -374.7359947195 steps=  701 RMS= 0.97926E-03 Markov E=    -409.6231850     t=   366031.3
Qu      93120 E=     -395.3439443147 steps=  690 RMS= 0.90779E-03 Markov E=    -409.6231850     t=   366033.5
Qu      93121 E=     -403.2039201838 steps=  433 RMS= 0.92114E-03 Markov E=    -409.6231850     t=   366034.7
Qu      93122 E=     -395.5127935083 steps=  531 RMS= 0.87737E-03 Markov E=    -403.2039202     t=   366036.4
Qu      93123 E=     -398.3713895079 steps=  436 RMS= 0.82797E-03 Markov E=    -403.2039202     t=   366037.7
Qu      93124 E=     -408.6652490325 steps=  448 RMS= 0.86836E-03 Markov E=    -403.2039202     t=   366039.0
Qu      93125 E=     -402.8801063559 steps=  314 RMS= 0.87143E-03 Markov E=    -408.6652490     t=   366039.8
Qu      93126 E=     -408.6651984840 steps=  321 RMS= 0.98942E-03 Markov E=    -408.6652490     t=   366040.6
Qu      93127 E=     -393.1753463246 steps=  759 RMS= 0.97808E-03 Markov E=    -408.6651985     t=   366043.2
Qu      93128 E=     -400.0957678457 steps=  498 RMS= 0.99492E-03 Markov E=    -408.6651985     t=   366044.8
Qu      93129 E=     -408.6652547379 steps=  389 RMS= 0.96888E-03 Markov E=    -408.6651985     t=   366045.8
Qu      93130 E=     -395.4776837577 steps=  576 RMS= 0.91872E-03 Markov E=    -408.6652547     t=   366047.7
Qu      93131 E=     -400.4755962597 steps=  534 RMS= 0.97040E-03 Markov E=    -408.6652547     t=   366049.3
Qu      93132 E=     -402.8801172715 steps=  371 RMS= 0.83366E-03 Markov E=    -408.6652547     t=   366050.3
Qu      93133 E=     -408.6652290189 steps=  762 RMS= 0.97663E-03 Markov E=    -408.6652547     t=   366053.0
Qu      93134 E=     -395.5873706488 steps=  580 RMS= 0.93776E-03 Markov E=    -408.6652290     t=   366054.8
Qu      93135 E=     -396.4131899335 steps=  528 RMS= 0.94906E-03 Markov E=    -408.6652290     t=   366056.5
Qu      93136 E=     -400.4756149656 steps=  446 RMS= 0.70621E-03 Markov E=    -408.6652290     t=   366057.8
Qu      93137 E=     -399.9639454772 steps=  397 RMS= 0.87282E-03 Markov E=    -408.6652290     t=   366058.9
Qu      93138 E=     -402.8801135656 steps=  391 RMS= 0.91727E-03 Markov E=    -408.6652290     t=   366059.9
Qu      93139 E=     -402.8801109953 steps=  397 RMS= 0.84781E-03 Markov E=    -408.6652290     t=   366061.0
Qu      93140 E=     -408.6652625367 steps=  472 RMS= 0.84553E-03 Markov E=    -408.6652290     t=   366062.4
Qu      93141 E=     -408.6652467954 steps=  364 RMS= 0.88576E-03 Markov E=    -408.6652625     t=   366063.4
Qu      93142 E=     2961.9400909428 steps=  524 RMS= 0.98417E-03 Markov E=    -408.6652468     t=   366065.0
Qu      93143 E=     -402.9698871170 steps=  521 RMS= 0.96497E-03 Markov E=    -408.6652468     t=   366066.6
Qu      93144 E=     -408.6652495212 steps=  309 RMS= 0.98940E-03 Markov E=    -408.6652468     t=   366067.4
Qu      93145 E=     -409.6231731552 steps=  385 RMS= 0.85793E-03 Markov E=    -408.6652495     t=   366068.5
Qu      93146 E=     -395.8344368558 steps= 1123 RMS= 0.70301E-03 Markov E=    -409.6231732     t=   366072.8
Qu      93147 E=     -409.6231790935 steps=  386 RMS= 0.86212E-03 Markov E=    -409.6231732     t=   366073.8
Qu      93148 E=     -400.7469655788 steps=  741 RMS= 0.95836E-03 Markov E=    -409.6231791     t=   366076.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93149  did not converge
Qu      93149 E=   418576.9092155085 steps= 7720 RMS= 0.31900E-02 Markov E=    -409.6231791     t=   366112.3
Qu      93150 E=     -409.6231778514 steps=  381 RMS= 0.80517E-03 Markov E=    -409.6231791     t=   366113.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      93151 E=     -389.2384675755 steps=  554 RMS= 0.71346E-03 Markov E=    -409.6231779     t=   366115.1
Qu      93152 E=     -409.6231717846 steps=  338 RMS= 0.83464E-03 Markov E=    -409.6231779     t=   366115.9
Qu      93153 E=     -409.6231743619 steps=  350 RMS= 0.88126E-03 Markov E=    -409.6231718     t=   366116.9
Qu      93154 E=     -403.3053848823 steps=  466 RMS= 0.91727E-03 Markov E=    -409.6231744     t=   366118.3
Qu      93155 E=     -405.0237242604 steps=  401 RMS= 0.77255E-03 Markov E=    -409.6231744     t=   366119.4
Qu      93156 E=     -400.7688207341 steps=  760 RMS= 0.97449E-03 Markov E=    -409.6231744     t=   366122.1
Qu      93157 E=     -397.3424639772 steps=  511 RMS= 0.90328E-03 Markov E=    -409.6231744     t=   366123.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93158  did not converge
Qu      93158 E=     -382.2505639937 steps=  994 RMS= 0.78766E-02 Markov E=    -409.6231744     t=   366127.4
Qu      93159 E=     -400.7688376795 steps=  705 RMS= 0.79398E-03 Markov E=    -409.6231744     t=   366129.8
Qu      93160 E=     -400.7687999440 steps=  513 RMS= 0.94082E-03 Markov E=    -409.6231744     t=   366131.4
Qu      93161 E=     -409.7447021999 steps=  416 RMS= 0.88708E-03 Markov E=    -409.6231744     t=   366132.6
Qu      93162 E=     -395.1390387379 steps=  528 RMS= 0.88167E-03 Markov E=    -409.7447022     t=   366134.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93163  did not converge
Qu      93163 E=   407360.6169023633 steps= 6613 RMS= 0.51304E-02 Markov E=    -409.7447022     t=   366164.8
Qu      93164 E=     -409.7447504384 steps=  399 RMS= 0.93793E-03 Markov E=    -409.7447022     t=   366166.0
Qu      93165 E=     -396.8862546262 steps=  730 RMS= 0.95118E-03 Markov E=    -409.7447504     t=   366168.5
Qu      93166 E=     -410.1297075074 steps=  340 RMS= 0.80347E-03 Markov E=    -409.7447504     t=   366169.4
Qu      93167 E=     -410.3505944192 steps=  391 RMS= 0.76301E-03 Markov E=    -410.1297075     t=   366170.5
Qu      93168 E=     -399.5761600485 steps=  735 RMS= 0.93596E-03 Markov E=    -410.3505944     t=   366173.0
Qu      93169 E=     -399.5761717878 steps=  827 RMS= 0.95827E-03 Markov E=    -410.3505944     t=   366176.0
Qu      93170 E=     -406.5865233627 steps=  631 RMS= 0.85292E-03 Markov E=    -410.3505944     t=   366178.1
Qu      93171 E=     -406.5854136825 steps=  439 RMS= 0.99918E-03 Markov E=    -410.3505944     t=   366179.4
Qu      93172 E=     -394.1955869993 steps=  464 RMS= 0.99895E-03 Markov E=    -410.3505944     t=   366180.8
Qu      93173 E=     -401.5990349717 steps=  466 RMS= 0.70240E-03 Markov E=    -410.3505944     t=   366182.1
Qu      93174 E=     -402.5089398898 steps=  590 RMS= 0.79492E-03 Markov E=    -410.3505944     t=   366184.1
Qu      93175 E=     -406.5900297541 steps=  698 RMS= 0.93358E-03 Markov E=    -410.3505944     t=   366186.5
Qu      93176 E=     -410.1297849482 steps=  533 RMS= 0.87166E-03 Markov E=    -410.3505944     t=   366188.1
Qu      93177 E=     -410.1296942749 steps=  367 RMS= 0.79382E-03 Markov E=    -410.1297849     t=   366189.1
Qu      93178 E=     -409.9972743929 steps=  416 RMS= 0.95520E-03 Markov E=    -410.1296943     t=   366190.2
Qu      93179 E=     -389.3903108591 steps=  565 RMS= 0.92449E-03 Markov E=    -409.9972744     t=   366192.0
Qu      93180 E=     -409.9972460903 steps=  334 RMS= 0.95644E-03 Markov E=    -409.9972744     t=   366192.9
Qu      93181 E=     -410.1296879534 steps=  363 RMS= 0.94455E-03 Markov E=    -409.9972461     t=   366193.8
Qu      93182 E=     -405.7904114381 steps=  488 RMS= 0.90833E-03 Markov E=    -410.1296880     t=   366195.3
Qu      93183 E=     -405.7904012256 steps=  772 RMS= 0.96594E-03 Markov E=    -410.1296880     t=   366198.0
Qu      93184 E=     -410.1296753748 steps=  359 RMS= 0.80119E-03 Markov E=    -410.1296880     t=   366199.0
Qu      93185 E=     -405.7902774412 steps=  795 RMS= 0.83634E-03 Markov E=    -410.1296754     t=   366201.9
Qu      93186 E=     -399.4277695407 steps=  717 RMS= 0.85550E-03 Markov E=    -410.1296754     t=   366204.3
Qu      93187 E=     -409.7447300557 steps=  421 RMS= 0.86600E-03 Markov E=    -410.1296754     t=   366205.5
Qu      93188 E=     -410.1296615993 steps=  330 RMS= 0.83173E-03 Markov E=    -410.1296754     t=   366206.4
Qu      93189 E=     -378.0439431235 steps=  553 RMS= 0.83083E-03 Markov E=    -410.1296616     t=   366208.1
Qu      93190 E=     -406.5854204752 steps=  511 RMS= 0.94524E-03 Markov E=    -410.1296616     t=   366209.7
Qu      93191 E=     -396.9811091153 steps=  615 RMS= 0.80786E-03 Markov E=    -410.1296616     t=   366211.7
Qu      93192 E=     -409.9972630261 steps=  345 RMS= 0.98864E-03 Markov E=    -410.1296616     t=   366212.6
Qu      93193 E=     -405.7904013115 steps=  454 RMS= 0.99048E-03 Markov E=    -409.9972630     t=   366213.9
Qu      93194 E=     -394.2435831881 steps=  853 RMS= 0.92533E-03 Markov E=    -409.9972630     t=   366216.9
Qu      93195 E=     -410.1297014310 steps=  505 RMS= 0.69856E-03 Markov E=    -409.9972630     t=   366218.4
Qu      93196 E=     -410.1296836058 steps=  393 RMS= 0.85415E-03 Markov E=    -410.1297014     t=   366219.5
Qu      93197 E=     -396.9600084111 steps=  433 RMS= 0.91290E-03 Markov E=    -410.1296836     t=   366220.7
Qu      93198 E=     -406.5854306312 steps=  634 RMS= 0.92057E-03 Markov E=    -410.1296836     t=   366222.9
Qu      93199 E=     -398.1771797260 steps=  481 RMS= 0.66258E-03 Markov E=    -410.1296836     t=   366224.3
Qu      93200 E=     -406.5865251752 steps=  702 RMS= 0.76601E-03 Markov E=    -410.1296836     t=   366226.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      93201 E=     -410.3505927289 steps=  336 RMS= 0.86771E-03 Markov E=    -410.1296836     t=   366227.7
Qu      93202 E=     -404.1236673844 steps=  432 RMS= 0.69808E-03 Markov E=    -410.3505927     t=   366229.0
Qu      93203 E=     -405.6143023827 steps=  719 RMS= 0.88881E-03 Markov E=    -410.3505927     t=   366231.5
Qu      93204 E=     -394.3134101970 steps=  693 RMS= 0.86820E-03 Markov E=    -410.3505927     t=   366233.8
Qu      93205 E=     -395.5255648457 steps=  636 RMS= 0.97504E-03 Markov E=    -410.3505927     t=   366235.9
Qu      93206 E=     -390.1980421987 steps=  619 RMS= 0.75895E-03 Markov E=    -410.3505927     t=   366237.9
Qu      93207 E=     -410.3506006611 steps=  438 RMS= 0.91040E-03 Markov E=    -410.3505927     t=   366239.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93208  did not converge
Qu      93208 E=   414863.2974229640 steps= 8458 RMS= 0.20920E-02 Markov E=    -410.3506007     t=   366278.7
Qu      93209 E=     -410.1296915041 steps=  386 RMS= 0.83419E-03 Markov E=    -410.3506007     t=   366279.8
Qu      93210 E=     -402.5089412610 steps=  514 RMS= 0.80129E-03 Markov E=    -410.1296915     t=   366281.4
Qu      93211 E=     -398.0554270399 steps=  614 RMS= 0.89853E-03 Markov E=    -410.1296915     t=   366283.5
Qu      93212 E=     -396.9600769145 steps=  530 RMS= 0.95088E-03 Markov E=    -410.1296915     t=   366285.1
Qu      93213 E=     -396.9599689702 steps=  382 RMS= 0.94753E-03 Markov E=    -410.1296915     t=   366286.1
Qu      93214 E=     -398.1771887622 steps=  474 RMS= 0.76553E-03 Markov E=    -410.1296915     t=   366287.5
Qu      93215 E=     -404.4835052822 steps=  477 RMS= 0.92347E-03 Markov E=    -410.1296915     t=   366288.9
Qu      93216 E=     -387.0845765569 steps=  905 RMS= 0.87050E-03 Markov E=    -410.1296915     t=   366292.2
Qu      93217 E=     -394.9195266641 steps=  689 RMS= 0.86439E-03 Markov E=    -410.1296915     t=   366294.6
Qu      93218 E=     -406.5854022994 steps=  514 RMS= 0.98725E-03 Markov E=    -410.1296915     t=   366296.2
Qu      93219 E=     -410.1297040734 steps=  385 RMS= 0.81690E-03 Markov E=    -410.1296915     t=   366297.2
Qu      93220 E=     -390.1836111831 steps=  598 RMS= 0.99302E-03 Markov E=    -410.1297041     t=   366299.2
Qu      93221 E=     -410.1296813719 steps=  306 RMS= 0.77016E-03 Markov E=    -410.1297041     t=   366299.9
Qu      93222 E=     -406.5854305900 steps=  542 RMS= 0.64443E-03 Markov E=    -410.1296814     t=   366301.7
Qu      93223 E=     -409.9972247770 steps=  344 RMS= 0.86803E-03 Markov E=    -410.1296814     t=   366302.6
Qu      93224 E=     -394.3226976481 steps=  689 RMS= 0.96312E-03 Markov E=    -409.9972248     t=   366304.9
Qu      93225 E=     -409.9972730206 steps=  381 RMS= 0.76824E-03 Markov E=    -409.9972248     t=   366305.9
Qu      93226 E=     -406.5889444351 steps=  667 RMS= 0.92340E-03 Markov E=    -409.9972730     t=   366308.2
Qu      93227 E=     -407.0735090538 steps=  492 RMS= 0.86474E-03 Markov E=    -409.9972730     t=   366309.7
Qu      93228 E=     -406.5854161311 steps=  523 RMS= 0.98501E-03 Markov E=    -409.9972730     t=   366311.4
Qu      93229 E=     -406.5854299068 steps=  572 RMS= 0.84613E-03 Markov E=    -409.9972730     t=   366313.2
Qu      93230 E=     -407.2455384060 steps=  403 RMS= 0.91691E-03 Markov E=    -409.9972730     t=   366314.3
Qu      93231 E=     -406.5853891195 steps=  606 RMS= 0.84620E-03 Markov E=    -409.9972730     t=   366316.4
Qu      93232 E=     -390.8345766828 steps=  824 RMS= 0.85642E-03 Markov E=    -409.9972730     t=   366319.3
Qu      93233 E=   161532.5330887999 steps= 6143 RMS= 0.99508E-03 Markov E=    -409.9972730     t=   366347.1
Qu      93234 E=     -406.5854332729 steps=  798 RMS= 0.83331E-03 Markov E=    -409.9972730     t=   366350.0
Qu      93235 E=     -396.8417053101 steps=  457 RMS= 0.95931E-03 Markov E=    -409.9972730     t=   366351.3
Qu      93236 E=     -400.9635705161 steps=  424 RMS= 0.98310E-03 Markov E=    -409.9972730     t=   366352.5
Qu      93237 E=     -410.1296893834 steps=  356 RMS= 0.79077E-03 Markov E=    -409.9972730     t=   366353.5
Qu      93238 E=     -410.6493083508 steps=  647 RMS= 0.91794E-03 Markov E=    -410.1296894     t=   366355.6
Qu      93239 E=     -400.2162423777 steps=  512 RMS= 0.75897E-03 Markov E=    -410.6493084     t=   366357.2
Qu      93240 E=     -410.6492415591 steps=  352 RMS= 0.74256E-03 Markov E=    -410.6493084     t=   366358.2
Qu      93241 E=     -395.3237477701 steps=  716 RMS= 0.88128E-03 Markov E=    -410.6492416     t=   366360.7
Qu      93242 E=     -390.1651424343 steps=  648 RMS= 0.84705E-03 Markov E=    -410.6492416     t=   366362.9
Qu      93243 E=     -405.8486883325 steps=  421 RMS= 0.96918E-03 Markov E=    -410.6492416     t=   366364.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93244  did not converge
Qu      93244 E=   407360.8463099661 steps= 7798 RMS= 0.21219E-02 Markov E=    -410.6492416     t=   366400.0
Qu      93245 E=     -406.4818115561 steps=  434 RMS= 0.99898E-03 Markov E=    -410.6492416     t=   366401.3
Qu      93246 E=     -399.6840939411 steps=  684 RMS= 0.99680E-03 Markov E=    -410.6492416     t=   366403.7
Qu      93247 E=     -410.6492305126 steps=  355 RMS= 0.93707E-03 Markov E=    -410.6492416     t=   366404.6
Qu      93248 E=     -406.4818171247 steps=  522 RMS= 0.76485E-03 Markov E=    -410.6492305     t=   366406.3
Qu      93249 E=     -390.2634825778 steps=  705 RMS= 0.91146E-03 Markov E=    -410.6492305     t=   366408.8
Qu      93250 E=     -410.6492558526 steps=  332 RMS= 0.91557E-03 Markov E=    -410.6492305     t=   366409.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      93251 E=     -410.6492200711 steps=  400 RMS= 0.94472E-03 Markov E=    -410.6492559     t=   366410.7
Qu      93252 E=     -393.4494692181 steps=  766 RMS= 0.93054E-03 Markov E=    -410.6492201     t=   366413.5
Qu      93253 E=     -395.9536242135 steps=  458 RMS= 0.80885E-03 Markov E=    -410.6492201     t=   366414.8
Qu      93254 E=     -400.1122343046 steps=  761 RMS= 0.96401E-03 Markov E=    -410.6492201     t=   366417.4
Qu      93255 E=     -392.9371483085 steps=  934 RMS= 0.78763E-03 Markov E=    -410.6492201     t=   366420.9
Qu      93256 E=     -409.8758195679 steps=  384 RMS= 0.87888E-03 Markov E=    -410.6492201     t=   366421.9
Qu      93257 E=     -398.8296357253 steps=  560 RMS= 0.91042E-03 Markov E=    -409.8758196     t=   366423.7
Qu      93258 E=     -410.6492498459 steps=  418 RMS= 0.98336E-03 Markov E=    -409.8758196     t=   366424.9
Qu      93259 E=     -387.4393400352 steps=  615 RMS= 0.93652E-03 Markov E=    -410.6492498     t=   366427.0
Qu      93260 E=     -400.5307078288 steps=  682 RMS= 0.56173E-03 Markov E=    -410.6492498     t=   366429.3
Qu      93261 E=     -406.4818061481 steps=  462 RMS= 0.86706E-03 Markov E=    -410.6492498     t=   366430.7
Qu      93262 E=     -410.6492396204 steps=  269 RMS= 0.76235E-03 Markov E=    -410.6492498     t=   366431.3
Qu      93263 E=     -410.6492554039 steps=  365 RMS= 0.91110E-03 Markov E=    -410.6492396     t=   366432.3
Qu      93264 E=     -392.8168352614 steps=  385 RMS= 0.78155E-03 Markov E=    -410.6492554     t=   366433.4
Qu      93265 E=     -399.6840960967 steps=  580 RMS= 0.93874E-03 Markov E=    -410.6492554     t=   366435.2
Qu      93266 E=     -405.8525583236 steps=  474 RMS= 0.89529E-03 Markov E=    -410.6492554     t=   366436.6
Qu      93267 E=     -395.8047759258 steps=  807 RMS= 0.99747E-03 Markov E=    -410.6492554     t=   366439.6
Qu      93268 E=     -406.4818186078 steps=  444 RMS= 0.76986E-03 Markov E=    -410.6492554     t=   366440.8
Qu      93269 E=     -398.8473680868 steps=  454 RMS= 0.95840E-03 Markov E=    -406.4818186     t=   366442.2
Qu      93270 E=     -388.2849349912 steps=  743 RMS= 0.72615E-03 Markov E=    -406.4818186     t=   366444.8
Qu      93271 E=     -403.7335565447 steps=  387 RMS= 0.99074E-03 Markov E=    -406.4818186     t=   366445.9
Qu      93272 E=     -406.4831304144 steps=  478 RMS= 0.92403E-03 Markov E=    -406.4818186     t=   366447.4
Qu      93273 E=     -399.4524265789 steps=  499 RMS= 0.99609E-03 Markov E=    -406.4831304     t=   366448.9
Qu      93274 E=     -410.6492504263 steps=  480 RMS= 0.93603E-03 Markov E=    -406.4831304     t=   366450.3
Qu      93275 E=     -410.6493053944 steps=  575 RMS= 0.95721E-03 Markov E=    -410.6492504     t=   366452.2
Qu      93276 E=     -410.6493132705 steps=  494 RMS= 0.97407E-03 Markov E=    -410.6493054     t=   366453.7
Qu      93277 E=     -405.7562628913 steps=  541 RMS= 0.87347E-03 Markov E=    -410.6493133     t=   366455.4
Qu      93278 E=     -405.8487046315 steps=  503 RMS= 0.99284E-03 Markov E=    -410.6493133     t=   366456.9
Qu      93279 E=     -409.8758219460 steps=  372 RMS= 0.91299E-03 Markov E=    -410.6493133     t=   366457.9
Qu      93280 E=     -386.8259856057 steps= 1151 RMS= 0.90282E-03 Markov E=    -409.8758219     t=   366462.4
Qu      93281 E=     -409.8757780016 steps=  350 RMS= 0.93010E-03 Markov E=    -409.8758219     t=   366463.3
Qu      93282 E=     -406.4818070637 steps=  491 RMS= 0.92984E-03 Markov E=    -409.8757780     t=   366464.8
Qu      93283 E=     -395.1807883995 steps=  636 RMS= 0.77120E-03 Markov E=    -406.4818071     t=   366466.9
Qu      93284 E=     -406.4817932689 steps=  485 RMS= 0.85787E-03 Markov E=    -406.4818071     t=   366468.4
Qu      93285 E=     -406.4888023337 steps=  708 RMS= 0.99624E-03 Markov E=    -406.4817933     t=   366470.8
Qu      93286 E=     -406.4817962894 steps=  427 RMS= 0.99263E-03 Markov E=    -406.4888023     t=   366472.0
Qu      93287 E=     -406.4818031946 steps=  393 RMS= 0.88840E-03 Markov E=    -406.4817963     t=   366473.1
Qu      93288 E=     -406.4817996427 steps=  357 RMS= 0.88527E-03 Markov E=    -406.4818032     t=   366474.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93289  did not converge
Qu      93289 E=   407364.8671901118 steps= 4224 RMS= 0.20983E-02 Markov E=    -406.4817996     t=   366493.6
Qu      93290 E=     -385.6956886489 steps=  821 RMS= 0.92129E-03 Markov E=    -406.4817996     t=   366496.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93291  did not converge
Qu      93291 E=   557870.2749483283 steps= 7036 RMS= 0.25769E-02 Markov E=    -406.4817996     t=   366529.1
Qu      93292 E=     -406.4818221845 steps=  627 RMS= 0.95038E-03 Markov E=    -406.4817996     t=   366531.3
Qu      93293 E=     -398.8473731325 steps=  505 RMS= 0.92854E-03 Markov E=    -406.4818222     t=   366532.8
Qu      93294 E=     -406.4818252597 steps=  783 RMS= 0.87827E-03 Markov E=    -406.4818222     t=   366535.7
Qu      93295 E=     -406.4818188203 steps=  481 RMS= 0.79967E-03 Markov E=    -406.4818253     t=   366537.1
Qu      93296 E=     -406.4818097561 steps=  472 RMS= 0.97356E-03 Markov E=    -406.4818188     t=   366538.5
Qu      93297 E=     2976.0716049014 steps=  655 RMS= 0.99795E-03 Markov E=    -406.4818098     t=   366540.7
Qu      93298 E=     -409.9060203138 steps=  849 RMS= 0.61729E-03 Markov E=    -406.4818098     t=   366543.9
Qu      93299 E=     -390.3777295226 steps=  663 RMS= 0.93504E-03 Markov E=    -409.9060203     t=   366546.1
Qu      93300 E=     -388.9183948560 steps= 1136 RMS= 0.65242E-03 Markov E=    -409.9060203     t=   366550.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      93301 E=     -405.7486515947 steps=  473 RMS= 0.90528E-03 Markov E=    -409.9060203     t=   366552.0
Qu      93302 E=     -409.9060060915 steps=  506 RMS= 0.98420E-03 Markov E=    -409.9060203     t=   366553.6
Qu      93303 E=     -409.9060044382 steps=  409 RMS= 0.96281E-03 Markov E=    -409.9060061     t=   366554.7
Qu      93304 E=     -390.5408747414 steps=  961 RMS= 0.86338E-03 Markov E=    -409.9060044     t=   366558.3
Qu      93305 E=     -383.6039302314 steps=  497 RMS= 0.96260E-03 Markov E=    -409.9060044     t=   366559.7
Qu      93306 E=     -409.9059333931 steps=  319 RMS= 0.94065E-03 Markov E=    -409.9060044     t=   366560.6
Qu      93307 E=     -409.9059801359 steps=  390 RMS= 0.99960E-03 Markov E=    -409.9059334     t=   366561.6
Qu      93308 E=     -405.4360676257 steps=  783 RMS= 0.89903E-03 Markov E=    -409.9059801     t=   366564.4
Qu      93309 E=     -409.9060085962 steps=  429 RMS= 0.85032E-03 Markov E=    -409.9059801     t=   366565.6
Qu      93310 E=     -404.5608538354 steps=  506 RMS= 0.97413E-03 Markov E=    -409.9060086     t=   366567.2
Qu      93311 E=     -405.7486604988 steps=  457 RMS= 0.63933E-03 Markov E=    -409.9060086     t=   366568.6
Qu      93312 E=     -409.9059972785 steps=  372 RMS= 0.93268E-03 Markov E=    -409.9060086     t=   366569.6
Qu      93313 E=     -393.7432677720 steps=  346 RMS= 0.93927E-03 Markov E=    -409.9059973     t=   366570.4
Qu      93314 E=     -409.9059861655 steps=  425 RMS= 0.99832E-03 Markov E=    -409.9059973     t=   366571.7
Qu      93315 E=     -409.9060188924 steps=  461 RMS= 0.54852E-03 Markov E=    -409.9059862     t=   366573.0
Qu      93316 E=     -407.7790835678 steps=  466 RMS= 0.96612E-03 Markov E=    -409.9060189     t=   366574.4
Qu      93317 E=     -399.9871825705 steps=  452 RMS= 0.91140E-03 Markov E=    -407.7790836     t=   366575.7
Qu      93318 E=     -404.4063972022 steps=  677 RMS= 0.90847E-03 Markov E=    -407.7790836     t=   366578.0
Qu      93319 E=     -406.3342990710 steps=  479 RMS= 0.68341E-03 Markov E=    -404.4063972     t=   366579.4
Qu      93320 E=   147630.8360185593 steps= 3565 RMS= 0.95535E-03 Markov E=    -406.3342991     t=   366595.4
Qu      93321 E=     -406.3342790963 steps=  333 RMS= 0.97864E-03 Markov E=    -406.3342991     t=   366596.3
Qu      93322 E=     -388.4456715465 steps=  758 RMS= 0.97976E-03 Markov E=    -406.3342791     t=   366599.0
Qu      93323 E=     -396.0502329929 steps=  608 RMS= 0.93025E-03 Markov E=    -406.3342791     t=   366601.1
Qu      93324 E=     -404.5607931556 steps=  486 RMS= 0.89479E-03 Markov E=    -406.3342791     t=   366602.5
Qu      93325 E=     -395.0702744363 steps=  295 RMS= 0.88049E-03 Markov E=    -406.3342791     t=   366603.3
Qu      93326 E=     -384.6978472425 steps=  718 RMS= 0.93590E-03 Markov E=    -406.3342791     t=   366605.8
Qu      93327 E=     -396.9816712905 steps=  435 RMS= 0.95376E-03 Markov E=    -406.3342791     t=   366607.0
Qu      93328 E=     -397.7555284268 steps=  512 RMS= 0.85609E-03 Markov E=    -406.3342791     t=   366608.6
Qu      93329 E=     -398.0382185381 steps=  626 RMS= 0.81472E-03 Markov E=    -406.3342791     t=   366610.7
Qu      93330 E=     -390.5263984977 steps=  534 RMS= 0.83263E-03 Markov E=    -406.3342791     t=   366612.4
Qu      93331 E=     -399.3950403443 steps=  434 RMS= 0.98499E-03 Markov E=    -406.3342791     t=   366613.6
Qu      93332 E=     -406.3342778270 steps=  398 RMS= 0.93798E-03 Markov E=    -406.3342791     t=   366614.7
Qu      93333 E=     -395.1100547960 steps=  852 RMS= 0.93532E-03 Markov E=    -406.3342778     t=   366617.9
Qu      93334 E=     -396.9816749779 steps=  449 RMS= 0.93556E-03 Markov E=    -406.3342778     t=   366619.2
Qu      93335 E=     -391.7583840160 steps=  712 RMS= 0.67104E-03 Markov E=    -406.3342778     t=   366621.6
Qu      93336 E=     -398.0381830340 steps=  457 RMS= 0.93379E-03 Markov E=    -406.3342778     t=   366623.0
Qu      93337 E=     -406.3342857192 steps=  318 RMS= 0.94179E-03 Markov E=    -406.3342778     t=   366623.8
Qu      93338 E=     -398.0381996772 steps=  668 RMS= 0.92866E-03 Markov E=    -406.3342857     t=   366626.1
Qu      93339 E=     -393.6202716862 steps=  518 RMS= 0.99618E-03 Markov E=    -406.3342857     t=   366627.7
Qu      93340 E=     -389.1034496231 steps=  804 RMS= 0.83328E-03 Markov E=    -406.3342857     t=   366630.6
Qu      93341 E=     -406.3342731693 steps=  305 RMS= 0.87578E-03 Markov E=    -406.3342857     t=   366631.3
Qu      93342 E=     4104.4054948379 steps=  610 RMS= 0.88127E-03 Markov E=    -406.3342732     t=   366633.3
Qu      93343 E=     -403.4818374113 steps=  661 RMS= 0.84329E-03 Markov E=    -406.3342732     t=   366635.6
Qu      93344 E=     -398.0381979918 steps=  415 RMS= 0.84404E-03 Markov E=    -406.3342732     t=   366636.7
Qu      93345 E=     2970.2400214199 steps=  837 RMS= 0.94823E-03 Markov E=    -406.3342732     t=   366639.8
Qu      93346 E=     -391.5242679852 steps=  717 RMS= 0.91175E-03 Markov E=    -406.3342732     t=   366642.3
Qu      93347 E=     -384.2399083013 steps=  707 RMS= 0.77795E-03 Markov E=    -406.3342732     t=   366644.7
Qu      93348 E=     -398.0381786240 steps=  364 RMS= 0.93197E-03 Markov E=    -406.3342732     t=   366645.7
Qu      93349 E=     -399.2226248380 steps=  462 RMS= 0.92162E-03 Markov E=    -406.3342732     t=   366647.0
Qu      93350 E=     -393.2200782058 steps=  386 RMS= 0.95170E-03 Markov E=    -406.3342732     t=   366648.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      93351 E=     -406.3342740791 steps=  399 RMS= 0.90639E-03 Markov E=    -406.3342732     t=   366649.2
Qu      93352 E=     -403.4818511058 steps=  699 RMS= 0.96160E-03 Markov E=    -406.3342741     t=   366651.6
Qu      93353 E=     -403.4818479347 steps=  438 RMS= 0.99054E-03 Markov E=    -403.4818511     t=   366652.9
Qu      93354 E=     -394.9458023645 steps=  888 RMS= 0.94717E-03 Markov E=    -403.4818479     t=   366656.1
Qu      93355 E=     -392.3322086474 steps=  505 RMS= 0.81630E-03 Markov E=    -403.4818479     t=   366657.7
Qu      93356 E=     -394.9166554244 steps=  458 RMS= 0.92381E-03 Markov E=    -403.4818479     t=   366659.0
Qu      93357 E=     -403.4818250931 steps=  326 RMS= 0.86116E-03 Markov E=    -403.4818479     t=   366659.9
Qu      93358 E=     -403.4818575018 steps=  574 RMS= 0.76938E-03 Markov E=    -403.4818251     t=   366661.7
Qu      93359 E=     -392.3628257956 steps=  518 RMS= 0.91395E-03 Markov E=    -403.4818575     t=   366663.3
Qu      93360 E=     -403.4818542580 steps=  365 RMS= 0.95834E-03 Markov E=    -403.4818575     t=   366664.3
Qu      93361 E=     -403.4818548545 steps=  630 RMS= 0.90699E-03 Markov E=    -403.4818543     t=   366666.3
Qu      93362 E=     -403.4818387304 steps=  375 RMS= 0.98718E-03 Markov E=    -403.4818549     t=   366667.4
Qu      93363 E=     -398.6181581394 steps=  380 RMS= 0.76915E-03 Markov E=    -403.4818387     t=   366668.4
Qu      93364 E=     -403.4818420510 steps=  583 RMS= 0.98179E-03 Markov E=    -403.4818387     t=   366670.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93365  did not converge
Qu      93365 E=     -383.1530444395 steps=  989 RMS=  1.8909     Markov E=    -403.4818421     t=   366673.7
Qu      93366 E=     -390.6469518532 steps=  712 RMS= 0.97797E-03 Markov E=    -403.4818421     t=   366676.1
Qu      93367 E=     -395.6214910871 steps=  555 RMS= 0.68120E-03 Markov E=    -403.4818421     t=   366677.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93368  did not converge
Qu      93368 E=   407367.7911855279 steps= 7726 RMS= 0.13693E-01 Markov E=    -403.4818421     t=   366713.3
Qu      93369 E=     -392.0473382985 steps=  526 RMS= 0.95912E-03 Markov E=    -403.4818421     t=   366714.9
Qu      93370 E=     -394.9166369557 steps=  519 RMS= 0.92012E-03 Markov E=    -403.4818421     t=   366716.5
Qu      93371 E=     -403.4818431166 steps=  460 RMS= 0.89721E-03 Markov E=    -403.4818421     t=   366717.8
Qu      93372 E=     -396.2069146306 steps=  471 RMS= 0.84377E-03 Markov E=    -403.4818431     t=   366719.2
Qu      93373 E=     2099.4904390253 steps=  627 RMS= 0.96549E-03 Markov E=    -403.4818431     t=   366721.3
Qu      93374 E=     -403.4818692645 steps=  641 RMS= 0.93878E-03 Markov E=    -403.4818431     t=   366723.5
Qu      93375 E=     -403.4818575821 steps=  348 RMS= 0.86186E-03 Markov E=    -403.4818693     t=   366724.4
Qu      93376 E=     -396.7249061444 steps=  595 RMS= 0.71889E-03 Markov E=    -403.4818576     t=   366726.4
Qu      93377 E=     -407.5309745100 steps=  308 RMS= 0.84208E-03 Markov E=    -403.4818576     t=   366727.1
Qu      93378 E=     -397.7668010843 steps=  715 RMS= 0.98098E-03 Markov E=    -407.5309745     t=   366729.6
Qu      93379 E=     -389.1478254520 steps=  449 RMS= 0.89177E-03 Markov E=    -407.5309745     t=   366730.9
Qu      93380 E=     3306.8965159222 steps=  831 RMS= 0.70779E-03 Markov E=    -407.5309745     t=   366733.9
Qu      93381 E=     -400.3935721669 steps=  495 RMS= 0.87930E-03 Markov E=    -407.5309745     t=   366735.4
Qu      93382 E=     -389.9171679063 steps=  470 RMS= 0.89453E-03 Markov E=    -407.5309745     t=   366736.8
Qu      93383 E=     -399.9872048565 steps=  596 RMS= 0.67342E-03 Markov E=    -407.5309745     t=   366738.8
Qu      93384 E=     -407.7790725493 steps=  368 RMS= 0.99392E-03 Markov E=    -407.5309745     t=   366739.7
Qu      93385 E=     -399.9872039207 steps=  504 RMS= 0.93065E-03 Markov E=    -407.7790725     t=   366741.3
Qu      93386 E=     -399.9871765628 steps=  631 RMS= 0.99973E-03 Markov E=    -407.7790725     t=   366743.4
Qu      93387 E=     -392.3883410578 steps=  736 RMS= 0.90885E-03 Markov E=    -407.7790725     t=   366745.9
Qu      93388 E=     -397.0293926847 steps=  463 RMS= 0.88342E-03 Markov E=    -407.7790725     t=   366747.2
Qu      93389 E=     -407.7790685909 steps=  379 RMS= 0.82872E-03 Markov E=    -407.7790725     t=   366748.3
Qu      93390 E=     -398.5791425874 steps=  398 RMS= 0.74154E-03 Markov E=    -407.7790686     t=   366749.4
Qu      93391 E=     -393.6632101467 steps= 1304 RMS= 0.93711E-03 Markov E=    -407.7790686     t=   366754.4
Qu      93392 E=     -399.9871761276 steps=  699 RMS= 0.95343E-03 Markov E=    -407.7790686     t=   366756.7
Qu      93393 E=     -399.9871944339 steps=  450 RMS= 0.84156E-03 Markov E=    -407.7790686     t=   366758.0
Qu      93394 E=     -404.4497407868 steps=  707 RMS= 0.99143E-03 Markov E=    -407.7790686     t=   366760.5
Qu      93395 E=     -407.7790820311 steps=  391 RMS= 0.99234E-03 Markov E=    -407.7790686     t=   366761.6
Qu      93396 E=     -408.1895769856 steps=  396 RMS= 0.90533E-03 Markov E=    -407.7790820     t=   366762.7
Qu      93397 E=     -390.5053298372 steps=  686 RMS= 0.70589E-03 Markov E=    -408.1895770     t=   366765.0
Qu      93398 E=     -400.3935430290 steps=  499 RMS= 0.74277E-03 Markov E=    -408.1895770     t=   366766.5
Qu      93399 E=     -401.1204006770 steps=  633 RMS= 0.90114E-03 Markov E=    -408.1895770     t=   366768.6
Qu      93400 E=     -398.9597671339 steps=  379 RMS= 0.82599E-03 Markov E=    -408.1895770     t=   366769.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      93401 E=     -399.8385486525 steps=  503 RMS= 0.92248E-03 Markov E=    -408.1895770     t=   366771.2
Qu      93402 E=     -388.1408671662 steps=  543 RMS= 0.85583E-03 Markov E=    -408.1895770     t=   366772.8
Qu      93403 E=     -401.7725485871 steps=  645 RMS= 0.99442E-03 Markov E=    -408.1895770     t=   366775.0
Qu      93404 E=     -408.1895795930 steps=  409 RMS= 0.87809E-03 Markov E=    -408.1895770     t=   366776.1
Qu      93405 E=     2965.0516285025 steps=  466 RMS= 0.86153E-03 Markov E=    -408.1895796     t=   366777.5
Qu      93406 E=     -408.1895474062 steps=  340 RMS= 0.94756E-03 Markov E=    -408.1895796     t=   366778.4
Qu      93407 E=     -399.8385687628 steps=  415 RMS= 0.72260E-03 Markov E=    -408.1895474     t=   366779.5
Qu      93408 E=     -390.0397857816 steps=  679 RMS= 0.94069E-03 Markov E=    -408.1895474     t=   366781.8
Qu      93409 E=     -390.6524234489 steps=  511 RMS= 0.94538E-03 Markov E=    -408.1895474     t=   366783.3
Qu      93410 E=     -398.3264998811 steps=  498 RMS= 0.89248E-03 Markov E=    -408.1895474     t=   366784.8
Qu      93411 E=     -408.1895286328 steps=  298 RMS= 0.89834E-03 Markov E=    -408.1895474     t=   366785.6
Qu      93412 E=     -391.9523147934 steps=  701 RMS= 0.90997E-03 Markov E=    -408.1895286     t=   366787.9
Qu      93413 E=   148935.4425597102 steps= 3163 RMS= 0.87481E-03 Markov E=    -408.1895286     t=   366802.0
Qu      93414 E=     -398.9598033070 steps=  397 RMS= 0.76459E-03 Markov E=    -408.1895286     t=   366803.1
Qu      93415 E=     -385.5409932046 steps=  961 RMS= 0.78714E-03 Markov E=    -408.1895286     t=   366806.7
Qu      93416 E=     -392.6405866083 steps=  729 RMS= 0.94561E-03 Markov E=    -408.1895286     t=   366809.1
Qu      93417 E=     -398.7156204424 steps=  651 RMS= 0.95135E-03 Markov E=    -408.1895286     t=   366811.3
Qu      93418 E=     -398.9598007578 steps=  460 RMS= 0.95123E-03 Markov E=    -408.1895286     t=   366812.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93419  did not converge
Qu      93419 E=   558249.1859612718 steps= 6944 RMS= 0.78027E-02 Markov E=    -408.1895286     t=   366844.4
Qu      93420 E=     -394.4240116233 steps=  492 RMS= 0.61227E-03 Markov E=    -408.1895286     t=   366845.9
Qu      93421 E=     -396.9703389883 steps=  951 RMS= 0.80903E-03 Markov E=    -408.1895286     t=   366849.4
Qu      93422 E=     -398.8917294394 steps=  501 RMS= 0.98712E-03 Markov E=    -408.1895286     t=   366850.9
Qu      93423 E=     -396.2488616279 steps=  419 RMS= 0.79754E-03 Markov E=    -408.1895286     t=   366852.0
Qu      93424 E=     -409.8758203818 steps=  415 RMS= 0.90603E-03 Markov E=    -408.1895286     t=   366853.2
Qu      93425 E=     -386.3573563965 steps=  499 RMS= 0.99539E-03 Markov E=    -409.8758204     t=   366854.7
Qu      93426 E=     -406.4836139577 steps=  665 RMS= 0.94471E-03 Markov E=    -409.8758204     t=   366856.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93427  did not converge
Qu      93427 E=   563061.2016933532 steps= 6676 RMS= 0.79932E-02 Markov E=    -409.8758204     t=   366888.0
Qu      93428 E=     -399.0749962262 steps=  462 RMS= 0.88811E-03 Markov E=    -409.8758204     t=   366889.4
Qu      93429 E=     -392.5579595574 steps=  846 RMS= 0.80258E-03 Markov E=    -409.8758204     t=   366892.3
Qu      93430 E=     -406.4817578113 steps=  677 RMS= 0.94520E-03 Markov E=    -409.8758204     t=   366894.6
Qu      93431 E=     -382.0380416410 steps=  541 RMS= 0.83330E-03 Markov E=    -409.8758204     t=   366896.3
Qu      93432 E=     -390.8737056842 steps=  454 RMS= 0.87003E-03 Markov E=    -409.8758204     t=   366897.6
Qu      93433 E=     -405.4114070206 steps=  576 RMS= 0.86290E-03 Markov E=    -409.8758204     t=   366899.4
Qu      93434 E=     -398.8296354028 steps=  522 RMS= 0.96187E-03 Markov E=    -409.8758204     t=   366901.1
Qu      93435 E=     -401.5990161577 steps=  448 RMS= 0.98392E-03 Markov E=    -409.8758204     t=   366902.4
Qu      93436 E=     -395.7503475749 steps=  512 RMS= 0.93615E-03 Markov E=    -409.8758204     t=   366903.9
Qu      93437 E=     -409.8758047806 steps=  372 RMS= 0.84450E-03 Markov E=    -409.8758204     t=   366904.9
Qu      93438 E=     -395.1269452772 steps=  805 RMS= 0.96654E-03 Markov E=    -409.8758048     t=   366907.8
Qu      93439 E=     -410.6492545879 steps=  416 RMS= 0.94536E-03 Markov E=    -409.8758048     t=   366908.9
Qu      93440 E=     -410.6492529025 steps=  371 RMS= 0.98787E-03 Markov E=    -410.6492546     t=   366909.9
Qu      93441 E=     -410.6492515527 steps=  345 RMS= 0.87011E-03 Markov E=    -410.6492529     t=   366910.9
Qu      93442 E=     -410.6492655144 steps=  467 RMS= 0.77950E-03 Markov E=    -410.6492516     t=   366912.2
Qu      93443 E=     -410.6492505346 steps=  426 RMS= 0.90265E-03 Markov E=    -410.6492655     t=   366913.5
Qu      93444 E=     -409.8758067910 steps=  383 RMS= 0.97867E-03 Markov E=    -410.6492505     t=   366914.5
Qu      93445 E=     -410.6492721845 steps=  789 RMS= 0.74542E-03 Markov E=    -410.6492505     t=   366917.4
Qu      93446 E=     -395.0756072873 steps=  758 RMS= 0.70718E-03 Markov E=    -410.6492722     t=   366920.1
Qu      93447 E=     -398.0009034153 steps=  401 RMS= 0.95099E-03 Markov E=    -410.6492722     t=   366921.2
Qu      93448 E=     -406.4818140847 steps=  641 RMS= 0.83500E-03 Markov E=    -410.6492722     t=   366923.4
Qu      93449 E=     -405.8486969890 steps=  445 RMS= 0.98858E-03 Markov E=    -410.6492722     t=   366924.7
Qu      93450 E=     -410.6492549339 steps=  333 RMS= 0.80816E-03 Markov E=    -410.6492722     t=   366925.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      93451 E=     -391.0405798784 steps=  502 RMS= 0.94410E-03 Markov E=    -410.6492549     t=   366927.1
Qu      93452 E=     -395.1512880354 steps=  619 RMS= 0.99501E-03 Markov E=    -410.6492549     t=   366929.1
Qu      93453 E=     -406.4818278675 steps=  472 RMS= 0.65703E-03 Markov E=    -410.6492549     t=   366930.5
Qu      93454 E=     -406.4818064801 steps=  477 RMS= 0.75542E-03 Markov E=    -406.4818279     t=   366931.9
Qu      93455 E=     -404.5608450304 steps=  494 RMS= 0.98187E-03 Markov E=    -406.4818065     t=   366933.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93456  did not converge
Qu      93456 E=   557865.6881672470 steps= 5399 RMS= 0.98951E-02 Markov E=    -406.4818065     t=   366958.0
Qu      93457 E=     -405.7681410381 steps=  740 RMS= 0.91068E-03 Markov E=    -406.4818065     t=   366960.6
Qu      93458 E=     -405.8486870125 steps=  394 RMS= 0.88327E-03 Markov E=    -405.7681410     t=   366961.7
Qu      93459 E=     -405.8555209572 steps=  598 RMS= 0.96122E-03 Markov E=    -405.8486870     t=   366963.7
Qu      93460 E=     -405.8487080606 steps=  344 RMS= 0.96448E-03 Markov E=    -405.8555210     t=   366964.6
Qu      93461 E=     -405.8486688835 steps=  321 RMS= 0.98578E-03 Markov E=    -405.8487081     t=   366965.4
Qu      93462 E=     -406.2852632245 steps=  446 RMS= 0.72028E-03 Markov E=    -405.8486689     t=   366966.7
Qu      93463 E=     -395.9820400768 steps=  482 RMS= 0.88336E-03 Markov E=    -406.2852632     t=   366968.1
Qu      93464 E=     -400.9698550608 steps=  435 RMS= 0.93611E-03 Markov E=    -406.2852632     t=   366969.4
Qu      93465 E=     -395.9820471502 steps=  591 RMS= 0.78231E-03 Markov E=    -406.2852632     t=   366971.3
Qu      93466 E=     -406.2852848608 steps=  383 RMS= 0.97171E-03 Markov E=    -406.2852632     t=   366972.3
Qu      93467 E=     -406.2309833431 steps=  556 RMS= 0.77280E-03 Markov E=    -406.2852849     t=   366974.1
Qu      93468 E=     -406.2852683545 steps=  415 RMS= 0.96656E-03 Markov E=    -406.2309833     t=   366975.2
Qu      93469 E=     -406.2852187854 steps=  254 RMS= 0.99259E-03 Markov E=    -406.2852684     t=   366975.8
Qu      93470 E=     -410.3204741118 steps=  504 RMS= 0.82725E-03 Markov E=    -406.2852188     t=   366977.4
Qu      93471 E=     -406.2852834982 steps=  440 RMS= 0.86787E-03 Markov E=    -410.3204741     t=   366978.6
Qu      93472 E=     -393.7961485574 steps=  527 RMS= 0.95717E-03 Markov E=    -410.3204741     t=   366980.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93473  did not converge
Qu      93473 E=   418576.9904184015 steps= 5304 RMS= 0.48967E-02 Markov E=    -410.3204741     t=   367004.5
Qu      93474 E=     -403.3524460100 steps=  482 RMS= 0.93967E-03 Markov E=    -410.3204741     t=   367006.0
Qu      93475 E=     -405.4206019073 steps=  388 RMS= 0.95902E-03 Markov E=    -410.3204741     t=   367007.1
Qu      93476 E=     -410.4698345817 steps=  334 RMS= 0.98480E-03 Markov E=    -410.3204741     t=   367007.9
Qu      93477 E=     -406.2841450832 steps=  507 RMS= 0.97798E-03 Markov E=    -410.4698346     t=   367009.5
Qu      93478 E=     -395.1156726307 steps=  488 RMS= 0.76858E-03 Markov E=    -410.4698346     t=   367011.0
Qu      93479 E=     -395.4844802908 steps=  812 RMS= 0.65830E-03 Markov E=    -410.4698346     t=   367013.9
Qu      93480 E=     -389.7367820058 steps=  755 RMS= 0.99577E-03 Markov E=    -410.4698346     t=   367016.6
Qu      93481 E=     -402.0134348649 steps=  638 RMS= 0.87350E-03 Markov E=    -410.4698346     t=   367018.7
Qu      93482 E=     -405.7931848316 steps=  465 RMS= 0.96629E-03 Markov E=    -410.4698346     t=   367020.1
Qu      93483 E=     3306.8352523057 steps=  519 RMS= 0.98028E-03 Markov E=    -405.7931848     t=   367021.7
Qu      93484 E=     -390.8767787864 steps=  520 RMS= 0.95476E-03 Markov E=    -405.7931848     t=   367023.4
Qu      93485 E=     -405.4906249792 steps=  808 RMS= 0.70257E-03 Markov E=    -405.7931848     t=   367026.2
Qu      93486 E=     -405.8034659122 steps=  627 RMS= 0.81364E-03 Markov E=    -405.4906250     t=   367028.3
Qu      93487 E=     -405.8034495714 steps=  476 RMS= 0.99999E-03 Markov E=    -405.8034659     t=   367029.8
Qu      93488 E=     -399.1888719591 steps=  406 RMS= 0.93341E-03 Markov E=    -405.8034496     t=   367030.9
Qu      93489 E=     -405.0694772341 steps=  776 RMS= 0.87840E-03 Markov E=    -405.8034496     t=   367033.7
Qu      93490 E=     -409.2950464332 steps=  361 RMS= 0.84185E-03 Markov E=    -405.0694772     t=   367034.6
Qu      93491 E=     -409.2949894840 steps=  287 RMS= 0.99457E-03 Markov E=    -409.2950464     t=   367035.4
Qu      93492 E=     -405.0684076072 steps=  483 RMS= 0.91290E-03 Markov E=    -409.2949895     t=   367036.8
Qu      93493 E=     -395.6554176327 steps=  540 RMS= 0.90170E-03 Markov E=    -405.0684076     t=   367038.5
Qu      93494 E=     -409.2950248185 steps=  375 RMS= 0.90840E-03 Markov E=    -405.0684076     t=   367039.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93495  did not converge
Qu      93495 E=   557869.4245969055 steps= 4803 RMS= 0.97146E-02 Markov E=    -409.2950248     t=   367061.4
Qu      93496 E=     -405.4417177523 steps=  727 RMS= 0.76861E-03 Markov E=    -409.2950248     t=   367063.9
Qu      93497 E=     -409.2950364933 steps=  324 RMS= 0.82907E-03 Markov E=    -409.2950248     t=   367064.8
Qu      93498 E=     -395.9454796884 steps=  655 RMS= 0.88481E-03 Markov E=    -409.2950365     t=   367067.0
Qu      93499 E=     -405.0684079638 steps=  679 RMS= 0.92555E-03 Markov E=    -409.2950365     t=   367069.3
Qu      93500 E=     2970.3005091427 steps=  544 RMS= 0.98601E-03 Markov E=    -409.2950365     t=   367071.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      93501 E=     -405.0684097547 steps=  474 RMS= 0.97467E-03 Markov E=    -409.2950365     t=   367072.5
Qu      93502 E=     -409.2950282228 steps=  309 RMS= 0.75611E-03 Markov E=    -409.2950365     t=   367073.3
Qu      93503 E=     -405.0684070764 steps=  493 RMS= 0.74062E-03 Markov E=    -409.2950282     t=   367074.8
Qu      93504 E=     -409.2950382796 steps=  398 RMS= 0.94336E-03 Markov E=    -409.2950282     t=   367075.9
Qu      93505 E=     -409.6734298519 steps=  519 RMS= 0.82004E-03 Markov E=    -409.2950383     t=   367077.6
Qu      93506 E=     -396.0718071138 steps=  593 RMS= 0.98840E-03 Markov E=    -409.6734299     t=   367079.5
Qu      93507 E=     -409.6734330254 steps=  484 RMS= 0.86906E-03 Markov E=    -409.6734299     t=   367081.0
Qu      93508 E=     -405.4404777359 steps=  479 RMS= 0.90693E-03 Markov E=    -409.6734330     t=   367082.4
Qu      93509 E=     -405.4404302475 steps=  507 RMS= 0.97975E-03 Markov E=    -409.6734330     t=   367084.0
Qu      93510 E=     -405.4404199573 steps=  566 RMS= 0.98495E-03 Markov E=    -409.6734330     t=   367085.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93511  did not converge
Qu      93511 E=   557865.2980390139 steps= 4561 RMS= 0.77085E-02 Markov E=    -409.6734330     t=   367107.5
Qu      93512 E=     -409.6734211979 steps=  557 RMS= 0.96938E-03 Markov E=    -409.6734330     t=   367109.3
Qu      93513 E=     -394.8850721633 steps=  483 RMS= 0.98119E-03 Markov E=    -409.6734212     t=   367110.8
Qu      93514 E=     -409.5797025609 steps=  329 RMS= 0.97596E-03 Markov E=    -409.6734212     t=   367111.6
Qu      93515 E=     -398.5146702195 steps=  522 RMS= 0.92408E-03 Markov E=    -409.5797026     t=   367113.3
Qu      93516 E=     2086.9633096223 steps=  578 RMS= 0.93057E-03 Markov E=    -409.5797026     t=   367115.1
Qu      93517 E=     -405.4206150358 steps=  421 RMS= 0.74631E-03 Markov E=    -409.5797026     t=   367116.3
Qu      93518 E=     -405.4404652723 steps=  605 RMS= 0.98851E-03 Markov E=    -409.5797026     t=   367118.4
Qu      93519 E=     -383.1853274879 steps=  755 RMS= 0.76219E-03 Markov E=    -409.5797026     t=   367121.1
Qu      93520 E=     -405.4206068925 steps=  490 RMS= 0.98465E-03 Markov E=    -409.5797026     t=   367122.6
Qu      93521 E=     -409.5797315558 steps=  445 RMS= 0.69288E-03 Markov E=    -409.5797026     t=   367123.9
Qu      93522 E=     -397.2623394522 steps=  320 RMS= 0.82034E-03 Markov E=    -409.5797316     t=   367124.7
Qu      93523 E=     -394.3619581809 steps=  597 RMS= 0.92437E-03 Markov E=    -409.5797316     t=   367126.6
Qu      93524 E=     2929.2362848295 steps=  803 RMS= 0.90297E-03 Markov E=    -409.5797316     t=   367129.5
Qu      93525 E=     -397.2623188223 steps=  391 RMS= 0.96271E-03 Markov E=    -409.5797316     t=   367130.6
Qu      93526 E=     -405.4206122306 steps=  522 RMS= 0.88076E-03 Markov E=    -409.5797316     t=   367132.2
Qu      93527 E=     -409.5797094458 steps=  374 RMS= 0.95232E-03 Markov E=    -409.5797316     t=   367133.3
Qu      93528 E=     -406.9453692441 steps=  341 RMS= 0.88195E-03 Markov E=    -409.5797094     t=   367134.1
WARNING - Quench   93529  did not converge
Qu      93529 E=  1740585.2555405260 steps=10000 RMS=  18.237     Markov E=    -409.5797094     t=   367179.7
Qu      93530 E=     -405.4205984960 steps=  564 RMS= 0.96496E-03 Markov E=    -409.5797094     t=   367181.6
Qu      93531 E=     -398.7097803494 steps=  506 RMS= 0.99007E-03 Markov E=    -409.5797094     t=   367183.2
Qu      93532 E=     -409.5797231055 steps=  345 RMS= 0.93590E-03 Markov E=    -409.5797094     t=   367184.1
Qu      93533 E=     -395.3486787325 steps=  807 RMS= 0.99562E-03 Markov E=    -409.5797231     t=   367187.0
Qu      93534 E=     -408.6876995984 steps=  531 RMS= 0.48042E-03 Markov E=    -409.5797231     t=   367188.7
Qu      93535 E=     -405.1611758678 steps=  658 RMS= 0.94553E-03 Markov E=    -408.6876996     t=   367191.0
Qu      93536 E=     -399.4171649854 steps=  493 RMS= 0.80689E-03 Markov E=    -408.6876996     t=   367192.5
Qu      93537 E=     -406.0365057669 steps=  449 RMS= 0.86953E-03 Markov E=    -408.6876996     t=   367193.8
Qu      93538 E=     -405.8034643551 steps=  585 RMS= 0.91327E-03 Markov E=    -408.6876996     t=   367195.8
Qu      93539 E=     -404.8057163012 steps=  762 RMS= 0.88176E-03 Markov E=    -408.6876996     t=   367198.5
Qu      93540 E=     -396.1430641574 steps=  453 RMS= 0.87946E-03 Markov E=    -408.6876996     t=   367199.8
Qu      93541 E=     -402.5553002457 steps=  805 RMS= 0.93389E-03 Markov E=    -408.6876996     t=   367202.6
Qu      93542 E=     -388.1070638291 steps=  772 RMS= 0.74157E-03 Markov E=    -408.6876996     t=   367205.3
Qu      93543 E=     -404.4333397622 steps=  455 RMS= 0.90892E-03 Markov E=    -408.6876996     t=   367206.7
Qu      93544 E=     -404.4333554998 steps=  581 RMS= 0.95563E-03 Markov E=    -408.6876996     t=   367208.6
Qu      93545 E=     -408.6254603161 steps=  504 RMS= 0.78496E-03 Markov E=    -408.6876996     t=   367210.2
Qu      93546 E=     -408.6254438302 steps=  398 RMS= 0.87372E-03 Markov E=    -408.6254603     t=   367211.3
Qu      93547 E=     -405.0940105946 steps=  528 RMS= 0.94465E-03 Markov E=    -408.6254438     t=   367213.0
Qu      93548 E=     -410.0300197872 steps=  383 RMS= 0.96479E-03 Markov E=    -408.6254438     t=   367214.0
Qu      93549 E=     3284.8709232268 steps=  875 RMS= 0.73587E-03 Markov E=    -410.0300198     t=   367217.2
Qu      93550 E=     -410.3506068634 steps=  543 RMS= 0.87971E-03 Markov E=    -410.0300198     t=   367218.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      93551 E=     -406.5862646916 steps=  720 RMS= 0.81425E-03 Markov E=    -410.3506069     t=   367221.4
Qu      93552 E=     -377.5830706218 steps=  685 RMS= 0.94509E-03 Markov E=    -410.3506069     t=   367223.7
Qu      93553 E=     -400.2848042745 steps=  710 RMS= 0.97315E-03 Markov E=    -410.3506069     t=   367226.2
Qu      93554 E=     -396.0684077102 steps=  470 RMS= 0.90912E-03 Markov E=    -410.3506069     t=   367227.6
Qu      93555 E=     -410.1297063490 steps=  396 RMS= 0.97626E-03 Markov E=    -410.3506069     t=   367228.7
Qu      93556 E=     -406.5854196775 steps=  448 RMS= 0.94574E-03 Markov E=    -410.1297063     t=   367230.0
Qu      93557 E=     -401.1123365757 steps=  564 RMS= 0.76329E-03 Markov E=    -410.1297063     t=   367231.7
Qu      93558 E=     -410.3505490927 steps=  366 RMS= 0.86320E-03 Markov E=    -410.1297063     t=   367232.7
Qu      93559 E=     2088.0026937978 steps=  749 RMS= 0.90046E-03 Markov E=    -410.3505491     t=   367235.3
Qu      93560 E=     -410.3505752520 steps=  361 RMS= 0.91212E-03 Markov E=    -410.3505491     t=   367236.3
Qu      93561 E=     -399.5761736662 steps=  607 RMS= 0.94314E-03 Markov E=    -410.3505753     t=   367238.2
Qu      93562 E=     -407.0734692389 steps=  406 RMS= 0.94660E-03 Markov E=    -410.3505753     t=   367239.3
Qu      93563 E=     -395.3569584257 steps=  851 RMS= 0.94086E-03 Markov E=    -410.3505753     t=   367242.4
Qu      93564 E=     -410.3506047300 steps=  457 RMS= 0.80270E-03 Markov E=    -410.3505753     t=   367243.8
Qu      93565 E=     -393.2682932456 steps=  721 RMS= 0.75895E-03 Markov E=    -410.3506047     t=   367246.3
Qu      93566 E=     -390.4545071785 steps=  649 RMS= 0.85990E-03 Markov E=    -410.3506047     t=   367248.5
WARNING - Quench   93567  did not converge
Qu      93567 E=   971443.9548103351 steps=10000 RMS=  1.6172     Markov E=    -410.3506047     t=   367293.2
Qu      93568 E=     2932.7075307363 steps=  760 RMS= 0.75736E-03 Markov E=    -410.3506047     t=   367295.8
Qu      93569 E=     -387.8076954518 steps= 1085 RMS= 0.98319E-03 Markov E=    -410.3506047     t=   367299.8
Qu      93570 E=     -393.7251042296 steps=  530 RMS= 0.94178E-03 Markov E=    -410.3506047     t=   367301.5
Qu      93571 E=   147608.9816064781 steps= 4157 RMS= 0.85163E-03 Markov E=    -410.3506047     t=   367319.9
Qu      93572 E=     -410.3505992752 steps=  359 RMS= 0.91656E-03 Markov E=    -410.3506047     t=   367320.8
Qu      93573 E=     -406.5865146246 steps=  727 RMS= 0.78734E-03 Markov E=    -410.3505993     t=   367323.4
Qu      93574 E=     -405.6143059986 steps=  628 RMS= 0.90723E-03 Markov E=    -410.3505993     t=   367325.5
Qu      93575 E=     -410.3505749186 steps=  405 RMS= 0.95286E-03 Markov E=    -410.3505993     t=   367326.6
Qu      93576 E=     -399.4278294467 steps=  597 RMS= 0.77771E-03 Markov E=    -410.3505749     t=   367328.6
Qu      93577 E=     -410.3505935258 steps=  341 RMS= 0.99833E-03 Markov E=    -410.3505749     t=   367329.5
Qu      93578 E=     -405.7904066998 steps=  507 RMS= 0.96822E-03 Markov E=    -410.3505935     t=   367331.0
Qu      93579 E=     -398.8112121303 steps=  731 RMS= 0.98220E-03 Markov E=    -410.3505935     t=   367333.6
Qu      93580 E=     -406.5854292888 steps=  526 RMS= 0.91426E-03 Markov E=    -410.3505935     t=   367335.2
Qu      93581 E=     -395.8193973390 steps=  461 RMS= 0.97383E-03 Markov E=    -410.3505935     t=   367336.6
Qu      93582 E=     3320.2162270222 steps=  907 RMS= 0.88774E-03 Markov E=    -410.3505935     t=   367339.9
Qu      93583 E=     -406.5853548934 steps=  672 RMS= 0.97159E-03 Markov E=    -410.3505935     t=   367342.3
Qu      93584 E=     -410.3505654695 steps=  353 RMS= 0.98147E-03 Markov E=    -410.3505935     t=   367343.2
Qu      93585 E=     -409.9972764633 steps=  462 RMS= 0.97530E-03 Markov E=    -410.3505655     t=   367344.5
Qu      93586 E=     -406.5854335552 steps=  857 RMS= 0.66831E-03 Markov E=    -409.9972765     t=   367347.7
Qu      93587 E=     -409.9972432442 steps=  364 RMS= 0.92398E-03 Markov E=    -409.9972765     t=   367348.7
WARNING - Quench   93588  did not converge
Qu      93588 E=   390962.1299197975 steps=10000 RMS= 0.22470     Markov E=    -409.9972432     t=   367394.6
Qu      93589 E=     -407.0735013350 steps=  492 RMS= 0.86373E-03 Markov E=    -409.9972432     t=   367396.1
Qu      93590 E=     -402.9691910842 steps=  427 RMS= 0.69507E-03 Markov E=    -407.0735013     t=   367397.3
Qu      93591 E=     -401.1762329210 steps=  518 RMS= 0.82069E-03 Markov E=    -407.0735013     t=   367398.9
Qu      93592 E=     -404.6376700954 steps=  646 RMS= 0.85023E-03 Markov E=    -407.0735013     t=   367401.2
Qu      93593 E=     -404.1137473851 steps=  545 RMS= 0.94449E-03 Markov E=    -404.6376701     t=   367402.9
Qu      93594 E=     -405.8073638897 steps=  475 RMS= 0.78002E-03 Markov E=    -404.1137474     t=   367404.3
Qu      93595 E=     -405.8072675843 steps=  482 RMS= 0.89133E-03 Markov E=    -405.8073639     t=   367405.8
Qu      93596 E=     -405.8073366876 steps=  756 RMS= 0.88878E-03 Markov E=    -405.8072676     t=   367408.5
Qu      93597 E=     -405.8073368212 steps=  411 RMS= 0.99764E-03 Markov E=    -405.8073367     t=   367409.6
Qu      93598 E=     -406.4818247888 steps=  459 RMS= 0.70108E-03 Markov E=    -405.8073368     t=   367411.0
Qu      93599 E=     -405.4108629891 steps=  533 RMS= 0.86528E-03 Markov E=    -406.4818248     t=   367412.7
Qu      93600 E=     -396.3286922824 steps=  404 RMS= 0.95527E-03 Markov E=    -405.4108630     t=   367413.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      93601 E=     -405.4108295463 steps=  300 RMS= 0.83560E-03 Markov E=    -405.4108630     t=   367414.6
Qu      93602 E=     -410.1610669069 steps=  398 RMS= 0.90739E-03 Markov E=    -405.4108295     t=   367415.7
Qu      93603 E=     -405.4108674398 steps=  594 RMS= 0.89100E-03 Markov E=    -410.1610669     t=   367417.7
Qu      93604 E=     -395.8101815084 steps=  874 RMS= 0.80584E-03 Markov E=    -410.1610669     t=   367420.9
Qu      93605 E=     -390.0421269451 steps=  677 RMS= 0.87378E-03 Markov E=    -410.1610669     t=   367423.1
Qu      93606 E=     -388.0768669650 steps=  751 RMS= 0.85702E-03 Markov E=    -410.1610669     t=   367425.7
Qu      93607 E=     -405.4108610082 steps=  379 RMS= 0.94583E-03 Markov E=    -410.1610669     t=   367426.7
Qu      93608 E=     -405.4108577298 steps=  434 RMS= 0.93604E-03 Markov E=    -410.1610669     t=   367428.0
Qu      93609 E=     -395.3177576096 steps=  569 RMS= 0.89756E-03 Markov E=    -410.1610669     t=   367429.8
Qu      93610 E=     -391.1573747460 steps=  572 RMS= 0.81112E-03 Markov E=    -410.1610669     t=   367431.7
Qu      93611 E=     -395.2205356502 steps=  658 RMS= 0.84386E-03 Markov E=    -410.1610669     t=   367433.9
Qu      93612 E=     -400.4179375621 steps=  499 RMS= 0.93558E-03 Markov E=    -410.1610669     t=   367435.5
Qu      93613 E=     -405.4108565878 steps=  564 RMS= 0.83295E-03 Markov E=    -410.1610669     t=   367437.3
Qu      93614 E=     -410.1610463153 steps=  348 RMS= 0.86351E-03 Markov E=    -410.1610669     t=   367438.2
Qu      93615 E=     -410.1610695600 steps=  351 RMS= 0.82512E-03 Markov E=    -410.1610463     t=   367439.1
Qu      93616 E=     -410.1611188665 steps=  549 RMS= 0.97125E-03 Markov E=    -410.1610696     t=   367440.9
Qu      93617 E=     -410.6492487413 steps=  431 RMS= 0.87663E-03 Markov E=    -410.1611189     t=   367442.1
Qu      93618 E=     -410.3506025671 steps=  395 RMS= 0.69339E-03 Markov E=    -410.6492487     t=   367443.2
Qu      93619 E=     -410.3506027084 steps=  633 RMS= 0.93854E-03 Markov E=    -410.3506026     t=   367445.3
Qu      93620 E=     -406.5865194422 steps=  471 RMS= 0.93334E-03 Markov E=    -410.3506027     t=   367446.8
Qu      93621 E=     -409.9059931534 steps=  445 RMS= 0.90713E-03 Markov E=    -410.3506027     t=   367448.1
Qu      93622 E=     -394.4239616615 steps=  583 RMS= 0.88698E-03 Markov E=    -409.9059932     t=   367449.9
Qu      93623 E=     -409.9059813032 steps=  333 RMS= 0.83350E-03 Markov E=    -409.9059932     t=   367450.8
Qu      93624 E=     -405.0875793162 steps=  490 RMS= 0.96010E-03 Markov E=    -409.9059813     t=   367452.2
Qu      93625 E=     -405.7486510402 steps=  427 RMS= 0.88324E-03 Markov E=    -409.9059813     t=   367453.5
Qu      93626 E=     -396.8961697848 steps=  527 RMS= 0.88592E-03 Markov E=    -409.9059813     t=   367455.1
Qu      93627 E=     -405.7486455810 steps=  374 RMS= 0.85125E-03 Markov E=    -409.9059813     t=   367456.1
Qu      93628 E=     -410.6492618435 steps=  387 RMS= 0.95966E-03 Markov E=    -409.9059813     t=   367457.2
Qu      93629 E=     -398.8473852807 steps=  426 RMS= 0.84589E-03 Markov E=    -410.6492618     t=   367458.4
Qu      93630 E=     -399.3148636618 steps=  773 RMS= 0.99892E-03 Markov E=    -410.6492618     t=   367461.1
Qu      93631 E=     -410.6492287305 steps=  310 RMS= 0.81011E-03 Markov E=    -410.6492618     t=   367461.9
Qu      93632 E=     -410.6492625318 steps=  372 RMS= 0.73794E-03 Markov E=    -410.6492287     t=   367462.9
Qu      93633 E=     -392.5349956905 steps=  645 RMS= 0.93026E-03 Markov E=    -410.6492625     t=   367465.1
Qu      93634 E=     -410.6492482606 steps=  377 RMS= 0.98542E-03 Markov E=    -410.6492625     t=   367466.1
Qu      93635 E=     -387.9416170375 steps=  714 RMS= 0.97463E-03 Markov E=    -410.6492483     t=   367468.6
Qu      93636 E=     -406.4818186241 steps=  452 RMS= 0.81970E-03 Markov E=    -410.6492483     t=   367469.9
Qu      93637 E=     -410.6492590584 steps=  411 RMS= 0.91436E-03 Markov E=    -410.6492483     t=   367471.0
Qu      93638 E=     -410.6492631582 steps=  348 RMS= 0.92413E-03 Markov E=    -410.6492591     t=   367472.0
Qu      93639 E=     -410.6492371018 steps=  313 RMS= 0.98072E-03 Markov E=    -410.6492632     t=   367472.8
Qu      93640 E=     -396.0683889102 steps=  446 RMS= 0.99554E-03 Markov E=    -410.6492371     t=   367474.1
Qu      93641 E=     -406.4818240104 steps=  601 RMS= 0.83050E-03 Markov E=    -410.6492371     t=   367476.0
Qu      93642 E=     -390.8737108082 steps=  738 RMS= 0.85211E-03 Markov E=    -410.6492371     t=   367478.6
Qu      93643 E=     -406.4818209424 steps=  433 RMS= 0.99818E-03 Markov E=    -410.6492371     t=   367479.8
Qu      93644 E=     -406.4837129875 steps=  461 RMS= 0.96512E-03 Markov E=    -410.6492371     t=   367481.2
Qu      93645 E=     -405.8486833837 steps=  591 RMS= 0.97491E-03 Markov E=    -410.6492371     t=   367483.2
Qu      93646 E=     -406.4817473739 steps=  429 RMS= 0.94775E-03 Markov E=    -410.6492371     t=   367484.4
Qu      93647 E=     -406.4817686980 steps=  758 RMS= 0.95469E-03 Markov E=    -410.6492371     t=   367487.1
Qu      93648 E=     -410.6492568617 steps=  475 RMS= 0.99571E-03 Markov E=    -410.6492371     t=   367488.5
Qu      93649 E=     -405.4175837574 steps=  643 RMS= 0.99591E-03 Markov E=    -410.6492569     t=   367490.7
Qu      93650 E=     -403.7335564759 steps=  392 RMS= 0.82130E-03 Markov E=    -410.6492569     t=   367491.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      93651 E=     -410.6492723979 steps=  517 RMS= 0.92718E-03 Markov E=    -410.6492569     t=   367493.4
Qu      93652 E=     -379.6351144489 steps=  743 RMS= 0.99515E-03 Markov E=    -410.6492724     t=   367496.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93653  did not converge
Qu      93653 E=   557863.0990531290 steps= 3649 RMS= 0.13794E-01 Markov E=    -410.6492724     t=   367512.7
Qu      93654 E=     -407.7881208841 steps=  492 RMS= 0.80849E-03 Markov E=    -410.6492724     t=   367514.2
Qu      93655 E=     -410.6492715380 steps=  698 RMS= 0.98849E-03 Markov E=    -410.6492724     t=   367516.6
Qu      93656 E=     -406.4818125131 steps=  582 RMS= 0.90121E-03 Markov E=    -410.6492715     t=   367518.6
Qu      93657 E=     -410.6492738827 steps=  669 RMS= 0.81349E-03 Markov E=    -410.6492715     t=   367520.9
Qu      93658 E=     -405.8497222546 steps=  689 RMS= 0.76438E-03 Markov E=    -410.6492739     t=   367523.2
Qu      93659 E=     -405.4108654859 steps=  435 RMS= 0.82942E-03 Markov E=    -410.6492739     t=   367524.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93660  did not converge
Qu      93660 E=     -398.1834401885 steps=  990 RMS= 0.18597E-01 Markov E=    -410.6492739     t=   367528.2
Qu      93661 E=     -410.6492637626 steps=  429 RMS= 0.86744E-03 Markov E=    -410.6492739     t=   367529.4
Qu      93662 E=     -400.5382459334 steps=  749 RMS= 0.58572E-03 Markov E=    -410.6492638     t=   367532.1
Qu      93663 E=     -399.9030575243 steps=  520 RMS= 0.55949E-03 Markov E=    -410.6492638     t=   367533.7
Qu      93664 E=     -410.6492588882 steps=  383 RMS= 0.83515E-03 Markov E=    -410.6492638     t=   367534.7
Qu      93665 E=     -400.5410349977 steps=  651 RMS= 0.89636E-03 Markov E=    -410.6492589     t=   367536.8
Qu      93666 E=     -391.5626201592 steps=  857 RMS= 0.85107E-03 Markov E=    -410.6492589     t=   367539.8
Qu      93667 E=     -410.6492374451 steps=  356 RMS= 0.99451E-03 Markov E=    -410.6492589     t=   367540.7
Qu      93668 E=     -396.9035526999 steps=  658 RMS= 0.77559E-03 Markov E=    -410.6492374     t=   367542.9
Qu      93669 E=     -410.6492605581 steps=  473 RMS= 0.75963E-03 Markov E=    -410.6492374     t=   367544.3
Qu      93670 E=     -410.6492592707 steps=  397 RMS= 0.85521E-03 Markov E=    -410.6492606     t=   367545.4
Qu      93671 E=     -399.7863148868 steps=  453 RMS= 0.89788E-03 Markov E=    -410.6492593     t=   367546.7
Qu      93672 E=     -410.6492468802 steps=  374 RMS= 0.99931E-03 Markov E=    -410.6492593     t=   367547.8
Qu      93673 E=     -402.4614546396 steps=  642 RMS= 0.80150E-03 Markov E=    -410.6492469     t=   367549.9
Qu      93674 E=     -390.4248251941 steps=  465 RMS= 0.90617E-03 Markov E=    -410.6492469     t=   367551.3
Qu      93675 E=     -410.6492046967 steps=  368 RMS= 0.91390E-03 Markov E=    -410.6492469     t=   367552.2
Qu      93676 E=     -404.7404900538 steps=  731 RMS= 0.93642E-03 Markov E=    -410.6492047     t=   367554.8
Qu      93677 E=     -398.9598048824 steps=  438 RMS= 0.98855E-03 Markov E=    -410.6492047     t=   367556.0
Qu      93678 E=     -410.6492694166 steps=  323 RMS= 0.66555E-03 Markov E=    -410.6492047     t=   367556.8
Qu      93679 E=     -385.2608626376 steps=  883 RMS= 0.85806E-03 Markov E=    -410.6492694     t=   367560.0
Qu      93680 E=     -410.6492384701 steps=  358 RMS= 0.82246E-03 Markov E=    -410.6492694     t=   367561.0
Qu      93681 E=     -406.4818169503 steps=  579 RMS= 0.88374E-03 Markov E=    -410.6492385     t=   367562.9
WARNING - Quench   93682  did not converge
Qu      93682 E=  2740814.2256924460 steps=10000 RMS=  7.5163     Markov E=    -410.6492385     t=   367609.3
Qu      93683 E=     -405.6595078321 steps=  812 RMS= 0.88076E-03 Markov E=    -410.6492385     t=   367612.1
Qu      93684 E=     -397.0221236526 steps=  549 RMS= 0.85677E-03 Markov E=    -410.6492385     t=   367613.9
Qu      93685 E=     -405.6973923694 steps=  376 RMS= 0.81244E-03 Markov E=    -410.6492385     t=   367614.9
Qu      93686 E=     -401.5850962996 steps=  503 RMS= 0.98865E-03 Markov E=    -410.6492385     t=   367616.4
Qu      93687 E=     -403.7335844217 steps=  418 RMS= 0.97998E-03 Markov E=    -410.6492385     t=   367617.6
Qu      93688 E=     3278.4146934185 steps=  905 RMS= 0.65422E-03 Markov E=    -410.6492385     t=   367620.9
Qu      93689 E=     -406.2996767464 steps=  453 RMS= 0.78774E-03 Markov E=    -410.6492385     t=   367622.2
Qu      93690 E=     -401.6343085974 steps=  779 RMS= 0.51355E-03 Markov E=    -410.6492385     t=   367625.1
Qu      93691 E=     -410.6492610548 steps=  365 RMS= 0.92704E-03 Markov E=    -410.6492385     t=   367626.0
Qu      93692 E=     -406.4818276323 steps=  540 RMS= 0.98606E-03 Markov E=    -410.6492611     t=   367627.8
Qu      93693 E=     -406.4818201561 steps=  753 RMS= 0.49982E-03 Markov E=    -410.6492611     t=   367630.4
Qu      93694 E=     -389.0206860082 steps=  749 RMS= 0.83740E-03 Markov E=    -410.6492611     t=   367633.0
Qu      93695 E=     -406.4818178378 steps=  449 RMS= 0.93982E-03 Markov E=    -410.6492611     t=   367634.3
Qu      93696 E=     -395.3049961279 steps=  476 RMS= 0.70210E-03 Markov E=    -410.6492611     t=   367635.7
Qu      93697 E=     -410.6492662888 steps=  438 RMS= 0.79719E-03 Markov E=    -410.6492611     t=   367637.0
Qu      93698 E=     -389.8936728018 steps=  456 RMS= 0.91981E-03 Markov E=    -410.6492663     t=   367638.3
Qu      93699 E=     -405.8487047887 steps=  451 RMS= 0.83765E-03 Markov E=    -410.6492663     t=   367639.6
Qu      93700 E=   147209.1978960801 steps= 4624 RMS= 0.74686E-03 Markov E=    -410.6492663     t=   367660.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      93701 E=     -376.3376245427 steps=  876 RMS= 0.72238E-03 Markov E=    -410.6492663     t=   367663.4
Qu      93702 E=     -410.6492312593 steps=  329 RMS= 0.97695E-03 Markov E=    -410.6492663     t=   367664.3
Qu      93703 E=     -408.1895855360 steps=  439 RMS= 0.99039E-03 Markov E=    -410.6492313     t=   367665.5
Qu      93704 E=     -408.1895854458 steps=  453 RMS= 0.85176E-03 Markov E=    -408.1895855     t=   367666.8
Qu      93705 E=     -393.9536403601 steps=  710 RMS= 0.87262E-03 Markov E=    -408.1895854     t=   367669.3
Qu      93706 E=     -390.2925082752 steps=  894 RMS= 0.83416E-03 Markov E=    -408.1895854     t=   367672.5
Qu      93707 E=     -390.2675471246 steps=  589 RMS= 0.92043E-03 Markov E=    -408.1895854     t=   367674.5
Qu      93708 E=     -408.1895741478 steps=  355 RMS= 0.94741E-03 Markov E=    -408.1895854     t=   367675.4
Qu      93709 E=     -399.9872076128 steps=  665 RMS= 0.90273E-03 Markov E=    -408.1895741     t=   367677.7
Qu      93710 E=     -398.7328854423 steps=  591 RMS= 0.68289E-03 Markov E=    -408.1895741     t=   367679.6
Qu      93711 E=     -395.8224991645 steps=  767 RMS= 0.97473E-03 Markov E=    -408.1895741     t=   367682.3
Qu      93712 E=     -408.1895535127 steps=  376 RMS= 0.92314E-03 Markov E=    -408.1895741     t=   367683.3
Qu      93713 E=     -399.8385655786 steps=  401 RMS= 0.90607E-03 Markov E=    -408.1895535     t=   367684.4
Qu      93714 E=     -408.1895786416 steps=  441 RMS= 0.97588E-03 Markov E=    -408.1895535     t=   367685.7
Qu      93715 E=     -400.3935582876 steps=  470 RMS= 0.96089E-03 Markov E=    -408.1895786     t=   367687.1
Qu      93716 E=     -400.3935779240 steps=  415 RMS= 0.86860E-03 Markov E=    -408.1895786     t=   367688.2
Qu      93717 E=     2080.9004276545 steps=  549 RMS= 0.70476E-03 Markov E=    -408.1895786     t=   367690.0
Qu      93718 E=     -408.1895931899 steps=  541 RMS= 0.94191E-03 Markov E=    -408.1895786     t=   367691.7
Qu      93719 E=     -408.3238094984 steps=  912 RMS= 0.92273E-03 Markov E=    -408.1895932     t=   367694.9
Qu      93720 E=     -407.5343580826 steps=  325 RMS= 0.82699E-03 Markov E=    -408.3238095     t=   367695.7
Qu      93721 E=     -396.4277088587 steps=  415 RMS= 0.83434E-03 Markov E=    -408.3238095     t=   367696.9
Qu      93722 E=     -391.4548467410 steps=  500 RMS= 0.68543E-03 Markov E=    -408.3238095     t=   367698.4
Qu      93723 E=     -407.5343462576 steps=  299 RMS= 0.87734E-03 Markov E=    -408.3238095     t=   367699.2
Qu      93724 E=     -397.4771558105 steps=  668 RMS= 0.84052E-03 Markov E=    -408.3238095     t=   367701.4
Qu      93725 E=     -391.5865309242 steps=  643 RMS= 0.95593E-03 Markov E=    -408.3238095     t=   367703.6
Qu      93726 E=     -390.8264949081 steps=  820 RMS= 0.96778E-03 Markov E=    -408.3238095     t=   367706.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93727  did not converge
Qu      93727 E=   919923.3764191382 steps= 8134 RMS= 0.88768E-02 Markov E=    -408.3238095     t=   367743.4
Qu      93728 E=     -408.1895826365 steps=  485 RMS= 0.98917E-03 Markov E=    -408.3238095     t=   367744.8
Qu      93729 E=     -398.9597767117 steps=  469 RMS= 0.99518E-03 Markov E=    -408.1895826     t=   367746.2
Qu      93730 E=     -399.4831738035 steps=  409 RMS= 0.92177E-03 Markov E=    -408.1895826     t=   367747.4
Qu      93731 E=     -408.2041897076 steps=  718 RMS= 0.45705E-03 Markov E=    -408.1895826     t=   367749.8
Qu      93732 E=     -408.1895458714 steps=  467 RMS= 0.84929E-03 Markov E=    -408.2041897     t=   367751.2
Qu      93733 E=     -391.1759912977 steps=  711 RMS= 0.82873E-03 Markov E=    -408.1895459     t=   367753.5
Qu      93734 E=     -389.3972134495 steps=  769 RMS= 0.85139E-03 Markov E=    -408.1895459     t=   367756.2
Qu      93735 E=     -408.1895821577 steps=  358 RMS= 0.81270E-03 Markov E=    -408.1895459     t=   367757.1
Qu      93736 E=     -408.1895795215 steps=  404 RMS= 0.95818E-03 Markov E=    -408.1895822     t=   367758.2
Qu      93737 E=     -398.8917343377 steps=  645 RMS= 0.97437E-03 Markov E=    -408.1895795     t=   367760.4
Qu      93738 E=     -408.1895734341 steps=  352 RMS= 0.72121E-03 Markov E=    -408.1895795     t=   367761.3
Qu      93739 E=     -395.5242911998 steps=  579 RMS= 0.72546E-03 Markov E=    -408.1895734     t=   367763.2
Qu      93740 E=     -408.1895780935 steps=  372 RMS= 0.80476E-03 Markov E=    -408.1895734     t=   367764.2
Qu      93741 E=     -407.5310176056 steps=  525 RMS= 0.96041E-03 Markov E=    -408.1895781     t=   367765.8
Qu      93742 E=     -399.9871986199 steps=  566 RMS= 0.86762E-03 Markov E=    -407.5310176     t=   367767.7
Qu      93743 E=     -403.0348989757 steps=  409 RMS= 0.86632E-03 Markov E=    -407.5310176     t=   367768.8
Qu      93744 E=     -407.7790633558 steps=  326 RMS= 0.96105E-03 Markov E=    -407.5310176     t=   367769.7
Qu      93745 E=     -407.7790122443 steps=  364 RMS= 0.92973E-03 Markov E=    -407.7790634     t=   367770.7
Qu      93746 E=     -391.8126855683 steps=  907 RMS= 0.88561E-03 Markov E=    -407.7790122     t=   367774.1
Qu      93747 E=     -399.9871858887 steps=  472 RMS= 0.89566E-03 Markov E=    -407.7790122     t=   367775.5
Qu      93748 E=     -390.2924324761 steps=  517 RMS= 0.92756E-03 Markov E=    -407.7790122     t=   367777.1
Qu      93749 E=     2965.9885290359 steps=  642 RMS= 0.73792E-03 Markov E=    -407.7790122     t=   367779.3
Qu      93750 E=     -390.2923831026 steps=  562 RMS= 0.94728E-03 Markov E=    -407.7790122     t=   367781.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      93751 E=     -399.9871992599 steps=  506 RMS= 0.99051E-03 Markov E=    -407.7790122     t=   367782.6
Qu      93752 E=     -407.7790713279 steps=  357 RMS= 0.99206E-03 Markov E=    -407.7790122     t=   367783.5
Qu      93753 E=     -397.2546338690 steps=  364 RMS= 0.96252E-03 Markov E=    -407.7790713     t=   367784.5
Qu      93754 E=     -407.7790921910 steps=  422 RMS= 0.88039E-03 Markov E=    -407.7790713     t=   367785.7
Qu      93755 E=     -387.5331259669 steps=  614 RMS= 0.90712E-03 Markov E=    -407.7790922     t=   367787.7
Qu      93756 E=     -389.8574258595 steps=  689 RMS= 0.91389E-03 Markov E=    -407.7790922     t=   367790.0
Qu      93757 E=     -394.4966640326 steps=  422 RMS= 0.99338E-03 Markov E=    -407.7790922     t=   367791.2
Qu      93758 E=     2981.3892089080 steps=  870 RMS= 0.92174E-03 Markov E=    -407.7790922     t=   367794.3
Qu      93759 E=     -390.2836849890 steps=  704 RMS= 0.71307E-03 Markov E=    -407.7790922     t=   367796.6
Qu      93760 E=     -407.7790962405 steps=  354 RMS= 0.91335E-03 Markov E=    -407.7790922     t=   367797.6
Qu      93761 E=     -398.5791244930 steps=  410 RMS= 0.88579E-03 Markov E=    -407.7790962     t=   367798.7
Qu      93762 E=     -399.4831481935 steps=  445 RMS= 0.93084E-03 Markov E=    -407.7790962     t=   367800.0
Qu      93763 E=     -390.2925158748 steps=  519 RMS= 0.83606E-03 Markov E=    -407.7790962     t=   367801.6
Qu      93764 E=     -405.7486651647 steps=  485 RMS= 0.99379E-03 Markov E=    -407.7790962     t=   367803.0
Qu      93765 E=     -405.7490967029 steps=  665 RMS= 0.96192E-03 Markov E=    -405.7486652     t=   367805.3
Qu      93766 E=     -398.5267768736 steps=  469 RMS= 0.90954E-03 Markov E=    -405.7490967     t=   367806.7
Qu      93767 E=     -405.7486545812 steps=  557 RMS= 0.99900E-03 Markov E=    -405.7490967     t=   367808.5
Qu      93768 E=     -390.7441777670 steps=  561 RMS= 0.80636E-03 Markov E=    -405.7486546     t=   367810.3
Qu      93769 E=     -405.7486292535 steps=  398 RMS= 0.97965E-03 Markov E=    -405.7486546     t=   367811.4
Qu      93770 E=     -399.6282852157 steps=  555 RMS= 0.96219E-03 Markov E=    -405.7486293     t=   367813.2
Qu      93771 E=     -385.9236449686 steps=  878 RMS= 0.65313E-03 Markov E=    -405.7486293     t=   367816.5
Qu      93772 E=     -405.8034651711 steps=  458 RMS= 0.86066E-03 Markov E=    -405.7486293     t=   367817.9
Qu      93773 E=     -405.8041746618 steps=  697 RMS= 0.84956E-03 Markov E=    -405.8034652     t=   367820.3
Qu      93774 E=     -405.8034481242 steps=  415 RMS= 0.79326E-03 Markov E=    -405.8041747     t=   367821.5
Qu      93775 E=     -405.8034438500 steps=  425 RMS= 0.73216E-03 Markov E=    -405.8034481     t=   367822.7
Qu      93776 E=     -401.6325805968 steps=  486 RMS= 0.91400E-03 Markov E=    -405.8034439     t=   367824.2
Qu      93777 E=     -406.5854280810 steps=  520 RMS= 0.98329E-03 Markov E=    -405.8034439     t=   367825.8
Qu      93778 E=     -406.5290249015 steps=  572 RMS= 0.78402E-03 Markov E=    -406.5854281     t=   367827.7
Qu      93779 E=     -406.5854227617 steps=  327 RMS= 0.82365E-03 Markov E=    -406.5290249     t=   367828.5
Qu      93780 E=     -406.5854131178 steps=  437 RMS= 0.92116E-03 Markov E=    -406.5854228     t=   367829.8
Qu      93781 E=     -406.5853966249 steps=  638 RMS= 0.95652E-03 Markov E=    -406.5854131     t=   367832.0
Qu      93782 E=     -406.5854183780 steps=  388 RMS= 0.94221E-03 Markov E=    -406.5853966     t=   367833.0
Qu      93783 E=     -406.5854118576 steps=  506 RMS= 0.99034E-03 Markov E=    -406.5854184     t=   367834.6
Qu      93784 E=     -390.1104222824 steps=  626 RMS= 0.98008E-03 Markov E=    -406.5854119     t=   367836.7
Qu      93785 E=     -397.1806529989 steps=  610 RMS= 0.94097E-03 Markov E=    -406.5854119     t=   367838.7
Qu      93786 E=     -406.5854117279 steps=  365 RMS= 0.91304E-03 Markov E=    -406.5854119     t=   367839.7
Qu      93787 E=     -404.6961787855 steps=  431 RMS= 0.86410E-03 Markov E=    -406.5854117     t=   367840.9
Qu      93788 E=     -399.4278081901 steps=  447 RMS= 0.93043E-03 Markov E=    -404.6961788     t=   367842.2
Qu      93789 E=     -390.7336424872 steps=  787 RMS= 0.96225E-03 Markov E=    -404.6961788     t=   367845.1
Qu      93790 E=     -406.5854339189 steps=  455 RMS= 0.71805E-03 Markov E=    -404.6961788     t=   367846.5
Qu      93791 E=     -410.3505984948 steps=  530 RMS= 0.67703E-03 Markov E=    -406.5854339     t=   367848.2
Qu      93792 E=     -407.1523271259 steps=  500 RMS= 0.89678E-03 Markov E=    -410.3505985     t=   367849.7
Qu      93793 E=     -395.6310258327 steps=  446 RMS= 0.83316E-03 Markov E=    -407.1523271     t=   367851.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93794  did not converge
Qu      93794 E=   418580.1818462306 steps= 8097 RMS= 0.31470E-02 Markov E=    -407.1523271     t=   367888.4
Qu      93795 E=     -400.3524064235 steps=  648 RMS= 0.94164E-03 Markov E=    -407.1523271     t=   367890.6
Qu      93796 E=     -407.1523280313 steps=  435 RMS= 0.99717E-03 Markov E=    -407.1523271     t=   367891.8
Qu      93797 E=     -397.5369001055 steps=  376 RMS= 0.84737E-03 Markov E=    -407.1523280     t=   367892.8
Qu      93798 E=     -405.9371516851 steps=  762 RMS= 0.88351E-03 Markov E=    -407.1523280     t=   367895.5
Qu      93799 E=     -395.4916958656 steps=  448 RMS= 0.93635E-03 Markov E=    -405.9371517     t=   367896.8
Qu      93800 E=     -405.9363819152 steps=  620 RMS= 0.95566E-03 Markov E=    -405.9371517     t=   367898.9
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      93801 E=     -399.6431489604 steps=  498 RMS= 0.99780E-03 Markov E=    -405.9363819     t=   367900.4
Qu      93802 E=     -405.9363852306 steps=  551 RMS= 0.88503E-03 Markov E=    -405.9363819     t=   367902.2
Qu      93803 E=     -397.3747183121 steps=  657 RMS= 0.92750E-03 Markov E=    -405.9363852     t=   367904.4
Qu      93804 E=     -405.9363770674 steps=  414 RMS= 0.97588E-03 Markov E=    -405.9363852     t=   367905.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93805  did not converge
Qu      93805 E=   557869.1624572688 steps= 6212 RMS= 0.25131E-01 Markov E=    -405.9363771     t=   367934.6
Qu      93806 E=     -393.6485124201 steps=  911 RMS= 0.91091E-03 Markov E=    -405.9363771     t=   367938.0
Qu      93807 E=     -393.1281095002 steps= 1078 RMS= 0.42019E-03 Markov E=    -405.9363771     t=   367942.0
Qu      93808 E=     -405.1480921362 steps=  838 RMS= 0.98206E-03 Markov E=    -405.9363771     t=   367945.0
Qu      93809 E=     -402.6629108298 steps=  387 RMS= 0.99331E-03 Markov E=    -405.1480921     t=   367946.1
Qu      93810 E=     -405.1468951547 steps=  414 RMS= 0.77880E-03 Markov E=    -405.1480921     t=   367947.3
Qu      93811 E=     -402.7944488122 steps=  718 RMS= 0.68805E-03 Markov E=    -405.1468952     t=   367949.7
Qu      93812 E=     -405.1469087047 steps=  480 RMS= 0.91871E-03 Markov E=    -405.1468952     t=   367951.1
Qu      93813 E=     -395.9520732775 steps=  511 RMS= 0.73648E-03 Markov E=    -405.1469087     t=   367952.7
Qu      93814 E=     -405.6411267106 steps=  585 RMS= 0.99054E-03 Markov E=    -405.1469087     t=   367954.6
Qu      93815 E=     -403.7625132493 steps=  949 RMS= 0.80436E-03 Markov E=    -405.6411267     t=   367958.2
Qu      93816 E=     -406.2843184734 steps=  435 RMS= 0.89604E-03 Markov E=    -403.7625132     t=   367959.4
Qu      93817 E=     -403.7624915026 steps=  300 RMS= 0.94410E-03 Markov E=    -406.2843185     t=   367960.2
Qu      93818 E=     -406.2843189823 steps=  423 RMS= 0.91968E-03 Markov E=    -406.2843185     t=   367961.4
Qu      93819 E=     -410.4698502308 steps=  553 RMS= 0.91151E-03 Markov E=    -406.2843190     t=   367963.2
Qu      93820 E=     -394.5467559398 steps=  465 RMS= 0.91596E-03 Markov E=    -410.4698502     t=   367964.5
Qu      93821 E=     -408.2967327597 steps=  365 RMS= 0.99553E-03 Markov E=    -410.4698502     t=   367965.5
Qu      93822 E=     -410.4699802360 steps=  596 RMS= 0.89510E-03 Markov E=    -410.4698502     t=   367967.5
Qu      93823 E=     -400.0873392567 steps=  598 RMS= 0.81427E-03 Markov E=    -410.4699802     t=   367969.4
Qu      93824 E=     -410.4698459868 steps=  286 RMS= 0.98771E-03 Markov E=    -410.4699802     t=   367970.1
Qu      93825 E=     -405.7904080252 steps=  787 RMS= 0.59617E-03 Markov E=    -410.4698460     t=   367972.9
Qu      93826 E=     -399.7256879392 steps=  977 RMS= 0.94990E-03 Markov E=    -410.4698460     t=   367976.4
Qu      93827 E=   147668.5027449097 steps= 3635 RMS= 0.78878E-03 Markov E=    -410.4698460     t=   367992.5
Qu      93828 E=     -405.4404585798 steps=  384 RMS= 0.98116E-03 Markov E=    -410.4698460     t=   367993.6
Qu      93829 E=     -410.4698473373 steps=  269 RMS= 0.82599E-03 Markov E=    -410.4698460     t=   367994.2
Qu      93830 E=     -406.2843270411 steps=  485 RMS= 0.88789E-03 Markov E=    -410.4698473     t=   367995.7
Qu      93831 E=     -398.9171107023 steps=  674 RMS= 0.79567E-03 Markov E=    -410.4698473     t=   367998.0
Qu      93832 E=     -410.3204749224 steps=  369 RMS= 0.85265E-03 Markov E=    -410.4698473     t=   367999.0
Qu      93833 E=     -395.7965132595 steps=  476 RMS= 0.97160E-03 Markov E=    -410.3204749     t=   368000.4
Qu      93834 E=     -406.2852712496 steps=  314 RMS= 0.83219E-03 Markov E=    -410.3204749     t=   368001.2
Qu      93835 E=     -410.3204616678 steps=  373 RMS= 0.97816E-03 Markov E=    -410.3204749     t=   368002.2
Qu      93836 E=     -410.3204805942 steps=  445 RMS= 0.74368E-03 Markov E=    -410.3204617     t=   368003.5
Qu      93837 E=     -401.8400630138 steps=  534 RMS= 0.86844E-03 Markov E=    -410.3204806     t=   368005.2
Qu      93838 E=     -410.3204667008 steps=  321 RMS= 0.88058E-03 Markov E=    -410.3204806     t=   368006.1
Qu      93839 E=     -388.9702322444 steps=  603 RMS= 0.62744E-03 Markov E=    -410.3204667     t=   368008.0
Qu      93840 E=     -407.7115041809 steps=  707 RMS= 0.90128E-03 Markov E=    -410.3204667     t=   368010.5
Qu      93841 E=     -406.2851928206 steps=  357 RMS= 0.96193E-03 Markov E=    -410.3204667     t=   368011.5
Qu      93842 E=     -398.6157905418 steps=  469 RMS= 0.75713E-03 Markov E=    -410.3204667     t=   368012.9
Qu      93843 E=     -410.3204635280 steps=  319 RMS= 0.96559E-03 Markov E=    -410.3204667     t=   368013.7
Qu      93844 E=     -410.3204639724 steps=  410 RMS= 0.89637E-03 Markov E=    -410.3204635     t=   368014.8
Qu      93845 E=     -384.5469321115 steps=  612 RMS= 0.87947E-03 Markov E=    -410.3204640     t=   368016.8
Qu      93846 E=     -410.3204725926 steps=  496 RMS= 0.96272E-03 Markov E=    -410.3204640     t=   368018.3
Qu      93847 E=     -400.2796565457 steps=  451 RMS= 0.95507E-03 Markov E=    -410.3204726     t=   368019.6
Qu      93848 E=     -407.8743640484 steps=  409 RMS= 0.85559E-03 Markov E=    -410.3204726     t=   368020.7
Qu      93849 E=     -410.3204511244 steps=  316 RMS= 0.86420E-03 Markov E=    -410.3204726     t=   368021.5
Qu      93850 E=     -394.0128906379 steps=  838 RMS= 0.82320E-03 Markov E=    -410.3204511     t=   368024.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      93851 E=     -406.1285224598 steps=  616 RMS= 0.88306E-03 Markov E=    -410.3204511     t=   368026.4
Qu      93852 E=     -405.9174995823 steps=  658 RMS= 0.89454E-03 Markov E=    -410.3204511     t=   368028.6
Qu      93853 E=     -389.6016876072 steps=  690 RMS= 0.85686E-03 Markov E=    -410.3204511     t=   368030.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93854  did not converge
Qu      93854 E=   919928.1117859894 steps= 6624 RMS= 0.84262E-02 Markov E=    -410.3204511     t=   368060.6
Qu      93855 E=     -406.4818249670 steps=  476 RMS= 0.97273E-03 Markov E=    -410.3204511     t=   368062.0
Qu      93856 E=     -390.8938761322 steps=  810 RMS= 0.96127E-03 Markov E=    -410.3204511     t=   368064.8
Qu      93857 E=     -406.2852831845 steps=  445 RMS= 0.84681E-03 Markov E=    -410.3204511     t=   368066.0
Qu      93858 E=     -393.0071729738 steps=  476 RMS= 0.99939E-03 Markov E=    -410.3204511     t=   368067.4
Qu      93859 E=     -410.3204599369 steps=  331 RMS= 0.98247E-03 Markov E=    -410.3204511     t=   368068.3
Qu      93860 E=     -409.8569298418 steps=  417 RMS= 0.88967E-03 Markov E=    -410.3204599     t=   368069.4
Qu      93861 E=     -393.5432016895 steps=  473 RMS= 0.91892E-03 Markov E=    -409.8569298     t=   368070.9
Qu      93862 E=     -405.8486946956 steps=  390 RMS= 0.80603E-03 Markov E=    -409.8569298     t=   368071.9
WARNING - Quench   93863  did not converge
Qu      93863 E=   609786.4390786771 steps=10000 RMS= 0.81326E-02 Markov E=    -405.8486947     t=   368117.5
Qu      93864 E=     -409.9074145011 steps=  718 RMS= 0.87759E-03 Markov E=    -405.8486947     t=   368120.0
Qu      93865 E=     -397.2388945440 steps=  458 RMS= 0.99995E-03 Markov E=    -409.9074145     t=   368121.3
Qu      93866 E=     -409.8569253457 steps=  528 RMS= 0.87686E-03 Markov E=    -409.9074145     t=   368123.0
WARNING - Quench   93867  did not converge
Qu      93867 E=  1740579.7792016360 steps=10000 RMS=  2.9344     Markov E=    -409.8569253     t=   368167.3
Qu      93868 E=     -395.2643801759 steps=  520 RMS= 0.95577E-03 Markov E=    -409.8569253     t=   368168.8
Qu      93869 E=     -395.1407491304 steps=  732 RMS= 0.95443E-03 Markov E=    -409.8569253     t=   368171.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93870  did not converge
Qu      93870 E=   563059.3810321192 steps= 3432 RMS= 0.82568E-02 Markov E=    -409.8569253     t=   368186.5
Qu      93871 E=     -389.5433512415 steps=  839 RMS= 0.89809E-03 Markov E=    -409.8569253     t=   368189.5
Qu      93872 E=     -399.3748571522 steps=  871 RMS= 0.76591E-03 Markov E=    -409.8569253     t=   368192.6
Qu      93873 E=     -409.8569163905 steps=  341 RMS= 0.97677E-03 Markov E=    -409.8569253     t=   368193.5
Qu      93874 E=     -406.3023916245 steps=  656 RMS= 0.95313E-03 Markov E=    -409.8569164     t=   368195.7
Qu      93875 E=     -400.6674650198 steps=  477 RMS= 0.99179E-03 Markov E=    -409.8569164     t=   368197.1
Qu      93876 E=     -403.8870896015 steps=  493 RMS= 0.98594E-03 Markov E=    -409.8569164     t=   368198.5
Qu      93877 E=     -405.8554932943 steps=  713 RMS= 0.92977E-03 Markov E=    -409.8569164     t=   368201.0
Qu      93878 E=     -405.4216399210 steps=  586 RMS= 0.87237E-03 Markov E=    -409.8569164     t=   368202.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93879  did not converge
Qu      93879 E=   407354.5532286045 steps= 5528 RMS= 0.73390E-02 Markov E=    -409.8569164     t=   368227.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93880  did not converge
Qu      93880 E=   919928.1104876783 steps= 9394 RMS= 0.12945E-01 Markov E=    -409.8569164     t=   368269.3
Qu      93881 E=     -405.8541071853 steps=  598 RMS= 0.96963E-03 Markov E=    -409.8569164     t=   368271.2
Qu      93882 E=     -405.8486686528 steps=  469 RMS= 0.87858E-03 Markov E=    -409.8569164     t=   368272.6
Qu      93883 E=     -393.5432092491 steps=  478 RMS= 0.96128E-03 Markov E=    -409.8569164     t=   368274.0
Qu      93884 E=     -391.7644712430 steps= 1041 RMS= 0.91349E-03 Markov E=    -409.8569164     t=   368277.9
Qu      93885 E=     -399.0565404492 steps=  589 RMS= 0.96593E-03 Markov E=    -409.8569164     t=   368279.7
Qu      93886 E=     -401.4796976258 steps=  534 RMS= 0.95423E-03 Markov E=    -409.8569164     t=   368281.4
Qu      93887 E=     -405.3034905606 steps=  909 RMS= 0.89496E-03 Markov E=    -409.8569164     t=   368284.5
Qu      93888 E=     -399.3702539434 steps=  714 RMS= 0.72679E-03 Markov E=    -409.8569164     t=   368287.0
Qu      93889 E=     -389.8677973328 steps=  735 RMS= 0.84645E-03 Markov E=    -409.8569164     t=   368289.5
Qu      93890 E=     -401.0914399283 steps=  746 RMS= 0.95186E-03 Markov E=    -409.8569164     t=   368291.9
Qu      93891 E=     -395.6188190713 steps=  693 RMS= 0.62114E-03 Markov E=    -409.8569164     t=   368294.3
Qu      93892 E=     -405.8487029710 steps=  475 RMS= 0.93951E-03 Markov E=    -409.8569164     t=   368295.7
Qu      93893 E=     -402.9011021404 steps=  658 RMS= 0.72835E-03 Markov E=    -409.8569164     t=   368297.9
Qu      93894 E=     -393.0072027587 steps=  537 RMS= 0.90781E-03 Markov E=    -409.8569164     t=   368299.5
WARNING - Quench   93895  did not converge
Qu      93895 E=   940251.1782319844 steps=10000 RMS=  5.7163     Markov E=    -409.8569164     t=   368344.5
Qu      93896 E=     -402.6749761714 steps=  470 RMS= 0.91713E-03 Markov E=    -409.8569164     t=   368345.9
Qu      93897 E=     -409.8569216364 steps=  321 RMS= 0.91729E-03 Markov E=    -409.8569164     t=   368346.7
Qu      93898 E=     -379.6035233602 steps=  766 RMS= 0.76964E-03 Markov E=    -409.8569216     t=   368349.3
Qu      93899 E=     -409.2358722480 steps=  373 RMS= 0.94526E-03 Markov E=    -409.8569216     t=   368350.3
Qu      93900 E=     -409.8569270095 steps=  431 RMS= 0.98629E-03 Markov E=    -409.8569216     t=   368351.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      93901 E=     -386.3359956687 steps=  679 RMS= 0.77481E-03 Markov E=    -409.8569270     t=   368353.9
Qu      93902 E=     -405.8487039136 steps=  494 RMS= 0.94879E-03 Markov E=    -409.8569270     t=   368355.4
Qu      93903 E=     -409.8569085714 steps=  279 RMS= 0.93981E-03 Markov E=    -409.8569270     t=   368356.0
Qu      93904 E=     -406.4818059418 steps=  590 RMS= 0.94638E-03 Markov E=    -409.8569086     t=   368358.0
Qu      93905 E=     -406.4817981270 steps=  438 RMS= 0.91568E-03 Markov E=    -406.4818059     t=   368359.2
Qu      93906 E=     -410.6492629393 steps=  584 RMS= 0.86560E-03 Markov E=    -406.4817981     t=   368361.1
Qu      93907 E=     -410.6492599440 steps=  473 RMS= 0.87697E-03 Markov E=    -410.6492629     t=   368362.5
Qu      93908 E=     -405.8489283259 steps=  657 RMS= 0.77435E-03 Markov E=    -410.6492599     t=   368364.7
Qu      93909 E=   147669.0280261018 steps= 3961 RMS= 0.83510E-03 Markov E=    -410.6492599     t=   368381.7
Qu      93910 E=     -391.1297951755 steps=  577 RMS= 0.85369E-03 Markov E=    -410.6492599     t=   368383.6
Qu      93911 E=     -406.4880732549 steps=  503 RMS= 0.85521E-03 Markov E=    -410.6492599     t=   368385.1
Qu      93912 E=     -396.0663363869 steps=  657 RMS= 0.90200E-03 Markov E=    -410.6492599     t=   368387.3
Qu      93913 E=     -405.5590343060 steps=  324 RMS= 0.87593E-03 Markov E=    -410.6492599     t=   368388.1
Qu      93914 E=     -406.4678752982 steps=  540 RMS= 0.71377E-03 Markov E=    -410.6492599     t=   368389.8
Qu      93915 E=     -400.5410593983 steps=  478 RMS= 0.88412E-03 Markov E=    -410.6492599     t=   368391.2
Qu      93916 E=     -410.6492657017 steps=  481 RMS= 0.99797E-03 Markov E=    -410.6492599     t=   368392.6
Qu      93917 E=     -400.5274083949 steps=  521 RMS= 0.90087E-03 Markov E=    -410.6492657     t=   368394.2
Qu      93918 E=     -406.4818181273 steps=  481 RMS= 0.92223E-03 Markov E=    -410.6492657     t=   368395.7
Qu      93919 E=     -396.9185551961 steps=  622 RMS= 0.96853E-03 Markov E=    -410.6492657     t=   368397.6
Qu      93920 E=     -385.2882223668 steps=  676 RMS= 0.95845E-03 Markov E=    -410.6492657     t=   368399.9
Qu      93921 E=     -410.6492440968 steps=  436 RMS= 0.91163E-03 Markov E=    -410.6492657     t=   368401.1
Qu      93922 E=     -397.4592701647 steps=  658 RMS= 0.48210E-03 Markov E=    -410.6492441     t=   368403.3
Qu      93923 E=     -406.4837246208 steps=  456 RMS= 0.87909E-03 Markov E=    -410.6492441     t=   368404.6
Qu      93924 E=     -410.6493099018 steps=  598 RMS= 0.91268E-03 Markov E=    -410.6492441     t=   368406.5
Qu      93925 E=     -410.6493078549 steps=  507 RMS= 0.99001E-03 Markov E=    -410.6493099     t=   368408.0
Qu      93926 E=     -405.8541835527 steps=  750 RMS= 0.98165E-03 Markov E=    -410.6493079     t=   368410.6
Qu      93927 E=     -398.1802588613 steps=  780 RMS= 0.73641E-03 Markov E=    -410.6493079     t=   368413.3
Qu      93928 E=     -406.4818132313 steps=  627 RMS= 0.93471E-03 Markov E=    -410.6493079     t=   368415.4
Qu      93929 E=     -410.6492510915 steps=  378 RMS= 0.97609E-03 Markov E=    -410.6493079     t=   368416.4
Qu      93930 E=     -406.4818171233 steps=  576 RMS= 0.75339E-03 Markov E=    -410.6492511     t=   368418.3
Qu      93931 E=     -398.1580646002 steps=  631 RMS= 0.91176E-03 Markov E=    -410.6492511     t=   368420.4
Qu      93932 E=   148760.7041077268 steps= 4939 RMS= 0.97968E-03 Markov E=    -410.6492511     t=   368440.9
Qu      93933 E=     -406.4817920638 steps=  446 RMS= 0.97649E-03 Markov E=    -410.6492511     t=   368442.2
Qu      93934 E=     -394.0390675524 steps=  559 RMS= 0.96136E-03 Markov E=    -410.6492511     t=   368443.9
Qu      93935 E=     -410.6492548921 steps=  419 RMS= 0.86000E-03 Markov E=    -410.6492511     t=   368445.1
Qu      93936 E=     -400.5307752350 steps=  592 RMS= 0.67227E-03 Markov E=    -410.6492549     t=   368447.0
Qu      93937 E=     -405.8486547918 steps=  788 RMS= 0.88565E-03 Markov E=    -410.6492549     t=   368449.7
Qu      93938 E=     -402.6366772723 steps=  523 RMS= 0.86995E-03 Markov E=    -410.6492549     t=   368451.3
Qu      93939 E=     -408.5878512844 steps=  500 RMS= 0.82237E-03 Markov E=    -410.6492549     t=   368452.8
Qu      93940 E=     -399.2035561932 steps=  475 RMS= 0.77439E-03 Markov E=    -408.5878513     t=   368454.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93941  did not converge
Qu      93941 E=   418586.7110307618 steps= 7897 RMS= 0.11728E-02 Markov E=    -408.5878513     t=   368489.3
Qu      93942 E=     -408.5878548803 steps=  414 RMS= 0.87341E-03 Markov E=    -408.5878513     t=   368490.5
Qu      93943 E=     -400.7130320073 steps=  502 RMS= 0.84847E-03 Markov E=    -408.5878549     t=   368492.0
Qu      93944 E=     -381.8006753499 steps=  726 RMS= 0.91784E-03 Markov E=    -408.5878549     t=   368494.5
Qu      93945 E=     -408.5878290731 steps=  331 RMS= 0.79651E-03 Markov E=    -408.5878549     t=   368495.3
Qu      93946 E=     2958.1640299539 steps=  682 RMS= 0.98045E-03 Markov E=    -408.5878291     t=   368497.6
Qu      93947 E=     -403.8052570947 steps=  347 RMS= 0.94611E-03 Markov E=    -408.5878291     t=   368498.5
Qu      93948 E=     -345.4920066618 steps=  584 RMS= 0.93686E-03 Markov E=    -408.5878291     t=   368500.3
Qu      93949 E=     -396.6677417741 steps=  607 RMS= 0.84134E-03 Markov E=    -408.5878291     t=   368502.3
Qu      93950 E=     -400.2944360337 steps=  667 RMS= 0.81951E-03 Markov E=    -408.5878291     t=   368504.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      93951 E=     -400.3690393975 steps=  423 RMS= 0.96948E-03 Markov E=    -408.5878291     t=   368505.6
Qu      93952 E=     -401.7968475303 steps=  582 RMS= 0.93997E-03 Markov E=    -408.5878291     t=   368507.5
Qu      93953 E=     -401.7969174497 steps=  416 RMS= 0.77594E-03 Markov E=    -408.5878291     t=   368508.6
Qu      93954 E=     -391.6997129792 steps=  763 RMS= 0.74320E-03 Markov E=    -408.5878291     t=   368511.2
Qu      93955 E=     -401.7969137084 steps=  625 RMS= 0.65561E-03 Markov E=    -408.5878291     t=   368513.3
Qu      93956 E=     -389.6988030677 steps=  671 RMS= 0.91475E-03 Markov E=    -408.5878291     t=   368515.4
Qu      93957 E=     -408.5878563078 steps=  381 RMS= 0.80893E-03 Markov E=    -408.5878291     t=   368516.5
Qu      93958 E=     -408.5878398788 steps=  393 RMS= 0.89925E-03 Markov E=    -408.5878563     t=   368517.5
Qu      93959 E=     -402.8795064937 steps=  516 RMS= 0.79804E-03 Markov E=    -408.5878399     t=   368519.1
Qu      93960 E=     -408.5878020486 steps=  397 RMS= 0.94957E-03 Markov E=    -408.5878399     t=   368520.2
Qu      93961 E=     -389.3971747068 steps=  595 RMS= 0.98515E-03 Markov E=    -408.5878020     t=   368522.0
Qu      93962 E=     -401.2782521001 steps=  502 RMS= 0.89080E-03 Markov E=    -408.5878020     t=   368523.5
Qu      93963 E=     -408.5877808912 steps=  291 RMS= 0.87572E-03 Markov E=    -408.5878020     t=   368524.2
Qu      93964 E=     -401.5990120038 steps=  369 RMS= 0.99001E-03 Markov E=    -408.5877809     t=   368525.2
Qu      93965 E=     -393.3973284195 steps=  540 RMS= 0.97133E-03 Markov E=    -408.5877809     t=   368526.8
Qu      93966 E=     -385.0307350264 steps=  670 RMS= 0.88989E-03 Markov E=    -408.5877809     t=   368529.1
Qu      93967 E=     -401.4224119640 steps=  489 RMS= 0.95085E-03 Markov E=    -408.5877809     t=   368530.5
Qu      93968 E=     -393.5898740963 steps=  725 RMS= 0.94640E-03 Markov E=    -408.5877809     t=   368533.0
Qu      93969 E=     -408.5410852960 steps=  327 RMS= 0.91839E-03 Markov E=    -408.5877809     t=   368533.8
Qu      93970 E=     -401.5990415050 steps=  557 RMS= 0.90979E-03 Markov E=    -408.5410853     t=   368535.5
Qu      93971 E=     -401.5990219153 steps=  383 RMS= 0.90758E-03 Markov E=    -408.5410853     t=   368536.5
Qu      93972 E=     -408.5878554758 steps=  363 RMS= 0.95439E-03 Markov E=    -408.5410853     t=   368537.5
Qu      93973 E=     -408.5878174696 steps=  346 RMS= 0.93262E-03 Markov E=    -408.5878555     t=   368538.4
Qu      93974 E=     -408.1895979408 steps=  627 RMS= 0.80064E-03 Markov E=    -408.5878175     t=   368540.4
Qu      93975 E=     -397.1860577412 steps=  471 RMS= 0.97469E-03 Markov E=    -408.1895979     t=   368541.8
Qu      93976 E=     -399.8385722134 steps=  618 RMS= 0.64875E-03 Markov E=    -408.1895979     t=   368543.8
Qu      93977 E=     -398.5366608979 steps=  450 RMS= 0.96599E-03 Markov E=    -408.1895979     t=   368545.1
Qu      93978 E=     -400.3935609020 steps=  437 RMS= 0.87145E-03 Markov E=    -408.1895979     t=   368546.3
Qu      93979 E=     -408.1896100042 steps=  361 RMS= 0.86855E-03 Markov E=    -408.1895979     t=   368547.2
Qu      93980 E=     -393.0533096807 steps=  661 RMS= 0.87562E-03 Markov E=    -408.1896100     t=   368549.4
Qu      93981 E=     -400.4008704850 steps=  685 RMS= 0.80987E-03 Markov E=    -408.1896100     t=   368551.7
Qu      93982 E=     3266.5581692025 steps=  830 RMS= 0.85113E-03 Markov E=    -408.1896100     t=   368554.7
Qu      93983 E=     -400.9978421191 steps=  728 RMS= 0.81216E-03 Markov E=    -408.1896100     t=   368557.2
Qu      93984 E=     -402.3049201010 steps=  575 RMS= 0.94986E-03 Markov E=    -400.9978421     t=   368559.0
Qu      93985 E=     -402.3048833119 steps=  378 RMS= 0.85671E-03 Markov E=    -402.3049201     t=   368560.0
Qu      93986 E=     2103.1419067755 steps=  470 RMS= 0.78910E-03 Markov E=    -402.3048833     t=   368561.4
Qu      93987 E=     3287.6587646959 steps=  923 RMS= 0.85614E-03 Markov E=    -402.3048833     t=   368564.7
Qu      93988 E=     -395.9155557886 steps=  645 RMS= 0.77268E-03 Markov E=    -402.3048833     t=   368566.8
Qu      93989 E=     -407.4908222485 steps=  751 RMS= 0.98928E-03 Markov E=    -402.3048833     t=   368569.4
Qu      93990 E=     -402.7085532035 steps=  634 RMS= 0.93024E-03 Markov E=    -407.4908222     t=   368571.5
Qu      93991 E=     -395.3415476745 steps=  455 RMS= 0.92085E-03 Markov E=    -407.4908222     t=   368572.7
Qu      93992 E=     -406.8328487144 steps=  436 RMS= 0.98482E-03 Markov E=    -407.4908222     t=   368574.0
Qu      93993 E=     2094.3117919699 steps=  452 RMS= 0.87458E-03 Markov E=    -406.8328487     t=   368575.3
Qu      93994 E=     -399.8163306750 steps=  676 RMS= 0.85308E-03 Markov E=    -406.8328487     t=   368577.5
Qu      93995 E=     -401.7400127639 steps=  611 RMS= 0.99687E-03 Markov E=    -406.8328487     t=   368579.5
Qu      93996 E=     -394.2253468216 steps=  659 RMS= 0.88386E-03 Markov E=    -406.8328487     t=   368581.7
Qu      93997 E=     -402.8874774368 steps=  582 RMS= 0.99417E-03 Markov E=    -406.8328487     t=   368583.6
Qu      93998 E=     -395.3415337613 steps=  413 RMS= 0.77092E-03 Markov E=    -406.8328487     t=   368584.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   93999  did not converge
Qu      93999 E=   406938.1893644602 steps= 6638 RMS= 0.30477E-02 Markov E=    -406.8328487     t=   368614.6
Qu      94000 E=     -394.1070131666 steps=  758 RMS= 0.80493E-03 Markov E=    -406.8328487     t=   368617.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      94001 E=     -409.0907490315 steps=  557 RMS= 0.92384E-03 Markov E=    -406.8328487     t=   368618.9
Qu      94002 E=     -409.0907695085 steps=  454 RMS= 0.95577E-03 Markov E=    -409.0907490     t=   368620.2
Qu      94003 E=     -409.0907516051 steps=  359 RMS= 0.93430E-03 Markov E=    -409.0907695     t=   368621.2
Qu      94004 E=     -409.0907570325 steps=  331 RMS= 0.82434E-03 Markov E=    -409.0907516     t=   368622.0
Qu      94005 E=     -389.0040686060 steps=  627 RMS= 0.98348E-03 Markov E=    -409.0907570     t=   368624.1
Qu      94006 E=     -405.1487085978 steps=  364 RMS= 0.82596E-03 Markov E=    -409.0907570     t=   368625.1
Qu      94007 E=     -401.0687479486 steps=  558 RMS= 0.97388E-03 Markov E=    -409.0907570     t=   368626.8
Qu      94008 E=     -399.8094940517 steps=  645 RMS= 0.92369E-03 Markov E=    -409.0907570     t=   368629.0
WARNING - Quench   94009  did not converge
Qu      94009 E=  1014861.9460777840 steps=10000 RMS=  6.9948     Markov E=    -409.0907570     t=   368673.8
Qu      94010 E=     -402.5209450606 steps=  733 RMS= 0.87954E-03 Markov E=    -409.0907570     t=   368676.4
Qu      94011 E=     -400.4917867370 steps=  503 RMS= 0.91065E-03 Markov E=    -409.0907570     t=   368677.9
Qu      94012 E=     -409.0907385329 steps=  348 RMS= 0.96019E-03 Markov E=    -409.0907570     t=   368678.8
Qu      94013 E=     -400.6526516847 steps=  511 RMS= 0.76050E-03 Markov E=    -409.0907385     t=   368680.3
Qu      94014 E=     -409.0907212392 steps=  328 RMS= 0.92060E-03 Markov E=    -409.0907385     t=   368681.2
Qu      94015 E=     -401.0688125476 steps=  542 RMS= 0.90127E-03 Markov E=    -409.0907212     t=   368682.8
Qu      94016 E=     -409.0907340662 steps=  349 RMS= 0.87095E-03 Markov E=    -409.0907212     t=   368683.7
Qu      94017 E=     -409.0907221442 steps=  335 RMS= 0.98333E-03 Markov E=    -409.0907341     t=   368684.6
Qu      94018 E=     -395.8411850942 steps=  602 RMS= 0.96595E-03 Markov E=    -409.0907221     t=   368686.6
Qu      94019 E=     -409.0907455516 steps=  368 RMS= 0.82948E-03 Markov E=    -409.0907221     t=   368687.5
Qu      94020 E=     -391.5458725944 steps=  868 RMS= 0.77179E-03 Markov E=    -409.0907456     t=   368690.5
Qu      94021 E=     -409.0907157219 steps=  301 RMS= 0.81773E-03 Markov E=    -409.0907456     t=   368691.3
Qu      94022 E=     -409.0907569780 steps=  409 RMS= 0.91864E-03 Markov E=    -409.0907157     t=   368692.4
Qu      94023 E=     -396.2546972728 steps=  707 RMS= 0.95525E-03 Markov E=    -409.0907570     t=   368694.8
Qu      94024 E=     -405.3689845994 steps=  413 RMS= 0.99228E-03 Markov E=    -409.0907570     t=   368696.0
Qu      94025 E=     -409.0907113419 steps=  343 RMS= 0.96963E-03 Markov E=    -409.0907570     t=   368696.9
Qu      94026 E=     -409.0907413173 steps=  371 RMS= 0.83680E-03 Markov E=    -409.0907113     t=   368697.9
Qu      94027 E=     -382.1931532339 steps=  730 RMS= 0.54648E-03 Markov E=    -409.0907413     t=   368700.3
Qu      94028 E=     -409.0907589327 steps=  372 RMS= 0.81930E-03 Markov E=    -409.0907413     t=   368701.3
Qu      94029 E=     -393.5216323209 steps=  766 RMS= 0.78125E-03 Markov E=    -409.0907589     t=   368703.9
Qu      94030 E=     -400.7687580291 steps=  677 RMS= 0.66208E-03 Markov E=    -409.0907589     t=   368706.2
Qu      94031 E=     -400.9066530392 steps=  644 RMS= 0.70256E-03 Markov E=    -409.0907589     t=   368708.3
Qu      94032 E=     -409.0953545971 steps=  401 RMS= 0.96334E-03 Markov E=    -409.0907589     t=   368709.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94033  did not converge
Qu      94033 E=   405176.6653090838 steps= 8089 RMS= 0.33887E-01 Markov E=    -409.0953546     t=   368745.4
Qu      94034 E=     -390.3370819652 steps=  650 RMS= 0.81541E-03 Markov E=    -409.0953546     t=   368747.5
Qu      94035 E=     -401.0687883216 steps=  446 RMS= 0.92190E-03 Markov E=    -409.0953546     t=   368748.8
Qu      94036 E=     -393.5215664647 steps=  598 RMS= 0.84383E-03 Markov E=    -409.0953546     t=   368750.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94037  did not converge
Qu      94037 E=   418580.2557392009 steps= 7037 RMS= 0.86614E-02 Markov E=    -409.0953546     t=   368782.3
Qu      94038 E=     2102.2267342005 steps= 1007 RMS= 0.87767E-03 Markov E=    -409.0953546     t=   368786.0
Qu      94039 E=     -404.8753866081 steps=  385 RMS= 0.82777E-03 Markov E=    -409.0953546     t=   368787.1
Qu      94040 E=     -405.3690146369 steps=  591 RMS= 0.93501E-03 Markov E=    -409.0953546     t=   368789.0
Qu      94041 E=     -383.7575974366 steps=  632 RMS= 0.97101E-03 Markov E=    -409.0953546     t=   368791.0
Qu      94042 E=     1190.3341188619 steps=  633 RMS= 0.90680E-03 Markov E=    -409.0953546     t=   368793.1
Qu      94043 E=     -405.3690089890 steps=  485 RMS= 0.98578E-03 Markov E=    -409.0953546     t=   368794.5
Qu      94044 E=     -401.0688121950 steps=  487 RMS= 0.98037E-03 Markov E=    -409.0953546     t=   368796.0
Qu      94045 E=     -397.6260787698 steps=  383 RMS= 0.79827E-03 Markov E=    -409.0953546     t=   368797.0
Qu      94046 E=     -397.1607117237 steps=  667 RMS= 0.85011E-03 Markov E=    -409.0953546     t=   368799.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94047  did not converge
Qu      94047 E=   563060.7626554189 steps= 5693 RMS= 0.10637E-01 Markov E=    -409.0953546     t=   368824.8
Qu      94048 E=     -393.2203341710 steps=  851 RMS= 0.91672E-03 Markov E=    -409.0953546     t=   368827.6
Qu      94049 E=     -400.6526221528 steps=  632 RMS= 0.70653E-03 Markov E=    -409.0953546     t=   368829.7
Qu      94050 E=     -405.3689959511 steps=  742 RMS= 0.79785E-03 Markov E=    -409.0953546     t=   368832.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      94051 E=     -409.0907575794 steps=  380 RMS= 0.94274E-03 Markov E=    -409.0953546     t=   368833.3
Qu      94052 E=     -402.7077884305 steps=  494 RMS= 0.94736E-03 Markov E=    -409.0907576     t=   368834.8
Qu      94053 E=     -404.4659219894 steps=  414 RMS= 0.92032E-03 Markov E=    -409.0907576     t=   368836.0
Qu      94054 E=     -399.0729380302 steps=  498 RMS= 0.93752E-03 Markov E=    -404.4659220     t=   368837.5
Qu      94055 E=     -404.4659131168 steps=  324 RMS= 0.75818E-03 Markov E=    -404.4659220     t=   368838.3
Qu      94056 E=     -404.4659017267 steps=  346 RMS= 0.88406E-03 Markov E=    -404.4659131     t=   368839.2
Qu      94057 E=     -393.2880953035 steps=  670 RMS= 0.86910E-03 Markov E=    -404.4659017     t=   368841.4
Qu      94058 E=     -395.1658292793 steps=  427 RMS= 0.93455E-03 Markov E=    -404.4659017     t=   368842.6
Qu      94059 E=     -404.4658936872 steps=  314 RMS= 0.90727E-03 Markov E=    -404.4659017     t=   368843.4
Qu      94060 E=     -398.6896619168 steps=  474 RMS= 0.74463E-03 Markov E=    -404.4658937     t=   368844.8
Qu      94061 E=     -405.7699607423 steps=  377 RMS= 0.84743E-03 Markov E=    -404.4658937     t=   368845.8
Qu      94062 E=     -400.3185517302 steps=  403 RMS= 0.90059E-03 Markov E=    -405.7699607     t=   368846.9
Qu      94063 E=     -397.4386944081 steps=  633 RMS= 0.95472E-03 Markov E=    -405.7699607     t=   368849.0
Qu      94064 E=     -401.2562635294 steps=  382 RMS= 0.90344E-03 Markov E=    -405.7699607     t=   368850.0
Qu      94065 E=     -395.2234803602 steps=  439 RMS= 0.96511E-03 Markov E=    -405.7699607     t=   368851.3
Qu      94066 E=     -397.4388207421 steps=  664 RMS= 0.91739E-03 Markov E=    -405.7699607     t=   368853.5
Qu      94067 E=     -405.7699558801 steps=  355 RMS= 0.84595E-03 Markov E=    -405.7699607     t=   368854.4
Qu      94068 E=     -405.3690013023 steps=  464 RMS= 0.98991E-03 Markov E=    -405.7699559     t=   368855.8
Qu      94069 E=     -401.0689074573 steps=  515 RMS= 0.97875E-03 Markov E=    -405.3690013     t=   368857.3
Qu      94070 E=     -401.0688169252 steps=  575 RMS= 0.82582E-03 Markov E=    -405.3690013     t=   368859.2
Qu      94071 E=     -399.0429122824 steps=  808 RMS= 0.95203E-03 Markov E=    -405.3690013     t=   368861.9
Qu      94072 E=     -399.6998282282 steps=  666 RMS= 0.95400E-03 Markov E=    -405.3690013     t=   368864.1
Qu      94073 E=     -401.0687922173 steps=  418 RMS= 0.91200E-03 Markov E=    -405.3690013     t=   368865.3
Qu      94074 E=     -401.4068075885 steps=  390 RMS= 0.83849E-03 Markov E=    -405.3690013     t=   368866.3
Qu      94075 E=     -393.9041187442 steps=  514 RMS= 0.97045E-03 Markov E=    -405.3690013     t=   368867.9
Qu      94076 E=     -393.9588152085 steps=  621 RMS= 0.91474E-03 Markov E=    -405.3690013     t=   368869.9
Qu      94077 E=     -401.0687892194 steps=  408 RMS= 0.85597E-03 Markov E=    -405.3690013     t=   368871.0
Qu      94078 E=     -405.3690180989 steps=  570 RMS= 0.86301E-03 Markov E=    -405.3690013     t=   368872.9
Qu      94079 E=     2976.0097868485 steps=  669 RMS= 0.99714E-03 Markov E=    -405.3690181     t=   368875.1
Qu      94080 E=     -405.3689968581 steps=  330 RMS= 0.87455E-03 Markov E=    -405.3690181     t=   368876.0
Qu      94081 E=     -405.1487100064 steps=  389 RMS= 0.89260E-03 Markov E=    -405.3689969     t=   368877.0
Qu      94082 E=     -393.8963775475 steps=  725 RMS= 0.77585E-03 Markov E=    -405.3689969     t=   368879.5
Qu      94083 E=     -405.3689584089 steps=  366 RMS= 0.99527E-03 Markov E=    -405.3689969     t=   368880.4
Qu      94084 E=     -408.6652169467 steps=  331 RMS= 0.94072E-03 Markov E=    -405.3689584     t=   368881.3
Qu      94085 E=     -402.8801202566 steps=  403 RMS= 0.98610E-03 Markov E=    -408.6652169     t=   368882.4
Qu      94086 E=     -408.3625782987 steps=  706 RMS= 0.86280E-03 Markov E=    -408.6652169     t=   368884.7
Qu      94087 E=     -396.9064583301 steps=  899 RMS= 0.95328E-03 Markov E=    -408.3625783     t=   368888.0
Qu      94088 E=     -402.9595887886 steps=  487 RMS= 0.86838E-03 Markov E=    -408.3625783     t=   368889.4
Qu      94089 E=     -402.9698845521 steps=  400 RMS= 0.90453E-03 Markov E=    -408.3625783     t=   368890.5
Qu      94090 E=     2925.3620123828 steps=  767 RMS= 0.81084E-03 Markov E=    -408.3625783     t=   368893.1
Qu      94091 E=     -401.2980411310 steps=  546 RMS= 0.69401E-03 Markov E=    -408.3625783     t=   368894.8
Qu      94092 E=     -400.4755093345 steps=  477 RMS= 0.87128E-03 Markov E=    -408.3625783     t=   368896.2
Qu      94093 E=     -402.8801155847 steps=  481 RMS= 0.94237E-03 Markov E=    -408.3625783     t=   368897.6
Qu      94094 E=     -392.8312729247 steps=  618 RMS= 0.92913E-03 Markov E=    -408.3625783     t=   368899.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94095  did not converge
Qu      94095 E=   418584.1408790129 steps= 7930 RMS= 0.62406E-02 Markov E=    -408.3625783     t=   368934.7
Qu      94096 E=     -399.7811173940 steps=  377 RMS= 0.93404E-03 Markov E=    -408.3625783     t=   368935.7
Qu      94097 E=     -408.6652136453 steps=  702 RMS= 0.95436E-03 Markov E=    -408.3625783     t=   368938.1
Qu      94098 E=     -407.4079929569 steps=  420 RMS= 0.98528E-03 Markov E=    -408.6652136     t=   368939.3
Qu      94099 E=     -404.4454440100 steps=  388 RMS= 0.90141E-03 Markov E=    -408.6652136     t=   368940.4
Qu      94100 E=     -402.8800629618 steps=  368 RMS= 0.90976E-03 Markov E=    -408.6652136     t=   368941.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      94101 E=     -399.0425434550 steps= 1012 RMS= 0.80115E-03 Markov E=    -408.6652136     t=   368945.1
Qu      94102 E=     -408.6652617012 steps=  385 RMS= 0.79631E-03 Markov E=    -408.6652136     t=   368946.1
Qu      94103 E=     -408.6652466550 steps=  354 RMS= 0.87978E-03 Markov E=    -408.6652617     t=   368947.0
Qu      94104 E=     -399.7810978386 steps=  389 RMS= 0.92171E-03 Markov E=    -408.6652467     t=   368948.1
Qu      94105 E=     -408.6652575176 steps=  646 RMS= 0.99635E-03 Markov E=    -408.6652467     t=   368950.2
Qu      94106 E=     -402.9663886072 steps=  426 RMS= 0.90468E-03 Markov E=    -408.6652575     t=   368951.4
Qu      94107 E=     -397.2210038409 steps=  847 RMS= 0.75562E-03 Markov E=    -408.6652575     t=   368954.4
Qu      94108 E=     -395.5308956457 steps=  839 RMS= 0.99454E-03 Markov E=    -408.6652575     t=   368957.4
Qu      94109 E=     -400.4756141785 steps=  469 RMS= 0.87973E-03 Markov E=    -408.6652575     t=   368958.7
Qu      94110 E=     2958.6325636682 steps=  411 RMS= 0.83529E-03 Markov E=    -408.6652575     t=   368959.9
Qu      94111 E=     -402.9699003978 steps=  551 RMS= 0.81418E-03 Markov E=    -408.6652575     t=   368961.6
Qu      94112 E=     -402.8801203505 steps=  436 RMS= 0.98869E-03 Markov E=    -408.6652575     t=   368962.8
Qu      94113 E=     -408.6652629150 steps=  454 RMS= 0.97855E-03 Markov E=    -408.6652575     t=   368964.1
Qu      94114 E=     -402.8801268429 steps=  606 RMS= 0.73609E-03 Markov E=    -408.6652629     t=   368966.1
Qu      94115 E=     -403.3214100396 steps=  454 RMS= 0.95203E-03 Markov E=    -408.6652629     t=   368967.4
Qu      94116 E=     -402.8801237279 steps=  545 RMS= 0.97992E-03 Markov E=    -408.6652629     t=   368969.1
Qu      94117 E=     -408.6652455078 steps=  365 RMS= 0.91278E-03 Markov E=    -408.6652629     t=   368970.1
Qu      94118 E=     -408.6652583427 steps=  395 RMS= 0.69270E-03 Markov E=    -408.6652455     t=   368971.2
Qu      94119 E=     -402.8801145199 steps=  576 RMS= 0.94752E-03 Markov E=    -408.6652583     t=   368973.0
Qu      94120 E=     -399.7499711758 steps=  825 RMS= 0.77597E-03 Markov E=    -408.6652583     t=   368976.0
Qu      94121 E=     -399.0423924408 steps=  730 RMS= 0.98013E-03 Markov E=    -408.6652583     t=   368978.4
Qu      94122 E=     -399.7810393193 steps=  709 RMS= 0.93045E-03 Markov E=    -408.6652583     t=   368980.9
Qu      94123 E=     -397.8289374864 steps=  668 RMS= 0.98932E-03 Markov E=    -408.6652583     t=   368983.2
Qu      94124 E=     -402.9698904147 steps=  480 RMS= 0.98758E-03 Markov E=    -408.6652583     t=   368984.6
Qu      94125 E=     -402.8800907936 steps=  596 RMS= 0.88681E-03 Markov E=    -408.6652583     t=   368986.5
Qu      94126 E=     -397.8709804187 steps=  583 RMS= 0.87458E-03 Markov E=    -408.6652583     t=   368988.4
Qu      94127 E=     -400.4756087499 steps=  554 RMS= 0.91351E-03 Markov E=    -408.6652583     t=   368990.1
Qu      94128 E=     -408.6652610822 steps=  526 RMS= 0.71361E-03 Markov E=    -408.6652583     t=   368991.8
Qu      94129 E=     -400.4755177621 steps=  562 RMS= 0.71958E-03 Markov E=    -408.6652611     t=   368993.5
Qu      94130 E=     -402.8800882316 steps=  587 RMS= 0.77849E-03 Markov E=    -408.6652611     t=   368995.5
Qu      94131 E=     -396.9063283395 steps=  633 RMS= 0.94591E-03 Markov E=    -408.6652611     t=   368997.5
Qu      94132 E=     -408.6652550131 steps=  458 RMS= 0.82335E-03 Markov E=    -408.6652611     t=   368998.9
Qu      94133 E=     -399.7499637570 steps=  395 RMS= 0.82329E-03 Markov E=    -408.6652550     t=   368999.9
Qu      94134 E=     -408.6652550498 steps=  622 RMS= 0.90080E-03 Markov E=    -408.6652550     t=   369002.0
Qu      94135 E=     -408.6652574247 steps=  422 RMS= 0.89510E-03 Markov E=    -408.6652550     t=   369003.1
Qu      94136 E=     -400.1004002741 steps=  393 RMS= 0.85239E-03 Markov E=    -408.6652574     t=   369004.2
Qu      94137 E=     -408.6652613832 steps=  344 RMS= 0.95682E-03 Markov E=    -408.6652574     t=   369005.1
Qu      94138 E=     -402.6566754387 steps=  348 RMS= 0.99136E-03 Markov E=    -408.6652614     t=   369006.0
Qu      94139 E=     -408.6652496318 steps=  339 RMS= 0.97476E-03 Markov E=    -408.6652614     t=   369006.9
Qu      94140 E=     -408.6652513159 steps=  436 RMS= 0.96703E-03 Markov E=    -408.6652496     t=   369008.1
Qu      94141 E=     -408.6652465799 steps=  467 RMS= 0.78023E-03 Markov E=    -408.6652513     t=   369009.5
Qu      94142 E=     -408.6652625030 steps=  355 RMS= 0.81979E-03 Markov E=    -408.6652466     t=   369010.4
Qu      94143 E=     -402.8801280780 steps=  654 RMS= 0.98817E-03 Markov E=    -408.6652625     t=   369012.6
Qu      94144 E=     -392.9381227003 steps=  576 RMS= 0.81833E-03 Markov E=    -408.6652625     t=   369014.4
Qu      94145 E=     -394.6797261496 steps=  775 RMS= 0.92075E-03 Markov E=    -408.6652625     t=   369017.1
Qu      94146 E=     -399.0430911474 steps=  626 RMS= 0.73606E-03 Markov E=    -408.6652625     t=   369019.1
Qu      94147 E=   147634.6939017631 steps= 4182 RMS= 0.98286E-03 Markov E=    -408.6652625     t=   369037.5
Qu      94148 E=     -408.6652166267 steps=  423 RMS= 0.95924E-03 Markov E=    -408.6652625     t=   369038.7
Qu      94149 E=     -389.1238611444 steps=  780 RMS= 0.59246E-03 Markov E=    -408.6652166     t=   369041.3
Qu      94150 E=     -397.7365368814 steps=  502 RMS= 0.84499E-03 Markov E=    -408.6652166     t=   369042.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      94151 E=     -393.5896022901 steps=  646 RMS= 0.80589E-03 Markov E=    -408.6652166     t=   369044.9
Qu      94152 E=     -402.8801008411 steps=  377 RMS= 0.82970E-03 Markov E=    -408.6652166     t=   369045.9
Qu      94153 E=     -402.6566732534 steps=  422 RMS= 0.67890E-03 Markov E=    -408.6652166     t=   369047.1
Qu      94154 E=     -400.9261674932 steps=  430 RMS= 0.98357E-03 Markov E=    -402.6566733     t=   369048.2
Qu      94155 E=     -399.0425306116 steps=  616 RMS= 0.93952E-03 Markov E=    -400.9261675     t=   369050.2
Qu      94156 E=     -399.0424207757 steps=  381 RMS= 0.87831E-03 Markov E=    -399.0425306     t=   369051.2
Qu      94157 E=     -399.0425276952 steps=  504 RMS= 0.95392E-03 Markov E=    -399.0424208     t=   369052.7
Qu      94158 E=     -399.0423517340 steps=  384 RMS= 0.87651E-03 Markov E=    -399.0425277     t=   369053.7
Qu      94159 E=     -399.0425148774 steps=  488 RMS= 0.78794E-03 Markov E=    -399.0423517     t=   369055.1
Qu      94160 E=     -399.0425173751 steps=  611 RMS= 0.81508E-03 Markov E=    -399.0425149     t=   369057.1
Qu      94161 E=     -399.0423598877 steps=  469 RMS= 0.70752E-03 Markov E=    -399.0425174     t=   369058.4
Qu      94162 E=     -399.0423293915 steps=  424 RMS= 0.99923E-03 Markov E=    -399.0423599     t=   369059.6
Qu      94163 E=     -391.4861096197 steps=  640 RMS= 0.91242E-03 Markov E=    -399.0423294     t=   369061.7
Qu      94164 E=     -399.0424100311 steps=  471 RMS= 0.92180E-03 Markov E=    -399.0423294     t=   369063.0
Qu      94165 E=     -399.0422930757 steps=  443 RMS= 0.95108E-03 Markov E=    -399.0424100     t=   369064.2
Qu      94166 E=     -399.0425036419 steps=  634 RMS= 0.87356E-03 Markov E=    -399.0422931     t=   369066.3
Qu      94167 E=     -399.0425308834 steps=  992 RMS= 0.92900E-03 Markov E=    -399.0425036     t=   369069.9
Qu      94168 E=     -399.0425275114 steps=  795 RMS= 0.98194E-03 Markov E=    -399.0425309     t=   369072.6
Qu      94169 E=     -399.0425054227 steps=  603 RMS= 0.88712E-03 Markov E=    -399.0425275     t=   369074.6
Qu      94170 E=     -399.0425382115 steps=  734 RMS= 0.83925E-03 Markov E=    -399.0425054     t=   369077.1
Qu      94171 E=     -399.0425121192 steps=  502 RMS= 0.68249E-03 Markov E=    -399.0425382     t=   369078.6
Qu      94172 E=     -395.5821370694 steps=  511 RMS= 0.75632E-03 Markov E=    -399.0425121     t=   369080.1
Qu      94173 E=     -399.0425252081 steps=  548 RMS= 0.82682E-03 Markov E=    -399.0425121     t=   369081.8
Qu      94174 E=     -399.0423983671 steps=  541 RMS= 0.89146E-03 Markov E=    -399.0425252     t=   369083.4
Qu      94175 E=     -399.0425249038 steps=  495 RMS= 0.66340E-03 Markov E=    -399.0423984     t=   369084.9
Qu      94176 E=     -399.0425077900 steps=  435 RMS= 0.87398E-03 Markov E=    -399.0425249     t=   369086.1
Qu      94177 E=     -399.0425074914 steps=  485 RMS= 0.79048E-03 Markov E=    -399.0425078     t=   369087.5
Qu      94178 E=     -399.8464006608 steps=  489 RMS= 0.94822E-03 Markov E=    -399.0425075     t=   369088.9
Qu      94179 E=     -399.8464109268 steps=  501 RMS= 0.96694E-03 Markov E=    -399.8464007     t=   369090.4
Qu      94180 E=     -399.8463689263 steps=  453 RMS= 0.80006E-03 Markov E=    -399.8464109     t=   369091.6
Qu      94181 E=     -380.8192493710 steps=  523 RMS= 0.72982E-03 Markov E=    -399.8463689     t=   369093.2
Qu      94182 E=     -399.8463328943 steps=  445 RMS= 0.95992E-03 Markov E=    -399.8463689     t=   369094.4
Qu      94183 E=     -399.8463948033 steps=  446 RMS= 0.77728E-03 Markov E=    -399.8463329     t=   369095.7
Qu      94184 E=     -399.8463685799 steps=  526 RMS= 0.98594E-03 Markov E=    -399.8463948     t=   369097.3
Qu      94185 E=     -392.3856798029 steps=  817 RMS= 0.93974E-03 Markov E=    -399.8463686     t=   369100.0
Qu      94186 E=     -399.8462768871 steps=  451 RMS= 0.98974E-03 Markov E=    -399.8463686     t=   369101.3
Qu      94187 E=     -400.4529410953 steps=  458 RMS= 0.70399E-03 Markov E=    -399.8462769     t=   369102.6
Qu      94188 E=     -399.8463749797 steps=  470 RMS= 0.98332E-03 Markov E=    -400.4529411     t=   369103.9
Qu      94189 E=     -400.4473826007 steps=  470 RMS= 0.96673E-03 Markov E=    -399.8463750     t=   369105.3
Qu      94190 E=     -401.6619962687 steps=  369 RMS= 0.73409E-03 Markov E=    -400.4473826     t=   369106.3
Qu      94191 E=     -403.3214047098 steps=  478 RMS= 0.90049E-03 Markov E=    -401.6619963     t=   369107.7
Qu      94192 E=     -398.9301428271 steps=  535 RMS= 0.97183E-03 Markov E=    -403.3214047     t=   369109.3
Qu      94193 E=     -398.9301480100 steps=  503 RMS= 0.98826E-03 Markov E=    -398.9301428     t=   369110.8
Qu      94194 E=     -398.9301429329 steps=  517 RMS= 0.82749E-03 Markov E=    -398.9301480     t=   369112.3
Qu      94195 E=     -393.7179215240 steps=  793 RMS= 0.89107E-03 Markov E=    -398.9301429     t=   369114.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94196  did not converge
Qu      94196 E=   971351.0188683567 steps= 7105 RMS= 0.63023E-01 Markov E=    -398.9301429     t=   369145.9
Qu      94197 E=     -398.9300523228 steps=  465 RMS= 0.94875E-03 Markov E=    -398.9301429     t=   369147.2
Qu      94198 E=     -397.7011547145 steps=  638 RMS= 0.95325E-03 Markov E=    -398.9300523     t=   369149.2
Qu      94199 E=     -397.7010896025 steps=  472 RMS= 0.95727E-03 Markov E=    -397.7011547     t=   369150.6
Qu      94200 E=     3265.1410868774 steps=  674 RMS= 0.78874E-03 Markov E=    -397.7010896     t=   369152.8
Acceptance ratio for previous     50 steps=  0.8200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      94201 E=     -397.7010883918 steps=  588 RMS= 0.62383E-03 Markov E=    -397.7010896     t=   369154.8
Qu      94202 E=     -397.7011034821 steps=  572 RMS= 0.73635E-03 Markov E=    -397.7010884     t=   369156.5
Qu      94203 E=     -394.0846388797 steps=  601 RMS= 0.87397E-03 Markov E=    -397.7011035     t=   369158.4
Qu      94204 E=     -397.7010664548 steps=  535 RMS= 0.88804E-03 Markov E=    -397.7011035     t=   369160.1
Qu      94205 E=     -397.9944554110 steps=  372 RMS= 0.99043E-03 Markov E=    -397.7010665     t=   369161.0
Qu      94206 E=     -397.9945783524 steps=  816 RMS= 0.90431E-03 Markov E=    -397.9944554     t=   369163.8
Qu      94207 E=     -397.9945910855 steps=  803 RMS= 0.78342E-03 Markov E=    -397.9945784     t=   369166.6
Qu      94208 E=     -397.9945675033 steps=  414 RMS= 0.83950E-03 Markov E=    -397.9945911     t=   369167.7
Qu      94209 E=     -397.9945338910 steps=  481 RMS= 0.92713E-03 Markov E=    -397.9945675     t=   369169.1
Qu      94210 E=     -397.9945622126 steps=  799 RMS= 0.98981E-03 Markov E=    -397.9945339     t=   369171.9
Qu      94211 E=     -397.9945307336 steps=  629 RMS= 0.85742E-03 Markov E=    -397.9945622     t=   369173.9
Qu      94212 E=     -397.9945790602 steps=  452 RMS= 0.98355E-03 Markov E=    -397.9945307     t=   369175.1
Qu      94213 E=     -397.2459766059 steps=  389 RMS= 0.94353E-03 Markov E=    -397.9945791     t=   369176.2
Qu      94214 E=     -397.2463229237 steps=  434 RMS= 0.82435E-03 Markov E=    -397.2459766     t=   369177.4
Qu      94215 E=     -397.2463415570 steps=  671 RMS= 0.85270E-03 Markov E=    -397.2463229     t=   369179.6
Qu      94216 E=     -397.2463578190 steps=  666 RMS= 0.80024E-03 Markov E=    -397.2463416     t=   369181.8
Qu      94217 E=     -399.3580410056 steps=  529 RMS= 0.98591E-03 Markov E=    -397.2463578     t=   369183.4
Qu      94218 E=     -400.0436575503 steps=  360 RMS= 0.95468E-03 Markov E=    -399.3580410     t=   369184.3
Qu      94219 E=     -391.2890961079 steps=  455 RMS= 0.88252E-03 Markov E=    -400.0436576     t=   369185.6
Qu      94220 E=     -406.7941983199 steps=  512 RMS= 0.87009E-03 Markov E=    -400.0436576     t=   369187.2
Qu      94221 E=     -406.7941818145 steps=  724 RMS= 0.99100E-03 Markov E=    -406.7941983     t=   369189.7
Qu      94222 E=     -406.7942001434 steps=  690 RMS= 0.60457E-03 Markov E=    -406.7941818     t=   369192.0
Qu      94223 E=     2104.5233346270 steps=  647 RMS= 0.90632E-03 Markov E=    -406.7942001     t=   369194.2
Qu      94224 E=     -396.8482095440 steps=  579 RMS= 0.90968E-03 Markov E=    -406.7942001     t=   369196.0
Qu      94225 E=     -400.0467532424 steps=  620 RMS= 0.71782E-03 Markov E=    -406.7942001     t=   369198.1
Qu      94226 E=     -398.2064688605 steps=  355 RMS= 0.69288E-03 Markov E=    -406.7942001     t=   369199.0
Qu      94227 E=     -401.1352413816 steps=  406 RMS= 0.96058E-03 Markov E=    -406.7942001     t=   369200.1
Qu      94228 E=     -391.4607057812 steps=  731 RMS= 0.75164E-03 Markov E=    -406.7942001     t=   369202.6
Qu      94229 E=     -391.7037883864 steps=  769 RMS= 0.68066E-03 Markov E=    -406.7942001     t=   369205.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94230  did not converge
Qu      94230 E=   564363.6534562359 steps= 7507 RMS= 0.62092E-02 Markov E=    -406.7942001     t=   369239.4
Qu      94231 E=     -400.0436456390 steps=  369 RMS= 0.85932E-03 Markov E=    -406.7942001     t=   369240.4
Qu      94232 E=     -398.2065478581 steps=  409 RMS= 0.98956E-03 Markov E=    -406.7942001     t=   369241.5
Qu      94233 E=     -406.5211468394 steps=  498 RMS= 0.74425E-03 Markov E=    -406.7942001     t=   369243.0
Qu      94234 E=     -407.0853873532 steps=  635 RMS= 0.87018E-03 Markov E=    -406.5211468     t=   369245.1
Qu      94235 E=     -401.5895953009 steps=  495 RMS= 0.70539E-03 Markov E=    -407.0853874     t=   369246.6
Qu      94236 E=     -402.6662968005 steps=  845 RMS= 0.80213E-03 Markov E=    -407.0853874     t=   369249.6
Qu      94237 E=     -393.6952794749 steps=  747 RMS= 0.38434E-03 Markov E=    -407.0853874     t=   369252.2
Qu      94238 E=     -398.7310991122 steps=  427 RMS= 0.87279E-03 Markov E=    -407.0853874     t=   369253.4
Qu      94239 E=     -387.5977745807 steps=  776 RMS= 0.73937E-03 Markov E=    -407.0853874     t=   369256.0
Qu      94240 E=     -397.2505455766 steps=  740 RMS= 0.82025E-03 Markov E=    -407.0853874     t=   369258.5
Qu      94241 E=     -407.9607785689 steps=  356 RMS= 0.96148E-03 Markov E=    -407.0853874     t=   369259.5
Qu      94242 E=     -382.6098863522 steps= 1219 RMS= 0.81402E-03 Markov E=    -407.9607786     t=   369264.1
Qu      94243 E=     -396.0753610007 steps=  868 RMS= 0.72781E-03 Markov E=    -407.9607786     t=   369267.1
Qu      94244 E=     -407.9608911635 steps=  426 RMS= 0.83415E-03 Markov E=    -407.9607786     t=   369268.3
Qu      94245 E=     -407.9631656543 steps=  901 RMS= 0.97685E-03 Markov E=    -407.9608912     t=   369271.6
Qu      94246 E=     -406.7776608141 steps=  391 RMS= 0.78667E-03 Markov E=    -407.9631657     t=   369272.7
Qu      94247 E=     -402.2199805751 steps=  547 RMS= 0.77359E-03 Markov E=    -407.9631657     t=   369274.4
Qu      94248 E=     -407.9608933352 steps=  945 RMS= 0.72150E-03 Markov E=    -407.9631657     t=   369277.9
Qu      94249 E=     -401.8533994772 steps=  615 RMS= 0.94190E-03 Markov E=    -407.9608933     t=   369279.9
Qu      94250 E=     -396.4159299688 steps=  677 RMS= 0.91297E-03 Markov E=    -407.9608933     t=   369282.2
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      94251 E=     -395.1810341518 steps=  743 RMS= 0.99572E-03 Markov E=    -407.9608933     t=   369284.7
Qu      94252 E=     -402.2199876384 steps=  475 RMS= 0.83424E-03 Markov E=    -407.9608933     t=   369286.1
Qu      94253 E=     -407.9608909123 steps=  439 RMS= 0.99736E-03 Markov E=    -407.9608933     t=   369287.4
Qu      94254 E=     -402.8934164219 steps=  556 RMS= 0.91541E-03 Markov E=    -407.9608909     t=   369289.1
Qu      94255 E=     -395.1809856460 steps=  787 RMS= 0.78514E-03 Markov E=    -407.9608909     t=   369291.9
Qu      94256 E=     -407.9608921628 steps=  536 RMS= 0.57677E-03 Markov E=    -407.9608909     t=   369293.5
Qu      94257 E=     -407.9608513983 steps=  822 RMS= 0.86738E-03 Markov E=    -407.9608922     t=   369296.4
Qu      94258 E=     -408.2203640455 steps=  744 RMS= 0.91370E-03 Markov E=    -407.9608514     t=   369299.0
Qu      94259 E=     -396.3955213526 steps=  670 RMS= 0.91285E-03 Markov E=    -408.2203640     t=   369301.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94260  did not converge
Qu      94260 E=   405173.0228943984 steps= 9308 RMS= 0.38341E-02 Markov E=    -408.2203640     t=   369342.2
Qu      94261 E=     -399.9848542399 steps=  599 RMS= 0.82002E-03 Markov E=    -408.2203640     t=   369344.2
Qu      94262 E=     -394.1136283816 steps=  648 RMS= 0.70938E-03 Markov E=    -408.2203640     t=   369346.4
Qu      94263 E=     -408.8518686063 steps=  420 RMS= 0.81588E-03 Markov E=    -408.2203640     t=   369347.6
Qu      94264 E=     -403.1477700947 steps=  477 RMS= 0.71290E-03 Markov E=    -408.8518686     t=   369349.0
Qu      94265 E=     2975.5693781327 steps=  840 RMS= 0.49958E-03 Markov E=    -408.8518686     t=   369352.0
Qu      94266 E=     -397.8756780619 steps=  746 RMS= 0.81775E-03 Markov E=    -408.8518686     t=   369354.6
Qu      94267 E=     -395.1054075224 steps=  749 RMS= 0.81470E-03 Markov E=    -408.8518686     t=   369357.1
Qu      94268 E=     -402.2311330491 steps=  573 RMS= 0.90257E-03 Markov E=    -408.8518686     t=   369359.0
Qu      94269 E=     -408.8518826095 steps=  359 RMS= 0.94085E-03 Markov E=    -408.8518686     t=   369360.0
Qu      94270 E=     -398.0415027901 steps=  634 RMS= 0.88007E-03 Markov E=    -408.8518826     t=   369362.1
Qu      94271 E=     -395.0206134085 steps=  781 RMS= 0.93564E-03 Markov E=    -408.8518826     t=   369364.8
Qu      94272 E=     -396.5504516033 steps=  469 RMS= 0.81701E-03 Markov E=    -408.8518826     t=   369366.1
Qu      94273 E=     -397.9372269445 steps=  499 RMS= 0.88621E-03 Markov E=    -408.8518826     t=   369367.6
Qu      94274 E=     -404.0725688597 steps=  466 RMS= 0.86427E-03 Markov E=    -408.8518826     t=   369369.0
Qu      94275 E=     -404.0921382821 steps=  368 RMS= 0.94373E-03 Markov E=    -408.8518826     t=   369369.9
Qu      94276 E=     -396.2839367052 steps=  527 RMS= 0.91559E-03 Markov E=    -408.8518826     t=   369371.5
Qu      94277 E=     -393.3255938177 steps=  758 RMS= 0.97158E-03 Markov E=    -408.8518826     t=   369374.1
Qu      94278 E=     -404.0921375934 steps=  412 RMS= 0.81276E-03 Markov E=    -408.8518826     t=   369375.3
Qu      94279 E=     -400.0637342204 steps=  689 RMS= 0.94936E-03 Markov E=    -408.8518826     t=   369377.6
Qu      94280 E=     -404.0921458899 steps=  415 RMS= 0.93156E-03 Markov E=    -408.8518826     t=   369378.8
Qu      94281 E=     -408.8518853471 steps=  463 RMS= 0.79206E-03 Markov E=    -408.8518826     t=   369380.1
Qu      94282 E=     -397.0595914408 steps=  828 RMS= 0.71568E-03 Markov E=    -408.8518853     t=   369383.0
Qu      94283 E=     -404.0921453907 steps=  404 RMS= 0.98294E-03 Markov E=    -408.8518853     t=   369384.2
Qu      94284 E=     -396.2339737423 steps=  620 RMS= 0.91047E-03 Markov E=    -408.8518853     t=   369386.2
Qu      94285 E=     -391.7806318876 steps=  834 RMS= 0.50949E-03 Markov E=    -408.8518853     t=   369389.1
Qu      94286 E=     -393.1349759035 steps=  605 RMS= 0.75074E-03 Markov E=    -408.8518853     t=   369391.1
Qu      94287 E=     -404.0921636753 steps=  548 RMS= 0.89987E-03 Markov E=    -408.8518853     t=   369392.8
Qu      94288 E=     -400.5508876022 steps=  430 RMS= 0.75909E-03 Markov E=    -408.8518853     t=   369394.0
Qu      94289 E=     -395.5970179364 steps=  771 RMS= 0.88261E-03 Markov E=    -408.8518853     t=   369396.7
Qu      94290 E=     -408.8518725077 steps=  375 RMS= 0.91515E-03 Markov E=    -408.8518853     t=   369397.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94291  did not converge
Qu      94291 E=   419329.8300847613 steps= 8029 RMS= 0.38551E-02 Markov E=    -408.8518725     t=   369433.2
Qu      94292 E=     -400.0637603712 steps=  762 RMS= 0.69963E-03 Markov E=    -408.8518725     t=   369435.9
Qu      94293 E=     -404.0921330161 steps=  494 RMS= 0.88656E-03 Markov E=    -408.8518725     t=   369437.3
Qu      94294 E=     -399.3670621860 steps=  845 RMS= 0.70564E-03 Markov E=    -408.8518725     t=   369440.3
Qu      94295 E=     -405.1091846574 steps=  502 RMS= 0.90033E-03 Markov E=    -408.8518725     t=   369441.9
Qu      94296 E=     -398.9824612682 steps=  698 RMS= 0.94701E-03 Markov E=    -408.8518725     t=   369444.3
Qu      94297 E=     -399.2283386608 steps=  666 RMS= 0.80096E-03 Markov E=    -408.8518725     t=   369446.5
Qu      94298 E=     -405.1091891399 steps=  508 RMS= 0.98038E-03 Markov E=    -408.8518725     t=   369448.0
Qu      94299 E=     -404.0921274243 steps=  497 RMS= 0.94937E-03 Markov E=    -408.8518725     t=   369449.5
Qu      94300 E=     -408.8518884365 steps=  476 RMS= 0.84682E-03 Markov E=    -408.8518725     t=   369451.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      94301 E=     -399.3119916650 steps=  460 RMS= 0.95332E-03 Markov E=    -408.8518884     t=   369452.4
Qu      94302 E=     -408.8451822193 steps=  389 RMS= 0.87822E-03 Markov E=    -408.8518884     t=   369453.4
Qu      94303 E=     -407.4456593366 steps=  353 RMS= 0.99052E-03 Markov E=    -408.8451822     t=   369454.3
Qu      94304 E=     -408.8518956945 steps=  348 RMS= 0.97201E-03 Markov E=    -408.8451822     t=   369455.2
Qu      94305 E=     -408.8518957050 steps=  506 RMS= 0.93800E-03 Markov E=    -408.8518957     t=   369456.8
Qu      94306 E=     -405.1091861858 steps=  452 RMS= 0.89588E-03 Markov E=    -408.8518957     t=   369458.1
Qu      94307 E=     -396.5504148605 steps=  506 RMS= 0.72317E-03 Markov E=    -408.8518957     t=   369459.6
Qu      94308 E=     2975.9790955623 steps=  948 RMS= 0.79621E-03 Markov E=    -408.8518957     t=   369463.1
Qu      94309 E=     -403.5359485911 steps=  443 RMS= 0.95076E-03 Markov E=    -408.8518957     t=   369464.4
Qu      94310 E=     -396.2339779381 steps=  594 RMS= 0.97405E-03 Markov E=    -408.8518957     t=   369466.3
Qu      94311 E=     -405.1091791132 steps=  674 RMS= 0.68425E-03 Markov E=    -408.8518957     t=   369468.6
Qu      94312 E=   147607.5443421971 steps= 4450 RMS= 0.76253E-03 Markov E=    -408.8518957     t=   369488.1
Qu      94313 E=     -404.5533843563 steps=  415 RMS= 0.91714E-03 Markov E=    -408.8518957     t=   369489.2
Qu      94314 E=     -394.9902039665 steps=  781 RMS= 0.83333E-03 Markov E=    -408.8518957     t=   369492.0
Qu      94315 E=     -408.3400335461 steps=  423 RMS= 0.75682E-03 Markov E=    -408.8518957     t=   369493.1
Qu      94316 E=     -396.2421360884 steps=  728 RMS= 0.44457E-03 Markov E=    -408.3400335     t=   369495.6
Qu      94317 E=     -395.5521136653 steps=  560 RMS= 0.98653E-03 Markov E=    -408.3400335     t=   369497.3
Qu      94318 E=     2095.1064941334 steps= 1150 RMS= 0.58242E-03 Markov E=    -408.3400335     t=   369501.6
Qu      94319 E=     -407.8743843859 steps=  488 RMS= 0.87885E-03 Markov E=    -408.3400335     t=   369503.1
Qu      94320 E=     -398.8730809913 steps=  393 RMS= 0.77903E-03 Markov E=    -407.8743844     t=   369504.2
Qu      94321 E=     -389.2634662880 steps=  739 RMS= 0.86895E-03 Markov E=    -407.8743844     t=   369506.7
Qu      94322 E=     -394.6832102430 steps=  545 RMS= 0.99230E-03 Markov E=    -407.8743844     t=   369508.4
Qu      94323 E=   147652.9888603940 steps= 3247 RMS= 0.98032E-03 Markov E=    -407.8743844     t=   369522.5
Qu      94324 E=     -399.4832485779 steps=  650 RMS= 0.72722E-03 Markov E=    -407.8743844     t=   369524.7
Qu      94325 E=     -407.8819624947 steps=  480 RMS= 0.95818E-03 Markov E=    -407.8743844     t=   369526.1
Qu      94326 E=     -408.2967467659 steps=  919 RMS= 0.78203E-03 Markov E=    -407.8819625     t=   369529.4
Qu      94327 E=     -401.8463683340 steps=  761 RMS= 0.76872E-03 Markov E=    -408.2967468     t=   369532.0
Qu      94328 E=     -391.1410365690 steps=  708 RMS= 0.93948E-03 Markov E=    -408.2967468     t=   369534.4
Qu      94329 E=     -401.8538479875 steps=  544 RMS= 0.86067E-03 Markov E=    -408.2967468     t=   369536.2
Qu      94330 E=     -410.4698525304 steps=  485 RMS= 0.89787E-03 Markov E=    -408.2967468     t=   369537.6
Qu      94331 E=     -406.2843254917 steps=  543 RMS= 0.65988E-03 Markov E=    -410.4698525     t=   369539.3
Qu      94332 E=     -407.3659474271 steps=  358 RMS= 0.84861E-03 Markov E=    -406.2843255     t=   369540.3
Qu      94333 E=     -402.0460040651 steps=  602 RMS= 0.99131E-03 Markov E=    -407.3659474     t=   369542.2
Qu      94334 E=     -407.3659605080 steps=  326 RMS= 0.77694E-03 Markov E=    -407.3659474     t=   369543.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94335  did not converge
Qu      94335 E=   557879.5643732619 steps= 4354 RMS= 0.52217E-02 Markov E=    -407.3659605     t=   369562.4
Qu      94336 E=     -407.8660915478 steps=  465 RMS= 0.96155E-03 Markov E=    -407.3659605     t=   369563.7
Qu      94337 E=   147669.3050877385 steps= 3738 RMS= 0.96699E-03 Markov E=    -407.8660915     t=   369580.1
Qu      94338 E=   147612.4197853101 steps= 3624 RMS= 0.78075E-03 Markov E=    -407.8660915     t=   369595.8
Qu      94339 E=     -401.8815431959 steps=  757 RMS= 0.91512E-03 Markov E=    -407.8660915     t=   369598.4
Qu      94340 E=     -402.9593452417 steps=  751 RMS= 0.88349E-03 Markov E=    -407.8660915     t=   369601.0
Qu      94341 E=     -407.8660872712 steps=  298 RMS= 0.92428E-03 Markov E=    -407.8660915     t=   369601.7
Qu      94342 E=     -407.8660916683 steps=  345 RMS= 0.93045E-03 Markov E=    -407.8660873     t=   369602.6
Qu      94343 E=     -407.9214075726 steps=  411 RMS= 0.92951E-03 Markov E=    -407.8660917     t=   369603.8
Qu      94344 E=     -404.6635783631 steps=  487 RMS= 0.95228E-03 Markov E=    -407.9214076     t=   369605.2
Qu      94345 E=     -404.1059696281 steps=  436 RMS= 0.99063E-03 Markov E=    -407.9214076     t=   369606.5
Qu      94346 E=     -399.4907922960 steps=  446 RMS= 0.94903E-03 Markov E=    -407.9214076     t=   369607.8
Qu      94347 E=     -400.7782245232 steps=  505 RMS= 0.94269E-03 Markov E=    -407.9214076     t=   369609.3
Qu      94348 E=   147605.5107865061 steps= 3833 RMS= 0.84226E-03 Markov E=    -407.9214076     t=   369625.8
Qu      94349 E=     -398.5855665367 steps=  434 RMS= 0.98769E-03 Markov E=    -407.9214076     t=   369627.1
Qu      94350 E=     -396.2201628776 steps=  807 RMS= 0.78074E-03 Markov E=    -407.9214076     t=   369629.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      94351 E=     -404.1059772922 steps=  438 RMS= 0.97996E-03 Markov E=    -407.9214076     t=   369631.2
Qu      94352 E=     -399.6998481290 steps=  376 RMS= 0.90789E-03 Markov E=    -407.9214076     t=   369632.2
Qu      94353 E=     -395.9520787529 steps=  477 RMS= 0.90939E-03 Markov E=    -407.9214076     t=   369633.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94354  did not converge
Qu      94354 E=   407373.7518728336 steps= 9132 RMS= 0.27951E-02 Markov E=    -407.9214076     t=   369685.1
Qu      94355 E=     -407.9214015211 steps=  315 RMS= 0.85852E-03 Markov E=    -407.9214076     t=   369686.0
Qu      94356 E=     -403.0297378226 steps=  672 RMS= 0.78844E-03 Markov E=    -407.9214015     t=   369688.7
Qu      94357 E=     -407.9214111381 steps=  373 RMS= 0.79899E-03 Markov E=    -407.9214015     t=   369689.8
Qu      94358 E=     -399.9196810693 steps=  632 RMS= 0.96356E-03 Markov E=    -407.9214111     t=   369692.2
Qu      94359 E=     -407.9213918501 steps=  303 RMS= 0.95848E-03 Markov E=    -407.9214111     t=   369693.0
Qu      94360 E=     -407.9213977522 steps=  316 RMS= 0.89782E-03 Markov E=    -407.9213919     t=   369693.9
Qu      94361 E=     -398.5855946159 steps=  408 RMS= 0.98281E-03 Markov E=    -407.9213978     t=   369695.2
Qu      94362 E=     -400.7792413844 steps=  574 RMS= 0.89228E-03 Markov E=    -407.9213978     t=   369697.2
Qu      94363 E=     -399.8882221253 steps=  442 RMS= 0.96012E-03 Markov E=    -407.9213978     t=   369698.7
Qu      94364 E=     -407.5139553945 steps=  578 RMS= 0.82798E-03 Markov E=    -407.9213978     t=   369700.8
Qu      94365 E=     -400.7771611647 steps=  721 RMS= 0.90561E-03 Markov E=    -407.5139554     t=   369703.6
Qu      94366 E=     -407.5139845867 steps=  429 RMS= 0.66074E-03 Markov E=    -407.5139554     t=   369704.9
Qu      94367 E=     -407.5139792992 steps=  339 RMS= 0.98882E-03 Markov E=    -407.5139846     t=   369705.9
Qu      94368 E=     -398.5855810769 steps=  405 RMS= 0.75118E-03 Markov E=    -407.5139793     t=   369707.1
Qu      94369 E=     -400.7782277487 steps=  527 RMS= 0.87550E-03 Markov E=    -407.5139793     t=   369708.9
Qu      94370 E=     -402.6676962322 steps=  609 RMS= 0.94520E-03 Markov E=    -407.5139793     t=   369711.2
Qu      94371 E=     -404.1059703578 steps=  388 RMS= 0.91675E-03 Markov E=    -407.5139793     t=   369712.4
Qu      94372 E=     -400.3213825642 steps=  790 RMS= 0.98545E-03 Markov E=    -407.5139793     t=   369715.6
Qu      94373 E=     -400.7781341809 steps=  661 RMS= 0.87032E-03 Markov E=    -407.5139793     t=   369718.2
Qu      94374 E=     -398.3991544822 steps=  480 RMS= 0.99652E-03 Markov E=    -407.5139793     t=   369719.7
Qu      94375 E=     -403.2640668026 steps=  484 RMS= 0.94840E-03 Markov E=    -407.5139793     t=   369721.4
Qu      94376 E=     -400.7782314525 steps=  431 RMS= 0.84625E-03 Markov E=    -407.5139793     t=   369722.7
Qu      94377 E=     -407.5139893170 steps=  529 RMS= 0.98074E-03 Markov E=    -407.5139793     t=   369724.7
Qu      94378 E=     -400.7778912607 steps=  698 RMS= 0.94721E-03 Markov E=    -407.5139893     t=   369727.5
Qu      94379 E=     -398.2673686321 steps=  383 RMS= 0.94338E-03 Markov E=    -407.5139893     t=   369728.6
Qu      94380 E=     -400.7784922612 steps=  745 RMS= 0.95290E-03 Markov E=    -407.5139893     t=   369731.6
Qu      94381 E=     -407.9213856733 steps=  321 RMS= 0.87956E-03 Markov E=    -407.5139893     t=   369732.5
Qu      94382 E=     -403.2640746421 steps=  423 RMS= 0.76786E-03 Markov E=    -407.9213857     t=   369733.8
Qu      94383 E=     -399.9196780236 steps=  480 RMS= 0.89208E-03 Markov E=    -407.9213857     t=   369735.4
Qu      94384 E=     -407.9213947715 steps=  299 RMS= 0.96395E-03 Markov E=    -407.9213857     t=   369736.2
Qu      94385 E=     -394.8246816553 steps=  744 RMS= 0.68832E-03 Markov E=    -407.9213948     t=   369739.3
Qu      94386 E=     -398.3991446451 steps=  527 RMS= 0.90042E-03 Markov E=    -407.9213948     t=   369741.1
Qu      94387 E=     -407.4593902783 steps=  361 RMS= 0.97105E-03 Markov E=    -407.9213948     t=   369742.2
Qu      94388 E=     -393.1610812261 steps=  704 RMS= 0.89473E-03 Markov E=    -407.4593903     t=   369745.0
newres> Moving current best minimum to position     10 in the AVOID list E=    -412.6709861    
newres> Energy has not improved since step    89387 - perturbing
newres> Reseeding via a short high temperature MD run
Qu      94389 E=     -397.4433426454 steps=  905 RMS= 0.89964E-03 Markov E=    -407.4593875     t=   369750.5
Qu      94390 E=     -403.6094853267 steps=  526 RMS= 0.91726E-03 Markov E=    -407.4593875     t=   369752.4
WARNING - Quench   94391  did not converge
Qu      94391 E=  1014866.4352661800 steps=10000 RMS=  2.4895     Markov E=    -407.4593875     t=   369806.5
Qu      94392 E=     -398.7997321352 steps=  501 RMS= 0.89529E-03 Markov E=    -407.4593875     t=   369808.2
Qu      94393 E=     -407.4593770812 steps=  326 RMS= 0.92626E-03 Markov E=    -407.4593875     t=   369809.1
Qu      94394 E=     3267.0347434988 steps=  671 RMS= 0.95294E-03 Markov E=    -407.4593771     t=   369811.7
Qu      94395 E=     -403.6044671973 steps=  433 RMS= 0.90667E-03 Markov E=    -407.4593771     t=   369813.1
Qu      94396 E=     -400.4336400776 steps=  487 RMS= 0.94455E-03 Markov E=    -407.4593771     t=   369814.8
Qu      94397 E=   147669.1177837590 steps= 4305 RMS= 0.88405E-03 Markov E=    -407.4593771     t=   369838.0
Qu      94398 E=     -396.6194448384 steps=  666 RMS= 0.88478E-03 Markov E=    -407.4593771     t=   369840.6
Qu      94399 E=     -382.3929627460 steps=  439 RMS= 0.98303E-03 Markov E=    -407.4593771     t=   369842.0
Qu      94400 E=     -396.0767521005 steps=  441 RMS= 0.98210E-03 Markov E=    -407.4593771     t=   369843.4
Acceptance ratio for previous     50 steps=  0.1538  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu      94401 E=     -407.1577631032 steps=  398 RMS= 0.96103E-03 Markov E=    -407.4593771     t=   369844.7
Qu      94402 E=     -407.1577528708 steps=  355 RMS= 0.96541E-03 Markov E=    -407.1577631     t=   369845.7
Qu      94403 E=     -402.8589997369 steps=  417 RMS= 0.98980E-03 Markov E=    -407.1577529     t=   369847.0
Qu      94404 E=     -407.4593911942 steps=  449 RMS= 0.93333E-03 Markov E=    -407.1577529     t=   369848.4
Qu      94405 E=     -405.5005643961 steps=  339 RMS= 0.86654E-03 Markov E=    -407.4593912     t=   369849.4
Qu      94406 E=     -400.4412707950 steps=  680 RMS= 0.99450E-03 Markov E=    -407.4593912     t=   369852.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94407  did not converge
Qu      94407 E=   557873.9313701591 steps= 6522 RMS= 0.47866E-02 Markov E=    -407.4593912     t=   369887.7
Qu      94408 E=     -400.7782401923 steps=  521 RMS= 0.84949E-03 Markov E=    -407.4593912     t=   369889.5
Qu      94409 E=     -407.4593812975 steps=  317 RMS= 0.97060E-03 Markov E=    -407.4593912     t=   369890.4
Qu      94410 E=     -399.2567737168 steps=  430 RMS= 0.95066E-03 Markov E=    -407.4593813     t=   369891.8
Qu      94411 E=     -400.4342483934 steps=  779 RMS= 0.84689E-03 Markov E=    -407.4593813     t=   369894.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94412  did not converge
Qu      94412 E=   605388.3070841723 steps= 6698 RMS= 0.10811E-01 Markov E=    -407.4593813     t=   369931.6
Qu      94413 E=     -407.4594018142 steps=  366 RMS= 0.99197E-03 Markov E=    -407.4593813     t=   369932.7
Qu      94414 E=     -398.2063490634 steps=  442 RMS= 0.82860E-03 Markov E=    -407.4594018     t=   369934.1
Qu      94415 E=     -407.4593852332 steps=  307 RMS= 0.95513E-03 Markov E=    -407.4594018     t=   369934.9
Qu      94416 E=     -403.2640728996 steps=  473 RMS= 0.86189E-03 Markov E=    -407.4593852     t=   369936.5
Qu      94417 E=     -398.2063161870 steps=  413 RMS= 0.88958E-03 Markov E=    -407.4593852     t=   369937.7
Qu      94418 E=     -385.6778604787 steps=  748 RMS= 0.89082E-03 Markov E=    -407.4593852     t=   369940.8
Qu      94419 E=     -403.6044623536 steps=  384 RMS= 0.88191E-03 Markov E=    -407.4593852     t=   369941.9
Qu      94420 E=     -407.4593963508 steps=  338 RMS= 0.94952E-03 Markov E=    -407.4593852     t=   369942.9
Qu      94421 E=     -407.4593970834 steps=  343 RMS= 0.96676E-03 Markov E=    -407.4593964     t=   369943.8
Qu      94422 E=     -399.1936021592 steps=  401 RMS= 0.99724E-03 Markov E=    -407.4593971     t=   369945.1
Qu      94423 E=     -399.6679876632 steps=  700 RMS= 0.93326E-03 Markov E=    -407.4593971     t=   369947.8
Qu      94424 E=     -400.4336398059 steps=  502 RMS= 0.88662E-03 Markov E=    -407.4593971     t=   369949.6
Qu      94425 E=     -407.4593838148 steps=  292 RMS= 0.88558E-03 Markov E=    -407.4593971     t=   369950.4
Qu      94426 E=     -395.6892795677 steps=  781 RMS= 0.98572E-03 Markov E=    -407.4593838     t=   369953.6
Qu      94427 E=     2975.2618436672 steps=  554 RMS= 0.79834E-03 Markov E=    -407.4593838     t=   369955.5
Qu      94428 E=     -400.4336471014 steps=  491 RMS= 0.81736E-03 Markov E=    -407.4593838     t=   369957.2
Qu      94429 E=     -407.4593871681 steps=  341 RMS= 0.84723E-03 Markov E=    -407.4593838     t=   369958.2
Qu      94430 E=     -407.4593962576 steps=  477 RMS= 0.77929E-03 Markov E=    -407.4593872     t=   369959.8
Qu      94431 E=     -394.9857666449 steps=  490 RMS= 0.97780E-03 Markov E=    -407.4593963     t=   369961.4
Qu      94432 E=     -403.6044682886 steps=  562 RMS= 0.96731E-03 Markov E=    -407.4593963     t=   369963.5
Qu      94433 E=     -402.8590350233 steps=  503 RMS= 0.92277E-03 Markov E=    -407.4593963     t=   369965.2
Qu      94434 E=     -397.7515004499 steps=  469 RMS= 0.91413E-03 Markov E=    -402.8590350     t=   369966.8
Qu      94435 E=     -407.4593951389 steps=  395 RMS= 0.98274E-03 Markov E=    -402.8590350     t=   369968.0
Qu      94436 E=     -407.4593998130 steps=  297 RMS= 0.86461E-03 Markov E=    -407.4593951     t=   369968.8
Qu      94437 E=     -407.4593904862 steps=  335 RMS= 0.88203E-03 Markov E=    -407.4593998     t=   369969.7
Qu      94438 E=     -407.4593817560 steps=  345 RMS= 0.97562E-03 Markov E=    -407.4593905     t=   369970.7
Qu      94439 E=     -407.4593883979 steps=  305 RMS= 0.94283E-03 Markov E=    -407.4593818     t=   369971.5
Qu      94440 E=     -407.4594012359 steps=  445 RMS= 0.72804E-03 Markov E=    -407.4593884     t=   369972.9
Qu      94441 E=     -407.4593946077 steps=  297 RMS= 0.92130E-03 Markov E=    -407.4594012     t=   369973.7
Qu      94442 E=     -400.4349675016 steps=  668 RMS= 0.82070E-03 Markov E=    -407.4593946     t=   369976.3
Qu      94443 E=     -398.7292750854 steps=  408 RMS= 0.99158E-03 Markov E=    -407.4593946     t=   369977.5
Qu      94444 E=     -389.3037564221 steps= 1079 RMS= 0.98660E-03 Markov E=    -407.4593946     t=   369982.3
Qu      94445 E=     -399.1900504827 steps=  356 RMS= 0.90937E-03 Markov E=    -407.4593946     t=   369983.3
Qu      94446 E=     -400.7850563651 steps=  745 RMS= 0.80425E-03 Markov E=    -407.4593946     t=   369986.3
Qu      94447 E=     -399.8829532865 steps=  647 RMS= 0.71819E-03 Markov E=    -407.4593946     t=   369988.7
Qu      94448 E=     -403.6044661231 steps=  379 RMS= 0.86306E-03 Markov E=    -407.4593946     t=   369989.9
Qu      94449 E=     -407.4593718177 steps=  304 RMS= 0.99113E-03 Markov E=    -407.4593946     t=   369990.7
Qu      94450 E=     2097.2640312460 steps=  897 RMS= 0.89675E-03 Markov E=    -407.4593718     t=   369994.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu      94451 E=     -407.4593586110 steps=  272 RMS= 0.98332E-03 Markov E=    -407.4593718     t=   369995.3
Qu      94452 E=     -407.5139876014 steps=  379 RMS= 0.93778E-03 Markov E=    -407.4593586     t=   369996.4
Qu      94453 E=     -402.6454042813 steps=  368 RMS= 0.84136E-03 Markov E=    -407.5139876     t=   369997.5
Qu      94454 E=     -407.5139781713 steps=  374 RMS= 0.70488E-03 Markov E=    -407.5139876     t=   369998.5
Qu      94455 E=     -400.7787592022 steps=  560 RMS= 0.99092E-03 Markov E=    -407.5139782     t=   370000.6
Qu      94456 E=     -394.0286488544 steps=  605 RMS= 0.85083E-03 Markov E=    -407.5139782     t=   370002.9
Qu      94457 E=     -400.7784397347 steps=  653 RMS= 0.86260E-03 Markov E=    -407.5139782     t=   370005.4
Qu      94458 E=     -400.1686449816 steps=  460 RMS= 0.97459E-03 Markov E=    -407.5139782     t=   370006.9
Qu      94459 E=     -407.5139972724 steps=  392 RMS= 0.94953E-03 Markov E=    -407.5139782     t=   370008.1
Qu      94460 E=     -398.2673287898 steps=  498 RMS= 0.97832E-03 Markov E=    -407.5139973     t=   370009.7
Qu      94461 E=     -393.2392602107 steps=  581 RMS= 0.88842E-03 Markov E=    -407.5139973     t=   370011.9
Qu      94462 E=     -409.4462509374 steps=  464 RMS= 0.90688E-03 Markov E=    -407.5139973     t=   370013.4
Qu      94463 E=     -406.2852767308 steps=  743 RMS= 0.90566E-03 Markov E=    -409.4462509     t=   370016.5
Qu      94464 E=     -409.4462454258 steps=  405 RMS= 0.96547E-03 Markov E=    -409.4462509     t=   370017.7
Qu      94465 E=     -406.2842872300 steps=  749 RMS= 0.93479E-03 Markov E=    -409.4462454     t=   370020.8
Qu      94466 E=     -405.4404663825 steps=  708 RMS= 0.73859E-03 Markov E=    -409.4462454     t=   370023.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94467  did not converge
Qu      94467 E=   557872.8247457562 steps= 6688 RMS= 0.16600E-01 Markov E=    -405.4404664     t=   370061.6
Qu      94468 E=     -403.7199959298 steps=  674 RMS= 0.95901E-03 Markov E=    -405.4404664     t=   370064.2
Qu      94469 E=     -405.1771673119 steps=  776 RMS= 0.99513E-03 Markov E=    -405.4404664     t=   370067.4
Qu      94470 E=     -405.4408660496 steps=  509 RMS= 0.89792E-03 Markov E=    -405.1771673     t=   370069.1
Qu      94471 E=     -405.4413105636 steps=  533 RMS= 0.80246E-03 Markov E=    -405.4408660     t=   370071.0
Qu      94472 E=     -405.4404836601 steps=  530 RMS= 0.82693E-03 Markov E=    -405.4413106     t=   370072.9
Qu      94473 E=   147667.4782674149 steps= 4133 RMS= 0.86213E-03 Markov E=    -405.4404837     t=   370094.9
Qu      94474 E=     -398.7954885704 steps=  427 RMS= 0.96483E-03 Markov E=    -405.4404837     t=   370096.3
Qu      94475 E=     -405.4404639845 steps=  410 RMS= 0.94101E-03 Markov E=    -405.4404837     t=   370097.5
Qu      94476 E=     -405.4404770891 steps=  666 RMS= 0.67745E-03 Markov E=    -405.4404640     t=   370100.1
Qu      94477 E=     -399.1713034807 steps=  426 RMS= 0.84693E-03 Markov E=    -405.4404771     t=   370101.5
Qu      94478 E=     -404.8057164780 steps=  540 RMS= 0.83242E-03 Markov E=    -405.4404771     t=   370103.4
Qu      94479 E=     -401.0662290760 steps=  435 RMS= 0.96391E-03 Markov E=    -404.8057165     t=   370104.8
Qu      94480 E=     -404.8061229985 steps=  624 RMS= 0.92770E-03 Markov E=    -404.8057165     t=   370107.2
Qu      94481 E=     -404.8057042842 steps=  478 RMS= 0.92059E-03 Markov E=    -404.8061230     t=   370108.9
Qu      94482 E=     -405.8034662397 steps=  590 RMS= 0.79451E-03 Markov E=    -404.8057043     t=   370111.1
Qu      94483 E=     -405.8034011206 steps=  379 RMS= 0.96314E-03 Markov E=    -405.8034662     t=   370112.2
Qu      94484 E=     -395.4258803819 steps=  657 RMS= 0.95625E-03 Markov E=    -405.8034011     t=   370114.7
Qu      94485 E=     -405.8034192298 steps=  328 RMS= 0.90270E-03 Markov E=    -405.8034011     t=   370115.7
Qu      94486 E=     -409.7447532379 steps=  486 RMS= 0.97473E-03 Markov E=    -405.8034192     t=   370117.3
Qu      94487 E=     -409.7447605225 steps=  363 RMS= 0.83642E-03 Markov E=    -409.7447532     t=   370118.4
Qu      94488 E=     -409.7447638344 steps=  380 RMS= 0.96836E-03 Markov E=    -409.7447605     t=   370119.5
Qu      94489 E=     -405.8034722830 steps=  647 RMS= 0.57751E-03 Markov E=    -409.7447638     t=   370122.0
Qu      94490 E=     -409.7447647221 steps=  465 RMS= 0.86846E-03 Markov E=    -409.7447638     t=   370123.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94491  did not converge
Qu      94491 E=   418575.2758311087 steps= 6456 RMS= 0.50399E-02 Markov E=    -409.7447647     t=   370158.5
Qu      94492 E=     -400.1688265843 steps=  677 RMS= 0.87723E-03 Markov E=    -409.7447647     t=   370161.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94493  did not converge
Qu      94493 E=   557869.0165695540 steps= 5232 RMS= 0.46636E-02 Markov E=    -409.7447647     t=   370189.9
Qu      94494 E=     -405.8106764182 steps=  705 RMS= 0.98492E-03 Markov E=    -409.7447647     t=   370192.7
Qu      94495 E=     -395.1297946185 steps=  423 RMS= 0.93665E-03 Markov E=    -409.7447647     t=   370194.1
Qu      94496 E=     -409.7447064207 steps=  370 RMS= 0.82548E-03 Markov E=    -409.7447647     t=   370195.1
Qu      94497 E=     -405.8034747290 steps=  545 RMS= 0.86212E-03 Markov E=    -409.7447064     t=   370197.1
Qu      94498 E=     -392.9181338324 steps=  690 RMS= 0.98742E-03 Markov E=    -409.7447064     t=   370199.8
Qu      94499 E=     -395.8194490343 steps=  472 RMS= 0.86283E-03 Markov E=    -409.7447064     t=   370201.4
Qu      94500 E=     -405.8034711402 steps=  510 RMS= 0.70221E-03 Markov E=    -409.7447064     t=   370203.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu      94501 E=     -397.5373140716 steps=  435 RMS= 0.87563E-03 Markov E=    -409.7447064     t=   370204.6
Qu      94502 E=     -405.8034240146 steps=  713 RMS= 0.81423E-03 Markov E=    -409.7447064     t=   370207.4
Qu      94503 E=     -409.7447462392 steps=  342 RMS= 0.89900E-03 Markov E=    -409.7447064     t=   370208.4
Qu      94504 E=     -409.7447662279 steps=  417 RMS= 0.92820E-03 Markov E=    -409.7447462     t=   370209.7
Qu      94505 E=     -388.3138574598 steps=  505 RMS= 0.96790E-03 Markov E=    -409.7447662     t=   370211.4
Qu      94506 E=     -400.2340868261 steps=  480 RMS= 0.98796E-03 Markov E=    -409.7447662     t=   370213.0
Qu      94507 E=     -405.8034682719 steps=  755 RMS= 0.86228E-03 Markov E=    -409.7447662     t=   370216.1
Qu      94508 E=     -405.8034689109 steps=  511 RMS= 0.68299E-03 Markov E=    -409.7447662     t=   370217.9
Qu      94509 E=     -387.8438319634 steps=  762 RMS= 0.90996E-03 Markov E=    -409.7447662     t=   370221.1
Qu      94510 E=     -390.0313734623 steps=  873 RMS= 0.65435E-03 Markov E=    -409.7447662     t=   370224.8
Qu      94511 E=     -393.7335652274 steps=  861 RMS= 0.85879E-03 Markov E=    -409.7447662     t=   370228.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94512  did not converge
Qu      94512 E=   407365.0604092662 steps= 4941 RMS= 0.50400E-02 Markov E=    -409.7447662     t=   370255.5
Qu      94513 E=     -406.5170243411 steps=  436 RMS= 0.89925E-03 Markov E=    -409.7447662     t=   370256.9
Qu      94514 E=     -409.7447658055 steps=  462 RMS= 0.85490E-03 Markov E=    -409.7447662     t=   370258.5
Qu      94515 E=     -409.7447653761 steps=  366 RMS= 0.86009E-03 Markov E=    -409.7447658     t=   370259.5
Qu      94516 E=     -397.6322273921 steps=  483 RMS= 0.94474E-03 Markov E=    -409.7447654     t=   370261.1
Qu      94517 E=     -405.8034571904 steps=  525 RMS= 0.87381E-03 Markov E=    -409.7447654     t=   370263.1
Qu      94518 E=     -399.2505908577 steps=  812 RMS= 0.71227E-03 Markov E=    -409.7447654     t=   370266.5
Qu      94519 E=     -405.8034703896 steps=  541 RMS= 0.98178E-03 Markov E=    -409.7447654     t=   370268.4
Qu      94520 E=     -405.0683625343 steps=  564 RMS= 0.90731E-03 Markov E=    -409.7447654     t=   370270.5
Qu      94521 E=     -409.7447180787 steps=  365 RMS= 0.99381E-03 Markov E=    -409.7447654     t=   370271.5
Qu      94522 E=     -409.7447607607 steps=  418 RMS= 0.88685E-03 Markov E=    -409.7447181     t=   370272.8
Qu      94523 E=     -409.7447703400 steps=  387 RMS= 0.68814E-03 Markov E=    -409.7447608     t=   370274.0
Qu      94524 E=     -405.8034205960 steps=  617 RMS= 0.77196E-03 Markov E=    -409.7447703     t=   370276.3
Qu      94525 E=     -394.2621089429 steps=  888 RMS= 0.85235E-03 Markov E=    -409.7447703     t=   370280.1
Qu      94526 E=     -406.5170268644 steps=  436 RMS= 0.99126E-03 Markov E=    -409.7447703     t=   370281.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94527  did not converge
Qu      94527 E=     -394.2088371673 steps=  994 RMS= 0.67699E-01 Markov E=    -409.7447703     t=   370285.8
Qu      94528 E=     -409.7447478502 steps=  326 RMS= 0.84293E-03 Markov E=    -409.7447703     t=   370286.7
Qu      94529 E=     -409.7447368209 steps=  354 RMS= 0.95982E-03 Markov E=    -409.7447479     t=   370287.7
Qu      94530 E=     3264.8487034635 steps= 1072 RMS= 0.62097E-03 Markov E=    -409.7447368     t=   370292.5
Qu      94531 E=     -404.8034533823 steps=  606 RMS= 0.97060E-03 Markov E=    -409.7447368     t=   370294.8
Qu      94532 E=     -409.7447297324 steps=  401 RMS= 0.98580E-03 Markov E=    -409.7447368     t=   370296.1
Qu      94533 E=     -409.7446229595 steps=  293 RMS= 0.89321E-03 Markov E=    -409.7447297     t=   370296.8
Qu      94534 E=     -398.1720873881 steps=  951 RMS= 0.99525E-03 Markov E=    -409.7446230     t=   370301.0
Qu      94535 E=     -405.8034673636 steps=  548 RMS= 0.73500E-03 Markov E=    -409.7446230     t=   370303.0
Qu      94536 E=     -405.8069171766 steps=  554 RMS= 0.95152E-03 Markov E=    -409.7446230     t=   370305.1
Qu      94537 E=     -405.8034653465 steps=  689 RMS= 0.50832E-03 Markov E=    -409.7446230     t=   370307.9
Qu      94538 E=     -394.9792031406 steps=  487 RMS= 0.89557E-03 Markov E=    -405.8034653     t=   370309.6
Qu      94539 E=     -405.8034240525 steps=  490 RMS= 0.97847E-03 Markov E=    -405.8034653     t=   370311.3
Qu      94540 E=     -405.8034565555 steps=  360 RMS= 0.83411E-03 Markov E=    -405.8034241     t=   370312.3
Qu      94541 E=     -398.0362697618 steps=  859 RMS= 0.81645E-03 Markov E=    -405.8034566     t=   370316.0
Qu      94542 E=     -398.8914318639 steps=  798 RMS= 0.74526E-03 Markov E=    -405.8034566     t=   370319.3
Qu      94543 E=     -405.8034577547 steps=  800 RMS= 0.69965E-03 Markov E=    -405.8034566     t=   370322.7
Qu      94544 E=     -400.2939050178 steps=  964 RMS= 0.67008E-03 Markov E=    -405.8034578     t=   370326.8
Qu      94545 E=     -387.5325403912 steps=  608 RMS= 0.88587E-03 Markov E=    -405.8034578     t=   370329.1
Qu      94546 E=     -387.8076792500 steps= 1040 RMS= 0.81813E-03 Markov E=    -405.8034578     t=   370333.6
Qu      94547 E=     -401.5235427318 steps=  510 RMS= 0.95033E-03 Markov E=    -405.8034578     t=   370335.4
Qu      94548 E=     -410.1296930128 steps=  680 RMS= 0.76605E-03 Markov E=    -405.8034578     t=   370338.0
Qu      94549 E=     -396.9599761178 steps=  407 RMS= 0.93983E-03 Markov E=    -410.1296930     t=   370339.3
Qu      94550 E=     2087.0917290182 steps=  837 RMS= 0.97912E-03 Markov E=    -410.1296930     t=   370342.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu      94551 E=     -406.5855970904 steps=  771 RMS= 0.82649E-03 Markov E=    -410.1296930     t=   370345.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94552  did not converge
Qu      94552 E=   609772.4739105471 steps= 7500 RMS= 0.56006E-02 Markov E=    -410.1296930     t=   370387.9
Qu      94553 E=     -390.6410381559 steps=  706 RMS= 0.71769E-03 Markov E=    -410.1296930     t=   370390.6
Qu      94554 E=     -401.5990233300 steps=  640 RMS= 0.99375E-03 Markov E=    -410.1296930     t=   370393.1
Qu      94555 E=     -394.0271001367 steps=  689 RMS= 0.98126E-03 Markov E=    -410.1296930     t=   370395.8
Qu      94556 E=     -402.5962346018 steps=  701 RMS= 0.70414E-03 Markov E=    -410.1296930     t=   370398.7
Qu      94557 E=     -390.4715910387 steps=  806 RMS= 0.98540E-03 Markov E=    -410.1296930     t=   370402.1
Qu      94558 E=     -393.9317052147 steps=  659 RMS= 0.76076E-03 Markov E=    -410.1296930     t=   370404.6
Qu      94559 E=   147661.6602090647 steps= 4758 RMS= 0.82259E-03 Markov E=    -410.1296930     t=   370429.6
Qu      94560 E=     -402.2994774916 steps=  660 RMS= 0.91583E-03 Markov E=    -410.1296930     t=   370432.1
Qu      94561 E=     -409.9972677476 steps=  403 RMS= 0.96073E-03 Markov E=    -410.1296930     t=   370433.4
Qu      94562 E=     -399.5762139574 steps= 1103 RMS= 0.58849E-03 Markov E=    -409.9972677     t=   370438.3
Qu      94563 E=     -407.0735015750 steps=  466 RMS= 0.97957E-03 Markov E=    -409.9972677     t=   370439.8
Qu      94564 E=     -410.1296494140 steps=  423 RMS= 0.97579E-03 Markov E=    -409.9972677     t=   370441.1
Qu      94565 E=     -398.1771464041 steps=  588 RMS= 0.89178E-03 Markov E=    -410.1296494     t=   370443.3
Qu      94566 E=     -410.1296688688 steps=  296 RMS= 0.94684E-03 Markov E=    -410.1296494     t=   370444.1
Qu      94567 E=     2088.0091387916 steps=  848 RMS= 0.79146E-03 Markov E=    -410.1296689     t=   370447.7
Qu      94568 E=     -406.4915855754 steps=  874 RMS= 0.69533E-03 Markov E=    -410.1296689     t=   370451.3
Qu      94569 E=     -410.3506017952 steps=  390 RMS= 0.79057E-03 Markov E=    -410.1296689     t=   370452.5
Qu      94570 E=     -406.5854275128 steps=  603 RMS= 0.79804E-03 Markov E=    -410.3506018     t=   370454.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94571  did not converge
Qu      94571 E=   557868.2956501265 steps= 5434 RMS= 0.49433E-02 Markov E=    -410.3506018     t=   370484.6
Qu      94572 E=     -382.8050196819 steps= 1123 RMS= 0.57536E-03 Markov E=    -410.3506018     t=   370489.9
Qu      94573 E=     -410.3505939621 steps=  371 RMS= 0.96884E-03 Markov E=    -410.3506018     t=   370490.9
Qu      94574 E=     -406.5865109621 steps=  456 RMS= 0.88990E-03 Markov E=    -410.3505940     t=   370492.4
Qu      94575 E=     -404.0949418529 steps=  366 RMS= 0.99030E-03 Markov E=    -406.5865110     t=   370493.5
Qu      94576 E=     -405.7904055740 steps=  676 RMS= 0.69315E-03 Markov E=    -406.5865110     t=   370496.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94577  did not converge
Qu      94577 E=   147668.8530201382 steps= 3367 RMS= 0.19872E-02 Markov E=    -405.7904056     t=   370514.3
Qu      94578 E=     -405.7904006013 steps=  528 RMS= 0.95815E-03 Markov E=    -405.7904056     t=   370516.2
Qu      94579 E=     -380.4717075920 steps=  781 RMS= 0.89324E-03 Markov E=    -405.7904006     t=   370519.4
Qu      94580 E=     -405.7904078346 steps=  367 RMS= 0.58651E-03 Markov E=    -405.7904006     t=   370520.5
Qu      94581 E=     -405.7904135131 steps=  656 RMS= 0.86332E-03 Markov E=    -405.7904078     t=   370523.1
Qu      94582 E=     -399.8957989449 steps=  494 RMS= 0.82891E-03 Markov E=    -405.7904135     t=   370524.8
Qu      94583 E=     -405.1469003513 steps=  345 RMS= 0.98322E-03 Markov E=    -405.7904135     t=   370525.8
Qu      94584 E=     -405.8046393708 steps=  731 RMS= 0.76606E-03 Markov E=    -405.1469004     t=   370528.7
Qu      94585 E=     -407.0734976565 steps=  412 RMS= 0.96195E-03 Markov E=    -405.8046394     t=   370530.0
Qu      94586 E=     -409.1676128557 steps=  571 RMS= 0.98934E-03 Markov E=    -407.0734977     t=   370532.0
Qu      94587 E=     -395.1566708180 steps=  511 RMS= 0.82283E-03 Markov E=    -409.1676129     t=   370533.7
Qu      94588 E=     -388.6317159962 steps=  630 RMS= 0.84270E-03 Markov E=    -409.1676129     t=   370536.0
Qu      94589 E=     -397.4592557416 steps=  484 RMS= 0.95739E-03 Markov E=    -409.1676129     t=   370537.7
Qu      94590 E=   147663.3852914650 steps= 4152 RMS= 0.84199E-03 Markov E=    -409.1676129     t=   370559.9
Qu      94591 E=     -409.8758384419 steps=  341 RMS= 0.87128E-03 Markov E=    -409.1676129     t=   370560.9
Qu      94592 E=     -394.2652278109 steps= 1214 RMS= 0.89391E-03 Markov E=    -409.8758384     t=   370566.5
Qu      94593 E=     2091.4542382593 steps=  499 RMS= 0.83922E-03 Markov E=    -409.8758384     t=   370568.2
Qu      94594 E=     2972.2880378999 steps=  780 RMS= 0.91676E-03 Markov E=    -409.8758384     t=   370571.5
Qu      94595 E=     -406.4909424050 steps=  687 RMS= 0.90117E-03 Markov E=    -409.8758384     t=   370574.1
Qu      94596 E=     -405.8486994252 steps=  472 RMS= 0.84965E-03 Markov E=    -409.8758384     t=   370575.7
Qu      94597 E=     -396.9029688720 steps=  825 RMS= 0.72973E-03 Markov E=    -409.8758384     t=   370579.1
Qu      94598 E=     -410.0300263636 steps=  397 RMS= 0.87692E-03 Markov E=    -409.8758384     t=   370580.3
Qu      94599 E=     -410.6492554147 steps=  352 RMS= 0.93487E-03 Markov E=    -410.0300264     t=   370581.3
Qu      94600 E=     -410.6492521481 steps=  434 RMS= 0.83396E-03 Markov E=    -410.6492554     t=   370582.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      94601 E=     -408.0849490117 steps=  377 RMS= 0.99024E-03 Markov E=    -410.6492521     t=   370583.8
Qu      94602 E=     -405.9979893741 steps=  353 RMS= 0.72340E-03 Markov E=    -410.6492521     t=   370584.9
Qu      94603 E=     -405.4108586064 steps=  509 RMS= 0.93848E-03 Markov E=    -410.6492521     t=   370586.6
Qu      94604 E=     -410.6493148451 steps=  852 RMS= 0.87723E-03 Markov E=    -410.6492521     t=   370590.2
Qu      94605 E=     -386.8650314212 steps=  594 RMS= 0.88986E-03 Markov E=    -410.6493148     t=   370592.4
Qu      94606 E=     -406.4818225191 steps=  459 RMS= 0.98722E-03 Markov E=    -410.6493148     t=   370593.9
Qu      94607 E=     -410.6492589654 steps=  384 RMS= 0.77060E-03 Markov E=    -410.6493148     t=   370595.0
Qu      94608 E=     -410.6492558072 steps=  457 RMS= 0.76542E-03 Markov E=    -410.6492590     t=   370596.5
Qu      94609 E=     -392.9230274104 steps=  727 RMS= 0.98864E-03 Markov E=    -410.6492558     t=   370599.4
Qu      94610 E=     -410.6492402153 steps=  313 RMS= 0.95877E-03 Markov E=    -410.6492558     t=   370600.2
Qu      94611 E=     -410.6492501568 steps=  343 RMS= 0.98100E-03 Markov E=    -410.6492402     t=   370601.2
Qu      94612 E=     -406.4818238239 steps=  554 RMS= 0.73187E-03 Markov E=    -410.6492502     t=   370603.2
Qu      94613 E=     -392.9192460017 steps=  699 RMS= 0.99268E-03 Markov E=    -410.6492502     t=   370605.9
Qu      94614 E=     -403.1042851728 steps=  386 RMS= 0.91762E-03 Markov E=    -410.6492502     t=   370607.1
Qu      94615 E=   407356.8045052573 steps= 6419 RMS= 0.75114E-03 Markov E=    -410.6492502     t=   370642.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94616  did not converge
Qu      94616 E=   418583.3342301960 steps= 7104 RMS= 0.27893E-02 Markov E=    -410.6492502     t=   370680.9
Qu      94617 E=     -410.6492641243 steps=  501 RMS= 0.88228E-03 Markov E=    -410.6492502     t=   370682.6
Qu      94618 E=     -410.6492494357 steps=  340 RMS= 0.99053E-03 Markov E=    -410.6492641     t=   370683.5
Qu      94619 E=     -406.4818213945 steps=  542 RMS= 0.88455E-03 Markov E=    -410.6492494     t=   370685.5
Qu      94620 E=     -407.5670936121 steps=  427 RMS= 0.91519E-03 Markov E=    -410.6492494     t=   370686.9
Qu      94621 E=     -394.6911933204 steps=  768 RMS= 0.97149E-03 Markov E=    -410.6492494     t=   370690.0
Qu      94622 E=     -394.8161034958 steps=  552 RMS= 0.95367E-03 Markov E=    -410.6492494     t=   370692.0
Qu      94623 E=     -405.8543197070 steps=  574 RMS= 0.87872E-03 Markov E=    -410.6492494     t=   370694.0
Qu      94624 E=     -404.4070294977 steps=  900 RMS= 0.65825E-03 Markov E=    -410.6492494     t=   370697.8
Qu      94625 E=     -398.8473976773 steps=  415 RMS= 0.75076E-03 Markov E=    -410.6492494     t=   370699.0
Qu      94626 E=     -399.7331822605 steps=  447 RMS= 0.64091E-03 Markov E=    -410.6492494     t=   370700.5
Qu      94627 E=     -406.4881861595 steps=  630 RMS= 0.91944E-03 Markov E=    -410.6492494     t=   370702.9
Qu      94628 E=     -398.1468701275 steps=  622 RMS= 0.91517E-03 Markov E=    -410.6492494     t=   370705.3
Qu      94629 E=     -406.4887206882 steps=  717 RMS= 0.90745E-03 Markov E=    -410.6492494     t=   370708.1
Qu      94630 E=     -405.8555091413 steps=  633 RMS= 0.96700E-03 Markov E=    -406.4887207     t=   370710.5
Qu      94631 E=     -394.6226835582 steps=  420 RMS= 0.97555E-03 Markov E=    -405.8555091     t=   370711.8
Qu      94632 E=     -396.5503406152 steps=  752 RMS= 0.94503E-03 Markov E=    -405.8555091     t=   370715.0
Qu      94633 E=     -406.2842633582 steps=  598 RMS= 0.97381E-03 Markov E=    -405.8555091     t=   370717.2
Qu      94634 E=     -387.2534798705 steps=  669 RMS= 0.83884E-03 Markov E=    -406.2842634     t=   370719.8
Qu      94635 E=     -406.2806240378 steps=  710 RMS= 0.97070E-03 Markov E=    -406.2842634     t=   370722.6
Qu      94636 E=     -406.2928369841 steps=  708 RMS= 0.81614E-03 Markov E=    -406.2806240     t=   370725.4
Qu      94637 E=     -406.2853409556 steps=  415 RMS= 0.92906E-03 Markov E=    -406.2928370     t=   370726.7
Qu      94638 E=     -406.2843218859 steps=  444 RMS= 0.95337E-03 Markov E=    -406.2853410     t=   370728.1
Qu      94639 E=     -406.2843260893 steps=  532 RMS= 0.82927E-03 Markov E=    -406.2843219     t=   370730.0
Qu      94640 E=     -401.3589759099 steps=  415 RMS= 0.99011E-03 Markov E=    -406.2843261     t=   370731.3
Qu      94641 E=     -400.1304918109 steps=  424 RMS= 0.99539E-03 Markov E=    -401.3589759     t=   370732.6
Qu      94642 E=     -399.4449466453 steps=  414 RMS= 0.74888E-03 Markov E=    -400.1304918     t=   370733.9
Qu      94643 E=     3292.1841730627 steps=  635 RMS= 0.80529E-03 Markov E=    -400.1304918     t=   370736.3
Qu      94644 E=     -384.3065192413 steps=  835 RMS= 0.80522E-03 Markov E=    -400.1304918     t=   370739.7
Qu      94645 E=     -404.9916645260 steps=  786 RMS= 0.92444E-03 Markov E=    -400.1304918     t=   370742.9
Qu      94646 E=     -404.9916487419 steps=  372 RMS= 0.87614E-03 Markov E=    -404.9916645     t=   370744.0
Qu      94647 E=     -406.7425670944 steps=  363 RMS= 0.88493E-03 Markov E=    -404.9916487     t=   370745.1
Qu      94648 E=     -406.7425683464 steps=  352 RMS= 0.76644E-03 Markov E=    -406.7425671     t=   370746.1
Qu      94649 E=     -403.0792890710 steps=  463 RMS= 0.77537E-03 Markov E=    -406.7425683     t=   370747.6
Qu      94650 E=     -406.7425575186 steps=  434 RMS= 0.94052E-03 Markov E=    -406.7425683     t=   370749.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      94651 E=     -402.1757435989 steps=  404 RMS= 0.99019E-03 Markov E=    -406.7425575     t=   370750.2
Qu      94652 E=     -403.0434796508 steps=  816 RMS= 0.78623E-03 Markov E=    -406.7425575     t=   370753.7
Qu      94653 E=     -403.0792952365 steps=  415 RMS= 0.94893E-03 Markov E=    -406.7425575     t=   370754.9
Qu      94654 E=     -392.8854321539 steps=  731 RMS= 0.87710E-03 Markov E=    -406.7425575     t=   370758.0
Qu      94655 E=     -403.0794094496 steps=  822 RMS= 0.82568E-03 Markov E=    -406.7425575     t=   370761.4
Qu      94656 E=     -392.3077506303 steps=  580 RMS= 0.96224E-03 Markov E=    -406.7425575     t=   370763.6
Qu      94657 E=     -393.5551694911 steps=  803 RMS= 0.91744E-03 Markov E=    -406.7425575     t=   370766.9
Qu      94658 E=     -403.0434593632 steps=  651 RMS= 0.75355E-03 Markov E=    -406.7425575     t=   370769.4
Qu      94659 E=     -403.0795175954 steps=  614 RMS= 0.97627E-03 Markov E=    -406.7425575     t=   370771.8
Qu      94660 E=     -406.0463874600 steps=  380 RMS= 0.96086E-03 Markov E=    -406.7425575     t=   370772.9
Qu      94661 E=     -403.0792865136 steps=  491 RMS= 0.96472E-03 Markov E=    -406.7425575     t=   370774.5
WARNING - Quench   94662  did not converge
Qu      94662 E=  1740589.0895255470 steps=10000 RMS= 0.67162     Markov E=    -406.7425575     t=   370829.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94663  did not converge
Qu      94663 E=   405174.7701333825 steps= 7860 RMS= 0.53677E-02 Markov E=    -406.7425575     t=   370872.2
Qu      94664 E=     -403.0792657526 steps=  423 RMS= 0.97034E-03 Markov E=    -406.7425575     t=   370873.5
Qu      94665 E=     -406.2845933472 steps=  622 RMS= 0.96882E-03 Markov E=    -406.7425575     t=   370875.9
Qu      94666 E=     2120.0061981405 steps= 1192 RMS= 0.76731E-03 Markov E=    -406.7425575     t=   370881.3
Qu      94667 E=     -403.0792963977 steps=  493 RMS= 0.91236E-03 Markov E=    -406.7425575     t=   370883.0
Qu      94668 E=     -406.7425672619 steps=  332 RMS= 0.86399E-03 Markov E=    -406.7425575     t=   370883.9
Qu      94669 E=     -403.0795199373 steps=  520 RMS= 0.91442E-03 Markov E=    -406.7425673     t=   370885.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94670  did not converge
Qu      94670 E=   942168.3641782065 steps= 9696 RMS= 0.12796E-01 Markov E=    -406.7425673     t=   370939.1
Qu      94671 E=     -406.7425734083 steps=  416 RMS= 0.94787E-03 Markov E=    -406.7425673     t=   370940.4
Qu      94672 E=     -404.9916593668 steps=  371 RMS= 0.97907E-03 Markov E=    -406.7425734     t=   370941.5
Qu      94673 E=     -395.2321920322 steps=  525 RMS= 0.88053E-03 Markov E=    -406.7425734     t=   370943.3
Qu      94674 E=   148733.6330408196 steps= 4044 RMS= 0.79818E-03 Markov E=    -406.7425734     t=   370964.7
Qu      94675 E=   147605.1515442797 steps= 3015 RMS= 0.96472E-03 Markov E=    -406.7425734     t=   370980.5
Qu      94676 E=     -403.0792881613 steps=  529 RMS= 0.98725E-03 Markov E=    -406.7425734     t=   370982.3
Qu      94677 E=     -392.4437168277 steps=  769 RMS= 0.72829E-03 Markov E=    -406.7425734     t=   370985.5
Qu      94678 E=     -388.6474704049 steps=  700 RMS= 0.85978E-03 Markov E=    -406.7425734     t=   370988.2
Qu      94679 E=     -393.4228551348 steps=  868 RMS= 0.99774E-03 Markov E=    -406.7425734     t=   370991.8
Qu      94680 E=     -403.0792798434 steps=  506 RMS= 0.94179E-03 Markov E=    -406.7425734     t=   370993.5
Qu      94681 E=   147261.4562390770 steps= 5297 RMS= 0.96522E-03 Markov E=    -406.7425734     t=   371021.1
Qu      94682 E=     -394.7444340744 steps=  968 RMS= 0.75577E-03 Markov E=    -406.7425734     t=   371025.3
Qu      94683 E=     -403.0792803884 steps=  368 RMS= 0.97473E-03 Markov E=    -406.7425734     t=   371026.4
Qu      94684 E=     -403.0792765667 steps=  847 RMS= 0.66469E-03 Markov E=    -406.7425734     t=   371030.0
Qu      94685 E=     -406.7425600696 steps=  359 RMS= 0.98590E-03 Markov E=    -406.7425734     t=   371031.0
Qu      94686 E=     -403.0792870838 steps=  490 RMS= 0.94440E-03 Markov E=    -406.7425601     t=   371032.7
Qu      94687 E=     -406.7425620621 steps=  400 RMS= 0.89154E-03 Markov E=    -406.7425601     t=   371033.9
Qu      94688 E=     -406.7425695377 steps=  414 RMS= 0.97651E-03 Markov E=    -406.7425621     t=   371035.2
Qu      94689 E=     -403.0793000472 steps=  542 RMS= 0.95720E-03 Markov E=    -406.7425695     t=   371037.1
Qu      94690 E=     -399.7870617664 steps=  693 RMS= 0.75639E-03 Markov E=    -406.7425695     t=   371039.8
Qu      94691 E=     -399.0077634343 steps=  689 RMS= 0.98791E-03 Markov E=    -406.7425695     t=   371042.5
Qu      94692 E=     -406.7425598066 steps=  356 RMS= 0.92510E-03 Markov E=    -406.7425695     t=   371043.6
Qu      94693 E=     -406.7425555694 steps=  379 RMS= 0.89032E-03 Markov E=    -406.7425598     t=   371044.7
Qu      94694 E=     -389.9255221622 steps=  675 RMS= 0.87518E-03 Markov E=    -406.7425556     t=   371047.3
Qu      94695 E=     -402.3299306103 steps=  573 RMS= 0.92595E-03 Markov E=    -406.7425556     t=   371049.4
Qu      94696 E=     -406.1470389593 steps=  326 RMS= 0.90958E-03 Markov E=    -406.7425556     t=   371050.3
Qu      94697 E=     -400.1304690792 steps=  473 RMS= 0.94206E-03 Markov E=    -406.7425556     t=   371051.8
Qu      94698 E=     -392.3984857541 steps=  587 RMS= 0.69155E-03 Markov E=    -406.7425556     t=   371053.9
Qu      94699 E=     -406.7425629436 steps=  377 RMS= 0.79794E-03 Markov E=    -406.7425556     t=   371055.0
Qu      94700 E=     -397.5623632659 steps=  631 RMS= 0.94029E-03 Markov E=    -406.7425629     t=   371057.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu      94701 E=     -406.2220330860 steps=  697 RMS= 0.97605E-03 Markov E=    -406.7425629     t=   371060.2
Qu      94702 E=     -406.3601526159 steps=  744 RMS= 0.99341E-03 Markov E=    -406.2220331     t=   371063.2
Qu      94703 E=     -406.3368745336 steps=  511 RMS= 0.84833E-03 Markov E=    -406.3601526     t=   371065.0
Qu      94704 E=     -406.3368825577 steps=  447 RMS= 0.78323E-03 Markov E=    -406.3368745     t=   371066.5
Qu      94705 E=     -405.4948627950 steps=  610 RMS= 0.90187E-03 Markov E=    -406.3368826     t=   371068.8
Qu      94706 E=     -405.4945901651 steps=  665 RMS= 0.88015E-03 Markov E=    -405.4948628     t=   371071.4
Qu      94707 E=     -405.4945811761 steps=  371 RMS= 0.96057E-03 Markov E=    -405.4945902     t=   371072.5
Qu      94708 E=     -388.9453222904 steps=  766 RMS= 0.79948E-03 Markov E=    -405.4945812     t=   371075.7
Qu      94709 E=     -405.4945855634 steps=  363 RMS= 0.81011E-03 Markov E=    -405.4945812     t=   371076.8
Qu      94710 E=     3256.9564231684 steps=  540 RMS= 0.87556E-03 Markov E=    -405.4945856     t=   371078.7
Qu      94711 E=     -376.2846042595 steps=  515 RMS= 0.97145E-03 Markov E=    -405.4945856     t=   371080.6
Qu      94712 E=     -401.4909439706 steps=  635 RMS= 0.97523E-03 Markov E=    -405.4945856     t=   371083.1
Qu      94713 E=     -394.8806300529 steps=  583 RMS= 0.93008E-03 Markov E=    -405.4945856     t=   371085.3
Qu      94714 E=     -397.1043289468 steps=  645 RMS= 0.95640E-03 Markov E=    -394.8806301     t=   371087.9
Qu      94715 E=     -397.6969777793 steps=  347 RMS= 0.83141E-03 Markov E=    -397.1043289     t=   371088.9
Qu      94716 E=     -397.3953856623 steps=  463 RMS= 0.86640E-03 Markov E=    -397.6969778     t=   371090.4
Qu      94717 E=     -396.2960828924 steps=  514 RMS= 0.89124E-03 Markov E=    -397.6969778     t=   371092.2
Qu      94718 E=     -394.6642551905 steps=  466 RMS= 0.94401E-03 Markov E=    -397.6969778     t=   371093.8
Qu      94719 E=     -394.6642544427 steps=  413 RMS= 0.89025E-03 Markov E=    -394.6642552     t=   371095.0
Qu      94720 E=     -394.6642621938 steps=  354 RMS= 0.77548E-03 Markov E=    -394.6642544     t=   371096.1
Qu      94721 E=     -394.1143586136 steps=  586 RMS= 0.82392E-03 Markov E=    -394.6642622     t=   371098.2
WARNING - Quench   94722  did not converge
Qu      94722 E=  2740817.7146300270 steps=10000 RMS=  1.9411     Markov E=    -394.1143586     t=   371152.8
Qu      94723 E=     -398.4256860505 steps=  421 RMS= 0.99038E-03 Markov E=    -394.1143586     t=   371154.1
Qu      94724 E=     -393.1777039449 steps=  599 RMS= 0.95790E-03 Markov E=    -398.4256861     t=   371156.3
Qu      94725 E=     -398.4256809590 steps=  306 RMS= 0.81938E-03 Markov E=    -398.4256861     t=   371157.1
Qu      94726 E=     -391.8847203509 steps=  572 RMS= 0.95876E-03 Markov E=    -398.4256810     t=   371159.2
Qu      94727 E=     -383.7777594278 steps=  703 RMS= 0.72330E-03 Markov E=    -398.4256810     t=   371161.9
Qu      94728 E=     -381.8862400504 steps=  563 RMS= 0.92515E-03 Markov E=    -398.4256810     t=   371164.0
Qu      94729 E=     -397.5695126577 steps=  340 RMS= 0.90968E-03 Markov E=    -398.4256810     t=   371165.0
Qu      94730 E=     -378.7662811667 steps=  575 RMS= 0.99880E-03 Markov E=    -398.4256810     t=   371167.1
Qu      94731 E=     -392.6074536701 steps=  526 RMS= 0.64168E-03 Markov E=    -398.4256810     t=   371169.0
Qu      94732 E=     -398.4256950699 steps=  384 RMS= 0.76835E-03 Markov E=    -398.4256810     t=   371170.1
Qu      94733 E=     -398.4256754698 steps=  372 RMS= 0.99962E-03 Markov E=    -398.4256951     t=   371171.2
Qu      94734 E=     -395.7844089822 steps=  458 RMS= 0.85288E-03 Markov E=    -398.4256755     t=   371172.5
Qu      94735 E=     -383.2558159733 steps=  541 RMS= 0.99381E-03 Markov E=    -398.4256755     t=   371174.2
Qu      94736 E=     -398.4256750294 steps=  396 RMS= 0.96446E-03 Markov E=    -398.4256755     t=   371175.3
Qu      94737 E=     -397.6102592009 steps=  741 RMS= 0.87309E-03 Markov E=    -398.4256750     t=   371177.8
Qu      94738 E=   147166.3635882512 steps= 4516 RMS= 0.57221E-03 Markov E=    -398.4256750     t=   371196.8
Qu      94739 E=     -398.4256801846 steps=  319 RMS= 0.87201E-03 Markov E=    -398.4256750     t=   371197.6
Qu      94740 E=     -397.5694603492 steps=  424 RMS= 0.94454E-03 Markov E=    -398.4256802     t=   371198.8
Qu      94741 E=     -397.5695142367 steps=  609 RMS= 0.90437E-03 Markov E=    -397.5694603     t=   371200.8
Qu      94742 E=     -396.7849520334 steps=  494 RMS= 0.70986E-03 Markov E=    -397.5695142     t=   371202.3
Qu      94743 E=     -396.7849503842 steps=  420 RMS= 0.94609E-03 Markov E=    -396.7849520     t=   371203.5
Qu      94744 E=     -396.7849440546 steps=  623 RMS= 0.95462E-03 Markov E=    -396.7849504     t=   371205.6
Qu      94745 E=     -395.0081892931 steps=  451 RMS= 0.76834E-03 Markov E=    -396.7849441     t=   371206.9
Qu      94746 E=     -396.7849401822 steps=  418 RMS= 0.82884E-03 Markov E=    -396.7849441     t=   371208.0
Qu      94747 E=     -396.7848991446 steps=  445 RMS= 0.83331E-03 Markov E=    -396.7849402     t=   371209.3
Qu      94748 E=     -396.7849216896 steps=  552 RMS= 0.97226E-03 Markov E=    -396.7848991     t=   371211.0
Qu      94749 E=     -396.8109640486 steps=  721 RMS= 0.95182E-03 Markov E=    -396.7849217     t=   371213.4
Qu      94750 E=     -395.0081853054 steps=  502 RMS= 0.96250E-03 Markov E=    -396.8109640     t=   371215.0
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu      94751 E=     -395.0081864796 steps=  332 RMS= 0.98823E-03 Markov E=    -395.0081853     t=   371215.8
Qu      94752 E=     -397.0275885020 steps=  440 RMS= 0.93915E-03 Markov E=    -395.0081865     t=   371217.1
Qu      94753 E=     -397.0275679104 steps=  329 RMS= 0.96256E-03 Markov E=    -397.0275885     t=   371217.9
Qu      94754 E=     -396.7848964222 steps=  684 RMS= 0.92591E-03 Markov E=    -397.0275679     t=   371220.2
Qu      94755 E=     -396.7849414086 steps=  456 RMS= 0.82950E-03 Markov E=    -396.7848964     t=   371221.5
Qu      94756 E=     -396.7849325216 steps=  363 RMS= 0.94141E-03 Markov E=    -396.7849414     t=   371222.5
Qu      94757 E=     -388.7885646347 steps=  722 RMS= 0.93021E-03 Markov E=    -396.7849325     t=   371224.9
Qu      94758 E=     -395.0081851434 steps=  506 RMS= 0.66565E-03 Markov E=    -396.7849325     t=   371226.4
Qu      94759 E=     -396.7849636422 steps=  492 RMS= 0.93247E-03 Markov E=    -396.7849325     t=   371227.9
Qu      94760 E=     -396.7849177707 steps=  411 RMS= 0.97420E-03 Markov E=    -396.7849636     t=   371229.0
Qu      94761 E=     -396.7849403347 steps=  394 RMS= 0.79610E-03 Markov E=    -396.7849178     t=   371230.1
Qu      94762 E=     -395.6113411094 steps=  486 RMS= 0.96337E-03 Markov E=    -396.7849403     t=   371231.5
Qu      94763 E=     -377.3293297251 steps=  699 RMS= 0.90356E-03 Markov E=    -396.7849403     t=   371233.8
Qu      94764 E=     -376.5870839693 steps=  776 RMS= 0.91657E-03 Markov E=    -396.7849403     t=   371236.4
Qu      94765 E=     -390.7240449424 steps=  615 RMS= 0.84533E-03 Markov E=    -396.7849403     t=   371238.3
Qu      94766 E=     3269.0250061053 steps=  771 RMS= 0.97610E-03 Markov E=    -396.7849403     t=   371241.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94767  did not converge
Qu      94767 E=   557946.4836269433 steps= 6600 RMS= 0.52891E-02 Markov E=    -396.7849403     t=   371270.6
Qu      94768 E=     -382.4647893212 steps=  613 RMS= 0.89178E-03 Markov E=    -396.7849403     t=   371272.6
Qu      94769 E=     -396.7849089392 steps=  411 RMS= 0.94431E-03 Markov E=    -396.7849403     t=   371273.7
Qu      94770 E=     -395.0081767029 steps=  429 RMS= 0.93612E-03 Markov E=    -396.7849089     t=   371274.9
Qu      94771 E=     -396.7849581880 steps=  455 RMS= 0.88007E-03 Markov E=    -396.7849089     t=   371276.2
Qu      94772 E=     -379.6141610211 steps=  651 RMS= 0.79452E-03 Markov E=    -396.7849582     t=   371278.3
Qu      94773 E=     -396.7849174749 steps=  371 RMS= 0.85618E-03 Markov E=    -396.7849582     t=   371279.3
Qu      94774 E=     -398.4257012141 steps=  795 RMS= 0.77892E-03 Markov E=    -396.7849175     t=   371282.1
Qu      94775 E=     -398.4257062140 steps=  410 RMS= 0.83053E-03 Markov E=    -398.4257012     t=   371283.2
Qu      94776 E=     -398.4256719485 steps=  507 RMS= 0.74694E-03 Markov E=    -398.4257062     t=   371284.7
Qu      94777 E=     -398.4299328029 steps=  596 RMS= 0.89808E-03 Markov E=    -398.4256719     t=   371286.6
Qu      94778 E=     -395.7845548147 steps=  509 RMS= 0.91291E-03 Markov E=    -398.4299328     t=   371288.1
Qu      94779 E=     -394.5833902216 steps=  687 RMS= 0.93822E-03 Markov E=    -398.4299328     t=   371290.5
Qu      94780 E=     -398.4256957194 steps=  345 RMS= 0.93555E-03 Markov E=    -398.4299328     t=   371291.3
Qu      94781 E=     -398.4256997068 steps=  476 RMS= 0.83975E-03 Markov E=    -398.4256957     t=   371292.7
Qu      94782 E=     -398.4256576879 steps=  448 RMS= 0.97226E-03 Markov E=    -398.4256997     t=   371294.0
Qu      94783 E=     3317.7330748358 steps=  502 RMS= 0.83668E-03 Markov E=    -398.4256577     t=   371295.5
Qu      94784 E=     -396.7849514641 steps=  478 RMS= 0.68873E-03 Markov E=    -398.4256577     t=   371296.9
Qu      94785 E=     -397.6102822839 steps=  473 RMS= 0.88168E-03 Markov E=    -398.4256577     t=   371298.3
Qu      94786 E=     -397.6102667360 steps=  439 RMS= 0.84452E-03 Markov E=    -398.4256577     t=   371299.5
Qu      94787 E=     -378.4550199976 steps=  497 RMS= 0.79834E-03 Markov E=    -397.6102667     t=   371301.0
Qu      94788 E=     -397.4317664792 steps=  436 RMS= 0.91175E-03 Markov E=    -397.6102667     t=   371302.2
Qu      94789 E=     -383.0207019395 steps=  514 RMS= 0.95568E-03 Markov E=    -397.4317665     t=   371303.8
Qu      94790 E=     -398.0380132188 steps=  335 RMS= 0.67922E-03 Markov E=    -397.4317665     t=   371304.7
Qu      94791 E=     -392.2857515880 steps=  469 RMS= 0.86917E-03 Markov E=    -398.0380132     t=   371306.0
Qu      94792 E=     -387.2686022128 steps=  753 RMS= 0.74670E-03 Markov E=    -398.0380132     t=   371308.7
Qu      94793 E=     -392.9557449652 steps=  717 RMS= 0.94527E-03 Markov E=    -398.0380132     t=   371311.2
Qu      94794 E=     -390.9564644781 steps=  476 RMS= 0.98342E-03 Markov E=    -398.0380132     t=   371312.5
Qu      94795 E=     -398.0380230078 steps=  339 RMS= 0.89301E-03 Markov E=    -398.0380132     t=   371313.4
Qu      94796 E=     -397.4317674514 steps=  423 RMS= 0.81884E-03 Markov E=    -398.0380230     t=   371314.6
Qu      94797 E=     -393.5726222367 steps=  473 RMS= 0.71663E-03 Markov E=    -397.4317675     t=   371316.0
Qu      94798 E=     -398.0053895160 steps=  490 RMS= 0.83704E-03 Markov E=    -397.4317675     t=   371317.4
Qu      94799 E=     -393.5229332892 steps=  708 RMS= 0.84612E-03 Markov E=    -398.0053895     t=   371319.7
WARNING - Quench   94800  did not converge
Qu      94800 E=   971915.1507047091 steps=10000 RMS= 0.48812     Markov E=    -398.0053895     t=   371364.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      94801 E=     -391.1437927879 steps=  490 RMS= 0.97095E-03 Markov E=    -398.0053895     t=   371365.7
Qu      94802 E=     -397.4317766258 steps=  512 RMS= 0.79746E-03 Markov E=    -398.0053895     t=   371367.3
Qu      94803 E=     -396.4460575595 steps=  422 RMS= 0.97843E-03 Markov E=    -397.4317766     t=   371368.5
Qu      94804 E=     -395.9930779822 steps=  457 RMS= 0.70197E-03 Markov E=    -396.4460576     t=   371369.8
Qu      94805 E=     -381.3960971948 steps=  436 RMS= 0.96123E-03 Markov E=    -395.9930780     t=   371371.0
Qu      94806 E=     -392.6003502688 steps=  500 RMS= 0.80197E-03 Markov E=    -395.9930780     t=   371372.5
Qu      94807 E=     -395.9930387788 steps=  355 RMS= 0.83039E-03 Markov E=    -395.9930780     t=   371373.4
Qu      94808 E=     -385.8779309615 steps=  626 RMS= 0.94646E-03 Markov E=    -395.9930388     t=   371375.5
Qu      94809 E=     -395.9930624776 steps=  346 RMS= 0.92461E-03 Markov E=    -395.9930388     t=   371376.4
Qu      94810 E=     -373.3494636697 steps=  719 RMS= 0.76160E-03 Markov E=    -395.9930625     t=   371378.6
Qu      94811 E=     -395.9930903401 steps=  500 RMS= 0.86988E-03 Markov E=    -395.9930625     t=   371380.1
Qu      94812 E=     -362.5936197661 steps=  822 RMS= 0.83172E-03 Markov E=    -395.9930903     t=   371383.0
Qu      94813 E=     -395.9930897450 steps=  512 RMS= 0.75825E-03 Markov E=    -395.9930903     t=   371384.6
Qu      94814 E=     -388.4267236090 steps=  416 RMS= 0.95906E-03 Markov E=    -395.9930897     t=   371385.8
Qu      94815 E=     -393.9416968516 steps=  869 RMS= 0.76888E-03 Markov E=    -395.9930897     t=   371388.9
Qu      94816 E=     -384.6272539709 steps=  527 RMS= 0.96683E-03 Markov E=    -395.9930897     t=   371390.5
Qu      94817 E=     -390.9065393296 steps=  572 RMS= 0.94695E-03 Markov E=    -395.9930897     t=   371392.3
Qu      94818 E=     -382.9799733040 steps=  537 RMS= 0.89258E-03 Markov E=    -395.9930897     t=   371394.0
Qu      94819 E=     -386.5084815218 steps=  605 RMS= 0.82427E-03 Markov E=    -395.9930897     t=   371396.0
Qu      94820 E=     -395.9930170483 steps=  358 RMS= 0.95999E-03 Markov E=    -395.9930897     t=   371396.9
Qu      94821 E=     -395.5939101560 steps=  455 RMS= 0.91248E-03 Markov E=    -395.9930170     t=   371398.2
Qu      94822 E=     -395.9930828299 steps=  447 RMS= 0.78476E-03 Markov E=    -395.9930170     t=   371399.5
Qu      94823 E=     -389.0683319829 steps=  634 RMS= 0.95814E-03 Markov E=    -395.9930828     t=   371401.6
Qu      94824 E=     -393.3327276890 steps=  531 RMS= 0.88107E-03 Markov E=    -395.9930828     t=   371403.2
Qu      94825 E=     -391.3584241049 steps=  519 RMS= 0.98965E-03 Markov E=    -395.9930828     t=   371404.8
Qu      94826 E=     -395.9930876207 steps=  503 RMS= 0.73395E-03 Markov E=    -395.9930828     t=   371406.3
Qu      94827 E=     -377.8863131906 steps=  608 RMS= 0.96581E-03 Markov E=    -395.9930876     t=   371408.2
Qu      94828 E=     -395.9930902249 steps=  395 RMS= 0.93707E-03 Markov E=    -395.9930876     t=   371409.2
Qu      94829 E=     -391.6974008558 steps=  472 RMS= 0.88852E-03 Markov E=    -395.9930902     t=   371410.6
Qu      94830 E=     -395.9930563057 steps=  343 RMS= 0.91658E-03 Markov E=    -395.9930902     t=   371411.5
Qu      94831 E=     -398.3084273376 steps=  575 RMS= 0.85890E-03 Markov E=    -395.9930563     t=   371413.3
Qu      94832 E=     -386.1797376592 steps=  707 RMS= 0.74121E-03 Markov E=    -398.3084273     t=   371415.8
Qu      94833 E=     -398.3065275403 steps=  364 RMS= 0.93103E-03 Markov E=    -398.3084273     t=   371416.7
Qu      94834 E=     -393.0717789173 steps=  812 RMS= 0.99424E-03 Markov E=    -398.3065275     t=   371419.5
Qu      94835 E=     -398.3065194441 steps=  356 RMS= 0.87214E-03 Markov E=    -398.3065275     t=   371420.4
Qu      94836 E=     -393.3221339390 steps=  566 RMS= 0.92451E-03 Markov E=    -398.3065194     t=   371422.2
Qu      94837 E=     -385.8667896592 steps=  500 RMS= 0.67093E-03 Markov E=    -398.3065194     t=   371423.7
Qu      94838 E=     -398.3065246103 steps=  458 RMS= 0.91890E-03 Markov E=    -398.3065194     t=   371425.0
Qu      94839 E=     -381.8168774518 steps=  839 RMS= 0.89892E-03 Markov E=    -398.3065246     t=   371428.0
Qu      94840 E=     -385.0186250626 steps=  932 RMS= 0.90297E-03 Markov E=    -398.3065246     t=   371431.3
Qu      94841 E=     -387.8355254710 steps=  690 RMS= 0.98306E-03 Markov E=    -398.3065246     t=   371433.7
Qu      94842 E=     -390.8198755457 steps=  463 RMS= 0.54100E-03 Markov E=    -398.3065246     t=   371435.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94843  did not converge
Qu      94843 E=   389043.4621501729 steps= 5223 RMS= 0.18925E-02 Markov E=    -398.3065246     t=   371458.2
Qu      94844 E=     -398.3065093053 steps=  403 RMS= 0.94834E-03 Markov E=    -398.3065246     t=   371459.3
Qu      94845 E=     -398.3064998416 steps=  325 RMS= 0.95686E-03 Markov E=    -398.3065093     t=   371460.2
Qu      94846 E=     -398.3065249706 steps=  712 RMS= 0.67053E-03 Markov E=    -398.3064998     t=   371462.6
Qu      94847 E=     -398.3084298140 steps=  444 RMS= 0.89059E-03 Markov E=    -398.3065250     t=   371463.9
Qu      94848 E=     -391.2804384655 steps=  942 RMS= 0.99890E-03 Markov E=    -398.3084298     t=   371467.3
Qu      94849 E=     -384.9444746165 steps=  921 RMS= 0.80748E-03 Markov E=    -398.3084298     t=   371470.6
Qu      94850 E=     -398.3065195361 steps=  395 RMS= 0.96726E-03 Markov E=    -398.3084298     t=   371471.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      94851 E=     -398.3084142301 steps=  431 RMS= 0.74535E-03 Markov E=    -398.3065195     t=   371472.8
Qu      94852 E=     -393.2146058506 steps=  639 RMS= 0.69516E-03 Markov E=    -398.3084142     t=   371474.9
Qu      94853 E=     -398.3064977700 steps=  379 RMS= 0.97305E-03 Markov E=    -398.3084142     t=   371476.0
Qu      94854 E=     -391.5140009841 steps=  437 RMS= 0.79162E-03 Markov E=    -398.3064978     t=   371477.2
Qu      94855 E=     -392.8322484284 steps=  398 RMS= 0.94877E-03 Markov E=    -398.3064978     t=   371478.3
Qu      94856 E=     -393.2152010158 steps=  645 RMS= 0.93913E-03 Markov E=    -398.3064978     t=   371480.4
Qu      94857 E=     -398.2250382005 steps=  426 RMS= 0.98985E-03 Markov E=    -398.3064978     t=   371481.6
Qu      94858 E=     -398.3065216564 steps=  395 RMS= 0.95618E-03 Markov E=    -398.2250382     t=   371482.7
Qu      94859 E=     -385.5433847646 steps=  766 RMS= 0.98152E-03 Markov E=    -398.3065217     t=   371485.3
Qu      94860 E=     -393.3799509637 steps=  703 RMS= 0.93088E-03 Markov E=    -398.3065217     t=   371487.7
Qu      94861 E=     -398.3065288882 steps=  357 RMS= 0.93385E-03 Markov E=    -398.3065217     t=   371488.6
Qu      94862 E=     -397.9747884525 steps=  456 RMS= 0.79371E-03 Markov E=    -398.3065289     t=   371489.9
Qu      94863 E=     -397.9767244304 steps=  498 RMS= 0.49673E-03 Markov E=    -397.9747885     t=   371491.4
Qu      94864 E=     -393.3090726341 steps=  855 RMS= 0.92022E-03 Markov E=    -397.9767244     t=   371494.4
Qu      94865 E=     -378.0125045684 steps=  649 RMS= 0.97240E-03 Markov E=    -393.3090726     t=   371496.5
Qu      94866 E=     2106.8167038438 steps=  637 RMS= 0.78051E-03 Markov E=    -393.3090726     t=   371498.6
Qu      94867 E=     -393.2656692935 steps=  571 RMS= 0.80938E-03 Markov E=    -393.3090726     t=   371500.4
Qu      94868 E=     -383.7204952534 steps=  614 RMS= 0.84214E-03 Markov E=    -393.2656693     t=   371502.4
Qu      94869 E=     -388.2411289948 steps=  772 RMS= 0.96026E-03 Markov E=    -393.2656693     t=   371505.1
Qu      94870 E=     -393.2645847787 steps=  413 RMS= 0.97296E-03 Markov E=    -393.2656693     t=   371506.3
Qu      94871 E=     3274.7866121264 steps=  914 RMS= 0.87871E-03 Markov E=    -393.2645848     t=   371509.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94872  did not converge
Qu      94872 E=   942175.2371528711 steps= 7762 RMS= 0.63348E-01 Markov E=    -393.2645848     t=   371544.8
Qu      94873 E=     -393.2645872300 steps=  612 RMS= 0.99886E-03 Markov E=    -393.2645848     t=   371546.8
Qu      94874 E=     -386.0166676213 steps=  933 RMS= 0.98815E-03 Markov E=    -393.2645872     t=   371550.2
Qu      94875 E=     -393.2645625827 steps=  507 RMS= 0.80718E-03 Markov E=    -393.2645872     t=   371551.8
Qu      94876 E=     -387.6033812125 steps=  842 RMS= 0.48615E-03 Markov E=    -393.2645626     t=   371554.7
Qu      94877 E=     -393.2645918491 steps=  462 RMS= 0.96356E-03 Markov E=    -393.2645626     t=   371556.1
Qu      94878 E=     -393.6596809927 steps=  434 RMS= 0.71510E-03 Markov E=    -393.2645918     t=   371557.3
Qu      94879 E=     -387.0545411834 steps=  714 RMS= 0.79389E-03 Markov E=    -393.6596810     t=   371559.7
Qu      94880 E=     -392.4261319284 steps=  382 RMS= 0.85877E-03 Markov E=    -393.6596810     t=   371560.7
Qu      94881 E=     -393.6596579339 steps=  402 RMS= 0.97965E-03 Markov E=    -392.4261319     t=   371561.8
Qu      94882 E=     -393.6596575907 steps=  487 RMS= 0.91578E-03 Markov E=    -393.6596579     t=   371563.3
Qu      94883 E=     -393.6597049018 steps=  435 RMS= 0.93475E-03 Markov E=    -393.6596576     t=   371564.5
Qu      94884 E=     -393.6596893974 steps=  434 RMS= 0.87214E-03 Markov E=    -393.6597049     t=   371565.7
Qu      94885 E=     -394.3399708610 steps=  631 RMS= 0.99721E-03 Markov E=    -393.6596894     t=   371567.8
Qu      94886 E=     -394.3399728657 steps=  340 RMS= 0.95892E-03 Markov E=    -394.3399709     t=   371568.7
Qu      94887 E=     -392.1776117799 steps=  574 RMS= 0.95685E-03 Markov E=    -394.3399729     t=   371570.5
Qu      94888 E=     -394.3399445918 steps=  393 RMS= 0.81163E-03 Markov E=    -394.3399729     t=   371571.6
Qu      94889 E=     -395.3141479524 steps=  791 RMS= 0.96668E-03 Markov E=    -394.3399446     t=   371574.4
Qu      94890 E=     -378.4671385810 steps=  827 RMS= 0.88571E-03 Markov E=    -395.3141480     t=   371577.3
Qu      94891 E=     -393.3430468883 steps=  653 RMS= 0.89039E-03 Markov E=    -395.3141480     t=   371579.4
Qu      94892 E=     -389.3695070069 steps=  460 RMS= 0.91509E-03 Markov E=    -393.3430469     t=   371580.7
Qu      94893 E=     -394.7143218208 steps=  492 RMS= 0.91819E-03 Markov E=    -393.3430469     t=   371582.2
Qu      94894 E=     -381.6389011024 steps=  748 RMS= 0.73322E-03 Markov E=    -394.7143218     t=   371584.5
Qu      94895 E=     -394.0875460373 steps=  614 RMS= 0.48064E-03 Markov E=    -394.7143218     t=   371586.5
Qu      94896 E=     -397.9994993625 steps=  471 RMS= 0.89439E-03 Markov E=    -394.0875460     t=   371587.9
Qu      94897 E=     -387.0898159198 steps=  776 RMS= 0.93412E-03 Markov E=    -397.9994994     t=   371590.6
Qu      94898 E=     -397.9994166567 steps=  458 RMS= 0.97527E-03 Markov E=    -397.9994994     t=   371591.9
Qu      94899 E=     -397.9995053456 steps=  533 RMS= 0.98049E-03 Markov E=    -397.9994167     t=   371593.6
Qu      94900 E=     -383.8354052698 steps=  431 RMS= 0.97411E-03 Markov E=    -397.9995053     t=   371594.8
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      94901 E=     -396.3245582425 steps=  705 RMS= 0.71800E-03 Markov E=    -397.9995053     t=   371597.2
Qu      94902 E=     3319.3569578030 steps=  499 RMS= 0.92024E-03 Markov E=    -397.9995053     t=   371598.7
Qu      94903 E=     -397.9995144349 steps=  434 RMS= 0.94648E-03 Markov E=    -397.9995053     t=   371599.9
Qu      94904 E=     -397.9995125481 steps=  422 RMS= 0.87608E-03 Markov E=    -397.9995144     t=   371601.1
Qu      94905 E=     -389.0932451868 steps= 1025 RMS= 0.90825E-03 Markov E=    -397.9995125     t=   371604.8
Qu      94906 E=     -396.3245017164 steps=  407 RMS= 0.78435E-03 Markov E=    -397.9995125     t=   371605.9
Qu      94907 E=     -396.3245188002 steps=  484 RMS= 0.87153E-03 Markov E=    -397.9995125     t=   371607.3
Qu      94908 E=     -385.9273209661 steps= 1151 RMS= 0.68289E-03 Markov E=    -397.9995125     t=   371611.7
Qu      94909 E=     -397.9994946249 steps=  410 RMS= 0.81748E-03 Markov E=    -397.9995125     t=   371612.8
Qu      94910 E=     -386.8648195970 steps=  499 RMS= 0.78189E-03 Markov E=    -397.9994946     t=   371614.2
Qu      94911 E=     -397.9994905668 steps=  512 RMS= 0.98185E-03 Markov E=    -397.9994946     t=   371615.8
Qu      94912 E=     -382.6579623719 steps=  782 RMS= 0.80654E-03 Markov E=    -397.9994906     t=   371618.4
Qu      94913 E=     -392.6294698438 steps=  840 RMS= 0.89524E-03 Markov E=    -397.9994906     t=   371621.4
Qu      94914 E=     -387.3548252908 steps=  690 RMS= 0.80122E-03 Markov E=    -397.9994906     t=   371623.7
Qu      94915 E=     -397.9994715131 steps=  339 RMS= 0.95398E-03 Markov E=    -397.9994906     t=   371624.6
Qu      94916 E=     -387.0898603821 steps=  847 RMS= 0.88819E-03 Markov E=    -397.9994715     t=   371627.6
Qu      94917 E=     3314.1321434562 steps= 1190 RMS= 0.98635E-03 Markov E=    -397.9994715     t=   371632.2
Qu      94918 E=     -380.3746823622 steps=  822 RMS= 0.98520E-03 Markov E=    -397.9994715     t=   371635.2
WARNING - Quench   94919  did not converge
Qu      94919 E=   940259.5817915883 steps=10000 RMS=  3.7932     Markov E=    -397.9994715     t=   371679.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94920  did not converge
Qu      94920 E=   912842.7034062151 steps= 8491 RMS= 0.61662E-02 Markov E=    -397.9994715     t=   371717.0
Qu      94921 E=     -394.6881994157 steps=  847 RMS= 0.85396E-03 Markov E=    -397.9994715     t=   371720.0
Qu      94922 E=     -387.6781880473 steps=  930 RMS= 0.77717E-03 Markov E=    -397.9994715     t=   371723.4
Qu      94923 E=     -397.0925478170 steps=  780 RMS= 0.96355E-03 Markov E=    -397.9994715     t=   371726.1
Qu      94924 E=     -396.3245355480 steps=  441 RMS= 0.97047E-03 Markov E=    -397.9994715     t=   371727.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94925  did not converge
Qu      94925 E=  1734959.0714524330 steps= 6142 RMS= 0.31262E-01 Markov E=    -396.3245355     t=   371754.8
Qu      94926 E=     -397.9995171855 steps=  551 RMS= 0.88192E-03 Markov E=    -396.3245355     t=   371756.5
Qu      94927 E=     -394.0874836307 steps=  408 RMS= 0.94785E-03 Markov E=    -397.9995172     t=   371757.6
Qu      94928 E=     -397.9995034398 steps=  427 RMS= 0.92294E-03 Markov E=    -397.9995172     t=   371758.8
Qu      94929 E=     -398.1024017266 steps=  489 RMS= 0.99945E-03 Markov E=    -397.9995034     t=   371760.3
Qu      94930 E=     -394.5442816248 steps=  427 RMS= 0.84612E-03 Markov E=    -398.1024017     t=   371761.5
Qu      94931 E=     2542.6860550111 steps= 1317 RMS= 0.97170E-03 Markov E=    -398.1024017     t=   371766.4
Qu      94932 E=     -396.2784382019 steps=  402 RMS= 0.98381E-03 Markov E=    -398.1024017     t=   371767.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94933  did not converge
Qu      94933 E=  4181116.8381312750 steps= 5197 RMS= 0.57413E-01 Markov E=    -398.1024017     t=   371790.8
Qu      94934 E=     -398.1024044984 steps=  458 RMS= 0.82007E-03 Markov E=    -398.1024017     t=   371792.2
Qu      94935 E=     -388.1149621582 steps=  844 RMS= 0.96564E-03 Markov E=    -398.1024045     t=   371795.2
Qu      94936 E=     -390.4502146123 steps=  413 RMS= 0.98195E-03 Markov E=    -398.1024045     t=   371796.4
Qu      94937 E=     -383.3647361693 steps=  768 RMS= 0.92907E-03 Markov E=    -398.1024045     t=   371799.0
Qu      94938 E=     -393.3617184655 steps=  456 RMS= 0.94915E-03 Markov E=    -398.1024045     t=   371800.3
Qu      94939 E=     -391.9411459666 steps=  751 RMS= 0.74149E-03 Markov E=    -398.1024045     t=   371803.0
Qu      94940 E=     -398.9294504495 steps=  405 RMS= 0.92925E-03 Markov E=    -398.1024045     t=   371804.1
Qu      94941 E=     -398.8193502231 steps=  401 RMS= 0.89526E-03 Markov E=    -398.9294504     t=   371805.2
Qu      94942 E=     -398.8912932169 steps=  600 RMS= 0.94407E-03 Markov E=    -398.8193502     t=   371807.1
Qu      94943 E=     -399.3877374447 steps=  373 RMS= 0.81038E-03 Markov E=    -398.8912932     t=   371808.1
Qu      94944 E=     4459.5784928371 steps=  730 RMS= 0.81118E-03 Markov E=    -399.3877374     t=   371810.6
Qu      94945 E=     -395.3041296777 steps=  307 RMS= 0.86330E-03 Markov E=    -399.3877374     t=   371811.4
WARNING - Quench   94946  did not converge
Qu      94946 E=   919929.0599953146 steps=10000 RMS= 0.91252     Markov E=    -399.3877374     t=   371856.6
Qu      94947 E=     -375.5968005857 steps=  678 RMS= 0.49873E-03 Markov E=    -399.3877374     t=   371858.8
Qu      94948 E=     -386.6741430275 steps=  658 RMS= 0.95260E-03 Markov E=    -399.3877374     t=   371861.0
Qu      94949 E=     -377.1638158917 steps=  699 RMS= 0.95731E-03 Markov E=    -399.3877374     t=   371863.4
Qu      94950 E=     -396.9450309130 steps=  364 RMS= 0.80979E-03 Markov E=    -399.3877374     t=   371864.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94951  did not converge
Qu      94951 E=  1644851.5653454020 steps= 7906 RMS= 0.55252E-01 Markov E=    -399.3877374     t=   371900.0
Qu      94952 E=     -381.5394957906 steps=  448 RMS= 0.89213E-03 Markov E=    -399.3877374     t=   371901.3
Qu      94953 E=     -398.9324120675 steps=  561 RMS= 0.96567E-03 Markov E=    -399.3877374     t=   371903.1
Qu      94954 E=     -396.3568334136 steps=  425 RMS= 0.99025E-03 Markov E=    -399.3877374     t=   371904.3
Qu      94955 E=     -391.2574369998 steps=  729 RMS= 0.89279E-03 Markov E=    -399.3877374     t=   371906.9
Qu      94956 E=     -384.1833062477 steps=  453 RMS= 0.96649E-03 Markov E=    -399.3877374     t=   371908.2
Qu      94957 E=     -399.3877048786 steps=  327 RMS= 0.92031E-03 Markov E=    -399.3877374     t=   371909.0
Qu      94958 E=     -393.8075671775 steps=  460 RMS= 0.86203E-03 Markov E=    -399.3877049     t=   371910.4
Qu      94959 E=     -385.5416755938 steps=  674 RMS= 0.65185E-03 Markov E=    -399.3877049     t=   371912.7
Qu      94960 E=     -383.5388592065 steps=  770 RMS= 0.93018E-03 Markov E=    -399.3877049     t=   371915.3
Qu      94961 E=     -374.9390569082 steps=  660 RMS= 0.97016E-03 Markov E=    -399.3877049     t=   371917.4
Qu      94962 E=     -386.2233088352 steps=  698 RMS= 0.84102E-03 Markov E=    -399.3877049     t=   371919.7
Qu      94963 E=     -380.2862357979 steps=  833 RMS= 0.47642E-03 Markov E=    -399.3877049     t=   371922.7
Qu      94964 E=     -393.1452209818 steps=  460 RMS= 0.92054E-03 Markov E=    -399.3877049     t=   371924.0
Qu      94965 E=     -392.7856693246 steps=  747 RMS= 0.69400E-03 Markov E=    -399.3877049     t=   371926.6
Qu      94966 E=     -381.4960648129 steps=  663 RMS= 0.88847E-03 Markov E=    -399.3877049     t=   371928.9
Qu      94967 E=     -392.7846083917 steps=  506 RMS= 0.97469E-03 Markov E=    -399.3877049     t=   371930.4
Qu      94968 E=     -398.8251372015 steps=  490 RMS= 0.99260E-03 Markov E=    -399.3877049     t=   371931.8
Qu      94969 E=     -377.4421129816 steps=  714 RMS= 0.99286E-03 Markov E=    -398.8251372     t=   371934.2
Qu      94970 E=     -398.2672658623 steps=  352 RMS= 0.82601E-03 Markov E=    -398.8251372     t=   371935.2
Qu      94971 E=     -398.2672641184 steps=  328 RMS= 0.92687E-03 Markov E=    -398.2672659     t=   371936.0
Qu      94972 E=     -384.2105073970 steps=  754 RMS= 0.98678E-03 Markov E=    -398.2672641     t=   371938.7
Qu      94973 E=     -388.9012423363 steps=  873 RMS= 0.88142E-03 Markov E=    -398.2672641     t=   371941.8
Qu      94974 E=     -398.2672573874 steps=  449 RMS= 0.90929E-03 Markov E=    -398.2672641     t=   371943.1
Qu      94975 E=     -392.4484305828 steps=  371 RMS= 0.77655E-03 Markov E=    -398.2672574     t=   371944.1
Qu      94976 E=   418355.5951462737 steps= 8949 RMS= 0.91869E-03 Markov E=    -398.2672574     t=   371984.2
Qu      94977 E=     -398.2672722983 steps=  445 RMS= 0.77391E-03 Markov E=    -398.2672574     t=   371985.5
Qu      94978 E=     -389.6919004223 steps=  686 RMS= 0.86189E-03 Markov E=    -398.2672723     t=   371987.8
Qu      94979 E=     -376.8064311223 steps=  868 RMS= 0.76489E-03 Markov E=    -398.2672723     t=   371990.9
Qu      94980 E=     -398.2672616643 steps=  326 RMS= 0.96208E-03 Markov E=    -398.2672723     t=   371991.8
Qu      94981 E=     -396.9804646518 steps=  677 RMS= 0.96082E-03 Markov E=    -398.2672617     t=   371994.0
Qu      94982 E=     -397.0621043828 steps=  364 RMS= 0.77127E-03 Markov E=    -396.9804647     t=   371995.0
Qu      94983 E=     -380.9118632325 steps=  874 RMS= 0.70845E-03 Markov E=    -397.0621044     t=   371998.0
Qu      94984 E=     -387.5061459097 steps=  513 RMS= 0.84001E-03 Markov E=    -397.0621044     t=   371999.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   94985  did not converge
Qu      94985 E=  1032268.8433339450 steps= 8150 RMS= 0.62838E-01 Markov E=    -397.0621044     t=   372035.8
Qu      94986 E=     -397.0620732693 steps=  322 RMS= 0.94327E-03 Markov E=    -397.0621044     t=   372036.7
Qu      94987 E=     -389.4181026001 steps=  596 RMS= 0.77704E-03 Markov E=    -397.0620733     t=   372038.6
Qu      94988 E=     -381.9624941202 steps=  733 RMS= 0.94603E-03 Markov E=    -397.0620733     t=   372041.1
Qu      94989 E=     -394.4419418838 steps=  438 RMS= 0.99775E-03 Markov E=    -397.0620733     t=   372042.3
Qu      94990 E=     -385.6333864913 steps= 1239 RMS= 0.84507E-03 Markov E=    -397.0620733     t=   372047.1
Qu      94991 E=     -399.1963171158 steps=  452 RMS= 0.99520E-03 Markov E=    -397.0620733     t=   372048.4
Qu      94992 E=     -396.7604332556 steps=  405 RMS= 0.96551E-03 Markov E=    -399.1963171     t=   372049.5
Qu      94993 E=     -391.2683746456 steps=  644 RMS= 0.99084E-03 Markov E=    -399.1963171     t=   372051.6
Qu      94994 E=     -397.8408974499 steps=  507 RMS= 0.84409E-03 Markov E=    -399.1963171     t=   372053.1
Qu      94995 E=     -399.1962933583 steps=  330 RMS= 0.83797E-03 Markov E=    -399.1963171     t=   372054.0
Qu      94996 E=     -385.6509623534 steps=  678 RMS= 0.95557E-03 Markov E=    -399.1962934     t=   372056.2
Qu      94997 E=     -396.8794885081 steps=  823 RMS= 0.98255E-03 Markov E=    -399.1962934     t=   372059.1
Qu      94998 E=     -400.4629232822 steps=  373 RMS= 0.89964E-03 Markov E=    -399.1962934     t=   372060.1
Qu      94999 E=     -391.3434155820 steps=  323 RMS= 0.92559E-03 Markov E=    -400.4629233     t=   372061.0
Qu      95000 E=     -394.2187911009 steps=  537 RMS= 0.89182E-03 Markov E=    -400.4629233     t=   372062.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu      95001 E=     3289.8529375489 steps=  798 RMS= 0.94452E-03 Markov E=    -400.4629233     t=   372065.4
Qu      95002 E=     -397.8484961231 steps=  682 RMS= 0.95448E-03 Markov E=    -400.4629233     t=   372067.7
Qu      95003 E=     -383.2188466827 steps=  707 RMS= 0.99026E-03 Markov E=    -400.4629233     t=   372070.1
Qu      95004 E=     -399.1963376822 steps=  440 RMS= 0.96928E-03 Markov E=    -400.4629233     t=   372071.4
Qu      95005 E=     -395.2769860365 steps=  493 RMS= 0.98807E-03 Markov E=    -400.4629233     t=   372072.8
Qu      95006 E=     -396.6944778032 steps=  684 RMS= 0.95939E-03 Markov E=    -400.4629233     t=   372075.1
Qu      95007 E=     -399.1963286985 steps=  448 RMS= 0.76195E-03 Markov E=    -400.4629233     t=   372076.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95008  did not converge
Qu      95008 E=      928.1543726589 steps=   87 RMS=  14143.     Markov E=    -400.4629233     t=   372077.2
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle-9.415 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      95009 E=     -394.4749728373 steps=  490 RMS= 0.94309E-03 Markov E=    -400.4629233     t=   372078.6
Qu      95010 E=     -392.3782066397 steps=  481 RMS= 0.96597E-03 Markov E=    -400.4629233     t=   372080.1
Qu      95011 E=     -400.4629096118 steps=  328 RMS= 0.95464E-03 Markov E=    -400.4629233     t=   372080.9
Qu      95012 E=     -397.8409297930 steps=  397 RMS= 0.79775E-03 Markov E=    -400.4629096     t=   372082.0
Qu      95013 E=     -397.9030571959 steps=  703 RMS= 0.87651E-03 Markov E=    -397.8409298     t=   372084.4
Qu      95014 E=     -397.8409118906 steps=  596 RMS= 0.86065E-03 Markov E=    -397.9030572     t=   372086.3
Qu      95015 E=     -397.9341872414 steps=  671 RMS= 0.89261E-03 Markov E=    -397.8409119     t=   372088.5
Qu      95016 E=     -397.8408872157 steps=  503 RMS= 0.80582E-03 Markov E=    -397.9341872     t=   372090.0
Qu      95017 E=     -397.8517918752 steps=  618 RMS= 0.85084E-03 Markov E=    -397.8408872     t=   372092.0
Qu      95018 E=     -397.8409329064 steps=  570 RMS= 0.82404E-03 Markov E=    -397.8517919     t=   372093.8
Qu      95019 E=     -393.3592567364 steps=  599 RMS= 0.78965E-03 Markov E=    -397.8409329     t=   372095.8
Qu      95020 E=     -397.8409143349 steps=  416 RMS= 0.95745E-03 Markov E=    -397.8409329     t=   372097.0
Qu      95021 E=     -384.5923396507 steps=  542 RMS= 0.83173E-03 Markov E=    -397.8409143     t=   372098.6
Qu      95022 E=     -398.7480064567 steps=  630 RMS= 0.90699E-03 Markov E=    -397.8409143     t=   372100.7
Qu      95023 E=     -398.7479953469 steps=  453 RMS= 0.89891E-03 Markov E=    -398.7480065     t=   372102.0
Qu      95024 E=     -377.6882259639 steps=  837 RMS= 0.71181E-03 Markov E=    -398.7479953     t=   372104.8
Qu      95025 E=     -380.1684701455 steps=  818 RMS= 0.67215E-03 Markov E=    -398.7479953     t=   372107.7
Qu      95026 E=     -393.2541306242 steps=  361 RMS= 0.91876E-03 Markov E=    -398.7479953     t=   372108.7
Qu      95027 E=     -398.7479929966 steps=  556 RMS= 0.83922E-03 Markov E=    -398.7479953     t=   372110.4
Qu      95028 E=     -398.7479198258 steps=  503 RMS= 0.74933E-03 Markov E=    -398.7479930     t=   372111.9
Qu      95029 E=     -398.5410326279 steps=  800 RMS= 0.68263E-03 Markov E=    -398.7479198     t=   372114.8
Qu      95030 E=     -398.0093106724 steps=  385 RMS= 0.97641E-03 Markov E=    -398.5410326     t=   372115.8
Qu      95031 E=     -398.4374533803 steps=  526 RMS= 0.96795E-03 Markov E=    -398.5410326     t=   372117.4
Qu      95032 E=     -398.4374421462 steps=  472 RMS= 0.99196E-03 Markov E=    -398.4374534     t=   372118.8
Qu      95033 E=     -387.6586749404 steps=  690 RMS= 0.90760E-03 Markov E=    -398.4374421     t=   372121.0
Qu      95034 E=     -398.4373944805 steps=  451 RMS= 0.81599E-03 Markov E=    -398.4374421     t=   372122.3
Qu      95035 E=     -398.4374445798 steps=  473 RMS= 0.85964E-03 Markov E=    -398.4373945     t=   372123.7
Qu      95036 E=     -398.4374126153 steps=  458 RMS= 0.92683E-03 Markov E=    -398.4374446     t=   372125.0
Qu      95037 E=     -392.0588894538 steps=  516 RMS= 0.96770E-03 Markov E=    -398.4374126     t=   372126.5
Qu      95038 E=     -398.4407514967 steps=  504 RMS= 0.76024E-03 Markov E=    -398.4374126     t=   372128.0
Qu      95039 E=     -398.4374098664 steps=  414 RMS= 0.83540E-03 Markov E=    -398.4407515     t=   372129.2
Qu      95040 E=     -395.1224123086 steps=  791 RMS= 0.75018E-03 Markov E=    -398.4374099     t=   372131.9
Qu      95041 E=     -398.4374550949 steps=  556 RMS= 0.92715E-03 Markov E=    -398.4374099     t=   372133.6
Qu      95042 E=     -398.4410631176 steps=  663 RMS= 0.98841E-03 Markov E=    -398.4374551     t=   372135.8
Qu      95043 E=     -401.7552063814 steps=  666 RMS= 0.69588E-03 Markov E=    -398.4410631     t=   372138.1
Qu      95044 E=     -401.7551690071 steps=  434 RMS= 0.87069E-03 Markov E=    -401.7552064     t=   372139.3
Qu      95045 E=     -401.7551842185 steps=  387 RMS= 0.96463E-03 Markov E=    -401.7551690     t=   372140.3
Qu      95046 E=     -394.6966897212 steps=  473 RMS= 0.90289E-03 Markov E=    -401.7551842     t=   372141.7
Qu      95047 E=     -400.1672196188 steps=  559 RMS= 0.82456E-03 Markov E=    -401.7551842     t=   372143.5
Qu      95048 E=     -391.8023064035 steps=  729 RMS= 0.74671E-03 Markov E=    -401.7551842     t=   372146.0
Qu      95049 E=     -401.7551974730 steps=  387 RMS= 0.94605E-03 Markov E=    -401.7551842     t=   372147.1
Qu      95050 E=     -397.5865158612 steps=  627 RMS= 0.84067E-03 Markov E=    -401.7551975     t=   372149.1
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu      95051 E=     -397.0210674248 steps=  562 RMS= 0.65525E-03 Markov E=    -401.7551975     t=   372150.9
Qu      95052 E=     -398.6310029129 steps=  543 RMS= 0.96799E-03 Markov E=    -401.7551975     t=   372152.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95053  did not converge
Qu      95053 E=     -379.0503738912 steps=  995 RMS= 0.40770E-02 Markov E=    -401.7551975     t=   372156.3
Qu      95054 E=     -401.7551938087 steps=  402 RMS= 0.94483E-03 Markov E=    -401.7551975     t=   372157.4
Qu      95055 E=     -400.6523545869 steps=  471 RMS= 0.85288E-03 Markov E=    -401.7551938     t=   372158.7
Qu      95056 E=     -400.6523482924 steps=  405 RMS= 0.95360E-03 Markov E=    -400.6523546     t=   372159.8
Qu      95057 E=     -390.7893328120 steps=  595 RMS= 0.77053E-03 Markov E=    -400.6523483     t=   372161.7
Qu      95058 E=     -400.6523507532 steps=  467 RMS= 0.60515E-03 Markov E=    -400.6523483     t=   372163.1
Qu      95059 E=     -399.0646194699 steps=  665 RMS= 0.92160E-03 Markov E=    -400.6523508     t=   372165.3
Qu      95060 E=     -400.6523713429 steps=  514 RMS= 0.84643E-03 Markov E=    -399.0646195     t=   372166.9
Qu      95061 E=     -397.8357719363 steps=  426 RMS= 0.94285E-03 Markov E=    -400.6523713     t=   372168.1
Qu      95062 E=     -400.6523632834 steps=  586 RMS= 0.94402E-03 Markov E=    -400.6523713     t=   372169.9
Qu      95063 E=     -400.6523497923 steps=  673 RMS= 0.89498E-03 Markov E=    -400.6523633     t=   372172.2
Qu      95064 E=     -400.6523672481 steps=  382 RMS= 0.92925E-03 Markov E=    -400.6523498     t=   372173.2
Qu      95065 E=     -388.6726335948 steps=  561 RMS= 0.76574E-03 Markov E=    -400.6523672     t=   372175.0
Qu      95066 E=     -394.8747548617 steps=  600 RMS= 0.94835E-03 Markov E=    -400.6523672     t=   372176.9
Qu      95067 E=     -397.5817622971 steps=  568 RMS= 0.98925E-03 Markov E=    -400.6523672     t=   372178.7
Qu      95068 E=     -396.7174261787 steps=  548 RMS= 0.84866E-03 Markov E=    -397.5817623     t=   372180.3
Qu      95069 E=     3278.8792379784 steps=  807 RMS= 0.76020E-03 Markov E=    -396.7174262     t=   372183.1
Qu      95070 E=     -396.5321494888 steps=  458 RMS= 0.87026E-03 Markov E=    -396.7174262     t=   372184.5
Qu      95071 E=     -401.7552039543 steps=  412 RMS= 0.75248E-03 Markov E=    -396.5321495     t=   372185.6
Qu      95072 E=     -397.6871158712 steps=  445 RMS= 0.92522E-03 Markov E=    -401.7552040     t=   372186.9
Qu      95073 E=     -395.0286447379 steps=  381 RMS= 0.94838E-03 Markov E=    -401.7552040     t=   372187.9
Qu      95074 E=     -399.7117439169 steps=  371 RMS= 0.84496E-03 Markov E=    -401.7552040     t=   372188.9
Qu      95075 E=     -400.5917847112 steps=  419 RMS= 0.84280E-03 Markov E=    -399.7117439     t=   372190.1
Qu      95076 E=     -398.4394710725 steps=  415 RMS= 0.82615E-03 Markov E=    -400.5917847     t=   372191.3
Qu      95077 E=     -401.7568222207 steps=  574 RMS= 0.95274E-03 Markov E=    -398.4394711     t=   372193.1
Qu      95078 E=     -398.6389220531 steps=  479 RMS= 0.91325E-03 Markov E=    -401.7568222     t=   372194.5
Qu      95079 E=     -397.5818143158 steps=  625 RMS= 0.93971E-03 Markov E=    -401.7568222     t=   372196.5
Qu      95080 E=     -401.7552010502 steps=  415 RMS= 0.97034E-03 Markov E=    -397.5818143     t=   372197.6
Qu      95081 E=     -386.4266965356 steps=  859 RMS= 0.99353E-03 Markov E=    -401.7552011     t=   372200.8
Qu      95082 E=     -401.7551948807 steps=  381 RMS= 0.99863E-03 Markov E=    -401.7552011     t=   372201.8
Qu      95083 E=     -400.1667752006 steps=  650 RMS= 0.94593E-03 Markov E=    -401.7551949     t=   372203.9
Qu      95084 E=     -401.7551599178 steps=  404 RMS= 0.88900E-03 Markov E=    -401.7551949     t=   372205.0
WARNING - Quench   95085  did not converge
Qu      95085 E=  1006425.5356226010 steps=10000 RMS=  9.3040     Markov E=    -401.7551599     t=   372250.3
Qu      95086 E=     -401.7552063287 steps=  419 RMS= 0.98975E-03 Markov E=    -401.7551599     t=   372251.5
Qu      95087 E=     -393.0024740598 steps=  534 RMS= 0.88892E-03 Markov E=    -401.7552063     t=   372253.1
Qu      95088 E=     -401.7551987643 steps=  382 RMS= 0.98052E-03 Markov E=    -401.7552063     t=   372254.2
Qu      95089 E=     -395.2299472214 steps=  430 RMS= 0.99739E-03 Markov E=    -401.7551988     t=   372255.3
Qu      95090 E=     -389.1058452047 steps=  697 RMS= 0.95846E-03 Markov E=    -401.7551988     t=   372257.7
Qu      95091 E=     -394.6345754653 steps=  731 RMS= 0.95399E-03 Markov E=    -401.7551988     t=   372260.2
Qu      95092 E=     -378.3807042268 steps=  869 RMS= 0.75464E-03 Markov E=    -401.7551988     t=   372263.1
Qu      95093 E=     -401.7552062128 steps=  405 RMS= 0.90651E-03 Markov E=    -401.7551988     t=   372264.2
Qu      95094 E=     -376.2925445132 steps= 1182 RMS= 0.91401E-03 Markov E=    -401.7552062     t=   372268.3
Qu      95095 E=     -398.2578618263 steps=  588 RMS= 0.97825E-03 Markov E=    -401.7552062     t=   372270.2
Qu      95096 E=     -400.1667182557 steps=  655 RMS= 0.71372E-03 Markov E=    -401.7552062     t=   372272.4
Qu      95097 E=     -393.8433207247 steps=  409 RMS= 0.78697E-03 Markov E=    -401.7552062     t=   372273.4
Qu      95098 E=     -401.7551857450 steps=  517 RMS= 0.91183E-03 Markov E=    -401.7552062     t=   372275.0
Qu      95099 E=     -392.5159646400 steps=  820 RMS= 0.79655E-03 Markov E=    -401.7551857     t=   372277.8
Qu      95100 E=     -401.7551898433 steps=  814 RMS= 0.84184E-03 Markov E=    -401.7551857     t=   372280.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu      95101 E=     -395.7459310634 steps=  901 RMS= 0.97670E-03 Markov E=    -401.7551898     t=   372283.7
Qu      95102 E=     -397.2347315410 steps=  507 RMS= 0.86461E-03 Markov E=    -401.7551898     t=   372285.2
Qu      95103 E=     -394.1302632796 steps=  401 RMS= 0.92332E-03 Markov E=    -401.7551898     t=   372286.3
Qu      95104 E=     -397.5818020552 steps=  421 RMS= 0.91233E-03 Markov E=    -401.7551898     t=   372287.5
Qu      95105 E=     -390.0571540411 steps=  806 RMS= 0.58010E-03 Markov E=    -397.5818021     t=   372290.3
Qu      95106 E=     -391.1237569767 steps=  712 RMS= 0.84169E-03 Markov E=    -397.5818021     t=   372292.6
Qu      95107 E=     -392.2664412613 steps=  797 RMS= 0.58131E-03 Markov E=    -397.5818021     t=   372295.3
Qu      95108 E=     -396.8032865825 steps=  780 RMS= 0.48437E-03 Markov E=    -397.5818021     t=   372298.0
Qu      95109 E=     -396.8250288692 steps=  632 RMS= 0.95266E-03 Markov E=    -396.8032866     t=   372300.0
Qu      95110 E=     -395.9784433726 steps=  467 RMS= 0.95763E-03 Markov E=    -396.8250289     t=   372301.4
Qu      95111 E=     -395.9784400631 steps=  459 RMS= 0.93413E-03 Markov E=    -395.9784434     t=   372302.7
WARNING - Quench   95112  did not converge
Qu      95112 E=   966843.9296070758 steps=10000 RMS= 0.37023E-01 Markov E=    -395.9784401     t=   372346.9
Qu      95113 E=     3296.8971049108 steps=  866 RMS= 0.78876E-03 Markov E=    -395.9784401     t=   372349.9
Qu      95114 E=     -393.3098343973 steps=  742 RMS= 0.95522E-03 Markov E=    -395.9784401     t=   372352.5
Qu      95115 E=     -388.1189097240 steps=  495 RMS= 0.90374E-03 Markov E=    -393.3098344     t=   372354.0
Qu      95116 E=     -393.0837896594 steps=  720 RMS= 0.99578E-03 Markov E=    -393.3098344     t=   372356.3
Qu      95117 E=     -386.3674063277 steps=  777 RMS= 0.91027E-03 Markov E=    -393.0837897     t=   372359.0
Qu      95118 E=     -391.0842182743 steps=  704 RMS= 0.99055E-03 Markov E=    -393.0837897     t=   372361.3
Qu      95119 E=     -393.3098459155 steps=  660 RMS= 0.94783E-03 Markov E=    -391.0842183     t=   372363.5
Qu      95120 E=     -388.1190661822 steps=  722 RMS= 0.46957E-03 Markov E=    -393.3098459     t=   372365.9
Qu      95121 E=     -392.1618451760 steps=  497 RMS= 0.93639E-03 Markov E=    -393.3098459     t=   372367.4
Qu      95122 E=     -392.1618436585 steps=  450 RMS= 0.91368E-03 Markov E=    -392.1618452     t=   372368.7
Qu      95123 E=     -389.1179214664 steps=  629 RMS= 0.61517E-03 Markov E=    -392.1618437     t=   372370.7
Qu      95124 E=     -389.1178930098 steps=  718 RMS= 0.77382E-03 Markov E=    -392.1618437     t=   372373.1
Qu      95125 E=     -386.1386973988 steps=  713 RMS= 0.98898E-03 Markov E=    -392.1618437     t=   372375.5
Qu      95126 E=     -391.6208059578 steps=  408 RMS= 0.95805E-03 Markov E=    -392.1618437     t=   372376.6
Qu      95127 E=     1665.6311049852 steps=  932 RMS= 0.86311E-03 Markov E=    -392.1618437     t=   372379.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95128  did not converge
Qu      95128 E=   418588.6870594973 steps= 6846 RMS= 0.14874E-02 Markov E=    -392.1618437     t=   372409.9
Qu      95129 E=     -390.3680624221 steps=  489 RMS= 0.58383E-03 Markov E=    -392.1618437     t=   372411.3
Qu      95130 E=     -392.0768395529 steps=  617 RMS= 0.96420E-03 Markov E=    -392.1618437     t=   372413.3
Qu      95131 E=     -384.0328668963 steps=  652 RMS= 0.83563E-03 Markov E=    -392.0768396     t=   372415.5
Qu      95132 E=     -392.3775270653 steps=  604 RMS= 0.87429E-03 Markov E=    -392.0768396     t=   372417.4
Qu      95133 E=     -387.2472967374 steps=  903 RMS= 0.84018E-03 Markov E=    -392.3775271     t=   372420.6
Qu      95134 E=     -394.5724623862 steps=  530 RMS= 0.86592E-03 Markov E=    -392.3775271     t=   372422.2
Qu      95135 E=     -387.6504974143 steps=  681 RMS= 0.78960E-03 Markov E=    -394.5724624     t=   372424.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95136  did not converge
Qu      95136 E=   557682.3313302182 steps= 9522 RMS= 0.54113E-02 Markov E=    -394.5724624     t=   372467.3
Qu      95137 E=     -390.5989728642 steps=  807 RMS= 0.91546E-03 Markov E=    -394.5724624     t=   372470.1
Qu      95138 E=     -386.7671497859 steps=  589 RMS= 0.83902E-03 Markov E=    -394.5724624     t=   372472.0
Qu      95139 E=     -390.7661305707 steps=  591 RMS= 0.82300E-03 Markov E=    -394.5724624     t=   372473.9
Qu      95140 E=     -392.2924892828 steps=  600 RMS= 0.98701E-03 Markov E=    -394.5724624     t=   372475.8
Qu      95141 E=     -392.3633429710 steps=  641 RMS= 0.90631E-03 Markov E=    -394.5724624     t=   372477.8
Qu      95142 E=     -392.2056650571 steps=  655 RMS= 0.99915E-03 Markov E=    -394.5724624     t=   372480.0
Qu      95143 E=     -391.3098764420 steps=  661 RMS= 0.97973E-03 Markov E=    -392.2056651     t=   372482.1
Qu      95144 E=     -392.0026380193 steps=  664 RMS= 0.98005E-03 Markov E=    -392.2056651     t=   372484.3
Qu      95145 E=     -392.0025852582 steps=  482 RMS= 0.88936E-03 Markov E=    -392.0026380     t=   372485.7
Qu      95146 E=     -392.0025949273 steps=  483 RMS= 0.94421E-03 Markov E=    -392.0025853     t=   372487.1
Qu      95147 E=     -391.4555646012 steps=  750 RMS= 0.97658E-03 Markov E=    -392.0025949     t=   372489.7
Qu      95148 E=     -395.4477931967 steps=  785 RMS= 0.65790E-03 Markov E=    -391.4555646     t=   372492.4
Qu      95149 E=     -395.3779940529 steps=  412 RMS= 0.86640E-03 Markov E=    -395.4477932     t=   372493.5
Qu      95150 E=     -395.3779575376 steps=  799 RMS= 0.58642E-03 Markov E=    -395.3779941     t=   372496.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      95151 E=     -397.3928542856 steps=  729 RMS= 0.99154E-03 Markov E=    -395.3779575     t=   372498.9
Qu      95152 E=     -393.1697755583 steps=  558 RMS= 0.96263E-03 Markov E=    -397.3928543     t=   372500.5
Qu      95153 E=     -398.4170059826 steps=  428 RMS= 0.85111E-03 Markov E=    -397.3928543     t=   372501.7
Qu      95154 E=     -399.4633579262 steps=  616 RMS= 0.75644E-03 Markov E=    -398.4170060     t=   372503.7
Qu      95155 E=     -397.0781852285 steps=  454 RMS= 0.91249E-03 Markov E=    -399.4633579     t=   372505.0
Qu      95156 E=     -397.0781422260 steps=  356 RMS= 0.82994E-03 Markov E=    -397.0781852     t=   372505.9
Qu      95157 E=     -388.5441125039 steps=  678 RMS= 0.99299E-03 Markov E=    -397.0781422     t=   372508.1
Qu      95158 E=     -385.1397871135 steps=  964 RMS= 0.97797E-03 Markov E=    -397.0781422     t=   372511.4
Qu      95159 E=     -398.0453657753 steps=  598 RMS= 0.90485E-03 Markov E=    -397.0781422     t=   372513.3
Qu      95160 E=     -401.0492080305 steps=  720 RMS= 0.85824E-03 Markov E=    -398.0453658     t=   372515.8
Qu      95161 E=     -397.6090788599 steps=  751 RMS= 0.87646E-03 Markov E=    -401.0492080     t=   372518.2
Qu      95162 E=     -383.5076277943 steps=  807 RMS= 0.95857E-03 Markov E=    -401.0492080     t=   372520.9
Qu      95163 E=     -400.9819230533 steps=  570 RMS= 0.86158E-03 Markov E=    -401.0492080     t=   372522.7
Qu      95164 E=     -400.9818855915 steps=  412 RMS= 0.86383E-03 Markov E=    -400.9819231     t=   372523.9
Qu      95165 E=     -400.9818926218 steps=  378 RMS= 0.87586E-03 Markov E=    -400.9818856     t=   372524.9
Qu      95166 E=     -399.3195242463 steps=  898 RMS= 0.78680E-03 Markov E=    -400.9818926     t=   372528.0
Qu      95167 E=     -398.3122558442 steps=  701 RMS= 0.99955E-03 Markov E=    -400.9818926     t=   372530.4
Qu      95168 E=     -398.8930485808 steps=  499 RMS= 0.96779E-03 Markov E=    -400.9818926     t=   372531.9
Qu      95169 E=     3269.3683578365 steps= 1119 RMS= 0.96584E-03 Markov E=    -400.9818926     t=   372536.0
Qu      95170 E=     -399.3189139817 steps=  588 RMS= 0.97423E-03 Markov E=    -400.9818926     t=   372537.9
Qu      95171 E=     -400.9819091407 steps=  411 RMS= 0.87967E-03 Markov E=    -400.9818926     t=   372539.0
Qu      95172 E=     -400.6083510435 steps=  589 RMS= 0.93327E-03 Markov E=    -400.9819091     t=   372540.9
Qu      95173 E=     -395.0387197844 steps=  891 RMS= 0.71332E-03 Markov E=    -400.6083510     t=   372543.9
Qu      95174 E=     -399.6562135601 steps=  604 RMS= 0.85659E-03 Markov E=    -400.6083510     t=   372545.8
Qu      95175 E=     -397.9984505697 steps=  759 RMS= 0.84708E-03 Markov E=    -400.6083510     t=   372548.4
Qu      95176 E=     -400.8007004242 steps=  764 RMS= 0.90635E-03 Markov E=    -400.6083510     t=   372551.0
Qu      95177 E=     -390.6923948503 steps=  578 RMS= 0.90180E-03 Markov E=    -400.8007004     t=   372552.8
Qu      95178 E=     -400.8052856052 steps=  636 RMS= 0.87113E-03 Markov E=    -400.8007004     t=   372554.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95179  did not converge
Qu      95179 E=  1244340.5585688600 steps= 9162 RMS= 0.13674E-01 Markov E=    -400.8052856     t=   372595.5
Qu      95180 E=     -399.3190050720 steps=  713 RMS= 0.77014E-03 Markov E=    -400.8052856     t=   372597.8
Qu      95181 E=     -394.8360855161 steps=  650 RMS= 0.97922E-03 Markov E=    -400.8052856     t=   372599.9
Qu      95182 E=     -400.7992028401 steps=  514 RMS= 0.86296E-03 Markov E=    -400.8052856     t=   372601.4
Qu      95183 E=     -397.6653071495 steps=  713 RMS= 0.79914E-03 Markov E=    -400.7992028     t=   372603.8
Qu      95184 E=     -397.6652823958 steps=  635 RMS= 0.88473E-03 Markov E=    -400.7992028     t=   372605.9
Qu      95185 E=     -400.7992083501 steps=  469 RMS= 0.77793E-03 Markov E=    -400.7992028     t=   372607.2
Qu      95186 E=     2974.6217854032 steps=  756 RMS= 0.90746E-03 Markov E=    -400.7992084     t=   372609.8
Qu      95187 E=     -399.7132374161 steps=  728 RMS= 0.81887E-03 Markov E=    -400.7992084     t=   372612.2
Qu      95188 E=     -400.7992108114 steps=  463 RMS= 0.94945E-03 Markov E=    -400.7992084     t=   372613.5
Qu      95189 E=     -395.3965564262 steps=  731 RMS= 0.91027E-03 Markov E=    -400.7992108     t=   372616.0
Qu      95190 E=     -396.9475935814 steps=  587 RMS= 0.87721E-03 Markov E=    -400.7992108     t=   372617.9
Qu      95191 E=     -403.5199154929 steps=  742 RMS= 0.97998E-03 Markov E=    -400.7992108     t=   372620.4
Qu      95192 E=     -403.5199419588 steps=  694 RMS= 0.68114E-03 Markov E=    -403.5199155     t=   372622.8
Qu      95193 E=     -388.4043156962 steps=  991 RMS= 0.74706E-03 Markov E=    -403.5199420     t=   372626.4
Qu      95194 E=     -403.5199444186 steps=  449 RMS= 0.79254E-03 Markov E=    -403.5199420     t=   372627.7
Qu      95195 E=     -400.6084079344 steps=  580 RMS= 0.66524E-03 Markov E=    -403.5199444     t=   372629.5
Qu      95196 E=     -397.6596423199 steps=  489 RMS= 0.99752E-03 Markov E=    -400.6084079     t=   372631.0
Qu      95197 E=     -393.3719256799 steps=  502 RMS= 0.96232E-03 Markov E=    -400.6084079     t=   372632.5
Qu      95198 E=     -400.6082225135 steps=  516 RMS= 0.98041E-03 Markov E=    -400.6084079     t=   372634.0
Qu      95199 E=     -398.6976622459 steps=  490 RMS= 0.95952E-03 Markov E=    -400.6082225     t=   372635.5
Qu      95200 E=     -398.3973153440 steps=  486 RMS= 0.73730E-03 Markov E=    -400.6082225     t=   372636.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      95201 E=     -400.6083845735 steps=  562 RMS= 0.92629E-03 Markov E=    -400.6082225     t=   372638.7
Qu      95202 E=     -402.9914764203 steps=  447 RMS= 0.84293E-03 Markov E=    -400.6083846     t=   372640.0
Qu      95203 E=     -404.5433797798 steps=  453 RMS= 0.94323E-03 Markov E=    -402.9914764     t=   372641.3
Qu      95204 E=     -404.5433899958 steps=  697 RMS= 0.90871E-03 Markov E=    -404.5433798     t=   372643.7
Qu      95205 E=     -396.3507156562 steps=  583 RMS= 0.97404E-03 Markov E=    -404.5433900     t=   372645.6
Qu      95206 E=     -385.7934352250 steps=  684 RMS= 0.94863E-03 Markov E=    -404.5433900     t=   372647.8
Qu      95207 E=     -398.8900696506 steps=  528 RMS= 0.85440E-03 Markov E=    -404.5433900     t=   372649.5
Qu      95208 E=     -404.5433830638 steps=  562 RMS= 0.98940E-03 Markov E=    -404.5433900     t=   372651.2
Qu      95209 E=     -404.5433818791 steps=  596 RMS= 0.99200E-03 Markov E=    -404.5433831     t=   372653.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95210  did not converge
Qu      95210 E=     -123.1175240554 steps=  172 RMS=  10495.     Markov E=    -404.5433819     t=   372654.3
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle13.118 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      95211 E=     -402.0516624011 steps=  890 RMS= 0.99341E-03 Markov E=    -404.5433819     t=   372657.6
Qu      95212 E=     -383.7591218762 steps= 1006 RMS= 0.61002E-03 Markov E=    -404.5433819     t=   372660.9
Qu      95213 E=     -403.6901014777 steps=  374 RMS= 0.98851E-03 Markov E=    -404.5433819     t=   372661.9
Qu      95214 E=     2086.4826754964 steps=  777 RMS= 0.84194E-03 Markov E=    -403.6901015     t=   372664.7
Qu      95215 E=     -403.6900785742 steps=  471 RMS= 0.82351E-03 Markov E=    -403.6901015     t=   372666.1
Qu      95216 E=     -393.0245454489 steps=  875 RMS= 0.96105E-03 Markov E=    -403.6900786     t=   372669.3
Qu      95217 E=     -403.6901164729 steps=  476 RMS= 0.95885E-03 Markov E=    -403.6900786     t=   372670.7
Qu      95218 E=     -396.6624538059 steps=  509 RMS= 0.94169E-03 Markov E=    -403.6901165     t=   372672.2
Qu      95219 E=     -402.0498653768 steps=  469 RMS= 0.80535E-03 Markov E=    -403.6901165     t=   372673.6
Qu      95220 E=     -390.5955064256 steps=  659 RMS= 0.91846E-03 Markov E=    -402.0498654     t=   372675.8
Qu      95221 E=     2100.0269491740 steps=  416 RMS= 0.92136E-03 Markov E=    -402.0498654     t=   372677.0
Qu      95222 E=     -395.1316127648 steps=  699 RMS= 0.94274E-03 Markov E=    -402.0498654     t=   372679.4
Qu      95223 E=     -393.8083110821 steps=  729 RMS= 0.98973E-03 Markov E=    -402.0498654     t=   372682.0
Qu      95224 E=     -402.0498619965 steps=  387 RMS= 0.89679E-03 Markov E=    -402.0498654     t=   372683.0
Qu      95225 E=     -402.0498609304 steps=  425 RMS= 0.96268E-03 Markov E=    -402.0498620     t=   372684.2
Qu      95226 E=     2095.9265692461 steps=  481 RMS= 0.97084E-03 Markov E=    -402.0498609     t=   372685.6
Qu      95227 E=     -389.9000078529 steps=  713 RMS= 0.67872E-03 Markov E=    -402.0498609     t=   372688.0
Qu      95228 E=     -403.6901230896 steps=  558 RMS= 0.93808E-03 Markov E=    -402.0498609     t=   372689.8
Qu      95229 E=     -396.8182723277 steps=  800 RMS= 0.97865E-03 Markov E=    -403.6901231     t=   372692.5
Qu      95230 E=     -401.7836094314 steps=  722 RMS= 0.83977E-03 Markov E=    -403.6901231     t=   372694.9
Qu      95231 E=     -401.5960841738 steps=  584 RMS= 0.83490E-03 Markov E=    -403.6901231     t=   372696.8
Qu      95232 E=     2971.5152144263 steps=  729 RMS= 0.86890E-03 Markov E=    -403.6901231     t=   372699.2
Qu      95233 E=     -396.4467024842 steps=  739 RMS= 0.64141E-03 Markov E=    -403.6901231     t=   372701.8
Qu      95234 E=     -379.8835072498 steps=  633 RMS= 0.94055E-03 Markov E=    -403.6901231     t=   372703.7
Qu      95235 E=     -401.7836600634 steps=  826 RMS= 0.85229E-03 Markov E=    -403.6901231     t=   372706.6
Qu      95236 E=     -401.8279198165 steps=  629 RMS= 0.97023E-03 Markov E=    -403.6901231     t=   372708.6
Qu      95237 E=     -404.5433780400 steps=  387 RMS= 0.88107E-03 Markov E=    -403.6901231     t=   372709.6
Qu      95238 E=     -403.3348903533 steps=  603 RMS= 0.93986E-03 Markov E=    -404.5433780     t=   372711.6
Qu      95239 E=     -392.1324762260 steps=  384 RMS= 0.87763E-03 Markov E=    -404.5433780     t=   372712.6
Qu      95240 E=     -403.3345754314 steps=  495 RMS= 0.93593E-03 Markov E=    -404.5433780     t=   372714.1
Qu      95241 E=     -404.1002873795 steps=  563 RMS= 0.85361E-03 Markov E=    -404.5433780     t=   372715.8
Qu      95242 E=     -404.1002492572 steps=  411 RMS= 0.90320E-03 Markov E=    -404.1002874     t=   372717.0
Qu      95243 E=     2978.4790242339 steps=  851 RMS= 0.89365E-03 Markov E=    -404.1002493     t=   372719.9
Qu      95244 E=     -404.1001612802 steps=  692 RMS= 0.50242E-03 Markov E=    -404.1002493     t=   372722.2
Qu      95245 E=     -395.5047488524 steps=  948 RMS= 0.88657E-03 Markov E=    -404.1001613     t=   372725.4
Qu      95246 E=     -403.3348297346 steps=  468 RMS= 0.97293E-03 Markov E=    -404.1001613     t=   372726.7
Qu      95247 E=     -399.0242798692 steps=  630 RMS= 0.97108E-03 Markov E=    -403.3348297     t=   372728.8
Qu      95248 E=     -399.7947049333 steps=  796 RMS= 0.95560E-03 Markov E=    -403.3348297     t=   372731.6
Qu      95249 E=     -403.3352598224 steps=  790 RMS= 0.78981E-03 Markov E=    -403.3348297     t=   372734.4
Qu      95250 E=     -403.4683339932 steps=  809 RMS= 0.96861E-03 Markov E=    -403.3352598     t=   372737.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      95251 E=     -383.0604494043 steps=  623 RMS= 0.92346E-03 Markov E=    -403.4683340     t=   372739.1
Qu      95252 E=     -404.1002700659 steps=  731 RMS= 0.76121E-03 Markov E=    -403.4683340     t=   372741.6
Qu      95253 E=     -403.8816756066 steps=  688 RMS= 0.97394E-03 Markov E=    -404.1002701     t=   372743.9
Qu      95254 E=     -392.1005878735 steps=  984 RMS= 0.76401E-03 Markov E=    -403.8816756     t=   372747.1
Qu      95255 E=     -403.8556738579 steps=  567 RMS= 0.79863E-03 Markov E=    -403.8816756     t=   372748.9
Qu      95256 E=     -394.7686664553 steps=  667 RMS= 0.86586E-03 Markov E=    -403.8556739     t=   372751.1
Qu      95257 E=     -389.6731479296 steps=  753 RMS= 0.94507E-03 Markov E=    -403.8556739     t=   372753.6
Qu      95258 E=     -402.7285554222 steps=  698 RMS= 0.97429E-03 Markov E=    -403.8556739     t=   372755.8
Qu      95259 E=     -399.0254443757 steps=  700 RMS= 0.88310E-03 Markov E=    -402.7285554     t=   372758.2
Qu      95260 E=     -403.0224801281 steps=  782 RMS= 0.96868E-03 Markov E=    -402.7285554     t=   372760.8
Qu      95261 E=     6934.0819175187 steps=  866 RMS= 0.96529E-03 Markov E=    -403.0224801     t=   372763.8
Qu      95262 E=     -403.7787602591 steps=  617 RMS= 0.99584E-03 Markov E=    -403.0224801     t=   372765.7
Qu      95263 E=     -384.7680822463 steps=  702 RMS= 0.99189E-03 Markov E=    -403.7787603     t=   372768.1
Qu      95264 E=     -403.2363437741 steps=  869 RMS= 0.55465E-03 Markov E=    -403.7787603     t=   372771.1
Qu      95265 E=     -392.4889240828 steps=  873 RMS= 0.73777E-03 Markov E=    -403.2363438     t=   372774.1
Qu      95266 E=     -403.3349014647 steps=  511 RMS= 0.98147E-03 Markov E=    -403.2363438     t=   372775.7
Qu      95267 E=     -403.3348867824 steps=  482 RMS= 0.93552E-03 Markov E=    -403.3349015     t=   372777.1
Qu      95268 E=     -403.3349214231 steps=  479 RMS= 0.66508E-03 Markov E=    -403.3348868     t=   372778.5
Qu      95269 E=     -401.9662654078 steps=  613 RMS= 0.98210E-03 Markov E=    -403.3349214     t=   372780.4
Qu      95270 E=     -404.0776797361 steps=  383 RMS= 0.97596E-03 Markov E=    -403.3349214     t=   372781.5
Qu      95271 E=     -403.3349045655 steps=  498 RMS= 0.79439E-03 Markov E=    -404.0776797     t=   372783.0
Qu      95272 E=     -391.6458843572 steps= 1275 RMS= 0.85295E-03 Markov E=    -403.3349046     t=   372787.8
Qu      95273 E=     -396.4322610663 steps=  772 RMS= 0.99329E-03 Markov E=    -403.3349046     t=   372790.4
Qu      95274 E=     -394.5708699318 steps=  920 RMS= 0.75911E-03 Markov E=    -403.3349046     t=   372793.8
Qu      95275 E=     -394.8938716739 steps=  755 RMS= 0.68205E-03 Markov E=    -403.3349046     t=   372796.4
Qu      95276 E=     -403.3349128599 steps=  553 RMS= 0.99488E-03 Markov E=    -403.3349046     t=   372798.1
Qu      95277 E=     -403.3348730278 steps=  444 RMS= 0.93202E-03 Markov E=    -403.3349129     t=   372799.4
Qu      95278 E=     -404.0776672785 steps=  374 RMS= 0.95935E-03 Markov E=    -403.3348730     t=   372800.4
Qu      95279 E=     -399.5182534216 steps=  663 RMS= 0.88434E-03 Markov E=    -404.0776673     t=   372802.6
Qu      95280 E=     -379.9032091262 steps=  611 RMS= 0.75207E-03 Markov E=    -399.5182534     t=   372804.5
Qu      95281 E=     -391.8341065806 steps=  768 RMS= 0.66456E-03 Markov E=    -399.5182534     t=   372807.1
Qu      95282 E=     -399.1362892919 steps=  827 RMS= 0.80717E-03 Markov E=    -399.5182534     t=   372809.8
Qu      95283 E=     2973.5709766420 steps=  778 RMS= 0.86177E-03 Markov E=    -399.5182534     t=   372812.4
Qu      95284 E=     -399.8184477852 steps=  613 RMS= 0.88888E-03 Markov E=    -399.5182534     t=   372814.4
Qu      95285 E=     -397.4568979555 steps=  449 RMS= 0.93950E-03 Markov E=    -399.8184478     t=   372815.7
Qu      95286 E=     -393.6381044896 steps=  616 RMS= 0.91373E-03 Markov E=    -397.4568980     t=   372817.6
Qu      95287 E=     -397.4569160808 steps=  506 RMS= 0.83877E-03 Markov E=    -397.4568980     t=   372819.2
Qu      95288 E=     -401.5388499933 steps=  653 RMS= 0.72723E-03 Markov E=    -397.4569161     t=   372821.3
Qu      95289 E=     -404.1383322012 steps=  989 RMS= 0.98772E-03 Markov E=    -401.5388500     t=   372824.9
Qu      95290 E=     -403.3361785586 steps=  701 RMS= 0.99026E-03 Markov E=    -404.1383322     t=   372827.2
Qu      95291 E=     1549.5093535359 steps=  738 RMS= 0.89398E-03 Markov E=    -403.3361786     t=   372829.7
Qu      95292 E=     -403.3350221928 steps=  723 RMS= 0.94504E-03 Markov E=    -403.3361786     t=   372832.1
Qu      95293 E=     -403.0542261182 steps=  678 RMS= 0.86096E-03 Markov E=    -403.3350222     t=   372834.3
Qu      95294 E=     -400.7596085993 steps=  683 RMS= 0.77644E-03 Markov E=    -403.0542261     t=   372836.6
Qu      95295 E=     -400.7595855734 steps=  569 RMS= 0.95324E-03 Markov E=    -400.7596086     t=   372838.4
Qu      95296 E=     -397.4113751083 steps=  905 RMS= 0.99222E-03 Markov E=    -400.7595856     t=   372841.5
Qu      95297 E=     -401.5387094073 steps=  646 RMS= 0.66745E-03 Markov E=    -400.7595856     t=   372843.6
Qu      95298 E=     -401.5386355982 steps=  611 RMS= 0.89609E-03 Markov E=    -401.5387094     t=   372845.6
Qu      95299 E=     -401.5387050108 steps=  838 RMS= 0.80341E-03 Markov E=    -401.5386356     t=   372848.5
Qu      95300 E=     -401.5385042467 steps=  509 RMS= 0.75696E-03 Markov E=    -401.5387050     t=   372850.0
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      95301 E=     -383.8378705580 steps=  740 RMS= 0.92483E-03 Markov E=    -401.5385042     t=   372852.5
Qu      95302 E=     -399.6094562010 steps=  605 RMS= 0.92713E-03 Markov E=    -401.5385042     t=   372854.3
Qu      95303 E=     -396.6508512314 steps=  704 RMS= 0.77308E-03 Markov E=    -401.5385042     t=   372856.7
Qu      95304 E=     -400.0938884531 steps=  514 RMS= 0.97434E-03 Markov E=    -401.5385042     t=   372858.2
Qu      95305 E=     -403.3348872259 steps=  483 RMS= 0.86736E-03 Markov E=    -401.5385042     t=   372859.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95306  did not converge
Qu      95306 E=     -404.6114012630 steps=  987 RMS= 0.13192     Markov E=    -403.3348872     t=   372863.2
Qu      95307 E=     -384.5217745862 steps=  674 RMS= 0.87587E-03 Markov E=    -404.6114013     t=   372865.4
Qu      95308 E=     -403.3349018998 steps=  552 RMS= 0.98876E-03 Markov E=    -404.6114013     t=   372867.1
Qu      95309 E=     3265.5640203505 steps=  648 RMS= 0.93276E-03 Markov E=    -403.3349019     t=   372869.3
Qu      95310 E=     -403.1981743355 steps=  717 RMS= 0.76885E-03 Markov E=    -403.3349019     t=   372871.6
Qu      95311 E=     -398.8647174380 steps=  796 RMS= 0.85756E-03 Markov E=    -403.1981743     t=   372874.4
Qu      95312 E=     -403.3189920495 steps=  763 RMS= 0.99838E-03 Markov E=    -403.1981743     t=   372877.0
Qu      95313 E=     -404.1002777641 steps=  575 RMS= 0.91869E-03 Markov E=    -403.3189920     t=   372878.8
WARNING - Quench   95314  did not converge
Qu      95314 E=  1009984.5703001850 steps=10000 RMS= 0.58280     Markov E=    -404.1002778     t=   372921.7
Qu      95315 E=     -397.8690947972 steps=  905 RMS= 0.85382E-03 Markov E=    -404.1002778     t=   372924.7
Qu      95316 E=     -399.5644247037 steps=  852 RMS= 0.96158E-03 Markov E=    -404.1002778     t=   372927.7
Qu      95317 E=     -404.1002425463 steps=  636 RMS= 0.70629E-03 Markov E=    -404.1002778     t=   372929.8
Qu      95318 E=     -389.5021724229 steps=  797 RMS= 0.88238E-03 Markov E=    -404.1002425     t=   372932.5
Qu      95319 E=     -389.7637314471 steps= 1216 RMS= 0.98805E-03 Markov E=    -404.1002425     t=   372937.0
Qu      95320 E=     -404.1002360959 steps=  632 RMS= 0.90884E-03 Markov E=    -404.1002425     t=   372939.1
Qu      95321 E=     -400.1819616955 steps=  981 RMS= 0.79030E-03 Markov E=    -404.1002361     t=   372942.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95322  did not converge
Qu      95322 E=     -389.6247320344 steps=  995 RMS= 0.76028E-01 Markov E=    -404.1002361     t=   372946.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95323  did not converge
Qu      95323 E=     -404.1567045946 steps=  975 RMS= 0.22608E-01 Markov E=    -404.1002361     t=   372950.0
Qu      95324 E=     -404.1002787098 steps=  695 RMS= 0.85328E-03 Markov E=    -404.1567046     t=   372952.3
Qu      95325 E=     -395.0640668526 steps=  706 RMS= 0.91845E-03 Markov E=    -404.1002787     t=   372954.6
Qu      95326 E=     -384.6545430296 steps=  717 RMS= 0.92984E-03 Markov E=    -404.1002787     t=   372957.1
Qu      95327 E=     -384.6405565947 steps=  768 RMS= 0.95384E-03 Markov E=    -404.1002787     t=   372959.5
Qu      95328 E=     -404.0050400825 steps=  671 RMS= 0.75734E-03 Markov E=    -404.1002787     t=   372961.8
WARNING - Quench   95329  did not converge
Qu      95329 E=   977155.5975174230 steps=10000 RMS=  1.7359     Markov E=    -404.0050401     t=   373004.9
Qu      95330 E=     -404.1002749616 steps=  525 RMS= 0.99122E-03 Markov E=    -404.0050401     t=   373006.5
Qu      95331 E=     -401.5385400641 steps=  877 RMS= 0.76049E-03 Markov E=    -404.1002750     t=   373009.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95332  did not converge
Qu      95332 E=     -395.5359606703 steps=  994 RMS= 0.68293     Markov E=    -401.5385401     t=   373013.2
WARNING - Quench   95333  did not converge
Qu      95333 E=  1044785.3695538510 steps=10000 RMS=  2.6738     Markov E=    -401.5385401     t=   373055.2
Qu      95334 E=     -401.5387356047 steps=  678 RMS= 0.80922E-03 Markov E=    -401.5385401     t=   373057.5
Qu      95335 E=     -401.5437957371 steps=  647 RMS= 0.77326E-03 Markov E=    -401.5387356     t=   373059.6
Qu      95336 E=     -401.5386769181 steps=  647 RMS= 0.69456E-03 Markov E=    -401.5437957     t=   373061.7
WARNING - Quench   95337  did not converge
Qu      95337 E=  1340938.5193278470 steps=10000 RMS=  1.6843     Markov E=    -401.5386769     t=   373104.6
Qu      95338 E=     -401.4954363181 steps=  614 RMS= 0.94090E-03 Markov E=    -401.5386769     t=   373106.5
Qu      95339 E=     -401.5387204959 steps=  692 RMS= 0.98464E-03 Markov E=    -401.4954363     t=   373108.9
Qu      95340 E=     -401.5382806572 steps=  532 RMS= 0.92947E-03 Markov E=    -401.5387205     t=   373110.5
Qu      95341 E=     -396.2701775161 steps=  883 RMS= 0.94050E-03 Markov E=    -401.5382807     t=   373113.6
Qu      95342 E=     -399.4639331290 steps=  905 RMS= 0.91687E-03 Markov E=    -401.5382807     t=   373116.9
Qu      95343 E=     -399.4607813407 steps=  648 RMS= 0.96621E-03 Markov E=    -399.4639331     t=   373119.0
Qu      95344 E=     -396.3718404062 steps=  555 RMS= 0.77363E-03 Markov E=    -399.4607813     t=   373120.7
Qu      95345 E=     -387.4549491907 steps=  708 RMS= 0.84391E-03 Markov E=    -399.4607813     t=   373123.1
Qu      95346 E=     -400.6032874631 steps=  478 RMS= 0.60151E-03 Markov E=    -399.4607813     t=   373124.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95347  did not converge
Qu      95347 E=  1170742.0818358090 steps=  517 RMS=  95.953     Markov E=    -400.6032875     t=   373127.4
Qu      95348 E=     -400.6032755582 steps=  569 RMS= 0.93439E-03 Markov E=    -400.6032875     t=   373129.2
Qu      95349 E=     -400.5022078423 steps=  769 RMS= 0.97017E-03 Markov E=    -400.6032756     t=   373131.7
Qu      95350 E=     -398.7443533346 steps=  668 RMS= 0.70052E-03 Markov E=    -400.5022078     t=   373133.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      95351 E=     -399.4596089670 steps=  454 RMS= 0.94295E-03 Markov E=    -400.5022078     t=   373135.2
Qu      95352 E=     -400.6032943739 steps=  540 RMS= 0.87872E-03 Markov E=    -400.5022078     t=   373136.8
Qu      95353 E=     -400.6036429317 steps=  750 RMS= 0.58128E-03 Markov E=    -400.6032944     t=   373139.4
Qu      95354 E=     -400.6032721789 steps=  467 RMS= 0.96734E-03 Markov E=    -400.6036429     t=   373140.7
Qu      95355 E=     -398.9331767579 steps=  818 RMS= 0.82178E-03 Markov E=    -400.6032722     t=   373143.5
Qu      95356 E=     -400.6032780555 steps=  664 RMS= 0.56595E-03 Markov E=    -400.6032722     t=   373145.7
Qu      95357 E=     -392.5167221884 steps=  889 RMS= 0.87016E-03 Markov E=    -400.6032781     t=   373148.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95358  did not converge
Qu      95358 E=     -396.4331188433 steps=  997 RMS=  3.0002     Markov E=    -400.6032781     t=   373152.5
Qu      95359 E=     -397.4916710773 steps=  678 RMS= 0.63818E-03 Markov E=    -400.6032781     t=   373154.7
Qu      95360 E=     2095.0005686307 steps=  776 RMS= 0.81261E-03 Markov E=    -400.6032781     t=   373157.4
Qu      95361 E=     -399.3182794238 steps=  745 RMS= 0.98469E-03 Markov E=    -400.6032781     t=   373160.0
Qu      95362 E=     -403.1614792429 steps= 1029 RMS= 0.50917E-03 Markov E=    -400.6032781     t=   373163.8
Qu      95363 E=     -396.1238410696 steps=  583 RMS= 0.92438E-03 Markov E=    -403.1614792     t=   373165.6
Qu      95364 E=     -403.1614165139 steps=  634 RMS= 0.94362E-03 Markov E=    -403.1614792     t=   373167.7
Qu      95365 E=     -381.5090737140 steps=  518 RMS= 0.90978E-03 Markov E=    -403.1614165     t=   373169.3
Qu      95366 E=     -402.3722121785 steps=  722 RMS= 0.99398E-03 Markov E=    -403.1614165     t=   373171.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95367  did not converge
Qu      95367 E=     -392.4891151502 steps=  993 RMS= 0.26588E-01 Markov E=    -403.1614165     t=   373175.1
Qu      95368 E=     -394.4542039478 steps=  764 RMS= 0.63388E-03 Markov E=    -403.1614165     t=   373177.7
Qu      95369 E=     -393.7941667560 steps=  856 RMS= 0.98450E-03 Markov E=    -403.1614165     t=   373180.6
Qu      95370 E=     -388.8645567913 steps= 1088 RMS= 0.99857E-03 Markov E=    -403.1614165     t=   373184.5
Qu      95371 E=     -403.1613944499 steps=  504 RMS= 0.82266E-03 Markov E=    -403.1614165     t=   373186.0
Qu      95372 E=     -402.6658613232 steps=  513 RMS= 0.95533E-03 Markov E=    -403.1613944     t=   373187.6
Qu      95373 E=     -403.0577933197 steps=  789 RMS= 0.75592E-03 Markov E=    -403.1613944     t=   373190.2
Qu      95374 E=     3281.8702462010 steps=  701 RMS= 0.94161E-03 Markov E=    -403.0577933     t=   373192.5
Qu      95375 E=     -402.8590712746 steps=  920 RMS= 0.88134E-03 Markov E=    -403.0577933     t=   373195.9
Qu      95376 E=     -402.8550716433 steps=  697 RMS= 0.92565E-03 Markov E=    -402.8590713     t=   373198.2
Qu      95377 E=     -396.0012617703 steps=  668 RMS= 0.79785E-03 Markov E=    -402.8550716     t=   373200.4
Qu      95378 E=     -402.8565190567 steps=  659 RMS= 0.89943E-03 Markov E=    -402.8550716     t=   373202.6
Qu      95379 E=     -400.9380715624 steps=  585 RMS= 0.86410E-03 Markov E=    -402.8565191     t=   373204.5
Qu      95380 E=     -402.8642021521 steps=  793 RMS= 0.49261E-03 Markov E=    -402.8565191     t=   373207.2
Qu      95381 E=     -402.8551901950 steps=  615 RMS= 0.90680E-03 Markov E=    -402.8642022     t=   373209.2
Qu      95382 E=     -394.6589278633 steps=  675 RMS= 0.87005E-03 Markov E=    -402.8551902     t=   373211.4
Qu      95383 E=     -402.7741844137 steps=  790 RMS= 0.88072E-03 Markov E=    -402.8551902     t=   373214.1
Qu      95384 E=     -397.9125081226 steps= 1130 RMS= 0.88652E-03 Markov E=    -402.7741844     t=   373218.2
Qu      95385 E=     3274.5541285934 steps=  684 RMS= 0.72313E-03 Markov E=    -402.7741844     t=   373220.4
Qu      95386 E=     -402.0961458284 steps=  968 RMS= 0.95074E-03 Markov E=    -402.7741844     t=   373223.9
Qu      95387 E=     -399.2714763378 steps=  633 RMS= 0.98015E-03 Markov E=    -402.0961458     t=   373226.0
Qu      95388 E=     -400.8356609648 steps=  799 RMS= 0.62048E-03 Markov E=    -402.0961458     t=   373228.7
Qu      95389 E=     6648.8725253960 steps= 1362 RMS= 0.90170E-03 Markov E=    -400.8356610     t=   373233.8
Qu      95390 E=     2784.9368906435 steps=  782 RMS= 0.86162E-03 Markov E=    -400.8356610     t=   373236.6
Qu      95391 E=     -400.7148339446 steps=  505 RMS= 0.73763E-03 Markov E=    -400.8356610     t=   373238.1
Qu      95392 E=     -400.7148128082 steps=  438 RMS= 0.88343E-03 Markov E=    -400.7148339     t=   373239.4
Qu      95393 E=     -400.9628032108 steps= 1324 RMS= 0.94790E-03 Markov E=    -400.7148128     t=   373244.9
Qu      95394 E=     -401.0341871016 steps=  913 RMS= 0.77216E-03 Markov E=    -400.9628032     t=   373248.1
Qu      95395 E=     -389.3664394446 steps=  885 RMS= 0.99853E-03 Markov E=    -401.0341871     t=   373251.3
Qu      95396 E=     -398.0322464945 steps=  467 RMS= 0.98092E-03 Markov E=    -401.0341871     t=   373252.6
Qu      95397 E=     -393.5311156678 steps=  668 RMS= 0.83853E-03 Markov E=    -401.0341871     t=   373254.9
Qu      95398 E=     -397.8507912099 steps=  988 RMS= 0.83108E-03 Markov E=    -401.0341871     t=   373258.4
Qu      95399 E=     -389.1718195335 steps=  680 RMS= 0.93250E-03 Markov E=    -401.0341871     t=   373260.6
Qu      95400 E=   149998.0466529667 steps= 6228 RMS= 0.71627E-03 Markov E=    -401.0341871     t=   373287.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95401  did not converge
Qu      95401 E=   558024.9108675707 steps= 8827 RMS= 0.60981E-02 Markov E=    -401.0341871     t=   373326.6
Qu      95402 E=     -394.6350002235 steps=  678 RMS= 0.98403E-03 Markov E=    -401.0341871     t=   373328.9
Qu      95403 E=     -387.2454019529 steps=  739 RMS= 0.99561E-03 Markov E=    -401.0341871     t=   373331.4
Qu      95404 E=     -401.0619432251 steps=  483 RMS= 0.91645E-03 Markov E=    -401.0341871     t=   373332.8
Qu      95405 E=     -392.6689485812 steps=  795 RMS= 0.86584E-03 Markov E=    -401.0619432     t=   373335.5
Qu      95406 E=     -398.7701698720 steps=  516 RMS= 0.97121E-03 Markov E=    -401.0619432     t=   373337.1
Qu      95407 E=     -393.4771443166 steps=  606 RMS= 0.81304E-03 Markov E=    -401.0619432     t=   373339.0
Qu      95408 E=     -389.2785666871 steps= 1005 RMS= 0.88033E-03 Markov E=    -401.0619432     t=   373342.6
Qu      95409 E=     -397.4060500726 steps=  458 RMS= 0.95020E-03 Markov E=    -401.0619432     t=   373343.9
Qu      95410 E=     -397.4235987658 steps=  794 RMS= 0.88936E-03 Markov E=    -401.0619432     t=   373346.6
Qu      95411 E=     -383.5855829961 steps=  800 RMS= 0.76996E-03 Markov E=    -401.0619432     t=   373349.4
Qu      95412 E=     2069.2904971895 steps=  664 RMS= 0.86649E-03 Markov E=    -401.0619432     t=   373351.7
Qu      95413 E=     -401.0618959110 steps=  683 RMS= 0.92984E-03 Markov E=    -401.0619432     t=   373354.0
Qu      95414 E=     -396.5856186307 steps=  694 RMS= 0.79869E-03 Markov E=    -401.0618959     t=   373356.3
Qu      95415 E=     -401.0620012299 steps= 1364 RMS= 0.98640E-03 Markov E=    -401.0618959     t=   373361.4
Qu      95416 E=     -382.9830106144 steps=  742 RMS= 0.91794E-03 Markov E=    -401.0620012     t=   373363.8
Qu      95417 E=     -376.5151638127 steps=  629 RMS= 0.83675E-03 Markov E=    -401.0620012     t=   373365.7
Qu      95418 E=     -382.2997696155 steps=  805 RMS= 0.51123E-03 Markov E=    -401.0620012     t=   373368.5
Qu      95419 E=     -398.9426599657 steps=  674 RMS= 0.67877E-03 Markov E=    -401.0620012     t=   373370.8
Qu      95420 E=     -390.7006415326 steps=  661 RMS= 0.83738E-03 Markov E=    -401.0620012     t=   373373.0
Qu      95421 E=     -401.0406818084 steps=  885 RMS= 0.67107E-03 Markov E=    -401.0620012     t=   373376.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95422  did not converge
Qu      95422 E=     2978.6206159146 steps=  993 RMS= 0.63507E-01 Markov E=    -401.0406818     t=   373379.9
Qu      95423 E=     -401.0618366085 steps=  468 RMS= 0.89485E-03 Markov E=    -401.0406818     t=   373381.2
Qu      95424 E=     -394.2403186435 steps=  662 RMS= 0.96258E-03 Markov E=    -401.0618366     t=   373383.5
Qu      95425 E=     -394.5108640414 steps=  798 RMS= 0.87533E-03 Markov E=    -401.0618366     t=   373386.3
Qu      95426 E=     -382.7191868389 steps=  851 RMS= 0.82258E-03 Markov E=    -401.0618366     t=   373389.1
Qu      95427 E=     -397.3155763271 steps=  545 RMS= 0.91048E-03 Markov E=    -401.0618366     t=   373390.9
Qu      95428 E=     2982.9715739265 steps=  922 RMS= 0.72769E-03 Markov E=    -401.0618366     t=   373394.1
Qu      95429 E=     -401.0619005991 steps=  638 RMS= 0.82435E-03 Markov E=    -401.0618366     t=   373396.2
Qu      95430 E=   147606.9571169853 steps= 5662 RMS= 0.53596E-03 Markov E=    -401.0619006     t=   373420.9
Qu      95431 E=     -396.4477460498 steps=  959 RMS= 0.99059E-03 Markov E=    -401.0619006     t=   373424.3
Qu      95432 E=     -396.2308795407 steps=  872 RMS= 0.60423E-03 Markov E=    -396.4477460     t=   373427.3
Qu      95433 E=     -394.8321836889 steps=  715 RMS= 0.83912E-03 Markov E=    -396.2308795     t=   373429.6
Qu      95434 E=     -383.8244776126 steps=  627 RMS= 0.96875E-03 Markov E=    -396.2308795     t=   373431.6
Qu      95435 E=     -396.6176614663 steps=  604 RMS= 0.91558E-03 Markov E=    -396.2308795     t=   373433.5
WARNING - Quench   95436  did not converge
Qu      95436 E=   924610.7245611944 steps=10000 RMS=  1.2671     Markov E=    -396.6176615     t=   373478.2
Qu      95437 E=     -396.6740100996 steps=  641 RMS= 0.79865E-03 Markov E=    -396.6176615     t=   373480.3
WARNING - Quench   95438  did not converge
Qu      95438 E=  1072641.7929521770 steps=10000 RMS= 0.46023E-01 Markov E=    -396.6740101     t=   373524.3
Qu      95439 E=     -392.1134768781 steps=  826 RMS= 0.81542E-03 Markov E=    -396.6740101     t=   373527.1
Qu      95440 E=     -392.4035938102 steps=  736 RMS= 0.80778E-03 Markov E=    -392.1134769     t=   373529.5
Qu      95441 E=     -391.8508165639 steps=  866 RMS= 0.97904E-03 Markov E=    -392.4035938     t=   373532.5
Qu      95442 E=     -391.9114424620 steps=  757 RMS= 0.99356E-03 Markov E=    -392.4035938     t=   373535.0
Qu      95443 E=     -382.4051031465 steps= 1137 RMS= 0.83648E-03 Markov E=    -391.9114425     t=   373539.2
Qu      95444 E=     -387.6083393492 steps=  598 RMS= 0.90208E-03 Markov E=    -391.9114425     t=   373541.1
Qu      95445 E=     -396.9185806520 steps=  579 RMS= 0.93410E-03 Markov E=    -391.9114425     t=   373542.9
Qu      95446 E=     -396.3807377363 steps=  415 RMS= 0.94489E-03 Markov E=    -396.9185807     t=   373544.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95447  did not converge
Qu      95447 E=   147092.4409971271 steps= 3889 RMS= 0.11856E-02 Markov E=    -396.9185807     t=   373560.7
Qu      95448 E=     -395.9203550603 steps=  556 RMS= 0.76176E-03 Markov E=    -396.9185807     t=   373562.4
Qu      95449 E=     -377.3185361884 steps=  618 RMS= 0.83231E-03 Markov E=    -395.9203551     t=   373564.4
Qu      95450 E=     -390.6605504738 steps=  822 RMS= 0.94441E-03 Markov E=    -395.9203551     t=   373567.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      95451 E=     -387.9882888139 steps=  682 RMS= 0.81548E-03 Markov E=    -395.9203551     t=   373569.6
Qu      95452 E=     -390.6706477998 steps=  965 RMS= 0.84134E-03 Markov E=    -395.9203551     t=   373573.2
Qu      95453 E=     -386.4523753420 steps=  690 RMS= 0.73375E-03 Markov E=    -395.9203551     t=   373575.4
Qu      95454 E=     -375.4314915293 steps=  755 RMS= 0.92309E-03 Markov E=    -395.9203551     t=   373578.0
Qu      95455 E=     -389.1865314785 steps=  901 RMS= 0.58385E-03 Markov E=    -395.9203551     t=   373581.2
Qu      95456 E=     -395.9203103783 steps=  676 RMS= 0.82385E-03 Markov E=    -395.9203551     t=   373583.5
Qu      95457 E=     -384.5419893489 steps=  629 RMS= 0.88902E-03 Markov E=    -395.9203104     t=   373585.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95458  did not converge
Qu      95458 E=   704842.9272853856 steps= 5788 RMS= 0.65401E-02 Markov E=    -395.9203104     t=   373611.6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      95459 E=     -378.2555462097 steps=  932 RMS= 0.91861E-03 Markov E=    -395.9203104     t=   373614.8
Qu      95460 E=     -395.9257455646 steps=  845 RMS= 0.97260E-03 Markov E=    -395.9203104     t=   373617.7
WARNING - Quench   95461  did not converge
Qu      95461 E=   429781.3389274291 steps=10000 RMS= 0.50717     Markov E=    -395.9257456     t=   373659.1
Qu      95462 E=     -389.1121563113 steps=  894 RMS= 0.80802E-03 Markov E=    -395.9257456     t=   373662.2
WARNING - Quench   95463  did not converge
Qu      95463 E=  1485972.8154621390 steps=10000 RMS= 0.32070     Markov E=    -395.9257456     t=   373706.1
Qu      95464 E=     -390.9384695535 steps=  724 RMS= 0.88671E-03 Markov E=    -395.9257456     t=   373708.5
Qu      95465 E=     4138.1942769885 steps=  917 RMS= 0.86737E-03 Markov E=    -395.9257456     t=   373711.7
Qu      95466 E=     -386.4856871806 steps=  824 RMS= 0.97074E-03 Markov E=    -395.9257456     t=   373714.5
Qu      95467 E=     -395.9203242152 steps=  389 RMS= 0.97643E-03 Markov E=    -395.9257456     t=   373715.6
Qu      95468 E=     -391.8225886885 steps=  734 RMS= 0.83648E-03 Markov E=    -395.9203242     t=   373718.0
Qu      95469 E=     -386.9287368792 steps=  584 RMS= 0.92430E-03 Markov E=    -395.9203242     t=   373719.9
Qu      95470 E=     -395.9202656513 steps=  516 RMS= 0.97248E-03 Markov E=    -395.9203242     t=   373721.4
Qu      95471 E=     -396.2574311161 steps=  760 RMS= 0.84996E-03 Markov E=    -395.9202657     t=   373724.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95472  did not converge
Qu      95472 E=  1048789.2467084200 steps= 9403 RMS= 0.26425E-01 Markov E=    -396.2574311     t=   373764.9
Qu      95473 E=     -394.3233866607 steps=  359 RMS= 0.97489E-03 Markov E=    -396.2574311     t=   373765.9
Qu      95474 E=     -396.2658011790 steps=  841 RMS= 0.96875E-03 Markov E=    -396.2574311     t=   373768.8
Qu      95475 E=     -383.2292363433 steps=  832 RMS= 0.76703E-03 Markov E=    -396.2658012     t=   373771.6
Qu      95476 E=     -396.2561293208 steps=  735 RMS= 0.87591E-03 Markov E=    -396.2658012     t=   373774.1
Qu      95477 E=     -377.1594914430 steps=  594 RMS= 0.99516E-03 Markov E=    -396.2561293     t=   373775.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95478  did not converge
Qu      95478 E=     -382.5130163857 steps=  993 RMS= 0.12966     Markov E=    -396.2561293     t=   373779.4
Qu      95479 E=     -382.7611033423 steps=  605 RMS= 0.60878E-03 Markov E=    -396.2561293     t=   373781.3
Qu      95480 E=     -382.4466656664 steps=  881 RMS= 0.62038E-03 Markov E=    -396.2561293     t=   373784.3
Qu      95481 E=     -396.2537270592 steps=  341 RMS= 0.97313E-03 Markov E=    -396.2561293     t=   373785.2
Qu      95482 E=     -386.6344449842 steps=  675 RMS= 0.78373E-03 Markov E=    -396.2537271     t=   373787.4
Qu      95483 E=     -396.1934233367 steps=  389 RMS= 0.94751E-03 Markov E=    -396.2537271     t=   373788.5
Qu      95484 E=     -395.4254542576 steps=  398 RMS= 0.90991E-03 Markov E=    -396.1934233     t=   373789.5
Qu      95485 E=     2975.5689494652 steps=  819 RMS= 0.85652E-03 Markov E=    -395.4254543     t=   373792.4
Qu      95486 E=     -389.9587418098 steps=  770 RMS= 0.92526E-03 Markov E=    -395.4254543     t=   373795.0
Qu      95487 E=     -396.2731511316 steps=  734 RMS= 0.80397E-03 Markov E=    -395.4254543     t=   373797.5
Qu      95488 E=     -389.2266344903 steps=  748 RMS= 0.73561E-03 Markov E=    -396.2731511     t=   373800.1
Qu      95489 E=     -394.3344085563 steps=  563 RMS= 0.97955E-03 Markov E=    -396.2731511     t=   373801.8
Qu      95490 E=     -396.1933970123 steps=  481 RMS= 0.76043E-03 Markov E=    -396.2731511     t=   373803.2
Qu      95491 E=     -386.4523791586 steps=  521 RMS= 0.87138E-03 Markov E=    -396.1933970     t=   373804.7
Qu      95492 E=     -382.4825000934 steps=  482 RMS= 0.98593E-03 Markov E=    -396.1933970     t=   373806.1
Qu      95493 E=     -396.2537668632 steps=  531 RMS= 0.87009E-03 Markov E=    -396.1933970     t=   373807.8
WARNING - Quench   95494  did not converge
Qu      95494 E=   416616.4857344352 steps=10000 RMS=  3.4524     Markov E=    -396.2537669     t=   373849.8
Qu      95495 E=     -395.1680023910 steps=  473 RMS= 0.93801E-03 Markov E=    -396.2537669     t=   373851.2
Qu      95496 E=     -396.2931142216 steps=  757 RMS= 0.99083E-03 Markov E=    -396.2537669     t=   373853.7
Qu      95497 E=     -384.9477644909 steps=  620 RMS= 0.78715E-03 Markov E=    -396.2931142     t=   373855.7
Qu      95498 E=     -385.6985501789 steps=  895 RMS= 0.74667E-03 Markov E=    -396.2931142     t=   373858.8
Qu      95499 E=     -385.7603270312 steps=  635 RMS= 0.92190E-03 Markov E=    -396.2931142     t=   373860.8
Qu      95500 E=     -379.6406639327 steps=  674 RMS= 0.82749E-03 Markov E=    -396.2931142     t=   373863.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      95501 E=     -389.6642975172 steps=  517 RMS= 0.97353E-03 Markov E=    -396.2931142     t=   373864.7
Qu      95502 E=     -378.7050118019 steps=  802 RMS= 0.96898E-03 Markov E=    -396.2931142     t=   373867.3
Qu      95503 E=     -396.2573106026 steps=  779 RMS= 0.79653E-03 Markov E=    -396.2931142     t=   373870.0
Qu      95504 E=     -391.9687466594 steps=  666 RMS= 0.99771E-03 Markov E=    -396.2573106     t=   373872.2
Qu      95505 E=     -396.1933994865 steps=  826 RMS= 0.99245E-03 Markov E=    -396.2573106     t=   373875.1
Qu      95506 E=     -393.4889435820 steps=  736 RMS= 0.82071E-03 Markov E=    -396.1933995     t=   373877.5
Qu      95507 E=     -396.2537531558 steps=  705 RMS= 0.93361E-03 Markov E=    -396.1933995     t=   373879.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95508  did not converge
Qu      95508 E=   416571.3955684160 steps= 6028 RMS= 0.35207E-02 Markov E=    -396.2537532     t=   373906.9
Qu      95509 E=     -381.5664403038 steps=  617 RMS= 0.74488E-03 Markov E=    -396.2537532     t=   373908.9
Qu      95510 E=     -396.2537812200 steps=  428 RMS= 0.74512E-03 Markov E=    -396.2537532     t=   373910.1
Qu      95511 E=     -376.5720676199 steps= 1027 RMS= 0.66907E-03 Markov E=    -396.2537812     t=   373913.9
Qu      95512 E=     -381.8619234678 steps=  802 RMS= 0.74767E-03 Markov E=    -396.2537812     t=   373916.6
Qu      95513 E=     -389.7711437200 steps=  833 RMS= 0.88017E-03 Markov E=    -396.2537812     t=   373919.6
Qu      95514 E=     -382.6451961299 steps=  586 RMS= 0.93796E-03 Markov E=    -396.2537812     t=   373921.4
Qu      95515 E=     -394.6362861223 steps=  913 RMS= 0.77300E-03 Markov E=    -396.2537812     t=   373924.7
Qu      95516 E=     -386.6344894116 steps=  609 RMS= 0.49073E-03 Markov E=    -396.2537812     t=   373926.7
Qu      95517 E=     -396.0416435723 steps=  718 RMS= 0.83094E-03 Markov E=    -396.2537812     t=   373929.1
Qu      95518 E=     -396.0402114264 steps=  454 RMS= 0.95068E-03 Markov E=    -396.0416436     t=   373930.4
Qu      95519 E=     -373.9361854241 steps=  678 RMS= 0.95134E-03 Markov E=    -396.0402114     t=   373932.8
Qu      95520 E=     -396.0402244885 steps=  508 RMS= 0.92141E-03 Markov E=    -396.0402114     t=   373934.3
Qu      95521 E=     -377.0503834605 steps=  769 RMS= 0.94569E-03 Markov E=    -396.0402245     t=   373936.8
Qu      95522 E=     -381.6038479260 steps=  570 RMS= 0.98130E-03 Markov E=    -396.0402245     t=   373938.5
Qu      95523 E=     -384.8041635104 steps=  748 RMS= 0.98048E-03 Markov E=    -396.0402245     t=   373941.0
Qu      95524 E=     -386.4579150225 steps=  960 RMS= 0.78024E-03 Markov E=    -396.0402245     t=   373944.4
Qu      95525 E=     -382.9308681536 steps=  772 RMS= 0.89846E-03 Markov E=    -396.0402245     t=   373947.0
Qu      95526 E=     -383.4116881799 steps=  784 RMS= 0.73570E-03 Markov E=    -396.0402245     t=   373949.7
Qu      95527 E=     -396.0406225381 steps=  473 RMS= 0.78177E-03 Markov E=    -396.0402245     t=   373951.1
Qu      95528 E=     -396.0401518426 steps=  400 RMS= 0.98935E-03 Markov E=    -396.0406225     t=   373952.1
Qu      95529 E=     -396.0402696338 steps=  437 RMS= 0.97991E-03 Markov E=    -396.0401518     t=   373953.3
Qu      95530 E=     -396.0402509778 steps=  396 RMS= 0.91341E-03 Markov E=    -396.0402696     t=   373954.4
Qu      95531 E=     -381.2365976008 steps=  514 RMS= 0.93709E-03 Markov E=    -396.0402510     t=   373956.0
WARNING - Quench   95532  did not converge
Qu      95532 E=   938594.5593351492 steps=10000 RMS=  1.0142     Markov E=    -396.0402510     t=   374001.2
Qu      95533 E=     -382.3983675614 steps=  495 RMS= 0.70576E-03 Markov E=    -396.0402510     t=   374002.6
Qu      95534 E=     -396.0402824307 steps=  524 RMS= 0.97319E-03 Markov E=    -396.0402510     t=   374004.2
Qu      95535 E=     -396.0402742374 steps=  467 RMS= 0.96331E-03 Markov E=    -396.0402824     t=   374005.5
Qu      95536 E=     -374.1448932793 steps=  717 RMS= 0.68649E-03 Markov E=    -396.0402742     t=   374008.0
Qu      95537 E=     -385.0219268322 steps=  954 RMS= 0.63663E-03 Markov E=    -396.0402742     t=   374011.4
Qu      95538 E=     -396.1052322039 steps=  522 RMS= 0.85597E-03 Markov E=    -396.0402742     t=   374013.0
Qu      95539 E=     -383.5787669341 steps= 1086 RMS= 0.72540E-03 Markov E=    -396.1052322     t=   374016.7
Qu      95540 E=     -396.1052037521 steps=  709 RMS= 0.83166E-03 Markov E=    -396.1052322     t=   374019.0
Qu      95541 E=     -396.1052338565 steps=  417 RMS= 0.65965E-03 Markov E=    -396.1052038     t=   374020.2
Qu      95542 E=     -375.8398781391 steps=  816 RMS= 0.59747E-03 Markov E=    -396.1052339     t=   374022.8
Qu      95543 E=     -380.8188204565 steps=  480 RMS= 0.97433E-03 Markov E=    -396.1052339     t=   374024.2
Qu      95544 E=     -386.4235981460 steps=  368 RMS= 0.87027E-03 Markov E=    -396.1052339     t=   374025.1
Qu      95545 E=     -396.1052054023 steps=  406 RMS= 0.92885E-03 Markov E=    -396.1052339     t=   374026.2
Qu      95546 E=     -382.9970006494 steps=  749 RMS= 0.80154E-03 Markov E=    -396.1052054     t=   374028.7
Qu      95547 E=     -396.1052252191 steps=  640 RMS= 0.77252E-03 Markov E=    -396.1052054     t=   374030.8
Qu      95548 E=     -381.7043833064 steps=  900 RMS= 0.83884E-03 Markov E=    -396.1052252     t=   374034.0
Qu      95549 E=     -386.7686746215 steps=  793 RMS= 0.95191E-03 Markov E=    -396.1052252     t=   374036.7
Qu      95550 E=     -401.0319634252 steps=  631 RMS= 0.97151E-03 Markov E=    -396.1052252     t=   374038.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      95551 E=     -392.0440183525 steps=  543 RMS= 0.98425E-03 Markov E=    -401.0319634     t=   374040.4
Qu      95552 E=     -401.0321447445 steps=  625 RMS= 0.99267E-03 Markov E=    -401.0319634     t=   374042.4
Qu      95553 E=     -401.0319793751 steps=  602 RMS= 0.79579E-03 Markov E=    -401.0321447     t=   374044.3
Qu      95554 E=     -401.0319845432 steps=  472 RMS= 0.75873E-03 Markov E=    -401.0319794     t=   374045.6
Qu      95555 E=     -379.8001588276 steps=  597 RMS= 0.97097E-03 Markov E=    -401.0319845     t=   374047.5
Qu      95556 E=     -378.5546540151 steps=  721 RMS= 0.95816E-03 Markov E=    -401.0319845     t=   374049.9
Qu      95557 E=     -401.0324630707 steps=  535 RMS= 0.98052E-03 Markov E=    -401.0319845     t=   374051.5
Qu      95558 E=     -389.5288649906 steps=  609 RMS= 0.69823E-03 Markov E=    -401.0324631     t=   374053.5
Qu      95559 E=     -401.0319897439 steps=  485 RMS= 0.92090E-03 Markov E=    -401.0324631     t=   374054.9
Qu      95560 E=     -388.2659748574 steps=  577 RMS= 0.73695E-03 Markov E=    -401.0319897     t=   374056.7
Qu      95561 E=     -387.0197290408 steps=  841 RMS= 0.83101E-03 Markov E=    -401.0319897     t=   374059.5
Qu      95562 E=     -394.4997750422 steps=  722 RMS= 0.96949E-03 Markov E=    -401.0319897     t=   374062.0
Qu      95563 E=     -393.3061477161 steps= 1124 RMS= 0.80268E-03 Markov E=    -401.0319897     t=   374066.1
Qu      95564 E=     -401.1994853042 steps=  646 RMS= 0.85932E-03 Markov E=    -401.0319897     t=   374068.2
Qu      95565 E=     -387.1565376892 steps=  640 RMS= 0.83440E-03 Markov E=    -401.1994853     t=   374070.2
Qu      95566 E=     -401.0319442255 steps=  667 RMS= 0.99537E-03 Markov E=    -401.1994853     t=   374072.4
Qu      95567 E=     -385.2649399545 steps=  776 RMS= 0.98724E-03 Markov E=    -401.0319442     t=   374075.0
Qu      95568 E=     -401.0319561075 steps=  448 RMS= 0.89298E-03 Markov E=    -401.0319442     t=   374076.3
Qu      95569 E=     -400.5573647328 steps=  605 RMS= 0.75310E-03 Markov E=    -401.0319561     t=   374078.2
Qu      95570 E=     -401.3766779155 steps=  621 RMS= 0.95330E-03 Markov E=    -400.5573647     t=   374080.2
Qu      95571 E=     -394.6288088605 steps=  796 RMS= 0.88388E-03 Markov E=    -401.3766779     t=   374082.9
Qu      95572 E=     -390.9589991833 steps=  704 RMS= 0.93945E-03 Markov E=    -401.3766779     t=   374085.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95573  did not converge
Qu      95573 E=     -391.0144764532 steps=  993 RMS= 0.14401E-01 Markov E=    -401.3766779     t=   374088.7
Qu      95574 E=     -389.9520361352 steps=  820 RMS= 0.98666E-03 Markov E=    -401.3766779     t=   374091.4
Qu      95575 E=     -392.5555378937 steps=  842 RMS= 0.62489E-03 Markov E=    -401.3766779     t=   374094.3
Qu      95576 E=     -386.5811572304 steps= 1033 RMS= 0.93725E-03 Markov E=    -401.3766779     t=   374098.2
Qu      95577 E=     -401.3765183233 steps=  369 RMS= 0.95678E-03 Markov E=    -401.3766779     t=   374099.1
Qu      95578 E=     -401.3765064622 steps=  804 RMS= 0.92488E-03 Markov E=    -401.3765183     t=   374101.9
Qu      95579 E=     -401.3766154219 steps=  652 RMS= 0.90357E-03 Markov E=    -401.3765065     t=   374104.1
Qu      95580 E=     -401.3765593459 steps=  433 RMS= 0.99498E-03 Markov E=    -401.3766154     t=   374105.2
Qu      95581 E=     2097.3102520790 steps=  645 RMS= 0.90044E-03 Markov E=    -401.3765593     t=   374107.3
Qu      95582 E=     -378.9545831612 steps=  720 RMS= 0.68664E-03 Markov E=    -401.3765593     t=   374109.8
WARNING - Quench   95583  did not converge
Qu      95583 E=   943531.3702511776 steps=10000 RMS=  3.8253     Markov E=    -401.3765593     t=   374152.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95584  did not converge
Qu      95584 E=   419041.9841458601 steps= 6631 RMS= 0.75090E-02 Markov E=    -401.3765593     t=   374179.3
Qu      95585 E=     -390.3392829597 steps=  687 RMS= 0.83893E-03 Markov E=    -401.3765593     t=   374181.6
Qu      95586 E=   148726.6374620873 steps= 4405 RMS= 0.77315E-03 Markov E=    -401.3765593     t=   374200.5
Qu      95587 E=     -390.3767826013 steps=  515 RMS= 0.99361E-03 Markov E=    -401.3765593     t=   374201.9
Qu      95588 E=     -390.7654384682 steps= 1065 RMS= 0.85422E-03 Markov E=    -401.3765593     t=   374205.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95589  did not converge
Qu      95589 E=     -389.0163187223 steps=  988 RMS= 0.56472E-01 Markov E=    -401.3765593     t=   374209.5
Qu      95590 E=     -388.9547369831 steps=  768 RMS= 0.98338E-03 Markov E=    -401.3765593     t=   374212.1
Qu      95591 E=     -401.3765607750 steps=  451 RMS= 0.81768E-03 Markov E=    -401.3765593     t=   374213.4
WARNING - Quench   95592  did not converge
Qu      95592 E=   419044.7138700527 steps=10000 RMS= 0.94950E-01 Markov E=    -401.3765608     t=   374256.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95593  did not converge
Qu      95593 E=   601043.1643962626 steps=  645 RMS=  42.547     Markov E=    -401.3765608     t=   374258.9
TRP   2 in SEG  1 has failed the amide bond check with angle65.547 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu      95594 E=     -401.3765607738 steps= 1115 RMS= 0.56159E-03 Markov E=    -401.3765608     t=   374263.0
Qu      95595 E=     -391.6082351672 steps= 1256 RMS= 0.95681E-03 Markov E=    -401.3765608     t=   374267.7
Qu      95596 E=     -394.6750208481 steps=  559 RMS= 0.83340E-03 Markov E=    -401.3765608     t=   374269.4
Qu      95597 E=     -390.9590529007 steps=  514 RMS= 0.88922E-03 Markov E=    -401.3765608     t=   374270.9
WARNING - Quench   95598  did not converge
Qu      95598 E=   388595.0721686068 steps=10000 RMS= 0.18846E-01 Markov E=    -401.3765608     t=   374314.8
Qu      95599 E=     -384.3280784457 steps=  700 RMS= 0.83671E-03 Markov E=    -401.3765608     t=   374317.1
Qu      95600 E=     -401.3764295079 steps=  937 RMS= 0.76559E-03 Markov E=    -401.3765608     t=   374320.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      95601 E=     -386.1986983307 steps=  541 RMS= 0.97062E-03 Markov E=    -401.3764295     t=   374322.2
Qu      95602 E=     -374.0169883752 steps=  581 RMS= 0.85731E-03 Markov E=    -401.3764295     t=   374324.0
Qu      95603 E=     -401.3791681749 steps=  502 RMS= 0.99536E-03 Markov E=    -401.3764295     t=   374325.5
Qu      95604 E=     -401.3765597900 steps=  694 RMS= 0.69700E-03 Markov E=    -401.3791682     t=   374327.8
Qu      95605 E=     -386.9833030093 steps=  845 RMS= 0.89280E-03 Markov E=    -401.3765598     t=   374330.7
Qu      95606 E=     -390.9589512210 steps=  598 RMS= 0.93595E-03 Markov E=    -401.3765598     t=   374332.5
Qu      95607 E=     -391.4135682964 steps=  663 RMS= 0.72262E-03 Markov E=    -401.3765598     t=   374334.7
Qu      95608 E=     -388.8541705394 steps=  392 RMS= 0.77691E-03 Markov E=    -401.3765598     t=   374335.7
Qu      95609 E=     -384.2813998884 steps=  931 RMS= 0.70237E-03 Markov E=    -401.3765598     t=   374339.0
Qu      95610 E=     2073.8677744794 steps= 1384 RMS= 0.96964E-03 Markov E=    -401.3765598     t=   374344.5
Qu      95611 E=     -382.3048548820 steps=  833 RMS= 0.92784E-03 Markov E=    -401.3765598     t=   374347.2
Qu      95612 E=     -386.6260214004 steps= 1031 RMS= 0.86829E-03 Markov E=    -401.3765598     t=   374351.0
Qu      95613 E=     -402.0103774709 steps= 1436 RMS= 0.97061E-03 Markov E=    -401.3765598     t=   374356.2
Qu      95614 E=     -390.5281164393 steps= 1196 RMS= 0.86559E-03 Markov E=    -402.0103775     t=   374360.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95615  did not converge
Qu      95615 E=     -402.2628524571 steps=  994 RMS= 0.28979E-01 Markov E=    -402.0103775     t=   374364.4
Qu      95616 E=     -389.9103958901 steps=  902 RMS= 0.74254E-03 Markov E=    -402.2628525     t=   374367.4
Qu      95617 E=     -402.3591447251 steps=  708 RMS= 0.93473E-03 Markov E=    -402.2628525     t=   374369.7
Qu      95618 E=     -401.7729251974 steps=  869 RMS= 0.82507E-03 Markov E=    -402.3591447     t=   374372.6
Qu      95619 E=     -399.6145915606 steps=  960 RMS= 0.63521E-03 Markov E=    -401.7729252     t=   374376.0
Qu      95620 E=     -401.0470563053 steps=  639 RMS= 0.98363E-03 Markov E=    -401.7729252     t=   374378.0
Qu      95621 E=     -401.0468960419 steps=  505 RMS= 0.88181E-03 Markov E=    -401.0470563     t=   374379.5
Qu      95622 E=     -376.6050956496 steps=  892 RMS= 0.65823E-03 Markov E=    -401.0468960     t=   374382.3
Qu      95623 E=     -392.0213722232 steps=  853 RMS= 0.99505E-03 Markov E=    -401.0468960     t=   374385.3
Qu      95624 E=     -401.0436966179 steps=  760 RMS= 0.68822E-03 Markov E=    -401.0468960     t=   374387.8
Qu      95625 E=     -393.1931917570 steps=  635 RMS= 0.86186E-03 Markov E=    -401.0436966     t=   374389.9
Qu      95626 E=     -389.6335526144 steps= 1081 RMS= 0.82723E-03 Markov E=    -401.0436966     t=   374393.8
Qu      95627 E=     -398.9634342224 steps=  570 RMS= 0.83231E-03 Markov E=    -401.0436966     t=   374395.6
Qu      95628 E=     -397.9944822585 steps=  457 RMS= 0.91653E-03 Markov E=    -401.0436966     t=   374396.9
Qu      95629 E=     -399.2015414201 steps=  692 RMS= 0.88128E-03 Markov E=    -401.0436966     t=   374399.2
Qu      95630 E=     -388.9979859276 steps=  766 RMS= 0.96941E-03 Markov E=    -399.2015414     t=   374401.8
Qu      95631 E=     -390.8630940028 steps=  931 RMS= 0.78517E-03 Markov E=    -399.2015414     t=   374405.0
Qu      95632 E=     -375.7980084698 steps=  834 RMS= 0.73934E-03 Markov E=    -399.2015414     t=   374407.9
Qu      95633 E=     -400.4064282434 steps=  638 RMS= 0.72275E-03 Markov E=    -399.2015414     t=   374410.0
Qu      95634 E=     -384.8704893097 steps=  832 RMS= 0.89177E-03 Markov E=    -400.4064282     t=   374412.8
Qu      95635 E=     -399.7154761946 steps=  495 RMS= 0.98747E-03 Markov E=    -400.4064282     t=   374414.2
Qu      95636 E=     -402.0213966500 steps=  776 RMS= 0.86979E-03 Markov E=    -399.7154762     t=   374416.8
Qu      95637 E=     -387.9498250244 steps=  760 RMS= 0.66585E-03 Markov E=    -402.0213966     t=   374419.3
Qu      95638 E=     -385.3415965463 steps=  684 RMS= 0.90552E-03 Markov E=    -402.0213966     t=   374421.5
Qu      95639 E=     -394.0045380613 steps=  826 RMS= 0.73535E-03 Markov E=    -402.0213966     t=   374424.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95640  did not converge
Qu      95640 E=     2104.3701222475 steps=  997 RMS= 0.63562E-01 Markov E=    -402.0213966     t=   374428.1
Qu      95641 E=     -401.0117543750 steps=  493 RMS= 0.98645E-03 Markov E=    -402.0213966     t=   374429.5
Qu      95642 E=     3318.2093121594 steps=  887 RMS= 0.74283E-03 Markov E=    -401.0117544     t=   374432.4
Qu      95643 E=     -401.3765488907 steps=  623 RMS= 0.95941E-03 Markov E=    -401.0117544     t=   374434.4
Qu      95644 E=     -380.8690098081 steps=  833 RMS= 0.96185E-03 Markov E=    -401.3765489     t=   374437.1
Qu      95645 E=     -394.2955962717 steps=  576 RMS= 0.95447E-03 Markov E=    -401.3765489     t=   374438.9
WARNING - Quench   95646  did not converge
Qu      95646 E=  1156345.2094714920 steps=10000 RMS= 0.87501     Markov E=    -401.3765489     t=   374483.8
Qu      95647 E=     -401.3765556710 steps=  653 RMS= 0.97685E-03 Markov E=    -401.3765489     t=   374486.0
Qu      95648 E=     -388.8134529829 steps=  459 RMS= 0.95520E-03 Markov E=    -401.3765557     t=   374487.2
WARNING - Quench   95649  did not converge
Qu      95649 E=  1013004.4735792040 steps=10000 RMS=  2.9010     Markov E=    -401.3765557     t=   374531.4
Qu      95650 E=     -374.3511604249 steps=  692 RMS= 0.77804E-03 Markov E=    -401.3765557     t=   374533.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      95651 E=     -390.7224874560 steps=  599 RMS= 0.90853E-03 Markov E=    -401.3765557     t=   374535.6
Qu      95652 E=     -397.5670499925 steps=  815 RMS= 0.92207E-03 Markov E=    -401.3765557     t=   374538.3
Qu      95653 E=     -377.9309653155 steps=  663 RMS= 0.91148E-03 Markov E=    -401.3765557     t=   374540.5
Qu      95654 E=     -401.3765469730 steps=  437 RMS= 0.94567E-03 Markov E=    -401.3765557     t=   374541.7
Qu      95655 E=     -391.3158250493 steps=  861 RMS= 0.78128E-03 Markov E=    -401.3765470     t=   374544.6
Qu      95656 E=     -390.3637697961 steps=  499 RMS= 0.87608E-03 Markov E=    -401.3765470     t=   374546.0
Qu      95657 E=     -390.9589969225 steps=  702 RMS= 0.80891E-03 Markov E=    -401.3765470     t=   374548.2
Qu      95658 E=     -391.0766474252 steps=  980 RMS= 0.99139E-03 Markov E=    -401.3765470     t=   374551.7
Qu      95659 E=     -390.9931572018 steps=  902 RMS= 0.88055E-03 Markov E=    -401.3765470     t=   374554.8
Qu      95660 E=     -369.3632595862 steps=  558 RMS= 0.96889E-03 Markov E=    -401.3765470     t=   374556.5
Qu      95661 E=     -392.2229209735 steps=  869 RMS= 0.59638E-03 Markov E=    -401.3765470     t=   374559.6
Qu      95662 E=     -391.0282080819 steps= 1329 RMS= 0.77028E-03 Markov E=    -401.3765470     t=   374564.6
Qu      95663 E=     -396.3991227265 steps=  540 RMS= 0.96500E-03 Markov E=    -401.3765470     t=   374566.2
Qu      95664 E=     -390.9589840927 steps=  735 RMS= 0.96866E-03 Markov E=    -401.3765470     t=   374568.6
Qu      95665 E=     -390.6816583655 steps=  577 RMS= 0.83005E-03 Markov E=    -401.3765470     t=   374570.4
Qu      95666 E=     -398.2260180687 steps=  774 RMS= 0.97154E-03 Markov E=    -401.3765470     t=   374573.0
WARNING - Quench   95667  did not converge
Qu      95667 E=  1070608.3296300540 steps=10000 RMS= 0.77924     Markov E=    -401.3765470     t=   374616.9
Qu      95668 E=     -401.3765286130 steps=  433 RMS= 0.95604E-03 Markov E=    -401.3765470     t=   374618.1
Qu      95669 E=     -389.2400058628 steps=  897 RMS= 0.75388E-03 Markov E=    -401.3765286     t=   374621.2
Qu      95670 E=     -401.0320070047 steps=  484 RMS= 0.66132E-03 Markov E=    -401.3765286     t=   374622.6
Qu      95671 E=     -387.6028639554 steps=  623 RMS= 0.98886E-03 Markov E=    -401.0320070     t=   374624.6
Qu      95672 E=     -401.0319849821 steps=  447 RMS= 0.88393E-03 Markov E=    -401.0320070     t=   374625.8
Qu      95673 E=     -401.1191442816 steps=  896 RMS= 0.55079E-03 Markov E=    -401.0319850     t=   374628.9
Qu      95674 E=     -375.5946135112 steps=  999 RMS= 0.86549E-03 Markov E=    -401.1191443     t=   374632.4
Qu      95675 E=     -390.9515928734 steps=  844 RMS= 0.69733E-03 Markov E=    -401.1191443     t=   374635.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95676  did not converge
Qu      95676 E=     -390.2499972695 steps=  997 RMS= 0.33123     Markov E=    -401.1191443     t=   374638.7
Qu      95677 E=     -385.4645797176 steps=  995 RMS= 0.97847E-03 Markov E=    -401.1191443     t=   374642.2
Qu      95678 E=     -384.0431126373 steps=  694 RMS= 0.88587E-03 Markov E=    -401.1191443     t=   374644.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95679  did not converge
Qu      95679 E=  1697934.3367143450 steps= 6457 RMS= 0.13925E-01 Markov E=    -401.1191443     t=   374672.8
Qu      95680 E=     -400.8615142693 steps=  410 RMS= 0.97607E-03 Markov E=    -401.1191443     t=   374673.9
Qu      95681 E=     -401.3765433616 steps=  442 RMS= 0.87393E-03 Markov E=    -400.8615143     t=   374675.1
Qu      95682 E=     -401.3765398412 steps=  392 RMS= 0.92804E-03 Markov E=    -401.3765434     t=   374676.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95683  did not converge
Qu      95683 E=     -388.0410733936 steps=  975 RMS= 0.12040E-01 Markov E=    -401.3765398     t=   374679.7
Qu      95684 E=     -401.3765572054 steps=  520 RMS= 0.96330E-03 Markov E=    -401.3765398     t=   374681.3
Qu      95685 E=     -389.0364380667 steps=  938 RMS= 0.82093E-03 Markov E=    -401.3765572     t=   374684.5
Qu      95686 E=     -401.0319869348 steps=  561 RMS= 0.92519E-03 Markov E=    -401.3765572     t=   374686.2
Qu      95687 E=     -377.4508851780 steps=  504 RMS= 0.95078E-03 Markov E=    -401.0319869     t=   374687.7
Qu      95688 E=     -390.4300863223 steps=  469 RMS= 0.93835E-03 Markov E=    -401.0319869     t=   374689.0
Qu      95689 E=     -397.0905607663 steps=  636 RMS= 0.78982E-03 Markov E=    -401.0319869     t=   374691.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95690  did not converge
Qu      95690 E=     -379.5202853093 steps=  995 RMS= 0.37488E-01 Markov E=    -401.0319869     t=   374694.5
Qu      95691 E=     -387.4464376665 steps=  840 RMS= 0.93534E-03 Markov E=    -401.0319869     t=   374697.4
Qu      95692 E=     -397.0905809788 steps=  527 RMS= 0.97882E-03 Markov E=    -401.0319869     t=   374699.0
Qu      95693 E=     -388.9059605349 steps=  763 RMS= 0.46620E-03 Markov E=    -401.0319869     t=   374701.7
Qu      95694 E=     -401.3765656669 steps=  504 RMS= 0.81780E-03 Markov E=    -401.0319869     t=   374703.2
Qu      95695 E=     -399.0544324226 steps=  490 RMS= 0.96372E-03 Markov E=    -401.3765657     t=   374704.6
Qu      95696 E=     -391.1043602688 steps=  450 RMS= 0.89140E-03 Markov E=    -401.3765657     t=   374705.9
Qu      95697 E=     -397.2074943195 steps=  781 RMS= 0.83021E-03 Markov E=    -401.3765657     t=   374708.6
Qu      95698 E=     -384.5649546843 steps=  703 RMS= 0.89437E-03 Markov E=    -397.2074943     t=   374711.0
Qu      95699 E=     -392.5563390219 steps=  745 RMS= 0.81865E-03 Markov E=    -397.2074943     t=   374713.6
Qu      95700 E=     -390.0954584192 steps=  725 RMS= 0.95670E-03 Markov E=    -397.2074943     t=   374716.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      95701 E=     -394.3378998103 steps=  799 RMS= 0.82799E-03 Markov E=    -397.2074943     t=   374718.9
Qu      95702 E=     -397.2047901988 steps=  562 RMS= 0.98268E-03 Markov E=    -397.2074943     t=   374720.7
Qu      95703 E=     -387.7751444796 steps=  736 RMS= 0.82412E-03 Markov E=    -397.2047902     t=   374723.2
Qu      95704 E=     -386.1016288491 steps=  546 RMS= 0.93236E-03 Markov E=    -397.2047902     t=   374724.9
Qu      95705 E=     -390.7365222718 steps=  800 RMS= 0.86493E-03 Markov E=    -397.2047902     t=   374727.6
Qu      95706 E=     -391.7599426074 steps=  994 RMS= 0.96197E-03 Markov E=    -397.2047902     t=   374731.1
Qu      95707 E=     -388.9035732709 steps=  415 RMS= 0.84145E-03 Markov E=    -397.2047902     t=   374732.3
Qu      95708 E=     -386.4367048962 steps=  702 RMS= 0.89345E-03 Markov E=    -397.2047902     t=   374734.6
Qu      95709 E=     -393.9569506703 steps=  902 RMS= 0.88784E-03 Markov E=    -397.2047902     t=   374737.8
Qu      95710 E=     -388.4804683923 steps=  607 RMS= 0.91150E-03 Markov E=    -397.2047902     t=   374739.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95711  did not converge
Qu      95711 E=   416570.4573830506 steps= 6525 RMS= 0.43444E-02 Markov E=    -397.2047902     t=   374769.1
Qu      95712 E=     -397.2047695529 steps=  560 RMS= 0.89018E-03 Markov E=    -397.2047902     t=   374770.9
Qu      95713 E=     -391.7492337548 steps=  657 RMS= 0.58457E-03 Markov E=    -397.2047696     t=   374773.0
Qu      95714 E=     -397.2046683409 steps=  332 RMS= 0.92672E-03 Markov E=    -397.2047696     t=   374773.8
Qu      95715 E=     -385.2491525348 steps=  706 RMS= 0.58491E-03 Markov E=    -397.2046683     t=   374776.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95716  did not converge
Qu      95716 E=     -397.6366279991 steps=  986 RMS= 0.17026E-01 Markov E=    -397.2046683     t=   374779.8
Qu      95717 E=     -386.5838086052 steps=  540 RMS= 0.91934E-03 Markov E=    -397.6366280     t=   374781.4
Qu      95718 E=     -389.4542220472 steps=  553 RMS= 0.97046E-03 Markov E=    -397.6366280     t=   374783.2
Qu      95719 E=     -397.2558420290 steps=  490 RMS= 0.82900E-03 Markov E=    -397.6366280     t=   374784.6
Qu      95720 E=     -400.3993095862 steps=  774 RMS= 0.93749E-03 Markov E=    -397.2558420     t=   374787.2
Qu      95721 E=     -400.3121128394 steps=  568 RMS= 0.82392E-03 Markov E=    -400.3993096     t=   374789.0
Qu      95722 E=     -387.4895929604 steps=  987 RMS= 0.74194E-03 Markov E=    -400.3121128     t=   374792.4
Qu      95723 E=     -400.3120744796 steps=  420 RMS= 0.99506E-03 Markov E=    -400.3121128     t=   374793.6
Qu      95724 E=     -401.1729802048 steps= 1140 RMS= 0.92491E-03 Markov E=    -400.3120745     t=   374797.6
Qu      95725 E=     -401.1820119422 steps=  720 RMS= 0.88307E-03 Markov E=    -401.1729802     t=   374800.0
Qu      95726 E=     -401.1728941646 steps=  650 RMS= 0.96248E-03 Markov E=    -401.1820119     t=   374802.1
Qu      95727 E=     -387.6928694632 steps=  760 RMS= 0.88322E-03 Markov E=    -401.1820119     t=   374804.6
Qu      95728 E=     3265.9725136150 steps=  885 RMS= 0.80583E-03 Markov E=    -401.1820119     t=   374807.8
Qu      95729 E=     3284.3070116691 steps=  693 RMS= 0.66007E-03 Markov E=    -401.1820119     t=   374810.1
Qu      95730 E=     -403.1432494540 steps=  768 RMS= 0.83569E-03 Markov E=    -401.1820119     t=   374812.7
Qu      95731 E=     -401.2025379522 steps=  529 RMS= 0.96707E-03 Markov E=    -403.1432495     t=   374814.3
Qu      95732 E=     -393.5585893600 steps=  593 RMS= 0.82152E-03 Markov E=    -403.1432495     t=   374816.2
Qu      95733 E=     -401.7044424036 steps=  595 RMS= 0.90563E-03 Markov E=    -403.1432495     t=   374818.0
Qu      95734 E=     -401.5144270607 steps=  782 RMS= 0.78032E-03 Markov E=    -403.1432495     t=   374820.7
Qu      95735 E=     -402.1054209093 steps=  613 RMS= 0.91691E-03 Markov E=    -401.5144271     t=   374822.6
Qu      95736 E=     -391.4107776663 steps=  788 RMS= 0.97123E-03 Markov E=    -402.1054209     t=   374825.2
Qu      95737 E=     -401.4107681183 steps=  496 RMS= 0.96898E-03 Markov E=    -402.1054209     t=   374826.6
Qu      95738 E=     -388.9810921857 steps=  726 RMS= 0.85929E-03 Markov E=    -401.4107681     t=   374829.0
Qu      95739 E=     -391.1913264454 steps=  552 RMS= 0.93198E-03 Markov E=    -401.4107681     t=   374830.6
Qu      95740 E=     -403.0543833971 steps=  691 RMS= 0.73234E-03 Markov E=    -401.4107681     t=   374832.9
Qu      95741 E=     -381.1322423971 steps=  760 RMS= 0.91415E-03 Markov E=    -403.0543834     t=   374835.3
Qu      95742 E=     -390.8766224123 steps=  829 RMS= 0.92950E-03 Markov E=    -403.0543834     t=   374838.0
Qu      95743 E=     -402.7986653433 steps=  521 RMS= 0.91091E-03 Markov E=    -403.0543834     t=   374839.6
Qu      95744 E=     -398.3477629560 steps=  716 RMS= 0.80908E-03 Markov E=    -402.7986653     t=   374842.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95745  did not converge
Qu      95745 E=     -358.9622381180 steps=  994 RMS= 0.25269E-02 Markov E=    -402.7986653     t=   374845.8
Qu      95746 E=     -387.1512094228 steps=  510 RMS= 0.97874E-03 Markov E=    -402.7986653     t=   374847.3
Qu      95747 E=     -385.9103730297 steps=  846 RMS= 0.94805E-03 Markov E=    -402.7986653     t=   374850.3
Qu      95748 E=     -385.3976535825 steps=  495 RMS= 0.89859E-03 Markov E=    -402.7986653     t=   374851.7
Qu      95749 E=     -388.3633447791 steps=  667 RMS= 0.87219E-03 Markov E=    -402.7986653     t=   374853.9
Qu      95750 E=     -391.4267452082 steps=  558 RMS= 0.96305E-03 Markov E=    -402.7986653     t=   374855.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench   95751  did not converge
Qu      95751 E=   607190.0043146919 steps=10000 RMS=  2.4845     Markov E=    -402.7986653     t=   374900.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95752  did not converge
Qu      95752 E=   402642.6915837768 steps= 6636 RMS= 0.92251E-02 Markov E=    -402.7986653     t=   374929.8
Qu      95753 E=     -402.7986273173 steps=  339 RMS= 0.82177E-03 Markov E=    -402.7986653     t=   374930.6
Qu      95754 E=     -402.4617112762 steps=  697 RMS= 0.75216E-03 Markov E=    -402.7986273     t=   374932.9
Qu      95755 E=     -402.4589408156 steps=  693 RMS= 0.80212E-03 Markov E=    -402.4617113     t=   374935.2
Qu      95756 E=     1929.4700178165 steps= 1069 RMS= 0.96885E-03 Markov E=    -402.4589408     t=   374939.2
Qu      95757 E=     -391.5524897460 steps=  788 RMS= 0.61880E-03 Markov E=    -402.4589408     t=   374941.7
Qu      95758 E=     -402.4589994364 steps= 1107 RMS= 0.80774E-03 Markov E=    -402.4589408     t=   374945.6
Qu      95759 E=     -402.4622076608 steps=  374 RMS= 0.93884E-03 Markov E=    -402.4589994     t=   374946.5
Qu      95760 E=     -386.8455760905 steps=  718 RMS= 0.79669E-03 Markov E=    -402.4622077     t=   374948.8
Qu      95761 E=     -402.7986575167 steps=  360 RMS= 0.98655E-03 Markov E=    -402.4622077     t=   374949.7
Qu      95762 E=     -396.3627150243 steps=  687 RMS= 0.85175E-03 Markov E=    -402.7986575     t=   374952.0
Qu      95763 E=     -401.8027292618 steps=  416 RMS= 0.89857E-03 Markov E=    -402.7986575     t=   374953.2
Qu      95764 E=     -383.1819308199 steps= 1399 RMS= 0.90598E-03 Markov E=    -401.8027293     t=   374958.6
Qu      95765 E=     -387.1874237669 steps=  495 RMS= 0.92871E-03 Markov E=    -401.8027293     t=   374960.0
Qu      95766 E=     -401.8026829706 steps=  420 RMS= 0.99665E-03 Markov E=    -401.8027293     t=   374961.2
Qu      95767 E=     -401.8027196005 steps=  314 RMS= 0.86231E-03 Markov E=    -401.8026830     t=   374961.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95768  did not converge
Qu      95768 E=     -387.2941005954 steps=  990 RMS= 0.29746E-01 Markov E=    -401.8027196     t=   374965.5
Qu      95769 E=     -403.4333775016 steps=  416 RMS= 0.64605E-03 Markov E=    -401.8027196     t=   374966.6
Qu      95770 E=     -389.3365168714 steps=  619 RMS= 0.71911E-03 Markov E=    -403.4333775     t=   374968.6
Qu      95771 E=     -369.3730665755 steps= 1034 RMS= 0.98681E-03 Markov E=    -403.4333775     t=   374972.4
Qu      95772 E=     -386.6593074712 steps=  714 RMS= 0.84220E-03 Markov E=    -403.4333775     t=   374974.7
Qu      95773 E=     -403.4333971679 steps=  695 RMS= 0.66660E-03 Markov E=    -403.4333775     t=   374977.0
Qu      95774 E=     -403.4331461068 steps=  737 RMS= 0.73699E-03 Markov E=    -403.4333972     t=   374979.5
Qu      95775 E=     -391.9094617531 steps=  370 RMS= 0.96002E-03 Markov E=    -403.4331461     t=   374980.5
Qu      95776 E=     -389.1461366173 steps=  518 RMS= 0.88687E-03 Markov E=    -403.4331461     t=   374982.0
Qu      95777 E=     -403.4333447068 steps=  602 RMS= 0.79981E-03 Markov E=    -403.4331461     t=   374983.9
Qu      95778 E=     -403.4333808316 steps=  415 RMS= 0.71367E-03 Markov E=    -403.4333447     t=   374985.0
Qu      95779 E=     -382.2310290827 steps=  608 RMS= 0.79193E-03 Markov E=    -403.4333808     t=   374986.9
Qu      95780 E=     -403.0864139434 steps=  721 RMS= 0.83797E-03 Markov E=    -403.4333808     t=   374989.3
Qu      95781 E=     -396.5508223047 steps=  600 RMS= 0.81204E-03 Markov E=    -403.0864139     t=   374991.2
Qu      95782 E=     -383.0167119128 steps=  521 RMS= 0.99354E-03 Markov E=    -403.0864139     t=   374992.8
Qu      95783 E=     -393.6975506865 steps=  979 RMS= 0.78017E-03 Markov E=    -403.0864139     t=   374996.2
Qu      95784 E=     -402.0084402366 steps=  439 RMS= 0.98789E-03 Markov E=    -403.0864139     t=   374997.4
Qu      95785 E=     -402.0753076777 steps=  695 RMS= 0.75526E-03 Markov E=    -402.0084402     t=   374999.6
Qu      95786 E=     -387.5383578626 steps=  729 RMS= 0.98024E-03 Markov E=    -402.0753077     t=   375002.0
Qu      95787 E=     -401.6607599142 steps=  838 RMS= 0.63090E-03 Markov E=    -402.0753077     t=   375004.9
Qu      95788 E=     -378.7623314890 steps=  862 RMS= 0.88902E-03 Markov E=    -401.6607599     t=   375007.9
WARNING - Quench   95789  did not converge
Qu      95789 E=   947466.6860878556 steps=10000 RMS= 0.74546E-01 Markov E=    -401.6607599     t=   375050.4
Qu      95790 E=     -401.9182564689 steps=  653 RMS= 0.99750E-03 Markov E=    -401.6607599     t=   375052.5
Qu      95791 E=     -401.6607699323 steps=  475 RMS= 0.99270E-03 Markov E=    -401.9182565     t=   375053.8
Qu      95792 E=     -391.9068912397 steps=  696 RMS= 0.98678E-03 Markov E=    -401.6607699     t=   375056.1
Qu      95793 E=     -401.6607538785 steps=  437 RMS= 0.79775E-03 Markov E=    -401.6607699     t=   375057.3
Qu      95794 E=     -391.1021201472 steps=  678 RMS= 0.88616E-03 Markov E=    -401.6607539     t=   375059.6
Qu      95795 E=     -385.2947989572 steps=  909 RMS= 0.69547E-03 Markov E=    -401.6607539     t=   375062.7
Qu      95796 E=     -389.2399893583 steps=  484 RMS= 0.96336E-03 Markov E=    -401.6607539     t=   375064.1
Qu      95797 E=     -401.9135444869 steps=  348 RMS= 0.91017E-03 Markov E=    -401.6607539     t=   375064.9
Qu      95798 E=     -376.1631738644 steps= 1206 RMS= 0.83398E-03 Markov E=    -401.9135445     t=   375069.5
Qu      95799 E=     -391.6896246914 steps=  578 RMS= 0.86383E-03 Markov E=    -401.9135445     t=   375071.3
Qu      95800 E=     -403.9775060623 steps=  842 RMS= 0.93634E-03 Markov E=    -401.9135445     t=   375074.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      95801 E=     -403.5458064771 steps=  859 RMS= 0.96613E-03 Markov E=    -403.9775061     t=   375077.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95802  did not converge
Qu      95802 E=   973923.6946816748 steps= 9371 RMS= 0.19618E-01 Markov E=    -403.5458065     t=   375119.0
Qu      95803 E=     -391.2535515871 steps=  908 RMS= 0.95874E-03 Markov E=    -403.5458065     t=   375122.2
Qu      95804 E=     -401.9135141161 steps=  371 RMS= 0.99756E-03 Markov E=    -403.5458065     t=   375123.2
Qu      95805 E=     -401.9135491146 steps=  638 RMS= 0.93080E-03 Markov E=    -401.9135141     t=   375125.2
Qu      95806 E=     -383.5381319424 steps=  508 RMS= 0.85872E-03 Markov E=    -401.9135491     t=   375126.7
Qu      95807 E=     -401.9135385809 steps=  479 RMS= 0.97815E-03 Markov E=    -401.9135491     t=   375128.1
Qu      95808 E=     -402.8700745017 steps=  545 RMS= 0.61576E-03 Markov E=    -401.9135386     t=   375129.8
Qu      95809 E=     -402.8730689718 steps=  711 RMS= 0.94742E-03 Markov E=    -402.8700745     t=   375132.1
Qu      95810 E=     -392.3945696296 steps=  796 RMS= 0.76155E-03 Markov E=    -402.8730690     t=   375134.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95811  did not converge
Qu      95811 E=   607177.0588321012 steps= 8491 RMS= 0.49242E-01 Markov E=    -402.8730690     t=   375172.5
Qu      95812 E=     -381.4364864312 steps=  715 RMS= 0.82463E-03 Markov E=    -402.8730690     t=   375174.8
Qu      95813 E=     -402.8700504048 steps=  456 RMS= 0.82520E-03 Markov E=    -402.8730690     t=   375176.1
Qu      95814 E=     -402.8553828840 steps=  360 RMS= 0.75250E-03 Markov E=    -402.8700504     t=   375177.0
Qu      95815 E=     -395.5428998435 steps=  631 RMS= 0.96285E-03 Markov E=    -402.8553829     t=   375179.0
Qu      95816 E=     -393.6475337484 steps=  701 RMS= 0.99332E-03 Markov E=    -402.8553829     t=   375181.4
Qu      95817 E=     -389.6867528219 steps=  731 RMS= 0.83782E-03 Markov E=    -402.8553829     t=   375183.9
Qu      95818 E=     -386.1117689417 steps=  862 RMS= 0.83089E-03 Markov E=    -402.8553829     t=   375186.9
Qu      95819 E=     -396.1364837289 steps=  465 RMS= 0.75364E-03 Markov E=    -402.8553829     t=   375188.2
Qu      95820 E=     -389.1736094831 steps=  591 RMS= 0.97754E-03 Markov E=    -402.8553829     t=   375190.1
Qu      95821 E=     -402.8672891600 steps=  365 RMS= 0.90767E-03 Markov E=    -402.8553829     t=   375191.0
Qu      95822 E=     -398.5246757558 steps=  516 RMS= 0.88361E-03 Markov E=    -402.8672892     t=   375192.6
WARNING - Quench   95823  did not converge
Qu      95823 E=   416706.0444516285 steps=10000 RMS= 0.18426     Markov E=    -402.8672892     t=   375237.2
Qu      95824 E=     -402.9200584194 steps=  768 RMS= 0.76208E-03 Markov E=    -402.8672892     t=   375239.8
Qu      95825 E=     -404.4544952061 steps=  861 RMS= 0.94115E-03 Markov E=    -402.9200584     t=   375242.7
Qu      95826 E=     -392.2179563059 steps=  733 RMS= 0.88655E-03 Markov E=    -404.4544952     t=   375245.1
Qu      95827 E=     -403.4880232952 steps=  815 RMS= 0.94450E-03 Markov E=    -404.4544952     t=   375247.8
Qu      95828 E=     -402.2599424009 steps=  579 RMS= 0.87767E-03 Markov E=    -403.4880233     t=   375249.7
Qu      95829 E=     -402.9890975836 steps=  826 RMS= 0.63156E-03 Markov E=    -403.4880233     t=   375252.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95830  did not converge
Qu      95830 E=     3276.3846033900 steps=  992 RMS= 0.14417E-01 Markov E=    -402.9890976     t=   375256.2
Qu      95831 E=     -403.0640491670 steps=  680 RMS= 0.83819E-03 Markov E=    -402.9890976     t=   375258.4
Qu      95832 E=     -403.5198304175 steps=  908 RMS= 0.85898E-03 Markov E=    -403.0640492     t=   375261.6
Qu      95833 E=     -403.6836790482 steps=  372 RMS= 0.92204E-03 Markov E=    -403.5198304     t=   375262.5
Qu      95834 E=     -400.3963444950 steps=  643 RMS= 0.98859E-03 Markov E=    -403.6836790     t=   375264.6
Qu      95835 E=     -403.6836725920 steps=  415 RMS= 0.86840E-03 Markov E=    -403.6836790     t=   375265.7
Qu      95836 E=     -389.2906801150 steps=  800 RMS= 0.84570E-03 Markov E=    -403.6836726     t=   375268.4
Qu      95837 E=     -403.6836350723 steps=  350 RMS= 0.97904E-03 Markov E=    -403.6836726     t=   375269.3
Qu      95838 E=     -393.5407493578 steps=  788 RMS= 0.99357E-03 Markov E=    -403.6836351     t=   375272.0
Qu      95839 E=     -403.6836698006 steps=  396 RMS= 0.93955E-03 Markov E=    -403.6836351     t=   375273.1
WARNING - Quench   95840  did not converge
Qu      95840 E=  1639599.5816125770 steps=10000 RMS= 0.92359     Markov E=    -403.6836698     t=   375316.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95841  did not converge
Qu      95841 E=   416570.5755521848 steps= 8758 RMS= 0.31271E-02 Markov E=    -403.6836698     t=   375355.3
Qu      95842 E=     -399.7190790284 steps= 1113 RMS= 0.68591E-03 Markov E=    -403.6836698     t=   375359.3
Qu      95843 E=     -394.2454667960 steps=  775 RMS= 0.87944E-03 Markov E=    -403.6836698     t=   375361.9
Qu      95844 E=     -389.8175422482 steps=  613 RMS= 0.91976E-03 Markov E=    -403.6836698     t=   375363.9
Qu      95845 E=     -403.3518261174 steps=  651 RMS= 0.73338E-03 Markov E=    -403.6836698     t=   375365.9
Qu      95846 E=     -394.5293312752 steps=  417 RMS= 0.72103E-03 Markov E=    -403.3518261     t=   375367.1
Qu      95847 E=     -396.5691159186 steps=  387 RMS= 0.77462E-03 Markov E=    -403.3518261     t=   375368.1
Qu      95848 E=     -388.8859869024 steps=  505 RMS= 0.94091E-03 Markov E=    -403.3518261     t=   375369.6
Qu      95849 E=     -390.7499215316 steps=  616 RMS= 0.75638E-03 Markov E=    -403.3518261     t=   375371.5
Qu      95850 E=     -398.1101743827 steps=  497 RMS= 0.75239E-03 Markov E=    -403.3518261     t=   375372.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      95851 E=     -385.4813174774 steps=  608 RMS= 0.97498E-03 Markov E=    -403.3518261     t=   375374.8
Qu      95852 E=     -401.6139731773 steps=  387 RMS= 0.91372E-03 Markov E=    -403.3518261     t=   375375.8
Qu      95853 E=     -401.1217728440 steps=  688 RMS= 0.94155E-03 Markov E=    -401.6139732     t=   375378.1
Qu      95854 E=     3327.4092985759 steps=  722 RMS= 0.98966E-03 Markov E=    -401.1217728     t=   375380.5
Qu      95855 E=     2097.8649801436 steps=  553 RMS= 0.86716E-03 Markov E=    -401.1217728     t=   375382.2
Qu      95856 E=     -398.9982056303 steps=  744 RMS= 0.83946E-03 Markov E=    -401.1217728     t=   375384.6
Qu      95857 E=     -376.7680381672 steps=  639 RMS= 0.82191E-03 Markov E=    -401.1217728     t=   375386.7
Qu      95858 E=     -385.9184784097 steps=  647 RMS= 0.92687E-03 Markov E=    -401.1217728     t=   375388.8
Qu      95859 E=     -384.4310281494 steps=  606 RMS= 0.62213E-03 Markov E=    -401.1217728     t=   375390.7
Qu      95860 E=     -378.1896654896 steps=  648 RMS= 0.96041E-03 Markov E=    -401.1217728     t=   375392.7
Qu      95861 E=     -401.1718679685 steps=  772 RMS= 0.81761E-03 Markov E=    -401.1217728     t=   375395.3
Qu      95862 E=     -386.9870945879 steps=  783 RMS= 0.80894E-03 Markov E=    -401.1718680     t=   375398.1
Qu      95863 E=     -401.2798961695 steps=  478 RMS= 0.99518E-03 Markov E=    -401.1718680     t=   375399.5
Qu      95864 E=     -381.6819223537 steps=  667 RMS= 0.73628E-03 Markov E=    -401.2798962     t=   375401.6
Qu      95865 E=     -398.4497418379 steps=  560 RMS= 0.85049E-03 Markov E=    -401.2798962     t=   375403.3
Qu      95866 E=     -397.3817284505 steps=  832 RMS= 0.74966E-03 Markov E=    -398.4497418     t=   375406.3
Qu      95867 E=     -395.1021638556 steps=  558 RMS= 0.92203E-03 Markov E=    -397.3817285     t=   375408.0
Qu      95868 E=     -390.1942356359 steps=  427 RMS= 0.98112E-03 Markov E=    -397.3817285     t=   375409.2
Qu      95869 E=     -395.6837084165 steps=  462 RMS= 0.94719E-03 Markov E=    -397.3817285     t=   375410.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95870  did not converge
Qu      95870 E=   416570.6003536016 steps= 7446 RMS= 0.24366E-01 Markov E=    -395.6837084     t=   375444.1
Qu      95871 E=     -394.1558238400 steps=  511 RMS= 0.98664E-03 Markov E=    -395.6837084     t=   375445.6
WARNING - Quench   95872  did not converge
Qu      95872 E=  1771319.1447404660 steps=10000 RMS= 0.14452     Markov E=    -394.1558238     t=   375486.9
Qu      95873 E=     -382.4837962614 steps=  509 RMS= 0.99604E-03 Markov E=    -394.1558238     t=   375488.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95874  did not converge
Qu      95874 E=   429600.1908818328 steps= 7811 RMS= 0.34919E-01 Markov E=    -394.1558238     t=   375521.7
Qu      95875 E=     -385.0997899665 steps=  907 RMS= 0.90061E-03 Markov E=    -394.1558238     t=   375524.9
Qu      95876 E=     -394.6608245445 steps=  349 RMS= 0.89363E-03 Markov E=    -394.1558238     t=   375525.8
Qu      95877 E=     -397.2034080856 steps=  624 RMS= 0.93518E-03 Markov E=    -394.6608245     t=   375527.8
Qu      95878 E=     -397.2033978136 steps=  659 RMS= 0.84041E-03 Markov E=    -397.2034081     t=   375530.0
Qu      95879 E=     -397.2034104481 steps=  436 RMS= 0.75751E-03 Markov E=    -397.2033978     t=   375531.2
Qu      95880 E=     -390.4075180485 steps=  821 RMS= 0.96236E-03 Markov E=    -397.2034104     t=   375534.0
Qu      95881 E=     -391.7955014865 steps=  706 RMS= 0.72676E-03 Markov E=    -397.2034104     t=   375536.4
Qu      95882 E=     -397.6562256453 steps=  620 RMS= 0.99147E-03 Markov E=    -397.2034104     t=   375538.3
Qu      95883 E=     -393.2826940963 steps=  645 RMS= 0.94943E-03 Markov E=    -397.6562256     t=   375540.5
Qu      95884 E=     -396.9142815546 steps=  714 RMS= 0.97238E-03 Markov E=    -397.6562256     t=   375542.9
Qu      95885 E=     -391.3591093767 steps=  593 RMS= 0.96133E-03 Markov E=    -396.9142816     t=   375544.7
Qu      95886 E=     -396.8627276162 steps=  863 RMS= 0.94890E-03 Markov E=    -396.9142816     t=   375547.8
Qu      95887 E=     -397.2038979310 steps=  702 RMS= 0.64412E-03 Markov E=    -396.8627276     t=   375550.1
Qu      95888 E=     -387.8036308805 steps=  699 RMS= 0.97755E-03 Markov E=    -397.2038979     t=   375552.5
Qu      95889 E=     -389.7307325204 steps=  669 RMS= 0.82022E-03 Markov E=    -397.2038979     t=   375554.7
Qu      95890 E=     -391.1733223982 steps=  760 RMS= 0.81433E-03 Markov E=    -397.2038979     t=   375557.3
WARNING - Quench   95891  did not converge
Qu      95891 E=   969217.1704034166 steps=10000 RMS= 0.47130     Markov E=    -397.2038979     t=   375599.7
WARNING - Quench   95892  did not converge
Qu      95892 E=   926443.3541036724 steps=10000 RMS= 0.83141     Markov E=    -397.2038979     t=   375643.2
Qu      95893 E=     -394.6608754790 steps=  479 RMS= 0.97739E-03 Markov E=    -397.2038979     t=   375644.6
Qu      95894 E=     -385.0494327619 steps=  661 RMS= 0.87696E-03 Markov E=    -397.2038979     t=   375646.8
Qu      95895 E=     -396.4010308415 steps=  744 RMS= 0.84150E-03 Markov E=    -397.2038979     t=   375649.3
Qu      95896 E=     -401.1767833405 steps=  681 RMS= 0.83783E-03 Markov E=    -397.2038979     t=   375651.6
Qu      95897 E=     -401.1532175037 steps=  783 RMS= 0.62059E-03 Markov E=    -401.1767833     t=   375654.2
Qu      95898 E=     -401.1251071439 steps=  658 RMS= 0.96893E-03 Markov E=    -401.1532175     t=   375656.3
Qu      95899 E=     -401.6933106365 steps=  752 RMS= 0.84637E-03 Markov E=    -401.1251071     t=   375658.8
Qu      95900 E=     -397.7229562747 steps=  574 RMS= 0.94544E-03 Markov E=    -401.6933106     t=   375660.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      95901 E=     -401.7221555886 steps= 1255 RMS= 0.84829E-03 Markov E=    -401.6933106     t=   375665.3
Qu      95902 E=     -366.7786929200 steps=  597 RMS= 0.85868E-03 Markov E=    -401.7221556     t=   375667.2
Qu      95903 E=     -375.5024313824 steps=  643 RMS= 0.86439E-03 Markov E=    -401.7221556     t=   375669.1
Qu      95904 E=     -401.7221220939 steps=  485 RMS= 0.95379E-03 Markov E=    -401.7221556     t=   375670.5
Qu      95905 E=     -399.1170152047 steps=  495 RMS= 0.93313E-03 Markov E=    -401.7221221     t=   375672.0
WARNING - Quench   95906  did not converge
Qu      95906 E=   429921.9259672155 steps=10000 RMS= 0.11060E-01 Markov E=    -401.7221221     t=   375715.0
Qu      95907 E=     -390.7230540174 steps=  748 RMS= 0.90576E-03 Markov E=    -401.7221221     t=   375717.5
Qu      95908 E=     -392.0516655500 steps=  665 RMS= 0.88981E-03 Markov E=    -401.7221221     t=   375719.7
Qu      95909 E=     -383.5955443360 steps=  804 RMS= 0.96103E-03 Markov E=    -401.7221221     t=   375722.5
Qu      95910 E=     -394.7913347272 steps=  434 RMS= 0.82302E-03 Markov E=    -401.7221221     t=   375723.7
Qu      95911 E=     -389.4715512596 steps=  774 RMS= 0.63755E-03 Markov E=    -401.7221221     t=   375726.3
Qu      95912 E=     -382.0575059106 steps=  626 RMS= 0.84200E-03 Markov E=    -401.7221221     t=   375728.2
Qu      95913 E=     -389.4860858907 steps=  822 RMS= 0.69009E-03 Markov E=    -401.7221221     t=   375730.9
Qu      95914 E=     -376.1622765407 steps=  662 RMS= 0.77693E-03 Markov E=    -401.7221221     t=   375733.2
Qu      95915 E=     -386.2021954222 steps=  550 RMS= 0.92287E-03 Markov E=    -401.7221221     t=   375734.8
Qu      95916 E=     2072.6668752410 steps=  906 RMS= 0.90263E-03 Markov E=    -401.7221221     t=   375738.2
Qu      95917 E=     -391.1115675269 steps=  770 RMS= 0.97168E-03 Markov E=    -401.7221221     t=   375740.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95918  did not converge
Qu      95918 E=     -393.1542698969 steps=  994 RMS=  2.1223     Markov E=    -401.7221221     t=   375744.4
WARNING - Quench   95919  did not converge
Qu      95919 E=   969215.5342487016 steps=10000 RMS=  2.0420     Markov E=    -401.7221221     t=   375789.6
Qu      95920 E=     -394.0061501779 steps=  675 RMS= 0.99842E-03 Markov E=    -401.7221221     t=   375791.9
Qu      95921 E=     -395.1864756457 steps=  456 RMS= 0.90382E-03 Markov E=    -401.7221221     t=   375793.2
Qu      95922 E=     -399.4105563380 steps=  599 RMS= 0.84359E-03 Markov E=    -401.7221221     t=   375795.1
Qu      95923 E=     -383.8074357513 steps=  727 RMS= 0.69170E-03 Markov E=    -399.4105563     t=   375797.4
Qu      95924 E=     -401.1767976828 steps=  623 RMS= 0.88529E-03 Markov E=    -399.4105563     t=   375799.4
Qu      95925 E=     -400.6775360512 steps=  691 RMS= 0.66780E-03 Markov E=    -401.1767977     t=   375801.7
Qu      95926 E=     -401.1532487091 steps=  639 RMS= 0.96581E-03 Markov E=    -401.1767977     t=   375803.8
WARNING - Quench   95927  did not converge
Qu      95927 E=   969215.4484509146 steps=10000 RMS=  3.7459     Markov E=    -401.1532487     t=   375845.5
Qu      95928 E=     -395.3919208572 steps=  593 RMS= 0.69041E-03 Markov E=    -401.1532487     t=   375847.4
Qu      95929 E=     -379.0741984526 steps=  981 RMS= 0.96032E-03 Markov E=    -395.3919209     t=   375850.8
Qu      95930 E=     -400.2941668711 steps=  981 RMS= 0.90991E-03 Markov E=    -395.3919209     t=   375854.4
WARNING - Quench   95931  did not converge
Qu      95931 E=   942876.3482103758 steps=10000 RMS=  2.2257     Markov E=    -400.2941669     t=   375897.2
Qu      95932 E=     -400.3789330013 steps=  633 RMS= 0.86638E-03 Markov E=    -400.2941669     t=   375899.2
Qu      95933 E=     -400.2082138197 steps=  572 RMS= 0.96390E-03 Markov E=    -400.3789330     t=   375901.0
Qu      95934 E=     -397.5341347467 steps=  792 RMS= 0.95243E-03 Markov E=    -400.2082138     t=   375903.7
Qu      95935 E=     -387.1634368482 steps=  438 RMS= 0.87232E-03 Markov E=    -400.2082138     t=   375904.9
Qu      95936 E=     -380.3310807055 steps=  685 RMS= 0.82256E-03 Markov E=    -400.2082138     t=   375907.1
Qu      95937 E=     -396.2344599539 steps=  358 RMS= 0.85035E-03 Markov E=    -400.2082138     t=   375908.0
Qu      95938 E=     -393.9971417950 steps=  550 RMS= 0.94786E-03 Markov E=    -400.2082138     t=   375909.7
Qu      95939 E=     -382.6129157536 steps=  837 RMS= 0.47764E-03 Markov E=    -400.2082138     t=   375912.5
Qu      95940 E=     -387.2360578772 steps=  934 RMS= 0.91185E-03 Markov E=    -400.2082138     t=   375915.6
Qu      95941 E=     -383.8602172037 steps=  454 RMS= 0.91881E-03 Markov E=    -400.2082138     t=   375916.9
Qu      95942 E=     -387.6578040788 steps=  754 RMS= 0.79085E-03 Markov E=    -400.2082138     t=   375919.4
WARNING - Quench   95943  did not converge
Qu      95943 E=  1070619.4396211930 steps=10000 RMS= 0.28486     Markov E=    -400.2082138     t=   375963.1
Qu      95944 E=     -391.2021343804 steps=  705 RMS= 0.89788E-03 Markov E=    -400.2082138     t=   375965.5
Qu      95945 E=     -384.5180501984 steps=  838 RMS= 0.86491E-03 Markov E=    -400.2082138     t=   375968.3
Qu      95946 E=     -398.8964650342 steps=  394 RMS= 0.92732E-03 Markov E=    -400.2082138     t=   375969.4
Qu      95947 E=     -388.6639364380 steps=  795 RMS= 0.44876E-03 Markov E=    -398.8964650     t=   375972.1
Qu      95948 E=     -388.1750965784 steps=  449 RMS= 0.67858E-03 Markov E=    -398.8964650     t=   375973.4
Qu      95949 E=     -376.1841838674 steps=  892 RMS= 0.51583E-03 Markov E=    -398.8964650     t=   375976.5
Qu      95950 E=     -388.4729991137 steps=  720 RMS= 0.86529E-03 Markov E=    -398.8964650     t=   375978.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      95951 E=     -394.7563592986 steps=  677 RMS= 0.87432E-03 Markov E=    -398.8964650     t=   375981.1
Qu      95952 E=     -398.8965169078 steps=  415 RMS= 0.92021E-03 Markov E=    -398.8964650     t=   375982.2
Qu      95953 E=     -398.5574892755 steps=  718 RMS= 0.80625E-03 Markov E=    -398.8965169     t=   375984.6
Qu      95954 E=     -373.1438420962 steps= 1021 RMS= 0.83396E-03 Markov E=    -398.8965169     t=   375987.9
Qu      95955 E=     -386.3584941622 steps=  447 RMS= 0.95242E-03 Markov E=    -398.8965169     t=   375989.2
Qu      95956 E=     -395.7096784089 steps=  966 RMS= 0.98214E-03 Markov E=    -398.8965169     t=   375992.6
Qu      95957 E=     -381.3471839779 steps=  661 RMS= 0.94119E-03 Markov E=    -398.8965169     t=   375994.7
WARNING - Quench   95958  did not converge
Qu      95958 E=  1697940.0223334100 steps=10000 RMS= 0.47949     Markov E=    -398.8965169     t=   376036.5
Qu      95959 E=     -386.2561227523 steps=  661 RMS= 0.81837E-03 Markov E=    -398.8965169     t=   376038.8
Qu      95960 E=     -395.0187342141 steps=  935 RMS= 0.75447E-03 Markov E=    -398.8965169     t=   376042.1
Qu      95961 E=     -387.8877827912 steps=  721 RMS= 0.97664E-03 Markov E=    -395.0187342     t=   376044.6
Qu      95962 E=     -399.0394043736 steps=  734 RMS= 0.89521E-03 Markov E=    -395.0187342     t=   376047.0
Qu      95963 E=     -396.6700536463 steps=  634 RMS= 0.93126E-03 Markov E=    -399.0394044     t=   376049.1
Qu      95964 E=     -395.9402466486 steps=  525 RMS= 0.95746E-03 Markov E=    -399.0394044     t=   376050.7
Qu      95965 E=     -387.4365938435 steps=  618 RMS= 0.91274E-03 Markov E=    -395.9402466     t=   376052.6
Qu      95966 E=     -389.8257594199 steps=  785 RMS= 0.97243E-03 Markov E=    -395.9402466     t=   376055.2
Qu      95967 E=     -391.6149024788 steps=  948 RMS= 0.91229E-03 Markov E=    -395.9402466     t=   376058.5
Qu      95968 E=     -383.6823207452 steps=  804 RMS= 0.84906E-03 Markov E=    -395.9402466     t=   376061.3
Qu      95969 E=   416504.5121120279 steps= 8954 RMS= 0.89118E-03 Markov E=    -395.9402466     t=   376101.3
Qu      95970 E=     -399.0258718341 steps=  851 RMS= 0.86491E-03 Markov E=    -395.9402466     t=   376104.2
Qu      95971 E=     -400.0419201080 steps=  527 RMS= 0.90192E-03 Markov E=    -399.0258718     t=   376105.8
Qu      95972 E=     -387.6577569258 steps=  584 RMS= 0.93634E-03 Markov E=    -400.0419201     t=   376107.6
Qu      95973 E=     -391.5504636621 steps= 1114 RMS= 0.65568E-03 Markov E=    -400.0419201     t=   376111.6
WARNING - Quench   95974  did not converge
Qu      95974 E=   970165.8346864606 steps=10000 RMS= 0.33847     Markov E=    -400.0419201     t=   376155.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   95975  did not converge
Qu      95975 E=     -400.1920623477 steps=  992 RMS= 0.67373E-01 Markov E=    -400.0419201     t=   376158.8
Qu      95976 E=     -399.6729038647 steps=  955 RMS= 0.89503E-03 Markov E=    -400.1920623     t=   376162.3
Qu      95977 E=     -391.3372650283 steps=  714 RMS= 0.86915E-03 Markov E=    -400.1920623     t=   376164.6
Qu      95978 E=     -399.6127256589 steps=  668 RMS= 0.91702E-03 Markov E=    -400.1920623     t=   376166.9
Qu      95979 E=     -394.7060354522 steps=  781 RMS= 0.82859E-03 Markov E=    -399.6127257     t=   376169.5
Qu      95980 E=     -377.0726197678 steps=  518 RMS= 0.97197E-03 Markov E=    -394.7060355     t=   376171.1
Qu      95981 E=     -386.4509253267 steps=  638 RMS= 0.85201E-03 Markov E=    -394.7060355     t=   376173.1
Qu      95982 E=     -380.7260767246 steps=  499 RMS= 0.81115E-03 Markov E=    -394.7060355     t=   376174.6
Qu      95983 E=     -393.9357658304 steps=  627 RMS= 0.96705E-03 Markov E=    -394.7060355     t=   376176.6
Qu      95984 E=     -399.2203639408 steps=  700 RMS= 0.86572E-03 Markov E=    -393.9357658     t=   376178.9
Qu      95985 E=     -392.6187053452 steps=  833 RMS= 0.70892E-03 Markov E=    -399.2203639     t=   376181.7
Qu      95986 E=     -399.3785024225 steps= 1353 RMS= 0.88518E-03 Markov E=    -399.2203639     t=   376186.8
Qu      95987 E=     -386.4298399774 steps=  969 RMS= 0.94326E-03 Markov E=    -399.3785024     t=   376190.2
WARNING - Quench   95988  did not converge
Qu      95988 E=   996488.2560548598 steps=10000 RMS=  2.3245     Markov E=    -399.3785024     t=   376234.3
WARNING - Quench   95989  did not converge
Qu      95989 E=  2264228.5343144890 steps=10000 RMS=  14.134     Markov E=    -399.3785024     t=   376278.1
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      95990 E=     -382.2257317571 steps=  767 RMS= 0.77696E-03 Markov E=    -399.3785024     t=   376280.7
Qu      95991 E=     -399.3784774839 steps=  449 RMS= 0.98227E-03 Markov E=    -399.3785024     t=   376282.0
Qu      95992 E=     -383.4149963497 steps=  734 RMS= 0.76236E-03 Markov E=    -399.3784775     t=   376284.5
Qu      95993 E=     -393.7120539448 steps=  592 RMS= 0.78484E-03 Markov E=    -399.3784775     t=   376286.4
Qu      95994 E=     -381.2573353739 steps=  667 RMS= 0.73576E-03 Markov E=    -399.3784775     t=   376288.6
Qu      95995 E=     -396.9949365834 steps=  519 RMS= 0.83160E-03 Markov E=    -399.3784775     t=   376290.1
Qu      95996 E=     -392.6348883652 steps=  611 RMS= 0.78337E-03 Markov E=    -399.3784775     t=   376292.1
Qu      95997 E=     -399.9727273072 steps=  919 RMS= 0.94783E-03 Markov E=    -399.3784775     t=   376295.3
Qu      95998 E=     -400.2081978723 steps=  434 RMS= 0.98293E-03 Markov E=    -399.9727273     t=   376296.5
Qu      95999 E=     -400.2081958547 steps=  422 RMS= 0.98528E-03 Markov E=    -400.2081979     t=   376297.6
Qu      96000 E=     -381.0959181558 steps=  691 RMS= 0.77689E-03 Markov E=    -400.2081959     t=   376299.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      96001 E=     -400.2091378728 steps=  484 RMS= 0.99448E-03 Markov E=    -400.2081959     t=   376301.3
Qu      96002 E=     -386.0155141689 steps=  852 RMS= 0.31767E-03 Markov E=    -400.2091379     t=   376304.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96003  did not converge
Qu      96003 E=   428807.8780419986 steps= 6992 RMS= 0.44262E-02 Markov E=    -400.2091379     t=   376334.9
Qu      96004 E=     -400.0419385110 steps=  575 RMS= 0.99816E-03 Markov E=    -400.2091379     t=   376336.8
Qu      96005 E=     -400.3655306088 steps=  709 RMS= 0.96127E-03 Markov E=    -400.0419385     t=   376339.1
Qu      96006 E=     -386.9666214100 steps=  538 RMS= 0.75052E-03 Markov E=    -400.3655306     t=   376340.7
Qu      96007 E=     -400.2092900030 steps=  708 RMS= 0.73317E-03 Markov E=    -400.3655306     t=   376343.0
Qu      96008 E=     -400.2081976740 steps=  703 RMS= 0.82670E-03 Markov E=    -400.2092900     t=   376345.3
Qu      96009 E=     -382.6787232816 steps=  681 RMS= 0.89457E-03 Markov E=    -400.2081977     t=   376347.5
Qu      96010 E=     -400.0419104682 steps=  410 RMS= 0.86482E-03 Markov E=    -400.2081977     t=   376348.6
Qu      96011 E=     -399.4575098632 steps=  702 RMS= 0.93698E-03 Markov E=    -400.0419105     t=   376351.0
Qu      96012 E=     -385.9430579992 steps=  779 RMS= 0.85509E-03 Markov E=    -399.4575099     t=   376353.8
Qu      96013 E=     -385.4284450380 steps=  810 RMS= 0.67136E-03 Markov E=    -399.4575099     t=   376356.5
Qu      96014 E=     -387.6269891208 steps=  775 RMS= 0.85003E-03 Markov E=    -399.4575099     t=   376359.2
Qu      96015 E=     -402.0107320359 steps=  642 RMS= 0.92582E-03 Markov E=    -399.4575099     t=   376361.3
Qu      96016 E=     -393.2273945943 steps=  711 RMS= 0.90972E-03 Markov E=    -402.0107320     t=   376363.7
Qu      96017 E=     -397.0032947166 steps=  698 RMS= 0.97152E-03 Markov E=    -402.0107320     t=   376366.1
Qu      96018 E=     -396.2983987418 steps=  826 RMS= 0.92991E-03 Markov E=    -402.0107320     t=   376369.0
Qu      96019 E=     -392.5116673918 steps=  839 RMS= 0.96660E-03 Markov E=    -402.0107320     t=   376372.0
WARNING - Quench   96020  did not converge
Qu      96020 E=   428370.7195296281 steps=10000 RMS= 0.25007E-01 Markov E=    -402.0107320     t=   376415.1
Qu      96021 E=     -399.8408408199 steps=  672 RMS= 0.94028E-03 Markov E=    -402.0107320     t=   376417.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96022  did not converge
Qu      96022 E=   402447.4764387526 steps= 8954 RMS= 0.29774E-02 Markov E=    -402.0107320     t=   376456.9
Qu      96023 E=     -398.3114234509 steps=  788 RMS= 0.66906E-03 Markov E=    -402.0107320     t=   376459.6
Qu      96024 E=     -383.4608505150 steps=  896 RMS= 0.73422E-03 Markov E=    -402.0107320     t=   376462.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96025  did not converge
Qu      96025 E=   602774.3991563900 steps= 9036 RMS= 0.19228E-02 Markov E=    -402.0107320     t=   376502.9
Qu      96026 E=     -402.8961729766 steps=  705 RMS= 0.61742E-03 Markov E=    -402.0107320     t=   376505.2
Qu      96027 E=     -397.9828886732 steps=  620 RMS= 0.98272E-03 Markov E=    -402.8961730     t=   376507.3
Qu      96028 E=     -402.8549533523 steps=  732 RMS= 0.94147E-03 Markov E=    -402.8961730     t=   376509.7
Qu      96029 E=     -391.2749325654 steps=  866 RMS= 0.77789E-03 Markov E=    -402.8549534     t=   376512.8
Qu      96030 E=     -401.8361297272 steps=  742 RMS= 0.96025E-03 Markov E=    -402.8549534     t=   376515.4
WARNING - Quench   96031  did not converge
Qu      96031 E=   969212.2358592862 steps=10000 RMS=  3.6551     Markov E=    -402.8549534     t=   376558.5
Qu      96032 E=     -393.0298776778 steps=  669 RMS= 0.97379E-03 Markov E=    -402.8549534     t=   376560.7
Qu      96033 E=     -395.4731879632 steps=  480 RMS= 0.89794E-03 Markov E=    -402.8549534     t=   376562.1
Qu      96034 E=     -390.5543309317 steps=  775 RMS= 0.97127E-03 Markov E=    -402.8549534     t=   376564.6
Qu      96035 E=     -402.8541952519 steps=  475 RMS= 0.87719E-03 Markov E=    -402.8549534     t=   376566.0
Qu      96036 E=     -401.7815847737 steps=  502 RMS= 0.96798E-03 Markov E=    -402.8541953     t=   376567.5
Qu      96037 E=     -402.8542161779 steps=  437 RMS= 0.88764E-03 Markov E=    -402.8541953     t=   376568.7
Qu      96038 E=     -403.4423443936 steps=  670 RMS= 0.85764E-03 Markov E=    -402.8542162     t=   376570.9
Qu      96039 E=     -387.8158747294 steps=  758 RMS= 0.73544E-03 Markov E=    -403.4423444     t=   376573.5
Qu      96040 E=     -403.4372871178 steps=  750 RMS= 0.92526E-03 Markov E=    -403.4423444     t=   376576.0
Qu      96041 E=     -399.9258103196 steps=  577 RMS= 0.86641E-03 Markov E=    -403.4372871     t=   376577.8
Qu      96042 E=     -389.0870555308 steps=  569 RMS= 0.96062E-03 Markov E=    -403.4372871     t=   376579.6
Qu      96043 E=     -399.2627773236 steps=  723 RMS= 0.83898E-03 Markov E=    -403.4372871     t=   376582.0
Qu      96044 E=     -403.6750981945 steps=  406 RMS= 0.92625E-03 Markov E=    -403.4372871     t=   376583.1
Qu      96045 E=     -404.2224652888 steps=  791 RMS= 0.90917E-03 Markov E=    -403.6750982     t=   376585.8
Qu      96046 E=     -393.4809084401 steps=  478 RMS= 0.90674E-03 Markov E=    -404.2224653     t=   376587.2
Qu      96047 E=     -404.1017791491 steps=  616 RMS= 0.90719E-03 Markov E=    -404.2224653     t=   376589.1
Qu      96048 E=     -393.7813505618 steps=  751 RMS= 0.74072E-03 Markov E=    -404.1017791     t=   376591.6
Qu      96049 E=     -400.0710096224 steps=  500 RMS= 0.98447E-03 Markov E=    -404.1017791     t=   376593.0
Qu      96050 E=     -401.0239868368 steps=  691 RMS= 0.81920E-03 Markov E=    -404.1017791     t=   376595.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      96051 E=     -404.1018173464 steps=  467 RMS= 0.98150E-03 Markov E=    -404.1017791     t=   376596.8
Qu      96052 E=     -404.1017999147 steps=  391 RMS= 0.88710E-03 Markov E=    -404.1018173     t=   376597.8
Qu      96053 E=     -391.5552931282 steps=  908 RMS= 0.93789E-03 Markov E=    -404.1017999     t=   376601.0
Qu      96054 E=     -393.4331858224 steps=  752 RMS= 0.65240E-03 Markov E=    -404.1017999     t=   376603.5
Qu      96055 E=     -404.1018126818 steps=  625 RMS= 0.76678E-03 Markov E=    -404.1017999     t=   376605.5
Qu      96056 E=     -391.2077735431 steps=  807 RMS= 0.86874E-03 Markov E=    -404.1018127     t=   376608.2
WARNING - Quench   96057  did not converge
Qu      96057 E=   403361.3035107836 steps=10000 RMS=  1.8542     Markov E=    -404.1018127     t=   376649.9
Qu      96058 E=     -391.5702814452 steps=  614 RMS= 0.71865E-03 Markov E=    -404.1018127     t=   376651.9
Qu      96059 E=     -403.6751057524 steps=  489 RMS= 0.88341E-03 Markov E=    -404.1018127     t=   376653.3
Qu      96060 E=     -393.3987952790 steps=  657 RMS= 0.96377E-03 Markov E=    -403.6751058     t=   376655.4
Qu      96061 E=     -403.6750304683 steps=  351 RMS= 0.99082E-03 Markov E=    -403.6751058     t=   376656.3
Qu      96062 E=     -403.6754253655 steps=  724 RMS= 0.70785E-03 Markov E=    -403.6750305     t=   376658.7
Qu      96063 E=     -392.1669263060 steps=  885 RMS= 0.58536E-03 Markov E=    -403.6754254     t=   376661.7
Qu      96064 E=     -400.2445807907 steps=  541 RMS= 0.79308E-03 Markov E=    -403.6754254     t=   376663.3
Qu      96065 E=     -398.9558044353 steps=  764 RMS= 0.71069E-03 Markov E=    -403.6754254     t=   376665.9
Qu      96066 E=     -403.6751020744 steps=  679 RMS= 0.94107E-03 Markov E=    -403.6754254     t=   376668.2
Qu      96067 E=     -404.8490037050 steps=  981 RMS= 0.71493E-03 Markov E=    -403.6751021     t=   376671.7
Qu      96068 E=     -387.5452747295 steps=  772 RMS= 0.59213E-03 Markov E=    -404.8490037     t=   376674.2
Qu      96069 E=     -402.9138126490 steps=  796 RMS= 0.83742E-03 Markov E=    -404.8490037     t=   376677.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96070  did not converge
Qu      96070 E=     -398.8288155547 steps=  985 RMS= 0.12774     Markov E=    -404.8490037     t=   376680.7
Qu      96071 E=     -390.9245461901 steps=  699 RMS= 0.98817E-03 Markov E=    -404.8490037     t=   376683.0
Qu      96072 E=     -387.1572895571 steps=  932 RMS= 0.82750E-03 Markov E=    -404.8490037     t=   376686.3
Qu      96073 E=     -391.2697351606 steps= 1156 RMS= 0.90348E-03 Markov E=    -404.8490037     t=   376690.8
Qu      96074 E=     -391.8539658166 steps=  677 RMS= 0.80472E-03 Markov E=    -404.8490037     t=   376693.1
Qu      96075 E=     -403.0647114108 steps=  459 RMS= 0.84261E-03 Markov E=    -404.8490037     t=   376694.4
Qu      96076 E=     3283.7127144952 steps= 1050 RMS= 0.94648E-03 Markov E=    -403.0647114     t=   376698.3
Qu      96077 E=     -397.6305877229 steps=  407 RMS= 0.88857E-03 Markov E=    -403.0647114     t=   376699.3
Qu      96078 E=     -391.9026330288 steps= 1110 RMS= 0.78337E-03 Markov E=    -403.0647114     t=   376703.3
Qu      96079 E=     -397.8636791200 steps=  419 RMS= 0.98409E-03 Markov E=    -403.0647114     t=   376704.5
Qu      96080 E=     -392.7183624861 steps=  616 RMS= 0.97617E-03 Markov E=    -403.0647114     t=   376706.5
Qu      96081 E=     -404.4939639558 steps=  697 RMS= 0.96975E-03 Markov E=    -403.0647114     t=   376708.8
Qu      96082 E=     -395.0885452169 steps=  744 RMS= 0.89693E-03 Markov E=    -404.4939640     t=   376711.4
Qu      96083 E=     -396.9276617288 steps=  415 RMS= 0.96271E-03 Markov E=    -404.4939640     t=   376712.5
Qu      96084 E=     -384.3322789033 steps=  653 RMS= 0.71174E-03 Markov E=    -404.4939640     t=   376714.6
Qu      96085 E=     -405.6104154979 steps=  929 RMS= 0.96880E-03 Markov E=    -404.4939640     t=   376718.1
Qu      96086 E=     -405.6103783692 steps=  416 RMS= 0.96535E-03 Markov E=    -405.6104155     t=   376719.3
Qu      96087 E=     -405.6104133195 steps=  745 RMS= 0.63479E-03 Markov E=    -405.6103784     t=   376721.9
Qu      96088 E=     -399.1056650922 steps= 1045 RMS= 0.92744E-03 Markov E=    -405.6104133     t=   376725.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96089  did not converge
Qu      96089 E=     -396.3504079135 steps=  984 RMS= 0.29670E-02 Markov E=    -405.6104133     t=   376729.6
Qu      96090 E=     -399.0894256504 steps=  422 RMS= 0.71604E-03 Markov E=    -405.6104133     t=   376730.7
Qu      96091 E=     -398.6724387364 steps=  854 RMS= 0.82197E-03 Markov E=    -405.6104133     t=   376733.7
Qu      96092 E=     -396.9385409520 steps=  949 RMS= 0.83498E-03 Markov E=    -405.6104133     t=   376737.1
Qu      96093 E=     -395.2027494616 steps=  827 RMS= 0.68496E-03 Markov E=    -405.6104133     t=   376740.1
Qu      96094 E=     -396.9833575529 steps=  668 RMS= 0.98413E-03 Markov E=    -405.6104133     t=   376742.2
Qu      96095 E=     -398.9571444032 steps= 1086 RMS= 0.47475E-03 Markov E=    -405.6104133     t=   376746.2
Qu      96096 E=     -405.6103962211 steps=  425 RMS= 0.99170E-03 Markov E=    -405.6104133     t=   376747.4
Qu      96097 E=     -398.4184090648 steps=  825 RMS= 0.97870E-03 Markov E=    -405.6103962     t=   376750.3
Qu      96098 E=     -398.3839839534 steps=  806 RMS= 0.98677E-03 Markov E=    -405.6103962     t=   376753.2
Qu      96099 E=     -405.6104125614 steps=  663 RMS= 0.99988E-03 Markov E=    -405.6103962     t=   376755.4
Qu      96100 E=     -403.3683530776 steps=  775 RMS= 0.70156E-03 Markov E=    -405.6104126     t=   376758.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
WARNING - Quench   96101  did not converge
Qu      96101 E=  1338463.8415351520 steps=10000 RMS= 0.80393     Markov E=    -403.3683531     t=   376800.1
Qu      96102 E=     -392.8739530784 steps=  605 RMS= 0.87979E-03 Markov E=    -403.3683531     t=   376802.0
Qu      96103 E=     -404.4653309535 steps=  775 RMS= 0.88277E-03 Markov E=    -403.3683531     t=   376804.7
Qu      96104 E=     -394.3838664332 steps=  751 RMS= 0.76421E-03 Markov E=    -404.4653310     t=   376807.3
Qu      96105 E=     -387.3442008533 steps=  724 RMS= 0.77513E-03 Markov E=    -404.4653310     t=   376809.6
Qu      96106 E=     -398.1186970076 steps= 1391 RMS= 0.96909E-03 Markov E=    -404.4653310     t=   376814.9
Qu      96107 E=     -397.8507603210 steps=  583 RMS= 0.99095E-03 Markov E=    -404.4653310     t=   376816.8
Qu      96108 E=     -400.2595982357 steps=  378 RMS= 0.97597E-03 Markov E=    -404.4653310     t=   376817.8
Qu      96109 E=     -395.9667719239 steps=  480 RMS= 0.91693E-03 Markov E=    -404.4653310     t=   376819.1
Qu      96110 E=     -398.2919965388 steps=  569 RMS= 0.91998E-03 Markov E=    -404.4653310     t=   376820.9
Qu      96111 E=     -404.9993448911 steps=  601 RMS= 0.97696E-03 Markov E=    -404.4653310     t=   376822.9
Qu      96112 E=     -393.6512484222 steps=  782 RMS= 0.67927E-03 Markov E=    -404.9993449     t=   376825.6
Qu      96113 E=     -391.9684555482 steps= 1114 RMS= 0.90429E-03 Markov E=    -404.9993449     t=   376829.7
Qu      96114 E=     -395.3308618531 steps=  533 RMS= 0.84938E-03 Markov E=    -404.9993449     t=   376831.3
Qu      96115 E=     -396.2933144819 steps=  631 RMS= 0.97589E-03 Markov E=    -404.9993449     t=   376833.4
Qu      96116 E=     -393.1081218272 steps=  739 RMS= 0.77649E-03 Markov E=    -404.9993449     t=   376835.9
Qu      96117 E=     -372.7367243708 steps=  867 RMS= 0.96448E-03 Markov E=    -404.9993449     t=   376839.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96118  did not converge
Qu      96118 E=     -393.1249271884 steps=  998 RMS= 0.24239E+11 Markov E=    -404.9993449     t=   376842.5
Qu      96119 E=     -390.8284257883 steps=  736 RMS= 0.91983E-03 Markov E=    -404.9993449     t=   376844.9
Qu      96120 E=     -405.9783819531 steps=  413 RMS= 0.81102E-03 Markov E=    -404.9993449     t=   376846.1
Qu      96121 E=     -400.0387284899 steps=  806 RMS= 0.50031E-03 Markov E=    -405.9783820     t=   376848.9
Qu      96122 E=     -387.8770260444 steps=  558 RMS= 0.82833E-03 Markov E=    -405.9783820     t=   376850.6
Qu      96123 E=     -400.5240809296 steps=  619 RMS= 0.99033E-03 Markov E=    -405.9783820     t=   376852.7
Qu      96124 E=     -398.9799079422 steps=  757 RMS= 0.78407E-03 Markov E=    -405.9783820     t=   376855.3
Qu      96125 E=     -379.6076565978 steps=  970 RMS= 0.92286E-03 Markov E=    -405.9783820     t=   376858.5
Qu      96126 E=     -404.5968781464 steps=  478 RMS= 0.87775E-03 Markov E=    -405.9783820     t=   376859.9
Qu      96127 E=     -392.8734141328 steps=  804 RMS= 0.95537E-03 Markov E=    -404.5968781     t=   376862.7
Qu      96128 E=     -387.9792473837 steps=  687 RMS= 0.89343E-03 Markov E=    -404.5968781     t=   376865.0
Qu      96129 E=     -391.0594537804 steps=  968 RMS= 0.97433E-03 Markov E=    -404.5968781     t=   376868.5
Qu      96130 E=     -404.5968840306 steps=  414 RMS= 0.70757E-03 Markov E=    -404.5968781     t=   376869.6
Qu      96131 E=     -404.5968817753 steps=  652 RMS= 0.87274E-03 Markov E=    -404.5968840     t=   376871.8
Qu      96132 E=     -401.9572017120 steps=  981 RMS= 0.86591E-03 Markov E=    -404.5968818     t=   376875.4
Qu      96133 E=     -396.0988034544 steps=  744 RMS= 0.87748E-03 Markov E=    -404.5968818     t=   376877.9
Qu      96134 E=     -400.3600788817 steps=  795 RMS= 0.86942E-03 Markov E=    -404.5968818     t=   376880.6
Qu      96135 E=     -404.5976668214 steps=  774 RMS= 0.61249E-03 Markov E=    -404.5968818     t=   376883.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96136  did not converge
Qu      96136 E=     -394.2841064684 steps=  991 RMS=  3.8250     Markov E=    -404.5976668     t=   376886.7
Qu      96137 E=     -398.5151359071 steps=  514 RMS= 0.83350E-03 Markov E=    -404.5976668     t=   376888.3
Qu      96138 E=     -398.9841150096 steps=  726 RMS= 0.94556E-03 Markov E=    -404.5976668     t=   376890.7
Qu      96139 E=     -398.3081660040 steps=  583 RMS= 0.96219E-03 Markov E=    -404.5976668     t=   376892.6
Qu      96140 E=     -404.5968820463 steps=  445 RMS= 0.74929E-03 Markov E=    -404.5976668     t=   376893.8
Qu      96141 E=     -399.0153832352 steps=  724 RMS= 0.98612E-03 Markov E=    -404.5968820     t=   376896.1
Qu      96142 E=     -399.3083493880 steps=  824 RMS= 0.88569E-03 Markov E=    -404.5968820     t=   376899.1
Qu      96143 E=     -399.3046671834 steps=  488 RMS= 0.83095E-03 Markov E=    -404.5968820     t=   376900.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96144  did not converge
Qu      96144 E=   564372.8645166731 steps= 7345 RMS= 0.43797E-02 Markov E=    -404.5968820     t=   376933.4
Qu      96145 E=     -387.1838783936 steps=  856 RMS= 0.79380E-03 Markov E=    -404.5968820     t=   376936.3
Qu      96146 E=     -399.9553782248 steps=  489 RMS= 0.99612E-03 Markov E=    -404.5968820     t=   376937.7
Qu      96147 E=     -384.2804226866 steps=  743 RMS= 0.90709E-03 Markov E=    -404.5968820     t=   376940.2
Qu      96148 E=     -404.5968708374 steps=  469 RMS= 0.88553E-03 Markov E=    -404.5968820     t=   376941.6
Qu      96149 E=     -398.9794734441 steps=  695 RMS= 0.70738E-03 Markov E=    -404.5968708     t=   376943.9
Qu      96150 E=     -404.5968734182 steps=  400 RMS= 0.95677E-03 Markov E=    -404.5968708     t=   376945.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      96151 E=     -395.8862030345 steps=  902 RMS= 0.61461E-03 Markov E=    -404.5968734     t=   376948.1
Qu      96152 E=     -403.4960741391 steps=  484 RMS= 0.96235E-03 Markov E=    -404.5968734     t=   376949.5
Qu      96153 E=     -390.8946559673 steps=  431 RMS= 0.87760E-03 Markov E=    -403.4960741     t=   376950.7
Qu      96154 E=     -398.4990595466 steps=  611 RMS= 0.91790E-03 Markov E=    -403.4960741     t=   376952.7
Qu      96155 E=     -404.8559902382 steps=  914 RMS= 0.79278E-03 Markov E=    -403.4960741     t=   376956.0
Qu      96156 E=     -397.6284655098 steps=  456 RMS= 0.82503E-03 Markov E=    -404.8559902     t=   376957.3
Qu      96157 E=     -404.5973142746 steps=  828 RMS= 0.95563E-03 Markov E=    -404.8559902     t=   376960.2
Qu      96158 E=     -404.7432838749 steps=  855 RMS= 0.96522E-03 Markov E=    -404.5973143     t=   376963.2
Qu      96159 E=     -398.9799540491 steps=  826 RMS= 0.71764E-03 Markov E=    -404.7432839     t=   376966.1
Qu      96160 E=     -400.3551748350 steps=  720 RMS= 0.91232E-03 Markov E=    -404.7432839     t=   376968.6
Qu      96161 E=     -397.2588811702 steps=  659 RMS= 0.77623E-03 Markov E=    -404.7432839     t=   376970.8
Qu      96162 E=     -399.0809796869 steps=  497 RMS= 0.86626E-03 Markov E=    -404.7432839     t=   376972.3
Qu      96163 E=     -404.6664657311 steps=  889 RMS= 0.96368E-03 Markov E=    -404.7432839     t=   376975.5
Qu      96164 E=     2108.8845619001 steps=  660 RMS= 0.96247E-03 Markov E=    -404.6664657     t=   376977.6
Qu      96165 E=     -398.5089375710 steps= 1179 RMS= 0.87758E-03 Markov E=    -404.6664657     t=   376982.1
Qu      96166 E=     -387.3846771004 steps=  674 RMS= 0.86666E-03 Markov E=    -404.6664657     t=   376984.3
Qu      96167 E=     -395.8917409988 steps=  595 RMS= 0.95387E-03 Markov E=    -404.6664657     t=   376986.2
Qu      96168 E=     3320.7454525592 steps= 1524 RMS= 0.58762E-03 Markov E=    -404.6664657     t=   376991.9
Qu      96169 E=     -390.5664414812 steps=  597 RMS= 0.70244E-03 Markov E=    -404.6664657     t=   376993.7
WARNING - Quench   96170  did not converge
Qu      96170 E=  1068852.0157499700 steps=10000 RMS= 0.65022     Markov E=    -404.6664657     t=   377036.9
Qu      96171 E=     -381.3607540537 steps=  467 RMS= 0.97713E-03 Markov E=    -404.6664657     t=   377038.3
Qu      96172 E=     -384.3468662545 steps=  802 RMS= 0.96027E-03 Markov E=    -404.6664657     t=   377041.1
Qu      96173 E=     -400.8738893862 steps=  657 RMS= 0.86975E-03 Markov E=    -404.6664657     t=   377043.3
Qu      96174 E=     -402.5709658200 steps=  724 RMS= 0.93403E-03 Markov E=    -404.6664657     t=   377045.8
Qu      96175 E=     -398.9799614137 steps=  677 RMS= 0.79351E-03 Markov E=    -404.6664657     t=   377048.0
Qu      96176 E=     -402.0752807185 steps=  358 RMS= 0.97973E-03 Markov E=    -404.6664657     t=   377049.0
Qu      96177 E=     -404.5968683226 steps=  650 RMS= 0.77285E-03 Markov E=    -404.6664657     t=   377051.1
Qu      96178 E=     -391.5276889302 steps=  441 RMS= 0.82605E-03 Markov E=    -404.5968683     t=   377052.3
Qu      96179 E=     -403.5503925875 steps=  396 RMS= 0.81236E-03 Markov E=    -404.5968683     t=   377053.4
Qu      96180 E=     -397.2892617142 steps=  797 RMS= 0.91589E-03 Markov E=    -403.5503926     t=   377056.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96181  did not converge
Qu      96181 E=     -378.0758897056 steps=  995 RMS= 0.86259E-01 Markov E=    -403.5503926     t=   377059.7
WARNING - Quench   96182  did not converge
Qu      96182 E=  1165577.7556475140 steps=10000 RMS=  8.6672     Markov E=    -403.5503926     t=   377102.3
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
WARNING - Quench   96183  did not converge
Qu      96183 E=   389271.7662249782 steps=10000 RMS= 0.57562E-01 Markov E=    -403.5503926     t=   377146.6
Qu      96184 E=     -396.2866500909 steps=  886 RMS= 0.98564E-03 Markov E=    -403.5503926     t=   377149.8
Qu      96185 E=     -381.3910410700 steps=  873 RMS= 0.95049E-03 Markov E=    -403.5503926     t=   377152.9
Qu      96186 E=     -396.5594758537 steps=  788 RMS= 0.72767E-03 Markov E=    -403.5503926     t=   377155.7
Qu      96187 E=     -387.0853066777 steps=  800 RMS= 0.77882E-03 Markov E=    -403.5503926     t=   377158.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96188  did not converge
Qu      96188 E=   432478.7012128063 steps= 6938 RMS= 0.42343E-01 Markov E=    -403.5503926     t=   377188.4
Qu      96189 E=     -396.5321064414 steps=  518 RMS= 0.81984E-03 Markov E=    -403.5503926     t=   377190.0
Qu      96190 E=     -399.5597331849 steps=  854 RMS= 0.90481E-03 Markov E=    -403.5503926     t=   377193.0
Qu      96191 E=     -397.2894378610 steps=  639 RMS= 0.95452E-03 Markov E=    -403.5503926     t=   377195.0
Qu      96192 E=     -397.2593067622 steps=  830 RMS= 0.95345E-03 Markov E=    -403.5503926     t=   377197.9
Qu      96193 E=     -392.2523503464 steps=  770 RMS= 0.78838E-03 Markov E=    -403.5503926     t=   377200.6
Qu      96194 E=     -388.9024141544 steps=  507 RMS= 0.91560E-03 Markov E=    -403.5503926     t=   377202.1
Qu      96195 E=     2103.4740888136 steps=  584 RMS= 0.98727E-03 Markov E=    -403.5503926     t=   377203.8
Qu      96196 E=     -396.5319906193 steps=  494 RMS= 0.97116E-03 Markov E=    -403.5503926     t=   377205.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96197  did not converge
Qu      96197 E=   150989.3272383858 steps=  247 RMS=  5856.2     Markov E=    -403.5503926     t=   377206.7
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle61.635 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      96198 E=     -393.3683721700 steps=  845 RMS= 0.91476E-03 Markov E=    -403.5503926     t=   377209.5
Qu      96199 E=     -397.3682616452 steps=  494 RMS= 0.92482E-03 Markov E=    -403.5503926     t=   377211.0
Qu      96200 E=     -396.5320954605 steps=  668 RMS= 0.76019E-03 Markov E=    -403.5503926     t=   377213.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
WARNING - Quench   96201  did not converge
Qu      96201 E=  1035622.8009661330 steps=10000 RMS=  8.2521     Markov E=    -403.5503926     t=   377257.2
Qu      96202 E=     -397.9411956491 steps=  671 RMS= 0.71371E-03 Markov E=    -403.5503926     t=   377259.4
Qu      96203 E=     -402.4620384000 steps=  493 RMS= 0.85271E-03 Markov E=    -403.5503926     t=   377260.9
Qu      96204 E=     -403.1480631888 steps=  509 RMS= 0.93494E-03 Markov E=    -402.4620384     t=   377262.4
Qu      96205 E=     -405.9679387307 steps=  527 RMS= 0.71332E-03 Markov E=    -403.1480632     t=   377264.0
Qu      96206 E=     -405.9679254156 steps=  483 RMS= 0.98036E-03 Markov E=    -405.9679387     t=   377265.4
Qu      96207 E=     -383.0528540916 steps=  708 RMS= 0.59222E-03 Markov E=    -405.9679254     t=   377267.8
Qu      96208 E=     -397.9579071017 steps=  527 RMS= 0.98548E-03 Markov E=    -405.9679254     t=   377269.4
Qu      96209 E=     -405.9610739114 steps=  805 RMS= 0.90474E-03 Markov E=    -405.9679254     t=   377272.1
Qu      96210 E=     -404.4229703607 steps=  665 RMS= 0.59928E-03 Markov E=    -405.9610739     t=   377274.2
Qu      96211 E=     -405.9622362887 steps=  630 RMS= 0.88696E-03 Markov E=    -405.9610739     t=   377276.3
Qu      96212 E=     -405.9669441469 steps=  529 RMS= 0.93043E-03 Markov E=    -405.9622363     t=   377277.9
Qu      96213 E=     -405.6086886462 steps=  457 RMS= 0.90604E-03 Markov E=    -405.9669441     t=   377279.2
Qu      96214 E=     -405.6086837349 steps=  433 RMS= 0.78317E-03 Markov E=    -405.6086886     t=   377280.4
Qu      96215 E=     -405.6086677412 steps=  414 RMS= 0.94681E-03 Markov E=    -405.6086837     t=   377281.5
Qu      96216 E=     -402.2754070233 steps=  496 RMS= 0.93922E-03 Markov E=    -405.6086677     t=   377282.9
Qu      96217 E=     -405.6086448949 steps=  410 RMS= 0.89423E-03 Markov E=    -405.6086677     t=   377284.1
Qu      96218 E=     -405.6086771545 steps=  496 RMS= 0.99322E-03 Markov E=    -405.6086449     t=   377285.5
Qu      96219 E=     -402.2160050734 steps=  930 RMS= 0.84189E-03 Markov E=    -405.6086772     t=   377288.8
Qu      96220 E=     -402.4994783950 steps=  373 RMS= 0.92933E-03 Markov E=    -402.2160051     t=   377289.8
Qu      96221 E=     -388.8084136265 steps=  881 RMS= 0.88219E-03 Markov E=    -402.4994784     t=   377292.6
Qu      96222 E=     -393.1815219242 steps=  615 RMS= 0.77851E-03 Markov E=    -402.4994784     t=   377294.5
Qu      96223 E=     -402.2090618623 steps=  789 RMS= 0.85919E-03 Markov E=    -402.4994784     t=   377297.2
Qu      96224 E=     -402.5920856160 steps=  704 RMS= 0.97412E-03 Markov E=    -402.2090619     t=   377299.6
Qu      96225 E=     -402.4426485963 steps=  724 RMS= 0.96939E-03 Markov E=    -402.5920856     t=   377302.0
Qu      96226 E=     3325.2463228601 steps=  661 RMS= 0.98011E-03 Markov E=    -402.5920856     t=   377304.1
Qu      96227 E=     -385.0084113787 steps=  823 RMS= 0.95366E-03 Markov E=    -402.5920856     t=   377306.8
Qu      96228 E=     -400.8202520397 steps=  858 RMS= 0.90028E-03 Markov E=    -402.5920856     t=   377309.8
Qu      96229 E=     -396.6077109295 steps=  771 RMS= 0.99680E-03 Markov E=    -400.8202520     t=   377312.3
Qu      96230 E=     1666.6916485767 steps=  869 RMS= 0.85306E-03 Markov E=    -400.8202520     t=   377315.5
Qu      96231 E=     -401.1281999540 steps=  753 RMS= 0.82642E-03 Markov E=    -400.8202520     t=   377318.1
Qu      96232 E=     -399.9286188725 steps=  529 RMS= 0.80906E-03 Markov E=    -401.1282000     t=   377319.7
Qu      96233 E=     -400.0171337451 steps=  753 RMS= 0.77362E-03 Markov E=    -401.1282000     t=   377322.2
Qu      96234 E=     -402.1197237688 steps=  658 RMS= 0.93137E-03 Markov E=    -400.0171337     t=   377324.3
Qu      96235 E=     -402.1190731347 steps=  600 RMS= 0.88910E-03 Markov E=    -402.1197238     t=   377326.2
Qu      96236 E=     -399.0405554324 steps=  511 RMS= 0.91349E-03 Markov E=    -402.1190731     t=   377327.7
Qu      96237 E=     -402.1190889905 steps=  483 RMS= 0.66895E-03 Markov E=    -402.1190731     t=   377329.1
Qu      96238 E=     -399.2494791081 steps=  677 RMS= 0.97053E-03 Markov E=    -402.1190890     t=   377331.4
Qu      96239 E=     -397.2474057118 steps=  529 RMS= 0.97478E-03 Markov E=    -402.1190890     t=   377332.9
Qu      96240 E=     -402.1190994903 steps=  542 RMS= 0.80288E-03 Markov E=    -402.1190890     t=   377334.6
WARNING - Quench   96241  did not converge
Qu      96241 E=   405317.6238788181 steps=10000 RMS= 0.15178     Markov E=    -402.1190995     t=   377378.1
Qu      96242 E=     2968.4436685210 steps=  778 RMS= 0.65766E-03 Markov E=    -402.1190995     t=   377380.8
Qu      96243 E=     -400.1264372248 steps=  632 RMS= 0.85908E-03 Markov E=    -402.1190995     t=   377382.8
Qu      96244 E=     -402.1190743857 steps=  484 RMS= 0.97629E-03 Markov E=    -402.1190995     t=   377384.2
Qu      96245 E=     -393.4109753134 steps=  751 RMS= 0.99438E-03 Markov E=    -402.1190744     t=   377386.6
Qu      96246 E=     -397.9641647064 steps=  418 RMS= 0.98290E-03 Markov E=    -402.1190744     t=   377387.8
Qu      96247 E=     -397.9715626335 steps=  781 RMS= 0.98637E-03 Markov E=    -397.9641647     t=   377390.4
Qu      96248 E=     -382.3390515104 steps=  820 RMS= 0.95428E-03 Markov E=    -397.9715626     t=   377393.1
Qu      96249 E=     -397.9643977433 steps=  512 RMS= 0.78167E-03 Markov E=    -397.9715626     t=   377394.6
Qu      96250 E=     -401.7896236482 steps=  612 RMS= 0.84955E-03 Markov E=    -397.9643977     t=   377396.6
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      96251 E=     -401.7895901324 steps=  455 RMS= 0.87850E-03 Markov E=    -401.7896236     t=   377397.8
Qu      96252 E=     -399.7768734819 steps=  534 RMS= 0.99765E-03 Markov E=    -401.7895901     t=   377399.5
Qu      96253 E=     -395.8590277858 steps=  473 RMS= 0.99310E-03 Markov E=    -401.7895901     t=   377400.8
WARNING - Quench   96254  did not converge
Qu      96254 E=  1009995.7014857180 steps=10000 RMS=  1.2419     Markov E=    -401.7895901     t=   377444.7
Qu      96255 E=     -400.6218229687 steps=  730 RMS= 0.92702E-03 Markov E=    -401.7895901     t=   377447.2
Qu      96256 E=     2092.0271109510 steps=  471 RMS= 0.85078E-03 Markov E=    -401.7895901     t=   377448.5
Qu      96257 E=     -401.7896013619 steps=  793 RMS= 0.91000E-03 Markov E=    -401.7895901     t=   377451.2
Qu      96258 E=     -402.4448044146 steps=  712 RMS= 0.96910E-03 Markov E=    -401.7896014     t=   377453.7
Qu      96259 E=     -394.5033832041 steps=  802 RMS= 0.86993E-03 Markov E=    -402.4448044     t=   377456.4
Qu      96260 E=     -396.2682864185 steps=  980 RMS= 0.94812E-03 Markov E=    -402.4448044     t=   377460.0
Qu      96261 E=     -400.5084656201 steps=  925 RMS= 0.61017E-03 Markov E=    -402.4448044     t=   377463.3
Qu      96262 E=     1921.6461293407 steps=  723 RMS= 0.66735E-03 Markov E=    -402.4448044     t=   377465.7
Qu      96263 E=     -401.7895995270 steps=  466 RMS= 0.99823E-03 Markov E=    -402.4448044     t=   377467.1
Qu      96264 E=     -400.5205016101 steps=  696 RMS= 0.84070E-03 Markov E=    -402.4448044     t=   377469.4
Qu      96265 E=   147123.5345818540 steps= 3930 RMS= 0.89560E-03 Markov E=    -402.4448044     t=   377486.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96266  did not converge
Qu      96266 E=   429936.4121713807 steps= 6678 RMS= 0.20407E-02 Markov E=    -402.4448044     t=   377516.4
Qu      96267 E=     -391.1265058434 steps=  589 RMS= 0.97491E-03 Markov E=    -402.4448044     t=   377518.2
Qu      96268 E=     -404.6735489823 steps=  727 RMS= 0.70546E-03 Markov E=    -402.4448044     t=   377520.6
Qu      96269 E=     -396.4262725585 steps=  762 RMS= 0.70035E-03 Markov E=    -404.6735490     t=   377523.2
Qu      96270 E=     -381.6820337171 steps=  946 RMS= 0.71387E-03 Markov E=    -404.6735490     t=   377526.4
Qu      96271 E=     -404.6284689333 steps=  445 RMS= 0.96890E-03 Markov E=    -404.6735490     t=   377527.6
Qu      96272 E=     -404.6284996935 steps=  506 RMS= 0.98633E-03 Markov E=    -404.6284689     t=   377529.1
Qu      96273 E=     -401.7895995795 steps=  591 RMS= 0.98002E-03 Markov E=    -404.6284997     t=   377531.0
Qu      96274 E=     -404.6285029535 steps=  460 RMS= 0.97986E-03 Markov E=    -404.6284997     t=   377532.3
Qu      96275 E=     -404.6284732703 steps=  562 RMS= 0.98258E-03 Markov E=    -404.6285030     t=   377534.0
Qu      96276 E=     -405.1101050046 steps=  538 RMS= 0.87054E-03 Markov E=    -404.6284733     t=   377535.6
Qu      96277 E=     -400.4453649758 steps=  512 RMS= 0.98443E-03 Markov E=    -405.1101050     t=   377537.1
Qu      96278 E=     -386.7643731661 steps=  781 RMS= 0.90705E-03 Markov E=    -405.1101050     t=   377539.8
Qu      96279 E=     -402.3770256071 steps=  467 RMS= 0.85589E-03 Markov E=    -405.1101050     t=   377541.2
Qu      96280 E=     -405.1100821970 steps=  479 RMS= 0.74744E-03 Markov E=    -405.1101050     t=   377542.5
Qu      96281 E=     -404.6282544483 steps=  728 RMS= 0.98323E-03 Markov E=    -405.1100822     t=   377544.9
Qu      96282 E=     -404.5982076028 steps=  413 RMS= 0.98155E-03 Markov E=    -404.6282544     t=   377546.0
Qu      96283 E=     -405.0973684754 steps=  736 RMS= 0.94713E-03 Markov E=    -404.6282544     t=   377548.5
Qu      96284 E=     -391.3798244874 steps=  935 RMS= 0.56037E-03 Markov E=    -405.0973685     t=   377551.8
Qu      96285 E=     -402.4616005305 steps=  580 RMS= 0.79793E-03 Markov E=    -405.0973685     t=   377553.6
Qu      96286 E=     -386.9830360672 steps=  710 RMS= 0.97239E-03 Markov E=    -402.4616005     t=   377555.8
Qu      96287 E=     -393.4093800313 steps=  495 RMS= 0.50963E-03 Markov E=    -402.4616005     t=   377557.2
Qu      96288 E=     -404.5981535015 steps=  627 RMS= 0.90199E-03 Markov E=    -402.4616005     t=   377559.3
Qu      96289 E=     -401.0263310082 steps=  869 RMS= 0.99683E-03 Markov E=    -404.5981535     t=   377562.4
Qu      96290 E=     -404.5982133780 steps=  411 RMS= 0.87548E-03 Markov E=    -404.5981535     t=   377563.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96291  did not converge
Qu      96291 E=   969657.5067937251 steps= 7068 RMS= 0.43735E-01 Markov E=    -404.5982134     t=   377594.2
Qu      96292 E=     -401.7606574828 steps=  624 RMS= 0.95970E-03 Markov E=    -404.5982134     t=   377596.2
Qu      96293 E=     -403.6639274711 steps=  596 RMS= 0.91784E-03 Markov E=    -404.5982134     t=   377598.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96294  did not converge
Qu      96294 E=   390431.2767418815 steps= 7567 RMS= 0.10835E-01 Markov E=    -403.6639275     t=   377631.1
Qu      96295 E=     -398.0071662740 steps=  577 RMS= 0.64778E-03 Markov E=    -403.6639275     t=   377632.8
WARNING - Quench   96296  did not converge
Qu      96296 E=  1467112.6079902110 steps=10000 RMS= 0.40437     Markov E=    -403.6639275     t=   377677.0
Qu      96297 E=     -395.5113457241 steps=  830 RMS= 0.75061E-03 Markov E=    -403.6639275     t=   377679.9
Qu      96298 E=     -403.6323231472 steps=  458 RMS= 0.97175E-03 Markov E=    -403.6639275     t=   377681.2
Qu      96299 E=     -404.6284906356 steps=  733 RMS= 0.87395E-03 Markov E=    -403.6323231     t=   377683.7
Qu      96300 E=     -401.0677871623 steps=  544 RMS= 0.98292E-03 Markov E=    -404.6284906     t=   377685.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      96301 E=     -401.1045121191 steps=  496 RMS= 0.78944E-03 Markov E=    -404.6284906     t=   377686.9
Qu      96302 E=     -404.6285033057 steps=  632 RMS= 0.85904E-03 Markov E=    -404.6284906     t=   377689.0
Qu      96303 E=     -404.6284951970 steps=  595 RMS= 0.97585E-03 Markov E=    -404.6285033     t=   377690.8
Qu      96304 E=     -403.6322685298 steps=  646 RMS= 0.92223E-03 Markov E=    -404.6284952     t=   377692.9
Qu      96305 E=     -388.6089616742 steps=  896 RMS= 0.99283E-03 Markov E=    -403.6322685     t=   377696.0
Qu      96306 E=     -403.6322706519 steps=  391 RMS= 0.98593E-03 Markov E=    -403.6322685     t=   377697.1
Qu      96307 E=     -393.1984353131 steps=  635 RMS= 0.93939E-03 Markov E=    -403.6322707     t=   377699.1
Qu      96308 E=     -403.6323196803 steps=  603 RMS= 0.95309E-03 Markov E=    -403.6322707     t=   377701.1
Qu      96309 E=     -403.6323332364 steps=  600 RMS= 0.92208E-03 Markov E=    -403.6323197     t=   377703.0
Qu      96310 E=     -400.1110846846 steps=  647 RMS= 0.97011E-03 Markov E=    -403.6323332     t=   377705.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96311  did not converge
Qu      96311 E=  1312297.8891529230 steps= 9036 RMS= 0.80619E-02 Markov E=    -403.6323332     t=   377745.3
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      96312 E=     -400.2809314152 steps=  474 RMS= 0.98191E-03 Markov E=    -403.6323332     t=   377746.6
Qu      96313 E=     -398.9163672509 steps=  854 RMS= 0.88962E-03 Markov E=    -403.6323332     t=   377749.6
Qu      96314 E=     -403.5882865789 steps=  571 RMS= 0.92845E-03 Markov E=    -403.6323332     t=   377751.3
Qu      96315 E=     -398.6938617066 steps=  782 RMS= 0.75211E-03 Markov E=    -403.6323332     t=   377754.0
Qu      96316 E=     -403.6323267836 steps=  424 RMS= 0.91284E-03 Markov E=    -403.6323332     t=   377755.2
Qu      96317 E=     -398.0214586880 steps=  729 RMS= 0.72556E-03 Markov E=    -403.6323268     t=   377757.5
Qu      96318 E=     -403.6323408091 steps=  500 RMS= 0.77954E-03 Markov E=    -403.6323268     t=   377759.0
Qu      96319 E=     -397.8878530981 steps=  606 RMS= 0.96069E-03 Markov E=    -403.6323408     t=   377761.0
Qu      96320 E=     -397.0349796130 steps=  728 RMS= 0.89351E-03 Markov E=    -403.6323408     t=   377763.4
Qu      96321 E=     -402.9939864641 steps=  474 RMS= 0.97229E-03 Markov E=    -403.6323408     t=   377764.7
Qu      96322 E=     -399.0996750797 steps=  700 RMS= 0.91363E-03 Markov E=    -403.6323408     t=   377767.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96323  did not converge
Qu      96323 E=   415516.9571463167 steps= 4942 RMS= 0.43209E-02 Markov E=    -403.6323408     t=   377788.6
WARNING - Quench   96324  did not converge
Qu      96324 E=   416702.2696607826 steps=10000 RMS= 0.47544E-01 Markov E=    -403.6323408     t=   377831.8
Qu      96325 E=     -397.3108879524 steps=  631 RMS= 0.85603E-03 Markov E=    -403.6323408     t=   377833.8
Qu      96326 E=     -403.6323287562 steps=  672 RMS= 0.98116E-03 Markov E=    -403.6323408     t=   377836.0
Qu      96327 E=     -403.6323397443 steps=  481 RMS= 0.78233E-03 Markov E=    -403.6323288     t=   377837.4
Qu      96328 E=     -403.6323278982 steps=  677 RMS= 0.81061E-03 Markov E=    -403.6323397     t=   377839.7
Qu      96329 E=     -395.1517792212 steps=  509 RMS= 0.93982E-03 Markov E=    -403.6323279     t=   377841.2
WARNING - Quench   96330  did not converge
Qu      96330 E=   947815.2438268393 steps=10000 RMS=  2.4417     Markov E=    -403.6323279     t=   377883.1
WARNING - Quench   96331  did not converge
Qu      96331 E=   947809.9275501505 steps=10000 RMS=  1.9090     Markov E=    -403.6323279     t=   377926.9
Qu      96332 E=     -403.6326335155 steps=  481 RMS= 0.89684E-03 Markov E=    -403.6323279     t=   377928.2
Qu      96333 E=     -397.6809102343 steps=  688 RMS= 0.76962E-03 Markov E=    -403.6326335     t=   377930.5
Qu      96334 E=     -403.6323391678 steps=  462 RMS= 0.97389E-03 Markov E=    -403.6326335     t=   377931.8
Qu      96335 E=     -399.3427682318 steps=  559 RMS= 0.95461E-03 Markov E=    -403.6323392     t=   377933.5
Qu      96336 E=     -394.3858332492 steps=  523 RMS= 0.98384E-03 Markov E=    -403.6323392     t=   377935.1
Qu      96337 E=     -403.6323421944 steps=  440 RMS= 0.92581E-03 Markov E=    -403.6323392     t=   377936.3
Qu      96338 E=     -398.0343616140 steps=  843 RMS= 0.84913E-03 Markov E=    -403.6323422     t=   377939.1
Qu      96339 E=     -391.9481031043 steps=  911 RMS= 0.83392E-03 Markov E=    -403.6323422     t=   377942.2
Qu      96340 E=     -395.4873923776 steps=  599 RMS= 0.75900E-03 Markov E=    -403.6323422     t=   377944.1
Qu      96341 E=     -398.0677567426 steps=  586 RMS= 0.86134E-03 Markov E=    -403.6323422     t=   377945.9
Qu      96342 E=     -402.1396636774 steps= 1012 RMS= 0.91510E-03 Markov E=    -403.6323422     t=   377949.5
Qu      96343 E=     -392.5826500216 steps=  547 RMS= 0.69257E-03 Markov E=    -403.6323422     t=   377951.2
Qu      96344 E=     -403.5882906564 steps=  489 RMS= 0.61255E-03 Markov E=    -403.6323422     t=   377952.6
Qu      96345 E=     -403.2043819508 steps=  821 RMS= 0.98533E-03 Markov E=    -403.5882907     t=   377955.5
Qu      96346 E=     -396.6230002831 steps=  481 RMS= 0.85992E-03 Markov E=    -403.5882907     t=   377956.8
Qu      96347 E=     -403.6323496390 steps=  523 RMS= 0.98102E-03 Markov E=    -403.5882907     t=   377958.4
Qu      96348 E=     -399.0688078439 steps=  630 RMS= 0.95142E-03 Markov E=    -403.6323496     t=   377960.4
Qu      96349 E=     -387.5485230691 steps=  944 RMS= 0.92119E-03 Markov E=    -403.6323496     t=   377963.7
Qu      96350 E=     -378.2873892766 steps=  893 RMS= 0.87227E-03 Markov E=    -403.6323496     t=   377966.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      96351 E=     -402.3716874907 steps=  799 RMS= 0.98550E-03 Markov E=    -403.6323496     t=   377969.6
Qu      96352 E=     2102.9157804617 steps=  650 RMS= 0.83478E-03 Markov E=    -402.3716875     t=   377971.7
Qu      96353 E=     -397.1195372192 steps=  771 RMS= 0.84949E-03 Markov E=    -402.3716875     t=   377974.2
Qu      96354 E=   416698.6685880902 steps= 8006 RMS= 0.88731E-03 Markov E=    -402.3716875     t=   378009.1
Qu      96355 E=     -399.0996829564 steps=  490 RMS= 0.89365E-03 Markov E=    -402.3716875     t=   378010.6
Qu      96356 E=     -396.4508343621 steps=  900 RMS= 0.76470E-03 Markov E=    -399.0996830     t=   378013.7
Qu      96357 E=     -404.6285011693 steps=  759 RMS= 0.61407E-03 Markov E=    -399.0996830     t=   378016.3
Qu      96358 E=     -399.9230893513 steps=  707 RMS= 0.94860E-03 Markov E=    -404.6285012     t=   378018.7
Qu      96359 E=     -399.3686881003 steps=  665 RMS= 0.73362E-03 Markov E=    -404.6285012     t=   378020.8
Qu      96360 E=     -404.6285046333 steps=  579 RMS= 0.94202E-03 Markov E=    -404.6285012     t=   378022.7
Qu      96361 E=     -404.6285120818 steps=  613 RMS= 0.81012E-03 Markov E=    -404.6285046     t=   378024.6
Qu      96362 E=     -383.8316978536 steps=  488 RMS= 0.95509E-03 Markov E=    -404.6285121     t=   378026.0
Qu      96363 E=     -403.6323354767 steps=  669 RMS= 0.97508E-03 Markov E=    -404.6285121     t=   378028.2
Qu      96364 E=     -399.0996605256 steps=  470 RMS= 0.88079E-03 Markov E=    -403.6323355     t=   378029.6
Qu      96365 E=     -397.1777822503 steps=  622 RMS= 0.90835E-03 Markov E=    -403.6323355     t=   378031.5
Qu      96366 E=     -403.6385578886 steps=  620 RMS= 0.97587E-03 Markov E=    -403.6323355     t=   378033.5
Qu      96367 E=     -399.1874038270 steps=  531 RMS= 0.80687E-03 Markov E=    -403.6385579     t=   378035.1
Qu      96368 E=     -403.5843448076 steps=  496 RMS= 0.87474E-03 Markov E=    -403.6385579     t=   378036.6
Qu      96369 E=     -403.1386875418 steps=  712 RMS= 0.94715E-03 Markov E=    -403.5843448     t=   378039.0
Qu      96370 E=     -394.9601382948 steps=  736 RMS= 0.96925E-03 Markov E=    -403.1386875     t=   378041.5
Qu      96371 E=     -399.8622432532 steps=  970 RMS= 0.76926E-03 Markov E=    -403.1386875     t=   378044.8
Qu      96372 E=     -403.1482727011 steps=  599 RMS= 0.99185E-03 Markov E=    -403.1386875     t=   378046.7
Qu      96373 E=     -396.8363130180 steps=  617 RMS= 0.96525E-03 Markov E=    -403.1482727     t=   378048.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96374  did not converge
Qu      96374 E=   391254.0009041085 steps= 9998 RMS= 0.36464E-01 Markov E=    -403.1482727     t=   378091.4
Qu      96375 E=     -397.7938687590 steps=  902 RMS= 0.72742E-03 Markov E=    -403.1482727     t=   378094.7
Qu      96376 E=     -392.2721566700 steps=  629 RMS= 0.92841E-03 Markov E=    -397.7938688     t=   378096.7
Qu      96377 E=     -395.6254078935 steps=  673 RMS= 0.91512E-03 Markov E=    -397.7938688     t=   378098.9
Qu      96378 E=     -397.7938593382 steps=  497 RMS= 0.95577E-03 Markov E=    -397.7938688     t=   378100.4
Qu      96379 E=     -387.8212730941 steps=  787 RMS= 0.80534E-03 Markov E=    -397.7938593     t=   378103.0
WARNING - Quench   96380  did not converge
Qu      96380 E=  1206681.5714952850 steps=10000 RMS=  9.5275     Markov E=    -397.7938593     t=   378146.3
Qu      96381 E=     -397.7937657883 steps=  366 RMS= 0.99468E-03 Markov E=    -397.7938593     t=   378147.3
Qu      96382 E=     -385.2060167031 steps=  637 RMS= 0.91518E-03 Markov E=    -397.7937658     t=   378149.4
Qu      96383 E=     -395.0156494068 steps=  687 RMS= 0.72461E-03 Markov E=    -397.7937658     t=   378151.7
WARNING - Quench   96384  did not converge
Qu      96384 E=  1639587.0817977230 steps=10000 RMS=  3.5234     Markov E=    -397.7937658     t=   378195.5
Qu      96385 E=     -396.8496997146 steps=  835 RMS= 0.78048E-03 Markov E=    -397.7937658     t=   378198.3
Qu      96386 E=     -398.4495114913 steps=  625 RMS= 0.75970E-03 Markov E=    -397.7937658     t=   378200.4
Qu      96387 E=     -397.7823501092 steps=  869 RMS= 0.58724E-03 Markov E=    -398.4495115     t=   378203.4
Qu      96388 E=     -380.3379109021 steps=  707 RMS= 0.57318E-03 Markov E=    -397.7823501     t=   378205.7
Qu      96389 E=     -391.8904159175 steps=  709 RMS= 0.91347E-03 Markov E=    -397.7823501     t=   378208.1
Qu      96390 E=     -389.2555104767 steps= 1018 RMS= 0.93845E-03 Markov E=    -397.7823501     t=   378211.8
Qu      96391 E=     -397.8265903374 steps=  734 RMS= 0.85744E-03 Markov E=    -397.7823501     t=   378214.3
Qu      96392 E=     -397.8265908408 steps=  417 RMS= 0.99090E-03 Markov E=    -397.8265903     t=   378215.4
Qu      96393 E=     -391.4104517598 steps=  549 RMS= 0.82719E-03 Markov E=    -397.8265908     t=   378217.1
WARNING - Quench   96394  did not converge
Qu      96394 E=   403148.6688798502 steps=10000 RMS= 0.48339     Markov E=    -397.8265908     t=   378259.7
Qu      96395 E=     -387.7414837738 steps=  491 RMS= 0.84989E-03 Markov E=    -397.8265908     t=   378261.2
Qu      96396 E=     -397.8266424606 steps=  619 RMS= 0.93072E-03 Markov E=    -397.8265908     t=   378263.2
Qu      96397 E=     -395.1453037333 steps=  651 RMS= 0.91654E-03 Markov E=    -397.8266425     t=   378265.3
Qu      96398 E=     -393.1302012816 steps=  638 RMS= 0.90992E-03 Markov E=    -397.8266425     t=   378267.3
Qu      96399 E=     -390.5871169513 steps=  671 RMS= 0.88717E-03 Markov E=    -397.8266425     t=   378269.5
Qu      96400 E=     -400.6227990865 steps=  848 RMS= 0.82988E-03 Markov E=    -397.8266425     t=   378272.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      96401 E=     -396.1316736184 steps=  624 RMS= 0.99876E-03 Markov E=    -400.6227991     t=   378275.0
Qu      96402 E=     -393.7884332916 steps=  763 RMS= 0.50968E-03 Markov E=    -400.6227991     t=   378278.3
Qu      96403 E=     -399.4483142004 steps=  458 RMS= 0.68888E-03 Markov E=    -400.6227991     t=   378279.8
Qu      96404 E=     -389.8799088490 steps=  736 RMS= 0.98295E-03 Markov E=    -400.6227991     t=   378282.7
Qu      96405 E=     -400.6358996317 steps=  587 RMS= 0.98001E-03 Markov E=    -400.6227991     t=   378284.9
Qu      96406 E=     -400.6359095281 steps=  733 RMS= 0.60326E-03 Markov E=    -400.6358996     t=   378287.9
Qu      96407 E=   147253.4973159593 steps= 4300 RMS= 0.88285E-03 Markov E=    -400.6359095     t=   378311.5
Qu      96408 E=     -387.5786245373 steps=  837 RMS= 0.70411E-03 Markov E=    -400.6359095     t=   378315.0
Qu      96409 E=     -400.7049611432 steps=  844 RMS= 0.56655E-03 Markov E=    -400.6359095     t=   378318.7
Qu      96410 E=     -376.7615101607 steps=  697 RMS= 0.85622E-03 Markov E=    -400.7049611     t=   378321.3
Qu      96411 E=     -400.7974961096 steps=  773 RMS= 0.96842E-03 Markov E=    -400.7049611     t=   378324.5
Qu      96412 E=     -392.3937073853 steps=  801 RMS= 0.92356E-03 Markov E=    -400.7974961     t=   378327.9
Qu      96413 E=     -400.3379289532 steps=  805 RMS= 0.65789E-03 Markov E=    -400.7974961     t=   378331.3
Qu      96414 E=     -393.8649158987 steps=  766 RMS= 0.98859E-03 Markov E=    -400.3379290     t=   378334.5
Qu      96415 E=     -388.8934267151 steps=  801 RMS= 0.65418E-03 Markov E=    -400.3379290     t=   378337.9
Qu      96416 E=     -401.2994748378 steps= 1028 RMS= 0.62916E-03 Markov E=    -400.3379290     t=   378342.6
Qu      96417 E=     -401.2994040067 steps=  779 RMS= 0.68896E-03 Markov E=    -401.2994748     t=   378345.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96418  did not converge
Qu      96418 E=  1068571.4978600320 steps= 8319 RMS= 0.14613E-01 Markov E=    -401.2994040     t=   378393.8
Qu      96419 E=     -398.1109395678 steps=  587 RMS= 0.76455E-03 Markov E=    -401.2994040     t=   378396.0
Qu      96420 E=     -401.2994273820 steps=  396 RMS= 0.83072E-03 Markov E=    -401.2994040     t=   378397.1
Qu      96421 E=     -401.2776593559 steps=  736 RMS= 0.64400E-03 Markov E=    -401.2994274     t=   378400.1
Qu      96422 E=     -390.6078838520 steps=  892 RMS= 0.84645E-03 Markov E=    -401.2776594     t=   378403.9
Qu      96423 E=     -396.3650411887 steps=  895 RMS= 0.97499E-03 Markov E=    -401.2776594     t=   378407.8
Qu      96424 E=     -388.4411144185 steps=  690 RMS= 0.67301E-03 Markov E=    -401.2776594     t=   378410.6
Qu      96425 E=     -401.2930512852 steps=  912 RMS= 0.85299E-03 Markov E=    -401.2776594     t=   378414.4
Qu      96426 E=     -382.8277173121 steps=  984 RMS= 0.89662E-03 Markov E=    -401.2930513     t=   378418.6
Qu      96427 E=     3285.5775823156 steps=  722 RMS= 0.93370E-03 Markov E=    -401.2930513     t=   378421.5
Qu      96428 E=     -400.9312442603 steps=  736 RMS= 0.71211E-03 Markov E=    -401.2930513     t=   378424.5
Qu      96429 E=     -400.9311966468 steps=  596 RMS= 0.95896E-03 Markov E=    -400.9312443     t=   378426.7
Qu      96430 E=     -401.3005394789 steps=  600 RMS= 0.78261E-03 Markov E=    -400.9311966     t=   378429.0
Qu      96431 E=     -389.9126902238 steps=  709 RMS= 0.86167E-03 Markov E=    -401.3005395     t=   378431.7
Qu      96432 E=     -398.1222600426 steps=  785 RMS= 0.99393E-03 Markov E=    -401.3005395     t=   378435.1
Qu      96433 E=     -400.8544123917 steps=  776 RMS= 0.87609E-03 Markov E=    -401.3005395     t=   378438.4
Qu      96434 E=     -378.4624863390 steps= 1109 RMS= 0.72413E-03 Markov E=    -400.8544124     t=   378443.5
Qu      96435 E=     -389.7257753891 steps=  820 RMS= 0.94399E-03 Markov E=    -400.8544124     t=   378447.0
Qu      96436 E=     -383.2424250752 steps=  663 RMS= 0.91599E-03 Markov E=    -400.8544124     t=   378449.7
Qu      96437 E=     -390.1935156951 steps=  702 RMS= 0.86629E-03 Markov E=    -400.8544124     t=   378452.4
Qu      96438 E=     -400.8545101150 steps=  517 RMS= 0.98891E-03 Markov E=    -400.8544124     t=   378454.3
Qu      96439 E=     -392.3481517808 steps= 1405 RMS= 0.65359E-03 Markov E=    -400.8545101     t=   378461.0
Qu      96440 E=     -391.4076976583 steps=  689 RMS= 0.92613E-03 Markov E=    -400.8545101     t=   378463.7
Qu      96441 E=     -397.4268207648 steps=  806 RMS= 0.78266E-03 Markov E=    -400.8545101     t=   378467.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96442  did not converge
Qu      96442 E=   431518.5193555760 steps= 6688 RMS= 0.13946E-02 Markov E=    -400.8545101     t=   378504.1
Qu      96443 E=     -399.5305582878 steps=  715 RMS= 0.99232E-03 Markov E=    -400.8545101     t=   378506.9
Qu      96444 E=     -383.0438842320 steps=  788 RMS= 0.99643E-03 Markov E=    -399.5305583     t=   378510.1
Qu      96445 E=     -399.8166130637 steps= 1123 RMS= 0.65662E-03 Markov E=    -399.5305583     t=   378515.3
Qu      96446 E=     -392.3138795569 steps=  708 RMS= 0.92356E-03 Markov E=    -399.8166131     t=   378518.1
Qu      96447 E=     -379.6217148881 steps=  929 RMS= 0.83867E-03 Markov E=    -399.8166131     t=   378522.3
Qu      96448 E=     -393.3938863498 steps=  749 RMS= 0.62001E-03 Markov E=    -399.8166131     t=   378525.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96449  did not converge
Qu      96449 E=     3278.7851378718 steps=  995 RMS= 0.95558E-01 Markov E=    -399.8166131     t=   378530.0
Qu      96450 E=     -397.2501197187 steps=  619 RMS= 0.94876E-03 Markov E=    -399.8166131     t=   378532.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      96451 E=     -384.4971840550 steps=  784 RMS= 0.72067E-03 Markov E=    -397.2501197     t=   378535.7
Qu      96452 E=     -400.7690957796 steps=  508 RMS= 0.57727E-03 Markov E=    -397.2501197     t=   378537.5
Qu      96453 E=     -368.5921049271 steps=  930 RMS= 0.96768E-03 Markov E=    -400.7690958     t=   378541.4
Qu      96454 E=     -390.9141218090 steps=  943 RMS= 0.96928E-03 Markov E=    -400.7690958     t=   378545.5
Qu      96455 E=     2105.6219849755 steps= 1806 RMS= 0.94455E-03 Markov E=    -400.7690958     t=   378554.2
Qu      96456 E=     -393.4407388140 steps=  789 RMS= 0.93298E-03 Markov E=    -400.7690958     t=   378557.5
Qu      96457 E=     -397.7198770232 steps=  770 RMS= 0.73338E-03 Markov E=    -400.7690958     t=   378560.8
Qu      96458 E=     3271.9322041530 steps=  961 RMS= 0.71544E-03 Markov E=    -397.7198770     t=   378564.9
Qu      96459 E=     -388.0207964944 steps=  895 RMS= 0.75732E-03 Markov E=    -397.7198770     t=   378568.7
Qu      96460 E=     -401.0559004276 steps=  823 RMS= 0.93469E-03 Markov E=    -397.7198770     t=   378572.2
Qu      96461 E=     -398.9256594694 steps=  455 RMS= 0.89263E-03 Markov E=    -401.0559004     t=   378573.7
Qu      96462 E=     -401.8079870398 steps=  524 RMS= 0.93491E-03 Markov E=    -401.0559004     t=   378575.6
Qu      96463 E=     -387.1865697492 steps=  833 RMS= 0.94906E-03 Markov E=    -401.8079870     t=   378579.0
Qu      96464 E=     -400.3771387882 steps=  468 RMS= 0.90101E-03 Markov E=    -401.8079870     t=   378580.6
Qu      96465 E=     -395.4060632984 steps=  720 RMS= 0.86762E-03 Markov E=    -401.8079870     t=   378583.6
Qu      96466 E=     3293.8484533882 steps= 1320 RMS= 0.65446E-03 Markov E=    -401.8079870     t=   378589.9
Qu      96467 E=     -397.2509025178 steps=  716 RMS= 0.91640E-03 Markov E=    -401.8079870     t=   378592.8
Qu      96468 E=     -384.6044773460 steps=  672 RMS= 0.81837E-03 Markov E=    -401.8079870     t=   378595.5
Qu      96469 E=     -387.0104095302 steps=  827 RMS= 0.78408E-03 Markov E=    -401.8079870     t=   378598.9
Qu      96470 E=     -385.4185220930 steps= 1214 RMS= 0.80719E-03 Markov E=    -401.8079870     t=   378604.7
Qu      96471 E=     -394.1086391716 steps=  500 RMS= 0.84310E-03 Markov E=    -401.8079870     t=   378606.3
Qu      96472 E=     -397.6632574127 steps=  493 RMS= 0.90592E-03 Markov E=    -401.8079870     t=   378608.1
Qu      96473 E=     -376.9279702231 steps= 1165 RMS= 0.94958E-03 Markov E=    -401.8079870     t=   378613.5
Qu      96474 E=     -397.6363665307 steps=  681 RMS= 0.88741E-03 Markov E=    -401.8079870     t=   378616.2
Qu      96475 E=     -398.3481781363 steps=  404 RMS= 0.95049E-03 Markov E=    -401.8079870     t=   378617.5
Qu      96476 E=     -397.4984063100 steps=  589 RMS= 0.82520E-03 Markov E=    -401.8079870     t=   378619.7
Qu      96477 E=     -401.8079559600 steps=  450 RMS= 0.91895E-03 Markov E=    -401.8079870     t=   378621.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96478  did not converge
Qu      96478 E=      650.8542783941 steps=  108 RMS=  17347.     Markov E=    -401.8079560     t=   378622.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      96479 E=     -391.9991189815 steps=  799 RMS= 0.94259E-03 Markov E=    -401.8079560     t=   378625.4
Qu      96480 E=     -385.8242479944 steps=  657 RMS= 0.92197E-03 Markov E=    -401.8079560     t=   378627.9
Qu      96481 E=     2986.2230951165 steps=  788 RMS= 0.98103E-03 Markov E=    -401.8079560     t=   378631.2
Qu      96482 E=     -390.3763012895 steps=  551 RMS= 0.88606E-03 Markov E=    -401.8079560     t=   378633.3
Qu      96483 E=     -383.4507072551 steps=  834 RMS= 0.48054E-03 Markov E=    -401.8079560     t=   378636.7
Qu      96484 E=     -397.6632510117 steps=  606 RMS= 0.92171E-03 Markov E=    -401.8079560     t=   378639.1
Qu      96485 E=     -387.1060018148 steps=  867 RMS= 0.97138E-03 Markov E=    -401.8079560     t=   378642.7
Qu      96486 E=     -388.3662885191 steps=  912 RMS= 0.83914E-03 Markov E=    -401.8079560     t=   378646.5
Qu      96487 E=     -360.9088672542 steps=  940 RMS= 0.82222E-03 Markov E=    -401.8079560     t=   378650.7
Qu      96488 E=     -404.5521641861 steps=  611 RMS= 0.82386E-03 Markov E=    -401.8079560     t=   378653.0
Qu      96489 E=     -403.9563856209 steps=  922 RMS= 0.89907E-03 Markov E=    -404.5521642     t=   378657.0
Qu      96490 E=     -394.1384863316 steps=  888 RMS= 0.64257E-03 Markov E=    -403.9563856     t=   378660.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96491  did not converge
Qu      96491 E=     -397.0944308003 steps=  995 RMS= 0.17182E-01 Markov E=    -403.9563856     t=   378665.1
Qu      96492 E=     -394.9836519436 steps=  616 RMS= 0.87596E-03 Markov E=    -403.9563856     t=   378667.4
Qu      96493 E=     -386.7445908132 steps=  752 RMS= 0.71283E-03 Markov E=    -403.9563856     t=   378670.5
Qu      96494 E=     -391.1564411761 steps=  962 RMS= 0.77763E-03 Markov E=    -403.9563856     t=   378674.8
Qu      96495 E=     -394.7512108414 steps=  560 RMS= 0.69985E-03 Markov E=    -403.9563856     t=   378676.8
Qu      96496 E=     -382.2089208052 steps=  800 RMS= 0.77561E-03 Markov E=    -403.9563856     t=   378680.1
Qu      96497 E=     -403.9772432682 steps=  758 RMS= 0.74467E-03 Markov E=    -403.9563856     t=   378683.2
Qu      96498 E=     -397.9432300310 steps=  945 RMS= 0.95251E-03 Markov E=    -403.9772433     t=   378687.4
Qu      96499 E=     -402.8683206713 steps=  420 RMS= 0.81820E-03 Markov E=    -403.9772433     t=   378688.7
Qu      96500 E=     -403.7457746260 steps=  404 RMS= 0.90149E-03 Markov E=    -402.8683207     t=   378690.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      96501 E=     -375.2344853871 steps=  857 RMS= 0.94505E-03 Markov E=    -403.7457746     t=   378693.5
Qu      96502 E=     -402.3126293047 steps=  640 RMS= 0.70624E-03 Markov E=    -403.7457746     t=   378696.0
Qu      96503 E=     2103.7153076556 steps=  577 RMS= 0.87108E-03 Markov E=    -402.3126293     t=   378698.2
Qu      96504 E=     -388.5448930772 steps=  879 RMS= 0.64451E-03 Markov E=    -402.3126293     t=   378702.1
Qu      96505 E=     -394.0549111178 steps= 1001 RMS= 0.88393E-03 Markov E=    -402.3126293     t=   378706.8
Qu      96506 E=     -402.3126116349 steps=  664 RMS= 0.84392E-03 Markov E=    -402.3126293     t=   378709.5
Qu      96507 E=     -402.3126203770 steps=  355 RMS= 0.97059E-03 Markov E=    -402.3126116     t=   378710.5
WARNING - Quench   96508  did not converge
Qu      96508 E=  1607314.8040845830 steps=10000 RMS= 0.65923     Markov E=    -402.3126204     t=   378766.4
Qu      96509 E=     -398.1167064443 steps=  655 RMS= 0.60981E-03 Markov E=    -402.3126204     t=   378769.0
Qu      96510 E=     -397.6986018624 steps=  551 RMS= 0.91648E-03 Markov E=    -402.3126204     t=   378771.0
Qu      96511 E=     -401.3524542817 steps=  399 RMS= 0.98325E-03 Markov E=    -402.3126204     t=   378772.2
Qu      96512 E=     -396.2653190036 steps=  704 RMS= 0.67122E-03 Markov E=    -401.3524543     t=   378775.1
Qu      96513 E=     -380.8333710359 steps=  691 RMS= 0.94199E-03 Markov E=    -396.2653190     t=   378777.8
Qu      96514 E=     -399.7228602374 steps=  577 RMS= 0.80316E-03 Markov E=    -396.2653190     t=   378780.0
Qu      96515 E=     -394.7327113361 steps=  712 RMS= 0.96021E-03 Markov E=    -399.7228602     t=   378782.9
Qu      96516 E=     -379.1489150735 steps=  793 RMS= 0.99632E-03 Markov E=    -399.7228602     t=   378786.1
Qu      96517 E=     -373.9358649922 steps=  591 RMS= 0.91764E-03 Markov E=    -399.7228602     t=   378788.1
Qu      96518 E=     -404.0797542386 steps=  516 RMS= 0.91773E-03 Markov E=    -399.7228602     t=   378789.9
Qu      96519 E=     -404.0797682450 steps=  453 RMS= 0.77739E-03 Markov E=    -404.0797542     t=   378791.4
Qu      96520 E=     -394.0839012000 steps=  587 RMS= 0.96523E-03 Markov E=    -404.0797682     t=   378793.6
Qu      96521 E=     -404.1828072697 steps=  662 RMS= 0.98384E-03 Markov E=    -404.0797682     t=   378796.2
Qu      96522 E=     -404.0797537586 steps=  445 RMS= 0.83965E-03 Markov E=    -404.1828073     t=   378797.7
Qu      96523 E=     -372.1335398787 steps=  753 RMS= 0.94581E-03 Markov E=    -404.0797538     t=   378800.8
Qu      96524 E=     -397.4917343752 steps=  401 RMS= 0.95204E-03 Markov E=    -404.0797538     t=   378802.1
Qu      96525 E=     -392.0003812372 steps=  733 RMS= 0.92415E-03 Markov E=    -404.0797538     t=   378805.0
Qu      96526 E=     -399.2145877360 steps=  641 RMS= 0.96966E-03 Markov E=    -404.0797538     t=   378807.5
Qu      96527 E=     -394.5794465683 steps=  556 RMS= 0.90451E-03 Markov E=    -404.0797538     t=   378809.6
Qu      96528 E=     -397.6508330584 steps=  546 RMS= 0.93849E-03 Markov E=    -404.0797538     t=   378811.6
Qu      96529 E=     -392.3205916855 steps=  560 RMS= 0.98134E-03 Markov E=    -404.0797538     t=   378813.7
Qu      96530 E=     -403.8999941734 steps=  794 RMS= 0.87572E-03 Markov E=    -404.0797538     t=   378817.1
Qu      96531 E=     -386.9678562757 steps=  826 RMS= 0.81086E-03 Markov E=    -403.8999942     t=   378820.4
Qu      96532 E=     -399.7151312588 steps=  797 RMS= 0.69607E-03 Markov E=    -403.8999942     t=   378823.8
Qu      96533 E=     -394.3782836869 steps=  616 RMS= 0.73129E-03 Markov E=    -403.8999942     t=   378826.2
Qu      96534 E=     -391.4303142514 steps=  801 RMS= 0.97546E-03 Markov E=    -403.8999942     t=   378829.6
Qu      96535 E=     -393.4852143288 steps=  782 RMS= 0.67797E-03 Markov E=    -403.8999942     t=   378832.9
Qu      96536 E=     -380.4479674220 steps=  965 RMS= 0.94638E-03 Markov E=    -403.8999942     t=   378837.4
Qu      96537 E=     -393.2280802173 steps=  637 RMS= 0.97701E-03 Markov E=    -403.8999942     t=   378839.9
Qu      96538 E=   148739.2885493278 steps= 5122 RMS= 0.94902E-03 Markov E=    -403.8999942     t=   378868.1
Qu      96539 E=     2788.2469921917 steps=  740 RMS= 0.64209E-03 Markov E=    -403.8999942     t=   378871.2
Qu      96540 E=     -403.8210463125 steps=  610 RMS= 0.93155E-03 Markov E=    -403.8999942     t=   378873.6
Qu      96541 E=     -395.0873075837 steps=  991 RMS= 0.85639E-03 Markov E=    -403.8210463     t=   378878.0
Qu      96542 E=     -402.7973566491 steps=  824 RMS= 0.94460E-03 Markov E=    -403.8210463     t=   378881.5
Qu      96543 E=     -403.8061641403 steps=  502 RMS= 0.88134E-03 Markov E=    -403.8210463     t=   378883.2
Qu      96544 E=     -405.3388422907 steps=  694 RMS= 0.82671E-03 Markov E=    -403.8061641     t=   378885.9
WARNING - Quench   96545  did not converge
Qu      96545 E=  1009983.3031736200 steps=10000 RMS= 0.41461     Markov E=    -405.3388423     t=   378940.8
Qu      96546 E=     3273.2037817244 steps=  851 RMS= 0.95588E-03 Markov E=    -405.3388423     t=   378944.3
Qu      96547 E=     -391.6236378242 steps=  802 RMS= 0.92703E-03 Markov E=    -405.3388423     t=   378947.5
Qu      96548 E=   147650.2861376591 steps= 9094 RMS= 0.85764E-03 Markov E=    -405.3388423     t=   378998.1
Qu      96549 E=     -405.4076162039 steps=  399 RMS= 0.81269E-03 Markov E=    -405.3388423     t=   378999.3
Qu      96550 E=     -404.3665738349 steps=  528 RMS= 0.90150E-03 Markov E=    -405.4076162     t=   379001.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu      96551 E=     -403.3369007045 steps=  679 RMS= 0.90688E-03 Markov E=    -404.3665738     t=   379003.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96552  did not converge
Qu      96552 E=     -386.9866047727 steps=  990 RMS= 0.89519E-01 Markov E=    -403.3369007     t=   379008.2
Qu      96553 E=     2799.5032756761 steps=  772 RMS= 0.84664E-03 Markov E=    -403.3369007     t=   379011.5
Qu      96554 E=     2778.4239067961 steps=  574 RMS= 0.99040E-03 Markov E=    -403.3369007     t=   379013.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96555  did not converge
Qu      96555 E=     2979.3912184095 steps=  998 RMS= 0.12676E-02 Markov E=    -403.3369007     t=   379018.1
Qu      96556 E=     -385.4132639333 steps=  812 RMS= 0.87505E-03 Markov E=    -403.3369007     t=   379021.4
Qu      96557 E=     -387.3213630909 steps=  940 RMS= 0.95688E-03 Markov E=    -403.3369007     t=   379025.5
Qu      96558 E=     -403.5006042265 steps=  855 RMS= 0.69721E-03 Markov E=    -403.3369007     t=   379029.1
Qu      96559 E=     -403.5005874160 steps=  459 RMS= 0.92009E-03 Markov E=    -403.5006042     t=   379030.6
Qu      96560 E=     2094.5365481850 steps=  622 RMS= 0.85456E-03 Markov E=    -403.5005874     t=   379033.1
Qu      96561 E=     -399.5364901013 steps=  469 RMS= 0.79508E-03 Markov E=    -403.5005874     t=   379034.7
Qu      96562 E=     -395.5944475400 steps=  783 RMS= 0.88714E-03 Markov E=    -403.5005874     t=   379037.9
Qu      96563 E=     -403.5005192450 steps=  384 RMS= 0.93077E-03 Markov E=    -403.5005874     t=   379039.1
Qu      96564 E=     -388.0525169332 steps=  669 RMS= 0.88373E-03 Markov E=    -403.5005192     t=   379041.7
Qu      96565 E=     -395.1122080352 steps=  842 RMS= 0.77237E-03 Markov E=    -403.5005192     t=   379045.3
Qu      96566 E=     2978.8487866937 steps=  736 RMS= 0.99185E-03 Markov E=    -403.5005192     t=   379048.3
Qu      96567 E=     -402.5957771980 steps=  621 RMS= 0.94165E-03 Markov E=    -403.5005192     t=   379050.7
Qu      96568 E=     -403.5005806756 steps=  511 RMS= 0.92638E-03 Markov E=    -402.5957772     t=   379052.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96569  did not converge
Qu      96569 E=  1343822.2854863430 steps=  196 RMS=  26499.     Markov E=    -403.5005807     t=   379053.2
TRP   4 in SEG  1 has failed the amide bond check with angle74.530 IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      96570 E=     -397.0847144909 steps=  806 RMS= 0.87676E-03 Markov E=    -403.5005807     t=   379056.6
Qu      96571 E=     -379.1206417062 steps=  958 RMS= 0.89212E-03 Markov E=    -403.5005807     t=   379060.7
Qu      96572 E=     -394.3237041097 steps=  900 RMS= 0.83868E-03 Markov E=    -403.5005807     t=   379064.5
Qu      96573 E=     -403.7946029273 steps=  487 RMS= 0.97611E-03 Markov E=    -403.5005807     t=   379066.1
Qu      96574 E=     -394.3685311314 steps=  557 RMS= 0.91882E-03 Markov E=    -403.7946029     t=   379068.1
Qu      96575 E=     -392.5305805809 steps=  504 RMS= 0.85981E-03 Markov E=    -403.7946029     t=   379069.7
Qu      96576 E=     -378.5505797117 steps=  983 RMS= 0.82199E-03 Markov E=    -403.7946029     t=   379073.8
Qu      96577 E=     -382.3031658199 steps=  787 RMS= 0.82369E-03 Markov E=    -403.7946029     t=   379077.1
Qu      96578 E=     -404.6098153414 steps=  564 RMS= 0.91853E-03 Markov E=    -403.7946029     t=   379079.2
Qu      96579 E=     -399.7915201525 steps=  580 RMS= 0.70629E-03 Markov E=    -404.6098153     t=   379081.3
Qu      96580 E=     -393.7494802736 steps=  483 RMS= 0.76294E-03 Markov E=    -404.6098153     t=   379082.9
WARNING - Quench   96581  did not converge
Qu      96581 E=   912946.8950493579 steps=10000 RMS=  1.7886     Markov E=    -404.6098153     t=   379139.5
Qu      96582 E=     -393.8407835665 steps=  682 RMS= 0.78130E-03 Markov E=    -404.6098153     t=   379142.3
Qu      96583 E=     -397.4891185381 steps=  845 RMS= 0.75272E-03 Markov E=    -404.6098153     t=   379146.0
Qu      96584 E=     -400.3389909236 steps=  679 RMS= 0.96309E-03 Markov E=    -404.6098153     t=   379148.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96585  did not converge
Qu      96585 E=  5807819.7104361790 steps= 6172 RMS= 0.20600     Markov E=    -404.6098153     t=   379181.9
Qu      96586 E=     -392.1898263168 steps=  694 RMS= 0.97677E-03 Markov E=    -404.6098153     t=   379184.5
Qu      96587 E=     -400.0546672034 steps=  752 RMS= 0.78863E-03 Markov E=    -404.6098153     t=   379187.5
Qu      96588 E=     -394.8824404797 steps=  640 RMS= 0.98043E-03 Markov E=    -404.6098153     t=   379190.0
Qu      96589 E=     -403.7945915798 steps=  420 RMS= 0.99163E-03 Markov E=    -404.6098153     t=   379191.3
Qu      96590 E=     -391.5157347253 steps=  762 RMS= 0.98940E-03 Markov E=    -404.6098153     t=   379194.4
Qu      96591 E=     -399.5591244040 steps=  864 RMS= 0.90673E-03 Markov E=    -404.6098153     t=   379198.1
Qu      96592 E=     -386.5017500473 steps=  794 RMS= 0.92757E-03 Markov E=    -404.6098153     t=   379201.6
Qu      96593 E=     -395.6768627477 steps= 1054 RMS= 0.70546E-03 Markov E=    -404.6098153     t=   379206.4
Qu      96594 E=     2093.7138202079 steps=  594 RMS= 0.85289E-03 Markov E=    -404.6098153     t=   379208.7
Qu      96595 E=     5181.9053406431 steps= 1428 RMS= 0.97304E-03 Markov E=    -404.6098153     t=   379215.6
GLU   5 in SEG  1 has failed the amide bond check with angle91.189 IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
ASN   7 in SEG  1 has failed the amide bond check with angle****** IICD=    65
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu      96596 E=     -405.6316241759 steps=  452 RMS= 0.88757E-03 Markov E=    -404.6098153     t=   379217.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96597  did not converge
Qu      96597 E=  1007510.9702934400 steps= 8574 RMS= 0.47167E-02 Markov E=    -405.6316242     t=   379256.2
Qu      96598 E=     -405.6316590655 steps=  550 RMS= 0.90170E-03 Markov E=    -405.6316242     t=   379257.8
Qu      96599 E=     -391.4522537589 steps=  745 RMS= 0.97405E-03 Markov E=    -405.6316591     t=   379260.3
Qu      96600 E=   148447.2137211483 steps= 4692 RMS= 0.86543E-03 Markov E=    -405.6316591     t=   379280.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      96601 E=     -398.1309464916 steps=  797 RMS= 0.78936E-03 Markov E=    -405.6316591     t=   379283.3
Qu      96602 E=     -401.2542644163 steps=  763 RMS= 0.98292E-03 Markov E=    -405.6316591     t=   379285.9
Qu      96603 E=     -405.6316924750 steps=  627 RMS= 0.95331E-03 Markov E=    -405.6316591     t=   379288.0
Qu      96604 E=     -401.6594226105 steps=  569 RMS= 0.78393E-03 Markov E=    -405.6316925     t=   379289.7
Qu      96605 E=     -396.5742703280 steps=  641 RMS= 0.77414E-03 Markov E=    -405.6316925     t=   379291.8
Qu      96606 E=     -405.6316641102 steps=  477 RMS= 0.91162E-03 Markov E=    -405.6316925     t=   379293.2
Qu      96607 E=     -398.1678281995 steps=  746 RMS= 0.86057E-03 Markov E=    -405.6316641     t=   379295.6
Qu      96608 E=     -398.1574142946 steps=  806 RMS= 0.91324E-03 Markov E=    -405.6316641     t=   379298.4
Qu      96609 E=     -392.5679623728 steps=  540 RMS= 0.96383E-03 Markov E=    -405.6316641     t=   379300.0
Qu      96610 E=     -393.4491414654 steps=  671 RMS= 0.97375E-03 Markov E=    -405.6316641     t=   379302.2
Qu      96611 E=     -404.6064875067 steps=  965 RMS= 0.92476E-03 Markov E=    -405.6316641     t=   379305.7
Qu      96612 E=     -404.6064739536 steps=  595 RMS= 0.92239E-03 Markov E=    -404.6064875     t=   379307.6
WARNING - Quench   96613  did not converge
Qu      96613 E=  1014340.1844501210 steps=10000 RMS=  1.6858     Markov E=    -404.6064740     t=   379350.7
Qu      96614 E=     -404.5967078076 steps=  714 RMS= 0.97597E-03 Markov E=    -404.6064740     t=   379353.1
Qu      96615 E=     -401.9360672337 steps=  771 RMS= 0.72521E-03 Markov E=    -404.5967078     t=   379355.7
Qu      96616 E=     -404.0084299225 steps=  753 RMS= 0.96339E-03 Markov E=    -404.5967078     t=   379358.2
Qu      96617 E=     -406.5356114749 steps=  759 RMS= 0.93687E-03 Markov E=    -404.0084299     t=   379360.9
Qu      96618 E=     -371.8226642068 steps=  526 RMS= 0.96613E-03 Markov E=    -406.5356115     t=   379362.5
Qu      96619 E=     -393.5648639400 steps=  965 RMS= 0.66029E-03 Markov E=    -406.5356115     t=   379365.7
Qu      96620 E=     -379.6462688075 steps=  834 RMS= 0.89385E-03 Markov E=    -406.5356115     t=   379368.5
Qu      96621 E=     -401.7215345874 steps=  507 RMS= 0.68551E-03 Markov E=    -406.5356115     t=   379370.1
Qu      96622 E=     -403.9194078531 steps=  537 RMS= 0.92779E-03 Markov E=    -406.5356115     t=   379371.7
Qu      96623 E=     -392.1653221245 steps=  659 RMS= 0.82814E-03 Markov E=    -406.5356115     t=   379374.0
Qu      96624 E=     -406.2261728836 steps=  595 RMS= 0.99442E-03 Markov E=    -406.5356115     t=   379375.9
Qu      96625 E=     -404.5612608551 steps= 1054 RMS= 0.83509E-03 Markov E=    -406.2261729     t=   379379.6
Qu      96626 E=     -395.7648131552 steps=  939 RMS= 0.79112E-03 Markov E=    -406.2261729     t=   379383.0
Qu      96627 E=     -406.2261634752 steps=  472 RMS= 0.87756E-03 Markov E=    -406.2261729     t=   379384.3
Qu      96628 E=     -402.1251157360 steps=  852 RMS= 0.88151E-03 Markov E=    -406.2261635     t=   379387.3
Qu      96629 E=     2965.9143641540 steps=  730 RMS= 0.95266E-03 Markov E=    -406.2261635     t=   379389.7
Qu      96630 E=     -403.0082421622 steps=  717 RMS= 0.66055E-03 Markov E=    -406.2261635     t=   379392.1
Qu      96631 E=     -406.5386192779 steps=  275 RMS= 0.95088E-03 Markov E=    -406.2261635     t=   379392.8
Qu      96632 E=     -404.7633515671 steps=  688 RMS= 0.94352E-03 Markov E=    -406.5386193     t=   379395.0
Qu      96633 E=     -401.5528150629 steps=  577 RMS= 0.98865E-03 Markov E=    -406.5386193     t=   379396.8
WARNING - Quench   96634  did not converge
Qu      96634 E=   977847.6457050764 steps=10000 RMS=  5.8804     Markov E=    -406.5386193     t=   379439.6
Qu      96635 E=     -407.2717101663 steps=  721 RMS= 0.82963E-03 Markov E=    -406.5386193     t=   379442.1
Qu      96636 E=     -390.4996978403 steps=  638 RMS= 0.84275E-03 Markov E=    -407.2717102     t=   379444.2
Qu      96637 E=     2788.9976496996 steps= 1087 RMS= 0.76584E-03 Markov E=    -407.2717102     t=   379448.3
Qu      96638 E=     -398.1552794516 steps=  664 RMS= 0.95204E-03 Markov E=    -407.2717102     t=   379450.5
Qu      96639 E=     -402.0072298196 steps=  724 RMS= 0.97808E-03 Markov E=    -407.2717102     t=   379453.0
Qu      96640 E=     -407.2717258648 steps=  421 RMS= 0.94889E-03 Markov E=    -407.2717102     t=   379454.2
Qu      96641 E=     2092.9816795023 steps=  762 RMS= 0.56936E-03 Markov E=    -407.2717259     t=   379456.6
Qu      96642 E=     -405.6277662617 steps=  682 RMS= 0.96381E-03 Markov E=    -407.2717259     t=   379458.9
Qu      96643 E=     -380.5895904783 steps=  752 RMS= 0.98292E-03 Markov E=    -407.2717259     t=   379461.3
Qu      96644 E=     -395.1726491041 steps=  834 RMS= 0.80857E-03 Markov E=    -407.2717259     t=   379464.0
Qu      96645 E=     -394.9087492011 steps= 1034 RMS= 0.79386E-03 Markov E=    -407.2717259     t=   379467.9
Qu      96646 E=     -389.9856526262 steps=  898 RMS= 0.82502E-03 Markov E=    -407.2717259     t=   379471.1
Qu      96647 E=     -380.6271781269 steps=  816 RMS= 0.85982E-03 Markov E=    -407.2717259     t=   379474.0
Qu      96648 E=     -394.5201023109 steps=  965 RMS= 0.86520E-03 Markov E=    -407.2717259     t=   379477.3
Qu      96649 E=     3323.3307569640 steps=  949 RMS= 0.96600E-03 Markov E=    -407.2717259     t=   379480.7
Qu      96650 E=     -387.5870884839 steps=  656 RMS= 0.82064E-03 Markov E=    -407.2717259     t=   379482.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      96651 E=     -380.6476940500 steps=  842 RMS= 0.97583E-03 Markov E=    -407.2717259     t=   379485.7
Qu      96652 E=     -394.6719597833 steps=  719 RMS= 0.87153E-03 Markov E=    -407.2717259     t=   379488.1
Qu      96653 E=     -404.5304416313 steps= 1021 RMS= 0.79951E-03 Markov E=    -407.2717259     t=   379491.9
Qu      96654 E=     -394.9841478917 steps=  633 RMS= 0.96918E-03 Markov E=    -407.2717259     t=   379493.9
Qu      96655 E=     -401.5991535555 steps=  442 RMS= 0.84337E-03 Markov E=    -407.2717259     t=   379495.1
Qu      96656 E=     6937.5945888094 steps=  685 RMS= 0.97977E-03 Markov E=    -407.2717259     t=   379497.4
Qu      96657 E=     -404.0006570488 steps=  460 RMS= 0.65851E-03 Markov E=    -407.2717259     t=   379498.7
Qu      96658 E=     -402.7713255719 steps=  431 RMS= 0.90546E-03 Markov E=    -404.0006570     t=   379499.9
Qu      96659 E=     -400.6009367914 steps= 1178 RMS= 0.96998E-03 Markov E=    -404.0006570     t=   379504.3
Qu      96660 E=     -405.8309572821 steps=  519 RMS= 0.81412E-03 Markov E=    -404.0006570     t=   379505.8
Qu      96661 E=     -405.0052010672 steps=  843 RMS= 0.65768E-03 Markov E=    -405.8309573     t=   379508.7
WARNING - Quench   96662  did not converge
Qu      96662 E=   552732.4952709161 steps=10000 RMS=  6.6409     Markov E=    -405.0052011     t=   379551.4
Qu      96663 E=     -405.8494929488 steps=  783 RMS= 0.69330E-03 Markov E=    -405.0052011     t=   379554.0
Qu      96664 E=     -406.8480938628 steps=  763 RMS= 0.80392E-03 Markov E=    -405.8494929     t=   379556.7
Qu      96665 E=     -398.3654299357 steps=  658 RMS= 0.97950E-03 Markov E=    -406.8480939     t=   379558.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96666  did not converge
Qu      96666 E=   604867.2771919284 steps= 9169 RMS= 0.29188E-02 Markov E=    -406.8480939     t=   379600.4
Qu      96667 E=     -390.6832025327 steps=  776 RMS= 0.94508E-03 Markov E=    -406.8480939     t=   379603.0
Qu      96668 E=     -406.4495328837 steps=  680 RMS= 0.83693E-03 Markov E=    -406.8480939     t=   379605.3
Qu      96669 E=     -405.9343140686 steps=  863 RMS= 0.88344E-03 Markov E=    -406.4495329     t=   379608.4
Qu      96670 E=     -404.8263996395 steps=  745 RMS= 0.89384E-03 Markov E=    -406.4495329     t=   379610.9
Qu      96671 E=     -397.8768808223 steps=  474 RMS= 0.92464E-03 Markov E=    -404.8263996     t=   379612.2
Qu      96672 E=     -400.4609787408 steps=  596 RMS= 0.98323E-03 Markov E=    -404.8263996     t=   379614.1
Qu      96673 E=     -404.8255907156 steps=  483 RMS= 0.83279E-03 Markov E=    -404.8263996     t=   379615.5
Qu      96674 E=     -401.3045470044 steps=  381 RMS= 0.98927E-03 Markov E=    -404.8255907     t=   379616.5
Qu      96675 E=     -406.4495490616 steps=  484 RMS= 0.85420E-03 Markov E=    -404.8255907     t=   379618.0
Qu      96676 E=   145921.9911418943 steps= 3923 RMS= 0.84219E-03 Markov E=    -406.4495491     t=   379634.5
Qu      96677 E=     -406.4495363270 steps=  386 RMS= 0.84496E-03 Markov E=    -406.4495491     t=   379635.5
Qu      96678 E=     -404.3394847771 steps=  819 RMS= 0.91102E-03 Markov E=    -406.4495363     t=   379638.3
Qu      96679 E=     -406.1765555117 steps=  615 RMS= 0.83105E-03 Markov E=    -406.4495363     t=   379640.2
Qu      96680 E=     -404.1814017483 steps=  549 RMS= 0.96147E-03 Markov E=    -406.1765555     t=   379641.9
Qu      96681 E=     -395.3001899517 steps=  485 RMS= 0.98641E-03 Markov E=    -404.1814017     t=   379643.2
Qu      96682 E=     -392.3138238393 steps=  855 RMS= 0.80919E-03 Markov E=    -404.1814017     t=   379646.0
Qu      96683 E=     -393.6578586257 steps=  976 RMS= 0.54328E-03 Markov E=    -404.1814017     t=   379649.5
Qu      96684 E=     -391.4585560760 steps=  447 RMS= 0.97493E-03 Markov E=    -404.1814017     t=   379650.7
Qu      96685 E=     -405.0737213359 steps=  665 RMS= 0.67471E-03 Markov E=    -404.1814017     t=   379652.8
Qu      96686 E=     -387.9804818217 steps=  923 RMS= 0.93793E-03 Markov E=    -405.0737213     t=   379656.0
Qu      96687 E=   147513.1489129857 steps= 4699 RMS= 0.93778E-03 Markov E=    -405.0737213     t=   379676.3
Qu      96688 E=     -403.9717163087 steps=  668 RMS= 0.99669E-03 Markov E=    -405.0737213     t=   379678.5
Qu      96689 E=     -402.6629030529 steps= 1241 RMS= 0.83033E-03 Markov E=    -403.9717163     t=   379683.1
Qu      96690 E=     -403.9717103966 steps=  452 RMS= 0.98312E-03 Markov E=    -403.9717163     t=   379684.3
Qu      96691 E=     -403.9720723468 steps=  649 RMS= 0.76882E-03 Markov E=    -403.9717104     t=   379686.5
Qu      96692 E=     -399.1741432841 steps=  805 RMS= 0.56477E-03 Markov E=    -403.9720723     t=   379689.2
Qu      96693 E=     -405.0737896471 steps=  567 RMS= 0.97847E-03 Markov E=    -403.9720723     t=   379691.0
WARNING - Quench   96694  did not converge
Qu      96694 E=  1009984.9803868630 steps=10000 RMS= 0.78271     Markov E=    -405.0737896     t=   379734.3
Qu      96695 E=     -405.0737801180 steps=  442 RMS= 0.97451E-03 Markov E=    -405.0737896     t=   379735.6
Qu      96696 E=     -392.6525563600 steps=  785 RMS= 0.74820E-03 Markov E=    -405.0737801     t=   379738.1
Qu      96697 E=     -393.7917287699 steps=  648 RMS= 0.71582E-03 Markov E=    -405.0737801     t=   379740.2
Qu      96698 E=   145921.0088254155 steps= 4698 RMS= 0.72701E-03 Markov E=    -405.0737801     t=   379760.3
Qu      96699 E=     -395.8011306636 steps=  814 RMS= 0.93965E-03 Markov E=    -405.0737801     t=   379763.2
Qu      96700 E=     -387.4266796499 steps=  493 RMS= 0.92497E-03 Markov E=    -405.0737801     t=   379764.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      96701 E=     -405.0748211319 steps=  697 RMS= 0.94307E-03 Markov E=    -405.0737801     t=   379767.0
Qu      96702 E=     -398.8085154470 steps=  960 RMS= 0.97234E-03 Markov E=    -405.0748211     t=   379770.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96703  did not converge
Qu      96703 E=  1066763.8319090040 steps=  157 RMS=  48597.     Markov E=    -405.0748211     t=   379771.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu      96704 E=     -405.0737527610 steps=  430 RMS= 0.99880E-03 Markov E=    -405.0748211     t=   379772.7
WARNING - Quench   96705  did not converge
Qu      96705 E= 20336405.5130661800 steps=10000 RMS=  147.26     Markov E=    -405.0737528     t=   379818.3
Qu      96706 E=     -405.0737830337 steps=  485 RMS= 0.98564E-03 Markov E=    -405.0737528     t=   379819.7
Qu      96707 E=     -380.0022137172 steps=  665 RMS= 0.79469E-03 Markov E=    -405.0737830     t=   379821.8
Qu      96708 E=     -383.1244771348 steps=  688 RMS= 0.92298E-03 Markov E=    -405.0737830     t=   379824.1
Qu      96709 E=     -401.8597440546 steps=  528 RMS= 0.72551E-03 Markov E=    -405.0737830     t=   379825.6
Qu      96710 E=     -401.1770312750 steps=  756 RMS= 0.79103E-03 Markov E=    -405.0737830     t=   379828.3
Qu      96711 E=     -402.5976986128 steps=  609 RMS= 0.97882E-03 Markov E=    -405.0737830     t=   379830.2
Qu      96712 E=     -389.7783110090 steps=  845 RMS= 0.77682E-03 Markov E=    -405.0737830     t=   379833.1
Qu      96713 E=     -398.9628251022 steps=  433 RMS= 0.89587E-03 Markov E=    -405.0737830     t=   379834.3
Qu      96714 E=     -404.6634171343 steps=  529 RMS= 0.94976E-03 Markov E=    -405.0737830     t=   379835.9
Qu      96715 E=     -400.7370546258 steps=  490 RMS= 0.98251E-03 Markov E=    -404.6634171     t=   379837.4
Qu      96716 E=     -393.8437060471 steps=  836 RMS= 0.62291E-03 Markov E=    -404.6634171     t=   379840.3
Qu      96717 E=     -400.1789082340 steps=  433 RMS= 0.95528E-03 Markov E=    -404.6634171     t=   379841.6
Qu      96718 E=     -404.6528177991 steps=  716 RMS= 0.82912E-03 Markov E=    -404.6634171     t=   379843.9
Qu      96719 E=     -384.5969107826 steps=  827 RMS= 0.81916E-03 Markov E=    -404.6528178     t=   379846.8
Qu      96720 E=     -392.1645401979 steps=  754 RMS= 0.81572E-03 Markov E=    -404.6528178     t=   379849.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96721  did not converge
Qu      96721 E=     -390.8904256868 steps=  996 RMS= 0.40857E-01 Markov E=    -404.6528178     t=   379852.8
Qu      96722 E=     -404.6623232033 steps=  586 RMS= 0.98097E-03 Markov E=    -404.6528178     t=   379854.7
Qu      96723 E=     -393.5904872286 steps=  474 RMS= 0.86718E-03 Markov E=    -404.6623232     t=   379855.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96724  did not converge
Qu      96724 E=     -405.0951790124 steps=  984 RMS= 0.56746E-02 Markov E=    -404.6623232     t=   379859.6
Qu      96725 E=   147249.2153864383 steps= 4569 RMS= 0.62339E-03 Markov E=    -405.0951790     t=   379879.3
Qu      96726 E=     -384.1243759378 steps=  783 RMS= 0.82071E-03 Markov E=    -405.0951790     t=   379881.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96727  did not converge
Qu      96727 E=  1272221.9023010400 steps= 9920 RMS= 0.25721E-01 Markov E=    -405.0951790     t=   379925.2
Qu      96728 E=     -388.0156933621 steps=  780 RMS= 0.90429E-03 Markov E=    -405.0951790     t=   379927.7
Qu      96729 E=     -402.2279366709 steps=  717 RMS= 0.78173E-03 Markov E=    -405.0951790     t=   379930.1
Qu      96730 E=     -404.4079107508 steps= 1125 RMS= 0.77360E-03 Markov E=    -405.0951790     t=   379934.1
Qu      96731 E=     -404.6651225810 steps=  636 RMS= 0.93948E-03 Markov E=    -404.4079108     t=   379936.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96732  did not converge
Qu      96732 E=     -371.7813599658 steps=  995 RMS= 0.41002E-01 Markov E=    -404.6651226     t=   379939.7
Qu      96733 E=     -399.5276010936 steps=  524 RMS= 0.98984E-03 Markov E=    -404.6651226     t=   379941.2
Qu      96734 E=     -397.2200101863 steps=  849 RMS= 0.95284E-03 Markov E=    -404.6651226     t=   379944.0
Qu      96735 E=     -401.5200171592 steps=  872 RMS= 0.65754E-03 Markov E=    -404.6651226     t=   379947.1
Qu      96736 E=     -403.6311851758 steps=  999 RMS= 0.93595E-03 Markov E=    -404.6651226     t=   379950.7
Qu      96737 E=     -403.6311678654 steps=  484 RMS= 0.68913E-03 Markov E=    -403.6311852     t=   379952.1
Qu      96738 E=     -393.6611564820 steps=  886 RMS= 0.97418E-03 Markov E=    -403.6311679     t=   379955.3
Qu      96739 E=     -398.0896150210 steps=  460 RMS= 0.93438E-03 Markov E=    -403.6311679     t=   379956.6
Qu      96740 E=     -403.6311680588 steps=  482 RMS= 0.87499E-03 Markov E=    -403.6311679     t=   379958.0
Qu      96741 E=     -400.9277302684 steps= 1368 RMS= 0.91662E-03 Markov E=    -403.6311681     t=   379963.3
Qu      96742 E=     -398.5606805835 steps=  730 RMS= 0.79144E-03 Markov E=    -400.9277303     t=   379965.8
Qu      96743 E=     -392.6860761809 steps=  832 RMS= 0.55420E-03 Markov E=    -400.9277303     t=   379968.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96744  did not converge
Qu      96744 E=  1050704.5826371040 steps= 9069 RMS= 0.13436E-01 Markov E=    -400.9277303     t=   380009.6
Qu      96745 E=     -388.8267985318 steps=  980 RMS= 0.97123E-03 Markov E=    -400.9277303     t=   380012.9
Qu      96746 E=     -353.5346803957 steps=  666 RMS= 0.63562E-03 Markov E=    -400.9277303     t=   380015.1
WARNING - Quench   96747  did not converge
Qu      96747 E=  1455800.2823777170 steps=10000 RMS=  2.5361     Markov E=    -400.9277303     t=   380057.3
Qu      96748 E=     -400.3870629405 steps=  733 RMS= 0.87662E-03 Markov E=    -400.9277303     t=   380059.7
Qu      96749 E=     -402.4381292064 steps=  425 RMS= 0.96484E-03 Markov E=    -400.9277303     t=   380060.9
WARNING - Quench   96750  did not converge
Qu      96750 E=  1458376.6619335590 steps=10000 RMS= 0.28127E-01 Markov E=    -402.4381292     t=   380105.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96751  did not converge
Qu      96751 E=   602989.2079360108 steps= 8731 RMS= 0.10860E-01 Markov E=    -402.4381292     t=   380143.1
Qu      96752 E=     -402.4381724943 steps=  644 RMS= 0.57335E-03 Markov E=    -402.4381292     t=   380145.2
Qu      96753 E=     -388.8609574673 steps=  659 RMS= 0.99156E-03 Markov E=    -402.4381725     t=   380147.4
Qu      96754 E=     -400.1901672315 steps=  947 RMS= 0.86089E-03 Markov E=    -402.4381725     t=   380150.8
Qu      96755 E=     -402.4381190601 steps=  437 RMS= 0.94365E-03 Markov E=    -402.4381725     t=   380152.0
Qu      96756 E=     -370.9229329077 steps=  713 RMS= 0.96868E-03 Markov E=    -402.4381191     t=   380154.4
Qu      96757 E=     -402.4381461341 steps=  403 RMS= 0.97151E-03 Markov E=    -402.4381191     t=   380155.5
Qu      96758 E=     2790.0933195575 steps=  800 RMS= 0.94127E-03 Markov E=    -402.4381461     t=   380158.3
Qu      96759 E=     -390.5853271022 steps=  752 RMS= 0.88053E-03 Markov E=    -402.4381461     t=   380160.7
Qu      96760 E=     3298.5217136909 steps=  777 RMS= 0.72018E-03 Markov E=    -402.4381461     t=   380163.3
Qu      96761 E=     -402.4942329861 steps=  656 RMS= 0.87352E-03 Markov E=    -402.4381461     t=   380165.4
Qu      96762 E=     -389.9397048457 steps=  568 RMS= 0.94959E-03 Markov E=    -402.4942330     t=   380167.1
Qu      96763 E=     -377.0103810574 steps=  826 RMS= 0.89109E-03 Markov E=    -402.4942330     t=   380169.7
WARNING - Quench   96764  did not converge
Qu      96764 E=  1496446.8287069200 steps=10000 RMS=  3.3918     Markov E=    -402.4942330     t=   380213.7
Qu      96765 E=     -385.4463285367 steps=  846 RMS= 0.59860E-03 Markov E=    -402.4942330     t=   380216.6
Qu      96766 E=     2801.2180211955 steps=  643 RMS= 0.95059E-03 Markov E=    -402.4942330     t=   380218.8
Qu      96767 E=   149997.5533754248 steps= 4850 RMS= 0.75675E-03 Markov E=    -402.4942330     t=   380239.0
Qu      96768 E=     -377.4295225133 steps=  847 RMS= 0.82698E-03 Markov E=    -402.4942330     t=   380242.0
Qu      96769 E=     -398.7810846225 steps=  784 RMS= 0.77114E-03 Markov E=    -402.4942330     t=   380244.5
Qu      96770 E=     -397.9959178439 steps=  685 RMS= 0.82529E-03 Markov E=    -402.4942330     t=   380246.8
Qu      96771 E=     -401.1718380368 steps=  805 RMS= 0.97022E-03 Markov E=    -402.4942330     t=   380249.5
Qu      96772 E=     -403.3213696840 steps=  709 RMS= 0.70679E-03 Markov E=    -401.1718380     t=   380251.9
Qu      96773 E=     -395.3948111351 steps=  693 RMS= 0.93031E-03 Markov E=    -403.3213697     t=   380254.2
Qu      96774 E=     -403.3208119726 steps=  390 RMS= 0.88581E-03 Markov E=    -403.3213697     t=   380255.2
Qu      96775 E=     -389.7324597794 steps=  466 RMS= 0.96490E-03 Markov E=    -403.3208120     t=   380256.6
Qu      96776 E=     -403.5401973757 steps=  778 RMS= 0.84027E-03 Markov E=    -403.3208120     t=   380259.3
Qu      96777 E=     -403.6529943849 steps=  854 RMS= 0.69992E-03 Markov E=    -403.5401974     t=   380262.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96778  did not converge
Qu      96778 E=   406045.7144015974 steps= 9327 RMS= 0.65638E-02 Markov E=    -403.6529944     t=   380303.0
Qu      96779 E=     -399.1854997100 steps=  594 RMS= 0.93545E-03 Markov E=    -403.6529944     t=   380304.9
Qu      96780 E=     -392.9756280599 steps=  912 RMS= 0.86445E-03 Markov E=    -403.6529944     t=   380308.1
Qu      96781 E=     -400.6438547484 steps=  703 RMS= 0.99245E-03 Markov E=    -403.6529944     t=   380310.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96782  did not converge
Qu      96782 E=     2984.4033091617 steps=  991 RMS= 0.13245     Markov E=    -403.6529944     t=   380314.1
WARNING - Quench   96783  did not converge
Qu      96783 E=   402983.6251625952 steps=10000 RMS=  3.2181     Markov E=    -403.6529944     t=   380356.7
Qu      96784 E=     -403.6310978221 steps=  622 RMS= 0.94694E-03 Markov E=    -403.6529944     t=   380358.8
Qu      96785 E=     -403.2767132293 steps=  686 RMS= 0.89498E-03 Markov E=    -403.6529944     t=   380361.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96786  did not converge
Qu      96786 E=     -388.8160604908 steps=  997 RMS= 0.57489E-02 Markov E=    -403.2767132     t=   380364.8
Qu      96787 E=     -396.7540838835 steps=  698 RMS= 0.74267E-03 Markov E=    -403.2767132     t=   380367.2
Qu      96788 E=     -403.5425781849 steps=  862 RMS= 0.76573E-03 Markov E=    -403.2767132     t=   380370.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96789  did not converge
Qu      96789 E=     -386.4260332454 steps=  994 RMS= 0.28294E-02 Markov E=    -403.5425782     t=   380373.6
Qu      96790 E=     -403.5403292788 steps=  590 RMS= 0.98599E-03 Markov E=    -403.5425782     t=   380375.5
Qu      96791 E=     -396.2858604639 steps=  678 RMS= 0.98453E-03 Markov E=    -403.5403293     t=   380377.7
Qu      96792 E=     -397.0935244340 steps=  543 RMS= 0.90546E-03 Markov E=    -403.5403293     t=   380379.3
Qu      96793 E=     -402.9060896471 steps=  436 RMS= 0.78707E-03 Markov E=    -403.5403293     t=   380380.6
Qu      96794 E=     -398.9292533394 steps=  525 RMS= 0.75104E-03 Markov E=    -402.9060896     t=   380382.2
Qu      96795 E=     2081.8113926820 steps=  616 RMS= 0.87305E-03 Markov E=    -402.9060896     t=   380384.2
Qu      96796 E=   147297.6866378056 steps= 4479 RMS= 0.65723E-03 Markov E=    -402.9060896     t=   380403.4
Qu      96797 E=   147630.1470400592 steps= 6184 RMS= 0.72937E-03 Markov E=    -402.9060896     t=   380429.4
Qu      96798 E=     -399.1803171099 steps=  452 RMS= 0.98372E-03 Markov E=    -402.9060896     t=   380430.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96799  did not converge
Qu      96799 E=     -396.2702646638 steps=  990 RMS= 0.77790E-01 Markov E=    -402.9060896     t=   380434.2
Qu      96800 E=     -399.9029582085 steps=  582 RMS= 0.94884E-03 Markov E=    -402.9060896     t=   380436.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      96801 E=     -390.4919476924 steps=  755 RMS= 0.99003E-03 Markov E=    -402.9060896     t=   380438.8
Qu      96802 E=     -400.5502903592 steps=  894 RMS= 0.62645E-03 Markov E=    -402.9060896     t=   380442.0
Qu      96803 E=     -402.9060460315 steps=  659 RMS= 0.89911E-03 Markov E=    -402.9060896     t=   380444.2
Qu      96804 E=     -398.7182863340 steps=  783 RMS= 0.89663E-03 Markov E=    -402.9060460     t=   380447.0
Qu      96805 E=     -400.6753660908 steps=  457 RMS= 0.95480E-03 Markov E=    -402.9060460     t=   380448.3
Qu      96806 E=     -402.9060864123 steps=  453 RMS= 0.96138E-03 Markov E=    -402.9060460     t=   380449.6
Qu      96807 E=     -364.3268860104 steps=  852 RMS= 0.93843E-03 Markov E=    -402.9060864     t=   380452.6
Qu      96808 E=     -403.3208380576 steps=  540 RMS= 0.92780E-03 Markov E=    -402.9060864     t=   380454.3
Qu      96809 E=     -384.3467351083 steps=  506 RMS= 0.71967E-03 Markov E=    -403.3208381     t=   380455.8
Qu      96810 E=     -393.4315714848 steps=  657 RMS= 0.72570E-03 Markov E=    -403.3208381     t=   380457.8
Qu      96811 E=     -400.6440331369 steps=  569 RMS= 0.91929E-03 Markov E=    -403.3208381     t=   380459.6
Qu      96812 E=     -394.3022840916 steps=  474 RMS= 0.77898E-03 Markov E=    -403.3208381     t=   380461.0
Qu      96813 E=     -402.8241093596 steps=  508 RMS= 0.81537E-03 Markov E=    -403.3208381     t=   380462.5
Qu      96814 E=   418353.2793794886 steps= 9129 RMS= 0.73013E-03 Markov E=    -403.3208381     t=   380503.6
Qu      96815 E=     -398.5007945451 steps=  728 RMS= 0.82996E-03 Markov E=    -403.3208381     t=   380506.0
Qu      96816 E=     -396.4114887626 steps=  698 RMS= 0.94347E-03 Markov E=    -403.3208381     t=   380508.2
Qu      96817 E=     -400.6459209850 steps=  682 RMS= 0.73862E-03 Markov E=    -403.3208381     t=   380510.5
Qu      96818 E=     -399.4215411874 steps=  637 RMS= 0.98734E-03 Markov E=    -400.6459210     t=   380512.6
Qu      96819 E=     -399.4215107512 steps=  601 RMS= 0.99085E-03 Markov E=    -399.4215412     t=   380514.6
Qu      96820 E=     -395.6081978648 steps=  803 RMS= 0.52993E-03 Markov E=    -399.4215108     t=   380517.3
Qu      96821 E=     -391.4315470445 steps=  500 RMS= 0.88619E-03 Markov E=    -399.4215108     t=   380518.8
Qu      96822 E=     -394.5782828635 steps=  828 RMS= 0.68697E-03 Markov E=    -399.4215108     t=   380521.6
Qu      96823 E=     -399.4214573473 steps=  641 RMS= 0.98596E-03 Markov E=    -399.4215108     t=   380523.7
Qu      96824 E=     -389.1192217657 steps=  629 RMS= 0.97747E-03 Markov E=    -399.4214573     t=   380525.8
Qu      96825 E=     -392.6104973015 steps=  551 RMS= 0.83983E-03 Markov E=    -399.4214573     t=   380527.5
Qu      96826 E=     -390.8190166153 steps=  770 RMS= 0.84426E-03 Markov E=    -399.4214573     t=   380530.1
Qu      96827 E=     -394.7925573349 steps=  545 RMS= 0.87335E-03 Markov E=    -399.4214573     t=   380531.8
Qu      96828 E=     -390.7170277540 steps=  806 RMS= 0.74893E-03 Markov E=    -399.4214573     t=   380534.7
Qu      96829 E=     -398.4588198702 steps=  413 RMS= 0.76244E-03 Markov E=    -399.4214573     t=   380535.9
Qu      96830 E=     -394.0721044737 steps=  906 RMS= 0.92503E-03 Markov E=    -398.4588199     t=   380539.0
Qu      96831 E=     -389.5739845749 steps=  904 RMS= 0.80929E-03 Markov E=    -398.4588199     t=   380542.3
Qu      96832 E=     -398.3437783453 steps=  748 RMS= 0.90191E-03 Markov E=    -398.4588199     t=   380544.8
Qu      96833 E=     -394.6742283686 steps=  805 RMS= 0.97232E-03 Markov E=    -398.3437783     t=   380547.7
Qu      96834 E=     -399.2917773870 steps=  898 RMS= 0.82249E-03 Markov E=    -398.3437783     t=   380550.8
Qu      96835 E=     -399.2915561277 steps=  398 RMS= 0.92173E-03 Markov E=    -399.2917774     t=   380551.9
Qu      96836 E=     -386.3743435094 steps=  748 RMS= 0.79461E-03 Markov E=    -399.2915561     t=   380554.3
Qu      96837 E=     -385.3156442102 steps=  878 RMS= 0.72799E-03 Markov E=    -399.2915561     t=   380557.5
Qu      96838 E=     -388.3616162307 steps=  767 RMS= 0.98217E-03 Markov E=    -399.2915561     t=   380560.0
Qu      96839 E=     -388.9466797101 steps=  439 RMS= 0.92381E-03 Markov E=    -399.2915561     t=   380561.2
Qu      96840 E=     -398.9947623986 steps=  733 RMS= 0.91583E-03 Markov E=    -399.2915561     t=   380563.7
Qu      96841 E=     -395.5660497705 steps=  570 RMS= 0.81044E-03 Markov E=    -398.9947624     t=   380565.5
Qu      96842 E=     -387.2933839430 steps=  594 RMS= 0.91439E-03 Markov E=    -395.5660498     t=   380567.3
Qu      96843 E=     -395.5660027040 steps=  592 RMS= 0.90067E-03 Markov E=    -395.5660498     t=   380569.2
Qu      96844 E=     -395.5655655804 steps=  546 RMS= 0.90540E-03 Markov E=    -395.5660027     t=   380570.9
Qu      96845 E=     -390.7531611528 steps=  875 RMS= 0.64941E-03 Markov E=    -395.5655656     t=   380574.0
Qu      96846 E=     -380.5228369488 steps=  955 RMS= 0.85943E-03 Markov E=    -395.5655656     t=   380577.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96847  did not converge
Qu      96847 E=     2946.2272278649 steps=  997 RMS= 0.61793E-02 Markov E=    -395.5655656     t=   380580.9
Qu      96848 E=     -385.9185656163 steps=  842 RMS= 0.69513E-03 Markov E=    -395.5655656     t=   380583.9
Qu      96849 E=     -392.9562933669 steps=  925 RMS= 0.69470E-03 Markov E=    -395.5655656     t=   380587.2
Qu      96850 E=     -395.5668802685 steps=  633 RMS= 0.89951E-03 Markov E=    -395.5655656     t=   380589.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      96851 E=     -392.6476074370 steps=  538 RMS= 0.98431E-03 Markov E=    -395.5668803     t=   380590.9
Qu      96852 E=     -374.3939674853 steps=  849 RMS= 0.93464E-03 Markov E=    -395.5668803     t=   380593.9
Qu      96853 E=     -397.5940842725 steps=  613 RMS= 0.80949E-03 Markov E=    -395.5668803     t=   380595.8
Qu      96854 E=     -388.1155114935 steps=  621 RMS= 0.88545E-03 Markov E=    -397.5940843     t=   380597.8
Qu      96855 E=     -389.3434929736 steps=  494 RMS= 0.96693E-03 Markov E=    -397.5940843     t=   380599.3
Qu      96856 E=     -397.4170591537 steps=  593 RMS= 0.83406E-03 Markov E=    -397.5940843     t=   380601.2
Qu      96857 E=     -377.5221649294 steps=  632 RMS= 0.95738E-03 Markov E=    -397.4170592     t=   380603.2
Qu      96858 E=     -397.4169441261 steps=  600 RMS= 0.98534E-03 Markov E=    -397.4170592     t=   380605.1
Qu      96859 E=     -386.0752969255 steps=  711 RMS= 0.92005E-03 Markov E=    -397.4169441     t=   380607.4
WARNING - Quench   96860  did not converge
Qu      96860 E=   414324.4887181945 steps=10000 RMS= 0.16420     Markov E=    -397.4169441     t=   380651.3
Qu      96861 E=     -390.5520754963 steps=  850 RMS= 0.80201E-03 Markov E=    -397.4169441     t=   380654.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96862  did not converge
Qu      96862 E=     -383.2445496973 steps=  990 RMS= 0.36939E-01 Markov E=    -397.4169441     t=   380657.6
Qu      96863 E=     -397.2440770958 steps=  621 RMS= 0.93873E-03 Markov E=    -397.4169441     t=   380659.6
Qu      96864 E=     -395.2175384800 steps=  590 RMS= 0.87883E-03 Markov E=    -397.2440771     t=   380661.5
Qu      96865 E=     -386.7835302184 steps=  703 RMS= 0.95440E-03 Markov E=    -397.2440771     t=   380663.8
Qu      96866 E=     -385.8526350929 steps=  858 RMS= 0.83772E-03 Markov E=    -397.2440771     t=   380666.7
Qu      96867 E=     -382.9412987847 steps=  932 RMS= 0.93360E-03 Markov E=    -397.2440771     t=   380670.0
Qu      96868 E=   146702.2978244114 steps= 5372 RMS= 0.69773E-03 Markov E=    -397.2440771     t=   380693.6
Qu      96869 E=     -386.8088715159 steps=  772 RMS= 0.97932E-03 Markov E=    -397.2440771     t=   380696.2
Qu      96870 E=     -394.5364770734 steps=  962 RMS= 0.90190E-03 Markov E=    -397.2440771     t=   380699.6
Qu      96871 E=     -387.8028568376 steps=  857 RMS= 0.86995E-03 Markov E=    -397.2440771     t=   380702.6
Qu      96872 E=     -396.9286010345 steps=  858 RMS= 0.98467E-03 Markov E=    -397.2440771     t=   380705.6
Qu      96873 E=     -396.9092228795 steps=  456 RMS= 0.88362E-03 Markov E=    -396.9286010     t=   380706.9
Qu      96874 E=     -397.6198188123 steps=  715 RMS= 0.88897E-03 Markov E=    -396.9092229     t=   380709.3
Qu      96875 E=     -397.6197272232 steps=  424 RMS= 0.98088E-03 Markov E=    -397.6198188     t=   380710.5
Qu      96876 E=     -389.1810429955 steps=  754 RMS= 0.86717E-03 Markov E=    -397.6197272     t=   380712.9
Qu      96877 E=     -392.0374451103 steps=  712 RMS= 0.96653E-03 Markov E=    -397.6197272     t=   380715.3
Qu      96878 E=     -387.8504909824 steps=  906 RMS= 0.80954E-03 Markov E=    -397.6197272     t=   380718.5
Qu      96879 E=     -397.6198069643 steps=  439 RMS= 0.88807E-03 Markov E=    -397.6197272     t=   380719.7
Qu      96880 E=     -397.6197370415 steps=  522 RMS= 0.87301E-03 Markov E=    -397.6198070     t=   380721.3
Qu      96881 E=     -396.7906548138 steps=  869 RMS= 0.96473E-03 Markov E=    -397.6197370     t=   380724.3
Qu      96882 E=     -384.2022377368 steps=  886 RMS= 0.97433E-03 Markov E=    -396.7906548     t=   380727.2
Qu      96883 E=     -393.8126569358 steps=  665 RMS= 0.94043E-03 Markov E=    -396.7906548     t=   380729.3
Qu      96884 E=     -393.2320740825 steps=  607 RMS= 0.99824E-03 Markov E=    -396.7906548     t=   380731.3
Qu      96885 E=     -388.8210592799 steps=  754 RMS= 0.90417E-03 Markov E=    -396.7906548     t=   380733.7
Qu      96886 E=     -396.7229658319 steps=  979 RMS= 0.66478E-03 Markov E=    -396.7906548     t=   380737.3
Qu      96887 E=     -389.0658192498 steps=  460 RMS= 0.98748E-03 Markov E=    -396.7906548     t=   380738.6
Qu      96888 E=     -396.8849228300 steps=  725 RMS= 0.96105E-03 Markov E=    -396.7906548     t=   380741.1
Qu      96889 E=     -393.4254550953 steps=  817 RMS= 0.88931E-03 Markov E=    -396.8849228     t=   380743.9
Qu      96890 E=     -395.9716338092 steps=  788 RMS= 0.96531E-03 Markov E=    -396.8849228     t=   380746.5
Qu      96891 E=     -390.2967184436 steps=  780 RMS= 0.96075E-03 Markov E=    -396.8849228     t=   380749.2
Qu      96892 E=     -392.5632696983 steps=  449 RMS= 0.79236E-03 Markov E=    -396.8849228     t=   380750.5
Qu      96893 E=     2969.1417570147 steps=  597 RMS= 0.94110E-03 Markov E=    -396.8849228     t=   380752.4
Qu      96894 E=     -397.5982200845 steps=  595 RMS= 0.93728E-03 Markov E=    -396.8849228     t=   380754.3
Qu      96895 E=     -395.8460997052 steps= 1022 RMS= 0.88468E-03 Markov E=    -397.5982201     t=   380758.1
Qu      96896 E=     1584.2732064375 steps=  923 RMS= 0.96069E-03 Markov E=    -397.5982201     t=   380761.4
Qu      96897 E=     -396.8987728161 steps=  501 RMS= 0.68536E-03 Markov E=    -397.5982201     t=   380762.9
Qu      96898 E=     -396.8987524036 steps=  588 RMS= 0.99295E-03 Markov E=    -396.8987728     t=   380764.8
Qu      96899 E=     -387.2317353480 steps= 1308 RMS= 0.88379E-03 Markov E=    -396.8987524     t=   380769.4
WARNING - Quench   96900  did not converge
Qu      96900 E=   939738.0811807121 steps=10000 RMS=  8.7019     Markov E=    -396.8987524     t=   380811.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      96901 E=     -397.0208874176 steps=  735 RMS= 0.79855E-03 Markov E=    -396.8987524     t=   380813.6
Qu      96902 E=     2095.3080683534 steps=  741 RMS= 0.64013E-03 Markov E=    -397.0208874     t=   380816.1
Qu      96903 E=     -396.5590893459 steps=  525 RMS= 0.89819E-03 Markov E=    -397.0208874     t=   380817.7
Qu      96904 E=     -392.0410752204 steps=  897 RMS= 0.79768E-03 Markov E=    -396.5590893     t=   380820.8
Qu      96905 E=     -389.6028141742 steps=  793 RMS= 0.92416E-03 Markov E=    -396.5590893     t=   380823.5
Qu      96906 E=     -388.8289960642 steps= 1014 RMS= 0.76206E-03 Markov E=    -396.5590893     t=   380827.3
Qu      96907 E=     -383.0892206669 steps=  913 RMS= 0.90316E-03 Markov E=    -396.5590893     t=   380830.5
Qu      96908 E=     -390.2279921170 steps=  444 RMS= 0.71621E-03 Markov E=    -396.5590893     t=   380831.7
Qu      96909 E=     -396.5590658655 steps=  611 RMS= 0.87751E-03 Markov E=    -396.5590893     t=   380833.6
Qu      96910 E=     -381.6763486537 steps=  723 RMS= 0.68858E-03 Markov E=    -396.5590659     t=   380836.2
Qu      96911 E=     -394.9733691374 steps=  719 RMS= 0.97676E-03 Markov E=    -396.5590659     t=   380838.6
Qu      96912 E=     -397.1080252687 steps=  886 RMS= 0.96713E-03 Markov E=    -396.5590659     t=   380841.7
Qu      96913 E=     -391.9347876210 steps=  865 RMS= 0.48803E-03 Markov E=    -397.1080253     t=   380844.7
Qu      96914 E=     -391.3191663547 steps=  679 RMS= 0.76430E-03 Markov E=    -397.1080253     t=   380846.9
Qu      96915 E=     -388.5308889476 steps=  558 RMS= 0.97634E-03 Markov E=    -397.1080253     t=   380848.5
WARNING - Quench   96916  did not converge
Qu      96916 E=   405330.8847808565 steps=10000 RMS= 0.64713     Markov E=    -397.1080253     t=   380891.8
Qu      96917 E=     -386.6201211453 steps=  817 RMS= 0.87544E-03 Markov E=    -397.1080253     t=   380894.5
Qu      96918 E=     -397.1203062659 steps=  720 RMS= 0.86003E-03 Markov E=    -397.1080253     t=   380896.9
Qu      96919 E=     -397.0202711949 steps=  597 RMS= 0.91365E-03 Markov E=    -397.1203063     t=   380898.8
WARNING - Quench   96920  did not converge
Qu      96920 E=   973110.6179433661 steps=10000 RMS= 0.52130     Markov E=    -397.0202712     t=   380941.5
Qu      96921 E=     -391.1304458801 steps=  716 RMS= 0.73945E-03 Markov E=    -397.0202712     t=   380943.8
Qu      96922 E=     2966.2540384625 steps=  722 RMS= 0.92040E-03 Markov E=    -397.0202712     t=   380946.2
Qu      96923 E=     -396.5147987856 steps=  760 RMS= 0.72466E-03 Markov E=    -397.0202712     t=   380948.7
Qu      96924 E=     -397.1844853796 steps=  706 RMS= 0.93543E-03 Markov E=    -396.5147988     t=   380951.1
Qu      96925 E=     -397.1126948632 steps=  630 RMS= 0.70868E-03 Markov E=    -397.1844854     t=   380953.1
Qu      96926 E=     -398.5282710436 steps=  793 RMS= 0.80805E-03 Markov E=    -397.1126949     t=   380955.9
Qu      96927 E=     -383.9937333535 steps=  700 RMS= 0.89566E-03 Markov E=    -398.5282710     t=   380958.0
Qu      96928 E=     -392.1987305158 steps=  772 RMS= 0.98847E-03 Markov E=    -398.5282710     t=   380960.7
Qu      96929 E=     -400.8186237170 steps=  538 RMS= 0.82500E-03 Markov E=    -398.5282710     t=   380962.4
WARNING - Quench   96930  did not converge
Qu      96930 E=  1341154.1650492640 steps=10000 RMS= 0.98077     Markov E=    -400.8186237     t=   381006.9
Qu      96931 E=     -400.8186453064 steps=  880 RMS= 0.99879E-03 Markov E=    -400.8186237     t=   381010.1
Qu      96932 E=     -399.4934908539 steps=  848 RMS= 0.88445E-03 Markov E=    -400.8186453     t=   381013.0
Qu      96933 E=     -388.9626068748 steps=  631 RMS= 0.95548E-03 Markov E=    -399.4934909     t=   381015.0
Qu      96934 E=     -382.6931281840 steps=  692 RMS= 0.85820E-03 Markov E=    -399.4934909     t=   381017.2
Qu      96935 E=     -398.8527144298 steps=  514 RMS= 0.92074E-03 Markov E=    -399.4934909     t=   381018.7
Qu      96936 E=     -391.7752285827 steps=  830 RMS= 0.95420E-03 Markov E=    -399.4934909     t=   381021.4
Qu      96937 E=     -397.2291670368 steps=  825 RMS= 0.60603E-03 Markov E=    -399.4934909     t=   381024.3
Qu      96938 E=     -392.4345961839 steps=  720 RMS= 0.77196E-03 Markov E=    -399.4934909     t=   381026.7
Qu      96939 E=     -396.1499535876 steps=  601 RMS= 0.79910E-03 Markov E=    -399.4934909     t=   381028.5
Qu      96940 E=     3313.3787548890 steps=  825 RMS= 0.76534E-03 Markov E=    -399.4934909     t=   381031.4
Qu      96941 E=     -399.7584332429 steps=  724 RMS= 0.58728E-03 Markov E=    -399.4934909     t=   381033.8
Qu      96942 E=     -396.6196809881 steps=  615 RMS= 0.91638E-03 Markov E=    -399.7584332     t=   381035.9
Qu      96943 E=     -386.5318857308 steps=  600 RMS= 0.96575E-03 Markov E=    -399.7584332     t=   381037.8
Qu      96944 E=     -399.7583469708 steps=  554 RMS= 0.95876E-03 Markov E=    -399.7584332     t=   381039.5
Qu      96945 E=     -391.0801807192 steps=  839 RMS= 0.80755E-03 Markov E=    -399.7583470     t=   381042.2
Qu      96946 E=     -382.4059779637 steps=  780 RMS= 0.81897E-03 Markov E=    -399.7583470     t=   381045.0
Qu      96947 E=     -399.8068230278 steps=  818 RMS= 0.89835E-03 Markov E=    -399.7583470     t=   381047.9
Qu      96948 E=     -396.2076948514 steps=  524 RMS= 0.91808E-03 Markov E=    -399.8068230     t=   381049.4
Qu      96949 E=     -398.2373605182 steps=  784 RMS= 0.95577E-03 Markov E=    -399.8068230     t=   381052.1
Qu      96950 E=     -384.5443040607 steps= 1096 RMS= 0.86997E-03 Markov E=    -398.2373605     t=   381056.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      96951 E=     3277.5897755401 steps=  650 RMS= 0.98337E-03 Markov E=    -398.2373605     t=   381058.4
Qu      96952 E=     -388.6617262853 steps=  980 RMS= 0.78580E-03 Markov E=    -398.2373605     t=   381061.8
Qu      96953 E=     -387.9248018671 steps=  672 RMS= 0.79994E-03 Markov E=    -398.2373605     t=   381064.0
Qu      96954 E=     -393.1867286014 steps=  597 RMS= 0.86837E-03 Markov E=    -398.2373605     t=   381065.9
Qu      96955 E=     -394.1306191907 steps=  430 RMS= 0.92045E-03 Markov E=    -393.1867286     t=   381067.1
Qu      96956 E=     -393.8387710242 steps=  891 RMS= 0.74248E-03 Markov E=    -394.1306192     t=   381070.3
Qu      96957 E=     -379.4366689716 steps=  843 RMS= 0.67684E-03 Markov E=    -393.8387710     t=   381073.0
Qu      96958 E=     -387.3630263745 steps=  718 RMS= 0.83916E-03 Markov E=    -393.8387710     t=   381075.3
Qu      96959 E=     -396.9967023962 steps=  676 RMS= 0.76733E-03 Markov E=    -393.8387710     t=   381077.6
Qu      96960 E=     -379.4327442543 steps=  796 RMS= 0.71302E-03 Markov E=    -396.9967024     t=   381080.4
Qu      96961 E=     -387.5030068005 steps=  602 RMS= 0.70288E-03 Markov E=    -396.9967024     t=   381082.4
Qu      96962 E=     -401.9374262523 steps=  712 RMS= 0.53857E-03 Markov E=    -396.9967024     t=   381084.8
Qu      96963 E=     -401.9374255613 steps=  585 RMS= 0.95436E-03 Markov E=    -401.9374263     t=   381086.6
Qu      96964 E=     -386.9480611356 steps=  768 RMS= 0.82323E-03 Markov E=    -401.9374256     t=   381089.2
Qu      96965 E=   149988.8362405134 steps= 4473 RMS= 0.47933E-03 Markov E=    -401.9374256     t=   381108.0
Qu      96966 E=     -399.0085901040 steps=  803 RMS= 0.88024E-03 Markov E=    -401.9374256     t=   381110.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96967  did not converge
Qu      96967 E=     -380.0852662082 steps=  983 RMS= 0.41794E-01 Markov E=    -399.0085901     t=   381114.1
Qu      96968 E=     -399.0187650244 steps=  905 RMS= 0.88786E-03 Markov E=    -399.0085901     t=   381117.4
Qu      96969 E=     -398.5758980511 steps=  843 RMS= 0.76392E-03 Markov E=    -399.0187650     t=   381120.3
Qu      96970 E=     -398.5948712216 steps=  774 RMS= 0.91124E-03 Markov E=    -398.5758981     t=   381122.9
Qu      96971 E=     2986.6721362635 steps=  825 RMS= 0.93787E-03 Markov E=    -398.5948712     t=   381125.7
Qu      96972 E=     -398.6467917049 steps=  852 RMS= 0.98067E-03 Markov E=    -398.5948712     t=   381128.6
Qu      96973 E=     -401.3603262999 steps=  816 RMS= 0.63847E-03 Markov E=    -398.6467917     t=   381131.4
Qu      96974 E=     -399.3574630582 steps=  864 RMS= 0.91324E-03 Markov E=    -401.3603263     t=   381134.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96975  did not converge
Qu      96975 E=     -393.2402597079 steps=  996 RMS=  423.81     Markov E=    -399.3574631     t=   381137.9
Qu      96976 E=     -398.9376079671 steps=  946 RMS= 0.77794E-03 Markov E=    -399.3574631     t=   381141.3
Qu      96977 E=     -399.3257316166 steps=  644 RMS= 0.99659E-03 Markov E=    -398.9376080     t=   381143.4
Qu      96978 E=     -399.3369167437 steps=  393 RMS= 0.68666E-03 Markov E=    -399.3257316     t=   381144.4
Qu      96979 E=     -399.9012259897 steps=  935 RMS= 0.92653E-03 Markov E=    -399.3369167     t=   381147.7
Qu      96980 E=     -383.3951319651 steps=  846 RMS= 0.92722E-03 Markov E=    -399.9012260     t=   381150.6
Qu      96981 E=     3278.7460667219 steps=  930 RMS= 0.81416E-03 Markov E=    -399.9012260     t=   381153.9
Qu      96982 E=     -395.3162823204 steps=  520 RMS= 0.90204E-03 Markov E=    -399.9012260     t=   381155.4
Qu      96983 E=     -391.4298217796 steps=  433 RMS= 0.88479E-03 Markov E=    -399.9012260     t=   381156.6
Qu      96984 E=     3318.4871676202 steps=  728 RMS= 0.98399E-03 Markov E=    -399.9012260     t=   381159.0
Qu      96985 E=     -389.1448869037 steps=  797 RMS= 0.52751E-03 Markov E=    -399.9012260     t=   381161.7
Qu      96986 E=     -391.4379078682 steps=  417 RMS= 0.98877E-03 Markov E=    -399.9012260     t=   381162.9
Qu      96987 E=     -399.5664913813 steps=  687 RMS= 0.59874E-03 Markov E=    -399.9012260     t=   381165.1
Qu      96988 E=     -384.8140307486 steps=  891 RMS= 0.90077E-03 Markov E=    -399.5664914     t=   381168.2
Qu      96989 E=     -399.3413813898 steps=  587 RMS= 0.96178E-03 Markov E=    -399.5664914     t=   381170.0
Qu      96990 E=     -391.6013002756 steps=  708 RMS= 0.84755E-03 Markov E=    -399.3413814     t=   381172.4
Qu      96991 E=     -395.3158436756 steps=  601 RMS= 0.72017E-03 Markov E=    -399.3413814     t=   381174.2
Qu      96992 E=     -399.7256360466 steps=  677 RMS= 0.92486E-03 Markov E=    -399.3413814     t=   381176.5
Qu      96993 E=     -392.9986030508 steps=  722 RMS= 0.94533E-03 Markov E=    -399.7256360     t=   381178.8
Qu      96994 E=     -392.7937226000 steps=  756 RMS= 0.84029E-03 Markov E=    -399.7256360     t=   381181.3
Qu      96995 E=     -391.9231544108 steps=  738 RMS= 0.88068E-03 Markov E=    -399.7256360     t=   381183.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   96996  did not converge
Qu      96996 E= 16625689.3012909800 steps= 4082 RMS=  1.0249     Markov E=    -399.7256360     t=   381201.3
Qu      96997 E=     -398.6417979775 steps=  399 RMS= 0.96404E-03 Markov E=    -399.7256360     t=   381202.4
Qu      96998 E=     -392.0807810183 steps=  970 RMS= 0.72766E-03 Markov E=    -399.7256360     t=   381205.8
Qu      96999 E=     -396.0349322038 steps=  915 RMS= 0.67937E-03 Markov E=    -399.7256360     t=   381209.0
Qu      97000 E=     -383.2734046959 steps=  955 RMS= 0.66737E-03 Markov E=    -399.7256360     t=   381212.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
WARNING - Quench   97001  did not converge
Qu      97001 E=   419038.3625440885 steps=10000 RMS= 0.11882E-01 Markov E=    -399.7256360     t=   381254.5
Qu      97002 E=     -394.9963755017 steps=  774 RMS= 0.87036E-03 Markov E=    -399.7256360     t=   381257.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97003  did not converge
Qu      97003 E=     -391.3151592481 steps=  997 RMS= 0.15635E-01 Markov E=    -399.7256360     t=   381260.7
Qu      97004 E=     -398.6417719804 steps=  501 RMS= 0.82742E-03 Markov E=    -399.7256360     t=   381262.2
Qu      97005 E=     -397.6366607534 steps=  929 RMS= 0.85310E-03 Markov E=    -399.7256360     t=   381265.4
Qu      97006 E=     -399.7256658064 steps=  606 RMS= 0.60138E-03 Markov E=    -399.7256360     t=   381267.3
Qu      97007 E=     -383.3465064714 steps=  788 RMS= 0.97010E-03 Markov E=    -399.7256658     t=   381269.9
Qu      97008 E=     -399.2967753557 steps=  780 RMS= 0.80272E-03 Markov E=    -399.7256658     t=   381272.6
Qu      97009 E=     -397.4355294007 steps=  936 RMS= 0.92067E-03 Markov E=    -399.2967754     t=   381275.8
Qu      97010 E=     -392.1492741313 steps=  629 RMS= 0.99813E-03 Markov E=    -399.2967754     t=   381277.8
Qu      97011 E=     -391.3321879461 steps=  823 RMS= 0.72114E-03 Markov E=    -399.2967754     t=   381280.7
Qu      97012 E=     3292.5603136676 steps=  711 RMS= 0.95774E-03 Markov E=    -399.2967754     t=   381283.0
Qu      97013 E=     -388.2638699713 steps=  840 RMS= 0.99640E-03 Markov E=    -399.2967754     t=   381285.8
Qu      97014 E=     -400.0500886204 steps=  978 RMS= 0.59911E-03 Markov E=    -399.2967754     t=   381289.2
Qu      97015 E=     -397.0717402698 steps=  679 RMS= 0.92040E-03 Markov E=    -400.0500886     t=   381291.4
Qu      97016 E=     -383.3067975224 steps=  923 RMS= 0.89851E-03 Markov E=    -400.0500886     t=   381294.5
Qu      97017 E=     -399.5874558459 steps=  807 RMS= 0.84618E-03 Markov E=    -400.0500886     t=   381297.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97018  did not converge
Qu      97018 E=   429772.5150356395 steps= 9400 RMS= 0.36302E-02 Markov E=    -399.5874558     t=   381336.8
Qu      97019 E=     -394.2866234856 steps=  807 RMS= 0.77822E-03 Markov E=    -399.5874558     t=   381339.5
Qu      97020 E=     -395.1009017146 steps=  564 RMS= 0.99101E-03 Markov E=    -399.5874558     t=   381341.2
Qu      97021 E=     -388.8072503819 steps=  960 RMS= 0.83668E-03 Markov E=    -399.5874558     t=   381344.6
Qu      97022 E=     -397.0583570633 steps=  670 RMS= 0.83234E-03 Markov E=    -399.5874558     t=   381346.8
Qu      97023 E=     -398.9168238499 steps=  405 RMS= 0.79843E-03 Markov E=    -399.5874558     t=   381347.9
Qu      97024 E=     -378.8851501892 steps=  613 RMS= 0.98837E-03 Markov E=    -398.9168238     t=   381349.8
Qu      97025 E=     -393.6290375485 steps=  521 RMS= 0.91860E-03 Markov E=    -398.9168238     t=   381351.4
Qu      97026 E=     -380.0598283240 steps=  942 RMS= 0.57862E-03 Markov E=    -398.9168238     t=   381354.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97027  did not converge
Qu      97027 E=     -398.8361102610 steps=  995 RMS= 0.57913E-01 Markov E=    -398.9168238     t=   381358.2
Qu      97028 E=     -398.5957105395 steps=  420 RMS= 0.84422E-03 Markov E=    -398.8361103     t=   381359.3
Qu      97029 E=     -397.8374931668 steps=  734 RMS= 0.84412E-03 Markov E=    -398.5957105     t=   381361.8
Qu      97030 E=     -386.2894229697 steps=  781 RMS= 0.79886E-03 Markov E=    -397.8374932     t=   381364.4
Qu      97031 E=     -391.5558679832 steps=  713 RMS= 0.93419E-03 Markov E=    -397.8374932     t=   381366.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97032  did not converge
Qu      97032 E=     -381.9347946568 steps=  983 RMS= 0.40737     Markov E=    -397.8374932     t=   381370.0
Qu      97033 E=     -386.4660268143 steps=  906 RMS= 0.96369E-03 Markov E=    -397.8374932     t=   381373.2
Qu      97034 E=     -384.2369627851 steps=  875 RMS= 0.80806E-03 Markov E=    -397.8374932     t=   381376.1
Qu      97035 E=     -394.0589566127 steps=  599 RMS= 0.95575E-03 Markov E=    -397.8374932     t=   381378.1
Qu      97036 E=     -389.2851245956 steps=  721 RMS= 0.53319E-03 Markov E=    -397.8374932     t=   381380.5
Qu      97037 E=     -387.7456677005 steps=  902 RMS= 0.65810E-03 Markov E=    -397.8374932     t=   381383.7
Qu      97038 E=     -389.8562596055 steps=  598 RMS= 0.67518E-03 Markov E=    -397.8374932     t=   381385.6
Qu      97039 E=     -390.2820046452 steps=  810 RMS= 0.99589E-03 Markov E=    -397.8374932     t=   381388.4
Qu      97040 E=     -381.8023544139 steps= 1100 RMS= 0.90401E-03 Markov E=    -397.8374932     t=   381392.5
Qu      97041 E=     -394.4670314496 steps=  775 RMS= 0.98695E-03 Markov E=    -397.8374932     t=   381395.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97042  did not converge
Qu      97042 E=   429917.3803174485 steps= 7503 RMS= 0.52477E-02 Markov E=    -397.8374932     t=   381426.4
Qu      97043 E=     -388.5850844522 steps=  977 RMS= 0.98485E-03 Markov E=    -397.8374932     t=   381429.8
WARNING - Quench   97044  did not converge
Qu      97044 E=   969209.8357313151 steps=10000 RMS= 0.99638     Markov E=    -397.8374932     t=   381472.8
Qu      97045 E=     -384.0922048453 steps=  809 RMS= 0.31850E-03 Markov E=    -397.8374932     t=   381475.5
Qu      97046 E=     -393.1845519406 steps=  596 RMS= 0.98988E-03 Markov E=    -397.8374932     t=   381477.4
Qu      97047 E=     -398.5096962314 steps=  411 RMS= 0.85520E-03 Markov E=    -397.8374932     t=   381478.5
Qu      97048 E=     -392.7558870953 steps=  657 RMS= 0.87301E-03 Markov E=    -398.5096962     t=   381480.7
Qu      97049 E=     -382.1341558650 steps=  818 RMS= 0.99438E-03 Markov E=    -398.5096962     t=   381483.5
Qu      97050 E=     -385.1877151941 steps=  867 RMS= 0.83768E-03 Markov E=    -398.5096962     t=   381486.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97051  did not converge
Qu      97051 E=     -399.1077410541 steps=  994 RMS= 0.71509E-01 Markov E=    -398.5096962     t=   381489.9
Qu      97052 E=     -399.0376205963 steps=  485 RMS= 0.89408E-03 Markov E=    -399.1077411     t=   381491.3
Qu      97053 E=     -398.5260902082 steps=  703 RMS= 0.83703E-03 Markov E=    -399.0376206     t=   381493.6
Qu      97054 E=     -398.5260710604 steps=  557 RMS= 0.77430E-03 Markov E=    -398.5260902     t=   381495.3
Qu      97055 E=     -390.1874407320 steps=  675 RMS= 0.95975E-03 Markov E=    -398.5260711     t=   381497.5
Qu      97056 E=     -388.7226217365 steps=  543 RMS= 0.76053E-03 Markov E=    -398.5260711     t=   381499.1
Qu      97057 E=     -396.2168586906 steps=  423 RMS= 0.75359E-03 Markov E=    -398.5260711     t=   381500.3
Qu      97058 E=     -398.7976733422 steps=  806 RMS= 0.91818E-03 Markov E=    -398.5260711     t=   381502.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97059  did not converge
Qu      97059 E=   419038.7347407613 steps= 9000 RMS= 0.13155E-01 Markov E=    -398.7976733     t=   381541.5
Qu      97060 E=     -397.8375535568 steps=  585 RMS= 0.92844E-03 Markov E=    -398.7976733     t=   381543.3
Qu      97061 E=     -398.7941980668 steps=  679 RMS= 0.92397E-03 Markov E=    -398.7976733     t=   381545.5
Qu      97062 E=     -395.9797855289 steps=  849 RMS= 0.83268E-03 Markov E=    -398.7941981     t=   381548.4
Qu      97063 E=     -389.5679514959 steps=  916 RMS= 0.66696E-03 Markov E=    -398.7941981     t=   381551.6
Qu      97064 E=     -388.8143767777 steps=  550 RMS= 0.93775E-03 Markov E=    -398.7941981     t=   381553.3
Qu      97065 E=     -395.8527592909 steps=  832 RMS= 0.86164E-03 Markov E=    -398.7941981     t=   381556.1
Qu      97066 E=     -398.5910047984 steps=  916 RMS= 0.93489E-03 Markov E=    -398.7941981     t=   381559.3
Qu      97067 E=     -383.0227199213 steps=  699 RMS= 0.84118E-03 Markov E=    -398.7941981     t=   381561.7
Qu      97068 E=     -389.5465387292 steps=  546 RMS= 0.99133E-03 Markov E=    -398.7941981     t=   381563.3
Qu      97069 E=     -401.7889762417 steps=  385 RMS= 0.95062E-03 Markov E=    -398.7941981     t=   381564.3
Qu      97070 E=     -401.7889544020 steps=  509 RMS= 0.94676E-03 Markov E=    -401.7889762     t=   381565.8
WARNING - Quench   97071  did not converge
Qu      97071 E=  1070601.8881625480 steps=10000 RMS= 0.13628     Markov E=    -401.7889544     t=   381610.9
Qu      97072 E=     -394.0733466247 steps= 1014 RMS= 0.81745E-03 Markov E=    -401.7889544     t=   381614.5
Qu      97073 E=     -396.2884379198 steps=  953 RMS= 0.92191E-03 Markov E=    -401.7889544     t=   381618.0
Qu      97074 E=     -399.9043822354 steps=  528 RMS= 0.92176E-03 Markov E=    -401.7889544     t=   381619.6
Qu      97075 E=     2100.9085859117 steps=  827 RMS= 0.98436E-03 Markov E=    -399.9043822     t=   381622.5
Qu      97076 E=     1937.8637247786 steps=  915 RMS= 0.98662E-03 Markov E=    -399.9043822     t=   381625.8
WARNING - Quench   97077  did not converge
Qu      97077 E=  1070597.6198743240 steps=10000 RMS=  6.6036     Markov E=    -399.9043822     t=   381666.8
Qu      97078 E=     -394.2732681927 steps= 1171 RMS= 0.96895E-03 Markov E=    -399.9043822     t=   381671.1
Qu      97079 E=     -393.5550246350 steps=  582 RMS= 0.78351E-03 Markov E=    -399.9043822     t=   381672.9
Qu      97080 E=     -392.2517788949 steps=  661 RMS= 0.92527E-03 Markov E=    -399.9043822     t=   381675.1
Qu      97081 E=     -393.9221034831 steps=  528 RMS= 0.91956E-03 Markov E=    -399.9043822     t=   381676.7
Qu      97082 E=     -394.1405048751 steps=  836 RMS= 0.59367E-03 Markov E=    -399.9043822     t=   381679.5
Qu      97083 E=     -401.1944312481 steps=  481 RMS= 0.96373E-03 Markov E=    -399.9043822     t=   381680.9
Qu      97084 E=     -388.1624183822 steps=  711 RMS= 0.98163E-03 Markov E=    -401.1944312     t=   381683.4
Qu      97085 E=     2069.0886721580 steps=  751 RMS= 0.93511E-03 Markov E=    -401.1944312     t=   381686.0
Qu      97086 E=     -385.0094542979 steps=  717 RMS= 0.99067E-03 Markov E=    -401.1944312     t=   381688.4
WARNING - Quench   97087  did not converge
Qu      97087 E=   969433.5785886390 steps=10000 RMS=  3.1511     Markov E=    -401.1944312     t=   381730.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97088  did not converge
Qu      97088 E=     -392.4244536700 steps=  993 RMS= 0.97446E-01 Markov E=    -401.1944312     t=   381734.4
Qu      97089 E=     -391.7211711162 steps=  644 RMS= 0.83506E-03 Markov E=    -401.1944312     t=   381736.4
Qu      97090 E=     -401.2184007064 steps=  567 RMS= 0.97957E-03 Markov E=    -401.1944312     t=   381738.2
Qu      97091 E=     -392.5721083079 steps=  809 RMS= 0.65559E-03 Markov E=    -401.2184007     t=   381740.8
Qu      97092 E=     4033.5337369890 steps= 1496 RMS= 0.92440E-03 Markov E=    -401.2184007     t=   381746.3
Qu      97093 E=     -384.9652191642 steps=  812 RMS= 0.88289E-03 Markov E=    -401.2184007     t=   381749.0
Qu      97094 E=     -399.1033828046 steps=  629 RMS= 0.84762E-03 Markov E=    -401.2184007     t=   381751.1
Qu      97095 E=     -388.0357147562 steps=  653 RMS= 0.96859E-03 Markov E=    -401.2184007     t=   381753.2
Qu      97096 E=     -392.5837986238 steps=  892 RMS= 0.97285E-03 Markov E=    -401.2184007     t=   381756.3
Qu      97097 E=     -393.6571429961 steps=  417 RMS= 0.98295E-03 Markov E=    -401.2184007     t=   381757.4
Qu      97098 E=     -396.9668098758 steps=  863 RMS= 0.73879E-03 Markov E=    -401.2184007     t=   381760.5
Qu      97099 E=     -391.5400348789 steps=  946 RMS= 0.97710E-03 Markov E=    -401.2184007     t=   381763.9
Qu      97100 E=     -392.3377069335 steps=  938 RMS= 0.93411E-03 Markov E=    -401.2184007     t=   381767.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      97101 E=     -396.4683706382 steps=  452 RMS= 0.97278E-03 Markov E=    -401.2184007     t=   381768.5
Qu      97102 E=     -399.4924815411 steps=  430 RMS= 0.92262E-03 Markov E=    -401.2184007     t=   381769.7
Qu      97103 E=     -391.1081846969 steps=  822 RMS= 0.88183E-03 Markov E=    -399.4924815     t=   381772.5
Qu      97104 E=     -397.0584468787 steps=  922 RMS= 0.82749E-03 Markov E=    -399.4924815     t=   381775.8
Qu      97105 E=     -398.7758315738 steps=  573 RMS= 0.98837E-03 Markov E=    -399.4924815     t=   381777.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97106  did not converge
Qu      97106 E=     -398.5358908200 steps=  991 RMS= 0.42348E-01 Markov E=    -398.7758316     t=   381781.1
Qu      97107 E=     -398.5385085804 steps=  791 RMS= 0.63044E-03 Markov E=    -398.5358908     t=   381783.8
Qu      97108 E=     -398.5384568655 steps=  398 RMS= 0.98734E-03 Markov E=    -398.5385086     t=   381784.9
Qu      97109 E=     -396.4501286853 steps=  850 RMS= 0.62399E-03 Markov E=    -398.5384569     t=   381787.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97110  did not converge
Qu      97110 E=  2583746.3140488290 steps= 9132 RMS= 0.85480E-01 Markov E=    -396.4501287     t=   381828.1
Qu      97111 E=     -392.2636123413 steps=  841 RMS= 0.99306E-03 Markov E=    -396.4501287     t=   381831.1
Qu      97112 E=     -397.8406390058 steps=  480 RMS= 0.88765E-03 Markov E=    -396.4501287     t=   381832.5
Qu      97113 E=     -399.9656434472 steps=  817 RMS= 0.74810E-03 Markov E=    -397.8406390     t=   381835.2
Qu      97114 E=     -399.8802650286 steps=  502 RMS= 0.94337E-03 Markov E=    -399.9656434     t=   381836.7
Qu      97115 E=     -394.5055857220 steps=  797 RMS= 0.81389E-03 Markov E=    -399.8802650     t=   381839.5
Qu      97116 E=     -399.1271464647 steps=  656 RMS= 0.99650E-03 Markov E=    -399.8802650     t=   381841.6
Qu      97117 E=     -389.1997991768 steps=  805 RMS= 0.87141E-03 Markov E=    -399.1271465     t=   381844.3
Qu      97118 E=     -397.6146220923 steps=  944 RMS= 0.78357E-03 Markov E=    -399.1271465     t=   381847.6
Qu      97119 E=     -379.8072940650 steps=  670 RMS= 0.94162E-03 Markov E=    -397.6146221     t=   381849.8
Qu      97120 E=     -384.8432362844 steps=  569 RMS= 0.83515E-03 Markov E=    -397.6146221     t=   381851.5
Qu      97121 E=     -397.5388015371 steps=  592 RMS= 0.90389E-03 Markov E=    -397.6146221     t=   381853.4
WARNING - Quench   97122  did not converge
Qu      97122 E=   969434.3476103141 steps=10000 RMS=  6.6385     Markov E=    -397.5388015     t=   381897.8
Qu      97123 E=     -395.7033104898 steps=  768 RMS= 0.96021E-03 Markov E=    -397.5388015     t=   381900.4
Qu      97124 E=     -390.7193200865 steps=  626 RMS= 0.83798E-03 Markov E=    -397.5388015     t=   381902.4
Qu      97125 E=     -389.4747857135 steps= 1166 RMS= 0.94017E-03 Markov E=    -397.5388015     t=   381906.7
Qu      97126 E=     -392.9571502999 steps=  714 RMS= 0.81936E-03 Markov E=    -397.5388015     t=   381909.1
Qu      97127 E=     -397.5790524263 steps=  547 RMS= 0.95349E-03 Markov E=    -397.5388015     t=   381910.7
Qu      97128 E=     -393.3784683270 steps=  856 RMS= 0.88018E-03 Markov E=    -397.5790524     t=   381913.8
Qu      97129 E=     -387.8662053608 steps=  749 RMS= 0.86531E-03 Markov E=    -397.5790524     t=   381916.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97130  did not converge
Qu      97130 E=     -399.6352975892 steps=  992 RMS= 0.68241E-01 Markov E=    -397.5790524     t=   381919.9
Qu      97131 E=     -388.8268809549 steps=  645 RMS= 0.97738E-03 Markov E=    -399.6352976     t=   381922.0
Qu      97132 E=     -386.5179919110 steps= 1198 RMS= 0.83215E-03 Markov E=    -399.6352976     t=   381926.2
Qu      97133 E=     -391.4082675963 steps=  577 RMS= 0.83520E-03 Markov E=    -399.6352976     t=   381928.0
Qu      97134 E=     -400.9164979722 steps=  664 RMS= 0.99848E-03 Markov E=    -399.6352976     t=   381930.1
Qu      97135 E=     -401.1420668815 steps=  475 RMS= 0.73681E-03 Markov E=    -400.9164980     t=   381931.5
Qu      97136 E=     -401.1421187364 steps=  757 RMS= 0.85175E-03 Markov E=    -401.1420669     t=   381934.0
Qu      97137 E=     -401.1417567174 steps=  843 RMS= 0.64010E-03 Markov E=    -401.1421187     t=   381937.0
Qu      97138 E=     -403.9096140682 steps=  604 RMS= 0.60784E-03 Markov E=    -401.1417567     t=   381939.0
Qu      97139 E=     -386.2412942037 steps=  789 RMS= 0.93212E-03 Markov E=    -403.9096141     t=   381941.8
Qu      97140 E=     -396.1225191239 steps=  856 RMS= 0.71274E-03 Markov E=    -403.9096141     t=   381944.7
Qu      97141 E=     -400.8088785758 steps=  684 RMS= 0.72742E-03 Markov E=    -403.9096141     t=   381947.0
Qu      97142 E=     -398.4751632403 steps=  700 RMS= 0.87497E-03 Markov E=    -403.9096141     t=   381949.4
Qu      97143 E=     -402.9343602552 steps=  631 RMS= 0.98430E-03 Markov E=    -403.9096141     t=   381951.4
Qu      97144 E=     -400.9500136070 steps=  847 RMS= 0.63598E-03 Markov E=    -403.9096141     t=   381954.4
Qu      97145 E=     -399.3597368880 steps=  630 RMS= 0.79983E-03 Markov E=    -403.9096141     t=   381956.5
Qu      97146 E=     5809.9978504904 steps=  792 RMS= 0.75860E-03 Markov E=    -403.9096141     t=   381959.2
Qu      97147 E=     -401.1421433947 steps=  590 RMS= 0.79893E-03 Markov E=    -403.9096141     t=   381961.1
WARNING - Quench   97148  did not converge
Qu      97148 E=  1017755.6783133790 steps=10000 RMS=  1.6615     Markov E=    -403.9096141     t=   382005.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      97149 E=     -396.1201700101 steps=  689 RMS= 0.74045E-03 Markov E=    -403.9096141     t=   382007.3
Qu      97150 E=     -394.4837004433 steps=  707 RMS= 0.82720E-03 Markov E=    -403.9096141     t=   382009.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      97151 E=   147925.6106258942 steps= 5665 RMS= 0.93245E-03 Markov E=    -403.9096141     t=   382033.9
Qu      97152 E=     -400.8088855328 steps=  807 RMS= 0.95425E-03 Markov E=    -403.9096141     t=   382036.7
Qu      97153 E=     -401.1426787689 steps=  726 RMS= 0.94382E-03 Markov E=    -403.9096141     t=   382039.2
Qu      97154 E=     -401.0413941989 steps=  785 RMS= 0.78598E-03 Markov E=    -403.9096141     t=   382041.8
Qu      97155 E=     -401.1815080257 steps=  916 RMS= 0.97193E-03 Markov E=    -403.9096141     t=   382045.0
Qu      97156 E=     -400.9009425535 steps=  873 RMS= 0.99739E-03 Markov E=    -403.9096141     t=   382048.1
Qu      97157 E=     -394.8984826747 steps=  514 RMS= 0.94370E-03 Markov E=    -403.9096141     t=   382049.6
Qu      97158 E=     -392.7533019006 steps=  610 RMS= 0.74187E-03 Markov E=    -403.9096141     t=   382051.5
Qu      97159 E=     -400.8088465528 steps=  554 RMS= 0.96507E-03 Markov E=    -403.9096141     t=   382053.2
Qu      97160 E=     2983.4015193146 steps=  644 RMS= 0.95546E-03 Markov E=    -400.8088466     t=   382055.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97161  did not converge
Qu      97161 E=     -386.7680832329 steps=  975 RMS= 0.35849E-01 Markov E=    -400.8088466     t=   382058.8
Qu      97162 E=     -398.5503812056 steps=  617 RMS= 0.98403E-03 Markov E=    -400.8088466     t=   382060.8
Qu      97163 E=     -393.6140587896 steps=  746 RMS= 0.99205E-03 Markov E=    -398.5503812     t=   382063.3
Qu      97164 E=     -389.9656766457 steps=  771 RMS= 0.71297E-03 Markov E=    -398.5503812     t=   382065.9
Qu      97165 E=     -392.9196030302 steps=  693 RMS= 0.98253E-03 Markov E=    -398.5503812     t=   382068.1
Qu      97166 E=     2977.2900176513 steps= 1049 RMS= 0.70952E-03 Markov E=    -398.5503812     t=   382071.9
Qu      97167 E=     -390.3451030785 steps=  840 RMS= 0.77763E-03 Markov E=    -398.5503812     t=   382074.8
Qu      97168 E=     -394.9960689381 steps=  989 RMS= 0.96910E-03 Markov E=    -398.5503812     t=   382078.3
Qu      97169 E=     -402.8204224049 steps=  821 RMS= 0.93907E-03 Markov E=    -398.5503812     t=   382081.2
Qu      97170 E=     3276.1752281219 steps=  900 RMS= 0.72841E-03 Markov E=    -402.8204224     t=   382084.4
Qu      97171 E=     -402.7554198851 steps=  859 RMS= 0.84682E-03 Markov E=    -402.8204224     t=   382087.3
Qu      97172 E=     -386.0594716187 steps=  843 RMS= 0.86460E-03 Markov E=    -402.7554199     t=   382091.2
Qu      97173 E=     -398.0270233930 steps=  666 RMS= 0.74240E-03 Markov E=    -402.7554199     t=   382093.8
Qu      97174 E=     -391.7409620380 steps=  914 RMS= 0.72297E-03 Markov E=    -402.7554199     t=   382097.6
Qu      97175 E=     -399.8064470399 steps=  488 RMS= 0.81288E-03 Markov E=    -402.7554199     t=   382099.0
Qu      97176 E=     -393.5540749553 steps=  902 RMS= 0.89382E-03 Markov E=    -399.8064470     t=   382102.8
WARNING - Quench   97177  did not converge
Qu      97177 E=  1011024.9089883320 steps=10000 RMS=  15.147     Markov E=    -393.5540750     t=   382154.9
Qu      97178 E=     -393.4537611423 steps=  715 RMS= 0.96511E-03 Markov E=    -393.5540750     t=   382157.8
Qu      97179 E=     -393.4546803472 steps=  667 RMS= 0.77918E-03 Markov E=    -393.4537611     t=   382160.5
Qu      97180 E=     -384.3658325273 steps=  659 RMS= 0.91754E-03 Markov E=    -393.4546803     t=   382163.0
Qu      97181 E=     -383.1417879394 steps=  605 RMS= 0.91352E-03 Markov E=    -393.4546803     t=   382165.2
Qu      97182 E=     -384.0545240248 steps=  757 RMS= 0.73660E-03 Markov E=    -393.4546803     t=   382168.2
Qu      97183 E=     3324.4645381234 steps=  839 RMS= 0.94020E-03 Markov E=    -393.4546803     t=   382171.6
Qu      97184 E=     -382.2372065768 steps=  772 RMS= 0.87493E-03 Markov E=    -393.4546803     t=   382174.6
Qu      97185 E=     -396.2360884875 steps=  670 RMS= 0.99165E-03 Markov E=    -393.4546803     t=   382177.2
Qu      97186 E=     -395.2199175921 steps=  791 RMS= 0.77429E-03 Markov E=    -396.2360885     t=   382180.4
Qu      97187 E=     -394.0752949358 steps=  702 RMS= 0.94502E-03 Markov E=    -396.2360885     t=   382183.1
Qu      97188 E=     -396.2361733851 steps=  563 RMS= 0.74544E-03 Markov E=    -396.2360885     t=   382185.1
Qu      97189 E=     -396.2361608164 steps=  729 RMS= 0.87158E-03 Markov E=    -396.2361734     t=   382188.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97190  did not converge
Qu      97190 E=   600959.0236524055 steps= 9947 RMS= 0.20550E-01 Markov E=    -396.2361608     t=   382241.1
Qu      97191 E=     -384.0760048908 steps=  717 RMS= 0.89706E-03 Markov E=    -396.2361608     t=   382243.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97192  did not converge
Qu      97192 E=     -396.0483652539 steps=  967 RMS= 0.18273     Markov E=    -396.2361608     t=   382246.9
Qu      97193 E=     -395.9510278390 steps=  481 RMS= 0.80648E-03 Markov E=    -396.0483653     t=   382248.3
Qu      97194 E=     -388.9230857801 steps=  763 RMS= 0.71119E-03 Markov E=    -395.9510278     t=   382250.8
Qu      97195 E=     -387.9651654479 steps=  806 RMS= 0.82945E-03 Markov E=    -395.9510278     t=   382253.5
Qu      97196 E=     -391.2607108309 steps=  985 RMS= 0.75827E-03 Markov E=    -395.9510278     t=   382257.0
WARNING - Quench   97197  did not converge
Qu      97197 E=   969213.3877275672 steps=10000 RMS= 0.17163     Markov E=    -395.9510278     t=   382301.6
Qu      97198 E=     -396.2361965948 steps= 1010 RMS= 0.58140E-03 Markov E=    -395.9510278     t=   382305.2
Qu      97199 E=     -384.7791589577 steps=  757 RMS= 0.77478E-03 Markov E=    -396.2361966     t=   382308.2
Qu      97200 E=     -394.0513734377 steps=  980 RMS= 0.74378E-03 Markov E=    -396.2361966     t=   382312.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      97201 E=     -396.8343301116 steps=  758 RMS= 0.92346E-03 Markov E=    -396.2361966     t=   382315.4
Qu      97202 E=     -394.2865511282 steps=  776 RMS= 0.86037E-03 Markov E=    -396.8343301     t=   382318.6
Qu      97203 E=     -396.8547023320 steps=  684 RMS= 0.90644E-03 Markov E=    -396.8343301     t=   382321.3
Qu      97204 E=     -396.8330367102 steps=  428 RMS= 0.92474E-03 Markov E=    -396.8547023     t=   382322.6
Qu      97205 E=     -381.2823562961 steps=  839 RMS= 0.77635E-03 Markov E=    -396.8330367     t=   382325.9
Qu      97206 E=     -393.5042618167 steps=  944 RMS= 0.92568E-03 Markov E=    -396.8330367     t=   382330.0
Qu      97207 E=     -396.8331704563 steps=  720 RMS= 0.88501E-03 Markov E=    -396.8330367     t=   382333.0
WARNING - Quench   97208  did not converge
Qu      97208 E=  1821956.6972175820 steps=10000 RMS=  5.7228     Markov E=    -396.8331705     t=   382383.5
Qu      97209 E=     -396.8331606628 steps=  486 RMS= 0.90053E-03 Markov E=    -396.8331705     t=   382384.9
Qu      97210 E=     -385.8225982725 steps=  810 RMS= 0.68192E-03 Markov E=    -396.8331607     t=   382387.6
WARNING - Quench   97211  did not converge
Qu      97211 E=   970416.2128812752 steps=10000 RMS= 0.34626E-01 Markov E=    -396.8331607     t=   382429.1
Qu      97212 E=     -392.2871085032 steps=  487 RMS= 0.89128E-03 Markov E=    -396.8331607     t=   382430.5
Qu      97213 E=     -394.4672397178 steps=  598 RMS= 0.94908E-03 Markov E=    -396.8331607     t=   382432.4
Qu      97214 E=     -396.8334078250 steps=  711 RMS= 0.68914E-03 Markov E=    -394.4672397     t=   382434.7
Qu      97215 E=     -391.2187502229 steps=  673 RMS= 0.88113E-03 Markov E=    -396.8334078     t=   382436.9
Qu      97216 E=     -397.4393127793 steps=  851 RMS= 0.90653E-03 Markov E=    -396.8334078     t=   382439.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97217  did not converge
Qu      97217 E=  1020784.2933830640 steps= 8325 RMS= 0.16701E-01 Markov E=    -397.4393128     t=   382476.7
Qu      97218 E=     -397.2549678763 steps=  618 RMS= 0.77557E-03 Markov E=    -397.4393128     t=   382479.0
Qu      97219 E=     -395.2618158788 steps=  801 RMS= 0.89733E-03 Markov E=    -397.4393128     t=   382482.3
Qu      97220 E=     -397.2549728541 steps=  549 RMS= 0.87085E-03 Markov E=    -397.4393128     t=   382484.3
Qu      97221 E=     -397.2549639584 steps=  564 RMS= 0.85761E-03 Markov E=    -397.2549729     t=   382486.4
Qu      97222 E=     -397.4432736931 steps=  727 RMS= 0.64196E-03 Markov E=    -397.2549640     t=   382489.3
Qu      97223 E=     -395.7554401489 steps=  518 RMS= 0.90341E-03 Markov E=    -397.4432737     t=   382491.0
Qu      97224 E=     -374.3834801238 steps=  488 RMS= 0.96183E-03 Markov E=    -395.7554401     t=   382492.7
Qu      97225 E=     -395.2949240531 steps=  704 RMS= 0.88913E-03 Markov E=    -395.7554401     t=   382495.5
Qu      97226 E=     -389.2148066625 steps=  606 RMS= 0.98203E-03 Markov E=    -395.2949241     t=   382497.7
Qu      97227 E=     -395.3214827947 steps=  667 RMS= 0.92663E-03 Markov E=    -395.2949241     t=   382500.3
Qu      97228 E=     -390.8703989997 steps=  569 RMS= 0.98596E-03 Markov E=    -395.3214828     t=   382502.4
Qu      97229 E=     -386.2191357670 steps=  708 RMS= 0.89946E-03 Markov E=    -395.3214828     t=   382504.8
Qu      97230 E=     -390.0042082887 steps=  656 RMS= 0.97658E-03 Markov E=    -395.3214828     t=   382507.3
Qu      97231 E=     -384.7579379237 steps=  653 RMS= 0.87253E-03 Markov E=    -390.0042083     t=   382509.7
Qu      97232 E=     -388.4926825295 steps=  641 RMS= 0.97813E-03 Markov E=    -390.0042083     t=   382512.1
Qu      97233 E=     -389.5853232449 steps=  808 RMS= 0.72678E-03 Markov E=    -388.4926825     t=   382515.4
Qu      97234 E=     -385.3424942539 steps=  935 RMS= 0.95107E-03 Markov E=    -389.5853232     t=   382519.2
Qu      97235 E=     -385.2751636054 steps=  765 RMS= 0.96391E-03 Markov E=    -389.5853232     t=   382522.3
Qu      97236 E=     -389.5852248792 steps=  509 RMS= 0.93465E-03 Markov E=    -389.5853232     t=   382524.0
Qu      97237 E=     -389.5832428239 steps=  894 RMS= 0.74803E-03 Markov E=    -389.5852249     t=   382527.7
Qu      97238 E=     -390.3039811326 steps=  773 RMS= 0.84472E-03 Markov E=    -389.5832428     t=   382530.8
Qu      97239 E=     -390.7362233875 steps=  607 RMS= 0.76474E-03 Markov E=    -390.3039811     t=   382533.0
Qu      97240 E=     -390.7364175877 steps=  702 RMS= 0.65523E-03 Markov E=    -390.7362234     t=   382535.8
Qu      97241 E=     -388.1785240605 steps=  651 RMS= 0.79572E-03 Markov E=    -390.7364176     t=   382538.3
Qu      97242 E=     -375.6340104923 steps=  973 RMS= 0.79284E-03 Markov E=    -388.1785241     t=   382542.5
Qu      97243 E=     -385.5950261661 steps=  849 RMS= 0.63277E-03 Markov E=    -388.1785241     t=   382546.1
Qu      97244 E=     -393.1867146823 steps= 1381 RMS= 0.83917E-03 Markov E=    -388.1785241     t=   382552.5
Qu      97245 E=     -395.0143868189 steps=  814 RMS= 0.93824E-03 Markov E=    -393.1867147     t=   382555.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97246  did not converge
Qu      97246 E=     -393.6668576041 steps=  989 RMS= 0.66963E-01 Markov E=    -395.0143868     t=   382560.2
Qu      97247 E=     -394.0727638338 steps=  514 RMS= 0.96960E-03 Markov E=    -393.6668576     t=   382561.9
Qu      97248 E=     -390.6946563269 steps= 1007 RMS= 0.94651E-03 Markov E=    -394.0727638     t=   382566.2
Qu      97249 E=     -394.0727295472 steps=  776 RMS= 0.94838E-03 Markov E=    -394.0727638     t=   382569.3
Qu      97250 E=     -385.0096152618 steps=  642 RMS= 0.87380E-03 Markov E=    -394.0727295     t=   382571.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      97251 E=     -394.0726066449 steps=  785 RMS= 0.98630E-03 Markov E=    -394.0727295     t=   382574.8
Qu      97252 E=     -391.3330855212 steps=  711 RMS= 0.78630E-03 Markov E=    -394.0726066     t=   382577.5
Qu      97253 E=     -394.0726114032 steps=  455 RMS= 0.95679E-03 Markov E=    -394.0726066     t=   382578.9
Qu      97254 E=     -388.7695426202 steps=  925 RMS= 0.64424E-03 Markov E=    -394.0726114     t=   382582.6
Qu      97255 E=     -394.0727686022 steps=  541 RMS= 0.89169E-03 Markov E=    -394.0726114     t=   382584.5
Qu      97256 E=     3282.0148905912 steps=  919 RMS= 0.95361E-03 Markov E=    -394.0727686     t=   382588.4
Qu      97257 E=     -381.5299175414 steps=  858 RMS= 0.66618E-03 Markov E=    -394.0727686     t=   382591.9
Qu      97258 E=     -385.7704313575 steps=  657 RMS= 0.72395E-03 Markov E=    -394.0727686     t=   382594.4
Qu      97259 E=     -394.0727387832 steps=  489 RMS= 0.81080E-03 Markov E=    -394.0727686     t=   382595.9
Qu      97260 E=     -388.7697351087 steps=  644 RMS= 0.71716E-03 Markov E=    -394.0727388     t=   382598.3
Qu      97261 E=     -389.8115600330 steps=  926 RMS= 0.76104E-03 Markov E=    -394.0727388     t=   382602.2
WARNING - Quench   97262  did not converge
Qu      97262 E=  1065564.3754538730 steps=10000 RMS=  1.7890     Markov E=    -394.0727388     t=   382656.6
Qu      97263 E=     -390.0090524484 steps=  859 RMS= 0.89043E-03 Markov E=    -394.0727388     t=   382660.1
Qu      97264 E=     -386.6404489499 steps=  820 RMS= 0.98915E-03 Markov E=    -394.0727388     t=   382663.4
Qu      97265 E=     -384.9599499590 steps=  610 RMS= 0.93203E-03 Markov E=    -394.0727388     t=   382665.6
Qu      97266 E=     -389.0011281232 steps=  512 RMS= 0.89647E-03 Markov E=    -394.0727388     t=   382667.3
Qu      97267 E=     -391.3332711635 steps= 1030 RMS= 0.98395E-03 Markov E=    -394.0727388     t=   382671.7
Qu      97268 E=     -391.7913565336 steps=  944 RMS= 0.84585E-03 Markov E=    -391.3332712     t=   382675.6
Qu      97269 E=     -369.1195277245 steps=  596 RMS= 0.85455E-03 Markov E=    -391.7913565     t=   382677.7
Qu      97270 E=     -385.4674263944 steps=  682 RMS= 0.92227E-03 Markov E=    -391.7913565     t=   382680.3
Qu      97271 E=     -388.4470488542 steps=  695 RMS= 0.64825E-03 Markov E=    -385.4674264     t=   382682.9
Qu      97272 E=     -388.4471000084 steps=  871 RMS= 0.90785E-03 Markov E=    -388.4470489     t=   382686.5
Qu      97273 E=     -387.6070599424 steps=  499 RMS= 0.92473E-03 Markov E=    -388.4471000     t=   382688.1
Qu      97274 E=     3290.8941043238 steps=  979 RMS= 0.96358E-03 Markov E=    -387.6070599     t=   382692.2
Qu      97275 E=     -390.1572525576 steps=  773 RMS= 0.98991E-03 Markov E=    -387.6070599     t=   382695.3
Qu      97276 E=     -383.4801489923 steps=  684 RMS= 0.74425E-03 Markov E=    -390.1572526     t=   382697.9
Qu      97277 E=     -386.1378763075 steps=  780 RMS= 0.90329E-03 Markov E=    -390.1572526     t=   382701.0
Qu      97278 E=     -391.3586633233 steps=  807 RMS= 0.92146E-03 Markov E=    -390.1572526     t=   382704.3
Qu      97279 E=     -391.3547662043 steps=  627 RMS= 0.93097E-03 Markov E=    -391.3586633     t=   382706.5
Qu      97280 E=     -384.3312257444 steps=  745 RMS= 0.80693E-03 Markov E=    -391.3547662     t=   382709.4
Qu      97281 E=     -391.1649411718 steps=  542 RMS= 0.84343E-03 Markov E=    -391.3547662     t=   382711.2
Qu      97282 E=     -393.6191492180 steps=  693 RMS= 0.94109E-03 Markov E=    -391.3547662     t=   382713.9
Qu      97283 E=     -379.1921327895 steps=  671 RMS= 0.76340E-03 Markov E=    -393.6191492     t=   382716.4
Qu      97284 E=     -393.2044957963 steps=  783 RMS= 0.93150E-03 Markov E=    -393.6191492     t=   382719.6
Qu      97285 E=     3298.4059763507 steps=  487 RMS= 0.84011E-03 Markov E=    -393.2044958     t=   382721.1
Qu      97286 E=     -384.0034078492 steps=  918 RMS= 0.76533E-03 Markov E=    -393.2044958     t=   382724.9
Qu      97287 E=     -391.2935486488 steps=  541 RMS= 0.99975E-03 Markov E=    -393.2044958     t=   382726.7
Qu      97288 E=     -387.7965067804 steps=  592 RMS= 0.59883E-03 Markov E=    -393.2044958     t=   382728.8
Qu      97289 E=     -389.8771383979 steps=  643 RMS= 0.94389E-03 Markov E=    -393.2044958     t=   382731.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97290  did not converge
Qu      97290 E=   390966.1496852571 steps= 7936 RMS= 0.64744E-02 Markov E=    -393.2044958     t=   382772.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97291  did not converge
Qu      97291 E=     -392.2469760332 steps=  993 RMS= 0.42990E-02 Markov E=    -393.2044958     t=   382776.3
Qu      97292 E=     -390.5935732098 steps=  729 RMS= 0.99163E-03 Markov E=    -393.2044958     t=   382779.1
Qu      97293 E=     -388.4277445872 steps=  745 RMS= 0.92994E-03 Markov E=    -393.2044958     t=   382782.0
WARNING - Quench   97294  did not converge
Qu      97294 E=   943217.1761880005 steps=10000 RMS=  2.3809     Markov E=    -393.2044958     t=   382835.4
Qu      97295 E=     -385.7848745318 steps=  668 RMS= 0.66675E-03 Markov E=    -393.2044958     t=   382837.8
Qu      97296 E=     -376.5720866383 steps=  632 RMS= 0.97552E-03 Markov E=    -393.2044958     t=   382840.1
Qu      97297 E=     -392.7287774831 steps=  619 RMS= 0.89556E-03 Markov E=    -393.2044958     t=   382842.5
Qu      97298 E=     -392.7288193773 steps=  740 RMS= 0.86746E-03 Markov E=    -392.7287775     t=   382845.4
Qu      97299 E=     -372.7850243297 steps=  960 RMS= 0.88012E-03 Markov E=    -392.7288194     t=   382849.7
Qu      97300 E=     -380.6211484213 steps=  576 RMS= 0.93847E-03 Markov E=    -392.7288194     t=   382851.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      97301 E=     -392.7285938541 steps=  610 RMS= 0.97281E-03 Markov E=    -392.7288194     t=   382854.0
Qu      97302 E=     -386.9188231687 steps=  732 RMS= 0.85669E-03 Markov E=    -392.7285939     t=   382856.8
Qu      97303 E=     -388.5498832716 steps=  842 RMS= 0.74659E-03 Markov E=    -392.7285939     t=   382860.3
Qu      97304 E=     -392.7365588796 steps=  815 RMS= 0.85518E-03 Markov E=    -392.7285939     t=   382863.6
Qu      97305 E=     -392.7287458460 steps=  921 RMS= 0.99631E-03 Markov E=    -392.7365589     t=   382867.4
Qu      97306 E=     -383.1684504102 steps=  879 RMS= 0.75267E-03 Markov E=    -392.7287458     t=   382871.0
Qu      97307 E=     -383.7796591710 steps=  956 RMS= 0.85876E-03 Markov E=    -392.7287458     t=   382875.1
Qu      97308 E=     -385.2157939361 steps=  706 RMS= 0.91765E-03 Markov E=    -392.7287458     t=   382877.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97309  did not converge
Qu      97309 E=   428751.5486439467 steps= 9417 RMS= 0.13836E-02 Markov E=    -392.7287458     t=   382927.1
Qu      97310 E=     4466.7391004839 steps=  771 RMS= 0.93256E-03 Markov E=    -392.7287458     t=   382930.1
Qu      97311 E=     -392.7288348086 steps= 1422 RMS= 0.99930E-03 Markov E=    -392.7287458     t=   382936.5
Qu      97312 E=     -387.5016801819 steps= 1074 RMS= 0.93522E-03 Markov E=    -392.7288348     t=   382941.2
Qu      97313 E=     -390.2751542640 steps=  706 RMS= 0.94944E-03 Markov E=    -392.7288348     t=   382943.8
Qu      97314 E=     -390.7752481306 steps=  972 RMS= 0.93183E-03 Markov E=    -392.7288348     t=   382947.8
Qu      97315 E=     -384.9058185006 steps=  951 RMS= 0.96284E-03 Markov E=    -392.7288348     t=   382951.7
Qu      97316 E=     -386.9335998413 steps=  887 RMS= 0.94300E-03 Markov E=    -392.7288348     t=   382955.2
Qu      97317 E=     -387.4356291849 steps=  528 RMS= 0.84925E-03 Markov E=    -392.7288348     t=   382957.0
Qu      97318 E=     -379.0085831371 steps=  769 RMS= 0.82169E-03 Markov E=    -392.7288348     t=   382960.1
Qu      97319 E=     -391.0667977662 steps=  807 RMS= 0.87885E-03 Markov E=    -392.7288348     t=   382963.4
Qu      97320 E=     -383.1817855001 steps=  585 RMS= 0.65165E-03 Markov E=    -391.0667978     t=   382965.5
Qu      97321 E=     -391.2312323713 steps=  963 RMS= 0.97592E-03 Markov E=    -391.0667978     t=   382969.6
WARNING - Quench   97322  did not converge
Qu      97322 E=  1063060.5544905980 steps=10000 RMS=  5.3467     Markov E=    -391.2312324     t=   383023.4
Qu      97323 E=     2110.0077826168 steps=  927 RMS= 0.37719E-03 Markov E=    -391.2312324     t=   383027.1
Qu      97324 E=     -380.1296944536 steps=  703 RMS= 0.89966E-03 Markov E=    -391.2312324     t=   383029.9
Qu      97325 E=     -385.8990090318 steps=  699 RMS= 0.97971E-03 Markov E=    -391.2312324     t=   383032.5
Qu      97326 E=     -388.6531192594 steps=  949 RMS= 0.94174E-03 Markov E=    -391.2312324     t=   383036.5
Qu      97327 E=     -392.2864787496 steps=  794 RMS= 0.98604E-03 Markov E=    -391.2312324     t=   383039.6
WARNING - Quench   97328  did not converge
Qu      97328 E=   972645.4136343374 steps=10000 RMS= 0.58272     Markov E=    -392.2864787     t=   383093.5
Qu      97329 E=     -384.9535733901 steps=  743 RMS= 0.74454E-03 Markov E=    -392.2864787     t=   383096.4
Qu      97330 E=     -378.9368051230 steps=  844 RMS= 0.97313E-03 Markov E=    -392.2864787     t=   383099.8
Qu      97331 E=     -383.4797795307 steps=  896 RMS= 0.96880E-03 Markov E=    -392.2864787     t=   383103.4
Qu      97332 E=     -381.7277508333 steps=  831 RMS= 0.84463E-03 Markov E=    -392.2864787     t=   383106.6
Qu      97333 E=     -388.5627010665 steps=  851 RMS= 0.85867E-03 Markov E=    -392.2864787     t=   383110.1
Qu      97334 E=     -391.6957002209 steps=  605 RMS= 0.91127E-03 Markov E=    -392.2864787     t=   383112.2
Qu      97335 E=     -390.9323616371 steps=  797 RMS= 0.85917E-03 Markov E=    -391.6957002     t=   383115.4
Qu      97336 E=     -375.9713077380 steps=  974 RMS= 0.55747E-03 Markov E=    -390.9323616     t=   383119.3
Qu      97337 E=     4462.8055524371 steps= 1096 RMS= 0.75515E-03 Markov E=    -390.9323616     t=   383124.0
Qu      97338 E=     -376.5413420162 steps=  959 RMS= 0.82655E-03 Markov E=    -390.9323616     t=   383127.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench   97339  did not converge
Qu      97339 E=  1338192.9561573350 steps=10000 RMS=  2.8871     Markov E=    -390.9323616     t=   383181.4
Qu      97340 E=     -379.7586409719 steps=  770 RMS= 0.67098E-03 Markov E=    -390.9323616     t=   383184.4
Qu      97341 E=     -395.1605529325 steps= 1414 RMS= 0.62652E-03 Markov E=    -390.9323616     t=   383190.7
Qu      97342 E=     -395.1610043218 steps=  708 RMS= 0.93883E-03 Markov E=    -395.1605529     t=   383193.4
Qu      97343 E=     -385.4263331120 steps=  677 RMS= 0.87529E-03 Markov E=    -395.1610043     t=   383196.0
Qu      97344 E=     -391.5618815714 steps=  572 RMS= 0.89983E-03 Markov E=    -395.1610043     t=   383198.0
Qu      97345 E=     -375.5134001519 steps=  574 RMS= 0.97629E-03 Markov E=    -395.1610043     t=   383200.0
Qu      97346 E=     -391.5600849866 steps=  670 RMS= 0.91598E-03 Markov E=    -395.1610043     t=   383202.5
Qu      97347 E=     -377.5018044418 steps=  705 RMS= 0.96248E-03 Markov E=    -391.5600850     t=   383205.1
Qu      97348 E=     -386.1231722060 steps=  895 RMS= 0.77894E-03 Markov E=    -391.5600850     t=   383208.7
Qu      97349 E=     -386.7850609294 steps=  767 RMS= 0.82908E-03 Markov E=    -391.5600850     t=   383211.6
WARNING - Quench   97350  did not converge
Qu      97350 E=   972654.1469861264 steps=10000 RMS=  1.0076     Markov E=    -391.5600850     t=   383265.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      97351 E=     -389.6990143099 steps= 1099 RMS= 0.45755E-03 Markov E=    -391.5600850     t=   383270.5
Qu      97352 E=     -391.5600820588 steps=  458 RMS= 0.94127E-03 Markov E=    -391.5600850     t=   383271.9
Qu      97353 E=     -390.8294545898 steps=  489 RMS= 0.76875E-03 Markov E=    -391.5600821     t=   383273.4
Qu      97354 E=     -391.5598750272 steps=  773 RMS= 0.71343E-03 Markov E=    -390.8294546     t=   383276.5
Qu      97355 E=     -385.6631725644 steps=  683 RMS= 0.98058E-03 Markov E=    -391.5598750     t=   383279.2
Qu      97356 E=     -390.1517308201 steps=  508 RMS= 0.87896E-03 Markov E=    -391.5598750     t=   383280.9
Qu      97357 E=     -365.2443213104 steps= 1113 RMS= 0.56860E-03 Markov E=    -390.1517308     t=   383285.7
Qu      97358 E=     -389.2661519536 steps=  885 RMS= 0.97311E-03 Markov E=    -390.1517308     t=   383289.4
Qu      97359 E=     -387.8425730014 steps=  713 RMS= 0.84488E-03 Markov E=    -389.2661520     t=   383292.1
Qu      97360 E=     -389.2662044842 steps=  676 RMS= 0.83308E-03 Markov E=    -389.2661520     t=   383294.7
Qu      97361 E=     4456.1140434604 steps=  737 RMS= 0.72158E-03 Markov E=    -389.2662045     t=   383297.6
Qu      97362 E=     -379.8750897722 steps=  755 RMS= 0.95950E-03 Markov E=    -389.2662045     t=   383300.6
Qu      97363 E=     -382.4615559903 steps=  633 RMS= 0.99882E-03 Markov E=    -389.2662045     t=   383302.9
Qu      97364 E=     -391.9946996284 steps=  722 RMS= 0.95649E-03 Markov E=    -389.2662045     t=   383305.8
Qu      97365 E=     -392.0175877706 steps=  677 RMS= 0.85165E-03 Markov E=    -391.9946996     t=   383308.3
Qu      97366 E=     -392.0176273299 steps=  494 RMS= 0.85522E-03 Markov E=    -392.0175878     t=   383309.9
Qu      97367 E=     -389.6642900182 steps=  697 RMS= 0.95023E-03 Markov E=    -392.0176273     t=   383312.5
WARNING - Quench   97368  did not converge
Qu      97368 E=   967050.6742421335 steps=10000 RMS=  4.0099     Markov E=    -392.0176273     t=   383363.7
Qu      97369 E=     -379.7035301157 steps=  762 RMS= 0.83446E-03 Markov E=    -392.0176273     t=   383366.7
Qu      97370 E=     -386.2261565854 steps=  744 RMS= 0.94414E-03 Markov E=    -392.0176273     t=   383369.6
Qu      97371 E=     -392.0176056146 steps=  795 RMS= 0.86064E-03 Markov E=    -392.0176273     t=   383372.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97372  did not converge
Qu      97372 E=     -379.4178438447 steps=  982 RMS= 0.14399     Markov E=    -392.0176056     t=   383377.0
Qu      97373 E=     -392.0193450844 steps=  635 RMS= 0.97747E-03 Markov E=    -392.0176056     t=   383379.3
Qu      97374 E=     -380.1306747714 steps=  778 RMS= 0.93979E-03 Markov E=    -392.0193451     t=   383382.2
Qu      97375 E=     -396.6670922610 steps=  395 RMS= 0.97763E-03 Markov E=    -392.0193451     t=   383383.3
Qu      97376 E=     -394.3453810857 steps=  628 RMS= 0.35594E-03 Markov E=    -396.6670923     t=   383385.6
Qu      97377 E=     -396.6670984741 steps=  345 RMS= 0.94914E-03 Markov E=    -396.6670923     t=   383386.5
Qu      97378 E=     -393.9573332592 steps=  811 RMS= 0.95723E-03 Markov E=    -396.6670985     t=   383389.7
Qu      97379 E=     -388.3596836600 steps=  572 RMS= 0.78980E-03 Markov E=    -396.6670985     t=   383391.6
Qu      97380 E=     -386.4723585000 steps=  810 RMS= 0.94917E-03 Markov E=    -396.6670985     t=   383394.7
Qu      97381 E=     -386.7549115738 steps=  637 RMS= 0.91019E-03 Markov E=    -396.6670985     t=   383397.0
Qu      97382 E=     -396.6671284847 steps=  550 RMS= 0.78331E-03 Markov E=    -396.6670985     t=   383398.9
Qu      97383 E=     -393.3981397573 steps=  692 RMS= 0.87177E-03 Markov E=    -396.6671285     t=   383401.5
Qu      97384 E=     -393.3943087518 steps=  528 RMS= 0.92439E-03 Markov E=    -396.6671285     t=   383403.3
Qu      97385 E=     -378.9743487556 steps=  883 RMS= 0.78849E-03 Markov E=    -396.6671285     t=   383406.9
Qu      97386 E=     -385.1314934817 steps=  583 RMS= 0.85056E-03 Markov E=    -396.6671285     t=   383409.0
Qu      97387 E=     -380.1582578148 steps=  644 RMS= 0.93543E-03 Markov E=    -396.6671285     t=   383411.4
Qu      97388 E=     -388.9012954343 steps= 1002 RMS= 0.86170E-03 Markov E=    -396.6671285     t=   383415.8
Qu      97389 E=     -377.9586487494 steps=  793 RMS= 0.85959E-03 Markov E=    -396.6671285     t=   383419.0
Qu      97390 E=     -394.6771890284 steps=  899 RMS= 0.76655E-03 Markov E=    -396.6671285     t=   383422.7
Qu      97391 E=     -396.6671443135 steps=  800 RMS= 0.99145E-03 Markov E=    -396.6671285     t=   383425.8
Qu      97392 E=     -396.6671144754 steps=  485 RMS= 0.99376E-03 Markov E=    -396.6671443     t=   383427.4
Qu      97393 E=     -394.2232155782 steps=  556 RMS= 0.99838E-03 Markov E=    -396.6671145     t=   383429.3
Qu      97394 E=     -390.1365444376 steps=  770 RMS= 0.79787E-03 Markov E=    -394.2232156     t=   383432.4
Qu      97395 E=     -387.3329865117 steps=  974 RMS= 0.70130E-03 Markov E=    -394.2232156     t=   383436.4
Qu      97396 E=     -390.8042850877 steps=  609 RMS= 0.86216E-03 Markov E=    -394.2232156     t=   383438.6
WARNING - Quench   97397  did not converge
Qu      97397 E=  1044968.6546999470 steps=10000 RMS=  1.4863     Markov E=    -394.2232156     t=   383491.3
Qu      97398 E=     -394.2231477484 steps=  768 RMS= 0.76321E-03 Markov E=    -394.2232156     t=   383494.3
Qu      97399 E=     -394.2015820377 steps=  824 RMS= 0.80729E-03 Markov E=    -394.2231477     t=   383497.6
Qu      97400 E=     -379.3080065337 steps=  745 RMS= 0.93177E-03 Markov E=    -394.2015820     t=   383500.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
WARNING - Quench   97401  did not converge
Qu      97401 E=  1792115.3477294090 steps=10000 RMS=  2.7336     Markov E=    -394.2015820     t=   383554.0
Qu      97402 E=     -390.4635488876 steps=  897 RMS= 0.52653E-03 Markov E=    -394.2015820     t=   383557.8
Qu      97403 E=     -388.4932604864 steps=  700 RMS= 0.96708E-03 Markov E=    -394.2015820     t=   383560.5
WARNING - Quench   97404  did not converge
Qu      97404 E=   943516.2317009431 steps=10000 RMS= 0.57619     Markov E=    -394.2015820     t=   383614.4
Qu      97405 E=     -394.2230827016 steps=  568 RMS= 0.90609E-03 Markov E=    -394.2015820     t=   383616.4
Qu      97406 E=     -377.0868840615 steps=  834 RMS= 0.88483E-03 Markov E=    -394.2230827     t=   383619.8
WARNING - Quench   97407  did not converge
Qu      97407 E=   941808.4939229155 steps=10000 RMS=  11.680     Markov E=    -394.2230827     t=   383673.5
Qu      97408 E=     -387.0462481584 steps=  639 RMS= 0.85003E-03 Markov E=    -394.2230827     t=   383675.8
Qu      97409 E=     -389.5000710016 steps=  682 RMS= 0.91811E-03 Markov E=    -394.2230827     t=   383678.3
Qu      97410 E=     4018.2062914791 steps= 1693 RMS= 0.98801E-03 Markov E=    -394.2230827     t=   383686.2
Qu      97411 E=     -382.2189712153 steps=  796 RMS= 0.93523E-03 Markov E=    -394.2230827     t=   383689.4
Qu      97412 E=     -384.8093530379 steps=  709 RMS= 0.99311E-03 Markov E=    -394.2230827     t=   383692.1
Qu      97413 E=     -384.0676533390 steps=  723 RMS= 0.89979E-03 Markov E=    -394.2230827     t=   383694.9
Qu      97414 E=     -386.3476635015 steps=  825 RMS= 0.83058E-03 Markov E=    -394.2230827     t=   383698.2
Qu      97415 E=     -388.4010970849 steps= 1060 RMS= 0.91055E-03 Markov E=    -394.2230827     t=   383702.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97416  did not converge
Qu      97416 E=     -387.4959927046 steps=  976 RMS= 0.10757E-01 Markov E=    -394.2230827     t=   383706.9
Qu      97417 E=     -390.3872540548 steps=  754 RMS= 0.89581E-03 Markov E=    -394.2230827     t=   383710.0
WARNING - Quench   97418  did not converge
Qu      97418 E=  1030669.3650244550 steps=10000 RMS=  1.4628     Markov E=    -394.2230827     t=   383762.4
Qu      97419 E=     -381.7238737625 steps=  744 RMS= 0.97301E-03 Markov E=    -394.2230827     t=   383765.3
Qu      97420 E=     -382.8509849756 steps=  601 RMS= 0.94448E-03 Markov E=    -394.2230827     t=   383767.5
Qu      97421 E=     -394.2252412893 steps=  710 RMS= 0.83874E-03 Markov E=    -394.2230827     t=   383770.2
WARNING - Quench   97422  did not converge
Qu      97422 E=   415145.4123010557 steps=10000 RMS=  4.0995     Markov E=    -394.2252413     t=   383823.6
Qu      97423 E=     -392.4705374323 steps=  935 RMS= 0.97829E-03 Markov E=    -394.2252413     t=   383827.6
Qu      97424 E=     -380.4129327365 steps=  763 RMS= 0.69615E-03 Markov E=    -392.4705374     t=   383830.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97425  did not converge
Qu      97425 E=     -384.9796419679 steps=  990 RMS= 0.86958E-02 Markov E=    -392.4705374     t=   383834.8
Qu      97426 E=     -386.7908681718 steps= 1077 RMS= 0.84227E-03 Markov E=    -392.4705374     t=   383839.6
Qu      97427 E=     -386.4355167769 steps=  612 RMS= 0.95224E-03 Markov E=    -392.4705374     t=   383841.8
Qu      97428 E=     -388.5435869544 steps=  782 RMS= 0.99940E-03 Markov E=    -392.4705374     t=   383844.9
Qu      97429 E=     -392.4705090657 steps=  781 RMS= 0.69995E-03 Markov E=    -392.4705374     t=   383848.1
Qu      97430 E=     -391.4521512688 steps= 1163 RMS= 0.80971E-03 Markov E=    -392.4705091     t=   383853.3
Qu      97431 E=     -379.3064212701 steps=  814 RMS= 0.84488E-03 Markov E=    -391.4521513     t=   383856.5
Qu      97432 E=     -383.8852557688 steps=  938 RMS= 0.95911E-03 Markov E=    -391.4521513     t=   383860.2
Qu      97433 E=     -387.6114339591 steps=  813 RMS= 0.87303E-03 Markov E=    -391.4521513     t=   383863.4
Qu      97434 E=     -389.0486478697 steps=  610 RMS= 0.98494E-03 Markov E=    -391.4521513     t=   383865.6
Qu      97435 E=     -386.9806559762 steps=  593 RMS= 0.75336E-03 Markov E=    -391.4521513     t=   383867.6
Qu      97436 E=     -377.2599299299 steps=  605 RMS= 0.80566E-03 Markov E=    -391.4521513     t=   383869.7
Qu      97437 E=     -379.3902896173 steps=  932 RMS= 0.99205E-03 Markov E=    -391.4521513     t=   383873.5
WARNING - Quench   97438  did not converge
Qu      97438 E=  1006832.4388940720 steps=10000 RMS= 0.99583     Markov E=    -391.4521513     t=   383925.5
Qu      97439 E=     -391.8651933873 steps=  629 RMS= 0.98411E-03 Markov E=    -391.4521513     t=   383927.9
Qu      97440 E=     -384.4851450931 steps=  957 RMS= 0.89029E-03 Markov E=    -391.8651934     t=   383932.0
Qu      97441 E=     -380.4004237758 steps=  517 RMS= 0.98421E-03 Markov E=    -391.8651934     t=   383933.8
Qu      97442 E=     -388.3277196160 steps=  490 RMS= 0.78786E-03 Markov E=    -391.8651934     t=   383935.3
Qu      97443 E=     3297.2274022086 steps= 1274 RMS= 0.89536E-03 Markov E=    -391.8651934     t=   383941.0
Qu      97444 E=     4011.0163207397 steps=  566 RMS= 0.84733E-03 Markov E=    -391.8651934     t=   383943.0
Qu      97445 E=     -384.5264319694 steps=  502 RMS= 0.84580E-03 Markov E=    -391.8651934     t=   383944.6
Qu      97446 E=     -380.8745129730 steps=  637 RMS= 0.79765E-03 Markov E=    -391.8651934     t=   383946.9
Qu      97447 E=     -383.8069215299 steps= 1105 RMS= 0.95009E-03 Markov E=    -391.8651934     t=   383951.5
WARNING - Quench   97448  did not converge
Qu      97448 E=   967041.2962248577 steps=10000 RMS=  1.6580     Markov E=    -391.8651934     t=   384004.3
Qu      97449 E=     -379.9893260355 steps=  747 RMS= 0.87774E-03 Markov E=    -391.8651934     t=   384007.2
Qu      97450 E=     -387.0526759941 steps=  650 RMS= 0.89532E-03 Markov E=    -391.8651934     t=   384009.6
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      97451 E=     -378.0960149623 steps=  752 RMS= 0.99428E-03 Markov E=    -391.8651934     t=   384012.6
Qu      97452 E=     -391.5225479584 steps= 1128 RMS= 0.85130E-03 Markov E=    -391.8651934     t=   384017.6
Qu      97453 E=     -384.9965650714 steps=  941 RMS= 0.94541E-03 Markov E=    -391.5225480     t=   384021.6
Qu      97454 E=     -392.7837745184 steps=  723 RMS= 0.77135E-03 Markov E=    -391.5225480     t=   384024.4
Qu      97455 E=     -392.8043821840 steps=  718 RMS= 0.90951E-03 Markov E=    -392.7837745     t=   384027.3
Qu      97456 E=     -383.9140233458 steps=  745 RMS= 0.78544E-03 Markov E=    -392.8043822     t=   384030.4
Qu      97457 E=     -387.7315678345 steps=  893 RMS= 0.90456E-03 Markov E=    -392.8043822     t=   384034.2
Qu      97458 E=     -390.4304446945 steps=  444 RMS= 0.94450E-03 Markov E=    -392.8043822     t=   384035.5
Qu      97459 E=     -378.9533505056 steps=  628 RMS= 0.77855E-03 Markov E=    -392.8043822     t=   384037.8
Qu      97460 E=     -389.0927219121 steps=  565 RMS= 0.91377E-03 Markov E=    -392.8043822     t=   384039.7
WARNING - Quench   97461  did not converge
Qu      97461 E=   605264.3750387675 steps=10000 RMS=  1.1024     Markov E=    -392.8043822     t=   384094.6
TRP   4 in SEG  1 has failed the amide bond check with angle64.012 IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench   97462  did not converge
Qu      97462 E=  1060680.3107988750 steps=10000 RMS=  1.3476     Markov E=    -392.8043822     t=   384148.6
Qu      97463 E=     -389.5317622541 steps=  890 RMS= 0.74631E-03 Markov E=    -392.8043822     t=   384152.4
Qu      97464 E=     -389.0927916240 steps=  578 RMS= 0.89031E-03 Markov E=    -392.8043822     t=   384154.4
Qu      97465 E=     -386.7374139410 steps=  742 RMS= 0.86012E-03 Markov E=    -392.8043822     t=   384157.4
Qu      97466 E=     -387.4976921196 steps=  778 RMS= 0.73914E-03 Markov E=    -392.8043822     t=   384160.6
Qu      97467 E=     -387.5370335155 steps=  575 RMS= 0.84450E-03 Markov E=    -392.8043822     t=   384162.7
Qu      97468 E=     -390.3111464667 steps=  626 RMS= 0.96273E-03 Markov E=    -392.8043822     t=   384164.9
Qu      97469 E=     -390.0817002840 steps=  790 RMS= 0.66879E-03 Markov E=    -392.8043822     t=   384168.1
Qu      97470 E=     -372.7366623336 steps=  803 RMS= 0.88188E-03 Markov E=    -392.8043822     t=   384171.5
Qu      97471 E=     -382.1463246861 steps=  617 RMS= 0.91486E-03 Markov E=    -392.8043822     t=   384173.8
Qu      97472 E=     -392.7837867005 steps=  818 RMS= 0.80829E-03 Markov E=    -392.8043822     t=   384177.2
Qu      97473 E=     -388.0138988313 steps=  604 RMS= 0.81909E-03 Markov E=    -392.7837867     t=   384179.4
Qu      97474 E=     -378.3500528546 steps=  746 RMS= 0.77550E-03 Markov E=    -388.0138988     t=   384182.4
Qu      97475 E=     -381.0094104379 steps=  921 RMS= 0.77449E-03 Markov E=    -388.0138988     t=   384186.5
Qu      97476 E=     -391.0773996767 steps=  753 RMS= 0.72284E-03 Markov E=    -388.0138988     t=   384189.5
Qu      97477 E=     -387.9805126868 steps=  751 RMS= 0.84259E-03 Markov E=    -391.0773997     t=   384192.5
Qu      97478 E=     -391.3025915982 steps=  662 RMS= 0.92721E-03 Markov E=    -387.9805127     t=   384195.0
Qu      97479 E=     -386.3379870340 steps=  889 RMS= 0.85322E-03 Markov E=    -391.3025916     t=   384198.8
Qu      97480 E=     -390.2831679196 steps=  929 RMS= 0.83961E-03 Markov E=    -391.3025916     t=   384202.9
Qu      97481 E=     -390.2827451387 steps=  704 RMS= 0.84486E-03 Markov E=    -390.2831679     t=   384205.8
Qu      97482 E=     -383.5465191846 steps=  707 RMS= 0.96474E-03 Markov E=    -390.2827451     t=   384208.6
Qu      97483 E=     -390.7536505620 steps=  736 RMS= 0.92260E-03 Markov E=    -390.2827451     t=   384211.5
Qu      97484 E=     -390.6151500081 steps=  775 RMS= 0.91587E-03 Markov E=    -390.7536506     t=   384214.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97485  did not converge
Qu      97485 E=   426683.3829196867 steps= 8297 RMS= 0.23847E-02 Markov E=    -390.6151500     t=   384259.0
Qu      97486 E=     -390.6136175235 steps=  513 RMS= 0.87099E-03 Markov E=    -390.6151500     t=   384260.7
Qu      97487 E=     -384.4128692982 steps=  810 RMS= 0.63623E-03 Markov E=    -390.6136175     t=   384264.1
Qu      97488 E=     -390.6137132377 steps=  590 RMS= 0.90909E-03 Markov E=    -390.6136175     t=   384266.3
Qu      97489 E=     -382.2830975284 steps=  774 RMS= 0.77444E-03 Markov E=    -390.6137132     t=   384269.4
Qu      97490 E=     -383.5720181254 steps=  608 RMS= 0.79163E-03 Markov E=    -390.6137132     t=   384271.6
Qu      97491 E=     -390.6136560158 steps=  763 RMS= 0.97051E-03 Markov E=    -390.6137132     t=   384274.6
Qu      97492 E=     3326.2754764087 steps=  918 RMS= 0.72568E-03 Markov E=    -390.6136560     t=   384278.6
Qu      97493 E=     2100.1275867236 steps=  699 RMS= 0.94416E-03 Markov E=    -390.6136560     t=   384281.4
Qu      97494 E=     -385.3802004712 steps= 1141 RMS= 0.73084E-03 Markov E=    -390.6136560     t=   384286.5
Qu      97495 E=     -385.9455925377 steps=  718 RMS= 0.75005E-03 Markov E=    -390.6136560     t=   384289.4
Qu      97496 E=     -385.0512376503 steps=  760 RMS= 0.93831E-03 Markov E=    -390.6136560     t=   384292.3
Qu      97497 E=     -392.3287066801 steps=  674 RMS= 0.88734E-03 Markov E=    -390.6136560     t=   384294.9
Qu      97498 E=     -378.6988472897 steps=  753 RMS= 0.85894E-03 Markov E=    -392.3287067     t=   384297.9
Qu      97499 E=     -384.4712759619 steps=  624 RMS= 0.64288E-03 Markov E=    -392.3287067     t=   384300.3
Qu      97500 E=     -384.7864627775 steps=  860 RMS= 0.73017E-03 Markov E=    -392.3287067     t=   384303.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu      97501 E=     -378.9038086379 steps=  895 RMS= 0.92887E-03 Markov E=    -392.3287067     t=   384307.7
Qu      97502 E=     -381.9078889476 steps=  876 RMS= 0.80703E-03 Markov E=    -392.3287067     t=   384311.3
Qu      97503 E=     -386.1135207792 steps=  822 RMS= 0.55217E-03 Markov E=    -392.3287067     t=   384314.6
Qu      97504 E=     -386.3519516089 steps=  717 RMS= 0.79057E-03 Markov E=    -392.3287067     t=   384317.3
WARNING - Quench   97505  did not converge
Qu      97505 E=   967055.7254685513 steps=10000 RMS=  3.5915     Markov E=    -392.3287067     t=   384371.0
Qu      97506 E=     -385.9800135476 steps=  748 RMS= 0.81326E-03 Markov E=    -392.3287067     t=   384374.0
Qu      97507 E=     -391.5232587943 steps=  448 RMS= 0.95896E-03 Markov E=    -392.3287067     t=   384375.4
Qu      97508 E=     -387.5839868007 steps=  658 RMS= 0.81248E-03 Markov E=    -392.3287067     t=   384377.9
Qu      97509 E=     -390.7538599927 steps=  616 RMS= 0.99216E-03 Markov E=    -392.3287067     t=   384380.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97510  did not converge
Qu      97510 E=     -381.4959637075 steps=  993 RMS= 0.23784E-01 Markov E=    -392.3287067     t=   384384.7
Qu      97511 E=     -373.6001318066 steps=  863 RMS= 0.63791E-03 Markov E=    -392.3287067     t=   384388.2
Qu      97512 E=     -391.3995553379 steps=  660 RMS= 0.88515E-03 Markov E=    -392.3287067     t=   384390.8
Qu      97513 E=     -390.1244163290 steps=  741 RMS= 0.83028E-03 Markov E=    -392.3287067     t=   384393.7
Qu      97514 E=     -391.6323393157 steps=  502 RMS= 0.91821E-03 Markov E=    -392.3287067     t=   384395.4
Qu      97515 E=     -378.7858473813 steps=  822 RMS= 0.87363E-03 Markov E=    -391.6323393     t=   384398.8
Qu      97516 E=     -388.3135939142 steps=  926 RMS= 0.95051E-03 Markov E=    -391.6323393     t=   384402.4
Qu      97517 E=     -383.8041412426 steps=  760 RMS= 0.53398E-03 Markov E=    -391.6323393     t=   384405.3
Qu      97518 E=     -388.1750772731 steps=  938 RMS= 0.97078E-03 Markov E=    -391.6323393     t=   384409.2
Qu      97519 E=     -390.7591934739 steps=  533 RMS= 0.86728E-03 Markov E=    -391.6323393     t=   384411.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97520  did not converge
Qu      97520 E=     -384.0829218370 steps=  975 RMS= 0.24151E-01 Markov E=    -390.7591935     t=   384415.4
Qu      97521 E=     -385.9159792843 steps=  710 RMS= 0.93148E-03 Markov E=    -390.7591935     t=   384418.1
Qu      97522 E=     -384.2264656141 steps=  689 RMS= 0.93986E-03 Markov E=    -390.7591935     t=   384420.7
Qu      97523 E=     -381.5571544957 steps=  727 RMS= 0.90563E-03 Markov E=    -390.7591935     t=   384423.5
Qu      97524 E=     -384.6508870879 steps=  740 RMS= 0.96821E-03 Markov E=    -390.7591935     t=   384426.3
Qu      97525 E=     -381.8801844725 steps=  583 RMS= 0.99618E-03 Markov E=    -390.7591935     t=   384428.4
Qu      97526 E=     -390.7587451501 steps=  675 RMS= 0.84158E-03 Markov E=    -390.7591935     t=   384430.9
Qu      97527 E=     -390.7146590683 steps=  672 RMS= 0.94386E-03 Markov E=    -390.7587452     t=   384433.4
Qu      97528 E=     -385.6627702884 steps=  638 RMS= 0.98121E-03 Markov E=    -390.7146591     t=   384435.8
Qu      97529 E=     -390.5599321826 steps=  699 RMS= 0.87203E-03 Markov E=    -390.7146591     t=   384438.4
Qu      97530 E=     -382.4380759447 steps=  594 RMS= 0.93328E-03 Markov E=    -390.5599322     t=   384440.5
Qu      97531 E=     -384.5345140391 steps=  684 RMS= 0.77398E-03 Markov E=    -390.5599322     t=   384443.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97532  did not converge
Qu      97532 E=  1740593.8557480480 steps= 7799 RMS= 0.32320E-01 Markov E=    -390.5599322     t=   384484.5
Qu      97533 E=     -386.7741553371 steps=  645 RMS= 0.94336E-03 Markov E=    -390.5599322     t=   384486.9
Qu      97534 E=     4018.6698147622 steps=  935 RMS= 0.82050E-03 Markov E=    -390.5599322     t=   384490.7
Qu      97535 E=     -385.1483041305 steps=  872 RMS= 0.95415E-03 Markov E=    -390.5599322     t=   384494.1
WARNING - Quench   97536  did not converge
Qu      97536 E=  1569379.7976038710 steps=10000 RMS= 0.24380     Markov E=    -390.5599322     t=   384544.9
Qu      97537 E=     4462.9332728823 steps=  927 RMS= 0.96021E-03 Markov E=    -390.5599322     t=   384548.7
Qu      97538 E=     -390.5604753362 steps=  676 RMS= 0.85335E-03 Markov E=    -390.5599322     t=   384551.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97539  did not converge
Qu      97539 E=     -375.8245924465 steps=  977 RMS= 0.31597E-01 Markov E=    -390.5604753     t=   384555.1
Qu      97540 E=     -377.7607852120 steps=  646 RMS= 0.93632E-03 Markov E=    -390.5604753     t=   384557.4
Qu      97541 E=     -390.5597912115 steps=  737 RMS= 0.75928E-03 Markov E=    -390.5604753     t=   384560.2
Qu      97542 E=     -385.0495148500 steps=  849 RMS= 0.99452E-03 Markov E=    -390.5597912     t=   384563.6
WARNING - Quench   97543  did not converge
Qu      97543 E=  1065729.9398502560 steps=10000 RMS= 0.90003     Markov E=    -390.5597912     t=   384613.8
Qu      97544 E=     -379.1657357254 steps=  728 RMS= 0.89626E-03 Markov E=    -390.5597912     t=   384616.4
Qu      97545 E=     -376.0372004668 steps=  959 RMS= 0.91113E-03 Markov E=    -390.5597912     t=   384620.2
Qu      97546 E=     -383.5285961251 steps=  801 RMS= 0.88793E-03 Markov E=    -390.5597912     t=   384623.5
Qu      97547 E=     -382.7644168031 steps=  852 RMS= 0.78127E-03 Markov E=    -390.5597912     t=   384627.0
Qu      97548 E=     -380.9784557471 steps=  651 RMS= 0.73255E-03 Markov E=    -390.5597912     t=   384629.4
Qu      97549 E=     -388.6132191110 steps=  739 RMS= 0.66950E-03 Markov E=    -390.5597912     t=   384632.2
Qu      97550 E=     -374.7531780722 steps=  886 RMS= 0.83431E-03 Markov E=    -390.5597912     t=   384635.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      97551 E=     -387.6370876466 steps=  690 RMS= 0.98142E-03 Markov E=    -390.5597912     t=   384638.3
Qu      97552 E=     -390.5599218278 steps=  844 RMS= 0.77857E-03 Markov E=    -390.5597912     t=   384641.7
Qu      97553 E=     -390.5599570621 steps=  798 RMS= 0.92222E-03 Markov E=    -390.5599218     t=   384644.8
Qu      97554 E=     -390.6377342491 steps=  758 RMS= 0.88064E-03 Markov E=    -390.5599571     t=   384647.7
Qu      97555 E=     -385.1704126333 steps=  689 RMS= 0.78056E-03 Markov E=    -390.6377342     t=   384650.3
Qu      97556 E=     -384.5204184805 steps= 1185 RMS= 0.76487E-03 Markov E=    -390.6377342     t=   384655.8
Qu      97557 E=     -370.2526674992 steps=  681 RMS= 0.80612E-03 Markov E=    -390.6377342     t=   384658.3
Qu      97558 E=     -390.5676995438 steps=  697 RMS= 0.97835E-03 Markov E=    -390.6377342     t=   384661.0
Qu      97559 E=     -390.5677460376 steps=  723 RMS= 0.72169E-03 Markov E=    -390.5676995     t=   384663.8
Qu      97560 E=     -390.5677171809 steps=  686 RMS= 0.87001E-03 Markov E=    -390.5677460     t=   384666.5
Qu      97561 E=     -390.4826325774 steps=  870 RMS= 0.98831E-03 Markov E=    -390.5677172     t=   384670.1
Qu      97562 E=     -389.8774035843 steps=  641 RMS= 0.72501E-03 Markov E=    -390.4826326     t=   384672.5
WARNING - Quench   97563  did not converge
Qu      97563 E=   942024.6743018533 steps=10000 RMS=  1.6814     Markov E=    -389.8774036     t=   384723.0
Qu      97564 E=     -374.7267150656 steps=  748 RMS= 0.89665E-03 Markov E=    -389.8774036     t=   384725.8
Qu      97565 E=     -390.4336454567 steps= 1040 RMS= 0.79316E-03 Markov E=    -389.8774036     t=   384730.1
Qu      97566 E=     -386.4733054971 steps=  911 RMS= 0.96162E-03 Markov E=    -390.4336455     t=   384734.0
Qu      97567 E=     -387.9913015734 steps=  866 RMS= 0.94114E-03 Markov E=    -390.4336455     t=   384737.4
Qu      97568 E=     -390.4333586885 steps=  545 RMS= 0.96932E-03 Markov E=    -390.4336455     t=   384739.3
Qu      97569 E=     -390.7587066850 steps=  592 RMS= 0.88149E-03 Markov E=    -390.4333587     t=   384741.4
Qu      97570 E=     -385.4030485241 steps=  659 RMS= 0.99286E-03 Markov E=    -390.7587067     t=   384743.8
Qu      97571 E=     -377.8679785478 steps=  810 RMS= 0.82960E-03 Markov E=    -390.7587067     t=   384746.9
Qu      97572 E=     -376.2841103622 steps= 1351 RMS= 0.95431E-03 Markov E=    -390.7587067     t=   384752.8
Qu      97573 E=     -384.8137215358 steps=  755 RMS= 0.76486E-03 Markov E=    -390.7587067     t=   384755.2
Qu      97574 E=     -382.4236235245 steps=  669 RMS= 0.94680E-03 Markov E=    -390.7587067     t=   384757.3
WARNING - Quench   97575  did not converge
Qu      97575 E=  1005616.3739531650 steps=10000 RMS= 0.80603     Markov E=    -390.7587067     t=   384798.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97576  did not converge
Qu      97576 E=   419769.4845752885 steps= 9398 RMS= 0.13290E-02 Markov E=    -390.7587067     t=   384838.5
Qu      97577 E=     1669.1621024929 steps=  946 RMS= 0.95062E-03 Markov E=    -390.7587067     t=   384841.8
Qu      97578 E=     -376.1427098621 steps=  989 RMS= 0.86355E-03 Markov E=    -390.7587067     t=   384845.0
Qu      97579 E=     4469.4469603032 steps=  838 RMS= 0.70755E-03 Markov E=    -390.7587067     t=   384847.7
Qu      97580 E=     -375.1167773091 steps= 1164 RMS= 0.85434E-03 Markov E=    -390.7587067     t=   384851.7
Qu      97581 E=     -379.6331050618 steps=  934 RMS= 0.67686E-03 Markov E=    -390.7587067     t=   384854.7
Qu      97582 E=     -382.1008449644 steps= 1092 RMS= 0.95958E-03 Markov E=    -390.7587067     t=   384858.6
Qu      97583 E=     -384.8139914412 steps= 1178 RMS= 0.89568E-03 Markov E=    -390.7587067     t=   384862.6
Qu      97584 E=     -372.8212456396 steps=  795 RMS= 0.92010E-03 Markov E=    -390.7587067     t=   384865.1
Qu      97585 E=     -390.4346126554 steps=  757 RMS= 0.98962E-03 Markov E=    -390.7587067     t=   384867.6
Qu      97586 E=     -375.8603254874 steps=  706 RMS= 0.97411E-03 Markov E=    -390.7587067     t=   384869.8
WARNING - Quench   97587  did not converge
Qu      97587 E=  1461632.8925117630 steps=10000 RMS= 0.81796     Markov E=    -390.7587067     t=   384911.2
Qu      97588 E=     -390.4943531111 steps=  841 RMS= 0.92126E-03 Markov E=    -390.7587067     t=   384914.1
Qu      97589 E=     -381.2253363982 steps=  821 RMS= 0.86498E-03 Markov E=    -390.4943531     t=   384916.9
Qu      97590 E=     -381.4826363885 steps=  782 RMS= 0.75241E-03 Markov E=    -390.4943531     t=   384919.5
Qu      97591 E=     -377.7684036661 steps=  929 RMS= 0.92770E-03 Markov E=    -390.4943531     t=   384922.5
Qu      97592 E=     -388.8999692734 steps=  826 RMS= 0.87144E-03 Markov E=    -390.4943531     t=   384925.2
Qu      97593 E=     -386.3268005607 steps=  822 RMS= 0.86180E-03 Markov E=    -390.4943531     t=   384928.1
Qu      97594 E=     -391.2656522925 steps=  448 RMS= 0.89936E-03 Markov E=    -390.4943531     t=   384929.3
Qu      97595 E=     -388.3358324643 steps=  745 RMS= 0.94798E-03 Markov E=    -391.2656523     t=   384931.8
Qu      97596 E=     3324.0382829090 steps= 1083 RMS= 0.74312E-03 Markov E=    -391.2656523     t=   384935.5
Qu      97597 E=     -380.1468182664 steps=  794 RMS= 0.77355E-03 Markov E=    -391.2656523     t=   384938.0
Qu      97598 E=     -393.3101367204 steps= 1127 RMS= 0.93098E-03 Markov E=    -391.2656523     t=   384942.1
Qu      97599 E=     -373.9182796549 steps=  709 RMS= 0.80411E-03 Markov E=    -393.3101367     t=   384944.3
Qu      97600 E=     -378.8932432246 steps=  955 RMS= 0.66196E-03 Markov E=    -393.3101367     t=   384947.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      97601 E=     -393.0671802686 steps= 1000 RMS= 0.99417E-03 Markov E=    -393.3101367     t=   384951.1
Qu      97602 E=     -385.1493720229 steps=  705 RMS= 0.86769E-03 Markov E=    -393.0671803     t=   384953.4
Qu      97603 E=     -388.3899403856 steps=  753 RMS= 0.89353E-03 Markov E=    -393.0671803     t=   384956.0
Qu      97604 E=     -387.8665022946 steps=  834 RMS= 0.95853E-03 Markov E=    -393.0671803     t=   384958.7
Qu      97605 E=     -386.2472712297 steps=  757 RMS= 0.62087E-03 Markov E=    -393.0671803     t=   384961.2
Qu      97606 E=     -384.6285447950 steps=  517 RMS= 0.94249E-03 Markov E=    -393.0671803     t=   384962.7
Qu      97607 E=     -389.3709436007 steps= 1081 RMS= 0.72058E-03 Markov E=    -393.0671803     t=   384966.5
Qu      97608 E=     -393.7625870257 steps=  670 RMS= 0.80524E-03 Markov E=    -393.0671803     t=   384968.6
Qu      97609 E=     -393.7625945205 steps=  647 RMS= 0.93531E-03 Markov E=    -393.7625870     t=   384970.7
Qu      97610 E=     -382.1444799734 steps=  886 RMS= 0.88840E-03 Markov E=    -393.7625945     t=   384973.6
Qu      97611 E=     -387.6403588732 steps=  753 RMS= 0.84656E-03 Markov E=    -393.7625945     t=   384976.0
Qu      97612 E=     -384.2476302248 steps=  590 RMS= 0.98391E-03 Markov E=    -393.7625945     t=   384977.9
Qu      97613 E=     -391.4217096289 steps=  714 RMS= 0.99096E-03 Markov E=    -393.7625945     t=   384980.1
Qu      97614 E=     -385.9646958786 steps=  897 RMS= 0.64616E-03 Markov E=    -393.7625945     t=   384983.2
Qu      97615 E=     -391.7479282678 steps=  637 RMS= 0.86778E-03 Markov E=    -393.7625945     t=   384985.3
WARNING - Quench   97616  did not converge
Qu      97616 E=   912835.1157976807 steps=10000 RMS=  5.0184     Markov E=    -393.7625945     t=   385028.6
Qu      97617 E=     -383.1933662232 steps=  810 RMS= 0.95878E-03 Markov E=    -393.7625945     t=   385031.3
WARNING - Quench   97618  did not converge
Qu      97618 E=   414175.4662230833 steps=10000 RMS= 0.89815     Markov E=    -393.7625945     t=   385074.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97619  did not converge
Qu      97619 E=   555427.2236124673 steps= 9639 RMS= 0.51250E-02 Markov E=    -393.7625945     t=   385115.5
Qu      97620 E=     -383.1445960914 steps=  900 RMS= 0.90807E-03 Markov E=    -393.7625945     t=   385118.7
Qu      97621 E=     -391.9868235773 steps=  749 RMS= 0.55181E-03 Markov E=    -393.7625945     t=   385121.2
Qu      97622 E=     -391.9867863935 steps=  597 RMS= 0.82959E-03 Markov E=    -393.7625945     t=   385123.1
Qu      97623 E=     -378.1919075072 steps=  941 RMS= 0.96143E-03 Markov E=    -393.7625945     t=   385126.2
Qu      97624 E=     -386.3849842656 steps=  782 RMS= 0.96702E-03 Markov E=    -393.7625945     t=   385128.7
Qu      97625 E=     -386.0172022914 steps=  796 RMS= 0.77356E-03 Markov E=    -393.7625945     t=   385131.3
Qu      97626 E=     -390.6703637861 steps=  672 RMS= 0.57566E-03 Markov E=    -393.7625945     t=   385133.5
Qu      97627 E=     -374.0062808218 steps=  850 RMS= 0.74157E-03 Markov E=    -390.6703638     t=   385136.1
Qu      97628 E=     -389.4288768080 steps=  652 RMS= 0.98697E-03 Markov E=    -390.6703638     t=   385138.3
Qu      97629 E=     -383.0108021528 steps=  670 RMS= 0.75433E-03 Markov E=    -390.6703638     t=   385140.5
Qu      97630 E=     -390.7924101487 steps=  463 RMS= 0.76941E-03 Markov E=    -390.6703638     t=   385141.7
Qu      97631 E=     -383.6014102651 steps= 1258 RMS= 0.72710E-03 Markov E=    -390.7924101     t=   385146.2
Qu      97632 E=     3291.7427340891 steps= 1093 RMS= 0.85578E-03 Markov E=    -390.7924101     t=   385150.1
Qu      97633 E=     -382.7649673695 steps=  622 RMS= 0.92744E-03 Markov E=    -390.7924101     t=   385152.1
Qu      97634 E=     -389.9347459711 steps=  927 RMS= 0.70185E-03 Markov E=    -390.7924101     t=   385155.3
Qu      97635 E=     -388.6657352695 steps=  798 RMS= 0.84614E-03 Markov E=    -389.9347460     t=   385158.1
Qu      97636 E=     -392.3876076519 steps=  494 RMS= 0.88282E-03 Markov E=    -389.9347460     t=   385159.5
Qu      97637 E=     -391.2591422524 steps=  777 RMS= 0.91554E-03 Markov E=    -392.3876077     t=   385162.2
Qu      97638 E=     -379.8326633316 steps=  486 RMS= 0.88950E-03 Markov E=    -391.2591423     t=   385163.5
Qu      97639 E=     -372.0156358737 steps=  664 RMS= 0.98627E-03 Markov E=    -391.2591423     t=   385165.7
Qu      97640 E=     -388.8786232504 steps=  506 RMS= 0.96290E-03 Markov E=    -391.2591423     t=   385167.2
Qu      97641 E=     -382.5702556427 steps=  610 RMS= 0.90035E-03 Markov E=    -388.8786233     t=   385169.1
Qu      97642 E=     -389.8771584969 steps=  910 RMS= 0.69797E-03 Markov E=    -388.8786233     t=   385172.2
WARNING - Quench   97643  did not converge
Qu      97643 E=   419334.8548478574 steps=10000 RMS= 0.61293E-01 Markov E=    -389.8771585     t=   385213.5
Qu      97644 E=     -394.2397243618 steps=  757 RMS= 0.57149E-03 Markov E=    -389.8771585     t=   385216.0
Qu      97645 E=     -390.4736719831 steps=  823 RMS= 0.76380E-03 Markov E=    -394.2397244     t=   385218.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97646  did not converge
Qu      97646 E=     -387.3993213040 steps=  995 RMS=  6.9041     Markov E=    -394.2397244     t=   385222.3
Qu      97647 E=     -394.3222529649 steps=  666 RMS= 0.66885E-03 Markov E=    -394.2397244     t=   385224.5
Qu      97648 E=     -388.0376982855 steps=  750 RMS= 0.87622E-03 Markov E=    -394.3222530     t=   385226.9
Qu      97649 E=     -383.4326368107 steps= 1061 RMS= 0.93990E-03 Markov E=    -394.3222530     t=   385230.5
Qu      97650 E=     -385.8689737202 steps=  578 RMS= 0.97481E-03 Markov E=    -394.3222530     t=   385232.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      97651 E=     5773.0512666164 steps=  747 RMS= 0.97102E-03 Markov E=    -394.3222530     t=   385234.9
Qu      97652 E=     -392.3824036016 steps=  848 RMS= 0.99190E-03 Markov E=    -394.3222530     t=   385237.8
Qu      97653 E=     -394.3200971851 steps=  564 RMS= 0.85625E-03 Markov E=    -394.3222530     t=   385239.6
Qu      97654 E=     -382.4471088612 steps=  648 RMS= 0.74249E-03 Markov E=    -394.3200972     t=   385241.7
Qu      97655 E=     -394.3200901487 steps=  809 RMS= 0.74567E-03 Markov E=    -394.3200972     t=   385244.5
Qu      97656 E=     -380.9399132824 steps=  818 RMS= 0.82456E-03 Markov E=    -394.3200901     t=   385247.2
Qu      97657 E=     -387.0545240844 steps=  833 RMS= 0.74705E-03 Markov E=    -394.3200901     t=   385250.1
Qu      97658 E=     -394.3200899245 steps=  582 RMS= 0.71115E-03 Markov E=    -394.3200901     t=   385251.9
Qu      97659 E=     -385.7621206138 steps= 1177 RMS= 0.94010E-03 Markov E=    -394.3200899     t=   385256.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97660  did not converge
Qu      97660 E=   415781.3945925476 steps= 8553 RMS= 0.18386E-02 Markov E=    -394.3200899     t=   385293.6
Qu      97661 E=     -394.3200472549 steps=  610 RMS= 0.87465E-03 Markov E=    -394.3200899     t=   385295.5
Qu      97662 E=     -394.3200636478 steps=  497 RMS= 0.93018E-03 Markov E=    -394.3200473     t=   385297.0
Qu      97663 E=     -393.5478132691 steps=  783 RMS= 0.73198E-03 Markov E=    -394.3200636     t=   385299.7
Qu      97664 E=     -385.8721990581 steps=  924 RMS= 0.68063E-03 Markov E=    -394.3200636     t=   385302.7
Qu      97665 E=     -378.1492068637 steps=  942 RMS= 0.95642E-03 Markov E=    -394.3200636     t=   385306.0
Qu      97666 E=     -394.3200631561 steps=  498 RMS= 0.78153E-03 Markov E=    -394.3200636     t=   385307.5
Qu      97667 E=     -390.9075675585 steps=  832 RMS= 0.96148E-03 Markov E=    -394.3200632     t=   385310.4
Qu      97668 E=     -388.8446816994 steps=  874 RMS= 0.96855E-03 Markov E=    -394.3200632     t=   385313.3
Qu      97669 E=     -392.1464223676 steps=  470 RMS= 0.98443E-03 Markov E=    -394.3200632     t=   385314.7
Qu      97670 E=     -375.4528435214 steps=  709 RMS= 0.80264E-03 Markov E=    -394.3200632     t=   385317.0
Qu      97671 E=     -388.7749349667 steps=  480 RMS= 0.86499E-03 Markov E=    -394.3200632     t=   385318.4
Qu      97672 E=     -389.8082895825 steps=  938 RMS= 0.89107E-03 Markov E=    -394.3200632     t=   385321.7
Qu      97673 E=     -383.8480264470 steps=  808 RMS= 0.83965E-03 Markov E=    -389.8082896     t=   385324.4
Qu      97674 E=     -385.7147736303 steps=  583 RMS= 0.95963E-03 Markov E=    -389.8082896     t=   385326.1
Qu      97675 E=     -390.4113517864 steps=  549 RMS= 0.95591E-03 Markov E=    -389.8082896     t=   385327.8
Qu      97676 E=     -388.1676306726 steps=  684 RMS= 0.98342E-03 Markov E=    -390.4113518     t=   385330.0
Qu      97677 E=     -391.8304604825 steps=  474 RMS= 0.84672E-03 Markov E=    -390.4113518     t=   385331.4
Qu      97678 E=     -387.6278761181 steps=  538 RMS= 0.98729E-03 Markov E=    -391.8304605     t=   385333.0
Qu      97679 E=     -388.7076498355 steps=  774 RMS= 0.81809E-03 Markov E=    -391.8304605     t=   385335.5
Qu      97680 E=     -390.3164443804 steps= 1211 RMS= 0.70507E-03 Markov E=    -388.7076498     t=   385339.9
Qu      97681 E=     -394.0227667854 steps=  763 RMS= 0.85675E-03 Markov E=    -390.3164444     t=   385342.6
Qu      97682 E=     -382.6134212726 steps=  601 RMS= 0.90005E-03 Markov E=    -394.0227668     t=   385344.4
Qu      97683 E=     -378.5413492087 steps=  653 RMS= 0.97660E-03 Markov E=    -394.0227668     t=   385346.5
Qu      97684 E=     -394.0226789334 steps=  409 RMS= 0.87466E-03 Markov E=    -394.0227668     t=   385347.6
Qu      97685 E=     -394.6462200619 steps=  771 RMS= 0.89220E-03 Markov E=    -394.0226789     t=   385350.3
Qu      97686 E=     -393.4973654479 steps=  644 RMS= 0.91550E-03 Markov E=    -394.6462201     t=   385352.4
Qu      97687 E=     -394.6462823200 steps=  490 RMS= 0.82961E-03 Markov E=    -394.6462201     t=   385353.8
Qu      97688 E=     -381.5914845983 steps= 1538 RMS= 0.76163E-03 Markov E=    -394.6462823     t=   385359.8
Qu      97689 E=     -388.1502067963 steps=  774 RMS= 0.65282E-03 Markov E=    -394.6462823     t=   385362.4
Qu      97690 E=     -395.2254637263 steps=  585 RMS= 0.99919E-03 Markov E=    -394.6462823     t=   385364.3
Qu      97691 E=     -388.0187677650 steps=  665 RMS= 0.99475E-03 Markov E=    -395.2254637     t=   385366.5
Qu      97692 E=     -389.1781921165 steps=  664 RMS= 0.99233E-03 Markov E=    -395.2254637     t=   385368.6
Qu      97693 E=     -391.8531096599 steps=  719 RMS= 0.86302E-03 Markov E=    -395.2254637     t=   385371.1
Qu      97694 E=     -379.2094221407 steps=  820 RMS= 0.94853E-03 Markov E=    -395.2254637     t=   385373.7
Qu      97695 E=     -387.3217325067 steps=  783 RMS= 0.77443E-03 Markov E=    -395.2254637     t=   385376.3
Qu      97696 E=     -393.5910322519 steps=  906 RMS= 0.99151E-03 Markov E=    -395.2254637     t=   385379.5
Qu      97697 E=     -388.7810872394 steps=  668 RMS= 0.92263E-03 Markov E=    -393.5910323     t=   385381.7
Qu      97698 E=     -383.9254978673 steps=  600 RMS= 0.87894E-03 Markov E=    -393.5910323     t=   385383.5
Qu      97699 E=     -388.7406707388 steps=  409 RMS= 0.81765E-03 Markov E=    -393.5910323     t=   385384.6
Qu      97700 E=     -387.3977325934 steps=  764 RMS= 0.86557E-03 Markov E=    -393.5910323     t=   385387.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      97701 E=     -393.5911345893 steps=  493 RMS= 0.96180E-03 Markov E=    -393.5910323     t=   385388.6
Qu      97702 E=     -385.3476522028 steps=  744 RMS= 0.98977E-03 Markov E=    -393.5911346     t=   385391.1
Qu      97703 E=     -393.5911672546 steps=  593 RMS= 0.95364E-03 Markov E=    -393.5911346     t=   385393.0
Qu      97704 E=     -392.8562419837 steps=  457 RMS= 0.69765E-03 Markov E=    -393.5911673     t=   385394.3
Qu      97705 E=     -389.8780294784 steps=  587 RMS= 0.91230E-03 Markov E=    -392.8562420     t=   385396.1
Qu      97706 E=     -392.9737029433 steps=  997 RMS= 0.79194E-03 Markov E=    -392.8562420     t=   385399.7
Qu      97707 E=     -386.7614398645 steps=  769 RMS= 0.77670E-03 Markov E=    -392.9737029     t=   385402.4
Qu      97708 E=     3273.7110060133 steps=  750 RMS= 0.97498E-03 Markov E=    -392.9737029     t=   385404.9
Qu      97709 E=     -384.1110653960 steps=  680 RMS= 0.80449E-03 Markov E=    -392.9737029     t=   385407.2
Qu      97710 E=     -389.8789486019 steps=  481 RMS= 0.96527E-03 Markov E=    -392.9737029     t=   385408.6
Qu      97711 E=     -383.6376731468 steps=  966 RMS= 0.58023E-03 Markov E=    -392.9737029     t=   385412.0
Qu      97712 E=     -389.3895585615 steps=  721 RMS= 0.92087E-03 Markov E=    -392.9737029     t=   385414.4
Qu      97713 E=     -379.5460660783 steps=  589 RMS= 0.99038E-03 Markov E=    -392.9737029     t=   385416.2
Qu      97714 E=     -385.1382599675 steps=  962 RMS= 0.74915E-03 Markov E=    -392.9737029     t=   385419.6
Qu      97715 E=     -380.3055592116 steps=  670 RMS= 0.93172E-03 Markov E=    -392.9737029     t=   385421.8
Qu      97716 E=     -383.7968696756 steps=  836 RMS= 0.87562E-03 Markov E=    -392.9737029     t=   385424.6
Qu      97717 E=     -384.7682399209 steps=  948 RMS= 0.81535E-03 Markov E=    -392.9737029     t=   385428.1
Qu      97718 E=     -388.5578058597 steps=  792 RMS= 0.86832E-03 Markov E=    -392.9737029     t=   385430.9
Qu      97719 E=     -388.0426398072 steps=  485 RMS= 0.93558E-03 Markov E=    -392.9737029     t=   385432.3
Qu      97720 E=     -388.2547753213 steps=  603 RMS= 0.75213E-03 Markov E=    -392.9737029     t=   385434.2
Qu      97721 E=     -394.1331587995 steps=  662 RMS= 0.81753E-03 Markov E=    -392.9737029     t=   385436.4
Qu      97722 E=     -392.4998375094 steps=  638 RMS= 0.81755E-03 Markov E=    -394.1331588     t=   385438.4
Qu      97723 E=     -390.2133740604 steps=  615 RMS= 0.86848E-03 Markov E=    -392.4998375     t=   385440.3
Qu      97724 E=     -385.0162353225 steps=  823 RMS= 0.51397E-03 Markov E=    -392.4998375     t=   385443.0
Qu      97725 E=     -384.0788623922 steps=  692 RMS= 0.91779E-03 Markov E=    -392.4998375     t=   385445.2
Qu      97726 E=     -395.5752621411 steps=  560 RMS= 0.81912E-03 Markov E=    -392.4998375     t=   385446.9
Qu      97727 E=     -387.2990034480 steps= 1128 RMS= 0.55893E-03 Markov E=    -395.5752621     t=   385450.7
Qu      97728 E=     -385.6927087715 steps=  749 RMS= 0.90048E-03 Markov E=    -395.5752621     t=   385453.1
Qu      97729 E=     -391.2309248165 steps=  782 RMS= 0.98882E-03 Markov E=    -395.5752621     t=   385455.7
Qu      97730 E=     -387.7737824338 steps=  698 RMS= 0.87256E-03 Markov E=    -395.5752621     t=   385457.9
Qu      97731 E=     -388.3149732513 steps=  706 RMS= 0.67384E-03 Markov E=    -395.5752621     t=   385460.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97732  did not converge
Qu      97732 E=   416898.3942265068 steps= 7531 RMS= 0.51170E-02 Markov E=    -395.5752621     t=   385493.0
Qu      97733 E=     -396.5348015019 steps=  717 RMS= 0.81677E-03 Markov E=    -395.5752621     t=   385495.4
Qu      97734 E=     -396.3024166191 steps=  557 RMS= 0.68647E-03 Markov E=    -396.5348015     t=   385497.1
Qu      97735 E=     -390.0763808201 steps=  632 RMS= 0.92353E-03 Markov E=    -396.3024166     t=   385499.1
Qu      97736 E=     -396.3024226885 steps=  503 RMS= 0.78693E-03 Markov E=    -396.3024166     t=   385500.6
Qu      97737 E=     -369.6117961617 steps=  768 RMS= 0.97642E-03 Markov E=    -396.3024227     t=   385502.9
WARNING - Quench   97738  did not converge
Qu      97738 E=  1060668.9463404850 steps=10000 RMS= 0.81753     Markov E=    -396.3024227     t=   385545.9
Qu      97739 E=     -386.4797835348 steps=  968 RMS= 0.96011E-03 Markov E=    -396.3024227     t=   385549.2
Qu      97740 E=     -377.9298762160 steps=  581 RMS= 0.94705E-03 Markov E=    -396.3024227     t=   385551.0
Qu      97741 E=     4555.3738906815 steps=  803 RMS= 0.56189E-03 Markov E=    -396.3024227     t=   385553.7
Qu      97742 E=     -365.7786039508 steps= 1021 RMS= 0.80894E-03 Markov E=    -396.3024227     t=   385557.4
Qu      97743 E=     -396.3069013811 steps=  708 RMS= 0.89710E-03 Markov E=    -396.3024227     t=   385559.7
Qu      97744 E=     -391.1149196300 steps=  695 RMS= 0.94773E-03 Markov E=    -396.3069014     t=   385562.1
Qu      97745 E=     -379.3771250532 steps=  653 RMS= 0.90277E-03 Markov E=    -396.3069014     t=   385564.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97746  did not converge
Qu      97746 E=   414520.3450833463 steps= 7922 RMS= 0.33212E-02 Markov E=    -396.3069014     t=   385598.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97747  did not converge
Qu      97747 E=     -396.3176857776 steps=  978 RMS= 0.56360E-01 Markov E=    -396.3069014     t=   385602.4
Qu      97748 E=     -389.6784975202 steps=  648 RMS= 0.91925E-03 Markov E=    -396.3176858     t=   385604.5
Qu      97749 E=     -396.3023200152 steps=  969 RMS= 0.90968E-03 Markov E=    -396.3176858     t=   385608.0
Qu      97750 E=     -389.3351973173 steps=  722 RMS= 0.94405E-03 Markov E=    -396.3023200     t=   385610.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu      97751 E=     -387.2241139107 steps= 1637 RMS= 0.94840E-03 Markov E=    -396.3023200     t=   385616.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97752  did not converge
Qu      97752 E=     -386.7153998775 steps=  991 RMS= 0.92652E-01 Markov E=    -396.3023200     t=   385619.4
Qu      97753 E=     2097.4333427780 steps= 1175 RMS= 0.81161E-03 Markov E=    -396.3023200     t=   385623.6
Qu      97754 E=     -393.1739866186 steps=  963 RMS= 0.75797E-03 Markov E=    -396.3023200     t=   385627.0
Qu      97755 E=     -390.0763195289 steps=  613 RMS= 0.78541E-03 Markov E=    -396.3023200     t=   385629.0
Qu      97756 E=     -387.2259084532 steps=  706 RMS= 0.96851E-03 Markov E=    -396.3023200     t=   385631.3
Qu      97757 E=     -391.4457636579 steps= 1025 RMS= 0.94006E-03 Markov E=    -396.3023200     t=   385635.0
Qu      97758 E=     -397.0191083495 steps=  446 RMS= 0.86914E-03 Markov E=    -396.3023200     t=   385636.2
WARNING - Quench   97759  did not converge
Qu      97759 E=  1971069.9526959770 steps=10000 RMS=  2.0879     Markov E=    -397.0191083     t=   385680.6
Qu      97760 E=     -393.6972465534 steps=  543 RMS= 0.87154E-03 Markov E=    -397.0191083     t=   385682.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97761  did not converge
Qu      97761 E=     -397.0659268448 steps=  996 RMS= 0.14237E-01 Markov E=    -397.0191083     t=   385686.9
Qu      97762 E=     -378.8177754381 steps=  762 RMS= 0.87347E-03 Markov E=    -397.0659268     t=   385689.8
Qu      97763 E=     -383.9243962867 steps=  828 RMS= 0.65288E-03 Markov E=    -397.0659268     t=   385693.2
Qu      97764 E=     -389.2966961199 steps=  762 RMS= 0.98265E-03 Markov E=    -397.0659268     t=   385696.3
Qu      97765 E=     -386.3995997912 steps=  987 RMS= 0.59173E-03 Markov E=    -397.0659268     t=   385700.5
Qu      97766 E=     -370.4708874447 steps=  703 RMS= 0.64761E-03 Markov E=    -397.0659268     t=   385703.2
Qu      97767 E=     -380.8826718074 steps=  493 RMS= 0.94708E-03 Markov E=    -397.0659268     t=   385704.8
Qu      97768 E=     -396.9882743860 steps=  750 RMS= 0.80305E-03 Markov E=    -397.0659268     t=   385707.7
Qu      97769 E=     -390.5743462059 steps=  713 RMS= 0.93366E-03 Markov E=    -396.9882744     t=   385710.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97770  did not converge
Qu      97770 E=     -388.3864978103 steps=  993 RMS= 0.64128E-02 Markov E=    -396.9882744     t=   385714.9
Qu      97771 E=     -378.0873964320 steps=  797 RMS= 0.36483E-03 Markov E=    -396.9882744     t=   385717.8
Qu      97772 E=     -386.3329949762 steps= 1254 RMS= 0.96933E-03 Markov E=    -396.9882744     t=   385723.4
WARNING - Quench   97773  did not converge
Qu      97773 E=   991608.6721397652 steps=10000 RMS=  2.8174     Markov E=    -396.9882744     t=   385777.5
Qu      97774 E=     -377.5996469607 steps=  904 RMS= 0.72556E-03 Markov E=    -396.9882744     t=   385781.2
Qu      97775 E=     -373.9675817131 steps=  755 RMS= 0.81066E-03 Markov E=    -396.9882744     t=   385784.1
Qu      97776 E=     -397.0190710827 steps=  424 RMS= 0.99225E-03 Markov E=    -396.9882744     t=   385785.4
Qu      97777 E=     -386.6368504222 steps=  691 RMS= 0.98603E-03 Markov E=    -397.0190711     t=   385788.1
Qu      97778 E=     -394.0841316684 steps=  613 RMS= 0.92413E-03 Markov E=    -397.0190711     t=   385790.3
Qu      97779 E=     -396.7991047287 steps=  725 RMS= 0.98308E-03 Markov E=    -397.0190711     t=   385793.2
Qu      97780 E=     -396.7990525382 steps=  373 RMS= 0.93951E-03 Markov E=    -396.7991047     t=   385794.2
Qu      97781 E=     -385.0286323186 steps=  747 RMS= 0.87445E-03 Markov E=    -396.7990525     t=   385797.1
Qu      97782 E=     -373.9786056813 steps=  922 RMS= 0.97677E-03 Markov E=    -396.7990525     t=   385800.8
Qu      97783 E=     -380.4120815003 steps= 1519 RMS= 0.88584E-03 Markov E=    -396.7990525     t=   385807.6
Qu      97784 E=     -374.6704010787 steps= 1235 RMS= 0.94630E-03 Markov E=    -396.7990525     t=   385812.6
Qu      97785 E=     -393.6106919734 steps=  734 RMS= 0.99683E-03 Markov E=    -396.7990525     t=   385815.4
Qu      97786 E=     -397.0191153001 steps=  515 RMS= 0.88316E-03 Markov E=    -396.7990525     t=   385817.2
Qu      97787 E=     -390.5711442107 steps=  806 RMS= 0.65166E-03 Markov E=    -397.0191153     t=   385820.4
Qu      97788 E=     -396.7990122140 steps=  698 RMS= 0.99003E-03 Markov E=    -397.0191153     t=   385823.1
Qu      97789 E=     -377.3068658641 steps= 1323 RMS= 0.84739E-03 Markov E=    -396.7990122     t=   385828.8
Qu      97790 E=     -387.9107215025 steps=  898 RMS= 0.94981E-03 Markov E=    -396.7990122     t=   385832.5
Qu      97791 E=     -383.3352159641 steps=  558 RMS= 0.96680E-03 Markov E=    -396.7990122     t=   385834.4
Qu      97792 E=     -390.5690409779 steps=  684 RMS= 0.89133E-03 Markov E=    -396.7990122     t=   385837.1
Qu      97793 E=     -384.0584255523 steps= 1371 RMS= 0.66435E-03 Markov E=    -396.7990122     t=   385843.1
Qu      97794 E=     -396.1843268885 steps=  810 RMS= 0.86505E-03 Markov E=    -396.7990122     t=   385846.4
Qu      97795 E=     -386.4224876585 steps= 1045 RMS= 0.86652E-03 Markov E=    -396.7990122     t=   385850.9
Qu      97796 E=     -392.7417739617 steps= 1079 RMS= 0.80265E-03 Markov E=    -396.7990122     t=   385855.6
Qu      97797 E=     -391.1886977295 steps=  746 RMS= 0.87143E-03 Markov E=    -396.7990122     t=   385858.6
Qu      97798 E=     -397.0191431708 steps= 1126 RMS= 0.95352E-03 Markov E=    -396.7990122     t=   385863.6
Qu      97799 E=     -389.4770844632 steps=  767 RMS= 0.90931E-03 Markov E=    -397.0191432     t=   385866.7
Qu      97800 E=     -389.1805425933 steps=  579 RMS= 0.84615E-03 Markov E=    -397.0191432     t=   385868.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      97801 E=     -397.0190847939 steps=  485 RMS= 0.83718E-03 Markov E=    -397.0191432     t=   385870.4
Qu      97802 E=     -397.0191138630 steps=  607 RMS= 0.69876E-03 Markov E=    -397.0190848     t=   385872.7
Qu      97803 E=     -397.0287681437 steps=  855 RMS= 0.67428E-03 Markov E=    -397.0191139     t=   385876.3
Qu      97804 E=     -391.4100346671 steps=  809 RMS= 0.61371E-03 Markov E=    -397.0287681     t=   385879.6
Qu      97805 E=     -392.5781478226 steps=  894 RMS= 0.93548E-03 Markov E=    -397.0287681     t=   385883.3
Qu      97806 E=     -397.0190996564 steps=  598 RMS= 0.90358E-03 Markov E=    -397.0287681     t=   385885.5
Qu      97807 E=     -390.7880982180 steps=  557 RMS= 0.88566E-03 Markov E=    -397.0190997     t=   385887.4
Qu      97808 E=     -397.0190901969 steps=  501 RMS= 0.71753E-03 Markov E=    -397.0190997     t=   385889.1
Qu      97809 E=     -368.0467281761 steps=  685 RMS= 0.86634E-03 Markov E=    -397.0190902     t=   385891.6
Qu      97810 E=     -397.0190743732 steps=  422 RMS= 0.99521E-03 Markov E=    -397.0190902     t=   385892.9
Qu      97811 E=     -388.2691141788 steps=  662 RMS= 0.77608E-03 Markov E=    -397.0190744     t=   385895.4
Qu      97812 E=     -388.3859551000 steps=  893 RMS= 0.82237E-03 Markov E=    -397.0190744     t=   385899.0
Qu      97813 E=     -397.0191229025 steps=  510 RMS= 0.78208E-03 Markov E=    -397.0190744     t=   385900.8
Qu      97814 E=     -392.5842247223 steps=  768 RMS= 0.98964E-03 Markov E=    -397.0191229     t=   385903.9
Qu      97815 E=     -380.8970166767 steps=  742 RMS= 0.89166E-03 Markov E=    -397.0191229     t=   385906.8
Qu      97816 E=     -393.6094706944 steps=  705 RMS= 0.84676E-03 Markov E=    -397.0191229     t=   385909.5
Qu      97817 E=     -391.1894205569 steps=  722 RMS= 0.80264E-03 Markov E=    -397.0191229     t=   385912.3
Qu      97818 E=     -388.3864916068 steps=  636 RMS= 0.92833E-03 Markov E=    -397.0191229     t=   385914.7
Qu      97819 E=     -385.6899264785 steps=  766 RMS= 0.91308E-03 Markov E=    -397.0191229     t=   385917.8
Qu      97820 E=     -397.0190404671 steps=  798 RMS= 0.77300E-03 Markov E=    -397.0191229     t=   385921.0
Qu      97821 E=     -397.0191461098 steps=  607 RMS= 0.81874E-03 Markov E=    -397.0190405     t=   385923.2
Qu      97822 E=     -386.5533373950 steps=  579 RMS= 0.87288E-03 Markov E=    -397.0191461     t=   385925.3
Qu      97823 E=     -396.3208585365 steps=  551 RMS= 0.83918E-03 Markov E=    -397.0191461     t=   385927.2
Qu      97824 E=     -395.9945546042 steps=  572 RMS= 0.82540E-03 Markov E=    -396.3208585     t=   385929.3
Qu      97825 E=     -375.6869816576 steps= 1114 RMS= 0.64527E-03 Markov E=    -395.9945546     t=   385933.9
Qu      97826 E=     -386.8100690283 steps=  879 RMS= 0.43873E-03 Markov E=    -395.9945546     t=   385937.4
Qu      97827 E=     -388.5091784255 steps=  751 RMS= 0.83962E-03 Markov E=    -395.9945546     t=   385940.2
Qu      97828 E=     -389.5901787676 steps=  581 RMS= 0.78375E-03 Markov E=    -395.9945546     t=   385942.3
Qu      97829 E=     -392.2110251758 steps=  481 RMS= 0.77861E-03 Markov E=    -395.9945546     t=   385943.8
Qu      97830 E=     -386.2774921133 steps=  702 RMS= 0.71488E-03 Markov E=    -395.9945546     t=   385946.6
Qu      97831 E=     -395.9946357316 steps=  594 RMS= 0.97111E-03 Markov E=    -395.9945546     t=   385948.7
Qu      97832 E=     -393.5054046002 steps=  855 RMS= 0.82720E-03 Markov E=    -395.9946357     t=   385952.2
Qu      97833 E=     -385.1556752923 steps=  641 RMS= 0.80650E-03 Markov E=    -395.9946357     t=   385954.5
Qu      97834 E=     -392.0867387078 steps=  814 RMS= 0.95581E-03 Markov E=    -395.9946357     t=   385957.7
Qu      97835 E=     -383.0964578665 steps=  696 RMS= 0.80976E-03 Markov E=    -395.9946357     t=   385960.3
Qu      97836 E=     -378.7865781919 steps=  632 RMS= 0.80202E-03 Markov E=    -395.9946357     t=   385962.5
Qu      97837 E=     -376.6286378764 steps=  811 RMS= 0.93430E-03 Markov E=    -395.9946357     t=   385965.8
Qu      97838 E=     -392.8926098119 steps=  627 RMS= 0.85972E-03 Markov E=    -395.9946357     t=   385968.0
Qu      97839 E=     -388.4423676597 steps=  952 RMS= 0.97428E-03 Markov E=    -395.9946357     t=   385971.9
Qu      97840 E=     -388.4189354025 steps=  764 RMS= 0.91980E-03 Markov E=    -395.9946357     t=   385974.8
Qu      97841 E=     -373.9768574632 steps=  731 RMS= 0.97905E-03 Markov E=    -395.9946357     t=   385977.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97842  did not converge
Qu      97842 E=   405589.3860344454 steps= 7390 RMS= 0.10650E-01 Markov E=    -395.9946357     t=   386017.3
Qu      97843 E=     -395.9070476665 steps=  614 RMS= 0.78307E-03 Markov E=    -395.9946357     t=   386019.6
Qu      97844 E=     -393.2095215682 steps=  776 RMS= 0.63321E-03 Markov E=    -395.9070477     t=   386022.6
Qu      97845 E=     -389.6619927243 steps=  799 RMS= 0.94332E-03 Markov E=    -395.9070477     t=   386025.8
Qu      97846 E=     -395.9069602265 steps=  408 RMS= 0.76809E-03 Markov E=    -395.9070477     t=   386027.0
Qu      97847 E=     -395.9078967794 steps=  527 RMS= 0.96688E-03 Markov E=    -395.9069602     t=   386028.8
Qu      97848 E=     -385.0898557220 steps=  741 RMS= 0.79969E-03 Markov E=    -395.9078968     t=   386031.5
Qu      97849 E=     -395.5537079434 steps=  489 RMS= 0.94163E-03 Markov E=    -395.9078968     t=   386033.1
Qu      97850 E=     -383.4598186796 steps=  958 RMS= 0.83677E-03 Markov E=    -395.9078968     t=   386037.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      97851 E=     -373.3852081879 steps=  632 RMS= 0.81417E-03 Markov E=    -395.9078968     t=   386039.4
WARNING - Quench   97852  did not converge
Qu      97852 E=  1008272.3831193420 steps=10000 RMS=  1.5346     Markov E=    -395.9078968     t=   386092.6
WARNING - Quench   97853  did not converge
Qu      97853 E= 13334432.8022550300 steps=10000 RMS=  152.53     Markov E=    -395.9078968     t=   386151.1
Qu      97854 E=     -389.5788370140 steps=  676 RMS= 0.96890E-03 Markov E=    -395.9078968     t=   386153.7
Qu      97855 E=     -384.7986693027 steps=  715 RMS= 0.82964E-03 Markov E=    -395.9078968     t=   386156.5
Qu      97856 E=     -392.2797480815 steps=  684 RMS= 0.89217E-03 Markov E=    -395.9078968     t=   386159.2
Qu      97857 E=     -395.9070398017 steps=  462 RMS= 0.87132E-03 Markov E=    -395.9078968     t=   386160.6
Qu      97858 E=     -380.4802418099 steps=  675 RMS= 0.79543E-03 Markov E=    -395.9070398     t=   386163.2
Qu      97859 E=     -392.9639585771 steps=  662 RMS= 0.92446E-03 Markov E=    -395.9070398     t=   386165.6
Qu      97860 E=     -389.4215428934 steps=  499 RMS= 0.79501E-03 Markov E=    -395.9070398     t=   386167.2
Qu      97861 E=     -395.9956057427 steps=  881 RMS= 0.90143E-03 Markov E=    -395.9070398     t=   386170.9
Qu      97862 E=     -395.9944887310 steps=  457 RMS= 0.87671E-03 Markov E=    -395.9956057     t=   386172.3
Qu      97863 E=     -389.5901126223 steps=  652 RMS= 0.80956E-03 Markov E=    -395.9944887     t=   386174.8
Qu      97864 E=     -395.9070621696 steps=  568 RMS= 0.73397E-03 Markov E=    -395.9944887     t=   386176.8
Qu      97865 E=     -388.6043343899 steps=  698 RMS= 0.99885E-03 Markov E=    -395.9070622     t=   386179.5
Qu      97866 E=     -389.6797117489 steps=  874 RMS= 0.81595E-03 Markov E=    -395.9070622     t=   386183.1
Qu      97867 E=     -388.4916617209 steps=  809 RMS= 0.79725E-03 Markov E=    -395.9070622     t=   386186.4
Qu      97868 E=     -390.2821909682 steps=  815 RMS= 0.71068E-03 Markov E=    -395.9070622     t=   386189.6
Qu      97869 E=     -385.1450480398 steps=  715 RMS= 0.73800E-03 Markov E=    -395.9070622     t=   386192.4
Qu      97870 E=     -395.9070251032 steps=  614 RMS= 0.97630E-03 Markov E=    -395.9070622     t=   386194.7
Qu      97871 E=     -385.8609586772 steps=  864 RMS= 0.75402E-03 Markov E=    -395.9070251     t=   386198.2
Qu      97872 E=     -387.5272369048 steps=  624 RMS= 0.91474E-03 Markov E=    -395.9070251     t=   386200.4
Qu      97873 E=     -395.9070068075 steps=  561 RMS= 0.79086E-03 Markov E=    -395.9070251     t=   386202.4
Qu      97874 E=     -385.2058703502 steps=  734 RMS= 0.67327E-03 Markov E=    -395.9070068     t=   386205.1
Qu      97875 E=     -381.9819863512 steps=  726 RMS= 0.91380E-03 Markov E=    -395.9070068     t=   386208.0
Qu      97876 E=     -378.5576688229 steps=  833 RMS= 0.62801E-03 Markov E=    -395.9070068     t=   386211.2
Qu      97877 E=     -392.0869170923 steps=  821 RMS= 0.86591E-03 Markov E=    -395.9070068     t=   386214.5
Qu      97878 E=     -376.5221862999 steps=  859 RMS= 0.86484E-03 Markov E=    -395.9070068     t=   386217.8
Qu      97879 E=     -392.8924306618 steps=  822 RMS= 0.99665E-03 Markov E=    -395.9070068     t=   386221.1
Qu      97880 E=     -395.9070448369 steps=  586 RMS= 0.95236E-03 Markov E=    -395.9070068     t=   386223.2
Qu      97881 E=     -376.5866828026 steps= 1105 RMS= 0.82728E-03 Markov E=    -395.9070448     t=   386227.8
Qu      97882 E=     -395.9069954120 steps=  454 RMS= 0.89451E-03 Markov E=    -395.9070448     t=   386229.2
Qu      97883 E=     -395.6465239326 steps=  735 RMS= 0.60907E-03 Markov E=    -395.9069954     t=   386232.2
Qu      97884 E=     -380.8704936293 steps=  661 RMS= 0.76328E-03 Markov E=    -395.6465239     t=   386234.6
Qu      97885 E=     -386.6443970975 steps=  640 RMS= 0.81116E-03 Markov E=    -395.6465239     t=   386236.9
Qu      97886 E=     -395.6450765743 steps=  578 RMS= 0.74780E-03 Markov E=    -395.6465239     t=   386239.0
Qu      97887 E=     -385.3921248765 steps=  731 RMS= 0.99087E-03 Markov E=    -395.6450766     t=   386241.8
Qu      97888 E=     -395.6450555329 steps=  567 RMS= 0.88873E-03 Markov E=    -395.6450766     t=   386243.9
Qu      97889 E=     -386.1170912748 steps=  654 RMS= 0.56937E-03 Markov E=    -395.6450555     t=   386246.3
Qu      97890 E=     -386.2143516252 steps= 1020 RMS= 0.97749E-03 Markov E=    -395.6450555     t=   386250.6
Qu      97891 E=     -391.3976622971 steps= 1275 RMS= 0.84135E-03 Markov E=    -395.6450555     t=   386256.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97892  did not converge
Qu      97892 E=   417809.8660370691 steps= 6607 RMS= 0.30884E-02 Markov E=    -395.6450555     t=   386291.8
Qu      97893 E=     -376.6675309992 steps=  683 RMS= 0.88510E-03 Markov E=    -395.6450555     t=   386294.5
Qu      97894 E=     -395.6450166059 steps=  423 RMS= 0.95408E-03 Markov E=    -395.6450555     t=   386295.8
WARNING - Quench   97895  did not converge
Qu      97895 E=   429074.6963052599 steps=10000 RMS= 0.29619E-01 Markov E=    -395.6450166     t=   386349.6
Qu      97896 E=     -393.2174137484 steps=  734 RMS= 0.93978E-03 Markov E=    -395.6450166     t=   386352.5
Qu      97897 E=     -393.2174086572 steps=  511 RMS= 0.94798E-03 Markov E=    -393.2174137     t=   386354.3
Qu      97898 E=     -388.1200837871 steps=  882 RMS= 0.76565E-03 Markov E=    -393.2174087     t=   386357.9
Qu      97899 E=     -392.9643292637 steps= 1371 RMS= 0.95613E-03 Markov E=    -393.2174087     t=   386364.1
Qu      97900 E=     -384.6604979245 steps=  809 RMS= 0.92338E-03 Markov E=    -392.9643293     t=   386367.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      97901 E=     -393.8791500372 steps=  699 RMS= 0.80866E-03 Markov E=    -392.9643293     t=   386370.1
Qu      97902 E=     -380.8919385379 steps= 1071 RMS= 0.78808E-03 Markov E=    -393.8791500     t=   386374.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97903  did not converge
Qu      97903 E=     -380.5418796439 steps=  985 RMS= 0.64411E-02 Markov E=    -393.8791500     t=   386379.1
Qu      97904 E=     -391.5590855454 steps=  749 RMS= 0.88927E-03 Markov E=    -393.8791500     t=   386382.0
Qu      97905 E=     -391.5591291191 steps=  410 RMS= 0.96073E-03 Markov E=    -391.5590855     t=   386383.1
Qu      97906 E=     -373.3712952046 steps=  765 RMS= 0.72982E-03 Markov E=    -391.5591291     t=   386386.2
Qu      97907 E=     -390.6632467006 steps=  672 RMS= 0.98985E-03 Markov E=    -391.5591291     t=   386388.7
Qu      97908 E=     -395.8694829389 steps=  638 RMS= 0.78498E-03 Markov E=    -390.6632467     t=   386391.1
Qu      97909 E=     -395.8694892731 steps=  502 RMS= 0.89608E-03 Markov E=    -395.8694829     t=   386392.7
Qu      97910 E=     -395.8695069501 steps=  554 RMS= 0.66621E-03 Markov E=    -395.8694893     t=   386394.7
Qu      97911 E=     -393.2813663385 steps=  480 RMS= 0.69735E-03 Markov E=    -395.8695070     t=   386396.2
Qu      97912 E=     -391.8950873428 steps=  510 RMS= 0.95520E-03 Markov E=    -395.8695070     t=   386397.9
Qu      97913 E=     -393.1604673499 steps=  688 RMS= 0.97790E-03 Markov E=    -395.8695070     t=   386400.5
Qu      97914 E=     -374.4986730734 steps=  867 RMS= 0.78532E-03 Markov E=    -395.8695070     t=   386404.1
Qu      97915 E=     -395.3901562133 steps=  505 RMS= 0.62815E-03 Markov E=    -395.8695070     t=   386405.7
Qu      97916 E=     -374.7560101924 steps=  872 RMS= 0.97576E-03 Markov E=    -395.3901562     t=   386409.2
Qu      97917 E=     -392.0068326167 steps=  686 RMS= 0.80138E-03 Markov E=    -395.3901562     t=   386411.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   97918  did not converge
Qu      97918 E=     -393.3552710368 steps=  997 RMS= 0.47343E-01 Markov E=    -392.0068326     t=   386416.2
WARNING - Quench   97919  did not converge
Qu      97919 E=  1015585.8474585460 steps=10000 RMS=  4.1405     Markov E=    -393.3552710     t=   386470.1
Qu      97920 E=     -393.3872289490 steps=  400 RMS= 0.82764E-03 Markov E=    -393.3552710     t=   386471.3
Qu      97921 E=     -387.3475785388 steps=  729 RMS= 0.98141E-03 Markov E=    -393.3872289     t=   386474.1
Qu      97922 E=     -393.3869207277 steps=  923 RMS= 0.88362E-03 Markov E=    -393.3872289     t=   386477.9
Qu      97923 E=     -393.2141195775 steps=  743 RMS= 0.90675E-03 Markov E=    -393.3869207     t=   386480.8
Qu      97924 E=     -390.7816704010 steps=  583 RMS= 0.94411E-03 Markov E=    -393.2141196     t=   386482.9
Qu      97925 E=     -385.3408964040 steps=  915 RMS= 0.80614E-03 Markov E=    -393.2141196     t=   386486.5
Qu      97926 E=     -384.6620982587 steps=  515 RMS= 0.91077E-03 Markov E=    -393.2141196     t=   386488.2
Qu      97927 E=     -393.2141255901 steps=  639 RMS= 0.93491E-03 Markov E=    -393.2141196     t=   386490.6
Qu      97928 E=     -380.3803978251 steps=  919 RMS= 0.66848E-03 Markov E=    -393.2141256     t=   386494.2
Qu      97929 E=     -385.0627631122 steps=  883 RMS= 0.81881E-03 Markov E=    -393.2141256     t=   386497.6
Qu      97930 E=     -388.1779522389 steps=  861 RMS= 0.91890E-03 Markov E=    -393.2141256     t=   386501.1
Qu      97931 E=     -392.5240840253 steps=  831 RMS= 0.84112E-03 Markov E=    -393.2141256     t=   386504.4
Qu      97932 E=     -393.2142430209 steps=  671 RMS= 0.73722E-03 Markov E=    -393.2141256     t=   386507.0
Qu      97933 E=     -387.1459663444 steps=  672 RMS= 0.58854E-03 Markov E=    -393.2142430     t=   386509.4
Qu      97934 E=     -393.2143116788 steps=  524 RMS= 0.95936E-03 Markov E=    -393.2142430     t=   386511.2
Qu      97935 E=     -393.2125046537 steps=  793 RMS= 0.82933E-03 Markov E=    -393.2143117     t=   386514.3
Qu      97936 E=     -393.2143140985 steps=  440 RMS= 0.78169E-03 Markov E=    -393.2125047     t=   386515.7
Qu      97937 E=     -391.7933385699 steps=  786 RMS= 0.97592E-03 Markov E=    -393.2143141     t=   386518.8
Qu      97938 E=     -393.2136830251 steps=  763 RMS= 0.83570E-03 Markov E=    -393.2143141     t=   386521.8
Qu      97939 E=     -393.2142862273 steps=  443 RMS= 0.70499E-03 Markov E=    -393.2136830     t=   386523.2
Qu      97940 E=     -385.7363167610 steps=  819 RMS= 0.89955E-03 Markov E=    -393.2142862     t=   386526.4
Qu      97941 E=     -384.7604647365 steps= 1232 RMS= 0.81880E-03 Markov E=    -393.2142862     t=   386531.8
Qu      97942 E=     -392.0355135788 steps=  651 RMS= 0.98118E-03 Markov E=    -393.2142862     t=   386534.2
Qu      97943 E=     -388.8742912740 steps= 1116 RMS= 0.82471E-03 Markov E=    -393.2142862     t=   386539.1
Qu      97944 E=     -393.2141998580 steps=  754 RMS= 0.84123E-03 Markov E=    -393.2142862     t=   386542.1
Qu      97945 E=     -390.8851688770 steps=  928 RMS= 0.77266E-03 Markov E=    -393.2141999     t=   386546.0
Qu      97946 E=     -387.5129910514 steps=  807 RMS= 0.92241E-03 Markov E=    -390.8851689     t=   386549.1
Qu      97947 E=     -393.2155801796 steps=  903 RMS= 0.65496E-03 Markov E=    -390.8851689     t=   386552.9
Qu      97948 E=     -382.0943040233 steps=  943 RMS= 0.98019E-03 Markov E=    -393.2155802     t=   386556.7
Qu      97949 E=     -393.2143040867 steps=  670 RMS= 0.96471E-03 Markov E=    -393.2155802     t=   386559.2
Qu      97950 E=     -390.8851404791 steps=  935 RMS= 0.96530E-03 Markov E=    -393.2143041     t=   386563.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      97951 E=     -393.2143064788 steps=  594 RMS= 0.84363E-03 Markov E=    -393.2143041     t=   386565.4
Qu      97952 E=     -393.4660162384 steps=  509 RMS= 0.78469E-03 Markov E=    -393.2143065     t=   386567.0
Qu      97953 E=     -391.7932999264 steps=  620 RMS= 0.96520E-03 Markov E=    -393.4660162     t=   386569.3
Qu      97954 E=     -391.1223073949 steps=  751 RMS= 0.82424E-03 Markov E=    -391.7932999     t=   386572.3
Qu      97955 E=     -385.0345766543 steps=  478 RMS= 0.94205E-03 Markov E=    -391.7932999     t=   386573.8
WARNING - Quench   97956  did not converge
Qu      97956 E=  1009746.2801785460 steps=10000 RMS=  1.6792     Markov E=    -391.7932999     t=   386626.8
Qu      97957 E=     -385.6703489150 steps=  752 RMS= 0.83633E-03 Markov E=    -391.7932999     t=   386629.7
Qu      97958 E=     -390.0833672774 steps=  739 RMS= 0.95042E-03 Markov E=    -391.7932999     t=   386632.6
Qu      97959 E=     -390.6113194096 steps= 1252 RMS= 0.93710E-03 Markov E=    -391.7932999     t=   386638.3
Qu      97960 E=     -379.1462490729 steps=  874 RMS= 0.73095E-03 Markov E=    -390.6113194     t=   386642.0
Qu      97961 E=     2115.7258751071 steps=  630 RMS= 0.98684E-03 Markov E=    -390.6113194     t=   386644.4
Qu      97962 E=     -390.6112603105 steps=  507 RMS= 0.96868E-03 Markov E=    -390.6113194     t=   386646.1
Qu      97963 E=     -390.6112223592 steps=  627 RMS= 0.81489E-03 Markov E=    -390.6112603     t=   386648.4
Qu      97964 E=     -391.1658620563 steps=  411 RMS= 0.93881E-03 Markov E=    -390.6112224     t=   386649.6
Qu      97965 E=     -390.6111789865 steps=  715 RMS= 0.75794E-03 Markov E=    -391.1658621     t=   386652.4
Qu      97966 E=     -390.6111375753 steps=  526 RMS= 0.92977E-03 Markov E=    -390.6111790     t=   386654.2
Qu      97967 E=     4112.6021912283 steps=  814 RMS= 0.91452E-03 Markov E=    -390.6111376     t=   386657.4
Qu      97968 E=     -382.9005625983 steps=  706 RMS= 0.94405E-03 Markov E=    -390.6111376     t=   386660.1
Qu      97969 E=     -388.5069801696 steps=  550 RMS= 0.75547E-03 Markov E=    -390.6111376     t=   386662.0
Qu      97970 E=     -394.3777937755 steps=  850 RMS= 0.82919E-03 Markov E=    -388.5069802     t=   386665.5
Qu      97971 E=     -394.3138835677 steps=  757 RMS= 0.88603E-03 Markov E=    -394.3777938     t=   386668.5
Qu      97972 E=     -389.2746175321 steps=  785 RMS= 0.98397E-03 Markov E=    -394.3138836     t=   386671.7
Qu      97973 E=     -387.0855247396 steps=  754 RMS= 0.86623E-03 Markov E=    -394.3138836     t=   386674.7
Qu      97974 E=     -398.3643938633 steps=  723 RMS= 0.96890E-03 Markov E=    -394.3138836     t=   386677.6
Qu      97975 E=     -396.5644846769 steps=  699 RMS= 0.84271E-03 Markov E=    -398.3643939     t=   386680.3
Qu      97976 E=     -389.0314716368 steps=  818 RMS= 0.81425E-03 Markov E=    -398.3643939     t=   386683.7
Qu      97977 E=     -391.8912463898 steps=  587 RMS= 0.93659E-03 Markov E=    -398.3643939     t=   386685.8
Qu      97978 E=     -391.9043803515 steps=  714 RMS= 0.91811E-03 Markov E=    -398.3643939     t=   386688.6
Qu      97979 E=     -396.6659567413 steps=  600 RMS= 0.91694E-03 Markov E=    -398.3643939     t=   386690.8
Qu      97980 E=     -396.6659898235 steps=  428 RMS= 0.97106E-03 Markov E=    -396.6659567     t=   386692.1
Qu      97981 E=     -396.6034750451 steps=  687 RMS= 0.81537E-03 Markov E=    -396.6659898     t=   386694.7
Qu      97982 E=     -391.4459818361 steps=  651 RMS= 0.99801E-03 Markov E=    -396.6034750     t=   386697.2
Qu      97983 E=     -396.2753870676 steps=  483 RMS= 0.88472E-03 Markov E=    -396.6034750     t=   386698.8
Qu      97984 E=     -396.2695184020 steps=  740 RMS= 0.90189E-03 Markov E=    -396.2753871     t=   386701.7
Qu      97985 E=     -395.3635391566 steps=  994 RMS= 0.82633E-03 Markov E=    -396.2695184     t=   386705.9
Qu      97986 E=     -396.2749383970 steps=  672 RMS= 0.96361E-03 Markov E=    -396.2695184     t=   386708.4
Qu      97987 E=     -396.2754567928 steps=  577 RMS= 0.98805E-03 Markov E=    -396.2749384     t=   386710.5
Qu      97988 E=     -393.9078842984 steps=  752 RMS= 0.72960E-03 Markov E=    -396.2754568     t=   386713.5
Qu      97989 E=     -389.7340204767 steps=  717 RMS= 0.90187E-03 Markov E=    -396.2754568     t=   386716.3
Qu      97990 E=     -396.6660453332 steps=  592 RMS= 0.98119E-03 Markov E=    -396.2754568     t=   386718.5
Qu      97991 E=     -400.9910994891 steps=  748 RMS= 0.66858E-03 Markov E=    -396.6660453     t=   386721.5
Qu      97992 E=     -400.9911332225 steps=  464 RMS= 0.95861E-03 Markov E=    -400.9910995     t=   386723.0
WARNING - Quench   97993  did not converge
Qu      97993 E=  1026330.6317713880 steps=10000 RMS=  2.1756     Markov E=    -400.9911332     t=   386777.5
Qu      97994 E=     -400.9911397399 steps=  514 RMS= 0.96010E-03 Markov E=    -400.9911332     t=   386779.2
Qu      97995 E=     -398.8659286159 steps=  627 RMS= 0.61522E-03 Markov E=    -400.9911397     t=   386781.6
Qu      97996 E=     -393.4353644082 steps=  673 RMS= 0.89264E-03 Markov E=    -398.8659286     t=   386784.1
Qu      97997 E=     -396.2382716734 steps=  522 RMS= 0.93012E-03 Markov E=    -398.8659286     t=   386785.9
Qu      97998 E=     -400.9911595616 steps=  620 RMS= 0.94917E-03 Markov E=    -398.8659286     t=   386788.2
Qu      97999 E=     -400.9911327772 steps=  497 RMS= 0.91448E-03 Markov E=    -400.9911596     t=   386789.8
Qu      98000 E=     -400.9911413089 steps=  645 RMS= 0.86310E-03 Markov E=    -400.9911328     t=   386792.3
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      98001 E=     -400.9911442389 steps=  461 RMS= 0.84380E-03 Markov E=    -400.9911413     t=   386793.8
Qu      98002 E=     -391.1153315859 steps=  620 RMS= 0.88752E-03 Markov E=    -400.9911442     t=   386796.2
Qu      98003 E=     -400.9911372896 steps=  502 RMS= 0.87993E-03 Markov E=    -400.9911442     t=   386797.9
Qu      98004 E=     -400.8595717360 steps=  630 RMS= 0.95209E-03 Markov E=    -400.9911373     t=   386800.2
Qu      98005 E=     -396.9405050194 steps=  751 RMS= 0.59334E-03 Markov E=    -400.8595717     t=   386803.3
Qu      98006 E=     -398.8822233446 steps=  947 RMS= 0.67713E-03 Markov E=    -396.9405050     t=   386807.2
Qu      98007 E=     -400.9911432896 steps=  491 RMS= 0.94353E-03 Markov E=    -398.8822233     t=   386808.9
Qu      98008 E=     -400.9910618650 steps=  605 RMS= 0.94446E-03 Markov E=    -400.9911433     t=   386811.1
Qu      98009 E=     -400.9911340033 steps=  526 RMS= 0.90156E-03 Markov E=    -400.9910619     t=   386812.9
Qu      98010 E=     -400.9941030219 steps=  788 RMS= 0.76981E-03 Markov E=    -400.9911340     t=   386816.1
Qu      98011 E=     -397.6014958340 steps=  494 RMS= 0.94583E-03 Markov E=    -400.9941030     t=   386817.7
Qu      98012 E=     -400.9473986198 steps=  666 RMS= 0.95670E-03 Markov E=    -400.9941030     t=   386820.2
Qu      98013 E=     -383.8182955680 steps=  892 RMS= 0.86868E-03 Markov E=    -400.9473986     t=   386823.9
Qu      98014 E=     -399.6194288748 steps=  571 RMS= 0.78156E-03 Markov E=    -400.9473986     t=   386825.9
Qu      98015 E=     -400.9910941821 steps=  821 RMS= 0.98696E-03 Markov E=    -400.9473986     t=   386829.3
WARNING - Quench   98016  did not converge
Qu      98016 E=   973265.1278383553 steps=10000 RMS=  3.5588     Markov E=    -400.9910942     t=   386882.9
Qu      98017 E=     -400.9911410685 steps=  517 RMS= 0.93120E-03 Markov E=    -400.9910942     t=   386884.7
Qu      98018 E=     -400.9911298756 steps=  640 RMS= 0.65823E-03 Markov E=    -400.9911411     t=   386887.2
Qu      98019 E=     -383.0642959565 steps= 1300 RMS= 0.90564E-03 Markov E=    -400.9911299     t=   386892.8
Qu      98020 E=     -398.8822584092 steps=  475 RMS= 0.86629E-03 Markov E=    -400.9911299     t=   386894.4
Qu      98021 E=     -378.2047342879 steps=  733 RMS= 0.87498E-03 Markov E=    -398.8822584     t=   386897.3
Qu      98022 E=     -398.8822490349 steps=  552 RMS= 0.93156E-03 Markov E=    -398.8822584     t=   386899.2
Qu      98023 E=     -398.8822440333 steps=  606 RMS= 0.85292E-03 Markov E=    -398.8822490     t=   386901.4
Qu      98024 E=     -391.8126872172 steps=  643 RMS= 0.96516E-03 Markov E=    -398.8822440     t=   386903.8
Qu      98025 E=     -398.8828115405 steps=  714 RMS= 0.87300E-03 Markov E=    -398.8822440     t=   386906.6
Qu      98026 E=     -391.8016768331 steps=  747 RMS= 0.88848E-03 Markov E=    -398.8828115     t=   386909.6
Qu      98027 E=     -398.8822069347 steps=  523 RMS= 0.89492E-03 Markov E=    -398.8828115     t=   386911.3
Qu      98028 E=     -394.8678098416 steps=  655 RMS= 0.72809E-03 Markov E=    -398.8822069     t=   386913.8
Qu      98029 E=     -367.0775168558 steps=  680 RMS= 0.91534E-03 Markov E=    -398.8822069     t=   386916.5
Qu      98030 E=     -389.5738384762 steps=  757 RMS= 0.79534E-03 Markov E=    -398.8822069     t=   386919.6
WARNING - Quench   98031  did not converge
Qu      98031 E=   915356.5292265057 steps=10000 RMS= 0.26955     Markov E=    -398.8822069     t=   386974.2
Qu      98032 E=     -389.8951567840 steps= 1651 RMS= 0.89044E-03 Markov E=    -398.8822069     t=   386982.0
Qu      98033 E=     -386.8012472147 steps=  955 RMS= 0.96083E-03 Markov E=    -398.8822069     t=   386986.1
Qu      98034 E=     -383.1585684196 steps=  957 RMS= 0.95890E-03 Markov E=    -398.8822069     t=   386990.0
Qu      98035 E=     -398.8821701775 steps=  643 RMS= 0.80517E-03 Markov E=    -398.8822069     t=   386992.4
Qu      98036 E=     -399.6191622521 steps=  725 RMS= 0.96078E-03 Markov E=    -398.8821702     t=   386995.3
Qu      98037 E=     -393.8173507234 steps=  759 RMS= 0.89297E-03 Markov E=    -399.6191623     t=   386998.4
Qu      98038 E=     -396.7305672445 steps=  526 RMS= 0.98392E-03 Markov E=    -399.6191623     t=   387000.2
WARNING - Quench   98039  did not converge
Qu      98039 E=   943525.0163886076 steps=10000 RMS=  1.5068     Markov E=    -399.6191623     t=   387053.9
Qu      98040 E=     -399.6194305256 steps=  495 RMS= 0.60162E-03 Markov E=    -399.6191623     t=   387055.5
Qu      98041 E=     2088.9827528539 steps=  587 RMS= 0.68201E-03 Markov E=    -399.6194305     t=   387057.6
Qu      98042 E=     -391.6121892105 steps=  612 RMS= 0.89945E-03 Markov E=    -399.6194305     t=   387059.8
Qu      98043 E=     -394.9835280016 steps=  553 RMS= 0.77848E-03 Markov E=    -399.6194305     t=   387061.8
Qu      98044 E=     -394.4373287448 steps=  804 RMS= 0.64417E-03 Markov E=    -399.6194305     t=   387065.1
Qu      98045 E=     -394.7545894095 steps=  551 RMS= 0.77801E-03 Markov E=    -399.6194305     t=   387067.0
Qu      98046 E=     -399.6194107983 steps=  669 RMS= 0.73954E-03 Markov E=    -399.6194305     t=   387069.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98047  did not converge
Qu      98047 E=   926461.0055966068 steps= 8968 RMS= 0.64476E-01 Markov E=    -399.6194108     t=   387118.4
Qu      98048 E=     -399.6194211846 steps=  457 RMS= 0.67627E-03 Markov E=    -399.6194108     t=   387119.8
Qu      98049 E=     -399.6194572433 steps=  609 RMS= 0.99553E-03 Markov E=    -399.6194212     t=   387122.0
Qu      98050 E=     -393.3281833844 steps=  722 RMS= 0.80841E-03 Markov E=    -399.6194572     t=   387124.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      98051 E=     -393.8067775154 steps=  547 RMS= 0.98064E-03 Markov E=    -399.6194572     t=   387126.7
Qu      98052 E=     -390.9939396777 steps=  951 RMS= 0.52582E-03 Markov E=    -399.6194572     t=   387130.8
Qu      98053 E=     -399.6193829630 steps=  760 RMS= 0.85936E-03 Markov E=    -399.6194572     t=   387133.9
Qu      98054 E=     -391.5595493875 steps=  608 RMS= 0.96431E-03 Markov E=    -399.6193830     t=   387136.1
Qu      98055 E=     -395.0284771434 steps=  499 RMS= 0.87459E-03 Markov E=    -399.6193830     t=   387137.8
Qu      98056 E=     -394.9486431902 steps=  710 RMS= 0.98784E-03 Markov E=    -395.0284771     t=   387140.6
Qu      98057 E=     -396.8626175800 steps=  694 RMS= 0.77751E-03 Markov E=    -394.9486432     t=   387143.3
Qu      98058 E=     -391.5097843947 steps=  619 RMS= 0.89441E-03 Markov E=    -396.8626176     t=   387145.6
Qu      98059 E=     -399.8319783843 steps=  787 RMS= 0.98206E-03 Markov E=    -396.8626176     t=   387148.8
Qu      98060 E=     -399.8265588270 steps=  896 RMS= 0.82549E-03 Markov E=    -399.8319784     t=   387152.5
Qu      98061 E=     -390.4140987990 steps=  502 RMS= 0.92669E-03 Markov E=    -399.8265588     t=   387154.2
Qu      98062 E=     -388.9495965707 steps=  687 RMS= 0.91117E-03 Markov E=    -399.8265588     t=   387156.8
Qu      98063 E=     -399.8338275099 steps=  620 RMS= 0.72918E-03 Markov E=    -399.8265588     t=   387159.1
WARNING - Quench   98064  did not converge
Qu      98064 E=  2583731.5005422510 steps=10000 RMS=  4.5340     Markov E=    -399.8338275     t=   387213.7
Qu      98065 E=     -399.8248506394 steps=  501 RMS= 0.99946E-03 Markov E=    -399.8338275     t=   387215.3
Qu      98066 E=     -399.8248442283 steps=  495 RMS= 0.93985E-03 Markov E=    -399.8248506     t=   387216.9
Qu      98067 E=     -393.5803719585 steps=  635 RMS= 0.96325E-03 Markov E=    -399.8248442     t=   387219.3
Qu      98068 E=     -399.8248201568 steps=  480 RMS= 0.92869E-03 Markov E=    -399.8248442     t=   387220.8
Qu      98069 E=     -399.8401023685 steps=  728 RMS= 0.83524E-03 Markov E=    -399.8248202     t=   387223.6
Qu      98070 E=     -399.8248576222 steps=  810 RMS= 0.92510E-03 Markov E=    -399.8401024     t=   387227.0
Qu      98071 E=     -399.8247901374 steps=  726 RMS= 0.84074E-03 Markov E=    -399.8248576     t=   387229.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98072  did not converge
Qu      98072 E=     -399.8286343697 steps=  996 RMS= 0.55240E-02 Markov E=    -399.8247901     t=   387234.3
Qu      98073 E=     -380.0972224366 steps=  720 RMS= 0.35446E-03 Markov E=    -399.8286344     t=   387237.0
Qu      98074 E=     -393.1633624705 steps=  628 RMS= 0.85909E-03 Markov E=    -399.8286344     t=   387239.4
Qu      98075 E=     -395.1398903671 steps=  541 RMS= 0.93222E-03 Markov E=    -399.8286344     t=   387241.3
Qu      98076 E=   147781.8545548443 steps= 4550 RMS= 0.69248E-03 Markov E=    -399.8286344     t=   387265.1
Qu      98077 E=     -394.6026048958 steps=  557 RMS= 0.94710E-03 Markov E=    -399.8286344     t=   387267.0
Qu      98078 E=     -393.1633938714 steps=  554 RMS= 0.63628E-03 Markov E=    -399.8286344     t=   387268.9
Qu      98079 E=     -390.9921302532 steps=  878 RMS= 0.62634E-03 Markov E=    -399.8286344     t=   387272.6
Qu      98080 E=     -399.8248605984 steps=  600 RMS= 0.92974E-03 Markov E=    -399.8286344     t=   387274.7
Qu      98081 E=     -399.6194193194 steps=  989 RMS= 0.60513E-03 Markov E=    -399.8248606     t=   387279.0
Qu      98082 E=     -399.6193556376 steps=  621 RMS= 0.95384E-03 Markov E=    -399.6194193     t=   387281.4
WARNING - Quench   98083  did not converge
Qu      98083 E=   943523.8777769026 steps=10000 RMS= 0.40664     Markov E=    -399.6193556     t=   387335.7
Qu      98084 E=     -398.8544928063 steps=  859 RMS= 0.76052E-03 Markov E=    -399.6193556     t=   387339.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98085  did not converge
Qu      98085 E=     -379.1958356366 steps=  997 RMS= 0.13303E-01 Markov E=    -399.6193556     t=   387343.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98086  did not converge
Qu      98086 E=   413771.7495689495 steps= 8286 RMS= 0.23863E-02 Markov E=    -399.6193556     t=   387387.6
Qu      98087 E=     -399.3056237152 steps= 1177 RMS= 0.87936E-03 Markov E=    -399.6193556     t=   387392.9
Qu      98088 E=     -398.2147482297 steps=  662 RMS= 0.85141E-03 Markov E=    -399.3056237     t=   387395.5
Qu      98089 E=     -395.1039204551 steps=  946 RMS= 0.85084E-03 Markov E=    -398.2147482     t=   387399.4
Qu      98090 E=     -384.2255324510 steps=  848 RMS= 0.96133E-03 Markov E=    -398.2147482     t=   387402.9
Qu      98091 E=     -381.4029258757 steps=  701 RMS= 0.93274E-03 Markov E=    -398.2147482     t=   387405.5
Qu      98092 E=     -381.6112217857 steps=  753 RMS= 0.76890E-03 Markov E=    -398.2147482     t=   387408.4
Qu      98093 E=     -391.4925690521 steps= 1087 RMS= 0.88180E-03 Markov E=    -398.2147482     t=   387412.9
Qu      98094 E=     -394.1892968693 steps=  486 RMS= 0.88872E-03 Markov E=    -398.2147482     t=   387414.5
Qu      98095 E=     -394.3327253130 steps=  519 RMS= 0.96787E-03 Markov E=    -398.2147482     t=   387416.3
Qu      98096 E=     -398.1815913800 steps= 1347 RMS= 0.91400E-03 Markov E=    -398.2147482     t=   387422.5
Qu      98097 E=     -397.2747459466 steps=  685 RMS= 0.64199E-03 Markov E=    -398.1815914     t=   387425.1
Qu      98098 E=     -382.3328549376 steps=  885 RMS= 0.96049E-03 Markov E=    -397.2747459     t=   387428.6
Qu      98099 E=     -398.7207861574 steps=  729 RMS= 0.99587E-03 Markov E=    -397.2747459     t=   387431.6
Qu      98100 E=     -394.6174791005 steps=  683 RMS= 0.74324E-03 Markov E=    -398.7207862     t=   387434.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      98101 E=     -389.6682552478 steps=  717 RMS= 0.73816E-03 Markov E=    -398.7207862     t=   387437.1
Qu      98102 E=     -390.5904153928 steps=  831 RMS= 0.79711E-03 Markov E=    -398.7207862     t=   387440.5
Qu      98103 E=     -398.7208906254 steps=  685 RMS= 0.98880E-03 Markov E=    -398.7207862     t=   387443.2
Qu      98104 E=     -398.7209338113 steps=  581 RMS= 0.79675E-03 Markov E=    -398.7208906     t=   387445.2
Qu      98105 E=     -398.2149367842 steps=  484 RMS= 0.97013E-03 Markov E=    -398.7209338     t=   387446.8
Qu      98106 E=     -397.9563964813 steps=  678 RMS= 0.87719E-03 Markov E=    -398.2149368     t=   387449.5
Qu      98107 E=     -397.8916787193 steps=  512 RMS= 0.87662E-03 Markov E=    -397.9563965     t=   387451.2
Qu      98108 E=     -395.9126562435 steps= 1087 RMS= 0.87631E-03 Markov E=    -397.9563965     t=   387456.0
Qu      98109 E=     -400.1217338957 steps=  715 RMS= 0.82622E-03 Markov E=    -395.9126562     t=   387458.8
Qu      98110 E=     -399.7952996721 steps=  501 RMS= 0.92399E-03 Markov E=    -400.1217339     t=   387460.5
Qu      98111 E=     -388.8636467569 steps=  741 RMS= 0.99146E-03 Markov E=    -399.7952997     t=   387463.3
Qu      98112 E=     -395.7699337724 steps=  745 RMS= 0.87347E-03 Markov E=    -399.7952997     t=   387466.3
Qu      98113 E=     -395.4294866233 steps=  503 RMS= 0.90637E-03 Markov E=    -399.7952997     t=   387467.9
Qu      98114 E=     -399.5652386577 steps= 1041 RMS= 0.98869E-03 Markov E=    -399.7952997     t=   387472.6
Qu      98115 E=     -374.4075938300 steps=  768 RMS= 0.80345E-03 Markov E=    -399.5652387     t=   387475.6
Qu      98116 E=     -393.3252884391 steps=  690 RMS= 0.68348E-03 Markov E=    -399.5652387     t=   387478.4
Qu      98117 E=     -388.8235305408 steps=  492 RMS= 0.99607E-03 Markov E=    -399.5652387     t=   387480.0
Qu      98118 E=     -389.2123896944 steps=  452 RMS= 0.78319E-03 Markov E=    -399.5652387     t=   387481.5
Qu      98119 E=     -397.2081981129 steps=  825 RMS= 0.86161E-03 Markov E=    -399.5652387     t=   387484.9
Qu      98120 E=     -386.7374860909 steps=  629 RMS= 0.99544E-03 Markov E=    -397.2081981     t=   387487.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98121  did not converge
Qu      98121 E=   400912.0569130860 steps= 9207 RMS= 0.16057E-02 Markov E=    -397.2081981     t=   387537.2
Qu      98122 E=     -382.3613792922 steps=  728 RMS= 0.97452E-03 Markov E=    -397.2081981     t=   387540.1
Qu      98123 E=     -377.3979451852 steps=  910 RMS= 0.88759E-03 Markov E=    -397.2081981     t=   387544.0
Qu      98124 E=     -390.1077855748 steps=  940 RMS= 0.96015E-03 Markov E=    -397.2081981     t=   387547.9
Qu      98125 E=     -397.2082085766 steps=  434 RMS= 0.94917E-03 Markov E=    -397.2081981     t=   387549.3
Qu      98126 E=     -397.2082054327 steps=  385 RMS= 0.96064E-03 Markov E=    -397.2082086     t=   387550.4
Qu      98127 E=     -389.5596314537 steps=  682 RMS= 0.95020E-03 Markov E=    -397.2082054     t=   387553.1
Qu      98128 E=     -394.2097259344 steps=  813 RMS= 0.60008E-03 Markov E=    -397.2082054     t=   387556.5
Qu      98129 E=     -380.1584382050 steps=  818 RMS= 0.53682E-03 Markov E=    -397.2082054     t=   387559.7
Qu      98130 E=     -384.3124192622 steps=  567 RMS= 0.73607E-03 Markov E=    -397.2082054     t=   387561.8
Qu      98131 E=     2098.2374783376 steps=  731 RMS= 0.98885E-03 Markov E=    -397.2082054     t=   387564.7
Qu      98132 E=     -393.6761676536 steps=  776 RMS= 0.88714E-03 Markov E=    -397.2082054     t=   387567.8
Qu      98133 E=     -391.1007040620 steps=  585 RMS= 0.89756E-03 Markov E=    -397.2082054     t=   387570.0
Qu      98134 E=     -395.2306731332 steps=  797 RMS= 0.86753E-03 Markov E=    -397.2082054     t=   387573.3
Qu      98135 E=     -390.5650301940 steps=  541 RMS= 0.96376E-03 Markov E=    -395.2306731     t=   387575.1
Qu      98136 E=     -390.6775975103 steps=  609 RMS= 0.99884E-03 Markov E=    -395.2306731     t=   387577.4
Qu      98137 E=     -396.2402127810 steps=  588 RMS= 0.99852E-03 Markov E=    -395.2306731     t=   387579.5
Qu      98138 E=     -393.0070227865 steps=  921 RMS= 0.78252E-03 Markov E=    -396.2402128     t=   387583.4
Qu      98139 E=     -377.5675414455 steps=  824 RMS= 0.50198E-03 Markov E=    -396.2402128     t=   387586.8
Qu      98140 E=     -392.5097975773 steps=  944 RMS= 0.64014E-03 Markov E=    -396.2402128     t=   387590.7
Qu      98141 E=     -378.7740226288 steps=  974 RMS= 0.88663E-03 Markov E=    -392.5097976     t=   387594.8
Qu      98142 E=     -386.9136911001 steps=  518 RMS= 0.91868E-03 Markov E=    -392.5097976     t=   387596.6
Qu      98143 E=     2951.4006263916 steps=  770 RMS= 0.76293E-03 Markov E=    -392.5097976     t=   387599.7
Qu      98144 E=     -395.0439351393 steps=  749 RMS= 0.81584E-03 Markov E=    -392.5097976     t=   387602.6
Qu      98145 E=     -394.2611898743 steps=  713 RMS= 0.46423E-03 Markov E=    -395.0439351     t=   387605.4
Qu      98146 E=     -394.2611579093 steps=  581 RMS= 0.96014E-03 Markov E=    -394.2611899     t=   387607.5
Qu      98147 E=     -394.2611349464 steps=  538 RMS= 0.64364E-03 Markov E=    -394.2611579     t=   387609.3
Qu      98148 E=     -394.2610539872 steps=  711 RMS= 0.89893E-03 Markov E=    -394.2611349     t=   387612.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98149  did not converge
Qu      98149 E=   604882.9732726520 steps= 8702 RMS= 0.55433E-02 Markov E=    -394.2610540     t=   387659.8
Qu      98150 E=     6778.7554255268 steps=  881 RMS= 0.82460E-03 Markov E=    -394.2610540     t=   387663.6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      98151 E=     -390.5346720731 steps=  726 RMS= 0.92279E-03 Markov E=    -394.2610540     t=   387666.3
WARNING - Quench   98152  did not converge
Qu      98152 E=  1341134.8608797850 steps=10000 RMS=  1.3656     Markov E=    -394.2610540     t=   387719.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98153  did not converge
Qu      98153 E=     -392.1872413518 steps=  995 RMS= 0.30903E-01 Markov E=    -394.2610540     t=   387723.7
Qu      98154 E=     2977.6101936406 steps=  838 RMS= 0.90713E-03 Markov E=    -392.1872414     t=   387727.1
Qu      98155 E=     -393.9308782385 steps=  425 RMS= 0.73763E-03 Markov E=    -392.1872414     t=   387728.4
Qu      98156 E=     -393.9314035823 steps=  493 RMS= 0.78935E-03 Markov E=    -393.9308782     t=   387730.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
Qu      98157 E=     -388.1520210827 steps= 1043 RMS= 0.84978E-03 Markov E=    -393.9314036     t=   387734.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98158  did not converge
Qu      98158 E=     4024.2917604587 steps=  994 RMS= 0.35947E-01 Markov E=    -393.9314036     t=   387738.3
Qu      98159 E=     -384.7764954577 steps=  970 RMS= 0.65298E-03 Markov E=    -393.9314036     t=   387742.5
Qu      98160 E=     -378.2767841906 steps= 1037 RMS= 0.96610E-03 Markov E=    -393.9314036     t=   387747.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98161  did not converge
Qu      98161 E=     -386.7541111350 steps=  992 RMS= 0.16361E-01 Markov E=    -393.9314036     t=   387751.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98162  did not converge
Qu      98162 E=     -393.7123709166 steps=  976 RMS= 0.21550     Markov E=    -393.9314036     t=   387755.9
Qu      98163 E=     -393.4532134905 steps=  665 RMS= 0.84691E-03 Markov E=    -393.9314036     t=   387758.5
Qu      98164 E=     -399.2794526955 steps= 1251 RMS= 0.96300E-03 Markov E=    -393.9314036     t=   387764.2
Qu      98165 E=     -389.6077494556 steps=  917 RMS= 0.88991E-03 Markov E=    -399.2794527     t=   387768.1
Qu      98166 E=     -396.6199466048 steps=  754 RMS= 0.96477E-03 Markov E=    -399.2794527     t=   387771.1
Qu      98167 E=     -393.8150653741 steps=  810 RMS= 0.83063E-03 Markov E=    -399.2794527     t=   387774.3
Qu      98168 E=     -391.7662928239 steps=  795 RMS= 0.73021E-03 Markov E=    -399.2794527     t=   387777.4
Qu      98169 E=     -393.8749723081 steps=  915 RMS= 0.93750E-03 Markov E=    -399.2794527     t=   387781.2
Qu      98170 E=   391227.4364900946 steps= 9858 RMS= 0.99991E-03 Markov E=    -399.2794527     t=   387834.4
Qu      98171 E=     -391.6253404176 steps=  657 RMS= 0.79843E-03 Markov E=    -399.2794527     t=   387836.9
Qu      98172 E=     -399.4841362375 steps=  982 RMS= 0.98051E-03 Markov E=    -399.2794527     t=   387841.1
Qu      98173 E=     -392.9275036923 steps=  704 RMS= 0.97495E-03 Markov E=    -399.4841362     t=   387843.8
Qu      98174 E=     -397.1338152002 steps=  769 RMS= 0.94751E-03 Markov E=    -399.4841362     t=   387846.8
Qu      98175 E=     -397.0845029218 steps=  595 RMS= 0.97706E-03 Markov E=    -397.1338152     t=   387849.0
Qu      98176 E=     -390.2759702399 steps=  588 RMS= 0.95462E-03 Markov E=    -397.0845029     t=   387851.1
Qu      98177 E=     -389.9143007705 steps=  981 RMS= 0.71914E-03 Markov E=    -397.0845029     t=   387855.2
Qu      98178 E=     -397.0845084143 steps=  472 RMS= 0.89272E-03 Markov E=    -397.0845029     t=   387856.7
Qu      98179 E=     -388.4648040178 steps= 1059 RMS= 0.87917E-03 Markov E=    -397.0845084     t=   387861.2
Qu      98180 E=     -392.5153263558 steps=  706 RMS= 0.91913E-03 Markov E=    -397.0845084     t=   387864.0
Qu      98181 E=     -386.5180802454 steps=  824 RMS= 0.76002E-03 Markov E=    -397.0845084     t=   387867.3
Qu      98182 E=     -390.0049278562 steps=  782 RMS= 0.85754E-03 Markov E=    -397.0845084     t=   387870.4
WARNING - Quench   98183  did not converge
Qu      98183 E=   940732.8489497838 steps=10000 RMS=  14.701     Markov E=    -397.0845084     t=   387924.3
Qu      98184 E=     -387.6024511415 steps=  956 RMS= 0.56401E-03 Markov E=    -397.0845084     t=   387928.2
Qu      98185 E=     -390.3945885391 steps=  550 RMS= 0.87209E-03 Markov E=    -397.0845084     t=   387930.1
Qu      98186 E=     -397.0845121090 steps=  857 RMS= 0.63420E-03 Markov E=    -397.0845084     t=   387933.7
Qu      98187 E=     -396.3457818884 steps=  923 RMS= 0.94514E-03 Markov E=    -397.0845121     t=   387937.6
Qu      98188 E=     -396.3458171226 steps=  595 RMS= 0.61956E-03 Markov E=    -396.3457819     t=   387939.7
Qu      98189 E=     -388.1381692813 steps=  903 RMS= 0.61930E-03 Markov E=    -396.3458171     t=   387943.4
Qu      98190 E=     -388.5011515599 steps=  952 RMS= 0.70548E-03 Markov E=    -396.3458171     t=   387947.3
Qu      98191 E=     -399.9332298326 steps=  583 RMS= 0.91886E-03 Markov E=    -396.3458171     t=   387949.4
Qu      98192 E=     -393.0741089249 steps=  736 RMS= 0.61307E-03 Markov E=    -399.9332298     t=   387952.3
Qu      98193 E=     -398.9533746509 steps= 1097 RMS= 0.81563E-03 Markov E=    -399.9332298     t=   387957.1
Qu      98194 E=     -380.1517388303 steps=  776 RMS= 0.79856E-03 Markov E=    -399.9332298     t=   387960.2
Qu      98195 E=     -385.7923216386 steps=  718 RMS= 0.87460E-03 Markov E=    -399.9332298     t=   387962.9
Qu      98196 E=     -379.6188765887 steps= 1104 RMS= 0.73465E-03 Markov E=    -399.9332298     t=   387967.5
Qu      98197 E=     -399.9331860882 steps=  491 RMS= 0.69915E-03 Markov E=    -399.9332298     t=   387969.0
Qu      98198 E=     -399.9330348392 steps=  365 RMS= 0.90444E-03 Markov E=    -399.9331861     t=   387970.1
Qu      98199 E=     -399.9159568785 steps=  904 RMS= 0.79912E-03 Markov E=    -399.9330348     t=   387973.8
Qu      98200 E=     1568.5733407501 steps=  736 RMS= 0.72975E-03 Markov E=    -399.9159569     t=   387976.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      98201 E=     -395.9304280698 steps=  803 RMS= 0.65389E-03 Markov E=    -399.9159569     t=   387980.0
Qu      98202 E=     -390.6632537084 steps=  595 RMS= 0.91886E-03 Markov E=    -399.9159569     t=   387982.1
Qu      98203 E=     -391.5476498018 steps=  812 RMS= 0.74387E-03 Markov E=    -390.6632537     t=   387985.5
Qu      98204 E=     -374.1760024170 steps= 1023 RMS= 0.85548E-03 Markov E=    -391.5476498     t=   387989.5
Qu      98205 E=     -395.5272221942 steps=  937 RMS= 0.95611E-03 Markov E=    -391.5476498     t=   387993.4
Qu      98206 E=     -387.5117488513 steps=  844 RMS= 0.93566E-03 Markov E=    -395.5272222     t=   387996.7
Qu      98207 E=     -396.3592587304 steps=  888 RMS= 0.82825E-03 Markov E=    -395.5272222     t=   388000.2
Qu      98208 E=     -397.5224559775 steps=  781 RMS= 0.97955E-03 Markov E=    -396.3592587     t=   388003.2
Qu      98209 E=     -399.6663807184 steps=  725 RMS= 0.78029E-03 Markov E=    -397.5224560     t=   388006.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98210  did not converge
Qu      98210 E=   562158.7801249885 steps= 8814 RMS= 0.17005E-01 Markov E=    -399.6663807     t=   388054.1
Qu      98211 E=     -383.8768248916 steps=  940 RMS= 0.87336E-03 Markov E=    -399.6663807     t=   388057.9
Qu      98212 E=     -399.6663435433 steps=  649 RMS= 0.78686E-03 Markov E=    -399.6663807     t=   388060.3
Qu      98213 E=     -401.0789822017 steps=  910 RMS= 0.66205E-03 Markov E=    -399.6663435     t=   388064.1
Qu      98214 E=     -404.6157814076 steps=  527 RMS= 0.87187E-03 Markov E=    -401.0789822     t=   388066.0
Qu      98215 E=     -404.6157834976 steps=  474 RMS= 0.80511E-03 Markov E=    -404.6157814     t=   388067.5
Qu      98216 E=     -403.2137791074 steps=  465 RMS= 0.60010E-03 Markov E=    -404.6157835     t=   388069.0
Qu      98217 E=     -404.6157791159 steps=  440 RMS= 0.96121E-03 Markov E=    -404.6157835     t=   388070.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98218  did not converge
Qu      98218 E=     -388.9137592183 steps=  991 RMS= 0.16351E-01 Markov E=    -404.6157791     t=   388074.6
Qu      98219 E=     -404.6157625095 steps=  404 RMS= 0.93401E-03 Markov E=    -404.6157791     t=   388075.8
Qu      98220 E=     -401.0788513672 steps=  830 RMS= 0.98338E-03 Markov E=    -404.6157625     t=   388079.3
Qu      98221 E=     -400.9769598712 steps=  749 RMS= 0.78446E-03 Markov E=    -404.6157625     t=   388082.2
Qu      98222 E=     -402.2811327769 steps=  407 RMS= 0.90432E-03 Markov E=    -404.6157625     t=   388083.5
Qu      98223 E=     -398.1062815476 steps=  559 RMS= 0.98297E-03 Markov E=    -404.6157625     t=   388085.5
Qu      98224 E=     -401.0458310894 steps=  864 RMS= 0.63243E-03 Markov E=    -404.6157625     t=   388089.0
Qu      98225 E=     -404.4692462875 steps=  609 RMS= 0.98119E-03 Markov E=    -404.6157625     t=   388091.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98226  did not converge
Qu      98226 E=   603029.7805183460 steps= 9522 RMS= 0.51861E-02 Markov E=    -404.4692463     t=   388143.7
THR  10 in SEG  1 has failed the amide bond check with angle70.405 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      98227 E=     2979.2750439144 steps=  697 RMS= 0.70479E-03 Markov E=    -404.4692463     t=   388146.4
Qu      98228 E=     -401.0788870002 steps=  743 RMS= 0.89034E-03 Markov E=    -404.4692463     t=   388149.3
Qu      98229 E=     -401.0788570380 steps=  934 RMS= 0.69917E-03 Markov E=    -404.4692463     t=   388153.3
Qu      98230 E=     -401.0802218630 steps=  745 RMS= 0.89499E-03 Markov E=    -404.4692463     t=   388156.2
Qu      98231 E=     -395.2289886830 steps=  754 RMS= 0.90468E-03 Markov E=    -404.4692463     t=   388159.2
Qu      98232 E=     -386.3763474741 steps=  883 RMS= 0.92764E-03 Markov E=    -404.4692463     t=   388162.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98233  did not converge
Qu      98233 E=   602996.9603164238 steps= 7988 RMS= 0.75737E-02 Markov E=    -404.4692463     t=   388206.8
Qu      98234 E=     -403.7440523516 steps=  852 RMS= 0.77380E-03 Markov E=    -404.4692463     t=   388210.2
Qu      98235 E=     -402.7313403765 steps=  821 RMS= 0.87585E-03 Markov E=    -403.7440524     t=   388213.6
Qu      98236 E=     -401.4736172775 steps=  771 RMS= 0.82648E-03 Markov E=    -403.7440524     t=   388216.8
Qu      98237 E=     -402.2519165211 steps=  770 RMS= 0.98677E-03 Markov E=    -403.7440524     t=   388219.9
Qu      98238 E=     -403.3522206204 steps=  667 RMS= 0.90875E-03 Markov E=    -403.7440524     t=   388222.4
Qu      98239 E=     -402.4261038512 steps=  608 RMS= 0.66561E-03 Markov E=    -403.3522206     t=   388224.6
Qu      98240 E=     -398.4724543817 steps=  725 RMS= 0.84044E-03 Markov E=    -402.4261039     t=   388227.5
Qu      98241 E=     -396.7305772260 steps=  842 RMS= 0.68642E-03 Markov E=    -402.4261039     t=   388230.9
Qu      98242 E=     2086.8886302451 steps=  622 RMS= 0.92473E-03 Markov E=    -402.4261039     t=   388233.3
Qu      98243 E=     2077.1058221009 steps= 1036 RMS= 0.99405E-03 Markov E=    -402.4261039     t=   388237.8
Qu      98244 E=     -402.4260712991 steps=  397 RMS= 0.95085E-03 Markov E=    -402.4261039     t=   388239.0
Qu      98245 E=     -402.4261242405 steps=  426 RMS= 0.89752E-03 Markov E=    -402.4260713     t=   388240.3
Qu      98246 E=     -400.1723842439 steps=  885 RMS= 0.95029E-03 Markov E=    -402.4261242     t=   388244.0
Qu      98247 E=     -400.8619055887 steps=  676 RMS= 0.76146E-03 Markov E=    -400.1723842     t=   388246.7
Qu      98248 E=     -402.4260866167 steps=  409 RMS= 0.75897E-03 Markov E=    -400.8619056     t=   388247.9
Qu      98249 E=     -390.1656659204 steps=  564 RMS= 0.86594E-03 Markov E=    -402.4260866     t=   388249.9
Qu      98250 E=     -393.7818014221 steps= 1011 RMS= 0.66211E-03 Markov E=    -402.4260866     t=   388254.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      98251 E=     -402.4261322214 steps=  532 RMS= 0.99238E-03 Markov E=    -402.4260866     t=   388256.0
Qu      98252 E=     -405.3392930228 steps=  467 RMS= 0.92782E-03 Markov E=    -402.4261322     t=   388257.5
Qu      98253 E=   159552.6565660320 steps= 5428 RMS= 0.97099E-03 Markov E=    -405.3392930     t=   388287.0
Qu      98254 E=     -366.7517482459 steps= 1130 RMS= 0.82258E-03 Markov E=    -405.3392930     t=   388292.1
Qu      98255 E=     -405.3392728119 steps=  453 RMS= 0.85379E-03 Markov E=    -405.3392930     t=   388293.6
Qu      98256 E=     -395.7612528061 steps=  539 RMS= 0.83507E-03 Markov E=    -405.3392728     t=   388295.5
Qu      98257 E=     -402.4261203040 steps=  652 RMS= 0.80521E-03 Markov E=    -405.3392728     t=   388298.0
Qu      98258 E=     -397.8175838631 steps=  558 RMS= 0.92517E-03 Markov E=    -405.3392728     t=   388300.1
Qu      98259 E=     -405.3392881255 steps=  410 RMS= 0.98331E-03 Markov E=    -405.3392728     t=   388301.3
Qu      98260 E=     -396.3009786441 steps=  947 RMS= 0.73583E-03 Markov E=    -405.3392881     t=   388305.5
Qu      98261 E=     -405.4886911964 steps=  640 RMS= 0.80885E-03 Markov E=    -405.3392881     t=   388307.9
Qu      98262 E=     -403.5124125445 steps=  706 RMS= 0.96964E-03 Markov E=    -405.4886912     t=   388310.7
Qu      98263 E=     -393.7234881166 steps=  811 RMS= 0.94368E-03 Markov E=    -403.5124125     t=   388314.1
Qu      98264 E=     -384.7153755042 steps=  733 RMS= 0.98280E-03 Markov E=    -403.5124125     t=   388316.9
Qu      98265 E=     -403.5116698362 steps=  451 RMS= 0.93566E-03 Markov E=    -403.5124125     t=   388318.4
Qu      98266 E=     -390.4755264706 steps=  637 RMS= 0.93469E-03 Markov E=    -403.5116698     t=   388320.8
Qu      98267 E=     -389.8330415187 steps=  478 RMS= 0.65010E-03 Markov E=    -403.5116698     t=   388322.4
Qu      98268 E=     -398.0794575123 steps=  502 RMS= 0.93087E-03 Markov E=    -403.5116698     t=   388324.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98269  did not converge
Qu      98269 E=     -384.4914513489 steps=  990 RMS= 0.76122E-01 Markov E=    -403.5116698     t=   388328.3
Qu      98270 E=     -388.4651693338 steps=  463 RMS= 0.87233E-03 Markov E=    -403.5116698     t=   388329.8
Qu      98271 E=     -399.6656802219 steps= 1023 RMS= 0.95530E-03 Markov E=    -403.5116698     t=   388334.3
Qu      98272 E=     -388.8367714092 steps=  892 RMS= 0.70045E-03 Markov E=    -403.5116698     t=   388338.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98273  did not converge
Qu      98273 E=   147606.7992513738 steps= 4477 RMS= 0.20230E-02 Markov E=    -403.5116698     t=   388361.9
Qu      98274 E=     -397.7470453088 steps=  932 RMS= 0.99234E-03 Markov E=    -403.5116698     t=   388365.7
Qu      98275 E=     -386.8294538597 steps=  542 RMS= 0.93118E-03 Markov E=    -403.5116698     t=   388367.7
Qu      98276 E=     -394.7074047513 steps=  903 RMS= 0.93983E-03 Markov E=    -403.5116698     t=   388371.4
Qu      98277 E=     2991.4301874374 steps=  818 RMS= 0.99253E-03 Markov E=    -403.5116698     t=   388374.7
Qu      98278 E=     -392.5808089693 steps=  566 RMS= 0.99312E-03 Markov E=    -403.5116698     t=   388376.8
Qu      98279 E=     -404.2971301512 steps=  677 RMS= 0.94717E-03 Markov E=    -403.5116698     t=   388379.4
Qu      98280 E=     -387.9394707213 steps=  641 RMS= 0.95163E-03 Markov E=    -404.2971302     t=   388381.8
Qu      98281 E=     -379.7482910090 steps=  704 RMS= 0.95703E-03 Markov E=    -404.2971302     t=   388384.6
Qu      98282 E=     -387.3691655975 steps=  929 RMS= 0.54284E-03 Markov E=    -404.2971302     t=   388388.5
Qu      98283 E=     -391.8667309825 steps=  529 RMS= 0.89864E-03 Markov E=    -404.2971302     t=   388390.3
Qu      98284 E=     -393.3738479469 steps=  723 RMS= 0.92650E-03 Markov E=    -404.2971302     t=   388393.1
Qu      98285 E=     -386.7982961439 steps= 1233 RMS= 0.91334E-03 Markov E=    -404.2971302     t=   388398.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98286  did not converge
Qu      98286 E=     -395.3859967429 steps=  989 RMS= 0.51514E-01 Markov E=    -404.2971302     t=   388402.9
Qu      98287 E=     -401.5575398538 steps=  756 RMS= 0.85840E-03 Markov E=    -404.2971302     t=   388405.9
Qu      98288 E=     -393.3573913613 steps=  404 RMS= 0.84071E-03 Markov E=    -404.2971302     t=   388407.1
Qu      98289 E=     -384.9905915042 steps=  675 RMS= 0.88037E-03 Markov E=    -404.2971302     t=   388409.8
Qu      98290 E=     -402.3647210677 steps=  479 RMS= 0.98274E-03 Markov E=    -404.2971302     t=   388411.4
Qu      98291 E=     -390.8093711508 steps=  913 RMS= 0.88477E-03 Markov E=    -402.3647211     t=   388415.4
Qu      98292 E=     -401.8475381358 steps=  401 RMS= 0.57944E-03 Markov E=    -402.3647211     t=   388416.6
Qu      98293 E=     -396.2135931251 steps=  532 RMS= 0.95935E-03 Markov E=    -402.3647211     t=   388418.5
Qu      98294 E=     2111.0613717202 steps=  821 RMS= 0.92701E-03 Markov E=    -402.3647211     t=   388421.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98295  did not converge
Qu      98295 E=     -380.4367296146 steps=  997 RMS= 0.59559E-02 Markov E=    -402.3647211     t=   388426.2
Qu      98296 E=     -397.6740015262 steps=  838 RMS= 0.88675E-03 Markov E=    -402.3647211     t=   388429.6
Qu      98297 E=     -396.4320609564 steps=  789 RMS= 0.76358E-03 Markov E=    -402.3647211     t=   388432.9
Qu      98298 E=     3289.7650858365 steps= 1341 RMS= 0.88054E-03 Markov E=    -396.4320610     t=   388439.1
Qu      98299 E=     -387.1854003369 steps=  877 RMS= 0.73897E-03 Markov E=    -396.4320610     t=   388442.9
Qu      98300 E=     -392.5982591555 steps=  858 RMS= 0.74226E-03 Markov E=    -396.4320610     t=   388446.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      98301 E=     -396.4320799658 steps=  638 RMS= 0.99260E-03 Markov E=    -396.4320610     t=   388448.8
WARNING - Quench   98302  did not converge
Qu      98302 E=   602148.1302309248 steps=10000 RMS= 0.90569E-01 Markov E=    -396.4320800     t=   388502.9
Qu      98303 E=     -385.2036783895 steps=  804 RMS= 0.78576E-03 Markov E=    -396.4320800     t=   388506.1
Qu      98304 E=     -396.4321337993 steps=  520 RMS= 0.98861E-03 Markov E=    -396.4320800     t=   388507.9
Qu      98305 E=     -383.9579047131 steps=  671 RMS= 0.75103E-03 Markov E=    -396.4321338     t=   388510.4
Qu      98306 E=     -392.6863142917 steps=  773 RMS= 0.82170E-03 Markov E=    -396.4321338     t=   388513.5
Qu      98307 E=     -389.9325032208 steps=  774 RMS= 0.64423E-03 Markov E=    -396.4321338     t=   388516.6
Qu      98308 E=     -391.8036815669 steps=  727 RMS= 0.96954E-03 Markov E=    -396.4321338     t=   388519.5
Qu      98309 E=     -392.9662619184 steps=  468 RMS= 0.98350E-03 Markov E=    -396.4321338     t=   388521.0
Qu      98310 E=     -402.2165330725 steps=  498 RMS= 0.86514E-03 Markov E=    -396.4321338     t=   388522.7
Qu      98311 E=     -380.7744701032 steps=  606 RMS= 0.73457E-03 Markov E=    -402.2165331     t=   388525.0
Qu      98312 E=     -391.0711435084 steps=  457 RMS= 0.91200E-03 Markov E=    -402.2165331     t=   388526.4
Qu      98313 E=     -390.7031112393 steps=  784 RMS= 0.98136E-03 Markov E=    -402.2165331     t=   388529.4
Qu      98314 E=     -402.2164943187 steps=  406 RMS= 0.98865E-03 Markov E=    -402.2165331     t=   388530.6
Qu      98315 E=     -392.8872940218 steps=  893 RMS= 0.83319E-03 Markov E=    -402.2164943     t=   388534.3
Qu      98316 E=     -401.0250437790 steps=  646 RMS= 0.91189E-03 Markov E=    -402.2164943     t=   388536.7
Qu      98317 E=     -386.5453474945 steps=  683 RMS= 0.80015E-03 Markov E=    -402.2164943     t=   388539.3
Qu      98318 E=     -399.5942593902 steps=  611 RMS= 0.69809E-03 Markov E=    -402.2164943     t=   388541.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98319  did not converge
Qu      98319 E=     -395.5473875923 steps=  980 RMS= 0.73131E+09 Markov E=    -402.2164943     t=   388545.7
Qu      98320 E=     2089.6923961072 steps=  696 RMS= 0.96014E-03 Markov E=    -402.2164943     t=   388548.4
Qu      98321 E=     -391.9479127914 steps=  883 RMS= 0.69278E-03 Markov E=    -402.2164943     t=   388552.1
Qu      98322 E=     -402.2165634483 steps=  551 RMS= 0.76464E-03 Markov E=    -402.2164943     t=   388554.0
Qu      98323 E=     -398.9179836409 steps=  583 RMS= 0.93963E-03 Markov E=    -402.2165634     t=   388556.1
WARNING - Quench   98324  did not converge
Qu      98324 E=  1458373.8255888820 steps=10000 RMS= 0.49652     Markov E=    -402.2165634     t=   388610.4
Qu      98325 E=     -402.2164871138 steps=  805 RMS= 0.96691E-03 Markov E=    -402.2165634     t=   388613.7
Qu      98326 E=     -401.8200617222 steps=  477 RMS= 0.90350E-03 Markov E=    -402.2164871     t=   388615.3
Qu      98327 E=     -385.4493216458 steps=  969 RMS= 0.73084E-03 Markov E=    -401.8200617     t=   388619.4
Qu      98328 E=     -396.9016587823 steps=  779 RMS= 0.92303E-03 Markov E=    -401.8200617     t=   388622.5
Qu      98329 E=     -404.9965368931 steps=  987 RMS= 0.74202E-03 Markov E=    -401.8200617     t=   388626.8
Qu      98330 E=     1659.2840447177 steps=  743 RMS= 0.99414E-03 Markov E=    -404.9965369     t=   388629.9
Qu      98331 E=     -401.2497962441 steps=  766 RMS= 0.88586E-03 Markov E=    -404.9965369     t=   388633.0
Qu      98332 E=     -405.6562178548 steps=  858 RMS= 0.91788E-03 Markov E=    -404.9965369     t=   388636.8
Qu      98333 E=     -400.3989998084 steps=  532 RMS= 0.92050E-03 Markov E=    -405.6562179     t=   388638.7
Qu      98334 E=     -392.0924514311 steps=  965 RMS= 0.64679E-03 Markov E=    -405.6562179     t=   388643.1
Qu      98335 E=     -400.0615754266 steps=  746 RMS= 0.80042E-03 Markov E=    -405.6562179     t=   388646.1
Qu      98336 E=     -402.9510444108 steps=  461 RMS= 0.88404E-03 Markov E=    -405.6562179     t=   388647.6
Qu      98337 E=     -366.2188984917 steps=  866 RMS= 0.72308E-03 Markov E=    -405.6562179     t=   388651.4
Qu      98338 E=     -390.9113722824 steps=  675 RMS= 0.69061E-03 Markov E=    -405.6562179     t=   388654.1
Qu      98339 E=     -405.6562526619 steps=  605 RMS= 0.99957E-03 Markov E=    -405.6562179     t=   388656.4
Qu      98340 E=     -399.3240692849 steps=  586 RMS= 0.85541E-03 Markov E=    -405.6562527     t=   388658.6
Qu      98341 E=     -399.8937889793 steps=  797 RMS= 0.67337E-03 Markov E=    -405.6562527     t=   388661.8
Qu      98342 E=     -402.1334330143 steps=  631 RMS= 0.87644E-03 Markov E=    -405.6562527     t=   388664.3
Qu      98343 E=     -385.8965302151 steps=  845 RMS= 0.94327E-03 Markov E=    -402.1334330     t=   388667.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98344  did not converge
Qu      98344 E=   602987.9928119036 steps= 9416 RMS= 0.10214E-01 Markov E=    -402.1334330     t=   388718.6
Qu      98345 E=     -384.5420430286 steps=  878 RMS= 0.59051E-03 Markov E=    -402.1334330     t=   388722.2
Qu      98346 E=     2092.9730173772 steps=  449 RMS= 0.99154E-03 Markov E=    -402.1334330     t=   388723.7
Qu      98347 E=     -395.4672093805 steps=  533 RMS= 0.96631E-03 Markov E=    -402.1334330     t=   388725.6
Qu      98348 E=     -405.9200609524 steps=  673 RMS= 0.91495E-03 Markov E=    -402.1334330     t=   388728.2
Qu      98349 E=     -405.9843585482 steps=  698 RMS= 0.97894E-03 Markov E=    -405.9200610     t=   388730.9
Qu      98350 E=     -398.5888078465 steps=  700 RMS= 0.96703E-03 Markov E=    -405.9843585     t=   388733.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      98351 E=     -400.1928063457 steps=  633 RMS= 0.83738E-03 Markov E=    -405.9843585     t=   388736.0
Qu      98352 E=     -375.5710071595 steps=  785 RMS= 0.72358E-03 Markov E=    -405.9843585     t=   388739.2
Qu      98353 E=     1564.3062722227 steps=  829 RMS= 0.71464E-03 Markov E=    -405.9843585     t=   388742.5
Qu      98354 E=     -405.8041550998 steps=  718 RMS= 0.99093E-03 Markov E=    -405.9843585     t=   388745.3
Qu      98355 E=     -405.5906325781 steps=  649 RMS= 0.97541E-03 Markov E=    -405.8041551     t=   388747.7
Qu      98356 E=     -384.6522713676 steps=  929 RMS= 0.97586E-03 Markov E=    -405.5906326     t=   388751.7
Qu      98357 E=     -405.8578342618 steps=  662 RMS= 0.84739E-03 Markov E=    -405.5906326     t=   388754.3
Qu      98358 E=     -405.8041523055 steps=  586 RMS= 0.96948E-03 Markov E=    -405.8578343     t=   388756.4
Qu      98359 E=     -397.5207638217 steps=  765 RMS= 0.56694E-03 Markov E=    -405.8041523     t=   388759.5
Qu      98360 E=     -397.8724509389 steps=  807 RMS= 0.99686E-03 Markov E=    -405.8041523     t=   388762.9
Qu      98361 E=     -405.8041607517 steps=  581 RMS= 0.98579E-03 Markov E=    -405.8041523     t=   388765.0
Qu      98362 E=     -396.5527954827 steps=  854 RMS= 0.61109E-03 Markov E=    -405.8041608     t=   388768.5
Qu      98363 E=     -405.8041415169 steps=  468 RMS= 0.86117E-03 Markov E=    -405.8041608     t=   388770.0
Qu      98364 E=     -405.8041358728 steps=  414 RMS= 0.93684E-03 Markov E=    -405.8041415     t=   388771.2
Qu      98365 E=     -401.4456491482 steps=  569 RMS= 0.96629E-03 Markov E=    -405.8041359     t=   388773.3
Qu      98366 E=     -400.1945780184 steps=  765 RMS= 0.76945E-03 Markov E=    -405.8041359     t=   388776.3
Qu      98367 E=     -400.1924848359 steps=  687 RMS= 0.86899E-03 Markov E=    -405.8041359     t=   388779.0
Qu      98368 E=     -405.0454611124 steps=  758 RMS= 0.89104E-03 Markov E=    -405.8041359     t=   388782.0
Qu      98369 E=     -388.8210859260 steps=  844 RMS= 0.93537E-03 Markov E=    -405.0454611     t=   388785.5
Qu      98370 E=     -398.2223493805 steps=  698 RMS= 0.95281E-03 Markov E=    -405.0454611     t=   388788.2
Qu      98371 E=     -386.5930510231 steps= 1239 RMS= 0.80156E-03 Markov E=    -405.0454611     t=   388793.7
Qu      98372 E=     -400.0578189405 steps=  803 RMS= 0.94087E-03 Markov E=    -405.0454611     t=   388796.9
WARNING - Quench   98373  did not converge
Qu      98373 E=  1067599.6132538860 steps=10000 RMS= 0.68753E-01 Markov E=    -405.0454611     t=   388849.9
Qu      98374 E=     -386.5826936324 steps=  805 RMS= 0.97090E-03 Markov E=    -405.0454611     t=   388853.2
WARNING - Quench   98375  did not converge
Qu      98375 E=   600907.8813782574 steps=10000 RMS= 0.66048     Markov E=    -405.0454611     t=   388907.2
Qu      98376 E=     -405.7596449932 steps=  699 RMS= 0.85367E-03 Markov E=    -405.0454611     t=   388909.9
Qu      98377 E=     -404.9131045436 steps=  521 RMS= 0.95383E-03 Markov E=    -405.7596450     t=   388911.7
Qu      98378 E=     -395.2420809665 steps=  699 RMS= 0.96665E-03 Markov E=    -404.9131045     t=   388914.4
Qu      98379 E=     -404.7952785353 steps=  440 RMS= 0.89941E-03 Markov E=    -404.9131045     t=   388915.8
Qu      98380 E=     -394.5644391128 steps=  895 RMS= 0.94292E-03 Markov E=    -404.7952785     t=   388919.4
Qu      98381 E=     -404.9131373429 steps=  576 RMS= 0.93656E-03 Markov E=    -404.7952785     t=   388921.5
Qu      98382 E=     -397.5475557725 steps=  895 RMS= 0.99728E-03 Markov E=    -404.9131373     t=   388925.2
Qu      98383 E=     -404.2303799621 steps=  711 RMS= 0.72249E-03 Markov E=    -404.9131373     t=   388927.9
Qu      98384 E=     -394.9856400756 steps=  429 RMS= 0.78062E-03 Markov E=    -404.2303800     t=   388929.2
Qu      98385 E=     -403.9173407200 steps=  922 RMS= 0.73267E-03 Markov E=    -404.2303800     t=   388933.1
Qu      98386 E=     -393.4913710114 steps=  860 RMS= 0.70330E-03 Markov E=    -403.9173407     t=   388936.5
Qu      98387 E=     -396.0195227464 steps=  922 RMS= 0.81046E-03 Markov E=    -403.9173407     t=   388940.4
Qu      98388 E=     -387.1574741039 steps=  953 RMS= 0.64290E-03 Markov E=    -403.9173407     t=   388944.5
Qu      98389 E=     -394.4281963710 steps=  905 RMS= 0.91862E-03 Markov E=    -403.9173407     t=   388948.2
Qu      98390 E=     -397.7137473706 steps=  415 RMS= 0.99016E-03 Markov E=    -403.9173407     t=   388949.4
Qu      98391 E=     -392.1718215889 steps=  856 RMS= 0.75940E-03 Markov E=    -403.9173407     t=   388953.0
Qu      98392 E=     -404.3975601911 steps=  616 RMS= 0.72481E-03 Markov E=    -403.9173407     t=   388955.3
Qu      98393 E=     -404.3975555474 steps=  464 RMS= 0.87177E-03 Markov E=    -404.3975602     t=   388956.8
Qu      98394 E=     -389.7146521180 steps=  540 RMS= 0.87473E-03 Markov E=    -404.3975555     t=   388958.7
Qu      98395 E=     -404.3975256186 steps=  493 RMS= 0.63488E-03 Markov E=    -404.3975555     t=   388960.4
Qu      98396 E=     -385.8872289649 steps=  585 RMS= 0.61284E-03 Markov E=    -404.3975256     t=   388962.5
Qu      98397 E=     -404.9131392398 steps=  575 RMS= 0.75654E-03 Markov E=    -404.3975256     t=   388964.6
Qu      98398 E=     -400.0724318887 steps=  406 RMS= 0.87556E-03 Markov E=    -404.9131392     t=   388965.8
Qu      98399 E=     -386.6847159133 steps=  908 RMS= 0.87109E-03 Markov E=    -404.9131392     t=   388969.5
Qu      98400 E=     -398.1161505518 steps=  610 RMS= 0.95231E-03 Markov E=    -404.9131392     t=   388971.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      98401 E=     -377.5871950102 steps=  792 RMS= 0.96609E-03 Markov E=    -404.9131392     t=   388975.0
Qu      98402 E=     2972.4115934415 steps= 1018 RMS= 0.94370E-03 Markov E=    -404.9131392     t=   388979.4
Qu      98403 E=     -404.9131336196 steps=  496 RMS= 0.95722E-03 Markov E=    -404.9131392     t=   388981.1
Qu      98404 E=     -375.4551345950 steps=  911 RMS= 0.77457E-03 Markov E=    -404.9131336     t=   388984.9
Qu      98405 E=     -390.1521558126 steps=  507 RMS= 0.81981E-03 Markov E=    -404.9131336     t=   388986.6
Qu      98406 E=     -404.9130693036 steps=  387 RMS= 0.88216E-03 Markov E=    -404.9131336     t=   388987.7
Qu      98407 E=     -404.2353501623 steps=  716 RMS= 0.86885E-03 Markov E=    -404.9130693     t=   388990.5
Qu      98408 E=     -404.9130001132 steps=  391 RMS= 0.99554E-03 Markov E=    -404.2353502     t=   388991.7
Qu      98409 E=     2110.6091198294 steps=  685 RMS= 0.89537E-03 Markov E=    -404.9130001     t=   388994.3
Qu      98410 E=     -393.9154490140 steps=  941 RMS= 0.33849E-03 Markov E=    -404.9130001     t=   388998.1
Qu      98411 E=     -404.8061599266 steps=  811 RMS= 0.96595E-03 Markov E=    -404.9130001     t=   389001.5
Qu      98412 E=     -400.0124882713 steps=  703 RMS= 0.96950E-03 Markov E=    -404.8061599     t=   389004.2
Qu      98413 E=     -392.3155129357 steps=  498 RMS= 0.96344E-03 Markov E=    -404.8061599     t=   389005.9
Qu      98414 E=     -395.3944077648 steps=  965 RMS= 0.91440E-03 Markov E=    -404.8061599     t=   389010.0
Qu      98415 E=     -392.5399132127 steps=  553 RMS= 0.97297E-03 Markov E=    -404.8061599     t=   389011.9
Qu      98416 E=     -398.2553232412 steps=  772 RMS= 0.89002E-03 Markov E=    -404.8061599     t=   389014.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98417  did not converge
Qu      98417 E=   602974.4348854946 steps= 7880 RMS= 0.45016E-02 Markov E=    -404.8061599     t=   389057.3
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      98418 E=     -399.2288957877 steps=  506 RMS= 0.97097E-03 Markov E=    -404.8061599     t=   389059.0
Qu      98419 E=     -404.9131253339 steps=  645 RMS= 0.80221E-03 Markov E=    -404.8061599     t=   389061.5
Qu      98420 E=     -399.0239645168 steps=  975 RMS= 0.64225E-03 Markov E=    -404.9131253     t=   389065.5
Qu      98421 E=     -404.9131185016 steps=  392 RMS= 0.92250E-03 Markov E=    -404.9131253     t=   389066.6
Qu      98422 E=     -400.4686827212 steps=  859 RMS= 0.97667E-03 Markov E=    -404.9131185     t=   389070.1
Qu      98423 E=     -380.9239274871 steps=  486 RMS= 0.96230E-03 Markov E=    -404.9131185     t=   389071.7
Qu      98424 E=     -387.2303400001 steps=  864 RMS= 0.90792E-03 Markov E=    -404.9131185     t=   389075.4
Qu      98425 E=     -404.8930157690 steps=  670 RMS= 0.99894E-03 Markov E=    -404.9131185     t=   389077.9
Qu      98426 E=     -387.3193905839 steps=  718 RMS= 0.95725E-03 Markov E=    -404.8930158     t=   389080.7
Qu      98427 E=     -382.2942956841 steps=  771 RMS= 0.88521E-03 Markov E=    -404.8930158     t=   389083.6
Qu      98428 E=     -390.9014469945 steps=  608 RMS= 0.97505E-03 Markov E=    -404.8930158     t=   389085.9
Qu      98429 E=     -404.9950542183 steps=  668 RMS= 0.98597E-03 Markov E=    -404.8930158     t=   389088.5
Qu      98430 E=     -400.5217201491 steps=  509 RMS= 0.99872E-03 Markov E=    -404.9950542     t=   389090.2
Qu      98431 E=     -381.9023624690 steps=  816 RMS= 0.97647E-03 Markov E=    -404.9950542     t=   389093.4
Qu      98432 E=     -395.0564323700 steps=  884 RMS= 0.99065E-03 Markov E=    -404.9950542     t=   389097.1
WARNING - Quench   98433  did not converge
Qu      98433 E=   557657.8820104818 steps=10000 RMS= 0.13595E-01 Markov E=    -404.9950542     t=   389151.4
Qu      98434 E=     -391.1066123805 steps=  836 RMS= 0.80093E-03 Markov E=    -404.9950542     t=   389154.8
Qu      98435 E=     5772.6588098472 steps=  949 RMS= 0.90183E-03 Markov E=    -404.9950542     t=   389158.8
Qu      98436 E=     -404.7952659387 steps=  486 RMS= 0.98213E-03 Markov E=    -404.9950542     t=   389160.4
Qu      98437 E=     -392.3933198040 steps=  483 RMS= 0.93484E-03 Markov E=    -404.7952659     t=   389162.0
Qu      98438 E=     -393.7211846559 steps=  551 RMS= 0.92837E-03 Markov E=    -404.7952659     t=   389164.0
Qu      98439 E=     -386.2066096420 steps=  710 RMS= 0.83444E-03 Markov E=    -404.7952659     t=   389166.7
Qu      98440 E=     -404.7952721007 steps=  503 RMS= 0.95186E-03 Markov E=    -404.7952659     t=   389168.5
Qu      98441 E=     -404.7952678609 steps=  542 RMS= 0.98760E-03 Markov E=    -404.7952721     t=   389170.4
Qu      98442 E=     -404.7952564887 steps=  742 RMS= 0.66755E-03 Markov E=    -404.7952679     t=   389173.4
Qu      98443 E=     -391.1112915615 steps= 1247 RMS= 0.78119E-03 Markov E=    -404.7952565     t=   389179.0
Qu      98444 E=     -391.5414736836 steps=  703 RMS= 0.88622E-03 Markov E=    -404.7952565     t=   389181.7
Qu      98445 E=     -404.7665107231 steps=  778 RMS= 0.79225E-03 Markov E=    -404.7952565     t=   389184.9
Qu      98446 E=     -399.0406666438 steps=  589 RMS= 0.96886E-03 Markov E=    -404.7665107     t=   389187.0
Qu      98447 E=     -379.4465337051 steps=  714 RMS= 0.80333E-03 Markov E=    -404.7665107     t=   389189.8
Qu      98448 E=     -400.2514130548 steps=  634 RMS= 0.66446E-03 Markov E=    -404.7665107     t=   389192.2
Qu      98449 E=     -404.7952619386 steps=  443 RMS= 0.99456E-03 Markov E=    -404.7665107     t=   389193.6
Qu      98450 E=     -389.1319551411 steps=  790 RMS= 0.76336E-03 Markov E=    -404.7952619     t=   389196.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98451  did not converge
Qu      98451 E=   602998.7893098405 steps= 9910 RMS= 0.20156E-01 Markov E=    -404.7952619     t=   389251.0
Qu      98452 E=     -398.1159321427 steps=  654 RMS= 0.97693E-03 Markov E=    -404.7952619     t=   389253.6
Qu      98453 E=     -404.7952637623 steps=  397 RMS= 0.68107E-03 Markov E=    -404.7952619     t=   389254.7
Qu      98454 E=     -399.9912031615 steps=  383 RMS= 0.91135E-03 Markov E=    -404.7952638     t=   389255.8
Qu      98455 E=   147109.8026630346 steps= 7941 RMS= 0.96249E-03 Markov E=    -404.7952638     t=   389298.6
Qu      98456 E=     -403.5326743482 steps=  718 RMS= 0.81071E-03 Markov E=    -404.7952638     t=   389301.3
WARNING - Quench   98457  did not converge
Qu      98457 E=  1063070.3543472400 steps=10000 RMS= 0.93010     Markov E=    -403.5326743     t=   389355.0
Qu      98458 E=     -394.0838456061 steps=  612 RMS= 0.92260E-03 Markov E=    -403.5326743     t=   389357.2
Qu      98459 E=     -397.5674778424 steps=  680 RMS= 0.98386E-03 Markov E=    -403.5326743     t=   389359.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98460  did not converge
Qu      98460 E=     -367.5021568223 steps=  995 RMS= 0.64532E-02 Markov E=    -397.5674778     t=   389364.2
Qu      98461 E=     -386.3247813961 steps=  782 RMS= 0.89194E-03 Markov E=    -397.5674778     t=   389367.2
Qu      98462 E=     -377.3927708455 steps=  731 RMS= 0.95687E-03 Markov E=    -397.5674778     t=   389370.1
Qu      98463 E=     -387.5193730820 steps=  873 RMS= 0.87795E-03 Markov E=    -397.5674778     t=   389373.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98464  did not converge
Qu      98464 E=   751058.5455128446 steps= 7426 RMS= 0.69002E-02 Markov E=    -397.5674778     t=   389414.3
THR  10 in SEG  1 has failed the amide bond check with angle75.692 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      98465 E=     -388.8964141521 steps=  729 RMS= 0.97963E-03 Markov E=    -397.5674778     t=   389417.2
Qu      98466 E=     -397.5125976149 steps=  557 RMS= 0.99215E-03 Markov E=    -397.5674778     t=   389419.2
Qu      98467 E=     -388.5171708978 steps=  614 RMS= 0.97200E-03 Markov E=    -397.5125976     t=   389421.5
Qu      98468 E=     -397.5435032951 steps=  452 RMS= 0.84336E-03 Markov E=    -397.5125976     t=   389422.9
Qu      98469 E=     -399.1961353850 steps=  582 RMS= 0.99689E-03 Markov E=    -397.5435033     t=   389425.0
Qu      98470 E=   147729.9997453604 steps= 4329 RMS= 0.86049E-03 Markov E=    -399.1961354     t=   389447.9
Qu      98471 E=     -399.1993453506 steps=  780 RMS= 0.65231E-03 Markov E=    -399.1961354     t=   389451.0
Qu      98472 E=     -394.2312075389 steps=  472 RMS= 0.96080E-03 Markov E=    -399.1993454     t=   389452.5
Qu      98473 E=     -399.1961654382 steps=  675 RMS= 0.94223E-03 Markov E=    -399.1993454     t=   389455.0
Qu      98474 E=     -399.1961793706 steps=  734 RMS= 0.63471E-03 Markov E=    -399.1961654     t=   389457.9
Qu      98475 E=     -391.6280536861 steps=  745 RMS= 0.93205E-03 Markov E=    -399.1961794     t=   389460.7
Qu      98476 E=     -399.4896460364 steps=  645 RMS= 0.84503E-03 Markov E=    -399.1961794     t=   389463.2
Qu      98477 E=     -400.4767446741 steps=  495 RMS= 0.65273E-03 Markov E=    -399.4896460     t=   389464.8
Qu      98478 E=     -400.6935481884 steps=  436 RMS= 0.79971E-03 Markov E=    -400.4767447     t=   389466.2
Qu      98479 E=     1681.4768265377 steps=  798 RMS= 0.96208E-03 Markov E=    -400.6935482     t=   389469.5
Qu      98480 E=     -395.9728908720 steps=  974 RMS= 0.72487E-03 Markov E=    -400.6935482     t=   389473.6
Qu      98481 E=     3284.1524736690 steps=  948 RMS= 0.66793E-03 Markov E=    -400.6935482     t=   389477.5
Qu      98482 E=     -395.6052952742 steps=  495 RMS= 0.93897E-03 Markov E=    -400.6935482     t=   389479.2
Qu      98483 E=     -400.1892472253 steps=  566 RMS= 0.96459E-03 Markov E=    -400.6935482     t=   389481.3
Qu      98484 E=     2101.3298016077 steps=  715 RMS= 0.93182E-03 Markov E=    -400.1892472     t=   389484.1
Qu      98485 E=     -399.4260835137 steps=  862 RMS= 0.93732E-03 Markov E=    -400.1892472     t=   389487.6
Qu      98486 E=     -400.1806198769 steps=  335 RMS= 0.89807E-03 Markov E=    -399.4260835     t=   389488.5
Qu      98487 E=     -396.7561388220 steps=  702 RMS= 0.75041E-03 Markov E=    -400.1806199     t=   389491.3
Qu      98488 E=     -404.7952685771 steps=  495 RMS= 0.93234E-03 Markov E=    -400.1806199     t=   389492.9
Qu      98489 E=     -394.4220513288 steps=  633 RMS= 0.98997E-03 Markov E=    -404.7952686     t=   389495.3
Qu      98490 E=     -400.5293413118 steps=  768 RMS= 0.98830E-03 Markov E=    -404.7952686     t=   389498.4
Qu      98491 E=     -404.7952500745 steps=  444 RMS= 0.87498E-03 Markov E=    -404.7952686     t=   389499.8
Qu      98492 E=     -404.7952846408 steps=  448 RMS= 0.99942E-03 Markov E=    -404.7952501     t=   389501.2
Qu      98493 E=     -400.5217421193 steps=  519 RMS= 0.99605E-03 Markov E=    -404.7952846     t=   389503.0
Qu      98494 E=     -404.7952744284 steps=  378 RMS= 0.78525E-03 Markov E=    -404.7952846     t=   389504.1
Qu      98495 E=     -401.3806530264 steps=  534 RMS= 0.86850E-03 Markov E=    -404.7952744     t=   389505.9
Qu      98496 E=     -404.7952108188 steps=  695 RMS= 0.80354E-03 Markov E=    -404.7952744     t=   389508.7
Qu      98497 E=     -404.8030209731 steps=  834 RMS= 0.91599E-03 Markov E=    -404.7952108     t=   389512.1
Qu      98498 E=     -404.9160423028 steps=  710 RMS= 0.90840E-03 Markov E=    -404.8030210     t=   389514.9
Qu      98499 E=     -398.5931824222 steps=  591 RMS= 0.79439E-03 Markov E=    -404.9160423     t=   389517.1
Qu      98500 E=     -404.7952516390 steps=  664 RMS= 0.83960E-03 Markov E=    -404.9160423     t=   389519.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      98501 E=     -404.7952615456 steps=  725 RMS= 0.98738E-03 Markov E=    -404.7952516     t=   389522.6
Qu      98502 E=     -389.4711150180 steps=  614 RMS= 0.96518E-03 Markov E=    -404.7952615     t=   389524.8
Qu      98503 E=     -403.1247250134 steps=  707 RMS= 0.81424E-03 Markov E=    -404.7952615     t=   389527.7
Qu      98504 E=     3266.9064237500 steps=  791 RMS= 0.80782E-03 Markov E=    -404.7952615     t=   389530.9
Qu      98505 E=     -390.4128139634 steps=  624 RMS= 0.83132E-03 Markov E=    -404.7952615     t=   389533.2
Qu      98506 E=     -388.7697877661 steps=  439 RMS= 0.97509E-03 Markov E=    -404.7952615     t=   389534.6
Qu      98507 E=     -404.3845259321 steps=  456 RMS= 0.99933E-03 Markov E=    -404.7952615     t=   389536.0
Qu      98508 E=     -398.5931152486 steps=  650 RMS= 0.56375E-03 Markov E=    -404.3845259     t=   389538.4
Qu      98509 E=     -399.5975227611 steps=  590 RMS= 0.89965E-03 Markov E=    -404.3845259     t=   389540.6
Qu      98510 E=     -404.3844763954 steps=  384 RMS= 0.78163E-03 Markov E=    -404.3845259     t=   389541.7
Qu      98511 E=     -402.6537252618 steps=  622 RMS= 0.83494E-03 Markov E=    -404.3844764     t=   389544.1
Qu      98512 E=     -402.1797874719 steps=  678 RMS= 0.99782E-03 Markov E=    -404.3844764     t=   389546.7
Qu      98513 E=     -389.0637613693 steps=  759 RMS= 0.66886E-03 Markov E=    -404.3844764     t=   389549.8
Qu      98514 E=     -391.9008938642 steps=  632 RMS= 0.71120E-03 Markov E=    -404.3844764     t=   389552.1
Qu      98515 E=     -398.0602200125 steps=  416 RMS= 0.88242E-03 Markov E=    -404.3844764     t=   389553.3
Qu      98516 E=     -404.3975308489 steps=  501 RMS= 0.81882E-03 Markov E=    -404.3844764     t=   389555.0
Qu      98517 E=     -396.3181817796 steps=  434 RMS= 0.99235E-03 Markov E=    -404.3975308     t=   389556.3
Qu      98518 E=     -393.0814353878 steps=  762 RMS= 0.93840E-03 Markov E=    -404.3975308     t=   389559.4
Qu      98519 E=     3302.3307385450 steps=  840 RMS= 0.86063E-03 Markov E=    -404.3975308     t=   389563.0
Qu      98520 E=     -392.6737204948 steps=  619 RMS= 0.98018E-03 Markov E=    -404.3975308     t=   389565.3
Qu      98521 E=     -404.3975682978 steps=  798 RMS= 0.85469E-03 Markov E=    -404.3975308     t=   389568.7
Qu      98522 E=     -392.9229064232 steps=  819 RMS= 0.94301E-03 Markov E=    -404.3975683     t=   389572.1
Qu      98523 E=     -388.7016939694 steps=  914 RMS= 0.92104E-03 Markov E=    -404.3975683     t=   389575.9
Qu      98524 E=     -404.3845315285 steps=  611 RMS= 0.90906E-03 Markov E=    -404.3975683     t=   389578.2
Qu      98525 E=     -387.7128443514 steps=  918 RMS= 0.94349E-03 Markov E=    -404.3845315     t=   389582.1
Qu      98526 E=     -397.4565110553 steps=  770 RMS= 0.89021E-03 Markov E=    -404.3845315     t=   389585.1
Qu      98527 E=     -379.6743662149 steps=  578 RMS= 0.97610E-03 Markov E=    -404.3845315     t=   389587.3
Qu      98528 E=     -380.5136896308 steps=  873 RMS= 0.97795E-03 Markov E=    -404.3845315     t=   389591.0
Qu      98529 E=     -404.3845499030 steps=  477 RMS= 0.57983E-03 Markov E=    -404.3845315     t=   389592.6
Qu      98530 E=     -404.3975557245 steps=  687 RMS= 0.97245E-03 Markov E=    -404.3845499     t=   389595.3
Qu      98531 E=     -385.2065838797 steps=  766 RMS= 0.91858E-03 Markov E=    -404.3975557     t=   389598.4
Qu      98532 E=     2106.7806821441 steps=  855 RMS= 0.97287E-03 Markov E=    -404.3975557     t=   389601.8
Qu      98533 E=     -391.9882970925 steps=  752 RMS= 0.91147E-03 Markov E=    -404.3975557     t=   389604.8
Qu      98534 E=     -397.7905118802 steps=  648 RMS= 0.92639E-03 Markov E=    -404.3975557     t=   389607.2
Qu      98535 E=     -395.0930414551 steps=  732 RMS= 0.95071E-03 Markov E=    -404.3975557     t=   389610.2
Qu      98536 E=     -399.9244022147 steps=  751 RMS= 0.91307E-03 Markov E=    -404.3975557     t=   389613.2
Qu      98537 E=     -392.0346664164 steps=  466 RMS= 0.89552E-03 Markov E=    -399.9244022     t=   389614.7
Qu      98538 E=     -394.8325108821 steps=  803 RMS= 0.90827E-03 Markov E=    -399.9244022     t=   389617.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98539  did not converge
Qu      98539 E=     3276.6643297556 steps=  994 RMS= 0.82111E-01 Markov E=    -399.9244022     t=   389622.4
Qu      98540 E=     -391.2694588459 steps=  549 RMS= 0.99832E-03 Markov E=    -399.9244022     t=   389624.4
Qu      98541 E=     -404.3845264297 steps=  587 RMS= 0.69887E-03 Markov E=    -399.9244022     t=   389626.5
Qu      98542 E=     -402.9605969305 steps=  748 RMS= 0.78615E-03 Markov E=    -404.3845264     t=   389629.5
Qu      98543 E=     -402.8952683513 steps=  552 RMS= 0.83935E-03 Markov E=    -402.9605969     t=   389631.4
Qu      98544 E=     -394.7808892810 steps=  706 RMS= 0.89443E-03 Markov E=    -402.8952684     t=   389634.1
Qu      98545 E=     -402.8952828808 steps=  705 RMS= 0.73083E-03 Markov E=    -402.8952684     t=   389636.9
Qu      98546 E=     -403.9030770814 steps=  514 RMS= 0.91148E-03 Markov E=    -402.8952829     t=   389638.6
Qu      98547 E=     -398.4042882032 steps=  507 RMS= 0.92516E-03 Markov E=    -403.9030771     t=   389640.3
Qu      98548 E=     -398.6806579936 steps=  869 RMS= 0.93978E-03 Markov E=    -403.9030771     t=   389644.0
Qu      98549 E=     -403.9006938806 steps=  559 RMS= 0.89121E-03 Markov E=    -403.9030771     t=   389646.0
Qu      98550 E=     -400.1929193689 steps=  715 RMS= 0.81038E-03 Markov E=    -403.9006939     t=   389648.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      98551 E=     -390.3414016887 steps=  622 RMS= 0.85526E-03 Markov E=    -403.9006939     t=   389651.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98552  did not converge
Qu      98552 E=   606552.0399168622 steps= 7026 RMS= 0.41972E-02 Markov E=    -403.9006939     t=   389689.4
Qu      98553 E=     -378.4004490828 steps=  786 RMS= 0.83059E-03 Markov E=    -403.9006939     t=   389692.5
Qu      98554 E=     -397.2644353044 steps=  866 RMS= 0.60446E-03 Markov E=    -403.9006939     t=   389696.0
Qu      98555 E=     -403.9006786896 steps=  412 RMS= 0.82020E-03 Markov E=    -403.9006939     t=   389697.2
Qu      98556 E=     -403.6596444092 steps=  581 RMS= 0.89884E-03 Markov E=    -403.9006787     t=   389699.3
Qu      98557 E=     -395.2922344088 steps=  615 RMS= 0.99190E-03 Markov E=    -403.6596444     t=   389701.6
WARNING - Quench   98558  did not converge
Qu      98558 E=  1459931.3690513440 steps=10000 RMS= 0.26415     Markov E=    -403.6596444     t=   389756.2
Qu      98559 E=     -398.4043181276 steps=  528 RMS= 0.95561E-03 Markov E=    -403.6596444     t=   389758.0
Qu      98560 E=     -402.6303807254 steps=  801 RMS= 0.99533E-03 Markov E=    -403.6596444     t=   389761.3
Qu      98561 E=     -401.5732887106 steps=  590 RMS= 0.88160E-03 Markov E=    -403.6596444     t=   389763.4
Qu      98562 E=     -396.0143342523 steps=  844 RMS= 0.49573E-03 Markov E=    -403.6596444     t=   389766.8
Qu      98563 E=     -390.4037985009 steps=  920 RMS= 0.93581E-03 Markov E=    -403.6596444     t=   389770.6
Qu      98564 E=     -403.7252489594 steps=  580 RMS= 0.92626E-03 Markov E=    -403.6596444     t=   389772.7
Qu      98565 E=   147603.8484556143 steps= 3568 RMS= 0.62878E-03 Markov E=    -403.7252490     t=   389791.6
Qu      98566 E=     -393.3201774372 steps=  531 RMS= 0.89895E-03 Markov E=    -403.7252490     t=   389793.4
Qu      98567 E=     -397.7818265571 steps=  741 RMS= 0.97184E-03 Markov E=    -403.7252490     t=   389796.4
Qu      98568 E=     -403.6596452135 steps=  448 RMS= 0.91630E-03 Markov E=    -403.7252490     t=   389797.8
Qu      98569 E=     -403.6596427932 steps=  488 RMS= 0.96889E-03 Markov E=    -403.6596452     t=   389799.4
WARNING - Quench   98570  did not converge
Qu      98570 E=   940027.8777976587 steps=10000 RMS= 0.80032     Markov E=    -403.6596428     t=   389853.3
Qu      98571 E=     -403.9006783456 steps=  356 RMS= 0.91305E-03 Markov E=    -403.6596428     t=   389854.3
Qu      98572 E=     -396.3779833548 steps=  611 RMS= 0.86078E-03 Markov E=    -403.9006783     t=   389856.6
Qu      98573 E=     -403.9006728758 steps=  427 RMS= 0.98397E-03 Markov E=    -403.9006783     t=   389857.9
Qu      98574 E=     -388.4555579397 steps=  793 RMS= 0.82217E-03 Markov E=    -403.9006729     t=   389861.2
Qu      98575 E=     2087.7780060390 steps=  858 RMS= 0.58604E-03 Markov E=    -403.9006729     t=   389864.8
Qu      98576 E=     -404.7331747951 steps=  710 RMS= 0.97304E-03 Markov E=    -403.9006729     t=   389867.6
Qu      98577 E=     -404.7331141815 steps=  451 RMS= 0.95884E-03 Markov E=    -404.7331748     t=   389869.0
Qu      98578 E=     -396.2730278774 steps=  548 RMS= 0.99742E-03 Markov E=    -404.7331142     t=   389870.9
Qu      98579 E=     -404.7331508482 steps=  464 RMS= 0.95889E-03 Markov E=    -404.7331142     t=   389872.5
Qu      98580 E=     -400.9582843673 steps=  651 RMS= 0.62727E-03 Markov E=    -404.7331508     t=   389874.9
Qu      98581 E=     -396.6480091941 steps=  671 RMS= 0.65438E-03 Markov E=    -404.7331508     t=   389877.5
Qu      98582 E=     -404.7339498692 steps=  587 RMS= 0.81134E-03 Markov E=    -404.7331508     t=   389879.6
Qu      98583 E=     -404.7408272764 steps=  636 RMS= 0.81240E-03 Markov E=    -404.7339499     t=   389882.0
Qu      98584 E=     -404.7331596796 steps=  407 RMS= 0.99981E-03 Markov E=    -404.7408273     t=   389883.2
Qu      98585 E=     -398.1580102478 steps=  478 RMS= 0.98020E-03 Markov E=    -404.7331597     t=   389884.7
Qu      98586 E=     -404.1412401633 steps=  910 RMS= 0.96043E-03 Markov E=    -404.7331597     t=   389888.6
Qu      98587 E=     -397.8780542427 steps=  584 RMS= 0.93086E-03 Markov E=    -404.1412402     t=   389890.8
Qu      98588 E=     -396.8223802427 steps=  453 RMS= 0.88001E-03 Markov E=    -404.1412402     t=   389892.2
Qu      98589 E=     -388.2488582115 steps=  775 RMS= 0.81005E-03 Markov E=    -404.1412402     t=   389895.2
Qu      98590 E=     -397.3648400353 steps=  718 RMS= 0.69205E-03 Markov E=    -404.1412402     t=   389898.0
Qu      98591 E=     -399.1379140384 steps= 1171 RMS= 0.77903E-03 Markov E=    -404.1412402     t=   389903.2
Qu      98592 E=     -404.1412482258 steps=  486 RMS= 0.78107E-03 Markov E=    -404.1412402     t=   389904.8
WARNING - Quench   98593  did not converge
Qu      98593 E=   604276.8709421450 steps=10000 RMS=  1.4382     Markov E=    -404.1412482     t=   389959.3
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      98594 E=     -404.1412442354 steps=  518 RMS= 0.85426E-03 Markov E=    -404.1412482     t=   389961.1
Qu      98595 E=     -368.2492456476 steps=  719 RMS= 0.95339E-03 Markov E=    -404.1412442     t=   389964.0
Qu      98596 E=     -405.7489277333 steps=  619 RMS= 0.99548E-03 Markov E=    -404.1412442     t=   389966.3
Qu      98597 E=     -392.2381449298 steps=  932 RMS= 0.66642E-03 Markov E=    -405.7489277     t=   389970.2
Qu      98598 E=     -405.7489029689 steps=  674 RMS= 0.99443E-03 Markov E=    -405.7489277     t=   389972.9
Qu      98599 E=     -400.5378580861 steps=  511 RMS= 0.92773E-03 Markov E=    -405.7489030     t=   389974.6
Qu      98600 E=     -406.1993657136 steps=  557 RMS= 0.83910E-03 Markov E=    -405.7489030     t=   389976.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      98601 E=     -406.1993686875 steps=  494 RMS= 0.96529E-03 Markov E=    -406.1993657     t=   389978.3
Qu      98602 E=     -389.6375956240 steps= 1138 RMS= 0.84634E-03 Markov E=    -406.1993687     t=   389983.2
Qu      98603 E=     -397.1835653333 steps=  821 RMS= 0.83684E-03 Markov E=    -406.1993687     t=   389986.6
Qu      98604 E=     -394.5615035254 steps=  742 RMS= 0.80008E-03 Markov E=    -406.1993687     t=   389989.6
Qu      98605 E=     -406.2066418785 steps=  697 RMS= 0.53332E-03 Markov E=    -406.1993687     t=   389992.3
Qu      98606 E=     -406.2352319960 steps=  814 RMS= 0.71730E-03 Markov E=    -406.2066419     t=   389995.7
Qu      98607 E=     -406.6707856955 steps=  749 RMS= 0.98984E-03 Markov E=    -406.2352320     t=   389998.7
Qu      98608 E=     -403.8842326496 steps=  580 RMS= 0.98184E-03 Markov E=    -406.6707857     t=   390000.8
Qu      98609 E=     -391.1628130241 steps=  867 RMS= 0.64910E-03 Markov E=    -406.6707857     t=   390004.4
Qu      98610 E=     -401.6125846045 steps=  524 RMS= 0.82464E-03 Markov E=    -406.6707857     t=   390006.2
Qu      98611 E=     2086.5014842566 steps=  817 RMS= 0.71354E-03 Markov E=    -406.6707857     t=   390009.6
Qu      98612 E=     -390.7133933177 steps=  698 RMS= 0.90455E-03 Markov E=    -406.6707857     t=   390012.2
Qu      98613 E=     -394.0392951914 steps=  679 RMS= 0.97959E-03 Markov E=    -406.6707857     t=   390014.8
Qu      98614 E=     -381.7377528058 steps=  763 RMS= 0.77233E-03 Markov E=    -406.6707857     t=   390017.9
Qu      98615 E=     -399.3566301466 steps=  666 RMS= 0.95490E-03 Markov E=    -406.6707857     t=   390020.4
Qu      98616 E=     -406.6707426747 steps=  534 RMS= 0.93978E-03 Markov E=    -406.6707857     t=   390022.3
Qu      98617 E=     -406.6983290176 steps=  584 RMS= 0.81373E-03 Markov E=    -406.6707427     t=   390024.4
Qu      98618 E=     -390.3155527147 steps=  671 RMS= 0.84041E-03 Markov E=    -406.6983290     t=   390027.1
Qu      98619 E=     -406.6676908082 steps=  508 RMS= 0.93974E-03 Markov E=    -406.6983290     t=   390028.8
Qu      98620 E=     2106.8212785624 steps=  820 RMS= 0.89533E-03 Markov E=    -406.6676908     t=   390032.1
Qu      98621 E=     -406.7224670899 steps=  566 RMS= 0.99028E-03 Markov E=    -406.6676908     t=   390034.1
Qu      98622 E=     -400.5991005766 steps=  891 RMS= 0.97503E-03 Markov E=    -406.7224671     t=   390037.9
Qu      98623 E=     -398.2458580155 steps=  797 RMS= 0.87330E-03 Markov E=    -406.7224671     t=   390041.2
Qu      98624 E=     -406.6676891795 steps=  566 RMS= 0.96991E-03 Markov E=    -406.7224671     t=   390043.2
Qu      98625 E=     -387.3362693525 steps=  899 RMS= 0.59046E-03 Markov E=    -406.6676892     t=   390046.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98626  did not converge
Qu      98626 E=     -394.5614910318 steps=  994 RMS=  13.179     Markov E=    -406.6676892     t=   390051.1
Qu      98627 E=     -397.5351740712 steps=  577 RMS= 0.83478E-03 Markov E=    -406.6676892     t=   390053.1
Qu      98628 E=     -399.7614761284 steps= 1148 RMS= 0.75679E-03 Markov E=    -406.6676892     t=   390058.0
Qu      98629 E=     -406.6707816544 steps=  742 RMS= 0.63705E-03 Markov E=    -406.6676892     t=   390061.0
Qu      98630 E=     -399.7549978220 steps=  844 RMS= 0.74732E-03 Markov E=    -406.6707817     t=   390064.5
Qu      98631 E=     -398.7170975688 steps=  899 RMS= 0.76032E-03 Markov E=    -406.6707817     t=   390068.2
Qu      98632 E=     -397.9042106691 steps=  659 RMS= 0.94530E-03 Markov E=    -406.6707817     t=   390070.7
Qu      98633 E=     -406.6707333539 steps=  656 RMS= 0.89921E-03 Markov E=    -406.6707817     t=   390073.2
Qu      98634 E=     -406.6707616817 steps=  443 RMS= 0.79065E-03 Markov E=    -406.6707334     t=   390074.6
Qu      98635 E=     -401.6124767659 steps=  615 RMS= 0.67813E-03 Markov E=    -406.6707617     t=   390076.9
Qu      98636 E=     -390.7142747917 steps=  884 RMS= 0.75505E-03 Markov E=    -406.6707617     t=   390080.5
Qu      98637 E=     -389.4865637055 steps=  849 RMS= 0.89897E-03 Markov E=    -406.6707617     t=   390084.0
Qu      98638 E=     -406.6707670970 steps=  669 RMS= 0.93876E-03 Markov E=    -406.6707617     t=   390086.6
Qu      98639 E=     -406.6776718274 steps=  686 RMS= 0.91390E-03 Markov E=    -406.6707671     t=   390089.3
Qu      98640 E=     3294.5343352140 steps=  979 RMS= 0.87471E-03 Markov E=    -406.6776718     t=   390093.5
Qu      98641 E=     -396.7888303450 steps=  706 RMS= 0.93526E-03 Markov E=    -406.6776718     t=   390096.3
Qu      98642 E=     -397.8469867539 steps=  624 RMS= 0.88123E-03 Markov E=    -406.6776718     t=   390098.6
Qu      98643 E=     -388.4886002461 steps=  520 RMS= 0.99957E-03 Markov E=    -406.6776718     t=   390100.4
Qu      98644 E=     -405.6614355794 steps=  454 RMS= 0.99267E-03 Markov E=    -406.6776718     t=   390101.9
Qu      98645 E=     -405.6599688982 steps=  545 RMS= 0.94942E-03 Markov E=    -406.6776718     t=   390103.8
WARNING - Quench   98646  did not converge
Qu      98646 E=  1168690.2666964810 steps=10000 RMS=  6.3109     Markov E=    -406.6776718     t=   390158.7
Qu      98647 E=     -391.4628890254 steps=  651 RMS= 0.91422E-03 Markov E=    -406.6776718     t=   390161.2
Qu      98648 E=     -388.5432908750 steps=  600 RMS= 0.90969E-03 Markov E=    -406.6776718     t=   390163.4
WARNING - Quench   98649  did not converge
Qu      98649 E=   971439.7404368492 steps=10000 RMS=  3.2044     Markov E=    -406.6776718     t=   390217.6
Qu      98650 E=     -406.6468119322 steps=  640 RMS= 0.95108E-03 Markov E=    -406.6776718     t=   390220.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      98651 E=     -406.6950430166 steps=  476 RMS= 0.89200E-03 Markov E=    -406.6468119     t=   390221.5
Qu      98652 E=     -406.0043429401 steps=  808 RMS= 0.95476E-03 Markov E=    -406.6950430     t=   390224.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98653  did not converge
Qu      98653 E=   553960.5292620650 steps= 8593 RMS= 0.59971E-02 Markov E=    -406.6950430     t=   390271.6
Qu      98654 E=     -406.6707846601 steps=  467 RMS= 0.84000E-03 Markov E=    -406.6950430     t=   390273.1
Qu      98655 E=     -401.5041350073 steps=  713 RMS= 0.88523E-03 Markov E=    -406.6707847     t=   390275.9
Qu      98656 E=     -406.6707790110 steps=  587 RMS= 0.98480E-03 Markov E=    -406.6707847     t=   390278.2
Qu      98657 E=     -398.5235903959 steps=  762 RMS= 0.77345E-03 Markov E=    -406.6707790     t=   390281.2
Qu      98658 E=     -402.3470744098 steps=  692 RMS= 0.85382E-03 Markov E=    -406.6707790     t=   390284.0
Qu      98659 E=     -405.1917096829 steps=  578 RMS= 0.96543E-03 Markov E=    -406.6707790     t=   390286.2
Qu      98660 E=     -397.6454698686 steps=  559 RMS= 0.91980E-03 Markov E=    -406.6707790     t=   390288.2
Qu      98661 E=     -399.3591762130 steps=  670 RMS= 0.71817E-03 Markov E=    -406.6707790     t=   390290.7
Qu      98662 E=     -406.6676975385 steps=  640 RMS= 0.91639E-03 Markov E=    -406.6707790     t=   390293.2
Qu      98663 E=     -406.6676677847 steps=  481 RMS= 0.87822E-03 Markov E=    -406.6676975     t=   390294.7
WARNING - Quench   98664  did not converge
Qu      98664 E=  1168976.4202233970 steps=10000 RMS=  9.2971     Markov E=    -406.6676678     t=   390348.4
Qu      98665 E=     -401.6138610130 steps=  774 RMS= 0.67837E-03 Markov E=    -406.6676678     t=   390351.6
Qu      98666 E=     -397.6454258446 steps=  527 RMS= 0.86908E-03 Markov E=    -401.6138610     t=   390353.5
WARNING - Quench   98667  did not converge
Qu      98667 E=  2006465.4696479990 steps=10000 RMS= 0.61659     Markov E=    -401.6138610     t=   390408.4
Qu      98668 E=     -385.2120769807 steps=  839 RMS= 0.58707E-03 Markov E=    -401.6138610     t=   390411.8
Qu      98669 E=     -403.2894975528 steps= 1232 RMS= 0.90631E-03 Markov E=    -401.6138610     t=   390417.4
Qu      98670 E=     2096.0376217368 steps=  703 RMS= 0.77720E-03 Markov E=    -403.2894976     t=   390420.1
Qu      98671 E=     -399.1757970750 steps=  794 RMS= 0.82783E-03 Markov E=    -403.2894976     t=   390423.4
Qu      98672 E=     -391.3191848320 steps=  820 RMS= 0.95443E-03 Markov E=    -399.1757971     t=   390426.7
Qu      98673 E=     -397.5186122848 steps=  731 RMS= 0.83561E-03 Markov E=    -399.1757971     t=   390429.6
Qu      98674 E=     -394.0570881048 steps=  554 RMS= 0.94972E-03 Markov E=    -399.1757971     t=   390431.5
Qu      98675 E=     -392.5896450739 steps=  801 RMS= 0.82248E-03 Markov E=    -399.1757971     t=   390434.8
Qu      98676 E=     -399.1757454542 steps=  600 RMS= 0.90086E-03 Markov E=    -399.1757971     t=   390437.1
Qu      98677 E=     -384.6195029757 steps=  768 RMS= 0.56653E-03 Markov E=    -399.1757455     t=   390440.1
Qu      98678 E=     -395.4764146270 steps=  883 RMS= 0.87904E-03 Markov E=    -399.1757455     t=   390443.7
Qu      98679 E=     -396.8757291771 steps=  550 RMS= 0.69666E-03 Markov E=    -399.1757455     t=   390445.7
Qu      98680 E=     -399.1757027764 steps=  370 RMS= 0.85657E-03 Markov E=    -399.1757455     t=   390446.7
Qu      98681 E=     -399.1757651854 steps=  680 RMS= 0.94916E-03 Markov E=    -399.1757028     t=   390449.3
Qu      98682 E=     -396.8869790740 steps=  486 RMS= 0.89542E-03 Markov E=    -399.1757652     t=   390450.9
Qu      98683 E=     -396.0190788290 steps=  697 RMS= 0.92050E-03 Markov E=    -396.8869791     t=   390453.7
Qu      98684 E=     2095.7279124591 steps=  752 RMS= 0.80032E-03 Markov E=    -396.0190788     t=   390456.7
Qu      98685 E=     -386.0893352097 steps=  581 RMS= 0.88655E-03 Markov E=    -396.0190788     t=   390458.8
Qu      98686 E=     -391.5379612091 steps=  735 RMS= 0.94548E-03 Markov E=    -396.0190788     t=   390461.7
Qu      98687 E=     -393.8745500460 steps=  786 RMS= 0.99093E-03 Markov E=    -396.0190788     t=   390464.9
Qu      98688 E=     -396.0191622899 steps=  476 RMS= 0.89767E-03 Markov E=    -396.0190788     t=   390466.4
Qu      98689 E=     -396.4711758792 steps=  578 RMS= 0.93970E-03 Markov E=    -396.0191623     t=   390468.5
Qu      98690 E=     -395.1761509028 steps=  611 RMS= 0.78494E-03 Markov E=    -396.4711759     t=   390470.7
Qu      98691 E=     -395.9889138752 steps=  661 RMS= 0.49922E-03 Markov E=    -396.4711759     t=   390473.3
Qu      98692 E=     -400.6078128197 steps=  467 RMS= 0.90234E-03 Markov E=    -395.9889139     t=   390474.7
Qu      98693 E=     -396.3266125538 steps=  596 RMS= 0.95973E-03 Markov E=    -400.6078128     t=   390476.9
WARNING - Quench   98694  did not converge
Qu      98694 E=  1072661.0562646720 steps=10000 RMS= 0.11328     Markov E=    -400.6078128     t=   390529.0
Qu      98695 E=     -400.5923084345 steps=  509 RMS= 0.99127E-03 Markov E=    -400.6078128     t=   390530.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98696  did not converge
Qu      98696 E=     -392.8431758385 steps=  985 RMS= 0.64349E-01 Markov E=    -400.5923084     t=   390534.9
Qu      98697 E=     -380.8004169356 steps=  768 RMS= 0.57350E-03 Markov E=    -400.5923084     t=   390538.0
Qu      98698 E=     -394.0423820325 steps=  778 RMS= 0.99455E-03 Markov E=    -400.5923084     t=   390541.2
Qu      98699 E=     3318.7943298986 steps=  684 RMS= 0.94382E-03 Markov E=    -400.5923084     t=   390543.7
Qu      98700 E=     -387.4660830568 steps=  688 RMS= 0.99681E-03 Markov E=    -400.5923084     t=   390546.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      98701 E=     -400.5923145231 steps=  473 RMS= 0.82073E-03 Markov E=    -400.5923084     t=   390548.0
Qu      98702 E=     -399.8353237149 steps=  616 RMS= 0.85185E-03 Markov E=    -400.5923145     t=   390550.3
Qu      98703 E=     -397.1815609907 steps=  614 RMS= 0.79963E-03 Markov E=    -399.8353237     t=   390552.6
Qu      98704 E=     -392.2287406790 steps=  966 RMS= 0.82540E-03 Markov E=    -399.8353237     t=   390556.7
Qu      98705 E=     -396.7346876205 steps=  774 RMS= 0.67623E-03 Markov E=    -399.8353237     t=   390559.9
Qu      98706 E=     -390.5512413663 steps=  809 RMS= 0.93108E-03 Markov E=    -399.8353237     t=   390563.1
Qu      98707 E=     -374.4454748851 steps=  654 RMS= 0.85639E-03 Markov E=    -399.8353237     t=   390565.6
Qu      98708 E=     -399.5615927595 steps=  772 RMS= 0.84896E-03 Markov E=    -399.8353237     t=   390568.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98709  did not converge
Qu      98709 E=   558725.5849637516 steps= 6634 RMS= 0.60734E-01 Markov E=    -399.5615928     t=   390605.1
Qu      98710 E=     -394.7295142723 steps=  820 RMS= 0.88345E-03 Markov E=    -399.5615928     t=   390608.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98711  did not converge
Qu      98711 E=     -393.0320400531 steps=  982 RMS=  23.543     Markov E=    -399.5615928     t=   390612.6
Qu      98712 E=     -398.9930946708 steps=  646 RMS= 0.99737E-03 Markov E=    -399.5615928     t=   390615.1
Qu      98713 E=     -385.6201366634 steps= 1143 RMS= 0.73291E-03 Markov E=    -399.5615928     t=   390620.0
Qu      98714 E=     -397.8040934763 steps=  761 RMS= 0.92634E-03 Markov E=    -399.5615928     t=   390623.0
Qu      98715 E=     -390.9784466482 steps=  679 RMS= 0.97818E-03 Markov E=    -397.8040935     t=   390625.6
Qu      98716 E=     -395.6822436822 steps=  715 RMS= 0.92703E-03 Markov E=    -397.8040935     t=   390628.4
Qu      98717 E=     -395.4005833811 steps=  760 RMS= 0.59741E-03 Markov E=    -397.8040935     t=   390631.4
Qu      98718 E=     -397.5504822956 steps=  506 RMS= 0.92576E-03 Markov E=    -397.8040935     t=   390633.1
Qu      98719 E=     -397.5984513212 steps=  989 RMS= 0.84275E-03 Markov E=    -397.8040935     t=   390637.3
Qu      98720 E=     -394.0076583894 steps=  675 RMS= 0.90904E-03 Markov E=    -397.5984513     t=   390639.9
Qu      98721 E=     -386.9068606752 steps=  527 RMS= 0.93655E-03 Markov E=    -397.5984513     t=   390641.7
Qu      98722 E=     -394.0077815802 steps=  735 RMS= 0.75580E-03 Markov E=    -397.5984513     t=   390644.7
Qu      98723 E=     -392.7566075580 steps=  614 RMS= 0.97537E-03 Markov E=    -397.5984513     t=   390646.9
Qu      98724 E=     -390.2240546637 steps=  606 RMS= 0.93462E-03 Markov E=    -397.5984513     t=   390649.2
Qu      98725 E=     -398.1886144254 steps=  413 RMS= 0.92044E-03 Markov E=    -397.5984513     t=   390650.4
Qu      98726 E=     -395.0339233984 steps=  717 RMS= 0.79103E-03 Markov E=    -398.1886144     t=   390653.3
Qu      98727 E=     3280.2258796486 steps= 1287 RMS= 0.83140E-03 Markov E=    -398.1886144     t=   390659.2
Qu      98728 E=     -379.3685222399 steps=  677 RMS= 0.89971E-03 Markov E=    -398.1886144     t=   390661.6
Qu      98729 E=     -395.9486298144 steps=  835 RMS= 0.76386E-03 Markov E=    -398.1886144     t=   390665.1
Qu      98730 E=     -395.9483707602 steps=  886 RMS= 0.83474E-03 Markov E=    -398.1886144     t=   390668.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98731  did not converge
Qu      98731 E=     -382.9360608998 steps=  994 RMS= 0.63530E-02 Markov E=    -398.1886144     t=   390673.5
Qu      98732 E=     -393.8345911161 steps=  525 RMS= 0.88576E-03 Markov E=    -398.1886144     t=   390675.3
Qu      98733 E=     -398.7473343664 steps=  498 RMS= 0.98519E-03 Markov E=    -398.1886144     t=   390677.0
Qu      98734 E=     -393.4033684488 steps=  700 RMS= 0.91933E-03 Markov E=    -398.7473344     t=   390679.9
Qu      98735 E=     -393.4034288576 steps=  594 RMS= 0.75296E-03 Markov E=    -393.4033684     t=   390682.1
Qu      98736 E=     -383.7649135855 steps=  802 RMS= 0.72144E-03 Markov E=    -393.4034289     t=   390685.4
Qu      98737 E=     -381.8789501594 steps=  755 RMS= 0.85995E-03 Markov E=    -393.4034289     t=   390688.3
Qu      98738 E=     -389.8811847492 steps=  463 RMS= 0.89282E-03 Markov E=    -393.4034289     t=   390689.8
Qu      98739 E=     -393.4036442026 steps=  706 RMS= 0.74545E-03 Markov E=    -393.4034289     t=   390692.6
Qu      98740 E=     2085.5341410549 steps=  593 RMS= 0.94511E-03 Markov E=    -393.4036442     t=   390694.8
Qu      98741 E=     -388.4760171064 steps=  675 RMS= 0.74418E-03 Markov E=    -393.4036442     t=   390697.4
Qu      98742 E=     -393.9426572299 steps=  979 RMS= 0.84224E-03 Markov E=    -393.4036442     t=   390701.6
Qu      98743 E=     -385.1210187450 steps=  861 RMS= 0.60249E-03 Markov E=    -393.9426572     t=   390705.2
Qu      98744 E=     -379.2090488565 steps=  885 RMS= 0.94239E-03 Markov E=    -393.9426572     t=   390708.8
Qu      98745 E=     -374.1917234975 steps=  907 RMS= 0.95729E-03 Markov E=    -393.9426572     t=   390712.5
Qu      98746 E=     -391.7836304571 steps=  516 RMS= 0.88193E-03 Markov E=    -393.9426572     t=   390714.3
Qu      98747 E=     -388.4012454290 steps=  824 RMS= 0.91515E-03 Markov E=    -391.7836305     t=   390717.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98748  did not converge
Qu      98748 E=     2779.0743664939 steps=  997 RMS= 0.57580E-01 Markov E=    -391.7836305     t=   390722.1
Qu      98749 E=     -383.5289256862 steps=  903 RMS= 0.99747E-03 Markov E=    -391.7836305     t=   390725.7
Qu      98750 E=     -378.2877171685 steps=  777 RMS= 0.69602E-03 Markov E=    -391.7836305     t=   390728.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      98751 E=     -394.7058787905 steps=  567 RMS= 0.74168E-03 Markov E=    -391.7836305     t=   390730.8
Qu      98752 E=     -376.3389311629 steps=  943 RMS= 0.67039E-03 Markov E=    -394.7058788     t=   390734.6
Qu      98753 E=     -380.6734966462 steps=  737 RMS= 0.81673E-03 Markov E=    -394.7058788     t=   390737.5
Qu      98754 E=     -372.5707567698 steps=  666 RMS= 0.93967E-03 Markov E=    -394.7058788     t=   390740.1
Qu      98755 E=     2979.5981856044 steps=  671 RMS= 0.78971E-03 Markov E=    -394.7058788     t=   390742.7
Qu      98756 E=     -393.9364934854 steps=  371 RMS= 0.79788E-03 Markov E=    -394.7058788     t=   390743.8
Qu      98757 E=     2981.3966097174 steps=  923 RMS= 0.82854E-03 Markov E=    -394.7058788     t=   390747.7
Qu      98758 E=     -386.4113216744 steps=  575 RMS= 0.98172E-03 Markov E=    -394.7058788     t=   390749.8
Qu      98759 E=     -391.1899221311 steps=  554 RMS= 0.95987E-03 Markov E=    -394.7058788     t=   390751.7
Qu      98760 E=     -394.7058614770 steps=  728 RMS= 0.91307E-03 Markov E=    -394.7058788     t=   390754.7
Qu      98761 E=     -379.6301102281 steps=  923 RMS= 0.48283E-03 Markov E=    -394.7058615     t=   390758.4
Qu      98762 E=     -376.9486374144 steps=  652 RMS= 0.98158E-03 Markov E=    -394.7058615     t=   390760.9
Qu      98763 E=     -378.3386945222 steps=  658 RMS= 0.59156E-03 Markov E=    -394.7058615     t=   390763.4
Qu      98764 E=     -380.7580526277 steps=  555 RMS= 0.93670E-03 Markov E=    -394.7058615     t=   390765.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98765  did not converge
Qu      98765 E=     -376.9966885339 steps=  996 RMS= 0.58981     Markov E=    -394.7058615     t=   390769.8
Qu      98766 E=     3274.9558082951 steps=  752 RMS= 0.97982E-03 Markov E=    -394.7058615     t=   390772.8
Qu      98767 E=     2996.0629951252 steps=  686 RMS= 0.86815E-03 Markov E=    -394.7058615     t=   390775.5
Qu      98768 E=     -377.4572904182 steps=  840 RMS= 0.97372E-03 Markov E=    -394.7058615     t=   390778.9
Qu      98769 E=   148727.7551652680 steps= 5328 RMS= 0.80971E-03 Markov E=    -394.7058615     t=   390806.8
Qu      98770 E=     -390.0138988144 steps=  634 RMS= 0.97990E-03 Markov E=    -394.7058615     t=   390809.2
Qu      98771 E=     -384.3405014050 steps=  680 RMS= 0.64657E-03 Markov E=    -394.7058615     t=   390811.8
Qu      98772 E=     -390.2169153387 steps=  457 RMS= 0.98832E-03 Markov E=    -394.7058615     t=   390813.3
Qu      98773 E=     -386.5097178389 steps=  727 RMS= 0.77336E-03 Markov E=    -394.7058615     t=   390816.2
Qu      98774 E=     -384.1283659941 steps=  904 RMS= 0.79596E-03 Markov E=    -394.7058615     t=   390820.0
Qu      98775 E=     -393.1891063321 steps=  918 RMS= 0.68946E-03 Markov E=    -394.7058615     t=   390824.0
Qu      98776 E=     -367.3828695313 steps=  702 RMS= 0.98655E-03 Markov E=    -394.7058615     t=   390826.6
Qu      98777 E=     -385.4665166949 steps=  623 RMS= 0.99348E-03 Markov E=    -394.7058615     t=   390829.0
Qu      98778 E=     -390.6307813175 steps=  603 RMS= 0.85122E-03 Markov E=    -394.7058615     t=   390831.2
Qu      98779 E=     -395.1911646391 steps=  380 RMS= 0.98570E-03 Markov E=    -394.7058615     t=   390832.3
Qu      98780 E=     -376.6356772181 steps=  680 RMS= 0.66699E-03 Markov E=    -395.1911646     t=   390834.8
Qu      98781 E=     -381.3076275881 steps=  693 RMS= 0.93687E-03 Markov E=    -395.1911646     t=   390837.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98782  did not converge
Qu      98782 E=   605108.6361145400 steps= 9030 RMS= 0.16819E-01 Markov E=    -395.1911646     t=   390885.9
Qu      98783 E=     -376.8257385658 steps=  672 RMS= 0.85401E-03 Markov E=    -395.1911646     t=   390888.6
Qu      98784 E=     -385.8164428747 steps=  633 RMS= 0.89387E-03 Markov E=    -395.1911646     t=   390891.0
Qu      98785 E=     -380.6650893261 steps=  862 RMS= 0.90593E-03 Markov E=    -395.1911646     t=   390894.6
Qu      98786 E=     -401.0667892819 steps=  872 RMS= 0.96745E-03 Markov E=    -395.1911646     t=   390898.3
Qu      98787 E=     -382.3527257384 steps=  617 RMS= 0.89708E-03 Markov E=    -401.0667893     t=   390900.7
Qu      98788 E=     -382.0944794846 steps=  711 RMS= 0.89148E-03 Markov E=    -401.0667893     t=   390903.5
WARNING - Quench   98789  did not converge
Qu      98789 E=   550025.6941939692 steps=10000 RMS= 0.14106E-01 Markov E=    -401.0667893     t=   390956.3
Qu      98790 E=     -388.7644044585 steps=  455 RMS= 0.89416E-03 Markov E=    -401.0667893     t=   390957.8
Qu      98791 E=     -401.0649315010 steps=  540 RMS= 0.81575E-03 Markov E=    -401.0667893     t=   390959.7
Qu      98792 E=   148719.6870004600 steps= 4167 RMS= 0.86294E-03 Markov E=    -401.0649315     t=   390981.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98793  did not converge
Qu      98793 E=     -401.0649803852 steps=  986 RMS= 0.58353E-02 Markov E=    -401.0649315     t=   390985.8
Qu      98794 E=     -395.2880344778 steps=  352 RMS= 0.88667E-03 Markov E=    -401.0649804     t=   390986.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98795  did not converge
Qu      98795 E=   559077.8283498931 steps= 6877 RMS= 0.19251E-01 Markov E=    -395.2880345     t=   391024.0
Qu      98796 E=     -376.5630775390 steps=  798 RMS= 0.94269E-03 Markov E=    -395.2880345     t=   391027.3
Qu      98797 E=     -398.8704954699 steps=  672 RMS= 0.86213E-03 Markov E=    -395.2880345     t=   391030.0
Qu      98798 E=     -387.5590942219 steps=  576 RMS= 0.90612E-03 Markov E=    -398.8704955     t=   391032.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98799  did not converge
Qu      98799 E=     -385.8548921785 steps=  988 RMS= 0.13939     Markov E=    -398.8704955     t=   391036.5
Qu      98800 E=     -388.8371590936 steps=  543 RMS= 0.99255E-03 Markov E=    -398.8704955     t=   391038.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      98801 E=     -363.3246005969 steps=  662 RMS= 0.81989E-03 Markov E=    -398.8704955     t=   391041.1
Qu      98802 E=     -400.9512954486 steps=  601 RMS= 0.92222E-03 Markov E=    -398.8704955     t=   391043.3
Qu      98803 E=     -391.5185189108 steps=  452 RMS= 0.82736E-03 Markov E=    -400.9512954     t=   391044.8
Qu      98804 E=     -400.2488774329 steps=  851 RMS= 0.85519E-03 Markov E=    -400.9512954     t=   391048.4
Qu      98805 E=     -400.2487955889 steps=  398 RMS= 0.87647E-03 Markov E=    -400.2488774     t=   391049.6
Qu      98806 E=     -402.3974460635 steps=  666 RMS= 0.95224E-03 Markov E=    -400.2487956     t=   391052.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98807  did not converge
Qu      98807 E=   560161.7436729408 steps= 7096 RMS= 0.45078E-02 Markov E=    -402.3974461     t=   391090.3
Qu      98808 E=     -384.8906214458 steps= 1017 RMS= 0.65077E-03 Markov E=    -402.3974461     t=   391094.8
Qu      98809 E=     -387.4793008477 steps=  715 RMS= 0.77176E-03 Markov E=    -402.3974461     t=   391097.6
Qu      98810 E=     -378.8230320306 steps=  901 RMS= 0.98153E-03 Markov E=    -402.3974461     t=   391101.1
Qu      98811 E=     -402.5054663280 steps=  660 RMS= 0.98893E-03 Markov E=    -402.3974461     t=   391103.6
Qu      98812 E=   148656.9177679096 steps= 3628 RMS= 0.62119E-03 Markov E=    -402.5054663     t=   391122.7
Qu      98813 E=     -379.8831958978 steps=  638 RMS= 0.60810E-03 Markov E=    -402.5054663     t=   391125.1
Qu      98814 E=     -403.1986097329 steps=  533 RMS= 0.97534E-03 Markov E=    -402.5054663     t=   391127.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98815  did not converge
Qu      98815 E=   556609.6068217981 steps= 7610 RMS= 0.99499E-02 Markov E=    -403.1986097     t=   391167.7
Qu      98816 E=     -384.4657160763 steps=  949 RMS= 0.87533E-03 Markov E=    -403.1986097     t=   391171.5
Qu      98817 E=     -395.1083853705 steps=  474 RMS= 0.96544E-03 Markov E=    -403.1986097     t=   391173.1
Qu      98818 E=     -399.5452513486 steps=  524 RMS= 0.77165E-03 Markov E=    -403.1986097     t=   391174.9
Qu      98819 E=     -403.2162607992 steps=  644 RMS= 0.90589E-03 Markov E=    -403.1986097     t=   391177.4
Qu      98820 E=     -382.6922438330 steps=  539 RMS= 0.88184E-03 Markov E=    -403.2162608     t=   391179.3
Qu      98821 E=     -384.0081112438 steps=  821 RMS= 0.97457E-03 Markov E=    -403.2162608     t=   391182.7
Qu      98822 E=     -384.1175348005 steps=  586 RMS= 0.98462E-03 Markov E=    -403.2162608     t=   391184.8
Qu      98823 E=     2073.3062239577 steps=  683 RMS= 0.99014E-03 Markov E=    -403.2162608     t=   391187.6
Qu      98824 E=     -381.8361163464 steps=  703 RMS= 0.69801E-03 Markov E=    -403.2162608     t=   391190.2
Qu      98825 E=     -379.0891270709 steps=  954 RMS= 0.90602E-03 Markov E=    -403.2162608     t=   391194.3
Qu      98826 E=     -401.0920262146 steps=  412 RMS= 0.80075E-03 Markov E=    -403.2162608     t=   391195.5
Qu      98827 E=     -403.1985790310 steps=  597 RMS= 0.93754E-03 Markov E=    -403.2162608     t=   391197.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98828  did not converge
Qu      98828 E=     2979.0514525727 steps=  997 RMS= 0.16222E-01 Markov E=    -403.1985790     t=   391202.3
Qu      98829 E=     -381.8663338284 steps=  714 RMS= 0.91434E-03 Markov E=    -403.1985790     t=   391205.1
Qu      98830 E=     2103.9603696906 steps=  950 RMS= 0.96176E-03 Markov E=    -403.1985790     t=   391209.2
Qu      98831 E=     -403.3163830192 steps=  675 RMS= 0.92856E-03 Markov E=    -403.1985790     t=   391211.8
Qu      98832 E=     -403.2260880520 steps=  602 RMS= 0.81671E-03 Markov E=    -403.3163830     t=   391214.1
Qu      98833 E=     -397.2399320610 steps=  638 RMS= 0.97246E-03 Markov E=    -403.2260881     t=   391216.5
Qu      98834 E=     -396.8723843937 steps=  741 RMS= 0.87844E-03 Markov E=    -403.2260881     t=   391219.4
Qu      98835 E=     -398.1682867127 steps=  931 RMS= 0.87026E-03 Markov E=    -403.2260881     t=   391223.4
Qu      98836 E=     -399.9324151244 steps=  860 RMS= 0.72594E-03 Markov E=    -403.2260881     t=   391227.0
Qu      98837 E=     -400.2716186210 steps=  427 RMS= 0.98779E-03 Markov E=    -403.2260881     t=   391228.3
Qu      98838 E=     2098.7346803753 steps=  884 RMS= 0.95620E-03 Markov E=    -403.2260881     t=   391232.0
Qu      98839 E=     -385.7198168149 steps= 1123 RMS= 0.87861E-03 Markov E=    -403.2260881     t=   391236.7
Qu      98840 E=     -378.8248852584 steps= 1068 RMS= 0.88169E-03 Markov E=    -403.2260881     t=   391241.5
Qu      98841 E=     -385.7796178396 steps=  818 RMS= 0.90453E-03 Markov E=    -403.2260881     t=   391244.8
Qu      98842 E=     -403.2260323222 steps=  459 RMS= 0.90407E-03 Markov E=    -403.2260881     t=   391246.3
Qu      98843 E=     -387.8044378692 steps=  801 RMS= 0.71460E-03 Markov E=    -403.2260323     t=   391249.5
Qu      98844 E=     -378.2197090708 steps=  811 RMS= 0.94363E-03 Markov E=    -403.2260323     t=   391252.6
Qu      98845 E=     -385.5065276434 steps=  872 RMS= 0.97789E-03 Markov E=    -403.2260323     t=   391256.3
Qu      98846 E=     -401.3921913007 steps=  713 RMS= 0.94693E-03 Markov E=    -403.2260323     t=   391259.1
Qu      98847 E=     -397.2399210266 steps=  588 RMS= 0.77941E-03 Markov E=    -403.2260323     t=   391261.2
Qu      98848 E=     -403.2260734230 steps=  593 RMS= 0.97452E-03 Markov E=    -403.2260323     t=   391263.4
Qu      98849 E=     -383.3401025755 steps=  836 RMS= 0.57131E-03 Markov E=    -403.2260734     t=   391266.7
Qu      98850 E=     -401.0867082762 steps=  392 RMS= 0.94595E-03 Markov E=    -403.2260734     t=   391267.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      98851 E=     -400.2716168305 steps=  409 RMS= 0.99943E-03 Markov E=    -403.2260734     t=   391269.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98852  did not converge
Qu      98852 E=   551063.9410481079 steps= 7536 RMS= 0.80161E-02 Markov E=    -403.2260734     t=   391309.8
Qu      98853 E=     -365.9842376680 steps=  841 RMS= 0.85042E-03 Markov E=    -403.2260734     t=   391313.3
Qu      98854 E=     -369.6938702440 steps=  807 RMS= 0.99441E-03 Markov E=    -403.2260734     t=   391316.7
Qu      98855 E=     -388.0566527387 steps=  855 RMS= 0.66689E-03 Markov E=    -403.2260734     t=   391320.3
Qu      98856 E=     -381.0656277848 steps=  804 RMS= 0.70830E-03 Markov E=    -403.2260734     t=   391323.6
Qu      98857 E=     -391.9331942426 steps=  867 RMS= 0.98009E-03 Markov E=    -403.2260734     t=   391327.2
Qu      98858 E=     -380.5889879948 steps=  734 RMS= 0.77231E-03 Markov E=    -403.2260734     t=   391330.2
Qu      98859 E=     -397.2398702456 steps=  476 RMS= 0.97375E-03 Markov E=    -403.2260734     t=   391331.7
Qu      98860 E=     -385.3539814466 steps=  713 RMS= 0.99021E-03 Markov E=    -403.2260734     t=   391334.6
Qu      98861 E=     -385.6310307781 steps=  825 RMS= 0.80894E-03 Markov E=    -403.2260734     t=   391337.9
Qu      98862 E=     -393.4236642847 steps=  489 RMS= 0.95386E-03 Markov E=    -403.2260734     t=   391339.5
Qu      98863 E=     -403.2260541505 steps=  344 RMS= 0.97563E-03 Markov E=    -403.2260734     t=   391340.5
Qu      98864 E=     -403.2260629371 steps=  604 RMS= 0.98836E-03 Markov E=    -403.2260542     t=   391342.7
Qu      98865 E=     -398.2824357850 steps=  757 RMS= 0.87191E-03 Markov E=    -403.2260629     t=   391345.8
Qu      98866 E=     -403.2260239148 steps=  452 RMS= 0.96827E-03 Markov E=    -403.2260629     t=   391347.2
Qu      98867 E=     -390.4717022320 steps=  752 RMS= 0.87626E-03 Markov E=    -403.2260239     t=   391350.2
Qu      98868 E=     -392.7845636775 steps=  783 RMS= 0.90433E-03 Markov E=    -403.2260239     t=   391353.4
Qu      98869 E=     -379.7867400417 steps=  786 RMS= 0.84981E-03 Markov E=    -403.2260239     t=   391356.5
Qu      98870 E=     -403.2279796854 steps=  635 RMS= 0.93975E-03 Markov E=    -403.2260239     t=   391358.8
Qu      98871 E=     -401.0181842220 steps=  893 RMS= 0.91689E-03 Markov E=    -403.2279797     t=   391362.7
Qu      98872 E=     -404.7453476458 steps=  720 RMS= 0.87387E-03 Markov E=    -403.2279797     t=   391365.5
Qu      98873 E=     -388.0114259260 steps=  613 RMS= 0.89762E-03 Markov E=    -404.7453476     t=   391367.8
Qu      98874 E=     -385.4729158353 steps=  616 RMS= 0.90867E-03 Markov E=    -404.7453476     t=   391370.1
Qu      98875 E=     -387.7995568119 steps= 1000 RMS= 0.51692E-03 Markov E=    -404.7453476     t=   391374.4
Qu      98876 E=     -403.2260793883 steps=  406 RMS= 0.94420E-03 Markov E=    -404.7453476     t=   391375.6
Qu      98877 E=     -403.2260817191 steps=  666 RMS= 0.96431E-03 Markov E=    -404.7453476     t=   391378.2
Qu      98878 E=     -379.0606582026 steps=  652 RMS= 0.94293E-03 Markov E=    -403.2260817     t=   391380.7
Qu      98879 E=     -385.5646406408 steps=  630 RMS= 0.75165E-03 Markov E=    -403.2260817     t=   391383.1
Qu      98880 E=     -397.2399025381 steps=  706 RMS= 0.81375E-03 Markov E=    -403.2260817     t=   391385.9
Qu      98881 E=     -383.7237393355 steps=  902 RMS= 0.90693E-03 Markov E=    -403.2260817     t=   391389.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98882  did not converge
Qu      98882 E=   609751.7715042608 steps=  347 RMS=  139.98     Markov E=    -403.2260817     t=   391391.2
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      98883 E=     -386.4967869018 steps=  869 RMS= 0.68966E-03 Markov E=    -403.2260817     t=   391394.8
Qu      98884 E=     -392.5053614350 steps=  731 RMS= 0.83737E-03 Markov E=    -403.2260817     t=   391397.8
Qu      98885 E=     -379.8597318151 steps=  972 RMS= 0.61411E-03 Markov E=    -403.2260817     t=   391401.7
Qu      98886 E=     -384.0081898613 steps=  675 RMS= 0.81278E-03 Markov E=    -403.2260817     t=   391404.3
Qu      98887 E=     -403.2260728124 steps=  624 RMS= 0.84809E-03 Markov E=    -403.2260817     t=   391406.7
Qu      98888 E=     -401.4249780384 steps=  477 RMS= 0.82329E-03 Markov E=    -403.2260728     t=   391408.3
Qu      98889 E=     -403.2260731189 steps=  520 RMS= 0.88748E-03 Markov E=    -403.2260728     t=   391410.1
Qu      98890 E=     -403.2260851018 steps=  420 RMS= 0.83249E-03 Markov E=    -403.2260731     t=   391411.4
Qu      98891 E=     -385.8235686884 steps=  875 RMS= 0.75113E-03 Markov E=    -403.2260851     t=   391415.0
Qu      98892 E=     -402.2953821428 steps=  427 RMS= 0.93836E-03 Markov E=    -403.2260851     t=   391416.4
Qu      98893 E=     -377.1017493309 steps=  896 RMS= 0.94814E-03 Markov E=    -402.2953821     t=   391420.0
Qu      98894 E=     2091.7800788201 steps=  568 RMS= 0.89779E-03 Markov E=    -402.2953821     t=   391422.1
Qu      98895 E=   149514.7879055396 steps= 3692 RMS= 0.71204E-03 Markov E=    -402.2953821     t=   391441.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98896  did not converge
Qu      98896 E=     -381.6680705279 steps=  990 RMS= 0.29079     Markov E=    -402.2953821     t=   391446.1
Qu      98897 E=     -402.2953791867 steps=  427 RMS= 0.91245E-03 Markov E=    -402.2953821     t=   391447.4
Qu      98898 E=     -402.2953414078 steps=  569 RMS= 0.94329E-03 Markov E=    -402.2953792     t=   391449.5
Qu      98899 E=     -402.2979586431 steps=  938 RMS= 0.97907E-03 Markov E=    -402.2953414     t=   391453.5
Qu      98900 E=     -385.6947008508 steps=  729 RMS= 0.85432E-03 Markov E=    -402.2979586     t=   391456.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      98901 E=     -378.8502945838 steps=  716 RMS= 0.68680E-03 Markov E=    -402.2979586     t=   391459.3
Qu      98902 E=     -401.9193580826 steps=  396 RMS= 0.91952E-03 Markov E=    -402.2979586     t=   391460.4
Qu      98903 E=     -401.9193479627 steps=  497 RMS= 0.96226E-03 Markov E=    -401.9193581     t=   391462.1
Qu      98904 E=     -394.4905017929 steps=  404 RMS= 0.87254E-03 Markov E=    -401.9193480     t=   391463.3
Qu      98905 E=     -383.7382201861 steps=  527 RMS= 0.85711E-03 Markov E=    -401.9193480     t=   391465.1
Qu      98906 E=     -401.9193203256 steps=  791 RMS= 0.88301E-03 Markov E=    -401.9193480     t=   391468.4
Qu      98907 E=     -402.0173922989 steps=  668 RMS= 0.93170E-03 Markov E=    -401.9193203     t=   391471.0
Qu      98908 E=     -378.6418875265 steps=  846 RMS= 0.85762E-03 Markov E=    -402.0173923     t=   391474.3
Qu      98909 E=     -402.0172091690 steps=  485 RMS= 0.98917E-03 Markov E=    -402.0173923     t=   391475.9
Qu      98910 E=     6826.6082534214 steps=  920 RMS= 0.88943E-03 Markov E=    -402.0172092     t=   391479.9
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu      98911 E=     -386.2393160071 steps=  721 RMS= 0.97652E-03 Markov E=    -402.0172092     t=   391482.8
Qu      98912 E=     -396.6518947516 steps=  948 RMS= 0.98058E-03 Markov E=    -402.0172092     t=   391486.8
Qu      98913 E=     -388.6271898662 steps=  558 RMS= 0.88808E-03 Markov E=    -402.0172092     t=   391488.8
Qu      98914 E=     -384.2363728648 steps=  968 RMS= 0.71066E-03 Markov E=    -402.0172092     t=   391492.9
Qu      98915 E=     -402.0171872775 steps=  460 RMS= 0.81700E-03 Markov E=    -402.0172092     t=   391494.4
Qu      98916 E=     -402.0172011630 steps=  605 RMS= 0.85947E-03 Markov E=    -402.0171873     t=   391496.6
Qu      98917 E=     -379.5175960661 steps=  883 RMS= 0.95165E-03 Markov E=    -402.0172012     t=   391500.4
Qu      98918 E=     -399.9117019200 steps=  733 RMS= 0.93831E-03 Markov E=    -402.0172012     t=   391503.3
Qu      98919 E=     -390.4455455792 steps=  785 RMS= 0.80805E-03 Markov E=    -402.0172012     t=   391506.5
Qu      98920 E=     -399.9106596813 steps=  925 RMS= 0.79023E-03 Markov E=    -402.0172012     t=   391510.4
Qu      98921 E=     -372.3388108268 steps=  570 RMS= 0.87048E-03 Markov E=    -399.9106597     t=   391512.5
Qu      98922 E=     -387.5290422554 steps=  604 RMS= 0.89283E-03 Markov E=    -399.9106597     t=   391514.7
Qu      98923 E=     -402.8479550445 steps=  469 RMS= 0.98579E-03 Markov E=    -399.9106597     t=   391516.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98924  did not converge
Qu      98924 E=  1107458.6345506330 steps= 6769 RMS= 0.62732E-02 Markov E=    -402.8479550     t=   391552.8
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu      98925 E=     -403.0449326050 steps=  496 RMS= 0.98421E-03 Markov E=    -402.8479550     t=   391554.5
Qu      98926 E=     -391.2001158178 steps=  847 RMS= 0.94174E-03 Markov E=    -403.0449326     t=   391558.0
Qu      98927 E=     -397.9280615788 steps=  521 RMS= 0.92965E-03 Markov E=    -403.0449326     t=   391559.8
Qu      98928 E=     -378.3554398606 steps=  688 RMS= 0.94496E-03 Markov E=    -403.0449326     t=   391562.5
Qu      98929 E=     -403.0449444495 steps=  646 RMS= 0.81807E-03 Markov E=    -403.0449326     t=   391565.0
Qu      98930 E=     -385.5092855084 steps=  477 RMS= 0.81779E-03 Markov E=    -403.0449444     t=   391566.6
WARNING - Quench   98931  did not converge
Qu      98931 E=   602059.6198286907 steps=10000 RMS= 0.90842E-01 Markov E=    -403.0449444     t=   391620.2
WARNING - Quench   98932  did not converge
Qu      98932 E=  1734957.3328209840 steps=10000 RMS= 0.73841E-01 Markov E=    -403.0449444     t=   391674.7
Qu      98933 E=     -403.0449137558 steps=  689 RMS= 0.95002E-03 Markov E=    -403.0449444     t=   391677.4
Qu      98934 E=   148656.5859275596 steps= 4261 RMS= 0.98363E-03 Markov E=    -403.0449138     t=   391699.8
Qu      98935 E=     -387.5001652226 steps=  527 RMS= 0.74515E-03 Markov E=    -403.0449138     t=   391701.6
Qu      98936 E=     -403.0449053915 steps=  322 RMS= 0.99806E-03 Markov E=    -403.0449138     t=   391702.5
Qu      98937 E=     -399.1325239022 steps=  637 RMS= 0.95289E-03 Markov E=    -403.0449054     t=   391705.0
Qu      98938 E=     -403.0449435880 steps=  494 RMS= 0.87897E-03 Markov E=    -403.0449054     t=   391706.6
Qu      98939 E=     -394.0508070579 steps=  577 RMS= 0.88153E-03 Markov E=    -403.0449436     t=   391708.7
Qu      98940 E=     -391.2000926351 steps=  735 RMS= 0.76662E-03 Markov E=    -403.0449436     t=   391711.7
Qu      98941 E=     -383.2708226063 steps=  793 RMS= 0.81413E-03 Markov E=    -403.0449436     t=   391715.0
Qu      98942 E=     -386.8925180896 steps=  715 RMS= 0.74094E-03 Markov E=    -403.0449436     t=   391717.9
Qu      98943 E=     -398.5326563379 steps=  725 RMS= 0.82902E-03 Markov E=    -403.0449436     t=   391720.7
Qu      98944 E=     -403.0449412037 steps=  417 RMS= 0.78205E-03 Markov E=    -403.0449436     t=   391722.0
Qu      98945 E=     -393.7047809076 steps=  671 RMS= 0.88005E-03 Markov E=    -403.0449412     t=   391724.7
Qu      98946 E=     -378.5628856762 steps=  870 RMS= 0.74450E-03 Markov E=    -403.0449412     t=   391728.1
Qu      98947 E=     -384.4431796236 steps= 1074 RMS= 0.85309E-03 Markov E=    -403.0449412     t=   391732.7
Qu      98948 E=     -403.0448878549 steps=  396 RMS= 0.90767E-03 Markov E=    -403.0449412     t=   391733.9
Qu      98949 E=     -401.7821862111 steps=  493 RMS= 0.71027E-03 Markov E=    -403.0448879     t=   391735.6
Qu      98950 E=     -396.1291936776 steps=  425 RMS= 0.89598E-03 Markov E=    -401.7821862     t=   391736.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      98951 E=     -396.7991942561 steps=  682 RMS= 0.66562E-03 Markov E=    -401.7821862     t=   391739.5
Qu      98952 E=     -397.9280505349 steps=  493 RMS= 0.95056E-03 Markov E=    -401.7821862     t=   391741.2
Qu      98953 E=     -393.2806217248 steps=  963 RMS= 0.67875E-03 Markov E=    -401.7821862     t=   391745.3
Qu      98954 E=     -401.7821716389 steps=  334 RMS= 0.95534E-03 Markov E=    -401.7821862     t=   391746.2
Qu      98955 E=     -402.1441096961 steps=  819 RMS= 0.96456E-03 Markov E=    -401.7821716     t=   391749.6
Qu      98956 E=     -400.6242325455 steps=  379 RMS= 0.91708E-03 Markov E=    -402.1441097     t=   391750.7
Qu      98957 E=     -383.1988863532 steps=  812 RMS= 0.98320E-03 Markov E=    -402.1441097     t=   391753.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98958  did not converge
Qu      98958 E=  1117022.8181171200 steps= 8092 RMS= 0.49703E-02 Markov E=    -402.1441097     t=   391797.2
Qu      98959 E=     2083.4800933742 steps=  871 RMS= 0.65712E-03 Markov E=    -402.1441097     t=   391800.9
Qu      98960 E=     -402.1194889255 steps=  678 RMS= 0.71763E-03 Markov E=    -402.1441097     t=   391803.6
Qu      98961 E=     -392.7413223312 steps=  750 RMS= 0.90817E-03 Markov E=    -402.1194889     t=   391806.6
Qu      98962 E=     -391.2193996654 steps=  666 RMS= 0.92145E-03 Markov E=    -402.1194889     t=   391809.2
Qu      98963 E=     -397.8080798663 steps=  719 RMS= 0.87497E-03 Markov E=    -402.1194889     t=   391812.1
Qu      98964 E=     -404.7709077213 steps=  352 RMS= 0.75304E-03 Markov E=    -402.1194889     t=   391813.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98965  did not converge
Qu      98965 E=     -402.5768127760 steps=  994 RMS= 0.13592E-01 Markov E=    -404.7709077     t=   391817.5
Qu      98966 E=     -396.2267776093 steps=  370 RMS= 0.86877E-03 Markov E=    -404.7709077     t=   391818.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98967  did not converge
Qu      98967 E=     -399.4796603507 steps=  984 RMS= 0.15012E-01 Markov E=    -404.7709077     t=   391822.9
Qu      98968 E=     -391.8586171327 steps=  834 RMS= 0.95962E-03 Markov E=    -404.7709077     t=   391826.4
Qu      98969 E=     -404.7710511515 steps=  846 RMS= 0.98630E-03 Markov E=    -404.7709077     t=   391830.0
Qu      98970 E=     2983.0864273012 steps=  744 RMS= 0.95133E-03 Markov E=    -404.7710512     t=   391832.9
Qu      98971 E=     -399.4807319901 steps=  482 RMS= 0.98009E-03 Markov E=    -404.7710512     t=   391834.5
Qu      98972 E=     -404.7709137392 steps=  400 RMS= 0.98953E-03 Markov E=    -404.7710512     t=   391835.7
Qu      98973 E=     -386.5357085860 steps=  854 RMS= 0.68693E-03 Markov E=    -404.7709137     t=   391839.3
Qu      98974 E=     -397.5707983778 steps=  729 RMS= 0.98739E-03 Markov E=    -404.7709137     t=   391842.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98975  did not converge
Qu      98975 E=   560115.3714845156 steps= 8423 RMS= 0.22912E-01 Markov E=    -404.7709137     t=   391889.3
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      98976 E=     -404.7709394820 steps= 1112 RMS= 0.95409E-03 Markov E=    -404.7709137     t=   391894.2
Qu      98977 E=     -391.6297734844 steps=  733 RMS= 0.93391E-03 Markov E=    -404.7709395     t=   391897.1
Qu      98978 E=     -404.7854020250 steps=  782 RMS= 0.82460E-03 Markov E=    -404.7709395     t=   391900.4
Qu      98979 E=     -393.2562088732 steps=  781 RMS= 0.94288E-03 Markov E=    -404.7854020     t=   391903.7
Qu      98980 E=     -404.7709132502 steps=  387 RMS= 0.69883E-03 Markov E=    -404.7854020     t=   391904.8
Qu      98981 E=     -391.1666904090 steps=  658 RMS= 0.97876E-03 Markov E=    -404.7709133     t=   391907.3
Qu      98982 E=     -379.1414736377 steps=  722 RMS= 0.98985E-03 Markov E=    -404.7709133     t=   391910.1
Qu      98983 E=     -399.4807475340 steps=  697 RMS= 0.99192E-03 Markov E=    -404.7709133     t=   391912.9
Qu      98984 E=     -379.1534684629 steps=  914 RMS= 0.59945E-03 Markov E=    -404.7709133     t=   391916.5
Qu      98985 E=     -390.5104609055 steps=  682 RMS= 0.97678E-03 Markov E=    -404.7709133     t=   391919.2
Qu      98986 E=     -391.8174695560 steps=  715 RMS= 0.97025E-03 Markov E=    -404.7709133     t=   391922.1
Qu      98987 E=     -396.8764936684 steps=  857 RMS= 0.90759E-03 Markov E=    -404.7709133     t=   391925.7
Qu      98988 E=     -392.8606989247 steps=  688 RMS= 0.98662E-03 Markov E=    -404.7709133     t=   391928.4
Qu      98989 E=     -379.9963703498 steps=  790 RMS= 0.99353E-03 Markov E=    -404.7709133     t=   391931.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   98990  did not converge
Qu      98990 E=  2996378.5787142760 steps= 8398 RMS= 0.72135E-01 Markov E=    -404.7709133     t=   391978.5
Qu      98991 E=     -399.4835173155 steps=  788 RMS= 0.96030E-03 Markov E=    -404.7709133     t=   391981.8
Qu      98992 E=     -404.8655043079 steps=  707 RMS= 0.91484E-03 Markov E=    -404.7709133     t=   391984.6
Qu      98993 E=     -395.4536992011 steps=  819 RMS= 0.65188E-03 Markov E=    -404.8655043     t=   391988.0
Qu      98994 E=     -380.4492910680 steps=  615 RMS= 0.97862E-03 Markov E=    -404.8655043     t=   391990.3
Qu      98995 E=     -393.5119577321 steps=  696 RMS= 0.88730E-03 Markov E=    -404.8655043     t=   391993.1
Qu      98996 E=     -404.7708872232 steps=  405 RMS= 0.89525E-03 Markov E=    -404.8655043     t=   391994.4
Qu      98997 E=     -399.7206583292 steps= 1011 RMS= 0.64677E-03 Markov E=    -404.7708872     t=   391998.9
Qu      98998 E=     -389.7459486222 steps=  967 RMS= 0.78685E-03 Markov E=    -404.7708872     t=   392002.9
Qu      98999 E=     -401.7387034888 steps=  474 RMS= 0.87980E-03 Markov E=    -404.7708872     t=   392004.5
Qu      99000 E=     -393.7244429100 steps=  722 RMS= 0.99735E-03 Markov E=    -404.7708872     t=   392007.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      99001 E=     -404.2969060429 steps=  784 RMS= 0.98426E-03 Markov E=    -404.7708872     t=   392010.7
Qu      99002 E=     -390.1069815667 steps=  870 RMS= 0.79454E-03 Markov E=    -404.7708872     t=   392014.3
Qu      99003 E=     -395.2646279240 steps=  497 RMS= 0.97821E-03 Markov E=    -404.7708872     t=   392016.0
Qu      99004 E=     -394.9357552815 steps=  557 RMS= 0.81706E-03 Markov E=    -404.7708872     t=   392018.0
Qu      99005 E=     -404.7708570921 steps=  439 RMS= 0.97537E-03 Markov E=    -404.7708872     t=   392019.4
Qu      99006 E=     -386.7332932382 steps=  805 RMS= 0.78034E-03 Markov E=    -404.7708571     t=   392022.8
Qu      99007 E=     -404.7709300608 steps=  553 RMS= 0.76504E-03 Markov E=    -404.7708571     t=   392024.7
Qu      99008 E=     -404.7574161483 steps=  810 RMS= 0.94756E-03 Markov E=    -404.7709301     t=   392028.0
Qu      99009 E=     -404.7975534627 steps=  783 RMS= 0.91278E-03 Markov E=    -404.7574161     t=   392031.2
Qu      99010 E=     -404.7709402873 steps= 1082 RMS= 0.47883E-03 Markov E=    -404.7975535     t=   392036.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99011  did not converge
Qu      99011 E=     -404.8664669907 steps=  988 RMS= 0.31319E-01 Markov E=    -404.7709403     t=   392040.4
Qu      99012 E=     3278.5549005347 steps=  894 RMS= 0.93502E-03 Markov E=    -404.8664670     t=   392044.3
Qu      99013 E=     -392.6161808437 steps=  721 RMS= 0.92280E-03 Markov E=    -404.8664670     t=   392047.1
WARNING - Quench   99014  did not converge
Qu      99014 E=  1034709.7366316320 steps=10000 RMS= 0.91699     Markov E=    -404.8664670     t=   392101.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99015  did not converge
Qu      99015 E=     -393.0527541735 steps=  994 RMS= 0.78499E-01 Markov E=    -404.8664670     t=   392106.3
Qu      99016 E=     -388.6224152215 steps=  914 RMS= 0.75066E-03 Markov E=    -404.8664670     t=   392110.2
Qu      99017 E=     -404.7709117166 steps=  692 RMS= 0.96412E-03 Markov E=    -404.8664670     t=   392112.9
Qu      99018 E=     -388.4567804499 steps=  424 RMS= 0.88753E-03 Markov E=    -404.7709117     t=   392114.2
Qu      99019 E=     -402.6545225154 steps=  319 RMS= 0.97257E-03 Markov E=    -404.7709117     t=   392115.1
Qu      99020 E=     -392.0165298415 steps=  594 RMS= 0.86480E-03 Markov E=    -404.7709117     t=   392117.2
WARNING - Quench   99021  did not converge
Qu      99021 E=   974524.6597811650 steps=10000 RMS=  4.3818     Markov E=    -404.7709117     t=   392171.4
Qu      99022 E=     -392.8513664915 steps=  671 RMS= 0.66781E-03 Markov E=    -404.7709117     t=   392174.1
Qu      99023 E=     -406.0128212514 steps=  747 RMS= 0.99228E-03 Markov E=    -404.7709117     t=   392177.1
Qu      99024 E=     -398.0809516379 steps=  740 RMS= 0.77858E-03 Markov E=    -406.0128213     t=   392180.1
Qu      99025 E=     -392.9318904101 steps=  676 RMS= 0.85384E-03 Markov E=    -406.0128213     t=   392182.6
Qu      99026 E=     -404.7709331365 steps=  962 RMS= 0.80026E-03 Markov E=    -406.0128213     t=   392186.8
Qu      99027 E=     -404.7709228068 steps=  413 RMS= 0.82260E-03 Markov E=    -406.0128213     t=   392188.1
Qu      99028 E=     -404.7709197601 steps=  453 RMS= 0.81556E-03 Markov E=    -406.0128213     t=   392189.5
Qu      99029 E=     -403.4922386265 steps=  427 RMS= 0.98542E-03 Markov E=    -404.7709198     t=   392190.9
Qu      99030 E=     -388.5618441313 steps=  641 RMS= 0.70471E-03 Markov E=    -404.7709198     t=   392193.3
Qu      99031 E=     -393.0363332582 steps=  894 RMS= 0.93503E-03 Markov E=    -404.7709198     t=   392197.0
Qu      99032 E=     -404.7709194169 steps=  737 RMS= 0.70099E-03 Markov E=    -404.7709198     t=   392199.9
Qu      99033 E=     -404.2535777787 steps=  741 RMS= 0.82504E-03 Markov E=    -404.7709194     t=   392202.9
Qu      99034 E=     -394.4383097729 steps=  694 RMS= 0.85719E-03 Markov E=    -404.2535778     t=   392205.6
Qu      99035 E=     -390.4922914311 steps=  621 RMS= 0.96909E-03 Markov E=    -404.2535778     t=   392207.9
Qu      99036 E=     -388.4981177803 steps=  685 RMS= 0.95388E-03 Markov E=    -404.2535778     t=   392210.6
WARNING - Quench   99037  did not converge
Qu      99037 E=  1734957.1362911770 steps=10000 RMS=  5.1106     Markov E=    -404.2535778     t=   392265.3
Qu      99038 E=     -402.0754018321 steps=  369 RMS= 0.67296E-03 Markov E=    -404.2535778     t=   392266.4
Qu      99039 E=     -388.5437715230 steps=  585 RMS= 0.87693E-03 Markov E=    -404.2535778     t=   392268.5
Qu      99040 E=     -397.7799686487 steps=  899 RMS= 0.88804E-03 Markov E=    -404.2535778     t=   392272.4
WARNING - Quench   99041  did not converge
Qu      99041 E=   555578.4173872750 steps=10000 RMS= 0.13821E-01 Markov E=    -404.2535778     t=   392327.3
Qu      99042 E=     -394.4383438707 steps=  642 RMS= 0.72410E-03 Markov E=    -404.2535778     t=   392329.8
Qu      99043 E=     -403.3046383068 steps=  817 RMS= 0.83343E-03 Markov E=    -404.2535778     t=   392333.2
Qu      99044 E=     -404.7977413285 steps=  504 RMS= 0.91001E-03 Markov E=    -404.2535778     t=   392335.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99045  did not converge
Qu      99045 E=     -393.1635146651 steps=  983 RMS= 0.68060E-01 Markov E=    -404.7977413     t=   392339.2
Qu      99046 E=     -393.7652935552 steps=  651 RMS= 0.89590E-03 Markov E=    -404.7977413     t=   392341.7
Qu      99047 E=     -384.7847408049 steps=  609 RMS= 0.92474E-03 Markov E=    -404.7977413     t=   392344.0
Qu      99048 E=     2097.8299194584 steps=  536 RMS= 0.93795E-03 Markov E=    -404.7977413     t=   392345.9
Qu      99049 E=     -404.7709245962 steps=  388 RMS= 0.89753E-03 Markov E=    -404.7977413     t=   392347.1
Qu      99050 E=     -389.3565235899 steps=  518 RMS= 0.86084E-03 Markov E=    -404.7709246     t=   392348.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      99051 E=     -391.0729258643 steps=  739 RMS= 0.68140E-03 Markov E=    -404.7709246     t=   392351.7
Qu      99052 E=     -404.7858878878 steps=  946 RMS= 0.92542E-03 Markov E=    -404.7709246     t=   392355.7
Qu      99053 E=     -392.5827727291 steps=  495 RMS= 0.84540E-03 Markov E=    -404.7858879     t=   392357.3
Qu      99054 E=     -404.7708860186 steps=  482 RMS= 0.93202E-03 Markov E=    -404.7858879     t=   392358.9
Qu      99055 E=     -385.0566841971 steps=  737 RMS= 0.97337E-03 Markov E=    -404.7708860     t=   392361.9
Qu      99056 E=     -392.3714981368 steps=  537 RMS= 0.73933E-03 Markov E=    -404.7708860     t=   392363.8
Qu      99057 E=     -384.4799875092 steps=  589 RMS= 0.90654E-03 Markov E=    -404.7708860     t=   392365.9
Qu      99058 E=     -404.7709043207 steps=  457 RMS= 0.93227E-03 Markov E=    -404.7708860     t=   392367.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99059  did not converge
Qu      99059 E=     -404.3820372937 steps=  991 RMS= 0.15132     Markov E=    -404.7709043     t=   392371.7
Qu      99060 E=     -404.7709202312 steps=  540 RMS= 0.91323E-03 Markov E=    -404.3820373     t=   392373.7
Qu      99061 E=     -401.1378065413 steps=  679 RMS= 0.84329E-03 Markov E=    -404.7709202     t=   392376.3
Qu      99062 E=     -390.0352030879 steps=  752 RMS= 0.92854E-03 Markov E=    -404.7709202     t=   392379.3
Qu      99063 E=     -404.7974664457 steps=  782 RMS= 0.99653E-03 Markov E=    -404.7709202     t=   392382.5
Qu      99064 E=     -404.7712672344 steps=  696 RMS= 0.79528E-03 Markov E=    -404.7974664     t=   392385.2
Qu      99065 E=     -404.7709089915 steps=  486 RMS= 0.95778E-03 Markov E=    -404.7712672     t=   392386.9
Qu      99066 E=     -384.8461122907 steps=  762 RMS= 0.85551E-03 Markov E=    -404.7709090     t=   392390.0
Qu      99067 E=     -394.5452373491 steps=  688 RMS= 0.69274E-03 Markov E=    -404.7709090     t=   392392.8
Qu      99068 E=     -384.8012278046 steps=  743 RMS= 0.86569E-03 Markov E=    -404.7709090     t=   392395.8
Qu      99069 E=     -394.5452037574 steps=  704 RMS= 0.92585E-03 Markov E=    -404.7709090     t=   392398.6
Qu      99070 E=     -395.5916090013 steps=  670 RMS= 0.95654E-03 Markov E=    -404.7709090     t=   392401.2
Qu      99071 E=     -404.7858259374 steps=  710 RMS= 0.86374E-03 Markov E=    -404.7709090     t=   392404.0
Qu      99072 E=     2086.6125976297 steps=  602 RMS= 0.92348E-03 Markov E=    -404.7858259     t=   392406.3
Qu      99073 E=     -404.7709245658 steps=  617 RMS= 0.70299E-03 Markov E=    -404.7858259     t=   392408.6
Qu      99074 E=     -404.7709076162 steps=  726 RMS= 0.99393E-03 Markov E=    -404.7709246     t=   392411.6
Qu      99075 E=     2092.3296831424 steps=  523 RMS= 0.94380E-03 Markov E=    -404.7709076     t=   392413.4
Qu      99076 E=     -404.7717142758 steps=  919 RMS= 0.84522E-03 Markov E=    -404.7709076     t=   392417.3
Qu      99077 E=     -401.2971013394 steps=  562 RMS= 0.71672E-03 Markov E=    -404.7717143     t=   392419.4
Qu      99078 E=     -387.8666460564 steps=  611 RMS= 0.88545E-03 Markov E=    -404.7717143     t=   392421.7
Qu      99079 E=     -402.6545279734 steps=  381 RMS= 0.94864E-03 Markov E=    -404.7717143     t=   392422.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99080  did not converge
Qu      99080 E=   705926.1446826992 steps= 4257 RMS= 0.40299E-02 Markov E=    -402.6545280     t=   392446.4
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu      99081 E=     -386.5046457821 steps=  524 RMS= 0.87440E-03 Markov E=    -402.6545280     t=   392448.2
Qu      99082 E=     -402.8320979615 steps=  624 RMS= 0.86521E-03 Markov E=    -402.6545280     t=   392450.6
Qu      99083 E=     -384.5910369339 steps=  646 RMS= 0.93040E-03 Markov E=    -402.8320980     t=   392453.1
Qu      99084 E=     -402.8320787203 steps=  363 RMS= 0.94433E-03 Markov E=    -402.8320980     t=   392454.2
Qu      99085 E=     -396.0930269808 steps=  553 RMS= 0.99151E-03 Markov E=    -402.8320787     t=   392456.2
Qu      99086 E=     -390.0114074501 steps=  755 RMS= 0.76212E-03 Markov E=    -402.8320787     t=   392459.2
Qu      99087 E=     -402.8321002433 steps=  423 RMS= 0.97237E-03 Markov E=    -402.8320787     t=   392460.5
Qu      99088 E=     -389.3080647808 steps=  990 RMS= 0.62683E-03 Markov E=    -402.8321002     t=   392464.8
Qu      99089 E=     -402.8320881012 steps=  694 RMS= 0.80903E-03 Markov E=    -402.8321002     t=   392467.6
Qu      99090 E=     -386.7502986349 steps=  758 RMS= 0.79184E-03 Markov E=    -402.8320881     t=   392470.7
Qu      99091 E=     -383.2173567839 steps=  869 RMS= 0.80284E-03 Markov E=    -402.8320881     t=   392474.3
Qu      99092 E=     -402.8321003800 steps=  497 RMS= 0.84852E-03 Markov E=    -402.8320881     t=   392476.1
Qu      99093 E=     -401.0911142108 steps=  673 RMS= 0.91866E-03 Markov E=    -402.8321004     t=   392478.7
Qu      99094 E=     -392.4261747314 steps=  795 RMS= 0.82312E-03 Markov E=    -401.0911142     t=   392481.9
Qu      99095 E=     -378.8808449753 steps= 1236 RMS= 0.49086E-03 Markov E=    -401.0911142     t=   392487.4
Qu      99096 E=     -401.0911272752 steps=  479 RMS= 0.86185E-03 Markov E=    -401.0911142     t=   392489.0
Qu      99097 E=     -384.7355218611 steps=  890 RMS= 0.91284E-03 Markov E=    -401.0911273     t=   392492.7
Qu      99098 E=     -383.2331286886 steps=  694 RMS= 0.99424E-03 Markov E=    -401.0911273     t=   392495.3
Qu      99099 E=     -401.0910996585 steps=  569 RMS= 0.71448E-03 Markov E=    -401.0911273     t=   392497.3
Qu      99100 E=     -400.2167593987 steps=  423 RMS= 0.91286E-03 Markov E=    -401.0910997     t=   392498.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      99101 E=     -401.8570883330 steps=  693 RMS= 0.80992E-03 Markov E=    -400.2167594     t=   392501.4
Qu      99102 E=     -385.0837598346 steps=  687 RMS= 0.84348E-03 Markov E=    -401.8570883     t=   392504.1
Qu      99103 E=     -379.6893083336 steps=  626 RMS= 0.99529E-03 Markov E=    -401.8570883     t=   392506.4
Qu      99104 E=     -390.2367041407 steps=  662 RMS= 0.90584E-03 Markov E=    -401.8570883     t=   392508.9
Qu      99105 E=     -401.8570883329 steps=  459 RMS= 0.96249E-03 Markov E=    -401.8570883     t=   392510.4
Qu      99106 E=     2091.1646702712 steps=  593 RMS= 0.94337E-03 Markov E=    -401.8570883     t=   392512.6
Qu      99107 E=     -402.5619466213 steps=  562 RMS= 0.96889E-03 Markov E=    -401.8570883     t=   392514.6
Qu      99108 E=     -391.1336443973 steps=  638 RMS= 0.85432E-03 Markov E=    -402.5619466     t=   392517.0
Qu      99109 E=     -399.6845354627 steps=  709 RMS= 0.91600E-03 Markov E=    -402.5619466     t=   392519.9
Qu      99110 E=     -385.6609518563 steps=  850 RMS= 0.89481E-03 Markov E=    -399.6845355     t=   392523.5
WARNING - Quench   99111  did not converge
Qu      99111 E=  2317198.1929704980 steps=10000 RMS= 0.41796     Markov E=    -399.6845355     t=   392578.1
Qu      99112 E=     -384.4631867208 steps=  674 RMS= 0.91737E-03 Markov E=    -399.6845355     t=   392580.7
Qu      99113 E=     -393.6555616695 steps=  705 RMS= 0.98242E-03 Markov E=    -399.6845355     t=   392583.5
Qu      99114 E=     -392.6738923810 steps=  425 RMS= 0.99196E-03 Markov E=    -399.6845355     t=   392584.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99115  did not converge
Qu      99115 E=     -391.3810827550 steps=  991 RMS= 0.31900     Markov E=    -399.6845355     t=   392589.2
Qu      99116 E=     -384.1545701518 steps=  946 RMS= 0.69856E-03 Markov E=    -399.6845355     t=   392593.1
Qu      99117 E=     -399.6845528976 steps=  616 RMS= 0.86264E-03 Markov E=    -399.6845355     t=   392595.4
Qu      99118 E=     -392.5833960588 steps=  478 RMS= 0.99204E-03 Markov E=    -399.6845529     t=   392597.0
Qu      99119 E=     -401.1644280510 steps=  392 RMS= 0.96714E-03 Markov E=    -399.6845529     t=   392598.2
Qu      99120 E=     -386.0295503164 steps=  816 RMS= 0.80846E-03 Markov E=    -401.1644281     t=   392601.5
Qu      99121 E=     -384.0022161559 steps=  729 RMS= 0.80746E-03 Markov E=    -401.1644281     t=   392604.4
Qu      99122 E=     -402.4279739132 steps=  701 RMS= 0.78190E-03 Markov E=    -401.1644281     t=   392607.1
Qu      99123 E=     -387.5969954740 steps=  782 RMS= 0.79154E-03 Markov E=    -402.4279739     t=   392610.2
Qu      99124 E=     -389.7720524741 steps=  552 RMS= 0.93164E-03 Markov E=    -402.4279739     t=   392612.2
Qu      99125 E=     -383.5539572735 steps=  749 RMS= 0.83949E-03 Markov E=    -402.4279739     t=   392615.2
Qu      99126 E=     -402.3735792131 steps=  501 RMS= 0.83488E-03 Markov E=    -402.4279739     t=   392616.9
Qu      99127 E=     -391.2954236265 steps=  817 RMS= 0.92816E-03 Markov E=    -402.3735792     t=   392620.2
Qu      99128 E=     -398.9970979929 steps=  673 RMS= 0.52085E-03 Markov E=    -402.3735792     t=   392622.8
Qu      99129 E=     -402.3735989001 steps=  622 RMS= 0.92431E-03 Markov E=    -402.3735792     t=   392625.1
Qu      99130 E=     -402.3735301836 steps=  334 RMS= 0.97411E-03 Markov E=    -402.3735989     t=   392626.1
Qu      99131 E=     -391.6243305985 steps=  858 RMS= 0.97025E-03 Markov E=    -402.3735302     t=   392629.6
Qu      99132 E=     -382.9679705771 steps=  702 RMS= 0.97135E-03 Markov E=    -402.3735302     t=   392632.3
Qu      99133 E=     -402.3735985485 steps=  437 RMS= 0.86398E-03 Markov E=    -402.3735302     t=   392633.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99134  did not converge
Qu      99134 E=   556513.0871426640 steps= 7744 RMS= 0.94605E-02 Markov E=    -402.3735985     t=   392675.3
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
 AMIDE BOND CHECK FAILED - discarding structure
Qu      99135 E=     -381.7401645953 steps=  884 RMS= 0.88730E-03 Markov E=    -402.3735985     t=   392679.1
Qu      99136 E=     -393.2931839783 steps=  480 RMS= 0.75187E-03 Markov E=    -402.3735985     t=   392680.6
Qu      99137 E=     -382.2873224294 steps=  837 RMS= 0.99015E-03 Markov E=    -402.3735985     t=   392683.9
Qu      99138 E=     -392.0147775686 steps=  995 RMS= 0.88770E-03 Markov E=    -402.3735985     t=   392688.2
Qu      99139 E=     -391.1291088217 steps=  764 RMS= 0.90048E-03 Markov E=    -402.3735985     t=   392691.3
Qu      99140 E=     -402.3735776554 steps=  441 RMS= 0.90199E-03 Markov E=    -402.3735985     t=   392692.7
Qu      99141 E=     -398.0930968724 steps=  802 RMS= 0.80603E-03 Markov E=    -402.3735777     t=   392696.0
Qu      99142 E=     -402.3825442965 steps=  795 RMS= 0.94791E-03 Markov E=    -402.3735777     t=   392699.2
Qu      99143 E=     -391.4874972687 steps=  761 RMS= 0.75588E-03 Markov E=    -402.3825443     t=   392702.3
Qu      99144 E=     -402.3735540120 steps=  399 RMS= 0.92804E-03 Markov E=    -402.3825443     t=   392703.5
Qu      99145 E=     -385.3213586817 steps=  591 RMS= 0.88674E-03 Markov E=    -402.3735540     t=   392705.7
Qu      99146 E=     -402.3735914585 steps=  464 RMS= 0.92213E-03 Markov E=    -402.3735540     t=   392707.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99147  did not converge
Qu      99147 E=     -402.3209938324 steps=  988 RMS= 0.56910E-01 Markov E=    -402.3735915     t=   392711.5
Qu      99148 E=     -391.1518597405 steps=  612 RMS= 0.97339E-03 Markov E=    -402.3209938     t=   392713.8
Qu      99149 E=     -394.5636318047 steps=  450 RMS= 0.89799E-03 Markov E=    -402.3209938     t=   392715.2
Qu      99150 E=     -386.0533636897 steps=  792 RMS= 0.78378E-03 Markov E=    -402.3209938     t=   392718.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      99151 E=     -384.1010383360 steps=  606 RMS= 0.93597E-03 Markov E=    -402.3209938     t=   392720.8
Qu      99152 E=     -402.3735731939 steps=  400 RMS= 0.92775E-03 Markov E=    -402.3209938     t=   392722.0
Qu      99153 E=     -401.2970775942 steps=  459 RMS= 0.88676E-03 Markov E=    -402.3735732     t=   392723.5
Qu      99154 E=     -396.0902049700 steps=  518 RMS= 0.78274E-03 Markov E=    -402.3735732     t=   392725.3
Qu      99155 E=     -398.0927169729 steps=  366 RMS= 0.78739E-03 Markov E=    -402.3735732     t=   392726.4
Qu      99156 E=     -383.3318598678 steps=  802 RMS= 0.93174E-03 Markov E=    -402.3735732     t=   392729.6
Qu      99157 E=     -386.0292914931 steps=  677 RMS= 0.74183E-03 Markov E=    -402.3735732     t=   392732.2
Qu      99158 E=     -393.5852730783 steps=  738 RMS= 0.83948E-03 Markov E=    -402.3735732     t=   392735.2
Qu      99159 E=     -402.3736074040 steps=  821 RMS= 0.81754E-03 Markov E=    -402.3735732     t=   392738.6
Qu      99160 E=     -401.6490982954 steps=  820 RMS= 0.93060E-03 Markov E=    -402.3736074     t=   392742.1
Qu      99161 E=     -402.3738243344 steps=  859 RMS= 0.47329E-03 Markov E=    -401.6490983     t=   392745.7
Qu      99162 E=     -402.4126447259 steps=  738 RMS= 0.82885E-03 Markov E=    -402.3738243     t=   392748.6
Qu      99163 E=     2988.8974000952 steps=  792 RMS= 0.79050E-03 Markov E=    -402.4126447     t=   392751.8
Qu      99164 E=     -386.0294327229 steps=  794 RMS= 0.98966E-03 Markov E=    -402.4126447     t=   392755.0
Qu      99165 E=     -402.3736069446 steps=  520 RMS= 0.98400E-03 Markov E=    -402.4126447     t=   392756.9
Qu      99166 E=     -381.5871391147 steps= 1132 RMS= 0.62046E-03 Markov E=    -402.3736069     t=   392761.7
Qu      99167 E=     -402.3735943085 steps=  466 RMS= 0.94574E-03 Markov E=    -402.3736069     t=   392763.2
Qu      99168 E=     -389.6757180289 steps=  600 RMS= 0.88621E-03 Markov E=    -402.3735943     t=   392765.4
Qu      99169 E=     -401.6513264409 steps=  425 RMS= 0.94089E-03 Markov E=    -402.3735943     t=   392766.8
Qu      99170 E=     -394.7159792444 steps=  553 RMS= 0.93672E-03 Markov E=    -401.6513264     t=   392768.8
Qu      99171 E=     -381.2906584681 steps=  928 RMS= 0.84200E-03 Markov E=    -401.6513264     t=   392772.7
Qu      99172 E=     -401.6513426132 steps=  773 RMS= 0.94055E-03 Markov E=    -401.6513264     t=   392775.8
Qu      99173 E=     -390.2393266555 steps=  564 RMS= 0.79883E-03 Markov E=    -401.6513426     t=   392777.9
Qu      99174 E=     -393.1605822774 steps=  710 RMS= 0.81965E-03 Markov E=    -401.6513426     t=   392780.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99175  did not converge
Qu      99175 E=     -387.1559040029 steps=  993 RMS= 0.12018E-01 Markov E=    -401.6513426     t=   392785.0
Qu      99176 E=     -391.1553077596 steps=  792 RMS= 0.62417E-03 Markov E=    -401.6513426     t=   392788.3
Qu      99177 E=     -401.6513562927 steps=  422 RMS= 0.94396E-03 Markov E=    -401.6513426     t=   392789.6
Qu      99178 E=     -394.0007681256 steps=  523 RMS= 0.81573E-03 Markov E=    -401.6513563     t=   392791.4
Qu      99179 E=     -380.4377345797 steps=  707 RMS= 0.90012E-03 Markov E=    -401.6513563     t=   392794.2
Qu      99180 E=     -391.1294076573 steps=  685 RMS= 0.70685E-03 Markov E=    -401.6513563     t=   392796.9
Qu      99181 E=     -402.3735986469 steps=  451 RMS= 0.86714E-03 Markov E=    -401.6513563     t=   392798.3
Qu      99182 E=     -402.1296764923 steps=  858 RMS= 0.94927E-03 Markov E=    -402.3735986     t=   392801.9
Qu      99183 E=     -394.0240179916 steps=  495 RMS= 0.87031E-03 Markov E=    -402.1296765     t=   392803.5
Qu      99184 E=     -402.3735694468 steps=  623 RMS= 0.88124E-03 Markov E=    -402.1296765     t=   392805.9
Qu      99185 E=     -391.4580798362 steps=  845 RMS= 0.56212E-03 Markov E=    -402.3735694     t=   392809.3
Qu      99186 E=     -402.3735591547 steps=  369 RMS= 0.95595E-03 Markov E=    -402.3735694     t=   392810.4
Qu      99187 E=     -389.4211054875 steps=  511 RMS= 0.95972E-03 Markov E=    -402.3735592     t=   392812.1
Qu      99188 E=     -402.4714467174 steps=  719 RMS= 0.84643E-03 Markov E=    -402.3735592     t=   392814.9
Qu      99189 E=     -402.3736073520 steps=  516 RMS= 0.79049E-03 Markov E=    -402.4714467     t=   392816.7
Qu      99190 E=     -388.8022740910 steps=  748 RMS= 0.91415E-03 Markov E=    -402.3736074     t=   392819.7
Qu      99191 E=     -403.4528493751 steps=  409 RMS= 0.98401E-03 Markov E=    -402.3736074     t=   392821.0
Qu      99192 E=     -391.5909513265 steps=  823 RMS= 0.93049E-03 Markov E=    -403.4528494     t=   392824.3
Qu      99193 E=     -376.5704520257 steps=  727 RMS= 0.90250E-03 Markov E=    -403.4528494     t=   392827.3
Qu      99194 E=     -397.8191001415 steps=  964 RMS= 0.98420E-03 Markov E=    -403.4528494     t=   392831.4
Qu      99195 E=     -403.4528803246 steps=  519 RMS= 0.83898E-03 Markov E=    -403.4528494     t=   392833.2
Qu      99196 E=     -403.4528840804 steps=  436 RMS= 0.86751E-03 Markov E=    -403.4528803     t=   392834.6
Qu      99197 E=     -385.2979990253 steps=  684 RMS= 0.75861E-03 Markov E=    -403.4528841     t=   392837.3
Qu      99198 E=     -389.8992489403 steps=  861 RMS= 0.95625E-03 Markov E=    -403.4528841     t=   392840.8
Qu      99199 E=     -403.4528462182 steps=  746 RMS= 0.83808E-03 Markov E=    -403.4528841     t=   392843.8
Qu      99200 E=     -403.4578760146 steps=  657 RMS= 0.79481E-03 Markov E=    -403.4528462     t=   392846.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      99201 E=     -403.4528590179 steps=  452 RMS= 0.99063E-03 Markov E=    -403.4578760     t=   392847.9
Qu      99202 E=     -389.9343885642 steps=  764 RMS= 0.81855E-03 Markov E=    -403.4528590     t=   392851.1
Qu      99203 E=     -399.3533224624 steps=  805 RMS= 0.77923E-03 Markov E=    -403.4528590     t=   392854.4
Qu      99204 E=     -403.4856452808 steps= 1567 RMS= 0.94475E-03 Markov E=    -403.4528590     t=   392861.6
Qu      99205 E=     -403.4528714663 steps=  391 RMS= 0.97980E-03 Markov E=    -403.4856453     t=   392862.8
Qu      99206 E=     -403.4528818059 steps=  720 RMS= 0.98742E-03 Markov E=    -403.4528715     t=   392865.6
Qu      99207 E=     -403.4528733251 steps=  954 RMS= 0.79509E-03 Markov E=    -403.4528818     t=   392869.8
Qu      99208 E=     -401.0911253236 steps=  464 RMS= 0.85110E-03 Markov E=    -403.4528733     t=   392871.3
Qu      99209 E=     -397.5701810952 steps=  820 RMS= 0.77607E-03 Markov E=    -403.4528733     t=   392874.7
Qu      99210 E=     -402.5619579692 steps=  737 RMS= 0.77755E-03 Markov E=    -403.4528733     t=   392877.7
Qu      99211 E=     -387.0935535435 steps=  787 RMS= 0.89841E-03 Markov E=    -402.5619580     t=   392880.8
Qu      99212 E=     -386.7333564447 steps=  850 RMS= 0.84166E-03 Markov E=    -402.5619580     t=   392884.5
Qu      99213 E=     -402.5619738748 steps=  412 RMS= 0.88108E-03 Markov E=    -402.5619580     t=   392885.7
Qu      99214 E=     -395.8520586910 steps=  848 RMS= 0.95080E-03 Markov E=    -402.5619739     t=   392889.2
Qu      99215 E=     -403.4528287698 steps= 1102 RMS= 0.56366E-03 Markov E=    -402.5619739     t=   392894.0
Qu      99216 E=     -401.2971108670 steps=  786 RMS= 0.87005E-03 Markov E=    -403.4528288     t=   392897.2
Qu      99217 E=     -378.2858310550 steps=  767 RMS= 0.78243E-03 Markov E=    -403.4528288     t=   392900.3
Qu      99218 E=     -389.0552568439 steps=  606 RMS= 0.94580E-03 Markov E=    -403.4528288     t=   392902.6
Qu      99219 E=     -386.5597524004 steps=  593 RMS= 0.96245E-03 Markov E=    -403.4528288     t=   392904.8
Qu      99220 E=     -402.9540084065 steps=  673 RMS= 0.96709E-03 Markov E=    -403.4528288     t=   392907.4
Qu      99221 E=   145865.1558768171 steps= 4616 RMS= 0.92627E-03 Markov E=    -403.4528288     t=   392931.4
Qu      99222 E=     -403.4528868431 steps=  699 RMS= 0.70548E-03 Markov E=    -403.4528288     t=   392934.2
Qu      99223 E=     -403.4528498786 steps=  737 RMS= 0.72452E-03 Markov E=    -403.4528868     t=   392937.2
Qu      99224 E=     -403.4528585415 steps=  349 RMS= 0.71097E-03 Markov E=    -403.4528499     t=   392938.2
Qu      99225 E=     -374.0784271805 steps=  911 RMS= 0.96484E-03 Markov E=    -403.4528585     t=   392942.0
Qu      99226 E=     -403.4528778476 steps=  565 RMS= 0.91489E-03 Markov E=    -403.4528585     t=   392944.1
Qu      99227 E=     -401.4667952526 steps=  994 RMS= 0.84419E-03 Markov E=    -403.4528778     t=   392948.4
Qu      99228 E=     -395.6408850684 steps=  410 RMS= 0.92156E-03 Markov E=    -403.4528778     t=   392949.6
Qu      99229 E=     -403.4528780509 steps=  558 RMS= 0.88161E-03 Markov E=    -403.4528778     t=   392951.7
Qu      99230 E=     -388.1690619040 steps=  787 RMS= 0.90156E-03 Markov E=    -403.4528781     t=   392954.9
Qu      99231 E=     -399.0605765910 steps=  692 RMS= 0.91889E-03 Markov E=    -403.4528781     t=   392957.6
Qu      99232 E=     -390.8331276636 steps=  707 RMS= 0.93321E-03 Markov E=    -403.4528781     t=   392960.4
Qu      99233 E=     -403.4530047182 steps=  749 RMS= 0.76329E-03 Markov E=    -403.4528781     t=   392963.4
Qu      99234 E=     2108.0864118647 steps= 1026 RMS= 0.97368E-03 Markov E=    -403.4530047     t=   392967.9
Qu      99235 E=     -403.4528780570 steps=  517 RMS= 0.92216E-03 Markov E=    -403.4530047     t=   392969.7
Qu      99236 E=     -402.5619724922 steps=  878 RMS= 0.51125E-03 Markov E=    -403.4528781     t=   392973.4
Qu      99237 E=     -387.9854340388 steps=  615 RMS= 0.99661E-03 Markov E=    -403.4528781     t=   392975.7
Qu      99238 E=     -403.4528948944 steps= 1289 RMS= 0.95440E-03 Markov E=    -403.4528781     t=   392981.4
Qu      99239 E=     -401.2970801602 steps=  714 RMS= 0.97989E-03 Markov E=    -403.4528949     t=   392984.3
Qu      99240 E=     -379.7706683728 steps=  783 RMS= 0.88851E-03 Markov E=    -403.4528949     t=   392987.2
Qu      99241 E=     -403.4528800723 steps=  813 RMS= 0.81500E-03 Markov E=    -403.4528949     t=   392990.6
Qu      99242 E=     -403.4529084637 steps=  504 RMS= 0.96996E-03 Markov E=    -403.4528801     t=   392992.3
Qu      99243 E=     -385.0692012489 steps=  730 RMS= 0.65389E-03 Markov E=    -403.4529085     t=   392995.2
Qu      99244 E=     -394.9724711039 steps=  381 RMS= 0.94122E-03 Markov E=    -403.4529085     t=   392996.3
Qu      99245 E=     -402.5632114358 steps=  845 RMS= 0.67702E-03 Markov E=    -403.4529085     t=   392999.9
Qu      99246 E=     -393.4979219811 steps=  475 RMS= 0.76884E-03 Markov E=    -402.5632114     t=   393001.4
Qu      99247 E=     -393.4468212606 steps=  372 RMS= 0.85921E-03 Markov E=    -402.5632114     t=   393002.5
Qu      99248 E=     -403.2593340446 steps=  700 RMS= 0.84895E-03 Markov E=    -402.5632114     t=   393005.2
Qu      99249 E=     -403.4528951411 steps= 1134 RMS= 0.86168E-03 Markov E=    -403.2593340     t=   393010.2
Qu      99250 E=     -397.6167791256 steps=  871 RMS= 0.91423E-03 Markov E=    -403.4528951     t=   393013.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      99251 E=     -387.1707974906 steps=  444 RMS= 0.98399E-03 Markov E=    -403.4528951     t=   393015.2
Qu      99252 E=     -392.3184376687 steps=  440 RMS= 0.79951E-03 Markov E=    -403.4528951     t=   393016.6
Qu      99253 E=     -400.3877417164 steps=  558 RMS= 0.98998E-03 Markov E=    -403.4528951     t=   393018.6
Qu      99254 E=     -399.7146421124 steps=  493 RMS= 0.97800E-03 Markov E=    -403.4528951     t=   393020.2
Qu      99255 E=     -393.7533169486 steps=  753 RMS= 0.86639E-03 Markov E=    -403.4528951     t=   393023.3
Qu      99256 E=     -401.2971343101 steps= 1289 RMS= 0.86192E-03 Markov E=    -403.4528951     t=   393029.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99257  did not converge
Qu      99257 E=     -401.4329517696 steps=  988 RMS= 0.44311E-01 Markov E=    -403.4528951     t=   393033.4
Qu      99258 E=     -403.4528841673 steps=  505 RMS= 0.86151E-03 Markov E=    -403.4528951     t=   393035.1
Qu      99259 E=     -387.5279303775 steps=  936 RMS= 0.71907E-03 Markov E=    -403.4528842     t=   393039.2
Qu      99260 E=     -403.4528722110 steps=  383 RMS= 0.84429E-03 Markov E=    -403.4528842     t=   393040.3
Qu      99261 E=     -396.9090873527 steps=  740 RMS= 0.95532E-03 Markov E=    -403.4528722     t=   393043.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99262  did not converge
Qu      99262 E=   416719.9176929779 steps= 9778 RMS= 0.39509E-02 Markov E=    -403.4528722     t=   393094.5
Qu      99263 E=     -381.7196503200 steps=  973 RMS= 0.98925E-03 Markov E=    -403.4528722     t=   393098.7
Qu      99264 E=     2971.8028778642 steps=  894 RMS= 0.76922E-03 Markov E=    -403.4528722     t=   393102.5
Qu      99265 E=     -393.2948747781 steps=  384 RMS= 0.98283E-03 Markov E=    -403.4528722     t=   393103.6
Qu      99266 E=     -382.7824618159 steps=  811 RMS= 0.91811E-03 Markov E=    -403.4528722     t=   393107.0
Qu      99267 E=     -393.8057291634 steps=  451 RMS= 0.90785E-03 Markov E=    -403.4528722     t=   393108.4
Qu      99268 E=     -391.5905647281 steps=  804 RMS= 0.97733E-03 Markov E=    -403.4528722     t=   393111.7
Qu      99269 E=     -403.4967905269 steps=  549 RMS= 0.95016E-03 Markov E=    -403.4528722     t=   393113.6
Qu      99270 E=     -384.4444530399 steps=  929 RMS= 0.90771E-03 Markov E=    -403.4967905     t=   393117.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99271  did not converge
Qu      99271 E=   402450.3267481789 steps= 8855 RMS= 0.38039E-02 Markov E=    -403.4967905     t=   393165.7
Qu      99272 E=     -390.2213443374 steps=  817 RMS= 0.92239E-03 Markov E=    -403.4967905     t=   393169.1
Qu      99273 E=     -403.4528851483 steps=  425 RMS= 0.75783E-03 Markov E=    -403.4967905     t=   393170.4
Qu      99274 E=     -403.4528749757 steps=  406 RMS= 0.87984E-03 Markov E=    -403.4528851     t=   393171.6
Qu      99275 E=     3288.1173324425 steps= 1068 RMS= 0.96382E-03 Markov E=    -403.4528750     t=   393176.3
Qu      99276 E=     -388.3558367878 steps=  921 RMS= 0.73205E-03 Markov E=    -403.4528750     t=   393180.2
Qu      99277 E=     -403.4530184999 steps=  767 RMS= 0.77313E-03 Markov E=    -403.4528750     t=   393183.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99278  did not converge
Qu      99278 E=     -388.0863702997 steps=  992 RMS= 0.17237     Markov E=    -403.4530185     t=   393187.6
Qu      99279 E=     -401.2970972860 steps=  455 RMS= 0.98435E-03 Markov E=    -403.4530185     t=   393189.1
Qu      99280 E=     -403.4528675067 steps=  629 RMS= 0.91310E-03 Markov E=    -401.2970973     t=   393191.5
Qu      99281 E=     -403.4512743986 steps=  802 RMS= 0.89480E-03 Markov E=    -403.4528675     t=   393194.8
Qu      99282 E=   148081.4674362917 steps= 4289 RMS= 0.96228E-03 Markov E=    -403.4512744     t=   393217.2
Qu      99283 E=     -398.6693937978 steps=  963 RMS= 0.68758E-03 Markov E=    -403.4512744     t=   393221.3
Qu      99284 E=     -388.8437243339 steps=  852 RMS= 0.68070E-03 Markov E=    -403.4512744     t=   393224.9
Qu      99285 E=     -403.4528634151 steps=  509 RMS= 0.99230E-03 Markov E=    -403.4512744     t=   393226.6
Qu      99286 E=     -390.2072225983 steps= 1029 RMS= 0.97791E-03 Markov E=    -403.4528634     t=   393231.1
Qu      99287 E=     -387.1707962348 steps=  506 RMS= 0.96626E-03 Markov E=    -403.4528634     t=   393232.8
Qu      99288 E=     -391.2983648033 steps=  695 RMS= 0.95674E-03 Markov E=    -403.4528634     t=   393235.6
Qu      99289 E=     2096.5040546256 steps= 1134 RMS= 0.92544E-03 Markov E=    -403.4528634     t=   393240.7
Qu      99290 E=     -403.4528552220 steps=  730 RMS= 0.95782E-03 Markov E=    -403.4528634     t=   393243.6
Qu      99291 E=     -397.3360961663 steps=  657 RMS= 0.80333E-03 Markov E=    -403.4528552     t=   393246.2
Qu      99292 E=     -403.4528910974 steps=  678 RMS= 0.57175E-03 Markov E=    -403.4528552     t=   393248.8
Qu      99293 E=     -403.4528912933 steps=  560 RMS= 0.89138E-03 Markov E=    -403.4528911     t=   393250.8
Qu      99294 E=     -400.1355453854 steps=  718 RMS= 0.94571E-03 Markov E=    -403.4528913     t=   393253.7
WARNING - Quench   99295  did not converge
Qu      99295 E=   974473.8948759158 steps=10000 RMS= 0.32428     Markov E=    -400.1355454     t=   393308.8
Qu      99296 E=     -396.4379537170 steps=  599 RMS= 0.57014E-03 Markov E=    -400.1355454     t=   393311.0
Qu      99297 E=     -393.7928543240 steps=  575 RMS= 0.96343E-03 Markov E=    -400.1355454     t=   393313.1
Qu      99298 E=     -392.6172376779 steps=  501 RMS= 0.88526E-03 Markov E=    -400.1355454     t=   393314.8
Qu      99299 E=     -395.5705198404 steps=  982 RMS= 0.63078E-03 Markov E=    -400.1355454     t=   393319.0
Qu      99300 E=     -400.1232159472 steps=  495 RMS= 0.97392E-03 Markov E=    -400.1355454     t=   393320.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      99301 E=     -401.9308597674 steps=  656 RMS= 0.64277E-03 Markov E=    -400.1232159     t=   393323.2
Qu      99302 E=     -385.3904833446 steps=  831 RMS= 0.63160E-03 Markov E=    -401.9308598     t=   393326.5
Qu      99303 E=     -399.1717761260 steps=  406 RMS= 0.89545E-03 Markov E=    -401.9308598     t=   393327.6
Qu      99304 E=     -392.1620147419 steps=  502 RMS= 0.78658E-03 Markov E=    -401.9308598     t=   393329.3
Qu      99305 E=     -393.7226229304 steps=  498 RMS= 0.90808E-03 Markov E=    -401.9308598     t=   393331.0
Qu      99306 E=     -391.2814399418 steps=  894 RMS= 0.94310E-03 Markov E=    -401.9308598     t=   393334.7
Qu      99307 E=     -394.5937548720 steps=  615 RMS= 0.96635E-03 Markov E=    -401.9308598     t=   393336.9
Qu      99308 E=     -360.1599823180 steps= 1010 RMS= 0.71468E-03 Markov E=    -401.9308598     t=   393341.4
Qu      99309 E=     -393.6543011299 steps=  413 RMS= 0.92138E-03 Markov E=    -401.9308598     t=   393342.6
Qu      99310 E=     -401.9308573515 steps=  501 RMS= 0.97838E-03 Markov E=    -401.9308598     t=   393344.3
Qu      99311 E=     -401.9308768606 steps=  432 RMS= 0.93991E-03 Markov E=    -401.9308574     t=   393345.5
Qu      99312 E=     -389.0520131015 steps=  686 RMS= 0.86885E-03 Markov E=    -401.9308769     t=   393348.2
Qu      99313 E=     -392.6803027720 steps=  828 RMS= 0.81733E-03 Markov E=    -401.9308769     t=   393351.5
Qu      99314 E=     -395.9376577203 steps=  809 RMS= 0.73014E-03 Markov E=    -401.9308769     t=   393354.7
Qu      99315 E=     -395.7103064790 steps=  420 RMS= 0.61116E-03 Markov E=    -401.9308769     t=   393356.0
Qu      99316 E=     -392.1753469334 steps=  802 RMS= 0.86665E-03 Markov E=    -401.9308769     t=   393359.2
Qu      99317 E=     -392.1000817741 steps=  945 RMS= 0.97977E-03 Markov E=    -401.9308769     t=   393363.3
Qu      99318 E=     -390.6734450696 steps=  720 RMS= 0.67130E-03 Markov E=    -401.9308769     t=   393366.1
Qu      99319 E=     -395.7102167333 steps=  392 RMS= 0.97749E-03 Markov E=    -401.9308769     t=   393367.3
Qu      99320 E=     -389.3244873628 steps=  612 RMS= 0.76856E-03 Markov E=    -401.9308769     t=   393369.5
Qu      99321 E=     -392.4965687854 steps=  869 RMS= 0.58502E-03 Markov E=    -401.9308769     t=   393373.2
Qu      99322 E=     -401.9308389947 steps=  458 RMS= 0.99724E-03 Markov E=    -401.9308769     t=   393374.7
Qu      99323 E=     -392.5646257153 steps=  607 RMS= 0.79007E-03 Markov E=    -401.9308390     t=   393376.9
Qu      99324 E=     -394.7179408607 steps=  506 RMS= 0.96234E-03 Markov E=    -401.9308390     t=   393378.7
Qu      99325 E=     3279.8422040256 steps=  881 RMS= 0.74651E-03 Markov E=    -401.9308390     t=   393382.3
Qu      99326 E=     -391.7372839864 steps=  579 RMS= 0.76833E-03 Markov E=    -401.9308390     t=   393384.4
Qu      99327 E=     -394.7179343280 steps=  567 RMS= 0.85013E-03 Markov E=    -401.9308390     t=   393386.5
Qu      99328 E=     -392.9487628528 steps=  685 RMS= 0.79384E-03 Markov E=    -401.9308390     t=   393389.2
Qu      99329 E=   151068.9640730454 steps= 4478 RMS= 0.90089E-03 Markov E=    -401.9308390     t=   393412.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99330  did not converge
Qu      99330 E=     -392.3144956799 steps=  991 RMS= 0.46954E-01 Markov E=    -401.9308390     t=   393416.7
Qu      99331 E=     -392.3551591296 steps=  778 RMS= 0.95103E-03 Markov E=    -401.9308390     t=   393419.8
Qu      99332 E=     -398.9858425771 steps=  605 RMS= 0.53729E-03 Markov E=    -401.9308390     t=   393422.0
Qu      99333 E=     -395.8048537267 steps=  821 RMS= 0.68542E-03 Markov E=    -401.9308390     t=   393425.4
Qu      99334 E=     -386.5665209222 steps=  849 RMS= 0.92077E-03 Markov E=    -401.9308390     t=   393429.0
Qu      99335 E=     -396.4397290678 steps=  844 RMS= 0.94481E-03 Markov E=    -401.9308390     t=   393432.5
Qu      99336 E=     -392.1713955576 steps=  693 RMS= 0.97529E-03 Markov E=    -401.9308390     t=   393435.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99337  did not converge
Qu      99337 E=     -391.3710372208 steps=  981 RMS= 0.28266     Markov E=    -401.9308390     t=   393439.4
Qu      99338 E=     -396.9081394643 steps=  656 RMS= 0.91312E-03 Markov E=    -401.9308390     t=   393441.8
Qu      99339 E=     -386.8254603057 steps=  760 RMS= 0.88767E-03 Markov E=    -401.9308390     t=   393444.8
Qu      99340 E=     -398.5809165791 steps=  758 RMS= 0.92140E-03 Markov E=    -401.9308390     t=   393447.9
Qu      99341 E=     -396.9058682609 steps=  668 RMS= 0.89001E-03 Markov E=    -401.9308390     t=   393450.5
Qu      99342 E=     -381.8802393096 steps=  793 RMS= 0.66733E-03 Markov E=    -401.9308390     t=   393453.8
Qu      99343 E=     -388.2922203453 steps=  812 RMS= 0.75176E-03 Markov E=    -401.9308390     t=   393457.1
Qu      99344 E=     -392.4270228221 steps=  801 RMS= 0.80891E-03 Markov E=    -401.9308390     t=   393460.4
Qu      99345 E=     -392.1619821796 steps=  499 RMS= 0.77494E-03 Markov E=    -401.9308390     t=   393462.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99346  did not converge
Qu      99346 E=     -389.4222494778 steps=  994 RMS= 0.20007E+07 Markov E=    -401.9308390     t=   393466.4
Qu      99347 E=     -389.7170533979 steps=  736 RMS= 0.98250E-03 Markov E=    -401.9308390     t=   393469.4
Qu      99348 E=     3324.5415313555 steps=  730 RMS= 0.88171E-03 Markov E=    -401.9308390     t=   393472.3
Qu      99349 E=     -401.7175313273 steps=  676 RMS= 0.98909E-03 Markov E=    -401.9308390     t=   393475.0
Qu      99350 E=     -397.7010958361 steps=  421 RMS= 0.98884E-03 Markov E=    -401.7175313     t=   393476.3
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      99351 E=     -393.5334652074 steps=  795 RMS= 0.95428E-03 Markov E=    -401.7175313     t=   393479.6
Qu      99352 E=     -401.7175005873 steps=  515 RMS= 0.98139E-03 Markov E=    -401.7175313     t=   393481.4
Qu      99353 E=     -383.4046499792 steps=  619 RMS= 0.92059E-03 Markov E=    -401.7175006     t=   393483.7
Qu      99354 E=     -399.7771893685 steps=  471 RMS= 0.86110E-03 Markov E=    -401.7175006     t=   393485.3
Qu      99355 E=     -401.6096710954 steps=  439 RMS= 0.89808E-03 Markov E=    -401.7175006     t=   393486.7
Qu      99356 E=     -390.7159449172 steps=  965 RMS= 0.62779E-03 Markov E=    -401.6096711     t=   393490.7
Qu      99357 E=     -401.7175715541 steps=  536 RMS= 0.99450E-03 Markov E=    -401.6096711     t=   393492.6
Qu      99358 E=     -401.7175819042 steps=  660 RMS= 0.83151E-03 Markov E=    -401.7175716     t=   393495.2
Qu      99359 E=     -401.6096220979 steps=  443 RMS= 0.88746E-03 Markov E=    -401.7175819     t=   393496.6
Qu      99360 E=     -402.5985316233 steps=  693 RMS= 0.93815E-03 Markov E=    -401.6096221     t=   393499.4
Qu      99361 E=     -385.2449565444 steps=  373 RMS= 0.79749E-03 Markov E=    -402.5985316     t=   393500.5
Qu      99362 E=     -387.7039315433 steps=  456 RMS= 0.83359E-03 Markov E=    -402.5985316     t=   393501.9
Qu      99363 E=     -392.0401656725 steps=  900 RMS= 0.82862E-03 Markov E=    -402.5985316     t=   393505.5
Qu      99364 E=     -402.4998427033 steps=  460 RMS= 0.91431E-03 Markov E=    -402.5985316     t=   393506.9
Qu      99365 E=     -392.5357112880 steps= 1240 RMS= 0.94697E-03 Markov E=    -402.4998427     t=   393512.2
Qu      99366 E=     -395.3738061384 steps=  799 RMS= 0.87823E-03 Markov E=    -402.4998427     t=   393515.4
Qu      99367 E=     -395.4346067806 steps=  539 RMS= 0.92112E-03 Markov E=    -402.4998427     t=   393517.3
Qu      99368 E=     -397.4088913806 steps=  447 RMS= 0.83761E-03 Markov E=    -402.4998427     t=   393518.7
Qu      99369 E=     -396.9765589556 steps=  919 RMS= 0.65684E-03 Markov E=    -402.4998427     t=   393522.7
Qu      99370 E=     -398.0359154860 steps=  437 RMS= 0.95578E-03 Markov E=    -402.4998427     t=   393524.1
Qu      99371 E=     -384.8953064102 steps=  937 RMS= 0.87701E-03 Markov E=    -402.4998427     t=   393528.1
Qu      99372 E=     -402.5985299378 steps=  488 RMS= 0.80478E-03 Markov E=    -402.4998427     t=   393529.8
Qu      99373 E=     -390.2427991646 steps=  938 RMS= 0.76436E-03 Markov E=    -402.5985299     t=   393533.9
Qu      99374 E=     -394.8190936926 steps=  919 RMS= 0.84254E-03 Markov E=    -402.5985299     t=   393537.6
Qu      99375 E=     -395.8083507813 steps=  461 RMS= 0.98792E-03 Markov E=    -402.5985299     t=   393539.1
Qu      99376 E=     -369.5425462917 steps=  782 RMS= 0.91731E-03 Markov E=    -402.5985299     t=   393542.4
Qu      99377 E=     -400.7480656430 steps=  393 RMS= 0.97582E-03 Markov E=    -402.5985299     t=   393543.5
Qu      99378 E=     -395.5459407234 steps=  615 RMS= 0.88748E-03 Markov E=    -402.5985299     t=   393545.9
Qu      99379 E=     -400.6220462304 steps=  803 RMS= 0.82278E-03 Markov E=    -402.5985299     t=   393549.2
Qu      99380 E=     -388.8956812389 steps=  822 RMS= 0.86967E-03 Markov E=    -402.5985299     t=   393552.5
Qu      99381 E=     -402.5985165426 steps=  374 RMS= 0.99489E-03 Markov E=    -402.5985299     t=   393553.6
Qu      99382 E=     -402.6001299685 steps=  771 RMS= 0.99098E-03 Markov E=    -402.5985165     t=   393556.8
Qu      99383 E=     -398.6289839508 steps=  561 RMS= 0.97656E-03 Markov E=    -402.6001300     t=   393558.9
Qu      99384 E=     -401.4831081740 steps=  789 RMS= 0.97809E-03 Markov E=    -402.6001300     t=   393562.1
Qu      99385 E=     -393.2759684073 steps=  429 RMS= 0.80727E-03 Markov E=    -402.6001300     t=   393563.5
Qu      99386 E=     -398.8881280101 steps=  745 RMS= 0.78554E-03 Markov E=    -402.6001300     t=   393566.4
Qu      99387 E=     -398.8414150668 steps=  423 RMS= 0.90767E-03 Markov E=    -398.8881280     t=   393567.7
Qu      99388 E=     -398.8414080029 steps=  681 RMS= 0.91974E-03 Markov E=    -398.8414151     t=   393570.4
Qu      99389 E=     -391.4579904296 steps=  700 RMS= 0.58199E-03 Markov E=    -398.8414080     t=   393573.1
Qu      99390 E=     -385.9495455208 steps=  515 RMS= 0.94141E-03 Markov E=    -398.8414080     t=   393574.9
Qu      99391 E=     -391.0225064755 steps=  645 RMS= 0.98708E-03 Markov E=    -398.8414080     t=   393577.3
Qu      99392 E=     -400.5595386561 steps=  642 RMS= 0.99531E-03 Markov E=    -398.8414080     t=   393579.8
Qu      99393 E=     -388.5996676255 steps=  693 RMS= 0.99963E-03 Markov E=    -400.5595387     t=   393582.5
Qu      99394 E=     -400.5595374939 steps=  429 RMS= 0.87139E-03 Markov E=    -400.5595387     t=   393583.9
Qu      99395 E=     -400.5595164231 steps=  367 RMS= 0.87004E-03 Markov E=    -400.5595375     t=   393584.9
Qu      99396 E=     -392.6338649024 steps=  479 RMS= 0.98732E-03 Markov E=    -400.5595164     t=   393586.5
Qu      99397 E=     -393.1030775995 steps=  724 RMS= 0.95815E-03 Markov E=    -400.5595164     t=   393589.3
Qu      99398 E=     -389.3721164823 steps= 1017 RMS= 0.93847E-03 Markov E=    -400.5595164     t=   393593.6
Qu      99399 E=     -400.5594763221 steps=  379 RMS= 0.99824E-03 Markov E=    -400.5595164     t=   393594.7
Qu      99400 E=     -389.1525811377 steps=  504 RMS= 0.91182E-03 Markov E=    -400.5594763     t=   393596.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      99401 E=     -394.9457826919 steps=  392 RMS= 0.92705E-03 Markov E=    -400.5594763     t=   393597.7
Qu      99402 E=     -400.5595383776 steps=  616 RMS= 0.91709E-03 Markov E=    -400.5594763     t=   393600.0
Qu      99403 E=     -375.2567446728 steps=  783 RMS= 0.95912E-03 Markov E=    -400.5595384     t=   393603.1
Qu      99404 E=     -390.0806605199 steps=  517 RMS= 0.89929E-03 Markov E=    -400.5595384     t=   393604.9
Qu      99405 E=     -398.5048838437 steps=  410 RMS= 0.94969E-03 Markov E=    -400.5595384     t=   393606.2
Qu      99406 E=     -400.5595185252 steps=  471 RMS= 0.96006E-03 Markov E=    -400.5595384     t=   393607.7
Qu      99407 E=     -403.4939470492 steps=  520 RMS= 0.90607E-03 Markov E=    -400.5595185     t=   393609.5
Qu      99408 E=     -395.7838675150 steps=  944 RMS= 0.80685E-03 Markov E=    -403.4939470     t=   393613.5
Qu      99409 E=     -399.8612516642 steps=  613 RMS= 0.96072E-03 Markov E=    -403.4939470     t=   393615.8
Qu      99410 E=     -395.1922734911 steps=  723 RMS= 0.87170E-03 Markov E=    -403.4939470     t=   393618.7
Qu      99411 E=     -392.2728663426 steps=  828 RMS= 0.72636E-03 Markov E=    -403.4939470     t=   393622.2
Qu      99412 E=     -385.6555073169 steps=  703 RMS= 0.99685E-03 Markov E=    -403.4939470     t=   393624.8
Qu      99413 E=     -393.4122768923 steps=  653 RMS= 0.94074E-03 Markov E=    -403.4939470     t=   393627.3
Qu      99414 E=     -395.9247401303 steps=  813 RMS= 0.85787E-03 Markov E=    -403.4939470     t=   393630.8
Qu      99415 E=     -392.3823346767 steps= 1119 RMS= 0.95349E-03 Markov E=    -403.4939470     t=   393635.6
Qu      99416 E=     -396.5812822680 steps= 1164 RMS= 0.97192E-03 Markov E=    -403.4939470     t=   393641.0
Qu      99417 E=     -391.0024102311 steps=  968 RMS= 0.80828E-03 Markov E=    -403.4939470     t=   393645.1
Qu      99418 E=     -398.4093645345 steps=  713 RMS= 0.69464E-03 Markov E=    -403.4939470     t=   393648.0
Qu      99419 E=     -388.4084982959 steps=  817 RMS= 0.96051E-03 Markov E=    -403.4939470     t=   393651.4
Qu      99420 E=     -400.5601886320 steps=  419 RMS= 0.74482E-03 Markov E=    -403.4939470     t=   393652.7
Qu      99421 E=     -392.5365222867 steps=  693 RMS= 0.97754E-03 Markov E=    -400.5601886     t=   393655.4
Qu      99422 E=     -392.2530167561 steps=  952 RMS= 0.84418E-03 Markov E=    -400.5601886     t=   393659.4
Qu      99423 E=     -403.0518415489 steps=  631 RMS= 0.98352E-03 Markov E=    -400.5601886     t=   393661.7
Qu      99424 E=     -403.1517999511 steps=  446 RMS= 0.88127E-03 Markov E=    -403.0518415     t=   393663.1
Qu      99425 E=     -393.4617854420 steps=  471 RMS= 0.99219E-03 Markov E=    -403.1518000     t=   393664.7
Qu      99426 E=     -399.0654784187 steps=  711 RMS= 0.85397E-03 Markov E=    -403.1518000     t=   393667.5
Qu      99427 E=     -399.0654928516 steps=  451 RMS= 0.98993E-03 Markov E=    -403.1518000     t=   393668.9
Qu      99428 E=     -397.1547857049 steps=  777 RMS= 0.80634E-03 Markov E=    -403.1518000     t=   393672.1
Qu      99429 E=     -400.7169080793 steps=  861 RMS= 0.65776E-03 Markov E=    -403.1518000     t=   393675.7
Qu      99430 E=     -392.5461804691 steps=  585 RMS= 0.85294E-03 Markov E=    -400.7169081     t=   393677.8
Qu      99431 E=     -380.5972764048 steps=  851 RMS= 0.71360E-03 Markov E=    -400.7169081     t=   393681.5
Qu      99432 E=     -389.5798000327 steps=  645 RMS= 0.97147E-03 Markov E=    -400.7169081     t=   393684.0
Qu      99433 E=     -400.7166419303 steps=  464 RMS= 0.71961E-03 Markov E=    -400.7169081     t=   393685.5
Qu      99434 E=     -399.0173152099 steps=  491 RMS= 0.82595E-03 Markov E=    -400.7166419     t=   393687.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99435  did not converge
Qu      99435 E=   603568.5068137334 steps=  325 RMS=  24.850     Markov E=    -400.7166419     t=   393688.9
THR  10 in SEG  1 has failed the amide bond check with angle61.114 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      99436 E=     -391.5211385856 steps=  868 RMS= 0.90149E-03 Markov E=    -400.7166419     t=   393692.6
Qu      99437 E=     1675.6421563943 steps=  978 RMS= 0.96282E-03 Markov E=    -400.7166419     t=   393696.8
Qu      99438 E=     -400.7166429895 steps=  393 RMS= 0.95113E-03 Markov E=    -400.7166419     t=   393698.0
Qu      99439 E=     -385.3055324924 steps=  620 RMS= 0.93481E-03 Markov E=    -400.7166430     t=   393700.3
Qu      99440 E=     -400.7166450401 steps=  491 RMS= 0.97291E-03 Markov E=    -400.7166430     t=   393702.0
Qu      99441 E=     -400.7165799985 steps=  383 RMS= 0.99634E-03 Markov E=    -400.7166450     t=   393703.1
Qu      99442 E=     -398.9155541109 steps=  743 RMS= 0.98074E-03 Markov E=    -400.7165800     t=   393706.1
Qu      99443 E=     -380.6600612411 steps=  713 RMS= 0.81610E-03 Markov E=    -398.9155541     t=   393708.9
Qu      99444 E=     -395.4595407274 steps=  438 RMS= 0.99220E-03 Markov E=    -398.9155541     t=   393710.3
Qu      99445 E=     -398.2940095176 steps=  486 RMS= 0.76339E-03 Markov E=    -398.9155541     t=   393711.9
Qu      99446 E=     -398.9949866753 steps=  418 RMS= 0.93261E-03 Markov E=    -398.2940095     t=   393713.2
Qu      99447 E=     -403.6361979786 steps=  483 RMS= 0.91113E-03 Markov E=    -398.9949867     t=   393714.8
Qu      99448 E=     -392.9652090190 steps=  571 RMS= 0.86755E-03 Markov E=    -403.6361980     t=   393716.9
Qu      99449 E=     3317.8893246325 steps= 1079 RMS= 0.96502E-03 Markov E=    -403.6361980     t=   393721.7
Qu      99450 E=     -400.2308028836 steps=  563 RMS= 0.96033E-03 Markov E=    -403.6361980     t=   393723.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu      99451 E=     -394.0062459829 steps=  794 RMS= 0.99513E-03 Markov E=    -403.6361980     t=   393727.0
Qu      99452 E=     -398.6133074405 steps=  973 RMS= 0.88765E-03 Markov E=    -403.6361980     t=   393731.1
Qu      99453 E=     -398.2940266374 steps=  460 RMS= 0.70636E-03 Markov E=    -403.6361980     t=   393732.6
Qu      99454 E=     -383.9147986644 steps=  612 RMS= 0.84429E-03 Markov E=    -403.6361980     t=   393734.9
Qu      99455 E=     -387.4872901207 steps=  662 RMS= 0.95133E-03 Markov E=    -403.6361980     t=   393737.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99456  did not converge
Qu      99456 E=   600910.8664644900 steps= 9909 RMS= 0.65008E-02 Markov E=    -403.6361980     t=   393792.2
Qu      99457 E=     -401.2212051656 steps=  830 RMS= 0.91066E-03 Markov E=    -403.6361980     t=   393795.6
Qu      99458 E=     -401.2961729090 steps=  567 RMS= 0.69300E-03 Markov E=    -401.2212052     t=   393797.7
Qu      99459 E=     -401.7990032785 steps=  549 RMS= 0.96416E-03 Markov E=    -401.2961729     t=   393799.6
Qu      99460 E=     -395.8888278151 steps=  647 RMS= 0.95877E-03 Markov E=    -401.7990033     t=   393802.1
Qu      99461 E=     -401.7990007838 steps=  490 RMS= 0.76609E-03 Markov E=    -401.7990033     t=   393803.7
Qu      99462 E=     -397.1783056157 steps=  731 RMS= 0.77581E-03 Markov E=    -401.7990008     t=   393806.6
Qu      99463 E=     -382.4577581369 steps=  933 RMS= 0.88778E-03 Markov E=    -401.7990008     t=   393810.6
Qu      99464 E=     -398.2598498166 steps=  901 RMS= 0.75407E-03 Markov E=    -401.7990008     t=   393814.3
Qu      99465 E=     -401.7989680605 steps=  461 RMS= 0.86905E-03 Markov E=    -401.7990008     t=   393815.8
Qu      99466 E=     -395.7400384142 steps= 1268 RMS= 0.79643E-03 Markov E=    -401.7989681     t=   393821.5
Qu      99467 E=     -401.7989958115 steps=  648 RMS= 0.98146E-03 Markov E=    -401.7989681     t=   393823.9
Qu      99468 E=     -401.3000765489 steps=  786 RMS= 0.88334E-03 Markov E=    -401.7989958     t=   393827.1
Qu      99469 E=     -401.8035653427 steps=  678 RMS= 0.82199E-03 Markov E=    -401.3000765     t=   393829.8
Qu      99470 E=     -380.9651237709 steps= 1435 RMS= 0.64040E-03 Markov E=    -401.8035653     t=   393836.4
Qu      99471 E=     -392.3569676348 steps=  797 RMS= 0.81362E-03 Markov E=    -401.8035653     t=   393839.7
Qu      99472 E=     -401.7989868436 steps=  485 RMS= 0.95824E-03 Markov E=    -401.8035653     t=   393841.4
Qu      99473 E=     -401.7990009469 steps=  466 RMS= 0.65286E-03 Markov E=    -401.7989868     t=   393842.9
Qu      99474 E=     -401.7989764050 steps=  433 RMS= 0.92623E-03 Markov E=    -401.7990009     t=   393844.2
Qu      99475 E=     3269.3501002841 steps=  824 RMS= 0.95919E-03 Markov E=    -401.7989764     t=   393847.6
Qu      99476 E=     -399.2788926600 steps=  727 RMS= 0.65850E-03 Markov E=    -401.7989764     t=   393850.5
Qu      99477 E=     -392.0838930199 steps=  982 RMS= 0.84683E-03 Markov E=    -401.7989764     t=   393854.8
Qu      99478 E=     -381.0429010686 steps=  912 RMS= 0.72489E-03 Markov E=    -401.7989764     t=   393858.6
Qu      99479 E=     -401.7990037705 steps=  578 RMS= 0.90549E-03 Markov E=    -401.7989764     t=   393860.7
Qu      99480 E=     -401.7990087783 steps=  604 RMS= 0.80652E-03 Markov E=    -401.7990038     t=   393862.9
Qu      99481 E=     -401.2961782410 steps=  666 RMS= 0.90687E-03 Markov E=    -401.7990088     t=   393865.5
Qu      99482 E=     -401.7989425034 steps=  398 RMS= 0.97416E-03 Markov E=    -401.7990088     t=   393866.6
Qu      99483 E=     -394.2407067757 steps= 1095 RMS= 0.60321E-03 Markov E=    -401.7989425     t=   393871.4
Qu      99484 E=     -385.2884545639 steps=  846 RMS= 0.75759E-03 Markov E=    -401.7989425     t=   393875.0
Qu      99485 E=     -393.1866804838 steps=  719 RMS= 0.88805E-03 Markov E=    -401.7989425     t=   393877.8
Qu      99486 E=     -392.6291620949 steps=  795 RMS= 0.74165E-03 Markov E=    -401.7989425     t=   393881.0
Qu      99487 E=     -395.8890398668 steps=  512 RMS= 0.91969E-03 Markov E=    -401.7989425     t=   393882.7
Qu      99488 E=     -401.7989953355 steps=  469 RMS= 0.87619E-03 Markov E=    -401.7989425     t=   393884.2
Qu      99489 E=     -399.2788313480 steps=  706 RMS= 0.97878E-03 Markov E=    -401.7989953     t=   393887.0
Qu      99490 E=     -400.4385126061 steps=  855 RMS= 0.76621E-03 Markov E=    -401.7989953     t=   393890.5
Qu      99491 E=     -401.7989873866 steps=  513 RMS= 0.68042E-03 Markov E=    -401.7989953     t=   393892.2
Qu      99492 E=     -401.7989766965 steps=  439 RMS= 0.98779E-03 Markov E=    -401.7989874     t=   393893.6
Qu      99493 E=     -401.7990051109 steps=  501 RMS= 0.82928E-03 Markov E=    -401.7989767     t=   393895.2
Qu      99494 E=     -401.7990177490 steps= 1092 RMS= 0.76986E-03 Markov E=    -401.7990051     t=   393899.9
Qu      99495 E=     -401.2961821992 steps=  746 RMS= 0.88608E-03 Markov E=    -401.7990177     t=   393902.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99496  did not converge
Qu      99496 E=     -385.7860823731 steps=  998 RMS= 0.15233     Markov E=    -401.2961822     t=   393907.2
Qu      99497 E=     -401.0110112879 steps=  789 RMS= 0.76221E-03 Markov E=    -401.2961822     t=   393910.3
Qu      99498 E=     -401.2962082720 steps=  432 RMS= 0.80173E-03 Markov E=    -401.0110113     t=   393911.7
Qu      99499 E=     -401.2961840506 steps=  508 RMS= 0.73523E-03 Markov E=    -401.2962083     t=   393913.4
Qu      99500 E=     -398.2510639778 steps=  689 RMS= 0.66285E-03 Markov E=    -401.2961841     t=   393916.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu      99501 E=     -394.9702678563 steps=  752 RMS= 0.71384E-03 Markov E=    -401.2961841     t=   393919.1
Qu      99502 E=     -390.6666677181 steps=  962 RMS= 0.68948E-03 Markov E=    -401.2961841     t=   393923.1
Qu      99503 E=     -401.2961988000 steps=  468 RMS= 0.95829E-03 Markov E=    -401.2961841     t=   393924.6
WARNING - Quench   99504  did not converge
Qu      99504 E=   602134.8946386091 steps=10000 RMS=  3.3139     Markov E=    -401.2961988     t=   393978.6
Qu      99505 E=     -396.8753550067 steps=  623 RMS= 0.81381E-03 Markov E=    -401.2961988     t=   393980.9
Qu      99506 E=     -397.6306893000 steps=  755 RMS= 0.88469E-03 Markov E=    -401.2961988     t=   393983.9
Qu      99507 E=     -401.7989992369 steps=  658 RMS= 0.88801E-03 Markov E=    -401.2961988     t=   393986.5
Qu      99508 E=     -379.2046435865 steps=  757 RMS= 0.91843E-03 Markov E=    -401.7989992     t=   393989.4
Qu      99509 E=     -401.7990131476 steps=  586 RMS= 0.80557E-03 Markov E=    -401.7989992     t=   393991.5
Qu      99510 E=     -396.2393972832 steps=  941 RMS= 0.57959E-03 Markov E=    -401.7990131     t=   393995.5
Qu      99511 E=     -387.7241053446 steps=  822 RMS= 0.73904E-03 Markov E=    -401.7990131     t=   393998.9
Qu      99512 E=     -397.3658319564 steps=  540 RMS= 0.79775E-03 Markov E=    -401.7990131     t=   394000.8
Qu      99513 E=     -399.2786127370 steps=  914 RMS= 0.71399E-03 Markov E=    -401.7990131     t=   394004.8
Qu      99514 E=     -398.8477444188 steps=  518 RMS= 0.96594E-03 Markov E=    -401.7990131     t=   394006.5
Qu      99515 E=     -399.0401670121 steps=  515 RMS= 0.88686E-03 Markov E=    -401.7990131     t=   394008.3
Qu      99516 E=     -398.3974815511 steps=  722 RMS= 0.73723E-03 Markov E=    -401.7990131     t=   394011.2
Qu      99517 E=     -401.7990080755 steps=  510 RMS= 0.85519E-03 Markov E=    -401.7990131     t=   394012.9
Qu      99518 E=     -401.7989750529 steps=  497 RMS= 0.83892E-03 Markov E=    -401.7990081     t=   394014.6
Qu      99519 E=     -396.7950442200 steps=  769 RMS= 0.88841E-03 Markov E=    -401.7989751     t=   394017.5
Qu      99520 E=     -391.2318206646 steps=  620 RMS= 0.92007E-03 Markov E=    -401.7989751     t=   394019.8
WARNING - Quench   99521  did not converge
Qu      99521 E=   604577.4170761508 steps=10000 RMS=  2.4591     Markov E=    -401.7989751     t=   394074.0
Qu      99522 E=     -394.2948415676 steps=  681 RMS= 0.99663E-03 Markov E=    -401.7989751     t=   394076.6
Qu      99523 E=     -394.6157627288 steps=  808 RMS= 0.54898E-03 Markov E=    -401.7989751     t=   394079.9
Qu      99524 E=     -381.8471254710 steps=  904 RMS= 0.87495E-03 Markov E=    -401.7989751     t=   394083.6
WARNING - Quench   99525  did not converge
Qu      99525 E=  1051772.1411222600 steps=10000 RMS=  7.2913     Markov E=    -401.7989751     t=   394136.4
Qu      99526 E=     -396.1816722167 steps=  968 RMS= 0.83779E-03 Markov E=    -401.7989751     t=   394140.6
Qu      99527 E=     -385.5480663773 steps=  832 RMS= 0.75214E-03 Markov E=    -401.7989751     t=   394144.1
Qu      99528 E=     -390.2820866652 steps=  813 RMS= 0.77237E-03 Markov E=    -401.7989751     t=   394147.4
Qu      99529 E=     -399.8684581282 steps=  480 RMS= 0.93124E-03 Markov E=    -401.7989751     t=   394149.0
Qu      99530 E=     -399.8684709119 steps=  490 RMS= 0.93884E-03 Markov E=    -399.8684581     t=   394150.7
Qu      99531 E=     -396.5723220949 steps=  735 RMS= 0.88549E-03 Markov E=    -399.8684709     t=   394153.6
Qu      99532 E=     -399.7909147438 steps=  829 RMS= 0.90716E-03 Markov E=    -396.5723221     t=   394157.1
Qu      99533 E=     -399.7908647925 steps=  709 RMS= 0.98497E-03 Markov E=    -399.7909147     t=   394159.9
Qu      99534 E=     -396.8068456853 steps=  556 RMS= 0.90593E-03 Markov E=    -399.7908648     t=   394161.8
Qu      99535 E=     -396.8096348187 steps=  894 RMS= 0.92266E-03 Markov E=    -396.8068457     t=   394165.5
Qu      99536 E=     -399.7909595583 steps=  685 RMS= 0.92034E-03 Markov E=    -396.8096348     t=   394168.2
Qu      99537 E=     -399.7909435138 steps=  745 RMS= 0.59105E-03 Markov E=    -399.7909596     t=   394171.2
Qu      99538 E=     -399.7908663029 steps=  436 RMS= 0.98893E-03 Markov E=    -399.7909435     t=   394172.5
Qu      99539 E=     -399.7909204866 steps=  416 RMS= 0.97861E-03 Markov E=    -399.7908663     t=   394173.8
Qu      99540 E=     -399.1593269687 steps=  823 RMS= 0.84126E-03 Markov E=    -399.7909205     t=   394177.2
Qu      99541 E=     -399.7909533507 steps=  462 RMS= 0.93413E-03 Markov E=    -399.7909205     t=   394178.7
Qu      99542 E=     -399.7909576632 steps=  435 RMS= 0.98981E-03 Markov E=    -399.7909534     t=   394180.1
Qu      99543 E=     -392.7097833518 steps=  736 RMS= 0.81392E-03 Markov E=    -399.7909577     t=   394183.0
Qu      99544 E=     -397.4189551149 steps=  581 RMS= 0.67134E-03 Markov E=    -399.7909577     t=   394185.2
Qu      99545 E=     -399.8078294626 steps=  903 RMS= 0.79710E-03 Markov E=    -399.7909577     t=   394189.0
Qu      99546 E=     -398.7078982102 steps=  373 RMS= 0.95240E-03 Markov E=    -399.8078295     t=   394190.1
Qu      99547 E=     -398.7079181623 steps=  486 RMS= 0.89823E-03 Markov E=    -398.7078982     t=   394191.7
Qu      99548 E=     -393.4429478667 steps=  942 RMS= 0.75195E-03 Markov E=    -398.7079182     t=   394195.8
Qu      99549 E=     -371.8946891667 steps=  582 RMS= 0.70779E-03 Markov E=    -398.7079182     t=   394197.9
Qu      99550 E=     2077.9578689285 steps=  702 RMS= 0.55892E-03 Markov E=    -398.7079182     t=   394200.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      99551 E=     -398.7078996993 steps=  412 RMS= 0.98119E-03 Markov E=    -398.7079182     t=   394202.0
Qu      99552 E=     -387.0640606120 steps=  911 RMS= 0.85436E-03 Markov E=    -398.7078997     t=   394205.8
Qu      99553 E=     2974.5913043055 steps= 1220 RMS= 0.82000E-03 Markov E=    -398.7078997     t=   394211.4
Qu      99554 E=     -394.8458092446 steps=  789 RMS= 0.92326E-03 Markov E=    -398.7078997     t=   394214.6
Qu      99555 E=     -383.5211838798 steps=  655 RMS= 0.91175E-03 Markov E=    -398.7078997     t=   394217.1
Qu      99556 E=     -399.0675985058 steps=  529 RMS= 0.76383E-03 Markov E=    -398.7078997     t=   394219.0
Qu      99557 E=     -391.0653599282 steps=  866 RMS= 0.84234E-03 Markov E=    -399.0675985     t=   394222.7
Qu      99558 E=     -399.8644896588 steps=  874 RMS= 0.97922E-03 Markov E=    -399.0675985     t=   394226.3
Qu      99559 E=     -399.7907093375 steps=  748 RMS= 0.96884E-03 Markov E=    -399.8644897     t=   394229.4
Qu      99560 E=     -396.4231577917 steps=  829 RMS= 0.97236E-03 Markov E=    -399.7907093     t=   394232.7
Qu      99561 E=     -396.4230322724 steps=  802 RMS= 0.72897E-03 Markov E=    -399.7907093     t=   394236.0
Qu      99562 E=     -399.7909768514 steps=  526 RMS= 0.93967E-03 Markov E=    -399.7907093     t=   394237.8
Qu      99563 E=     -379.5035583800 steps= 1025 RMS= 0.67255E-03 Markov E=    -399.7909769     t=   394242.0
Qu      99564 E=     -398.2461476949 steps=  544 RMS= 0.90210E-03 Markov E=    -399.7909769     t=   394243.9
Qu      99565 E=     -392.8400791367 steps=  628 RMS= 0.89232E-03 Markov E=    -399.7909769     t=   394246.3
Qu      99566 E=     -399.7909548951 steps=  740 RMS= 0.77027E-03 Markov E=    -399.7909769     t=   394249.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99567  did not converge
Qu      99567 E=   602818.5153565629 steps= 7697 RMS= 0.11883E-01 Markov E=    -399.7909549     t=   394290.9
Qu      99568 E=     -390.0719262946 steps= 1129 RMS= 0.86247E-03 Markov E=    -399.7909549     t=   394295.9
Qu      99569 E=     -401.0737101647 steps=  421 RMS= 0.89341E-03 Markov E=    -399.7909549     t=   394297.2
Qu      99570 E=     -401.0737453865 steps=  620 RMS= 0.87858E-03 Markov E=    -401.0737102     t=   394299.5
Qu      99571 E=     3307.4082270852 steps=  557 RMS= 0.78791E-03 Markov E=    -401.0737454     t=   394301.5
Qu      99572 E=     -393.9355541076 steps=  824 RMS= 0.77935E-03 Markov E=    -401.0737454     t=   394304.9
Qu      99573 E=     -396.6792174487 steps=  667 RMS= 0.69726E-03 Markov E=    -401.0737454     t=   394307.4
Qu      99574 E=     -396.2170198893 steps=  514 RMS= 0.91500E-03 Markov E=    -401.0737454     t=   394309.1
Qu      99575 E=     2101.5722870964 steps=  707 RMS= 0.98482E-03 Markov E=    -401.0737454     t=   394311.8
Qu      99576 E=     -401.0736682400 steps=  377 RMS= 0.98005E-03 Markov E=    -401.0737454     t=   394312.9
Qu      99577 E=     -393.4657221927 steps=  745 RMS= 0.92889E-03 Markov E=    -401.0736682     t=   394315.9
Qu      99578 E=     -398.7461493189 steps= 1155 RMS= 0.85917E-03 Markov E=    -401.0736682     t=   394320.9
Qu      99579 E=     -383.0915298317 steps=  970 RMS= 0.95737E-03 Markov E=    -398.7461493     t=   394325.0
Qu      99580 E=   146697.1152099101 steps= 4285 RMS= 0.99849E-03 Markov E=    -398.7461493     t=   394347.3
Qu      99581 E=     -391.0526795670 steps=  538 RMS= 0.98957E-03 Markov E=    -398.7461493     t=   394349.2
Qu      99582 E=     -396.5951163967 steps= 1130 RMS= 0.81877E-03 Markov E=    -398.7461493     t=   394354.0
Qu      99583 E=     2973.6554347373 steps=  840 RMS= 0.75105E-03 Markov E=    -398.7461493     t=   394357.5
Qu      99584 E=     -394.9261745184 steps=  863 RMS= 0.68475E-03 Markov E=    -398.7461493     t=   394361.1
Qu      99585 E=     -398.7461445186 steps=  498 RMS= 0.88336E-03 Markov E=    -398.7461493     t=   394362.7
Qu      99586 E=     -379.6326827696 steps=  587 RMS= 0.94112E-03 Markov E=    -398.7461445     t=   394364.8
Qu      99587 E=     -398.7460085683 steps=  737 RMS= 0.79443E-03 Markov E=    -398.7461445     t=   394367.8
WARNING - Quench   99588  did not converge
Qu      99588 E=   947936.8919580084 steps=10000 RMS=  2.0770     Markov E=    -398.7460086     t=   394421.1
Qu      99589 E=     -388.3953112072 steps=  834 RMS= 0.77994E-03 Markov E=    -398.7460086     t=   394424.4
Qu      99590 E=     -398.7461192765 steps=  449 RMS= 0.85890E-03 Markov E=    -398.7460086     t=   394425.9
Qu      99591 E=     -398.7461419312 steps=  572 RMS= 0.76709E-03 Markov E=    -398.7461193     t=   394427.9
Qu      99592 E=     -394.1972272043 steps=  910 RMS= 0.66455E-03 Markov E=    -398.7461419     t=   394431.7
Qu      99593 E=     -390.6245690226 steps=  665 RMS= 0.89416E-03 Markov E=    -398.7461419     t=   394434.2
Qu      99594 E=     -398.7460176755 steps=  428 RMS= 0.91723E-03 Markov E=    -398.7461419     t=   394435.5
Qu      99595 E=     -398.7460632447 steps=  748 RMS= 0.96093E-03 Markov E=    -398.7460177     t=   394438.5
Qu      99596 E=     2078.1460758982 steps=  802 RMS= 0.92778E-03 Markov E=    -398.7460632     t=   394441.9
Qu      99597 E=     -394.1609072420 steps=  637 RMS= 0.77256E-03 Markov E=    -398.7460632     t=   394444.3
Qu      99598 E=     -398.5987019845 steps=  480 RMS= 0.98585E-03 Markov E=    -398.7460632     t=   394445.9
Qu      99599 E=     -401.0737495825 steps=  558 RMS= 0.98811E-03 Markov E=    -398.5987020     t=   394447.9
Qu      99600 E=     3272.4867952988 steps=  747 RMS= 0.92092E-03 Markov E=    -401.0737496     t=   394450.8
newres> Moving current best minimum to position      1 in the AVOID list E=    -410.6493148    
newres> Energy has not improved since step    94599 - perturbing
newres> Reseeding via a short high temperature MD run
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      99601 E=     -401.0737031772 steps=  494 RMS= 0.83751E-03 Markov E=    -401.0736285     t=   394454.4
Qu      99602 E=     -401.0737223311 steps=  448 RMS= 0.83738E-03 Markov E=    -401.0737032     t=   394455.8
Qu      99603 E=     -393.1751013870 steps=  845 RMS= 0.64417E-03 Markov E=    -401.0737223     t=   394459.2
Qu      99604 E=     -393.7808834397 steps=  464 RMS= 0.89938E-03 Markov E=    -401.0737223     t=   394460.7
Qu      99605 E=     -397.4234962039 steps=  529 RMS= 0.92819E-03 Markov E=    -401.0737223     t=   394462.6
Qu      99606 E=     -399.7918666988 steps=  556 RMS= 0.86858E-03 Markov E=    -401.0737223     t=   394464.6
Qu      99607 E=     -382.5471179725 steps= 1082 RMS= 0.94804E-03 Markov E=    -401.0737223     t=   394468.9
Qu      99608 E=     -379.8098589271 steps=  760 RMS= 0.83611E-03 Markov E=    -401.0737223     t=   394472.0
Qu      99609 E=     -400.2591075078 steps=  570 RMS= 0.84292E-03 Markov E=    -401.0737223     t=   394474.0
Qu      99610 E=     -396.5167788155 steps=  478 RMS= 0.86238E-03 Markov E=    -401.0737223     t=   394475.4
Qu      99611 E=     -397.5283072924 steps=  792 RMS= 0.61624E-03 Markov E=    -401.0737223     t=   394478.0
Qu      99612 E=     -392.1849382801 steps=  690 RMS= 0.95730E-03 Markov E=    -401.0737223     t=   394480.3
Qu      99613 E=     -400.4030149252 steps=  619 RMS= 0.85352E-03 Markov E=    -401.0737223     t=   394482.3
WARNING - Quench   99614  did not converge
Qu      99614 E=  1479191.2785122020 steps=10000 RMS= 0.84863     Markov E=    -400.4030149     t=   394525.3
Qu      99615 E=     -401.0772979560 steps=  738 RMS= 0.82282E-03 Markov E=    -400.4030149     t=   394527.8
Qu      99616 E=     -392.0124590314 steps= 1021 RMS= 0.86946E-03 Markov E=    -401.0772980     t=   394531.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99617  did not converge
Qu      99617 E=   417954.7958853557 steps= 9457 RMS= 0.47465E-02 Markov E=    -401.0772980     t=   394572.8
Qu      99618 E=     -394.3391255567 steps=  757 RMS= 0.92894E-03 Markov E=    -401.0772980     t=   394575.4
Qu      99619 E=     -391.3864106689 steps=  787 RMS= 0.99819E-03 Markov E=    -401.0772980     t=   394578.1
Qu      99620 E=     -394.3392517599 steps=  685 RMS= 0.91826E-03 Markov E=    -401.0772980     t=   394580.4
Qu      99621 E=     -401.1260584715 steps=  721 RMS= 0.82135E-03 Markov E=    -401.0772980     t=   394582.8
Qu      99622 E=     -396.2029839644 steps=  649 RMS= 0.89393E-03 Markov E=    -401.1260585     t=   394584.9
Qu      99623 E=     -397.9395635057 steps=  483 RMS= 0.86248E-03 Markov E=    -401.1260585     t=   394586.3
Qu      99624 E=     -394.7659799057 steps=  781 RMS= 0.87460E-03 Markov E=    -401.1260585     t=   394588.9
Qu      99625 E=     2986.6899306569 steps=  748 RMS= 0.89862E-03 Markov E=    -401.1260585     t=   394591.4
Qu      99626 E=     -401.0737238909 steps=  474 RMS= 0.98695E-03 Markov E=    -401.1260585     t=   394592.7
Qu      99627 E=   150020.2527074830 steps= 4245 RMS= 0.98084E-03 Markov E=    -401.0737239     t=   394610.7
WARNING - Quench   99628  did not converge
Qu      99628 E=  1050187.7116985280 steps=10000 RMS=  4.9726     Markov E=    -401.0737239     t=   394653.9
Qu      99629 E=     -401.0737125537 steps=  606 RMS= 0.95368E-03 Markov E=    -401.0737239     t=   394655.9
Qu      99630 E=     -392.6289291239 steps=  766 RMS= 0.95843E-03 Markov E=    -401.0737126     t=   394658.4
Qu      99631 E=     -389.4362771698 steps= 1031 RMS= 0.62995E-03 Markov E=    -401.0737126     t=   394662.0
Qu      99632 E=     -391.7938348615 steps=  871 RMS= 0.88997E-03 Markov E=    -401.0737126     t=   394665.0
Qu      99633 E=     -392.5253336602 steps=  923 RMS= 0.70142E-03 Markov E=    -401.0737126     t=   394668.4
WARNING - Quench   99634  did not converge
Qu      99634 E=  1496449.6387665230 steps=10000 RMS=  2.6685     Markov E=    -401.0737126     t=   394710.9
Qu      99635 E=     -401.0737313687 steps=  737 RMS= 0.93487E-03 Markov E=    -401.0737126     t=   394713.4
Qu      99636 E=     -394.6326787476 steps=  548 RMS= 0.91099E-03 Markov E=    -401.0737314     t=   394715.1
Qu      99637 E=     -387.9891615001 steps=  895 RMS= 0.76480E-03 Markov E=    -401.0737314     t=   394718.2
Qu      99638 E=     -392.1071874800 steps=  861 RMS= 0.77671E-03 Markov E=    -401.0737314     t=   394721.0
Qu      99639 E=     2093.2536520374 steps=  918 RMS= 0.85954E-03 Markov E=    -401.0737314     t=   394724.2
Qu      99640 E=     -401.2011150891 steps=  870 RMS= 0.48231E-03 Markov E=    -401.0737314     t=   394727.1
Qu      99641 E=     -397.4007324834 steps=  850 RMS= 0.84034E-03 Markov E=    -401.2011151     t=   394730.1
Qu      99642 E=     -392.9698334296 steps=  674 RMS= 0.96781E-03 Markov E=    -401.2011151     t=   394732.3
Qu      99643 E=     2970.6387615412 steps=  851 RMS= 0.99901E-03 Markov E=    -401.2011151     t=   394735.3
Qu      99644 E=     -401.0737563196 steps=  465 RMS= 0.97734E-03 Markov E=    -401.2011151     t=   394736.6
Qu      99645 E=     -397.2107636047 steps=  701 RMS= 0.99929E-03 Markov E=    -401.0737563     t=   394738.9
Qu      99646 E=     -400.0145133712 steps=  522 RMS= 0.95592E-03 Markov E=    -401.0737563     t=   394740.5
Qu      99647 E=     -400.0145612151 steps=  682 RMS= 0.93031E-03 Markov E=    -400.0145134     t=   394742.8
Qu      99648 E=     -396.2924525705 steps=  775 RMS= 0.53850E-03 Markov E=    -400.0145612     t=   394745.4
Qu      99649 E=     -400.0145603925 steps=  449 RMS= 0.81717E-03 Markov E=    -400.0145612     t=   394746.7
Qu      99650 E=     -395.9715704520 steps=  702 RMS= 0.92786E-03 Markov E=    -400.0145604     t=   394749.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu      99651 E=     -397.3408975656 steps=  762 RMS= 0.86541E-03 Markov E=    -400.0145604     t=   394751.6
Qu      99652 E=     -400.0631399554 steps=  567 RMS= 0.93417E-03 Markov E=    -400.0145604     t=   394753.4
Qu      99653 E=     -395.6094407514 steps=  624 RMS= 0.69258E-03 Markov E=    -400.0631400     t=   394755.4
Qu      99654 E=     -393.5276643843 steps=  691 RMS= 0.81843E-03 Markov E=    -400.0631400     t=   394757.7
Qu      99655 E=     -400.0145331758 steps=  418 RMS= 0.99571E-03 Markov E=    -400.0631400     t=   394758.9
Qu      99656 E=     -397.3448940796 steps=  490 RMS= 0.98170E-03 Markov E=    -400.0145332     t=   394760.3
Qu      99657 E=     -400.0145580527 steps=  480 RMS= 0.99753E-03 Markov E=    -400.0145332     t=   394761.7
Qu      99658 E=     -400.0144515818 steps=  427 RMS= 0.92971E-03 Markov E=    -400.0145581     t=   394762.9
Qu      99659 E=     -390.0355496937 steps=  629 RMS= 0.69623E-03 Markov E=    -400.0144516     t=   394764.9
Qu      99660 E=     -388.4909333014 steps=  530 RMS= 0.98508E-03 Markov E=    -400.0144516     t=   394766.5
Qu      99661 E=     -400.0145778947 steps=  614 RMS= 0.84409E-03 Markov E=    -400.0144516     t=   394768.4
Qu      99662 E=     -399.5410153675 steps=  433 RMS= 0.98900E-03 Markov E=    -400.0145779     t=   394769.6
Qu      99663 E=     -395.7299840019 steps=  989 RMS= 0.78657E-03 Markov E=    -399.5410154     t=   394773.2
Qu      99664 E=     -395.7299113310 steps=  585 RMS= 0.95667E-03 Markov E=    -399.5410154     t=   394775.0
Qu      99665 E=     -394.9378019126 steps=  950 RMS= 0.81650E-03 Markov E=    -399.5410154     t=   394778.4
Qu      99666 E=     -395.7299535524 steps=  688 RMS= 0.90537E-03 Markov E=    -399.5410154     t=   394780.7
Qu      99667 E=     -399.5409942555 steps=  573 RMS= 0.92107E-03 Markov E=    -399.5410154     t=   394782.5
Qu      99668 E=     -399.5438476345 steps=  689 RMS= 0.93824E-03 Markov E=    -399.5409943     t=   394784.8
Qu      99669 E=     2988.1925773206 steps= 1042 RMS= 0.71246E-03 Markov E=    -399.5438476     t=   394788.4
Qu      99670 E=     -395.7298154784 steps=  622 RMS= 0.87753E-03 Markov E=    -399.5438476     t=   394790.4
Qu      99671 E=     -395.7297867752 steps=  644 RMS= 0.96878E-03 Markov E=    -395.7298155     t=   394792.5
Qu      99672 E=     -392.9800135813 steps=  840 RMS= 0.83244E-03 Markov E=    -395.7297868     t=   394795.4
Qu      99673 E=     -392.9693035805 steps=  915 RMS= 0.95795E-03 Markov E=    -395.7297868     t=   394798.5
Qu      99674 E=     -395.7299332310 steps=  640 RMS= 0.82005E-03 Markov E=    -395.7297868     t=   394800.6
Qu      99675 E=     -390.0366037939 steps=  790 RMS= 0.82809E-03 Markov E=    -395.7299332     t=   394803.2
Qu      99676 E=     -389.3422920151 steps=  657 RMS= 0.63772E-03 Markov E=    -395.7299332     t=   394805.3
Qu      99677 E=     -395.8966398817 steps=  741 RMS= 0.87813E-03 Markov E=    -395.7299332     t=   394807.7
Qu      99678 E=     -390.2920655203 steps=  682 RMS= 0.79239E-03 Markov E=    -395.8966399     t=   394810.0
Qu      99679 E=     -389.1347561908 steps=  598 RMS= 0.94015E-03 Markov E=    -395.8966399     t=   394811.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99680  did not converge
Qu      99680 E=     -373.0340148484 steps=  994 RMS= 0.26193     Markov E=    -395.8966399     t=   394815.4
Qu      99681 E=     -395.7299587086 steps=  562 RMS= 0.84431E-03 Markov E=    -395.8966399     t=   394817.2
Qu      99682 E=     -395.7299735778 steps=  796 RMS= 0.95181E-03 Markov E=    -395.7299587     t=   394819.9
Qu      99683 E=     3282.1714869241 steps=  770 RMS= 0.89457E-03 Markov E=    -395.7299736     t=   394822.5
Qu      99684 E=     -399.5409828792 steps=  594 RMS= 0.91398E-03 Markov E=    -395.7299736     t=   394824.3
Qu      99685 E=     -387.9831539314 steps=  874 RMS= 0.84407E-03 Markov E=    -399.5409829     t=   394827.3
Qu      99686 E=     -397.3383275504 steps=  494 RMS= 0.84968E-03 Markov E=    -399.5409829     t=   394828.8
Qu      99687 E=     2975.5185011659 steps=  595 RMS= 0.78276E-03 Markov E=    -397.3383276     t=   394830.6
Qu      99688 E=     -396.2341376023 steps=  694 RMS= 0.95882E-03 Markov E=    -397.3383276     t=   394832.9
Qu      99689 E=     -387.7648023971 steps=  784 RMS= 0.82563E-03 Markov E=    -396.2341376     t=   394835.5
Qu      99690 E=     -396.3366887612 steps=  502 RMS= 0.83785E-03 Markov E=    -396.2341376     t=   394837.0
Qu      99691 E=     -386.6506150847 steps=  833 RMS= 0.85989E-03 Markov E=    -396.3366888     t=   394839.7
Qu      99692 E=     -396.3367087683 steps=  544 RMS= 0.93179E-03 Markov E=    -396.3366888     t=   394841.4
Qu      99693 E=     -396.3460923229 steps=  559 RMS= 0.76422E-03 Markov E=    -396.3367088     t=   394843.1
Qu      99694 E=     -387.3025753535 steps=  840 RMS= 0.92439E-03 Markov E=    -396.3460923     t=   394845.9
Qu      99695 E=     -396.6894046312 steps=  681 RMS= 0.91590E-03 Markov E=    -396.3460923     t=   394848.2
Qu      99696 E=     -378.7168999412 steps=  655 RMS= 0.81016E-03 Markov E=    -396.6894046     t=   394850.2
Qu      99697 E=     -375.4336485764 steps=  651 RMS= 0.81446E-03 Markov E=    -396.6894046     t=   394852.3
Qu      99698 E=     -380.5334885111 steps=  540 RMS= 0.74062E-03 Markov E=    -396.6894046     t=   394854.0
Qu      99699 E=     -373.9752709143 steps=  768 RMS= 0.59262E-03 Markov E=    -396.6894046     t=   394856.6
Qu      99700 E=     -396.6894383915 steps=  582 RMS= 0.71886E-03 Markov E=    -396.6894046     t=   394858.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu      99701 E=     -394.2490311570 steps=  853 RMS= 0.53098E-03 Markov E=    -396.6894384     t=   394861.5
Qu      99702 E=     -382.9629694250 steps=  797 RMS= 0.80939E-03 Markov E=    -396.6894384     t=   394864.0
Qu      99703 E=     -390.9211199289 steps=  692 RMS= 0.61400E-03 Markov E=    -396.6894384     t=   394866.3
Qu      99704 E=     -386.0777684765 steps=  703 RMS= 0.93623E-03 Markov E=    -396.6894384     t=   394868.7
Qu      99705 E=     -396.6884784125 steps=  592 RMS= 0.69542E-03 Markov E=    -396.6894384     t=   394870.6
Qu      99706 E=     -396.3367195464 steps=  598 RMS= 0.87289E-03 Markov E=    -396.6884784     t=   394872.5
Qu      99707 E=     -377.3384994923 steps=  762 RMS= 0.86841E-03 Markov E=    -396.3367195     t=   394875.0
Qu      99708 E=     -387.1739867918 steps=  818 RMS= 0.61763E-03 Markov E=    -396.3367195     t=   394877.8
Qu      99709 E=     -396.6952272846 steps=  977 RMS= 0.90828E-03 Markov E=    -396.3367195     t=   394881.3
Qu      99710 E=     5742.8067382871 steps=  940 RMS= 0.84740E-03 Markov E=    -396.6952273     t=   394884.6
Qu      99711 E=     -396.6893938368 steps=  734 RMS= 0.97117E-03 Markov E=    -396.6952273     t=   394887.1
Qu      99712 E=     -396.6893316762 steps=  718 RMS= 0.83464E-03 Markov E=    -396.6893938     t=   394889.6
Qu      99713 E=     -387.9619870843 steps=  695 RMS= 0.98045E-03 Markov E=    -396.6893317     t=   394891.8
Qu      99714 E=     -388.4103918869 steps=  821 RMS= 0.86587E-03 Markov E=    -396.6893317     t=   394894.6
Qu      99715 E=     -390.5365005769 steps=  697 RMS= 0.99541E-03 Markov E=    -396.6893317     t=   394896.9
Qu      99716 E=     -394.6271228418 steps=  823 RMS= 0.82614E-03 Markov E=    -396.6893317     t=   394899.7
Qu      99717 E=     -396.6894383244 steps=  447 RMS= 0.94648E-03 Markov E=    -396.6893317     t=   394901.0
Qu      99718 E=     -390.2863037343 steps=  668 RMS= 0.86298E-03 Markov E=    -396.6894383     t=   394903.1
Qu      99719 E=     -390.4015400171 steps=  449 RMS= 0.81644E-03 Markov E=    -396.6894383     t=   394904.4
Qu      99720 E=     -386.4137676456 steps=  521 RMS= 0.94553E-03 Markov E=    -396.6894383     t=   394906.0
Qu      99721 E=     6787.8006331674 steps=  754 RMS= 0.75952E-03 Markov E=    -396.6894383     t=   394908.6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu      99722 E=     -369.2562615265 steps=  886 RMS= 0.93643E-03 Markov E=    -396.6894383     t=   394911.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99723  did not converge
Qu      99723 E=     -388.1305927469 steps=  989 RMS= 0.25886E-01 Markov E=    -396.6894383     t=   394915.2
Qu      99724 E=     -379.1379851496 steps=  759 RMS= 0.92265E-03 Markov E=    -396.6894383     t=   394917.8
Qu      99725 E=     -396.6894198863 steps=  465 RMS= 0.64584E-03 Markov E=    -396.6894383     t=   394919.1
Qu      99726 E=     -391.7872586717 steps=  858 RMS= 0.86216E-03 Markov E=    -396.6894199     t=   394922.1
Qu      99727 E=     -394.2352867923 steps=  798 RMS= 0.95343E-03 Markov E=    -396.6894199     t=   394924.9
Qu      99728 E=     -386.6048124858 steps=  795 RMS= 0.92146E-03 Markov E=    -396.6894199     t=   394927.6
Qu      99729 E=     -397.3544984672 steps=  748 RMS= 0.95434E-03 Markov E=    -396.6894199     t=   394930.1
Qu      99730 E=     -397.4334022798 steps=  587 RMS= 0.68971E-03 Markov E=    -397.3544985     t=   394932.0
Qu      99731 E=     -396.6912408546 steps=  567 RMS= 0.89508E-03 Markov E=    -397.4334023     t=   394933.8
Qu      99732 E=     -384.1063414736 steps= 1006 RMS= 0.99541E-03 Markov E=    -396.6912409     t=   394937.3
Qu      99733 E=     -398.6653874566 steps=  616 RMS= 0.95899E-03 Markov E=    -396.6912409     t=   394939.3
Qu      99734 E=     -398.6652150488 steps=  324 RMS= 0.93271E-03 Markov E=    -398.6653875     t=   394940.1
Qu      99735 E=     -398.6926982794 steps=  800 RMS= 0.91054E-03 Markov E=    -398.6652150     t=   394942.9
Qu      99736 E=     -389.8812828314 steps=  885 RMS= 0.64503E-03 Markov E=    -398.6926983     t=   394946.0
Qu      99737 E=     -398.6733302575 steps=  770 RMS= 0.97332E-03 Markov E=    -398.6926983     t=   394948.6
Qu      99738 E=     -398.6653331187 steps=  473 RMS= 0.74451E-03 Markov E=    -398.6733303     t=   394950.0
Qu      99739 E=     -396.6115407134 steps=  675 RMS= 0.98996E-03 Markov E=    -398.6653331     t=   394952.2
Qu      99740 E=     -388.9903962764 steps=  672 RMS= 0.77269E-03 Markov E=    -396.6115407     t=   394954.4
Qu      99741 E=     -395.2743887202 steps=  445 RMS= 0.84113E-03 Markov E=    -396.6115407     t=   394955.6
Qu      99742 E=     -396.7656120361 steps=  953 RMS= 0.57686E-03 Markov E=    -396.6115407     t=   394958.9
Qu      99743 E=     -397.4332277489 steps=  422 RMS= 0.98914E-03 Markov E=    -396.7656120     t=   394960.1
Qu      99744 E=     -397.4332424962 steps=  515 RMS= 0.99354E-03 Markov E=    -397.4332277     t=   394961.6
WARNING - Quench   99745  did not converge
Qu      99745 E=   966645.9963248202 steps=10000 RMS=  2.8311     Markov E=    -397.4332425     t=   395004.8
Qu      99746 E=     2092.3747254761 steps=  483 RMS= 0.97332E-03 Markov E=    -397.4332425     t=   395006.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99747  did not converge
Qu      99747 E=   556240.0107669681 steps= 6586 RMS= 0.15454E-02 Markov E=    -397.4332425     t=   395035.0
Qu      99748 E=     -397.4331115980 steps=  719 RMS= 0.82876E-03 Markov E=    -397.4332425     t=   395037.4
Qu      99749 E=     -397.2415927841 steps=  832 RMS= 0.61540E-03 Markov E=    -397.4331116     t=   395040.3
Qu      99750 E=     -389.1747274277 steps=  586 RMS= 0.88313E-03 Markov E=    -397.2415928     t=   395042.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      99751 E=     -386.0389648318 steps=  738 RMS= 0.78039E-03 Markov E=    -397.2415928     t=   395044.5
Qu      99752 E=     -385.7301217522 steps=  682 RMS= 0.81907E-03 Markov E=    -397.2415928     t=   395046.6
Qu      99753 E=     -398.3908571196 steps=  596 RMS= 0.91627E-03 Markov E=    -397.2415928     t=   395048.5
Qu      99754 E=     -386.1721419878 steps=  709 RMS= 0.96584E-03 Markov E=    -398.3908571     t=   395050.8
Qu      99755 E=     -392.4883616419 steps=  487 RMS= 0.96104E-03 Markov E=    -398.3908571     t=   395052.2
Qu      99756 E=     -391.9048320674 steps=  517 RMS= 0.89716E-03 Markov E=    -398.3908571     t=   395053.7
Qu      99757 E=     -392.3547442428 steps=  693 RMS= 0.97609E-03 Markov E=    -398.3908571     t=   395056.1
Qu      99758 E=     -390.2477456066 steps=  744 RMS= 0.95188E-03 Markov E=    -398.3908571     t=   395058.6
Qu      99759 E=     -391.4337650167 steps=  803 RMS= 0.75010E-03 Markov E=    -398.3908571     t=   395061.3
Qu      99760 E=     -389.1139021046 steps=  727 RMS= 0.98601E-03 Markov E=    -398.3908571     t=   395063.7
Qu      99761 E=     -398.3913131932 steps=  748 RMS= 0.79223E-03 Markov E=    -398.3908571     t=   395066.2
Qu      99762 E=     -398.3904808476 steps=  779 RMS= 0.70216E-03 Markov E=    -398.3913132     t=   395068.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99763  did not converge
Qu      99763 E=     -379.3801287846 steps=  996 RMS= 0.14383     Markov E=    -398.3904808     t=   395072.6
Qu      99764 E=     -389.6198508995 steps=  508 RMS= 0.78464E-03 Markov E=    -398.3904808     t=   395074.1
Qu      99765 E=     -399.1278066304 steps=  844 RMS= 0.44718E-03 Markov E=    -398.3904808     t=   395077.0
Qu      99766 E=     -399.0775123484 steps=  477 RMS= 0.93291E-03 Markov E=    -399.1278066     t=   395078.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99767  did not converge
Qu      99767 E=     -398.3547148191 steps=  976 RMS= 0.69349E-01 Markov E=    -399.0775123     t=   395082.1
Qu      99768 E=     -386.9689924776 steps=  883 RMS= 0.94972E-03 Markov E=    -398.3547148     t=   395085.2
Qu      99769 E=     -387.6453822548 steps=  786 RMS= 0.97808E-03 Markov E=    -398.3547148     t=   395087.8
Qu      99770 E=     -398.4107151006 steps=  763 RMS= 0.95338E-03 Markov E=    -398.3547148     t=   395090.4
Qu      99771 E=     -386.7548652945 steps=  759 RMS= 0.73066E-03 Markov E=    -398.4107151     t=   395092.9
Qu      99772 E=     -390.9756322477 steps=  597 RMS= 0.88027E-03 Markov E=    -398.4107151     t=   395094.8
Qu      99773 E=     -398.3909930256 steps=  561 RMS= 0.82511E-03 Markov E=    -398.4107151     t=   395096.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99774  did not converge
Qu      99774 E=     -385.2893564958 steps=  991 RMS= 0.29936E-01 Markov E=    -398.3909930     t=   395100.3
Qu      99775 E=     -376.0030589793 steps=  766 RMS= 0.92703E-03 Markov E=    -398.3909930     t=   395102.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99776  did not converge
Qu      99776 E=     3293.2083212112 steps=  972 RMS= 0.95186E-01 Markov E=    -398.3909930     t=   395106.3
Qu      99777 E=     -387.3281911946 steps=  802 RMS= 0.88501E-03 Markov E=    -398.3909930     t=   395109.0
Qu      99778 E=     -398.3907401770 steps=  425 RMS= 0.94759E-03 Markov E=    -398.3909930     t=   395110.1
Qu      99779 E=     -398.3908457513 steps=  595 RMS= 0.92424E-03 Markov E=    -398.3907402     t=   395112.0
Qu      99780 E=     -386.1761673960 steps=  781 RMS= 0.90441E-03 Markov E=    -398.3908458     t=   395114.6
Qu      99781 E=     -398.3908355589 steps=  392 RMS= 0.98694E-03 Markov E=    -398.3908458     t=   395115.6
Qu      99782 E=     -388.6185889701 steps=  701 RMS= 0.94040E-03 Markov E=    -398.3908356     t=   395117.9
Qu      99783 E=     -392.3881799374 steps=  849 RMS= 0.98202E-03 Markov E=    -398.3908356     t=   395120.9
Qu      99784 E=     -398.3908628127 steps=  536 RMS= 0.98499E-03 Markov E=    -398.3908356     t=   395122.5
Qu      99785 E=     -385.5616249875 steps=  622 RMS= 0.75382E-03 Markov E=    -398.3908628     t=   395124.5
Qu      99786 E=     -391.6236767877 steps=  497 RMS= 0.80353E-03 Markov E=    -398.3908628     t=   395126.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99787  did not converge
Qu      99787 E=     -396.0383706623 steps=  991 RMS= 0.64519E-02 Markov E=    -398.3908628     t=   395129.7
Qu      99788 E=     -394.8645818356 steps=  738 RMS= 0.81130E-03 Markov E=    -398.3908628     t=   395132.2
Qu      99789 E=     -398.3908347236 steps=  735 RMS= 0.99605E-03 Markov E=    -398.3908628     t=   395134.7
Qu      99790 E=     -377.7958028148 steps=  465 RMS= 0.99970E-03 Markov E=    -398.3908347     t=   395136.1
Qu      99791 E=     2063.8896472367 steps=  681 RMS= 0.90909E-03 Markov E=    -398.3908347     t=   395138.4
Qu      99792 E=     -387.6200958034 steps=  931 RMS= 0.90570E-03 Markov E=    -398.3908347     t=   395141.5
Qu      99793 E=     2071.6383068012 steps=  609 RMS= 0.82987E-03 Markov E=    -398.3908347     t=   395143.5
Qu      99794 E=     -398.3908877485 steps=  456 RMS= 0.88228E-03 Markov E=    -398.3908347     t=   395144.8
Qu      99795 E=     -388.0274043458 steps=  581 RMS= 0.74409E-03 Markov E=    -398.3908877     t=   395146.6
Qu      99796 E=     -398.3907644209 steps=  456 RMS= 0.93706E-03 Markov E=    -398.3908877     t=   395148.0
Qu      99797 E=     -398.3908894371 steps=  478 RMS= 0.97332E-03 Markov E=    -398.3907644     t=   395149.4
Qu      99798 E=     -387.4326423803 steps=  843 RMS= 0.78997E-03 Markov E=    -398.3908894     t=   395152.1
Qu      99799 E=     -387.3329619131 steps=  815 RMS= 0.99258E-03 Markov E=    -398.3908894     t=   395154.9
Qu      99800 E=     -398.3908600496 steps=  572 RMS= 0.96479E-03 Markov E=    -398.3908894     t=   395156.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      99801 E=     -388.3713122117 steps=  772 RMS= 0.60249E-03 Markov E=    -398.3908600     t=   395159.3
Qu      99802 E=     -387.6512911125 steps=  926 RMS= 0.82603E-03 Markov E=    -398.3908600     t=   395162.6
Qu      99803 E=     -398.3908573682 steps=  449 RMS= 0.96619E-03 Markov E=    -398.3908600     t=   395163.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99804  did not converge
Qu      99804 E=   149473.1651721398 steps=  216 RMS=  8840.4     Markov E=    -398.3908574     t=   395165.2
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu      99805 E=     -380.3012357888 steps=  744 RMS= 0.97857E-03 Markov E=    -398.3908574     t=   395167.8
WARNING - Quench   99806  did not converge
Qu      99806 E=  1064244.1677368000 steps=10000 RMS=  4.1565     Markov E=    -398.3908574     t=   395210.3
Qu      99807 E=     -398.5321461942 steps=  851 RMS= 0.77756E-03 Markov E=    -398.3908574     t=   395213.3
Qu      99808 E=     -392.1537759688 steps=  715 RMS= 0.91718E-03 Markov E=    -398.5321462     t=   395215.7
Qu      99809 E=     2966.7732407128 steps= 1026 RMS= 0.90769E-03 Markov E=    -398.5321462     t=   395219.4
Qu      99810 E=     -380.7259621659 steps=  969 RMS= 0.95978E-03 Markov E=    -398.5321462     t=   395222.9
Qu      99811 E=     -390.6487748266 steps=  909 RMS= 0.68104E-03 Markov E=    -398.5321462     t=   395226.0
Qu      99812 E=     -398.3908614269 steps=  494 RMS= 0.83263E-03 Markov E=    -398.5321462     t=   395227.5
Qu      99813 E=     -383.4429989836 steps=  947 RMS= 0.54444E-03 Markov E=    -398.3908614     t=   395230.7
Qu      99814 E=     -393.8588312977 steps=  725 RMS= 0.90660E-03 Markov E=    -398.3908614     t=   395233.2
Qu      99815 E=     -389.4012302298 steps=  802 RMS= 0.54585E-03 Markov E=    -398.3908614     t=   395235.9
WARNING - Quench   99816  did not converge
Qu      99816 E=  1050186.5291590160 steps=10000 RMS= 0.31412     Markov E=    -398.3908614     t=   395279.7
Qu      99817 E=     -395.3680757673 steps=  918 RMS= 0.90905E-03 Markov E=    -398.3908614     t=   395282.9
Qu      99818 E=     -388.6595862213 steps=  505 RMS= 0.80020E-03 Markov E=    -395.3680758     t=   395284.4
Qu      99819 E=     -398.0589833188 steps=  582 RMS= 0.87744E-03 Markov E=    -395.3680758     t=   395286.2
WARNING - Quench   99820  did not converge
Qu      99820 E=   402648.3534961463 steps=10000 RMS= 0.39854     Markov E=    -398.0589833     t=   395330.0
Qu      99821 E=     -389.3734793229 steps=  656 RMS= 0.73675E-03 Markov E=    -398.0589833     t=   395332.2
Qu      99822 E=     -393.7153684331 steps=  648 RMS= 0.66265E-03 Markov E=    -398.0589833     t=   395334.4
Qu      99823 E=     -385.6040150543 steps=  780 RMS= 0.94654E-03 Markov E=    -398.0589833     t=   395337.0
Qu      99824 E=     -385.7511078542 steps=  766 RMS= 0.93354E-03 Markov E=    -398.0589833     t=   395339.6
Qu      99825 E=     -388.2119000342 steps=  608 RMS= 0.86594E-03 Markov E=    -398.0589833     t=   395341.5
Qu      99826 E=     2987.2666987609 steps=  846 RMS= 0.75029E-03 Markov E=    -398.0589833     t=   395344.4
Qu      99827 E=     -398.0503437075 steps=  488 RMS= 0.98270E-03 Markov E=    -398.0589833     t=   395345.8
Qu      99828 E=     -398.6279684085 steps=  599 RMS= 0.99740E-03 Markov E=    -398.0503437     t=   395347.8
Qu      99829 E=     3286.8913857105 steps=  680 RMS= 0.96122E-03 Markov E=    -398.6279684     t=   395350.0
Qu      99830 E=     -380.5132642743 steps=  587 RMS= 0.75128E-03 Markov E=    -398.6279684     t=   395351.9
Qu      99831 E=   147697.8833292937 steps= 4780 RMS= 0.97796E-03 Markov E=    -398.6279684     t=   395372.6
Qu      99832 E=     -398.6137956461 steps=  765 RMS= 0.77203E-03 Markov E=    -398.6279684     t=   395375.2
Qu      99833 E=     -387.6147593592 steps=  735 RMS= 0.73709E-03 Markov E=    -398.6137956     t=   395377.7
Qu      99834 E=     -388.4890985141 steps=  837 RMS= 0.80476E-03 Markov E=    -398.6137956     t=   395380.6
Qu      99835 E=     -398.6497853966 steps=  973 RMS= 0.57155E-03 Markov E=    -398.6137956     t=   395384.0
Qu      99836 E=     -398.9375322095 steps=  642 RMS= 0.65434E-03 Markov E=    -398.6497854     t=   395386.2
Qu      99837 E=     -376.9437470057 steps=  640 RMS= 0.86512E-03 Markov E=    -398.9375322     t=   395388.2
Qu      99838 E=     -390.2130694633 steps=  693 RMS= 0.71429E-03 Markov E=    -398.9375322     t=   395390.6
Qu      99839 E=     -381.7824809201 steps=  867 RMS= 0.74037E-03 Markov E=    -398.9375322     t=   395393.5
Qu      99840 E=     -398.9374467366 steps=  644 RMS= 0.96312E-03 Markov E=    -398.9375322     t=   395395.6
Qu      99841 E=     -398.9375402815 steps=  621 RMS= 0.99707E-03 Markov E=    -398.9374467     t=   395397.7
Qu      99842 E=     -376.3446750255 steps=  797 RMS= 0.62965E-03 Markov E=    -398.9375403     t=   395400.0
Qu      99843 E=     -398.8952747565 steps=  784 RMS= 0.95131E-03 Markov E=    -398.9375403     t=   395402.7
Qu      99844 E=     -398.9378025080 steps=  856 RMS= 0.85160E-03 Markov E=    -398.8952748     t=   395405.7
Qu      99845 E=     -396.1169175867 steps=  697 RMS= 0.92964E-03 Markov E=    -398.9378025     t=   395408.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99846  did not converge
Qu      99846 E=     -382.5473880613 steps=  996 RMS= 0.54414E-01 Markov E=    -398.9378025     t=   395411.5
Qu      99847 E=     -390.6228301157 steps=  896 RMS= 0.92077E-03 Markov E=    -398.9378025     t=   395414.7
Qu      99848 E=     -398.8799485484 steps=  583 RMS= 0.66478E-03 Markov E=    -398.9378025     t=   395416.5
Qu      99849 E=     -390.8825648793 steps=  689 RMS= 0.92806E-03 Markov E=    -398.8799485     t=   395418.8
Qu      99850 E=     -382.2666910346 steps=  609 RMS= 0.74902E-03 Markov E=    -398.8799485     t=   395420.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu      99851 E=     -398.9374819088 steps=  362 RMS= 0.95290E-03 Markov E=    -398.8799485     t=   395421.6
Qu      99852 E=     -398.9401553359 steps=  780 RMS= 0.99283E-03 Markov E=    -398.9374819     t=   395424.3
Qu      99853 E=     -389.0285503147 steps=  847 RMS= 0.97443E-03 Markov E=    -398.9401553     t=   395427.2
Qu      99854 E=     -381.0025444365 steps=  664 RMS= 0.90626E-03 Markov E=    -398.9401553     t=   395429.3
Qu      99855 E=     -398.9374750912 steps=  635 RMS= 0.72298E-03 Markov E=    -398.9401553     t=   395431.4
Qu      99856 E=     -396.5911822005 steps=  766 RMS= 0.91750E-03 Markov E=    -398.9374751     t=   395434.0
Qu      99857 E=     -387.5667826815 steps=  829 RMS= 0.85297E-03 Markov E=    -396.5911822     t=   395436.9
Qu      99858 E=     3290.8205772205 steps=  642 RMS= 0.99073E-03 Markov E=    -396.5911822     t=   395439.0
Qu      99859 E=   148769.5252509713 steps= 4225 RMS= 0.72989E-03 Markov E=    -396.5911822     t=   395456.9
Qu      99860 E=     -387.2317589431 steps=  678 RMS= 0.94362E-03 Markov E=    -396.5911822     t=   395459.1
Qu      99861 E=     -397.7436734970 steps=  569 RMS= 0.99377E-03 Markov E=    -396.5911822     t=   395460.8
WARNING - Quench   99862  did not converge
Qu      99862 E=  2008321.0382503680 steps=10000 RMS=  2.0734     Markov E=    -397.7436735     t=   395505.5
Qu      99863 E=     -397.9041537025 steps=  845 RMS= 0.96769E-03 Markov E=    -397.7436735     t=   395508.5
Qu      99864 E=     -395.8186219131 steps=  586 RMS= 0.77543E-03 Markov E=    -397.9041537     t=   395510.4
Qu      99865 E=     -396.6490648107 steps=  789 RMS= 0.75610E-03 Markov E=    -397.9041537     t=   395513.1
Qu      99866 E=     -396.6476289816 steps= 1045 RMS= 0.89742E-03 Markov E=    -396.6490648     t=   395516.9
Qu      99867 E=     -392.2628271734 steps=  825 RMS= 0.51832E-03 Markov E=    -396.6476290     t=   395519.6
Qu      99868 E=     -396.6793434673 steps=  745 RMS= 0.69061E-03 Markov E=    -396.6476290     t=   395522.1
Qu      99869 E=     1562.3986033364 steps= 1332 RMS= 0.89419E-03 Markov E=    -396.6793435     t=   395527.0
Qu      99870 E=     -397.9041902683 steps=  637 RMS= 0.94790E-03 Markov E=    -396.6793435     t=   395529.1
Qu      99871 E=     -398.3422029257 steps=  601 RMS= 0.90126E-03 Markov E=    -397.9041903     t=   395531.0
Qu      99872 E=     -381.4502029179 steps=  647 RMS= 0.99340E-03 Markov E=    -398.3422029     t=   395533.0
Qu      99873 E=     -391.1495852527 steps=  827 RMS= 0.65884E-03 Markov E=    -398.3422029     t=   395535.9
Qu      99874 E=     -397.9043548658 steps= 1070 RMS= 0.45102E-03 Markov E=    -398.3422029     t=   395539.9
WARNING - Quench   99875  did not converge
Qu      99875 E=   604872.2760694908 steps=10000 RMS= 0.12879     Markov E=    -397.9043549     t=   395585.0
Qu      99876 E=     -397.8923766106 steps=  775 RMS= 0.59135E-03 Markov E=    -397.9043549     t=   395587.6
Qu      99877 E=     -382.8764013535 steps=  701 RMS= 0.86794E-03 Markov E=    -397.8923766     t=   395589.9
Qu      99878 E=     -390.3103804839 steps=  560 RMS= 0.71962E-03 Markov E=    -397.8923766     t=   395591.6
Qu      99879 E=     -380.9995394722 steps= 1094 RMS= 0.93722E-03 Markov E=    -397.8923766     t=   395595.5
Qu      99880 E=     -390.4381023448 steps=  577 RMS= 0.94888E-03 Markov E=    -397.8923766     t=   395597.4
Qu      99881 E=     -397.9043194804 steps=  557 RMS= 0.95754E-03 Markov E=    -397.8923766     t=   395599.1
Qu      99882 E=     -393.6161013628 steps=  608 RMS= 0.61620E-03 Markov E=    -397.9043195     t=   395601.0
Qu      99883 E=     -372.7492112546 steps=  969 RMS= 0.39227E-03 Markov E=    -397.9043195     t=   395604.5
Qu      99884 E=     -399.8515089938 steps=  823 RMS= 0.76593E-03 Markov E=    -397.9043195     t=   395607.4
Qu      99885 E=     -399.5383367855 steps=  606 RMS= 0.93156E-03 Markov E=    -399.8515090     t=   395609.4
Qu      99886 E=     -399.8393433500 steps= 1313 RMS= 0.83725E-03 Markov E=    -399.5383368     t=   395614.2
Qu      99887 E=     -399.8392601284 steps=  854 RMS= 0.85264E-03 Markov E=    -399.8393433     t=   395617.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99888  did not converge
Qu      99888 E=     -399.8402186882 steps=  987 RMS= 0.71017E-02 Markov E=    -399.8392601     t=   395620.9
Qu      99889 E=     -384.4480979687 steps=  699 RMS= 0.94618E-03 Markov E=    -399.8402187     t=   395623.3
Qu      99890 E=     -395.4002848465 steps= 1064 RMS= 0.70806E-03 Markov E=    -399.8402187     t=   395627.1
Qu      99891 E=     -391.5682089806 steps=  853 RMS= 0.89014E-03 Markov E=    -399.8402187     t=   395630.2
Qu      99892 E=     -399.3238337402 steps=  833 RMS= 0.63435E-03 Markov E=    -399.8402187     t=   395633.1
Qu      99893 E=     -399.9325654730 steps=  754 RMS= 0.96890E-03 Markov E=    -399.3238337     t=   395635.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99894  did not converge
Qu      99894 E=   602993.6537979529 steps= 9705 RMS= 0.45503E-02 Markov E=    -399.9325655     t=   395678.6
Qu      99895 E=     -399.9326252368 steps=  383 RMS= 0.87131E-03 Markov E=    -399.9325655     t=   395679.6
Qu      99896 E=     -399.9326320554 steps=  408 RMS= 0.92909E-03 Markov E=    -399.9326252     t=   395680.7
Qu      99897 E=     -399.0218649044 steps=  812 RMS= 0.81182E-03 Markov E=    -399.9326321     t=   395683.6
Qu      99898 E=     -399.3310769729 steps=  776 RMS= 0.97385E-03 Markov E=    -399.0218649     t=   395686.2
Qu      99899 E=     -392.0408758331 steps=  879 RMS= 0.86177E-03 Markov E=    -399.3310770     t=   395689.3
Qu      99900 E=     -399.3239331673 steps=  892 RMS= 0.78715E-03 Markov E=    -399.3310770     t=   395692.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu      99901 E=     -399.3255827359 steps=  484 RMS= 0.89020E-03 Markov E=    -399.3239332     t=   395694.0
Qu      99902 E=     -399.3238248862 steps=  624 RMS= 0.92604E-03 Markov E=    -399.3255827     t=   395696.0
Qu      99903 E=     -396.0776990641 steps=  899 RMS= 0.60364E-03 Markov E=    -399.3238249     t=   395699.1
Qu      99904 E=     -396.1849802148 steps=  525 RMS= 0.88710E-03 Markov E=    -396.0776991     t=   395700.7
Qu      99905 E=     -371.0131328524 steps=  950 RMS= 0.80613E-03 Markov E=    -396.1849802     t=   395704.2
Qu      99906 E=     -396.1849866353 steps=  441 RMS= 0.83230E-03 Markov E=    -396.1849802     t=   395705.4
Qu      99907 E=     -389.5475517067 steps=  752 RMS= 0.98072E-03 Markov E=    -396.1849866     t=   395707.9
Qu      99908 E=     -386.4938856653 steps=  755 RMS= 0.98391E-03 Markov E=    -396.1849866     t=   395710.4
Qu      99909 E=     -396.7775324209 steps=  498 RMS= 0.95292E-03 Markov E=    -396.1849866     t=   395711.9
Qu      99910 E=     -386.0665132202 steps=  418 RMS= 0.90552E-03 Markov E=    -396.7775324     t=   395713.1
Qu      99911 E=     -396.0586397009 steps=  817 RMS= 0.96428E-03 Markov E=    -396.7775324     t=   395715.9
Qu      99912 E=     -396.1849804663 steps=  469 RMS= 0.98156E-03 Markov E=    -396.0586397     t=   395717.3
Qu      99913 E=     -372.9049429516 steps=  896 RMS= 0.91554E-03 Markov E=    -396.1849805     t=   395720.3
Qu      99914 E=     -396.1850018897 steps=  898 RMS= 0.85456E-03 Markov E=    -396.1849805     t=   395723.5
Qu      99915 E=   145858.9197428255 steps= 6527 RMS= 0.43298E-03 Markov E=    -396.1850019     t=   395751.0
Qu      99916 E=     -396.1849944926 steps=  516 RMS= 0.98999E-03 Markov E=    -396.1850019     t=   395752.5
Qu      99917 E=     -390.7057939409 steps=  672 RMS= 0.82597E-03 Markov E=    -396.1849945     t=   395754.8
Qu      99918 E=     -393.3074288513 steps=  856 RMS= 0.97996E-03 Markov E=    -396.1849945     t=   395757.7
Qu      99919 E=     -389.1972472603 steps=  919 RMS= 0.63659E-03 Markov E=    -393.3074289     t=   395760.9
Qu      99920 E=     -392.9415516026 steps= 1037 RMS= 0.83268E-03 Markov E=    -393.3074289     t=   395764.7
Qu      99921 E=     -389.9199695066 steps=  827 RMS= 0.90212E-03 Markov E=    -392.9415516     t=   395767.5
Qu      99922 E=     -391.5376836101 steps=  488 RMS= 0.85487E-03 Markov E=    -392.9415516     t=   395769.0
Qu      99923 E=     -392.6269637860 steps= 1243 RMS= 0.65367E-03 Markov E=    -391.5376836     t=   395773.6
Qu      99924 E=     -394.0680249147 steps=  819 RMS= 0.76482E-03 Markov E=    -392.6269638     t=   395776.5
Qu      99925 E=     -394.2318578779 steps=  490 RMS= 0.94201E-03 Markov E=    -394.0680249     t=   395777.9
Qu      99926 E=     -389.0547506473 steps=  646 RMS= 0.92347E-03 Markov E=    -394.2318579     t=   395779.9
Qu      99927 E=     6934.6066611969 steps=  962 RMS= 0.59346E-03 Markov E=    -394.2318579     t=   395783.4
Qu      99928 E=     -387.0207340767 steps=  631 RMS= 0.98150E-03 Markov E=    -394.2318579     t=   395785.3
Qu      99929 E=     -384.7088049288 steps=  736 RMS= 0.75155E-03 Markov E=    -394.2318579     t=   395787.8
Qu      99930 E=     -390.3503089773 steps=  604 RMS= 0.83751E-03 Markov E=    -394.2318579     t=   395789.7
Qu      99931 E=     -390.1636094686 steps=  538 RMS= 0.93597E-03 Markov E=    -390.3503090     t=   395791.4
WARNING - Quench   99932  did not converge
Qu      99932 E=   974523.5792543096 steps=10000 RMS= 0.48499     Markov E=    -390.1636095     t=   395836.8
Qu      99933 E=     -384.9541072495 steps=  648 RMS= 0.93230E-03 Markov E=    -390.1636095     t=   395838.9
Qu      99934 E=     -388.9070516984 steps=  580 RMS= 0.95483E-03 Markov E=    -390.1636095     t=   395840.8
Qu      99935 E=     -385.3262810267 steps=  730 RMS= 0.84334E-03 Markov E=    -388.9070517     t=   395843.5
Qu      99936 E=     -388.7604000095 steps=  601 RMS= 0.92884E-03 Markov E=    -388.9070517     t=   395845.8
Qu      99937 E=     3327.3149793172 steps=  767 RMS= 0.97873E-03 Markov E=    -388.7604000     t=   395849.0
Qu      99938 E=     -387.1162890830 steps=  551 RMS= 0.68746E-03 Markov E=    -388.7604000     t=   395851.0
Qu      99939 E=     -378.0160330252 steps=  762 RMS= 0.87835E-03 Markov E=    -388.7604000     t=   395854.2
Qu      99940 E=     -386.3480381033 steps=  665 RMS= 0.98664E-03 Markov E=    -388.7604000     t=   395856.8
Qu      99941 E=     -391.9709996898 steps=  824 RMS= 0.60998E-03 Markov E=    -388.7604000     t=   395860.3
Qu      99942 E=     -383.5672158211 steps=  677 RMS= 0.86366E-03 Markov E=    -391.9709997     t=   395862.9
Qu      99943 E=     -387.9820464949 steps=  927 RMS= 0.84803E-03 Markov E=    -391.9709997     t=   395866.7
Qu      99944 E=     -391.9711191915 steps=  732 RMS= 0.99181E-03 Markov E=    -391.9709997     t=   395869.3
Qu      99945 E=     -383.1998493803 steps=  559 RMS= 0.92103E-03 Markov E=    -391.9711192     t=   395871.0
Qu      99946 E=   148728.6480804683 steps= 4530 RMS= 0.63122E-03 Markov E=    -391.9711192     t=   395890.7
Qu      99947 E=     -387.6701262162 steps=  701 RMS= 0.88605E-03 Markov E=    -391.9711192     t=   395892.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99948  did not converge
Qu      99948 E=     -387.9856650941 steps=  995 RMS= 0.14158E-01 Markov E=    -391.9711192     t=   395896.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99949  did not converge
Qu      99949 E=     -392.8634741274 steps=  990 RMS= 0.42760E-01 Markov E=    -391.9711192     t=   395900.1
Qu      99950 E=     -392.9952273114 steps=  805 RMS= 0.83702E-03 Markov E=    -392.8634741     t=   395902.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu      99951 E=     3315.9562957125 steps= 1261 RMS= 0.98563E-03 Markov E=    -392.9952273     t=   395907.4
Qu      99952 E=     -395.1630297498 steps=  722 RMS= 0.89338E-03 Markov E=    -392.9952273     t=   395909.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench   99953  did not converge
Qu      99953 E=   429598.6648266418 steps= 8766 RMS= 0.37718E-02 Markov E=    -395.1630297     t=   395947.8
Qu      99954 E=     -395.1648826513 steps=  708 RMS= 0.99552E-03 Markov E=    -395.1630297     t=   395950.0
Qu      99955 E=     -387.3150680190 steps=  748 RMS= 0.80683E-03 Markov E=    -395.1648827     t=   395952.5
Qu      99956 E=     -386.4126603399 steps=  750 RMS= 0.90981E-03 Markov E=    -395.1648827     t=   395955.0
Qu      99957 E=     -391.1440887009 steps=  639 RMS= 0.90114E-03 Markov E=    -395.1648827     t=   395957.0
Qu      99958 E=     -395.3335379568 steps=  871 RMS= 0.91571E-03 Markov E=    -391.1440887     t=   395960.1
Qu      99959 E=     -390.6802066426 steps=  915 RMS= 0.77834E-03 Markov E=    -395.3335380     t=   395963.3
Qu      99960 E=     -394.2549875186 steps=  434 RMS= 0.73092E-03 Markov E=    -395.3335380     t=   395964.5
Qu      99961 E=     -398.6892321758 steps=  635 RMS= 0.94378E-03 Markov E=    -395.3335380     t=   395966.6
Qu      99962 E=     -390.6150317489 steps=  628 RMS= 0.98840E-03 Markov E=    -398.6892322     t=   395968.6
Qu      99963 E=     -393.4489566673 steps=  647 RMS= 0.69688E-03 Markov E=    -398.6892322     t=   395970.7
Qu      99964 E=     -390.4002300559 steps=  707 RMS= 0.97499E-03 Markov E=    -398.6892322     t=   395973.1
Qu      99965 E=     -400.2162943989 steps=  511 RMS= 0.75093E-03 Markov E=    -398.6892322     t=   395974.5
Qu      99966 E=     -395.6448037498 steps=  724 RMS= 0.99050E-03 Markov E=    -400.2162944     t=   395976.9
Qu      99967 E=     -395.6426632541 steps=  674 RMS= 0.88574E-03 Markov E=    -400.2162944     t=   395979.1
Qu      99968 E=     -400.2163144058 steps=  523 RMS= 0.98020E-03 Markov E=    -400.2162944     t=   395980.6
Qu      99969 E=     -400.2163438218 steps=  456 RMS= 0.97787E-03 Markov E=    -400.2163144     t=   395981.8
Qu      99970 E=     -389.7163115331 steps=  696 RMS= 0.92954E-03 Markov E=    -400.2163438     t=   395984.1
Qu      99971 E=     -396.8781245443 steps=  673 RMS= 0.83402E-03 Markov E=    -400.2163438     t=   395986.3
Qu      99972 E=     -396.1782733985 steps=  817 RMS= 0.84689E-03 Markov E=    -400.2163438     t=   395989.1
Qu      99973 E=     -398.6893126682 steps=  677 RMS= 0.99687E-03 Markov E=    -400.2163438     t=   395991.3
Qu      99974 E=     -388.2596822064 steps=  752 RMS= 0.66117E-03 Markov E=    -400.2163438     t=   395993.7
Qu      99975 E=     -398.5252155305 steps=  777 RMS= 0.89375E-03 Markov E=    -400.2163438     t=   395996.3
Qu      99976 E=     -387.7920404829 steps=  869 RMS= 0.92525E-03 Markov E=    -400.2163438     t=   395999.4
Qu      99977 E=     -391.3196228362 steps=  846 RMS= 0.75540E-03 Markov E=    -400.2163438     t=   396002.3
Qu      99978 E=     -400.8203086745 steps=  854 RMS= 0.61086E-03 Markov E=    -400.2163438     t=   396005.3
Qu      99979 E=     -394.6127805454 steps=  517 RMS= 0.95905E-03 Markov E=    -400.8203087     t=   396006.8
Qu      99980 E=     -396.6018170990 steps=  561 RMS= 0.93679E-03 Markov E=    -400.8203087     t=   396008.5
Qu      99981 E=     -385.7559255617 steps=  653 RMS= 0.89572E-03 Markov E=    -400.8203087     t=   396010.6
Qu      99982 E=     -386.1008771460 steps=  719 RMS= 0.92729E-03 Markov E=    -400.8203087     t=   396013.1
Qu      99983 E=     5308.9196792634 steps=  756 RMS= 0.99431E-03 Markov E=    -400.8203087     t=   396015.7
Qu      99984 E=     -391.2373689882 steps=  493 RMS= 0.81195E-03 Markov E=    -400.8203087     t=   396017.0
Qu      99985 E=     -394.8144983990 steps=  498 RMS= 0.97533E-03 Markov E=    -400.8203087     t=   396018.5
Qu      99986 E=     -389.2384721250 steps=  666 RMS= 0.92893E-03 Markov E=    -400.8203087     t=   396020.7
Qu      99987 E=     -400.8206381846 steps=  479 RMS= 0.65877E-03 Markov E=    -400.8203087     t=   396022.2
Qu      99988 E=     -390.3534013334 steps=  581 RMS= 0.96429E-03 Markov E=    -400.8206382     t=   396023.9
Qu      99989 E=     -400.8199560357 steps=  509 RMS= 0.92187E-03 Markov E=    -400.8206382     t=   396025.4
Qu      99990 E=     -383.3049355778 steps=  882 RMS= 0.88326E-03 Markov E=    -400.8199560     t=   396028.2
Qu      99991 E=     -393.8760388868 steps=  701 RMS= 0.71324E-03 Markov E=    -400.8199560     t=   396030.5
Qu      99992 E=     -392.0486653991 steps=  826 RMS= 0.86641E-03 Markov E=    -400.8199560     t=   396033.3
Qu      99993 E=     -390.0653891767 steps=  976 RMS= 0.98141E-03 Markov E=    -400.8199560     t=   396036.8
Qu      99994 E=     -388.2235896263 steps= 1107 RMS= 0.84524E-03 Markov E=    -400.8199560     t=   396040.6
Qu      99995 E=     -387.3364082462 steps=  734 RMS= 0.69660E-03 Markov E=    -400.8199560     t=   396043.1
Qu      99996 E=     -400.8201066689 steps=  552 RMS= 0.95242E-03 Markov E=    -400.8199560     t=   396044.7
Qu      99997 E=     -396.2491180639 steps=  968 RMS= 0.90673E-03 Markov E=    -400.8201067     t=   396048.2
Qu      99998 E=     -400.8202974382 steps=  638 RMS= 0.99430E-03 Markov E=    -400.8201067     t=   396050.2
Qu      99999 E=     -392.3849838351 steps=  750 RMS= 0.82858E-03 Markov E=    -400.8202974     t=   396052.7
Qu     100000 E=     -384.1711293417 steps=  864 RMS= 0.76772E-03 Markov E=    -400.8202974     t=   396056.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     100001 E=     -393.5264194285 steps=  817 RMS= 0.87879E-03 Markov E=    -400.8202974     t=   396059.8
Qu     100002 E=     -385.2998299019 steps=  792 RMS= 0.78572E-03 Markov E=    -400.8202974     t=   396063.0
Qu     100003 E=     -382.8448649254 steps=  493 RMS= 0.83162E-03 Markov E=    -400.8202974     t=   396064.7
Qu     100004 E=     -385.7206647714 steps=  827 RMS= 0.74901E-03 Markov E=    -400.8202974     t=   396068.1
Qu     100005 E=     -370.9966334028 steps=  811 RMS= 0.97539E-03 Markov E=    -400.8202974     t=   396071.3
WARNING - Quench  100006  did not converge
Qu     100006 E=  2404320.8898354910 steps=10000 RMS= 0.33967     Markov E=    -400.8202974     t=   396117.7
Qu     100007 E=     -396.3067547297 steps=  627 RMS= 0.92383E-03 Markov E=    -400.8202974     t=   396119.7
Qu     100008 E=     -398.2691754567 steps=  988 RMS= 0.92106E-03 Markov E=    -400.8202974     t=   396123.3
Qu     100009 E=     -396.3067694264 steps=  704 RMS= 0.65628E-03 Markov E=    -400.8202974     t=   396125.6
Qu     100010 E=     -390.1461596540 steps=  845 RMS= 0.62090E-03 Markov E=    -400.8202974     t=   396128.5
Qu     100011 E=     -386.7832431425 steps=  773 RMS= 0.71641E-03 Markov E=    -400.8202974     t=   396131.1
Qu     100012 E=     -400.8210238135 steps=  602 RMS= 0.96691E-03 Markov E=    -400.8202974     t=   396133.0
Qu     100013 E=     -383.4711389420 steps=  718 RMS= 0.84427E-03 Markov E=    -400.8210238     t=   396135.4
Qu     100014 E=     -400.8213131307 steps=  754 RMS= 0.82433E-03 Markov E=    -400.8210238     t=   396137.9
Qu     100015 E=     -385.8859056588 steps=  677 RMS= 0.85783E-03 Markov E=    -400.8213131     t=   396140.1
Qu     100016 E=     -389.0857916229 steps=  920 RMS= 0.72356E-03 Markov E=    -400.8213131     t=   396143.3
Qu     100017 E=     -401.4904825308 steps=  739 RMS= 0.91603E-03 Markov E=    -400.8213131     t=   396145.7
Qu     100018 E=     -401.4904382856 steps=  474 RMS= 0.89054E-03 Markov E=    -401.4904825     t=   396147.0
Qu     100019 E=   145936.7388863029 steps= 4786 RMS= 0.76024E-03 Markov E=    -401.4904383     t=   396167.0
Qu     100020 E=     -393.9811884209 steps=  726 RMS= 0.94284E-03 Markov E=    -401.4904383     t=   396169.4
Qu     100021 E=     -396.8235362658 steps=  740 RMS= 0.66460E-03 Markov E=    -401.4904383     t=   396171.8
Qu     100022 E=     -401.4905196264 steps=  687 RMS= 0.91158E-03 Markov E=    -401.4904383     t=   396174.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100023  did not converge
Qu     100023 E=     -384.2540165735 steps=  991 RMS= 0.62257     Markov E=    -401.4905196     t=   396177.8
Qu     100024 E=     -400.3643249546 steps=  695 RMS= 0.81950E-03 Markov E=    -401.4905196     t=   396180.1
Qu     100025 E=     -387.7428037842 steps=  549 RMS= 0.91476E-03 Markov E=    -400.3643250     t=   396181.8
WARNING - Quench  100026  did not converge
Qu     100026 E=   973890.1703087224 steps=10000 RMS=  2.5283     Markov E=    -400.3643250     t=   396227.0
Qu     100027 E=     -377.6966836585 steps=  843 RMS= 0.95384E-03 Markov E=    -400.3643250     t=   396229.9
Qu     100028 E=     -395.1152362567 steps=  353 RMS= 0.90977E-03 Markov E=    -400.3643250     t=   396230.8
Qu     100029 E=     -388.4356788890 steps=  477 RMS= 0.79287E-03 Markov E=    -400.3643250     t=   396232.2
Qu     100030 E=     -384.4169181858 steps=  619 RMS= 0.76066E-03 Markov E=    -400.3643250     t=   396234.2
Qu     100031 E=     -388.2690742909 steps=  872 RMS= 0.79281E-03 Markov E=    -400.3643250     t=   396237.1
Qu     100032 E=     -390.8127151442 steps=  629 RMS= 0.73751E-03 Markov E=    -400.3643250     t=   396239.1
Qu     100033 E=     -390.4024764225 steps=  841 RMS= 0.87252E-03 Markov E=    -400.3643250     t=   396242.0
Qu     100034 E=     -385.8807177088 steps=  686 RMS= 0.98911E-03 Markov E=    -400.3643250     t=   396244.2
Qu     100035 E=     -395.9636840747 steps=  647 RMS= 0.98534E-03 Markov E=    -400.3643250     t=   396246.4
Qu     100036 E=     -388.4326947379 steps=  804 RMS= 0.88149E-03 Markov E=    -400.3643250     t=   396249.1
Qu     100037 E=     -392.2555179856 steps=  958 RMS= 0.82758E-03 Markov E=    -400.3643250     t=   396252.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100038  did not converge
Qu     100038 E=     -394.4334467061 steps=  983 RMS= 0.22331E-02 Markov E=    -400.3643250     t=   396256.2
Qu     100039 E=     -397.4039169275 steps=  844 RMS= 0.94340E-03 Markov E=    -400.3643250     t=   396259.2
Qu     100040 E=     -397.4039083064 steps=  726 RMS= 0.72576E-03 Markov E=    -400.3643250     t=   396261.6
Qu     100041 E=     -396.9924748699 steps=  831 RMS= 0.77600E-03 Markov E=    -400.3643250     t=   396264.5
Qu     100042 E=     -387.4321395754 steps=  853 RMS= 0.76098E-03 Markov E=    -400.3643250     t=   396267.3
Qu     100043 E=     -397.4038888313 steps=  721 RMS= 0.74552E-03 Markov E=    -400.3643250     t=   396269.7
Qu     100044 E=     -398.9666454199 steps=  804 RMS= 0.82518E-03 Markov E=    -400.3643250     t=   396272.5
Qu     100045 E=     -398.1274717223 steps=  454 RMS= 0.96690E-03 Markov E=    -400.3643250     t=   396273.8
Qu     100046 E=     -396.7139039304 steps=  441 RMS= 0.93266E-03 Markov E=    -400.3643250     t=   396275.1
Qu     100047 E=     -401.4908111380 steps=  651 RMS= 0.87848E-03 Markov E=    -400.3643250     t=   396277.1
Qu     100048 E=     -394.7141300843 steps=  698 RMS= 0.70935E-03 Markov E=    -401.4908111     t=   396279.4
Qu     100049 E=     -393.9712322573 steps=  733 RMS= 0.88277E-03 Markov E=    -401.4908111     t=   396281.9
Qu     100050 E=     -401.0097311840 steps=  847 RMS= 0.96948E-03 Markov E=    -401.4908111     t=   396284.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     100051 E=     -383.2724205343 steps= 1015 RMS= 0.67751E-03 Markov E=    -401.0097312     t=   396288.0
Qu     100052 E=     -390.6885120643 steps=  693 RMS= 0.84258E-03 Markov E=    -401.0097312     t=   396290.2
Qu     100053 E=     -399.0372686699 steps=  732 RMS= 0.70646E-03 Markov E=    -401.0097312     t=   396292.7
Qu     100054 E=     6815.9657744179 steps= 1178 RMS= 0.95105E-03 Markov E=    -401.0097312     t=   396297.2
Qu     100055 E=     -392.5502357970 steps=  890 RMS= 0.64252E-03 Markov E=    -401.0097312     t=   396300.2
Qu     100056 E=     -391.7516791995 steps=  562 RMS= 0.93341E-03 Markov E=    -401.0097312     t=   396302.0
Qu     100057 E=     -401.4905087513 steps=  509 RMS= 0.92714E-03 Markov E=    -401.0097312     t=   396303.5
Qu     100058 E=     -401.4905232157 steps=  488 RMS= 0.65736E-03 Markov E=    -401.4905088     t=   396304.9
Qu     100059 E=     -401.4905127453 steps=  512 RMS= 0.85890E-03 Markov E=    -401.4905232     t=   396306.3
Qu     100060 E=     -401.4905187445 steps=  599 RMS= 0.82010E-03 Markov E=    -401.4905127     t=   396308.2
Qu     100061 E=     -372.3460905985 steps=  974 RMS= 0.84125E-03 Markov E=    -401.4905187     t=   396311.8
Qu     100062 E=     -398.9666567872 steps=  508 RMS= 0.79712E-03 Markov E=    -401.4905187     t=   396313.3
Qu     100063 E=     -398.0053737621 steps=  666 RMS= 0.97548E-03 Markov E=    -401.4905187     t=   396315.4
Qu     100064 E=     -394.7140839168 steps=  461 RMS= 0.91193E-03 Markov E=    -401.4905187     t=   396316.7
Qu     100065 E=     -394.0228343976 steps=  837 RMS= 0.96589E-03 Markov E=    -401.4905187     t=   396319.7
Qu     100066 E=     -384.8331806077 steps=  853 RMS= 0.86949E-03 Markov E=    -401.4905187     t=   396322.6
Qu     100067 E=     -401.5761556590 steps=  787 RMS= 0.60870E-03 Markov E=    -401.4905187     t=   396325.2
Qu     100068 E=     -392.6192712020 steps=  871 RMS= 0.88628E-03 Markov E=    -401.5761557     t=   396328.2
Qu     100069 E=     3283.7120596851 steps=  663 RMS= 0.80438E-03 Markov E=    -401.5761557     t=   396330.5
Qu     100070 E=     -391.0172738088 steps=  739 RMS= 0.94298E-03 Markov E=    -401.5761557     t=   396332.9
Qu     100071 E=     -390.3249143538 steps=  739 RMS= 0.98641E-03 Markov E=    -401.5761557     t=   396335.3
Qu     100072 E=     -401.4905099413 steps=  526 RMS= 0.72638E-03 Markov E=    -401.5761557     t=   396336.8
Qu     100073 E=     -391.5815756857 steps=  594 RMS= 0.98140E-03 Markov E=    -401.4905099     t=   396338.8
Qu     100074 E=     -401.4905123141 steps=  489 RMS= 0.98011E-03 Markov E=    -401.4905099     t=   396340.1
Qu     100075 E=     -385.6353520333 steps=  714 RMS= 0.98724E-03 Markov E=    -401.4905123     t=   396342.5
Qu     100076 E=     -397.8854961401 steps=  812 RMS= 0.55694E-03 Markov E=    -401.4905123     t=   396345.3
Qu     100077 E=     -401.4903849324 steps=  567 RMS= 0.96190E-03 Markov E=    -401.4905123     t=   396347.0
Qu     100078 E=     -393.1852258681 steps=  854 RMS= 0.54351E-03 Markov E=    -401.4903849     t=   396350.0
Qu     100079 E=     -392.0755354257 steps=  777 RMS= 0.82751E-03 Markov E=    -401.4903849     t=   396352.6
Qu     100080 E=     -384.4958152316 steps=  834 RMS= 0.98764E-03 Markov E=    -401.4903849     t=   396355.5
Qu     100081 E=     -396.0180423424 steps=  624 RMS= 0.88963E-03 Markov E=    -401.4903849     t=   396357.5
Qu     100082 E=     -401.5246327919 steps=  828 RMS= 0.65687E-03 Markov E=    -401.4903849     t=   396360.3
Qu     100083 E=     -381.5918397378 steps=  889 RMS= 0.94485E-03 Markov E=    -401.5246328     t=   396363.2
Qu     100084 E=     -396.8278938010 steps=  723 RMS= 0.91033E-03 Markov E=    -401.5246328     t=   396365.6
Qu     100085 E=     -396.9795175019 steps=  605 RMS= 0.80680E-03 Markov E=    -401.5246328     t=   396367.5
Qu     100086 E=     -391.0454365215 steps=  692 RMS= 0.73984E-03 Markov E=    -401.5246328     t=   396369.7
Qu     100087 E=     2936.5687815165 steps=  726 RMS= 0.92760E-03 Markov E=    -401.5246328     t=   396372.2
Qu     100088 E=     -392.8659189684 steps=  511 RMS= 0.77129E-03 Markov E=    -401.5246328     t=   396373.7
Qu     100089 E=     -401.4861635981 steps=  727 RMS= 0.86586E-03 Markov E=    -401.5246328     t=   396376.1
Qu     100090 E=     -392.2979965987 steps=  664 RMS= 0.92952E-03 Markov E=    -401.4861636     t=   396378.3
Qu     100091 E=     -401.4904726894 steps=  677 RMS= 0.89716E-03 Markov E=    -401.4861636     t=   396380.4
Qu     100092 E=     -392.5336279733 steps=  913 RMS= 0.65125E-03 Markov E=    -401.4904727     t=   396383.4
Qu     100093 E=     -400.5922481445 steps=  779 RMS= 0.91726E-03 Markov E=    -401.4904727     t=   396386.0
Qu     100094 E=     -389.1882055078 steps=  697 RMS= 0.85297E-03 Markov E=    -401.4904727     t=   396388.3
Qu     100095 E=     -385.4179023605 steps= 1028 RMS= 0.72641E-03 Markov E=    -401.4904727     t=   396392.0
Qu     100096 E=     -396.5196292119 steps=  808 RMS= 0.72814E-03 Markov E=    -401.4904727     t=   396394.7
Qu     100097 E=     -401.4905002527 steps=  547 RMS= 0.94454E-03 Markov E=    -401.4904727     t=   396396.3
Qu     100098 E=     -386.4545205409 steps=  691 RMS= 0.95787E-03 Markov E=    -401.4905003     t=   396398.6
Qu     100099 E=     -401.4904864113 steps=  653 RMS= 0.92392E-03 Markov E=    -401.4905003     t=   396400.7
Qu     100100 E=     -401.4905176990 steps=  501 RMS= 0.68438E-03 Markov E=    -401.4904864     t=   396402.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     100101 E=     -400.7532024470 steps=  708 RMS= 0.89583E-03 Markov E=    -401.4905177     t=   396404.5
Qu     100102 E=     -396.2151985894 steps=  501 RMS= 0.68432E-03 Markov E=    -400.7532024     t=   396406.0
Qu     100103 E=     -393.9713916987 steps=  868 RMS= 0.62594E-03 Markov E=    -400.7532024     t=   396408.9
Qu     100104 E=     -400.7098361961 steps=  903 RMS= 0.52100E-03 Markov E=    -400.7532024     t=   396412.1
Qu     100105 E=     -382.7675679321 steps=  793 RMS= 0.80289E-03 Markov E=    -400.7098362     t=   396414.7
Qu     100106 E=     -375.4044320238 steps=  859 RMS= 0.83960E-03 Markov E=    -400.7098362     t=   396417.7
Qu     100107 E=     -393.1362504458 steps=  514 RMS= 0.94188E-03 Markov E=    -400.7098362     t=   396419.2
Qu     100108 E=     -374.0365205918 steps=  697 RMS= 0.87470E-03 Markov E=    -400.7098362     t=   396421.5
Qu     100109 E=     -400.7153619490 steps=  663 RMS= 0.96015E-03 Markov E=    -400.7098362     t=   396423.6
Qu     100110 E=     -391.1396227812 steps=  813 RMS= 0.65730E-03 Markov E=    -400.7153619     t=   396426.5
Qu     100111 E=     -400.7153432258 steps=  514 RMS= 0.65176E-03 Markov E=    -400.7153619     t=   396428.0
Qu     100112 E=     -392.4895316200 steps=  684 RMS= 0.72020E-03 Markov E=    -400.7153432     t=   396430.2
Qu     100113 E=     -382.7729322170 steps=  676 RMS= 0.96175E-03 Markov E=    -400.7153432     t=   396432.4
Qu     100114 E=     -400.7153489525 steps=  644 RMS= 0.86582E-03 Markov E=    -400.7153432     t=   396434.4
Qu     100115 E=     -393.9414992747 steps=  493 RMS= 0.91985E-03 Markov E=    -400.7153490     t=   396435.8
Qu     100116 E=     -400.6344448612 steps=  723 RMS= 0.82734E-03 Markov E=    -400.7153490     t=   396438.2
Qu     100117 E=     -391.9647930921 steps=  740 RMS= 0.91575E-03 Markov E=    -400.6344449     t=   396440.7
Qu     100118 E=     3277.8240892297 steps=  850 RMS= 0.71220E-03 Markov E=    -400.6344449     t=   396443.6
Qu     100119 E=     -383.9847471360 steps=  967 RMS= 0.83286E-03 Markov E=    -400.6344449     t=   396446.8
Qu     100120 E=     -400.7156669096 steps=  562 RMS= 0.95910E-03 Markov E=    -400.6344449     t=   396448.4
Qu     100121 E=     -395.3835371043 steps=  790 RMS= 0.67935E-03 Markov E=    -400.7156669     t=   396451.2
Qu     100122 E=     -386.3758711392 steps=  879 RMS= 0.93068E-03 Markov E=    -400.7156669     t=   396454.3
Qu     100123 E=     -399.2905761028 steps=  636 RMS= 0.96691E-03 Markov E=    -400.7156669     t=   396456.3
WARNING - Quench  100124  did not converge
Qu     100124 E=  2404323.0731858990 steps=10000 RMS=  14.678     Markov E=    -400.7156669     t=   396498.9
Qu     100125 E=     -400.7153316295 steps=  526 RMS= 0.81136E-03 Markov E=    -400.7156669     t=   396500.5
Qu     100126 E=     2120.9297551799 steps=  781 RMS= 0.86929E-03 Markov E=    -400.7153316     t=   396503.1
Qu     100127 E=     -400.7152260434 steps=  530 RMS= 0.97399E-03 Markov E=    -400.7153316     t=   396504.7
Qu     100128 E=     -373.4730181336 steps=  941 RMS= 0.63498E-03 Markov E=    -400.7152260     t=   396508.1
Qu     100129 E=     -381.7060391351 steps=  638 RMS= 0.75097E-03 Markov E=    -400.7152260     t=   396510.2
Qu     100130 E=     -400.7153289438 steps=  540 RMS= 0.95184E-03 Markov E=    -400.7152260     t=   396511.8
Qu     100131 E=     -396.2150886157 steps=  624 RMS= 0.89642E-03 Markov E=    -400.7153289     t=   396513.7
Qu     100132 E=     -400.7152933081 steps=  637 RMS= 0.98672E-03 Markov E=    -400.7153289     t=   396515.8
Qu     100133 E=     -393.0214413327 steps= 1359 RMS= 0.99265E-03 Markov E=    -400.7152933     t=   396521.0
Qu     100134 E=     -392.1022182426 steps=  866 RMS= 0.60259E-03 Markov E=    -400.7152933     t=   396524.0
Qu     100135 E=     -390.4244651457 steps=  733 RMS= 0.79399E-03 Markov E=    -400.7152933     t=   396526.5
Qu     100136 E=     -390.2432198453 steps=  732 RMS= 0.69013E-03 Markov E=    -400.7152933     t=   396528.8
Qu     100137 E=     -390.5894697079 steps=  650 RMS= 0.94367E-03 Markov E=    -400.7152933     t=   396530.9
Qu     100138 E=     -396.3651633011 steps=  688 RMS= 0.92715E-03 Markov E=    -400.7152933     t=   396533.2
Qu     100139 E=     -397.2882282736 steps=  729 RMS= 0.72207E-03 Markov E=    -396.3651633     t=   396535.6
Qu     100140 E=     -394.9122444122 steps=  608 RMS= 0.83139E-03 Markov E=    -397.2882283     t=   396537.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100141  did not converge
Qu     100141 E=   560924.5088696969 steps= 9311 RMS= 0.12211E-01 Markov E=    -394.9122444     t=   396579.1
Qu     100142 E=     -387.2823924311 steps=  791 RMS= 0.94768E-03 Markov E=    -394.9122444     t=   396581.7
Qu     100143 E=     -385.8074116596 steps=  961 RMS= 0.86332E-03 Markov E=    -394.9122444     t=   396585.1
Qu     100144 E=     -391.4398561400 steps=  754 RMS= 0.82793E-03 Markov E=    -394.9122444     t=   396587.7
Qu     100145 E=     -393.8454062101 steps=  638 RMS= 0.83280E-03 Markov E=    -394.9122444     t=   396589.7
Qu     100146 E=     -388.6721048071 steps=  527 RMS= 0.88111E-03 Markov E=    -393.8454062     t=   396591.3
Qu     100147 E=     -386.3016663452 steps=  799 RMS= 0.90739E-03 Markov E=    -393.8454062     t=   396594.1
Qu     100148 E=     -380.5389501782 steps= 1085 RMS= 0.98120E-03 Markov E=    -393.8454062     t=   396598.3
Qu     100149 E=     -386.3017526335 steps=  761 RMS= 0.85862E-03 Markov E=    -393.8454062     t=   396600.9
Qu     100150 E=     -380.7290708058 steps=  919 RMS= 0.94815E-03 Markov E=    -393.8454062     t=   396604.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     100151 E=     -380.2731976951 steps=  656 RMS= 0.79842E-03 Markov E=    -393.8454062     t=   396606.3
Qu     100152 E=     -393.8453877693 steps=  427 RMS= 0.95589E-03 Markov E=    -393.8454062     t=   396607.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100153  did not converge
Qu     100153 E=     -371.5856382744 steps=  992 RMS=  171.40     Markov E=    -393.8453878     t=   396610.9
Qu     100154 E=     -388.2285892002 steps=  957 RMS= 0.85257E-03 Markov E=    -393.8453878     t=   396614.3
Qu     100155 E=     -392.0663025463 steps=  627 RMS= 0.75463E-03 Markov E=    -393.8453878     t=   396616.4
Qu     100156 E=     -392.0657793661 steps=  410 RMS= 0.83577E-03 Markov E=    -392.0663025     t=   396617.5
Qu     100157 E=     -392.0658150682 steps=  403 RMS= 0.93156E-03 Markov E=    -392.0657794     t=   396618.6
Qu     100158 E=     -399.0237824027 steps=  749 RMS= 0.80145E-03 Markov E=    -392.0658151     t=   396621.1
Qu     100159 E=     -399.0234638140 steps=  624 RMS= 0.94859E-03 Markov E=    -399.0237824     t=   396623.1
Qu     100160 E=     -387.3936021903 steps=  984 RMS= 0.90174E-03 Markov E=    -399.0234638     t=   396626.5
Qu     100161 E=     -383.1464003259 steps=  692 RMS= 0.85047E-03 Markov E=    -399.0234638     t=   396628.8
Qu     100162 E=     -399.0234987886 steps=  615 RMS= 0.89395E-03 Markov E=    -399.0234638     t=   396630.8
Qu     100163 E=     -399.0232495990 steps=  432 RMS= 0.92879E-03 Markov E=    -399.0234988     t=   396631.9
Qu     100164 E=     -399.0230357768 steps=  854 RMS= 0.94269E-03 Markov E=    -399.0232496     t=   396634.8
Qu     100165 E=     -395.5162734769 steps=  953 RMS= 0.85522E-03 Markov E=    -399.0230358     t=   396638.2
Qu     100166 E=     -399.0234687702 steps=  612 RMS= 0.93053E-03 Markov E=    -399.0230358     t=   396640.1
Qu     100167 E=     -399.0234010725 steps=  516 RMS= 0.87671E-03 Markov E=    -399.0234688     t=   396641.6
Qu     100168 E=     -399.0234083803 steps=  521 RMS= 0.94566E-03 Markov E=    -399.0234011     t=   396643.1
Qu     100169 E=     -385.4845055557 steps=  654 RMS= 0.96978E-03 Markov E=    -399.0234084     t=   396645.3
WARNING - Quench  100170  did not converge
Qu     100170 E=  2404322.1716313820 steps=10000 RMS=  2.0996     Markov E=    -399.0234084     t=   396687.4
Qu     100171 E=     -391.2105174049 steps=  657 RMS= 0.71050E-03 Markov E=    -399.0234084     t=   396689.4
Qu     100172 E=     2101.1181846616 steps=  758 RMS= 0.61651E-03 Markov E=    -399.0234084     t=   396692.0
Qu     100173 E=     -399.0234544261 steps=  639 RMS= 0.88335E-03 Markov E=    -399.0234084     t=   396694.0
WARNING - Quench  100174  did not converge
Qu     100174 E=   391608.4569322910 steps=10000 RMS= 0.32092     Markov E=    -399.0234544     t=   396736.8
Qu     100175 E=     -399.0235618383 steps=  605 RMS= 0.71029E-03 Markov E=    -399.0234544     t=   396738.7
Qu     100176 E=     -387.0224361002 steps=  660 RMS= 0.85381E-03 Markov E=    -399.0235618     t=   396740.8
Qu     100177 E=     -381.6711468646 steps=  871 RMS= 0.93233E-03 Markov E=    -399.0235618     t=   396743.8
Qu     100178 E=     -399.0234752456 steps=  620 RMS= 0.70060E-03 Markov E=    -399.0235618     t=   396745.7
Qu     100179 E=     -397.5852294209 steps=  618 RMS= 0.86599E-03 Markov E=    -399.0234752     t=   396747.7
Qu     100180 E=     -399.0234634486 steps=  701 RMS= 0.97372E-03 Markov E=    -399.0234752     t=   396749.9
Qu     100181 E=     -399.0235137766 steps=  707 RMS= 0.99676E-03 Markov E=    -399.0234634     t=   396752.2
Qu     100182 E=     -399.0240032928 steps=  746 RMS= 0.91059E-03 Markov E=    -399.0235138     t=   396754.7
Qu     100183 E=     -399.0242863425 steps=  746 RMS= 0.86442E-03 Markov E=    -399.0240033     t=   396757.1
Qu     100184 E=     -399.0234933342 steps=  505 RMS= 0.80745E-03 Markov E=    -399.0242863     t=   396758.6
Qu     100185 E=     -385.0720203100 steps=  579 RMS= 0.96036E-03 Markov E=    -399.0234933     t=   396760.4
Qu     100186 E=     -397.0153618250 steps=  603 RMS= 0.78117E-03 Markov E=    -399.0234933     t=   396762.3
Qu     100187 E=     -389.1677162330 steps=  758 RMS= 0.76475E-03 Markov E=    -399.0234933     t=   396764.8
Qu     100188 E=     -399.0233097159 steps=  700 RMS= 0.99571E-03 Markov E=    -399.0234933     t=   396767.1
Qu     100189 E=     -399.0295726756 steps=  633 RMS= 0.95840E-03 Markov E=    -399.0233097     t=   396769.0
Qu     100190 E=     3283.4970819168 steps=  805 RMS= 0.86000E-03 Markov E=    -399.0295727     t=   396771.8
Qu     100191 E=     -390.0465430112 steps=  444 RMS= 0.97212E-03 Markov E=    -399.0295727     t=   396773.0
Qu     100192 E=     -391.3440280060 steps=  703 RMS= 0.87502E-03 Markov E=    -399.0295727     t=   396775.3
Qu     100193 E=     -399.0233462817 steps=  417 RMS= 0.98969E-03 Markov E=    -399.0295727     t=   396776.4
Qu     100194 E=     -381.0486044139 steps=  886 RMS= 0.79682E-03 Markov E=    -399.0233463     t=   396779.4
Qu     100195 E=     -391.7708501910 steps= 1177 RMS= 0.97536E-03 Markov E=    -399.0233463     t=   396783.7
Qu     100196 E=     -399.0234798051 steps=  656 RMS= 0.93165E-03 Markov E=    -399.0233463     t=   396785.8
Qu     100197 E=     -391.9092046118 steps=  628 RMS= 0.81728E-03 Markov E=    -399.0234798     t=   396787.7
Qu     100198 E=     -399.0233933332 steps=  663 RMS= 0.71154E-03 Markov E=    -399.0234798     t=   396789.8
Qu     100199 E=     -381.9232087977 steps=  843 RMS= 0.82821E-03 Markov E=    -399.0233933     t=   396792.6
Qu     100200 E=     -393.8293134558 steps=  606 RMS= 0.88499E-03 Markov E=    -399.0233933     t=   396794.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     100201 E=     -393.8289700748 steps=  629 RMS= 0.90354E-03 Markov E=    -393.8293135     t=   396796.5
Qu     100202 E=     -392.7312379092 steps=  814 RMS= 0.82308E-03 Markov E=    -393.8289701     t=   396799.3
Qu     100203 E=     -390.0406525868 steps=  736 RMS= 0.90107E-03 Markov E=    -392.7312379     t=   396801.7
Qu     100204 E=     -394.1665084744 steps=  832 RMS= 0.82000E-03 Markov E=    -392.7312379     t=   396804.4
Qu     100205 E=     -395.1114464450 steps=  676 RMS= 0.82509E-03 Markov E=    -394.1665085     t=   396806.6
Qu     100206 E=     -387.4731329524 steps=  717 RMS= 0.99512E-03 Markov E=    -395.1114464     t=   396809.0
Qu     100207 E=     -384.5954404196 steps=  716 RMS= 0.94200E-03 Markov E=    -395.1114464     t=   396811.5
Qu     100208 E=     -395.0007126561 steps=  731 RMS= 0.86947E-03 Markov E=    -395.1114464     t=   396813.8
Qu     100209 E=     -390.6202777469 steps=  769 RMS= 0.96729E-03 Markov E=    -395.0007127     t=   396816.4
Qu     100210 E=     -396.2156676455 steps=  708 RMS= 0.69068E-03 Markov E=    -395.0007127     t=   396818.7
Qu     100211 E=     -396.1560347879 steps=  694 RMS= 0.81055E-03 Markov E=    -396.2156676     t=   396820.9
Qu     100212 E=     -387.0879930557 steps=  924 RMS= 0.74591E-03 Markov E=    -396.1560348     t=   396824.1
Qu     100213 E=     -396.6524488444 steps=  689 RMS= 0.90764E-03 Markov E=    -396.1560348     t=   396826.3
Qu     100214 E=     -386.8293841858 steps=  639 RMS= 0.93562E-03 Markov E=    -396.6524488     t=   396828.4
Qu     100215 E=     -389.8488322388 steps=  591 RMS= 0.97740E-03 Markov E=    -396.6524488     t=   396830.2
Qu     100216 E=     -389.3719384396 steps=  839 RMS= 0.95874E-03 Markov E=    -396.6524488     t=   396832.9
Qu     100217 E=     1562.6117351951 steps=  807 RMS= 0.80126E-03 Markov E=    -396.6524488     t=   396835.7
Qu     100218 E=     -391.9630292302 steps=  883 RMS= 0.95932E-03 Markov E=    -396.6524488     t=   396838.6
Qu     100219 E=     -388.8723324998 steps=  548 RMS= 0.81231E-03 Markov E=    -391.9630292     t=   396840.3
Qu     100220 E=     -393.4633335232 steps=  758 RMS= 0.56215E-03 Markov E=    -391.9630292     t=   396842.8
Qu     100221 E=     -393.5893978078 steps=  715 RMS= 0.79065E-03 Markov E=    -393.4633335     t=   396845.1
Qu     100222 E=     -398.5826923546 steps=  765 RMS= 0.93119E-03 Markov E=    -393.5893978     t=   396847.7
Qu     100223 E=     -389.4543520111 steps=  692 RMS= 0.99489E-03 Markov E=    -398.5826924     t=   396850.0
Qu     100224 E=     -393.5891763196 steps=  732 RMS= 0.99022E-03 Markov E=    -398.5826924     t=   396852.4
Qu     100225 E=     -397.1069339358 steps=  777 RMS= 0.84150E-03 Markov E=    -398.5826924     t=   396855.0
Qu     100226 E=     -398.0444359808 steps=  593 RMS= 0.96085E-03 Markov E=    -398.5826924     t=   396856.9
Qu     100227 E=     -399.4298912033 steps=  551 RMS= 0.96128E-03 Markov E=    -398.0444360     t=   396858.6
Qu     100228 E=     -399.4299017281 steps=  650 RMS= 0.84570E-03 Markov E=    -399.4298912     t=   396860.7
Qu     100229 E=     -399.4299129213 steps=  500 RMS= 0.94398E-03 Markov E=    -399.4299017     t=   396862.1
Qu     100230 E=     -399.4299136545 steps=  493 RMS= 0.99246E-03 Markov E=    -399.4299129     t=   396863.6
Qu     100231 E=     -399.4531543439 steps=  660 RMS= 0.64918E-03 Markov E=    -399.4299137     t=   396865.7
Qu     100232 E=     -394.3420651157 steps=  717 RMS= 0.88441E-03 Markov E=    -399.4531543     t=   396868.1
Qu     100233 E=     -397.2503751219 steps=  602 RMS= 0.95994E-03 Markov E=    -399.4531543     t=   396870.0
Qu     100234 E=     -397.2578204753 steps=  809 RMS= 0.86074E-03 Markov E=    -397.2503751     t=   396872.8
WARNING - Quench  100235  did not converge
Qu     100235 E=   969211.0314491234 steps=10000 RMS=  15.108     Markov E=    -397.2578205     t=   396916.0
Qu     100236 E=     -396.2969498438 steps=  466 RMS= 0.98646E-03 Markov E=    -397.2578205     t=   396917.4
Qu     100237 E=     -397.2504166537 steps=  711 RMS= 0.65832E-03 Markov E=    -397.2578205     t=   396919.7
Qu     100238 E=     -394.1686436492 steps=  629 RMS= 0.69122E-03 Markov E=    -397.2504167     t=   396921.8
Qu     100239 E=     -393.1203928745 steps=  650 RMS= 0.72634E-03 Markov E=    -397.2504167     t=   396923.9
Qu     100240 E=     -395.8765204950 steps=  728 RMS= 0.98440E-03 Markov E=    -397.2504167     t=   396926.4
Qu     100241 E=     -395.9152526664 steps=  714 RMS= 0.87038E-03 Markov E=    -395.8765205     t=   396928.8
Qu     100242 E=     -398.0445831062 steps=  708 RMS= 0.95323E-03 Markov E=    -395.9152527     t=   396931.2
Qu     100243 E=     -398.0444328219 steps=  674 RMS= 0.86335E-03 Markov E=    -398.0445831     t=   396933.4
Qu     100244 E=     -393.8024722427 steps=  839 RMS= 0.58171E-03 Markov E=    -398.0444328     t=   396936.4
Qu     100245 E=     -391.9999222135 steps=  728 RMS= 0.87107E-03 Markov E=    -398.0444328     t=   396938.8
Qu     100246 E=     -398.0444753786 steps=  611 RMS= 0.92309E-03 Markov E=    -398.0444328     t=   396940.8
Qu     100247 E=     -390.7084126443 steps=  522 RMS= 0.77717E-03 Markov E=    -398.0444754     t=   396942.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100248  did not converge
Qu     100248 E=   417636.2419607635 steps= 6430 RMS= 0.10214E-01 Markov E=    -398.0444754     t=   396970.7
Qu     100249 E=     -399.4300915915 steps=  574 RMS= 0.90083E-03 Markov E=    -398.0444754     t=   396972.5
Qu     100250 E=     -399.4293669393 steps=  816 RMS= 0.99884E-03 Markov E=    -399.4300916     t=   396975.4
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     100251 E=     -390.9870095781 steps=  761 RMS= 0.56658E-03 Markov E=    -399.4293669     t=   396977.9
Qu     100252 E=     -399.4297257248 steps=  658 RMS= 0.89692E-03 Markov E=    -399.4293669     t=   396980.1
Qu     100253 E=     -388.0679783384 steps=  995 RMS= 0.99531E-03 Markov E=    -399.4297257     t=   396983.6
Qu     100254 E=     -393.5483478407 steps=  814 RMS= 0.80756E-03 Markov E=    -399.4297257     t=   396986.3
WARNING - Quench  100255  did not converge
Qu     100255 E=  1697933.8850587460 steps=10000 RMS=  2.3423     Markov E=    -399.4297257     t=   397029.1
Qu     100256 E=     -390.8517592569 steps=  751 RMS= 0.91015E-03 Markov E=    -399.4297257     t=   397031.7
Qu     100257 E=     -399.4298633738 steps=  567 RMS= 0.92371E-03 Markov E=    -399.4297257     t=   397033.5
WARNING - Quench  100258  did not converge
Qu     100258 E=  1070602.8952668720 steps=10000 RMS= 0.67032     Markov E=    -399.4298634     t=   397074.5
Qu     100259 E=     -387.2780735927 steps=  789 RMS= 0.83218E-03 Markov E=    -399.4298634     t=   397077.2
Qu     100260 E=   149345.1837743706 steps= 5844 RMS= 0.59478E-03 Markov E=    -399.4298634     t=   397102.4
Qu     100261 E=     -394.2937262519 steps=  995 RMS= 0.93195E-03 Markov E=    -399.4298634     t=   397106.0
WARNING - Quench  100262  did not converge
Qu     100262 E=  1006100.0927124610 steps=10000 RMS=  3.0004     Markov E=    -399.4298634     t=   397150.2
Qu     100263 E=     -396.0089211455 steps=  499 RMS= 0.99513E-03 Markov E=    -399.4298634     t=   397151.7
WARNING - Quench  100264  did not converge
Qu     100264 E=   414173.6005575485 steps=10000 RMS= 0.81354E-01 Markov E=    -396.0089211     t=   397195.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100265  did not converge
Qu     100265 E=     -395.0561926600 steps=  995 RMS= 0.15203     Markov E=    -396.0089211     t=   397198.7
Qu     100266 E=     2981.5463209561 steps= 1105 RMS= 0.82084E-03 Markov E=    -396.0089211     t=   397202.7
Qu     100267 E=     -396.0089318050 steps=  422 RMS= 0.88385E-03 Markov E=    -396.0089211     t=   397203.9
WARNING - Quench  100268  did not converge
Qu     100268 E=   602364.6037821666 steps=10000 RMS=  1.0979     Markov E=    -396.0089318     t=   397248.7
Qu     100269 E=     -387.3450214916 steps=  756 RMS= 0.72960E-03 Markov E=    -396.0089318     t=   397251.2
Qu     100270 E=     -392.2618048981 steps=  773 RMS= 0.95439E-03 Markov E=    -396.0089318     t=   397253.7
Qu     100271 E=     4451.3566239347 steps= 1167 RMS= 0.81082E-03 Markov E=    -396.0089318     t=   397258.1
Qu     100272 E=     -400.2120371303 steps=  753 RMS= 0.76391E-03 Markov E=    -396.0089318     t=   397260.7
Qu     100273 E=   146714.3253227322 steps= 4648 RMS= 0.85586E-03 Markov E=    -400.2120371     t=   397280.9
Qu     100274 E=     -400.2117406832 steps=  779 RMS= 0.77556E-03 Markov E=    -400.2120371     t=   397283.6
Qu     100275 E=     -392.1480418599 steps=  629 RMS= 0.98015E-03 Markov E=    -400.2117407     t=   397285.5
Qu     100276 E=     -393.5385438892 steps=  972 RMS= 0.63588E-03 Markov E=    -400.2117407     t=   397288.9
Qu     100277 E=     -380.0053983814 steps=  806 RMS= 0.76745E-03 Markov E=    -400.2117407     t=   397291.7
Qu     100278 E=     -400.2120142220 steps=  933 RMS= 0.48548E-03 Markov E=    -400.2117407     t=   397295.1
Qu     100279 E=     -398.0448698180 steps=  773 RMS= 0.70862E-03 Markov E=    -400.2120142     t=   397297.7
Qu     100280 E=     -398.2137522072 steps=  760 RMS= 0.69898E-03 Markov E=    -400.2120142     t=   397300.3
Qu     100281 E=     -398.2137724562 steps=  759 RMS= 0.85665E-03 Markov E=    -398.2137522     t=   397302.9
Qu     100282 E=     -399.4299248649 steps=  556 RMS= 0.87920E-03 Markov E=    -398.2137725     t=   397304.6
Qu     100283 E=     -392.8844173220 steps=  941 RMS= 0.80736E-03 Markov E=    -399.4299249     t=   397307.9
Qu     100284 E=     -399.5328896016 steps=  772 RMS= 0.94827E-03 Markov E=    -399.4299249     t=   397310.5
Qu     100285 E=     -397.1312889771 steps=  939 RMS= 0.74975E-03 Markov E=    -399.5328896     t=   397313.8
Qu     100286 E=     2095.2307068651 steps=  922 RMS= 0.77749E-03 Markov E=    -399.5328896     t=   397317.1
Qu     100287 E=     -390.9885137884 steps=  616 RMS= 0.90396E-03 Markov E=    -399.5328896     t=   397319.1
Qu     100288 E=     -369.5017183380 steps=  820 RMS= 0.50977E-03 Markov E=    -399.5328896     t=   397321.9
Qu     100289 E=     -399.4298942037 steps=  465 RMS= 0.61765E-03 Markov E=    -399.5328896     t=   397323.3
Qu     100290 E=     -399.4299255645 steps=  508 RMS= 0.98407E-03 Markov E=    -399.4298942     t=   397324.8
Qu     100291 E=     -398.5826753854 steps=  769 RMS= 0.87547E-03 Markov E=    -399.4299256     t=   397327.4
Qu     100292 E=     -399.5144620244 steps=  804 RMS= 0.98981E-03 Markov E=    -399.4299256     t=   397330.1
WARNING - Quench  100293  did not converge
Qu     100293 E=   390552.5973214093 steps=10000 RMS= 0.17507     Markov E=    -399.5144620     t=   397372.5
Qu     100294 E=     -399.4297859124 steps=  559 RMS= 0.99989E-03 Markov E=    -399.5144620     t=   397374.3
Qu     100295 E=     -393.5590465419 steps= 1073 RMS= 0.65180E-03 Markov E=    -399.4297859     t=   397378.2
Qu     100296 E=     -399.4297925930 steps=  592 RMS= 0.91274E-03 Markov E=    -399.4297859     t=   397380.1
Qu     100297 E=     -392.9829395787 steps=  652 RMS= 0.71781E-03 Markov E=    -399.4297926     t=   397382.3
Qu     100298 E=     -396.5918844184 steps=  678 RMS= 0.47011E-03 Markov E=    -399.4297926     t=   397384.5
Qu     100299 E=     -399.4298624457 steps=  605 RMS= 0.96909E-03 Markov E=    -396.5918844     t=   397386.4
Qu     100300 E=     -398.3222513069 steps=  477 RMS= 0.82372E-03 Markov E=    -399.4298624     t=   397387.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     100301 E=     -394.1763730867 steps= 1039 RMS= 0.93368E-03 Markov E=    -399.4298624     t=   397391.6
Qu     100302 E=     -399.4533214053 steps=  567 RMS= 0.99957E-03 Markov E=    -399.4298624     t=   397393.3
Qu     100303 E=     -393.6834382376 steps=  730 RMS= 0.80093E-03 Markov E=    -399.4533214     t=   397395.8
Qu     100304 E=     -399.4312943602 steps=  590 RMS= 0.99149E-03 Markov E=    -399.4533214     t=   397397.6
Qu     100305 E=     -398.6882882850 steps=  825 RMS= 0.83145E-03 Markov E=    -399.4312944     t=   397400.4
Qu     100306 E=     -384.0935596566 steps=  835 RMS= 0.64158E-03 Markov E=    -398.6882883     t=   397403.2
Qu     100307 E=     -397.2504883035 steps= 1074 RMS= 0.91083E-03 Markov E=    -398.6882883     t=   397407.2
Qu     100308 E=     -393.1206987199 steps=  714 RMS= 0.89204E-03 Markov E=    -397.2504883     t=   397409.6
Qu     100309 E=     -394.8023976789 steps=  826 RMS= 0.99735E-03 Markov E=    -397.2504883     t=   397412.4
Qu     100310 E=     -391.9554674738 steps=  606 RMS= 0.81237E-03 Markov E=    -394.8023977     t=   397414.3
WARNING - Quench  100311  did not converge
Qu     100311 E=  1004190.5892302350 steps=10000 RMS=  1.2461     Markov E=    -394.8023977     t=   397459.4
Qu     100312 E=     -391.9674084210 steps=  644 RMS= 0.70117E-03 Markov E=    -394.8023977     t=   397461.4
Qu     100313 E=     -390.5659239602 steps=  822 RMS= 0.90771E-03 Markov E=    -394.8023977     t=   397464.3
Qu     100314 E=     -392.9284038122 steps=  770 RMS= 0.43001E-03 Markov E=    -390.5659240     t=   397466.9
Qu     100315 E=     -397.6490658175 steps=  511 RMS= 0.99800E-03 Markov E=    -392.9284038     t=   397468.4
Qu     100316 E=     -388.9133927088 steps=  793 RMS= 0.81259E-03 Markov E=    -397.6490658     t=   397471.0
Qu     100317 E=     -388.5905093483 steps=  697 RMS= 0.90758E-03 Markov E=    -397.6490658     t=   397473.2
Qu     100318 E=     -396.7536234484 steps=  747 RMS= 0.99631E-03 Markov E=    -397.6490658     t=   397475.7
Qu     100319 E=     -397.3167685667 steps=  728 RMS= 0.86719E-03 Markov E=    -396.7536234     t=   397478.2
Qu     100320 E=     3282.5838511319 steps=  761 RMS= 0.83241E-03 Markov E=    -397.3167686     t=   397480.8
Qu     100321 E=     -394.5300911344 steps=  722 RMS= 0.95163E-03 Markov E=    -397.3167686     t=   397483.3
Qu     100322 E=     -386.6511020758 steps=  998 RMS= 0.75670E-03 Markov E=    -397.3167686     t=   397486.9
Qu     100323 E=     -394.5639593357 steps=  831 RMS= 0.80610E-03 Markov E=    -397.3167686     t=   397489.8
Qu     100324 E=     -383.7595579893 steps=  709 RMS= 0.96923E-03 Markov E=    -394.5639593     t=   397492.2
Qu     100325 E=     -385.7319571541 steps=  824 RMS= 0.99223E-03 Markov E=    -394.5639593     t=   397494.9
Qu     100326 E=     -397.6193028705 steps=  576 RMS= 0.96422E-03 Markov E=    -394.5639593     t=   397496.7
Qu     100327 E=     -392.1786141693 steps=  675 RMS= 0.98859E-03 Markov E=    -397.6193029     t=   397499.0
Qu     100328 E=     -397.6179782587 steps=  755 RMS= 0.73242E-03 Markov E=    -397.6193029     t=   397501.6
Qu     100329 E=     -398.3305878182 steps=  510 RMS= 0.84185E-03 Markov E=    -397.6179783     t=   397503.1
Qu     100330 E=     -384.0967013402 steps= 1123 RMS= 0.74913E-03 Markov E=    -398.3305878     t=   397507.3
Qu     100331 E=     -396.6754427029 steps=  619 RMS= 0.71386E-03 Markov E=    -398.3305878     t=   397509.4
Qu     100332 E=     -389.3129195513 steps=  493 RMS= 0.92628E-03 Markov E=    -398.3305878     t=   397510.9
Qu     100333 E=     -381.5797623633 steps=  637 RMS= 0.84593E-03 Markov E=    -398.3305878     t=   397512.9
Qu     100334 E=     -391.1901655005 steps= 1003 RMS= 0.57964E-03 Markov E=    -398.3305878     t=   397516.4
Qu     100335 E=     -382.8774177764 steps=  750 RMS= 0.89893E-03 Markov E=    -398.3305878     t=   397518.9
Qu     100336 E=     -391.6590333290 steps=  664 RMS= 0.87598E-03 Markov E=    -398.3305878     t=   397521.1
Qu     100337 E=     -398.3606867371 steps=  668 RMS= 0.85080E-03 Markov E=    -398.3305878     t=   397523.3
Qu     100338 E=     -391.2950785472 steps=  711 RMS= 0.92638E-03 Markov E=    -398.3606867     t=   397525.7
Qu     100339 E=     -345.8768493207 steps=  779 RMS= 0.94025E-03 Markov E=    -398.3606867     t=   397528.4
Qu     100340 E=     -400.3289696791 steps=  716 RMS= 0.87672E-03 Markov E=    -398.3606867     t=   397530.9
Qu     100341 E=     -397.8486525777 steps=  716 RMS= 0.89159E-03 Markov E=    -400.3289697     t=   397533.3
Qu     100342 E=     -395.4478351590 steps=  505 RMS= 0.98896E-03 Markov E=    -400.3289697     t=   397534.8
Qu     100343 E=     -398.4911860175 steps=  871 RMS= 0.61428E-03 Markov E=    -400.3289697     t=   397537.8
Qu     100344 E=     -397.8489642668 steps=  684 RMS= 0.88661E-03 Markov E=    -400.3289697     t=   397540.0
Qu     100345 E=     -399.8733355591 steps=  514 RMS= 0.98253E-03 Markov E=    -400.3289697     t=   397541.5
Qu     100346 E=     -400.3289691077 steps=  623 RMS= 0.80054E-03 Markov E=    -399.8733356     t=   397543.5
Qu     100347 E=     -396.3209063810 steps=  644 RMS= 0.86176E-03 Markov E=    -400.3289691     t=   397545.7
Qu     100348 E=     -376.7375068953 steps=  603 RMS= 0.99950E-03 Markov E=    -400.3289691     t=   397547.7
Qu     100349 E=     -391.4946471374 steps=  783 RMS= 0.76545E-03 Markov E=    -400.3289691     t=   397550.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100350  did not converge
Qu     100350 E=     -399.2448401785 steps=  972 RMS= 0.74243E-02 Markov E=    -400.3289691     t=   397553.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     100351 E=     -398.3506001948 steps=  649 RMS= 0.85028E-03 Markov E=    -400.3289691     t=   397556.1
Qu     100352 E=     -385.2975595005 steps=  744 RMS= 0.67845E-03 Markov E=    -400.3289691     t=   397558.5
Qu     100353 E=     -389.9454916680 steps=  855 RMS= 0.56418E-03 Markov E=    -400.3289691     t=   397561.3
Qu     100354 E=     -400.3289556759 steps=  633 RMS= 0.84466E-03 Markov E=    -400.3289691     t=   397563.4
Qu     100355 E=     -397.3984548975 steps=  816 RMS= 0.93071E-03 Markov E=    -400.3289557     t=   397566.2
Qu     100356 E=     -382.8230856325 steps=  768 RMS= 0.98501E-03 Markov E=    -400.3289557     t=   397568.7
WARNING - Quench  100357  did not converge
Qu     100357 E=   966891.6863590202 steps=10000 RMS= 0.79607     Markov E=    -400.3289557     t=   397613.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100358  did not converge
Qu     100358 E=     -381.8799568528 steps=  996 RMS= 0.16137E-01 Markov E=    -400.3289557     t=   397616.5
Qu     100359 E=     -396.5682227259 steps=  801 RMS= 0.87064E-03 Markov E=    -400.3289557     t=   397619.3
Qu     100360 E=     -376.6445565206 steps=  702 RMS= 0.67294E-03 Markov E=    -396.5682227     t=   397621.7
Qu     100361 E=     -395.0868271319 steps=  750 RMS= 0.76000E-03 Markov E=    -396.5682227     t=   397624.2
Qu     100362 E=     -397.1846439788 steps=  462 RMS= 0.88300E-03 Markov E=    -395.0868271     t=   397625.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100363  did not converge
Qu     100363 E=     -385.8342926496 steps=  994 RMS= 0.20224     Markov E=    -397.1846440     t=   397629.4
Qu     100364 E=     -392.1139527608 steps=  772 RMS= 0.72299E-03 Markov E=    -397.1846440     t=   397632.0
Qu     100365 E=     -381.1348183119 steps=  565 RMS= 0.89943E-03 Markov E=    -397.1846440     t=   397633.8
Qu     100366 E=     -384.7681256925 steps=  830 RMS= 0.67875E-03 Markov E=    -397.1846440     t=   397636.5
Qu     100367 E=     -386.3251082729 steps=  646 RMS= 0.85457E-03 Markov E=    -397.1846440     t=   397638.7
Qu     100368 E=     -396.8450183086 steps=  368 RMS= 0.88148E-03 Markov E=    -397.1846440     t=   397639.7
Qu     100369 E=     -396.0341766837 steps=  428 RMS= 0.70681E-03 Markov E=    -396.8450183     t=   397640.9
Qu     100370 E=     -380.1229115924 steps=  490 RMS= 0.94908E-03 Markov E=    -396.0341767     t=   397642.4
Qu     100371 E=     -397.9923741865 steps=  921 RMS= 0.74489E-03 Markov E=    -396.0341767     t=   397645.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100372  did not converge
Qu     100372 E=     -388.3364570086 steps=  986 RMS= 0.13624E-02 Markov E=    -397.9923742     t=   397649.4
Qu     100373 E=     -375.3421910019 steps=  785 RMS= 0.98345E-03 Markov E=    -397.9923742     t=   397651.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100374  did not converge
Qu     100374 E=     -376.2556426886 steps=  995 RMS= 0.78238E-02 Markov E=    -397.9923742     t=   397655.4
Qu     100375 E=     -387.1439715125 steps=  668 RMS= 0.87186E-03 Markov E=    -397.9923742     t=   397657.5
Qu     100376 E=     -374.5768069075 steps=  743 RMS= 0.96848E-03 Markov E=    -397.9923742     t=   397660.0
Qu     100377 E=     -380.6830200833 steps=  662 RMS= 0.91339E-03 Markov E=    -397.9923742     t=   397662.2
Qu     100378 E=     -385.7918943907 steps=  803 RMS= 0.61496E-03 Markov E=    -397.9923742     t=   397664.9
Qu     100379 E=     -387.1982796890 steps=  805 RMS= 0.83921E-03 Markov E=    -397.9923742     t=   397667.7
Qu     100380 E=     -379.1065399479 steps=  765 RMS= 0.82745E-03 Markov E=    -397.9923742     t=   397670.3
Qu     100381 E=     -382.4660132452 steps=  770 RMS= 0.77821E-03 Markov E=    -397.9923742     t=   397672.7
Qu     100382 E=     -377.3943949636 steps=  817 RMS= 0.88610E-03 Markov E=    -397.9923742     t=   397675.5
Qu     100383 E=     -388.9840867555 steps=  729 RMS= 0.58326E-03 Markov E=    -397.9923742     t=   397678.0
Qu     100384 E=     -382.1419577248 steps=  856 RMS= 0.71378E-03 Markov E=    -397.9923742     t=   397681.0
Qu     100385 E=     -381.9982144655 steps= 1075 RMS= 0.93694E-03 Markov E=    -397.9923742     t=   397684.8
Qu     100386 E=     -398.8387404040 steps=  434 RMS= 0.81354E-03 Markov E=    -397.9923742     t=   397686.1
Qu     100387 E=     -380.3514952648 steps=  780 RMS= 0.94459E-03 Markov E=    -398.8387404     t=   397688.6
Qu     100388 E=     -385.8460697063 steps=  895 RMS= 0.70069E-03 Markov E=    -398.8387404     t=   397691.7
WARNING - Quench  100389  did not converge
Qu     100389 E=   577356.7583567116 steps=10000 RMS= 0.24607     Markov E=    -398.8387404     t=   397736.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100390  did not converge
Qu     100390 E=     -375.9791339212 steps=  995 RMS= 0.16706E-01 Markov E=    -398.8387404     t=   397739.5
Qu     100391 E=     -386.7970575247 steps=  644 RMS= 0.98114E-03 Markov E=    -398.8387404     t=   397741.6
Qu     100392 E=     -373.6032198613 steps=  687 RMS= 0.97650E-03 Markov E=    -398.8387404     t=   397743.8
Qu     100393 E=     -402.6806985380 steps=  771 RMS= 0.82105E-03 Markov E=    -398.8387404     t=   397746.4
Qu     100394 E=     -391.9720277939 steps=  948 RMS= 0.99485E-03 Markov E=    -402.6806985     t=   397749.8
Qu     100395 E=     -382.1030142122 steps=  878 RMS= 0.93811E-03 Markov E=    -402.6806985     t=   397752.7
Qu     100396 E=     -390.7296747476 steps=  662 RMS= 0.73119E-03 Markov E=    -402.6806985     t=   397754.8
Qu     100397 E=     -387.9659899172 steps=  752 RMS= 0.99506E-03 Markov E=    -402.6806985     t=   397757.3
Qu     100398 E=     -387.5409365492 steps= 1217 RMS= 0.91883E-03 Markov E=    -402.6806985     t=   397761.6
Qu     100399 E=     -387.9282484939 steps=  879 RMS= 0.69882E-03 Markov E=    -402.6806985     t=   397764.7
Qu     100400 E=     -401.4531131894 steps=  508 RMS= 0.99939E-03 Markov E=    -402.6806985     t=   397766.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     100401 E=     -384.2802528877 steps=  861 RMS= 0.82891E-03 Markov E=    -401.4531132     t=   397769.0
Qu     100402 E=   161123.1709322439 steps= 5067 RMS= 0.69821E-03 Markov E=    -401.4531132     t=   397790.7
Qu     100403 E=     -380.8673869393 steps=  808 RMS= 0.98206E-03 Markov E=    -401.4531132     t=   397793.5
Qu     100404 E=     -388.3185165312 steps=  540 RMS= 0.86945E-03 Markov E=    -401.4531132     t=   397795.1
Qu     100405 E=     -387.1738673360 steps=  853 RMS= 0.73194E-03 Markov E=    -401.4531132     t=   397798.1
Qu     100406 E=     -383.0211122460 steps=  687 RMS= 0.97589E-03 Markov E=    -401.4531132     t=   397800.4
Qu     100407 E=     -383.8701728893 steps= 1337 RMS= 0.87042E-03 Markov E=    -401.4531132     t=   397805.3
Qu     100408 E=     -381.3821201805 steps=  607 RMS= 0.97000E-03 Markov E=    -401.4531132     t=   397807.3
Qu     100409 E=     -393.0590750663 steps=  673 RMS= 0.96671E-03 Markov E=    -401.4531132     t=   397809.5
Qu     100410 E=     -390.9875911226 steps=  549 RMS= 0.87786E-03 Markov E=    -401.4531132     t=   397811.2
Qu     100411 E=     -390.1094724973 steps=  461 RMS= 0.80803E-03 Markov E=    -401.4531132     t=   397812.5
Qu     100412 E=     -394.5519124726 steps=  842 RMS= 0.80724E-03 Markov E=    -401.4531132     t=   397815.4
Qu     100413 E=     -381.9637167992 steps=  823 RMS= 0.96934E-03 Markov E=    -401.4531132     t=   397818.2
Qu     100414 E=     -401.4531126405 steps=  414 RMS= 0.92386E-03 Markov E=    -401.4531132     t=   397819.4
Qu     100415 E=     -392.8320744800 steps=  759 RMS= 0.89593E-03 Markov E=    -401.4531126     t=   397821.9
Qu     100416 E=   149699.0862023165 steps= 4007 RMS= 0.82519E-03 Markov E=    -401.4531126     t=   397838.7
Qu     100417 E=     -376.2531012121 steps= 1042 RMS= 0.75086E-03 Markov E=    -401.4531126     t=   397842.3
Qu     100418 E=     -402.1589352451 steps=  374 RMS= 0.94415E-03 Markov E=    -401.4531126     t=   397843.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100419  did not converge
Qu     100419 E=     -383.5270394843 steps=  992 RMS=  2.7349     Markov E=    -402.1589352     t=   397846.7
Qu     100420 E=     -383.1041071597 steps=  747 RMS= 0.79530E-03 Markov E=    -402.1589352     t=   397849.2
Qu     100421 E=     -387.1863986192 steps=  834 RMS= 0.87018E-03 Markov E=    -402.1589352     t=   397852.0
Qu     100422 E=     -387.3899581517 steps=  756 RMS= 0.46566E-03 Markov E=    -402.1589352     t=   397854.5
Qu     100423 E=     -383.7973160886 steps=  656 RMS= 0.79185E-03 Markov E=    -402.1589352     t=   397856.7
Qu     100424 E=     -401.4619346913 steps=  370 RMS= 0.94627E-03 Markov E=    -402.1589352     t=   397857.6
Qu     100425 E=     2104.6657134194 steps=  987 RMS= 0.96786E-03 Markov E=    -401.4619347     t=   397861.0
Qu     100426 E=     5855.5588309062 steps= 1219 RMS= 0.57264E-03 Markov E=    -401.4619347     t=   397865.6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     100427 E=     -401.4619940269 steps=  469 RMS= 0.98290E-03 Markov E=    -401.4619347     t=   397866.9
Qu     100428 E=     -388.3074471589 steps=  825 RMS= 0.85459E-03 Markov E=    -401.4619940     t=   397869.7
Qu     100429 E=     -384.9599501494 steps=  712 RMS= 0.81233E-03 Markov E=    -401.4619940     t=   397872.0
Qu     100430 E=     -396.2927950762 steps=  630 RMS= 0.87291E-03 Markov E=    -401.4619940     t=   397874.0
Qu     100431 E=     -400.5955933182 steps=  385 RMS= 0.98826E-03 Markov E=    -401.4619940     t=   397875.0
Qu     100432 E=     -389.5844020719 steps= 1007 RMS= 0.77692E-03 Markov E=    -401.4619940     t=   397878.7
Qu     100433 E=     -378.8746782784 steps=  634 RMS= 0.86408E-03 Markov E=    -401.4619940     t=   397880.7
Qu     100434 E=     -393.8974992542 steps=  927 RMS= 0.63182E-03 Markov E=    -401.4619940     t=   397883.9
Qu     100435 E=     -376.0479935380 steps=  573 RMS= 0.97137E-03 Markov E=    -401.4619940     t=   397885.7
Qu     100436 E=     -400.5956346962 steps=  575 RMS= 0.93935E-03 Markov E=    -401.4619940     t=   397887.5
Qu     100437 E=     -390.2300431206 steps=  495 RMS= 0.79022E-03 Markov E=    -401.4619940     t=   397889.0
Qu     100438 E=     -381.5180256690 steps=  805 RMS= 0.87566E-03 Markov E=    -401.4619940     t=   397891.8
Qu     100439 E=     -384.6410884677 steps=  762 RMS= 0.98356E-03 Markov E=    -401.4619940     t=   397894.3
Qu     100440 E=     -380.9207753220 steps=  633 RMS= 0.93696E-03 Markov E=    -401.4619940     t=   397896.4
Qu     100441 E=     -392.4332064368 steps=  724 RMS= 0.73805E-03 Markov E=    -401.4619940     t=   397898.9
Qu     100442 E=     -385.7991300544 steps=  718 RMS= 0.92193E-03 Markov E=    -401.4619940     t=   397901.3
Qu     100443 E=     -382.2890773638 steps=  806 RMS= 0.92398E-03 Markov E=    -401.4619940     t=   397904.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100444  did not converge
Qu     100444 E=     -376.7716920323 steps=  996 RMS=  811.70     Markov E=    -401.4619940     t=   397907.3
Qu     100445 E=     -396.3391036482 steps=  822 RMS= 0.89969E-03 Markov E=    -401.4619940     t=   397910.1
Qu     100446 E=     -377.7342940228 steps=  792 RMS= 0.75408E-03 Markov E=    -401.4619940     t=   397912.8
Qu     100447 E=     -379.2188684169 steps=  839 RMS= 0.64988E-03 Markov E=    -401.4619940     t=   397915.6
Qu     100448 E=     -391.5545020563 steps=  756 RMS= 0.86985E-03 Markov E=    -401.4619940     t=   397918.2
Qu     100449 E=     -378.4800279171 steps=  669 RMS= 0.90263E-03 Markov E=    -401.4619940     t=   397920.3
Qu     100450 E=     -385.0024113187 steps=  763 RMS= 0.87974E-03 Markov E=    -401.4619940     t=   397922.9
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     100451 E=     -386.7622841476 steps=  480 RMS= 0.90784E-03 Markov E=    -401.4619940     t=   397924.3
Qu     100452 E=     -388.2358084628 steps=  651 RMS= 0.81417E-03 Markov E=    -401.4619940     t=   397926.4
Qu     100453 E=     -379.3753676101 steps=  852 RMS= 0.82751E-03 Markov E=    -401.4619940     t=   397929.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100454  did not converge
Qu     100454 E=   148767.0777643273 steps= 5619 RMS= 0.17494E-02 Markov E=    -401.4619940     t=   397953.1
Qu     100455 E=     -390.1143373064 steps=  774 RMS= 0.82734E-03 Markov E=    -401.4619940     t=   397955.7
Qu     100456 E=     -391.0464047597 steps=  692 RMS= 0.85296E-03 Markov E=    -401.4619940     t=   397957.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100457  did not converge
Qu     100457 E=     -386.2905278425 steps=  992 RMS= 0.33215E-01 Markov E=    -401.4619940     t=   397961.5
Qu     100458 E=     -401.4620131135 steps=  419 RMS= 0.70457E-03 Markov E=    -401.4619940     t=   397962.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100459  did not converge
Qu     100459 E=  1820089.2818195330 steps= 9714 RMS= 0.66012E-02 Markov E=    -401.4620131     t=   398006.5
Qu     100460 E=     -390.3372093930 steps=  654 RMS= 0.87098E-03 Markov E=    -401.4620131     t=   398008.7
Qu     100461 E=     -394.0626292363 steps=  930 RMS= 0.97870E-03 Markov E=    -401.4620131     t=   398012.0
Qu     100462 E=   148765.6482060461 steps= 4917 RMS= 0.82038E-03 Markov E=    -401.4620131     t=   398032.4
Qu     100463 E=     3314.4894720252 steps= 1020 RMS= 0.75646E-03 Markov E=    -401.4620131     t=   398036.1
Qu     100464 E=     -378.3215774588 steps=  624 RMS= 0.89951E-03 Markov E=    -401.4620131     t=   398038.0
Qu     100465 E=     -395.2926969947 steps=  816 RMS= 0.92770E-03 Markov E=    -401.4620131     t=   398040.9
Qu     100466 E=     -373.9755177603 steps=  779 RMS= 0.98893E-03 Markov E=    -401.4620131     t=   398043.5
Qu     100467 E=     -393.4972263685 steps=  495 RMS= 0.96810E-03 Markov E=    -401.4620131     t=   398044.9
Qu     100468 E=     -389.9057336659 steps=  673 RMS= 0.74934E-03 Markov E=    -401.4620131     t=   398047.1
Qu     100469 E=     -401.4620284631 steps= 1041 RMS= 0.99790E-03 Markov E=    -401.4620131     t=   398050.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100470  did not converge
Qu     100470 E=     -377.3313687324 steps=  990 RMS= 0.80758E-02 Markov E=    -401.4620285     t=   398054.5
Qu     100471 E=     -376.7344495414 steps=  859 RMS= 0.91443E-03 Markov E=    -401.4620285     t=   398057.4
Qu     100472 E=     -385.3379669379 steps=  709 RMS= 0.97447E-03 Markov E=    -401.4620285     t=   398059.6
Qu     100473 E=     -400.0488087628 steps=  683 RMS= 0.79289E-03 Markov E=    -401.4620285     t=   398061.9
Qu     100474 E=     -396.2928081319 steps=  462 RMS= 0.96008E-03 Markov E=    -401.4620285     t=   398063.2
Qu     100475 E=     -383.7972984858 steps=  482 RMS= 0.93743E-03 Markov E=    -401.4620285     t=   398064.6
Qu     100476 E=     -388.7579281067 steps= 1094 RMS= 0.61605E-03 Markov E=    -401.4620285     t=   398068.4
Qu     100477 E=     -369.9782585618 steps=  825 RMS= 0.85043E-03 Markov E=    -401.4620285     t=   398071.3
Qu     100478 E=     -381.4188319753 steps=  876 RMS= 0.92421E-03 Markov E=    -401.4620285     t=   398074.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100479  did not converge
Qu     100479 E=     -385.4777826778 steps=  995 RMS= 0.44691E-01 Markov E=    -401.4620285     t=   398077.9
Qu     100480 E=     -382.5537429783 steps=  669 RMS= 0.95203E-03 Markov E=    -401.4620285     t=   398080.1
Qu     100481 E=     -389.1107426612 steps=  574 RMS= 0.93669E-03 Markov E=    -401.4620285     t=   398081.9
Qu     100482 E=     2103.3201195243 steps=  857 RMS= 0.89446E-03 Markov E=    -401.4620285     t=   398084.9
Qu     100483 E=     -399.8917981439 steps=  781 RMS= 0.84047E-03 Markov E=    -401.4620285     t=   398087.5
Qu     100484 E=     -391.3213567934 steps= 1553 RMS= 0.97213E-03 Markov E=    -401.4620285     t=   398093.4
Qu     100485 E=     -401.4620188028 steps=  490 RMS= 0.91460E-03 Markov E=    -401.4620285     t=   398094.8
Qu     100486 E=     -387.2288744133 steps= 1122 RMS= 0.58444E-03 Markov E=    -401.4620188     t=   398098.8
Qu     100487 E=     -386.6390572786 steps=  733 RMS= 0.48866E-03 Markov E=    -401.4620188     t=   398101.2
Qu     100488 E=     -396.2928024470 steps=  553 RMS= 0.86484E-03 Markov E=    -401.4620188     t=   398102.9
Qu     100489 E=     -384.0557879326 steps= 1091 RMS= 0.89979E-03 Markov E=    -401.4620188     t=   398106.8
Qu     100490 E=     -394.7195630812 steps=  868 RMS= 0.79257E-03 Markov E=    -401.4620188     t=   398109.8
Qu     100491 E=     -389.5945703894 steps=  680 RMS= 0.83245E-03 Markov E=    -401.4620188     t=   398112.1
Qu     100492 E=     -379.4466140911 steps=  742 RMS= 0.98275E-03 Markov E=    -401.4620188     t=   398114.6
Qu     100493 E=     -382.9617138490 steps= 1002 RMS= 0.83063E-03 Markov E=    -401.4620188     t=   398118.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100494  did not converge
Qu     100494 E=     -385.8273666906 steps=  996 RMS=  56155.     Markov E=    -401.4620188     t=   398121.6
Qu     100495 E=     -387.9890133763 steps=  635 RMS= 0.97103E-03 Markov E=    -401.4620188     t=   398123.6
Qu     100496 E=     -390.7174685650 steps=  939 RMS= 0.71748E-03 Markov E=    -401.4620188     t=   398126.9
Qu     100497 E=     -390.3868589303 steps=  597 RMS= 0.88121E-03 Markov E=    -401.4620188     t=   398128.8
Qu     100498 E=     -374.8934977491 steps=  645 RMS= 0.79484E-03 Markov E=    -401.4620188     t=   398130.9
Qu     100499 E=     -373.5662577888 steps=  627 RMS= 0.70182E-03 Markov E=    -401.4620188     t=   398132.9
Qu     100500 E=     -381.5266154792 steps= 1236 RMS= 0.80231E-03 Markov E=    -401.4620188     t=   398137.4
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     100501 E=     -385.3612173467 steps=  840 RMS= 0.94850E-03 Markov E=    -401.4620188     t=   398140.2
Qu     100502 E=     -396.8194949423 steps=  631 RMS= 0.96982E-03 Markov E=    -401.4620188     t=   398142.3
Qu     100503 E=     -401.4620255803 steps=  445 RMS= 0.78754E-03 Markov E=    -401.4620188     t=   398143.5
Qu     100504 E=     -389.3246819967 steps=  712 RMS= 0.90852E-03 Markov E=    -401.4620256     t=   398145.8
Qu     100505 E=     -393.7971842189 steps=  909 RMS= 0.90033E-03 Markov E=    -401.4620256     t=   398148.9
Qu     100506 E=     -382.7419978631 steps=  976 RMS= 0.83744E-03 Markov E=    -401.4620256     t=   398152.2
Qu     100507 E=     -396.2938338798 steps=  502 RMS= 0.58070E-03 Markov E=    -401.4620256     t=   398153.7
Qu     100508 E=     -401.4619900838 steps=  383 RMS= 0.96509E-03 Markov E=    -401.4620256     t=   398154.7
Qu     100509 E=     -389.9022902623 steps= 1141 RMS= 0.95589E-03 Markov E=    -401.4619901     t=   398158.7
Qu     100510 E=     -385.1947688497 steps=  924 RMS= 0.74204E-03 Markov E=    -401.4619901     t=   398162.0
WARNING - Quench  100511  did not converge
Qu     100511 E=  1024561.0161805010 steps=10000 RMS=  4.0184     Markov E=    -401.4619901     t=   398205.7
Qu     100512 E=     -388.0455842679 steps=  745 RMS= 0.54218E-03 Markov E=    -401.4619901     t=   398208.2
Qu     100513 E=     -385.9793582429 steps=  580 RMS= 0.75149E-03 Markov E=    -401.4619901     t=   398210.0
Qu     100514 E=     3320.6536121351 steps=  877 RMS= 0.78526E-03 Markov E=    -401.4619901     t=   398213.1
Qu     100515 E=     -380.6316575246 steps=  768 RMS= 0.78797E-03 Markov E=    -401.4619901     t=   398215.7
Qu     100516 E=     -385.8860209337 steps=  396 RMS= 0.98784E-03 Markov E=    -401.4619901     t=   398216.7
Qu     100517 E=     -385.5236446050 steps=  854 RMS= 0.76761E-03 Markov E=    -401.4619901     t=   398219.7
Qu     100518 E=     -396.2943205580 steps=  632 RMS= 0.74621E-03 Markov E=    -401.4619901     t=   398221.7
Qu     100519 E=     -382.6848105843 steps=  907 RMS= 0.76115E-03 Markov E=    -401.4619901     t=   398225.4
Qu     100520 E=     -386.5781806965 steps=  981 RMS= 0.74560E-03 Markov E=    -401.4619901     t=   398229.7
Qu     100521 E=     -387.1684039890 steps=  497 RMS= 0.83071E-03 Markov E=    -401.4619901     t=   398231.4
Qu     100522 E=     -385.9170446392 steps=  827 RMS= 0.85848E-03 Markov E=    -401.4619901     t=   398234.9
Qu     100523 E=     -388.6577669891 steps= 1173 RMS= 0.99594E-03 Markov E=    -401.4619901     t=   398240.0
Qu     100524 E=     -388.3510188007 steps=  600 RMS= 0.77884E-03 Markov E=    -401.4619901     t=   398242.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100525  did not converge
Qu     100525 E=     -379.1153970777 steps=  990 RMS= 0.39653     Markov E=    -401.4619901     t=   398246.5
Qu     100526 E=     -391.8374260549 steps=  724 RMS= 0.84741E-03 Markov E=    -401.4619901     t=   398249.4
Qu     100527 E=     -380.3318457892 steps=  960 RMS= 0.83871E-03 Markov E=    -401.4619901     t=   398253.3
Qu     100528 E=     -384.9045425699 steps=  744 RMS= 0.83207E-03 Markov E=    -401.4619901     t=   398256.3
Qu     100529 E=     -387.4405646756 steps=  562 RMS= 0.72490E-03 Markov E=    -401.4619901     t=   398258.4
Qu     100530 E=     3296.7932950217 steps=  896 RMS= 0.95244E-03 Markov E=    -401.4619901     t=   398262.2
WARNING - Quench  100531  did not converge
Qu     100531 E=   600951.0370911954 steps=10000 RMS=  1.2357     Markov E=    -401.4619901     t=   398317.9
Qu     100532 E=     -395.9404237858 steps=  690 RMS= 0.74205E-03 Markov E=    -401.4619901     t=   398320.5
Qu     100533 E=     -394.1597021001 steps=  780 RMS= 0.75655E-03 Markov E=    -401.4619901     t=   398323.6
Qu     100534 E=     -390.6486931750 steps= 1287 RMS= 0.72703E-03 Markov E=    -401.4619901     t=   398329.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100535  did not converge
Qu     100535 E=     -387.4481013510 steps=  993 RMS= 0.12110     Markov E=    -401.4619901     t=   398333.7
Qu     100536 E=     -396.2927389176 steps=  441 RMS= 0.96313E-03 Markov E=    -401.4619901     t=   398335.1
Qu     100537 E=     -396.2926844302 steps=  737 RMS= 0.90214E-03 Markov E=    -401.4619901     t=   398338.0
Qu     100538 E=     -387.0771462438 steps=  661 RMS= 0.98915E-03 Markov E=    -401.4619901     t=   398340.6
Qu     100539 E=     -396.2927943047 steps=  740 RMS= 0.89434E-03 Markov E=    -401.4619901     t=   398343.4
Qu     100540 E=     -387.7640503807 steps=  750 RMS= 0.90735E-03 Markov E=    -401.4619901     t=   398346.0
Qu     100541 E=     -396.2927522609 steps=  669 RMS= 0.80342E-03 Markov E=    -401.4619901     t=   398348.2
Qu     100542 E=     -387.8916770229 steps=  694 RMS= 0.73145E-03 Markov E=    -401.4619901     t=   398350.4
Qu     100543 E=     -385.0624961983 steps=  632 RMS= 0.83052E-03 Markov E=    -401.4619901     t=   398352.5
Qu     100544 E=     -395.8931927577 steps=  835 RMS= 0.73776E-03 Markov E=    -401.4619901     t=   398355.3
Qu     100545 E=     -401.4620029663 steps=  306 RMS= 0.98336E-03 Markov E=    -401.4619901     t=   398356.1
Qu     100546 E=     -384.0177542444 steps=  744 RMS= 0.97787E-03 Markov E=    -401.4620030     t=   398358.6
Qu     100547 E=     -383.4534443354 steps=  800 RMS= 0.91463E-03 Markov E=    -401.4620030     t=   398361.2
Qu     100548 E=     -382.9259408935 steps=  569 RMS= 0.81229E-03 Markov E=    -401.4620030     t=   398363.0
Qu     100549 E=     -396.2926837831 steps=  627 RMS= 0.69996E-03 Markov E=    -401.4620030     t=   398365.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100550  did not converge
Qu     100550 E=     -384.8185091030 steps=  991 RMS= 0.82316E-01 Markov E=    -401.4620030     t=   398368.7
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     100551 E=     -401.4620117359 steps=  435 RMS= 0.98248E-03 Markov E=    -401.4620030     t=   398369.9
Qu     100552 E=     -389.1107651215 steps=  744 RMS= 0.91393E-03 Markov E=    -401.4620117     t=   398372.5
Qu     100553 E=     -388.0153098715 steps=  620 RMS= 0.98535E-03 Markov E=    -401.4620117     t=   398374.4
Qu     100554 E=     2101.4428930792 steps=  718 RMS= 0.97314E-03 Markov E=    -401.4620117     t=   398376.8
Qu     100555 E=     -385.3546330977 steps=  696 RMS= 0.89731E-03 Markov E=    -401.4620117     t=   398379.0
Qu     100556 E=     -391.5544808016 steps=  897 RMS= 0.92249E-03 Markov E=    -401.4620117     t=   398382.2
Qu     100557 E=     -401.4621344066 steps=  678 RMS= 0.73813E-03 Markov E=    -401.4620117     t=   398384.4
Qu     100558 E=     -391.4257618828 steps=  426 RMS= 0.99498E-03 Markov E=    -401.4621344     t=   398385.5
Qu     100559 E=     -376.2939588734 steps=  760 RMS= 0.93207E-03 Markov E=    -401.4621344     t=   398388.1
Qu     100560 E=     -385.9714973248 steps=  784 RMS= 0.98507E-03 Markov E=    -401.4621344     t=   398390.7
Qu     100561 E=     -384.2291589967 steps=  725 RMS= 0.93628E-03 Markov E=    -401.4621344     t=   398393.1
Qu     100562 E=     -399.5562970032 steps=  714 RMS= 0.76630E-03 Markov E=    -401.4621344     t=   398395.5
Qu     100563 E=     -394.8075598191 steps=  509 RMS= 0.83979E-03 Markov E=    -399.5562970     t=   398397.0
Qu     100564 E=     -394.8073752012 steps=  719 RMS= 0.74406E-03 Markov E=    -399.5562970     t=   398399.3
Qu     100565 E=     -399.5563346029 steps=  571 RMS= 0.93476E-03 Markov E=    -399.5562970     t=   398401.1
Qu     100566 E=     -388.2417123639 steps=  498 RMS= 0.83043E-03 Markov E=    -399.5563346     t=   398402.5
Qu     100567 E=     -381.7294790883 steps=  423 RMS= 0.82756E-03 Markov E=    -399.5563346     t=   398403.6
Qu     100568 E=     -400.3074452367 steps=  472 RMS= 0.94163E-03 Markov E=    -399.5563346     t=   398405.0
Qu     100569 E=     -392.4192217873 steps=  633 RMS= 0.70764E-03 Markov E=    -400.3074452     t=   398407.0
Qu     100570 E=   149690.4209294337 steps= 4320 RMS= 0.69840E-03 Markov E=    -400.3074452     t=   398425.2
Qu     100571 E=     -393.9209356126 steps= 1252 RMS= 0.55170E-03 Markov E=    -400.3074452     t=   398429.7
Qu     100572 E=     -402.1589628384 steps=  623 RMS= 0.93703E-03 Markov E=    -400.3074452     t=   398431.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100573  did not converge
Qu     100573 E=  1164273.5131310890 steps= 7329 RMS= 0.81197E-01 Markov E=    -402.1589628     t=   398463.8
Qu     100574 E=     3320.6564971610 steps=  798 RMS= 0.76212E-03 Markov E=    -402.1589628     t=   398466.6
Qu     100575 E=     -402.1588454785 steps=  383 RMS= 0.83737E-03 Markov E=    -402.1589628     t=   398467.6
Qu     100576 E=     -387.1715399868 steps=  682 RMS= 0.96532E-03 Markov E=    -402.1588455     t=   398469.8
Qu     100577 E=     -375.6044351074 steps=  762 RMS= 0.85959E-03 Markov E=    -402.1588455     t=   398472.3
Qu     100578 E=     -388.8091489205 steps=  795 RMS= 0.76114E-03 Markov E=    -402.1588455     t=   398474.9
Qu     100579 E=   149690.2347995075 steps= 4199 RMS= 0.69135E-03 Markov E=    -402.1588455     t=   398493.1
Qu     100580 E=     -390.1825283074 steps=  921 RMS= 0.86729E-03 Markov E=    -402.1588455     t=   398496.2
Qu     100581 E=     -386.2409938084 steps=  884 RMS= 0.55791E-03 Markov E=    -402.1588455     t=   398499.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100582  did not converge
Qu     100582 E=   149688.4352271766 steps= 3797 RMS=  2.3709     Markov E=    -402.1588455     t=   398515.3
Qu     100583 E=     -391.7107547893 steps=  828 RMS= 0.84291E-03 Markov E=    -402.1588455     t=   398518.1
Qu     100584 E=     -402.1589506418 steps=  444 RMS= 0.88708E-03 Markov E=    -402.1588455     t=   398519.4
Qu     100585 E=     -396.5514318262 steps=  649 RMS= 0.87489E-03 Markov E=    -402.1589506     t=   398521.5
Qu     100586 E=     -388.2377910831 steps=  719 RMS= 0.97798E-03 Markov E=    -402.1589506     t=   398523.8
Qu     100587 E=     -385.6685517263 steps=  743 RMS= 0.81389E-03 Markov E=    -402.1589506     t=   398526.3
Qu     100588 E=     -377.3777714205 steps=  685 RMS= 0.85578E-03 Markov E=    -402.1589506     t=   398528.6
Qu     100589 E=     3276.7326028434 steps=  755 RMS= 0.85018E-03 Markov E=    -402.1589506     t=   398531.2
Qu     100590 E=     -384.4329607577 steps=  434 RMS= 0.57272E-03 Markov E=    -402.1589506     t=   398532.4
Qu     100591 E=     -402.1589588578 steps=  426 RMS= 0.82056E-03 Markov E=    -402.1589506     t=   398533.5
Qu     100592 E=     -398.6128195720 steps=  611 RMS= 0.99665E-03 Markov E=    -402.1589589     t=   398535.5
Qu     100593 E=     -390.9436520978 steps=  459 RMS= 0.92754E-03 Markov E=    -402.1589589     t=   398536.8
Qu     100594 E=     -386.4395290951 steps=  654 RMS= 0.92967E-03 Markov E=    -402.1589589     t=   398538.9
WARNING - Quench  100595  did not converge
Qu     100595 E=  1261753.7930563160 steps=10000 RMS=  4.7062     Markov E=    -402.1589589     t=   398581.5
Qu     100596 E=     -381.5964380373 steps=  587 RMS= 0.94740E-03 Markov E=    -402.1589589     t=   398583.3
Qu     100597 E=     -385.9240108894 steps=  868 RMS= 0.90284E-03 Markov E=    -402.1589589     t=   398586.2
Qu     100598 E=     -395.0570257753 steps=  938 RMS= 0.65186E-03 Markov E=    -402.1589589     t=   398589.5
Qu     100599 E=     -396.5166643858 steps=  525 RMS= 0.98793E-03 Markov E=    -402.1589589     t=   398591.0
Qu     100600 E=     -381.3178920562 steps=  619 RMS= 0.78754E-03 Markov E=    -402.1589589     t=   398592.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     100601 E=     -387.1706552549 steps=  634 RMS= 0.97111E-03 Markov E=    -402.1589589     t=   398595.0
Qu     100602 E=     -396.5490976482 steps=  752 RMS= 0.98903E-03 Markov E=    -402.1589589     t=   398597.5
Qu     100603 E=     -386.5877981690 steps=  489 RMS= 0.97899E-03 Markov E=    -402.1589589     t=   398599.0
Qu     100604 E=     -390.6969866202 steps=  918 RMS= 0.70708E-03 Markov E=    -402.1589589     t=   398602.1
Qu     100605 E=     -388.0019174887 steps=  473 RMS= 0.75977E-03 Markov E=    -402.1589589     t=   398603.5
WARNING - Quench  100606  did not converge
Qu     100606 E=  1821951.4583143800 steps=10000 RMS= 0.42096     Markov E=    -402.1589589     t=   398647.2
Qu     100607 E=     -392.4890304841 steps= 1068 RMS= 0.82094E-03 Markov E=    -402.1589589     t=   398650.9
Qu     100608 E=     -402.1589029489 steps=  389 RMS= 0.91586E-03 Markov E=    -402.1589589     t=   398651.9
Qu     100609 E=     -375.9787364708 steps=  776 RMS= 0.97561E-03 Markov E=    -402.1589029     t=   398654.5
Qu     100610 E=     -388.5739352180 steps=  473 RMS= 0.91818E-03 Markov E=    -402.1589029     t=   398655.9
Qu     100611 E=     -391.7107726374 steps=  505 RMS= 0.81756E-03 Markov E=    -402.1589029     t=   398657.4
Qu     100612 E=     -390.1295294598 steps=  801 RMS= 0.84374E-03 Markov E=    -402.1589029     t=   398660.1
Qu     100613 E=     -388.6039814397 steps=  819 RMS= 0.73424E-03 Markov E=    -402.1589029     t=   398662.9
Qu     100614 E=     -387.2007170004 steps=  716 RMS= 0.82622E-03 Markov E=    -402.1589029     t=   398665.3
Qu     100615 E=     -387.2057280579 steps=  524 RMS= 0.86995E-03 Markov E=    -402.1589029     t=   398666.8
Qu     100616 E=     -402.1588731576 steps=  385 RMS= 0.92723E-03 Markov E=    -402.1589029     t=   398667.8
Qu     100617 E=     -391.0856882477 steps=  803 RMS= 0.99913E-03 Markov E=    -402.1588732     t=   398670.5
Qu     100618 E=     -389.0682198544 steps=  859 RMS= 0.98200E-03 Markov E=    -402.1588732     t=   398673.4
Qu     100619 E=     -369.8752432816 steps=  640 RMS= 0.74160E-03 Markov E=    -402.1588732     t=   398675.4
Qu     100620 E=     -390.0668476391 steps=  398 RMS= 0.97833E-03 Markov E=    -402.1588732     t=   398676.5
WARNING - Quench  100621  did not converge
Qu     100621 E=  2583730.2064710870 steps=10000 RMS=  3.5233     Markov E=    -402.1588732     t=   398720.2
Qu     100622 E=     -377.5329638996 steps=  462 RMS= 0.85331E-03 Markov E=    -402.1588732     t=   398721.6
Qu     100623 E=     -394.3599997299 steps=  514 RMS= 0.94887E-03 Markov E=    -402.1588732     t=   398723.1
Qu     100624 E=     -388.2563251729 steps=  834 RMS= 0.99608E-03 Markov E=    -402.1588732     t=   398726.0
Qu     100625 E=     -383.6417303473 steps=  465 RMS= 0.95265E-03 Markov E=    -402.1588732     t=   398727.3
Qu     100626 E=     -381.7397314648 steps=  584 RMS= 0.97825E-03 Markov E=    -402.1588732     t=   398729.1
Qu     100627 E=     -391.7106441584 steps=  569 RMS= 0.93452E-03 Markov E=    -402.1588732     t=   398730.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100628  did not converge
Qu     100628 E=     3975.0942854918 steps=   78 RMS=  71.747     Markov E=    -402.1588732     t=   398731.7
TRP   9 in SEG  1 has undergone CA inversion. IICD=    95
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     100629 E=     -396.5166738527 steps=  436 RMS= 0.92155E-03 Markov E=    -402.1588732     t=   398732.9
Qu     100630 E=     -386.5627383886 steps= 1046 RMS= 0.89271E-03 Markov E=    -402.1588732     t=   398736.6
Qu     100631 E=     -396.4717203361 steps=  588 RMS= 0.86485E-03 Markov E=    -402.1588732     t=   398738.5
Qu     100632 E=     -365.8044432285 steps=  580 RMS= 0.80467E-03 Markov E=    -402.1588732     t=   398740.3
Qu     100633 E=     -397.0491075284 steps=  859 RMS= 0.64312E-03 Markov E=    -402.1588732     t=   398743.3
Qu     100634 E=     -394.3600003528 steps=  445 RMS= 0.66817E-03 Markov E=    -402.1588732     t=   398744.5
Qu     100635 E=     -386.0698270650 steps=  712 RMS= 0.86422E-03 Markov E=    -402.1588732     t=   398746.9
Qu     100636 E=     -389.6064137962 steps=  413 RMS= 0.99797E-03 Markov E=    -402.1588732     t=   398748.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100637  did not converge
Qu     100637 E=     -382.2621913503 steps=  989 RMS=  47.460     Markov E=    -402.1588732     t=   398751.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100638  did not converge
Qu     100638 E=  1661030.8926664090 steps= 9669 RMS= 0.43456E-01 Markov E=    -402.1588732     t=   398793.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100639  did not converge
Qu     100639 E=     -389.0718389527 steps=  987 RMS= 0.96686E-02 Markov E=    -402.1588732     t=   398797.1
Qu     100640 E=     -391.7221893503 steps=  709 RMS= 0.97174E-03 Markov E=    -402.1588732     t=   398799.3
Qu     100641 E=     -391.7107583779 steps=  474 RMS= 0.98117E-03 Markov E=    -402.1588732     t=   398800.7
Qu     100642 E=     3283.1343481396 steps=  695 RMS= 0.81885E-03 Markov E=    -402.1588732     t=   398803.0
Qu     100643 E=     -377.0881628607 steps=  479 RMS= 0.97122E-03 Markov E=    -402.1588732     t=   398804.2
Qu     100644 E=     -390.7441046417 steps=  751 RMS= 0.78711E-03 Markov E=    -402.1588732     t=   398806.7
Qu     100645 E=     -387.2081311167 steps=  740 RMS= 0.72104E-03 Markov E=    -402.1588732     t=   398809.1
Qu     100646 E=     -402.1589349033 steps=  407 RMS= 0.97411E-03 Markov E=    -402.1588732     t=   398810.2
Qu     100647 E=     -388.4208242564 steps=  825 RMS= 0.80134E-03 Markov E=    -402.1589349     t=   398813.1
Qu     100648 E=     -381.5766565514 steps=  677 RMS= 0.78426E-03 Markov E=    -402.1589349     t=   398815.3
Qu     100649 E=     -387.5530808290 steps=  493 RMS= 0.66663E-03 Markov E=    -402.1589349     t=   398816.7
Qu     100650 E=     -388.2236173093 steps=  826 RMS= 0.68288E-03 Markov E=    -402.1589349     t=   398819.4
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     100651 E=     -394.0494699035 steps=  633 RMS= 0.59093E-03 Markov E=    -402.1589349     t=   398821.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     100652 E=     -390.7441305652 steps= 1392 RMS= 0.95861E-03 Markov E=    -402.1589349     t=   398825.8
Qu     100653 E=     -384.8231859246 steps=  784 RMS= 0.81925E-03 Markov E=    -402.1589349     t=   398828.4
Qu     100654 E=     -380.2178145636 steps=  440 RMS= 0.86367E-03 Markov E=    -402.1589349     t=   398829.6
Qu     100655 E=     -390.9877977984 steps=  492 RMS= 0.76014E-03 Markov E=    -402.1589349     t=   398831.0
Qu     100656 E=     -387.7283626623 steps=  516 RMS= 0.84295E-03 Markov E=    -402.1589349     t=   398832.5
Qu     100657 E=     -393.6570637552 steps=  608 RMS= 0.96465E-03 Markov E=    -402.1589349     t=   398834.4
Qu     100658 E=     -378.9696263635 steps=  657 RMS= 0.97202E-03 Markov E=    -402.1589349     t=   398836.6
Qu     100659 E=     -396.5227374212 steps=  530 RMS= 0.76674E-03 Markov E=    -402.1589349     t=   398838.2
Qu     100660 E=     -377.6153130969 steps=  636 RMS= 0.87326E-03 Markov E=    -402.1589349     t=   398840.1
Qu     100661 E=     -402.0506006039 steps=  803 RMS= 0.88238E-03 Markov E=    -402.1589349     t=   398842.7
Qu     100662 E=     -393.5940264390 steps=  437 RMS= 0.92250E-03 Markov E=    -402.0506006     t=   398844.0
Qu     100663 E=     -388.5435305311 steps=  755 RMS= 0.98865E-03 Markov E=    -402.0506006     t=   398846.5
Qu     100664 E=     -387.2766552043 steps= 1185 RMS= 0.91885E-03 Markov E=    -402.0506006     t=   398850.6
Qu     100665 E=     -377.6065589221 steps=  857 RMS= 0.94467E-03 Markov E=    -402.0506006     t=   398853.5
Qu     100666 E=     -396.8641664030 steps=  596 RMS= 0.99167E-03 Markov E=    -402.0506006     t=   398855.3
Qu     100667 E=     -400.7331991920 steps=  564 RMS= 0.99009E-03 Markov E=    -402.0506006     t=   398857.4
Qu     100668 E=     -390.1155928738 steps=  516 RMS= 0.77703E-03 Markov E=    -402.0506006     t=   398859.2
Qu     100669 E=     -391.9207270075 steps=  879 RMS= 0.83411E-03 Markov E=    -402.0506006     t=   398863.0
Qu     100670 E=     -387.0257482812 steps=  584 RMS= 0.79037E-03 Markov E=    -402.0506006     t=   398865.1
Qu     100671 E=     -386.6054354489 steps=  657 RMS= 0.95387E-03 Markov E=    -402.0506006     t=   398867.7
Qu     100672 E=     -402.1589623716 steps=  447 RMS= 0.91821E-03 Markov E=    -402.0506006     t=   398869.1
Qu     100673 E=     -386.2462580308 steps=  479 RMS= 0.87912E-03 Markov E=    -402.1589624     t=   398870.7
Qu     100674 E=     -389.6064554377 steps=  597 RMS= 0.94585E-03 Markov E=    -402.1589624     t=   398872.9
Qu     100675 E=     -390.9050427620 steps=  511 RMS= 0.80992E-03 Markov E=    -402.1589624     t=   398874.7
Qu     100676 E=     -384.1641787089 steps=  677 RMS= 0.85573E-03 Markov E=    -402.1589624     t=   398877.4
Qu     100677 E=     -394.2580219830 steps=  653 RMS= 0.95677E-03 Markov E=    -402.1589624     t=   398879.9
Qu     100678 E=     -392.5061621638 steps=  954 RMS= 0.87474E-03 Markov E=    -402.1589624     t=   398884.0
Qu     100679 E=     -394.3599991291 steps=  463 RMS= 0.54800E-03 Markov E=    -402.1589624     t=   398885.5
Qu     100680 E=     -387.5507410685 steps=  719 RMS= 0.85246E-03 Markov E=    -402.1589624     t=   398888.3
Qu     100681 E=     -402.1589561341 steps=  441 RMS= 0.91233E-03 Markov E=    -402.1589624     t=   398889.6
Qu     100682 E=     -388.1722222578 steps=  734 RMS= 0.83568E-03 Markov E=    -402.1589561     t=   398892.5
Qu     100683 E=     -394.2287614468 steps=  815 RMS= 0.66177E-03 Markov E=    -402.1589561     t=   398895.9
Qu     100684 E=     -391.9207230345 steps=  897 RMS= 0.99056E-03 Markov E=    -402.1589561     t=   398899.6
Qu     100685 E=     -371.6556896897 steps=  778 RMS= 0.93600E-03 Markov E=    -402.1589561     t=   398902.8
Qu     100686 E=     -376.1774549025 steps=  876 RMS= 0.93155E-03 Markov E=    -402.1589561     t=   398906.4
Qu     100687 E=     -391.9207225382 steps=  946 RMS= 0.77042E-03 Markov E=    -402.1589561     t=   398910.5
Qu     100688 E=     -380.1604869852 steps= 1090 RMS= 0.81377E-03 Markov E=    -402.1589561     t=   398915.2
Qu     100689 E=     -385.6180068609 steps=  826 RMS= 0.83571E-03 Markov E=    -402.1589561     t=   398918.4
Qu     100690 E=     -402.1589552319 steps=  374 RMS= 0.89671E-03 Markov E=    -402.1589561     t=   398919.4
Qu     100691 E=     -383.1727375323 steps=  719 RMS= 0.98801E-03 Markov E=    -402.1589552     t=   398922.3
Qu     100692 E=     -385.3562642046 steps=  593 RMS= 0.96496E-03 Markov E=    -402.1589552     t=   398924.4
Qu     100693 E=     -388.3591243748 steps=  673 RMS= 0.74069E-03 Markov E=    -402.1589552     t=   398927.0
Qu     100694 E=     -387.2082434378 steps=  780 RMS= 0.72487E-03 Markov E=    -402.1589552     t=   398930.0
Qu     100695 E=     -396.5166837377 steps=  513 RMS= 0.93249E-03 Markov E=    -402.1589552     t=   398931.7
Qu     100696 E=     -386.3089167444 steps=  775 RMS= 0.77348E-03 Markov E=    -396.5166837     t=   398934.8
Qu     100697 E=     -391.7105461977 steps=  706 RMS= 0.98151E-03 Markov E=    -396.5166837     t=   398937.5
Qu     100698 E=     2981.1735820359 steps= 1214 RMS= 0.95376E-03 Markov E=    -396.5166837     t=   398942.8
Qu     100699 E=     -390.1930846348 steps=  503 RMS= 0.88342E-03 Markov E=    -396.5166837     t=   398944.5
Qu     100700 E=     -394.0217052799 steps=  533 RMS= 0.81657E-03 Markov E=    -396.5166837     t=   398946.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     100701 E=     -386.0952550007 steps=  860 RMS= 0.93020E-03 Markov E=    -394.0217053     t=   398949.8
Qu     100702 E=     -373.3547048731 steps=  890 RMS= 0.64174E-03 Markov E=    -394.0217053     t=   398953.5
Qu     100703 E=     -394.0217099972 steps=  471 RMS= 0.88170E-03 Markov E=    -394.0217053     t=   398955.0
Qu     100704 E=     -389.1275915086 steps=  660 RMS= 0.93445E-03 Markov E=    -394.0217100     t=   398957.5
Qu     100705 E=     -396.5166696713 steps=  478 RMS= 0.91921E-03 Markov E=    -394.0217100     t=   398959.0
Qu     100706 E=     -388.1575800890 steps= 1250 RMS= 0.99379E-03 Markov E=    -396.5166697     t=   398964.5
Qu     100707 E=     -389.6286398624 steps=  755 RMS= 0.93992E-03 Markov E=    -396.5166697     t=   398967.5
Qu     100708 E=     -394.0217370024 steps=  570 RMS= 0.71478E-03 Markov E=    -396.5166697     t=   398969.6
Qu     100709 E=     -396.5166567254 steps=  569 RMS= 0.94349E-03 Markov E=    -396.5166697     t=   398971.6
Qu     100710 E=     -377.2292556633 steps=  797 RMS= 0.90108E-03 Markov E=    -396.5166567     t=   398975.0
Qu     100711 E=     -390.1293682505 steps=  512 RMS= 0.93992E-03 Markov E=    -396.5166567     t=   398976.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100712  did not converge
Qu     100712 E=     -387.5886366909 steps=  996 RMS=  51.101     Markov E=    -396.5166567     t=   398980.9
Qu     100713 E=     -390.7442345146 steps=  866 RMS= 0.56687E-03 Markov E=    -396.5166567     t=   398984.5
Qu     100714 E=     -393.6570674459 steps=  509 RMS= 0.90848E-03 Markov E=    -396.5166567     t=   398986.2
Qu     100715 E=     -391.3426110613 steps=  759 RMS= 0.71608E-03 Markov E=    -396.5166567     t=   398989.3
Qu     100716 E=     -377.2893451306 steps=  668 RMS= 0.98820E-03 Markov E=    -396.5166567     t=   398991.8
Qu     100717 E=     -388.0019183388 steps=  484 RMS= 0.95921E-03 Markov E=    -396.5166567     t=   398993.4
Qu     100718 E=     -396.5166449643 steps=  399 RMS= 0.83593E-03 Markov E=    -396.5166567     t=   398994.5
Qu     100719 E=     -392.5034974598 steps=  849 RMS= 0.81597E-03 Markov E=    -396.5166450     t=   398998.0
Qu     100720 E=     -391.7107490552 steps=  459 RMS= 0.93954E-03 Markov E=    -396.5166450     t=   398999.4
Qu     100721 E=     -396.5166890073 steps=  669 RMS= 0.47498E-03 Markov E=    -396.5166450     t=   399001.9
Qu     100722 E=     -392.0379260931 steps=  531 RMS= 0.69780E-03 Markov E=    -396.5166890     t=   399003.8
Qu     100723 E=     -388.1107577912 steps=  463 RMS= 0.99483E-03 Markov E=    -396.5166890     t=   399005.2
Qu     100724 E=     -386.4400408340 steps=  707 RMS= 0.96093E-03 Markov E=    -396.5166890     t=   399007.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100725  did not converge
Qu     100725 E=     6948.1530274425 steps=  987 RMS= 0.29186     Markov E=    -396.5166890     t=   399012.2
Qu     100726 E=     -388.2345864626 steps=  655 RMS= 0.82209E-03 Markov E=    -396.5166890     t=   399014.7
Qu     100727 E=     -393.6571020833 steps=  671 RMS= 0.53500E-03 Markov E=    -396.5166890     t=   399017.2
Qu     100728 E=     -402.1589668598 steps=  488 RMS= 0.91926E-03 Markov E=    -396.5166890     t=   399018.8
Qu     100729 E=     2098.3256855601 steps=  744 RMS= 0.83075E-03 Markov E=    -402.1589669     t=   399021.8
WARNING - Quench  100730  did not converge
Qu     100730 E=   926687.8551513944 steps=10000 RMS= 0.25083E-01 Markov E=    -402.1589669     t=   399076.3
Qu     100731 E=     -385.1383733835 steps=  495 RMS= 0.99636E-03 Markov E=    -402.1589669     t=   399077.9
Qu     100732 E=     -396.4869189568 steps=  739 RMS= 0.99952E-03 Markov E=    -402.1589669     t=   399080.8
Qu     100733 E=     -391.6830640877 steps=  582 RMS= 0.83094E-03 Markov E=    -402.1589669     t=   399082.9
Qu     100734 E=     -386.1513500433 steps=  754 RMS= 0.99438E-03 Markov E=    -402.1589669     t=   399085.9
Qu     100735 E=     3315.3616481098 steps=  840 RMS= 0.92230E-03 Markov E=    -402.1589669     t=   399089.4
Qu     100736 E=     -389.6064295408 steps=  478 RMS= 0.76548E-03 Markov E=    -402.1589669     t=   399090.9
WARNING - Quench  100737  did not converge
Qu     100737 E=  1006223.6778589490 steps=10000 RMS=  2.6983     Markov E=    -402.1589669     t=   399143.0
Qu     100738 E=     -385.8487928752 steps=  856 RMS= 0.84790E-03 Markov E=    -402.1589669     t=   399146.5
Qu     100739 E=     -383.7122033011 steps=  471 RMS= 0.95452E-03 Markov E=    -402.1589669     t=   399148.0
Qu     100740 E=     -386.1503411519 steps=  719 RMS= 0.73959E-03 Markov E=    -402.1589669     t=   399150.7
Qu     100741 E=     -391.7107392640 steps=  636 RMS= 0.87096E-03 Markov E=    -402.1589669     t=   399153.1
Qu     100742 E=     -384.7646847632 steps=  850 RMS= 0.64016E-03 Markov E=    -402.1589669     t=   399156.5
Qu     100743 E=     -387.0772814096 steps=  555 RMS= 0.99971E-03 Markov E=    -402.1589669     t=   399158.5
Qu     100744 E=     -396.5166201821 steps=  469 RMS= 0.87625E-03 Markov E=    -402.1589669     t=   399160.0
Qu     100745 E=     -385.4876314572 steps=  856 RMS= 0.74541E-03 Markov E=    -402.1589669     t=   399163.5
Qu     100746 E=     -379.1107041215 steps=  814 RMS= 0.82206E-03 Markov E=    -402.1589669     t=   399166.8
Qu     100747 E=     6960.5803458989 steps=  925 RMS= 0.94260E-03 Markov E=    -402.1589669     t=   399170.6
Qu     100748 E=     -391.1473186838 steps=  595 RMS= 0.99533E-03 Markov E=    -402.1589669     t=   399172.8
Qu     100749 E=   147618.0655304793 steps= 4127 RMS= 0.83721E-03 Markov E=    -402.1589669     t=   399194.4
Qu     100750 E=     -385.5278469586 steps=  487 RMS= 0.95862E-03 Markov E=    -402.1589669     t=   399196.0
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     100751 E=     -380.0283628293 steps=  747 RMS= 0.97830E-03 Markov E=    -402.1589669     t=   399198.9
Qu     100752 E=     -379.1291721583 steps=  507 RMS= 0.77533E-03 Markov E=    -402.1589669     t=   399200.4
Qu     100753 E=     -380.0283477934 steps=  617 RMS= 0.93482E-03 Markov E=    -402.1589669     t=   399202.4
Qu     100754 E=     -397.2259891298 steps=  623 RMS= 0.88048E-03 Markov E=    -402.1589669     t=   399204.4
Qu     100755 E=     -387.6955213510 steps=  681 RMS= 0.72245E-03 Markov E=    -402.1589669     t=   399206.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100756  did not converge
Qu     100756 E=     -386.0394710279 steps=  991 RMS=  93217.     Markov E=    -402.1589669     t=   399210.1
Qu     100757 E=     -390.1198431279 steps=  974 RMS= 0.90627E-03 Markov E=    -402.1589669     t=   399213.5
Qu     100758 E=     -387.8168318956 steps=  617 RMS= 0.84800E-03 Markov E=    -402.1589669     t=   399215.4
Qu     100759 E=     -391.7134103148 steps=  770 RMS= 0.72500E-03 Markov E=    -402.1589669     t=   399218.0
Qu     100760 E=     -396.5166547831 steps=  452 RMS= 0.89175E-03 Markov E=    -402.1589669     t=   399219.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100761  did not converge
Qu     100761 E=     -379.4951086764 steps=  984 RMS=  4.1884     Markov E=    -402.1589669     t=   399222.6
Qu     100762 E=     -391.7107576823 steps=  604 RMS= 0.96162E-03 Markov E=    -402.1589669     t=   399224.5
Qu     100763 E=     -387.9567107304 steps=  726 RMS= 0.68823E-03 Markov E=    -402.1589669     t=   399226.8
Qu     100764 E=     -383.1036702591 steps=  730 RMS= 0.86897E-03 Markov E=    -402.1589669     t=   399229.2
Qu     100765 E=     -384.4329582188 steps=  424 RMS= 0.91228E-03 Markov E=    -402.1589669     t=   399230.3
Qu     100766 E=     -389.6064430947 steps=  599 RMS= 0.89938E-03 Markov E=    -402.1589669     t=   399232.2
Qu     100767 E=     -391.7107445699 steps=  489 RMS= 0.85435E-03 Markov E=    -402.1589669     t=   399233.6
Qu     100768 E=   148765.9641057948 steps= 6245 RMS= 0.97882E-03 Markov E=    -402.1589669     t=   399259.5
Qu     100769 E=     -392.6173842404 steps=  847 RMS= 0.95573E-03 Markov E=    -402.1589669     t=   399262.3
Qu     100770 E=     2954.5553384216 steps=  672 RMS= 0.96255E-03 Markov E=    -402.1589669     t=   399264.5
Qu     100771 E=     -401.2731888837 steps=  602 RMS= 0.92363E-03 Markov E=    -402.1589669     t=   399266.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100772  did not converge
Qu     100772 E=   926422.6829010965 steps= 5901 RMS= 0.78172E-02 Markov E=    -402.1589669     t=   399292.6
Qu     100773 E=     -387.2400813053 steps=  730 RMS= 0.90883E-03 Markov E=    -402.1589669     t=   399295.0
Qu     100774 E=     -396.5166514754 steps=  723 RMS= 0.99370E-03 Markov E=    -402.1589669     t=   399297.4
Qu     100775 E=     -364.5309850516 steps=  963 RMS= 0.84954E-03 Markov E=    -402.1589669     t=   399300.9
Qu     100776 E=     -384.8271190513 steps=  607 RMS= 0.95498E-03 Markov E=    -402.1589669     t=   399302.8
Qu     100777 E=     -384.6116625429 steps=  978 RMS= 0.97054E-03 Markov E=    -402.1589669     t=   399306.3
Qu     100778 E=     -389.3980549196 steps=  679 RMS= 0.82080E-03 Markov E=    -402.1589669     t=   399308.5
Qu     100779 E=     -386.4329520626 steps=  684 RMS= 0.79555E-03 Markov E=    -402.1589669     t=   399310.7
Qu     100780 E=     -390.7439491618 steps=  888 RMS= 0.92807E-03 Markov E=    -402.1589669     t=   399313.7
Qu     100781 E=     -386.9417082038 steps=  805 RMS= 0.94131E-03 Markov E=    -402.1589669     t=   399316.4
Qu     100782 E=     -402.1601326701 steps=  520 RMS= 0.95122E-03 Markov E=    -402.1589669     t=   399317.9
Qu     100783 E=     -400.7337884387 steps=  561 RMS= 0.84441E-03 Markov E=    -402.1601327     t=   399319.6
Qu     100784 E=     -386.1500239464 steps=  765 RMS= 0.61261E-03 Markov E=    -402.1601327     t=   399322.0
Qu     100785 E=     -391.7107539086 steps=  668 RMS= 0.56591E-03 Markov E=    -402.1601327     t=   399324.2
Qu     100786 E=     -382.0986551763 steps=  967 RMS= 0.67083E-03 Markov E=    -402.1601327     t=   399327.4
Qu     100787 E=     -391.7106726082 steps=  463 RMS= 0.86385E-03 Markov E=    -402.1601327     t=   399328.7
Qu     100788 E=     -389.6066718794 steps=  506 RMS= 0.97680E-03 Markov E=    -402.1601327     t=   399330.2
Qu     100789 E=     -390.7477062336 steps=  868 RMS= 0.64073E-03 Markov E=    -402.1601327     t=   399333.1
Qu     100790 E=     -382.6509809285 steps=  633 RMS= 0.67455E-03 Markov E=    -402.1601327     t=   399335.2
Qu     100791 E=     -394.3701606592 steps=  811 RMS= 0.82575E-03 Markov E=    -402.1601327     t=   399338.0
Qu     100792 E=     -387.8423719894 steps=  678 RMS= 0.70422E-03 Markov E=    -402.1601327     t=   399340.1
Qu     100793 E=     -389.6064216264 steps=  441 RMS= 0.71910E-03 Markov E=    -402.1601327     t=   399341.3
Qu     100794 E=     -389.4978688822 steps=  359 RMS= 0.55523E-03 Markov E=    -402.1601327     t=   399342.2
Qu     100795 E=     -396.5166744610 steps=  487 RMS= 0.91746E-03 Markov E=    -402.1601327     t=   399343.6
Qu     100796 E=     -402.1589069207 steps=  375 RMS= 0.86627E-03 Markov E=    -402.1601327     t=   399344.6
Qu     100797 E=     -374.8440855324 steps=  608 RMS= 0.88124E-03 Markov E=    -402.1589069     t=   399346.4
Qu     100798 E=     -385.5767975003 steps=  783 RMS= 0.69296E-03 Markov E=    -402.1589069     t=   399348.9
Qu     100799 E=     -402.1621202859 steps=  579 RMS= 0.65163E-03 Markov E=    -402.1589069     t=   399350.7
Qu     100800 E=     -375.6944227528 steps=  768 RMS= 0.97365E-03 Markov E=    -402.1621203     t=   399353.1
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     100801 E=     -402.1589654149 steps=  556 RMS= 0.88393E-03 Markov E=    -402.1621203     t=   399354.9
Qu     100802 E=     -396.5166838967 steps=  470 RMS= 0.79127E-03 Markov E=    -402.1589654     t=   399356.2
Qu     100803 E=     -382.8016852320 steps=  960 RMS= 0.90098E-03 Markov E=    -402.1589654     t=   399359.6
Qu     100804 E=     -389.5238838918 steps=  840 RMS= 0.84533E-03 Markov E=    -402.1589654     t=   399362.6
Qu     100805 E=     -391.7107042576 steps=  629 RMS= 0.77224E-03 Markov E=    -402.1589654     t=   399364.6
Qu     100806 E=     -402.1589594211 steps=  405 RMS= 0.77622E-03 Markov E=    -402.1589654     t=   399365.6
Qu     100807 E=     -396.5167436804 steps=  518 RMS= 0.86018E-03 Markov E=    -402.1589594     t=   399367.1
Qu     100808 E=     -402.1589425549 steps=  385 RMS= 0.91887E-03 Markov E=    -402.1589594     t=   399368.1
Qu     100809 E=     -390.7085427222 steps=  979 RMS= 0.84260E-03 Markov E=    -402.1589426     t=   399371.5
Qu     100810 E=     -389.6064441174 steps=  434 RMS= 0.95090E-03 Markov E=    -402.1589426     t=   399372.7
Qu     100811 E=     -396.5166678444 steps=  519 RMS= 0.98181E-03 Markov E=    -402.1589426     t=   399374.2
Qu     100812 E=     -395.7846746474 steps=  567 RMS= 0.94419E-03 Markov E=    -402.1589426     t=   399376.0
Qu     100813 E=     3288.5037918030 steps=  779 RMS= 0.81610E-03 Markov E=    -402.1589426     t=   399378.5
Qu     100814 E=     -387.4442222121 steps=  818 RMS= 0.93934E-03 Markov E=    -402.1589426     t=   399381.2
Qu     100815 E=     -391.5659768858 steps=  762 RMS= 0.98121E-03 Markov E=    -402.1589426     t=   399383.7
Qu     100816 E=     -380.9662445659 steps=  752 RMS= 0.64412E-03 Markov E=    -402.1589426     t=   399386.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100817  did not converge
Qu     100817 E=     -381.4028620449 steps=  996 RMS=  25.882     Markov E=    -402.1589426     t=   399389.7
Qu     100818 E=     -402.1589407058 steps=  404 RMS= 0.88299E-03 Markov E=    -402.1589426     t=   399390.7
Qu     100819 E=     -380.5764434059 steps=  872 RMS= 0.98790E-03 Markov E=    -402.1589407     t=   399393.7
Qu     100820 E=     -396.5166965144 steps=  777 RMS= 0.91550E-03 Markov E=    -402.1589407     t=   399396.4
Qu     100821 E=     2099.5944578550 steps=  584 RMS= 0.90746E-03 Markov E=    -402.1589407     t=   399398.2
Qu     100822 E=     -389.6064571349 steps=  510 RMS= 0.84041E-03 Markov E=    -402.1589407     t=   399399.6
Qu     100823 E=     -391.7106773319 steps=  659 RMS= 0.83317E-03 Markov E=    -402.1589407     t=   399401.8
Qu     100824 E=     -387.5459688966 steps=  906 RMS= 0.67845E-03 Markov E=    -402.1589407     t=   399404.9
Qu     100825 E=     -390.1438063791 steps=  845 RMS= 0.70603E-03 Markov E=    -402.1589407     t=   399407.7
Qu     100826 E=     -396.5166821208 steps=  440 RMS= 0.73251E-03 Markov E=    -402.1589407     t=   399409.0
Qu     100827 E=     -386.2408848004 steps=  817 RMS= 0.95154E-03 Markov E=    -402.1589407     t=   399411.8
Qu     100828 E=     -391.7106457291 steps=  639 RMS= 0.97537E-03 Markov E=    -402.1589407     t=   399413.8
Qu     100829 E=     -385.6285212041 steps=  714 RMS= 0.81119E-03 Markov E=    -402.1589407     t=   399416.2
Qu     100830 E=     -402.1589655741 steps=  467 RMS= 0.89918E-03 Markov E=    -402.1589407     t=   399417.5
Qu     100831 E=     3285.0609419436 steps=  738 RMS= 0.94602E-03 Markov E=    -402.1589656     t=   399419.9
Qu     100832 E=     -391.7107537004 steps=  764 RMS= 0.85597E-03 Markov E=    -402.1589656     t=   399422.5
Qu     100833 E=     -391.7107608574 steps=  526 RMS= 0.98410E-03 Markov E=    -402.1589656     t=   399424.0
Qu     100834 E=     -389.8804483763 steps=  576 RMS= 0.93810E-03 Markov E=    -402.1589656     t=   399425.8
Qu     100835 E=     -377.2461742793 steps=  703 RMS= 0.52525E-03 Markov E=    -402.1589656     t=   399428.0
Qu     100836 E=     -396.2928231721 steps= 1100 RMS= 0.75046E-03 Markov E=    -402.1589656     t=   399432.0
Qu     100837 E=     -402.1589612616 steps=  509 RMS= 0.69540E-03 Markov E=    -402.1589656     t=   399433.5
Qu     100838 E=     -386.1520635307 steps=  774 RMS= 0.86280E-03 Markov E=    -402.1589613     t=   399436.0
Qu     100839 E=     -384.4329411226 steps=  459 RMS= 0.92169E-03 Markov E=    -402.1589613     t=   399437.3
Qu     100840 E=     -391.7106546240 steps=  583 RMS= 0.94719E-03 Markov E=    -402.1589613     t=   399439.1
Qu     100841 E=     -396.5166871403 steps=  625 RMS= 0.83913E-03 Markov E=    -402.1589613     t=   399441.1
Qu     100842 E=     -391.7107423928 steps=  660 RMS= 0.83381E-03 Markov E=    -402.1589613     t=   399443.2
Qu     100843 E=     -384.7897841594 steps= 1149 RMS= 0.58889E-03 Markov E=    -402.1589613     t=   399447.2
Qu     100844 E=     -402.1589387232 steps=  396 RMS= 0.98193E-03 Markov E=    -402.1589613     t=   399448.3
Qu     100845 E=     -396.5166256873 steps=  463 RMS= 0.95374E-03 Markov E=    -402.1589387     t=   399449.6
Qu     100846 E=     -383.1799098327 steps= 1369 RMS= 0.95476E-03 Markov E=    -402.1589387     t=   399454.7
Qu     100847 E=     -383.5469544474 steps=  556 RMS= 0.93623E-03 Markov E=    -402.1589387     t=   399456.4
Qu     100848 E=     -389.6064184008 steps=  426 RMS= 0.95367E-03 Markov E=    -402.1589387     t=   399457.7
Qu     100849 E=     2102.5480465016 steps=  867 RMS= 0.94790E-03 Markov E=    -402.1589387     t=   399461.5
Qu     100850 E=     -396.5281321934 steps=  750 RMS= 0.78205E-03 Markov E=    -402.1589387     t=   399464.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     100851 E=     -394.9694701065 steps=  929 RMS= 0.94282E-03 Markov E=    -402.1589387     t=   399468.6
Qu     100852 E=     -387.6609388266 steps=  915 RMS= 0.78838E-03 Markov E=    -402.1589387     t=   399472.4
Qu     100853 E=     -386.2409476334 steps=  777 RMS= 0.97081E-03 Markov E=    -402.1589387     t=   399475.5
Qu     100854 E=     -386.1912500223 steps=  805 RMS= 0.96970E-03 Markov E=    -402.1589387     t=   399478.7
Qu     100855 E=     -381.2685543491 steps=  674 RMS= 0.99592E-03 Markov E=    -402.1589387     t=   399481.3
Qu     100856 E=     -387.2395775488 steps=  655 RMS= 0.87837E-03 Markov E=    -402.1589387     t=   399483.7
Qu     100857 E=     -392.4889556408 steps=  912 RMS= 0.86924E-03 Markov E=    -402.1589387     t=   399487.6
Qu     100858 E=     -396.5166902953 steps=  642 RMS= 0.64021E-03 Markov E=    -402.1589387     t=   399490.0
Qu     100859 E=     -395.6752278715 steps=  470 RMS= 0.89813E-03 Markov E=    -402.1589387     t=   399491.5
Qu     100860 E=     -389.8931204342 steps=  787 RMS= 0.75813E-03 Markov E=    -402.1589387     t=   399494.6
Qu     100861 E=     -396.5166473297 steps=  684 RMS= 0.73947E-03 Markov E=    -402.1589387     t=   399497.2
Qu     100862 E=     -387.2053262534 steps=  663 RMS= 0.99477E-03 Markov E=    -402.1589387     t=   399499.7
Qu     100863 E=     -402.1588764046 steps=  399 RMS= 0.90306E-03 Markov E=    -402.1589387     t=   399500.9
Qu     100864 E=     -396.5166873088 steps=  523 RMS= 0.85733E-03 Markov E=    -402.1588764     t=   399502.6
Qu     100865 E=     -396.5166848430 steps=  583 RMS= 0.78905E-03 Markov E=    -402.1588764     t=   399504.8
Qu     100866 E=     -390.0104702102 steps=  551 RMS= 0.89256E-03 Markov E=    -402.1588764     t=   399506.7
Qu     100867 E=     -388.3959828641 steps=  676 RMS= 0.86497E-03 Markov E=    -402.1588764     t=   399509.2
Qu     100868 E=     -389.6064481325 steps=  530 RMS= 0.87637E-03 Markov E=    -402.1588764     t=   399511.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100869  did not converge
Qu     100869 E=   151290.5324461787 steps= 4214 RMS= 0.14287E-02 Markov E=    -402.1588764     t=   399532.5
Qu     100870 E=     -396.5166879311 steps=  529 RMS= 0.80949E-03 Markov E=    -402.1588764     t=   399534.3
Qu     100871 E=     -396.5166062975 steps=  393 RMS= 0.99597E-03 Markov E=    -402.1588764     t=   399535.4
Qu     100872 E=     -391.7107891589 steps=  572 RMS= 0.45801E-03 Markov E=    -402.1588764     t=   399537.5
Qu     100873 E=     -392.4944282058 steps=  867 RMS= 0.82667E-03 Markov E=    -402.1588764     t=   399541.0
Qu     100874 E=     -396.5166498236 steps=  449 RMS= 0.98054E-03 Markov E=    -402.1588764     t=   399542.4
Qu     100875 E=     -396.5166697352 steps=  485 RMS= 0.93616E-03 Markov E=    -402.1588764     t=   399544.0
Qu     100876 E=     -402.1589508580 steps=  405 RMS= 0.69720E-03 Markov E=    -402.1588764     t=   399545.2
Qu     100877 E=     -386.6304426125 steps=  559 RMS= 0.93820E-03 Markov E=    -402.1589509     t=   399547.2
Qu     100878 E=     -393.9339826244 steps=  803 RMS= 0.85137E-03 Markov E=    -402.1589509     t=   399550.3
Qu     100879 E=     -386.1528792392 steps=  757 RMS= 0.87717E-03 Markov E=    -402.1589509     t=   399553.2
Qu     100880 E=     -382.8016584182 steps=  724 RMS= 0.81286E-03 Markov E=    -402.1589509     t=   399556.1
Qu     100881 E=     -391.7107428365 steps=  698 RMS= 0.74916E-03 Markov E=    -402.1589509     t=   399558.7
Qu     100882 E=     -396.5166840797 steps=  579 RMS= 0.83154E-03 Markov E=    -402.1589509     t=   399560.8
Qu     100883 E=     -386.2409702925 steps=  635 RMS= 0.63729E-03 Markov E=    -402.1589509     t=   399563.1
Qu     100884 E=     -389.6063974642 steps=  503 RMS= 0.94410E-03 Markov E=    -402.1589509     t=   399564.8
Qu     100885 E=     -402.1588152582 steps=  352 RMS= 0.91361E-03 Markov E=    -402.1589509     t=   399565.7
Qu     100886 E=     -388.9402272216 steps=  945 RMS= 0.65220E-03 Markov E=    -402.1588153     t=   399569.6
Qu     100887 E=     -388.8885802976 steps=  765 RMS= 0.90547E-03 Markov E=    -402.1588153     t=   399572.6
Qu     100888 E=     -385.1582244656 steps=  728 RMS= 0.79104E-03 Markov E=    -402.1588153     t=   399575.5
Qu     100889 E=     -378.8240016320 steps=  779 RMS= 0.92273E-03 Markov E=    -402.1588153     t=   399578.6
Qu     100890 E=     -396.5167057912 steps=  761 RMS= 0.90144E-03 Markov E=    -402.1588153     t=   399581.6
Qu     100891 E=     -388.7936300633 steps=  868 RMS= 0.75161E-03 Markov E=    -402.1588153     t=   399585.1
Qu     100892 E=     -386.4806849501 steps=  793 RMS= 0.88729E-03 Markov E=    -402.1588153     t=   399588.2
Qu     100893 E=     -385.9205880298 steps=  793 RMS= 0.81380E-03 Markov E=    -402.1588153     t=   399591.3
Qu     100894 E=     -396.5166706555 steps=  481 RMS= 0.99372E-03 Markov E=    -402.1588153     t=   399592.9
Qu     100895 E=     -402.1589348913 steps=  495 RMS= 0.98057E-03 Markov E=    -402.1588153     t=   399594.5
Qu     100896 E=     6953.7355175533 steps= 1177 RMS= 0.42705E-03 Markov E=    -402.1589349     t=   399599.7
Qu     100897 E=     2106.6637681036 steps=  427 RMS= 0.95212E-03 Markov E=    -402.1589349     t=   399601.0
Qu     100898 E=     -389.6064267602 steps=  462 RMS= 0.89775E-03 Markov E=    -402.1589349     t=   399602.4
Qu     100899 E=     -388.3590756064 steps=  703 RMS= 0.90246E-03 Markov E=    -402.1589349     t=   399605.1
Qu     100900 E=     -402.1589615894 steps=  419 RMS= 0.77218E-03 Markov E=    -402.1589349     t=   399606.4
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     100901 E=     -386.2812505368 steps=  862 RMS= 0.95508E-03 Markov E=    -402.1589616     t=   399609.9
Qu     100902 E=     -391.7107572792 steps=  665 RMS= 0.98152E-03 Markov E=    -402.1589616     t=   399612.5
Qu     100903 E=     -382.1803960446 steps=  940 RMS= 0.80575E-03 Markov E=    -402.1589616     t=   399616.5
Qu     100904 E=     -383.2834988111 steps=  725 RMS= 0.93686E-03 Markov E=    -402.1589616     t=   399619.3
Qu     100905 E=     -386.3872401506 steps=  755 RMS= 0.95786E-03 Markov E=    -402.1589616     t=   399622.4
Qu     100906 E=     -385.5366538188 steps=  690 RMS= 0.88433E-03 Markov E=    -402.1589616     t=   399625.1
Qu     100907 E=     -388.3802920839 steps=  826 RMS= 0.61645E-03 Markov E=    -402.1589616     t=   399628.4
Qu     100908 E=     -373.3287372476 steps=  641 RMS= 0.82089E-03 Markov E=    -402.1589616     t=   399630.8
Qu     100909 E=     -396.9420753519 steps=  489 RMS= 0.91000E-03 Markov E=    -402.1589616     t=   399632.4
Qu     100910 E=     -391.7292322759 steps=  730 RMS= 0.65217E-03 Markov E=    -402.1589616     t=   399635.3
Qu     100911 E=     -390.0567156677 steps=  510 RMS= 0.91110E-03 Markov E=    -402.1589616     t=   399637.0
Qu     100912 E=     -386.2409853706 steps=  516 RMS= 0.69995E-03 Markov E=    -402.1589616     t=   399638.7
Qu     100913 E=     -393.6570599155 steps=  560 RMS= 0.99050E-03 Markov E=    -402.1589616     t=   399640.7
Qu     100914 E=     -380.7705653843 steps=  512 RMS= 0.92314E-03 Markov E=    -402.1589616     t=   399642.4
Qu     100915 E=     -396.5166740160 steps=  721 RMS= 0.75661E-03 Markov E=    -402.1589616     t=   399645.2
Qu     100916 E=     -396.5166850295 steps=  463 RMS= 0.94597E-03 Markov E=    -402.1589616     t=   399646.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100917  did not converge
Qu     100917 E=   605393.4888865207 steps= 7399 RMS= 0.42173E-01 Markov E=    -396.5166850     t=   399687.2
Qu     100918 E=     -394.3603052867 steps=  507 RMS= 0.89342E-03 Markov E=    -396.5166850     t=   399688.8
Qu     100919 E=     -396.5166002553 steps=  378 RMS= 0.90564E-03 Markov E=    -396.5166850     t=   399689.9
Qu     100920 E=     -386.1502057803 steps=  646 RMS= 0.92886E-03 Markov E=    -396.5166003     t=   399692.3
Qu     100921 E=     -390.6896456930 steps=  684 RMS= 0.89413E-03 Markov E=    -396.5166003     t=   399694.9
Qu     100922 E=     -396.5166854289 steps=  478 RMS= 0.82388E-03 Markov E=    -396.5166003     t=   399696.4
Qu     100923 E=     -396.5166048489 steps=  392 RMS= 0.92689E-03 Markov E=    -396.5166854     t=   399697.6
Qu     100924 E=     -394.3360875148 steps=  716 RMS= 0.92428E-03 Markov E=    -396.5166048     t=   399700.4
Qu     100925 E=     -386.2409929747 steps=  939 RMS= 0.72595E-03 Markov E=    -396.5166048     t=   399704.4
Qu     100926 E=     -390.7297812794 steps=  726 RMS= 0.85480E-03 Markov E=    -396.5166048     t=   399707.3
Qu     100927 E=     -393.1035060773 steps=  442 RMS= 0.92612E-03 Markov E=    -396.5166048     t=   399708.6
Qu     100928 E=     -391.7107506180 steps=  588 RMS= 0.78002E-03 Markov E=    -396.5166048     t=   399710.7
Qu     100929 E=     -396.5166485250 steps=  429 RMS= 0.90654E-03 Markov E=    -396.5166048     t=   399712.0
Qu     100930 E=     2978.4120810792 steps=  669 RMS= 0.98433E-03 Markov E=    -396.5166485     t=   399714.6
Qu     100931 E=     -388.8959754945 steps=  836 RMS= 0.87041E-03 Markov E=    -396.5166485     t=   399718.0
Qu     100932 E=     -386.1113176646 steps=  854 RMS= 0.97552E-03 Markov E=    -396.5166485     t=   399721.4
Qu     100933 E=     -388.1107008132 steps=  600 RMS= 0.96215E-03 Markov E=    -396.5166485     t=   399723.6
Qu     100934 E=     -390.0104462152 steps=  413 RMS= 0.87335E-03 Markov E=    -396.5166485     t=   399724.8
Qu     100935 E=     -385.3900182635 steps=  744 RMS= 0.97685E-03 Markov E=    -396.5166485     t=   399727.7
Qu     100936 E=     -396.5166260941 steps=  417 RMS= 0.91304E-03 Markov E=    -396.5166485     t=   399728.9
Qu     100937 E=     -387.3812919620 steps=  571 RMS= 0.84599E-03 Markov E=    -396.5166261     t=   399731.0
Qu     100938 E=     -402.1589165324 steps=  735 RMS= 0.91275E-03 Markov E=    -396.5166261     t=   399733.9
Qu     100939 E=     -382.3292808184 steps=  702 RMS= 0.76179E-03 Markov E=    -402.1589165     t=   399736.7
Qu     100940 E=     -381.8125937667 steps=  602 RMS= 0.75051E-03 Markov E=    -402.1589165     t=   399738.9
Qu     100941 E=     -402.1589440501 steps=  367 RMS= 0.98809E-03 Markov E=    -402.1589165     t=   399739.9
Qu     100942 E=     -396.8092771918 steps=  485 RMS= 0.90102E-03 Markov E=    -402.1589441     t=   399741.5
Qu     100943 E=     -396.4241128387 steps=  964 RMS= 0.83459E-03 Markov E=    -402.1589441     t=   399745.5
Qu     100944 E=     -391.6830665799 steps=  600 RMS= 0.82922E-03 Markov E=    -402.1589441     t=   399747.7
Qu     100945 E=     -402.1589577658 steps=  466 RMS= 0.99731E-03 Markov E=    -402.1589441     t=   399749.2
Qu     100946 E=     -396.5166455932 steps=  583 RMS= 0.99252E-03 Markov E=    -402.1589578     t=   399751.3
Qu     100947 E=     -394.3515291841 steps=  715 RMS= 0.96504E-03 Markov E=    -402.1589578     t=   399754.0
Qu     100948 E=     -396.5165827500 steps=  744 RMS= 0.91614E-03 Markov E=    -402.1589578     t=   399756.9
Qu     100949 E=     -384.3074896164 steps=  588 RMS= 0.96234E-03 Markov E=    -402.1589578     t=   399759.0
Qu     100950 E=     -401.4250587448 steps=  681 RMS= 0.96454E-03 Markov E=    -402.1589578     t=   399761.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     100951 E=     -391.7107383678 steps=  653 RMS= 0.83223E-03 Markov E=    -401.4250587     t=   399764.1
Qu     100952 E=     -391.7106845073 steps=  784 RMS= 0.92918E-03 Markov E=    -401.4250587     t=   399767.3
Qu     100953 E=     -402.1589466642 steps=  394 RMS= 0.88155E-03 Markov E=    -401.4250587     t=   399768.4
Qu     100954 E=     2975.9979177661 steps=  851 RMS= 0.83540E-03 Markov E=    -402.1589467     t=   399772.0
Qu     100955 E=     -402.1588654530 steps=  402 RMS= 0.92145E-03 Markov E=    -402.1589467     t=   399773.2
Qu     100956 E=     -385.4559307319 steps=  521 RMS= 0.97005E-03 Markov E=    -402.1588655     t=   399775.0
Qu     100957 E=     -386.3713035136 steps=  719 RMS= 0.75232E-03 Markov E=    -402.1588655     t=   399777.7
Qu     100958 E=     -394.3599446684 steps=  444 RMS= 0.93691E-03 Markov E=    -402.1588655     t=   399779.1
Qu     100959 E=     -392.0854144998 steps=  747 RMS= 0.85680E-03 Markov E=    -402.1588655     t=   399782.1
Qu     100960 E=     -380.2178628492 steps=  568 RMS= 0.98981E-03 Markov E=    -402.1588655     t=   399783.9
Qu     100961 E=     -380.5973933695 steps=  648 RMS= 0.87146E-03 Markov E=    -402.1588655     t=   399785.9
Qu     100962 E=     -383.1044160363 steps=  683 RMS= 0.79194E-03 Markov E=    -402.1588655     t=   399788.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100963  did not converge
Qu     100963 E=     -387.4949973586 steps=  991 RMS= 0.18965E-01 Markov E=    -402.1588655     t=   399791.8
Qu     100964 E=     -402.1589569992 steps=  833 RMS= 0.82489E-03 Markov E=    -402.1588655     t=   399794.6
Qu     100965 E=     -402.1589462653 steps=  381 RMS= 0.86425E-03 Markov E=    -402.1589570     t=   399795.6
Qu     100966 E=     -389.6065831447 steps=  428 RMS= 0.87257E-03 Markov E=    -402.1589463     t=   399796.8
Qu     100967 E=     -391.7106736655 steps=  444 RMS= 0.87999E-03 Markov E=    -402.1589463     t=   399798.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  100968  did not converge
Qu     100968 E=     -386.9861354132 steps=  989 RMS=  2.0450     Markov E=    -402.1589463     t=   399801.4
Qu     100969 E=     -390.1291004555 steps=  835 RMS= 0.97442E-03 Markov E=    -402.1589463     t=   399804.3
Qu     100970 E=     2108.9517829439 steps=  846 RMS= 0.98579E-03 Markov E=    -402.1589463     t=   399807.4
Qu     100971 E=     -391.9207237509 steps=  895 RMS= 0.65635E-03 Markov E=    -402.1589463     t=   399810.5
Qu     100972 E=     -402.1589633074 steps=  472 RMS= 0.98883E-03 Markov E=    -402.1589463     t=   399811.9
Qu     100973 E=     -396.8751191322 steps=  592 RMS= 0.98195E-03 Markov E=    -402.1589633     t=   399813.7
Qu     100974 E=     -391.7107736397 steps=  511 RMS= 0.88302E-03 Markov E=    -402.1589633     t=   399815.3
Qu     100975 E=     -402.1589629117 steps=  386 RMS= 0.98426E-03 Markov E=    -402.1589633     t=   399816.3
Qu     100976 E=     -402.1588842946 steps=  326 RMS= 0.97802E-03 Markov E=    -402.1589629     t=   399817.1
Qu     100977 E=   149703.2585841522 steps= 4784 RMS= 0.90487E-03 Markov E=    -402.1588843     t=   399837.0
Qu     100978 E=     -390.1713917435 steps=  634 RMS= 0.92381E-03 Markov E=    -402.1588843     t=   399839.0
Qu     100979 E=     -388.1450873767 steps=  760 RMS= 0.94113E-03 Markov E=    -402.1588843     t=   399841.6
Qu     100980 E=     -391.6830583420 steps=  546 RMS= 0.93294E-03 Markov E=    -402.1588843     t=   399843.2
Qu     100981 E=     -396.5165434274 steps=  698 RMS= 0.97206E-03 Markov E=    -402.1588843     t=   399845.5
Qu     100982 E=     -385.3979572694 steps=  619 RMS= 0.73123E-03 Markov E=    -402.1588843     t=   399847.4
Qu     100983 E=     -389.6064490723 steps=  515 RMS= 0.91723E-03 Markov E=    -402.1588843     t=   399848.9
Qu     100984 E=     -378.5578697672 steps=  530 RMS= 0.90757E-03 Markov E=    -402.1588843     t=   399850.4
Qu     100985 E=     -389.6063836472 steps=  406 RMS= 0.97907E-03 Markov E=    -402.1588843     t=   399851.5
Qu     100986 E=     -391.7106926670 steps=  623 RMS= 0.78899E-03 Markov E=    -402.1588843     t=   399853.5
Qu     100987 E=     -390.7514849034 steps=  928 RMS= 0.90700E-03 Markov E=    -402.1588843     t=   399856.6
Qu     100988 E=     -401.4619927837 steps=  323 RMS= 0.83408E-03 Markov E=    -402.1588843     t=   399857.4
Qu     100989 E=     -396.2927168910 steps=  475 RMS= 0.90710E-03 Markov E=    -401.4619928     t=   399858.8
Qu     100990 E=     -389.1107168079 steps=  642 RMS= 0.78275E-03 Markov E=    -401.4619928     t=   399860.8
Qu     100991 E=     -385.1947459014 steps=  705 RMS= 0.76148E-03 Markov E=    -401.4619928     t=   399863.2
Qu     100992 E=     -396.2927894967 steps=  528 RMS= 0.98304E-03 Markov E=    -401.4619928     t=   399864.7
Qu     100993 E=     -401.4625170770 steps=  665 RMS= 0.82200E-03 Markov E=    -401.4619928     t=   399866.9
Qu     100994 E=     -396.2927996041 steps=  485 RMS= 0.77418E-03 Markov E=    -401.4625171     t=   399868.2
Qu     100995 E=     -401.4620302451 steps=  416 RMS= 0.73564E-03 Markov E=    -401.4625171     t=   399869.4
Qu     100996 E=     -396.2926972865 steps=  416 RMS= 0.93854E-03 Markov E=    -401.4620302     t=   399870.5
Qu     100997 E=     -382.6747318629 steps=  629 RMS= 0.99571E-03 Markov E=    -401.4620302     t=   399872.5
Qu     100998 E=     -380.1728606935 steps=  816 RMS= 0.90825E-03 Markov E=    -401.4620302     t=   399875.3
Qu     100999 E=     -401.4619892767 steps=  369 RMS= 0.94745E-03 Markov E=    -401.4620302     t=   399876.2
Qu     101000 E=     -394.3360639010 steps=  405 RMS= 0.77240E-03 Markov E=    -401.4619893     t=   399877.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     101001 E=     -401.4619341089 steps=  332 RMS= 0.85214E-03 Markov E=    -401.4619893     t=   399878.2
Qu     101002 E=     -386.3780934611 steps=  585 RMS= 0.99156E-03 Markov E=    -401.4619341     t=   399880.0
Qu     101003 E=     -385.1946879892 steps=  699 RMS= 0.88139E-03 Markov E=    -401.4619341     t=   399882.3
Qu     101004 E=     -386.9639773233 steps=  877 RMS= 0.95721E-03 Markov E=    -401.4619341     t=   399885.3
Qu     101005 E=     -389.1107199979 steps=  434 RMS= 0.99687E-03 Markov E=    -401.4619341     t=   399886.5
Qu     101006 E=     -387.4403946899 steps=  690 RMS= 0.85372E-03 Markov E=    -401.4619341     t=   399888.7
Qu     101007 E=     -401.4619869280 steps=  340 RMS= 0.98318E-03 Markov E=    -401.4619341     t=   399889.6
Qu     101008 E=     -401.4619206448 steps=  366 RMS= 0.99512E-03 Markov E=    -401.4619869     t=   399890.5
Qu     101009 E=     -387.1846575629 steps=  834 RMS= 0.76659E-03 Markov E=    -401.4619206     t=   399893.4
Qu     101010 E=     -391.5440775521 steps=  676 RMS= 0.79294E-03 Markov E=    -401.4619206     t=   399895.6
Qu     101011 E=     -386.1587562800 steps=  704 RMS= 0.66598E-03 Markov E=    -401.4619206     t=   399897.9
Qu     101012 E=     -401.4620229058 steps=  545 RMS= 0.89515E-03 Markov E=    -401.4619206     t=   399899.5
Qu     101013 E=     -401.4620143216 steps=  486 RMS= 0.90374E-03 Markov E=    -401.4620229     t=   399900.9
Qu     101014 E=     -385.3175869232 steps=  427 RMS= 0.96158E-03 Markov E=    -401.4620143     t=   399902.0
Qu     101015 E=     -380.5390767832 steps=  767 RMS= 0.89667E-03 Markov E=    -401.4620143     t=   399904.4
Qu     101016 E=     -389.1107189398 steps=  566 RMS= 0.94596E-03 Markov E=    -401.4620143     t=   399906.2
Qu     101017 E=     -401.4620210978 steps=  466 RMS= 0.83471E-03 Markov E=    -401.4620143     t=   399907.5
Qu     101018 E=     -401.4619930935 steps=  470 RMS= 0.98709E-03 Markov E=    -401.4620211     t=   399908.8
Qu     101019 E=     -387.4409128074 steps=  609 RMS= 0.89963E-03 Markov E=    -401.4619931     t=   399910.7
Qu     101020 E=     -389.1107524027 steps=  686 RMS= 0.82372E-03 Markov E=    -401.4619931     t=   399913.0
WARNING - Quench  101021  did not converge
Qu     101021 E=  1026319.1433139540 steps=10000 RMS=  1.3392     Markov E=    -401.4619931     t=   399957.2
Qu     101022 E=     -396.2078744278 steps=  710 RMS= 0.72572E-03 Markov E=    -401.4619931     t=   399959.6
Qu     101023 E=     -379.6247109106 steps=  820 RMS= 0.76002E-03 Markov E=    -401.4619931     t=   399962.4
Qu     101024 E=     -381.6172050496 steps=  988 RMS= 0.76496E-03 Markov E=    -401.4619931     t=   399965.8
Qu     101025 E=     -369.5630688502 steps=  593 RMS= 0.80598E-03 Markov E=    -401.4619931     t=   399967.7
Qu     101026 E=     -401.4619883598 steps=  480 RMS= 0.92730E-03 Markov E=    -401.4619931     t=   399969.0
Qu     101027 E=     -384.4246082252 steps=  729 RMS= 0.94697E-03 Markov E=    -401.4619884     t=   399971.5
Qu     101028 E=     -389.9022586307 steps=  865 RMS= 0.63285E-03 Markov E=    -401.4619884     t=   399974.4
Qu     101029 E=     -401.4619542354 steps=  402 RMS= 0.78502E-03 Markov E=    -401.4619884     t=   399975.5
Qu     101030 E=     -401.4619318051 steps=  375 RMS= 0.84198E-03 Markov E=    -401.4619542     t=   399976.5
Qu     101031 E=     -393.9204340287 steps=  518 RMS= 0.97150E-03 Markov E=    -401.4619318     t=   399978.0
Qu     101032 E=     -387.0772790290 steps=  487 RMS= 0.90403E-03 Markov E=    -401.4619318     t=   399979.4
Qu     101033 E=     -393.3289052439 steps=  499 RMS= 0.96907E-03 Markov E=    -401.4619318     t=   399980.9
Qu     101034 E=     -396.2927853186 steps=  585 RMS= 0.97195E-03 Markov E=    -401.4619318     t=   399982.7
Qu     101035 E=     -383.3175353918 steps=  691 RMS= 0.93134E-03 Markov E=    -401.4619318     t=   399984.9
Qu     101036 E=     -402.1589625723 steps=  616 RMS= 0.98828E-03 Markov E=    -401.4619318     t=   399986.9
Qu     101037 E=     -386.3089788868 steps= 1080 RMS= 0.82609E-03 Markov E=    -402.1589626     t=   399990.7
Qu     101038 E=     -389.6064579263 steps=  466 RMS= 0.92221E-03 Markov E=    -402.1589626     t=   399992.0
Qu     101039 E=     -391.3377263753 steps=  571 RMS= 0.90717E-03 Markov E=    -402.1589626     t=   399993.7
Qu     101040 E=     -391.6489905639 steps=  706 RMS= 0.84807E-03 Markov E=    -402.1589626     t=   399996.1
Qu     101041 E=     -390.9436370655 steps=  450 RMS= 0.90967E-03 Markov E=    -402.1589626     t=   399997.3
Qu     101042 E=     -383.1047475846 steps=  800 RMS= 0.85295E-03 Markov E=    -402.1589626     t=   399999.9
Qu     101043 E=     -402.1588926014 steps=  361 RMS= 0.99843E-03 Markov E=    -402.1589626     t=   400000.9
Qu     101044 E=     -377.1816466074 steps=  542 RMS= 0.96810E-03 Markov E=    -402.1588926     t=   400002.5
Qu     101045 E=     -391.7107552444 steps=  663 RMS= 0.98579E-03 Markov E=    -402.1588926     t=   400004.6
Qu     101046 E=     -390.9436471862 steps=  488 RMS= 0.83148E-03 Markov E=    -402.1588926     t=   400006.0
Qu     101047 E=     -391.7104650933 steps=  720 RMS= 0.94686E-03 Markov E=    -402.1588926     t=   400008.4
Qu     101048 E=     -402.1589260672 steps=  470 RMS= 0.93374E-03 Markov E=    -402.1588926     t=   400009.8
Qu     101049 E=     -387.0663806743 steps=  567 RMS= 0.71580E-03 Markov E=    -402.1589261     t=   400011.5
Qu     101050 E=     -389.1644561600 steps=  551 RMS= 0.72445E-03 Markov E=    -402.1589261     t=   400013.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     101051 E=     -402.1589363842 steps=  323 RMS= 0.89842E-03 Markov E=    -402.1589261     t=   400014.0
Qu     101052 E=     -402.1589400895 steps=  381 RMS= 0.93779E-03 Markov E=    -402.1589364     t=   400015.0
Qu     101053 E=     -402.1589281875 steps=  466 RMS= 0.97511E-03 Markov E=    -402.1589401     t=   400016.3
Qu     101054 E=     -391.7107582451 steps=  480 RMS= 0.99306E-03 Markov E=    -402.1589282     t=   400017.7
Qu     101055 E=     -395.6753609112 steps=  499 RMS= 0.89830E-03 Markov E=    -402.1589282     t=   400019.2
Qu     101056 E=     -402.1589600746 steps=  402 RMS= 0.93092E-03 Markov E=    -402.1589282     t=   400020.2
Qu     101057 E=     2094.5633574430 steps=  684 RMS= 0.83441E-03 Markov E=    -402.1589601     t=   400022.5
Qu     101058 E=     -402.1589273761 steps=  356 RMS= 0.99637E-03 Markov E=    -402.1589601     t=   400023.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101059  did not converge
Qu     101059 E=  1009503.6298273730 steps= 9700 RMS= 0.62850E-02 Markov E=    -402.1589274     t=   400066.0
Qu     101060 E=     -402.1589554469 steps=  461 RMS= 0.91840E-03 Markov E=    -402.1589274     t=   400067.3
Qu     101061 E=     -394.3599885612 steps=  689 RMS= 0.73879E-03 Markov E=    -402.1589554     t=   400069.5
Qu     101062 E=     -378.7016353496 steps=  685 RMS= 0.98355E-03 Markov E=    -402.1589554     t=   400071.8
Qu     101063 E=     -389.6064399953 steps=  448 RMS= 0.98218E-03 Markov E=    -402.1589554     t=   400073.0
Qu     101064 E=     -396.5166741701 steps=  435 RMS= 0.92331E-03 Markov E=    -402.1589554     t=   400074.2
Qu     101065 E=     -402.1589432026 steps=  396 RMS= 0.98300E-03 Markov E=    -402.1589554     t=   400075.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101066  did not converge
Qu     101066 E=  1027843.8831047200 steps= 7701 RMS= 0.27105E-01 Markov E=    -402.1589432     t=   400109.3
Qu     101067 E=     -402.1589627411 steps=  363 RMS= 0.89382E-03 Markov E=    -402.1589432     t=   400110.2
Qu     101068 E=     -396.5165492544 steps=  428 RMS= 0.98156E-03 Markov E=    -402.1589627     t=   400111.4
Qu     101069 E=     -374.1128376950 steps=  781 RMS= 0.99713E-03 Markov E=    -402.1589627     t=   400114.0
Qu     101070 E=     -388.2346247504 steps=  659 RMS= 0.72322E-03 Markov E=    -402.1589627     t=   400116.1
Qu     101071 E=     -391.5755875377 steps=  698 RMS= 0.98256E-03 Markov E=    -402.1589627     t=   400118.4
Qu     101072 E=     -387.5530872679 steps=  669 RMS= 0.90010E-03 Markov E=    -402.1589627     t=   400120.5
Qu     101073 E=     2093.7726818364 steps=  870 RMS= 0.63382E-03 Markov E=    -402.1589627     t=   400123.6
Qu     101074 E=     -402.1589181922 steps=  389 RMS= 0.86077E-03 Markov E=    -402.1589627     t=   400124.6
Qu     101075 E=     -391.5656143917 steps=  787 RMS= 0.88823E-03 Markov E=    -402.1589182     t=   400127.3
Qu     101076 E=     -389.6064294238 steps=  518 RMS= 0.70854E-03 Markov E=    -402.1589182     t=   400128.8
Qu     101077 E=     -385.3979026679 steps=  504 RMS= 0.80039E-03 Markov E=    -402.1589182     t=   400130.3
Qu     101078 E=     -402.1589601630 steps=  442 RMS= 0.93953E-03 Markov E=    -402.1589182     t=   400131.5
Qu     101079 E=     -396.5166882870 steps=  489 RMS= 0.66808E-03 Markov E=    -402.1589602     t=   400132.9
Qu     101080 E=     -402.1589433269 steps=  360 RMS= 0.81088E-03 Markov E=    -402.1589602     t=   400133.9
Qu     101081 E=     -402.1589453683 steps=  466 RMS= 0.97321E-03 Markov E=    -402.1589433     t=   400135.2
Qu     101082 E=     -391.7107604293 steps=  624 RMS= 0.91737E-03 Markov E=    -402.1589454     t=   400137.2
Qu     101083 E=     -402.1588165260 steps=  350 RMS= 0.95073E-03 Markov E=    -402.1589454     t=   400138.1
Qu     101084 E=     -391.7107102891 steps=  597 RMS= 0.80076E-03 Markov E=    -402.1588165     t=   400140.0
Qu     101085 E=     -391.9206884625 steps=  885 RMS= 0.94452E-03 Markov E=    -402.1588165     t=   400143.1
Qu     101086 E=     -402.1589667084 steps=  443 RMS= 0.83499E-03 Markov E=    -402.1588165     t=   400144.3
Qu     101087 E=     -402.1589604037 steps=  403 RMS= 0.87165E-03 Markov E=    -402.1589667     t=   400145.4
Qu     101088 E=     -385.3976368159 steps=  691 RMS= 0.96143E-03 Markov E=    -402.1589604     t=   400147.6
Qu     101089 E=     -394.3599970724 steps=  479 RMS= 0.79501E-03 Markov E=    -402.1589604     t=   400149.0
Qu     101090 E=     -391.3403661591 steps=  563 RMS= 0.93991E-03 Markov E=    -402.1589604     t=   400150.7
Qu     101091 E=     -402.1589605042 steps=  406 RMS= 0.84735E-03 Markov E=    -402.1589604     t=   400151.8
Qu     101092 E=     -402.1589680271 steps=  444 RMS= 0.75958E-03 Markov E=    -402.1589605     t=   400153.0
Qu     101093 E=     -383.2689078125 steps=  707 RMS= 0.58620E-03 Markov E=    -402.1589680     t=   400155.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101094  did not converge
Qu     101094 E=   557886.3356076214 steps= 5369 RMS= 0.29380E-02 Markov E=    -402.1589680     t=   400178.7
Qu     101095 E=     -379.5699185600 steps=  790 RMS= 0.88749E-03 Markov E=    -402.1589680     t=   400181.4
Qu     101096 E=     -402.1589354434 steps=  691 RMS= 0.86082E-03 Markov E=    -402.1589680     t=   400183.7
Qu     101097 E=     -391.7107103899 steps=  605 RMS= 0.87837E-03 Markov E=    -402.1589354     t=   400185.6
Qu     101098 E=     -377.4233045337 steps=  491 RMS= 0.99918E-03 Markov E=    -402.1589354     t=   400186.9
Qu     101099 E=     -387.5656489696 steps= 1194 RMS= 0.72130E-03 Markov E=    -402.1589354     t=   400191.3
Qu     101100 E=     -389.6064045870 steps=  477 RMS= 0.98388E-03 Markov E=    -402.1589354     t=   400192.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     101101 E=     -385.2424314819 steps=  505 RMS= 0.88865E-03 Markov E=    -402.1589354     t=   400194.1
Qu     101102 E=     -402.1589425000 steps=  383 RMS= 0.74757E-03 Markov E=    -402.1589354     t=   400195.1
Qu     101103 E=     -394.3599527815 steps=  667 RMS= 0.87554E-03 Markov E=    -402.1589425     t=   400197.3
Qu     101104 E=     -401.4619959038 steps=  446 RMS= 0.92934E-03 Markov E=    -402.1589425     t=   400198.6
Qu     101105 E=     -394.7932450985 steps=  791 RMS= 0.89870E-03 Markov E=    -401.4619959     t=   400201.2
Qu     101106 E=     -396.2928004208 steps=  592 RMS= 0.95544E-03 Markov E=    -401.4619959     t=   400203.1
Qu     101107 E=     -388.3964947932 steps=  683 RMS= 0.98082E-03 Markov E=    -401.4619959     t=   400205.3
Qu     101108 E=     -392.3039379285 steps=  600 RMS= 0.98404E-03 Markov E=    -401.4619959     t=   400207.1
Qu     101109 E=     -375.0978359208 steps=  999 RMS= 0.96327E-03 Markov E=    -401.4619959     t=   400210.8
Qu     101110 E=     -387.0772827422 steps=  596 RMS= 0.85957E-03 Markov E=    -401.4619959     t=   400212.7
Qu     101111 E=     -386.7054233188 steps=  621 RMS= 0.68111E-03 Markov E=    -401.4619959     t=   400214.7
Qu     101112 E=     -396.2927995235 steps=  465 RMS= 0.96949E-03 Markov E=    -401.4619959     t=   400216.0
Qu     101113 E=     -393.9204384962 steps=  658 RMS= 0.92999E-03 Markov E=    -401.4619959     t=   400218.1
Qu     101114 E=     -392.3908316662 steps= 1178 RMS= 0.93138E-03 Markov E=    -401.4619959     t=   400222.4
Qu     101115 E=     -389.1107056655 steps=  458 RMS= 0.89152E-03 Markov E=    -401.4619959     t=   400223.7
Qu     101116 E=     3314.4174657428 steps=  514 RMS= 0.91015E-03 Markov E=    -401.4619959     t=   400225.2
Qu     101117 E=     -389.8831519763 steps=  818 RMS= 0.85399E-03 Markov E=    -401.4619959     t=   400227.9
Qu     101118 E=     -394.3361041249 steps=  543 RMS= 0.78614E-03 Markov E=    -401.4619959     t=   400229.6
Qu     101119 E=     -401.4620218052 steps=  419 RMS= 0.82828E-03 Markov E=    -401.4619959     t=   400230.7
Qu     101120 E=     -401.4619583595 steps=  369 RMS= 0.97585E-03 Markov E=    -401.4620218     t=   400231.6
Qu     101121 E=     -401.4620143470 steps=  514 RMS= 0.92116E-03 Markov E=    -401.4619584     t=   400233.1
Qu     101122 E=     -402.1589738840 steps=  479 RMS= 0.78772E-03 Markov E=    -401.4620143     t=   400234.5
Qu     101123 E=     2975.5748671843 steps=  725 RMS= 0.65036E-03 Markov E=    -402.1589739     t=   400236.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101124  did not converge
Qu     101124 E=     -390.7416192501 steps=  989 RMS= 0.19897E-01 Markov E=    -402.1589739     t=   400240.5
Qu     101125 E=     -394.0217357261 steps=  597 RMS= 0.76678E-03 Markov E=    -402.1589739     t=   400242.4
Qu     101126 E=     -396.5166339480 steps=  447 RMS= 0.89510E-03 Markov E=    -402.1589739     t=   400243.6
Qu     101127 E=     -389.6064376617 steps=  463 RMS= 0.83444E-03 Markov E=    -402.1589739     t=   400244.9
Qu     101128 E=     -389.3831973365 steps=  683 RMS= 0.75740E-03 Markov E=    -402.1589739     t=   400247.2
Qu     101129 E=     2098.2347049894 steps=  794 RMS= 0.67262E-03 Markov E=    -402.1589739     t=   400249.9
Qu     101130 E=     -402.1587824339 steps=  302 RMS= 0.98751E-03 Markov E=    -402.1589739     t=   400250.7
Qu     101131 E=     -402.1589689592 steps=  467 RMS= 0.74017E-03 Markov E=    -402.1587824     t=   400252.0
Qu     101132 E=     -396.5166726208 steps=  758 RMS= 0.86844E-03 Markov E=    -402.1589690     t=   400254.6
Qu     101133 E=     -390.9436482826 steps=  447 RMS= 0.98657E-03 Markov E=    -402.1589690     t=   400255.8
Qu     101134 E=     -402.1589633728 steps=  387 RMS= 0.96380E-03 Markov E=    -402.1589690     t=   400256.8
Qu     101135 E=     -374.9538664028 steps=  800 RMS= 0.92993E-03 Markov E=    -402.1589634     t=   400259.5
Qu     101136 E=     -397.0141743332 steps=  841 RMS= 0.94462E-03 Markov E=    -402.1589634     t=   400262.4
Qu     101137 E=     -396.5166273153 steps=  753 RMS= 0.96204E-03 Markov E=    -402.1589634     t=   400265.0
Qu     101138 E=     -389.6063982467 steps=  470 RMS= 0.99694E-03 Markov E=    -402.1589634     t=   400266.3
Qu     101139 E=   149700.3514137972 steps= 5645 RMS= 0.90675E-03 Markov E=    -402.1589634     t=   400289.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101140  did not converge
Qu     101140 E=     -389.8115555807 steps=  991 RMS=  30.020     Markov E=    -402.1589634     t=   400293.4
Qu     101141 E=     -396.5165832320 steps=  688 RMS= 0.84793E-03 Markov E=    -402.1589634     t=   400295.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101142  did not converge
Qu     101142 E=  1027852.6459889600 steps= 9938 RMS= 0.13617E-01 Markov E=    -402.1589634     t=   400339.8
Qu     101143 E=     -386.2409556044 steps=  679 RMS= 0.87937E-03 Markov E=    -402.1589634     t=   400342.0
Qu     101144 E=     -387.6496113905 steps=  479 RMS= 0.86625E-03 Markov E=    -402.1589634     t=   400343.4
Qu     101145 E=     -389.6064159179 steps=  440 RMS= 0.99793E-03 Markov E=    -402.1589634     t=   400344.6
Qu     101146 E=     -389.6064231441 steps=  474 RMS= 0.90288E-03 Markov E=    -402.1589634     t=   400346.0
Qu     101147 E=     -389.6320011999 steps=  644 RMS= 0.97725E-03 Markov E=    -402.1589634     t=   400348.0
Qu     101148 E=     -391.6830677601 steps=  453 RMS= 0.94367E-03 Markov E=    -402.1589634     t=   400349.3
Qu     101149 E=     -387.4665921327 steps=  733 RMS= 0.94131E-03 Markov E=    -402.1589634     t=   400351.7
Qu     101150 E=     -383.1644164713 steps=  463 RMS= 0.95860E-03 Markov E=    -402.1589634     t=   400353.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     101151 E=     -402.1588802527 steps=  289 RMS= 0.92904E-03 Markov E=    -402.1589634     t=   400353.7
Qu     101152 E=     -396.5166822328 steps=  464 RMS= 0.93032E-03 Markov E=    -402.1588803     t=   400355.0
Qu     101153 E=     -388.5466661511 steps=  531 RMS= 0.99948E-03 Markov E=    -402.1588803     t=   400356.6
Qu     101154 E=     -386.9833786520 steps=  789 RMS= 0.80483E-03 Markov E=    -402.1588803     t=   400359.1
Qu     101155 E=     -389.6064517397 steps=  568 RMS= 0.95473E-03 Markov E=    -402.1588803     t=   400360.9
Qu     101156 E=     -402.1588950622 steps=  357 RMS= 0.82520E-03 Markov E=    -402.1588803     t=   400361.8
Qu     101157 E=     -391.7106063515 steps=  509 RMS= 0.95432E-03 Markov E=    -402.1588951     t=   400363.3
Qu     101158 E=     -396.2928218147 steps= 1092 RMS= 0.98402E-03 Markov E=    -402.1588951     t=   400367.3
Qu     101159 E=     -402.1589522823 steps=  398 RMS= 0.92647E-03 Markov E=    -402.1588951     t=   400368.3
Qu     101160 E=     -384.2909973742 steps= 1094 RMS= 0.57951E-03 Markov E=    -402.1589523     t=   400372.4
Qu     101161 E=     -388.4156680969 steps=  611 RMS= 0.92594E-03 Markov E=    -402.1589523     t=   400374.3
Qu     101162 E=     -392.3149660921 steps=  654 RMS= 0.96762E-03 Markov E=    -402.1589523     t=   400376.4
Qu     101163 E=     -389.6067749445 steps=  579 RMS= 0.86448E-03 Markov E=    -402.1589523     t=   400378.2
Qu     101164 E=     -386.2409797887 steps=  718 RMS= 0.92692E-03 Markov E=    -402.1589523     t=   400380.6
Qu     101165 E=     -402.1589643163 steps=  472 RMS= 0.70830E-03 Markov E=    -402.1589523     t=   400382.0
Qu     101166 E=     -391.7108182801 steps=  731 RMS= 0.96935E-03 Markov E=    -402.1589643     t=   400384.3
Qu     101167 E=     -382.6518598636 steps=  436 RMS= 0.95049E-03 Markov E=    -402.1589643     t=   400385.6
Qu     101168 E=     -380.2269496454 steps= 1295 RMS= 0.98758E-03 Markov E=    -402.1589643     t=   400390.4
Qu     101169 E=     -388.1110065780 steps=  954 RMS= 0.64022E-03 Markov E=    -402.1589643     t=   400393.8
Qu     101170 E=     -402.1589489629 steps=  362 RMS= 0.95758E-03 Markov E=    -402.1589643     t=   400394.7
Qu     101171 E=     -402.1589213359 steps=  399 RMS= 0.89427E-03 Markov E=    -402.1589490     t=   400395.8
Qu     101172 E=     -391.5659242053 steps=  718 RMS= 0.92412E-03 Markov E=    -402.1589213     t=   400398.2
Qu     101173 E=     -390.3449461195 steps=  575 RMS= 0.94480E-03 Markov E=    -402.1589213     t=   400400.0
Qu     101174 E=     -386.2409381187 steps=  682 RMS= 0.98219E-03 Markov E=    -402.1589213     t=   400402.2
Qu     101175 E=     -402.1588838187 steps=  323 RMS= 0.90801E-03 Markov E=    -402.1589213     t=   400403.0
Qu     101176 E=     -402.1589733806 steps=  414 RMS= 0.91079E-03 Markov E=    -402.1588838     t=   400404.2
Qu     101177 E=     -388.2340003990 steps=  650 RMS= 0.82591E-03 Markov E=    -402.1589734     t=   400406.2
Qu     101178 E=     3309.0309539780 steps=  452 RMS= 0.81940E-03 Markov E=    -402.1589734     t=   400407.5
Qu     101179 E=     -402.1589589358 steps=  399 RMS= 0.99607E-03 Markov E=    -402.1589734     t=   400408.6
Qu     101180 E=     -396.5166857921 steps=  435 RMS= 0.96404E-03 Markov E=    -402.1589589     t=   400409.8
Qu     101181 E=     -382.6869320571 steps=  733 RMS= 0.94868E-03 Markov E=    -402.1589589     t=   400412.2
Qu     101182 E=     2089.2888037499 steps=  735 RMS= 0.88300E-03 Markov E=    -402.1589589     t=   400414.7
Qu     101183 E=     -386.8569919262 steps=  820 RMS= 0.54786E-03 Markov E=    -402.1589589     t=   400417.5
Qu     101184 E=     -394.3698602648 steps=  663 RMS= 0.80255E-03 Markov E=    -402.1589589     t=   400419.7
Qu     101185 E=     -367.0366702389 steps=  671 RMS= 0.83255E-03 Markov E=    -402.1589589     t=   400421.8
Qu     101186 E=     -402.1588262889 steps=  376 RMS= 0.99197E-03 Markov E=    -402.1589589     t=   400422.8
Qu     101187 E=     -402.1589451335 steps=  298 RMS= 0.98936E-03 Markov E=    -402.1588263     t=   400423.5
Qu     101188 E=     -398.2101817486 steps=  460 RMS= 0.89922E-03 Markov E=    -402.1589451     t=   400424.8
Qu     101189 E=     -390.1545970979 steps=  450 RMS= 0.93394E-03 Markov E=    -402.1589451     t=   400426.0
Qu     101190 E=     -402.1589189551 steps=  309 RMS= 0.88632E-03 Markov E=    -402.1589451     t=   400426.8
Qu     101191 E=     -391.6830529356 steps=  543 RMS= 0.93114E-03 Markov E=    -402.1589190     t=   400428.4
Qu     101192 E=     -391.7107716445 steps=  543 RMS= 0.96962E-03 Markov E=    -402.1589190     t=   400430.0
Qu     101193 E=     2979.1150120924 steps=  548 RMS= 0.90173E-03 Markov E=    -402.1589190     t=   400431.7
Qu     101194 E=     -385.3968649983 steps=  693 RMS= 0.82263E-03 Markov E=    -402.1589190     t=   400433.9
Qu     101195 E=     -385.5792397175 steps=  721 RMS= 0.94442E-03 Markov E=    -402.1589190     t=   400436.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101196  did not converge
Qu     101196 E=   557873.2513253456 steps= 6425 RMS= 0.84879E-02 Markov E=    -402.1589190     t=   400464.6
Qu     101197 E=     -401.5009624239 steps=  544 RMS= 0.79512E-03 Markov E=    -402.1589190     t=   400466.2
Qu     101198 E=     -387.1995258647 steps=  482 RMS= 0.99116E-03 Markov E=    -402.1589190     t=   400467.5
Qu     101199 E=     -390.3405100688 steps=  503 RMS= 0.94693E-03 Markov E=    -402.1589190     t=   400469.0
Qu     101200 E=     -397.4121099200 steps=  388 RMS= 0.89140E-03 Markov E=    -402.1589190     t=   400470.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     101201 E=     -402.1589448937 steps=  376 RMS= 0.99721E-03 Markov E=    -402.1589190     t=   400471.0
Qu     101202 E=     -397.6878975362 steps=  637 RMS= 0.91157E-03 Markov E=    -402.1589449     t=   400473.0
Qu     101203 E=     -402.1588828032 steps=  380 RMS= 0.94994E-03 Markov E=    -402.1589449     t=   400474.0
Qu     101204 E=     -402.1589718418 steps=  459 RMS= 0.79385E-03 Markov E=    -402.1588828     t=   400475.3
Qu     101205 E=     -390.1292043676 steps=  671 RMS= 0.96150E-03 Markov E=    -402.1589718     t=   400477.5
Qu     101206 E=     -402.1589656185 steps=  416 RMS= 0.82648E-03 Markov E=    -402.1589718     t=   400478.6
Qu     101207 E=     -402.1589413953 steps=  400 RMS= 0.96709E-03 Markov E=    -402.1589656     t=   400479.7
Qu     101208 E=     2098.5447803668 steps=  847 RMS= 0.96177E-03 Markov E=    -402.1589414     t=   400482.6
Qu     101209 E=     -402.1589725095 steps=  454 RMS= 0.62250E-03 Markov E=    -402.1589414     t=   400483.9
Qu     101210 E=     -402.1589505205 steps=  354 RMS= 0.80579E-03 Markov E=    -402.1589725     t=   400484.8
Qu     101211 E=     -383.7121679997 steps=  600 RMS= 0.82943E-03 Markov E=    -402.1589505     t=   400486.7
Qu     101212 E=     -402.1589559504 steps=  363 RMS= 0.83307E-03 Markov E=    -402.1589505     t=   400487.6
Qu     101213 E=     -391.7106851035 steps=  653 RMS= 0.70609E-03 Markov E=    -402.1589560     t=   400489.7
Qu     101214 E=     -391.7106948117 steps=  591 RMS= 0.90765E-03 Markov E=    -402.1589560     t=   400491.5
Qu     101215 E=     -402.1589269671 steps=  324 RMS= 0.91418E-03 Markov E=    -402.1589560     t=   400492.3
Qu     101216 E=     -386.2409435909 steps=  792 RMS= 0.76105E-03 Markov E=    -402.1589270     t=   400495.1
Qu     101217 E=     -392.4895226788 steps=  881 RMS= 0.72878E-03 Markov E=    -402.1589270     t=   400498.2
Qu     101218 E=     -386.2409688264 steps=  821 RMS= 0.80045E-03 Markov E=    -402.1589270     t=   400501.0
Qu     101219 E=     -389.6064480792 steps=  392 RMS= 0.88467E-03 Markov E=    -402.1589270     t=   400502.0
Qu     101220 E=     -402.1589570683 steps=  396 RMS= 0.92723E-03 Markov E=    -402.1589270     t=   400503.1
Qu     101221 E=     -386.8143936654 steps=  573 RMS= 0.93588E-03 Markov E=    -402.1589571     t=   400504.8
Qu     101222 E=     -389.6064450620 steps=  436 RMS= 0.96316E-03 Markov E=    -402.1589571     t=   400506.0
Qu     101223 E=     -396.5166802517 steps=  473 RMS= 0.90799E-03 Markov E=    -402.1589571     t=   400507.3
Qu     101224 E=     -402.1589605908 steps=  410 RMS= 0.89993E-03 Markov E=    -402.1589571     t=   400508.4
Qu     101225 E=     -394.3599831698 steps=  484 RMS= 0.90967E-03 Markov E=    -402.1589606     t=   400509.8
Qu     101226 E=     -390.7140825938 steps=  738 RMS= 0.97824E-03 Markov E=    -402.1589606     t=   400512.3
Qu     101227 E=     -390.3772351057 steps=  508 RMS= 0.92774E-03 Markov E=    -402.1589606     t=   400513.9
Qu     101228 E=     -377.5049418900 steps=  661 RMS= 0.80969E-03 Markov E=    -402.1589606     t=   400516.0
Qu     101229 E=     -391.7106657132 steps=  562 RMS= 0.97029E-03 Markov E=    -402.1589606     t=   400517.8
Qu     101230 E=     -390.7441665107 steps=  867 RMS= 0.91469E-03 Markov E=    -402.1589606     t=   400520.7
Qu     101231 E=     -390.7441187709 steps=  889 RMS= 0.95025E-03 Markov E=    -402.1589606     t=   400523.8
Qu     101232 E=     -391.7106375401 steps=  583 RMS= 0.97870E-03 Markov E=    -402.1589606     t=   400525.6
Qu     101233 E=     -402.1589395377 steps=  371 RMS= 0.98723E-03 Markov E=    -402.1589606     t=   400526.6
Qu     101234 E=     -388.5988895487 steps=  866 RMS= 0.84449E-03 Markov E=    -402.1589395     t=   400529.6
Qu     101235 E=     -386.4392209043 steps=  680 RMS= 0.99291E-03 Markov E=    -402.1589395     t=   400531.8
Qu     101236 E=     -396.5166775581 steps=  424 RMS= 0.92597E-03 Markov E=    -402.1589395     t=   400533.0
Qu     101237 E=     2112.7375493614 steps=  662 RMS= 0.86099E-03 Markov E=    -402.1589395     t=   400535.1
Qu     101238 E=     -396.5166832455 steps=  523 RMS= 0.90599E-03 Markov E=    -402.1589395     t=   400536.7
Qu     101239 E=     -389.0313809741 steps=  708 RMS= 0.96749E-03 Markov E=    -402.1589395     t=   400539.0
Qu     101240 E=     -388.3591013885 steps=  747 RMS= 0.87895E-03 Markov E=    -402.1589395     t=   400541.4
Qu     101241 E=     -382.4919359481 steps=  694 RMS= 0.99315E-03 Markov E=    -402.1589395     t=   400543.7
Qu     101242 E=     -402.1589526282 steps=  443 RMS= 0.99934E-03 Markov E=    -402.1589395     t=   400544.9
Qu     101243 E=     -389.6064437148 steps=  517 RMS= 0.88677E-03 Markov E=    -402.1589526     t=   400546.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101244  did not converge
Qu     101244 E=   557873.2513358745 steps= 7262 RMS= 0.35849E-02 Markov E=    -402.1589526     t=   400578.4
Qu     101245 E=     -400.5721258481 steps=  474 RMS= 0.75752E-03 Markov E=    -402.1589526     t=   400579.8
Qu     101246 E=     -393.6873079642 steps=  733 RMS= 0.85381E-03 Markov E=    -402.1589526     t=   400582.2
Qu     101247 E=     -402.1589629024 steps=  488 RMS= 0.70293E-03 Markov E=    -402.1589526     t=   400583.6
Qu     101248 E=     -389.6067550561 steps=  538 RMS= 0.94800E-03 Markov E=    -402.1589629     t=   400585.1
Qu     101249 E=     -397.6878385870 steps=  447 RMS= 0.82120E-03 Markov E=    -402.1589629     t=   400586.3
Qu     101250 E=     -394.3599865483 steps=  656 RMS= 0.84450E-03 Markov E=    -402.1589629     t=   400588.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     101251 E=     -396.5166689415 steps=  847 RMS= 0.86858E-03 Markov E=    -402.1589629     t=   400591.4
Qu     101252 E=     -387.4800782029 steps=  383 RMS= 0.66980E-03 Markov E=    -402.1589629     t=   400592.4
Qu     101253 E=     -402.1589133382 steps=  377 RMS= 0.96713E-03 Markov E=    -402.1589629     t=   400593.4
Qu     101254 E=     -402.1589562971 steps=  406 RMS= 0.86517E-03 Markov E=    -402.1589133     t=   400594.4
Qu     101255 E=     -383.1045346483 steps=  836 RMS= 0.96519E-03 Markov E=    -402.1589563     t=   400597.2
Qu     101256 E=     -396.5165718427 steps=  417 RMS= 0.93144E-03 Markov E=    -402.1589563     t=   400598.4
Qu     101257 E=     -396.5166575085 steps=  439 RMS= 0.95865E-03 Markov E=    -396.5165718     t=   400599.6
Qu     101258 E=     -396.5165836341 steps=  407 RMS= 0.97377E-03 Markov E=    -396.5166575     t=   400600.7
Qu     101259 E=     -374.2484610642 steps=  742 RMS= 0.97498E-03 Markov E=    -396.5165836     t=   400603.2
Qu     101260 E=     -396.5166471869 steps=  454 RMS= 0.98840E-03 Markov E=    -396.5165836     t=   400604.4
Qu     101261 E=     -386.1541480478 steps=  784 RMS= 0.89757E-03 Markov E=    -396.5166472     t=   400607.0
WARNING - Quench  101262  did not converge
Qu     101262 E=   971142.7065172893 steps=10000 RMS=  1.3726     Markov E=    -396.5166472     t=   400650.4
Qu     101263 E=     -390.7481986911 steps=  893 RMS= 0.98359E-03 Markov E=    -396.5166472     t=   400653.5
Qu     101264 E=     -396.5166753254 steps=  585 RMS= 0.92255E-03 Markov E=    -396.5166472     t=   400655.3
Qu     101265 E=     -388.1107653180 steps=  542 RMS= 0.94597E-03 Markov E=    -396.5166753     t=   400657.0
Qu     101266 E=     -402.1589715360 steps=  556 RMS= 0.79354E-03 Markov E=    -396.5166753     t=   400658.7
Qu     101267 E=     -388.4156484178 steps=  537 RMS= 0.92062E-03 Markov E=    -402.1589715     t=   400660.3
Qu     101268 E=     -391.7107636977 steps=  604 RMS= 0.70592E-03 Markov E=    -402.1589715     t=   400662.2
Qu     101269 E=     -385.4334121870 steps=  547 RMS= 0.83341E-03 Markov E=    -402.1589715     t=   400663.8
Qu     101270 E=     -402.1589282118 steps=  494 RMS= 0.77575E-03 Markov E=    -402.1589715     t=   400665.3
Qu     101271 E=     -402.1589203581 steps=  383 RMS= 0.96814E-03 Markov E=    -402.1589282     t=   400666.2
Qu     101272 E=     -387.8031885668 steps= 1031 RMS= 0.79197E-03 Markov E=    -402.1589204     t=   400669.8
Qu     101273 E=     -384.6566918751 steps=  816 RMS= 0.89213E-03 Markov E=    -402.1589204     t=   400672.6
Qu     101274 E=     -390.2253447799 steps=  925 RMS= 0.91608E-03 Markov E=    -402.1589204     t=   400675.9
Qu     101275 E=     -396.5166759655 steps=  626 RMS= 0.75664E-03 Markov E=    -402.1589204     t=   400677.9
Qu     101276 E=     -384.4820422317 steps=  681 RMS= 0.95751E-03 Markov E=    -402.1589204     t=   400680.2
Qu     101277 E=     -402.1589512027 steps=  420 RMS= 0.81031E-03 Markov E=    -402.1589204     t=   400681.3
Qu     101278 E=     -387.2498230870 steps=  526 RMS= 0.90412E-03 Markov E=    -402.1589512     t=   400682.8
Qu     101279 E=     -391.4159545944 steps=  397 RMS= 0.81652E-03 Markov E=    -402.1589512     t=   400683.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101280  did not converge
Qu     101280 E=     -381.9754961931 steps=  993 RMS=  69.112     Markov E=    -402.1589512     t=   400687.3
Qu     101281 E=     -396.5166828334 steps=  519 RMS= 0.96878E-03 Markov E=    -402.1589512     t=   400688.8
Qu     101282 E=     -392.0853784429 steps=  749 RMS= 0.79405E-03 Markov E=    -402.1589512     t=   400691.4
Qu     101283 E=     -396.5166473201 steps=  570 RMS= 0.85806E-03 Markov E=    -402.1589512     t=   400693.2
Qu     101284 E=     -391.7107598086 steps=  559 RMS= 0.92908E-03 Markov E=    -402.1589512     t=   400694.9
Qu     101285 E=     -389.6063762657 steps=  376 RMS= 0.91218E-03 Markov E=    -402.1589512     t=   400695.9
Qu     101286 E=     -394.0217124689 steps=  695 RMS= 0.90282E-03 Markov E=    -402.1589512     t=   400698.1
Qu     101287 E=     -391.7106898982 steps=  572 RMS= 0.89449E-03 Markov E=    -402.1589512     t=   400699.9
Qu     101288 E=     -396.5166796696 steps=  552 RMS= 0.81102E-03 Markov E=    -402.1589512     t=   400701.6
Qu     101289 E=     -387.0774107682 steps=  500 RMS= 0.98139E-03 Markov E=    -402.1589512     t=   400703.0
Qu     101290 E=     -402.1589433842 steps=  430 RMS= 0.97182E-03 Markov E=    -402.1589512     t=   400704.2
Qu     101291 E=     -396.5166631888 steps=  636 RMS= 0.94930E-03 Markov E=    -402.1589434     t=   400706.2
Qu     101292 E=     -402.1589423146 steps=  413 RMS= 0.88369E-03 Markov E=    -402.1589434     t=   400707.3
Qu     101293 E=     -394.0217400820 steps=  670 RMS= 0.84213E-03 Markov E=    -402.1589423     t=   400709.5
Qu     101294 E=     -402.1589557691 steps=  373 RMS= 0.97003E-03 Markov E=    -402.1589423     t=   400710.4
Qu     101295 E=     -402.1589373646 steps=  455 RMS= 0.81513E-03 Markov E=    -402.1589558     t=   400711.7
Qu     101296 E=     -391.8696423578 steps=  526 RMS= 0.80922E-03 Markov E=    -402.1589374     t=   400713.3
Qu     101297 E=   147612.2549157171 steps= 3967 RMS= 0.99180E-03 Markov E=    -402.1589374     t=   400730.2
Qu     101298 E=     -379.1362043073 steps=  851 RMS= 0.86199E-03 Markov E=    -402.1589374     t=   400733.2
Qu     101299 E=     -402.1587718453 steps=  673 RMS= 0.89447E-03 Markov E=    -402.1589374     t=   400735.4
Qu     101300 E=     -396.5224305439 steps=  818 RMS= 0.93364E-03 Markov E=    -402.1587718     t=   400738.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     101301 E=     -391.7106908664 steps=  547 RMS= 0.99126E-03 Markov E=    -402.1587718     t=   400739.9
Qu     101302 E=     -402.1589152707 steps=  397 RMS= 0.88677E-03 Markov E=    -402.1587718     t=   400741.0
Qu     101303 E=     -402.1589370191 steps=  437 RMS= 0.81385E-03 Markov E=    -402.1589153     t=   400742.2
Qu     101304 E=     -387.2737067897 steps=  656 RMS= 0.67493E-03 Markov E=    -402.1589370     t=   400744.3
Qu     101305 E=   147667.7676183492 steps= 3232 RMS= 0.86167E-03 Markov E=    -402.1589370     t=   400757.9
Qu     101306 E=     -389.6064559386 steps=  495 RMS= 0.94271E-03 Markov E=    -402.1589370     t=   400759.3
Qu     101307 E=     -396.5166761832 steps=  541 RMS= 0.90301E-03 Markov E=    -402.1589370     t=   400760.9
Qu     101308 E=     -391.8139242891 steps=  514 RMS= 0.81958E-03 Markov E=    -402.1589370     t=   400762.5
Qu     101309 E=     -389.6064662886 steps=  538 RMS= 0.96666E-03 Markov E=    -402.1589370     t=   400764.1
Qu     101310 E=     -385.6285784517 steps=  820 RMS= 0.68020E-03 Markov E=    -402.1589370     t=   400766.8
Qu     101311 E=     -389.6064372231 steps=  603 RMS= 0.87624E-03 Markov E=    -402.1589370     t=   400768.7
Qu     101312 E=     -391.7104923822 steps=  568 RMS= 0.93055E-03 Markov E=    -402.1589370     t=   400770.5
Qu     101313 E=     -402.1589628435 steps=  421 RMS= 0.95208E-03 Markov E=    -402.1589370     t=   400771.6
Qu     101314 E=     -396.5166568291 steps=  491 RMS= 0.88297E-03 Markov E=    -402.1589628     t=   400773.1
Qu     101315 E=     -386.4767647221 steps=  976 RMS= 0.90191E-03 Markov E=    -402.1589628     t=   400776.6
Qu     101316 E=     -390.7442354989 steps= 1004 RMS= 0.71176E-03 Markov E=    -402.1589628     t=   400780.1
Qu     101317 E=     -389.6750616004 steps=  710 RMS= 0.97505E-03 Markov E=    -402.1589628     t=   400782.5
Qu     101318 E=     -401.4620132119 steps=  507 RMS= 0.80707E-03 Markov E=    -402.1589628     t=   400784.0
Qu     101319 E=     -386.4191263732 steps=  469 RMS= 0.80235E-03 Markov E=    -401.4620132     t=   400785.3
Qu     101320 E=     -389.1107403508 steps=  581 RMS= 0.87942E-03 Markov E=    -401.4620132     t=   400787.1
Qu     101321 E=     -382.2889937182 steps=  896 RMS= 0.85260E-03 Markov E=    -401.4620132     t=   400790.2
Qu     101322 E=     -396.1472209514 steps=  409 RMS= 0.97544E-03 Markov E=    -401.4620132     t=   400791.2
Qu     101323 E=     -396.2927996570 steps=  503 RMS= 0.90223E-03 Markov E=    -401.4620132     t=   400792.7
Qu     101324 E=     -389.9020925586 steps=  824 RMS= 0.87366E-03 Markov E=    -401.4620132     t=   400795.4
Qu     101325 E=     -401.4622073832 steps=  596 RMS= 0.85724E-03 Markov E=    -401.4620132     t=   400797.3
Qu     101326 E=     -396.2927162707 steps=  778 RMS= 0.94156E-03 Markov E=    -401.4622074     t=   400799.9
Qu     101327 E=     2113.5361433876 steps=  656 RMS= 0.89800E-03 Markov E=    -401.4622074     t=   400802.0
Qu     101328 E=     -396.2927727205 steps=  547 RMS= 0.92121E-03 Markov E=    -401.4622074     t=   400803.7
Qu     101329 E=     -396.2927603947 steps=  483 RMS= 0.79099E-03 Markov E=    -401.4622074     t=   400805.1
Qu     101330 E=     -401.4620000595 steps=  361 RMS= 0.85347E-03 Markov E=    -401.4622074     t=   400806.0
Qu     101331 E=     -394.3361103439 steps= 1027 RMS= 0.89517E-03 Markov E=    -401.4620001     t=   400809.7
Qu     101332 E=     -401.4620312982 steps=  492 RMS= 0.86202E-03 Markov E=    -401.4620001     t=   400811.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101333  did not converge
Qu     101333 E=   402408.6262645829 steps= 9597 RMS= 0.25442E-02 Markov E=    -401.4620313     t=   400853.4
Qu     101334 E=     -396.2928035295 steps=  416 RMS= 0.79577E-03 Markov E=    -401.4620313     t=   400854.5
Qu     101335 E=     -401.4620006846 steps=  335 RMS= 0.88328E-03 Markov E=    -401.4620313     t=   400855.3
Qu     101336 E=     3280.2041962738 steps= 1029 RMS= 0.87311E-03 Markov E=    -401.4620007     t=   400859.0
Qu     101337 E=     -387.4618910472 steps=  931 RMS= 0.72026E-03 Markov E=    -401.4620007     t=   400862.3
Qu     101338 E=     -401.4620085444 steps=  492 RMS= 0.86936E-03 Markov E=    -401.4620007     t=   400863.7
Qu     101339 E=     -393.9204321588 steps=  573 RMS= 0.99689E-03 Markov E=    -401.4620085     t=   400865.5
Qu     101340 E=     -389.9022519224 steps= 1459 RMS= 0.81269E-03 Markov E=    -401.4620085     t=   400870.9
Qu     101341 E=     -396.2927871437 steps=  472 RMS= 0.73114E-03 Markov E=    -401.4620085     t=   400872.2
Qu     101342 E=     -396.2928084272 steps=  440 RMS= 0.90050E-03 Markov E=    -401.4620085     t=   400873.5
Qu     101343 E=     -401.4620104756 steps=  535 RMS= 0.95698E-03 Markov E=    -396.2928084     t=   400875.1
Qu     101344 E=     -396.2926489001 steps=  496 RMS= 0.79312E-03 Markov E=    -401.4620105     t=   400876.5
Qu     101345 E=     -396.2927795449 steps=  677 RMS= 0.88190E-03 Markov E=    -401.4620105     t=   400878.7
Qu     101346 E=     -387.0773089755 steps=  591 RMS= 0.96303E-03 Markov E=    -401.4620105     t=   400880.6
Qu     101347 E=     -396.2927297337 steps=  876 RMS= 0.81066E-03 Markov E=    -401.4620105     t=   400883.7
Qu     101348 E=     -390.0633110503 steps=  697 RMS= 0.99823E-03 Markov E=    -401.4620105     t=   400886.0
Qu     101349 E=     -393.9204221912 steps=  575 RMS= 0.87331E-03 Markov E=    -401.4620105     t=   400887.7
Qu     101350 E=     -392.4253239790 steps=  839 RMS= 0.70809E-03 Markov E=    -401.4620105     t=   400890.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     101351 E=     -396.2927678417 steps=  460 RMS= 0.85000E-03 Markov E=    -401.4620105     t=   400892.1
Qu     101352 E=     -396.2928035890 steps=  442 RMS= 0.69488E-03 Markov E=    -401.4620105     t=   400893.3
Qu     101353 E=     -401.4620016903 steps=  459 RMS= 0.95503E-03 Markov E=    -401.4620105     t=   400894.6
Qu     101354 E=     -401.4619851682 steps=  688 RMS= 0.72439E-03 Markov E=    -401.4620017     t=   400896.8
Qu     101355 E=     -385.7991199982 steps=  811 RMS= 0.76975E-03 Markov E=    -401.4619852     t=   400899.6
Qu     101356 E=     -391.1646045821 steps=  501 RMS= 0.91451E-03 Markov E=    -401.4619852     t=   400901.1
Qu     101357 E=     -401.4619682536 steps=  332 RMS= 0.89461E-03 Markov E=    -401.4619852     t=   400901.9
Qu     101358 E=     -396.2960353990 steps=  807 RMS= 0.87117E-03 Markov E=    -401.4619683     t=   400904.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101359  did not converge
Qu     101359 E=  1026314.9859733000 steps= 7260 RMS= 0.23477E-01 Markov E=    -401.4619683     t=   400937.4
Qu     101360 E=     -396.2934342252 steps=  931 RMS= 0.96237E-03 Markov E=    -401.4619683     t=   400940.7
WARNING - Quench  101361  did not converge
Qu     101361 E=   971127.4994300395 steps=10000 RMS= 0.20829     Markov E=    -401.4619683     t=   400985.0
Qu     101362 E=     -401.4620290753 steps=  460 RMS= 0.99988E-03 Markov E=    -401.4619683     t=   400986.3
Qu     101363 E=     -396.2928095846 steps=  510 RMS= 0.91592E-03 Markov E=    -401.4620291     t=   400987.8
Qu     101364 E=     -401.4619555798 steps=  339 RMS= 0.93707E-03 Markov E=    -401.4620291     t=   400988.7
Qu     101365 E=     -389.9022909768 steps= 1098 RMS= 0.32669E-03 Markov E=    -401.4619556     t=   400992.6
Qu     101366 E=     -396.2928041965 steps=  551 RMS= 0.87730E-03 Markov E=    -401.4619556     t=   400994.3
Qu     101367 E=     -394.3360867345 steps=  716 RMS= 0.87174E-03 Markov E=    -396.2928042     t=   400996.7
Qu     101368 E=     -396.2927785389 steps=  536 RMS= 0.88485E-03 Markov E=    -396.2928042     t=   400998.3
Qu     101369 E=     -394.3360778564 steps=  467 RMS= 0.70292E-03 Markov E=    -396.2927785     t=   400999.6
Qu     101370 E=     -394.3359179097 steps=  441 RMS= 0.99830E-03 Markov E=    -394.3360779     t=   401000.8
Qu     101371 E=     -394.0217084289 steps=  496 RMS= 0.69554E-03 Markov E=    -394.3359179     t=   401002.3
Qu     101372 E=     -394.0217101790 steps=  487 RMS= 0.85695E-03 Markov E=    -394.0217084     t=   401003.6
Qu     101373 E=     -396.5224696082 steps=  662 RMS= 0.99510E-03 Markov E=    -394.0217102     t=   401005.7
Qu     101374 E=     -386.3038283357 steps=  498 RMS= 0.93806E-03 Markov E=    -396.5224696     t=   401007.1
Qu     101375 E=     -400.7664595346 steps=  667 RMS= 0.90572E-03 Markov E=    -396.5224696     t=   401009.3
Qu     101376 E=     -400.7331921816 steps=  455 RMS= 0.99845E-03 Markov E=    -400.7664595     t=   401010.6
Qu     101377 E=     3271.7325157106 steps= 1334 RMS= 0.61664E-03 Markov E=    -400.7331922     t=   401015.7
Qu     101378 E=     -399.6997054547 steps=  424 RMS= 0.95110E-03 Markov E=    -400.7331922     t=   401016.8
Qu     101379 E=     -400.7329734895 steps=  375 RMS= 0.87881E-03 Markov E=    -400.7331922     t=   401017.8
Qu     101380 E=     -392.6852633926 steps=  472 RMS= 0.98490E-03 Markov E=    -400.7329735     t=   401019.1
Qu     101381 E=     -390.1293665997 steps=  628 RMS= 0.86089E-03 Markov E=    -400.7329735     t=   401021.1
Qu     101382 E=     -388.4156591943 steps=  554 RMS= 0.99049E-03 Markov E=    -400.7329735     t=   401022.7
Qu     101383 E=     -400.7332046295 steps=  455 RMS= 0.95013E-03 Markov E=    -400.7329735     t=   401024.0
Qu     101384 E=     -390.1293148910 steps=  617 RMS= 0.93619E-03 Markov E=    -400.7332046     t=   401025.9
Qu     101385 E=     -391.3428486262 steps=  767 RMS= 0.66125E-03 Markov E=    -400.7332046     t=   401028.5
WARNING - Quench  101386  did not converge
Qu     101386 E=   940026.4434237671 steps=10000 RMS=  6.3495     Markov E=    -400.7332046     t=   401072.9
Qu     101387 E=     -400.7331922535 steps=  405 RMS= 0.88635E-03 Markov E=    -400.7332046     t=   401074.0
Qu     101388 E=     -399.1323737859 steps=  568 RMS= 0.90161E-03 Markov E=    -400.7331923     t=   401075.7
Qu     101389 E=     -396.4434154333 steps=  439 RMS= 0.99428E-03 Markov E=    -400.7331923     t=   401076.9
Qu     101390 E=     -395.9332492671 steps=  627 RMS= 0.87266E-03 Markov E=    -400.7331923     t=   401078.9
Qu     101391 E=     -385.6284793752 steps=  714 RMS= 0.83537E-03 Markov E=    -400.7331923     t=   401081.3
Qu     101392 E=     -390.3326962585 steps=  915 RMS= 0.79156E-03 Markov E=    -400.7331923     t=   401084.5
Qu     101393 E=     -400.7331714045 steps=  488 RMS= 0.75625E-03 Markov E=    -400.7331923     t=   401085.8
Qu     101394 E=     -400.7332046949 steps=  431 RMS= 0.79958E-03 Markov E=    -400.7331714     t=   401087.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101395  did not converge
Qu     101395 E=   557873.1503230958 steps= 7846 RMS= 0.11797E-01 Markov E=    -400.7332047     t=   401121.9
Qu     101396 E=     -389.9594562094 steps=  695 RMS= 0.98342E-03 Markov E=    -400.7332047     t=   401124.2
Qu     101397 E=     -400.7331949749 steps=  422 RMS= 0.80495E-03 Markov E=    -400.7332047     t=   401125.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101398  did not converge
Qu     101398 E=   557870.2749727116 steps= 6603 RMS= 0.47947E-02 Markov E=    -400.7331950     t=   401155.0
Qu     101399 E=     -400.7331767380 steps=  410 RMS= 0.94823E-03 Markov E=    -400.7331950     t=   401156.1
Qu     101400 E=     -395.9283115842 steps=  701 RMS= 0.99146E-03 Markov E=    -400.7331767     t=   401158.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     101401 E=     -389.9274359620 steps=  753 RMS= 0.73007E-03 Markov E=    -400.7331767     t=   401160.9
Qu     101402 E=     -400.7331983325 steps=  392 RMS= 0.67837E-03 Markov E=    -400.7331767     t=   401162.0
Qu     101403 E=     -400.7331454753 steps=  376 RMS= 0.99879E-03 Markov E=    -400.7331983     t=   401162.9
Qu     101404 E=     -393.5861170324 steps=  581 RMS= 0.93699E-03 Markov E=    -400.7331455     t=   401164.8
Qu     101405 E=     -390.1292888203 steps=  491 RMS= 0.92164E-03 Markov E=    -400.7331455     t=   401166.2
Qu     101406 E=     3292.8420676248 steps=  839 RMS= 0.73909E-03 Markov E=    -400.7331455     t=   401169.0
Qu     101407 E=     -396.2434062504 steps=  377 RMS= 0.81094E-03 Markov E=    -400.7331455     t=   401170.0
Qu     101408 E=     -394.9250545002 steps=  442 RMS= 0.99128E-03 Markov E=    -400.7331455     t=   401171.2
Qu     101409 E=     -390.1293473940 steps=  684 RMS= 0.96088E-03 Markov E=    -400.7331455     t=   401173.5
Qu     101410 E=     -400.7331807023 steps=  278 RMS= 0.95141E-03 Markov E=    -400.7331455     t=   401174.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101411  did not converge
Qu     101411 E=     -388.8701067924 steps=  992 RMS= 0.18334E+12 Markov E=    -400.7331807     t=   401177.6
Qu     101412 E=     -389.5494420907 steps=  770 RMS= 0.91914E-03 Markov E=    -400.7331807     t=   401180.3
Qu     101413 E=     -387.9064649270 steps=  618 RMS= 0.92309E-03 Markov E=    -400.7331807     t=   401182.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101414  did not converge
Qu     101414 E=  1009504.5364821690 steps= 7722 RMS= 0.17546E-01 Markov E=    -400.7331807     t=   401216.1
Qu     101415 E=     -380.6002496535 steps=  629 RMS= 0.64610E-03 Markov E=    -400.7331807     t=   401218.1
Qu     101416 E=     3270.0428665429 steps=  609 RMS= 0.83686E-03 Markov E=    -400.7331807     t=   401220.1
Qu     101417 E=     -390.2015120832 steps=  938 RMS= 0.98072E-03 Markov E=    -400.7331807     t=   401223.4
Qu     101418 E=     -392.6853603168 steps=  508 RMS= 0.98561E-03 Markov E=    -400.7331807     t=   401224.9
Qu     101419 E=     -387.3447820009 steps=  946 RMS= 0.88713E-03 Markov E=    -400.7331807     t=   401228.2
Qu     101420 E=     -390.1291858365 steps=  659 RMS= 0.98456E-03 Markov E=    -400.7331807     t=   401230.3
Qu     101421 E=     -388.4156581029 steps=  585 RMS= 0.83451E-03 Markov E=    -400.7331807     t=   401232.1
Qu     101422 E=     -391.9206692368 steps=  880 RMS= 0.83311E-03 Markov E=    -400.7331807     t=   401235.2
Qu     101423 E=     -394.9250714143 steps=  739 RMS= 0.83124E-03 Markov E=    -400.7331807     t=   401237.7
Qu     101424 E=     -390.1293301188 steps=  769 RMS= 0.94861E-03 Markov E=    -400.7331807     t=   401240.2
Qu     101425 E=     -395.2090204589 steps=  455 RMS= 0.97742E-03 Markov E=    -400.7331807     t=   401241.5
Qu     101426 E=     -388.4156483289 steps=  485 RMS= 0.85770E-03 Markov E=    -400.7331807     t=   401242.9
Qu     101427 E=     -394.9250403648 steps=  707 RMS= 0.89952E-03 Markov E=    -400.7331807     t=   401245.2
Qu     101428 E=     -400.7331902844 steps=  405 RMS= 0.92365E-03 Markov E=    -400.7331807     t=   401246.3
Qu     101429 E=     -400.7332045496 steps=  463 RMS= 0.92376E-03 Markov E=    -400.7331903     t=   401247.6
Qu     101430 E=     -400.7332069761 steps=  512 RMS= 0.91491E-03 Markov E=    -400.7332045     t=   401249.1
Qu     101431 E=     -400.7331587275 steps=  406 RMS= 0.90359E-03 Markov E=    -400.7332070     t=   401250.2
Qu     101432 E=     -400.7331815323 steps=  394 RMS= 0.94794E-03 Markov E=    -400.7331587     t=   401251.2
Qu     101433 E=     -384.4252330707 steps=  616 RMS= 0.88112E-03 Markov E=    -400.7331815     t=   401253.2
Qu     101434 E=     -384.6550829057 steps=  751 RMS= 0.65496E-03 Markov E=    -400.7331815     t=   401255.7
Qu     101435 E=     2980.2900094601 steps=  849 RMS= 0.85051E-03 Markov E=    -400.7331815     t=   401258.7
Qu     101436 E=     -400.7332150887 steps=  506 RMS= 0.96615E-03 Markov E=    -400.7331815     t=   401260.2
Qu     101437 E=     -394.9250607982 steps=  597 RMS= 0.80493E-03 Markov E=    -400.7332151     t=   401262.0
Qu     101438 E=     -386.9405567600 steps=  722 RMS= 0.79426E-03 Markov E=    -400.7332151     t=   401264.4
Qu     101439 E=     -386.3234650254 steps=  675 RMS= 0.78038E-03 Markov E=    -400.7332151     t=   401266.6
Qu     101440 E=     -400.7331988872 steps=  402 RMS= 0.89803E-03 Markov E=    -400.7332151     t=   401267.7
Qu     101441 E=     -379.3180364190 steps=  510 RMS= 0.98004E-03 Markov E=    -400.7331989     t=   401269.2
Qu     101442 E=     -400.0484176712 steps=  585 RMS= 0.88472E-03 Markov E=    -400.7331989     t=   401271.0
Qu     101443 E=     -400.0483389526 steps=  349 RMS= 0.91989E-03 Markov E=    -400.0484177     t=   401271.9
Qu     101444 E=     -400.7335682253 steps=  820 RMS= 0.70227E-03 Markov E=    -400.0483390     t=   401274.6
Qu     101445 E=     -388.4156575525 steps=  628 RMS= 0.70650E-03 Markov E=    -400.7335682     t=   401276.6
Qu     101446 E=     -390.1292510564 steps=  762 RMS= 0.68921E-03 Markov E=    -400.7335682     t=   401279.2
Qu     101447 E=     -400.3596001028 steps=  464 RMS= 0.80882E-03 Markov E=    -400.7335682     t=   401280.5
Qu     101448 E=     -389.6439542676 steps=  562 RMS= 0.95438E-03 Markov E=    -400.3596001     t=   401282.2
Qu     101449 E=     -395.8252329693 steps=  448 RMS= 0.67942E-03 Markov E=    -400.3596001     t=   401283.4
Qu     101450 E=     -400.4744665014 steps=  532 RMS= 0.74003E-03 Markov E=    -400.3596001     t=   401285.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     101451 E=     -390.8660550781 steps=  562 RMS= 0.96627E-03 Markov E=    -400.4744665     t=   401286.7
Qu     101452 E=     -392.4466403247 steps=  757 RMS= 0.96473E-03 Markov E=    -400.4744665     t=   401289.3
Qu     101453 E=     -394.7474273331 steps=  446 RMS= 0.79926E-03 Markov E=    -400.4744665     t=   401290.5
Qu     101454 E=     -388.6897828991 steps=  479 RMS= 0.96901E-03 Markov E=    -400.4744665     t=   401291.9
Qu     101455 E=     -386.4650931577 steps=  723 RMS= 0.83158E-03 Markov E=    -400.4744665     t=   401294.2
Qu     101456 E=     -390.8660115564 steps=  568 RMS= 0.98032E-03 Markov E=    -400.4744665     t=   401295.9
Qu     101457 E=     -394.7473787218 steps=  482 RMS= 0.91252E-03 Markov E=    -400.4744665     t=   401297.3
Qu     101458 E=     -384.1649077075 steps=  793 RMS= 0.50488E-03 Markov E=    -400.4744665     t=   401300.0
Qu     101459 E=     -389.5268253349 steps=  672 RMS= 0.93228E-03 Markov E=    -400.4744665     t=   401302.2
Qu     101460 E=     -394.7474322011 steps=  555 RMS= 0.96643E-03 Markov E=    -400.4744665     t=   401303.9
Qu     101461 E=     -400.4744535384 steps=  358 RMS= 0.68976E-03 Markov E=    -400.4744665     t=   401304.8
Qu     101462 E=     -388.2830634695 steps=  797 RMS= 0.85646E-03 Markov E=    -400.4744535     t=   401307.5
Qu     101463 E=     -388.5080716534 steps=  660 RMS= 0.96584E-03 Markov E=    -400.4744535     t=   401309.6
Qu     101464 E=     -390.8659837258 steps=  561 RMS= 0.94315E-03 Markov E=    -400.4744535     t=   401311.3
Qu     101465 E=     -386.8616912781 steps=  636 RMS= 0.81084E-03 Markov E=    -400.4744535     t=   401313.3
Qu     101466 E=     -391.4896471576 steps=  799 RMS= 0.50124E-03 Markov E=    -400.4744535     t=   401316.0
Qu     101467 E=     -387.2585698707 steps=  948 RMS= 0.93427E-03 Markov E=    -400.4744535     t=   401319.4
Qu     101468 E=     -367.8402358403 steps=  680 RMS= 0.98898E-03 Markov E=    -400.4744535     t=   401321.6
Qu     101469 E=     -387.0058647367 steps=  923 RMS= 0.80464E-03 Markov E=    -400.4744535     t=   401324.8
Qu     101470 E=     -383.3644467816 steps=  555 RMS= 0.76004E-03 Markov E=    -400.4744535     t=   401326.6
Qu     101471 E=     -389.6625088159 steps=  811 RMS= 0.83251E-03 Markov E=    -400.4744535     t=   401329.4
Qu     101472 E=     -399.6690412316 steps=  405 RMS= 0.82621E-03 Markov E=    -400.4744535     t=   401330.5
Qu     101473 E=     -387.3313771450 steps=  616 RMS= 0.89007E-03 Markov E=    -399.6690412     t=   401332.4
Qu     101474 E=     -389.6752426182 steps=  440 RMS= 0.97670E-03 Markov E=    -399.6690412     t=   401333.6
Qu     101475 E=     -385.2646514223 steps=  743 RMS= 0.80006E-03 Markov E=    -399.6690412     t=   401336.2
Qu     101476 E=     -399.6689570712 steps=  367 RMS= 0.98766E-03 Markov E=    -399.6690412     t=   401337.1
Qu     101477 E=     -384.7659880022 steps=  665 RMS= 0.92792E-03 Markov E=    -399.6689571     t=   401339.3
Qu     101478 E=     -383.2526724264 steps=  542 RMS= 0.91196E-03 Markov E=    -399.6689571     t=   401340.9
Qu     101479 E=     -394.8569318908 steps=  437 RMS= 0.83403E-03 Markov E=    -399.6689571     t=   401342.1
Qu     101480 E=     -386.2366725854 steps=  520 RMS= 0.87800E-03 Markov E=    -399.6689571     t=   401343.7
Qu     101481 E=     -388.3695587021 steps=  457 RMS= 0.88533E-03 Markov E=    -399.6689571     t=   401345.0
Qu     101482 E=     -382.0669786753 steps=  756 RMS= 0.95693E-03 Markov E=    -399.6689571     t=   401347.5
Qu     101483 E=     -394.8568611954 steps=  395 RMS= 0.87854E-03 Markov E=    -399.6689571     t=   401348.5
Qu     101484 E=     -399.6689495778 steps=  323 RMS= 0.99023E-03 Markov E=    -399.6689571     t=   401349.3
Qu     101485 E=     -394.8569485545 steps=  465 RMS= 0.66795E-03 Markov E=    -399.6689496     t=   401350.6
Qu     101486 E=     -394.8569160217 steps=  441 RMS= 0.98597E-03 Markov E=    -399.6689496     t=   401351.9
Qu     101487 E=     -389.0232638587 steps=  818 RMS= 0.53958E-03 Markov E=    -399.6689496     t=   401354.6
Qu     101488 E=     -399.6690386920 steps=  375 RMS= 0.88157E-03 Markov E=    -399.6689496     t=   401355.6
Qu     101489 E=     -388.3695327842 steps=  530 RMS= 0.92049E-03 Markov E=    -399.6690387     t=   401357.2
Qu     101490 E=     -399.6690522014 steps=  444 RMS= 0.99882E-03 Markov E=    -399.6690387     t=   401358.4
Qu     101491 E=     -399.6810031154 steps=  629 RMS= 0.96867E-03 Markov E=    -399.6690522     t=   401360.4
Qu     101492 E=     -394.2660131303 steps=  515 RMS= 0.97625E-03 Markov E=    -399.6810031     t=   401361.9
Qu     101493 E=     -378.6554694545 steps=  816 RMS= 0.77623E-03 Markov E=    -399.6810031     t=   401364.6
Qu     101494 E=     -399.6810235052 steps=  430 RMS= 0.80778E-03 Markov E=    -399.6810031     t=   401365.8
Qu     101495 E=     -388.5597402324 steps=  767 RMS= 0.75334E-03 Markov E=    -399.6810235     t=   401368.4
Qu     101496 E=     -399.6809848852 steps=  345 RMS= 0.97922E-03 Markov E=    -399.6810235     t=   401369.2
Qu     101497 E=     -384.4764492133 steps=  504 RMS= 0.80431E-03 Markov E=    -399.6809849     t=   401370.7
Qu     101498 E=     -399.6810119519 steps=  434 RMS= 0.99358E-03 Markov E=    -399.6809849     t=   401371.9
Qu     101499 E=     -394.2659511723 steps=  444 RMS= 0.72943E-03 Markov E=    -399.6810120     t=   401373.2
Qu     101500 E=     -399.6810078495 steps=  342 RMS= 0.95102E-03 Markov E=    -399.6810120     t=   401374.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     101501 E=     -399.6809672351 steps=  357 RMS= 0.91478E-03 Markov E=    -399.6810078     t=   401375.0
Qu     101502 E=     -394.2659647927 steps=  812 RMS= 0.98322E-03 Markov E=    -399.6809672     t=   401377.8
Qu     101503 E=     -394.2660148450 steps=  484 RMS= 0.84643E-03 Markov E=    -399.6809672     t=   401379.2
Qu     101504 E=     -387.6007349391 steps=  378 RMS= 0.97336E-03 Markov E=    -399.6809672     t=   401380.1
WARNING - Quench  101505  did not converge
Qu     101505 E=  1015573.6455791490 steps=10000 RMS=  1.2047     Markov E=    -399.6809672     t=   401424.4
Qu     101506 E=     -399.6813392028 steps=  523 RMS= 0.96010E-03 Markov E=    -399.6809672     t=   401426.0
Qu     101507 E=     -385.5593811275 steps=  786 RMS= 0.97797E-03 Markov E=    -399.6813392     t=   401428.6
Qu     101508 E=     -380.9344904981 steps=  725 RMS= 0.77010E-03 Markov E=    -399.6813392     t=   401431.0
Qu     101509 E=     -385.6825317658 steps=  768 RMS= 0.89844E-03 Markov E=    -399.6813392     t=   401433.5
Qu     101510 E=     -399.6810125337 steps=  430 RMS= 0.93200E-03 Markov E=    -399.6813392     t=   401434.6
Qu     101511 E=     -385.6826101326 steps=  816 RMS= 0.45199E-03 Markov E=    -399.6810125     t=   401437.4
Qu     101512 E=     -385.6821942831 steps=  744 RMS= 0.79665E-03 Markov E=    -399.6810125     t=   401439.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101513  did not converge
Qu     101513 E=   557872.2647239183 steps= 7902 RMS= 0.33383E-02 Markov E=    -399.6810125     t=   401475.0
Qu     101514 E=     -399.6809703748 steps=  397 RMS= 0.89128E-03 Markov E=    -399.6810125     t=   401476.0
Qu     101515 E=     -383.0054779287 steps=  760 RMS= 0.82472E-03 Markov E=    -399.6809704     t=   401478.6
Qu     101516 E=     -399.6810188830 steps=  406 RMS= 0.97542E-03 Markov E=    -399.6809704     t=   401479.7
Qu     101517 E=     -399.6810300431 steps=  484 RMS= 0.86062E-03 Markov E=    -399.6810189     t=   401481.1
Qu     101518 E=     -394.2660064178 steps=  692 RMS= 0.80975E-03 Markov E=    -399.6810300     t=   401483.3
Qu     101519 E=     -394.2659826611 steps=  483 RMS= 0.92229E-03 Markov E=    -399.6810300     t=   401484.7
Qu     101520 E=     -389.0232619907 steps=  836 RMS= 0.72455E-03 Markov E=    -399.6810300     t=   401487.6
Qu     101521 E=     -390.3632584817 steps=  478 RMS= 0.75974E-03 Markov E=    -399.6810300     t=   401489.0
Qu     101522 E=     -386.1991988629 steps=  831 RMS= 0.95302E-03 Markov E=    -399.6810300     t=   401491.7
Qu     101523 E=     -399.6810246110 steps=  989 RMS= 0.88864E-03 Markov E=    -399.6810300     t=   401495.2
Qu     101524 E=     -389.4302841401 steps=  494 RMS= 0.92882E-03 Markov E=    -399.6810246     t=   401496.7
Qu     101525 E=     -399.6810066454 steps=  376 RMS= 0.94957E-03 Markov E=    -399.6810246     t=   401497.7
Qu     101526 E=     -383.2814448799 steps=  835 RMS= 0.97430E-03 Markov E=    -399.6810066     t=   401500.5
Qu     101527 E=     -383.4419140944 steps=  740 RMS= 0.41808E-03 Markov E=    -399.6810066     t=   401503.0
Qu     101528 E=     -394.2660295326 steps=  770 RMS= 0.87192E-03 Markov E=    -399.6810066     t=   401505.6
Qu     101529 E=     -394.2660362255 steps=  648 RMS= 0.85333E-03 Markov E=    -399.6810066     t=   401507.7
Qu     101530 E=     -399.6809998104 steps=  444 RMS= 0.78491E-03 Markov E=    -399.6810066     t=   401508.9
Qu     101531 E=     -399.6809952513 steps=  378 RMS= 0.93543E-03 Markov E=    -399.6809998     t=   401509.9
Qu     101532 E=     -399.6809143223 steps=  338 RMS= 0.83993E-03 Markov E=    -399.6809953     t=   401510.7
Qu     101533 E=     -387.3055596973 steps=  417 RMS= 0.93419E-03 Markov E=    -399.6809143     t=   401511.8
Qu     101534 E=     2100.5753398892 steps=  788 RMS= 0.83493E-03 Markov E=    -399.6809143     t=   401514.5
Qu     101535 E=     -399.6808317567 steps=  369 RMS= 0.96440E-03 Markov E=    -399.6809143     t=   401515.5
Qu     101536 E=     -386.8747683684 steps=  812 RMS= 0.95303E-03 Markov E=    -399.6808318     t=   401518.1
Qu     101537 E=     -389.0232637784 steps=  904 RMS= 0.82997E-03 Markov E=    -399.6808318     t=   401521.3
Qu     101538 E=     -384.1905087444 steps=  855 RMS= 0.79391E-03 Markov E=    -399.6808318     t=   401524.3
Qu     101539 E=     -394.2660446707 steps= 1045 RMS= 0.97121E-03 Markov E=    -399.6808318     t=   401528.1
Qu     101540 E=     -387.3166069973 steps=  571 RMS= 0.95670E-03 Markov E=    -399.6808318     t=   401529.9
Qu     101541 E=     -387.6007859235 steps=  512 RMS= 0.91387E-03 Markov E=    -399.6808318     t=   401531.4
Qu     101542 E=     -399.6810017810 steps=  407 RMS= 0.97220E-03 Markov E=    -399.6808318     t=   401532.5
Qu     101543 E=     -399.6808654381 steps=  301 RMS= 0.93777E-03 Markov E=    -399.6810018     t=   401533.2
Qu     101544 E=     -387.6053286075 steps=  743 RMS= 0.70156E-03 Markov E=    -399.6808654     t=   401535.6
Qu     101545 E=     -389.1559378619 steps=  576 RMS= 0.91382E-03 Markov E=    -399.6808654     t=   401537.5
Qu     101546 E=     -399.6810112325 steps=  396 RMS= 0.83430E-03 Markov E=    -399.6808654     t=   401538.5
Qu     101547 E=     -388.9914927824 steps=  821 RMS= 0.78483E-03 Markov E=    -399.6810112     t=   401541.3
Qu     101548 E=     -394.8569408625 steps=  836 RMS= 0.97538E-03 Markov E=    -399.6810112     t=   401544.2
Qu     101549 E=     -394.2663391994 steps=  772 RMS= 0.99439E-03 Markov E=    -399.6810112     t=   401546.8
Qu     101550 E=     -399.6809338164 steps=  402 RMS= 0.99583E-03 Markov E=    -399.6810112     t=   401547.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     101551 E=     -387.6053415338 steps=  505 RMS= 0.90478E-03 Markov E=    -399.6809338     t=   401549.4
Qu     101552 E=     -388.2352846531 steps=  496 RMS= 0.94272E-03 Markov E=    -399.6809338     t=   401550.8
Qu     101553 E=     -399.6809929456 steps=  474 RMS= 0.98673E-03 Markov E=    -399.6809338     t=   401552.1
Qu     101554 E=     -388.7512891645 steps=  830 RMS= 0.85964E-03 Markov E=    -399.6809929     t=   401555.0
Qu     101555 E=     -391.8577616210 steps=  436 RMS= 0.93490E-03 Markov E=    -399.6809929     t=   401556.2
Qu     101556 E=     -394.2660284907 steps=  852 RMS= 0.55569E-03 Markov E=    -399.6809929     t=   401559.1
Qu     101557 E=     -385.6847358844 steps=  714 RMS= 0.93220E-03 Markov E=    -399.6809929     t=   401561.4
Qu     101558 E=     -387.6053166160 steps=  416 RMS= 0.96192E-03 Markov E=    -399.6809929     t=   401562.5
Qu     101559 E=     -394.8568821378 steps=  702 RMS= 0.93378E-03 Markov E=    -399.6809929     t=   401564.9
Qu     101560 E=     -399.6808036957 steps=  319 RMS= 0.95705E-03 Markov E=    -399.6809929     t=   401565.6
Qu     101561 E=     -386.9764461816 steps=  763 RMS= 0.63562E-03 Markov E=    -399.6808037     t=   401568.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101562  did not converge
Qu     101562 E=   557877.6829444142 steps= 5449 RMS= 0.10180E-01 Markov E=    -399.6808037     t=   401592.4
Qu     101563 E=     -389.1930662215 steps=  550 RMS= 0.93930E-03 Markov E=    -399.6808037     t=   401594.1
Qu     101564 E=     -399.6809157362 steps=  312 RMS= 0.84914E-03 Markov E=    -399.6808037     t=   401594.8
Qu     101565 E=     -399.6810218926 steps=  408 RMS= 0.85972E-03 Markov E=    -399.6809157     t=   401595.9
Qu     101566 E=     -386.2071065198 steps=  677 RMS= 0.89989E-03 Markov E=    -399.6810219     t=   401598.0
Qu     101567 E=     -394.2659695785 steps=  472 RMS= 0.84137E-03 Markov E=    -399.6810219     t=   401599.4
Qu     101568 E=     -399.6809792707 steps=  404 RMS= 0.99048E-03 Markov E=    -399.6810219     t=   401600.5
Qu     101569 E=     -381.7909182726 steps=  603 RMS= 0.86379E-03 Markov E=    -399.6809793     t=   401602.3
Qu     101570 E=     -385.4304375268 steps=  560 RMS= 0.82396E-03 Markov E=    -399.6809793     t=   401604.0
Qu     101571 E=     -394.2658532656 steps=  708 RMS= 0.78578E-03 Markov E=    -399.6809793     t=   401606.4
Qu     101572 E=     -399.6809990068 steps=  372 RMS= 0.99171E-03 Markov E=    -399.6809793     t=   401607.3
Qu     101573 E=     -399.6809788121 steps=  368 RMS= 0.99026E-03 Markov E=    -399.6809990     t=   401608.3
Qu     101574 E=     -400.3595958670 steps=  577 RMS= 0.85411E-03 Markov E=    -399.6809788     t=   401610.1
Qu     101575 E=     -386.4642012073 steps=  657 RMS= 0.84092E-03 Markov E=    -400.3595959     t=   401612.2
Qu     101576 E=     -388.1230412531 steps=  594 RMS= 0.81179E-03 Markov E=    -400.3595959     t=   401614.0
Qu     101577 E=     -399.6690637164 steps=  490 RMS= 0.73260E-03 Markov E=    -400.3595959     t=   401615.5
Qu     101578 E=     -394.4698008444 steps=  533 RMS= 0.68262E-03 Markov E=    -400.3595959     t=   401617.1
Qu     101579 E=     -394.4698099831 steps=  641 RMS= 0.88685E-03 Markov E=    -400.3595959     t=   401619.1
Qu     101580 E=     -400.3596223881 steps=  647 RMS= 0.50810E-03 Markov E=    -400.3595959     t=   401621.2
Qu     101581 E=     -400.3595911619 steps=  500 RMS= 0.89304E-03 Markov E=    -400.3596224     t=   401622.7
Qu     101582 E=     6794.5596616941 steps= 1140 RMS= 0.96081E-03 Markov E=    -400.3595912     t=   401627.0
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     101583 E=     -389.6625228075 steps=  661 RMS= 0.98904E-03 Markov E=    -400.3595912     t=   401629.1
Qu     101584 E=     -386.9958226423 steps=  768 RMS= 0.95110E-03 Markov E=    -400.3595912     t=   401631.8
Qu     101585 E=     -400.3596109189 steps=  579 RMS= 0.89771E-03 Markov E=    -400.3595912     t=   401633.6
Qu     101586 E=     -400.3595461823 steps=  342 RMS= 0.86482E-03 Markov E=    -400.3596109     t=   401634.5
Qu     101587 E=     -400.3595514559 steps=  360 RMS= 0.93092E-03 Markov E=    -400.3595462     t=   401635.4
Qu     101588 E=     -400.3596207136 steps=  424 RMS= 0.97074E-03 Markov E=    -400.3595515     t=   401636.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101589  did not converge
Qu     101589 E=  1006605.0307892690 steps=  187 RMS=  378.12     Markov E=    -400.3596207     t=   401637.6
THR    3 in SEG  1 has undergone CA inversion. IICD=    33
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     101590 E=     -400.3596044496 steps=  399 RMS= 0.81592E-03 Markov E=    -400.3596207     t=   401638.6
Qu     101591 E=     -386.2753967346 steps=  796 RMS= 0.89561E-03 Markov E=    -400.3596044     t=   401641.3
Qu     101592 E=     -400.3595923462 steps=  342 RMS= 0.86992E-03 Markov E=    -400.3596044     t=   401642.2
Qu     101593 E=     -390.8667814773 steps=  668 RMS= 0.82677E-03 Markov E=    -400.3595923     t=   401644.3
Qu     101594 E=     -389.5272736333 steps=  770 RMS= 0.96276E-03 Markov E=    -400.3595923     t=   401646.9
Qu     101595 E=     -392.4688266164 steps=  831 RMS= 0.80905E-03 Markov E=    -400.3595923     t=   401649.7
Qu     101596 E=     -389.5272409378 steps=  800 RMS= 0.83729E-03 Markov E=    -400.3595923     t=   401652.4
Qu     101597 E=     -399.1860158462 steps=  647 RMS= 0.84764E-03 Markov E=    -400.3595923     t=   401654.5
Qu     101598 E=     3312.2647750026 steps=  778 RMS= 0.77461E-03 Markov E=    -399.1860158     t=   401657.2
Qu     101599 E=     -388.2969353638 steps=  550 RMS= 0.94550E-03 Markov E=    -399.1860158     t=   401658.9
Qu     101600 E=     3312.4073827267 steps=  458 RMS= 0.89628E-03 Markov E=    -399.1860158     t=   401660.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     101601 E=     -386.9672888590 steps=  453 RMS= 0.87202E-03 Markov E=    -399.1860158     t=   401661.5
Qu     101602 E=     -394.0636818478 steps=  656 RMS= 0.79146E-03 Markov E=    -399.1860158     t=   401663.6
Qu     101603 E=     -398.5439702388 steps=  508 RMS= 0.99768E-03 Markov E=    -399.1860158     t=   401665.1
Qu     101604 E=     -398.5439868539 steps=  448 RMS= 0.50836E-03 Markov E=    -398.5439702     t=   401666.3
Qu     101605 E=     -393.6659339076 steps=  825 RMS= 0.98619E-03 Markov E=    -398.5439869     t=   401669.1
Qu     101606 E=     -392.7319381580 steps=  603 RMS= 0.71368E-03 Markov E=    -398.5439869     t=   401671.0
Qu     101607 E=   147666.3042240800 steps= 5282 RMS= 0.90564E-03 Markov E=    -398.5439869     t=   401693.8
Qu     101608 E=     -398.5439601103 steps=  471 RMS= 0.99717E-03 Markov E=    -398.5439869     t=   401695.2
Qu     101609 E=     -393.2274607423 steps=  564 RMS= 0.91656E-03 Markov E=    -398.5439601     t=   401697.0
Qu     101610 E=     -380.5971909544 steps=  473 RMS= 0.90929E-03 Markov E=    -398.5439601     t=   401698.4
Qu     101611 E=     -393.4248271805 steps=  495 RMS= 0.90185E-03 Markov E=    -398.5439601     t=   401699.8
Qu     101612 E=     -397.2828477697 steps=  334 RMS= 0.86380E-03 Markov E=    -398.5439601     t=   401700.6
Qu     101613 E=     -397.2829678991 steps=  434 RMS= 0.96420E-03 Markov E=    -397.2828478     t=   401701.8
Qu     101614 E=     -392.1290241551 steps=  538 RMS= 0.92677E-03 Markov E=    -397.2829679     t=   401703.5
Qu     101615 E=     -384.5405586113 steps=  705 RMS= 0.75830E-03 Markov E=    -397.2829679     t=   401705.9
Qu     101616 E=     -397.2829841417 steps=  426 RMS= 0.86837E-03 Markov E=    -397.2829679     t=   401707.0
Qu     101617 E=     -392.4386487457 steps=  683 RMS= 0.90102E-03 Markov E=    -397.2829841     t=   401709.3
Qu     101618 E=     -398.3157566406 steps=  476 RMS= 0.90319E-03 Markov E=    -397.2829841     t=   401710.6
Qu     101619 E=     -390.7559235718 steps=  742 RMS= 0.91415E-03 Markov E=    -398.3157566     t=   401713.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101620  did not converge
Qu     101620 E=   561712.6338154628 steps= 8012 RMS= 0.15198E-01 Markov E=    -398.3157566     t=   401748.3
Qu     101621 E=     -390.1816388806 steps=  606 RMS= 0.80720E-03 Markov E=    -398.3157566     t=   401750.2
Qu     101622 E=     -375.6313872550 steps=  794 RMS= 0.95707E-03 Markov E=    -398.3157566     t=   401752.7
Qu     101623 E=     -390.1816543177 steps=  598 RMS= 0.78087E-03 Markov E=    -398.3157566     t=   401754.6
Qu     101624 E=     -389.2595818127 steps=  765 RMS= 0.67717E-03 Markov E=    -398.3157566     t=   401757.1
Qu     101625 E=     -383.1251458804 steps=  580 RMS= 0.97748E-03 Markov E=    -398.3157566     t=   401758.9
Qu     101626 E=     -382.3892417807 steps=  686 RMS= 0.94583E-03 Markov E=    -398.3157566     t=   401761.1
Qu     101627 E=     -398.3156892622 steps=  403 RMS= 0.87798E-03 Markov E=    -398.3157566     t=   401762.2
Qu     101628 E=     -387.5088031326 steps=  447 RMS= 0.95786E-03 Markov E=    -398.3156893     t=   401763.5
Qu     101629 E=     -398.2792814544 steps=  370 RMS= 0.94408E-03 Markov E=    -398.3156893     t=   401764.4
Qu     101630 E=     -384.0540816645 steps=  679 RMS= 0.96798E-03 Markov E=    -398.3156893     t=   401766.6
Qu     101631 E=     -392.9324677492 steps=  606 RMS= 0.87468E-03 Markov E=    -398.3156893     t=   401768.9
Qu     101632 E=     -377.9529547513 steps=  693 RMS= 0.90115E-03 Markov E=    -398.3156893     t=   401771.6
Qu     101633 E=     -384.4428561891 steps=  962 RMS= 0.92591E-03 Markov E=    -398.3156893     t=   401775.5
Qu     101634 E=     -396.1282315843 steps=  411 RMS= 0.94001E-03 Markov E=    -398.3156893     t=   401776.7
Qu     101635 E=     -396.1282179262 steps=  416 RMS= 0.82930E-03 Markov E=    -396.1282316     t=   401778.0
Qu     101636 E=     -380.0300407546 steps= 1086 RMS= 0.75576E-03 Markov E=    -396.1282179     t=   401782.8
Qu     101637 E=     -394.4742414296 steps=  453 RMS= 0.94412E-03 Markov E=    -396.1282179     t=   401784.2
Qu     101638 E=     -396.1281970037 steps=  373 RMS= 0.96336E-03 Markov E=    -396.1282179     t=   401785.3
Qu     101639 E=     -396.1282325944 steps=  339 RMS= 0.79496E-03 Markov E=    -396.1281970     t=   401786.2
Qu     101640 E=     -388.1141881432 steps=  495 RMS= 0.93744E-03 Markov E=    -396.1282326     t=   401787.8
Qu     101641 E=     -396.1282439251 steps=  450 RMS= 0.75564E-03 Markov E=    -396.1282326     t=   401789.3
Qu     101642 E=     -387.8917506477 steps=  575 RMS= 0.80185E-03 Markov E=    -396.1282439     t=   401791.3
Qu     101643 E=     -396.1282227213 steps=  340 RMS= 0.80741E-03 Markov E=    -396.1282439     t=   401792.2
Qu     101644 E=     -396.1282056664 steps=  463 RMS= 0.94935E-03 Markov E=    -396.1282227     t=   401793.7
Qu     101645 E=     -396.1282011243 steps=  822 RMS= 0.91771E-03 Markov E=    -396.1282057     t=   401797.1
Qu     101646 E=     -388.1141704384 steps=  490 RMS= 0.98756E-03 Markov E=    -396.1282011     t=   401798.7
Qu     101647 E=     -383.8196747793 steps=  552 RMS= 0.97428E-03 Markov E=    -396.1282011     t=   401800.6
Qu     101648 E=     -396.1282468242 steps=  457 RMS= 0.83998E-03 Markov E=    -396.1282011     t=   401802.1
Qu     101649 E=     3271.5660093224 steps=  659 RMS= 0.82980E-03 Markov E=    -396.1282468     t=   401804.6
Qu     101650 E=     -396.1282494672 steps=  481 RMS= 0.78153E-03 Markov E=    -396.1282468     t=   401806.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     101651 E=     -382.8544606411 steps=  649 RMS= 0.83546E-03 Markov E=    -396.1282495     t=   401808.4
Qu     101652 E=     -388.1583461104 steps=  669 RMS= 0.92920E-03 Markov E=    -396.1282495     t=   401810.6
Qu     101653 E=     2971.5645375847 steps=  722 RMS= 0.90486E-03 Markov E=    -396.1282495     t=   401813.0
Qu     101654 E=     -388.2748876279 steps=  426 RMS= 0.94579E-03 Markov E=    -396.1282495     t=   401814.2
Qu     101655 E=     -396.1282177054 steps=  711 RMS= 0.79596E-03 Markov E=    -396.1282495     t=   401816.5
Qu     101656 E=     -389.1965040104 steps=  447 RMS= 0.97549E-03 Markov E=    -396.1282177     t=   401817.7
Qu     101657 E=     -388.1141734672 steps=  453 RMS= 0.85477E-03 Markov E=    -396.1282177     t=   401819.0
Qu     101658 E=     -396.1282391814 steps=  395 RMS= 0.97950E-03 Markov E=    -396.1282177     t=   401820.0
Qu     101659 E=     -384.6934441800 steps=  684 RMS= 0.84526E-03 Markov E=    -396.1282392     t=   401822.3
Qu     101660 E=     -378.0031829794 steps=  575 RMS= 0.78977E-03 Markov E=    -396.1282392     t=   401824.0
Qu     101661 E=     -388.1141796253 steps=  406 RMS= 0.97190E-03 Markov E=    -396.1282392     t=   401825.1
Qu     101662 E=     -384.9258057350 steps=  563 RMS= 0.91116E-03 Markov E=    -396.1282392     t=   401826.8
Qu     101663 E=     -396.1183842148 steps=  716 RMS= 0.70655E-03 Markov E=    -396.1282392     t=   401829.1
Qu     101664 E=     -388.2969751211 steps=  466 RMS= 0.76199E-03 Markov E=    -396.1183842     t=   401830.4
Qu     101665 E=     -388.1582645335 steps=  416 RMS= 0.92370E-03 Markov E=    -396.1183842     t=   401831.5
Qu     101666 E=     -388.2749025938 steps=  438 RMS= 0.70357E-03 Markov E=    -396.1183842     t=   401832.7
Qu     101667 E=     2088.4690143743 steps=  529 RMS= 0.90523E-03 Markov E=    -396.1183842     t=   401834.3
Qu     101668 E=     -388.1167889536 steps=  410 RMS= 0.89838E-03 Markov E=    -396.1183842     t=   401835.3
Qu     101669 E=     -389.6195220510 steps=  707 RMS= 0.81007E-03 Markov E=    -396.1183842     t=   401837.7
Qu     101670 E=     -396.4746876736 steps=  491 RMS= 0.95292E-03 Markov E=    -396.1183842     t=   401839.1
Qu     101671 E=     -384.8427860623 steps=  498 RMS= 0.75222E-03 Markov E=    -396.4746877     t=   401840.5
Qu     101672 E=     -396.4746784218 steps=  416 RMS= 0.90975E-03 Markov E=    -396.4746877     t=   401841.6
Qu     101673 E=     -388.4226052870 steps=  451 RMS= 0.93901E-03 Markov E=    -396.4746784     t=   401842.9
Qu     101674 E=     -386.9317928927 steps=  701 RMS= 0.91737E-03 Markov E=    -396.4746784     t=   401845.2
Qu     101675 E=     -396.4935414285 steps=  637 RMS= 0.72375E-03 Markov E=    -396.4746784     t=   401847.2
Qu     101676 E=     -388.4226503006 steps=  806 RMS= 0.58193E-03 Markov E=    -396.4935414     t=   401850.0
Qu     101677 E=     -396.4746148470 steps=  376 RMS= 0.91729E-03 Markov E=    -396.4935414     t=   401850.9
Qu     101678 E=     -396.4746737131 steps=  332 RMS= 0.90170E-03 Markov E=    -396.4746148     t=   401851.7
Qu     101679 E=     -388.4105954885 steps=  539 RMS= 0.74473E-03 Markov E=    -396.4746737     t=   401853.3
Qu     101680 E=     -396.4746719911 steps=  454 RMS= 0.98987E-03 Markov E=    -396.4746737     t=   401854.7
Qu     101681 E=     -388.4105848326 steps=  379 RMS= 0.74316E-03 Markov E=    -396.4746720     t=   401855.8
Qu     101682 E=     -396.3824862277 steps=  429 RMS= 0.97833E-03 Markov E=    -396.4746720     t=   401857.1
Qu     101683 E=     -390.2930877262 steps=  493 RMS= 0.84212E-03 Markov E=    -396.3824862     t=   401858.8
Qu     101684 E=     -396.3824468538 steps=  412 RMS= 0.98104E-03 Markov E=    -396.3824862     t=   401860.1
Qu     101685 E=     -385.3078508395 steps=  662 RMS= 0.93199E-03 Markov E=    -396.3824469     t=   401862.6
Qu     101686 E=     -384.7335569897 steps=  794 RMS= 0.82171E-03 Markov E=    -396.3824469     t=   401865.8
Qu     101687 E=     -392.3474685647 steps=  391 RMS= 0.92611E-03 Markov E=    -396.3824469     t=   401866.9
Qu     101688 E=     -387.2170690702 steps=  787 RMS= 0.81719E-03 Markov E=    -396.3824469     t=   401870.2
Qu     101689 E=     -385.9977688223 steps=  553 RMS= 0.79220E-03 Markov E=    -396.3824469     t=   401872.1
Qu     101690 E=     -396.3823707908 steps=  343 RMS= 0.91102E-03 Markov E=    -396.3824469     t=   401873.0
Qu     101691 E=     -384.2162540764 steps=  693 RMS= 0.94746E-03 Markov E=    -396.3823708     t=   401875.7
Qu     101692 E=     -388.3951158334 steps=  517 RMS= 0.68587E-03 Markov E=    -396.3823708     t=   401877.5
Qu     101693 E=     -396.3824726241 steps=  383 RMS= 0.92897E-03 Markov E=    -396.3823708     t=   401878.6
Qu     101694 E=     -383.5912428724 steps=  385 RMS= 0.95531E-03 Markov E=    -396.3824726     t=   401879.7
Qu     101695 E=     -383.0551936508 steps=  715 RMS= 0.97641E-03 Markov E=    -396.3824726     t=   401882.5
Qu     101696 E=     -385.9977944040 steps=  528 RMS= 0.96668E-03 Markov E=    -396.3824726     t=   401884.3
Qu     101697 E=     -387.6262354200 steps=  657 RMS= 0.78172E-03 Markov E=    -396.3824726     t=   401886.8
Qu     101698 E=     -387.8956781250 steps=  831 RMS= 0.64559E-03 Markov E=    -396.3824726     t=   401890.2
Qu     101699 E=     -384.3585406053 steps=  614 RMS= 0.97576E-03 Markov E=    -396.3824726     t=   401892.5
Qu     101700 E=     3286.4834783995 steps=  848 RMS= 0.96067E-03 Markov E=    -396.3824726     t=   401896.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     101701 E=     -385.2965277675 steps=  791 RMS= 0.94086E-03 Markov E=    -396.3824726     t=   401899.0
Qu     101702 E=     -391.8835488292 steps=  416 RMS= 0.95036E-03 Markov E=    -396.3824726     t=   401900.1
Qu     101703 E=     -396.3824724788 steps=  338 RMS= 0.99886E-03 Markov E=    -396.3824726     t=   401901.0
Qu     101704 E=     -389.3148085209 steps=  847 RMS= 0.91265E-03 Markov E=    -396.3824725     t=   401903.9
Qu     101705 E=     -396.3824650009 steps=  408 RMS= 0.74550E-03 Markov E=    -396.3824725     t=   401905.0
Qu     101706 E=     -388.7084678406 steps=  791 RMS= 0.92240E-03 Markov E=    -396.3824650     t=   401907.7
Qu     101707 E=     -382.4519364232 steps=  403 RMS= 0.99518E-03 Markov E=    -396.3824650     t=   401908.8
Qu     101708 E=     3273.2269231268 steps=  484 RMS= 0.95751E-03 Markov E=    -396.3824650     t=   401910.2
Qu     101709 E=     -368.2962291632 steps= 1179 RMS= 0.91105E-03 Markov E=    -396.3824650     t=   401914.6
Qu     101710 E=     2940.6294229056 steps=  952 RMS= 0.73251E-03 Markov E=    -396.3824650     t=   401917.9
Qu     101711 E=     -391.5011661056 steps=  392 RMS= 0.98835E-03 Markov E=    -396.3824650     t=   401918.9
Qu     101712 E=     -396.3824572152 steps=  320 RMS= 0.88984E-03 Markov E=    -396.3824650     t=   401919.7
Qu     101713 E=     -392.3474423350 steps=  431 RMS= 0.93060E-03 Markov E=    -396.3824572     t=   401920.9
Qu     101714 E=     -384.2159857209 steps=  690 RMS= 0.94162E-03 Markov E=    -396.3824572     t=   401923.2
Qu     101715 E=     -396.3824872408 steps=  425 RMS= 0.80986E-03 Markov E=    -396.3824572     t=   401924.3
Qu     101716 E=     -390.8136105049 steps=  645 RMS= 0.90078E-03 Markov E=    -396.3824872     t=   401926.5
Qu     101717 E=     -384.1033066996 steps=  631 RMS= 0.82267E-03 Markov E=    -396.3824872     t=   401928.5
Qu     101718 E=     -387.2167981220 steps=  379 RMS= 0.95708E-03 Markov E=    -396.3824872     t=   401929.5
Qu     101719 E=   147644.6373903291 steps= 4431 RMS= 0.95712E-03 Markov E=    -387.2167981     t=   401948.4
Qu     101720 E=     -384.2002888505 steps=  876 RMS= 0.54067E-03 Markov E=    -387.2167981     t=   401952.0
Qu     101721 E=     2970.7141030200 steps=  644 RMS= 0.94555E-03 Markov E=    -384.2002889     t=   401954.5
Qu     101722 E=     -384.2163123776 steps=  413 RMS= 0.89212E-03 Markov E=    -384.2002889     t=   401955.8
Qu     101723 E=     -385.9977541438 steps=  480 RMS= 0.84135E-03 Markov E=    -384.2163124     t=   401957.3
Qu     101724 E=     -383.6394944827 steps=  606 RMS= 0.92059E-03 Markov E=    -385.9977541     t=   401959.6
Qu     101725 E=     -380.7861537834 steps=  357 RMS= 0.98875E-03 Markov E=    -385.9977541     t=   401960.5
Qu     101726 E=     -385.9977371625 steps=  463 RMS= 0.71981E-03 Markov E=    -385.9977541     t=   401962.0
Qu     101727 E=     -388.7084867062 steps=  698 RMS= 0.95524E-03 Markov E=    -385.9977372     t=   401964.7
Qu     101728 E=     -384.1683366460 steps=  558 RMS= 0.86833E-03 Markov E=    -388.7084867     t=   401966.7
Qu     101729 E=     -384.1681615365 steps=  354 RMS= 0.81972E-03 Markov E=    -384.1683366     t=   401967.7
Qu     101730 E=     -384.1682795619 steps=  475 RMS= 0.90744E-03 Markov E=    -384.1681615     t=   401969.2
Qu     101731 E=     -387.1734634106 steps=  662 RMS= 0.76986E-03 Markov E=    -384.1682796     t=   401971.7
Qu     101732 E=     -387.1734874568 steps=  473 RMS= 0.87984E-03 Markov E=    -387.1734634     t=   401973.2
Qu     101733 E=     -384.0473282779 steps=  818 RMS= 0.70376E-03 Markov E=    -387.1734875     t=   401976.6
Qu     101734 E=     -382.1706076709 steps=  472 RMS= 0.97480E-03 Markov E=    -384.0473283     t=   401978.0
Qu     101735 E=     -385.4642737717 steps=  773 RMS= 0.75671E-03 Markov E=    -382.1706077     t=   401981.0
Qu     101736 E=     -394.6252217080 steps=  789 RMS= 0.81041E-03 Markov E=    -385.4642738     t=   401984.2
Qu     101737 E=     -391.1513266215 steps=  746 RMS= 0.99356E-03 Markov E=    -394.6252217     t=   401987.1
Qu     101738 E=     -394.6632340422 steps=  465 RMS= 0.76415E-03 Markov E=    -391.1513266     t=   401988.5
Qu     101739 E=     -394.6632507405 steps=  469 RMS= 0.86901E-03 Markov E=    -394.6632340     t=   401990.1
Qu     101740 E=     -394.6632300652 steps=  684 RMS= 0.85100E-03 Markov E=    -394.6632507     t=   401992.8
Qu     101741 E=     -394.6632221807 steps=  290 RMS= 0.96652E-03 Markov E=    -394.6632301     t=   401993.6
Qu     101742 E=     -394.6631362082 steps=  466 RMS= 0.91684E-03 Markov E=    -394.6632222     t=   401995.1
Qu     101743 E=     -394.6630917157 steps=  418 RMS= 0.77500E-03 Markov E=    -394.6631362     t=   401996.3
Qu     101744 E=     -395.0142464206 steps=  572 RMS= 0.97904E-03 Markov E=    -394.6630917     t=   401998.4
Qu     101745 E=     -395.0141803264 steps=  409 RMS= 0.94478E-03 Markov E=    -395.0142464     t=   401999.7
Qu     101746 E=     -395.0142032099 steps=  406 RMS= 0.95099E-03 Markov E=    -395.0141803     t=   402000.9
Qu     101747 E=     -393.3213502864 steps=  580 RMS= 0.95958E-03 Markov E=    -395.0142032     t=   402003.1
Qu     101748 E=     -395.0142543265 steps=  670 RMS= 0.83753E-03 Markov E=    -395.0142032     t=   402005.7
Qu     101749 E=     -388.4538305321 steps=  479 RMS= 0.68596E-03 Markov E=    -395.0142543     t=   402007.2
Qu     101750 E=     -395.0141839341 steps=  467 RMS= 0.92122E-03 Markov E=    -395.0142543     t=   402008.7
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     101751 E=     -395.0142306698 steps=  479 RMS= 0.97271E-03 Markov E=    -395.0141839     t=   402010.3
Qu     101752 E=     -395.0141472022 steps=  415 RMS= 0.70168E-03 Markov E=    -395.0142307     t=   402011.6
Qu     101753 E=     -395.0142552769 steps=  451 RMS= 0.95917E-03 Markov E=    -395.0141472     t=   402013.0
Qu     101754 E=     -395.0139411760 steps=  676 RMS= 0.96179E-03 Markov E=    -395.0142553     t=   402015.6
Qu     101755 E=     -395.0142451450 steps=  781 RMS= 0.91397E-03 Markov E=    -395.0139412     t=   402018.9
Qu     101756 E=     -393.3213913704 steps=  541 RMS= 0.88949E-03 Markov E=    -395.0142451     t=   402020.9
Qu     101757 E=     -395.0141472050 steps=  392 RMS= 0.99631E-03 Markov E=    -395.0142451     t=   402022.0
Qu     101758 E=     -394.1601603125 steps=  477 RMS= 0.95127E-03 Markov E=    -395.0141472     t=   402023.6
Qu     101759 E=     -386.8846699316 steps=  573 RMS= 0.89203E-03 Markov E=    -394.1601603     t=   402025.7
Qu     101760 E=     -395.0211719962 steps=  766 RMS= 0.63865E-03 Markov E=    -394.1601603     t=   402028.7
Qu     101761 E=     -395.0142596672 steps=  583 RMS= 0.98090E-03 Markov E=    -395.0211720     t=   402030.9
Qu     101762 E=     -395.0142606698 steps= 1016 RMS= 0.92642E-03 Markov E=    -395.0142597     t=   402034.8
Qu     101763 E=     -395.0142600793 steps=  474 RMS= 0.90842E-03 Markov E=    -395.0142607     t=   402036.2
Qu     101764 E=     -395.0141233937 steps=  415 RMS= 0.83946E-03 Markov E=    -395.0142601     t=   402037.3
Qu     101765 E=     -395.0827976966 steps=  832 RMS= 0.65390E-03 Markov E=    -395.0141234     t=   402040.1
Qu     101766 E=     -390.1241349711 steps=  380 RMS= 0.92046E-03 Markov E=    -395.0827977     t=   402041.1
Qu     101767 E=     -395.0168190724 steps=  517 RMS= 0.69261E-03 Markov E=    -395.0827977     t=   402042.7
Qu     101768 E=     -395.0056403450 steps=  821 RMS= 0.87806E-03 Markov E=    -395.0168191     t=   402045.4
Qu     101769 E=     -393.8814935282 steps=  700 RMS= 0.77936E-03 Markov E=    -395.0056403     t=   402047.8
Qu     101770 E=     -393.8815008688 steps=  448 RMS= 0.87044E-03 Markov E=    -393.8814935     t=   402049.1
Qu     101771 E=     -393.8814539523 steps=  396 RMS= 0.78111E-03 Markov E=    -393.8815009     t=   402050.1
Qu     101772 E=     -393.8814093852 steps=  378 RMS= 0.96300E-03 Markov E=    -393.8814540     t=   402051.1
Qu     101773 E=     -393.8815359079 steps=  635 RMS= 0.90223E-03 Markov E=    -393.8814094     t=   402053.4
Qu     101774 E=     -393.8814945829 steps=  595 RMS= 0.86580E-03 Markov E=    -393.8815359     t=   402055.6
Qu     101775 E=     -393.8815394909 steps=  519 RMS= 0.73947E-03 Markov E=    -393.8814946     t=   402057.4
Qu     101776 E=     -393.8814508055 steps=  431 RMS= 0.92658E-03 Markov E=    -393.8815395     t=   402058.8
Qu     101777 E=     -393.8815304494 steps=  441 RMS= 0.55930E-03 Markov E=    -393.8814508     t=   402060.1
Qu     101778 E=     -393.8815191004 steps=  470 RMS= 0.92412E-03 Markov E=    -393.8815304     t=   402061.7
Qu     101779 E=     -393.8814919965 steps=  410 RMS= 0.92324E-03 Markov E=    -393.8815191     t=   402062.9
Qu     101780 E=     -393.9164807209 steps=  868 RMS= 0.67937E-03 Markov E=    -393.8814920     t=   402066.6
Qu     101781 E=     -392.6368530118 steps=  715 RMS= 0.98513E-03 Markov E=    -393.9164807     t=   402069.5
Qu     101782 E=     -393.8814641929 steps=  500 RMS= 0.90753E-03 Markov E=    -393.9164807     t=   402071.3
Qu     101783 E=     -393.8815061746 steps=  531 RMS= 0.95703E-03 Markov E=    -393.8814642     t=   402073.2
Qu     101784 E=     -393.8814826635 steps=  496 RMS= 0.98349E-03 Markov E=    -393.8815062     t=   402074.9
Qu     101785 E=     -384.2802984354 steps=  910 RMS= 0.82961E-03 Markov E=    -393.8814827     t=   402078.6
Qu     101786 E=     -393.8814745718 steps=  395 RMS= 0.98353E-03 Markov E=    -393.8814827     t=   402079.8
Qu     101787 E=     -393.8814581907 steps=  444 RMS= 0.96321E-03 Markov E=    -393.8814746     t=   402081.2
WARNING - Quench  101788  did not converge
Qu     101788 E=  1181206.1573057020 steps=10000 RMS=  3.1745     Markov E=    -393.8814582     t=   402136.2
Qu     101789 E=     -393.8657010019 steps=  653 RMS= 0.69178E-03 Markov E=    -393.8814582     t=   402138.7
Qu     101790 E=     -393.8814410180 steps=  508 RMS= 0.96742E-03 Markov E=    -393.8657010     t=   402140.5
Qu     101791 E=     -393.8817346785 steps=  576 RMS= 0.92285E-03 Markov E=    -393.8814410     t=   402142.6
Qu     101792 E=     -393.8817424714 steps=  699 RMS= 0.86347E-03 Markov E=    -393.8817347     t=   402145.4
Qu     101793 E=     -393.8815217846 steps=  645 RMS= 0.82218E-03 Markov E=    -393.8817425     t=   402147.9
Qu     101794 E=     -393.8815366539 steps=  478 RMS= 0.78804E-03 Markov E=    -393.8815218     t=   402149.5
Qu     101795 E=     -395.0141848789 steps=  514 RMS= 0.96812E-03 Markov E=    -393.8815367     t=   402151.3
Qu     101796 E=     -375.1467831796 steps=  995 RMS= 0.74624E-03 Markov E=    -395.0141849     t=   402155.8
Qu     101797 E=     -395.0141820456 steps=  452 RMS= 0.99421E-03 Markov E=    -395.0141849     t=   402157.3
Qu     101798 E=     -395.0142233988 steps=  494 RMS= 0.91804E-03 Markov E=    -395.0141820     t=   402159.0
Qu     101799 E=     -395.0142473152 steps=  608 RMS= 0.74266E-03 Markov E=    -395.0142234     t=   402161.3
Qu     101800 E=     -395.0142479048 steps=  603 RMS= 0.93073E-03 Markov E=    -395.0142473     t=   402163.6
Acceptance ratio for previous     50 steps=  0.8600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     101801 E=     2094.7742959544 steps=  663 RMS= 0.95254E-03 Markov E=    -395.0142479     t=   402166.3
Qu     101802 E=     -395.0142267189 steps=  603 RMS= 0.96711E-03 Markov E=    -395.0142479     t=   402168.5
Qu     101803 E=     -395.0142499955 steps=  452 RMS= 0.84226E-03 Markov E=    -395.0142267     t=   402170.0
Qu     101804 E=     -395.0142236547 steps=  494 RMS= 0.83165E-03 Markov E=    -395.0142500     t=   402171.6
Qu     101805 E=     -395.0141458703 steps=  425 RMS= 0.74076E-03 Markov E=    -395.0142237     t=   402172.9
Qu     101806 E=     -395.0141621773 steps=  565 RMS= 0.99118E-03 Markov E=    -395.0141459     t=   402175.0
Qu     101807 E=     -395.0142443309 steps=  574 RMS= 0.90775E-03 Markov E=    -395.0141622     t=   402177.1
Qu     101808 E=     -395.0146208336 steps=  804 RMS= 0.96791E-03 Markov E=    -395.0142443     t=   402180.4
Qu     101809 E=     2088.7297227618 steps=  723 RMS= 0.79225E-03 Markov E=    -395.0146208     t=   402183.4
Qu     101810 E=     -387.6846426937 steps=  975 RMS= 0.77469E-03 Markov E=    -395.0146208     t=   402187.6
Qu     101811 E=     -395.0141661392 steps=  414 RMS= 0.99945E-03 Markov E=    -395.0146208     t=   402188.9
Qu     101812 E=     -395.0143184780 steps=  556 RMS= 0.98752E-03 Markov E=    -395.0141661     t=   402190.9
Qu     101813 E=     3272.0045384871 steps=  813 RMS= 0.81741E-03 Markov E=    -395.0143185     t=   402194.2
Qu     101814 E=     3271.3507995471 steps=  838 RMS= 0.82755E-03 Markov E=    -395.0143185     t=   402197.7
Qu     101815 E=     -394.1601460734 steps=  538 RMS= 0.98785E-03 Markov E=    -395.0143185     t=   402199.6
Qu     101816 E=     -394.1601824733 steps=  442 RMS= 0.76834E-03 Markov E=    -394.1601461     t=   402201.0
Qu     101817 E=     -394.1601550744 steps=  445 RMS= 0.96181E-03 Markov E=    -394.1601825     t=   402202.4
Qu     101818 E=     -394.1601834794 steps=  507 RMS= 0.92739E-03 Markov E=    -394.1601551     t=   402204.2
Qu     101819 E=     -384.9723417072 steps=  932 RMS= 0.71449E-03 Markov E=    -394.1601835     t=   402208.1
Qu     101820 E=     -394.1601156339 steps=  432 RMS= 0.83524E-03 Markov E=    -394.1601835     t=   402209.4
Qu     101821 E=     2094.5712285648 steps=  764 RMS= 0.98673E-03 Markov E=    -394.1601156     t=   402212.6
Qu     101822 E=     -395.0142769081 steps= 1060 RMS= 0.70888E-03 Markov E=    -394.1601156     t=   402217.2
Qu     101823 E=     -395.0142264962 steps=  523 RMS= 0.61860E-03 Markov E=    -395.0142769     t=   402219.0
Qu     101824 E=     -395.0142359244 steps=  544 RMS= 0.96673E-03 Markov E=    -395.0142265     t=   402220.9
Qu     101825 E=     -395.0142410357 steps=  515 RMS= 0.97401E-03 Markov E=    -395.0142359     t=   402222.7
Qu     101826 E=     -395.0141601583 steps=  423 RMS= 0.91930E-03 Markov E=    -395.0142410     t=   402224.0
Qu     101827 E=     -394.1601775373 steps=  840 RMS= 0.94079E-03 Markov E=    -395.0141602     t=   402227.5
Qu     101828 E=     -394.1601299979 steps=  462 RMS= 0.98057E-03 Markov E=    -394.1601775     t=   402229.0
Qu     101829 E=     -387.3950770983 steps=  610 RMS= 0.89337E-03 Markov E=    -394.1601300     t=   402231.2
Qu     101830 E=     -394.1601492528 steps=  558 RMS= 0.95891E-03 Markov E=    -394.1601300     t=   402233.2
Qu     101831 E=     -393.3053986620 steps=  481 RMS= 0.95449E-03 Markov E=    -394.1601493     t=   402234.8
Qu     101832 E=     -392.6676043985 steps=  676 RMS= 0.99508E-03 Markov E=    -393.3053987     t=   402237.4
Qu     101833 E=     -395.1432453803 steps=  720 RMS= 0.97994E-03 Markov E=    -392.6676044     t=   402240.2
Qu     101834 E=     -395.1432432474 steps=  449 RMS= 0.90805E-03 Markov E=    -395.1432454     t=   402241.6
Qu     101835 E=     -395.1432298295 steps=  424 RMS= 0.96224E-03 Markov E=    -395.1432432     t=   402242.9
Qu     101836 E=     -395.1503643989 steps=  635 RMS= 0.98560E-03 Markov E=    -395.1432298     t=   402245.3
Qu     101837 E=     -395.1504518252 steps=  435 RMS= 0.78040E-03 Markov E=    -395.1503644     t=   402246.7
Qu     101838 E=     -380.0391276443 steps=  620 RMS= 0.73765E-03 Markov E=    -395.1504518     t=   402249.0
Qu     101839 E=     -392.8036174971 steps=  583 RMS= 0.89708E-03 Markov E=    -395.1504518     t=   402251.1
Qu     101840 E=     -394.6284353889 steps=  903 RMS= 0.84630E-03 Markov E=    -392.8036175     t=   402255.0
Qu     101841 E=     -386.7564414269 steps=  495 RMS= 0.86373E-03 Markov E=    -394.6284354     t=   402256.7
Qu     101842 E=     -394.5889487750 steps=  471 RMS= 0.89959E-03 Markov E=    -394.6284354     t=   402258.3
Qu     101843 E=     -394.5889636228 steps=  551 RMS= 0.83094E-03 Markov E=    -394.5889488     t=   402260.3
Qu     101844 E=     -394.5888984282 steps=  451 RMS= 0.92384E-03 Markov E=    -394.5889636     t=   402261.8
Qu     101845 E=     -389.2085692128 steps=  697 RMS= 0.87920E-03 Markov E=    -394.5888984     t=   402264.6
Qu     101846 E=     -389.2081536826 steps=  642 RMS= 0.60333E-03 Markov E=    -394.5888984     t=   402267.1
Qu     101847 E=     -394.5889643599 steps=  443 RMS= 0.93448E-03 Markov E=    -394.5888984     t=   402268.5
Qu     101848 E=     -388.7967102687 steps= 1162 RMS= 0.86440E-03 Markov E=    -394.5889644     t=   402273.8
Qu     101849 E=     -392.2477223682 steps=  556 RMS= 0.98445E-03 Markov E=    -394.5889644     t=   402275.8
Qu     101850 E=     -394.5889553186 steps=  517 RMS= 0.77332E-03 Markov E=    -394.5889644     t=   402277.6
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     101851 E=     -389.2004503899 steps=  799 RMS= 0.95356E-03 Markov E=    -394.5889553     t=   402280.9
Qu     101852 E=     -394.5889382619 steps=  393 RMS= 0.97196E-03 Markov E=    -394.5889553     t=   402282.1
Qu     101853 E=     -389.2080637517 steps=  624 RMS= 0.82212E-03 Markov E=    -394.5889383     t=   402284.5
Qu     101854 E=     -382.9724994156 steps=  514 RMS= 0.87913E-03 Markov E=    -394.5889383     t=   402286.3
Qu     101855 E=     -394.5888785724 steps=  375 RMS= 0.77794E-03 Markov E=    -394.5889383     t=   402287.4
Qu     101856 E=     -389.2081258742 steps=  605 RMS= 0.84964E-03 Markov E=    -394.5888786     t=   402289.7
Qu     101857 E=     2988.8038731089 steps=  812 RMS= 0.92159E-03 Markov E=    -394.5888786     t=   402293.1
Qu     101858 E=     -386.1872205797 steps=  531 RMS= 0.93308E-03 Markov E=    -394.5888786     t=   402294.9
Qu     101859 E=     -394.5889224313 steps=  445 RMS= 0.94862E-03 Markov E=    -394.5888786     t=   402296.3
Qu     101860 E=     -389.1844937542 steps=  640 RMS= 0.96657E-03 Markov E=    -394.5889224     t=   402298.8
Qu     101861 E=     -386.7564505447 steps=  497 RMS= 0.96232E-03 Markov E=    -394.5889224     t=   402300.5
Qu     101862 E=     -389.1844967965 steps=  772 RMS= 0.64556E-03 Markov E=    -394.5889224     t=   402303.7
Qu     101863 E=     -394.5889498068 steps=  599 RMS= 0.98279E-03 Markov E=    -394.5889224     t=   402306.0
Qu     101864 E=     -389.6516531734 steps=  512 RMS= 0.84920E-03 Markov E=    -394.5889498     t=   402307.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101865  did not converge
Qu     101865 E=   558140.0526682168 steps= 8256 RMS= 0.91136E-02 Markov E=    -394.5889498     t=   402352.7
Qu     101866 E=     -389.2081161303 steps=  520 RMS= 0.95415E-03 Markov E=    -394.5889498     t=   402354.5
Qu     101867 E=     -390.1774119032 steps=  518 RMS= 0.94967E-03 Markov E=    -394.5889498     t=   402356.3
Qu     101868 E=     -394.4727949836 steps=  497 RMS= 0.76510E-03 Markov E=    -394.5889498     t=   402358.1
Qu     101869 E=     -386.7564374066 steps=  421 RMS= 0.97768E-03 Markov E=    -394.4727950     t=   402359.4
Qu     101870 E=     -389.1854636037 steps=  757 RMS= 0.88014E-03 Markov E=    -394.4727950     t=   402362.5
Qu     101871 E=     -389.2081580123 steps=  614 RMS= 0.74398E-03 Markov E=    -394.4727950     t=   402364.8
Qu     101872 E=     -388.2699004485 steps=  684 RMS= 0.98138E-03 Markov E=    -394.4727950     t=   402367.5
Qu     101873 E=     -394.4727905770 steps=  578 RMS= 0.94825E-03 Markov E=    -394.4727950     t=   402369.7
Qu     101874 E=     -389.2081407636 steps=  712 RMS= 0.89890E-03 Markov E=    -394.4727906     t=   402372.5
Qu     101875 E=     -394.5889559296 steps=  461 RMS= 0.96125E-03 Markov E=    -394.4727906     t=   402374.1
Qu     101876 E=     -394.5889106136 steps=  518 RMS= 0.97923E-03 Markov E=    -394.5889559     t=   402375.9
Qu     101877 E=     -389.7109761288 steps=  768 RMS= 0.75722E-03 Markov E=    -394.5889106     t=   402379.1
Qu     101878 E=     -386.7708249936 steps=  640 RMS= 0.59786E-03 Markov E=    -394.5889106     t=   402381.5
Qu     101879 E=     -385.9782475518 steps=  467 RMS= 0.83110E-03 Markov E=    -394.5889106     t=   402383.1
Qu     101880 E=     -394.5889507126 steps=  426 RMS= 0.79443E-03 Markov E=    -394.5889106     t=   402384.4
Qu     101881 E=     -388.2700149793 steps=  587 RMS= 0.95689E-03 Markov E=    -394.5889507     t=   402386.6
Qu     101882 E=     -380.2686207900 steps=  662 RMS= 0.89887E-03 Markov E=    -394.5889507     t=   402389.2
Qu     101883 E=     -389.2081053315 steps=  452 RMS= 0.99727E-03 Markov E=    -394.5889507     t=   402390.6
Qu     101884 E=     -389.2081612438 steps=  758 RMS= 0.63796E-03 Markov E=    -394.5889507     t=   402393.8
Qu     101885 E=     -389.2080553119 steps=  601 RMS= 0.90132E-03 Markov E=    -394.5889507     t=   402396.0
Qu     101886 E=     -394.5889646053 steps=  459 RMS= 0.67698E-03 Markov E=    -394.5889507     t=   402397.5
Qu     101887 E=     -394.5889199108 steps=  437 RMS= 0.90993E-03 Markov E=    -394.5889646     t=   402398.9
Qu     101888 E=     -394.5889071538 steps=  391 RMS= 0.94427E-03 Markov E=    -394.5889199     t=   402400.1
Qu     101889 E=     -394.4727495099 steps=  380 RMS= 0.98859E-03 Markov E=    -394.5889072     t=   402401.2
Qu     101890 E=     -386.7564466435 steps=  618 RMS= 0.97992E-03 Markov E=    -394.4727495     t=   402403.6
Qu     101891 E=     -394.4727823624 steps=  437 RMS= 0.89252E-03 Markov E=    -394.4727495     t=   402405.0
Qu     101892 E=     -394.4727977345 steps=  458 RMS= 0.84486E-03 Markov E=    -394.4727824     t=   402406.5
Qu     101893 E=     -394.4728081573 steps=  440 RMS= 0.98012E-03 Markov E=    -394.4727977     t=   402407.9
Qu     101894 E=     -389.2079236168 steps=  795 RMS= 0.89655E-03 Markov E=    -394.4728082     t=   402411.2
Qu     101895 E=     -394.4727591061 steps=  326 RMS= 0.99536E-03 Markov E=    -394.4728082     t=   402412.1
Qu     101896 E=     -386.5729796500 steps=  887 RMS= 0.42824E-03 Markov E=    -394.4727591     t=   402415.9
Qu     101897 E=     -389.2081796765 steps=  721 RMS= 0.63773E-03 Markov E=    -394.4727591     t=   402418.8
Qu     101898 E=     -391.1482880967 steps=  857 RMS= 0.54688E-03 Markov E=    -394.4727591     t=   402422.3
Qu     101899 E=     -378.7957919811 steps=  718 RMS= 0.68356E-03 Markov E=    -394.4727591     t=   402425.2
Qu     101900 E=     -390.5653308746 steps=  585 RMS= 0.89196E-03 Markov E=    -394.4727591     t=   402427.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     101901 E=     -390.5513526005 steps=  577 RMS= 0.89589E-03 Markov E=    -394.4727591     t=   402429.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101902  did not converge
Qu     101902 E=   558140.0523751244 steps= 7935 RMS= 0.38310E-02 Markov E=    -394.4727591     t=   402473.7
Qu     101903 E=     -383.8934020269 steps=  557 RMS= 0.72840E-03 Markov E=    -394.4727591     t=   402475.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101904  did not converge
Qu     101904 E=     -394.6868919355 steps=  984 RMS= 0.23590E-01 Markov E=    -394.4727591     t=   402480.3
Qu     101905 E=     -389.2080989934 steps=  641 RMS= 0.87499E-03 Markov E=    -394.6868919     t=   402482.8
Qu     101906 E=     -389.1999455179 steps=  767 RMS= 0.91173E-03 Markov E=    -394.6868919     t=   402485.9
Qu     101907 E=     -389.2079475799 steps=  645 RMS= 0.99615E-03 Markov E=    -394.6868919     t=   402488.5
Qu     101908 E=     -386.6034138234 steps=  936 RMS= 0.91925E-03 Markov E=    -394.6868919     t=   402492.6
Qu     101909 E=     -394.5889332446 steps=  509 RMS= 0.86777E-03 Markov E=    -394.6868919     t=   402494.4
Qu     101910 E=     -392.2556342797 steps=  669 RMS= 0.97561E-03 Markov E=    -394.5889332     t=   402497.0
Qu     101911 E=     -392.2555370859 steps=  373 RMS= 0.97907E-03 Markov E=    -392.2556343     t=   402498.1
Qu     101912 E=     3327.7702120763 steps=  773 RMS= 0.91218E-03 Markov E=    -392.2555371     t=   402501.3
Qu     101913 E=     -385.4506514613 steps=  808 RMS= 0.96198E-03 Markov E=    -392.2555371     t=   402504.7
Qu     101914 E=     -395.6090740984 steps=  520 RMS= 0.81514E-03 Markov E=    -392.2555371     t=   402506.5
Qu     101915 E=     -387.9277661154 steps=  948 RMS= 0.65970E-03 Markov E=    -395.6090741     t=   402510.6
Qu     101916 E=     -386.5031199417 steps=  673 RMS= 0.76288E-03 Markov E=    -395.6090741     t=   402513.2
Qu     101917 E=     -395.6091097068 steps=  446 RMS= 0.98970E-03 Markov E=    -395.6090741     t=   402514.6
Qu     101918 E=     -389.7297506771 steps=  587 RMS= 0.95545E-03 Markov E=    -395.6091097     t=   402516.7
Qu     101919 E=     -385.3604429925 steps=  521 RMS= 0.94123E-03 Markov E=    -395.6091097     t=   402518.4
Qu     101920 E=     -388.1175523030 steps=  627 RMS= 0.99139E-03 Markov E=    -395.6091097     t=   402520.7
Qu     101921 E=     -397.3865543133 steps=  553 RMS= 0.96642E-03 Markov E=    -395.6091097     t=   402522.7
Qu     101922 E=     -395.6091284824 steps=  495 RMS= 0.75934E-03 Markov E=    -397.3865543     t=   402524.3
Qu     101923 E=     -386.6822513246 steps=  581 RMS= 0.84178E-03 Markov E=    -397.3865543     t=   402526.4
Qu     101924 E=     -395.8509079761 steps=  574 RMS= 0.92348E-03 Markov E=    -397.3865543     t=   402528.5
Qu     101925 E=     -385.1379705658 steps=  675 RMS= 0.85840E-03 Markov E=    -397.3865543     t=   402531.1
Qu     101926 E=     -380.4698857786 steps=  607 RMS= 0.94567E-03 Markov E=    -397.3865543     t=   402533.3
Qu     101927 E=     -395.8509463317 steps=  443 RMS= 0.74461E-03 Markov E=    -397.3865543     t=   402534.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101928  did not converge
Qu     101928 E=     -387.9279814799 steps=  985 RMS= 0.28219E-01 Markov E=    -395.8509463     t=   402539.0
Qu     101929 E=     -395.8509283540 steps=  424 RMS= 0.89002E-03 Markov E=    -395.8509463     t=   402540.3
Qu     101930 E=     -384.0410857383 steps=  639 RMS= 0.88293E-03 Markov E=    -395.8509284     t=   402542.7
Qu     101931 E=     -389.5379322469 steps=  815 RMS= 0.83737E-03 Markov E=    -395.8509284     t=   402546.1
Qu     101932 E=     -397.3865553538 steps=  477 RMS= 0.95640E-03 Markov E=    -395.8509284     t=   402547.6
Qu     101933 E=     -384.8334593989 steps=  883 RMS= 0.76696E-03 Markov E=    -397.3865554     t=   402551.3
Qu     101934 E=     -397.3865472312 steps=  458 RMS= 0.85039E-03 Markov E=    -397.3865554     t=   402552.8
Qu     101935 E=     -389.6306851779 steps=  634 RMS= 0.96823E-03 Markov E=    -397.3865472     t=   402555.1
Qu     101936 E=     -392.5535355319 steps=  455 RMS= 0.97812E-03 Markov E=    -397.3865472     t=   402556.5
Qu     101937 E=     -389.5137050704 steps=  748 RMS= 0.71127E-03 Markov E=    -397.3865472     t=   402559.5
Qu     101938 E=     -397.3865605249 steps=  636 RMS= 0.66653E-03 Markov E=    -397.3865472     t=   402561.9
Qu     101939 E=     -395.2909000125 steps=  592 RMS= 0.83808E-03 Markov E=    -397.3865605     t=   402564.1
Qu     101940 E=     -397.3865467049 steps=  522 RMS= 0.94556E-03 Markov E=    -397.3865605     t=   402565.9
Qu     101941 E=     -388.1176966829 steps=  575 RMS= 0.85300E-03 Markov E=    -397.3865467     t=   402567.9
Qu     101942 E=     -387.5821372138 steps=  510 RMS= 0.87056E-03 Markov E=    -397.3865467     t=   402569.6
Qu     101943 E=     -397.3865528174 steps=  558 RMS= 0.72835E-03 Markov E=    -397.3865467     t=   402571.6
Qu     101944 E=     -381.5679156628 steps=  478 RMS= 0.95587E-03 Markov E=    -397.3865528     t=   402573.2
Qu     101945 E=     -397.1829715803 steps=  389 RMS= 0.89880E-03 Markov E=    -397.3865528     t=   402574.3
Qu     101946 E=     -386.1875092119 steps=  729 RMS= 0.52733E-03 Markov E=    -397.3865528     t=   402577.2
Qu     101947 E=     -396.7441613854 steps=  879 RMS= 0.78311E-03 Markov E=    -397.3865528     t=   402580.9
Qu     101948 E=     -390.0875024613 steps=  493 RMS= 0.85833E-03 Markov E=    -396.7441614     t=   402582.5
Qu     101949 E=     -396.6238862585 steps=  409 RMS= 0.98273E-03 Markov E=    -396.7441614     t=   402583.7
Qu     101950 E=     -396.6238945015 steps=  395 RMS= 0.99589E-03 Markov E=    -396.6238863     t=   402584.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     101951 E=     -386.7791223460 steps=  571 RMS= 0.76989E-03 Markov E=    -396.6238945     t=   402586.8
Qu     101952 E=     -396.6239307586 steps=  605 RMS= 0.89709E-03 Markov E=    -396.6238945     t=   402589.1
Qu     101953 E=     -395.8177108767 steps=  756 RMS= 0.50618E-03 Markov E=    -396.6239308     t=   402592.2
Qu     101954 E=     -394.8730289348 steps=  475 RMS= 0.95081E-03 Markov E=    -395.8177109     t=   402593.8
Qu     101955 E=     -396.6247369262 steps=  642 RMS= 0.94405E-03 Markov E=    -395.8177109     t=   402596.3
Qu     101956 E=     -396.6381322020 steps=  625 RMS= 0.75668E-03 Markov E=    -396.6247369     t=   402598.7
Qu     101957 E=     -396.6239181876 steps=  476 RMS= 0.84224E-03 Markov E=    -396.6381322     t=   402600.2
Qu     101958 E=     -385.2996610934 steps=  467 RMS= 0.74190E-03 Markov E=    -396.6381322     t=   402601.7
Qu     101959 E=     -396.6239078442 steps=  390 RMS= 0.80792E-03 Markov E=    -396.6381322     t=   402602.9
Qu     101960 E=     -396.6238328987 steps=  407 RMS= 0.99050E-03 Markov E=    -396.6239078     t=   402604.1
Qu     101961 E=     -396.3692185037 steps=  469 RMS= 0.91214E-03 Markov E=    -396.6238329     t=   402605.6
Qu     101962 E=     -385.2007506953 steps=  759 RMS= 0.74593E-03 Markov E=    -396.3692185     t=   402608.8
Qu     101963 E=     -389.0844501572 steps=  482 RMS= 0.78759E-03 Markov E=    -396.3692185     t=   402610.4
Qu     101964 E=     -396.6238872421 steps=  681 RMS= 0.95837E-03 Markov E=    -396.3692185     t=   402613.1
Qu     101965 E=     -388.1670905478 steps=  687 RMS= 0.87065E-03 Markov E=    -396.6238872     t=   402615.6
Qu     101966 E=     -386.7951606731 steps=  593 RMS= 0.83611E-03 Markov E=    -396.6238872     t=   402617.7
Qu     101967 E=     -396.7262364336 steps=  740 RMS= 0.87569E-03 Markov E=    -396.6238872     t=   402620.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  101968  did not converge
Qu     101968 E=     -387.9752778959 steps=  998 RMS= 0.27209E-01 Markov E=    -396.7262364     t=   402625.0
Qu     101969 E=     -398.0545843563 steps=  356 RMS= 0.82305E-03 Markov E=    -396.7262364     t=   402626.0
Qu     101970 E=     -398.0545940590 steps=  368 RMS= 0.94936E-03 Markov E=    -398.0545844     t=   402627.0
Qu     101971 E=     -396.6238945762 steps=  441 RMS= 0.94929E-03 Markov E=    -398.0545941     t=   402628.4
Qu     101972 E=     -396.5725289211 steps=  451 RMS= 0.90451E-03 Markov E=    -396.6238946     t=   402629.8
Qu     101973 E=     -395.7992013003 steps=  798 RMS= 0.74409E-03 Markov E=    -396.5725289     t=   402632.9
Qu     101974 E=     -395.7950335579 steps=  319 RMS= 0.96867E-03 Markov E=    -395.7992013     t=   402633.8
Qu     101975 E=     -395.7950599169 steps=  448 RMS= 0.95235E-03 Markov E=    -395.7950336     t=   402635.1
Qu     101976 E=     -396.6438644889 steps=  810 RMS= 0.92616E-03 Markov E=    -395.7950599     t=   402638.4
Qu     101977 E=     -396.1445275281 steps=  450 RMS= 0.83114E-03 Markov E=    -396.6438645     t=   402639.8
Qu     101978 E=     -386.7981745226 steps=  852 RMS= 0.54732E-03 Markov E=    -396.1445275     t=   402643.4
Qu     101979 E=     -396.6238920441 steps=  590 RMS= 0.93891E-03 Markov E=    -396.1445275     t=   402645.5
Qu     101980 E=     -395.7950759254 steps=  615 RMS= 0.93408E-03 Markov E=    -396.6238920     t=   402647.8
Qu     101981 E=     -396.6238710373 steps=  386 RMS= 0.97765E-03 Markov E=    -396.6238920     t=   402648.9
Qu     101982 E=     -389.0326999634 steps=  669 RMS= 0.74565E-03 Markov E=    -396.6238710     t=   402651.4
Qu     101983 E=     -395.7213830089 steps=  760 RMS= 0.85124E-03 Markov E=    -396.6238710     t=   402654.4
Qu     101984 E=     -392.3135502733 steps=  739 RMS= 0.73870E-03 Markov E=    -396.6238710     t=   402657.3
Qu     101985 E=     -395.7950548822 steps=  599 RMS= 0.93628E-03 Markov E=    -396.6238710     t=   402659.5
Qu     101986 E=     -385.0725162689 steps=  702 RMS= 0.90494E-03 Markov E=    -395.7950549     t=   402662.3
Qu     101987 E=     -393.9031300453 steps=  537 RMS= 0.97147E-03 Markov E=    -395.7950549     t=   402664.1
Qu     101988 E=     -395.7950656421 steps=  361 RMS= 0.95447E-03 Markov E=    -395.7950549     t=   402665.1
Qu     101989 E=     -390.7002378349 steps=  411 RMS= 0.96213E-03 Markov E=    -395.7950656     t=   402666.3
Qu     101990 E=     -396.6238735785 steps=  446 RMS= 0.97384E-03 Markov E=    -395.7950656     t=   402667.7
WARNING - Quench  101991  did not converge
Qu     101991 E=  1757288.4866768220 steps=10000 RMS=  5.5157     Markov E=    -396.6238736     t=   402721.8
Qu     101992 E=     -396.6239050676 steps=  586 RMS= 0.93956E-03 Markov E=    -396.6238736     t=   402723.9
Qu     101993 E=     -385.8290211939 steps=  917 RMS= 0.75328E-03 Markov E=    -396.6239051     t=   402727.7
Qu     101994 E=     -395.0130538537 steps=  491 RMS= 0.86760E-03 Markov E=    -396.6239051     t=   402729.3
Qu     101995 E=     -393.8067488559 steps=  760 RMS= 0.85807E-03 Markov E=    -396.6239051     t=   402732.3
Qu     101996 E=     -397.5985876420 steps=  369 RMS= 0.92394E-03 Markov E=    -396.6239051     t=   402733.4
Qu     101997 E=     -396.6239290434 steps=  381 RMS= 0.83012E-03 Markov E=    -397.5985876     t=   402734.5
Qu     101998 E=     -396.6239161905 steps=  423 RMS= 0.91428E-03 Markov E=    -396.6239290     t=   402735.7
Qu     101999 E=     -396.6238650271 steps=  394 RMS= 0.98382E-03 Markov E=    -396.6239162     t=   402736.9
Qu     102000 E=     -396.6247614936 steps=  703 RMS= 0.90511E-03 Markov E=    -396.6238650     t=   402739.7
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     102001 E=     -396.6239518805 steps=  603 RMS= 0.95375E-03 Markov E=    -396.6247615     t=   402741.9
Qu     102002 E=     -396.1475635071 steps=  520 RMS= 0.97145E-03 Markov E=    -396.6239519     t=   402743.7
Qu     102003 E=     -396.6238967399 steps=  666 RMS= 0.94287E-03 Markov E=    -396.6239519     t=   402746.3
Qu     102004 E=     -392.3135339166 steps=  651 RMS= 0.92954E-03 Markov E=    -396.6238967     t=   402748.8
Qu     102005 E=     -387.1974649945 steps=  489 RMS= 0.95426E-03 Markov E=    -392.3135339     t=   402750.4
Qu     102006 E=     -389.3177716130 steps=  601 RMS= 0.73126E-03 Markov E=    -392.3135339     t=   402752.6
Qu     102007 E=     -395.0130628585 steps=  684 RMS= 0.77624E-03 Markov E=    -392.3135339     t=   402755.2
Qu     102008 E=     -388.3450212238 steps= 1432 RMS= 0.92935E-03 Markov E=    -395.0130629     t=   402761.7
Qu     102009 E=     -387.1522971220 steps=  545 RMS= 0.98947E-03 Markov E=    -395.0130629     t=   402763.7
Qu     102010 E=     -385.9678841286 steps=  681 RMS= 0.73410E-03 Markov E=    -395.0130629     t=   402766.3
Qu     102011 E=     -382.5678008283 steps=  432 RMS= 0.77974E-03 Markov E=    -395.0130629     t=   402767.6
Qu     102012 E=     -395.0130406448 steps=  734 RMS= 0.98410E-03 Markov E=    -395.0130629     t=   402770.6
Qu     102013 E=     -384.0825037292 steps=  839 RMS= 0.79296E-03 Markov E=    -395.0130406     t=   402773.8
Qu     102014 E=     -394.4708548127 steps=  812 RMS= 0.84738E-03 Markov E=    -395.0130406     t=   402777.2
Qu     102015 E=     -386.7523482669 steps=  667 RMS= 0.86097E-03 Markov E=    -395.0130406     t=   402779.8
Qu     102016 E=     -385.1901466211 steps=  570 RMS= 0.88702E-03 Markov E=    -395.0130406     t=   402781.7
Qu     102017 E=     -388.4844250815 steps=  508 RMS= 0.79642E-03 Markov E=    -395.0130406     t=   402783.5
Qu     102018 E=     -390.6869556911 steps=  479 RMS= 0.76001E-03 Markov E=    -395.0130406     t=   402785.0
Qu     102019 E=     -390.6941197396 steps=  667 RMS= 0.99925E-03 Markov E=    -390.6869557     t=   402787.6
Qu     102020 E=     -395.0130589863 steps=  812 RMS= 0.93730E-03 Markov E=    -390.6941197     t=   402790.9
Qu     102021 E=     -395.0130562765 steps=  424 RMS= 0.92430E-03 Markov E=    -395.0130590     t=   402792.2
Qu     102022 E=     -384.0842533508 steps= 1004 RMS= 0.63446E-03 Markov E=    -395.0130563     t=   402796.3
Qu     102023 E=     -395.0130670818 steps=  438 RMS= 0.86846E-03 Markov E=    -395.0130563     t=   402797.7
Qu     102024 E=     -388.3383919375 steps=  452 RMS= 0.99643E-03 Markov E=    -395.0130671     t=   402799.1
Qu     102025 E=     -392.6685233529 steps=  661 RMS= 0.75147E-03 Markov E=    -395.0130671     t=   402801.7
Qu     102026 E=     -383.7569652626 steps=  742 RMS= 0.99881E-03 Markov E=    -395.0130671     t=   402804.5
Qu     102027 E=     -395.0130039631 steps=  553 RMS= 0.76029E-03 Markov E=    -395.0130671     t=   402806.4
Qu     102028 E=     -390.0081587486 steps=  536 RMS= 0.87142E-03 Markov E=    -395.0130040     t=   402808.3
Qu     102029 E=     -393.2870108034 steps=  670 RMS= 0.93893E-03 Markov E=    -395.0130040     t=   402810.9
Qu     102030 E=     -393.2870504037 steps=  668 RMS= 0.98616E-03 Markov E=    -393.2870108     t=   402813.5
Qu     102031 E=     -388.6591043595 steps=  503 RMS= 0.83932E-03 Markov E=    -393.2870504     t=   402815.1
Qu     102032 E=     -395.7333003911 steps=  686 RMS= 0.84562E-03 Markov E=    -393.2870504     t=   402817.8
Qu     102033 E=     -383.6704197339 steps=  500 RMS= 0.86679E-03 Markov E=    -395.7333004     t=   402819.4
Qu     102034 E=     -390.5960078652 steps=  518 RMS= 0.69865E-03 Markov E=    -395.7333004     t=   402821.3
Qu     102035 E=     -393.3259453506 steps=  763 RMS= 0.90428E-03 Markov E=    -395.7333004     t=   402824.4
Qu     102036 E=     -395.7330505035 steps=  464 RMS= 0.89773E-03 Markov E=    -395.7333004     t=   402825.9
Qu     102037 E=     -391.8176783065 steps=  625 RMS= 0.79804E-03 Markov E=    -395.7330505     t=   402828.3
Qu     102038 E=     -395.7330555791 steps=  499 RMS= 0.80952E-03 Markov E=    -395.7330505     t=   402830.0
Qu     102039 E=     -395.7329912699 steps=  330 RMS= 0.94541E-03 Markov E=    -395.7330556     t=   402830.9
Qu     102040 E=     -393.3259707143 steps=  573 RMS= 0.67437E-03 Markov E=    -395.7329913     t=   402833.0
Qu     102041 E=     -393.3259567001 steps=  322 RMS= 0.92254E-03 Markov E=    -393.3259707     t=   402833.8
Qu     102042 E=     -393.5679624779 steps=  943 RMS= 0.76609E-03 Markov E=    -393.3259567     t=   402837.8
Qu     102043 E=     -387.6064374257 steps= 1007 RMS= 0.97695E-03 Markov E=    -393.5679625     t=   402842.2
Qu     102044 E=     -393.3259371357 steps=  698 RMS= 0.81800E-03 Markov E=    -393.5679625     t=   402844.9
Qu     102045 E=     -393.3259707852 steps=  553 RMS= 0.97964E-03 Markov E=    -393.3259371     t=   402846.8
Qu     102046 E=     -384.9895993423 steps=  572 RMS= 0.94519E-03 Markov E=    -393.3259708     t=   402848.8
Qu     102047 E=     -393.3259655174 steps=  537 RMS= 0.95374E-03 Markov E=    -393.3259708     t=   402850.7
Qu     102048 E=     -382.5371352322 steps=  950 RMS= 0.96746E-03 Markov E=    -393.3259655     t=   402854.6
Qu     102049 E=     -387.6822085600 steps=  571 RMS= 0.74686E-03 Markov E=    -393.3259655     t=   402856.7
Qu     102050 E=     -393.3503983576 steps=  787 RMS= 0.97013E-03 Markov E=    -393.3259655     t=   402859.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     102051 E=     -393.2870357105 steps=  628 RMS= 0.97034E-03 Markov E=    -393.3503984     t=   402862.2
Qu     102052 E=     -386.8416016506 steps=  769 RMS= 0.88072E-03 Markov E=    -393.2870357     t=   402865.3
Qu     102053 E=     -394.0558883116 steps=  955 RMS= 0.62419E-03 Markov E=    -393.2870357     t=   402869.4
Qu     102054 E=     -394.2521606020 steps=  402 RMS= 0.79782E-03 Markov E=    -394.0558883     t=   402870.6
Qu     102055 E=     -381.0151017470 steps=  659 RMS= 0.89172E-03 Markov E=    -394.2521606     t=   402873.0
Qu     102056 E=     -393.2870316819 steps=  381 RMS= 0.90608E-03 Markov E=    -394.2521606     t=   402874.2
Qu     102057 E=     -393.5098973435 steps=  548 RMS= 0.96205E-03 Markov E=    -393.2870317     t=   402876.1
Qu     102058 E=     -386.8416353935 steps=  972 RMS= 0.61858E-03 Markov E=    -393.5098973     t=   402880.3
Qu     102059 E=     -393.5098892752 steps=  391 RMS= 0.98714E-03 Markov E=    -393.5098973     t=   402881.5
Qu     102060 E=     -387.1107514360 steps=  613 RMS= 0.74432E-03 Markov E=    -393.5098893     t=   402883.7
Qu     102061 E=     -385.3007406465 steps=  992 RMS= 0.77425E-03 Markov E=    -393.5098893     t=   402887.8
Qu     102062 E=     -393.5099109137 steps=  654 RMS= 0.97905E-03 Markov E=    -393.5098893     t=   402890.3
Qu     102063 E=     -393.5098918357 steps=  593 RMS= 0.91422E-03 Markov E=    -393.5099109     t=   402892.5
Qu     102064 E=     -395.7330357813 steps=  436 RMS= 0.93993E-03 Markov E=    -393.5098918     t=   402893.8
Qu     102065 E=     -395.7330444977 steps=  513 RMS= 0.96605E-03 Markov E=    -395.7330358     t=   402895.5
Qu     102066 E=     -390.3601960807 steps=  514 RMS= 0.97329E-03 Markov E=    -395.7330445     t=   402897.2
Qu     102067 E=     -390.3562765311 steps=  466 RMS= 0.99428E-03 Markov E=    -395.7330445     t=   402898.7
Qu     102068 E=     -390.1871984644 steps=  609 RMS= 0.77827E-03 Markov E=    -395.7330445     t=   402900.9
Qu     102069 E=     -388.5174024202 steps=  569 RMS= 0.92242E-03 Markov E=    -395.7330445     t=   402903.0
Qu     102070 E=     -393.5099144227 steps=  618 RMS= 0.86206E-03 Markov E=    -395.7330445     t=   402905.3
Qu     102071 E=     -383.5884111914 steps=  713 RMS= 0.98696E-03 Markov E=    -395.7330445     t=   402908.1
Qu     102072 E=     -387.0901123654 steps=  743 RMS= 0.93969E-03 Markov E=    -395.7330445     t=   402911.0
Qu     102073 E=     -386.9723096834 steps=  590 RMS= 0.88388E-03 Markov E=    -395.7330445     t=   402913.2
Qu     102074 E=     -389.4987699272 steps=  723 RMS= 0.73287E-03 Markov E=    -395.7330445     t=   402916.0
Qu     102075 E=     -395.7330370460 steps=  450 RMS= 0.95422E-03 Markov E=    -395.7330445     t=   402917.4
Qu     102076 E=     -382.0173680922 steps=  866 RMS= 0.76165E-03 Markov E=    -395.7330370     t=   402920.9
Qu     102077 E=     -383.6383932901 steps=  884 RMS= 0.85149E-03 Markov E=    -395.7330370     t=   402924.5
Qu     102078 E=     -395.7330105322 steps=  454 RMS= 0.82281E-03 Markov E=    -395.7330370     t=   402925.9
Qu     102079 E=     -389.4874960322 steps=  963 RMS= 0.84483E-03 Markov E=    -395.7330105     t=   402930.1
Qu     102080 E=     -387.9808918549 steps=  554 RMS= 0.80896E-03 Markov E=    -395.7330105     t=   402932.0
Qu     102081 E=     -395.7330251663 steps=  634 RMS= 0.85943E-03 Markov E=    -395.7330105     t=   402934.4
Qu     102082 E=     -389.4987942840 steps=  868 RMS= 0.99418E-03 Markov E=    -395.7330252     t=   402938.0
Qu     102083 E=     -393.4143903388 steps=  785 RMS= 0.93519E-03 Markov E=    -395.7330252     t=   402941.2
Qu     102084 E=     -395.7330418697 steps=  857 RMS= 0.68922E-03 Markov E=    -395.7330252     t=   402944.9
Qu     102085 E=     -393.2870419462 steps=  435 RMS= 0.95152E-03 Markov E=    -395.7330419     t=   402946.2
WARNING - Quench  102086  did not converge
Qu     102086 E=   969433.7228197084 steps=10000 RMS=  1.0507     Markov E=    -393.2870419     t=   402999.8
WARNING - Quench  102087  did not converge
Qu     102087 E=  1856687.3587800120 steps=10000 RMS= 0.12757     Markov E=    -393.2870419     t=   403053.4
Qu     102088 E=     -393.2870548325 steps=  412 RMS= 0.99875E-03 Markov E=    -393.2870419     t=   403054.6
Qu     102089 E=     -393.2870524474 steps=  442 RMS= 0.90702E-03 Markov E=    -393.2870548     t=   403056.0
Qu     102090 E=     -393.5099094411 steps=  537 RMS= 0.82570E-03 Markov E=    -393.2870524     t=   403057.9
Qu     102091 E=     -383.7664835685 steps=  543 RMS= 0.98730E-03 Markov E=    -393.5099094     t=   403059.7
Qu     102092 E=     -380.9705517383 steps=  602 RMS= 0.96734E-03 Markov E=    -393.5099094     t=   403062.0
Qu     102093 E=     -385.0942727497 steps=  682 RMS= 0.86902E-03 Markov E=    -393.5099094     t=   403064.6
Qu     102094 E=     -384.5748686299 steps=  468 RMS= 0.90240E-03 Markov E=    -393.5099094     t=   403066.2
Qu     102095 E=     -387.7407384825 steps=  592 RMS= 0.90447E-03 Markov E=    -393.5099094     t=   403068.3
Qu     102096 E=     -393.5099037932 steps=  458 RMS= 0.83877E-03 Markov E=    -393.5099094     t=   403069.8
Qu     102097 E=     -393.2870709878 steps=  809 RMS= 0.77036E-03 Markov E=    -393.5099038     t=   403073.1
Qu     102098 E=     -387.9811716790 steps=  797 RMS= 0.65728E-03 Markov E=    -393.2870710     t=   403076.3
Qu     102099 E=     -391.0037234022 steps=  815 RMS= 0.60962E-03 Markov E=    -393.2870710     t=   403079.7
Qu     102100 E=     -391.0040018723 steps=  790 RMS= 0.65146E-03 Markov E=    -391.0037234     t=   403083.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     102101 E=   148522.2673467406 steps= 4106 RMS= 0.67337E-03 Markov E=    -391.0040019     t=   403104.6
WARNING - Quench  102102  did not converge
Qu     102102 E=  1071516.8588602940 steps=10000 RMS=  6.4164     Markov E=    -391.0040019     t=   403158.2
Qu     102103 E=     -392.5670780181 steps=  564 RMS= 0.91787E-03 Markov E=    -391.0040019     t=   403160.3
Qu     102104 E=     -389.3746475292 steps=  486 RMS= 0.94411E-03 Markov E=    -392.5670780     t=   403161.9
Qu     102105 E=     -391.3406739922 steps=  797 RMS= 0.88926E-03 Markov E=    -389.3746475     t=   403165.2
Qu     102106 E=     -387.5720645848 steps=  582 RMS= 0.92023E-03 Markov E=    -391.3406740     t=   403167.3
Qu     102107 E=     -392.7773978244 steps=  850 RMS= 0.76853E-03 Markov E=    -391.3406740     t=   403170.8
Qu     102108 E=     -392.7755196618 steps=  546 RMS= 0.91558E-03 Markov E=    -392.7773978     t=   403172.7
Qu     102109 E=     -391.0837244844 steps=  799 RMS= 0.94544E-03 Markov E=    -392.7755197     t=   403176.0
Qu     102110 E=     -392.7756015823 steps=  483 RMS= 0.87340E-03 Markov E=    -392.7755197     t=   403177.6
Qu     102111 E=     -387.5273915984 steps=  923 RMS= 0.98669E-03 Markov E=    -392.7756016     t=   403181.4
Qu     102112 E=     -390.9127720316 steps=  713 RMS= 0.80997E-03 Markov E=    -392.7756016     t=   403184.2
Qu     102113 E=     -390.8627067458 steps=  797 RMS= 0.96611E-03 Markov E=    -392.7756016     t=   403187.5
Qu     102114 E=     -383.0661263894 steps=  477 RMS= 0.94882E-03 Markov E=    -392.7756016     t=   403189.0
Qu     102115 E=     -387.3698244486 steps=  889 RMS= 0.86706E-03 Markov E=    -392.7756016     t=   403192.7
Qu     102116 E=     -384.9855187763 steps=  775 RMS= 0.78917E-03 Markov E=    -392.7756016     t=   403195.8
Qu     102117 E=     -384.9824346629 steps=  734 RMS= 0.66234E-03 Markov E=    -392.7756016     t=   403198.6
Qu     102118 E=     -392.7755742597 steps=  435 RMS= 0.80935E-03 Markov E=    -392.7756016     t=   403199.9
Qu     102119 E=     -392.0193644967 steps=  822 RMS= 0.79691E-03 Markov E=    -392.7755743     t=   403203.3
WARNING - Quench  102120  did not converge
Qu     102120 E=  1050185.9796678060 steps=10000 RMS=  1.4840     Markov E=    -392.0193645     t=   403257.2
Qu     102121 E=     -389.4907901760 steps=  449 RMS= 0.97191E-03 Markov E=    -392.0193645     t=   403258.6
Qu     102122 E=     -391.5921425467 steps=  594 RMS= 0.84068E-03 Markov E=    -392.0193645     t=   403260.8
Qu     102123 E=     -391.5921322133 steps=  453 RMS= 0.86944E-03 Markov E=    -391.5921425     t=   403262.3
Qu     102124 E=     -377.7127114574 steps=  657 RMS= 0.98834E-03 Markov E=    -391.5921322     t=   403264.9
Qu     102125 E=     -381.3020998280 steps=  883 RMS= 0.71712E-03 Markov E=    -391.5921322     t=   403268.6
Qu     102126 E=   147667.9630413624 steps= 3090 RMS= 0.75250E-03 Markov E=    -391.5921322     t=   403284.8
Qu     102127 E=     -386.9414302544 steps=  590 RMS= 0.96679E-03 Markov E=    -391.5921322     t=   403287.0
Qu     102128 E=     -383.4219382778 steps=  979 RMS= 0.72113E-03 Markov E=    -391.5921322     t=   403291.4
Qu     102129 E=     -391.5920957507 steps=  688 RMS= 0.81702E-03 Markov E=    -391.5921322     t=   403294.1
Qu     102130 E=   402784.4728656730 steps= 8074 RMS= 0.94323E-03 Markov E=    -391.5920958     t=   403337.6
Qu     102131 E=     -392.1108774757 steps=  920 RMS= 0.89420E-03 Markov E=    -391.5920958     t=   403341.6
Qu     102132 E=     -391.5294712813 steps=  465 RMS= 0.97128E-03 Markov E=    -392.1108775     t=   403343.2
Qu     102133 E=     -391.5921467103 steps=  548 RMS= 0.91273E-03 Markov E=    -392.1108775     t=   403345.2
Qu     102134 E=     3276.6791323071 steps=  697 RMS= 0.65044E-03 Markov E=    -391.5921467     t=   403348.0
Qu     102135 E=     -391.6064166509 steps=  675 RMS= 0.98827E-03 Markov E=    -391.5921467     t=   403350.7
Qu     102136 E=     -391.5294981773 steps=  593 RMS= 0.94514E-03 Markov E=    -391.6064167     t=   403353.0
Qu     102137 E=     -393.4109390164 steps=  513 RMS= 0.91939E-03 Markov E=    -391.5294982     t=   403354.8
Qu     102138 E=     -391.3488825798 steps=  725 RMS= 0.98755E-03 Markov E=    -393.4109390     t=   403357.8
Qu     102139 E=     -389.4585246629 steps=  566 RMS= 0.59646E-03 Markov E=    -393.4109390     t=   403359.9
Qu     102140 E=     -390.5299957775 steps=  448 RMS= 0.77445E-03 Markov E=    -393.4109390     t=   403361.4
Qu     102141 E=     -394.7929408554 steps=  565 RMS= 0.89410E-03 Markov E=    -393.4109390     t=   403363.5
Qu     102142 E=     -396.0548446108 steps=  828 RMS= 0.86533E-03 Markov E=    -394.7929409     t=   403367.1
Qu     102143 E=     3287.4268134516 steps=  889 RMS= 0.74818E-03 Markov E=    -396.0548446     t=   403370.8
Qu     102144 E=     -390.2479091376 steps=  583 RMS= 0.88071E-03 Markov E=    -396.0548446     t=   403373.0
Qu     102145 E=     -396.0548220199 steps=  709 RMS= 0.90000E-03 Markov E=    -396.0548446     t=   403375.8
Qu     102146 E=     -392.6629916906 steps=  664 RMS= 0.98549E-03 Markov E=    -396.0548220     t=   403378.5
Qu     102147 E=     -394.4526009005 steps=  483 RMS= 0.84345E-03 Markov E=    -396.0548220     t=   403380.2
Qu     102148 E=     -398.1232481041 steps=  382 RMS= 0.94690E-03 Markov E=    -396.0548220     t=   403381.3
Qu     102149 E=     2090.6255184619 steps=  662 RMS= 0.78953E-03 Markov E=    -398.1232481     t=   403383.9
Qu     102150 E=     -388.0045507778 steps=  787 RMS= 0.79469E-03 Markov E=    -398.1232481     t=   403387.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     102151 E=     -398.1590825618 steps=  513 RMS= 0.95689E-03 Markov E=    -398.1232481     t=   403388.8
Qu     102152 E=     -397.6695534114 steps=  483 RMS= 0.97915E-03 Markov E=    -398.1590826     t=   403390.4
Qu     102153 E=     -397.6695603964 steps= 1022 RMS= 0.87967E-03 Markov E=    -397.6695534     t=   403394.9
Qu     102154 E=     -398.1590141116 steps=  457 RMS= 0.97781E-03 Markov E=    -397.6695604     t=   403396.3
Qu     102155 E=     -391.8665667397 steps=  609 RMS= 0.92770E-03 Markov E=    -398.1590141     t=   403398.6
Qu     102156 E=     -398.1590288340 steps=  492 RMS= 0.87182E-03 Markov E=    -398.1590141     t=   403400.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102157  did not converge
Qu     102157 E=     -397.2320958114 steps=  987 RMS= 0.25154     Markov E=    -398.1590288     t=   403404.6
Qu     102158 E=     -394.9686872594 steps=  674 RMS= 0.95350E-03 Markov E=    -397.2320958     t=   403407.2
Qu     102159 E=     -397.9236855821 steps=  465 RMS= 0.98541E-03 Markov E=    -397.2320958     t=   403408.7
Qu     102160 E=     -395.2580788426 steps=  484 RMS= 0.86378E-03 Markov E=    -397.9236856     t=   403410.3
Qu     102161 E=     -396.9489807322 steps=  928 RMS= 0.65029E-03 Markov E=    -397.9236856     t=   403414.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102162  did not converge
Qu     102162 E=   596144.3938625138 steps= 6600 RMS= 0.14984E-01 Markov E=    -397.9236856     t=   403450.0
Qu     102163 E=     -389.2637884516 steps=  953 RMS= 0.90498E-03 Markov E=    -397.9236856     t=   403454.2
Qu     102164 E=     -394.2557619888 steps=  583 RMS= 0.96771E-03 Markov E=    -397.9236856     t=   403456.4
Qu     102165 E=     -399.7705889384 steps= 1106 RMS= 0.75542E-03 Markov E=    -394.2557620     t=   403461.5
Qu     102166 E=     -399.7704980886 steps=  432 RMS= 0.95032E-03 Markov E=    -399.7705889     t=   403462.8
WARNING - Quench  102167  did not converge
Qu     102167 E=  2326736.0800433860 steps=10000 RMS=  4.2292     Markov E=    -399.7704981     t=   403516.0
Qu     102168 E=     -393.5027175631 steps=  655 RMS= 0.76759E-03 Markov E=    -399.7704981     t=   403518.5
Qu     102169 E=     -386.9728335958 steps= 1325 RMS= 0.97217E-03 Markov E=    -399.7704981     t=   403524.3
Qu     102170 E=     -399.7705529673 steps=  510 RMS= 0.78376E-03 Markov E=    -399.7704981     t=   403526.0
Qu     102171 E=     -397.7524088846 steps=  503 RMS= 0.86470E-03 Markov E=    -399.7705530     t=   403527.7
Qu     102172 E=     -399.7706237221 steps=  772 RMS= 0.98774E-03 Markov E=    -399.7705530     t=   403530.8
Qu     102173 E=     3318.9266584403 steps=  851 RMS= 0.85996E-03 Markov E=    -399.7706237     t=   403534.2
Qu     102174 E=     -398.6194399281 steps=  778 RMS= 0.74504E-03 Markov E=    -399.7706237     t=   403537.3
Qu     102175 E=     -395.0500728610 steps=  589 RMS= 0.79712E-03 Markov E=    -398.6194399     t=   403539.4
Qu     102176 E=     -398.6183706997 steps=  664 RMS= 0.90809E-03 Markov E=    -398.6194399     t=   403541.9
Qu     102177 E=     -401.6185391546 steps=  842 RMS= 0.66601E-03 Markov E=    -398.6183707     t=   403545.4
Qu     102178 E=     3319.7786881329 steps= 1358 RMS= 0.88890E-03 Markov E=    -401.6185392     t=   403551.7
Qu     102179 E=     -399.2699708071 steps=  608 RMS= 0.94267E-03 Markov E=    -401.6185392     t=   403553.9
Qu     102180 E=     -401.1263589283 steps=  757 RMS= 0.83286E-03 Markov E=    -401.6185392     t=   403557.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102181  did not converge
Qu     102181 E=   607218.7277812517 steps= 8711 RMS= 0.25122E-01 Markov E=    -401.6185392     t=   403606.1
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     102182 E=     -400.2648977139 steps=  604 RMS= 0.87351E-03 Markov E=    -401.6185392     t=   403608.3
Qu     102183 E=     -401.6184962483 steps=  640 RMS= 0.86669E-03 Markov E=    -401.6185392     t=   403610.7
Qu     102184 E=     -400.2644334958 steps=  473 RMS= 0.90324E-03 Markov E=    -401.6184962     t=   403612.3
Qu     102185 E=     -401.6183696058 steps=  746 RMS= 0.85053E-03 Markov E=    -401.6184962     t=   403615.2
Qu     102186 E=     -401.6185122006 steps=  662 RMS= 0.61688E-03 Markov E=    -401.6183696     t=   403617.7
Qu     102187 E=     -399.7487768191 steps=  939 RMS= 0.66227E-03 Markov E=    -401.6185122     t=   403621.8
Qu     102188 E=     -403.5655026348 steps=  602 RMS= 0.95427E-03 Markov E=    -401.6185122     t=   403624.0
Qu     102189 E=     -401.1284879246 steps=  713 RMS= 0.87453E-03 Markov E=    -403.5655026     t=   403626.8
Qu     102190 E=     -403.5672477630 steps=  615 RMS= 0.94482E-03 Markov E=    -403.5655026     t=   403629.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102191  did not converge
Qu     102191 E=  1068186.2596261710 steps= 9526 RMS= 0.12243E-01 Markov E=    -403.5672478     t=   403678.5
Qu     102192 E=     -401.6185120106 steps=  637 RMS= 0.96915E-03 Markov E=    -403.5672478     t=   403680.9
Qu     102193 E=     -403.5715502606 steps=  529 RMS= 0.95942E-03 Markov E=    -403.5672478     t=   403682.8
Qu     102194 E=     -401.6508632177 steps=  611 RMS= 0.99002E-03 Markov E=    -403.5715503     t=   403685.0
Qu     102195 E=     -403.6853291555 steps=  471 RMS= 0.93097E-03 Markov E=    -403.5715503     t=   403686.6
Qu     102196 E=     -403.6854359910 steps=  444 RMS= 0.70038E-03 Markov E=    -403.6853292     t=   403687.9
Qu     102197 E=     -402.1484676269 steps=  425 RMS= 0.90897E-03 Markov E=    -403.6854360     t=   403689.2
Qu     102198 E=     -401.6185396095 steps=  585 RMS= 0.83834E-03 Markov E=    -403.6854360     t=   403691.3
Qu     102199 E=     -401.6185103373 steps=  706 RMS= 0.83007E-03 Markov E=    -403.6854360     t=   403694.1
Qu     102200 E=     -399.3828648151 steps=  809 RMS= 0.88745E-03 Markov E=    -403.6854360     t=   403697.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     102201 E=     -400.3730288994 steps=  765 RMS= 0.74962E-03 Markov E=    -403.6854360     t=   403700.4
Qu     102202 E=     -403.5098892131 steps=  825 RMS= 0.98022E-03 Markov E=    -403.6854360     t=   403703.7
Qu     102203 E=     -400.3738374967 steps=  533 RMS= 0.94932E-03 Markov E=    -403.5098892     t=   403705.6
Qu     102204 E=     -400.3738597257 steps=  499 RMS= 0.86581E-03 Markov E=    -400.3738375     t=   403707.2
Qu     102205 E=     -377.9750202124 steps=  861 RMS= 0.93786E-03 Markov E=    -400.3738597     t=   403710.8
Qu     102206 E=     -400.9220178886 steps=  946 RMS= 0.97374E-03 Markov E=    -400.3738597     t=   403714.9
WARNING - Quench  102207  did not converge
Qu     102207 E=   390707.7545735000 steps=10000 RMS= 0.18445     Markov E=    -400.9220179     t=   403768.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102208  did not converge
Qu     102208 E=   416609.1767677272 steps= 7625 RMS= 0.37306E-02 Markov E=    -400.9220179     t=   403808.9
Qu     102209 E=     -388.4943348906 steps=  905 RMS= 0.76829E-03 Markov E=    -400.9220179     t=   403812.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102210  did not converge
Qu     102210 E=   426576.8920535687 steps= 7003 RMS= 0.40460E-02 Markov E=    -400.9220179     t=   403850.9
Qu     102211 E=     -399.8925750612 steps= 1208 RMS= 0.87488E-03 Markov E=    -400.9220179     t=   403856.3
Qu     102212 E=     -399.8925457415 steps=  496 RMS= 0.98050E-03 Markov E=    -399.8925751     t=   403858.0
Qu     102213 E=     -383.6392703126 steps=  978 RMS= 0.63383E-03 Markov E=    -399.8925457     t=   403862.1
Qu     102214 E=     -399.8008249073 steps=  479 RMS= 0.98205E-03 Markov E=    -399.8925457     t=   403863.7
Qu     102215 E=     -388.7443512528 steps=  832 RMS= 0.81215E-03 Markov E=    -399.8008249     t=   403867.0
Qu     102216 E=     -395.1197497923 steps=  478 RMS= 0.86440E-03 Markov E=    -399.8008249     t=   403868.6
Qu     102217 E=     -401.1783459113 steps=  781 RMS= 0.81401E-03 Markov E=    -395.1197498     t=   403871.8
Qu     102218 E=     2966.4075840190 steps=  909 RMS= 0.81067E-03 Markov E=    -401.1783459     t=   403875.7
Qu     102219 E=     -390.5058494348 steps=  694 RMS= 0.39828E-03 Markov E=    -401.1783459     t=   403878.4
Qu     102220 E=     -396.3668808548 steps=  718 RMS= 0.43838E-03 Markov E=    -401.1783459     t=   403881.3
Qu     102221 E=     -382.7710763527 steps= 1307 RMS= 0.76583E-03 Markov E=    -401.1783459     t=   403886.8
Qu     102222 E=     -397.2147641833 steps=  499 RMS= 0.75443E-03 Markov E=    -401.1783459     t=   403888.5
Qu     102223 E=     -401.1778407911 steps=  490 RMS= 0.98484E-03 Markov E=    -401.1783459     t=   403890.1
Qu     102224 E=     -401.2648837375 steps=  805 RMS= 0.78787E-03 Markov E=    -401.1778408     t=   403893.4
Qu     102225 E=     -401.1778310258 steps=  421 RMS= 0.76246E-03 Markov E=    -401.2648837     t=   403894.7
Qu     102226 E=     -397.5994508264 steps=  536 RMS= 0.99199E-03 Markov E=    -401.1778310     t=   403896.6
Qu     102227 E=     -401.1796903163 steps=  684 RMS= 0.79817E-03 Markov E=    -401.1778310     t=   403899.3
Qu     102228 E=     -401.1807005725 steps=  726 RMS= 0.93698E-03 Markov E=    -401.1796903     t=   403902.1
Qu     102229 E=     -400.9809180690 steps=  625 RMS= 0.77935E-03 Markov E=    -401.1807006     t=   403904.5
Qu     102230 E=     -382.1042252077 steps=  758 RMS= 0.86612E-03 Markov E=    -401.1807006     t=   403907.4
Qu     102231 E=     -394.8293601490 steps=  491 RMS= 0.90920E-03 Markov E=    -401.1807006     t=   403909.0
Qu     102232 E=     -401.1778232719 steps=  468 RMS= 0.82524E-03 Markov E=    -401.1807006     t=   403910.5
Qu     102233 E=     -402.3108244996 steps=  532 RMS= 0.90769E-03 Markov E=    -401.1778233     t=   403912.4
Qu     102234 E=     -402.3108446465 steps=  472 RMS= 0.73120E-03 Markov E=    -402.3108245     t=   403913.9
Qu     102235 E=     -402.3107852306 steps=  508 RMS= 0.90611E-03 Markov E=    -402.3108446     t=   403915.6
Qu     102236 E=     -402.3108337101 steps=  616 RMS= 0.98451E-03 Markov E=    -402.3107852     t=   403917.9
Qu     102237 E=     -402.3107239222 steps=  633 RMS= 0.98779E-03 Markov E=    -402.3108337     t=   403920.3
Qu     102238 E=     -402.3108171333 steps=  560 RMS= 0.96796E-03 Markov E=    -402.3107239     t=   403922.3
Qu     102239 E=     -394.4925721255 steps=  969 RMS= 0.95046E-03 Markov E=    -402.3108171     t=   403926.4
Qu     102240 E=     -389.5274255751 steps=  727 RMS= 0.86904E-03 Markov E=    -402.3108171     t=   403929.2
Qu     102241 E=     -399.3118975640 steps=  829 RMS= 0.74599E-03 Markov E=    -402.3108171     t=   403932.6
Qu     102242 E=     -402.3107986855 steps=  674 RMS= 0.77890E-03 Markov E=    -402.3108171     t=   403935.2
Qu     102243 E=     -397.5994584960 steps=  737 RMS= 0.77512E-03 Markov E=    -402.3107987     t=   403938.2
Qu     102244 E=     -401.3316224174 steps=  797 RMS= 0.65712E-03 Markov E=    -397.5994585     t=   403941.4
Qu     102245 E=     -402.3103190802 steps=  691 RMS= 0.76938E-03 Markov E=    -401.3316224     t=   403944.1
Qu     102246 E=     -397.5993681929 steps=  626 RMS= 0.75884E-03 Markov E=    -402.3103191     t=   403946.5
Qu     102247 E=     -378.4290561087 steps= 1309 RMS= 0.53097E-03 Markov E=    -402.3103191     t=   403952.4
Qu     102248 E=     -390.9969491428 steps=  511 RMS= 0.97364E-03 Markov E=    -402.3103191     t=   403954.1
Qu     102249 E=     -402.3108101529 steps=  705 RMS= 0.83976E-03 Markov E=    -402.3103191     t=   403956.8
Qu     102250 E=     -402.3108108102 steps=  681 RMS= 0.70495E-03 Markov E=    -402.3108102     t=   403959.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     102251 E=     -402.2415228807 steps=  775 RMS= 0.91301E-03 Markov E=    -402.3108108     t=   403962.6
Qu     102252 E=     -402.3107888536 steps=  412 RMS= 0.96794E-03 Markov E=    -402.2415229     t=   403963.9
Qu     102253 E=     -394.4922113311 steps=  701 RMS= 0.88423E-03 Markov E=    -402.3107889     t=   403966.6
Qu     102254 E=     -399.6152697773 steps=  533 RMS= 0.77854E-03 Markov E=    -402.3107889     t=   403968.4
Qu     102255 E=     -401.1348900348 steps=  773 RMS= 0.97138E-03 Markov E=    -399.6152698     t=   403971.6
Qu     102256 E=     -390.6923617653 steps=  778 RMS= 0.77577E-03 Markov E=    -401.1348900     t=   403974.6
Qu     102257 E=     -400.9961984085 steps=  725 RMS= 0.73970E-03 Markov E=    -401.1348900     t=   403977.4
Qu     102258 E=     -400.9959962692 steps=  703 RMS= 0.88925E-03 Markov E=    -400.9961984     t=   403980.1
Qu     102259 E=     -400.8484037427 steps=  844 RMS= 0.76965E-03 Markov E=    -400.9959963     t=   403983.5
Qu     102260 E=     -400.8998974295 steps=  527 RMS= 0.82647E-03 Markov E=    -400.8484037     t=   403985.3
Qu     102261 E=     -401.4872383289 steps=  799 RMS= 0.98203E-03 Markov E=    -400.8998974     t=   403988.5
Qu     102262 E=     -397.8515632583 steps=  854 RMS= 0.82313E-03 Markov E=    -401.4872383     t=   403992.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102263  did not converge
Qu     102263 E=   426559.6740557662 steps= 8190 RMS= 0.31404E-02 Markov E=    -401.4872383     t=   404036.3
Qu     102264 E=     -400.0332277999 steps=  864 RMS= 0.70933E-03 Markov E=    -401.4872383     t=   404039.8
Qu     102265 E=     -399.9346469349 steps=  840 RMS= 0.88802E-03 Markov E=    -401.4872383     t=   404043.2
Qu     102266 E=     -398.3197577961 steps=  748 RMS= 0.69255E-03 Markov E=    -401.4872383     t=   404046.0
Qu     102267 E=     -401.4838356051 steps=  815 RMS= 0.99708E-03 Markov E=    -401.4872383     t=   404049.3
Qu     102268 E=     -400.8986766661 steps=  499 RMS= 0.98710E-03 Markov E=    -401.4838356     t=   404051.0
Qu     102269 E=     -400.8987438990 steps=  461 RMS= 0.67130E-03 Markov E=    -400.8986767     t=   404052.4
Qu     102270 E=     -395.9060196162 steps=  614 RMS= 0.87151E-03 Markov E=    -400.8987439     t=   404054.7
Qu     102271 E=     -393.9184763009 steps=  492 RMS= 0.88946E-03 Markov E=    -400.8987439     t=   404056.3
Qu     102272 E=     -401.5343201514 steps=  705 RMS= 0.82115E-03 Markov E=    -400.8987439     t=   404059.1
Qu     102273 E=     -402.3424072655 steps=  651 RMS= 0.79703E-03 Markov E=    -401.5343202     t=   404061.5
Qu     102274 E=     -404.0596556940 steps=  769 RMS= 0.84448E-03 Markov E=    -402.3424073     t=   404064.6
Qu     102275 E=     3308.3053943872 steps=  737 RMS= 0.96746E-03 Markov E=    -404.0596557     t=   404067.5
Qu     102276 E=     -402.2220796033 steps=  522 RMS= 0.92439E-03 Markov E=    -404.0596557     t=   404069.3
Qu     102277 E=     -385.6695858488 steps=  840 RMS= 0.88289E-03 Markov E=    -404.0596557     t=   404072.5
Qu     102278 E=     -404.2898651362 steps=  465 RMS= 0.86733E-03 Markov E=    -404.0596557     t=   404074.0
Qu     102279 E=     -401.8602729117 steps=  592 RMS= 0.93487E-03 Markov E=    -404.2898651     t=   404076.2
Qu     102280 E=     -401.5364732646 steps=  656 RMS= 0.88278E-03 Markov E=    -404.2898651     t=   404078.6
Qu     102281 E=     -404.2835348216 steps=  618 RMS= 0.76121E-03 Markov E=    -404.2898651     t=   404080.9
WARNING - Quench  102282  did not converge
Qu     102282 E=  1253312.5226245530 steps=10000 RMS=  1.0590     Markov E=    -404.2835348     t=   404136.1
Qu     102283 E=     -402.2806910476 steps=  770 RMS= 0.82576E-03 Markov E=    -404.2835348     t=   404139.2
Qu     102284 E=     -390.0044810742 steps=  852 RMS= 0.83332E-03 Markov E=    -404.2835348     t=   404142.9
Qu     102285 E=     -402.2220639122 steps=  601 RMS= 0.84946E-03 Markov E=    -404.2835348     t=   404145.2
Qu     102286 E=     -402.1987858911 steps=  704 RMS= 0.87873E-03 Markov E=    -404.2835348     t=   404147.9
Qu     102287 E=     -404.2917376555 steps=  639 RMS= 0.65205E-03 Markov E=    -404.2835348     t=   404150.3
Qu     102288 E=     -404.2898724264 steps=  545 RMS= 0.99456E-03 Markov E=    -404.2917377     t=   404152.2
Qu     102289 E=     -400.1730047803 steps=  760 RMS= 0.81627E-03 Markov E=    -404.2898724     t=   404155.2
Qu     102290 E=     -402.3568936653 steps=  713 RMS= 0.99800E-03 Markov E=    -404.2898724     t=   404158.0
Qu     102291 E=     -395.6245726302 steps=  421 RMS= 0.89775E-03 Markov E=    -404.2898724     t=   404159.3
Qu     102292 E=     -402.7032241473 steps=  899 RMS= 0.97737E-03 Markov E=    -404.2898724     t=   404163.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102293  did not converge
Qu     102293 E=     -397.4986060161 steps=  996 RMS=  30.389     Markov E=    -404.2898724     t=   404167.4
Qu     102294 E=     -401.9347963991 steps=  679 RMS= 0.54300E-03 Markov E=    -404.2898724     t=   404170.0
Qu     102295 E=     -400.4516345853 steps=  431 RMS= 0.73109E-03 Markov E=    -404.2898724     t=   404171.3
Qu     102296 E=     -404.2897305218 steps=  400 RMS= 0.92751E-03 Markov E=    -404.2898724     t=   404172.5
Qu     102297 E=     -384.8533795930 steps=  969 RMS= 0.91609E-03 Markov E=    -404.2897305     t=   404176.7
Qu     102298 E=     -402.6049918287 steps=  633 RMS= 0.64870E-03 Markov E=    -404.2897305     t=   404179.1
Qu     102299 E=     -403.4020686039 steps=  871 RMS= 0.76046E-03 Markov E=    -404.2897305     t=   404182.8
Qu     102300 E=     -401.5342342733 steps=  508 RMS= 0.82086E-03 Markov E=    -404.2897305     t=   404184.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     102301 E=     -399.4146783626 steps=  734 RMS= 0.83389E-03 Markov E=    -401.5342343     t=   404187.4
Qu     102302 E=     -383.1221007791 steps=  939 RMS= 0.40657E-03 Markov E=    -401.5342343     t=   404191.3
Qu     102303 E=     -401.5343698877 steps=  559 RMS= 0.79375E-03 Markov E=    -401.5342343     t=   404193.3
Qu     102304 E=     -402.3423977209 steps=  544 RMS= 0.77118E-03 Markov E=    -401.5343699     t=   404195.2
WARNING - Quench  102305  did not converge
Qu     102305 E=  2213147.5220443040 steps=10000 RMS=  4.7383     Markov E=    -402.3423977     t=   404248.7
Qu     102306 E=     -402.3425127247 steps=  677 RMS= 0.42384E-03 Markov E=    -402.3423977     t=   404251.3
Qu     102307 E=     -400.6543189620 steps=  502 RMS= 0.91411E-03 Markov E=    -402.3425127     t=   404253.0
Qu     102308 E=     -402.3424800555 steps=  498 RMS= 0.99961E-03 Markov E=    -402.3425127     t=   404254.6
Qu     102309 E=     -402.3424337551 steps=  621 RMS= 0.91576E-03 Markov E=    -402.3424801     t=   404256.9
Qu     102310 E=     -389.9384846149 steps=  839 RMS= 0.56701E-03 Markov E=    -402.3424338     t=   404260.3
Qu     102311 E=     -404.4016192137 steps=  549 RMS= 0.51994E-03 Markov E=    -402.3424338     t=   404262.2
Qu     102312 E=     -397.5232193429 steps=  596 RMS= 0.92287E-03 Markov E=    -404.4016192     t=   404264.3
Qu     102313 E=     -404.4016179817 steps=  404 RMS= 0.87322E-03 Markov E=    -404.4016192     t=   404265.5
Qu     102314 E=     2976.6435010337 steps=  770 RMS= 0.98784E-03 Markov E=    -404.4016180     t=   404268.6
Qu     102315 E=     -399.0445851717 steps=  926 RMS= 0.58095E-03 Markov E=    -404.4016180     t=   404272.3
WARNING - Quench  102316  did not converge
Qu     102316 E=   405320.3537533574 steps=10000 RMS=  3.9662     Markov E=    -404.4016180     t=   404325.8
Qu     102317 E=     -404.4025594836 steps=  525 RMS= 0.93498E-03 Markov E=    -404.4016180     t=   404327.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102318  did not converge
Qu     102318 E=   988480.1624449099 steps= 7942 RMS= 0.56586E-02 Markov E=    -404.4025595     t=   404370.6
Qu     102319 E=     -404.4015691951 steps=  677 RMS= 0.95498E-03 Markov E=    -404.4025595     t=   404373.2
Qu     102320 E=     -401.2501500985 steps=  898 RMS= 0.81077E-03 Markov E=    -404.4015692     t=   404376.8
Qu     102321 E=     -395.3416678130 steps=  708 RMS= 0.71091E-03 Markov E=    -404.4015692     t=   404379.6
Qu     102322 E=     -404.4016162880 steps=  428 RMS= 0.99588E-03 Markov E=    -404.4015692     t=   404380.9
Qu     102323 E=     -401.5333027970 steps=  804 RMS= 0.98180E-03 Markov E=    -404.4016163     t=   404384.2
Qu     102324 E=     -396.9044420247 steps=  736 RMS= 0.81728E-03 Markov E=    -404.4016163     t=   404387.1
Qu     102325 E=     -396.0458680338 steps=  877 RMS= 0.34143E-03 Markov E=    -404.4016163     t=   404390.8
Qu     102326 E=     -404.4015432420 steps=  487 RMS= 0.96991E-03 Markov E=    -404.4016163     t=   404392.5
Qu     102327 E=     -400.8780052786 steps=  898 RMS= 0.82384E-03 Markov E=    -404.4015432     t=   404396.2
Qu     102328 E=     -401.1657405872 steps=  626 RMS= 0.62140E-03 Markov E=    -400.8780053     t=   404398.5
Qu     102329 E=     -401.1656804486 steps=  669 RMS= 0.83079E-03 Markov E=    -401.1657406     t=   404401.1
Qu     102330 E=     -401.1656181392 steps=  531 RMS= 0.99124E-03 Markov E=    -401.1656804     t=   404402.9
Qu     102331 E=     -401.1664921138 steps=  648 RMS= 0.78393E-03 Markov E=    -401.1656181     t=   404405.4
Qu     102332 E=     -401.5330452254 steps=  571 RMS= 0.85628E-03 Markov E=    -401.1664921     t=   404407.5
Qu     102333 E=     -401.5330653125 steps=  563 RMS= 0.97241E-03 Markov E=    -401.5330452     t=   404409.5
Qu     102334 E=     -401.5330273412 steps=  611 RMS= 0.88629E-03 Markov E=    -401.5330653     t=   404411.8
Qu     102335 E=     -401.5330505875 steps=  617 RMS= 0.74625E-03 Markov E=    -401.5330273     t=   404414.1
Qu     102336 E=     -400.3239551346 steps=  579 RMS= 0.99533E-03 Markov E=    -401.5330506     t=   404416.2
Qu     102337 E=     -401.5330602145 steps=  576 RMS= 0.91040E-03 Markov E=    -401.5330506     t=   404418.3
Qu     102338 E=     -403.0680355431 steps= 1473 RMS= 0.96963E-03 Markov E=    -401.5330602     t=   404424.9
Qu     102339 E=     -396.0203979575 steps=  632 RMS= 0.80585E-03 Markov E=    -403.0680355     t=   404427.4
Qu     102340 E=     -388.4873814714 steps=  712 RMS= 0.79618E-03 Markov E=    -403.0680355     t=   404430.1
Qu     102341 E=     -398.2978040405 steps=  760 RMS= 0.99544E-03 Markov E=    -403.0680355     t=   404433.3
Qu     102342 E=     -400.3576873834 steps=  814 RMS= 0.96164E-03 Markov E=    -403.0680355     t=   404436.6
Qu     102343 E=     -401.1656763360 steps=  656 RMS= 0.74460E-03 Markov E=    -403.0680355     t=   404439.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102344  did not converge
Qu     102344 E=   406044.2702274115 steps= 8820 RMS= 0.12326E-01 Markov E=    -401.1656763     t=   404481.8
Qu     102345 E=     -400.3574872314 steps=  706 RMS= 0.99909E-03 Markov E=    -401.1656763     t=   404484.6
Qu     102346 E=     -397.8841491587 steps=  692 RMS= 0.97214E-03 Markov E=    -401.1656763     t=   404487.4
Qu     102347 E=     -403.0457252118 steps=  816 RMS= 0.94909E-03 Markov E=    -401.1656763     t=   404490.7
Qu     102348 E=     -401.6488586577 steps=  467 RMS= 0.79826E-03 Markov E=    -403.0457252     t=   404492.2
Qu     102349 E=     -403.1257538677 steps=  587 RMS= 0.83391E-03 Markov E=    -403.0457252     t=   404494.4
Qu     102350 E=     -393.7118979770 steps=  833 RMS= 0.99558E-03 Markov E=    -403.1257539     t=   404497.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     102351 E=     -396.6757588338 steps=  725 RMS= 0.87721E-03 Markov E=    -403.1257539     t=   404500.6
Qu     102352 E=     -395.3965076446 steps=  784 RMS= 0.66559E-03 Markov E=    -403.1257539     t=   404503.8
Qu     102353 E=     -397.0554320739 steps=  774 RMS= 0.65028E-03 Markov E=    -403.1257539     t=   404507.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102354  did not converge
Qu     102354 E=     -402.8438844138 steps=  993 RMS= 0.28306E-01 Markov E=    -403.1257539     t=   404510.9
Qu     102355 E=     -402.8506864653 steps=  859 RMS= 0.99463E-03 Markov E=    -402.8438844     t=   404513.9
Qu     102356 E=     -395.3009603131 steps=  814 RMS= 0.85003E-03 Markov E=    -402.8506865     t=   404516.7
Qu     102357 E=     -389.6449446400 steps= 1013 RMS= 0.80670E-03 Markov E=    -402.8506865     t=   404520.3
Qu     102358 E=     -400.7649477537 steps=  684 RMS= 0.96438E-03 Markov E=    -402.8506865     t=   404522.6
Qu     102359 E=     -398.9548934747 steps=  815 RMS= 0.76607E-03 Markov E=    -402.8506865     t=   404525.5
Qu     102360 E=     -400.1307150867 steps=  516 RMS= 0.71262E-03 Markov E=    -402.8506865     t=   404527.0
Qu     102361 E=     -399.2877769616 steps=  779 RMS= 0.82320E-03 Markov E=    -402.8506865     t=   404529.7
Qu     102362 E=     -380.6740739919 steps=  731 RMS= 0.93830E-03 Markov E=    -402.8506865     t=   404532.2
WARNING - Quench  102363  did not converge
Qu     102363 E=  1076411.1992602620 steps=10000 RMS=  1.3737     Markov E=    -402.8506865     t=   404575.5
Qu     102364 E=     -400.7649257894 steps=  657 RMS= 0.98323E-03 Markov E=    -402.8506865     t=   404577.6
Qu     102365 E=     -403.0289304031 steps=  505 RMS= 0.96119E-03 Markov E=    -402.8506865     t=   404579.1
Qu     102366 E=     -402.8569740279 steps=  836 RMS= 0.81028E-03 Markov E=    -403.0289304     t=   404581.9
Qu     102367 E=     -403.0289188019 steps=  610 RMS= 0.74718E-03 Markov E=    -402.8569740     t=   404583.9
Qu     102368 E=     -396.6621498387 steps= 1057 RMS= 0.90066E-03 Markov E=    -403.0289188     t=   404587.7
Qu     102369 E=     -402.9958445325 steps=  669 RMS= 0.93285E-03 Markov E=    -403.0289188     t=   404589.9
Qu     102370 E=     -403.0290870584 steps=  587 RMS= 0.76285E-03 Markov E=    -402.9958445     t=   404591.7
Qu     102371 E=     -381.4709692547 steps=  903 RMS= 0.86256E-03 Markov E=    -403.0290871     t=   404594.6
Qu     102372 E=     -403.0289360661 steps=  454 RMS= 0.99857E-03 Markov E=    -403.0290871     t=   404595.9
Qu     102373 E=     -397.0519047159 steps=  731 RMS= 0.90030E-03 Markov E=    -403.0289361     t=   404598.3
Qu     102374 E=     -401.5488218001 steps=  590 RMS= 0.81850E-03 Markov E=    -403.0289361     t=   404600.5
Qu     102375 E=     -400.7649963405 steps=  853 RMS= 0.87394E-03 Markov E=    -403.0289361     t=   404604.1
Qu     102376 E=     -393.3559498819 steps=  816 RMS= 0.66285E-03 Markov E=    -403.0289361     t=   404607.5
Qu     102377 E=     -402.8516101287 steps=  640 RMS= 0.72055E-03 Markov E=    -403.0289361     t=   404609.9
Qu     102378 E=     -396.6620921841 steps=  484 RMS= 0.93551E-03 Markov E=    -402.8516101     t=   404611.5
Qu     102379 E=     -400.7649303616 steps=  639 RMS= 0.95660E-03 Markov E=    -402.8516101     t=   404613.9
Qu     102380 E=     -399.2434192620 steps=  724 RMS= 0.89274E-03 Markov E=    -400.7649304     t=   404616.8
Qu     102381 E=     -397.5295711848 steps=  571 RMS= 0.95861E-03 Markov E=    -400.7649304     t=   404618.8
Qu     102382 E=     -400.7649142831 steps=  424 RMS= 0.93852E-03 Markov E=    -400.7649304     t=   404620.1
Qu     102383 E=     -402.8507087193 steps=  679 RMS= 0.99449E-03 Markov E=    -400.7649143     t=   404622.8
Qu     102384 E=     -402.8506802672 steps=  674 RMS= 0.96600E-03 Markov E=    -402.8507087     t=   404625.5
Qu     102385 E=     -402.7862217223 steps=  669 RMS= 0.72153E-03 Markov E=    -402.8506803     t=   404628.1
Qu     102386 E=     -402.8505816340 steps=  641 RMS= 0.83003E-03 Markov E=    -402.7862217     t=   404630.6
Qu     102387 E=     -400.7919850988 steps=  841 RMS= 0.73866E-03 Markov E=    -402.8505816     t=   404634.1
Qu     102388 E=     -400.8354178957 steps=  740 RMS= 0.51059E-03 Markov E=    -402.8505816     t=   404637.2
Qu     102389 E=     -403.0289522882 steps=  472 RMS= 0.94588E-03 Markov E=    -402.8505816     t=   404638.7
Qu     102390 E=     -403.0292995697 steps=  658 RMS= 0.96037E-03 Markov E=    -403.0289523     t=   404641.2
Qu     102391 E=     -380.4287503216 steps=  756 RMS= 0.87341E-03 Markov E=    -403.0292996     t=   404643.9
Qu     102392 E=     -403.0290943878 steps=  458 RMS= 0.83115E-03 Markov E=    -403.0292996     t=   404645.2
Qu     102393 E=     -403.0297798711 steps=  499 RMS= 0.52852E-03 Markov E=    -403.0290944     t=   404646.7
Qu     102394 E=     -402.8507281903 steps=  785 RMS= 0.57589E-03 Markov E=    -403.0297799     t=   404649.4
Qu     102395 E=     -403.0289488983 steps=  676 RMS= 0.81201E-03 Markov E=    -402.8507282     t=   404651.6
Qu     102396 E=     -396.3657779292 steps=  877 RMS= 0.85590E-03 Markov E=    -403.0289489     t=   404654.7
Qu     102397 E=     -397.2606179950 steps=  865 RMS= 0.99055E-03 Markov E=    -403.0289489     t=   404657.8
Qu     102398 E=     -403.0297752130 steps=  466 RMS= 0.75544E-03 Markov E=    -403.0289489     t=   404659.1
Qu     102399 E=     -402.8518875895 steps=  714 RMS= 0.94680E-03 Markov E=    -403.0297752     t=   404661.4
Qu     102400 E=     -402.8670486870 steps=  658 RMS= 0.81957E-03 Markov E=    -402.8518876     t=   404663.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     102401 E=     -402.7886275076 steps=  792 RMS= 0.91161E-03 Markov E=    -402.8670487     t=   404666.2
Qu     102402 E=     -402.7877956495 steps=  628 RMS= 0.93306E-03 Markov E=    -402.7886275     t=   404668.2
Qu     102403 E=     -401.3096352221 steps=  480 RMS= 0.99759E-03 Markov E=    -402.7877956     t=   404669.6
Qu     102404 E=     -395.3948390337 steps=  616 RMS= 0.80856E-03 Markov E=    -402.7877956     t=   404671.5
Qu     102405 E=     -402.7870603981 steps=  585 RMS= 0.84064E-03 Markov E=    -402.7877956     t=   404673.3
Qu     102406 E=     -402.7870205906 steps=  429 RMS= 0.78990E-03 Markov E=    -402.7870604     t=   404674.5
Qu     102407 E=     -400.7111649989 steps=  685 RMS= 0.88698E-03 Markov E=    -402.7870206     t=   404676.8
Qu     102408 E=     -400.3303492023 steps=  767 RMS= 0.85074E-03 Markov E=    -402.7870206     t=   404679.3
Qu     102409 E=     -402.7870779058 steps=  708 RMS= 0.87510E-03 Markov E=    -402.7870206     t=   404681.7
WARNING - Quench  102410  did not converge
Qu     102410 E=  1341118.5740681440 steps=10000 RMS= 0.72033     Markov E=    -402.7870779     t=   404725.5
Qu     102411 E=     -387.3497831391 steps=  694 RMS= 0.85713E-03 Markov E=    -402.7870779     t=   404727.9
Qu     102412 E=     -398.3246150232 steps=  785 RMS= 0.82857E-03 Markov E=    -402.7870779     t=   404730.4
Qu     102413 E=     -397.7702488448 steps=  666 RMS= 0.63752E-03 Markov E=    -402.7870779     t=   404732.6
Qu     102414 E=     -399.5743371184 steps=  882 RMS= 0.90271E-03 Markov E=    -402.7870779     t=   404735.7
Qu     102415 E=     -402.7871124813 steps=  512 RMS= 0.81781E-03 Markov E=    -402.7870779     t=   404737.3
Qu     102416 E=     -402.5963487963 steps=  733 RMS= 0.91735E-03 Markov E=    -402.7871125     t=   404739.7
Qu     102417 E=     -390.6482351593 steps=  745 RMS= 0.81380E-03 Markov E=    -402.5963488     t=   404742.2
Qu     102418 E=     -402.7870041246 steps=  484 RMS= 0.74457E-03 Markov E=    -402.5963488     t=   404743.6
Qu     102419 E=     -397.0111706538 steps=  586 RMS= 0.75820E-03 Markov E=    -402.7870041     t=   404745.8
Qu     102420 E=     -400.9562696459 steps=  807 RMS= 0.97011E-03 Markov E=    -402.7870041     t=   404749.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102421  did not converge
Qu     102421 E=   972636.4124695612 steps= 6279 RMS= 0.30011E-01 Markov E=    -400.9562696     t=   404783.9
Qu     102422 E=     -398.0269001443 steps=  683 RMS= 0.45094E-03 Markov E=    -400.9562696     t=   404786.6
Qu     102423 E=     -392.7221883921 steps= 1161 RMS= 0.95526E-03 Markov E=    -400.9562696     t=   404791.8
Qu     102424 E=     -396.0531317440 steps=  606 RMS= 0.88604E-03 Markov E=    -400.9562696     t=   404794.1
Qu     102425 E=     -400.7055366068 steps=  566 RMS= 0.92106E-03 Markov E=    -400.9562696     t=   404796.1
Qu     102426 E=     -400.7055465615 steps=  431 RMS= 0.98308E-03 Markov E=    -400.7055366     t=   404797.4
Qu     102427 E=     -391.0611347694 steps=  924 RMS= 0.69507E-03 Markov E=    -400.7055466     t=   404801.2
Qu     102428 E=     -402.3798107180 steps=  670 RMS= 0.94518E-03 Markov E=    -400.7055466     t=   404803.7
Qu     102429 E=     -402.7442502542 steps=  632 RMS= 0.97615E-03 Markov E=    -402.3798107     t=   404806.0
Qu     102430 E=     -402.7417122063 steps=  616 RMS= 0.85534E-03 Markov E=    -402.7442503     t=   404808.4
Qu     102431 E=     -402.7417077369 steps=  571 RMS= 0.92687E-03 Markov E=    -402.7417122     t=   404810.4
Qu     102432 E=     -398.4680975116 steps=  695 RMS= 0.64714E-03 Markov E=    -402.7417077     t=   404813.1
Qu     102433 E=     -400.6519277779 steps=  715 RMS= 0.94142E-03 Markov E=    -402.7417077     t=   404815.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102434  did not converge
Qu     102434 E=   391222.7841185349 steps= 8940 RMS= 0.12230E-02 Markov E=    -402.7417077     t=   404864.6
Qu     102435 E=     -402.7415504070 steps=  589 RMS= 0.84784E-03 Markov E=    -402.7417077     t=   404866.8
Qu     102436 E=     -396.1896746858 steps=  835 RMS= 0.89867E-03 Markov E=    -402.7415504     t=   404870.2
Qu     102437 E=     -396.0596584801 steps=  580 RMS= 0.99638E-03 Markov E=    -402.7415504     t=   404872.3
Qu     102438 E=     -398.5769805568 steps=  826 RMS= 0.72190E-03 Markov E=    -402.7415504     t=   404875.8
Qu     102439 E=     3272.8771181230 steps=  910 RMS= 0.94845E-03 Markov E=    -402.7415504     t=   404879.7
WARNING - Quench  102440  did not converge
Qu     102440 E=  1068188.6208513580 steps=10000 RMS=  2.8922     Markov E=    -402.7415504     t=   404932.9
Qu     102441 E=     -404.7500164144 steps=  484 RMS= 0.89683E-03 Markov E=    -402.7415504     t=   404934.5
Qu     102442 E=     -397.5370096477 steps=  437 RMS= 0.98772E-03 Markov E=    -404.7500164     t=   404935.8
Qu     102443 E=     -402.1773137923 steps=  470 RMS= 0.56068E-03 Markov E=    -404.7500164     t=   404937.3
Qu     102444 E=     -396.1733408132 steps=  727 RMS= 0.84467E-03 Markov E=    -402.1773138     t=   404940.2
Qu     102445 E=     -394.1051796400 steps=  972 RMS= 0.93180E-03 Markov E=    -402.1773138     t=   404944.3
Qu     102446 E=     -401.9860979977 steps=  829 RMS= 0.93294E-03 Markov E=    -402.1773138     t=   404947.6
Qu     102447 E=     -402.1174644393 steps=  502 RMS= 0.86413E-03 Markov E=    -401.9860980     t=   404949.3
Qu     102448 E=     -402.4014380706 steps=  736 RMS= 0.96144E-03 Markov E=    -402.1174644     t=   404952.4
Qu     102449 E=     3306.3676185039 steps= 1017 RMS= 0.84236E-03 Markov E=    -402.4014381     t=   404957.0
WARNING - Quench  102450  did not converge
Qu     102450 E=   988826.7926201876 steps=10000 RMS= 0.94501     Markov E=    -402.4014381     t=   405013.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     102451 E=     -393.1086596516 steps=  606 RMS= 0.86763E-03 Markov E=    -402.4014381     t=   405015.3
Qu     102452 E=     -400.2675884742 steps=  631 RMS= 0.81714E-03 Markov E=    -402.4014381     t=   405017.7
Qu     102453 E=     -400.2673749496 steps=  865 RMS= 0.78484E-03 Markov E=    -402.4014381     t=   405021.3
Qu     102454 E=     3264.4093333969 steps=  959 RMS= 0.96889E-03 Markov E=    -402.4014381     t=   405025.5
Qu     102455 E=     -402.4014445820 steps=  475 RMS= 0.99292E-03 Markov E=    -402.4014381     t=   405027.1
Qu     102456 E=     -397.6163783953 steps=  728 RMS= 0.83333E-03 Markov E=    -402.4014446     t=   405029.9
Qu     102457 E=     -373.7078794589 steps=  562 RMS= 0.86770E-03 Markov E=    -402.4014446     t=   405031.9
Qu     102458 E=     -390.5184575056 steps=  540 RMS= 0.98920E-03 Markov E=    -402.4014446     t=   405033.9
Qu     102459 E=     -400.2675719090 steps=  569 RMS= 0.83159E-03 Markov E=    -402.4014446     t=   405035.9
Qu     102460 E=     -402.8350852516 steps=  742 RMS= 0.99456E-03 Markov E=    -402.4014446     t=   405039.0
Qu     102461 E=     -403.5982270166 steps=  887 RMS= 0.91132E-03 Markov E=    -402.8350853     t=   405042.7
Qu     102462 E=     -390.5659422786 steps=  748 RMS= 0.76679E-03 Markov E=    -403.5982270     t=   405045.8
Qu     102463 E=     3304.4190276465 steps= 1168 RMS= 0.75490E-03 Markov E=    -403.5982270     t=   405051.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102464  did not converge
Qu     102464 E=     -395.6008010968 steps=  987 RMS=  38.026     Markov E=    -403.5982270     t=   405055.4
Qu     102465 E=     -388.2011421752 steps=  662 RMS= 0.85347E-03 Markov E=    -403.5982270     t=   405057.9
Qu     102466 E=     -397.8510343022 steps=  935 RMS= 0.84879E-03 Markov E=    -403.5982270     t=   405061.9
Qu     102467 E=     -400.4706075696 steps=  466 RMS= 0.94410E-03 Markov E=    -403.5982270     t=   405063.4
Qu     102468 E=     -380.9929382785 steps=  518 RMS= 0.97764E-03 Markov E=    -403.5982270     t=   405065.2
Qu     102469 E=     -398.7876766754 steps=  756 RMS= 0.92208E-03 Markov E=    -403.5982270     t=   405068.3
Qu     102470 E=     -391.6300822050 steps=  790 RMS= 0.93497E-03 Markov E=    -403.5982270     t=   405071.5
Qu     102471 E=     3284.5418340475 steps=  856 RMS= 0.81922E-03 Markov E=    -403.5982270     t=   405075.0
Qu     102472 E=     -399.4340698683 steps=  614 RMS= 0.82632E-03 Markov E=    -403.5982270     t=   405077.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102473  did not converge
Qu     102473 E=   554473.6015853776 steps=  323 RMS=  151.89     Markov E=    -403.5982270     t=   405078.7
SER   1 in SEG  1 has undergone CA inversion. IICD=     7
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     102474 E=     -399.7417757334 steps=  929 RMS= 0.69374E-03 Markov E=    -403.5982270     t=   405082.5
Qu     102475 E=     -405.1658195731 steps=  647 RMS= 0.93275E-03 Markov E=    -403.5982270     t=   405085.0
Qu     102476 E=     -404.5890883304 steps=  699 RMS= 0.66735E-03 Markov E=    -405.1658196     t=   405087.7
Qu     102477 E=     -402.9978908914 steps=  534 RMS= 0.91715E-03 Markov E=    -405.1658196     t=   405089.5
Qu     102478 E=     -395.1223136784 steps=  673 RMS= 0.81311E-03 Markov E=    -405.1658196     t=   405092.0
Qu     102479 E=     -392.8560153782 steps=  920 RMS= 0.92036E-03 Markov E=    -405.1658196     t=   405096.0
Qu     102480 E=     -402.6400550452 steps=  565 RMS= 0.94512E-03 Markov E=    -405.1658196     t=   405098.0
Qu     102481 E=     -403.4819837575 steps= 1031 RMS= 0.58764E-03 Markov E=    -405.1658196     t=   405102.5
Qu     102482 E=     -404.9299465962 steps=  533 RMS= 0.92391E-03 Markov E=    -405.1658196     t=   405104.4
Qu     102483 E=     -403.2785969989 steps=  711 RMS= 0.80333E-03 Markov E=    -404.9299466     t=   405107.3
Qu     102484 E=     -404.0960335417 steps=  684 RMS= 0.90039E-03 Markov E=    -404.9299466     t=   405109.9
Qu     102485 E=     -400.4387190015 steps=  619 RMS= 0.93145E-03 Markov E=    -404.0960335     t=   405112.2
Qu     102486 E=     -400.7283084833 steps=  483 RMS= 0.99575E-03 Markov E=    -404.0960335     t=   405113.8
WARNING - Quench  102487  did not converge
Qu     102487 E=  1734941.4057957050 steps=10000 RMS= 0.49615     Markov E=    -400.7283085     t=   405169.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102488  did not converge
Qu     102488 E=     -395.6782717905 steps=  991 RMS= 0.54696E-01 Markov E=    -400.7283085     t=   405173.2
Qu     102489 E=     -382.7928510333 steps=  544 RMS= 0.98066E-03 Markov E=    -400.7283085     t=   405175.1
Qu     102490 E=     -390.5501293876 steps=  545 RMS= 0.77621E-03 Markov E=    -400.7283085     t=   405177.0
Qu     102491 E=     -382.0198338276 steps=  528 RMS= 0.72562E-03 Markov E=    -400.7283085     t=   405178.8
Qu     102492 E=     -392.1181846848 steps=  568 RMS= 0.61040E-03 Markov E=    -400.7283085     t=   405180.9
Qu     102493 E=     -395.4134036892 steps=  815 RMS= 0.87417E-03 Markov E=    -400.7283085     t=   405184.2
Qu     102494 E=     -386.2361760198 steps= 1131 RMS= 0.96569E-03 Markov E=    -400.7283085     t=   405189.2
Qu     102495 E=     -381.3437145731 steps=  739 RMS= 0.88590E-03 Markov E=    -400.7283085     t=   405192.0
Qu     102496 E=     -385.8767302299 steps=  991 RMS= 0.59653E-03 Markov E=    -400.7283085     t=   405196.2
Qu     102497 E=     -397.7948535511 steps=  509 RMS= 0.85206E-03 Markov E=    -400.7283085     t=   405197.9
Qu     102498 E=     -386.2968456267 steps=  815 RMS= 0.97960E-03 Markov E=    -400.7283085     t=   405201.2
Qu     102499 E=     2098.0993675508 steps=  683 RMS= 0.98110E-03 Markov E=    -400.7283085     t=   405203.9
Qu     102500 E=     -393.3822241209 steps=  986 RMS= 0.68567E-03 Markov E=    -400.7283085     t=   405208.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     102501 E=     -398.4492860282 steps=  693 RMS= 0.90582E-03 Markov E=    -400.7283085     t=   405211.0
Qu     102502 E=     -391.7203289782 steps=  673 RMS= 0.96168E-03 Markov E=    -400.7283085     t=   405213.5
Qu     102503 E=     -389.8055107042 steps= 1133 RMS= 0.73198E-03 Markov E=    -400.7283085     t=   405218.6
Qu     102504 E=     -397.5953087658 steps=  347 RMS= 0.68975E-03 Markov E=    -400.7283085     t=   405219.5
Qu     102505 E=     -400.9442569531 steps=  645 RMS= 0.86355E-03 Markov E=    -400.7283085     t=   405222.0
Qu     102506 E=     -389.2867288143 steps= 1026 RMS= 0.93067E-03 Markov E=    -400.9442570     t=   405226.4
Qu     102507 E=     -400.9443033076 steps=  668 RMS= 0.84268E-03 Markov E=    -400.9442570     t=   405229.0
Qu     102508 E=     -397.5967427370 steps=  701 RMS= 0.89274E-03 Markov E=    -400.9443033     t=   405231.8
Qu     102509 E=     -404.4168726810 steps=  458 RMS= 0.85577E-03 Markov E=    -400.9443033     t=   405233.2
Qu     102510 E=     -400.9443403083 steps=  448 RMS= 0.86128E-03 Markov E=    -404.4168727     t=   405234.7
Qu     102511 E=     -399.1052045304 steps=  431 RMS= 0.98840E-03 Markov E=    -404.4168727     t=   405236.0
Qu     102512 E=     -391.4354914757 steps=  853 RMS= 0.61103E-03 Markov E=    -404.4168727     t=   405239.5
Qu     102513 E=     -400.9442910683 steps=  607 RMS= 0.87889E-03 Markov E=    -404.4168727     t=   405241.7
Qu     102514 E=     -405.0383638238 steps=  500 RMS= 0.79642E-03 Markov E=    -404.4168727     t=   405243.4
Qu     102515 E=     -399.4962263182 steps=  773 RMS= 0.98682E-03 Markov E=    -405.0383638     t=   405246.6
Qu     102516 E=     2983.8794961635 steps=  579 RMS= 0.92173E-03 Markov E=    -405.0383638     t=   405248.7
Qu     102517 E=     -390.1749667071 steps=  790 RMS= 0.93671E-03 Markov E=    -405.0383638     t=   405251.8
Qu     102518 E=     -399.3804300985 steps=  708 RMS= 0.95694E-03 Markov E=    -405.0383638     t=   405254.6
Qu     102519 E=     -381.2613657760 steps=  914 RMS= 0.97541E-03 Markov E=    -405.0383638     t=   405258.4
Qu     102520 E=     -402.0145828493 steps=  439 RMS= 0.88829E-03 Markov E=    -405.0383638     t=   405259.7
Qu     102521 E=     3275.2131671862 steps= 1075 RMS= 0.59566E-03 Markov E=    -405.0383638     t=   405264.4
Qu     102522 E=     -399.5286686405 steps=  876 RMS= 0.97499E-03 Markov E=    -405.0383638     t=   405268.2
WARNING - Quench  102523  did not converge
Qu     102523 E=  2404320.5723363090 steps=10000 RMS=  8.4819     Markov E=    -405.0383638     t=   405322.3
Qu     102524 E=     -402.0145942625 steps=  550 RMS= 0.74590E-03 Markov E=    -405.0383638     t=   405324.3
Qu     102525 E=     -402.0145871323 steps=  621 RMS= 0.85752E-03 Markov E=    -405.0383638     t=   405326.6
Qu     102526 E=     -401.9898611245 steps=  720 RMS= 0.85489E-03 Markov E=    -405.0383638     t=   405329.4
Qu     102527 E=     -402.4358107804 steps=  743 RMS= 0.75553E-03 Markov E=    -405.0383638     t=   405332.4
Qu     102528 E=     -397.7335489456 steps= 1036 RMS= 0.83414E-03 Markov E=    -405.0383638     t=   405336.9
Qu     102529 E=     -400.9443289036 steps=  470 RMS= 0.88804E-03 Markov E=    -405.0383638     t=   405338.5
Qu     102530 E=     3278.7825177031 steps= 1050 RMS= 0.68244E-03 Markov E=    -400.9443289     t=   405343.1
Qu     102531 E=     -396.9179355003 steps=  665 RMS= 0.99962E-03 Markov E=    -400.9443289     t=   405345.6
Qu     102532 E=     -377.1365173198 steps=  796 RMS= 0.50905E-03 Markov E=    -400.9443289     t=   405348.7
Qu     102533 E=     -406.0013705812 steps=  805 RMS= 0.95721E-03 Markov E=    -400.9443289     t=   405352.0
WARNING - Quench  102534  did not converge
Qu     102534 E=  1023427.0960391590 steps=10000 RMS= 0.42894     Markov E=    -406.0013706     t=   405407.2
Qu     102535 E=     -394.0778976536 steps=  927 RMS= 0.84537E-03 Markov E=    -406.0013706     t=   405411.1
Qu     102536 E=     -384.8550136515 steps=  625 RMS= 0.87493E-03 Markov E=    -406.0013706     t=   405413.3
Qu     102537 E=     -393.5677250697 steps=  503 RMS= 0.89313E-03 Markov E=    -406.0013706     t=   405415.0
Qu     102538 E=     -404.4168116951 steps=  381 RMS= 0.95933E-03 Markov E=    -406.0013706     t=   405416.2
Qu     102539 E=     -392.4859361955 steps=  584 RMS= 0.97304E-03 Markov E=    -404.4168117     t=   405418.3
Qu     102540 E=     -400.4000825150 steps=  853 RMS= 0.96650E-03 Markov E=    -404.4168117     t=   405421.8
Qu     102541 E=     -404.4168084814 steps=  369 RMS= 0.83839E-03 Markov E=    -404.4168117     t=   405422.9
Qu     102542 E=     -397.7940847074 steps=  787 RMS= 0.99305E-03 Markov E=    -404.4168085     t=   405426.1
Qu     102543 E=     -392.0010957937 steps= 1011 RMS= 0.98216E-03 Markov E=    -404.4168085     t=   405430.5
Qu     102544 E=     -386.2271310745 steps=  805 RMS= 0.75425E-03 Markov E=    -404.4168085     t=   405433.8
Qu     102545 E=     -397.7706072787 steps=  315 RMS= 0.70811E-03 Markov E=    -404.4168085     t=   405434.7
Qu     102546 E=     -404.4168322745 steps=  466 RMS= 0.91308E-03 Markov E=    -404.4168085     t=   405436.2
Qu     102547 E=     -394.0154988555 steps=  573 RMS= 0.76126E-03 Markov E=    -404.4168323     t=   405438.3
Qu     102548 E=     -392.7994868564 steps=  756 RMS= 0.61260E-03 Markov E=    -404.4168323     t=   405441.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102549  did not converge
Qu     102549 E=  1015083.1737882580 steps= 8525 RMS= 0.70255E-02 Markov E=    -404.4168323     t=   405488.6
Qu     102550 E=     -394.7727252819 steps=  684 RMS= 0.90081E-03 Markov E=    -404.4168323     t=   405491.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     102551 E=     -401.3174014305 steps=  465 RMS= 0.98604E-03 Markov E=    -404.4168323     t=   405492.8
Qu     102552 E=     -392.5586238817 steps=  838 RMS= 0.87283E-03 Markov E=    -404.4168323     t=   405496.1
Qu     102553 E=     -404.4168327693 steps=  496 RMS= 0.79933E-03 Markov E=    -404.4168323     t=   405497.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102554  did not converge
Qu     102554 E=  1244340.5371476970 steps= 8268 RMS= 0.93549E-02 Markov E=    -404.4168328     t=   405542.4
Qu     102555 E=     -388.9268956323 steps=  556 RMS= 0.80975E-03 Markov E=    -404.4168328     t=   405544.3
Qu     102556 E=     -381.9677934414 steps=  867 RMS= 0.81410E-03 Markov E=    -404.4168328     t=   405547.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102557  did not converge
Qu     102557 E=     -396.4349496811 steps=  991 RMS=  7.2637     Markov E=    -404.4168328     t=   405552.2
Qu     102558 E=     -392.2801487528 steps=  729 RMS= 0.88578E-03 Markov E=    -404.4168328     t=   405555.1
Qu     102559 E=     -390.0673501946 steps= 1272 RMS= 0.78107E-03 Markov E=    -404.4168328     t=   405560.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102560  did not converge
Qu     102560 E=   602817.1370638200 steps= 9367 RMS= 0.14849E-01 Markov E=    -404.4168328     t=   405612.9
Qu     102561 E=     -395.3334667474 steps=  420 RMS= 0.87550E-03 Markov E=    -404.4168328     t=   405614.1
Qu     102562 E=     -396.7408456867 steps=  831 RMS= 0.90906E-03 Markov E=    -404.4168328     t=   405617.6
Qu     102563 E=     -405.0383375313 steps=  427 RMS= 0.94298E-03 Markov E=    -404.4168328     t=   405619.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102564  did not converge
Qu     102564 E=     -395.0366028781 steps=  992 RMS= 0.33723E-02 Markov E=    -405.0383375     t=   405623.3
Qu     102565 E=     -395.9099161623 steps=  804 RMS= 0.98841E-03 Markov E=    -405.0383375     t=   405626.5
Qu     102566 E=     -399.6150983106 steps=  466 RMS= 0.97501E-03 Markov E=    -405.0383375     t=   405628.0
Qu     102567 E=     -386.2690766909 steps=  483 RMS= 0.81995E-03 Markov E=    -405.0383375     t=   405629.6
Qu     102568 E=     -402.0145180699 steps= 1044 RMS= 0.97913E-03 Markov E=    -405.0383375     t=   405634.2
Qu     102569 E=     -405.0383401152 steps=  725 RMS= 0.73912E-03 Markov E=    -405.0383375     t=   405637.1
Qu     102570 E=     3280.6930645717 steps=  874 RMS= 0.95014E-03 Markov E=    -405.0383401     t=   405640.8
Qu     102571 E=     -398.6697351223 steps=  808 RMS= 0.77442E-03 Markov E=    -405.0383401     t=   405644.1
Qu     102572 E=     -401.5611725155 steps=  506 RMS= 0.99259E-03 Markov E=    -405.0383401     t=   405645.8
Qu     102573 E=     -402.0145836426 steps=  425 RMS= 0.94968E-03 Markov E=    -405.0383401     t=   405647.1
Qu     102574 E=     -405.0383252209 steps=  868 RMS= 0.83854E-03 Markov E=    -405.0383401     t=   405650.9
Qu     102575 E=     -402.0119077015 steps=  588 RMS= 0.83567E-03 Markov E=    -405.0383252     t=   405653.0
Qu     102576 E=     -404.3445754474 steps=  461 RMS= 0.98222E-03 Markov E=    -402.0119077     t=   405654.6
WARNING - Quench  102577  did not converge
Qu     102577 E=  1972564.6096842050 steps=10000 RMS=  2.7952     Markov E=    -404.3445754     t=   405707.8
Qu     102578 E=     -396.6246278596 steps=  549 RMS= 0.90631E-03 Markov E=    -404.3445754     t=   405709.8
Qu     102579 E=     -396.6245579475 steps=  794 RMS= 0.56185E-03 Markov E=    -404.3445754     t=   405713.0
Qu     102580 E=     -393.5136849546 steps=  724 RMS= 0.85750E-03 Markov E=    -404.3445754     t=   405715.9
Qu     102581 E=     -396.6246173063 steps=  586 RMS= 0.86142E-03 Markov E=    -404.3445754     t=   405718.0
Qu     102582 E=     -395.3435830366 steps=  884 RMS= 0.63283E-03 Markov E=    -404.3445754     t=   405721.6
Qu     102583 E=     -393.5330475205 steps=  789 RMS= 0.95637E-03 Markov E=    -404.3445754     t=   405724.7
Qu     102584 E=     -396.3299854902 steps=  449 RMS= 0.95231E-03 Markov E=    -404.3445754     t=   405726.2
Qu     102585 E=     -398.7887618804 steps=  498 RMS= 0.90949E-03 Markov E=    -404.3445754     t=   405727.9
Qu     102586 E=     -404.3459006883 steps=  524 RMS= 0.97725E-03 Markov E=    -404.3445754     t=   405729.7
Qu     102587 E=     -396.5825503892 steps=  881 RMS= 0.99159E-03 Markov E=    -404.3459007     t=   405733.3
Qu     102588 E=     -403.1924090919 steps=  444 RMS= 0.90032E-03 Markov E=    -404.3459007     t=   405734.8
Qu     102589 E=     -393.2523019212 steps=  702 RMS= 0.98832E-03 Markov E=    -404.3459007     t=   405737.5
Qu     102590 E=     -393.8476150537 steps=  831 RMS= 0.55419E-03 Markov E=    -404.3459007     t=   405740.9
Qu     102591 E=     -393.3873843088 steps=  784 RMS= 0.98757E-03 Markov E=    -404.3459007     t=   405744.1
Qu     102592 E=     -377.6932306479 steps=  628 RMS= 0.94474E-03 Markov E=    -404.3459007     t=   405746.5
Qu     102593 E=     -397.4827383539 steps=  609 RMS= 0.86304E-03 Markov E=    -404.3459007     t=   405748.8
Qu     102594 E=     -394.7893094725 steps=  943 RMS= 0.76639E-03 Markov E=    -404.3459007     t=   405752.8
Qu     102595 E=     -404.3446207343 steps=  440 RMS= 0.97543E-03 Markov E=    -404.3459007     t=   405754.2
Qu     102596 E=     -404.3446604212 steps=  636 RMS= 0.83729E-03 Markov E=    -404.3446207     t=   405756.7
Qu     102597 E=     -389.8724877375 steps=  808 RMS= 0.89980E-03 Markov E=    -404.3446604     t=   405760.0
Qu     102598 E=     -404.3446639472 steps=  359 RMS= 0.98647E-03 Markov E=    -404.3446604     t=   405761.0
WARNING - Quench  102599  did not converge
Qu     102599 E=   947658.1435241819 steps=10000 RMS=  1.1189     Markov E=    -404.3446639     t=   405815.4
Qu     102600 E=     -396.4631379292 steps=  659 RMS= 0.90795E-03 Markov E=    -404.3446639     t=   405817.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     102601 E=     -396.6245912573 steps=  592 RMS= 0.94734E-03 Markov E=    -404.3446639     t=   405820.2
Qu     102602 E=     -367.4930832144 steps=  850 RMS= 0.91822E-03 Markov E=    -404.3446639     t=   405823.7
Qu     102603 E=     -396.6246633993 steps=  585 RMS= 0.74910E-03 Markov E=    -404.3446639     t=   405825.9
Qu     102604 E=     -397.9731389700 steps=  682 RMS= 0.60321E-03 Markov E=    -404.3446639     t=   405828.5
Qu     102605 E=     -404.0622574782 steps=  437 RMS= 0.93909E-03 Markov E=    -404.3446639     t=   405829.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102606  did not converge
Qu     102606 E=     -396.6579670828 steps=  997 RMS= 0.13242E-01 Markov E=    -404.0622575     t=   405834.4
Qu     102607 E=     -393.2243457033 steps=  497 RMS= 0.81255E-03 Markov E=    -404.0622575     t=   405836.0
Qu     102608 E=     -393.3935981729 steps=  613 RMS= 0.92053E-03 Markov E=    -404.0622575     t=   405838.3
Qu     102609 E=     -396.5778463166 steps=  988 RMS= 0.95496E-03 Markov E=    -404.0622575     t=   405842.8
Qu     102610 E=     -404.0622127880 steps=  355 RMS= 0.87600E-03 Markov E=    -404.0622575     t=   405843.8
Qu     102611 E=     -395.5500124917 steps=  587 RMS= 0.92033E-03 Markov E=    -404.0622128     t=   405846.0
Qu     102612 E=     -396.2303210787 steps=  514 RMS= 0.90581E-03 Markov E=    -404.0622128     t=   405847.7
Qu     102613 E=     -397.4852206143 steps=  840 RMS= 0.88834E-03 Markov E=    -404.0622128     t=   405851.2
Qu     102614 E=     -403.5157917389 steps=  490 RMS= 0.85412E-03 Markov E=    -404.0622128     t=   405852.9
Qu     102615 E=     -390.6692281248 steps=  580 RMS= 0.85946E-03 Markov E=    -403.5157917     t=   405855.1
Qu     102616 E=     -399.8111214843 steps=  460 RMS= 0.92574E-03 Markov E=    -403.5157917     t=   405856.5
Qu     102617 E=     -398.2430730493 steps=  786 RMS= 0.91587E-03 Markov E=    -403.5157917     t=   405859.7
Qu     102618 E=     -399.2762677018 steps=  622 RMS= 0.50516E-03 Markov E=    -403.5157917     t=   405862.1
Qu     102619 E=     -389.5850380838 steps=  748 RMS= 0.97226E-03 Markov E=    -403.5157917     t=   405865.2
Qu     102620 E=     -393.9930595095 steps=  611 RMS= 0.67151E-03 Markov E=    -403.5157917     t=   405867.5
Qu     102621 E=     -396.3299822630 steps=  504 RMS= 0.97443E-03 Markov E=    -403.5157917     t=   405869.2
Qu     102622 E=     -387.1786871631 steps=  714 RMS= 0.99635E-03 Markov E=    -403.5157917     t=   405872.0
Qu     102623 E=     -393.5399966778 steps= 1235 RMS= 0.94550E-03 Markov E=    -403.5157917     t=   405877.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102624  did not converge
Qu     102624 E=     -388.7173186614 steps=  990 RMS= 0.30967E-02 Markov E=    -403.5157917     t=   405882.2
Qu     102625 E=     -403.5157671847 steps=  335 RMS= 0.77655E-03 Markov E=    -403.5157917     t=   405883.1
Qu     102626 E=     -405.0660437704 steps=  455 RMS= 0.84520E-03 Markov E=    -403.5157672     t=   405884.6
Qu     102627 E=     -397.5443176716 steps=  465 RMS= 0.81135E-03 Markov E=    -405.0660438     t=   405886.2
Qu     102628 E=     -397.5443542731 steps=  538 RMS= 0.66608E-03 Markov E=    -405.0660438     t=   405888.1
Qu     102629 E=     -394.0464075667 steps=  554 RMS= 0.94249E-03 Markov E=    -405.0660438     t=   405890.1
WARNING - Quench  102630  did not converge
Qu     102630 E=  1250974.7811890240 steps=10000 RMS=  2.5727     Markov E=    -405.0660438     t=   405946.6
Qu     102631 E=     -405.0660032400 steps=  655 RMS= 0.57052E-03 Markov E=    -405.0660438     t=   405949.1
Qu     102632 E=     -405.0660244090 steps=  607 RMS= 0.85997E-03 Markov E=    -405.0660032     t=   405951.5
Qu     102633 E=     -394.3758682836 steps=  767 RMS= 0.99513E-03 Markov E=    -405.0660244     t=   405954.5
Qu     102634 E=     -393.8098566964 steps=  683 RMS= 0.96007E-03 Markov E=    -405.0660244     t=   405957.2
Qu     102635 E=     -405.0660074420 steps=  744 RMS= 0.82509E-03 Markov E=    -405.0660244     t=   405960.2
Qu     102636 E=     -386.6003993054 steps=  430 RMS= 0.98773E-03 Markov E=    -405.0660074     t=   405961.6
WARNING - Quench  102637  did not converge
Qu     102637 E=  1072652.1806165970 steps=10000 RMS=  1.9382     Markov E=    -405.0660074     t=   406017.0
Qu     102638 E=     -393.2975781837 steps=  599 RMS= 0.69721E-03 Markov E=    -405.0660074     t=   406019.2
Qu     102639 E=     -385.6687180049 steps=  637 RMS= 0.99089E-03 Markov E=    -405.0660074     t=   406021.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102640  did not converge
Qu     102640 E=     -394.8853813119 steps=  993 RMS= 0.79091E-02 Markov E=    -405.0660074     t=   406026.0
Qu     102641 E=     -404.0997359443 steps=  730 RMS= 0.81717E-03 Markov E=    -405.0660074     t=   406029.0
WARNING - Quench  102642  did not converge
Qu     102642 E=  1972559.1613993820 steps=10000 RMS=  1.3266     Markov E=    -405.0660074     t=   406085.9
Qu     102643 E=     -398.3018066180 steps=  616 RMS= 0.88185E-03 Markov E=    -405.0660074     t=   406088.2
Qu     102644 E=     -405.0660489097 steps=  431 RMS= 0.82415E-03 Markov E=    -405.0660074     t=   406089.6
Qu     102645 E=     -398.3369969585 steps=  481 RMS= 0.99155E-03 Markov E=    -405.0660489     t=   406091.2
Qu     102646 E=     -398.3579107856 steps=  429 RMS= 0.96560E-03 Markov E=    -405.0660489     t=   406092.5
Qu     102647 E=     -401.5442594494 steps=  452 RMS= 0.97384E-03 Markov E=    -405.0660489     t=   406094.0
Qu     102648 E=     -397.5425846871 steps=  957 RMS= 0.60940E-03 Markov E=    -405.0660489     t=   406098.2
Qu     102649 E=     -399.0802657589 steps=  583 RMS= 0.83429E-03 Markov E=    -405.0660489     t=   406100.5
Qu     102650 E=     -398.3369955139 steps=  834 RMS= 0.95442E-03 Markov E=    -405.0660489     t=   406104.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     102651 E=     -393.8101692914 steps=  752 RMS= 0.68078E-03 Markov E=    -405.0660489     t=   406107.2
Qu     102652 E=     -405.0660393844 steps=  539 RMS= 0.94237E-03 Markov E=    -405.0660489     t=   406109.2
Qu     102653 E=     -405.0660565352 steps=  860 RMS= 0.91287E-03 Markov E=    -405.0660394     t=   406112.9
Qu     102654 E=     -392.7723319301 steps=  610 RMS= 0.86120E-03 Markov E=    -405.0660565     t=   406115.2
Qu     102655 E=     3280.1610996371 steps= 1218 RMS= 0.99475E-03 Markov E=    -405.0660565     t=   406120.9
Qu     102656 E=     -397.5443229771 steps=  629 RMS= 0.99412E-03 Markov E=    -405.0660565     t=   406123.3
Qu     102657 E=     -379.9991166719 steps=  550 RMS= 0.88859E-03 Markov E=    -405.0660565     t=   406125.3
Qu     102658 E=     3314.8580328844 steps=  897 RMS= 0.96950E-03 Markov E=    -405.0660565     t=   406129.1
Qu     102659 E=     -397.5443542034 steps=  808 RMS= 0.95167E-03 Markov E=    -405.0660565     t=   406132.5
Qu     102660 E=     -397.5810497715 steps=  672 RMS= 0.97487E-03 Markov E=    -405.0660565     t=   406135.0
Qu     102661 E=     -405.1551241386 steps=  615 RMS= 0.97774E-03 Markov E=    -405.0660565     t=   406137.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102662  did not converge
Qu     102662 E=  1012816.5363669300 steps= 5984 RMS= 0.14615E-01 Markov E=    -405.1551241     t=   406170.6
Qu     102663 E=     -404.5962223277 steps= 1244 RMS= 0.97343E-03 Markov E=    -405.1551241     t=   406176.4
Qu     102664 E=     -397.5459289718 steps=  842 RMS= 0.92125E-03 Markov E=    -404.5962223     t=   406180.1
Qu     102665 E=     -398.3503571063 steps=  615 RMS= 0.89608E-03 Markov E=    -404.5962223     t=   406182.5
Qu     102666 E=     -398.1389006379 steps=  864 RMS= 0.85234E-03 Markov E=    -404.5962223     t=   406186.2
Qu     102667 E=     -394.3758551044 steps=  702 RMS= 0.99363E-03 Markov E=    -404.5962223     t=   406189.0
WARNING - Quench  102668  did not converge
Qu     102668 E=  1460423.2397739430 steps=10000 RMS= 0.29571E-01 Markov E=    -404.5962223     t=   406244.9
Qu     102669 E=     -388.6974390039 steps=  490 RMS= 0.81594E-03 Markov E=    -404.5962223     t=   406246.5
Qu     102670 E=     -394.9299812652 steps=  704 RMS= 0.85030E-03 Markov E=    -404.5962223     t=   406249.3
Qu     102671 E=     -400.3578328213 steps=  412 RMS= 0.90084E-03 Markov E=    -404.5962223     t=   406250.6
Qu     102672 E=     -404.5473965935 steps=  919 RMS= 0.94215E-03 Markov E=    -404.5962223     t=   406254.6
Qu     102673 E=     -396.4245740574 steps=  770 RMS= 0.92330E-03 Markov E=    -404.5473966     t=   406257.7
Qu     102674 E=     -399.7948754111 steps=  440 RMS= 0.96541E-03 Markov E=    -404.5473966     t=   406259.1
Qu     102675 E=     -394.3751542382 steps= 1235 RMS= 0.87472E-03 Markov E=    -404.5473966     t=   406264.8
WARNING - Quench  102676  did not converge
Qu     102676 E=  1009165.3435660840 steps=10000 RMS= 0.15091     Markov E=    -404.5473966     t=   406317.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102677  did not converge
Qu     102677 E=   415747.4042379810 steps= 5758 RMS= 0.17177E-01 Markov E=    -404.5473966     t=   406349.0
Qu     102678 E=     2977.9749580372 steps= 1005 RMS= 0.96293E-03 Markov E=    -404.5473966     t=   406353.4
Qu     102679 E=     -399.7413604481 steps=  805 RMS= 0.93139E-03 Markov E=    -404.5473966     t=   406356.7
Qu     102680 E=     -397.5440606519 steps=  793 RMS= 0.81822E-03 Markov E=    -404.5473966     t=   406360.0
Qu     102681 E=     -378.0795610268 steps=  858 RMS= 0.88289E-03 Markov E=    -404.5473966     t=   406363.5
Qu     102682 E=     -397.5066581905 steps=  805 RMS= 0.72798E-03 Markov E=    -404.5473966     t=   406366.8
Qu     102683 E=     -400.0359316820 steps=  396 RMS= 0.95359E-03 Markov E=    -404.5473966     t=   406368.0
Qu     102684 E=     -397.5444257782 steps= 1124 RMS= 0.49956E-03 Markov E=    -404.5473966     t=   406373.2
Qu     102685 E=     -405.1551374212 steps=  464 RMS= 0.71885E-03 Markov E=    -404.5473966     t=   406374.8
Qu     102686 E=     -396.5239968014 steps=  870 RMS= 0.43888E-03 Markov E=    -405.1551374     t=   406378.4
Qu     102687 E=     -400.1724541941 steps=  658 RMS= 0.85822E-03 Markov E=    -405.1551374     t=   406381.1
Qu     102688 E=     -398.1183984356 steps=  895 RMS= 0.99329E-03 Markov E=    -405.1551374     t=   406385.0
Qu     102689 E=     -390.5800739791 steps=  691 RMS= 0.90797E-03 Markov E=    -405.1551374     t=   406387.8
Qu     102690 E=     -401.2158349634 steps=  447 RMS= 0.85331E-03 Markov E=    -405.1551374     t=   406389.2
Qu     102691 E=     -402.8295078118 steps=  855 RMS= 0.66020E-03 Markov E=    -405.1551374     t=   406393.0
Qu     102692 E=     -405.1551180194 steps=  570 RMS= 0.74579E-03 Markov E=    -405.1551374     t=   406395.1
Qu     102693 E=     -405.0660231548 steps=  931 RMS= 0.88332E-03 Markov E=    -405.1551180     t=   406399.2
Qu     102694 E=     -405.0660031476 steps=  764 RMS= 0.89975E-03 Markov E=    -405.0660232     t=   406402.4
Qu     102695 E=     -397.5442861395 steps=  643 RMS= 0.99607E-03 Markov E=    -405.0660031     t=   406404.9
Qu     102696 E=     -397.5443923269 steps=  834 RMS= 0.79191E-03 Markov E=    -405.0660031     t=   406408.4
Qu     102697 E=     -398.9739966478 steps=  656 RMS= 0.96696E-03 Markov E=    -405.0660031     t=   406411.0
Qu     102698 E=     -403.6131386214 steps=  507 RMS= 0.95709E-03 Markov E=    -405.0660031     t=   406412.7
Qu     102699 E=     -398.8322749028 steps=  496 RMS= 0.88287E-03 Markov E=    -403.6131386     t=   406414.4
Qu     102700 E=     -399.8487602934 steps=  852 RMS= 0.70202E-03 Markov E=    -403.6131386     t=   406418.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     102701 E=     -384.3963103779 steps=  565 RMS= 0.84574E-03 Markov E=    -403.6131386     t=   406420.1
Qu     102702 E=     -382.8271691906 steps=  830 RMS= 0.76839E-03 Markov E=    -403.6131386     t=   406423.6
Qu     102703 E=     -396.3530383018 steps=  798 RMS= 0.72586E-03 Markov E=    -403.6131386     t=   406426.9
Qu     102704 E=     -396.3533519162 steps=  635 RMS= 0.85343E-03 Markov E=    -403.6131386     t=   406429.3
Qu     102705 E=     -399.8487689063 steps=  765 RMS= 0.66902E-03 Markov E=    -403.6131386     t=   406432.5
Qu     102706 E=     -397.3849920231 steps=  729 RMS= 0.80412E-03 Markov E=    -403.6131386     t=   406435.4
Qu     102707 E=     -393.0552626649 steps=  572 RMS= 0.96827E-03 Markov E=    -403.6131386     t=   406437.5
Qu     102708 E=     -401.7178390788 steps=  612 RMS= 0.82196E-03 Markov E=    -403.6131386     t=   406439.8
Qu     102709 E=     -391.6041955526 steps=  608 RMS= 0.90900E-03 Markov E=    -403.6131386     t=   406442.0
Qu     102710 E=     -396.3517228009 steps= 1041 RMS= 0.94314E-03 Markov E=    -403.6131386     t=   406446.6
Qu     102711 E=     -392.0638174639 steps=  515 RMS= 0.85910E-03 Markov E=    -403.6131386     t=   406448.4
Qu     102712 E=     -382.0281781768 steps=  680 RMS= 0.84750E-03 Markov E=    -403.6131386     t=   406450.9
Qu     102713 E=     -393.1488683205 steps=  612 RMS= 0.97625E-03 Markov E=    -403.6131386     t=   406453.2
Qu     102714 E=     -404.2247880503 steps=  477 RMS= 0.92914E-03 Markov E=    -403.6131386     t=   406454.8
Qu     102715 E=     -396.9465352236 steps=  525 RMS= 0.87764E-03 Markov E=    -404.2247881     t=   406456.7
Qu     102716 E=     -404.8714605032 steps=  389 RMS= 0.87502E-03 Markov E=    -404.2247881     t=   406457.8
Qu     102717 E=     -403.3078904215 steps=  390 RMS= 0.97100E-03 Markov E=    -404.8714605     t=   406459.0
Qu     102718 E=     -396.4711925315 steps=  831 RMS= 0.69612E-03 Markov E=    -403.3078904     t=   406462.5
Qu     102719 E=     -394.4727827123 steps=  857 RMS= 0.85432E-03 Markov E=    -403.3078904     t=   406466.1
Qu     102720 E=     -396.4711346988 steps=  796 RMS= 0.66192E-03 Markov E=    -403.3078904     t=   406469.4
Qu     102721 E=     -396.4710407175 steps=  450 RMS= 0.91123E-03 Markov E=    -403.3078904     t=   406470.8
Qu     102722 E=     -389.3770274433 steps=  767 RMS= 0.99410E-03 Markov E=    -403.3078904     t=   406474.0
Qu     102723 E=     -404.8714715780 steps=  653 RMS= 0.94498E-03 Markov E=    -403.3078904     t=   406476.5
Qu     102724 E=     -393.4171855325 steps=  587 RMS= 0.86401E-03 Markov E=    -404.8714716     t=   406478.7
Qu     102725 E=     -397.4928773274 steps=  756 RMS= 0.80496E-03 Markov E=    -404.8714716     t=   406481.8
Qu     102726 E=     -401.7540338221 steps=  674 RMS= 0.96140E-03 Markov E=    -404.8714716     t=   406484.4
Qu     102727 E=     -393.1280483889 steps=  918 RMS= 0.86917E-03 Markov E=    -404.8714716     t=   406488.4
Qu     102728 E=     -397.0603406956 steps=  769 RMS= 0.67395E-03 Markov E=    -404.8714716     t=   406491.5
Qu     102729 E=     -382.7093135858 steps= 1101 RMS= 0.98364E-03 Markov E=    -404.8714716     t=   406496.5
Qu     102730 E=     -404.8714603676 steps=  456 RMS= 0.91848E-03 Markov E=    -404.8714716     t=   406498.0
Qu     102731 E=     -396.4711825124 steps=  821 RMS= 0.92952E-03 Markov E=    -404.8714604     t=   406501.5
Qu     102732 E=     -402.5332100873 steps=  659 RMS= 0.94264E-03 Markov E=    -404.8714604     t=   406504.1
Qu     102733 E=     -404.8714260520 steps=  375 RMS= 0.89696E-03 Markov E=    -404.8714604     t=   406505.2
Qu     102734 E=     -391.1594386635 steps=  716 RMS= 0.80741E-03 Markov E=    -404.8714261     t=   406508.1
Qu     102735 E=     -379.0530399047 steps=  704 RMS= 0.70317E-03 Markov E=    -404.8714261     t=   406510.8
Qu     102736 E=     -396.4711098732 steps=  669 RMS= 0.84763E-03 Markov E=    -404.8714261     t=   406513.5
Qu     102737 E=     -404.8714353449 steps=  579 RMS= 0.94974E-03 Markov E=    -404.8714261     t=   406515.7
Qu     102738 E=     -396.4711179149 steps=  453 RMS= 0.94408E-03 Markov E=    -404.8714353     t=   406517.1
Qu     102739 E=     -404.5459069236 steps=  874 RMS= 0.92380E-03 Markov E=    -404.8714353     t=   406521.0
Qu     102740 E=     -399.3269344089 steps=  767 RMS= 0.64991E-03 Markov E=    -404.5459069     t=   406524.2
Qu     102741 E=     -396.4711967195 steps=  668 RMS= 0.98820E-03 Markov E=    -404.5459069     t=   406526.8
Qu     102742 E=     -404.8714622222 steps=  390 RMS= 0.78270E-03 Markov E=    -404.5459069     t=   406528.0
Qu     102743 E=     -396.4708394545 steps=  652 RMS= 0.91406E-03 Markov E=    -404.8714622     t=   406530.5
Qu     102744 E=     -399.2618182916 steps=  450 RMS= 0.94349E-03 Markov E=    -404.8714622     t=   406531.9
WARNING - Quench  102745  did not converge
Qu     102745 E=  1018919.7459103270 steps=10000 RMS= 0.34392     Markov E=    -404.8714622     t=   406587.3
Qu     102746 E=     -396.4710991968 steps=  627 RMS= 0.81848E-03 Markov E=    -404.8714622     t=   406589.7
Qu     102747 E=     -379.6124466882 steps=  798 RMS= 0.87784E-03 Markov E=    -404.8714622     t=   406593.1
Qu     102748 E=     -396.4711986598 steps=  902 RMS= 0.78512E-03 Markov E=    -404.8714622     t=   406597.0
Qu     102749 E=     -397.0603546609 steps=  754 RMS= 0.82599E-03 Markov E=    -404.8714622     t=   406600.1
Qu     102750 E=     -397.0603631878 steps= 1022 RMS= 0.68819E-03 Markov E=    -404.8714622     t=   406604.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     102751 E=     -399.2618753645 steps=  483 RMS= 0.71911E-03 Markov E=    -404.8714622     t=   406606.3
Qu     102752 E=     -396.6639324930 steps=  639 RMS= 0.88832E-03 Markov E=    -404.8714622     t=   406608.8
Qu     102753 E=     -388.8317336445 steps=  596 RMS= 0.74356E-03 Markov E=    -404.8714622     t=   406611.0
WARNING - Quench  102754  did not converge
Qu     102754 E=  1159294.1089419480 steps=10000 RMS=  1.6546     Markov E=    -404.8714622     t=   406666.7
WARNING - Quench  102755  did not converge
Qu     102755 E=  1783577.9284736230 steps=10000 RMS=  6.0669     Markov E=    -404.8714622     t=   406721.2
Qu     102756 E=     -390.3368034046 steps=  507 RMS= 0.99974E-03 Markov E=    -404.8714622     t=   406723.0
Qu     102757 E=     -404.8714711825 steps=  535 RMS= 0.99946E-03 Markov E=    -404.8714622     t=   406724.9
Qu     102758 E=     -404.8714723981 steps=  437 RMS= 0.95398E-03 Markov E=    -404.8714712     t=   406726.3
Qu     102759 E=     -400.7428194740 steps=  717 RMS= 0.81219E-03 Markov E=    -404.8714724     t=   406729.3
Qu     102760 E=     -398.5692181358 steps=  607 RMS= 0.77604E-03 Markov E=    -404.8714724     t=   406731.6
Qu     102761 E=     -400.6179153727 steps=  558 RMS= 0.97477E-03 Markov E=    -404.8714724     t=   406733.7
Qu     102762 E=     3296.0003857344 steps=  542 RMS= 0.92012E-03 Markov E=    -404.8714724     t=   406735.6
Qu     102763 E=     -396.4711152439 steps=  796 RMS= 0.76881E-03 Markov E=    -404.8714724     t=   406739.0
Qu     102764 E=     -403.7784944557 steps=  354 RMS= 0.96283E-03 Markov E=    -404.8714724     t=   406740.0
Qu     102765 E=     -396.7152975701 steps=  746 RMS= 0.93531E-03 Markov E=    -403.7784945     t=   406743.0
Qu     102766 E=     2941.3204929354 steps=  954 RMS= 0.87430E-03 Markov E=    -403.7784945     t=   406747.3
Qu     102767 E=     -398.6969651200 steps=  539 RMS= 0.82708E-03 Markov E=    -403.7784945     t=   406749.2
Qu     102768 E=     -396.5152712564 steps=  733 RMS= 0.99847E-03 Markov E=    -403.7784945     t=   406752.3
Qu     102769 E=     -403.7785648030 steps=  523 RMS= 0.97075E-03 Markov E=    -403.7784945     t=   406754.1
Qu     102770 E=     -398.9359443768 steps=  615 RMS= 0.85288E-03 Markov E=    -403.7785648     t=   406756.5
Qu     102771 E=     -393.9432750728 steps=  704 RMS= 0.87918E-03 Markov E=    -403.7785648     t=   406759.4
Qu     102772 E=     -400.0340976143 steps=  635 RMS= 0.75716E-03 Markov E=    -403.7785648     t=   406761.8
Qu     102773 E=     -403.7785188013 steps=  340 RMS= 0.79542E-03 Markov E=    -403.7785648     t=   406762.8
Qu     102774 E=     -394.9873687304 steps=  708 RMS= 0.96197E-03 Markov E=    -403.7785188     t=   406765.7
Qu     102775 E=     -394.5731710906 steps=  754 RMS= 0.95648E-03 Markov E=    -403.7785188     t=   406768.6
Qu     102776 E=     -393.8237314566 steps=  629 RMS= 0.91624E-03 Markov E=    -403.7785188     t=   406771.0
Qu     102777 E=     -400.2389578653 steps=  809 RMS= 0.52386E-03 Markov E=    -403.7785188     t=   406774.4
Qu     102778 E=     -404.8714196934 steps=  341 RMS= 0.86009E-03 Markov E=    -403.7785188     t=   406775.4
Qu     102779 E=     -399.2618579206 steps=  445 RMS= 0.94852E-03 Markov E=    -404.8714197     t=   406776.8
Qu     102780 E=     -399.1874420273 steps=  331 RMS= 0.95700E-03 Markov E=    -404.8714197     t=   406777.7
Qu     102781 E=     -393.9661117468 steps=  652 RMS= 0.93693E-03 Markov E=    -404.8714197     t=   406780.2
Qu     102782 E=     -396.4711678882 steps=  616 RMS= 0.96224E-03 Markov E=    -404.8714197     t=   406782.6
Qu     102783 E=     -399.9395975686 steps=  594 RMS= 0.73952E-03 Markov E=    -404.8714197     t=   406784.8
Qu     102784 E=     -393.2173437246 steps=  537 RMS= 0.89738E-03 Markov E=    -404.8714197     t=   406786.7
Qu     102785 E=     -396.4711899355 steps=  554 RMS= 0.80113E-03 Markov E=    -404.8714197     t=   406788.7
Qu     102786 E=     -399.2618729571 steps=  464 RMS= 0.88234E-03 Markov E=    -404.8714197     t=   406790.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102787  did not converge
Qu     102787 E=  1734946.3478610260 steps= 9669 RMS= 0.25896E-01 Markov E=    -404.8714197     t=   406845.6
Qu     102788 E=     -393.0056812614 steps=  655 RMS= 0.79198E-03 Markov E=    -404.8714197     t=   406848.1
Qu     102789 E=     -387.5878446508 steps=  779 RMS= 0.84848E-03 Markov E=    -404.8714197     t=   406851.3
Qu     102790 E=     -388.7220618973 steps=  780 RMS= 0.88255E-03 Markov E=    -404.8714197     t=   406854.4
Qu     102791 E=     -404.5458641097 steps=  770 RMS= 0.96336E-03 Markov E=    -404.8714197     t=   406857.6
Qu     102792 E=     -390.5481347111 steps=  771 RMS= 0.83833E-03 Markov E=    -404.5458641     t=   406860.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102793  did not converge
Qu     102793 E=     -396.4880764940 steps=  991 RMS= 0.13450     Markov E=    -404.5458641     t=   406865.1
Qu     102794 E=     -391.0101234268 steps=  441 RMS= 0.97686E-03 Markov E=    -404.5458641     t=   406866.5
WARNING - Quench  102795  did not converge
Qu     102795 E=  1071518.9968113610 steps=10000 RMS=  3.1176     Markov E=    -404.5458641     t=   406921.2
Qu     102796 E=     -396.5138826660 steps=  498 RMS= 0.60663E-03 Markov E=    -404.5458641     t=   406922.9
Qu     102797 E=   146724.6350107709 steps= 4217 RMS= 0.92863E-03 Markov E=    -404.5458641     t=   406945.6
Qu     102798 E=     -393.1125137885 steps=  549 RMS= 0.92193E-03 Markov E=    -404.5458641     t=   406947.6
Qu     102799 E=     -396.5070877912 steps=  679 RMS= 0.81822E-03 Markov E=    -404.5458641     t=   406950.2
Qu     102800 E=     -396.4711606426 steps=  981 RMS= 0.84163E-03 Markov E=    -404.5458641     t=   406954.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     102801 E=     -395.4917225754 steps=  668 RMS= 0.91480E-03 Markov E=    -404.5458641     t=   406957.2
Qu     102802 E=     -396.4712023077 steps= 1158 RMS= 0.77935E-03 Markov E=    -404.5458641     t=   406962.6
Qu     102803 E=     -396.4710735604 steps=  772 RMS= 0.94207E-03 Markov E=    -404.5458641     t=   406965.8
Qu     102804 E=     -396.4711257443 steps=  585 RMS= 0.92081E-03 Markov E=    -404.5458641     t=   406968.0
Qu     102805 E=     -398.0241814053 steps=  422 RMS= 0.99526E-03 Markov E=    -404.5458641     t=   406969.3
Qu     102806 E=     -396.4711394401 steps=  457 RMS= 0.94206E-03 Markov E=    -404.5458641     t=   406970.8
Qu     102807 E=     -404.5458881701 steps=  503 RMS= 0.86523E-03 Markov E=    -404.5458641     t=   406972.6
Qu     102808 E=     -396.4711667471 steps=  572 RMS= 0.87341E-03 Markov E=    -404.5458882     t=   406974.7
Qu     102809 E=     -404.5458624159 steps=  712 RMS= 0.91683E-03 Markov E=    -404.5458882     t=   406977.6
Qu     102810 E=     -404.5458869959 steps=  482 RMS= 0.95279E-03 Markov E=    -404.5458624     t=   406979.3
Qu     102811 E=     -400.0003619897 steps=  899 RMS= 0.69088E-03 Markov E=    -404.5458870     t=   406983.2
Qu     102812 E=     3331.7552073762 steps=  872 RMS= 0.95497E-03 Markov E=    -404.5458870     t=   406986.9
Qu     102813 E=     -402.8511022101 steps=  474 RMS= 0.80450E-03 Markov E=    -404.5458870     t=   406988.4
Qu     102814 E=     -403.1864827074 steps=  429 RMS= 0.95878E-03 Markov E=    -404.5458870     t=   406989.8
Qu     102815 E=     -393.0057223685 steps=  460 RMS= 0.90352E-03 Markov E=    -404.5458870     t=   406991.3
Qu     102816 E=     -405.0660269870 steps=  402 RMS= 0.82909E-03 Markov E=    -404.5458870     t=   406992.5
Qu     102817 E=     -400.5577829602 steps=  497 RMS= 0.77000E-03 Markov E=    -405.0660270     t=   406994.2
Qu     102818 E=     -404.5962593598 steps=  816 RMS= 0.96411E-03 Markov E=    -405.0660270     t=   406997.6
Qu     102819 E=     -393.9116461549 steps=  603 RMS= 0.86240E-03 Markov E=    -404.5962594     t=   406999.9
Qu     102820 E=     -402.9331875275 steps=  478 RMS= 0.99735E-03 Markov E=    -404.5962594     t=   407001.5
Qu     102821 E=     -405.0659862385 steps=  346 RMS= 0.85686E-03 Markov E=    -404.5962594     t=   407002.5
Qu     102822 E=     -399.0802460243 steps=  401 RMS= 0.89532E-03 Markov E=    -405.0659862     t=   407003.7
Qu     102823 E=     -397.5443684730 steps=  649 RMS= 0.86239E-03 Markov E=    -405.0659862     t=   407006.1
Qu     102824 E=     -397.5443880720 steps=  578 RMS= 0.93576E-03 Markov E=    -405.0659862     t=   407008.3
Qu     102825 E=     -397.5443627613 steps=  499 RMS= 0.92779E-03 Markov E=    -405.0659862     t=   407009.9
Qu     102826 E=     -392.2116749384 steps=  625 RMS= 0.99012E-03 Markov E=    -405.0659862     t=   407012.3
Qu     102827 E=     -405.0660234619 steps=  382 RMS= 0.97838E-03 Markov E=    -405.0659862     t=   407013.4
Qu     102828 E=     -396.8143861173 steps=  649 RMS= 0.89587E-03 Markov E=    -405.0660235     t=   407015.9
Qu     102829 E=     -400.1577659452 steps=  567 RMS= 0.89455E-03 Markov E=    -405.0660235     t=   407018.0
Qu     102830 E=     -399.7102506521 steps=  766 RMS= 0.74394E-03 Markov E=    -400.1577659     t=   407021.1
Qu     102831 E=     -399.6961513964 steps=  543 RMS= 0.76070E-03 Markov E=    -399.7102507     t=   407023.0
Qu     102832 E=     -397.5502444726 steps=  870 RMS= 0.89930E-03 Markov E=    -399.6961514     t=   407026.6
Qu     102833 E=     -396.8881001671 steps=  862 RMS= 0.87592E-03 Markov E=    -399.6961514     t=   407030.3
Qu     102834 E=     -394.5897805881 steps=  716 RMS= 0.94610E-03 Markov E=    -399.6961514     t=   407033.2
Qu     102835 E=     -399.6961196661 steps=  492 RMS= 0.94786E-03 Markov E=    -399.6961514     t=   407034.9
Qu     102836 E=     -391.2271623051 steps=  614 RMS= 0.97685E-03 Markov E=    -399.6961197     t=   407037.2
Qu     102837 E=     -400.6563666067 steps=  433 RMS= 0.91603E-03 Markov E=    -399.6961197     t=   407038.6
Qu     102838 E=     -398.1519268697 steps=  753 RMS= 0.94064E-03 Markov E=    -400.6563666     t=   407041.7
Qu     102839 E=     -405.5422682593 steps=  520 RMS= 0.99503E-03 Markov E=    -400.6563666     t=   407043.6
Qu     102840 E=     -405.5422538745 steps=  414 RMS= 0.84733E-03 Markov E=    -405.5422683     t=   407044.9
Qu     102841 E=     -404.3654441796 steps=  735 RMS= 0.55131E-03 Markov E=    -405.5422539     t=   407048.0
Qu     102842 E=     -389.7708632846 steps=  714 RMS= 0.96060E-03 Markov E=    -405.5422539     t=   407050.9
Qu     102843 E=     -405.5422710732 steps=  732 RMS= 0.89449E-03 Markov E=    -405.5422539     t=   407053.9
Qu     102844 E=     4642.0535873507 steps=  812 RMS= 0.93025E-03 Markov E=    -405.5422711     t=   407057.3
Qu     102845 E=     -405.5422708909 steps=  540 RMS= 0.85913E-03 Markov E=    -405.5422711     t=   407059.3
Qu     102846 E=     -403.5923550393 steps=  944 RMS= 0.90690E-03 Markov E=    -405.5422709     t=   407063.5
Qu     102847 E=     -404.3721938883 steps=  497 RMS= 0.91336E-03 Markov E=    -405.5422709     t=   407065.2
Qu     102848 E=     -398.1519572220 steps=  832 RMS= 0.76207E-03 Markov E=    -405.5422709     t=   407068.8
Qu     102849 E=     -405.5422431329 steps=  393 RMS= 0.89834E-03 Markov E=    -405.5422709     t=   407070.0
Qu     102850 E=     -398.4661057017 steps=  388 RMS= 0.74103E-03 Markov E=    -405.5422431     t=   407071.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench  102851  did not converge
Qu     102851 E=  1075100.3588137510 steps=10000 RMS= 0.55628     Markov E=    -405.5422431     t=   407128.0
Qu     102852 E=     -400.2216923948 steps=  379 RMS= 0.86671E-03 Markov E=    -405.5422431     t=   407129.1
Qu     102853 E=     -405.5422651525 steps=  464 RMS= 0.92741E-03 Markov E=    -405.5422431     t=   407130.6
Qu     102854 E=     -405.3299130803 steps=  516 RMS= 0.88685E-03 Markov E=    -405.5422652     t=   407132.4
Qu     102855 E=     -404.8170103389 steps=  654 RMS= 0.95193E-03 Markov E=    -405.5422652     t=   407134.9
Qu     102856 E=     -393.2524212030 steps=  972 RMS= 0.74992E-03 Markov E=    -404.8170103     t=   407139.1
Qu     102857 E=     -401.6482852729 steps=  765 RMS= 0.72891E-03 Markov E=    -404.8170103     t=   407142.2
Qu     102858 E=   146717.0175508520 steps= 5903 RMS= 0.88916E-03 Markov E=    -404.8170103     t=   407174.2
Qu     102859 E=     -398.8789491836 steps=  804 RMS= 0.69818E-03 Markov E=    -404.8170103     t=   407177.6
Qu     102860 E=     -404.8170007660 steps=  292 RMS= 0.97517E-03 Markov E=    -404.8170103     t=   407178.4
Qu     102861 E=     -405.4921837607 steps=  473 RMS= 0.96664E-03 Markov E=    -404.8170008     t=   407180.0
Qu     102862 E=     -405.4921886777 steps=  623 RMS= 0.92376E-03 Markov E=    -405.4921838     t=   407182.4
Qu     102863 E=     -389.3930028030 steps=  815 RMS= 0.66622E-03 Markov E=    -405.4921887     t=   407185.7
Qu     102864 E=     -405.4921945857 steps=  488 RMS= 0.94221E-03 Markov E=    -405.4921887     t=   407187.4
Qu     102865 E=     -405.6719267848 steps=  655 RMS= 0.98908E-03 Markov E=    -405.4921946     t=   407190.1
Qu     102866 E=     -404.5965562833 steps=  347 RMS= 0.83065E-03 Markov E=    -405.6719268     t=   407191.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102867  did not converge
Qu     102867 E=     -383.4229753018 steps=  991 RMS= 0.49461E-01 Markov E=    -405.6719268     t=   407195.6
Qu     102868 E=     -350.9041809756 steps=  716 RMS= 0.96732E-03 Markov E=    -405.6719268     t=   407198.5
Qu     102869 E=     -397.9305949516 steps=  919 RMS= 0.89602E-03 Markov E=    -405.6719268     t=   407202.5
Qu     102870 E=     -396.8908269512 steps=  874 RMS= 0.99302E-03 Markov E=    -405.6719268     t=   407206.2
Qu     102871 E=     -393.2865403901 steps=  894 RMS= 0.98186E-03 Markov E=    -405.6719268     t=   407210.1
Qu     102872 E=     -391.6253523544 steps=  768 RMS= 0.82192E-03 Markov E=    -405.6719268     t=   407213.3
Qu     102873 E=     -393.3154661341 steps=  700 RMS= 0.99469E-03 Markov E=    -405.6719268     t=   407216.1
Qu     102874 E=     -400.4793694417 steps=  634 RMS= 0.89470E-03 Markov E=    -405.6719268     t=   407218.6
Qu     102875 E=     -405.4921253999 steps=  500 RMS= 0.98276E-03 Markov E=    -405.6719268     t=   407220.3
Qu     102876 E=     -397.9781619402 steps=  881 RMS= 0.87111E-03 Markov E=    -405.4921254     t=   407224.1
Qu     102877 E=     -405.4921287326 steps=  351 RMS= 0.96852E-03 Markov E=    -405.4921254     t=   407225.1
Qu     102878 E=     -394.8718613115 steps=  673 RMS= 0.78151E-03 Markov E=    -405.4921287     t=   407227.8
Qu     102879 E=     -401.1010606909 steps=  839 RMS= 0.94846E-03 Markov E=    -405.4921287     t=   407231.4
Qu     102880 E=     -405.4921674219 steps=  600 RMS= 0.88568E-03 Markov E=    -405.4921287     t=   407233.7
Qu     102881 E=     -405.6719643253 steps=  422 RMS= 0.59842E-03 Markov E=    -405.4921674     t=   407235.0
Qu     102882 E=     -392.1713160611 steps=  632 RMS= 0.93156E-03 Markov E=    -405.6719643     t=   407237.3
Qu     102883 E=     -397.6853306181 steps=  667 RMS= 0.80818E-03 Markov E=    -405.6719643     t=   407239.9
Qu     102884 E=     -397.6853751155 steps=  466 RMS= 0.65553E-03 Markov E=    -397.6853306     t=   407241.4
Qu     102885 E=     -397.7180333241 steps=  794 RMS= 0.94125E-03 Markov E=    -397.6853751     t=   407244.7
Qu     102886 E=     -389.3543031000 steps=  676 RMS= 0.79833E-03 Markov E=    -397.7180333     t=   407247.3
Qu     102887 E=     -397.6853427894 steps=  628 RMS= 0.96817E-03 Markov E=    -397.7180333     t=   407249.6
Qu     102888 E=     -397.6853609555 steps=  562 RMS= 0.92706E-03 Markov E=    -397.6853428     t=   407251.6
Qu     102889 E=     -393.6117111247 steps=  695 RMS= 0.91133E-03 Markov E=    -397.6853610     t=   407254.3
WARNING - Quench  102890  did not converge
Qu     102890 E=  1456848.8811930910 steps=10000 RMS=  3.1839     Markov E=    -397.6853610     t=   407308.1
Qu     102891 E=     -405.4921766482 steps=  611 RMS= 0.97397E-03 Markov E=    -397.6853610     t=   407310.5
Qu     102892 E=     -391.3756090479 steps=  868 RMS= 0.59268E-03 Markov E=    -405.4921766     t=   407314.3
Qu     102893 E=     3318.0045620735 steps=  727 RMS= 0.87231E-03 Markov E=    -405.4921766     t=   407317.2
Qu     102894 E=     -405.4550033015 steps=  547 RMS= 0.95695E-03 Markov E=    -405.4921766     t=   407319.2
Qu     102895 E=     -394.8721629813 steps=  744 RMS= 0.75121E-03 Markov E=    -405.4550033     t=   407322.2
Qu     102896 E=     -399.9615017345 steps=  497 RMS= 0.83297E-03 Markov E=    -405.4550033     t=   407324.0
Qu     102897 E=     -400.5247881763 steps=  501 RMS= 0.99427E-03 Markov E=    -405.4550033     t=   407325.7
Qu     102898 E=     -397.6853626957 steps=  564 RMS= 0.99783E-03 Markov E=    -405.4550033     t=   407327.8
Qu     102899 E=     -397.6851937342 steps=  839 RMS= 0.89313E-03 Markov E=    -405.4550033     t=   407331.4
Qu     102900 E=     -405.4921850676 steps=  532 RMS= 0.94519E-03 Markov E=    -405.4550033     t=   407333.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     102901 E=     -405.3102322455 steps=  783 RMS= 0.90189E-03 Markov E=    -405.4921851     t=   407336.7
Qu     102902 E=     -399.1589638984 steps=  699 RMS= 0.98975E-03 Markov E=    -405.3102322     t=   407339.6
Qu     102903 E=     -401.5268829700 steps=  665 RMS= 0.98748E-03 Markov E=    -399.1589639     t=   407342.3
Qu     102904 E=     -402.2790732238 steps=  604 RMS= 0.83771E-03 Markov E=    -401.5268830     t=   407344.6
Qu     102905 E=     -396.0820037513 steps=  861 RMS= 0.78627E-03 Markov E=    -402.2790732     t=   407348.3
Qu     102906 E=     -403.1517143580 steps=  781 RMS= 0.77383E-03 Markov E=    -402.2790732     t=   407351.6
Qu     102907 E=     -399.3570434526 steps=  632 RMS= 0.79026E-03 Markov E=    -403.1517144     t=   407354.0
Qu     102908 E=     2964.9912458433 steps=  839 RMS= 0.96091E-03 Markov E=    -403.1517144     t=   407357.7
Qu     102909 E=     -403.1514287126 steps=  371 RMS= 0.95918E-03 Markov E=    -403.1517144     t=   407358.8
Qu     102910 E=     -403.1517077108 steps=  453 RMS= 0.90616E-03 Markov E=    -403.1514287     t=   407360.3
Qu     102911 E=     -403.1516796092 steps=  606 RMS= 0.84792E-03 Markov E=    -403.1517077     t=   407362.6
Qu     102912 E=     -384.3823338729 steps=  574 RMS= 0.87720E-03 Markov E=    -403.1516796     t=   407364.8
Qu     102913 E=     -399.7667584284 steps=  447 RMS= 0.87866E-03 Markov E=    -403.1516796     t=   407366.2
Qu     102914 E=     -399.2859418317 steps=  500 RMS= 0.85122E-03 Markov E=    -403.1516796     t=   407367.9
Qu     102915 E=     -396.2018764010 steps=  616 RMS= 0.94451E-03 Markov E=    -399.2859418     t=   407370.3
Qu     102916 E=     -399.6881607572 steps=  822 RMS= 0.53103E-03 Markov E=    -399.2859418     t=   407373.7
Qu     102917 E=     -392.1957916415 steps=  610 RMS= 0.84472E-03 Markov E=    -399.6881608     t=   407376.0
Qu     102918 E=     -399.7667869938 steps=  501 RMS= 0.86449E-03 Markov E=    -399.6881608     t=   407377.7
Qu     102919 E=     -399.7676726540 steps=  587 RMS= 0.98965E-03 Markov E=    -399.7667870     t=   407379.9
Qu     102920 E=     -399.7667843584 steps=  736 RMS= 0.82956E-03 Markov E=    -399.7676727     t=   407382.9
Qu     102921 E=     -399.7668196590 steps=  513 RMS= 0.87054E-03 Markov E=    -399.7667844     t=   407384.6
Qu     102922 E=     -399.2859698390 steps=  667 RMS= 0.88377E-03 Markov E=    -399.7668197     t=   407387.3
Qu     102923 E=     -397.4193784125 steps=  568 RMS= 0.88951E-03 Markov E=    -399.2859698     t=   407389.4
Qu     102924 E=     -390.1171028102 steps=  515 RMS= 0.91657E-03 Markov E=    -399.2859698     t=   407391.1
Qu     102925 E=     -399.7667725609 steps=  519 RMS= 0.98295E-03 Markov E=    -399.2859698     t=   407392.9
Qu     102926 E=     -399.7667304915 steps=  715 RMS= 0.99050E-03 Markov E=    -399.7667726     t=   407395.9
Qu     102927 E=     -403.1517074495 steps=  467 RMS= 0.99320E-03 Markov E=    -399.7667305     t=   407397.4
Qu     102928 E=     -399.3570364057 steps=  632 RMS= 0.97969E-03 Markov E=    -403.1517074     t=   407399.9
Qu     102929 E=     -399.7668321936 steps=  710 RMS= 0.76907E-03 Markov E=    -403.1517074     t=   407402.8
Qu     102930 E=     -399.7863552779 steps=  662 RMS= 0.92413E-03 Markov E=    -399.7668322     t=   407405.4
Qu     102931 E=     -389.8122571733 steps=  571 RMS= 0.94282E-03 Markov E=    -399.7863553     t=   407407.5
Qu     102932 E=     -394.5746624081 steps=  684 RMS= 0.98622E-03 Markov E=    -399.7863553     t=   407410.3
Qu     102933 E=     -399.5801234776 steps=  887 RMS= 0.70680E-03 Markov E=    -399.7863553     t=   407414.0
Qu     102934 E=     -403.1518264887 steps=  528 RMS= 0.97961E-03 Markov E=    -399.5801235     t=   407415.9
Qu     102935 E=     -390.2107045500 steps=  740 RMS= 0.74881E-03 Markov E=    -403.1518265     t=   407418.9
Qu     102936 E=     -389.9163935998 steps=  828 RMS= 0.95820E-03 Markov E=    -403.1518265     t=   407422.4
Qu     102937 E=     -396.8258365535 steps=  691 RMS= 0.98679E-03 Markov E=    -403.1518265     t=   407425.2
Qu     102938 E=     -402.0763214863 steps=  384 RMS= 0.80199E-03 Markov E=    -403.1518265     t=   407426.3
Qu     102939 E=     -399.7667937425 steps=  869 RMS= 0.94221E-03 Markov E=    -402.0763215     t=   407430.2
Qu     102940 E=     3321.0715828423 steps=  884 RMS= 0.89150E-03 Markov E=    -402.0763215     t=   407433.9
Qu     102941 E=     -399.7667859940 steps=  578 RMS= 0.98587E-03 Markov E=    -402.0763215     t=   407436.1
Qu     102942 E=     -402.0763607754 steps=  546 RMS= 0.93585E-03 Markov E=    -402.0763215     t=   407438.1
Qu     102943 E=     -403.1516984627 steps=  521 RMS= 0.95038E-03 Markov E=    -402.0763608     t=   407440.0
Qu     102944 E=   149971.2728552772 steps= 5079 RMS= 0.65608E-03 Markov E=    -403.1516985     t=   407467.5
Qu     102945 E=     -397.7938708429 steps=  619 RMS= 0.91472E-03 Markov E=    -403.1516985     t=   407469.8
Qu     102946 E=     -386.4555527857 steps=  676 RMS= 0.88364E-03 Markov E=    -403.1516985     t=   407472.4
Qu     102947 E=     -399.7862117257 steps=  698 RMS= 0.88448E-03 Markov E=    -403.1516985     t=   407475.1
Qu     102948 E=     -394.9313967237 steps=  692 RMS= 0.60405E-03 Markov E=    -403.1516985     t=   407477.8
Qu     102949 E=     -403.1516962203 steps=  586 RMS= 0.79009E-03 Markov E=    -403.1516985     t=   407480.1
Qu     102950 E=     -399.7668130073 steps=  488 RMS= 0.95878E-03 Markov E=    -403.1516962     t=   407481.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     102951 E=     -399.1732000871 steps=  560 RMS= 0.99706E-03 Markov E=    -403.1516962     t=   407483.7
Qu     102952 E=     -399.7674250826 steps=  684 RMS= 0.86816E-03 Markov E=    -403.1516962     t=   407486.4
Qu     102953 E=     -397.4192938463 steps=  491 RMS= 0.78245E-03 Markov E=    -403.1516962     t=   407488.1
Qu     102954 E=     -394.8574544195 steps=  831 RMS= 0.85696E-03 Markov E=    -403.1516962     t=   407491.5
Qu     102955 E=     -399.7826676821 steps=  538 RMS= 0.92823E-03 Markov E=    -403.1516962     t=   407493.4
Qu     102956 E=     -399.7943820491 steps=  695 RMS= 0.98655E-03 Markov E=    -403.1516962     t=   407496.1
Qu     102957 E=     -403.1516874968 steps=  490 RMS= 0.83455E-03 Markov E=    -403.1516962     t=   407497.8
Qu     102958 E=     -371.3686653670 steps=  819 RMS= 0.63381E-03 Markov E=    -403.1516875     t=   407501.1
Qu     102959 E=     -396.5822715491 steps=  618 RMS= 0.97681E-03 Markov E=    -403.1516875     t=   407503.5
Qu     102960 E=     -399.7668038290 steps=  607 RMS= 0.89879E-03 Markov E=    -403.1516875     t=   407505.8
Qu     102961 E=     -387.5163288097 steps=  490 RMS= 0.86330E-03 Markov E=    -403.1516875     t=   407507.4
Qu     102962 E=     -399.7668160096 steps=  509 RMS= 0.78385E-03 Markov E=    -403.1516875     t=   407509.2
Qu     102963 E=     -393.4254608049 steps=  831 RMS= 0.62050E-03 Markov E=    -403.1516875     t=   407512.7
Qu     102964 E=     -398.9496151202 steps=  503 RMS= 0.97234E-03 Markov E=    -403.1516875     t=   407514.4
Qu     102965 E=     -392.5304935105 steps=  512 RMS= 0.87378E-03 Markov E=    -403.1516875     t=   407516.2
Qu     102966 E=     -400.9764854119 steps=  517 RMS= 0.98106E-03 Markov E=    -403.1516875     t=   407517.9
Qu     102967 E=     -376.2249302053 steps=  740 RMS= 0.80876E-03 Markov E=    -403.1516875     t=   407521.0
Qu     102968 E=     -387.0170454289 steps=  767 RMS= 0.74170E-03 Markov E=    -403.1516875     t=   407524.1
Qu     102969 E=     -399.7668121018 steps=  638 RMS= 0.71873E-03 Markov E=    -403.1516875     t=   407526.5
Qu     102970 E=     -397.3644772280 steps=  690 RMS= 0.95051E-03 Markov E=    -403.1516875     t=   407529.3
Qu     102971 E=     -398.6877227002 steps=  812 RMS= 0.75049E-03 Markov E=    -403.1516875     t=   407532.6
Qu     102972 E=     -399.6825559945 steps=  759 RMS= 0.91466E-03 Markov E=    -403.1516875     t=   407535.7
Qu     102973 E=     -397.9692312725 steps=  497 RMS= 0.78589E-03 Markov E=    -403.1516875     t=   407537.4
Qu     102974 E=     -399.7668071930 steps=  565 RMS= 0.91580E-03 Markov E=    -403.1516875     t=   407539.5
Qu     102975 E=     -394.9552377371 steps=  661 RMS= 0.93684E-03 Markov E=    -403.1516875     t=   407542.1
Qu     102976 E=     -395.8336359382 steps=  647 RMS= 0.78800E-03 Markov E=    -403.1516875     t=   407544.6
Qu     102977 E=     -400.6606828449 steps=  850 RMS= 0.95020E-03 Markov E=    -403.1516875     t=   407548.2
Qu     102978 E=     -403.1516931626 steps=  471 RMS= 0.97174E-03 Markov E=    -403.1516875     t=   407549.8
Qu     102979 E=     -394.1908469110 steps=  574 RMS= 0.90475E-03 Markov E=    -403.1516932     t=   407551.9
Qu     102980 E=   151835.2450322482 steps= 4605 RMS= 0.88700E-03 Markov E=    -403.1516932     t=   407576.1
Qu     102981 E=     -397.2603919724 steps=  957 RMS= 0.97510E-03 Markov E=    -403.1516932     t=   407580.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  102982  did not converge
Qu     102982 E=   391029.6195717356 steps= 9168 RMS= 0.30724E-02 Markov E=    -403.1516932     t=   407631.8
Qu     102983 E=     -382.4341382913 steps=  732 RMS= 0.81635E-03 Markov E=    -403.1516932     t=   407634.7
Qu     102984 E=     -397.2810334671 steps=  783 RMS= 0.96551E-03 Markov E=    -403.1516932     t=   407637.9
Qu     102985 E=     -398.9125081837 steps=  500 RMS= 0.88282E-03 Markov E=    -397.2810335     t=   407639.7
Qu     102986 E=     -397.4368530508 steps=  795 RMS= 0.90532E-03 Markov E=    -398.9125082     t=   407642.9
Qu     102987 E=     -396.7075703511 steps=  845 RMS= 0.93087E-03 Markov E=    -397.4368531     t=   407646.4
Qu     102988 E=     -387.2896482573 steps=  779 RMS= 0.87099E-03 Markov E=    -396.7075704     t=   407649.6
Qu     102989 E=     -395.0959885442 steps= 1077 RMS= 0.97165E-03 Markov E=    -396.7075704     t=   407654.4
Qu     102990 E=     -400.4872647532 steps=  984 RMS= 0.92769E-03 Markov E=    -396.7075704     t=   407658.8
Qu     102991 E=     -397.3910961823 steps=  774 RMS= 0.88851E-03 Markov E=    -400.4872648     t=   407662.0
Qu     102992 E=     -385.0902640962 steps=  517 RMS= 0.87843E-03 Markov E=    -400.4872648     t=   407663.8
Qu     102993 E=     -394.3385392579 steps= 1174 RMS= 0.88542E-03 Markov E=    -400.4872648     t=   407669.0
Qu     102994 E=     -400.6771283351 steps=  521 RMS= 0.97124E-03 Markov E=    -400.4872648     t=   407670.9
Qu     102995 E=     -387.0048788655 steps=  585 RMS= 0.87788E-03 Markov E=    -400.6771283     t=   407673.0
Qu     102996 E=     -400.7735731365 steps=  467 RMS= 0.97411E-03 Markov E=    -400.6771283     t=   407674.6
WARNING - Quench  102997  did not converge
Qu     102997 E=  1771767.1434546760 steps=10000 RMS= 0.47057     Markov E=    -400.7735731     t=   407729.7
Qu     102998 E=     -388.7906090710 steps=  639 RMS= 0.81498E-03 Markov E=    -400.7735731     t=   407732.1
Qu     102999 E=     -390.1253657034 steps=  553 RMS= 0.97996E-03 Markov E=    -400.7735731     t=   407734.1
Qu     103000 E=     -397.3625041271 steps=  648 RMS= 0.99999E-03 Markov E=    -400.7735731     t=   407736.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     103001 E=     -400.7735127888 steps=  357 RMS= 0.93273E-03 Markov E=    -400.7735731     t=   407737.8
Qu     103002 E=     -400.7829650400 steps=  413 RMS= 0.97643E-03 Markov E=    -400.7735128     t=   407739.1
Qu     103003 E=     -392.1378033400 steps=  677 RMS= 0.94036E-03 Markov E=    -400.7829650     t=   407741.8
Qu     103004 E=     -390.1254678957 steps=  696 RMS= 0.68086E-03 Markov E=    -400.7829650     t=   407744.6
Qu     103005 E=     -402.1349215161 steps=  417 RMS= 0.69811E-03 Markov E=    -400.7829650     t=   407745.9
Qu     103006 E=     -385.5845070272 steps=  764 RMS= 0.75007E-03 Markov E=    -402.1349215     t=   407749.1
Qu     103007 E=     -402.1349152301 steps=  495 RMS= 0.91786E-03 Markov E=    -402.1349215     t=   407750.8
Qu     103008 E=   149683.6294204957 steps= 4927 RMS= 0.75535E-03 Markov E=    -402.1349152     t=   407777.7
Qu     103009 E=     -390.0235386253 steps=  688 RMS= 0.87372E-03 Markov E=    -402.1349152     t=   407780.5
Qu     103010 E=     -402.1349047615 steps=  451 RMS= 0.99300E-03 Markov E=    -402.1349152     t=   407782.0
Qu     103011 E=     -395.9726012556 steps=  659 RMS= 0.88461E-03 Markov E=    -402.1349048     t=   407784.6
Qu     103012 E=     -402.1349359739 steps= 1016 RMS= 0.77925E-03 Markov E=    -402.1349048     t=   407789.1
Qu     103013 E=     -396.8695308388 steps=  529 RMS= 0.92960E-03 Markov E=    -402.1349360     t=   407791.0
Qu     103014 E=     2980.4562363095 steps=  879 RMS= 0.83354E-03 Markov E=    -402.1349360     t=   407794.8
Qu     103015 E=     -391.2785153024 steps= 1028 RMS= 0.83324E-03 Markov E=    -402.1349360     t=   407799.4
Qu     103016 E=     -393.2646203941 steps=  545 RMS= 0.98549E-03 Markov E=    -402.1349360     t=   407801.4
Qu     103017 E=     -402.1351155835 steps=  651 RMS= 0.95240E-03 Markov E=    -402.1349360     t=   407804.0
Qu     103018 E=     -389.8044512746 steps=  654 RMS= 0.79724E-03 Markov E=    -402.1351156     t=   407806.5
Qu     103019 E=     -394.3756215465 steps=  679 RMS= 0.86813E-03 Markov E=    -402.1351156     t=   407809.1
Qu     103020 E=     -395.9436465554 steps=  340 RMS= 0.99553E-03 Markov E=    -402.1351156     t=   407810.1
Qu     103021 E=     -402.1349382793 steps=  428 RMS= 0.95813E-03 Markov E=    -402.1351156     t=   407811.5
Qu     103022 E=     -398.0961417829 steps=  416 RMS= 0.91158E-03 Markov E=    -402.1349383     t=   407812.8
Qu     103023 E=     -402.1379944347 steps=  644 RMS= 0.89835E-03 Markov E=    -402.1349383     t=   407815.3
Qu     103024 E=     -401.9307203972 steps=  764 RMS= 0.89742E-03 Markov E=    -402.1379944     t=   407818.4
Qu     103025 E=     -394.3756931064 steps=  464 RMS= 0.94483E-03 Markov E=    -401.9307204     t=   407819.9
Qu     103026 E=     -396.9241874843 steps=  368 RMS= 0.96779E-03 Markov E=    -401.9307204     t=   407821.0
Qu     103027 E=     -402.1359403300 steps=  745 RMS= 0.87370E-03 Markov E=    -401.9307204     t=   407824.1
Qu     103028 E=     -402.1349140975 steps=  387 RMS= 0.92804E-03 Markov E=    -402.1359403     t=   407825.3
Qu     103029 E=     -389.6315270349 steps=  492 RMS= 0.97142E-03 Markov E=    -402.1349141     t=   407827.0
Qu     103030 E=     -402.1349161461 steps=  387 RMS= 0.96103E-03 Markov E=    -402.1349141     t=   407828.2
Qu     103031 E=     -402.1349079368 steps=  734 RMS= 0.92488E-03 Markov E=    -402.1349161     t=   407831.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103032  did not converge
Qu     103032 E=     -395.9852453127 steps=  991 RMS= 0.42661E-02 Markov E=    -402.1349079     t=   407835.6
Qu     103033 E=     -393.0441558479 steps=  891 RMS= 0.47436E-03 Markov E=    -402.1349079     t=   407839.5
Qu     103034 E=     -402.1349140532 steps=  396 RMS= 0.95591E-03 Markov E=    -402.1349079     t=   407840.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103035  did not converge
Qu     103035 E=   419757.5319958522 steps= 9842 RMS= 0.59789E-02 Markov E=    -402.1349141     t=   407895.9
WARNING - Quench  103036  did not converge
Qu     103036 E=   971037.2181021952 steps=10000 RMS= 0.87453     Markov E=    -402.1349141     t=   407952.0
Qu     103037 E=     -396.4447023719 steps=  662 RMS= 0.74585E-03 Markov E=    -402.1349141     t=   407954.6
Qu     103038 E=     -391.0982885864 steps=  823 RMS= 0.91003E-03 Markov E=    -402.1349141     t=   407958.1
Qu     103039 E=     -390.5274200310 steps=  546 RMS= 0.93212E-03 Markov E=    -402.1349141     t=   407960.0
Qu     103040 E=     -402.1637959702 steps=  763 RMS= 0.95395E-03 Markov E=    -402.1349141     t=   407963.1
Qu     103041 E=     -396.7942672839 steps=  406 RMS= 0.95982E-03 Markov E=    -402.1637960     t=   407964.4
Qu     103042 E=     -392.3381698077 steps=  684 RMS= 0.95600E-03 Markov E=    -402.1637960     t=   407967.0
Qu     103043 E=     -402.1349071148 steps=  352 RMS= 0.99737E-03 Markov E=    -402.1637960     t=   407968.0
Qu     103044 E=     -372.9650526251 steps=  531 RMS= 0.75794E-03 Markov E=    -402.1349071     t=   407969.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103045  did not converge
Qu     103045 E=   562155.6617858830 steps= 8146 RMS= 0.10300E-01 Markov E=    -402.1349071     t=   408015.4
Qu     103046 E=     -395.9797747473 steps=  554 RMS= 0.84790E-03 Markov E=    -402.1349071     t=   408017.4
Qu     103047 E=     -380.9892047067 steps=  394 RMS= 0.87911E-03 Markov E=    -402.1349071     t=   408018.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103048  did not converge
Qu     103048 E=   970194.0306983445 steps= 9972 RMS= 0.18591E-01 Markov E=    -402.1349071     t=   408075.3
Qu     103049 E=     -382.2510781912 steps=  805 RMS= 0.77030E-03 Markov E=    -402.1349071     t=   408078.6
Qu     103050 E=     -395.9726055864 steps=  493 RMS= 0.73937E-03 Markov E=    -402.1349071     t=   408080.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     103051 E=     -400.1208944657 steps=  703 RMS= 0.99549E-03 Markov E=    -402.1349071     t=   408083.1
Qu     103052 E=     -400.0898203622 steps=  440 RMS= 0.86365E-03 Markov E=    -402.1349071     t=   408084.5
Qu     103053 E=     -387.5864499744 steps=  754 RMS= 0.94744E-03 Markov E=    -402.1349071     t=   408087.7
Qu     103054 E=     -391.7132463952 steps=  782 RMS= 0.83116E-03 Markov E=    -402.1349071     t=   408091.0
Qu     103055 E=     -399.8471624683 steps=  816 RMS= 0.97244E-03 Markov E=    -402.1349071     t=   408094.4
Qu     103056 E=     -394.3392962512 steps=  403 RMS= 0.81802E-03 Markov E=    -402.1349071     t=   408095.6
Qu     103057 E=     -396.5955218378 steps=  381 RMS= 0.99018E-03 Markov E=    -402.1349071     t=   408096.8
Qu     103058 E=     -402.1349075284 steps=  358 RMS= 0.95783E-03 Markov E=    -402.1349071     t=   408097.8
Qu     103059 E=     -395.4791520661 steps=  534 RMS= 0.81756E-03 Markov E=    -402.1349075     t=   408099.7
Qu     103060 E=     -402.1349199649 steps=  642 RMS= 0.66399E-03 Markov E=    -402.1349075     t=   408102.3
Qu     103061 E=     -402.1348900839 steps=  341 RMS= 0.73856E-03 Markov E=    -402.1349200     t=   408103.2
Qu     103062 E=     -402.2156196644 steps=  780 RMS= 0.87170E-03 Markov E=    -402.1348901     t=   408106.5
Qu     103063 E=     -402.1348976286 steps=  365 RMS= 0.94499E-03 Markov E=    -402.2156197     t=   408107.6
Qu     103064 E=     -394.9093627730 steps=  804 RMS= 0.78353E-03 Markov E=    -402.1348976     t=   408110.9
Qu     103065 E=     -396.9961998214 steps=  485 RMS= 0.99441E-03 Markov E=    -402.1348976     t=   408112.5
Qu     103066 E=     -402.1348802716 steps=  370 RMS= 0.89773E-03 Markov E=    -402.1348976     t=   408113.6
Qu     103067 E=     -396.1006143978 steps=  817 RMS= 0.92810E-03 Markov E=    -402.1348803     t=   408117.1
Qu     103068 E=     -388.9859471990 steps=  867 RMS= 0.76270E-03 Markov E=    -402.1348803     t=   408120.8
Qu     103069 E=     -402.1349097379 steps=  419 RMS= 0.95417E-03 Markov E=    -402.1348803     t=   408122.1
Qu     103070 E=     -388.2656891348 steps=  664 RMS= 0.95189E-03 Markov E=    -402.1349097     t=   408124.7
Qu     103071 E=     -388.2074199558 steps=  920 RMS= 0.84194E-03 Markov E=    -402.1349097     t=   408128.7
Qu     103072 E=     -381.6731468740 steps=  865 RMS= 0.75369E-03 Markov E=    -402.1349097     t=   408132.5
Qu     103073 E=     -402.1349253896 steps=  493 RMS= 0.91221E-03 Markov E=    -402.1349097     t=   408134.2
WARNING - Quench  103074  did not converge
Qu     103074 E=  1044788.3968846400 steps=10000 RMS=  2.2798     Markov E=    -402.1349254     t=   408187.4
Qu     103075 E=     -390.8742829813 steps= 1062 RMS= 0.99782E-03 Markov E=    -402.1349254     t=   408192.2
Qu     103076 E=     -395.9725662331 steps=  463 RMS= 0.88558E-03 Markov E=    -402.1349254     t=   408193.7
Qu     103077 E=     -402.1349074834 steps=  861 RMS= 0.97183E-03 Markov E=    -402.1349254     t=   408197.5
Qu     103078 E=     -381.3884680509 steps=  840 RMS= 0.83572E-03 Markov E=    -402.1349075     t=   408200.4
Qu     103079 E=     -394.1702356020 steps=  928 RMS= 0.68472E-03 Markov E=    -402.1349075     t=   408204.6
Qu     103080 E=     -392.4945835941 steps=  502 RMS= 0.71136E-03 Markov E=    -402.1349075     t=   408206.3
Qu     103081 E=     -383.2080158800 steps=  528 RMS= 0.96117E-03 Markov E=    -402.1349075     t=   408208.2
Qu     103082 E=     -399.0786571690 steps=  409 RMS= 0.94216E-03 Markov E=    -402.1349075     t=   408209.5
Qu     103083 E=     -399.8876156030 steps=  628 RMS= 0.78886E-03 Markov E=    -399.0786572     t=   408212.0
Qu     103084 E=     3367.9873385163 steps=  686 RMS= 0.90868E-03 Markov E=    -399.8876156     t=   408214.8
Qu     103085 E=     -392.9943117670 steps=  565 RMS= 0.89824E-03 Markov E=    -399.8876156     t=   408216.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103086  did not converge
Qu     103086 E=   969427.7367382401 steps= 9455 RMS= 0.13582E-01 Markov E=    -399.8876156     t=   408264.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103087  did not converge
Qu     103087 E=   912937.0324288829 steps= 7930 RMS= 0.11331E-01 Markov E=    -399.8876156     t=   408300.5
Qu     103088 E=     -399.9461413923 steps=  901 RMS= 0.92004E-03 Markov E=    -399.8876156     t=   408304.4
Qu     103089 E=     -399.8876738455 steps=  473 RMS= 0.94007E-03 Markov E=    -399.9461414     t=   408306.1
Qu     103090 E=     -389.0836998392 steps=  716 RMS= 0.99835E-03 Markov E=    -399.8876738     t=   408309.0
Qu     103091 E=     -396.4811739258 steps=  402 RMS= 0.67011E-03 Markov E=    -399.8876738     t=   408310.2
Qu     103092 E=     -393.9939763023 steps=  759 RMS= 0.95129E-03 Markov E=    -399.8876738     t=   408313.4
Qu     103093 E=     -399.9214096592 steps=  598 RMS= 0.85622E-03 Markov E=    -399.8876738     t=   408315.8
Qu     103094 E=     -399.7167992779 steps=  668 RMS= 0.98304E-03 Markov E=    -399.9214097     t=   408318.4
Qu     103095 E=     -399.4744285319 steps=  590 RMS= 0.93169E-03 Markov E=    -399.7167993     t=   408320.6
Qu     103096 E=     2100.2898521500 steps=  930 RMS= 0.72394E-03 Markov E=    -399.4744285     t=   408324.5
Qu     103097 E=     -393.1525136275 steps=  738 RMS= 0.75798E-03 Markov E=    -399.4744285     t=   408327.5
WARNING - Quench  103098  did not converge
Qu     103098 E=  1757292.9586321830 steps=10000 RMS= 0.37941     Markov E=    -399.4744285     t=   408371.6
Qu     103099 E=     -389.3905433462 steps=  443 RMS= 0.99338E-03 Markov E=    -399.4744285     t=   408372.9
Qu     103100 E=     -390.5657098629 steps=  694 RMS= 0.78088E-03 Markov E=    -399.4744285     t=   408375.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     103101 E=     -376.5956465174 steps=  605 RMS= 0.92532E-03 Markov E=    -399.4744285     t=   408377.0
Qu     103102 E=     3314.6414129590 steps= 1240 RMS= 0.96451E-03 Markov E=    -399.4744285     t=   408381.5
Qu     103103 E=     -390.9981616004 steps=  483 RMS= 0.79720E-03 Markov E=    -399.4744285     t=   408383.1
Qu     103104 E=     -394.4408571098 steps=  678 RMS= 0.92746E-03 Markov E=    -399.4744285     t=   408385.8
Qu     103105 E=     -393.1912595257 steps=  682 RMS= 0.80984E-03 Markov E=    -399.4744285     t=   408388.5
Qu     103106 E=     -390.2271079347 steps=  905 RMS= 0.77712E-03 Markov E=    -399.4744285     t=   408392.4
Qu     103107 E=     -399.4744138102 steps=  574 RMS= 0.96919E-03 Markov E=    -399.4744285     t=   408394.5
Qu     103108 E=     -397.7062892502 steps=  410 RMS= 0.92097E-03 Markov E=    -399.4744138     t=   408395.8
Qu     103109 E=     -382.9111305693 steps=  750 RMS= 0.84585E-03 Markov E=    -397.7062893     t=   408398.8
Qu     103110 E=     -398.0861317291 steps=  633 RMS= 0.81575E-03 Markov E=    -397.7062893     t=   408401.3
Qu     103111 E=     -390.4491466277 steps=  866 RMS= 0.83191E-03 Markov E=    -398.0861317     t=   408404.9
Qu     103112 E=     -398.3123532951 steps=  630 RMS= 0.85811E-03 Markov E=    -398.0861317     t=   408407.3
Qu     103113 E=     -379.6461595413 steps=  766 RMS= 0.87168E-03 Markov E=    -398.3123533     t=   408410.4
Qu     103114 E=     -397.1889571206 steps=  627 RMS= 0.91835E-03 Markov E=    -398.3123533     t=   408412.8
Qu     103115 E=     2076.8191650186 steps=  816 RMS= 0.90702E-03 Markov E=    -398.3123533     t=   408416.2
Qu     103116 E=     -386.5828410445 steps=  837 RMS= 0.96278E-03 Markov E=    -398.3123533     t=   408419.8
Qu     103117 E=     -400.3390361496 steps=  364 RMS= 0.99327E-03 Markov E=    -398.3123533     t=   408420.9
Qu     103118 E=     -381.6432713526 steps=  924 RMS= 0.97287E-03 Markov E=    -400.3390361     t=   408424.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103119  did not converge
Qu     103119 E=  2404321.8341199150 steps= 5342 RMS= 0.70110E-01 Markov E=    -400.3390361     t=   408454.5
Qu     103120 E=     -399.4286186176 steps= 1100 RMS= 0.85019E-03 Markov E=    -400.3390361     t=   408459.4
Qu     103121 E=     -389.8252679302 steps=  521 RMS= 0.97600E-03 Markov E=    -400.3390361     t=   408461.2
Qu     103122 E=     -396.3555194079 steps=  422 RMS= 0.85334E-03 Markov E=    -400.3390361     t=   408462.5
Qu     103123 E=     -391.1335336814 steps=  508 RMS= 0.98884E-03 Markov E=    -400.3390361     t=   408464.3
WARNING - Quench  103124  did not converge
Qu     103124 E=   993030.9443228764 steps=10000 RMS=  15.458     Markov E=    -400.3390361     t=   408508.3
Qu     103125 E=     -399.4286045573 steps=  420 RMS= 0.83373E-03 Markov E=    -400.3390361     t=   408509.4
Qu     103126 E=     -390.7829121485 steps= 1079 RMS= 0.90133E-03 Markov E=    -399.4286046     t=   408513.3
Qu     103127 E=     -400.3390694111 steps=  659 RMS= 0.96391E-03 Markov E=    -399.4286046     t=   408515.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103128  did not converge
Qu     103128 E=     -396.0454030914 steps=  987 RMS= 0.11752     Markov E=    -400.3390694     t=   408520.3
Qu     103129 E=     -399.3446677528 steps=  876 RMS= 0.92712E-03 Markov E=    -400.3390694     t=   408524.0
Qu     103130 E=     -387.8601603434 steps=  683 RMS= 0.66500E-03 Markov E=    -399.3446678     t=   408526.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103131  did not converge
Qu     103131 E=  4595362.1993735400 steps= 7865 RMS= 0.18969     Markov E=    -399.3446678     t=   408567.8
Qu     103132 E=     -400.3504317243 steps=  513 RMS= 0.99720E-03 Markov E=    -399.3446678     t=   408569.4
Qu     103133 E=     -400.3772514522 steps=  549 RMS= 0.81379E-03 Markov E=    -400.3504317     t=   408571.0
Qu     103134 E=     -399.9380291695 steps=  740 RMS= 0.90018E-03 Markov E=    -400.3772515     t=   408573.5
Qu     103135 E=     -396.1465930562 steps=  920 RMS= 0.97196E-03 Markov E=    -400.3772515     t=   408576.8
Qu     103136 E=     -394.1431945522 steps=  719 RMS= 0.59682E-03 Markov E=    -400.3772515     t=   408579.3
Qu     103137 E=     -383.5136082332 steps= 1140 RMS= 0.89278E-03 Markov E=    -400.3772515     t=   408583.4
Qu     103138 E=     -386.9569113380 steps=  806 RMS= 0.79095E-03 Markov E=    -400.3772515     t=   408586.0
Qu     103139 E=     -400.1299677289 steps=  518 RMS= 0.95268E-03 Markov E=    -400.3772515     t=   408587.6
Qu     103140 E=     -397.9148691126 steps=  829 RMS= 0.88337E-03 Markov E=    -400.1299677     t=   408590.5
Qu     103141 E=     -388.9238632977 steps=  681 RMS= 0.99037E-03 Markov E=    -400.1299677     t=   408592.8
Qu     103142 E=     -393.2337291085 steps=  936 RMS= 0.64709E-03 Markov E=    -400.1299677     t=   408596.0
WARNING - Quench  103143  did not converge
Qu     103143 E=  1435770.0240366810 steps=10000 RMS= 0.68917     Markov E=    -400.1299677     t=   408638.4
WARNING - Quench  103144  did not converge
Qu     103144 E=  1075102.2192622680 steps=10000 RMS= 0.50251     Markov E=    -400.1299677     t=   408682.0
WARNING - Quench  103145  did not converge
Qu     103145 E=  3823736.1817106190 steps=10000 RMS=  7.0373     Markov E=    -400.1299677     t=   408726.1
Qu     103146 E=     -389.7901468798 steps= 1191 RMS= 0.91418E-03 Markov E=    -400.1299677     t=   408730.5
Qu     103147 E=     -400.1299606790 steps=  473 RMS= 0.97533E-03 Markov E=    -400.1299677     t=   408731.9
Qu     103148 E=     -400.1299155588 steps=  387 RMS= 0.97883E-03 Markov E=    -400.1299607     t=   408732.9
Qu     103149 E=     -391.9502437447 steps=  768 RMS= 0.99538E-03 Markov E=    -400.1299156     t=   408735.5
Qu     103150 E=     -378.5670422261 steps= 1274 RMS= 0.74594E-03 Markov E=    -400.1299156     t=   408740.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     103151 E=     -393.7536520714 steps=  594 RMS= 0.85526E-03 Markov E=    -400.1299156     t=   408742.1
Qu     103152 E=     -400.1395255151 steps=  775 RMS= 0.96028E-03 Markov E=    -400.1299156     t=   408744.7
Qu     103153 E=     -400.2511617334 steps=  900 RMS= 0.96548E-03 Markov E=    -400.1395255     t=   408747.9
Qu     103154 E=     -394.7647400332 steps=  755 RMS= 0.68219E-03 Markov E=    -400.2511617     t=   408750.4
Qu     103155 E=     -390.0529996077 steps=  702 RMS= 0.99067E-03 Markov E=    -400.2511617     t=   408752.7
Qu     103156 E=     -392.1553676958 steps= 1156 RMS= 0.79544E-03 Markov E=    -400.2511617     t=   408757.0
Qu     103157 E=     -394.7595040960 steps=  658 RMS= 0.99834E-03 Markov E=    -400.2511617     t=   408759.1
Qu     103158 E=     -389.5480956576 steps=  576 RMS= 0.90600E-03 Markov E=    -400.2511617     t=   408760.8
Qu     103159 E=     -394.4345927494 steps=  938 RMS= 0.92892E-03 Markov E=    -400.2511617     t=   408764.1
Qu     103160 E=     -389.5481068226 steps= 1141 RMS= 0.99895E-03 Markov E=    -400.2511617     t=   408768.2
Qu     103161 E=     -400.1300616977 steps=  464 RMS= 0.96864E-03 Markov E=    -400.2511617     t=   408769.5
Qu     103162 E=     -400.3503893890 steps=  737 RMS= 0.93553E-03 Markov E=    -400.1300617     t=   408772.0
Qu     103163 E=     -396.3833752585 steps=  848 RMS= 0.88314E-03 Markov E=    -400.3503894     t=   408775.1
Qu     103164 E=     -399.4286184938 steps=  579 RMS= 0.81235E-03 Markov E=    -400.3503894     t=   408776.9
Qu     103165 E=     -393.0189253439 steps=  623 RMS= 0.90095E-03 Markov E=    -399.4286185     t=   408778.9
Qu     103166 E=     -390.5911888636 steps=  762 RMS= 0.70544E-03 Markov E=    -399.4286185     t=   408781.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103167  did not converge
Qu     103167 E=     -398.5924433937 steps=  994 RMS= 0.40822E-02 Markov E=    -399.4286185     t=   408785.1
Qu     103168 E=     -398.5564096316 steps=  702 RMS= 0.97421E-03 Markov E=    -398.5924434     t=   408788.0
Qu     103169 E=     -393.6060547124 steps=  774 RMS= 0.75839E-03 Markov E=    -398.5924434     t=   408791.1
Qu     103170 E=     -400.3201657594 steps=  496 RMS= 0.94611E-03 Markov E=    -398.5924434     t=   408792.8
Qu     103171 E=     -400.3199188301 steps=  665 RMS= 0.96516E-03 Markov E=    -400.3201658     t=   408795.5
Qu     103172 E=     -396.0987991183 steps=  748 RMS= 0.84754E-03 Markov E=    -400.3199188     t=   408798.5
Qu     103173 E=     -400.3201590668 steps=  434 RMS= 0.90015E-03 Markov E=    -400.3199188     t=   408799.8
Qu     103174 E=     -388.2741953440 steps=  634 RMS= 0.99246E-03 Markov E=    -400.3201591     t=   408802.2
Qu     103175 E=     -396.0980575851 steps=  589 RMS= 0.97867E-03 Markov E=    -400.3201591     t=   408804.4
WARNING - Quench  103176  did not converge
Qu     103176 E=   942306.4247192038 steps=10000 RMS=  3.5221     Markov E=    -400.3201591     t=   408850.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103177  did not converge
Qu     103177 E=     -394.1259858400 steps=  986 RMS= 0.76994E-01 Markov E=    -400.3201591     t=   408854.0
Qu     103178 E=     -385.0460165987 steps=  827 RMS= 0.63738E-03 Markov E=    -400.3201591     t=   408856.8
Qu     103179 E=     -387.0875407174 steps=  692 RMS= 0.94238E-03 Markov E=    -400.3201591     t=   408859.0
Qu     103180 E=     -400.3201396406 steps=  401 RMS= 0.93844E-03 Markov E=    -400.3201591     t=   408860.1
Qu     103181 E=     -400.3201662261 steps=  483 RMS= 0.83965E-03 Markov E=    -400.3201396     t=   408861.5
Qu     103182 E=     -400.3201678791 steps=  480 RMS= 0.96793E-03 Markov E=    -400.3201662     t=   408862.9
WARNING - Quench  103183  did not converge
Qu     103183 E=  1455804.8313529680 steps=10000 RMS=  11.263     Markov E=    -400.3201679     t=   408905.6
Qu     103184 E=     -400.3201368458 steps=  658 RMS= 0.97633E-03 Markov E=    -400.3201679     t=   408907.8
Qu     103185 E=     -400.3201427618 steps=  626 RMS= 0.95626E-03 Markov E=    -400.3201368     t=   408909.8
Qu     103186 E=     -400.3201349701 steps=  385 RMS= 0.99567E-03 Markov E=    -400.3201428     t=   408910.8
Qu     103187 E=     -390.0480040497 steps=  543 RMS= 0.90798E-03 Markov E=    -400.3201350     t=   408912.5
Qu     103188 E=     -399.2405571310 steps=  848 RMS= 0.75470E-03 Markov E=    -400.3201350     t=   408915.5
Qu     103189 E=     -395.8227518621 steps=  485 RMS= 0.96463E-03 Markov E=    -399.2405571     t=   408916.9
Qu     103190 E=     -401.8834150778 steps=  723 RMS= 0.82808E-03 Markov E=    -399.2405571     t=   408919.4
Qu     103191 E=     -401.8839947452 steps=  628 RMS= 0.97375E-03 Markov E=    -401.8834151     t=   408921.8
Qu     103192 E=     -395.3723430529 steps=  641 RMS= 0.80830E-03 Markov E=    -401.8839947     t=   408924.3
WARNING - Quench  103193  did not converge
Qu     103193 E=  1927419.1274722200 steps=10000 RMS=  2.1040     Markov E=    -401.8839947     t=   408976.2
Qu     103194 E=     -385.2382564611 steps=  778 RMS= 0.85634E-03 Markov E=    -401.8839947     t=   408978.8
Qu     103195 E=     -393.7149849269 steps=  778 RMS= 0.86935E-03 Markov E=    -401.8839947     t=   408981.5
Qu     103196 E=     -401.8833999506 steps=  644 RMS= 0.83978E-03 Markov E=    -401.8839947     t=   408983.7
Qu     103197 E=     -388.9891741731 steps=  792 RMS= 0.69078E-03 Markov E=    -401.8834000     t=   408986.4
Qu     103198 E=     -401.8833863917 steps=  509 RMS= 0.89169E-03 Markov E=    -401.8834000     t=   408987.9
Qu     103199 E=     -401.8836311584 steps=  459 RMS= 0.96659E-03 Markov E=    -401.8833864     t=   408989.3
Qu     103200 E=     -401.5665407891 steps=  664 RMS= 0.99173E-03 Markov E=    -401.8836312     t=   408991.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     103201 E=     -400.6938569902 steps=  577 RMS= 0.97273E-03 Markov E=    -401.5665408     t=   408993.4
Qu     103202 E=     -400.6938047567 steps=  647 RMS= 0.95213E-03 Markov E=    -400.6938570     t=   408995.6
Qu     103203 E=     -386.6864193769 steps=  968 RMS= 0.90661E-03 Markov E=    -400.6938048     t=   408998.9
Qu     103204 E=     -395.1705839675 steps=  454 RMS= 0.95858E-03 Markov E=    -400.6938048     t=   409000.2
Qu     103205 E=     -396.4205051339 steps=  619 RMS= 0.83488E-03 Markov E=    -400.6938048     t=   409002.3
Qu     103206 E=     -385.5769009939 steps=  586 RMS= 0.76708E-03 Markov E=    -400.6938048     t=   409004.1
Qu     103207 E=     -399.9256966784 steps=  534 RMS= 0.71159E-03 Markov E=    -400.6938048     t=   409005.8
Qu     103208 E=     -385.8879527226 steps=  869 RMS= 0.73280E-03 Markov E=    -399.9256967     t=   409008.7
Qu     103209 E=     -392.7528767226 steps=  734 RMS= 0.72629E-03 Markov E=    -399.9256967     t=   409011.7
Qu     103210 E=     -401.5667329358 steps=  503 RMS= 0.89369E-03 Markov E=    -399.9256967     t=   409013.5
Qu     103211 E=     -401.5667062981 steps=  455 RMS= 0.97861E-03 Markov E=    -401.5667329     t=   409015.0
Qu     103212 E=     -395.9324454817 steps=  500 RMS= 0.79734E-03 Markov E=    -401.5667063     t=   409016.7
WARNING - Quench  103213  did not converge
Qu     103213 E=   972642.3833666269 steps=10000 RMS= 0.76829E-01 Markov E=    -401.5667063     t=   409067.1
Qu     103214 E=     -397.4354160036 steps=  517 RMS= 0.99385E-03 Markov E=    -401.5667063     t=   409068.7
Qu     103215 E=     -400.6942715057 steps=  601 RMS= 0.91023E-03 Markov E=    -401.5667063     t=   409070.7
Qu     103216 E=     -386.6806905542 steps=  653 RMS= 0.90615E-03 Markov E=    -401.5667063     t=   409072.8
Qu     103217 E=     -392.6508376519 steps=  668 RMS= 0.62771E-03 Markov E=    -401.5667063     t=   409075.0
Qu     103218 E=     -385.1155202319 steps=  784 RMS= 0.75278E-03 Markov E=    -401.5667063     t=   409077.7
Qu     103219 E=     -391.4966875985 steps=  847 RMS= 0.97721E-03 Markov E=    -401.5667063     t=   409080.6
Qu     103220 E=     -393.4453041125 steps=  653 RMS= 0.87891E-03 Markov E=    -401.5667063     t=   409082.8
Qu     103221 E=     -398.2553899564 steps=  672 RMS= 0.93233E-03 Markov E=    -401.5667063     t=   409085.0
Qu     103222 E=     -391.3386854567 steps=  576 RMS= 0.99140E-03 Markov E=    -401.5667063     t=   409087.2
Qu     103223 E=     -392.9560775290 steps=  630 RMS= 0.99810E-03 Markov E=    -401.5667063     t=   409089.7
Qu     103224 E=     -401.5666984670 steps=  657 RMS= 0.95986E-03 Markov E=    -401.5667063     t=   409092.3
Qu     103225 E=     -393.1353540981 steps=  495 RMS= 0.81698E-03 Markov E=    -401.5666985     t=   409094.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103226  did not converge
Qu     103226 E=  1071508.0417664450 steps= 8036 RMS= 0.44906E-01 Markov E=    -401.5666985     t=   409130.7
Qu     103227 E=     -395.8030739417 steps=  436 RMS= 0.79944E-03 Markov E=    -401.5666985     t=   409132.0
Qu     103228 E=     -392.0132398830 steps=  959 RMS= 0.86084E-03 Markov E=    -401.5666985     t=   409135.4
Qu     103229 E=     -383.0362728808 steps=  899 RMS= 0.61154E-03 Markov E=    -401.5666985     t=   409138.4
Qu     103230 E=     -401.5667286218 steps=  658 RMS= 0.84394E-03 Markov E=    -401.5666985     t=   409140.6
Qu     103231 E=     -395.8031310045 steps=  356 RMS= 0.96493E-03 Markov E=    -401.5667286     t=   409141.5
Qu     103232 E=     -393.4453180374 steps=  756 RMS= 0.93009E-03 Markov E=    -401.5667286     t=   409144.0
Qu     103233 E=     -395.1293026738 steps=  444 RMS= 0.90198E-03 Markov E=    -401.5667286     t=   409145.5
Qu     103234 E=     -385.8603096454 steps=  791 RMS= 0.79208E-03 Markov E=    -401.5667286     t=   409148.7
Qu     103235 E=     -376.5059614796 steps=  757 RMS= 0.86466E-03 Markov E=    -401.5667286     t=   409151.8
Qu     103236 E=     -401.3075703768 steps=  529 RMS= 0.84478E-03 Markov E=    -401.5667286     t=   409153.7
Qu     103237 E=     -388.5215598875 steps=  369 RMS= 0.98616E-03 Markov E=    -401.3075704     t=   409154.8
Qu     103238 E=     -385.7390323144 steps= 1282 RMS= 0.72115E-03 Markov E=    -401.3075704     t=   409160.7
Qu     103239 E=     -384.9534640078 steps=  415 RMS= 0.87902E-03 Markov E=    -401.3075704     t=   409162.0
Qu     103240 E=     -396.5392511962 steps=  591 RMS= 0.97862E-03 Markov E=    -401.3075704     t=   409164.2
Qu     103241 E=     -393.9637986509 steps=  846 RMS= 0.91572E-03 Markov E=    -401.3075704     t=   409167.8
Qu     103242 E=     -401.3075376952 steps=  376 RMS= 0.98274E-03 Markov E=    -401.3075704     t=   409169.0
WARNING - Quench  103243  did not converge
Qu     103243 E=  5194524.9924522210 steps=10000 RMS=  14.565     Markov E=    -401.3075377     t=   409216.6
Qu     103244 E=     -391.6589808073 steps=  677 RMS= 0.95195E-03 Markov E=    -401.3075377     t=   409218.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103245  did not converge
Qu     103245 E=   418350.7461987538 steps= 6498 RMS= 0.12468E-02 Markov E=    -401.3075377     t=   409247.9
Qu     103246 E=     -392.0334279200 steps=  692 RMS= 0.79177E-03 Markov E=    -401.3075377     t=   409250.7
Qu     103247 E=     -401.5829173930 steps=  666 RMS= 0.99479E-03 Markov E=    -401.3075377     t=   409253.3
Qu     103248 E=     -394.0352950927 steps=  513 RMS= 0.98007E-03 Markov E=    -401.5829174     t=   409255.1
Qu     103249 E=     -388.8352696405 steps=  729 RMS= 0.99246E-03 Markov E=    -401.5829174     t=   409258.1
Qu     103250 E=     -385.6681108248 steps=  447 RMS= 0.94491E-03 Markov E=    -401.5829174     t=   409259.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     103251 E=     -401.5667243650 steps=  438 RMS= 0.62586E-03 Markov E=    -401.5829174     t=   409261.0
Qu     103252 E=     -394.7690601647 steps=  469 RMS= 0.79654E-03 Markov E=    -401.5667244     t=   409262.5
Qu     103253 E=     -395.5982164894 steps=  398 RMS= 0.80231E-03 Markov E=    -401.5667244     t=   409263.7
Qu     103254 E=     -381.8763198866 steps= 1095 RMS= 0.80953E-03 Markov E=    -401.5667244     t=   409268.6
Qu     103255 E=     -380.5322750126 steps=  728 RMS= 0.82880E-03 Markov E=    -401.5667244     t=   409271.6
Qu     103256 E=     -385.0105258359 steps=  677 RMS= 0.99627E-03 Markov E=    -401.5667244     t=   409274.3
Qu     103257 E=     -398.0141215104 steps=  701 RMS= 0.75953E-03 Markov E=    -401.5667244     t=   409277.1
Qu     103258 E=     -395.2049051217 steps=  632 RMS= 0.72139E-03 Markov E=    -401.5667244     t=   409279.3
Qu     103259 E=     -393.8513906880 steps=  593 RMS= 0.58194E-03 Markov E=    -401.5667244     t=   409281.6
Qu     103260 E=     -395.8031723261 steps=  642 RMS= 0.71263E-03 Markov E=    -401.5667244     t=   409284.2
Qu     103261 E=     -402.1686605951 steps=  605 RMS= 0.93999E-03 Markov E=    -401.5667244     t=   409286.5
Qu     103262 E=     -402.1681336353 steps=  536 RMS= 0.91460E-03 Markov E=    -402.1686606     t=   409288.5
Qu     103263 E=     -402.5389430851 steps=  529 RMS= 0.72418E-03 Markov E=    -402.1681336     t=   409290.4
Qu     103264 E=     -402.5389301679 steps=  382 RMS= 0.92510E-03 Markov E=    -402.5389431     t=   409291.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103265  did not converge
Qu     103265 E= 14533431.2179733900 steps= 6433 RMS= 0.89270     Markov E=    -402.5389302     t=   409326.9
Qu     103266 E=     -385.7885222121 steps=  625 RMS= 0.92880E-03 Markov E=    -402.5389302     t=   409329.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     103267 E=     -402.3838400224 steps= 1276 RMS= 0.75986E-03 Markov E=    -402.5389302     t=   409333.2
Qu     103268 E=     -402.3838620222 steps=  428 RMS= 0.77936E-03 Markov E=    -402.3838400     t=   409334.4
Qu     103269 E=     -394.1284626245 steps= 1256 RMS= 0.96115E-03 Markov E=    -402.3838620     t=   409339.2
Qu     103270 E=     -382.4051153743 steps=  536 RMS= 0.97538E-03 Markov E=    -402.3838620     t=   409340.8
Qu     103271 E=     -389.3201227168 steps=  522 RMS= 0.83553E-03 Markov E=    -402.3838620     t=   409342.4
Qu     103272 E=     -391.6381651188 steps=  613 RMS= 0.91576E-03 Markov E=    -402.3838620     t=   409344.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103273  did not converge
Qu     103273 E=   970201.1606165485 steps= 8814 RMS= 0.18983E-01 Markov E=    -402.3838620     t=   409384.4
Qu     103274 E=     -386.6982885315 steps=  520 RMS= 0.72421E-03 Markov E=    -402.3838620     t=   409386.0
Qu     103275 E=     -402.3838360924 steps=  487 RMS= 0.99833E-03 Markov E=    -402.3838620     t=   409387.5
Qu     103276 E=     -402.5389269008 steps=  445 RMS= 0.91947E-03 Markov E=    -402.3838361     t=   409388.7
Qu     103277 E=     -398.3320117110 steps=  775 RMS= 0.93159E-03 Markov E=    -402.5389269     t=   409391.5
Qu     103278 E=     -396.9209165220 steps=  795 RMS= 0.65747E-03 Markov E=    -402.5389269     t=   409394.2
Qu     103279 E=     -377.9264659845 steps=  657 RMS= 0.99625E-03 Markov E=    -402.5389269     t=   409396.4
Qu     103280 E=     -399.6813123947 steps=  646 RMS= 0.92224E-03 Markov E=    -402.5389269     t=   409398.6
Qu     103281 E=     -399.6314861905 steps=  437 RMS= 0.97382E-03 Markov E=    -402.5389269     t=   409399.9
Qu     103282 E=     -397.2159662937 steps=  851 RMS= 0.69463E-03 Markov E=    -402.5389269     t=   409402.9
Qu     103283 E=     -384.3112291868 steps=  567 RMS= 0.92192E-03 Markov E=    -402.5389269     t=   409404.7
Qu     103284 E=     -402.5389482597 steps=  496 RMS= 0.98743E-03 Markov E=    -402.5389269     t=   409406.2
Qu     103285 E=     -392.8315267061 steps=  600 RMS= 0.85982E-03 Markov E=    -402.5389483     t=   409408.2
Qu     103286 E=     -389.0748031791 steps=  397 RMS= 0.90860E-03 Markov E=    -402.5389483     t=   409409.2
Qu     103287 E=     -390.9262086744 steps=  728 RMS= 0.92732E-03 Markov E=    -402.5389483     t=   409411.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103288  did not converge
Qu     103288 E=   942308.7085361873 steps= 7550 RMS= 0.12037E-01 Markov E=    -402.5389483     t=   409445.6
Qu     103289 E=     -402.5389371486 steps=  511 RMS= 0.89975E-03 Markov E=    -402.5389483     t=   409447.4
Qu     103290 E=     -400.9370310368 steps=  443 RMS= 0.97199E-03 Markov E=    -402.5389371     t=   409448.8
Qu     103291 E=     -400.9370353803 steps=  433 RMS= 0.96318E-03 Markov E=    -400.9370310     t=   409450.2
Qu     103292 E=     -388.9888214354 steps=  760 RMS= 0.84453E-03 Markov E=    -400.9370354     t=   409453.5
Qu     103293 E=     -393.3645392301 steps=  471 RMS= 0.79213E-03 Markov E=    -400.9370354     t=   409455.0
Qu     103294 E=     -400.9370190375 steps=  386 RMS= 0.98955E-03 Markov E=    -400.9370354     t=   409456.2
Qu     103295 E=     -400.1910600936 steps=  681 RMS= 0.86723E-03 Markov E=    -400.9370190     t=   409458.8
Qu     103296 E=     -386.8389769497 steps=  696 RMS= 0.88001E-03 Markov E=    -400.1910601     t=   409461.7
Qu     103297 E=     -387.3605063658 steps=  714 RMS= 0.69866E-03 Markov E=    -400.1910601     t=   409464.6
Qu     103298 E=     -400.1383250842 steps=  461 RMS= 0.86175E-03 Markov E=    -400.1910601     t=   409466.1
Qu     103299 E=     1569.2219806116 steps=  881 RMS= 0.95974E-03 Markov E=    -400.1383251     t=   409469.7
Qu     103300 E=     -400.1423095816 steps=  682 RMS= 0.80266E-03 Markov E=    -400.1383251     t=   409472.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     103301 E=     3326.9782079074 steps= 1262 RMS= 0.84563E-03 Markov E=    -400.1423096     t=   409478.3
Qu     103302 E=     -392.9703700062 steps=  881 RMS= 0.73735E-03 Markov E=    -400.1423096     t=   409482.0
Qu     103303 E=     -384.9897269186 steps=  464 RMS= 0.97651E-03 Markov E=    -400.1423096     t=   409483.6
Qu     103304 E=     -384.8726651824 steps=  488 RMS= 0.73281E-03 Markov E=    -400.1423096     t=   409485.2
Qu     103305 E=     -386.7993941306 steps=  511 RMS= 0.88877E-03 Markov E=    -400.1423096     t=   409487.0
Qu     103306 E=     -392.6493003615 steps=  406 RMS= 0.87170E-03 Markov E=    -400.1423096     t=   409488.2
Qu     103307 E=     -400.1383177366 steps=  411 RMS= 0.80507E-03 Markov E=    -400.1423096     t=   409489.5
Qu     103308 E=     -394.7938618301 steps=  436 RMS= 0.93786E-03 Markov E=    -400.1383177     t=   409490.9
Qu     103309 E=     -391.7286820738 steps=  689 RMS= 0.98770E-03 Markov E=    -400.1383177     t=   409493.7
Qu     103310 E=     2984.7193436433 steps=  810 RMS= 0.97764E-03 Markov E=    -400.1383177     t=   409497.2
Qu     103311 E=     -400.1383495480 steps=  497 RMS= 0.95167E-03 Markov E=    -400.1383177     t=   409498.9
Qu     103312 E=     -399.6751438829 steps=  390 RMS= 0.87778E-03 Markov E=    -400.1383495     t=   409500.1
Qu     103313 E=     -398.4734865024 steps=  576 RMS= 0.64897E-03 Markov E=    -399.6751439     t=   409502.3
Qu     103314 E=     -390.7872539930 steps=  637 RMS= 0.72152E-03 Markov E=    -398.4734865     t=   409504.5
Qu     103315 E=     -397.3203400818 steps=  471 RMS= 0.99253E-03 Markov E=    -398.4734865     t=   409506.1
Qu     103316 E=     -386.3210321313 steps=  733 RMS= 0.60991E-03 Markov E=    -398.4734865     t=   409509.1
Qu     103317 E=     -398.6955884277 steps=  417 RMS= 0.99616E-03 Markov E=    -398.4734865     t=   409510.4
Qu     103318 E=     -397.3203952419 steps=  449 RMS= 0.87245E-03 Markov E=    -398.6955884     t=   409511.9
Qu     103319 E=     -398.2695208654 steps=  510 RMS= 0.84898E-03 Markov E=    -398.6955884     t=   409513.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103320  did not converge
Qu     103320 E=     -380.1799254420 steps=  984 RMS= 0.33888E-02 Markov E=    -398.2695209     t=   409518.0
Qu     103321 E=     -393.1951223334 steps=  740 RMS= 0.76713E-03 Markov E=    -398.2695209     t=   409521.1
Qu     103322 E=     -391.7285131791 steps=  835 RMS= 0.97875E-03 Markov E=    -398.2695209     t=   409524.8
Qu     103323 E=     -390.4255097285 steps=  972 RMS= 0.80894E-03 Markov E=    -398.2695209     t=   409529.1
WARNING - Quench  103324  did not converge
Qu     103324 E=   971151.8367386381 steps=10000 RMS= 0.49410     Markov E=    -398.2695209     t=   409576.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103325  did not converge
Qu     103325 E=  1044786.6320758720 steps= 8186 RMS= 0.30192E-01 Markov E=    -398.2695209     t=   409612.7
Qu     103326 E=     -383.1446922984 steps=  491 RMS= 0.90084E-03 Markov E=    -398.2695209     t=   409614.4
Qu     103327 E=     -397.3261216371 steps=  582 RMS= 0.84281E-03 Markov E=    -398.2695209     t=   409616.6
Qu     103328 E=     -372.2300075185 steps=  541 RMS= 0.85843E-03 Markov E=    -397.3261216     t=   409618.5
Qu     103329 E=     -395.4606308605 steps=  357 RMS= 0.98245E-03 Markov E=    -397.3261216     t=   409619.6
Qu     103330 E=     -389.2540221962 steps=  554 RMS= 0.93233E-03 Markov E=    -397.3261216     t=   409621.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103331  did not converge
Qu     103331 E=  1014864.9654638130 steps= 7714 RMS= 0.10462E-01 Markov E=    -397.3261216     t=   409659.3
Qu     103332 E=     -400.0174633130 steps=  414 RMS= 0.89753E-03 Markov E=    -397.3261216     t=   409660.4
Qu     103333 E=     -385.2310631702 steps=  603 RMS= 0.90439E-03 Markov E=    -400.0174633     t=   409662.4
Qu     103334 E=     -397.8989736785 steps=  451 RMS= 0.85491E-03 Markov E=    -400.0174633     t=   409663.7
Qu     103335 E=     -396.1656190556 steps=  698 RMS= 0.90098E-03 Markov E=    -400.0174633     t=   409666.0
WARNING - Quench  103336  did not converge
Qu     103336 E=  1757301.1056883680 steps=10000 RMS=  4.9267     Markov E=    -400.0174633     t=   409710.0
Qu     103337 E=     -380.6640287579 steps=  785 RMS= 0.54627E-03 Markov E=    -400.0174633     t=   409713.2
Qu     103338 E=     -386.3228761520 steps=  760 RMS= 0.70033E-03 Markov E=    -400.0174633     t=   409716.4
Qu     103339 E=     -391.2850320915 steps=  844 RMS= 0.56367E-03 Markov E=    -400.0174633     t=   409720.0
Qu     103340 E=     -396.2154654106 steps=  747 RMS= 0.82926E-03 Markov E=    -400.0174633     t=   409723.0
Qu     103341 E=     -400.0174638014 steps=  487 RMS= 0.88890E-03 Markov E=    -400.0174633     t=   409724.7
WARNING - Quench  103342  did not converge
Qu     103342 E=  2404332.3420934040 steps=10000 RMS=  6.1798     Markov E=    -400.0174638     t=   409767.2
Qu     103343 E=     -400.0174650805 steps=  491 RMS= 0.66981E-03 Markov E=    -400.0174638     t=   409768.7
Qu     103344 E=     -396.9327332637 steps=  347 RMS= 0.88865E-03 Markov E=    -400.0174651     t=   409769.6
Qu     103345 E=     -396.1652218136 steps=  453 RMS= 0.89230E-03 Markov E=    -400.0174651     t=   409770.9
Qu     103346 E=     -382.8126040116 steps= 1348 RMS= 0.98560E-03 Markov E=    -400.0174651     t=   409776.0
Qu     103347 E=     -386.0283623022 steps=  647 RMS= 0.93575E-03 Markov E=    -400.0174651     t=   409778.1
Qu     103348 E=     -378.5238488960 steps=  694 RMS= 0.88405E-03 Markov E=    -400.0174651     t=   409780.4
Qu     103349 E=     -400.0174103732 steps=  454 RMS= 0.97448E-03 Markov E=    -400.0174651     t=   409781.7
WARNING - Quench  103350  did not converge
Qu     103350 E=  1063476.6080434660 steps=10000 RMS=  1.6352     Markov E=    -400.0174104     t=   409825.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     103351 E=     -382.3663331413 steps=  491 RMS= 0.61530E-03 Markov E=    -400.0174104     t=   409827.2
Qu     103352 E=     -390.2871332646 steps=  607 RMS= 0.87454E-03 Markov E=    -400.0174104     t=   409829.1
Qu     103353 E=     -386.2329259826 steps=  750 RMS= 0.83903E-03 Markov E=    -400.0174104     t=   409831.6
Qu     103354 E=     -387.5254698061 steps=  480 RMS= 0.88625E-03 Markov E=    -400.0174104     t=   409833.0
Qu     103355 E=     -400.0174638227 steps=  386 RMS= 0.73031E-03 Markov E=    -400.0174104     t=   409834.1
Qu     103356 E=     -386.2643266663 steps=  698 RMS= 0.90349E-03 Markov E=    -400.0174638     t=   409836.4
Qu     103357 E=     -400.0609266683 steps=  427 RMS= 0.91880E-03 Markov E=    -400.0174638     t=   409837.6
Qu     103358 E=     -400.0636620403 steps=  570 RMS= 0.90313E-03 Markov E=    -400.0609267     t=   409839.5
Qu     103359 E=     -391.7902367631 steps=  591 RMS= 0.87768E-03 Markov E=    -400.0636620     t=   409841.3
Qu     103360 E=     -385.8185746176 steps=  938 RMS= 0.96842E-03 Markov E=    -400.0636620     t=   409844.7
Qu     103361 E=     -400.0609727052 steps=  552 RMS= 0.88746E-03 Markov E=    -400.0636620     t=   409846.4
Qu     103362 E=     2986.1950139627 steps=  806 RMS= 0.84319E-03 Markov E=    -400.0609727     t=   409849.1
WARNING - Quench  103363  did not converge
Qu     103363 E=   969662.1389654659 steps=10000 RMS=  1.7328     Markov E=    -400.0609727     t=   409891.4
Qu     103364 E=     -385.9623500509 steps=  634 RMS= 0.86293E-03 Markov E=    -400.0609727     t=   409893.5
Qu     103365 E=     -387.9307452667 steps=  863 RMS= 0.73673E-03 Markov E=    -400.0609727     t=   409896.5
WARNING - Quench  103366  did not converge
Qu     103366 E=  1455809.0783331970 steps=10000 RMS=  3.6587     Markov E=    -400.0609727     t=   409940.0
Qu     103367 E=     -400.0609648869 steps=  482 RMS= 0.95011E-03 Markov E=    -400.0609727     t=   409941.5
Qu     103368 E=     -386.0054522411 steps=  710 RMS= 0.90067E-03 Markov E=    -400.0609649     t=   409943.9
Qu     103369 E=     -396.2671230088 steps=  458 RMS= 0.97881E-03 Markov E=    -400.0609649     t=   409945.3
Qu     103370 E=     -400.0609652184 steps=  381 RMS= 0.83854E-03 Markov E=    -400.0609649     t=   409946.3
Qu     103371 E=     -396.2670821629 steps=  475 RMS= 0.88953E-03 Markov E=    -400.0609652     t=   409947.7
Qu     103372 E=     -395.8920773860 steps=  599 RMS= 0.87937E-03 Markov E=    -400.0609652     t=   409949.6
Qu     103373 E=     -399.6751180748 steps=  440 RMS= 0.90856E-03 Markov E=    -400.0609652     t=   409950.9
Qu     103374 E=     -399.6751623915 steps=  380 RMS= 0.80763E-03 Markov E=    -399.6751181     t=   409951.9
Qu     103375 E=     -397.7811307656 steps=  601 RMS= 0.84486E-03 Markov E=    -399.6751624     t=   409953.9
WARNING - Quench  103376  did not converge
Qu     103376 E=  1023426.5784957150 steps=10000 RMS= 0.53300     Markov E=    -399.6751624     t=   410005.3
Qu     103377 E=     -400.0822046208 steps=  457 RMS= 0.94754E-03 Markov E=    -399.6751624     t=   410006.8
Qu     103378 E=     -385.8447959626 steps=  681 RMS= 0.99183E-03 Markov E=    -400.0822046     t=   410009.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103379  did not converge
Qu     103379 E=     -400.1584396866 steps=  990 RMS= 0.86136E-02 Markov E=    -400.0822046     t=   410014.2
Qu     103380 E=     -400.0822068029 steps=  620 RMS= 0.94221E-03 Markov E=    -400.1584397     t=   410016.7
Qu     103381 E=     -397.4952494295 steps=  809 RMS= 0.83225E-03 Markov E=    -400.0822068     t=   410020.0
Qu     103382 E=     -401.7975203219 steps=  591 RMS= 0.99037E-03 Markov E=    -400.0822068     t=   410022.3
WARNING - Quench  103383  did not converge
Qu     103383 E=  1044796.4372176010 steps=10000 RMS= 0.57090E-01 Markov E=    -401.7975203     t=   410070.5
Qu     103384 E=     -401.7979676902 steps=  558 RMS= 0.98754E-03 Markov E=    -401.7975203     t=   410072.6
Qu     103385 E=     -397.6929477784 steps=  749 RMS= 0.85850E-03 Markov E=    -401.7979677     t=   410075.7
Qu     103386 E=     -388.4790775732 steps=  979 RMS= 0.58302E-03 Markov E=    -401.7979677     t=   410080.0
Qu     103387 E=     -401.7760736390 steps=  396 RMS= 0.96652E-03 Markov E=    -401.7979677     t=   410081.2
Qu     103388 E=     -383.4049850932 steps=  625 RMS= 0.90895E-03 Markov E=    -401.7760736     t=   410083.5
Qu     103389 E=     -389.5348831131 steps=  644 RMS= 0.74554E-03 Markov E=    -401.7760736     t=   410086.0
Qu     103390 E=     -401.7760645073 steps=  339 RMS= 0.71182E-03 Markov E=    -401.7760736     t=   410087.0
Qu     103391 E=     -400.9598830623 steps=  815 RMS= 0.84105E-03 Markov E=    -401.7760645     t=   410090.0
Qu     103392 E=     -403.1997787220 steps=  459 RMS= 0.92460E-03 Markov E=    -400.9598831     t=   410091.6
Qu     103393 E=     -395.5766105771 steps=  709 RMS= 0.93643E-03 Markov E=    -403.1997787     t=   410094.5
WARNING - Quench  103394  did not converge
Qu     103394 E=   969442.9109620935 steps=10000 RMS= 0.50520     Markov E=    -403.1997787     t=   410144.9
Qu     103395 E=     -378.5451328685 steps=  842 RMS= 0.99152E-03 Markov E=    -403.1997787     t=   410147.8
Qu     103396 E=     -403.1997840259 steps=  365 RMS= 0.69587E-03 Markov E=    -403.1997787     t=   410148.8
Qu     103397 E=     -390.8533826604 steps=  695 RMS= 0.99313E-03 Markov E=    -403.1997840     t=   410151.1
Qu     103398 E=     -400.3179582156 steps=  616 RMS= 0.98088E-03 Markov E=    -403.1997840     t=   410153.1
Qu     103399 E=     -394.4429032651 steps=  716 RMS= 0.68238E-03 Markov E=    -403.1997840     t=   410155.6
Qu     103400 E=     -393.7601118716 steps=  718 RMS= 0.73190E-03 Markov E=    -403.1997840     t=   410158.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     103401 E=     -394.7437140919 steps=  630 RMS= 0.81689E-03 Markov E=    -403.1997840     t=   410160.2
Qu     103402 E=     3325.2606076517 steps= 1032 RMS= 0.76081E-03 Markov E=    -403.1997840     t=   410163.8
Qu     103403 E=     -403.1997595629 steps=  396 RMS= 0.85273E-03 Markov E=    -403.1997840     t=   410164.9
Qu     103404 E=     -395.1378575646 steps=  608 RMS= 0.98288E-03 Markov E=    -403.1997596     t=   410166.8
Qu     103405 E=     -396.0421504916 steps=  424 RMS= 0.99471E-03 Markov E=    -403.1997596     t=   410168.0
Qu     103406 E=     -396.2183284152 steps=  484 RMS= 0.72917E-03 Markov E=    -403.1997596     t=   410169.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103407  did not converge
Qu     103407 E=  1063075.8151761850 steps= 7853 RMS= 0.12292E-01 Markov E=    -403.1997596     t=   410204.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103408  did not converge
Qu     103408 E=   429770.4697867875 steps= 8504 RMS= 0.14350E-02 Markov E=    -403.1997596     t=   410241.5
WARNING - Quench  103409  did not converge
Qu     103409 E=  4595361.9761860000 steps=10000 RMS=  5.7568     Markov E=    -403.1997596     t=   410285.8
Qu     103410 E=     -400.9830793760 steps=  976 RMS= 0.92104E-03 Markov E=    -403.1997596     t=   410289.3
Qu     103411 E=     -394.8719172829 steps= 1134 RMS= 0.73848E-03 Markov E=    -400.9830794     t=   410293.5
Qu     103412 E=     -396.2972124369 steps=  556 RMS= 0.93790E-03 Markov E=    -400.9830794     t=   410295.2
Qu     103413 E=     -390.6102087901 steps=  883 RMS= 0.95764E-03 Markov E=    -400.9830794     t=   410298.3
Qu     103414 E=     -397.1376876676 steps=  820 RMS= 0.74106E-03 Markov E=    -400.9830794     t=   410301.2
Qu     103415 E=     -391.9369320230 steps=  763 RMS= 0.67594E-03 Markov E=    -400.9830794     t=   410303.7
Qu     103416 E=     -388.4599446594 steps=  709 RMS= 0.76156E-03 Markov E=    -400.9830794     t=   410306.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103417  did not converge
Qu     103417 E=   942303.3135531247 steps= 8758 RMS= 0.46237E-01 Markov E=    -400.9830794     t=   410344.9
Qu     103418 E=     1937.5435743871 steps=  767 RMS= 0.73246E-03 Markov E=    -400.9830794     t=   410347.6
Qu     103419 E=     -400.9862256158 steps=  608 RMS= 0.91169E-03 Markov E=    -400.9830794     t=   410349.6
Qu     103420 E=     -394.5312207671 steps=  622 RMS= 0.88157E-03 Markov E=    -400.9862256     t=   410351.6
Qu     103421 E=     -400.9863168838 steps=  372 RMS= 0.90921E-03 Markov E=    -400.9862256     t=   410352.6
Qu     103422 E=     -400.9862862386 steps=  535 RMS= 0.93937E-03 Markov E=    -400.9863169     t=   410354.2
Qu     103423 E=     -398.3487707895 steps=  718 RMS= 0.91954E-03 Markov E=    -400.9862862     t=   410356.6
Qu     103424 E=     -394.2595811105 steps=  827 RMS= 0.92130E-03 Markov E=    -400.9862862     t=   410359.5
Qu     103425 E=     -397.9711221658 steps=  851 RMS= 0.94262E-03 Markov E=    -400.9862862     t=   410362.5
Qu     103426 E=     -388.3611696358 steps=  891 RMS= 0.92318E-03 Markov E=    -400.9862862     t=   410365.7
Qu     103427 E=     2986.3011749116 steps=  897 RMS= 0.90724E-03 Markov E=    -400.9862862     t=   410368.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103428  did not converge
Qu     103428 E=  5807823.8715961310 steps= 6656 RMS= 0.15335     Markov E=    -400.9862862     t=   410397.0
Qu     103429 E=     -379.1113814073 steps=  531 RMS= 0.92828E-03 Markov E=    -400.9862862     t=   410398.6
Qu     103430 E=     -394.4015496055 steps=  791 RMS= 0.52207E-03 Markov E=    -400.9862862     t=   410401.4
Qu     103431 E=     -393.7857100978 steps=  723 RMS= 0.87744E-03 Markov E=    -400.9862862     t=   410403.7
Qu     103432 E=     -388.3677352927 steps=  542 RMS= 0.97812E-03 Markov E=    -400.9862862     t=   410405.6
Qu     103433 E=     -391.9368590597 steps=  711 RMS= 0.70654E-03 Markov E=    -400.9862862     t=   410408.5
Qu     103434 E=     -371.9466043086 steps=  537 RMS= 0.70402E-03 Markov E=    -400.9862862     t=   410410.3
Qu     103435 E=     -398.4994402630 steps=  606 RMS= 0.87772E-03 Markov E=    -400.9862862     t=   410412.6
Qu     103436 E=     -400.9870059592 steps=  650 RMS= 0.94384E-03 Markov E=    -400.9862862     t=   410415.2
Qu     103437 E=     -383.6610752910 steps=  813 RMS= 0.72477E-03 Markov E=    -400.9870060     t=   410418.7
Qu     103438 E=     -402.2993478876 steps=  423 RMS= 0.94789E-03 Markov E=    -400.9870060     t=   410420.0
Qu     103439 E=     -383.4660831708 steps=  696 RMS= 0.74126E-03 Markov E=    -402.2993479     t=   410422.8
Qu     103440 E=     -388.2543874614 steps=  466 RMS= 0.81403E-03 Markov E=    -402.2993479     t=   410424.3
Qu     103441 E=     -398.2722183970 steps=  653 RMS= 0.80795E-03 Markov E=    -402.2993479     t=   410427.0
Qu     103442 E=     -400.1779436188 steps=  584 RMS= 0.75683E-03 Markov E=    -402.2993479     t=   410429.2
Qu     103443 E=     -399.5217055816 steps=  598 RMS= 0.90049E-03 Markov E=    -402.2993479     t=   410431.5
WARNING - Quench  103444  did not converge
Qu     103444 E=   990648.1197993680 steps=10000 RMS=  2.1592     Markov E=    -402.2993479     t=   410479.1
Qu     103445 E=     -400.1778577706 steps=  616 RMS= 0.89050E-03 Markov E=    -402.2993479     t=   410481.1
Qu     103446 E=     -391.5725500788 steps=  445 RMS= 0.87341E-03 Markov E=    -402.2993479     t=   410482.4
Qu     103447 E=     -395.5501851166 steps=  485 RMS= 0.92749E-03 Markov E=    -402.2993479     t=   410483.8
Qu     103448 E=     -394.7108872516 steps=  777 RMS= 0.92229E-03 Markov E=    -402.2993479     t=   410486.5
Qu     103449 E=     -385.7790450985 steps=  827 RMS= 0.97161E-03 Markov E=    -402.2993479     t=   410489.4
Qu     103450 E=     -392.8483668925 steps=  926 RMS= 0.83904E-03 Markov E=    -402.2993479     t=   410492.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     103451 E=     -396.2593042207 steps=  629 RMS= 0.99771E-03 Markov E=    -402.2993479     t=   410494.8
Qu     103452 E=     -390.6503649137 steps=  723 RMS= 0.86355E-03 Markov E=    -402.2993479     t=   410497.1
Qu     103453 E=     -396.1849272275 steps=  538 RMS= 0.91550E-03 Markov E=    -402.2993479     t=   410498.8
Qu     103454 E=     -382.8414590512 steps=  685 RMS= 0.81320E-03 Markov E=    -402.2993479     t=   410501.0
Qu     103455 E=     -400.1779431104 steps=  524 RMS= 0.85175E-03 Markov E=    -402.2993479     t=   410502.6
Qu     103456 E=     -400.1779550906 steps=  565 RMS= 0.86316E-03 Markov E=    -402.2993479     t=   410504.4
Qu     103457 E=     -393.4199878523 steps=  864 RMS= 0.93580E-03 Markov E=    -402.2993479     t=   410507.5
Qu     103458 E=     -381.4246601552 steps=  643 RMS= 0.72658E-03 Markov E=    -402.2993479     t=   410509.6
Qu     103459 E=     -402.2993593160 steps=  509 RMS= 0.78292E-03 Markov E=    -402.2993479     t=   410511.1
Qu     103460 E=     -387.1053698809 steps=  743 RMS= 0.82021E-03 Markov E=    -402.2993593     t=   410513.6
Qu     103461 E=     -400.9115604388 steps=  401 RMS= 0.95797E-03 Markov E=    -402.2993593     t=   410514.8
Qu     103462 E=     3284.3111584156 steps=  530 RMS= 0.97688E-03 Markov E=    -402.2993593     t=   410516.4
Qu     103463 E=     -393.6239760094 steps=  845 RMS= 0.98663E-03 Markov E=    -402.2993593     t=   410519.4
Qu     103464 E=     -399.9471451059 steps=  778 RMS= 0.90249E-03 Markov E=    -402.2993593     t=   410522.2
Qu     103465 E=     -380.4776201406 steps=  920 RMS= 0.87801E-03 Markov E=    -399.9471451     t=   410525.4
Qu     103466 E=     -399.5180658430 steps=  853 RMS= 0.61469E-03 Markov E=    -399.9471451     t=   410528.4
Qu     103467 E=     -390.5493757666 steps=  607 RMS= 0.90523E-03 Markov E=    -399.5180658     t=   410530.4
Qu     103468 E=     -399.8264023845 steps=  679 RMS= 0.82677E-03 Markov E=    -399.5180658     t=   410532.7
Qu     103469 E=     -392.6179073282 steps=  792 RMS= 0.88509E-03 Markov E=    -399.8264024     t=   410535.4
Qu     103470 E=     -380.7348066490 steps=  539 RMS= 0.97336E-03 Markov E=    -399.8264024     t=   410537.1
Qu     103471 E=     -390.5493828346 steps=  533 RMS= 0.97856E-03 Markov E=    -399.8264024     t=   410538.7
Qu     103472 E=     -401.5654048337 steps=  398 RMS= 0.95024E-03 Markov E=    -399.8264024     t=   410539.9
Qu     103473 E=     -398.6511285757 steps=  491 RMS= 0.98924E-03 Markov E=    -401.5654048     t=   410541.6
Qu     103474 E=     -382.8744713009 steps=  720 RMS= 0.90632E-03 Markov E=    -398.6511286     t=   410544.5
Qu     103475 E=     -388.5666355201 steps=  383 RMS= 0.95953E-03 Markov E=    -398.6511286     t=   410545.7
Qu     103476 E=     -394.4779701258 steps=  450 RMS= 0.80545E-03 Markov E=    -398.6511286     t=   410547.1
Qu     103477 E=     -392.8490835540 steps=  710 RMS= 0.89282E-03 Markov E=    -398.6511286     t=   410549.9
Qu     103478 E=     -396.1706292617 steps=  613 RMS= 0.85891E-03 Markov E=    -398.6511286     t=   410552.3
Qu     103479 E=     -396.1705404584 steps=  705 RMS= 0.95756E-03 Markov E=    -398.6511286     t=   410555.2
Qu     103480 E=     -387.1679483214 steps=  837 RMS= 0.95183E-03 Markov E=    -396.1705405     t=   410558.6
Qu     103481 E=     -388.7160367757 steps=  740 RMS= 0.93367E-03 Markov E=    -396.1705405     t=   410561.6
Qu     103482 E=     -396.1642133658 steps=  504 RMS= 0.85017E-03 Markov E=    -396.1705405     t=   410563.4
Qu     103483 E=     -385.8347632559 steps=  727 RMS= 0.80437E-03 Markov E=    -396.1642134     t=   410566.4
Qu     103484 E=     -383.4234296408 steps=  647 RMS= 0.87543E-03 Markov E=    -396.1642134     t=   410568.8
Qu     103485 E=     -384.4047937797 steps=  401 RMS= 0.86984E-03 Markov E=    -396.1642134     t=   410570.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103486  did not converge
Qu     103486 E=     -377.4579203306 steps=  996 RMS= 0.12307E-01 Markov E=    -396.1642134     t=   410574.4
WARNING - Quench  103487  did not converge
Qu     103487 E=   374327.9856874713 steps=10000 RMS= 0.80470     Markov E=    -396.1642134     t=   410618.9
Qu     103488 E=     -378.5726555506 steps=  741 RMS= 0.94086E-03 Markov E=    -396.1642134     t=   410621.5
Qu     103489 E=     -396.1641718354 steps=  384 RMS= 0.96463E-03 Markov E=    -396.1642134     t=   410622.5
Qu     103490 E=     -396.1493744343 steps=  399 RMS= 0.93611E-03 Markov E=    -396.1641718     t=   410623.5
Qu     103491 E=     -383.3933170679 steps=  663 RMS= 0.68757E-03 Markov E=    -396.1493744     t=   410625.7
Qu     103492 E=     -387.3688852109 steps=  771 RMS= 0.89224E-03 Markov E=    -396.1493744     t=   410628.3
Qu     103493 E=     -388.7159874008 steps=  832 RMS= 0.63666E-03 Markov E=    -396.1493744     t=   410631.2
Qu     103494 E=     -386.6183841142 steps=  914 RMS= 0.71646E-03 Markov E=    -396.1493744     t=   410634.4
Qu     103495 E=     -394.5608936711 steps=  460 RMS= 0.87080E-03 Markov E=    -396.1493744     t=   410635.8
Qu     103496 E=     -396.1642197990 steps=  498 RMS= 0.75268E-03 Markov E=    -396.1493744     t=   410637.2
Qu     103497 E=     -389.4521696833 steps=  788 RMS= 0.95785E-03 Markov E=    -396.1642198     t=   410639.9
Qu     103498 E=     -393.6655495054 steps=  580 RMS= 0.68409E-03 Markov E=    -396.1642198     t=   410641.7
Qu     103499 E=     -398.5994793168 steps=  650 RMS= 0.81415E-03 Markov E=    -393.6655495     t=   410643.8
Qu     103500 E=     -397.1520040519 steps=  611 RMS= 0.90249E-03 Markov E=    -398.5994793     t=   410645.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     103501 E=     -392.7218552152 steps=  690 RMS= 0.89808E-03 Markov E=    -398.5994793     t=   410648.1
Qu     103502 E=     -398.7510072472 steps=  822 RMS= 0.43955E-03 Markov E=    -398.5994793     t=   410651.0
Qu     103503 E=     -398.6508067847 steps=  715 RMS= 0.95539E-03 Markov E=    -398.7510072     t=   410653.5
Qu     103504 E=     -401.4327337441 steps=  415 RMS= 0.86207E-03 Markov E=    -398.6508068     t=   410654.6
Qu     103505 E=     -398.0658869208 steps=  654 RMS= 0.99956E-03 Markov E=    -401.4327337     t=   410656.8
Qu     103506 E=     -385.3678504153 steps=  522 RMS= 0.89679E-03 Markov E=    -401.4327337     t=   410658.4
Qu     103507 E=     -383.4305854492 steps=  609 RMS= 0.96438E-03 Markov E=    -401.4327337     t=   410660.3
Qu     103508 E=     -384.9683640549 steps=  542 RMS= 0.89933E-03 Markov E=    -401.4327337     t=   410662.0
Qu     103509 E=     -391.8813928140 steps=  607 RMS= 0.88466E-03 Markov E=    -401.4327337     t=   410664.0
Qu     103510 E=     -392.2868188789 steps=  711 RMS= 0.93921E-03 Markov E=    -401.4327337     t=   410666.3
Qu     103511 E=     -393.3782851860 steps=  557 RMS= 0.91109E-03 Markov E=    -401.4327337     t=   410668.0
WARNING - Quench  103512  did not converge
Qu     103512 E=   974035.7044941614 steps=10000 RMS=  1.0313     Markov E=    -401.4327337     t=   410710.8
Qu     103513 E=     -394.0855793562 steps=  760 RMS= 0.93926E-03 Markov E=    -401.4327337     t=   410713.4
Qu     103514 E=     -401.4326741395 steps=  755 RMS= 0.70207E-03 Markov E=    -401.4327337     t=   410716.0
Qu     103515 E=     -397.9883919685 steps=  701 RMS= 0.98285E-03 Markov E=    -401.4326741     t=   410718.4
Qu     103516 E=     -394.0859680298 steps=  800 RMS= 0.92253E-03 Markov E=    -401.4326741     t=   410721.1
Qu     103517 E=     -398.9593573112 steps=  409 RMS= 0.95916E-03 Markov E=    -401.4326741     t=   410722.3
Qu     103518 E=     -390.3855294067 steps=  606 RMS= 0.96730E-03 Markov E=    -401.4326741     t=   410724.2
Qu     103519 E=     -401.4327394783 steps=  327 RMS= 0.97594E-03 Markov E=    -401.4326741     t=   410725.1
Qu     103520 E=     -397.8839418804 steps=  606 RMS= 0.69243E-03 Markov E=    -401.4327395     t=   410727.0
Qu     103521 E=     -397.8839310296 steps=  414 RMS= 0.94047E-03 Markov E=    -397.8839419     t=   410728.2
Qu     103522 E=     -396.1393142421 steps=  462 RMS= 0.77906E-03 Markov E=    -397.8839310     t=   410729.5
WARNING - Quench  103523  did not converge
Qu     103523 E=  1044275.1904290760 steps=10000 RMS=  1.7044     Markov E=    -396.1393142     t=   410773.7
Qu     103524 E=     -390.3848374614 steps=  575 RMS= 0.89877E-03 Markov E=    -396.1393142     t=   410775.9
Qu     103525 E=     -397.4528217177 steps=  575 RMS= 0.98942E-03 Markov E=    -396.1393142     t=   410778.1
Qu     103526 E=     -390.7241638412 steps=  907 RMS= 0.99464E-03 Markov E=    -397.4528217     t=   410782.0
Qu     103527 E=     -397.4528285762 steps=  396 RMS= 0.68849E-03 Markov E=    -397.4528217     t=   410783.2
Qu     103528 E=     -399.8017724585 steps=  342 RMS= 0.92457E-03 Markov E=    -397.4528286     t=   410784.2
Qu     103529 E=     -397.4528122200 steps=  469 RMS= 0.87475E-03 Markov E=    -399.8017725     t=   410785.8
Qu     103530 E=     -397.4528343263 steps=  540 RMS= 0.76927E-03 Markov E=    -397.4528122     t=   410787.8
Qu     103531 E=     -397.4528359498 steps=  472 RMS= 0.95840E-03 Markov E=    -397.4528343     t=   410789.4
Qu     103532 E=     -390.7240490436 steps=  752 RMS= 0.97596E-03 Markov E=    -397.4528359     t=   410792.4
Qu     103533 E=     -378.0971897656 steps=  736 RMS= 0.83052E-03 Markov E=    -397.4528359     t=   410795.5
Qu     103534 E=     -397.4528024891 steps=  409 RMS= 0.94274E-03 Markov E=    -397.4528359     t=   410796.8
Qu     103535 E=     -385.5183428145 steps=  489 RMS= 0.83129E-03 Markov E=    -397.4528025     t=   410798.4
Qu     103536 E=     -390.5961214199 steps=  964 RMS= 0.56542E-03 Markov E=    -397.4528025     t=   410802.7
Qu     103537 E=     -390.4600431641 steps=  488 RMS= 0.91938E-03 Markov E=    -397.4528025     t=   410804.4
Qu     103538 E=     -393.5828824390 steps=  894 RMS= 0.94798E-03 Markov E=    -397.4528025     t=   410808.2
Qu     103539 E=     -397.4527983684 steps=  379 RMS= 0.86454E-03 Markov E=    -397.4528025     t=   410809.3
Qu     103540 E=     -390.4711224054 steps=  630 RMS= 0.96400E-03 Markov E=    -397.4527984     t=   410811.2
Qu     103541 E=     -384.4861334990 steps=  821 RMS= 0.91105E-03 Markov E=    -397.4527984     t=   410814.0
Qu     103542 E=     -388.9552421147 steps=  812 RMS= 0.96078E-03 Markov E=    -397.4527984     t=   410816.9
Qu     103543 E=     -394.2641117710 steps=  986 RMS= 0.93816E-03 Markov E=    -397.4527984     t=   410820.5
Qu     103544 E=     -391.3288309379 steps=  385 RMS= 0.94797E-03 Markov E=    -397.4527984     t=   410821.6
Qu     103545 E=     -388.8230564644 steps=  590 RMS= 0.71112E-03 Markov E=    -397.4527984     t=   410823.5
Qu     103546 E=     -400.7569453108 steps=  616 RMS= 0.77485E-03 Markov E=    -397.4527984     t=   410825.5
Qu     103547 E=     -387.3343503795 steps=  677 RMS= 0.94737E-03 Markov E=    -400.7569453     t=   410827.8
Qu     103548 E=     -387.5009232913 steps=  634 RMS= 0.92835E-03 Markov E=    -400.7569453     t=   410829.9
Qu     103549 E=     -387.2052737869 steps=  533 RMS= 0.79544E-03 Markov E=    -400.7569453     t=   410831.5
Qu     103550 E=     -389.6796073060 steps=  772 RMS= 0.88815E-03 Markov E=    -400.7569453     t=   410834.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     103551 E=     -389.9668166976 steps=  491 RMS= 0.75638E-03 Markov E=    -400.7569453     t=   410835.6
Qu     103552 E=     -389.5115150687 steps=  573 RMS= 0.99730E-03 Markov E=    -400.7569453     t=   410837.4
Qu     103553 E=     -387.3382104370 steps=  551 RMS= 0.97861E-03 Markov E=    -400.7569453     t=   410839.2
Qu     103554 E=     -394.1401607799 steps=  423 RMS= 0.92004E-03 Markov E=    -400.7569453     t=   410840.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103555  did not converge
Qu     103555 E=   556508.7638873762 steps= 7573 RMS= 0.26428E-02 Markov E=    -400.7569453     t=   410873.8
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
 AMIDE BOND CHECK FAILED - discarding structure
Qu     103556 E=     -373.4763018968 steps=  772 RMS= 0.89817E-03 Markov E=    -400.7569453     t=   410876.4
Qu     103557 E=     -392.9534793957 steps=  537 RMS= 0.89203E-03 Markov E=    -400.7569453     t=   410878.1
Qu     103558 E=     -400.5078714269 steps=  808 RMS= 0.89500E-03 Markov E=    -400.7569453     t=   410880.9
Qu     103559 E=     -400.7567157009 steps=  409 RMS= 0.89382E-03 Markov E=    -400.5078714     t=   410882.0
Qu     103560 E=     -387.0419689652 steps=  634 RMS= 0.81635E-03 Markov E=    -400.7567157     t=   410884.1
Qu     103561 E=     -385.9956409053 steps=  665 RMS= 0.93426E-03 Markov E=    -400.7567157     t=   410886.3
Qu     103562 E=     -399.8018649177 steps=  552 RMS= 0.99634E-03 Markov E=    -400.7567157     t=   410888.0
Qu     103563 E=     -388.9013434141 steps=  943 RMS= 0.99635E-03 Markov E=    -400.7567157     t=   410891.4
Qu     103564 E=     -389.2979336542 steps=  504 RMS= 0.82830E-03 Markov E=    -400.7567157     t=   410892.9
Qu     103565 E=     -399.8019154537 steps=  500 RMS= 0.69112E-03 Markov E=    -400.7567157     t=   410894.4
Qu     103566 E=     -392.9222961771 steps=  992 RMS= 0.92613E-03 Markov E=    -400.7567157     t=   410898.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103567  did not converge
Qu     103567 E=   550029.9192435312 steps= 9324 RMS= 0.43047E-02 Markov E=    -400.7567157     t=   410939.7
Qu     103568 E=     2979.0088212599 steps=  925 RMS= 0.78259E-03 Markov E=    -400.7567157     t=   410943.0
Qu     103569 E=     -400.7566842143 steps=  466 RMS= 0.87933E-03 Markov E=    -400.7567157     t=   410944.4
Qu     103570 E=     -387.1133711200 steps=  858 RMS= 0.96604E-03 Markov E=    -400.7566842     t=   410948.0
Qu     103571 E=     -396.9880758076 steps=  372 RMS= 0.99470E-03 Markov E=    -400.7566842     t=   410949.1
Qu     103572 E=     -384.0909321145 steps=  414 RMS= 0.89671E-03 Markov E=    -400.7566842     t=   410950.4
Qu     103573 E=     -389.1897447773 steps=  485 RMS= 0.78372E-03 Markov E=    -400.7566842     t=   410952.0
Qu     103574 E=     -390.4600223078 steps=  499 RMS= 0.84388E-03 Markov E=    -400.7566842     t=   410953.8
Qu     103575 E=     -393.7336482845 steps=  730 RMS= 0.81412E-03 Markov E=    -400.7566842     t=   410956.6
Qu     103576 E=     -394.2303505864 steps=  652 RMS= 0.87819E-03 Markov E=    -400.7566842     t=   410959.2
Qu     103577 E=     -389.0991996165 steps= 1106 RMS= 0.85259E-03 Markov E=    -400.7566842     t=   410964.3
Qu     103578 E=     -394.5695266618 steps=  811 RMS= 0.84686E-03 Markov E=    -400.7566842     t=   410967.6
Qu     103579 E=   419771.5766975117 steps= 7420 RMS= 0.67724E-03 Markov E=    -400.7566842     t=   411004.1
Qu     103580 E=     -376.7066250837 steps=  674 RMS= 0.94773E-03 Markov E=    -400.7566842     t=   411006.3
Qu     103581 E=     -376.8170636407 steps=  842 RMS= 0.95311E-03 Markov E=    -400.7566842     t=   411009.1
Qu     103582 E=     -388.9012997081 steps=  673 RMS= 0.95701E-03 Markov E=    -400.7566842     t=   411011.4
Qu     103583 E=     -390.7823049855 steps=  632 RMS= 0.88437E-03 Markov E=    -400.7566842     t=   411013.4
Qu     103584 E=     -389.3193169905 steps=  457 RMS= 0.92916E-03 Markov E=    -400.7566842     t=   411014.7
Qu     103585 E=     -397.0525491649 steps=  411 RMS= 0.78219E-03 Markov E=    -400.7566842     t=   411015.8
Qu     103586 E=     -385.6792216844 steps=  536 RMS= 0.88160E-03 Markov E=    -400.7566842     t=   411017.5
Qu     103587 E=     -390.1482351893 steps=  847 RMS= 0.80218E-03 Markov E=    -400.7566842     t=   411020.4
WARNING - Quench  103588  did not converge
Qu     103588 E=   912950.1114611106 steps=10000 RMS= 0.42017     Markov E=    -400.7566842     t=   411064.5
Qu     103589 E=     -400.7567144887 steps=  461 RMS= 0.89710E-03 Markov E=    -400.7566842     t=   411065.9
Qu     103590 E=     -389.9668367588 steps=  549 RMS= 0.78573E-03 Markov E=    -400.7567145     t=   411067.6
Qu     103591 E=     -389.9710273705 steps=  573 RMS= 0.79122E-03 Markov E=    -400.7567145     t=   411069.4
Qu     103592 E=     -394.1455586545 steps=  429 RMS= 0.70467E-03 Markov E=    -400.7567145     t=   411070.6
Qu     103593 E=     -391.3445820108 steps=  764 RMS= 0.95050E-03 Markov E=    -400.7567145     t=   411073.2
Qu     103594 E=     -391.1693760281 steps=  895 RMS= 0.66234E-03 Markov E=    -400.7567145     t=   411076.5
Qu     103595 E=     -384.7239580808 steps=  652 RMS= 0.84192E-03 Markov E=    -400.7567145     t=   411078.7
Qu     103596 E=     -399.8018594193 steps=  380 RMS= 0.82139E-03 Markov E=    -400.7567145     t=   411079.8
Qu     103597 E=     -390.8605832441 steps=  408 RMS= 0.97436E-03 Markov E=    -400.7567145     t=   411081.1
Qu     103598 E=     -394.9082525073 steps=  743 RMS= 0.80099E-03 Markov E=    -400.7567145     t=   411084.2
Qu     103599 E=     -400.7567095378 steps=  366 RMS= 0.99475E-03 Markov E=    -400.7567145     t=   411085.3
Qu     103600 E=     -389.9782996380 steps=  466 RMS= 0.99572E-03 Markov E=    -400.7567095     t=   411086.8
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     103601 E=     -389.9668013766 steps=  642 RMS= 0.94801E-03 Markov E=    -400.7567095     t=   411089.4
Qu     103602 E=     -384.5495511507 steps=  662 RMS= 0.84613E-03 Markov E=    -400.7567095     t=   411092.0
Qu     103603 E=     -390.9794786001 steps=  457 RMS= 0.86232E-03 Markov E=    -400.7567095     t=   411093.6
Qu     103604 E=     -400.7567001218 steps=  378 RMS= 0.79646E-03 Markov E=    -400.7567095     t=   411094.7
Qu     103605 E=     -388.9012388030 steps=  463 RMS= 0.95313E-03 Markov E=    -400.7567001     t=   411096.2
Qu     103606 E=     -378.1521490569 steps=  463 RMS= 0.79058E-03 Markov E=    -400.7567001     t=   411097.8
Qu     103607 E=     -390.5757962958 steps=  524 RMS= 0.87030E-03 Markov E=    -400.7567001     t=   411099.6
Qu     103608 E=     -385.7833637949 steps=  486 RMS= 0.88399E-03 Markov E=    -400.7567001     t=   411101.3
Qu     103609 E=     -400.7566798255 steps=  550 RMS= 0.96354E-03 Markov E=    -400.7567001     t=   411103.3
Qu     103610 E=     -400.1644798522 steps=  876 RMS= 0.95213E-03 Markov E=    -400.7566798     t=   411107.1
Qu     103611 E=     -378.1007345366 steps=  595 RMS= 0.83503E-03 Markov E=    -400.1644799     t=   411109.3
Qu     103612 E=     -400.7378140965 steps=  476 RMS= 0.90719E-03 Markov E=    -400.1644799     t=   411110.9
Qu     103613 E=     -382.4591497825 steps=  524 RMS= 0.76957E-03 Markov E=    -400.7378141     t=   411112.7
Qu     103614 E=     -398.3981147083 steps=  381 RMS= 0.91708E-03 Markov E=    -400.7378141     t=   411113.8
Qu     103615 E=     -379.9939354487 steps=  775 RMS= 0.95513E-03 Markov E=    -400.7378141     t=   411117.0
Qu     103616 E=     -389.8252859503 steps=  396 RMS= 0.88762E-03 Markov E=    -400.7378141     t=   411118.2
Qu     103617 E=     -397.5427461388 steps=  491 RMS= 0.78298E-03 Markov E=    -400.7378141     t=   411119.9
Qu     103618 E=     -394.3829228054 steps=  634 RMS= 0.94417E-03 Markov E=    -400.7378141     t=   411122.4
Qu     103619 E=     -398.1715100430 steps=  401 RMS= 0.97216E-03 Markov E=    -400.7378141     t=   411123.6
Qu     103620 E=     -389.2578813971 steps=  578 RMS= 0.92018E-03 Markov E=    -400.7378141     t=   411125.4
Qu     103621 E=     -400.7378026079 steps=  498 RMS= 0.90736E-03 Markov E=    -400.7378141     t=   411126.9
Qu     103622 E=     -384.3443763478 steps=  510 RMS= 0.92565E-03 Markov E=    -400.7378026     t=   411128.4
WARNING - Quench  103623  did not converge
Qu     103623 E=   972356.2688651632 steps=10000 RMS=  2.1524     Markov E=    -400.7378026     t=   411173.0
Qu     103624 E=   147660.4517169320 steps= 4128 RMS= 0.96955E-03 Markov E=    -400.7378026     t=   411195.6
Qu     103625 E=     -390.9293683661 steps= 1267 RMS= 0.86927E-03 Markov E=    -400.7378026     t=   411201.3
WARNING - Quench  103626  did not converge
Qu     103626 E=  1048097.6659817400 steps=10000 RMS= 0.37029     Markov E=    -400.7378026     t=   411255.8
Qu     103627 E=     -387.4733056121 steps=  857 RMS= 0.49445E-03 Markov E=    -400.7378026     t=   411259.4
Qu     103628 E=     -390.9458239672 steps=  576 RMS= 0.96897E-03 Markov E=    -400.7378026     t=   411261.5
Qu     103629 E=     -381.4149172354 steps=  561 RMS= 0.71212E-03 Markov E=    -400.7378026     t=   411263.6
Qu     103630 E=     -400.2998642543 steps=  340 RMS= 0.98256E-03 Markov E=    -400.7378026     t=   411264.5
Qu     103631 E=     -388.4955758848 steps=  837 RMS= 0.92529E-03 Markov E=    -400.2998643     t=   411268.2
Qu     103632 E=     -388.9465255147 steps=  785 RMS= 0.38842E-03 Markov E=    -400.2998643     t=   411271.4
Qu     103633 E=     -394.7773780875 steps=  584 RMS= 0.81360E-03 Markov E=    -400.2998643     t=   411273.6
Qu     103634 E=     -400.2998747306 steps=  476 RMS= 0.96388E-03 Markov E=    -400.2998643     t=   411275.2
Qu     103635 E=     -381.5768400264 steps=  731 RMS= 0.99887E-03 Markov E=    -400.2998747     t=   411278.2
Qu     103636 E=     -395.4036870130 steps=  750 RMS= 0.97261E-03 Markov E=    -400.2998747     t=   411281.3
Qu     103637 E=     -387.6507012657 steps= 1002 RMS= 0.69470E-03 Markov E=    -400.2998747     t=   411285.8
Qu     103638 E=     -390.1116890249 steps= 1385 RMS= 0.95097E-03 Markov E=    -400.2998747     t=   411292.4
Qu     103639 E=     -391.5753353297 steps=  364 RMS= 0.96397E-03 Markov E=    -400.2998747     t=   411293.4
WARNING - Quench  103640  did not converge
Qu     103640 E=  1050094.9534375970 steps=10000 RMS=  1.6946     Markov E=    -400.2998747     t=   411347.1
Qu     103641 E=     -385.2860402030 steps=  434 RMS= 0.98848E-03 Markov E=    -400.2998747     t=   411348.4
Qu     103642 E=     -400.2998832934 steps=  447 RMS= 0.87938E-03 Markov E=    -400.2998747     t=   411349.8
Qu     103643 E=     -389.7418358323 steps=  689 RMS= 0.82672E-03 Markov E=    -400.2998833     t=   411352.5
Qu     103644 E=     -390.9097040290 steps=  570 RMS= 0.94499E-03 Markov E=    -400.2998833     t=   411354.6
Qu     103645 E=     -383.5219130285 steps=  714 RMS= 0.96541E-03 Markov E=    -400.2998833     t=   411357.4
Qu     103646 E=     -383.4510729879 steps=  577 RMS= 0.90215E-03 Markov E=    -400.2998833     t=   411359.5
Qu     103647 E=     -382.5475818943 steps=  587 RMS= 0.95580E-03 Markov E=    -400.2998833     t=   411361.7
Qu     103648 E=     -400.2998826938 steps=  673 RMS= 0.78432E-03 Markov E=    -400.2998833     t=   411364.4
Qu     103649 E=     -390.7833002710 steps=  836 RMS= 0.98279E-03 Markov E=    -400.2998827     t=   411368.0
Qu     103650 E=     -400.2998071800 steps=  272 RMS= 0.92572E-03 Markov E=    -400.2998827     t=   411368.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     103651 E=     -385.8151353381 steps=  934 RMS= 0.74536E-03 Markov E=    -400.2998072     t=   411372.6
Qu     103652 E=     -388.1272475264 steps=  478 RMS= 0.84151E-03 Markov E=    -400.2998072     t=   411374.2
Qu     103653 E=     -393.0866543105 steps=  731 RMS= 0.90865E-03 Markov E=    -400.2998072     t=   411377.1
Qu     103654 E=     -390.1316026357 steps=  717 RMS= 0.90097E-03 Markov E=    -400.2998072     t=   411380.0
Qu     103655 E=     -400.2998789157 steps=  699 RMS= 0.99442E-03 Markov E=    -400.2998072     t=   411382.8
Qu     103656 E=     -387.4216499115 steps=  779 RMS= 0.93574E-03 Markov E=    -400.2998789     t=   411386.0
Qu     103657 E=     -392.6789026119 steps=  417 RMS= 0.93655E-03 Markov E=    -400.2998789     t=   411387.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103658  did not converge
Qu     103658 E=  1014866.6957546860 steps= 6544 RMS= 0.12706E-01 Markov E=    -400.2998789     t=   411423.6
Qu     103659 E=     -375.9883177692 steps= 1162 RMS= 0.88327E-03 Markov E=    -400.2998789     t=   411429.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103660  did not converge
Qu     103660 E=     -385.5019281034 steps=  990 RMS= 0.39754E-01 Markov E=    -400.2998789     t=   411433.6
Qu     103661 E=     -389.3975401614 steps=  979 RMS= 0.86194E-03 Markov E=    -400.2998789     t=   411438.0
Qu     103662 E=     -400.2998760171 steps=  467 RMS= 0.96743E-03 Markov E=    -400.2998789     t=   411439.5
Qu     103663 E=     -400.9066718372 steps=  663 RMS= 0.64948E-03 Markov E=    -400.2998760     t=   411442.2
Qu     103664 E=     -400.9600554236 steps=  460 RMS= 0.98616E-03 Markov E=    -400.9066718     t=   411443.7
Qu     103665 E=     -389.9667822768 steps=  689 RMS= 0.86174E-03 Markov E=    -400.9600554     t=   411446.4
Qu     103666 E=     -400.9600859455 steps=  355 RMS= 0.99670E-03 Markov E=    -400.9600554     t=   411447.4
Qu     103667 E=     -390.6899177315 steps=  715 RMS= 0.98146E-03 Markov E=    -400.9600859     t=   411450.2
Qu     103668 E=     -400.9600722054 steps=  360 RMS= 0.82298E-03 Markov E=    -400.9600859     t=   411451.3
Qu     103669 E=     -390.6985668387 steps=  630 RMS= 0.97658E-03 Markov E=    -400.9600722     t=   411453.7
Qu     103670 E=     -391.4696044143 steps=  831 RMS= 0.78396E-03 Markov E=    -400.9600722     t=   411457.1
Qu     103671 E=     -400.1432858763 steps=  454 RMS= 0.97876E-03 Markov E=    -400.9600722     t=   411458.6
Qu     103672 E=     -380.8456723450 steps=  658 RMS= 0.96075E-03 Markov E=    -400.9600722     t=   411461.0
Qu     103673 E=     -396.5624908593 steps=  484 RMS= 0.99749E-03 Markov E=    -400.9600722     t=   411462.6
Qu     103674 E=     -389.3629062743 steps=  925 RMS= 0.79250E-03 Markov E=    -400.9600722     t=   411466.5
Qu     103675 E=     -392.9247293777 steps=  361 RMS= 0.78441E-03 Markov E=    -400.9600722     t=   411467.6
Qu     103676 E=     -387.8931349258 steps=  703 RMS= 0.63624E-03 Markov E=    -400.9600722     t=   411470.4
Qu     103677 E=     -391.5035331063 steps=  814 RMS= 0.92234E-03 Markov E=    -400.9600722     t=   411473.7
Qu     103678 E=     -400.1286239215 steps=  401 RMS= 0.84724E-03 Markov E=    -400.9600722     t=   411474.8
Qu     103679 E=     1565.8592153534 steps=  665 RMS= 0.63771E-03 Markov E=    -400.9600722     t=   411477.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103680  did not converge
Qu     103680 E=     -400.3099493105 steps=  981 RMS= 0.57532E-01 Markov E=    -400.9600722     t=   411481.9
Qu     103681 E=     -391.6933159601 steps=  646 RMS= 0.91429E-03 Markov E=    -400.3099493     t=   411484.4
Qu     103682 E=     -384.8441364147 steps=  699 RMS= 0.54450E-03 Markov E=    -400.3099493     t=   411487.1
Qu     103683 E=     -400.3158321320 steps=  766 RMS= 0.76028E-03 Markov E=    -400.3099493     t=   411490.2
Qu     103684 E=     -389.7436499693 steps=  567 RMS= 0.99711E-03 Markov E=    -400.3158321     t=   411492.2
Qu     103685 E=     -402.9276059458 steps=  875 RMS= 0.78016E-03 Markov E=    -400.3158321     t=   411495.9
Qu     103686 E=     -402.9275924808 steps=  377 RMS= 0.76207E-03 Markov E=    -402.9276059     t=   411497.0
Qu     103687 E=     -397.4358621738 steps=  628 RMS= 0.96254E-03 Markov E=    -402.9275925     t=   411499.4
Qu     103688 E=   148757.7768520414 steps= 4385 RMS= 0.88977E-03 Markov E=    -402.9275925     t=   411522.9
Qu     103689 E=     -389.8552382890 steps=  907 RMS= 0.93410E-03 Markov E=    -402.9275925     t=   411526.7
Qu     103690 E=     -388.4337143817 steps=  614 RMS= 0.94896E-03 Markov E=    -402.9275925     t=   411529.0
Qu     103691 E=     -382.0997906683 steps=  579 RMS= 0.71217E-03 Markov E=    -402.9275925     t=   411531.0
Qu     103692 E=     -381.4077429755 steps=  885 RMS= 0.95841E-03 Markov E=    -402.9275925     t=   411534.7
Qu     103693 E=     -388.5466653870 steps=  706 RMS= 0.80424E-03 Markov E=    -402.9275925     t=   411537.5
Qu     103694 E=     -402.9276222041 steps=  498 RMS= 0.79997E-03 Markov E=    -402.9275925     t=   411539.2
Qu     103695 E=     -383.8884683571 steps=  616 RMS= 0.89745E-03 Markov E=    -402.9276222     t=   411541.4
Qu     103696 E=     -389.7861755551 steps= 1362 RMS= 0.83795E-03 Markov E=    -402.9276222     t=   411547.5
Qu     103697 E=     -384.1483847478 steps=  707 RMS= 0.74893E-03 Markov E=    -402.9276222     t=   411550.2
Qu     103698 E=     -402.9275909836 steps=  412 RMS= 0.88417E-03 Markov E=    -402.9276222     t=   411551.4
Qu     103699 E=     -402.9275781075 steps=  456 RMS= 0.91085E-03 Markov E=    -402.9275910     t=   411552.8
Qu     103700 E=     -391.5149574253 steps=  649 RMS= 0.86465E-03 Markov E=    -402.9275781     t=   411555.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     103701 E=     -392.7611015720 steps=  648 RMS= 0.86650E-03 Markov E=    -402.9275781     t=   411557.8
Qu     103702 E=     -402.9275862515 steps=  298 RMS= 0.96997E-03 Markov E=    -402.9275781     t=   411558.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103703  did not converge
Qu     103703 E=   149713.9293071544 steps=  974 RMS=  3.4868     Markov E=    -402.9275863     t=   411563.0
Qu     103704 E=     -391.5148472383 steps=  418 RMS= 0.94901E-03 Markov E=    -402.9275863     t=   411564.2
Qu     103705 E=     -396.9376032304 steps=  462 RMS= 0.95456E-03 Markov E=    -402.9275863     t=   411565.7
Qu     103706 E=     -393.5998511525 steps=  416 RMS= 0.92761E-03 Markov E=    -402.9275863     t=   411566.9
Qu     103707 E=     -402.9275762236 steps=  306 RMS= 0.99031E-03 Markov E=    -402.9275863     t=   411567.7
Qu     103708 E=     -396.4079748922 steps=  695 RMS= 0.96694E-03 Markov E=    -402.9275762     t=   411570.5
Qu     103709 E=     -392.8609700836 steps=  583 RMS= 0.73186E-03 Markov E=    -402.9275762     t=   411572.5
Qu     103710 E=     -402.9276043504 steps=  366 RMS= 0.77031E-03 Markov E=    -402.9275762     t=   411573.6
Qu     103711 E=     -383.7964768752 steps=  833 RMS= 0.99270E-03 Markov E=    -402.9276044     t=   411577.0
Qu     103712 E=     -392.8619632134 steps=  618 RMS= 0.87273E-03 Markov E=    -402.9276044     t=   411579.3
Qu     103713 E=     -389.6474879356 steps=  683 RMS= 0.84945E-03 Markov E=    -402.9276044     t=   411582.0
Qu     103714 E=     -398.9211697769 steps=  743 RMS= 0.79113E-03 Markov E=    -402.9276044     t=   411585.1
Qu     103715 E=     -403.9553805732 steps=  488 RMS= 0.92782E-03 Markov E=    -402.9276044     t=   411586.7
Qu     103716 E=     -393.9407601596 steps=  522 RMS= 0.79170E-03 Markov E=    -403.9553806     t=   411588.5
Qu     103717 E=     -394.9402742642 steps=  539 RMS= 0.92073E-03 Markov E=    -403.9553806     t=   411590.4
Qu     103718 E=     3280.0106826541 steps=  855 RMS= 0.90994E-03 Markov E=    -403.9553806     t=   411594.0
Qu     103719 E=     -397.5582261094 steps=  670 RMS= 0.70462E-03 Markov E=    -403.9553806     t=   411596.7
Qu     103720 E=     3315.2911103462 steps=  644 RMS= 0.90138E-03 Markov E=    -403.9553806     t=   411599.1
Qu     103721 E=     -383.4381696437 steps=  719 RMS= 0.87252E-03 Markov E=    -403.9553806     t=   411602.0
Qu     103722 E=     -391.0349648936 steps=  735 RMS= 0.75233E-03 Markov E=    -403.9553806     t=   411604.8
Qu     103723 E=     -403.9553182189 steps=  397 RMS= 0.99398E-03 Markov E=    -403.9553806     t=   411606.0
Qu     103724 E=     -392.1969070463 steps=  525 RMS= 0.98227E-03 Markov E=    -403.9553182     t=   411607.8
Qu     103725 E=     -398.0315357796 steps=  467 RMS= 0.92791E-03 Markov E=    -403.9553182     t=   411609.3
Qu     103726 E=     -394.6223686294 steps=  663 RMS= 0.71449E-03 Markov E=    -398.0315358     t=   411611.9
Qu     103727 E=     -398.2049806790 steps=  454 RMS= 0.95954E-03 Markov E=    -398.0315358     t=   411613.3
Qu     103728 E=     -393.9407697527 steps=  594 RMS= 0.96910E-03 Markov E=    -398.2049807     t=   411615.5
Qu     103729 E=     -398.0315718267 steps=  628 RMS= 0.94044E-03 Markov E=    -398.2049807     t=   411617.8
Qu     103730 E=     -398.0315269313 steps=  391 RMS= 0.91738E-03 Markov E=    -398.0315718     t=   411619.0
Qu     103731 E=     -383.4459408672 steps=  871 RMS= 0.92511E-03 Markov E=    -398.0315269     t=   411622.6
Qu     103732 E=     -392.5411590297 steps=  555 RMS= 0.86657E-03 Markov E=    -398.0315269     t=   411624.5
Qu     103733 E=     -403.9554061740 steps=  606 RMS= 0.97367E-03 Markov E=    -398.0315269     t=   411626.8
Qu     103734 E=     -385.5759676703 steps=  904 RMS= 0.90319E-03 Markov E=    -403.9554062     t=   411630.5
Qu     103735 E=     -390.3312402865 steps=  807 RMS= 0.64372E-03 Markov E=    -403.9554062     t=   411633.8
Qu     103736 E=     2091.7197178556 steps=  638 RMS= 0.84246E-03 Markov E=    -403.9554062     t=   411636.2
Qu     103737 E=     -387.0649072564 steps= 1099 RMS= 0.84317E-03 Markov E=    -403.9554062     t=   411641.0
Qu     103738 E=     -389.5548218691 steps=  481 RMS= 0.93473E-03 Markov E=    -403.9554062     t=   411642.6
Qu     103739 E=     -390.9994388348 steps=  659 RMS= 0.92245E-03 Markov E=    -403.9554062     t=   411645.0
Qu     103740 E=     -390.7160212889 steps=  621 RMS= 0.94111E-03 Markov E=    -403.9554062     t=   411647.4
Qu     103741 E=     -391.4471943323 steps=  743 RMS= 0.99985E-03 Markov E=    -403.9554062     t=   411650.3
Qu     103742 E=     -393.3905105062 steps=  468 RMS= 0.98434E-03 Markov E=    -403.9554062     t=   411651.8
Qu     103743 E=     -403.9553738874 steps=  347 RMS= 0.87430E-03 Markov E=    -403.9554062     t=   411652.8
Qu     103744 E=     -391.7567641246 steps=  756 RMS= 0.91087E-03 Markov E=    -403.9553739     t=   411655.8
Qu     103745 E=     -390.0264026927 steps=  651 RMS= 0.76879E-03 Markov E=    -403.9553739     t=   411658.3
Qu     103746 E=     -387.7998450581 steps= 1281 RMS= 0.91537E-03 Markov E=    -403.9553739     t=   411663.9
Qu     103747 E=     -394.9574000518 steps=  420 RMS= 0.90054E-03 Markov E=    -403.9553739     t=   411665.1
Qu     103748 E=     -390.9962266687 steps=  894 RMS= 0.85521E-03 Markov E=    -403.9553739     t=   411668.7
Qu     103749 E=     -404.8943750650 steps=  458 RMS= 0.92570E-03 Markov E=    -403.9553739     t=   411670.2
Qu     103750 E=     -404.8943597922 steps=  417 RMS= 0.87947E-03 Markov E=    -404.8943751     t=   411671.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     103751 E=     -391.6018788007 steps=  795 RMS= 0.90797E-03 Markov E=    -404.8943598     t=   411674.7
Qu     103752 E=     -398.2927127096 steps=  734 RMS= 0.74017E-03 Markov E=    -404.8943598     t=   411677.7
Qu     103753 E=     -391.7929772293 steps=  521 RMS= 0.78244E-03 Markov E=    -404.8943598     t=   411679.5
Qu     103754 E=     -397.2373716538 steps=  743 RMS= 0.64740E-03 Markov E=    -404.8943598     t=   411682.4
Qu     103755 E=     -387.0115593089 steps= 1173 RMS= 0.75832E-03 Markov E=    -404.8943598     t=   411687.6
Qu     103756 E=     -392.1120485824 steps=  506 RMS= 0.91108E-03 Markov E=    -404.8943598     t=   411689.3
Qu     103757 E=     -399.1760372576 steps=  457 RMS= 0.94677E-03 Markov E=    -404.8943598     t=   411690.8
Qu     103758 E=     -404.3860101367 steps=  417 RMS= 0.73781E-03 Markov E=    -404.8943598     t=   411692.0
Qu     103759 E=     -391.7566740844 steps=  701 RMS= 0.99033E-03 Markov E=    -404.8943598     t=   411694.8
WARNING - Quench  103760  did not converge
Qu     103760 E=   403143.8021599316 steps=10000 RMS= 0.26057     Markov E=    -404.8943598     t=   411748.9
Qu     103761 E=     -393.1848411567 steps=  671 RMS= 0.96830E-03 Markov E=    -404.8943598     t=   411751.5
Qu     103762 E=     -392.1120758660 steps=  696 RMS= 0.91388E-03 Markov E=    -404.8943598     t=   411754.2
Qu     103763 E=     -393.1818387068 steps= 1045 RMS= 0.89955E-03 Markov E=    -404.8943598     t=   411758.8
Qu     103764 E=     -404.4520144702 steps=  445 RMS= 0.98838E-03 Markov E=    -404.8943598     t=   411760.2
Qu     103765 E=     -394.1708528316 steps=  532 RMS= 0.94928E-03 Markov E=    -404.8943598     t=   411762.1
Qu     103766 E=     -403.9159352704 steps=  430 RMS= 0.91590E-03 Markov E=    -404.8943598     t=   411763.4
Qu     103767 E=     -400.3720764775 steps=  532 RMS= 0.97023E-03 Markov E=    -403.9159353     t=   411765.3
Qu     103768 E=     -386.0546099880 steps=  843 RMS= 0.80109E-03 Markov E=    -403.9159353     t=   411768.7
Qu     103769 E=     -394.5918514782 steps=  691 RMS= 0.89229E-03 Markov E=    -403.9159353     t=   411771.4
Qu     103770 E=     -389.3873709338 steps=  699 RMS= 0.81398E-03 Markov E=    -403.9159353     t=   411774.1
Qu     103771 E=     -398.4690839384 steps=  578 RMS= 0.74993E-03 Markov E=    -403.9159353     t=   411776.2
Qu     103772 E=   148932.2420439246 steps= 4093 RMS= 0.67128E-03 Markov E=    -403.9159353     t=   411797.6
Qu     103773 E=     -391.6076251670 steps=  592 RMS= 0.75240E-03 Markov E=    -403.9159353     t=   411799.8
Qu     103774 E=     -398.9028834568 steps=  725 RMS= 0.93591E-03 Markov E=    -403.9159353     t=   411802.6
Qu     103775 E=     -391.5304858213 steps=  605 RMS= 0.81824E-03 Markov E=    -403.9159353     t=   411804.8
Qu     103776 E=     -395.7582683402 steps=  523 RMS= 0.99771E-03 Markov E=    -403.9159353     t=   411806.7
Qu     103777 E=     -403.9159380934 steps=  602 RMS= 0.91733E-03 Markov E=    -403.9159353     t=   411808.9
Qu     103778 E=     -403.9159254104 steps=  404 RMS= 0.96325E-03 Markov E=    -403.9159381     t=   411810.1
Qu     103779 E=     -383.7624563268 steps=  830 RMS= 0.92687E-03 Markov E=    -403.9159254     t=   411813.5
Qu     103780 E=     -391.5303753057 steps=  808 RMS= 0.93916E-03 Markov E=    -403.9159254     t=   411816.9
Qu     103781 E=     -386.0689600406 steps=  618 RMS= 0.69110E-03 Markov E=    -403.9159254     t=   411819.1
Qu     103782 E=     -404.8943705372 steps=  480 RMS= 0.86319E-03 Markov E=    -403.9159254     t=   411820.7
WARNING - Quench  103783  did not converge
Qu     103783 E=  4767007.4731680130 steps=10000 RMS=  20.997     Markov E=    -404.8943705     t=   411876.0
Qu     103784 E=     2096.1557250234 steps=  490 RMS= 0.84717E-03 Markov E=    -404.8943705     t=   411877.7
Qu     103785 E=     -394.5924269491 steps=  602 RMS= 0.68513E-03 Markov E=    -404.8943705     t=   411879.9
Qu     103786 E=     -398.4012548898 steps=  688 RMS= 0.72157E-03 Markov E=    -404.8943705     t=   411882.6
Qu     103787 E=     -404.8943373985 steps=  360 RMS= 0.94826E-03 Markov E=    -404.8943705     t=   411883.6
Qu     103788 E=     -394.5918813828 steps=  692 RMS= 0.89256E-03 Markov E=    -404.8943374     t=   411886.4
Qu     103789 E=     -394.5918193004 steps=  754 RMS= 0.68194E-03 Markov E=    -404.8943374     t=   411889.4
Qu     103790 E=     -404.4538834909 steps=  426 RMS= 0.91105E-03 Markov E=    -404.8943374     t=   411890.7
Qu     103791 E=     -394.8579849728 steps=  624 RMS= 0.91641E-03 Markov E=    -404.4538835     t=   411893.1
Qu     103792 E=     -387.5181287513 steps=  796 RMS= 0.57769E-03 Markov E=    -404.4538835     t=   411896.3
Qu     103793 E=     -399.1760184461 steps=  471 RMS= 0.93165E-03 Markov E=    -404.4538835     t=   411897.9
Qu     103794 E=     -389.3303918137 steps=  996 RMS= 0.57820E-03 Markov E=    -404.4538835     t=   411902.3
Qu     103795 E=     -396.6884869080 steps=  632 RMS= 0.69207E-03 Markov E=    -404.4538835     t=   411904.7
Qu     103796 E=     -400.3758221236 steps=  488 RMS= 0.99236E-03 Markov E=    -404.4538835     t=   411906.3
Qu     103797 E=     -395.7486008036 steps=  614 RMS= 0.83082E-03 Markov E=    -404.4538835     t=   411908.5
Qu     103798 E=     -399.8777955021 steps=  727 RMS= 0.98485E-03 Markov E=    -404.4538835     t=   411911.4
Qu     103799 E=     -394.5922208484 steps=  678 RMS= 0.87032E-03 Markov E=    -404.4538835     t=   411914.0
Qu     103800 E=     -388.2619986764 steps= 1063 RMS= 0.63810E-03 Markov E=    -404.4538835     t=   411918.5
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     103801 E=     -397.8679367521 steps=  612 RMS= 0.95340E-03 Markov E=    -404.4538835     t=   411920.8
Qu     103802 E=     -384.5943669469 steps=  613 RMS= 0.86012E-03 Markov E=    -404.4538835     t=   411923.1
Qu     103803 E=     -404.4539077821 steps=  406 RMS= 0.97799E-03 Markov E=    -404.4538835     t=   411924.3
Qu     103804 E=     -391.1415411163 steps=  459 RMS= 0.95880E-03 Markov E=    -404.4539078     t=   411925.7
Qu     103805 E=     3311.0065587664 steps=  628 RMS= 0.94980E-03 Markov E=    -404.4539078     t=   411928.1
Qu     103806 E=     -404.4539135113 steps=  392 RMS= 0.68392E-03 Markov E=    -404.4539078     t=   411929.2
Qu     103807 E=     -390.0816599894 steps=  635 RMS= 0.95756E-03 Markov E=    -404.4539135     t=   411931.6
Qu     103808 E=     -393.1818738026 steps=  726 RMS= 0.78789E-03 Markov E=    -404.4539135     t=   411934.4
Qu     103809 E=     -391.5304498928 steps=  693 RMS= 0.79144E-03 Markov E=    -404.4539135     t=   411937.1
Qu     103810 E=     -386.0546080566 steps=  737 RMS= 0.72954E-03 Markov E=    -404.4539135     t=   411940.0
Qu     103811 E=     -393.1818642241 steps=  640 RMS= 0.72737E-03 Markov E=    -404.4539135     t=   411942.4
Qu     103812 E=     -391.5465593451 steps=  809 RMS= 0.95645E-03 Markov E=    -404.4539135     t=   411945.7
Qu     103813 E=     -404.4539170561 steps=  548 RMS= 0.96541E-03 Markov E=    -404.4539135     t=   411947.6
Qu     103814 E=     -393.2810821226 steps=  623 RMS= 0.74946E-03 Markov E=    -404.4539171     t=   411949.9
Qu     103815 E=     -394.7503701890 steps=  634 RMS= 0.93654E-03 Markov E=    -404.4539171     t=   411952.3
Qu     103816 E=     -391.5465501497 steps=  687 RMS= 0.93427E-03 Markov E=    -404.4539171     t=   411955.0
Qu     103817 E=     -404.3796491841 steps=  409 RMS= 0.83660E-03 Markov E=    -404.4539171     t=   411956.1
Qu     103818 E=     -394.5918204504 steps=  737 RMS= 0.96006E-03 Markov E=    -404.3796492     t=   411959.1
Qu     103819 E=     -384.0100376637 steps=  518 RMS= 0.96132E-03 Markov E=    -404.3796492     t=   411960.8
Qu     103820 E=     -392.2377311111 steps=  624 RMS= 0.88394E-03 Markov E=    -404.3796492     t=   411963.1
Qu     103821 E=     -388.2019083558 steps=  757 RMS= 0.78201E-03 Markov E=    -404.3796492     t=   411966.0
Qu     103822 E=     -394.5918759238 steps=  510 RMS= 0.74186E-03 Markov E=    -404.3796492     t=   411967.7
Qu     103823 E=     -399.1760150351 steps=  693 RMS= 0.77441E-03 Markov E=    -404.3796492     t=   411970.4
Qu     103824 E=     -399.1760482676 steps=  495 RMS= 0.93902E-03 Markov E=    -404.3796492     t=   411972.0
Qu     103825 E=     -398.9604567414 steps=  401 RMS= 0.91274E-03 Markov E=    -404.3796492     t=   411973.2
Qu     103826 E=     -392.4921729779 steps=  559 RMS= 0.98547E-03 Markov E=    -404.3796492     t=   411975.2
Qu     103827 E=     -404.3796393610 steps=  343 RMS= 0.89642E-03 Markov E=    -404.3796492     t=   411976.1
Qu     103828 E=     -387.0414301763 steps=  705 RMS= 0.80658E-03 Markov E=    -404.3796394     t=   411978.8
Qu     103829 E=     -389.5565138892 steps=  613 RMS= 0.97987E-03 Markov E=    -404.3796394     t=   411981.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103830  did not converge
Qu     103830 E=     -387.1291916582 steps=  992 RMS= 0.20838E-01 Markov E=    -404.3796394     t=   411985.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103831  did not converge
Qu     103831 E=     -392.8723718927 steps=  987 RMS= 0.29997E-02 Markov E=    -404.3796394     t=   411989.8
Qu     103832 E=     -389.4021717881 steps=  628 RMS= 0.91543E-03 Markov E=    -404.3796394     t=   411992.2
Qu     103833 E=     -399.1760460767 steps=  490 RMS= 0.77298E-03 Markov E=    -404.3796394     t=   411993.8
Qu     103834 E=     -404.3860152071 steps=  562 RMS= 0.92681E-03 Markov E=    -404.3796394     t=   411995.8
Qu     103835 E=     -394.1569951497 steps=  650 RMS= 0.88974E-03 Markov E=    -404.3860152     t=   411998.3
Qu     103836 E=     -386.8366636673 steps=  702 RMS= 0.97610E-03 Markov E=    -404.3860152     t=   412000.9
Qu     103837 E=     -398.5738731911 steps=  597 RMS= 0.68988E-03 Markov E=    -404.3860152     t=   412003.1
Qu     103838 E=     -393.2809903493 steps=  470 RMS= 0.95098E-03 Markov E=    -404.3860152     t=   412004.6
Qu     103839 E=     -391.4073729319 steps=  617 RMS= 0.97797E-03 Markov E=    -404.3860152     t=   412006.9
Qu     103840 E=     -404.3860100249 steps=  431 RMS= 0.89510E-03 Markov E=    -404.3860152     t=   412008.2
Qu     103841 E=     -388.0723143693 steps=  698 RMS= 0.97794E-03 Markov E=    -404.3860100     t=   412011.0
Qu     103842 E=     -391.4074009149 steps=  666 RMS= 0.80621E-03 Markov E=    -404.3860100     t=   412013.6
Qu     103843 E=     3273.0560640551 steps=  603 RMS= 0.93630E-03 Markov E=    -404.3860100     t=   412015.9
Qu     103844 E=     -403.9202072892 steps=  458 RMS= 0.99516E-03 Markov E=    -404.3860100     t=   412017.3
Qu     103845 E=     -392.0726798064 steps= 1206 RMS= 0.96129E-03 Markov E=    -403.9202073     t=   412022.8
Qu     103846 E=     -398.7205189350 steps=  493 RMS= 0.98145E-03 Markov E=    -403.9202073     t=   412024.4
Qu     103847 E=     -385.7931164615 steps=  612 RMS= 0.88717E-03 Markov E=    -403.9202073     t=   412026.6
Qu     103848 E=     -387.1681951213 steps=  680 RMS= 0.45252E-03 Markov E=    -403.9202073     t=   412029.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103849  did not converge
Qu     103849 E=  1069280.6780369010 steps= 7619 RMS= 0.64527E-02 Markov E=    -403.9202073     t=   412070.9
Qu     103850 E=     -403.9835333441 steps=  461 RMS= 0.93749E-03 Markov E=    -403.9202073     t=   412072.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     103851 E=     -404.0252455200 steps=  581 RMS= 0.89151E-03 Markov E=    -403.9835333     t=   412074.4
WARNING - Quench  103852  did not converge
Qu     103852 E=  2424902.2977101310 steps=10000 RMS=  3.4959     Markov E=    -404.0252455     t=   412129.2
Qu     103853 E=     -391.1365224016 steps=  720 RMS= 0.54900E-03 Markov E=    -404.0252455     t=   412132.1
Qu     103854 E=     3274.9948552767 steps=  973 RMS= 0.99043E-03 Markov E=    -404.0252455     t=   412136.4
Qu     103855 E=     -404.0251935075 steps=  322 RMS= 0.86134E-03 Markov E=    -404.0252455     t=   412137.2
Qu     103856 E=     -388.1895288572 steps=  422 RMS= 0.95065E-03 Markov E=    -404.0251935     t=   412138.5
Qu     103857 E=     -399.5734209036 steps=  801 RMS= 0.88161E-03 Markov E=    -404.0251935     t=   412141.8
WARNING - Quench  103858  did not converge
Qu     103858 E=  1465697.2590325840 steps=10000 RMS=  3.1071     Markov E=    -404.0251935     t=   412195.8
Qu     103859 E=     -390.1468696146 steps=  435 RMS= 0.84152E-03 Markov E=    -404.0251935     t=   412197.2
Qu     103860 E=     -403.6070258216 steps=  507 RMS= 0.96507E-03 Markov E=    -404.0251935     t=   412198.9
Qu     103861 E=     -388.9937850316 steps=  720 RMS= 0.94546E-03 Markov E=    -404.0251935     t=   412201.8
Qu     103862 E=     2095.3445985550 steps=  730 RMS= 0.93638E-03 Markov E=    -404.0251935     t=   412204.6
Qu     103863 E=     -389.1930009322 steps=  669 RMS= 0.96661E-03 Markov E=    -404.0251935     t=   412207.2
Qu     103864 E=     -393.5961323027 steps=  711 RMS= 0.83706E-03 Markov E=    -404.0251935     t=   412210.1
Qu     103865 E=     -372.6788611482 steps= 1057 RMS= 0.63966E-03 Markov E=    -404.0251935     t=   412214.8
Qu     103866 E=     -388.8757470582 steps=  683 RMS= 0.81465E-03 Markov E=    -404.0251935     t=   412217.6
Qu     103867 E=     -404.0252234211 steps=  434 RMS= 0.86440E-03 Markov E=    -404.0251935     t=   412218.9
Qu     103868 E=     -398.2662874777 steps=  550 RMS= 0.87431E-03 Markov E=    -404.0252234     t=   412220.8
Qu     103869 E=     -391.5573126771 steps=  763 RMS= 0.99773E-03 Markov E=    -404.0252234     t=   412223.9
Qu     103870 E=     -398.2662337817 steps=  446 RMS= 0.85350E-03 Markov E=    -404.0252234     t=   412225.2
Qu     103871 E=     -391.9027118773 steps=  811 RMS= 0.73515E-03 Markov E=    -404.0252234     t=   412228.5
Qu     103872 E=     -396.3335340656 steps=  481 RMS= 0.79257E-03 Markov E=    -404.0252234     t=   412230.0
Qu     103873 E=     -390.1857531344 steps=  702 RMS= 0.92359E-03 Markov E=    -404.0252234     t=   412232.8
Qu     103874 E=     -393.6874265359 steps=  736 RMS= 0.76121E-03 Markov E=    -404.0252234     t=   412235.8
Qu     103875 E=     -404.0252173501 steps=  437 RMS= 0.87633E-03 Markov E=    -404.0252234     t=   412237.2
Qu     103876 E=     -393.6874228097 steps=  541 RMS= 0.73748E-03 Markov E=    -404.0252174     t=   412239.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103877  did not converge
Qu     103877 E=  1459124.1087822560 steps= 6906 RMS= 0.23022E-01 Markov E=    -404.0252174     t=   412276.8
Qu     103878 E=     -398.2662211760 steps=  479 RMS= 0.96985E-03 Markov E=    -404.0252174     t=   412278.3
Qu     103879 E=     -404.0258028229 steps=  633 RMS= 0.95773E-03 Markov E=    -404.0252174     t=   412280.7
Qu     103880 E=     -404.0252068711 steps=  376 RMS= 0.71075E-03 Markov E=    -404.0258028     t=   412281.8
Qu     103881 E=     -392.0378876953 steps=  544 RMS= 0.83435E-03 Markov E=    -404.0252069     t=   412283.8
Qu     103882 E=     -390.9387522144 steps=  754 RMS= 0.98386E-03 Markov E=    -404.0252069     t=   412286.9
Qu     103883 E=     2091.6964795590 steps=  555 RMS= 0.84653E-03 Markov E=    -404.0252069     t=   412288.9
Qu     103884 E=     -399.7248286245 steps=  440 RMS= 0.88918E-03 Markov E=    -404.0252069     t=   412290.3
Qu     103885 E=     -390.8703465918 steps=  721 RMS= 0.87236E-03 Markov E=    -404.0252069     t=   412293.3
Qu     103886 E=     -404.0252078818 steps=  461 RMS= 0.86271E-03 Markov E=    -404.0252069     t=   412294.7
Qu     103887 E=     -392.7598622676 steps=  514 RMS= 0.71351E-03 Markov E=    -404.0252079     t=   412296.5
Qu     103888 E=     -387.8450976082 steps=  943 RMS= 0.95482E-03 Markov E=    -404.0252079     t=   412300.5
Qu     103889 E=     -391.9528043562 steps=  685 RMS= 0.91986E-03 Markov E=    -404.0252079     t=   412303.1
Qu     103890 E=     3286.0080564181 steps=  986 RMS= 0.67864E-03 Markov E=    -404.0252079     t=   412307.4
Qu     103891 E=     -390.1562803659 steps=  857 RMS= 0.71301E-03 Markov E=    -404.0252079     t=   412311.0
Qu     103892 E=     -391.8712878015 steps=  519 RMS= 0.68537E-03 Markov E=    -404.0252079     t=   412312.7
Qu     103893 E=     -386.6916437494 steps=  831 RMS= 0.86243E-03 Markov E=    -404.0252079     t=   412316.1
Qu     103894 E=     -396.4505863146 steps=  596 RMS= 0.90263E-03 Markov E=    -404.0252079     t=   412318.3
Qu     103895 E=     -392.3432188853 steps=  757 RMS= 0.80469E-03 Markov E=    -404.0252079     t=   412321.4
Qu     103896 E=     -388.9880960989 steps=  535 RMS= 0.99957E-03 Markov E=    -404.0252079     t=   412323.2
Qu     103897 E=     3309.4498692304 steps=  548 RMS= 0.93011E-03 Markov E=    -404.0252079     t=   412325.2
Qu     103898 E=     -390.8648900618 steps=  798 RMS= 0.53772E-03 Markov E=    -404.0252079     t=   412328.5
Qu     103899 E=     -398.2662565467 steps=  663 RMS= 0.65337E-03 Markov E=    -404.0252079     t=   412331.0
Qu     103900 E=     -396.2155233690 steps=  649 RMS= 0.63160E-03 Markov E=    -404.0252079     t=   412333.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     103901 E=     -396.1417626381 steps=  765 RMS= 0.87668E-03 Markov E=    -404.0252079     t=   412336.5
Qu     103902 E=     -392.5687802596 steps=  647 RMS= 0.81771E-03 Markov E=    -404.0252079     t=   412339.0
Qu     103903 E=     -395.3170468175 steps=  541 RMS= 0.85985E-03 Markov E=    -404.0252079     t=   412341.0
Qu     103904 E=     -390.1490617264 steps=  570 RMS= 0.65959E-03 Markov E=    -404.0252079     t=   412343.0
Qu     103905 E=     -398.2662656423 steps=  759 RMS= 0.99533E-03 Markov E=    -404.0252079     t=   412346.2
Qu     103906 E=     -404.0252044502 steps=  468 RMS= 0.99316E-03 Markov E=    -404.0252079     t=   412347.7
Qu     103907 E=     -391.6169487231 steps=  891 RMS= 0.70614E-03 Markov E=    -404.0252045     t=   412351.6
Qu     103908 E=     -393.6873821695 steps=  693 RMS= 0.70506E-03 Markov E=    -404.0252045     t=   412354.3
Qu     103909 E=     -384.5175744168 steps=  575 RMS= 0.99094E-03 Markov E=    -404.0252045     t=   412356.4
Qu     103910 E=     -391.4987076611 steps=  600 RMS= 0.78198E-03 Markov E=    -404.0252045     t=   412358.7
Qu     103911 E=     -404.0252151520 steps=  385 RMS= 0.89649E-03 Markov E=    -404.0252045     t=   412359.8
Qu     103912 E=     -391.8942803609 steps=  663 RMS= 0.86207E-03 Markov E=    -404.0252152     t=   412362.4
Qu     103913 E=     -397.5948869416 steps=  646 RMS= 0.78104E-03 Markov E=    -404.0252152     t=   412364.9
Qu     103914 E=     -393.6873713407 steps=  535 RMS= 0.87393E-03 Markov E=    -404.0252152     t=   412366.8
Qu     103915 E=     -397.5935937752 steps=  556 RMS= 0.75913E-03 Markov E=    -404.0252152     t=   412368.7
Qu     103916 E=     -390.1488461889 steps=  690 RMS= 0.95429E-03 Markov E=    -404.0252152     t=   412371.4
Qu     103917 E=     -404.0252224675 steps=  454 RMS= 0.74469E-03 Markov E=    -404.0252152     t=   412372.9
Qu     103918 E=     -403.1208439186 steps=  356 RMS= 0.70255E-03 Markov E=    -404.0252225     t=   412373.9
Qu     103919 E=     -403.7923614808 steps=  550 RMS= 0.92697E-03 Markov E=    -404.0252225     t=   412375.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103920  did not converge
Qu     103920 E=     -381.0724398483 steps=  990 RMS= 0.11033E-01 Markov E=    -403.7923615     t=   412380.5
Qu     103921 E=     -390.7617966717 steps=  607 RMS= 0.90578E-03 Markov E=    -403.7923615     t=   412382.8
Qu     103922 E=     -403.7923543237 steps=  410 RMS= 0.90762E-03 Markov E=    -403.7923615     t=   412384.0
Qu     103923 E=     -395.0674891128 steps=  559 RMS= 0.90255E-03 Markov E=    -403.7923543     t=   412386.0
Qu     103924 E=     -403.7923189661 steps=  364 RMS= 0.92586E-03 Markov E=    -403.7923543     t=   412387.1
Qu     103925 E=     -397.7376462833 steps=  915 RMS= 0.72386E-03 Markov E=    -403.7923190     t=   412391.0
Qu     103926 E=     2967.9721041672 steps=  791 RMS= 0.83354E-03 Markov E=    -403.7923190     t=   412394.3
Qu     103927 E=     -396.1232311881 steps=  811 RMS= 0.73561E-03 Markov E=    -403.7923190     t=   412397.6
Qu     103928 E=     -403.5885029190 steps=  488 RMS= 0.78878E-03 Markov E=    -403.7923190     t=   412399.1
Qu     103929 E=     -398.4261322412 steps=  482 RMS= 0.99218E-03 Markov E=    -403.7923190     t=   412400.7
Qu     103930 E=     -398.4255801294 steps=  425 RMS= 0.96421E-03 Markov E=    -398.4261322     t=   412402.0
Qu     103931 E=     -398.3590751437 steps=  579 RMS= 0.86002E-03 Markov E=    -398.4255801     t=   412404.1
Qu     103932 E=     -398.3590519195 steps=  470 RMS= 0.82172E-03 Markov E=    -398.3590751     t=   412405.7
Qu     103933 E=     -398.3589719691 steps=  443 RMS= 0.74922E-03 Markov E=    -398.3590519     t=   412407.0
Qu     103934 E=     -395.0674837725 steps=  976 RMS= 0.78893E-03 Markov E=    -398.3589720     t=   412411.3
Qu     103935 E=     -391.8942627248 steps=  697 RMS= 0.87575E-03 Markov E=    -398.3589720     t=   412414.0
Qu     103936 E=     -403.5473911184 steps=  520 RMS= 0.95228E-03 Markov E=    -398.3589720     t=   412415.8
Qu     103937 E=     -398.3590730392 steps=  553 RMS= 0.80253E-03 Markov E=    -403.5473911     t=   412417.8
Qu     103938 E=     -398.3590301290 steps=  523 RMS= 0.91329E-03 Markov E=    -403.5473911     t=   412419.6
Qu     103939 E=     -392.6465007622 steps=  723 RMS= 0.84291E-03 Markov E=    -398.3590301     t=   412422.4
Qu     103940 E=     -398.4261045202 steps=  484 RMS= 0.89031E-03 Markov E=    -398.3590301     t=   412424.0
Qu     103941 E=     -395.0674777861 steps=  558 RMS= 0.90656E-03 Markov E=    -398.4261045     t=   412426.0
Qu     103942 E=     -395.2510643874 steps=  465 RMS= 0.68927E-03 Markov E=    -398.4261045     t=   412427.5
Qu     103943 E=     -395.0697491049 steps=  706 RMS= 0.97657E-03 Markov E=    -398.4261045     t=   412430.3
Qu     103944 E=     -395.0674822886 steps= 1085 RMS= 0.93391E-03 Markov E=    -398.4261045     t=   412435.1
Qu     103945 E=     -398.3590892209 steps=  554 RMS= 0.79842E-03 Markov E=    -398.4261045     t=   412437.1
Qu     103946 E=     -403.5883262718 steps=  622 RMS= 0.87301E-03 Markov E=    -398.3590892     t=   412439.5
Qu     103947 E=     -394.9305102599 steps=  590 RMS= 0.86042E-03 Markov E=    -403.5883263     t=   412441.7
Qu     103948 E=     -395.0673425618 steps=  777 RMS= 0.99565E-03 Markov E=    -403.5883263     t=   412444.9
Qu     103949 E=     -395.0676038990 steps=  847 RMS= 0.72441E-03 Markov E=    -403.5883263     t=   412448.4
Qu     103950 E=     -403.5883845129 steps=  625 RMS= 0.89628E-03 Markov E=    -403.5883263     t=   412450.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     103951 E=     -392.7680225764 steps=  579 RMS= 0.96239E-03 Markov E=    -403.5883845     t=   412452.9
Qu     103952 E=     -399.1694187363 steps=  762 RMS= 0.95846E-03 Markov E=    -403.5883845     t=   412456.0
Qu     103953 E=     -395.0675176885 steps=  522 RMS= 0.94499E-03 Markov E=    -403.5883845     t=   412457.8
Qu     103954 E=     -398.3588764618 steps=  825 RMS= 0.97679E-03 Markov E=    -403.5883845     t=   412461.2
Qu     103955 E=     -398.3590909785 steps=  488 RMS= 0.91341E-03 Markov E=    -403.5883845     t=   412462.9
Qu     103956 E=     -398.4405565083 steps=  464 RMS= 0.97039E-03 Markov E=    -403.5883845     t=   412464.4
Qu     103957 E=     -403.5881890970 steps=  344 RMS= 0.97502E-03 Markov E=    -403.5883845     t=   412465.4
Qu     103958 E=     -390.4719253653 steps=  507 RMS= 0.90207E-03 Markov E=    -403.5881891     t=   412467.1
Qu     103959 E=     -403.5884668200 steps=  447 RMS= 0.75281E-03 Markov E=    -403.5881891     t=   412468.5
Qu     103960 E=     -395.0673689390 steps=  659 RMS= 0.97778E-03 Markov E=    -403.5884668     t=   412471.0
Qu     103961 E=     -391.0913953854 steps=  503 RMS= 0.88928E-03 Markov E=    -403.5884668     t=   412472.8
Qu     103962 E=     -392.7149419316 steps=  923 RMS= 0.95146E-03 Markov E=    -403.5884668     t=   412476.5
Qu     103963 E=     -390.6965760053 steps=  903 RMS= 0.95066E-03 Markov E=    -403.5884668     t=   412480.3
Qu     103964 E=     -395.0674368297 steps=  651 RMS= 0.99945E-03 Markov E=    -403.5884668     t=   412482.8
Qu     103965 E=     -398.3590233025 steps=  508 RMS= 0.98378E-03 Markov E=    -403.5884668     t=   412484.5
Qu     103966 E=     -395.0673865946 steps=  726 RMS= 0.90900E-03 Markov E=    -403.5884668     t=   412487.4
Qu     103967 E=     -379.7784744750 steps=  704 RMS= 0.93555E-03 Markov E=    -403.5884668     t=   412490.2
Qu     103968 E=     -388.0425277773 steps=  699 RMS= 0.82715E-03 Markov E=    -403.5884668     t=   412493.0
Qu     103969 E=     -392.7630815403 steps=  598 RMS= 0.98711E-03 Markov E=    -403.5884668     t=   412495.2
Qu     103970 E=     -395.0675126065 steps=  513 RMS= 0.97049E-03 Markov E=    -403.5884668     t=   412497.0
Qu     103971 E=     -403.5884601317 steps=  707 RMS= 0.90711E-03 Markov E=    -403.5884668     t=   412499.8
Qu     103972 E=     -403.5473714823 steps=  548 RMS= 0.86512E-03 Markov E=    -403.5884601     t=   412501.8
Qu     103973 E=     -398.8334616304 steps=  836 RMS= 0.67636E-03 Markov E=    -403.5473715     t=   412505.2
Qu     103974 E=     -398.8294980636 steps=  763 RMS= 0.75838E-03 Markov E=    -398.8334616     t=   412508.4
Qu     103975 E=     -398.8295292426 steps=  493 RMS= 0.70329E-03 Markov E=    -398.8294981     t=   412510.1
Qu     103976 E=     -398.7256748687 steps=  594 RMS= 0.84281E-03 Markov E=    -398.8295292     t=   412512.3
Qu     103977 E=     -398.7256584830 steps=  372 RMS= 0.85662E-03 Markov E=    -398.7256749     t=   412513.4
Qu     103978 E=     -394.6014935947 steps=  449 RMS= 0.82010E-03 Markov E=    -398.7256585     t=   412514.8
Qu     103979 E=     -392.8122949418 steps=  912 RMS= 0.40029E-03 Markov E=    -398.7256585     t=   412518.8
Qu     103980 E=     -398.4331067410 steps=  449 RMS= 0.89347E-03 Markov E=    -398.7256585     t=   412520.2
Qu     103981 E=     -398.4331112031 steps=  483 RMS= 0.84185E-03 Markov E=    -398.4331067     t=   412521.8
Qu     103982 E=     -387.3593819955 steps=  674 RMS= 0.93629E-03 Markov E=    -398.4331112     t=   412524.4
Qu     103983 E=     -394.4777802555 steps=  445 RMS= 0.98367E-03 Markov E=    -398.4331112     t=   412525.9
Qu     103984 E=     -398.7256738774 steps=  376 RMS= 0.72742E-03 Markov E=    -398.4331112     t=   412527.0
Qu     103985 E=     -398.7256505698 steps=  348 RMS= 0.87686E-03 Markov E=    -398.7256739     t=   412527.9
Qu     103986 E=     -393.7623440606 steps=  830 RMS= 0.91677E-03 Markov E=    -398.7256506     t=   412531.5
Qu     103987 E=     -394.6015079420 steps=  467 RMS= 0.96084E-03 Markov E=    -398.7256506     t=   412533.0
Qu     103988 E=     -394.7398327960 steps=  643 RMS= 0.83003E-03 Markov E=    -398.7256506     t=   412535.5
Qu     103989 E=     -398.7256697939 steps=  394 RMS= 0.72345E-03 Markov E=    -398.7256506     t=   412536.7
Qu     103990 E=     -391.1987122537 steps=  858 RMS= 0.87996E-03 Markov E=    -398.7256698     t=   412540.3
Qu     103991 E=     -393.6011477023 steps=  776 RMS= 0.80846E-03 Markov E=    -398.7256698     t=   412543.5
Qu     103992 E=     -392.3101477956 steps=  624 RMS= 0.74414E-03 Markov E=    -398.7256698     t=   412545.8
Qu     103993 E=     -398.7255719285 steps=  318 RMS= 0.92110E-03 Markov E=    -398.7256698     t=   412546.7
Qu     103994 E=     -398.7256059033 steps=  364 RMS= 0.99487E-03 Markov E=    -398.7255719     t=   412547.7
Qu     103995 E=     -398.7256558433 steps=  431 RMS= 0.99539E-03 Markov E=    -398.7256059     t=   412549.1
Qu     103996 E=     -396.8447000771 steps=  653 RMS= 0.81177E-03 Markov E=    -398.7256558     t=   412551.6
Qu     103997 E=     -387.7450967536 steps=  512 RMS= 0.97752E-03 Markov E=    -396.8447001     t=   412553.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  103998  did not converge
Qu     103998 E=   602413.7634602309 steps= 5140 RMS= 0.45435E-02 Markov E=    -396.8447001     t=   412581.4
Qu     103999 E=     -345.5655884902 steps=  774 RMS= 0.99947E-03 Markov E=    -396.8447001     t=   412584.6
Qu     104000 E=     -391.3115545537 steps=  825 RMS= 0.75672E-03 Markov E=    -396.8447001     t=   412588.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     104001 E=     -392.7503175545 steps=  463 RMS= 0.76068E-03 Markov E=    -396.8447001     t=   412589.6
Qu     104002 E=     -386.5715843258 steps=  625 RMS= 0.85817E-03 Markov E=    -396.8447001     t=   412592.0
Qu     104003 E=     -389.1031289869 steps=  737 RMS= 0.73304E-03 Markov E=    -396.8447001     t=   412595.0
Qu     104004 E=     -395.7692742782 steps=  644 RMS= 0.99575E-03 Markov E=    -396.8447001     t=   412597.5
Qu     104005 E=     -397.7542552676 steps=  507 RMS= 0.96411E-03 Markov E=    -395.7692743     t=   412599.2
Qu     104006 E=     -387.1131467167 steps=  806 RMS= 0.80224E-03 Markov E=    -397.7542553     t=   412602.6
Qu     104007 E=     -395.2957872499 steps=  662 RMS= 0.96604E-03 Markov E=    -397.7542553     t=   412605.1
Qu     104008 E=     -394.6759531848 steps=  512 RMS= 0.96467E-03 Markov E=    -397.7542553     t=   412606.9
Qu     104009 E=     -395.7693222815 steps=  901 RMS= 0.90137E-03 Markov E=    -394.6759532     t=   412610.7
Qu     104010 E=     -395.0283665555 steps=  469 RMS= 0.79655E-03 Markov E=    -395.7693223     t=   412612.2
Qu     104011 E=     -395.7692303315 steps=  251 RMS= 0.91388E-03 Markov E=    -395.7693223     t=   412612.8
Qu     104012 E=     -395.0284011514 steps=  604 RMS= 0.72390E-03 Markov E=    -395.7692303     t=   412615.1
Qu     104013 E=     -389.1330095529 steps=  535 RMS= 0.95225E-03 Markov E=    -395.0284012     t=   412617.0
Qu     104014 E=     -396.3438638127 steps=  655 RMS= 0.89329E-03 Markov E=    -395.0284012     t=   412619.5
Qu     104015 E=     -396.3438226687 steps=  358 RMS= 0.99544E-03 Markov E=    -396.3438638     t=   412620.5
Qu     104016 E=     -394.9174057718 steps=  441 RMS= 0.96952E-03 Markov E=    -396.3438227     t=   412621.9
Qu     104017 E=     -392.9149259252 steps=  396 RMS= 0.85627E-03 Markov E=    -396.3438227     t=   412623.1
Qu     104018 E=     -392.2357322474 steps=  499 RMS= 0.81432E-03 Markov E=    -396.3438227     t=   412624.7
Qu     104019 E=     -392.7350724041 steps=  390 RMS= 0.99052E-03 Markov E=    -396.3438227     t=   412625.9
Qu     104020 E=     -396.3438687832 steps=  672 RMS= 0.96448E-03 Markov E=    -396.3438227     t=   412628.5
Qu     104021 E=     -386.5872024715 steps=  389 RMS= 0.95703E-03 Markov E=    -396.3438688     t=   412629.7
Qu     104022 E=     -396.0253210540 steps=  462 RMS= 0.93374E-03 Markov E=    -396.3438688     t=   412631.1
Qu     104023 E=     -392.1236908882 steps=  753 RMS= 0.86449E-03 Markov E=    -396.0253211     t=   412634.1
Qu     104024 E=     -391.0867541921 steps=  676 RMS= 0.94214E-03 Markov E=    -396.0253211     t=   412636.6
Qu     104025 E=     -395.2124594102 steps=  387 RMS= 0.98680E-03 Markov E=    -396.0253211     t=   412637.8
Qu     104026 E=     -389.4626687587 steps=  693 RMS= 0.90385E-03 Markov E=    -395.2124594     t=   412640.4
Qu     104027 E=     -393.9055801288 steps=  489 RMS= 0.95909E-03 Markov E=    -395.2124594     t=   412642.1
Qu     104028 E=     -395.2125008635 steps=  415 RMS= 0.95143E-03 Markov E=    -393.9055801     t=   412643.4
Qu     104029 E=     -394.7205332885 steps=  644 RMS= 0.74973E-03 Markov E=    -395.2125009     t=   412645.9
Qu     104030 E=     -394.2148785042 steps=  588 RMS= 0.80609E-03 Markov E=    -394.7205333     t=   412648.0
Qu     104031 E=     -394.2148514549 steps=  480 RMS= 0.76370E-03 Markov E=    -394.2148785     t=   412649.6
Qu     104032 E=     -394.7206375141 steps=  728 RMS= 0.72964E-03 Markov E=    -394.2148515     t=   412652.6
Qu     104033 E=     -386.6163347939 steps=  496 RMS= 0.89286E-03 Markov E=    -394.7206375     t=   412654.1
Qu     104034 E=     -389.9019958815 steps=  677 RMS= 0.80563E-03 Markov E=    -394.7206375     t=   412656.8
Qu     104035 E=     -388.5631889220 steps=  986 RMS= 0.93961E-03 Markov E=    -394.7206375     t=   412661.1
Qu     104036 E=     -389.8514823715 steps=  492 RMS= 0.57688E-03 Markov E=    -394.7206375     t=   412662.7
Qu     104037 E=     -389.9485019231 steps=  569 RMS= 0.96469E-03 Markov E=    -394.7206375     t=   412664.7
Qu     104038 E=     -396.1729545976 steps=  675 RMS= 0.68385E-03 Markov E=    -394.7206375     t=   412667.3
Qu     104039 E=     -393.8825132275 steps=  822 RMS= 0.65404E-03 Markov E=    -396.1729546     t=   412670.6
Qu     104040 E=     -390.6964085902 steps=  588 RMS= 0.97813E-03 Markov E=    -396.1729546     t=   412672.7
Qu     104041 E=     -396.1729203343 steps=  428 RMS= 0.66448E-03 Markov E=    -396.1729546     t=   412674.1
Qu     104042 E=     -394.0642609471 steps=  605 RMS= 0.84104E-03 Markov E=    -396.1729203     t=   412676.2
Qu     104043 E=     -397.1227157605 steps=  481 RMS= 0.77529E-03 Markov E=    -396.1729203     t=   412677.7
Qu     104044 E=     -385.0958112081 steps=  987 RMS= 0.96122E-03 Markov E=    -397.1227158     t=   412682.1
Qu     104045 E=     -393.4536422698 steps= 1002 RMS= 0.93878E-03 Markov E=    -397.1227158     t=   412686.5
Qu     104046 E=     -397.1226555428 steps=  606 RMS= 0.99671E-03 Markov E=    -397.1227158     t=   412688.7
Qu     104047 E=     -397.1226985065 steps=  523 RMS= 0.79777E-03 Markov E=    -397.1226555     t=   412690.5
Qu     104048 E=     -386.2916822973 steps=  447 RMS= 0.92274E-03 Markov E=    -397.1226985     t=   412691.9
Qu     104049 E=     -396.8268036969 steps=  657 RMS= 0.94366E-03 Markov E=    -397.1226985     t=   412694.5
Qu     104050 E=     -397.1226328496 steps=  585 RMS= 0.78811E-03 Markov E=    -396.8268037     t=   412696.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     104051 E=     -397.4105897799 steps=  508 RMS= 0.95189E-03 Markov E=    -397.1226328     t=   412698.3
Qu     104052 E=     -397.4096352482 steps=  730 RMS= 0.95446E-03 Markov E=    -397.4105898     t=   412701.2
Qu     104053 E=     -387.5394199230 steps=  849 RMS= 0.99364E-03 Markov E=    -397.4096352     t=   412704.9
Qu     104054 E=     -390.6667325748 steps=  643 RMS= 0.81761E-03 Markov E=    -397.4096352     t=   412707.4
Qu     104055 E=     -396.5590005880 steps=  543 RMS= 0.84305E-03 Markov E=    -397.4096352     t=   412709.3
Qu     104056 E=     -402.2984221844 steps=  980 RMS= 0.77664E-03 Markov E=    -396.5590006     t=   412713.6
Qu     104057 E=     -400.6671089677 steps=  602 RMS= 0.99869E-03 Markov E=    -402.2984222     t=   412715.9
Qu     104058 E=     -391.8433585733 steps=  907 RMS= 0.76235E-03 Markov E=    -402.2984222     t=   412719.7
WARNING - Quench  104059  did not converge
Qu     104059 E=  1341144.9220922640 steps=10000 RMS=  4.4073     Markov E=    -402.2984222     t=   412774.4
Qu     104060 E=     -404.9856298298 steps=  821 RMS= 0.69862E-03 Markov E=    -402.2984222     t=   412778.0
Qu     104061 E=     -404.9700095228 steps=  419 RMS= 0.84452E-03 Markov E=    -404.9856298     t=   412779.3
Qu     104062 E=     -401.8070509794 steps=  414 RMS= 0.92491E-03 Markov E=    -404.9700095     t=   412780.6
Qu     104063 E=     -404.3391359609 steps=  544 RMS= 0.85831E-03 Markov E=    -404.9700095     t=   412782.6
Qu     104064 E=     -405.7283686135 steps=  467 RMS= 0.96435E-03 Markov E=    -404.3391360     t=   412784.1
Qu     104065 E=     -405.7283658885 steps=  406 RMS= 0.92163E-03 Markov E=    -405.7283686     t=   412785.4
Qu     104066 E=     2967.8559797410 steps=  466 RMS= 0.99502E-03 Markov E=    -405.7283659     t=   412786.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104067  did not converge
Qu     104067 E=   373933.9387616622 steps= 7308 RMS= 0.11311E-01 Markov E=    -405.7283659     t=   412827.4
Qu     104068 E=     -402.3678375117 steps=  489 RMS= 0.96839E-03 Markov E=    -405.7283659     t=   412829.1
Qu     104069 E=     -405.7283665278 steps=  396 RMS= 0.93941E-03 Markov E=    -405.7283659     t=   412830.3
Qu     104070 E=     -403.6407228770 steps=  928 RMS= 0.87451E-03 Markov E=    -405.7283665     t=   412834.3
Qu     104071 E=     -405.7283682524 steps=  474 RMS= 0.96289E-03 Markov E=    -405.7283665     t=   412835.9
Qu     104072 E=     -403.6406535347 steps=  641 RMS= 0.90264E-03 Markov E=    -405.7283683     t=   412838.3
Qu     104073 E=     -405.7283631991 steps=  432 RMS= 0.98435E-03 Markov E=    -405.7283683     t=   412839.7
Qu     104074 E=     3277.1490107354 steps=  902 RMS= 0.86499E-03 Markov E=    -405.7283632     t=   412843.5
Qu     104075 E=     -405.7283789394 steps=  463 RMS= 0.95219E-03 Markov E=    -405.7283632     t=   412845.0
Qu     104076 E=     -403.6407132639 steps=  598 RMS= 0.87962E-03 Markov E=    -405.7283789     t=   412847.2
Qu     104077 E=     -405.6900241467 steps=  511 RMS= 0.95767E-03 Markov E=    -405.7283789     t=   412848.9
Qu     104078 E=     -405.6900448254 steps=  386 RMS= 0.81823E-03 Markov E=    -405.6900241     t=   412850.1
Qu     104079 E=     -405.6900528370 steps=  497 RMS= 0.90916E-03 Markov E=    -405.6900448     t=   412851.8
Qu     104080 E=     -403.6406941045 steps=  889 RMS= 0.84099E-03 Markov E=    -405.6900528     t=   412855.5
Qu     104081 E=     -405.6900319829 steps=  618 RMS= 0.97951E-03 Markov E=    -405.6900528     t=   412857.8
Qu     104082 E=     -402.9931386503 steps=  444 RMS= 0.94365E-03 Markov E=    -405.6900320     t=   412859.3
Qu     104083 E=     -402.3678723305 steps=  827 RMS= 0.86474E-03 Markov E=    -405.6900320     t=   412862.8
Qu     104084 E=     -401.5060656712 steps=  694 RMS= 0.80466E-03 Markov E=    -405.6900320     t=   412865.6
Qu     104085 E=     2078.3399294481 steps=  673 RMS= 0.97733E-03 Markov E=    -405.6900320     t=   412868.3
Qu     104086 E=     -398.0734546594 steps=  847 RMS= 0.96400E-03 Markov E=    -405.6900320     t=   412871.7
Qu     104087 E=     -403.6430267544 steps=  766 RMS= 0.97230E-03 Markov E=    -405.6900320     t=   412874.8
Qu     104088 E=     -405.6900319996 steps=  501 RMS= 0.99847E-03 Markov E=    -405.6900320     t=   412876.5
Qu     104089 E=     -395.0771332290 steps=  769 RMS= 0.92604E-03 Markov E=    -405.6900320     t=   412879.3
Qu     104090 E=     -405.6900279210 steps=  448 RMS= 0.97027E-03 Markov E=    -405.6900320     t=   412880.6
Qu     104091 E=     -399.8643320753 steps=  749 RMS= 0.92207E-03 Markov E=    -405.6900279     t=   412883.1
Qu     104092 E=     -405.6900423561 steps=  415 RMS= 0.90867E-03 Markov E=    -405.6900279     t=   412884.2
Qu     104093 E=     -402.3678047176 steps=  739 RMS= 0.88460E-03 Markov E=    -405.6900424     t=   412886.8
Qu     104094 E=     -405.6900214376 steps=  372 RMS= 0.98836E-03 Markov E=    -405.6900424     t=   412887.7
Qu     104095 E=     -405.9042776677 steps=  374 RMS= 0.98520E-03 Markov E=    -405.6900214     t=   412888.7
Qu     104096 E=     3266.9469965893 steps=  904 RMS= 0.68787E-03 Markov E=    -405.9042777     t=   412892.0
Qu     104097 E=     -404.1298979187 steps=  619 RMS= 0.76215E-03 Markov E=    -405.9042777     t=   412893.9
Qu     104098 E=     -405.9042941411 steps=  367 RMS= 0.76254E-03 Markov E=    -405.9042777     t=   412894.9
Qu     104099 E=     -405.9042544795 steps=  425 RMS= 0.97955E-03 Markov E=    -405.9042941     t=   412896.1
Qu     104100 E=     -405.9043047396 steps=  514 RMS= 0.88039E-03 Markov E=    -405.9042545     t=   412897.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     104101 E=     -402.8345982656 steps=  602 RMS= 0.84608E-03 Markov E=    -405.9043047     t=   412899.6
Qu     104102 E=     -405.9042978684 steps=  424 RMS= 0.94975E-03 Markov E=    -405.9043047     t=   412900.8
Qu     104103 E=     -402.1165281072 steps=  516 RMS= 0.97853E-03 Markov E=    -405.9042979     t=   412902.3
Qu     104104 E=     -379.3080547053 steps=  645 RMS= 0.74055E-03 Markov E=    -405.9042979     t=   412904.4
Qu     104105 E=     -391.4039333405 steps=  487 RMS= 0.83045E-03 Markov E=    -405.9042979     t=   412905.8
Qu     104106 E=     -405.9043049926 steps=  515 RMS= 0.89901E-03 Markov E=    -405.9042979     t=   412907.4
Qu     104107 E=     -397.8746970250 steps=  847 RMS= 0.99548E-03 Markov E=    -405.9043050     t=   412910.3
Qu     104108 E=     -405.9090493105 steps=  574 RMS= 0.97665E-03 Markov E=    -405.9043050     t=   412912.1
Qu     104109 E=     -405.9042924580 steps=  513 RMS= 0.76699E-03 Markov E=    -405.9090493     t=   412913.7
Qu     104110 E=     -404.1323206553 steps= 1063 RMS= 0.79757E-03 Markov E=    -405.9042925     t=   412917.5
Qu     104111 E=     -402.3753704217 steps=  766 RMS= 0.89430E-03 Markov E=    -405.9042925     t=   412920.1
Qu     104112 E=     -405.9042792485 steps=  731 RMS= 0.91423E-03 Markov E=    -405.9042925     t=   412922.7
Qu     104113 E=     -400.1044039391 steps= 1239 RMS= 0.99830E-03 Markov E=    -405.9042792     t=   412928.5
Qu     104114 E=     -405.9043112995 steps=  458 RMS= 0.77599E-03 Markov E=    -405.9042792     t=   412930.0
Qu     104115 E=     -402.1204079376 steps=  530 RMS= 0.91054E-03 Markov E=    -405.9043113     t=   412931.9
Qu     104116 E=     -404.5874993203 steps=  635 RMS= 0.89941E-03 Markov E=    -402.1204079     t=   412934.4
Qu     104117 E=     -404.5938432672 steps=  695 RMS= 0.92059E-03 Markov E=    -404.5874993     t=   412937.2
Qu     104118 E=     -403.6896511567 steps=  846 RMS= 0.77040E-03 Markov E=    -404.5938433     t=   412940.8
Qu     104119 E=     -401.4845497258 steps=  879 RMS= 0.86902E-03 Markov E=    -403.6896512     t=   412944.6
Qu     104120 E=     -404.5875053869 steps=  669 RMS= 0.75356E-03 Markov E=    -401.4845497     t=   412947.3
Qu     104121 E=     -404.5874806980 steps=  439 RMS= 0.93274E-03 Markov E=    -404.5875054     t=   412948.7
Qu     104122 E=   151820.1408658513 steps= 4552 RMS= 0.99481E-03 Markov E=    -404.5874807     t=   412972.1
Qu     104123 E=     -404.5875027989 steps=  445 RMS= 0.74804E-03 Markov E=    -404.5874807     t=   412973.4
Qu     104124 E=     -404.4588944100 steps=  458 RMS= 0.95242E-03 Markov E=    -404.5875028     t=   412974.7
Qu     104125 E=     -398.5495088442 steps=  924 RMS= 0.99972E-03 Markov E=    -404.5875028     t=   412978.1
Qu     104126 E=     -403.7305682362 steps=  478 RMS= 0.99510E-03 Markov E=    -404.5875028     t=   412979.5
Qu     104127 E=     -403.7305897836 steps=  547 RMS= 0.88945E-03 Markov E=    -403.7305682     t=   412981.2
Qu     104128 E=     -400.1003270465 steps=  693 RMS= 0.96655E-03 Markov E=    -403.7305898     t=   412983.5
Qu     104129 E=     -387.9030263685 steps=  999 RMS= 0.99651E-03 Markov E=    -403.7305898     t=   412987.2
Qu     104130 E=     -403.7305841750 steps=  915 RMS= 0.92570E-03 Markov E=    -403.7305898     t=   412990.5
Qu     104131 E=     -400.8237804219 steps=  337 RMS= 0.91235E-03 Markov E=    -403.7305842     t=   412991.3
Qu     104132 E=     -400.8237877585 steps=  437 RMS= 0.95213E-03 Markov E=    -400.8237804     t=   412992.6
Qu     104133 E=     -403.7473131683 steps=  578 RMS= 0.94085E-03 Markov E=    -400.8237878     t=   412994.4
Qu     104134 E=     -403.7305164532 steps=  685 RMS= 0.87746E-03 Markov E=    -403.7473132     t=   412996.7
Qu     104135 E=     -403.7305647463 steps=  676 RMS= 0.96031E-03 Markov E=    -403.7305165     t=   412999.0
Qu     104136 E=     -403.7305590531 steps=  363 RMS= 0.87998E-03 Markov E=    -403.7305647     t=   412999.9
Qu     104137 E=     -403.7305628514 steps=  482 RMS= 0.95487E-03 Markov E=    -403.7305591     t=   413001.4
Qu     104138 E=     -396.4274981346 steps=  779 RMS= 0.84577E-03 Markov E=    -403.7305629     t=   413004.0
Qu     104139 E=     3273.8574349773 steps=  854 RMS= 0.58726E-03 Markov E=    -403.7305629     t=   413007.1
Qu     104140 E=     -405.0467918829 steps=  410 RMS= 0.99660E-03 Markov E=    -403.7305629     t=   413008.2
Qu     104141 E=     -403.8904840922 steps=  791 RMS= 0.94079E-03 Markov E=    -405.0467919     t=   413011.0
Qu     104142 E=     -401.5858064649 steps=  483 RMS= 0.94300E-03 Markov E=    -403.8904841     t=   413012.5
Qu     104143 E=     -403.8720103100 steps=  834 RMS= 0.86672E-03 Markov E=    -403.8904841     t=   413015.5
Qu     104144 E=     -403.8719070759 steps=  344 RMS= 0.98045E-03 Markov E=    -403.8720103     t=   413016.3
Qu     104145 E=     -400.0545813073 steps=  439 RMS= 0.95737E-03 Markov E=    -403.8719071     t=   413017.6
Qu     104146 E=     -398.0717794978 steps=  863 RMS= 0.81179E-03 Markov E=    -403.8719071     t=   413020.6
Qu     104147 E=     -403.8720273279 steps=  529 RMS= 0.87871E-03 Markov E=    -403.8719071     t=   413022.3
Qu     104148 E=   148721.2660715525 steps= 5998 RMS= 0.90274E-03 Markov E=    -403.8720273     t=   413048.7
Qu     104149 E=     3260.1838906884 steps=  644 RMS= 0.97956E-03 Markov E=    -403.8720273     t=   413050.8
Qu     104150 E=     -399.7664792477 steps=  597 RMS= 0.99018E-03 Markov E=    -403.8720273     t=   413052.7
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     104151 E=     -403.8720182723 steps=  403 RMS= 0.97087E-03 Markov E=    -403.8720273     t=   413053.9
Qu     104152 E=     -384.6852444978 steps=  771 RMS= 0.95856E-03 Markov E=    -403.8720183     t=   413056.5
Qu     104153 E=     -372.6740993148 steps=  644 RMS= 0.93514E-03 Markov E=    -403.8720183     t=   413058.5
Qu     104154 E=     -403.2846942913 steps=  683 RMS= 0.74643E-03 Markov E=    -403.8720183     t=   413061.2
Qu     104155 E=     2093.3192103517 steps=  793 RMS= 0.87192E-03 Markov E=    -403.8720183     t=   413064.5
Qu     104156 E=     -398.7686551201 steps= 1079 RMS= 0.74074E-03 Markov E=    -403.8720183     t=   413069.2
Qu     104157 E=     -396.0324234742 steps=  532 RMS= 0.98030E-03 Markov E=    -403.8720183     t=   413071.1
Qu     104158 E=     -405.0468506097 steps=  471 RMS= 0.89827E-03 Markov E=    -403.8720183     t=   413072.7
Qu     104159 E=     -401.9709876998 steps=  616 RMS= 0.84891E-03 Markov E=    -405.0468506     t=   413075.0
Qu     104160 E=     -405.0468516857 steps=  472 RMS= 0.83649E-03 Markov E=    -405.0468506     t=   413076.5
Qu     104161 E=     2058.9285815972 steps=  767 RMS= 0.94547E-03 Markov E=    -405.0468517     t=   413079.8
Qu     104162 E=     -393.0423440513 steps=  473 RMS= 0.95347E-03 Markov E=    -405.0468517     t=   413081.3
Qu     104163 E=     -400.4416512638 steps=  486 RMS= 0.84732E-03 Markov E=    -405.0468517     t=   413083.0
Qu     104164 E=     -400.4599807619 steps=  893 RMS= 0.86117E-03 Markov E=    -405.0468517     t=   413086.9
Qu     104165 E=     -405.0930672656 steps=  708 RMS= 0.83169E-03 Markov E=    -405.0468517     t=   413089.8
Qu     104166 E=     -404.9769948340 steps=  574 RMS= 0.96858E-03 Markov E=    -405.0930673     t=   413091.9
Qu     104167 E=     -404.9769629314 steps=  399 RMS= 0.87002E-03 Markov E=    -404.9769948     t=   413093.2
Qu     104168 E=     -405.5985301540 steps=  426 RMS= 0.96272E-03 Markov E=    -404.9769629     t=   413094.5
Qu     104169 E=     -405.6582542557 steps=  486 RMS= 0.90147E-03 Markov E=    -405.5985302     t=   413096.1
Qu     104170 E=     -405.6582487974 steps=  452 RMS= 0.99404E-03 Markov E=    -405.6582543     t=   413097.6
Qu     104171 E=     -405.6582491261 steps=  527 RMS= 0.79171E-03 Markov E=    -405.6582488     t=   413099.5
Qu     104172 E=     -395.9417324655 steps=  742 RMS= 0.99431E-03 Markov E=    -405.6582491     t=   413102.6
Qu     104173 E=     -401.5833315535 steps=  474 RMS= 0.72509E-03 Markov E=    -405.6582491     t=   413104.0
Qu     104174 E=     -396.5102693640 steps=  761 RMS= 0.84693E-03 Markov E=    -405.6582491     t=   413107.0
Qu     104175 E=     -395.5168142876 steps=  514 RMS= 0.89637E-03 Markov E=    -405.6582491     t=   413108.8
Qu     104176 E=     -404.3193238985 steps=  737 RMS= 0.90618E-03 Markov E=    -405.6582491     t=   413111.7
Qu     104177 E=     -405.6303595697 steps=  719 RMS= 0.98205E-03 Markov E=    -404.3193239     t=   413114.6
Qu     104178 E=     -405.2250383619 steps=  790 RMS= 0.81628E-03 Markov E=    -405.6303596     t=   413117.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104179  did not converge
Qu     104179 E=     -385.2863857456 steps=  998 RMS= 0.59346E-02 Markov E=    -405.2250384     t=   413122.1
Qu     104180 E=     -405.2443813697 steps=  433 RMS= 0.97373E-03 Markov E=    -405.2250384     t=   413123.4
Qu     104181 E=     -396.0181510212 steps=  708 RMS= 0.94011E-03 Markov E=    -405.2443814     t=   413126.3
Qu     104182 E=     -391.8221893355 steps=  503 RMS= 0.92136E-03 Markov E=    -405.2443814     t=   413128.0
Qu     104183 E=     -404.5304997024 steps=  356 RMS= 0.72859E-03 Markov E=    -405.2443814     t=   413129.0
Qu     104184 E=     -403.9772259871 steps=  928 RMS= 0.87517E-03 Markov E=    -405.2443814     t=   413132.9
Qu     104185 E=     -403.7986542342 steps=  604 RMS= 0.94387E-03 Markov E=    -403.9772260     t=   413135.2
Qu     104186 E=     -394.5542815356 steps=  756 RMS= 0.68605E-03 Markov E=    -403.7986542     t=   413138.3
Qu     104187 E=     -385.2008400505 steps=  841 RMS= 0.74476E-03 Markov E=    -403.7986542     t=   413141.9
Qu     104188 E=     -396.8067753201 steps=  617 RMS= 0.87504E-03 Markov E=    -403.7986542     t=   413144.1
Qu     104189 E=     -404.4083400540 steps=  395 RMS= 0.90563E-03 Markov E=    -403.7986542     t=   413145.3
Qu     104190 E=     -403.7549822927 steps=  386 RMS= 0.79616E-03 Markov E=    -404.4083401     t=   413146.4
Qu     104191 E=     -404.1973728907 steps=  321 RMS= 0.81824E-03 Markov E=    -403.7549823     t=   413147.2
Qu     104192 E=     -377.6808921943 steps=  789 RMS= 0.94509E-03 Markov E=    -404.1973729     t=   413149.8
Qu     104193 E=     -397.6841186601 steps=  643 RMS= 0.93507E-03 Markov E=    -404.1973729     t=   413151.8
Qu     104194 E=     -404.1973824429 steps=  378 RMS= 0.80643E-03 Markov E=    -404.1973729     t=   413152.8
Qu     104195 E=     -404.4169814237 steps=  503 RMS= 0.95480E-03 Markov E=    -404.1973824     t=   413154.3
Qu     104196 E=     -390.2851265703 steps=  735 RMS= 0.79704E-03 Markov E=    -404.4169814     t=   413156.7
Qu     104197 E=     -396.4135539774 steps=  529 RMS= 0.94157E-03 Markov E=    -404.4169814     t=   413158.3
Qu     104198 E=     -404.2183670678 steps=  667 RMS= 0.99495E-03 Markov E=    -404.4169814     t=   413160.5
Qu     104199 E=     -404.4906189251 steps=  692 RMS= 0.98568E-03 Markov E=    -404.2183671     t=   413162.7
Qu     104200 E=     -391.9971460513 steps=  449 RMS= 0.84697E-03 Markov E=    -404.4906189     t=   413163.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     104201 E=     -404.1973540858 steps=  426 RMS= 0.86004E-03 Markov E=    -404.4906189     t=   413165.2
Qu     104202 E=     -392.0810657088 steps=  828 RMS= 0.65177E-03 Markov E=    -404.1973541     t=   413168.1
WARNING - Quench  104203  did not converge
Qu     104203 E=  1338447.7107700140 steps=10000 RMS= 0.99745     Markov E=    -404.1973541     t=   413210.5
Qu     104204 E=     -391.3176212308 steps=  651 RMS= 0.98451E-03 Markov E=    -404.1973541     t=   413212.5
Qu     104205 E=     -404.2823465680 steps=  581 RMS= 0.92707E-03 Markov E=    -404.1973541     t=   413214.3
Qu     104206 E=     -386.0950972424 steps=  806 RMS= 0.90026E-03 Markov E=    -404.2823466     t=   413217.0
Qu     104207 E=     2086.8675374134 steps=  491 RMS= 0.98253E-03 Markov E=    -404.2823466     t=   413218.4
Qu     104208 E=     -404.4769001905 steps=  630 RMS= 0.92794E-03 Markov E=    -404.2823466     t=   413220.4
Qu     104209 E=     -397.9077991198 steps=  726 RMS= 0.69965E-03 Markov E=    -404.4769002     t=   413222.7
Qu     104210 E=     -404.4083615669 steps=  399 RMS= 0.83238E-03 Markov E=    -404.4769002     t=   413223.8
Qu     104211 E=     -404.4083702226 steps=  463 RMS= 0.81460E-03 Markov E=    -404.4083616     t=   413225.1
Qu     104212 E=     -405.2158232773 steps=  394 RMS= 0.81926E-03 Markov E=    -404.4083702     t=   413226.2
Qu     104213 E=     -405.2060221964 steps=  579 RMS= 0.95643E-03 Markov E=    -405.2158233     t=   413228.0
Qu     104214 E=     -405.2158252808 steps=  410 RMS= 0.99577E-03 Markov E=    -405.2060222     t=   413229.1
Qu     104215 E=     -393.8073594163 steps=  588 RMS= 0.80636E-03 Markov E=    -405.2158253     t=   413230.9
Qu     104216 E=     -389.2423831639 steps=  673 RMS= 0.90247E-03 Markov E=    -405.2158253     t=   413233.0
Qu     104217 E=     -381.7023872120 steps=  714 RMS= 0.93822E-03 Markov E=    -405.2158253     t=   413235.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104218  did not converge
Qu     104218 E=  1037691.9261174580 steps= 8272 RMS= 0.35431E-01 Markov E=    -405.2158253     t=   413271.8
Qu     104219 E=     -405.0621081333 steps=  490 RMS= 0.88906E-03 Markov E=    -405.2158253     t=   413273.2
Qu     104220 E=     -401.8634176407 steps=  653 RMS= 0.67501E-03 Markov E=    -405.0621081     t=   413275.4
Qu     104221 E=     -405.2498317087 steps=  616 RMS= 0.85064E-03 Markov E=    -405.0621081     t=   413277.3
Qu     104222 E=     -403.6775597464 steps=  426 RMS= 0.95397E-03 Markov E=    -405.2498317     t=   413278.5
Qu     104223 E=     3273.1993561318 steps=  730 RMS= 0.58209E-03 Markov E=    -403.6775597     t=   413280.9
Qu     104224 E=     -403.6775659941 steps=  474 RMS= 0.79966E-03 Markov E=    -403.6775597     t=   413282.3
Qu     104225 E=     -399.4712176390 steps=  581 RMS= 0.84799E-03 Markov E=    -403.6775660     t=   413284.1
Qu     104226 E=     -403.4180108596 steps=  455 RMS= 0.88014E-03 Markov E=    -403.6775660     t=   413285.4
Qu     104227 E=     3280.2682714805 steps=  736 RMS= 0.83694E-03 Markov E=    -403.4180109     t=   413287.9
Qu     104228 E=     -403.4180140344 steps=  405 RMS= 0.79033E-03 Markov E=    -403.4180109     t=   413289.0
Qu     104229 E=     -395.9638213855 steps=  687 RMS= 0.96333E-03 Markov E=    -403.4180140     t=   413291.3
Qu     104230 E=     2932.2060402300 steps=  787 RMS= 0.90186E-03 Markov E=    -403.4180140     t=   413294.0
Qu     104231 E=     -397.0753442588 steps=  392 RMS= 0.89691E-03 Markov E=    -403.4180140     t=   413295.1
Qu     104232 E=     -378.3589969846 steps=  642 RMS= 0.95474E-03 Markov E=    -403.4180140     t=   413297.2
Qu     104233 E=     2967.1780243008 steps=  704 RMS= 0.99115E-03 Markov E=    -403.4180140     t=   413300.1
Qu     104234 E=     -398.2707742305 steps=  626 RMS= 0.85166E-03 Markov E=    -403.4180140     t=   413302.5
Qu     104235 E=     -401.5509345709 steps=  752 RMS= 0.78817E-03 Markov E=    -403.4180140     t=   413305.6
Qu     104236 E=     -399.2528313390 steps=  524 RMS= 0.98295E-03 Markov E=    -403.4180140     t=   413307.4
Qu     104237 E=     -382.5828834857 steps=  986 RMS= 0.53364E-03 Markov E=    -403.4180140     t=   413311.7
Qu     104238 E=     -394.5157807519 steps=  674 RMS= 0.84426E-03 Markov E=    -403.4180140     t=   413314.2
Qu     104239 E=     -399.3133443746 steps=  700 RMS= 0.98199E-03 Markov E=    -403.4180140     t=   413317.0
Qu     104240 E=     -403.9534335463 steps=  462 RMS= 0.88025E-03 Markov E=    -403.4180140     t=   413318.5
Qu     104241 E=     -398.6113290066 steps=  556 RMS= 0.94866E-03 Markov E=    -403.9534335     t=   413320.5
Qu     104242 E=     -401.5509566170 steps=  772 RMS= 0.86964E-03 Markov E=    -403.9534335     t=   413323.7
Qu     104243 E=     -401.5509507093 steps=  513 RMS= 0.70710E-03 Markov E=    -401.5509566     t=   413325.5
Qu     104244 E=     -393.5480863885 steps=  683 RMS= 0.76797E-03 Markov E=    -401.5509507     t=   413328.2
Qu     104245 E=     -399.2073138822 steps=  565 RMS= 0.68769E-03 Markov E=    -401.5509507     t=   413330.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104246  did not converge
Qu     104246 E=   390698.9959722247 steps= 8608 RMS= 0.11487E-01 Markov E=    -401.5509507     t=   413376.3
Qu     104247 E=     -400.5163744449 steps=  448 RMS= 0.97041E-03 Markov E=    -401.5509507     t=   413377.5
Qu     104248 E=     -397.0845268649 steps=  726 RMS= 0.87955E-03 Markov E=    -401.5509507     t=   413379.9
Qu     104249 E=     -399.2721239264 steps=  760 RMS= 0.75216E-03 Markov E=    -401.5509507     t=   413382.5
Qu     104250 E=     -401.5509262625 steps=  451 RMS= 0.76579E-03 Markov E=    -401.5509507     t=   413383.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     104251 E=     -401.5509365570 steps=  503 RMS= 0.82782E-03 Markov E=    -401.5509263     t=   413385.2
Qu     104252 E=     -399.3879096800 steps=  632 RMS= 0.71883E-03 Markov E=    -401.5509366     t=   413387.2
Qu     104253 E=     -400.2320771775 steps=  624 RMS= 0.83377E-03 Markov E=    -401.5509366     t=   413389.2
Qu     104254 E=     -398.2414151182 steps=  700 RMS= 0.91516E-03 Markov E=    -401.5509366     t=   413391.4
Qu     104255 E=     -401.5509530501 steps=  498 RMS= 0.66919E-03 Markov E=    -401.5509366     t=   413392.9
Qu     104256 E=     -395.8086408708 steps=  472 RMS= 0.88043E-03 Markov E=    -401.5509531     t=   413394.3
Qu     104257 E=     -399.2572747016 steps=  711 RMS= 0.91035E-03 Markov E=    -401.5509531     t=   413396.6
Qu     104258 E=     -383.6171070664 steps=  666 RMS= 0.86575E-03 Markov E=    -401.5509531     t=   413398.8
Qu     104259 E=     -395.9121167840 steps=  720 RMS= 0.97028E-03 Markov E=    -401.5509531     t=   413401.2
Qu     104260 E=     -400.6688300411 steps=  727 RMS= 0.87058E-03 Markov E=    -401.5509531     t=   413403.6
Qu     104261 E=     -400.5183800464 steps=  539 RMS= 0.81702E-03 Markov E=    -400.6688300     t=   413405.2
Qu     104262 E=     -400.5165453648 steps=  616 RMS= 0.98638E-03 Markov E=    -400.5183800     t=   413407.2
Qu     104263 E=     -398.8506427845 steps=  703 RMS= 0.62282E-03 Markov E=    -400.5165454     t=   413409.5
Qu     104264 E=     5761.3111658583 steps=  782 RMS= 0.93613E-03 Markov E=    -400.5165454     t=   413412.1
Qu     104265 E=     -394.6374975358 steps=  843 RMS= 0.78783E-03 Markov E=    -400.5165454     t=   413415.1
Qu     104266 E=     -398.3782790678 steps=  474 RMS= 0.79764E-03 Markov E=    -400.5165454     t=   413416.5
Qu     104267 E=     -396.0049667727 steps=  666 RMS= 0.84844E-03 Markov E=    -400.5165454     t=   413418.6
Qu     104268 E=     -399.0090228111 steps=  565 RMS= 0.91338E-03 Markov E=    -400.5165454     t=   413420.4
Qu     104269 E=     -400.5163875030 steps=  731 RMS= 0.99540E-03 Markov E=    -400.5165454     t=   413422.9
Qu     104270 E=     -401.0752948975 steps=  775 RMS= 0.86702E-03 Markov E=    -400.5163875     t=   413425.4
Qu     104271 E=     -401.5043277281 steps=  387 RMS= 0.73919E-03 Markov E=    -401.0752949     t=   413426.5
Qu     104272 E=     -401.5043094855 steps=  621 RMS= 0.96898E-03 Markov E=    -401.5043277     t=   413428.5
Qu     104273 E=     -397.5781058911 steps=  444 RMS= 0.82705E-03 Markov E=    -401.5043095     t=   413429.7
WARNING - Quench  104274  did not converge
Qu     104274 E=   387930.8500931858 steps=10000 RMS= 0.55474     Markov E=    -401.5043095     t=   413472.2
Qu     104275 E=     -401.5042608213 steps=  402 RMS= 0.74877E-03 Markov E=    -401.5043095     t=   413473.4
Qu     104276 E=     -399.2572890314 steps=  551 RMS= 0.96923E-03 Markov E=    -401.5042608     t=   413475.4
Qu     104277 E=     -390.9951505895 steps=  781 RMS= 0.95630E-03 Markov E=    -401.5042608     t=   413478.6
Qu     104278 E=     -401.5043306155 steps=  505 RMS= 0.88869E-03 Markov E=    -401.5042608     t=   413480.4
Qu     104279 E=     -401.3527568279 steps=  750 RMS= 0.83650E-03 Markov E=    -401.5043306     t=   413483.4
Qu     104280 E=     -396.8801227241 steps= 1138 RMS= 0.63042E-03 Markov E=    -401.3527568     t=   413488.4
Qu     104281 E=     -401.5043099189 steps=  655 RMS= 0.88997E-03 Markov E=    -401.3527568     t=   413491.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104282  did not converge
Qu     104282 E=   426696.9435202694 steps= 8013 RMS= 0.39090E-01 Markov E=    -401.5043099     t=   413530.1
Qu     104283 E=     -401.8615680356 steps=  569 RMS= 0.96521E-03 Markov E=    -401.5043099     t=   413531.9
Qu     104284 E=     -399.5628807162 steps=  483 RMS= 0.98237E-03 Markov E=    -401.8615680     t=   413533.2
Qu     104285 E=     -399.5784663517 steps=  906 RMS= 0.53035E-03 Markov E=    -401.8615680     t=   413536.4
Qu     104286 E=     -401.8636870759 steps=  395 RMS= 0.84093E-03 Markov E=    -401.8615680     t=   413537.4
Qu     104287 E=     -402.4651526077 steps=  857 RMS= 0.75934E-03 Markov E=    -401.8636871     t=   413540.4
Qu     104288 E=     -402.4254992052 steps=  819 RMS= 0.85266E-03 Markov E=    -402.4651526     t=   413543.2
Qu     104289 E=     -402.4254723743 steps=  377 RMS= 0.79392E-03 Markov E=    -402.4254992     t=   413544.2
Qu     104290 E=     -397.9878969509 steps=  855 RMS= 0.83345E-03 Markov E=    -402.4254724     t=   413547.2
Qu     104291 E=     -402.0505943146 steps=  755 RMS= 0.86790E-03 Markov E=    -402.4254724     t=   413549.8
Qu     104292 E=     -402.0504537515 steps=  448 RMS= 0.95740E-03 Markov E=    -402.0505943     t=   413551.1
Qu     104293 E=     -397.4313463684 steps=  495 RMS= 0.78298E-03 Markov E=    -402.0504538     t=   413552.5
Qu     104294 E=     -402.0504901401 steps=  357 RMS= 0.97634E-03 Markov E=    -402.0504538     t=   413553.4
Qu     104295 E=     -402.0537580739 steps=  699 RMS= 0.94808E-03 Markov E=    -402.0504901     t=   413556.3
Qu     104296 E=     -392.2869065495 steps=  641 RMS= 0.62468E-03 Markov E=    -402.0537581     t=   413558.8
Qu     104297 E=     -399.1437983696 steps=  842 RMS= 0.89377E-03 Markov E=    -402.0537581     t=   413562.4
WARNING - Quench  104298  did not converge
Qu     104298 E=   977999.2495882027 steps=10000 RMS= 0.26123     Markov E=    -402.0537581     t=   413613.4
Qu     104299 E=     -402.5395764986 steps=  470 RMS= 0.97048E-03 Markov E=    -402.0537581     t=   413614.7
Qu     104300 E=     -403.1815433453 steps=  529 RMS= 0.96007E-03 Markov E=    -402.5395765     t=   413616.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104301  did not converge
Qu     104301 E=  1465683.3649873990 steps= 5991 RMS= 0.32792E-01 Markov E=    -403.1815433     t=   413642.7
WARNING - Quench  104302  did not converge
Qu     104302 E=  1025881.5976542960 steps=10000 RMS= 0.83129     Markov E=    -403.1815433     t=   413686.8
Qu     104303 E=     -400.4625490946 steps=  902 RMS= 0.99284E-03 Markov E=    -403.1815433     t=   413689.9
Qu     104304 E=     -387.4672085914 steps=  563 RMS= 0.79954E-03 Markov E=    -403.1815433     t=   413691.9
Qu     104305 E=     -403.1703986483 steps=  623 RMS= 0.90289E-03 Markov E=    -403.1815433     t=   413694.2
Qu     104306 E=     -395.3151011600 steps= 1049 RMS= 0.97867E-03 Markov E=    -403.1703986     t=   413699.0
Qu     104307 E=     -400.8951821471 steps=  489 RMS= 0.96351E-03 Markov E=    -403.1703986     t=   413700.6
Qu     104308 E=     -402.0904181813 steps=  611 RMS= 0.81039E-03 Markov E=    -403.1703986     t=   413702.9
Qu     104309 E=     -393.9466233973 steps=  740 RMS= 0.80885E-03 Markov E=    -403.1703986     t=   413705.8
Qu     104310 E=     -403.1815087790 steps=  455 RMS= 0.82165E-03 Markov E=    -403.1703986     t=   413707.3
Qu     104311 E=     -402.6908335551 steps=  637 RMS= 0.86530E-03 Markov E=    -403.1815088     t=   413709.6
Qu     104312 E=     -379.3715953464 steps=  676 RMS= 0.97838E-03 Markov E=    -402.6908336     t=   413712.2
Qu     104313 E=     -394.6164494733 steps=  617 RMS= 0.99046E-03 Markov E=    -402.6908336     t=   413714.5
Qu     104314 E=     -403.1834744859 steps=  508 RMS= 0.88097E-03 Markov E=    -402.6908336     t=   413716.3
Qu     104315 E=     -400.4782898677 steps=  504 RMS= 0.83396E-03 Markov E=    -403.1834745     t=   413718.0
Qu     104316 E=     -398.6308052363 steps=  446 RMS= 0.96972E-03 Markov E=    -403.1834745     t=   413719.4
Qu     104317 E=     -379.1451974381 steps=  741 RMS= 0.88273E-03 Markov E=    -403.1834745     t=   413722.1
Qu     104318 E=     -403.1815854214 steps=  601 RMS= 0.82102E-03 Markov E=    -403.1834745     t=   413724.3
Qu     104319 E=     -403.2232105286 steps=  738 RMS= 0.92661E-03 Markov E=    -403.1815854     t=   413727.3
Qu     104320 E=     -403.1817117274 steps=  700 RMS= 0.84332E-03 Markov E=    -403.2232105     t=   413730.0
Qu     104321 E=     -400.8956002959 steps=  519 RMS= 0.94633E-03 Markov E=    -403.1817117     t=   413731.8
Qu     104322 E=     -400.8952408481 steps=  685 RMS= 0.80491E-03 Markov E=    -400.8956003     t=   413734.2
Qu     104323 E=     -382.8540805418 steps=  747 RMS= 0.69012E-03 Markov E=    -400.8952408     t=   413737.1
Qu     104324 E=     -402.5224825843 steps=  493 RMS= 0.96291E-03 Markov E=    -400.8952408     t=   413738.8
Qu     104325 E=     -400.2832221376 steps=  780 RMS= 0.78764E-03 Markov E=    -402.5224826     t=   413742.0
Qu     104326 E=     -402.0505671496 steps=  572 RMS= 0.93107E-03 Markov E=    -402.5224826     t=   413744.1
Qu     104327 E=     -394.4525469474 steps=  828 RMS= 0.90303E-03 Markov E=    -402.0505671     t=   413747.6
Qu     104328 E=     -402.0636134365 steps=  697 RMS= 0.99191E-03 Markov E=    -402.0505671     t=   413750.4
Qu     104329 E=     -402.0506085744 steps=  500 RMS= 0.86058E-03 Markov E=    -402.0636134     t=   413752.1
Qu     104330 E=     -397.5186837720 steps=  899 RMS= 0.96109E-03 Markov E=    -402.0506086     t=   413755.9
Qu     104331 E=     -402.0506045452 steps=  597 RMS= 0.74584E-03 Markov E=    -402.0506086     t=   413758.2
Qu     104332 E=     -401.8064676144 steps=  446 RMS= 0.90338E-03 Markov E=    -402.0506045     t=   413759.6
Qu     104333 E=     -401.8064590679 steps=  373 RMS= 0.93351E-03 Markov E=    -401.8064676     t=   413760.7
Qu     104334 E=     -401.8064232020 steps=  720 RMS= 0.91607E-03 Markov E=    -401.8064591     t=   413763.6
Qu     104335 E=     -401.8064569333 steps=  519 RMS= 0.87008E-03 Markov E=    -401.8064232     t=   413765.4
Qu     104336 E=     -397.5452078029 steps=  610 RMS= 0.99171E-03 Markov E=    -401.8064569     t=   413767.6
Qu     104337 E=     -396.9556057362 steps=  457 RMS= 0.92208E-03 Markov E=    -401.8064569     t=   413769.1
Qu     104338 E=     -402.1633668535 steps=  645 RMS= 0.81979E-03 Markov E=    -401.8064569     t=   413771.6
Qu     104339 E=     -402.1635699358 steps=  418 RMS= 0.78723E-03 Markov E=    -402.1633669     t=   413772.9
Qu     104340 E=     -402.0506002464 steps=  730 RMS= 0.97224E-03 Markov E=    -402.1635699     t=   413775.9
WARNING - Quench  104341  did not converge
Qu     104341 E=   947254.5292105398 steps=10000 RMS=  3.1911     Markov E=    -402.0506002     t=   413820.2
Qu     104342 E=     -391.0680119945 steps=  894 RMS= 0.74099E-03 Markov E=    -402.0506002     t=   413823.4
Qu     104343 E=     -394.8035183507 steps=  911 RMS= 0.99978E-03 Markov E=    -402.0506002     t=   413827.4
Qu     104344 E=     -388.7073446546 steps=  746 RMS= 0.83793E-03 Markov E=    -402.0506002     t=   413830.5
Qu     104345 E=     -397.4314751328 steps=  425 RMS= 0.92268E-03 Markov E=    -402.0506002     t=   413831.8
Qu     104346 E=     -386.0433631034 steps=  661 RMS= 0.96852E-03 Markov E=    -402.0506002     t=   413834.5
Qu     104347 E=     -402.4255000314 steps=  511 RMS= 0.86673E-03 Markov E=    -402.0506002     t=   413836.2
Qu     104348 E=     -390.6291246284 steps=  660 RMS= 0.93126E-03 Markov E=    -402.4255000     t=   413838.8
Qu     104349 E=     -399.0320073915 steps=  536 RMS= 0.95990E-03 Markov E=    -402.4255000     t=   413840.7
Qu     104350 E=     -392.3959916669 steps= 1316 RMS= 0.97962E-03 Markov E=    -402.4255000     t=   413846.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     104351 E=     -378.9673572546 steps=  630 RMS= 0.86936E-03 Markov E=    -402.4255000     t=   413849.0
Qu     104352 E=     -402.4254219368 steps=  443 RMS= 0.90780E-03 Markov E=    -402.4255000     t=   413850.4
Qu     104353 E=     -401.6928742507 steps=  573 RMS= 0.96853E-03 Markov E=    -402.4254219     t=   413852.6
Qu     104354 E=     -403.3264067822 steps=  680 RMS= 0.99176E-03 Markov E=    -401.6928743     t=   413855.3
Qu     104355 E=     -387.2879667585 steps= 1012 RMS= 0.99454E-03 Markov E=    -403.3264068     t=   413859.8
Qu     104356 E=     -390.0221548910 steps=  867 RMS= 0.83349E-03 Markov E=    -403.3264068     t=   413863.6
Qu     104357 E=     -403.3264073702 steps=  365 RMS= 0.73948E-03 Markov E=    -403.3264068     t=   413864.7
Qu     104358 E=     -392.2019990217 steps=  451 RMS= 0.94658E-03 Markov E=    -403.3264074     t=   413866.1
Qu     104359 E=     -399.1005143765 steps=  597 RMS= 0.72784E-03 Markov E=    -403.3264074     t=   413868.3
Qu     104360 E=     -401.4242108015 steps=  586 RMS= 0.82428E-03 Markov E=    -403.3264074     t=   413870.5
Qu     104361 E=     -402.3688468137 steps=  604 RMS= 0.83576E-03 Markov E=    -401.4242108     t=   413872.7
Qu     104362 E=     -402.3688802301 steps=  675 RMS= 0.98332E-03 Markov E=    -402.3688468     t=   413875.4
Qu     104363 E=     -384.3198292317 steps=  659 RMS= 0.86433E-03 Markov E=    -402.3688802     t=   413877.8
Qu     104364 E=     -393.0544070428 steps= 1248 RMS= 0.83940E-03 Markov E=    -402.3688802     t=   413883.5
Qu     104365 E=     2968.8491021286 steps=  725 RMS= 0.96821E-03 Markov E=    -402.3688802     t=   413886.4
Qu     104366 E=     -396.9573750037 steps=  839 RMS= 0.93415E-03 Markov E=    -402.3688802     t=   413889.9
Qu     104367 E=     -394.1603177596 steps=  811 RMS= 0.48793E-03 Markov E=    -402.3688802     t=   413893.2
Qu     104368 E=     -386.0527243454 steps=  511 RMS= 0.89096E-03 Markov E=    -402.3688802     t=   413895.0
Qu     104369 E=     -402.3688784898 steps=  452 RMS= 0.93013E-03 Markov E=    -402.3688802     t=   413896.5
Qu     104370 E=     -369.0015938107 steps=  775 RMS= 0.88566E-03 Markov E=    -402.3688785     t=   413899.7
Qu     104371 E=     -383.2098261544 steps=  600 RMS= 0.91858E-03 Markov E=    -402.3688785     t=   413901.7
Qu     104372 E=     -385.6400630958 steps=  826 RMS= 0.78454E-03 Markov E=    -402.3688785     t=   413905.2
Qu     104373 E=     -402.3688722132 steps=  479 RMS= 0.80693E-03 Markov E=    -402.3688785     t=   413906.7
Qu     104374 E=     -398.1374037901 steps=  526 RMS= 0.98612E-03 Markov E=    -402.3688722     t=   413908.6
Qu     104375 E=     -378.3745578605 steps=  737 RMS= 0.68771E-03 Markov E=    -402.3688722     t=   413911.5
Qu     104376 E=     -397.2216436030 steps=  737 RMS= 0.96233E-03 Markov E=    -402.3688722     t=   413914.2
Qu     104377 E=     -401.9245219282 steps=  442 RMS= 0.95459E-03 Markov E=    -402.3688722     t=   413915.6
Qu     104378 E=     -395.0538308481 steps=  696 RMS= 0.78192E-03 Markov E=    -401.9245219     t=   413918.2
Qu     104379 E=     -386.4695771257 steps=  767 RMS= 0.94782E-03 Markov E=    -401.9245219     t=   413921.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104380  did not converge
Qu     104380 E=  1068568.3797780410 steps= 7113 RMS= 0.35077E-01 Markov E=    -401.9245219     t=   413960.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104381  did not converge
Qu     104381 E=  2326727.2480833740 steps= 9783 RMS= 0.32101E-01 Markov E=    -401.9245219     t=   414002.2
Qu     104382 E=     -399.8654671145 steps=  808 RMS= 0.66584E-03 Markov E=    -401.9245219     t=   414004.9
Qu     104383 E=   149740.6177042920 steps= 3649 RMS= 0.99078E-03 Markov E=    -401.9245219     t=   414020.1
Qu     104384 E=     -381.8733840478 steps=  615 RMS= 0.98008E-03 Markov E=    -401.9245219     t=   414022.0
Qu     104385 E=     -393.1064586800 steps=  463 RMS= 0.95616E-03 Markov E=    -401.9245219     t=   414023.3
Qu     104386 E=     -392.2004851686 steps=  691 RMS= 0.67777E-03 Markov E=    -401.9245219     t=   414025.6
Qu     104387 E=     -401.4391089771 steps=  659 RMS= 0.96104E-03 Markov E=    -401.9245219     t=   414027.7
Qu     104388 E=     -400.7561332033 steps=  351 RMS= 0.91934E-03 Markov E=    -401.4391090     t=   414028.6
Qu     104389 E=   145923.7112262001 steps= 3976 RMS= 0.88012E-03 Markov E=    -400.7561332     t=   414045.4
Qu     104390 E=     -400.7561817154 steps=  446 RMS= 0.56934E-03 Markov E=    -400.7561332     t=   414046.6
Qu     104391 E=     -397.8861823702 steps=  618 RMS= 0.76401E-03 Markov E=    -400.7561817     t=   414048.6
Qu     104392 E=     -391.0995754338 steps=  721 RMS= 0.57161E-03 Markov E=    -400.7561817     t=   414051.5
Qu     104393 E=     -397.2090504133 steps=  783 RMS= 0.89436E-03 Markov E=    -400.7561817     t=   414054.7
Qu     104394 E=     -400.7561606320 steps=  604 RMS= 0.97275E-03 Markov E=    -400.7561817     t=   414057.0
Qu     104395 E=     -397.5493778654 steps=  486 RMS= 0.93424E-03 Markov E=    -400.7561606     t=   414058.6
Qu     104396 E=     -390.6012128050 steps=  754 RMS= 0.90178E-03 Markov E=    -400.7561606     t=   414061.6
Qu     104397 E=     -388.2604486412 steps=  472 RMS= 0.86566E-03 Markov E=    -400.7561606     t=   414063.1
Qu     104398 E=     -394.8116468669 steps=  548 RMS= 0.99223E-03 Markov E=    -400.7561606     t=   414065.1
WARNING - Quench  104399  did not converge
Qu     104399 E=   977998.4781250588 steps=10000 RMS= 0.10954     Markov E=    -400.7561606     t=   414114.3
Qu     104400 E=     -397.4964898035 steps=  761 RMS= 0.66830E-03 Markov E=    -400.7561606     t=   414117.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     104401 E=     -390.8100320816 steps=  744 RMS= 0.93950E-03 Markov E=    -400.7561606     t=   414120.6
Qu     104402 E=     -397.0206879675 steps=  721 RMS= 0.92445E-03 Markov E=    -400.7561606     t=   414123.6
Qu     104403 E=     -397.3035488404 steps=  487 RMS= 0.87828E-03 Markov E=    -400.7561606     t=   414125.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104404  did not converge
Qu     104404 E=   387913.3456347327 steps= 9689 RMS= 0.22435E-02 Markov E=    -400.7561606     t=   414171.0
Qu     104405 E=     -394.6171288493 steps=  814 RMS= 0.90105E-03 Markov E=    -400.7561606     t=   414173.8
Qu     104406 E=     -393.3708401552 steps=  852 RMS= 0.70855E-03 Markov E=    -400.7561606     t=   414176.8
Qu     104407 E=     2971.2549282064 steps=  943 RMS= 0.94829E-03 Markov E=    -400.7561606     t=   414180.2
Qu     104408 E=     -394.7731992658 steps=  632 RMS= 0.82452E-03 Markov E=    -400.7561606     t=   414182.2
Qu     104409 E=     -399.8693027805 steps=  642 RMS= 0.99865E-03 Markov E=    -400.7561606     t=   414184.3
Qu     104410 E=     -400.7560995166 steps=  339 RMS= 0.98149E-03 Markov E=    -400.7561606     t=   414185.2
Qu     104411 E=     -396.0825682849 steps=  679 RMS= 0.80269E-03 Markov E=    -400.7560995     t=   414187.4
Qu     104412 E=     -394.6471924868 steps=  471 RMS= 0.94614E-03 Markov E=    -400.7560995     t=   414188.7
Qu     104413 E=     -394.9092762477 steps=  608 RMS= 0.89197E-03 Markov E=    -400.7560995     t=   414190.7
Qu     104414 E=     -400.4741282428 steps=  615 RMS= 0.84936E-03 Markov E=    -400.7560995     t=   414192.7
Qu     104415 E=     -400.9834854559 steps=  654 RMS= 0.96732E-03 Markov E=    -400.4741282     t=   414194.7
Qu     104416 E=     -401.9405979853 steps=  573 RMS= 0.88096E-03 Markov E=    -400.9834855     t=   414196.5
Qu     104417 E=     2105.0622206563 steps=  680 RMS= 0.89805E-03 Markov E=    -401.9405980     t=   414198.8
Qu     104418 E=     -383.4674143973 steps=  780 RMS= 0.80658E-03 Markov E=    -401.9405980     t=   414201.4
Qu     104419 E=     -396.0822865561 steps=  544 RMS= 0.87597E-03 Markov E=    -401.9405980     t=   414203.1
Qu     104420 E=     -398.9293495337 steps=  775 RMS= 0.99347E-03 Markov E=    -401.9405980     t=   414205.7
Qu     104421 E=     -396.8781674780 steps=  655 RMS= 0.97199E-03 Markov E=    -401.9405980     t=   414207.8
Qu     104422 E=     -401.9252751667 steps=  398 RMS= 0.64215E-03 Markov E=    -401.9405980     t=   414208.8
Qu     104423 E=   145915.4968846342 steps= 5019 RMS= 0.83255E-03 Markov E=    -401.9252752     t=   414230.2
WARNING - Quench  104424  did not converge
Qu     104424 E=  1854194.0486160340 steps=10000 RMS=  1.2204     Markov E=    -401.9252752     t=   414272.3
Qu     104425 E=     -394.0577740926 steps=  801 RMS= 0.44501E-03 Markov E=    -401.9252752     t=   414275.0
Qu     104426 E=     -400.3011157805 steps=  760 RMS= 0.93041E-03 Markov E=    -401.9252752     t=   414277.6
WARNING - Quench  104427  did not converge
Qu     104427 E=  1006199.6645775870 steps=10000 RMS= 0.95592     Markov E=    -401.9252752     t=   414321.2
Qu     104428 E=     -396.4452885061 steps=  488 RMS= 0.78879E-03 Markov E=    -401.9252752     t=   414322.8
Qu     104429 E=     -391.5870513274 steps=  890 RMS= 0.71861E-03 Markov E=    -401.9252752     t=   414326.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104430  did not converge
Qu     104430 E=   419398.7635925199 steps= 9695 RMS= 0.24964E-02 Markov E=    -401.9252752     t=   414375.9
Qu     104431 E=     -383.2859073032 steps=  789 RMS= 0.92076E-03 Markov E=    -401.9252752     t=   414378.6
Qu     104432 E=     -390.2477056179 steps=  540 RMS= 0.87804E-03 Markov E=    -401.9252752     t=   414380.2
Qu     104433 E=     -401.9245203528 steps=  636 RMS= 0.72993E-03 Markov E=    -401.9252752     t=   414382.3
Qu     104434 E=     -401.9243964812 steps=  642 RMS= 0.96912E-03 Markov E=    -401.9245204     t=   414384.4
Qu     104435 E=     -401.9245566825 steps=  612 RMS= 0.86599E-03 Markov E=    -401.9243965     t=   414386.4
Qu     104436 E=     -394.7350565443 steps=  758 RMS= 0.71752E-03 Markov E=    -401.9245567     t=   414388.9
Qu     104437 E=     -402.0533866481 steps=  886 RMS= 0.96791E-03 Markov E=    -401.9245567     t=   414392.0
Qu     104438 E=     -403.2672585163 steps=  453 RMS= 0.94603E-03 Markov E=    -402.0533866     t=   414393.3
WARNING - Quench  104439  did not converge
Qu     104439 E=   940718.5765202247 steps=10000 RMS=  5.8645     Markov E=    -403.2672585     t=   414435.5
Qu     104440 E=     -398.1756702708 steps= 1146 RMS= 0.99498E-03 Markov E=    -403.2672585     t=   414439.5
Qu     104441 E=     -403.2671846749 steps=  420 RMS= 0.96806E-03 Markov E=    -403.2672585     t=   414440.7
Qu     104442 E=     -396.8354550689 steps= 1092 RMS= 0.94403E-03 Markov E=    -403.2671847     t=   414444.6
Qu     104443 E=     -397.9719373475 steps=  862 RMS= 0.78413E-03 Markov E=    -403.2671847     t=   414447.7
Qu     104444 E=     -403.2672139480 steps=  649 RMS= 0.88673E-03 Markov E=    -403.2671847     t=   414449.8
Qu     104445 E=     -401.5211882258 steps=  655 RMS= 0.70021E-03 Markov E=    -403.2672139     t=   414452.0
Qu     104446 E=     -403.2671045946 steps=  377 RMS= 0.89108E-03 Markov E=    -403.2672139     t=   414453.0
Qu     104447 E=     1920.8860289634 steps=  515 RMS= 0.92615E-03 Markov E=    -403.2671046     t=   414454.5
Qu     104448 E=     -403.0041930286 steps=  492 RMS= 0.89430E-03 Markov E=    -403.2671046     t=   414455.9
Qu     104449 E=     -401.9682225199 steps= 1067 RMS= 0.96079E-03 Markov E=    -403.0041930     t=   414459.9
Qu     104450 E=     -402.5328033316 steps=  453 RMS= 0.73383E-03 Markov E=    -403.0041930     t=   414461.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     104451 E=     -403.0064944818 steps=  454 RMS= 0.95301E-03 Markov E=    -402.5328033     t=   414462.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104452  did not converge
Qu     104452 E=   602347.6541507987 steps= 9020 RMS= 0.80650E-02 Markov E=    -403.0064945     t=   414503.3
Qu     104453 E=     -402.8751250513 steps=  728 RMS= 0.60907E-03 Markov E=    -403.0064945     t=   414505.8
Qu     104454 E=     -393.4602092352 steps= 1056 RMS= 0.54998E-03 Markov E=    -402.8751251     t=   414509.7
Qu     104455 E=     -402.8668443127 steps=  524 RMS= 0.66157E-03 Markov E=    -402.8751251     t=   414511.3
Qu     104456 E=     -396.8128427311 steps=  719 RMS= 0.97379E-03 Markov E=    -402.8668443     t=   414513.7
Qu     104457 E=     -402.8511291200 steps=  589 RMS= 0.86702E-03 Markov E=    -402.8668443     t=   414515.5
Qu     104458 E=     -402.8668128562 steps=  395 RMS= 0.96320E-03 Markov E=    -402.8511291     t=   414516.6
Qu     104459 E=     -402.8667448296 steps=  637 RMS= 0.93739E-03 Markov E=    -402.8668129     t=   414518.7
Qu     104460 E=     -402.8881437990 steps=  460 RMS= 0.90500E-03 Markov E=    -402.8667448     t=   414520.0
Qu     104461 E=     -401.8512464579 steps=  405 RMS= 0.88590E-03 Markov E=    -402.8881438     t=   414521.1
Qu     104462 E=     -401.9930998085 steps=  537 RMS= 0.96000E-03 Markov E=    -401.8512465     t=   414522.7
Qu     104463 E=     -397.9669068945 steps=  651 RMS= 0.73746E-03 Markov E=    -401.9930998     t=   414524.8
Qu     104464 E=     -402.1036041215 steps=  819 RMS= 0.73578E-03 Markov E=    -401.9930998     t=   414527.7
Qu     104465 E=     -390.0487385903 steps=  573 RMS= 0.95074E-03 Markov E=    -402.1036041     t=   414529.5
Qu     104466 E=     -401.9682030629 steps=  445 RMS= 0.90965E-03 Markov E=    -402.1036041     t=   414530.7
Qu     104467 E=     3315.8232788317 steps=  833 RMS= 0.82527E-03 Markov E=    -401.9682031     t=   414533.5
Qu     104468 E=     -386.4232903794 steps=  621 RMS= 0.85812E-03 Markov E=    -401.9682031     t=   414535.5
Qu     104469 E=     -401.8663246799 steps=  507 RMS= 0.88083E-03 Markov E=    -401.9682031     t=   414537.0
Qu     104470 E=     2965.8050890907 steps=  622 RMS= 0.95215E-03 Markov E=    -401.8663247     t=   414539.0
Qu     104471 E=     -403.4254268501 steps=  694 RMS= 0.88364E-03 Markov E=    -401.8663247     t=   414541.3
Qu     104472 E=     -398.5465426510 steps=  641 RMS= 0.96953E-03 Markov E=    -403.4254269     t=   414543.4
Qu     104473 E=     -389.9632215783 steps=  552 RMS= 0.85392E-03 Markov E=    -403.4254269     t=   414545.1
Qu     104474 E=     -402.6906228505 steps=  529 RMS= 0.97594E-03 Markov E=    -403.4254269     t=   414546.7
Qu     104475 E=     -392.3242091375 steps=  709 RMS= 0.73736E-03 Markov E=    -402.6906229     t=   414549.0
Qu     104476 E=     -402.6905425834 steps=  420 RMS= 0.62783E-03 Markov E=    -402.6906229     t=   414550.1
Qu     104477 E=     -397.0163039164 steps=  451 RMS= 0.72466E-03 Markov E=    -402.6905426     t=   414551.4
Qu     104478 E=     -397.1805153848 steps=  436 RMS= 0.97623E-03 Markov E=    -402.6905426     t=   414552.6
Qu     104479 E=     -398.3487053211 steps=  699 RMS= 0.78351E-03 Markov E=    -402.6905426     t=   414554.9
Qu     104480 E=     -403.6547815899 steps=  880 RMS= 0.73540E-03 Markov E=    -398.3487053     t=   414558.0
Qu     104481 E=     -397.0162877210 steps=  504 RMS= 0.76524E-03 Markov E=    -403.6547816     t=   414559.4
Qu     104482 E=     -403.6209499305 steps=  583 RMS= 0.97554E-03 Markov E=    -403.6547816     t=   414561.3
Qu     104483 E=     -402.6897044183 steps=  470 RMS= 0.43255E-03 Markov E=    -403.6209499     t=   414562.6
Qu     104484 E=     -388.9295178996 steps=  446 RMS= 0.98413E-03 Markov E=    -403.6209499     t=   414563.8
Qu     104485 E=     -398.1433686230 steps=  615 RMS= 0.96090E-03 Markov E=    -403.6209499     t=   414565.8
Qu     104486 E=     -403.2984946401 steps=  741 RMS= 0.99495E-03 Markov E=    -403.6209499     t=   414568.3
Qu     104487 E=     -400.1125992333 steps=  799 RMS= 0.57576E-03 Markov E=    -403.2984946     t=   414571.0
Qu     104488 E=     -403.2980870817 steps=  369 RMS= 0.89340E-03 Markov E=    -403.2984946     t=   414571.9
Qu     104489 E=     -403.2980891660 steps=  475 RMS= 0.86450E-03 Markov E=    -403.2980871     t=   414573.3
Qu     104490 E=     -403.2982336749 steps=  523 RMS= 0.94510E-03 Markov E=    -403.2980892     t=   414574.9
Qu     104491 E=     -403.2980706830 steps=  622 RMS= 0.72043E-03 Markov E=    -403.2982337     t=   414576.9
Qu     104492 E=     -398.2954986038 steps=  753 RMS= 0.82918E-03 Markov E=    -403.2980707     t=   414579.4
Qu     104493 E=     -403.3091423157 steps=  712 RMS= 0.80174E-03 Markov E=    -403.2980707     t=   414581.7
Qu     104494 E=     -394.6292971532 steps=  536 RMS= 0.80649E-03 Markov E=    -403.3091423     t=   414583.3
Qu     104495 E=     3281.8927167940 steps=  695 RMS= 0.74837E-03 Markov E=    -403.3091423     t=   414585.6
Qu     104496 E=     -402.6905332584 steps=  645 RMS= 0.93890E-03 Markov E=    -403.3091423     t=   414587.8
WARNING - Quench  104497  did not converge
Qu     104497 E=  1927415.5884131810 steps=10000 RMS= 0.23259     Markov E=    -403.3091423     t=   414630.9
Qu     104498 E=     -403.2981034718 steps=  560 RMS= 0.73871E-03 Markov E=    -403.3091423     t=   414632.6
Qu     104499 E=     -400.9964102582 steps=  873 RMS= 0.90354E-03 Markov E=    -403.2981035     t=   414635.6
Qu     104500 E=     -398.4614744365 steps=  586 RMS= 0.90561E-03 Markov E=    -400.9964103     t=   414637.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     104501 E=     -392.1788078271 steps=  584 RMS= 0.93939E-03 Markov E=    -400.9964103     t=   414639.3
Qu     104502 E=     -402.6905319754 steps=  541 RMS= 0.93337E-03 Markov E=    -400.9964103     t=   414641.0
Qu     104503 E=     -403.6924970113 steps=  777 RMS= 0.93161E-03 Markov E=    -402.6905320     t=   414643.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104504  did not converge
Qu     104504 E=     -400.6988861267 steps=  989 RMS= 0.26466E-01 Markov E=    -403.6924970     t=   414647.2
Qu     104505 E=     -403.2980908282 steps=  483 RMS= 0.84949E-03 Markov E=    -403.6924970     t=   414648.6
Qu     104506 E=     -403.2992600797 steps=  545 RMS= 0.95054E-03 Markov E=    -403.2980908     t=   414650.3
Qu     104507 E=     -403.6810407549 steps=  820 RMS= 0.73868E-03 Markov E=    -403.2992601     t=   414653.0
Qu     104508 E=     -380.6711878948 steps= 1006 RMS= 0.74633E-03 Markov E=    -403.6810408     t=   414656.7
Qu     104509 E=     -387.8298840889 steps=  862 RMS= 0.86189E-03 Markov E=    -403.6810408     t=   414659.7
Qu     104510 E=     -403.6209260593 steps=  561 RMS= 0.96747E-03 Markov E=    -403.6810408     t=   414661.4
Qu     104511 E=     -396.6895621881 steps=  816 RMS= 0.73857E-03 Markov E=    -403.6209261     t=   414664.2
Qu     104512 E=     -392.1151009577 steps=  851 RMS= 0.75646E-03 Markov E=    -403.6209261     t=   414667.1
Qu     104513 E=     -401.8059147764 steps=  517 RMS= 0.96990E-03 Markov E=    -403.6209261     t=   414668.7
Qu     104514 E=     -392.5829184665 steps=  939 RMS= 0.66793E-03 Markov E=    -403.6209261     t=   414672.0
Qu     104515 E=     -397.8464560389 steps=  762 RMS= 0.69356E-03 Markov E=    -403.6209261     t=   414674.7
Qu     104516 E=     -395.4278955615 steps=  470 RMS= 0.95845E-03 Markov E=    -403.6209261     t=   414676.0
Qu     104517 E=     -399.9486392116 steps=  670 RMS= 0.97072E-03 Markov E=    -403.6209261     t=   414678.2
Qu     104518 E=     -403.6231228382 steps=  680 RMS= 0.94834E-03 Markov E=    -403.6209261     t=   414680.5
Qu     104519 E=     -390.3323041055 steps=  516 RMS= 0.98769E-03 Markov E=    -403.6231228     t=   414682.0
Qu     104520 E=     -403.6210006744 steps=  600 RMS= 0.91564E-03 Markov E=    -403.6231228     t=   414683.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104521  did not converge
Qu     104521 E=  1465680.6979240340 steps= 5896 RMS= 0.16911E-01 Markov E=    -403.6210007     t=   414709.9
Qu     104522 E=     -403.2981064452 steps=  557 RMS= 0.86070E-03 Markov E=    -403.6210007     t=   414711.6
Qu     104523 E=     -403.2980865541 steps=  416 RMS= 0.69633E-03 Markov E=    -403.2981064     t=   414712.8
Qu     104524 E=     -403.6210275402 steps=  564 RMS= 0.75571E-03 Markov E=    -403.2980866     t=   414714.5
Qu     104525 E=     -401.7462936603 steps= 1354 RMS= 0.98699E-03 Markov E=    -403.6210275     t=   414719.7
Qu     104526 E=     -392.6512101760 steps=  617 RMS= 0.68416E-03 Markov E=    -403.6210275     t=   414721.7
Qu     104527 E=     -396.3283788921 steps=  607 RMS= 0.89891E-03 Markov E=    -403.6210275     t=   414723.7
Qu     104528 E=     -387.8302316358 steps= 1515 RMS= 0.85703E-03 Markov E=    -403.6210275     t=   414729.5
Qu     104529 E=     -388.5516569726 steps=  896 RMS= 0.71429E-03 Markov E=    -403.6210275     t=   414732.6
Qu     104530 E=     -403.6209995437 steps=  564 RMS= 0.93228E-03 Markov E=    -403.6210275     t=   414734.3
Qu     104531 E=     -397.1805606675 steps=  632 RMS= 0.87016E-03 Markov E=    -403.6209995     t=   414736.4
Qu     104532 E=     -403.6211091068 steps=  578 RMS= 0.96913E-03 Markov E=    -403.6209995     t=   414738.2
Qu     104533 E=     -390.0912077735 steps=  997 RMS= 0.69487E-03 Markov E=    -403.6211091     t=   414741.8
Qu     104534 E=     -403.6210322581 steps=  880 RMS= 0.97120E-03 Markov E=    -403.6211091     t=   414744.9
Qu     104535 E=     -404.4360852398 steps=  664 RMS= 0.89364E-03 Markov E=    -403.6210323     t=   414747.1
Qu     104536 E=     -401.4789340815 steps=  676 RMS= 0.90241E-03 Markov E=    -404.4360852     t=   414749.4
Qu     104537 E=     -404.4283297076 steps=  802 RMS= 0.64116E-03 Markov E=    -404.4360852     t=   414752.1
Qu     104538 E=     -404.4361421645 steps= 1023 RMS= 0.77234E-03 Markov E=    -404.4283297     t=   414755.9
Qu     104539 E=     -404.4361222313 steps=  466 RMS= 0.78187E-03 Markov E=    -404.4361422     t=   414757.3
Qu     104540 E=     -403.9653633501 steps=  584 RMS= 0.90204E-03 Markov E=    -404.4361222     t=   414759.1
Qu     104541 E=     -401.3860322025 steps=  841 RMS= 0.84284E-03 Markov E=    -404.4361222     t=   414762.0
Qu     104542 E=     -401.4788107200 steps=  392 RMS= 0.99486E-03 Markov E=    -401.3860322     t=   414763.1
Qu     104543 E=     -404.4372553222 steps=  892 RMS= 0.88709E-03 Markov E=    -401.4788107     t=   414766.2
Qu     104544 E=     -404.4360941490 steps=  585 RMS= 0.97325E-03 Markov E=    -404.4372553     t=   414768.1
Qu     104545 E=     -404.4558029038 steps=  936 RMS= 0.73781E-03 Markov E=    -404.4360941     t=   414771.4
Qu     104546 E=     -404.4361093903 steps=  597 RMS= 0.87613E-03 Markov E=    -404.4558029     t=   414773.3
Qu     104547 E=     -399.1535323123 steps=  710 RMS= 0.96845E-03 Markov E=    -404.4361094     t=   414775.7
Qu     104548 E=     -404.4711902434 steps=  807 RMS= 0.80905E-03 Markov E=    -404.4361094     t=   414778.4
Qu     104549 E=     -403.6210174724 steps=  503 RMS= 0.55731E-03 Markov E=    -404.4711902     t=   414779.9
Qu     104550 E=     -403.2980801651 steps=  572 RMS= 0.90956E-03 Markov E=    -403.6210175     t=   414781.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     104551 E=     -403.2980925680 steps=  479 RMS= 0.89560E-03 Markov E=    -403.2980802     t=   414783.0
Qu     104552 E=     -395.4372963746 steps=  785 RMS= 0.79841E-03 Markov E=    -403.2980926     t=   414785.7
Qu     104553 E=     -399.7631034652 steps=  742 RMS= 0.73654E-03 Markov E=    -403.2980926     t=   414788.2
Qu     104554 E=     -397.4045768425 steps=  728 RMS= 0.94910E-03 Markov E=    -399.7631035     t=   414790.6
Qu     104555 E=     -399.4555817428 steps=  551 RMS= 0.87229E-03 Markov E=    -399.7631035     t=   414792.3
Qu     104556 E=     -388.5989943141 steps=  859 RMS= 0.50292E-03 Markov E=    -399.4555817     t=   414795.2
Qu     104557 E=     -399.4556009940 steps=  503 RMS= 0.83643E-03 Markov E=    -399.4555817     t=   414796.7
Qu     104558 E=     -388.8718924040 steps=  864 RMS= 0.49002E-03 Markov E=    -399.4556010     t=   414799.7
Qu     104559 E=     -388.3520537460 steps= 1041 RMS= 0.99917E-03 Markov E=    -399.4556010     t=   414803.4
Qu     104560 E=     -400.0753674681 steps=  706 RMS= 0.87918E-03 Markov E=    -399.4556010     t=   414805.7
Qu     104561 E=     -400.3607467761 steps=  741 RMS= 0.83104E-03 Markov E=    -400.0753675     t=   414808.2
Qu     104562 E=     -395.0603846003 steps=  678 RMS= 0.98637E-03 Markov E=    -400.3607468     t=   414810.4
Qu     104563 E=     -377.6281599982 steps=  894 RMS= 0.89932E-03 Markov E=    -400.3607468     t=   414813.4
Qu     104564 E=     -387.3342841669 steps= 1138 RMS= 0.63303E-03 Markov E=    -400.3607468     t=   414817.5
Qu     104565 E=     -397.4866432222 steps=  747 RMS= 0.81887E-03 Markov E=    -400.3607468     t=   414820.0
Qu     104566 E=     -400.0753712777 steps= 1159 RMS= 0.97268E-03 Markov E=    -400.3607468     t=   414824.4
Qu     104567 E=     -400.0753546599 steps=  727 RMS= 0.88187E-03 Markov E=    -400.0753713     t=   414826.8
Qu     104568 E=     -400.4887040336 steps=  710 RMS= 0.89055E-03 Markov E=    -400.0753547     t=   414829.2
Qu     104569 E=     -396.3384980153 steps=  791 RMS= 0.98350E-03 Markov E=    -400.4887040     t=   414831.8
Qu     104570 E=     -400.5453368250 steps=  714 RMS= 0.90015E-03 Markov E=    -400.4887040     t=   414834.1
Qu     104571 E=     -400.5377322692 steps=  525 RMS= 0.92335E-03 Markov E=    -400.5453368     t=   414835.8
Qu     104572 E=     -397.9212955547 steps=  776 RMS= 0.94504E-03 Markov E=    -400.5377323     t=   414838.4
Qu     104573 E=     -400.5377774165 steps= 1032 RMS= 0.96549E-03 Markov E=    -397.9212956     t=   414842.2
Qu     104574 E=     -400.5392590760 steps=  860 RMS= 0.73227E-03 Markov E=    -400.5377774     t=   414845.2
Qu     104575 E=     -401.1180638363 steps=  648 RMS= 0.81258E-03 Markov E=    -400.5392591     t=   414847.3
Qu     104576 E=     -401.1179388552 steps=  510 RMS= 0.99205E-03 Markov E=    -401.1180638     t=   414848.8
Qu     104577 E=     -401.1180662129 steps=  760 RMS= 0.86404E-03 Markov E=    -401.1179389     t=   414851.4
Qu     104578 E=     -394.3926084832 steps=  663 RMS= 0.87885E-03 Markov E=    -401.1180662     t=   414853.6
Qu     104579 E=     -377.6305220500 steps=  826 RMS= 0.80014E-03 Markov E=    -394.3926085     t=   414856.4
Qu     104580 E=     -393.6410043870 steps=  576 RMS= 0.92284E-03 Markov E=    -394.3926085     t=   414858.2
Qu     104581 E=     -394.6472143037 steps=  502 RMS= 0.99607E-03 Markov E=    -394.3926085     t=   414860.0
Qu     104582 E=     -384.5824712500 steps=  957 RMS= 0.98893E-03 Markov E=    -394.6472143     t=   414863.9
Qu     104583 E=     -398.6822581683 steps=  700 RMS= 0.89923E-03 Markov E=    -394.6472143     t=   414866.7
Qu     104584 E=     -395.3782355991 steps= 1148 RMS= 0.94152E-03 Markov E=    -398.6822582     t=   414871.8
Qu     104585 E=     -398.6639451713 steps=  504 RMS= 0.92193E-03 Markov E=    -398.6822582     t=   414873.5
Qu     104586 E=     -398.6507377340 steps=  791 RMS= 0.84308E-03 Markov E=    -398.6639452     t=   414876.8
Qu     104587 E=     -398.7226349791 steps=  802 RMS= 0.81374E-03 Markov E=    -398.6507377     t=   414880.1
Qu     104588 E=     -400.6843804295 steps=  852 RMS= 0.85692E-03 Markov E=    -398.7226350     t=   414883.7
Qu     104589 E=     -392.1344700304 steps=  833 RMS= 0.64687E-03 Markov E=    -400.6843804     t=   414887.2
Qu     104590 E=     -401.1180830755 steps=  483 RMS= 0.82738E-03 Markov E=    -400.6843804     t=   414888.8
Qu     104591 E=     -401.1181106728 steps=  791 RMS= 0.68588E-03 Markov E=    -401.1180831     t=   414892.1
Qu     104592 E=     -401.1180059282 steps=  561 RMS= 0.98333E-03 Markov E=    -401.1181107     t=   414894.1
Qu     104593 E=     -401.1180777010 steps=  635 RMS= 0.95335E-03 Markov E=    -401.1180059     t=   414896.6
Qu     104594 E=     -397.1635388536 steps=  598 RMS= 0.85043E-03 Markov E=    -401.1180777     t=   414898.9
Qu     104595 E=     -400.1494478228 steps=  903 RMS= 0.89014E-03 Markov E=    -401.1180777     t=   414902.5
Qu     104596 E=     -394.8068891318 steps=  862 RMS= 0.59218E-03 Markov E=    -401.1180777     t=   414905.6
Qu     104597 E=     -400.6843703700 steps=  542 RMS= 0.72518E-03 Markov E=    -401.1180777     t=   414907.5
Qu     104598 E=     -391.5574017856 steps=  905 RMS= 0.94328E-03 Markov E=    -401.1180777     t=   414911.2
Qu     104599 E=     -401.1180694095 steps=  789 RMS= 0.85675E-03 Markov E=    -401.1180777     t=   414914.5
Qu     104600 E=     -401.1180246283 steps=  768 RMS= 0.99901E-03 Markov E=    -401.1180694     t=   414917.7
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     104601 E=     -401.1180745459 steps=  763 RMS= 0.96344E-03 Markov E=    -401.1180246     t=   414920.8
Qu     104602 E=     -397.9705501977 steps= 1057 RMS= 0.93639E-03 Markov E=    -401.1180745     t=   414925.5
Qu     104603 E=     -401.1178348483 steps=  950 RMS= 0.99122E-03 Markov E=    -401.1180745     t=   414929.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104604  did not converge
Qu     104604 E=     -398.5328955099 steps=  993 RMS= 0.11907E-01 Markov E=    -401.1178348     t=   414934.1
WARNING - Quench  104605  did not converge
Qu     104605 E=  1173016.4767635470 steps=10000 RMS=  7.8671     Markov E=    -401.1178348     t=   414979.4
Qu     104606 E=     -401.1180588801 steps=  630 RMS= 0.51528E-03 Markov E=    -401.1178348     t=   414981.4
Qu     104607 E=     -395.7770551024 steps=  845 RMS= 0.88757E-03 Markov E=    -401.1180589     t=   414984.1
Qu     104608 E=     -374.1827770398 steps=  674 RMS= 0.92260E-03 Markov E=    -401.1180589     t=   414986.1
WARNING - Quench  104609  did not converge
Qu     104609 E=  1012161.7097903950 steps=10000 RMS= 0.70473     Markov E=    -401.1180589     t=   415030.2
Qu     104610 E=     -401.1180526523 steps=  583 RMS= 0.99778E-03 Markov E=    -401.1180589     t=   415032.1
Qu     104611 E=     -401.1180096205 steps=  603 RMS= 0.83669E-03 Markov E=    -401.1180527     t=   415034.0
Qu     104612 E=     -401.1180035919 steps=  605 RMS= 0.78653E-03 Markov E=    -401.1180096     t=   415035.9
Qu     104613 E=     -401.1180420707 steps=  609 RMS= 0.89435E-03 Markov E=    -401.1180036     t=   415037.9
Qu     104614 E=     -400.1925121210 steps=  797 RMS= 0.79139E-03 Markov E=    -401.1180421     t=   415041.3
Qu     104615 E=     -397.0621720951 steps=  655 RMS= 0.69061E-03 Markov E=    -400.1925121     t=   415043.8
Qu     104616 E=     -395.8870008584 steps=  608 RMS= 0.91450E-03 Markov E=    -400.1925121     t=   415046.1
Qu     104617 E=     -387.9767106919 steps=  600 RMS= 0.67447E-03 Markov E=    -400.1925121     t=   415048.3
Qu     104618 E=     -397.2049826724 steps=  819 RMS= 0.90075E-03 Markov E=    -400.1925121     t=   415051.8
Qu     104619 E=     -400.1732931440 steps=  899 RMS= 0.76447E-03 Markov E=    -400.1925121     t=   415055.7
Qu     104620 E=     3277.4658205212 steps=  784 RMS= 0.81994E-03 Markov E=    -400.1732931     t=   415059.0
Qu     104621 E=     -382.9503577978 steps=  865 RMS= 0.61452E-03 Markov E=    -400.1732931     t=   415062.6
Qu     104622 E=     -376.9060442955 steps=  765 RMS= 0.92365E-03 Markov E=    -400.1732931     t=   415065.7
Qu     104623 E=     -400.1922167895 steps=  619 RMS= 0.84289E-03 Markov E=    -400.1732931     t=   415068.1
Qu     104624 E=     -391.2739730877 steps=  830 RMS= 0.91658E-03 Markov E=    -400.1922168     t=   415071.5
Qu     104625 E=     -393.8264708289 steps=  755 RMS= 0.79575E-03 Markov E=    -400.1922168     t=   415074.5
Qu     104626 E=     -379.8817415713 steps= 1181 RMS= 0.85774E-03 Markov E=    -400.1922168     t=   415079.9
Qu     104627 E=     -381.8398742330 steps= 1012 RMS= 0.97671E-03 Markov E=    -400.1922168     t=   415084.0
Qu     104628 E=     -400.1922864245 steps=  632 RMS= 0.76718E-03 Markov E=    -400.1922168     t=   415086.4
Qu     104629 E=     -398.2782915898 steps=  831 RMS= 0.81454E-03 Markov E=    -400.1922864     t=   415089.9
Qu     104630 E=     -381.2171860770 steps=  683 RMS= 0.95090E-03 Markov E=    -400.1922864     t=   415092.5
Qu     104631 E=     -400.1922175273 steps=  582 RMS= 0.99152E-03 Markov E=    -400.1922864     t=   415094.6
Qu     104632 E=     -397.0218966922 steps=  801 RMS= 0.95677E-03 Markov E=    -400.1922175     t=   415098.0
Qu     104633 E=     -397.1213748959 steps=  629 RMS= 0.91799E-03 Markov E=    -400.1922175     t=   415100.4
Qu     104634 E=     -386.9444231131 steps=  847 RMS= 0.87570E-03 Markov E=    -400.1922175     t=   415103.9
WARNING - Quench  104635  did not converge
Qu     104635 E=  2143830.7011073500 steps=10000 RMS=  2.8344     Markov E=    -400.1922175     t=   415151.5
Qu     104636 E=     -400.6344549605 steps=  814 RMS= 0.65668E-03 Markov E=    -400.1922175     t=   415154.4
Qu     104637 E=     -400.1921351211 steps=  783 RMS= 0.67404E-03 Markov E=    -400.6344550     t=   415157.1
Qu     104638 E=     -400.1921483738 steps=  721 RMS= 0.96329E-03 Markov E=    -400.6344550     t=   415159.6
Qu     104639 E=     -397.3129063973 steps=  899 RMS= 0.42630E-03 Markov E=    -400.6344550     t=   415162.8
Qu     104640 E=     -389.4776864742 steps=  748 RMS= 0.93107E-03 Markov E=    -400.6344550     t=   415165.4
Qu     104641 E=     -397.1147837283 steps= 1211 RMS= 0.92726E-03 Markov E=    -400.6344550     t=   415169.9
WARNING - Quench  104642  did not converge
Qu     104642 E=  1064476.3249048700 steps=10000 RMS= 0.15442     Markov E=    -400.6344550     t=   415213.7
Qu     104643 E=     -380.1829567277 steps=  844 RMS= 0.97623E-03 Markov E=    -400.6344550     t=   415216.3
Qu     104644 E=     -400.1924198863 steps=  833 RMS= 0.94700E-03 Markov E=    -400.6344550     t=   415219.2
Qu     104645 E=     -378.8859713187 steps=  820 RMS= 0.86702E-03 Markov E=    -400.1924199     t=   415222.8
Qu     104646 E=     -393.6455291003 steps=  752 RMS= 0.94396E-03 Markov E=    -400.1924199     t=   415225.9
Qu     104647 E=     -400.1921752328 steps=  519 RMS= 0.88655E-03 Markov E=    -400.1924199     t=   415227.7
Qu     104648 E=     -380.9554155882 steps=  661 RMS= 0.93182E-03 Markov E=    -400.1921752     t=   415230.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104649  did not converge
Qu     104649 E=     -393.4166589050 steps=  996 RMS=  267.73     Markov E=    -400.1921752     t=   415234.5
Qu     104650 E=     -399.4963426493 steps=  549 RMS= 0.82841E-03 Markov E=    -400.1921752     t=   415236.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     104651 E=     -394.6556930768 steps=  465 RMS= 0.85011E-03 Markov E=    -399.4963426     t=   415238.0
Qu     104652 E=     -381.1643938733 steps=  569 RMS= 0.97935E-03 Markov E=    -394.6556931     t=   415240.1
Qu     104653 E=     -395.6107950478 steps=  657 RMS= 0.86289E-03 Markov E=    -394.6556931     t=   415242.6
Qu     104654 E=     -389.6311345570 steps=  756 RMS= 0.72281E-03 Markov E=    -395.6107950     t=   415245.7
Qu     104655 E=     -396.8233761335 steps=  909 RMS= 0.83096E-03 Markov E=    -395.6107950     t=   415249.7
Qu     104656 E=     -396.7955698209 steps=  505 RMS= 0.98916E-03 Markov E=    -396.8233761     t=   415251.4
Qu     104657 E=     -390.6808418617 steps=  881 RMS= 0.92721E-03 Markov E=    -396.7955698     t=   415255.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104658  did not converge
Qu     104658 E=     -368.3660046798 steps=  995 RMS= 0.12120E-01 Markov E=    -396.7955698     t=   415259.7
Qu     104659 E=     -397.2013119159 steps=  768 RMS= 0.89955E-03 Markov E=    -396.7955698     t=   415262.9
Qu     104660 E=     -390.1823019365 steps=  808 RMS= 0.69718E-03 Markov E=    -397.2013119     t=   415265.7
Qu     104661 E=     -389.9099249979 steps=  803 RMS= 0.70751E-03 Markov E=    -397.2013119     t=   415268.9
Qu     104662 E=     -397.2013456365 steps=  669 RMS= 0.92026E-03 Markov E=    -397.2013119     t=   415271.6
Qu     104663 E=     -387.1790357025 steps=  626 RMS= 0.98682E-03 Markov E=    -397.2013456     t=   415273.9
Qu     104664 E=     -397.2014046271 steps=  678 RMS= 0.56622E-03 Markov E=    -397.2013456     t=   415276.6
Qu     104665 E=     -396.0719377664 steps=  815 RMS= 0.71521E-03 Markov E=    -397.2014046     t=   415280.0
Qu     104666 E=     -396.8225589836 steps=  856 RMS= 0.92637E-03 Markov E=    -397.2014046     t=   415283.6
Qu     104667 E=     -389.5653480434 steps=  777 RMS= 0.77479E-03 Markov E=    -396.8225590     t=   415286.8
Qu     104668 E=     -391.4380791453 steps=  973 RMS= 0.92755E-03 Markov E=    -396.8225590     t=   415291.1
Qu     104669 E=     -388.7600410917 steps=  914 RMS= 0.87942E-03 Markov E=    -396.8225590     t=   415294.9
Qu     104670 E=     -383.5311773182 steps=  860 RMS= 0.82820E-03 Markov E=    -396.8225590     t=   415298.4
Qu     104671 E=     -383.6018026907 steps=  493 RMS= 0.99809E-03 Markov E=    -396.8225590     t=   415300.0
Qu     104672 E=     -396.3667990759 steps=  659 RMS= 0.73669E-03 Markov E=    -396.8225590     t=   415302.6
Qu     104673 E=     -396.3659775302 steps=  748 RMS= 0.85671E-03 Markov E=    -396.3667991     t=   415305.7
WARNING - Quench  104674  did not converge
Qu     104674 E=  1453605.5069116030 steps=10000 RMS=  2.3211     Markov E=    -396.3659775     t=   415348.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104675  did not converge
Qu     104675 E=  1071508.9672817400 steps= 7191 RMS= 0.31500E-01 Markov E=    -396.3659775     t=   415379.8
Qu     104676 E=     -396.3668420432 steps=  541 RMS= 0.99166E-03 Markov E=    -396.3659775     t=   415381.8
Qu     104677 E=     -374.8887170290 steps=  664 RMS= 0.91811E-03 Markov E=    -396.3668420     t=   415384.4
Qu     104678 E=     -386.8445589871 steps= 1039 RMS= 0.87600E-03 Markov E=    -396.3668420     t=   415389.0
Qu     104679 E=     -396.3668291015 steps=  463 RMS= 0.91708E-03 Markov E=    -396.3668420     t=   415390.6
Qu     104680 E=     -395.6155322706 steps=  662 RMS= 0.78923E-03 Markov E=    -396.3668291     t=   415393.1
Qu     104681 E=     -396.3665785719 steps=  622 RMS= 0.97995E-03 Markov E=    -395.6155323     t=   415395.5
Qu     104682 E=     -396.3668485012 steps=  881 RMS= 0.89826E-03 Markov E=    -396.3665786     t=   415399.1
Qu     104683 E=     -395.3211970780 steps=  735 RMS= 0.78249E-03 Markov E=    -396.3668485     t=   415402.1
Qu     104684 E=     -389.8169033593 steps=  797 RMS= 0.84393E-03 Markov E=    -396.3668485     t=   415405.3
WARNING - Quench  104685  did not converge
Qu     104685 E=   915143.3725984604 steps=10000 RMS= 0.22729     Markov E=    -396.3668485     t=   415456.2
Qu     104686 E=     -394.3242173782 steps=  802 RMS= 0.94513E-03 Markov E=    -396.3668485     t=   415459.6
Qu     104687 E=     -396.3668473897 steps=  464 RMS= 0.99274E-03 Markov E=    -396.3668485     t=   415461.1
Qu     104688 E=     -373.2700070532 steps=  869 RMS= 0.82633E-03 Markov E=    -396.3668474     t=   415464.6
Qu     104689 E=     -384.0430901569 steps=  828 RMS= 0.78362E-03 Markov E=    -396.3668474     t=   415467.9
Qu     104690 E=     -396.1945350345 steps=  978 RMS= 0.91076E-03 Markov E=    -396.3668474     t=   415472.1
Qu     104691 E=     -386.0286543529 steps= 1291 RMS= 0.54553E-03 Markov E=    -396.1945350     t=   415478.2
Qu     104692 E=     -392.2793173970 steps=  612 RMS= 0.93706E-03 Markov E=    -396.1945350     t=   415480.5
Qu     104693 E=     -393.0792110323 steps=  698 RMS= 0.69186E-03 Markov E=    -396.1945350     t=   415483.3
Qu     104694 E=     -386.7624899117 steps=  840 RMS= 0.85978E-03 Markov E=    -396.1945350     t=   415486.7
Qu     104695 E=     -396.3668441276 steps=  650 RMS= 0.98110E-03 Markov E=    -396.1945350     t=   415489.1
Qu     104696 E=     -395.1687239547 steps=  891 RMS= 0.87844E-03 Markov E=    -396.3668441     t=   415492.8
Qu     104697 E=     -396.3667315624 steps=  620 RMS= 0.98952E-03 Markov E=    -396.3668441     t=   415495.2
Qu     104698 E=     -396.3583607514 steps=  984 RMS= 0.71930E-03 Markov E=    -396.3667316     t=   415499.6
Qu     104699 E=     -387.7309013193 steps=  731 RMS= 0.92357E-03 Markov E=    -396.3583608     t=   415502.5
Qu     104700 E=     -376.0527215058 steps=  663 RMS= 0.97884E-03 Markov E=    -396.3583608     t=   415505.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     104701 E=     -386.7349718406 steps=  738 RMS= 0.93316E-03 Markov E=    -396.3583608     t=   415508.1
Qu     104702 E=     -393.1600683067 steps= 1446 RMS= 0.95880E-03 Markov E=    -396.3583608     t=   415514.6
Qu     104703 E=     -388.1267512899 steps=  623 RMS= 0.86621E-03 Markov E=    -396.3583608     t=   415516.9
WARNING - Quench  104704  did not converge
Qu     104704 E=  1455808.2497855490 steps=10000 RMS=  5.4920     Markov E=    -396.3583608     t=   415563.3
Qu     104705 E=     -394.6556098551 steps=  475 RMS= 0.86132E-03 Markov E=    -396.3583608     t=   415564.6
Qu     104706 E=     -377.8323912049 steps=  845 RMS= 0.75410E-03 Markov E=    -396.3583608     t=   415567.5
Qu     104707 E=     -389.9545791323 steps=  577 RMS= 0.97087E-03 Markov E=    -396.3583608     t=   415569.2
Qu     104708 E=     -396.1771034914 steps=  583 RMS= 0.92963E-03 Markov E=    -396.3583608     t=   415571.1
Qu     104709 E=     -396.3691797225 steps=  729 RMS= 0.64255E-03 Markov E=    -396.1771035     t=   415573.5
Qu     104710 E=     -396.7956801441 steps=  514 RMS= 0.85323E-03 Markov E=    -396.3691797     t=   415575.0
Qu     104711 E=     -397.1033762897 steps=  776 RMS= 0.67410E-03 Markov E=    -396.7956801     t=   415577.6
Qu     104712 E=     -392.3852292074 steps=  976 RMS= 0.85445E-03 Markov E=    -397.1033763     t=   415581.8
Qu     104713 E=     -381.2672527257 steps=  829 RMS= 0.81702E-03 Markov E=    -392.3852292     t=   415585.2
Qu     104714 E=     -397.2085764083 steps=  869 RMS= 0.77442E-03 Markov E=    -392.3852292     t=   415588.8
Qu     104715 E=     -397.2037757577 steps=  659 RMS= 0.84727E-03 Markov E=    -397.2085764     t=   415591.4
Qu     104716 E=     -397.2013001225 steps=  543 RMS= 0.95090E-03 Markov E=    -397.2037758     t=   415593.3
Qu     104717 E=     -392.3438048810 steps=  781 RMS= 0.99053E-03 Markov E=    -397.2013001     t=   415596.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104718  did not converge
Qu     104718 E=  1044795.0854206280 steps= 9479 RMS= 0.12364E-01 Markov E=    -397.2013001     t=   415643.0
Qu     104719 E=     -379.5075609945 steps=  584 RMS= 0.97240E-03 Markov E=    -397.2013001     t=   415645.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104720  did not converge
Qu     104720 E=     -396.5831912502 steps=  992 RMS= 0.55701E-01 Markov E=    -397.2013001     t=   415649.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104721  did not converge
Qu     104721 E=     -390.9120589620 steps=  986 RMS= 0.65965E-01 Markov E=    -396.5831913     t=   415654.0
Qu     104722 E=     -385.5892538902 steps= 1181 RMS= 0.74221E-03 Markov E=    -396.5831913     t=   415659.0
Qu     104723 E=     -396.6577401492 steps=  815 RMS= 0.73822E-03 Markov E=    -396.5831913     t=   415662.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104724  did not converge
Qu     104724 E=     -379.4890649760 steps=  998 RMS= 0.53359E-01 Markov E=    -396.6577401     t=   415666.6
Qu     104725 E=     -392.8019386900 steps=  632 RMS= 0.92013E-03 Markov E=    -396.6577401     t=   415668.9
Qu     104726 E=     -392.1136943349 steps=  824 RMS= 0.63686E-03 Markov E=    -396.6577401     t=   415672.2
Qu     104727 E=     3321.7199177553 steps=  828 RMS= 0.95705E-03 Markov E=    -396.6577401     t=   415675.6
Qu     104728 E=     -385.0992154742 steps=  771 RMS= 0.57579E-03 Markov E=    -396.6577401     t=   415678.6
Qu     104729 E=     -396.6717264766 steps=  779 RMS= 0.85238E-03 Markov E=    -396.6577401     t=   415681.7
Qu     104730 E=     -391.9418278938 steps= 1107 RMS= 0.72096E-03 Markov E=    -396.6717265     t=   415686.6
Qu     104731 E=     -382.2487473138 steps= 1109 RMS= 0.84446E-03 Markov E=    -396.6717265     t=   415691.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104732  did not converge
Qu     104732 E=     3318.3441003406 steps=  996 RMS= 0.16009     Markov E=    -396.6717265     t=   415696.1
Qu     104733 E=     -396.6842711381 steps=  737 RMS= 0.58036E-03 Markov E=    -396.6717265     t=   415699.0
Qu     104734 E=     -388.2286751904 steps=  699 RMS= 0.77272E-03 Markov E=    -396.6842711     t=   415701.6
Qu     104735 E=     -399.1222783856 steps=  517 RMS= 0.83210E-03 Markov E=    -396.6842711     t=   415703.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104736  did not converge
Qu     104736 E=     -396.8046360609 steps=  992 RMS= 0.17971E-01 Markov E=    -399.1222784     t=   415707.8
Qu     104737 E=     -394.2733778639 steps=  605 RMS= 0.94152E-03 Markov E=    -396.8046361     t=   415710.1
Qu     104738 E=     -383.2363756174 steps=  730 RMS= 0.95535E-03 Markov E=    -396.8046361     t=   415712.9
Qu     104739 E=     -396.6554342223 steps=  789 RMS= 0.97126E-03 Markov E=    -396.8046361     t=   415715.7
Qu     104740 E=     -396.6551472444 steps=  469 RMS= 0.96094E-03 Markov E=    -396.6554342     t=   415717.0
Qu     104741 E=     -396.6700116153 steps=  907 RMS= 0.81141E-03 Markov E=    -396.6551472     t=   415720.1
Qu     104742 E=     -395.9142238154 steps=  494 RMS= 0.98776E-03 Markov E=    -396.6700116     t=   415721.6
Qu     104743 E=     -399.8302923191 steps=  629 RMS= 0.83601E-03 Markov E=    -395.9142238     t=   415723.6
Qu     104744 E=     -390.3529678894 steps= 1000 RMS= 0.85028E-03 Markov E=    -399.8302923     t=   415727.2
Qu     104745 E=     -393.0613357478 steps=  843 RMS= 0.83773E-03 Markov E=    -399.8302923     t=   415730.1
WARNING - Quench  104746  did not converge
Qu     104746 E=   419039.4883607478 steps=10000 RMS=  5.9187     Markov E=    -399.8302923     t=   415775.5
Qu     104747 E=     -391.2991126358 steps=  716 RMS= 0.98404E-03 Markov E=    -399.8302923     t=   415777.9
Qu     104748 E=     -399.8453472606 steps=  512 RMS= 0.98270E-03 Markov E=    -399.8302923     t=   415779.5
Qu     104749 E=     -395.9865752836 steps=  892 RMS= 0.94922E-03 Markov E=    -399.8453473     t=   415782.6
Qu     104750 E=   150098.9601449216 steps= 5991 RMS= 0.79483E-03 Markov E=    -399.8453473     t=   415808.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu     104751 E=     -393.5141797440 steps=  699 RMS= 0.79781E-03 Markov E=    -399.8453473     t=   415810.7
Qu     104752 E=     -381.8120315865 steps=  832 RMS= 0.78548E-03 Markov E=    -399.8453473     t=   415813.6
Qu     104753 E=     -393.9144595537 steps=  514 RMS= 0.97660E-03 Markov E=    -399.8453473     t=   415815.1
Qu     104754 E=     -369.7355393771 steps=  649 RMS= 0.98633E-03 Markov E=    -399.8453473     t=   415817.2
Qu     104755 E=     -388.7784199945 steps=  898 RMS= 0.74406E-03 Markov E=    -399.8453473     t=   415820.4
Qu     104756 E=     -393.4619031225 steps=  727 RMS= 0.94269E-03 Markov E=    -399.8453473     t=   415822.9
Qu     104757 E=     -397.3121870121 steps=  776 RMS= 0.80129E-03 Markov E=    -399.8453473     t=   415825.7
Qu     104758 E=     -393.5287098932 steps=  697 RMS= 0.94827E-03 Markov E=    -399.8453473     t=   415828.1
Qu     104759 E=     -393.3972190328 steps=  725 RMS= 0.82342E-03 Markov E=    -399.8453473     t=   415830.6
Qu     104760 E=     -390.6114502074 steps=  655 RMS= 0.90713E-03 Markov E=    -399.8453473     t=   415832.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104761  did not converge
Qu     104761 E=     2104.6167344291 steps=  994 RMS= 0.27911     Markov E=    -399.8453473     t=   415836.3
Qu     104762 E=     -392.1526707256 steps=  627 RMS= 0.76825E-03 Markov E=    -399.8453473     t=   415838.4
Qu     104763 E=     -391.1430159434 steps=  672 RMS= 0.99265E-03 Markov E=    -399.8453473     t=   415840.7
Qu     104764 E=     -397.6490007117 steps=  736 RMS= 0.92552E-03 Markov E=    -399.8453473     t=   415843.2
Qu     104765 E=     -390.5490829840 steps=  488 RMS= 0.90223E-03 Markov E=    -399.8453473     t=   415844.7
Qu     104766 E=   145946.6292192892 steps= 3903 RMS= 0.83048E-03 Markov E=    -399.8453473     t=   415861.3
Qu     104767 E=     -379.6966236393 steps=  932 RMS= 0.95861E-03 Markov E=    -399.8453473     t=   415864.8
Qu     104768 E=     -398.1450580657 steps=  815 RMS= 0.73548E-03 Markov E=    -399.8453473     t=   415867.6
Qu     104769 E=     -389.8995703781 steps=  631 RMS= 0.65103E-03 Markov E=    -399.8453473     t=   415869.6
Qu     104770 E=     -394.0341575914 steps=  656 RMS= 0.71425E-03 Markov E=    -399.8453473     t=   415871.8
Qu     104771 E=     -393.7986488058 steps=  887 RMS= 0.70981E-03 Markov E=    -399.8453473     t=   415874.8
Qu     104772 E=     -398.6903532314 steps=  433 RMS= 0.91059E-03 Markov E=    -399.8453473     t=   415876.0
Qu     104773 E=     -398.0493952281 steps=  767 RMS= 0.92790E-03 Markov E=    -399.8453473     t=   415878.7
Qu     104774 E=     -399.5834622560 steps=  725 RMS= 0.96361E-03 Markov E=    -399.8453473     t=   415881.2
Qu     104775 E=     -393.2978997637 steps=  481 RMS= 0.94864E-03 Markov E=    -399.8453473     t=   415882.6
WARNING - Quench  104776  did not converge
Qu     104776 E=   969219.3834342085 steps=10000 RMS=  2.3208     Markov E=    -399.8453473     t=   415925.9
Qu     104777 E=     -384.0518386022 steps=  752 RMS= 0.89570E-03 Markov E=    -399.8453473     t=   415928.4
Qu     104778 E=     -392.4052944519 steps=  977 RMS= 0.78302E-03 Markov E=    -399.8453473     t=   415931.8
Qu     104779 E=     -385.5020111974 steps=  790 RMS= 0.99413E-03 Markov E=    -399.8453473     t=   415934.6
Qu     104780 E=     -397.9915823457 steps=  602 RMS= 0.84037E-03 Markov E=    -399.8453473     t=   415936.6
Qu     104781 E=     -399.8453327553 steps=  485 RMS= 0.78567E-03 Markov E=    -399.8453473     t=   415938.0
Qu     104782 E=     -390.0068752302 steps=  866 RMS= 0.77139E-03 Markov E=    -399.8453328     t=   415941.7
Qu     104783 E=     -389.6014221971 steps=  503 RMS= 0.99376E-03 Markov E=    -399.8453328     t=   415943.4
Qu     104784 E=     -394.4636558496 steps=  913 RMS= 0.66904E-03 Markov E=    -399.8453328     t=   415947.4
Qu     104785 E=     -393.6506637391 steps=  436 RMS= 0.96349E-03 Markov E=    -399.8453328     t=   415948.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104786  did not converge
Qu     104786 E=     -384.4070560739 steps=  993 RMS= 0.53129E-02 Markov E=    -399.8453328     t=   415953.2
Qu     104787 E=     -400.1245717171 steps=  849 RMS= 0.85311E-03 Markov E=    -399.8453328     t=   415956.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104788  did not converge
Qu     104788 E=     2109.8224242264 steps=  981 RMS= 0.20734     Markov E=    -400.1245717     t=   415960.8
WARNING - Quench  104789  did not converge
Qu     104789 E=  1011119.9647698510 steps=10000 RMS= 0.27629     Markov E=    -400.1245717     t=   416009.6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104790  did not converge
Qu     104790 E=     -391.0929719663 steps=  987 RMS=  1.0692     Markov E=    -400.1245717     t=   416013.1
Qu     104791 E=     -388.1840167535 steps=  812 RMS= 0.76325E-03 Markov E=    -400.1245717     t=   416016.0
Qu     104792 E=     -399.8453189706 steps=  565 RMS= 0.90902E-03 Markov E=    -400.1245717     t=   416017.8
Qu     104793 E=     -375.4806031936 steps=  687 RMS= 0.76557E-03 Markov E=    -399.8453190     t=   416020.1
Qu     104794 E=     -399.8452772526 steps=  782 RMS= 0.42846E-03 Markov E=    -399.8453190     t=   416022.9
Qu     104795 E=     -399.9195625794 steps=  863 RMS= 0.88571E-03 Markov E=    -399.8452773     t=   416025.9
Qu     104796 E=     2104.7254438249 steps=  899 RMS= 0.76972E-03 Markov E=    -399.9195626     t=   416029.1
Qu     104797 E=     -400.0000629568 steps=  956 RMS= 0.97797E-03 Markov E=    -399.9195626     t=   416033.4
Qu     104798 E=     -396.7898070422 steps=  831 RMS= 0.95126E-03 Markov E=    -400.0000630     t=   416036.9
Qu     104799 E=     -388.5139245594 steps=  968 RMS= 0.96585E-03 Markov E=    -400.0000630     t=   416040.8
Qu     104800 E=     -381.9953357635 steps=  806 RMS= 0.95519E-03 Markov E=    -400.0000630     t=   416043.5
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     104801 E=     -387.1275492402 steps=  625 RMS= 0.99308E-03 Markov E=    -400.0000630     t=   416045.6
Qu     104802 E=     -399.8452960314 steps=  380 RMS= 0.71084E-03 Markov E=    -400.0000630     t=   416046.6
Qu     104803 E=     -398.2498490061 steps=  492 RMS= 0.73761E-03 Markov E=    -399.8452960     t=   416048.1
Qu     104804 E=     -381.8077015125 steps=  814 RMS= 0.96088E-03 Markov E=    -399.8452960     t=   416050.9
Qu     104805 E=     -395.9214448314 steps=  823 RMS= 0.94229E-03 Markov E=    -399.8452960     t=   416053.7
Qu     104806 E=     3324.9769629315 steps=  897 RMS= 0.99390E-03 Markov E=    -399.8452960     t=   416056.9
Qu     104807 E=     -399.8452224758 steps=  818 RMS= 0.89925E-03 Markov E=    -399.8452960     t=   416059.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104808  did not converge
Qu     104808 E=     -389.7421222344 steps=  996 RMS= 0.15180     Markov E=    -399.8452225     t=   416063.4
Qu     104809 E=     3297.9571187764 steps=  857 RMS= 0.99307E-03 Markov E=    -399.8452225     t=   416066.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104810  did not converge
Qu     104810 E=     -395.7493039921 steps=  989 RMS= 0.23000E-01 Markov E=    -399.8452225     t=   416071.5
Qu     104811 E=     -399.8453263752 steps=  485 RMS= 0.92816E-03 Markov E=    -399.8452225     t=   416073.0
Qu     104812 E=     -392.0918997582 steps=  942 RMS= 0.73177E-03 Markov E=    -399.8453264     t=   416077.1
Qu     104813 E=     -384.7875606598 steps= 1088 RMS= 0.75629E-03 Markov E=    -399.8453264     t=   416082.0
Qu     104814 E=     -399.8452858773 steps=  455 RMS= 0.84808E-03 Markov E=    -399.8453264     t=   416083.5
Qu     104815 E=     -386.5479466486 steps=  661 RMS= 0.64323E-03 Markov E=    -399.8452859     t=   416086.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104816  did not converge
Qu     104816 E=   417284.3349072116 steps= 6963 RMS= 0.68273E-02 Markov E=    -399.8452859     t=   416123.9
Qu     104817 E=     -393.8846651080 steps=  410 RMS= 0.90483E-03 Markov E=    -399.8452859     t=   416125.2
Qu     104818 E=     -398.3988249153 steps=  699 RMS= 0.97034E-03 Markov E=    -399.8452859     t=   416128.1
Qu     104819 E=     -391.7172720913 steps=  935 RMS= 0.54979E-03 Markov E=    -398.3988249     t=   416132.1
Qu     104820 E=     -393.8889201077 steps=  832 RMS= 0.98949E-03 Markov E=    -398.3988249     t=   416135.7
Qu     104821 E=     2986.0624813595 steps=  791 RMS= 0.93108E-03 Markov E=    -398.3988249     t=   416138.9
Qu     104822 E=     -394.0223392912 steps=  517 RMS= 0.99485E-03 Markov E=    -398.3988249     t=   416140.8
Qu     104823 E=     -396.2828088995 steps=  540 RMS= 0.99837E-03 Markov E=    -398.3988249     t=   416142.8
WARNING - Quench  104824  did not converge
Qu     104824 E=   988834.4375572788 steps=10000 RMS=  2.0990     Markov E=    -398.3988249     t=   416191.8
Qu     104825 E=     -388.8351079698 steps=  837 RMS= 0.89744E-03 Markov E=    -398.3988249     t=   416195.4
Qu     104826 E=     2096.2332335345 steps=  746 RMS= 0.74498E-03 Markov E=    -398.3988249     t=   416198.3
Qu     104827 E=     -381.5283806181 steps= 1031 RMS= 0.77518E-03 Markov E=    -398.3988249     t=   416202.8
Qu     104828 E=     -396.2376043419 steps=  545 RMS= 0.99403E-03 Markov E=    -398.3988249     t=   416204.7
Qu     104829 E=     -394.1239774773 steps=  761 RMS= 0.67267E-03 Markov E=    -398.3988249     t=   416207.9
Qu     104830 E=     -394.9959432980 steps=  861 RMS= 0.94802E-03 Markov E=    -398.3988249     t=   416211.6
Qu     104831 E=     -389.3364345712 steps=  895 RMS= 0.77351E-03 Markov E=    -398.3988249     t=   416215.5
WARNING - Quench  104832  did not converge
Qu     104832 E=   598636.1081549739 steps=10000 RMS= 0.23084     Markov E=    -398.3988249     t=   416266.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104833  did not converge
Qu     104833 E=     -395.3612858472 steps=  987 RMS= 0.13097     Markov E=    -398.3988249     t=   416271.2
Qu     104834 E=     -378.9734077966 steps=  724 RMS= 0.92435E-03 Markov E=    -398.3988249     t=   416274.1
Qu     104835 E=     -386.0013571816 steps=  753 RMS= 0.64099E-03 Markov E=    -398.3988249     t=   416277.2
Qu     104836 E=     -397.4295348744 steps=  822 RMS= 0.96675E-03 Markov E=    -398.3988249     t=   416280.7
Qu     104837 E=     -377.9907681770 steps= 1185 RMS= 0.76852E-03 Markov E=    -397.4295349     t=   416286.2
Qu     104838 E=     -394.1384045967 steps=  435 RMS= 0.88907E-03 Markov E=    -397.4295349     t=   416287.7
WARNING - Quench  104839  did not converge
Qu     104839 E=  1038552.0938190080 steps=10000 RMS= 0.36338     Markov E=    -397.4295349     t=   416333.2
Qu     104840 E=     -384.3627994068 steps=  983 RMS= 0.80446E-03 Markov E=    -397.4295349     t=   416336.6
Qu     104841 E=     -387.2208291246 steps=  778 RMS= 0.77862E-03 Markov E=    -397.4295349     t=   416339.3
Qu     104842 E=     -391.0772383622 steps=  706 RMS= 0.82026E-03 Markov E=    -397.4295349     t=   416341.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104843  did not converge
Qu     104843 E=     -384.2329692937 steps=  988 RMS= 0.12498     Markov E=    -397.4295349     t=   416345.3
Qu     104844 E=     -393.0542015979 steps= 1178 RMS= 0.98764E-03 Markov E=    -397.4295349     t=   416349.4
Qu     104845 E=     2093.3210140420 steps=  912 RMS= 0.71270E-03 Markov E=    -397.4295349     t=   416352.6
Qu     104846 E=     -388.3422663763 steps=  934 RMS= 0.65261E-03 Markov E=    -397.4295349     t=   416355.8
Qu     104847 E=     -382.3343477250 steps=  695 RMS= 0.96768E-03 Markov E=    -397.4295349     t=   416358.1
Qu     104848 E=     3279.4301306785 steps=  986 RMS= 0.75079E-03 Markov E=    -397.4295349     t=   416361.7
Qu     104849 E=     -389.7076406848 steps=  520 RMS= 0.97464E-03 Markov E=    -397.4295349     t=   416363.2
Qu     104850 E=     -384.8144073035 steps=  584 RMS= 0.82161E-03 Markov E=    -397.4295349     t=   416365.1
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     104851 E=     -394.8800505021 steps=  606 RMS= 0.87496E-03 Markov E=    -397.4295349     t=   416367.0
Qu     104852 E=     -393.1278439976 steps=  603 RMS= 0.98657E-03 Markov E=    -397.4295349     t=   416369.0
Qu     104853 E=     -389.7114651229 steps=  536 RMS= 0.95058E-03 Markov E=    -397.4295349     t=   416370.6
Qu     104854 E=     -393.9779412377 steps=  580 RMS= 0.92704E-03 Markov E=    -397.4295349     t=   416372.4
Qu     104855 E=     -372.9325301726 steps= 1386 RMS= 0.77662E-03 Markov E=    -397.4295349     t=   416377.7
Qu     104856 E=     -389.5897344552 steps=  856 RMS= 0.97538E-03 Markov E=    -397.4295349     t=   416380.7
Qu     104857 E=     -386.0121671866 steps=  607 RMS= 0.85008E-03 Markov E=    -397.4295349     t=   416382.6
Qu     104858 E=     -389.8061621695 steps=  801 RMS= 0.66045E-03 Markov E=    -397.4295349     t=   416385.4
Qu     104859 E=     -399.3692246089 steps=  636 RMS= 0.92268E-03 Markov E=    -397.4295349     t=   416387.5
Qu     104860 E=     -377.3194136186 steps=  900 RMS= 0.79442E-03 Markov E=    -399.3692246     t=   416390.5
Qu     104861 E=     -384.2553875865 steps=  742 RMS= 0.99262E-03 Markov E=    -399.3692246     t=   416392.9
Qu     104862 E=     -388.3296672840 steps=  948 RMS= 0.80105E-03 Markov E=    -399.3692246     t=   416396.3
Qu     104863 E=     -389.4725665852 steps=  667 RMS= 0.73815E-03 Markov E=    -399.3692246     t=   416398.5
Qu     104864 E=     -384.3633947699 steps=  738 RMS= 0.86341E-03 Markov E=    -399.3692246     t=   416400.9
Qu     104865 E=     -391.8812998101 steps=  802 RMS= 0.80887E-03 Markov E=    -399.3692246     t=   416403.7
Qu     104866 E=     -387.9119058515 steps=  892 RMS= 0.88158E-03 Markov E=    -399.3692246     t=   416406.8
Qu     104867 E=     -392.9312939603 steps=  741 RMS= 0.70202E-03 Markov E=    -399.3692246     t=   416409.3
Qu     104868 E=     -393.1279309030 steps= 1133 RMS= 0.69837E-03 Markov E=    -399.3692246     t=   416413.3
Qu     104869 E=     -386.0797227927 steps=  986 RMS= 0.73799E-03 Markov E=    -399.3692246     t=   416416.9
Qu     104870 E=     -392.1462676744 steps=  803 RMS= 0.87702E-03 Markov E=    -399.3692246     t=   416419.7
Qu     104871 E=     -386.0607645828 steps=  711 RMS= 0.96928E-03 Markov E=    -399.3692246     t=   416422.0
Qu     104872 E=     -393.1279685284 steps= 1107 RMS= 0.75482E-03 Markov E=    -399.3692246     t=   416426.1
Qu     104873 E=     -392.0880774287 steps=  702 RMS= 0.62993E-03 Markov E=    -399.3692246     t=   416428.4
WARNING - Quench  104874  did not converge
Qu     104874 E=  1927429.1567453980 steps=10000 RMS=  1.3396     Markov E=    -399.3692246     t=   416471.6
Qu     104875 E=     -388.8141113193 steps=  793 RMS= 0.69546E-03 Markov E=    -399.3692246     t=   416474.3
Qu     104876 E=     -392.5382530180 steps=  496 RMS= 0.99261E-03 Markov E=    -399.3692246     t=   416475.8
Qu     104877 E=     -393.1278953932 steps=  694 RMS= 0.98248E-03 Markov E=    -399.3692246     t=   416478.2
Qu     104878 E=     -393.1279687199 steps= 1107 RMS= 0.55986E-03 Markov E=    -399.3692246     t=   416483.4
Qu     104879 E=     -391.8536747511 steps=  835 RMS= 0.97639E-03 Markov E=    -399.3692246     t=   416486.9
Qu     104880 E=     -397.1322488312 steps=  582 RMS= 0.73213E-03 Markov E=    -399.3692246     t=   416489.2
Qu     104881 E=     -392.2996107076 steps=  512 RMS= 0.93964E-03 Markov E=    -399.3692246     t=   416490.9
Qu     104882 E=     -391.1936423655 steps=  613 RMS= 0.93308E-03 Markov E=    -399.3692246     t=   416493.2
Qu     104883 E=     -389.5885046041 steps=  766 RMS= 0.72921E-03 Markov E=    -399.3692246     t=   416496.4
Qu     104884 E=     3281.9599096536 steps= 1201 RMS= 0.91946E-03 Markov E=    -399.3692246     t=   416501.9
Qu     104885 E=     -389.7644534377 steps=  499 RMS= 0.80368E-03 Markov E=    -399.3692246     t=   416503.6
Qu     104886 E=     -376.8923652104 steps=  874 RMS= 0.89257E-03 Markov E=    -399.3692246     t=   416507.3
Qu     104887 E=     -392.3741839645 steps=  528 RMS= 0.99714E-03 Markov E=    -399.3692246     t=   416509.2
Qu     104888 E=     -393.1279088231 steps=  855 RMS= 0.77279E-03 Markov E=    -399.3692246     t=   416512.8
Qu     104889 E=     -395.5369016978 steps=  439 RMS= 0.89297E-03 Markov E=    -399.3692246     t=   416514.2
Qu     104890 E=     -393.0139381440 steps=  409 RMS= 0.93488E-03 Markov E=    -399.3692246     t=   416515.5
Qu     104891 E=     -399.9186442250 steps=  515 RMS= 0.97219E-03 Markov E=    -399.3692246     t=   416517.3
WARNING - Quench  104892  did not converge
Qu     104892 E=  1020694.1329197550 steps=10000 RMS= 0.60002     Markov E=    -399.9186442     t=   416560.3
Qu     104893 E=     -394.1382701749 steps=  465 RMS= 0.97987E-03 Markov E=    -399.9186442     t=   416561.6
Qu     104894 E=     -398.6570606130 steps=  828 RMS= 0.95751E-03 Markov E=    -399.9186442     t=   416564.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104895  did not converge
Qu     104895 E=   430542.9280049899 steps= 9304 RMS= 0.39742E-02 Markov E=    -399.9186442     t=   416604.1
Qu     104896 E=     -392.9869438527 steps=  592 RMS= 0.60244E-03 Markov E=    -399.9186442     t=   416606.0
Qu     104897 E=     -378.8189604938 steps=  905 RMS= 0.82396E-03 Markov E=    -399.9186442     t=   416609.2
Qu     104898 E=     -399.9186110208 steps=  349 RMS= 0.89812E-03 Markov E=    -399.9186442     t=   416610.1
Qu     104899 E=     -376.9907663446 steps=  781 RMS= 0.72564E-03 Markov E=    -399.9186110     t=   416612.7
Qu     104900 E=     -393.1278579891 steps=  497 RMS= 0.92957E-03 Markov E=    -399.9186110     t=   416614.1
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     104901 E=     -394.2674774843 steps=  606 RMS= 0.85228E-03 Markov E=    -399.9186110     t=   416616.2
Qu     104902 E=     -388.4542200169 steps=  683 RMS= 0.88014E-03 Markov E=    -399.9186110     t=   416618.4
Qu     104903 E=     -379.3606354266 steps=  693 RMS= 0.82183E-03 Markov E=    -399.9186110     t=   416620.6
Qu     104904 E=     -370.3996056508 steps= 1267 RMS= 0.93814E-03 Markov E=    -399.9186110     t=   416625.2
Qu     104905 E=     -390.1445576907 steps=  723 RMS= 0.97096E-03 Markov E=    -399.9186110     t=   416627.7
Qu     104906 E=     -390.0923550968 steps=  618 RMS= 0.91478E-03 Markov E=    -399.9186110     t=   416629.7
Qu     104907 E=     -377.9317034434 steps=  830 RMS= 0.89148E-03 Markov E=    -399.9186110     t=   416632.5
Qu     104908 E=     -391.8214856555 steps=  503 RMS= 0.67866E-03 Markov E=    -399.9186110     t=   416634.0
Qu     104909 E=     -399.9186550871 steps=  695 RMS= 0.82781E-03 Markov E=    -399.9186110     t=   416636.4
Qu     104910 E=     8743.8761595733 steps=  876 RMS= 0.93392E-03 Markov E=    -399.9186551     t=   416639.6
Qu     104911 E=     -393.8448973740 steps=  927 RMS= 0.66823E-03 Markov E=    -399.9186551     t=   416642.9
Qu     104912 E=     -393.1279076676 steps=  584 RMS= 0.55980E-03 Markov E=    -399.9186551     t=   416644.7
Qu     104913 E=     -391.2812415065 steps=  701 RMS= 0.95636E-03 Markov E=    -399.9186551     t=   416647.0
Qu     104914 E=     -393.1279564071 steps= 1207 RMS= 0.97602E-03 Markov E=    -399.9186551     t=   416651.4
WARNING - Quench  104915  did not converge
Qu     104915 E=  1485960.4090653140 steps=10000 RMS=  3.8063     Markov E=    -399.9186551     t=   416695.8
Qu     104916 E=     -390.6537509728 steps=  421 RMS= 0.97509E-03 Markov E=    -399.9186551     t=   416697.0
Qu     104917 E=     -395.5368899060 steps=  449 RMS= 0.90968E-03 Markov E=    -399.9186551     t=   416698.3
Qu     104918 E=     -384.5128801957 steps=  955 RMS= 0.81286E-03 Markov E=    -399.9186551     t=   416701.7
Qu     104919 E=     -399.9186282733 steps=  427 RMS= 0.95714E-03 Markov E=    -399.9186551     t=   416702.9
Qu     104920 E=     -371.1795843980 steps=  797 RMS= 0.98442E-03 Markov E=    -399.9186283     t=   416705.6
Qu     104921 E=     -396.8921578885 steps=  540 RMS= 0.96628E-03 Markov E=    -399.9186283     t=   416707.5
Qu     104922 E=     -391.2873242217 steps=  604 RMS= 0.80900E-03 Markov E=    -399.9186283     t=   416709.8
Qu     104923 E=     -398.6571452071 steps=  680 RMS= 0.66142E-03 Markov E=    -399.9186283     t=   416712.5
Qu     104924 E=     -391.9355337723 steps=  571 RMS= 0.87348E-03 Markov E=    -399.9186283     t=   416714.6
Qu     104925 E=     -396.3333753807 steps= 1234 RMS= 0.80774E-03 Markov E=    -399.9186283     t=   416720.5
Qu     104926 E=     -388.8817409352 steps=  756 RMS= 0.91122E-03 Markov E=    -396.3333754     t=   416723.6
Qu     104927 E=     -387.8829118453 steps=  808 RMS= 0.93959E-03 Markov E=    -396.3333754     t=   416726.9
Qu     104928 E=     -398.8069753481 steps=  533 RMS= 0.92149E-03 Markov E=    -396.3333754     t=   416728.8
Qu     104929 E=     -394.2878373395 steps=  677 RMS= 0.88557E-03 Markov E=    -398.8069753     t=   416731.5
Qu     104930 E=     -397.8117218412 steps=  613 RMS= 0.82493E-03 Markov E=    -398.8069753     t=   416733.8
Qu     104931 E=     -380.5202087226 steps=  496 RMS= 0.99040E-03 Markov E=    -397.8117218     t=   416735.4
Qu     104932 E=     -392.0901122786 steps=  697 RMS= 0.64571E-03 Markov E=    -397.8117218     t=   416738.2
Qu     104933 E=     -399.3958936214 steps=  443 RMS= 0.93205E-03 Markov E=    -397.8117218     t=   416739.6
WARNING - Quench  104934  did not converge
Qu     104934 E=  1011188.8810375490 steps=10000 RMS=  3.9226     Markov E=    -399.3958936     t=   416784.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104935  did not converge
Qu     104935 E=     -390.3714925831 steps=  993 RMS= 0.66247E-01 Markov E=    -399.3958936     t=   416787.6
Qu     104936 E=     -398.7190953028 steps=  500 RMS= 0.89744E-03 Markov E=    -399.3958936     t=   416789.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104937  did not converge
Qu     104937 E=     -382.7318361787 steps=  992 RMS= 0.98677E-01 Markov E=    -398.7190953     t=   416792.8
Qu     104938 E=     -390.9600871221 steps=  730 RMS= 0.94736E-03 Markov E=    -398.7190953     t=   416795.2
Qu     104939 E=   150006.1288331396 steps= 5180 RMS= 0.80303E-03 Markov E=    -398.7190953     t=   416817.1
Qu     104940 E=     -388.7536936590 steps=  637 RMS= 0.87117E-03 Markov E=    -398.7190953     t=   416819.2
Qu     104941 E=     -390.7945755630 steps=  806 RMS= 0.98041E-03 Markov E=    -398.7190953     t=   416821.9
Qu     104942 E=     -394.8743444923 steps=  718 RMS= 0.99357E-03 Markov E=    -398.7190953     t=   416824.3
Qu     104943 E=     -392.0880914887 steps=  672 RMS= 0.59872E-03 Markov E=    -398.7190953     t=   416826.6
Qu     104944 E=     -391.6564560923 steps=  750 RMS= 0.80338E-03 Markov E=    -398.7190953     t=   416829.0
Qu     104945 E=     -392.0880888905 steps=  674 RMS= 0.83297E-03 Markov E=    -398.7190953     t=   416831.3
Qu     104946 E=     -392.0879461853 steps=  743 RMS= 0.96082E-03 Markov E=    -398.7190953     t=   416833.8
Qu     104947 E=     -379.2310659094 steps=  986 RMS= 0.72021E-03 Markov E=    -398.7190953     t=   416837.3
Qu     104948 E=     -391.5419566642 steps=  753 RMS= 0.68804E-03 Markov E=    -398.7190953     t=   416839.9
Qu     104949 E=     -396.4783316096 steps=  825 RMS= 0.97973E-03 Markov E=    -398.7190953     t=   416843.4
Qu     104950 E=     -386.0809175527 steps=  705 RMS= 0.96950E-03 Markov E=    -398.7190953     t=   416846.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     104951 E=     -391.0270287364 steps=  852 RMS= 0.96649E-03 Markov E=    -398.7190953     t=   416849.6
Qu     104952 E=     -392.0878552588 steps=  819 RMS= 0.89294E-03 Markov E=    -398.7190953     t=   416853.0
Qu     104953 E=     -389.8935015791 steps=  781 RMS= 0.75195E-03 Markov E=    -398.7190953     t=   416856.2
Qu     104954 E=     -390.3350854565 steps=  702 RMS= 0.86853E-03 Markov E=    -398.7190953     t=   416859.0
Qu     104955 E=     -392.3793601924 steps=  439 RMS= 0.94852E-03 Markov E=    -398.7190953     t=   416860.4
Qu     104956 E=     -398.7190765087 steps=  693 RMS= 0.87072E-03 Markov E=    -398.7190953     t=   416863.2
Qu     104957 E=     -390.6638822881 steps=  838 RMS= 0.54132E-03 Markov E=    -398.7190765     t=   416866.8
Qu     104958 E=     -391.2134910988 steps=  491 RMS= 0.80116E-03 Markov E=    -398.7190765     t=   416868.5
Qu     104959 E=     -392.1938937342 steps=  894 RMS= 0.31674E-03 Markov E=    -398.7190765     t=   416872.3
Qu     104960 E=     -397.6176826781 steps=  603 RMS= 0.89506E-03 Markov E=    -398.7190765     t=   416874.5
Qu     104961 E=     -392.0880107570 steps=  481 RMS= 0.76838E-03 Markov E=    -398.7190765     t=   416876.1
Qu     104962 E=     -394.8734001858 steps=  521 RMS= 0.93421E-03 Markov E=    -398.7190765     t=   416877.9
Qu     104963 E=     -398.7191000728 steps=  513 RMS= 0.84881E-03 Markov E=    -398.7190765     t=   416879.7
Qu     104964 E=     -392.6970302103 steps=  442 RMS= 0.88124E-03 Markov E=    -398.7191001     t=   416881.1
Qu     104965 E=     -390.0321662934 steps=  626 RMS= 0.75538E-03 Markov E=    -398.7191001     t=   416883.4
Qu     104966 E=     -377.4220808248 steps=  964 RMS= 0.49038E-03 Markov E=    -398.7191001     t=   416887.6
Qu     104967 E=     -380.0824070979 steps= 1050 RMS= 0.63063E-03 Markov E=    -398.7191001     t=   416892.3
Qu     104968 E=     -377.0098658758 steps=  833 RMS= 0.86324E-03 Markov E=    -398.7191001     t=   416895.7
Qu     104969 E=     -392.0879773053 steps=  674 RMS= 0.98192E-03 Markov E=    -398.7191001     t=   416898.4
Qu     104970 E=     -393.6233535431 steps=  833 RMS= 0.86165E-03 Markov E=    -398.7191001     t=   416901.9
Qu     104971 E=     -389.8109594472 steps=  759 RMS= 0.78699E-03 Markov E=    -398.7191001     t=   416905.0
Qu     104972 E=     -383.8890469091 steps=  424 RMS= 0.80132E-03 Markov E=    -398.7191001     t=   416906.4
Qu     104973 E=     -392.0879816134 steps=  599 RMS= 0.87904E-03 Markov E=    -398.7191001     t=   416908.6
Qu     104974 E=     -397.7699957045 steps=  389 RMS= 0.91921E-03 Markov E=    -398.7191001     t=   416909.7
WARNING - Quench  104975  did not converge
Qu     104975 E=  1009151.7456376640 steps=10000 RMS= 0.54383E-01 Markov E=    -398.7191001     t=   416956.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  104976  did not converge
Qu     104976 E=     3330.6547574892 steps=  990 RMS= 0.29765E-01 Markov E=    -398.7191001     t=   416961.1
Qu     104977 E=     -380.3565649340 steps=  651 RMS= 0.76545E-03 Markov E=    -398.7191001     t=   416963.6
Qu     104978 E=     -383.0100119099 steps=  912 RMS= 0.79132E-03 Markov E=    -398.7191001     t=   416967.5
Qu     104979 E=     -398.7190935662 steps=  395 RMS= 0.85560E-03 Markov E=    -398.7191001     t=   416968.7
Qu     104980 E=     -375.6951376633 steps=  862 RMS= 0.81291E-03 Markov E=    -398.7190936     t=   416972.3
Qu     104981 E=     3277.4950232715 steps=  778 RMS= 0.89951E-03 Markov E=    -398.7190936     t=   416975.1
Qu     104982 E=     -355.6376187465 steps=  848 RMS= 0.63938E-03 Markov E=    -398.7190936     t=   416978.0
Qu     104983 E=     -396.4507569360 steps=  708 RMS= 0.51133E-03 Markov E=    -398.7190936     t=   416980.4
Qu     104984 E=     3321.1811478354 steps= 1150 RMS= 0.99155E-03 Markov E=    -398.7190936     t=   416984.6
Qu     104985 E=     -385.8832286192 steps=  858 RMS= 0.97189E-03 Markov E=    -398.7190936     t=   416987.6
Qu     104986 E=     -392.9379565003 steps=  839 RMS= 0.66075E-03 Markov E=    -398.7190936     t=   416990.6
Qu     104987 E=     -396.4507609666 steps=  730 RMS= 0.95275E-03 Markov E=    -398.7190936     t=   416993.1
Qu     104988 E=     -385.4637982707 steps=  743 RMS= 0.68294E-03 Markov E=    -398.7190936     t=   416995.6
Qu     104989 E=     -393.5612831328 steps=  707 RMS= 0.96099E-03 Markov E=    -398.7190936     t=   416998.0
Qu     104990 E=     -398.6086508428 steps=  416 RMS= 0.93180E-03 Markov E=    -398.7190936     t=   416999.1
Qu     104991 E=     -393.4197590137 steps=  433 RMS= 0.89704E-03 Markov E=    -398.7190936     t=   417000.3
Qu     104992 E=     -389.8934174821 steps=  883 RMS= 0.97889E-03 Markov E=    -398.7190936     t=   417003.5
Qu     104993 E=     -388.0232818716 steps=  843 RMS= 0.96923E-03 Markov E=    -398.7190936     t=   417006.5
Qu     104994 E=     -398.7191069478 steps=  490 RMS= 0.99622E-03 Markov E=    -398.7190936     t=   417007.9
Qu     104995 E=     -390.3165914302 steps=  815 RMS= 0.76328E-03 Markov E=    -398.7191069     t=   417010.7
Qu     104996 E=     -391.0086836950 steps=  473 RMS= 0.78730E-03 Markov E=    -398.7191069     t=   417012.1
Qu     104997 E=     -397.9996394657 steps=  408 RMS= 0.93202E-03 Markov E=    -398.7191069     t=   417013.2
Qu     104998 E=     -397.9995939340 steps=  410 RMS= 0.78291E-03 Markov E=    -397.9996395     t=   417014.3
Qu     104999 E=     -388.7424096211 steps=  771 RMS= 0.81500E-03 Markov E=    -397.9995939     t=   417016.9
Qu     105000 E=     -391.8885035137 steps=  701 RMS= 0.74912E-03 Markov E=    -397.9995939     t=   417019.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     105001 E=     -394.6199428015 steps=  590 RMS= 0.95685E-03 Markov E=    -397.9995939     t=   417021.6
Qu     105002 E=     -399.2035425269 steps=  692 RMS= 0.77733E-03 Markov E=    -397.9995939     t=   417024.4
Qu     105003 E=     -391.0574412710 steps=  786 RMS= 0.85693E-03 Markov E=    -399.2035425     t=   417027.7
Qu     105004 E=     -392.9402072849 steps=  816 RMS= 0.85141E-03 Markov E=    -399.2035425     t=   417031.2
Qu     105005 E=     -391.6589513923 steps=  451 RMS= 0.90326E-03 Markov E=    -399.2035425     t=   417032.6
Qu     105006 E=     -391.1049129363 steps=  672 RMS= 0.74640E-03 Markov E=    -399.2035425     t=   417035.3
Qu     105007 E=     -392.9313102551 steps=  588 RMS= 0.85914E-03 Markov E=    -399.2035425     t=   417037.5
Qu     105008 E=     -388.1794990220 steps=  477 RMS= 0.94982E-03 Markov E=    -399.2035425     t=   417039.0
Qu     105009 E=     -392.9309461727 steps=  658 RMS= 0.98870E-03 Markov E=    -399.2035425     t=   417041.6
Qu     105010 E=     -387.5634339551 steps=  665 RMS= 0.72578E-03 Markov E=    -399.2035425     t=   417044.2
Qu     105011 E=     -390.7557611395 steps=  842 RMS= 0.87608E-03 Markov E=    -399.2035425     t=   417047.8
Qu     105012 E=     -394.4798803449 steps=  412 RMS= 0.96008E-03 Markov E=    -399.2035425     t=   417049.1
Qu     105013 E=     -397.3648356065 steps=  384 RMS= 0.97663E-03 Markov E=    -399.2035425     t=   417050.3
Qu     105014 E=     -394.3940168201 steps=  716 RMS= 0.85729E-03 Markov E=    -397.3648356     t=   417053.2
Qu     105015 E=     -397.3539535542 steps=  477 RMS= 0.98882E-03 Markov E=    -397.3648356     t=   417054.9
Qu     105016 E=     -395.5988173942 steps=  604 RMS= 0.84871E-03 Markov E=    -397.3539536     t=   417057.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105017  did not converge
Qu     105017 E=     -381.0349341389 steps=  995 RMS= 0.21674     Markov E=    -395.5988174     t=   417061.4
Qu     105018 E=     -392.9313799288 steps=  559 RMS= 0.73534E-03 Markov E=    -395.5988174     t=   417063.3
Qu     105019 E=     -394.0386830844 steps=  680 RMS= 0.87995E-03 Markov E=    -395.5988174     t=   417066.0
Qu     105020 E=     -390.3387538607 steps=  838 RMS= 0.72215E-03 Markov E=    -395.5988174     t=   417069.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105021  did not converge
Qu     105021 E=   974560.9432450605 steps= 8865 RMS= 0.31772E-01 Markov E=    -395.5988174     t=   417117.3
Qu     105022 E=     -388.0179708287 steps=  550 RMS= 0.85011E-03 Markov E=    -395.5988174     t=   417119.0
Qu     105023 E=     -384.5258586699 steps=  820 RMS= 0.67817E-03 Markov E=    -395.5988174     t=   417121.8
Qu     105024 E=     3269.6680529555 steps=  906 RMS= 0.94191E-03 Markov E=    -395.5988174     t=   417125.0
Qu     105025 E=     -383.0707284221 steps=  778 RMS= 0.83067E-03 Markov E=    -395.5988174     t=   417127.6
Qu     105026 E=     -391.2142614002 steps=  609 RMS= 0.89406E-03 Markov E=    -395.5988174     t=   417129.6
Qu     105027 E=     -387.6763163216 steps=  525 RMS= 0.94550E-03 Markov E=    -395.5988174     t=   417131.2
Qu     105028 E=     -395.0117359232 steps=  499 RMS= 0.99053E-03 Markov E=    -395.5988174     t=   417132.6
Qu     105029 E=     -391.0894152691 steps=  709 RMS= 0.99761E-03 Markov E=    -395.0117359     t=   417135.0
Qu     105030 E=     -389.3111227357 steps=  615 RMS= 0.87705E-03 Markov E=    -395.0117359     t=   417137.0
Qu     105031 E=     -395.8283744193 steps=  841 RMS= 0.85589E-03 Markov E=    -395.0117359     t=   417140.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105032  did not converge
Qu     105032 E=   968727.2071513123 steps=  249 RMS=  100.49     Markov E=    -395.8283744     t=   417141.4
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     105033 E=     -390.5004696082 steps=  779 RMS= 0.97798E-03 Markov E=    -395.8283744     t=   417144.1
Qu     105034 E=     -392.0867708347 steps=  649 RMS= 0.82092E-03 Markov E=    -395.8283744     t=   417146.3
WARNING - Quench  105035  did not converge
Qu     105035 E=  1419936.3484825040 steps=10000 RMS=  1.8558     Markov E=    -392.0867708     t=   417188.9
Qu     105036 E=     -392.4711616177 steps=  948 RMS= 0.63423E-03 Markov E=    -392.0867708     t=   417192.3
Qu     105037 E=     -392.3595531309 steps=  777 RMS= 0.96394E-03 Markov E=    -392.4711616     t=   417194.9
Qu     105038 E=     -401.6541058222 steps=  761 RMS= 0.73630E-03 Markov E=    -392.3595531     t=   417197.5
Qu     105039 E=     -393.0276919570 steps=  624 RMS= 0.91813E-03 Markov E=    -401.6541058     t=   417199.5
Qu     105040 E=     -401.6516842895 steps=  506 RMS= 0.91447E-03 Markov E=    -401.6541058     t=   417201.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105041  did not converge
Qu     105041 E=     2975.9801439231 steps=  980 RMS= 0.25541     Markov E=    -401.6516843     t=   417204.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105042  did not converge
Qu     105042 E=  1170939.4433569140 steps=  325 RMS=  97.184     Markov E=    -401.6516843     t=   417206.2
Qu     105043 E=     -395.2565338465 steps=  756 RMS= 0.97122E-03 Markov E=    -401.6516843     t=   417208.8
Qu     105044 E=     -395.4894496302 steps=  696 RMS= 0.98526E-03 Markov E=    -401.6516843     t=   417211.1
Qu     105045 E=     -387.4105571525 steps=  527 RMS= 0.85472E-03 Markov E=    -401.6516843     t=   417212.7
Qu     105046 E=     -401.6516582283 steps=  484 RMS= 0.89808E-03 Markov E=    -401.6516843     t=   417214.2
Qu     105047 E=     -391.5403247713 steps=  870 RMS= 0.93690E-03 Markov E=    -401.6516582     t=   417217.3
Qu     105048 E=     -372.8974247256 steps=  864 RMS= 0.61693E-03 Markov E=    -401.6516582     t=   417220.4
Qu     105049 E=     -386.4439421783 steps=  848 RMS= 0.82639E-03 Markov E=    -401.6516582     t=   417223.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105050  did not converge
Qu     105050 E=     -402.0908404234 steps=  985 RMS= 0.22502E-01 Markov E=    -401.6516582     t=   417227.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     105051 E=     -402.1113334849 steps=  344 RMS= 0.98538E-03 Markov E=    -402.0908404     t=   417227.8
Qu     105052 E=     -393.8988673914 steps=  678 RMS= 0.97023E-03 Markov E=    -402.1113335     t=   417230.1
Qu     105053 E=     -402.1113469529 steps=  697 RMS= 0.92524E-03 Markov E=    -402.1113335     t=   417232.5
Qu     105054 E=     -390.7569621746 steps=  707 RMS= 0.58082E-03 Markov E=    -402.1113470     t=   417234.9
Qu     105055 E=     -393.0816056498 steps=  809 RMS= 0.57687E-03 Markov E=    -402.1113470     t=   417237.7
Qu     105056 E=     -402.1113322362 steps=  401 RMS= 0.77940E-03 Markov E=    -402.1113470     t=   417238.8
Qu     105057 E=     -395.2564877901 steps= 1123 RMS= 0.98467E-03 Markov E=    -402.1113322     t=   417242.8
Qu     105058 E=     -394.3483347312 steps=  569 RMS= 0.93985E-03 Markov E=    -402.1113322     t=   417244.8
Qu     105059 E=     -391.6840345640 steps=  468 RMS= 0.83105E-03 Markov E=    -402.1113322     t=   417246.4
Qu     105060 E=     -391.7216320474 steps= 1074 RMS= 0.84801E-03 Markov E=    -402.1113322     t=   417251.3
Qu     105061 E=     -395.2566846487 steps=  783 RMS= 0.76907E-03 Markov E=    -402.1113322     t=   417254.6
Qu     105062 E=     -402.1113144139 steps=  858 RMS= 0.98914E-03 Markov E=    -402.1113322     t=   417258.4
Qu     105063 E=     -391.4309883770 steps=  904 RMS= 0.93097E-03 Markov E=    -402.1113144     t=   417262.4
Qu     105064 E=     -397.2473910201 steps=  769 RMS= 0.90376E-03 Markov E=    -402.1113144     t=   417265.7
Qu     105065 E=     -384.9385596096 steps=  999 RMS= 0.68293E-03 Markov E=    -402.1113144     t=   417270.1
Qu     105066 E=     -396.2061657536 steps=  803 RMS= 0.97542E-03 Markov E=    -402.1113144     t=   417273.6
Qu     105067 E=     -385.1203054923 steps=  676 RMS= 0.78495E-03 Markov E=    -402.1113144     t=   417276.4
Qu     105068 E=     -395.2561160589 steps=  764 RMS= 0.99158E-03 Markov E=    -402.1113144     t=   417279.6
Qu     105069 E=     -385.9710360934 steps=  921 RMS= 0.69698E-03 Markov E=    -402.1113144     t=   417283.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105070  did not converge
Qu     105070 E=   602332.0608272075 steps= 9812 RMS= 0.33296E-01 Markov E=    -402.1113144     t=   417327.5
Qu     105071 E=     -402.1113463026 steps=  378 RMS= 0.74434E-03 Markov E=    -402.1113144     t=   417328.6
Qu     105072 E=     -397.5347086105 steps=  814 RMS= 0.90327E-03 Markov E=    -402.1113463     t=   417331.4
Qu     105073 E=     -380.4827201886 steps= 1458 RMS= 0.75682E-03 Markov E=    -402.1113463     t=   417338.0
Qu     105074 E=     -394.1293463237 steps=  565 RMS= 0.90225E-03 Markov E=    -402.1113463     t=   417340.0
Qu     105075 E=     -395.8248739855 steps=  632 RMS= 0.77251E-03 Markov E=    -402.1113463     t=   417342.5
Qu     105076 E=     -382.7887933592 steps= 1087 RMS= 0.81134E-03 Markov E=    -402.1113463     t=   417347.4
Qu     105077 E=     -387.7613726836 steps=  715 RMS= 0.83187E-03 Markov E=    -402.1113463     t=   417350.2
Qu     105078 E=     -393.0816141864 steps=  758 RMS= 0.85011E-03 Markov E=    -402.1113463     t=   417353.3
Qu     105079 E=     -394.3799667285 steps=  916 RMS= 0.78799E-03 Markov E=    -402.1113463     t=   417357.3
Qu     105080 E=     -393.5320235026 steps=  506 RMS= 0.93073E-03 Markov E=    -402.1113463     t=   417359.0
WARNING - Quench  105081  did not converge
Qu     105081 E=   391230.1438463577 steps=10000 RMS=  1.9152     Markov E=    -402.1113463     t=   417413.2
Qu     105082 E=     -402.9427423609 steps=  422 RMS= 0.96057E-03 Markov E=    -402.1113463     t=   417414.5
WARNING - Quench  105083  did not converge
Qu     105083 E=  1450950.5526780760 steps=10000 RMS=  2.1383     Markov E=    -402.9427424     t=   417468.4
Qu     105084 E=     -396.6164698033 steps=  738 RMS= 0.87096E-03 Markov E=    -402.9427424     t=   417471.5
Qu     105085 E=     -399.9453133980 steps=  686 RMS= 0.99558E-03 Markov E=    -402.9427424     t=   417474.2
Qu     105086 E=     -398.0383990873 steps=  854 RMS= 0.62243E-03 Markov E=    -402.9427424     t=   417477.8
WARNING - Quench  105087  did not converge
Qu     105087 E=   974550.9279222271 steps=10000 RMS=  1.8521     Markov E=    -402.9427424     t=   417528.5
Qu     105088 E=     -383.1911080756 steps=  564 RMS= 0.90454E-03 Markov E=    -402.9427424     t=   417530.6
Qu     105089 E=     -388.1228259396 steps=  922 RMS= 0.89878E-03 Markov E=    -402.9427424     t=   417534.8
Qu     105090 E=     -371.0377171354 steps=  766 RMS= 0.82152E-03 Markov E=    -402.9427424     t=   417537.8
Qu     105091 E=     -382.0322707225 steps=  892 RMS= 0.96333E-03 Markov E=    -402.9427424     t=   417541.5
Qu     105092 E=     -398.7712182390 steps=  777 RMS= 0.70319E-03 Markov E=    -402.9427424     t=   417544.7
Qu     105093 E=     -396.8857951025 steps=  906 RMS= 0.65877E-03 Markov E=    -402.9427424     t=   417548.7
Qu     105094 E=     -396.8857398661 steps=  882 RMS= 0.94262E-03 Markov E=    -402.9427424     t=   417552.4
Qu     105095 E=     -400.9622054091 steps=  480 RMS= 0.95348E-03 Markov E=    -402.9427424     t=   417554.0
Qu     105096 E=     3323.2579079180 steps= 1178 RMS= 0.60752E-03 Markov E=    -402.9427424     t=   417558.9
Qu     105097 E=     -401.5140177021 steps=  456 RMS= 0.98012E-03 Markov E=    -402.9427424     t=   417560.4
Qu     105098 E=     -398.5319614026 steps=  869 RMS= 0.84411E-03 Markov E=    -402.9427424     t=   417564.2
Qu     105099 E=     -399.7426557476 steps=  436 RMS= 0.99268E-03 Markov E=    -402.9427424     t=   417565.6
Qu     105100 E=     -391.4312850595 steps=  450 RMS= 0.86691E-03 Markov E=    -402.9427424     t=   417567.1
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     105101 E=     -397.8635410435 steps=  612 RMS= 0.80610E-03 Markov E=    -402.9427424     t=   417569.5
Qu     105102 E=     -399.2716412315 steps=  849 RMS= 0.79874E-03 Markov E=    -402.9427424     t=   417573.2
Qu     105103 E=     -394.2041317632 steps=  548 RMS= 0.94991E-03 Markov E=    -402.9427424     t=   417575.2
Qu     105104 E=     -405.2170681298 steps=  440 RMS= 0.99559E-03 Markov E=    -402.9427424     t=   417576.7
Qu     105105 E=     -405.2171048579 steps=  524 RMS= 0.91343E-03 Markov E=    -405.2170681     t=   417578.5
Qu     105106 E=     -405.2171069409 steps=  636 RMS= 0.99409E-03 Markov E=    -405.2171049     t=   417581.1
Qu     105107 E=     -395.2271845597 steps=  690 RMS= 0.95749E-03 Markov E=    -405.2171069     t=   417583.8
Qu     105108 E=     -399.2385306569 steps=  482 RMS= 0.84830E-03 Markov E=    -405.2171069     t=   417585.5
Qu     105109 E=     -405.2170978790 steps=  503 RMS= 0.96560E-03 Markov E=    -405.2171069     t=   417587.2
Qu     105110 E=     -405.2171095319 steps=  455 RMS= 0.85887E-03 Markov E=    -405.2170979     t=   417588.7
Qu     105111 E=     -405.2171042571 steps=  463 RMS= 0.77575E-03 Markov E=    -405.2171095     t=   417590.3
Qu     105112 E=     -384.7574175395 steps=  683 RMS= 0.99276E-03 Markov E=    -405.2171043     t=   417592.9
Qu     105113 E=     -405.2170732749 steps=  734 RMS= 0.96330E-03 Markov E=    -405.2171043     t=   417595.9
Qu     105114 E=     -405.2170942932 steps=  466 RMS= 0.85612E-03 Markov E=    -405.2170733     t=   417597.4
Qu     105115 E=     -397.2113295085 steps= 1070 RMS= 0.99398E-03 Markov E=    -405.2170943     t=   417602.2
Qu     105116 E=     -397.1975024097 steps=  827 RMS= 0.76868E-03 Markov E=    -405.2170943     t=   417605.0
Qu     105117 E=     -405.2170609416 steps=  391 RMS= 0.85293E-03 Markov E=    -405.2170943     t=   417606.1
Qu     105118 E=     -395.2270142127 steps=  668 RMS= 0.91139E-03 Markov E=    -405.2170609     t=   417608.3
Qu     105119 E=     -405.2170924408 steps=  482 RMS= 0.94096E-03 Markov E=    -405.2170609     t=   417609.7
Qu     105120 E=     -397.2021301267 steps=  809 RMS= 0.86090E-03 Markov E=    -405.2170924     t=   417612.5
Qu     105121 E=     -407.0174910244 steps=  357 RMS= 0.93745E-03 Markov E=    -405.2170924     t=   417613.4
Qu     105122 E=     -398.1817209778 steps=  804 RMS= 0.66185E-03 Markov E=    -407.0174910     t=   417616.2
Qu     105123 E=     -405.5825246208 steps=  516 RMS= 0.92042E-03 Markov E=    -407.0174910     t=   417617.7
Qu     105124 E=     -395.4813370786 steps=  449 RMS= 0.87427E-03 Markov E=    -405.5825246     t=   417619.0
Qu     105125 E=     -407.0174952663 steps=  566 RMS= 0.97632E-03 Markov E=    -405.5825246     t=   417620.8
Qu     105126 E=     -399.2059569906 steps=  745 RMS= 0.82850E-03 Markov E=    -407.0174953     t=   417623.3
Qu     105127 E=     -399.2140290738 steps=  913 RMS= 0.52791E-03 Markov E=    -407.0174953     t=   417626.5
Qu     105128 E=     -396.8991256041 steps=  708 RMS= 0.94841E-03 Markov E=    -407.0174953     t=   417628.9
Qu     105129 E=     -400.3301009622 steps=  695 RMS= 0.71128E-03 Markov E=    -407.0174953     t=   417631.2
Qu     105130 E=     -400.3224623094 steps=  599 RMS= 0.70728E-03 Markov E=    -407.0174953     t=   417633.1
Qu     105131 E=     -396.7216037453 steps=  457 RMS= 0.83684E-03 Markov E=    -407.0174953     t=   417634.4
Qu     105132 E=     -396.4426157037 steps=  468 RMS= 0.82378E-03 Markov E=    -407.0174953     t=   417635.8
Qu     105133 E=     -400.3223142214 steps=  529 RMS= 0.84879E-03 Markov E=    -407.0174953     t=   417637.5
Qu     105134 E=     -395.8013764692 steps=  780 RMS= 0.84140E-03 Markov E=    -407.0174953     t=   417640.1
Qu     105135 E=     -399.2135698787 steps=  836 RMS= 0.94304E-03 Markov E=    -407.0174953     t=   417643.0
Qu     105136 E=     3309.4739925243 steps=  685 RMS= 0.92034E-03 Markov E=    -407.0174953     t=   417645.4
Qu     105137 E=     -399.2134951541 steps=  669 RMS= 0.74306E-03 Markov E=    -407.0174953     t=   417647.5
Qu     105138 E=     -407.0174635431 steps=  349 RMS= 0.73460E-03 Markov E=    -407.0174953     t=   417648.4
Qu     105139 E=     -399.2136432885 steps=  708 RMS= 0.87580E-03 Markov E=    -407.0174635     t=   417651.2
Qu     105140 E=     -399.2135470934 steps=  751 RMS= 0.92133E-03 Markov E=    -407.0174635     t=   417654.3
Qu     105141 E=     -405.3787910277 steps=  484 RMS= 0.76089E-03 Markov E=    -407.0174635     t=   417655.9
Qu     105142 E=     -389.8117872176 steps=  585 RMS= 0.86477E-03 Markov E=    -407.0174635     t=   417658.2
Qu     105143 E=     -400.3223513056 steps=  476 RMS= 0.92347E-03 Markov E=    -407.0174635     t=   417659.8
Qu     105144 E=     -397.3760741101 steps=  710 RMS= 0.98570E-03 Markov E=    -407.0174635     t=   417662.7
Qu     105145 E=     -395.1049743178 steps=  436 RMS= 0.82880E-03 Markov E=    -407.0174635     t=   417664.1
Qu     105146 E=     -399.2137021365 steps=  895 RMS= 0.87115E-03 Markov E=    -407.0174635     t=   417667.9
Qu     105147 E=     -399.2136888543 steps=  751 RMS= 0.61769E-03 Markov E=    -407.0174635     t=   417671.0
Qu     105148 E=     -400.3223003224 steps=  392 RMS= 0.98151E-03 Markov E=    -407.0174635     t=   417672.2
Qu     105149 E=     -393.2210074129 steps=  656 RMS= 0.82773E-03 Markov E=    -407.0174635     t=   417674.7
WARNING - Quench  105150  did not converge
Qu     105150 E=  1048785.9635182330 steps=10000 RMS= 0.88393     Markov E=    -407.0174635     t=   417722.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     105151 E=     -399.2135089586 steps=  728 RMS= 0.86791E-03 Markov E=    -407.0174635     t=   417725.0
Qu     105152 E=     -390.7864590298 steps=  888 RMS= 0.90751E-03 Markov E=    -407.0174635     t=   417728.1
Qu     105153 E=     -377.8828094283 steps=  954 RMS= 0.93948E-03 Markov E=    -407.0174635     t=   417731.5
Qu     105154 E=     -399.2135071253 steps=  611 RMS= 0.77447E-03 Markov E=    -407.0174635     t=   417733.5
Qu     105155 E=     -407.0175328199 steps=  426 RMS= 0.74840E-03 Markov E=    -407.0174635     t=   417734.7
Qu     105156 E=     -405.4341663986 steps=  462 RMS= 0.95028E-03 Markov E=    -407.0175328     t=   417736.0
Qu     105157 E=     -405.5788727675 steps=  459 RMS= 0.95103E-03 Markov E=    -407.0175328     t=   417737.3
Qu     105158 E=     -407.2000016774 steps=  596 RMS= 0.73902E-03 Markov E=    -407.0175328     t=   417739.2
Qu     105159 E=     -399.1472323977 steps=  384 RMS= 0.98277E-03 Markov E=    -407.2000017     t=   417740.2
Qu     105160 E=     -398.3036782953 steps=  884 RMS= 0.82623E-03 Markov E=    -407.2000017     t=   417743.3
Qu     105161 E=     -391.1077907418 steps=  658 RMS= 0.84974E-03 Markov E=    -407.2000017     t=   417745.4
Qu     105162 E=     -370.8796793998 steps=  616 RMS= 0.96134E-03 Markov E=    -407.2000017     t=   417747.4
Qu     105163 E=     -406.1798629416 steps=  582 RMS= 0.76626E-03 Markov E=    -407.2000017     t=   417749.3
Qu     105164 E=     -400.1380584502 steps=  618 RMS= 0.85815E-03 Markov E=    -406.1798629     t=   417751.3
Qu     105165 E=     -389.1885899317 steps=  806 RMS= 0.97025E-03 Markov E=    -406.1798629     t=   417754.1
Qu     105166 E=     -400.1380951702 steps=  419 RMS= 0.93519E-03 Markov E=    -406.1798629     t=   417755.3
Qu     105167 E=     -397.4398718087 steps=  727 RMS= 0.72968E-03 Markov E=    -406.1798629     t=   417757.7
Qu     105168 E=     -407.0174615752 steps=  335 RMS= 0.93204E-03 Markov E=    -406.1798629     t=   417758.6
Qu     105169 E=     -398.1716206253 steps=  486 RMS= 0.99120E-03 Markov E=    -407.0174616     t=   417760.0
Qu     105170 E=     -385.4563583611 steps=  617 RMS= 0.85317E-03 Markov E=    -407.0174616     t=   417762.0
Qu     105171 E=     -385.5210511065 steps=  611 RMS= 0.64995E-03 Markov E=    -407.0174616     t=   417764.0
Qu     105172 E=     -399.2136700883 steps=  604 RMS= 0.77054E-03 Markov E=    -407.0174616     t=   417765.9
Qu     105173 E=     -393.9972162429 steps=  650 RMS= 0.99754E-03 Markov E=    -407.0174616     t=   417768.1
Qu     105174 E=     -400.0522910886 steps=  632 RMS= 0.80943E-03 Markov E=    -407.0174616     t=   417770.2
Qu     105175 E=     -379.0980399158 steps=  949 RMS= 0.91186E-03 Markov E=    -407.0174616     t=   417773.5
Qu     105176 E=     -396.9991427875 steps=  619 RMS= 0.95842E-03 Markov E=    -407.0174616     t=   417775.4
Qu     105177 E=     -397.2032700523 steps=  767 RMS= 0.96301E-03 Markov E=    -407.0174616     t=   417778.1
Qu     105178 E=     -391.5395177747 steps=  828 RMS= 0.67284E-03 Markov E=    -407.0174616     t=   417780.9
Qu     105179 E=     -399.2135951935 steps=  720 RMS= 0.90861E-03 Markov E=    -407.0174616     t=   417783.3
Qu     105180 E=     -407.0175223596 steps=  510 RMS= 0.97162E-03 Markov E=    -407.0174616     t=   417784.9
Qu     105181 E=     2100.1046550897 steps=  485 RMS= 0.92146E-03 Markov E=    -407.0175224     t=   417786.3
Qu     105182 E=     -404.0815871935 steps=  487 RMS= 0.99285E-03 Markov E=    -407.0175224     t=   417787.8
Qu     105183 E=     -407.0175332937 steps=  874 RMS= 0.83703E-03 Markov E=    -407.0175224     t=   417790.9
Qu     105184 E=     -405.3787926983 steps=  374 RMS= 0.87444E-03 Markov E=    -407.0175333     t=   417791.9
Qu     105185 E=     -397.7008397531 steps=  436 RMS= 0.95380E-03 Markov E=    -405.3787927     t=   417793.2
Qu     105186 E=     3333.8552052350 steps=  981 RMS= 0.89169E-03 Markov E=    -405.3787927     t=   417796.8
Qu     105187 E=     -399.2135857387 steps=  645 RMS= 0.96603E-03 Markov E=    -405.3787927     t=   417798.9
Qu     105188 E=     -398.5195920103 steps=  402 RMS= 0.94851E-03 Markov E=    -405.3787927     t=   417800.0
Qu     105189 E=     -407.0175243216 steps=  418 RMS= 0.98528E-03 Markov E=    -405.3787927     t=   417801.2
Qu     105190 E=     -399.2136502474 steps=  577 RMS= 0.99052E-03 Markov E=    -407.0175243     t=   417803.0
Qu     105191 E=     -397.7008933142 steps=  556 RMS= 0.92597E-03 Markov E=    -407.0175243     t=   417804.7
Qu     105192 E=     -405.5788610952 steps=  709 RMS= 0.95732E-03 Markov E=    -407.0175243     t=   417807.1
Qu     105193 E=     -399.2136631272 steps=  484 RMS= 0.89454E-03 Markov E=    -407.0175243     t=   417808.5
Qu     105194 E=     -395.5323696677 steps=  646 RMS= 0.77541E-03 Markov E=    -407.0175243     t=   417810.6
Qu     105195 E=     -399.2135926740 steps=  776 RMS= 0.74601E-03 Markov E=    -407.0175243     t=   417813.9
Qu     105196 E=     -399.2414469721 steps=  842 RMS= 0.95328E-03 Markov E=    -407.0175243     t=   417817.5
Qu     105197 E=     -392.2685121808 steps=  799 RMS= 0.71738E-03 Markov E=    -407.0175243     t=   417820.8
Qu     105198 E=     -407.0175108781 steps=  454 RMS= 0.73252E-03 Markov E=    -407.0175243     t=   417822.3
WARNING - Quench  105199  did not converge
Qu     105199 E=  1006099.8203477930 steps=10000 RMS=  3.5023     Markov E=    -407.0175109     t=   417866.8
Qu     105200 E=     -401.7425678768 steps=  458 RMS= 0.88518E-03 Markov E=    -407.0175109     t=   417868.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     105201 E=     -399.2136345438 steps=  712 RMS= 0.94995E-03 Markov E=    -407.0175109     t=   417870.6
Qu     105202 E=     -399.2136218623 steps=  772 RMS= 0.97157E-03 Markov E=    -407.0175109     t=   417873.2
Qu     105203 E=     -405.5788603382 steps=  536 RMS= 0.81033E-03 Markov E=    -407.0175109     t=   417875.1
Qu     105204 E=     -401.7425476578 steps=  441 RMS= 0.67751E-03 Markov E=    -405.5788603     t=   417876.6
Qu     105205 E=     -387.3381804288 steps=  474 RMS= 0.98311E-03 Markov E=    -405.5788603     t=   417878.1
Qu     105206 E=     -397.7009167349 steps=  522 RMS= 0.87778E-03 Markov E=    -405.5788603     t=   417879.9
Qu     105207 E=     -400.2006694098 steps=  707 RMS= 0.88535E-03 Markov E=    -405.5788603     t=   417882.7
Qu     105208 E=     -399.5689319596 steps=  732 RMS= 0.97755E-03 Markov E=    -405.5788603     t=   417885.7
WARNING - Quench  105209  did not converge
Qu     105209 E=   969204.4623170493 steps=10000 RMS=  1.3996     Markov E=    -405.5788603     t=   417935.7
Qu     105210 E=     3267.6358012714 steps=  699 RMS= 0.90170E-03 Markov E=    -405.5788603     t=   417938.1
Qu     105211 E=     -397.7009042189 steps=  503 RMS= 0.99920E-03 Markov E=    -405.5788603     t=   417939.6
Qu     105212 E=     -401.7425600891 steps=  516 RMS= 0.94439E-03 Markov E=    -405.5788603     t=   417941.2
Qu     105213 E=     -407.0175046126 steps=  370 RMS= 0.84211E-03 Markov E=    -405.5788603     t=   417942.1
Qu     105214 E=     -405.5788630807 steps=  469 RMS= 0.89408E-03 Markov E=    -407.0175046     t=   417943.5
Qu     105215 E=     -407.0174993741 steps=  377 RMS= 0.98247E-03 Markov E=    -405.5788631     t=   417944.5
Qu     105216 E=     -399.2136695189 steps=  776 RMS= 0.80780E-03 Markov E=    -407.0174994     t=   417947.2
Qu     105217 E=     -392.4008280434 steps=  847 RMS= 0.84101E-03 Markov E=    -407.0174994     t=   417950.1
Qu     105218 E=     -394.4113158863 steps=  761 RMS= 0.70914E-03 Markov E=    -407.0174994     t=   417952.7
Qu     105219 E=     -389.4177619550 steps= 1032 RMS= 0.91821E-03 Markov E=    -407.0174994     t=   417956.4
Qu     105220 E=     -407.0174949795 steps=  635 RMS= 0.87319E-03 Markov E=    -407.0174994     t=   417958.5
Qu     105221 E=     -404.4261991363 steps=  533 RMS= 0.90277E-03 Markov E=    -407.0174950     t=   417960.2
Qu     105222 E=     -400.3019725022 steps=  481 RMS= 0.88043E-03 Markov E=    -407.0174950     t=   417961.6
Qu     105223 E=   146728.6194519088 steps= 4435 RMS= 0.92784E-03 Markov E=    -407.0174950     t=   417980.8
Qu     105224 E=     -400.3315057764 steps=  644 RMS= 0.68988E-03 Markov E=    -407.0174950     t=   417983.3
Qu     105225 E=     -407.2000057893 steps=  528 RMS= 0.93103E-03 Markov E=    -407.0174950     t=   417985.1
Qu     105226 E=     -407.1999164485 steps=  415 RMS= 0.88892E-03 Markov E=    -407.2000058     t=   417986.4
Qu     105227 E=     -400.2562423413 steps=  627 RMS= 0.90696E-03 Markov E=    -407.1999164     t=   417988.8
Qu     105228 E=     -403.8482527448 steps=  522 RMS= 0.94013E-03 Markov E=    -407.1999164     t=   417990.7
Qu     105229 E=     -394.5279819790 steps=  528 RMS= 0.68702E-03 Markov E=    -403.8482527     t=   417992.5
Qu     105230 E=   403889.7637351810 steps= 8311 RMS= 0.69359E-03 Markov E=    -403.8482527     t=   418031.9
Qu     105231 E=     -401.5586064100 steps=  750 RMS= 0.61618E-03 Markov E=    -403.8482527     t=   418034.5
Qu     105232 E=     -399.0892913086 steps=  877 RMS= 0.90474E-03 Markov E=    -403.8482527     t=   418037.6
Qu     105233 E=     -397.1094608577 steps=  819 RMS= 0.82183E-03 Markov E=    -403.8482527     t=   418040.4
Qu     105234 E=     -399.0895470646 steps=  917 RMS= 0.81158E-03 Markov E=    -403.8482527     t=   418043.7
Qu     105235 E=     -399.0895790685 steps=  857 RMS= 0.99282E-03 Markov E=    -403.8482527     t=   418046.7
Qu     105236 E=     -400.4753062663 steps=  602 RMS= 0.76678E-03 Markov E=    -403.8482527     t=   418048.7
Qu     105237 E=     -403.8482635386 steps=  495 RMS= 0.94527E-03 Markov E=    -403.8482527     t=   418050.1
Qu     105238 E=     -397.1042084758 steps=  734 RMS= 0.77504E-03 Markov E=    -403.8482635     t=   418052.6
Qu     105239 E=     -403.8482530426 steps=  470 RMS= 0.98181E-03 Markov E=    -403.8482635     t=   418054.2
Qu     105240 E=     -403.8482683133 steps=  664 RMS= 0.75977E-03 Markov E=    -403.8482530     t=   418056.8
Qu     105241 E=     -406.1798468314 steps=  563 RMS= 0.79228E-03 Markov E=    -403.8482683     t=   418058.9
Qu     105242 E=     -404.1438445625 steps=  758 RMS= 0.78448E-03 Markov E=    -406.1798468     t=   418062.0
Qu     105243 E=     -391.8299676347 steps=  824 RMS= 0.90581E-03 Markov E=    -404.1438446     t=   418065.3
Qu     105244 E=     -400.6129044296 steps=  424 RMS= 0.90995E-03 Markov E=    -404.1438446     t=   418066.6
Qu     105245 E=     -389.9229755612 steps=  688 RMS= 0.97380E-03 Markov E=    -404.1438446     t=   418069.4
Qu     105246 E=     -400.6129174074 steps=  623 RMS= 0.99628E-03 Markov E=    -404.1438446     t=   418071.9
Qu     105247 E=     -396.2063669894 steps=  405 RMS= 0.93994E-03 Markov E=    -404.1438446     t=   418073.1
Qu     105248 E=     -399.0909945080 steps=  789 RMS= 0.98845E-03 Markov E=    -404.1438446     t=   418076.4
Qu     105249 E=     -405.3787226145 steps=  451 RMS= 0.95895E-03 Markov E=    -404.1438446     t=   418077.9
Qu     105250 E=     -393.8766917036 steps=  698 RMS= 0.89084E-03 Markov E=    -405.3787226     t=   418080.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     105251 E=     -397.1040139954 steps=  816 RMS= 0.95320E-03 Markov E=    -405.3787226     t=   418084.3
Qu     105252 E=     -392.9454749208 steps=  688 RMS= 0.86670E-03 Markov E=    -405.3787226     t=   418087.0
Qu     105253 E=     -397.1040345644 steps=  828 RMS= 0.71856E-03 Markov E=    -405.3787226     t=   418090.6
Qu     105254 E=     -399.0896359947 steps=  543 RMS= 0.95421E-03 Markov E=    -397.1040346     t=   418092.5
Qu     105255 E=     -397.1042057613 steps=  501 RMS= 0.73705E-03 Markov E=    -399.0896360     t=   418094.3
Qu     105256 E=     -399.0896169058 steps=  624 RMS= 0.76506E-03 Markov E=    -399.0896360     t=   418096.7
Qu     105257 E=     -400.6966034270 steps=  501 RMS= 0.63698E-03 Markov E=    -399.0896169     t=   418098.3
Qu     105258 E=     -396.8740241906 steps=  546 RMS= 0.99305E-03 Markov E=    -400.6966034     t=   418100.3
Qu     105259 E=     -394.2832883911 steps=  728 RMS= 0.89703E-03 Markov E=    -400.6966034     t=   418103.3
Qu     105260 E=     -391.0595558531 steps=  771 RMS= 0.99362E-03 Markov E=    -400.6966034     t=   418106.4
Qu     105261 E=     -400.3369558147 steps=  595 RMS= 0.83158E-03 Markov E=    -400.6966034     t=   418108.7
Qu     105262 E=     -402.2981982381 steps=  781 RMS= 0.99478E-03 Markov E=    -400.3369558     t=   418112.0
Qu     105263 E=     -402.3770870674 steps=  426 RMS= 0.71732E-03 Markov E=    -402.2981982     t=   418113.3
Qu     105264 E=     -396.1906171567 steps=  598 RMS= 0.81884E-03 Markov E=    -402.3770871     t=   418115.5
Qu     105265 E=     -402.3770928252 steps=  627 RMS= 0.61433E-03 Markov E=    -402.3770871     t=   418118.0
Qu     105266 E=     -394.5485812331 steps=  414 RMS= 0.99094E-03 Markov E=    -402.3770928     t=   418119.3
Qu     105267 E=     -396.7765005428 steps=  586 RMS= 0.92158E-03 Markov E=    -402.3770928     t=   418121.4
Qu     105268 E=     -396.3715944274 steps=  931 RMS= 0.57371E-03 Markov E=    -402.3770928     t=   418125.4
Qu     105269 E=     -402.3770451624 steps=  401 RMS= 0.97780E-03 Markov E=    -402.3770928     t=   418126.7
Qu     105270 E=     -396.1500864527 steps=  665 RMS= 0.89225E-03 Markov E=    -402.3770452     t=   418129.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105271  did not converge
Qu     105271 E=  1927426.5532618740 steps= 8780 RMS= 0.17491E-01 Markov E=    -402.3770452     t=   418169.5
Qu     105272 E=     -402.3770259939 steps=  387 RMS= 0.95602E-03 Markov E=    -402.3770452     t=   418170.5
Qu     105273 E=     -402.3770252579 steps=  395 RMS= 0.99609E-03 Markov E=    -402.3770260     t=   418171.6
Qu     105274 E=     -395.1975873177 steps=  475 RMS= 0.97928E-03 Markov E=    -402.3770253     t=   418173.0
Qu     105275 E=     -396.1588744793 steps=  565 RMS= 0.78869E-03 Markov E=    -402.3770253     t=   418174.7
Qu     105276 E=     -402.3770269987 steps=  562 RMS= 0.93584E-03 Markov E=    -402.3770253     t=   418176.5
Qu     105277 E=     -402.3877160876 steps=  687 RMS= 0.98065E-03 Markov E=    -402.3770270     t=   418178.8
Qu     105278 E=     -397.3507895786 steps=  473 RMS= 0.98634E-03 Markov E=    -402.3877161     t=   418180.2
Qu     105279 E=     3321.4601350249 steps= 1213 RMS= 0.89654E-03 Markov E=    -402.3877161     t=   418184.5
Qu     105280 E=     -402.3770613684 steps=  340 RMS= 0.97019E-03 Markov E=    -402.3877161     t=   418185.4
Qu     105281 E=     -406.0958647997 steps=  455 RMS= 0.98497E-03 Markov E=    -402.3770614     t=   418186.8
Qu     105282 E=     -406.0592439432 steps=  850 RMS= 0.68904E-03 Markov E=    -406.0958648     t=   418189.8
Qu     105283 E=     -406.0958781402 steps=  559 RMS= 0.84926E-03 Markov E=    -406.0592439     t=   418191.6
Qu     105284 E=     -396.5181007465 steps=  407 RMS= 0.98032E-03 Markov E=    -406.0958781     t=   418192.7
Qu     105285 E=     -400.1783129524 steps=  670 RMS= 0.94993E-03 Markov E=    -406.0958781     t=   418194.9
Qu     105286 E=     -395.6357411717 steps=  619 RMS= 0.81108E-03 Markov E=    -406.0958781     t=   418197.0
Qu     105287 E=     -406.0958697582 steps=  720 RMS= 0.95134E-03 Markov E=    -406.0958781     t=   418199.5
Qu     105288 E=     -403.9851591369 steps=  359 RMS= 0.98286E-03 Markov E=    -406.0958698     t=   418200.4
Qu     105289 E=     -398.1830288117 steps=  453 RMS= 0.84483E-03 Markov E=    -403.9851591     t=   418201.8
Qu     105290 E=     -398.3381368931 steps=  400 RMS= 0.92537E-03 Markov E=    -403.9851591     t=   418202.9
Qu     105291 E=     -392.1127006238 steps=  558 RMS= 0.99758E-03 Markov E=    -403.9851591     t=   418204.6
Qu     105292 E=     -386.3057132653 steps=  473 RMS= 0.94308E-03 Markov E=    -403.9851591     t=   418206.0
Qu     105293 E=     -403.9851523446 steps=  872 RMS= 0.84020E-03 Markov E=    -403.9851591     t=   418209.2
Qu     105294 E=     -403.9851701067 steps=  485 RMS= 0.70533E-03 Markov E=    -403.9851523     t=   418210.6
Qu     105295 E=     -406.0965424258 steps=  786 RMS= 0.83394E-03 Markov E=    -403.9851701     t=   418213.4
Qu     105296 E=     -406.0958582688 steps=  392 RMS= 0.85326E-03 Markov E=    -406.0965424     t=   418214.5
Qu     105297 E=     -400.7378611167 steps=  731 RMS= 0.86384E-03 Markov E=    -406.0958583     t=   418217.0
Qu     105298 E=     -402.4684853439 steps=  897 RMS= 0.97348E-03 Markov E=    -406.0958583     t=   418220.2
Qu     105299 E=     -400.1782957698 steps=  387 RMS= 0.83043E-03 Markov E=    -406.0958583     t=   418221.3
Qu     105300 E=     -405.4089042861 steps=  481 RMS= 0.94982E-03 Markov E=    -406.0958583     t=   418222.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     105301 E=     -406.0958417058 steps=  490 RMS= 0.90847E-03 Markov E=    -406.0958583     t=   418224.2
Qu     105302 E=     -395.6356238630 steps=  780 RMS= 0.95350E-03 Markov E=    -406.0958417     t=   418226.9
Qu     105303 E=     -406.0958266920 steps=  373 RMS= 0.95229E-03 Markov E=    -406.0958417     t=   418227.9
Qu     105304 E=     -394.2648986113 steps=  770 RMS= 0.86305E-03 Markov E=    -406.0958267     t=   418230.6
Qu     105305 E=     -395.6357071192 steps=  833 RMS= 0.73016E-03 Markov E=    -406.0958267     t=   418233.5
Qu     105306 E=     -391.7225076480 steps=  459 RMS= 0.97782E-03 Markov E=    -406.0958267     t=   418235.1
Qu     105307 E=     -406.0958688109 steps=  353 RMS= 0.97086E-03 Markov E=    -406.0958267     t=   418236.1
Qu     105308 E=     -401.0346066940 steps=  465 RMS= 0.95066E-03 Markov E=    -406.0958688     t=   418237.6
Qu     105309 E=     -406.7553382071 steps=  801 RMS= 0.95119E-03 Markov E=    -406.0958688     t=   418241.0
WARNING - Quench  105310  did not converge
Qu     105310 E=   969431.3801639122 steps=10000 RMS=  1.6571     Markov E=    -406.7553382     t=   418291.0
Qu     105311 E=     2975.0007358437 steps=  688 RMS= 0.67630E-03 Markov E=    -406.7553382     t=   418293.3
Qu     105312 E=     -373.1423869232 steps=  765 RMS= 0.78869E-03 Markov E=    -406.7553382     t=   418295.8
Qu     105313 E=     -394.8653743212 steps=  478 RMS= 0.92885E-03 Markov E=    -406.7553382     t=   418297.2
Qu     105314 E=     -393.9152325837 steps=  988 RMS= 0.79767E-03 Markov E=    -406.7553382     t=   418300.5
Qu     105315 E=     -403.9851351364 steps=  402 RMS= 0.92393E-03 Markov E=    -406.7553382     t=   418301.7
Qu     105316 E=     -403.9850965573 steps=  674 RMS= 0.88820E-03 Markov E=    -406.7553382     t=   418303.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105317  did not converge
Qu     105317 E=   403334.3896271851 steps= 8290 RMS= 0.35228E-02 Markov E=    -406.7553382     t=   418340.9
Qu     105318 E=     -403.8882760251 steps=  560 RMS= 0.94434E-03 Markov E=    -406.7553382     t=   418342.8
Qu     105319 E=     -406.0958625402 steps=  492 RMS= 0.86454E-03 Markov E=    -406.7553382     t=   418344.3
Qu     105320 E=     -396.6939785245 steps=  834 RMS= 0.81380E-03 Markov E=    -406.0958625     t=   418347.3
Qu     105321 E=     -406.1508922767 steps=  682 RMS= 0.92516E-03 Markov E=    -406.0958625     t=   418349.6
Qu     105322 E=     -392.7232596289 steps=  387 RMS= 0.66627E-03 Markov E=    -406.1508923     t=   418350.7
Qu     105323 E=     -395.6357530912 steps=  555 RMS= 0.68771E-03 Markov E=    -406.1508923     t=   418352.4
Qu     105324 E=     -406.0958684862 steps=  534 RMS= 0.81085E-03 Markov E=    -406.1508923     t=   418354.1
Qu     105325 E=     -388.2510056456 steps=  730 RMS= 0.68977E-03 Markov E=    -406.0958685     t=   418356.7
Qu     105326 E=     -396.5180864150 steps=  356 RMS= 0.98722E-03 Markov E=    -406.0958685     t=   418357.6
Qu     105327 E=     -395.6357044977 steps=  516 RMS= 0.99737E-03 Markov E=    -406.0958685     t=   418359.1
Qu     105328 E=     -406.0958889060 steps=  988 RMS= 0.71985E-03 Markov E=    -406.0958685     t=   418362.9
Qu     105329 E=     -390.8837385993 steps=  554 RMS= 0.86272E-03 Markov E=    -406.0958889     t=   418364.6
Qu     105330 E=     -394.6805892655 steps=  866 RMS= 0.80342E-03 Markov E=    -406.0958889     t=   418367.6
Qu     105331 E=     2104.4871550145 steps=  868 RMS= 0.52842E-03 Markov E=    -406.0958889     t=   418370.7
Qu     105332 E=     -406.0958813887 steps=  609 RMS= 0.78863E-03 Markov E=    -406.0958889     t=   418373.1
WARNING - Quench  105333  did not converge
Qu     105333 E=  1006101.5007696780 steps=10000 RMS=  1.7503     Markov E=    -406.0958814     t=   418425.1
Qu     105334 E=     -406.0958655574 steps=  677 RMS= 0.87809E-03 Markov E=    -406.0958814     t=   418427.4
WARNING - Quench  105335  did not converge
Qu     105335 E=  1064923.8997120340 steps=10000 RMS=  1.0542     Markov E=    -406.0958656     t=   418472.1
Qu     105336 E=     -406.0958661052 steps=  666 RMS= 0.91496E-03 Markov E=    -406.0958656     t=   418474.4
Qu     105337 E=     -401.3904203154 steps=  571 RMS= 0.93583E-03 Markov E=    -406.0958661     t=   418476.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105338  did not converge
Qu     105338 E=     3331.5333652813 steps=  995 RMS= 0.27432E-01 Markov E=    -406.0958661     t=   418479.9
Qu     105339 E=     -401.0346698288 steps=  573 RMS= 0.93867E-03 Markov E=    -406.0958661     t=   418481.8
Qu     105340 E=     -406.0958779663 steps=  440 RMS= 0.82618E-03 Markov E=    -406.0958661     t=   418483.0
Qu     105341 E=     -382.7344428076 steps=  728 RMS= 0.86159E-03 Markov E=    -406.0958780     t=   418485.3
Qu     105342 E=     -398.1830001056 steps=  476 RMS= 0.97763E-03 Markov E=    -406.0958780     t=   418486.8
Qu     105343 E=     -406.0958743177 steps=  488 RMS= 0.69103E-03 Markov E=    -406.0958780     t=   418488.3
Qu     105344 E=     -380.2413131999 steps=  858 RMS= 0.61162E-03 Markov E=    -406.0958743     t=   418491.2
Qu     105345 E=     -393.7656152427 steps=  643 RMS= 0.80598E-03 Markov E=    -406.0958743     t=   418493.3
Qu     105346 E=     -396.4755896877 steps= 1097 RMS= 0.84560E-03 Markov E=    -406.0958743     t=   418497.5
Qu     105347 E=     -406.2590339353 steps=  562 RMS= 0.96034E-03 Markov E=    -406.0958743     t=   418499.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105348  did not converge
Qu     105348 E=   416501.4538091156 steps= 8203 RMS= 0.50520E-02 Markov E=    -406.2590339     t=   418536.5
Qu     105349 E=     -402.9572814710 steps=  776 RMS= 0.73801E-03 Markov E=    -406.2590339     t=   418539.2
Qu     105350 E=     -397.0903927887 steps=  672 RMS= 0.99575E-03 Markov E=    -406.2590339     t=   418541.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     105351 E=     -406.2590414644 steps=  356 RMS= 0.98078E-03 Markov E=    -406.2590339     t=   418542.4
WARNING - Quench  105352  did not converge
Qu     105352 E=  1264806.4706353560 steps=10000 RMS=  2.6962     Markov E=    -406.2590415     t=   418586.1
Qu     105353 E=     -400.4334714891 steps=  426 RMS= 0.94779E-03 Markov E=    -406.2590415     t=   418587.3
Qu     105354 E=     -407.1172592069 steps=  428 RMS= 0.60357E-03 Markov E=    -406.2590415     t=   418588.5
Qu     105355 E=     -407.1172480484 steps=  340 RMS= 0.97553E-03 Markov E=    -407.1172592     t=   418589.4
Qu     105356 E=     -407.1172776359 steps=  676 RMS= 0.66154E-03 Markov E=    -407.1172480     t=   418591.7
Qu     105357 E=     -407.9114915895 steps=  397 RMS= 0.97916E-03 Markov E=    -407.1172776     t=   418592.8
Qu     105358 E=     -407.9115123753 steps=  697 RMS= 0.74883E-03 Markov E=    -407.9114916     t=   418595.3
Qu     105359 E=     -407.9114733400 steps=  427 RMS= 0.97649E-03 Markov E=    -407.9115124     t=   418596.6
Qu     105360 E=     -401.0902846279 steps=  517 RMS= 0.87709E-03 Markov E=    -407.9114733     t=   418598.5
Qu     105361 E=     -398.2887023089 steps=  544 RMS= 0.95335E-03 Markov E=    -407.9114733     t=   418600.5
Qu     105362 E=     -407.9114791365 steps=  543 RMS= 0.94338E-03 Markov E=    -407.9114733     t=   418602.5
Qu     105363 E=     -396.6272309839 steps=  732 RMS= 0.75219E-03 Markov E=    -407.9114791     t=   418605.5
Qu     105364 E=     -401.0902800850 steps=  719 RMS= 0.85041E-03 Markov E=    -407.9114791     t=   418608.5
Qu     105365 E=     -408.3144544079 steps=  385 RMS= 0.99483E-03 Markov E=    -407.9114791     t=   418609.7
Qu     105366 E=     -407.3869851189 steps=  429 RMS= 0.93892E-03 Markov E=    -408.3144544     t=   418611.1
Qu     105367 E=     -407.3869986650 steps=  570 RMS= 0.94862E-03 Markov E=    -407.3869851     t=   418613.3
Qu     105368 E=     -396.5302936435 steps=  735 RMS= 0.95798E-03 Markov E=    -407.3869987     t=   418616.3
Qu     105369 E=     -394.1974985966 steps=  478 RMS= 0.94644E-03 Markov E=    -407.3869987     t=   418617.9
Qu     105370 E=     -407.3869963540 steps=  426 RMS= 0.67294E-03 Markov E=    -407.3869987     t=   418619.3
Qu     105371 E=     -389.8829990510 steps=  473 RMS= 0.97726E-03 Markov E=    -407.3869964     t=   418620.8
Qu     105372 E=     -407.3870000404 steps=  464 RMS= 0.81694E-03 Markov E=    -407.3869964     t=   418622.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105373  did not converge
Qu     105373 E=  1070605.0635809670 steps= 7457 RMS= 0.92345E-02 Markov E=    -407.3870000     t=   418658.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105374  did not converge
Qu     105374 E=     -407.3871610395 steps=  991 RMS= 0.54005E-02 Markov E=    -407.3870000     t=   418662.1
Qu     105375 E=     -407.3869787582 steps=  319 RMS= 0.90526E-03 Markov E=    -407.3871610     t=   418662.9
Qu     105376 E=     -407.3869646938 steps=  333 RMS= 0.96684E-03 Markov E=    -407.3869788     t=   418663.8
Qu     105377 E=     -407.3869997588 steps=  455 RMS= 0.87903E-03 Markov E=    -407.3869647     t=   418665.1
Qu     105378 E=     -407.3869794329 steps=  408 RMS= 0.90996E-03 Markov E=    -407.3869998     t=   418666.3
Qu     105379 E=     -407.3869709213 steps=  361 RMS= 0.97212E-03 Markov E=    -407.3869794     t=   418667.2
Qu     105380 E=     -394.7801585745 steps=  863 RMS= 0.99123E-03 Markov E=    -407.3869709     t=   418670.3
Qu     105381 E=     -395.1031919715 steps=  725 RMS= 0.77171E-03 Markov E=    -407.3869709     t=   418672.7
Qu     105382 E=     -390.1920963311 steps=  620 RMS= 0.84507E-03 Markov E=    -407.3869709     t=   418674.7
Qu     105383 E=     -407.3869625411 steps=  394 RMS= 0.99387E-03 Markov E=    -407.3869709     t=   418675.8
Qu     105384 E=     2975.9355700084 steps=  791 RMS= 0.95318E-03 Markov E=    -407.3869625     t=   418678.6
Qu     105385 E=     -394.9938809593 steps=  662 RMS= 0.75987E-03 Markov E=    -407.3869625     t=   418680.8
Qu     105386 E=     -407.3605826819 steps=  745 RMS= 0.96854E-03 Markov E=    -407.3869625     t=   418683.4
Qu     105387 E=     -399.1888875975 steps=  422 RMS= 0.99267E-03 Markov E=    -407.3605827     t=   418684.6
Qu     105388 E=     -405.2236709571 steps=  473 RMS= 0.53797E-03 Markov E=    -407.3605827     t=   418686.1
Qu     105389 E=     -395.6076560269 steps=  521 RMS= 0.98749E-03 Markov E=    -407.3605827     t=   418688.0
Qu     105390 E=     -407.3869523588 steps=  351 RMS= 0.95731E-03 Markov E=    -407.3605827     t=   418689.0
Qu     105391 E=     -397.1028035164 steps=  689 RMS= 0.76362E-03 Markov E=    -407.3869524     t=   418691.8
Qu     105392 E=     -408.3144704182 steps=  573 RMS= 0.81574E-03 Markov E=    -407.3869524     t=   418694.0
Qu     105393 E=     -399.3961815379 steps=  582 RMS= 0.94267E-03 Markov E=    -408.3144704     t=   418696.2
Qu     105394 E=     -399.4079510314 steps=  780 RMS= 0.88802E-03 Markov E=    -408.3144704     t=   418699.5
Qu     105395 E=     -408.3144329988 steps=  398 RMS= 0.86519E-03 Markov E=    -408.3144704     t=   418700.7
Qu     105396 E=     -397.8087735098 steps=  495 RMS= 0.99856E-03 Markov E=    -408.3144330     t=   418702.4
Qu     105397 E=     -408.3144632149 steps=  506 RMS= 0.75253E-03 Markov E=    -408.3144330     t=   418704.2
Qu     105398 E=     -397.0766495966 steps=  648 RMS= 0.86554E-03 Markov E=    -408.3144632     t=   418706.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105399  did not converge
Qu     105399 E=   402636.9443642471 steps= 7495 RMS= 0.25377E-02 Markov E=    -408.3144632     t=   418744.8
Qu     105400 E=     -408.3144149847 steps=  419 RMS= 0.98269E-03 Markov E=    -408.3144632     t=   418746.0
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     105401 E=     -395.3884146261 steps=  815 RMS= 0.69423E-03 Markov E=    -408.3144150     t=   418748.9
Qu     105402 E=     -398.0628845800 steps=  887 RMS= 0.91024E-03 Markov E=    -408.3144150     t=   418752.1
Qu     105403 E=     -408.3144720574 steps=  471 RMS= 0.77184E-03 Markov E=    -408.3144150     t=   418753.5
Qu     105404 E=     -392.4563812267 steps=  900 RMS= 0.76482E-03 Markov E=    -408.3144721     t=   418756.7
Qu     105405 E=     -408.3144689913 steps=  646 RMS= 0.87637E-03 Markov E=    -408.3144721     t=   418758.9
Qu     105406 E=     -397.6817148098 steps=  722 RMS= 0.94628E-03 Markov E=    -408.3144690     t=   418761.3
WARNING - Quench  105407  did not converge
Qu     105407 E=  1338454.4645212090 steps=10000 RMS=  4.5655     Markov E=    -408.3144690     t=   418803.7
Qu     105408 E=     -408.3144112818 steps=  452 RMS= 0.96209E-03 Markov E=    -408.3144690     t=   418805.0
Qu     105409 E=     -396.1398709370 steps=  844 RMS= 0.70329E-03 Markov E=    -408.3144113     t=   418808.0
Qu     105410 E=     -408.3144746928 steps=  734 RMS= 0.81608E-03 Markov E=    -408.3144113     t=   418810.6
Qu     105411 E=     -397.6817112137 steps=  604 RMS= 0.76663E-03 Markov E=    -408.3144747     t=   418812.5
Qu     105412 E=     3319.0455613379 steps=  773 RMS= 0.85476E-03 Markov E=    -408.3144747     t=   418815.2
Qu     105413 E=     -397.6817745326 steps=  658 RMS= 0.77177E-03 Markov E=    -408.3144747     t=   418817.3
Qu     105414 E=     -408.3144496110 steps=  801 RMS= 0.78880E-03 Markov E=    -408.3144747     t=   418820.2
Qu     105415 E=     -400.3395137565 steps=  462 RMS= 0.95369E-03 Markov E=    -408.3144496     t=   418821.7
WARNING - Quench  105416  did not converge
Qu     105416 E=  1249589.2763308330 steps=10000 RMS=  3.5795     Markov E=    -408.3144496     t=   418875.1
Qu     105417 E=     -397.6817154030 steps=  738 RMS= 0.94394E-03 Markov E=    -408.3144496     t=   418878.1
Qu     105418 E=     -389.4456533816 steps=  501 RMS= 0.90779E-03 Markov E=    -408.3144496     t=   418879.9
Qu     105419 E=     3279.4027937767 steps= 1081 RMS= 0.85286E-03 Markov E=    -408.3144496     t=   418884.8
Qu     105420 E=     -408.3144713790 steps=  546 RMS= 0.97975E-03 Markov E=    -408.3144496     t=   418886.8
Qu     105421 E=     -398.7725577113 steps=  517 RMS= 0.65488E-03 Markov E=    -408.3144714     t=   418888.6
Qu     105422 E=     -399.6364120513 steps=  845 RMS= 0.49560E-03 Markov E=    -408.3144714     t=   418892.2
Qu     105423 E=     -406.6367857397 steps=  410 RMS= 0.94955E-03 Markov E=    -408.3144714     t=   418893.5
Qu     105424 E=     -404.5486849287 steps=  391 RMS= 0.78247E-03 Markov E=    -406.6367857     t=   418894.6
Qu     105425 E=     -403.0317427159 steps=  661 RMS= 0.66746E-03 Markov E=    -406.6367857     t=   418897.3
Qu     105426 E=     -395.1768707987 steps=  745 RMS= 0.84230E-03 Markov E=    -406.6367857     t=   418900.4
Qu     105427 E=     -399.6766673947 steps=  372 RMS= 0.92119E-03 Markov E=    -406.6367857     t=   418901.4
Qu     105428 E=     -397.3958821977 steps=  661 RMS= 0.71297E-03 Markov E=    -406.6367857     t=   418904.0
Qu     105429 E=     -400.1768319979 steps=  454 RMS= 0.80312E-03 Markov E=    -406.6367857     t=   418905.5
Qu     105430 E=     -395.4075536701 steps=  622 RMS= 0.90728E-03 Markov E=    -406.6367857     t=   418907.8
Qu     105431 E=     -406.6367699141 steps=  382 RMS= 0.88638E-03 Markov E=    -406.6367857     t=   418908.9
Qu     105432 E=     -396.5411166239 steps=  511 RMS= 0.87371E-03 Markov E=    -406.6367699     t=   418910.6
Qu     105433 E=     -406.1820105245 steps=  511 RMS= 0.97041E-03 Markov E=    -406.6367699     t=   418912.4
Qu     105434 E=     -406.6367895061 steps=  562 RMS= 0.93242E-03 Markov E=    -406.1820105     t=   418914.5
Qu     105435 E=     -406.6368018364 steps=  505 RMS= 0.94796E-03 Markov E=    -406.6367895     t=   418916.2
Qu     105436 E=     -405.1489181655 steps=  419 RMS= 0.97751E-03 Markov E=    -406.6368018     t=   418917.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105437  did not converge
Qu     105437 E=  1012993.4223537460 steps= 9301 RMS= 0.28850E-01 Markov E=    -406.6368018     t=   418966.8
Qu     105438 E=     -397.3957392710 steps= 1027 RMS= 0.54063E-03 Markov E=    -406.6368018     t=   418970.6
Qu     105439 E=     -397.3952382849 steps=  628 RMS= 0.90947E-03 Markov E=    -406.6368018     t=   418973.0
Qu     105440 E=     -404.3823123591 steps=  451 RMS= 0.81563E-03 Markov E=    -406.6368018     t=   418974.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105441  did not converge
Qu     105441 E=   150045.8033521516 steps=  986 RMS=  5.9175     Markov E=    -406.6368018     t=   418979.2
Qu     105442 E=     -397.4626495964 steps=  957 RMS= 0.87367E-03 Markov E=    -406.6368018     t=   418983.5
Qu     105443 E=     -395.3180575846 steps=  686 RMS= 0.98936E-03 Markov E=    -406.6368018     t=   418986.3
Qu     105444 E=     -402.7031303827 steps=  429 RMS= 0.87453E-03 Markov E=    -406.6368018     t=   418987.7
Qu     105445 E=     -396.5442397619 steps=  706 RMS= 0.94160E-03 Markov E=    -406.6368018     t=   418990.6
Qu     105446 E=     -405.5300609877 steps=  342 RMS= 0.87627E-03 Markov E=    -406.6368018     t=   418991.6
Qu     105447 E=     -391.9515516998 steps=  608 RMS= 0.87175E-03 Markov E=    -405.5300610     t=   418993.9
Qu     105448 E=     -396.9937861338 steps=  611 RMS= 0.90593E-03 Markov E=    -405.5300610     t=   418996.3
Qu     105449 E=     -393.9821911950 steps=  508 RMS= 0.94219E-03 Markov E=    -405.5300610     t=   418998.1
Qu     105450 E=     -395.1681614400 steps=  525 RMS= 0.90308E-03 Markov E=    -405.5300610     t=   418999.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     105451 E=     -401.1104408466 steps=  464 RMS= 0.84787E-03 Markov E=    -405.5300610     t=   419001.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105452  did not converge
Qu     105452 E=  1014886.3481840530 steps= 8251 RMS= 0.52633E-02 Markov E=    -405.5300610     t=   419047.2
Qu     105453 E=     -395.3901886350 steps=  517 RMS= 0.85117E-03 Markov E=    -405.5300610     t=   419049.0
Qu     105454 E=     -403.3913138358 steps=  875 RMS= 0.97253E-03 Markov E=    -405.5300610     t=   419052.9
Qu     105455 E=     -394.9692386484 steps=  828 RMS= 0.96448E-03 Markov E=    -405.5300610     t=   419056.5
Qu     105456 E=     -398.5228209179 steps=  600 RMS= 0.84554E-03 Markov E=    -405.5300610     t=   419058.8
Qu     105457 E=     -395.3904233625 steps=  700 RMS= 0.90318E-03 Markov E=    -405.5300610     t=   419061.7
Qu     105458 E=     -390.8182256897 steps=  659 RMS= 0.86492E-03 Markov E=    -405.5300610     t=   419064.3
Qu     105459 E=     -405.5299936762 steps=  724 RMS= 0.89529E-03 Markov E=    -405.5300610     t=   419067.4
Qu     105460 E=     -396.3821312091 steps=  739 RMS= 0.75459E-03 Markov E=    -405.5299937     t=   419070.5
Qu     105461 E=     -401.6868356027 steps=  608 RMS= 0.82194E-03 Markov E=    -405.5299937     t=   419072.8
Qu     105462 E=     -396.4012014676 steps=  725 RMS= 0.94360E-03 Markov E=    -405.5299937     t=   419075.7
WARNING - Quench  105463  did not converge
Qu     105463 E=  5807826.4277347070 steps=10000 RMS=  5.3600     Markov E=    -405.5299937     t=   419122.2
Qu     105464 E=     -401.8093650912 steps=  394 RMS= 0.90710E-03 Markov E=    -405.5299937     t=   419123.3
Qu     105465 E=     -398.5227893830 steps=  579 RMS= 0.91675E-03 Markov E=    -405.5299937     t=   419125.4
Qu     105466 E=     -405.5301046171 steps=  752 RMS= 0.57219E-03 Markov E=    -405.5299937     t=   419128.6
Qu     105467 E=     -405.4089098638 steps=  525 RMS= 0.89535E-03 Markov E=    -405.5301046     t=   419130.4
Qu     105468 E=     -401.2409772265 steps=  431 RMS= 0.89581E-03 Markov E=    -405.4089099     t=   419131.8
Qu     105469 E=     -392.8522099709 steps=  540 RMS= 0.90359E-03 Markov E=    -405.4089099     t=   419133.5
Qu     105470 E=     -401.2411343922 steps=  710 RMS= 0.81305E-03 Markov E=    -405.4089099     t=   419135.9
Qu     105471 E=     -400.0408175934 steps=  787 RMS= 0.86286E-03 Markov E=    -405.4089099     t=   419138.7
Qu     105472 E=     -397.1791445213 steps=  400 RMS= 0.96566E-03 Markov E=    -405.4089099     t=   419139.7
Qu     105473 E=     -402.1328049435 steps=  575 RMS= 0.93043E-03 Markov E=    -405.4089099     t=   419141.6
Qu     105474 E=     -398.5102148060 steps=  708 RMS= 0.94773E-03 Markov E=    -402.1328049     t=   419144.0
Qu     105475 E=     -399.3266577639 steps=  418 RMS= 0.98235E-03 Markov E=    -402.1328049     t=   419145.2
Qu     105476 E=     -400.3254564632 steps=  767 RMS= 0.95136E-03 Markov E=    -402.1328049     t=   419147.8
Qu     105477 E=     -396.4772852265 steps=  614 RMS= 0.95633E-03 Markov E=    -400.3254565     t=   419149.8
Qu     105478 E=     -396.5388425593 steps= 1191 RMS= 0.96689E-03 Markov E=    -400.3254565     t=   419154.2
Qu     105479 E=     -392.7330131841 steps=  717 RMS= 0.93266E-03 Markov E=    -400.3254565     t=   419156.7
Qu     105480 E=     -398.8528974666 steps=  519 RMS= 0.91389E-03 Markov E=    -400.3254565     t=   419158.3
Qu     105481 E=     -398.5104876767 steps=  745 RMS= 0.95160E-03 Markov E=    -398.8528975     t=   419160.8
Qu     105482 E=     -396.1851185030 steps=  543 RMS= 0.76950E-03 Markov E=    -398.8528975     t=   419162.5
Qu     105483 E=     2934.5313723573 steps=  890 RMS= 0.95733E-03 Markov E=    -398.8528975     t=   419165.6
Qu     105484 E=     -396.5384683621 steps=  622 RMS= 0.94234E-03 Markov E=    -398.8528975     t=   419167.6
Qu     105485 E=     -396.5381186370 steps=  706 RMS= 0.71479E-03 Markov E=    -396.5384684     t=   419170.0
Qu     105486 E=     -397.1112953223 steps=  849 RMS= 0.59053E-03 Markov E=    -396.5381186     t=   419172.9
Qu     105487 E=     -402.1327423940 steps=  700 RMS= 0.92156E-03 Markov E=    -397.1112953     t=   419175.2
Qu     105488 E=     -405.5679921850 steps= 1131 RMS= 0.72504E-03 Markov E=    -402.1327424     t=   419179.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105489  did not converge
Qu     105489 E=   402637.0373255236 steps= 7199 RMS= 0.87907E-02 Markov E=    -405.5679922     t=   419212.0
Qu     105490 E=     -405.5679631932 steps=  517 RMS= 0.96447E-03 Markov E=    -405.5679922     t=   419213.6
Qu     105491 E=     -395.4780488176 steps=  757 RMS= 0.88564E-03 Markov E=    -405.5679632     t=   419216.2
Qu     105492 E=     -395.4700897909 steps=  812 RMS= 0.58833E-03 Markov E=    -405.5679632     t=   419219.0
Qu     105493 E=     -395.4973278730 steps=  729 RMS= 0.80917E-03 Markov E=    -405.5679632     t=   419221.5
Qu     105494 E=     -405.5941376214 steps=  845 RMS= 0.91286E-03 Markov E=    -405.5679632     t=   419224.6
Qu     105495 E=     -405.5679656072 steps=  415 RMS= 0.84223E-03 Markov E=    -405.5941376     t=   419225.9
Qu     105496 E=     -405.5679703297 steps=  585 RMS= 0.99339E-03 Markov E=    -405.5679656     t=   419228.2
Qu     105497 E=     -398.9412984247 steps=  639 RMS= 0.55895E-03 Markov E=    -405.5679703     t=   419230.7
Qu     105498 E=     -405.5679676286 steps=  485 RMS= 0.91121E-03 Markov E=    -405.5679703     t=   419232.4
Qu     105499 E=     -405.5679221384 steps=  371 RMS= 0.96445E-03 Markov E=    -405.5679676     t=   419233.5
Qu     105500 E=     -399.2934956546 steps=  627 RMS= 0.90955E-03 Markov E=    -405.5679221     t=   419235.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     105501 E=     -405.6273250558 steps=  709 RMS= 0.92758E-03 Markov E=    -405.5679221     t=   419238.9
Qu     105502 E=     -405.5679569282 steps=  544 RMS= 0.97690E-03 Markov E=    -405.6273251     t=   419240.9
Qu     105503 E=     -397.4589989293 steps=  738 RMS= 0.98095E-03 Markov E=    -405.5679569     t=   419244.0
Qu     105504 E=     -394.1455245922 steps=  691 RMS= 0.79597E-03 Markov E=    -405.5679569     t=   419246.8
Qu     105505 E=     -398.9412782875 steps=  721 RMS= 0.98110E-03 Markov E=    -405.5679569     t=   419249.8
Qu     105506 E=     -398.1423002637 steps=  399 RMS= 0.94388E-03 Markov E=    -405.5679569     t=   419251.1
Qu     105507 E=     -401.0039386117 steps=  555 RMS= 0.80020E-03 Markov E=    -405.5679569     t=   419253.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105508  did not converge
Qu     105508 E=  1156338.5268554090 steps= 9984 RMS= 0.30909E-01 Markov E=    -405.5679569     t=   419301.5
Qu     105509 E=     -399.6024044342 steps=  674 RMS= 0.81194E-03 Markov E=    -405.5679569     t=   419303.7
Qu     105510 E=     -397.2474247911 steps=  853 RMS= 0.59359E-03 Markov E=    -405.5679569     t=   419306.7
Qu     105511 E=     -398.6782686913 steps=  763 RMS= 0.96627E-03 Markov E=    -405.5679569     t=   419309.3
Qu     105512 E=     -390.9798929550 steps=  747 RMS= 0.77024E-03 Markov E=    -405.5679569     t=   419311.9
Qu     105513 E=     -401.0039357979 steps=  358 RMS= 0.93516E-03 Markov E=    -405.5679569     t=   419312.8
Qu     105514 E=     -392.7448914392 steps=  724 RMS= 0.94871E-03 Markov E=    -405.5679569     t=   419315.8
Qu     105515 E=     -401.0039434878 steps=  504 RMS= 0.92200E-03 Markov E=    -405.5679569     t=   419317.5
Qu     105516 E=     -395.4974300746 steps=  504 RMS= 0.95233E-03 Markov E=    -405.5679569     t=   419319.3
Qu     105517 E=     -396.3598096944 steps=  512 RMS= 0.96132E-03 Markov E=    -405.5679569     t=   419321.1
Qu     105518 E=     -392.5881733939 steps=  430 RMS= 0.80985E-03 Markov E=    -405.5679569     t=   419322.5
Qu     105519 E=     -399.6845881771 steps=  511 RMS= 0.88736E-03 Markov E=    -405.5679569     t=   419324.2
Qu     105520 E=     -395.4700281775 steps=  624 RMS= 0.88014E-03 Markov E=    -405.5679569     t=   419326.6
Qu     105521 E=     -400.7414797901 steps=  479 RMS= 0.98265E-03 Markov E=    -405.5679569     t=   419328.3
Qu     105522 E=     -403.4075760601 steps=  455 RMS= 0.95617E-03 Markov E=    -405.5679569     t=   419329.8
Qu     105523 E=     -405.5667483193 steps=  662 RMS= 0.75610E-03 Markov E=    -405.5679569     t=   419332.4
Qu     105524 E=     -405.5679707836 steps=  403 RMS= 0.91471E-03 Markov E=    -405.5667483     t=   419333.6
Qu     105525 E=     -395.4701519274 steps=  912 RMS= 0.74722E-03 Markov E=    -405.5679708     t=   419337.6
Qu     105526 E=     -405.5679821989 steps=  643 RMS= 0.54016E-03 Markov E=    -405.5679708     t=   419340.1
Qu     105527 E=     -398.9412834620 steps=  481 RMS= 0.98932E-03 Markov E=    -405.5679822     t=   419341.7
Qu     105528 E=     -393.5094234313 steps=  668 RMS= 0.98351E-03 Markov E=    -405.5679822     t=   419344.3
Qu     105529 E=     -396.9064587727 steps= 1045 RMS= 0.68447E-03 Markov E=    -405.5679822     t=   419349.1
Qu     105530 E=     -395.4699426429 steps=  777 RMS= 0.99625E-03 Markov E=    -405.5679822     t=   419352.3
Qu     105531 E=     -392.5192624460 steps=  586 RMS= 0.94763E-03 Markov E=    -405.5679822     t=   419354.4
Qu     105532 E=     -395.4644463321 steps=  424 RMS= 0.98964E-03 Markov E=    -405.5679822     t=   419355.8
Qu     105533 E=     -387.4252472322 steps=  866 RMS= 0.95325E-03 Markov E=    -405.5679822     t=   419359.2
Qu     105534 E=     -405.5679114528 steps=  359 RMS= 0.98253E-03 Markov E=    -405.5679822     t=   419360.2
WARNING - Quench  105535  did not converge
Qu     105535 E=  1068188.3868486140 steps=10000 RMS=  3.2803     Markov E=    -405.5679115     t=   419402.7
Qu     105536 E=     -403.3783556273 steps=  473 RMS= 0.94334E-03 Markov E=    -405.5679115     t=   419404.2
Qu     105537 E=     -401.0039353942 steps=  444 RMS= 0.70996E-03 Markov E=    -405.5679115     t=   419405.4
Qu     105538 E=     -393.8212994456 steps=  658 RMS= 0.48230E-03 Markov E=    -405.5679115     t=   419407.6
WARNING - Quench  105539  did not converge
Qu     105539 E=   969210.9369108117 steps=10000 RMS=  2.0262     Markov E=    -405.5679115     t=   419451.7
Qu     105540 E=     -403.4099787667 steps=  729 RMS= 0.64824E-03 Markov E=    -405.5679115     t=   419454.2
Qu     105541 E=     -405.5679786489 steps=  572 RMS= 0.79196E-03 Markov E=    -405.5679115     t=   419456.1
Qu     105542 E=     -405.5679601365 steps=  539 RMS= 0.90267E-03 Markov E=    -405.5679786     t=   419457.8
Qu     105543 E=     -391.6439546277 steps=  775 RMS= 0.63561E-03 Markov E=    -405.5679601     t=   419460.5
Qu     105544 E=     -401.0039260538 steps=  470 RMS= 0.94916E-03 Markov E=    -405.5679601     t=   419461.9
Qu     105545 E=     -401.8997060969 steps=  450 RMS= 0.94549E-03 Markov E=    -405.5679601     t=   419463.2
Qu     105546 E=     -395.3662922652 steps=  555 RMS= 0.90562E-03 Markov E=    -405.5679601     t=   419464.9
Qu     105547 E=     -405.6141921145 steps=  767 RMS= 0.88066E-03 Markov E=    -405.5679601     t=   419467.5
Qu     105548 E=     -392.4385555024 steps=  754 RMS= 0.60175E-03 Markov E=    -405.6141921     t=   419470.1
Qu     105549 E=     -395.1476190554 steps=  755 RMS= 0.73987E-03 Markov E=    -405.6141921     t=   419472.6
Qu     105550 E=     -395.3728143873 steps=  732 RMS= 0.69282E-03 Markov E=    -405.6141921     t=   419475.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     105551 E=     -395.3663162608 steps=  493 RMS= 0.64213E-03 Markov E=    -405.6141921     t=   419476.5
Qu     105552 E=     -393.5095316157 steps=  666 RMS= 0.74759E-03 Markov E=    -405.6141921     t=   419478.7
Qu     105553 E=     -386.9134591097 steps=  511 RMS= 0.94042E-03 Markov E=    -405.6141921     t=   419480.3
Qu     105554 E=     -398.9902731071 steps=  427 RMS= 0.89019E-03 Markov E=    -405.6141921     t=   419481.5
Qu     105555 E=     -405.6465722898 steps=  436 RMS= 0.88077E-03 Markov E=    -405.6141921     t=   419482.7
Qu     105556 E=     -405.6466358211 steps=  622 RMS= 0.94287E-03 Markov E=    -405.6465723     t=   419484.8
Qu     105557 E=     -405.5808353844 steps=  610 RMS= 0.98871E-03 Markov E=    -405.6466358     t=   419486.8
Qu     105558 E=     -405.5808501177 steps=  635 RMS= 0.89723E-03 Markov E=    -405.5808354     t=   419488.9
Qu     105559 E=     -402.4952428613 steps=  475 RMS= 0.79761E-03 Markov E=    -405.5808501     t=   419490.3
Qu     105560 E=     -397.6423169589 steps=  480 RMS= 0.92244E-03 Markov E=    -405.5808501     t=   419491.6
Qu     105561 E=     -400.2542033783 steps=  703 RMS= 0.80278E-03 Markov E=    -405.5808501     t=   419494.0
Qu     105562 E=     -399.8332209614 steps=  664 RMS= 0.79994E-03 Markov E=    -405.5808501     t=   419496.7
Qu     105563 E=     -397.9208862792 steps=  691 RMS= 0.98824E-03 Markov E=    -405.5808501     t=   419499.5
Qu     105564 E=     -400.2546930581 steps=  802 RMS= 0.68104E-03 Markov E=    -405.5808501     t=   419502.9
Qu     105565 E=     -401.0064020282 steps=  495 RMS= 0.95837E-03 Markov E=    -405.5808501     t=   419504.6
Qu     105566 E=     -401.0153540538 steps=  566 RMS= 0.95762E-03 Markov E=    -405.5808501     t=   419506.7
Qu     105567 E=     -403.1427352945 steps=  434 RMS= 0.82620E-03 Markov E=    -405.5808501     t=   419508.1
Qu     105568 E=     -396.1323361723 steps=  947 RMS= 0.76947E-03 Markov E=    -403.1427353     t=   419512.3
Qu     105569 E=     -396.1687630011 steps=  410 RMS= 0.83101E-03 Markov E=    -396.1323362     t=   419513.5
Qu     105570 E=     -399.8331719214 steps=  731 RMS= 0.97435E-03 Markov E=    -396.1687630     t=   419516.5
Qu     105571 E=     -398.5410049625 steps=  779 RMS= 0.63361E-03 Markov E=    -399.8331719     t=   419519.8
Qu     105572 E=     -395.1409551588 steps=  875 RMS= 0.97955E-03 Markov E=    -399.8331719     t=   419523.7
Qu     105573 E=     -399.8332234338 steps=  421 RMS= 0.78599E-03 Markov E=    -399.8331719     t=   419525.0
Qu     105574 E=     -398.8401957833 steps=  623 RMS= 0.88839E-03 Markov E=    -399.8332234     t=   419527.4
Qu     105575 E=     -389.9865086177 steps=  753 RMS= 0.98011E-03 Markov E=    -398.8401958     t=   419530.6
Qu     105576 E=     -398.8403438430 steps=  491 RMS= 0.74807E-03 Markov E=    -398.8401958     t=   419532.2
Qu     105577 E=     2087.8071801729 steps=  909 RMS= 0.97413E-03 Markov E=    -398.8403438     t=   419536.3
Qu     105578 E=     -397.8449844762 steps=  676 RMS= 0.72205E-03 Markov E=    -398.8403438     t=   419538.7
Qu     105579 E=     -397.8474854422 steps=  827 RMS= 0.87034E-03 Markov E=    -397.8449845     t=   419542.3
Qu     105580 E=     -397.8451807243 steps=  558 RMS= 0.53203E-03 Markov E=    -397.8474854     t=   419544.3
Qu     105581 E=     -400.3128597054 steps=  867 RMS= 0.87887E-03 Markov E=    -397.8451807     t=   419548.0
Qu     105582 E=     -398.1133481726 steps=  380 RMS= 0.92655E-03 Markov E=    -400.3128597     t=   419549.2
Qu     105583 E=     -403.0613485820 steps=  725 RMS= 0.97407E-03 Markov E=    -400.3128597     t=   419552.2
Qu     105584 E=     -403.0596855217 steps=  660 RMS= 0.94869E-03 Markov E=    -403.0613486     t=   419554.7
Qu     105585 E=     -403.0612637949 steps=  751 RMS= 0.87595E-03 Markov E=    -403.0596855     t=   419557.7
Qu     105586 E=     -403.0613494470 steps=  444 RMS= 0.90514E-03 Markov E=    -403.0612638     t=   419559.2
Qu     105587 E=     -403.1020457090 steps=  691 RMS= 0.93572E-03 Markov E=    -403.0613494     t=   419561.9
Qu     105588 E=     -403.0624414264 steps=  605 RMS= 0.82717E-03 Markov E=    -403.1020457     t=   419564.0
Qu     105589 E=     -401.0706022751 steps= 1014 RMS= 0.70698E-03 Markov E=    -403.0624414     t=   419568.5
Qu     105590 E=     -403.0616115763 steps=  860 RMS= 0.86895E-03 Markov E=    -403.0624414     t=   419572.1
Qu     105591 E=     -401.0704459430 steps=  498 RMS= 0.73161E-03 Markov E=    -403.0616116     t=   419573.8
Qu     105592 E=     -397.3526947244 steps=  749 RMS= 0.93184E-03 Markov E=    -401.0704459     t=   419576.8
Qu     105593 E=     -401.1245767760 steps=  763 RMS= 0.43707E-03 Markov E=    -401.0704459     t=   419579.9
Qu     105594 E=     -403.0613335956 steps=  485 RMS= 0.94276E-03 Markov E=    -401.1245768     t=   419581.5
Qu     105595 E=     -397.1036434114 steps=  633 RMS= 0.73686E-03 Markov E=    -403.0613336     t=   419583.7
Qu     105596 E=     6349.7853362399 steps= 1001 RMS= 0.65564E-03 Markov E=    -403.0613336     t=   419587.3
Qu     105597 E=     -403.0613629121 steps=  426 RMS= 0.82893E-03 Markov E=    -403.0613336     t=   419588.4
Qu     105598 E=     -398.1372388112 steps=  838 RMS= 0.80426E-03 Markov E=    -403.0613629     t=   419591.3
Qu     105599 E=     -403.1276927132 steps=  823 RMS= 0.77754E-03 Markov E=    -403.0613629     t=   419594.1
Qu     105600 E=     -403.0612962076 steps=  657 RMS= 0.89877E-03 Markov E=    -403.1276927     t=   419596.3
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     105601 E=     -397.4444151280 steps=  658 RMS= 0.68599E-03 Markov E=    -403.0612962     t=   419598.5
Qu     105602 E=     -380.6637692544 steps=  987 RMS= 0.94401E-03 Markov E=    -403.0612962     t=   419602.0
Qu     105603 E=     -395.7952728597 steps=  763 RMS= 0.85926E-03 Markov E=    -403.0612962     t=   419604.5
Qu     105604 E=     -403.0613591968 steps=  680 RMS= 0.92784E-03 Markov E=    -403.0612962     t=   419606.7
Qu     105605 E=     -403.0749941946 steps=  647 RMS= 0.53588E-03 Markov E=    -403.0613592     t=   419608.8
Qu     105606 E=     -403.0613276361 steps=  675 RMS= 0.99765E-03 Markov E=    -403.0749942     t=   419611.0
Qu     105607 E=     -403.0613586463 steps=  611 RMS= 0.91780E-03 Markov E=    -403.0613276     t=   419612.9
Qu     105608 E=     3310.0202034498 steps=  672 RMS= 0.98917E-03 Markov E=    -403.0613586     t=   419615.1
Qu     105609 E=     -403.0612203414 steps=  545 RMS= 0.82486E-03 Markov E=    -403.0613586     t=   419616.8
Qu     105610 E=     -401.0704450216 steps=  503 RMS= 0.95173E-03 Markov E=    -403.0612203     t=   419618.2
Qu     105611 E=     -403.0612798259 steps=  671 RMS= 0.94699E-03 Markov E=    -403.0612203     t=   419620.4
Qu     105612 E=     -403.0613906141 steps=  474 RMS= 0.75067E-03 Markov E=    -403.0612798     t=   419621.7
Qu     105613 E=     -403.0613746472 steps=  502 RMS= 0.92975E-03 Markov E=    -403.0613906     t=   419623.2
Qu     105614 E=     -403.0613461707 steps=  506 RMS= 0.93463E-03 Markov E=    -403.0613746     t=   419624.7
Qu     105615 E=     -403.0613606868 steps=  616 RMS= 0.98406E-03 Markov E=    -403.0613462     t=   419626.6
Qu     105616 E=     -397.4443474066 steps=  543 RMS= 0.73380E-03 Markov E=    -403.0613607     t=   419628.3
Qu     105617 E=     -406.2962118305 steps=  457 RMS= 0.83197E-03 Markov E=    -403.0613607     t=   419629.7
Qu     105618 E=     -404.1040992033 steps=  591 RMS= 0.79730E-03 Markov E=    -406.2962118     t=   419631.9
WARNING - Quench  105619  did not converge
Qu     105619 E=  1072648.0492173580 steps=10000 RMS= 0.24036     Markov E=    -406.2962118     t=   419684.4
WARNING - Quench  105620  did not converge
Qu     105620 E=  1070584.6553617800 steps=10000 RMS= 0.74081E-01 Markov E=    -406.2962118     t=   419728.3
Qu     105621 E=     -401.5664603578 steps=  653 RMS= 0.66395E-03 Markov E=    -406.2962118     t=   419730.9
Qu     105622 E=     -402.4399413763 steps=  426 RMS= 0.83437E-03 Markov E=    -401.5664604     t=   419732.2
Qu     105623 E=     -402.4429326578 steps=  582 RMS= 0.93781E-03 Markov E=    -402.4399414     t=   419734.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105624  did not converge
Qu     105624 E=  1066675.0808385650 steps=  232 RMS=  31673.     Markov E=    -402.4429327     t=   419735.8
Qu     105625 E=     -401.1019755029 steps=  703 RMS= 0.83468E-03 Markov E=    -402.4429327     t=   419738.5
Qu     105626 E=     -400.6410077280 steps=  738 RMS= 0.88470E-03 Markov E=    -401.1019755     t=   419741.4
Qu     105627 E=     -404.1618604185 steps=  810 RMS= 0.94902E-03 Markov E=    -400.6410077     t=   419744.8
Qu     105628 E=     -404.1040794989 steps=  486 RMS= 0.70471E-03 Markov E=    -404.1618604     t=   419746.5
Qu     105629 E=     -404.1040142432 steps=  504 RMS= 0.94073E-03 Markov E=    -404.1040795     t=   419748.2
Qu     105630 E=     -404.1039915325 steps=  478 RMS= 0.83012E-03 Markov E=    -404.1040142     t=   419749.8
WARNING - Quench  105631  did not converge
Qu     105631 E=  1264803.5190072580 steps=10000 RMS= 0.23947     Markov E=    -404.1039915     t=   419795.1
WARNING - Quench  105632  did not converge
Qu     105632 E=   969199.3890450968 steps=10000 RMS= 0.96621E-01 Markov E=    -404.1039915     t=   419838.3
Qu     105633 E=     -404.1040469393 steps=  560 RMS= 0.94824E-03 Markov E=    -404.1039915     t=   419840.1
Qu     105634 E=     -404.1040953811 steps=  729 RMS= 0.96852E-03 Markov E=    -404.1040469     t=   419842.6
Qu     105635 E=     -404.1370352025 steps=  762 RMS= 0.90216E-03 Markov E=    -404.1040954     t=   419845.1
Qu     105636 E=     -404.1040880708 steps=  638 RMS= 0.95082E-03 Markov E=    -404.1370352     t=   419847.2
Qu     105637 E=     -404.1457407592 steps=  700 RMS= 0.98735E-03 Markov E=    -404.1040881     t=   419849.5
Qu     105638 E=     -404.1040895922 steps=  613 RMS= 0.97192E-03 Markov E=    -404.1457408     t=   419851.4
Qu     105639 E=     -404.1040290563 steps=  805 RMS= 0.87154E-03 Markov E=    -404.1040896     t=   419854.2
Qu     105640 E=     -404.1040772709 steps=  445 RMS= 0.96483E-03 Markov E=    -404.1040291     t=   419855.6
Qu     105641 E=     -404.1040479321 steps=  492 RMS= 0.83381E-03 Markov E=    -404.1040773     t=   419857.3
WARNING - Quench  105642  did not converge
Qu     105642 E=   602780.7468063412 steps=10000 RMS= 0.53485E-01 Markov E=    -404.1040479     t=   419909.8
Qu     105643 E=     -404.1040236919 steps=  590 RMS= 0.92941E-03 Markov E=    -404.1040479     t=   419911.7
Qu     105644 E=     -404.1040537838 steps=  398 RMS= 0.78536E-03 Markov E=    -404.1040237     t=   419912.7
Qu     105645 E=     -403.0685656279 steps=  461 RMS= 0.81870E-03 Markov E=    -404.1040538     t=   419914.0
Qu     105646 E=     -406.4374346270 steps=  640 RMS= 0.97461E-03 Markov E=    -404.1040538     t=   419916.1
Qu     105647 E=     -392.5316177034 steps=  607 RMS= 0.67214E-03 Markov E=    -406.4374346     t=   419918.1
Qu     105648 E=     -404.3875295663 steps=  667 RMS= 0.72882E-03 Markov E=    -406.4374346     t=   419920.3
Qu     105649 E=     -406.3152352207 steps=  721 RMS= 0.75021E-03 Markov E=    -406.4374346     t=   419922.6
Qu     105650 E=     -406.4374424193 steps=  621 RMS= 0.99925E-03 Markov E=    -406.3152352     t=   419924.6
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     105651 E=     -406.4373878955 steps=  457 RMS= 0.88169E-03 Markov E=    -406.4374424     t=   419925.9
Qu     105652 E=     -406.4372592879 steps=  433 RMS= 0.84767E-03 Markov E=    -406.4373879     t=   419927.1
Qu     105653 E=     -406.4368668796 steps=  807 RMS= 0.79090E-03 Markov E=    -406.4372593     t=   419929.9
Qu     105654 E=     -406.4419176466 steps=  797 RMS= 0.84339E-03 Markov E=    -406.4368669     t=   419932.6
Qu     105655 E=     -406.4373488877 steps=  616 RMS= 0.90406E-03 Markov E=    -406.4419176     t=   419934.6
Qu     105656 E=     -406.4374739654 steps=  745 RMS= 0.85557E-03 Markov E=    -406.4373489     t=   419937.1
Qu     105657 E=     -406.4705829127 steps=  704 RMS= 0.56776E-03 Markov E=    -406.4374740     t=   419939.5
Qu     105658 E=     -406.4283855686 steps=  933 RMS= 0.83733E-03 Markov E=    -406.4705829     t=   419942.7
Qu     105659 E=     -406.4373465610 steps=  511 RMS= 0.98652E-03 Markov E=    -406.4283856     t=   419944.2
Qu     105660 E=     -406.4372766061 steps=  836 RMS= 0.91938E-03 Markov E=    -406.4373466     t=   419947.2
Qu     105661 E=     -406.4304346928 steps=  792 RMS= 0.72695E-03 Markov E=    -406.4372766     t=   419949.9
Qu     105662 E=     3278.6465979469 steps= 1302 RMS= 0.88264E-03 Markov E=    -406.4304347     t=   419954.7
Qu     105663 E=     -400.8559191166 steps=  730 RMS= 0.83740E-03 Markov E=    -406.4304347     t=   419957.1
Qu     105664 E=     -406.4286521803 steps=  763 RMS= 0.96218E-03 Markov E=    -406.4304347     t=   419959.7
Qu     105665 E=     -401.2130345563 steps= 1207 RMS= 0.85226E-03 Markov E=    -406.4286522     t=   419964.3
Qu     105666 E=     -398.6232993472 steps=  741 RMS= 0.87129E-03 Markov E=    -406.4286522     t=   419966.8
Qu     105667 E=     -406.4374071292 steps=  612 RMS= 0.73075E-03 Markov E=    -406.4286522     t=   419968.8
Qu     105668 E=     -406.4374288136 steps=  474 RMS= 0.83569E-03 Markov E=    -406.4374071     t=   419970.2
Qu     105669 E=     -406.4285451211 steps=  632 RMS= 0.91059E-03 Markov E=    -406.4374288     t=   419972.3
Qu     105670 E=     -397.3609663829 steps=  559 RMS= 0.75632E-03 Markov E=    -406.4285451     t=   419973.9
Qu     105671 E=     -406.4282592106 steps=  615 RMS= 0.96970E-03 Markov E=    -406.4285451     t=   419975.9
Qu     105672 E=     -406.4286645546 steps=  569 RMS= 0.96188E-03 Markov E=    -406.4282592     t=   419977.7
Qu     105673 E=     -406.4131589667 steps=  776 RMS= 0.82166E-03 Markov E=    -406.4286646     t=   419980.3
Qu     105674 E=     -395.2781857972 steps=  586 RMS= 0.81142E-03 Markov E=    -406.4131590     t=   419982.1
Qu     105675 E=     -403.1736456458 steps=  505 RMS= 0.97040E-03 Markov E=    -406.4131590     t=   419983.6
Qu     105676 E=     -399.2339715910 steps=  520 RMS= 0.82237E-03 Markov E=    -406.4131590     t=   419985.1
Qu     105677 E=     -406.9207007388 steps=  843 RMS= 0.54423E-03 Markov E=    -406.4131590     t=   419988.0
Qu     105678 E=     -406.4284535247 steps=  493 RMS= 0.99767E-03 Markov E=    -406.9207007     t=   419989.4
Qu     105679 E=     -406.3019334146 steps=  388 RMS= 0.96202E-03 Markov E=    -406.9207007     t=   419990.4
Qu     105680 E=     -404.1039734271 steps=  630 RMS= 0.77285E-03 Markov E=    -406.3019334     t=   419992.7
Qu     105681 E=     -402.1186663255 steps=  495 RMS= 0.98244E-03 Markov E=    -404.1039734     t=   419994.3
Qu     105682 E=     -398.0225056535 steps=  724 RMS= 0.91996E-03 Markov E=    -404.1039734     t=   419997.3
WARNING - Quench  105683  did not converge
Qu     105683 E=   969200.0524903558 steps=10000 RMS=  1.8929     Markov E=    -404.1039734     t=   420047.3
Qu     105684 E=     -404.1039646808 steps=  519 RMS= 0.86412E-03 Markov E=    -404.1039734     t=   420048.8
Qu     105685 E=     -404.1643438275 steps=  804 RMS= 0.88584E-03 Markov E=    -404.1039647     t=   420051.5
Qu     105686 E=     -402.1514076517 steps=  725 RMS= 0.88671E-03 Markov E=    -404.1643438     t=   420053.9
Qu     105687 E=     -404.1039821255 steps=  731 RMS= 0.88115E-03 Markov E=    -404.1643438     t=   420056.3
Qu     105688 E=     -404.1040381945 steps=  444 RMS= 0.98259E-03 Markov E=    -404.1039821     t=   420057.6
Qu     105689 E=     -404.1039756167 steps=  523 RMS= 0.98041E-03 Markov E=    -404.1040382     t=   420059.1
Qu     105690 E=     -402.1185543440 steps=  479 RMS= 0.92922E-03 Markov E=    -404.1039756     t=   420060.5
Qu     105691 E=     -387.4227142421 steps=  678 RMS= 0.73145E-03 Markov E=    -402.1185543     t=   420062.6
Qu     105692 E=     -404.1040826284 steps=  619 RMS= 0.66572E-03 Markov E=    -402.1185543     t=   420064.6
Qu     105693 E=     -404.1056645670 steps=  786 RMS= 0.68180E-03 Markov E=    -404.1040826     t=   420067.2
WARNING - Quench  105694  did not converge
Qu     105694 E=  1048780.5040896240 steps=10000 RMS= 0.20109     Markov E=    -404.1056646     t=   420110.5
Qu     105695 E=     -404.1040525235 steps=  499 RMS= 0.92984E-03 Markov E=    -404.1056646     t=   420112.0
Qu     105696 E=     -404.1133199427 steps=  854 RMS= 0.75465E-03 Markov E=    -404.1040525     t=   420114.9
Qu     105697 E=     -404.1566332683 steps=  791 RMS= 0.94690E-03 Markov E=    -404.1133199     t=   420117.6
Qu     105698 E=     -404.1289051089 steps=  697 RMS= 0.83579E-03 Markov E=    -404.1566333     t=   420119.9
Qu     105699 E=     -404.1303048470 steps=  659 RMS= 0.98705E-03 Markov E=    -404.1289051     t=   420122.1
Qu     105700 E=     -404.1038472513 steps=  662 RMS= 0.95632E-03 Markov E=    -404.1303048     t=   420124.2
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     105701 E=     -404.1040759602 steps=  648 RMS= 0.73717E-03 Markov E=    -404.1038473     t=   420126.4
Qu     105702 E=     -404.1040739427 steps=  615 RMS= 0.73476E-03 Markov E=    -404.1040760     t=   420128.4
Qu     105703 E=     -394.2550804203 steps=  793 RMS= 0.78350E-03 Markov E=    -404.1040739     t=   420131.1
Qu     105704 E=     -402.1242458492 steps=  515 RMS= 0.95881E-03 Markov E=    -404.1040739     t=   420132.6
Qu     105705 E=     -398.2499251374 steps=  636 RMS= 0.90813E-03 Markov E=    -404.1040739     t=   420134.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105706  did not converge
Qu     105706 E=     -404.1925635683 steps=  990 RMS= 0.15395E-01 Markov E=    -404.1040739     t=   420138.2
Qu     105707 E=     -404.1040230364 steps=  468 RMS= 0.92971E-03 Markov E=    -404.1925636     t=   420139.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105708  did not converge
Qu     105708 E=     3306.8396441728 steps=  987 RMS= 0.96826E-02 Markov E=    -404.1040230     t=   420143.2
Qu     105709 E=     -402.1243420994 steps=  642 RMS= 0.79708E-03 Markov E=    -404.1040230     t=   420145.3
Qu     105710 E=   145921.9719279098 steps= 5560 RMS= 0.64874E-03 Markov E=    -404.1040230     t=   420168.8
WARNING - Quench  105711  did not converge
Qu     105711 E=  1070608.2490775550 steps=10000 RMS= 0.47484     Markov E=    -404.1040230     t=   420221.1
Qu     105712 E=     -400.8845153004 steps=  943 RMS= 0.81724E-03 Markov E=    -404.1040230     t=   420224.5
Qu     105713 E=     -404.1093000593 steps=  940 RMS= 0.90396E-03 Markov E=    -404.1040230     t=   420227.8
Qu     105714 E=     -404.1093454030 steps=  438 RMS= 0.90666E-03 Markov E=    -404.1093001     t=   420229.0
Qu     105715 E=     -404.1115664502 steps=  475 RMS= 0.85571E-03 Markov E=    -404.1093454     t=   420230.4
Qu     105716 E=     -399.0264615451 steps=  572 RMS= 0.74234E-03 Markov E=    -404.1115665     t=   420232.1
Qu     105717 E=     -402.3278079221 steps=  526 RMS= 0.90038E-03 Markov E=    -404.1115665     t=   420233.7
Qu     105718 E=     -404.1095173606 steps=  631 RMS= 0.92260E-03 Markov E=    -404.1115665     t=   420235.7
Qu     105719 E=     -400.9492080112 steps=  690 RMS= 0.70948E-03 Markov E=    -404.1095174     t=   420238.0
Qu     105720 E=     -404.1094371673 steps=  504 RMS= 0.85320E-03 Markov E=    -404.1095174     t=   420239.5
Qu     105721 E=     -404.1094284551 steps=  420 RMS= 0.83639E-03 Markov E=    -404.1094372     t=   420240.6
Qu     105722 E=     -404.1094325730 steps=  600 RMS= 0.84685E-03 Markov E=    -404.1094285     t=   420242.5
Qu     105723 E=     -404.1634726686 steps=  880 RMS= 0.92598E-03 Markov E=    -404.1094326     t=   420245.5
Qu     105724 E=     -401.9201106785 steps=  453 RMS= 0.91394E-03 Markov E=    -404.1634727     t=   420246.7
WARNING - Quench  105725  did not converge
Qu     105725 E=   969427.0904545155 steps=10000 RMS=  2.5823     Markov E=    -404.1634727     t=   420290.1
Qu     105726 E=     -404.1111166098 steps=  684 RMS= 0.99933E-03 Markov E=    -404.1634727     t=   420292.3
Qu     105727 E=     -404.1093892299 steps=  460 RMS= 0.82945E-03 Markov E=    -404.1111166     t=   420293.6
Qu     105728 E=     -404.1187145775 steps=  627 RMS= 0.81650E-03 Markov E=    -404.1093892     t=   420295.6
Qu     105729 E=     -404.1094300617 steps=  597 RMS= 0.93762E-03 Markov E=    -404.1187146     t=   420297.4
Qu     105730 E=     -404.1253951327 steps=  751 RMS= 0.93068E-03 Markov E=    -404.1094301     t=   420300.0
Qu     105731 E=     -404.1094374656 steps=  516 RMS= 0.56275E-03 Markov E=    -404.1253951     t=   420301.5
Qu     105732 E=     -404.1094053514 steps=  520 RMS= 0.91718E-03 Markov E=    -404.1094375     t=   420303.0
WARNING - Quench  105733  did not converge
Qu     105733 E=   418261.1880409967 steps=10000 RMS= 0.67844E-01 Markov E=    -404.1094054     t=   420345.9
Qu     105734 E=     -393.9882928025 steps=  677 RMS= 0.72376E-03 Markov E=    -404.1094054     t=   420348.0
Qu     105735 E=     -404.1093877361 steps=  478 RMS= 0.93580E-03 Markov E=    -404.1094054     t=   420349.4
Qu     105736 E=     -392.8107916329 steps=  861 RMS= 0.89925E-03 Markov E=    -404.1093877     t=   420352.4
Qu     105737 E=     -390.1561836062 steps=  643 RMS= 0.79167E-03 Markov E=    -404.1093877     t=   420354.4
Qu     105738 E=     -404.1434324958 steps=  741 RMS= 0.62998E-03 Markov E=    -404.1093877     t=   420356.9
Qu     105739 E=     -381.9613979630 steps=  811 RMS= 0.96729E-03 Markov E=    -404.1434325     t=   420359.7
Qu     105740 E=     -404.1589239153 steps=  702 RMS= 0.90979E-03 Markov E=    -404.1434325     t=   420362.0
Qu     105741 E=     -404.1094157585 steps=  511 RMS= 0.99981E-03 Markov E=    -404.1589239     t=   420363.5
Qu     105742 E=     -404.1094176294 steps=  560 RMS= 0.76650E-03 Markov E=    -404.1094158     t=   420365.2
Qu     105743 E=     -395.5265644996 steps=  748 RMS= 0.43911E-03 Markov E=    -404.1094176     t=   420367.7
Qu     105744 E=     3311.7328045100 steps=  846 RMS= 0.85930E-03 Markov E=    -404.1094176     t=   420370.5
Qu     105745 E=     -404.1093824490 steps=  475 RMS= 0.62585E-03 Markov E=    -404.1094176     t=   420371.8
Qu     105746 E=     -399.6791937468 steps=  683 RMS= 0.99900E-03 Markov E=    -404.1093824     t=   420374.1
Qu     105747 E=     -404.1094438470 steps=  567 RMS= 0.99630E-03 Markov E=    -404.1093824     t=   420375.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105748  did not converge
Qu     105748 E=   969204.6819850079 steps= 8572 RMS= 0.54329E-02 Markov E=    -404.1094438     t=   420413.0
Qu     105749 E=     -404.1117971462 steps=  553 RMS= 0.86506E-03 Markov E=    -404.1094438     t=   420414.7
Qu     105750 E=     -404.1396781108 steps=  508 RMS= 0.78151E-03 Markov E=    -404.1117971     t=   420416.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     105751 E=     -404.1094569491 steps=  624 RMS= 0.85422E-03 Markov E=    -404.1396781     t=   420418.2
Qu     105752 E=     -404.1094420653 steps=  477 RMS= 0.98260E-03 Markov E=    -404.1094569     t=   420419.6
Qu     105753 E=     -404.1545367770 steps=  880 RMS= 0.78740E-03 Markov E=    -404.1094421     t=   420422.7
Qu     105754 E=     -404.1093431204 steps=  726 RMS= 0.77240E-03 Markov E=    -404.1545368     t=   420425.1
Qu     105755 E=     -404.1093729017 steps=  639 RMS= 0.79755E-03 Markov E=    -404.1093431     t=   420427.2
Qu     105756 E=     -404.1246340387 steps=  721 RMS= 0.95952E-03 Markov E=    -404.1093729     t=   420429.5
Qu     105757 E=     -403.0782286077 steps=  854 RMS= 0.80348E-03 Markov E=    -404.1246340     t=   420432.5
Qu     105758 E=     -404.1162227047 steps=  735 RMS= 0.92356E-03 Markov E=    -404.1246340     t=   420435.0
Qu     105759 E=     -402.3278044148 steps=  622 RMS= 0.80325E-03 Markov E=    -404.1162227     t=   420437.0
Qu     105760 E=     -404.1378191532 steps=  965 RMS= 0.54291E-03 Markov E=    -404.1162227     t=   420440.4
WARNING - Quench  105761  did not converge
Qu     105761 E=   419036.1673956763 steps=10000 RMS=  2.3130     Markov E=    -404.1378192     t=   420483.0
Qu     105762 E=     -398.8619558367 steps=  726 RMS= 0.77428E-03 Markov E=    -404.1378192     t=   420485.4
WARNING - Quench  105763  did not converge
Qu     105763 E=  1752593.5195377970 steps=10000 RMS= 0.34288E-01 Markov E=    -404.1378192     t=   420529.5
Qu     105764 E=     -404.1093978382 steps=  658 RMS= 0.85511E-03 Markov E=    -404.1378192     t=   420531.6
Qu     105765 E=     -404.1092148683 steps=  671 RMS= 0.99664E-03 Markov E=    -404.1093978     t=   420533.8
WARNING - Quench  105766  did not converge
Qu     105766 E=  1064478.4935754250 steps=10000 RMS=  2.6135     Markov E=    -404.1092149     t=   420577.9
Qu     105767 E=     -404.1094407688 steps=  479 RMS= 0.89412E-03 Markov E=    -404.1092149     t=   420579.3
Qu     105768 E=     -404.1094066251 steps=  639 RMS= 0.69639E-03 Markov E=    -404.1094408     t=   420581.4
Qu     105769 E=     -404.1094594067 steps=  911 RMS= 0.77677E-03 Markov E=    -404.1094066     t=   420584.6
Qu     105770 E=     -401.9201451940 steps=  634 RMS= 0.74381E-03 Markov E=    -404.1094594     t=   420586.6
Qu     105771 E=     1546.1789825851 steps= 1140 RMS= 0.59001E-03 Markov E=    -401.9201452     t=   420590.9
Qu     105772 E=     -402.9420122611 steps=  461 RMS= 0.95679E-03 Markov E=    -401.9201452     t=   420592.2
Qu     105773 E=     -402.9420069198 steps=  619 RMS= 0.90801E-03 Markov E=    -402.9420123     t=   420594.1
WARNING - Quench  105774  did not converge
Qu     105774 E=  1070588.5944878610 steps=10000 RMS= 0.23672     Markov E=    -402.9420069     t=   420638.4
Qu     105775 E=     -402.9444156250 steps=  643 RMS= 0.90187E-03 Markov E=    -402.9420069     t=   420640.5
WARNING - Quench  105776  did not converge
Qu     105776 E=  2748835.6529187480 steps=10000 RMS= 0.39515E-01 Markov E=    -402.9444156     t=   420685.1
WARNING - Quench  105777  did not converge
Qu     105777 E=   969423.0678338463 steps=10000 RMS=  1.1942     Markov E=    -402.9444156     t=   420728.3
Qu     105778 E=     -402.9419871278 steps=  457 RMS= 0.96719E-03 Markov E=    -402.9444156     t=   420729.5
Qu     105779 E=     -402.9419666984 steps=  507 RMS= 0.95658E-03 Markov E=    -402.9419871     t=   420731.0
Qu     105780 E=     -402.9418773704 steps=  509 RMS= 0.84689E-03 Markov E=    -402.9419667     t=   420732.5
Qu     105781 E=     -389.1107501139 steps=  718 RMS= 0.96214E-03 Markov E=    -402.9418774     t=   420734.8
Qu     105782 E=     -398.5888193820 steps=  633 RMS= 0.98610E-03 Markov E=    -402.9418774     t=   420736.9
Qu     105783 E=     -388.3116801121 steps=  863 RMS= 0.88503E-03 Markov E=    -402.9418774     t=   420739.7
Qu     105784 E=     -401.9064625022 steps=  707 RMS= 0.86124E-03 Markov E=    -402.9418774     t=   420742.0
Qu     105785 E=     3312.2275148412 steps=  771 RMS= 0.97637E-03 Markov E=    -402.9418774     t=   420744.6
Qu     105786 E=     -396.7254007858 steps=  636 RMS= 0.87728E-03 Markov E=    -402.9418774     t=   420746.6
Qu     105787 E=     1552.0706986291 steps=  819 RMS= 0.68044E-03 Markov E=    -402.9418774     t=   420749.4
Qu     105788 E=     -402.9419547330 steps=  689 RMS= 0.86263E-03 Markov E=    -402.9418774     t=   420751.6
Qu     105789 E=     -388.0715183354 steps=  676 RMS= 0.87889E-03 Markov E=    -402.9419547     t=   420753.6
Qu     105790 E=     -402.9420045467 steps=  522 RMS= 0.97597E-03 Markov E=    -402.9419547     t=   420755.2
Qu     105791 E=     -402.9421063813 steps=  672 RMS= 0.98296E-03 Markov E=    -402.9420045     t=   420757.3
Qu     105792 E=     -402.9419761803 steps=  582 RMS= 0.87882E-03 Markov E=    -402.9421064     t=   420759.1
Qu     105793 E=     -397.2999470262 steps=  687 RMS= 0.72617E-03 Markov E=    -402.9419762     t=   420761.4
Qu     105794 E=     -402.9418831007 steps=  466 RMS= 0.86774E-03 Markov E=    -402.9419762     t=   420762.8
Qu     105795 E=     -393.8227319705 steps=  543 RMS= 0.84726E-03 Markov E=    -402.9418831     t=   420764.4
Qu     105796 E=     -402.9419597318 steps=  642 RMS= 0.95073E-03 Markov E=    -402.9418831     t=   420766.4
Qu     105797 E=     -402.9419886071 steps=  495 RMS= 0.97331E-03 Markov E=    -402.9419597     t=   420767.9
Qu     105798 E=     -402.9420106511 steps=  572 RMS= 0.92161E-03 Markov E=    -402.9419886     t=   420769.6
Qu     105799 E=     -397.3000624431 steps=  606 RMS= 0.89560E-03 Markov E=    -402.9420107     t=   420771.6
Qu     105800 E=     -402.9420010708 steps=  460 RMS= 0.89777E-03 Markov E=    -402.9420107     t=   420772.9
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     105801 E=     -397.0235592684 steps=  658 RMS= 0.63260E-03 Markov E=    -402.9420011     t=   420775.0
Qu     105802 E=     -390.8495146755 steps=  583 RMS= 0.90881E-03 Markov E=    -402.9420011     t=   420776.9
Qu     105803 E=     -385.5496122084 steps=  926 RMS= 0.90095E-03 Markov E=    -402.9420011     t=   420780.2
Qu     105804 E=     -396.2716646968 steps=  693 RMS= 0.96979E-03 Markov E=    -402.9420011     t=   420782.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105805  did not converge
Qu     105805 E=  1093127.6005598020 steps= 9278 RMS= 0.28481E-02 Markov E=    -402.9420011     t=   420824.4
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     105806 E=     -402.9420114250 steps=  580 RMS= 0.90924E-03 Markov E=    -402.9420011     t=   420826.2
Qu     105807 E=     -402.9420063165 steps=  525 RMS= 0.99616E-03 Markov E=    -402.9420114     t=   420827.8
Qu     105808 E=     -402.9420265347 steps=  527 RMS= 0.56840E-03 Markov E=    -402.9420063     t=   420829.4
Qu     105809 E=     -402.3762302838 steps=  613 RMS= 0.80603E-03 Markov E=    -402.9420265     t=   420831.3
Qu     105810 E=     4019.4596150589 steps= 1037 RMS= 0.97565E-03 Markov E=    -402.9420265     t=   420835.1
Qu     105811 E=     -402.9250786171 steps=  715 RMS= 0.95730E-03 Markov E=    -402.9420265     t=   420837.4
Qu     105812 E=     -387.4104463096 steps=  696 RMS= 0.87563E-03 Markov E=    -402.9250786     t=   420839.7
Qu     105813 E=     -402.9419352956 steps=  686 RMS= 0.78805E-03 Markov E=    -402.9250786     t=   420841.9
Qu     105814 E=     -402.2693397200 steps=  562 RMS= 0.97118E-03 Markov E=    -402.9419353     t=   420843.7
Qu     105815 E=     -402.8506847483 steps=  669 RMS= 0.96016E-03 Markov E=    -402.2693397     t=   420845.8
Qu     105816 E=     -402.9418552052 steps=  860 RMS= 0.99521E-03 Markov E=    -402.8506847     t=   420848.8
Qu     105817 E=     -402.9489081914 steps=  705 RMS= 0.86406E-03 Markov E=    -402.9418552     t=   420851.1
Qu     105818 E=     -402.8081097722 steps=  769 RMS= 0.97382E-03 Markov E=    -402.9489082     t=   420853.7
Qu     105819 E=     -390.9806677919 steps=  692 RMS= 0.60544E-03 Markov E=    -402.8081098     t=   420855.9
Qu     105820 E=     -398.8015039631 steps=  520 RMS= 0.79649E-03 Markov E=    -402.8081098     t=   420857.5
Qu     105821 E=     -400.3835505154 steps=  555 RMS= 0.94971E-03 Markov E=    -402.8081098     t=   420859.2
Qu     105822 E=     -404.1094278759 steps=  746 RMS= 0.94466E-03 Markov E=    -400.3835505     t=   420861.7
Qu     105823 E=     -404.1113147370 steps=  683 RMS= 0.88316E-03 Markov E=    -404.1094279     t=   420863.9
Qu     105824 E=     -404.1094222189 steps=  849 RMS= 0.94750E-03 Markov E=    -404.1113147     t=   420866.9
Qu     105825 E=     2090.6714514651 steps=  886 RMS= 0.96870E-03 Markov E=    -404.1094222     t=   420870.0
Qu     105826 E=     -403.0757219900 steps=  546 RMS= 0.91899E-03 Markov E=    -404.1094222     t=   420871.6
Qu     105827 E=     -397.8670997780 steps=  564 RMS= 0.99715E-03 Markov E=    -403.0757220     t=   420873.3
Qu     105828 E=     -403.1087353579 steps=  593 RMS= 0.91324E-03 Markov E=    -403.0757220     t=   420875.1
Qu     105829 E=     -403.0739331398 steps=  468 RMS= 0.96335E-03 Markov E=    -403.1087354     t=   420876.5
Qu     105830 E=     -403.0776807400 steps=  475 RMS= 0.80538E-03 Markov E=    -403.0739331     t=   420877.8
Qu     105831 E=     -392.4132338631 steps=  817 RMS= 0.86891E-03 Markov E=    -403.0776807     t=   420880.7
Qu     105832 E=     -403.0738622718 steps=  468 RMS= 0.88410E-03 Markov E=    -403.0776807     t=   420882.0
Qu     105833 E=     -395.5924051141 steps=  548 RMS= 0.91538E-03 Markov E=    -403.0738623     t=   420883.7
Qu     105834 E=     -386.6031774095 steps=  494 RMS= 0.91669E-03 Markov E=    -403.0738623     t=   420885.2
Qu     105835 E=     -403.1099325869 steps=  780 RMS= 0.60805E-03 Markov E=    -403.0738623     t=   420887.8
Qu     105836 E=     -403.1154403553 steps=  826 RMS= 0.82955E-03 Markov E=    -403.1099326     t=   420890.5
Qu     105837 E=     -395.1092297915 steps=  547 RMS= 0.95462E-03 Markov E=    -403.1154404     t=   420892.1
Qu     105838 E=     -403.1070481574 steps=  655 RMS= 0.99968E-03 Markov E=    -403.1154404     t=   420894.2
Qu     105839 E=     -394.0385501857 steps=  614 RMS= 0.91859E-03 Markov E=    -403.1070482     t=   420896.1
Qu     105840 E=     -382.1403424626 steps=  725 RMS= 0.81478E-03 Markov E=    -403.1070482     t=   420898.5
Qu     105841 E=     -398.2344448817 steps=  771 RMS= 0.92932E-03 Markov E=    -403.1070482     t=   420901.1
Qu     105842 E=     -397.9092600191 steps=  966 RMS= 0.66923E-03 Markov E=    -403.1070482     t=   420904.4
Qu     105843 E=     -403.0738685499 steps=  614 RMS= 0.93727E-03 Markov E=    -403.1070482     t=   420906.3
Qu     105844 E=     -403.0739372919 steps=  482 RMS= 0.87616E-03 Markov E=    -403.0738685     t=   420907.7
Qu     105845 E=     -402.5472403843 steps=  836 RMS= 0.67187E-03 Markov E=    -403.0739373     t=   420910.4
Qu     105846 E=     -403.0739135404 steps=  429 RMS= 0.82193E-03 Markov E=    -402.5472404     t=   420911.6
Qu     105847 E=     -403.0739329698 steps=  588 RMS= 0.96924E-03 Markov E=    -403.0739135     t=   420913.4
Qu     105848 E=     -403.1255236091 steps=  717 RMS= 0.89655E-03 Markov E=    -403.0739330     t=   420915.7
Qu     105849 E=     -385.8242107661 steps=  779 RMS= 0.61598E-03 Markov E=    -403.1255236     t=   420918.3
Qu     105850 E=     -403.0739494878 steps=  427 RMS= 0.73343E-03 Markov E=    -403.1255236     t=   420919.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     105851 E=     -397.7771917162 steps=  581 RMS= 0.96168E-03 Markov E=    -403.0739495     t=   420921.3
Qu     105852 E=     -397.4099399085 steps=  495 RMS= 0.88520E-03 Markov E=    -403.0739495     t=   420922.8
Qu     105853 E=     -397.7529903443 steps=  499 RMS= 0.64008E-03 Markov E=    -403.0739495     t=   420924.3
Qu     105854 E=     -390.3152356614 steps=  805 RMS= 0.75011E-03 Markov E=    -403.0739495     t=   420927.0
Qu     105855 E=     -393.0862965182 steps=  782 RMS= 0.86942E-03 Markov E=    -403.0739495     t=   420929.7
Qu     105856 E=     -403.0739288529 steps=  678 RMS= 0.71006E-03 Markov E=    -403.0739495     t=   420932.0
Qu     105857 E=     -384.2966080241 steps=  818 RMS= 0.62351E-03 Markov E=    -403.0739289     t=   420934.8
Qu     105858 E=     -398.3870906323 steps=  863 RMS= 0.99032E-03 Markov E=    -403.0739289     t=   420937.7
Qu     105859 E=     -401.2933737053 steps=  515 RMS= 0.85974E-03 Markov E=    -403.0739289     t=   420939.3
Qu     105860 E=     -400.5230462296 steps=  674 RMS= 0.83247E-03 Markov E=    -403.0739289     t=   420941.4
Qu     105861 E=     -399.5931156714 steps=  844 RMS= 0.56284E-03 Markov E=    -403.0739289     t=   420944.3
Qu     105862 E=     3274.5479729676 steps=  945 RMS= 0.91042E-03 Markov E=    -403.0739289     t=   420947.6
Qu     105863 E=     -382.9976829921 steps=  765 RMS= 0.44146E-03 Markov E=    -403.0739289     t=   420950.2
Qu     105864 E=     -394.0393555515 steps=  824 RMS= 0.78224E-03 Markov E=    -403.0739289     t=   420952.9
Qu     105865 E=     -388.0112583345 steps=  872 RMS= 0.96425E-03 Markov E=    -403.0739289     t=   420956.0
Qu     105866 E=     -401.9057628820 steps=  838 RMS= 0.83745E-03 Markov E=    -403.0739289     t=   420959.0
Qu     105867 E=     -401.2970309736 steps=  801 RMS= 0.77561E-03 Markov E=    -403.0739289     t=   420961.7
Qu     105868 E=     -397.5237982380 steps=  601 RMS= 0.98720E-03 Markov E=    -403.0739289     t=   420963.6
Qu     105869 E=     -398.2318518947 steps=  745 RMS= 0.95664E-03 Markov E=    -403.0739289     t=   420966.2
Qu     105870 E=     -393.6743748520 steps=  640 RMS= 0.90214E-03 Markov E=    -403.0739289     t=   420968.3
Qu     105871 E=     -399.5969042339 steps=  571 RMS= 0.97801E-03 Markov E=    -403.0739289     t=   420970.0
Qu     105872 E=     -398.6438053533 steps=  717 RMS= 0.90731E-03 Markov E=    -403.0739289     t=   420972.4
Qu     105873 E=     -403.0901142899 steps=  744 RMS= 0.99114E-03 Markov E=    -403.0739289     t=   420974.8
Qu     105874 E=     -403.0740913907 steps=  679 RMS= 0.92212E-03 Markov E=    -403.0901143     t=   420977.0
Qu     105875 E=   147256.7010593506 steps= 5713 RMS= 0.56162E-03 Markov E=    -403.0740914     t=   421001.1
Qu     105876 E=     -389.9631914653 steps=  683 RMS= 0.90073E-03 Markov E=    -403.0740914     t=   421003.3
Qu     105877 E=     -403.0776538344 steps=  657 RMS= 0.99951E-03 Markov E=    -403.0740914     t=   421005.4
Qu     105878 E=     -398.2681119013 steps=  986 RMS= 0.78009E-03 Markov E=    -403.0776538     t=   421008.7
Qu     105879 E=     -399.6416207488 steps=  623 RMS= 0.85805E-03 Markov E=    -403.0776538     t=   421010.7
Qu     105880 E=     2971.6384388254 steps=  747 RMS= 0.99536E-03 Markov E=    -403.0776538     t=   421013.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  105881  did not converge
Qu     105881 E=   924600.5126615298 steps= 9200 RMS= 0.11432E-01 Markov E=    -403.0776538     t=   421053.4
Qu     105882 E=     -404.1434191538 steps=  747 RMS= 0.83635E-03 Markov E=    -403.0776538     t=   421055.8
Qu     105883 E=     -404.1094057367 steps=  516 RMS= 0.75523E-03 Markov E=    -404.1434192     t=   421057.4
Qu     105884 E=     -387.8856868223 steps=  923 RMS= 0.95004E-03 Markov E=    -404.1094057     t=   421060.5
Qu     105885 E=     -404.1094296097 steps=  586 RMS= 0.87170E-03 Markov E=    -404.1094057     t=   421062.3
Qu     105886 E=     -404.1094239478 steps=  503 RMS= 0.87586E-03 Markov E=    -404.1094296     t=   421063.8
Qu     105887 E=     -404.1187121364 steps=  901 RMS= 0.77561E-03 Markov E=    -404.1094239     t=   421067.0
WARNING - Quench  105888  did not converge
Qu     105888 E=  1340932.5547111650 steps=10000 RMS=  1.0039     Markov E=    -404.1187121     t=   421109.9
Qu     105889 E=     -404.1094390319 steps=  516 RMS= 0.63268E-03 Markov E=    -404.1187121     t=   421111.4
Qu     105890 E=     -404.1093952420 steps=  535 RMS= 0.79022E-03 Markov E=    -404.1094390     t=   421113.0
Qu     105891 E=     -388.2465711838 steps=  549 RMS= 0.94916E-03 Markov E=    -404.1093952     t=   421114.7
Qu     105892 E=     2938.4944817251 steps=  774 RMS= 0.97813E-03 Markov E=    -404.1093952     t=   421117.3
Qu     105893 E=     -400.7863965741 steps=  973 RMS= 0.89878E-03 Markov E=    -404.1093952     t=   421120.8
Qu     105894 E=     -404.1094530384 steps=  587 RMS= 0.83443E-03 Markov E=    -404.1093952     t=   421122.6
Qu     105895 E=     -390.7545923579 steps=  821 RMS= 0.81850E-03 Markov E=    -404.1094530     t=   421125.5
Qu     105896 E=     -398.8533570318 steps=  685 RMS= 0.92306E-03 Markov E=    -404.1094530     t=   421127.7
Qu     105897 E=     -404.1093940270 steps=  653 RMS= 0.96743E-03 Markov E=    -404.1094530     t=   421129.8
Qu     105898 E=     -404.1094648164 steps= 1231 RMS= 0.59099E-03 Markov E=    -404.1093940     t=   421134.4
Qu     105899 E=     -399.6399427718 steps=  809 RMS= 0.94132E-03 Markov E=    -404.1094648     t=   421137.2
Qu     105900 E=     -400.9448252420 steps=  787 RMS= 0.70025E-03 Markov E=    -404.1094648     t=   421139.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     105901 E=     -394.6448027984 steps=  537 RMS= 0.72637E-03 Markov E=    -404.1094648     t=   421141.6
Qu     105902 E=     -392.6315270879 steps=  746 RMS= 0.95337E-03 Markov E=    -404.1094648     t=   421144.0
Qu     105903 E=     -404.1526720848 steps=  711 RMS= 0.93070E-03 Markov E=    -404.1094648     t=   421146.3
Qu     105904 E=     -400.1208635518 steps=  488 RMS= 0.59565E-03 Markov E=    -404.1526721     t=   421147.8
Qu     105905 E=     -394.1599609032 steps=  889 RMS= 0.95098E-03 Markov E=    -404.1526721     t=   421151.0
WARNING - Quench  105906  did not converge
Qu     105906 E=  4057904.5389606630 steps=10000 RMS=  74.880     Markov E=    -404.1526721     t=   421197.0
Qu     105907 E=     -404.1094085368 steps=  462 RMS= 0.95514E-03 Markov E=    -404.1526721     t=   421198.3
Qu     105908 E=     -400.1208333312 steps=  550 RMS= 0.85434E-03 Markov E=    -404.1094085     t=   421200.0
Qu     105909 E=     -404.1094098744 steps=  458 RMS= 0.96339E-03 Markov E=    -404.1094085     t=   421201.3
Qu     105910 E=     -401.1852066783 steps=  699 RMS= 0.77163E-03 Markov E=    -404.1094099     t=   421203.7
Qu     105911 E=     -394.7893412610 steps=  822 RMS= 0.68104E-03 Markov E=    -401.1852067     t=   421206.5
Qu     105912 E=     -386.6154726646 steps=  616 RMS= 0.96813E-03 Markov E=    -401.1852067     t=   421208.5
Qu     105913 E=     -401.2158987304 steps=  650 RMS= 0.76000E-03 Markov E=    -401.1852067     t=   421210.7
Qu     105914 E=     -402.1803888305 steps=  721 RMS= 0.99723E-03 Markov E=    -401.2158987     t=   421213.1
Qu     105915 E=     -400.0762710605 steps=  432 RMS= 0.66415E-03 Markov E=    -402.1803888     t=   421214.3
Qu     105916 E=     -397.4612016920 steps=  892 RMS= 0.96025E-03 Markov E=    -400.0762711     t=   421217.3
Qu     105917 E=     -402.1803762923 steps=  470 RMS= 0.81809E-03 Markov E=    -400.0762711     t=   421218.6
Qu     105918 E=     2927.2194929063 steps=  687 RMS= 0.93961E-03 Markov E=    -402.1803763     t=   421220.9
Qu     105919 E=   147272.1461607375 steps= 5227 RMS= 0.62078E-03 Markov E=    -402.1803763     t=   421249.2
Qu     105920 E=     -381.2097373161 steps=  858 RMS= 0.85256E-03 Markov E=    -402.1803763     t=   421252.2
Qu     105921 E=     -399.1721866949 steps=  425 RMS= 0.63027E-03 Markov E=    -402.1803763     t=   421253.4
Qu     105922 E=     -402.1803833074 steps=  518 RMS= 0.69528E-03 Markov E=    -402.1803763     t=   421255.0
Qu     105923 E=     -393.1171628403 steps= 1319 RMS= 0.87061E-03 Markov E=    -402.1803833     t=   421259.8
Qu     105924 E=     -402.1803658767 steps=  666 RMS= 0.91545E-03 Markov E=    -402.1803833     t=   421262.0
Qu     105925 E=     -403.5251353552 steps=  564 RMS= 0.99249E-03 Markov E=    -402.1803659     t=   421263.7
Qu     105926 E=     -399.1721541410 steps=  639 RMS= 0.93970E-03 Markov E=    -403.5251354     t=   421265.8
Qu     105927 E=     -401.2354190552 steps=  668 RMS= 0.58513E-03 Markov E=    -403.5251354     t=   421268.0
Qu     105928 E=     -394.9910888867 steps=  727 RMS= 0.77635E-03 Markov E=    -403.5251354     t=   421270.4
Qu     105929 E=     -403.5251447618 steps=  733 RMS= 0.71958E-03 Markov E=    -403.5251354     t=   421272.9
Qu     105930 E=     -397.5739174527 steps=  624 RMS= 0.97549E-03 Markov E=    -403.5251448     t=   421274.9
Qu     105931 E=     -400.9500976677 steps=  726 RMS= 0.71486E-03 Markov E=    -403.5251448     t=   421277.4
Qu     105932 E=     3323.6803633062 steps=  807 RMS= 0.93451E-03 Markov E=    -403.5251448     t=   421280.0
Qu     105933 E=     -403.5251322347 steps=  661 RMS= 0.68957E-03 Markov E=    -403.5251448     t=   421282.2
Qu     105934 E=     -401.2159726418 steps=  571 RMS= 0.91235E-03 Markov E=    -403.5251322     t=   421284.0
Qu     105935 E=   147705.4185771127 steps= 4326 RMS= 0.96893E-03 Markov E=    -403.5251322     t=   421302.7
Qu     105936 E=     -400.2632876511 steps=  772 RMS= 0.64028E-03 Markov E=    -403.5251322     t=   421305.3
Qu     105937 E=     -398.2473422974 steps=  624 RMS= 0.93347E-03 Markov E=    -403.5251322     t=   421307.3
Qu     105938 E=     -403.5250823064 steps=  436 RMS= 0.88479E-03 Markov E=    -403.5251322     t=   421308.5
Qu     105939 E=     -387.0438717670 steps= 1017 RMS= 0.92069E-03 Markov E=    -403.5250823     t=   421312.2
Qu     105940 E=     -402.1815511674 steps=  577 RMS= 0.84942E-03 Markov E=    -403.5250823     t=   421314.1
Qu     105941 E=     -394.2940600679 steps=  887 RMS= 0.87940E-03 Markov E=    -403.5250823     t=   421317.2
Qu     105942 E=     -403.5251642227 steps=  624 RMS= 0.75752E-03 Markov E=    -403.5250823     t=   421319.2
Qu     105943 E=     -397.8059250885 steps=  787 RMS= 0.72975E-03 Markov E=    -403.5251642     t=   421321.9
Qu     105944 E=     -403.5278712676 steps=  511 RMS= 0.72424E-03 Markov E=    -403.5251642     t=   421323.4
Qu     105945 E=     -397.7967269135 steps=  928 RMS= 0.77760E-03 Markov E=    -403.5278713     t=   421326.7
Qu     105946 E=     -389.4094632773 steps=  627 RMS= 0.98066E-03 Markov E=    -403.5278713     t=   421328.6
Qu     105947 E=     -396.6751667900 steps=  448 RMS= 0.79561E-03 Markov E=    -403.5278713     t=   421329.8
Qu     105948 E=     -396.0252191353 steps=  750 RMS= 0.97285E-03 Markov E=    -403.5278713     t=   421332.3
Qu     105949 E=     -403.5251598436 steps=  490 RMS= 0.75950E-03 Markov E=    -403.5278713     t=   421333.7
Qu     105950 E=     -400.5880003783 steps=  704 RMS= 0.62024E-03 Markov E=    -403.5251598     t=   421335.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     105951 E=     -380.5107955271 steps=  701 RMS= 0.73924E-03 Markov E=    -403.5251598     t=   421338.1
Qu     105952 E=     -403.5250912219 steps=  521 RMS= 0.79840E-03 Markov E=    -403.5251598     t=   421339.7
Qu     105953 E=     -392.9905191861 steps=  655 RMS= 0.86895E-03 Markov E=    -403.5250912     t=   421341.8
Qu     105954 E=     -401.5039634148 steps=  558 RMS= 0.91678E-03 Markov E=    -403.5250912     t=   421343.5
Qu     105955 E=     -385.9288777302 steps=  811 RMS= 0.84379E-03 Markov E=    -401.5039634     t=   421346.3
Qu     105956 E=     -386.9792241970 steps=  704 RMS= 0.91223E-03 Markov E=    -401.5039634     t=   421348.5
Qu     105957 E=     -401.5039519890 steps=  447 RMS= 0.88750E-03 Markov E=    -401.5039634     t=   421349.8
Qu     105958 E=     -396.4579931630 steps=  833 RMS= 0.85487E-03 Markov E=    -401.5039520     t=   421352.5
Qu     105959 E=     -399.1260652490 steps=  939 RMS= 0.95254E-03 Markov E=    -401.5039520     t=   421355.7
Qu     105960 E=     2770.4453487958 steps=  710 RMS= 0.89020E-03 Markov E=    -401.5039520     t=   421358.1
Qu     105961 E=     -399.1404063416 steps=  810 RMS= 0.78535E-03 Markov E=    -401.5039520     t=   421360.8
Qu     105962 E=     -401.5039516538 steps=  478 RMS= 0.93984E-03 Markov E=    -401.5039520     t=   421362.2
Qu     105963 E=     -403.5251443495 steps=  518 RMS= 0.92743E-03 Markov E=    -401.5039517     t=   421363.7
Qu     105964 E=     -390.7554024237 steps=  684 RMS= 0.84791E-03 Markov E=    -403.5251443     t=   421366.0
Qu     105965 E=     -398.8532947063 steps=  477 RMS= 0.85969E-03 Markov E=    -403.5251443     t=   421367.4
Qu     105966 E=     -403.4700476403 steps=  802 RMS= 0.83535E-03 Markov E=    -403.5251443     t=   421370.1
Qu     105967 E=     -403.5251679733 steps=  533 RMS= 0.52916E-03 Markov E=    -403.4700476     t=   421371.6
Qu     105968 E=     -403.5420075041 steps=  875 RMS= 0.96923E-03 Markov E=    -403.5251680     t=   421374.6
Qu     105969 E=     -401.8315604418 steps=  755 RMS= 0.93341E-03 Markov E=    -403.5420075     t=   421377.1
Qu     105970 E=     -400.2759540652 steps=  798 RMS= 0.74847E-03 Markov E=    -403.5420075     t=   421379.7
Qu     105971 E=     -394.7472003389 steps=  504 RMS= 0.98088E-03 Markov E=    -403.5420075     t=   421381.2
Qu     105972 E=     -388.9429837769 steps=  550 RMS= 0.84950E-03 Markov E=    -403.5420075     t=   421382.8
Qu     105973 E=     -400.2952475072 steps=  630 RMS= 0.93749E-03 Markov E=    -403.5420075     t=   421384.8
Qu     105974 E=     -398.8565685788 steps=  630 RMS= 0.97947E-03 Markov E=    -403.5420075     t=   421386.8
Qu     105975 E=     -391.0467282832 steps=  619 RMS= 0.99761E-03 Markov E=    -403.5420075     t=   421388.7
Qu     105976 E=     -391.1984875528 steps=  704 RMS= 0.67890E-03 Markov E=    -403.5420075     t=   421391.0
Qu     105977 E=     -399.5315656486 steps=  776 RMS= 0.64876E-03 Markov E=    -403.5420075     t=   421393.9
Qu     105978 E=     2113.9238000062 steps=  542 RMS= 0.89198E-03 Markov E=    -403.5420075     t=   421395.8
Qu     105979 E=     -400.5877667120 steps=  854 RMS= 0.88395E-03 Markov E=    -403.5420075     t=   421399.3
Qu     105980 E=     -395.4796356091 steps=  686 RMS= 0.81283E-03 Markov E=    -403.5420075     t=   421401.9
Qu     105981 E=     -402.4527958261 steps=  714 RMS= 0.88209E-03 Markov E=    -403.5420075     t=   421404.8
Qu     105982 E=     -402.4643491427 steps=  523 RMS= 0.96696E-03 Markov E=    -402.4527958     t=   421406.6
Qu     105983 E=     -401.1709007592 steps=  683 RMS= 0.94197E-03 Markov E=    -402.4643491     t=   421409.3
Qu     105984 E=     -394.4756210384 steps=  578 RMS= 0.79694E-03 Markov E=    -401.1709008     t=   421411.4
Qu     105985 E=     -394.4258231895 steps=  689 RMS= 0.80653E-03 Markov E=    -401.1709008     t=   421414.2
Qu     105986 E=     -395.3426681390 steps=  786 RMS= 0.95976E-03 Markov E=    -401.1709008     t=   421417.5
Qu     105987 E=     -396.2557460882 steps=  677 RMS= 0.93695E-03 Markov E=    -401.1709008     t=   421420.1
Qu     105988 E=     1667.1929955830 steps=  903 RMS= 0.94162E-03 Markov E=    -396.2557461     t=   421424.1
Qu     105989 E=     -399.0494864967 steps=  474 RMS= 0.86967E-03 Markov E=    -396.2557461     t=   421425.7
Qu     105990 E=     -398.5396724950 steps=  501 RMS= 0.82739E-03 Markov E=    -399.0494865     t=   421427.3
Qu     105991 E=     -389.7614365205 steps=  656 RMS= 0.64491E-03 Markov E=    -398.5396725     t=   421429.6
WARNING - Quench  105992  did not converge
Qu     105992 E=   943532.2931575344 steps=10000 RMS= 0.36897E-01 Markov E=    -398.5396725     t=   421471.6
Qu     105993 E=     -398.5393244078 steps=  618 RMS= 0.99435E-03 Markov E=    -398.5396725     t=   421473.5
Qu     105994 E=     -398.6593682221 steps=  586 RMS= 0.98665E-03 Markov E=    -398.5393244     t=   421475.3
Qu     105995 E=     2968.7254901267 steps=  816 RMS= 0.73057E-03 Markov E=    -398.6593682     t=   421478.1
Qu     105996 E=     -398.6592976401 steps=  502 RMS= 0.96194E-03 Markov E=    -398.6593682     t=   421479.6
Qu     105997 E=     -395.0942428959 steps=  727 RMS= 0.94260E-03 Markov E=    -398.6592976     t=   421482.0
Qu     105998 E=     -401.6557492228 steps=  891 RMS= 0.96572E-03 Markov E=    -398.6592976     t=   421485.0
Qu     105999 E=     -401.7308047672 steps=  775 RMS= 0.92020E-03 Markov E=    -401.6557492     t=   421487.6
Qu     106000 E=     -396.6935922446 steps=  843 RMS= 0.97035E-03 Markov E=    -401.7308048     t=   421490.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     106001 E=     -389.8513914494 steps=  829 RMS= 0.84859E-03 Markov E=    -401.7308048     t=   421493.1
Qu     106002 E=     -399.3102618708 steps=  761 RMS= 0.94330E-03 Markov E=    -401.7308048     t=   421495.7
Qu     106003 E=     -399.3111490980 steps=  791 RMS= 0.63316E-03 Markov E=    -399.3102619     t=   421498.3
Qu     106004 E=     -398.7041798079 steps=  835 RMS= 0.70909E-03 Markov E=    -399.3111491     t=   421501.1
Qu     106005 E=     -398.7595925230 steps=  841 RMS= 0.57874E-03 Markov E=    -399.3111491     t=   421504.4
Qu     106006 E=     -399.2625125191 steps=  793 RMS= 0.87818E-03 Markov E=    -398.7595925     t=   421507.6
Qu     106007 E=     -394.4802835932 steps=  771 RMS= 0.51389E-03 Markov E=    -399.2625125     t=   421510.8
Qu     106008 E=     -394.4802964824 steps= 1101 RMS= 0.75064E-03 Markov E=    -394.4802836     t=   421515.5
Qu     106009 E=     -388.5871573831 steps=  606 RMS= 0.94746E-03 Markov E=    -394.4802965     t=   421517.8
WARNING - Quench  106010  did not converge
Qu     106010 E=  1044784.4956764800 steps=10000 RMS= 0.54011     Markov E=    -394.4802965     t=   421560.5
Qu     106011 E=     -396.7369835116 steps=  733 RMS= 0.96853E-03 Markov E=    -394.4802965     t=   421562.9
Qu     106012 E=     -398.7785775272 steps=  662 RMS= 0.76398E-03 Markov E=    -396.7369835     t=   421565.1
Qu     106013 E=     -399.5158495708 steps=  670 RMS= 0.75639E-03 Markov E=    -398.7785775     t=   421567.2
Qu     106014 E=     -395.6555856111 steps=  789 RMS= 0.81366E-03 Markov E=    -399.5158496     t=   421569.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106015  did not converge
Qu     106015 E=   416510.0087765432 steps= 9699 RMS= 0.22452E-02 Markov E=    -399.5158496     t=   421612.6
Qu     106016 E=     -399.5159207509 steps=  545 RMS= 0.62598E-03 Markov E=    -399.5158496     t=   421614.2
Qu     106017 E=     -399.5159202395 steps=  732 RMS= 0.80335E-03 Markov E=    -399.5159208     t=   421616.5
Qu     106018 E=     -399.5074490816 steps=  756 RMS= 0.91292E-03 Markov E=    -399.5159202     t=   421619.0
Qu     106019 E=     -397.2770297044 steps=  559 RMS= 0.65359E-03 Markov E=    -399.5074491     t=   421620.6
Qu     106020 E=     -399.5159402072 steps=  826 RMS= 0.93137E-03 Markov E=    -399.5074491     t=   421623.4
Qu     106021 E=     -399.5159238231 steps=  968 RMS= 0.99492E-03 Markov E=    -399.5159402     t=   421626.8
Qu     106022 E=     -384.8895694300 steps=  610 RMS= 0.94754E-03 Markov E=    -399.5159238     t=   421628.6
Qu     106023 E=     -393.3312038823 steps=  613 RMS= 0.91027E-03 Markov E=    -399.5159238     t=   421630.5
Qu     106024 E=     -399.5149098845 steps=  452 RMS= 0.97047E-03 Markov E=    -399.5159238     t=   421631.8
Qu     106025 E=     -374.7420470587 steps=  828 RMS= 0.87068E-03 Markov E=    -399.5149099     t=   421634.6
Qu     106026 E=     -399.5162096257 steps=  773 RMS= 0.90495E-03 Markov E=    -399.5149099     t=   421637.2
Qu     106027 E=     -389.0517454204 steps=  660 RMS= 0.84102E-03 Markov E=    -399.5162096     t=   421639.4
Qu     106028 E=     -399.5158636621 steps=  800 RMS= 0.83091E-03 Markov E=    -399.5162096     t=   421642.2
Qu     106029 E=     -397.1315704320 steps=  550 RMS= 0.98190E-03 Markov E=    -399.5158637     t=   421643.8
Qu     106030 E=     -382.4745212905 steps=  821 RMS= 0.57840E-03 Markov E=    -399.5158637     t=   421646.6
Qu     106031 E=     -397.4965631093 steps=  858 RMS= 0.97800E-03 Markov E=    -399.5158637     t=   421649.6
Qu     106032 E=     -393.9343296078 steps=  728 RMS= 0.92851E-03 Markov E=    -399.5158637     t=   421652.1
Qu     106033 E=     -399.5159389800 steps=  720 RMS= 0.64785E-03 Markov E=    -399.5158637     t=   421654.4
Qu     106034 E=     -397.2281883236 steps=  920 RMS= 0.81548E-03 Markov E=    -399.5159390     t=   421657.5
Qu     106035 E=     -399.5158939945 steps=  875 RMS= 0.71507E-03 Markov E=    -399.5159390     t=   421660.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106036  did not converge
Qu     106036 E=     -399.5016227177 steps=  986 RMS= 0.36336E-01 Markov E=    -399.5158940     t=   421664.1
Qu     106037 E=     -399.9848045280 steps=  679 RMS= 0.69664E-03 Markov E=    -399.5016227     t=   421666.3
Qu     106038 E=     -399.9849213543 steps= 1144 RMS= 0.80576E-03 Markov E=    -399.9848045     t=   421670.4
Qu     106039 E=     -399.9848955939 steps=  916 RMS= 0.71355E-03 Markov E=    -399.9849214     t=   421673.6
Qu     106040 E=     -398.3236080822 steps=  635 RMS= 0.88951E-03 Markov E=    -399.9848956     t=   421675.5
Qu     106041 E=     -398.3229670569 steps=  623 RMS= 0.98519E-03 Markov E=    -398.3236081     t=   421677.5
Qu     106042 E=     -398.3235473031 steps=  642 RMS= 0.99263E-03 Markov E=    -398.3229671     t=   421679.5
Qu     106043 E=     -390.9979174972 steps=  630 RMS= 0.76947E-03 Markov E=    -398.3235473     t=   421681.5
Qu     106044 E=     -394.6517483063 steps=  816 RMS= 0.91432E-03 Markov E=    -398.3235473     t=   421684.3
Qu     106045 E=     -396.9824803759 steps=  806 RMS= 0.96613E-03 Markov E=    -398.3235473     t=   421687.0
Qu     106046 E=     -397.0277366424 steps=  516 RMS= 0.71109E-03 Markov E=    -396.9824804     t=   421688.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106047  did not converge
Qu     106047 E=     2108.4129638630 steps=  998 RMS= 0.31696E-01 Markov E=    -397.0277366     t=   421692.0
Qu     106048 E=     -392.1773870673 steps=  496 RMS= 0.75987E-03 Markov E=    -397.0277366     t=   421693.4
Qu     106049 E=     -396.9827299448 steps=  887 RMS= 0.95464E-03 Markov E=    -397.0277366     t=   421696.5
Qu     106050 E=     -398.0904767137 steps= 1337 RMS= 0.73220E-03 Markov E=    -396.9827299     t=   421701.3
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     106051 E=     -396.6429854152 steps=  848 RMS= 0.79907E-03 Markov E=    -398.0904767     t=   421704.2
Qu     106052 E=     -398.4742160581 steps=  759 RMS= 0.81057E-03 Markov E=    -398.0904767     t=   421706.7
WARNING - Quench  106053  did not converge
Qu     106053 E=   947809.6403819090 steps=10000 RMS=  1.5160     Markov E=    -398.4742161     t=   421749.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106054  did not converge
Qu     106054 E= 19928013.8482513000 steps= 4069 RMS= 0.48476     Markov E=    -398.4742161     t=   421765.7
Qu     106055 E=     -398.4742220949 steps=  611 RMS= 0.70185E-03 Markov E=    -398.4742161     t=   421767.6
Qu     106056 E=     -390.5395373615 steps= 1347 RMS= 0.81227E-03 Markov E=    -398.4742221     t=   421772.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     106057 E=     -396.9387465642 steps= 1414 RMS= 0.96107E-03 Markov E=    -398.4742221     t=   421776.8
Qu     106058 E=     -397.8662262217 steps=  593 RMS= 0.93148E-03 Markov E=    -398.4742221     t=   421778.6
Qu     106059 E=     -397.8663447072 steps=  488 RMS= 0.64373E-03 Markov E=    -397.8662262     t=   421780.0
Qu     106060 E=     -391.1350133209 steps= 1151 RMS= 0.94011E-03 Markov E=    -397.8663447     t=   421784.0
Qu     106061 E=     -397.7352391535 steps=  844 RMS= 0.56100E-03 Markov E=    -397.8663447     t=   421786.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106062  did not converge
Qu     106062 E=     -399.0362304894 steps=  993 RMS= 0.73743E-02 Markov E=    -397.7352392     t=   421790.5
Qu     106063 E=     -392.3443298408 steps=  656 RMS= 0.59393E-03 Markov E=    -399.0362305     t=   421793.0
Qu     106064 E=     -385.4329334133 steps=  808 RMS= 0.87969E-03 Markov E=    -399.0362305     t=   421796.3
Qu     106065 E=     -391.5854804874 steps= 1267 RMS= 0.92288E-03 Markov E=    -399.0362305     t=   421802.1
Qu     106066 E=     -399.0417801528 steps=  598 RMS= 0.96405E-03 Markov E=    -399.0362305     t=   421804.3
Qu     106067 E=     -398.6684486033 steps=  609 RMS= 0.91605E-03 Markov E=    -399.0417802     t=   421806.5
Qu     106068 E=     -393.0015945534 steps=  600 RMS= 0.84283E-03 Markov E=    -398.6684486     t=   421808.7
Qu     106069 E=     -391.7490756007 steps=  717 RMS= 0.93714E-03 Markov E=    -398.6684486     t=   421811.5
Qu     106070 E=     -399.0422928775 steps=  728 RMS= 0.78950E-03 Markov E=    -398.6684486     t=   421814.3
Qu     106071 E=     -399.0418588459 steps=  811 RMS= 0.92363E-03 Markov E=    -399.0422929     t=   421817.6
Qu     106072 E=     -398.0904221327 steps= 1079 RMS= 0.65045E-03 Markov E=    -399.0418588     t=   421822.3
Qu     106073 E=     -398.1972309336 steps=  717 RMS= 0.86019E-03 Markov E=    -398.0904221     t=   421825.1
Qu     106074 E=     -382.7237213285 steps=  970 RMS= 0.72600E-03 Markov E=    -398.1972309     t=   421829.3
Qu     106075 E=     -398.1459716103 steps=  865 RMS= 0.91551E-03 Markov E=    -398.1972309     t=   421832.8
Qu     106076 E=     -398.1971962626 steps=  900 RMS= 0.79159E-03 Markov E=    -398.1459716     t=   421836.0
Qu     106077 E=     -396.5649959630 steps=  943 RMS= 0.83087E-03 Markov E=    -398.1971963     t=   421840.0
Qu     106078 E=     -390.8344011071 steps=  698 RMS= 0.74071E-03 Markov E=    -398.1971963     t=   421842.8
Qu     106079 E=     -391.1075678069 steps=  598 RMS= 0.99944E-03 Markov E=    -398.1971963     t=   421845.0
Qu     106080 E=     -398.1973252599 steps=  791 RMS= 0.68630E-03 Markov E=    -398.1971963     t=   421848.1
Qu     106081 E=     -397.6104393923 steps=  833 RMS= 0.68749E-03 Markov E=    -398.1973253     t=   421851.6
Qu     106082 E=     -395.7282468668 steps=  902 RMS= 0.89610E-03 Markov E=    -397.6104394     t=   421855.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106083  did not converge
Qu     106083 E=     -388.3930632511 steps=  993 RMS= 0.14876E-01 Markov E=    -397.6104394     t=   421859.4
Qu     106084 E=     -395.8070609502 steps=  473 RMS= 0.94573E-03 Markov E=    -397.6104394     t=   421860.9
Qu     106085 E=     -398.0904410081 steps=  671 RMS= 0.84261E-03 Markov E=    -395.8070610     t=   421863.5
Qu     106086 E=     -402.9566597322 steps=  794 RMS= 0.98198E-03 Markov E=    -398.0904410     t=   421866.8
Qu     106087 E=     -400.2037404841 steps=  598 RMS= 0.94364E-03 Markov E=    -402.9566597     t=   421869.0
Qu     106088 E=     -401.9310603993 steps=  667 RMS= 0.72728E-03 Markov E=    -402.9566597     t=   421871.5
Qu     106089 E=     -397.5812745599 steps=  522 RMS= 0.88458E-03 Markov E=    -401.9310604     t=   421873.3
Qu     106090 E=     -401.9302962825 steps=  597 RMS= 0.63513E-03 Markov E=    -401.9310604     t=   421875.5
Qu     106091 E=     -397.0203875521 steps=  713 RMS= 0.85744E-03 Markov E=    -401.9302963     t=   421878.2
Qu     106092 E=     -396.5038355247 steps=  903 RMS= 0.75473E-03 Markov E=    -401.9302963     t=   421881.4
Qu     106093 E=     -391.0223912509 steps=  760 RMS= 0.60891E-03 Markov E=    -401.9302963     t=   421883.9
Qu     106094 E=     3266.7838879506 steps=  858 RMS= 0.89198E-03 Markov E=    -401.9302963     t=   421886.9
Qu     106095 E=     -401.9304189449 steps=  659 RMS= 0.83734E-03 Markov E=    -401.9302963     t=   421889.0
Qu     106096 E=     -399.4597941101 steps=  599 RMS= 0.94236E-03 Markov E=    -401.9304189     t=   421890.9
Qu     106097 E=     -401.9360181824 steps=  924 RMS= 0.93867E-03 Markov E=    -401.9304189     t=   421894.2
Qu     106098 E=     -401.9303993074 steps=  769 RMS= 0.59198E-03 Markov E=    -401.9360182     t=   421896.8
Qu     106099 E=     -401.9289890562 steps=  708 RMS= 0.92169E-03 Markov E=    -401.9303993     t=   421899.1
Qu     106100 E=     -399.2676683185 steps=  676 RMS= 0.93458E-03 Markov E=    -401.9289891     t=   421901.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     106101 E=     -399.2682511557 steps= 1302 RMS= 0.88520E-03 Markov E=    -399.2676683     t=   421906.1
Qu     106102 E=     3287.9000774303 steps=  800 RMS= 0.46437E-03 Markov E=    -399.2682512     t=   421908.8
Qu     106103 E=     -399.2675574450 steps=  766 RMS= 0.80620E-03 Markov E=    -399.2682512     t=   421911.4
Qu     106104 E=     -398.4584851924 steps=  566 RMS= 0.87707E-03 Markov E=    -399.2675574     t=   421913.1
Qu     106105 E=     -397.2069224992 steps=  765 RMS= 0.95804E-03 Markov E=    -398.4584852     t=   421915.7
Qu     106106 E=     -378.6027753397 steps= 1311 RMS= 0.64957E-03 Markov E=    -398.4584852     t=   421920.4
Qu     106107 E=   148626.3962016098 steps= 4739 RMS= 0.77275E-03 Markov E=    -398.4584852     t=   421940.0
Qu     106108 E=     -398.4584892460 steps=  596 RMS= 0.63433E-03 Markov E=    -398.4584852     t=   421941.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106109  did not converge
Qu     106109 E=  1447997.8299251080 steps= 9312 RMS= 0.12809E-01 Markov E=    -398.4584892     t=   421981.3
Qu     106110 E=     2966.8014737788 steps=  830 RMS= 0.94055E-03 Markov E=    -398.4584892     t=   421984.7
Qu     106111 E=     -398.4584550913 steps=  466 RMS= 0.95775E-03 Markov E=    -398.4584892     t=   421986.2
Qu     106112 E=     -397.2718788765 steps=  777 RMS= 0.77188E-03 Markov E=    -398.4584551     t=   421989.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106113  did not converge
Qu     106113 E=   429941.1915988172 steps= 5265 RMS= 0.34089E-02 Markov E=    -398.4584551     t=   422017.8
Qu     106114 E=     -387.6289600892 steps=  597 RMS= 0.90653E-03 Markov E=    -398.4584551     t=   422019.7
Qu     106115 E=     3316.0983142155 steps=  900 RMS= 0.87973E-03 Markov E=    -398.4584551     t=   422022.7
Qu     106116 E=     -396.2583916288 steps=  568 RMS= 0.99348E-03 Markov E=    -398.4584551     t=   422024.4
Qu     106117 E=     -398.9457678986 steps=  683 RMS= 0.70828E-03 Markov E=    -398.4584551     t=   422026.6
Qu     106118 E=     -393.9890013201 steps=  518 RMS= 0.97337E-03 Markov E=    -398.9457679     t=   422028.2
WARNING - Quench  106119  did not converge
Qu     106119 E=  1481679.7807246950 steps=10000 RMS=  1.3403     Markov E=    -398.9457679     t=   422072.8
Qu     106120 E=     -395.1180589483 steps=  669 RMS= 0.87060E-03 Markov E=    -398.9457679     t=   422075.0
Qu     106121 E=     3322.2877717378 steps=  965 RMS= 0.97526E-03 Markov E=    -398.9457679     t=   422078.3
Qu     106122 E=     -390.0914973829 steps=  734 RMS= 0.81274E-03 Markov E=    -398.9457679     t=   422080.8
Qu     106123 E=     -388.1386366777 steps=  714 RMS= 0.73055E-03 Markov E=    -398.9457679     t=   422083.1
Qu     106124 E=     -389.2889120028 steps=  634 RMS= 0.93753E-03 Markov E=    -398.9457679     t=   422085.1
Qu     106125 E=     -400.0718477129 steps=  501 RMS= 0.92454E-03 Markov E=    -398.9457679     t=   422086.6
Qu     106126 E=     -400.0718496786 steps=  660 RMS= 0.73778E-03 Markov E=    -400.0718477     t=   422088.8
Qu     106127 E=     -397.7605792354 steps=  778 RMS= 0.91087E-03 Markov E=    -400.0718497     t=   422091.4
WARNING - Quench  106128  did not converge
Qu     106128 E=  2008316.5520097480 steps=10000 RMS= 0.48090     Markov E=    -397.7605792     t=   422136.0
Qu     106129 E=     -379.2026822296 steps= 1023 RMS= 0.46516E-03 Markov E=    -397.7605792     t=   422139.6
Qu     106130 E=     -384.4394347754 steps=  909 RMS= 0.67774E-03 Markov E=    -397.7605792     t=   422142.8
Qu     106131 E=     -398.6620109518 steps=  771 RMS= 0.90489E-03 Markov E=    -397.7605792     t=   422145.5
Qu     106132 E=     -376.3930989302 steps=  829 RMS= 0.94441E-03 Markov E=    -398.6620110     t=   422148.2
Qu     106133 E=     -398.6938957770 steps=  657 RMS= 0.89016E-03 Markov E=    -398.6620110     t=   422150.2
Qu     106134 E=     -400.1537307341 steps=  475 RMS= 0.74919E-03 Markov E=    -398.6938958     t=   422151.8
Qu     106135 E=     -388.8443924054 steps=  683 RMS= 0.87721E-03 Markov E=    -400.1537307     t=   422154.5
Qu     106136 E=     -400.1627652485 steps=  560 RMS= 0.97961E-03 Markov E=    -400.1537307     t=   422156.5
Qu     106137 E=     -400.1537256375 steps=  444 RMS= 0.94894E-03 Markov E=    -400.1627652     t=   422157.9
Qu     106138 E=     -392.5552750161 steps=  917 RMS= 0.65093E-03 Markov E=    -400.1537256     t=   422161.9
Qu     106139 E=     -399.2723355283 steps=  966 RMS= 0.89227E-03 Markov E=    -400.1537256     t=   422166.0
Qu     106140 E=     -380.8674199056 steps=  930 RMS= 0.77285E-03 Markov E=    -399.2723355     t=   422169.9
Qu     106141 E=     -393.7960142571 steps=  728 RMS= 0.89119E-03 Markov E=    -399.2723355     t=   422172.7
Qu     106142 E=     -394.3004912170 steps=  577 RMS= 0.96707E-03 Markov E=    -399.2723355     t=   422174.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106143  did not converge
Qu     106143 E=     -390.5337516166 steps=  981 RMS= 0.11956     Markov E=    -399.2723355     t=   422179.2
Qu     106144 E=     -392.5040830857 steps=  648 RMS= 0.98491E-03 Markov E=    -399.2723355     t=   422181.6
Qu     106145 E=     -401.2006373380 steps=  786 RMS= 0.69432E-03 Markov E=    -399.2723355     t=   422185.0
Qu     106146 E=     -386.1877587680 steps=  884 RMS= 0.98515E-03 Markov E=    -401.2006373     t=   422188.6
Qu     106147 E=     -386.4517525419 steps=  617 RMS= 0.89821E-03 Markov E=    -401.2006373     t=   422191.0
Qu     106148 E=     -391.4230942618 steps=  876 RMS= 0.89557E-03 Markov E=    -401.2006373     t=   422194.3
Qu     106149 E=     -395.6988616084 steps=  544 RMS= 0.89929E-03 Markov E=    -401.2006373     t=   422196.0
Qu     106150 E=     -401.0856011832 steps=  503 RMS= 0.87569E-03 Markov E=    -401.2006373     t=   422197.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu     106151 E=     -386.9016603238 steps=  809 RMS= 0.74761E-03 Markov E=    -401.0856012     t=   422200.3
Qu     106152 E=     -387.4121166562 steps=  872 RMS= 0.83593E-03 Markov E=    -401.0856012     t=   422203.4
Qu     106153 E=     -397.4975075495 steps=  800 RMS= 0.95163E-03 Markov E=    -401.0856012     t=   422206.0
Qu     106154 E=     -397.4212065997 steps=  534 RMS= 0.89567E-03 Markov E=    -401.0856012     t=   422207.7
Qu     106155 E=     -392.2356458383 steps=  469 RMS= 0.99954E-03 Markov E=    -397.4212066     t=   422209.0
Qu     106156 E=     -393.5065098452 steps=  890 RMS= 0.70717E-03 Markov E=    -397.4212066     t=   422212.2
Qu     106157 E=     -400.7625029458 steps=  611 RMS= 0.96501E-03 Markov E=    -397.4212066     t=   422214.1
Qu     106158 E=     -386.8700000001 steps=  544 RMS= 0.93267E-03 Markov E=    -400.7625029     t=   422215.8
Qu     106159 E=     -383.3801976145 steps=  951 RMS= 0.77507E-03 Markov E=    -400.7625029     t=   422219.3
Qu     106160 E=     -384.2786985714 steps=  873 RMS= 0.87869E-03 Markov E=    -400.7625029     t=   422222.4
Qu     106161 E=     -392.3391204728 steps=  496 RMS= 0.96702E-03 Markov E=    -400.7625029     t=   422223.8
Qu     106162 E=     -398.9278136102 steps=  796 RMS= 0.72275E-03 Markov E=    -400.7625029     t=   422226.6
Qu     106163 E=     -400.7921747981 steps=  520 RMS= 0.93709E-03 Markov E=    -400.7625029     t=   422228.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106164  did not converge
Qu     106164 E=   947818.6294342778 steps= 8946 RMS= 0.35478E-01 Markov E=    -400.7921748     t=   422266.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106165  did not converge
Qu     106165 E=   419039.6560785421 steps= 7865 RMS= 0.47903E-02 Markov E=    -400.7921748     t=   422309.6
Qu     106166 E=     -402.5223766869 steps=  779 RMS= 0.96142E-03 Markov E=    -400.7921748     t=   422312.8
Qu     106167 E=     -402.4831252552 steps=  417 RMS= 0.81273E-03 Markov E=    -402.5223767     t=   422314.0
Qu     106168 E=     -400.4608383693 steps=  764 RMS= 0.70372E-03 Markov E=    -402.4831253     t=   422317.1
Qu     106169 E=     -398.7738775797 steps=  567 RMS= 0.91441E-03 Markov E=    -402.4831253     t=   422319.2
Qu     106170 E=     -395.8999675926 steps=  778 RMS= 0.85425E-03 Markov E=    -402.4831253     t=   422322.4
Qu     106171 E=     3278.8540473843 steps=  968 RMS= 0.84755E-03 Markov E=    -402.4831253     t=   422326.6
Qu     106172 E=     -385.5766903967 steps=  644 RMS= 0.74971E-03 Markov E=    -402.4831253     t=   422329.0
Qu     106173 E=     -384.5944888007 steps=  950 RMS= 0.87529E-03 Markov E=    -402.4831253     t=   422332.9
Qu     106174 E=     -390.0325414114 steps=  534 RMS= 0.98718E-03 Markov E=    -402.4831253     t=   422334.8
Qu     106175 E=     3323.7372520426 steps= 1033 RMS= 0.93492E-03 Markov E=    -402.4831253     t=   422339.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106176  did not converge
Qu     106176 E=   391513.6792692161 steps= 9477 RMS= 0.91578E-02 Markov E=    -402.4831253     t=   422391.8
Qu     106177 E=     -400.1203834901 steps=  790 RMS= 0.95619E-03 Markov E=    -402.4831253     t=   422394.9
WARNING - Quench  106178  did not converge
Qu     106178 E=   930707.9531799253 steps=10000 RMS=  1.4037     Markov E=    -400.1203835     t=   422448.6
Qu     106179 E=     -396.4687544099 steps=  796 RMS= 0.97338E-03 Markov E=    -400.1203835     t=   422452.0
Qu     106180 E=     2988.9446518810 steps=  792 RMS= 0.94447E-03 Markov E=    -400.1203835     t=   422455.2
Qu     106181 E=     -383.4768897578 steps=  750 RMS= 0.85562E-03 Markov E=    -400.1203835     t=   422458.2
Qu     106182 E=     -395.9621177192 steps= 1086 RMS= 0.69084E-03 Markov E=    -400.1203835     t=   422462.9
WARNING - Quench  106183  did not converge
Qu     106183 E=   979403.8589870572 steps=10000 RMS=  3.7036     Markov E=    -400.1203835     t=   422517.9
Qu     106184 E=     -402.3222723721 steps=  821 RMS= 0.67346E-03 Markov E=    -400.1203835     t=   422521.3
Qu     106185 E=     -372.2899229368 steps= 1008 RMS= 0.99627E-03 Markov E=    -402.3222724     t=   422525.7
Qu     106186 E=     -399.8184937035 steps=  822 RMS= 0.87220E-03 Markov E=    -402.3222724     t=   422529.2
Qu     106187 E=     -402.3120862601 steps=  799 RMS= 0.84743E-03 Markov E=    -402.3222724     t=   422532.4
Qu     106188 E=     -402.3180798554 steps=  707 RMS= 0.95789E-03 Markov E=    -402.3120863     t=   422535.2
Qu     106189 E=     -392.8719305010 steps=  514 RMS= 0.91906E-03 Markov E=    -402.3180799     t=   422536.9
Qu     106190 E=     -391.5847725312 steps=  635 RMS= 0.76128E-03 Markov E=    -402.3180799     t=   422539.3
Qu     106191 E=     -386.5469083719 steps=  975 RMS= 0.95786E-03 Markov E=    -402.3180799     t=   422543.4
Qu     106192 E=     -402.3219248491 steps=  714 RMS= 0.99846E-03 Markov E=    -402.3180799     t=   422546.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106193  did not converge
Qu     106193 E=  1049682.6851503900 steps= 5998 RMS= 0.12091E-01 Markov E=    -402.3219248     t=   422579.4
Qu     106194 E=     -384.8905702861 steps=  756 RMS= 0.97538E-03 Markov E=    -402.3219248     t=   422582.3
Qu     106195 E=     -389.8040709171 steps=  631 RMS= 0.82277E-03 Markov E=    -402.3219248     t=   422584.7
Qu     106196 E=     -399.3930421566 steps=  779 RMS= 0.80493E-03 Markov E=    -402.3219248     t=   422587.9
Qu     106197 E=     -382.9347523789 steps=  786 RMS= 0.81288E-03 Markov E=    -402.3219248     t=   422591.1
Qu     106198 E=     -402.3222821941 steps=  677 RMS= 0.87226E-03 Markov E=    -402.3219248     t=   422593.8
WARNING - Quench  106199  did not converge
Qu     106199 E=   949587.1004387721 steps=10000 RMS=  4.9012     Markov E=    -402.3222822     t=   422646.9
Qu     106200 E=     -400.5398275882 steps=  636 RMS= 0.86503E-03 Markov E=    -402.3222822     t=   422649.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     106201 E=     -400.6573432456 steps=  523 RMS= 0.98743E-03 Markov E=    -400.5398276     t=   422651.1
Qu     106202 E=     -388.0512382636 steps=  463 RMS= 0.77789E-03 Markov E=    -400.6573432     t=   422652.7
Qu     106203 E=     -387.0061118564 steps=  945 RMS= 0.81977E-03 Markov E=    -400.6573432     t=   422656.4
Qu     106204 E=     -396.8882594514 steps=  701 RMS= 0.85763E-03 Markov E=    -400.6573432     t=   422659.2
Qu     106205 E=     -403.4142367233 steps=  545 RMS= 0.87138E-03 Markov E=    -400.6573432     t=   422661.1
Qu     106206 E=     2939.6515633900 steps=  808 RMS= 0.61149E-03 Markov E=    -403.4142367     t=   422664.4
Qu     106207 E=     -397.8354826973 steps=  971 RMS= 0.96880E-03 Markov E=    -403.4142367     t=   422668.6
Qu     106208 E=     -399.1388430128 steps=  496 RMS= 0.87581E-03 Markov E=    -403.4142367     t=   422670.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106209  did not converge
Qu     106209 E=   419045.3714464348 steps= 7680 RMS= 0.20167E-02 Markov E=    -403.4142367     t=   422711.8
Qu     106210 E=     -403.4143022606 steps=  519 RMS= 0.97484E-03 Markov E=    -403.4142367     t=   422713.6
Qu     106211 E=     -390.2053898285 steps=  803 RMS= 0.71091E-03 Markov E=    -403.4143023     t=   422716.8
Qu     106212 E=     -403.2692849396 steps=  789 RMS= 0.69987E-03 Markov E=    -403.4143023     t=   422720.0
WARNING - Quench  106213  did not converge
Qu     106213 E=  1697632.2026298440 steps=10000 RMS= 0.21212     Markov E=    -403.2692849     t=   422774.3
Qu     106214 E=     -395.1890320609 steps=  791 RMS= 0.85671E-03 Markov E=    -403.2692849     t=   422777.6
Qu     106215 E=     -393.2702054949 steps=  666 RMS= 0.78656E-03 Markov E=    -403.2692849     t=   422780.3
Qu     106216 E=     -387.1606974071 steps=  559 RMS= 0.99175E-03 Markov E=    -403.2692849     t=   422782.2
Qu     106217 E=     -384.2972039448 steps=  888 RMS= 0.77932E-03 Markov E=    -403.2692849     t=   422785.9
Qu     106218 E=     -403.2685706950 steps=  452 RMS= 0.99871E-03 Markov E=    -403.2692849     t=   422787.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106219  did not converge
Qu     106219 E=   406327.0903728274 steps= 8853 RMS= 0.41273E-02 Markov E=    -403.2685707     t=   422835.6
Qu     106220 E=     -391.4352270480 steps=  612 RMS= 0.86818E-03 Markov E=    -403.2685707     t=   422837.9
Qu     106221 E=     -406.2231420185 steps=  447 RMS= 0.98689E-03 Markov E=    -403.2685707     t=   422839.3
Qu     106222 E=     -394.7363869891 steps=  705 RMS= 0.97604E-03 Markov E=    -406.2231420     t=   422842.1
Qu     106223 E=     -401.9238032160 steps=  562 RMS= 0.69730E-03 Markov E=    -406.2231420     t=   422844.1
Qu     106224 E=     -388.3091750934 steps= 1021 RMS= 0.75952E-03 Markov E=    -406.2231420     t=   422848.5
Qu     106225 E=     -406.2103962200 steps=  548 RMS= 0.96345E-03 Markov E=    -406.2231420     t=   422850.4
Qu     106226 E=     -386.5870625560 steps=  750 RMS= 0.91669E-03 Markov E=    -406.2103962     t=   422853.4
Qu     106227 E=     -406.2257988385 steps=  863 RMS= 0.95261E-03 Markov E=    -406.2103962     t=   422857.0
Qu     106228 E=     -406.2104270123 steps= 1075 RMS= 0.85006E-03 Markov E=    -406.2257988     t=   422861.8
Qu     106229 E=     -388.2533226381 steps=  674 RMS= 0.97042E-03 Markov E=    -406.2104270     t=   422864.3
Qu     106230 E=     -404.2625851028 steps=  625 RMS= 0.77965E-03 Markov E=    -406.2104270     t=   422866.6
Qu     106231 E=     -379.3731668495 steps=  676 RMS= 0.83697E-03 Markov E=    -404.2625851     t=   422869.2
Qu     106232 E=     -392.5277086463 steps=  570 RMS= 0.87796E-03 Markov E=    -404.2625851     t=   422871.2
Qu     106233 E=     -397.4387814208 steps=  900 RMS= 0.69824E-03 Markov E=    -404.2625851     t=   422875.1
Qu     106234 E=     -398.3788665373 steps=  830 RMS= 0.89370E-03 Markov E=    -404.2625851     t=   422878.5
Qu     106235 E=     -387.4543608789 steps=  814 RMS= 0.94771E-03 Markov E=    -404.2625851     t=   422881.7
Qu     106236 E=     -397.9892589102 steps=  733 RMS= 0.43301E-03 Markov E=    -404.2625851     t=   422884.7
Qu     106237 E=     -392.7062978188 steps=  873 RMS= 0.80753E-03 Markov E=    -404.2625851     t=   422888.4
Qu     106238 E=     -388.8317850338 steps=  967 RMS= 0.79632E-03 Markov E=    -404.2625851     t=   422892.5
Qu     106239 E=     -393.8072469551 steps=  577 RMS= 0.95478E-03 Markov E=    -404.2625851     t=   422894.6
Qu     106240 E=     -399.3558681214 steps=  619 RMS= 0.70873E-03 Markov E=    -404.2625851     t=   422896.9
Qu     106241 E=     2989.3198198759 steps=  906 RMS= 0.92366E-03 Markov E=    -404.2625851     t=   422900.7
Qu     106242 E=     -404.2654649810 steps=  736 RMS= 0.78839E-03 Markov E=    -404.2625851     t=   422903.6
Qu     106243 E=     -400.2663324739 steps=  568 RMS= 0.92104E-03 Markov E=    -404.2654650     t=   422905.7
Qu     106244 E=     -383.8418778780 steps=  938 RMS= 0.94374E-03 Markov E=    -404.2654650     t=   422909.6
Qu     106245 E=     -392.0605390774 steps=  581 RMS= 0.84896E-03 Markov E=    -404.2654650     t=   422911.7
Qu     106246 E=     -385.1050335291 steps=  835 RMS= 0.92701E-03 Markov E=    -404.2654650     t=   422915.0
Qu     106247 E=     -404.0357706501 steps=  818 RMS= 0.89047E-03 Markov E=    -404.2654650     t=   422918.4
Qu     106248 E=     -404.1487144817 steps=  656 RMS= 0.75516E-03 Markov E=    -404.0357707     t=   422920.9
Qu     106249 E=     -405.8382698225 steps=  654 RMS= 0.96897E-03 Markov E=    -404.1487145     t=   422923.4
WARNING - Quench  106250  did not converge
Qu     106250 E=   941810.6323274389 steps=10000 RMS=  5.5735     Markov E=    -405.8382698     t=   422977.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     106251 E=     -405.8073181364 steps=  591 RMS= 0.90484E-03 Markov E=    -405.8382698     t=   422979.8
Qu     106252 E=     -405.3520976568 steps=  553 RMS= 0.90086E-03 Markov E=    -405.8073181     t=   422981.8
Qu     106253 E=     -395.2089127465 steps=  681 RMS= 0.99261E-03 Markov E=    -405.3520977     t=   422984.3
Qu     106254 E=     -384.0813637931 steps=  870 RMS= 0.79205E-03 Markov E=    -405.3520977     t=   422987.8
Qu     106255 E=     -389.8634248143 steps=  513 RMS= 0.96285E-03 Markov E=    -405.3520977     t=   422989.5
Qu     106256 E=     -403.8671504727 steps=  636 RMS= 0.81028E-03 Markov E=    -405.3520977     t=   422991.9
Qu     106257 E=     -404.5744203511 steps=  817 RMS= 0.94431E-03 Markov E=    -403.8671505     t=   422995.3
Qu     106258 E=     -404.5745715535 steps=  638 RMS= 0.98667E-03 Markov E=    -404.5744204     t=   422997.7
Qu     106259 E=     -404.5745341894 steps=  479 RMS= 0.99746E-03 Markov E=    -404.5745716     t=   422999.3
Qu     106260 E=     -390.5159677271 steps=  636 RMS= 0.99073E-03 Markov E=    -404.5745342     t=   423001.7
Qu     106261 E=     -404.4888580104 steps=  760 RMS= 0.98434E-03 Markov E=    -404.5745342     t=   423004.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106262  did not converge
Qu     106262 E=     -392.6342425125 steps=  992 RMS= 0.94003E-01 Markov E=    -404.4888580     t=   423009.1
Qu     106263 E=     -392.6652424560 steps=  594 RMS= 0.94341E-03 Markov E=    -404.4888580     t=   423011.4
Qu     106264 E=     -404.5745131180 steps=  607 RMS= 0.94747E-03 Markov E=    -404.4888580     t=   423013.7
Qu     106265 E=     -384.1157972161 steps=  939 RMS= 0.79597E-03 Markov E=    -404.5745131     t=   423017.8
Qu     106266 E=     -392.4335929374 steps=  772 RMS= 0.73744E-03 Markov E=    -404.5745131     t=   423021.0
Qu     106267 E=     -385.3438396744 steps=  917 RMS= 0.58215E-03 Markov E=    -404.5745131     t=   423024.9
Qu     106268 E=     -393.9215170015 steps=  557 RMS= 0.92937E-03 Markov E=    -404.5745131     t=   423026.9
Qu     106269 E=     -385.2870116425 steps=  717 RMS= 0.98817E-03 Markov E=    -404.5745131     t=   423029.8
Qu     106270 E=     -404.5745264663 steps=  430 RMS= 0.96339E-03 Markov E=    -404.5745131     t=   423031.2
Qu     106271 E=     -404.5743736746 steps=  764 RMS= 0.89120E-03 Markov E=    -404.5745265     t=   423034.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106272  did not converge
Qu     106272 E=     -389.4006167731 steps=  992 RMS=  37679.     Markov E=    -404.5743737     t=   423038.5
Qu     106273 E=     -402.9252270655 steps=  439 RMS= 0.99699E-03 Markov E=    -404.5743737     t=   423039.9
Qu     106274 E=     -376.6753006337 steps=  494 RMS= 0.69040E-03 Markov E=    -404.5743737     t=   423041.5
Qu     106275 E=     -402.7874791426 steps=  866 RMS= 0.68048E-03 Markov E=    -404.5743737     t=   423045.1
Qu     106276 E=     -385.8999545827 steps=  856 RMS= 0.95410E-03 Markov E=    -404.5743737     t=   423048.6
Qu     106277 E=     -371.6873246805 steps=  885 RMS= 0.63645E-03 Markov E=    -404.5743737     t=   423052.3
Qu     106278 E=     -400.2359015681 steps=  709 RMS= 0.72850E-03 Markov E=    -404.5743737     t=   423055.1
Qu     106279 E=     -393.6655599847 steps=  762 RMS= 0.84111E-03 Markov E=    -404.5743737     t=   423058.3
Qu     106280 E=     -400.2310931524 steps=  452 RMS= 0.88556E-03 Markov E=    -404.5743737     t=   423059.7
WARNING - Quench  106281  did not converge
Qu     106281 E=   973090.1467320647 steps=10000 RMS=  2.5050     Markov E=    -404.5743737     t=   423114.5
Qu     106282 E=     -401.0756584462 steps= 1006 RMS= 0.47671E-03 Markov E=    -404.5743737     t=   423119.1
Qu     106283 E=     -403.5481641147 steps=  912 RMS= 0.99350E-03 Markov E=    -404.5743737     t=   423123.0
Qu     106284 E=     -403.5479933237 steps=  503 RMS= 0.91338E-03 Markov E=    -403.5481641     t=   423124.8
Qu     106285 E=     -381.4456821978 steps=  772 RMS= 0.99802E-03 Markov E=    -403.5479933     t=   423127.9
Qu     106286 E=   147282.3090948906 steps= 4380 RMS= 0.98289E-03 Markov E=    -403.5479933     t=   423151.6
Qu     106287 E=     -401.4976297718 steps=  890 RMS= 0.85118E-03 Markov E=    -403.5479933     t=   423155.4
Qu     106288 E=     -398.6451739820 steps=  718 RMS= 0.76995E-03 Markov E=    -403.5479933     t=   423158.3
Qu     106289 E=     -398.7132749294 steps=  690 RMS= 0.97098E-03 Markov E=    -398.6451740     t=   423160.9
WARNING - Quench  106290  did not converge
Qu     106290 E=   406642.4052160337 steps=10000 RMS=  1.6648     Markov E=    -398.7132749     t=   423215.5
Qu     106291 E=     -395.9850973458 steps=  861 RMS= 0.94901E-03 Markov E=    -398.7132749     t=   423219.2
Qu     106292 E=     -395.3142918178 steps=  695 RMS= 0.68114E-03 Markov E=    -398.7132749     t=   423222.0
Qu     106293 E=     -385.4398250863 steps=  838 RMS= 0.78868E-03 Markov E=    -395.3142918     t=   423225.5
Qu     106294 E=     -391.4360000564 steps=  643 RMS= 0.88808E-03 Markov E=    -395.3142918     t=   423228.0
Qu     106295 E=     -395.3143133578 steps=  648 RMS= 0.58760E-03 Markov E=    -395.3142918     t=   423230.5
Qu     106296 E=     -397.9960596832 steps=  853 RMS= 0.88811E-03 Markov E=    -395.3143134     t=   423234.0
Qu     106297 E=     -391.5653027122 steps=  913 RMS= 0.75667E-03 Markov E=    -397.9960597     t=   423237.9
Qu     106298 E=     -398.1207034605 steps=  705 RMS= 0.98140E-03 Markov E=    -397.9960597     t=   423240.7
Qu     106299 E=     -400.5811406230 steps=  754 RMS= 0.92779E-03 Markov E=    -398.1207035     t=   423243.7
Qu     106300 E=     -385.1741682665 steps=  594 RMS= 0.72088E-03 Markov E=    -400.5811406     t=   423245.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     106301 E=     -400.5719053750 steps=  817 RMS= 0.73580E-03 Markov E=    -400.5811406     t=   423249.3
Qu     106302 E=     -398.1183266258 steps=  899 RMS= 0.74418E-03 Markov E=    -400.5719054     t=   423252.9
Qu     106303 E=     -368.5322311992 steps= 1343 RMS= 0.93770E-03 Markov E=    -400.5719054     t=   423259.2
Qu     106304 E=     -400.7250453526 steps=  501 RMS= 0.88109E-03 Markov E=    -400.5719054     t=   423260.9
Qu     106305 E=     -393.1403436923 steps=  632 RMS= 0.88342E-03 Markov E=    -400.7250454     t=   423263.2
Qu     106306 E=     -399.8531082654 steps=  994 RMS= 0.70830E-03 Markov E=    -400.7250454     t=   423267.5
WARNING - Quench  106307  did not converge
Qu     106307 E=  1264822.4534586520 steps=10000 RMS=  1.6936     Markov E=    -400.7250454     t=   423320.6
Qu     106308 E=     -400.5716127923 steps=  741 RMS= 0.95397E-03 Markov E=    -400.7250454     t=   423323.6
Qu     106309 E=     -395.0836868042 steps=  926 RMS= 0.79501E-03 Markov E=    -400.5716128     t=   423327.5
WARNING - Quench  106310  did not converge
Qu     106310 E=  1009143.4846620790 steps=10000 RMS= 0.33518E-01 Markov E=    -400.5716128     t=   423380.5
Qu     106311 E=     -373.6760592204 steps=  696 RMS= 0.41957E-03 Markov E=    -400.5716128     t=   423383.2
Qu     106312 E=     -392.3189566984 steps=  663 RMS= 0.79221E-03 Markov E=    -400.5716128     t=   423385.8
Qu     106313 E=     -401.0850255462 steps=  971 RMS= 0.79191E-03 Markov E=    -400.5716128     t=   423389.9
Qu     106314 E=     -385.4283015866 steps=  591 RMS= 0.79769E-03 Markov E=    -401.0850255     t=   423392.1
WARNING - Quench  106315  did not converge
Qu     106315 E=   419777.5434490461 steps=10000 RMS=  1.5350     Markov E=    -401.0850255     t=   423447.5
Qu     106316 E=     -385.2939993672 steps=  659 RMS= 0.86899E-03 Markov E=    -401.0850255     t=   423450.0
Qu     106317 E=     -396.8576221589 steps=  969 RMS= 0.48641E-03 Markov E=    -401.0850255     t=   423454.1
Qu     106318 E=     -399.2246665684 steps=  685 RMS= 0.69639E-03 Markov E=    -401.0850255     t=   423456.8
Qu     106319 E=     -391.7326876917 steps=  877 RMS= 0.84112E-03 Markov E=    -399.2246666     t=   423460.5
Qu     106320 E=     -395.3355472023 steps=  634 RMS= 0.91145E-03 Markov E=    -399.2246666     t=   423462.9
Qu     106321 E=     -393.1393026212 steps=  619 RMS= 0.93002E-03 Markov E=    -399.2246666     t=   423465.3
Qu     106322 E=     -400.5840718318 steps=  845 RMS= 0.79807E-03 Markov E=    -399.2246666     t=   423468.8
Qu     106323 E=     -400.5719833141 steps=  467 RMS= 0.90435E-03 Markov E=    -400.5840718     t=   423470.4
Qu     106324 E=     -400.5719961140 steps=  744 RMS= 0.97721E-03 Markov E=    -400.5719833     t=   423473.4
Qu     106325 E=     -384.0500643880 steps=  848 RMS= 0.89274E-03 Markov E=    -400.5719961     t=   423476.8
Qu     106326 E=     -392.7266054159 steps=  475 RMS= 0.95876E-03 Markov E=    -400.5719961     t=   423478.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106327  did not converge
Qu     106327 E=     -388.4959204224 steps=  997 RMS= 0.61869E-01 Markov E=    -400.5719961     t=   423482.8
Qu     106328 E=     -399.1852908571 steps= 1291 RMS= 0.96394E-03 Markov E=    -400.5719961     t=   423488.8
Qu     106329 E=     -383.7238002513 steps=  687 RMS= 0.98107E-03 Markov E=    -399.1852909     t=   423491.6
Qu     106330 E=     -388.2181472989 steps=  574 RMS= 0.96640E-03 Markov E=    -399.1852909     t=   423493.7
Qu     106331 E=     -385.4050399450 steps= 1250 RMS= 0.98560E-03 Markov E=    -399.1852909     t=   423499.4
Qu     106332 E=     -387.6995712202 steps=  474 RMS= 0.79877E-03 Markov E=    -399.1852909     t=   423501.0
Qu     106333 E=     -371.2338181247 steps=  854 RMS= 0.97507E-03 Markov E=    -399.1852909     t=   423504.6
Qu     106334 E=     -394.8637781512 steps=  733 RMS= 0.74862E-03 Markov E=    -399.1852909     t=   423507.5
Qu     106335 E=     -386.5679708918 steps= 1132 RMS= 0.83371E-03 Markov E=    -399.1852909     t=   423512.2
Qu     106336 E=     -399.1851932650 steps=  409 RMS= 0.94941E-03 Markov E=    -399.1852909     t=   423513.5
Qu     106337 E=     -392.5852844682 steps=  901 RMS= 0.86398E-03 Markov E=    -399.1851933     t=   423517.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106338  did not converge
Qu     106338 E=  1788674.1561250270 steps= 4534 RMS= 0.34538E-01 Markov E=    -399.1851933     t=   423542.1
Qu     106339 E=     -381.1363957340 steps=  784 RMS= 0.70877E-03 Markov E=    -399.1851933     t=   423545.1
Qu     106340 E=     -380.8815524918 steps=  622 RMS= 0.81491E-03 Markov E=    -399.1851933     t=   423547.5
Qu     106341 E=     -385.6267681874 steps=  736 RMS= 0.89305E-03 Markov E=    -399.1851933     t=   423550.4
Qu     106342 E=     -385.5716270297 steps=  812 RMS= 0.71139E-03 Markov E=    -399.1851933     t=   423553.7
Qu     106343 E=     -376.0605822444 steps=  609 RMS= 0.88725E-03 Markov E=    -399.1851933     t=   423555.8
Qu     106344 E=     -399.1990361382 steps=  737 RMS= 0.73138E-03 Markov E=    -399.1851933     t=   423558.7
Qu     106345 E=     -395.6735276139 steps=  667 RMS= 0.95450E-03 Markov E=    -399.1990361     t=   423561.3
Qu     106346 E=     -394.4185931483 steps=  604 RMS= 0.77425E-03 Markov E=    -399.1990361     t=   423563.5
Qu     106347 E=     -381.0928731898 steps=  682 RMS= 0.84654E-03 Markov E=    -399.1990361     t=   423566.0
Qu     106348 E=     -399.1852739416 steps=  533 RMS= 0.93827E-03 Markov E=    -399.1990361     t=   423567.8
Qu     106349 E=     -380.6917055634 steps=  647 RMS= 0.85023E-03 Markov E=    -399.1852739     t=   423570.2
Qu     106350 E=     -392.3322031277 steps=  831 RMS= 0.77893E-03 Markov E=    -399.1852739     t=   423573.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     106351 E=     -399.2106510091 steps=  965 RMS= 0.88184E-03 Markov E=    -399.1852739     t=   423577.7
Qu     106352 E=     -379.6885748996 steps=  652 RMS= 0.93784E-03 Markov E=    -399.2106510     t=   423580.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106353  did not converge
Qu     106353 E=   405912.9400147130 steps= 8975 RMS= 0.80202E-02 Markov E=    -399.2106510     t=   423627.4
WARNING - Quench  106354  did not converge
Qu     106354 E=   600960.6111704711 steps=10000 RMS=  1.0607     Markov E=    -399.2106510     t=   423681.8
Qu     106355 E=     -394.1515356146 steps=  898 RMS= 0.91802E-03 Markov E=    -399.2106510     t=   423685.5
Qu     106356 E=     -393.9826509148 steps=  682 RMS= 0.84548E-03 Markov E=    -399.2106510     t=   423688.2
Qu     106357 E=     -393.7802584669 steps=  534 RMS= 0.85584E-03 Markov E=    -399.2106510     t=   423690.2
Qu     106358 E=     -388.1563510862 steps= 1117 RMS= 0.75723E-03 Markov E=    -399.2106510     t=   423695.1
Qu     106359 E=     -388.5923558949 steps=  544 RMS= 0.92475E-03 Markov E=    -399.2106510     t=   423697.0
Qu     106360 E=     -387.1555752530 steps=  905 RMS= 0.98107E-03 Markov E=    -399.2106510     t=   423700.8
Qu     106361 E=     -399.1852591927 steps=  573 RMS= 0.84973E-03 Markov E=    -399.2106510     t=   423702.9
Qu     106362 E=     2990.0516123569 steps= 1213 RMS= 0.49598E-03 Markov E=    -399.1852592     t=   423708.4
Qu     106363 E=     2098.4949016871 steps=  657 RMS= 0.62189E-03 Markov E=    -399.1852592     t=   423711.0
Qu     106364 E=     -389.9729483383 steps=  857 RMS= 0.93695E-03 Markov E=    -399.1852592     t=   423714.5
Qu     106365 E=     -394.9007779844 steps=  628 RMS= 0.96164E-03 Markov E=    -399.1852592     t=   423716.9
Qu     106366 E=     -392.4284637928 steps=  750 RMS= 0.69426E-03 Markov E=    -399.1852592     t=   423719.9
Qu     106367 E=     -391.3372621886 steps=  763 RMS= 0.67878E-03 Markov E=    -399.1852592     t=   423723.1
Qu     106368 E=     -402.5256054677 steps=  480 RMS= 0.81535E-03 Markov E=    -399.1852592     t=   423724.6
Qu     106369 E=     -382.3277594630 steps= 1146 RMS= 0.48613E-03 Markov E=    -402.5256055     t=   423729.6
Qu     106370 E=     -398.4113909049 steps=  614 RMS= 0.99901E-03 Markov E=    -402.5256055     t=   423731.9
Qu     106371 E=     -394.7967357741 steps=  691 RMS= 0.79072E-03 Markov E=    -402.5256055     t=   423734.7
Qu     106372 E=     -391.0382881926 steps=  534 RMS= 0.99252E-03 Markov E=    -402.5256055     t=   423736.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106373  did not converge
Qu     106373 E=   418885.5483660887 steps= 5083 RMS= 0.33622E-02 Markov E=    -402.5256055     t=   423764.5
Qu     106374 E=     -402.8936496843 steps=  759 RMS= 0.78774E-03 Markov E=    -402.5256055     t=   423767.7
Qu     106375 E=     -390.9774198237 steps=  393 RMS= 0.97842E-03 Markov E=    -402.8936497     t=   423768.8
Qu     106376 E=     -380.8133979649 steps=  837 RMS= 0.67253E-03 Markov E=    -402.8936497     t=   423772.2
Qu     106377 E=     -390.8828388928 steps=  510 RMS= 0.48815E-03 Markov E=    -402.8936497     t=   423773.9
Qu     106378 E=     -402.8533267612 steps=  583 RMS= 0.89677E-03 Markov E=    -402.8936497     t=   423776.1
Qu     106379 E=     -390.8626503558 steps=  965 RMS= 0.82579E-03 Markov E=    -402.8533268     t=   423780.1
Qu     106380 E=     -397.1938247338 steps=  677 RMS= 0.92942E-03 Markov E=    -402.8533268     t=   423782.8
Qu     106381 E=     -402.8532720663 steps=  348 RMS= 0.99746E-03 Markov E=    -402.8533268     t=   423783.8
WARNING - Quench  106382  did not converge
Qu     106382 E=   600907.5518025458 steps=10000 RMS= 0.16833     Markov E=    -402.8532721     t=   423839.1
WARNING - Quench  106383  did not converge
Qu     106383 E=   600909.2434648490 steps=10000 RMS= 0.65218E-02 Markov E=    -402.8532721     t=   423894.1
Qu     106384 E=     -389.6532194052 steps=  772 RMS= 0.66476E-03 Markov E=    -402.8532721     t=   423897.1
Qu     106385 E=     -391.5776550352 steps=  626 RMS= 0.84370E-03 Markov E=    -402.8532721     t=   423899.5
Qu     106386 E=     -393.8365633109 steps=  853 RMS= 0.85092E-03 Markov E=    -402.8532721     t=   423902.8
Qu     106387 E=     -383.5891066587 steps=  617 RMS= 0.98806E-03 Markov E=    -402.8532721     t=   423905.1
Qu     106388 E=     -401.3697452444 steps=  582 RMS= 0.85531E-03 Markov E=    -402.8532721     t=   423907.2
Qu     106389 E=     2973.0109600747 steps=  682 RMS= 0.98730E-03 Markov E=    -402.8532721     t=   423909.9
Qu     106390 E=     -367.7821312160 steps=  780 RMS= 0.86753E-03 Markov E=    -402.8532721     t=   423913.1
Qu     106391 E=     -400.4765901324 steps=  629 RMS= 0.97525E-03 Markov E=    -402.8532721     t=   423915.5
Qu     106392 E=   147385.3275231820 steps= 4739 RMS= 0.89395E-03 Markov E=    -402.8532721     t=   423940.9
Qu     106393 E=     -398.9461665661 steps=  510 RMS= 0.80034E-03 Markov E=    -402.8532721     t=   423942.6
Qu     106394 E=     -383.4574488331 steps=  776 RMS= 0.83108E-03 Markov E=    -402.8532721     t=   423945.5
Qu     106395 E=     -403.2902165057 steps=  564 RMS= 0.98301E-03 Markov E=    -402.8532721     t=   423947.5
Qu     106396 E=     -403.2900182373 steps=  367 RMS= 0.94105E-03 Markov E=    -403.2902165     t=   423948.6
Qu     106397 E=     6351.7817353149 steps= 1462 RMS= 0.90170E-03 Markov E=    -403.2900182     t=   423955.5
Qu     106398 E=     -399.7953054768 steps=  790 RMS= 0.93964E-03 Markov E=    -403.2900182     t=   423958.8
Qu     106399 E=     -399.7817896652 steps=  816 RMS= 0.95406E-03 Markov E=    -399.7953055     t=   423962.2
Qu     106400 E=     -399.7952816869 steps=  570 RMS= 0.99014E-03 Markov E=    -399.7817897     t=   423964.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     106401 E=     -399.7962307981 steps=  629 RMS= 0.79547E-03 Markov E=    -399.7952817     t=   423966.8
Qu     106402 E=     -399.7953024462 steps=  463 RMS= 0.65659E-03 Markov E=    -399.7962308     t=   423968.3
Qu     106403 E=     -392.0033565036 steps=  724 RMS= 0.70141E-03 Markov E=    -399.7953024     t=   423971.2
Qu     106404 E=     -398.0068021087 steps=  885 RMS= 0.78835E-03 Markov E=    -399.7953024     t=   423975.0
Qu     106405 E=     2989.6167468268 steps= 1535 RMS= 0.99112E-03 Markov E=    -399.7953024     t=   423982.2
Qu     106406 E=     -401.7788091884 steps= 1332 RMS= 0.95717E-03 Markov E=    -399.7953024     t=   423988.3
Qu     106407 E=     -399.0394872322 steps=  775 RMS= 0.84429E-03 Markov E=    -401.7788092     t=   423991.5
Qu     106408 E=     -393.1392522214 steps=  750 RMS= 0.98902E-03 Markov E=    -401.7788092     t=   423994.6
Qu     106409 E=     -401.7789853672 steps=  719 RMS= 0.69717E-03 Markov E=    -401.7788092     t=   423997.5
Qu     106410 E=     -401.6987491270 steps=  649 RMS= 0.95598E-03 Markov E=    -401.7789854     t=   423999.9
Qu     106411 E=     -401.7789043393 steps=  488 RMS= 0.97853E-03 Markov E=    -401.6987491     t=   424001.6
Qu     106412 E=     -401.7789170192 steps=  450 RMS= 0.96700E-03 Markov E=    -401.7789043     t=   424003.0
Qu     106413 E=     -390.6037174608 steps=  697 RMS= 0.86845E-03 Markov E=    -401.7789170     t=   424005.8
Qu     106414 E=     -392.5608897622 steps=  692 RMS= 0.87733E-03 Markov E=    -401.7789170     t=   424008.5
Qu     106415 E=     -396.7287589175 steps=  387 RMS= 0.98337E-03 Markov E=    -401.7789170     t=   424009.6
Qu     106416 E=     -392.2329378360 steps=  529 RMS= 0.97637E-03 Markov E=    -401.7789170     t=   424011.5
WARNING - Quench  106417  did not converge
Qu     106417 E=   418314.6925381493 steps=10000 RMS= 0.71688E-01 Markov E=    -401.7789170     t=   424063.6
Qu     106418 E=     -398.5137186313 steps=  767 RMS= 0.63624E-03 Markov E=    -401.7789170     t=   424066.6
Qu     106419 E=     -401.7788816727 steps=  371 RMS= 0.99525E-03 Markov E=    -401.7789170     t=   424067.7
Qu     106420 E=     -401.7875356831 steps=  505 RMS= 0.98629E-03 Markov E=    -401.7788817     t=   424069.4
Qu     106421 E=     -395.2755253720 steps=  468 RMS= 0.99907E-03 Markov E=    -401.7875357     t=   424070.9
Qu     106422 E=     -394.1681998552 steps=  662 RMS= 0.91279E-03 Markov E=    -401.7875357     t=   424073.5
Qu     106423 E=     -396.9460527660 steps=  752 RMS= 0.57103E-03 Markov E=    -401.7875357     t=   424076.5
Qu     106424 E=     -396.8048546597 steps=  663 RMS= 0.86615E-03 Markov E=    -401.7875357     t=   424079.0
WARNING - Quench  106425  did not converge
Qu     106425 E=   965956.4860668073 steps=10000 RMS=  2.8012     Markov E=    -401.7875357     t=   424132.4
Qu     106426 E=     -399.8662997234 steps=  714 RMS= 0.72395E-03 Markov E=    -401.7875357     t=   424135.3
Qu     106427 E=     -389.2915334044 steps=  464 RMS= 0.92841E-03 Markov E=    -401.7875357     t=   424136.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106428  did not converge
Qu     106428 E=     1673.8964131775 steps=  996 RMS= 0.25233E-01 Markov E=    -401.7875357     t=   424141.4
Qu     106429 E=     -381.6177439965 steps=  841 RMS= 0.75971E-03 Markov E=    -401.7875357     t=   424144.9
Qu     106430 E=     -401.7802308980 steps=  478 RMS= 0.87959E-03 Markov E=    -401.7875357     t=   424146.4
Qu     106431 E=     -399.4977956916 steps=  731 RMS= 0.76712E-03 Markov E=    -401.7802309     t=   424149.3
Qu     106432 E=     -399.8703703581 steps=  669 RMS= 0.92024E-03 Markov E=    -399.4977957     t=   424152.0
Qu     106433 E=     -399.8704106892 steps=  413 RMS= 0.96550E-03 Markov E=    -399.8703704     t=   424153.2
Qu     106434 E=     -399.8704097536 steps=  449 RMS= 0.87330E-03 Markov E=    -399.8704107     t=   424154.7
Qu     106435 E=     -394.5474951628 steps=  821 RMS= 0.69371E-03 Markov E=    -399.8704098     t=   424158.1
Qu     106436 E=     -399.8699681204 steps=  504 RMS= 0.80250E-03 Markov E=    -399.8704098     t=   424159.8
Qu     106437 E=     -399.6842383224 steps=  738 RMS= 0.88768E-03 Markov E=    -399.8699681     t=   424162.8
Qu     106438 E=     -397.8148124678 steps=  423 RMS= 0.89832E-03 Markov E=    -399.6842383     t=   424164.2
Qu     106439 E=     -385.2300642642 steps=  923 RMS= 0.93207E-03 Markov E=    -399.6842383     t=   424168.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106440  did not converge
Qu     106440 E=     -399.6652552700 steps=  988 RMS= 0.80950E-02 Markov E=    -399.6842383     t=   424172.7
Qu     106441 E=     -392.6416864533 steps=  648 RMS= 0.90645E-03 Markov E=    -399.6652553     t=   424175.1
Qu     106442 E=     -398.4499573669 steps=  612 RMS= 0.95616E-03 Markov E=    -399.6652553     t=   424177.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106443  did not converge
Qu     106443 E=     -393.1231857078 steps=  993 RMS= 0.67111E-02 Markov E=    -399.6652553     t=   424181.8
Qu     106444 E=     -399.6467534524 steps=  695 RMS= 0.93505E-03 Markov E=    -399.6652553     t=   424184.6
Qu     106445 E=     -385.4643587616 steps=  523 RMS= 0.98728E-03 Markov E=    -399.6467535     t=   424186.4
Qu     106446 E=     -399.4925159876 steps=  864 RMS= 0.98152E-03 Markov E=    -399.6467535     t=   424190.0
Qu     106447 E=     -392.4110301781 steps=  789 RMS= 0.98213E-03 Markov E=    -399.4925160     t=   424193.1
Qu     106448 E=     2787.9961096301 steps=  987 RMS= 0.46311E-03 Markov E=    -399.4925160     t=   424197.4
Qu     106449 E=     -399.6509380776 steps=  716 RMS= 0.99274E-03 Markov E=    -399.4925160     t=   424200.2
Qu     106450 E=     -399.6509396137 steps=  752 RMS= 0.98875E-03 Markov E=    -399.6509381     t=   424203.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     106451 E=     -399.6518535191 steps=  788 RMS= 0.67558E-03 Markov E=    -399.6509396     t=   424206.3
Qu     106452 E=     -387.9438052418 steps=  477 RMS= 0.93373E-03 Markov E=    -399.6518535     t=   424207.9
Qu     106453 E=     -398.4494609660 steps=  880 RMS= 0.95904E-03 Markov E=    -399.6518535     t=   424211.5
Qu     106454 E=     -399.4152171842 steps=  938 RMS= 0.95670E-03 Markov E=    -398.4494610     t=   424215.5
Qu     106455 E=     -399.6508718898 steps=  615 RMS= 0.92554E-03 Markov E=    -399.4152172     t=   424217.7
Qu     106456 E=     -390.3368610396 steps=  808 RMS= 0.80119E-03 Markov E=    -399.6508719     t=   424221.0
Qu     106457 E=     2970.6366071547 steps=  737 RMS= 0.99071E-03 Markov E=    -399.6508719     t=   424224.1
Qu     106458 E=     -397.2098442085 steps=  920 RMS= 0.75230E-03 Markov E=    -399.6508719     t=   424228.0
Qu     106459 E=     -399.2401953494 steps=  475 RMS= 0.96947E-03 Markov E=    -399.6508719     t=   424229.6
Qu     106460 E=     -397.7112798928 steps=  903 RMS= 0.79879E-03 Markov E=    -399.6508719     t=   424233.4
Qu     106461 E=     -399.6591153001 steps=  794 RMS= 0.55478E-03 Markov E=    -399.6508719     t=   424236.6
Qu     106462 E=     -393.3241749100 steps=  657 RMS= 0.94924E-03 Markov E=    -399.6591153     t=   424239.1
Qu     106463 E=     -385.0220580214 steps=  770 RMS= 0.85090E-03 Markov E=    -399.6591153     t=   424242.2
Qu     106464 E=     -399.6191721793 steps=  647 RMS= 0.98413E-03 Markov E=    -399.6591153     t=   424244.7
Qu     106465 E=     -396.9591847122 steps=  585 RMS= 0.99677E-03 Markov E=    -399.6191722     t=   424246.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106466  did not converge
Qu     106466 E=     4458.0380114928 steps=  998 RMS= 0.70305E-01 Markov E=    -396.9591847     t=   424251.4
Qu     106467 E=     -396.9591863098 steps=  440 RMS= 0.85568E-03 Markov E=    -396.9591847     t=   424252.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     106468 E=     -398.0203223990 steps= 1364 RMS= 0.88100E-03 Markov E=    -396.9591863     t=   424258.1
Qu     106469 E=     -398.0203699718 steps=  502 RMS= 0.85680E-03 Markov E=    -398.0203224     t=   424259.8
Qu     106470 E=     -398.0204343455 steps=  471 RMS= 0.87875E-03 Markov E=    -398.0203700     t=   424261.3
Qu     106471 E=     -398.0203353815 steps=  590 RMS= 0.88769E-03 Markov E=    -398.0204343     t=   424263.5
Qu     106472 E=     -372.3724901519 steps=  766 RMS= 0.84054E-03 Markov E=    -398.0203354     t=   424266.7
Qu     106473 E=     -398.0204077716 steps=  431 RMS= 0.67147E-03 Markov E=    -398.0203354     t=   424268.0
Qu     106474 E=     -383.9618475614 steps=  933 RMS= 0.96068E-03 Markov E=    -398.0204078     t=   424271.9
Qu     106475 E=     -398.0204309782 steps=  588 RMS= 0.84561E-03 Markov E=    -398.0204078     t=   424274.0
Qu     106476 E=     -394.7087889204 steps=  980 RMS= 0.48129E-03 Markov E=    -398.0204310     t=   424278.1
Qu     106477 E=     -397.9932110310 steps=  834 RMS= 0.73157E-03 Markov E=    -398.0204310     t=   424281.5
Qu     106478 E=     -391.0034510617 steps=  897 RMS= 0.96868E-03 Markov E=    -397.9932110     t=   424285.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106479  did not converge
Qu     106479 E=     -396.0831837693 steps=  988 RMS=  1.3069     Markov E=    -397.9932110     t=   424289.3
Qu     106480 E=     -390.8541493960 steps= 1091 RMS= 0.95570E-03 Markov E=    -397.9932110     t=   424294.2
WARNING - Quench  106481  did not converge
Qu     106481 E=  1007542.6167248420 steps=10000 RMS= 0.23124E-01 Markov E=    -397.9932110     t=   424348.9
Qu     106482 E=     -384.4117669305 steps=  714 RMS= 0.93731E-03 Markov E=    -397.9932110     t=   424351.7
Qu     106483 E=     -398.0204387982 steps=  607 RMS= 0.90394E-03 Markov E=    -397.9932110     t=   424354.0
Qu     106484 E=     -398.0508940308 steps=  668 RMS= 0.91507E-03 Markov E=    -398.0204388     t=   424356.6
Qu     106485 E=     -399.6652437913 steps=  785 RMS= 0.99122E-03 Markov E=    -398.0508940     t=   424359.8
Qu     106486 E=     -393.4558723374 steps=  817 RMS= 0.98824E-03 Markov E=    -399.6652438     t=   424363.2
Qu     106487 E=     -401.2967833720 steps=  817 RMS= 0.73964E-03 Markov E=    -399.6652438     t=   424366.6
Qu     106488 E=     -400.6379109194 steps=  384 RMS= 0.94547E-03 Markov E=    -401.2967834     t=   424367.7
Qu     106489 E=     -400.2961938213 steps=  804 RMS= 0.83174E-03 Markov E=    -400.6379109     t=   424371.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106490  did not converge
Qu     106490 E=     -380.4979040240 steps=  982 RMS= 0.55637E-02 Markov E=    -400.2961938     t=   424375.3
Qu     106491 E=     -391.3456700411 steps=  636 RMS= 0.74946E-03 Markov E=    -400.2961938     t=   424377.8
Qu     106492 E=     -383.8878624327 steps=  593 RMS= 0.70472E-03 Markov E=    -400.2961938     t=   424380.0
Qu     106493 E=     -390.0623939260 steps=  668 RMS= 0.94340E-03 Markov E=    -400.2961938     t=   424382.5
Qu     106494 E=     -394.5444541926 steps=  595 RMS= 0.95661E-03 Markov E=    -400.2961938     t=   424384.7
Qu     106495 E=     -402.3251623676 steps=  490 RMS= 0.97565E-03 Markov E=    -400.2961938     t=   424386.3
WARNING - Quench  106496  did not converge
Qu     106496 E=   974469.5477200004 steps=10000 RMS=  2.9322     Markov E=    -402.3251624     t=   424441.7
Qu     106497 E=     1559.7322284826 steps=  780 RMS= 0.95173E-03 Markov E=    -402.3251624     t=   424444.8
Qu     106498 E=     -383.5753191246 steps=  688 RMS= 0.96430E-03 Markov E=    -402.3251624     t=   424447.6
Qu     106499 E=     2079.2561336289 steps= 1056 RMS= 0.87901E-03 Markov E=    -402.3251624     t=   424452.1
Qu     106500 E=   148755.2284213027 steps= 4867 RMS= 0.82262E-03 Markov E=    -402.3251624     t=   424477.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     106501 E=     -400.2325683848 steps=  955 RMS= 0.66970E-03 Markov E=    -402.3251624     t=   424481.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106502  did not converge
Qu     106502 E=     -400.1351985708 steps=  994 RMS= 0.12034     Markov E=    -402.3251624     t=   424486.3
Qu     106503 E=     -393.9630070366 steps=  854 RMS= 0.96701E-03 Markov E=    -402.3251624     t=   424489.6
Qu     106504 E=     -402.3363967665 steps=  365 RMS= 0.99926E-03 Markov E=    -402.3251624     t=   424490.7
Qu     106505 E=     -402.3252089909 steps=  506 RMS= 0.81429E-03 Markov E=    -402.3363968     t=   424492.5
Qu     106506 E=     -390.7152869642 steps=  713 RMS= 0.88121E-03 Markov E=    -402.3252090     t=   424495.2
Qu     106507 E=     -393.6469483632 steps=  715 RMS= 0.80469E-03 Markov E=    -402.3252090     t=   424498.1
Qu     106508 E=     -397.6695898493 steps=  905 RMS= 0.99110E-03 Markov E=    -402.3252090     t=   424502.0
Qu     106509 E=     3277.3121018065 steps=  787 RMS= 0.92415E-03 Markov E=    -402.3252090     t=   424505.2
Qu     106510 E=     -386.7021494310 steps=  781 RMS= 0.96517E-03 Markov E=    -402.3252090     t=   424508.5
Qu     106511 E=     -389.2608888506 steps=  782 RMS= 0.62270E-03 Markov E=    -402.3252090     t=   424511.7
Qu     106512 E=     -395.9451723163 steps=  772 RMS= 0.59580E-03 Markov E=    -402.3252090     t=   424514.8
Qu     106513 E=     -402.3277009178 steps=  688 RMS= 0.61283E-03 Markov E=    -402.3252090     t=   424517.5
Qu     106514 E=     -401.9364390117 steps= 1024 RMS= 0.65200E-03 Markov E=    -402.3277009     t=   424521.9
Qu     106515 E=     -402.6419892540 steps=  953 RMS= 0.81227E-03 Markov E=    -401.9364390     t=   424526.0
Qu     106516 E=     -370.5980909956 steps=  650 RMS= 0.89545E-03 Markov E=    -402.6419893     t=   424528.5
Qu     106517 E=     -402.3294015934 steps=  670 RMS= 0.89784E-03 Markov E=    -402.6419893     t=   424531.2
Qu     106518 E=     -396.9786798421 steps=  645 RMS= 0.75521E-03 Markov E=    -402.3294016     t=   424533.7
Qu     106519 E=     -399.5541949903 steps=  733 RMS= 0.79094E-03 Markov E=    -402.3294016     t=   424536.7
Qu     106520 E=     -381.4155249148 steps=  988 RMS= 0.93128E-03 Markov E=    -399.5541950     t=   424540.9
Qu     106521 E=     -393.1474592429 steps=  663 RMS= 0.97300E-03 Markov E=    -399.5541950     t=   424543.5
Qu     106522 E=     -365.4979059751 steps=  875 RMS= 0.84246E-03 Markov E=    -399.5541950     t=   424547.1
Qu     106523 E=     -399.8210406075 steps=  466 RMS= 0.95356E-03 Markov E=    -399.5541950     t=   424548.7
Qu     106524 E=     -399.8210285643 steps=  578 RMS= 0.97439E-03 Markov E=    -399.8210406     t=   424550.8
Qu     106525 E=     -393.3230968969 steps= 1072 RMS= 0.94888E-03 Markov E=    -399.8210286     t=   424555.4
Qu     106526 E=     -399.4039362562 steps=  827 RMS= 0.95886E-03 Markov E=    -399.8210286     t=   424558.8
Qu     106527 E=     3286.5426664462 steps= 1100 RMS= 0.84715E-03 Markov E=    -399.4039363     t=   424563.7
Qu     106528 E=     -392.2636735631 steps=  804 RMS= 0.85636E-03 Markov E=    -399.4039363     t=   424566.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106529  did not converge
Qu     106529 E=     -395.3092781899 steps=  988 RMS= 0.32596     Markov E=    -399.4039363     t=   424571.3
Qu     106530 E=     -394.3304948594 steps= 1151 RMS= 0.66721E-03 Markov E=    -399.4039363     t=   424576.3
Qu     106531 E=     -374.5562496319 steps=  738 RMS= 0.53640E-03 Markov E=    -394.3304949     t=   424579.2
Qu     106532 E=     -382.3730323373 steps=  580 RMS= 0.96518E-03 Markov E=    -394.3304949     t=   424581.3
Qu     106533 E=     -376.9521081945 steps=  856 RMS= 0.76371E-03 Markov E=    -394.3304949     t=   424584.7
WARNING - Quench  106534  did not converge
Qu     106534 E=   600958.8207882019 steps=10000 RMS=  1.0106     Markov E=    -394.3304949     t=   424640.4
WARNING - Quench  106535  did not converge
Qu     106535 E=   557885.5640593072 steps=10000 RMS=  1.1087     Markov E=    -394.3304949     t=   424695.7
WARNING - Quench  106536  did not converge
Qu     106536 E=  1642266.7459134960 steps=10000 RMS=  3.3355     Markov E=    -394.3304949     t=   424750.0
Qu     106537 E=     -388.8866761373 steps=  531 RMS= 0.96924E-03 Markov E=    -394.3304949     t=   424751.8
Qu     106538 E=     -389.8087596768 steps= 1080 RMS= 0.99555E-03 Markov E=    -394.3304949     t=   424756.7
Qu     106539 E=     -399.8210478621 steps=  557 RMS= 0.93492E-03 Markov E=    -394.3304949     t=   424758.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106540  did not converge
Qu     106540 E=   416788.5229420241 steps= 8555 RMS= 0.31073E-02 Markov E=    -399.8210479     t=   424804.9
WARNING - Quench  106541  did not converge
Qu     106541 E=  1010556.7415547690 steps=10000 RMS= 0.76986     Markov E=    -399.8210479     t=   424859.0
Qu     106542 E=     -396.6725294527 steps=  460 RMS= 0.76699E-03 Markov E=    -399.8210479     t=   424860.5
Qu     106543 E=     -397.2449767574 steps=  797 RMS= 0.74042E-03 Markov E=    -399.8210479     t=   424863.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106544  did not converge
Qu     106544 E=   146716.4943856274 steps= 5441 RMS= 0.10324E-02 Markov E=    -399.8210479     t=   424894.1
Qu     106545 E=     -380.8710119758 steps=  846 RMS= 0.63952E-03 Markov E=    -399.8210479     t=   424897.7
Qu     106546 E=     -385.8608158318 steps=  692 RMS= 0.68168E-03 Markov E=    -399.8210479     t=   424900.4
Qu     106547 E=     -395.3012381906 steps=  457 RMS= 0.96509E-03 Markov E=    -399.8210479     t=   424901.8
Qu     106548 E=     -391.6743160350 steps=  653 RMS= 0.84040E-03 Markov E=    -399.8210479     t=   424904.3
Qu     106549 E=     -392.6968771998 steps=  704 RMS= 0.87905E-03 Markov E=    -399.8210479     t=   424907.1
Qu     106550 E=     -397.2959684598 steps=  717 RMS= 0.82256E-03 Markov E=    -399.8210479     t=   424910.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     106551 E=     -395.5448318153 steps=  733 RMS= 0.96454E-03 Markov E=    -399.8210479     t=   424912.9
Qu     106552 E=   151843.8072794279 steps= 5278 RMS= 0.71724E-03 Markov E=    -399.8210479     t=   424940.9
Qu     106553 E=     -382.9186914429 steps= 1003 RMS= 0.92314E-03 Markov E=    -399.8210479     t=   424945.3
Qu     106554 E=     -399.8210488459 steps=  495 RMS= 0.87834E-03 Markov E=    -399.8210479     t=   424947.0
Qu     106555 E=     -397.4306265103 steps=  614 RMS= 0.76824E-03 Markov E=    -399.8210488     t=   424949.4
Qu     106556 E=     -399.8210085196 steps=  434 RMS= 0.97811E-03 Markov E=    -399.8210488     t=   424950.8
Qu     106557 E=     -399.5541849522 steps=  583 RMS= 0.94691E-03 Markov E=    -399.8210085     t=   424953.0
Qu     106558 E=     -399.8210298307 steps=  464 RMS= 0.87604E-03 Markov E=    -399.5541850     t=   424954.5
Qu     106559 E=     -399.8209327849 steps=  675 RMS= 0.90834E-03 Markov E=    -399.8210298     t=   424957.1
Qu     106560 E=     -382.3509626235 steps=  975 RMS= 0.89919E-03 Markov E=    -399.8209328     t=   424961.3
Qu     106561 E=     -400.6029163232 steps=  570 RMS= 0.86362E-03 Markov E=    -399.8209328     t=   424963.4
Qu     106562 E=     -390.2242417961 steps=  550 RMS= 0.99658E-03 Markov E=    -400.6029163     t=   424965.4
Qu     106563 E=     -397.3026615193 steps=  692 RMS= 0.75840E-03 Markov E=    -400.6029163     t=   424968.1
Qu     106564 E=     -402.9709479205 steps=  727 RMS= 0.99728E-03 Markov E=    -400.6029163     t=   424971.0
Qu     106565 E=     -401.5092457887 steps=  494 RMS= 0.96500E-03 Markov E=    -402.9709479     t=   424972.6
Qu     106566 E=     -403.0858427155 steps=  419 RMS= 0.89897E-03 Markov E=    -402.9709479     t=   424974.0
Qu     106567 E=     -402.2275789499 steps=  889 RMS= 0.94775E-03 Markov E=    -403.0858427     t=   424977.8
Qu     106568 E=     -400.8459544224 steps=  757 RMS= 0.93460E-03 Markov E=    -403.0858427     t=   424980.7
Qu     106569 E=     -403.0444361200 steps=  798 RMS= 0.82130E-03 Markov E=    -403.0858427     t=   424984.1
Qu     106570 E=     -374.9309762052 steps=  700 RMS= 0.88100E-03 Markov E=    -403.0444361     t=   424986.8
WARNING - Quench  106571  did not converge
Qu     106571 E=  1048103.1098041920 steps=10000 RMS=  12.189     Markov E=    -403.0444361     t=   425040.6
Qu     106572 E=     -403.0862333392 steps=  485 RMS= 0.85387E-03 Markov E=    -403.0444361     t=   425042.2
Qu     106573 E=     -398.1801704159 steps=  431 RMS= 0.91174E-03 Markov E=    -403.0862333     t=   425043.6
Qu     106574 E=     -395.3151943312 steps=  826 RMS= 0.48818E-03 Markov E=    -403.0862333     t=   425047.1
Qu     106575 E=     -403.0443954888 steps=  905 RMS= 0.80882E-03 Markov E=    -403.0862333     t=   425051.0
Qu     106576 E=     -403.0444193252 steps=  679 RMS= 0.97315E-03 Markov E=    -403.0443955     t=   425053.7
Qu     106577 E=     2976.3414957194 steps=  685 RMS= 0.78454E-03 Markov E=    -403.0444193     t=   425056.4
Qu     106578 E=     -402.0344860346 steps=  847 RMS= 0.88391E-03 Markov E=    -403.0444193     t=   425060.1
Qu     106579 E=     -401.8533624088 steps=  817 RMS= 0.60284E-03 Markov E=    -403.0444193     t=   425063.4
Qu     106580 E=     -403.0443834210 steps=  478 RMS= 0.90651E-03 Markov E=    -403.0444193     t=   425065.0
Qu     106581 E=     -393.9649984096 steps=  523 RMS= 0.90777E-03 Markov E=    -403.0443834     t=   425066.8
Qu     106582 E=     -402.9232311009 steps=  786 RMS= 0.68918E-03 Markov E=    -403.0443834     t=   425070.1
Qu     106583 E=     -385.0338068961 steps=  771 RMS= 0.94961E-03 Markov E=    -402.9232311     t=   425073.1
WARNING - Quench  106584  did not converge
Qu     106584 E=   598669.2171656275 steps=10000 RMS= 0.90880E-01 Markov E=    -402.9232311     t=   425128.5
Qu     106585 E=     -379.1983444306 steps=  547 RMS= 0.87557E-03 Markov E=    -402.9232311     t=   425130.5
Qu     106586 E=     -368.5914680138 steps=  686 RMS= 0.73321E-03 Markov E=    -402.9232311     t=   425133.2
Qu     106587 E=     -403.0444265785 steps=  538 RMS= 0.69266E-03 Markov E=    -402.9232311     t=   425135.1
Qu     106588 E=     -403.0443992450 steps=  720 RMS= 0.70328E-03 Markov E=    -403.0444266     t=   425138.0
Qu     106589 E=     -396.3476147748 steps=  609 RMS= 0.98929E-03 Markov E=    -403.0443992     t=   425140.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106590  did not converge
Qu     106590 E=     -394.3410648381 steps=  988 RMS=  1.8509     Markov E=    -403.0443992     t=   425144.7
Qu     106591 E=     -402.5267318170 steps=  733 RMS= 0.91663E-03 Markov E=    -403.0443992     t=   425147.7
Qu     106592 E=     -384.9242159716 steps=  589 RMS= 0.87720E-03 Markov E=    -402.5267318     t=   425149.7
Qu     106593 E=     -386.6048846392 steps=  794 RMS= 0.85553E-03 Markov E=    -402.5267318     t=   425153.0
WARNING - Quench  106594  did not converge
Qu     106594 E=  1068806.9471369160 steps=10000 RMS= 0.29840     Markov E=    -402.5267318     t=   425208.0
Qu     106595 E=     -401.5398529073 steps=  451 RMS= 0.74684E-03 Markov E=    -402.5267318     t=   425209.5
Qu     106596 E=     -381.2271796209 steps=  880 RMS= 0.98369E-03 Markov E=    -402.5267318     t=   425213.2
Qu     106597 E=     -382.3060163032 steps=  762 RMS= 0.79963E-03 Markov E=    -402.5267318     t=   425216.3
Qu     106598 E=     -389.5471364105 steps=  732 RMS= 0.85814E-03 Markov E=    -402.5267318     t=   425219.2
Qu     106599 E=     -403.0444321143 steps= 1313 RMS= 0.84679E-03 Markov E=    -402.5267318     t=   425225.2
Qu     106600 E=     -396.7252719450 steps=  771 RMS= 0.59559E-03 Markov E=    -403.0444321     t=   425228.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
WARNING - Quench  106601  did not converge
Qu     106601 E=  1341164.1008640870 steps=10000 RMS=  1.3505     Markov E=    -403.0444321     t=   425277.9
Qu     106602 E=     -402.5267547560 steps=  720 RMS= 0.68970E-03 Markov E=    -403.0444321     t=   425280.4
Qu     106603 E=     -398.4716785455 steps=  689 RMS= 0.93028E-03 Markov E=    -402.5267548     t=   425282.7
Qu     106604 E=     -385.0830478287 steps=  622 RMS= 0.92112E-03 Markov E=    -402.5267548     t=   425284.7
Qu     106605 E=     -398.8965820953 steps= 1175 RMS= 0.96072E-03 Markov E=    -402.5267548     t=   425289.0
Qu     106606 E=     -403.1121104891 steps=  787 RMS= 0.76827E-03 Markov E=    -402.5267548     t=   425291.7
Qu     106607 E=     -392.8672223650 steps=  750 RMS= 0.99863E-03 Markov E=    -403.1121105     t=   425294.3
Qu     106608 E=     -397.3080540928 steps=  878 RMS= 0.91304E-03 Markov E=    -403.1121105     t=   425297.4
Qu     106609 E=     -388.0895957343 steps=  624 RMS= 0.93423E-03 Markov E=    -403.1121105     t=   425299.4
Qu     106610 E=     -398.2572145489 steps=  766 RMS= 0.78836E-03 Markov E=    -403.1121105     t=   425302.6
Qu     106611 E=     -398.0385743302 steps=  698 RMS= 0.62423E-03 Markov E=    -403.1121105     t=   425305.3
Qu     106612 E=     -403.1043142236 steps=  588 RMS= 0.93672E-03 Markov E=    -403.1121105     t=   425307.6
Qu     106613 E=     -393.3595907104 steps=  516 RMS= 0.88463E-03 Markov E=    -403.1043142     t=   425309.4
Qu     106614 E=     -399.5581153165 steps=  611 RMS= 0.98291E-03 Markov E=    -403.1043142     t=   425311.6
WARNING - Quench  106615  did not converge
Qu     106615 E=   600917.7090413002 steps=10000 RMS=  2.0395     Markov E=    -403.1043142     t=   425362.6
Qu     106616 E=     -383.5343834896 steps=  889 RMS= 0.91821E-03 Markov E=    -403.1043142     t=   425365.8
Qu     106617 E=     -402.7163423273 steps=  534 RMS= 0.98275E-03 Markov E=    -403.1043142     t=   425367.4
Qu     106618 E=     -384.6006804663 steps=  496 RMS= 0.87348E-03 Markov E=    -402.7163423     t=   425368.9
Qu     106619 E=     -395.6017454943 steps=  433 RMS= 0.91527E-03 Markov E=    -402.7163423     t=   425370.1
Qu     106620 E=     -402.7163364093 steps=  486 RMS= 0.91583E-03 Markov E=    -402.7163423     t=   425371.5
Qu     106621 E=     -402.7208691065 steps=  617 RMS= 0.93904E-03 Markov E=    -402.7163364     t=   425373.5
Qu     106622 E=     -372.6675114873 steps= 1093 RMS= 0.76352E-03 Markov E=    -402.7208691     t=   425377.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106623  did not converge
Qu     106623 E=   149996.2497172051 steps= 4548 RMS= 0.10299E-02 Markov E=    -402.7208691     t=   425396.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106624  did not converge
Qu     106624 E=     -392.4644235699 steps=  992 RMS=  53.824     Markov E=    -402.7208691     t=   425399.9
Qu     106625 E=     -394.7466893271 steps=  789 RMS= 0.90049E-03 Markov E=    -402.7208691     t=   425402.6
Qu     106626 E=     -402.7163679370 steps= 1073 RMS= 0.95280E-03 Markov E=    -402.7208691     t=   425406.5
Qu     106627 E=     -397.9619770413 steps=  478 RMS= 0.95791E-03 Markov E=    -402.7163679     t=   425407.9
Qu     106628 E=     -377.0522759489 steps=  872 RMS= 0.68135E-03 Markov E=    -402.7163679     t=   425411.0
Qu     106629 E=     -391.6015955470 steps=  460 RMS= 0.63067E-03 Markov E=    -402.7163679     t=   425412.3
Qu     106630 E=     -381.1300555499 steps=  883 RMS= 0.75367E-03 Markov E=    -402.7163679     t=   425415.4
Qu     106631 E=     -395.4819676812 steps=  911 RMS= 0.97188E-03 Markov E=    -402.7163679     t=   425418.6
Qu     106632 E=     -387.0012981706 steps=  582 RMS= 0.99078E-03 Markov E=    -402.7163679     t=   425420.5
Qu     106633 E=     -396.7962277510 steps=  779 RMS= 0.89893E-03 Markov E=    -402.7163679     t=   425423.1
Qu     106634 E=     -394.8231388511 steps=  609 RMS= 0.83703E-03 Markov E=    -402.7163679     t=   425425.1
Qu     106635 E=     -397.6540657658 steps=  491 RMS= 0.98236E-03 Markov E=    -402.7163679     t=   425426.5
Qu     106636 E=     -387.5854076562 steps=  675 RMS= 0.73080E-03 Markov E=    -402.7163679     t=   425428.7
Qu     106637 E=     -382.7436690334 steps=  863 RMS= 0.88152E-03 Markov E=    -402.7163679     t=   425431.8
Qu     106638 E=     -392.8116184046 steps=  841 RMS= 0.78095E-03 Markov E=    -402.7163679     t=   425434.8
Qu     106639 E=     3312.9831822950 steps=  729 RMS= 0.89179E-03 Markov E=    -402.7163679     t=   425437.8
Qu     106640 E=     3278.4667702191 steps=  810 RMS= 0.91113E-03 Markov E=    -402.7163679     t=   425441.2
Qu     106641 E=     -402.7163303826 steps=  808 RMS= 0.92326E-03 Markov E=    -402.7163679     t=   425444.7
Qu     106642 E=     2991.3803644897 steps=  757 RMS= 0.99579E-03 Markov E=    -402.7163304     t=   425447.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106643  did not converge
Qu     106643 E=   600902.0923795052 steps= 8106 RMS= 0.31870E-02 Markov E=    -402.7163304     t=   425490.6
Qu     106644 E=     -375.1804612021 steps=  990 RMS= 0.98930E-03 Markov E=    -402.7163304     t=   425495.1
Qu     106645 E=     -402.7163329729 steps=  430 RMS= 0.87464E-03 Markov E=    -402.7163304     t=   425496.5
Qu     106646 E=     -398.1997776933 steps=  643 RMS= 0.73860E-03 Markov E=    -402.7163330     t=   425499.0
Qu     106647 E=     -402.7162914689 steps= 1245 RMS= 0.94575E-03 Markov E=    -402.7163330     t=   425504.4
Qu     106648 E=     -394.7472764467 steps=  531 RMS= 0.88015E-03 Markov E=    -402.7162915     t=   425506.3
Qu     106649 E=     -391.1099020658 steps=  868 RMS= 0.99951E-03 Markov E=    -402.7162915     t=   425510.0
Qu     106650 E=     -402.5531870704 steps=  909 RMS= 0.85391E-03 Markov E=    -402.7162915     t=   425513.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106651  did not converge
Qu     106651 E=     -402.1699003926 steps=  995 RMS= 0.51850     Markov E=    -402.5531871     t=   425518.3
Qu     106652 E=     -402.7166933528 steps=  673 RMS= 0.95302E-03 Markov E=    -402.1699004     t=   425521.0
Qu     106653 E=     -392.5108066090 steps=  456 RMS= 0.84134E-03 Markov E=    -402.7166934     t=   425522.6
Qu     106654 E=     -401.6291907575 steps=  783 RMS= 0.56598E-03 Markov E=    -402.7166934     t=   425525.2
Qu     106655 E=     3282.7264698254 steps=  665 RMS= 0.99634E-03 Markov E=    -401.6291908     t=   425527.4
WARNING - Quench  106656  did not converge
Qu     106656 E=   943206.6941778078 steps=10000 RMS=  3.5647     Markov E=    -401.6291908     t=   425571.4
Qu     106657 E=     -401.6208475282 steps=  769 RMS= 0.85507E-03 Markov E=    -401.6291908     t=   425574.6
Qu     106658 E=     -397.1465810854 steps=  755 RMS= 0.65230E-03 Markov E=    -401.6208475     t=   425577.7
Qu     106659 E=     -388.1199976454 steps= 1144 RMS= 0.89653E-03 Markov E=    -401.6208475     t=   425583.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106660  did not converge
Qu     106660 E=   600914.5433402783 steps= 5590 RMS= 0.10645E-01 Markov E=    -401.6208475     t=   425615.0
Qu     106661 E=     -400.1344267431 steps=  548 RMS= 0.98653E-03 Markov E=    -401.6208475     t=   425616.9
Qu     106662 E=     -396.8837152072 steps=  777 RMS= 0.92756E-03 Markov E=    -400.1344267     t=   425620.2
Qu     106663 E=     -394.3174700298 steps=  662 RMS= 0.83234E-03 Markov E=    -400.1344267     t=   425622.8
Qu     106664 E=     -394.2249572248 steps=  609 RMS= 0.97896E-03 Markov E=    -400.1344267     t=   425625.1
Qu     106665 E=     -383.3727834476 steps= 1010 RMS= 0.68487E-03 Markov E=    -400.1344267     t=   425629.5
Qu     106666 E=     -398.5870431912 steps=  757 RMS= 0.91066E-03 Markov E=    -400.1344267     t=   425632.6
Qu     106667 E=   145859.9443861652 steps= 8379 RMS= 0.87523E-03 Markov E=    -398.5870432     t=   425675.3
Qu     106668 E=     -389.8644249675 steps=  790 RMS= 0.68077E-03 Markov E=    -398.5870432     t=   425678.0
Qu     106669 E=     -387.7139076301 steps=  984 RMS= 0.80540E-03 Markov E=    -398.5870432     t=   425681.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106670  did not converge
Qu     106670 E=   560199.2538510569 steps= 5897 RMS= 0.23651E-02 Markov E=    -398.5870432     t=   425708.0
Qu     106671 E=     1202.0355009266 steps=  759 RMS= 0.67595E-03 Markov E=    -398.5870432     t=   425711.2
Qu     106672 E=     -398.5924662624 steps=  644 RMS= 0.94683E-03 Markov E=    -398.5870432     t=   425713.7
Qu     106673 E=     -382.2906359621 steps=  862 RMS= 0.83547E-03 Markov E=    -398.5924663     t=   425717.3
Qu     106674 E=     -392.7845762447 steps=  883 RMS= 0.70729E-03 Markov E=    -398.5924663     t=   425721.2
Qu     106675 E=     1924.8452660935 steps=  747 RMS= 0.73171E-03 Markov E=    -398.5924663     t=   425724.2
Qu     106676 E=     -398.5872334086 steps=  791 RMS= 0.90653E-03 Markov E=    -398.5924663     t=   425727.5
Qu     106677 E=     -398.5897332036 steps=  744 RMS= 0.66304E-03 Markov E=    -398.5872334     t=   425730.6
Qu     106678 E=     -391.2385287174 steps=  549 RMS= 0.90579E-03 Markov E=    -398.5897332     t=   425732.6
Qu     106679 E=     -398.4966465300 steps=  828 RMS= 0.91339E-03 Markov E=    -398.5897332     t=   425736.1
Qu     106680 E=     3309.9819546690 steps=  839 RMS= 0.68825E-03 Markov E=    -398.4966465     t=   425739.7
Qu     106681 E=     -394.9776107354 steps=  499 RMS= 0.97303E-03 Markov E=    -398.4966465     t=   425741.4
Qu     106682 E=     -390.9997598285 steps=  811 RMS= 0.73154E-03 Markov E=    -398.4966465     t=   425744.8
Qu     106683 E=     -397.0221351702 steps=  492 RMS= 0.99355E-03 Markov E=    -398.4966465     t=   425746.4
Qu     106684 E=     -398.5337887657 steps=  742 RMS= 0.85995E-03 Markov E=    -398.4966465     t=   425749.2
Qu     106685 E=     -385.1925176237 steps=  979 RMS= 0.36588E-03 Markov E=    -398.5337888     t=   425753.6
Qu     106686 E=     1568.2280894620 steps=  757 RMS= 0.99341E-03 Markov E=    -398.5337888     t=   425756.7
Qu     106687 E=     -392.8436989696 steps=  793 RMS= 0.81685E-03 Markov E=    -398.5337888     t=   425759.9
Qu     106688 E=     -389.7239854936 steps=  734 RMS= 0.85177E-03 Markov E=    -398.5337888     t=   425762.9
Qu     106689 E=     -393.3306052478 steps=  966 RMS= 0.86962E-03 Markov E=    -398.5337888     t=   425767.0
Qu     106690 E=   146696.0843659489 steps= 4051 RMS= 0.79134E-03 Markov E=    -398.5337888     t=   425789.0
Qu     106691 E=     -400.0381359736 steps=  635 RMS= 0.98548E-03 Markov E=    -398.5337888     t=   425791.5
Qu     106692 E=     -395.0869721891 steps=  619 RMS= 0.91682E-03 Markov E=    -400.0381360     t=   425793.6
Qu     106693 E=     3276.8371973334 steps=  842 RMS= 0.89591E-03 Markov E=    -400.0381360     t=   425796.5
Qu     106694 E=     -397.2761960625 steps=  645 RMS= 0.68380E-03 Markov E=    -400.0381360     t=   425798.6
Qu     106695 E=     -397.5921272388 steps= 1028 RMS= 0.50084E-03 Markov E=    -400.0381360     t=   425802.4
Qu     106696 E=     -382.5968683178 steps=  995 RMS= 0.79596E-03 Markov E=    -400.0381360     t=   425806.0
Qu     106697 E=     -401.6091531196 steps=  580 RMS= 0.95731E-03 Markov E=    -400.0381360     t=   425807.8
Qu     106698 E=     3312.7557260041 steps=  948 RMS= 0.57118E-03 Markov E=    -401.6091531     t=   425811.2
Qu     106699 E=     -396.0986157509 steps=  718 RMS= 0.87196E-03 Markov E=    -401.6091531     t=   425813.5
Qu     106700 E=     -401.5876379672 steps=  487 RMS= 0.99178E-03 Markov E=    -401.6091531     t=   425814.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     106701 E=     -387.3738004774 steps=  914 RMS= 0.90275E-03 Markov E=    -401.5876380     t=   425818.3
Qu     106702 E=     -388.4297972887 steps=  895 RMS= 0.74421E-03 Markov E=    -401.5876380     t=   425821.2
Qu     106703 E=     -377.2251183061 steps=  830 RMS= 0.59683E-03 Markov E=    -401.5876380     t=   425824.1
Qu     106704 E=     3270.0184984946 steps=  785 RMS= 0.61351E-03 Markov E=    -401.5876380     t=   425826.8
WARNING - Quench  106705  did not converge
Qu     106705 E=   947930.9854775431 steps=10000 RMS= 0.59659     Markov E=    -401.5876380     t=   425870.7
Qu     106706 E=     -401.6091475767 steps=  500 RMS= 0.98515E-03 Markov E=    -401.5876380     t=   425872.2
Qu     106707 E=     -401.6114597584 steps=  645 RMS= 0.78605E-03 Markov E=    -401.6091476     t=   425874.3
Qu     106708 E=     -391.4660660525 steps=  745 RMS= 0.91389E-03 Markov E=    -401.6114598     t=   425876.7
Qu     106709 E=     3269.8675713865 steps=  783 RMS= 0.74526E-03 Markov E=    -401.6114598     t=   425879.4
Qu     106710 E=     -387.3296157033 steps=  722 RMS= 0.45873E-03 Markov E=    -401.6114598     t=   425881.9
Qu     106711 E=     -403.4016740598 steps=  623 RMS= 0.92162E-03 Markov E=    -401.6114598     t=   425883.9
Qu     106712 E=     -394.5996577546 steps=  895 RMS= 0.87100E-03 Markov E=    -403.4016741     t=   425887.7
Qu     106713 E=     -390.8466727650 steps=  701 RMS= 0.99573E-03 Markov E=    -403.4016741     t=   425890.5
Qu     106714 E=     -397.0411908070 steps=  901 RMS= 0.93620E-03 Markov E=    -403.4016741     t=   425894.3
Qu     106715 E=     -398.3580130229 steps=  704 RMS= 0.95682E-03 Markov E=    -403.4016741     t=   425897.2
Qu     106716 E=     -394.7542756384 steps=  467 RMS= 0.84887E-03 Markov E=    -403.4016741     t=   425898.8
Qu     106717 E=     -398.3577093958 steps=  583 RMS= 0.70754E-03 Markov E=    -403.4016741     t=   425901.0
Qu     106718 E=     -399.7353932711 steps=  848 RMS= 0.90313E-03 Markov E=    -403.4016741     t=   425904.6
Qu     106719 E=     -404.4278023955 steps=  478 RMS= 0.81571E-03 Markov E=    -403.4016741     t=   425906.2
Qu     106720 E=     -407.0172762172 steps=  793 RMS= 0.92881E-03 Markov E=    -404.4278024     t=   425909.7
Qu     106721 E=     -407.0170508794 steps=  360 RMS= 0.97232E-03 Markov E=    -407.0172762     t=   425910.7
Qu     106722 E=     -407.0171963261 steps=  452 RMS= 0.97044E-03 Markov E=    -407.0170509     t=   425912.2
Qu     106723 E=     -398.7246308367 steps=  684 RMS= 0.99275E-03 Markov E=    -407.0171963     t=   425914.9
Qu     106724 E=     -394.7533532185 steps=  626 RMS= 0.95759E-03 Markov E=    -407.0171963     t=   425917.3
Qu     106725 E=     -400.9363190854 steps= 1142 RMS= 0.78001E-03 Markov E=    -407.0171963     t=   425922.4
Qu     106726 E=     -382.4050206544 steps=  959 RMS= 0.89742E-03 Markov E=    -407.0171963     t=   425926.6
Qu     106727 E=     -398.5271500628 steps=  875 RMS= 0.98823E-03 Markov E=    -407.0171963     t=   425929.6
Qu     106728 E=     -400.3235104398 steps=  547 RMS= 0.94620E-03 Markov E=    -407.0171963     t=   425931.3
Qu     106729 E=     -406.0695701851 steps=  735 RMS= 0.81884E-03 Markov E=    -407.0171963     t=   425933.8
Qu     106730 E=     -395.7705228207 steps=  898 RMS= 0.93568E-03 Markov E=    -407.0171963     t=   425936.9
Qu     106731 E=     -399.9543945356 steps=  967 RMS= 0.93620E-03 Markov E=    -407.0171963     t=   425940.3
Qu     106732 E=     -383.0100143385 steps= 1045 RMS= 0.67389E-03 Markov E=    -407.0171963     t=   425944.1
Qu     106733 E=     -402.6512870722 steps=  494 RMS= 0.97564E-03 Markov E=    -407.0171963     t=   425945.6
Qu     106734 E=     -407.0172589051 steps=  458 RMS= 0.98105E-03 Markov E=    -407.0171963     t=   425946.9
Qu     106735 E=     -390.6574145633 steps=  570 RMS= 0.91113E-03 Markov E=    -407.0172589     t=   425948.6
Qu     106736 E=     -398.3838855418 steps= 1055 RMS= 0.91980E-03 Markov E=    -407.0172589     t=   425952.5
Qu     106737 E=     -407.0287308017 steps=  499 RMS= 0.93016E-03 Markov E=    -407.0172589     t=   425954.0
Qu     106738 E=     -406.0851985292 steps=  650 RMS= 0.94842E-03 Markov E=    -407.0287308     t=   425956.1
Qu     106739 E=     -392.5167561680 steps=  572 RMS= 0.87018E-03 Markov E=    -406.0851985     t=   425957.8
Qu     106740 E=     -386.9928163375 steps=  700 RMS= 0.81126E-03 Markov E=    -406.0851985     t=   425960.1
Qu     106741 E=     -389.9698028705 steps=  532 RMS= 0.75033E-03 Markov E=    -406.0851985     t=   425961.8
Qu     106742 E=     -404.6527744689 steps=  595 RMS= 0.87299E-03 Markov E=    -406.0851985     t=   425963.7
Qu     106743 E=     -395.4016731592 steps=  658 RMS= 0.92975E-03 Markov E=    -406.0851985     t=   425965.7
Qu     106744 E=     -406.1028754972 steps=  587 RMS= 0.72164E-03 Markov E=    -406.0851985     t=   425967.6
Qu     106745 E=     -403.1243856737 steps=  707 RMS= 0.80834E-03 Markov E=    -406.1028755     t=   425970.0
Qu     106746 E=     2992.4852115852 steps=  669 RMS= 0.85017E-03 Markov E=    -406.1028755     t=   425972.1
Qu     106747 E=     -404.6255719750 steps=  766 RMS= 0.91774E-03 Markov E=    -406.1028755     t=   425974.7
Qu     106748 E=     -389.7971846195 steps=  592 RMS= 0.96458E-03 Markov E=    -404.6255720     t=   425976.5
Qu     106749 E=     2772.2907870884 steps=  913 RMS= 0.90724E-03 Markov E=    -404.6255720     t=   425979.8
Qu     106750 E=     -404.6191166376 steps=  588 RMS= 0.99552E-03 Markov E=    -404.6255720     t=   425981.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     106751 E=     -393.0618282637 steps=  514 RMS= 0.84649E-03 Markov E=    -404.6191166     t=   425983.2
Qu     106752 E=     -404.6787661754 steps=  834 RMS= 0.92573E-03 Markov E=    -404.6191166     t=   425986.0
Qu     106753 E=     -404.6186869836 steps=  672 RMS= 0.90399E-03 Markov E=    -404.6787662     t=   425988.2
Qu     106754 E=     -393.5571708541 steps=  446 RMS= 0.89893E-03 Markov E=    -404.6186870     t=   425989.5
Qu     106755 E=     -404.6206251351 steps=  628 RMS= 0.88957E-03 Markov E=    -404.6186870     t=   425991.5
Qu     106756 E=     -389.6462410178 steps=  706 RMS= 0.95043E-03 Markov E=    -404.6206251     t=   425993.8
Qu     106757 E=     -405.4828739681 steps=  503 RMS= 0.99257E-03 Markov E=    -404.6206251     t=   425995.3
Qu     106758 E=     -405.4828614488 steps=  619 RMS= 0.79365E-03 Markov E=    -405.4828740     t=   425997.3
Qu     106759 E=     -405.4846553319 steps=  682 RMS= 0.77047E-03 Markov E=    -405.4828614     t=   425999.5
Qu     106760 E=     -405.4828591554 steps=  571 RMS= 0.87784E-03 Markov E=    -405.4846553     t=   426001.3
Qu     106761 E=     2966.5287590832 steps=  645 RMS= 0.85603E-03 Markov E=    -405.4828592     t=   426003.5
Qu     106762 E=     -370.2142138779 steps=  735 RMS= 0.99589E-03 Markov E=    -405.4828592     t=   426006.0
Qu     106763 E=     -405.4828562153 steps=  502 RMS= 0.88166E-03 Markov E=    -405.4828592     t=   426007.5
Qu     106764 E=     -398.9223268742 steps=  535 RMS= 0.99478E-03 Markov E=    -405.4828562     t=   426009.1
Qu     106765 E=     -401.7980230830 steps=  549 RMS= 0.80419E-03 Markov E=    -405.4828562     t=   426010.8
Qu     106766 E=     -400.0141342197 steps=  615 RMS= 0.72981E-03 Markov E=    -405.4828562     t=   426012.7
Qu     106767 E=     -405.4949554007 steps=  712 RMS= 0.94268E-03 Markov E=    -405.4828562     t=   426015.1
Qu     106768 E=     -394.7327574608 steps=  566 RMS= 0.73577E-03 Markov E=    -405.4949554     t=   426016.7
Qu     106769 E=     -405.4828479651 steps=  492 RMS= 0.92781E-03 Markov E=    -405.4949554     t=   426018.2
Qu     106770 E=     -378.7961691642 steps=  802 RMS= 0.78053E-03 Markov E=    -405.4828480     t=   426021.5
Qu     106771 E=     -395.8523585202 steps=  705 RMS= 0.99721E-03 Markov E=    -405.4828480     t=   426024.5
Qu     106772 E=     -405.4842343726 steps=  595 RMS= 0.89246E-03 Markov E=    -405.4828480     t=   426026.7
Qu     106773 E=     -405.4828469071 steps=  657 RMS= 0.93226E-03 Markov E=    -405.4842344     t=   426029.3
Qu     106774 E=     -405.4828466759 steps=  407 RMS= 0.81799E-03 Markov E=    -405.4828469     t=   426030.5
Qu     106775 E=     -405.4834519738 steps=  561 RMS= 0.89170E-03 Markov E=    -405.4828467     t=   426032.6
Qu     106776 E=     -405.4828191827 steps=  389 RMS= 0.94587E-03 Markov E=    -405.4834520     t=   426033.7
Qu     106777 E=     -405.5004741663 steps=  439 RMS= 0.99854E-03 Markov E=    -405.4828192     t=   426035.1
Qu     106778 E=     -400.5252746351 steps=  813 RMS= 0.98997E-03 Markov E=    -405.5004742     t=   426038.4
Qu     106779 E=     -405.4828677345 steps=  642 RMS= 0.89124E-03 Markov E=    -405.5004742     t=   426040.9
Qu     106780 E=     -404.5993606697 steps=  531 RMS= 0.83167E-03 Markov E=    -405.4828677     t=   426042.7
Qu     106781 E=     -403.6258675087 steps=  800 RMS= 0.81980E-03 Markov E=    -404.5993607     t=   426046.0
Qu     106782 E=     -399.8064317185 steps=  946 RMS= 0.79286E-03 Markov E=    -403.6258675     t=   426049.8
Qu     106783 E=     -402.0666264968 steps=  904 RMS= 0.75927E-03 Markov E=    -403.6258675     t=   426053.6
Qu     106784 E=     -402.1786929304 steps=  936 RMS= 0.92880E-03 Markov E=    -402.0666265     t=   426057.7
Qu     106785 E=     -397.9991224578 steps=  646 RMS= 0.98727E-03 Markov E=    -402.1786929     t=   426060.2
Qu     106786 E=     -396.9685291272 steps=  840 RMS= 0.96727E-03 Markov E=    -402.1786929     t=   426063.6
Qu     106787 E=     -401.7780170700 steps=  778 RMS= 0.91482E-03 Markov E=    -402.1786929     t=   426066.3
Qu     106788 E=     -396.1785848575 steps=  567 RMS= 0.92476E-03 Markov E=    -401.7780171     t=   426068.0
Qu     106789 E=     3270.4794872171 steps=  627 RMS= 0.94645E-03 Markov E=    -401.7780171     t=   426070.0
Qu     106790 E=     -391.6092544242 steps=  646 RMS= 0.82431E-03 Markov E=    -401.7780171     t=   426072.1
Qu     106791 E=     -396.0500848698 steps=  517 RMS= 0.94811E-03 Markov E=    -401.7780171     t=   426073.6
Qu     106792 E=     -401.1099657085 steps=  440 RMS= 0.79954E-03 Markov E=    -401.7780171     t=   426074.9
Qu     106793 E=     -402.1818062053 steps=  678 RMS= 0.87792E-03 Markov E=    -401.7780171     t=   426077.1
Qu     106794 E=     -393.2828130503 steps=  495 RMS= 0.94423E-03 Markov E=    -402.1818062     t=   426078.6
Qu     106795 E=     -401.5993355125 steps=  746 RMS= 0.93561E-03 Markov E=    -402.1818062     t=   426081.1
Qu     106796 E=     -401.5865761344 steps=  548 RMS= 0.79673E-03 Markov E=    -401.5993355     t=   426082.7
Qu     106797 E=     -402.1787519571 steps= 1272 RMS= 0.79509E-03 Markov E=    -401.5865761     t=   426087.3
Qu     106798 E=     -399.8336312182 steps=  607 RMS= 0.77275E-03 Markov E=    -402.1787520     t=   426089.2
Qu     106799 E=     -401.0443723685 steps=  639 RMS= 0.82962E-03 Markov E=    -399.8336312     t=   426091.3
Qu     106800 E=     2103.8068115616 steps=  943 RMS= 0.96123E-03 Markov E=    -401.0443724     t=   426094.6
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     106801 E=     -399.1333661549 steps=  928 RMS= 0.87507E-03 Markov E=    -401.0443724     t=   426098.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106802  did not converge
Qu     106802 E=     -396.0472862841 steps=  985 RMS= 0.47448E-01 Markov E=    -399.1333662     t=   426101.5
Qu     106803 E=     -398.2157136198 steps=  918 RMS= 0.58619E-03 Markov E=    -399.1333662     t=   426104.7
Qu     106804 E=   147707.2866494119 steps= 5050 RMS= 0.64786E-03 Markov E=    -398.2157136     t=   426126.3
Qu     106805 E=     3266.1110585160 steps=  935 RMS= 0.98962E-03 Markov E=    -398.2157136     t=   426129.6
Qu     106806 E=     -386.5664012193 steps=  779 RMS= 0.96529E-03 Markov E=    -398.2157136     t=   426132.3
Qu     106807 E=     -381.5342029958 steps=  837 RMS= 0.76248E-03 Markov E=    -398.2157136     t=   426135.1
Qu     106808 E=     -400.2695324119 steps=  419 RMS= 0.90509E-03 Markov E=    -398.2157136     t=   426136.3
Qu     106809 E=     -391.5538654525 steps=  849 RMS= 0.93698E-03 Markov E=    -400.2695324     t=   426139.3
Qu     106810 E=     -395.2605378816 steps=  606 RMS= 0.81379E-03 Markov E=    -400.2695324     t=   426141.3
Qu     106811 E=     1933.3245362706 steps= 1176 RMS= 0.91236E-03 Markov E=    -400.2695324     t=   426145.8
Qu     106812 E=     -385.2541238400 steps=  821 RMS= 0.94532E-03 Markov E=    -400.2695324     t=   426148.7
Qu     106813 E=     -378.9514008101 steps=  690 RMS= 0.94603E-03 Markov E=    -400.2695324     t=   426151.0
Qu     106814 E=     -393.9983679026 steps=  610 RMS= 0.83718E-03 Markov E=    -400.2695324     t=   426153.0
Qu     106815 E=     -389.7349025782 steps=  441 RMS= 0.64705E-03 Markov E=    -400.2695324     t=   426154.3
Qu     106816 E=     -370.8506801665 steps=  776 RMS= 0.88379E-03 Markov E=    -400.2695324     t=   426157.6
Qu     106817 E=     -400.2809928334 steps=  782 RMS= 0.90076E-03 Markov E=    -400.2695324     t=   426160.8
Qu     106818 E=     -402.7519157872 steps=  461 RMS= 0.96905E-03 Markov E=    -400.2809928     t=   426162.3
Qu     106819 E=     3306.2019486234 steps= 1240 RMS= 0.81411E-03 Markov E=    -402.7519158     t=   426168.2
Qu     106820 E=     -399.7362505998 steps= 1143 RMS= 0.91672E-03 Markov E=    -402.7519158     t=   426173.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106821  did not converge
Qu     106821 E=   391328.0197893264 steps= 9187 RMS= 0.28608E-02 Markov E=    -399.7362506     t=   426218.0
Qu     106822 E=     2966.2836803885 steps=  685 RMS= 0.77908E-03 Markov E=    -399.7362506     t=   426220.3
Qu     106823 E=     -401.8394655113 steps= 1161 RMS= 0.81374E-03 Markov E=    -399.7362506     t=   426224.5
Qu     106824 E=     -402.7519139972 steps=  668 RMS= 0.94277E-03 Markov E=    -401.8394655     t=   426226.8
Qu     106825 E=     -391.0809923432 steps=  722 RMS= 0.87749E-03 Markov E=    -402.7519140     t=   426229.2
Qu     106826 E=     -402.7519578537 steps=  403 RMS= 0.88203E-03 Markov E=    -402.7519140     t=   426230.3
Qu     106827 E=     -397.7896273973 steps=  707 RMS= 0.61634E-03 Markov E=    -402.7519579     t=   426232.7
Qu     106828 E=     -402.7519280860 steps=  402 RMS= 0.76189E-03 Markov E=    -402.7519579     t=   426233.8
Qu     106829 E=     -392.3768756658 steps=  443 RMS= 0.93651E-03 Markov E=    -402.7519281     t=   426235.1
Qu     106830 E=     -387.2094598974 steps=  893 RMS= 0.73183E-03 Markov E=    -402.7519281     t=   426238.1
Qu     106831 E=     -401.8588611112 steps=  727 RMS= 0.72018E-03 Markov E=    -402.7519281     t=   426240.5
Qu     106832 E=     -382.5465464167 steps=  845 RMS= 0.82903E-03 Markov E=    -401.8588611     t=   426243.3
Qu     106833 E=     -402.7519630860 steps=  634 RMS= 0.98642E-03 Markov E=    -401.8588611     t=   426245.9
Qu     106834 E=     -383.7529710488 steps=  778 RMS= 0.93907E-03 Markov E=    -402.7519631     t=   426249.1
Qu     106835 E=     -394.3743185964 steps=  746 RMS= 0.85718E-03 Markov E=    -402.7519631     t=   426252.2
Qu     106836 E=     -401.0788682455 steps=  752 RMS= 0.98616E-03 Markov E=    -402.7519631     t=   426255.3
Qu     106837 E=     -398.5850099227 steps=  495 RMS= 0.94742E-03 Markov E=    -402.7519631     t=   426257.0
Qu     106838 E=     -387.5287141278 steps=  836 RMS= 0.85906E-03 Markov E=    -398.5850099     t=   426260.4
Qu     106839 E=     -402.1258167240 steps=  776 RMS= 0.87586E-03 Markov E=    -398.5850099     t=   426263.7
Qu     106840 E=     -401.9469976500 steps=  713 RMS= 0.96895E-03 Markov E=    -402.1258167     t=   426266.7
WARNING - Quench  106841  did not converge
Qu     106841 E=  1070601.1548247410 steps=10000 RMS=  2.2676     Markov E=    -401.9469977     t=   426315.4
Qu     106842 E=     -394.1881672145 steps=  780 RMS= 0.66986E-03 Markov E=    -401.9469977     t=   426318.0
Qu     106843 E=     -397.0288536624 steps=  660 RMS= 0.86119E-03 Markov E=    -401.9469977     t=   426320.3
Qu     106844 E=     -397.9131269750 steps=  606 RMS= 0.92882E-03 Markov E=    -401.9469977     t=   426322.3
Qu     106845 E=     -393.7233514123 steps=  936 RMS= 0.88544E-03 Markov E=    -401.9469977     t=   426325.5
Qu     106846 E=     -392.0352548859 steps=  806 RMS= 0.70865E-03 Markov E=    -401.9469977     t=   426328.4
Qu     106847 E=     -384.4694426765 steps=  728 RMS= 0.79195E-03 Markov E=    -401.9469977     t=   426330.7
Qu     106848 E=     -393.9225921381 steps=  927 RMS= 0.83760E-03 Markov E=    -401.9469977     t=   426333.9
Qu     106849 E=     -400.3292814414 steps=  479 RMS= 0.94920E-03 Markov E=    -401.9469977     t=   426335.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106850  did not converge
Qu     106850 E=  1697925.0890285690 steps= 6683 RMS= 0.23261E-01 Markov E=    -401.9469977     t=   426373.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106851  did not converge
Qu     106851 E=   748885.6672677102 steps= 8626 RMS= 0.37061E-02 Markov E=    -401.9469977     t=   426412.5
Qu     106852 E=     -383.5604458075 steps=  522 RMS= 0.98365E-03 Markov E=    -401.9469977     t=   426414.1
Qu     106853 E=     -386.0783893878 steps=  573 RMS= 0.97209E-03 Markov E=    -401.9469977     t=   426415.8
Qu     106854 E=     -393.6798419244 steps=  546 RMS= 0.76609E-03 Markov E=    -401.9469977     t=   426417.5
Qu     106855 E=     -401.6568481029 steps=  797 RMS= 0.98825E-03 Markov E=    -401.9469977     t=   426420.3
Qu     106856 E=     -401.6568584930 steps=  383 RMS= 0.89538E-03 Markov E=    -401.6568481     t=   426421.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106857  did not converge
Qu     106857 E=   416706.5491713874 steps= 4516 RMS= 0.23298E-02 Markov E=    -401.6568585     t=   426441.1
Qu     106858 E=     -398.4651853951 steps=  806 RMS= 0.96962E-03 Markov E=    -401.6568585     t=   426444.0
Qu     106859 E=     -396.0742904994 steps=  627 RMS= 0.88934E-03 Markov E=    -401.6568585     t=   426446.0
Qu     106860 E=     -394.9232860966 steps=  812 RMS= 0.97485E-03 Markov E=    -401.6568585     t=   426448.8
Qu     106861 E=     -393.4101049260 steps=  789 RMS= 0.99054E-03 Markov E=    -401.6568585     t=   426451.5
Qu     106862 E=     -381.0072026014 steps=  614 RMS= 0.90218E-03 Markov E=    -401.6568585     t=   426453.4
Qu     106863 E=     -400.9112922200 steps=  527 RMS= 0.90299E-03 Markov E=    -401.6568585     t=   426455.1
WARNING - Quench  106864  did not converge
Qu     106864 E=  1007810.2987092020 steps=10000 RMS=  5.2054     Markov E=    -400.9112922     t=   426499.6
Qu     106865 E=     -397.5695148918 steps=  559 RMS= 0.85106E-03 Markov E=    -400.9112922     t=   426501.3
Qu     106866 E=     -401.7296488406 steps=  392 RMS= 0.78118E-03 Markov E=    -400.9112922     t=   426502.4
Qu     106867 E=     -401.6568233915 steps=  474 RMS= 0.89174E-03 Markov E=    -401.7296488     t=   426503.8
Qu     106868 E=     -395.1750165803 steps=  968 RMS= 0.62947E-03 Markov E=    -401.6568234     t=   426507.2
Qu     106869 E=     -402.3177881712 steps=  895 RMS= 0.96124E-03 Markov E=    -401.6568234     t=   426510.3
Qu     106870 E=     -401.6793594918 steps=  843 RMS= 0.96117E-03 Markov E=    -402.3177882     t=   426513.2
Qu     106871 E=     -394.2753596055 steps=  849 RMS= 0.59869E-03 Markov E=    -401.6793595     t=   426516.2
Qu     106872 E=     -396.6164058218 steps=  465 RMS= 0.87039E-03 Markov E=    -401.6793595     t=   426517.6
Qu     106873 E=     -390.5947097162 steps=  546 RMS= 0.93772E-03 Markov E=    -401.6793595     t=   426519.3
Qu     106874 E=     -400.9168159312 steps=  616 RMS= 0.99513E-03 Markov E=    -401.6793595     t=   426521.2
Qu     106875 E=     -400.3344655841 steps=  556 RMS= 0.95946E-03 Markov E=    -400.9168159     t=   426522.9
Qu     106876 E=     -389.6731990915 steps=  898 RMS= 0.93752E-03 Markov E=    -400.3344656     t=   426526.1
WARNING - Quench  106877  did not converge
Qu     106877 E=  1007810.0451408610 steps=10000 RMS=  2.1537     Markov E=    -400.3344656     t=   426571.6
Qu     106878 E=     -398.0938624461 steps=  535 RMS= 0.92220E-03 Markov E=    -400.3344656     t=   426573.5
Qu     106879 E=     -395.0292077527 steps=  498 RMS= 0.70047E-03 Markov E=    -400.3344656     t=   426575.2
Qu     106880 E=     -387.8370672348 steps=  867 RMS= 0.57381E-03 Markov E=    -400.3344656     t=   426578.9
Qu     106881 E=     -392.9392522646 steps=  936 RMS= 0.89463E-03 Markov E=    -400.3344656     t=   426582.8
Qu     106882 E=     3286.0885547462 steps=  698 RMS= 0.93294E-03 Markov E=    -400.3344656     t=   426585.6
Qu     106883 E=     -396.4373916727 steps=  412 RMS= 0.95589E-03 Markov E=    -400.3344656     t=   426586.9
Qu     106884 E=     -402.2769335082 steps=  708 RMS= 0.72796E-03 Markov E=    -400.3344656     t=   426589.7
Qu     106885 E=     -397.7774358481 steps=  753 RMS= 0.74311E-03 Markov E=    -402.2769335     t=   426592.9
Qu     106886 E=     -401.6567925454 steps=  526 RMS= 0.85126E-03 Markov E=    -402.2769335     t=   426594.8
Qu     106887 E=     -395.9877003369 steps=  641 RMS= 0.98863E-03 Markov E=    -401.6567925     t=   426597.3
Qu     106888 E=     -402.0385820258 steps=  536 RMS= 0.89025E-03 Markov E=    -401.6567925     t=   426599.2
Qu     106889 E=     -402.0385842061 steps=  471 RMS= 0.95352E-03 Markov E=    -402.0385820     t=   426600.8
Qu     106890 E=     -398.7501227488 steps=  616 RMS= 0.94025E-03 Markov E=    -402.0385842     t=   426603.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106891  did not converge
Qu     106891 E=  1012991.3643603700 steps= 9175 RMS= 0.13592E-01 Markov E=    -402.0385842     t=   426653.9
Qu     106892 E=     -401.9590950339 steps=  490 RMS= 0.97126E-03 Markov E=    -402.0385842     t=   426655.4
Qu     106893 E=     -398.2418940600 steps=  765 RMS= 0.73965E-03 Markov E=    -401.9590950     t=   426658.0
Qu     106894 E=     -402.2657447788 steps=  852 RMS= 0.73595E-03 Markov E=    -401.9590950     t=   426661.1
Qu     106895 E=     -395.0329546545 steps=  549 RMS= 0.90650E-03 Markov E=    -402.2657448     t=   426662.7
Qu     106896 E=     -392.0656756253 steps=  625 RMS= 0.62499E-03 Markov E=    -402.2657448     t=   426664.8
Qu     106897 E=     -388.2658229248 steps=  692 RMS= 0.70585E-03 Markov E=    -402.2657448     t=   426667.0
Qu     106898 E=   147517.1341363920 steps= 5087 RMS= 0.66598E-03 Markov E=    -402.2657448     t=   426689.0
Qu     106899 E=     -398.8579009007 steps=  510 RMS= 0.95450E-03 Markov E=    -402.2657448     t=   426690.6
Qu     106900 E=     -391.3910131364 steps= 1097 RMS= 0.68687E-03 Markov E=    -402.2657448     t=   426694.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     106901 E=     -390.7854022170 steps=  869 RMS= 0.72247E-03 Markov E=    -402.2657448     t=   426697.7
Qu     106902 E=     -391.9872120815 steps=  601 RMS= 0.89113E-03 Markov E=    -402.2657448     t=   426699.6
Qu     106903 E=     -392.7028886921 steps=  487 RMS= 0.99114E-03 Markov E=    -402.2657448     t=   426701.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106904  did not converge
Qu     106904 E=   402630.6650488496 steps= 6644 RMS= 0.20125E-02 Markov E=    -402.2657448     t=   426731.3
Qu     106905 E=     -402.0385796565 steps=  673 RMS= 0.95572E-03 Markov E=    -402.2657448     t=   426733.5
Qu     106906 E=     -381.4401248086 steps=  826 RMS= 0.99682E-03 Markov E=    -402.0385797     t=   426736.5
Qu     106907 E=     2922.7583119215 steps=  619 RMS= 0.82416E-03 Markov E=    -402.0385797     t=   426738.5
Qu     106908 E=     -401.9590969153 steps=  425 RMS= 0.55559E-03 Markov E=    -402.0385797     t=   426739.9
Qu     106909 E=     -400.1086861497 steps=  525 RMS= 0.98611E-03 Markov E=    -401.9590969     t=   426741.8
Qu     106910 E=     -394.5250042198 steps=  559 RMS= 0.93131E-03 Markov E=    -401.9590969     t=   426743.8
Qu     106911 E=     -402.1036125414 steps=  428 RMS= 0.93287E-03 Markov E=    -401.9590969     t=   426745.2
WARNING - Quench  106912  did not converge
Qu     106912 E=   602143.3010929053 steps=10000 RMS= 0.83727     Markov E=    -402.1036125     t=   426797.7
Qu     106913 E=     -401.0350355073 steps=  430 RMS= 0.85557E-03 Markov E=    -402.1036125     t=   426798.9
Qu     106914 E=     -400.2300354207 steps=  632 RMS= 0.89622E-03 Markov E=    -402.1036125     t=   426801.0
Qu     106915 E=     -396.1760102564 steps=  920 RMS= 0.53290E-03 Markov E=    -402.1036125     t=   426804.2
Qu     106916 E=     -402.7233103112 steps=  406 RMS= 0.91205E-03 Markov E=    -402.1036125     t=   426805.3
Qu     106917 E=     -396.2206191339 steps=  466 RMS= 0.80588E-03 Markov E=    -402.7233103     t=   426806.7
Qu     106918 E=     -402.6743497122 steps=  718 RMS= 0.85845E-03 Markov E=    -402.7233103     t=   426809.2
Qu     106919 E=     -401.1516479661 steps=  430 RMS= 0.87191E-03 Markov E=    -402.6743497     t=   426810.4
Qu     106920 E=     -402.6744396447 steps=  443 RMS= 0.95998E-03 Markov E=    -402.6743497     t=   426811.6
Qu     106921 E=     -396.7703558563 steps=  698 RMS= 0.58335E-03 Markov E=    -402.6744396     t=   426813.9
Qu     106922 E=     -398.1618834995 steps=  692 RMS= 0.93547E-03 Markov E=    -402.6744396     t=   426816.2
Qu     106923 E=     -397.3879708550 steps=  758 RMS= 0.64702E-03 Markov E=    -402.6744396     t=   426818.8
Qu     106924 E=     -398.9605170203 steps=  570 RMS= 0.94567E-03 Markov E=    -402.6744396     t=   426820.6
Qu     106925 E=     -397.4683455725 steps=  611 RMS= 0.85853E-03 Markov E=    -402.6744396     t=   426822.6
Qu     106926 E=     -399.4559222272 steps=  407 RMS= 0.92032E-03 Markov E=    -402.6744396     t=   426823.8
Qu     106927 E=     -391.4830217657 steps=  562 RMS= 0.89728E-03 Markov E=    -399.4559222     t=   426825.5
Qu     106928 E=     -397.2425094716 steps=  556 RMS= 0.82573E-03 Markov E=    -399.4559222     t=   426827.2
Qu     106929 E=     -400.7938376968 steps=  433 RMS= 0.87925E-03 Markov E=    -399.4559222     t=   426828.5
Qu     106930 E=     -400.7938633104 steps=  583 RMS= 0.99856E-03 Markov E=    -400.7938377     t=   426830.4
Qu     106931 E=     -394.2860582103 steps=  845 RMS= 0.75657E-03 Markov E=    -400.7938633     t=   426833.3
Qu     106932 E=     -401.9672783149 steps=  498 RMS= 0.96416E-03 Markov E=    -400.7938633     t=   426834.8
Qu     106933 E=     -392.1798044448 steps=  417 RMS= 0.90835E-03 Markov E=    -401.9672783     t=   426835.9
Qu     106934 E=     -403.9875926181 steps=  606 RMS= 0.77140E-03 Markov E=    -401.9672783     t=   426837.9
Qu     106935 E=     -401.2949042404 steps=  727 RMS= 0.99938E-03 Markov E=    -403.9875926     t=   426840.4
WARNING - Quench  106936  did not converge
Qu     106936 E=  1755530.4338214660 steps=10000 RMS=  10.973     Markov E=    -403.9875926     t=   426883.4
Qu     106937 E=     -391.3043790182 steps=  983 RMS= 0.78944E-03 Markov E=    -403.9875926     t=   426887.7
Qu     106938 E=     -400.2415120123 steps=  533 RMS= 0.72898E-03 Markov E=    -403.9875926     t=   426889.7
Qu     106939 E=     -403.2807293642 steps=  471 RMS= 0.90372E-03 Markov E=    -403.9875926     t=   426891.3
Qu     106940 E=     -393.8368156928 steps=  520 RMS= 0.96644E-03 Markov E=    -403.2807294     t=   426893.2
Qu     106941 E=     -405.6221645005 steps=  696 RMS= 0.69552E-03 Markov E=    -403.2807294     t=   426896.0
Qu     106942 E=     2092.7314448801 steps=  668 RMS= 0.93163E-03 Markov E=    -405.6221645     t=   426898.7
Qu     106943 E=     -386.8395009888 steps=  655 RMS= 0.92800E-03 Markov E=    -405.6221645     t=   426901.2
Qu     106944 E=     -395.2028941866 steps=  488 RMS= 0.83587E-03 Markov E=    -405.6221645     t=   426902.9
Qu     106945 E=     -395.5947260149 steps=  585 RMS= 0.95197E-03 Markov E=    -405.6221645     t=   426905.1
Qu     106946 E=     -396.9927147831 steps=  472 RMS= 0.97263E-03 Markov E=    -405.6221645     t=   426906.7
Qu     106947 E=     -403.7347614210 steps=  674 RMS= 0.90003E-03 Markov E=    -405.6221645     t=   426909.4
Qu     106948 E=     -403.7353430109 steps=  388 RMS= 0.99096E-03 Markov E=    -403.7347614     t=   426910.5
Qu     106949 E=     -395.0630865835 steps=  401 RMS= 0.98664E-03 Markov E=    -403.7353430     t=   426911.8
Qu     106950 E=     -384.0147975301 steps= 1028 RMS= 0.95043E-03 Markov E=    -403.7353430     t=   426916.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     106951 E=     -398.0621114920 steps=  496 RMS= 0.92050E-03 Markov E=    -403.7353430     t=   426917.9
Qu     106952 E=     -398.0620677685 steps=  462 RMS= 0.95446E-03 Markov E=    -403.7353430     t=   426919.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106953  did not converge
Qu     106953 E=     -390.9976911747 steps=  990 RMS= 0.59045E-02 Markov E=    -403.7353430     t=   426923.7
Qu     106954 E=     -391.4953872791 steps=  628 RMS= 0.84825E-03 Markov E=    -403.7353430     t=   426926.0
Qu     106955 E=     -400.0320515074 steps=  575 RMS= 0.95434E-03 Markov E=    -403.7353430     t=   426928.2
Qu     106956 E=     -399.7095584484 steps=  464 RMS= 0.87683E-03 Markov E=    -403.7353430     t=   426929.7
Qu     106957 E=     3281.1491538503 steps=  840 RMS= 0.64218E-03 Markov E=    -403.7353430     t=   426933.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106958  did not converge
Qu     106958 E=  1158160.0772996910 steps=  282 RMS=  167.00     Markov E=    -403.7353430     t=   426934.6
Qu     106959 E=     -403.7347626939 steps=  454 RMS= 0.76495E-03 Markov E=    -403.7353430     t=   426936.1
Qu     106960 E=     -402.4561238651 steps=  503 RMS= 0.88385E-03 Markov E=    -403.7347627     t=   426937.9
Qu     106961 E=     -388.0072453553 steps=  734 RMS= 0.96144E-03 Markov E=    -402.4561239     t=   426940.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106962  did not converge
Qu     106962 E=     -387.4390630700 steps=  993 RMS= 0.13694     Markov E=    -402.4561239     t=   426945.2
Qu     106963 E=     2981.8778331216 steps=  940 RMS= 0.88594E-03 Markov E=    -402.4561239     t=   426949.2
Qu     106964 E=     -402.4561363982 steps=  439 RMS= 0.80880E-03 Markov E=    -402.4561239     t=   426950.6
Qu     106965 E=     -393.3442096084 steps=  571 RMS= 0.99093E-03 Markov E=    -402.4561364     t=   426952.7
Qu     106966 E=     -393.1860695591 steps=  776 RMS= 0.84347E-03 Markov E=    -402.4561364     t=   426956.1
Qu     106967 E=     -402.4561127707 steps=  468 RMS= 0.97610E-03 Markov E=    -402.4561364     t=   426957.6
Qu     106968 E=     -402.4561240480 steps=  394 RMS= 0.87369E-03 Markov E=    -402.4561128     t=   426958.8
Qu     106969 E=     -402.4561163408 steps=  729 RMS= 0.98281E-03 Markov E=    -402.4561240     t=   426961.9
Qu     106970 E=     -376.3529052161 steps=  923 RMS= 0.79383E-03 Markov E=    -402.4561163     t=   426965.1
Qu     106971 E=     -391.1593614718 steps=  964 RMS= 0.93404E-03 Markov E=    -402.4561163     t=   426969.4
Qu     106972 E=     -402.4561249764 steps=  466 RMS= 0.92159E-03 Markov E=    -402.4561163     t=   426971.0
Qu     106973 E=     -402.4561122896 steps=  499 RMS= 0.82736E-03 Markov E=    -402.4561250     t=   426972.7
Qu     106974 E=     -381.6841077604 steps=  811 RMS= 0.73638E-03 Markov E=    -402.4561123     t=   426976.0
Qu     106975 E=     -391.6378525449 steps=  565 RMS= 0.84113E-03 Markov E=    -402.4561123     t=   426978.1
WARNING - Quench  106976  did not converge
Qu     106976 E=  1550164.8047440230 steps=10000 RMS=  3.7969     Markov E=    -402.4561123     t=   427026.8
Qu     106977 E=     -386.3066400003 steps=  595 RMS= 0.96646E-03 Markov E=    -402.4561123     t=   427028.6
Qu     106978 E=     -402.4561175361 steps=  460 RMS= 0.97990E-03 Markov E=    -402.4561123     t=   427030.0
Qu     106979 E=     -402.4561270075 steps=  716 RMS= 0.86344E-03 Markov E=    -402.4561175     t=   427032.4
Qu     106980 E=     -389.6678668732 steps=  913 RMS= 0.83202E-03 Markov E=    -402.4561270     t=   427035.7
WARNING - Quench  106981  did not converge
Qu     106981 E=  1621350.7519702150 steps=10000 RMS=  3.5060     Markov E=    -402.4561270     t=   427080.7
Qu     106982 E=     -391.0239975649 steps=  537 RMS= 0.85171E-03 Markov E=    -402.4561270     t=   427082.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  106983  did not converge
Qu     106983 E=     -395.2685249615 steps=  989 RMS= 0.52285E-02 Markov E=    -402.4561270     t=   427086.0
Qu     106984 E=     -396.2672746552 steps=  409 RMS= 0.92177E-03 Markov E=    -402.4561270     t=   427087.1
Qu     106985 E=     -402.4561481838 steps=  978 RMS= 0.74429E-03 Markov E=    -402.4561270     t=   427090.7
Qu     106986 E=     -386.2365147873 steps=  692 RMS= 0.96527E-03 Markov E=    -402.4561482     t=   427093.1
Qu     106987 E=     -371.0795538109 steps=  803 RMS= 0.91322E-03 Markov E=    -402.4561482     t=   427095.6
WARNING - Quench  106988  did not converge
Qu     106988 E=   940060.9973568303 steps=10000 RMS=  3.5737     Markov E=    -402.4561482     t=   427139.1
Qu     106989 E=     -402.4561236622 steps=  571 RMS= 0.98765E-03 Markov E=    -402.4561482     t=   427140.9
Qu     106990 E=     -402.4561243468 steps=  453 RMS= 0.93698E-03 Markov E=    -402.4561237     t=   427142.2
Qu     106991 E=     -391.0810465496 steps=  561 RMS= 0.98421E-03 Markov E=    -402.4561243     t=   427143.9
WARNING - Quench  106992  did not converge
Qu     106992 E=  1792122.1396655900 steps=10000 RMS=  2.8286     Markov E=    -402.4561243     t=   427195.7
Qu     106993 E=     -383.9451836922 steps=  669 RMS= 0.84971E-03 Markov E=    -402.4561243     t=   427197.9
Qu     106994 E=     -392.5456179848 steps=  676 RMS= 0.94925E-03 Markov E=    -402.4561243     t=   427200.1
Qu     106995 E=     -402.4560898478 steps=  454 RMS= 0.93852E-03 Markov E=    -402.4561243     t=   427201.5
Qu     106996 E=     -402.4561330779 steps=  630 RMS= 0.96886E-03 Markov E=    -402.4560898     t=   427203.6
Qu     106997 E=     -402.4561177571 steps=  510 RMS= 0.99968E-03 Markov E=    -402.4561331     t=   427205.1
Qu     106998 E=     -380.5934613713 steps=  529 RMS= 0.89931E-03 Markov E=    -402.4561178     t=   427206.7
Qu     106999 E=   146728.9449709354 steps= 7730 RMS= 0.54429E-03 Markov E=    -402.4561178     t=   427240.4
Qu     107000 E=     -389.1159429476 steps=  767 RMS= 0.99428E-03 Markov E=    -402.4561178     t=   427243.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     107001 E=     -382.6195021064 steps=  646 RMS= 0.45703E-03 Markov E=    -402.4561178     t=   427245.3
Qu     107002 E=     -386.4928078737 steps=  475 RMS= 0.98247E-03 Markov E=    -402.4561178     t=   427246.7
Qu     107003 E=     -386.3056370127 steps=  840 RMS= 0.88548E-03 Markov E=    -402.4561178     t=   427249.6
WARNING - Quench  107004  did not converge
Qu     107004 E=  1068601.4947061010 steps=10000 RMS= 0.48220     Markov E=    -402.4561178     t=   427291.7
Qu     107005 E=     -388.9640236305 steps=  818 RMS= 0.93971E-03 Markov E=    -402.4561178     t=   427294.5
Qu     107006 E=     2981.6088230313 steps=  744 RMS= 0.67991E-03 Markov E=    -402.4561178     t=   427297.1
Qu     107007 E=     -384.2604993199 steps=  769 RMS= 0.85194E-03 Markov E=    -402.4561178     t=   427299.6
Qu     107008 E=     -402.4560727064 steps=  581 RMS= 0.93467E-03 Markov E=    -402.4561178     t=   427301.5
Qu     107009 E=     -402.4561279052 steps=  376 RMS= 0.76894E-03 Markov E=    -402.4560727     t=   427302.5
Qu     107010 E=     -402.4560892123 steps=  498 RMS= 0.99098E-03 Markov E=    -402.4561279     t=   427304.0
Qu     107011 E=     -376.1488433994 steps=  741 RMS= 0.90268E-03 Markov E=    -402.4560892     t=   427306.3
Qu     107012 E=     -402.4560787092 steps=  625 RMS= 0.97456E-03 Markov E=    -402.4560892     t=   427308.4
Qu     107013 E=     -402.4561446799 steps=  664 RMS= 0.87983E-03 Markov E=    -402.4560787     t=   427310.6
Qu     107014 E=     -401.0588498108 steps=  373 RMS= 0.96691E-03 Markov E=    -402.4561447     t=   427311.6
Qu     107015 E=     -402.4563660022 steps=  371 RMS= 0.85538E-03 Markov E=    -402.4561447     t=   427312.6
Qu     107016 E=     -380.4550530236 steps=  890 RMS= 0.82015E-03 Markov E=    -402.4563660     t=   427315.8
Qu     107017 E=     -391.5205981187 steps=  599 RMS= 0.90935E-03 Markov E=    -402.4563660     t=   427317.7
Qu     107018 E=     -386.3067107971 steps=  707 RMS= 0.73509E-03 Markov E=    -402.4563660     t=   427320.1
Qu     107019 E=     -391.4328641340 steps=  925 RMS= 0.98396E-03 Markov E=    -402.4563660     t=   427323.4
Qu     107020 E=     -402.4560962116 steps=  444 RMS= 0.69134E-03 Markov E=    -402.4563660     t=   427324.7
Qu     107021 E=     -402.4560418281 steps=  311 RMS= 0.93798E-03 Markov E=    -402.4560962     t=   427325.5
Qu     107022 E=     -387.5906413664 steps=  704 RMS= 0.95652E-03 Markov E=    -402.4560418     t=   427328.4
Qu     107023 E=     -396.6347591263 steps=  390 RMS= 0.88188E-03 Markov E=    -402.4560418     t=   427329.5
Qu     107024 E=   402704.4027412413 steps= 9845 RMS= 0.87847E-03 Markov E=    -402.4560418     t=   427379.7
Qu     107025 E=     -399.0954264921 steps=  745 RMS= 0.66648E-03 Markov E=    -402.4560418     t=   427382.9
Qu     107026 E=     -380.4217290674 steps= 1121 RMS= 0.66416E-03 Markov E=    -402.4560418     t=   427388.0
Qu     107027 E=     -385.4200055035 steps=  783 RMS= 0.40250E-03 Markov E=    -402.4560418     t=   427391.2
Qu     107028 E=     -402.4561276131 steps=  509 RMS= 0.94471E-03 Markov E=    -402.4560418     t=   427393.0
Qu     107029 E=     -402.4561192680 steps=  736 RMS= 0.74386E-03 Markov E=    -402.4561276     t=   427396.1
Qu     107030 E=     -390.5053619993 steps=  744 RMS= 0.86752E-03 Markov E=    -402.4561193     t=   427399.1
Qu     107031 E=     -390.9533213481 steps=  667 RMS= 0.76969E-03 Markov E=    -402.4561193     t=   427401.7
Qu     107032 E=     2079.8384318140 steps=  760 RMS= 0.99410E-03 Markov E=    -402.4561193     t=   427404.9
Qu     107033 E=     -394.3946343870 steps=  466 RMS= 0.80958E-03 Markov E=    -402.4561193     t=   427406.5
Qu     107034 E=     -375.1302256475 steps= 1303 RMS= 0.89852E-03 Markov E=    -402.4561193     t=   427412.5
Qu     107035 E=     -387.2306145900 steps=  719 RMS= 0.91037E-03 Markov E=    -402.4561193     t=   427414.9
Qu     107036 E=     -402.4561275805 steps=  478 RMS= 0.88549E-03 Markov E=    -402.4561193     t=   427416.6
Qu     107037 E=     -388.0380161771 steps=  687 RMS= 0.92328E-03 Markov E=    -402.4561276     t=   427419.3
Qu     107038 E=     3276.9024856365 steps=  897 RMS= 0.71407E-03 Markov E=    -402.4561276     t=   427423.3
Qu     107039 E=     -374.3925556866 steps=  786 RMS= 0.96645E-03 Markov E=    -402.4561276     t=   427426.6
Qu     107040 E=     -390.4200200056 steps=  640 RMS= 0.89956E-03 Markov E=    -402.4561276     t=   427429.1
Qu     107041 E=     -399.5679263895 steps=  479 RMS= 0.90764E-03 Markov E=    -402.4561276     t=   427430.7
Qu     107042 E=     1556.2832118267 steps=  831 RMS= 0.85555E-03 Markov E=    -402.4561276     t=   427434.2
Qu     107043 E=     -391.2499403909 steps=  733 RMS= 0.99013E-03 Markov E=    -402.4561276     t=   427437.2
Qu     107044 E=     -393.5033900887 steps=  822 RMS= 0.82275E-03 Markov E=    -402.4561276     t=   427440.6
Qu     107045 E=     -396.2672654408 steps=  522 RMS= 0.70574E-03 Markov E=    -402.4561276     t=   427442.5
Qu     107046 E=     -402.4560828546 steps=  518 RMS= 0.88467E-03 Markov E=    -402.4561276     t=   427444.2
Qu     107047 E=     -402.4561135912 steps=  691 RMS= 0.82420E-03 Markov E=    -402.4560829     t=   427447.0
Qu     107048 E=     -383.9454709457 steps=  959 RMS= 0.96233E-03 Markov E=    -402.4561136     t=   427451.1
Qu     107049 E=     -394.7295789556 steps=  420 RMS= 0.99908E-03 Markov E=    -402.4561136     t=   427452.4
Qu     107050 E=     -400.6831009091 steps=  940 RMS= 0.88228E-03 Markov E=    -402.4561136     t=   427456.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     107051 E=     -390.5055460352 steps=  788 RMS= 0.69696E-03 Markov E=    -402.4561136     t=   427459.8
Qu     107052 E=     -395.9369584840 steps=  362 RMS= 0.99147E-03 Markov E=    -402.4561136     t=   427460.9
Qu     107053 E=     -390.1332850305 steps=  864 RMS= 0.71819E-03 Markov E=    -402.4561136     t=   427464.4
Qu     107054 E=     -400.5416958262 steps=  668 RMS= 0.85791E-03 Markov E=    -402.4561136     t=   427467.1
Qu     107055 E=     -400.5989879884 steps=  399 RMS= 0.91228E-03 Markov E=    -402.4561136     t=   427468.3
Qu     107056 E=     -388.6374339987 steps=  802 RMS= 0.66431E-03 Markov E=    -402.4561136     t=   427471.6
Qu     107057 E=     -387.5908534486 steps=  611 RMS= 0.96373E-03 Markov E=    -402.4561136     t=   427473.9
Qu     107058 E=     -402.4561213811 steps=  695 RMS= 0.89435E-03 Markov E=    -402.4561136     t=   427476.7
Qu     107059 E=     -402.4560950288 steps=  692 RMS= 0.97948E-03 Markov E=    -402.4561214     t=   427479.5
Qu     107060 E=     -384.5960012597 steps=  834 RMS= 0.56191E-03 Markov E=    -402.4560950     t=   427482.9
Qu     107061 E=     -391.8146847379 steps=  558 RMS= 0.90543E-03 Markov E=    -402.4560950     t=   427484.9
Qu     107062 E=     -384.1063098810 steps=  945 RMS= 0.88513E-03 Markov E=    -402.4560950     t=   427488.7
Qu     107063 E=     -402.4561328578 steps=  695 RMS= 0.93957E-03 Markov E=    -402.4560950     t=   427491.4
Qu     107064 E=     -402.4561257110 steps=  648 RMS= 0.88273E-03 Markov E=    -402.4561329     t=   427493.9
Qu     107065 E=     -402.4561220002 steps=  442 RMS= 0.87824E-03 Markov E=    -402.4561257     t=   427495.4
Qu     107066 E=     -384.4620773438 steps=  488 RMS= 0.76909E-03 Markov E=    -402.4561220     t=   427497.0
Qu     107067 E=     -388.3310457899 steps=  848 RMS= 0.83416E-03 Markov E=    -402.4561220     t=   427500.3
Qu     107068 E=     -392.5548170731 steps=  471 RMS= 0.98802E-03 Markov E=    -402.4561220     t=   427501.9
Qu     107069 E=     -393.4081934779 steps=  453 RMS= 0.94976E-03 Markov E=    -402.4561220     t=   427503.4
Qu     107070 E=     -370.6825080626 steps=  949 RMS= 0.88280E-03 Markov E=    -402.4561220     t=   427507.5
Qu     107071 E=     -380.4809353796 steps=  658 RMS= 0.93772E-03 Markov E=    -402.4561220     t=   427509.8
Qu     107072 E=     -395.9369724851 steps=  456 RMS= 0.93784E-03 Markov E=    -402.4561220     t=   427511.4
Qu     107073 E=     -402.4582266929 steps=  910 RMS= 0.88049E-03 Markov E=    -402.4561220     t=   427515.3
Qu     107074 E=     -402.4561167799 steps=  331 RMS= 0.94319E-03 Markov E=    -402.4582267     t=   427516.2
Qu     107075 E=     -402.4561356452 steps=  461 RMS= 0.95684E-03 Markov E=    -402.4561168     t=   427517.7
Qu     107076 E=     -402.4561047927 steps=  445 RMS= 0.93680E-03 Markov E=    -402.4561356     t=   427519.1
Qu     107077 E=     -402.4561108654 steps=  403 RMS= 0.97936E-03 Markov E=    -402.4561048     t=   427520.4
Qu     107078 E=     -388.5069315633 steps=  695 RMS= 0.86606E-03 Markov E=    -402.4561109     t=   427523.1
Qu     107079 E=     -394.3723236054 steps=  450 RMS= 0.99816E-03 Markov E=    -402.4561109     t=   427524.6
Qu     107080 E=     -402.4561350206 steps=  386 RMS= 0.82331E-03 Markov E=    -402.4561109     t=   427525.8
Qu     107081 E=     -389.7077013830 steps=  574 RMS= 0.91866E-03 Markov E=    -402.4561350     t=   427527.9
Qu     107082 E=     -402.4560962298 steps=  621 RMS= 0.90890E-03 Markov E=    -402.4561350     t=   427530.4
Qu     107083 E=     -391.2452382480 steps=  599 RMS= 0.93426E-03 Markov E=    -402.4560962     t=   427532.6
Qu     107084 E=     -371.0782880537 steps=  681 RMS= 0.98184E-03 Markov E=    -402.4560962     t=   427535.4
Qu     107085 E=     -388.9642001698 steps=  562 RMS= 0.92698E-03 Markov E=    -402.4560962     t=   427537.4
Qu     107086 E=     -382.4159808944 steps=  752 RMS= 0.82965E-03 Markov E=    -402.4560962     t=   427540.4
Qu     107087 E=     -385.5907837722 steps=  715 RMS= 0.87725E-03 Markov E=    -402.4560962     t=   427543.3
Qu     107088 E=     -384.9305402599 steps=  730 RMS= 0.65427E-03 Markov E=    -402.4560962     t=   427546.3
Qu     107089 E=     -394.3821457327 steps=  497 RMS= 0.97631E-03 Markov E=    -402.4560962     t=   427548.0
Qu     107090 E=     -402.4561204603 steps=  498 RMS= 0.92858E-03 Markov E=    -402.4560962     t=   427549.7
Qu     107091 E=     -384.9711484970 steps=  628 RMS= 0.84817E-03 Markov E=    -402.4561205     t=   427552.0
Qu     107092 E=     -402.4561368928 steps=  518 RMS= 0.85261E-03 Markov E=    -402.4561205     t=   427553.8
Qu     107093 E=     -402.4561361924 steps=  634 RMS= 0.79308E-03 Markov E=    -402.4561369     t=   427556.3
Qu     107094 E=     -394.2484687874 steps=  488 RMS= 0.97562E-03 Markov E=    -402.4561362     t=   427558.0
Qu     107095 E=     -391.6600251526 steps=  822 RMS= 0.99633E-03 Markov E=    -402.4561362     t=   427561.4
Qu     107096 E=     -393.2313173696 steps=  653 RMS= 0.99166E-03 Markov E=    -402.4561362     t=   427564.0
Qu     107097 E=     -386.2445735399 steps=  735 RMS= 0.85309E-03 Markov E=    -402.4561362     t=   427566.9
Qu     107098 E=     3278.7008441711 steps=  642 RMS= 0.89820E-03 Markov E=    -402.4561362     t=   427569.3
Qu     107099 E=     -390.5051068318 steps=  708 RMS= 0.98566E-03 Markov E=    -402.4561362     t=   427572.1
Qu     107100 E=     3280.8394454780 steps=  848 RMS= 0.37640E-03 Markov E=    -402.4561362     t=   427575.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     107101 E=     -402.4561228638 steps=  321 RMS= 0.83653E-03 Markov E=    -402.4561362     t=   427576.6
Qu     107102 E=     -402.4561282833 steps=  843 RMS= 0.86106E-03 Markov E=    -402.4561229     t=   427580.3
Qu     107103 E=     -395.0227478829 steps=  679 RMS= 0.96484E-03 Markov E=    -402.4561283     t=   427583.0
Qu     107104 E=     2098.6227124480 steps= 1253 RMS= 0.88133E-03 Markov E=    -402.4561283     t=   427588.6
Qu     107105 E=     -402.4561339098 steps=  476 RMS= 0.93360E-03 Markov E=    -402.4561283     t=   427590.2
Qu     107106 E=     -387.5716416128 steps=  627 RMS= 0.98270E-03 Markov E=    -402.4561339     t=   427592.5
Qu     107107 E=     -402.4561435892 steps=  661 RMS= 0.46865E-03 Markov E=    -402.4561339     t=   427595.1
Qu     107108 E=     -396.1217183450 steps=  513 RMS= 0.88649E-03 Markov E=    -402.4561436     t=   427596.9
Qu     107109 E=     -402.4561098205 steps=  766 RMS= 0.91170E-03 Markov E=    -402.4561436     t=   427600.1
Qu     107110 E=     -390.5053918811 steps=  780 RMS= 0.44645E-03 Markov E=    -402.4561098     t=   427603.2
Qu     107111 E=     -402.4559536965 steps=  838 RMS= 0.94097E-03 Markov E=    -402.4561098     t=   427606.7
Qu     107112 E=     -402.4561314352 steps=  536 RMS= 0.96749E-03 Markov E=    -402.4559537     t=   427608.6
Qu     107113 E=     -396.4091989033 steps=  771 RMS= 0.97711E-03 Markov E=    -402.4561314     t=   427611.8
Qu     107114 E=     -394.5418785902 steps=  691 RMS= 0.94388E-03 Markov E=    -402.4561314     t=   427614.5
Qu     107115 E=     -402.4561302628 steps=  781 RMS= 0.82346E-03 Markov E=    -402.4561314     t=   427617.7
Qu     107116 E=     -389.0982263180 steps=  592 RMS= 0.95344E-03 Markov E=    -402.4561303     t=   427620.0
Qu     107117 E=     -377.6896381912 steps=  729 RMS= 0.98260E-03 Markov E=    -402.4561303     t=   427622.8
Qu     107118 E=     -402.4561124425 steps=  469 RMS= 0.93739E-03 Markov E=    -402.4561303     t=   427624.3
Qu     107119 E=     -390.5551598027 steps=  777 RMS= 0.92996E-03 Markov E=    -402.4561124     t=   427627.4
Qu     107120 E=     -402.4561316540 steps=  385 RMS= 0.86537E-03 Markov E=    -402.4561124     t=   427628.5
Qu     107121 E=     -380.2787979923 steps=  726 RMS= 0.80057E-03 Markov E=    -402.4561317     t=   427631.4
Qu     107122 E=     -402.4561214074 steps=  419 RMS= 0.80811E-03 Markov E=    -402.4561317     t=   427632.7
Qu     107123 E=     3278.3570272074 steps=  708 RMS= 0.82566E-03 Markov E=    -402.4561214     t=   427635.4
Qu     107124 E=     -380.0596705162 steps=  794 RMS= 0.86595E-03 Markov E=    -402.4561214     t=   427638.5
Qu     107125 E=     -402.4561328137 steps=  420 RMS= 0.92066E-03 Markov E=    -402.4561214     t=   427639.8
Qu     107126 E=     -380.5342965123 steps=  827 RMS= 0.95346E-03 Markov E=    -402.4561328     t=   427643.3
Qu     107127 E=     -402.4561319419 steps=  720 RMS= 0.87758E-03 Markov E=    -402.4561328     t=   427646.2
Qu     107128 E=     -386.3066939291 steps=  690 RMS= 0.81781E-03 Markov E=    -402.4561319     t=   427648.9
Qu     107129 E=     -395.2717682797 steps=  568 RMS= 0.87005E-03 Markov E=    -402.4561319     t=   427651.0
Qu     107130 E=     -393.4992194617 steps=  769 RMS= 0.97338E-03 Markov E=    -402.4561319     t=   427654.1
Qu     107131 E=     -402.4561381720 steps=  729 RMS= 0.98974E-03 Markov E=    -402.4561319     t=   427657.1
Qu     107132 E=     -402.4560902496 steps=  399 RMS= 0.92007E-03 Markov E=    -402.4561382     t=   427658.3
Qu     107133 E=     -386.5898899560 steps=  421 RMS= 0.92036E-03 Markov E=    -402.4560902     t=   427659.6
Qu     107134 E=     -384.6170169574 steps=  802 RMS= 0.60109E-03 Markov E=    -402.4560902     t=   427662.9
Qu     107135 E=     -402.4561192074 steps=  397 RMS= 0.78578E-03 Markov E=    -402.4560902     t=   427664.1
Qu     107136 E=     -389.3606236874 steps=  933 RMS= 0.77069E-03 Markov E=    -402.4561192     t=   427668.1
Qu     107137 E=     -393.6751878642 steps=  406 RMS= 0.99183E-03 Markov E=    -402.4561192     t=   427669.3
Qu     107138 E=     -385.6760801884 steps=  822 RMS= 0.83435E-03 Markov E=    -402.4561192     t=   427672.7
Qu     107139 E=     -385.1918117875 steps=  735 RMS= 0.98423E-03 Markov E=    -402.4561192     t=   427675.5
Qu     107140 E=     -402.4560624522 steps=  808 RMS= 0.88199E-03 Markov E=    -402.4561192     t=   427678.9
Qu     107141 E=     -390.1222417443 steps=  967 RMS= 0.80737E-03 Markov E=    -402.4560625     t=   427683.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107142  did not converge
Qu     107142 E=   558538.6843194490 steps= 9521 RMS= 0.27875E-02 Markov E=    -402.4560625     t=   427734.7
Qu     107143 E=     -387.6830385822 steps=  614 RMS= 0.77847E-03 Markov E=    -402.4560625     t=   427737.0
Qu     107144 E=     -402.4560746631 steps=  370 RMS= 0.95743E-03 Markov E=    -402.4560625     t=   427738.1
Qu     107145 E=     -384.5009788275 steps=  690 RMS= 0.77852E-03 Markov E=    -402.4560747     t=   427740.9
Qu     107146 E=     -400.8066003916 steps=  704 RMS= 0.94376E-03 Markov E=    -402.4560747     t=   427743.8
Qu     107147 E=     -387.6335060203 steps=  731 RMS= 0.90490E-03 Markov E=    -402.4560747     t=   427746.7
Qu     107148 E=     -401.0946155089 steps=  422 RMS= 0.84657E-03 Markov E=    -402.4560747     t=   427748.1
Qu     107149 E=     -396.4303723119 steps=  402 RMS= 0.98335E-03 Markov E=    -402.4560747     t=   427749.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107150  did not converge
Qu     107150 E=  1012996.3435545490 steps= 9486 RMS= 0.24971E-02 Markov E=    -402.4560747     t=   427802.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107151  did not converge
Qu     107151 E=     -388.4622587755 steps=  995 RMS= 0.19603     Markov E=    -402.4560747     t=   427807.1
Qu     107152 E=     -380.3289299889 steps=  723 RMS= 0.95996E-03 Markov E=    -402.4560747     t=   427809.9
Qu     107153 E=     -402.4563283094 steps=  833 RMS= 0.72747E-03 Markov E=    -402.4560747     t=   427813.5
Qu     107154 E=     -395.4967429673 steps=  699 RMS= 0.77786E-03 Markov E=    -402.4563283     t=   427816.3
Qu     107155 E=     -402.4561372284 steps=  591 RMS= 0.97811E-03 Markov E=    -402.4563283     t=   427818.5
Qu     107156 E=     -387.1867633208 steps=  942 RMS= 0.99096E-03 Markov E=    -402.4561372     t=   427822.5
Qu     107157 E=     3304.1737333477 steps=  926 RMS= 0.94738E-03 Markov E=    -402.4561372     t=   427826.5
Qu     107158 E=     -389.7382565515 steps=  673 RMS= 0.99482E-03 Markov E=    -402.4561372     t=   427829.1
Qu     107159 E=     -402.4561409194 steps=  485 RMS= 0.86126E-03 Markov E=    -402.4561372     t=   427830.7
Qu     107160 E=     -402.4537603035 steps=  816 RMS= 0.96130E-03 Markov E=    -402.4561409     t=   427834.1
Qu     107161 E=     -402.4563628832 steps=  448 RMS= 0.87658E-03 Markov E=    -402.4537603     t=   427835.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107162  did not converge
Qu     107162 E=   602812.4417826739 steps= 9019 RMS= 0.47592E-02 Markov E=    -402.4563629     t=   427885.8
Qu     107163 E=     -380.8274215300 steps=  801 RMS= 0.94343E-03 Markov E=    -402.4563629     t=   427889.0
Qu     107164 E=     -401.0045232734 steps=  626 RMS= 0.94447E-03 Markov E=    -402.4563629     t=   427891.4
Qu     107165 E=     -402.7993145685 steps=  917 RMS= 0.87088E-03 Markov E=    -401.0045233     t=   427895.4
Qu     107166 E=     -392.7054837404 steps=  470 RMS= 0.95599E-03 Markov E=    -402.7993146     t=   427897.0
WARNING - Quench  107167  did not converge
Qu     107167 E=   402969.8922985452 steps=10000 RMS= 0.95425E-02 Markov E=    -402.7993146     t=   427951.5
Qu     107168 E=     -402.7327209368 steps=  539 RMS= 0.82680E-03 Markov E=    -402.7993146     t=   427953.5
Qu     107169 E=     -401.5935055358 steps=  613 RMS= 0.98584E-03 Markov E=    -402.7327209     t=   427955.8
Qu     107170 E=     -402.7326551382 steps=  721 RMS= 0.82490E-03 Markov E=    -402.7327209     t=   427958.8
Qu     107171 E=     -402.7327135260 steps=  385 RMS= 0.88294E-03 Markov E=    -402.7326551     t=   427959.9
Qu     107172 E=     -392.5246646929 steps=  854 RMS= 0.75378E-03 Markov E=    -402.7327135     t=   427963.5
Qu     107173 E=     -390.8393036494 steps=  800 RMS= 0.92889E-03 Markov E=    -402.7327135     t=   427966.9
Qu     107174 E=     -378.3362103205 steps=  826 RMS= 0.88071E-03 Markov E=    -402.7327135     t=   427970.2
Qu     107175 E=     -369.8917414183 steps=  909 RMS= 0.82657E-03 Markov E=    -402.7327135     t=   427974.1
Qu     107176 E=     -396.3249871048 steps=  817 RMS= 0.70544E-03 Markov E=    -402.7327135     t=   427977.6
Qu     107177 E=     3276.9554984380 steps=  873 RMS= 0.86482E-03 Markov E=    -402.7327135     t=   427981.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107178  did not converge
Qu     107178 E=     -388.1363860572 steps=  998 RMS= 0.38036E-01 Markov E=    -402.7327135     t=   427985.9
Qu     107179 E=     -383.8497766218 steps=  712 RMS= 0.91317E-03 Markov E=    -402.7327135     t=   427988.6
Qu     107180 E=     -386.9173306798 steps=  649 RMS= 0.96650E-03 Markov E=    -402.7327135     t=   427991.1
Qu     107181 E=     -386.5272957854 steps=  740 RMS= 0.80551E-03 Markov E=    -402.7327135     t=   427994.0
Qu     107182 E=     -385.5131109419 steps=  532 RMS= 0.82051E-03 Markov E=    -402.7327135     t=   427995.8
Qu     107183 E=     -386.8031776773 steps=  497 RMS= 0.96378E-03 Markov E=    -402.7327135     t=   427997.5
Qu     107184 E=     -393.4089715778 steps=  719 RMS= 0.93475E-03 Markov E=    -402.7327135     t=   428000.4
Qu     107185 E=     -381.5294523507 steps= 1448 RMS= 0.90836E-03 Markov E=    -402.7327135     t=   428006.8
Qu     107186 E=     -382.5019459597 steps= 1077 RMS= 0.52035E-03 Markov E=    -402.7327135     t=   428011.5
Qu     107187 E=     -392.0559521069 steps=  585 RMS= 0.88492E-03 Markov E=    -402.7327135     t=   428013.6
Qu     107188 E=     -391.7119170186 steps=  519 RMS= 0.91710E-03 Markov E=    -402.7327135     t=   428015.5
Qu     107189 E=     -385.3698595185 steps=  558 RMS= 0.86643E-03 Markov E=    -402.7327135     t=   428017.5
Qu     107190 E=     -390.6066886788 steps=  720 RMS= 0.97334E-03 Markov E=    -402.7327135     t=   428020.3
Qu     107191 E=     3276.7957824198 steps=  957 RMS= 0.95575E-03 Markov E=    -402.7327135     t=   428024.5
Qu     107192 E=     -402.7326911961 steps=  457 RMS= 0.97806E-03 Markov E=    -402.7327135     t=   428026.0
Qu     107193 E=     -402.7327095069 steps=  555 RMS= 0.95721E-03 Markov E=    -402.7326912     t=   428028.0
Qu     107194 E=     -384.5315543928 steps=  730 RMS= 0.77974E-03 Markov E=    -402.7327095     t=   428030.9
Qu     107195 E=     -384.8041104511 steps=  747 RMS= 0.88755E-03 Markov E=    -402.7327095     t=   428033.9
Qu     107196 E=     -393.2803697698 steps=  473 RMS= 0.99736E-03 Markov E=    -402.7327095     t=   428035.5
Qu     107197 E=     2948.0193346965 steps=  691 RMS= 0.70212E-03 Markov E=    -402.7327095     t=   428038.2
Qu     107198 E=     2939.4899306581 steps=  751 RMS= 0.86119E-03 Markov E=    -402.7327095     t=   428041.2
Qu     107199 E=     -377.8202251197 steps=  463 RMS= 0.93147E-03 Markov E=    -402.7327095     t=   428042.7
Qu     107200 E=     -397.0156155609 steps=  703 RMS= 0.95954E-03 Markov E=    -402.7327095     t=   428045.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
WARNING - Quench  107201  did not converge
Qu     107201 E=   388243.3007008854 steps=10000 RMS= 0.20585     Markov E=    -402.7327095     t=   428101.2
Qu     107202 E=     -402.7389271435 steps=  845 RMS= 0.79629E-03 Markov E=    -402.7327095     t=   428104.7
Qu     107203 E=     -397.6871574617 steps=  875 RMS= 0.57424E-03 Markov E=    -402.7389271     t=   428108.5
Qu     107204 E=     -401.0044159184 steps= 1069 RMS= 0.88669E-03 Markov E=    -402.7389271     t=   428113.2
Qu     107205 E=     -399.8848693609 steps=  501 RMS= 0.99684E-03 Markov E=    -401.0044159     t=   428114.9
WARNING - Quench  107206  did not converge
Qu     107206 E=  3856825.1388137630 steps=10000 RMS=  4.6661     Markov E=    -401.0044159     t=   428169.5
Qu     107207 E=     -378.9881446911 steps=  951 RMS= 0.57349E-03 Markov E=    -401.0044159     t=   428173.7
Qu     107208 E=     6972.4438461508 steps=  884 RMS= 0.92541E-03 Markov E=    -401.0044159     t=   428177.4
WARNING - Quench  107209  did not converge
Qu     107209 E=   415574.4424865402 steps=10000 RMS=  1.1322     Markov E=    -401.0044159     t=   428231.2
Qu     107210 E=     -394.7626278880 steps=  807 RMS= 0.62751E-03 Markov E=    -401.0044159     t=   428234.6
Qu     107211 E=     -402.7326952155 steps=  404 RMS= 0.81321E-03 Markov E=    -401.0044159     t=   428235.8
WARNING - Quench  107212  did not converge
Qu     107212 E=  1025878.7148173820 steps=10000 RMS= 0.85109E-01 Markov E=    -402.7326952     t=   428291.5
Qu     107213 E=     -395.1647447288 steps=  513 RMS= 0.84345E-03 Markov E=    -402.7326952     t=   428293.3
Qu     107214 E=     -402.7327038208 steps=  416 RMS= 0.88831E-03 Markov E=    -402.7326952     t=   428294.6
Qu     107215 E=     -400.5087441191 steps=  589 RMS= 0.97237E-03 Markov E=    -402.7327038     t=   428296.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107216  did not converge
Qu     107216 E=   558134.5533053834 steps= 7956 RMS= 0.32164E-02 Markov E=    -402.7327038     t=   428340.9
Qu     107217 E=     -398.1340015679 steps=  594 RMS= 0.80701E-03 Markov E=    -402.7327038     t=   428343.1
Qu     107218 E=     -388.1407542475 steps=  709 RMS= 0.85093E-03 Markov E=    -402.7327038     t=   428346.0
Qu     107219 E=     -391.2477379007 steps=  457 RMS= 0.99089E-03 Markov E=    -402.7327038     t=   428347.5
Qu     107220 E=     2939.4899270751 steps=  676 RMS= 0.92922E-03 Markov E=    -402.7327038     t=   428350.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107221  did not converge
Qu     107221 E=  1170432.5317591590 steps=  319 RMS=  20361.     Markov E=    -402.7327038     t=   428351.7
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     107222 E=     -393.2806903275 steps=  765 RMS= 0.74679E-03 Markov E=    -402.7327038     t=   428355.0
Qu     107223 E=     -393.2805639890 steps=  376 RMS= 0.94656E-03 Markov E=    -402.7327038     t=   428356.1
Qu     107224 E=     -392.7055317583 steps=  622 RMS= 0.79367E-03 Markov E=    -402.7327038     t=   428358.5
Qu     107225 E=     1212.9751022540 steps= 1022 RMS= 0.65163E-03 Markov E=    -402.7327038     t=   428363.1
Qu     107226 E=     -387.6213940071 steps=  699 RMS= 0.94402E-03 Markov E=    -402.7327038     t=   428365.9
Qu     107227 E=     -402.7327206471 steps=  615 RMS= 0.87793E-03 Markov E=    -402.7327038     t=   428368.3
Qu     107228 E=     -400.7061485011 steps=  712 RMS= 0.92488E-03 Markov E=    -402.7327206     t=   428371.1
Qu     107229 E=     -395.9171271761 steps=  685 RMS= 0.72467E-03 Markov E=    -402.7327206     t=   428373.8
Qu     107230 E=     -381.1881243148 steps=  598 RMS= 0.86358E-03 Markov E=    -402.7327206     t=   428376.1
Qu     107231 E=     -379.8211504934 steps=  641 RMS= 0.96067E-03 Markov E=    -402.7327206     t=   428378.6
Qu     107232 E=     -378.6985468150 steps=  942 RMS= 0.87710E-03 Markov E=    -402.7327206     t=   428382.7
Qu     107233 E=     -383.7389037746 steps=  514 RMS= 0.95542E-03 Markov E=    -402.7327206     t=   428384.5
Qu     107234 E=     -402.7326941067 steps=  445 RMS= 0.97457E-03 Markov E=    -402.7327206     t=   428385.9
Qu     107235 E=     -402.7326781001 steps=  366 RMS= 0.86586E-03 Markov E=    -402.7326941     t=   428387.0
Qu     107236 E=     -402.7327037964 steps=  672 RMS= 0.91317E-03 Markov E=    -402.7326781     t=   428389.7
Qu     107237 E=     -387.7429122751 steps=  674 RMS= 0.61951E-03 Markov E=    -402.7327038     t=   428392.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     107238 E=   147924.8575950466 steps= 5445 RMS= 0.99576E-03 Markov E=    -402.7327038     t=   428417.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107239  did not converge
Qu     107239 E=     -402.7884540738 steps=  989 RMS= 0.96201E-01 Markov E=    -402.7327038     t=   428421.0
Qu     107240 E=     -384.5896443810 steps=  520 RMS= 0.74280E-03 Markov E=    -402.7884541     t=   428422.5
Qu     107241 E=     3293.6765596676 steps= 1256 RMS= 0.70426E-03 Markov E=    -402.7884541     t=   428427.2
Qu     107242 E=     -391.6994408483 steps=  584 RMS= 0.98549E-03 Markov E=    -402.7884541     t=   428429.0
Qu     107243 E=     -401.0045374355 steps=  393 RMS= 0.91398E-03 Markov E=    -402.7884541     t=   428430.1
Qu     107244 E=     -401.0045424046 steps=  594 RMS= 0.89511E-03 Markov E=    -401.0045374     t=   428432.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107245  did not converge
Qu     107245 E=     -377.3346809062 steps=  992 RMS= 0.38079E-01 Markov E=    -401.0045424     t=   428435.6
Qu     107246 E=     -390.4182347650 steps=  848 RMS= 0.82126E-03 Markov E=    -401.0045424     t=   428438.5
Qu     107247 E=     -387.8898303238 steps=  699 RMS= 0.57903E-03 Markov E=    -401.0045424     t=   428440.8
Qu     107248 E=     -377.2585026016 steps=  907 RMS= 0.99616E-03 Markov E=    -401.0045424     t=   428444.1
Qu     107249 E=     -388.4640919691 steps=  730 RMS= 0.79388E-03 Markov E=    -401.0045424     t=   428446.6
Qu     107250 E=     -393.5468560702 steps=  584 RMS= 0.99556E-03 Markov E=    -401.0045424     t=   428448.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     107251 E=     -401.0045244256 steps=  620 RMS= 0.97429E-03 Markov E=    -401.0045424     t=   428450.9
Qu     107252 E=     -399.2463003864 steps=  415 RMS= 0.97217E-03 Markov E=    -401.0045244     t=   428452.3
Qu     107253 E=     -380.2829361209 steps=  424 RMS= 0.96087E-03 Markov E=    -399.2463004     t=   428453.5
Qu     107254 E=     4456.6252502931 steps=  940 RMS= 0.66200E-03 Markov E=    -399.2463004     t=   428457.7
Qu     107255 E=     -401.0045429797 steps=  545 RMS= 0.99721E-03 Markov E=    -399.2463004     t=   428459.7
Qu     107256 E=     2098.6336676280 steps=  792 RMS= 0.75447E-03 Markov E=    -401.0045430     t=   428463.0
Qu     107257 E=     -387.6229748158 steps=  768 RMS= 0.87220E-03 Markov E=    -401.0045430     t=   428466.2
Qu     107258 E=     -401.0045439856 steps=  509 RMS= 0.94755E-03 Markov E=    -401.0045430     t=   428468.0
Qu     107259 E=     -400.8913408252 steps=  606 RMS= 0.99598E-03 Markov E=    -401.0045440     t=   428470.3
Qu     107260 E=     -400.8913351988 steps=  575 RMS= 0.90948E-03 Markov E=    -400.8913408     t=   428472.4
Qu     107261 E=     -388.7241354060 steps=  769 RMS= 0.89199E-03 Markov E=    -400.8913352     t=   428475.6
Qu     107262 E=     -378.5792962963 steps=  755 RMS= 0.95164E-03 Markov E=    -400.8913352     t=   428478.8
Qu     107263 E=     -387.4989737204 steps=  714 RMS= 0.93261E-03 Markov E=    -400.8913352     t=   428481.7
Qu     107264 E=     -400.8913439784 steps=  452 RMS= 0.97418E-03 Markov E=    -400.8913352     t=   428483.2
Qu     107265 E=     -400.8913380251 steps=  431 RMS= 0.94209E-03 Markov E=    -400.8913440     t=   428484.6
Qu     107266 E=     -400.8913602558 steps=  595 RMS= 0.92835E-03 Markov E=    -400.8913380     t=   428486.8
Qu     107267 E=     -390.7838415898 steps=  813 RMS= 0.82512E-03 Markov E=    -400.8913603     t=   428490.3
Qu     107268 E=     -400.8913602007 steps=  733 RMS= 0.83271E-03 Markov E=    -400.8913603     t=   428493.2
Qu     107269 E=     -400.8913560789 steps=  488 RMS= 0.89716E-03 Markov E=    -400.8913602     t=   428494.8
Qu     107270 E=     -383.7844821980 steps=  773 RMS= 0.81336E-03 Markov E=    -400.8913561     t=   428498.0
Qu     107271 E=     -400.8912872468 steps=  418 RMS= 0.95145E-03 Markov E=    -400.8913561     t=   428499.4
Qu     107272 E=     -394.7187761558 steps=  541 RMS= 0.97446E-03 Markov E=    -400.8912872     t=   428501.3
Qu     107273 E=     -397.1026654669 steps=  400 RMS= 0.80526E-03 Markov E=    -400.8912872     t=   428502.5
Qu     107274 E=     -386.4065465152 steps=  818 RMS= 0.77536E-03 Markov E=    -400.8912872     t=   428506.0
Qu     107275 E=     -395.7286494875 steps=  586 RMS= 0.96293E-03 Markov E=    -400.8912872     t=   428508.2
Qu     107276 E=     -400.8913598383 steps=  582 RMS= 0.99865E-03 Markov E=    -400.8912872     t=   428510.4
Qu     107277 E=     -385.4493579823 steps=  686 RMS= 0.98384E-03 Markov E=    -400.8913598     t=   428513.1
Qu     107278 E=     -392.0415301056 steps=  479 RMS= 0.91881E-03 Markov E=    -400.8913598     t=   428514.7
Qu     107279 E=     -402.4560633021 steps=  961 RMS= 0.74332E-03 Markov E=    -400.8913598     t=   428519.1
Qu     107280 E=     -402.4561389205 steps=  494 RMS= 0.82059E-03 Markov E=    -402.4560633     t=   428520.8
Qu     107281 E=     -402.4561318479 steps=  476 RMS= 0.86275E-03 Markov E=    -402.4561389     t=   428522.4
Qu     107282 E=     -387.5910208554 steps=  846 RMS= 0.86389E-03 Markov E=    -402.4561318     t=   428526.0
Qu     107283 E=     -391.7332283805 steps=  419 RMS= 0.91210E-03 Markov E=    -402.4561318     t=   428527.4
Qu     107284 E=     -402.4561177743 steps=  370 RMS= 0.73521E-03 Markov E=    -402.4561318     t=   428528.5
Qu     107285 E=     -383.4011260204 steps=  860 RMS= 0.72906E-03 Markov E=    -402.4561178     t=   428532.1
Qu     107286 E=     -385.4199965148 steps=  553 RMS= 0.90892E-03 Markov E=    -402.4561178     t=   428534.1
Qu     107287 E=     -402.4561081749 steps=  361 RMS= 0.95488E-03 Markov E=    -402.4561178     t=   428535.2
Qu     107288 E=     -402.4561298936 steps=  699 RMS= 0.91921E-03 Markov E=    -402.4561082     t=   428538.0
WARNING - Quench  107289  did not converge
Qu     107289 E=   602993.5719793821 steps=10000 RMS= 0.75545     Markov E=    -402.4561299     t=   428590.9
Qu     107290 E=     -402.5947614434 steps=  795 RMS= 0.79588E-03 Markov E=    -402.4561299     t=   428593.7
Qu     107291 E=     -402.4561220504 steps=  751 RMS= 0.94915E-03 Markov E=    -402.5947614     t=   428596.3
Qu     107292 E=     -402.4561207481 steps=  430 RMS= 0.95563E-03 Markov E=    -402.4561221     t=   428597.5
Qu     107293 E=     -402.4561378042 steps=  651 RMS= 0.99459E-03 Markov E=    -402.4561207     t=   428599.7
Qu     107294 E=     -402.4561406731 steps=  733 RMS= 0.78448E-03 Markov E=    -402.4561378     t=   428602.3
Qu     107295 E=     -383.6286548434 steps=  680 RMS= 0.90997E-03 Markov E=    -402.4561407     t=   428604.6
Qu     107296 E=     -386.5250898499 steps=  867 RMS= 0.94007E-03 Markov E=    -402.4561407     t=   428607.6
Qu     107297 E=     -402.4561350870 steps=  702 RMS= 0.63171E-03 Markov E=    -402.4561407     t=   428610.0
Qu     107298 E=     -402.4560937752 steps=  388 RMS= 0.99719E-03 Markov E=    -402.4561351     t=   428611.1
Qu     107299 E=     -400.4828616150 steps=  797 RMS= 0.74455E-03 Markov E=    -402.4560938     t=   428613.9
Qu     107300 E=     -387.9112512663 steps=  784 RMS= 0.78530E-03 Markov E=    -402.4560938     t=   428616.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     107301 E=     -389.0981000647 steps=  474 RMS= 0.91256E-03 Markov E=    -402.4560938     t=   428618.1
Qu     107302 E=     -402.4561270703 steps=  461 RMS= 0.98801E-03 Markov E=    -402.4560938     t=   428619.5
Qu     107303 E=     2795.3595864811 steps=  857 RMS= 0.99849E-03 Markov E=    -402.4561271     t=   428622.4
Qu     107304 E=     -402.4561211546 steps=  507 RMS= 0.96287E-03 Markov E=    -402.4561271     t=   428623.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107305  did not converge
Qu     107305 E=  1031958.9096888990 steps= 6815 RMS= 0.80790E-02 Markov E=    -402.4561212     t=   428654.6
Qu     107306 E=     -402.4561118923 steps=  674 RMS= 0.95226E-03 Markov E=    -402.4561212     t=   428656.9
Qu     107307 E=     -399.3673810196 steps=  838 RMS= 0.97995E-03 Markov E=    -402.4561119     t=   428659.8
Qu     107308 E=   415719.0311349494 steps= 8457 RMS= 0.81646E-03 Markov E=    -402.4561119     t=   428697.9
Qu     107309 E=     -376.1193522856 steps=  688 RMS= 0.81180E-03 Markov E=    -402.4561119     t=   428700.1
Qu     107310 E=     -385.6413278306 steps=  778 RMS= 0.83691E-03 Markov E=    -402.4561119     t=   428702.8
Qu     107311 E=     -402.4561166977 steps=  753 RMS= 0.74093E-03 Markov E=    -402.4561119     t=   428705.4
Qu     107312 E=     -382.9592306481 steps=  767 RMS= 0.91685E-03 Markov E=    -402.4561167     t=   428708.1
Qu     107313 E=     -402.4561253219 steps=  498 RMS= 0.89735E-03 Markov E=    -402.4561167     t=   428709.6
Qu     107314 E=     -395.9369677006 steps=  446 RMS= 0.86846E-03 Markov E=    -402.4561253     t=   428710.9
Qu     107315 E=     -402.4560743458 steps=  598 RMS= 0.99853E-03 Markov E=    -402.4561253     t=   428712.8
Qu     107316 E=     -402.4561266326 steps=  629 RMS= 0.93986E-03 Markov E=    -402.4560743     t=   428714.9
Qu     107317 E=     -388.3944426859 steps=  534 RMS= 0.98060E-03 Markov E=    -402.4561266     t=   428716.6
Qu     107318 E=     -385.9942842984 steps=  878 RMS= 0.87097E-03 Markov E=    -402.4561266     t=   428719.8
Qu     107319 E=     -402.4561401104 steps=  801 RMS= 0.92360E-03 Markov E=    -402.4561266     t=   428723.2
Qu     107320 E=     -386.3860814787 steps=  842 RMS= 0.77280E-03 Markov E=    -402.4561401     t=   428726.9
Qu     107321 E=     -402.4560701682 steps=  459 RMS= 0.89986E-03 Markov E=    -402.4561401     t=   428728.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107322  did not converge
Qu     107322 E=     -381.3304450171 steps=  994 RMS= 0.17502E-01 Markov E=    -402.4560702     t=   428733.0
Qu     107323 E=     -402.4560754648 steps=  345 RMS= 0.95510E-03 Markov E=    -402.4560702     t=   428734.0
Qu     107324 E=     -389.5436354023 steps=  692 RMS= 0.95314E-03 Markov E=    -402.4560755     t=   428736.8
Qu     107325 E=     -386.3066687739 steps=  765 RMS= 0.85815E-03 Markov E=    -402.4560755     t=   428740.0
Qu     107326 E=     -383.6287759559 steps=  673 RMS= 0.97181E-03 Markov E=    -402.4560755     t=   428742.6
Qu     107327 E=     -402.4561134513 steps=  736 RMS= 0.95176E-03 Markov E=    -402.4560755     t=   428745.7
Qu     107328 E=     -397.6597998071 steps=  691 RMS= 0.89196E-03 Markov E=    -402.4561135     t=   428748.5
Qu     107329 E=     -390.3406432521 steps=  845 RMS= 0.99459E-03 Markov E=    -397.6597998     t=   428752.1
Qu     107330 E=     -391.6688630654 steps=  632 RMS= 0.94122E-03 Markov E=    -397.6597998     t=   428754.5
Qu     107331 E=     -369.7375744728 steps=  851 RMS= 0.92022E-03 Markov E=    -397.6597998     t=   428758.1
Qu     107332 E=     -394.6427745278 steps=  505 RMS= 0.85008E-03 Markov E=    -397.6597998     t=   428759.9
Qu     107333 E=     -385.5337487426 steps=  574 RMS= 0.96962E-03 Markov E=    -397.6597998     t=   428762.0
Qu     107334 E=     -386.0882516903 steps=  838 RMS= 0.97386E-03 Markov E=    -397.6597998     t=   428765.0
Qu     107335 E=     -398.0777624034 steps=  401 RMS= 0.76354E-03 Markov E=    -397.6597998     t=   428766.1
Qu     107336 E=     -382.3294907836 steps=  543 RMS= 0.97319E-03 Markov E=    -398.0777624     t=   428767.9
Qu     107337 E=     -390.3208079921 steps=  719 RMS= 0.98869E-03 Markov E=    -398.0777624     t=   428770.3
Qu     107338 E=     -390.5053214581 steps=  534 RMS= 0.72312E-03 Markov E=    -398.0777624     t=   428771.9
Qu     107339 E=     -391.7792705377 steps=  633 RMS= 0.67606E-03 Markov E=    -398.0777624     t=   428774.0
Qu     107340 E=     -390.3207913710 steps=  872 RMS= 0.98426E-03 Markov E=    -398.0777624     t=   428777.1
Qu     107341 E=     -389.2838130203 steps=  583 RMS= 0.97732E-03 Markov E=    -398.0777624     t=   428778.9
Qu     107342 E=     -388.3764554326 steps=  439 RMS= 0.96128E-03 Markov E=    -398.0777624     t=   428780.1
Qu     107343 E=     -398.0777681260 steps=  387 RMS= 0.94653E-03 Markov E=    -398.0777624     t=   428781.2
Qu     107344 E=     -397.4015148041 steps=  620 RMS= 0.98063E-03 Markov E=    -398.0777681     t=   428783.2
Qu     107345 E=     -390.5071350614 steps=  705 RMS= 0.97716E-03 Markov E=    -397.4015148     t=   428785.6
Qu     107346 E=     -398.0787847790 steps=  739 RMS= 0.77262E-03 Markov E=    -397.4015148     t=   428788.1
Qu     107347 E=     -390.5051814688 steps=  579 RMS= 0.93663E-03 Markov E=    -398.0787848     t=   428789.9
Qu     107348 E=     -383.9441213807 steps=  869 RMS= 0.57145E-03 Markov E=    -398.0787848     t=   428792.8
Qu     107349 E=     -390.1153250509 steps=  825 RMS= 0.93226E-03 Markov E=    -398.0787848     t=   428795.7
Qu     107350 E=     -394.1421825379 steps=  676 RMS= 0.92991E-03 Markov E=    -398.0787848     t=   428798.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     107351 E=     -390.9698425851 steps=  719 RMS= 0.95647E-03 Markov E=    -398.0787848     t=   428800.5
Qu     107352 E=     -396.3068172355 steps=  914 RMS= 0.91257E-03 Markov E=    -398.0787848     t=   428803.9
Qu     107353 E=     -390.3206116960 steps=  763 RMS= 0.77704E-03 Markov E=    -398.0787848     t=   428806.5
Qu     107354 E=     -390.3207079575 steps=  406 RMS= 0.75359E-03 Markov E=    -398.0787848     t=   428807.6
Qu     107355 E=     -390.1847162559 steps=  603 RMS= 0.87472E-03 Markov E=    -398.0787848     t=   428809.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107356  did not converge
Qu     107356 E=  1011021.6378626850 steps= 6651 RMS= 0.96626E-02 Markov E=    -398.0787848     t=   428847.0
Qu     107357 E=     -390.4747155711 steps=  738 RMS= 0.94854E-03 Markov E=    -398.0787848     t=   428849.9
Qu     107358 E=     -378.5117721062 steps=  529 RMS= 0.58869E-03 Markov E=    -398.0787848     t=   428851.8
Qu     107359 E=     -390.3207655770 steps=  526 RMS= 0.91806E-03 Markov E=    -398.0787848     t=   428853.6
Qu     107360 E=     -397.5589106890 steps=  949 RMS= 0.97320E-03 Markov E=    -398.0787848     t=   428857.8
WARNING - Quench  107361  did not converge
Qu     107361 E=   564373.6555374531 steps=10000 RMS= 0.26130E-01 Markov E=    -397.5589107     t=   428911.0
Qu     107362 E=     -391.5892446019 steps=  560 RMS= 0.84930E-03 Markov E=    -397.5589107     t=   428912.8
Qu     107363 E=     -390.3206455887 steps=  958 RMS= 0.84750E-03 Markov E=    -397.5589107     t=   428916.2
Qu     107364 E=     -383.9512342215 steps=  812 RMS= 0.99097E-03 Markov E=    -397.5589107     t=   428918.9
Qu     107365 E=     -393.1223552625 steps=  862 RMS= 0.97135E-03 Markov E=    -397.5589107     t=   428922.0
Qu     107366 E=     -390.7734384447 steps=  480 RMS= 0.95364E-03 Markov E=    -397.5589107     t=   428923.4
Qu     107367 E=     -397.4777915057 steps=  412 RMS= 0.99416E-03 Markov E=    -397.5589107     t=   428924.6
Qu     107368 E=     -393.7658194061 steps=  831 RMS= 0.89108E-03 Markov E=    -397.5589107     t=   428927.5
Qu     107369 E=     -385.8299545747 steps=  929 RMS= 0.75274E-03 Markov E=    -397.5589107     t=   428930.8
Qu     107370 E=     -380.4745746111 steps=  436 RMS= 0.79613E-03 Markov E=    -397.5589107     t=   428932.1
Qu     107371 E=     -398.0779524179 steps=  721 RMS= 0.69827E-03 Markov E=    -397.5589107     t=   428934.6
Qu     107372 E=     -383.8103148636 steps=  627 RMS= 0.81519E-03 Markov E=    -398.0779524     t=   428936.6
Qu     107373 E=     -398.0753335002 steps=  792 RMS= 0.92901E-03 Markov E=    -398.0779524     t=   428939.4
Qu     107374 E=     1586.4508956867 steps= 1192 RMS= 0.58445E-03 Markov E=    -398.0753335     t=   428943.9
Qu     107375 E=     -383.9578900414 steps=  780 RMS= 0.56032E-03 Markov E=    -398.0753335     t=   428947.0
Qu     107376 E=     -400.8913239191 steps=  624 RMS= 0.85328E-03 Markov E=    -398.0753335     t=   428949.5
Qu     107377 E=     -390.2538210048 steps=  461 RMS= 0.82028E-03 Markov E=    -400.8913239     t=   428951.0
Qu     107378 E=     -383.9491280296 steps=  705 RMS= 0.96027E-03 Markov E=    -400.8913239     t=   428953.8
Qu     107379 E=     -378.8501636469 steps=  758 RMS= 0.82491E-03 Markov E=    -400.8913239     t=   428956.9
Qu     107380 E=     -388.2595579575 steps= 1140 RMS= 0.88365E-03 Markov E=    -400.8913239     t=   428962.1
Qu     107381 E=     -383.4441241619 steps=  742 RMS= 0.82253E-03 Markov E=    -400.8913239     t=   428965.1
Qu     107382 E=     -400.8913620142 steps=  536 RMS= 0.77383E-03 Markov E=    -400.8913239     t=   428967.1
Qu     107383 E=     -400.8913363415 steps=  380 RMS= 0.85842E-03 Markov E=    -400.8913620     t=   428968.2
Qu     107384 E=     -402.6142620461 steps=  592 RMS= 0.97067E-03 Markov E=    -400.8913363     t=   428970.5
Qu     107385 E=     -393.6753197161 steps=  697 RMS= 0.66227E-03 Markov E=    -402.6142620     t=   428973.3
Qu     107386 E=     -385.2129162177 steps=  708 RMS= 0.82406E-03 Markov E=    -402.6142620     t=   428976.1
Qu     107387 E=     -400.8733860357 steps=  750 RMS= 0.93647E-03 Markov E=    -402.6142620     t=   428979.3
Qu     107388 E=     -402.6142427883 steps=  481 RMS= 0.83753E-03 Markov E=    -402.6142620     t=   428981.0
Qu     107389 E=     -402.6142522938 steps=  621 RMS= 0.87731E-03 Markov E=    -402.6142428     t=   428983.4
Qu     107390 E=     -383.2703211848 steps=  907 RMS= 0.96518E-03 Markov E=    -402.6142523     t=   428987.3
Qu     107391 E=     -398.1204810835 steps=  656 RMS= 0.88263E-03 Markov E=    -402.6142523     t=   428989.5
Qu     107392 E=     -402.6142696441 steps=  701 RMS= 0.89680E-03 Markov E=    -402.6142523     t=   428992.4
Qu     107393 E=     -371.2783521395 steps=  456 RMS= 0.91156E-03 Markov E=    -402.6142696     t=   428993.9
Qu     107394 E=     -402.6142194796 steps=  748 RMS= 0.92701E-03 Markov E=    -402.6142696     t=   428997.1
Qu     107395 E=     -375.5410992770 steps=  556 RMS= 0.77106E-03 Markov E=    -402.6142195     t=   428999.0
Qu     107396 E=     -401.7401539037 steps=  972 RMS= 0.94831E-03 Markov E=    -402.6142195     t=   429003.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107397  did not converge
Qu     107397 E=     -388.3140939088 steps=  984 RMS=  33.271     Markov E=    -402.6142195     t=   429007.8
Qu     107398 E=     -376.2765223226 steps=  817 RMS= 0.98479E-03 Markov E=    -402.6142195     t=   429011.1
Qu     107399 E=     -383.6340503320 steps=  944 RMS= 0.67306E-03 Markov E=    -402.6142195     t=   429015.3
Qu     107400 E=     -402.2316504933 steps=  469 RMS= 0.81842E-03 Markov E=    -402.6142195     t=   429016.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     107401 E=     -397.5363137256 steps=  625 RMS= 0.82356E-03 Markov E=    -402.2316505     t=   429019.4
Qu     107402 E=     -380.7009608114 steps=  602 RMS= 0.90053E-03 Markov E=    -402.2316505     t=   429021.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107403  did not converge
Qu     107403 E=   558545.5966790557 steps= 6892 RMS= 0.16567E-01 Markov E=    -402.2316505     t=   429054.2
WARNING - Quench  107404  did not converge
Qu     107404 E=  1621349.9219884220 steps=10000 RMS=  3.4931     Markov E=    -402.2316505     t=   429099.0
Qu     107405 E=     -388.6558540537 steps=  887 RMS= 0.82135E-03 Markov E=    -402.2316505     t=   429102.8
Qu     107406 E=     -402.6142656610 steps=  682 RMS= 0.73749E-03 Markov E=    -402.2316505     t=   429105.6
Qu     107407 E=     -402.6142456066 steps=  397 RMS= 0.99258E-03 Markov E=    -402.6142657     t=   429106.8
Qu     107408 E=     -402.6141923681 steps=  725 RMS= 0.99057E-03 Markov E=    -402.6142456     t=   429109.8
Qu     107409 E=     -386.3398023688 steps=  828 RMS= 0.88742E-03 Markov E=    -402.6141924     t=   429113.4
WARNING - Quench  107410  did not converge
Qu     107410 E=   401934.3773656079 steps=10000 RMS=  1.2938     Markov E=    -402.6141924     t=   429160.0
Qu     107411 E=     -392.7100373212 steps=  563 RMS= 0.82706E-03 Markov E=    -402.6141924     t=   429162.1
Qu     107412 E=     -393.8767221591 steps=  624 RMS= 0.84424E-03 Markov E=    -402.6141924     t=   429164.5
Qu     107413 E=     -389.7661812685 steps=  786 RMS= 0.88476E-03 Markov E=    -402.6141924     t=   429167.8
Qu     107414 E=     -376.2366408914 steps=  710 RMS= 0.85799E-03 Markov E=    -402.6141924     t=   429170.3
Qu     107415 E=     -395.9343792176 steps=  726 RMS= 0.94520E-03 Markov E=    -402.6141924     t=   429173.4
Qu     107416 E=     -402.6142645151 steps=  693 RMS= 0.95256E-03 Markov E=    -402.6141924     t=   429176.2
Qu     107417 E=     -390.4455274873 steps=  483 RMS= 0.97129E-03 Markov E=    -402.6142645     t=   429177.8
Qu     107418 E=     -391.6648095237 steps=  640 RMS= 0.97000E-03 Markov E=    -402.6142645     t=   429180.3
Qu     107419 E=     -387.2327676405 steps=  986 RMS= 0.56927E-03 Markov E=    -402.6142645     t=   429184.6
Qu     107420 E=     -402.6142502082 steps=  351 RMS= 0.91737E-03 Markov E=    -402.6142645     t=   429185.6
Qu     107421 E=     -372.4559962847 steps=  700 RMS= 0.96518E-03 Markov E=    -402.6142502     t=   429188.4
Qu     107422 E=     -402.6142487826 steps=  441 RMS= 0.91408E-03 Markov E=    -402.6142502     t=   429189.8
Qu     107423 E=     -380.5224090855 steps=  535 RMS= 0.94555E-03 Markov E=    -402.6142488     t=   429191.7
Qu     107424 E=     -402.6142469099 steps=  646 RMS= 0.91613E-03 Markov E=    -402.6142488     t=   429194.3
Qu     107425 E=     -402.2322282514 steps=  656 RMS= 0.96574E-03 Markov E=    -402.6142469     t=   429196.9
Qu     107426 E=     -397.4245763110 steps=  653 RMS= 0.82967E-03 Markov E=    -402.2322283     t=   429199.5
Qu     107427 E=     -401.4613043014 steps=  472 RMS= 0.90574E-03 Markov E=    -402.2322283     t=   429201.1
Qu     107428 E=     -381.3315326653 steps=  690 RMS= 0.83464E-03 Markov E=    -401.4613043     t=   429203.9
Qu     107429 E=     -388.0365948119 steps=  506 RMS= 0.99805E-03 Markov E=    -401.4613043     t=   429205.7
Qu     107430 E=     -388.8747834257 steps=  635 RMS= 0.98785E-03 Markov E=    -401.4613043     t=   429208.3
Qu     107431 E=     -391.3542640733 steps=  537 RMS= 0.89363E-03 Markov E=    -401.4613043     t=   429210.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107432  did not converge
Qu     107432 E=     1609.9637750753 steps=  108 RMS=  19777.     Markov E=    -401.4613043     t=   429211.0
TRP   2 in SEG  1 has failed the amide bond check with angle62.505 IICD=     6
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle78.381 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     107433 E=     -387.9594838294 steps=  731 RMS= 0.96651E-03 Markov E=    -401.4613043     t=   429213.8
Qu     107434 E=     -391.6025233973 steps=  707 RMS= 0.79249E-03 Markov E=    -401.4613043     t=   429216.7
Qu     107435 E=     -399.9779223511 steps=  797 RMS= 0.76904E-03 Markov E=    -401.4613043     t=   429220.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107436  did not converge
Qu     107436 E=  1011670.4573897710 steps= 7429 RMS= 0.53712E-02 Markov E=    -399.9779224     t=   429257.8
Qu     107437 E=     -386.4969759845 steps=  480 RMS= 0.98346E-03 Markov E=    -399.9779224     t=   429259.5
Qu     107438 E=     -399.9384213020 steps=  687 RMS= 0.71739E-03 Markov E=    -399.9779224     t=   429262.2
Qu     107439 E=     -399.9779039786 steps=  635 RMS= 0.96272E-03 Markov E=    -399.9384213     t=   429264.7
Qu     107440 E=     -389.2887705346 steps=  599 RMS= 0.88809E-03 Markov E=    -399.9779040     t=   429267.0
Qu     107441 E=     -390.3633554111 steps=  642 RMS= 0.93730E-03 Markov E=    -399.9779040     t=   429269.5
Qu     107442 E=     -399.9779153203 steps=  743 RMS= 0.55681E-03 Markov E=    -399.9779040     t=   429272.6
Qu     107443 E=     -391.1285625393 steps=  771 RMS= 0.77452E-03 Markov E=    -399.9779153     t=   429275.9
Qu     107444 E=     -390.9990301285 steps=  745 RMS= 0.96976E-03 Markov E=    -399.9779153     t=   429279.0
Qu     107445 E=     -394.9363937074 steps=  484 RMS= 0.94517E-03 Markov E=    -399.9779153     t=   429280.7
Qu     107446 E=     -399.9779268774 steps=  487 RMS= 0.75173E-03 Markov E=    -399.9779153     t=   429282.3
Qu     107447 E=     2083.3700156346 steps=  842 RMS= 0.95088E-03 Markov E=    -399.9779269     t=   429285.9
Qu     107448 E=     -399.9779385236 steps=  712 RMS= 0.48517E-03 Markov E=    -399.9779269     t=   429288.8
Qu     107449 E=     -401.6264855639 steps=  623 RMS= 0.83314E-03 Markov E=    -399.9779385     t=   429291.2
Qu     107450 E=     -397.3896438671 steps=  644 RMS= 0.97397E-03 Markov E=    -401.6264856     t=   429293.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench  107451  did not converge
Qu     107451 E=  1014886.9673826810 steps=10000 RMS= 0.12699     Markov E=    -401.6264856     t=   429340.6
Qu     107452 E=     -401.6264822573 steps=  371 RMS= 0.94691E-03 Markov E=    -401.6264856     t=   429341.6
WARNING - Quench  107453  did not converge
Qu     107453 E=  1031958.0451530130 steps=10000 RMS=  5.6835     Markov E=    -401.6264823     t=   429385.6
Qu     107454 E=     -391.0529999892 steps=  456 RMS= 0.93286E-03 Markov E=    -401.6264823     t=   429386.9
Qu     107455 E=     -389.1719284839 steps=  655 RMS= 0.99496E-03 Markov E=    -401.6264823     t=   429389.0
Qu     107456 E=     -390.0557917748 steps=  988 RMS= 0.66590E-03 Markov E=    -401.6264823     t=   429392.6
Qu     107457 E=     -382.5772098836 steps=  860 RMS= 0.94860E-03 Markov E=    -401.6264823     t=   429395.6
Qu     107458 E=     -389.6174438863 steps=  476 RMS= 0.94213E-03 Markov E=    -401.6264823     t=   429397.0
Qu     107459 E=     -401.6264590340 steps=  632 RMS= 0.86211E-03 Markov E=    -401.6264823     t=   429399.1
Qu     107460 E=     -401.6264372345 steps=  382 RMS= 0.94852E-03 Markov E=    -401.6264590     t=   429400.2
Qu     107461 E=     -383.6455458838 steps=  843 RMS= 0.87655E-03 Markov E=    -401.6264372     t=   429403.3
Qu     107462 E=     -393.7430246252 steps=  732 RMS= 0.96247E-03 Markov E=    -401.6264372     t=   429405.8
Qu     107463 E=     -386.3291851173 steps=  710 RMS= 0.95109E-03 Markov E=    -401.6264372     t=   429408.1
Qu     107464 E=     -378.8083265412 steps=  834 RMS= 0.90619E-03 Markov E=    -401.6264372     t=   429410.9
Qu     107465 E=     -389.4581050311 steps= 1066 RMS= 0.33286E-03 Markov E=    -401.6264372     t=   429414.9
Qu     107466 E=     -389.7995793214 steps=  924 RMS= 0.69451E-03 Markov E=    -401.6264372     t=   429418.2
Qu     107467 E=     -388.9925794170 steps=  488 RMS= 0.99898E-03 Markov E=    -401.6264372     t=   429419.6
Qu     107468 E=     -401.6264845768 steps=  451 RMS= 0.88939E-03 Markov E=    -401.6264372     t=   429420.9
Qu     107469 E=     -395.3256770161 steps=  501 RMS= 0.70421E-03 Markov E=    -401.6264846     t=   429422.4
Qu     107470 E=     -399.9384327007 steps=  481 RMS= 0.82134E-03 Markov E=    -401.6264846     t=   429423.9
Qu     107471 E=     -379.2642460244 steps=  593 RMS= 0.80942E-03 Markov E=    -399.9384327     t=   429425.7
Qu     107472 E=     -399.9384222199 steps=  347 RMS= 0.99974E-03 Markov E=    -399.9384327     t=   429426.6
Qu     107473 E=     -399.9778987917 steps=  701 RMS= 0.90378E-03 Markov E=    -399.9384222     t=   429429.0
Qu     107474 E=     -385.1879987005 steps=  625 RMS= 0.99123E-03 Markov E=    -399.9778988     t=   429431.0
Qu     107475 E=     -395.6107647480 steps=  731 RMS= 0.97724E-03 Markov E=    -399.9778988     t=   429433.5
Qu     107476 E=     -387.4613059600 steps=  733 RMS= 0.70803E-03 Markov E=    -399.9778988     t=   429436.0
Qu     107477 E=     -396.5809976204 steps=  587 RMS= 0.77769E-03 Markov E=    -399.9778988     t=   429437.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107478  did not converge
Qu     107478 E=   151840.3901570517 steps= 4860 RMS= 0.11313E-02 Markov E=    -399.9778988     t=   429464.1
Qu     107479 E=     -395.7355490540 steps=  969 RMS= 0.75065E-03 Markov E=    -399.9778988     t=   429468.3
Qu     107480 E=     -399.9779460142 steps= 1021 RMS= 0.73098E-03 Markov E=    -399.9778988     t=   429473.0
Qu     107481 E=     -385.9155219930 steps=  593 RMS= 0.98706E-03 Markov E=    -399.9779460     t=   429475.1
WARNING - Quench  107482  did not converge
Qu     107482 E=  1011378.6525158900 steps=10000 RMS=  2.3470     Markov E=    -399.9779460     t=   429521.4
Qu     107483 E=     -395.1824934047 steps=  424 RMS= 0.91048E-03 Markov E=    -399.9779460     t=   429522.6
Qu     107484 E=     -399.9779249978 steps=  416 RMS= 0.73829E-03 Markov E=    -399.9779460     t=   429523.7
Qu     107485 E=     -399.9779121145 steps=  726 RMS= 0.88269E-03 Markov E=    -399.9779250     t=   429526.3
Qu     107486 E=     -391.7723054482 steps=  640 RMS= 0.97625E-03 Markov E=    -399.9779121     t=   429528.3
Qu     107487 E=     2947.3124452135 steps=  770 RMS= 0.93053E-03 Markov E=    -399.9779121     t=   429531.5
Qu     107488 E=     -399.0746732651 steps=  581 RMS= 0.60733E-03 Markov E=    -399.9779121     t=   429533.7
Qu     107489 E=     -399.3852274331 steps=  516 RMS= 0.87114E-03 Markov E=    -399.9779121     t=   429535.5
Qu     107490 E=     -386.3291492426 steps=  586 RMS= 0.99524E-03 Markov E=    -399.3852274     t=   429537.7
Qu     107491 E=     -393.0873454578 steps=  455 RMS= 0.91594E-03 Markov E=    -399.3852274     t=   429539.2
Qu     107492 E=     -399.9779056198 steps=  401 RMS= 0.85299E-03 Markov E=    -399.3852274     t=   429540.5
Qu     107493 E=     -386.3291467599 steps=  792 RMS= 0.81291E-03 Markov E=    -399.9779056     t=   429543.8
Qu     107494 E=     -402.1516162964 steps=  413 RMS= 0.80059E-03 Markov E=    -399.9779056     t=   429545.1
Qu     107495 E=     -390.2974680295 steps=  992 RMS= 0.69381E-03 Markov E=    -402.1516163     t=   429549.6
Qu     107496 E=   147257.4767473885 steps= 5521 RMS= 0.90069E-03 Markov E=    -402.1516163     t=   429578.5
Qu     107497 E=     -380.7241041151 steps=  674 RMS= 0.68766E-03 Markov E=    -402.1516163     t=   429580.7
Qu     107498 E=     -388.4499231755 steps=  876 RMS= 0.47860E-03 Markov E=    -402.1516163     t=   429583.7
Qu     107499 E=     -390.2974903864 steps=  834 RMS= 0.73171E-03 Markov E=    -402.1516163     t=   429586.6
Qu     107500 E=     -391.4561833621 steps=  821 RMS= 0.98623E-03 Markov E=    -402.1516163     t=   429589.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     107501 E=     -400.5769436417 steps=  693 RMS= 0.69254E-03 Markov E=    -402.1516163     t=   429591.9
Qu     107502 E=     -389.6587196827 steps=  506 RMS= 0.63779E-03 Markov E=    -402.1516163     t=   429593.4
Qu     107503 E=     -400.5245970195 steps=  873 RMS= 0.70344E-03 Markov E=    -402.1516163     t=   429596.6
Qu     107504 E=     -397.6460869358 steps=  634 RMS= 0.91688E-03 Markov E=    -402.1516163     t=   429598.7
Qu     107505 E=     -402.1515382327 steps=  417 RMS= 0.92931E-03 Markov E=    -402.1516163     t=   429599.9
Qu     107506 E=     -402.1517617873 steps=  520 RMS= 0.99168E-03 Markov E=    -402.1515382     t=   429601.5
Qu     107507 E=     -402.1516152353 steps=  398 RMS= 0.93679E-03 Markov E=    -402.1517618     t=   429602.6
Qu     107508 E=     2094.0095215068 steps=  479 RMS= 0.98069E-03 Markov E=    -402.1516152     t=   429604.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107509  did not converge
Qu     107509 E=   416872.9151749543 steps= 5077 RMS= 0.27144E-02 Markov E=    -402.1516152     t=   429626.9
Qu     107510 E=     -389.8735820939 steps=  659 RMS= 0.95955E-03 Markov E=    -402.1516152     t=   429629.5
Qu     107511 E=     -398.6662878138 steps=  706 RMS= 0.90436E-03 Markov E=    -402.1516152     t=   429632.4
Qu     107512 E=     -390.2974268279 steps=  686 RMS= 0.88064E-03 Markov E=    -402.1516152     t=   429635.1
Qu     107513 E=     -395.2028067579 steps=  517 RMS= 0.81105E-03 Markov E=    -402.1516152     t=   429636.9
Qu     107514 E=     -402.1516182324 steps=  412 RMS= 0.91514E-03 Markov E=    -402.1516152     t=   429638.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107515  did not converge
Qu     107515 E=   716357.0075150119 steps= 8094 RMS= 0.11762E-01 Markov E=    -402.1516182     t=   429678.9
TRP   9 in SEG  1 has undergone CA inversion. IICD=    95
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     107516 E=     -396.0477752582 steps=  622 RMS= 0.93174E-03 Markov E=    -402.1516182     t=   429680.9
Qu     107517 E=     -402.1515878569 steps=  714 RMS= 0.93237E-03 Markov E=    -402.1516182     t=   429683.4
Qu     107518 E=     -378.1863102872 steps=  477 RMS= 0.90363E-03 Markov E=    -402.1515879     t=   429684.8
Qu     107519 E=     -402.1516239529 steps=  451 RMS= 0.94267E-03 Markov E=    -402.1515879     t=   429686.1
Qu     107520 E=     -395.3635345770 steps=  508 RMS= 0.92551E-03 Markov E=    -402.1516240     t=   429687.6
Qu     107521 E=     -389.0250695464 steps=  525 RMS= 0.80845E-03 Markov E=    -402.1516240     t=   429689.3
Qu     107522 E=     -402.1516224544 steps=  411 RMS= 0.93658E-03 Markov E=    -402.1516240     t=   429690.4
Qu     107523 E=     -388.4499703397 steps=  706 RMS= 0.91583E-03 Markov E=    -402.1516225     t=   429692.7
Qu     107524 E=     -389.5861359995 steps=  579 RMS= 0.91722E-03 Markov E=    -402.1516225     t=   429694.5
Qu     107525 E=     -393.0643498497 steps=  501 RMS= 0.73486E-03 Markov E=    -402.1516225     t=   429696.0
Qu     107526 E=     -402.1516295762 steps=  465 RMS= 0.92015E-03 Markov E=    -402.1516225     t=   429697.4
Qu     107527 E=     -402.1516083083 steps=  544 RMS= 0.97947E-03 Markov E=    -402.1516296     t=   429699.1
Qu     107528 E=     -402.1516280559 steps=  465 RMS= 0.77849E-03 Markov E=    -402.1516083     t=   429700.5
Qu     107529 E=     -391.8276485019 steps=  519 RMS= 0.82857E-03 Markov E=    -402.1516281     t=   429702.0
Qu     107530 E=     -392.6708496179 steps=  747 RMS= 0.90910E-03 Markov E=    -402.1516281     t=   429704.7
Qu     107531 E=     -401.8160811084 steps=  452 RMS= 0.86495E-03 Markov E=    -402.1516281     t=   429706.0
Qu     107532 E=     -392.2713597177 steps=  494 RMS= 0.90844E-03 Markov E=    -401.8160811     t=   429707.5
Qu     107533 E=     -391.6565945301 steps=  722 RMS= 0.98960E-03 Markov E=    -401.8160811     t=   429709.9
Qu     107534 E=     -396.1835373734 steps=  450 RMS= 0.99620E-03 Markov E=    -401.8160811     t=   429711.4
Qu     107535 E=     -387.7729557808 steps=  512 RMS= 0.94766E-03 Markov E=    -401.8160811     t=   429713.2
Qu     107536 E=     -383.0655074661 steps=  789 RMS= 0.84158E-03 Markov E=    -401.8160811     t=   429716.5
Qu     107537 E=     -381.1617006410 steps=  634 RMS= 0.98659E-03 Markov E=    -401.8160811     t=   429719.0
Qu     107538 E=     -393.3190839743 steps=  946 RMS= 0.83205E-03 Markov E=    -401.8160811     t=   429723.3
Qu     107539 E=     -384.6738467995 steps=  517 RMS= 0.85997E-03 Markov E=    -401.8160811     t=   429725.0
Qu     107540 E=     -401.9507852060 steps=  523 RMS= 0.96498E-03 Markov E=    -401.8160811     t=   429726.9
Qu     107541 E=     -389.1230191029 steps=  525 RMS= 0.94500E-03 Markov E=    -401.9507852     t=   429728.8
Qu     107542 E=     -401.9507719886 steps=  380 RMS= 0.97429E-03 Markov E=    -401.9507852     t=   429729.9
Qu     107543 E=     2073.1526732522 steps=  685 RMS= 0.60381E-03 Markov E=    -401.9507720     t=   429732.7
Qu     107544 E=     -402.1516246549 steps=  587 RMS= 0.89312E-03 Markov E=    -401.9507720     t=   429735.0
Qu     107545 E=     -402.1516434149 steps=  472 RMS= 0.87906E-03 Markov E=    -402.1516247     t=   429736.6
Qu     107546 E=     -389.2092414783 steps=  671 RMS= 0.99121E-03 Markov E=    -402.1516434     t=   429739.3
Qu     107547 E=     -379.2633543882 steps=  799 RMS= 0.99141E-03 Markov E=    -402.1516434     t=   429742.7
Qu     107548 E=     -394.0101434159 steps=  482 RMS= 0.99631E-03 Markov E=    -402.1516434     t=   429744.4
Qu     107549 E=     -393.1368422280 steps=  623 RMS= 0.90811E-03 Markov E=    -402.1516434     t=   429746.8
Qu     107550 E=     -402.1516041011 steps=  415 RMS= 0.99393E-03 Markov E=    -402.1516434     t=   429748.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     107551 E=     -402.1516082865 steps=  365 RMS= 0.98811E-03 Markov E=    -402.1516041     t=   429749.2
Qu     107552 E=     -393.5444236731 steps=  455 RMS= 0.89698E-03 Markov E=    -402.1516083     t=   429750.6
Qu     107553 E=     -393.8733520419 steps=  721 RMS= 0.91403E-03 Markov E=    -402.1516083     t=   429753.5
WARNING - Quench  107554  did not converge
Qu     107554 E=  1011668.7022595130 steps=10000 RMS=  1.2842     Markov E=    -402.1516083     t=   429807.9
Qu     107555 E=     -386.6624506939 steps=  892 RMS= 0.82636E-03 Markov E=    -402.1516083     t=   429811.7
Qu     107556 E=     -391.2924849842 steps=  717 RMS= 0.84234E-03 Markov E=    -402.1516083     t=   429814.7
Qu     107557 E=     -390.2975354695 steps=  897 RMS= 0.94700E-03 Markov E=    -402.1516083     t=   429818.6
Qu     107558 E=     -393.5445027613 steps=  572 RMS= 0.78868E-03 Markov E=    -402.1516083     t=   429820.8
Qu     107559 E=     -397.6775453270 steps=  425 RMS= 0.96588E-03 Markov E=    -402.1516083     t=   429822.1
Qu     107560 E=     -379.3417852428 steps=  713 RMS= 0.80641E-03 Markov E=    -402.1516083     t=   429825.0
Qu     107561 E=     -403.4205083429 steps=  513 RMS= 0.84925E-03 Markov E=    -402.1516083     t=   429826.8
Qu     107562 E=     -395.2605798139 steps=  734 RMS= 0.93398E-03 Markov E=    -403.4205083     t=   429829.7
WARNING - Quench  107563  did not converge
Qu     107563 E=  1250298.7765688730 steps=10000 RMS=  1.0684     Markov E=    -403.4205083     t=   429875.7
Qu     107564 E=     -405.6533947058 steps=  379 RMS= 0.85672E-03 Markov E=    -403.4205083     t=   429876.7
Qu     107565 E=     -388.8301823947 steps=  535 RMS= 0.96080E-03 Markov E=    -405.6533947     t=   429878.4
Qu     107566 E=     -394.1651885344 steps=  720 RMS= 0.87980E-03 Markov E=    -405.6533947     t=   429880.9
Qu     107567 E=     -392.1788859527 steps=  411 RMS= 0.82997E-03 Markov E=    -405.6533947     t=   429882.0
Qu     107568 E=     -381.8102625654 steps=  660 RMS= 0.99611E-03 Markov E=    -405.6533947     t=   429884.2
Qu     107569 E=     -382.7961546403 steps=  831 RMS= 0.97975E-03 Markov E=    -405.6533947     t=   429887.1
Qu     107570 E=     -392.8701711168 steps=  786 RMS= 0.95458E-03 Markov E=    -405.6533947     t=   429889.7
Qu     107571 E=     -395.4767562642 steps=  934 RMS= 0.92943E-03 Markov E=    -405.6533947     t=   429893.8
Qu     107572 E=     -406.1116332403 steps=  424 RMS= 0.86178E-03 Markov E=    -405.6533947     t=   429895.1
Qu     107573 E=     -386.6396380195 steps=  880 RMS= 0.74440E-03 Markov E=    -406.1116332     t=   429899.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107574  did not converge
Qu     107574 E=   552318.9112472278 steps= 9106 RMS= 0.22332E-02 Markov E=    -406.1116332     t=   429940.8
Qu     107575 E=     -403.4371678401 steps=  480 RMS= 0.93021E-03 Markov E=    -406.1116332     t=   429942.5
Qu     107576 E=     -403.4713336678 steps=  788 RMS= 0.88422E-03 Markov E=    -406.1116332     t=   429945.8
Qu     107577 E=     -396.4541652895 steps=  671 RMS= 0.99040E-03 Markov E=    -406.1116332     t=   429948.5
Qu     107578 E=     -403.4371581605 steps=  568 RMS= 0.79661E-03 Markov E=    -406.1116332     t=   429950.7
Qu     107579 E=     -401.5090395488 steps=  746 RMS= 0.97424E-03 Markov E=    -406.1116332     t=   429953.7
Qu     107580 E=     -395.6314711249 steps=  474 RMS= 0.82944E-03 Markov E=    -406.1116332     t=   429955.3
Qu     107581 E=     -396.6415982578 steps=  458 RMS= 0.83885E-03 Markov E=    -406.1116332     t=   429956.8
Qu     107582 E=     -396.6417575123 steps=  536 RMS= 0.93918E-03 Markov E=    -406.1116332     t=   429958.7
Qu     107583 E=     -396.0493998378 steps=  821 RMS= 0.75600E-03 Markov E=    -406.1116332     t=   429962.1
Qu     107584 E=     -396.4892052490 steps=  651 RMS= 0.54892E-03 Markov E=    -406.1116332     t=   429964.6
Qu     107585 E=     -403.4371926696 steps=  480 RMS= 0.83231E-03 Markov E=    -406.1116332     t=   429966.2
Qu     107586 E=     -385.7574091031 steps=  765 RMS= 0.86136E-03 Markov E=    -406.1116332     t=   429969.3
Qu     107587 E=     -402.4160972208 steps=  400 RMS= 0.88348E-03 Markov E=    -406.1116332     t=   429970.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107588  did not converge
Qu     107588 E=   416871.1255916174 steps= 6085 RMS= 0.12766E-01 Markov E=    -406.1116332     t=   429999.1
Qu     107589 E=     -401.5087070173 steps=  799 RMS= 0.95890E-03 Markov E=    -406.1116332     t=   430001.9
Qu     107590 E=     -396.8341951477 steps=  639 RMS= 0.75699E-03 Markov E=    -406.1116332     t=   430004.0
Qu     107591 E=     -396.6452545425 steps=  644 RMS= 0.48564E-03 Markov E=    -406.1116332     t=   430006.1
Qu     107592 E=     -395.6646459123 steps=  390 RMS= 0.96060E-03 Markov E=    -406.1116332     t=   430007.2
Qu     107593 E=     -396.6754956875 steps=  711 RMS= 0.82476E-03 Markov E=    -406.1116332     t=   430009.6
Qu     107594 E=     -396.4897703076 steps=  737 RMS= 0.78122E-03 Markov E=    -406.1116332     t=   430012.0
WARNING - Quench  107595  did not converge
Qu     107595 E=   991592.8179194236 steps=10000 RMS= 0.40220     Markov E=    -406.1116332     t=   430055.6
Qu     107596 E=     -398.1279079014 steps=  441 RMS= 0.90369E-03 Markov E=    -406.1116332     t=   430056.9
Qu     107597 E=     -394.7389138771 steps=  476 RMS= 0.93294E-03 Markov E=    -406.1116332     t=   430058.3
Qu     107598 E=     -386.6294249063 steps=  673 RMS= 0.95567E-03 Markov E=    -406.1116332     t=   430060.5
Qu     107599 E=     -396.4095507259 steps=  522 RMS= 0.96258E-03 Markov E=    -406.1116332     t=   430062.1
Qu     107600 E=     -386.2375467040 steps=  697 RMS= 0.68926E-03 Markov E=    -406.1116332     t=   430064.4
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     107601 E=     -396.4986298308 steps=  803 RMS= 0.83028E-03 Markov E=    -406.1116332     t=   430067.2
Qu     107602 E=     -390.9248380440 steps=  750 RMS= 0.99132E-03 Markov E=    -406.1116332     t=   430069.7
Qu     107603 E=     -399.7376159729 steps=  780 RMS= 0.88881E-03 Markov E=    -406.1116332     t=   430072.4
Qu     107604 E=     -399.4393369527 steps=  467 RMS= 0.92860E-03 Markov E=    -406.1116332     t=   430073.8
Qu     107605 E=     -392.0650727629 steps=  625 RMS= 0.80762E-03 Markov E=    -406.1116332     t=   430075.7
Qu     107606 E=     -392.8511095418 steps=  496 RMS= 0.98480E-03 Markov E=    -406.1116332     t=   430077.2
Qu     107607 E=     -403.4371522404 steps=  413 RMS= 0.93540E-03 Markov E=    -406.1116332     t=   430078.4
Qu     107608 E=     -398.3792065979 steps=  808 RMS= 0.80505E-03 Markov E=    -406.1116332     t=   430081.1
Qu     107609 E=     -403.4371657116 steps=  483 RMS= 0.87171E-03 Markov E=    -406.1116332     t=   430082.6
Qu     107610 E=     -406.1116325877 steps=  388 RMS= 0.99644E-03 Markov E=    -406.1116332     t=   430083.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107611  did not converge
Qu     107611 E=   403331.1724632275 steps= 9451 RMS= 0.33278E-02 Markov E=    -406.1116326     t=   430125.1
Qu     107612 E=     -400.2895179415 steps=  827 RMS= 0.78621E-03 Markov E=    -406.1116326     t=   430128.0
Qu     107613 E=     -406.1116060531 steps=  314 RMS= 0.93005E-03 Markov E=    -406.1116326     t=   430128.8
Qu     107614 E=     -392.3340570840 steps=  522 RMS= 0.98707E-03 Markov E=    -406.1116061     t=   430130.4
Qu     107615 E=     -406.1469328399 steps=  406 RMS= 0.93409E-03 Markov E=    -406.1116061     t=   430131.5
Qu     107616 E=     -394.0003862337 steps=  448 RMS= 0.98137E-03 Markov E=    -406.1469328     t=   430132.8
Qu     107617 E=     -395.4415437101 steps=  674 RMS= 0.95484E-03 Markov E=    -406.1469328     t=   430135.0
Qu     107618 E=     -397.6822734612 steps=  935 RMS= 0.85875E-03 Markov E=    -406.1469328     t=   430138.3
Qu     107619 E=     -406.1469143878 steps=  437 RMS= 0.98098E-03 Markov E=    -406.1469328     t=   430139.6
Qu     107620 E=     -397.3838345658 steps=  437 RMS= 0.98673E-03 Markov E=    -406.1469144     t=   430140.8
Qu     107621 E=     -396.0686368329 steps=  408 RMS= 0.84268E-03 Markov E=    -406.1469144     t=   430141.9
Qu     107622 E=     -395.6342552238 steps=  593 RMS= 0.82407E-03 Markov E=    -406.1469144     t=   430143.8
Qu     107623 E=     3312.4712312164 steps=  728 RMS= 0.83318E-03 Markov E=    -406.1469144     t=   430146.9
Qu     107624 E=     -391.5732221565 steps=  800 RMS= 0.68587E-03 Markov E=    -406.1469144     t=   430150.1
WARNING - Quench  107625  did not converge
Qu     107625 E=   969205.4017961910 steps=10000 RMS= 0.96311     Markov E=    -406.1469144     t=   430204.6
Qu     107626 E=     -394.4719908488 steps=  819 RMS= 0.76561E-03 Markov E=    -406.1469144     t=   430208.0
Qu     107627 E=     -395.7793540110 steps=  676 RMS= 0.97648E-03 Markov E=    -406.1469144     t=   430210.6
Qu     107628 E=     -406.1469354068 steps=  562 RMS= 0.90384E-03 Markov E=    -406.1469144     t=   430212.7
Qu     107629 E=     -395.8712905798 steps=  984 RMS= 0.82443E-03 Markov E=    -406.1469354     t=   430216.8
Qu     107630 E=     -393.6818382036 steps=  766 RMS= 0.71541E-03 Markov E=    -406.1469354     t=   430219.9
Qu     107631 E=     -395.4416242538 steps=  897 RMS= 0.84159E-03 Markov E=    -406.1469354     t=   430223.7
Qu     107632 E=     -401.4068257711 steps=  695 RMS= 0.80767E-03 Markov E=    -406.1469354     t=   430226.4
Qu     107633 E=     -395.1049378426 steps=  535 RMS= 0.92822E-03 Markov E=    -406.1469354     t=   430228.3
Qu     107634 E=     -395.4313452046 steps=  801 RMS= 0.70033E-03 Markov E=    -406.1469354     t=   430231.6
Qu     107635 E=     -406.1469196499 steps=  390 RMS= 0.92151E-03 Markov E=    -406.1469354     t=   430232.8
Qu     107636 E=     -394.9049782928 steps=  559 RMS= 0.81823E-03 Markov E=    -406.1469196     t=   430234.7
Qu     107637 E=     -388.8940724719 steps=  940 RMS= 0.92145E-03 Markov E=    -406.1469196     t=   430238.7
Qu     107638 E=     -383.8115945064 steps=  497 RMS= 0.94103E-03 Markov E=    -406.1469196     t=   430240.4
Qu     107639 E=     -405.7526270128 steps=  439 RMS= 0.99103E-03 Markov E=    -406.1469196     t=   430241.8
Qu     107640 E=     -395.4414026282 steps=  859 RMS= 0.88686E-03 Markov E=    -405.7526270     t=   430245.4
Qu     107641 E=     -398.9366617619 steps=  735 RMS= 0.97975E-03 Markov E=    -405.7526270     t=   430248.4
Qu     107642 E=     -390.0283721644 steps=  852 RMS= 0.58301E-03 Markov E=    -405.7526270     t=   430252.1
Qu     107643 E=     -387.0328945759 steps=  457 RMS= 0.92269E-03 Markov E=    -405.7526270     t=   430253.5
Qu     107644 E=     -402.4844928387 steps= 1006 RMS= 0.48764E-03 Markov E=    -405.7526270     t=   430257.9
Qu     107645 E=     -394.2906014595 steps=  825 RMS= 0.79185E-03 Markov E=    -405.7526270     t=   430261.4
Qu     107646 E=     -395.6343023074 steps=  522 RMS= 0.86590E-03 Markov E=    -405.7526270     t=   430263.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107647  did not converge
Qu     107647 E=     -400.2512633765 steps=  968 RMS= 0.29527E-01 Markov E=    -405.7526270     t=   430267.6
Qu     107648 E=     -406.1469290220 steps=  596 RMS= 0.74282E-03 Markov E=    -405.7526270     t=   430269.8
Qu     107649 E=     -400.0375602760 steps=  916 RMS= 0.65958E-03 Markov E=    -406.1469290     t=   430273.8
Qu     107650 E=     -397.9312894318 steps=  508 RMS= 0.77678E-03 Markov E=    -406.1469290     t=   430275.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     107651 E=     -395.4317037341 steps=  484 RMS= 0.90814E-03 Markov E=    -406.1469290     t=   430277.1
Qu     107652 E=     -406.1468987238 steps=  388 RMS= 0.99726E-03 Markov E=    -406.1469290     t=   430278.3
WARNING - Quench  107653  did not converge
Qu     107653 E=  1032758.0542804060 steps=10000 RMS= 0.36801     Markov E=    -406.1468987     t=   430332.1
Qu     107654 E=     -405.7526207044 steps=  563 RMS= 0.84087E-03 Markov E=    -406.1468987     t=   430334.2
Qu     107655 E=     -402.6096851062 steps=  499 RMS= 0.95623E-03 Markov E=    -405.7526207     t=   430335.9
Qu     107656 E=     -395.6343183076 steps=  576 RMS= 0.73751E-03 Markov E=    -405.7526207     t=   430338.0
Qu     107657 E=     -405.7526221657 steps=  505 RMS= 0.95747E-03 Markov E=    -405.7526207     t=   430339.8
Qu     107658 E=     -398.9430845377 steps=  903 RMS= 0.80812E-03 Markov E=    -405.7526222     t=   430343.6
Qu     107659 E=     -405.7564421299 steps=  530 RMS= 0.86373E-03 Markov E=    -405.7526222     t=   430345.5
Qu     107660 E=     -404.5575636883 steps=  365 RMS= 0.96645E-03 Markov E=    -405.7564421     t=   430346.5
Qu     107661 E=     -405.7526249226 steps=  773 RMS= 0.64679E-03 Markov E=    -405.7564421     t=   430349.8
Qu     107662 E=     -394.2387003498 steps=  598 RMS= 0.96916E-03 Markov E=    -405.7526249     t=   430352.0
Qu     107663 E=     -405.8601449540 steps=  641 RMS= 0.94122E-03 Markov E=    -405.7526249     t=   430354.4
Qu     107664 E=     -391.0043261710 steps=  898 RMS= 0.36788E-03 Markov E=    -405.8601450     t=   430358.3
Qu     107665 E=     -393.2793199265 steps=  507 RMS= 0.88352E-03 Markov E=    -405.8601450     t=   430360.0
Qu     107666 E=     -405.4470811909 steps=  352 RMS= 0.75702E-03 Markov E=    -405.8601450     t=   430361.0
Qu     107667 E=     -405.8600945688 steps=  308 RMS= 0.86894E-03 Markov E=    -405.4470812     t=   430361.9
Qu     107668 E=     -405.8601264618 steps=  496 RMS= 0.94556E-03 Markov E=    -405.8600946     t=   430363.5
Qu     107669 E=     -385.0194766961 steps=  934 RMS= 0.90081E-03 Markov E=    -405.8601265     t=   430367.4
Qu     107670 E=     -397.5082156929 steps=  932 RMS= 0.97031E-03 Markov E=    -405.8601265     t=   430371.3
Qu     107671 E=     -395.5070050234 steps=  710 RMS= 0.81836E-03 Markov E=    -405.8601265     t=   430374.1
Qu     107672 E=     -396.5841595266 steps=  771 RMS= 0.98145E-03 Markov E=    -405.8601265     t=   430377.2
Qu     107673 E=     -405.8601006310 steps=  349 RMS= 0.89501E-03 Markov E=    -405.8601265     t=   430378.2
Qu     107674 E=     -405.8615431457 steps=  545 RMS= 0.90614E-03 Markov E=    -405.8601006     t=   430380.2
Qu     107675 E=     -405.8601352139 steps=  711 RMS= 0.75769E-03 Markov E=    -405.8615431     t=   430383.1
Qu     107676 E=     -396.3592789718 steps=  512 RMS= 0.99292E-03 Markov E=    -405.8601352     t=   430384.9
Qu     107677 E=     -399.7507704705 steps=  496 RMS= 0.89341E-03 Markov E=    -405.8601352     t=   430386.5
Qu     107678 E=     -395.5069772557 steps=  676 RMS= 0.83384E-03 Markov E=    -405.8601352     t=   430389.2
Qu     107679 E=     -392.4020393389 steps=  788 RMS= 0.84227E-03 Markov E=    -405.8601352     t=   430392.5
Qu     107680 E=     -395.5070167459 steps=  733 RMS= 0.72350E-03 Markov E=    -405.8601352     t=   430395.4
Qu     107681 E=     -399.3215601133 steps=  460 RMS= 0.96596E-03 Markov E=    -405.8601352     t=   430397.0
Qu     107682 E=     -395.3182018165 steps=  670 RMS= 0.78345E-03 Markov E=    -405.8601352     t=   430399.6
Qu     107683 E=     -394.5623459440 steps=  464 RMS= 0.89418E-03 Markov E=    -405.8601352     t=   430401.0
Qu     107684 E=     -397.5483953715 steps=  888 RMS= 0.49022E-03 Markov E=    -405.8601352     t=   430404.8
Qu     107685 E=     -395.5069167981 steps=  630 RMS= 0.72270E-03 Markov E=    -405.8601352     t=   430407.2
Qu     107686 E=     -391.6857919473 steps=  624 RMS= 0.64751E-03 Markov E=    -405.8601352     t=   430409.6
Qu     107687 E=     -405.8613696646 steps=  381 RMS= 0.96897E-03 Markov E=    -405.8601352     t=   430410.7
Qu     107688 E=     -397.5500146212 steps=  730 RMS= 0.93036E-03 Markov E=    -405.8613697     t=   430413.8
WARNING - Quench  107689  did not converge
Qu     107689 E=  1269177.1434212250 steps=10000 RMS=  4.5420     Markov E=    -405.8613697     t=   430468.0
Qu     107690 E=     -398.4317966475 steps=  560 RMS= 0.92610E-03 Markov E=    -405.8613697     t=   430470.1
Qu     107691 E=     -395.5069613841 steps=  480 RMS= 0.98857E-03 Markov E=    -405.8613697     t=   430471.7
Qu     107692 E=     -391.3368933290 steps=  955 RMS= 0.84380E-03 Markov E=    -405.8613697     t=   430475.2
Qu     107693 E=     -405.8631356969 steps=  378 RMS= 0.99723E-03 Markov E=    -405.8613697     t=   430476.3
Qu     107694 E=     -405.4470695339 steps=  576 RMS= 0.86950E-03 Markov E=    -405.8631357     t=   430478.1
Qu     107695 E=     -391.6483471490 steps=  716 RMS= 0.90133E-03 Markov E=    -405.4470695     t=   430480.6
Qu     107696 E=     -397.2812005396 steps=  423 RMS= 0.76040E-03 Markov E=    -405.4470695     t=   430481.7
Qu     107697 E=     -391.9226087059 steps=  833 RMS= 0.94845E-03 Markov E=    -405.4470695     t=   430484.7
Qu     107698 E=     -390.9730333115 steps= 1067 RMS= 0.87127E-03 Markov E=    -405.4470695     t=   430488.7
Qu     107699 E=     -404.5745907349 steps=  661 RMS= 0.79731E-03 Markov E=    -405.4470695     t=   430490.9
Qu     107700 E=     -395.3119358265 steps=  615 RMS= 0.97713E-03 Markov E=    -404.5745907     t=   430492.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     107701 E=     -402.4946066725 steps=  379 RMS= 0.87247E-03 Markov E=    -404.5745907     t=   430494.0
Qu     107702 E=     -395.5069234587 steps=  681 RMS= 0.80812E-03 Markov E=    -404.5745907     t=   430496.3
Qu     107703 E=     -395.5069431955 steps=  772 RMS= 0.98927E-03 Markov E=    -404.5745907     t=   430499.0
Qu     107704 E=     -386.8218233789 steps=  577 RMS= 0.87008E-03 Markov E=    -404.5745907     t=   430500.7
Qu     107705 E=     -402.4945970986 steps=  756 RMS= 0.94441E-03 Markov E=    -404.5745907     t=   430503.4
Qu     107706 E=     -395.3033717344 steps=  783 RMS= 0.58857E-03 Markov E=    -404.5745907     t=   430506.0
Qu     107707 E=     -397.7378672915 steps=  517 RMS= 0.74033E-03 Markov E=    -404.5745907     t=   430507.6
Qu     107708 E=     -402.4438433390 steps= 1038 RMS= 0.98745E-03 Markov E=    -404.5745907     t=   430511.4
Qu     107709 E=     -402.4437356572 steps=  472 RMS= 0.93858E-03 Markov E=    -402.4438433     t=   430512.8
Qu     107710 E=     -395.7640191730 steps=  652 RMS= 0.93543E-03 Markov E=    -402.4437357     t=   430514.9
Qu     107711 E=     -401.5397622702 steps=  508 RMS= 0.91354E-03 Markov E=    -402.4437357     t=   430516.5
Qu     107712 E=     -401.5397840521 steps=  512 RMS= 0.90946E-03 Markov E=    -401.5397623     t=   430518.0
Qu     107713 E=     -386.3584043708 steps= 1308 RMS= 0.95548E-03 Markov E=    -401.5397841     t=   430522.9
Qu     107714 E=     -401.5553832315 steps=  742 RMS= 0.73127E-03 Markov E=    -401.5397841     t=   430525.4
Qu     107715 E=     -397.3079256797 steps=  688 RMS= 0.93618E-03 Markov E=    -401.5553832     t=   430527.7
Qu     107716 E=     -401.5397892856 steps=  664 RMS= 0.92002E-03 Markov E=    -401.5553832     t=   430529.9
Qu     107717 E=     -402.4438095286 steps=  427 RMS= 0.99441E-03 Markov E=    -401.5397893     t=   430531.1
Qu     107718 E=     -393.6894085406 steps=  996 RMS= 0.90936E-03 Markov E=    -402.4438095     t=   430534.6
Qu     107719 E=     -401.5397890440 steps=  602 RMS= 0.97558E-03 Markov E=    -402.4438095     t=   430536.5
Qu     107720 E=     -402.4438030323 steps=  380 RMS= 0.86531E-03 Markov E=    -402.4438095     t=   430537.5
Qu     107721 E=     -378.3254783694 steps=  802 RMS= 0.71282E-03 Markov E=    -402.4438030     t=   430540.1
Qu     107722 E=     -391.6041586385 steps=  505 RMS= 0.93278E-03 Markov E=    -402.4438030     t=   430541.5
Qu     107723 E=     -401.5397978474 steps=  415 RMS= 0.88695E-03 Markov E=    -402.4438030     t=   430542.6
Qu     107724 E=     -392.1644612942 steps=  849 RMS= 0.66929E-03 Markov E=    -401.5397978     t=   430545.7
Qu     107725 E=     -390.0389630082 steps=  582 RMS= 0.87677E-03 Markov E=    -401.5397978     t=   430547.5
Qu     107726 E=     -387.3323580360 steps=  488 RMS= 0.89288E-03 Markov E=    -401.5397978     t=   430548.9
Qu     107727 E=   147276.6898038474 steps= 3546 RMS= 0.78591E-03 Markov E=    -401.5397978     t=   430564.1
Qu     107728 E=     -401.5397942146 steps=  671 RMS= 0.92944E-03 Markov E=    -401.5397978     t=   430566.3
Qu     107729 E=     -401.5397810428 steps=  548 RMS= 0.99802E-03 Markov E=    -401.5397942     t=   430568.0
Qu     107730 E=     -401.5407803686 steps=  696 RMS= 0.93819E-03 Markov E=    -401.5397810     t=   430570.3
Qu     107731 E=     -391.7838392165 steps= 1002 RMS= 0.81928E-03 Markov E=    -401.5407804     t=   430574.0
Qu     107732 E=     -401.5500844207 steps=  753 RMS= 0.84360E-03 Markov E=    -401.5407804     t=   430576.6
Qu     107733 E=     -387.8748364864 steps=  786 RMS= 0.96764E-03 Markov E=    -401.5500844     t=   430579.3
Qu     107734 E=     -401.5397618535 steps=  335 RMS= 0.96168E-03 Markov E=    -401.5500844     t=   430580.1
Qu     107735 E=     -402.4437970002 steps=  417 RMS= 0.98913E-03 Markov E=    -401.5397619     t=   430581.3
Qu     107736 E=     -401.5397889333 steps=  652 RMS= 0.92029E-03 Markov E=    -402.4437970     t=   430583.4
Qu     107737 E=     -390.0390068608 steps=  849 RMS= 0.92868E-03 Markov E=    -402.4437970     t=   430586.4
Qu     107738 E=     -402.4438143837 steps=  510 RMS= 0.86650E-03 Markov E=    -402.4437970     t=   430587.9
Qu     107739 E=     -390.0388961880 steps=  821 RMS= 0.84217E-03 Markov E=    -402.4438144     t=   430590.7
WARNING - Quench  107740  did not converge
Qu     107740 E=   969211.5862502055 steps=10000 RMS=  1.1673     Markov E=    -402.4438144     t=   430633.8
Qu     107741 E=     -402.4438182331 steps=  465 RMS= 0.92622E-03 Markov E=    -402.4438144     t=   430635.1
Qu     107742 E=     -379.0955194277 steps=  702 RMS= 0.94391E-03 Markov E=    -402.4438182     t=   430637.5
Qu     107743 E=     -401.5544914247 steps=  930 RMS= 0.61397E-03 Markov E=    -402.4438182     t=   430640.9
Qu     107744 E=     -401.7073962657 steps=  579 RMS= 0.92381E-03 Markov E=    -402.4438182     t=   430642.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107745  did not converge
Qu     107745 E=  2741672.2863436870 steps= 4952 RMS= 0.45080E-01 Markov E=    -401.7073963     t=   430664.7
Qu     107746 E=     -401.5397735684 steps=  708 RMS= 0.84463E-03 Markov E=    -401.7073963     t=   430667.1
Qu     107747 E=     -392.9624840411 steps=  507 RMS= 0.77613E-03 Markov E=    -401.5397736     t=   430668.5
Qu     107748 E=     -399.2472631301 steps=  534 RMS= 0.86754E-03 Markov E=    -401.5397736     t=   430670.1
Qu     107749 E=     -401.5397192990 steps=  621 RMS= 0.95102E-03 Markov E=    -401.5397736     t=   430672.1
Qu     107750 E=     -402.4444348429 steps=  782 RMS= 0.72659E-03 Markov E=    -401.5397193     t=   430674.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     107751 E=     -390.0332327449 steps=  701 RMS= 0.80733E-03 Markov E=    -402.4444348     t=   430677.0
Qu     107752 E=     -401.5397747699 steps=  472 RMS= 0.80619E-03 Markov E=    -402.4444348     t=   430678.4
Qu     107753 E=     -402.1715670190 steps=  519 RMS= 0.85077E-03 Markov E=    -401.5397748     t=   430679.9
Qu     107754 E=     -398.2066412930 steps=  667 RMS= 0.99509E-03 Markov E=    -402.1715670     t=   430682.2
Qu     107755 E=     3277.4248636878 steps=  771 RMS= 0.87114E-03 Markov E=    -402.1715670     t=   430684.8
Qu     107756 E=     -398.4535842328 steps=  714 RMS= 0.62791E-03 Markov E=    -402.1715670     t=   430687.2
Qu     107757 E=     -402.1715311998 steps=  462 RMS= 0.88377E-03 Markov E=    -402.1715670     t=   430688.5
Qu     107758 E=     -402.5579881123 steps=  478 RMS= 0.96292E-03 Markov E=    -402.1715312     t=   430689.9
Qu     107759 E=     -395.9572614732 steps=  576 RMS= 0.98144E-03 Markov E=    -402.5579881     t=   430691.7
Qu     107760 E=     -402.7980709170 steps=  770 RMS= 0.88974E-03 Markov E=    -402.5579881     t=   430694.3
Qu     107761 E=     -394.2935856633 steps=  684 RMS= 0.87889E-03 Markov E=    -402.7980709     t=   430696.6
Qu     107762 E=     -402.8059462286 steps=  460 RMS= 0.90061E-03 Markov E=    -402.7980709     t=   430697.9
Qu     107763 E=     -402.8124705872 steps=  721 RMS= 0.81945E-03 Markov E=    -402.8059462     t=   430700.3
Qu     107764 E=     -402.8056486711 steps=  514 RMS= 0.89725E-03 Markov E=    -402.8124706     t=   430701.8
Qu     107765 E=     -396.8574944219 steps=  793 RMS= 0.98100E-03 Markov E=    -402.8056487     t=   430704.5
Qu     107766 E=     -402.8056813240 steps=  916 RMS= 0.60534E-03 Markov E=    -402.8056487     t=   430707.8
Qu     107767 E=     -402.8056461084 steps=  594 RMS= 0.95870E-03 Markov E=    -402.8056813     t=   430709.7
Qu     107768 E=     -390.4980445170 steps=  634 RMS= 0.94548E-03 Markov E=    -402.8056461     t=   430711.8
Qu     107769 E=     3324.8818214290 steps=  899 RMS= 0.89920E-03 Markov E=    -402.8056461     t=   430715.0
Qu     107770 E=     -393.8917517457 steps=  767 RMS= 0.84839E-03 Markov E=    -402.8056461     t=   430717.6
Qu     107771 E=     -404.0795037985 steps=  934 RMS= 0.89388E-03 Markov E=    -402.8056461     t=   430720.9
Qu     107772 E=     -394.5710975905 steps=  932 RMS= 0.93290E-03 Markov E=    -404.0795038     t=   430724.2
Qu     107773 E=     -392.2913959309 steps=  475 RMS= 0.90617E-03 Markov E=    -404.0795038     t=   430725.6
Qu     107774 E=     -393.4337069498 steps=  402 RMS= 0.89917E-03 Markov E=    -404.0795038     t=   430726.7
Qu     107775 E=     -402.8056674236 steps=  406 RMS= 0.76648E-03 Markov E=    -404.0795038     t=   430727.8
Qu     107776 E=     -402.8056776346 steps=  525 RMS= 0.84170E-03 Markov E=    -404.0795038     t=   430729.3
Qu     107777 E=     -402.4870277218 steps=  423 RMS= 0.85864E-03 Markov E=    -402.8056776     t=   430730.5
Qu     107778 E=     -390.7316074435 steps=  412 RMS= 0.94362E-03 Markov E=    -402.4870277     t=   430731.6
Qu     107779 E=     -392.0806737659 steps=  475 RMS= 0.88622E-03 Markov E=    -402.4870277     t=   430733.0
Qu     107780 E=     -402.4870339276 steps=  585 RMS= 0.70560E-03 Markov E=    -402.4870277     t=   430734.8
Qu     107781 E=     -401.2557474472 steps=  531 RMS= 0.97221E-03 Markov E=    -402.4870339     t=   430736.4
Qu     107782 E=     -395.4256114590 steps=  805 RMS= 0.50010E-03 Markov E=    -402.4870339     t=   430739.2
Qu     107783 E=     -402.4869873447 steps=  671 RMS= 0.98188E-03 Markov E=    -402.4870339     t=   430741.4
Qu     107784 E=     -385.6553503211 steps=  541 RMS= 0.84284E-03 Markov E=    -402.4869873     t=   430743.0
Qu     107785 E=     -402.8449522213 steps=  944 RMS= 0.81951E-03 Markov E=    -402.4869873     t=   430746.7
Qu     107786 E=     -401.0559361875 steps=  797 RMS= 0.82294E-03 Markov E=    -402.8449522     t=   430750.1
Qu     107787 E=     -397.9709439881 steps=  508 RMS= 0.89703E-03 Markov E=    -401.0559362     t=   430751.9
Qu     107788 E=     -393.7487523791 steps=  676 RMS= 0.74572E-03 Markov E=    -401.0559362     t=   430754.5
Qu     107789 E=     -399.3270499046 steps=  529 RMS= 0.90633E-03 Markov E=    -401.0559362     t=   430756.4
Qu     107790 E=     -397.8078161236 steps=  621 RMS= 0.89924E-03 Markov E=    -399.3270499     t=   430758.7
Qu     107791 E=     -399.3270567427 steps=  615 RMS= 0.98381E-03 Markov E=    -399.3270499     t=   430761.0
Qu     107792 E=     -399.2640813942 steps=  776 RMS= 0.94910E-03 Markov E=    -399.3270567     t=   430764.1
Qu     107793 E=     -399.2886870248 steps=  463 RMS= 0.99749E-03 Markov E=    -399.2640814     t=   430765.6
Qu     107794 E=     -390.5126961908 steps=  787 RMS= 0.99904E-03 Markov E=    -399.2886870     t=   430768.7
Qu     107795 E=     -399.2640702836 steps=  404 RMS= 0.97535E-03 Markov E=    -399.2886870     t=   430769.9
Qu     107796 E=     -399.3530524938 steps=  839 RMS= 0.84156E-03 Markov E=    -399.2640703     t=   430773.4
Qu     107797 E=     -399.3387242566 steps=  751 RMS= 0.91230E-03 Markov E=    -399.3530525     t=   430776.5
Qu     107798 E=     -391.0650786561 steps=  647 RMS= 0.70015E-03 Markov E=    -399.3387243     t=   430778.9
Qu     107799 E=     -399.3270328508 steps=  535 RMS= 0.99673E-03 Markov E=    -399.3387243     t=   430780.8
Qu     107800 E=     -393.5020428161 steps=  887 RMS= 0.98291E-03 Markov E=    -399.3270329     t=   430784.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     107801 E=     -399.3270503274 steps=  468 RMS= 0.79698E-03 Markov E=    -399.3270329     t=   430786.1
Qu     107802 E=     -399.3476258867 steps=  748 RMS= 0.89851E-03 Markov E=    -399.3270503     t=   430788.9
Qu     107803 E=     -401.0559338088 steps=  564 RMS= 0.93412E-03 Markov E=    -399.3476259     t=   430790.9
Qu     107804 E=     -381.2736166568 steps=  781 RMS= 0.62893E-03 Markov E=    -401.0559338     t=   430793.9
Qu     107805 E=     -402.8071487381 steps=  445 RMS= 0.84861E-03 Markov E=    -401.0559338     t=   430795.3
Qu     107806 E=     -387.4523090832 steps=  681 RMS= 0.74943E-03 Markov E=    -402.8071487     t=   430797.9
Qu     107807 E=     -401.0559285721 steps=  487 RMS= 0.84689E-03 Markov E=    -402.8071487     t=   430799.6
Qu     107808 E=     -402.8056608589 steps=  489 RMS= 0.86918E-03 Markov E=    -402.8071487     t=   430801.2
Qu     107809 E=     -400.3676735116 steps=  828 RMS= 0.87137E-03 Markov E=    -402.8056609     t=   430804.7
Qu     107810 E=     -389.6243835266 steps=  676 RMS= 0.92566E-03 Markov E=    -400.3676735     t=   430807.4
Qu     107811 E=     -387.6336469952 steps=  726 RMS= 0.74047E-03 Markov E=    -400.3676735     t=   430810.3
Qu     107812 E=     -388.8676416776 steps=  703 RMS= 0.86380E-03 Markov E=    -400.3676735     t=   430813.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107813  did not converge
Qu     107813 E=     -388.9920884237 steps=  992 RMS= 0.46951     Markov E=    -400.3676735     t=   430817.3
Qu     107814 E=     -391.5327789811 steps=  642 RMS= 0.84206E-03 Markov E=    -400.3676735     t=   430819.8
Qu     107815 E=     -394.0369473862 steps=  679 RMS= 0.96560E-03 Markov E=    -400.3676735     t=   430822.5
Qu     107816 E=     -400.3877096274 steps=  689 RMS= 0.89377E-03 Markov E=    -400.3676735     t=   430825.1
Qu     107817 E=     -399.7422458490 steps=  722 RMS= 0.99378E-03 Markov E=    -400.3877096     t=   430828.0
Qu     107818 E=     -402.5984411629 steps=  659 RMS= 0.79559E-03 Markov E=    -400.3877096     t=   430830.6
Qu     107819 E=     -386.3305700869 steps=  538 RMS= 0.94545E-03 Markov E=    -402.5984412     t=   430832.5
Qu     107820 E=     -393.3096308144 steps=  533 RMS= 0.84910E-03 Markov E=    -402.5984412     t=   430834.2
Qu     107821 E=     -392.4926973466 steps=  852 RMS= 0.98327E-03 Markov E=    -402.5984412     t=   430837.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107822  did not converge
Qu     107822 E=     -402.5303367447 steps=  990 RMS= 0.59435E-02 Markov E=    -402.5984412     t=   430840.8
Qu     107823 E=     -401.8264788896 steps=  599 RMS= 0.87929E-03 Markov E=    -402.5303367     t=   430842.7
Qu     107824 E=     -403.4946553005 steps=  659 RMS= 0.90341E-03 Markov E=    -402.5303367     t=   430844.9
Qu     107825 E=     -400.0797988797 steps=  477 RMS= 0.73880E-03 Markov E=    -403.4946553     t=   430846.3
Qu     107826 E=     -381.2463154706 steps=  458 RMS= 0.99421E-03 Markov E=    -403.4946553     t=   430847.5
Qu     107827 E=     -403.4946353767 steps=  360 RMS= 0.83692E-03 Markov E=    -403.4946553     t=   430848.5
Qu     107828 E=     -390.8997537563 steps=  866 RMS= 0.86608E-03 Markov E=    -403.4946354     t=   430851.4
Qu     107829 E=     2090.1749500623 steps=  816 RMS= 0.92160E-03 Markov E=    -403.4946354     t=   430854.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107830  did not converge
Qu     107830 E=     -385.9731537039 steps=  991 RMS= 0.29147E-01 Markov E=    -403.4946354     t=   430857.9
Qu     107831 E=     -404.1375728927 steps=  621 RMS= 0.94653E-03 Markov E=    -403.4946354     t=   430859.9
Qu     107832 E=     -387.7622338957 steps=  633 RMS= 0.95175E-03 Markov E=    -404.1375729     t=   430861.9
Qu     107833 E=     -396.7768483192 steps=  811 RMS= 0.90516E-03 Markov E=    -404.1375729     t=   430864.7
Qu     107834 E=     -405.4315112226 steps=  632 RMS= 0.91789E-03 Markov E=    -404.1375729     t=   430866.7
Qu     107835 E=     -385.7066922862 steps=  835 RMS= 0.92089E-03 Markov E=    -405.4315112     t=   430869.4
Qu     107836 E=     -405.4382095670 steps=  855 RMS= 0.82995E-03 Markov E=    -405.4315112     t=   430872.4
Qu     107837 E=     -391.2245367637 steps=  730 RMS= 0.98704E-03 Markov E=    -405.4382096     t=   430874.8
Qu     107838 E=     -393.9156027808 steps=  546 RMS= 0.98229E-03 Markov E=    -405.4382096     t=   430876.6
Qu     107839 E=     -405.4379650083 steps=  429 RMS= 0.94815E-03 Markov E=    -405.4382096     t=   430877.8
WARNING - Quench  107840  did not converge
Qu     107840 E=   969209.6407129794 steps=10000 RMS=  3.6334     Markov E=    -405.4379650     t=   430921.5
Qu     107841 E=     -405.4379276898 steps=  769 RMS= 0.81066E-03 Markov E=    -405.4379650     t=   430924.2
Qu     107842 E=     -400.2018896960 steps=  548 RMS= 0.99521E-03 Markov E=    -405.4379277     t=   430926.2
Qu     107843 E=     1560.5139393104 steps=  928 RMS= 0.70952E-03 Markov E=    -405.4379277     t=   430930.2
Qu     107844 E=     -391.9230707350 steps=  746 RMS= 0.99456E-03 Markov E=    -405.4379277     t=   430933.3
Qu     107845 E=     -405.4393779270 steps=  658 RMS= 0.98701E-03 Markov E=    -405.4379277     t=   430935.9
Qu     107846 E=     -385.4162029118 steps=  895 RMS= 0.98539E-03 Markov E=    -405.4393779     t=   430939.7
Qu     107847 E=     -389.7915510424 steps= 1073 RMS= 0.72230E-03 Markov E=    -405.4393779     t=   430944.3
Qu     107848 E=     -399.0353097834 steps=  394 RMS= 0.77460E-03 Markov E=    -405.4393779     t=   430945.5
Qu     107849 E=     -400.6974593854 steps=  375 RMS= 0.90929E-03 Markov E=    -405.4393779     t=   430946.5
Qu     107850 E=     -405.4379598611 steps=  889 RMS= 0.98804E-03 Markov E=    -405.4393779     t=   430950.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107851  did not converge
Qu     107851 E=   429768.4008069956 steps= 9364 RMS= 0.36086E-02 Markov E=    -405.4379599     t=   430993.5
Qu     107852 E=     -405.4382069481 steps=  595 RMS= 0.72733E-03 Markov E=    -405.4379599     t=   430995.4
Qu     107853 E=     -404.8933290625 steps=  408 RMS= 0.99121E-03 Markov E=    -405.4382069     t=   430996.5
Qu     107854 E=     1667.5578730524 steps=  670 RMS= 0.76664E-03 Markov E=    -404.8933291     t=   430998.7
Qu     107855 E=     -405.4391589524 steps=  759 RMS= 0.95768E-03 Markov E=    -404.8933291     t=   431001.3
Qu     107856 E=     -404.7214644170 steps=  643 RMS= 0.98450E-03 Markov E=    -405.4391590     t=   431003.4
Qu     107857 E=     -405.4379675264 steps=  648 RMS= 0.88478E-03 Markov E=    -404.7214644     t=   431005.5
Qu     107858 E=     -404.2587902885 steps=  647 RMS= 0.85416E-03 Markov E=    -405.4379675     t=   431007.6
Qu     107859 E=     -403.2613438593 steps=  691 RMS= 0.86391E-03 Markov E=    -404.2587903     t=   431009.9
Qu     107860 E=     -404.2587963983 steps=  613 RMS= 0.88860E-03 Markov E=    -403.2613439     t=   431011.9
Qu     107861 E=     -392.8139600133 steps=  827 RMS= 0.92325E-03 Markov E=    -404.2587964     t=   431014.9
Qu     107862 E=     -398.1896400153 steps=  950 RMS= 0.82282E-03 Markov E=    -404.2587964     t=   431018.9
Qu     107863 E=     -392.0041973707 steps=  845 RMS= 0.87192E-03 Markov E=    -404.2587964     t=   431022.6
Qu     107864 E=     -390.8124470171 steps=  851 RMS= 0.82803E-03 Markov E=    -404.2587964     t=   431026.1
Qu     107865 E=     -396.7491718825 steps=  438 RMS= 0.91374E-03 Markov E=    -404.2587964     t=   431027.5
Qu     107866 E=     -405.4379636567 steps=  591 RMS= 0.95713E-03 Markov E=    -404.2587964     t=   431029.7
Qu     107867 E=     -404.2590505565 steps=  587 RMS= 0.92066E-03 Markov E=    -405.4379637     t=   431031.9
Qu     107868 E=     -403.4946431002 steps=  644 RMS= 0.83204E-03 Markov E=    -405.4379637     t=   431034.3
Qu     107869 E=     -393.8504017557 steps=  895 RMS= 0.77827E-03 Markov E=    -403.4946431     t=   431038.1
Qu     107870 E=     -380.1575895101 steps=  707 RMS= 0.96892E-03 Markov E=    -403.4946431     t=   431040.8
Qu     107871 E=     -405.2690011729 steps=  690 RMS= 0.90143E-03 Markov E=    -403.4946431     t=   431043.5
Qu     107872 E=     -404.0185032260 steps=  704 RMS= 0.90090E-03 Markov E=    -405.2690012     t=   431046.3
Qu     107873 E=     -391.2528310543 steps=  507 RMS= 0.87503E-03 Markov E=    -404.0185032     t=   431047.8
Qu     107874 E=     -404.0184977475 steps=  393 RMS= 0.95270E-03 Markov E=    -404.0185032     t=   431048.8
Qu     107875 E=     2072.7510008397 steps=  735 RMS= 0.94059E-03 Markov E=    -404.0184977     t=   431051.4
WARNING - Quench  107876  did not converge
Qu     107876 E=  1661042.1400595600 steps=10000 RMS=  6.0368     Markov E=    -404.0184977     t=   431096.7
Qu     107877 E=     -403.5079668314 steps=  534 RMS= 0.98991E-03 Markov E=    -404.0184977     t=   431098.4
Qu     107878 E=     -390.8346577233 steps=  711 RMS= 0.97235E-03 Markov E=    -403.5079668     t=   431100.7
Qu     107879 E=     -404.0185446439 steps=  597 RMS= 0.96259E-03 Markov E=    -403.5079668     t=   431102.6
Qu     107880 E=     -404.0185404225 steps=  685 RMS= 0.95720E-03 Markov E=    -404.0185446     t=   431104.8
Qu     107881 E=     -391.2246368872 steps=  666 RMS= 0.73700E-03 Markov E=    -404.0185404     t=   431107.4
Qu     107882 E=     -404.0185242924 steps=  523 RMS= 0.97297E-03 Markov E=    -404.0185404     t=   431109.2
Qu     107883 E=     -404.0185283538 steps=  762 RMS= 0.96507E-03 Markov E=    -404.0185243     t=   431112.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107884  did not converge
Qu     107884 E=     -391.1758171830 steps=  993 RMS= 0.22594     Markov E=    -404.0185284     t=   431116.7
Qu     107885 E=     -404.0185361845 steps=  413 RMS= 0.94754E-03 Markov E=    -404.0185284     t=   431117.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107886  did not converge
Qu     107886 E=   416390.3142523254 steps= 8037 RMS= 0.49440E-02 Markov E=    -404.0185362     t=   431159.6
Qu     107887 E=     -388.9025979794 steps=  675 RMS= 0.88074E-03 Markov E=    -404.0185362     t=   431162.3
Qu     107888 E=     -382.5947290264 steps=  948 RMS= 0.92188E-03 Markov E=    -404.0185362     t=   431166.4
WARNING - Quench  107889  did not converge
Qu     107889 E=  1072648.7448828970 steps=10000 RMS= 0.99459     Markov E=    -404.0185362     t=   431215.3
Qu     107890 E=     -390.2681254697 steps=  712 RMS= 0.83553E-03 Markov E=    -404.0185362     t=   431217.7
Qu     107891 E=     -402.1563448003 steps=  437 RMS= 0.76751E-03 Markov E=    -404.0185362     t=   431218.9
Qu     107892 E=     -394.0117414528 steps=  663 RMS= 0.93571E-03 Markov E=    -404.0185362     t=   431221.0
Qu     107893 E=     -403.5137043541 steps=  546 RMS= 0.96517E-03 Markov E=    -404.0185362     t=   431222.6
Qu     107894 E=     -397.7563699690 steps=  574 RMS= 0.77330E-03 Markov E=    -404.0185362     t=   431224.4
Qu     107895 E=     -403.5582548510 steps=  631 RMS= 0.90063E-03 Markov E=    -404.0185362     t=   431226.4
Qu     107896 E=     -380.0145819613 steps=  498 RMS= 0.92171E-03 Markov E=    -403.5582549     t=   431227.9
Qu     107897 E=     -384.5301090437 steps=  869 RMS= 0.92484E-03 Markov E=    -403.5582549     t=   431230.8
Qu     107898 E=     -397.8494848365 steps=  733 RMS= 0.66862E-03 Markov E=    -403.5582549     t=   431233.4
Qu     107899 E=     -398.3591744896 steps=  919 RMS= 0.52162E-03 Markov E=    -403.5582549     t=   431236.6
Qu     107900 E=     -393.1322813389 steps=  806 RMS= 0.62846E-03 Markov E=    -403.5582549     t=   431239.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     107901 E=     -404.0185418985 steps=  643 RMS= 0.93262E-03 Markov E=    -403.5582549     t=   431241.8
Qu     107902 E=     -392.4890743224 steps=  519 RMS= 0.90342E-03 Markov E=    -404.0185419     t=   431243.6
Qu     107903 E=     -397.3897605191 steps=  826 RMS= 0.98408E-03 Markov E=    -404.0185419     t=   431247.0
Qu     107904 E=     -382.3112225437 steps=  644 RMS= 0.94937E-03 Markov E=    -404.0185419     t=   431249.5
Qu     107905 E=     2979.5225779527 steps=  916 RMS= 0.69845E-03 Markov E=    -404.0185419     t=   431253.4
Qu     107906 E=     -388.7548020012 steps=  481 RMS= 0.93815E-03 Markov E=    -404.0185419     t=   431255.0
Qu     107907 E=     -392.7636109616 steps=  706 RMS= 0.87485E-03 Markov E=    -404.0185419     t=   431257.8
Qu     107908 E=     -383.7588541415 steps=  544 RMS= 0.90702E-03 Markov E=    -404.0185419     t=   431259.6
Qu     107909 E=     -404.0185520311 steps=  563 RMS= 0.96843E-03 Markov E=    -404.0185419     t=   431261.7
Qu     107910 E=     -404.6245710484 steps=  846 RMS= 0.85385E-03 Markov E=    -404.0185520     t=   431265.3
Qu     107911 E=     -393.0273417171 steps=  387 RMS= 0.99232E-03 Markov E=    -404.6245710     t=   431266.4
Qu     107912 E=     2086.0743685605 steps=  959 RMS= 0.97457E-03 Markov E=    -404.6245710     t=   431270.6
Qu     107913 E=     -405.5414250021 steps=  860 RMS= 0.72197E-03 Markov E=    -404.6245710     t=   431274.2
Qu     107914 E=     -405.4379686646 steps=  690 RMS= 0.94849E-03 Markov E=    -405.5414250     t=   431276.9
Qu     107915 E=     -405.4379682894 steps=  691 RMS= 0.70704E-03 Markov E=    -405.4379687     t=   431279.6
Qu     107916 E=     -386.4261141682 steps=  620 RMS= 0.71244E-03 Markov E=    -405.4379683     t=   431281.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107917  did not converge
Qu     107917 E=     -389.7613434702 steps=  985 RMS= 0.81195E-01 Markov E=    -405.4379683     t=   431285.5
Qu     107918 E=     -391.0271163640 steps=  487 RMS= 0.85037E-03 Markov E=    -405.4379683     t=   431287.2
Qu     107919 E=     -393.0646382119 steps=  732 RMS= 0.97844E-03 Markov E=    -405.4379683     t=   431290.2
Qu     107920 E=     -403.5678990906 steps=  885 RMS= 0.89631E-03 Markov E=    -405.4379683     t=   431294.0
Qu     107921 E=     -404.2587716069 steps=  894 RMS= 0.96150E-03 Markov E=    -403.5678991     t=   431298.0
Qu     107922 E=     -386.9528246136 steps=  788 RMS= 0.88943E-03 Markov E=    -404.2587716     t=   431301.2
Qu     107923 E=     -396.1894760845 steps=  795 RMS= 0.91559E-03 Markov E=    -404.2587716     t=   431304.6
Qu     107924 E=     -384.4561516982 steps=  638 RMS= 0.91617E-03 Markov E=    -404.2587716     t=   431307.0
Qu     107925 E=     -404.2587705936 steps=  697 RMS= 0.94091E-03 Markov E=    -404.2587716     t=   431309.9
Qu     107926 E=     -405.6297497598 steps=  744 RMS= 0.79906E-03 Markov E=    -404.2587706     t=   431312.9
WARNING - Quench  107927  did not converge
Qu     107927 E=  4046539.0311376370 steps=10000 RMS=  3.5264     Markov E=    -405.6297498     t=   431357.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107928  did not converge
Qu     107928 E=     -384.7173967551 steps=  984 RMS= 0.51446E-02 Markov E=    -405.6297498     t=   431361.5
Qu     107929 E=     -389.5588562057 steps=  713 RMS= 0.98515E-03 Markov E=    -405.6297498     t=   431363.8
WARNING - Quench  107930  did not converge
Qu     107930 E=   969211.2220219689 steps=10000 RMS=  5.4999     Markov E=    -405.6297498     t=   431405.6
Qu     107931 E=     -404.0185583848 steps=  735 RMS= 0.51540E-03 Markov E=    -405.6297498     t=   431408.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107932  did not converge
Qu     107932 E=   564950.0014783895 steps= 7283 RMS= 0.28942E-02 Markov E=    -405.6297498     t=   431440.8
Qu     107933 E=     -393.8162892694 steps=  665 RMS= 0.96382E-03 Markov E=    -405.6297498     t=   431443.0
Qu     107934 E=     -393.0297204267 steps=  625 RMS= 0.96073E-03 Markov E=    -405.6297498     t=   431444.9
Qu     107935 E=     2978.5842585346 steps=  792 RMS= 0.92879E-03 Markov E=    -405.6297498     t=   431447.6
Qu     107936 E=     -405.7818214157 steps=  832 RMS= 0.94754E-03 Markov E=    -405.6297498     t=   431450.4
Qu     107937 E=     -387.9390290932 steps=  903 RMS= 0.75855E-03 Markov E=    -405.7818214     t=   431453.4
Qu     107938 E=     -405.4379359912 steps=  439 RMS= 0.93372E-03 Markov E=    -405.7818214     t=   431454.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107939  did not converge
Qu     107939 E=   429916.8736610104 steps= 7836 RMS= 0.23349E-01 Markov E=    -405.7818214     t=   431487.5
WARNING - Quench  107940  did not converge
Qu     107940 E=  1266135.1539320100 steps=10000 RMS= 0.89368     Markov E=    -405.7818214     t=   431530.7
Qu     107941 E=     -403.6797916592 steps=  486 RMS= 0.70229E-03 Markov E=    -405.7818214     t=   431532.2
Qu     107942 E=     -391.8995774436 steps=  787 RMS= 0.97145E-03 Markov E=    -405.7818214     t=   431535.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107943  did not converge
Qu     107943 E=     -385.6956245751 steps=  988 RMS= 0.10998E-01 Markov E=    -405.7818214     t=   431539.8
Qu     107944 E=     -396.5733692666 steps=  830 RMS= 0.94544E-03 Markov E=    -405.7818214     t=   431543.4
Qu     107945 E=   150018.7064848871 steps= 4389 RMS= 0.55669E-03 Markov E=    -405.7818214     t=   431566.6
Qu     107946 E=     -405.2366167812 steps=  814 RMS= 0.92779E-03 Markov E=    -405.7818214     t=   431569.9
Qu     107947 E=     -385.5002399279 steps=  608 RMS= 0.97681E-03 Markov E=    -405.2366168     t=   431572.1
Qu     107948 E=     -404.0198643696 steps=  629 RMS= 0.78106E-03 Markov E=    -405.2366168     t=   431574.4
Qu     107949 E=     -377.4398707777 steps= 1109 RMS= 0.97031E-03 Markov E=    -404.0198644     t=   431579.0
Qu     107950 E=     -395.9318439514 steps=  550 RMS= 0.83378E-03 Markov E=    -404.0198644     t=   431580.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     107951 E=     -402.1557638672 steps=  495 RMS= 0.97181E-03 Markov E=    -404.0198644     t=   431582.5
Qu     107952 E=     -403.6271248050 steps=  717 RMS= 0.99971E-03 Markov E=    -402.1557639     t=   431585.3
Qu     107953 E=     -399.8977774931 steps=  540 RMS= 0.90725E-03 Markov E=    -403.6271248     t=   431587.2
Qu     107954 E=     -396.1632162055 steps=  627 RMS= 0.92571E-03 Markov E=    -403.6271248     t=   431589.6
Qu     107955 E=     -404.0185321868 steps= 1134 RMS= 0.83080E-03 Markov E=    -403.6271248     t=   431594.5
Qu     107956 E=     -382.1178880849 steps=  567 RMS= 0.67934E-03 Markov E=    -404.0185322     t=   431596.5
Qu     107957 E=     -395.0893337070 steps=  580 RMS= 0.99484E-03 Markov E=    -404.0185322     t=   431598.6
Qu     107958 E=     -403.5046599249 steps=  638 RMS= 0.65632E-03 Markov E=    -404.0185322     t=   431601.0
Qu     107959 E=     -396.3187628924 steps=  605 RMS= 0.98452E-03 Markov E=    -403.5046599     t=   431603.3
Qu     107960 E=     -404.0185080548 steps=  660 RMS= 0.98634E-03 Markov E=    -403.5046599     t=   431605.8
Qu     107961 E=     -388.9135125679 steps=  720 RMS= 0.93833E-03 Markov E=    -404.0185081     t=   431608.7
Qu     107962 E=     -403.6913593129 steps=  356 RMS= 0.79489E-03 Markov E=    -404.0185081     t=   431609.6
Qu     107963 E=     -403.6913902425 steps=  611 RMS= 0.98732E-03 Markov E=    -403.6913593     t=   431611.9
Qu     107964 E=     -399.3378267037 steps=  893 RMS= 0.88774E-03 Markov E=    -403.6913902     t=   431615.7
Qu     107965 E=     -389.1422506691 steps=  888 RMS= 0.61003E-03 Markov E=    -403.6913902     t=   431619.3
Qu     107966 E=     -385.3288182207 steps=  813 RMS= 0.96115E-03 Markov E=    -403.6913902     t=   431622.6
Qu     107967 E=     -403.4946667474 steps= 1070 RMS= 0.99907E-03 Markov E=    -403.6913902     t=   431627.3
Qu     107968 E=     -393.7602132703 steps=  650 RMS= 0.95420E-03 Markov E=    -403.4946667     t=   431629.7
Qu     107969 E=     -405.8695632560 steps=  942 RMS= 0.89636E-03 Markov E=    -403.4946667     t=   431633.6
Qu     107970 E=     -392.5439112417 steps=  514 RMS= 0.83172E-03 Markov E=    -405.8695633     t=   431635.4
Qu     107971 E=     -396.8211194911 steps=  437 RMS= 0.95621E-03 Markov E=    -405.8695633     t=   431636.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107972  did not converge
Qu     107972 E=     -379.4179653630 steps=  992 RMS= 0.53278E-02 Markov E=    -405.8695633     t=   431641.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  107973  did not converge
Qu     107973 E=     -373.8572103766 steps=  990 RMS= 0.96237E-01 Markov E=    -405.8695633     t=   431645.4
Qu     107974 E=     -385.8668596592 steps=  578 RMS= 0.88061E-03 Markov E=    -405.8695633     t=   431647.5
Qu     107975 E=     -388.0867251200 steps=  659 RMS= 0.88196E-03 Markov E=    -405.8695633     t=   431649.6
Qu     107976 E=     -401.2026850749 steps=  499 RMS= 0.95486E-03 Markov E=    -405.8695633     t=   431651.1
Qu     107977 E=     -397.4443369235 steps=  657 RMS= 0.84482E-03 Markov E=    -405.8695633     t=   431653.3
Qu     107978 E=     -395.1556241129 steps= 1085 RMS= 0.39538E-03 Markov E=    -405.8695633     t=   431657.2
WARNING - Quench  107979  did not converge
Qu     107979 E=   969210.2140418753 steps=10000 RMS=  3.0799     Markov E=    -405.8695633     t=   431699.3
Qu     107980 E=     -386.7860959914 steps=  534 RMS= 0.80770E-03 Markov E=    -405.8695633     t=   431701.2
Qu     107981 E=     -394.0039517797 steps=  460 RMS= 0.91521E-03 Markov E=    -405.8695633     t=   431702.7
Qu     107982 E=     -389.6417165262 steps=  579 RMS= 0.75112E-03 Markov E=    -405.8695633     t=   431704.8
Qu     107983 E=     -404.2588412284 steps=  764 RMS= 0.64258E-03 Markov E=    -405.8695633     t=   431708.0
Qu     107984 E=     -395.7787513646 steps=  970 RMS= 0.93720E-03 Markov E=    -404.2588412     t=   431712.1
Qu     107985 E=     -397.9608196098 steps=  653 RMS= 0.87418E-03 Markov E=    -404.2588412     t=   431715.5
Qu     107986 E=     -383.8469361058 steps=  966 RMS= 0.87746E-03 Markov E=    -404.2588412     t=   431719.5
Qu     107987 E=     -387.0980155031 steps=  795 RMS= 0.99740E-03 Markov E=    -404.2588412     t=   431722.7
Qu     107988 E=     -392.3496035718 steps=  728 RMS= 0.87469E-03 Markov E=    -404.2588412     t=   431725.7
Qu     107989 E=     -389.3473412779 steps=  795 RMS= 0.83386E-03 Markov E=    -404.2588412     t=   431730.4
Qu     107990 E=     -383.2606851205 steps=  435 RMS= 0.93461E-03 Markov E=    -404.2588412     t=   431731.7
Qu     107991 E=     -398.5045612658 steps=  670 RMS= 0.99314E-03 Markov E=    -404.2588412     t=   431734.4
Qu     107992 E=     -404.0185308054 steps=  381 RMS= 0.96930E-03 Markov E=    -404.2588412     t=   431735.5
Qu     107993 E=     -406.9172556072 steps=  719 RMS= 0.82151E-03 Markov E=    -404.0185308     t=   431738.4
Qu     107994 E=     -387.8596239681 steps=  505 RMS= 0.86986E-03 Markov E=    -406.9172556     t=   431741.5
Qu     107995 E=     -393.2446949754 steps=  751 RMS= 0.77267E-03 Markov E=    -406.9172556     t=   431744.9
Qu     107996 E=     -396.6507880546 steps=  771 RMS= 0.82476E-03 Markov E=    -406.9172556     t=   431748.1
Qu     107997 E=     -402.6872628794 steps=  751 RMS= 0.89315E-03 Markov E=    -406.9172556     t=   431751.3
Qu     107998 E=     -398.4818772769 steps=  679 RMS= 0.98772E-03 Markov E=    -402.6872629     t=   431754.0
Qu     107999 E=     -398.6518448073 steps=  627 RMS= 0.99003E-03 Markov E=    -402.6872629     t=   431757.1
Qu     108000 E=     -398.2290308078 steps=  951 RMS= 0.83995E-03 Markov E=    -402.6872629     t=   431761.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     108001 E=     -391.3392268576 steps=  904 RMS= 0.94100E-03 Markov E=    -402.6872629     t=   431765.4
Qu     108002 E=     -403.1828893063 steps=  758 RMS= 0.77800E-03 Markov E=    -402.6872629     t=   431768.5
Qu     108003 E=     -388.9110690672 steps=  597 RMS= 0.83175E-03 Markov E=    -403.1828893     t=   431772.1
Qu     108004 E=     -402.6872641832 steps=  375 RMS= 0.99388E-03 Markov E=    -403.1828893     t=   431773.2
Qu     108005 E=     -402.7024385526 steps=  532 RMS= 0.90259E-03 Markov E=    -402.6872642     t=   431775.1
Qu     108006 E=     -399.2650275468 steps=  880 RMS= 0.70855E-03 Markov E=    -402.7024386     t=   431779.0
Qu     108007 E=     -403.2613516176 steps=  490 RMS= 0.93992E-03 Markov E=    -402.7024386     t=   431780.7
Qu     108008 E=     -403.9070201855 steps=  545 RMS= 0.76277E-03 Markov E=    -403.2613516     t=   431782.6
Qu     108009 E=     -389.0119895326 steps=  495 RMS= 0.94073E-03 Markov E=    -403.9070202     t=   431785.9
Qu     108010 E=     -399.9381226438 steps=  716 RMS= 0.97108E-03 Markov E=    -403.9070202     t=   431789.3
Qu     108011 E=     -403.2613536947 steps=  682 RMS= 0.88967E-03 Markov E=    -403.9070202     t=   431792.0
Qu     108012 E=     -396.5860067480 steps=  432 RMS= 0.97924E-03 Markov E=    -403.2613537     t=   431793.4
Qu     108013 E=     -403.8872411502 steps=  391 RMS= 0.96414E-03 Markov E=    -403.2613537     t=   431794.6
Qu     108014 E=     -396.6976031900 steps=  367 RMS= 0.98030E-03 Markov E=    -403.8872412     t=   431795.6
Qu     108015 E=     -402.9445126256 steps=  476 RMS= 0.98085E-03 Markov E=    -403.8872412     t=   431797.6
Qu     108016 E=     -402.9444485482 steps=  431 RMS= 0.84153E-03 Markov E=    -402.9445126     t=   431800.5
Qu     108017 E=     -392.7692720337 steps= 1060 RMS= 0.94254E-03 Markov E=    -402.9444485     t=   431805.2
Qu     108018 E=     -403.9529784256 steps=  598 RMS= 0.83665E-03 Markov E=    -402.9444485     t=   431807.4
Qu     108019 E=     -394.6164549345 steps=  924 RMS= 0.64380E-03 Markov E=    -403.9529784     t=   431811.4
Qu     108020 E=     -383.9694838157 steps=  507 RMS= 0.92649E-03 Markov E=    -403.9529784     t=   431816.9
Qu     108021 E=     -396.8360319019 steps=  692 RMS= 0.84270E-03 Markov E=    -403.9529784     t=   431819.7
Qu     108022 E=     -403.2613385138 steps=  517 RMS= 0.91674E-03 Markov E=    -403.9529784     t=   431821.5
Qu     108023 E=     -402.6172247448 steps=  575 RMS= 0.74728E-03 Markov E=    -403.2613385     t=   431823.6
Qu     108024 E=     -401.7780579620 steps=  825 RMS= 0.95528E-03 Markov E=    -403.2613385     t=   431827.0
Qu     108025 E=     -396.0305687746 steps=  756 RMS= 0.70682E-03 Markov E=    -401.7780580     t=   431832.3
Qu     108026 E=     -403.0729631019 steps=  700 RMS= 0.71760E-03 Markov E=    -401.7780580     t=   431835.0
Qu     108027 E=     -397.7560940473 steps=  735 RMS= 0.91928E-03 Markov E=    -403.0729631     t=   431837.9
Qu     108028 E=     -405.4242546197 steps=  645 RMS= 0.96226E-03 Markov E=    -403.0729631     t=   431840.4
Qu     108029 E=     2786.4893035369 steps=  759 RMS= 0.86729E-03 Markov E=    -405.4242546     t=   431846.2
Qu     108030 E=     -385.7056037757 steps=  668 RMS= 0.98402E-03 Markov E=    -405.4242546     t=   431848.7
Qu     108031 E=     -396.2871661947 steps=  735 RMS= 0.72182E-03 Markov E=    -405.4242546     t=   431851.5
Qu     108032 E=     -392.4002512377 steps=  660 RMS= 0.98805E-03 Markov E=    -405.4242546     t=   431854.1
Qu     108033 E=     -399.5588450563 steps=  789 RMS= 0.55150E-03 Markov E=    -405.4242546     t=   431857.3
Qu     108034 E=     -393.2448016916 steps=  685 RMS= 0.98759E-03 Markov E=    -399.5588451     t=   431861.3
Qu     108035 E=     -403.2613376502 steps=  434 RMS= 0.94482E-03 Markov E=    -399.5588451     t=   431862.6
Qu     108036 E=     -399.6656198373 steps=  430 RMS= 0.93339E-03 Markov E=    -403.2613377     t=   431864.0
Qu     108037 E=     -405.6093851886 steps=  802 RMS= 0.84861E-03 Markov E=    -403.2613377     t=   431867.2
Qu     108038 E=     -400.7555489957 steps=  622 RMS= 0.82012E-03 Markov E=    -405.6093852     t=   431869.6
Qu     108039 E=     -403.4182210889 steps=  896 RMS= 0.98976E-03 Markov E=    -405.6093852     t=   431873.5
Qu     108040 E=     -385.5598426668 steps=  748 RMS= 0.94764E-03 Markov E=    -405.6093852     t=   431876.7
Qu     108041 E=     -405.4379601899 steps=  405 RMS= 0.85294E-03 Markov E=    -405.6093852     t=   431877.9
Qu     108042 E=     -388.9065413811 steps=  824 RMS= 0.86003E-03 Markov E=    -405.4379602     t=   431881.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     108043 E=     -385.6591962097 steps=  709 RMS= 0.65617E-03 Markov E=    -405.4379602     t=   431884.7
Qu     108044 E=     -405.8901185867 steps=  897 RMS= 0.84756E-03 Markov E=    -405.4379602     t=   431888.4
Qu     108045 E=     -403.2613275179 steps=  530 RMS= 0.81809E-03 Markov E=    -405.8901186     t=   431890.3
Qu     108046 E=     -390.6239964609 steps=  446 RMS= 0.99763E-03 Markov E=    -405.8901186     t=   431891.7
Qu     108047 E=     -390.9304813090 steps=  594 RMS= 0.70718E-03 Markov E=    -405.8901186     t=   431893.9
Qu     108048 E=     -391.5179684192 steps= 1086 RMS= 0.95360E-03 Markov E=    -405.8901186     t=   431898.8
Qu     108049 E=     -389.7914957238 steps=  791 RMS= 0.81046E-03 Markov E=    -405.8901186     t=   431902.1
Qu     108050 E=     -400.6974724296 steps=  599 RMS= 0.87165E-03 Markov E=    -405.8901186     t=   431904.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
WARNING - Quench  108051  did not converge
Qu     108051 E=   969426.8888600166 steps=10000 RMS= 0.25930E-01 Markov E=    -405.8901186     t=   431959.5
Qu     108052 E=     -399.6397611835 steps=  652 RMS= 0.94265E-03 Markov E=    -405.8901186     t=   431962.1
Qu     108053 E=     -391.7631556140 steps=  886 RMS= 0.73427E-03 Markov E=    -405.8901186     t=   431965.8
Qu     108054 E=     -399.6658266393 steps=  837 RMS= 0.96781E-03 Markov E=    -405.8901186     t=   431969.2
Qu     108055 E=     -379.0992334764 steps=  899 RMS= 0.83930E-03 Markov E=    -405.8901186     t=   431972.9
Qu     108056 E=     -405.1117177326 steps= 1048 RMS= 0.33921E-03 Markov E=    -405.8901186     t=   431977.5
Qu     108057 E=     -405.1119723109 steps=  423 RMS= 0.92111E-03 Markov E=    -405.1117177     t=   431978.8
Qu     108058 E=     -400.5759471367 steps=  685 RMS= 0.85801E-03 Markov E=    -405.1119723     t=   431981.5
Qu     108059 E=     -401.7869532315 steps=  581 RMS= 0.86526E-03 Markov E=    -405.1119723     t=   431983.6
Qu     108060 E=     -380.7928963174 steps=  741 RMS= 0.70106E-03 Markov E=    -405.1119723     t=   431986.7
Qu     108061 E=     -405.1117083208 steps=  555 RMS= 0.95865E-03 Markov E=    -405.1119723     t=   431988.7
Qu     108062 E=     -386.8000684866 steps=  726 RMS= 0.74197E-03 Markov E=    -405.1117083     t=   431991.6
WARNING - Quench  108063  did not converge
Qu     108063 E=   403409.1696135065 steps=10000 RMS=  2.5031     Markov E=    -405.1117083     t=   432046.7
Qu     108064 E=     -399.2438340568 steps=  712 RMS= 0.67508E-03 Markov E=    -405.1117083     t=   432049.6
Qu     108065 E=     -378.6971493220 steps=  701 RMS= 0.89495E-03 Markov E=    -405.1117083     t=   432054.2
Qu     108066 E=     -390.4347923104 steps=  863 RMS= 0.81448E-03 Markov E=    -405.1117083     t=   432058.0
Qu     108067 E=     -389.0589815540 steps=  787 RMS= 0.88585E-03 Markov E=    -405.1117083     t=   432061.2
Qu     108068 E=     -393.8876775281 steps=  474 RMS= 0.80745E-03 Markov E=    -405.1117083     t=   432062.8
Qu     108069 E=     -390.3742220704 steps=  463 RMS= 0.91795E-03 Markov E=    -405.1117083     t=   432064.2
Qu     108070 E=     -398.2763122334 steps=  400 RMS= 0.99822E-03 Markov E=    -405.1117083     t=   432066.6
Qu     108071 E=     -386.0624270263 steps= 1242 RMS= 0.94867E-03 Markov E=    -405.1117083     t=   432072.6
Qu     108072 E=     -402.9445292359 steps=  442 RMS= 0.93067E-03 Markov E=    -405.1117083     t=   432074.0
Qu     108073 E=     -391.2732702306 steps=  838 RMS= 0.95211E-03 Markov E=    -405.1117083     t=   432077.6
Qu     108074 E=     -405.1116985333 steps=  408 RMS= 0.96616E-03 Markov E=    -405.1117083     t=   432079.5
Qu     108075 E=     -398.1501435243 steps= 1172 RMS= 0.98250E-03 Markov E=    -405.1116985     t=   432084.9
Qu     108076 E=     -403.9528113497 steps=  607 RMS= 0.63263E-03 Markov E=    -405.1116985     t=   432087.2
Qu     108077 E=     -381.4175611808 steps=  437 RMS= 0.87125E-03 Markov E=    -405.1116985     t=   432088.4
Qu     108078 E=     -405.4379552710 steps=  394 RMS= 0.98640E-03 Markov E=    -405.1116985     t=   432089.6
Qu     108079 E=     -404.2588506826 steps=  664 RMS= 0.76681E-03 Markov E=    -405.4379553     t=   432092.2
Qu     108080 E=     -388.8151824973 steps=  610 RMS= 0.88638E-03 Markov E=    -404.2588507     t=   432094.6
Qu     108081 E=     -403.4946029873 steps=  677 RMS= 0.96060E-03 Markov E=    -404.2588507     t=   432097.3
Qu     108082 E=     -405.4379610777 steps=  569 RMS= 0.92356E-03 Markov E=    -403.4946030     t=   432099.3
Qu     108083 E=     -387.9208877654 steps=  581 RMS= 0.71672E-03 Markov E=    -405.4379611     t=   432101.3
Qu     108084 E=     -405.4379538146 steps=  386 RMS= 0.96231E-03 Markov E=    -405.4379611     t=   432102.5
Qu     108085 E=     -397.3334066521 steps=  689 RMS= 0.85398E-03 Markov E=    -405.4379538     t=   432105.3
Qu     108086 E=     -405.4379535084 steps=  547 RMS= 0.92596E-03 Markov E=    -405.4379538     t=   432108.1
Qu     108087 E=     -397.6648577553 steps=  736 RMS= 0.85578E-03 Markov E=    -405.4379535     t=   432111.6
Qu     108088 E=     -403.8603582541 steps=  470 RMS= 0.92414E-03 Markov E=    -405.4379535     t=   432113.2
Qu     108089 E=     -398.4306131980 steps=  406 RMS= 0.75709E-03 Markov E=    -405.4379535     t=   432114.4
Qu     108090 E=     -405.4379385719 steps=  453 RMS= 0.94513E-03 Markov E=    -405.4379535     t=   432115.9
Qu     108091 E=     -385.0476398867 steps=  725 RMS= 0.79722E-03 Markov E=    -405.4379386     t=   432118.9
Qu     108092 E=     -405.8187687442 steps=  865 RMS= 0.64117E-03 Markov E=    -405.4379386     t=   432126.1
Qu     108093 E=     -395.4229827663 steps=  942 RMS= 0.71413E-03 Markov E=    -405.8187687     t=   432130.2
Qu     108094 E=     -377.6935746423 steps=  541 RMS= 0.89652E-03 Markov E=    -405.8187687     t=   432132.1
Qu     108095 E=     -384.1813016574 steps=  803 RMS= 0.73587E-03 Markov E=    -405.8187687     t=   432135.5
Qu     108096 E=     -397.8327915483 steps=  577 RMS= 0.62621E-03 Markov E=    -405.8187687     t=   432138.2
Qu     108097 E=     -405.4380520318 steps=  674 RMS= 0.64512E-03 Markov E=    -405.8187687     t=   432140.9
Qu     108098 E=     -379.4190718991 steps=  833 RMS= 0.94225E-03 Markov E=    -405.4380520     t=   432144.2
Qu     108099 E=     -403.2613576368 steps=  547 RMS= 0.78603E-03 Markov E=    -405.4380520     t=   432146.2
WARNING - Quench  108100  did not converge
Qu     108100 E=   969212.5540344033 steps=10000 RMS=  1.0523     Markov E=    -403.2613576     t=   432200.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     108101 E=     -384.4061212624 steps=  858 RMS= 0.81230E-03 Markov E=    -403.2613576     t=   432204.4
Qu     108102 E=     -402.1563463260 steps=  500 RMS= 0.90767E-03 Markov E=    -403.2613576     t=   432208.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108103  did not converge
Qu     108103 E=     -404.0690747361 steps=  989 RMS= 0.38898E-01 Markov E=    -402.1563463     t=   432213.0
Qu     108104 E=     -395.0280183197 steps=  675 RMS= 0.57663E-03 Markov E=    -404.0690747     t=   432215.6
Qu     108105 E=     -403.2993000693 steps=  746 RMS= 0.92307E-03 Markov E=    -404.0690747     t=   432218.7
Qu     108106 E=     -393.1100520638 steps=  957 RMS= 0.92348E-03 Markov E=    -404.0690747     t=   432222.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108107  did not converge
Qu     108107 E=     -378.8058203038 steps=  996 RMS= 0.19023     Markov E=    -404.0690747     t=   432226.9
Qu     108108 E=     -402.5521075970 steps=  693 RMS= 0.95068E-03 Markov E=    -404.0690747     t=   432229.7
Qu     108109 E=     -389.1198488293 steps=  697 RMS= 0.82480E-03 Markov E=    -404.0690747     t=   432232.5
Qu     108110 E=     -394.0039486865 steps=  957 RMS= 0.80203E-03 Markov E=    -404.0690747     t=   432236.5
Qu     108111 E=     -392.5377971608 steps=  508 RMS= 0.81549E-03 Markov E=    -404.0690747     t=   432238.2
Qu     108112 E=     -389.5877764880 steps=  847 RMS= 0.93767E-03 Markov E=    -404.0690747     t=   432241.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108113  did not converge
Qu     108113 E=     -394.2933520703 steps=  975 RMS= 0.23139E-01 Markov E=    -404.0690747     t=   432246.0
Qu     108114 E=     -403.6912571700 steps=  921 RMS= 0.97201E-03 Markov E=    -404.0690747     t=   432250.1
Qu     108115 E=     -390.8047235339 steps=  748 RMS= 0.90860E-03 Markov E=    -403.6912572     t=   432253.2
Qu     108116 E=     -403.6912954196 steps=  579 RMS= 0.86132E-03 Markov E=    -403.6912572     t=   432255.3
Qu     108117 E=     -403.5045288575 steps=  746 RMS= 0.96176E-03 Markov E=    -403.6912954     t=   432258.3
Qu     108118 E=     -394.5429448989 steps=  828 RMS= 0.94419E-03 Markov E=    -403.6912954     t=   432261.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108119  did not converge
Qu     108119 E=   560780.0123277437 steps= 7572 RMS= 0.42021E-02 Markov E=    -403.6912954     t=   432303.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108120  did not converge
Qu     108120 E=     -393.0042440299 steps=  989 RMS= 0.13990     Markov E=    -403.6912954     t=   432308.1
Qu     108121 E=     -389.0060225470 steps=  861 RMS= 0.83494E-03 Markov E=    -403.6912954     t=   432311.6
Qu     108122 E=     -388.1695894844 steps=  956 RMS= 0.79527E-03 Markov E=    -403.6912954     t=   432315.6
Qu     108123 E=     -401.8864560195 steps=  861 RMS= 0.78268E-03 Markov E=    -403.6912954     t=   432319.3
Qu     108124 E=     -394.6156152835 steps=  564 RMS= 0.88615E-03 Markov E=    -403.6912954     t=   432321.3
Qu     108125 E=     -393.5326729889 steps=  710 RMS= 0.62223E-03 Markov E=    -403.6912954     t=   432324.2
Qu     108126 E=     -388.8213369633 steps=  808 RMS= 0.86009E-03 Markov E=    -403.6912954     t=   432327.6
Qu     108127 E=     -389.6480712004 steps= 1069 RMS= 0.52829E-03 Markov E=    -403.6912954     t=   432332.4
Qu     108128 E=     -396.0292133163 steps=  716 RMS= 0.73587E-03 Markov E=    -403.6912954     t=   432335.3
Qu     108129 E=     2084.7941611204 steps=  994 RMS= 0.81786E-03 Markov E=    -403.6912954     t=   432339.9
Qu     108130 E=     -399.3574818008 steps=  988 RMS= 0.91734E-03 Markov E=    -403.6912954     t=   432344.2
Qu     108131 E=     -392.4927901725 steps=  907 RMS= 0.93375E-03 Markov E=    -403.6912954     t=   432348.0
Qu     108132 E=     -389.9405706908 steps=  915 RMS= 0.98668E-03 Markov E=    -403.6912954     t=   432352.0
Qu     108133 E=     -388.7233421437 steps=  947 RMS= 0.75603E-03 Markov E=    -403.6912954     t=   432356.3
Qu     108134 E=     -400.6117741591 steps=  670 RMS= 0.96313E-03 Markov E=    -403.6912954     t=   432359.0
Qu     108135 E=     -389.3364994300 steps=  780 RMS= 0.74029E-03 Markov E=    -400.6117742     t=   432362.1
Qu     108136 E=     -390.3032685841 steps=  731 RMS= 0.88615E-03 Markov E=    -400.6117742     t=   432365.0
Qu     108137 E=     -400.6212479895 steps=  711 RMS= 0.81425E-03 Markov E=    -400.6117742     t=   432367.8
Qu     108138 E=     -401.5906095913 steps=  760 RMS= 0.64239E-03 Markov E=    -400.6212480     t=   432370.9
Qu     108139 E=     -397.2869660840 steps=  393 RMS= 0.94173E-03 Markov E=    -401.5906096     t=   432372.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108140  did not converge
Qu     108140 E=     -389.3586454639 steps=  983 RMS= 0.21756E-01 Markov E=    -401.5906096     t=   432376.5
Qu     108141 E=     -399.3775064296 steps=  703 RMS= 0.93974E-03 Markov E=    -401.5906096     t=   432379.3
Qu     108142 E=     -391.0211010458 steps= 1134 RMS= 0.64849E-03 Markov E=    -399.3775064     t=   432384.3
Qu     108143 E=     -377.7039899527 steps=  607 RMS= 0.70215E-03 Markov E=    -399.3775064     t=   432386.4
Qu     108144 E=     -391.0585655227 steps=  776 RMS= 0.76743E-03 Markov E=    -399.3775064     t=   432389.5
Qu     108145 E=     -396.8103665547 steps=  537 RMS= 0.94730E-03 Markov E=    -399.3775064     t=   432391.4
WARNING - Quench  108146  did not converge
Qu     108146 E=   969207.8047265286 steps=10000 RMS= 0.30991     Markov E=    -399.3775064     t=   432445.7
Qu     108147 E=     -389.5350258036 steps=  858 RMS= 0.89336E-03 Markov E=    -399.3775064     t=   432449.4
Qu     108148 E=     -390.2039916726 steps=  568 RMS= 0.77848E-03 Markov E=    -399.3775064     t=   432451.4
Qu     108149 E=     -382.5796975091 steps=  781 RMS= 0.99581E-03 Markov E=    -399.3775064     t=   432454.7
Qu     108150 E=     -399.5739997259 steps=  609 RMS= 0.91201E-03 Markov E=    -399.3775064     t=   432456.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     108151 E=     -386.5673583500 steps=  912 RMS= 0.89115E-03 Markov E=    -399.5739997     t=   432460.6
Qu     108152 E=     -390.6821807727 steps=  788 RMS= 0.98955E-03 Markov E=    -399.5739997     t=   432463.8
Qu     108153 E=     -390.2896127805 steps=  744 RMS= 0.89664E-03 Markov E=    -399.5739997     t=   432466.7
Qu     108154 E=     -394.1532660119 steps=  992 RMS= 0.85687E-03 Markov E=    -399.5739997     t=   432470.9
Qu     108155 E=     -399.5739228958 steps=  480 RMS= 0.83288E-03 Markov E=    -399.5739997     t=   432472.5
Qu     108156 E=     -399.5724496698 steps=  848 RMS= 0.96162E-03 Markov E=    -399.5739229     t=   432476.0
Qu     108157 E=     2795.9338807861 steps=  456 RMS= 0.87929E-03 Markov E=    -399.5724497     t=   432477.4
Qu     108158 E=     -392.0477552817 steps=  547 RMS= 0.92690E-03 Markov E=    -399.5724497     t=   432479.3
Qu     108159 E=     -393.6781537662 steps=  590 RMS= 0.84381E-03 Markov E=    -399.5724497     t=   432481.4
Qu     108160 E=     -391.8375731882 steps=  967 RMS= 0.96184E-03 Markov E=    -399.5724497     t=   432485.6
Qu     108161 E=     -399.3687225779 steps=  696 RMS= 0.99843E-03 Markov E=    -399.5724497     t=   432488.3
Qu     108162 E=     -393.6669205348 steps=  525 RMS= 0.83439E-03 Markov E=    -399.3687226     t=   432490.1
Qu     108163 E=     -392.0476443291 steps=  569 RMS= 0.92808E-03 Markov E=    -399.3687226     t=   432492.1
Qu     108164 E=     -399.5739781654 steps=  717 RMS= 0.89339E-03 Markov E=    -399.3687226     t=   432495.0
Qu     108165 E=     -397.0839383404 steps=  486 RMS= 0.99453E-03 Markov E=    -399.5739782     t=   432496.6
Qu     108166 E=     -378.5786999514 steps=  729 RMS= 0.95286E-03 Markov E=    -399.5739782     t=   432499.3
Qu     108167 E=     -399.3687712266 steps=  491 RMS= 0.94850E-03 Markov E=    -399.5739782     t=   432500.9
Qu     108168 E=     -384.6864647627 steps=  956 RMS= 0.72077E-03 Markov E=    -399.3687712     t=   432505.0
Qu     108169 E=     -386.1898569829 steps=  640 RMS= 0.89552E-03 Markov E=    -399.3687712     t=   432507.4
Qu     108170 E=     -400.5738654015 steps=  509 RMS= 0.91467E-03 Markov E=    -399.3687712     t=   432509.2
Qu     108171 E=     -394.6291897129 steps=  646 RMS= 0.85848E-03 Markov E=    -400.5738654     t=   432511.6
Qu     108172 E=     -395.2899473065 steps=  520 RMS= 0.96442E-03 Markov E=    -400.5738654     t=   432513.4
Qu     108173 E=     -400.5738594459 steps=  463 RMS= 0.79535E-03 Markov E=    -400.5738654     t=   432514.9
Qu     108174 E=     -396.2294393619 steps=  361 RMS= 0.94086E-03 Markov E=    -400.5738594     t=   432516.0
Qu     108175 E=     -396.8839788076 steps=  895 RMS= 0.65717E-03 Markov E=    -400.5738594     t=   432519.8
Qu     108176 E=     -380.6504551833 steps=  726 RMS= 0.75439E-03 Markov E=    -400.5738594     t=   432522.5
Qu     108177 E=     -399.8175776018 steps=  667 RMS= 0.99487E-03 Markov E=    -400.5738594     t=   432525.1
Qu     108178 E=     -399.5740085762 steps=  705 RMS= 0.63752E-03 Markov E=    -400.5738594     t=   432528.0
Qu     108179 E=     -400.5738524038 steps=  648 RMS= 0.99028E-03 Markov E=    -400.5738594     t=   432530.6
Qu     108180 E=     -394.9056912528 steps=  607 RMS= 0.96378E-03 Markov E=    -400.5738524     t=   432532.9
Qu     108181 E=     -379.7204936842 steps=  790 RMS= 0.93429E-03 Markov E=    -400.5738524     t=   432536.1
Qu     108182 E=     -397.7421789686 steps=  987 RMS= 0.67195E-03 Markov E=    -400.5738524     t=   432540.4
Qu     108183 E=     -387.3101690411 steps=  681 RMS= 0.83204E-03 Markov E=    -400.5738524     t=   432543.1
Qu     108184 E=     -390.4536236253 steps=  605 RMS= 0.97294E-03 Markov E=    -400.5738524     t=   432545.4
Qu     108185 E=     -401.8471491502 steps=  451 RMS= 0.92003E-03 Markov E=    -400.5738524     t=   432546.8
Qu     108186 E=     -388.8041090686 steps= 1010 RMS= 0.74588E-03 Markov E=    -401.8471492     t=   432551.1
Qu     108187 E=     -391.9221370815 steps=  464 RMS= 0.71328E-03 Markov E=    -401.8471492     t=   432552.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108188  did not converge
Qu     108188 E=     -395.1776129270 steps=  992 RMS= 0.92530E-01 Markov E=    -401.8471492     t=   432556.9
Qu     108189 E=     -396.8837599186 steps=  855 RMS= 0.98353E-03 Markov E=    -401.8471492     t=   432560.5
Qu     108190 E=     -399.6177390175 steps=  486 RMS= 0.56104E-03 Markov E=    -401.8471492     t=   432562.1
Qu     108191 E=     -390.3843302001 steps=  906 RMS= 0.89447E-03 Markov E=    -401.8471492     t=   432566.0
Qu     108192 E=     -392.9280838984 steps=  515 RMS= 0.92840E-03 Markov E=    -401.8471492     t=   432567.8
Qu     108193 E=     -393.2362612537 steps=  776 RMS= 0.89040E-03 Markov E=    -401.8471492     t=   432570.9
Qu     108194 E=     -393.3673638183 steps=  776 RMS= 0.88462E-03 Markov E=    -401.8471492     t=   432574.0
Qu     108195 E=     -388.7175899648 steps=  781 RMS= 0.76432E-03 Markov E=    -401.8471492     t=   432577.2
Qu     108196 E=     -396.4638728516 steps=  593 RMS= 0.90773E-03 Markov E=    -401.8471492     t=   432579.4
Qu     108197 E=     -399.5739868853 steps=  598 RMS= 0.97047E-03 Markov E=    -401.8471492     t=   432581.6
Qu     108198 E=     -399.3723400117 steps=  734 RMS= 0.89970E-03 Markov E=    -401.8471492     t=   432584.5
Qu     108199 E=     -402.5111636355 steps=  434 RMS= 0.99016E-03 Markov E=    -401.8471492     t=   432585.8
Qu     108200 E=     -399.5740277823 steps= 1200 RMS= 0.77244E-03 Markov E=    -402.5111636     t=   432591.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     108201 E=     -400.1196010708 steps=  716 RMS= 0.64995E-03 Markov E=    -402.5111636     t=   432594.0
Qu     108202 E=     -382.2576919507 steps=  856 RMS= 0.89048E-03 Markov E=    -400.1196011     t=   432597.5
Qu     108203 E=     -392.4236366447 steps=  760 RMS= 0.98453E-03 Markov E=    -400.1196011     t=   432600.6
Qu     108204 E=     -398.6181245287 steps=  554 RMS= 0.83822E-03 Markov E=    -400.1196011     t=   432602.6
Qu     108205 E=     -400.1192401216 steps=  317 RMS= 0.98140E-03 Markov E=    -400.1196011     t=   432603.4
Qu     108206 E=     -392.9948091640 steps=  552 RMS= 0.93935E-03 Markov E=    -400.1192401     t=   432605.4
WARNING - Quench  108207  did not converge
Qu     108207 E=  1011024.8841133140 steps=10000 RMS= 0.94295     Markov E=    -400.1192401     t=   432659.0
Qu     108208 E=     -397.1415705040 steps=  545 RMS= 0.75303E-03 Markov E=    -400.1192401     t=   432660.9
Qu     108209 E=     -399.8171394960 steps=  780 RMS= 0.85739E-03 Markov E=    -400.1192401     t=   432664.1
Qu     108210 E=     -401.2471306802 steps=  387 RMS= 0.82224E-03 Markov E=    -399.8171395     t=   432665.2
Qu     108211 E=     -385.6608110369 steps=  964 RMS= 0.84184E-03 Markov E=    -401.2471307     t=   432669.3
Qu     108212 E=     -397.2912315444 steps=  695 RMS= 0.89551E-03 Markov E=    -401.2471307     t=   432672.1
Qu     108213 E=     -397.2912553721 steps=  864 RMS= 0.81106E-03 Markov E=    -397.2912315     t=   432675.9
Qu     108214 E=     -395.5338293515 steps=  357 RMS= 0.96786E-03 Markov E=    -397.2912554     t=   432676.9
Qu     108215 E=     -392.8417029170 steps=  601 RMS= 0.85891E-03 Markov E=    -397.2912554     t=   432679.1
Qu     108216 E=     -386.2320613334 steps=  632 RMS= 0.74494E-03 Markov E=    -397.2912554     t=   432681.6
Qu     108217 E=     -392.9250166675 steps=  673 RMS= 0.89427E-03 Markov E=    -397.2912554     t=   432684.2
Qu     108218 E=     -397.2911918699 steps=  753 RMS= 0.90570E-03 Markov E=    -397.2912554     t=   432687.3
Qu     108219 E=     -394.4117980257 steps=  885 RMS= 0.87944E-03 Markov E=    -397.2911919     t=   432691.2
Qu     108220 E=     -397.2912525612 steps=  430 RMS= 0.92061E-03 Markov E=    -397.2911919     t=   432692.5
Qu     108221 E=     -396.8590609145 steps=  580 RMS= 0.73134E-03 Markov E=    -397.2912526     t=   432694.6
Qu     108222 E=     -396.8589690781 steps=  522 RMS= 0.92072E-03 Markov E=    -396.8590609     t=   432696.4
Qu     108223 E=     -398.1607860800 steps=  400 RMS= 0.86153E-03 Markov E=    -396.8589691     t=   432697.6
Qu     108224 E=     -397.9969655159 steps= 1220 RMS= 0.99701E-03 Markov E=    -398.1607861     t=   432703.1
Qu     108225 E=     -397.9969450904 steps=  513 RMS= 0.94860E-03 Markov E=    -398.1607861     t=   432704.9
Qu     108226 E=     -397.2911228792 steps=  544 RMS= 0.96737E-03 Markov E=    -398.1607861     t=   432706.9
Qu     108227 E=     -397.1413885865 steps=  735 RMS= 0.56241E-03 Markov E=    -398.1607861     t=   432709.9
Qu     108228 E=     -401.7915967705 steps=  519 RMS= 0.98981E-03 Markov E=    -398.1607861     t=   432711.7
Qu     108229 E=     -401.7914655685 steps=  794 RMS= 0.98085E-03 Markov E=    -401.7915968     t=   432714.9
Qu     108230 E=     -394.6783649917 steps=  451 RMS= 0.88450E-03 Markov E=    -401.7914656     t=   432716.4
Qu     108231 E=     -397.7795791090 steps=  900 RMS= 0.84765E-03 Markov E=    -401.7914656     t=   432720.3
Qu     108232 E=     -395.4236631257 steps=  501 RMS= 0.89989E-03 Markov E=    -397.7795791     t=   432722.0
Qu     108233 E=     -395.0152570852 steps=  612 RMS= 0.96671E-03 Markov E=    -395.4236631     t=   432724.4
Qu     108234 E=     -395.0152870399 steps=  482 RMS= 0.74076E-03 Markov E=    -395.0152571     t=   432726.0
Qu     108235 E=     -392.0638473621 steps=  528 RMS= 0.98459E-03 Markov E=    -395.0152870     t=   432727.8
Qu     108236 E=     -395.3566381870 steps=  532 RMS= 0.92309E-03 Markov E=    -392.0638474     t=   432729.6
Qu     108237 E=     -397.1415715259 steps=  580 RMS= 0.96150E-03 Markov E=    -395.3566382     t=   432731.8
Qu     108238 E=     -397.1414476787 steps=  416 RMS= 0.99596E-03 Markov E=    -397.1415715     t=   432733.0
Qu     108239 E=     -397.1415383184 steps=  654 RMS= 0.93770E-03 Markov E=    -397.1414477     t=   432735.5
Qu     108240 E=     -397.2912065634 steps=  643 RMS= 0.99424E-03 Markov E=    -397.1415383     t=   432738.0
Qu     108241 E=     -394.5170566031 steps=  553 RMS= 0.95345E-03 Markov E=    -397.2912066     t=   432740.0
Qu     108242 E=     -398.4583873309 steps=  526 RMS= 0.87467E-03 Markov E=    -397.2912066     t=   432741.9
Qu     108243 E=     -397.3222990378 steps=  886 RMS= 0.98350E-03 Markov E=    -398.4583873     t=   432745.6
Qu     108244 E=     -397.3224799491 steps=  533 RMS= 0.82115E-03 Markov E=    -398.4583873     t=   432747.5
Qu     108245 E=     -397.6021295166 steps=  622 RMS= 0.91224E-03 Markov E=    -398.4583873     t=   432749.9
Qu     108246 E=     -398.0440983087 steps=  594 RMS= 0.93202E-03 Markov E=    -397.6021295     t=   432752.1
Qu     108247 E=     -394.3991525593 steps=  876 RMS= 0.80867E-03 Markov E=    -398.0440983     t=   432755.9
Qu     108248 E=     -390.1646809950 steps=  512 RMS= 0.85646E-03 Markov E=    -398.0440983     t=   432757.6
Qu     108249 E=     -398.0441889355 steps=  423 RMS= 0.61223E-03 Markov E=    -398.0440983     t=   432758.9
Qu     108250 E=     -400.6212211817 steps=  723 RMS= 0.99909E-03 Markov E=    -398.0441889     t=   432761.8
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     108251 E=     2966.4970354101 steps=  715 RMS= 0.81355E-03 Markov E=    -400.6212212     t=   432764.7
Qu     108252 E=     -403.5046472171 steps=  441 RMS= 0.82000E-03 Markov E=    -400.6212212     t=   432766.1
Qu     108253 E=     -393.3180012052 steps=  608 RMS= 0.58954E-03 Markov E=    -403.5046472     t=   432768.5
Qu     108254 E=     -398.0441945735 steps=  771 RMS= 0.99407E-03 Markov E=    -403.5046472     t=   432771.7
Qu     108255 E=     -403.5046544747 steps=  728 RMS= 0.50272E-03 Markov E=    -403.5046472     t=   432774.6
Qu     108256 E=     -397.0055307548 steps=  452 RMS= 0.88449E-03 Markov E=    -403.5046545     t=   432776.1
Qu     108257 E=     -403.5046071481 steps=  545 RMS= 0.91232E-03 Markov E=    -403.5046545     t=   432778.0
Qu     108258 E=     -402.7024660659 steps=  421 RMS= 0.93810E-03 Markov E=    -403.5046071     t=   432779.3
Qu     108259 E=     -404.0187660679 steps=  764 RMS= 0.86901E-03 Markov E=    -403.5046071     t=   432782.5
Qu     108260 E=     -394.8217991633 steps=  496 RMS= 0.92842E-03 Markov E=    -404.0187661     t=   432784.2
Qu     108261 E=     -394.0997459393 steps=  696 RMS= 0.73394E-03 Markov E=    -404.0187661     t=   432786.8
Qu     108262 E=     -393.7536647556 steps=  720 RMS= 0.78413E-03 Markov E=    -404.0187661     t=   432789.8
Qu     108263 E=     -404.1283554628 steps=  732 RMS= 0.95761E-03 Markov E=    -404.0187661     t=   432792.8
Qu     108264 E=     -403.3975602909 steps=  622 RMS= 0.72215E-03 Markov E=    -404.1283555     t=   432795.2
Qu     108265 E=     7074.1971578161 steps=  832 RMS= 0.99715E-03 Markov E=    -404.1283555     t=   432798.8
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     108266 E=     -404.1375849478 steps=  543 RMS= 0.83072E-03 Markov E=    -404.1283555     t=   432800.8
Qu     108267 E=     -405.4380249813 steps=  618 RMS= 0.98412E-03 Markov E=    -404.1375849     t=   432803.1
WARNING - Quench  108268  did not converge
Qu     108268 E=  1070617.5836239570 steps=10000 RMS=  4.0233     Markov E=    -405.4380250     t=   432858.4
Qu     108269 E=     -395.6491150845 steps=  666 RMS= 0.86478E-03 Markov E=    -405.4380250     t=   432861.0
Qu     108270 E=     -394.1000453566 steps=  533 RMS= 0.91363E-03 Markov E=    -405.4380250     t=   432862.8
Qu     108271 E=     -393.0747075405 steps=  787 RMS= 0.97328E-03 Markov E=    -405.4380250     t=   432866.1
Qu     108272 E=     -401.7958260526 steps=  664 RMS= 0.79907E-03 Markov E=    -405.4380250     t=   432868.7
Qu     108273 E=     -404.1375872990 steps=  661 RMS= 0.86937E-03 Markov E=    -405.4380250     t=   432871.2
Qu     108274 E=     -405.4379549125 steps=  713 RMS= 0.69261E-03 Markov E=    -404.1375873     t=   432874.1
Qu     108275 E=     -390.2455240790 steps=  676 RMS= 0.86876E-03 Markov E=    -405.4379549     t=   432876.7
Qu     108276 E=     -405.4385084458 steps=  524 RMS= 0.82990E-03 Markov E=    -405.4379549     t=   432878.5
Qu     108277 E=     -392.8258617828 steps=  623 RMS= 0.99636E-03 Markov E=    -405.4385084     t=   432880.9
Qu     108278 E=     -394.0718837007 steps=  794 RMS= 0.85467E-03 Markov E=    -405.4385084     t=   432884.2
Qu     108279 E=     -405.4385003110 steps=  730 RMS= 0.81364E-03 Markov E=    -405.4385084     t=   432887.1
WARNING - Quench  108280  did not converge
Qu     108280 E=  1011021.1889624610 steps=10000 RMS=  3.2193     Markov E=    -405.4385003     t=   432942.6
Qu     108281 E=     -405.4379501055 steps=  403 RMS= 0.76180E-03 Markov E=    -405.4385003     t=   432943.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108282  did not converge
Qu     108282 E=   430842.7244230364 steps= 9051 RMS= 0.14300E-02 Markov E=    -405.4379501     t=   432993.2
Qu     108283 E=     -405.4379603128 steps=  458 RMS= 0.99134E-03 Markov E=    -405.4379501     t=   432994.7
Qu     108284 E=     -386.0940918137 steps=  414 RMS= 0.91077E-03 Markov E=    -405.4379603     t=   432995.9
Qu     108285 E=     -379.9867787872 steps=  821 RMS= 0.61499E-03 Markov E=    -405.4379603     t=   432999.1
Qu     108286 E=     -403.6797874128 steps=  633 RMS= 0.94077E-03 Markov E=    -405.4379603     t=   433001.6
Qu     108287 E=     -362.7273318059 steps=  813 RMS= 0.97892E-03 Markov E=    -403.6797874     t=   433005.0
Qu     108288 E=     -395.3241634496 steps=  450 RMS= 0.91880E-03 Markov E=    -403.6797874     t=   433006.5
Qu     108289 E=     -399.3687863063 steps=  765 RMS= 0.84875E-03 Markov E=    -403.6797874     t=   433009.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108290  did not converge
Qu     108290 E=   969429.1914716801 steps= 5194 RMS= 0.30427E-01 Markov E=    -399.3687863     t=   433037.2
Qu     108291 E=     -389.6933363715 steps=  662 RMS= 0.97913E-03 Markov E=    -399.3687863     t=   433039.8
Qu     108292 E=     -386.3363300601 steps=  616 RMS= 0.81837E-03 Markov E=    -399.3687863     t=   433042.1
Qu     108293 E=     -386.1346942244 steps=  674 RMS= 0.69723E-03 Markov E=    -399.3687863     t=   433044.6
Qu     108294 E=     -400.5944203825 steps=  506 RMS= 0.94091E-03 Markov E=    -399.3687863     t=   433046.4
Qu     108295 E=     -398.1531225482 steps=  863 RMS= 0.89879E-03 Markov E=    -400.5944204     t=   433050.1
Qu     108296 E=     -400.5943681637 steps=  470 RMS= 0.92715E-03 Markov E=    -400.5944204     t=   433051.6
Qu     108297 E=     -395.5615520524 steps=  674 RMS= 0.93392E-03 Markov E=    -400.5943682     t=   433054.3
Qu     108298 E=     -400.5944192981 steps=  596 RMS= 0.92495E-03 Markov E=    -400.5943682     t=   433056.5
Qu     108299 E=     -400.5944038555 steps=  553 RMS= 0.95244E-03 Markov E=    -400.5944193     t=   433058.5
Qu     108300 E=     -400.3960558896 steps=  632 RMS= 0.99293E-03 Markov E=    -400.5944039     t=   433060.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     108301 E=     -400.5944261901 steps=  500 RMS= 0.88536E-03 Markov E=    -400.3960559     t=   433062.7
Qu     108302 E=     -399.5740040578 steps=  407 RMS= 0.69541E-03 Markov E=    -400.5944262     t=   433063.9
Qu     108303 E=     -400.5943839947 steps=  666 RMS= 0.80429E-03 Markov E=    -400.5944262     t=   433066.4
Qu     108304 E=     -396.0765617423 steps=  614 RMS= 0.75282E-03 Markov E=    -400.5943840     t=   433068.7
Qu     108305 E=     -399.3099319522 steps=  686 RMS= 0.98389E-03 Markov E=    -400.5943840     t=   433071.4
Qu     108306 E=     -380.5236762634 steps=  826 RMS= 0.69628E-03 Markov E=    -400.5943840     t=   433074.7
Qu     108307 E=     -388.7661098267 steps=  762 RMS= 0.94542E-03 Markov E=    -400.5943840     t=   433077.7
Qu     108308 E=     -400.5944219666 steps=  645 RMS= 0.74135E-03 Markov E=    -400.5943840     t=   433080.2
WARNING - Quench  108309  did not converge
Qu     108309 E=   402641.2852187048 steps=10000 RMS= 0.27685     Markov E=    -400.5944220     t=   433134.6
WARNING - Quench  108310  did not converge
Qu     108310 E=   429916.4966630677 steps=10000 RMS= 0.62096     Markov E=    -400.5944220     t=   433187.8
Qu     108311 E=     -394.8210330048 steps=  861 RMS= 0.89814E-03 Markov E=    -400.5944220     t=   433191.3
Qu     108312 E=     -400.8223572763 steps=  957 RMS= 0.84800E-03 Markov E=    -400.5944220     t=   433195.5
WARNING - Quench  108313  did not converge
Qu     108313 E=   969227.7575339791 steps=10000 RMS=  3.9280     Markov E=    -400.8223573     t=   433251.9
Qu     108314 E=     -397.8644360410 steps=  547 RMS= 0.98065E-03 Markov E=    -400.8223573     t=   433253.9
Qu     108315 E=     -394.9471865960 steps=  536 RMS= 0.90348E-03 Markov E=    -400.8223573     t=   433255.7
Qu     108316 E=     -400.5944341395 steps=  459 RMS= 0.93409E-03 Markov E=    -400.8223573     t=   433257.2
Qu     108317 E=     -391.3984191883 steps=  612 RMS= 0.99670E-03 Markov E=    -400.5944341     t=   433259.5
Qu     108318 E=     -386.4238385953 steps=  554 RMS= 0.95969E-03 Markov E=    -400.5944341     t=   433261.5
Qu     108319 E=     -395.9587560889 steps=  572 RMS= 0.95300E-03 Markov E=    -400.5944341     t=   433263.4
Qu     108320 E=     -400.5944751468 steps=  518 RMS= 0.93658E-03 Markov E=    -400.5944341     t=   433265.2
Qu     108321 E=     -395.9165007183 steps=  681 RMS= 0.58908E-03 Markov E=    -400.5944751     t=   433267.9
Qu     108322 E=     -389.2661919718 steps=  556 RMS= 0.60369E-03 Markov E=    -400.5944751     t=   433270.0
Qu     108323 E=     -400.5944317809 steps=  529 RMS= 0.98692E-03 Markov E=    -400.5944751     t=   433271.9
WARNING - Quench  108324  did not converge
Qu     108324 E=   969853.4941063069 steps=10000 RMS=  2.3040     Markov E=    -400.5944318     t=   433328.1
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench  108325  did not converge
Qu     108325 E=   969205.2311759394 steps=10000 RMS= 0.44870     Markov E=    -400.5944318     t=   433383.5
Qu     108326 E=     2071.1414508062 steps=  670 RMS= 0.96194E-03 Markov E=    -400.5944318     t=   433386.2
Qu     108327 E=     -400.5944108760 steps=  410 RMS= 0.92116E-03 Markov E=    -400.5944318     t=   433387.4
Qu     108328 E=     -399.3155824991 steps=  608 RMS= 0.94142E-03 Markov E=    -400.5944109     t=   433389.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108329  did not converge
Qu     108329 E=   419040.7242728035 steps= 9045 RMS= 0.33396E-02 Markov E=    -399.3155825     t=   433439.4
Qu     108330 E=     -392.8481424867 steps=  923 RMS= 0.63376E-03 Markov E=    -399.3155825     t=   433443.4
Qu     108331 E=     -399.3488928684 steps=  812 RMS= 0.70991E-03 Markov E=    -399.3155825     t=   433446.7
Qu     108332 E=     -387.1012149207 steps=  669 RMS= 0.87535E-03 Markov E=    -399.3488929     t=   433449.3
Qu     108333 E=     -400.0668258268 steps=  763 RMS= 0.77014E-03 Markov E=    -399.3488929     t=   433452.5
Qu     108334 E=     -399.7290283199 steps=  811 RMS= 0.58593E-03 Markov E=    -400.0668258     t=   433455.8
Qu     108335 E=     -400.0669745890 steps=  600 RMS= 0.98262E-03 Markov E=    -399.7290283     t=   433458.0
Qu     108336 E=     -400.0670455020 steps=  620 RMS= 0.87477E-03 Markov E=    -400.0669746     t=   433460.3
Qu     108337 E=     -381.2282026017 steps=  844 RMS= 0.75462E-03 Markov E=    -400.0670455     t=   433463.7
Qu     108338 E=     -399.9618794778 steps=  641 RMS= 0.89072E-03 Markov E=    -400.0670455     t=   433466.1
Qu     108339 E=     -400.0669524106 steps=  705 RMS= 0.94340E-03 Markov E=    -399.9618795     t=   433468.9
Qu     108340 E=     -400.1024841858 steps=  611 RMS= 0.84972E-03 Markov E=    -400.0669524     t=   433471.1
Qu     108341 E=     -386.9120466741 steps=  729 RMS= 0.83974E-03 Markov E=    -400.1024842     t=   433473.9
Qu     108342 E=     -398.5669354286 steps=  758 RMS= 0.89773E-03 Markov E=    -400.1024842     t=   433477.0
Qu     108343 E=     -394.8136445616 steps=  781 RMS= 0.92359E-03 Markov E=    -400.1024842     t=   433480.1
Qu     108344 E=     -394.8136657841 steps=  488 RMS= 0.98027E-03 Markov E=    -394.8136446     t=   433481.8
Qu     108345 E=     -394.9526635878 steps=  460 RMS= 0.72412E-03 Markov E=    -394.8136658     t=   433483.2
Qu     108346 E=     -396.7802542535 steps=  640 RMS= 0.86575E-03 Markov E=    -394.9526636     t=   433485.6
Qu     108347 E=     -392.4164670592 steps=  598 RMS= 0.97591E-03 Markov E=    -396.7802543     t=   433487.8
Qu     108348 E=     -393.4673101426 steps=  521 RMS= 0.88818E-03 Markov E=    -396.7802543     t=   433489.6
Qu     108349 E=     -382.2613473613 steps=  622 RMS= 0.80649E-03 Markov E=    -396.7802543     t=   433491.8
Qu     108350 E=     3322.4304152174 steps=  840 RMS= 0.75908E-03 Markov E=    -396.7802543     t=   433495.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     108351 E=     -383.7231380692 steps=  638 RMS= 0.81795E-03 Markov E=    -396.7802543     t=   433497.7
Qu     108352 E=     -390.8129431858 steps= 1021 RMS= 0.99104E-03 Markov E=    -396.7802543     t=   433502.2
Qu     108353 E=     -397.9323725369 steps=  911 RMS= 0.99883E-03 Markov E=    -396.7802543     t=   433506.1
Qu     108354 E=     -392.8327849610 steps=  396 RMS= 0.85141E-03 Markov E=    -397.9323725     t=   433507.2
Qu     108355 E=     -383.7033671043 steps=  767 RMS= 0.84863E-03 Markov E=    -392.8327850     t=   433510.2
Qu     108356 E=     -387.9816851377 steps=  662 RMS= 0.73444E-03 Markov E=    -392.8327850     t=   433512.7
Qu     108357 E=     -392.8328783169 steps=  461 RMS= 0.76759E-03 Markov E=    -392.8327850     t=   433514.2
Qu     108358 E=     -398.0557106110 steps=  940 RMS= 0.89920E-03 Markov E=    -392.8328783     t=   433518.3
Qu     108359 E=     -398.2631065608 steps=  600 RMS= 0.76360E-03 Markov E=    -398.0557106     t=   433520.5
Qu     108360 E=     -383.8815159555 steps=  740 RMS= 0.98786E-03 Markov E=    -398.2631066     t=   433523.5
Qu     108361 E=     -396.7926115306 steps=  622 RMS= 0.71488E-03 Markov E=    -398.2631066     t=   433525.9
WARNING - Quench  108362  did not converge
Qu     108362 E=  1014884.1489318900 steps=10000 RMS= 0.71312E-01 Markov E=    -398.2631066     t=   433581.2
Qu     108363 E=     -398.2630712378 steps=  550 RMS= 0.75801E-03 Markov E=    -398.2631066     t=   433583.2
Qu     108364 E=     -398.2437280431 steps=  766 RMS= 0.71854E-03 Markov E=    -398.2630712     t=   433586.3
Qu     108365 E=     -396.2830973258 steps=  652 RMS= 0.66749E-03 Markov E=    -398.2437280     t=   433588.8
Qu     108366 E=     -398.2631158290 steps=  698 RMS= 0.81849E-03 Markov E=    -398.2437280     t=   433591.6
Qu     108367 E=     -399.0679658476 steps=  585 RMS= 0.80507E-03 Markov E=    -398.2631158     t=   433593.8
Qu     108368 E=     -399.0652599210 steps=  597 RMS= 0.84637E-03 Markov E=    -399.0679658     t=   433596.0
Qu     108369 E=     -393.1888368776 steps=  572 RMS= 0.99875E-03 Markov E=    -399.0652599     t=   433598.1
Qu     108370 E=     -400.0667741891 steps=  609 RMS= 0.97653E-03 Markov E=    -399.0652599     t=   433600.3
Qu     108371 E=     -400.0673546626 steps=  791 RMS= 0.95275E-03 Markov E=    -400.0667742     t=   433603.6
Qu     108372 E=     -397.0478847006 steps=  726 RMS= 0.78676E-03 Markov E=    -400.0673547     t=   433606.5
Qu     108373 E=     -392.7085427663 steps=  825 RMS= 0.78247E-03 Markov E=    -400.0673547     t=   433609.9
Qu     108374 E=     -399.1698973187 steps=  724 RMS= 0.53277E-03 Markov E=    -400.0673547     t=   433612.9
Qu     108375 E=     -399.8078947445 steps=  609 RMS= 0.93973E-03 Markov E=    -400.0673547     t=   433615.2
Qu     108376 E=     -399.9399626734 steps=  740 RMS= 0.98532E-03 Markov E=    -400.0673547     t=   433618.1
Qu     108377 E=     -400.0690934498 steps=  866 RMS= 0.72553E-03 Markov E=    -399.9399627     t=   433621.8
Qu     108378 E=     -400.0669278498 steps=  947 RMS= 0.54731E-03 Markov E=    -400.0690934     t=   433625.7
Qu     108379 E=     -400.7871842677 steps=  525 RMS= 0.65947E-03 Markov E=    -400.0669278     t=   433627.6
Qu     108380 E=     -396.5225764315 steps=  613 RMS= 0.91356E-03 Markov E=    -400.7871843     t=   433629.8
Qu     108381 E=     -399.0173413602 steps=  817 RMS= 0.90993E-03 Markov E=    -400.7871843     t=   433633.1
Qu     108382 E=     2098.6927233123 steps= 1127 RMS= 0.86134E-03 Markov E=    -400.7871843     t=   433638.1
Qu     108383 E=   150686.2157402789 steps= 4406 RMS= 0.65315E-03 Markov E=    -400.7871843     t=   433661.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108384  did not converge
Qu     108384 E=     -380.6822828088 steps=  992 RMS= 0.11056E-01 Markov E=    -400.7871843     t=   433665.4
Qu     108385 E=     -400.7930065983 steps=  757 RMS= 0.91401E-03 Markov E=    -400.7871843     t=   433668.5
Qu     108386 E=     -397.7492049449 steps=  709 RMS= 0.96558E-03 Markov E=    -400.7930066     t=   433671.3
Qu     108387 E=     3319.4836978221 steps=  782 RMS= 0.79643E-03 Markov E=    -400.7930066     t=   433674.5
Qu     108388 E=     -397.3352007845 steps=  924 RMS= 0.85063E-03 Markov E=    -400.7930066     t=   433678.4
Qu     108389 E=     -401.0119103593 steps=  750 RMS= 0.66417E-03 Markov E=    -400.7930066     t=   433681.4
Qu     108390 E=     -401.0117417786 steps=  718 RMS= 0.88643E-03 Markov E=    -401.0119104     t=   433684.2
Qu     108391 E=     -401.0119893260 steps=  488 RMS= 0.66806E-03 Markov E=    -401.0117418     t=   433685.8
Qu     108392 E=     -396.5665084937 steps=  885 RMS= 0.47847E-03 Markov E=    -401.0119893     t=   433689.5
Qu     108393 E=     -399.7966520692 steps=  673 RMS= 0.64718E-03 Markov E=    -401.0119893     t=   433692.1
WARNING - Quench  108394  did not converge
Qu     108394 E=   947812.4895385270 steps=10000 RMS=  6.1369     Markov E=    -399.7966521     t=   433747.2
Qu     108395 E=     -399.7956052847 steps=  642 RMS= 0.70243E-03 Markov E=    -399.7966521     t=   433749.7
Qu     108396 E=     -399.7955542004 steps=  639 RMS= 0.99555E-03 Markov E=    -399.7956053     t=   433752.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108397  did not converge
Qu     108397 E=   406323.1277624738 steps= 6375 RMS= 0.69957E-02 Markov E=    -399.7955542     t=   433786.8
Qu     108398 E=     -398.5619976263 steps=  772 RMS= 0.78298E-03 Markov E=    -399.7955542     t=   433789.9
Qu     108399 E=     -398.5372280367 steps=  588 RMS= 0.82528E-03 Markov E=    -398.5619976     t=   433792.1
WARNING - Quench  108400  did not converge
Qu     108400 E=   416730.7126985239 steps=10000 RMS=  3.9844     Markov E=    -398.5372280     t=   433845.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     108401 E=     -398.9033471145 steps=  917 RMS= 0.89486E-03 Markov E=    -398.5372280     t=   433849.1
Qu     108402 E=     -391.8063785906 steps=  908 RMS= 0.77440E-03 Markov E=    -398.9033471     t=   433853.0
Qu     108403 E=     -395.8227703925 steps=  610 RMS= 0.94644E-03 Markov E=    -398.9033471     t=   433855.2
Qu     108404 E=     -396.1425146473 steps=  796 RMS= 0.75437E-03 Markov E=    -398.9033471     t=   433858.5
Qu     108405 E=     -398.6858239187 steps=  862 RMS= 0.97468E-03 Markov E=    -398.9033471     t=   433862.1
Qu     108406 E=     -381.0792514064 steps=  835 RMS= 0.96274E-03 Markov E=    -398.6858239     t=   433865.5
Qu     108407 E=     -395.4156363163 steps=  677 RMS= 0.90113E-03 Markov E=    -398.6858239     t=   433868.2
Qu     108408 E=     -398.4006644806 steps=  791 RMS= 0.99443E-03 Markov E=    -395.4156363     t=   433871.3
Qu     108409 E=     -398.6859272005 steps=  550 RMS= 0.96533E-03 Markov E=    -398.4006645     t=   433873.2
Qu     108410 E=     -395.2407011889 steps=  696 RMS= 0.90034E-03 Markov E=    -398.6859272     t=   433875.9
Qu     108411 E=     -398.6859077742 steps=  753 RMS= 0.89678E-03 Markov E=    -398.6859272     t=   433879.0
Qu     108412 E=     3310.4723008320 steps=  811 RMS= 0.70059E-03 Markov E=    -398.6859078     t=   433882.3
Qu     108413 E=     -400.0791601246 steps=  755 RMS= 0.96548E-03 Markov E=    -398.6859078     t=   433885.3
Qu     108414 E=     -397.0584972996 steps=  622 RMS= 0.92846E-03 Markov E=    -400.0791601     t=   433887.6
Qu     108415 E=     -400.0790091607 steps=  492 RMS= 0.97472E-03 Markov E=    -400.0791601     t=   433889.2
Qu     108416 E=     -394.3305687620 steps=  759 RMS= 0.98309E-03 Markov E=    -400.0790092     t=   433892.3
Qu     108417 E=     -389.9828848428 steps=  746 RMS= 0.84810E-03 Markov E=    -400.0790092     t=   433895.3
Qu     108418 E=     -396.7151190695 steps=  641 RMS= 0.96430E-03 Markov E=    -400.0790092     t=   433897.7
Qu     108419 E=     -399.4847346603 steps=  855 RMS= 0.69145E-03 Markov E=    -400.0790092     t=   433901.2
Qu     108420 E=     -397.1396844192 steps=  789 RMS= 0.90344E-03 Markov E=    -399.4847347     t=   433904.3
Qu     108421 E=     -385.9932238880 steps=  631 RMS= 0.97752E-03 Markov E=    -399.4847347     t=   433906.7
Qu     108422 E=     -399.2341699707 steps=  580 RMS= 0.96692E-03 Markov E=    -399.4847347     t=   433908.9
Qu     108423 E=     -399.6035588473 steps=  821 RMS= 0.87200E-03 Markov E=    -399.4847347     t=   433912.3
Qu     108424 E=     2984.4600009340 steps= 1081 RMS= 0.83539E-03 Markov E=    -399.6035588     t=   433917.2
Qu     108425 E=     -396.8081573046 steps=  518 RMS= 0.89059E-03 Markov E=    -399.6035588     t=   433918.9
Qu     108426 E=     -399.0174529230 steps=  835 RMS= 0.75627E-03 Markov E=    -399.6035588     t=   433922.5
Qu     108427 E=     -373.9708516246 steps= 1011 RMS= 0.60053E-03 Markov E=    -399.0174529     t=   433927.1
Qu     108428 E=     -394.1802527870 steps=  754 RMS= 0.79083E-03 Markov E=    -399.0174529     t=   433930.0
Qu     108429 E=     -393.1507337237 steps=  727 RMS= 0.75949E-03 Markov E=    -399.0174529     t=   433932.9
Qu     108430 E=     -398.9058227056 steps=  855 RMS= 0.96492E-03 Markov E=    -399.0174529     t=   433936.4
Qu     108431 E=     -389.8171228112 steps=  642 RMS= 0.91812E-03 Markov E=    -398.9058227     t=   433938.9
Qu     108432 E=     -402.4605503036 steps=  473 RMS= 0.95323E-03 Markov E=    -398.9058227     t=   433940.4
Qu     108433 E=     -402.7530215953 steps=  610 RMS= 0.93168E-03 Markov E=    -402.4605503     t=   433942.8
Qu     108434 E=     -393.6459937018 steps=  596 RMS= 0.98736E-03 Markov E=    -402.7530216     t=   433945.1
Qu     108435 E=     -395.8698488075 steps=  518 RMS= 0.88531E-03 Markov E=    -402.7530216     t=   433946.9
Qu     108436 E=     -402.7538765744 steps=  896 RMS= 0.79435E-03 Markov E=    -402.7530216     t=   433950.9
Qu     108437 E=     -388.4272857706 steps=  696 RMS= 0.82342E-03 Markov E=    -402.7538766     t=   433953.7
Qu     108438 E=     -398.3133202104 steps=  502 RMS= 0.92424E-03 Markov E=    -402.7538766     t=   433955.4
Qu     108439 E=     -398.3056619694 steps=  612 RMS= 0.82011E-03 Markov E=    -402.7538766     t=   433957.6
Qu     108440 E=     -398.2054399279 steps=  476 RMS= 0.94377E-03 Markov E=    -402.7538766     t=   433959.2
Qu     108441 E=     -400.6066159920 steps=  647 RMS= 0.87079E-03 Markov E=    -402.7538766     t=   433961.8
Qu     108442 E=     -394.3696605423 steps=  554 RMS= 0.95868E-03 Markov E=    -402.7538766     t=   433963.6
Qu     108443 E=     -397.1648043182 steps=  827 RMS= 0.91338E-03 Markov E=    -402.7538766     t=   433967.1
Qu     108444 E=     -401.1996798522 steps=  409 RMS= 0.90390E-03 Markov E=    -402.7538766     t=   433968.3
Qu     108445 E=     -391.1859906127 steps=  411 RMS= 0.95258E-03 Markov E=    -402.7538766     t=   433969.6
Qu     108446 E=     -396.9513834725 steps=  982 RMS= 0.88350E-03 Markov E=    -402.7538766     t=   433973.8
Qu     108447 E=     -397.8066725861 steps=  825 RMS= 0.85361E-03 Markov E=    -402.7538766     t=   433977.2
Qu     108448 E=     -397.9329950480 steps=  483 RMS= 0.93614E-03 Markov E=    -402.7538766     t=   433978.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108449  did not converge
Qu     108449 E=     -365.2262589221 steps=  995 RMS= 0.26567E-02 Markov E=    -402.7538766     t=   433983.4
Qu     108450 E=     -398.2052563125 steps=  429 RMS= 0.99200E-03 Markov E=    -402.7538766     t=   433984.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     108451 E=     -403.8915747407 steps=  494 RMS= 0.96282E-03 Markov E=    -402.7538766     t=   433986.4
Qu     108452 E=     -397.4339053225 steps=  416 RMS= 0.95337E-03 Markov E=    -403.8915747     t=   433987.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108453  did not converge
Qu     108453 E=   973151.8341893363 steps= 8874 RMS= 0.22066E-01 Markov E=    -403.8915747     t=   434037.1
Qu     108454 E=     -395.8208126936 steps=  953 RMS= 0.80660E-03 Markov E=    -403.8915747     t=   434041.1
Qu     108455 E=     -403.4646159454 steps=  630 RMS= 0.52756E-03 Markov E=    -403.8915747     t=   434043.4
Qu     108456 E=     -386.5776486206 steps=  849 RMS= 0.91513E-03 Markov E=    -403.4646159     t=   434047.0
Qu     108457 E=     -397.1896506363 steps=  519 RMS= 0.72024E-03 Markov E=    -403.4646159     t=   434048.7
Qu     108458 E=     -389.8437678521 steps=  795 RMS= 0.74556E-03 Markov E=    -403.4646159     t=   434051.9
Qu     108459 E=     -382.8625270690 steps= 1043 RMS= 0.97335E-03 Markov E=    -403.4646159     t=   434056.5
Qu     108460 E=     -384.2649711562 steps=  525 RMS= 0.89052E-03 Markov E=    -403.4646159     t=   434058.3
Qu     108461 E=     -402.9294272421 steps=  550 RMS= 0.98804E-03 Markov E=    -403.4646159     t=   434060.3
Qu     108462 E=     -395.1122676293 steps=  914 RMS= 0.80405E-03 Markov E=    -403.4646159     t=   434064.3
Qu     108463 E=     -379.3376401640 steps=  660 RMS= 0.89022E-03 Markov E=    -403.4646159     t=   434066.8
Qu     108464 E=     -401.7775335353 steps=  692 RMS= 0.92775E-03 Markov E=    -403.4646159     t=   434069.7
Qu     108465 E=     -393.7716115962 steps=  904 RMS= 0.80455E-03 Markov E=    -403.4646159     t=   434073.7
Qu     108466 E=     -389.5970105236 steps=  753 RMS= 0.90656E-03 Markov E=    -403.4646159     t=   434076.9
Qu     108467 E=     -394.3648626862 steps=  781 RMS= 0.59180E-03 Markov E=    -403.4646159     t=   434080.1
Qu     108468 E=     -366.5055027351 steps=  529 RMS= 0.93155E-03 Markov E=    -403.4646159     t=   434081.9
Qu     108469 E=     -381.0257345776 steps=  596 RMS= 0.97330E-03 Markov E=    -403.4646159     t=   434084.2
Qu     108470 E=     -394.7239828617 steps=  837 RMS= 0.60104E-03 Markov E=    -403.4646159     t=   434087.7
Qu     108471 E=     -383.8280051474 steps=  848 RMS= 0.67728E-03 Markov E=    -403.4646159     t=   434091.3
Qu     108472 E=     -396.7169149573 steps=  662 RMS= 0.94239E-03 Markov E=    -403.4646159     t=   434093.8
Qu     108473 E=     -396.7169801091 steps=  730 RMS= 0.65822E-03 Markov E=    -403.4646159     t=   434096.8
Qu     108474 E=     -397.3449858860 steps=  710 RMS= 0.83555E-03 Markov E=    -403.4646159     t=   434099.6
Qu     108475 E=     -380.9335821246 steps=  622 RMS= 0.97213E-03 Markov E=    -403.4646159     t=   434102.0
Qu     108476 E=     -398.4396349643 steps= 1073 RMS= 0.78273E-03 Markov E=    -403.4646159     t=   434106.7
Qu     108477 E=   406325.3851429138 steps= 8088 RMS= 0.84173E-03 Markov E=    -403.4646159     t=   434150.4
Qu     108478 E=     -392.5097078255 steps=  698 RMS= 0.98763E-03 Markov E=    -403.4646159     t=   434153.1
Qu     108479 E=     -380.5595350283 steps=  981 RMS= 0.91991E-03 Markov E=    -403.4646159     t=   434157.2
Qu     108480 E=     -383.2886930123 steps=  895 RMS= 0.78281E-03 Markov E=    -403.4646159     t=   434161.0
Qu     108481 E=     -403.1501948773 steps=  849 RMS= 0.97408E-03 Markov E=    -403.4646159     t=   434164.6
Qu     108482 E=     -399.3806440227 steps=  698 RMS= 0.81449E-03 Markov E=    -403.1501949     t=   434167.5
Qu     108483 E=     -386.3666331705 steps=  795 RMS= 0.95633E-03 Markov E=    -403.1501949     t=   434170.7
Qu     108484 E=     -403.1309945549 steps=  455 RMS= 0.97028E-03 Markov E=    -403.1501949     t=   434172.2
Qu     108485 E=     -387.4628813253 steps=  836 RMS= 0.95094E-03 Markov E=    -403.1309946     t=   434175.7
Qu     108486 E=     -372.0039664945 steps=  854 RMS= 0.90724E-03 Markov E=    -403.1309946     t=   434179.1
Qu     108487 E=     -384.2028358714 steps=  959 RMS= 0.95312E-03 Markov E=    -403.1309946     t=   434183.2
Qu     108488 E=     -402.2086461321 steps=  416 RMS= 0.84618E-03 Markov E=    -403.1309946     t=   434184.5
Qu     108489 E=     -390.4675465587 steps=  584 RMS= 0.91284E-03 Markov E=    -403.1309946     t=   434186.7
Qu     108490 E=     -391.3415119400 steps=  606 RMS= 0.78291E-03 Markov E=    -403.1309946     t=   434189.0
Qu     108491 E=     -392.1009849836 steps=  605 RMS= 0.87556E-03 Markov E=    -403.1309946     t=   434191.3
Qu     108492 E=     -392.9713257798 steps=  661 RMS= 0.94636E-03 Markov E=    -403.1309946     t=   434193.8
Qu     108493 E=     -386.6549373001 steps=  740 RMS= 0.98441E-03 Markov E=    -403.1309946     t=   434196.7
Qu     108494 E=     -380.4372039513 steps=  729 RMS= 0.97725E-03 Markov E=    -403.1309946     t=   434199.8
Qu     108495 E=     -398.6189105134 steps=  846 RMS= 0.77163E-03 Markov E=    -403.1309946     t=   434203.3
Qu     108496 E=     -403.3199893577 steps=  505 RMS= 0.94353E-03 Markov E=    -403.1309946     t=   434205.0
Qu     108497 E=     -392.7353606612 steps=  672 RMS= 0.90874E-03 Markov E=    -403.3199894     t=   434207.7
Qu     108498 E=     -385.8019629127 steps=  658 RMS= 0.83214E-03 Markov E=    -403.3199894     t=   434210.2
Qu     108499 E=     -396.9942966883 steps=  850 RMS= 0.95400E-03 Markov E=    -403.3199894     t=   434213.6
Qu     108500 E=     -371.3738095773 steps=  541 RMS= 0.94955E-03 Markov E=    -403.3199894     t=   434215.5
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     108501 E=     -394.5248175642 steps=  744 RMS= 0.86830E-03 Markov E=    -403.3199894     t=   434218.6
Qu     108502 E=     -397.7865998618 steps=  579 RMS= 0.96334E-03 Markov E=    -403.3199894     t=   434220.7
Qu     108503 E=     -403.3200020009 steps=  369 RMS= 0.99811E-03 Markov E=    -403.3199894     t=   434221.7
Qu     108504 E=     -377.6985960951 steps=  575 RMS= 0.78563E-03 Markov E=    -403.3200020     t=   434223.8
Qu     108505 E=     -403.3200037064 steps=  426 RMS= 0.95483E-03 Markov E=    -403.3200020     t=   434225.1
Qu     108506 E=     -391.7414971461 steps=  466 RMS= 0.84653E-03 Markov E=    -403.3200037     t=   434226.6
Qu     108507 E=     -393.5729186168 steps=  670 RMS= 0.67465E-03 Markov E=    -403.3200037     t=   434229.1
Qu     108508 E=     -403.3200224785 steps=  457 RMS= 0.74676E-03 Markov E=    -403.3200037     t=   434230.7
Qu     108509 E=     -397.5458327750 steps=  769 RMS= 0.82931E-03 Markov E=    -403.3200225     t=   434233.9
Qu     108510 E=     -381.9034552419 steps=  701 RMS= 0.93346E-03 Markov E=    -403.3200225     t=   434236.6
Qu     108511 E=     -390.0831874521 steps=  661 RMS= 0.90890E-03 Markov E=    -403.3200225     t=   434239.1
Qu     108512 E=     -395.1734403180 steps=  439 RMS= 0.93499E-03 Markov E=    -403.3200225     t=   434240.5
Qu     108513 E=     -388.3287554169 steps=  635 RMS= 0.98938E-03 Markov E=    -403.3200225     t=   434242.9
Qu     108514 E=     -402.9420442573 steps=  647 RMS= 0.89870E-03 Markov E=    -403.3200225     t=   434245.4
Qu     108515 E=     -393.6085627501 steps=  787 RMS= 0.64322E-03 Markov E=    -402.9420443     t=   434248.6
Qu     108516 E=     -389.7345965015 steps=  698 RMS= 0.93647E-03 Markov E=    -402.9420443     t=   434251.5
Qu     108517 E=     -401.1950361822 steps=  453 RMS= 0.93602E-03 Markov E=    -402.9420443     t=   434252.9
Qu     108518 E=     -393.0507337568 steps=  779 RMS= 0.88112E-03 Markov E=    -402.9420443     t=   434256.2
Qu     108519 E=     -389.2388239307 steps=  473 RMS= 0.94488E-03 Markov E=    -402.9420443     t=   434257.7
Qu     108520 E=     -378.0666663191 steps=  646 RMS= 0.81363E-03 Markov E=    -402.9420443     t=   434260.2
Qu     108521 E=     -397.3044941194 steps=  738 RMS= 0.91133E-03 Markov E=    -402.9420443     t=   434263.2
Qu     108522 E=     -391.2559663517 steps=  757 RMS= 0.94550E-03 Markov E=    -402.9420443     t=   434266.2
Qu     108523 E=     -394.0987221254 steps=  846 RMS= 0.99301E-03 Markov E=    -402.9420443     t=   434269.7
Qu     108524 E=     -397.1667634031 steps=  606 RMS= 0.93920E-03 Markov E=    -402.9420443     t=   434272.1
Qu     108525 E=     -395.3782657877 steps=  614 RMS= 0.75051E-03 Markov E=    -402.9420443     t=   434274.5
Qu     108526 E=     -398.0441853019 steps=  482 RMS= 0.94947E-03 Markov E=    -402.9420443     t=   434276.1
Qu     108527 E=     -390.4911704554 steps=  553 RMS= 0.95363E-03 Markov E=    -402.9420443     t=   434278.1
Qu     108528 E=     -393.8002133945 steps=  665 RMS= 0.89958E-03 Markov E=    -402.9420443     t=   434280.7
Qu     108529 E=     -403.8915893717 steps=  687 RMS= 0.42995E-03 Markov E=    -402.9420443     t=   434283.5
Qu     108530 E=     -403.8915747206 steps=  488 RMS= 0.89110E-03 Markov E=    -403.8915894     t=   434285.1
Qu     108531 E=     -403.8915814679 steps=  407 RMS= 0.82264E-03 Markov E=    -403.8915747     t=   434286.4
Qu     108532 E=     -397.6982489562 steps=  576 RMS= 0.78892E-03 Markov E=    -403.8915815     t=   434288.5
Qu     108533 E=     -394.7791361888 steps=  533 RMS= 0.75691E-03 Markov E=    -403.8915815     t=   434290.4
Qu     108534 E=     -384.2544876147 steps=  945 RMS= 0.92669E-03 Markov E=    -403.8915815     t=   434294.5
Qu     108535 E=     -400.1197330371 steps=  389 RMS= 0.95487E-03 Markov E=    -403.8915815     t=   434295.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108536  did not converge
Qu     108536 E=     -390.7731826047 steps=  992 RMS= 0.14188E+06 Markov E=    -403.8915815     t=   434299.9
Qu     108537 E=     -386.1918498358 steps=  729 RMS= 0.91180E-03 Markov E=    -403.8915815     t=   434302.9
Qu     108538 E=     -397.4339084199 steps=  404 RMS= 0.85036E-03 Markov E=    -403.8915815     t=   434304.1
Qu     108539 E=     -393.2629660677 steps=  726 RMS= 0.90390E-03 Markov E=    -403.8915815     t=   434307.0
Qu     108540 E=     -397.2656935145 steps=  521 RMS= 0.89020E-03 Markov E=    -403.8915815     t=   434308.9
Qu     108541 E=     -385.3145168218 steps=  806 RMS= 0.81590E-03 Markov E=    -403.8915815     t=   434312.2
Qu     108542 E=     -396.7223422377 steps=  765 RMS= 0.84367E-03 Markov E=    -403.8915815     t=   434315.4
Qu     108543 E=     -402.5633749265 steps=  443 RMS= 0.79711E-03 Markov E=    -403.8915815     t=   434316.8
Qu     108544 E=     -388.0938751088 steps=  669 RMS= 0.89451E-03 Markov E=    -402.5633749     t=   434319.5
Qu     108545 E=     -379.4337038542 steps=  532 RMS= 0.92509E-03 Markov E=    -402.5633749     t=   434321.3
Qu     108546 E=     -395.6329067109 steps=  878 RMS= 0.76768E-03 Markov E=    -402.5633749     t=   434324.9
Qu     108547 E=     -396.5045111878 steps=  474 RMS= 0.93066E-03 Markov E=    -402.5633749     t=   434326.5
Qu     108548 E=     -398.1529531439 steps=  465 RMS= 0.99619E-03 Markov E=    -402.5633749     t=   434328.0
Qu     108549 E=     -402.5372959631 steps=  613 RMS= 0.99794E-03 Markov E=    -402.5633749     t=   434330.2
Qu     108550 E=     -392.8862671850 steps=  598 RMS= 0.98034E-03 Markov E=    -402.5372960     t=   434332.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     108551 E=     -394.6459810186 steps=  670 RMS= 0.90734E-03 Markov E=    -402.5372960     t=   434335.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108552  did not converge
Qu     108552 E=     -392.7830750789 steps=  993 RMS= 0.97500E-01 Markov E=    -402.5372960     t=   434339.3
Qu     108553 E=     -398.8331160953 steps=  697 RMS= 0.60623E-03 Markov E=    -402.5372960     t=   434342.0
Qu     108554 E=     -399.0286178080 steps=  643 RMS= 0.92262E-03 Markov E=    -402.5372960     t=   434344.4
Qu     108555 E=     -404.6561659055 steps=  509 RMS= 0.89739E-03 Markov E=    -399.0286178     t=   434346.1
Qu     108556 E=     -394.8800280006 steps=  785 RMS= 0.99929E-03 Markov E=    -404.6561659     t=   434349.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108557  did not converge
Qu     108557 E=   931182.3820281113 steps= 6466 RMS= 0.13932E-01 Markov E=    -404.6561659     t=   434383.3
Qu     108558 E=     -388.7671011477 steps=  812 RMS= 0.92210E-03 Markov E=    -404.6561659     t=   434386.8
Qu     108559 E=     -384.7674147965 steps=  877 RMS= 0.95655E-03 Markov E=    -404.6561659     t=   434390.5
Qu     108560 E=     -399.5089164179 steps=  432 RMS= 0.87411E-03 Markov E=    -404.6561659     t=   434391.9
Qu     108561 E=     -405.9599299752 steps=  609 RMS= 0.71074E-03 Markov E=    -404.6561659     t=   434394.3
Qu     108562 E=     -402.5777260599 steps=  505 RMS= 0.91819E-03 Markov E=    -405.9599300     t=   434396.1
Qu     108563 E=     -403.1992537013 steps=  516 RMS= 0.89718E-03 Markov E=    -405.9599300     t=   434397.9
Qu     108564 E=     -404.3448002780 steps=  441 RMS= 0.77070E-03 Markov E=    -405.9599300     t=   434399.3
Qu     108565 E=     -396.3085820895 steps= 1005 RMS= 0.91926E-03 Markov E=    -405.9599300     t=   434403.7
Qu     108566 E=     -384.0411302756 steps=  683 RMS= 0.94089E-03 Markov E=    -405.9599300     t=   434406.3
Qu     108567 E=     -399.7213954913 steps=  526 RMS= 0.98833E-03 Markov E=    -405.9599300     t=   434408.1
Qu     108568 E=     -404.3448188105 steps=  417 RMS= 0.95577E-03 Markov E=    -405.9599300     t=   434409.5
Qu     108569 E=     -402.6189706629 steps=  746 RMS= 0.84327E-03 Markov E=    -405.9599300     t=   434412.4
Qu     108570 E=     -388.3310729328 steps=  498 RMS= 0.87800E-03 Markov E=    -405.9599300     t=   434414.1
Qu     108571 E=     -381.1755527405 steps=  645 RMS= 0.80567E-03 Markov E=    -405.9599300     t=   434416.5
Qu     108572 E=     -392.9328980546 steps=  797 RMS= 0.84926E-03 Markov E=    -405.9599300     t=   434419.8
Qu     108573 E=     -395.4194484934 steps=  574 RMS= 0.75473E-03 Markov E=    -405.9599300     t=   434421.9
Qu     108574 E=     -389.7977352394 steps= 1089 RMS= 0.89094E-03 Markov E=    -405.9599300     t=   434426.8
Qu     108575 E=     -404.3447998317 steps=  730 RMS= 0.85442E-03 Markov E=    -405.9599300     t=   434429.8
Qu     108576 E=     -400.4812174216 steps=  470 RMS= 0.99715E-03 Markov E=    -404.3447998     t=   434431.3
Qu     108577 E=     3314.2436508949 steps=  589 RMS= 0.90417E-03 Markov E=    -404.3447998     t=   434433.5
Qu     108578 E=     -384.9632432261 steps=  572 RMS= 0.99763E-03 Markov E=    -404.3447998     t=   434435.6
Qu     108579 E=     -387.1555115807 steps=  895 RMS= 0.86186E-03 Markov E=    -404.3447998     t=   434439.3
Qu     108580 E=     -402.3066638309 steps=  415 RMS= 0.87057E-03 Markov E=    -404.3447998     t=   434440.6
Qu     108581 E=     -404.3447968190 steps=  354 RMS= 0.87591E-03 Markov E=    -404.3447998     t=   434441.6
Qu     108582 E=     -399.7077898518 steps=  446 RMS= 0.94328E-03 Markov E=    -404.3447968     t=   434443.1
Qu     108583 E=     -400.4812054589 steps=  351 RMS= 0.89559E-03 Markov E=    -404.3447968     t=   434444.1
Qu     108584 E=     -385.9730869071 steps=  622 RMS= 0.93775E-03 Markov E=    -404.3447968     t=   434446.4
Qu     108585 E=     -381.9588322210 steps=  897 RMS= 0.77891E-03 Markov E=    -404.3447968     t=   434450.0
Qu     108586 E=     -389.6020625710 steps=  513 RMS= 0.96266E-03 Markov E=    -404.3447968     t=   434451.7
Qu     108587 E=     -390.1235263766 steps=  491 RMS= 0.98180E-03 Markov E=    -404.3447968     t=   434453.4
Qu     108588 E=     -402.4141167338 steps=  614 RMS= 0.86300E-03 Markov E=    -404.3447968     t=   434455.7
Qu     108589 E=     -386.6834999168 steps=  631 RMS= 0.73902E-03 Markov E=    -402.4141167     t=   434458.0
Qu     108590 E=     -400.3893447918 steps=  544 RMS= 0.88015E-03 Markov E=    -402.4141167     t=   434460.0
Qu     108591 E=     -403.6675592102 steps=  821 RMS= 0.77455E-03 Markov E=    -402.4141167     t=   434463.5
Qu     108592 E=     -403.6677735584 steps=  424 RMS= 0.87390E-03 Markov E=    -403.6675592     t=   434464.8
Qu     108593 E=     -392.4489698155 steps=  629 RMS= 0.94826E-03 Markov E=    -403.6677736     t=   434467.2
Qu     108594 E=     -405.3598844774 steps=  402 RMS= 0.78249E-03 Markov E=    -403.6677736     t=   434468.5
Qu     108595 E=     -403.6675518401 steps=  447 RMS= 0.76309E-03 Markov E=    -405.3598845     t=   434469.9
Qu     108596 E=     -386.9337794945 steps=  799 RMS= 0.92234E-03 Markov E=    -405.3598845     t=   434473.2
Qu     108597 E=     -405.3598773466 steps=  360 RMS= 0.85166E-03 Markov E=    -405.3598845     t=   434474.3
Qu     108598 E=     -387.4986258006 steps=  804 RMS= 0.95670E-03 Markov E=    -405.3598773     t=   434477.7
Qu     108599 E=     -405.3598781496 steps=  455 RMS= 0.95296E-03 Markov E=    -405.3598773     t=   434479.2
Qu     108600 E=     -399.5732463282 steps=  606 RMS= 0.95912E-03 Markov E=    -405.3598781     t=   434481.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     108601 E=     -383.7562415657 steps=  673 RMS= 0.67762E-03 Markov E=    -405.3598781     t=   434484.3
Qu     108602 E=     -403.8152809317 steps=  520 RMS= 0.97320E-03 Markov E=    -405.3598781     t=   434486.1
Qu     108603 E=     -399.1450555352 steps=  688 RMS= 0.97577E-03 Markov E=    -403.8152809     t=   434488.9
Qu     108604 E=     -399.1914914355 steps=  562 RMS= 0.63049E-03 Markov E=    -399.1450555     t=   434490.8
Qu     108605 E=     -399.1449568599 steps=  423 RMS= 0.59926E-03 Markov E=    -399.1914914     t=   434492.1
Qu     108606 E=     -399.1450936908 steps=  455 RMS= 0.77355E-03 Markov E=    -399.1449569     t=   434493.5
Qu     108607 E=     -399.1450668870 steps=  510 RMS= 0.98051E-03 Markov E=    -399.1450937     t=   434495.2
Qu     108608 E=     -399.1610892038 steps=  669 RMS= 0.89638E-03 Markov E=    -399.1450669     t=   434497.7
Qu     108609 E=     -399.1450953445 steps=  430 RMS= 0.88832E-03 Markov E=    -399.1610892     t=   434499.0
Qu     108610 E=     -393.0771022157 steps=  929 RMS= 0.90468E-03 Markov E=    -399.1450953     t=   434503.0
Qu     108611 E=     -399.1450101530 steps=  498 RMS= 0.91742E-03 Markov E=    -399.1450953     t=   434504.7
Qu     108612 E=     -394.9182271029 steps=  467 RMS= 0.84834E-03 Markov E=    -399.1450102     t=   434506.1
Qu     108613 E=     -399.1450667505 steps=  520 RMS= 0.75445E-03 Markov E=    -399.1450102     t=   434507.9
Qu     108614 E=     -398.8287312831 steps=  629 RMS= 0.79328E-03 Markov E=    -399.1450668     t=   434510.3
Qu     108615 E=     -398.6703831585 steps=  868 RMS= 0.90831E-03 Markov E=    -398.8287313     t=   434513.8
Qu     108616 E=     -392.1104434660 steps=  689 RMS= 0.81103E-03 Markov E=    -398.6703832     t=   434516.5
Qu     108617 E=     -404.8674958420 steps=  594 RMS= 0.70885E-03 Markov E=    -398.6703832     t=   434518.7
Qu     108618 E=     -400.1194521259 steps=  424 RMS= 0.98189E-03 Markov E=    -404.8674958     t=   434520.0
Qu     108619 E=     -402.0647871423 steps=  457 RMS= 0.79199E-03 Markov E=    -404.8674958     t=   434521.4
Qu     108620 E=     -384.3953714450 steps=  970 RMS= 0.94591E-03 Markov E=    -404.8674958     t=   434525.4
Qu     108621 E=     2098.1177796126 steps=  623 RMS= 0.70287E-03 Markov E=    -404.8674958     t=   434527.8
Qu     108622 E=     -394.4164449360 steps=  907 RMS= 0.90085E-03 Markov E=    -404.8674958     t=   434531.5
Qu     108623 E=     -396.2803813016 steps=  580 RMS= 0.79759E-03 Markov E=    -404.8674958     t=   434533.5
Qu     108624 E=     -399.7649044978 steps=  517 RMS= 0.81776E-03 Markov E=    -404.8674958     t=   434535.3
Qu     108625 E=     -398.9410670658 steps=  740 RMS= 0.95718E-03 Markov E=    -404.8674958     t=   434538.1
Qu     108626 E=     -393.3721681220 steps=  860 RMS= 0.79002E-03 Markov E=    -404.8674958     t=   434541.7
Qu     108627 E=     -389.3318055279 steps=  729 RMS= 0.98660E-03 Markov E=    -404.8674958     t=   434544.4
Qu     108628 E=     -392.0111069416 steps=  548 RMS= 0.83200E-03 Markov E=    -404.8674958     t=   434546.4
Qu     108629 E=     -404.9808588386 steps=  470 RMS= 0.88024E-03 Markov E=    -404.8674958     t=   434547.9
Qu     108630 E=     -389.8539680091 steps=  528 RMS= 0.90720E-03 Markov E=    -404.9808588     t=   434549.8
Qu     108631 E=     -397.5505480829 steps=  936 RMS= 0.65812E-03 Markov E=    -404.9808588     t=   434553.9
Qu     108632 E=     -390.0175309730 steps=  845 RMS= 0.83842E-03 Markov E=    -404.9808588     t=   434557.3
Qu     108633 E=     -399.1450675205 steps=  505 RMS= 0.91472E-03 Markov E=    -404.9808588     t=   434559.0
Qu     108634 E=     -404.9622708605 steps=  338 RMS= 0.98740E-03 Markov E=    -404.9808588     t=   434559.9
Qu     108635 E=     -390.5652723944 steps=  495 RMS= 0.99536E-03 Markov E=    -404.9622709     t=   434561.6
Qu     108636 E=     -397.6420734388 steps=  830 RMS= 0.86207E-03 Markov E=    -404.9622709     t=   434565.1
Qu     108637 E=     3261.3518240969 steps= 1075 RMS= 0.66590E-03 Markov E=    -404.9622709     t=   434570.0
Qu     108638 E=     -396.4215931029 steps=  505 RMS= 0.78585E-03 Markov E=    -404.9622709     t=   434571.7
Qu     108639 E=     -388.9549456386 steps=  949 RMS= 0.83272E-03 Markov E=    -404.9622709     t=   434575.7
Qu     108640 E=     -390.6654173444 steps=  503 RMS= 0.90546E-03 Markov E=    -404.9622709     t=   434577.4
Qu     108641 E=     -391.6777837001 steps=  882 RMS= 0.63668E-03 Markov E=    -404.9622709     t=   434581.2
Qu     108642 E=     -397.8155284288 steps=  413 RMS= 0.92515E-03 Markov E=    -404.9622709     t=   434582.5
Qu     108643 E=     -406.6129530476 steps=  519 RMS= 0.96779E-03 Markov E=    -404.9622709     t=   434584.3
Qu     108644 E=     -398.7422597160 steps=  585 RMS= 0.80548E-03 Markov E=    -406.6129530     t=   434586.5
Qu     108645 E=     -406.6129583015 steps=  432 RMS= 0.74298E-03 Markov E=    -406.6129530     t=   434587.8
Qu     108646 E=     -399.1450434302 steps=  494 RMS= 0.75063E-03 Markov E=    -406.6129583     t=   434589.5
Qu     108647 E=     -400.7001285574 steps=  376 RMS= 0.95301E-03 Markov E=    -406.6129583     t=   434590.6
Qu     108648 E=     -383.3761798728 steps=  886 RMS= 0.84707E-03 Markov E=    -406.6129583     t=   434594.4
Qu     108649 E=     -394.2353129670 steps=  991 RMS= 0.96065E-03 Markov E=    -406.6129583     t=   434598.8
Qu     108650 E=     2976.0648394606 steps=  831 RMS= 0.84519E-03 Markov E=    -406.6129583     t=   434602.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     108651 E=     -394.4352297896 steps= 1380 RMS= 0.88256E-03 Markov E=    -406.6129583     t=   434607.9
Qu     108652 E=     -393.9924293683 steps=  773 RMS= 0.71733E-03 Markov E=    -406.6129583     t=   434610.9
Qu     108653 E=     -385.2922273421 steps=  653 RMS= 0.94079E-03 Markov E=    -406.6129583     t=   434613.3
Qu     108654 E=     -396.9103763829 steps=  473 RMS= 0.78900E-03 Markov E=    -406.6129583     t=   434614.9
Qu     108655 E=     -396.7417830502 steps=  754 RMS= 0.82722E-03 Markov E=    -406.6129583     t=   434617.9
Qu     108656 E=     -393.4858094988 steps=  631 RMS= 0.89473E-03 Markov E=    -406.6129583     t=   434620.2
Qu     108657 E=     -398.7422845443 steps=  702 RMS= 0.94428E-03 Markov E=    -406.6129583     t=   434623.0
Qu     108658 E=     -381.5701954625 steps=  958 RMS= 0.60329E-03 Markov E=    -406.6129583     t=   434626.9
Qu     108659 E=     -387.4121452771 steps= 1020 RMS= 0.90724E-03 Markov E=    -406.6129583     t=   434631.2
Qu     108660 E=     -393.6896324505 steps=  513 RMS= 0.98334E-03 Markov E=    -406.6129583     t=   434632.9
Qu     108661 E=     -387.5583287147 steps=  894 RMS= 0.92946E-03 Markov E=    -406.6129583     t=   434636.5
Qu     108662 E=     -388.0868749801 steps=  865 RMS= 0.65252E-03 Markov E=    -406.6129583     t=   434640.2
Qu     108663 E=     -387.3222619514 steps=  466 RMS= 0.91046E-03 Markov E=    -406.6129583     t=   434641.7
Qu     108664 E=     -396.6506115871 steps=  708 RMS= 0.67487E-03 Markov E=    -406.6129583     t=   434644.4
Qu     108665 E=     -406.6129746065 steps=  513 RMS= 0.83257E-03 Markov E=    -406.6129583     t=   434646.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108666  did not converge
Qu     108666 E=   426564.6806592260 steps= 9462 RMS= 0.13038E-01 Markov E=    -406.6129746     t=   434696.7
Qu     108667 E=     -402.3733387654 steps=  429 RMS= 0.81500E-03 Markov E=    -406.6129746     t=   434698.0
Qu     108668 E=     -379.9412740576 steps=  498 RMS= 0.85227E-03 Markov E=    -402.3733388     t=   434699.7
Qu     108669 E=     -387.5442666214 steps=  546 RMS= 0.97151E-03 Markov E=    -402.3733388     t=   434701.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108670  did not converge
Qu     108670 E=     -390.2225973703 steps=  994 RMS=  32.645     Markov E=    -402.3733388     t=   434705.7
Qu     108671 E=     -396.0180702995 steps=  680 RMS= 0.78058E-03 Markov E=    -402.3733388     t=   434708.3
Qu     108672 E=     -398.5898158221 steps=  426 RMS= 0.97242E-03 Markov E=    -402.3733388     t=   434709.6
Qu     108673 E=     2098.8907303833 steps=  429 RMS= 0.96620E-03 Markov E=    -402.3733388     t=   434710.8
WARNING - Quench  108674  did not converge
Qu     108674 E=   609791.0724485952 steps=10000 RMS=  4.0106     Markov E=    -402.3733388     t=   434764.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108675  did not converge
Qu     108675 E=   404312.1127199613 steps= 7747 RMS= 0.23735E-02 Markov E=    -402.3733388     t=   434806.9
Qu     108676 E=     2103.1919485530 steps=  754 RMS= 0.94423E-03 Markov E=    -402.3733388     t=   434810.2
Qu     108677 E=     -395.4699931995 steps=  739 RMS= 0.76065E-03 Markov E=    -402.3733388     t=   434813.1
Qu     108678 E=     -398.4717231164 steps=  678 RMS= 0.96425E-03 Markov E=    -402.3733388     t=   434815.7
Qu     108679 E=     -385.4019062998 steps=  862 RMS= 0.84123E-03 Markov E=    -402.3733388     t=   434819.2
Qu     108680 E=     -381.4180910323 steps=  761 RMS= 0.67715E-03 Markov E=    -402.3733388     t=   434823.8
Qu     108681 E=     -388.9080277488 steps=  862 RMS= 0.71440E-03 Markov E=    -402.3733388     t=   434827.5
Qu     108682 E=     -390.4415245251 steps=  846 RMS= 0.93476E-03 Markov E=    -402.3733388     t=   434831.2
Qu     108683 E=     -398.4279982475 steps=  578 RMS= 0.84463E-03 Markov E=    -402.3733388     t=   434833.3
Qu     108684 E=     -397.5998778171 steps=  728 RMS= 0.98482E-03 Markov E=    -402.3733388     t=   434836.7
Qu     108685 E=     -388.4364525129 steps=  573 RMS= 0.80211E-03 Markov E=    -402.3733388     t=   434838.9
Qu     108686 E=     -395.4699644083 steps=  679 RMS= 0.79477E-03 Markov E=    -402.3733388     t=   434841.7
Qu     108687 E=     -403.7500228803 steps=  355 RMS= 0.92568E-03 Markov E=    -402.3733388     t=   434843.2
Qu     108688 E=     -398.2148837011 steps=  497 RMS= 0.80531E-03 Markov E=    -403.7500229     t=   434845.0
Qu     108689 E=     -392.4534100664 steps=  581 RMS= 0.98977E-03 Markov E=    -403.7500229     t=   434851.1
Qu     108690 E=     -395.8129039375 steps=  765 RMS= 0.89406E-03 Markov E=    -403.7500229     t=   434854.4
Qu     108691 E=     -397.6254960928 steps=  465 RMS= 0.73700E-03 Markov E=    -403.7500229     t=   434856.2
Qu     108692 E=     -399.7811265568 steps=  346 RMS= 0.94668E-03 Markov E=    -403.7500229     t=   434857.5
Qu     108693 E=     -391.0407170136 steps=  763 RMS= 0.86962E-03 Markov E=    -403.7500229     t=   434862.0
Qu     108694 E=     -396.6032254263 steps=  429 RMS= 0.96341E-03 Markov E=    -403.7500229     t=   434863.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108695  did not converge
Qu     108695 E=      547.7342471218 steps=  124 RMS=  18215.     Markov E=    -403.7500229     t=   434865.0
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     108696 E=     -389.6535249281 steps=  643 RMS= 0.74318E-03 Markov E=    -403.7500229     t=   434869.7
Qu     108697 E=     -392.6058601242 steps=  495 RMS= 0.65520E-03 Markov E=    -403.7500229     t=   434871.3
Qu     108698 E=     -403.5718500847 steps=  522 RMS= 0.88925E-03 Markov E=    -403.7500229     t=   434873.2
WARNING - Quench  108699  did not converge
Qu     108699 E=  1019023.7753953360 steps=10000 RMS=  2.9517     Markov E=    -403.5718501     t=   434927.0
Qu     108700 E=     -379.4376696390 steps=  947 RMS= 0.65303E-03 Markov E=    -403.5718501     t=   434930.9
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     108701 E=     2975.2605874090 steps=  844 RMS= 0.97939E-03 Markov E=    -403.5718501     t=   434935.5
Qu     108702 E=     -402.2369086756 steps=  394 RMS= 0.99916E-03 Markov E=    -403.5718501     t=   434936.6
Qu     108703 E=     -400.6515180480 steps=  371 RMS= 0.84614E-03 Markov E=    -403.5718501     t=   434937.7
Qu     108704 E=     -390.2382291849 steps=  944 RMS= 0.93298E-03 Markov E=    -403.5718501     t=   434941.7
Qu     108705 E=     -392.6580348127 steps=  708 RMS= 0.86483E-03 Markov E=    -403.5718501     t=   434944.5
Qu     108706 E=     -397.4815607003 steps=  616 RMS= 0.91798E-03 Markov E=    -403.5718501     t=   434946.7
Qu     108707 E=     -392.2743449706 steps=  679 RMS= 0.90888E-03 Markov E=    -403.5718501     t=   434949.3
Qu     108708 E=     -398.2486323681 steps=  715 RMS= 0.89787E-03 Markov E=    -403.5718501     t=   434952.2
Qu     108709 E=     -392.3854133299 steps=  803 RMS= 0.91981E-03 Markov E=    -403.5718501     t=   434955.4
Qu     108710 E=     -387.6554571055 steps=  761 RMS= 0.97580E-03 Markov E=    -403.5718501     t=   434958.4
Qu     108711 E=     -395.6440980555 steps=  437 RMS= 0.90337E-03 Markov E=    -403.5718501     t=   434959.7
Qu     108712 E=     -398.4476418407 steps=  484 RMS= 0.94650E-03 Markov E=    -403.5718501     t=   434961.3
Qu     108713 E=     -393.4769606001 steps=  590 RMS= 0.81792E-03 Markov E=    -403.5718501     t=   434963.4
Qu     108714 E=     -383.9283789699 steps=  768 RMS= 0.87774E-03 Markov E=    -403.5718501     t=   434966.5
Qu     108715 E=     -398.1840754603 steps=  707 RMS= 0.80402E-03 Markov E=    -403.5718501     t=   434969.3
Qu     108716 E=     -393.2651210311 steps=  872 RMS= 0.73421E-03 Markov E=    -403.5718501     t=   434972.8
Qu     108717 E=   402645.1816341089 steps= 9676 RMS= 0.80954E-03 Markov E=    -403.5718501     t=   435025.1
Qu     108718 E=     -386.7593449862 steps=  981 RMS= 0.99950E-03 Markov E=    -403.5718501     t=   435029.2
Qu     108719 E=     -402.2369121336 steps=  389 RMS= 0.80652E-03 Markov E=    -403.5718501     t=   435030.3
Qu     108720 E=     -396.8561846867 steps=  783 RMS= 0.67734E-03 Markov E=    -403.5718501     t=   435033.5
Qu     108721 E=     -393.3139539067 steps=  693 RMS= 0.76627E-03 Markov E=    -403.5718501     t=   435036.2
Qu     108722 E=     -393.8502877057 steps=  651 RMS= 0.57591E-03 Markov E=    -403.5718501     t=   435038.6
Qu     108723 E=     -403.0785874629 steps=  412 RMS= 0.89144E-03 Markov E=    -403.5718501     t=   435039.8
Qu     108724 E=     -387.7963738818 steps=  686 RMS= 0.79950E-03 Markov E=    -403.0785875     t=   435042.5
Qu     108725 E=     -391.6203467463 steps= 1031 RMS= 0.89365E-03 Markov E=    -403.0785875     t=   435047.0
Qu     108726 E=     -396.4122277466 steps=  751 RMS= 0.84008E-03 Markov E=    -403.0785875     t=   435050.0
Qu     108727 E=     -392.8355432628 steps=  494 RMS= 0.91779E-03 Markov E=    -403.0785875     t=   435051.7
Qu     108728 E=     -392.2246261224 steps=  918 RMS= 0.91243E-03 Markov E=    -403.0785875     t=   435055.6
Qu     108729 E=     -404.3659324132 steps=  373 RMS= 0.98959E-03 Markov E=    -403.0785875     t=   435056.7
Qu     108730 E=     -389.1185560617 steps=  716 RMS= 0.81728E-03 Markov E=    -404.3659324     t=   435059.5
Qu     108731 E=     -402.5377467596 steps=  782 RMS= 0.93853E-03 Markov E=    -404.3659324     t=   435062.7
Qu     108732 E=     -391.3400808063 steps=  697 RMS= 0.99629E-03 Markov E=    -404.3659324     t=   435065.5
WARNING - Quench  108733  did not converge
Qu     108733 E=   966772.8566202759 steps=10000 RMS=  3.3760     Markov E=    -404.3659324     t=   435120.5
Qu     108734 E=     -394.1549710566 steps=  883 RMS= 0.61366E-03 Markov E=    -404.3659324     t=   435124.1
Qu     108735 E=     -401.5503682586 steps=  838 RMS= 0.89216E-03 Markov E=    -404.3659324     t=   435127.5
Qu     108736 E=     -388.4702847108 steps=  550 RMS= 0.97005E-03 Markov E=    -404.3659324     t=   435129.5
Qu     108737 E=     -402.4568269427 steps=  775 RMS= 0.53349E-03 Markov E=    -404.3659324     t=   435132.7
Qu     108738 E=     -399.8560460399 steps=  501 RMS= 0.98720E-03 Markov E=    -402.4568269     t=   435134.3
Qu     108739 E=     -389.9409812633 steps=  471 RMS= 0.78080E-03 Markov E=    -402.4568269     t=   435135.8
Qu     108740 E=     -392.3854455511 steps=  706 RMS= 0.94079E-03 Markov E=    -402.4568269     t=   435138.5
Qu     108741 E=     -401.8559091851 steps=  794 RMS= 0.92258E-03 Markov E=    -402.4568269     t=   435141.7
Qu     108742 E=     -403.7853180997 steps=  384 RMS= 0.93074E-03 Markov E=    -401.8559092     t=   435142.9
Qu     108743 E=     -400.6339657275 steps=  972 RMS= 0.81764E-03 Markov E=    -403.7853181     t=   435147.1
Qu     108744 E=     -396.5711264876 steps=  592 RMS= 0.99110E-03 Markov E=    -403.7853181     t=   435149.3
Qu     108745 E=     -397.7552893195 steps=  338 RMS= 0.99269E-03 Markov E=    -403.7853181     t=   435150.2
Qu     108746 E=     -394.5595209438 steps=  434 RMS= 0.94459E-03 Markov E=    -403.7853181     t=   435151.6
Qu     108747 E=     -393.9999858105 steps=  345 RMS= 0.88899E-03 Markov E=    -403.7853181     t=   435152.6
Qu     108748 E=     -403.6728483518 steps=  631 RMS= 0.98109E-03 Markov E=    -403.7853181     t=   435155.1
Qu     108749 E=     -395.3151283785 steps=  552 RMS= 0.83560E-03 Markov E=    -403.6728484     t=   435157.0
Qu     108750 E=     -391.2444094137 steps=  977 RMS= 0.85631E-03 Markov E=    -403.6728484     t=   435161.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     108751 E=     -393.3300684451 steps=  482 RMS= 0.98929E-03 Markov E=    -403.6728484     t=   435162.8
Qu     108752 E=     -392.6745658080 steps=  596 RMS= 0.99005E-03 Markov E=    -403.6728484     t=   435165.0
Qu     108753 E=     -398.1843503883 steps=  833 RMS= 0.61099E-03 Markov E=    -403.6728484     t=   435168.4
Qu     108754 E=     -391.1283245019 steps=  892 RMS= 0.97651E-03 Markov E=    -403.6728484     t=   435172.1
Qu     108755 E=     -389.1563784474 steps=  632 RMS= 0.68753E-03 Markov E=    -403.6728484     t=   435174.4
Qu     108756 E=     -396.5946061132 steps=  655 RMS= 0.83326E-03 Markov E=    -403.6728484     t=   435176.9
Qu     108757 E=     -388.8149523221 steps=  543 RMS= 0.89794E-03 Markov E=    -403.6728484     t=   435178.8
Qu     108758 E=     -403.6728305595 steps=  430 RMS= 0.81780E-03 Markov E=    -403.6728484     t=   435180.1
Qu     108759 E=     -378.3512857438 steps=  876 RMS= 0.73271E-03 Markov E=    -403.6728306     t=   435183.8
Qu     108760 E=     -400.9663544025 steps=  406 RMS= 0.84911E-03 Markov E=    -403.6728306     t=   435185.0
Qu     108761 E=     -402.8192016025 steps=  898 RMS= 0.84188E-03 Markov E=    -403.6728306     t=   435188.8
Qu     108762 E=     -400.9927895353 steps=  513 RMS= 0.99313E-03 Markov E=    -402.8192016     t=   435190.6
Qu     108763 E=     -396.3797664378 steps=  568 RMS= 0.96981E-03 Markov E=    -400.9927895     t=   435192.6
Qu     108764 E=     -397.3430132591 steps=  616 RMS= 0.97170E-03 Markov E=    -400.9927895     t=   435194.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108765  did not converge
Qu     108765 E=   966773.3996184630 steps= 8544 RMS= 0.27343E-01 Markov E=    -400.9927895     t=   435241.9
Qu     108766 E=     -403.6728248511 steps=  407 RMS= 0.99841E-03 Markov E=    -400.9927895     t=   435243.2
Qu     108767 E=     -387.8719365924 steps=  754 RMS= 0.91254E-03 Markov E=    -403.6728249     t=   435246.1
Qu     108768 E=     -386.2535155825 steps=  672 RMS= 0.65495E-03 Markov E=    -403.6728249     t=   435248.7
Qu     108769 E=     -402.2880578336 steps=  488 RMS= 0.93237E-03 Markov E=    -403.6728249     t=   435250.4
Qu     108770 E=     -402.0998102162 steps=  570 RMS= 0.89080E-03 Markov E=    -403.6728249     t=   435252.4
Qu     108771 E=     -385.7677189734 steps=  757 RMS= 0.72251E-03 Markov E=    -403.6728249     t=   435255.4
Qu     108772 E=     -403.7572181423 steps=  887 RMS= 0.86660E-03 Markov E=    -403.6728249     t=   435259.3
Qu     108773 E=     -402.4616186788 steps=  462 RMS= 0.95430E-03 Markov E=    -403.7572181     t=   435260.8
Qu     108774 E=     -399.8009610213 steps=  772 RMS= 0.94621E-03 Markov E=    -403.7572181     t=   435264.1
Qu     108775 E=     -395.1195064852 steps= 1142 RMS= 0.96367E-03 Markov E=    -403.7572181     t=   435269.2
Qu     108776 E=     -403.7607950386 steps=  422 RMS= 0.92037E-03 Markov E=    -403.7572181     t=   435270.6
Qu     108777 E=     -386.9051863439 steps=  748 RMS= 0.92930E-03 Markov E=    -403.7607950     t=   435273.7
Qu     108778 E=     3299.1491768089 steps=  805 RMS= 0.92229E-03 Markov E=    -403.7607950     t=   435277.1
Qu     108779 E=     -400.1737811781 steps=  734 RMS= 0.80213E-03 Markov E=    -403.7607950     t=   435280.1
Qu     108780 E=     -387.6336989078 steps=  677 RMS= 0.66207E-03 Markov E=    -403.7607950     t=   435282.7
Qu     108781 E=     -403.0421159969 steps= 1118 RMS= 0.98860E-03 Markov E=    -403.7607950     t=   435287.8
Qu     108782 E=     -393.3097204631 steps=  777 RMS= 0.91668E-03 Markov E=    -403.0421160     t=   435290.8
Qu     108783 E=     -400.6869311675 steps=  512 RMS= 0.96637E-03 Markov E=    -403.0421160     t=   435292.5
Qu     108784 E=     -399.8250886621 steps=  535 RMS= 0.98920E-03 Markov E=    -403.0421160     t=   435294.4
Qu     108785 E=     -384.9164142958 steps=  718 RMS= 0.92346E-03 Markov E=    -403.0421160     t=   435297.2
Qu     108786 E=     -389.7465266035 steps=  721 RMS= 0.53522E-03 Markov E=    -403.0421160     t=   435300.2
Qu     108787 E=     -397.5161671530 steps=  735 RMS= 0.97233E-03 Markov E=    -403.0421160     t=   435303.2
Qu     108788 E=     -398.1851491996 steps=  388 RMS= 0.96189E-03 Markov E=    -403.0421160     t=   435304.4
Qu     108789 E=     -395.6131812337 steps=  598 RMS= 0.98127E-03 Markov E=    -403.0421160     t=   435306.6
Qu     108790 E=     -398.7683681171 steps=  435 RMS= 0.87232E-03 Markov E=    -403.0421160     t=   435308.0
Qu     108791 E=     -403.0423801579 steps=  429 RMS= 0.90054E-03 Markov E=    -403.0421160     t=   435309.3
Qu     108792 E=     -403.0727629463 steps=  930 RMS= 0.87529E-03 Markov E=    -403.0423802     t=   435313.3
Qu     108793 E=     -400.9156148454 steps= 1045 RMS= 0.84423E-03 Markov E=    -403.0727629     t=   435318.0
Qu     108794 E=     -392.8502709897 steps=  686 RMS= 0.92648E-03 Markov E=    -403.0727629     t=   435320.6
Qu     108795 E=     -396.1028103324 steps=  851 RMS= 0.90976E-03 Markov E=    -403.0727629     t=   435324.2
Qu     108796 E=     -388.2235368949 steps=  603 RMS= 0.93063E-03 Markov E=    -403.0727629     t=   435326.4
Qu     108797 E=     -389.9124830196 steps=  698 RMS= 0.93654E-03 Markov E=    -403.0727629     t=   435329.2
Qu     108798 E=     -391.6429929235 steps=  894 RMS= 0.85549E-03 Markov E=    -403.0727629     t=   435333.0
Qu     108799 E=     -384.7185390515 steps=  670 RMS= 0.98092E-03 Markov E=    -403.0727629     t=   435335.6
Qu     108800 E=     -389.3710556188 steps=  917 RMS= 0.99993E-03 Markov E=    -403.0727629     t=   435339.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     108801 E=     -401.3734049384 steps=  724 RMS= 0.74968E-03 Markov E=    -403.0727629     t=   435342.6
Qu     108802 E=     -400.9155679095 steps=  458 RMS= 0.98843E-03 Markov E=    -401.3734049     t=   435344.1
Qu     108803 E=     -401.8125184104 steps=  591 RMS= 0.81974E-03 Markov E=    -400.9155679     t=   435346.3
Qu     108804 E=     -392.9798170179 steps=  744 RMS= 0.89437E-03 Markov E=    -401.8125184     t=   435349.3
Qu     108805 E=     -401.2203092085 steps=  644 RMS= 0.98455E-03 Markov E=    -401.8125184     t=   435351.8
Qu     108806 E=     -401.8125077707 steps=  308 RMS= 0.91570E-03 Markov E=    -401.8125184     t=   435352.6
Qu     108807 E=     -401.5534427183 steps=  738 RMS= 0.93067E-03 Markov E=    -401.8125078     t=   435355.6
Qu     108808 E=     -399.6542415313 steps=  924 RMS= 0.93105E-03 Markov E=    -401.8125078     t=   435359.7
Qu     108809 E=     -401.9389010247 steps=  479 RMS= 0.98086E-03 Markov E=    -401.8125078     t=   435361.3
Qu     108810 E=     -396.3604044252 steps= 1059 RMS= 0.75930E-03 Markov E=    -401.9389010     t=   435366.0
Qu     108811 E=     -390.4718831536 steps=  608 RMS= 0.87043E-03 Markov E=    -401.9389010     t=   435368.3
Qu     108812 E=     -401.9388632810 steps=  322 RMS= 0.93394E-03 Markov E=    -401.9389010     t=   435369.2
Qu     108813 E=     -401.8125188525 steps=  509 RMS= 0.68030E-03 Markov E=    -401.9388633     t=   435371.0
Qu     108814 E=     -401.4085468200 steps=  493 RMS= 0.64444E-03 Markov E=    -401.8125189     t=   435372.6
Qu     108815 E=     -393.0357206869 steps=  628 RMS= 0.94065E-03 Markov E=    -401.4085468     t=   435375.1
Qu     108816 E=     -391.5612073717 steps= 1071 RMS= 0.85287E-03 Markov E=    -401.4085468     t=   435379.9
Qu     108817 E=     -401.2845641475 steps=  296 RMS= 0.96429E-03 Markov E=    -401.4085468     t=   435380.7
Qu     108818 E=     -399.8530576211 steps=  433 RMS= 0.87853E-03 Markov E=    -401.2845641     t=   435382.1
Qu     108819 E=     -391.3290067885 steps=  635 RMS= 0.97964E-03 Markov E=    -399.8530576     t=   435384.5
Qu     108820 E=     -397.1287094138 steps= 1035 RMS= 0.84374E-03 Markov E=    -399.8530576     t=   435389.0
Qu     108821 E=     -398.1964100729 steps=  736 RMS= 0.69584E-03 Markov E=    -399.8530576     t=   435392.0
Qu     108822 E=     -387.2538253706 steps=  833 RMS= 0.97193E-03 Markov E=    -399.8530576     t=   435395.2
Qu     108823 E=     -389.8708195683 steps= 1204 RMS= 0.79691E-03 Markov E=    -399.8530576     t=   435400.7
Qu     108824 E=     -401.0540537375 steps=  662 RMS= 0.99360E-03 Markov E=    -399.8530576     t=   435403.4
WARNING - Quench  108825  did not converge
Qu     108825 E=   966780.3840252272 steps=10000 RMS= 0.65195     Markov E=    -401.0540537     t=   435459.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108826  did not converge
Qu     108826 E=   389394.5667130822 steps= 7552 RMS= 0.21819E-02 Markov E=    -401.0540537     t=   435500.2
Qu     108827 E=     -402.2880576431 steps=  574 RMS= 0.97141E-03 Markov E=    -401.0540537     t=   435502.3
Qu     108828 E=     -402.2880488804 steps=  400 RMS= 0.90797E-03 Markov E=    -402.2880576     t=   435503.5
Qu     108829 E=     2967.4140441715 steps= 1021 RMS= 0.79874E-03 Markov E=    -402.2880489     t=   435507.8
Qu     108830 E=     -383.2635974782 steps=  458 RMS= 0.96655E-03 Markov E=    -402.2880489     t=   435509.3
Qu     108831 E=     -388.2878483209 steps=  407 RMS= 0.93496E-03 Markov E=    -402.2880489     t=   435510.6
Qu     108832 E=     -402.3276956999 steps=  724 RMS= 0.94540E-03 Markov E=    -402.2880489     t=   435513.0
WARNING - Quench  108833  did not converge
Qu     108833 E=   971137.0873245924 steps=10000 RMS= 0.55496E-01 Markov E=    -402.3276957     t=   435557.0
Qu     108834 E=     -384.3452966301 steps=  481 RMS= 0.87738E-03 Markov E=    -402.3276957     t=   435558.3
Qu     108835 E=     -394.4720151447 steps=  480 RMS= 0.95967E-03 Markov E=    -402.3276957     t=   435559.8
Qu     108836 E=     -386.1378432368 steps=  765 RMS= 0.75617E-03 Markov E=    -402.3276957     t=   435562.2
Qu     108837 E=     -395.3137437177 steps=  626 RMS= 0.87902E-03 Markov E=    -402.3276957     t=   435564.3
Qu     108838 E=     -388.0868271651 steps=  462 RMS= 0.98378E-03 Markov E=    -402.3276957     t=   435565.6
Qu     108839 E=     -386.0834348431 steps=  721 RMS= 0.84177E-03 Markov E=    -402.3276957     t=   435568.0
Qu     108840 E=     -387.1457986561 steps=  639 RMS= 0.99535E-03 Markov E=    -402.3276957     t=   435570.0
Qu     108841 E=     -402.2880557818 steps=  313 RMS= 0.68671E-03 Markov E=    -402.3276957     t=   435570.8
Qu     108842 E=     -399.5784313023 steps=  426 RMS= 0.60257E-03 Markov E=    -402.2880558     t=   435572.0
Qu     108843 E=   147288.0411007897 steps= 3689 RMS= 0.91481E-03 Markov E=    -402.2880558     t=   435587.5
Qu     108844 E=     -403.6728457125 steps=  503 RMS= 0.86043E-03 Markov E=    -402.2880558     t=   435589.0
Qu     108845 E=     -402.0998521567 steps=  592 RMS= 0.77450E-03 Markov E=    -403.6728457     t=   435590.9
Qu     108846 E=     -391.1865907270 steps=  521 RMS= 0.98089E-03 Markov E=    -402.0998522     t=   435592.5
Qu     108847 E=     -402.8489663021 steps=  337 RMS= 0.72808E-03 Markov E=    -402.0998522     t=   435593.4
Qu     108848 E=     -384.8704239326 steps= 1072 RMS= 0.71345E-03 Markov E=    -402.8489663     t=   435597.5
Qu     108849 E=     -403.6453083654 steps=  796 RMS= 0.78434E-03 Markov E=    -402.8489663     t=   435600.3
WARNING - Quench  108850  did not converge
Qu     108850 E=  1011680.0747206950 steps=10000 RMS=  2.4011     Markov E=    -403.6453084     t=   435645.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     108851 E=     -377.0565745529 steps=  606 RMS= 0.93004E-03 Markov E=    -403.6453084     t=   435647.1
Qu     108852 E=     -398.9329391951 steps=  394 RMS= 0.87846E-03 Markov E=    -403.6453084     t=   435648.4
Qu     108853 E=     -402.8491676347 steps=  711 RMS= 0.77466E-03 Markov E=    -403.6453084     t=   435651.2
Qu     108854 E=     -401.4581186799 steps=  451 RMS= 0.90855E-03 Markov E=    -402.8491676     t=   435652.7
Qu     108855 E=     -402.7102338182 steps=  786 RMS= 0.89900E-03 Markov E=    -402.8491676     t=   435655.9
Qu     108856 E=     -393.7173873147 steps=  589 RMS= 0.90456E-03 Markov E=    -402.7102338     t=   435658.1
Qu     108857 E=     2100.2054558278 steps=  563 RMS= 0.93437E-03 Markov E=    -402.7102338     t=   435660.1
Qu     108858 E=     -402.3752270648 steps=  328 RMS= 0.98479E-03 Markov E=    -402.7102338     t=   435661.0
Qu     108859 E=     -402.0070195740 steps=  440 RMS= 0.95707E-03 Markov E=    -402.3752271     t=   435662.4
Qu     108860 E=     -397.3398044213 steps=  701 RMS= 0.86173E-03 Markov E=    -402.0070196     t=   435665.2
Qu     108861 E=     -377.7419796114 steps=  792 RMS= 0.84104E-03 Markov E=    -402.0070196     t=   435668.5
Qu     108862 E=     -391.4748706805 steps= 1092 RMS= 0.99979E-03 Markov E=    -402.0070196     t=   435673.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108863  did not converge
Qu     108863 E=   389359.1844469823 steps= 9861 RMS= 0.23745E-02 Markov E=    -402.0070196     t=   435727.3
Qu     108864 E=     -399.5544992205 steps=  491 RMS= 0.74457E-03 Markov E=    -402.0070196     t=   435728.9
Qu     108865 E=     -377.4208715378 steps=  677 RMS= 0.90870E-03 Markov E=    -402.0070196     t=   435731.6
Qu     108866 E=     -399.4041060604 steps=  444 RMS= 0.87989E-03 Markov E=    -402.0070196     t=   435733.0
Qu     108867 E=     -396.2528174974 steps=  725 RMS= 0.72227E-03 Markov E=    -402.0070196     t=   435735.7
Qu     108868 E=     -393.0544397395 steps=  663 RMS= 0.82289E-03 Markov E=    -402.0070196     t=   435738.4
Qu     108869 E=     -394.3334512318 steps=  893 RMS= 0.62646E-03 Markov E=    -402.0070196     t=   435742.1
Qu     108870 E=     -390.8761924836 steps=  475 RMS= 0.88776E-03 Markov E=    -402.0070196     t=   435743.7
Qu     108871 E=     -402.0070327983 steps=  319 RMS= 0.87402E-03 Markov E=    -402.0070196     t=   435744.5
Qu     108872 E=     -397.1563552599 steps=  568 RMS= 0.94078E-03 Markov E=    -402.0070328     t=   435746.7
Qu     108873 E=     -399.0789672148 steps=  729 RMS= 0.95740E-03 Markov E=    -402.0070328     t=   435749.6
Qu     108874 E=     -396.2832459507 steps=  923 RMS= 0.89634E-03 Markov E=    -399.0789672     t=   435753.5
Qu     108875 E=     -400.8883049841 steps=  448 RMS= 0.75011E-03 Markov E=    -399.0789672     t=   435755.0
Qu     108876 E=     -398.2293968892 steps=  611 RMS= 0.84139E-03 Markov E=    -400.8883050     t=   435757.3
Qu     108877 E=     -388.8027842120 steps=  655 RMS= 0.98902E-03 Markov E=    -398.2293969     t=   435759.9
Qu     108878 E=     -393.0263023629 steps=  573 RMS= 0.50968E-03 Markov E=    -398.2293969     t=   435762.0
Qu     108879 E=     -392.1743452159 steps=  535 RMS= 0.98953E-03 Markov E=    -398.2293969     t=   435763.9
Qu     108880 E=     -393.4001558332 steps=  677 RMS= 0.84245E-03 Markov E=    -398.2293969     t=   435766.6
Qu     108881 E=     -400.2071164076 steps=  732 RMS= 0.75466E-03 Markov E=    -398.2293969     t=   435769.5
Qu     108882 E=     -400.1951336660 steps=  328 RMS= 0.99203E-03 Markov E=    -400.2071164     t=   435770.4
Qu     108883 E=     -399.8911353812 steps=  364 RMS= 0.91449E-03 Markov E=    -400.1951337     t=   435771.5
Qu     108884 E=     -393.8123175747 steps=  706 RMS= 0.95809E-03 Markov E=    -399.8911354     t=   435774.2
Qu     108885 E=     -376.6697516295 steps=  794 RMS= 0.89989E-03 Markov E=    -399.8911354     t=   435777.4
Qu     108886 E=     -400.7562006126 steps=  883 RMS= 0.95588E-03 Markov E=    -399.8911354     t=   435781.0
Qu     108887 E=     -400.0146723209 steps=  575 RMS= 0.86289E-03 Markov E=    -400.7562006     t=   435783.2
Qu     108888 E=     -400.7533410596 steps=  544 RMS= 0.88175E-03 Markov E=    -400.0146723     t=   435785.1
Qu     108889 E=     -396.4240022796 steps=  954 RMS= 0.66001E-03 Markov E=    -400.7533411     t=   435789.1
Qu     108890 E=     -401.1049506353 steps=  733 RMS= 0.99441E-03 Markov E=    -400.7533411     t=   435792.0
Qu     108891 E=     -400.7532238303 steps=  846 RMS= 0.96070E-03 Markov E=    -401.1049506     t=   435795.5
Qu     108892 E=     -399.8421892502 steps=  836 RMS= 0.97037E-03 Markov E=    -400.7532238     t=   435799.0
Qu     108893 E=     -391.6968032538 steps=  828 RMS= 0.64151E-03 Markov E=    -400.7532238     t=   435802.3
Qu     108894 E=     -386.5684131416 steps=  857 RMS= 0.94723E-03 Markov E=    -400.7532238     t=   435805.7
Qu     108895 E=     -391.6966867588 steps=  665 RMS= 0.94640E-03 Markov E=    -400.7532238     t=   435808.1
Qu     108896 E=     2100.7208425820 steps=  745 RMS= 0.85972E-03 Markov E=    -400.7532238     t=   435811.0
Qu     108897 E=     -400.7534490339 steps=  592 RMS= 0.88484E-03 Markov E=    -400.7532238     t=   435813.2
Qu     108898 E=     -400.7533244806 steps=  410 RMS= 0.97547E-03 Markov E=    -400.7534490     t=   435814.4
Qu     108899 E=     -390.9020968253 steps=  797 RMS= 0.97845E-03 Markov E=    -400.7533245     t=   435817.6
Qu     108900 E=     -397.7199792372 steps=  427 RMS= 0.83191E-03 Markov E=    -400.7533245     t=   435818.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     108901 E=     -403.2946154447 steps=  769 RMS= 0.87245E-03 Markov E=    -397.7199792     t=   435822.1
Qu     108902 E=     -385.4740533126 steps=  606 RMS= 0.70667E-03 Markov E=    -403.2946154     t=   435824.4
Qu     108903 E=     -403.1625979929 steps=  585 RMS= 0.88739E-03 Markov E=    -403.2946154     t=   435826.5
Qu     108904 E=     -403.1686486296 steps=  520 RMS= 0.94259E-03 Markov E=    -403.1625980     t=   435828.4
Qu     108905 E=     -403.1626463474 steps=  423 RMS= 0.88171E-03 Markov E=    -403.1686486     t=   435829.6
Qu     108906 E=     2086.8927023349 steps=  868 RMS= 0.78087E-03 Markov E=    -403.1626463     t=   435833.2
Qu     108907 E=     -402.1590964278 steps=  598 RMS= 0.96996E-03 Markov E=    -403.1626463     t=   435835.4
Qu     108908 E=     -390.6711464246 steps=  758 RMS= 0.98753E-03 Markov E=    -403.1626463     t=   435838.5
Qu     108909 E=     -405.8435337893 steps=  553 RMS= 0.85347E-03 Markov E=    -403.1626463     t=   435840.5
Qu     108910 E=     -387.4427976070 steps=  870 RMS= 0.77654E-03 Markov E=    -405.8435338     t=   435844.1
Qu     108911 E=     -388.1023001732 steps=  682 RMS= 0.78756E-03 Markov E=    -405.8435338     t=   435846.7
Qu     108912 E=     -392.5172652978 steps= 1070 RMS= 0.98682E-03 Markov E=    -405.8435338     t=   435851.3
Qu     108913 E=     -399.1690219260 steps=  508 RMS= 0.99261E-03 Markov E=    -405.8435338     t=   435853.0
Qu     108914 E=     -403.1626584285 steps=  503 RMS= 0.86775E-03 Markov E=    -405.8435338     t=   435854.6
Qu     108915 E=     -393.2327803194 steps=  677 RMS= 0.90788E-03 Markov E=    -405.8435338     t=   435857.2
Qu     108916 E=     -399.1690445384 steps=  702 RMS= 0.73764E-03 Markov E=    -405.8435338     t=   435859.9
Qu     108917 E=     -394.2203125768 steps=  463 RMS= 0.55407E-03 Markov E=    -405.8435338     t=   435861.4
Qu     108918 E=     -401.1400189420 steps=  758 RMS= 0.98276E-03 Markov E=    -405.8435338     t=   435864.4
Qu     108919 E=     -408.5643340382 steps=  589 RMS= 0.91148E-03 Markov E=    -405.8435338     t=   435866.5
Qu     108920 E=     -403.1625634639 steps=  447 RMS= 0.92040E-03 Markov E=    -408.5643340     t=   435868.0
Qu     108921 E=     -402.4902179875 steps=  665 RMS= 0.93584E-03 Markov E=    -403.1625635     t=   435870.5
Qu     108922 E=     -401.3765997618 steps=  900 RMS= 0.80948E-03 Markov E=    -403.1625635     t=   435874.2
Qu     108923 E=     -403.4224024592 steps=  664 RMS= 0.82434E-03 Markov E=    -403.1625635     t=   435876.8
Qu     108924 E=     -394.5486683020 steps=  724 RMS= 0.95778E-03 Markov E=    -403.4224025     t=   435879.5
Qu     108925 E=     -401.9815809254 steps=  745 RMS= 0.72079E-03 Markov E=    -403.4224025     t=   435882.5
Qu     108926 E=     -400.1237124824 steps=  728 RMS= 0.85522E-03 Markov E=    -401.9815809     t=   435885.4
Qu     108927 E=     -401.3390652551 steps=  693 RMS= 0.93982E-03 Markov E=    -401.9815809     t=   435888.1
Qu     108928 E=     -393.5317862849 steps=  602 RMS= 0.95918E-03 Markov E=    -401.3390653     t=   435890.4
Qu     108929 E=     -408.1499413569 steps=  639 RMS= 0.99720E-03 Markov E=    -401.3390653     t=   435892.8
Qu     108930 E=     -399.9916754457 steps=  516 RMS= 0.82904E-03 Markov E=    -408.1499414     t=   435894.6
Qu     108931 E=     -388.7536328373 steps=  911 RMS= 0.95080E-03 Markov E=    -408.1499414     t=   435898.3
Qu     108932 E=     -398.7791583327 steps=  692 RMS= 0.91599E-03 Markov E=    -408.1499414     t=   435901.0
Qu     108933 E=     -408.1499416875 steps=  486 RMS= 0.79885E-03 Markov E=    -408.1499414     t=   435902.6
Qu     108934 E=     -402.0348069288 steps=  945 RMS= 0.95613E-03 Markov E=    -408.1499417     t=   435906.7
WARNING - Quench  108935  did not converge
Qu     108935 E=  1003904.7779723120 steps=10000 RMS=  1.3906     Markov E=    -408.1499417     t=   435960.6
WARNING - Quench  108936  did not converge
Qu     108936 E=  1029137.8508743170 steps=10000 RMS= 0.35985     Markov E=    -408.1499417     t=   436014.2
Qu     108937 E=     -397.6919170958 steps=  990 RMS= 0.97625E-03 Markov E=    -408.1499417     t=   436018.3
Qu     108938 E=     -399.7851153573 steps=  515 RMS= 0.95938E-03 Markov E=    -408.1499417     t=   436020.0
Qu     108939 E=     -397.9523506305 steps= 1195 RMS= 0.63310E-03 Markov E=    -408.1499417     t=   436025.5
Qu     108940 E=     -386.3901861486 steps=  643 RMS= 0.89789E-03 Markov E=    -408.1499417     t=   436028.0
Qu     108941 E=     -396.7216562035 steps=  861 RMS= 0.70570E-03 Markov E=    -408.1499417     t=   436031.4
Qu     108942 E=     -408.1498668092 steps=  301 RMS= 0.95187E-03 Markov E=    -408.1499417     t=   436032.2
Qu     108943 E=     -388.4875512930 steps= 1166 RMS= 0.72401E-03 Markov E=    -408.1498668     t=   436037.3
Qu     108944 E=     -396.1773502103 steps=  567 RMS= 0.87153E-03 Markov E=    -408.1498668     t=   436039.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108945  did not converge
Qu     108945 E=     -388.9028281721 steps=  994 RMS=  15.685     Markov E=    -408.1498668     t=   436043.5
Qu     108946 E=     -383.7796560998 steps= 1228 RMS= 0.79597E-03 Markov E=    -408.1498668     t=   436048.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108947  did not converge
Qu     108947 E=     -401.2441676131 steps=  991 RMS= 0.10966E-01 Markov E=    -408.1498668     t=   436053.1
Qu     108948 E=     -399.7941085375 steps=  909 RMS= 0.98981E-03 Markov E=    -408.1498668     t=   436056.9
Qu     108949 E=     2092.7132110559 steps=  875 RMS= 0.74515E-03 Markov E=    -408.1498668     t=   436060.5
Qu     108950 E=     -400.5167236113 steps=  914 RMS= 0.86658E-03 Markov E=    -408.1498668     t=   436064.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     108951 E=     2106.4587756410 steps=  745 RMS= 0.82166E-03 Markov E=    -408.1498668     t=   436067.4
Qu     108952 E=     -405.1633652799 steps=  494 RMS= 0.83684E-03 Markov E=    -408.1498668     t=   436069.0
Qu     108953 E=     -406.7372080171 steps=  989 RMS= 0.95082E-03 Markov E=    -408.1498668     t=   436073.4
Qu     108954 E=     -399.0677394061 steps= 1028 RMS= 0.62176E-03 Markov E=    -408.1498668     t=   436077.9
Qu     108955 E=     -405.4086756590 steps=  424 RMS= 0.89676E-03 Markov E=    -408.1498668     t=   436079.3
Qu     108956 E=     -383.1021876923 steps=  851 RMS= 0.97438E-03 Markov E=    -408.1498668     t=   436082.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  108957  did not converge
Qu     108957 E=     2080.9959617650 steps=  989 RMS= 0.22229E-01 Markov E=    -408.1498668     t=   436087.2
WARNING - Quench  108958  did not converge
Qu     108958 E=   389352.7832748229 steps=10000 RMS=  3.1032     Markov E=    -408.1498668     t=   436141.5
Qu     108959 E=     -387.4620017851 steps=  732 RMS= 0.99483E-03 Markov E=    -408.1498668     t=   436144.5
Qu     108960 E=     -386.9452284477 steps=  816 RMS= 0.99389E-03 Markov E=    -408.1498668     t=   436147.9
Qu     108961 E=     -399.9913679708 steps=  745 RMS= 0.79808E-03 Markov E=    -408.1498668     t=   436150.9
Qu     108962 E=     -385.3711917626 steps= 1028 RMS= 0.69455E-03 Markov E=    -408.1498668     t=   436155.3
Qu     108963 E=     -383.5169006858 steps=  744 RMS= 0.98112E-03 Markov E=    -408.1498668     t=   436158.3
Qu     108964 E=     -393.1425722756 steps=  621 RMS= 0.74475E-03 Markov E=    -408.1498668     t=   436160.6
Qu     108965 E=     -396.1359236389 steps=  912 RMS= 0.82660E-03 Markov E=    -408.1498668     t=   436164.5
Qu     108966 E=     -397.3670010635 steps=  855 RMS= 0.51217E-03 Markov E=    -408.1498668     t=   436168.0
Qu     108967 E=     -397.3666991216 steps=  798 RMS= 0.95202E-03 Markov E=    -408.1498668     t=   436171.3
Qu     108968 E=     -401.0263228521 steps=  787 RMS= 0.97019E-03 Markov E=    -408.1498668     t=   436174.6
Qu     108969 E=     -397.4530586050 steps=  923 RMS= 0.73734E-03 Markov E=    -408.1498668     t=   436178.5
Qu     108970 E=     -392.9186671379 steps=  771 RMS= 0.86642E-03 Markov E=    -408.1498668     t=   436181.6
Qu     108971 E=     -408.1499318744 steps=  422 RMS= 0.90733E-03 Markov E=    -408.1498668     t=   436182.9
Qu     108972 E=     -388.1467730947 steps=  919 RMS= 0.99126E-03 Markov E=    -408.1499319     t=   436186.7
Qu     108973 E=     -388.3680159027 steps=  879 RMS= 0.96391E-03 Markov E=    -408.1499319     t=   436190.4
Qu     108974 E=     -370.1738830491 steps=  778 RMS= 0.84196E-03 Markov E=    -408.1499319     t=   436193.6
Qu     108975 E=     -384.2660295814 steps=  597 RMS= 0.95091E-03 Markov E=    -408.1499319     t=   436195.7
Qu     108976 E=     -394.2287472697 steps= 1088 RMS= 0.44466E-03 Markov E=    -408.1499319     t=   436200.5
Qu     108977 E=     -408.1499624173 steps=  423 RMS= 0.98461E-03 Markov E=    -408.1499319     t=   436201.8
Qu     108978 E=     -400.4943882070 steps=  840 RMS= 0.55482E-03 Markov E=    -408.1499624     t=   436205.2
Qu     108979 E=     -385.5508111777 steps=  920 RMS= 0.83441E-03 Markov E=    -408.1499624     t=   436209.1
Qu     108980 E=     -397.8452322956 steps=  762 RMS= 0.96588E-03 Markov E=    -408.1499624     t=   436212.1
Qu     108981 E=     2098.1541310558 steps=  732 RMS= 0.97018E-03 Markov E=    -408.1499624     t=   436214.8
Qu     108982 E=     -397.3049731780 steps=  940 RMS= 0.84047E-03 Markov E=    -408.1499624     t=   436218.9
Qu     108983 E=     -399.5480200648 steps=  745 RMS= 0.86834E-03 Markov E=    -408.1499624     t=   436221.7
Qu     108984 E=     -402.8647153589 steps=  441 RMS= 0.82353E-03 Markov E=    -408.1499624     t=   436223.1
Qu     108985 E=     -399.9964085015 steps=  371 RMS= 0.91411E-03 Markov E=    -408.1499624     t=   436224.2
Qu     108986 E=     -399.0259641043 steps=  728 RMS= 0.76231E-03 Markov E=    -408.1499624     t=   436227.0
Qu     108987 E=     -397.5772648349 steps=  490 RMS= 0.96901E-03 Markov E=    -408.1499624     t=   436228.6
Qu     108988 E=     -408.1499802649 steps=  394 RMS= 0.90489E-03 Markov E=    -408.1499624     t=   436229.8
Qu     108989 E=     -402.8649136538 steps=  653 RMS= 0.91215E-03 Markov E=    -408.1499803     t=   436232.3
Qu     108990 E=     -396.7873059850 steps=  822 RMS= 0.87543E-03 Markov E=    -408.1499803     t=   436235.7
Qu     108991 E=     -399.9966367735 steps=  653 RMS= 0.78434E-03 Markov E=    -408.1499803     t=   436238.2
Qu     108992 E=     -408.1499667855 steps=  378 RMS= 0.99960E-03 Markov E=    -408.1499803     t=   436239.3
Qu     108993 E=     -399.9914680321 steps=  500 RMS= 0.97739E-03 Markov E=    -408.1499668     t=   436240.9
Qu     108994 E=     -399.9924549528 steps=  698 RMS= 0.94204E-03 Markov E=    -408.1499668     t=   436243.6
Qu     108995 E=     -394.9711926385 steps=  734 RMS= 0.83559E-03 Markov E=    -408.1499668     t=   436246.5
Qu     108996 E=     -400.5170475196 steps=  665 RMS= 0.85282E-03 Markov E=    -408.1499668     t=   436249.0
Qu     108997 E=     -399.2048212249 steps=  792 RMS= 0.65970E-03 Markov E=    -408.1499668     t=   436252.2
Qu     108998 E=     -384.8825914166 steps=  771 RMS= 0.85537E-03 Markov E=    -408.1499668     t=   436255.2
Qu     108999 E=     -408.1499746989 steps=  422 RMS= 0.99730E-03 Markov E=    -408.1499668     t=   436256.5
Qu     109000 E=     -390.0334791982 steps= 1080 RMS= 0.59850E-03 Markov E=    -408.1499747     t=   436261.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     109001 E=     -402.8116091870 steps=  685 RMS= 0.87969E-03 Markov E=    -408.1499747     t=   436263.9
Qu     109002 E=     -402.8649042031 steps=  422 RMS= 0.85003E-03 Markov E=    -408.1499747     t=   436265.2
Qu     109003 E=     -400.5171234259 steps=  510 RMS= 0.82464E-03 Markov E=    -408.1499747     t=   436266.9
Qu     109004 E=     -408.1499729697 steps=  492 RMS= 0.98173E-03 Markov E=    -408.1499747     t=   436268.6
Qu     109005 E=     -408.1499565082 steps=  402 RMS= 0.99470E-03 Markov E=    -408.1499730     t=   436269.8
Qu     109006 E=     -391.1878465631 steps=  736 RMS= 0.98997E-03 Markov E=    -408.1499565     t=   436272.7
Qu     109007 E=     -399.9966322851 steps=  498 RMS= 0.71158E-03 Markov E=    -408.1499565     t=   436274.3
Qu     109008 E=     -402.2654956900 steps=  348 RMS= 0.74705E-03 Markov E=    -408.1499565     t=   436275.3
Qu     109009 E=     -400.5798280829 steps=  511 RMS= 0.86555E-03 Markov E=    -408.1499565     t=   436277.1
Qu     109010 E=     -399.9917170724 steps=  637 RMS= 0.87138E-03 Markov E=    -408.1499565     t=   436279.5
Qu     109011 E=     -406.7374215934 steps=  486 RMS= 0.96578E-03 Markov E=    -408.1499565     t=   436281.1
Qu     109012 E=     2088.6451945692 steps=  509 RMS= 0.90931E-03 Markov E=    -406.7374216     t=   436282.8
Qu     109013 E=     -400.5171244203 steps=  508 RMS= 0.91273E-03 Markov E=    -406.7374216     t=   436284.5
Qu     109014 E=     -399.4404857513 steps=  563 RMS= 0.85401E-03 Markov E=    -406.7374216     t=   436286.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109015  did not converge
Qu     109015 E=   407356.9910718199 steps= 5204 RMS= 0.16157E-02 Markov E=    -406.7374216     t=   436314.9
Qu     109016 E=     -406.7374066564 steps=  445 RMS= 0.99614E-03 Markov E=    -406.7374216     t=   436316.3
Qu     109017 E=     -383.7846841485 steps=  825 RMS= 0.97297E-03 Markov E=    -406.7374067     t=   436319.4
Qu     109018 E=     -406.7374185674 steps=  448 RMS= 0.92144E-03 Markov E=    -406.7374067     t=   436320.8
Qu     109019 E=     -391.7910410176 steps=  795 RMS= 0.79781E-03 Markov E=    -406.7374186     t=   436324.1
Qu     109020 E=     -402.1270793196 steps=  489 RMS= 0.97714E-03 Markov E=    -406.7374186     t=   436325.7
Qu     109021 E=     -406.7373429608 steps=  382 RMS= 0.98124E-03 Markov E=    -406.7374186     t=   436326.8
Qu     109022 E=     -403.4618384117 steps=  662 RMS= 0.79700E-03 Markov E=    -406.7373430     t=   436329.4
Qu     109023 E=     2097.6838569496 steps=  645 RMS= 0.80675E-03 Markov E=    -406.7373430     t=   436331.8
Qu     109024 E=     -393.1727412650 steps=  454 RMS= 0.94766E-03 Markov E=    -406.7373430     t=   436333.3
Qu     109025 E=     -406.7588194621 steps=  607 RMS= 0.89633E-03 Markov E=    -406.7373430     t=   436335.5
Qu     109026 E=     -379.6951941149 steps=  701 RMS= 0.99698E-03 Markov E=    -406.7588195     t=   436338.2
Qu     109027 E=     -390.2412513999 steps=  651 RMS= 0.87221E-03 Markov E=    -406.7588195     t=   436340.6
Qu     109028 E=     -400.5171970741 steps=  550 RMS= 0.90422E-03 Markov E=    -406.7588195     t=   436342.6
Qu     109029 E=     -396.7873104252 steps=  882 RMS= 0.80915E-03 Markov E=    -406.7588195     t=   436346.3
Qu     109030 E=     -397.9334936944 steps=  424 RMS= 0.96051E-03 Markov E=    -406.7588195     t=   436347.6
Qu     109031 E=     -396.1347128461 steps=  439 RMS= 0.75956E-03 Markov E=    -406.7588195     t=   436348.9
Qu     109032 E=     -386.4806184082 steps=  869 RMS= 0.88698E-03 Markov E=    -406.7588195     t=   436352.5
Qu     109033 E=     -395.4557057850 steps=  557 RMS= 0.72827E-03 Markov E=    -406.7588195     t=   436354.5
Qu     109034 E=     -403.4811619081 steps=  676 RMS= 0.94870E-03 Markov E=    -406.7588195     t=   436357.1
Qu     109035 E=     -396.0055446250 steps=  518 RMS= 0.97014E-03 Markov E=    -403.4811619     t=   436358.9
Qu     109036 E=     -402.8116163205 steps=  473 RMS= 0.72830E-03 Markov E=    -403.4811619     t=   436360.4
Qu     109037 E=     -395.4682590802 steps=  635 RMS= 0.86846E-03 Markov E=    -402.8116163     t=   436362.8
Qu     109038 E=     -402.7882358398 steps=  343 RMS= 0.96425E-03 Markov E=    -402.8116163     t=   436363.8
Qu     109039 E=     -400.3963914166 steps=  436 RMS= 0.92869E-03 Markov E=    -402.7882358     t=   436365.1
Qu     109040 E=     -402.9240821681 steps=  664 RMS= 0.60042E-03 Markov E=    -400.3963914     t=   436367.8
Qu     109041 E=     -399.9458861333 steps=  618 RMS= 0.73937E-03 Markov E=    -402.9240822     t=   436370.1
Qu     109042 E=     -395.9233900727 steps=  591 RMS= 0.91312E-03 Markov E=    -402.9240822     t=   436372.3
Qu     109043 E=     -399.1797838386 steps=  721 RMS= 0.95457E-03 Markov E=    -402.9240822     t=   436375.1
Qu     109044 E=     -388.3208623278 steps=  674 RMS= 0.77157E-03 Markov E=    -399.1797838     t=   436377.6
Qu     109045 E=     -384.6000803943 steps=  704 RMS= 0.80722E-03 Markov E=    -399.1797838     t=   436380.3
Qu     109046 E=     -390.5676763029 steps=  616 RMS= 0.89053E-03 Markov E=    -399.1797838     t=   436382.5
WARNING - Quench  109047  did not converge
Qu     109047 E=  1178454.5369170550 steps=10000 RMS=  1.3093     Markov E=    -399.1797838     t=   436436.7
Qu     109048 E=     -398.1598050489 steps=  559 RMS= 0.60444E-03 Markov E=    -399.1797838     t=   436438.7
Qu     109049 E=     -386.1993029091 steps=  430 RMS= 0.91483E-03 Markov E=    -399.1797838     t=   436440.0
Qu     109050 E=     -389.8918059765 steps=  673 RMS= 0.94206E-03 Markov E=    -399.1797838     t=   436442.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     109051 E=     -397.2117858933 steps=  504 RMS= 0.85230E-03 Markov E=    -399.1797838     t=   436444.1
Qu     109052 E=     -399.2045637546 steps=  488 RMS= 0.92162E-03 Markov E=    -399.1797838     t=   436445.8
Qu     109053 E=     -402.9010460428 steps=  408 RMS= 0.94001E-03 Markov E=    -399.2045638     t=   436447.0
Qu     109054 E=     -402.9010725215 steps=  457 RMS= 0.93615E-03 Markov E=    -402.9010460     t=   436448.5
Qu     109055 E=     -399.7036007564 steps=  549 RMS= 0.99687E-03 Markov E=    -402.9010725     t=   436450.5
Qu     109056 E=     -402.9651069158 steps=  364 RMS= 0.91042E-03 Markov E=    -402.9010725     t=   436451.5
Qu     109057 E=     -383.9495682294 steps=  864 RMS= 0.85718E-03 Markov E=    -402.9651069     t=   436455.1
Qu     109058 E=     -400.7292764424 steps=  773 RMS= 0.96932E-03 Markov E=    -402.9651069     t=   436458.3
Qu     109059 E=     -402.9651709350 steps=  319 RMS= 0.69897E-03 Markov E=    -402.9651069     t=   436459.2
Qu     109060 E=     -399.5292488267 steps=  679 RMS= 0.94538E-03 Markov E=    -402.9651709     t=   436461.8
Qu     109061 E=     -402.6559599048 steps=  410 RMS= 0.98475E-03 Markov E=    -402.9651709     t=   436463.0
Qu     109062 E=     -385.3832534730 steps=  626 RMS= 0.96914E-03 Markov E=    -402.6559599     t=   436465.4
Qu     109063 E=     -384.7389372267 steps=  642 RMS= 0.90931E-03 Markov E=    -402.6559599     t=   436467.8
Qu     109064 E=     -392.3567633983 steps=  527 RMS= 0.97398E-03 Markov E=    -402.6559599     t=   436469.5
Qu     109065 E=     -402.6559715318 steps=  337 RMS= 0.93657E-03 Markov E=    -402.6559599     t=   436470.5
Qu     109066 E=     -396.5900437112 steps=  465 RMS= 0.95275E-03 Markov E=    -402.6559715     t=   436472.0
Qu     109067 E=     -404.0533155012 steps=  638 RMS= 0.90917E-03 Markov E=    -402.6559715     t=   436474.4
Qu     109068 E=     -393.3301796810 steps=  511 RMS= 0.92097E-03 Markov E=    -404.0533155     t=   436476.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109069  did not converge
Qu     109069 E=   407358.0975316491 steps= 4876 RMS= 0.25082E-02 Markov E=    -404.0533155     t=   436502.1
Qu     109070 E=     -393.7651555709 steps=  494 RMS= 0.79700E-03 Markov E=    -404.0533155     t=   436503.5
Qu     109071 E=     -403.1142758736 steps=  803 RMS= 0.51116E-03 Markov E=    -404.0533155     t=   436506.3
Qu     109072 E=     -382.7321799122 steps=  803 RMS= 0.66050E-03 Markov E=    -403.1142759     t=   436509.1
Qu     109073 E=     -391.2004533362 steps=  612 RMS= 0.74095E-03 Markov E=    -403.1142759     t=   436515.2
Qu     109074 E=     -398.9952081578 steps=  837 RMS= 0.78928E-03 Markov E=    -403.1142759     t=   436518.1
Qu     109075 E=     2090.6278530972 steps=  636 RMS= 0.88966E-03 Markov E=    -403.1142759     t=   436520.4
Qu     109076 E=     -400.0875092317 steps=  783 RMS= 0.84320E-03 Markov E=    -403.1142759     t=   436523.1
Qu     109077 E=     -403.1142676319 steps=  461 RMS= 0.92491E-03 Markov E=    -403.1142759     t=   436524.4
Qu     109078 E=     -402.5842297174 steps=  458 RMS= 0.95748E-03 Markov E=    -403.1142676     t=   436525.7
Qu     109079 E=     -402.5842339595 steps=  416 RMS= 0.96602E-03 Markov E=    -402.5842297     t=   436526.8
Qu     109080 E=     -397.0585206798 steps=  460 RMS= 0.95253E-03 Markov E=    -402.5842340     t=   436528.1
Qu     109081 E=     -391.9421205757 steps=  476 RMS= 0.82893E-03 Markov E=    -402.5842340     t=   436533.8
Qu     109082 E=     -402.3250934118 steps=  424 RMS= 0.96473E-03 Markov E=    -402.5842340     t=   436535.0
Qu     109083 E=     -390.7427362894 steps=  607 RMS= 0.93008E-03 Markov E=    -402.5842340     t=   436537.7
Qu     109084 E=     -402.5842192210 steps=  428 RMS= 0.91400E-03 Markov E=    -402.5842340     t=   436539.0
Qu     109085 E=     -402.2046750557 steps=  479 RMS= 0.79081E-03 Markov E=    -402.5842192     t=   436540.6
Qu     109086 E=     -399.8761818976 steps=  609 RMS= 0.98709E-03 Markov E=    -402.2046751     t=   436542.8
Qu     109087 E=     -402.3251209888 steps=  477 RMS= 0.91394E-03 Markov E=    -402.2046751     t=   436544.4
Qu     109088 E=     -373.6545755980 steps=  878 RMS= 0.74114E-03 Markov E=    -402.3251210     t=   436548.1
Qu     109089 E=     -398.5170718302 steps=  635 RMS= 0.88617E-03 Markov E=    -402.3251210     t=   436550.5
Qu     109090 E=     -393.5954884356 steps=  700 RMS= 0.81516E-03 Markov E=    -402.3251210     t=   436558.3
Qu     109091 E=     -400.5540039011 steps=  636 RMS= 0.68481E-03 Markov E=    -402.3251210     t=   436560.7
Qu     109092 E=     -401.9988978141 steps=  386 RMS= 0.97314E-03 Markov E=    -400.5540039     t=   436561.8
Qu     109093 E=     -402.0316434043 steps=  516 RMS= 0.93316E-03 Markov E=    -401.9988978     t=   436563.6
Qu     109094 E=     -402.3067661063 steps=  514 RMS= 0.97019E-03 Markov E=    -402.0316434     t=   436565.3
Qu     109095 E=     -399.6342593643 steps=  397 RMS= 0.90499E-03 Markov E=    -402.3067661     t=   436566.5
Qu     109096 E=     -398.4173350109 steps=  505 RMS= 0.92399E-03 Markov E=    -399.6342594     t=   436568.2
Qu     109097 E=     -389.3808195242 steps=  586 RMS= 0.86163E-03 Markov E=    -398.4173350     t=   436570.2
Qu     109098 E=     -398.4173459709 steps=  376 RMS= 0.98889E-03 Markov E=    -398.4173350     t=   436575.5
Qu     109099 E=     -386.4390263449 steps=  617 RMS= 0.97662E-03 Markov E=    -398.4173460     t=   436579.7
Qu     109100 E=     -398.4173355222 steps=  418 RMS= 0.84978E-03 Markov E=    -398.4173460     t=   436581.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     109101 E=     -393.5491411021 steps=  584 RMS= 0.89364E-03 Markov E=    -398.4173355     t=   436583.3
Qu     109102 E=     -395.1271854991 steps=  491 RMS= 0.98320E-03 Markov E=    -398.4173355     t=   436584.7
Qu     109103 E=     -399.1419138027 steps=  377 RMS= 0.91981E-03 Markov E=    -398.4173355     t=   436585.7
Qu     109104 E=     -397.2155040585 steps=  487 RMS= 0.91191E-03 Markov E=    -399.1419138     t=   436587.1
Qu     109105 E=     -388.2767376608 steps=  867 RMS= 0.88591E-03 Markov E=    -397.2155041     t=   436590.1
Qu     109106 E=     -397.4302777642 steps=  477 RMS= 0.98126E-03 Markov E=    -397.2155041     t=   436591.5
Qu     109107 E=     -383.4721772683 steps=  846 RMS= 0.87984E-03 Markov E=    -397.4302778     t=   436594.4
Qu     109108 E=     -393.6090655347 steps=  387 RMS= 0.95696E-03 Markov E=    -397.4302778     t=   436596.7
WARNING - Quench  109109  did not converge
Qu     109109 E=   407361.2555192885 steps=10000 RMS= 0.15372     Markov E=    -397.4302778     t=   436640.9
Qu     109110 E=     -395.9067250315 steps=  431 RMS= 0.89302E-03 Markov E=    -397.4302778     t=   436642.0
Qu     109111 E=     -382.1802558475 steps=  680 RMS= 0.98240E-03 Markov E=    -395.9067250     t=   436644.2
Qu     109112 E=     -397.9235326568 steps=  342 RMS= 0.80988E-03 Markov E=    -395.9067250     t=   436645.1
Qu     109113 E=     -393.3816976288 steps=  471 RMS= 0.77968E-03 Markov E=    -397.9235327     t=   436646.4
WARNING - Quench  109114  did not converge
Qu     109114 E=   968180.1132112463 steps=10000 RMS=  22.755     Markov E=    -397.9235327     t=   436689.1
Qu     109115 E=     -392.4887915884 steps=  531 RMS= 0.99458E-03 Markov E=    -397.9235327     t=   436690.7
Qu     109116 E=     -400.6749387159 steps=  533 RMS= 0.96105E-03 Markov E=    -397.9235327     t=   436692.2
Qu     109117 E=     -396.0732849590 steps=  562 RMS= 0.95499E-03 Markov E=    -400.6749387     t=   436698.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109118  did not converge
Qu     109118 E=   428738.4910376274 steps= 6179 RMS= 0.43929E-02 Markov E=    -396.0732850     t=   436731.7
Qu     109119 E=     -370.5185790925 steps=  872 RMS= 0.94746E-03 Markov E=    -396.0732850     t=   436737.6
Qu     109120 E=     -391.8651058186 steps=  692 RMS= 0.57571E-03 Markov E=    -396.0732850     t=   436740.4
Qu     109121 E=     -389.4854969797 steps=  491 RMS= 0.99969E-03 Markov E=    -396.0732850     t=   436742.3
Qu     109122 E=     -398.5800163731 steps=  664 RMS= 0.48553E-03 Markov E=    -396.0732850     t=   436744.9
Qu     109123 E=     -394.0500048699 steps=  562 RMS= 0.76702E-03 Markov E=    -398.5800164     t=   436746.9
Qu     109124 E=     -388.7772712447 steps=  963 RMS= 0.53129E-03 Markov E=    -398.5800164     t=   436751.3
Qu     109125 E=     -385.1765215997 steps=  679 RMS= 0.90477E-03 Markov E=    -398.5800164     t=   436759.7
Qu     109126 E=     -398.5800040527 steps=  452 RMS= 0.89520E-03 Markov E=    -398.5800164     t=   436761.1
Qu     109127 E=     -383.4478473867 steps=  555 RMS= 0.84833E-03 Markov E=    -398.5800041     t=   436763.0
Qu     109128 E=     -398.7573027370 steps=  888 RMS= 0.95554E-03 Markov E=    -398.5800041     t=   436766.6
Qu     109129 E=     -384.0878678790 steps=  815 RMS= 0.97389E-03 Markov E=    -398.7573027     t=   436769.4
Qu     109130 E=     -396.1085751532 steps=  431 RMS= 0.99020E-03 Markov E=    -398.7573027     t=   436770.6
Qu     109131 E=     -399.9111962262 steps=  481 RMS= 0.92934E-03 Markov E=    -398.7573027     t=   436771.9
Qu     109132 E=     -392.4106847836 steps=  689 RMS= 0.88406E-03 Markov E=    -399.9111962     t=   436774.3
Qu     109133 E=     -400.8488696149 steps=  384 RMS= 0.78895E-03 Markov E=    -399.9111962     t=   436784.1
Qu     109134 E=     -399.1598046831 steps=  441 RMS= 0.97614E-03 Markov E=    -400.8488696     t=   436786.6
Qu     109135 E=     -387.3304868176 steps=  790 RMS= 0.66753E-03 Markov E=    -400.8488696     t=   436790.0
Qu     109136 E=     -401.1191882022 steps=  699 RMS= 0.81818E-03 Markov E=    -400.8488696     t=   436792.7
Qu     109137 E=     -398.8669939357 steps=  783 RMS= 0.73818E-03 Markov E=    -401.1191882     t=   436795.9
Qu     109138 E=     -386.6605072654 steps=  619 RMS= 0.69399E-03 Markov E=    -401.1191882     t=   436798.1
WARNING - Quench  109139  did not converge
Qu     109139 E=  2505595.9946085210 steps=10000 RMS=  4.7309     Markov E=    -401.1191882     t=   436852.4
Qu     109140 E=     -401.1184995918 steps=  372 RMS= 0.75531E-03 Markov E=    -401.1191882     t=   436853.4
Qu     109141 E=     -401.1235091859 steps=  556 RMS= 0.93684E-03 Markov E=    -401.1184996     t=   436855.3
Qu     109142 E=     -385.4564327466 steps=  793 RMS= 0.85751E-03 Markov E=    -401.1235092     t=   436858.5
Qu     109143 E=     -393.8686381439 steps=  594 RMS= 0.95214E-03 Markov E=    -401.1235092     t=   436864.7
WARNING - Quench  109144  did not converge
Qu     109144 E= 20198271.6197376800 steps=10000 RMS=  19.333     Markov E=    -401.1235092     t=   436919.5
Qu     109145 E=     -379.7343738248 steps=  511 RMS= 0.97960E-03 Markov E=    -401.1235092     t=   436923.6
Qu     109146 E=     -400.7608837280 steps=  795 RMS= 0.87052E-03 Markov E=    -401.1235092     t=   436927.9
Qu     109147 E=     -396.7092603508 steps=  864 RMS= 0.84487E-03 Markov E=    -400.7608837     t=   436931.6
Qu     109148 E=     -387.9649533843 steps=  814 RMS= 0.73886E-03 Markov E=    -400.7608837     t=   436934.8
Qu     109149 E=     -395.6537853772 steps=  405 RMS= 0.97927E-03 Markov E=    -400.7608837     t=   436936.0
Qu     109150 E=     -398.8670197187 steps=  548 RMS= 0.88744E-03 Markov E=    -400.7608837     t=   436937.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     109151 E=     -400.7609120852 steps=  566 RMS= 0.90922E-03 Markov E=    -400.7608837     t=   436940.0
Qu     109152 E=     -394.9060590618 steps=  601 RMS= 0.94156E-03 Markov E=    -400.7609121     t=   436944.6
Qu     109153 E=     -404.8700866902 steps=  863 RMS= 0.87116E-03 Markov E=    -400.7609121     t=   436949.2
Qu     109154 E=     -404.8349554438 steps=  369 RMS= 0.95837E-03 Markov E=    -404.8700867     t=   436950.3
Qu     109155 E=     -374.2549071499 steps= 1112 RMS= 0.62655E-03 Markov E=    -404.8349554     t=   436955.3
Qu     109156 E=     -380.5536451439 steps=  994 RMS= 0.99700E-03 Markov E=    -404.8349554     t=   436959.6
Qu     109157 E=     -400.8241993934 steps=  653 RMS= 0.99150E-03 Markov E=    -404.8349554     t=   436962.1
Qu     109158 E=     -394.6731527809 steps=  657 RMS= 0.90078E-03 Markov E=    -404.8349554     t=   436965.1
Qu     109159 E=     -391.1882440070 steps=  643 RMS= 0.81762E-03 Markov E=    -404.8349554     t=   436967.9
Qu     109160 E=     -393.3665172180 steps=  486 RMS= 0.88155E-03 Markov E=    -404.8349554     t=   436969.4
Qu     109161 E=     -389.9245658022 steps=  969 RMS= 0.96386E-03 Markov E=    -404.8349554     t=   436973.6
Qu     109162 E=     -400.6963600532 steps=  780 RMS= 0.96047E-03 Markov E=    -404.8349554     t=   436976.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109163  did not converge
Qu     109163 E=   407380.6435320600 steps= 8788 RMS= 0.57928E-02 Markov E=    -404.8349554     t=   437025.9
Qu     109164 E=     -377.6388610974 steps=  722 RMS= 0.99656E-03 Markov E=    -404.8349554     t=   437028.7
Qu     109165 E=     -392.0539869276 steps=  739 RMS= 0.92166E-03 Markov E=    -404.8349554     t=   437031.7
Qu     109166 E=     -365.4637216727 steps=  986 RMS= 0.83866E-03 Markov E=    -404.8349554     t=   437035.8
Qu     109167 E=     -400.3265370518 steps=  669 RMS= 0.91221E-03 Markov E=    -404.8349554     t=   437038.4
Qu     109168 E=     -400.6963546071 steps=  871 RMS= 0.82868E-03 Markov E=    -404.8349554     t=   437043.2
Qu     109169 E=     -400.3266643066 steps=  519 RMS= 0.95037E-03 Markov E=    -404.8349554     t=   437045.2
Qu     109170 E=     -381.9485136182 steps=  856 RMS= 0.71759E-03 Markov E=    -404.8349554     t=   437048.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109171  did not converge
Qu     109171 E=     -388.1825211787 steps=  986 RMS= 0.72981E-02 Markov E=    -404.8349554     t=   437053.2
WARNING - Quench  109172  did not converge
Qu     109172 E=   403834.5833125404 steps=10000 RMS= 0.48494     Markov E=    -404.8349554     t=   437106.4
Qu     109173 E=     -404.8686946180 steps= 1143 RMS= 0.86207E-03 Markov E=    -404.8349554     t=   437111.6
Qu     109174 E=     -393.3664844109 steps=  630 RMS= 0.74028E-03 Markov E=    -404.8686946     t=   437113.9
Qu     109175 E=     -393.3665127960 steps=  648 RMS= 0.69198E-03 Markov E=    -404.8686946     t=   437116.3
Qu     109176 E=     -381.4811088362 steps= 1157 RMS= 0.90917E-03 Markov E=    -404.8686946     t=   437121.5
Qu     109177 E=     -390.4237726205 steps=  627 RMS= 0.94133E-03 Markov E=    -404.8686946     t=   437123.9
Qu     109178 E=     -389.2221367985 steps=  761 RMS= 0.99013E-03 Markov E=    -404.8686946     t=   437126.8
Qu     109179 E=     -387.7593511794 steps=  789 RMS= 0.88102E-03 Markov E=    -404.8686946     t=   437130.0
Qu     109180 E=     -391.4836323560 steps=  765 RMS= 0.98496E-03 Markov E=    -404.8686946     t=   437133.1
Qu     109181 E=     -374.1328407921 steps=  840 RMS= 0.99619E-03 Markov E=    -404.8686946     t=   437136.5
Qu     109182 E=     -395.6557899347 steps=  768 RMS= 0.87712E-03 Markov E=    -404.8686946     t=   437139.6
Qu     109183 E=     -398.8680246184 steps= 1147 RMS= 0.91304E-03 Markov E=    -404.8686946     t=   437144.7
Qu     109184 E=     -400.8240524906 steps=  414 RMS= 0.99437E-03 Markov E=    -404.8686946     t=   437145.9
Qu     109185 E=     -400.3266653498 steps= 1092 RMS= 0.69367E-03 Markov E=    -404.8686946     t=   437150.7
Qu     109186 E=     -378.3222834380 steps=  677 RMS= 0.98395E-03 Markov E=    -404.8686946     t=   437153.2
Qu     109187 E=     -404.8349844419 steps=  360 RMS= 0.94169E-03 Markov E=    -404.8686946     t=   437154.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109188  did not converge
Qu     109188 E=   428750.9139950786 steps= 5800 RMS= 0.19364E-02 Markov E=    -404.8349844     t=   437185.0
Qu     109189 E=     -391.2028811067 steps=  825 RMS= 0.65360E-03 Markov E=    -404.8349844     t=   437188.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109190  did not converge
Qu     109190 E=   418145.8187273907 steps= 7713 RMS= 0.34011E-02 Markov E=    -404.8349844     t=   437230.4
Qu     109191 E=     -400.6963048985 steps= 1156 RMS= 0.96236E-03 Markov E=    -404.8349844     t=   437235.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109192  did not converge
Qu     109192 E=     -381.0113822894 steps=  997 RMS= 0.37609E-01 Markov E=    -404.8349844     t=   437239.8
Qu     109193 E=     -389.1836967155 steps=  583 RMS= 0.92455E-03 Markov E=    -404.8349844     t=   437241.9
Qu     109194 E=     -400.3266485359 steps=  518 RMS= 0.97974E-03 Markov E=    -404.8349844     t=   437243.6
Qu     109195 E=     -400.6963778214 steps=  555 RMS= 0.84632E-03 Markov E=    -404.8349844     t=   437245.6
Qu     109196 E=     -400.6963564686 steps=  784 RMS= 0.58604E-03 Markov E=    -404.8349844     t=   437248.7
Qu     109197 E=     -400.6963868251 steps=  440 RMS= 0.69092E-03 Markov E=    -404.8349844     t=   437250.0
Qu     109198 E=     -391.6968618425 steps=  567 RMS= 0.84066E-03 Markov E=    -404.8349844     t=   437252.0
Qu     109199 E=     -391.1883346930 steps=  598 RMS= 0.83366E-03 Markov E=    -404.8349844     t=   437254.2
Qu     109200 E=     -400.3266768062 steps=  977 RMS= 0.89684E-03 Markov E=    -404.8349844     t=   437258.3
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     109201 E=     -388.9184991253 steps=  734 RMS= 0.97788E-03 Markov E=    -404.8349844     t=   437261.3
Qu     109202 E=     -398.8679513660 steps=  867 RMS= 0.90745E-03 Markov E=    -404.8349844     t=   437264.9
Qu     109203 E=     -400.6963791906 steps=  602 RMS= 0.95313E-03 Markov E=    -404.8349844     t=   437267.1
Qu     109204 E=     -398.8680005711 steps=  735 RMS= 0.93561E-03 Markov E=    -404.8349844     t=   437270.0
WARNING - Quench  109205  did not converge
Qu     109205 E=   601040.7422943169 steps=10000 RMS= 0.56416E-02 Markov E=    -404.8349844     t=   437324.8
WARNING - Quench  109206  did not converge
Qu     109206 E=  1033035.0415164970 steps=10000 RMS=  1.6635     Markov E=    -404.8349844     t=   437379.1
Qu     109207 E=     -400.6963695831 steps=  695 RMS= 0.83023E-03 Markov E=    -404.8349844     t=   437381.8
Qu     109208 E=     -400.6963731981 steps=  438 RMS= 0.73286E-03 Markov E=    -404.8349844     t=   437383.2
WARNING - Quench  109209  did not converge
Qu     109209 E=   418154.3271570499 steps=10000 RMS= 0.46504E-01 Markov E=    -404.8349844     t=   437437.0
Qu     109210 E=     -379.8480337093 steps= 1386 RMS= 0.85637E-03 Markov E=    -404.8349844     t=   437443.5
Qu     109211 E=     -404.8686705221 steps=  627 RMS= 0.89705E-03 Markov E=    -404.8349844     t=   437445.8
Qu     109212 E=     -400.5180214151 steps=  486 RMS= 0.81500E-03 Markov E=    -404.8686705     t=   437447.4
Qu     109213 E=     -400.3266453018 steps=  830 RMS= 0.98134E-03 Markov E=    -404.8686705     t=   437451.0
Qu     109214 E=     -382.5286647027 steps=  869 RMS= 0.94640E-03 Markov E=    -404.8686705     t=   437454.5
Qu     109215 E=     -400.6963933648 steps=  771 RMS= 0.86075E-03 Markov E=    -404.8686705     t=   437457.7
Qu     109216 E=     -387.5504143440 steps=  494 RMS= 0.97461E-03 Markov E=    -404.8686705     t=   437459.3
Qu     109217 E=     -404.8349870326 steps=  338 RMS= 0.89553E-03 Markov E=    -404.8686705     t=   437460.2
Qu     109218 E=     -368.2872920816 steps= 1066 RMS= 0.78587E-03 Markov E=    -404.8349870     t=   437464.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109219  did not converge
Qu     109219 E=     -400.3252569352 steps=  993 RMS= 0.75973E-02 Markov E=    -404.8349870     t=   437469.0
Qu     109220 E=     -386.7378035662 steps=  671 RMS= 0.86460E-03 Markov E=    -404.8349870     t=   437471.5
Qu     109221 E=     -400.3266628908 steps=  786 RMS= 0.96738E-03 Markov E=    -404.8349870     t=   437474.7
Qu     109222 E=     -404.8686570174 steps=  402 RMS= 0.83892E-03 Markov E=    -404.8349870     t=   437475.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109223  did not converge
Qu     109223 E=     -385.8309185725 steps=  995 RMS= 0.11722E-01 Markov E=    -404.8686570     t=   437480.2
Qu     109224 E=     -400.3139586831 steps=  377 RMS= 0.81744E-03 Markov E=    -404.8686570     t=   437481.3
Qu     109225 E=     -375.9067464484 steps=  711 RMS= 0.84623E-03 Markov E=    -404.8686570     t=   437483.9
Qu     109226 E=     -379.9642711160 steps= 1247 RMS= 0.98186E-03 Markov E=    -404.8686570     t=   437489.4
Qu     109227 E=     -400.6963761560 steps=  598 RMS= 0.96735E-03 Markov E=    -404.8686570     t=   437491.6
Qu     109228 E=     -399.8965098830 steps=  512 RMS= 0.68166E-03 Markov E=    -404.8686570     t=   437493.4
Qu     109229 E=     -404.8349646830 steps=  403 RMS= 0.84712E-03 Markov E=    -404.8686570     t=   437494.6
Qu     109230 E=     -383.3245921454 steps=  864 RMS= 0.96848E-03 Markov E=    -404.8349647     t=   437498.0
Qu     109231 E=     -391.2728701458 steps=  396 RMS= 0.89401E-03 Markov E=    -404.8349647     t=   437499.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109232  did not converge
Qu     109232 E=     -379.3735780228 steps=  989 RMS= 0.33616     Markov E=    -404.8349647     t=   437503.4
Qu     109233 E=     -404.8687134246 steps=  446 RMS= 0.83961E-03 Markov E=    -404.8349647     t=   437504.8
Qu     109234 E=     -400.6962623827 steps=  718 RMS= 0.87133E-03 Markov E=    -404.8687134     t=   437507.7
Qu     109235 E=     -388.5081196803 steps=  980 RMS= 0.61640E-03 Markov E=    -404.8687134     t=   437511.8
Qu     109236 E=     -396.8736660900 steps=  752 RMS= 0.86584E-03 Markov E=    -404.8687134     t=   437514.8
Qu     109237 E=     -384.7027041283 steps=  791 RMS= 0.80059E-03 Markov E=    -404.8687134     t=   437518.0
Qu     109238 E=     -377.5725371399 steps=  936 RMS= 0.95600E-03 Markov E=    -404.8687134     t=   437521.8
Qu     109239 E=     -397.7743409507 steps=  727 RMS= 0.79973E-03 Markov E=    -404.8687134     t=   437524.6
Qu     109240 E=     -404.8349989297 steps=  536 RMS= 0.82917E-03 Markov E=    -404.8687134     t=   437526.5
Qu     109241 E=     -381.7484939479 steps=  685 RMS= 0.85369E-03 Markov E=    -404.8349989     t=   437529.1
Qu     109242 E=     -398.8981937653 steps=  916 RMS= 0.75486E-03 Markov E=    -404.8349989     t=   437533.0
Qu     109243 E=     -377.9511731206 steps=  484 RMS= 0.78868E-03 Markov E=    -404.8349989     t=   437534.5
Qu     109244 E=     -400.6963740501 steps=  367 RMS= 0.92972E-03 Markov E=    -404.8349989     t=   437535.5
Qu     109245 E=     -385.3280224540 steps=  646 RMS= 0.87590E-03 Markov E=    -404.8349989     t=   437537.9
Qu     109246 E=     -400.6963528748 steps=  389 RMS= 0.80077E-03 Markov E=    -404.8349989     t=   437539.1
Qu     109247 E=     -400.6961973877 steps=  638 RMS= 0.85164E-03 Markov E=    -404.8349989     t=   437541.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109248  did not converge
Qu     109248 E=   417134.6912525285 steps= 4720 RMS= 0.43613E-02 Markov E=    -404.8349989     t=   437566.4
Qu     109249 E=     -379.6386716727 steps=  852 RMS= 0.88911E-03 Markov E=    -404.8349989     t=   437570.0
Qu     109250 E=     -400.9991727484 steps=  541 RMS= 0.86735E-03 Markov E=    -404.8349989     t=   437571.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     109251 E=     -392.3069435408 steps=  969 RMS= 0.95626E-03 Markov E=    -400.9991727     t=   437576.1
Qu     109252 E=     -389.5701297523 steps=  632 RMS= 0.74058E-03 Markov E=    -400.9991727     t=   437578.4
Qu     109253 E=     -400.9991614723 steps=  460 RMS= 0.90243E-03 Markov E=    -400.9991727     t=   437579.9
Qu     109254 E=     -385.6700060940 steps=  642 RMS= 0.93975E-03 Markov E=    -400.9991615     t=   437582.2
Qu     109255 E=     -399.5634781365 steps=  489 RMS= 0.89789E-03 Markov E=    -400.9991615     t=   437583.8
Qu     109256 E=     -387.2075219631 steps=  506 RMS= 0.95702E-03 Markov E=    -400.9991615     t=   437585.5
Qu     109257 E=     -400.8242139348 steps=  494 RMS= 0.89792E-03 Markov E=    -400.9991615     t=   437587.2
Qu     109258 E=     3268.9529613476 steps=  799 RMS= 0.92389E-03 Markov E=    -400.8242139     t=   437590.4
Qu     109259 E=     2984.2982469506 steps=  686 RMS= 0.83118E-03 Markov E=    -400.8242139     t=   437593.0
Qu     109260 E=     -400.9991770729 steps=  439 RMS= 0.99127E-03 Markov E=    -400.8242139     t=   437594.4
Qu     109261 E=     -386.8137598326 steps=  880 RMS= 0.83545E-03 Markov E=    -400.9991771     t=   437598.0
Qu     109262 E=     -399.2552117153 steps=  579 RMS= 0.98661E-03 Markov E=    -400.9991771     t=   437600.1
Qu     109263 E=     -394.2348699296 steps=  652 RMS= 0.90782E-03 Markov E=    -400.9991771     t=   437602.5
Qu     109264 E=     -400.8719426144 steps= 1188 RMS= 0.76569E-03 Markov E=    -400.9991771     t=   437608.0
Qu     109265 E=     -400.9993878471 steps=  822 RMS= 0.85276E-03 Markov E=    -400.9991771     t=   437611.3
Qu     109266 E=     -400.9991800162 steps=  453 RMS= 0.81803E-03 Markov E=    -400.9993878     t=   437612.8
Qu     109267 E=     -386.0889318843 steps=  839 RMS= 0.71153E-03 Markov E=    -400.9991800     t=   437616.0
Qu     109268 E=     -390.0617036779 steps=  754 RMS= 0.94639E-03 Markov E=    -400.9991800     t=   437619.0
Qu     109269 E=     -390.2073471977 steps=  719 RMS= 0.92636E-03 Markov E=    -400.9991800     t=   437621.7
Qu     109270 E=     -392.4468441488 steps=  568 RMS= 0.95706E-03 Markov E=    -400.9991800     t=   437623.7
Qu     109271 E=     -399.3056931604 steps=  722 RMS= 0.93545E-03 Markov E=    -400.9991800     t=   437626.6
Qu     109272 E=     -393.7271002642 steps=  638 RMS= 0.92038E-03 Markov E=    -400.9991800     t=   437629.1
Qu     109273 E=     -402.2777940444 steps=  403 RMS= 0.96565E-03 Markov E=    -400.9991800     t=   437630.2
Qu     109274 E=     -398.9052857350 steps=  623 RMS= 0.98021E-03 Markov E=    -402.2777940     t=   437632.5
Qu     109275 E=     -402.2778123021 steps=  651 RMS= 0.96970E-03 Markov E=    -402.2777940     t=   437635.0
Qu     109276 E=     -396.8151230915 steps=  451 RMS= 0.84425E-03 Markov E=    -402.2778123     t=   437636.4
Qu     109277 E=     -397.8436018797 steps=  454 RMS= 0.99664E-03 Markov E=    -402.2778123     t=   437637.9
Qu     109278 E=     -391.9507471879 steps=  821 RMS= 0.87635E-03 Markov E=    -402.2778123     t=   437641.2
Qu     109279 E=     -381.5868897462 steps=  736 RMS= 0.79210E-03 Markov E=    -402.2778123     t=   437644.1
Qu     109280 E=     -402.2673312102 steps=  557 RMS= 0.98839E-03 Markov E=    -402.2778123     t=   437646.1
Qu     109281 E=     -378.5036400522 steps=  659 RMS= 0.87245E-03 Markov E=    -402.2673312     t=   437648.7
Qu     109282 E=     -386.6144726069 steps=  928 RMS= 0.94804E-03 Markov E=    -402.2673312     t=   437652.6
Qu     109283 E=     -398.6781228751 steps=  904 RMS= 0.70819E-03 Markov E=    -402.2673312     t=   437656.5
Qu     109284 E=     -389.9483909774 steps=  901 RMS= 0.86596E-03 Markov E=    -402.2673312     t=   437660.1
Qu     109285 E=     -379.2152565326 steps=  607 RMS= 0.88576E-03 Markov E=    -402.2673312     t=   437662.3
Qu     109286 E=     -399.2552224444 steps=  813 RMS= 0.76401E-03 Markov E=    -402.2673312     t=   437665.7
WARNING - Quench  109287  did not converge
Qu     109287 E=  1033027.9071549510 steps=10000 RMS= 0.46287E-01 Markov E=    -402.2673312     t=   437719.2
Qu     109288 E=     -399.4415733791 steps=  630 RMS= 0.87481E-03 Markov E=    -402.2673312     t=   437721.6
Qu     109289 E=     -402.2673078537 steps=  579 RMS= 0.91639E-03 Markov E=    -402.2673312     t=   437723.7
Qu     109290 E=     -395.4178105522 steps=  491 RMS= 0.85485E-03 Markov E=    -402.2673079     t=   437725.3
Qu     109291 E=     -402.2777289823 steps=  355 RMS= 0.98289E-03 Markov E=    -402.2673079     t=   437726.3
Qu     109292 E=     -402.2777926409 steps=  504 RMS= 0.91766E-03 Markov E=    -402.2777290     t=   437728.0
Qu     109293 E=     -395.8957932844 steps=  646 RMS= 0.97049E-03 Markov E=    -402.2777926     t=   437730.4
Qu     109294 E=     -397.9465438207 steps=  990 RMS= 0.95995E-03 Markov E=    -402.2777926     t=   437734.7
Qu     109295 E=     -392.4469316104 steps=  628 RMS= 0.86103E-03 Markov E=    -402.2777926     t=   437737.0
Qu     109296 E=     -395.0738441138 steps=  769 RMS= 0.85224E-03 Markov E=    -402.2777926     t=   437740.1
Qu     109297 E=     -387.8166134123 steps=  723 RMS= 0.82531E-03 Markov E=    -402.2777926     t=   437743.0
Qu     109298 E=     -380.1554257784 steps=  626 RMS= 0.74369E-03 Markov E=    -402.2777926     t=   437745.3
Qu     109299 E=     -401.9517335516 steps=  377 RMS= 0.89800E-03 Markov E=    -402.2777926     t=   437746.4
Qu     109300 E=     -400.9991740856 steps=  493 RMS= 0.87049E-03 Markov E=    -401.9517336     t=   437748.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     109301 E=     -396.5218839923 steps=  700 RMS= 0.92913E-03 Markov E=    -400.9991741     t=   437750.8
Qu     109302 E=     -400.9991439069 steps=  459 RMS= 0.73490E-03 Markov E=    -400.9991741     t=   437752.3
Qu     109303 E=     2986.1753766948 steps=  654 RMS= 0.94834E-03 Markov E=    -400.9991439     t=   437754.7
Qu     109304 E=     -400.9991744769 steps=  389 RMS= 0.79709E-03 Markov E=    -400.9991439     t=   437755.9
Qu     109305 E=     -396.7451393496 steps=  570 RMS= 0.95460E-03 Markov E=    -400.9991745     t=   437757.9
Qu     109306 E=     -394.9491465853 steps=  691 RMS= 0.96754E-03 Markov E=    -400.9991745     t=   437760.6
Qu     109307 E=     -394.8205558765 steps=  407 RMS= 0.82538E-03 Markov E=    -400.9991745     t=   437761.8
Qu     109308 E=     -399.0959328604 steps=  691 RMS= 0.87373E-03 Markov E=    -400.9991745     t=   437764.5
Qu     109309 E=     -365.9672337411 steps=  902 RMS= 0.74302E-03 Markov E=    -400.9991745     t=   437768.2
Qu     109310 E=     -380.1804202414 steps=  819 RMS= 0.94752E-03 Markov E=    -400.9991745     t=   437771.6
Qu     109311 E=   417138.2021219024 steps= 4431 RMS= 0.95535E-03 Markov E=    -400.9991745     t=   437794.8
Qu     109312 E=     -399.7912663003 steps=  923 RMS= 0.98921E-03 Markov E=    -400.9991745     t=   437798.7
Qu     109313 E=     -381.9503209773 steps=  688 RMS= 0.88151E-03 Markov E=    -399.7912663     t=   437801.3
Qu     109314 E=     -377.8277623957 steps=  902 RMS= 0.72696E-03 Markov E=    -399.7912663     t=   437804.8
Qu     109315 E=     -376.4877141662 steps=  584 RMS= 0.86970E-03 Markov E=    -399.7912663     t=   437806.9
Qu     109316 E=     -399.7910641599 steps=  333 RMS= 0.95287E-03 Markov E=    -399.7912663     t=   437807.9
Qu     109317 E=     -397.0797717019 steps=  479 RMS= 0.92761E-03 Markov E=    -399.7910642     t=   437809.4
Qu     109318 E=     -398.2670739215 steps=  503 RMS= 0.75092E-03 Markov E=    -399.7910642     t=   437811.1
Qu     109319 E=     -399.7205013872 steps=  421 RMS= 0.96409E-03 Markov E=    -399.7910642     t=   437812.4
Qu     109320 E=     -391.3038329414 steps=  618 RMS= 0.77282E-03 Markov E=    -399.7205014     t=   437814.6
Qu     109321 E=     -377.1201171967 steps=  535 RMS= 0.93916E-03 Markov E=    -399.7205014     t=   437816.4
Qu     109322 E=     -387.1860242349 steps=  749 RMS= 0.82977E-03 Markov E=    -399.7205014     t=   437819.4
Qu     109323 E=     -391.3341613671 steps=  682 RMS= 0.94067E-03 Markov E=    -399.7205014     t=   437822.0
Qu     109324 E=     -396.2406826547 steps=  669 RMS= 0.48500E-03 Markov E=    -399.7205014     t=   437824.6
Qu     109325 E=     -399.7204931095 steps=  346 RMS= 0.90947E-03 Markov E=    -399.7205014     t=   437825.5
Qu     109326 E=     -398.7144963361 steps=  707 RMS= 0.79680E-03 Markov E=    -399.7204931     t=   437828.3
Qu     109327 E=     -397.1859053360 steps=  678 RMS= 0.74835E-03 Markov E=    -399.7204931     t=   437830.9
Qu     109328 E=     -403.7019165799 steps=  445 RMS= 0.96523E-03 Markov E=    -399.7204931     t=   437832.3
Qu     109329 E=     -386.9051181516 steps=  863 RMS= 0.49084E-03 Markov E=    -403.7019166     t=   437835.8
Qu     109330 E=     -388.1490153995 steps=  942 RMS= 0.69650E-03 Markov E=    -403.7019166     t=   437839.8
Qu     109331 E=     -378.4102439975 steps=  689 RMS= 0.76570E-03 Markov E=    -403.7019166     t=   437842.3
Qu     109332 E=     -388.7028624924 steps=  592 RMS= 0.73282E-03 Markov E=    -403.7019166     t=   437844.4
Qu     109333 E=     -386.3168462912 steps=  600 RMS= 0.87464E-03 Markov E=    -403.7019166     t=   437846.5
Qu     109334 E=     -404.8349798705 steps=  353 RMS= 0.97495E-03 Markov E=    -403.7019166     t=   437847.5
Qu     109335 E=     -395.9998845099 steps=  564 RMS= 0.87950E-03 Markov E=    -404.8349799     t=   437849.5
Qu     109336 E=     -395.7903826321 steps=  613 RMS= 0.77849E-03 Markov E=    -404.8349799     t=   437851.8
Qu     109337 E=     -400.3266649715 steps=  484 RMS= 0.90224E-03 Markov E=    -404.8349799     t=   437853.5
Qu     109338 E=     -398.3012181713 steps=  763 RMS= 0.61653E-03 Markov E=    -404.8349799     t=   437856.6
Qu     109339 E=     -390.8328223403 steps=  611 RMS= 0.90673E-03 Markov E=    -404.8349799     t=   437858.8
Qu     109340 E=     -399.2144198351 steps=  446 RMS= 0.97213E-03 Markov E=    -404.8349799     t=   437860.2
Qu     109341 E=     -380.9500689394 steps=  723 RMS= 0.97461E-03 Markov E=    -404.8349799     t=   437863.1
Qu     109342 E=     -404.8687153342 steps=  425 RMS= 0.82245E-03 Markov E=    -404.8349799     t=   437864.4
Qu     109343 E=     -391.7966021485 steps=  576 RMS= 0.82621E-03 Markov E=    -404.8687153     t=   437866.5
Qu     109344 E=     -390.3567262066 steps=  604 RMS= 0.80500E-03 Markov E=    -404.8687153     t=   437868.7
Qu     109345 E=     -404.8687044037 steps=  470 RMS= 0.98767E-03 Markov E=    -404.8687153     t=   437870.2
Qu     109346 E=     -391.6051406873 steps=  859 RMS= 0.60071E-03 Markov E=    -404.8687044     t=   437873.9
Qu     109347 E=     -396.8778533855 steps=  857 RMS= 0.92218E-03 Markov E=    -404.8687044     t=   437877.4
Qu     109348 E=     -400.3266743881 steps=  646 RMS= 0.82661E-03 Markov E=    -404.8687044     t=   437879.8
Qu     109349 E=     -400.3266438910 steps=  556 RMS= 0.91783E-03 Markov E=    -404.8687044     t=   437881.7
Qu     109350 E=     -363.8879489555 steps=  657 RMS= 0.97444E-03 Markov E=    -404.8687044     t=   437884.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     109351 E=     -400.3266479996 steps=  485 RMS= 0.95754E-03 Markov E=    -404.8687044     t=   437885.8
Qu     109352 E=     -380.5896644389 steps=  889 RMS= 0.87157E-03 Markov E=    -404.8687044     t=   437889.5
Qu     109353 E=     -400.3314066114 steps=  948 RMS= 0.85532E-03 Markov E=    -404.8687044     t=   437893.5
Qu     109354 E=     -375.5931823508 steps=  927 RMS= 0.79216E-03 Markov E=    -404.8687044     t=   437897.5
Qu     109355 E=     -398.6845783132 steps=  921 RMS= 0.95972E-03 Markov E=    -404.8687044     t=   437901.5
Qu     109356 E=     -400.3266596018 steps=  485 RMS= 0.87306E-03 Markov E=    -404.8687044     t=   437903.1
Qu     109357 E=     -393.3665219498 steps=  401 RMS= 0.72275E-03 Markov E=    -404.8687044     t=   437904.3
Qu     109358 E=     -400.6963148142 steps=  335 RMS= 0.78406E-03 Markov E=    -404.8687044     t=   437905.2
Qu     109359 E=     -391.1897655027 steps=  557 RMS= 0.90193E-03 Markov E=    -404.8687044     t=   437907.1
Qu     109360 E=     -389.2237444385 steps=  704 RMS= 0.85185E-03 Markov E=    -404.8687044     t=   437909.8
Qu     109361 E=     -400.3266643360 steps=  606 RMS= 0.83039E-03 Markov E=    -404.8687044     t=   437912.0
Qu     109362 E=     3274.0847575579 steps=  611 RMS= 0.96795E-03 Markov E=    -404.8687044     t=   437914.2
Qu     109363 E=     -404.8349916727 steps=  349 RMS= 0.86018E-03 Markov E=    -404.8687044     t=   437915.1
Qu     109364 E=     -400.3266778480 steps=  747 RMS= 0.94448E-03 Markov E=    -404.8349917     t=   437918.1
Qu     109365 E=     -400.3266857034 steps=  631 RMS= 0.86684E-03 Markov E=    -404.8349917     t=   437920.4
Qu     109366 E=     -404.8686810074 steps=  439 RMS= 0.96904E-03 Markov E=    -404.8349917     t=   437921.8
Qu     109367 E=     -404.8686738416 steps=  306 RMS= 0.89183E-03 Markov E=    -404.8686810     t=   437922.5
Qu     109368 E=     -399.2727504352 steps=  801 RMS= 0.91757E-03 Markov E=    -404.8686738     t=   437925.7
Qu     109369 E=     -382.5178659485 steps=  877 RMS= 0.75071E-03 Markov E=    -404.8686738     t=   437929.3
WARNING - Quench  109370  did not converge
Qu     109370 E=   403340.6146387376 steps=10000 RMS= 0.11169     Markov E=    -404.8686738     t=   437982.9
Qu     109371 E=     -390.5501617803 steps=  538 RMS= 0.98832E-03 Markov E=    -404.8686738     t=   437984.7
Qu     109372 E=     -400.6963784780 steps=  572 RMS= 0.95820E-03 Markov E=    -404.8686738     t=   437986.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109373  did not converge
Qu     109373 E=     -387.5976452986 steps=  981 RMS= 0.36643E-01 Markov E=    -404.8686738     t=   437991.2
Qu     109374 E=     -400.6963745009 steps=  646 RMS= 0.78166E-03 Markov E=    -404.8686738     t=   437993.6
Qu     109375 E=     -399.8965123279 steps=  505 RMS= 0.90755E-03 Markov E=    -404.8686738     t=   437995.3
Qu     109376 E=     -400.6963721855 steps=  466 RMS= 0.97239E-03 Markov E=    -404.8686738     t=   437996.8
Qu     109377 E=     -404.8349046018 steps=  317 RMS= 0.95353E-03 Markov E=    -404.8686738     t=   437997.6
Qu     109378 E=     -400.3266837669 steps=  501 RMS= 0.75264E-03 Markov E=    -404.8349046     t=   437999.2
Qu     109379 E=     -404.8349818376 steps=  432 RMS= 0.91262E-03 Markov E=    -404.8349046     t=   438000.5
Qu     109380 E=     -389.1351298702 steps=  666 RMS= 0.89755E-03 Markov E=    -404.8349818     t=   438003.1
Qu     109381 E=     2095.0587692287 steps=  644 RMS= 0.91435E-03 Markov E=    -404.8349818     t=   438005.4
Qu     109382 E=     -400.6963071583 steps=  339 RMS= 0.97887E-03 Markov E=    -404.8349818     t=   438006.3
Qu     109383 E=     -404.8349847016 steps=  386 RMS= 0.89847E-03 Markov E=    -404.8349818     t=   438007.5
Qu     109384 E=     -404.8687158808 steps=  426 RMS= 0.82761E-03 Markov E=    -404.8349847     t=   438008.7
Qu     109385 E=     -400.3266486669 steps=  459 RMS= 0.96466E-03 Markov E=    -404.8687159     t=   438010.2
Qu     109386 E=     -391.9403102175 steps=  650 RMS= 0.68404E-03 Markov E=    -404.8687159     t=   438012.7
Qu     109387 E=     -404.8349851400 steps=  706 RMS= 0.79234E-03 Markov E=    -404.8687159     t=   438015.4
Qu     109388 E=     -384.9550121944 steps=  638 RMS= 0.99605E-03 Markov E=    -404.8349851     t=   438017.7
Qu     109389 E=     -391.9607956964 steps=  645 RMS= 0.80160E-03 Markov E=    -404.8349851     t=   438020.2
Qu     109390 E=     -400.6963917531 steps=  508 RMS= 0.66943E-03 Markov E=    -404.8349851     t=   438021.9
Qu     109391 E=     -400.3266422262 steps=  520 RMS= 0.75494E-03 Markov E=    -404.8349851     t=   438023.6
Qu     109392 E=     -399.5721163159 steps=  562 RMS= 0.93563E-03 Markov E=    -404.8349851     t=   438025.6
Qu     109393 E=     -400.3266514648 steps=  429 RMS= 0.87961E-03 Markov E=    -404.8349851     t=   438026.9
Qu     109394 E=     -400.8242182144 steps=  478 RMS= 0.89897E-03 Markov E=    -404.8349851     t=   438028.5
Qu     109395 E=     -400.6963608072 steps=  666 RMS= 0.91367E-03 Markov E=    -404.8349851     t=   438031.0
Qu     109396 E=     -404.8686940926 steps=  442 RMS= 0.76173E-03 Markov E=    -404.8349851     t=   438032.4
Qu     109397 E=     -404.8349690434 steps=  395 RMS= 0.89027E-03 Markov E=    -404.8686941     t=   438033.6
WARNING - Quench  109398  did not converge
Qu     109398 E=  1260665.7598603520 steps=10000 RMS= 0.95908E-01 Markov E=    -404.8349690     t=   438087.6
Qu     109399 E=     -400.4646554398 steps=  776 RMS= 0.76349E-03 Markov E=    -404.8349690     t=   438090.7
Qu     109400 E=     -388.4305937163 steps=  712 RMS= 0.66840E-03 Markov E=    -404.8349690     t=   438093.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     109401 E=     -400.3279614285 steps=  491 RMS= 0.76590E-03 Markov E=    -404.8349690     t=   438095.2
Qu     109402 E=     -398.8680222857 steps=  854 RMS= 0.92242E-03 Markov E=    -404.8349690     t=   438098.7
Qu     109403 E=     -400.6963536900 steps=  334 RMS= 0.89624E-03 Markov E=    -404.8349690     t=   438099.6
Qu     109404 E=     -384.1314732560 steps=  732 RMS= 0.91076E-03 Markov E=    -404.8349690     t=   438102.5
Qu     109405 E=     -379.7608344419 steps=  748 RMS= 0.71827E-03 Markov E=    -404.8349690     t=   438105.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109406  did not converge
Qu     109406 E=     -385.4685792986 steps=  987 RMS= 0.22678     Markov E=    -404.8349690     t=   438109.7
Qu     109407 E=     -400.6963701502 steps=  809 RMS= 0.85763E-03 Markov E=    -404.8349690     t=   438113.1
Qu     109408 E=   148470.2518922786 steps= 4725 RMS= 0.83597E-03 Markov E=    -404.8349690     t=   438138.2
Qu     109409 E=     -379.6755969893 steps=  635 RMS= 0.89540E-03 Markov E=    -404.8349690     t=   438140.6
Qu     109410 E=     -404.8687238309 steps=  605 RMS= 0.86317E-03 Markov E=    -404.8349690     t=   438142.8
Qu     109411 E=     -404.8349847856 steps=  343 RMS= 0.70277E-03 Markov E=    -404.8687238     t=   438143.8
Qu     109412 E=     -400.6963831401 steps=  406 RMS= 0.57116E-03 Markov E=    -404.8349848     t=   438145.0
Qu     109413 E=     -389.4602277795 steps=  652 RMS= 0.99595E-03 Markov E=    -404.8349848     t=   438147.4
Qu     109414 E=     -393.3665150891 steps=  610 RMS= 0.99183E-03 Markov E=    -404.8349848     t=   438149.6
Qu     109415 E=     -377.0647526282 steps=  613 RMS= 0.96298E-03 Markov E=    -404.8349848     t=   438151.9
Qu     109416 E=     -377.6354941070 steps=  739 RMS= 0.76443E-03 Markov E=    -404.8349848     t=   438154.8
Qu     109417 E=     -394.7657827005 steps=  742 RMS= 0.65585E-03 Markov E=    -404.8349848     t=   438157.8
Qu     109418 E=     -400.6963593786 steps=  331 RMS= 0.92255E-03 Markov E=    -404.8349848     t=   438158.6
Qu     109419 E=     -394.6480742626 steps=  712 RMS= 0.97929E-03 Markov E=    -404.8349848     t=   438161.4
Qu     109420 E=     -404.8352364370 steps=  398 RMS= 0.90916E-03 Markov E=    -404.8349848     t=   438162.6
Qu     109421 E=     -380.1115807425 steps=  868 RMS= 0.94995E-03 Markov E=    -404.8352364     t=   438166.2
Qu     109422 E=     -400.6963485550 steps=  371 RMS= 0.85112E-03 Markov E=    -404.8352364     t=   438167.2
Qu     109423 E=     -389.0001114535 steps=  773 RMS= 0.83700E-03 Markov E=    -404.8352364     t=   438170.3
Qu     109424 E=     -399.5682186302 steps=  788 RMS= 0.98266E-03 Markov E=    -404.8352364     t=   438173.5
Qu     109425 E=     2971.9909325050 steps=  851 RMS= 0.53295E-03 Markov E=    -404.8352364     t=   438176.9
Qu     109426 E=     -376.9080004395 steps=  935 RMS= 0.76503E-03 Markov E=    -404.8352364     t=   438181.0
Qu     109427 E=     -391.1881390478 steps=  796 RMS= 0.60403E-03 Markov E=    -404.8352364     t=   438184.2
Qu     109428 E=     -400.3266664998 steps=  639 RMS= 0.90169E-03 Markov E=    -404.8352364     t=   438186.6
Qu     109429 E=     -401.2345501671 steps=  464 RMS= 0.83783E-03 Markov E=    -404.8352364     t=   438188.1
Qu     109430 E=     -379.4465609684 steps=  742 RMS= 0.93087E-03 Markov E=    -404.8352364     t=   438191.1
Qu     109431 E=     -404.8687113123 steps=  618 RMS= 0.79251E-03 Markov E=    -404.8352364     t=   438193.4
Qu     109432 E=     -387.4743111878 steps=  779 RMS= 0.86014E-03 Markov E=    -404.8687113     t=   438196.5
Qu     109433 E=     -384.4465928188 steps=  855 RMS= 0.98692E-03 Markov E=    -404.8687113     t=   438200.0
Qu     109434 E=     -404.8686104790 steps=  384 RMS= 0.93380E-03 Markov E=    -404.8687113     t=   438201.1
Qu     109435 E=     -391.9402337259 steps=  785 RMS= 0.84313E-03 Markov E=    -404.8686105     t=   438204.3
Qu     109436 E=     -404.8686437798 steps=  381 RMS= 0.89020E-03 Markov E=    -404.8686105     t=   438205.4
Qu     109437 E=     -404.8349490789 steps=  339 RMS= 0.82377E-03 Markov E=    -404.8686438     t=   438206.4
Qu     109438 E=     2990.8439810878 steps=  660 RMS= 0.82359E-03 Markov E=    -404.8349491     t=   438208.8
Qu     109439 E=     -399.3878009444 steps=  412 RMS= 0.92960E-03 Markov E=    -404.8349491     t=   438210.0
Qu     109440 E=     -404.8349736098 steps=  337 RMS= 0.96346E-03 Markov E=    -404.8349491     t=   438210.9
Qu     109441 E=     -400.6963393575 steps=  489 RMS= 0.82726E-03 Markov E=    -404.8349736     t=   438212.5
Qu     109442 E=     -391.7287965411 steps=  513 RMS= 0.96769E-03 Markov E=    -404.8349736     t=   438214.3
Qu     109443 E=     -397.5574626541 steps=  638 RMS= 0.89209E-03 Markov E=    -404.8349736     t=   438216.7
Qu     109444 E=     -400.8241734870 steps=  497 RMS= 0.99646E-03 Markov E=    -404.8349736     t=   438218.3
Qu     109445 E=     -400.3266229168 steps=  698 RMS= 0.84781E-03 Markov E=    -404.8349736     t=   438221.0
Qu     109446 E=     -385.7405974018 steps=  947 RMS= 0.72226E-03 Markov E=    -400.3266229     t=   438225.0
Qu     109447 E=     -389.4359833010 steps=  494 RMS= 0.81751E-03 Markov E=    -400.3266229     t=   438226.7
Qu     109448 E=     -387.0566936473 steps=  825 RMS= 0.67999E-03 Markov E=    -400.3266229     t=   438229.9
Qu     109449 E=     -400.3266837490 steps=  433 RMS= 0.79814E-03 Markov E=    -400.3266229     t=   438231.2
Qu     109450 E=     -404.8349600439 steps=  370 RMS= 0.82554E-03 Markov E=    -400.3266837     t=   438232.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     109451 E=     -397.3062498129 steps=  422 RMS= 0.72440E-03 Markov E=    -404.8349600     t=   438233.5
Qu     109452 E=     3279.3515809472 steps=  586 RMS= 0.76587E-03 Markov E=    -404.8349600     t=   438235.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109453  did not converge
Qu     109453 E=   418145.3011656984 steps= 9592 RMS= 0.56169E-02 Markov E=    -404.8349600     t=   438288.0
Qu     109454 E=     -400.6963812111 steps=  488 RMS= 0.99817E-03 Markov E=    -404.8349600     t=   438289.6
Qu     109455 E=     -393.3664517039 steps=  398 RMS= 0.82667E-03 Markov E=    -400.6963812     t=   438290.8
Qu     109456 E=     -404.8687012625 steps=  369 RMS= 0.97186E-03 Markov E=    -400.6963812     t=   438291.8
Qu     109457 E=     -393.3665167065 steps=  634 RMS= 0.96813E-03 Markov E=    -404.8687013     t=   438294.2
Qu     109458 E=     -381.4834948454 steps=  834 RMS= 0.77212E-03 Markov E=    -404.8687013     t=   438297.7
Qu     109459 E=     -404.8687123616 steps=  338 RMS= 0.89087E-03 Markov E=    -404.8687013     t=   438298.6
Qu     109460 E=     -391.7966288423 steps=  731 RMS= 0.90874E-03 Markov E=    -404.8687124     t=   438301.5
Qu     109461 E=     -404.8687035335 steps=  332 RMS= 0.73892E-03 Markov E=    -404.8687124     t=   438302.4
Qu     109462 E=     -387.4703582263 steps=  878 RMS= 0.49404E-03 Markov E=    -404.8687035     t=   438306.1
Qu     109463 E=     -400.8670354209 steps=  904 RMS= 0.86797E-03 Markov E=    -404.8687035     t=   438309.9
Qu     109464 E=     -400.3266777292 steps=  449 RMS= 0.81025E-03 Markov E=    -404.8687035     t=   438311.2
Qu     109465 E=     -378.8584205199 steps=  654 RMS= 0.98704E-03 Markov E=    -404.8687035     t=   438313.3
Qu     109466 E=     -400.3266774009 steps=  461 RMS= 0.82992E-03 Markov E=    -404.8687035     t=   438314.5
Qu     109467 E=     -399.2228096910 steps=  706 RMS= 0.85681E-03 Markov E=    -404.8687035     t=   438316.9
Qu     109468 E=     -400.8242176878 steps=  588 RMS= 0.77709E-03 Markov E=    -404.8687035     t=   438318.7
Qu     109469 E=     -400.3266732630 steps=  405 RMS= 0.86561E-03 Markov E=    -404.8687035     t=   438319.8
Qu     109470 E=     -392.7088280068 steps=  425 RMS= 0.93564E-03 Markov E=    -404.8687035     t=   438321.0
Qu     109471 E=     -375.1386833760 steps=  676 RMS= 0.90207E-03 Markov E=    -404.8687035     t=   438323.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109472  did not converge
Qu     109472 E=   373930.5787323243 steps= 6492 RMS= 0.38736E-02 Markov E=    -404.8687035     t=   438352.2
Qu     109473 E=     -400.3266437661 steps=  421 RMS= 0.91036E-03 Markov E=    -404.8687035     t=   438353.3
Qu     109474 E=     -400.6963358447 steps=  380 RMS= 0.88894E-03 Markov E=    -404.8687035     t=   438354.3
Qu     109475 E=     -400.3276367722 steps=  805 RMS= 0.87081E-03 Markov E=    -404.8687035     t=   438357.1
Qu     109476 E=     -375.1486447230 steps=  822 RMS= 0.89244E-03 Markov E=    -404.8687035     t=   438359.9
Qu     109477 E=     -404.8349880452 steps=  388 RMS= 0.81954E-03 Markov E=    -404.8687035     t=   438361.0
Qu     109478 E=     -404.8349782554 steps=  368 RMS= 0.93539E-03 Markov E=    -404.8349880     t=   438361.9
Qu     109479 E=     -400.6963927147 steps=  588 RMS= 0.82304E-03 Markov E=    -404.8349783     t=   438363.8
Qu     109480 E=     -387.2554499793 steps=  740 RMS= 0.71338E-03 Markov E=    -404.8349783     t=   438366.3
Qu     109481 E=     -400.3298909067 steps=  649 RMS= 0.98554E-03 Markov E=    -404.8349783     t=   438368.3
Qu     109482 E=     -400.3266460900 steps=  440 RMS= 0.97813E-03 Markov E=    -404.8349783     t=   438369.5
Qu     109483 E=     -391.2604152001 steps=  694 RMS= 0.95671E-03 Markov E=    -404.8349783     t=   438371.8
Qu     109484 E=     -385.0952457150 steps=  675 RMS= 0.89886E-03 Markov E=    -404.8349783     t=   438374.0
Qu     109485 E=     -404.8349435302 steps=  339 RMS= 0.98784E-03 Markov E=    -404.8349783     t=   438374.9
Qu     109486 E=     -400.6963882041 steps=  513 RMS= 0.82174E-03 Markov E=    -404.8349435     t=   438376.4
Qu     109487 E=     -400.6963273989 steps=  602 RMS= 0.74346E-03 Markov E=    -404.8349435     t=   438378.3
Qu     109488 E=     -400.3266485748 steps=  407 RMS= 0.98309E-03 Markov E=    -404.8349435     t=   438379.4
Qu     109489 E=     -404.8686991492 steps=  372 RMS= 0.93076E-03 Markov E=    -404.8349435     t=   438380.3
WARNING - Quench  109490  did not converge
Qu     109490 E=   968108.2879146385 steps=10000 RMS= 0.69993     Markov E=    -404.8686991     t=   438423.8
Qu     109491 E=     -404.8350043511 steps=  465 RMS= 0.62643E-03 Markov E=    -404.8686991     t=   438425.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109492  did not converge
Qu     109492 E=     -381.5260449489 steps=  997 RMS= 0.10198     Markov E=    -404.8350044     t=   438428.7
Qu     109493 E=     -404.8687035274 steps=  337 RMS= 0.92883E-03 Markov E=    -404.8350044     t=   438429.5
Qu     109494 E=     -400.6963493929 steps=  401 RMS= 0.95848E-03 Markov E=    -404.8687035     t=   438430.6
Qu     109495 E=     -391.9412796291 steps=  820 RMS= 0.86005E-03 Markov E=    -404.8687035     t=   438433.4
Qu     109496 E=     -404.8687062545 steps=  362 RMS= 0.95829E-03 Markov E=    -404.8687035     t=   438434.3
Qu     109497 E=     -400.6963876111 steps=  513 RMS= 0.92089E-03 Markov E=    -404.8687063     t=   438435.8
Qu     109498 E=     -386.3016899113 steps=  729 RMS= 0.88507E-03 Markov E=    -404.8687063     t=   438438.2
Qu     109499 E=     -400.3266612961 steps=  454 RMS= 0.89007E-03 Markov E=    -404.8687063     t=   438439.5
Qu     109500 E=     -402.2777804589 steps=  376 RMS= 0.97050E-03 Markov E=    -404.8687063     t=   438440.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     109501 E=     -389.6591658912 steps=  894 RMS= 0.99675E-03 Markov E=    -402.2777805     t=   438443.5
Qu     109502 E=     -402.2777729490 steps=  350 RMS= 0.98970E-03 Markov E=    -402.2777805     t=   438444.4
Qu     109503 E=     -398.4549009462 steps=  712 RMS= 0.82125E-03 Markov E=    -402.2777729     t=   438446.8
Qu     109504 E=     -396.8151087114 steps=  584 RMS= 0.85926E-03 Markov E=    -402.2777729     t=   438448.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109505  did not converge
Qu     109505 E=   417144.3535931465 steps= 5168 RMS= 0.20755E-02 Markov E=    -402.2777729     t=   438471.5
Qu     109506 E=     -402.2777639234 steps=  416 RMS= 0.86310E-03 Markov E=    -402.2777729     t=   438472.6
Qu     109507 E=     -401.9517455208 steps=  451 RMS= 0.96550E-03 Markov E=    -402.2777639     t=   438473.8
Qu     109508 E=     -396.8736807438 steps=  601 RMS= 0.90521E-03 Markov E=    -402.2777639     t=   438475.7
Qu     109509 E=     -400.9991535976 steps=  425 RMS= 0.92492E-03 Markov E=    -402.2777639     t=   438476.9
Qu     109510 E=     -393.0534227248 steps=  402 RMS= 0.87571E-03 Markov E=    -402.2777639     t=   438478.0
Qu     109511 E=     -400.9991726886 steps=  545 RMS= 0.98399E-03 Markov E=    -402.2777639     t=   438479.7
Qu     109512 E=     -402.2673319589 steps=  500 RMS= 0.83241E-03 Markov E=    -402.2777639     t=   438481.1
Qu     109513 E=     -402.2777111692 steps=  347 RMS= 0.99323E-03 Markov E=    -402.2673320     t=   438482.0
Qu     109514 E=     -400.9991551871 steps=  393 RMS= 0.86561E-03 Markov E=    -402.2777112     t=   438483.0
Qu     109515 E=     -393.2914726589 steps=  694 RMS= 0.73424E-03 Markov E=    -402.2777112     t=   438485.3
Qu     109516 E=     -392.4471327703 steps=  506 RMS= 0.85256E-03 Markov E=    -402.2777112     t=   438486.8
Qu     109517 E=     -394.3411947348 steps=  467 RMS= 0.79381E-03 Markov E=    -402.2777112     t=   438488.2
Qu     109518 E=     -402.2777685996 steps=  397 RMS= 0.83753E-03 Markov E=    -402.2777112     t=   438489.2
Qu     109519 E=     -395.8958018293 steps=  583 RMS= 0.91671E-03 Markov E=    -402.2777686     t=   438491.0
Qu     109520 E=     -393.7715985473 steps=  338 RMS= 0.85649E-03 Markov E=    -395.8958018     t=   438491.9
Qu     109521 E=     -398.8987614651 steps=  736 RMS= 0.84648E-03 Markov E=    -395.8958018     t=   438494.4
Qu     109522 E=     -390.2552099487 steps=  596 RMS= 0.79745E-03 Markov E=    -398.8987615     t=   438496.3
Qu     109523 E=     -396.9870299610 steps=  686 RMS= 0.87162E-03 Markov E=    -398.8987615     t=   438498.5
Qu     109524 E=     -398.8987669465 steps=  786 RMS= 0.75242E-03 Markov E=    -398.8987615     t=   438501.3
Qu     109525 E=     -398.8987809825 steps=  502 RMS= 0.79976E-03 Markov E=    -398.8987669     t=   438502.8
Qu     109526 E=     -398.8120296445 steps=  366 RMS= 0.90621E-03 Markov E=    -398.8987810     t=   438503.7
Qu     109527 E=     -388.0702248856 steps=  503 RMS= 0.73404E-03 Markov E=    -398.8120296     t=   438505.2
Qu     109528 E=     -392.3374224629 steps=  772 RMS= 0.76401E-03 Markov E=    -398.8120296     t=   438507.8
Qu     109529 E=     -398.0032088029 steps=  445 RMS= 0.93214E-03 Markov E=    -392.3374225     t=   438509.1
Qu     109530 E=     -398.0031964978 steps=  493 RMS= 0.78889E-03 Markov E=    -398.0032088     t=   438510.5
Qu     109531 E=     -398.2058256776 steps=  331 RMS= 0.98328E-03 Markov E=    -398.0031965     t=   438511.3
Qu     109532 E=     -391.7648562970 steps=  362 RMS= 0.74732E-03 Markov E=    -398.2058257     t=   438512.2
Qu     109533 E=     -395.0944222083 steps=  418 RMS= 0.94200E-03 Markov E=    -398.2058257     t=   438513.4
Qu     109534 E=     -397.5193285092 steps=  711 RMS= 0.96183E-03 Markov E=    -398.2058257     t=   438515.7
Qu     109535 E=     -395.1391274427 steps=  508 RMS= 0.98382E-03 Markov E=    -397.5193285     t=   438517.1
Qu     109536 E=     -398.3827745654 steps=  378 RMS= 0.94039E-03 Markov E=    -397.5193285     t=   438518.1
Qu     109537 E=     -398.3828251053 steps=  524 RMS= 0.79501E-03 Markov E=    -398.3827746     t=   438519.7
Qu     109538 E=     -398.3828238168 steps=  347 RMS= 0.75716E-03 Markov E=    -398.3828251     t=   438520.6
Qu     109539 E=     -400.5170978774 steps=  659 RMS= 0.78716E-03 Markov E=    -398.3828238     t=   438522.8
Qu     109540 E=     -401.8779744765 steps=  436 RMS= 0.93285E-03 Markov E=    -400.5170979     t=   438524.0
Qu     109541 E=     -401.8779678640 steps=  362 RMS= 0.88357E-03 Markov E=    -401.8779745     t=   438525.0
Qu     109542 E=     -401.8779813734 steps=  405 RMS= 0.87778E-03 Markov E=    -401.8779679     t=   438526.1
Qu     109543 E=     -401.8779775701 steps=  337 RMS= 0.82272E-03 Markov E=    -401.8779814     t=   438526.9
Qu     109544 E=     -401.2086509773 steps=  767 RMS= 0.85451E-03 Markov E=    -401.8779776     t=   438529.5
Qu     109545 E=     -400.3860575116 steps=  434 RMS= 0.71505E-03 Markov E=    -401.2086510     t=   438530.6
Qu     109546 E=     -399.7549093793 steps=  693 RMS= 0.98337E-03 Markov E=    -401.2086510     t=   438532.9
Qu     109547 E=     -401.2086312078 steps=  519 RMS= 0.86133E-03 Markov E=    -401.2086510     t=   438534.4
Qu     109548 E=     -401.2086418922 steps=  418 RMS= 0.88926E-03 Markov E=    -401.2086312     t=   438535.5
Qu     109549 E=     -390.7549192646 steps=  452 RMS= 0.77219E-03 Markov E=    -401.2086419     t=   438536.7
Qu     109550 E=     -397.2915963750 steps=  725 RMS= 0.99418E-03 Markov E=    -401.2086419     t=   438539.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     109551 E=     -388.1165233643 steps=  716 RMS= 0.72456E-03 Markov E=    -401.2086419     t=   438541.4
Qu     109552 E=     -401.2086471746 steps=  472 RMS= 0.89719E-03 Markov E=    -401.2086419     t=   438542.7
Qu     109553 E=     -402.0860465631 steps=  661 RMS= 0.88605E-03 Markov E=    -401.2086472     t=   438544.8
Qu     109554 E=     -399.0158174315 steps=  409 RMS= 0.91842E-03 Markov E=    -402.0860466     t=   438545.9
Qu     109555 E=     -402.2200824067 steps=  357 RMS= 0.99698E-03 Markov E=    -402.0860466     t=   438546.9
Qu     109556 E=     -386.0208538060 steps=  600 RMS= 0.99227E-03 Markov E=    -402.2200824     t=   438548.8
Qu     109557 E=     -384.4132536422 steps=  731 RMS= 0.79476E-03 Markov E=    -402.2200824     t=   438551.2
Qu     109558 E=     -394.5292989289 steps=  762 RMS= 0.62430E-03 Markov E=    -402.2200824     t=   438553.9
Qu     109559 E=     -404.5344342406 steps=  541 RMS= 0.88796E-03 Markov E=    -402.2200824     t=   438555.6
Qu     109560 E=     -401.0465233914 steps=  626 RMS= 0.99584E-03 Markov E=    -404.5344342     t=   438557.6
Qu     109561 E=     -404.5344304523 steps=  357 RMS= 0.88355E-03 Markov E=    -404.5344342     t=   438558.6
Qu     109562 E=     -404.5344394544 steps=  378 RMS= 0.94865E-03 Markov E=    -404.5344305     t=   438559.6
Qu     109563 E=     -404.5343967635 steps=  407 RMS= 0.91494E-03 Markov E=    -404.5344395     t=   438560.7
Qu     109564 E=     -404.5344345170 steps=  567 RMS= 0.98854E-03 Markov E=    -404.5343968     t=   438562.6
Qu     109565 E=     -404.5344227661 steps=  352 RMS= 0.86897E-03 Markov E=    -404.5344345     t=   438563.5
Qu     109566 E=     -404.5344462329 steps=  503 RMS= 0.73627E-03 Markov E=    -404.5344228     t=   438565.0
Qu     109567 E=     -393.8147439039 steps=  845 RMS= 0.75577E-03 Markov E=    -404.5344462     t=   438568.0
Qu     109568 E=     -402.4592227992 steps=  436 RMS= 0.97838E-03 Markov E=    -404.5344462     t=   438569.3
Qu     109569 E=     -394.6786169610 steps=  449 RMS= 0.89375E-03 Markov E=    -404.5344462     t=   438570.6
Qu     109570 E=     -404.5344070665 steps=  530 RMS= 0.94679E-03 Markov E=    -404.5344462     t=   438572.2
Qu     109571 E=   165144.7669677165 steps= 5370 RMS= 0.59674E-03 Markov E=    -404.5344071     t=   438595.2
Qu     109572 E=     -391.9127071910 steps=  499 RMS= 0.99746E-03 Markov E=    -404.5344071     t=   438596.7
Qu     109573 E=     -399.6481939639 steps=  561 RMS= 0.98158E-03 Markov E=    -404.5344071     t=   438598.4
Qu     109574 E=     -405.0024748461 steps=  402 RMS= 0.95544E-03 Markov E=    -404.5344071     t=   438599.5
Qu     109575 E=     -395.8111169207 steps=  448 RMS= 0.95584E-03 Markov E=    -405.0024748     t=   438600.8
Qu     109576 E=     -398.5976382021 steps=  360 RMS= 0.88422E-03 Markov E=    -405.0024748     t=   438601.7
Qu     109577 E=     -403.5008896825 steps=  609 RMS= 0.94502E-03 Markov E=    -405.0024748     t=   438603.8
Qu     109578 E=     -404.7160089391 steps=  461 RMS= 0.65477E-03 Markov E=    -405.0024748     t=   438605.1
Qu     109579 E=     -404.7159735554 steps=  386 RMS= 0.99616E-03 Markov E=    -404.7160089     t=   438606.3
Qu     109580 E=     -404.7159965443 steps=  364 RMS= 0.59059E-03 Markov E=    -404.7159736     t=   438607.2
Qu     109581 E=     -404.2939507377 steps=  473 RMS= 0.96689E-03 Markov E=    -404.7159965     t=   438608.6
Qu     109582 E=     -392.6315043845 steps=  611 RMS= 0.66975E-03 Markov E=    -404.2939507     t=   438610.5
Qu     109583 E=     -404.3370119272 steps=  591 RMS= 0.80498E-03 Markov E=    -404.2939507     t=   438612.4
Qu     109584 E=     -401.5576318842 steps=  797 RMS= 0.62992E-03 Markov E=    -404.3370119     t=   438615.1
Qu     109585 E=     -392.6210994237 steps=  604 RMS= 0.82151E-03 Markov E=    -404.3370119     t=   438617.0
Qu     109586 E=     -404.7160140280 steps=  500 RMS= 0.84486E-03 Markov E=    -404.3370119     t=   438618.5
Qu     109587 E=     -399.2788135767 steps=  465 RMS= 0.89346E-03 Markov E=    -404.7160140     t=   438619.9
Qu     109588 E=     -394.9657241464 steps=  625 RMS= 0.78435E-03 Markov E=    -404.7160140     t=   438621.9
Qu     109589 E=     -404.2939516850 steps=  441 RMS= 0.76936E-03 Markov E=    -404.7160140     t=   438623.2
Qu     109590 E=     -398.6421429371 steps=  514 RMS= 0.87674E-03 Markov E=    -404.7160140     t=   438624.7
Qu     109591 E=     -382.0685970471 steps=  685 RMS= 0.96528E-03 Markov E=    -404.7160140     t=   438627.0
Qu     109592 E=     -394.1479883419 steps=  526 RMS= 0.75924E-03 Markov E=    -404.7160140     t=   438628.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109593  did not converge
Qu     109593 E=   921236.0240392177 steps= 4962 RMS= 0.13076E-01 Markov E=    -404.7160140     t=   438650.7
Qu     109594 E=     -394.1479952554 steps=  408 RMS= 0.70978E-03 Markov E=    -404.7160140     t=   438651.8
Qu     109595 E=     -381.1308250443 steps=  410 RMS= 0.98884E-03 Markov E=    -404.7160140     t=   438652.9
Qu     109596 E=     -394.6016113899 steps=  536 RMS= 0.90454E-03 Markov E=    -404.7160140     t=   438654.6
Qu     109597 E=     -380.5293939583 steps=  806 RMS= 0.86056E-03 Markov E=    -404.7160140     t=   438657.4
Qu     109598 E=     -402.9600791448 steps=  445 RMS= 0.98109E-03 Markov E=    -404.7160140     t=   438658.6
Qu     109599 E=     -394.9657327377 steps=  491 RMS= 0.98523E-03 Markov E=    -404.7160140     t=   438660.1
Qu     109600 E=     -404.3313555549 steps=  736 RMS= 0.95097E-03 Markov E=    -404.7160140     t=   438662.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     109601 E=     -403.0102965345 steps=  746 RMS= 0.94676E-03 Markov E=    -404.3313556     t=   438665.3
Qu     109602 E=     -378.5131835035 steps=  692 RMS= 0.99249E-03 Markov E=    -403.0102965     t=   438667.6
Qu     109603 E=     -402.2013401580 steps=  769 RMS= 0.85372E-03 Markov E=    -403.0102965     t=   438670.3
Qu     109604 E=     -388.3649505089 steps=  789 RMS= 0.95683E-03 Markov E=    -402.2013402     t=   438673.0
Qu     109605 E=     -402.2013292300 steps=  456 RMS= 0.99459E-03 Markov E=    -402.2013402     t=   438674.3
Qu     109606 E=     -402.1683405276 steps=  917 RMS= 0.87788E-03 Markov E=    -402.2013292     t=   438677.6
Qu     109607 E=     -395.5188400404 steps=  514 RMS= 0.89562E-03 Markov E=    -402.1683405     t=   438679.1
Qu     109608 E=     -395.5664473983 steps=  529 RMS= 0.64009E-03 Markov E=    -402.1683405     t=   438680.7
Qu     109609 E=     -402.2013461535 steps=  480 RMS= 0.99822E-03 Markov E=    -402.1683405     t=   438682.1
Qu     109610 E=     -402.2013427180 steps=  866 RMS= 0.72564E-03 Markov E=    -402.2013462     t=   438685.1
Qu     109611 E=     -402.1783347588 steps=  739 RMS= 0.80185E-03 Markov E=    -402.2013427     t=   438687.6
Qu     109612 E=     -402.2013502741 steps=  319 RMS= 0.56019E-03 Markov E=    -402.1783348     t=   438688.3
Qu     109613 E=     -402.2100709125 steps=  508 RMS= 0.82760E-03 Markov E=    -402.2013503     t=   438689.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109614  did not converge
Qu     109614 E=   912831.4216115006 steps= 5997 RMS= 0.51600E-02 Markov E=    -402.2100709     t=   438716.1
Qu     109615 E=     -397.4926828761 steps=  426 RMS= 0.98928E-03 Markov E=    -402.2100709     t=   438717.3
Qu     109616 E=     -393.6954636433 steps=  889 RMS= 0.87956E-03 Markov E=    -402.2100709     t=   438720.4
Qu     109617 E=     -400.4613189868 steps=  557 RMS= 0.73166E-03 Markov E=    -402.2100709     t=   438722.1
Qu     109618 E=     -386.9430504831 steps=  724 RMS= 0.95689E-03 Markov E=    -402.2100709     t=   438724.5
Qu     109619 E=     -402.2012576256 steps=  433 RMS= 0.98524E-03 Markov E=    -402.2100709     t=   438725.7
Qu     109620 E=     -399.7608890723 steps=  704 RMS= 0.96430E-03 Markov E=    -402.2012576     t=   438728.0
Qu     109621 E=     -395.4869510961 steps=  785 RMS= 0.91717E-03 Markov E=    -402.2012576     t=   438730.7
Qu     109622 E=     -402.2012476327 steps=  482 RMS= 0.93795E-03 Markov E=    -402.2012576     t=   438732.1
Qu     109623 E=     -402.2149402970 steps=  498 RMS= 0.94557E-03 Markov E=    -402.2012476     t=   438733.5
Qu     109624 E=     -402.2013213670 steps=  411 RMS= 0.91162E-03 Markov E=    -402.2149403     t=   438734.6
Qu     109625 E=     -402.2013087880 steps=  485 RMS= 0.98646E-03 Markov E=    -402.2013214     t=   438736.0
Qu     109626 E=     -392.0457927493 steps=  745 RMS= 0.95486E-03 Markov E=    -402.2013088     t=   438738.5
Qu     109627 E=     -402.2013106912 steps=  508 RMS= 0.91101E-03 Markov E=    -402.2013088     t=   438740.0
Qu     109628 E=     -402.2013485096 steps=  460 RMS= 0.80921E-03 Markov E=    -402.2013107     t=   438741.3
Qu     109629 E=     -402.2013263794 steps=  409 RMS= 0.99918E-03 Markov E=    -402.2013485     t=   438742.4
Qu     109630 E=     -402.2100744540 steps=  625 RMS= 0.81031E-03 Markov E=    -402.2013264     t=   438744.5
Qu     109631 E=     2939.0982744780 steps=  667 RMS= 0.84511E-03 Markov E=    -402.2100745     t=   438746.5
Qu     109632 E=     -402.2013024769 steps=  461 RMS= 0.94578E-03 Markov E=    -402.2100745     t=   438747.8
Qu     109633 E=     -402.2013098085 steps=  497 RMS= 0.99688E-03 Markov E=    -402.2013025     t=   438749.3
Qu     109634 E=     -402.2012748101 steps=  607 RMS= 0.98323E-03 Markov E=    -402.2013098     t=   438751.2
Qu     109635 E=     -402.2012537742 steps=  402 RMS= 0.99205E-03 Markov E=    -402.2012748     t=   438752.3
Qu     109636 E=     -382.7037079622 steps=  836 RMS= 0.89163E-03 Markov E=    -402.2012538     t=   438755.0
Qu     109637 E=     -391.9808540251 steps=  652 RMS= 0.96966E-03 Markov E=    -402.2012538     t=   438757.1
Qu     109638 E=     -402.2013266935 steps=  560 RMS= 0.84240E-03 Markov E=    -402.2012538     t=   438758.9
Qu     109639 E=     -402.2013168837 steps=  442 RMS= 0.99990E-03 Markov E=    -402.2013267     t=   438760.1
Qu     109640 E=     -398.1249239619 steps=  556 RMS= 0.92543E-03 Markov E=    -402.2013169     t=   438761.8
Qu     109641 E=     -402.2012884054 steps=  362 RMS= 0.87543E-03 Markov E=    -402.2013169     t=   438762.7
Qu     109642 E=     -402.2012544041 steps=  624 RMS= 0.84123E-03 Markov E=    -402.2012884     t=   438764.8
Qu     109643 E=     -399.7410348716 steps=  501 RMS= 0.87869E-03 Markov E=    -402.2012544     t=   438766.2
Qu     109644 E=     -402.2013176816 steps=  613 RMS= 0.90084E-03 Markov E=    -402.2012544     t=   438768.2
Qu     109645 E=     -400.7978707200 steps=  653 RMS= 0.97796E-03 Markov E=    -402.2013177     t=   438770.3
Qu     109646 E=     -402.2013425981 steps=  458 RMS= 0.84237E-03 Markov E=    -402.2013177     t=   438771.6
Qu     109647 E=     2102.1703360724 steps=  804 RMS= 0.66983E-03 Markov E=    -402.2013426     t=   438774.2
Qu     109648 E=     -402.2013258873 steps=  472 RMS= 0.96649E-03 Markov E=    -402.2013426     t=   438775.6
Qu     109649 E=     -402.2028269611 steps=  478 RMS= 0.84125E-03 Markov E=    -402.2013259     t=   438776.9
Qu     109650 E=     7907.2406604752 steps=  905 RMS= 0.79887E-03 Markov E=    -402.2028270     t=   438780.1
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     109651 E=     -400.7803235088 steps=  698 RMS= 0.90667E-03 Markov E=    -402.2028270     t=   438782.4
Qu     109652 E=     -402.2013303577 steps=  425 RMS= 0.96021E-03 Markov E=    -402.2028270     t=   438783.6
Qu     109653 E=     -394.6522230810 steps= 1022 RMS= 0.70565E-03 Markov E=    -402.2013304     t=   438787.3
Qu     109654 E=     -402.2013195301 steps=  549 RMS= 0.97780E-03 Markov E=    -402.2013304     t=   438788.9
Qu     109655 E=     -400.2254091135 steps=  379 RMS= 0.77944E-03 Markov E=    -402.2013195     t=   438789.9
Qu     109656 E=     -399.1009129961 steps=  526 RMS= 0.94266E-03 Markov E=    -402.2013195     t=   438791.6
Qu     109657 E=     -397.8531432378 steps=  783 RMS= 0.88950E-03 Markov E=    -399.1009130     t=   438794.3
Qu     109658 E=     2975.9639833109 steps=  562 RMS= 0.99836E-03 Markov E=    -399.1009130     t=   438796.1
Qu     109659 E=     -400.5470957262 steps=  445 RMS= 0.93077E-03 Markov E=    -399.1009130     t=   438797.3
Qu     109660 E=     -396.8335938603 steps=  524 RMS= 0.97831E-03 Markov E=    -400.5470957     t=   438798.9
Qu     109661 E=     -399.4829383409 steps=  429 RMS= 0.96229E-03 Markov E=    -400.5470957     t=   438800.1
Qu     109662 E=     -394.2076865102 steps=  463 RMS= 0.96214E-03 Markov E=    -399.4829383     t=   438801.5
Qu     109663 E=     -402.6885675539 steps=  358 RMS= 0.93669E-03 Markov E=    -399.4829383     t=   438802.4
Qu     109664 E=     -386.8948436078 steps=  410 RMS= 0.93572E-03 Markov E=    -402.6885676     t=   438803.5
Qu     109665 E=   147665.4816294799 steps= 2953 RMS= 0.62412E-03 Markov E=    -402.6885676     t=   438815.8
Qu     109666 E=     -391.2369991322 steps=  642 RMS= 0.85167E-03 Markov E=    -402.6885676     t=   438818.0
Qu     109667 E=     -388.5263883721 steps=  873 RMS= 0.80318E-03 Markov E=    -402.6885676     t=   438821.1
Qu     109668 E=     -387.4695001733 steps=  765 RMS= 0.94013E-03 Markov E=    -402.6885676     t=   438823.7
Qu     109669 E=     -400.2963881542 steps=  745 RMS= 0.99453E-03 Markov E=    -402.6885676     t=   438826.3
Qu     109670 E=     -392.8309563090 steps=  494 RMS= 0.79585E-03 Markov E=    -402.6885676     t=   438827.8
Qu     109671 E=     -399.9611254527 steps=  429 RMS= 0.89618E-03 Markov E=    -402.6885676     t=   438829.0
Qu     109672 E=     -396.8335918458 steps=  523 RMS= 0.91715E-03 Markov E=    -399.9611255     t=   438830.5
Qu     109673 E=     -400.3429944773 steps=  584 RMS= 0.93091E-03 Markov E=    -399.9611255     t=   438832.4
Qu     109674 E=     -390.4546738203 steps=  528 RMS= 0.92556E-03 Markov E=    -400.3429945     t=   438834.1
Qu     109675 E=     -402.2013356974 steps=  705 RMS= 0.91014E-03 Markov E=    -400.3429945     t=   438836.4
Qu     109676 E=     -398.1250899434 steps=  494 RMS= 0.63596E-03 Markov E=    -402.2013357     t=   438837.8
Qu     109677 E=     -401.7906524056 steps=  478 RMS= 0.96033E-03 Markov E=    -402.2013357     t=   438839.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109678  did not converge
Qu     109678 E=   612791.8154901349 steps= 9945 RMS= 0.98435E-02 Markov E=    -401.7906524     t=   438883.8
Qu     109679 E=     -394.0412718369 steps=  389 RMS= 0.95074E-03 Markov E=    -401.7906524     t=   438884.8
Qu     109680 E=     -398.7102474612 steps=  570 RMS= 0.96627E-03 Markov E=    -401.7906524     t=   438886.6
Qu     109681 E=     -387.5639811757 steps=  717 RMS= 0.73561E-03 Markov E=    -401.7906524     t=   438889.0
Qu     109682 E=     -383.9820211035 steps=  536 RMS= 0.81273E-03 Markov E=    -401.7906524     t=   438890.7
Qu     109683 E=     -402.2013431007 steps=  644 RMS= 0.91590E-03 Markov E=    -401.7906524     t=   438892.8
Qu     109684 E=     -398.8243811106 steps=  662 RMS= 0.87637E-03 Markov E=    -402.2013431     t=   438895.0
Qu     109685 E=     -400.7813145585 steps=  480 RMS= 0.94996E-03 Markov E=    -402.2013431     t=   438896.3
Qu     109686 E=     -401.0412355212 steps=  561 RMS= 0.98115E-03 Markov E=    -400.7813146     t=   438898.1
Qu     109687 E=     -399.1009174153 steps=  551 RMS= 0.98963E-03 Markov E=    -401.0412355     t=   438899.8
Qu     109688 E=     -400.8820745858 steps=  504 RMS= 0.79442E-03 Markov E=    -401.0412355     t=   438901.3
Qu     109689 E=     -400.8820242137 steps=  668 RMS= 0.75955E-03 Markov E=    -400.8820746     t=   438903.5
Qu     109690 E=     -400.8820588484 steps=  516 RMS= 0.92134E-03 Markov E=    -400.8820242     t=   438905.0
WARNING - Quench  109691  did not converge
Qu     109691 E=   939755.9874721159 steps=10000 RMS=  1.1813     Markov E=    -400.8820588     t=   438949.4
Qu     109692 E=     -400.8820818528 steps=  517 RMS= 0.99055E-03 Markov E=    -400.8820588     t=   438951.0
Qu     109693 E=     -390.7176615297 steps=  525 RMS= 0.77981E-03 Markov E=    -400.8820819     t=   438952.5
Qu     109694 E=     -393.6875548743 steps=  634 RMS= 0.87507E-03 Markov E=    -400.8820819     t=   438954.6
Qu     109695 E=     -395.2467976128 steps=  751 RMS= 0.81083E-03 Markov E=    -393.6875549     t=   438957.2
Qu     109696 E=     -395.6906055670 steps=  515 RMS= 0.86799E-03 Markov E=    -395.2467976     t=   438958.7
Qu     109697 E=     -394.2698946641 steps=  485 RMS= 0.86561E-03 Markov E=    -395.6906056     t=   438960.1
Qu     109698 E=     -383.7886415125 steps=  612 RMS= 0.91384E-03 Markov E=    -395.6906056     t=   438962.1
Qu     109699 E=     -395.7045517997 steps=  696 RMS= 0.75666E-03 Markov E=    -395.6906056     t=   438964.4
Qu     109700 E=     -395.6905104009 steps=  516 RMS= 0.96830E-03 Markov E=    -395.7045518     t=   438966.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     109701 E=     -395.6904767950 steps=  511 RMS= 0.95285E-03 Markov E=    -395.6905104     t=   438967.6
Qu     109702 E=     -389.1317608305 steps=  495 RMS= 0.90394E-03 Markov E=    -395.6904768     t=   438969.0
Qu     109703 E=     -395.2859271828 steps=  543 RMS= 0.96341E-03 Markov E=    -395.6904768     t=   438970.7
Qu     109704 E=     -395.2859383756 steps=  839 RMS= 0.87837E-03 Markov E=    -395.2859272     t=   438973.7
Qu     109705 E=     -395.2859242577 steps=  436 RMS= 0.89039E-03 Markov E=    -395.2859384     t=   438974.9
Qu     109706 E=     -369.7880688344 steps=  694 RMS= 0.73602E-03 Markov E=    -395.2859243     t=   438977.3
Qu     109707 E=     -395.2859100859 steps=  698 RMS= 0.73120E-03 Markov E=    -395.2859243     t=   438979.7
Qu     109708 E=     -392.0792173211 steps=  673 RMS= 0.79045E-03 Markov E=    -395.2859101     t=   438981.9
Qu     109709 E=     -395.2859252827 steps=  708 RMS= 0.62228E-03 Markov E=    -395.2859101     t=   438984.3
Qu     109710 E=     -399.1743369564 steps=  585 RMS= 0.89228E-03 Markov E=    -395.2859253     t=   438986.2
WARNING - Quench  109711  did not converge
Qu     109711 E=  1003918.3398285490 steps=10000 RMS= 0.14661     Markov E=    -399.1743370     t=   439030.7
Qu     109712 E=     -396.4500618784 steps=  392 RMS= 0.87257E-03 Markov E=    -399.1743370     t=   439031.8
Qu     109713 E=     -399.1773614719 steps=  369 RMS= 0.91612E-03 Markov E=    -399.1743370     t=   439032.8
Qu     109714 E=     -399.1774041849 steps=  360 RMS= 0.85448E-03 Markov E=    -399.1773615     t=   439033.7
Qu     109715 E=     -390.2986276571 steps=  618 RMS= 0.70487E-03 Markov E=    -399.1774042     t=   439035.7
Qu     109716 E=     -385.7952194825 steps=  517 RMS= 0.90797E-03 Markov E=    -399.1774042     t=   439037.3
Qu     109717 E=     -389.9358388137 steps=  601 RMS= 0.81405E-03 Markov E=    -399.1774042     t=   439039.3
Qu     109718 E=     -389.6968094087 steps=  838 RMS= 0.58030E-03 Markov E=    -399.1774042     t=   439042.1
Qu     109719 E=     -389.0231497264 steps=  667 RMS= 0.84784E-03 Markov E=    -399.1774042     t=   439044.3
Qu     109720 E=     -391.1478749104 steps=  546 RMS= 0.73550E-03 Markov E=    -399.1774042     t=   439046.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109721  did not converge
Qu     109721 E=   407368.1015613943 steps= 5129 RMS= 0.16622E-02 Markov E=    -399.1774042     t=   439069.1
Qu     109722 E=     -390.1024721074 steps=  506 RMS= 0.75858E-03 Markov E=    -399.1774042     t=   439070.5
Qu     109723 E=     -392.1584178927 steps=  798 RMS= 0.76917E-03 Markov E=    -399.1774042     t=   439073.2
Qu     109724 E=     -399.1775266369 steps=  681 RMS= 0.66594E-03 Markov E=    -399.1774042     t=   439075.5
Qu     109725 E=     -399.1774133498 steps=  394 RMS= 0.86352E-03 Markov E=    -399.1775266     t=   439076.5
Qu     109726 E=     -392.1185724872 steps=  684 RMS= 0.64703E-03 Markov E=    -399.1774133     t=   439078.8
Qu     109727 E=     -394.1417172859 steps= 1409 RMS= 0.86931E-03 Markov E=    -399.1774133     t=   439084.6
Qu     109728 E=     -393.1308461076 steps=  447 RMS= 0.80722E-03 Markov E=    -399.1774133     t=   439085.8
Qu     109729 E=     -394.2209568794 steps=  603 RMS= 0.84894E-03 Markov E=    -399.1774133     t=   439087.8
Qu     109730 E=     -394.5511651295 steps=  649 RMS= 0.95844E-03 Markov E=    -399.1774133     t=   439089.9
Qu     109731 E=     -391.2445603144 steps=  463 RMS= 0.86444E-03 Markov E=    -399.1774133     t=   439091.2
Qu     109732 E=     -395.2211459362 steps=  873 RMS= 0.91936E-03 Markov E=    -399.1774133     t=   439094.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109733  did not converge
Qu     109733 E=   971908.9214052152 steps= 9199 RMS= 0.26746E-01 Markov E=    -399.1774133     t=   439135.1
Qu     109734 E=     -398.8246770389 steps=  434 RMS= 0.98687E-03 Markov E=    -399.1774133     t=   439136.3
Qu     109735 E=     -394.6145363597 steps=  434 RMS= 0.75175E-03 Markov E=    -399.1774133     t=   439137.6
WARNING - Quench  109736  did not converge
Qu     109736 E=   919917.0271427606 steps=10000 RMS= 0.49329E-01 Markov E=    -399.1774133     t=   439181.9
Qu     109737 E=     -383.0433485436 steps=  828 RMS= 0.93104E-03 Markov E=    -399.1774133     t=   439184.7
Qu     109738 E=     -398.9917257996 steps=  334 RMS= 0.97887E-03 Markov E=    -399.1774133     t=   439185.6
Qu     109739 E=     -392.9399916584 steps=  453 RMS= 0.83338E-03 Markov E=    -398.9917258     t=   439186.9
Qu     109740 E=     -395.2736838147 steps=  538 RMS= 0.98377E-03 Markov E=    -398.9917258     t=   439188.5
Qu     109741 E=     -395.1530486571 steps=  502 RMS= 0.82079E-03 Markov E=    -398.9917258     t=   439190.1
Qu     109742 E=     -378.1974531337 steps=  722 RMS= 0.95061E-03 Markov E=    -398.9917258     t=   439192.5
Qu     109743 E=     -395.1288144542 steps=  757 RMS= 0.96420E-03 Markov E=    -398.9917258     t=   439195.1
Qu     109744 E=     -395.1527390463 steps=  610 RMS= 0.94539E-03 Markov E=    -398.9917258     t=   439197.0
Qu     109745 E=     -384.7318936670 steps=  505 RMS= 0.89976E-03 Markov E=    -398.9917258     t=   439198.6
Qu     109746 E=     -395.1529933446 steps=  778 RMS= 0.53819E-03 Markov E=    -398.9917258     t=   439201.2
Qu     109747 E=     -388.3645766348 steps=  627 RMS= 0.82431E-03 Markov E=    -398.9917258     t=   439203.3
Qu     109748 E=     -388.4254760792 steps=  615 RMS= 0.91107E-03 Markov E=    -398.9917258     t=   439205.2
Qu     109749 E=     -393.1709997059 steps=  771 RMS= 0.80292E-03 Markov E=    -398.9917258     t=   439207.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109750  did not converge
Qu     109750 E=   557873.7966355539 steps= 8420 RMS= 0.49794E-01 Markov E=    -398.9917258     t=   439245.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     109751 E=     -395.2737791056 steps=  755 RMS= 0.72375E-03 Markov E=    -398.9917258     t=   439248.5
Qu     109752 E=     -388.9007861158 steps=  767 RMS= 0.83908E-03 Markov E=    -395.2737791     t=   439251.2
Qu     109753 E=     -394.5099946799 steps=  518 RMS= 0.99216E-03 Markov E=    -395.2737791     t=   439252.8
Qu     109754 E=     -392.3621274179 steps=  452 RMS= 0.81596E-03 Markov E=    -395.2737791     t=   439254.1
Qu     109755 E=     -390.3700142077 steps=  723 RMS= 0.97621E-03 Markov E=    -395.2737791     t=   439256.5
Qu     109756 E=     -382.0146043235 steps=  617 RMS= 0.88292E-03 Markov E=    -395.2737791     t=   439258.5
Qu     109757 E=     -395.2737201974 steps=  576 RMS= 0.82459E-03 Markov E=    -395.2737791     t=   439260.4
Qu     109758 E=     -399.0484221224 steps=  418 RMS= 0.95175E-03 Markov E=    -395.2737202     t=   439261.5
Qu     109759 E=     -397.2047939230 steps=  647 RMS= 0.98991E-03 Markov E=    -399.0484221     t=   439263.7
Qu     109760 E=     -399.0484173382 steps=  396 RMS= 0.99654E-03 Markov E=    -399.0484221     t=   439264.8
Qu     109761 E=     -399.8539322644 steps=  402 RMS= 0.74501E-03 Markov E=    -399.0484173     t=   439265.9
Qu     109762 E=     -405.9871077189 steps=  400 RMS= 0.99126E-03 Markov E=    -399.8539323     t=   439267.0
Qu     109763 E=     -405.9870885897 steps=  367 RMS= 0.96295E-03 Markov E=    -405.9871077     t=   439268.0
Qu     109764 E=     -402.8270904892 steps=  434 RMS= 0.96698E-03 Markov E=    -405.9870886     t=   439269.2
Qu     109765 E=     -399.9491922578 steps=  394 RMS= 0.98522E-03 Markov E=    -405.9870886     t=   439270.3
Qu     109766 E=     -398.9802533824 steps=  563 RMS= 0.99108E-03 Markov E=    -405.9870886     t=   439272.1
Qu     109767 E=     -402.8270609057 steps=  475 RMS= 0.96829E-03 Markov E=    -405.9870886     t=   439273.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109768  did not converge
Qu     109768 E=   418577.2262760351 steps= 6049 RMS= 0.85575E-02 Markov E=    -405.9870886     t=   439300.5
Qu     109769 E=     -402.8271048178 steps=  945 RMS= 0.58405E-03 Markov E=    -405.9870886     t=   439304.0
Qu     109770 E=     -405.9870863758 steps=  342 RMS= 0.98996E-03 Markov E=    -405.9870886     t=   439304.9
Qu     109771 E=     -406.0211667191 steps=  475 RMS= 0.96599E-03 Markov E=    -405.9870864     t=   439306.3
Qu     109772 E=     -406.0211673317 steps=  485 RMS= 0.85152E-03 Markov E=    -406.0211667     t=   439307.7
Qu     109773 E=     -392.0126247586 steps=  468 RMS= 0.86286E-03 Markov E=    -406.0211673     t=   439309.0
Qu     109774 E=     -402.8462602321 steps=  434 RMS= 0.82293E-03 Markov E=    -406.0211673     t=   439310.3
Qu     109775 E=     -387.1253745487 steps=  806 RMS= 0.89319E-03 Markov E=    -406.0211673     t=   439313.1
Qu     109776 E=     -398.5709915748 steps=  646 RMS= 0.96310E-03 Markov E=    -406.0211673     t=   439315.2
Qu     109777 E=     -406.0211700532 steps=  648 RMS= 0.96494E-03 Markov E=    -406.0211673     t=   439317.4
Qu     109778 E=     -398.2951274951 steps=  633 RMS= 0.92183E-03 Markov E=    -406.0211701     t=   439319.4
Qu     109779 E=     -406.0211681647 steps=  658 RMS= 0.93893E-03 Markov E=    -406.0211701     t=   439321.7
Qu     109780 E=     -388.4309515804 steps=  518 RMS= 0.83178E-03 Markov E=    -406.0211682     t=   439323.2
Qu     109781 E=     -391.3312457294 steps=  824 RMS= 0.98602E-03 Markov E=    -406.0211682     t=   439326.1
Qu     109782 E=     -388.7276619759 steps=  673 RMS= 0.99607E-03 Markov E=    -406.0211682     t=   439328.3
Qu     109783 E=     -396.5408702522 steps=  648 RMS= 0.89178E-03 Markov E=    -406.0211682     t=   439330.4
Qu     109784 E=     -406.0422092725 steps=  854 RMS= 0.92747E-03 Markov E=    -406.0211682     t=   439333.4
Qu     109785 E=     -406.0211392053 steps=  372 RMS= 0.86605E-03 Markov E=    -406.0422093     t=   439334.4
Qu     109786 E=     -389.7505157175 steps=  691 RMS= 0.98932E-03 Markov E=    -406.0211392     t=   439336.7
Qu     109787 E=     -395.6681369479 steps=  450 RMS= 0.96471E-03 Markov E=    -406.0211392     t=   439337.9
Qu     109788 E=     -400.7736885701 steps=  668 RMS= 0.98436E-03 Markov E=    -406.0211392     t=   439340.1
Qu     109789 E=     -395.6681931119 steps=  610 RMS= 0.79242E-03 Markov E=    -406.0211392     t=   439342.1
Qu     109790 E=     -402.8462255210 steps=  472 RMS= 0.95439E-03 Markov E=    -406.0211392     t=   439343.4
Qu     109791 E=     -389.3816567886 steps=  638 RMS= 0.97621E-03 Markov E=    -406.0211392     t=   439345.6
Qu     109792 E=     2976.9169514392 steps=  579 RMS= 0.83811E-03 Markov E=    -406.0211392     t=   439347.4
Qu     109793 E=     -384.9013742000 steps=  484 RMS= 0.72736E-03 Markov E=    -406.0211392     t=   439348.8
Qu     109794 E=     -399.2107312435 steps=  759 RMS= 0.99880E-03 Markov E=    -406.0211392     t=   439351.5
Qu     109795 E=     -394.1037941721 steps=  369 RMS= 0.98949E-03 Markov E=    -406.0211392     t=   439352.5
Qu     109796 E=     -406.0211761495 steps=  744 RMS= 0.73810E-03 Markov E=    -406.0211392     t=   439355.0
Qu     109797 E=     -387.5838583493 steps=  823 RMS= 0.69372E-03 Markov E=    -406.0211761     t=   439358.0
Qu     109798 E=     -389.6693572812 steps=  458 RMS= 0.88897E-03 Markov E=    -406.0211761     t=   439359.3
Qu     109799 E=     -398.2698814764 steps=  333 RMS= 0.97574E-03 Markov E=    -406.0211761     t=   439360.1
Qu     109800 E=     -402.8462461900 steps=  488 RMS= 0.73769E-03 Markov E=    -406.0211761     t=   439361.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     109801 E=     -405.4555844337 steps=  886 RMS= 0.73292E-03 Markov E=    -406.0211761     t=   439364.8
Qu     109802 E=     -401.8373181133 steps=  704 RMS= 0.91639E-03 Markov E=    -405.4555844     t=   439367.2
Qu     109803 E=     -394.1038285948 steps=  403 RMS= 0.99629E-03 Markov E=    -405.4555844     t=   439368.3
Qu     109804 E=     -389.2851342034 steps=  885 RMS= 0.82179E-03 Markov E=    -405.4555844     t=   439371.4
Qu     109805 E=     -384.2020388144 steps=  434 RMS= 0.99506E-03 Markov E=    -405.4555844     t=   439372.6
Qu     109806 E=     -406.0211454434 steps=  476 RMS= 0.85423E-03 Markov E=    -405.4555844     t=   439374.0
Qu     109807 E=     -398.5772006935 steps=  568 RMS= 0.92856E-03 Markov E=    -406.0211454     t=   439375.8
Qu     109808 E=     -398.2925096487 steps=  441 RMS= 0.95865E-03 Markov E=    -406.0211454     t=   439377.1
Qu     109809 E=     -402.8462433666 steps=  382 RMS= 0.93701E-03 Markov E=    -406.0211454     t=   439378.1
Qu     109810 E=     -396.2502389477 steps=  375 RMS= 0.88928E-03 Markov E=    -406.0211454     t=   439379.1
Qu     109811 E=     -406.0211524925 steps=  423 RMS= 0.97080E-03 Markov E=    -406.0211454     t=   439380.3
Qu     109812 E=     -406.0208530150 steps=  920 RMS= 0.90110E-03 Markov E=    -406.0211525     t=   439383.6
Qu     109813 E=     -401.6090140218 steps=  440 RMS= 0.91481E-03 Markov E=    -406.0208530     t=   439384.9
Qu     109814 E=     -406.0211647137 steps=  395 RMS= 0.93674E-03 Markov E=    -406.0208530     t=   439385.9
Qu     109815 E=     -392.1888858457 steps=  573 RMS= 0.93583E-03 Markov E=    -406.0211647     t=   439387.8
Qu     109816 E=     -402.8461722040 steps=  447 RMS= 0.96178E-03 Markov E=    -406.0211647     t=   439389.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109817  did not converge
Qu     109817 E=   557869.8813609842 steps= 5634 RMS= 0.11252E-01 Markov E=    -406.0211647     t=   439413.9
Qu     109818 E=     -406.1519878809 steps=  443 RMS= 0.82011E-03 Markov E=    -406.0211647     t=   439415.2
Qu     109819 E=     -392.5414671609 steps=  519 RMS= 0.96111E-03 Markov E=    -406.1519879     t=   439416.7
Qu     109820 E=     -402.8462521110 steps=  397 RMS= 0.96471E-03 Markov E=    -406.1519879     t=   439417.8
Qu     109821 E=     -394.8954624799 steps=  431 RMS= 0.97967E-03 Markov E=    -406.1519879     t=   439419.0
Qu     109822 E=     -402.8462566985 steps=  406 RMS= 0.92516E-03 Markov E=    -406.1519879     t=   439420.2
Qu     109823 E=     -396.4545311668 steps=  430 RMS= 0.97836E-03 Markov E=    -406.1519879     t=   439421.4
Qu     109824 E=     -406.1519575869 steps=  325 RMS= 0.84151E-03 Markov E=    -406.1519879     t=   439422.2
Qu     109825 E=     -391.6408801550 steps=  637 RMS= 0.76363E-03 Markov E=    -406.1519576     t=   439424.3
Qu     109826 E=     -388.6115624824 steps=  990 RMS= 0.73175E-03 Markov E=    -406.1519576     t=   439427.9
Qu     109827 E=     -406.1519650806 steps=  319 RMS= 0.83118E-03 Markov E=    -406.1519576     t=   439428.7
Qu     109828 E=     -398.5709933216 steps=  707 RMS= 0.80218E-03 Markov E=    -406.1519651     t=   439431.1
Qu     109829 E=     -406.1519934602 steps=  425 RMS= 0.99831E-03 Markov E=    -406.1519651     t=   439432.3
Qu     109830 E=     -392.2270114560 steps=  855 RMS= 0.43166E-03 Markov E=    -406.1519935     t=   439435.3
Qu     109831 E=     -402.8462580829 steps=  766 RMS= 0.64029E-03 Markov E=    -406.1519935     t=   439438.0
Qu     109832 E=     -384.9061112923 steps=  524 RMS= 0.92948E-03 Markov E=    -406.1519935     t=   439439.6
Qu     109833 E=     -388.2421679875 steps=  587 RMS= 0.96105E-03 Markov E=    -406.1519935     t=   439441.5
Qu     109834 E=     -406.1519816764 steps=  303 RMS= 0.84271E-03 Markov E=    -406.1519935     t=   439442.3
Qu     109835 E=     -406.1519921417 steps=  353 RMS= 0.92224E-03 Markov E=    -406.1519817     t=   439443.2
Qu     109836 E=     -403.8689198071 steps=  967 RMS= 0.76914E-03 Markov E=    -406.1519921     t=   439446.8
Qu     109837 E=     -406.1519735136 steps=  331 RMS= 0.92744E-03 Markov E=    -406.1519921     t=   439447.7
Qu     109838 E=     -406.0211700114 steps= 1048 RMS= 0.95996E-03 Markov E=    -406.1519735     t=   439451.6
Qu     109839 E=     -396.2732170033 steps=  494 RMS= 0.93591E-03 Markov E=    -406.0211700     t=   439453.1
Qu     109840 E=     -401.1676867955 steps=  580 RMS= 0.78856E-03 Markov E=    -406.0211700     t=   439454.9
Qu     109841 E=     -402.8462416339 steps=  504 RMS= 0.97455E-03 Markov E=    -406.0211700     t=   439456.5
Qu     109842 E=     -406.0211706393 steps=  461 RMS= 0.89546E-03 Markov E=    -406.0211700     t=   439457.8
Qu     109843 E=     -387.1269292866 steps=  721 RMS= 0.94396E-03 Markov E=    -406.0211706     t=   439460.2
Qu     109844 E=     -391.3722554680 steps=  592 RMS= 0.98252E-03 Markov E=    -406.0211706     t=   439462.1
Qu     109845 E=     -402.8462567562 steps=  513 RMS= 0.88089E-03 Markov E=    -406.0211706     t=   439463.7
Qu     109846 E=     -404.5979293544 steps=  461 RMS= 0.93634E-03 Markov E=    -406.0211706     t=   439465.0
Qu     109847 E=     -389.7750720838 steps=  779 RMS= 0.88773E-03 Markov E=    -406.0211706     t=   439467.6
Qu     109848 E=     -406.0423244135 steps=  813 RMS= 0.93767E-03 Markov E=    -406.0211706     t=   439470.5
Qu     109849 E=     -400.6090503096 steps=  534 RMS= 0.96332E-03 Markov E=    -406.0423244     t=   439472.1
Qu     109850 E=     -402.7186947721 steps=  466 RMS= 0.93413E-03 Markov E=    -406.0423244     t=   439473.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     109851 E=     -402.8462460808 steps=  406 RMS= 0.98770E-03 Markov E=    -406.0423244     t=   439474.5
Qu     109852 E=     -388.6342991212 steps=  621 RMS= 0.98037E-03 Markov E=    -406.0423244     t=   439476.6
Qu     109853 E=     -390.6721335398 steps=  667 RMS= 0.96364E-03 Markov E=    -406.0423244     t=   439478.8
Qu     109854 E=     -385.7523404877 steps=  758 RMS= 0.98663E-03 Markov E=    -406.0423244     t=   439481.4
Qu     109855 E=     -401.0556559523 steps=  502 RMS= 0.93393E-03 Markov E=    -406.0423244     t=   439482.9
Qu     109856 E=     -406.0211752812 steps=  375 RMS= 0.86726E-03 Markov E=    -406.0423244     t=   439484.0
WARNING - Quench  109857  did not converge
Qu     109857 E=  1644848.2039201870 steps=10000 RMS= 0.10620     Markov E=    -406.0211753     t=   439528.2
Qu     109858 E=     3279.5763883355 steps=  802 RMS= 0.96527E-03 Markov E=    -406.0211753     t=   439531.0
Qu     109859 E=     -402.8462624958 steps=  418 RMS= 0.56820E-03 Markov E=    -406.0211753     t=   439532.2
Qu     109860 E=     -401.0556274747 steps=  391 RMS= 0.97122E-03 Markov E=    -406.0211753     t=   439533.3
Qu     109861 E=     -407.4176442203 steps=  366 RMS= 0.95935E-03 Markov E=    -406.0211753     t=   439534.2
Qu     109862 E=     -385.5338345748 steps=  458 RMS= 0.90440E-03 Markov E=    -407.4176442     t=   439535.5
Qu     109863 E=     -384.9284821872 steps=  725 RMS= 0.68921E-03 Markov E=    -407.4176442     t=   439538.0
Qu     109864 E=     -407.4176629268 steps=  471 RMS= 0.89455E-03 Markov E=    -407.4176442     t=   439539.3
Qu     109865 E=     -407.2100411945 steps=  444 RMS= 0.75338E-03 Markov E=    -407.4176629     t=   439540.6
Qu     109866 E=     -399.7271849759 steps=  507 RMS= 0.88440E-03 Markov E=    -407.2100412     t=   439542.2
Qu     109867 E=     -407.2100270671 steps=  347 RMS= 0.90524E-03 Markov E=    -407.2100412     t=   439543.1
Qu     109868 E=     -389.1105778713 steps=  781 RMS= 0.79884E-03 Markov E=    -407.2100271     t=   439545.8
Qu     109869 E=     -395.7433977300 steps=  842 RMS= 0.76001E-03 Markov E=    -407.2100271     t=   439548.8
Qu     109870 E=     -390.4483247200 steps=  821 RMS= 0.81992E-03 Markov E=    -407.2100271     t=   439551.7
Qu     109871 E=     -403.6035883691 steps=  485 RMS= 0.87063E-03 Markov E=    -407.2100271     t=   439553.1
WARNING - Quench  109872  did not converge
Qu     109872 E=   919924.7259922957 steps=10000 RMS=  10.882     Markov E=    -407.2100271     t=   439596.6
Qu     109873 E=     -389.1106487550 steps= 1011 RMS= 0.74436E-03 Markov E=    -407.2100271     t=   439600.4
Qu     109874 E=     -388.2355191828 steps=  405 RMS= 0.98025E-03 Markov E=    -407.2100271     t=   439601.5
Qu     109875 E=     -403.6035887050 steps=  783 RMS= 0.61956E-03 Markov E=    -407.2100271     t=   439604.2
Qu     109876 E=     -388.9834429734 steps=  804 RMS= 0.92108E-03 Markov E=    -403.6035887     t=   439607.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109877  did not converge
Qu     109877 E=   557871.2046201513 steps= 6435 RMS= 0.89266E-02 Markov E=    -403.6035887     t=   439635.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109878  did not converge
Qu     109878 E=   609781.0353003930 steps= 8177 RMS= 0.75822E-02 Markov E=    -403.6035887     t=   439672.6
Qu     109879 E=     -403.6035880014 steps=  449 RMS= 0.90488E-03 Markov E=    -403.6035887     t=   439673.9
Qu     109880 E=     -403.6035832738 steps=  714 RMS= 0.68094E-03 Markov E=    -403.6035880     t=   439676.3
Qu     109881 E=     -403.6035841620 steps=  446 RMS= 0.97745E-03 Markov E=    -403.6035833     t=   439677.6
WARNING - Quench  109882  did not converge
Qu     109882 E=   942168.2813525627 steps=10000 RMS=  1.6135     Markov E=    -403.6035842     t=   439722.4
Qu     109883 E=     -401.9258313822 steps=  599 RMS= 0.82169E-03 Markov E=    -403.6035842     t=   439724.3
Qu     109884 E=     -403.6035850077 steps=  286 RMS= 0.93781E-03 Markov E=    -403.6035842     t=   439725.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109885  did not converge
Qu     109885 E=   563064.8043734869 steps= 6383 RMS= 0.31932E-02 Markov E=    -403.6035850     t=   439753.6
Qu     109886 E=     -403.6035848005 steps=  646 RMS= 0.84085E-03 Markov E=    -403.6035850     t=   439755.8
Qu     109887 E=     -401.2661016195 steps=  675 RMS= 0.82487E-03 Markov E=    -403.6035848     t=   439758.0
Qu     109888 E=     -381.8182885124 steps=  464 RMS= 0.94493E-03 Markov E=    -403.6035848     t=   439759.3
Qu     109889 E=     -403.6035604344 steps=  438 RMS= 0.88897E-03 Markov E=    -403.6035848     t=   439760.6
Qu     109890 E=     -387.2905842943 steps=  710 RMS= 0.88481E-03 Markov E=    -403.6035604     t=   439763.0
Qu     109891 E=     -403.6035727131 steps=  371 RMS= 0.97453E-03 Markov E=    -403.6035604     t=   439764.0
Qu     109892 E=     -403.6035820176 steps=  612 RMS= 0.93607E-03 Markov E=    -403.6035727     t=   439766.0
Qu     109893 E=     -401.9268990089 steps=  906 RMS= 0.77296E-03 Markov E=    -403.6035820     t=   439769.2
WARNING - Quench  109894  did not converge
Qu     109894 E=   971907.4388529739 steps=10000 RMS= 0.10149     Markov E=    -401.9268990     t=   439813.4
Qu     109895 E=     -401.9266473736 steps=  705 RMS= 0.96135E-03 Markov E=    -401.9268990     t=   439815.8
Qu     109896 E=     -391.5536401849 steps=  800 RMS= 0.94067E-03 Markov E=    -401.9266474     t=   439818.6
Qu     109897 E=     -401.9258472677 steps=  396 RMS= 0.62431E-03 Markov E=    -401.9266474     t=   439819.7
Qu     109898 E=     -394.3881171812 steps=  454 RMS= 0.94301E-03 Markov E=    -401.9258473     t=   439821.0
Qu     109899 E=     -401.9258367036 steps=  544 RMS= 0.77372E-03 Markov E=    -401.9258473     t=   439822.7
Qu     109900 E=     -400.2673957789 steps=  411 RMS= 0.86136E-03 Markov E=    -401.9258367     t=   439823.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     109901 E=     -387.7793828029 steps=  848 RMS= 0.90103E-03 Markov E=    -401.9258367     t=   439826.8
Qu     109902 E=     -399.3412665985 steps=  390 RMS= 0.92474E-03 Markov E=    -401.9258367     t=   439827.8
Qu     109903 E=     -391.2524051362 steps=  375 RMS= 0.86372E-03 Markov E=    -399.3412666     t=   439828.8
Qu     109904 E=     -401.9267796770 steps=  746 RMS= 0.88070E-03 Markov E=    -399.3412666     t=   439831.3
Qu     109905 E=     -398.5140241697 steps=  406 RMS= 0.98790E-03 Markov E=    -401.9267797     t=   439832.5
Qu     109906 E=     -401.9258358249 steps=  543 RMS= 0.98076E-03 Markov E=    -401.9267797     t=   439834.2
Qu     109907 E=     -385.2001745574 steps=  788 RMS= 0.74955E-03 Markov E=    -401.9258358     t=   439836.8
Qu     109908 E=     -395.0919109763 steps=  823 RMS= 0.88914E-03 Markov E=    -401.9258358     t=   439839.8
Qu     109909 E=     -398.3129661506 steps=  352 RMS= 0.90075E-03 Markov E=    -401.9258358     t=   439840.7
Qu     109910 E=     -401.9258444642 steps=  561 RMS= 0.99989E-03 Markov E=    -401.9258358     t=   439842.5
Qu     109911 E=     -397.3352648586 steps=  429 RMS= 0.43385E-03 Markov E=    -401.9258445     t=   439843.7
Qu     109912 E=     -401.9258376949 steps=  380 RMS= 0.90132E-03 Markov E=    -401.9258445     t=   439844.7
Qu     109913 E=     -405.5713810035 steps=  551 RMS= 0.92959E-03 Markov E=    -401.9258377     t=   439846.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109914  did not converge
Qu     109914 E=   557881.8808801395 steps= 9054 RMS= 0.24994E-02 Markov E=    -405.5713810     t=   439887.1
Qu     109915 E=     -401.9270401942 steps=  745 RMS= 0.72064E-03 Markov E=    -405.5713810     t=   439889.7
Qu     109916 E=     -395.8991269713 steps=  565 RMS= 0.99513E-03 Markov E=    -405.5713810     t=   439891.5
Qu     109917 E=     -405.5701457968 steps=  344 RMS= 0.84148E-03 Markov E=    -405.5713810     t=   439892.4
Qu     109918 E=     -405.5701768744 steps=  390 RMS= 0.93099E-03 Markov E=    -405.5701458     t=   439893.4
Qu     109919 E=     -405.8426303667 steps=  424 RMS= 0.86077E-03 Markov E=    -405.5701769     t=   439894.6
Qu     109920 E=     -384.2202911666 steps=  556 RMS= 0.88000E-03 Markov E=    -405.8426304     t=   439896.3
Qu     109921 E=     -401.7306634907 steps=  411 RMS= 0.89497E-03 Markov E=    -405.8426304     t=   439897.5
Qu     109922 E=     -402.4689366639 steps=  383 RMS= 0.96503E-03 Markov E=    -405.8426304     t=   439898.5
Qu     109923 E=     -401.7305853366 steps=  555 RMS= 0.72439E-03 Markov E=    -405.8426304     t=   439900.2
Qu     109924 E=     -405.8426136578 steps=  346 RMS= 0.95038E-03 Markov E=    -405.8426304     t=   439901.1
Qu     109925 E=     -392.2354164940 steps=  569 RMS= 0.87636E-03 Markov E=    -405.8426137     t=   439902.9
Qu     109926 E=     -401.7306727571 steps=  540 RMS= 0.83709E-03 Markov E=    -405.8426137     t=   439904.6
Qu     109927 E=     -401.7306880825 steps=  453 RMS= 0.97336E-03 Markov E=    -405.8426137     t=   439905.9
Qu     109928 E=     -405.8426681080 steps=  486 RMS= 0.78045E-03 Markov E=    -405.8426137     t=   439907.3
Qu     109929 E=     -405.8426571668 steps=  378 RMS= 0.71158E-03 Markov E=    -405.8426681     t=   439908.4
Qu     109930 E=     -389.0736190174 steps=  444 RMS= 0.76465E-03 Markov E=    -405.8426572     t=   439909.6
Qu     109931 E=     -395.7477796398 steps=  526 RMS= 0.97138E-03 Markov E=    -405.8426572     t=   439911.3
Qu     109932 E=     -405.8426520038 steps=  403 RMS= 0.97649E-03 Markov E=    -405.8426572     t=   439912.4
Qu     109933 E=     -395.8686305280 steps=  433 RMS= 0.97944E-03 Markov E=    -405.8426520     t=   439913.6
Qu     109934 E=     -391.6028585858 steps=  612 RMS= 0.98787E-03 Markov E=    -405.8426520     t=   439915.6
Qu     109935 E=     -405.4382300450 steps=  640 RMS= 0.90248E-03 Markov E=    -405.8426520     t=   439917.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109936  did not converge
Qu     109936 E=   557868.9952960538 steps= 4397 RMS= 0.40227E-02 Markov E=    -405.4382300     t=   439937.2
Qu     109937 E=     -405.4382075505 steps=  373 RMS= 0.88103E-03 Markov E=    -405.4382300     t=   439938.2
Qu     109938 E=     -405.8426500804 steps=  507 RMS= 0.99524E-03 Markov E=    -405.4382076     t=   439939.8
Qu     109939 E=     -401.7306807668 steps=  487 RMS= 0.88397E-03 Markov E=    -405.8426501     t=   439941.2
Qu     109940 E=     -401.7382712776 steps=  628 RMS= 0.92543E-03 Markov E=    -405.8426501     t=   439943.3
Qu     109941 E=     -391.9436246684 steps=  526 RMS= 0.89752E-03 Markov E=    -405.8426501     t=   439944.9
Qu     109942 E=     -407.4176376847 steps=  331 RMS= 0.92753E-03 Markov E=    -405.8426501     t=   439945.7
Qu     109943 E=     -403.3982076756 steps=  470 RMS= 0.92153E-03 Markov E=    -407.4176377     t=   439947.1
Qu     109944 E=     -389.0598688130 steps=  512 RMS= 0.85570E-03 Markov E=    -407.4176377     t=   439948.7
Qu     109945 E=     -407.4175874426 steps=  306 RMS= 0.99708E-03 Markov E=    -407.4176377     t=   439949.4
Qu     109946 E=     -379.6199233587 steps=  431 RMS= 0.94615E-03 Markov E=    -407.4175874     t=   439950.6
Qu     109947 E=     -407.4176541564 steps=  363 RMS= 0.89938E-03 Markov E=    -407.4175874     t=   439951.5
Qu     109948 E=     2976.8177048709 steps=  624 RMS= 0.96844E-03 Markov E=    -407.4176542     t=   439953.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109949  did not converge
Qu     109949 E=   407355.4699214746 steps= 3613 RMS= 0.21448E-02 Markov E=    -407.4176542     t=   439969.7
Qu     109950 E=     -407.4177174440 steps=  585 RMS= 0.98865E-03 Markov E=    -407.4176542     t=   439971.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     109951 E=     -401.2581110797 steps=  527 RMS= 0.98701E-03 Markov E=    -407.4177174     t=   439973.2
Qu     109952 E=     -407.4176612690 steps=  343 RMS= 0.81016E-03 Markov E=    -407.4177174     t=   439974.1
Qu     109953 E=     -407.4176509671 steps=  384 RMS= 0.94947E-03 Markov E=    -407.4176613     t=   439975.1
Qu     109954 E=     -407.4176185267 steps=  347 RMS= 0.80994E-03 Markov E=    -407.4176510     t=   439976.0
Qu     109955 E=     -389.0324748179 steps=  453 RMS= 0.86727E-03 Markov E=    -407.4176185     t=   439977.3
Qu     109956 E=     -393.0893959815 steps=  481 RMS= 0.78102E-03 Markov E=    -407.4176185     t=   439978.7
Qu     109957 E=     -389.5559905939 steps=  680 RMS= 0.93634E-03 Markov E=    -407.4176185     t=   439980.9
Qu     109958 E=     -407.4176371904 steps=  335 RMS= 0.95868E-03 Markov E=    -407.4176185     t=   439981.8
WARNING - Quench  109959  did not converge
Qu     109959 E=  1644867.0235706050 steps=10000 RMS= 0.29361     Markov E=    -407.4176372     t=   440026.2
Qu     109960 E=     -407.4176463822 steps=  314 RMS= 0.87328E-03 Markov E=    -407.4176372     t=   440027.0
Qu     109961 E=     -406.4880674601 steps=  512 RMS= 0.90269E-03 Markov E=    -407.4176464     t=   440028.5
Qu     109962 E=     -395.4941767539 steps=  773 RMS= 0.98669E-03 Markov E=    -407.4176464     t=   440031.0
Qu     109963 E=     -389.8692116713 steps=  643 RMS= 0.98402E-03 Markov E=    -407.4176464     t=   440033.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109964  did not converge
Qu     109964 E=   418576.1742412159 steps= 6782 RMS= 0.33509E-02 Markov E=    -407.4176464     t=   440064.0
Qu     109965 E=     -389.7943314404 steps=  638 RMS= 0.89580E-03 Markov E=    -407.4176464     t=   440066.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109966  did not converge
Qu     109966 E=     -393.2543061113 steps=  994 RMS= 0.92377E-02 Markov E=    -407.4176464     t=   440069.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109967  did not converge
Qu     109967 E=     -394.2545576088 steps=  985 RMS= 0.80446E+06 Markov E=    -407.4176464     t=   440073.4
Qu     109968 E=     -403.4387915842 steps=  712 RMS= 0.75344E-03 Markov E=    -407.4176464     t=   440075.8
Qu     109969 E=     -397.4000020396 steps=  488 RMS= 0.89929E-03 Markov E=    -407.4176464     t=   440077.3
Qu     109970 E=     -385.7907421757 steps=  496 RMS= 0.99867E-03 Markov E=    -407.4176464     t=   440078.7
Qu     109971 E=     -404.0861836780 steps=  374 RMS= 0.89408E-03 Markov E=    -407.4176464     t=   440079.7
Qu     109972 E=     -403.4387868539 steps=  572 RMS= 0.94743E-03 Markov E=    -407.4176464     t=   440081.5
Qu     109973 E=     -393.7048149938 steps=  442 RMS= 0.76731E-03 Markov E=    -407.4176464     t=   440082.8
Qu     109974 E=     -387.9034327292 steps=  374 RMS= 0.96019E-03 Markov E=    -407.4176464     t=   440083.8
Qu     109975 E=     -399.1363175515 steps= 1148 RMS= 0.97501E-03 Markov E=    -407.4176464     t=   440088.2
Qu     109976 E=     -396.6828625026 steps=  481 RMS= 0.70796E-03 Markov E=    -407.4176464     t=   440089.6
Qu     109977 E=     -407.4176564768 steps=  359 RMS= 0.84658E-03 Markov E=    -407.4176464     t=   440090.6
Qu     109978 E=     -400.0624844161 steps=  769 RMS= 0.77624E-03 Markov E=    -407.4176565     t=   440093.1
Qu     109979 E=     -406.8030039311 steps=  427 RMS= 0.99350E-03 Markov E=    -407.4176565     t=   440094.3
Qu     109980 E=     -389.1813025133 steps=  415 RMS= 0.95194E-03 Markov E=    -407.4176565     t=   440095.4
Qu     109981 E=   147669.9200374412 steps= 4099 RMS= 0.84928E-03 Markov E=    -407.4176565     t=   440113.1
Qu     109982 E=     -403.4387764236 steps=  423 RMS= 0.95924E-03 Markov E=    -407.4176565     t=   440114.3
Qu     109983 E=     -400.2347252787 steps=  819 RMS= 0.89711E-03 Markov E=    -407.4176565     t=   440117.2
Qu     109984 E=     -407.4176502452 steps=  342 RMS= 0.77394E-03 Markov E=    -407.4176565     t=   440118.1
Qu     109985 E=     -398.3551275742 steps=  561 RMS= 0.98971E-03 Markov E=    -407.4176502     t=   440119.9
Qu     109986 E=     -403.4387259725 steps=  429 RMS= 0.98939E-03 Markov E=    -407.4176502     t=   440121.1
Qu     109987 E=     -392.2331291974 steps=  550 RMS= 0.92419E-03 Markov E=    -407.4176502     t=   440122.8
Qu     109988 E=     -390.3780511979 steps=  785 RMS= 0.65955E-03 Markov E=    -407.4176502     t=   440125.4
Qu     109989 E=     -403.4387902802 steps=  636 RMS= 0.96847E-03 Markov E=    -407.4176502     t=   440127.5
Qu     109990 E=     -407.4176657533 steps=  644 RMS= 0.84555E-03 Markov E=    -407.4176502     t=   440129.7
Qu     109991 E=     -396.6362441125 steps=  541 RMS= 0.89548E-03 Markov E=    -407.4176658     t=   440131.3
Qu     109992 E=   147671.2818131613 steps= 3965 RMS= 0.96324E-03 Markov E=    -407.4176658     t=   440148.5
Qu     109993 E=     -406.4880679373 steps=  672 RMS= 0.96674E-03 Markov E=    -407.4176658     t=   440150.8
Qu     109994 E=     -389.6784285727 steps=  690 RMS= 0.67993E-03 Markov E=    -407.4176658     t=   440153.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  109995  did not converge
Qu     109995 E=   418152.9399556489 steps= 5540 RMS= 0.19345E-02 Markov E=    -407.4176658     t=   440177.7
Qu     109996 E=     -407.4176076904 steps=  398 RMS= 0.95562E-03 Markov E=    -407.4176658     t=   440178.8
Qu     109997 E=     -384.1412304875 steps=  739 RMS= 0.83481E-03 Markov E=    -407.4176077     t=   440181.3
Qu     109998 E=     -403.4387768969 steps=  457 RMS= 0.88502E-03 Markov E=    -407.4176077     t=   440182.6
Qu     109999 E=     -403.4387742691 steps=  576 RMS= 0.96600E-03 Markov E=    -407.4176077     t=   440184.5
Qu     110000 E=     -399.8905225180 steps=  540 RMS= 0.86323E-03 Markov E=    -407.4176077     t=   440186.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     110001 E=     -385.7925882570 steps=  610 RMS= 0.84914E-03 Markov E=    -407.4176077     t=   440188.1
Qu     110002 E=     -403.4387757322 steps=  544 RMS= 0.96028E-03 Markov E=    -407.4176077     t=   440189.8
Qu     110003 E=     -396.2742330852 steps=  715 RMS= 0.96901E-03 Markov E=    -407.4176077     t=   440192.2
Qu     110004 E=     -401.2581388926 steps=  475 RMS= 0.94484E-03 Markov E=    -407.4176077     t=   440193.7
Qu     110005 E=     -397.5348003990 steps=  583 RMS= 0.97494E-03 Markov E=    -407.4176077     t=   440195.5
Qu     110006 E=     -381.9855112818 steps=  851 RMS= 0.87064E-03 Markov E=    -407.4176077     t=   440198.5
Qu     110007 E=     -407.4176512826 steps=  326 RMS= 0.94453E-03 Markov E=    -407.4176077     t=   440199.3
Qu     110008 E=     -386.6102528656 steps=  771 RMS= 0.91216E-03 Markov E=    -407.4176513     t=   440202.0
Qu     110009 E=     -403.4447253773 steps=  551 RMS= 0.82141E-03 Markov E=    -407.4176513     t=   440203.8
Qu     110010 E=     -393.3023396920 steps=  819 RMS= 0.99036E-03 Markov E=    -407.4176513     t=   440206.7
Qu     110011 E=     -401.2581027998 steps=  469 RMS= 0.81464E-03 Markov E=    -407.4176513     t=   440208.1
Qu     110012 E=     -403.4463336193 steps=  837 RMS= 0.97892E-03 Markov E=    -407.4176513     t=   440211.1
Qu     110013 E=     -406.4880776429 steps=  431 RMS= 0.84628E-03 Markov E=    -407.4176513     t=   440212.3
Qu     110014 E=     -388.4809499782 steps=  485 RMS= 0.73315E-03 Markov E=    -407.4176513     t=   440213.7
Qu     110015 E=     -390.3770156123 steps=  501 RMS= 0.81124E-03 Markov E=    -407.4176513     t=   440215.2
Qu     110016 E=     -403.4387940494 steps=  487 RMS= 0.90955E-03 Markov E=    -407.4176513     t=   440216.7
Qu     110017 E=     -402.5676687190 steps=  635 RMS= 0.87708E-03 Markov E=    -407.4176513     t=   440218.7
Qu     110018 E=     -407.0776202013 steps=  716 RMS= 0.98595E-03 Markov E=    -407.4176513     t=   440221.2
Qu     110019 E=     -407.0776243893 steps=  561 RMS= 0.98499E-03 Markov E=    -407.0776202     t=   440223.0
Qu     110020 E=     -398.5118415724 steps=  741 RMS= 0.91586E-03 Markov E=    -407.0776244     t=   440225.6
Qu     110021 E=     -402.5066665495 steps=  578 RMS= 0.96325E-03 Markov E=    -407.0776244     t=   440227.4
Qu     110022 E=     -402.5050165339 steps=  399 RMS= 0.73184E-03 Markov E=    -407.0776244     t=   440228.5
Qu     110023 E=     -388.3175782524 steps=  856 RMS= 0.84408E-03 Markov E=    -407.0776244     t=   440231.5
Qu     110024 E=     -407.0776202969 steps=  300 RMS= 0.93864E-03 Markov E=    -407.0776244     t=   440232.2
Qu     110025 E=   147673.8833026437 steps= 4654 RMS= 0.80560E-03 Markov E=    -407.0776203     t=   440252.6
Qu     110026 E=     -407.0776106024 steps=  387 RMS= 0.85561E-03 Markov E=    -407.0776203     t=   440253.6
Qu     110027 E=     -407.4176502095 steps=  359 RMS= 0.97706E-03 Markov E=    -407.0776106     t=   440254.6
Qu     110028 E=     -403.6139274635 steps=  496 RMS= 0.96871E-03 Markov E=    -407.4176502     t=   440256.1
Qu     110029 E=     -391.0204801359 steps=  507 RMS= 0.98743E-03 Markov E=    -407.4176502     t=   440257.6
Qu     110030 E=     -399.7354833407 steps=  554 RMS= 0.96073E-03 Markov E=    -407.4176502     t=   440259.4
Qu     110031 E=     -399.2035952518 steps=  436 RMS= 0.90422E-03 Markov E=    -399.7354833     t=   440260.6
Qu     110032 E=     -399.0920850197 steps=  730 RMS= 0.68819E-03 Markov E=    -399.2035953     t=   440263.1
Qu     110033 E=     -399.2493838990 steps=  685 RMS= 0.95440E-03 Markov E=    -399.0920850     t=   440265.3
Qu     110034 E=     -399.2036005102 steps=  744 RMS= 0.79363E-03 Markov E=    -399.2493839     t=   440267.9
Qu     110035 E=     -390.2738234223 steps=  455 RMS= 0.95770E-03 Markov E=    -399.2036005     t=   440269.2
Qu     110036 E=     -400.1720608331 steps=  535 RMS= 0.96483E-03 Markov E=    -399.2036005     t=   440270.9
Qu     110037 E=     -395.4822871159 steps=  398 RMS= 0.80767E-03 Markov E=    -400.1720608     t=   440272.0
Qu     110038 E=     -393.2954863868 steps=  414 RMS= 0.94405E-03 Markov E=    -400.1720608     t=   440273.1
Qu     110039 E=     -391.1055521124 steps=  768 RMS= 0.90324E-03 Markov E=    -400.1720608     t=   440275.6
Qu     110040 E=     -397.1447841999 steps=  383 RMS= 0.98858E-03 Markov E=    -400.1720608     t=   440276.7
Qu     110041 E=     -392.5703103837 steps=  635 RMS= 0.76109E-03 Markov E=    -400.1720608     t=   440278.7
Qu     110042 E=     -393.6071045866 steps=  535 RMS= 0.98038E-03 Markov E=    -400.1720608     t=   440280.4
Qu     110043 E=     -397.2296601595 steps=  411 RMS= 0.68155E-03 Markov E=    -400.1720608     t=   440281.5
Qu     110044 E=     -377.1173347003 steps=  921 RMS= 0.91367E-03 Markov E=    -400.1720608     t=   440284.8
Qu     110045 E=     -400.1720318723 steps=  332 RMS= 0.93505E-03 Markov E=    -400.1720608     t=   440285.6
Qu     110046 E=     -400.1720476160 steps=  325 RMS= 0.88139E-03 Markov E=    -400.1720319     t=   440286.4
Qu     110047 E=     -387.5090063150 steps=  382 RMS= 0.95038E-03 Markov E=    -400.1720476     t=   440287.5
Qu     110048 E=     -399.2631546427 steps=  608 RMS= 0.66867E-03 Markov E=    -400.1720476     t=   440289.5
Qu     110049 E=     -400.3092714030 steps=  390 RMS= 0.93861E-03 Markov E=    -399.2631546     t=   440290.5
Qu     110050 E=     -395.8492886403 steps=  851 RMS= 0.66620E-03 Markov E=    -400.3092714     t=   440293.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     110051 E=     -395.4999955522 steps= 1248 RMS= 0.94416E-03 Markov E=    -400.3092714     t=   440298.0
Qu     110052 E=     -397.6274708736 steps=  532 RMS= 0.85299E-03 Markov E=    -400.3092714     t=   440299.7
Qu     110053 E=     -400.3092971873 steps=  449 RMS= 0.99213E-03 Markov E=    -400.3092714     t=   440301.0
Qu     110054 E=     -397.6545957671 steps=  737 RMS= 0.80921E-03 Markov E=    -400.3092972     t=   440303.5
Qu     110055 E=     -399.4952631931 steps=  797 RMS= 0.63889E-03 Markov E=    -400.3092972     t=   440306.2
Qu     110056 E=     -397.6882012530 steps=  467 RMS= 0.98475E-03 Markov E=    -400.3092972     t=   440307.6
Qu     110057 E=     -398.4187758632 steps=  402 RMS= 0.91156E-03 Markov E=    -400.3092972     t=   440308.7
Qu     110058 E=     3292.0522843488 steps=  994 RMS= 0.89231E-03 Markov E=    -398.4187759     t=   440312.2
Qu     110059 E=     -390.7049162622 steps=  669 RMS= 0.75937E-03 Markov E=    -398.4187759     t=   440314.5
Qu     110060 E=     -398.4187490827 steps=  306 RMS= 0.97580E-03 Markov E=    -398.4187759     t=   440315.2
Qu     110061 E=     -393.5681078172 steps=  563 RMS= 0.89458E-03 Markov E=    -398.4187491     t=   440317.0
Qu     110062 E=     -384.1633648082 steps=  709 RMS= 0.90872E-03 Markov E=    -398.4187491     t=   440319.4
Qu     110063 E=     3270.1229874487 steps=  622 RMS= 0.72243E-03 Markov E=    -398.4187491     t=   440321.5
Qu     110064 E=     -399.1698257230 steps=  413 RMS= 0.92928E-03 Markov E=    -398.4187491     t=   440322.6
Qu     110065 E=     -393.7555850194 steps=  777 RMS= 0.83573E-03 Markov E=    -399.1698257     t=   440325.4
Qu     110066 E=     -400.3390716598 steps=  372 RMS= 0.88358E-03 Markov E=    -399.1698257     t=   440326.3
Qu     110067 E=     -396.0151287741 steps=  453 RMS= 0.97029E-03 Markov E=    -400.3390717     t=   440327.6
Qu     110068 E=     -400.3390582266 steps=  297 RMS= 0.95149E-03 Markov E=    -400.3390717     t=   440328.4
Qu     110069 E=     -400.3390797555 steps=  461 RMS= 0.89548E-03 Markov E=    -400.3390582     t=   440329.7
Qu     110070 E=     -397.1703209674 steps=  403 RMS= 0.98106E-03 Markov E=    -400.3390798     t=   440330.8
Qu     110071 E=     -399.7035217585 steps=  433 RMS= 0.97509E-03 Markov E=    -400.3390798     t=   440332.0
Qu     110072 E=     -393.3497606745 steps=  622 RMS= 0.86910E-03 Markov E=    -400.3390798     t=   440334.0
Qu     110073 E=     -400.0004965446 steps=  355 RMS= 0.98385E-03 Markov E=    -400.3390798     t=   440334.9
Qu     110074 E=     -400.2093107807 steps=  651 RMS= 0.91739E-03 Markov E=    -400.3390798     t=   440337.1
Qu     110075 E=     -400.2092779926 steps=  327 RMS= 0.99782E-03 Markov E=    -400.2093108     t=   440337.9
Qu     110076 E=     -396.6634732923 steps=  694 RMS= 0.66961E-03 Markov E=    -400.2092780     t=   440340.2
Qu     110077 E=     -389.8240519575 steps=  421 RMS= 0.88005E-03 Markov E=    -400.2092780     t=   440341.4
Qu     110078 E=     -398.9231524332 steps=  786 RMS= 0.99898E-03 Markov E=    -400.2092780     t=   440344.2
Qu     110079 E=     -397.5450884130 steps=  511 RMS= 0.60732E-03 Markov E=    -398.9231524     t=   440345.7
Qu     110080 E=     -385.7069345546 steps=  623 RMS= 0.92480E-03 Markov E=    -397.5450884     t=   440347.7
Qu     110081 E=     -397.5393527136 steps=  515 RMS= 0.96786E-03 Markov E=    -397.5450884     t=   440349.3
Qu     110082 E=     -369.4219434068 steps=  738 RMS= 0.88584E-03 Markov E=    -397.5393527     t=   440351.8
Qu     110083 E=     -391.9212778051 steps=  839 RMS= 0.79298E-03 Markov E=    -397.5393527     t=   440354.8
Qu     110084 E=     -397.3320898095 steps=  759 RMS= 0.81161E-03 Markov E=    -397.5393527     t=   440357.3
Qu     110085 E=     -397.5393108729 steps=  315 RMS= 0.98323E-03 Markov E=    -397.3320898     t=   440358.1
Qu     110086 E=     -393.1880057573 steps=  461 RMS= 0.78989E-03 Markov E=    -397.5393109     t=   440359.5
Qu     110087 E=     -363.6563841564 steps=  617 RMS= 0.92319E-03 Markov E=    -397.5393109     t=   440361.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110088  did not converge
Qu     110088 E=   418584.7478584257 steps= 6831 RMS= 0.34221E-02 Markov E=    -397.5393109     t=   440392.1
Qu     110089 E=     -392.9253013155 steps=  677 RMS= 0.96332E-03 Markov E=    -397.5393109     t=   440394.3
Qu     110090 E=     -390.5799760433 steps=  628 RMS= 0.92705E-03 Markov E=    -397.5393109     t=   440396.4
Qu     110091 E=     -396.1235105678 steps=  476 RMS= 0.97186E-03 Markov E=    -397.5393109     t=   440397.8
Qu     110092 E=     -397.5393608475 steps=  494 RMS= 0.72278E-03 Markov E=    -396.1235106     t=   440399.3
Qu     110093 E=     -397.5393733146 steps=  497 RMS= 0.81567E-03 Markov E=    -397.5393608     t=   440400.8
Qu     110094 E=     -397.5393176250 steps=  355 RMS= 0.84461E-03 Markov E=    -397.5393733     t=   440401.7
Qu     110095 E=     -397.6285541750 steps=  837 RMS= 0.70740E-03 Markov E=    -397.5393176     t=   440404.7
Qu     110096 E=     -396.1640711539 steps= 1077 RMS= 0.84369E-03 Markov E=    -397.6285542     t=   440408.7
Qu     110097 E=     -397.5393542504 steps=  412 RMS= 0.84649E-03 Markov E=    -397.6285542     t=   440409.8
Qu     110098 E=     -383.7164578330 steps=  699 RMS= 0.82927E-03 Markov E=    -397.5393543     t=   440412.1
Qu     110099 E=     -382.0740837611 steps=  464 RMS= 0.92362E-03 Markov E=    -397.5393543     t=   440413.5
Qu     110100 E=     -395.7291456469 steps=  731 RMS= 0.87809E-03 Markov E=    -397.5393543     t=   440416.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  110101  did not converge
Qu     110101 E=  1063717.2933171690 steps=10000 RMS= 0.57653     Markov E=    -395.7291456     t=   440459.8
Qu     110102 E=     -393.1879809422 steps=  510 RMS= 0.98539E-03 Markov E=    -395.7291456     t=   440461.3
Qu     110103 E=     -393.1880242059 steps=  382 RMS= 0.83690E-03 Markov E=    -393.1879809     t=   440462.3
Qu     110104 E=     -386.0529516195 steps=  920 RMS= 0.74067E-03 Markov E=    -393.1880242     t=   440465.7
Qu     110105 E=     -376.5026757548 steps=  707 RMS= 0.91541E-03 Markov E=    -393.1880242     t=   440468.0
Qu     110106 E=     -391.9607358528 steps=  483 RMS= 0.92187E-03 Markov E=    -393.1880242     t=   440469.4
Qu     110107 E=     -390.1779129712 steps=  554 RMS= 0.85682E-03 Markov E=    -393.1880242     t=   440471.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110108  did not converge
Qu     110108 E=   389052.7405764110 steps= 9083 RMS= 0.27120E-02 Markov E=    -393.1880242     t=   440511.5
Qu     110109 E=     -393.1879836587 steps=  335 RMS= 0.98576E-03 Markov E=    -393.1880242     t=   440512.4
Qu     110110 E=     -385.8374266661 steps=  619 RMS= 0.85600E-03 Markov E=    -393.1879837     t=   440514.4
Qu     110111 E=     -386.6603637310 steps=  786 RMS= 0.94211E-03 Markov E=    -393.1879837     t=   440517.1
Qu     110112 E=     -397.3588597845 steps=  816 RMS= 0.90335E-03 Markov E=    -393.1879837     t=   440519.9
Qu     110113 E=     -390.7863607752 steps=  830 RMS= 0.76452E-03 Markov E=    -397.3588598     t=   440522.9
Qu     110114 E=     -393.7687344835 steps=  727 RMS= 0.58589E-03 Markov E=    -397.3588598     t=   440525.4
Qu     110115 E=     -395.3505149924 steps=  528 RMS= 0.95000E-03 Markov E=    -397.3588598     t=   440527.0
Qu     110116 E=     -397.5953883917 steps=  559 RMS= 0.99833E-03 Markov E=    -397.3588598     t=   440528.8
Qu     110117 E=     -393.2114229530 steps=  372 RMS= 0.91601E-03 Markov E=    -397.5953884     t=   440529.8
Qu     110118 E=     -399.2547775596 steps=  465 RMS= 0.83643E-03 Markov E=    -397.5953884     t=   440531.1
Qu     110119 E=     -399.2547904124 steps=  479 RMS= 0.96570E-03 Markov E=    -399.2547776     t=   440532.5
Qu     110120 E=     -379.1533214553 steps=  966 RMS= 0.64803E-03 Markov E=    -399.2547904     t=   440536.0
Qu     110121 E=     -401.9894449822 steps=  637 RMS= 0.81162E-03 Markov E=    -399.2547904     t=   440538.1
Qu     110122 E=     -401.9896482303 steps=  499 RMS= 0.91086E-03 Markov E=    -401.9894450     t=   440539.6
Qu     110123 E=     -395.5398647542 steps=  913 RMS= 0.75258E-03 Markov E=    -401.9896482     t=   440542.9
Qu     110124 E=     -398.0866433487 steps=  585 RMS= 0.97019E-03 Markov E=    -401.9896482     t=   440544.8
Qu     110125 E=     -399.2547784852 steps=  417 RMS= 0.72549E-03 Markov E=    -401.9896482     t=   440546.0
Qu     110126 E=     -397.6834053914 steps=  531 RMS= 0.91172E-03 Markov E=    -401.9896482     t=   440547.6
Qu     110127 E=     -396.3659252190 steps=  577 RMS= 0.82188E-03 Markov E=    -401.9896482     t=   440549.4
Qu     110128 E=     -393.5036218580 steps=  814 RMS= 0.86711E-03 Markov E=    -401.9896482     t=   440552.3
Qu     110129 E=     -381.0866677824 steps=  782 RMS= 0.82977E-03 Markov E=    -401.9896482     t=   440554.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110130  did not converge
Qu     110130 E=   971357.0511141684 steps= 7812 RMS= 0.85959E-02 Markov E=    -401.9896482     t=   440589.0
Qu     110131 E=     -402.0023900784 steps=  832 RMS= 0.80513E-03 Markov E=    -401.9896482     t=   440591.9
Qu     110132 E=     -401.9894048703 steps=  444 RMS= 0.97278E-03 Markov E=    -402.0023901     t=   440593.2
Qu     110133 E=     -400.0680518867 steps=  759 RMS= 0.89821E-03 Markov E=    -401.9894049     t=   440595.7
Qu     110134 E=     -392.4525202486 steps=  453 RMS= 0.88148E-03 Markov E=    -400.0680519     t=   440597.0
Qu     110135 E=     -383.5865218661 steps=  881 RMS= 0.88742E-03 Markov E=    -400.0680519     t=   440600.2
Qu     110136 E=     -392.4237161672 steps=  816 RMS= 0.53058E-03 Markov E=    -400.0680519     t=   440603.0
Qu     110137 E=     -395.3400616858 steps=  684 RMS= 0.77127E-03 Markov E=    -400.0680519     t=   440605.3
Qu     110138 E=     -394.1485883623 steps=  508 RMS= 0.95125E-03 Markov E=    -400.0680519     t=   440606.8
Qu     110139 E=     -388.2445188414 steps=  659 RMS= 0.90749E-03 Markov E=    -400.0680519     t=   440609.0
Qu     110140 E=     -380.6491151259 steps=  559 RMS= 0.89508E-03 Markov E=    -400.0680519     t=   440610.8
Qu     110141 E=     -401.5671056524 steps=  685 RMS= 0.78813E-03 Markov E=    -400.0680519     t=   440613.1
Qu     110142 E=     -401.7363758081 steps=  369 RMS= 0.91682E-03 Markov E=    -401.5671057     t=   440614.0
Qu     110143 E=     -380.0422882640 steps=  748 RMS= 0.57345E-03 Markov E=    -401.7363758     t=   440616.6
Qu     110144 E=     -405.5148214839 steps=  583 RMS= 0.85557E-03 Markov E=    -401.7363758     t=   440618.4
Qu     110145 E=     -390.0034762226 steps=  771 RMS= 0.91444E-03 Markov E=    -405.5148215     t=   440621.1
Qu     110146 E=     -394.5462922998 steps=  495 RMS= 0.95293E-03 Markov E=    -405.5148215     t=   440622.5
Qu     110147 E=     -394.0600612423 steps=  903 RMS= 0.93212E-03 Markov E=    -405.5148215     t=   440625.8
Qu     110148 E=     -405.5148113174 steps=  413 RMS= 0.79244E-03 Markov E=    -405.5148215     t=   440626.9
Qu     110149 E=     -405.0408118355 steps=  430 RMS= 0.89812E-03 Markov E=    -405.5148113     t=   440628.1
Qu     110150 E=     -388.7712850248 steps=  864 RMS= 0.86431E-03 Markov E=    -405.0408118     t=   440631.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     110151 E=     -405.0408443799 steps=  428 RMS= 0.98754E-03 Markov E=    -405.0408118     t=   440632.3
Qu     110152 E=     -401.9187740498 steps=  416 RMS= 0.82321E-03 Markov E=    -405.0408444     t=   440633.4
Qu     110153 E=     -377.3376272501 steps=  672 RMS= 0.95758E-03 Markov E=    -405.0408444     t=   440635.6
Qu     110154 E=     -383.4736726824 steps=  839 RMS= 0.82389E-03 Markov E=    -405.0408444     t=   440638.6
Qu     110155 E=     -390.1902509521 steps=  554 RMS= 0.98231E-03 Markov E=    -405.0408444     t=   440640.3
Qu     110156 E=     -400.2256721921 steps=  674 RMS= 0.65424E-03 Markov E=    -405.0408444     t=   440642.6
Qu     110157 E=     -402.9381755381 steps=  464 RMS= 0.97169E-03 Markov E=    -405.0408444     t=   440643.9
Qu     110158 E=     -405.7631304994 steps=  607 RMS= 0.78775E-03 Markov E=    -405.0408444     t=   440645.8
Qu     110159 E=     -401.9187929489 steps=  576 RMS= 0.85920E-03 Markov E=    -405.7631305     t=   440647.7
Qu     110160 E=     -405.7622460215 steps=  487 RMS= 0.97754E-03 Markov E=    -405.7631305     t=   440649.1
Qu     110161 E=     -392.5319565115 steps=  653 RMS= 0.85112E-03 Markov E=    -405.7622460     t=   440651.3
Qu     110162 E=     -405.7051132365 steps=  622 RMS= 0.98773E-03 Markov E=    -405.7622460     t=   440653.3
Qu     110163 E=     -400.2514992876 steps=  787 RMS= 0.99674E-03 Markov E=    -405.7051132     t=   440656.0
Qu     110164 E=     2795.2649848305 steps=  874 RMS= 0.88256E-03 Markov E=    -405.7051132     t=   440659.1
Qu     110165 E=     -406.1055973576 steps=  526 RMS= 0.79370E-03 Markov E=    -405.7051132     t=   440660.8
Qu     110166 E=     -397.2545465654 steps=  399 RMS= 0.99565E-03 Markov E=    -406.1055974     t=   440661.8
Qu     110167 E=     -405.3856176522 steps=  316 RMS= 0.88726E-03 Markov E=    -406.1055974     t=   440662.6
Qu     110168 E=     -394.3552326407 steps=  413 RMS= 0.98170E-03 Markov E=    -406.1055974     t=   440663.8
Qu     110169 E=     -387.8289330159 steps=  530 RMS= 0.79792E-03 Markov E=    -406.1055974     t=   440665.4
Qu     110170 E=     -401.7936839989 steps=  373 RMS= 0.97845E-03 Markov E=    -406.1055974     t=   440666.4
Qu     110171 E=     -402.3801798087 steps=  637 RMS= 0.93196E-03 Markov E=    -406.1055974     t=   440668.4
Qu     110172 E=     -383.7595392048 steps=  803 RMS= 0.82761E-03 Markov E=    -406.1055974     t=   440671.2
Qu     110173 E=     -401.8841545488 steps=  449 RMS= 0.91977E-03 Markov E=    -406.1055974     t=   440672.5
Qu     110174 E=     -386.8334951681 steps=  720 RMS= 0.66817E-03 Markov E=    -406.1055974     t=   440675.0
Qu     110175 E=     -402.3923985024 steps=  828 RMS= 0.84943E-03 Markov E=    -406.1055974     t=   440677.9
Qu     110176 E=     -391.0467220284 steps=  692 RMS= 0.60886E-03 Markov E=    -406.1055974     t=   440680.2
Qu     110177 E=     -391.7685064578 steps=  764 RMS= 0.82472E-03 Markov E=    -406.1055974     t=   440682.8
Qu     110178 E=     -392.4690710191 steps=  873 RMS= 0.83922E-03 Markov E=    -406.1055974     t=   440685.8
Qu     110179 E=     -394.9342248768 steps=  472 RMS= 0.90076E-03 Markov E=    -406.1055974     t=   440687.2
Qu     110180 E=     -402.3801018273 steps=  493 RMS= 0.98820E-03 Markov E=    -406.1055974     t=   440688.7
Qu     110181 E=     -390.5060580857 steps=  474 RMS= 0.98742E-03 Markov E=    -406.1055974     t=   440690.0
Qu     110182 E=     -402.3944943480 steps=  877 RMS= 0.58662E-03 Markov E=    -406.1055974     t=   440693.0
Qu     110183 E=     -379.1046487994 steps=  770 RMS= 0.95013E-03 Markov E=    -406.1055974     t=   440695.5
Qu     110184 E=     3290.8543389112 steps=  794 RMS= 0.79399E-03 Markov E=    -406.1055974     t=   440698.2
Qu     110185 E=     -392.3372304815 steps=  912 RMS= 0.84322E-03 Markov E=    -406.1055974     t=   440701.4
Qu     110186 E=     -402.3801902133 steps=  546 RMS= 0.80107E-03 Markov E=    -406.1055974     t=   440703.1
Qu     110187 E=     -402.3801973488 steps=  370 RMS= 0.74340E-03 Markov E=    -406.1055974     t=   440704.1
WARNING - Quench  110188  did not converge
Qu     110188 E=   912847.0920279314 steps=10000 RMS= 0.18644     Markov E=    -406.1055974     t=   440747.5
Qu     110189 E=     -405.5988949137 steps=  478 RMS= 0.89567E-03 Markov E=    -406.1055974     t=   440748.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110190  did not converge
Qu     110190 E=     -389.7147177292 steps=  993 RMS= 0.94095     Markov E=    -405.5988949     t=   440752.5
Qu     110191 E=     -386.6422905622 steps=  589 RMS= 0.97901E-03 Markov E=    -405.5988949     t=   440754.4
Qu     110192 E=     -387.3675651527 steps=  677 RMS= 0.88124E-03 Markov E=    -405.5988949     t=   440756.6
Qu     110193 E=   148754.7995410790 steps= 5887 RMS= 0.71284E-03 Markov E=    -405.5988949     t=   440782.0
Qu     110194 E=     2973.2897129716 steps= 1000 RMS= 0.90949E-03 Markov E=    -405.5988949     t=   440785.7
Qu     110195 E=   148757.8875771283 steps= 4061 RMS= 0.67490E-03 Markov E=    -405.5988949     t=   440802.9
Qu     110196 E=     -397.7902910992 steps=  499 RMS= 0.80648E-03 Markov E=    -405.5988949     t=   440804.4
Qu     110197 E=     -403.5016646080 steps=  735 RMS= 0.62914E-03 Markov E=    -405.5988949     t=   440807.0
Qu     110198 E=     -397.2124303631 steps=  826 RMS= 0.53588E-03 Markov E=    -403.5016646     t=   440809.9
Qu     110199 E=     -393.1456695485 steps=  452 RMS= 0.91895E-03 Markov E=    -397.2124304     t=   440811.2
Qu     110200 E=     -397.2122810348 steps=  422 RMS= 0.94174E-03 Markov E=    -397.2124304     t=   440812.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     110201 E=     -397.5325120759 steps=  656 RMS= 0.99525E-03 Markov E=    -397.2122810     t=   440814.6
Qu     110202 E=     -384.1409197949 steps=  480 RMS= 0.95243E-03 Markov E=    -397.5325121     t=   440816.0
Qu     110203 E=     -384.9426693944 steps=  570 RMS= 0.97539E-03 Markov E=    -397.5325121     t=   440817.8
Qu     110204 E=     -390.2622036923 steps=  603 RMS= 0.98376E-03 Markov E=    -397.5325121     t=   440819.7
Qu     110205 E=     -382.6463468819 steps=  669 RMS= 0.98200E-03 Markov E=    -397.5325121     t=   440821.9
Qu     110206 E=     -398.9952174757 steps=  383 RMS= 0.88024E-03 Markov E=    -397.5325121     t=   440822.9
Qu     110207 E=     3284.1847634037 steps=  535 RMS= 0.92744E-03 Markov E=    -398.9952175     t=   440824.5
Qu     110208 E=     -398.9952235428 steps=  473 RMS= 0.75895E-03 Markov E=    -398.9952175     t=   440825.9
Qu     110209 E=     -388.3751233986 steps=  540 RMS= 0.87326E-03 Markov E=    -398.9952235     t=   440827.5
Qu     110210 E=     -398.9952338696 steps=  462 RMS= 0.86117E-03 Markov E=    -398.9952235     t=   440828.9
Qu     110211 E=     -388.7385438891 steps=  470 RMS= 0.75648E-03 Markov E=    -398.9952339     t=   440830.2
Qu     110212 E=     -398.9952311799 steps=  417 RMS= 0.92671E-03 Markov E=    -398.9952339     t=   440831.4
Qu     110213 E=     -400.8524903332 steps=  363 RMS= 0.99435E-03 Markov E=    -398.9952312     t=   440832.3
Qu     110214 E=     -399.8802630858 steps=  747 RMS= 0.64217E-03 Markov E=    -400.8524903     t=   440834.9
Qu     110215 E=     3310.4715324979 steps=  623 RMS= 0.98596E-03 Markov E=    -400.8524903     t=   440836.9
Qu     110216 E=     -400.8524856090 steps=  414 RMS= 0.98832E-03 Markov E=    -400.8524903     t=   440838.1
Qu     110217 E=     -390.1514041946 steps=  612 RMS= 0.96713E-03 Markov E=    -400.8524856     t=   440840.1
Qu     110218 E=     -387.0923258846 steps=  674 RMS= 0.88937E-03 Markov E=    -400.8524856     t=   440842.4
Qu     110219 E=     -395.8784275659 steps=  793 RMS= 0.50924E-03 Markov E=    -400.8524856     t=   440845.1
Qu     110220 E=     -400.8524862263 steps=  348 RMS= 0.90170E-03 Markov E=    -400.8524856     t=   440846.0
WARNING - Quench  110221  did not converge
Qu     110221 E=   969484.8359234182 steps=10000 RMS=  2.7399     Markov E=    -400.8524862     t=   440891.2
Qu     110222 E=     -397.4530379338 steps=  452 RMS= 0.83761E-03 Markov E=    -400.8524862     t=   440892.4
Qu     110223 E=     -402.9220898357 steps=  764 RMS= 0.88137E-03 Markov E=    -397.4530379     t=   440895.0
Qu     110224 E=     -382.7436144192 steps=  886 RMS= 0.72778E-03 Markov E=    -402.9220898     t=   440897.9
Qu     110225 E=     -397.7863086397 steps=  487 RMS= 0.95716E-03 Markov E=    -402.9220898     t=   440899.4
Qu     110226 E=     -395.7824434773 steps=  397 RMS= 0.94457E-03 Markov E=    -402.9220898     t=   440900.5
Qu     110227 E=     -393.6301003733 steps=  601 RMS= 0.84822E-03 Markov E=    -402.9220898     t=   440902.4
Qu     110228 E=     -389.3697659130 steps=  808 RMS= 0.99893E-03 Markov E=    -402.9220898     t=   440905.1
Qu     110229 E=     -398.6055952133 steps=  742 RMS= 0.98428E-03 Markov E=    -402.9220898     t=   440907.7
Qu     110230 E=     -389.8925553276 steps=  520 RMS= 0.80136E-03 Markov E=    -402.9220898     t=   440909.3
Qu     110231 E=     -399.8396350709 steps=  387 RMS= 0.80920E-03 Markov E=    -402.9220898     t=   440910.3
Qu     110232 E=     -394.3334799719 steps=  752 RMS= 0.99619E-03 Markov E=    -402.9220898     t=   440912.9
Qu     110233 E=     -402.9699062815 steps=  405 RMS= 0.72996E-03 Markov E=    -402.9220898     t=   440914.0
Qu     110234 E=     -402.9698906743 steps=  330 RMS= 0.84283E-03 Markov E=    -402.9699063     t=   440914.9
Qu     110235 E=     -399.6272898101 steps=  363 RMS= 0.86928E-03 Markov E=    -402.9698907     t=   440915.9
Qu     110236 E=     -396.7610692440 steps=  554 RMS= 0.99057E-03 Markov E=    -402.9698907     t=   440917.6
Qu     110237 E=     -393.5531135223 steps=  561 RMS= 0.98308E-03 Markov E=    -402.9698907     t=   440919.4
Qu     110238 E=     -402.9698958501 steps=  480 RMS= 0.97845E-03 Markov E=    -402.9698907     t=   440920.8
Qu     110239 E=     -398.8508666551 steps=  639 RMS= 0.96051E-03 Markov E=    -402.9698959     t=   440922.9
Qu     110240 E=     -402.7111398627 steps=  568 RMS= 0.99896E-03 Markov E=    -402.9698959     t=   440924.8
Qu     110241 E=     -402.7111533049 steps=  499 RMS= 0.81528E-03 Markov E=    -402.7111399     t=   440926.3
Qu     110242 E=     -403.0488819210 steps=  372 RMS= 0.83902E-03 Markov E=    -402.7111533     t=   440927.3
Qu     110243 E=     -399.1457082362 steps=  663 RMS= 0.73883E-03 Markov E=    -403.0488819     t=   440929.5
Qu     110244 E=     -394.4675879479 steps=  466 RMS= 0.87394E-03 Markov E=    -403.0488819     t=   440930.8
Qu     110245 E=     -394.4675496439 steps=  434 RMS= 0.85100E-03 Markov E=    -394.4675879     t=   440932.0
Qu     110246 E=     -381.2962495338 steps=  534 RMS= 0.95184E-03 Markov E=    -394.4675496     t=   440933.5
Qu     110247 E=     -395.3721907985 steps=  444 RMS= 0.90154E-03 Markov E=    -394.4675496     t=   440934.7
Qu     110248 E=     -381.5697643795 steps=  593 RMS= 0.86497E-03 Markov E=    -395.3721908     t=   440936.6
Qu     110249 E=     -386.8451160813 steps=  647 RMS= 0.62158E-03 Markov E=    -395.3721908     t=   440938.7
Qu     110250 E=     -402.6210192653 steps=  711 RMS= 0.84313E-03 Markov E=    -395.3721908     t=   440941.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     110251 E=     -402.6178138392 steps= 1420 RMS= 0.93504E-03 Markov E=    -402.6210193     t=   440946.4
Qu     110252 E=     -401.9578757978 steps=  409 RMS= 0.81588E-03 Markov E=    -402.6178138     t=   440947.6
Qu     110253 E=     -400.3936367842 steps=  446 RMS= 0.92787E-03 Markov E=    -402.6178138     t=   440948.9
Qu     110254 E=     -400.7754180726 steps=  756 RMS= 0.85672E-03 Markov E=    -402.6178138     t=   440951.5
Qu     110255 E=     -402.6177403353 steps=  324 RMS= 0.77151E-03 Markov E=    -402.6178138     t=   440952.3
Qu     110256 E=     -398.4453346776 steps=  490 RMS= 0.57192E-03 Markov E=    -402.6177403     t=   440953.7
Qu     110257 E=     -393.8704036730 steps=  641 RMS= 0.88310E-03 Markov E=    -402.6177403     t=   440955.8
Qu     110258 E=     -402.1309383264 steps=  780 RMS= 0.81707E-03 Markov E=    -402.6177403     t=   440958.5
Qu     110259 E=     -391.6814118553 steps=  497 RMS= 0.95766E-03 Markov E=    -402.1309383     t=   440960.0
Qu     110260 E=     -402.6341111665 steps=  372 RMS= 0.97994E-03 Markov E=    -402.1309383     t=   440961.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110261  did not converge
Qu     110261 E=  1804712.3580356310 steps=  147 RMS=  31513.     Markov E=    -402.6341112     t=   440961.8
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     110262 E=     -402.1709946717 steps=  726 RMS= 0.93354E-03 Markov E=    -402.6341112     t=   440964.2
Qu     110263 E=     -400.0699886527 steps=  530 RMS= 0.91458E-03 Markov E=    -402.1709947     t=   440965.9
Qu     110264 E=     -400.5359503432 steps=  601 RMS= 0.98500E-03 Markov E=    -400.0699887     t=   440967.9
Qu     110265 E=     -397.0341133842 steps=  527 RMS= 0.86696E-03 Markov E=    -400.5359503     t=   440969.5
Qu     110266 E=     -395.2230256055 steps=  457 RMS= 0.89109E-03 Markov E=    -397.0341134     t=   440970.8
Qu     110267 E=     -399.1798634466 steps=  483 RMS= 0.91292E-03 Markov E=    -397.0341134     t=   440972.2
Qu     110268 E=     -394.3653463007 steps=  716 RMS= 0.78756E-03 Markov E=    -399.1798634     t=   440974.6
Qu     110269 E=     -400.3736174152 steps=  567 RMS= 0.90041E-03 Markov E=    -399.1798634     t=   440976.4
Qu     110270 E=     -400.0429718868 steps=  355 RMS= 0.99373E-03 Markov E=    -400.3736174     t=   440977.3
Qu     110271 E=     -386.1765246164 steps=  528 RMS= 0.92431E-03 Markov E=    -400.3736174     t=   440978.9
Qu     110272 E=     -398.7711462439 steps=  697 RMS= 0.83393E-03 Markov E=    -400.3736174     t=   440981.2
Qu     110273 E=     -393.7283323632 steps=  610 RMS= 0.68105E-03 Markov E=    -398.7711462     t=   440983.2
Qu     110274 E=     -398.7711550692 steps=  504 RMS= 0.91640E-03 Markov E=    -398.7711462     t=   440984.8
Qu     110275 E=     -398.0046752626 steps=  432 RMS= 0.74491E-03 Markov E=    -398.7711551     t=   440986.0
Qu     110276 E=     -380.6806435876 steps=  793 RMS= 0.81855E-03 Markov E=    -398.7711551     t=   440988.7
Qu     110277 E=     -392.7150818890 steps=  817 RMS= 0.98123E-03 Markov E=    -398.7711551     t=   440991.6
Qu     110278 E=     -393.6809319273 steps=  918 RMS= 0.60679E-03 Markov E=    -392.7150819     t=   440994.8
Qu     110279 E=     -385.8126558652 steps=  452 RMS= 0.89058E-03 Markov E=    -393.6809319     t=   440996.1
Qu     110280 E=     -381.2360229521 steps=  586 RMS= 0.97594E-03 Markov E=    -393.6809319     t=   440997.9
Qu     110281 E=     -382.1573860625 steps=  822 RMS= 0.73648E-03 Markov E=    -393.6809319     t=   441000.8
Qu     110282 E=     -393.6809042387 steps=  484 RMS= 0.99954E-03 Markov E=    -393.6809319     t=   441002.2
Qu     110283 E=     -393.6809151596 steps=  401 RMS= 0.91743E-03 Markov E=    -393.6809042     t=   441003.3
Qu     110284 E=     -397.0531574607 steps=  780 RMS= 0.84025E-03 Markov E=    -393.6809152     t=   441006.0
Qu     110285 E=     -392.1388227878 steps=  586 RMS= 0.83073E-03 Markov E=    -397.0531575     t=   441007.9
Qu     110286 E=     -397.0531629510 steps=  713 RMS= 0.91321E-03 Markov E=    -397.0531575     t=   441010.4
Qu     110287 E=     -399.4677812697 steps=  345 RMS= 0.98213E-03 Markov E=    -397.0531630     t=   441011.3
Qu     110288 E=     -399.4677960896 steps=  411 RMS= 0.94523E-03 Markov E=    -399.4677813     t=   441012.4
Qu     110289 E=     -397.8065811239 steps=  633 RMS= 0.76139E-03 Markov E=    -399.4677961     t=   441014.5
Qu     110290 E=     -399.4677844880 steps=  319 RMS= 0.71418E-03 Markov E=    -399.4677961     t=   441015.3
Qu     110291 E=     -401.1524400186 steps=  500 RMS= 0.98659E-03 Markov E=    -399.4677845     t=   441016.8
Qu     110292 E=     -400.6988645789 steps=  789 RMS= 0.99858E-03 Markov E=    -401.1524400     t=   441019.6
Qu     110293 E=     -382.8349549119 steps=  859 RMS= 0.80543E-03 Markov E=    -401.1524400     t=   441022.7
Qu     110294 E=     -391.4940911742 steps=  509 RMS= 0.90633E-03 Markov E=    -401.1524400     t=   441024.2
Qu     110295 E=     -391.1988869778 steps=  551 RMS= 0.98410E-03 Markov E=    -401.1524400     t=   441025.9
WARNING - Quench  110296  did not converge
Qu     110296 E=  2314740.9150056740 steps=10000 RMS=  39.603     Markov E=    -401.1524400     t=   441070.4
Qu     110297 E=     -400.1962202164 steps=  488 RMS= 0.82968E-03 Markov E=    -401.1524400     t=   441071.9
Qu     110298 E=     -385.8608288792 steps=  760 RMS= 0.83469E-03 Markov E=    -401.1524400     t=   441074.4
Qu     110299 E=     -400.1962046309 steps=  454 RMS= 0.98962E-03 Markov E=    -401.1524400     t=   441075.7
Qu     110300 E=     -400.1962217868 steps=  447 RMS= 0.95698E-03 Markov E=    -400.1962046     t=   441077.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     110301 E=     -395.4897260068 steps=  436 RMS= 0.77133E-03 Markov E=    -400.1962218     t=   441078.3
Qu     110302 E=     -401.4969510860 steps=  430 RMS= 0.76620E-03 Markov E=    -400.1962218     t=   441079.6
Qu     110303 E=     -400.9263090372 steps=  647 RMS= 0.95189E-03 Markov E=    -401.4969511     t=   441081.8
WARNING - Quench  110304  did not converge
Qu     110304 E=   938551.7267074803 steps=10000 RMS=  10.974     Markov E=    -400.9263090     t=   441127.5
Qu     110305 E=     -389.6727454603 steps=  828 RMS= 0.95930E-03 Markov E=    -400.9263090     t=   441130.4
Qu     110306 E=     -391.8472053020 steps=  416 RMS= 0.86797E-03 Markov E=    -400.9263090     t=   441131.6
Qu     110307 E=     -398.5719926928 steps=  472 RMS= 0.90707E-03 Markov E=    -400.9263090     t=   441133.0
Qu     110308 E=     -400.5938419597 steps=  460 RMS= 0.71983E-03 Markov E=    -400.9263090     t=   441134.3
Qu     110309 E=     -392.0504587950 steps=  607 RMS= 0.70819E-03 Markov E=    -400.5938420     t=   441136.3
Qu     110310 E=     -400.5938271731 steps=  350 RMS= 0.95736E-03 Markov E=    -400.5938420     t=   441137.2
Qu     110311 E=     -390.6133074424 steps=  458 RMS= 0.79150E-03 Markov E=    -400.5938272     t=   441138.4
Qu     110312 E=     -400.1848368803 steps=  748 RMS= 0.56810E-03 Markov E=    -400.5938272     t=   441141.0
Qu     110313 E=     -390.5602537316 steps=  693 RMS= 0.70427E-03 Markov E=    -400.5938272     t=   441143.3
Qu     110314 E=     -386.7970481070 steps=  505 RMS= 0.95207E-03 Markov E=    -400.5938272     t=   441144.9
Qu     110315 E=     -400.5938335230 steps=  341 RMS= 0.73041E-03 Markov E=    -400.5938272     t=   441145.8
WARNING - Quench  110316  did not converge
Qu     110316 E=   612784.5696356590 steps=10000 RMS=  3.2599     Markov E=    -400.5938335     t=   441190.6
Qu     110317 E=     -400.5938461482 steps=  408 RMS= 0.94026E-03 Markov E=    -400.5938335     t=   441191.8
Qu     110318 E=     -391.8623460077 steps=  609 RMS= 0.95857E-03 Markov E=    -400.5938461     t=   441193.7
Qu     110319 E=     -382.8173000601 steps=  756 RMS= 0.87433E-03 Markov E=    -400.5938461     t=   441196.2
Qu     110320 E=     -400.5938354450 steps=  415 RMS= 0.91872E-03 Markov E=    -400.5938461     t=   441197.3
Qu     110321 E=     -400.5938427516 steps=  399 RMS= 0.85510E-03 Markov E=    -400.5938354     t=   441198.4
Qu     110322 E=     -396.7644449291 steps=  885 RMS= 0.92764E-03 Markov E=    -400.5938428     t=   441201.6
Qu     110323 E=     -382.4268213420 steps=  850 RMS= 0.55762E-03 Markov E=    -400.5938428     t=   441204.3
Qu     110324 E=     -400.5938498123 steps=  643 RMS= 0.95100E-03 Markov E=    -400.5938428     t=   441206.5
Qu     110325 E=     -392.7402144791 steps=  530 RMS= 0.70069E-03 Markov E=    -400.5938498     t=   441208.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110326  did not converge
Qu     110326 E=   557884.5093418217 steps= 6994 RMS= 0.31876E-02 Markov E=    -400.5938498     t=   441239.4
Qu     110327 E=     -400.5938458134 steps=  607 RMS= 0.79719E-03 Markov E=    -400.5938498     t=   441241.4
Qu     110328 E=     -395.5114090094 steps= 1390 RMS= 0.95821E-03 Markov E=    -400.5938458     t=   441246.6
Qu     110329 E=     -400.5938565122 steps=  470 RMS= 0.79272E-03 Markov E=    -400.5938458     t=   441248.0
Qu     110330 E=     -396.3577679137 steps=  745 RMS= 0.78685E-03 Markov E=    -400.5938565     t=   441250.5
Qu     110331 E=     -400.5951207674 steps=  570 RMS= 0.97315E-03 Markov E=    -400.5938565     t=   441252.3
Qu     110332 E=     -399.2929565693 steps=  575 RMS= 0.91949E-03 Markov E=    -400.5951208     t=   441254.1
Qu     110333 E=     -390.4555400437 steps=  522 RMS= 0.61164E-03 Markov E=    -400.5951208     t=   441255.6
Qu     110334 E=     -386.7874206750 steps=  466 RMS= 0.76048E-03 Markov E=    -400.5951208     t=   441256.9
Qu     110335 E=     -400.5939165420 steps=  514 RMS= 0.95050E-03 Markov E=    -400.5951208     t=   441258.4
Qu     110336 E=     -400.5935707221 steps=  616 RMS= 0.98302E-03 Markov E=    -400.5939165     t=   441260.4
Qu     110337 E=     -399.2929710629 steps=  453 RMS= 0.96127E-03 Markov E=    -400.5935707     t=   441261.7
Qu     110338 E=     2937.5322809489 steps= 1567 RMS= 0.99782E-03 Markov E=    -400.5935707     t=   441267.8
Qu     110339 E=     -382.9567535316 steps=  675 RMS= 0.92463E-03 Markov E=    -400.5935707     t=   441269.9
Qu     110340 E=     -396.5794595957 steps=  698 RMS= 0.90259E-03 Markov E=    -400.5935707     t=   441272.1
Qu     110341 E=     4448.1239519969 steps=  638 RMS= 0.93276E-03 Markov E=    -400.5935707     t=   441274.2
Qu     110342 E=     -390.8149645291 steps=  703 RMS= 0.98609E-03 Markov E=    -400.5935707     t=   441276.5
Qu     110343 E=     -382.6987707502 steps=  563 RMS= 0.98095E-03 Markov E=    -400.5935707     t=   441278.2
Qu     110344 E=     -394.6197645654 steps=  862 RMS= 0.89497E-03 Markov E=    -400.5935707     t=   441281.3
Qu     110345 E=     3317.0965151510 steps=  732 RMS= 0.74611E-03 Markov E=    -400.5935707     t=   441283.8
Qu     110346 E=     -390.6610263766 steps=  827 RMS= 0.77365E-03 Markov E=    -400.5935707     t=   441286.6
Qu     110347 E=     -400.2655032841 steps=  608 RMS= 0.92728E-03 Markov E=    -400.5935707     t=   441288.5
Qu     110348 E=     -391.1392861245 steps=  597 RMS= 0.85106E-03 Markov E=    -400.2655033     t=   441290.4
Qu     110349 E=     -390.8680295776 steps=  625 RMS= 0.84852E-03 Markov E=    -400.2655033     t=   441292.4
Qu     110350 E=     -401.5351208772 steps=  920 RMS= 0.98340E-03 Markov E=    -400.2655033     t=   441295.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     110351 E=     -403.6622734180 steps=  522 RMS= 0.94963E-03 Markov E=    -401.5351209     t=   441297.3
Qu     110352 E=     -397.8829451611 steps=  823 RMS= 0.98414E-03 Markov E=    -403.6622734     t=   441300.2
WARNING - Quench  110353  did not converge
Qu     110353 E=   602654.5999880424 steps=10000 RMS= 0.29525     Markov E=    -403.6622734     t=   441346.2
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     110354 E=     -386.0216630111 steps=  661 RMS= 0.94653E-03 Markov E=    -403.6622734     t=   441348.4
Qu     110355 E=     -403.6607964277 steps=  303 RMS= 0.93271E-03 Markov E=    -403.6622734     t=   441349.1
Qu     110356 E=     -400.7391826825 steps=  468 RMS= 0.95809E-03 Markov E=    -403.6607964     t=   441350.5
Qu     110357 E=     -374.9224943334 steps=  989 RMS= 0.77879E-03 Markov E=    -403.6607964     t=   441354.0
Qu     110358 E=     -397.5424410057 steps=  467 RMS= 0.95162E-03 Markov E=    -403.6607964     t=   441355.4
Qu     110359 E=     -399.8858566726 steps=  506 RMS= 0.81153E-03 Markov E=    -403.6607964     t=   441356.9
Qu     110360 E=     -400.4094002841 steps=  616 RMS= 0.89898E-03 Markov E=    -403.6607964     t=   441358.9
Qu     110361 E=     -367.7899525279 steps= 1048 RMS= 0.77749E-03 Markov E=    -403.6607964     t=   441362.8
Qu     110362 E=     -392.2895469788 steps=  653 RMS= 0.68759E-03 Markov E=    -403.6607964     t=   441365.0
Qu     110363 E=     -388.5284271155 steps=  684 RMS= 0.62861E-03 Markov E=    -403.6607964     t=   441367.3
Qu     110364 E=     -393.2628659706 steps=  423 RMS= 0.95652E-03 Markov E=    -403.6607964     t=   441368.4
Qu     110365 E=     -401.2499791851 steps=  377 RMS= 0.96828E-03 Markov E=    -403.6607964     t=   441369.4
Qu     110366 E=     -397.1567655164 steps=  689 RMS= 0.88106E-03 Markov E=    -401.2499792     t=   441371.8
Qu     110367 E=     -389.5347926429 steps=  452 RMS= 0.96986E-03 Markov E=    -401.2499792     t=   441373.1
Qu     110368 E=     -372.8072125090 steps=  848 RMS= 0.89463E-03 Markov E=    -401.2499792     t=   441376.1
Qu     110369 E=     -381.9475499372 steps=  511 RMS= 0.90689E-03 Markov E=    -401.2499792     t=   441377.6
Qu     110370 E=     -401.2500071570 steps=  634 RMS= 0.94764E-03 Markov E=    -401.2499792     t=   441379.7
Qu     110371 E=     -363.9282382702 steps=  755 RMS= 0.84056E-03 Markov E=    -401.2500072     t=   441382.2
Qu     110372 E=     -399.4585137629 steps=  503 RMS= 0.89300E-03 Markov E=    -401.2500072     t=   441383.8
Qu     110373 E=     -380.8896482512 steps=  904 RMS= 0.85511E-03 Markov E=    -401.2500072     t=   441387.0
Qu     110374 E=     -400.3371820712 steps=  741 RMS= 0.94726E-03 Markov E=    -401.2500072     t=   441389.6
Qu     110375 E=     -400.3355936897 steps=  384 RMS= 0.98956E-03 Markov E=    -400.3371821     t=   441390.6
Qu     110376 E=     -362.2219632973 steps= 1004 RMS= 0.80605E-03 Markov E=    -400.3355937     t=   441394.2
Qu     110377 E=     -395.1642726807 steps=  640 RMS= 0.87626E-03 Markov E=    -400.3355937     t=   441396.4
Qu     110378 E=     -395.6328445991 steps=  407 RMS= 0.93679E-03 Markov E=    -400.3355937     t=   441397.5
Qu     110379 E=     -400.1994282898 steps=  368 RMS= 0.99963E-03 Markov E=    -400.3355937     t=   441398.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110380  did not converge
Qu     110380 E=   558227.5033307204 steps= 5785 RMS= 0.24170E-01 Markov E=    -400.1994283     t=   441424.0
Qu     110381 E=     -398.6590723195 steps=  516 RMS= 0.93370E-03 Markov E=    -400.1994283     t=   441425.6
Qu     110382 E=     -385.2632522455 steps=  913 RMS= 0.70264E-03 Markov E=    -400.1994283     t=   441428.7
Qu     110383 E=     -398.5002481335 steps=  487 RMS= 0.98621E-03 Markov E=    -400.1994283     t=   441430.1
Qu     110384 E=     -399.7026749795 steps=  519 RMS= 0.87899E-03 Markov E=    -400.1994283     t=   441431.8
Qu     110385 E=     -400.5317237908 steps=  478 RMS= 0.89917E-03 Markov E=    -399.7026750     t=   441433.2
Qu     110386 E=     -400.5477091969 steps=  831 RMS= 0.76552E-03 Markov E=    -400.5317238     t=   441436.2
Qu     110387 E=     -394.2677679828 steps=  541 RMS= 0.83357E-03 Markov E=    -400.5477092     t=   441437.8
Qu     110388 E=     -387.3996919678 steps=  687 RMS= 0.82297E-03 Markov E=    -400.5477092     t=   441440.2
Qu     110389 E=     -371.4896878066 steps=  490 RMS= 0.95588E-03 Markov E=    -400.5477092     t=   441441.7
Qu     110390 E=     -400.5317526625 steps=  360 RMS= 0.65158E-03 Markov E=    -400.5477092     t=   441442.7
Qu     110391 E=     -400.5317448524 steps=  413 RMS= 0.97055E-03 Markov E=    -400.5317527     t=   441443.8
Qu     110392 E=     -396.5990889972 steps=  631 RMS= 0.92239E-03 Markov E=    -400.5317449     t=   441446.0
Qu     110393 E=     -391.8099984432 steps=  706 RMS= 0.73224E-03 Markov E=    -400.5317449     t=   441448.4
Qu     110394 E=     -399.2125618123 steps=  495 RMS= 0.98285E-03 Markov E=    -400.5317449     t=   441449.9
WARNING - Quench  110395  did not converge
Qu     110395 E=  2152598.7982456910 steps=10000 RMS=  11.845     Markov E=    -400.5317449     t=   441496.6
Qu     110396 E=     -400.5317490266 steps=  615 RMS= 0.84326E-03 Markov E=    -400.5317449     t=   441498.7
Qu     110397 E=     -376.8574829327 steps=  606 RMS= 0.97027E-03 Markov E=    -400.5317490     t=   441500.7
Qu     110398 E=     -394.2812774244 steps=  750 RMS= 0.96014E-03 Markov E=    -400.5317490     t=   441503.2
Qu     110399 E=     -400.5317429805 steps=  350 RMS= 0.84329E-03 Markov E=    -400.5317490     t=   441504.2
Qu     110400 E=     -388.5958517499 steps=  448 RMS= 0.98804E-03 Markov E=    -400.5317430     t=   441505.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     110401 E=     -389.5578773213 steps=  706 RMS= 0.92268E-03 Markov E=    -400.5317430     t=   441507.9
WARNING - Quench  110402  did not converge
Qu     110402 E=  1661037.1095684280 steps=10000 RMS= 0.23487     Markov E=    -400.5317430     t=   441554.0
Qu     110403 E=     -400.5317063442 steps=  748 RMS= 0.96330E-03 Markov E=    -400.5317430     t=   441556.7
Qu     110404 E=     -397.9153972168 steps=  496 RMS= 0.89622E-03 Markov E=    -400.5317063     t=   441558.2
Qu     110405 E=     -397.1619018009 steps=  746 RMS= 0.83838E-03 Markov E=    -400.5317063     t=   441560.8
Qu     110406 E=     -384.6064022131 steps=  567 RMS= 0.89019E-03 Markov E=    -400.5317063     t=   441562.7
Qu     110407 E=     -396.5601768077 steps=  448 RMS= 0.88984E-03 Markov E=    -400.5317063     t=   441564.0
Qu     110408 E=     -399.2221109677 steps=  639 RMS= 0.99295E-03 Markov E=    -400.5317063     t=   441566.1
Qu     110409 E=     -399.6417912863 steps=  434 RMS= 0.97530E-03 Markov E=    -399.2221110     t=   441567.4
Qu     110410 E=     -399.9461205683 steps=  506 RMS= 0.92770E-03 Markov E=    -399.6417913     t=   441568.9
Qu     110411 E=     -399.9453087554 steps=  416 RMS= 0.97334E-03 Markov E=    -399.9461206     t=   441570.1
Qu     110412 E=     -364.0386030198 steps=  789 RMS= 0.74537E-03 Markov E=    -399.9453088     t=   441572.8
Qu     110413 E=     -396.6189477177 steps=  622 RMS= 0.80634E-03 Markov E=    -399.9453088     t=   441574.8
Qu     110414 E=     -400.0074171006 steps=  751 RMS= 0.97631E-03 Markov E=    -399.9453088     t=   441577.5
Qu     110415 E=     -396.1567272694 steps=  484 RMS= 0.78142E-03 Markov E=    -400.0074171     t=   441579.0
Qu     110416 E=     -393.3964499999 steps=  847 RMS= 0.94276E-03 Markov E=    -396.1567273     t=   441582.0
Qu     110417 E=     -398.1260057486 steps=  655 RMS= 0.64003E-03 Markov E=    -396.1567273     t=   441584.3
Qu     110418 E=     -399.6978977513 steps=  833 RMS= 0.88766E-03 Markov E=    -398.1260057     t=   441587.3
Qu     110419 E=     -399.6952128825 steps=  378 RMS= 0.98367E-03 Markov E=    -399.6978978     t=   441588.3
Qu     110420 E=     -399.6957660875 steps=  511 RMS= 0.94498E-03 Markov E=    -399.6952129     t=   441589.9
Qu     110421 E=     -387.9252940491 steps=  668 RMS= 0.94631E-03 Markov E=    -399.6957661     t=   441592.1
Qu     110422 E=     -399.6952255528 steps=  449 RMS= 0.83858E-03 Markov E=    -399.6957661     t=   441593.5
Qu     110423 E=     -391.6887632933 steps=  584 RMS= 0.98672E-03 Markov E=    -399.6952256     t=   441595.3
Qu     110424 E=     -398.1259877690 steps=  760 RMS= 0.97754E-03 Markov E=    -399.6952256     t=   441598.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110425  did not converge
Qu     110425 E=   418897.4600695564 steps= 6507 RMS= 0.31167E-02 Markov E=    -398.1259878     t=   441627.9
Qu     110426 E=     -360.0322789263 steps=  581 RMS= 0.97126E-03 Markov E=    -398.1259878     t=   441629.7
Qu     110427 E=     -398.1260025790 steps=  338 RMS= 0.95435E-03 Markov E=    -398.1259878     t=   441630.6
Qu     110428 E=     -394.7210042713 steps=  800 RMS= 0.99817E-03 Markov E=    -398.1260026     t=   441633.4
Qu     110429 E=     -398.1260067235 steps=  686 RMS= 0.95338E-03 Markov E=    -398.1260026     t=   441635.8
Qu     110430 E=     -383.1260168157 steps=  804 RMS= 0.95631E-03 Markov E=    -398.1260067     t=   441638.5
Qu     110431 E=     -399.6952268492 steps=  443 RMS= 0.87847E-03 Markov E=    -398.1260067     t=   441639.8
Qu     110432 E=     -399.0091899393 steps=  649 RMS= 0.92085E-03 Markov E=    -399.6952268     t=   441642.0
Qu     110433 E=     -395.7396019273 steps=  969 RMS= 0.88041E-03 Markov E=    -399.0091899     t=   441645.5
Qu     110434 E=     -397.7958756550 steps=  561 RMS= 0.89856E-03 Markov E=    -399.0091899     t=   441647.3
Qu     110435 E=     -399.0084877573 steps=  411 RMS= 0.93952E-03 Markov E=    -399.0091899     t=   441648.5
Qu     110436 E=     -381.3622353374 steps=  822 RMS= 0.76741E-03 Markov E=    -399.0084878     t=   441651.4
Qu     110437 E=     -392.6466554000 steps=  930 RMS= 0.91763E-03 Markov E=    -399.0084878     t=   441654.7
Qu     110438 E=     -399.1148509702 steps=  464 RMS= 0.70411E-03 Markov E=    -399.0084878     t=   441656.1
Qu     110439 E=     -399.1148291400 steps=  441 RMS= 0.93401E-03 Markov E=    -399.1148510     t=   441657.4
Qu     110440 E=     -395.5440833269 steps=  652 RMS= 0.94500E-03 Markov E=    -399.1148291     t=   441659.6
Qu     110441 E=     -399.0497731426 steps=  606 RMS= 0.79491E-03 Markov E=    -399.1148291     t=   441661.6
Qu     110442 E=     -398.2579907184 steps=  584 RMS= 0.93480E-03 Markov E=    -399.0497731     t=   441663.5
WARNING - Quench  110443  did not converge
Qu     110443 E=  1068571.1228908480 steps=10000 RMS=  2.8832     Markov E=    -399.0497731     t=   441709.5
Qu     110444 E=     -394.9326656121 steps=  544 RMS= 0.94760E-03 Markov E=    -399.0497731     t=   441711.2
Qu     110445 E=     -394.8678217787 steps=  466 RMS= 0.95190E-03 Markov E=    -399.0497731     t=   441712.6
Qu     110446 E=     3312.9380968367 steps=  663 RMS= 0.71588E-03 Markov E=    -399.0497731     t=   441714.8
Qu     110447 E=     -405.0779168551 steps=  411 RMS= 0.90248E-03 Markov E=    -399.0497731     t=   441715.9
Qu     110448 E=     -398.9668160095 steps=  330 RMS= 0.88194E-03 Markov E=    -405.0779169     t=   441716.8
Qu     110449 E=     -390.9754017919 steps=  609 RMS= 0.91327E-03 Markov E=    -398.9668160     t=   441718.8
Qu     110450 E=     -398.9668636444 steps=  382 RMS= 0.61640E-03 Markov E=    -398.9668160     t=   441719.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     110451 E=     -397.5445255276 steps=  826 RMS= 0.87545E-03 Markov E=    -398.9668636     t=   441722.8
Qu     110452 E=     -390.4556263147 steps=  587 RMS= 0.93027E-03 Markov E=    -397.5445255     t=   441724.7
Qu     110453 E=     -377.3886037391 steps= 1044 RMS= 0.96397E-03 Markov E=    -397.5445255     t=   441728.3
Qu     110454 E=     -383.1305810250 steps=  524 RMS= 0.82707E-03 Markov E=    -397.5445255     t=   441729.8
Qu     110455 E=     -393.3331678309 steps=  427 RMS= 0.79378E-03 Markov E=    -397.5445255     t=   441731.0
Qu     110456 E=     -394.3473793887 steps=  835 RMS= 0.71252E-03 Markov E=    -397.5445255     t=   441733.9
Qu     110457 E=     -390.0519913988 steps=  664 RMS= 0.96127E-03 Markov E=    -397.5445255     t=   441736.1
Qu     110458 E=     -381.9275938715 steps=  713 RMS= 0.99861E-03 Markov E=    -397.5445255     t=   441738.5
Qu     110459 E=     -387.3813470280 steps=  719 RMS= 0.85764E-03 Markov E=    -397.5445255     t=   441740.9
Qu     110460 E=     -376.3109078813 steps=  878 RMS= 0.59749E-03 Markov E=    -397.5445255     t=   441743.9
Qu     110461 E=     -391.1949534991 steps=  590 RMS= 0.76629E-03 Markov E=    -397.5445255     t=   441745.7
Qu     110462 E=     -395.2037074588 steps=  707 RMS= 0.93722E-03 Markov E=    -397.5445255     t=   441748.3
Qu     110463 E=     -370.7326791185 steps=  685 RMS= 0.90240E-03 Markov E=    -397.5445255     t=   441750.6
Qu     110464 E=     -380.6234456776 steps=  736 RMS= 0.67818E-03 Markov E=    -397.5445255     t=   441752.9
Qu     110465 E=     -394.4434570983 steps=  490 RMS= 0.66047E-03 Markov E=    -397.5445255     t=   441754.4
Qu     110466 E=     -388.8867833366 steps=  668 RMS= 0.87742E-03 Markov E=    -397.5445255     t=   441756.6
Qu     110467 E=     -397.7110933259 steps=  617 RMS= 0.95099E-03 Markov E=    -397.5445255     t=   441758.6
Qu     110468 E=     -394.4434567447 steps=  513 RMS= 0.96476E-03 Markov E=    -397.7110933     t=   441760.2
Qu     110469 E=     -394.0978458640 steps=  672 RMS= 0.96168E-03 Markov E=    -397.7110933     t=   441762.5
Qu     110470 E=     -389.0872133870 steps=  602 RMS= 0.84112E-03 Markov E=    -397.7110933     t=   441764.4
Qu     110471 E=     -396.5131890220 steps=  487 RMS= 0.95624E-03 Markov E=    -397.7110933     t=   441765.9
Qu     110472 E=     -399.6020625368 steps=  474 RMS= 0.85954E-03 Markov E=    -396.5131890     t=   441767.3
Qu     110473 E=     -401.5684535320 steps=  447 RMS= 0.84611E-03 Markov E=    -399.6020625     t=   441768.7
Qu     110474 E=     -390.0684406133 steps=  547 RMS= 0.90104E-03 Markov E=    -401.5684535     t=   441770.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110475  did not converge
Qu     110475 E=   931180.8714524675 steps= 9915 RMS= 0.11991E-01 Markov E=    -401.5684535     t=   441815.0
Qu     110476 E=     -397.9791420562 steps=  897 RMS= 0.86179E-03 Markov E=    -401.5684535     t=   441818.2
WARNING - Quench  110477  did not converge
Qu     110477 E=   947825.6149220458 steps=10000 RMS=  4.7885     Markov E=    -401.5684535     t=   441858.7
Qu     110478 E=     -382.9509925713 steps=  671 RMS= 0.49799E-03 Markov E=    -401.5684535     t=   441861.0
Qu     110479 E=     -389.2048084058 steps=  821 RMS= 0.63519E-03 Markov E=    -401.5684535     t=   441863.9
Qu     110480 E=     -385.7088438336 steps=  627 RMS= 0.94330E-03 Markov E=    -401.5684535     t=   441866.0
WARNING - Quench  110481  did not converge
Qu     110481 E=  1555044.6483141330 steps=10000 RMS= 0.79693     Markov E=    -401.5684535     t=   441912.1
Qu     110482 E=     -394.8808310562 steps=  524 RMS= 0.86319E-03 Markov E=    -401.5684535     t=   441913.7
Qu     110483 E=     -400.4430472128 steps=  349 RMS= 0.90311E-03 Markov E=    -401.5684535     t=   441914.7
Qu     110484 E=     -401.5684392542 steps=  270 RMS= 0.79493E-03 Markov E=    -401.5684535     t=   441915.4
Qu     110485 E=     -366.5142438158 steps=  821 RMS= 0.80040E-03 Markov E=    -401.5684393     t=   441918.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110486  did not converge
Qu     110486 E=   552107.4839985652 steps= 7954 RMS= 0.37704E-02 Markov E=    -401.5684393     t=   441953.5
Qu     110487 E=     -384.1886364756 steps=  763 RMS= 0.89261E-03 Markov E=    -401.5684393     t=   441956.1
Qu     110488 E=     -402.0477367913 steps=  367 RMS= 0.96931E-03 Markov E=    -401.5684393     t=   441957.1
Qu     110489 E=     -388.8411108403 steps= 1053 RMS= 0.77139E-03 Markov E=    -402.0477368     t=   441961.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110490  did not converge
Qu     110490 E=   931803.3263829271 steps= 8139 RMS= 0.38092E-02 Markov E=    -402.0477368     t=   441998.6
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     110491 E=     -402.1453742987 steps=  779 RMS= 0.86771E-03 Markov E=    -402.0477368     t=   442001.4
Qu     110492 E=     -402.0491592654 steps=  354 RMS= 0.73735E-03 Markov E=    -402.1453743     t=   442002.3
WARNING - Quench  110493  did not converge
Qu     110493 E=  1555046.9225386340 steps=10000 RMS=  3.0141     Markov E=    -402.0491593     t=   442048.2
Qu     110494 E=     -372.3786146428 steps=  880 RMS= 0.50621E-03 Markov E=    -402.0491593     t=   442051.2
Qu     110495 E=     -390.1117016018 steps=  896 RMS= 0.86909E-03 Markov E=    -402.0491593     t=   442054.2
Qu     110496 E=     -370.7850111153 steps=  891 RMS= 0.79314E-03 Markov E=    -402.0491593     t=   442057.3
Qu     110497 E=     -391.5856604516 steps=  505 RMS= 0.98941E-03 Markov E=    -402.0491593     t=   442058.9
Qu     110498 E=     -399.6020493832 steps=  385 RMS= 0.86413E-03 Markov E=    -402.0491593     t=   442059.9
Qu     110499 E=     -387.7107598981 steps=  785 RMS= 0.84366E-03 Markov E=    -402.0491593     t=   442062.7
Qu     110500 E=     -393.0705762923 steps=  737 RMS= 0.80437E-03 Markov E=    -402.0491593     t=   442065.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     110501 E=     -374.9198936741 steps=  770 RMS= 0.68665E-03 Markov E=    -402.0491593     t=   442067.9
Qu     110502 E=     -386.0137192487 steps=  617 RMS= 0.98054E-03 Markov E=    -402.0491593     t=   442069.8
Qu     110503 E=     -387.7552791187 steps=  805 RMS= 0.94359E-03 Markov E=    -402.0491593     t=   442072.7
Qu     110504 E=     -394.1328586949 steps=  723 RMS= 0.99815E-03 Markov E=    -402.0491593     t=   442075.3
Qu     110505 E=     -402.0491673177 steps=  505 RMS= 0.97063E-03 Markov E=    -402.0491593     t=   442076.8
Qu     110506 E=     -389.7436127377 steps=  503 RMS= 0.96265E-03 Markov E=    -402.0491673     t=   442078.4
Qu     110507 E=     -393.0945706402 steps=  856 RMS= 0.85526E-03 Markov E=    -402.0491673     t=   442081.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110508  did not converge
Qu     110508 E=   947713.5781645115 steps= 8754 RMS= 0.69983E-02 Markov E=    -402.0491673     t=   442120.7
Qu     110509 E=     -378.2482383288 steps=  742 RMS= 0.98122E-03 Markov E=    -402.0491673     t=   442123.2
Qu     110510 E=     -339.3406518460 steps=  728 RMS= 0.74363E-03 Markov E=    -402.0491673     t=   442125.7
Qu     110511 E=     -396.4377995545 steps=  370 RMS= 0.94223E-03 Markov E=    -402.0491673     t=   442126.7
Qu     110512 E=     -380.6195246084 steps=  841 RMS= 0.95028E-03 Markov E=    -402.0491673     t=   442129.7
Qu     110513 E=     -400.0949775733 steps=  398 RMS= 0.99055E-03 Markov E=    -402.0491673     t=   442130.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110514  did not converge
Qu     110514 E=   418893.2519030886 steps= 8114 RMS= 0.14750E-02 Markov E=    -402.0491673     t=   442168.1
Qu     110515 E=     -387.4415429486 steps=  842 RMS= 0.94785E-03 Markov E=    -402.0491673     t=   442171.1
Qu     110516 E=     -392.7971867874 steps=  793 RMS= 0.90263E-03 Markov E=    -402.0491673     t=   442173.8
Qu     110517 E=     -380.5657481946 steps=  911 RMS= 0.99137E-03 Markov E=    -402.0491673     t=   442177.0
Qu     110518 E=     -397.0735853331 steps=  536 RMS= 0.97224E-03 Markov E=    -402.0491673     t=   442178.7
Qu     110519 E=     -401.4344999391 steps=  426 RMS= 0.76369E-03 Markov E=    -402.0491673     t=   442179.9
Qu     110520 E=     -386.9394986802 steps=  524 RMS= 0.98687E-03 Markov E=    -401.4344999     t=   442181.6
Qu     110521 E=     -395.1402823538 steps=  724 RMS= 0.80334E-03 Markov E=    -401.4344999     t=   442184.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110522  did not converge
Qu     110522 E=   418360.0618380673 steps= 9071 RMS= 0.28648E-02 Markov E=    -401.4344999     t=   442225.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110523  did not converge
Qu     110523 E=   405208.6524204085 steps= 9052 RMS= 0.12129E-01 Markov E=    -401.4344999     t=   442266.3
Qu     110524 E=     -378.0031262149 steps=  718 RMS= 0.98379E-03 Markov E=    -401.4344999     t=   442268.8
WARNING - Quench  110525  did not converge
Qu     110525 E=  1033960.5953007140 steps=10000 RMS=  4.1861     Markov E=    -401.4344999     t=   442315.2
Qu     110526 E=     -402.0491183562 steps=  723 RMS= 0.86295E-03 Markov E=    -401.4344999     t=   442317.8
Qu     110527 E=     -389.1453918495 steps=  599 RMS= 0.90390E-03 Markov E=    -402.0491184     t=   442319.7
Qu     110528 E=     -393.4391306216 steps=  506 RMS= 0.98934E-03 Markov E=    -402.0491184     t=   442321.3
Qu     110529 E=     -393.1141773713 steps=  469 RMS= 0.86202E-03 Markov E=    -402.0491184     t=   442322.7
WARNING - Quench  110530  did not converge
Qu     110530 E=  2582821.8520154540 steps=10000 RMS=  5.1430     Markov E=    -402.0491184     t=   442370.0
Qu     110531 E=     -381.8923125090 steps=  853 RMS= 0.99175E-03 Markov E=    -402.0491184     t=   442372.9
WARNING - Quench  110532  did not converge
Qu     110532 E=   979398.5301620847 steps=10000 RMS= 0.71887E-01 Markov E=    -402.0491184     t=   442418.3
Qu     110533 E=     -400.4454483349 steps=  553 RMS= 0.98103E-03 Markov E=    -402.0491184     t=   442420.1
Qu     110534 E=     -388.6915916474 steps=  680 RMS= 0.91083E-03 Markov E=    -400.4454483     t=   442422.3
WARNING - Quench  110535  did not converge
Qu     110535 E=   979414.1232343914 steps=10000 RMS= 0.27481     Markov E=    -400.4454483     t=   442466.9
Qu     110536 E=     -387.0195574655 steps=  791 RMS= 0.91938E-03 Markov E=    -400.4454483     t=   442469.7
Qu     110537 E=     -392.6568114476 steps=  566 RMS= 0.99258E-03 Markov E=    -400.4454483     t=   442471.5
Qu     110538 E=     -398.9157812714 steps=  367 RMS= 0.82740E-03 Markov E=    -400.4454483     t=   442472.5
Qu     110539 E=     -397.1372080930 steps=  575 RMS= 0.92258E-03 Markov E=    -400.4454483     t=   442474.3
Qu     110540 E=     -400.2732837363 steps=  403 RMS= 0.86119E-03 Markov E=    -400.4454483     t=   442475.4
Qu     110541 E=     -398.2482332482 steps=  495 RMS= 0.91747E-03 Markov E=    -400.2732837     t=   442476.9
Qu     110542 E=     -384.7812140010 steps= 1182 RMS= 0.91518E-03 Markov E=    -398.2482332     t=   442481.4
Qu     110543 E=     -385.2402593347 steps=  512 RMS= 0.94193E-03 Markov E=    -398.2482332     t=   442482.9
Qu     110544 E=     -391.5550980936 steps=  713 RMS= 0.88288E-03 Markov E=    -398.2482332     t=   442485.4
Qu     110545 E=     -383.9529969304 steps= 1044 RMS= 0.95348E-03 Markov E=    -398.2482332     t=   442489.3
Qu     110546 E=     -390.3060416701 steps=  648 RMS= 0.85171E-03 Markov E=    -398.2482332     t=   442491.5
Qu     110547 E=     -395.1778243241 steps=  525 RMS= 0.98426E-03 Markov E=    -398.2482332     t=   442493.1
WARNING - Quench  110548  did not converge
Qu     110548 E=  1016621.0716463300 steps=10000 RMS=  2.7539     Markov E=    -398.2482332     t=   442539.1
Qu     110549 E=     -390.5528864341 steps=  797 RMS= 0.73133E-03 Markov E=    -398.2482332     t=   442541.8
Qu     110550 E=     -398.9101567747 steps=  527 RMS= 0.88544E-03 Markov E=    -398.2482332     t=   442543.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     110551 E=     -390.9849827247 steps= 1063 RMS= 0.82627E-03 Markov E=    -398.9101568     t=   442547.3
Qu     110552 E=     -395.4955197752 steps=  459 RMS= 0.95292E-03 Markov E=    -398.9101568     t=   442548.7
Qu     110553 E=     -394.7318017684 steps=  660 RMS= 0.97937E-03 Markov E=    -398.9101568     t=   442550.8
Qu     110554 E=     -387.7266773292 steps=  461 RMS= 0.96984E-03 Markov E=    -398.9101568     t=   442552.1
Qu     110555 E=     -387.9370488889 steps=  620 RMS= 0.92602E-03 Markov E=    -398.9101568     t=   442554.1
Qu     110556 E=     -397.9022798536 steps=  889 RMS= 0.68294E-03 Markov E=    -398.9101568     t=   442557.4
Qu     110557 E=     -399.6395560999 steps=  397 RMS= 0.90763E-03 Markov E=    -397.9022799     t=   442558.5
Qu     110558 E=     -386.0624640766 steps=  562 RMS= 0.53859E-03 Markov E=    -399.6395561     t=   442560.1
Qu     110559 E=     -397.5133371719 steps=  367 RMS= 0.84508E-03 Markov E=    -399.6395561     t=   442561.1
Qu     110560 E=     -392.7889341295 steps=  784 RMS= 0.90970E-03 Markov E=    -399.6395561     t=   442563.9
Qu     110561 E=     -399.1519989288 steps=  550 RMS= 0.96025E-03 Markov E=    -399.6395561     t=   442565.7
Qu     110562 E=     -400.7009586962 steps=  466 RMS= 0.87088E-03 Markov E=    -399.1519989     t=   442567.0
Qu     110563 E=     -393.1844914994 steps=  952 RMS= 0.79475E-03 Markov E=    -400.7009587     t=   442570.5
Qu     110564 E=     -393.7529039951 steps=  687 RMS= 0.86196E-03 Markov E=    -400.7009587     t=   442572.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110565  did not converge
Qu     110565 E=   554944.8860626381 steps= 6580 RMS= 0.34525E-02 Markov E=    -400.7009587     t=   442602.5
Qu     110566 E=     -396.6774179725 steps=  726 RMS= 0.67600E-03 Markov E=    -400.7009587     t=   442604.9
Qu     110567 E=     -389.3210774698 steps=  722 RMS= 0.99650E-03 Markov E=    -400.7009587     t=   442607.3
Qu     110568 E=     -376.7947087696 steps=  586 RMS= 0.92480E-03 Markov E=    -400.7009587     t=   442609.2
Qu     110569 E=     -386.6708169160 steps=  940 RMS= 0.86818E-03 Markov E=    -400.7009587     t=   442612.5
Qu     110570 E=     -398.6753936144 steps=  430 RMS= 0.80497E-03 Markov E=    -400.7009587     t=   442613.7
Qu     110571 E=     -394.9946092612 steps=  506 RMS= 0.75522E-03 Markov E=    -400.7009587     t=   442615.2
Qu     110572 E=     -392.2518356067 steps=  448 RMS= 0.93643E-03 Markov E=    -400.7009587     t=   442616.5
Qu     110573 E=     -391.6490358225 steps=  768 RMS= 0.95190E-03 Markov E=    -400.7009587     t=   442619.2
Qu     110574 E=     -390.9582310744 steps=  609 RMS= 0.93008E-03 Markov E=    -400.7009587     t=   442621.1
Qu     110575 E=     -402.4373039109 steps=  548 RMS= 0.96735E-03 Markov E=    -400.7009587     t=   442622.8
Qu     110576 E=     -394.0987231236 steps=  490 RMS= 0.85157E-03 Markov E=    -402.4373039     t=   442624.3
Qu     110577 E=     -385.5512298040 steps=  617 RMS= 0.93493E-03 Markov E=    -402.4373039     t=   442626.3
Qu     110578 E=     -402.4372806950 steps=  371 RMS= 0.87576E-03 Markov E=    -402.4373039     t=   442627.3
Qu     110579 E=     -398.6665708844 steps=  506 RMS= 0.96025E-03 Markov E=    -402.4372807     t=   442628.8
Qu     110580 E=     -395.1896053186 steps=  475 RMS= 0.96990E-03 Markov E=    -402.4372807     t=   442630.2
Qu     110581 E=     -393.6419465064 steps=  510 RMS= 0.84355E-03 Markov E=    -402.4372807     t=   442631.7
Qu     110582 E=     -387.0827432503 steps=  530 RMS= 0.96234E-03 Markov E=    -402.4372807     t=   442633.3
Qu     110583 E=     -390.0407204351 steps=  562 RMS= 0.87073E-03 Markov E=    -402.4372807     t=   442635.1
Qu     110584 E=     -402.4372187001 steps=  515 RMS= 0.93601E-03 Markov E=    -402.4372807     t=   442636.6
Qu     110585 E=     1586.9616031188 steps=  706 RMS= 0.87672E-03 Markov E=    -402.4372187     t=   442639.1
Qu     110586 E=     -402.4372685600 steps=  463 RMS= 0.87885E-03 Markov E=    -402.4372187     t=   442640.4
Qu     110587 E=     -370.0222288574 steps=  674 RMS= 0.92357E-03 Markov E=    -402.4372686     t=   442642.6
Qu     110588 E=     -383.9524465973 steps= 1022 RMS= 0.81041E-03 Markov E=    -402.4372686     t=   442646.5
Qu     110589 E=     -395.6590045793 steps=  637 RMS= 0.71191E-03 Markov E=    -402.4372686     t=   442648.6
Qu     110590 E=     -402.4372872587 steps=  365 RMS= 0.84229E-03 Markov E=    -402.4372686     t=   442649.5
Qu     110591 E=     -397.6847964632 steps=  832 RMS= 0.81662E-03 Markov E=    -402.4372873     t=   442652.4
Qu     110592 E=     -402.4536567859 steps=  527 RMS= 0.92587E-03 Markov E=    -402.4372873     t=   442654.0
Qu     110593 E=     -404.2053124003 steps=  719 RMS= 0.95759E-03 Markov E=    -402.4536568     t=   442656.5
Qu     110594 E=     -397.6019088784 steps=  589 RMS= 0.73429E-03 Markov E=    -404.2053124     t=   442658.4
WARNING - Quench  110595  did not converge
Qu     110595 E=  1025518.9662369950 steps=10000 RMS=  1.5336     Markov E=    -404.2053124     t=   442703.6
Qu     110596 E=     -389.3466159694 steps=  830 RMS= 0.70091E-03 Markov E=    -404.2053124     t=   442706.5
Qu     110597 E=     -398.5531286429 steps=  693 RMS= 0.95134E-03 Markov E=    -404.2053124     t=   442708.9
Qu     110598 E=     -389.2662346129 steps=  704 RMS= 0.81774E-03 Markov E=    -404.2053124     t=   442711.2
Qu     110599 E=     -401.1601009773 steps=  411 RMS= 0.96293E-03 Markov E=    -404.2053124     t=   442712.3
Qu     110600 E=     -388.0927998909 steps=  857 RMS= 0.93850E-03 Markov E=    -404.2053124     t=   442715.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     110601 E=     -404.4166074290 steps=  385 RMS= 0.99279E-03 Markov E=    -404.2053124     t=   442716.3
Qu     110602 E=     -394.6932351213 steps=  498 RMS= 0.86690E-03 Markov E=    -404.4166074     t=   442717.8
Qu     110603 E=     -404.4563545698 steps=  312 RMS= 0.80133E-03 Markov E=    -404.4166074     t=   442718.6
Qu     110604 E=     -383.3667634695 steps=  974 RMS= 0.68942E-03 Markov E=    -404.4563546     t=   442721.9
Qu     110605 E=     -404.1991224605 steps=  350 RMS= 0.85280E-03 Markov E=    -404.4563546     t=   442722.9
Qu     110606 E=     -396.7859991183 steps=  654 RMS= 0.97252E-03 Markov E=    -404.1991225     t=   442725.1
Qu     110607 E=     -380.2073178008 steps=  826 RMS= 0.96548E-03 Markov E=    -404.1991225     t=   442727.8
Qu     110608 E=     -404.4166371196 steps=  389 RMS= 0.68864E-03 Markov E=    -404.1991225     t=   442728.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110609  did not converge
Qu     110609 E=     -384.3658695912 steps=  996 RMS= 0.15503     Markov E=    -404.4166371     t=   442732.6
Qu     110610 E=     -401.2115553650 steps=  581 RMS= 0.78327E-03 Markov E=    -404.4166371     t=   442734.4
Qu     110611 E=     -404.4166226911 steps=  368 RMS= 0.95593E-03 Markov E=    -404.4166371     t=   442735.4
Qu     110612 E=     -402.9594647939 steps=  407 RMS= 0.98758E-03 Markov E=    -404.4166227     t=   442736.6
Qu     110613 E=     -397.9950488317 steps=  733 RMS= 0.93434E-03 Markov E=    -404.4166227     t=   442739.0
Qu     110614 E=     -394.6992621372 steps=  665 RMS= 0.83453E-03 Markov E=    -404.4166227     t=   442741.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110615  did not converge
Qu     110615 E=     -391.0268717875 steps=  984 RMS= 0.62937E-02 Markov E=    -404.4166227     t=   442744.9
WARNING - Quench  110616  did not converge
Qu     110616 E=  1555135.1928443920 steps=10000 RMS= 0.76579     Markov E=    -404.4166227     t=   442789.1
Qu     110617 E=     -392.4424492847 steps=  648 RMS= 0.82775E-03 Markov E=    -404.4166227     t=   442791.2
Qu     110618 E=     -404.4165833345 steps=  466 RMS= 0.96099E-03 Markov E=    -404.4166227     t=   442792.6
Qu     110619 E=     -404.1991311322 steps=  592 RMS= 0.97931E-03 Markov E=    -404.4165833     t=   442794.5
Qu     110620 E=     -396.9865733591 steps=  510 RMS= 0.99776E-03 Markov E=    -404.1991311     t=   442796.0
Qu     110621 E=     -400.3248950778 steps=  724 RMS= 0.56046E-03 Markov E=    -404.1991311     t=   442798.5
Qu     110622 E=     -386.7426801667 steps=  696 RMS= 0.59803E-03 Markov E=    -404.1991311     t=   442800.8
Qu     110623 E=     -379.3807130126 steps=  820 RMS= 0.79879E-03 Markov E=    -404.1991311     t=   442803.4
Qu     110624 E=     -404.4563144825 steps=  408 RMS= 0.97241E-03 Markov E=    -404.1991311     t=   442804.6
Qu     110625 E=     -404.4563704426 steps=  437 RMS= 0.90412E-03 Markov E=    -404.4563145     t=   442805.8
Qu     110626 E=     -402.1993332639 steps=  499 RMS= 0.96689E-03 Markov E=    -404.4563704     t=   442807.4
Qu     110627 E=     -404.2272101735 steps=  411 RMS= 0.99612E-03 Markov E=    -402.1993333     t=   442808.5
Qu     110628 E=     -396.1487115807 steps=  688 RMS= 0.71582E-03 Markov E=    -404.2272102     t=   442810.8
Qu     110629 E=     -391.2209415555 steps=  767 RMS= 0.83924E-03 Markov E=    -404.2272102     t=   442813.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110630  did not converge
Qu     110630 E=   418455.1793614778 steps= 6516 RMS= 0.46296E-02 Markov E=    -404.2272102     t=   442842.8
Qu     110631 E=     -393.0566154192 steps=  498 RMS= 0.94765E-03 Markov E=    -404.2272102     t=   442844.2
Qu     110632 E=     -404.1371567540 steps=  541 RMS= 0.91285E-03 Markov E=    -404.2272102     t=   442846.0
Qu     110633 E=     -399.6610256553 steps=  401 RMS= 0.69391E-03 Markov E=    -404.1371568     t=   442847.1
Qu     110634 E=     -401.4511153056 steps=  401 RMS= 0.94898E-03 Markov E=    -399.6610257     t=   442848.2
Qu     110635 E=     -396.2615819179 steps=  754 RMS= 0.93785E-03 Markov E=    -401.4511153     t=   442850.8
Qu     110636 E=     -403.8518689310 steps=  403 RMS= 0.90005E-03 Markov E=    -401.4511153     t=   442852.0
Qu     110637 E=     -403.8518742284 steps=  395 RMS= 0.98299E-03 Markov E=    -403.8518689     t=   442853.1
Qu     110638 E=     -397.8629353200 steps=  425 RMS= 0.95588E-03 Markov E=    -403.8518742     t=   442854.3
Qu     110639 E=     -391.5723347356 steps=  448 RMS= 0.83550E-03 Markov E=    -403.8518742     t=   442855.5
Qu     110640 E=     -387.0224219475 steps=  585 RMS= 0.82189E-03 Markov E=    -403.8518742     t=   442857.4
Qu     110641 E=   147670.0971140574 steps= 4197 RMS= 0.65972E-03 Markov E=    -403.8518742     t=   442875.6
Qu     110642 E=     -403.8518770189 steps=  378 RMS= 0.83876E-03 Markov E=    -403.8518742     t=   442876.7
Qu     110643 E=     -401.7108634523 steps=  390 RMS= 0.95287E-03 Markov E=    -403.8518770     t=   442877.7
Qu     110644 E=     -387.9442565631 steps=  498 RMS= 0.89660E-03 Markov E=    -403.8518770     t=   442879.2
Qu     110645 E=     -400.7385048000 steps=  374 RMS= 0.93420E-03 Markov E=    -403.8518770     t=   442880.3
Qu     110646 E=     -389.9490544693 steps=  661 RMS= 0.99106E-03 Markov E=    -403.8518770     t=   442882.3
Qu     110647 E=     -401.8046965485 steps=  360 RMS= 0.98734E-03 Markov E=    -403.8518770     t=   442883.3
Qu     110648 E=     -391.4284834499 steps=  605 RMS= 0.95072E-03 Markov E=    -403.8518770     t=   442885.2
Qu     110649 E=     -402.1899673180 steps=  727 RMS= 0.93804E-03 Markov E=    -403.8518770     t=   442887.7
Qu     110650 E=     -388.7399325743 steps=  655 RMS= 0.84216E-03 Markov E=    -402.1899673     t=   442889.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     110651 E=     -398.7714123768 steps=  634 RMS= 0.66754E-03 Markov E=    -402.1899673     t=   442892.0
Qu     110652 E=     -402.1899604331 steps=  373 RMS= 0.98864E-03 Markov E=    -402.1899673     t=   442893.0
Qu     110653 E=     -399.8405055055 steps=  953 RMS= 0.91519E-03 Markov E=    -402.1899604     t=   442896.5
Qu     110654 E=     -391.9714953233 steps=  830 RMS= 0.44958E-03 Markov E=    -402.1899604     t=   442899.4
Qu     110655 E=     -400.5589807403 steps=  415 RMS= 0.98382E-03 Markov E=    -402.1899604     t=   442900.6
Qu     110656 E=     -402.1899610385 steps=  351 RMS= 0.82808E-03 Markov E=    -402.1899604     t=   442901.5
Qu     110657 E=     -388.5462293160 steps=  756 RMS= 0.69103E-03 Markov E=    -402.1899610     t=   442904.0
WARNING - Quench  110658  did not converge
Qu     110658 E=   947803.8781911021 steps=10000 RMS=  2.5859     Markov E=    -402.1899610     t=   442949.3
Qu     110659 E=     3343.7458264780 steps=  688 RMS= 0.67073E-03 Markov E=    -402.1899610     t=   442951.6
Qu     110660 E=     -394.0791737452 steps=  633 RMS= 0.69589E-03 Markov E=    -402.1899610     t=   442953.7
Qu     110661 E=     -397.4870862343 steps=  519 RMS= 0.86949E-03 Markov E=    -402.1899610     t=   442955.3
Qu     110662 E=     -402.1899577189 steps=  708 RMS= 0.61612E-03 Markov E=    -402.1899610     t=   442957.7
Qu     110663 E=     -372.6008745943 steps=  807 RMS= 0.95265E-03 Markov E=    -402.1899577     t=   442960.6
Qu     110664 E=     -396.6523971627 steps=  508 RMS= 0.98958E-03 Markov E=    -402.1899577     t=   442962.1
Qu     110665 E=     -392.3329445353 steps=  576 RMS= 0.87333E-03 Markov E=    -402.1899577     t=   442964.0
Qu     110666 E=     -400.3110473178 steps=  391 RMS= 0.94364E-03 Markov E=    -402.1899577     t=   442965.1
Qu     110667 E=     -393.7140400076 steps=  611 RMS= 0.90392E-03 Markov E=    -402.1899577     t=   442967.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110668  did not converge
Qu     110668 E=   552100.3712207458 steps= 6881 RMS= 0.70429E-02 Markov E=    -402.1899577     t=   442997.9
Qu     110669 E=     -400.1089804689 steps=  515 RMS= 0.90600E-03 Markov E=    -402.1899577     t=   442999.5
Qu     110670 E=     -392.7155410648 steps=  740 RMS= 0.99762E-03 Markov E=    -402.1899577     t=   443002.0
Qu     110671 E=     -385.1455691631 steps=  807 RMS= 0.91554E-03 Markov E=    -402.1899577     t=   443004.9
Qu     110672 E=     -387.8784853876 steps=  683 RMS= 0.91066E-03 Markov E=    -402.1899577     t=   443007.2
Qu     110673 E=     -386.0204416850 steps=  814 RMS= 0.95336E-03 Markov E=    -402.1899577     t=   443009.9
Qu     110674 E=     -402.3711990650 steps=  434 RMS= 0.98970E-03 Markov E=    -402.1899577     t=   443011.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110675  did not converge
Qu     110675 E=   948217.4041742302 steps= 9591 RMS= 0.43014E-01 Markov E=    -402.3711991     t=   443054.7
Qu     110676 E=     -403.4056874084 steps=  363 RMS= 0.96840E-03 Markov E=    -402.3711991     t=   443055.7
Qu     110677 E=     -398.6939138679 steps=  426 RMS= 0.94974E-03 Markov E=    -403.4056874     t=   443056.9
Qu     110678 E=     -399.7944388420 steps=  800 RMS= 0.48474E-03 Markov E=    -403.4056874     t=   443059.8
Qu     110679 E=     -388.9521735753 steps=  643 RMS= 0.91602E-03 Markov E=    -403.4056874     t=   443061.9
Qu     110680 E=     -395.0943930739 steps=  744 RMS= 0.89130E-03 Markov E=    -403.4056874     t=   443064.4
Qu     110681 E=     -403.1339591611 steps=  774 RMS= 0.96161E-03 Markov E=    -403.4056874     t=   443067.0
Qu     110682 E=     -403.1684367484 steps=  411 RMS= 0.73333E-03 Markov E=    -403.1339592     t=   443068.2
Qu     110683 E=     -383.0131457022 steps=  614 RMS= 0.90369E-03 Markov E=    -403.1684367     t=   443070.1
Qu     110684 E=     -383.4353442078 steps=  421 RMS= 0.72219E-03 Markov E=    -403.1684367     t=   443071.3
Qu     110685 E=     -384.2109882194 steps=  781 RMS= 0.71356E-03 Markov E=    -403.1684367     t=   443074.0
Qu     110686 E=     -403.1684159192 steps=  408 RMS= 0.91106E-03 Markov E=    -403.1684367     t=   443075.2
Qu     110687 E=     -397.5485853340 steps=  649 RMS= 0.98992E-03 Markov E=    -403.1684159     t=   443077.3
Qu     110688 E=     -403.1753030860 steps=  624 RMS= 0.85903E-03 Markov E=    -403.1684159     t=   443079.3
Qu     110689 E=     -403.1684168712 steps=  399 RMS= 0.96421E-03 Markov E=    -403.1753031     t=   443080.5
Qu     110690 E=     -396.2989236532 steps=  713 RMS= 0.97364E-03 Markov E=    -403.1684169     t=   443082.9
Qu     110691 E=     3316.4333383775 steps=  807 RMS= 0.85157E-03 Markov E=    -403.1684169     t=   443085.8
Qu     110692 E=     -393.4081945461 steps=  826 RMS= 0.65799E-03 Markov E=    -403.1684169     t=   443088.7
Qu     110693 E=     -389.2595054044 steps=  501 RMS= 0.79435E-03 Markov E=    -403.1684169     t=   443090.1
Qu     110694 E=     -391.0821587528 steps=  725 RMS= 0.69649E-03 Markov E=    -403.1684169     t=   443092.6
Qu     110695 E=     -403.0377177066 steps=  410 RMS= 0.96361E-03 Markov E=    -403.1684169     t=   443093.8
Qu     110696 E=     -404.3278512890 steps=  475 RMS= 0.94807E-03 Markov E=    -403.0377177     t=   443095.2
Qu     110697 E=     -404.3278917862 steps=  501 RMS= 0.84721E-03 Markov E=    -404.3278513     t=   443096.7
Qu     110698 E=     -403.1463070211 steps=  405 RMS= 0.76070E-03 Markov E=    -404.3278918     t=   443097.8
Qu     110699 E=     -391.9538788581 steps=  495 RMS= 0.96020E-03 Markov E=    -403.1463070     t=   443099.3
Qu     110700 E=     2095.5427250367 steps=  655 RMS= 0.93517E-03 Markov E=    -403.1463070     t=   443101.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     110701 E=     3292.8030706658 steps=  773 RMS= 0.67323E-03 Markov E=    -403.1463070     t=   443104.2
Qu     110702 E=     -403.1462974242 steps=  305 RMS= 0.88581E-03 Markov E=    -403.1463070     t=   443105.0
Qu     110703 E=     -389.8166373461 steps=  826 RMS= 0.96973E-03 Markov E=    -403.1462974     t=   443108.0
Qu     110704 E=   148439.3240544457 steps= 4315 RMS= 0.93674E-03 Markov E=    -403.1462974     t=   443126.7
WARNING - Quench  110705  did not converge
Qu     110705 E=  1038105.4149443480 steps=10000 RMS=  1.5781     Markov E=    -403.1462974     t=   443171.2
Qu     110706 E=     -388.5741449949 steps=  877 RMS= 0.99361E-03 Markov E=    -403.1462974     t=   443174.4
Qu     110707 E=     -403.1462996020 steps=  334 RMS= 0.87936E-03 Markov E=    -403.1462974     t=   443175.3
Qu     110708 E=     -403.1463079293 steps=  448 RMS= 0.83807E-03 Markov E=    -403.1462996     t=   443176.6
Qu     110709 E=     -396.6735014071 steps=  824 RMS= 0.84604E-03 Markov E=    -403.1463079     t=   443179.5
Qu     110710 E=     -404.3278637848 steps=  413 RMS= 0.97914E-03 Markov E=    -403.1463079     t=   443180.6
Qu     110711 E=     -376.6271772923 steps=  821 RMS= 0.65714E-03 Markov E=    -404.3278638     t=   443183.5
Qu     110712 E=     -404.3278656399 steps=  326 RMS= 0.93038E-03 Markov E=    -404.3278638     t=   443184.3
Qu     110713 E=     -398.7466347042 steps=  556 RMS= 0.98871E-03 Markov E=    -404.3278656     t=   443186.1
Qu     110714 E=     -399.9758077948 steps=  780 RMS= 0.99335E-03 Markov E=    -404.3278656     t=   443188.7
Qu     110715 E=     -386.0356337924 steps=  538 RMS= 0.91427E-03 Markov E=    -404.3278656     t=   443190.3
Qu     110716 E=     -404.3278745656 steps=  447 RMS= 0.98300E-03 Markov E=    -404.3278656     t=   443191.6
Qu     110717 E=     -394.8798637667 steps=  705 RMS= 0.97508E-03 Markov E=    -404.3278746     t=   443194.0
Qu     110718 E=     -404.3278412911 steps=  296 RMS= 0.98585E-03 Markov E=    -404.3278746     t=   443194.7
Qu     110719 E=     -399.9048596301 steps=  477 RMS= 0.90031E-03 Markov E=    -404.3278413     t=   443196.1
Qu     110720 E=     -396.2446103624 steps=  593 RMS= 0.86418E-03 Markov E=    -404.3278413     t=   443198.0
Qu     110721 E=     -374.4470832444 steps=  636 RMS= 0.92872E-03 Markov E=    -404.3278413     t=   443200.1
Qu     110722 E=     -382.3890292796 steps=  542 RMS= 0.87585E-03 Markov E=    -404.3278413     t=   443201.7
Qu     110723 E=     -387.9316373193 steps=  614 RMS= 0.78337E-03 Markov E=    -404.3278413     t=   443203.7
Qu     110724 E=     -400.3298587397 steps=  484 RMS= 0.86058E-03 Markov E=    -404.3278413     t=   443205.2
Qu     110725 E=     -398.7129850958 steps=  330 RMS= 0.77332E-03 Markov E=    -404.3278413     t=   443206.0
Qu     110726 E=     -404.3278578964 steps=  339 RMS= 0.79117E-03 Markov E=    -404.3278413     t=   443206.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110727  did not converge
Qu     110727 E=  2583730.5359808550 steps= 7110 RMS= 0.13307     Markov E=    -404.3278579     t=   443238.9
Qu     110728 E=     -393.2113624464 steps=  399 RMS= 0.74163E-03 Markov E=    -404.3278579     t=   443240.0
Qu     110729 E=     -404.3278666406 steps=  325 RMS= 0.97568E-03 Markov E=    -404.3278579     t=   443240.8
Qu     110730 E=     -399.3452251071 steps=  343 RMS= 0.92683E-03 Markov E=    -404.3278666     t=   443241.7
Qu     110731 E=     -404.3278756784 steps=  343 RMS= 0.60315E-03 Markov E=    -404.3278666     t=   443242.6
WARNING - Quench  110732  did not converge
Qu     110732 E=   938553.9136213759 steps=10000 RMS=  5.8369     Markov E=    -404.3278757     t=   443287.2
Qu     110733 E=     -404.3278652701 steps=  354 RMS= 0.90987E-03 Markov E=    -404.3278757     t=   443288.1
Qu     110734 E=     -404.3278645017 steps=  419 RMS= 0.89518E-03 Markov E=    -404.3278653     t=   443289.3
WARNING - Quench  110735  did not converge
Qu     110735 E=   600965.9076330704 steps=10000 RMS= 0.31560     Markov E=    -404.3278645     t=   443333.9
Qu     110736 E=     -404.3278568992 steps=  348 RMS= 0.99636E-03 Markov E=    -404.3278645     t=   443334.8
Qu     110737 E=     -386.2824641247 steps= 1001 RMS= 0.77346E-03 Markov E=    -404.3278569     t=   443338.4
Qu     110738 E=     -393.1198614860 steps=  481 RMS= 0.97964E-03 Markov E=    -404.3278569     t=   443339.8
Qu     110739 E=     -395.3547073598 steps=  478 RMS= 0.90113E-03 Markov E=    -404.3278569     t=   443341.2
Qu     110740 E=     -398.7129720300 steps=  371 RMS= 0.81640E-03 Markov E=    -404.3278569     t=   443342.2
Qu     110741 E=     -379.0400623451 steps=  718 RMS= 0.96022E-03 Markov E=    -398.7129720     t=   443344.5
Qu     110742 E=     -390.7138842125 steps=  576 RMS= 0.94477E-03 Markov E=    -398.7129720     t=   443346.3
Qu     110743 E=     -403.1462717282 steps=  332 RMS= 0.87162E-03 Markov E=    -398.7129720     t=   443347.2
Qu     110744 E=     -403.1462980555 steps=  406 RMS= 0.94885E-03 Markov E=    -403.1462717     t=   443348.3
Qu     110745 E=     -398.4378421699 steps=  493 RMS= 0.95112E-03 Markov E=    -403.1462981     t=   443349.8
Qu     110746 E=     2096.2356194355 steps=  491 RMS= 0.97514E-03 Markov E=    -403.1462981     t=   443351.2
Qu     110747 E=     -403.1463050300 steps=  387 RMS= 0.80794E-03 Markov E=    -403.1462981     t=   443352.3
Qu     110748 E=     -399.2246617238 steps=  654 RMS= 0.92506E-03 Markov E=    -403.1463050     t=   443354.4
Qu     110749 E=     -404.3278738284 steps=  662 RMS= 0.93185E-03 Markov E=    -403.1463050     t=   443356.6
Qu     110750 E=     -398.7129524365 steps=  374 RMS= 0.93494E-03 Markov E=    -404.3278738     t=   443357.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     110751 E=   148423.9486272665 steps= 4753 RMS= 0.85880E-03 Markov E=    -404.3278738     t=   443378.7
Qu     110752 E=     -404.3278707475 steps=  543 RMS= 0.99902E-03 Markov E=    -404.3278738     t=   443380.4
Qu     110753 E=     -396.9720857482 steps=  545 RMS= 0.95606E-03 Markov E=    -404.3278707     t=   443382.1
Qu     110754 E=     -404.3278845824 steps=  549 RMS= 0.98758E-03 Markov E=    -404.3278707     t=   443383.8
Qu     110755 E=     -387.1174974851 steps=  639 RMS= 0.93115E-03 Markov E=    -404.3278846     t=   443385.9
WARNING - Quench  110756  did not converge
Qu     110756 E=  1038073.6286375230 steps=10000 RMS= 0.82381     Markov E=    -404.3278846     t=   443430.8
Qu     110757 E=     -395.0967162552 steps=  735 RMS= 0.74616E-03 Markov E=    -404.3278846     t=   443433.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110758  did not converge
Qu     110758 E=   415896.9358600024 steps= 8752 RMS= 0.28399E-02 Markov E=    -404.3278846     t=   443473.3
Qu     110759 E=     -401.6915162738 steps=  412 RMS= 0.85623E-03 Markov E=    -404.3278846     t=   443474.5
Qu     110760 E=     -376.2439734854 steps=  879 RMS= 0.92842E-03 Markov E=    -404.3278846     t=   443477.6
Qu     110761 E=     -393.2511115200 steps=  532 RMS= 0.97437E-03 Markov E=    -404.3278846     t=   443479.2
Qu     110762 E=     -404.3278348230 steps=  318 RMS= 0.98347E-03 Markov E=    -404.3278846     t=   443480.1
Qu     110763 E=     -366.7125478462 steps=  739 RMS= 0.81643E-03 Markov E=    -404.3278348     t=   443482.6
Qu     110764 E=     -404.3278405809 steps=  339 RMS= 0.97138E-03 Markov E=    -404.3278348     t=   443483.5
Qu     110765 E=     -403.1463031248 steps=  441 RMS= 0.83083E-03 Markov E=    -404.3278406     t=   443484.8
Qu     110766 E=     -390.5720695936 steps=  697 RMS= 0.99667E-03 Markov E=    -403.1463031     t=   443487.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110767  did not converge
Qu     110767 E=   403140.1864672687 steps= 7226 RMS= 0.22806E-02 Markov E=    -403.1463031     t=   443519.4
Qu     110768 E=     -396.1953152217 steps=  662 RMS= 0.90981E-03 Markov E=    -403.1463031     t=   443521.6
Qu     110769 E=     -386.9562812669 steps=  713 RMS= 0.97918E-03 Markov E=    -403.1463031     t=   443524.1
Qu     110770 E=     -398.8833171418 steps=  482 RMS= 0.87439E-03 Markov E=    -403.1463031     t=   443525.5
Qu     110771 E=     -392.1364706293 steps=  497 RMS= 0.97820E-03 Markov E=    -403.1463031     t=   443527.0
Qu     110772 E=     3306.0763906218 steps=  687 RMS= 0.89112E-03 Markov E=    -403.1463031     t=   443529.4
Qu     110773 E=     -398.0175733233 steps=  575 RMS= 0.99201E-03 Markov E=    -403.1463031     t=   443531.2
Qu     110774 E=     -403.1178908464 steps=  428 RMS= 0.96816E-03 Markov E=    -403.1463031     t=   443532.4
Qu     110775 E=     -403.7990745364 steps=  364 RMS= 0.96970E-03 Markov E=    -403.1178908     t=   443533.4
Qu     110776 E=     2082.9805226167 steps=  499 RMS= 0.90196E-03 Markov E=    -403.7990745     t=   443534.9
Qu     110777 E=     -403.7990853779 steps=  360 RMS= 0.95348E-03 Markov E=    -403.7990745     t=   443535.8
Qu     110778 E=     -391.2006500635 steps=  466 RMS= 0.92221E-03 Markov E=    -403.7990854     t=   443537.2
Qu     110779 E=     -395.2658621340 steps=  379 RMS= 0.96529E-03 Markov E=    -403.7990854     t=   443538.3
Qu     110780 E=     -403.7990830553 steps=  330 RMS= 0.98739E-03 Markov E=    -403.7990854     t=   443539.1
Qu     110781 E=     -404.3423215208 steps=  411 RMS= 0.99606E-03 Markov E=    -403.7990831     t=   443540.3
Qu     110782 E=     -388.0578564096 steps=  603 RMS= 0.95535E-03 Markov E=    -404.3423215     t=   443542.3
Qu     110783 E=     -403.7990927190 steps=  332 RMS= 0.96010E-03 Markov E=    -404.3423215     t=   443543.1
Qu     110784 E=     -402.1767146240 steps=  334 RMS= 0.89312E-03 Markov E=    -403.7990927     t=   443544.0
Qu     110785 E=     -401.0737744078 steps=  567 RMS= 0.90198E-03 Markov E=    -403.7990927     t=   443545.8
Qu     110786 E=     -404.3592644892 steps=  485 RMS= 0.81551E-03 Markov E=    -403.7990927     t=   443547.2
Qu     110787 E=     -396.2583841751 steps=  813 RMS= 0.93152E-03 Markov E=    -404.3592645     t=   443550.1
Qu     110788 E=     -401.0570122593 steps=  492 RMS= 0.97991E-03 Markov E=    -404.3592645     t=   443551.6
Qu     110789 E=     -392.6629859595 steps=  733 RMS= 0.95184E-03 Markov E=    -404.3592645     t=   443554.0
Qu     110790 E=     -397.3538493492 steps=  351 RMS= 0.89242E-03 Markov E=    -404.3592645     t=   443555.0
Qu     110791 E=     -404.3278850157 steps=  402 RMS= 0.92398E-03 Markov E=    -404.3592645     t=   443556.1
Qu     110792 E=     -389.0131736320 steps=  731 RMS= 0.90293E-03 Markov E=    -404.3278850     t=   443558.5
Qu     110793 E=     -404.3294903630 steps=  624 RMS= 0.91222E-03 Markov E=    -404.3278850     t=   443560.5
Qu     110794 E=     -394.0532504981 steps=  770 RMS= 0.96949E-03 Markov E=    -404.3294904     t=   443563.1
Qu     110795 E=     -404.3278698354 steps=  478 RMS= 0.98486E-03 Markov E=    -404.3294904     t=   443564.6
WARNING - Quench  110796  did not converge
Qu     110796 E=  1642249.0167511820 steps=10000 RMS=  5.6269     Markov E=    -404.3278698     t=   443609.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110797  did not converge
Qu     110797 E=   402694.5866248664 steps= 6879 RMS= 0.29769E-02 Markov E=    -404.3278698     t=   443640.5
Qu     110798 E=     -391.1120181196 steps=  538 RMS= 0.92425E-03 Markov E=    -404.3278698     t=   443642.2
Qu     110799 E=     -401.6915008952 steps=  343 RMS= 0.88337E-03 Markov E=    -404.3278698     t=   443643.1
Qu     110800 E=     -404.3278622422 steps=  374 RMS= 0.97438E-03 Markov E=    -401.6915009     t=   443644.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     110801 E=   148681.1312517576 steps= 4659 RMS= 0.99981E-03 Markov E=    -404.3278622     t=   443664.7
Qu     110802 E=     -404.3278598979 steps=  370 RMS= 0.78106E-03 Markov E=    -404.3278622     t=   443665.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110803  did not converge
Qu     110803 E=     -390.4830007621 steps=  993 RMS= 0.22789E-01 Markov E=    -404.3278599     t=   443669.4
Qu     110804 E=     -390.4890722614 steps=  571 RMS= 0.93277E-03 Markov E=    -404.3278599     t=   443671.2
Qu     110805 E=     -384.3032162744 steps=  602 RMS= 0.95332E-03 Markov E=    -404.3278599     t=   443673.1
Qu     110806 E=     -385.1381390403 steps=  680 RMS= 0.87032E-03 Markov E=    -404.3278599     t=   443675.3
Qu     110807 E=     -386.7057418091 steps= 1027 RMS= 0.93772E-03 Markov E=    -404.3278599     t=   443679.0
Qu     110808 E=     -404.3278613239 steps=  365 RMS= 0.74483E-03 Markov E=    -404.3278599     t=   443680.0
Qu     110809 E=     -385.8231967124 steps=  645 RMS= 0.98994E-03 Markov E=    -404.3278613     t=   443682.1
Qu     110810 E=     -404.4037822040 steps=  504 RMS= 0.97435E-03 Markov E=    -404.3278613     t=   443683.6
Qu     110811 E=     -401.2345204323 steps=  557 RMS= 0.90456E-03 Markov E=    -404.4037822     t=   443685.4
Qu     110812 E=     -372.8940870561 steps=  893 RMS= 0.82602E-03 Markov E=    -404.4037822     t=   443688.6
Qu     110813 E=     -395.0966545260 steps=  786 RMS= 0.91512E-03 Markov E=    -404.4037822     t=   443691.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110814  did not converge
Qu     110814 E=   554585.2870022546 steps= 8812 RMS= 0.33255E-02 Markov E=    -404.4037822     t=   443731.3
Qu     110815 E=     -400.3298441623 steps=  424 RMS= 0.79499E-03 Markov E=    -404.4037822     t=   443732.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110816  did not converge
Qu     110816 E=   403140.1864577509 steps= 6969 RMS= 0.60968E-02 Markov E=    -404.4037822     t=   443763.7
Qu     110817 E=     -401.6915190184 steps=  399 RMS= 0.85455E-03 Markov E=    -404.4037822     t=   443764.8
Qu     110818 E=     -392.7282028712 steps=  433 RMS= 0.99689E-03 Markov E=    -404.4037822     t=   443766.0
Qu     110819 E=     -397.0995068161 steps=  556 RMS= 0.65381E-03 Markov E=    -404.4037822     t=   443767.8
Qu     110820 E=     -389.7298448944 steps=  742 RMS= 0.75203E-03 Markov E=    -404.4037822     t=   443770.4
Qu     110821 E=     -393.3588380152 steps=  708 RMS= 0.89822E-03 Markov E=    -404.4037822     t=   443772.8
Qu     110822 E=     -399.9381798650 steps=  638 RMS= 0.96507E-03 Markov E=    -404.4037822     t=   443774.9
Qu     110823 E=     -404.3278718341 steps=  329 RMS= 0.79205E-03 Markov E=    -404.4037822     t=   443775.7
Qu     110824 E=     -379.2625552135 steps=  891 RMS= 0.96598E-03 Markov E=    -404.3278718     t=   443778.9
WARNING - Quench  110825  did not converge
Qu     110825 E=   996482.1310696858 steps=10000 RMS=  5.6581     Markov E=    -404.3278718     t=   443823.7
Qu     110826 E=     -402.6907224892 steps=  433 RMS= 0.86577E-03 Markov E=    -404.3278718     t=   443824.9
Qu     110827 E=     -402.6907164756 steps=  458 RMS= 0.71786E-03 Markov E=    -402.6907225     t=   443826.3
Qu     110828 E=     -393.6408381122 steps=  869 RMS= 0.99971E-03 Markov E=    -402.6907165     t=   443829.3
Qu     110829 E=     -399.2246455350 steps=  652 RMS= 0.67476E-03 Markov E=    -402.6907165     t=   443831.5
Qu     110830 E=     -383.3819099997 steps=  738 RMS= 0.95137E-03 Markov E=    -402.6907165     t=   443834.0
Qu     110831 E=     -402.6907198808 steps=  481 RMS= 0.98932E-03 Markov E=    -402.6907165     t=   443835.5
Qu     110832 E=     -393.1198698920 steps=  517 RMS= 0.94202E-03 Markov E=    -402.6907199     t=   443837.0
Qu     110833 E=     -394.6218154941 steps=  529 RMS= 0.78974E-03 Markov E=    -402.6907199     t=   443838.7
Qu     110834 E=     -380.5296365328 steps= 1169 RMS= 0.61924E-03 Markov E=    -402.6907199     t=   443843.1
Qu     110835 E=     -385.0812580965 steps=  482 RMS= 0.99804E-03 Markov E=    -402.6907199     t=   443844.5
Qu     110836 E=     -402.6907018239 steps=  469 RMS= 0.97643E-03 Markov E=    -402.6907199     t=   443845.9
Qu     110837 E=     -402.6907174536 steps=  552 RMS= 0.99005E-03 Markov E=    -402.6907018     t=   443847.6
Qu     110838 E=     -376.1097642160 steps=  785 RMS= 0.83150E-03 Markov E=    -402.6907175     t=   443850.4
Qu     110839 E=     -387.1187369188 steps=  694 RMS= 0.95482E-03 Markov E=    -402.6907175     t=   443852.7
Qu     110840 E=     -396.5025694504 steps=  519 RMS= 0.86675E-03 Markov E=    -402.6907175     t=   443854.2
Qu     110841 E=     -402.6907156675 steps=  376 RMS= 0.80233E-03 Markov E=    -402.6907175     t=   443855.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110842  did not converge
Qu     110842 E=   402695.3628497460 steps= 6012 RMS= 0.18664E-02 Markov E=    -402.6907157     t=   443882.5
Qu     110843 E=     -403.0602515299 steps=  801 RMS= 0.90581E-03 Markov E=    -402.6907157     t=   443885.3
Qu     110844 E=     -401.1076912830 steps=  357 RMS= 0.90089E-03 Markov E=    -403.0602515     t=   443886.2
Qu     110845 E=     -383.7311572839 steps=  957 RMS= 0.68333E-03 Markov E=    -401.1076913     t=   443889.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110846  did not converge
Qu     110846 E=   416579.2143092477 steps= 9219 RMS= 0.17841E-02 Markov E=    -401.1076913     t=   443930.8
Qu     110847 E=     -394.9681668515 steps=  715 RMS= 0.85214E-03 Markov E=    -401.1076913     t=   443933.2
Qu     110848 E=     -382.1997960338 steps=  550 RMS= 0.99708E-03 Markov E=    -401.1076913     t=   443934.9
Qu     110849 E=     -401.3542777356 steps=  369 RMS= 0.90211E-03 Markov E=    -401.1076913     t=   443935.9
Qu     110850 E=     -386.6532462722 steps=  521 RMS= 0.94506E-03 Markov E=    -401.3542777     t=   443937.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     110851 E=     -380.2398681046 steps=  505 RMS= 0.87723E-03 Markov E=    -401.3542777     t=   443939.0
Qu     110852 E=     -386.1865168425 steps=  525 RMS= 0.96338E-03 Markov E=    -401.3542777     t=   443940.6
Qu     110853 E=     2105.4990507919 steps=  642 RMS= 0.85088E-03 Markov E=    -401.3542777     t=   443942.8
Qu     110854 E=     -376.5491030084 steps=  835 RMS= 0.86689E-03 Markov E=    -401.3542777     t=   443945.5
Qu     110855 E=     -399.2907546812 steps=  403 RMS= 0.88510E-03 Markov E=    -401.3542777     t=   443946.6
Qu     110856 E=     -389.8581153222 steps=  649 RMS= 0.98402E-03 Markov E=    -401.3542777     t=   443948.8
Qu     110857 E=     -394.2382567457 steps=  368 RMS= 0.81646E-03 Markov E=    -401.3542777     t=   443949.7
Qu     110858 E=     -402.6907277544 steps=  425 RMS= 0.95227E-03 Markov E=    -401.3542777     t=   443951.0
Qu     110859 E=     -384.8169263735 steps=  763 RMS= 0.75373E-03 Markov E=    -402.6907278     t=   443953.5
WARNING - Quench  110860  did not converge
Qu     110860 E=  1038083.6978891280 steps=10000 RMS=  2.5830     Markov E=    -402.6907278     t=   443998.4
Qu     110861 E=     -401.5140379227 steps=  455 RMS= 0.92258E-03 Markov E=    -402.6907278     t=   443999.7
Qu     110862 E=     -400.0225066748 steps=  402 RMS= 0.81308E-03 Markov E=    -402.6907278     t=   444000.9
Qu     110863 E=     -395.8820630121 steps=  826 RMS= 0.58317E-03 Markov E=    -400.0225067     t=   444003.8
Qu     110864 E=     -399.4456515917 steps=  474 RMS= 0.91363E-03 Markov E=    -400.0225067     t=   444005.2
Qu     110865 E=     -399.4456757786 steps=  365 RMS= 0.78902E-03 Markov E=    -399.4456516     t=   444006.2
Qu     110866 E=     -388.6666423174 steps=  741 RMS= 0.64912E-03 Markov E=    -399.4456758     t=   444008.7
Qu     110867 E=     -394.2440354658 steps=  751 RMS= 0.58545E-03 Markov E=    -399.4456758     t=   444011.3
Qu     110868 E=     -387.7522670132 steps=  520 RMS= 0.99892E-03 Markov E=    -399.4456758     t=   444012.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110869  did not converge
Qu     110869 E=   406107.6601152371 steps= 7191 RMS= 0.91963E-02 Markov E=    -399.4456758     t=   444045.2
Qu     110870 E=     -398.8699981323 steps=  874 RMS= 0.89913E-03 Markov E=    -399.4456758     t=   444048.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110871  did not converge
Qu     110871 E=   602276.7628299971 steps= 8878 RMS= 0.15997E-01 Markov E=    -398.8699981     t=   444088.1
Qu     110872 E=     -398.8698840585 steps=  407 RMS= 0.93753E-03 Markov E=    -398.8699981     t=   444089.2
Qu     110873 E=     -398.8700015533 steps=  421 RMS= 0.71280E-03 Markov E=    -398.8698841     t=   444090.3
Qu     110874 E=     -398.8699970008 steps=  426 RMS= 0.94244E-03 Markov E=    -398.8700016     t=   444091.5
Qu     110875 E=     -398.8700072191 steps=  430 RMS= 0.69140E-03 Markov E=    -398.8699970     t=   444092.7
Qu     110876 E=     -389.8288684253 steps=  452 RMS= 0.87239E-03 Markov E=    -398.8700072     t=   444094.0
Qu     110877 E=     -381.6376115551 steps=  831 RMS= 0.88018E-03 Markov E=    -398.8700072     t=   444096.8
Qu     110878 E=     -382.2888298060 steps=  823 RMS= 0.90053E-03 Markov E=    -398.8700072     t=   444099.6
Qu     110879 E=     -391.8465973420 steps=  574 RMS= 0.90023E-03 Markov E=    -398.8700072     t=   444101.4
Qu     110880 E=     -391.9241047883 steps=  646 RMS= 0.65085E-03 Markov E=    -398.8700072     t=   444103.5
Qu     110881 E=     -398.8798831739 steps=  608 RMS= 0.83990E-03 Markov E=    -398.8700072     t=   444105.4
Qu     110882 E=     -398.8699901954 steps=  438 RMS= 0.96711E-03 Markov E=    -398.8798832     t=   444106.7
WARNING - Quench  110883  did not converge
Qu     110883 E=   402778.6885351451 steps=10000 RMS= 0.23340E-01 Markov E=    -398.8699902     t=   444150.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110884  did not converge
Qu     110884 E=   602277.3028245427 steps= 8107 RMS= 0.32666E-02 Markov E=    -398.8699902     t=   444186.8
Qu     110885 E=     -386.7722252038 steps=  691 RMS= 0.83330E-03 Markov E=    -398.8699902     t=   444189.0
Qu     110886 E=     -391.3275012261 steps=  828 RMS= 0.87748E-03 Markov E=    -398.8699902     t=   444191.8
Qu     110887 E=     -395.6045605711 steps=  599 RMS= 0.58057E-03 Markov E=    -398.8699902     t=   444193.7
Qu     110888 E=     -400.0715329820 steps=  423 RMS= 0.94830E-03 Markov E=    -398.8699902     t=   444194.9
Qu     110889 E=     -397.6165347773 steps=  413 RMS= 0.72304E-03 Markov E=    -400.0715330     t=   444196.0
Qu     110890 E=     -373.1678002290 steps=  814 RMS= 0.94137E-03 Markov E=    -397.6165348     t=   444198.8
Qu     110891 E=     -393.4507182208 steps=  492 RMS= 0.96464E-03 Markov E=    -397.6165348     t=   444200.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110892  did not converge
Qu     110892 E=  1802890.2876367690 steps= 5842 RMS= 0.12973E-01 Markov E=    -397.6165348     t=   444226.3
Qu     110893 E=     -397.6164887390 steps=  633 RMS= 0.81026E-03 Markov E=    -397.6165348     t=   444228.4
Qu     110894 E=     -387.6686131077 steps=  867 RMS= 0.91827E-03 Markov E=    -397.6164887     t=   444231.5
Qu     110895 E=     -390.1689418624 steps=  633 RMS= 0.84081E-03 Markov E=    -397.6164887     t=   444233.5
Qu     110896 E=     -390.5492680237 steps=  448 RMS= 0.99529E-03 Markov E=    -397.6164887     t=   444234.7
Qu     110897 E=     -393.8207293598 steps=  671 RMS= 0.89978E-03 Markov E=    -397.6164887     t=   444237.0
Qu     110898 E=     -398.2034041542 steps=  532 RMS= 0.97273E-03 Markov E=    -397.6164887     t=   444238.6
Qu     110899 E=     -395.3416605795 steps=  493 RMS= 0.74184E-03 Markov E=    -398.2034042     t=   444240.0
Qu     110900 E=     -397.0033303774 steps=  534 RMS= 0.99997E-03 Markov E=    -398.2034042     t=   444241.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     110901 E=     -398.8669447493 steps=  456 RMS= 0.76539E-03 Markov E=    -397.0033304     t=   444243.1
Qu     110902 E=     -398.8669364673 steps=  382 RMS= 0.89926E-03 Markov E=    -398.8669447     t=   444244.1
Qu     110903 E=     -387.3500336614 steps=  680 RMS= 0.41891E-03 Markov E=    -398.8669365     t=   444246.5
Qu     110904 E=     -385.6546724258 steps=  462 RMS= 0.99062E-03 Markov E=    -398.8669365     t=   444247.7
Qu     110905 E=     -399.9647628961 steps=  508 RMS= 0.92341E-03 Markov E=    -398.8669365     t=   444249.3
Qu     110906 E=     -382.6645566758 steps=  553 RMS= 0.86486E-03 Markov E=    -399.9647629     t=   444250.8
Qu     110907 E=     -399.9648496159 steps=  268 RMS= 0.86522E-03 Markov E=    -399.9647629     t=   444251.5
Qu     110908 E=     -385.6714712045 steps=  431 RMS= 0.84566E-03 Markov E=    -399.9648496     t=   444252.7
Qu     110909 E=     -388.3076767344 steps=  874 RMS= 0.95377E-03 Markov E=    -399.9648496     t=   444255.8
Qu     110910 E=     -398.8913697758 steps=  673 RMS= 0.82188E-03 Markov E=    -399.9648496     t=   444258.1
Qu     110911 E=     -393.6668043119 steps=  891 RMS= 0.95780E-03 Markov E=    -398.8913698     t=   444261.3
Qu     110912 E=     -398.8913227617 steps=  372 RMS= 0.96918E-03 Markov E=    -398.8913698     t=   444262.3
WARNING - Quench  110913  did not converge
Qu     110913 E=   938563.7620618137 steps=10000 RMS=  1.7460     Markov E=    -398.8913228     t=   444306.2
Qu     110914 E=     -396.6406737458 steps=  778 RMS= 0.79540E-03 Markov E=    -398.8913228     t=   444308.9
Qu     110915 E=     -396.6407090785 steps=  405 RMS= 0.90041E-03 Markov E=    -396.6406737     t=   444310.0
Qu     110916 E=     -395.2217555082 steps=  595 RMS= 0.98431E-03 Markov E=    -396.6407091     t=   444312.0
Qu     110917 E=     -372.0078518045 steps=  631 RMS= 0.99896E-03 Markov E=    -396.6407091     t=   444314.0
Qu     110918 E=     -380.6962059832 steps=  559 RMS= 0.93801E-03 Markov E=    -396.6407091     t=   444315.8
Qu     110919 E=     -400.3297142649 steps=  630 RMS= 0.88141E-03 Markov E=    -396.6407091     t=   444317.9
Qu     110920 E=     -389.9862989902 steps=  521 RMS= 0.92533E-03 Markov E=    -400.3297143     t=   444319.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110921  did not converge
Qu     110921 E=  1729105.0863480310 steps= 7102 RMS= 0.25064E-01 Markov E=    -400.3297143     t=   444351.7
Qu     110922 E=     -397.7091131696 steps=  819 RMS= 0.83476E-03 Markov E=    -400.3297143     t=   444354.6
Qu     110923 E=     -400.3289197223 steps=  782 RMS= 0.93028E-03 Markov E=    -400.3297143     t=   444357.3
Qu     110924 E=     -388.5508094427 steps=  603 RMS= 0.94778E-03 Markov E=    -400.3289197     t=   444359.2
Qu     110925 E=     -402.6691962703 steps=  751 RMS= 0.78426E-03 Markov E=    -400.3289197     t=   444361.9
Qu     110926 E=     -399.5051030926 steps=  435 RMS= 0.98995E-03 Markov E=    -402.6691963     t=   444363.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110927  did not converge
Qu     110927 E=  1037692.7848136000 steps= 6398 RMS= 0.92704E-02 Markov E=    -402.6691963     t=   444391.9
Qu     110928 E=     -403.2733832066 steps=  335 RMS= 0.82661E-03 Markov E=    -402.6691963     t=   444392.8
Qu     110929 E=     -399.4450175476 steps=  762 RMS= 0.54803E-03 Markov E=    -403.2733832     t=   444395.5
Qu     110930 E=     -401.4798690893 steps=  493 RMS= 0.83885E-03 Markov E=    -403.2733832     t=   444397.0
Qu     110931 E=     -404.3184626541 steps=  460 RMS= 0.93285E-03 Markov E=    -403.2733832     t=   444398.3
Qu     110932 E=     -398.5599336750 steps=  471 RMS= 0.92934E-03 Markov E=    -404.3184627     t=   444399.7
Qu     110933 E=     -396.6603702301 steps=  745 RMS= 0.88974E-03 Markov E=    -404.3184627     t=   444402.3
WARNING - Quench  110934  did not converge
Qu     110934 E=   974553.6017177878 steps=10000 RMS=  1.2094     Markov E=    -404.3184627     t=   444447.6
Qu     110935 E=     -399.5628092825 steps=  431 RMS= 0.62341E-03 Markov E=    -404.3184627     t=   444448.8
Qu     110936 E=     -391.2643243122 steps=  571 RMS= 0.89349E-03 Markov E=    -404.3184627     t=   444450.6
Qu     110937 E=     -404.3184765091 steps=  605 RMS= 0.89734E-03 Markov E=    -404.3184627     t=   444452.6
Qu     110938 E=     -390.3183914388 steps=  679 RMS= 0.73555E-03 Markov E=    -404.3184765     t=   444454.8
Qu     110939 E=     -396.9608774369 steps=  309 RMS= 0.90674E-03 Markov E=    -404.3184765     t=   444455.6
Qu     110940 E=     -400.3943345428 steps=  506 RMS= 0.97427E-03 Markov E=    -404.3184765     t=   444457.1
Qu     110941 E=     -391.7723195149 steps=  652 RMS= 0.98087E-03 Markov E=    -404.3184765     t=   444459.2
Qu     110942 E=     -402.6691897617 steps=  642 RMS= 0.99881E-03 Markov E=    -404.3184765     t=   444461.4
Qu     110943 E=     -389.3979807710 steps=  599 RMS= 0.84216E-03 Markov E=    -404.3184765     t=   444463.3
Qu     110944 E=     -404.3184558078 steps=  436 RMS= 0.99042E-03 Markov E=    -404.3184765     t=   444464.5
Qu     110945 E=     -400.3943350227 steps=  497 RMS= 0.94282E-03 Markov E=    -404.3184558     t=   444466.0
Qu     110946 E=     -391.5718544232 steps=  570 RMS= 0.96193E-03 Markov E=    -404.3184558     t=   444467.8
Qu     110947 E=     -404.3184588064 steps=  566 RMS= 0.92341E-03 Markov E=    -404.3184558     t=   444469.7
Qu     110948 E=     -404.3184640454 steps=  361 RMS= 0.82112E-03 Markov E=    -404.3184588     t=   444470.6
Qu     110949 E=     -392.2749057011 steps=  490 RMS= 0.80148E-03 Markov E=    -404.3184640     t=   444472.1
Qu     110950 E=     -403.2733934975 steps=  353 RMS= 0.89324E-03 Markov E=    -404.3184640     t=   444473.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     110951 E=     -399.0171713640 steps=  373 RMS= 0.83340E-03 Markov E=    -403.2733935     t=   444474.0
WARNING - Quench  110952  did not converge
Qu     110952 E=   403137.2870668269 steps=10000 RMS= 0.95600E-01 Markov E=    -399.0171714     t=   444518.7
Qu     110953 E=     -403.2733992575 steps=  345 RMS= 0.76999E-03 Markov E=    -399.0171714     t=   444519.6
Qu     110954 E=     -403.7985109693 steps=  650 RMS= 0.89210E-03 Markov E=    -403.2733993     t=   444521.8
Qu     110955 E=     -396.6258098301 steps=  914 RMS= 0.89112E-03 Markov E=    -403.7985110     t=   444525.0
Qu     110956 E=     -398.7281562774 steps=  452 RMS= 0.99021E-03 Markov E=    -403.7985110     t=   444526.4
Qu     110957 E=     -405.0063615681 steps=  593 RMS= 0.97631E-03 Markov E=    -403.7985110     t=   444528.2
Qu     110958 E=     -404.9711038999 steps=  459 RMS= 0.94259E-03 Markov E=    -405.0063616     t=   444529.5
Qu     110959 E=     -399.9616539220 steps=  534 RMS= 0.85630E-03 Markov E=    -404.9711039     t=   444531.2
Qu     110960 E=     -404.9710684327 steps=  291 RMS= 0.91906E-03 Markov E=    -404.9711039     t=   444531.9
Qu     110961 E=     -391.4640568261 steps=  781 RMS= 0.99080E-03 Markov E=    -404.9710684     t=   444534.6
Qu     110962 E=     -404.9710913596 steps=  369 RMS= 0.86791E-03 Markov E=    -404.9710684     t=   444535.5
WARNING - Quench  110963  did not converge
Qu     110963 E=  1013207.9468200550 steps=10000 RMS= 0.10266     Markov E=    -404.9710914     t=   444580.1
Qu     110964 E=     -394.4596089906 steps=  671 RMS= 0.97031E-03 Markov E=    -404.9710914     t=   444582.4
Qu     110965 E=     -403.2681523439 steps=  296 RMS= 0.93483E-03 Markov E=    -404.9710914     t=   444583.1
Qu     110966 E=     -400.4631169994 steps=  661 RMS= 0.99142E-03 Markov E=    -403.2681523     t=   444585.3
Qu     110967 E=     -400.3129012681 steps=  428 RMS= 0.85345E-03 Markov E=    -400.4631170     t=   444586.5
Qu     110968 E=     -400.7976834193 steps=  693 RMS= 0.78661E-03 Markov E=    -400.3129013     t=   444588.8
Qu     110969 E=     -380.3149030476 steps=  715 RMS= 0.82802E-03 Markov E=    -400.7976834     t=   444591.2
Qu     110970 E=     -392.4072101941 steps=  536 RMS= 0.85482E-03 Markov E=    -400.7976834     t=   444592.9
Qu     110971 E=     -399.5506986409 steps=  868 RMS= 0.86384E-03 Markov E=    -400.7976834     t=   444595.8
Qu     110972 E=     -396.5358096447 steps=  827 RMS= 0.71043E-03 Markov E=    -400.7976834     t=   444598.8
Qu     110973 E=     -371.7176655407 steps=  818 RMS= 0.85057E-03 Markov E=    -400.7976834     t=   444601.7
Qu     110974 E=     -398.4716961849 steps=  640 RMS= 0.99065E-03 Markov E=    -400.7976834     t=   444603.8
Qu     110975 E=     -397.9969332362 steps=  742 RMS= 0.94127E-03 Markov E=    -398.4716962     t=   444606.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110976  did not converge
Qu     110976 E=   403040.4509881103 steps= 6600 RMS= 0.83460E-02 Markov E=    -397.9969332     t=   444635.9
Qu     110977 E=     -394.7507293935 steps=  710 RMS= 0.63835E-03 Markov E=    -397.9969332     t=   444638.2
Qu     110978 E=     -400.7657954720 steps=  639 RMS= 0.96694E-03 Markov E=    -397.9969332     t=   444640.3
Qu     110979 E=     -394.4251415398 steps=  516 RMS= 0.86794E-03 Markov E=    -400.7657955     t=   444641.9
Qu     110980 E=     -387.2861461900 steps=  969 RMS= 0.99392E-03 Markov E=    -400.7657955     t=   444645.3
Qu     110981 E=     -400.7657884510 steps=  346 RMS= 0.95276E-03 Markov E=    -400.7657955     t=   444646.2
Qu     110982 E=     -374.6217824419 steps=  708 RMS= 0.88496E-03 Markov E=    -400.7657885     t=   444648.6
Qu     110983 E=     -390.4992494770 steps=  848 RMS= 0.87898E-03 Markov E=    -400.7657885     t=   444651.5
Qu     110984 E=     -396.9245533014 steps=  566 RMS= 0.85887E-03 Markov E=    -400.7657885     t=   444653.3
Qu     110985 E=     -398.2052672630 steps=  485 RMS= 0.96224E-03 Markov E=    -400.7657885     t=   444654.7
Qu     110986 E=     -400.7657834528 steps=  481 RMS= 0.94292E-03 Markov E=    -400.7657885     t=   444656.1
Qu     110987 E=     2996.3057983217 steps=  783 RMS= 0.95685E-03 Markov E=    -400.7657835     t=   444658.8
Qu     110988 E=     -400.3128745782 steps=  583 RMS= 0.91271E-03 Markov E=    -400.7657835     t=   444660.7
Qu     110989 E=     -400.7658121902 steps=  403 RMS= 0.90075E-03 Markov E=    -400.7657835     t=   444661.8
Qu     110990 E=     -393.9418893806 steps=  879 RMS= 0.95481E-03 Markov E=    -400.7658122     t=   444664.7
Qu     110991 E=     -397.6087638646 steps=  405 RMS= 0.92408E-03 Markov E=    -400.7658122     t=   444665.8
Qu     110992 E=     -388.2214857358 steps=  723 RMS= 0.79482E-03 Markov E=    -400.7658122     t=   444668.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  110993  did not converge
Qu     110993 E=   403311.2449385356 steps= 9858 RMS= 0.11048E-01 Markov E=    -400.7658122     t=   444712.3
WARNING - Quench  110994  did not converge
Qu     110994 E=  1010562.5009422720 steps=10000 RMS=  12.989     Markov E=    -400.7658122     t=   444757.1
Qu     110995 E=     -389.2490397421 steps= 1047 RMS= 0.78967E-03 Markov E=    -400.7658122     t=   444760.9
Qu     110996 E=     -400.7658130885 steps=  326 RMS= 0.87827E-03 Markov E=    -400.7658122     t=   444761.7
Qu     110997 E=     -403.2681735050 steps=  431 RMS= 0.89367E-03 Markov E=    -400.7658131     t=   444762.9
Qu     110998 E=     -397.1440252008 steps=  797 RMS= 0.85551E-03 Markov E=    -403.2681735     t=   444765.7
Qu     110999 E=     -393.5655736714 steps=  869 RMS= 0.73264E-03 Markov E=    -403.2681735     t=   444768.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111000  did not converge
Qu     111000 E=   965757.2118941046 steps= 7429 RMS= 0.96197E-02 Markov E=    -403.2681735     t=   444801.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     111001 E=   148565.3546850210 steps= 5338 RMS= 0.81076E-03 Markov E=    -403.2681735     t=   444825.0
Qu     111002 E=     -386.0825537948 steps=  711 RMS= 0.83028E-03 Markov E=    -403.2681735     t=   444827.4
Qu     111003 E=     -398.3612902506 steps=  610 RMS= 0.92555E-03 Markov E=    -403.2681735     t=   444829.4
WARNING - Quench  111004  did not converge
Qu     111004 E=  1642249.8236097130 steps=10000 RMS=  1.1402     Markov E=    -403.2681735     t=   444872.4
Qu     111005 E=     -403.2681862899 steps=  456 RMS= 0.99849E-03 Markov E=    -403.2681735     t=   444873.7
Qu     111006 E=     -372.4287380052 steps=  832 RMS= 0.87585E-03 Markov E=    -403.2681863     t=   444876.7
Qu     111007 E=   415032.8331994718 steps= 9810 RMS= 0.81840E-03 Markov E=    -403.2681863     t=   444921.1
Qu     111008 E=     -404.9710984696 steps=  445 RMS= 0.91260E-03 Markov E=    -403.2681863     t=   444922.4
Qu     111009 E=     -387.4017576971 steps=  447 RMS= 0.98169E-03 Markov E=    -404.9710985     t=   444923.7
Qu     111010 E=     6722.1143357941 steps=  869 RMS= 0.91456E-03 Markov E=    -404.9710985     t=   444926.7
Qu     111011 E=     -399.6966244979 steps=  708 RMS= 0.93154E-03 Markov E=    -404.9710985     t=   444929.2
Qu     111012 E=     -404.9711024808 steps=  377 RMS= 0.67768E-03 Markov E=    -404.9710985     t=   444930.2
Qu     111013 E=     -373.8233320593 steps=  793 RMS= 0.99667E-03 Markov E=    -404.9711025     t=   444932.8
Qu     111014 E=     -387.3549419165 steps= 1060 RMS= 0.88549E-03 Markov E=    -404.9711025     t=   444936.7
Qu     111015 E=     -397.1775168583 steps=  367 RMS= 0.83320E-03 Markov E=    -404.9711025     t=   444937.7
Qu     111016 E=     -399.6797917659 steps=  727 RMS= 0.98382E-03 Markov E=    -404.9711025     t=   444940.1
Qu     111017 E=     -398.5365542195 steps=  659 RMS= 0.86843E-03 Markov E=    -404.9711025     t=   444942.4
Qu     111018 E=     -401.9639959776 steps=  341 RMS= 0.89401E-03 Markov E=    -404.9711025     t=   444943.2
Qu     111019 E=     -394.8796004783 steps=  504 RMS= 0.98937E-03 Markov E=    -404.9711025     t=   444944.8
Qu     111020 E=     -392.3269525756 steps=  618 RMS= 0.83165E-03 Markov E=    -404.9711025     t=   444946.8
Qu     111021 E=     -398.7363933043 steps=  873 RMS= 0.97426E-03 Markov E=    -404.9711025     t=   444949.8
WARNING - Quench  111022  did not converge
Qu     111022 E=   414317.0586249154 steps=10000 RMS= 0.35007     Markov E=    -404.9711025     t=   444994.9
Qu     111023 E=     -403.1901409807 steps=  667 RMS= 0.92098E-03 Markov E=    -404.9711025     t=   444997.1
Qu     111024 E=     -388.0616154092 steps=  585 RMS= 0.79488E-03 Markov E=    -403.1901410     t=   444999.0
Qu     111025 E=     -389.6191051004 steps=  946 RMS= 0.79072E-03 Markov E=    -403.1901410     t=   445002.2
Qu     111026 E=     -395.9683299329 steps=  688 RMS= 0.98914E-03 Markov E=    -403.1901410     t=   445004.5
Qu     111027 E=     -405.0018806114 steps=  481 RMS= 0.89483E-03 Markov E=    -403.1901410     t=   445005.9
Qu     111028 E=     -396.8676601051 steps=  735 RMS= 0.93959E-03 Markov E=    -405.0018806     t=   445008.4
Qu     111029 E=     -389.5811424156 steps=  664 RMS= 0.91240E-03 Markov E=    -405.0018806     t=   445010.5
Qu     111030 E=     -403.6240768349 steps=  680 RMS= 0.99122E-03 Markov E=    -405.0018806     t=   445012.8
Qu     111031 E=     -377.7905805369 steps=  756 RMS= 0.97076E-03 Markov E=    -403.6240768     t=   445015.4
Qu     111032 E=     -396.0672705057 steps=  719 RMS= 0.93738E-03 Markov E=    -403.6240768     t=   445017.7
Qu     111033 E=     -384.2808531440 steps=  595 RMS= 0.99949E-03 Markov E=    -403.6240768     t=   445019.6
Qu     111034 E=     -404.0328708224 steps=  718 RMS= 0.85524E-03 Markov E=    -403.6240768     t=   445022.0
Qu     111035 E=     -395.1535000020 steps=  445 RMS= 0.95526E-03 Markov E=    -404.0328708     t=   445023.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111036  did not converge
Qu     111036 E=     -380.2962911778 steps=  995 RMS= 0.50361E-02 Markov E=    -404.0328708     t=   445026.7
Qu     111037 E=     -404.4575299294 steps=  365 RMS= 0.82845E-03 Markov E=    -404.0328708     t=   445027.7
Qu     111038 E=     -404.5449705723 steps=  802 RMS= 0.99675E-03 Markov E=    -404.4575299     t=   445030.4
Qu     111039 E=     3277.3201002366 steps=  731 RMS= 0.77677E-03 Markov E=    -404.5449706     t=   445032.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111040  did not converge
Qu     111040 E=   149027.2092103683 steps=  211 RMS=  32.363     Markov E=    -404.5449706     t=   445034.6
THR  10 in SEG  1 has failed the amide bond check with angle60.149 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     111041 E=     -388.8245182880 steps=  796 RMS= 0.75280E-03 Markov E=    -404.5449706     t=   445037.4
Qu     111042 E=     -390.9560325145 steps=  690 RMS= 0.98158E-03 Markov E=    -404.5449706     t=   445039.7
Qu     111043 E=     -404.4546672977 steps=  382 RMS= 0.97894E-03 Markov E=    -404.5449706     t=   445040.7
Qu     111044 E=     -398.1201216599 steps=  562 RMS= 0.95752E-03 Markov E=    -404.4546673     t=   445042.5
Qu     111045 E=     -400.3250415670 steps=  377 RMS= 0.91028E-03 Markov E=    -404.4546673     t=   445043.5
Qu     111046 E=     -396.0127870224 steps=  812 RMS= 0.82132E-03 Markov E=    -404.4546673     t=   445046.4
Qu     111047 E=     -388.5884178771 steps=  539 RMS= 0.96453E-03 Markov E=    -404.4546673     t=   445048.1
Qu     111048 E=     -404.4546659859 steps=  517 RMS= 0.98096E-03 Markov E=    -404.4546673     t=   445049.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111049  did not converge
Qu     111049 E=   405156.0860480933 steps= 6886 RMS= 0.66181E-02 Markov E=    -404.4546660     t=   445080.1
WARNING - Quench  111050  did not converge
Qu     111050 E=  1672535.8788639870 steps=10000 RMS=  13.507     Markov E=    -404.4546660     t=   445124.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     111051 E=     -386.4480825094 steps=  754 RMS= 0.80631E-03 Markov E=    -404.4546660     t=   445127.3
Qu     111052 E=     -404.4546877589 steps=  817 RMS= 0.61791E-03 Markov E=    -404.4546660     t=   445130.2
Qu     111053 E=     -356.0439934521 steps=  720 RMS= 0.82369E-03 Markov E=    -404.4546878     t=   445132.6
Qu     111054 E=     -404.4546665133 steps=  390 RMS= 0.91001E-03 Markov E=    -404.4546878     t=   445133.7
Qu     111055 E=     -390.7143563589 steps=  694 RMS= 0.94144E-03 Markov E=    -404.4546665     t=   445136.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111056  did not converge
Qu     111056 E=     -392.2902668003 steps=  980 RMS=  24.676     Markov E=    -404.4546665     t=   445139.6
Qu     111057 E=     -404.4546743638 steps=  396 RMS= 0.94334E-03 Markov E=    -404.4546665     t=   445140.7
Qu     111058 E=     -398.7976274735 steps=  776 RMS= 0.68515E-03 Markov E=    -404.4546744     t=   445143.3
Qu     111059 E=     -402.2873732158 steps=  370 RMS= 0.97408E-03 Markov E=    -404.4546744     t=   445144.3
Qu     111060 E=     -395.9686141974 steps=  505 RMS= 0.86129E-03 Markov E=    -404.4546744     t=   445145.8
Qu     111061 E=     -389.5300168378 steps=  476 RMS= 0.95075E-03 Markov E=    -404.4546744     t=   445147.1
Qu     111062 E=     -402.7578160568 steps=  360 RMS= 0.80861E-03 Markov E=    -404.4546744     t=   445148.1
Qu     111063 E=     -404.4546794406 steps=  550 RMS= 0.89385E-03 Markov E=    -404.4546744     t=   445149.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111064  did not converge
Qu     111064 E=   606955.3028440048 steps= 6525 RMS= 0.12953E-01 Markov E=    -404.4546794     t=   445179.2
Qu     111065 E=     -382.3142417277 steps=  837 RMS= 0.88049E-03 Markov E=    -404.4546794     t=   445182.1
Qu     111066 E=     -382.6036715063 steps=  674 RMS= 0.86602E-03 Markov E=    -404.4546794     t=   445184.3
Qu     111067 E=     -393.5126187505 steps=  521 RMS= 0.82546E-03 Markov E=    -404.4546794     t=   445185.9
Qu     111068 E=     -404.4546720267 steps=  470 RMS= 0.99196E-03 Markov E=    -404.4546794     t=   445187.3
Qu     111069 E=     -404.4545845076 steps=  517 RMS= 0.89755E-03 Markov E=    -404.4546720     t=   445188.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111070  did not converge
Qu     111070 E=   564484.3568394921 steps= 8418 RMS= 0.29207E-02 Markov E=    -404.4545845     t=   445226.5
Qu     111071 E=     -404.4481313437 steps=  569 RMS= 0.75062E-03 Markov E=    -404.4545845     t=   445228.3
Qu     111072 E=     -399.1404399235 steps=  471 RMS= 0.99529E-03 Markov E=    -404.4481313     t=   445229.7
Qu     111073 E=     -399.1404502847 steps=  448 RMS= 0.61444E-03 Markov E=    -399.1404399     t=   445230.9
Qu     111074 E=     -398.6066617169 steps=  447 RMS= 0.92402E-03 Markov E=    -399.1404503     t=   445232.1
Qu     111075 E=     -391.9645152364 steps=  781 RMS= 0.87895E-03 Markov E=    -398.6066617     t=   445234.7
Qu     111076 E=     -398.6066233439 steps=  869 RMS= 0.99257E-03 Markov E=    -398.6066617     t=   445237.7
Qu     111077 E=     -392.7138331435 steps=  595 RMS= 0.82902E-03 Markov E=    -398.6066233     t=   445239.6
Qu     111078 E=     -389.8428321574 steps=  553 RMS= 0.73849E-03 Markov E=    -398.6066233     t=   445241.3
Qu     111079 E=     -393.8737249383 steps=  692 RMS= 0.95451E-03 Markov E=    -398.6066233     t=   445243.6
Qu     111080 E=     -391.9595749472 steps=  492 RMS= 0.93460E-03 Markov E=    -398.6066233     t=   445245.0
Qu     111081 E=     -398.6066722061 steps=  502 RMS= 0.84693E-03 Markov E=    -398.6066233     t=   445246.5
Qu     111082 E=   147372.0807489381 steps= 4665 RMS= 0.80503E-03 Markov E=    -398.6066722     t=   445265.8
Qu     111083 E=   147955.9504029233 steps= 4355 RMS= 0.76945E-03 Markov E=    -398.6066722     t=   445284.2
Qu     111084 E=     -397.4293315809 steps=  403 RMS= 0.97063E-03 Markov E=    -398.6066722     t=   445285.3
Qu     111085 E=     -393.7004258354 steps=  399 RMS= 0.97186E-03 Markov E=    -398.6066722     t=   445286.4
Qu     111086 E=     -388.1039733809 steps=  988 RMS= 0.72530E-03 Markov E=    -398.6066722     t=   445289.9
Qu     111087 E=     -392.6781137550 steps=  768 RMS= 0.96804E-03 Markov E=    -398.6066722     t=   445292.5
Qu     111088 E=     -398.3444739330 steps=  557 RMS= 0.89575E-03 Markov E=    -398.6066722     t=   445294.2
Qu     111089 E=     -380.8632079546 steps=  774 RMS= 0.84088E-03 Markov E=    -398.3444739     t=   445296.7
Qu     111090 E=     2096.1535304446 steps=  897 RMS= 0.95532E-03 Markov E=    -398.3444739     t=   445299.9
Qu     111091 E=     -392.7873718654 steps=  545 RMS= 0.88876E-03 Markov E=    -398.3444739     t=   445301.6
Qu     111092 E=     -395.5359243420 steps=  509 RMS= 0.87681E-03 Markov E=    -398.3444739     t=   445303.1
Qu     111093 E=     -389.0490255895 steps=  718 RMS= 0.98784E-03 Markov E=    -398.3444739     t=   445305.4
Qu     111094 E=     -398.3444622979 steps=  485 RMS= 0.93646E-03 Markov E=    -398.3444739     t=   445306.8
Qu     111095 E=     -393.7707128383 steps=  524 RMS= 0.74984E-03 Markov E=    -398.3444623     t=   445308.3
Qu     111096 E=     -396.8656871682 steps=  491 RMS= 0.90993E-03 Markov E=    -398.3444623     t=   445309.8
Qu     111097 E=     -398.5441804915 steps=  558 RMS= 0.90486E-03 Markov E=    -396.8656872     t=   445311.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111098  did not converge
Qu     111098 E=     -382.0584040064 steps=  994 RMS= 0.74089E-02 Markov E=    -398.5441805     t=   445315.1
Qu     111099 E=     -366.9320541003 steps=  536 RMS= 0.98996E-03 Markov E=    -398.5441805     t=   445316.8
Qu     111100 E=     -397.1552953748 steps=  764 RMS= 0.86491E-03 Markov E=    -398.5441805     t=   445319.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     111101 E=     -383.6221806362 steps=  535 RMS= 0.99611E-03 Markov E=    -398.5441805     t=   445321.1
Qu     111102 E=     -384.2336499150 steps= 1135 RMS= 0.85362E-03 Markov E=    -398.5441805     t=   445325.2
Qu     111103 E=     -398.3444103275 steps=  662 RMS= 0.95726E-03 Markov E=    -398.5441805     t=   445327.4
Qu     111104 E=     -403.7319625882 steps=  609 RMS= 0.78640E-03 Markov E=    -398.3444103     t=   445329.3
Qu     111105 E=     -371.1466861352 steps=  916 RMS= 0.72898E-03 Markov E=    -403.7319626     t=   445332.6
Qu     111106 E=     -399.3700235860 steps=  600 RMS= 0.90550E-03 Markov E=    -403.7319626     t=   445334.5
Qu     111107 E=     -395.4173362915 steps=  798 RMS= 0.78430E-03 Markov E=    -403.7319626     t=   445337.3
Qu     111108 E=     -403.7319658200 steps=  501 RMS= 0.98521E-03 Markov E=    -403.7319626     t=   445338.8
Qu     111109 E=     -389.6370707737 steps=  585 RMS= 0.84902E-03 Markov E=    -403.7319658     t=   445340.5
Qu     111110 E=     -402.5142478517 steps=  408 RMS= 0.94614E-03 Markov E=    -403.7319658     t=   445341.7
Qu     111111 E=     -388.7249328912 steps=  812 RMS= 0.88744E-03 Markov E=    -403.7319658     t=   445344.5
Qu     111112 E=     -396.8656876505 steps=  513 RMS= 0.91221E-03 Markov E=    -403.7319658     t=   445346.1
Qu     111113 E=     -396.1049966147 steps=  552 RMS= 0.77941E-03 Markov E=    -403.7319658     t=   445347.8
Qu     111114 E=     -398.3113863616 steps=  652 RMS= 0.84850E-03 Markov E=    -403.7319658     t=   445349.9
Qu     111115 E=     -398.3113157663 steps=  519 RMS= 0.92641E-03 Markov E=    -403.7319658     t=   445351.5
Qu     111116 E=     -403.9686405588 steps=  478 RMS= 0.95618E-03 Markov E=    -403.7319658     t=   445352.9
Qu     111117 E=     -403.9686534277 steps=  544 RMS= 0.69158E-03 Markov E=    -403.9686406     t=   445354.6
Qu     111118 E=     -393.9449322162 steps=  533 RMS= 0.69345E-03 Markov E=    -403.9686534     t=   445356.2
Qu     111119 E=     -388.0247350033 steps=  661 RMS= 0.83180E-03 Markov E=    -403.9686534     t=   445358.3
Qu     111120 E=     -404.4546529364 steps=  382 RMS= 0.96500E-03 Markov E=    -403.9686534     t=   445359.4
Qu     111121 E=     -404.4546771403 steps=  486 RMS= 0.77626E-03 Markov E=    -404.4546529     t=   445360.8
Qu     111122 E=     -375.8127889176 steps=  534 RMS= 0.97991E-03 Markov E=    -404.4546771     t=   445362.4
Qu     111123 E=     -404.4546563761 steps=  385 RMS= 0.96936E-03 Markov E=    -404.4546771     t=   445363.5
Qu     111124 E=     -393.4108188044 steps=  445 RMS= 0.99200E-03 Markov E=    -404.4546564     t=   445364.7
Qu     111125 E=     -403.9686306716 steps=  549 RMS= 0.93614E-03 Markov E=    -404.4546564     t=   445366.5
Qu     111126 E=     -387.9227332855 steps=  926 RMS= 0.85814E-03 Markov E=    -404.4546564     t=   445369.7
Qu     111127 E=     -388.0203974001 steps=  894 RMS= 0.95512E-03 Markov E=    -404.4546564     t=   445372.8
Qu     111128 E=     -398.1945165639 steps=  436 RMS= 0.85695E-03 Markov E=    -404.4546564     t=   445374.0
Qu     111129 E=     -382.9373820288 steps=  946 RMS= 0.77128E-03 Markov E=    -404.4546564     t=   445377.4
Qu     111130 E=     -398.6066897100 steps=  533 RMS= 0.82440E-03 Markov E=    -404.4546564     t=   445379.0
Qu     111131 E=     -389.6865069971 steps=  729 RMS= 0.81517E-03 Markov E=    -404.4546564     t=   445381.5
Qu     111132 E=     -390.8087359468 steps=  759 RMS= 0.92127E-03 Markov E=    -404.4546564     t=   445384.0
Qu     111133 E=     -395.5486168238 steps=  523 RMS= 0.95183E-03 Markov E=    -404.4546564     t=   445385.7
Qu     111134 E=     -403.9686289291 steps=  377 RMS= 0.89630E-03 Markov E=    -404.4546564     t=   445386.7
Qu     111135 E=     -403.9686323194 steps=  498 RMS= 0.84746E-03 Markov E=    -403.9686289     t=   445388.1
Qu     111136 E=     -396.3228943227 steps=  605 RMS= 0.69439E-03 Markov E=    -403.9686323     t=   445390.1
Qu     111137 E=     -399.8438572989 steps=  473 RMS= 0.94972E-03 Markov E=    -403.9686323     t=   445391.5
Qu     111138 E=     -395.2531875146 steps=  710 RMS= 0.91566E-03 Markov E=    -399.8438573     t=   445393.8
Qu     111139 E=     -392.2049087025 steps=  653 RMS= 0.95636E-03 Markov E=    -399.8438573     t=   445395.9
Qu     111140 E=     -381.7927083408 steps=  563 RMS= 0.97098E-03 Markov E=    -399.8438573     t=   445397.7
Qu     111141 E=     -399.7482491047 steps=  444 RMS= 0.96098E-03 Markov E=    -399.8438573     t=   445399.0
Qu     111142 E=     2992.3918952384 steps=  795 RMS= 0.98125E-03 Markov E=    -399.7482491     t=   445401.8
Qu     111143 E=     -400.0053534461 steps=  429 RMS= 0.81915E-03 Markov E=    -399.7482491     t=   445403.0
Qu     111144 E=     -392.8521537834 steps=  588 RMS= 0.90412E-03 Markov E=    -400.0053534     t=   445404.9
Qu     111145 E=     -393.1588393093 steps=  496 RMS= 0.78628E-03 Markov E=    -400.0053534     t=   445406.4
Qu     111146 E=     -376.2345498981 steps=  649 RMS= 0.93046E-03 Markov E=    -400.0053534     t=   445408.5
Qu     111147 E=     2972.1673881784 steps=  563 RMS= 0.89577E-03 Markov E=    -400.0053534     t=   445410.3
Qu     111148 E=     -401.7213192066 steps=  363 RMS= 0.90626E-03 Markov E=    -400.0053534     t=   445411.3
Qu     111149 E=     -399.3182999867 steps=  686 RMS= 0.97611E-03 Markov E=    -401.7213192     t=   445413.7
Qu     111150 E=     -394.9378657257 steps=  845 RMS= 0.85669E-03 Markov E=    -401.7213192     t=   445416.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     111151 E=     -399.8438460031 steps=  359 RMS= 0.70219E-03 Markov E=    -401.7213192     t=   445417.6
Qu     111152 E=     -383.5275029095 steps=  816 RMS= 0.75199E-03 Markov E=    -401.7213192     t=   445420.5
Qu     111153 E=     -393.8686598310 steps=  706 RMS= 0.93517E-03 Markov E=    -401.7213192     t=   445422.8
Qu     111154 E=     -401.7213358373 steps=  518 RMS= 0.83906E-03 Markov E=    -401.7213192     t=   445424.4
Qu     111155 E=   146675.0827209029 steps= 3712 RMS= 0.99833E-03 Markov E=    -401.7213358     t=   445440.8
Qu     111156 E=     -401.7233017398 steps=  494 RMS= 0.80432E-03 Markov E=    -401.7213358     t=   445442.3
Qu     111157 E=     -399.7482301781 steps=  333 RMS= 0.90628E-03 Markov E=    -401.7233017     t=   445443.1
Qu     111158 E=     -395.4023565984 steps=  464 RMS= 0.90680E-03 Markov E=    -401.7233017     t=   445444.4
Qu     111159 E=     -393.0407486068 steps=  872 RMS= 0.97119E-03 Markov E=    -401.7233017     t=   445447.6
Qu     111160 E=     -399.8438592160 steps=  360 RMS= 0.78235E-03 Markov E=    -401.7233017     t=   445448.5
Qu     111161 E=     -382.0104367135 steps=  866 RMS= 0.99525E-03 Markov E=    -399.8438592     t=   445451.6
Qu     111162 E=     -401.7213321018 steps=  756 RMS= 0.82776E-03 Markov E=    -399.8438592     t=   445454.2
Qu     111163 E=     -401.3910190511 steps=  759 RMS= 0.92112E-03 Markov E=    -401.7213321     t=   445456.9
Qu     111164 E=     -401.7213204632 steps=  368 RMS= 0.99761E-03 Markov E=    -401.7213321     t=   445457.8
Qu     111165 E=     -384.4835343967 steps=  754 RMS= 0.98746E-03 Markov E=    -401.7213205     t=   445460.3
Qu     111166 E=     -394.8046792839 steps=  707 RMS= 0.86549E-03 Markov E=    -401.7213205     t=   445462.7
Qu     111167 E=     -384.6611737322 steps=  938 RMS= 0.82699E-03 Markov E=    -401.7213205     t=   445465.9
Qu     111168 E=     -401.7213238239 steps=  387 RMS= 0.84515E-03 Markov E=    -401.7213205     t=   445466.9
Qu     111169 E=     -396.6680165897 steps=  777 RMS= 0.80969E-03 Markov E=    -401.7213238     t=   445469.7
Qu     111170 E=     -401.7213231086 steps=  467 RMS= 0.87295E-03 Markov E=    -401.7213238     t=   445471.0
Qu     111171 E=     -395.2731256059 steps=  882 RMS= 0.84162E-03 Markov E=    -401.7213231     t=   445474.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111172  did not converge
Qu     111172 E=   389701.3647969386 steps= 8163 RMS= 0.25844E-02 Markov E=    -401.7213231     t=   445511.6
Qu     111173 E=     -401.3909994763 steps=  763 RMS= 0.76213E-03 Markov E=    -401.7213231     t=   445514.2
Qu     111174 E=     -401.3909917654 steps=  471 RMS= 0.87214E-03 Markov E=    -401.3909995     t=   445515.6
Qu     111175 E=     -388.3284473573 steps=  503 RMS= 0.74448E-03 Markov E=    -401.3909918     t=   445517.0
Qu     111176 E=     -401.3910197096 steps=  420 RMS= 0.90658E-03 Markov E=    -401.3909918     t=   445518.2
Qu     111177 E=     -401.3909807033 steps=  333 RMS= 0.91082E-03 Markov E=    -401.3910197     t=   445519.1
Qu     111178 E=     -373.0577889528 steps=  633 RMS= 0.94485E-03 Markov E=    -401.3909807     t=   445521.1
Qu     111179 E=     -395.2871714708 steps=  735 RMS= 0.99124E-03 Markov E=    -401.3909807     t=   445523.5
Qu     111180 E=     -395.9033680581 steps=  542 RMS= 0.90705E-03 Markov E=    -401.3909807     t=   445525.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111181  did not converge
Qu     111181 E=   153853.7358633119 steps=  226 RMS=  150.88     Markov E=    -401.3909807     t=   445527.5
THR   3 in SEG  1 has failed the amide bond check with angle67.770 IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     111182 E=     -395.5832208310 steps=  729 RMS= 0.80318E-03 Markov E=    -401.3909807     t=   445530.0
Qu     111183 E=     -401.7213322706 steps=  354 RMS= 0.83729E-03 Markov E=    -401.3909807     t=   445530.9
Qu     111184 E=     -394.2018086179 steps=  476 RMS= 0.97573E-03 Markov E=    -401.7213323     t=   445532.3
Qu     111185 E=     -399.8438534975 steps=  335 RMS= 0.93078E-03 Markov E=    -401.7213323     t=   445533.2
Qu     111186 E=     -396.9989186812 steps=  800 RMS= 0.70850E-03 Markov E=    -399.8438535     t=   445535.9
Qu     111187 E=     -401.7213356884 steps=  367 RMS= 0.65703E-03 Markov E=    -399.8438535     t=   445536.9
Qu     111188 E=     -401.7213187329 steps=  385 RMS= 0.94210E-03 Markov E=    -401.7213357     t=   445538.0
Qu     111189 E=     -401.7213296444 steps=  484 RMS= 0.93984E-03 Markov E=    -401.7213187     t=   445539.4
Qu     111190 E=     -374.0362748999 steps=  784 RMS= 0.95861E-03 Markov E=    -401.7213296     t=   445542.1
Qu     111191 E=     -401.7213297674 steps=  433 RMS= 0.95296E-03 Markov E=    -401.7213296     t=   445543.4
Qu     111192 E=     -388.9021598311 steps=  819 RMS= 0.94599E-03 Markov E=    -401.7213298     t=   445546.2
Qu     111193 E=     -382.1164926198 steps= 1250 RMS= 0.80585E-03 Markov E=    -401.7213298     t=   445550.4
Qu     111194 E=     -398.6596947801 steps=  802 RMS= 0.77198E-03 Markov E=    -401.7213298     t=   445553.2
Qu     111195 E=     -383.9316954119 steps=  909 RMS= 0.92145E-03 Markov E=    -401.7213298     t=   445556.4
Qu     111196 E=     -399.5542033585 steps=  643 RMS= 0.98959E-03 Markov E=    -401.7213298     t=   445558.4
Qu     111197 E=     -398.8072515143 steps=  688 RMS= 0.70501E-03 Markov E=    -401.7213298     t=   445560.7
Qu     111198 E=     -396.6595527723 steps=  438 RMS= 0.91549E-03 Markov E=    -398.8072515     t=   445562.0
Qu     111199 E=     -394.2003759026 steps=  676 RMS= 0.78345E-03 Markov E=    -398.8072515     t=   445564.2
Qu     111200 E=     -394.8066154460 steps=  563 RMS= 0.99952E-03 Markov E=    -398.8072515     t=   445565.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     111201 E=     -393.9107357156 steps=  622 RMS= 0.80988E-03 Markov E=    -398.8072515     t=   445568.0
Qu     111202 E=     -389.2614549453 steps=  479 RMS= 0.67000E-03 Markov E=    -398.8072515     t=   445569.4
Qu     111203 E=     -398.8071100274 steps=  378 RMS= 0.87877E-03 Markov E=    -398.8072515     t=   445570.4
Qu     111204 E=     -390.8244662116 steps=  787 RMS= 0.71015E-03 Markov E=    -398.8071100     t=   445573.1
WARNING - Quench  111205  did not converge
Qu     111205 E=  1166945.2467393660 steps=10000 RMS= 0.62651     Markov E=    -398.8071100     t=   445618.1
Qu     111206 E=     -392.5096042951 steps=  794 RMS= 0.99949E-03 Markov E=    -398.8071100     t=   445620.7
Qu     111207 E=     -387.6704285922 steps=  513 RMS= 0.98190E-03 Markov E=    -398.8071100     t=   445622.3
Qu     111208 E=   147171.7252060591 steps= 6204 RMS= 0.91084E-03 Markov E=    -398.8071100     t=   445648.5
Qu     111209 E=     -396.4480766693 steps=  457 RMS= 0.95645E-03 Markov E=    -398.8071100     t=   445649.8
Qu     111210 E=     -400.8120093405 steps=  585 RMS= 0.98953E-03 Markov E=    -398.8071100     t=   445651.7
Qu     111211 E=     -390.3124637659 steps=  584 RMS= 0.70168E-03 Markov E=    -400.8120093     t=   445653.4
Qu     111212 E=     -398.8070799310 steps=  610 RMS= 0.94272E-03 Markov E=    -400.8120093     t=   445655.4
Qu     111213 E=     -388.1714380563 steps=  800 RMS= 0.70201E-03 Markov E=    -400.8120093     t=   445658.1
Qu     111214 E=     -398.8071012719 steps=  408 RMS= 0.79535E-03 Markov E=    -400.8120093     t=   445659.2
Qu     111215 E=     -391.7395792462 steps=  625 RMS= 0.99598E-03 Markov E=    -400.8120093     t=   445661.3
Qu     111216 E=     3311.8436991859 steps=  431 RMS= 0.90819E-03 Markov E=    -400.8120093     t=   445662.5
Qu     111217 E=     -398.8071256150 steps=  502 RMS= 0.83083E-03 Markov E=    -400.8120093     t=   445664.0
Qu     111218 E=     -401.3055368511 steps=  480 RMS= 0.98359E-03 Markov E=    -398.8071256     t=   445665.4
Qu     111219 E=     -396.8605899365 steps=  637 RMS= 0.71303E-03 Markov E=    -401.3055369     t=   445667.5
Qu     111220 E=     -400.9248760085 steps=  332 RMS= 0.86761E-03 Markov E=    -401.3055369     t=   445668.3
Qu     111221 E=     -393.1223736638 steps=  352 RMS= 0.91833E-03 Markov E=    -400.9248760     t=   445669.2
Qu     111222 E=     -389.2261139795 steps=  857 RMS= 0.79422E-03 Markov E=    -400.9248760     t=   445672.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111223  did not converge
Qu     111223 E=   557434.1516063492 steps= 6896 RMS= 0.37152E-02 Markov E=    -400.9248760     t=   445703.2
Qu     111224 E=     -365.9984853662 steps=  890 RMS= 0.80922E-03 Markov E=    -400.9248760     t=   445706.4
Qu     111225 E=     -383.4873375821 steps=  755 RMS= 0.99102E-03 Markov E=    -400.9248760     t=   445709.0
Qu     111226 E=     -401.3340007363 steps=  397 RMS= 0.90847E-03 Markov E=    -400.9248760     t=   445710.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111227  did not converge
Qu     111227 E=   552093.9335056911 steps= 5495 RMS= 0.78528E-02 Markov E=    -401.3340007     t=   445734.9
Qu     111228 E=     -389.8126704712 steps=  451 RMS= 0.85935E-03 Markov E=    -401.3340007     t=   445736.2
Qu     111229 E=     -381.4493186555 steps= 1225 RMS= 0.82169E-03 Markov E=    -401.3340007     t=   445740.8
Qu     111230 E=     -397.7758163314 steps=  446 RMS= 0.91736E-03 Markov E=    -401.3340007     t=   445742.1
Qu     111231 E=     -398.3566999107 steps=  566 RMS= 0.92796E-03 Markov E=    -401.3340007     t=   445743.8
Qu     111232 E=     -377.9576045479 steps=  730 RMS= 0.84732E-03 Markov E=    -398.3566999     t=   445746.2
Qu     111233 E=     -398.3501630194 steps=  537 RMS= 0.88365E-03 Markov E=    -398.3566999     t=   445747.9
Qu     111234 E=     -384.7020977916 steps=  829 RMS= 0.95506E-03 Markov E=    -398.3501630     t=   445750.7
Qu     111235 E=     -397.7512360866 steps=  934 RMS= 0.92205E-03 Markov E=    -398.3501630     t=   445754.1
WARNING - Quench  111236  did not converge
Qu     111236 E=  1038605.3162408780 steps=10000 RMS=  4.4938     Markov E=    -397.7512361     t=   445798.6
Qu     111237 E=     -366.5006289779 steps=  693 RMS= 0.81837E-03 Markov E=    -397.7512361     t=   445801.0
Qu     111238 E=     -393.9915709017 steps=  619 RMS= 0.86515E-03 Markov E=    -397.7512361     t=   445803.1
Qu     111239 E=     -397.0792758205 steps=  454 RMS= 0.96430E-03 Markov E=    -397.7512361     t=   445804.4
Qu     111240 E=     -394.9876090542 steps=  839 RMS= 0.90084E-03 Markov E=    -397.7512361     t=   445807.3
Qu     111241 E=     -386.9088688611 steps=  643 RMS= 0.67217E-03 Markov E=    -394.9876091     t=   445809.4
Qu     111242 E=     -387.3752884778 steps=  847 RMS= 0.92669E-03 Markov E=    -394.9876091     t=   445812.4
Qu     111243 E=     3272.5085059571 steps=  752 RMS= 0.81586E-03 Markov E=    -394.9876091     t=   445815.0
Qu     111244 E=     -383.1833478356 steps=  513 RMS= 0.93842E-03 Markov E=    -394.9876091     t=   445816.5
Qu     111245 E=     -393.9276770752 steps=  655 RMS= 0.99321E-03 Markov E=    -394.9876091     t=   445818.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111246  did not converge
Qu     111246 E=     -386.8635755470 steps=  997 RMS= 0.47144E-01 Markov E=    -393.9276771     t=   445822.4
Qu     111247 E=     -393.8110229608 steps=  563 RMS= 0.83608E-03 Markov E=    -393.9276771     t=   445824.2
Qu     111248 E=     -398.1207941824 steps=  594 RMS= 0.73712E-03 Markov E=    -393.8110230     t=   445826.1
Qu     111249 E=     -398.1031511801 steps=  340 RMS= 0.86304E-03 Markov E=    -398.1207942     t=   445826.9
Qu     111250 E=     -395.9726634699 steps=  500 RMS= 0.91001E-03 Markov E=    -398.1031512     t=   445828.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     111251 E=     -392.1552329338 steps=  639 RMS= 0.68450E-03 Markov E=    -398.1031512     t=   445830.6
Qu     111252 E=     -399.6766735329 steps=  746 RMS= 0.81887E-03 Markov E=    -398.1031512     t=   445833.1
Qu     111253 E=     -381.3675066130 steps=  670 RMS= 0.81039E-03 Markov E=    -399.6766735     t=   445835.3
Qu     111254 E=     -396.4762600767 steps=  501 RMS= 0.98911E-03 Markov E=    -399.6766735     t=   445836.8
Qu     111255 E=     -395.2098231761 steps=  478 RMS= 0.76196E-03 Markov E=    -399.6766735     t=   445838.1
Qu     111256 E=     -381.9537351613 steps=  584 RMS= 0.95356E-03 Markov E=    -399.6766735     t=   445840.0
Qu     111257 E=     -390.2950487638 steps=  743 RMS= 0.98393E-03 Markov E=    -399.6766735     t=   445842.5
Qu     111258 E=     -399.2373660909 steps=  451 RMS= 0.96378E-03 Markov E=    -399.6766735     t=   445843.8
Qu     111259 E=     -386.3942502082 steps=  675 RMS= 0.94229E-03 Markov E=    -399.2373661     t=   445846.0
Qu     111260 E=     -399.2346033796 steps=  439 RMS= 0.86776E-03 Markov E=    -399.2373661     t=   445847.3
Qu     111261 E=     -401.3407066313 steps=  883 RMS= 0.74171E-03 Markov E=    -399.2346034     t=   445850.5
Qu     111262 E=     -401.3339804177 steps=  350 RMS= 0.88074E-03 Markov E=    -401.3407066     t=   445851.4
Qu     111263 E=     -393.8546988188 steps=  633 RMS= 0.86570E-03 Markov E=    -401.3339804     t=   445853.5
Qu     111264 E=     -397.0259797288 steps=  660 RMS= 0.94801E-03 Markov E=    -401.3339804     t=   445855.8
Qu     111265 E=     -391.9779373260 steps=  624 RMS= 0.97866E-03 Markov E=    -401.3339804     t=   445857.8
Qu     111266 E=     -390.0461910571 steps=  492 RMS= 0.97527E-03 Markov E=    -401.3339804     t=   445859.3
Qu     111267 E=     -375.9964651431 steps=  714 RMS= 0.90365E-03 Markov E=    -401.3339804     t=   445861.7
Qu     111268 E=     -398.3501602648 steps=  386 RMS= 0.89713E-03 Markov E=    -401.3339804     t=   445862.7
Qu     111269 E=     -398.3504283221 steps=  547 RMS= 0.95164E-03 Markov E=    -398.3501603     t=   445864.4
Qu     111270 E=     -398.3501670193 steps=  470 RMS= 0.94586E-03 Markov E=    -398.3504283     t=   445865.8
Qu     111271 E=     -397.0260241205 steps=  672 RMS= 0.84154E-03 Markov E=    -398.3501670     t=   445868.1
Qu     111272 E=     2100.9046278588 steps=  838 RMS= 0.86116E-03 Markov E=    -398.3501670     t=   445870.9
Qu     111273 E=     -399.3883244725 steps=  727 RMS= 0.83200E-03 Markov E=    -398.3501670     t=   445873.4
Qu     111274 E=     -399.3882916144 steps=  338 RMS= 0.86481E-03 Markov E=    -399.3883245     t=   445874.3
Qu     111275 E=     -399.3883239052 steps=  621 RMS= 0.99614E-03 Markov E=    -399.3882916     t=   445876.3
Qu     111276 E=     -376.3527627768 steps=  620 RMS= 0.69775E-03 Markov E=    -399.3883239     t=   445878.3
Qu     111277 E=     -399.3894025070 steps=  460 RMS= 0.93054E-03 Markov E=    -399.3883239     t=   445879.6
Qu     111278 E=     -399.3881781209 steps=  578 RMS= 0.86229E-03 Markov E=    -399.3894025     t=   445881.4
Qu     111279 E=     -389.7417826910 steps=  503 RMS= 0.92317E-03 Markov E=    -399.3881781     t=   445882.9
Qu     111280 E=     -387.3144891787 steps=  822 RMS= 0.73066E-03 Markov E=    -399.3881781     t=   445885.8
Qu     111281 E=     -399.3882998066 steps=  460 RMS= 0.65899E-03 Markov E=    -399.3881781     t=   445887.1
Qu     111282 E=     -394.3069318075 steps=  695 RMS= 0.87766E-03 Markov E=    -399.3882998     t=   445889.4
Qu     111283 E=     -382.5607826926 steps=  482 RMS= 0.95595E-03 Markov E=    -399.3882998     t=   445890.8
Qu     111284 E=     -385.3415203741 steps=  670 RMS= 0.69321E-03 Markov E=    -399.3882998     t=   445893.0
Qu     111285 E=     -376.2592964208 steps=  628 RMS= 0.92920E-03 Markov E=    -399.3882998     t=   445894.9
Qu     111286 E=     2111.7686843394 steps=  826 RMS= 0.81359E-03 Markov E=    -399.3882998     t=   445897.8
Qu     111287 E=     -399.3883242696 steps=  520 RMS= 0.98284E-03 Markov E=    -399.3882998     t=   445899.4
Qu     111288 E=     -386.1148462562 steps=  698 RMS= 0.75836E-03 Markov E=    -399.3883243     t=   445901.7
Qu     111289 E=     -390.4436650805 steps=  744 RMS= 0.98476E-03 Markov E=    -399.3883243     t=   445904.1
Qu     111290 E=     -390.4277271367 steps=  850 RMS= 0.88452E-03 Markov E=    -399.3883243     t=   445907.1
Qu     111291 E=     -399.3882973576 steps=  676 RMS= 0.75765E-03 Markov E=    -399.3883243     t=   445909.4
Qu     111292 E=     -399.3883107364 steps=  406 RMS= 0.87567E-03 Markov E=    -399.3882974     t=   445910.5
Qu     111293 E=     -389.8691572363 steps=  725 RMS= 0.91437E-03 Markov E=    -399.3883107     t=   445913.0
Qu     111294 E=     -383.9012496822 steps=  896 RMS= 0.95016E-03 Markov E=    -399.3883107     t=   445916.0
Qu     111295 E=     2985.9291606340 steps=  633 RMS= 0.84632E-03 Markov E=    -399.3883107     t=   445918.0
Qu     111296 E=     -385.9936467826 steps=  591 RMS= 0.72304E-03 Markov E=    -399.3883107     t=   445919.8
Qu     111297 E=     -389.6890132855 steps=  586 RMS= 0.92220E-03 Markov E=    -399.3883107     t=   445921.6
Qu     111298 E=     -397.3318468991 steps=  508 RMS= 0.78147E-03 Markov E=    -399.3883107     t=   445923.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111299  did not converge
Qu     111299 E=   592401.2546823649 steps= 9686 RMS= 0.10723E-01 Markov E=    -399.3883107     t=   445965.8
WARNING - Quench  111300  did not converge
Qu     111300 E=   605348.9575304263 steps=10000 RMS=  14.042     Markov E=    -399.3883107     t=   446012.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     111301 E=     -398.7776349666 steps=  707 RMS= 0.97994E-03 Markov E=    -399.3883107     t=   446014.5
Qu     111302 E=     -389.6964127533 steps=  806 RMS= 0.90753E-03 Markov E=    -398.7776350     t=   446017.2
Qu     111303 E=     -399.3890922696 steps=  454 RMS= 0.92887E-03 Markov E=    -398.7776350     t=   446018.5
Qu     111304 E=     -396.4535685199 steps=  736 RMS= 0.90689E-03 Markov E=    -399.3890923     t=   446021.1
Qu     111305 E=     -395.2714131440 steps=  522 RMS= 0.89852E-03 Markov E=    -399.3890923     t=   446022.7
Qu     111306 E=     -389.3693477008 steps=  439 RMS= 0.91229E-03 Markov E=    -395.2714131     t=   446023.9
Qu     111307 E=     -395.2973950129 steps=  597 RMS= 0.78781E-03 Markov E=    -395.2714131     t=   446025.8
Qu     111308 E=     -383.2273266080 steps=  777 RMS= 0.85259E-03 Markov E=    -395.2973950     t=   446028.5
WARNING - Quench  111309  did not converge
Qu     111309 E=   971146.0412019216 steps=10000 RMS=  2.5876     Markov E=    -395.2973950     t=   446072.7
Qu     111310 E=     -394.8774903594 steps=  574 RMS= 0.94550E-03 Markov E=    -395.2973950     t=   446074.5
Qu     111311 E=     -397.6374940306 steps=  465 RMS= 0.70240E-03 Markov E=    -394.8774904     t=   446075.8
WARNING - Quench  111312  did not converge
Qu     111312 E=  1166952.1051362910 steps=10000 RMS= 0.22994E-01 Markov E=    -397.6374940     t=   446120.6
Qu     111313 E=     -397.6374820638 steps=  398 RMS= 0.83336E-03 Markov E=    -397.6374940     t=   446121.7
Qu     111314 E=     -392.8544605265 steps=  720 RMS= 0.81243E-03 Markov E=    -397.6374821     t=   446124.2
Qu     111315 E=     -391.9614634917 steps=  538 RMS= 0.93212E-03 Markov E=    -397.6374821     t=   446125.8
Qu     111316 E=     -397.1443014955 steps=  560 RMS= 0.97571E-03 Markov E=    -397.6374821     t=   446127.6
Qu     111317 E=     -390.6470928468 steps=  622 RMS= 0.89764E-03 Markov E=    -397.1443015     t=   446129.6
Qu     111318 E=     2979.7284514764 steps= 1024 RMS= 0.84589E-03 Markov E=    -397.1443015     t=   446133.5
Qu     111319 E=     -399.4189761946 steps=  460 RMS= 0.89105E-03 Markov E=    -397.1443015     t=   446134.8
Qu     111320 E=     -397.6928800357 steps=  452 RMS= 0.86584E-03 Markov E=    -399.4189762     t=   446136.1
Qu     111321 E=     -392.7735779734 steps=  790 RMS= 0.78231E-03 Markov E=    -399.4189762     t=   446138.8
Qu     111322 E=     -388.0016247183 steps=  641 RMS= 0.95699E-03 Markov E=    -399.4189762     t=   446141.0
Qu     111323 E=     -395.4483551527 steps=  739 RMS= 0.84726E-03 Markov E=    -399.4189762     t=   446143.5
Qu     111324 E=     -399.4189553658 steps=  321 RMS= 0.99900E-03 Markov E=    -399.4189762     t=   446144.3
Qu     111325 E=     -379.3951813632 steps=  817 RMS= 0.89893E-03 Markov E=    -399.4189554     t=   446147.1
Qu     111326 E=     -392.9532634584 steps=  622 RMS= 0.95459E-03 Markov E=    -399.4189554     t=   446149.0
Qu     111327 E=     -378.6169487173 steps=  738 RMS= 0.93257E-03 Markov E=    -399.4189554     t=   446151.6
Qu     111328 E=     -396.0339461736 steps=  840 RMS= 0.95689E-03 Markov E=    -399.4189554     t=   446154.5
Qu     111329 E=     -393.2336958578 steps=  695 RMS= 0.90822E-03 Markov E=    -399.4189554     t=   446156.9
Qu     111330 E=     -388.7208729268 steps=  561 RMS= 0.95504E-03 Markov E=    -399.4189554     t=   446158.6
Qu     111331 E=     -395.2819417913 steps=  638 RMS= 0.93167E-03 Markov E=    -399.4189554     t=   446160.7
Qu     111332 E=     -385.9008825471 steps=  720 RMS= 0.97151E-03 Markov E=    -399.4189554     t=   446163.1
Qu     111333 E=     -399.4189569786 steps=  287 RMS= 0.92556E-03 Markov E=    -399.4189554     t=   446163.9
Qu     111334 E=     -397.6928753891 steps=  312 RMS= 0.78971E-03 Markov E=    -399.4189570     t=   446164.7
Qu     111335 E=     -392.7629486212 steps=  515 RMS= 0.84887E-03 Markov E=    -399.4189570     t=   446166.2
Qu     111336 E=     -383.8732224422 steps=  894 RMS= 0.73234E-03 Markov E=    -399.4189570     t=   446169.3
Qu     111337 E=     -393.4958708632 steps=  754 RMS= 0.97954E-03 Markov E=    -399.4189570     t=   446171.9
Qu     111338 E=     -392.0848824393 steps=  718 RMS= 0.92703E-03 Markov E=    -399.4189570     t=   446174.3
Qu     111339 E=     -388.6871251119 steps=  618 RMS= 0.80454E-03 Markov E=    -399.4189570     t=   446176.3
Qu     111340 E=     -399.4189730458 steps=  781 RMS= 0.81741E-03 Markov E=    -399.4189570     t=   446179.0
Qu     111341 E=     -392.3360164643 steps=  719 RMS= 0.93837E-03 Markov E=    -399.4189730     t=   446181.4
Qu     111342 E=     -372.4266250797 steps=  583 RMS= 0.97702E-03 Markov E=    -399.4189730     t=   446183.2
Qu     111343 E=     -374.4097903376 steps=  952 RMS= 0.75487E-03 Markov E=    -399.4189730     t=   446186.7
Qu     111344 E=     -371.0643586979 steps= 1056 RMS= 0.69446E-03 Markov E=    -399.4189730     t=   446190.5
WARNING - Quench  111345  did not converge
Qu     111345 E= 16676877.6604117200 steps=10000 RMS=  95.937     Markov E=    -399.4189730     t=   446236.6
Qu     111346 E=     3317.8256132789 steps=  540 RMS= 0.96636E-03 Markov E=    -399.4189730     t=   446238.3
Qu     111347 E=     -388.0563966601 steps=  673 RMS= 0.91930E-03 Markov E=    -399.4189730     t=   446240.5
Qu     111348 E=     -398.6434536600 steps=  412 RMS= 0.96473E-03 Markov E=    -399.4189730     t=   446241.6
Qu     111349 E=     -396.8391078128 steps=  414 RMS= 0.97457E-03 Markov E=    -398.6434537     t=   446242.8
Qu     111350 E=     -393.9107870880 steps=  691 RMS= 0.84712E-03 Markov E=    -398.6434537     t=   446245.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111351  did not converge
Qu     111351 E=     3498.7253746991 steps=   95 RMS=  10933.     Markov E=    -398.6434537     t=   446245.9
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     111352 E=     -397.7781124075 steps=  607 RMS= 0.86709E-03 Markov E=    -398.6434537     t=   446247.9
Qu     111353 E=     -394.8478111231 steps=  650 RMS= 0.78562E-03 Markov E=    -398.6434537     t=   446250.0
Qu     111354 E=     -397.0710340964 steps=  454 RMS= 0.80645E-03 Markov E=    -398.6434537     t=   446251.4
Qu     111355 E=     -391.6485436122 steps=  978 RMS= 0.83217E-03 Markov E=    -397.0710341     t=   446254.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111356  did not converge
Qu     111356 E=  1458374.8343814200 steps= 6791 RMS= 0.66856E-01 Markov E=    -397.0710341     t=   446285.1
Qu     111357 E=     -390.2595734270 steps=  715 RMS= 0.86986E-03 Markov E=    -397.0710341     t=   446287.6
Qu     111358 E=     -390.4870003334 steps=  706 RMS= 0.86165E-03 Markov E=    -397.0710341     t=   446289.9
Qu     111359 E=     -400.1217775846 steps=  374 RMS= 0.71097E-03 Markov E=    -397.0710341     t=   446290.9
Qu     111360 E=     -387.6756520468 steps=  661 RMS= 0.92651E-03 Markov E=    -400.1217776     t=   446293.0
Qu     111361 E=     -391.1094603367 steps=  508 RMS= 0.90684E-03 Markov E=    -400.1217776     t=   446294.6
Qu     111362 E=     -400.8937150146 steps=  354 RMS= 0.93580E-03 Markov E=    -400.1217776     t=   446295.5
Qu     111363 E=     -396.5487488682 steps=  631 RMS= 0.84550E-03 Markov E=    -400.8937150     t=   446297.5
Qu     111364 E=     -392.4167395999 steps=  745 RMS= 0.86526E-03 Markov E=    -400.8937150     t=   446300.1
Qu     111365 E=     -388.1418529523 steps=  946 RMS= 0.88394E-03 Markov E=    -400.8937150     t=   446303.4
Qu     111366 E=     -400.8937189264 steps=  567 RMS= 0.86958E-03 Markov E=    -400.8937150     t=   446305.2
Qu     111367 E=     -386.8521323292 steps=  486 RMS= 0.82002E-03 Markov E=    -400.8937189     t=   446306.7
Qu     111368 E=     -391.7373989981 steps=  526 RMS= 0.82537E-03 Markov E=    -400.8937189     t=   446308.3
Qu     111369 E=     -380.4636629591 steps=  862 RMS= 0.95815E-03 Markov E=    -400.8937189     t=   446311.2
Qu     111370 E=     -387.4699334079 steps=  565 RMS= 0.92496E-03 Markov E=    -400.8937189     t=   446313.0
Qu     111371 E=     -395.8248583149 steps=  540 RMS= 0.96699E-03 Markov E=    -400.8937189     t=   446314.9
Qu     111372 E=     -396.7603480516 steps=  618 RMS= 0.92319E-03 Markov E=    -400.8937189     t=   446317.3
Qu     111373 E=     -400.8678284993 steps=  661 RMS= 0.87869E-03 Markov E=    -400.8937189     t=   446319.9
Qu     111374 E=     -400.8937229232 steps=  451 RMS= 0.88607E-03 Markov E=    -400.8678285     t=   446321.4
Qu     111375 E=     -385.0138638069 steps=  915 RMS= 0.48506E-03 Markov E=    -400.8937229     t=   446325.4
Qu     111376 E=     -400.8678270291 steps=  808 RMS= 0.72123E-03 Markov E=    -400.8937229     t=   446328.8
WARNING - Quench  111377  did not converge
Qu     111377 E=   389370.3332928410 steps=10000 RMS= 0.47976E-01 Markov E=    -400.8678270     t=   446385.0
Qu     111378 E=     -400.8678282015 steps=  655 RMS= 0.84555E-03 Markov E=    -400.8678270     t=   446387.6
Qu     111379 E=     -388.3573510643 steps=  742 RMS= 0.48585E-03 Markov E=    -400.8678282     t=   446390.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111380  did not converge
Qu     111380 E=   389370.8667626127 steps= 8298 RMS= 0.21943E-02 Markov E=    -400.8678282     t=   446436.9
Qu     111381 E=     -400.8678316429 steps=  373 RMS= 0.93960E-03 Markov E=    -400.8678282     t=   446438.0
Qu     111382 E=     -394.0921524823 steps=  693 RMS= 0.90394E-03 Markov E=    -400.8678316     t=   446440.8
Qu     111383 E=     -399.6340198196 steps=  461 RMS= 0.75663E-03 Markov E=    -400.8678316     t=   446442.4
Qu     111384 E=     -391.3330591416 steps=  609 RMS= 0.93941E-03 Markov E=    -400.8678316     t=   446444.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111385  did not converge
Qu     111385 E=   605314.7030464985 steps= 7860 RMS= 0.18775E-01 Markov E=    -400.8678316     t=   446489.4
Qu     111386 E=     -394.0309219126 steps=  599 RMS= 0.94115E-03 Markov E=    -400.8678316     t=   446491.7
Qu     111387 E=     -399.0242485727 steps=  560 RMS= 0.87662E-03 Markov E=    -400.8678316     t=   446493.8
Qu     111388 E=     -398.9347263237 steps=  344 RMS= 0.83953E-03 Markov E=    -400.8678316     t=   446494.8
Qu     111389 E=     -391.9108176548 steps=  807 RMS= 0.94547E-03 Markov E=    -400.8678316     t=   446498.1
Qu     111390 E=     -391.8965280813 steps=  553 RMS= 0.96995E-03 Markov E=    -400.8678316     t=   446500.1
Qu     111391 E=     -389.1916321116 steps=  672 RMS= 0.80707E-03 Markov E=    -400.8678316     t=   446502.8
Qu     111392 E=     -394.6641916031 steps=  715 RMS= 0.88759E-03 Markov E=    -400.8678316     t=   446505.6
Qu     111393 E=     -377.6385472236 steps= 1070 RMS= 0.97254E-03 Markov E=    -400.8678316     t=   446510.5
Qu     111394 E=     -383.8079739527 steps=  693 RMS= 0.88167E-03 Markov E=    -400.8678316     t=   446513.2
Qu     111395 E=     -385.2736280227 steps=  656 RMS= 0.51347E-03 Markov E=    -400.8678316     t=   446515.8
Qu     111396 E=     -399.0098251556 steps=  425 RMS= 0.82990E-03 Markov E=    -400.8678316     t=   446517.2
Qu     111397 E=     -400.8678293832 steps=  362 RMS= 0.92662E-03 Markov E=    -400.8678316     t=   446518.2
Qu     111398 E=     -396.7602946634 steps=  566 RMS= 0.98226E-03 Markov E=    -400.8678294     t=   446520.3
Qu     111399 E=     -391.4202798379 steps=  558 RMS= 0.83230E-03 Markov E=    -400.8678294     t=   446522.4
Qu     111400 E=     -400.8678418769 steps=  473 RMS= 0.97139E-03 Markov E=    -400.8678294     t=   446524.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     111401 E=     -400.8678287825 steps=  347 RMS= 0.83259E-03 Markov E=    -400.8678419     t=   446525.1
Qu     111402 E=     -392.8209330611 steps=  433 RMS= 0.85740E-03 Markov E=    -400.8678288     t=   446526.4
Qu     111403 E=     -400.8937139729 steps=  373 RMS= 0.89669E-03 Markov E=    -400.8678288     t=   446527.6
Qu     111404 E=     -388.2618287174 steps=  599 RMS= 0.92924E-03 Markov E=    -400.8937140     t=   446529.8
Qu     111405 E=     -395.8940552579 steps=  557 RMS= 0.93068E-03 Markov E=    -400.8937140     t=   446531.9
Qu     111406 E=     -388.8390182627 steps=  769 RMS= 0.97270E-03 Markov E=    -400.8937140     t=   446535.0
Qu     111407 E=     -400.8678528866 steps=  755 RMS= 0.70638E-03 Markov E=    -400.8937140     t=   446538.2
Qu     111408 E=     -395.3333709139 steps=  623 RMS= 0.85845E-03 Markov E=    -400.8678529     t=   446540.7
Qu     111409 E=     -400.8936907810 steps=  388 RMS= 0.99041E-03 Markov E=    -400.8678529     t=   446541.8
Qu     111410 E=     -390.9511318749 steps=  513 RMS= 0.84173E-03 Markov E=    -400.8936908     t=   446543.6
Qu     111411 E=     -391.2568018695 steps=  686 RMS= 0.90579E-03 Markov E=    -400.8936908     t=   446546.4
Qu     111412 E=     -400.8936732698 steps=  379 RMS= 0.86341E-03 Markov E=    -400.8936908     t=   446547.6
Qu     111413 E=     -399.1577913642 steps=  497 RMS= 0.95366E-03 Markov E=    -400.8936733     t=   446549.3
Qu     111414 E=     -393.7023612063 steps=  717 RMS= 0.69243E-03 Markov E=    -399.1577914     t=   446552.2
Qu     111415 E=     -400.8678395407 steps=  822 RMS= 0.77282E-03 Markov E=    -399.1577914     t=   446555.7
Qu     111416 E=     -400.8678365895 steps=  400 RMS= 0.96914E-03 Markov E=    -400.8678395     t=   446556.9
Qu     111417 E=     -400.8678345030 steps=  350 RMS= 0.99393E-03 Markov E=    -400.8678366     t=   446557.9
Qu     111418 E=     -390.9511018093 steps=  517 RMS= 0.99428E-03 Markov E=    -400.8678345     t=   446559.7
Qu     111419 E=     -397.3137784716 steps=  339 RMS= 0.98860E-03 Markov E=    -400.8678345     t=   446560.7
Qu     111420 E=     -371.6016586771 steps=  850 RMS= 0.90339E-03 Markov E=    -400.8678345     t=   446564.2
Qu     111421 E=     -400.8678498746 steps=  656 RMS= 0.68369E-03 Markov E=    -400.8678345     t=   446566.9
Qu     111422 E=     2965.9664277739 steps=  562 RMS= 0.86864E-03 Markov E=    -400.8678499     t=   446569.0
Qu     111423 E=     -394.8366328667 steps=  909 RMS= 0.91322E-03 Markov E=    -400.8678499     t=   446572.9
Qu     111424 E=     -387.9747406430 steps=  825 RMS= 0.72820E-03 Markov E=    -400.8678499     t=   446576.4
WARNING - Quench  111425  did not converge
Qu     111425 E=  1014322.5946171870 steps=10000 RMS=  2.8684     Markov E=    -400.8678499     t=   446632.6
Qu     111426 E=     6688.1768305819 steps=  572 RMS= 0.89617E-03 Markov E=    -400.8678499     t=   446634.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111427  did not converge
Qu     111427 E=  1057752.4289465280 steps= 6909 RMS= 0.28162E-01 Markov E=    -400.8678499     t=   446672.9
Qu     111428 E=     -396.7602819100 steps=  556 RMS= 0.96183E-03 Markov E=    -400.8678499     t=   446675.0
Qu     111429 E=     -387.0968616951 steps=  800 RMS= 0.96510E-03 Markov E=    -400.8678499     t=   446678.3
Qu     111430 E=     -388.7077599768 steps=  562 RMS= 0.86317E-03 Markov E=    -400.8678499     t=   446680.3
Qu     111431 E=     -400.8678285171 steps=  661 RMS= 0.98276E-03 Markov E=    -400.8678499     t=   446683.0
Qu     111432 E=     -399.1267607466 steps=  646 RMS= 0.89307E-03 Markov E=    -400.8678285     t=   446685.5
Qu     111433 E=     -391.6599386371 steps=  482 RMS= 0.72647E-03 Markov E=    -400.8678285     t=   446687.0
Qu     111434 E=     2984.1101518035 steps=  733 RMS= 0.82093E-03 Markov E=    -400.8678285     t=   446690.1
Qu     111435 E=   148576.0960208075 steps= 4362 RMS= 0.97359E-03 Markov E=    -400.8678285     t=   446714.0
Qu     111436 E=     -400.8678256206 steps=  398 RMS= 0.99505E-03 Markov E=    -400.8678285     t=   446715.2
Qu     111437 E=     -394.7493232863 steps=  789 RMS= 0.98194E-03 Markov E=    -400.8678256     t=   446718.6
Qu     111438 E=     -392.6485011419 steps=  698 RMS= 0.74502E-03 Markov E=    -400.8678256     t=   446721.4
WARNING - Quench  111439  did not converge
Qu     111439 E=  1024549.8975168340 steps=10000 RMS=  1.7437     Markov E=    -400.8678256     t=   446777.0
Qu     111440 E=     -385.8221417719 steps=  830 RMS= 0.88478E-03 Markov E=    -400.8678256     t=   446780.6
Qu     111441 E=     -384.0500368106 steps=  666 RMS= 0.77719E-03 Markov E=    -400.8678256     t=   446783.1
Qu     111442 E=   161092.3478998627 steps= 7128 RMS= 0.69867E-03 Markov E=    -400.8678256     t=   446822.3
Qu     111443 E=     -400.8678350504 steps=  412 RMS= 0.98618E-03 Markov E=    -400.8678256     t=   446823.5
Qu     111444 E=     -400.8678496668 steps=  437 RMS= 0.69762E-03 Markov E=    -400.8678351     t=   446824.9
Qu     111445 E=     -399.3442672485 steps=  438 RMS= 0.93420E-03 Markov E=    -400.8678497     t=   446826.3
Qu     111446 E=     -400.8678068077 steps=  373 RMS= 0.98355E-03 Markov E=    -400.8678497     t=   446827.4
Qu     111447 E=     -400.8678200800 steps=  593 RMS= 0.97682E-03 Markov E=    -400.8678068     t=   446829.6
Qu     111448 E=     -392.4574624620 steps=  810 RMS= 0.80611E-03 Markov E=    -400.8678201     t=   446833.0
Qu     111449 E=     -376.7802698531 steps=  754 RMS= 0.72811E-03 Markov E=    -400.8678201     t=   446836.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111450  did not converge
Qu     111450 E=  1480479.6585518040 steps= 5958 RMS= 0.50007E-01 Markov E=    -400.8678201     t=   446868.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     111451 E=     -390.3615051693 steps=  586 RMS= 0.99943E-03 Markov E=    -400.8678201     t=   446870.4
Qu     111452 E=     -395.1376381102 steps=  653 RMS= 0.81627E-03 Markov E=    -400.8678201     t=   446873.0
Qu     111453 E=     -378.3111363637 steps=  822 RMS= 0.98660E-03 Markov E=    -400.8678201     t=   446876.1
Qu     111454 E=     -388.6518613459 steps=  814 RMS= 0.85009E-03 Markov E=    -400.8678201     t=   446879.6
Qu     111455 E=     -390.3508008548 steps=  420 RMS= 0.82003E-03 Markov E=    -400.8678201     t=   446880.9
Qu     111456 E=     -390.5136379691 steps=  832 RMS= 0.52153E-03 Markov E=    -400.8678201     t=   446884.3
Qu     111457 E=     -393.1793329384 steps=  649 RMS= 0.52166E-03 Markov E=    -400.8678201     t=   446886.9
Qu     111458 E=     -397.0710099055 steps=  409 RMS= 0.98638E-03 Markov E=    -400.8678201     t=   446888.1
Qu     111459 E=     -394.8124370776 steps=  495 RMS= 0.95370E-03 Markov E=    -400.8678201     t=   446889.8
Qu     111460 E=     -374.0677458163 steps=  884 RMS= 0.92976E-03 Markov E=    -400.8678201     t=   446893.6
Qu     111461 E=     -388.5451569346 steps=  695 RMS= 0.90802E-03 Markov E=    -400.8678201     t=   446896.3
Qu     111462 E=     -400.8678180928 steps=  394 RMS= 0.96548E-03 Markov E=    -400.8678201     t=   446897.5
Qu     111463 E=     -398.0318812828 steps=  700 RMS= 0.97079E-03 Markov E=    -400.8678181     t=   446900.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111464  did not converge
Qu     111464 E=   389268.3205220550 steps= 9559 RMS= 0.30003E-02 Markov E=    -400.8678181     t=   446954.7
Qu     111465 E=     -392.9045742308 steps=  422 RMS= 0.96960E-03 Markov E=    -400.8678181     t=   446956.0
Qu     111466 E=     -388.3573198605 steps=  763 RMS= 0.87883E-03 Markov E=    -400.8678181     t=   446959.2
Qu     111467 E=     -403.0472911698 steps=  556 RMS= 0.97097E-03 Markov E=    -400.8678181     t=   446961.2
Qu     111468 E=     -403.0472769081 steps=  338 RMS= 0.66454E-03 Markov E=    -403.0472912     t=   446962.2
Qu     111469 E=     -392.9073707339 steps=  589 RMS= 0.78245E-03 Markov E=    -403.0472769     t=   446964.4
Qu     111470 E=     -401.5400302504 steps=  410 RMS= 0.98785E-03 Markov E=    -403.0472769     t=   446965.7
Qu     111471 E=     -393.4504070041 steps=  982 RMS= 0.96831E-03 Markov E=    -403.0472769     t=   446970.1
Qu     111472 E=     -403.0472865035 steps=  414 RMS= 0.89525E-03 Markov E=    -403.0472769     t=   446971.4
Qu     111473 E=     -403.0484070099 steps=  608 RMS= 0.83692E-03 Markov E=    -403.0472865     t=   446973.7
Qu     111474 E=     -379.7071870692 steps= 1115 RMS= 0.96703E-03 Markov E=    -403.0484070     t=   446978.8
Qu     111475 E=     -402.2715139647 steps=  397 RMS= 0.92070E-03 Markov E=    -403.0484070     t=   446980.0
Qu     111476 E=     -403.0472937827 steps=  391 RMS= 0.72941E-03 Markov E=    -402.2715140     t=   446981.2
Qu     111477 E=     -403.0472664990 steps=  431 RMS= 0.93651E-03 Markov E=    -403.0472938     t=   446982.5
Qu     111478 E=     -390.4677280524 steps=  818 RMS= 0.64672E-03 Markov E=    -403.0472665     t=   446986.0
Qu     111479 E=     -393.1970669041 steps=  829 RMS= 0.86221E-03 Markov E=    -403.0472665     t=   446989.6
Qu     111480 E=     -396.5897321985 steps=  557 RMS= 0.66097E-03 Markov E=    -403.0472665     t=   446991.6
Qu     111481 E=     -398.4210747321 steps=  706 RMS= 0.87844E-03 Markov E=    -403.0472665     t=   446994.4
Qu     111482 E=     -397.3964763493 steps=  722 RMS= 0.90599E-03 Markov E=    -403.0472665     t=   446997.4
Qu     111483 E=     2977.7551762566 steps=  722 RMS= 0.92206E-03 Markov E=    -403.0472665     t=   447000.4
WARNING - Quench  111484  did not converge
Qu     111484 E=  3856813.2669076420 steps=10000 RMS=  17.782     Markov E=    -403.0472665     t=   447057.2
Qu     111485 E=     -399.7054471325 steps=  401 RMS= 0.79681E-03 Markov E=    -403.0472665     t=   447058.4
Qu     111486 E=     -383.3698007327 steps=  704 RMS= 0.80166E-03 Markov E=    -403.0472665     t=   447061.2
Qu     111487 E=     -401.2276278001 steps=  406 RMS= 0.98957E-03 Markov E=    -403.0472665     t=   447062.4
Qu     111488 E=     -385.4815348604 steps=  608 RMS= 0.90209E-03 Markov E=    -403.0472665     t=   447064.7
Qu     111489 E=     -397.0955390460 steps=  758 RMS= 0.75917E-03 Markov E=    -403.0472665     t=   447067.7
Qu     111490 E=     -397.8263157028 steps=  625 RMS= 0.86867E-03 Markov E=    -403.0472665     t=   447070.2
Qu     111491 E=     -392.9799864622 steps=  526 RMS= 0.87966E-03 Markov E=    -403.0472665     t=   447072.0
Qu     111492 E=     -383.9306960524 steps=  735 RMS= 0.75028E-03 Markov E=    -403.0472665     t=   447075.0
Qu     111493 E=     -387.9127693660 steps=  857 RMS= 0.98917E-03 Markov E=    -403.0472665     t=   447078.8
Qu     111494 E=     -398.9034556562 steps=  785 RMS= 0.95259E-03 Markov E=    -403.0472665     t=   447082.0
Qu     111495 E=     -394.8924474835 steps=  562 RMS= 0.86975E-03 Markov E=    -403.0472665     t=   447084.1
Qu     111496 E=     -391.2271675949 steps=  499 RMS= 0.93815E-03 Markov E=    -403.0472665     t=   447085.8
Qu     111497 E=     -397.0954911028 steps=  672 RMS= 0.81731E-03 Markov E=    -403.0472665     t=   447088.4
Qu     111498 E=     -392.7918241912 steps=  566 RMS= 0.92729E-03 Markov E=    -403.0472665     t=   447090.5
Qu     111499 E=     -398.1644230339 steps=  356 RMS= 0.74837E-03 Markov E=    -403.0472665     t=   447091.5
Qu     111500 E=     -402.2590576181 steps=  590 RMS= 0.92900E-03 Markov E=    -403.0472665     t=   447093.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     111501 E=     -396.1798020677 steps=  637 RMS= 0.93902E-03 Markov E=    -402.2590576     t=   447096.1
Qu     111502 E=     2785.7232867618 steps=  822 RMS= 0.81893E-03 Markov E=    -402.2590576     t=   447099.6
Qu     111503 E=     -402.2715119801 steps=  581 RMS= 0.86846E-03 Markov E=    -402.2590576     t=   447101.8
Qu     111504 E=     -396.1397192619 steps=  655 RMS= 0.88765E-03 Markov E=    -402.2715120     t=   447104.4
Qu     111505 E=     -396.0456908924 steps=  992 RMS= 0.76926E-03 Markov E=    -402.2715120     t=   447108.9
Qu     111506 E=     -389.4404757411 steps=  490 RMS= 0.93888E-03 Markov E=    -402.2715120     t=   447110.5
Qu     111507 E=     -374.2331101477 steps=  840 RMS= 0.87913E-03 Markov E=    -402.2715120     t=   447114.0
Qu     111508 E=     -388.7385715585 steps=  906 RMS= 0.81305E-03 Markov E=    -402.2715120     t=   447117.9
Qu     111509 E=     -402.2715260897 steps=  465 RMS= 0.84930E-03 Markov E=    -402.2715120     t=   447119.4
Qu     111510 E=     -403.0472578524 steps=  363 RMS= 0.93327E-03 Markov E=    -402.2715261     t=   447120.5
Qu     111511 E=     -389.0590215936 steps=  669 RMS= 0.91101E-03 Markov E=    -403.0472579     t=   447123.0
Qu     111512 E=     -397.8433610663 steps=  716 RMS= 0.68603E-03 Markov E=    -403.0472579     t=   447125.9
Qu     111513 E=     -391.8165221971 steps=  747 RMS= 0.60886E-03 Markov E=    -403.0472579     t=   447129.0
Qu     111514 E=     -390.2947010376 steps=  772 RMS= 0.81177E-03 Markov E=    -403.0472579     t=   447132.0
Qu     111515 E=     -388.7824288084 steps=  821 RMS= 0.92749E-03 Markov E=    -403.0472579     t=   447135.4
Qu     111516 E=     -401.5400297739 steps=  466 RMS= 0.95845E-03 Markov E=    -403.0472579     t=   447137.0
Qu     111517 E=     -376.7890857900 steps=  604 RMS= 0.98441E-03 Markov E=    -403.0472579     t=   447139.2
Qu     111518 E=     -396.6244017304 steps=  564 RMS= 0.86235E-03 Markov E=    -403.0472579     t=   447141.3
Qu     111519 E=     -387.1077401671 steps=  810 RMS= 0.94070E-03 Markov E=    -403.0472579     t=   447144.6
Qu     111520 E=     -394.1128244032 steps=  710 RMS= 0.92967E-03 Markov E=    -403.0472579     t=   447147.5
WARNING - Quench  111521  did not converge
Qu     111521 E=  1009511.9417511700 steps=10000 RMS=  7.5617     Markov E=    -403.0472579     t=   447204.1
Qu     111522 E=     -401.2276555710 steps=  722 RMS= 0.89048E-03 Markov E=    -403.0472579     t=   447207.0
Qu     111523 E=     -392.7919218062 steps=  546 RMS= 0.92847E-03 Markov E=    -403.0472579     t=   447209.0
Qu     111524 E=     -396.1904757712 steps=  722 RMS= 0.82329E-03 Markov E=    -403.0472579     t=   447211.9
Qu     111525 E=     -395.1685720442 steps=  638 RMS= 0.81348E-03 Markov E=    -403.0472579     t=   447214.5
Qu     111526 E=     -397.6553468940 steps=  546 RMS= 0.83278E-03 Markov E=    -403.0472579     t=   447216.5
Qu     111527 E=     -396.1847121347 steps=  688 RMS= 0.91023E-03 Markov E=    -403.0472579     t=   447219.2
Qu     111528 E=     -401.1132463789 steps=  553 RMS= 0.84655E-03 Markov E=    -403.0472579     t=   447221.2
Qu     111529 E=     -395.5556324452 steps=  678 RMS= 0.95348E-03 Markov E=    -401.1132464     t=   447224.0
Qu     111530 E=     -403.7542284669 steps=  429 RMS= 0.97325E-03 Markov E=    -401.1132464     t=   447225.4
Qu     111531 E=     -400.3257589062 steps=  744 RMS= 0.70000E-03 Markov E=    -403.7542285     t=   447228.5
Qu     111532 E=     -391.4740256613 steps=  791 RMS= 0.94107E-03 Markov E=    -403.7542285     t=   447231.8
Qu     111533 E=     -389.3099043052 steps=  941 RMS= 0.88084E-03 Markov E=    -403.7542285     t=   447235.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111534  did not converge
Qu     111534 E=   996046.5264086132 steps= 8880 RMS= 0.16815E-01 Markov E=    -403.7542285     t=   447285.9
Qu     111535 E=     -392.2298415787 steps=  725 RMS= 0.91126E-03 Markov E=    -403.7542285     t=   447288.8
Qu     111536 E=     -391.3036933322 steps=  799 RMS= 0.99767E-03 Markov E=    -403.7542285     t=   447292.2
Qu     111537 E=     -402.1783087893 steps=  428 RMS= 0.86142E-03 Markov E=    -403.7542285     t=   447293.5
Qu     111538 E=     -401.2928649749 steps=  401 RMS= 0.92199E-03 Markov E=    -403.7542285     t=   447294.7
Qu     111539 E=     -401.9892045951 steps=  539 RMS= 0.91407E-03 Markov E=    -403.7542285     t=   447296.7
Qu     111540 E=     -397.8727572961 steps=  431 RMS= 0.91282E-03 Markov E=    -403.7542285     t=   447298.0
Qu     111541 E=     -391.2009907450 steps= 1214 RMS= 0.74634E-03 Markov E=    -403.7542285     t=   447303.7
Qu     111542 E=     -396.1889157998 steps=  718 RMS= 0.93145E-03 Markov E=    -403.7542285     t=   447306.5
Qu     111543 E=     -391.5095268320 steps=  593 RMS= 0.85245E-03 Markov E=    -403.7542285     t=   447308.6
Qu     111544 E=     -382.3610597724 steps=  749 RMS= 0.92762E-03 Markov E=    -403.7542285     t=   447311.7
Qu     111545 E=     -402.1783355565 steps=  679 RMS= 0.97063E-03 Markov E=    -403.7542285     t=   447314.5
Qu     111546 E=     -388.3791327544 steps=  992 RMS= 0.93129E-03 Markov E=    -403.7542285     t=   447318.9
Qu     111547 E=     -403.0611694023 steps=  396 RMS= 0.97388E-03 Markov E=    -403.7542285     t=   447320.1
Qu     111548 E=     2084.7375546794 steps=  494 RMS= 0.97312E-03 Markov E=    -403.7542285     t=   447321.8
Qu     111549 E=     -401.2928659945 steps=  360 RMS= 0.86054E-03 Markov E=    -403.7542285     t=   447322.8
Qu     111550 E=     -403.7542313435 steps=  402 RMS= 0.80919E-03 Markov E=    -403.7542285     t=   447324.1
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     111551 E=     -389.3058092582 steps=  540 RMS= 0.98684E-03 Markov E=    -403.7542313     t=   447326.0
Qu     111552 E=     -403.7541944719 steps=  368 RMS= 0.90611E-03 Markov E=    -403.7542313     t=   447327.1
Qu     111553 E=     -397.4465784709 steps=  859 RMS= 0.87884E-03 Markov E=    -403.7541945     t=   447330.8
Qu     111554 E=     -387.8196405192 steps= 1295 RMS= 0.97728E-03 Markov E=    -403.7541945     t=   447336.9
Qu     111555 E=     -396.8284820086 steps=  479 RMS= 0.98448E-03 Markov E=    -403.7541945     t=   447338.5
Qu     111556 E=     -397.9357685937 steps=  776 RMS= 0.71788E-03 Markov E=    -403.7541945     t=   447341.7
Qu     111557 E=     -394.5287300138 steps=  777 RMS= 0.84677E-03 Markov E=    -403.7541945     t=   447345.0
Qu     111558 E=     -384.3577314218 steps=  485 RMS= 0.92519E-03 Markov E=    -403.7541945     t=   447346.5
Qu     111559 E=     -369.9443192321 steps=  748 RMS= 0.91951E-03 Markov E=    -403.7541945     t=   447349.7
Qu     111560 E=   147703.2603844973 steps= 4584 RMS= 0.99128E-03 Markov E=    -403.7541945     t=   447375.0
Qu     111561 E=     -385.4016261402 steps=  511 RMS= 0.82123E-03 Markov E=    -403.7541945     t=   447376.8
Qu     111562 E=     -401.9922481902 steps=  812 RMS= 0.70866E-03 Markov E=    -403.7541945     t=   447380.2
Qu     111563 E=     -401.6973552005 steps=  502 RMS= 0.95353E-03 Markov E=    -401.9922482     t=   447381.9
Qu     111564 E=     -387.3771420175 steps=  624 RMS= 0.95675E-03 Markov E=    -401.6973552     t=   447384.4
Qu     111565 E=     -398.7580216028 steps=  478 RMS= 0.92565E-03 Markov E=    -401.6973552     t=   447386.0
Qu     111566 E=     -379.8840311290 steps=  722 RMS= 0.67828E-03 Markov E=    -401.6973552     t=   447389.0
Qu     111567 E=     -397.9367634426 steps=  547 RMS= 0.88016E-03 Markov E=    -401.6973552     t=   447391.0
Qu     111568 E=     -403.4226892928 steps=  731 RMS= 0.89246E-03 Markov E=    -401.6973552     t=   447394.1
Qu     111569 E=     -403.4226066563 steps=  374 RMS= 0.83252E-03 Markov E=    -403.4226893     t=   447395.2
Qu     111570 E=     -368.2112546836 steps=  647 RMS= 0.95928E-03 Markov E=    -403.4226067     t=   447397.7
Qu     111571 E=     -403.4226760951 steps=  468 RMS= 0.92389E-03 Markov E=    -403.4226067     t=   447399.2
Qu     111572 E=     -403.4226253581 steps=  735 RMS= 0.72019E-03 Markov E=    -403.4226761     t=   447402.2
Qu     111573 E=     -396.1340496780 steps=  882 RMS= 0.68322E-03 Markov E=    -403.4226254     t=   447405.9
Qu     111574 E=     -390.0868881902 steps=  568 RMS= 0.78762E-03 Markov E=    -403.4226254     t=   447408.0
Qu     111575 E=     -390.0712703958 steps=  720 RMS= 0.84563E-03 Markov E=    -403.4226254     t=   447410.9
Qu     111576 E=     -392.7133566100 steps=  770 RMS= 0.94697E-03 Markov E=    -403.4226254     t=   447414.0
Qu     111577 E=     -397.5946556662 steps= 1013 RMS= 0.81127E-03 Markov E=    -403.4226254     t=   447418.6
Qu     111578 E=     -401.6973558343 steps=  645 RMS= 0.89605E-03 Markov E=    -403.4226254     t=   447421.1
Qu     111579 E=     -393.8044517028 steps=  634 RMS= 0.94637E-03 Markov E=    -403.4226254     t=   447423.6
Qu     111580 E=     -397.5946552956 steps=  731 RMS= 0.57770E-03 Markov E=    -403.4226254     t=   447426.6
Qu     111581 E=     -393.5708149027 steps=  820 RMS= 0.75535E-03 Markov E=    -403.4226254     t=   447430.1
Qu     111582 E=     -399.6453638724 steps=  427 RMS= 0.98912E-03 Markov E=    -403.4226254     t=   447431.5
Qu     111583 E=     -403.4226731520 steps=  386 RMS= 0.92170E-03 Markov E=    -403.4226254     t=   447432.7
Qu     111584 E=     -390.9783590255 steps=  762 RMS= 0.94569E-03 Markov E=    -403.4226732     t=   447435.8
Qu     111585 E=     -396.6972979550 steps=  659 RMS= 0.93088E-03 Markov E=    -403.4226732     t=   447438.5
Qu     111586 E=     -403.4226782698 steps=  915 RMS= 0.90655E-03 Markov E=    -403.4226732     t=   447442.5
Qu     111587 E=     -387.9614468250 steps=  497 RMS= 0.83999E-03 Markov E=    -403.4226783     t=   447444.2
Qu     111588 E=     -395.4913252944 steps=  949 RMS= 0.81178E-03 Markov E=    -403.4226783     t=   447448.3
Qu     111589 E=     -387.5110321367 steps=  643 RMS= 0.98181E-03 Markov E=    -403.4226783     t=   447450.7
Qu     111590 E=     -399.2336168368 steps=  619 RMS= 0.80802E-03 Markov E=    -403.4226783     t=   447453.1
Qu     111591 E=     -393.5107678922 steps= 1250 RMS= 0.76320E-03 Markov E=    -403.4226783     t=   447459.0
Qu     111592 E=     -403.4230094967 steps=  845 RMS= 0.93493E-03 Markov E=    -403.4226783     t=   447462.7
Qu     111593 E=     -397.5945750198 steps=  787 RMS= 0.91176E-03 Markov E=    -403.4230095     t=   447466.0
Qu     111594 E=     3277.7359573680 steps=  547 RMS= 0.98666E-03 Markov E=    -403.4230095     t=   447468.0
Qu     111595 E=     -399.2335725037 steps=  596 RMS= 0.96266E-03 Markov E=    -403.4230095     t=   447470.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111596  did not converge
Qu     111596 E=   552102.3798681396 steps= 7261 RMS= 0.19540E-02 Markov E=    -403.4230095     t=   447511.6
Qu     111597 E=     -388.5639389292 steps=  909 RMS= 0.60076E-03 Markov E=    -403.4230095     t=   447515.6
Qu     111598 E=     -403.4226795130 steps=  510 RMS= 0.86741E-03 Markov E=    -403.4230095     t=   447517.4
Qu     111599 E=     -389.8781965457 steps=  656 RMS= 0.58950E-03 Markov E=    -403.4226795     t=   447520.0
Qu     111600 E=     -403.4226786624 steps=  512 RMS= 0.82088E-03 Markov E=    -403.4226795     t=   447521.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     111601 E=     -401.6974098664 steps=  316 RMS= 0.80589E-03 Markov E=    -403.4226787     t=   447522.7
Qu     111602 E=     -398.8743156490 steps=  446 RMS= 0.87225E-03 Markov E=    -401.6974099     t=   447524.2
Qu     111603 E=     -395.4483855648 steps=  718 RMS= 0.97285E-03 Markov E=    -401.6974099     t=   447527.0
Qu     111604 E=     -401.6973937303 steps=  349 RMS= 0.97810E-03 Markov E=    -401.6974099     t=   447528.1
Qu     111605 E=     -403.4226906685 steps=  516 RMS= 0.90955E-03 Markov E=    -401.6973937     t=   447529.9
Qu     111606 E=     -401.2777348447 steps=  524 RMS= 0.82590E-03 Markov E=    -403.4226907     t=   447531.7
Qu     111607 E=     -401.6974000863 steps=  319 RMS= 0.71448E-03 Markov E=    -403.4226907     t=   447532.6
Qu     111608 E=     -398.0932229421 steps=  486 RMS= 0.99607E-03 Markov E=    -403.4226907     t=   447534.3
Qu     111609 E=     -403.4226989471 steps=  435 RMS= 0.71660E-03 Markov E=    -403.4226907     t=   447535.7
Qu     111610 E=     -398.4886653159 steps=  718 RMS= 0.65675E-03 Markov E=    -403.4226989     t=   447538.5
Qu     111611 E=     -403.4226879348 steps=  384 RMS= 0.86459E-03 Markov E=    -403.4226989     t=   447539.6
Qu     111612 E=     -400.9259940712 steps=  349 RMS= 0.81260E-03 Markov E=    -403.4226879     t=   447540.6
Qu     111613 E=   146670.6627134660 steps= 3999 RMS= 0.75684E-03 Markov E=    -403.4226879     t=   447562.5
Qu     111614 E=     -377.9656196021 steps=  653 RMS= 0.98413E-03 Markov E=    -403.4226879     t=   447565.1
Qu     111615 E=     -371.1484082068 steps=  714 RMS= 0.73198E-03 Markov E=    -403.4226879     t=   447567.9
Qu     111616 E=     -403.4226944193 steps=  467 RMS= 0.66976E-03 Markov E=    -403.4226879     t=   447569.5
Qu     111617 E=     -403.4226475545 steps=  326 RMS= 0.98724E-03 Markov E=    -403.4226944     t=   447570.4
Qu     111618 E=     -398.3424709492 steps=  747 RMS= 0.78004E-03 Markov E=    -403.4226476     t=   447573.6
Qu     111619 E=     -403.4226832452 steps=  307 RMS= 0.89224E-03 Markov E=    -403.4226476     t=   447574.5
Qu     111620 E=     -393.6825227464 steps=  751 RMS= 0.78881E-03 Markov E=    -403.4226832     t=   447577.6
Qu     111621 E=     -403.4226536231 steps=  403 RMS= 0.98063E-03 Markov E=    -403.4226832     t=   447578.8
Qu     111622 E=     -390.3655669045 steps=  528 RMS= 0.95349E-03 Markov E=    -403.4226536     t=   447580.7
Qu     111623 E=     -403.4226831346 steps=  562 RMS= 0.90748E-03 Markov E=    -403.4226536     t=   447582.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111624  did not converge
Qu     111624 E=     -379.1001616917 steps=  996 RMS= 0.10044E-01 Markov E=    -403.4226831     t=   447587.6
Qu     111625 E=     -390.8580626727 steps=  533 RMS= 0.82033E-03 Markov E=    -403.4226831     t=   447589.5
Qu     111626 E=     -398.9188392801 steps=  941 RMS= 0.81941E-03 Markov E=    -403.4226831     t=   447593.6
Qu     111627 E=     -399.2336485066 steps=  375 RMS= 0.99829E-03 Markov E=    -403.4226831     t=   447594.7
Qu     111628 E=     -397.5290357603 steps=  718 RMS= 0.85940E-03 Markov E=    -403.4226831     t=   447597.5
Qu     111629 E=   146664.1830329504 steps= 5610 RMS= 0.74198E-03 Markov E=    -403.4226831     t=   447628.5
Qu     111630 E=     -397.6721928149 steps=  568 RMS= 0.99526E-03 Markov E=    -403.4226831     t=   447630.6
Qu     111631 E=     -403.4226698042 steps=  461 RMS= 0.87363E-03 Markov E=    -403.4226831     t=   447632.1
Qu     111632 E=     -396.8074955808 steps=  627 RMS= 0.98477E-03 Markov E=    -403.4226698     t=   447634.4
Qu     111633 E=     -395.3658874151 steps=  697 RMS= 0.99995E-03 Markov E=    -403.4226698     t=   447637.1
WARNING - Quench  111634  did not converge
Qu     111634 E=  1010559.5156795300 steps=10000 RMS=  1.2138     Markov E=    -403.4226698     t=   447693.4
Qu     111635 E=     -390.7252622058 steps= 1067 RMS= 0.52968E-03 Markov E=    -403.4226698     t=   447698.4
Qu     111636 E=     -398.3768907744 steps=  435 RMS= 0.96698E-03 Markov E=    -403.4226698     t=   447699.8
Qu     111637 E=     -390.6935006351 steps=  647 RMS= 0.88251E-03 Markov E=    -403.4226698     t=   447702.3
Qu     111638 E=     -397.5295670147 steps=  706 RMS= 0.97719E-03 Markov E=    -403.4226698     t=   447705.1
Qu     111639 E=     -391.0329920234 steps=  462 RMS= 0.87077E-03 Markov E=    -403.4226698     t=   447706.5
Qu     111640 E=     2779.0123564425 steps= 1161 RMS= 0.98318E-03 Markov E=    -403.4226698     t=   447711.9
Qu     111641 E=     -403.4226630977 steps=  416 RMS= 0.82851E-03 Markov E=    -403.4226698     t=   447713.2
Qu     111642 E=     -403.4226851529 steps=  344 RMS= 0.81079E-03 Markov E=    -403.4226631     t=   447714.2
Qu     111643 E=     -403.4226789880 steps=  325 RMS= 0.81191E-03 Markov E=    -403.4226852     t=   447715.1
Qu     111644 E=     -400.1535458826 steps=  612 RMS= 0.84617E-03 Markov E=    -403.4226790     t=   447717.4
Qu     111645 E=     -398.9468750106 steps=  754 RMS= 0.77683E-03 Markov E=    -403.4226790     t=   447720.5
Qu     111646 E=     -396.6973338820 steps=  454 RMS= 0.81096E-03 Markov E=    -403.4226790     t=   447722.0
Qu     111647 E=     -403.4226837191 steps=  368 RMS= 0.73603E-03 Markov E=    -403.4226790     t=   447723.1
Qu     111648 E=     -403.4226834019 steps=  420 RMS= 0.76314E-03 Markov E=    -403.4226837     t=   447724.4
Qu     111649 E=     -379.2412793354 steps=  749 RMS= 0.90333E-03 Markov E=    -403.4226834     t=   447727.6
Qu     111650 E=     -397.6722268211 steps=  750 RMS= 0.92145E-03 Markov E=    -403.4226834     t=   447730.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     111651 E=   147700.8899144833 steps= 4578 RMS= 0.71179E-03 Markov E=    -403.4226834     t=   447756.3
Qu     111652 E=     2988.4899164678 steps=  700 RMS= 0.93653E-03 Markov E=    -403.4226834     t=   447759.1
Qu     111653 E=     -386.2931511895 steps=  894 RMS= 0.94001E-03 Markov E=    -403.4226834     t=   447763.1
Qu     111654 E=     -394.5479808595 steps=  622 RMS= 0.81276E-03 Markov E=    -403.4226834     t=   447765.4
Qu     111655 E=     -387.9613908236 steps=  598 RMS= 0.96215E-03 Markov E=    -403.4226834     t=   447767.6
Qu     111656 E=     -402.4208415405 steps=  361 RMS= 0.97115E-03 Markov E=    -403.4226834     t=   447768.6
Qu     111657 E=     -392.2782209379 steps=  839 RMS= 0.97314E-03 Markov E=    -402.4208415     t=   447772.2
Qu     111658 E=     -387.0449846609 steps=  545 RMS= 0.99297E-03 Markov E=    -402.4208415     t=   447774.1
Qu     111659 E=     -394.0679069800 steps=  463 RMS= 0.83137E-03 Markov E=    -402.4208415     t=   447775.6
Qu     111660 E=     -402.4208487980 steps=  400 RMS= 0.99902E-03 Markov E=    -402.4208415     t=   447776.8
Qu     111661 E=     -396.8071099281 steps=  531 RMS= 0.99073E-03 Markov E=    -402.4208488     t=   447778.8
Qu     111662 E=     -387.1150104227 steps=  729 RMS= 0.91604E-03 Markov E=    -402.4208488     t=   447781.6
Qu     111663 E=     -397.5946220381 steps=  839 RMS= 0.98637E-03 Markov E=    -402.4208488     t=   447785.2
Qu     111664 E=     -401.9697920248 steps=  975 RMS= 0.89630E-03 Markov E=    -402.4208488     t=   447789.6
Qu     111665 E=     -392.3871459351 steps=  515 RMS= 0.98057E-03 Markov E=    -401.9697920     t=   447791.4
Qu     111666 E=     -403.4226366545 steps=  438 RMS= 0.96730E-03 Markov E=    -401.9697920     t=   447792.7
Qu     111667 E=     -401.6974091041 steps=  677 RMS= 0.81160E-03 Markov E=    -403.4226367     t=   447795.5
Qu     111668 E=     -393.8854501254 steps=  807 RMS= 0.93873E-03 Markov E=    -403.4226367     t=   447799.0
Qu     111669 E=     -403.4226749445 steps=  572 RMS= 0.91451E-03 Markov E=    -403.4226367     t=   447801.1
Qu     111670 E=     -365.7960208928 steps=  789 RMS= 0.95852E-03 Markov E=    -403.4226749     t=   447804.5
Qu     111671 E=     -398.5762216764 steps=  804 RMS= 0.92113E-03 Markov E=    -403.4226749     t=   447807.9
Qu     111672 E=     -403.4226968911 steps=  464 RMS= 0.83633E-03 Markov E=    -403.4226749     t=   447809.5
Qu     111673 E=     -397.5946368113 steps=  735 RMS= 0.87375E-03 Markov E=    -403.4226969     t=   447812.5
Qu     111674 E=     -401.6974031616 steps=  484 RMS= 0.95785E-03 Markov E=    -403.4226969     t=   447814.2
Qu     111675 E=     -395.4906113170 steps=  546 RMS= 0.75290E-03 Markov E=    -401.6974032     t=   447816.1
Qu     111676 E=     -360.7890475159 steps=  759 RMS= 0.82804E-03 Markov E=    -401.6974032     t=   447819.3
Qu     111677 E=     -400.8640429871 steps=  477 RMS= 0.87226E-03 Markov E=    -401.6974032     t=   447820.9
WARNING - Quench  111678  did not converge
Qu     111678 E=  1064222.6348462610 steps=10000 RMS=  10.218     Markov E=    -401.6974032     t=   447876.6
Qu     111679 E=     -389.9910888331 steps=  555 RMS= 0.75898E-03 Markov E=    -401.6974032     t=   447878.6
Qu     111680 E=     -396.5629263578 steps=  542 RMS= 0.98232E-03 Markov E=    -401.6974032     t=   447880.6
Qu     111681 E=     -391.3706609341 steps=  706 RMS= 0.95292E-03 Markov E=    -401.6974032     t=   447883.4
Qu     111682 E=     -391.1961379865 steps=  419 RMS= 0.94989E-03 Markov E=    -401.6974032     t=   447884.7
Qu     111683 E=     -393.2992668090 steps=  535 RMS= 0.86981E-03 Markov E=    -401.6974032     t=   447886.6
Qu     111684 E=     -395.4906100917 steps=  385 RMS= 0.75331E-03 Markov E=    -401.6974032     t=   447887.8
Qu     111685 E=     -400.7275284684 steps=  346 RMS= 0.88718E-03 Markov E=    -401.6974032     t=   447888.8
Qu     111686 E=     -391.8415892980 steps=  439 RMS= 0.63786E-03 Markov E=    -400.7275285     t=   447890.2
Qu     111687 E=     2977.0998808637 steps=  521 RMS= 0.92623E-03 Markov E=    -400.7275285     t=   447892.1
Qu     111688 E=     5759.6157860528 steps=  801 RMS= 0.68364E-03 Markov E=    -400.7275285     t=   447895.5
Qu     111689 E=   147368.5002043556 steps= 5362 RMS= 0.98996E-03 Markov E=    -400.7275285     t=   447924.1
Qu     111690 E=     -397.5230230597 steps=  331 RMS= 0.96353E-03 Markov E=    -400.7275285     t=   447925.0
Qu     111691 E=     3278.3469674517 steps=  830 RMS= 0.79445E-03 Markov E=    -397.5230231     t=   447928.6
Qu     111692 E=     -400.2495145825 steps=  517 RMS= 0.91926E-03 Markov E=    -397.5230231     t=   447930.4
Qu     111693 E=     -397.2527993368 steps=  524 RMS= 0.96260E-03 Markov E=    -400.2495146     t=   447932.2
Qu     111694 E=     -389.8810775690 steps=  618 RMS= 0.84733E-03 Markov E=    -400.2495146     t=   447934.6
Qu     111695 E=     -397.2789896094 steps=  659 RMS= 0.96826E-03 Markov E=    -400.2495146     t=   447937.2
Qu     111696 E=     -397.2886636036 steps=  680 RMS= 0.91748E-03 Markov E=    -400.2495146     t=   447939.8
Qu     111697 E=     -379.6054178454 steps=  769 RMS= 0.52085E-03 Markov E=    -400.2495146     t=   447943.1
Qu     111698 E=     -399.5645596846 steps=  623 RMS= 0.85643E-03 Markov E=    -400.2495146     t=   447945.5
Qu     111699 E=     -393.8909296992 steps=  454 RMS= 0.92740E-03 Markov E=    -399.5645597     t=   447946.9
Qu     111700 E=     -399.3690879420 steps=  326 RMS= 0.96299E-03 Markov E=    -399.5645597     t=   447947.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     111701 E=     -387.2249700187 steps=  623 RMS= 0.94383E-03 Markov E=    -399.3690879     t=   447950.2
Qu     111702 E=     -393.2887848139 steps=  623 RMS= 0.66481E-03 Markov E=    -399.3690879     t=   447952.5
Qu     111703 E=     -399.3690649362 steps=  346 RMS= 0.89091E-03 Markov E=    -399.3690879     t=   447953.4
Qu     111704 E=     -399.3690454604 steps=  325 RMS= 0.93928E-03 Markov E=    -399.3690649     t=   447954.3
Qu     111705 E=     -397.2367407015 steps=  550 RMS= 0.71710E-03 Markov E=    -399.3690455     t=   447956.3
Qu     111706 E=     -393.3966599628 steps=  604 RMS= 0.90900E-03 Markov E=    -397.2367407     t=   447958.5
Qu     111707 E=     -397.0576094622 steps=  548 RMS= 0.99802E-03 Markov E=    -397.2367407     t=   447960.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111708  did not converge
Qu     111708 E=   405161.8018478448 steps= 5813 RMS= 0.17723E-02 Markov E=    -397.0576095     t=   447992.7
Qu     111709 E=     -401.4624837186 steps=  364 RMS= 0.74458E-03 Markov E=    -397.0576095     t=   447993.7
Qu     111710 E=     -385.8788600103 steps=  630 RMS= 0.86599E-03 Markov E=    -401.4624837     t=   447996.2
Qu     111711 E=     -387.8441022489 steps=  764 RMS= 0.58395E-03 Markov E=    -401.4624837     t=   447999.4
Qu     111712 E=     -398.4736415793 steps=  860 RMS= 0.78800E-03 Markov E=    -401.4624837     t=   448003.2
Qu     111713 E=     -394.1676297601 steps=  612 RMS= 0.96165E-03 Markov E=    -401.4624837     t=   448005.5
Qu     111714 E=     -395.3362028116 steps=  449 RMS= 0.98782E-03 Markov E=    -401.4624837     t=   448007.0
Qu     111715 E=     -401.4624566789 steps=  331 RMS= 0.98936E-03 Markov E=    -401.4624837     t=   448007.9
Qu     111716 E=     -398.7085215738 steps=  651 RMS= 0.97833E-03 Markov E=    -401.4624567     t=   448010.4
Qu     111717 E=     -395.2210972008 steps=  739 RMS= 0.72594E-03 Markov E=    -401.4624567     t=   448013.4
Qu     111718 E=     -391.8538470886 steps=  664 RMS= 0.90064E-03 Markov E=    -401.4624567     t=   448016.0
Qu     111719 E=     -401.4624545942 steps=  330 RMS= 0.87535E-03 Markov E=    -401.4624567     t=   448016.9
Qu     111720 E=     -399.8297133346 steps=  515 RMS= 0.87522E-03 Markov E=    -401.4624546     t=   448018.7
Qu     111721 E=     -399.8297072212 steps=  362 RMS= 0.93624E-03 Markov E=    -399.8297133     t=   448019.7
Qu     111722 E=     -400.2645360652 steps=  552 RMS= 0.99126E-03 Markov E=    -399.8297072     t=   448021.7
Qu     111723 E=     -387.9074308307 steps=  402 RMS= 0.96747E-03 Markov E=    -400.2645361     t=   448022.9
Qu     111724 E=     -400.2645182052 steps=  408 RMS= 0.96516E-03 Markov E=    -400.2645361     t=   448024.2
Qu     111725 E=     -400.2645078531 steps=  349 RMS= 0.88236E-03 Markov E=    -400.2645182     t=   448025.2
Qu     111726 E=     -387.2358973434 steps=  730 RMS= 0.89064E-03 Markov E=    -400.2645079     t=   448028.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111727  did not converge
Qu     111727 E=  1479191.3926508690 steps= 6782 RMS= 0.34435E-01 Markov E=    -400.2645079     t=   448065.8
Qu     111728 E=     -393.7939288004 steps=  682 RMS= 0.94658E-03 Markov E=    -400.2645079     t=   448068.5
Qu     111729 E=     -400.2645916427 steps=  573 RMS= 0.88343E-03 Markov E=    -400.2645079     t=   448070.6
Qu     111730 E=     -386.7105397885 steps=  547 RMS= 0.97812E-03 Markov E=    -400.2645916     t=   448072.6
Qu     111731 E=     -398.3996688436 steps=  391 RMS= 0.98673E-03 Markov E=    -400.2645916     t=   448073.7
Qu     111732 E=     -391.7411581281 steps=  498 RMS= 0.85066E-03 Markov E=    -398.3996688     t=   448075.4
Qu     111733 E=     -400.2645084903 steps=  415 RMS= 0.95502E-03 Markov E=    -398.3996688     t=   448076.7
Qu     111734 E=     -391.6554529422 steps=  482 RMS= 0.98790E-03 Markov E=    -400.2645085     t=   448078.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111735  did not converge
Qu     111735 E=  1250973.4290271840 steps= 6929 RMS= 0.45865E-01 Markov E=    -400.2645085     t=   448117.1
Qu     111736 E=     -396.5816631349 steps=  379 RMS= 0.96860E-03 Markov E=    -400.2645085     t=   448118.2
Qu     111737 E=     -390.9718262722 steps=  526 RMS= 0.88164E-03 Markov E=    -400.2645085     t=   448120.1
Qu     111738 E=     -391.7042683078 steps=  524 RMS= 0.65053E-03 Markov E=    -400.2645085     t=   448122.0
Qu     111739 E=     -387.3471755871 steps=  509 RMS= 0.75032E-03 Markov E=    -400.2645085     t=   448123.7
Qu     111740 E=     -388.7662583175 steps=  676 RMS= 0.81618E-03 Markov E=    -400.2645085     t=   448126.3
Qu     111741 E=     -400.2781019082 steps=  762 RMS= 0.98638E-03 Markov E=    -400.2645085     t=   448129.5
Qu     111742 E=     -400.2644696768 steps=  379 RMS= 0.96304E-03 Markov E=    -400.2781019     t=   448130.6
Qu     111743 E=     -397.8525557053 steps=  508 RMS= 0.98745E-03 Markov E=    -400.2644697     t=   448132.4
Qu     111744 E=     -394.1280024558 steps=  384 RMS= 0.92855E-03 Markov E=    -400.2644697     t=   448133.5
Qu     111745 E=     -396.4657027810 steps=  791 RMS= 0.77724E-03 Markov E=    -400.2644697     t=   448136.8
Qu     111746 E=     -400.2644985218 steps=  353 RMS= 0.99406E-03 Markov E=    -400.2644697     t=   448137.9
Qu     111747 E=     -392.2804435437 steps=  421 RMS= 0.92034E-03 Markov E=    -400.2644985     t=   448139.2
Qu     111748 E=     -377.3067656745 steps=  738 RMS= 0.85142E-03 Markov E=    -400.2644985     t=   448142.1
Qu     111749 E=     -400.2645296026 steps=  614 RMS= 0.68899E-03 Markov E=    -400.2644985     t=   448144.4
Qu     111750 E=     -386.8447463614 steps=  459 RMS= 0.93399E-03 Markov E=    -400.2645296     t=   448145.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     111751 E=     -400.2645259715 steps=  389 RMS= 0.91104E-03 Markov E=    -400.2645296     t=   448147.1
Qu     111752 E=     -390.0849433042 steps=  492 RMS= 0.82485E-03 Markov E=    -400.2645260     t=   448148.7
Qu     111753 E=     -395.7961913757 steps=  481 RMS= 0.88365E-03 Markov E=    -400.2645260     t=   448150.3
Qu     111754 E=     -400.2645096290 steps=  438 RMS= 0.87045E-03 Markov E=    -400.2645260     t=   448151.8
Qu     111755 E=     -397.6395157728 steps=  679 RMS= 0.89079E-03 Markov E=    -400.2645096     t=   448154.5
Qu     111756 E=     -395.4436575219 steps=  585 RMS= 0.77938E-03 Markov E=    -400.2645096     t=   448156.7
Qu     111757 E=     -400.2645183903 steps=  380 RMS= 0.80396E-03 Markov E=    -400.2645096     t=   448157.8
Qu     111758 E=     2976.9742557806 steps=  871 RMS= 0.56602E-03 Markov E=    -400.2645184     t=   448161.6
Qu     111759 E=     -400.2644994488 steps=  381 RMS= 0.80715E-03 Markov E=    -400.2645184     t=   448162.8
Qu     111760 E=     -400.2644981774 steps=  360 RMS= 0.84270E-03 Markov E=    -400.2644994     t=   448163.8
Qu     111761 E=     -375.6824034837 steps=  631 RMS= 0.84575E-03 Markov E=    -400.2644982     t=   448166.3
Qu     111762 E=     -400.2807500469 steps=  517 RMS= 0.90574E-03 Markov E=    -400.2644982     t=   448168.2
Qu     111763 E=     -400.2367916512 steps=  892 RMS= 0.64797E-03 Markov E=    -400.2807500     t=   448172.0
Qu     111764 E=     -403.9690901849 steps=  616 RMS= 0.96522E-03 Markov E=    -400.2367917     t=   448174.4
Qu     111765 E=     -387.3860695969 steps=  480 RMS= 0.86440E-03 Markov E=    -403.9690902     t=   448176.0
Qu     111766 E=     -403.2379915392 steps=  383 RMS= 0.83927E-03 Markov E=    -403.9690902     t=   448177.1
Qu     111767 E=     -392.5634837907 steps=  431 RMS= 0.94413E-03 Markov E=    -403.2379915     t=   448178.5
Qu     111768 E=     -403.9690744887 steps=  621 RMS= 0.90955E-03 Markov E=    -403.2379915     t=   448180.9
Qu     111769 E=     -397.3940045110 steps=  470 RMS= 0.88093E-03 Markov E=    -403.9690745     t=   448182.5
Qu     111770 E=     -399.9750956538 steps=  501 RMS= 0.98298E-03 Markov E=    -403.9690745     t=   448184.2
WARNING - Quench  111771  did not converge
Qu     111771 E=  1341161.4335436560 steps=10000 RMS=  2.0563     Markov E=    -403.9690745     t=   448239.8
Qu     111772 E=     -393.2530598621 steps=  740 RMS= 0.91442E-03 Markov E=    -403.9690745     t=   448242.6
Qu     111773 E=     -394.5943200808 steps=  833 RMS= 0.53282E-03 Markov E=    -403.9690745     t=   448246.2
Qu     111774 E=     -387.4638901876 steps=  615 RMS= 0.96854E-03 Markov E=    -403.9690745     t=   448248.5
Qu     111775 E=     -383.1315217886 steps=  483 RMS= 0.81845E-03 Markov E=    -403.9690745     t=   448250.0
Qu     111776 E=     -388.3396359895 steps=  657 RMS= 0.85840E-03 Markov E=    -403.9690745     t=   448252.5
Qu     111777 E=     -401.1937810039 steps=  469 RMS= 0.86004E-03 Markov E=    -403.9690745     t=   448254.0
Qu     111778 E=     -403.9690866784 steps=  421 RMS= 0.85938E-03 Markov E=    -403.9690745     t=   448255.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111779  did not converge
Qu     111779 E=   606953.8720546793 steps= 7472 RMS= 0.54614E-02 Markov E=    -403.9690867     t=   448297.1
Qu     111780 E=     -403.9709244156 steps=  728 RMS= 0.74425E-03 Markov E=    -403.9690867     t=   448300.1
Qu     111781 E=     -379.4002872500 steps=  939 RMS= 0.91071E-03 Markov E=    -403.9709244     t=   448304.2
Qu     111782 E=     -397.3940205198 steps=  434 RMS= 0.95655E-03 Markov E=    -403.9709244     t=   448305.6
Qu     111783 E=     -389.6777850785 steps=  594 RMS= 0.78392E-03 Markov E=    -403.9709244     t=   448307.8
Qu     111784 E=     -397.4747480695 steps=  784 RMS= 0.72818E-03 Markov E=    -403.9709244     t=   448311.0
Qu     111785 E=     -403.9690817989 steps=  290 RMS= 0.96181E-03 Markov E=    -403.9709244     t=   448311.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111786  did not converge
Qu     111786 E=   404311.7964723263 steps= 8538 RMS= 0.57746E-02 Markov E=    -403.9690818     t=   448359.4
Qu     111787 E=     -403.2380013994 steps=  386 RMS= 0.74122E-03 Markov E=    -403.9690818     t=   448360.5
Qu     111788 E=     -395.9869815119 steps=  929 RMS= 0.92182E-03 Markov E=    -403.2380014     t=   448364.5
Qu     111789 E=     2972.9671408681 steps=  787 RMS= 0.85501E-03 Markov E=    -403.2380014     t=   448367.7
Qu     111790 E=     -384.8231536059 steps=  750 RMS= 0.43818E-03 Markov E=    -403.2380014     t=   448370.7
Qu     111791 E=     -392.6245603937 steps=  870 RMS= 0.96448E-03 Markov E=    -403.2380014     t=   448374.4
Qu     111792 E=     -398.7085075394 steps=  685 RMS= 0.90530E-03 Markov E=    -403.2380014     t=   448377.2
Qu     111793 E=     -403.2379843667 steps=  342 RMS= 0.87181E-03 Markov E=    -403.2380014     t=   448378.1
Qu     111794 E=     -394.9779492804 steps=  535 RMS= 0.94075E-03 Markov E=    -403.2379844     t=   448380.1
Qu     111795 E=     -399.9751015710 steps=  539 RMS= 0.76584E-03 Markov E=    -403.2379844     t=   448382.1
Qu     111796 E=   146667.1221012467 steps= 4102 RMS= 0.85067E-03 Markov E=    -403.2379844     t=   448405.1
Qu     111797 E=     3287.4594553104 steps=  888 RMS= 0.83090E-03 Markov E=    -403.2379844     t=   448409.1
Qu     111798 E=     -403.9690719015 steps=  504 RMS= 0.95741E-03 Markov E=    -403.2379844     t=   448410.9
Qu     111799 E=     -395.7985383483 steps=  824 RMS= 0.90217E-03 Markov E=    -403.9690719     t=   448414.5
Qu     111800 E=     -398.8743110368 steps=  372 RMS= 0.69688E-03 Markov E=    -403.9690719     t=   448415.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     111801 E=     -403.9690727857 steps=  456 RMS= 0.87945E-03 Markov E=    -403.9690719     t=   448417.1
Qu     111802 E=     -391.2036138361 steps=  699 RMS= 0.82647E-03 Markov E=    -403.9690728     t=   448419.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111803  did not converge
Qu     111803 E=   560231.6627393053 steps= 7565 RMS= 0.87016E-02 Markov E=    -403.9690728     t=   448462.2
Qu     111804 E=     -385.7822929225 steps=  575 RMS= 0.82513E-03 Markov E=    -403.9690728     t=   448464.4
Qu     111805 E=     -403.9690795695 steps=  605 RMS= 0.95858E-03 Markov E=    -403.9690728     t=   448466.7
Qu     111806 E=     -403.9690685206 steps=  417 RMS= 0.94716E-03 Markov E=    -403.9690796     t=   448468.0
Qu     111807 E=     -395.8646434199 steps=  843 RMS= 0.84779E-03 Markov E=    -403.9690685     t=   448471.5
Qu     111808 E=     -403.9690910881 steps=  337 RMS= 0.88847E-03 Markov E=    -403.9690685     t=   448472.5
Qu     111809 E=     -392.4276408421 steps=  703 RMS= 0.92623E-03 Markov E=    -403.9690911     t=   448475.4
Qu     111810 E=     -403.9690860353 steps=  362 RMS= 0.85484E-03 Markov E=    -403.9690911     t=   448476.4
WARNING - Quench  111811  did not converge
Qu     111811 E=  1052783.1339904500 steps=10000 RMS=  3.8297     Markov E=    -403.9690860     t=   448532.1
Qu     111812 E=     -377.0532680328 steps=  581 RMS= 0.89871E-03 Markov E=    -403.9690860     t=   448534.3
Qu     111813 E=     -392.1082522041 steps=  771 RMS= 0.77051E-03 Markov E=    -403.9690860     t=   448537.5
Qu     111814 E=     -401.3424583271 steps=  785 RMS= 0.94395E-03 Markov E=    -403.9690860     t=   448540.7
Qu     111815 E=     -393.7016203874 steps=  705 RMS= 0.90587E-03 Markov E=    -403.9690860     t=   448543.6
Qu     111816 E=     -397.4748197173 steps=  650 RMS= 0.86698E-03 Markov E=    -403.9690860     t=   448546.1
Qu     111817 E=     -397.4716021174 steps=  692 RMS= 0.78038E-03 Markov E=    -403.9690860     t=   448548.9
Qu     111818 E=     -390.5244583985 steps=  536 RMS= 0.97338E-03 Markov E=    -403.9690860     t=   448550.9
Qu     111819 E=     -397.4748288909 steps=  648 RMS= 0.98539E-03 Markov E=    -403.9690860     t=   448553.5
Qu     111820 E=     -396.7770030770 steps=  762 RMS= 0.82231E-03 Markov E=    -403.9690860     t=   448556.7
Qu     111821 E=     -403.2433159910 steps=  582 RMS= 0.95757E-03 Markov E=    -403.9690860     t=   448558.9
Qu     111822 E=     -386.2823779996 steps= 1061 RMS= 0.94769E-03 Markov E=    -403.9690860     t=   448563.9
Qu     111823 E=     -400.5317183154 steps=  586 RMS= 0.73501E-03 Markov E=    -403.9690860     t=   448566.1
Qu     111824 E=     -401.2272566136 steps=  641 RMS= 0.99673E-03 Markov E=    -403.9690860     t=   448568.7
Qu     111825 E=     -397.4747986413 steps=  514 RMS= 0.91293E-03 Markov E=    -403.9690860     t=   448570.5
Qu     111826 E=     -393.9228404396 steps=  675 RMS= 0.72727E-03 Markov E=    -403.9690860     t=   448573.2
Qu     111827 E=     -400.3876215430 steps=  509 RMS= 0.77450E-03 Markov E=    -403.9690860     t=   448574.9
Qu     111828 E=     -395.2674977019 steps=  421 RMS= 0.96351E-03 Markov E=    -403.9690860     t=   448576.2
Qu     111829 E=     -386.5951159933 steps=  568 RMS= 0.92307E-03 Markov E=    -403.9690860     t=   448578.4
Qu     111830 E=     -403.9690870401 steps=  678 RMS= 0.74611E-03 Markov E=    -403.9690860     t=   448581.1
Qu     111831 E=     -397.4747831354 steps=  781 RMS= 0.96356E-03 Markov E=    -403.9690870     t=   448584.4
Qu     111832 E=     -381.5561625840 steps=  682 RMS= 0.88883E-03 Markov E=    -403.9690870     t=   448587.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111833  did not converge
Qu     111833 E=  1009517.3369844390 steps= 9812 RMS= 0.21712E-01 Markov E=    -403.9690870     t=   448642.2
Qu     111834 E=     -403.9690919384 steps=  564 RMS= 0.92167E-03 Markov E=    -403.9690870     t=   448644.3
Qu     111835 E=     -403.2222217932 steps=  688 RMS= 0.87363E-03 Markov E=    -403.9690919     t=   448647.1
Qu     111836 E=     -395.5129587631 steps=  577 RMS= 0.87077E-03 Markov E=    -403.9690919     t=   448649.3
Qu     111837 E=     -387.5995872430 steps=  893 RMS= 0.80992E-03 Markov E=    -403.9690919     t=   448653.3
Qu     111838 E=     3299.6113371451 steps= 1155 RMS= 0.79351E-03 Markov E=    -403.9690919     t=   448658.7
Qu     111839 E=     -393.9905819848 steps=  592 RMS= 0.91386E-03 Markov E=    -403.9690919     t=   448660.9
Qu     111840 E=     -403.9690661338 steps=  361 RMS= 0.91305E-03 Markov E=    -403.9690919     t=   448662.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111841  did not converge
Qu     111841 E= 32490603.6523676400 steps= 4383 RMS= 0.55897     Markov E=    -403.9690661     t=   448687.3
Qu     111842 E=     -391.6943077409 steps=  766 RMS= 0.96637E-03 Markov E=    -403.9690661     t=   448690.6
Qu     111843 E=     -395.7962901577 steps=  751 RMS= 0.95064E-03 Markov E=    -403.9690661     t=   448693.7
Qu     111844 E=     -400.0607791690 steps=  674 RMS= 0.94481E-03 Markov E=    -403.9690661     t=   448696.4
Qu     111845 E=     -403.9690915613 steps=  497 RMS= 0.86034E-03 Markov E=    -403.9690661     t=   448698.1
Qu     111846 E=     -390.3548521049 steps=  679 RMS= 0.86032E-03 Markov E=    -403.9690916     t=   448700.8
Qu     111847 E=     -390.1670845090 steps=  558 RMS= 0.92315E-03 Markov E=    -403.9690916     t=   448702.9
Qu     111848 E=     -403.9690524820 steps=  460 RMS= 0.97587E-03 Markov E=    -403.9690916     t=   448704.4
Qu     111849 E=     -403.9715188961 steps=  679 RMS= 0.90121E-03 Markov E=    -403.9690525     t=   448707.1
Qu     111850 E=     -403.9690627172 steps=  421 RMS= 0.98492E-03 Markov E=    -403.9715189     t=   448708.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     111851 E=     -403.9690847795 steps=  498 RMS= 0.99442E-03 Markov E=    -403.9690627     t=   448710.1
Qu     111852 E=     3271.9589827705 steps=  743 RMS= 0.70029E-03 Markov E=    -403.9690848     t=   448713.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111853  did not converge
Qu     111853 E=   552109.2299244318 steps= 6183 RMS= 0.35634E-02 Markov E=    -403.9690848     t=   448748.1
Qu     111854 E=     -403.9690756062 steps=  419 RMS= 0.97009E-03 Markov E=    -403.9690848     t=   448749.4
Qu     111855 E=     -403.9690617296 steps=  311 RMS= 0.92985E-03 Markov E=    -403.9690756     t=   448750.2
Qu     111856 E=     -403.9690765564 steps=  492 RMS= 0.96036E-03 Markov E=    -403.9690617     t=   448751.9
Qu     111857 E=     3330.4080462486 steps= 1519 RMS= 0.89816E-03 Markov E=    -403.9690766     t=   448759.3
Qu     111858 E=     -397.4756401677 steps=  681 RMS= 0.92102E-03 Markov E=    -403.9690766     t=   448761.9
Qu     111859 E=     -394.1758070033 steps=  597 RMS= 0.98794E-03 Markov E=    -403.9690766     t=   448764.2
Qu     111860 E=     -374.8970231831 steps=  907 RMS= 0.94092E-03 Markov E=    -403.9690766     t=   448768.0
Qu     111861 E=     -403.9690807827 steps=  477 RMS= 0.83875E-03 Markov E=    -403.9690766     t=   448769.7
Qu     111862 E=     -389.5270893716 steps=  525 RMS= 0.96409E-03 Markov E=    -403.9690808     t=   448771.4
Qu     111863 E=     -394.7389975473 steps=  517 RMS= 0.99012E-03 Markov E=    -403.9690808     t=   448773.3
Qu     111864 E=     -396.0844043238 steps=  634 RMS= 0.88277E-03 Markov E=    -403.9690808     t=   448775.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  111865  did not converge
Qu     111865 E=   405165.8632578955 steps= 6751 RMS= 0.38706E-02 Markov E=    -403.9690808     t=   448812.7
Qu     111866 E=     -400.3937998684 steps=  850 RMS= 0.89342E-03 Markov E=    -403.9690808     t=   448816.3
Qu     111867 E=     -403.9690717523 steps=  365 RMS= 0.98633E-03 Markov E=    -403.9690808     t=   448817.4
Qu     111868 E=     -403.9690931778 steps=  521 RMS= 0.77666E-03 Markov E=    -403.9690718     t=   448819.2
Qu     111869 E=     -399.9538607349 steps=  473 RMS= 0.83809E-03 Markov E=    -403.9690932     t=   448820.8
Qu     111870 E=     -402.2449644299 steps=  332 RMS= 0.97863E-03 Markov E=    -403.9690932     t=   448821.7
Qu     111871 E=     -403.9690645389 steps=  416 RMS= 0.97909E-03 Markov E=    -402.2449644     t=   448823.0
Qu     111872 E=     -369.3042221914 steps=  884 RMS= 0.75170E-03 Markov E=    -403.9690645     t=   448826.8
Qu     111873 E=     -403.9690602904 steps=  413 RMS= 0.86583E-03 Markov E=    -403.9690645     t=   448828.1
Qu     111874 E=     2087.9576694389 steps=  544 RMS= 0.97001E-03 Markov E=    -403.9690603     t=   448830.1
Qu     111875 E=     -396.9200281365 steps=  673 RMS= 0.99456E-03 Markov E=    -403.9690603     t=   448832.8
Qu     111876 E=     -388.0058570225 steps=  689 RMS= 0.87766E-03 Markov E=    -403.9690603     t=   448835.6
Qu     111877 E=     -403.9690926319 steps=  452 RMS= 0.85644E-03 Markov E=    -403.9690603     t=   448837.1
Qu     111878 E=     -400.8983358177 steps=  400 RMS= 0.81927E-03 Markov E=    -403.9690926     t=   448838.3
Qu     111879 E=     -398.6896519939 steps=  541 RMS= 0.88502E-03 Markov E=    -400.8983358     t=   448840.2
Qu     111880 E=     -396.8448042863 steps=  849 RMS= 0.76285E-03 Markov E=    -400.8983358     t=   448843.8
Qu     111881 E=     -402.0708875429 steps=  622 RMS= 0.98652E-03 Markov E=    -400.8983358     t=   448846.2
Qu     111882 E=     -402.0709012738 steps=  446 RMS= 0.80935E-03 Markov E=    -402.0708875     t=   448847.6
Qu     111883 E=     -403.7779969277 steps=  420 RMS= 0.99381E-03 Markov E=    -402.0709013     t=   448848.9
Qu     111884 E=     -402.5927203578 steps=  355 RMS= 0.85664E-03 Markov E=    -403.7779969     t=   448849.9
Qu     111885 E=     -398.1274103251 steps=  575 RMS= 0.85419E-03 Markov E=    -402.5927204     t=   448852.1
Qu     111886 E=     -403.7780025020 steps=  396 RMS= 0.96125E-03 Markov E=    -402.5927204     t=   448853.3
Qu     111887 E=     -403.4230538326 steps=  406 RMS= 0.93010E-03 Markov E=    -403.7780025     t=   448854.6
Qu     111888 E=     -396.9078399231 steps=  760 RMS= 0.54907E-03 Markov E=    -403.4230538     t=   448857.7
Qu     111889 E=     -403.4230450806 steps=  571 RMS= 0.92990E-03 Markov E=    -403.4230538     t=   448859.8
Qu     111890 E=     -392.7102385977 steps=  529 RMS= 0.94023E-03 Markov E=    -403.4230451     t=   448861.7
Qu     111891 E=     -403.7780169389 steps=  502 RMS= 0.75473E-03 Markov E=    -403.4230451     t=   448863.4
Qu     111892 E=     -391.9525221031 steps=  555 RMS= 0.91604E-03 Markov E=    -403.7780169     t=   448865.4
Qu     111893 E=     -403.4230420334 steps=  422 RMS= 0.84245E-03 Markov E=    -403.7780169     t=   448866.7
Qu     111894 E=     -402.4080189799 steps=  648 RMS= 0.99879E-03 Markov E=    -403.4230420     t=   448869.3
Qu     111895 E=     -382.1722514787 steps=  856 RMS= 0.75694E-03 Markov E=    -402.4080190     t=   448872.8
Qu     111896 E=     -386.7624086404 steps=  741 RMS= 0.80351E-03 Markov E=    -402.4080190     t=   448875.8
Qu     111897 E=     -385.6054561521 steps=  846 RMS= 0.83430E-03 Markov E=    -402.4080190     t=   448879.4
Qu     111898 E=     -390.8072067196 steps=  844 RMS= 0.94934E-03 Markov E=    -402.4080190     t=   448882.8
Qu     111899 E=     -396.5579613561 steps=  736 RMS= 0.99205E-03 Markov E=    -402.4080190     t=   448885.8
Qu     111900 E=     -402.7924269598 steps=  468 RMS= 0.97950E-03 Markov E=    -402.4080190     t=   448887.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     111901 E=     -390.5555190354 steps=  755 RMS= 0.73946E-03 Markov E=    -402.7924270     t=   448890.5
Qu     111902 E=     -396.0287318843 steps=  402 RMS= 0.91751E-03 Markov E=    -402.7924270     t=   448891.7
Qu     111903 E=     -402.0764773162 steps=  493 RMS= 0.84131E-03 Markov E=    -402.7924270     t=   448893.3
Qu     111904 E=     -373.5053862123 steps=  625 RMS= 0.86825E-03 Markov E=    -402.0764773     t=   448895.7
Qu     111905 E=     -396.0287573644 steps=  543 RMS= 0.75033E-03 Markov E=    -402.0764773     t=   448897.7
Qu     111906 E=     -394.1994610967 steps=  557 RMS= 0.96367E-03 Markov E=    -402.0764773     t=   448899.8
Qu     111907 E=     -392.8739747200 steps=  983 RMS= 0.94305E-03 Markov E=    -402.0764773     t=   448904.1
Qu     111908 E=     -402.0764668738 steps=  355 RMS= 0.78257E-03 Markov E=    -402.0764773     t=   448905.2
Qu     111909 E=     -400.3198639272 steps=  603 RMS= 0.87685E-03 Markov E=    -402.0764669     t=   448907.5
Qu     111910 E=     -384.2429366535 steps=  588 RMS= 0.96881E-03 Markov E=    -402.0764669     t=   448909.6
Qu     111911 E=     -402.7924382854 steps=  458 RMS= 0.91990E-03 Markov E=    -402.0764669     t=   448911.1
Qu     111912 E=     -402.7923754630 steps=  328 RMS= 0.92967E-03 Markov E=    -402.7924383     t=   448912.0
Qu     111913 E=     -396.2896480529 steps=  625 RMS= 0.83795E-03 Markov E=    -402.7923755     t=   448914.4
Qu     111914 E=     -392.3827626846 steps=  615 RMS= 0.78365E-03 Markov E=    -402.7923755     t=   448916.7
Qu     111915 E=     -402.0764434378 steps=  436 RMS= 0.93658E-03 Markov E=    -402.7923755     t=   448918.1
Qu     111916 E=     -394.5356677270 steps=  585 RMS= 0.99442E-03 Markov E=    -402.0764434     t=   448920.3
WARNING - Quench  111917  did not converge
Qu     111917 E=   602807.9488428549 steps=10000 RMS= 0.30628E-01 Markov E=    -402.0764434     t=   448976.9
Qu     111918 E=     -383.8133527102 steps=  780 RMS= 0.61012E-03 Markov E=    -402.0764434     t=   448979.9
Qu     111919 E=     -382.7819575649 steps=  625 RMS= 0.81333E-03 Markov E=    -402.0764434     t=   448982.2
Qu     111920 E=     -395.3824600046 steps=  587 RMS= 0.69045E-03 Markov E=    -402.0764434     t=   448984.3
Qu     111921 E=     -378.0179524346 steps=  506 RMS= 0.98461E-03 Markov E=    -402.0764434     t=   448986.0
Qu     111922 E=   405158.3194776510 steps= 8361 RMS= 0.78238E-03 Markov E=    -402.0764434     t=   449032.9
Qu     111923 E=     -402.0764397684 steps=  393 RMS= 0.99946E-03 Markov E=    -402.0764434     t=   449034.1
Qu     111924 E=     -402.0764685682 steps=  447 RMS= 0.85169E-03 Markov E=    -402.0764398     t=   449035.5
Qu     111925 E=     -395.8547757437 steps=  452 RMS= 0.89094E-03 Markov E=    -402.0764686     t=   449037.0
Qu     111926 E=     3284.6549926750 steps=  521 RMS= 0.99438E-03 Markov E=    -402.0764686     t=   449038.8
Qu     111927 E=     -402.7924200029 steps=  434 RMS= 0.92057E-03 Markov E=    -402.0764686     t=   449040.2
Qu     111928 E=     -402.1196202273 steps=  371 RMS= 0.85002E-03 Markov E=    -402.7924200     t=   449041.3
Qu     111929 E=     -403.0119191821 steps=  369 RMS= 0.98877E-03 Markov E=    -402.7924200     t=   449042.4
Qu     111930 E=     -402.0763383648 steps=  359 RMS= 0.93194E-03 Markov E=    -403.0119192     t=   449043.5
Qu     111931 E=     -403.0126603805 steps=  685 RMS= 0.97361E-03 Markov E=    -403.0119192     t=   449046.2
Qu     111932 E=     -385.5281603794 steps=  776 RMS= 0.80117E-03 Markov E=    -403.0126604     t=   449049.4
Qu     111933 E=     -388.3091997772 steps=  591 RMS= 0.90640E-03 Markov E=    -403.0126604     t=   449051.6
Qu     111934 E=     -390.1637241555 steps=  491 RMS= 0.95328E-03 Markov E=    -403.0126604     t=   449053.3
Qu     111935 E=     -402.7931263311 steps=  782 RMS= 0.85146E-03 Markov E=    -403.0126604     t=   449056.6
Qu     111936 E=     -403.0118414631 steps=  274 RMS= 0.98677E-03 Markov E=    -403.0126604     t=   449057.3
Qu     111937 E=     -390.8161952648 steps=  788 RMS= 0.81265E-03 Markov E=    -403.0118415     t=   449060.5
Qu     111938 E=     2993.4507617997 steps=  853 RMS= 0.94666E-03 Markov E=    -403.0118415     t=   449064.2
Qu     111939 E=     -391.2464245715 steps= 1001 RMS= 0.85307E-03 Markov E=    -403.0118415     t=   449068.6
Qu     111940 E=     -401.1452696377 steps=  516 RMS= 0.77403E-03 Markov E=    -403.0118415     t=   449070.5
Qu     111941 E=     -401.0039187521 steps=  458 RMS= 0.98432E-03 Markov E=    -403.0118415     t=   449072.0
Qu     111942 E=     -399.1206303681 steps=  380 RMS= 0.93263E-03 Markov E=    -401.0039188     t=   449073.1
Qu     111943 E=     -398.6705622842 steps=  741 RMS= 0.90063E-03 Markov E=    -401.0039188     t=   449076.2
Qu     111944 E=     -401.0039155216 steps=  383 RMS= 0.81891E-03 Markov E=    -398.6705623     t=   449077.3
Qu     111945 E=     -402.0764784953 steps=  599 RMS= 0.81558E-03 Markov E=    -401.0039155     t=   449079.6
Qu     111946 E=     -394.9857654779 steps=  525 RMS= 0.96834E-03 Markov E=    -402.0764785     t=   449081.4
Qu     111947 E=     -389.0738163397 steps=  854 RMS= 0.95538E-03 Markov E=    -402.0764785     t=   449085.0
Qu     111948 E=     -403.0119188014 steps=  402 RMS= 0.91982E-03 Markov E=    -402.0764785     t=   449086.3
Qu     111949 E=     -402.7958521393 steps=  814 RMS= 0.91008E-03 Markov E=    -403.0119188     t=   449089.7
Qu     111950 E=     -402.7923851933 steps=  388 RMS= 0.98531E-03 Markov E=    -402.7958521     t=   449090.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     111951 E=     -393.3457706399 steps=  636 RMS= 0.71193E-03 Markov E=    -402.7923852     t=   449093.3
Qu     111952 E=     -394.7829187468 steps=  487 RMS= 0.94947E-03 Markov E=    -402.7923852     t=   449095.0
Qu     111953 E=   296727.0502410842 steps= 7276 RMS= 0.87843E-03 Markov E=    -402.7923852     t=   449135.2
Qu     111954 E=     -396.6928529325 steps=  718 RMS= 0.93914E-03 Markov E=    -402.7923852     t=   449138.1
Qu     111955 E=     -394.3038456126 steps=  501 RMS= 0.92297E-03 Markov E=    -402.7923852     t=   449139.8
Qu     111956 E=     -393.3457578767 steps=  495 RMS= 0.76106E-03 Markov E=    -402.7923852     t=   449141.6
Qu     111957 E=     -386.5299256334 steps=  657 RMS= 0.98213E-03 Markov E=    -402.7923852     t=   449144.1
Qu     111958 E=     -392.9092899706 steps=  689 RMS= 0.98941E-03 Markov E=    -402.7923852     t=   449146.9
Qu     111959 E=     -397.1697042103 steps=  762 RMS= 0.60295E-03 Markov E=    -402.7923852     t=   449150.1
Qu     111960 E=     -395.2286366828 steps=  406 RMS= 0.91052E-03 Markov E=    -402.7923852     t=   449151.4
Qu     111961 E=     -402.1196024995 steps=  393 RMS= 0.90700E-03 Markov E=    -402.7923852     t=   449152.6
Qu     111962 E=     -384.2067993535 steps=  624 RMS= 0.88096E-03 Markov E=    -402.1196025     t=   449155.0
Qu     111963 E=     -374.6269317587 steps=  582 RMS= 0.99038E-03 Markov E=    -402.1196025     t=   449157.1
Qu     111964 E=     -382.5060182834 steps= 1074 RMS= 0.90870E-03 Markov E=    -402.1196025     t=   449162.0
Qu     111965 E=     -401.0130996462 steps=  431 RMS= 0.98451E-03 Markov E=    -402.1196025     t=   449163.4
Qu     111966 E=     -390.7252868734 steps=  654 RMS= 0.99492E-03 Markov E=    -401.0130996     t=   449165.9
Qu     111967 E=     -389.0977182656 steps=  635 RMS= 0.86619E-03 Markov E=    -401.0130996     t=   449168.4
Qu     111968 E=     -389.3264974155 steps=  647 RMS= 0.63750E-03 Markov E=    -401.0130996     t=   449170.9
Qu     111969 E=     -380.1957976234 steps=  518 RMS= 0.74526E-03 Markov E=    -401.0130996     t=   449172.7
Qu     111970 E=     -389.9975875143 steps=  655 RMS= 0.74800E-03 Markov E=    -401.0130996     t=   449175.2
Qu     111971 E=     -402.0764707038 steps=  371 RMS= 0.79365E-03 Markov E=    -401.0130996     t=   449176.3
Qu     111972 E=     -383.4353238815 steps=  524 RMS= 0.68471E-03 Markov E=    -402.0764707     t=   449178.1
Qu     111973 E=     -402.0764498253 steps=  356 RMS= 0.79321E-03 Markov E=    -402.0764707     t=   449179.1
Qu     111974 E=     -390.8730921653 steps=  570 RMS= 0.98477E-03 Markov E=    -402.0764498     t=   449181.3
Qu     111975 E=     2980.5884304170 steps=  750 RMS= 0.89357E-03 Markov E=    -402.0764498     t=   449184.4
Qu     111976 E=     -402.0764566945 steps=  327 RMS= 0.77192E-03 Markov E=    -402.0764498     t=   449185.3
Qu     111977 E=     -396.2589324977 steps=  393 RMS= 0.89660E-03 Markov E=    -402.0764567     t=   449186.5
Qu     111978 E=     -385.6106677973 steps=  879 RMS= 0.87991E-03 Markov E=    -402.0764567     t=   449190.3
Qu     111979 E=     -398.4180070523 steps=  791 RMS= 0.68862E-03 Markov E=    -402.0764567     t=   449193.8
Qu     111980 E=     -384.6783504848 steps=  801 RMS= 0.72290E-03 Markov E=    -402.0764567     t=   449197.2
Qu     111981 E=     -389.3262913267 steps=  777 RMS= 0.93262E-03 Markov E=    -402.0764567     t=   449200.5
Qu     111982 E=     -400.3374754005 steps=  523 RMS= 0.98760E-03 Markov E=    -402.0764567     t=   449202.4
Qu     111983 E=     -403.0119202546 steps=  354 RMS= 0.81817E-03 Markov E=    -402.0764567     t=   449203.4
Qu     111984 E=     -397.1167527409 steps=  477 RMS= 0.98671E-03 Markov E=    -403.0119203     t=   449205.0
Qu     111985 E=     -402.0764752400 steps=  498 RMS= 0.96381E-03 Markov E=    -403.0119203     t=   449206.8
Qu     111986 E=     2081.3646098677 steps=  638 RMS= 0.88858E-03 Markov E=    -402.0764752     t=   449209.3
Qu     111987 E=     -391.6638294303 steps=  666 RMS= 0.87183E-03 Markov E=    -402.0764752     t=   449211.9
Qu     111988 E=     -402.0764499600 steps=  302 RMS= 0.94932E-03 Markov E=    -402.0764752     t=   449212.7
Qu     111989 E=     -402.0764736732 steps=  519 RMS= 0.90118E-03 Markov E=    -402.0764500     t=   449214.5
Qu     111990 E=     -389.3272082665 steps=  771 RMS= 0.72262E-03 Markov E=    -402.0764737     t=   449217.6
Qu     111991 E=     -393.3919568617 steps=  485 RMS= 0.90860E-03 Markov E=    -402.0764737     t=   449219.3
Qu     111992 E=     -402.1195907148 steps=  378 RMS= 0.94609E-03 Markov E=    -402.0764737     t=   449220.4
Qu     111993 E=     -384.4218372731 steps=  457 RMS= 0.82025E-03 Markov E=    -402.1195907     t=   449221.8
Qu     111994 E=     -394.1650153084 steps=  429 RMS= 0.99435E-03 Markov E=    -402.1195907     t=   449223.2
Qu     111995 E=     -393.0974923435 steps=  432 RMS= 0.94023E-03 Markov E=    -402.1195907     t=   449224.6
Qu     111996 E=     -402.7923680953 steps=  319 RMS= 0.83828E-03 Markov E=    -402.1195907     t=   449225.5
Qu     111997 E=     -403.0156611529 steps=  390 RMS= 0.97466E-03 Markov E=    -402.7923681     t=   449226.6
WARNING - Quench  111998  did not converge
Qu     111998 E=  1158436.3986353310 steps=10000 RMS=  6.5391     Markov E=    -403.0156612     t=   449283.3
Qu     111999 E=     -381.2709198884 steps=  659 RMS= 0.94185E-03 Markov E=    -403.0156612     t=   449285.8
Qu     112000 E=     3272.4594969962 steps=  765 RMS= 0.70343E-03 Markov E=    -403.0156612     t=   449289.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112001 E=     -402.1196288373 steps=  640 RMS= 0.62987E-03 Markov E=    -403.0156612     t=   449291.6
Qu     112002 E=     -386.9961058386 steps=  690 RMS= 0.95691E-03 Markov E=    -402.1196288     t=   449294.3
Qu     112003 E=     -402.7924355861 steps=  532 RMS= 0.94021E-03 Markov E=    -402.1196288     t=   449296.2
Qu     112004 E=     -392.2897151868 steps=  789 RMS= 0.81705E-03 Markov E=    -402.7924356     t=   449299.5
Qu     112005 E=     -397.7828528285 steps=  682 RMS= 0.58296E-03 Markov E=    -402.7924356     t=   449302.3
Qu     112006 E=     -387.0802476014 steps=  577 RMS= 0.98121E-03 Markov E=    -402.7924356     t=   449304.4
Qu     112007 E=     -390.1915368722 steps=  806 RMS= 0.78006E-03 Markov E=    -402.7924356     t=   449307.8
Qu     112008 E=     -387.2197816977 steps=  464 RMS= 0.97709E-03 Markov E=    -402.7924356     t=   449309.3
Qu     112009 E=     -393.6294991482 steps=  552 RMS= 0.90781E-03 Markov E=    -402.7924356     t=   449311.3
Qu     112010 E=     -402.1196202200 steps=  497 RMS= 0.99354E-03 Markov E=    -402.7924356     t=   449313.1
Qu     112011 E=     -390.3026575862 steps=  681 RMS= 0.97341E-03 Markov E=    -402.1196202     t=   449315.7
Qu     112012 E=     -399.4939415252 steps=  780 RMS= 0.70770E-03 Markov E=    -402.1196202     t=   449318.9
Qu     112013 E=     -394.7829137018 steps=  443 RMS= 0.72091E-03 Markov E=    -402.1196202     t=   449320.3
Qu     112014 E=     -402.8008753855 steps=  634 RMS= 0.70070E-03 Markov E=    -402.1196202     t=   449322.8
Qu     112015 E=     -401.0130774262 steps=  427 RMS= 0.93014E-03 Markov E=    -402.8008754     t=   449324.2
Qu     112016 E=     -380.1652508688 steps=  541 RMS= 0.88361E-03 Markov E=    -402.8008754     t=   449326.1
Qu     112017 E=     -400.8626284375 steps=  520 RMS= 0.97484E-03 Markov E=    -402.8008754     t=   449328.0
Qu     112018 E=     3276.3839232874 steps=  764 RMS= 0.77389E-03 Markov E=    -402.8008754     t=   449331.1
Qu     112019 E=     -396.0286975969 steps=  385 RMS= 0.88986E-03 Markov E=    -402.8008754     t=   449332.3
Qu     112020 E=     -386.0026610482 steps=  667 RMS= 0.99107E-03 Markov E=    -402.8008754     t=   449334.9
Qu     112021 E=     -402.7924308366 steps=  458 RMS= 0.98414E-03 Markov E=    -402.8008754     t=   449336.4
Qu     112022 E=     -402.1195904610 steps=  417 RMS= 0.74062E-03 Markov E=    -402.7924308     t=   449337.7
Qu     112023 E=     -396.7448744625 steps=  555 RMS= 0.93040E-03 Markov E=    -402.7924308     t=   449339.8
Qu     112024 E=     -399.6452481527 steps=  364 RMS= 0.99446E-03 Markov E=    -402.7924308     t=   449340.8
Qu     112025 E=     -383.6059332370 steps=  682 RMS= 0.91733E-03 Markov E=    -402.7924308     t=   449343.6
Qu     112026 E=     -402.7924215867 steps=  459 RMS= 0.74683E-03 Markov E=    -402.7924308     t=   449345.1
Qu     112027 E=     3317.3081482089 steps=  791 RMS= 0.55253E-03 Markov E=    -402.7924216     t=   449348.5
Qu     112028 E=     -403.0119329759 steps=  454 RMS= 0.79651E-03 Markov E=    -402.7924216     t=   449350.0
Qu     112029 E=     -403.0119304270 steps=  352 RMS= 0.96350E-03 Markov E=    -403.0119330     t=   449351.0
Qu     112030 E=     -385.0462661018 steps=  712 RMS= 0.84416E-03 Markov E=    -403.0119304     t=   449353.9
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112031  did not converge
Qu     112031 E=   606949.3718205694 steps= 5860 RMS= 0.46116E-02 Markov E=    -403.0119304     t=   449386.9
Qu     112032 E=     -376.1595649128 steps=  696 RMS= 0.80855E-03 Markov E=    -403.0119304     t=   449389.7
Qu     112033 E=     -402.7924319487 steps=  655 RMS= 0.91431E-03 Markov E=    -403.0119304     t=   449392.4
Qu     112034 E=     -385.4903848604 steps=  525 RMS= 0.68447E-03 Markov E=    -402.7924319     t=   449394.3
Qu     112035 E=     -403.0118833549 steps=  308 RMS= 0.81112E-03 Markov E=    -402.7924319     t=   449395.1
Qu     112036 E=     -387.0740670948 steps=  656 RMS= 0.81533E-03 Markov E=    -403.0118834     t=   449397.7
Qu     112037 E=     -403.0119201895 steps=  357 RMS= 0.93026E-03 Markov E=    -403.0118834     t=   449398.8
Qu     112038 E=     -390.8181621977 steps=  521 RMS= 0.94274E-03 Markov E=    -403.0119202     t=   449400.6
Qu     112039 E=     -402.7924386304 steps=  501 RMS= 0.80143E-03 Markov E=    -403.0119202     t=   449402.4
Qu     112040 E=     -390.1531109459 steps=  545 RMS= 0.85012E-03 Markov E=    -402.7924386     t=   449404.4
Qu     112041 E=     -389.1319881225 steps=  813 RMS= 0.41622E-03 Markov E=    -402.7924386     t=   449407.8
Qu     112042 E=     -380.9739702192 steps=  916 RMS= 0.69803E-03 Markov E=    -402.7924386     t=   449411.7
Qu     112043 E=     -396.7051853383 steps=  717 RMS= 0.87873E-03 Markov E=    -402.7924386     t=   449414.7
Qu     112044 E=     -381.3751292309 steps=  665 RMS= 0.87144E-03 Markov E=    -402.7924386     t=   449417.4
Qu     112045 E=     -383.4086168499 steps=  734 RMS= 0.91615E-03 Markov E=    -402.7924386     t=   449420.5
Qu     112046 E=     -402.7924181719 steps=  499 RMS= 0.91053E-03 Markov E=    -402.7924386     t=   449422.3
WARNING - Quench  112047  did not converge
Qu     112047 E=   996048.9294772812 steps=10000 RMS= 0.55457     Markov E=    -402.7924182     t=   449479.5
Qu     112048 E=     -403.0119065664 steps=  340 RMS= 0.96252E-03 Markov E=    -402.7924182     t=   449480.4
Qu     112049 E=     -402.7924340781 steps=  470 RMS= 0.72175E-03 Markov E=    -403.0119066     t=   449482.0
Qu     112050 E=     -395.7653627145 steps=  869 RMS= 0.96962E-03 Markov E=    -403.0119066     t=   449485.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     112051 E=     -396.5706767054 steps=  645 RMS= 0.97201E-03 Markov E=    -403.0119066     t=   449488.4
Qu     112052 E=     -392.4508981018 steps=  440 RMS= 0.88049E-03 Markov E=    -403.0119066     t=   449489.8
Qu     112053 E=     -402.7924337986 steps=  391 RMS= 0.92291E-03 Markov E=    -403.0119066     t=   449491.0
Qu     112054 E=     -402.0764726907 steps=  526 RMS= 0.94793E-03 Markov E=    -403.0119066     t=   449492.9
Qu     112055 E=     -403.0119309695 steps=  448 RMS= 0.98777E-03 Markov E=    -403.0119066     t=   449494.4
Qu     112056 E=     -380.6101969758 steps=  401 RMS= 0.89424E-03 Markov E=    -403.0119310     t=   449495.6
Qu     112057 E=     -395.8972964860 steps=  789 RMS= 0.67470E-03 Markov E=    -403.0119310     t=   449498.8
Qu     112058 E=     -403.0119362853 steps=  394 RMS= 0.97520E-03 Markov E=    -403.0119310     t=   449500.0
Qu     112059 E=     -395.7590150506 steps=  732 RMS= 0.99008E-03 Markov E=    -403.0119363     t=   449503.0
Qu     112060 E=     -391.0666447035 steps=  553 RMS= 0.97697E-03 Markov E=    -403.0119363     t=   449505.0
Qu     112061 E=     -396.0287144165 steps=  403 RMS= 0.99773E-03 Markov E=    -403.0119363     t=   449506.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench  112062  did not converge
Qu     112062 E=  1009990.1590145080 steps=10000 RMS= 0.46534     Markov E=    -403.0119363     t=   449561.8
Qu     112063 E=     -395.8547650876 steps=  408 RMS= 0.99969E-03 Markov E=    -403.0119363     t=   449563.0
Qu     112064 E=     -383.6855748443 steps=  448 RMS= 0.95657E-03 Markov E=    -403.0119363     t=   449564.5
Qu     112065 E=     -402.1115815484 steps=  760 RMS= 0.99624E-03 Markov E=    -403.0119363     t=   449567.5
Qu     112066 E=     -402.7924284134 steps=  467 RMS= 0.95806E-03 Markov E=    -403.0119363     t=   449569.1
Qu     112067 E=     -392.8025606391 steps=  616 RMS= 0.96789E-03 Markov E=    -402.7924284     t=   449571.4
Qu     112068 E=     -402.7923206713 steps=  306 RMS= 0.92261E-03 Markov E=    -402.7924284     t=   449572.2
Qu     112069 E=     -395.3779325310 steps=  727 RMS= 0.81146E-03 Markov E=    -402.7923207     t=   449575.2
Qu     112070 E=     -388.7756742209 steps=  817 RMS= 0.44826E-03 Markov E=    -402.7923207     t=   449578.6
Qu     112071 E=     -393.0975039706 steps=  453 RMS= 0.81797E-03 Markov E=    -402.7923207     t=   449580.1
Qu     112072 E=     -399.5625514750 steps=  644 RMS= 0.95476E-03 Markov E=    -402.7923207     t=   449582.6
Qu     112073 E=     -402.0764786947 steps=  383 RMS= 0.75570E-03 Markov E=    -402.7923207     t=   449583.8
Qu     112074 E=     -403.0119208093 steps=  326 RMS= 0.95923E-03 Markov E=    -402.0764787     t=   449584.7
Qu     112075 E=     -385.0647443008 steps=  788 RMS= 0.99471E-03 Markov E=    -403.0119208     t=   449587.9
Qu     112076 E=     -402.7924163639 steps=  403 RMS= 0.90667E-03 Markov E=    -403.0119208     t=   449589.1
Qu     112077 E=     -386.5234332781 steps=  585 RMS= 0.81858E-03 Markov E=    -403.0119208     t=   449591.3
Qu     112078 E=     -402.7924015534 steps=  464 RMS= 0.96721E-03 Markov E=    -403.0119208     t=   449592.8
WARNING - Quench  112079  did not converge
Qu     112079 E=  1642248.2990564110 steps=10000 RMS=  1.6783     Markov E=    -402.7924016     t=   449649.1
Qu     112080 E=     -394.9473234930 steps=  529 RMS= 0.99940E-03 Markov E=    -402.7924016     t=   449651.0
Qu     112081 E=     -394.0853737897 steps=  644 RMS= 0.98481E-03 Markov E=    -402.7924016     t=   449653.5
Qu     112082 E=     -402.0764696551 steps=  388 RMS= 0.96875E-03 Markov E=    -402.7924016     t=   449654.7
Qu     112083 E=     -396.2802576084 steps=  700 RMS= 0.55951E-03 Markov E=    -402.7924016     t=   449657.4
Qu     112084 E=     -386.7965318464 steps=  704 RMS= 0.99146E-03 Markov E=    -402.7924016     t=   449660.2
Qu     112085 E=     -395.1756043082 steps=  469 RMS= 0.98803E-03 Markov E=    -402.7924016     t=   449661.8
Qu     112086 E=     -389.9433649770 steps=  632 RMS= 0.77273E-03 Markov E=    -402.7924016     t=   449664.2
WARNING - Quench  112087  did not converge
Qu     112087 E=  1037706.5636424330 steps=10000 RMS=  6.0472     Markov E=    -402.7924016     t=   449720.7
Qu     112088 E=     -402.7923718236 steps=  307 RMS= 0.97794E-03 Markov E=    -402.7924016     t=   449721.5
Qu     112089 E=     -395.9547277570 steps=  655 RMS= 0.89252E-03 Markov E=    -402.7923718     t=   449724.1
Qu     112090 E=     -393.0079477814 steps=  655 RMS= 0.86780E-03 Markov E=    -402.7923718     t=   449726.6
Qu     112091 E=     -386.9961335628 steps=  516 RMS= 0.79055E-03 Markov E=    -402.7923718     t=   449728.4
Qu     112092 E=     -401.0131062070 steps=  791 RMS= 0.97411E-03 Markov E=    -402.7923718     t=   449731.7
Qu     112093 E=     -387.9835908688 steps=  773 RMS= 0.84309E-03 Markov E=    -402.7923718     t=   449735.0
Qu     112094 E=     -402.1191598012 steps=  769 RMS= 0.72380E-03 Markov E=    -402.7923718     t=   449738.2
Qu     112095 E=     -395.8547884405 steps=  567 RMS= 0.91277E-03 Markov E=    -402.1191598     t=   449740.3
Qu     112096 E=     -392.4258142792 steps=  838 RMS= 0.75280E-03 Markov E=    -402.1191598     t=   449743.8
WARNING - Quench  112097  did not converge
Qu     112097 E=  1026314.4349781310 steps=10000 RMS= 0.40042E-01 Markov E=    -402.1191598     t=   449800.3
Qu     112098 E=     -402.7595545488 steps=  628 RMS= 0.87422E-03 Markov E=    -402.1191598     t=   449802.7
Qu     112099 E=     -402.7924321824 steps=  404 RMS= 0.89530E-03 Markov E=    -402.7595545     t=   449804.0
Qu     112100 E=     -387.7439246046 steps=  676 RMS= 0.77413E-03 Markov E=    -402.7924322     t=   449806.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     112101 E=     -374.4056598052 steps=  837 RMS= 0.88866E-03 Markov E=    -402.7924322     t=   449810.2
Qu     112102 E=     -390.7809944034 steps=  411 RMS= 0.85844E-03 Markov E=    -402.7924322     t=   449811.5
Qu     112103 E=     2091.6364017884 steps=  496 RMS= 0.79753E-03 Markov E=    -402.7924322     t=   449813.2
Qu     112104 E=     -402.1214083224 steps=  662 RMS= 0.73871E-03 Markov E=    -402.7924322     t=   449815.8
Qu     112105 E=     -401.0130897173 steps=  416 RMS= 0.90834E-03 Markov E=    -402.7924322     t=   449817.1
Qu     112106 E=     -400.2066112552 steps=  388 RMS= 0.97309E-03 Markov E=    -402.7924322     t=   449818.3
Qu     112107 E=     -389.3264711510 steps=  590 RMS= 0.88633E-03 Markov E=    -400.2066113     t=   449820.6
Qu     112108 E=   149674.9198667333 steps= 4568 RMS= 0.92776E-03 Markov E=    -400.2066113     t=   449845.2
Qu     112109 E=     -400.2066244449 steps=  379 RMS= 0.97754E-03 Markov E=    -400.2066113     t=   449846.3
Qu     112110 E=     2093.0578394638 steps=  562 RMS= 0.96906E-03 Markov E=    -400.2066244     t=   449848.4
Qu     112111 E=     -401.1488717881 steps=  653 RMS= 0.70132E-03 Markov E=    -400.2066244     t=   449850.9
Qu     112112 E=     -391.0419686375 steps=  722 RMS= 0.89164E-03 Markov E=    -401.1488718     t=   449853.9
Qu     112113 E=     -389.9835006225 steps=  610 RMS= 0.73144E-03 Markov E=    -401.1488718     t=   449856.2
Qu     112114 E=     -386.9220966214 steps=  888 RMS= 0.83747E-03 Markov E=    -401.1488718     t=   449860.0
Qu     112115 E=     -401.1452783643 steps=  400 RMS= 0.97908E-03 Markov E=    -401.1488718     t=   449861.2
Qu     112116 E=     -401.1452730999 steps=  333 RMS= 0.91399E-03 Markov E=    -401.1452784     t=   449862.2
Qu     112117 E=     -401.0131018424 steps=  511 RMS= 0.87508E-03 Markov E=    -401.1452731     t=   449864.0
Qu     112118 E=     -393.2331298562 steps=  435 RMS= 0.90266E-03 Markov E=    -401.0131018     t=   449865.4
Qu     112119 E=     -387.7894981784 steps=  728 RMS= 0.70226E-03 Markov E=    -401.0131018     t=   449868.5
Qu     112120 E=     -400.2066224642 steps=  380 RMS= 0.90451E-03 Markov E=    -401.0131018     t=   449869.6
Qu     112121 E=     -395.2343186988 steps=  582 RMS= 0.69979E-03 Markov E=    -401.0131018     t=   449871.8
Qu     112122 E=     -393.7141917190 steps=  683 RMS= 0.92158E-03 Markov E=    -401.0131018     t=   449874.6
Qu     112123 E=     -395.9851376469 steps=  521 RMS= 0.87788E-03 Markov E=    -401.0131018     t=   449876.4
Qu     112124 E=     -394.1650581457 steps=  472 RMS= 0.90566E-03 Markov E=    -401.0131018     t=   449878.0
Qu     112125 E=     -395.9575539790 steps=  768 RMS= 0.96582E-03 Markov E=    -401.0131018     t=   449881.2
Qu     112126 E=     -400.3374584109 steps=  610 RMS= 0.96323E-03 Markov E=    -401.0131018     t=   449883.5
Qu     112127 E=     -400.3374475584 steps=  337 RMS= 0.66595E-03 Markov E=    -400.3374584     t=   449884.5
Qu     112128 E=     -400.3374243990 steps=  393 RMS= 0.97398E-03 Markov E=    -400.3374476     t=   449885.7
Qu     112129 E=     -400.3373995759 steps=  334 RMS= 0.92339E-03 Markov E=    -400.3374244     t=   449886.6
Qu     112130 E=     3317.2969143341 steps=  703 RMS= 0.76907E-03 Markov E=    -400.3373996     t=   449889.4
Qu     112131 E=     -402.7924346842 steps=  589 RMS= 0.83945E-03 Markov E=    -400.3373996     t=   449891.6
Qu     112132 E=     -402.7931643230 steps=  478 RMS= 0.98884E-03 Markov E=    -402.7924347     t=   449893.2
Qu     112133 E=     -396.5706724132 steps=  706 RMS= 0.96206E-03 Markov E=    -402.7931643     t=   449896.1
Qu     112134 E=     -387.5308333156 steps=  460 RMS= 0.98503E-03 Markov E=    -402.7931643     t=   449897.6
Qu     112135 E=     -381.8379938088 steps=  564 RMS= 0.89119E-03 Markov E=    -402.7931643     t=   449899.6
Qu     112136 E=     -402.7924354164 steps=  426 RMS= 0.89995E-03 Markov E=    -402.7931643     t=   449901.0
Qu     112137 E=     -391.2683909458 steps=  629 RMS= 0.94820E-03 Markov E=    -402.7924354     t=   449903.4
Qu     112138 E=     -402.1195978443 steps=  485 RMS= 0.99216E-03 Markov E=    -402.7924354     t=   449905.0
Qu     112139 E=     -402.1196182519 steps=  401 RMS= 0.99946E-03 Markov E=    -402.1195978     t=   449906.3
Qu     112140 E=     -402.7800449275 steps=  475 RMS= 0.82289E-03 Markov E=    -402.1196183     t=   449907.9
Qu     112141 E=     3313.2221078863 steps=  761 RMS= 0.78558E-03 Markov E=    -402.7800449     t=   449911.0
Qu     112142 E=     -387.8382011309 steps=  752 RMS= 0.82174E-03 Markov E=    -402.7800449     t=   449914.1
Qu     112143 E=     -389.3061194295 steps=  737 RMS= 0.94176E-03 Markov E=    -402.7800449     t=   449917.1
Qu     112144 E=     -388.3666298784 steps=  786 RMS= 0.91717E-03 Markov E=    -402.7800449     t=   449920.3
Qu     112145 E=     -395.3582003828 steps=  438 RMS= 0.89236E-03 Markov E=    -402.7800449     t=   449921.7
Qu     112146 E=     -402.7923610257 steps=  642 RMS= 0.91109E-03 Markov E=    -402.7800449     t=   449924.2
Qu     112147 E=     -402.7924356589 steps=  507 RMS= 0.94564E-03 Markov E=    -402.7923610     t=   449926.0
Qu     112148 E=     -402.7924370196 steps=  639 RMS= 0.85177E-03 Markov E=    -402.7924357     t=   449928.5
Qu     112149 E=     -402.1196075212 steps=  384 RMS= 0.80307E-03 Markov E=    -402.7924370     t=   449929.6
Qu     112150 E=     -396.0123671312 steps=  690 RMS= 0.93906E-03 Markov E=    -402.1196075     t=   449932.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     112151 E=     -402.1196155885 steps=  374 RMS= 0.79858E-03 Markov E=    -402.1196075     t=   449933.5
Qu     112152 E=     -396.0287204404 steps=  666 RMS= 0.94762E-03 Markov E=    -402.1196156     t=   449936.2
Qu     112153 E=     -402.7924339115 steps=  544 RMS= 0.94698E-03 Markov E=    -402.1196156     t=   449938.1
Qu     112154 E=     -386.6540979098 steps=  574 RMS= 0.97532E-03 Markov E=    -402.7924339     t=   449940.3
Qu     112155 E=     -393.7037445672 steps=  541 RMS= 0.86753E-03 Markov E=    -402.7924339     t=   449942.2
Qu     112156 E=     -386.3079383566 steps=  465 RMS= 0.89591E-03 Markov E=    -402.7924339     t=   449943.8
Qu     112157 E=     -403.0119021423 steps=  342 RMS= 0.89176E-03 Markov E=    -402.7924339     t=   449944.8
Qu     112158 E=     -387.1264433468 steps=  742 RMS= 0.97891E-03 Markov E=    -403.0119021     t=   449947.9
Qu     112159 E=     -396.0287550658 steps=  532 RMS= 0.91216E-03 Markov E=    -403.0119021     t=   449949.8
Qu     112160 E=     -397.7482013719 steps=  736 RMS= 0.92331E-03 Markov E=    -403.0119021     t=   449952.8
Qu     112161 E=     -396.5707389229 steps=  574 RMS= 0.88749E-03 Markov E=    -403.0119021     t=   449954.9
Qu     112162 E=     -388.8360965697 steps=  663 RMS= 0.66600E-03 Markov E=    -403.0119021     t=   449957.5
Qu     112163 E=     -400.3374493342 steps=  427 RMS= 0.96818E-03 Markov E=    -403.0119021     t=   449958.9
Qu     112164 E=     -396.7448467567 steps=  677 RMS= 0.99675E-03 Markov E=    -403.0119021     t=   449961.6
Qu     112165 E=     -403.0119337528 steps=  433 RMS= 0.89819E-03 Markov E=    -403.0119021     t=   449962.9
Qu     112166 E=     -402.1196205895 steps=  417 RMS= 0.70664E-03 Markov E=    -403.0119338     t=   449964.3
Qu     112167 E=     3270.3146136247 steps=  708 RMS= 0.77467E-03 Markov E=    -402.1196206     t=   449967.2
Qu     112168 E=     -386.0276738796 steps=  741 RMS= 0.95043E-03 Markov E=    -402.1196206     t=   449970.2
Qu     112169 E=     -392.6797936145 steps=  583 RMS= 0.87412E-03 Markov E=    -402.1196206     t=   449972.5
Qu     112170 E=     -402.7923911164 steps=  420 RMS= 0.94621E-03 Markov E=    -402.1196206     t=   449973.8
Qu     112171 E=     -402.1195978476 steps=  539 RMS= 0.96702E-03 Markov E=    -402.7923911     t=   449975.7
Qu     112172 E=     -398.5969163712 steps=  459 RMS= 0.89500E-03 Markov E=    -402.1195978     t=   449977.2
Qu     112173 E=     -402.1196191637 steps=  345 RMS= 0.69732E-03 Markov E=    -402.1195978     t=   449978.2
Qu     112174 E=     -394.7828636023 steps=  504 RMS= 0.82361E-03 Markov E=    -402.1196192     t=   449979.9
Qu     112175 E=     -392.8566584080 steps=  882 RMS= 0.87255E-03 Markov E=    -402.1196192     t=   449983.8
Qu     112176 E=     -380.7366737192 steps=  763 RMS= 0.87028E-03 Markov E=    -402.1196192     t=   449986.9
Qu     112177 E=     -402.1267946188 steps=  789 RMS= 0.63727E-03 Markov E=    -402.1196192     t=   449990.1
Qu     112178 E=     -372.9999734696 steps=  780 RMS= 0.61576E-03 Markov E=    -402.1267946     t=   449993.3
WARNING - Quench  112179  did not converge
Qu     112179 E=  1642256.0136353430 steps=10000 RMS= 0.28290     Markov E=    -402.1267946     t=   450048.8
Qu     112180 E=     -390.5091383428 steps=  646 RMS= 0.87001E-03 Markov E=    -402.1267946     t=   450051.4
Qu     112181 E=     -402.1196247462 steps=  469 RMS= 0.85682E-03 Markov E=    -402.1267946     t=   450052.9
Qu     112182 E=     -391.3706765738 steps=  863 RMS= 0.64833E-03 Markov E=    -402.1196247     t=   450056.7
Qu     112183 E=     -402.1196153224 steps=  446 RMS= 0.85960E-03 Markov E=    -402.1196247     t=   450058.1
Qu     112184 E=     -393.3457570545 steps=  551 RMS= 0.98928E-03 Markov E=    -402.1196153     t=   450060.1
Qu     112185 E=     -382.5888574197 steps=  866 RMS= 0.86431E-03 Markov E=    -402.1196153     t=   450063.8
Qu     112186 E=     -402.1097312777 steps=  676 RMS= 0.87174E-03 Markov E=    -402.1196153     t=   450066.5
Qu     112187 E=     -386.0276249450 steps=  824 RMS= 0.94359E-03 Markov E=    -402.1097313     t=   450070.0
Qu     112188 E=     -402.8387037567 steps=  682 RMS= 0.82953E-03 Markov E=    -402.1097313     t=   450072.8
Qu     112189 E=     -402.7924182834 steps=  375 RMS= 0.82858E-03 Markov E=    -402.8387038     t=   450073.9
Qu     112190 E=     -394.8549424005 steps=  757 RMS= 0.98387E-03 Markov E=    -402.7924183     t=   450077.0
Qu     112191 E=     -402.7924175848 steps=  421 RMS= 0.77267E-03 Markov E=    -402.7924183     t=   450078.3
Qu     112192 E=     -391.8935188416 steps=  651 RMS= 0.95497E-03 Markov E=    -402.7924176     t=   450080.9
Qu     112193 E=     -395.8547356443 steps=  429 RMS= 0.96003E-03 Markov E=    -402.7924176     t=   450082.2
Qu     112194 E=   149670.7241419366 steps= 5182 RMS= 0.81248E-03 Markov E=    -402.7924176     t=   450110.4
Qu     112195 E=     -402.1196235313 steps=  588 RMS= 0.89728E-03 Markov E=    -402.7924176     t=   450112.7
Qu     112196 E=     -402.7924357080 steps=  485 RMS= 0.87964E-03 Markov E=    -402.1196235     t=   450114.3
Qu     112197 E=     -390.3359627997 steps=  504 RMS= 0.86381E-03 Markov E=    -402.7924357     t=   450116.0
Qu     112198 E=     -391.4200269213 steps=  650 RMS= 0.92337E-03 Markov E=    -402.7924357     t=   450118.5
Qu     112199 E=     -402.7924318398 steps=  430 RMS= 0.73438E-03 Markov E=    -402.7924357     t=   450119.9
Qu     112200 E=     -402.7924309340 steps=  622 RMS= 0.63065E-03 Markov E=    -402.7924318     t=   450122.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112201 E=     -400.6545308291 steps=  491 RMS= 0.81282E-03 Markov E=    -402.7924309     t=   450124.0
Qu     112202 E=     -402.7924349937 steps=  715 RMS= 0.88347E-03 Markov E=    -402.7924309     t=   450126.9
Qu     112203 E=     -395.3797655378 steps=  724 RMS= 0.89139E-03 Markov E=    -402.7924350     t=   450129.8
Qu     112204 E=     -391.2221769529 steps=  565 RMS= 0.85202E-03 Markov E=    -402.7924350     t=   450131.9
Qu     112205 E=     -395.7534857578 steps=  481 RMS= 0.88312E-03 Markov E=    -402.7924350     t=   450133.5
Qu     112206 E=     -394.5356953146 steps=  672 RMS= 0.92043E-03 Markov E=    -402.7924350     t=   450136.2
Qu     112207 E=     -392.4729921032 steps=  785 RMS= 0.73668E-03 Markov E=    -402.7924350     t=   450139.5
Qu     112208 E=     3289.4450421061 steps=  893 RMS= 0.99723E-03 Markov E=    -402.7924350     t=   450143.4
Qu     112209 E=     -402.0764490536 steps=  375 RMS= 0.75341E-03 Markov E=    -402.7924350     t=   450144.5
Qu     112210 E=     -391.1106431322 steps=  696 RMS= 0.81469E-03 Markov E=    -402.0764491     t=   450147.3
Qu     112211 E=     -391.1465309001 steps=  690 RMS= 0.91738E-03 Markov E=    -402.0764491     t=   450150.0
Qu     112212 E=     -394.7051924223 steps=  605 RMS= 0.82268E-03 Markov E=    -402.0764491     t=   450152.3
Qu     112213 E=     -391.8131985441 steps=  624 RMS= 0.96053E-03 Markov E=    -402.0764491     t=   450154.7
Qu     112214 E=     -378.1393191253 steps=  948 RMS= 0.96717E-03 Markov E=    -402.0764491     t=   450158.8
Qu     112215 E=     -395.3581903957 steps=  433 RMS= 0.93690E-03 Markov E=    -402.0764491     t=   450160.2
Qu     112216 E=     -366.2857809064 steps=  692 RMS= 0.85758E-03 Markov E=    -402.0764491     t=   450162.9
Qu     112217 E=   158796.0351331466 steps= 4961 RMS= 0.78115E-03 Markov E=    -402.0764491     t=   450188.9
Qu     112218 E=     -393.5414952013 steps=  751 RMS= 0.87464E-03 Markov E=    -402.0764491     t=   450191.9
Qu     112219 E=     -396.0287652000 steps=  397 RMS= 0.76654E-03 Markov E=    -402.0764491     t=   450193.1
Qu     112220 E=     -396.7066858653 steps=  512 RMS= 0.98315E-03 Markov E=    -402.0764491     t=   450194.9
Qu     112221 E=     -389.5243418650 steps=  651 RMS= 0.78592E-03 Markov E=    -402.0764491     t=   450197.4
Qu     112222 E=     -402.0764939764 steps=  597 RMS= 0.94279E-03 Markov E=    -402.0764491     t=   450199.5
Qu     112223 E=     -379.1382855162 steps=  841 RMS= 0.75897E-03 Markov E=    -402.0764940     t=   450203.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112224  did not converge
Qu     112224 E=  1063988.6449877040 steps= 7609 RMS= 0.79266E-02 Markov E=    -402.0764940     t=   450245.1
Qu     112225 E=     -402.0764698679 steps=  383 RMS= 0.75516E-03 Markov E=    -402.0764940     t=   450246.2
Qu     112226 E=     -397.9859345376 steps=  662 RMS= 0.86802E-03 Markov E=    -402.0764699     t=   450248.8
Qu     112227 E=     -389.3209658586 steps=  654 RMS= 0.88568E-03 Markov E=    -402.0764699     t=   450251.3
WARNING - Quench  112228  did not converge
Qu     112228 E=  1243251.9460226430 steps=10000 RMS=  3.1853     Markov E=    -402.0764699     t=   450307.2
Qu     112229 E=     -398.7858578801 steps=  548 RMS= 0.97679E-03 Markov E=    -402.0764699     t=   450309.2
Qu     112230 E=     -390.6224685520 steps=  879 RMS= 0.99367E-03 Markov E=    -402.0764699     t=   450312.8
Qu     112231 E=   148490.3609632846 steps= 5596 RMS= 0.95017E-03 Markov E=    -402.0764699     t=   450343.6
Qu     112232 E=     -391.9836618528 steps=  584 RMS= 0.92425E-03 Markov E=    -402.0764699     t=   450345.8
Qu     112233 E=     -402.1196271819 steps= 1196 RMS= 0.86633E-03 Markov E=    -402.0764699     t=   450351.3
Qu     112234 E=     -396.7448762328 steps=  529 RMS= 0.98778E-03 Markov E=    -402.1196272     t=   450353.1
Qu     112235 E=     -393.3457780401 steps=  518 RMS= 0.71971E-03 Markov E=    -402.1196272     t=   450354.9
Qu     112236 E=     -403.0118633124 steps=  656 RMS= 0.96026E-03 Markov E=    -402.1196272     t=   450357.5
Qu     112237 E=     -398.5969212923 steps=  411 RMS= 0.82643E-03 Markov E=    -403.0118633     t=   450358.8
Qu     112238 E=     -393.8274270412 steps=  721 RMS= 0.92840E-03 Markov E=    -403.0118633     t=   450361.8
Qu     112239 E=     -386.9968673113 steps=  539 RMS= 0.81962E-03 Markov E=    -403.0118633     t=   450363.8
Qu     112240 E=     -396.6078192803 steps=  682 RMS= 0.96768E-03 Markov E=    -403.0118633     t=   450366.5
Qu     112241 E=     -402.7924173947 steps=  352 RMS= 0.89697E-03 Markov E=    -403.0118633     t=   450367.5
Qu     112242 E=     -395.7714643071 steps=  635 RMS= 0.97578E-03 Markov E=    -402.7924174     t=   450369.9
Qu     112243 E=     -380.1192114793 steps=  495 RMS= 0.78256E-03 Markov E=    -402.7924174     t=   450371.6
Qu     112244 E=     -398.6708027228 steps=  526 RMS= 0.88206E-03 Markov E=    -402.7924174     t=   450373.5
Qu     112245 E=     -386.4190848480 steps=  547 RMS= 0.98206E-03 Markov E=    -402.7924174     t=   450375.5
Qu     112246 E=     -403.0119335884 steps=  649 RMS= 0.93288E-03 Markov E=    -402.7924174     t=   450378.1
Qu     112247 E=     -379.5496148929 steps=  723 RMS= 0.92949E-03 Markov E=    -403.0119336     t=   450381.0
Qu     112248 E=     -399.1899791247 steps=  546 RMS= 0.99105E-03 Markov E=    -403.0119336     t=   450383.0
Qu     112249 E=     -387.2834765414 steps=  581 RMS= 0.94350E-03 Markov E=    -403.0119336     t=   450385.2
Qu     112250 E=     -402.0764613407 steps=  398 RMS= 0.90325E-03 Markov E=    -403.0119336     t=   450386.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     112251 E=     -395.1744135738 steps=  721 RMS= 0.94896E-03 Markov E=    -402.0764613     t=   450389.4
WARNING - Quench  112252  did not converge
Qu     112252 E=  1642247.5608604690 steps=10000 RMS=  3.9793     Markov E=    -402.0764613     t=   450446.1
Qu     112253 E=     -352.2269975777 steps=  736 RMS= 0.88322E-03 Markov E=    -402.0764613     t=   450449.1
Qu     112254 E=     -386.1442734187 steps=  689 RMS= 0.93440E-03 Markov E=    -402.0764613     t=   450451.8
Qu     112255 E=     -402.0764707366 steps=  424 RMS= 0.92127E-03 Markov E=    -402.0764613     t=   450453.2
Qu     112256 E=     -396.0287646232 steps=  513 RMS= 0.93540E-03 Markov E=    -402.0764707     t=   450454.9
Qu     112257 E=     -396.2981174550 steps=  786 RMS= 0.98046E-03 Markov E=    -402.0764707     t=   450458.2
Qu     112258 E=     -385.6330937683 steps=  534 RMS= 0.76937E-03 Markov E=    -402.0764707     t=   450460.1
Qu     112259 E=     -402.7924447980 steps=  547 RMS= 0.94870E-03 Markov E=    -402.0764707     t=   450462.1
Qu     112260 E=     -377.8371746364 steps=  718 RMS= 0.66718E-03 Markov E=    -402.7924448     t=   450465.0
Qu     112261 E=     -402.0777525715 steps=  635 RMS= 0.91027E-03 Markov E=    -402.7924448     t=   450467.5
Qu     112262 E=     -402.0777434271 steps=  372 RMS= 0.98625E-03 Markov E=    -402.0777526     t=   450468.6
Qu     112263 E=     -382.9986570069 steps=  738 RMS= 0.75146E-03 Markov E=    -402.0777434     t=   450471.7
Qu     112264 E=     -387.7764147428 steps=  520 RMS= 0.85710E-03 Markov E=    -402.0777434     t=   450473.6
Qu     112265 E=     -392.7093847345 steps=  762 RMS= 0.92533E-03 Markov E=    -402.0777434     t=   450476.8
Qu     112266 E=     -403.0160018328 steps=  396 RMS= 0.93750E-03 Markov E=    -402.0777434     t=   450478.0
Qu     112267 E=     -391.2183659702 steps=  797 RMS= 0.93670E-03 Markov E=    -403.0160018     t=   450481.3
Qu     112268 E=     -391.0315210266 steps=  786 RMS= 0.74130E-03 Markov E=    -403.0160018     t=   450484.7
Qu     112269 E=     -396.0147751876 steps=  472 RMS= 0.84424E-03 Markov E=    -403.0160018     t=   450486.3
Qu     112270 E=     -384.1897008274 steps=  863 RMS= 0.54548E-03 Markov E=    -403.0160018     t=   450489.8
Qu     112271 E=     -385.3193235910 steps=  739 RMS= 0.94619E-03 Markov E=    -403.0160018     t=   450492.7
Qu     112272 E=     -383.3067411574 steps=  637 RMS= 0.95955E-03 Markov E=    -403.0160018     t=   450495.1
Qu     112273 E=     -403.0159350959 steps=  494 RMS= 0.87111E-03 Markov E=    -403.0160018     t=   450496.8
Qu     112274 E=     -394.3388536003 steps=  421 RMS= 0.73833E-03 Markov E=    -403.0159351     t=   450498.2
Qu     112275 E=     -385.1822616274 steps=  848 RMS= 0.98282E-03 Markov E=    -403.0159351     t=   450501.8
Qu     112276 E=     -394.3388766874 steps=  706 RMS= 0.80581E-03 Markov E=    -403.0159351     t=   450504.7
Qu     112277 E=     -398.3869823160 steps=  473 RMS= 0.95475E-03 Markov E=    -403.0159351     t=   450506.3
Qu     112278 E=     -400.6592623709 steps=  849 RMS= 0.99012E-03 Markov E=    -403.0159351     t=   450509.8
Qu     112279 E=     -394.7362747482 steps=  471 RMS= 0.98768E-03 Markov E=    -400.6592624     t=   450511.4
Qu     112280 E=     -398.0944340985 steps=  745 RMS= 0.88185E-03 Markov E=    -400.6592624     t=   450514.4
Qu     112281 E=     -389.4560453385 steps=  870 RMS= 0.98022E-03 Markov E=    -400.6592624     t=   450518.1
Qu     112282 E=     -400.4959441819 steps=  494 RMS= 0.99718E-03 Markov E=    -400.6592624     t=   450519.8
Qu     112283 E=     -400.4958528760 steps=  516 RMS= 0.93856E-03 Markov E=    -400.4959442     t=   450521.7
Qu     112284 E=     -395.1149312792 steps=  663 RMS= 0.94331E-03 Markov E=    -400.4958529     t=   450524.3
Qu     112285 E=     -400.4959409625 steps=  519 RMS= 0.94903E-03 Markov E=    -400.4958529     t=   450526.2
Qu     112286 E=     -379.6098289632 steps=  695 RMS= 0.90411E-03 Markov E=    -400.4959410     t=   450529.0
Qu     112287 E=     -391.3554849899 steps=  576 RMS= 0.98188E-03 Markov E=    -400.4959410     t=   450531.1
Qu     112288 E=     -399.6052770761 steps=  658 RMS= 0.81943E-03 Markov E=    -400.4959410     t=   450533.8
Qu     112289 E=     -390.6198744600 steps=  693 RMS= 0.85472E-03 Markov E=    -399.6052771     t=   450536.5
Qu     112290 E=     -392.4911948779 steps=  764 RMS= 0.82166E-03 Markov E=    -399.6052771     t=   450539.7
Qu     112291 E=     -391.4310321316 steps=  488 RMS= 0.76320E-03 Markov E=    -399.6052771     t=   450541.3
Qu     112292 E=     -397.7314760517 steps=  657 RMS= 0.80500E-03 Markov E=    -399.6052771     t=   450544.0
Qu     112293 E=     -400.4959586482 steps=  618 RMS= 0.72709E-03 Markov E=    -399.6052771     t=   450546.4
Qu     112294 E=     -400.4959573986 steps=  434 RMS= 0.84012E-03 Markov E=    -400.4959586     t=   450547.8
Qu     112295 E=     -400.4959214504 steps=  774 RMS= 0.91876E-03 Markov E=    -400.4959574     t=   450551.1
Qu     112296 E=     -398.3171343846 steps=  731 RMS= 0.88992E-03 Markov E=    -400.4959215     t=   450554.1
Qu     112297 E=     -398.3102569038 steps=  404 RMS= 0.68770E-03 Markov E=    -398.3171344     t=   450555.3
Qu     112298 E=     -398.6229848850 steps=  715 RMS= 0.92829E-03 Markov E=    -398.3102569     t=   450558.3
Qu     112299 E=     -398.6230508429 steps=  416 RMS= 0.94262E-03 Markov E=    -398.6229849     t=   450559.6
Qu     112300 E=     -389.9490357048 steps=  442 RMS= 0.95739E-03 Markov E=    -398.6230508     t=   450561.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench  112301  did not converge
Qu     112301 E=  1052097.3287229030 steps=10000 RMS= 0.73804     Markov E=    -398.6230508     t=   450617.3
Qu     112302 E=     -398.3258892852 steps=  491 RMS= 0.96609E-03 Markov E=    -398.6230508     t=   450619.0
WARNING - Quench  112303  did not converge
Qu     112303 E=   390435.1013001397 steps=10000 RMS= 0.80703E-01 Markov E=    -398.3258893     t=   450675.0
Qu     112304 E=     -395.3763875262 steps=  677 RMS= 0.94015E-03 Markov E=    -398.3258893     t=   450677.7
Qu     112305 E=     -389.5109571472 steps=  648 RMS= 0.82298E-03 Markov E=    -398.3258893     t=   450680.3
Qu     112306 E=     -396.5428563552 steps=  734 RMS= 0.77300E-03 Markov E=    -398.3258893     t=   450683.4
Qu     112307 E=     -392.6388549176 steps=  742 RMS= 0.71011E-03 Markov E=    -398.3258893     t=   450686.4
Qu     112308 E=     -398.6230567819 steps=  595 RMS= 0.89997E-03 Markov E=    -398.3258893     t=   450688.7
Qu     112309 E=     -392.8255404897 steps=  388 RMS= 0.94589E-03 Markov E=    -398.6230568     t=   450689.9
Qu     112310 E=     -390.4051001027 steps=  387 RMS= 0.97037E-03 Markov E=    -398.6230568     t=   450691.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112311  did not converge
Qu     112311 E=   150094.8644135532 steps=  142 RMS=  9816.8     Markov E=    -398.6230568     t=   450692.0
THR  10 in SEG  1 has failed the amide bond check with angle64.615 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     112312 E=     -391.5007785862 steps=  491 RMS= 0.84240E-03 Markov E=    -398.6230568     t=   450693.6
Qu     112313 E=     -391.0734506351 steps=  544 RMS= 0.94384E-03 Markov E=    -398.6230568     t=   450695.6
Qu     112314 E=     -383.0095800184 steps=  614 RMS= 0.92580E-03 Markov E=    -398.6230568     t=   450697.9
Qu     112315 E=     -398.6230567378 steps=  499 RMS= 0.96612E-03 Markov E=    -398.6230568     t=   450699.7
Qu     112316 E=     -385.6763370964 steps=  423 RMS= 0.99689E-03 Markov E=    -398.6230567     t=   450701.0
Qu     112317 E=     -383.5518426244 steps=  597 RMS= 0.84835E-03 Markov E=    -398.6230567     t=   450703.3
Qu     112318 E=     -394.0275112671 steps=  730 RMS= 0.96840E-03 Markov E=    -398.6230567     t=   450706.3
Qu     112319 E=     -385.4215343291 steps=  749 RMS= 0.92316E-03 Markov E=    -398.6230567     t=   450709.4
Qu     112320 E=     -380.7866403437 steps=  599 RMS= 0.73312E-03 Markov E=    -398.6230567     t=   450711.5
Qu     112321 E=     -381.5300028175 steps=  542 RMS= 0.72016E-03 Markov E=    -398.6230567     t=   450713.5
Qu     112322 E=     -398.3259203522 steps=  648 RMS= 0.68043E-03 Markov E=    -398.6230567     t=   450716.1
Qu     112323 E=     -365.5383168162 steps=  850 RMS= 0.91929E-03 Markov E=    -398.3259204     t=   450719.7
Qu     112324 E=     -385.8845980053 steps=  845 RMS= 0.81916E-03 Markov E=    -398.3259204     t=   450723.4
Qu     112325 E=     -394.4608969258 steps=  568 RMS= 0.83498E-03 Markov E=    -398.3259204     t=   450725.5
Qu     112326 E=     -398.3290951311 steps=  588 RMS= 0.96320E-03 Markov E=    -398.3259204     t=   450727.8
Qu     112327 E=     -396.5428664338 steps=  456 RMS= 0.92287E-03 Markov E=    -398.3290951     t=   450729.3
Qu     112328 E=     2975.1786831484 steps=  724 RMS= 0.80076E-03 Markov E=    -398.3290951     t=   450732.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112329  did not converge
Qu     112329 E=   430573.4266149551 steps= 8712 RMS= 0.22681E-02 Markov E=    -398.3290951     t=   450781.6
Qu     112330 E=     -398.6229762174 steps=  382 RMS= 0.99712E-03 Markov E=    -398.3290951     t=   450782.7
Qu     112331 E=     2971.6217474671 steps=  731 RMS= 0.98523E-03 Markov E=    -398.6229762     t=   450785.8
Qu     112332 E=     -393.6916337773 steps=  462 RMS= 0.98640E-03 Markov E=    -398.6229762     t=   450787.3
Qu     112333 E=     -393.4873983524 steps=  686 RMS= 0.98093E-03 Markov E=    -398.6229762     t=   450790.0
WARNING - Quench  112334  did not converge
Qu     112334 E=  1054728.0875707610 steps=10000 RMS=  3.1254     Markov E=    -398.6229762     t=   450846.2
Qu     112335 E=     -396.6282731965 steps=  480 RMS= 0.81187E-03 Markov E=    -398.6229762     t=   450847.8
Qu     112336 E=     -392.7747247376 steps=  477 RMS= 0.79436E-03 Markov E=    -398.6229762     t=   450849.4
Qu     112337 E=     -390.6082211980 steps=  627 RMS= 0.83464E-03 Markov E=    -398.6229762     t=   450851.8
Qu     112338 E=     -398.6230553299 steps=  386 RMS= 0.67841E-03 Markov E=    -398.6229762     t=   450852.9
Qu     112339 E=     -382.2245330222 steps=  494 RMS= 0.97062E-03 Markov E=    -398.6230553     t=   450854.6
Qu     112340 E=     -398.3259202008 steps=  596 RMS= 0.91088E-03 Markov E=    -398.6230553     t=   450856.9
Qu     112341 E=     -398.3259145202 steps=  692 RMS= 0.94425E-03 Markov E=    -398.3259202     t=   450859.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112342  did not converge
Qu     112342 E=   404472.3261874770 steps= 8592 RMS= 0.30570E-02 Markov E=    -398.3259145     t=   450909.4
Qu     112343 E=     -398.3259205011 steps=  622 RMS= 0.81676E-03 Markov E=    -398.3259145     t=   450911.8
Qu     112344 E=     -384.1449699548 steps=  910 RMS= 0.49019E-03 Markov E=    -398.3259205     t=   450915.7
Qu     112345 E=     -392.7668409855 steps=  493 RMS= 0.88542E-03 Markov E=    -398.3259205     t=   450917.4
Qu     112346 E=     -393.9210220985 steps=  644 RMS= 0.88855E-03 Markov E=    -398.3259205     t=   450919.9
Qu     112347 E=     -390.4003621407 steps= 1027 RMS= 0.85059E-03 Markov E=    -398.3259205     t=   450924.4
Qu     112348 E=     -398.3258891619 steps=  668 RMS= 0.95435E-03 Markov E=    -398.3259205     t=   450927.2
Qu     112349 E=     -398.3259096505 steps=  322 RMS= 0.92439E-03 Markov E=    -398.3258892     t=   450928.1
Qu     112350 E=     -395.3764015228 steps=  644 RMS= 0.95565E-03 Markov E=    -398.3259097     t=   450930.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     112351 E=     -396.5035061254 steps=  778 RMS= 0.92289E-03 Markov E=    -398.3259097     t=   450933.9
Qu     112352 E=     -398.6050818691 steps=  652 RMS= 0.98161E-03 Markov E=    -398.3259097     t=   450936.4
Qu     112353 E=     -398.4033526566 steps=  484 RMS= 0.98155E-03 Markov E=    -398.6050819     t=   450938.1
Qu     112354 E=     -396.0063656456 steps=  483 RMS= 0.83925E-03 Markov E=    -398.4033527     t=   450939.7
Qu     112355 E=     -398.4033449534 steps=  538 RMS= 0.88449E-03 Markov E=    -398.4033527     t=   450941.6
Qu     112356 E=     -390.5654041138 steps=  882 RMS= 0.59923E-03 Markov E=    -398.4033450     t=   450945.3
Qu     112357 E=     -391.2638267952 steps=  535 RMS= 0.93479E-03 Markov E=    -398.4033450     t=   450947.2
Qu     112358 E=     -399.6056899525 steps=  640 RMS= 0.92483E-03 Markov E=    -398.4033450     t=   450949.7
Qu     112359 E=     -393.7670652802 steps=  746 RMS= 0.92714E-03 Markov E=    -399.6056900     t=   450952.8
Qu     112360 E=     -398.8559154082 steps=  501 RMS= 0.99064E-03 Markov E=    -399.6056900     t=   450954.5
Qu     112361 E=     -398.7583058616 steps=  676 RMS= 0.86177E-03 Markov E=    -398.8559154     t=   450957.2
Qu     112362 E=     -396.1082194385 steps=  651 RMS= 0.90328E-03 Markov E=    -398.7583059     t=   450959.7
Qu     112363 E=     -397.8966176295 steps=  529 RMS= 0.83236E-03 Markov E=    -398.7583059     t=   450961.6
Qu     112364 E=     -389.1280550246 steps=  525 RMS= 0.83792E-03 Markov E=    -397.8966176     t=   450963.5
Qu     112365 E=     -397.8966308793 steps=  584 RMS= 0.53826E-03 Markov E=    -397.8966176     t=   450965.7
Qu     112366 E=     -378.9011651654 steps=  776 RMS= 0.60318E-03 Markov E=    -397.8966309     t=   450968.7
Qu     112367 E=     -392.5043541101 steps=  637 RMS= 0.89029E-03 Markov E=    -397.8966309     t=   450971.2
Qu     112368 E=     -398.7571464835 steps=  452 RMS= 0.85592E-03 Markov E=    -397.8966309     t=   450972.7
Qu     112369 E=     -368.2116083183 steps=  926 RMS= 0.98248E-03 Markov E=    -398.7571465     t=   450976.7
Qu     112370 E=     -391.2199434814 steps=  598 RMS= 0.73577E-03 Markov E=    -398.7571465     t=   450979.0
Qu     112371 E=     -389.2534125893 steps=  754 RMS= 0.78022E-03 Markov E=    -398.7571465     t=   450982.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112372  did not converge
Qu     112372 E=     -391.0484915368 steps=  994 RMS=  86.075     Markov E=    -398.7571465     t=   450986.6
Qu     112373 E=     -398.7571459233 steps=  458 RMS= 0.99472E-03 Markov E=    -398.7571465     t=   450988.1
Qu     112374 E=     -372.5184962833 steps=  929 RMS= 0.80291E-03 Markov E=    -398.7571459     t=   450992.4
Qu     112375 E=     -395.9353320319 steps=  446 RMS= 0.94709E-03 Markov E=    -398.7571459     t=   450993.8
Qu     112376 E=     -395.9353507111 steps=  398 RMS= 0.96986E-03 Markov E=    -398.7571459     t=   450995.0
Qu     112377 E=     -394.0268108131 steps=  494 RMS= 0.82439E-03 Markov E=    -398.7571459     t=   450996.6
Qu     112378 E=     -395.9353712250 steps=  477 RMS= 0.94076E-03 Markov E=    -398.7571459     t=   450998.2
Qu     112379 E=     -393.0072721747 steps=  413 RMS= 0.88177E-03 Markov E=    -398.7571459     t=   450999.5
Qu     112380 E=     -385.0929115902 steps=  636 RMS= 0.91765E-03 Markov E=    -398.7571459     t=   451001.9
Qu     112381 E=   147663.4167215955 steps= 4986 RMS= 0.77060E-03 Markov E=    -398.7571459     t=   451028.9
Qu     112382 E=     -398.7571167772 steps=  350 RMS= 0.84281E-03 Markov E=    -398.7571459     t=   451029.9
Qu     112383 E=     -392.1200941993 steps=  742 RMS= 0.98944E-03 Markov E=    -398.7571168     t=   451032.9
Qu     112384 E=     -393.5108444210 steps=  775 RMS= 0.90778E-03 Markov E=    -398.7571168     t=   451036.1
Qu     112385 E=     -398.7571489456 steps=  455 RMS= 0.93571E-03 Markov E=    -398.7571168     t=   451037.6
Qu     112386 E=     -398.7571412292 steps=  424 RMS= 0.96878E-03 Markov E=    -398.7571489     t=   451038.9
Qu     112387 E=     -390.0569649647 steps=  753 RMS= 0.91696E-03 Markov E=    -398.7571412     t=   451041.8
Qu     112388 E=     -398.7571447470 steps=  396 RMS= 0.96508E-03 Markov E=    -398.7571412     t=   451043.0
Qu     112389 E=     -391.6021892785 steps=  618 RMS= 0.75599E-03 Markov E=    -398.7571447     t=   451045.4
Qu     112390 E=     -398.8559315852 steps=  559 RMS= 0.96410E-03 Markov E=    -398.7571447     t=   451047.4
Qu     112391 E=     -393.5721059833 steps=  673 RMS= 0.94930E-03 Markov E=    -398.8559316     t=   451050.1
Qu     112392 E=     -395.9353630784 steps=  621 RMS= 0.98579E-03 Markov E=    -398.8559316     t=   451052.4
Qu     112393 E=     -398.8559145568 steps=  368 RMS= 0.88861E-03 Markov E=    -398.8559316     t=   451053.5
Qu     112394 E=     -396.7763566871 steps=  414 RMS= 0.73607E-03 Markov E=    -398.8559146     t=   451054.8
Qu     112395 E=     -399.0864828167 steps=  451 RMS= 0.94589E-03 Markov E=    -398.8559146     t=   451056.2
Qu     112396 E=     -397.8795516481 steps=  436 RMS= 0.84702E-03 Markov E=    -399.0864828     t=   451057.6
Qu     112397 E=     -396.0420882372 steps=  501 RMS= 0.95175E-03 Markov E=    -399.0864828     t=   451059.3
Qu     112398 E=     -399.0864957046 steps=  515 RMS= 0.67872E-03 Markov E=    -399.0864828     t=   451061.2
Qu     112399 E=     -388.7786743814 steps=  757 RMS= 0.71600E-03 Markov E=    -399.0864957     t=   451064.2
Qu     112400 E=     -399.0864886129 steps=  674 RMS= 0.91244E-03 Markov E=    -399.0864957     t=   451066.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112401 E=     -400.2509824730 steps=  543 RMS= 0.98198E-03 Markov E=    -399.0864886     t=   451069.0
Qu     112402 E=     -368.2873556049 steps=  803 RMS= 0.94675E-03 Markov E=    -400.2509825     t=   451072.5
WARNING - Quench  112403  did not converge
Qu     112403 E=   403710.9894142068 steps=10000 RMS= 0.12888E-01 Markov E=    -400.2509825     t=   451129.0
Qu     112404 E=     -398.0336489476 steps=  513 RMS= 0.99972E-03 Markov E=    -400.2509825     t=   451130.7
Qu     112405 E=     -384.7597794881 steps=  685 RMS= 0.97558E-03 Markov E=    -400.2509825     t=   451133.4
Qu     112406 E=     -400.2510472789 steps=  395 RMS= 0.81017E-03 Markov E=    -400.2509825     t=   451134.5
Qu     112407 E=     -397.9466346789 steps=  768 RMS= 0.96910E-03 Markov E=    -400.2510473     t=   451137.7
Qu     112408 E=     -400.2510455750 steps=  555 RMS= 0.96032E-03 Markov E=    -400.2510473     t=   451139.7
Qu     112409 E=     -380.9437320790 steps=  517 RMS= 0.82981E-03 Markov E=    -400.2510456     t=   451141.5
Qu     112410 E=     -398.3974765567 steps=  633 RMS= 0.94470E-03 Markov E=    -400.2510456     t=   451144.0
Qu     112411 E=     -394.6142393020 steps=  834 RMS= 0.72792E-03 Markov E=    -398.3974766     t=   451147.4
Qu     112412 E=     -378.9199982450 steps=  505 RMS= 0.95935E-03 Markov E=    -398.3974766     t=   451149.2
Qu     112413 E=     -398.3974178565 steps=  359 RMS= 0.84157E-03 Markov E=    -398.3974766     t=   451150.2
Qu     112414 E=     -398.3974702916 steps=  707 RMS= 0.87247E-03 Markov E=    -398.3974179     t=   451153.0
Qu     112415 E=     -388.7346913395 steps=  714 RMS= 0.89598E-03 Markov E=    -398.3974703     t=   451155.6
Qu     112416 E=     -380.3260155704 steps=  753 RMS= 0.97494E-03 Markov E=    -398.3974703     t=   451158.5
Qu     112417 E=     -400.2398131524 steps=  735 RMS= 0.88276E-03 Markov E=    -398.3974703     t=   451161.4
Qu     112418 E=     -399.0654742194 steps=  505 RMS= 0.98904E-03 Markov E=    -400.2398132     t=   451163.0
Qu     112419 E=     -390.7635214513 steps=  633 RMS= 0.81972E-03 Markov E=    -400.2398132     t=   451165.4
Qu     112420 E=     2964.5380753226 steps=  726 RMS= 0.99005E-03 Markov E=    -400.2398132     t=   451168.4
Qu     112421 E=     -394.0642949023 steps=  594 RMS= 0.78197E-03 Markov E=    -400.2398132     t=   451170.6
Qu     112422 E=     -398.0507548740 steps=  512 RMS= 0.84278E-03 Markov E=    -400.2398132     t=   451172.4
Qu     112423 E=     -397.8578847358 steps=  843 RMS= 0.85928E-03 Markov E=    -400.2398132     t=   451176.0
Qu     112424 E=     -386.8065503343 steps=  960 RMS= 0.89962E-03 Markov E=    -400.2398132     t=   451180.1
Qu     112425 E=     -392.8927796141 steps=  469 RMS= 0.92653E-03 Markov E=    -400.2398132     t=   451181.6
Qu     112426 E=     -400.2013971854 steps=  466 RMS= 0.96666E-03 Markov E=    -400.2398132     t=   451183.1
Qu     112427 E=     -400.5293228312 steps=  648 RMS= 0.66494E-03 Markov E=    -400.2013972     t=   451185.7
Qu     112428 E=     -402.4979480389 steps=  619 RMS= 0.61402E-03 Markov E=    -400.5293228     t=   451188.1
Qu     112429 E=     -401.8990931867 steps=  345 RMS= 0.95679E-03 Markov E=    -402.4979480     t=   451189.1
Qu     112430 E=     -400.5949041420 steps=  495 RMS= 0.80855E-03 Markov E=    -402.4979480     t=   451190.8
Qu     112431 E=     -375.6174084522 steps=  765 RMS= 0.81087E-03 Markov E=    -402.4979480     t=   451193.9
Qu     112432 E=     -401.8991364925 steps=  436 RMS= 0.94325E-03 Markov E=    -402.4979480     t=   451195.4
Qu     112433 E=     -397.4628658463 steps=  690 RMS= 0.94133E-03 Markov E=    -402.4979480     t=   451198.2
Qu     112434 E=     -400.2014150919 steps=  533 RMS= 0.91249E-03 Markov E=    -402.4979480     t=   451200.1
Qu     112435 E=     -402.4979548712 steps=  422 RMS= 0.99941E-03 Markov E=    -402.4979480     t=   451201.4
Qu     112436 E=     -401.7174137567 steps=  633 RMS= 0.99088E-03 Markov E=    -402.4979549     t=   451203.9
Qu     112437 E=     -401.0602646564 steps=  486 RMS= 0.84291E-03 Markov E=    -401.7174138     t=   451205.5
Qu     112438 E=     -401.7299915037 steps=  599 RMS= 0.89477E-03 Markov E=    -401.0602647     t=   451207.8
Qu     112439 E=     -401.1859527916 steps=  515 RMS= 0.93516E-03 Markov E=    -401.7299915     t=   451209.6
Qu     112440 E=     -395.9007815855 steps=  753 RMS= 0.99904E-03 Markov E=    -401.7299915     t=   451212.6
Qu     112441 E=     -388.7339927789 steps=  493 RMS= 0.99641E-03 Markov E=    -401.7299915     t=   451214.3
Qu     112442 E=     -376.4861719908 steps=  603 RMS= 0.77938E-03 Markov E=    -401.7299915     t=   451216.6
Qu     112443 E=     -401.7294845001 steps=  929 RMS= 0.84707E-03 Markov E=    -401.7299915     t=   451220.7
Qu     112444 E=     -377.8626489511 steps=  788 RMS= 0.87215E-03 Markov E=    -401.7294845     t=   451223.7
Qu     112445 E=     -396.8530209932 steps=  642 RMS= 0.88917E-03 Markov E=    -401.7294845     t=   451226.1
Qu     112446 E=     -401.6094897030 steps=  422 RMS= 0.97583E-03 Markov E=    -401.7294845     t=   451227.5
Qu     112447 E=     -401.9337950110 steps=  768 RMS= 0.95752E-03 Markov E=    -401.6094897     t=   451230.6
Qu     112448 E=     -401.1860082778 steps=  450 RMS= 0.93054E-03 Markov E=    -401.9337950     t=   451232.1
Qu     112449 E=     -391.6240473612 steps=  637 RMS= 0.97231E-03 Markov E=    -401.1860083     t=   451234.6
Qu     112450 E=     -396.8864746813 steps=  739 RMS= 0.89319E-03 Markov E=    -401.1860083     t=   451237.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     112451 E=     -387.2269568667 steps=  739 RMS= 0.60757E-03 Markov E=    -401.1860083     t=   451240.6
Qu     112452 E=   148925.1476393946 steps= 4423 RMS= 0.87228E-03 Markov E=    -401.1860083     t=   451265.1
Qu     112453 E=     -394.3566468836 steps=  608 RMS= 0.92225E-03 Markov E=    -401.1860083     t=   451267.4
Qu     112454 E=     -395.6964775632 steps=  485 RMS= 0.82808E-03 Markov E=    -401.1860083     t=   451269.2
Qu     112455 E=     2981.0661348198 steps=  614 RMS= 0.97515E-03 Markov E=    -401.1860083     t=   451271.5
Qu     112456 E=     -401.0716337588 steps=  849 RMS= 0.93338E-03 Markov E=    -401.1860083     t=   451275.2
Qu     112457 E=     -401.0602572242 steps=  720 RMS= 0.92513E-03 Markov E=    -401.0716338     t=   451278.1
Qu     112458 E=     -401.0602338043 steps=  404 RMS= 0.87807E-03 Markov E=    -401.0602572     t=   451279.4
Qu     112459 E=     -397.6332263603 steps=  588 RMS= 0.91040E-03 Markov E=    -401.0602338     t=   451281.6
Qu     112460 E=     -390.3682609592 steps=  681 RMS= 0.96851E-03 Markov E=    -401.0602338     t=   451284.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112461  did not converge
Qu     112461 E=     -386.4550163004 steps=  993 RMS= 0.11556E-01 Markov E=    -401.0602338     t=   451288.8
Qu     112462 E=     -399.9483811349 steps=  578 RMS= 0.93524E-03 Markov E=    -401.0602338     t=   451291.0
Qu     112463 E=     -397.6904043279 steps=  463 RMS= 0.96131E-03 Markov E=    -401.0602338     t=   451292.5
Qu     112464 E=     -393.4409403701 steps=  440 RMS= 0.96612E-03 Markov E=    -401.0602338     t=   451294.0
Qu     112465 E=     -401.1860191459 steps=  451 RMS= 0.75783E-03 Markov E=    -401.0602338     t=   451295.4
Qu     112466 E=     -398.9321538360 steps=  647 RMS= 0.63289E-03 Markov E=    -401.1860191     t=   451297.9
Qu     112467 E=     -374.8923966802 steps=  713 RMS= 0.68333E-03 Markov E=    -398.9321538     t=   451300.8
Qu     112468 E=     2099.2741184844 steps=  608 RMS= 0.97278E-03 Markov E=    -398.9321538     t=   451303.1
Qu     112469 E=     -399.7549360145 steps=  432 RMS= 0.91509E-03 Markov E=    -398.9321538     t=   451304.5
Qu     112470 E=     -381.8879419960 steps=  983 RMS= 0.93808E-03 Markov E=    -399.7549360     t=   451309.0
Qu     112471 E=     -387.1532566724 steps=  705 RMS= 0.78362E-03 Markov E=    -399.7549360     t=   451311.9
Qu     112472 E=     -379.9278291080 steps=  687 RMS= 0.54816E-03 Markov E=    -399.7549360     t=   451314.6
Qu     112473 E=     -384.2812974209 steps=  757 RMS= 0.99254E-03 Markov E=    -399.7549360     t=   451317.6
Qu     112474 E=     -394.9978885741 steps=  577 RMS= 0.81099E-03 Markov E=    -399.7549360     t=   451319.7
Qu     112475 E=     -399.4124700368 steps=  527 RMS= 0.99837E-03 Markov E=    -399.7549360     t=   451321.6
Qu     112476 E=     -399.4124911794 steps=  548 RMS= 0.61141E-03 Markov E=    -399.4124700     t=   451323.6
Qu     112477 E=     -390.7220374275 steps=  855 RMS= 0.77722E-03 Markov E=    -399.4124912     t=   451327.3
Qu     112478 E=     -388.0873019225 steps=  650 RMS= 0.76983E-03 Markov E=    -399.4124912     t=   451329.9
Qu     112479 E=     -392.5612819450 steps=  535 RMS= 0.87362E-03 Markov E=    -399.4124912     t=   451331.9
Qu     112480 E=     -394.3534335593 steps=  589 RMS= 0.93162E-03 Markov E=    -399.4124912     t=   451334.1
Qu     112481 E=     -396.6849170593 steps=  892 RMS= 0.81618E-03 Markov E=    -399.4124912     t=   451337.9
Qu     112482 E=     -383.8654420140 steps=  704 RMS= 0.92211E-03 Markov E=    -399.4124912     t=   451340.7
Qu     112483 E=     -365.4914173010 steps=  581 RMS= 0.82220E-03 Markov E=    -399.4124912     t=   451342.9
Qu     112484 E=     -395.6755095644 steps=  601 RMS= 0.93898E-03 Markov E=    -399.4124912     t=   451345.1
Qu     112485 E=     -381.4536883412 steps=  748 RMS= 0.86733E-03 Markov E=    -399.4124912     t=   451348.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112486  did not converge
Qu     112486 E=     -399.0779718339 steps=  988 RMS= 0.14887E-01 Markov E=    -399.4124912     t=   451352.6
Qu     112487 E=     -399.0800752221 steps=  606 RMS= 0.77014E-03 Markov E=    -399.0779718     t=   451354.9
Qu     112488 E=     -398.3391567974 steps=  781 RMS= 0.78838E-03 Markov E=    -399.0800752     t=   451358.1
Qu     112489 E=     -391.6501611138 steps=  784 RMS= 0.83289E-03 Markov E=    -399.0800752     t=   451361.4
Qu     112490 E=     -376.0835167948 steps=  685 RMS= 0.66582E-03 Markov E=    -399.0800752     t=   451364.2
Qu     112491 E=     -399.0800790688 steps=  567 RMS= 0.88964E-03 Markov E=    -399.0800752     t=   451366.3
Qu     112492 E=     -397.2029518991 steps=  382 RMS= 0.82733E-03 Markov E=    -399.0800791     t=   451367.4
Qu     112493 E=     -380.7259835819 steps=  761 RMS= 0.80591E-03 Markov E=    -399.0800791     t=   451370.6
Qu     112494 E=     -399.0800532938 steps=  452 RMS= 0.93683E-03 Markov E=    -399.0800791     t=   451372.1
Qu     112495 E=     -381.1806621835 steps=  884 RMS= 0.86047E-03 Markov E=    -399.0800533     t=   451376.0
Qu     112496 E=     -383.1841032308 steps=  884 RMS= 0.47392E-03 Markov E=    -399.0800533     t=   451379.5
Qu     112497 E=     -379.0278822748 steps=  524 RMS= 0.83140E-03 Markov E=    -399.0800533     t=   451381.4
Qu     112498 E=     -389.0025373183 steps=  441 RMS= 0.91267E-03 Markov E=    -399.0800533     t=   451382.8
Qu     112499 E=     -399.0800758767 steps=  502 RMS= 0.78917E-03 Markov E=    -399.0800533     t=   451384.5
Qu     112500 E=     -394.0778015393 steps=  667 RMS= 0.82791E-03 Markov E=    -399.0800759     t=   451387.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112501 E=     -398.8898868200 steps=  625 RMS= 0.82513E-03 Markov E=    -399.0800759     t=   451389.6
Qu     112502 E=     -379.9281593670 steps=  596 RMS= 0.74659E-03 Markov E=    -398.8898868     t=   451391.8
Qu     112503 E=     -379.3189489818 steps=  516 RMS= 0.94165E-03 Markov E=    -398.8898868     t=   451393.7
Qu     112504 E=     -398.6663763101 steps=  490 RMS= 0.90273E-03 Markov E=    -398.8898868     t=   451395.4
Qu     112505 E=     -397.9469117913 steps=  626 RMS= 0.79182E-03 Markov E=    -398.8898868     t=   451397.8
Qu     112506 E=     -394.3301723606 steps=  478 RMS= 0.90378E-03 Markov E=    -397.9469118     t=   451399.5
Qu     112507 E=     -387.2940689583 steps=  907 RMS= 0.94856E-03 Markov E=    -397.9469118     t=   451403.3
Qu     112508 E=     -397.9468509922 steps=  380 RMS= 0.94000E-03 Markov E=    -397.9469118     t=   451404.4
Qu     112509 E=     3323.3176487196 steps=  971 RMS= 0.90906E-03 Markov E=    -397.9468510     t=   451408.8
Qu     112510 E=     -387.2114952694 steps=  488 RMS= 0.88903E-03 Markov E=    -397.9468510     t=   451410.4
Qu     112511 E=     -377.3220055852 steps= 1003 RMS= 0.66915E-03 Markov E=    -397.9468510     t=   451415.0
Qu     112512 E=     -393.6576169685 steps=  519 RMS= 0.86127E-03 Markov E=    -397.9468510     t=   451416.8
Qu     112513 E=     -390.5626956995 steps=  656 RMS= 0.73451E-03 Markov E=    -397.9468510     t=   451419.4
Qu     112514 E=     -391.4430804229 steps=  584 RMS= 0.73266E-03 Markov E=    -397.9468510     t=   451421.5
Qu     112515 E=   147130.3425711431 steps= 5088 RMS= 0.92879E-03 Markov E=    -397.9468510     t=   451449.8
Qu     112516 E=     -396.1203445466 steps=  414 RMS= 0.99741E-03 Markov E=    -397.9468510     t=   451451.1
WARNING - Quench  112517  did not converge
Qu     112517 E=  1032795.3636886070 steps=10000 RMS= 0.10717     Markov E=    -397.9468510     t=   451506.5
Qu     112518 E=     -396.1647322827 steps=  719 RMS= 0.82720E-03 Markov E=    -397.9468510     t=   451509.5
Qu     112519 E=     -390.8229310583 steps=  830 RMS= 0.50398E-03 Markov E=    -397.9468510     t=   451512.9
Qu     112520 E=     -403.8257592986 steps=  683 RMS= 0.65606E-03 Markov E=    -397.9468510     t=   451515.6
Qu     112521 E=     -398.2066175429 steps=  435 RMS= 0.92351E-03 Markov E=    -403.8257593     t=   451517.0
Qu     112522 E=     -403.8257556012 steps=  431 RMS= 0.74011E-03 Markov E=    -403.8257593     t=   451518.4
Qu     112523 E=     -399.1183215687 steps=  357 RMS= 0.92467E-03 Markov E=    -403.8257556     t=   451519.4
Qu     112524 E=     -382.1734248175 steps=  727 RMS= 0.95607E-03 Markov E=    -403.8257556     t=   451522.2
Qu     112525 E=     -403.8257290380 steps=  741 RMS= 0.97188E-03 Markov E=    -403.8257556     t=   451525.3
Qu     112526 E=     -383.9794671660 steps=  689 RMS= 0.66378E-03 Markov E=    -403.8257290     t=   451528.0
Qu     112527 E=     -399.0457384542 steps=  638 RMS= 0.99171E-03 Markov E=    -403.8257290     t=   451530.4
Qu     112528 E=     -403.8257521367 steps=  597 RMS= 0.84898E-03 Markov E=    -403.8257290     t=   451532.7
Qu     112529 E=     -388.8162352829 steps=  612 RMS= 0.94676E-03 Markov E=    -403.8257521     t=   451535.0
Qu     112530 E=     -380.4650759252 steps=  463 RMS= 0.92842E-03 Markov E=    -403.8257521     t=   451536.5
Qu     112531 E=     -400.2480159140 steps=  448 RMS= 0.89864E-03 Markov E=    -403.8257521     t=   451538.0
Qu     112532 E=     -388.9785402426 steps=  900 RMS= 0.77457E-03 Markov E=    -400.2480159     t=   451541.7
Qu     112533 E=     -379.1511899745 steps=  794 RMS= 0.95105E-03 Markov E=    -400.2480159     t=   451545.0
Qu     112534 E=     -390.2545935195 steps=  436 RMS= 0.85895E-03 Markov E=    -400.2480159     t=   451546.5
Qu     112535 E=     -386.8134856331 steps=  771 RMS= 0.88598E-03 Markov E=    -400.2480159     t=   451549.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112536  did not converge
Qu     112536 E=  1007799.6660439320 steps= 9681 RMS= 0.19746E-01 Markov E=    -400.2480159     t=   451604.8
Qu     112537 E=     -400.9077272366 steps=  873 RMS= 0.97569E-03 Markov E=    -400.2480159     t=   451608.5
Qu     112538 E=     -401.5206783318 steps=  607 RMS= 0.89720E-03 Markov E=    -400.9077272     t=   451610.8
Qu     112539 E=     -401.5206599010 steps=  365 RMS= 0.92140E-03 Markov E=    -401.5206783     t=   451611.9
Qu     112540 E=     -400.3679939140 steps=  505 RMS= 0.90756E-03 Markov E=    -401.5206599     t=   451613.6
Qu     112541 E=   147469.4563106719 steps= 4137 RMS= 0.53746E-03 Markov E=    -401.5206599     t=   451636.0
Qu     112542 E=     -399.6253912439 steps=  471 RMS= 0.64643E-03 Markov E=    -401.5206599     t=   451637.6
Qu     112543 E=     -400.7349729830 steps=  490 RMS= 0.90504E-03 Markov E=    -399.6253912     t=   451639.2
Qu     112544 E=     -369.9470981310 steps=  472 RMS= 0.93444E-03 Markov E=    -400.7349730     t=   451640.6
Qu     112545 E=     2104.7150805729 steps=  784 RMS= 0.95211E-03 Markov E=    -400.7349730     t=   451643.8
Qu     112546 E=     -401.3083464809 steps=  483 RMS= 0.98261E-03 Markov E=    -400.7349730     t=   451645.3
Qu     112547 E=     -402.8798138556 steps=  400 RMS= 0.80919E-03 Markov E=    -401.3083465     t=   451646.6
Qu     112548 E=     -397.7971162357 steps=  363 RMS= 0.98827E-03 Markov E=    -402.8798139     t=   451647.6
Qu     112549 E=     -402.4413771031 steps=  332 RMS= 0.70473E-03 Markov E=    -402.8798139     t=   451648.5
Qu     112550 E=     -393.6996149192 steps=  632 RMS= 0.84453E-03 Markov E=    -402.4413771     t=   451651.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     112551 E=     -399.6267525738 steps=  690 RMS= 0.80723E-03 Markov E=    -402.4413771     t=   451653.8
Qu     112552 E=     -400.4865756401 steps=  498 RMS= 0.86882E-03 Markov E=    -402.4413771     t=   451655.5
Qu     112553 E=     -397.6888294288 steps=  353 RMS= 0.88663E-03 Markov E=    -402.4413771     t=   451656.5
Qu     112554 E=     -398.2207032974 steps=  707 RMS= 0.98923E-03 Markov E=    -402.4413771     t=   451659.4
Qu     112555 E=     -394.0449511818 steps=  526 RMS= 0.86474E-03 Markov E=    -402.4413771     t=   451661.3
Qu     112556 E=     -402.8798268831 steps=  445 RMS= 0.97921E-03 Markov E=    -402.4413771     t=   451662.8
Qu     112557 E=     -385.4165557009 steps=  964 RMS= 0.96264E-03 Markov E=    -402.8798269     t=   451667.1
Qu     112558 E=     -402.8798331998 steps=  466 RMS= 0.99328E-03 Markov E=    -402.8798269     t=   451668.7
Qu     112559 E=     -397.7807793853 steps=  476 RMS= 0.98655E-03 Markov E=    -402.8798332     t=   451670.4
Qu     112560 E=     -402.8798044885 steps=  336 RMS= 0.96068E-03 Markov E=    -402.8798332     t=   451671.3
Qu     112561 E=     -391.2551234417 steps=  475 RMS= 0.69254E-03 Markov E=    -402.8798045     t=   451672.9
Qu     112562 E=     -374.7233761049 steps=  745 RMS= 0.90898E-03 Markov E=    -402.8798045     t=   451676.0
Qu     112563 E=     -399.8892486523 steps=  495 RMS= 0.89515E-03 Markov E=    -402.8798045     t=   451677.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112564  did not converge
Qu     112564 E=  1063987.7296721260 steps= 8441 RMS= 0.97342E-02 Markov E=    -402.8798045     t=   451725.4
Qu     112565 E=     -391.6450199291 steps=  570 RMS= 0.87348E-03 Markov E=    -402.8798045     t=   451727.5
Qu     112566 E=     -402.4413676979 steps=  398 RMS= 0.83095E-03 Markov E=    -402.8798045     t=   451728.7
Qu     112567 E=     -399.0378218144 steps=  722 RMS= 0.76020E-03 Markov E=    -402.4413677     t=   451731.7
Qu     112568 E=     -397.2253539311 steps=  726 RMS= 0.78952E-03 Markov E=    -402.4413677     t=   451734.7
Qu     112569 E=     -402.4413486262 steps=  333 RMS= 0.98288E-03 Markov E=    -402.4413677     t=   451735.6
Qu     112570 E=     -399.2444799542 steps=  622 RMS= 0.97831E-03 Markov E=    -402.4413486     t=   451738.0
Qu     112571 E=     -391.3863057035 steps=  963 RMS= 0.95485E-03 Markov E=    -399.2444800     t=   451742.4
Qu     112572 E=     -387.8673683466 steps=  693 RMS= 0.64912E-03 Markov E=    -399.2444800     t=   451745.1
Qu     112573 E=     -382.0256226954 steps=  649 RMS= 0.88252E-03 Markov E=    -399.2444800     t=   451747.4
Qu     112574 E=     -399.2473855328 steps=  403 RMS= 0.85251E-03 Markov E=    -399.2444800     t=   451748.7
Qu     112575 E=     -387.6729594145 steps=  697 RMS= 0.95489E-03 Markov E=    -399.2473855     t=   451751.5
Qu     112576 E=     -386.8805442804 steps=  643 RMS= 0.99517E-03 Markov E=    -399.2473855     t=   451753.9
Qu     112577 E=     -399.2474087551 steps=  417 RMS= 0.93307E-03 Markov E=    -399.2473855     t=   451755.2
Qu     112578 E=     -370.5827587997 steps=  645 RMS= 0.99556E-03 Markov E=    -399.2474088     t=   451757.7
WARNING - Quench  112579  did not converge
Qu     112579 E=  1009747.4197324230 steps=10000 RMS=  4.0609     Markov E=    -399.2474088     t=   451813.8
Qu     112580 E=     -399.2474231024 steps=  670 RMS= 0.59212E-03 Markov E=    -399.2474088     t=   451816.5
Qu     112581 E=     -392.6624296376 steps=  640 RMS= 0.93542E-03 Markov E=    -399.2474231     t=   451818.9
Qu     112582 E=     -396.9515901645 steps=  503 RMS= 0.77026E-03 Markov E=    -399.2474231     t=   451820.6
Qu     112583 E=     -391.4467110511 steps=  613 RMS= 0.58062E-03 Markov E=    -399.2474231     t=   451822.9
Qu     112584 E=     -399.2473845561 steps=  415 RMS= 0.88702E-03 Markov E=    -399.2474231     t=   451824.3
Qu     112585 E=     -385.4082633541 steps=  628 RMS= 0.89358E-03 Markov E=    -399.2473846     t=   451826.6
Qu     112586 E=     -397.2052805076 steps=  473 RMS= 0.93692E-03 Markov E=    -399.2473846     t=   451828.2
Qu     112587 E=     -393.9724131487 steps=  556 RMS= 0.91158E-03 Markov E=    -397.2052805     t=   451830.3
Qu     112588 E=     -387.5743568175 steps=  754 RMS= 0.96664E-03 Markov E=    -397.2052805     t=   451833.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112589  did not converge
Qu     112589 E=  1067758.2385326880 steps= 8377 RMS= 0.20706E-01 Markov E=    -397.2052805     t=   451880.7
Qu     112590 E=     -379.3569094730 steps=  777 RMS= 0.86122E-03 Markov E=    -397.2052805     t=   451883.9
Qu     112591 E=     -394.1123263614 steps=  894 RMS= 0.81752E-03 Markov E=    -397.2052805     t=   451887.8
Qu     112592 E=     -378.6496762645 steps=  824 RMS= 0.90078E-03 Markov E=    -397.2052805     t=   451891.3
Qu     112593 E=     -388.7038016142 steps=  444 RMS= 0.92479E-03 Markov E=    -397.2052805     t=   451892.8
Qu     112594 E=     -385.1146328058 steps=  800 RMS= 0.99272E-03 Markov E=    -397.2052805     t=   451896.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112595  did not converge
Qu     112595 E=  1067758.2396347640 steps= 9657 RMS= 0.29127E-01 Markov E=    -397.2052805     t=   451950.8
Qu     112596 E=     -381.0393272913 steps=  757 RMS= 0.64676E-03 Markov E=    -397.2052805     t=   451953.8
Qu     112597 E=     -393.3865050471 steps=  537 RMS= 0.98760E-03 Markov E=    -397.2052805     t=   451955.7
Qu     112598 E=     -387.0293821609 steps=  668 RMS= 0.90479E-03 Markov E=    -397.2052805     t=   451958.3
Qu     112599 E=     -399.2474148324 steps=  418 RMS= 0.94741E-03 Markov E=    -397.2052805     t=   451959.6
Qu     112600 E=     -402.3968888366 steps=  549 RMS= 0.99447E-03 Markov E=    -399.2474148     t=   451961.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112601 E=     -402.3968980662 steps=  446 RMS= 0.91712E-03 Markov E=    -402.3968888     t=   451963.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112602  did not converge
Qu     112602 E=   609839.7767704553 steps= 9070 RMS= 0.70804E-02 Markov E=    -402.3968981     t=   452013.5
Qu     112603 E=     -399.2325710154 steps=  428 RMS= 0.76439E-03 Markov E=    -402.3968981     t=   452014.8
Qu     112604 E=     -403.9135722259 steps=  349 RMS= 0.99108E-03 Markov E=    -402.3968981     t=   452015.8
Qu     112605 E=     -392.8787393300 steps=  772 RMS= 0.89978E-03 Markov E=    -403.9135722     t=   452019.0
Qu     112606 E=     -391.4407490812 steps=  610 RMS= 0.96490E-03 Markov E=    -403.9135722     t=   452021.4
Qu     112607 E=     2799.3900957125 steps=  525 RMS= 0.84975E-03 Markov E=    -403.9135722     t=   452023.3
Qu     112608 E=     -390.2278080581 steps=  665 RMS= 0.98906E-03 Markov E=    -403.9135722     t=   452025.9
Qu     112609 E=     -403.9135777896 steps=  379 RMS= 0.96178E-03 Markov E=    -403.9135722     t=   452027.0
Qu     112610 E=     -396.1041890236 steps=  650 RMS= 0.94150E-03 Markov E=    -403.9135778     t=   452029.6
Qu     112611 E=     -399.2329117717 steps=  429 RMS= 0.79989E-03 Markov E=    -403.9135778     t=   452031.0
Qu     112612 E=     -403.9135782179 steps=  365 RMS= 0.86816E-03 Markov E=    -403.9135778     t=   452032.1
Qu     112613 E=     -397.2135873800 steps=  699 RMS= 0.99427E-03 Markov E=    -403.9135782     t=   452034.9
Qu     112614 E=     -380.3618993816 steps=  629 RMS= 0.85280E-03 Markov E=    -403.9135782     t=   452037.3
Qu     112615 E=     -403.9135786195 steps=  356 RMS= 0.90737E-03 Markov E=    -403.9135782     t=   452038.3
Qu     112616 E=     -391.2132640639 steps=  602 RMS= 0.97262E-03 Markov E=    -403.9135786     t=   452040.6
Qu     112617 E=     -400.4098182583 steps=  522 RMS= 0.94565E-03 Markov E=    -403.9135786     t=   452042.5
Qu     112618 E=     -398.2039920758 steps=  563 RMS= 0.84172E-03 Markov E=    -403.9135786     t=   452044.6
Qu     112619 E=     -402.3968963471 steps=  373 RMS= 0.99140E-03 Markov E=    -403.9135786     t=   452045.7
Qu     112620 E=     -400.7155411027 steps=  378 RMS= 0.96728E-03 Markov E=    -402.3968963     t=   452046.8
Qu     112621 E=     -402.3968884888 steps=  386 RMS= 0.91760E-03 Markov E=    -402.3968963     t=   452048.0
Qu     112622 E=     -403.9135740015 steps=  404 RMS= 0.76468E-03 Markov E=    -402.3968885     t=   452049.2
Qu     112623 E=     -393.2432599316 steps=  522 RMS= 0.86794E-03 Markov E=    -403.9135740     t=   452051.0
Qu     112624 E=     -400.1341337081 steps=  514 RMS= 0.98465E-03 Markov E=    -403.9135740     t=   452052.9
Qu     112625 E=     -384.4631736358 steps=  538 RMS= 0.90796E-03 Markov E=    -403.9135740     t=   452054.6
Qu     112626 E=     -399.2325784489 steps=  706 RMS= 0.80241E-03 Markov E=    -403.9135740     t=   452057.5
Qu     112627 E=     -403.9135834348 steps=  383 RMS= 0.87454E-03 Markov E=    -403.9135740     t=   452058.6
Qu     112628 E=     -392.6469433558 steps=  421 RMS= 0.93123E-03 Markov E=    -403.9135834     t=   452059.9
Qu     112629 E=     -390.5646779871 steps=  490 RMS= 0.67114E-03 Markov E=    -403.9135834     t=   452061.5
Qu     112630 E=     -403.9135797308 steps=  396 RMS= 0.89944E-03 Markov E=    -403.9135834     t=   452062.7
Qu     112631 E=     -399.2324543520 steps=  364 RMS= 0.79976E-03 Markov E=    -403.9135797     t=   452063.8
Qu     112632 E=     -403.9135696060 steps=  379 RMS= 0.99854E-03 Markov E=    -403.9135797     t=   452064.9
Qu     112633 E=     -402.2921698572 steps=  373 RMS= 0.88272E-03 Markov E=    -403.9135696     t=   452066.0
Qu     112634 E=     -390.5508887281 steps=  665 RMS= 0.97495E-03 Markov E=    -402.2921699     t=   452068.5
Qu     112635 E=     -398.4083270440 steps=  328 RMS= 0.89056E-03 Markov E=    -402.2921699     t=   452069.4
Qu     112636 E=     -391.9642464590 steps=  652 RMS= 0.71362E-03 Markov E=    -402.2921699     t=   452071.9
Qu     112637 E=     -392.5549061832 steps=  651 RMS= 0.85641E-03 Markov E=    -402.2921699     t=   452074.5
Qu     112638 E=     -404.4540108692 steps=  727 RMS= 0.95743E-03 Markov E=    -402.2921699     t=   452077.4
Qu     112639 E=     -379.9258550720 steps= 1126 RMS= 0.98756E-03 Markov E=    -404.4540109     t=   452082.6
Qu     112640 E=     -404.4540155210 steps=  346 RMS= 0.88302E-03 Markov E=    -404.4540109     t=   452083.6
Qu     112641 E=     -378.7593994699 steps=  837 RMS= 0.99273E-03 Markov E=    -404.4540155     t=   452086.9
Qu     112642 E=     -404.4540034065 steps=  433 RMS= 0.95930E-03 Markov E=    -404.4540155     t=   452088.3
Qu     112643 E=     -401.3482404774 steps=  800 RMS= 0.85337E-03 Markov E=    -404.4540034     t=   452091.7
Qu     112644 E=     -403.4555814013 steps=  473 RMS= 0.95217E-03 Markov E=    -404.4540034     t=   452093.3
Qu     112645 E=     -391.8115736146 steps=  552 RMS= 0.84832E-03 Markov E=    -404.4540034     t=   452095.3
Qu     112646 E=     -394.7895622667 steps=  756 RMS= 0.69459E-03 Markov E=    -404.4540034     t=   452098.3
Qu     112647 E=     -403.0362008091 steps=  448 RMS= 0.90466E-03 Markov E=    -404.4540034     t=   452099.8
Qu     112648 E=     -404.4539591701 steps=  657 RMS= 0.94228E-03 Markov E=    -404.4540034     t=   452102.5
Qu     112649 E=     -396.8641756232 steps=  773 RMS= 0.72651E-03 Markov E=    -404.4539592     t=   452105.7
Qu     112650 E=     -394.2412344032 steps=  577 RMS= 0.96684E-03 Markov E=    -404.4539592     t=   452107.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     112651 E=     -397.8500309151 steps=  451 RMS= 0.89074E-03 Markov E=    -404.4539592     t=   452109.4
Qu     112652 E=     -404.4539538311 steps=  767 RMS= 0.69216E-03 Markov E=    -404.4539592     t=   452112.6
Qu     112653 E=     -404.4545172013 steps=  523 RMS= 0.92580E-03 Markov E=    -404.4539538     t=   452114.5
Qu     112654 E=     -404.4539350227 steps=  312 RMS= 0.94746E-03 Markov E=    -404.4545172     t=   452115.3
Qu     112655 E=     -394.2258171447 steps=  648 RMS= 0.87723E-03 Markov E=    -404.4539350     t=   452117.9
Qu     112656 E=     -404.4539964757 steps=  477 RMS= 0.93116E-03 Markov E=    -404.4539350     t=   452119.5
Qu     112657 E=     -389.2893829384 steps=  614 RMS= 0.72894E-03 Markov E=    -404.4539965     t=   452121.9
Qu     112658 E=     -400.3561169856 steps=  445 RMS= 0.94904E-03 Markov E=    -404.4539965     t=   452123.3
Qu     112659 E=     -395.7101512228 steps=  495 RMS= 0.69134E-03 Markov E=    -404.4539965     t=   452125.0
Qu     112660 E=     -396.3841321048 steps=  590 RMS= 0.91180E-03 Markov E=    -404.4539965     t=   452127.2
Qu     112661 E=     -398.4263456637 steps=  727 RMS= 0.92096E-03 Markov E=    -404.4539965     t=   452130.1
Qu     112662 E=     -400.0340338567 steps=  656 RMS= 0.92596E-03 Markov E=    -404.4539965     t=   452132.8
Qu     112663 E=     2994.3630979512 steps=  760 RMS= 0.96242E-03 Markov E=    -404.4539965     t=   452135.9
Qu     112664 E=     -404.4540271448 steps=  649 RMS= 0.86319E-03 Markov E=    -404.4539965     t=   452138.5
Qu     112665 E=     2964.7087776834 steps=  693 RMS= 0.67975E-03 Markov E=    -404.4540271     t=   452141.2
Qu     112666 E=     -401.7769682915 steps=  451 RMS= 0.97306E-03 Markov E=    -404.4540271     t=   452142.7
Qu     112667 E=     -404.4539968542 steps=  400 RMS= 0.93441E-03 Markov E=    -404.4540271     t=   452143.9
Qu     112668 E=     -392.2681565560 steps=  541 RMS= 0.95175E-03 Markov E=    -404.4539969     t=   452145.8
Qu     112669 E=     2976.7369136578 steps=  923 RMS= 0.97938E-03 Markov E=    -404.4539969     t=   452149.7
Qu     112670 E=   146972.4277857615 steps= 4579 RMS= 0.84322E-03 Markov E=    -404.4539969     t=   452174.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112671  did not converge
Qu     112671 E=   551880.3838593394 steps= 5931 RMS= 0.14798E-01 Markov E=    -404.4539969     t=   452207.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112672  did not converge
Qu     112672 E=   388826.8671678440 steps= 8753 RMS= 0.31027E-02 Markov E=    -404.4539969     t=   452255.9
Qu     112673 E=     -390.9867688163 steps=  396 RMS= 0.92213E-03 Markov E=    -404.4539969     t=   452257.1
Qu     112674 E=     -381.7185150323 steps=  739 RMS= 0.95744E-03 Markov E=    -404.4539969     t=   452260.1
Qu     112675 E=     -393.0581507332 steps=  485 RMS= 0.98553E-03 Markov E=    -404.4539969     t=   452261.7
Qu     112676 E=     -403.0362125990 steps=  352 RMS= 0.88772E-03 Markov E=    -404.4539969     t=   452262.7
Qu     112677 E=     -404.4540211938 steps=  708 RMS= 0.99303E-03 Markov E=    -404.4539969     t=   452265.6
Qu     112678 E=     -388.0109387368 steps=  616 RMS= 0.82832E-03 Markov E=    -404.4540212     t=   452267.9
Qu     112679 E=     -393.5470267711 steps=  587 RMS= 0.99323E-03 Markov E=    -404.4540212     t=   452270.1
Qu     112680 E=     -396.1567846435 steps=  620 RMS= 0.94763E-03 Markov E=    -404.4540212     t=   452272.5
Qu     112681 E=     -404.4540238081 steps=  740 RMS= 0.98181E-03 Markov E=    -404.4540212     t=   452275.5
WARNING - Quench  112682  did not converge
Qu     112682 E=   611102.7685411561 steps=10000 RMS= 0.46485     Markov E=    -404.4540238     t=   452330.9
Qu     112683 E=     -392.3958853585 steps=  703 RMS= 0.81954E-03 Markov E=    -404.4540238     t=   452333.7
Qu     112684 E=     -403.0361857312 steps=  400 RMS= 0.95841E-03 Markov E=    -404.4540238     t=   452334.9
Qu     112685 E=     -392.5166170631 steps=  432 RMS= 0.80105E-03 Markov E=    -403.0361857     t=   452336.2
Qu     112686 E=     -390.7752058970 steps=  385 RMS= 0.99440E-03 Markov E=    -403.0361857     t=   452337.4
Qu     112687 E=     -389.1007301246 steps=  642 RMS= 0.92129E-03 Markov E=    -403.0361857     t=   452339.7
Qu     112688 E=     -398.7760406443 steps=  440 RMS= 0.64238E-03 Markov E=    -403.0361857     t=   452341.2
Qu     112689 E=     -401.6083527771 steps=  668 RMS= 0.68584E-03 Markov E=    -403.0361857     t=   452343.9
Qu     112690 E=     -401.2337856598 steps=  494 RMS= 0.95901E-03 Markov E=    -403.0361857     t=   452345.6
Qu     112691 E=     -392.8970297802 steps=  505 RMS= 0.94502E-03 Markov E=    -403.0361857     t=   452347.3
Qu     112692 E=     -385.6984725442 steps=  719 RMS= 0.92202E-03 Markov E=    -403.0361857     t=   452350.2
Qu     112693 E=     -393.2208930528 steps=  399 RMS= 0.97148E-03 Markov E=    -403.0361857     t=   452351.4
Qu     112694 E=     -389.6864118429 steps=  426 RMS= 0.92909E-03 Markov E=    -403.0361857     t=   452352.7
Qu     112695 E=     -403.4552976816 steps=  684 RMS= 0.89630E-03 Markov E=    -403.0361857     t=   452355.5
Qu     112696 E=     -393.6917591971 steps=  764 RMS= 0.96655E-03 Markov E=    -403.4552977     t=   452358.6
Qu     112697 E=     -390.7684318555 steps=  556 RMS= 0.95053E-03 Markov E=    -403.4552977     t=   452360.6
Qu     112698 E=     -395.5093713019 steps=  515 RMS= 0.91684E-03 Markov E=    -403.4552977     t=   452362.5
Qu     112699 E=     -371.0545900737 steps=  554 RMS= 0.95632E-03 Markov E=    -403.4552977     t=   452364.5
Qu     112700 E=     -403.4555138433 steps=  363 RMS= 0.93158E-03 Markov E=    -403.4552977     t=   452365.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112701 E=     -384.8283008806 steps=  602 RMS= 0.84755E-03 Markov E=    -403.4555138     t=   452368.0
Qu     112702 E=     -404.4540099211 steps=  623 RMS= 0.99511E-03 Markov E=    -403.4555138     t=   452370.4
Qu     112703 E=     -378.6008253817 steps=  536 RMS= 0.76745E-03 Markov E=    -404.4540099     t=   452372.2
Qu     112704 E=     -400.6964421249 steps=  547 RMS= 0.99902E-03 Markov E=    -404.4540099     t=   452374.2
Qu     112705 E=     -383.2512244793 steps=  484 RMS= 0.68805E-03 Markov E=    -404.4540099     t=   452375.8
Qu     112706 E=     -395.5093643540 steps=  516 RMS= 0.95981E-03 Markov E=    -404.4540099     t=   452377.5
Qu     112707 E=     -402.3968648317 steps=  334 RMS= 0.99289E-03 Markov E=    -404.4540099     t=   452378.5
Qu     112708 E=     -403.9135762901 steps=  394 RMS= 0.69463E-03 Markov E=    -402.3968648     t=   452379.7
Qu     112709 E=     -389.6733832168 steps=  717 RMS= 0.97843E-03 Markov E=    -403.9135763     t=   452382.6
Qu     112710 E=     -390.1583612107 steps= 1080 RMS= 0.86505E-03 Markov E=    -403.9135763     t=   452387.3
Qu     112711 E=     -386.7037441270 steps=  672 RMS= 0.79004E-03 Markov E=    -403.9135763     t=   452390.0
Qu     112712 E=     -393.4033447596 steps=  492 RMS= 0.97102E-03 Markov E=    -403.9135763     t=   452391.7
Qu     112713 E=     -374.8350142895 steps=  566 RMS= 0.98917E-03 Markov E=    -403.9135763     t=   452393.8
Qu     112714 E=     -402.3968934283 steps=  649 RMS= 0.94524E-03 Markov E=    -403.9135763     t=   452396.4
Qu     112715 E=     -388.8653707136 steps=  619 RMS= 0.74601E-03 Markov E=    -403.9135763     t=   452398.7
Qu     112716 E=     -403.9322355673 steps=  606 RMS= 0.98223E-03 Markov E=    -403.9135763     t=   452401.0
Qu     112717 E=     -402.3971365459 steps=  450 RMS= 0.99503E-03 Markov E=    -403.9322356     t=   452402.5
Qu     112718 E=     -374.4310848309 steps=  593 RMS= 0.97065E-03 Markov E=    -403.9322356     t=   452404.7
Qu     112719 E=     -386.4765569452 steps=  681 RMS= 0.90215E-03 Markov E=    -403.9322356     t=   452407.4
Qu     112720 E=     -386.1650067613 steps=  774 RMS= 0.62091E-03 Markov E=    -403.9322356     t=   452410.5
Qu     112721 E=     -394.8373592093 steps=  636 RMS= 0.89559E-03 Markov E=    -403.9322356     t=   452412.9
Qu     112722 E=     -392.3509072629 steps=  568 RMS= 0.92263E-03 Markov E=    -403.9322356     t=   452415.0
Qu     112723 E=     -373.8569022294 steps=  672 RMS= 0.68077E-03 Markov E=    -403.9322356     t=   452417.6
Qu     112724 E=     -385.0932120681 steps=  749 RMS= 0.82694E-03 Markov E=    -403.9322356     t=   452420.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112725  did not converge
Qu     112725 E=     -385.9206133487 steps=  991 RMS=  2.0470     Markov E=    -403.9322356     t=   452424.8
Qu     112726 E=     -383.7574341658 steps=  803 RMS= 0.84441E-03 Markov E=    -403.9322356     t=   452428.2
Qu     112727 E=     -403.9135760310 steps=  347 RMS= 0.93850E-03 Markov E=    -403.9322356     t=   452429.2
Qu     112728 E=     -402.3810041800 steps=  589 RMS= 0.98181E-03 Markov E=    -403.9135760     t=   452431.4
Qu     112729 E=     -395.4451440789 steps=  728 RMS= 0.89116E-03 Markov E=    -402.3810042     t=   452434.4
Qu     112730 E=     -382.2207015877 steps=  567 RMS= 0.94820E-03 Markov E=    -402.3810042     t=   452436.4
Qu     112731 E=     -399.2530063844 steps=  648 RMS= 0.99239E-03 Markov E=    -402.3810042     t=   452438.9
Qu     112732 E=     -391.5221525919 steps=  543 RMS= 0.82751E-03 Markov E=    -402.3810042     t=   452440.8
Qu     112733 E=     -388.5492326775 steps=  478 RMS= 0.95167E-03 Markov E=    -402.3810042     t=   452442.5
Qu     112734 E=     -393.0515648483 steps=  618 RMS= 0.98287E-03 Markov E=    -402.3810042     t=   452444.7
Qu     112735 E=     -402.4223439126 steps=  444 RMS= 0.97129E-03 Markov E=    -402.3810042     t=   452446.2
Qu     112736 E=     -402.0048313925 steps=  571 RMS= 0.87818E-03 Markov E=    -402.4223439     t=   452448.2
Qu     112737 E=     -400.9588334275 steps=  359 RMS= 0.98761E-03 Markov E=    -402.4223439     t=   452449.2
Qu     112738 E=     -388.4620414672 steps=  640 RMS= 0.86567E-03 Markov E=    -400.9588334     t=   452451.6
Qu     112739 E=     -399.5753164148 steps=  714 RMS= 0.92601E-03 Markov E=    -400.9588334     t=   452454.5
Qu     112740 E=     -399.5701542465 steps=  534 RMS= 0.85759E-03 Markov E=    -400.9588334     t=   452456.4
Qu     112741 E=     -377.8400192300 steps=  639 RMS= 0.98947E-03 Markov E=    -400.9588334     t=   452458.9
Qu     112742 E=     -383.3116347564 steps=  487 RMS= 0.85765E-03 Markov E=    -400.9588334     t=   452460.5
Qu     112743 E=     -385.2289126590 steps=  681 RMS= 0.87346E-03 Markov E=    -400.9588334     t=   452463.2
Qu     112744 E=     -380.9129894280 steps=  690 RMS= 0.98831E-03 Markov E=    -400.9588334     t=   452465.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112745  did not converge
Qu     112745 E=   428289.4405006682 steps= 6008 RMS= 0.62480E-02 Markov E=    -400.9588334     t=   452498.9
WARNING - Quench  112746  did not converge
Qu     112746 E=   574038.0552844582 steps=10000 RMS= 0.12220E-01 Markov E=    -400.9588334     t=   452553.7
Qu     112747 E=     -400.3866212294 steps=  412 RMS= 0.65723E-03 Markov E=    -400.9588334     t=   452555.0
Qu     112748 E=     -385.6443158431 steps=  672 RMS= 0.85613E-03 Markov E=    -400.9588334     t=   452557.6
Qu     112749 E=     -401.5673464586 steps=  535 RMS= 0.99788E-03 Markov E=    -400.9588334     t=   452559.5
Qu     112750 E=     -400.3866223750 steps=  414 RMS= 0.99183E-03 Markov E=    -401.5673465     t=   452560.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     112751 E=     -400.3866223041 steps=  386 RMS= 0.98166E-03 Markov E=    -401.5673465     t=   452562.0
Qu     112752 E=     -400.3866248024 steps=  317 RMS= 0.79455E-03 Markov E=    -400.3866223     t=   452562.9
Qu     112753 E=     -400.3866006004 steps=  314 RMS= 0.97668E-03 Markov E=    -400.3866248     t=   452563.7
Qu     112754 E=     -377.4002347578 steps=  921 RMS= 0.99293E-03 Markov E=    -400.3866006     t=   452567.8
Qu     112755 E=     -388.6094940132 steps=  743 RMS= 0.92135E-03 Markov E=    -400.3866006     t=   452570.9
Qu     112756 E=     -393.7215165161 steps=  500 RMS= 0.89109E-03 Markov E=    -400.3866006     t=   452572.6
Qu     112757 E=     -400.3865642987 steps=  328 RMS= 0.99486E-03 Markov E=    -400.3866006     t=   452573.5
Qu     112758 E=     -401.0419251747 steps=  481 RMS= 0.95279E-03 Markov E=    -400.3865643     t=   452575.1
Qu     112759 E=     -393.6342145703 steps=  522 RMS= 0.86522E-03 Markov E=    -401.0419252     t=   452577.0
Qu     112760 E=     -387.4749360113 steps=  481 RMS= 0.99371E-03 Markov E=    -401.0419252     t=   452578.6
Qu     112761 E=     -388.7916460043 steps=  509 RMS= 0.91904E-03 Markov E=    -401.0419252     t=   452580.4
Qu     112762 E=     -401.0384296287 steps=  393 RMS= 0.83515E-03 Markov E=    -401.0419252     t=   452581.6
Qu     112763 E=     -392.8629040623 steps=  656 RMS= 0.89873E-03 Markov E=    -401.0384296     t=   452584.2
Qu     112764 E=     -388.9620810311 steps=  745 RMS= 0.88079E-03 Markov E=    -401.0384296     t=   452587.3
Qu     112765 E=     -399.8216122112 steps=  348 RMS= 0.92926E-03 Markov E=    -401.0384296     t=   452588.3
Qu     112766 E=     2985.3800261970 steps=  577 RMS= 0.92812E-03 Markov E=    -399.8216122     t=   452590.5
Qu     112767 E=     -389.7748140957 steps=  694 RMS= 0.81140E-03 Markov E=    -399.8216122     t=   452593.4
Qu     112768 E=     -388.0376586586 steps=  953 RMS= 0.96971E-03 Markov E=    -399.8216122     t=   452597.5
Qu     112769 E=     -397.9668717323 steps=  398 RMS= 0.87450E-03 Markov E=    -399.8216122     t=   452598.7
Qu     112770 E=     -392.0023700911 steps=  937 RMS= 0.92202E-03 Markov E=    -397.9668717     t=   452602.9
Qu     112771 E=     -396.3793252695 steps=  694 RMS= 0.60329E-03 Markov E=    -392.0023701     t=   452605.7
Qu     112772 E=     -375.1231782075 steps= 1114 RMS= 0.75517E-03 Markov E=    -396.3793253     t=   452610.8
Qu     112773 E=     -396.4667600156 steps=  353 RMS= 0.91733E-03 Markov E=    -396.3793253     t=   452611.8
Qu     112774 E=     -378.7274873501 steps=  930 RMS= 0.92242E-03 Markov E=    -396.4667600     t=   452616.0
Qu     112775 E=     -392.8188174348 steps=  466 RMS= 0.82706E-03 Markov E=    -396.4667600     t=   452617.6
Qu     112776 E=     -394.2316780259 steps=  443 RMS= 0.94187E-03 Markov E=    -396.4667600     t=   452619.0
Qu     112777 E=     -395.8328440242 steps= 1067 RMS= 0.89699E-03 Markov E=    -396.4667600     t=   452623.9
Qu     112778 E=     -388.6025203585 steps=  807 RMS= 0.83158E-03 Markov E=    -395.8328440     t=   452627.3
Qu     112779 E=     -395.2152255005 steps=  394 RMS= 0.97135E-03 Markov E=    -395.8328440     t=   452628.5
Qu     112780 E=     -384.0632441373 steps=  869 RMS= 0.81333E-03 Markov E=    -395.8328440     t=   452632.2
Qu     112781 E=     -397.1808303886 steps=  971 RMS= 0.84883E-03 Markov E=    -395.8328440     t=   452636.5
Qu     112782 E=     -395.6665715456 steps=  685 RMS= 0.93677E-03 Markov E=    -397.1808304     t=   452639.3
Qu     112783 E=     -396.6046021663 steps=  713 RMS= 0.76835E-03 Markov E=    -395.6665715     t=   452642.2
Qu     112784 E=     -397.5497837593 steps=  617 RMS= 0.80547E-03 Markov E=    -396.6046022     t=   452644.7
Qu     112785 E=     -395.2047053228 steps=  641 RMS= 0.93373E-03 Markov E=    -397.5497838     t=   452647.2
Qu     112786 E=     -397.5497738599 steps=  567 RMS= 0.90850E-03 Markov E=    -397.5497838     t=   452649.3
Qu     112787 E=     -388.6040512472 steps=  666 RMS= 0.71002E-03 Markov E=    -397.5497739     t=   452651.9
Qu     112788 E=     -394.8322591530 steps=  634 RMS= 0.80628E-03 Markov E=    -397.5497739     t=   452654.4
Qu     112789 E=     -397.5497351676 steps=  430 RMS= 0.95553E-03 Markov E=    -397.5497739     t=   452655.8
WARNING - Quench  112790  did not converge
Qu     112790 E=   389365.6924214427 steps=10000 RMS= 0.61144E-01 Markov E=    -397.5497352     t=   452712.6
Qu     112791 E=     -392.6265997910 steps=  496 RMS= 0.82230E-03 Markov E=    -397.5497352     t=   452714.3
Qu     112792 E=     -395.7647202312 steps=  441 RMS= 0.98162E-03 Markov E=    -397.5497352     t=   452715.8
WARNING - Quench  112793  did not converge
Qu     112793 E=   965758.8271358007 steps=10000 RMS= 0.61664     Markov E=    -395.7647202     t=   452772.3
Qu     112794 E=     -389.2757746807 steps=  507 RMS= 0.78815E-03 Markov E=    -395.7647202     t=   452774.0
Qu     112795 E=     -397.7963893874 steps=  811 RMS= 0.94105E-03 Markov E=    -395.7647202     t=   452777.5
Qu     112796 E=     -397.7963982375 steps=  303 RMS= 0.96500E-03 Markov E=    -397.7963894     t=   452778.3
Qu     112797 E=     -396.8853807047 steps=  450 RMS= 0.84588E-03 Markov E=    -397.7963982     t=   452779.8
Qu     112798 E=     -398.2297947336 steps=  667 RMS= 0.99092E-03 Markov E=    -397.7963982     t=   452782.5
Qu     112799 E=     -397.2311835970 steps=  572 RMS= 0.77813E-03 Markov E=    -398.2297947     t=   452784.5
Qu     112800 E=     -389.2578118111 steps=  670 RMS= 0.94842E-03 Markov E=    -397.2311836     t=   452787.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112801 E=     -395.2122063205 steps=  465 RMS= 0.98380E-03 Markov E=    -397.2311836     t=   452788.7
Qu     112802 E=     -397.6759765791 steps=  351 RMS= 0.97802E-03 Markov E=    -397.2311836     t=   452789.7
Qu     112803 E=     -364.3135311188 steps=  829 RMS= 0.80932E-03 Markov E=    -397.6759766     t=   452793.3
Qu     112804 E=     -388.9426268466 steps=  486 RMS= 0.87315E-03 Markov E=    -397.6759766     t=   452794.9
Qu     112805 E=     -398.0148808078 steps=  444 RMS= 0.73319E-03 Markov E=    -397.6759766     t=   452796.1
WARNING - Quench  112806  did not converge
Qu     112806 E=  1162031.7884104250 steps=10000 RMS= 0.55571E-01 Markov E=    -398.0148808     t=   452840.8
Qu     112807 E=     -391.3523153487 steps=  482 RMS= 0.90452E-03 Markov E=    -398.0148808     t=   452842.2
Qu     112808 E=     -398.0148760091 steps=  597 RMS= 0.98430E-03 Markov E=    -398.0148808     t=   452844.1
Qu     112809 E=     -390.0766797706 steps=  875 RMS= 0.88371E-03 Markov E=    -398.0148760     t=   452847.2
Qu     112810 E=     -390.6151773531 steps=  550 RMS= 0.91048E-03 Markov E=    -398.0148760     t=   452848.9
Qu     112811 E=     -398.0148760235 steps=  479 RMS= 0.96217E-03 Markov E=    -398.0148760     t=   452850.3
Qu     112812 E=     -400.6115021074 steps=  620 RMS= 0.88846E-03 Markov E=    -398.0148760     t=   452852.2
Qu     112813 E=     -400.2207808706 steps=  343 RMS= 0.93843E-03 Markov E=    -400.6115021     t=   452853.1
Qu     112814 E=     -400.2207997560 steps=  489 RMS= 0.95943E-03 Markov E=    -400.2207809     t=   452854.5
Qu     112815 E=     -394.4124833626 steps=  479 RMS= 0.96414E-03 Markov E=    -400.2207998     t=   452855.9
Qu     112816 E=     -400.6115025470 steps=  413 RMS= 0.96813E-03 Markov E=    -400.2207998     t=   452857.0
Qu     112817 E=     -398.7727911471 steps=  621 RMS= 0.78950E-03 Markov E=    -400.6115025     t=   452859.0
Qu     112818 E=     -398.8163915267 steps=  482 RMS= 0.98501E-03 Markov E=    -400.6115025     t=   452860.4
Qu     112819 E=     -400.2208051664 steps=  477 RMS= 0.70643E-03 Markov E=    -400.6115025     t=   452861.8
Qu     112820 E=     -400.6115134144 steps=  367 RMS= 0.96193E-03 Markov E=    -400.6115025     t=   452862.8
WARNING - Quench  112821  did not converge
Qu     112821 E=  1014864.6092925020 steps=10000 RMS= 0.20058     Markov E=    -400.6115134     t=   452908.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112822  did not converge
Qu     112822 E=     -393.9513192738 steps=  992 RMS= 0.22240E-02 Markov E=    -400.6115134     t=   452911.7
Qu     112823 E=     -399.1899197121 steps=  469 RMS= 0.98551E-03 Markov E=    -400.6115134     t=   452913.0
Qu     112824 E=     -379.0844742750 steps=  781 RMS= 0.95744E-03 Markov E=    -400.6115134     t=   452915.6
Qu     112825 E=     -400.6299974421 steps=  733 RMS= 0.98886E-03 Markov E=    -400.6115134     t=   452918.1
Qu     112826 E=     -395.2404867211 steps=  863 RMS= 0.86076E-03 Markov E=    -400.6299974     t=   452921.2
Qu     112827 E=     -400.6145690345 steps=  645 RMS= 0.95893E-03 Markov E=    -400.6299974     t=   452923.3
Qu     112828 E=     -382.0485207167 steps=  920 RMS= 0.95637E-03 Markov E=    -400.6145690     t=   452926.5
Qu     112829 E=     -376.2454637809 steps=  780 RMS= 0.59363E-03 Markov E=    -400.6145690     t=   452928.9
Qu     112830 E=     -396.8617912924 steps=  648 RMS= 0.75342E-03 Markov E=    -400.6145690     t=   452931.0
Qu     112831 E=     3322.8509934781 steps=  708 RMS= 0.97690E-03 Markov E=    -400.6145690     t=   452933.4
Qu     112832 E=     -372.4778433630 steps=  747 RMS= 0.82063E-03 Markov E=    -400.6145690     t=   452935.9
Qu     112833 E=     -400.6115085814 steps=  418 RMS= 0.97027E-03 Markov E=    -400.6145690     t=   452937.1
Qu     112834 E=     -392.4399431363 steps=  461 RMS= 0.85963E-03 Markov E=    -400.6115086     t=   452938.3
Qu     112835 E=     -396.8598116617 steps=  442 RMS= 0.94215E-03 Markov E=    -400.6115086     t=   452939.5
Qu     112836 E=     -400.6114956903 steps=  448 RMS= 0.56913E-03 Markov E=    -400.6115086     t=   452940.8
Qu     112837 E=     -394.9007246834 steps=  777 RMS= 0.70555E-03 Markov E=    -400.6114957     t=   452943.4
Qu     112838 E=     2117.9726956876 steps=  825 RMS= 0.83913E-03 Markov E=    -400.6114957     t=   452946.3
Qu     112839 E=     -396.7463282851 steps=  456 RMS= 0.97035E-03 Markov E=    -400.6114957     t=   452947.6
Qu     112840 E=     -394.8979107004 steps=  455 RMS= 0.77649E-03 Markov E=    -400.6114957     t=   452948.9
Qu     112841 E=     -390.7406677314 steps=  377 RMS= 0.91349E-03 Markov E=    -400.6114957     t=   452949.8
Qu     112842 E=     -394.8757987086 steps=  581 RMS= 0.94363E-03 Markov E=    -400.6114957     t=   452951.7
Qu     112843 E=     -399.7429523362 steps=  408 RMS= 0.86122E-03 Markov E=    -400.6114957     t=   452952.8
Qu     112844 E=     -402.5711046782 steps=  599 RMS= 0.98033E-03 Markov E=    -399.7429523     t=   452954.7
Qu     112845 E=     -375.6345014813 steps=  780 RMS= 0.76230E-03 Markov E=    -402.5711047     t=   452957.4
Qu     112846 E=     -400.1785713611 steps=  511 RMS= 0.99769E-03 Markov E=    -402.5711047     t=   452959.0
Qu     112847 E=     -402.5710856957 steps=  345 RMS= 0.83619E-03 Markov E=    -402.5711047     t=   452959.8
Qu     112848 E=     -397.4442795055 steps=  489 RMS= 0.94896E-03 Markov E=    -402.5710857     t=   452961.3
Qu     112849 E=     -392.5219973944 steps=  963 RMS= 0.90602E-03 Markov E=    -402.5710857     t=   452964.7
Qu     112850 E=     -395.1092380985 steps=  633 RMS= 0.93362E-03 Markov E=    -402.5710857     t=   452966.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     112851 E=     -392.1938554549 steps=  734 RMS= 0.89415E-03 Markov E=    -402.5710857     t=   452969.3
Qu     112852 E=     -377.0418522790 steps= 1054 RMS= 0.97599E-03 Markov E=    -402.5710857     t=   452973.1
Qu     112853 E=     -394.0992896989 steps=  831 RMS= 0.79455E-03 Markov E=    -402.5710857     t=   452976.7
Qu     112854 E=     -402.5711059185 steps=  375 RMS= 0.82367E-03 Markov E=    -402.5710857     t=   452977.8
Qu     112855 E=     -383.7413845068 steps=  745 RMS= 0.85821E-03 Markov E=    -402.5711059     t=   452980.8
Qu     112856 E=     -396.3880368886 steps=  834 RMS= 0.90736E-03 Markov E=    -402.5711059     t=   452984.3
Qu     112857 E=     -372.1220771663 steps=  876 RMS= 0.68648E-03 Markov E=    -402.5711059     t=   452988.1
Qu     112858 E=     -384.1949583863 steps=  601 RMS= 0.99659E-03 Markov E=    -402.5711059     t=   452990.4
Qu     112859 E=     -398.1211713791 steps=  399 RMS= 0.62726E-03 Markov E=    -402.5711059     t=   452991.6
Qu     112860 E=     -392.2611838975 steps=  500 RMS= 0.83225E-03 Markov E=    -402.5711059     t=   452993.3
Qu     112861 E=     -394.5738041897 steps=  416 RMS= 0.97573E-03 Markov E=    -402.5711059     t=   452994.5
Qu     112862 E=     -383.5349195498 steps=  919 RMS= 0.98218E-03 Markov E=    -402.5711059     t=   452998.3
Qu     112863 E=     -373.6327266694 steps=  693 RMS= 0.86888E-03 Markov E=    -402.5711059     t=   453001.0
Qu     112864 E=     -385.3070199400 steps=  585 RMS= 0.83540E-03 Markov E=    -402.5711059     t=   453003.2
Qu     112865 E=     -398.5360958865 steps=  350 RMS= 0.91398E-03 Markov E=    -402.5711059     t=   453004.1
Qu     112866 E=     -402.5710890499 steps=  311 RMS= 0.99609E-03 Markov E=    -402.5711059     t=   453005.0
Qu     112867 E=     -393.0840040415 steps=  538 RMS= 0.76222E-03 Markov E=    -402.5710890     t=   453006.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112868  did not converge
Qu     112868 E=  1014858.5218795240 steps= 9132 RMS= 0.10577E-01 Markov E=    -402.5710890     t=   453058.5
Qu     112869 E=     -402.5710926600 steps=  303 RMS= 0.99629E-03 Markov E=    -402.5710890     t=   453059.3
Qu     112870 E=     -385.1760779990 steps=  720 RMS= 0.91516E-03 Markov E=    -402.5710927     t=   453062.2
Qu     112871 E=     -402.5711056452 steps=  436 RMS= 0.89657E-03 Markov E=    -402.5710927     t=   453063.7
Qu     112872 E=     -390.5576779008 steps=  869 RMS= 0.99082E-03 Markov E=    -402.5711056     t=   453067.5
Qu     112873 E=     -379.9573243104 steps=  709 RMS= 0.92449E-03 Markov E=    -402.5711056     t=   453070.3
Qu     112874 E=     -397.6249624293 steps=  760 RMS= 0.84325E-03 Markov E=    -402.5711056     t=   453073.5
Qu     112875 E=     -379.5087470653 steps=  880 RMS= 0.95055E-03 Markov E=    -402.5711056     t=   453077.0
Qu     112876 E=     -392.9286934178 steps=  416 RMS= 0.70100E-03 Markov E=    -402.5711056     t=   453078.3
Qu     112877 E=     -380.2908824500 steps=  874 RMS= 0.90793E-03 Markov E=    -402.5711056     t=   453081.7
Qu     112878 E=     -390.9619795230 steps=  756 RMS= 0.74866E-03 Markov E=    -402.5711056     t=   453084.8
Qu     112879 E=     -393.1448223902 steps=  910 RMS= 0.81710E-03 Markov E=    -402.5711056     t=   453088.6
Qu     112880 E=     -402.5711065191 steps=  347 RMS= 0.90649E-03 Markov E=    -402.5711056     t=   453089.6
Qu     112881 E=     -397.4442938726 steps=  504 RMS= 0.70125E-03 Markov E=    -402.5711065     t=   453091.3
Qu     112882 E=     -397.4441616135 steps=  717 RMS= 0.62886E-03 Markov E=    -402.5711065     t=   453094.2
Qu     112883 E=     -398.4734739134 steps=  820 RMS= 0.90229E-03 Markov E=    -402.5711065     t=   453097.6
Qu     112884 E=     -376.1675992350 steps=  930 RMS= 0.87545E-03 Markov E=    -402.5711065     t=   453101.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112885  did not converge
Qu     112885 E=     -376.8783309460 steps=  987 RMS= 0.52896E-01 Markov E=    -402.5711065     t=   453105.7
Qu     112886 E=     -391.9370272491 steps=  423 RMS= 0.96588E-03 Markov E=    -402.5711065     t=   453107.0
Qu     112887 E=     -388.4136494600 steps=  461 RMS= 0.87447E-03 Markov E=    -402.5711065     t=   453108.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112888  did not converge
Qu     112888 E=   606024.6810355444 steps= 4684 RMS= 0.10420E-01 Markov E=    -402.5711065     t=   453133.6
Qu     112889 E=     -402.5710877463 steps=  412 RMS= 0.98312E-03 Markov E=    -402.5711065     t=   453134.9
Qu     112890 E=     -403.4709305408 steps=  388 RMS= 0.78963E-03 Markov E=    -402.5710877     t=   453136.0
Qu     112891 E=     -403.4709231236 steps=  288 RMS= 0.89521E-03 Markov E=    -403.4709305     t=   453136.7
Qu     112892 E=     -391.0619777064 steps=  583 RMS= 0.83257E-03 Markov E=    -403.4709231     t=   453138.9
Qu     112893 E=     -378.8949165065 steps=  509 RMS= 0.94317E-03 Markov E=    -403.4709231     t=   453140.5
Qu     112894 E=     -381.6325755218 steps=  688 RMS= 0.96444E-03 Markov E=    -403.4709231     t=   453143.2
Qu     112895 E=     -372.6147325109 steps=  836 RMS= 0.73107E-03 Markov E=    -403.4709231     t=   453146.8
Qu     112896 E=     -402.4720269495 steps=  360 RMS= 0.74680E-03 Markov E=    -403.4709231     t=   453147.8
Qu     112897 E=     -376.4570726800 steps=  667 RMS= 0.95950E-03 Markov E=    -402.4720269     t=   453150.3
Qu     112898 E=     -384.2882311327 steps=  888 RMS= 0.64288E-03 Markov E=    -402.4720269     t=   453154.1
Qu     112899 E=     -393.9013040121 steps=  537 RMS= 0.94518E-03 Markov E=    -402.4720269     t=   453156.0
Qu     112900 E=     -392.0609810685 steps=  502 RMS= 0.97160E-03 Markov E=    -402.4720269     t=   453157.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     112901 E=     -375.2724928189 steps=  653 RMS= 0.89410E-03 Markov E=    -402.4720269     t=   453160.2
Qu     112902 E=     -374.2575871715 steps=  942 RMS= 0.99413E-03 Markov E=    -402.4720269     t=   453164.3
Qu     112903 E=     -375.9375488801 steps= 1231 RMS= 0.68953E-03 Markov E=    -402.4720269     t=   453169.9
Qu     112904 E=     -393.8945566730 steps=  546 RMS= 0.88782E-03 Markov E=    -402.4720269     t=   453171.8
Qu     112905 E=     -395.3644726950 steps=  418 RMS= 0.88095E-03 Markov E=    -402.4720269     t=   453173.1
Qu     112906 E=     -402.4720125937 steps=  329 RMS= 0.97745E-03 Markov E=    -402.4720269     t=   453174.0
Qu     112907 E=     -388.2336997668 steps=  600 RMS= 0.81006E-03 Markov E=    -402.4720126     t=   453176.2
Qu     112908 E=   161532.2198690092 steps= 6826 RMS= 0.99194E-03 Markov E=    -402.4720126     t=   453213.1
Qu     112909 E=     -382.6393982459 steps=  672 RMS= 0.96255E-03 Markov E=    -402.4720126     t=   453215.8
Qu     112910 E=     -388.4788836319 steps=  543 RMS= 0.80208E-03 Markov E=    -402.4720126     t=   453217.7
Qu     112911 E=     2112.5125856587 steps=  631 RMS= 0.82915E-03 Markov E=    -402.4720126     t=   453220.1
Qu     112912 E=     -395.3644493136 steps=  387 RMS= 0.77203E-03 Markov E=    -402.4720126     t=   453221.2
Qu     112913 E=     -378.0539323872 steps= 1239 RMS= 0.96003E-03 Markov E=    -402.4720126     t=   453226.8
Qu     112914 E=     -383.3447454139 steps=  942 RMS= 0.95250E-03 Markov E=    -402.4720126     t=   453230.7
Qu     112915 E=     -388.1794811294 steps=  583 RMS= 0.82610E-03 Markov E=    -402.4720126     t=   453232.9
Qu     112916 E=     -389.3691841283 steps=  454 RMS= 0.80713E-03 Markov E=    -402.4720126     t=   453234.3
Qu     112917 E=     -386.5428948798 steps= 1045 RMS= 0.95867E-03 Markov E=    -402.4720126     t=   453239.0
Qu     112918 E=     -360.4302386337 steps=  745 RMS= 0.84424E-03 Markov E=    -402.4720126     t=   453242.1
Qu     112919 E=     -394.9255315039 steps=  357 RMS= 0.92033E-03 Markov E=    -402.4720126     t=   453243.1
Qu     112920 E=     -403.4709313775 steps=  374 RMS= 0.87111E-03 Markov E=    -402.4720126     t=   453244.3
Qu     112921 E=     -379.9510133377 steps=  703 RMS= 0.86602E-03 Markov E=    -403.4709314     t=   453247.1
Qu     112922 E=     -403.4709251740 steps=  345 RMS= 0.84196E-03 Markov E=    -403.4709314     t=   453248.1
Qu     112923 E=     -397.8006502679 steps=  720 RMS= 0.97981E-03 Markov E=    -403.4709252     t=   453251.0
Qu     112924 E=     -394.9505139980 steps=  807 RMS= 0.70178E-03 Markov E=    -403.4709252     t=   453254.4
Qu     112925 E=     -383.1222625582 steps=  565 RMS= 0.65180E-03 Markov E=    -403.4709252     t=   453256.5
Qu     112926 E=     -399.6883104576 steps=  438 RMS= 0.77467E-03 Markov E=    -403.4709252     t=   453258.0
Qu     112927 E=     -382.1317348369 steps=  676 RMS= 0.82815E-03 Markov E=    -403.4709252     t=   453260.5
Qu     112928 E=     -383.4245458184 steps=  620 RMS= 0.86179E-03 Markov E=    -403.4709252     t=   453262.9
Qu     112929 E=     -384.1800757130 steps=  906 RMS= 0.96934E-03 Markov E=    -403.4709252     t=   453266.9
Qu     112930 E=     -391.0794163872 steps=  658 RMS= 0.96950E-03 Markov E=    -403.4709252     t=   453269.5
Qu     112931 E=     -403.4709238492 steps=  461 RMS= 0.98366E-03 Markov E=    -403.4709252     t=   453271.1
Qu     112932 E=     -395.3644562586 steps=  712 RMS= 0.93766E-03 Markov E=    -403.4709238     t=   453274.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112933  did not converge
Qu     112933 E=     -377.1351690162 steps=  987 RMS= 0.17261E-01 Markov E=    -403.4709238     t=   453278.3
Qu     112934 E=     -377.7929615210 steps=  497 RMS= 0.91794E-03 Markov E=    -403.4709238     t=   453279.9
Qu     112935 E=     -397.9683433524 steps=  482 RMS= 0.95460E-03 Markov E=    -403.4709238     t=   453281.5
Qu     112936 E=     2116.0968987466 steps=  554 RMS= 0.81102E-03 Markov E=    -403.4709238     t=   453283.5
Qu     112937 E=     -398.8196162049 steps=  546 RMS= 0.82199E-03 Markov E=    -403.4709238     t=   453285.4
Qu     112938 E=     -403.4709309550 steps=  342 RMS= 0.59093E-03 Markov E=    -403.4709238     t=   453286.4
Qu     112939 E=     -389.9000616824 steps=  584 RMS= 0.80275E-03 Markov E=    -403.4709310     t=   453288.6
Qu     112940 E=     -394.8959181362 steps=  459 RMS= 0.99852E-03 Markov E=    -403.4709310     t=   453290.1
Qu     112941 E=     -394.3254629314 steps=  499 RMS= 0.76000E-03 Markov E=    -403.4709310     t=   453291.8
Qu     112942 E=     -371.2483106597 steps=  941 RMS= 0.82656E-03 Markov E=    -403.4709310     t=   453295.8
Qu     112943 E=     -403.4709152457 steps=  311 RMS= 0.93234E-03 Markov E=    -403.4709310     t=   453296.6
Qu     112944 E=     -399.7579864212 steps=  373 RMS= 0.81080E-03 Markov E=    -403.4709152     t=   453297.7
Qu     112945 E=     -389.4183259895 steps=  645 RMS= 0.89674E-03 Markov E=    -403.4709152     t=   453300.2
Qu     112946 E=     -393.1240313346 steps=  437 RMS= 0.84564E-03 Markov E=    -403.4709152     t=   453301.6
Qu     112947 E=     -377.1719085520 steps=  640 RMS= 0.63998E-03 Markov E=    -403.4709152     t=   453304.0
Qu     112948 E=     -377.8330413405 steps=  608 RMS= 0.78919E-03 Markov E=    -403.4709152     t=   453306.3
Qu     112949 E=     -376.8706645629 steps=  406 RMS= 0.91978E-03 Markov E=    -403.4709152     t=   453307.5
Qu     112950 E=     -403.4709200407 steps=  422 RMS= 0.90321E-03 Markov E=    -403.4709152     t=   453308.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     112951 E=     -377.9282934846 steps=  753 RMS= 0.73183E-03 Markov E=    -403.4709200     t=   453311.8
Qu     112952 E=     -401.3902584643 steps=  828 RMS= 0.92335E-03 Markov E=    -403.4709200     t=   453315.2
Qu     112953 E=     -403.4709146813 steps=  343 RMS= 0.97940E-03 Markov E=    -403.4709200     t=   453316.2
Qu     112954 E=     -394.5737808081 steps=  450 RMS= 0.98999E-03 Markov E=    -403.4709147     t=   453317.7
Qu     112955 E=     -376.5627604257 steps=  858 RMS= 0.62240E-03 Markov E=    -403.4709147     t=   453321.2
Qu     112956 E=     -403.4708980617 steps=  354 RMS= 0.88322E-03 Markov E=    -403.4709147     t=   453322.2
Qu     112957 E=     -403.4709331181 steps=  317 RMS= 0.99109E-03 Markov E=    -403.4708981     t=   453323.0
Qu     112958 E=     -394.6235761285 steps=  463 RMS= 0.87721E-03 Markov E=    -403.4709331     t=   453324.6
Qu     112959 E=     -394.5738136434 steps=  596 RMS= 0.75769E-03 Markov E=    -403.4709331     t=   453326.8
Qu     112960 E=     -393.1523181610 steps=  647 RMS= 0.98782E-03 Markov E=    -403.4709331     t=   453329.3
Qu     112961 E=     -395.3644693697 steps=  415 RMS= 0.80766E-03 Markov E=    -403.4709331     t=   453330.5
Qu     112962 E=     -386.1214864708 steps=  728 RMS= 0.85897E-03 Markov E=    -403.4709331     t=   453333.5
Qu     112963 E=     -403.4709296082 steps=  342 RMS= 0.98322E-03 Markov E=    -403.4709331     t=   453334.4
Qu     112964 E=     -387.4464938746 steps=  565 RMS= 0.87213E-03 Markov E=    -403.4709296     t=   453336.5
Qu     112965 E=     -395.6559660474 steps=  650 RMS= 0.76649E-03 Markov E=    -403.4709296     t=   453339.1
Qu     112966 E=     -396.5755748841 steps=  666 RMS= 0.94236E-03 Markov E=    -403.4709296     t=   453341.8
Qu     112967 E=     -376.6644841142 steps=  740 RMS= 0.84945E-03 Markov E=    -403.4709296     t=   453344.8
Qu     112968 E=     2978.8333571306 steps=  968 RMS= 0.99049E-03 Markov E=    -403.4709296     t=   453349.0
Qu     112969 E=     -403.4709165773 steps=  377 RMS= 0.92962E-03 Markov E=    -403.4709296     t=   453350.2
Qu     112970 E=     3286.8489638032 steps=  956 RMS= 0.64420E-03 Markov E=    -403.4709166     t=   453354.3
Qu     112971 E=     -403.4709256471 steps=  322 RMS= 0.93286E-03 Markov E=    -403.4709166     t=   453355.2
Qu     112972 E=     -393.8946296411 steps=  560 RMS= 0.73089E-03 Markov E=    -403.4709256     t=   453357.2
Qu     112973 E=     -403.4709301225 steps=  394 RMS= 0.93058E-03 Markov E=    -403.4709256     t=   453358.4
Qu     112974 E=     -394.5738169285 steps=  415 RMS= 0.68635E-03 Markov E=    -403.4709301     t=   453359.7
Qu     112975 E=     -399.6882980437 steps=  397 RMS= 0.93073E-03 Markov E=    -403.4709301     t=   453360.9
Qu     112976 E=     -389.5919243180 steps=  631 RMS= 0.77617E-03 Markov E=    -403.4709301     t=   453363.3
Qu     112977 E=   147373.7973818480 steps= 4442 RMS= 0.95194E-03 Markov E=    -403.4709301     t=   453386.5
WARNING - Quench  112978  did not converge
Qu     112978 E=  1865484.2542619740 steps=10000 RMS=  10.504     Markov E=    -403.4709301     t=   453440.2
Qu     112979 E=     -392.7401844308 steps=  419 RMS= 0.92854E-03 Markov E=    -403.4709301     t=   453441.5
Qu     112980 E=     -394.1142107350 steps=  569 RMS= 0.94351E-03 Markov E=    -403.4709301     t=   453443.6
Qu     112981 E=     2110.9317523317 steps=  843 RMS= 0.68644E-03 Markov E=    -403.4709301     t=   453447.1
Qu     112982 E=     -395.6559771676 steps=  639 RMS= 0.93155E-03 Markov E=    -403.4709301     t=   453449.6
Qu     112983 E=     -395.3644720185 steps=  411 RMS= 0.90569E-03 Markov E=    -403.4709301     t=   453450.8
Qu     112984 E=     -394.8082237180 steps=  595 RMS= 0.85055E-03 Markov E=    -403.4709301     t=   453453.1
Qu     112985 E=     -380.4660707211 steps= 1188 RMS= 0.50362E-03 Markov E=    -403.4709301     t=   453458.4
Qu     112986 E=     -386.9487219648 steps=  801 RMS= 0.75061E-03 Markov E=    -403.4709301     t=   453461.7
Qu     112987 E=     -391.0227545955 steps=  541 RMS= 0.97035E-03 Markov E=    -403.4709301     t=   453463.6
Qu     112988 E=     -396.8755567988 steps=  407 RMS= 0.97169E-03 Markov E=    -403.4709301     t=   453464.9
Qu     112989 E=     -388.3441099115 steps=  504 RMS= 0.94375E-03 Markov E=    -403.4709301     t=   453466.6
Qu     112990 E=     -403.4708971211 steps=  433 RMS= 0.96072E-03 Markov E=    -403.4709301     t=   453468.0
Qu     112991 E=     -384.1954107856 steps=  687 RMS= 0.91237E-03 Markov E=    -403.4708971     t=   453470.7
Qu     112992 E=     -397.5179644048 steps=  776 RMS= 0.77106E-03 Markov E=    -403.4708971     t=   453473.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112993  did not converge
Qu     112993 E=     -386.2130387849 steps=  992 RMS= 0.48741     Markov E=    -403.4708971     t=   453478.2
Qu     112994 E=     -395.3644707501 steps=  554 RMS= 0.72223E-03 Markov E=    -403.4708971     t=   453480.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  112995  did not converge
Qu     112995 E=     -378.6385998482 steps=  993 RMS= 0.56315E-01 Markov E=    -403.4708971     t=   453484.6
Qu     112996 E=     -396.2585907030 steps=  473 RMS= 0.99156E-03 Markov E=    -403.4708971     t=   453486.2
Qu     112997 E=     -403.4709347233 steps=  359 RMS= 0.99481E-03 Markov E=    -403.4708971     t=   453487.2
Qu     112998 E=     -399.6883027526 steps=  497 RMS= 0.97583E-03 Markov E=    -403.4709347     t=   453488.9
Qu     112999 E=     -397.8006698220 steps=  537 RMS= 0.75825E-03 Markov E=    -403.4709347     t=   453490.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113000  did not converge
Qu     113000 E=   600266.6849895861 steps= 7980 RMS= 0.56431E-02 Markov E=    -403.4709347     t=   453535.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     113001 E=     -403.4708712203 steps=  306 RMS= 0.90666E-03 Markov E=    -403.4709347     t=   453536.5
Qu     113002 E=     -397.3565181014 steps=  475 RMS= 0.71564E-03 Markov E=    -403.4708712     t=   453538.1
Qu     113003 E=     -378.4863426408 steps=  651 RMS= 0.92613E-03 Markov E=    -403.4708712     t=   453540.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113004  did not converge
Qu     113004 E=   602275.5748219718 steps= 7285 RMS= 0.43780E-01 Markov E=    -403.4708712     t=   453580.2
Qu     113005 E=     -400.5086936461 steps=  376 RMS= 0.88618E-03 Markov E=    -403.4708712     t=   453581.3
Qu     113006 E=     -402.4720350047 steps=  832 RMS= 0.84841E-03 Markov E=    -403.4708712     t=   453584.9
Qu     113007 E=     -385.0513268337 steps=  743 RMS= 0.89552E-03 Markov E=    -403.4708712     t=   453588.0
Qu     113008 E=     -392.0054173754 steps=  439 RMS= 0.92477E-03 Markov E=    -403.4708712     t=   453589.4
Qu     113009 E=     -403.4709104241 steps=  297 RMS= 0.82932E-03 Markov E=    -403.4708712     t=   453590.1
Qu     113010 E=     -382.4968970161 steps= 1071 RMS= 0.72397E-03 Markov E=    -403.4709104     t=   453594.8
Qu     113011 E=     -392.6286544228 steps=  630 RMS= 0.88214E-03 Markov E=    -403.4709104     t=   453597.2
Qu     113012 E=     -403.4709308990 steps=  397 RMS= 0.91623E-03 Markov E=    -403.4709104     t=   453598.4
Qu     113013 E=     -394.4100838986 steps=  458 RMS= 0.98072E-03 Markov E=    -403.4709309     t=   453599.9
Qu     113014 E=     -392.4201615734 steps=  594 RMS= 0.94566E-03 Markov E=    -403.4709309     t=   453602.1
Qu     113015 E=     -389.9272681680 steps=  457 RMS= 0.78947E-03 Markov E=    -403.4709309     t=   453603.7
Qu     113016 E=     -375.1095862228 steps=  676 RMS= 0.93377E-03 Markov E=    -403.4709309     t=   453606.4
Qu     113017 E=     -389.3108162093 steps=  650 RMS= 0.88091E-03 Markov E=    -403.4709309     t=   453608.9
Qu     113018 E=     -402.4720201900 steps=  356 RMS= 0.78619E-03 Markov E=    -403.4709309     t=   453609.9
Qu     113019 E=     -397.4166401049 steps=  629 RMS= 0.94163E-03 Markov E=    -402.4720202     t=   453612.3
Qu     113020 E=     -399.1947328549 steps=  363 RMS= 0.95535E-03 Markov E=    -402.4720202     t=   453613.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113021  did not converge
Qu     113021 E=     -377.7309680891 steps=  986 RMS=  91.565     Markov E=    -402.4720202     t=   453617.5
Qu     113022 E=     -392.7989528587 steps=  636 RMS= 0.87044E-03 Markov E=    -402.4720202     t=   453619.9
Qu     113023 E=     -394.9260170765 steps=  850 RMS= 0.99249E-03 Markov E=    -402.4720202     t=   453623.5
Qu     113024 E=     -367.8376138795 steps=  682 RMS= 0.81640E-03 Markov E=    -402.4720202     t=   453626.2
Qu     113025 E=     -403.4709330046 steps=  333 RMS= 0.99809E-03 Markov E=    -402.4720202     t=   453627.2
Qu     113026 E=     -393.5931048960 steps=  391 RMS= 0.71767E-03 Markov E=    -403.4709330     t=   453628.4
Qu     113027 E=     -393.0000998974 steps=  739 RMS= 0.83040E-03 Markov E=    -403.4709330     t=   453631.5
Qu     113028 E=     -385.9917447957 steps=  672 RMS= 0.98801E-03 Markov E=    -403.4709330     t=   453634.2
Qu     113029 E=     -400.8359297739 steps=  345 RMS= 0.94155E-03 Markov E=    -403.4709330     t=   453635.1
Qu     113030 E=     -396.5755909041 steps=  655 RMS= 0.92279E-03 Markov E=    -403.4709330     t=   453637.7
Qu     113031 E=     -391.0037694250 steps=  331 RMS= 0.79062E-03 Markov E=    -403.4709330     t=   453638.6
Qu     113032 E=     -403.4709312927 steps=  352 RMS= 0.82001E-03 Markov E=    -403.4709330     t=   453639.6
Qu     113033 E=     -403.4709318241 steps=  333 RMS= 0.91515E-03 Markov E=    -403.4709313     t=   453640.5
Qu     113034 E=     -394.5738211760 steps=  594 RMS= 0.98337E-03 Markov E=    -403.4709318     t=   453642.7
Qu     113035 E=     -374.4069887718 steps=  902 RMS= 0.54621E-03 Markov E=    -403.4709318     t=   453646.4
Qu     113036 E=     -387.3626317509 steps=  557 RMS= 0.92187E-03 Markov E=    -403.4709318     t=   453648.5
Qu     113037 E=     -383.0051413092 steps=  889 RMS= 0.82135E-03 Markov E=    -403.4709318     t=   453652.2
Qu     113038 E=     -382.9369309766 steps=  702 RMS= 0.72670E-03 Markov E=    -403.4709318     t=   453655.0
Qu     113039 E=     -399.6883115990 steps=  689 RMS= 0.71397E-03 Markov E=    -403.4709318     t=   453657.8
Qu     113040 E=     -403.4709199924 steps=  323 RMS= 0.99536E-03 Markov E=    -403.4709318     t=   453658.7
Qu     113041 E=     -366.4633720999 steps=  925 RMS= 0.99161E-03 Markov E=    -403.4709200     t=   453662.4
Qu     113042 E=     -400.1785664331 steps=  324 RMS= 0.92912E-03 Markov E=    -403.4709200     t=   453663.3
Qu     113043 E=     -402.4720274245 steps=  369 RMS= 0.78489E-03 Markov E=    -403.4709200     t=   453664.4
Qu     113044 E=     -394.6235426775 steps=  681 RMS= 0.96901E-03 Markov E=    -402.4720274     t=   453667.2
Qu     113045 E=     -394.6235801527 steps=  548 RMS= 0.88580E-03 Markov E=    -402.4720274     t=   453669.2
Qu     113046 E=     -393.9354791614 steps=  344 RMS= 0.92791E-03 Markov E=    -402.4720274     t=   453670.1
Qu     113047 E=     -383.4599099040 steps=  724 RMS= 0.94550E-03 Markov E=    -402.4720274     t=   453673.1
Qu     113048 E=     -385.6399447993 steps=  850 RMS= 0.85628E-03 Markov E=    -402.4720274     t=   453676.8
Qu     113049 E=     -396.5755881508 steps=  652 RMS= 0.94312E-03 Markov E=    -402.4720274     t=   453679.4
Qu     113050 E=     -396.5602441396 steps=  757 RMS= 0.96819E-03 Markov E=    -402.4720274     t=   453682.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     113051 E=     -402.4720036601 steps=  335 RMS= 0.93682E-03 Markov E=    -402.4720274     t=   453683.5
Qu     113052 E=     -391.9184477995 steps=  474 RMS= 0.82759E-03 Markov E=    -402.4720037     t=   453685.1
Qu     113053 E=     -390.4387141566 steps=  972 RMS= 0.74723E-03 Markov E=    -402.4720037     t=   453689.4
Qu     113054 E=     -398.8196458591 steps=  391 RMS= 0.89278E-03 Markov E=    -402.4720037     t=   453690.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113055  did not converge
Qu     113055 E=     -375.7120748193 steps=  995 RMS= 0.27396E-02 Markov E=    -402.4720037     t=   453694.8
Qu     113056 E=     -402.4720172022 steps=  334 RMS= 0.99415E-03 Markov E=    -402.4720037     t=   453695.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113057  did not converge
Qu     113057 E=     3589.5883547695 steps=  288 RMS=  14501.     Markov E=    -402.4720172     t=   453699.4
TRP   2 in SEG  1 has failed the amide bond check with angle60.475 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     113058 E=     -402.4720223620 steps=  320 RMS= 0.89086E-03 Markov E=    -402.4720172     t=   453700.2
Qu     113059 E=     -386.8850063173 steps=  489 RMS= 0.91639E-03 Markov E=    -402.4720224     t=   453701.9
Qu     113060 E=     -400.8359334079 steps=  379 RMS= 0.91098E-03 Markov E=    -402.4720224     t=   453703.0
Qu     113061 E=     -398.8195035948 steps=  857 RMS= 0.87084E-03 Markov E=    -402.4720224     t=   453706.7
Qu     113062 E=     -389.1359364914 steps=  594 RMS= 0.87753E-03 Markov E=    -402.4720224     t=   453708.8
Qu     113063 E=     -402.4720177983 steps=  344 RMS= 0.94069E-03 Markov E=    -402.4720224     t=   453709.8
Qu     113064 E=     -390.0389269056 steps=  495 RMS= 0.98232E-03 Markov E=    -402.4720178     t=   453711.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113065  did not converge
Qu     113065 E=  1014860.3031479700 steps= 5861 RMS= 0.11521E-01 Markov E=    -402.4720178     t=   453744.4
Qu     113066 E=     -402.4720287791 steps=  320 RMS= 0.72929E-03 Markov E=    -402.4720178     t=   453745.3
Qu     113067 E=     -394.9255355685 steps=  404 RMS= 0.94305E-03 Markov E=    -402.4720288     t=   453746.5
Qu     113068 E=     -379.0400428881 steps= 1093 RMS= 0.79590E-03 Markov E=    -402.4720288     t=   453751.4
Qu     113069 E=     -403.4709273798 steps=  369 RMS= 0.87549E-03 Markov E=    -402.4720288     t=   453752.5
Qu     113070 E=     -395.3644509722 steps=  380 RMS= 0.92986E-03 Markov E=    -403.4709274     t=   453753.6
Qu     113071 E=     -403.4709228009 steps=  362 RMS= 0.98767E-03 Markov E=    -403.4709274     t=   453754.6
Qu     113072 E=     -392.0609995898 steps=  508 RMS= 0.96675E-03 Markov E=    -403.4709228     t=   453756.4
Qu     113073 E=     -385.2910490957 steps=  627 RMS= 0.91877E-03 Markov E=    -403.4709228     t=   453758.8
Qu     113074 E=     -399.6883054575 steps=  456 RMS= 0.66646E-03 Markov E=    -403.4709228     t=   453760.3
Qu     113075 E=     -403.4709106794 steps=  342 RMS= 0.94730E-03 Markov E=    -403.4709228     t=   453761.2
Qu     113076 E=     2102.3216770121 steps=  532 RMS= 0.96217E-03 Markov E=    -403.4709107     t=   453763.1
Qu     113077 E=     -381.6121796406 steps=  817 RMS= 0.82566E-03 Markov E=    -403.4709107     t=   453766.5
Qu     113078 E=     -403.4709074551 steps=  380 RMS= 0.96927E-03 Markov E=    -403.4709107     t=   453767.6
Qu     113079 E=     -396.0722819156 steps=  493 RMS= 0.80619E-03 Markov E=    -403.4709075     t=   453769.3
Qu     113080 E=     -398.7395211828 steps=  438 RMS= 0.94685E-03 Markov E=    -403.4709075     t=   453770.7
Qu     113081 E=     -392.8446750882 steps=  424 RMS= 0.72394E-03 Markov E=    -398.7395212     t=   453772.0
Qu     113082 E=     -393.4156043633 steps=  774 RMS= 0.93012E-03 Markov E=    -398.7395212     t=   453775.1
Qu     113083 E=     -393.7127189046 steps=  672 RMS= 0.55805E-03 Markov E=    -398.7395212     t=   453777.8
Qu     113084 E=     -382.8858680086 steps=  673 RMS= 0.82427E-03 Markov E=    -398.7395212     t=   453780.3
Qu     113085 E=     -398.7395341249 steps=  507 RMS= 0.79787E-03 Markov E=    -398.7395212     t=   453782.1
Qu     113086 E=     -393.3143149144 steps=  511 RMS= 0.89180E-03 Markov E=    -398.7395341     t=   453783.9
Qu     113087 E=     -398.7395194266 steps=  377 RMS= 0.84179E-03 Markov E=    -398.7395341     t=   453785.0
Qu     113088 E=     -396.9004451737 steps=  404 RMS= 0.94100E-03 Markov E=    -398.7395194     t=   453786.2
Qu     113089 E=     -392.9578188298 steps=  803 RMS= 0.59027E-03 Markov E=    -396.9004452     t=   453789.4
WARNING - Quench  113090  did not converge
Qu     113090 E=  1009521.1747162460 steps=10000 RMS=  2.6671     Markov E=    -396.9004452     t=   453846.1
Qu     113091 E=     -402.4720266570 steps=  440 RMS= 0.99828E-03 Markov E=    -396.9004452     t=   453847.4
Qu     113092 E=     -394.5738218522 steps=  492 RMS= 0.79706E-03 Markov E=    -402.4720267     t=   453849.1
Qu     113093 E=     -398.8196443579 steps=  441 RMS= 0.98329E-03 Markov E=    -402.4720267     t=   453850.5
Qu     113094 E=     -395.3644623197 steps=  340 RMS= 0.98510E-03 Markov E=    -402.4720267     t=   453851.5
Qu     113095 E=     -385.0258442431 steps=  704 RMS= 0.94780E-03 Markov E=    -402.4720267     t=   453854.3
Qu     113096 E=     -359.4982469075 steps=  573 RMS= 0.99230E-03 Markov E=    -402.4720267     t=   453856.4
Qu     113097 E=     -397.0109855600 steps=  429 RMS= 0.98982E-03 Markov E=    -402.4720267     t=   453857.7
Qu     113098 E=     -394.5737928062 steps=  473 RMS= 0.94608E-03 Markov E=    -402.4720267     t=   453859.3
Qu     113099 E=     -392.0610182848 steps=  489 RMS= 0.72599E-03 Markov E=    -402.4720267     t=   453860.9
Qu     113100 E=     -402.4720291022 steps=  398 RMS= 0.96918E-03 Markov E=    -402.4720267     t=   453862.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     113101 E=     -388.7912756934 steps=  599 RMS= 0.94142E-03 Markov E=    -402.4720291     t=   453864.4
Qu     113102 E=     -392.0609808141 steps=  668 RMS= 0.80585E-03 Markov E=    -402.4720291     t=   453867.0
Qu     113103 E=     -381.1959902898 steps=  701 RMS= 0.94558E-03 Markov E=    -402.4720291     t=   453869.8
Qu     113104 E=     -386.9232902056 steps= 1243 RMS= 0.93031E-03 Markov E=    -402.4720291     t=   453875.4
Qu     113105 E=     -402.4720207505 steps=  319 RMS= 0.92762E-03 Markov E=    -402.4720291     t=   453876.3
Qu     113106 E=     -393.1274887154 steps=  762 RMS= 0.93841E-03 Markov E=    -402.4720208     t=   453879.4
Qu     113107 E=     -387.5111563734 steps=  592 RMS= 0.98930E-03 Markov E=    -402.4720208     t=   453881.6
Qu     113108 E=     -391.6522388832 steps=  716 RMS= 0.66570E-03 Markov E=    -402.4720208     t=   453884.6
Qu     113109 E=     -385.0314974577 steps=  685 RMS= 0.81922E-03 Markov E=    -402.4720208     t=   453887.3
Qu     113110 E=     -396.5755835010 steps=  478 RMS= 0.94020E-03 Markov E=    -402.4720208     t=   453888.9
Qu     113111 E=     -399.6883078574 steps=  387 RMS= 0.88832E-03 Markov E=    -402.4720208     t=   453890.0
Qu     113112 E=     -390.6057709643 steps=  711 RMS= 0.86618E-03 Markov E=    -402.4720208     t=   453892.9
Qu     113113 E=     -402.4720136866 steps=  520 RMS= 0.85429E-03 Markov E=    -402.4720208     t=   453894.8
Qu     113114 E=     -402.4720282972 steps=  378 RMS= 0.75985E-03 Markov E=    -402.4720137     t=   453895.9
Qu     113115 E=     -380.0266932248 steps=  534 RMS= 0.99497E-03 Markov E=    -402.4720283     t=   453897.8
Qu     113116 E=     -402.4720260043 steps=  344 RMS= 0.97801E-03 Markov E=    -402.4720283     t=   453898.8
Qu     113117 E=     -396.0450398955 steps=  713 RMS= 0.93586E-03 Markov E=    -402.4720260     t=   453901.7
Qu     113118 E=     -403.4709018766 steps=  330 RMS= 0.96074E-03 Markov E=    -402.4720260     t=   453902.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113119  did not converge
Qu     113119 E=   558215.1231849772 steps= 7669 RMS= 0.28849E-02 Markov E=    -403.4709019     t=   453945.8
Qu     113120 E=     -391.0619790995 steps=  594 RMS= 0.79858E-03 Markov E=    -403.4709019     t=   453948.0
Qu     113121 E=     -402.4720180052 steps=  311 RMS= 0.94081E-03 Markov E=    -403.4709019     t=   453948.9
Qu     113122 E=     -397.0922078315 steps=  717 RMS= 0.97004E-03 Markov E=    -403.4709019     t=   453951.9
Qu     113123 E=     -403.4709244614 steps=  314 RMS= 0.97186E-03 Markov E=    -403.4709019     t=   453952.7
Qu     113124 E=     -402.4719825707 steps=  397 RMS= 0.93985E-03 Markov E=    -403.4709245     t=   453953.9
Qu     113125 E=     -382.7016035494 steps=  592 RMS= 0.89135E-03 Markov E=    -402.4719826     t=   453956.1
Qu     113126 E=     -400.5086383997 steps=  367 RMS= 0.97516E-03 Markov E=    -402.4719826     t=   453957.1
Qu     113127 E=     -400.8359361886 steps=  451 RMS= 0.96904E-03 Markov E=    -400.5086384     t=   453958.6
Qu     113128 E=     -388.7834592913 steps=  586 RMS= 0.86067E-03 Markov E=    -400.8359362     t=   453960.8
Qu     113129 E=     -395.3368810352 steps=  368 RMS= 0.77459E-03 Markov E=    -400.8359362     t=   453961.8
Qu     113130 E=     -400.5087075744 steps=  438 RMS= 0.96716E-03 Markov E=    -400.8359362     t=   453963.2
Qu     113131 E=     -380.4305587800 steps=  766 RMS= 0.98724E-03 Markov E=    -400.5087076     t=   453966.4
Qu     113132 E=     -400.5087066531 steps=  348 RMS= 0.62349E-03 Markov E=    -400.5087076     t=   453967.4
Qu     113133 E=     -374.5753274651 steps=  962 RMS= 0.73502E-03 Markov E=    -400.5087067     t=   453971.5
Qu     113134 E=     -386.1629415916 steps=  680 RMS= 0.92217E-03 Markov E=    -400.5087067     t=   453974.2
Qu     113135 E=     -386.7961888614 steps=  801 RMS= 0.90851E-03 Markov E=    -400.5087067     t=   453977.4
Qu     113136 E=     -400.5087143516 steps=  636 RMS= 0.69051E-03 Markov E=    -400.5087067     t=   453980.0
Qu     113137 E=     -400.8359424166 steps=  382 RMS= 0.73993E-03 Markov E=    -400.5087144     t=   453981.1
Qu     113138 E=     -390.9682512565 steps=  608 RMS= 0.95987E-03 Markov E=    -400.8359424     t=   453983.3
Qu     113139 E=     -382.5469192268 steps=  644 RMS= 0.95486E-03 Markov E=    -400.8359424     t=   453985.8
Qu     113140 E=     -400.5086894606 steps=  310 RMS= 0.95353E-03 Markov E=    -400.8359424     t=   453986.6
Qu     113141 E=     -400.5086599782 steps=  232 RMS= 0.89519E-03 Markov E=    -400.5086895     t=   453987.2
Qu     113142 E=     -365.5896469831 steps=  735 RMS= 0.91238E-03 Markov E=    -400.5086600     t=   453990.1
Qu     113143 E=     -392.7978323735 steps=  896 RMS= 0.96804E-03 Markov E=    -400.5086600     t=   453994.1
Qu     113144 E=     -394.6058754375 steps=  448 RMS= 0.96875E-03 Markov E=    -400.5086600     t=   453995.5
Qu     113145 E=     -383.6138793434 steps=  812 RMS= 0.92008E-03 Markov E=    -400.5086600     t=   453998.9
Qu     113146 E=     -380.7037991630 steps=  928 RMS= 0.90829E-03 Markov E=    -400.5086600     t=   454003.0
Qu     113147 E=     -398.3227484423 steps=  461 RMS= 0.85761E-03 Markov E=    -400.5086600     t=   454004.5
Qu     113148 E=     -387.0581546422 steps=  691 RMS= 0.78195E-03 Markov E=    -400.5086600     t=   454007.3
Qu     113149 E=     -377.0058534391 steps=  716 RMS= 0.99426E-03 Markov E=    -400.5086600     t=   454010.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113150  did not converge
Qu     113150 E=     -386.3866933852 steps=  995 RMS= 0.51880     Markov E=    -400.5086600     t=   454014.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     113151 E=     -390.8851103963 steps=  457 RMS= 0.88949E-03 Markov E=    -400.5086600     t=   454016.3
Qu     113152 E=     -380.9749656206 steps=  525 RMS= 0.82360E-03 Markov E=    -400.5086600     t=   454018.1
Qu     113153 E=     -393.5928267742 steps=  554 RMS= 0.86397E-03 Markov E=    -400.5086600     t=   454020.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113154  did not converge
Qu     113154 E=   431834.2367782104 steps= 6838 RMS= 0.46271E-02 Markov E=    -400.5086600     t=   454057.9
Qu     113155 E=     -400.5087044365 steps=  689 RMS= 0.97902E-03 Markov E=    -400.5086600     t=   454060.6
Qu     113156 E=     -400.5087066608 steps=  656 RMS= 0.95516E-03 Markov E=    -400.5087044     t=   454063.2
Qu     113157 E=     -385.3947959504 steps= 1189 RMS= 0.91804E-03 Markov E=    -400.5087067     t=   454068.4
Qu     113158 E=     -394.1226210001 steps=  361 RMS= 0.97475E-03 Markov E=    -400.5087067     t=   454069.5
Qu     113159 E=     -400.5087077014 steps=  274 RMS= 0.82818E-03 Markov E=    -400.5087067     t=   454070.2
Qu     113160 E=     -400.5087040579 steps=  767 RMS= 0.91026E-03 Markov E=    -400.5087077     t=   454073.3
Qu     113161 E=     -389.3748071915 steps=  456 RMS= 0.95691E-03 Markov E=    -400.5087041     t=   454074.8
Qu     113162 E=     -391.8030759638 steps=  661 RMS= 0.70372E-03 Markov E=    -400.5087041     t=   454077.4
Qu     113163 E=     -397.9683551643 steps=  391 RMS= 0.91871E-03 Markov E=    -400.5087041     t=   454078.5
Qu     113164 E=     -391.3681339944 steps=  524 RMS= 0.86415E-03 Markov E=    -400.5087041     t=   454080.4
Qu     113165 E=     -394.3254440260 steps=  425 RMS= 0.96174E-03 Markov E=    -400.5087041     t=   454081.7
WARNING - Quench  113166  did not converge
Qu     113166 E=   159511.3237490155 steps=10000 RMS= 0.49855E-02 Markov E=    -400.5087041     t=   454136.6
Qu     113167 E=     -400.5086942215 steps=  316 RMS= 0.94515E-03 Markov E=    -400.5087041     t=   454137.5
Qu     113168 E=     -400.5086996730 steps=  312 RMS= 0.97135E-03 Markov E=    -400.5086942     t=   454138.3
Qu     113169 E=     -397.2031578969 steps=  784 RMS= 0.91519E-03 Markov E=    -400.5086997     t=   454141.6
Qu     113170 E=     -393.9417184084 steps=  450 RMS= 0.87548E-03 Markov E=    -397.2031579     t=   454143.1
Qu     113171 E=     -394.2146151882 steps=  628 RMS= 0.92353E-03 Markov E=    -397.2031579     t=   454145.5
Qu     113172 E=     -393.9417058936 steps=  387 RMS= 0.93450E-03 Markov E=    -397.2031579     t=   454146.7
Qu     113173 E=     -382.5304073129 steps=  915 RMS= 0.46268E-03 Markov E=    -397.2031579     t=   454150.7
Qu     113174 E=     -387.2278982641 steps=  794 RMS= 0.85693E-03 Markov E=    -397.2031579     t=   454154.0
Qu     113175 E=     -391.1486829951 steps=  516 RMS= 0.80941E-03 Markov E=    -397.2031579     t=   454155.8
Qu     113176 E=     -385.9057188658 steps=  623 RMS= 0.97633E-03 Markov E=    -397.2031579     t=   454158.2
Qu     113177 E=     -394.2146390906 steps=  430 RMS= 0.93237E-03 Markov E=    -397.2031579     t=   454159.5
Qu     113178 E=     -393.2277657032 steps=  594 RMS= 0.95880E-03 Markov E=    -397.2031579     t=   454161.8
Qu     113179 E=     -397.2031425079 steps=  291 RMS= 0.85754E-03 Markov E=    -397.2031579     t=   454162.6
Qu     113180 E=     -397.2031385519 steps=  350 RMS= 0.99392E-03 Markov E=    -397.2031425     t=   454163.6
Qu     113181 E=     -395.6788284656 steps=  560 RMS= 0.86234E-03 Markov E=    -397.2031386     t=   454165.6
Qu     113182 E=     -395.6787987598 steps=  530 RMS= 0.98004E-03 Markov E=    -395.6788285     t=   454167.5
Qu     113183 E=     -395.6788189047 steps=  397 RMS= 0.90648E-03 Markov E=    -395.6787988     t=   454168.7
Qu     113184 E=     -393.2585881769 steps=  429 RMS= 0.85308E-03 Markov E=    -395.6788189     t=   454170.1
Qu     113185 E=     -395.9559089631 steps=  373 RMS= 0.86645E-03 Markov E=    -393.2585882     t=   454171.2
Qu     113186 E=     -397.2756313840 steps=  442 RMS= 0.86644E-03 Markov E=    -395.9559090     t=   454172.6
Qu     113187 E=     -391.1157988307 steps=  677 RMS= 0.97480E-03 Markov E=    -397.2756314     t=   454175.1
Qu     113188 E=     -398.1634949357 steps=  397 RMS= 0.96400E-03 Markov E=    -397.2756314     t=   454176.3
Qu     113189 E=     -385.0785058082 steps=  647 RMS= 0.68758E-03 Markov E=    -398.1634949     t=   454178.8
Qu     113190 E=     -397.6890761528 steps=  396 RMS= 0.95195E-03 Markov E=    -398.1634949     t=   454180.0
Qu     113191 E=     -399.0618254683 steps=  337 RMS= 0.85534E-03 Markov E=    -398.1634949     t=   454180.9
Qu     113192 E=     -395.0604345897 steps=  384 RMS= 0.78619E-03 Markov E=    -399.0618255     t=   454182.0
Qu     113193 E=     -393.9417367753 steps=  599 RMS= 0.94007E-03 Markov E=    -399.0618255     t=   454184.2
Qu     113194 E=     -393.6886081882 steps=  671 RMS= 0.79223E-03 Markov E=    -399.0618255     t=   454186.8
Qu     113195 E=     -397.2031572202 steps=  313 RMS= 0.94126E-03 Markov E=    -399.0618255     t=   454187.6
Qu     113196 E=     -399.0618367922 steps=  356 RMS= 0.96561E-03 Markov E=    -397.2031572     t=   454188.7
Qu     113197 E=     -391.3844979389 steps=  479 RMS= 0.96667E-03 Markov E=    -399.0618368     t=   454190.2
Qu     113198 E=     -383.9252693351 steps=  824 RMS= 0.57858E-03 Markov E=    -399.0618368     t=   454193.6
Qu     113199 E=     -388.5335245089 steps=  659 RMS= 0.95148E-03 Markov E=    -399.0618368     t=   454196.2
Qu     113200 E=     -391.8031975170 steps=  573 RMS= 0.80540E-03 Markov E=    -399.0618368     t=   454198.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     113201 E=     2082.4886833641 steps=  767 RMS= 0.76417E-03 Markov E=    -399.0618368     t=   454201.4
Qu     113202 E=     -394.4320547438 steps=  617 RMS= 0.85359E-03 Markov E=    -399.0618368     t=   454203.7
Qu     113203 E=     -399.5371873966 steps=  478 RMS= 0.83160E-03 Markov E=    -399.0618368     t=   454205.3
Qu     113204 E=     -377.5663447662 steps=  672 RMS= 0.73361E-03 Markov E=    -399.5371874     t=   454208.0
Qu     113205 E=     -393.5294570116 steps=  549 RMS= 0.90031E-03 Markov E=    -399.5371874     t=   454209.9
Qu     113206 E=     -399.5371890204 steps=  339 RMS= 0.70499E-03 Markov E=    -399.5371874     t=   454210.9
Qu     113207 E=     -396.0879853156 steps=  579 RMS= 0.99701E-03 Markov E=    -399.5371890     t=   454213.0
Qu     113208 E=     -396.7548339980 steps=  417 RMS= 0.89103E-03 Markov E=    -399.5371890     t=   454214.3
Qu     113209 E=     -397.6686090028 steps=  644 RMS= 0.95373E-03 Markov E=    -399.5371890     t=   454216.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113210  did not converge
Qu     113210 E=   405164.0215564492 steps= 9560 RMS= 0.75980E-02 Markov E=    -397.6686090     t=   454269.7
Qu     113211 E=     -395.6838939930 steps=  922 RMS= 0.91650E-03 Markov E=    -397.6686090     t=   454273.8
Qu     113212 E=     -395.3676479135 steps=  740 RMS= 0.83682E-03 Markov E=    -397.6686090     t=   454276.8
Qu     113213 E=     -397.6686236996 steps=  409 RMS= 0.91817E-03 Markov E=    -397.6686090     t=   454278.1
Qu     113214 E=     -397.6686313303 steps=  398 RMS= 0.75597E-03 Markov E=    -397.6686237     t=   454279.3
Qu     113215 E=     -398.2136617481 steps=  461 RMS= 0.91640E-03 Markov E=    -397.6686313     t=   454280.8
Qu     113216 E=     -398.2136383140 steps=  336 RMS= 0.91578E-03 Markov E=    -398.2136617     t=   454281.8
Qu     113217 E=     -386.7878034004 steps=  851 RMS= 0.81761E-03 Markov E=    -398.2136383     t=   454285.4
Qu     113218 E=     -395.2465189952 steps=  462 RMS= 0.99860E-03 Markov E=    -398.2136383     t=   454287.0
Qu     113219 E=     -376.0231069338 steps=  838 RMS= 0.92262E-03 Markov E=    -398.2136383     t=   454290.7
Qu     113220 E=     -398.4751727110 steps=  386 RMS= 0.93518E-03 Markov E=    -398.2136383     t=   454291.8
Qu     113221 E=     -395.2590292944 steps=  652 RMS= 0.98325E-03 Markov E=    -398.4751727     t=   454294.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113222  did not converge
Qu     113222 E=   405442.6049610846 steps= 8038 RMS= 0.35297E-02 Markov E=    -398.4751727     t=   454340.2
Qu     113223 E=     -399.9522026638 steps=  720 RMS= 0.98972E-03 Markov E=    -398.4751727     t=   454343.1
Qu     113224 E=     -399.9453882208 steps=  350 RMS= 0.99777E-03 Markov E=    -399.9522027     t=   454344.1
Qu     113225 E=     -387.0068850487 steps=  631 RMS= 0.94421E-03 Markov E=    -399.9453882     t=   454346.6
Qu     113226 E=     -401.5880360363 steps=  472 RMS= 0.92848E-03 Markov E=    -399.9453882     t=   454348.2
Qu     113227 E=     -398.0889286751 steps=  626 RMS= 0.71559E-03 Markov E=    -401.5880360     t=   454350.7
Qu     113228 E=     -386.0413886143 steps=  506 RMS= 0.96035E-03 Markov E=    -401.5880360     t=   454352.5
Qu     113229 E=     -394.7389881527 steps=  400 RMS= 0.73744E-03 Markov E=    -401.5880360     t=   454353.7
WARNING - Quench  113230  did not converge
Qu     113230 E=   966783.8369319035 steps=10000 RMS=  2.2018     Markov E=    -401.5880360     t=   454409.1
Qu     113231 E=     -381.0651076987 steps=  665 RMS= 0.85980E-03 Markov E=    -401.5880360     t=   454411.7
Qu     113232 E=     -380.9904504158 steps=  752 RMS= 0.89623E-03 Markov E=    -401.5880360     t=   454414.6
Qu     113233 E=     -401.5880458822 steps=  444 RMS= 0.92889E-03 Markov E=    -401.5880360     t=   454416.1
Qu     113234 E=     -379.4279979988 steps=  565 RMS= 0.94926E-03 Markov E=    -401.5880459     t=   454418.1
Qu     113235 E=     -397.2982646744 steps=  341 RMS= 0.99866E-03 Markov E=    -401.5880459     t=   454419.1
Qu     113236 E=     -399.0429984171 steps=  667 RMS= 0.58259E-03 Markov E=    -401.5880459     t=   454421.8
Qu     113237 E=     -401.5880376430 steps=  392 RMS= 0.92999E-03 Markov E=    -401.5880459     t=   454422.9
Qu     113238 E=     -401.5880139428 steps=  286 RMS= 0.99985E-03 Markov E=    -401.5880376     t=   454423.7
Qu     113239 E=     -387.2663493148 steps=  648 RMS= 0.89500E-03 Markov E=    -401.5880139     t=   454426.1
Qu     113240 E=     -399.9457644422 steps=  459 RMS= 0.74887E-03 Markov E=    -401.5880139     t=   454427.6
Qu     113241 E=     -402.1561587414 steps=  362 RMS= 0.98007E-03 Markov E=    -401.5880139     t=   454428.7
Qu     113242 E=     -402.1561428870 steps=  281 RMS= 0.95504E-03 Markov E=    -402.1561587     t=   454429.4
Qu     113243 E=     -401.1856459698 steps=  502 RMS= 0.72476E-03 Markov E=    -402.1561429     t=   454431.2
Qu     113244 E=     -401.2491278022 steps=  366 RMS= 0.92310E-03 Markov E=    -402.1561429     t=   454432.3
Qu     113245 E=     -382.9450764816 steps=  689 RMS= 0.95899E-03 Markov E=    -401.2491278     t=   454435.1
Qu     113246 E=     -401.2491228217 steps=  407 RMS= 0.90394E-03 Markov E=    -401.2491278     t=   454436.4
Qu     113247 E=     -387.7454643286 steps=  570 RMS= 0.76065E-03 Markov E=    -401.2491228     t=   454438.5
Qu     113248 E=     -389.5565314812 steps=  410 RMS= 0.98700E-03 Markov E=    -401.2491228     t=   454439.7
Qu     113249 E=     -382.8083238989 steps=  591 RMS= 0.93327E-03 Markov E=    -401.2491228     t=   454441.9
Qu     113250 E=     -400.9827820060 steps=  634 RMS= 0.62155E-03 Markov E=    -401.2491228     t=   454444.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     113251 E=     -400.9827804438 steps=  520 RMS= 0.89409E-03 Markov E=    -400.9827820     t=   454446.3
Qu     113252 E=     -402.2869123336 steps=  412 RMS= 0.96667E-03 Markov E=    -400.9827804     t=   454447.6
Qu     113253 E=     -383.5900571605 steps= 1073 RMS= 0.97021E-03 Markov E=    -402.2869123     t=   454452.6
Qu     113254 E=     -402.3800963761 steps=  627 RMS= 0.95109E-03 Markov E=    -402.2869123     t=   454455.1
Qu     113255 E=     -402.3800843305 steps=  306 RMS= 0.80477E-03 Markov E=    -402.3800964     t=   454455.9
Qu     113256 E=   403312.0922483657 steps= 4653 RMS= 0.88843E-03 Markov E=    -402.3800843     t=   454481.7
Qu     113257 E=     -400.6612616782 steps=  737 RMS= 0.94510E-03 Markov E=    -402.3800843     t=   454484.7
Qu     113258 E=     -398.4595411878 steps=  485 RMS= 0.89531E-03 Markov E=    -400.6612617     t=   454486.3
Qu     113259 E=     -402.2868526673 steps=  408 RMS= 0.93189E-03 Markov E=    -400.6612617     t=   454487.6
Qu     113260 E=     -402.2761226682 steps=  598 RMS= 0.86100E-03 Markov E=    -402.2868527     t=   454489.9
Qu     113261 E=     -400.2249392691 steps=  370 RMS= 0.75246E-03 Markov E=    -402.2761227     t=   454491.0
Qu     113262 E=     -402.3090013801 steps=  494 RMS= 0.74906E-03 Markov E=    -402.2761227     t=   454492.7
Qu     113263 E=     -393.2558528274 steps=  727 RMS= 0.64866E-03 Markov E=    -402.3090014     t=   454495.7
Qu     113264 E=     -402.3089887496 steps=  349 RMS= 0.86683E-03 Markov E=    -402.3090014     t=   454496.7
Qu     113265 E=     -394.4248370905 steps=  586 RMS= 0.98479E-03 Markov E=    -402.3089887     t=   454499.0
Qu     113266 E=     -401.6361971267 steps=  456 RMS= 0.91956E-03 Markov E=    -402.3089887     t=   454500.4
Qu     113267 E=     -401.6357524243 steps=  372 RMS= 0.84131E-03 Markov E=    -401.6361971     t=   454501.6
Qu     113268 E=     -401.6357304855 steps=  397 RMS= 0.79746E-03 Markov E=    -401.6357524     t=   454502.8
Qu     113269 E=     -401.6357506987 steps=  379 RMS= 0.95292E-03 Markov E=    -401.6357305     t=   454503.9
Qu     113270 E=     -402.3800890247 steps=  371 RMS= 0.99460E-03 Markov E=    -401.6357507     t=   454505.0
Qu     113271 E=     -402.3800996642 steps=  458 RMS= 0.89929E-03 Markov E=    -402.3800890     t=   454506.5
Qu     113272 E=     -402.3800721562 steps=  373 RMS= 0.92144E-03 Markov E=    -402.3800997     t=   454507.7
Qu     113273 E=     -402.3295369194 steps=  606 RMS= 0.94526E-03 Markov E=    -402.3800722     t=   454510.0
Qu     113274 E=     -395.8495921342 steps=  496 RMS= 0.98521E-03 Markov E=    -402.3295369     t=   454511.7
Qu     113275 E=     -402.3295097774 steps=  323 RMS= 0.98828E-03 Markov E=    -402.3295369     t=   454512.6
Qu     113276 E=     -394.8467245697 steps=  516 RMS= 0.77214E-03 Markov E=    -402.3295098     t=   454514.5
Qu     113277 E=     -400.9827835714 steps=  502 RMS= 0.95838E-03 Markov E=    -402.3295098     t=   454516.2
Qu     113278 E=     -402.3295351762 steps=  411 RMS= 0.98264E-03 Markov E=    -402.3295098     t=   454517.5
Qu     113279 E=     -402.3388646748 steps=  455 RMS= 0.94031E-03 Markov E=    -402.3295352     t=   454519.0
Qu     113280 E=     -396.0559924749 steps=  476 RMS= 0.93702E-03 Markov E=    -402.3388647     t=   454520.6
Qu     113281 E=     -398.4619281225 steps=  705 RMS= 0.85919E-03 Markov E=    -402.3388647     t=   454523.5
Qu     113282 E=     -402.3295310451 steps=  375 RMS= 0.91212E-03 Markov E=    -402.3388647     t=   454524.6
Qu     113283 E=     -399.5888404805 steps=  455 RMS= 0.95970E-03 Markov E=    -402.3295310     t=   454526.1
Qu     113284 E=     -400.6372851069 steps=  557 RMS= 0.89800E-03 Markov E=    -399.5888405     t=   454528.1
Qu     113285 E=     -396.5472959685 steps=  724 RMS= 0.63023E-03 Markov E=    -400.6372851     t=   454531.0
Qu     113286 E=     -397.1618166652 steps=  447 RMS= 0.89824E-03 Markov E=    -400.6372851     t=   454532.5
Qu     113287 E=     -400.2178250772 steps=  345 RMS= 0.77542E-03 Markov E=    -397.1618167     t=   454533.5
Qu     113288 E=     -399.4408881421 steps=  601 RMS= 0.88425E-03 Markov E=    -400.2178251     t=   454535.8
Qu     113289 E=     -387.2557839658 steps=  842 RMS= 0.99237E-03 Markov E=    -399.4408881     t=   454539.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113290  did not converge
Qu     113290 E=  2152604.5477231070 steps= 6960 RMS= 0.45548E-01 Markov E=    -399.4408881     t=   454579.5
Qu     113291 E=     -380.5075235916 steps=  666 RMS= 0.67546E-03 Markov E=    -399.4408881     t=   454582.1
Qu     113292 E=     -399.4408627934 steps=  373 RMS= 0.57334E-03 Markov E=    -399.4408881     t=   454583.3
Qu     113293 E=     -400.7490165484 steps= 1050 RMS= 0.68741E-03 Markov E=    -399.4408628     t=   454588.1
Qu     113294 E=     -398.3673705421 steps=  421 RMS= 0.72458E-03 Markov E=    -400.7490165     t=   454589.4
Qu     113295 E=     -390.4583335630 steps=  609 RMS= 0.91049E-03 Markov E=    -400.7490165     t=   454591.7
Qu     113296 E=     -383.1217371517 steps=  815 RMS= 0.97149E-03 Markov E=    -400.7490165     t=   454595.2
Qu     113297 E=     -397.9448147463 steps=  365 RMS= 0.86256E-03 Markov E=    -400.7490165     t=   454596.2
Qu     113298 E=     -396.2628746451 steps=  600 RMS= 0.99918E-03 Markov E=    -400.7490165     t=   454598.5
Qu     113299 E=     -387.7752712499 steps=  720 RMS= 0.93057E-03 Markov E=    -400.7490165     t=   454601.5
Qu     113300 E=     -401.5580282947 steps=  470 RMS= 0.79922E-03 Markov E=    -400.7490165     t=   454603.1
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     113301 E=     -399.1210993478 steps=  477 RMS= 0.95576E-03 Markov E=    -401.5580283     t=   454604.7
Qu     113302 E=     -394.3902053123 steps=  727 RMS= 0.89332E-03 Markov E=    -401.5580283     t=   454607.7
Qu     113303 E=     -389.8083302727 steps= 1359 RMS= 0.83545E-03 Markov E=    -401.5580283     t=   454614.0
Qu     113304 E=     -400.3871258854 steps=  432 RMS= 0.90292E-03 Markov E=    -401.5580283     t=   454615.4
Qu     113305 E=     -398.3929914730 steps=  587 RMS= 0.97583E-03 Markov E=    -401.5580283     t=   454617.6
Qu     113306 E=     2082.0694195233 steps=  610 RMS= 0.97444E-03 Markov E=    -401.5580283     t=   454619.9
WARNING - Quench  113307  did not converge
Qu     113307 E=   978001.9387066697 steps=10000 RMS= 0.11790     Markov E=    -401.5580283     t=   454675.0
Qu     113308 E=     -396.0738289768 steps=  436 RMS= 0.93095E-03 Markov E=    -401.5580283     t=   454676.4
Qu     113309 E=     -382.2269026406 steps=  650 RMS= 0.77292E-03 Markov E=    -401.5580283     t=   454678.8
Qu     113310 E=     -387.2494085017 steps=  529 RMS= 0.94641E-03 Markov E=    -401.5580283     t=   454680.6
Qu     113311 E=     -401.5579978710 steps=  350 RMS= 0.94652E-03 Markov E=    -401.5580283     t=   454681.7
Qu     113312 E=     -362.6738218243 steps=  803 RMS= 0.95510E-03 Markov E=    -401.5579979     t=   454685.0
Qu     113313 E=     -401.5580224842 steps=  520 RMS= 0.96710E-03 Markov E=    -401.5579979     t=   454686.9
Qu     113314 E=     -401.5580161751 steps=  726 RMS= 0.89802E-03 Markov E=    -401.5580225     t=   454689.9
Qu     113315 E=     -401.6254367186 steps=  618 RMS= 0.97774E-03 Markov E=    -401.5580162     t=   454692.3
Qu     113316 E=     -396.8552028447 steps=  576 RMS= 0.53228E-03 Markov E=    -401.6254367     t=   454694.5
Qu     113317 E=     -392.1301375820 steps=  850 RMS= 0.75130E-03 Markov E=    -401.6254367     t=   454698.1
Qu     113318 E=     -380.2538324765 steps=  673 RMS= 0.86504E-03 Markov E=    -401.6254367     t=   454700.6
Qu     113319 E=     -401.0415002236 steps=  490 RMS= 0.92633E-03 Markov E=    -401.6254367     t=   454702.3
Qu     113320 E=     -401.0414939774 steps=  405 RMS= 0.91046E-03 Markov E=    -401.0415002     t=   454703.5
Qu     113321 E=     -393.2342175090 steps=  601 RMS= 0.80257E-03 Markov E=    -401.0414940     t=   454705.7
Qu     113322 E=     -391.7096923645 steps=  534 RMS= 0.97233E-03 Markov E=    -401.0414940     t=   454707.6
Qu     113323 E=     -401.6195478335 steps=  589 RMS= 0.98920E-03 Markov E=    -401.0414940     t=   454709.8
Qu     113324 E=     -401.6339177712 steps=  566 RMS= 0.91816E-03 Markov E=    -401.6195478     t=   454712.0
Qu     113325 E=     -402.4152598931 steps=  469 RMS= 0.94225E-03 Markov E=    -401.6339178     t=   454713.6
Qu     113326 E=     -403.3381140688 steps=  642 RMS= 0.95789E-03 Markov E=    -402.4152599     t=   454716.1
Qu     113327 E=     -395.9489687663 steps=  651 RMS= 0.90918E-03 Markov E=    -403.3381141     t=   454718.6
Qu     113328 E=     -374.5927963992 steps=  697 RMS= 0.75166E-03 Markov E=    -403.3381141     t=   454721.1
Qu     113329 E=     -380.7441835785 steps=  663 RMS= 0.94179E-03 Markov E=    -403.3381141     t=   454723.7
WARNING - Quench  113330  did not converge
Qu     113330 E=   974508.3274588659 steps=10000 RMS=  1.2711     Markov E=    -403.3381141     t=   454780.7
Qu     113331 E=     -403.3225372828 steps=  345 RMS= 0.90119E-03 Markov E=    -403.3381141     t=   454781.7
Qu     113332 E=     -390.8057149913 steps=  491 RMS= 0.75809E-03 Markov E=    -403.3225373     t=   454783.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113333  did not converge
Qu     113333 E=   554940.0367386440 steps= 4809 RMS= 0.35225E-02 Markov E=    -403.3225373     t=   454809.3
Qu     113334 E=     -403.3225610688 steps=  462 RMS= 0.99318E-03 Markov E=    -403.3225373     t=   454810.8
Qu     113335 E=     -401.7675315283 steps=  418 RMS= 0.94158E-03 Markov E=    -403.3225611     t=   454812.1
Qu     113336 E=     -399.3750113771 steps=  382 RMS= 0.93433E-03 Markov E=    -403.3225611     t=   454813.7
Qu     113337 E=     -403.3225358698 steps=  297 RMS= 0.91335E-03 Markov E=    -403.3225611     t=   454814.5
Qu     113338 E=     -395.7751930006 steps=  494 RMS= 0.66738E-03 Markov E=    -403.3225359     t=   454816.2
Qu     113339 E=     -389.2390715196 steps=  495 RMS= 0.89267E-03 Markov E=    -403.3225359     t=   454817.9
Qu     113340 E=     -403.0743689677 steps=  424 RMS= 0.87773E-03 Markov E=    -403.3225359     t=   454819.4
Qu     113341 E=     -386.3726528097 steps=  810 RMS= 0.95932E-03 Markov E=    -403.0743690     t=   454822.8
Qu     113342 E=     -389.0124252539 steps=  690 RMS= 0.96089E-03 Markov E=    -403.0743690     t=   454825.6
Qu     113343 E=     -391.3505494027 steps=  520 RMS= 0.96566E-03 Markov E=    -403.0743690     t=   454827.4
Qu     113344 E=     -394.2019334676 steps=  509 RMS= 0.90192E-03 Markov E=    -403.0743690     t=   454829.2
Qu     113345 E=     -398.2615692356 steps=  760 RMS= 0.90462E-03 Markov E=    -403.0743690     t=   454832.3
Qu     113346 E=     -403.0744094215 steps=  411 RMS= 0.83825E-03 Markov E=    -403.0743690     t=   454833.6
Qu     113347 E=     -403.6034453869 steps=  535 RMS= 0.79208E-03 Markov E=    -403.0744094     t=   454835.6
Qu     113348 E=     -403.6032531377 steps=  357 RMS= 0.96853E-03 Markov E=    -403.6034454     t=   454836.7
Qu     113349 E=     -395.4865510516 steps=  599 RMS= 0.67469E-03 Markov E=    -403.6032531     t=   454839.0
Qu     113350 E=     -403.6034450832 steps=  673 RMS= 0.94137E-03 Markov E=    -403.6032531     t=   454841.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     113351 E=     -400.4557294805 steps=  753 RMS= 0.71905E-03 Markov E=    -403.6034451     t=   454844.9
Qu     113352 E=     -393.0855907653 steps=  821 RMS= 0.97855E-03 Markov E=    -403.6034451     t=   454848.4
Qu     113353 E=     -393.9844586684 steps=  630 RMS= 0.97584E-03 Markov E=    -403.6034451     t=   454850.9
Qu     113354 E=     -391.3173814936 steps=  719 RMS= 0.63264E-03 Markov E=    -403.6034451     t=   454853.8
Qu     113355 E=     -395.7322444107 steps=  498 RMS= 0.98176E-03 Markov E=    -403.6034451     t=   454855.5
Qu     113356 E=     -396.1529138745 steps=  702 RMS= 0.95058E-03 Markov E=    -403.6034451     t=   454858.4
Qu     113357 E=     -403.6033953953 steps=  555 RMS= 0.65131E-03 Markov E=    -403.6034451     t=   454860.4
Qu     113358 E=     -403.6034397620 steps=  344 RMS= 0.90338E-03 Markov E=    -403.6033954     t=   454861.4
Qu     113359 E=     -393.1355576801 steps=  693 RMS= 0.79500E-03 Markov E=    -403.6034398     t=   454864.3
Qu     113360 E=     -403.6034414774 steps=  413 RMS= 0.95000E-03 Markov E=    -403.6034398     t=   454865.6
Qu     113361 E=     -388.4641868179 steps=  568 RMS= 0.99473E-03 Markov E=    -403.6034415     t=   454867.6
Qu     113362 E=     -390.8062508822 steps=  904 RMS= 0.99984E-03 Markov E=    -403.6034415     t=   454871.5
Qu     113363 E=     2109.1184180630 steps=  655 RMS= 0.90949E-03 Markov E=    -403.6034415     t=   454874.0
Qu     113364 E=     -385.9872867051 steps=  864 RMS= 0.94659E-03 Markov E=    -403.6034415     t=   454877.8
WARNING - Quench  113365  did not converge
Qu     113365 E=  1068809.7520075830 steps=10000 RMS= 0.11541     Markov E=    -403.6034415     t=   454934.6
Qu     113366 E=     -389.0507790497 steps=  819 RMS= 0.95915E-03 Markov E=    -403.6034415     t=   454938.2
WARNING - Quench  113367  did not converge
Qu     113367 E=   979424.9774951517 steps=10000 RMS=  3.9400     Markov E=    -403.6034415     t=   454992.5
Qu     113368 E=     -403.6034387053 steps=  497 RMS= 0.99714E-03 Markov E=    -403.6034415     t=   454994.2
Qu     113369 E=   148440.1704642233 steps= 4689 RMS= 0.90536E-03 Markov E=    -403.6034387     t=   455019.3
Qu     113370 E=     -396.8507416204 steps=  792 RMS= 0.78857E-03 Markov E=    -403.6034387     t=   455022.6
Qu     113371 E=     -403.0743419218 steps=  442 RMS= 0.89642E-03 Markov E=    -403.6034387     t=   455024.0
Qu     113372 E=     -393.5547856547 steps=  528 RMS= 0.82061E-03 Markov E=    -403.6034387     t=   455025.9
Qu     113373 E=     -396.2320291791 steps=  948 RMS= 0.83868E-03 Markov E=    -403.6034387     t=   455030.1
Qu     113374 E=     -399.2178398301 steps=  481 RMS= 0.86944E-03 Markov E=    -403.6034387     t=   455031.7
Qu     113375 E=     -403.0744273952 steps=  406 RMS= 0.84130E-03 Markov E=    -403.6034387     t=   455033.0
Qu     113376 E=     -403.6034438880 steps=  556 RMS= 0.97652E-03 Markov E=    -403.6034387     t=   455035.1
Qu     113377 E=     -403.6034400132 steps=  416 RMS= 0.90215E-03 Markov E=    -403.6034439     t=   455036.4
Qu     113378 E=     -393.8189140512 steps=  643 RMS= 0.86108E-03 Markov E=    -403.6034400     t=   455038.8
Qu     113379 E=     -403.6034398705 steps=  411 RMS= 0.99590E-03 Markov E=    -403.6034400     t=   455040.1
Qu     113380 E=     -403.4206526212 steps=  379 RMS= 0.69405E-03 Markov E=    -403.6034399     t=   455041.2
Qu     113381 E=     -398.4660618697 steps=  405 RMS= 0.96087E-03 Markov E=    -403.4206526     t=   455042.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113382  did not converge
Qu     113382 E=   418890.6428513453 steps= 8822 RMS= 0.23890E-02 Markov E=    -403.4206526     t=   455092.7
Qu     113383 E=     -391.6649215214 steps=  653 RMS= 0.84800E-03 Markov E=    -403.4206526     t=   455095.3
Qu     113384 E=     -391.6196051348 steps=  505 RMS= 0.96680E-03 Markov E=    -403.4206526     t=   455097.0
Qu     113385 E=     -403.4206411670 steps=  347 RMS= 0.97795E-03 Markov E=    -403.4206526     t=   455098.0
Qu     113386 E=     -388.6097883519 steps=  588 RMS= 0.86517E-03 Markov E=    -403.4206412     t=   455100.2
Qu     113387 E=     -390.4858606649 steps=  484 RMS= 0.88476E-03 Markov E=    -403.4206412     t=   455101.8
Qu     113388 E=     -382.5116339256 steps=  765 RMS= 0.81096E-03 Markov E=    -403.4206412     t=   455104.8
Qu     113389 E=     -388.3191191003 steps=  753 RMS= 0.73232E-03 Markov E=    -403.4206412     t=   455108.0
Qu     113390 E=     -399.3580073731 steps=  506 RMS= 0.96861E-03 Markov E=    -403.4206412     t=   455109.8
Qu     113391 E=     -403.6034462617 steps=  593 RMS= 0.97793E-03 Markov E=    -399.3580074     t=   455112.0
Qu     113392 E=     -398.4680633562 steps=  480 RMS= 0.91380E-03 Markov E=    -403.6034463     t=   455113.7
Qu     113393 E=     -403.6034223224 steps=  347 RMS= 0.97584E-03 Markov E=    -403.6034463     t=   455114.7
Qu     113394 E=     -394.0746145289 steps=  813 RMS= 0.69334E-03 Markov E=    -403.6034223     t=   455118.0
Qu     113395 E=     -403.6033974770 steps=  309 RMS= 0.88949E-03 Markov E=    -403.6034223     t=   455118.8
Qu     113396 E=     -391.1182516201 steps=  519 RMS= 0.89737E-03 Markov E=    -403.6033975     t=   455120.7
Qu     113397 E=     -379.5425032719 steps=  508 RMS= 0.95321E-03 Markov E=    -403.6033975     t=   455122.5
Qu     113398 E=     -402.1643408676 steps=  364 RMS= 0.94783E-03 Markov E=    -403.6033975     t=   455123.5
Qu     113399 E=     -398.0435624657 steps=  627 RMS= 0.95089E-03 Markov E=    -403.6033975     t=   455126.0
Qu     113400 E=     -377.2543707663 steps=  836 RMS= 0.97909E-03 Markov E=    -403.6033975     t=   455129.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     113401 E=     -403.0744201607 steps=  376 RMS= 0.91688E-03 Markov E=    -403.6033975     t=   455130.8
Qu     113402 E=     -403.0744243821 steps=  472 RMS= 0.84208E-03 Markov E=    -403.0744202     t=   455132.4
Qu     113403 E=     -396.1529441963 steps=  521 RMS= 0.97322E-03 Markov E=    -403.0744244     t=   455134.3
Qu     113404 E=     -383.6267198266 steps=  741 RMS= 0.78205E-03 Markov E=    -403.0744244     t=   455137.4
Qu     113405 E=     -383.7361432037 steps=  599 RMS= 0.97891E-03 Markov E=    -403.0744244     t=   455139.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113406  did not converge
Qu     113406 E=   402406.5794161795 steps= 9297 RMS= 0.11705E-01 Markov E=    -403.0744244     t=   455193.1
Qu     113407 E=     -397.9831073766 steps=  519 RMS= 0.99901E-03 Markov E=    -403.0744244     t=   455195.0
Qu     113408 E=     -392.6843255688 steps=  671 RMS= 0.92498E-03 Markov E=    -403.0744244     t=   455197.6
Qu     113409 E=     -398.3597108884 steps=  621 RMS= 0.83223E-03 Markov E=    -403.0744244     t=   455199.9
Qu     113410 E=     -390.9476186780 steps=  858 RMS= 0.54064E-03 Markov E=    -403.0744244     t=   455203.6
Qu     113411 E=     -393.5476621140 steps=  434 RMS= 0.87202E-03 Markov E=    -403.0744244     t=   455204.9
Qu     113412 E=     -403.6033169516 steps=  479 RMS= 0.90694E-03 Markov E=    -403.0744244     t=   455206.5
Qu     113413 E=     -397.2784541677 steps=  622 RMS= 0.98938E-03 Markov E=    -403.6033170     t=   455208.9
Qu     113414 E=     -394.4131180446 steps=  542 RMS= 0.80058E-03 Markov E=    -403.6033170     t=   455210.8
Qu     113415 E=     -403.6033337096 steps=  420 RMS= 0.89666E-03 Markov E=    -403.6033170     t=   455212.1
Qu     113416 E=     -396.5520955572 steps=  428 RMS= 0.89441E-03 Markov E=    -403.6033337     t=   455213.5
Qu     113417 E=     3290.4761954926 steps=  845 RMS= 0.80043E-03 Markov E=    -403.6033337     t=   455217.0
Qu     113418 E=     -393.8565782867 steps=  454 RMS= 0.96368E-03 Markov E=    -403.6033337     t=   455218.5
Qu     113419 E=     -403.6034338561 steps=  419 RMS= 0.99013E-03 Markov E=    -403.6033337     t=   455219.8
Qu     113420 E=     -379.3483180334 steps=  531 RMS= 0.80726E-03 Markov E=    -403.6034339     t=   455221.7
Qu     113421 E=     -396.1403545114 steps=  493 RMS= 0.96623E-03 Markov E=    -403.6034339     t=   455223.4
Qu     113422 E=     -399.2791231365 steps=  635 RMS= 0.99975E-03 Markov E=    -403.6034339     t=   455226.0
Qu     113423 E=     -402.1643290799 steps=  352 RMS= 0.99938E-03 Markov E=    -403.6034339     t=   455227.1
Qu     113424 E=     -398.3742629375 steps=  467 RMS= 0.97995E-03 Markov E=    -402.1643291     t=   455228.6
Qu     113425 E=     -392.3719636795 steps=  437 RMS= 0.88024E-03 Markov E=    -402.1643291     t=   455230.0
Qu     113426 E=     -399.0335778799 steps=  580 RMS= 0.97911E-03 Markov E=    -402.1643291     t=   455232.2
Qu     113427 E=     -397.2525629098 steps=  759 RMS= 0.96538E-03 Markov E=    -402.1643291     t=   455235.3
WARNING - Quench  113428  did not converge
Qu     113428 E=  1010507.1375489960 steps=10000 RMS= 0.47673E-01 Markov E=    -402.1643291     t=   455292.9
Qu     113429 E=     -402.1643198545 steps=  318 RMS= 0.96814E-03 Markov E=    -402.1643291     t=   455293.8
Qu     113430 E=     -400.5844023600 steps=  374 RMS= 0.93349E-03 Markov E=    -402.1643199     t=   455294.9
Qu     113431 E=     -395.2739521269 steps=  664 RMS= 0.90184E-03 Markov E=    -402.1643199     t=   455297.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113432  did not converge
Qu     113432 E=   947248.0059971283 steps= 6192 RMS= 0.73146E-01 Markov E=    -402.1643199     t=   455332.9
WARNING - Quench  113433  did not converge
Qu     113433 E=  2424901.6375471030 steps=10000 RMS=  1.8968     Markov E=    -402.1643199     t=   455390.1
Qu     113434 E=     -399.5693688935 steps=  719 RMS= 0.84833E-03 Markov E=    -402.1643199     t=   455393.0
Qu     113435 E=     -396.4686520438 steps=  499 RMS= 0.98588E-03 Markov E=    -402.1643199     t=   455394.8
Qu     113436 E=     2070.4974196352 steps=  916 RMS= 0.68898E-03 Markov E=    -402.1643199     t=   455398.8
WARNING - Quench  113437  did not converge
Qu     113437 E=   947658.2706603867 steps=10000 RMS= 0.13457     Markov E=    -402.1643199     t=   455456.1
Qu     113438 E=     -402.1643277370 steps=  345 RMS= 0.98738E-03 Markov E=    -402.1643199     t=   455457.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113439  did not converge
Qu     113439 E=   559328.9701368976 steps= 5868 RMS= 0.40507E-02 Markov E=    -402.1643277     t=   455489.4
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     113440 E=     -396.9979748838 steps=  681 RMS= 0.87005E-03 Markov E=    -402.1643277     t=   455492.0
Qu     113441 E=     -402.1420905518 steps=  479 RMS= 0.75075E-03 Markov E=    -402.1643277     t=   455493.8
Qu     113442 E=     -397.0962133394 steps=  791 RMS= 0.68323E-03 Markov E=    -402.1420906     t=   455497.0
Qu     113443 E=     -403.6034458887 steps=  441 RMS= 0.98549E-03 Markov E=    -402.1420906     t=   455498.5
Qu     113444 E=     -396.3813244026 steps=  555 RMS= 0.60742E-03 Markov E=    -403.6034459     t=   455500.4
Qu     113445 E=     -394.9487328667 steps=  703 RMS= 0.94337E-03 Markov E=    -403.6034459     t=   455503.2
Qu     113446 E=     -393.2541807616 steps=  418 RMS= 0.95438E-03 Markov E=    -403.6034459     t=   455504.5
Qu     113447 E=     -403.6034306964 steps=  415 RMS= 0.92321E-03 Markov E=    -403.6034459     t=   455505.8
Qu     113448 E=     -403.6034461629 steps=  491 RMS= 0.83784E-03 Markov E=    -403.6034307     t=   455507.5
Qu     113449 E=     -403.6034469997 steps=  394 RMS= 0.69176E-03 Markov E=    -403.6034462     t=   455508.7
Qu     113450 E=     -401.9905250636 steps=  629 RMS= 0.56895E-03 Markov E=    -403.6034470     t=   455511.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     113451 E=     -403.0744243534 steps=  372 RMS= 0.84204E-03 Markov E=    -403.6034470     t=   455512.2
Qu     113452 E=     -403.6034314397 steps=  334 RMS= 0.84780E-03 Markov E=    -403.6034470     t=   455513.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113453  did not converge
Qu     113453 E=     1633.7702653491 steps=   92 RMS=  20285.     Markov E=    -403.6034314     t=   455514.2
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     113454 E=     -398.3440114399 steps=  530 RMS= 0.99423E-03 Markov E=    -403.6034314     t=   455516.1
Qu     113455 E=     -398.3439964144 steps=  442 RMS= 0.88153E-03 Markov E=    -403.6034314     t=   455517.5
Qu     113456 E=     -395.9810382668 steps=  453 RMS= 0.99325E-03 Markov E=    -403.6034314     t=   455519.0
Qu     113457 E=     -398.5475915108 steps=  423 RMS= 0.85394E-03 Markov E=    -403.6034314     t=   455520.3
Qu     113458 E=     -401.9905217582 steps=  415 RMS= 0.62513E-03 Markov E=    -403.6034314     t=   455521.6
Qu     113459 E=     -393.7481866389 steps=  620 RMS= 0.72262E-03 Markov E=    -401.9905218     t=   455524.0
Qu     113460 E=     -403.4206581471 steps=  382 RMS= 0.98890E-03 Markov E=    -401.9905218     t=   455525.1
Qu     113461 E=     -403.4206085250 steps=  344 RMS= 0.92275E-03 Markov E=    -403.4206581     t=   455526.1
Qu     113462 E=     -389.8418901378 steps=  687 RMS= 0.90508E-03 Markov E=    -403.4206085     t=   455528.9
Qu     113463 E=     -403.4206576362 steps=  588 RMS= 0.79375E-03 Markov E=    -403.4206085     t=   455531.2
Qu     113464 E=     -393.0748168925 steps=  512 RMS= 0.82449E-03 Markov E=    -403.4206576     t=   455532.9
Qu     113465 E=     -393.0747951621 steps=  335 RMS= 0.98888E-03 Markov E=    -403.4206576     t=   455533.8
Qu     113466 E=     -403.6034496497 steps=  520 RMS= 0.75232E-03 Markov E=    -403.4206576     t=   455535.6
Qu     113467 E=     -396.0209849249 steps=  793 RMS= 0.90206E-03 Markov E=    -403.6034496     t=   455539.1
Qu     113468 E=     3307.2378223647 steps=  500 RMS= 0.97028E-03 Markov E=    -403.6034496     t=   455540.8
Qu     113469 E=     -403.6034343980 steps=  352 RMS= 0.95150E-03 Markov E=    -403.6034496     t=   455541.8
WARNING - Quench  113470  did not converge
Qu     113470 E=   947804.6964019431 steps=10000 RMS=  9.4398     Markov E=    -403.6034344     t=   455598.1
Qu     113471 E=     -392.6275195753 steps=  499 RMS= 0.93256E-03 Markov E=    -403.6034344     t=   455599.8
Qu     113472 E=     -391.3980011699 steps=  387 RMS= 0.75377E-03 Markov E=    -403.6034344     t=   455600.9
Qu     113473 E=     -397.7355964927 steps=  601 RMS= 0.97122E-03 Markov E=    -403.6034344     t=   455603.1
Qu     113474 E=     -392.4146920171 steps=  496 RMS= 0.94623E-03 Markov E=    -403.6034344     t=   455604.9
Qu     113475 E=     -395.8441907861 steps=  709 RMS= 0.97664E-03 Markov E=    -403.6034344     t=   455607.8
Qu     113476 E=     -403.6034473135 steps=  547 RMS= 0.96155E-03 Markov E=    -403.6034344     t=   455609.7
Qu     113477 E=     -402.8306207065 steps=  741 RMS= 0.66851E-03 Markov E=    -403.6034473     t=   455612.8
Qu     113478 E=     -397.2516854348 steps=  586 RMS= 0.95526E-03 Markov E=    -402.8306207     t=   455615.0
Qu     113479 E=     -388.5273420929 steps=  402 RMS= 0.90378E-03 Markov E=    -397.2516854     t=   455616.1
Qu     113480 E=     -397.2593403996 steps=  585 RMS= 0.81606E-03 Markov E=    -397.2516854     t=   455618.4
Qu     113481 E=     -377.0013182152 steps=  620 RMS= 0.91857E-03 Markov E=    -397.2593404     t=   455620.7
Qu     113482 E=     -390.2753914755 steps=  688 RMS= 0.92384E-03 Markov E=    -397.2593404     t=   455623.5
Qu     113483 E=     -386.7567316447 steps= 1098 RMS= 0.95406E-03 Markov E=    -397.2593404     t=   455628.6
Qu     113484 E=     -387.0899608321 steps=  596 RMS= 0.89716E-03 Markov E=    -397.2593404     t=   455630.8
Qu     113485 E=     -397.2593344996 steps=  490 RMS= 0.94431E-03 Markov E=    -397.2593404     t=   455632.5
Qu     113486 E=     -395.8183409381 steps=  449 RMS= 0.97899E-03 Markov E=    -397.2593345     t=   455633.9
Qu     113487 E=     -394.3023162912 steps=  360 RMS= 0.93376E-03 Markov E=    -395.8183409     t=   455635.0
Qu     113488 E=     -383.3967834646 steps=  703 RMS= 0.73675E-03 Markov E=    -395.8183409     t=   455637.8
Qu     113489 E=     -378.6046866568 steps= 1029 RMS= 0.92304E-03 Markov E=    -395.8183409     t=   455642.2
Qu     113490 E=     -393.8202074953 steps=  387 RMS= 0.98625E-03 Markov E=    -395.8183409     t=   455643.3
Qu     113491 E=     -398.3199676733 steps=  487 RMS= 0.98136E-03 Markov E=    -395.8183409     t=   455644.9
Qu     113492 E=     -399.8688958534 steps=  553 RMS= 0.89932E-03 Markov E=    -398.3199677     t=   455647.0
Qu     113493 E=     -399.8688931302 steps=  458 RMS= 0.85642E-03 Markov E=    -399.8688959     t=   455648.5
Qu     113494 E=     -383.3675047330 steps=  569 RMS= 0.88178E-03 Markov E=    -399.8688931     t=   455650.6
Qu     113495 E=     -389.4258858278 steps=  547 RMS= 0.90420E-03 Markov E=    -399.8688931     t=   455652.5
Qu     113496 E=     -397.4084706544 steps=  357 RMS= 0.82542E-03 Markov E=    -399.8688931     t=   455653.6
Qu     113497 E=     -390.5535712683 steps=  851 RMS= 0.93919E-03 Markov E=    -399.8688931     t=   455657.3
Qu     113498 E=     2086.9794426183 steps=  733 RMS= 0.90665E-03 Markov E=    -399.8688931     t=   455660.3
Qu     113499 E=     -391.4631408217 steps=  722 RMS= 0.87932E-03 Markov E=    -399.8688931     t=   455663.2
Qu     113500 E=     -393.6650788247 steps=  387 RMS= 0.91180E-03 Markov E=    -399.8688931     t=   455664.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     113501 E=     -379.4467632943 steps=  668 RMS= 0.89641E-03 Markov E=    -399.8688931     t=   455667.0
Qu     113502 E=     -393.1807262031 steps=  472 RMS= 0.96644E-03 Markov E=    -399.8688931     t=   455668.7
Qu     113503 E=     -379.9939864372 steps=  534 RMS= 0.95923E-03 Markov E=    -399.8688931     t=   455670.6
Qu     113504 E=     -399.8688771336 steps=  359 RMS= 0.91896E-03 Markov E=    -399.8688931     t=   455671.6
Qu     113505 E=     -398.5501044973 steps=  429 RMS= 0.80591E-03 Markov E=    -399.8688771     t=   455673.0
Qu     113506 E=     -397.5826086611 steps=  645 RMS= 0.97033E-03 Markov E=    -399.8688771     t=   455675.5
Qu     113507 E=     -388.2523041566 steps=  655 RMS= 0.67450E-03 Markov E=    -399.8688771     t=   455678.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113508  did not converge
Qu     113508 E=  1015987.0894494860 steps= 7977 RMS= 0.39082E-02 Markov E=    -399.8688771     t=   455723.1
Qu     113509 E=     -382.0508062171 steps=  650 RMS= 0.71029E-03 Markov E=    -399.8688771     t=   455725.7
Qu     113510 E=     -396.3944848686 steps=  756 RMS= 0.74299E-03 Markov E=    -399.8688771     t=   455728.9
Qu     113511 E=     -399.8688896677 steps=  336 RMS= 0.94657E-03 Markov E=    -399.8688771     t=   455729.8
Qu     113512 E=     -393.3183651910 steps=  851 RMS= 0.59505E-03 Markov E=    -399.8688897     t=   455733.5
Qu     113513 E=     -398.4591192313 steps=  411 RMS= 0.93037E-03 Markov E=    -399.8688897     t=   455734.8
Qu     113514 E=     -391.1812902479 steps=  672 RMS= 0.99934E-03 Markov E=    -399.8688897     t=   455737.5
Qu     113515 E=     -399.0485585044 steps=  508 RMS= 0.92274E-03 Markov E=    -399.8688897     t=   455739.3
Qu     113516 E=     -399.0485477452 steps=  332 RMS= 0.94288E-03 Markov E=    -399.0485585     t=   455740.2
Qu     113517 E=     -399.0485530227 steps=  297 RMS= 0.93746E-03 Markov E=    -399.0485477     t=   455741.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113518  did not converge
Qu     113518 E=   415037.5242701379 steps= 7168 RMS= 0.29042E-02 Markov E=    -399.0485530     t=   455781.2
Qu     113519 E=     -387.7330689832 steps=  545 RMS= 0.96328E-03 Markov E=    -399.0485530     t=   455783.1
Qu     113520 E=     -389.9693290876 steps=  744 RMS= 0.41042E-03 Markov E=    -399.0485530     t=   455786.2
Qu     113521 E=     -390.7452119734 steps=  844 RMS= 0.83745E-03 Markov E=    -399.0485530     t=   455789.9
Qu     113522 E=     -399.0485654281 steps=  595 RMS= 0.90075E-03 Markov E=    -399.0485530     t=   455792.2
Qu     113523 E=     -399.0069216620 steps=  328 RMS= 0.93729E-03 Markov E=    -399.0485654     t=   455793.1
Qu     113524 E=     -387.7705613649 steps=  505 RMS= 0.92227E-03 Markov E=    -399.0485654     t=   455794.8
WARNING - Quench  113525  did not converge
Qu     113525 E=  1068577.9237170180 steps=10000 RMS=  2.4091     Markov E=    -399.0485654     t=   455851.2
Qu     113526 E=     -397.2575562307 steps=  495 RMS= 0.99055E-03 Markov E=    -399.0485654     t=   455853.0
Qu     113527 E=     -391.6419033875 steps=  448 RMS= 0.85741E-03 Markov E=    -397.2575562     t=   455854.5
Qu     113528 E=     -385.0924713241 steps=  553 RMS= 0.89140E-03 Markov E=    -397.2575562     t=   455856.5
Qu     113529 E=     3259.6117964229 steps=  785 RMS= 0.94891E-03 Markov E=    -397.2575562     t=   455859.9
Qu     113530 E=     -399.0485486398 steps=  629 RMS= 0.87302E-03 Markov E=    -397.2575562     t=   455862.3
Qu     113531 E=     -399.0485535909 steps=  377 RMS= 0.93361E-03 Markov E=    -399.0485486     t=   455863.5
Qu     113532 E=     -389.5539112776 steps=  586 RMS= 0.88949E-03 Markov E=    -399.0485536     t=   455865.7
Qu     113533 E=     -395.5529653066 steps=  543 RMS= 0.87200E-03 Markov E=    -399.0485536     t=   455867.6
Qu     113534 E=     -395.7193416383 steps=  642 RMS= 0.96676E-03 Markov E=    -399.0485536     t=   455870.1
Qu     113535 E=     -399.0485564534 steps=  653 RMS= 0.89380E-03 Markov E=    -399.0485536     t=   455872.7
Qu     113536 E=     -398.3146953033 steps=  397 RMS= 0.85088E-03 Markov E=    -399.0485565     t=   455873.9
Qu     113537 E=     -399.0485101273 steps=  401 RMS= 0.96686E-03 Markov E=    -399.0485565     t=   455875.2
Qu     113538 E=     -386.9738243563 steps=  641 RMS= 0.75655E-03 Markov E=    -399.0485101     t=   455877.6
Qu     113539 E=     -399.0485514220 steps=  394 RMS= 0.99661E-03 Markov E=    -399.0485101     t=   455878.8
Qu     113540 E=     -399.0485685853 steps=  430 RMS= 0.76700E-03 Markov E=    -399.0485514     t=   455880.2
Qu     113541 E=     -397.2575522189 steps=  625 RMS= 0.82561E-03 Markov E=    -399.0485686     t=   455882.6
Qu     113542 E=     -398.3147587863 steps=  552 RMS= 0.96595E-03 Markov E=    -399.0485686     t=   455884.5
Qu     113543 E=     -395.4402370932 steps=  678 RMS= 0.98477E-03 Markov E=    -399.0485686     t=   455887.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113544  did not converge
Qu     113544 E=   415039.3797993131 steps= 9737 RMS= 0.72970E-02 Markov E=    -399.0485686     t=   455941.0
Qu     113545 E=     -396.8064302792 steps=  471 RMS= 0.90403E-03 Markov E=    -399.0485686     t=   455942.5
Qu     113546 E=     -399.0485553006 steps=  348 RMS= 0.75372E-03 Markov E=    -399.0485686     t=   455943.5
Qu     113547 E=     -391.7700976482 steps=  705 RMS= 0.95339E-03 Markov E=    -399.0485553     t=   455946.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113548  did not converge
Qu     113548 E=   552107.3659881658 steps= 5376 RMS= 0.76220E-02 Markov E=    -399.0485553     t=   455976.6
Qu     113549 E=     -397.2935640354 steps=  705 RMS= 0.85903E-03 Markov E=    -399.0485553     t=   455979.4
Qu     113550 E=     -399.2156100558 steps=  684 RMS= 0.85662E-03 Markov E=    -399.0485553     t=   455982.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     113551 E=     -398.2798713494 steps=  380 RMS= 0.93198E-03 Markov E=    -399.2156101     t=   455983.3
Qu     113552 E=     -390.9412052095 steps=  537 RMS= 0.81415E-03 Markov E=    -399.2156101     t=   455985.2
Qu     113553 E=     -386.6181645194 steps=  831 RMS= 0.96448E-03 Markov E=    -399.2156101     t=   455988.6
Qu     113554 E=     -399.2358102987 steps=  349 RMS= 0.91999E-03 Markov E=    -399.2156101     t=   455989.6
Qu     113555 E=     -388.9517082436 steps=  505 RMS= 0.88565E-03 Markov E=    -399.2358103     t=   455991.3
Qu     113556 E=     -388.2663229227 steps=  637 RMS= 0.84243E-03 Markov E=    -399.2358103     t=   455993.8
Qu     113557 E=     -399.9313828093 steps=  409 RMS= 0.85683E-03 Markov E=    -399.2358103     t=   455995.1
Qu     113558 E=     -396.9247621597 steps=  538 RMS= 0.89323E-03 Markov E=    -399.9313828     t=   455997.1
Qu     113559 E=     -399.9313674670 steps=  356 RMS= 0.99072E-03 Markov E=    -399.9313828     t=   455998.1
Qu     113560 E=     -372.3391232407 steps=  562 RMS= 0.94906E-03 Markov E=    -399.9313675     t=   456000.2
Qu     113561 E=     -383.9281046238 steps=  496 RMS= 0.94899E-03 Markov E=    -399.9313675     t=   456001.9
Qu     113562 E=     -380.5266522149 steps=  603 RMS= 0.91349E-03 Markov E=    -399.9313675     t=   456004.2
Qu     113563 E=     -385.0810260214 steps=  652 RMS= 0.98874E-03 Markov E=    -399.9313675     t=   456006.7
Qu     113564 E=     -395.1368663548 steps=  489 RMS= 0.97976E-03 Markov E=    -399.9313675     t=   456008.3
Qu     113565 E=     -392.9050029366 steps=  632 RMS= 0.92309E-03 Markov E=    -399.9313675     t=   456010.8
Qu     113566 E=     -386.5812582773 steps=  669 RMS= 0.84875E-03 Markov E=    -399.9313675     t=   456013.5
Qu     113567 E=     -399.9313776006 steps=  371 RMS= 0.87364E-03 Markov E=    -399.9313675     t=   456014.6
Qu     113568 E=     -386.9319794472 steps=  715 RMS= 0.90435E-03 Markov E=    -399.9313776     t=   456017.5
Qu     113569 E=     -399.2358155275 steps=  401 RMS= 0.89595E-03 Markov E=    -399.9313776     t=   456018.7
Qu     113570 E=     -393.0964939862 steps=  555 RMS= 0.97607E-03 Markov E=    -399.9313776     t=   456020.7
Qu     113571 E=     -399.2358506794 steps=  553 RMS= 0.97133E-03 Markov E=    -399.9313776     t=   456022.8
Qu     113572 E=     -399.9313775367 steps=  393 RMS= 0.97129E-03 Markov E=    -399.9313776     t=   456024.0
Qu     113573 E=     -398.0303190332 steps=  478 RMS= 0.97171E-03 Markov E=    -399.9313775     t=   456025.6
Qu     113574 E=     -391.4182536932 steps=  475 RMS= 0.72814E-03 Markov E=    -399.9313775     t=   456027.2
Qu     113575 E=     -398.0302837881 steps=  327 RMS= 0.93287E-03 Markov E=    -399.9313775     t=   456028.1
Qu     113576 E=     -389.6199051691 steps=  671 RMS= 0.65968E-03 Markov E=    -399.9313775     t=   456030.7
Qu     113577 E=     -386.8896304210 steps=  835 RMS= 0.79365E-03 Markov E=    -399.9313775     t=   456034.1
Qu     113578 E=     -399.9313728332 steps=  307 RMS= 0.74290E-03 Markov E=    -399.9313775     t=   456034.9
Qu     113579 E=     -399.9313862402 steps=  389 RMS= 0.80253E-03 Markov E=    -399.9313728     t=   456036.1
Qu     113580 E=     -395.2262344298 steps=  501 RMS= 0.94968E-03 Markov E=    -399.9313862     t=   456037.9
Qu     113581 E=     -399.9313845117 steps=  580 RMS= 0.97474E-03 Markov E=    -399.9313862     t=   456040.1
Qu     113582 E=     -399.9313766779 steps=  353 RMS= 0.90250E-03 Markov E=    -399.9313845     t=   456041.1
Qu     113583 E=     -380.8167690293 steps=  989 RMS= 0.72342E-03 Markov E=    -399.9313767     t=   456045.5
Qu     113584 E=     -399.0485651725 steps=  567 RMS= 0.80670E-03 Markov E=    -399.9313767     t=   456047.6
Qu     113585 E=     -395.2453035327 steps=  596 RMS= 0.90131E-03 Markov E=    -399.0485652     t=   456049.9
Qu     113586 E=     -398.5401857223 steps=  335 RMS= 0.96851E-03 Markov E=    -399.0485652     t=   456050.9
Qu     113587 E=     -396.0292598384 steps=  518 RMS= 0.93457E-03 Markov E=    -398.5401857     t=   456052.7
Qu     113588 E=     -389.7704890527 steps=  520 RMS= 0.90895E-03 Markov E=    -398.5401857     t=   456054.6
Qu     113589 E=     2087.5214056117 steps=  433 RMS= 0.94375E-03 Markov E=    -398.5401857     t=   456056.0
Qu     113590 E=     -399.8388234867 steps=  503 RMS= 0.81690E-03 Markov E=    -398.5401857     t=   456057.8
Qu     113591 E=     -398.4222981433 steps=  617 RMS= 0.81481E-03 Markov E=    -399.8388235     t=   456060.1
Qu     113592 E=     -399.8388120757 steps=  356 RMS= 0.84585E-03 Markov E=    -399.8388235     t=   456061.2
Qu     113593 E=     -385.6306806420 steps=  508 RMS= 0.99664E-03 Markov E=    -399.8388121     t=   456062.9
Qu     113594 E=     -396.7402514136 steps=  594 RMS= 0.96279E-03 Markov E=    -399.8388121     t=   456065.2
Qu     113595 E=     -387.7209185153 steps=  478 RMS= 0.85726E-03 Markov E=    -399.8388121     t=   456066.7
Qu     113596 E=     -393.3157625279 steps=  597 RMS= 0.95144E-03 Markov E=    -399.8388121     t=   456069.0
Qu     113597 E=     -392.9524160471 steps=  807 RMS= 0.89999E-03 Markov E=    -399.8388121     t=   456072.3
Qu     113598 E=   146690.4136049913 steps= 3829 RMS= 0.54133E-03 Markov E=    -399.8388121     t=   456093.4
Qu     113599 E=     -398.5401983148 steps=  320 RMS= 0.89410E-03 Markov E=    -399.8388121     t=   456094.2
Qu     113600 E=     -399.8388102904 steps=  390 RMS= 0.89266E-03 Markov E=    -398.5401983     t=   456095.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     113601 E=     -390.5881223692 steps=  749 RMS= 0.83326E-03 Markov E=    -399.8388103     t=   456098.5
Qu     113602 E=     -397.3172991764 steps=  554 RMS= 0.80956E-03 Markov E=    -399.8388103     t=   456100.6
Qu     113603 E=     -398.5401914105 steps=  415 RMS= 0.94239E-03 Markov E=    -399.8388103     t=   456101.9
Qu     113604 E=     -398.3146897473 steps=  435 RMS= 0.91800E-03 Markov E=    -399.8388103     t=   456103.3
Qu     113605 E=     -395.7159906406 steps=  545 RMS= 0.98635E-03 Markov E=    -399.8388103     t=   456105.3
Qu     113606 E=     -398.5402128126 steps=  363 RMS= 0.87336E-03 Markov E=    -399.8388103     t=   456106.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113607  did not converge
Qu     113607 E=   415040.8054467023 steps= 5945 RMS= 0.63085E-02 Markov E=    -398.5402128     t=   456139.0
Qu     113608 E=     -396.9210859041 steps=  508 RMS= 0.86146E-03 Markov E=    -398.5402128     t=   456140.8
Qu     113609 E=     -389.3866015549 steps=  457 RMS= 0.99092E-03 Markov E=    -396.9210859     t=   456142.3
Qu     113610 E=     -390.4271716263 steps=  587 RMS= 0.64069E-03 Markov E=    -396.9210859     t=   456144.4
Qu     113611 E=     -397.0068789506 steps=  354 RMS= 0.99597E-03 Markov E=    -396.9210859     t=   456145.4
Qu     113612 E=     -398.9468027384 steps=  518 RMS= 0.93732E-03 Markov E=    -397.0068790     t=   456147.2
Qu     113613 E=     -396.9210866488 steps=  442 RMS= 0.82655E-03 Markov E=    -398.9468027     t=   456148.6
Qu     113614 E=     -396.4008065549 steps=  471 RMS= 0.97151E-03 Markov E=    -398.9468027     t=   456150.2
Qu     113615 E=     -390.1943831558 steps=  399 RMS= 0.92905E-03 Markov E=    -396.4008066     t=   456151.3
Qu     113616 E=     -387.4732224559 steps=  740 RMS= 0.83905E-03 Markov E=    -396.4008066     t=   456154.3
Qu     113617 E=     -396.4080256462 steps=  732 RMS= 0.85189E-03 Markov E=    -396.4008066     t=   456157.2
Qu     113618 E=     -390.6546368759 steps=  586 RMS= 0.88354E-03 Markov E=    -396.4080256     t=   456159.4
Qu     113619 E=     -396.1596173486 steps=  617 RMS= 0.85305E-03 Markov E=    -396.4080256     t=   456161.8
WARNING - Quench  113620  did not converge
Qu     113620 E=   406325.3085026765 steps=10000 RMS= 0.58633     Markov E=    -396.4080256     t=   456216.2
Qu     113621 E=     -396.4008555413 steps=  545 RMS= 0.87312E-03 Markov E=    -396.4080256     t=   456218.1
Qu     113622 E=     -391.5950924749 steps=  707 RMS= 0.86638E-03 Markov E=    -396.4008555     t=   456220.9
Qu     113623 E=     -390.2152267967 steps=  447 RMS= 0.69224E-03 Markov E=    -391.5950925     t=   456222.2
Qu     113624 E=     -392.0157773573 steps=  743 RMS= 0.80903E-03 Markov E=    -391.5950925     t=   456225.3
Qu     113625 E=     -393.5516015828 steps=  521 RMS= 0.79096E-03 Markov E=    -392.0157774     t=   456227.1
Qu     113626 E=     -395.5277419367 steps=  783 RMS= 0.71346E-03 Markov E=    -393.5516016     t=   456230.3
Qu     113627 E=     -383.5672570580 steps=  784 RMS= 0.86979E-03 Markov E=    -395.5277419     t=   456233.3
Qu     113628 E=     -395.5277239275 steps=  386 RMS= 0.86078E-03 Markov E=    -395.5277419     t=   456234.5
Qu     113629 E=     -394.3618713684 steps=  402 RMS= 0.96188E-03 Markov E=    -395.5277239     t=   456235.7
Qu     113630 E=     -387.2683601683 steps=  548 RMS= 0.85408E-03 Markov E=    -395.5277239     t=   456237.7
Qu     113631 E=     -387.7386439494 steps=  443 RMS= 0.99628E-03 Markov E=    -395.5277239     t=   456239.1
Qu     113632 E=     -395.5277244198 steps=  349 RMS= 0.82975E-03 Markov E=    -395.5277239     t=   456240.1
Qu     113633 E=     -395.5276975488 steps=  379 RMS= 0.93083E-03 Markov E=    -395.5277244     t=   456241.2
Qu     113634 E=     -394.0461252271 steps=  496 RMS= 0.87100E-03 Markov E=    -395.5276975     t=   456242.9
Qu     113635 E=     -393.9376105098 steps=  601 RMS= 0.79754E-03 Markov E=    -394.0461252     t=   456245.2
Qu     113636 E=     -395.3551342322 steps=  568 RMS= 0.99714E-03 Markov E=    -393.9376105     t=   456247.3
Qu     113637 E=     -393.8516380010 steps=  400 RMS= 0.87462E-03 Markov E=    -395.3551342     t=   456248.5
Qu     113638 E=     -393.8516413228 steps=  558 RMS= 0.77239E-03 Markov E=    -395.3551342     t=   456250.5
Qu     113639 E=     -397.1354142914 steps=  473 RMS= 0.80602E-03 Markov E=    -395.3551342     t=   456252.1
Qu     113640 E=     -392.6604809597 steps=  335 RMS= 0.98749E-03 Markov E=    -397.1354143     t=   456253.0
Qu     113641 E=     -397.1352764851 steps=  326 RMS= 0.91934E-03 Markov E=    -397.1354143     t=   456253.9
Qu     113642 E=     -382.9451736427 steps=  755 RMS= 0.93633E-03 Markov E=    -397.1352765     t=   456257.0
Qu     113643 E=     -395.1130266456 steps=  356 RMS= 0.97864E-03 Markov E=    -397.1352765     t=   456258.1
Qu     113644 E=     -391.4931513768 steps=  340 RMS= 0.85979E-03 Markov E=    -397.1352765     t=   456259.0
Qu     113645 E=     -386.0437371460 steps=  866 RMS= 0.48347E-03 Markov E=    -397.1352765     t=   456262.6
Qu     113646 E=     -390.7694549531 steps=  537 RMS= 0.97752E-03 Markov E=    -397.1352765     t=   456264.6
Qu     113647 E=     -392.7589107552 steps=  541 RMS= 0.87972E-03 Markov E=    -397.1352765     t=   456266.5
Qu     113648 E=     -365.9770240962 steps=  911 RMS= 0.60307E-03 Markov E=    -397.1352765     t=   456270.6
Qu     113649 E=     -395.9490285233 steps=  391 RMS= 0.98278E-03 Markov E=    -397.1352765     t=   456271.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113650  did not converge
Qu     113650 E=  1752606.8166743750 steps= 7706 RMS= 0.49983E-02 Markov E=    -397.1352765     t=   456315.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     113651 E=     -397.1352435988 steps=  289 RMS= 0.98118E-03 Markov E=    -397.1352765     t=   456315.9
Qu     113652 E=     -395.1130333413 steps=  360 RMS= 0.98918E-03 Markov E=    -397.1352436     t=   456317.0
Qu     113653 E=     -376.8394529624 steps=  695 RMS= 0.95867E-03 Markov E=    -395.1130333     t=   456319.5
Qu     113654 E=     -397.1352754410 steps=  567 RMS= 0.91285E-03 Markov E=    -395.1130333     t=   456321.6
Qu     113655 E=     -391.4644102538 steps=  413 RMS= 0.97314E-03 Markov E=    -397.1352754     t=   456322.9
Qu     113656 E=     -389.6709254195 steps=  733 RMS= 0.91196E-03 Markov E=    -397.1352754     t=   456325.9
Qu     113657 E=     -395.1130203325 steps=  294 RMS= 0.97398E-03 Markov E=    -397.1352754     t=   456326.6
Qu     113658 E=     -389.1332819105 steps=  573 RMS= 0.91934E-03 Markov E=    -397.1352754     t=   456328.7
Qu     113659 E=     -397.1352696938 steps=  299 RMS= 0.87225E-03 Markov E=    -397.1352754     t=   456329.5
Qu     113660 E=     -386.1819964572 steps=  682 RMS= 0.95079E-03 Markov E=    -397.1352697     t=   456332.1
Qu     113661 E=     -397.1352450698 steps=  298 RMS= 0.99655E-03 Markov E=    -397.1352697     t=   456332.9
Qu     113662 E=     -390.6855524056 steps=  452 RMS= 0.87878E-03 Markov E=    -397.1352451     t=   456334.3
Qu     113663 E=     -388.1175090708 steps=  935 RMS= 0.81287E-03 Markov E=    -397.1352451     t=   456338.5
Qu     113664 E=     -395.1130210687 steps=  450 RMS= 0.78483E-03 Markov E=    -397.1352451     t=   456339.9
Qu     113665 E=     -390.5604063325 steps=  609 RMS= 0.72513E-03 Markov E=    -397.1352451     t=   456342.2
Qu     113666 E=     -392.2040629162 steps=  506 RMS= 0.89206E-03 Markov E=    -397.1352451     t=   456344.0
Qu     113667 E=     -393.8649066412 steps=  465 RMS= 0.94628E-03 Markov E=    -397.1352451     t=   456345.5
Qu     113668 E=     -382.9243351687 steps=  944 RMS= 0.78548E-03 Markov E=    -397.1352451     t=   456349.7
Qu     113669 E=     -392.2040663632 steps=  495 RMS= 0.89804E-03 Markov E=    -397.1352451     t=   456351.4
Qu     113670 E=     -394.7121258580 steps=  505 RMS= 0.90059E-03 Markov E=    -397.1352451     t=   456353.2
Qu     113671 E=     -397.1352809836 steps=  393 RMS= 0.98803E-03 Markov E=    -397.1352451     t=   456354.4
Qu     113672 E=     -393.8266915241 steps=  454 RMS= 0.88358E-03 Markov E=    -397.1352810     t=   456355.9
Qu     113673 E=     -389.7028403760 steps=  514 RMS= 0.81993E-03 Markov E=    -397.1352810     t=   456357.7
Qu     113674 E=     -382.6111286931 steps=  715 RMS= 0.99294E-03 Markov E=    -397.1352810     t=   456360.7
Qu     113675 E=     -386.6581939228 steps=  558 RMS= 0.99090E-03 Markov E=    -397.1352810     t=   456362.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113676  did not converge
Qu     113676 E=  1020783.4782568320 steps= 9411 RMS= 0.11356E-01 Markov E=    -397.1352810     t=   456415.4
Qu     113677 E=     -387.1397922397 steps=  682 RMS= 0.77064E-03 Markov E=    -397.1352810     t=   456418.1
Qu     113678 E=     -388.0300422685 steps=  715 RMS= 0.71618E-03 Markov E=    -397.1352810     t=   456420.9
Qu     113679 E=     -388.5221277852 steps=  635 RMS= 0.97251E-03 Markov E=    -397.1352810     t=   456423.3
Qu     113680 E=     -389.1472687445 steps=  641 RMS= 0.95272E-03 Markov E=    -397.1352810     t=   456425.8
Qu     113681 E=     -390.3195265323 steps=  750 RMS= 0.77004E-03 Markov E=    -397.1352810     t=   456428.9
Qu     113682 E=     -393.2182396411 steps=  405 RMS= 0.86542E-03 Markov E=    -397.1352810     t=   456430.2
Qu     113683 E=     -395.1130277504 steps=  660 RMS= 0.89517E-03 Markov E=    -397.1352810     t=   456432.8
Qu     113684 E=     -390.6254141105 steps=  508 RMS= 0.75629E-03 Markov E=    -397.1352810     t=   456434.6
Qu     113685 E=     -390.3274502731 steps=  427 RMS= 0.95793E-03 Markov E=    -390.6254141     t=   456435.9
Qu     113686 E=     -389.6779273864 steps=  681 RMS= 0.81684E-03 Markov E=    -390.6254141     t=   456438.6
Qu     113687 E=     -390.6254232834 steps=  435 RMS= 0.96180E-03 Markov E=    -390.6254141     t=   456439.9
Qu     113688 E=     -381.1751061304 steps=  688 RMS= 0.90348E-03 Markov E=    -390.6254233     t=   456442.6
Qu     113689 E=     -390.6254303014 steps=  466 RMS= 0.74395E-03 Markov E=    -390.6254233     t=   456444.2
Qu     113690 E=     -388.9162713707 steps=  406 RMS= 0.87120E-03 Markov E=    -390.6254303     t=   456445.4
Qu     113691 E=     -391.5170802056 steps=  776 RMS= 0.61378E-03 Markov E=    -390.6254303     t=   456448.5
Qu     113692 E=     -391.5170736284 steps=  476 RMS= 0.98159E-03 Markov E=    -391.5170802     t=   456450.1
Qu     113693 E=     -391.5170739717 steps=  544 RMS= 0.78422E-03 Markov E=    -391.5170736     t=   456452.0
Qu     113694 E=     -389.1884109558 steps=  742 RMS= 0.95238E-03 Markov E=    -391.5170740     t=   456454.9
Qu     113695 E=     -389.1884773945 steps=  539 RMS= 0.93397E-03 Markov E=    -389.1884110     t=   456456.8
Qu     113696 E=     -393.1745754410 steps=  413 RMS= 0.64377E-03 Markov E=    -389.1884774     t=   456458.0
Qu     113697 E=     -387.1181810166 steps=  894 RMS= 0.57785E-03 Markov E=    -393.1745754     t=   456461.8
Qu     113698 E=     -393.1351327646 steps=  427 RMS= 0.92445E-03 Markov E=    -393.1745754     t=   456463.0
Qu     113699 E=     -393.1729168762 steps=  474 RMS= 0.87433E-03 Markov E=    -393.1351328     t=   456464.6
Qu     113700 E=     -392.8785818367 steps=  453 RMS= 0.88763E-03 Markov E=    -393.1729169     t=   456466.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     113701 E=     -392.7478084268 steps=  804 RMS= 0.99890E-03 Markov E=    -392.8785818     t=   456469.4
Qu     113702 E=     -382.8478886876 steps=  566 RMS= 0.65421E-03 Markov E=    -392.7478084     t=   456471.4
Qu     113703 E=     -394.7695772555 steps=  391 RMS= 0.94177E-03 Markov E=    -392.7478084     t=   456472.5
Qu     113704 E=     -382.5860301593 steps=  659 RMS= 0.76137E-03 Markov E=    -394.7695773     t=   456475.0
Qu     113705 E=     -394.7696054343 steps=  510 RMS= 0.97916E-03 Markov E=    -394.7695773     t=   456476.8
Qu     113706 E=     -394.8737671841 steps=  749 RMS= 0.77171E-03 Markov E=    -394.7696054     t=   456479.9
Qu     113707 E=     -388.7259840543 steps=  875 RMS= 0.86973E-03 Markov E=    -394.8737672     t=   456483.6
Qu     113708 E=     -386.4859013928 steps=  597 RMS= 0.98028E-03 Markov E=    -394.8737672     t=   456485.8
Qu     113709 E=     -394.8737253800 steps=  351 RMS= 0.96860E-03 Markov E=    -394.8737672     t=   456486.8
Qu     113710 E=     -388.5440452561 steps=  713 RMS= 0.87401E-03 Markov E=    -394.8737254     t=   456489.6
Qu     113711 E=     -394.7531073046 steps=  407 RMS= 0.83027E-03 Markov E=    -394.8737254     t=   456490.8
Qu     113712 E=     -393.3703150331 steps=  394 RMS= 0.80791E-03 Markov E=    -394.7531073     t=   456492.0
Qu     113713 E=     -393.3702864267 steps=  359 RMS= 0.87927E-03 Markov E=    -393.3703150     t=   456493.0
Qu     113714 E=     -393.3702951252 steps=  377 RMS= 0.91263E-03 Markov E=    -393.3702864     t=   456494.2
Qu     113715 E=     -393.4724148052 steps=  596 RMS= 0.66059E-03 Markov E=    -393.3702951     t=   456496.4
Qu     113716 E=     -386.5226003919 steps=  709 RMS= 0.82433E-03 Markov E=    -393.4724148     t=   456499.1
Qu     113717 E=     -395.7853266412 steps=  498 RMS= 0.99763E-03 Markov E=    -393.4724148     t=   456500.9
Qu     113718 E=     -401.2604131679 steps=  771 RMS= 0.84420E-03 Markov E=    -395.7853266     t=   456504.1
Qu     113719 E=     -400.1962102687 steps=  501 RMS= 0.76329E-03 Markov E=    -401.2604132     t=   456505.9
Qu     113720 E=     -391.5521322068 steps=  856 RMS= 0.82317E-03 Markov E=    -400.1962103     t=   456509.5
Qu     113721 E=     -400.1962122156 steps=  431 RMS= 0.79926E-03 Markov E=    -400.1962103     t=   456510.9
Qu     113722 E=     -399.5765092311 steps=  496 RMS= 0.93714E-03 Markov E=    -400.1962122     t=   456512.6
Qu     113723 E=     -399.5765083610 steps=  845 RMS= 0.89513E-03 Markov E=    -399.5765092     t=   456516.3
Qu     113724 E=     -379.3518987752 steps=  783 RMS= 0.63214E-03 Markov E=    -399.5765084     t=   456519.6
Qu     113725 E=     -382.7823756406 steps= 1238 RMS= 0.99538E-03 Markov E=    -399.5765084     t=   456525.2
Qu     113726 E=     -399.1046922721 steps=  452 RMS= 0.98824E-03 Markov E=    -399.5765084     t=   456526.7
Qu     113727 E=     -391.7063573302 steps=  535 RMS= 0.97196E-03 Markov E=    -399.1046923     t=   456528.5
Qu     113728 E=     -401.2604085226 steps=  811 RMS= 0.81325E-03 Markov E=    -399.1046923     t=   456531.9
Qu     113729 E=     -386.2776947786 steps=  700 RMS= 0.78773E-03 Markov E=    -401.2604085     t=   456534.8
Qu     113730 E=     -389.6289443379 steps=  699 RMS= 0.68512E-03 Markov E=    -401.2604085     t=   456537.5
Qu     113731 E=     -393.4442462542 steps=  713 RMS= 0.85698E-03 Markov E=    -401.2604085     t=   456540.4
Qu     113732 E=     -400.1962179628 steps=  509 RMS= 0.87296E-03 Markov E=    -401.2604085     t=   456542.2
Qu     113733 E=     -394.3946648702 steps=  660 RMS= 0.82637E-03 Markov E=    -401.2604085     t=   456544.8
Qu     113734 E=     -397.0012046392 steps=  618 RMS= 0.99574E-03 Markov E=    -401.2604085     t=   456547.2
Qu     113735 E=     -396.8279616901 steps=  461 RMS= 0.98080E-03 Markov E=    -401.2604085     t=   456548.8
Qu     113736 E=     -394.2886832553 steps=  604 RMS= 0.97226E-03 Markov E=    -401.2604085     t=   456551.0
Qu     113737 E=     -400.1961855030 steps=  489 RMS= 0.82685E-03 Markov E=    -401.2604085     t=   456552.7
Qu     113738 E=     3317.0001150044 steps=  656 RMS= 0.97534E-03 Markov E=    -400.1961855     t=   456555.4
Qu     113739 E=     -390.1887114742 steps=  763 RMS= 0.92794E-03 Markov E=    -400.1961855     t=   456558.5
Qu     113740 E=     -395.3988465385 steps=  632 RMS= 0.81413E-03 Markov E=    -400.1961855     t=   456561.0
WARNING - Quench  113741  did not converge
Qu     113741 E=  1459123.0072246260 steps=10000 RMS=  3.4168     Markov E=    -400.1961855     t=   456615.9
Qu     113742 E=     -398.7707167343 steps=  831 RMS= 0.61518E-03 Markov E=    -400.1961855     t=   456619.5
Qu     113743 E=     -400.1962022186 steps=  372 RMS= 0.87354E-03 Markov E=    -400.1961855     t=   456620.6
Qu     113744 E=     -384.2828046653 steps= 1083 RMS= 0.95245E-03 Markov E=    -400.1962022     t=   456625.6
Qu     113745 E=     -401.2610897415 steps=  704 RMS= 0.77732E-03 Markov E=    -400.1962022     t=   456628.5
Qu     113746 E=     -392.5266103539 steps=  566 RMS= 0.98586E-03 Markov E=    -401.2610897     t=   456630.6
Qu     113747 E=     -388.3680072060 steps=  487 RMS= 0.98968E-03 Markov E=    -401.2610897     t=   456632.2
Qu     113748 E=     -390.2738325592 steps=  532 RMS= 0.82564E-03 Markov E=    -401.2610897     t=   456634.1
Qu     113749 E=     -399.9425308563 steps=  349 RMS= 0.93752E-03 Markov E=    -401.2610897     t=   456635.1
Qu     113750 E=     -394.6954349178 steps=  684 RMS= 0.77377E-03 Markov E=    -401.2610897     t=   456637.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     113751 E=     -390.9104440305 steps=  408 RMS= 0.93105E-03 Markov E=    -401.2610897     t=   456639.0
Qu     113752 E=     -400.4261054196 steps=  526 RMS= 0.99864E-03 Markov E=    -401.2610897     t=   456640.9
Qu     113753 E=     -389.4698164386 steps=  872 RMS= 0.48675E-03 Markov E=    -400.4261054     t=   456644.6
Qu     113754 E=     -389.4629630637 steps=  561 RMS= 0.71500E-03 Markov E=    -400.4261054     t=   456646.7
Qu     113755 E=     -374.9535730092 steps=  628 RMS= 0.91799E-03 Markov E=    -400.4261054     t=   456649.1
Qu     113756 E=     -385.6099416499 steps=  769 RMS= 0.94570E-03 Markov E=    -400.4261054     t=   456652.2
WARNING - Quench  113757  did not converge
Qu     113757 E=  2748833.9758957980 steps=10000 RMS=  7.6721     Markov E=    -400.4261054     t=   456708.6
Qu     113758 E=     -395.4912956083 steps=  445 RMS= 0.97439E-03 Markov E=    -400.4261054     t=   456710.0
Qu     113759 E=     -402.0829848603 steps=  337 RMS= 0.98675E-03 Markov E=    -400.4261054     t=   456710.9
Qu     113760 E=     -400.3321784609 steps=  377 RMS= 0.81744E-03 Markov E=    -402.0829849     t=   456712.0
Qu     113761 E=     -400.3321557839 steps=  357 RMS= 0.93427E-03 Markov E=    -400.3321785     t=   456713.1
Qu     113762 E=     -401.4469062831 steps=  493 RMS= 0.94583E-03 Markov E=    -400.3321558     t=   456714.8
Qu     113763 E=     -397.9770530809 steps=  761 RMS= 0.98777E-03 Markov E=    -401.4469063     t=   456717.9
Qu     113764 E=     -393.0513186788 steps=  719 RMS= 0.98299E-03 Markov E=    -401.4469063     t=   456720.9
Qu     113765 E=     -386.5579010597 steps=  591 RMS= 0.87475E-03 Markov E=    -401.4469063     t=   456723.1
Qu     113766 E=     -402.0830037521 steps=  387 RMS= 0.94689E-03 Markov E=    -401.4469063     t=   456724.2
Qu     113767 E=     -396.2913434555 steps=  647 RMS= 0.89044E-03 Markov E=    -402.0830038     t=   456726.7
Qu     113768 E=     -399.2846657504 steps=  454 RMS= 0.96642E-03 Markov E=    -402.0830038     t=   456728.2
Qu     113769 E=     -400.2835710587 steps=  356 RMS= 0.98729E-03 Markov E=    -402.0830038     t=   456729.2
Qu     113770 E=     -401.4470152742 steps=  571 RMS= 0.94933E-03 Markov E=    -402.0830038     t=   456731.3
Qu     113771 E=     -393.0067704282 steps=  769 RMS= 0.99025E-03 Markov E=    -402.0830038     t=   456734.5
Qu     113772 E=     -402.0830304369 steps=  386 RMS= 0.90297E-03 Markov E=    -402.0830038     t=   456735.6
Qu     113773 E=     -396.1140532942 steps=  676 RMS= 0.71799E-03 Markov E=    -402.0830304     t=   456738.3
Qu     113774 E=     -401.4356519121 steps=  496 RMS= 0.86991E-03 Markov E=    -402.0830304     t=   456740.0
Qu     113775 E=     -387.6435147173 steps=  814 RMS= 0.98886E-03 Markov E=    -402.0830304     t=   456743.4
Qu     113776 E=     -402.0830102024 steps=  546 RMS= 0.80694E-03 Markov E=    -402.0830304     t=   456745.4
Qu     113777 E=     -391.1351226864 steps=  706 RMS= 0.57316E-03 Markov E=    -402.0830102     t=   456748.2
Qu     113778 E=     -387.0965889734 steps=  489 RMS= 0.69135E-03 Markov E=    -402.0830102     t=   456749.8
Qu     113779 E=     -379.3194932274 steps=  799 RMS= 0.93473E-03 Markov E=    -402.0830102     t=   456753.2
Qu     113780 E=     -382.1071433656 steps=  496 RMS= 0.93750E-03 Markov E=    -402.0830102     t=   456754.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113781  did not converge
Qu     113781 E=     -379.1203279694 steps=  992 RMS= 0.29839     Markov E=    -402.0830102     t=   456759.3
Qu     113782 E=     -402.0830269919 steps=  413 RMS= 0.75972E-03 Markov E=    -402.0830102     t=   456760.6
Qu     113783 E=     3269.5506436057 steps=  711 RMS= 0.75514E-03 Markov E=    -402.0830270     t=   456763.5
Qu     113784 E=     -393.0513888464 steps=  481 RMS= 0.89911E-03 Markov E=    -402.0830270     t=   456765.1
Qu     113785 E=     -396.7853291507 steps=  663 RMS= 0.96785E-03 Markov E=    -402.0830270     t=   456767.7
Qu     113786 E=     3314.4187498061 steps=  654 RMS= 0.90191E-03 Markov E=    -402.0830270     t=   456770.2
Qu     113787 E=     -402.0830342518 steps=  429 RMS= 0.98464E-03 Markov E=    -402.0830270     t=   456771.5
Qu     113788 E=     -402.0830369040 steps=  447 RMS= 0.84426E-03 Markov E=    -402.0830343     t=   456773.0
Qu     113789 E=     -402.0830304179 steps=  495 RMS= 0.95792E-03 Markov E=    -402.0830369     t=   456774.7
Qu     113790 E=     -385.9280979188 steps=  727 RMS= 0.81192E-03 Markov E=    -402.0830304     t=   456777.6
Qu     113791 E=     -399.2190353215 steps=  483 RMS= 0.93311E-03 Markov E=    -402.0830304     t=   456779.3
Qu     113792 E=     -394.6994322926 steps=  420 RMS= 0.95904E-03 Markov E=    -399.2190353     t=   456780.6
Qu     113793 E=     -374.7799544086 steps=  679 RMS= 0.83418E-03 Markov E=    -399.2190353     t=   456783.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113794  did not converge
Qu     113794 E=   603165.9634879678 steps= 8779 RMS= 0.42437E-02 Markov E=    -399.2190353     t=   456831.6
Qu     113795 E=     -394.1562901849 steps=  471 RMS= 0.92164E-03 Markov E=    -399.2190353     t=   456833.2
Qu     113796 E=     -376.5913292088 steps=  586 RMS= 0.97504E-03 Markov E=    -399.2190353     t=   456835.4
Qu     113797 E=     -380.6256423348 steps=  479 RMS= 0.90283E-03 Markov E=    -399.2190353     t=   456837.0
Qu     113798 E=     -378.1642843695 steps=  590 RMS= 0.96894E-03 Markov E=    -399.2190353     t=   456839.2
Qu     113799 E=     -399.2190047765 steps=  406 RMS= 0.95740E-03 Markov E=    -399.2190353     t=   456840.4
Qu     113800 E=     -393.0686816132 steps=  589 RMS= 0.69405E-03 Markov E=    -399.2190048     t=   456842.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     113801 E=     -399.3028450531 steps=  567 RMS= 0.95948E-03 Markov E=    -399.2190048     t=   456844.8
Qu     113802 E=     -392.8699293053 steps=  564 RMS= 0.92384E-03 Markov E=    -399.3028451     t=   456846.9
Qu     113803 E=     -389.6164116471 steps=  647 RMS= 0.89593E-03 Markov E=    -399.3028451     t=   456849.4
Qu     113804 E=     -399.2190393387 steps=  460 RMS= 0.81743E-03 Markov E=    -399.3028451     t=   456850.9
Qu     113805 E=     -377.2807709779 steps=  822 RMS= 0.75869E-03 Markov E=    -399.2190393     t=   456854.3
Qu     113806 E=     -401.6212838238 steps=  436 RMS= 0.97763E-03 Markov E=    -399.2190393     t=   456855.7
Qu     113807 E=     -386.2552890055 steps=  547 RMS= 0.96669E-03 Markov E=    -401.6212838     t=   456857.6
Qu     113808 E=     -399.9483642450 steps=  393 RMS= 0.95288E-03 Markov E=    -401.6212838     t=   456858.8
Qu     113809 E=     -395.6802979202 steps=  716 RMS= 0.71613E-03 Markov E=    -399.9483642     t=   456861.7
Qu     113810 E=     -391.3300369138 steps=  666 RMS= 0.85933E-03 Markov E=    -399.9483642     t=   456864.3
Qu     113811 E=     -399.9483803783 steps=  470 RMS= 0.74927E-03 Markov E=    -399.9483642     t=   456865.9
Qu     113812 E=     -379.7019830647 steps=  754 RMS= 0.67652E-03 Markov E=    -399.9483804     t=   456869.0
Qu     113813 E=     -393.6608913878 steps=  783 RMS= 0.52346E-03 Markov E=    -399.9483804     t=   456872.3
Qu     113814 E=     -391.0122973439 steps=  472 RMS= 0.99605E-03 Markov E=    -399.9483804     t=   456873.9
Qu     113815 E=     -398.1918801279 steps=  463 RMS= 0.98783E-03 Markov E=    -399.9483804     t=   456875.4
Qu     113816 E=     -398.1918751230 steps=  358 RMS= 0.96266E-03 Markov E=    -398.1918801     t=   456876.5
Qu     113817 E=     -382.4673450888 steps=  741 RMS= 0.85626E-03 Markov E=    -398.1918751     t=   456879.5
Qu     113818 E=     -379.7731661521 steps=  724 RMS= 0.81119E-03 Markov E=    -398.1918751     t=   456882.5
Qu     113819 E=     -393.5339542968 steps=  620 RMS= 0.83970E-03 Markov E=    -398.1918751     t=   456884.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113820  did not converge
Qu     113820 E=  1166960.5180872870 steps= 8378 RMS= 0.68695E-02 Markov E=    -398.1918751     t=   456932.2
Qu     113821 E=     -398.1918620129 steps=  402 RMS= 0.91409E-03 Markov E=    -398.1918751     t=   456933.5
Qu     113822 E=     -398.1918871249 steps=  395 RMS= 0.69009E-03 Markov E=    -398.1918620     t=   456934.7
Qu     113823 E=     -399.9582361443 steps=  704 RMS= 0.85945E-03 Markov E=    -398.1918871     t=   456937.5
Qu     113824 E=     -399.1174338457 steps=  413 RMS= 0.72757E-03 Markov E=    -399.9582361     t=   456938.8
Qu     113825 E=     -397.3403956977 steps=  374 RMS= 0.81057E-03 Markov E=    -399.1174338     t=   456939.9
Qu     113826 E=     -382.8172798231 steps=  624 RMS= 0.79439E-03 Markov E=    -399.1174338     t=   456942.2
Qu     113827 E=     -395.9852116321 steps=  505 RMS= 0.77221E-03 Markov E=    -399.1174338     t=   456943.9
Qu     113828 E=     -383.4543463727 steps=  724 RMS= 0.77295E-03 Markov E=    -399.1174338     t=   456946.9
Qu     113829 E=     -401.2913922131 steps=  563 RMS= 0.76306E-03 Markov E=    -399.1174338     t=   456948.9
Qu     113830 E=     -389.5709399423 steps= 1077 RMS= 0.79334E-03 Markov E=    -401.2913922     t=   456953.9
Qu     113831 E=     -397.0592472001 steps=  444 RMS= 0.86570E-03 Markov E=    -401.2913922     t=   456955.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113832  did not converge
Qu     113832 E=  1025872.2820115300 steps= 6182 RMS= 0.98984E-01 Markov E=    -401.2913922     t=   456990.9
Qu     113833 E=     -401.2913749541 steps=  469 RMS= 0.83203E-03 Markov E=    -401.2913922     t=   456992.5
Qu     113834 E=     -390.3951949766 steps=  706 RMS= 0.97623E-03 Markov E=    -401.2913750     t=   456995.5
Qu     113835 E=     -399.2863031379 steps=  527 RMS= 0.99889E-03 Markov E=    -401.2913750     t=   456997.3
Qu     113836 E=     -398.7915437648 steps=  415 RMS= 0.78653E-03 Markov E=    -401.2913750     t=   456998.6
Qu     113837 E=     -388.6897668756 steps= 1021 RMS= 0.57906E-03 Markov E=    -401.2913750     t=   457003.4
Qu     113838 E=     -396.1181900634 steps=  311 RMS= 0.94253E-03 Markov E=    -401.2913750     t=   457004.2
Qu     113839 E=     -398.7915306613 steps=  397 RMS= 0.85667E-03 Markov E=    -401.2913750     t=   457005.4
Qu     113840 E=     -398.9004260592 steps=  378 RMS= 0.94720E-03 Markov E=    -398.7915307     t=   457006.5
Qu     113841 E=     -387.9080941046 steps=  563 RMS= 0.98641E-03 Markov E=    -398.9004261     t=   457008.5
Qu     113842 E=     -380.8176805933 steps=  704 RMS= 0.81850E-03 Markov E=    -398.9004261     t=   457011.2
Qu     113843 E=     -390.9996596244 steps=  874 RMS= 0.86013E-03 Markov E=    -398.9004261     t=   457015.0
Qu     113844 E=     -398.7915285860 steps=  432 RMS= 0.93480E-03 Markov E=    -398.9004261     t=   457016.3
Qu     113845 E=     -391.1709737554 steps=  689 RMS= 0.87209E-03 Markov E=    -398.7915286     t=   457019.1
Qu     113846 E=     -400.5215610845 steps=  745 RMS= 0.99294E-03 Markov E=    -398.7915286     t=   457022.1
Qu     113847 E=     -391.1358139046 steps=  512 RMS= 0.96988E-03 Markov E=    -400.5215611     t=   457023.9
Qu     113848 E=     -393.0863144417 steps=  739 RMS= 0.54845E-03 Markov E=    -400.5215611     t=   457026.9
Qu     113849 E=     -379.6131421498 steps=  693 RMS= 0.88205E-03 Markov E=    -400.5215611     t=   457029.4
Qu     113850 E=     -390.0541804349 steps=  706 RMS= 0.94568E-03 Markov E=    -400.5215611     t=   457032.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     113851 E=     -389.5742121004 steps=  891 RMS= 0.97574E-03 Markov E=    -400.5215611     t=   457036.0
WARNING - Quench  113852  did not converge
Qu     113852 E=   924606.4802710774 steps=10000 RMS=  3.7327     Markov E=    -400.5215611     t=   457092.2
Qu     113853 E=     -367.9640096949 steps=  723 RMS= 0.94192E-03 Markov E=    -400.5215611     t=   457095.1
Qu     113854 E=     -402.8385727051 steps=  417 RMS= 0.70963E-03 Markov E=    -400.5215611     t=   457096.4
Qu     113855 E=     -402.8385505903 steps=  273 RMS= 0.89035E-03 Markov E=    -402.8385727     t=   457097.1
Qu     113856 E=     -402.1721281475 steps=  631 RMS= 0.98707E-03 Markov E=    -402.8385506     t=   457099.6
WARNING - Quench  113857  did not converge
Qu     113857 E=  1156329.1766815580 steps=10000 RMS= 0.92470E-01 Markov E=    -402.1721281     t=   457155.9
Qu     113858 E=     -401.0418683078 steps=  529 RMS= 0.94246E-03 Markov E=    -402.1721281     t=   457157.8
Qu     113859 E=     -381.5937797488 steps=  426 RMS= 0.73666E-03 Markov E=    -401.0418683     t=   457159.2
Qu     113860 E=     -390.7381531521 steps=  771 RMS= 0.87052E-03 Markov E=    -401.0418683     t=   457162.3
Qu     113861 E=   403892.7836217904 steps= 6853 RMS= 0.88630E-03 Markov E=    -401.0418683     t=   457200.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113862  did not converge
Qu     113862 E=     -396.2312565967 steps=  995 RMS= 0.55781E-01 Markov E=    -401.0418683     t=   457205.3
Qu     113863 E=     -387.2617723342 steps=  594 RMS= 0.83304E-03 Markov E=    -401.0418683     t=   457207.5
Qu     113864 E=     -390.4454826608 steps=  648 RMS= 0.97511E-03 Markov E=    -401.0418683     t=   457210.0
Qu     113865 E=     -401.0306629986 steps=  357 RMS= 0.92380E-03 Markov E=    -401.0418683     t=   457211.0
Qu     113866 E=     -401.8617921073 steps=  583 RMS= 0.94223E-03 Markov E=    -401.0306630     t=   457213.3
Qu     113867 E=     -378.8616976576 steps=  695 RMS= 0.95067E-03 Markov E=    -401.8617921     t=   457216.0
Qu     113868 E=     -393.5232484476 steps=  512 RMS= 0.71074E-03 Markov E=    -401.8617921     t=   457217.7
Qu     113869 E=     -398.5336018504 steps=  402 RMS= 0.96748E-03 Markov E=    -401.8617921     t=   457219.0
Qu     113870 E=     -401.8617824085 steps=  294 RMS= 0.86002E-03 Markov E=    -401.8617921     t=   457219.8
Qu     113871 E=     -382.3089676069 steps=  877 RMS= 0.81078E-03 Markov E=    -401.8617824     t=   457223.5
Qu     113872 E=     -387.0378986139 steps=  642 RMS= 0.92556E-03 Markov E=    -401.8617824     t=   457226.0
Qu     113873 E=     -398.1478123157 steps=  341 RMS= 0.94229E-03 Markov E=    -401.8617824     t=   457227.0
Qu     113874 E=     -400.4153033950 steps=  330 RMS= 0.99457E-03 Markov E=    -401.8617824     t=   457227.9
Qu     113875 E=     -390.0489205744 steps=  709 RMS= 0.86147E-03 Markov E=    -401.8617824     t=   457230.6
Qu     113876 E=     -401.8617739045 steps=  289 RMS= 0.85339E-03 Markov E=    -401.8617824     t=   457231.4
Qu     113877 E=     -401.8617748326 steps=  333 RMS= 0.82866E-03 Markov E=    -401.8617739     t=   457232.3
Qu     113878 E=     -384.6352902229 steps=  824 RMS= 0.98776E-03 Markov E=    -401.8617748     t=   457236.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113879  did not converge
Qu     113879 E=   414869.2128640988 steps= 6736 RMS= 0.24976E-02 Markov E=    -401.8617748     t=   457273.2
Qu     113880 E=     -395.5685872771 steps=  519 RMS= 0.87347E-03 Markov E=    -401.8617748     t=   457275.0
Qu     113881 E=     -400.5042083061 steps=  737 RMS= 0.94994E-03 Markov E=    -401.8617748     t=   457278.1
Qu     113882 E=     -401.8617513941 steps=  359 RMS= 0.97374E-03 Markov E=    -401.8617748     t=   457279.2
Qu     113883 E=     -401.8617845221 steps=  494 RMS= 0.90281E-03 Markov E=    -401.8617514     t=   457280.9
Qu     113884 E=     -383.2468778666 steps=  566 RMS= 0.86830E-03 Markov E=    -401.8617845     t=   457283.0
Qu     113885 E=     -401.8617755364 steps=  312 RMS= 0.79870E-03 Markov E=    -401.8617845     t=   457283.8
Qu     113886 E=     -390.0489207952 steps=  620 RMS= 0.86462E-03 Markov E=    -401.8617755     t=   457286.2
Qu     113887 E=     -370.7063685581 steps=  584 RMS= 0.86674E-03 Markov E=    -401.8617755     t=   457288.4
Qu     113888 E=     -379.5018249416 steps=  592 RMS= 0.96334E-03 Markov E=    -401.8617755     t=   457290.6
Qu     113889 E=     -376.4192554325 steps=  704 RMS= 0.92978E-03 Markov E=    -401.8617755     t=   457293.3
Qu     113890 E=     -400.2319167764 steps=  764 RMS= 0.79136E-03 Markov E=    -401.8617755     t=   457296.5
Qu     113891 E=     -377.7957048280 steps=  448 RMS= 0.99532E-03 Markov E=    -401.8617755     t=   457297.9
Qu     113892 E=     -399.5728712460 steps=  487 RMS= 0.93223E-03 Markov E=    -401.8617755     t=   457299.6
Qu     113893 E=     -401.8617845867 steps=  370 RMS= 0.85488E-03 Markov E=    -401.8617755     t=   457300.7
Qu     113894 E=     -401.8622538969 steps=  501 RMS= 0.90981E-03 Markov E=    -401.8617846     t=   457302.4
Qu     113895 E=     -394.9480938593 steps=  799 RMS= 0.93041E-03 Markov E=    -401.8622539     t=   457305.7
Qu     113896 E=     -395.2818288493 steps=  744 RMS= 0.77866E-03 Markov E=    -401.8622539     t=   457308.7
Qu     113897 E=     -378.9745735480 steps=  454 RMS= 0.91468E-03 Markov E=    -401.8622539     t=   457310.1
Qu     113898 E=     -384.0198328711 steps=  711 RMS= 0.69899E-03 Markov E=    -401.8622539     t=   457312.9
Qu     113899 E=     -395.8076497732 steps=  439 RMS= 0.80903E-03 Markov E=    -401.8622539     t=   457314.3
Qu     113900 E=     -377.4346597335 steps=  693 RMS= 0.96222E-03 Markov E=    -401.8622539     t=   457316.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     113901 E=     -388.6040663574 steps=  500 RMS= 0.99552E-03 Markov E=    -401.8622539     t=   457318.7
Qu     113902 E=     -394.5397007960 steps=  629 RMS= 0.75613E-03 Markov E=    -401.8622539     t=   457321.1
Qu     113903 E=     -401.8617756273 steps=  354 RMS= 0.95123E-03 Markov E=    -401.8622539     t=   457322.1
Qu     113904 E=     -401.8617818366 steps=  396 RMS= 0.81740E-03 Markov E=    -401.8617756     t=   457323.3
Qu     113905 E=     -401.8617791556 steps=  368 RMS= 0.83875E-03 Markov E=    -401.8617818     t=   457324.4
Qu     113906 E=     3311.9761719458 steps=  434 RMS= 0.74116E-03 Markov E=    -401.8617792     t=   457325.8
Qu     113907 E=     -391.1287151339 steps=  720 RMS= 0.85561E-03 Markov E=    -401.8617792     t=   457328.8
Qu     113908 E=     -374.3134697067 steps=  716 RMS= 0.95603E-03 Markov E=    -401.8617792     t=   457331.5
Qu     113909 E=     -401.8617808907 steps=  433 RMS= 0.98894E-03 Markov E=    -401.8617792     t=   457332.9
Qu     113910 E=     -401.8617502595 steps=  300 RMS= 0.97213E-03 Markov E=    -401.8617809     t=   457333.7
Qu     113911 E=     -401.8617914029 steps=  557 RMS= 0.83201E-03 Markov E=    -401.8617503     t=   457335.8
Qu     113912 E=     -396.6895836562 steps=  465 RMS= 0.91815E-03 Markov E=    -401.8617914     t=   457337.3
Qu     113913 E=     -401.8617705719 steps=  491 RMS= 0.99227E-03 Markov E=    -401.8617914     t=   457339.0
Qu     113914 E=     -400.2094479327 steps=  634 RMS= 0.84658E-03 Markov E=    -401.8617706     t=   457341.4
Qu     113915 E=     -400.2094257725 steps=  385 RMS= 0.76954E-03 Markov E=    -400.2094479     t=   457342.6
Qu     113916 E=     -400.2094062610 steps=  339 RMS= 0.92134E-03 Markov E=    -400.2094258     t=   457343.5
Qu     113917 E=     -396.7249381793 steps=  558 RMS= 0.94190E-03 Markov E=    -400.2094063     t=   457345.6
Qu     113918 E=     -384.2931390999 steps=  746 RMS= 0.91640E-03 Markov E=    -400.2094063     t=   457348.5
Qu     113919 E=     -379.7879507574 steps=  650 RMS= 0.96885E-03 Markov E=    -400.2094063     t=   457351.0
Qu     113920 E=     -400.2094403253 steps=  386 RMS= 0.94057E-03 Markov E=    -400.2094063     t=   457352.1
newres> Moving current best minimum to position      2 in the AVOID list E=    -408.5643340    
newres> Energy has not improved since step   108919 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     113921 E=     -390.4870608725 steps=  619 RMS= 0.84205E-03 Markov E=    -400.2094315     t=   457356.3
Qu     113922 E=     -400.2094312925 steps=  354 RMS= 0.95282E-03 Markov E=    -400.2094315     t=   457357.3
Qu     113923 E=     -397.8864091113 steps=  455 RMS= 0.95034E-03 Markov E=    -400.2094313     t=   457358.8
Qu     113924 E=     -400.2094317004 steps=  372 RMS= 0.89399E-03 Markov E=    -400.2094313     t=   457359.9
Qu     113925 E=     -386.8651143022 steps=  474 RMS= 0.89151E-03 Markov E=    -400.2094317     t=   457361.5
Qu     113926 E=     -380.8642138656 steps=  455 RMS= 0.89017E-03 Markov E=    -386.8651143     t=   457362.9
Qu     113927 E=     -394.0716367575 steps=  566 RMS= 0.99489E-03 Markov E=    -386.8651143     t=   457365.0
Qu     113928 E=     -394.0716249409 steps=  428 RMS= 0.83525E-03 Markov E=    -394.0716368     t=   457366.3
Qu     113929 E=     -387.2378135310 steps=  595 RMS= 0.92086E-03 Markov E=    -394.0716249     t=   457368.5
Qu     113930 E=     -375.1498969827 steps=  938 RMS= 0.86302E-03 Markov E=    -394.0716249     t=   457372.4
Qu     113931 E=     3278.4273602047 steps=  754 RMS= 0.99792E-03 Markov E=    -394.0716249     t=   457375.5
Qu     113932 E=     -374.8631690301 steps=  729 RMS= 0.92628E-03 Markov E=    -394.0716249     t=   457378.3
Qu     113933 E=   417635.4548142303 steps= 7251 RMS= 0.74132E-03 Markov E=    -394.0716249     t=   457417.8
Qu     113934 E=     -383.5471145379 steps=  597 RMS= 0.78910E-03 Markov E=    -394.0716249     t=   457420.0
Qu     113935 E=     -375.1384829781 steps=  916 RMS= 0.79074E-03 Markov E=    -394.0716249     t=   457423.9
Qu     113936 E=     -392.5447369110 steps=  678 RMS= 0.95568E-03 Markov E=    -394.0716249     t=   457426.4
Qu     113937 E=     -375.5132816184 steps=  557 RMS= 0.71021E-03 Markov E=    -392.5447369     t=   457428.3
Qu     113938 E=     -387.0381652118 steps=  376 RMS= 0.99086E-03 Markov E=    -392.5447369     t=   457429.4
Qu     113939 E=     -390.4763078977 steps=  586 RMS= 0.83091E-03 Markov E=    -392.5447369     t=   457431.5
Qu     113940 E=     -393.4321519281 steps=  446 RMS= 0.85558E-03 Markov E=    -392.5447369     t=   457432.9
Qu     113941 E=     -393.4323556759 steps=  593 RMS= 0.99526E-03 Markov E=    -393.4321519     t=   457435.1
Qu     113942 E=     -393.4321592944 steps=  425 RMS= 0.80716E-03 Markov E=    -393.4323557     t=   457436.4
Qu     113943 E=     -393.4320747240 steps=  351 RMS= 0.99373E-03 Markov E=    -393.4321593     t=   457437.4
Qu     113944 E=     -391.7369318925 steps=  616 RMS= 0.93149E-03 Markov E=    -393.4320747     t=   457439.8
Qu     113945 E=     -389.7547601766 steps=  864 RMS= 0.91444E-03 Markov E=    -393.4320747     t=   457443.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113946  did not converge
Qu     113946 E=     -382.4481886330 steps=  995 RMS= 0.15908E+08 Markov E=    -393.4320747     t=   457447.7
Qu     113947 E=     -392.5601276288 steps=  424 RMS= 0.97097E-03 Markov E=    -393.4320747     t=   457449.0
Qu     113948 E=     -378.2895702479 steps=  600 RMS= 0.94979E-03 Markov E=    -393.4320747     t=   457451.2
Qu     113949 E=     -396.0705838204 steps=  919 RMS= 0.76849E-03 Markov E=    -393.4320747     t=   457455.1
Qu     113950 E=     -395.5612623257 steps=  704 RMS= 0.91999E-03 Markov E=    -396.0705838     t=   457457.8
Acceptance ratio for previous     50 steps=  0.4194  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     113951 E=     -393.3163759554 steps=  494 RMS= 0.83902E-03 Markov E=    -395.5612623     t=   457459.4
Qu     113952 E=     -378.6979942120 steps=  773 RMS= 0.91019E-03 Markov E=    -395.5612623     t=   457462.4
Qu     113953 E=     -398.7286931970 steps=  845 RMS= 0.69202E-03 Markov E=    -395.5612623     t=   457466.1
Qu     113954 E=     -397.3416224494 steps=  541 RMS= 0.96158E-03 Markov E=    -398.7286932     t=   457468.0
Qu     113955 E=     -397.8320941442 steps=  555 RMS= 0.72508E-03 Markov E=    -398.7286932     t=   457470.0
Qu     113956 E=     -378.5324472048 steps=  872 RMS= 0.93615E-03 Markov E=    -398.7286932     t=   457473.8
Qu     113957 E=     -378.4966409422 steps=  659 RMS= 0.87840E-03 Markov E=    -398.7286932     t=   457476.4
Qu     113958 E=     -379.4879907606 steps=  702 RMS= 0.87897E-03 Markov E=    -398.7286932     t=   457479.2
Qu     113959 E=     -398.7287679750 steps=  480 RMS= 0.99323E-03 Markov E=    -398.7286932     t=   457480.9
Qu     113960 E=     -393.7077088686 steps=  691 RMS= 0.85776E-03 Markov E=    -398.7287680     t=   457483.7
Qu     113961 E=     -398.7287600925 steps=  367 RMS= 0.96399E-03 Markov E=    -398.7287680     t=   457484.7
Qu     113962 E=     -395.1836223619 steps=  609 RMS= 0.80242E-03 Markov E=    -398.7287601     t=   457487.1
Qu     113963 E=     -396.9503885843 steps=  667 RMS= 0.93482E-03 Markov E=    -398.7287601     t=   457489.7
Qu     113964 E=     -394.0130557229 steps=  612 RMS= 0.98931E-03 Markov E=    -398.7287601     t=   457492.1
Qu     113965 E=     -397.6102506525 steps=  521 RMS= 0.77506E-03 Markov E=    -398.7287601     t=   457493.9
Qu     113966 E=     -397.2362041462 steps=  695 RMS= 0.92735E-03 Markov E=    -398.7287601     t=   457496.7
Qu     113967 E=     -395.6411443454 steps=  632 RMS= 0.87546E-03 Markov E=    -397.2362041     t=   457499.1
Qu     113968 E=     -381.7293824561 steps=  754 RMS= 0.87516E-03 Markov E=    -397.2362041     t=   457502.0
Qu     113969 E=     -397.2375473644 steps=  811 RMS= 0.73940E-03 Markov E=    -397.2362041     t=   457505.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  113970  did not converge
Qu     113970 E=   416618.2383153243 steps= 9888 RMS= 0.38952E-02 Markov E=    -397.2375474     t=   457560.8
Qu     113971 E=     -394.8202572780 steps=  598 RMS= 0.74892E-03 Markov E=    -397.2375474     t=   457563.0
Qu     113972 E=     -375.4117710734 steps=  781 RMS= 0.91939E-03 Markov E=    -394.8202573     t=   457566.2
Qu     113973 E=     -382.1369785800 steps=  511 RMS= 0.97867E-03 Markov E=    -394.8202573     t=   457567.9
Qu     113974 E=     -395.8884816565 steps=  889 RMS= 0.94237E-03 Markov E=    -394.8202573     t=   457571.7
Qu     113975 E=     -393.6772394306 steps=  566 RMS= 0.94060E-03 Markov E=    -395.8884817     t=   457573.7
Qu     113976 E=     -395.8384334636 steps=  744 RMS= 0.92466E-03 Markov E=    -395.8884817     t=   457576.7
Qu     113977 E=     -394.0872335100 steps=  405 RMS= 0.72573E-03 Markov E=    -395.8384335     t=   457577.9
Qu     113978 E=     -383.4077065998 steps=  739 RMS= 0.99517E-03 Markov E=    -394.0872335     t=   457580.9
Qu     113979 E=     -394.4685125095 steps=  550 RMS= 0.99975E-03 Markov E=    -394.0872335     t=   457582.9
Qu     113980 E=     -372.6865155414 steps=  600 RMS= 0.59932E-03 Markov E=    -394.4685125     t=   457585.2
Qu     113981 E=     -394.0972770855 steps=  392 RMS= 0.80966E-03 Markov E=    -394.4685125     t=   457586.4
Qu     113982 E=     -386.1624925018 steps=  528 RMS= 0.89702E-03 Markov E=    -394.0972771     t=   457588.2
Qu     113983 E=     -390.8792785947 steps=  560 RMS= 0.95662E-03 Markov E=    -394.0972771     t=   457590.3
Qu     113984 E=     -394.4685217223 steps=  584 RMS= 0.90067E-03 Markov E=    -394.0972771     t=   457592.5
Qu     113985 E=     -396.6631094747 steps=  468 RMS= 0.99794E-03 Markov E=    -394.4685217     t=   457594.0
Qu     113986 E=     3265.1147761495 steps=  757 RMS= 0.99209E-03 Markov E=    -396.6631095     t=   457597.2
Qu     113987 E=     -394.6081341562 steps=  373 RMS= 0.84684E-03 Markov E=    -396.6631095     t=   457598.3
Qu     113988 E=     -397.4061978636 steps=  501 RMS= 0.95416E-03 Markov E=    -394.6081342     t=   457600.0
Qu     113989 E=     3307.6029004451 steps=  828 RMS= 0.97262E-03 Markov E=    -397.4061979     t=   457603.6
Qu     113990 E=     -399.0697402576 steps=  437 RMS= 0.90606E-03 Markov E=    -397.4061979     t=   457605.0
Qu     113991 E=     -396.8899865820 steps=  709 RMS= 0.60779E-03 Markov E=    -399.0697403     t=   457608.0
Qu     113992 E=     -399.0696884181 steps=  521 RMS= 0.87300E-03 Markov E=    -399.0697403     t=   457609.8
Qu     113993 E=     -397.2369878452 steps=  556 RMS= 0.87766E-03 Markov E=    -399.0696884     t=   457611.8
Qu     113994 E=     -399.0697559210 steps=  408 RMS= 0.93251E-03 Markov E=    -399.0696884     t=   457613.1
Qu     113995 E=     -396.7729573874 steps=  601 RMS= 0.93469E-03 Markov E=    -399.0697559     t=   457615.4
Qu     113996 E=     -395.1617779050 steps= 1021 RMS= 0.94629E-03 Markov E=    -399.0697559     t=   457619.9
Qu     113997 E=     -397.0501589050 steps=  400 RMS= 0.98929E-03 Markov E=    -399.0697559     t=   457621.1
Qu     113998 E=     -389.7617031021 steps=  503 RMS= 0.77335E-03 Markov E=    -399.0697559     t=   457622.8
Qu     113999 E=     -399.0697452484 steps=  427 RMS= 0.96119E-03 Markov E=    -399.0697559     t=   457624.1
Qu     114000 E=     -397.2361940919 steps=  492 RMS= 0.93800E-03 Markov E=    -399.0697452     t=   457625.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     114001 E=     -399.0697166036 steps=  303 RMS= 0.80350E-03 Markov E=    -399.0697452     t=   457626.6
Qu     114002 E=     -381.3961452493 steps=  600 RMS= 0.80754E-03 Markov E=    -399.0697166     t=   457628.9
WARNING - Quench  114003  did not converge
Qu     114003 E=  1689937.3506512660 steps=10000 RMS=  6.3846     Markov E=    -399.0697166     t=   457684.9
Qu     114004 E=     -387.5887925363 steps=  941 RMS= 0.77079E-03 Markov E=    -399.0697166     t=   457689.0
Qu     114005 E=     -399.0697342027 steps=  357 RMS= 0.96477E-03 Markov E=    -399.0697166     t=   457690.0
Qu     114006 E=     -399.0697356219 steps=  846 RMS= 0.97783E-03 Markov E=    -399.0697342     t=   457693.6
Qu     114007 E=     -397.0501477467 steps=  447 RMS= 0.94423E-03 Markov E=    -399.0697356     t=   457695.1
Qu     114008 E=     -401.8048190066 steps=  807 RMS= 0.99755E-03 Markov E=    -399.0697356     t=   457698.5
Qu     114009 E=     -400.3394123742 steps=  492 RMS= 0.93069E-03 Markov E=    -401.8048190     t=   457700.2
Qu     114010 E=     3276.0792529567 steps=  614 RMS= 0.89092E-03 Markov E=    -400.3394124     t=   457702.6
Qu     114011 E=     -399.0323503975 steps=  633 RMS= 0.82432E-03 Markov E=    -400.3394124     t=   457705.0
Qu     114012 E=     -377.3278013035 steps=  784 RMS= 0.87042E-03 Markov E=    -400.3394124     t=   457708.1
Qu     114013 E=     -390.1419779151 steps=  891 RMS= 0.77077E-03 Markov E=    -400.3394124     t=   457711.9
Qu     114014 E=     -394.9952892186 steps=  804 RMS= 0.72375E-03 Markov E=    -400.3394124     t=   457715.3
Qu     114015 E=     -397.7910885295 steps=  369 RMS= 0.92104E-03 Markov E=    -400.3394124     t=   457716.3
Qu     114016 E=     -386.5182427907 steps=  656 RMS= 0.89757E-03 Markov E=    -400.3394124     t=   457718.8
Qu     114017 E=     -389.2619075171 steps=  396 RMS= 0.96761E-03 Markov E=    -400.3394124     t=   457720.0
Qu     114018 E=     -389.9137087307 steps=  659 RMS= 0.73493E-03 Markov E=    -400.3394124     t=   457722.6
Qu     114019 E=     -401.4151652106 steps=  650 RMS= 0.78840E-03 Markov E=    -400.3394124     t=   457725.1
Qu     114020 E=     -383.0965493764 steps=  761 RMS= 0.92013E-03 Markov E=    -401.4151652     t=   457728.1
Qu     114021 E=     -397.0480373843 steps=  485 RMS= 0.95920E-03 Markov E=    -401.4151652     t=   457729.7
Qu     114022 E=     -392.0098165468 steps=  644 RMS= 0.81271E-03 Markov E=    -401.4151652     t=   457732.1
Qu     114023 E=     -376.7513616610 steps= 1129 RMS= 0.89380E-03 Markov E=    -401.4151652     t=   457736.9
Qu     114024 E=     -401.4151490223 steps=  425 RMS= 0.99011E-03 Markov E=    -401.4151652     t=   457738.2
Qu     114025 E=     -386.7748192574 steps=  576 RMS= 0.93475E-03 Markov E=    -401.4151490     t=   457740.3
Qu     114026 E=     -401.4151425556 steps=  350 RMS= 0.82655E-03 Markov E=    -401.4151490     t=   457741.3
Qu     114027 E=     -396.8127075750 steps=  658 RMS= 0.91377E-03 Markov E=    -401.4151426     t=   457744.0
Qu     114028 E=     -401.4151642481 steps=  359 RMS= 0.93001E-03 Markov E=    -401.4151426     t=   457745.0
Qu     114029 E=     -396.9067258928 steps=  651 RMS= 0.87792E-03 Markov E=    -401.4151642     t=   457747.6
Qu     114030 E=     -367.9491226140 steps=  829 RMS= 0.93277E-03 Markov E=    -401.4151642     t=   457751.0
Qu     114031 E=     -399.4354434534 steps=  419 RMS= 0.77772E-03 Markov E=    -401.4151642     t=   457752.3
Qu     114032 E=     -399.2959203783 steps=  726 RMS= 0.89388E-03 Markov E=    -399.4354435     t=   457755.2
Qu     114033 E=     -395.7034828276 steps=  444 RMS= 0.82590E-03 Markov E=    -399.2959204     t=   457756.7
Qu     114034 E=     -370.6644502838 steps=  606 RMS= 0.92087E-03 Markov E=    -399.2959204     t=   457758.9
Qu     114035 E=     -392.8158485072 steps=  548 RMS= 0.95015E-03 Markov E=    -399.2959204     t=   457761.0
Qu     114036 E=     -399.2948386828 steps=  340 RMS= 0.99515E-03 Markov E=    -399.2959204     t=   457761.9
Qu     114037 E=     -393.5711881774 steps=  626 RMS= 0.98731E-03 Markov E=    -399.2948387     t=   457764.4
Qu     114038 E=     -387.7441179740 steps=  469 RMS= 0.83139E-03 Markov E=    -399.2948387     t=   457765.9
Qu     114039 E=     -401.5655734522 steps=  709 RMS= 0.99246E-03 Markov E=    -399.2948387     t=   457768.8
Qu     114040 E=     3274.9650666646 steps=  811 RMS= 0.77103E-03 Markov E=    -401.5655735     t=   457772.3
Qu     114041 E=     -398.2795045635 steps=  487 RMS= 0.64241E-03 Markov E=    -401.5655735     t=   457773.9
Qu     114042 E=     -392.0445186030 steps=  588 RMS= 0.86719E-03 Markov E=    -401.5655735     t=   457776.2
Qu     114043 E=     -401.5011685694 steps=  412 RMS= 0.88771E-03 Markov E=    -401.5655735     t=   457777.5
Qu     114044 E=     -395.8859096133 steps=  488 RMS= 0.98701E-03 Markov E=    -401.5011686     t=   457779.2
Qu     114045 E=     -401.3202165325 steps=  469 RMS= 0.89385E-03 Markov E=    -401.5011686     t=   457780.8
Qu     114046 E=     -394.2359652873 steps=  456 RMS= 0.98789E-03 Markov E=    -401.3202165     t=   457782.2
Qu     114047 E=     -381.9091498887 steps=  977 RMS= 0.95425E-03 Markov E=    -401.3202165     t=   457786.7
Qu     114048 E=     -401.5011774837 steps=  497 RMS= 0.99907E-03 Markov E=    -401.3202165     t=   457788.5
Qu     114049 E=     -401.5647958157 steps=  445 RMS= 0.91734E-03 Markov E=    -401.5011775     t=   457789.9
Qu     114050 E=     -400.6806164611 steps=  376 RMS= 0.95355E-03 Markov E=    -401.5647958     t=   457791.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     114051 E=     -388.7890077696 steps=  678 RMS= 0.92859E-03 Markov E=    -400.6806165     t=   457793.7
Qu     114052 E=     2984.3415833039 steps=  896 RMS= 0.87492E-03 Markov E=    -400.6806165     t=   457797.5
Qu     114053 E=     -396.0786975813 steps=  540 RMS= 0.94323E-03 Markov E=    -400.6806165     t=   457799.4
Qu     114054 E=     -400.6806175145 steps=  374 RMS= 0.90143E-03 Markov E=    -400.6806165     t=   457800.5
Qu     114055 E=     -400.6806319459 steps=  387 RMS= 0.96914E-03 Markov E=    -400.6806175     t=   457801.7
Qu     114056 E=     -395.1093541743 steps=  581 RMS= 0.86505E-03 Markov E=    -400.6806319     t=   457803.8
Qu     114057 E=     -397.2765623759 steps=  350 RMS= 0.88637E-03 Markov E=    -400.6806319     t=   457804.9
Qu     114058 E=     -396.2670192182 steps=  778 RMS= 0.75000E-03 Markov E=    -400.6806319     t=   457808.1
Qu     114059 E=     -400.6806259258 steps=  367 RMS= 0.98761E-03 Markov E=    -400.6806319     t=   457809.2
Qu     114060 E=     -395.4265438720 steps=  408 RMS= 0.67145E-03 Markov E=    -400.6806259     t=   457810.4
Qu     114061 E=     -384.9371801568 steps=  747 RMS= 0.91012E-03 Markov E=    -400.6806259     t=   457813.4
Qu     114062 E=     -388.3979726316 steps=  531 RMS= 0.93334E-03 Markov E=    -400.6806259     t=   457815.2
Qu     114063 E=     -401.8445406966 steps=  861 RMS= 0.92801E-03 Markov E=    -400.6806259     t=   457818.9
Qu     114064 E=     -402.0728035619 steps=  709 RMS= 0.98409E-03 Markov E=    -401.8445407     t=   457821.9
Qu     114065 E=     -386.8312464421 steps=  836 RMS= 0.94832E-03 Markov E=    -402.0728036     t=   457825.5
Qu     114066 E=     -401.0664256265 steps=  600 RMS= 0.88346E-03 Markov E=    -402.0728036     t=   457827.8
Qu     114067 E=     -400.8529194452 steps=  697 RMS= 0.97854E-03 Markov E=    -401.0664256     t=   457830.6
Qu     114068 E=     -392.0891467508 steps=  448 RMS= 0.99684E-03 Markov E=    -400.8529194     t=   457832.1
Qu     114069 E=     -396.8649152884 steps=  845 RMS= 0.75564E-03 Markov E=    -400.8529194     t=   457835.9
Qu     114070 E=     -400.7757047862 steps=  822 RMS= 0.77389E-03 Markov E=    -400.8529194     t=   457839.4
Qu     114071 E=     -396.4423079624 steps=  492 RMS= 0.98324E-03 Markov E=    -400.7757048     t=   457841.1
Qu     114072 E=     -394.5790483354 steps=  661 RMS= 0.75561E-03 Markov E=    -400.7757048     t=   457843.7
Qu     114073 E=     -400.7756903170 steps=  366 RMS= 0.97872E-03 Markov E=    -400.7757048     t=   457844.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114074  did not converge
Qu     114074 E=     -383.5397560305 steps=  993 RMS=  3.6961     Markov E=    -400.7756903     t=   457849.3
Qu     114075 E=     -380.3828936140 steps=  770 RMS= 0.91170E-03 Markov E=    -400.7756903     t=   457852.7
Qu     114076 E=     -393.1915382304 steps=  496 RMS= 0.75851E-03 Markov E=    -400.7756903     t=   457854.4
Qu     114077 E=     -400.7756859168 steps=  351 RMS= 0.89996E-03 Markov E=    -400.7756903     t=   457855.4
Qu     114078 E=     -402.4401609903 steps=  745 RMS= 0.95583E-03 Markov E=    -400.7756859     t=   457858.4
Qu     114079 E=     -396.3034154507 steps=  424 RMS= 0.79573E-03 Markov E=    -402.4401610     t=   457859.8
Qu     114080 E=     -396.3805354524 steps=  485 RMS= 0.87447E-03 Markov E=    -402.4401610     t=   457861.4
Qu     114081 E=     -400.4348800921 steps=  352 RMS= 0.93743E-03 Markov E=    -402.4401610     t=   457862.4
WARNING - Quench  114082  did not converge
Qu     114082 E=  1013032.0086911440 steps=10000 RMS=  14.798     Markov E=    -402.4401610     t=   457918.5
Qu     114083 E=     -380.8244618241 steps=  575 RMS= 0.77831E-03 Markov E=    -402.4401610     t=   457920.7
Qu     114084 E=     -375.8919253471 steps=  687 RMS= 0.84685E-03 Markov E=    -402.4401610     t=   457923.5
Qu     114085 E=     -380.9495279207 steps=  848 RMS= 0.96579E-03 Markov E=    -402.4401610     t=   457927.1
Qu     114086 E=     -393.7820546457 steps=  591 RMS= 0.98857E-03 Markov E=    -402.4401610     t=   457929.3
Qu     114087 E=     -383.9592558830 steps=  974 RMS= 0.77070E-03 Markov E=    -402.4401610     t=   457933.5
Qu     114088 E=     -391.2094927352 steps=  557 RMS= 0.95913E-03 Markov E=    -402.4401610     t=   457935.5
Qu     114089 E=     -402.4708369821 steps=  444 RMS= 0.87492E-03 Markov E=    -402.4401610     t=   457937.0
Qu     114090 E=     -390.3334912588 steps=  581 RMS= 0.73347E-03 Markov E=    -402.4708370     t=   457939.1
Qu     114091 E=     -402.4708262080 steps=  365 RMS= 0.98841E-03 Markov E=    -402.4708370     t=   457940.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114092  did not converge
Qu     114092 E=  1008010.1856487420 steps= 6570 RMS= 0.12142E-01 Markov E=    -402.4708262     t=   457976.6
Qu     114093 E=     -396.3034070570 steps=  434 RMS= 0.97322E-03 Markov E=    -402.4708262     t=   457978.0
Qu     114094 E=     -402.3124907230 steps=  413 RMS= 0.97007E-03 Markov E=    -402.4708262     t=   457979.3
Qu     114095 E=     -402.4905655596 steps=  467 RMS= 0.85985E-03 Markov E=    -402.4708262     t=   457980.8
Qu     114096 E=     2981.3070470479 steps= 1019 RMS= 0.95214E-03 Markov E=    -402.4905656     t=   457985.3
Qu     114097 E=     -400.3469179566 steps=  474 RMS= 0.85845E-03 Markov E=    -402.4905656     t=   457986.8
Qu     114098 E=   147370.9409119536 steps= 4093 RMS= 0.88415E-03 Markov E=    -400.3469180     t=   458008.3
Qu     114099 E=     -402.4708195487 steps=  471 RMS= 0.98227E-03 Markov E=    -400.3469180     t=   458009.9
Qu     114100 E=     -397.5081714762 steps=  431 RMS= 0.99965E-03 Markov E=    -402.4708195     t=   458011.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     114101 E=     -399.7675372490 steps=  745 RMS= 0.99654E-03 Markov E=    -402.4708195     t=   458014.5
Qu     114102 E=     -382.2322012797 steps=  647 RMS= 0.91515E-03 Markov E=    -402.4708195     t=   458016.9
Qu     114103 E=     -386.7410532099 steps=  747 RMS= 0.77685E-03 Markov E=    -402.4708195     t=   458019.9
Qu     114104 E=     2090.6802576020 steps=  578 RMS= 0.92567E-03 Markov E=    -402.4708195     t=   458022.0
Qu     114105 E=     -382.7844218240 steps=  425 RMS= 0.84757E-03 Markov E=    -402.4708195     t=   458023.4
Qu     114106 E=     -376.7281771095 steps=  765 RMS= 0.94241E-03 Markov E=    -402.4708195     t=   458026.4
Qu     114107 E=     -388.6009613372 steps=  675 RMS= 0.97075E-03 Markov E=    -402.4708195     t=   458029.1
Qu     114108 E=     -383.0082679791 steps=  720 RMS= 0.94549E-03 Markov E=    -402.4708195     t=   458032.0
Qu     114109 E=     -382.2900048798 steps=  717 RMS= 0.90868E-03 Markov E=    -402.4708195     t=   458034.8
Qu     114110 E=     -402.4708291368 steps=  474 RMS= 0.97768E-03 Markov E=    -402.4708195     t=   458036.5
Qu     114111 E=     -402.4708312415 steps=  355 RMS= 0.84642E-03 Markov E=    -402.4708291     t=   458037.5
Qu     114112 E=     -399.6453266792 steps=  349 RMS= 0.90091E-03 Markov E=    -402.4708312     t=   458038.5
Qu     114113 E=     -387.5904456786 steps=  518 RMS= 0.91115E-03 Markov E=    -402.4708312     t=   458040.3
Qu     114114 E=     -388.4981420123 steps=  854 RMS= 0.98382E-03 Markov E=    -402.4708312     t=   458044.0
Qu     114115 E=     -394.9793330120 steps=  355 RMS= 0.97961E-03 Markov E=    -402.4708312     t=   458045.0
Qu     114116 E=     -403.0858820397 steps=  350 RMS= 0.78158E-03 Markov E=    -402.4708312     t=   458046.0
Qu     114117 E=     -397.6246549767 steps=  434 RMS= 0.94018E-03 Markov E=    -403.0858820     t=   458047.4
Qu     114118 E=     -403.0858784629 steps=  364 RMS= 0.79376E-03 Markov E=    -403.0858820     t=   458048.4
Qu     114119 E=     -400.0397998903 steps=  711 RMS= 0.81522E-03 Markov E=    -403.0858785     t=   458051.3
Qu     114120 E=     -374.2525094920 steps=  422 RMS= 0.88534E-03 Markov E=    -403.0858785     t=   458052.6
Qu     114121 E=     -401.9935574797 steps=  707 RMS= 0.88142E-03 Markov E=    -403.0858785     t=   458055.5
Qu     114122 E=     -399.4724013654 steps=  560 RMS= 0.83980E-03 Markov E=    -403.0858785     t=   458057.6
Qu     114123 E=     -392.7461703825 steps=  511 RMS= 0.97989E-03 Markov E=    -403.0858785     t=   458059.4
Qu     114124 E=     -384.4044071557 steps=  628 RMS= 0.99046E-03 Markov E=    -403.0858785     t=   458061.9
Qu     114125 E=     -397.5550591277 steps=  550 RMS= 0.82599E-03 Markov E=    -403.0858785     t=   458063.9
Qu     114126 E=     -393.5374420081 steps=  566 RMS= 0.91130E-03 Markov E=    -403.0858785     t=   458066.0
Qu     114127 E=     -397.4451709736 steps=  887 RMS= 0.86438E-03 Markov E=    -403.0858785     t=   458069.8
Qu     114128 E=     -392.2685651338 steps=  552 RMS= 0.95856E-03 Markov E=    -403.0858785     t=   458071.8
WARNING - Quench  114129  did not converge
Qu     114129 E=  5254415.9422570410 steps=10000 RMS=  24.109     Markov E=    -403.0858785     t=   458129.2
Qu     114130 E=     -393.5445658426 steps=  486 RMS= 0.82599E-03 Markov E=    -403.0858785     t=   458130.9
Qu     114131 E=     -400.4312952495 steps=  531 RMS= 0.90865E-03 Markov E=    -403.0858785     t=   458132.8
Qu     114132 E=     -382.3761834956 steps=  714 RMS= 0.91050E-03 Markov E=    -403.0858785     t=   458135.6
Qu     114133 E=     -395.7675001174 steps=  796 RMS= 0.99750E-03 Markov E=    -403.0858785     t=   458139.0
Qu     114134 E=     -395.1508616606 steps=  611 RMS= 0.85591E-03 Markov E=    -403.0858785     t=   458141.4
Qu     114135 E=     -391.0528764478 steps=  440 RMS= 0.99905E-03 Markov E=    -403.0858785     t=   458142.8
WARNING - Quench  114136  did not converge
Qu     114136 E=  1013011.5500277200 steps=10000 RMS=  3.6042     Markov E=    -403.0858785     t=   458198.8
Qu     114137 E=     -402.4708372586 steps=  371 RMS= 0.95040E-03 Markov E=    -403.0858785     t=   458199.9
Qu     114138 E=     -392.3579314063 steps=  514 RMS= 0.92137E-03 Markov E=    -402.4708373     t=   458201.7
Qu     114139 E=     -400.6806161199 steps=  413 RMS= 0.97087E-03 Markov E=    -402.4708373     t=   458203.0
Qu     114140 E=     -399.5037161230 steps=  467 RMS= 0.83747E-03 Markov E=    -400.6806161     t=   458204.5
Qu     114141 E=     -380.5891042205 steps=  466 RMS= 0.82715E-03 Markov E=    -399.5037161     t=   458206.0
Qu     114142 E=     -386.5352280063 steps=  810 RMS= 0.43460E-03 Markov E=    -399.5037161     t=   458209.4
Qu     114143 E=     -397.2794467919 steps=  672 RMS= 0.77378E-03 Markov E=    -399.5037161     t=   458212.1
Qu     114144 E=     -393.0747754813 steps=  700 RMS= 0.92966E-03 Markov E=    -397.2794468     t=   458214.9
Qu     114145 E=     -391.4211153474 steps=  546 RMS= 0.89914E-03 Markov E=    -397.2794468     t=   458216.9
Qu     114146 E=     -391.2503674303 steps=  456 RMS= 0.77334E-03 Markov E=    -397.2794468     t=   458218.4
Qu     114147 E=     -394.7854909860 steps=  454 RMS= 0.91916E-03 Markov E=    -397.2794468     t=   458219.8
Qu     114148 E=     -383.7607432685 steps=  705 RMS= 0.82505E-03 Markov E=    -394.7854910     t=   458222.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114149  did not converge
Qu     114149 E=  1007805.6191705630 steps= 5330 RMS= 0.11015E-01 Markov E=    -394.7854910     t=   458252.7
Qu     114150 E=     -399.5674627085 steps=  469 RMS= 0.98975E-03 Markov E=    -394.7854910     t=   458254.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     114151 E=     -392.2672005838 steps=  669 RMS= 0.94831E-03 Markov E=    -399.5674627     t=   458257.0
Qu     114152 E=     -390.4080528545 steps=  439 RMS= 0.97919E-03 Markov E=    -399.5674627     t=   458258.4
Qu     114153 E=     -397.7800100240 steps=  464 RMS= 0.93390E-03 Markov E=    -399.5674627     t=   458259.9
Qu     114154 E=     -390.3554483983 steps=  456 RMS= 0.87784E-03 Markov E=    -399.5674627     t=   458261.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114155  did not converge
Qu     114155 E=     -387.8555102295 steps=  986 RMS= 0.11599     Markov E=    -399.5674627     t=   458265.7
Qu     114156 E=     -395.8648323193 steps=  520 RMS= 0.91435E-03 Markov E=    -399.5674627     t=   458267.5
Qu     114157 E=     -399.8108072583 steps=  578 RMS= 0.92473E-03 Markov E=    -399.5674627     t=   458269.7
Qu     114158 E=     -385.5868664948 steps=  622 RMS= 0.97805E-03 Markov E=    -399.8108073     t=   458272.0
WARNING - Quench  114159  did not converge
Qu     114159 E=   996471.0348174673 steps=10000 RMS= 0.31034     Markov E=    -399.8108073     t=   458327.4
Qu     114160 E=     -402.3192885645 steps=  617 RMS= 0.91912E-03 Markov E=    -399.8108073     t=   458329.9
Qu     114161 E=     -400.2170830950 steps=  459 RMS= 0.92641E-03 Markov E=    -402.3192886     t=   458331.4
Qu     114162 E=     -402.3189444074 steps=  415 RMS= 0.89318E-03 Markov E=    -402.3192886     t=   458332.7
Qu     114163 E=     -394.5280351320 steps=  852 RMS= 0.89620E-03 Markov E=    -402.3189444     t=   458336.4
Qu     114164 E=     -398.7075508461 steps=  456 RMS= 0.73928E-03 Markov E=    -402.3189444     t=   458337.9
Qu     114165 E=     -383.5202592356 steps=  643 RMS= 0.74250E-03 Markov E=    -402.3189444     t=   458340.4
Qu     114166 E=     -390.8750982624 steps=  696 RMS= 0.99877E-03 Markov E=    -402.3189444     t=   458343.1
Qu     114167 E=     -400.0463677858 steps=  435 RMS= 0.93817E-03 Markov E=    -402.3189444     t=   458344.5
Qu     114168 E=     -374.3085088566 steps=  710 RMS= 0.57865E-03 Markov E=    -402.3189444     t=   458347.4
Qu     114169 E=     -393.9334231123 steps=  560 RMS= 0.99313E-03 Markov E=    -402.3189444     t=   458349.5
Qu     114170 E=     -393.1424371377 steps=  758 RMS= 0.98559E-03 Markov E=    -402.3189444     t=   458352.7
Qu     114171 E=     -402.3189394976 steps=  373 RMS= 0.90967E-03 Markov E=    -402.3189444     t=   458353.8
Qu     114172 E=     -389.9331545308 steps=  558 RMS= 0.88676E-03 Markov E=    -402.3189395     t=   458355.9
Qu     114173 E=     -400.9428636139 steps=  561 RMS= 0.85399E-03 Markov E=    -402.3189395     t=   458358.0
Qu     114174 E=     -402.2197126032 steps=  671 RMS= 0.76623E-03 Markov E=    -400.9428636     t=   458360.7
Qu     114175 E=     -398.6564096600 steps=  476 RMS= 0.93954E-03 Markov E=    -402.2197126     t=   458362.3
Qu     114176 E=   148678.5010514934 steps= 3925 RMS= 0.65995E-03 Markov E=    -402.2197126     t=   458383.3
Qu     114177 E=     3291.1009962219 steps=  787 RMS= 0.84848E-03 Markov E=    -402.2197126     t=   458386.5
Qu     114178 E=     -397.1063880719 steps=  745 RMS= 0.85810E-03 Markov E=    -402.2197126     t=   458389.6
Qu     114179 E=     -393.9656331515 steps=  517 RMS= 0.79963E-03 Markov E=    -402.2197126     t=   458391.4
Qu     114180 E=     -395.3012163296 steps=  668 RMS= 0.83952E-03 Markov E=    -402.2197126     t=   458394.1
Qu     114181 E=     -392.3607275377 steps=  899 RMS= 0.62509E-03 Markov E=    -402.2197126     t=   458398.0
Qu     114182 E=     -399.0490958260 steps=  830 RMS= 0.73400E-03 Markov E=    -402.2197126     t=   458401.6
Qu     114183 E=     -398.9103148986 steps=  381 RMS= 0.71440E-03 Markov E=    -399.0490958     t=   458402.8
WARNING - Quench  114184  did not converge
Qu     114184 E=   389266.2226599141 steps=10000 RMS= 0.45615     Markov E=    -399.0490958     t=   458458.5
Qu     114185 E=     -398.9103222559 steps=  504 RMS= 0.94469E-03 Markov E=    -399.0490958     t=   458460.3
Qu     114186 E=     -399.6485878796 steps=  800 RMS= 0.93450E-03 Markov E=    -398.9103223     t=   458463.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114187  did not converge
Qu     114187 E=   404315.8009773176 steps= 7805 RMS= 0.47361E-02 Markov E=    -399.6485879     t=   458507.3
Qu     114188 E=     -394.3457480981 steps=  470 RMS= 0.89554E-03 Markov E=    -399.6485879     t=   458509.0
Qu     114189 E=     -399.5565803604 steps=  374 RMS= 0.84327E-03 Markov E=    -399.6485879     t=   458510.1
Qu     114190 E=     -393.6860242062 steps=  485 RMS= 0.77985E-03 Markov E=    -399.5565804     t=   458511.7
Qu     114191 E=     -382.0366892498 steps=  864 RMS= 0.87850E-03 Markov E=    -399.5565804     t=   458515.5
Qu     114192 E=     -395.8707818994 steps=  514 RMS= 0.93623E-03 Markov E=    -399.5565804     t=   458517.3
Qu     114193 E=     -358.3822182946 steps=  958 RMS= 0.82328E-03 Markov E=    -399.5565804     t=   458521.5
Qu     114194 E=     3269.2062342698 steps=  857 RMS= 0.97160E-03 Markov E=    -399.5565804     t=   458525.3
Qu     114195 E=     -399.5566239146 steps=  441 RMS= 0.77020E-03 Markov E=    -399.5565804     t=   458526.7
Qu     114196 E=     -399.5626539819 steps=  571 RMS= 0.96367E-03 Markov E=    -399.5566239     t=   458528.8
Qu     114197 E=     -374.5128012037 steps= 1099 RMS= 0.66480E-03 Markov E=    -399.5626540     t=   458533.9
Qu     114198 E=     -378.5963231291 steps=  671 RMS= 0.97343E-03 Markov E=    -399.5626540     t=   458536.3
Qu     114199 E=     -400.8008107445 steps=  504 RMS= 0.91704E-03 Markov E=    -399.5626540     t=   458538.1
Qu     114200 E=     -402.1901022922 steps=  402 RMS= 0.94058E-03 Markov E=    -400.8008107     t=   458539.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114201  did not converge
Qu     114201 E=      832.4269399815 steps=   94 RMS=  13413.     Markov E=    -402.1901023     t=   458540.2
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114202  did not converge
Qu     114202 E=   602286.7643790729 steps= 7145 RMS= 0.60105E-02 Markov E=    -402.1901023     t=   458580.4
Qu     114203 E=     -381.2521414020 steps=  650 RMS= 0.89798E-03 Markov E=    -402.1901023     t=   458582.7
Qu     114204 E=     -402.5329203682 steps=  402 RMS= 0.98712E-03 Markov E=    -402.1901023     t=   458584.0
Qu     114205 E=     -390.0993029156 steps=  569 RMS= 0.88019E-03 Markov E=    -402.5329204     t=   458586.1
Qu     114206 E=     -395.6263072038 steps=  703 RMS= 0.88451E-03 Markov E=    -402.5329204     t=   458589.0
Qu     114207 E=     -397.5196129907 steps=  470 RMS= 0.76403E-03 Markov E=    -402.5329204     t=   458590.6
Qu     114208 E=     -397.5195701892 steps=  408 RMS= 0.95331E-03 Markov E=    -397.5196130     t=   458591.9
Qu     114209 E=     -395.7409901509 steps=  549 RMS= 0.91323E-03 Markov E=    -397.5195702     t=   458593.9
WARNING - Quench  114210  did not converge
Qu     114210 E=   996054.4859068912 steps=10000 RMS=  2.5742     Markov E=    -397.5195702     t=   458649.8
Qu     114211 E=     -390.1595414663 steps=  403 RMS= 0.99058E-03 Markov E=    -397.5195702     t=   458651.0
Qu     114212 E=     -395.8512089186 steps=  465 RMS= 0.88413E-03 Markov E=    -397.5195702     t=   458652.6
Qu     114213 E=     -393.7842537963 steps=  559 RMS= 0.88473E-03 Markov E=    -395.8512089     t=   458654.7
Qu     114214 E=     -396.0036560502 steps=  669 RMS= 0.76273E-03 Markov E=    -395.8512089     t=   458657.3
Qu     114215 E=     -400.7146977311 steps=  780 RMS= 0.83381E-03 Markov E=    -396.0036561     t=   458660.7
Qu     114216 E=     -387.9864590031 steps=  620 RMS= 0.83805E-03 Markov E=    -400.7146977     t=   458663.0
Qu     114217 E=     -385.0963589583 steps=  970 RMS= 0.78316E-03 Markov E=    -400.7146977     t=   458667.4
Qu     114218 E=     -400.7146946165 steps=  378 RMS= 0.92029E-03 Markov E=    -400.7146977     t=   458668.6
Qu     114219 E=     -400.7147005351 steps=  444 RMS= 0.94605E-03 Markov E=    -400.7146946     t=   458670.0
Qu     114220 E=     -394.8267119860 steps=  568 RMS= 0.96423E-03 Markov E=    -400.7147005     t=   458672.2
Qu     114221 E=     -400.7146950308 steps=  414 RMS= 0.97208E-03 Markov E=    -400.7147005     t=   458673.5
Qu     114222 E=     -392.1741409029 steps=  402 RMS= 0.83892E-03 Markov E=    -400.7146950     t=   458674.7
Qu     114223 E=     -390.0318895836 steps=  564 RMS= 0.86068E-03 Markov E=    -400.7146950     t=   458676.8
Qu     114224 E=     -398.1123139985 steps=  587 RMS= 0.91754E-03 Markov E=    -400.7146950     t=   458679.0
Qu     114225 E=     -388.4818292647 steps=  535 RMS= 0.93383E-03 Markov E=    -400.7146950     t=   458680.9
Qu     114226 E=     -395.6076644967 steps=  567 RMS= 0.94000E-03 Markov E=    -400.7146950     t=   458683.1
Qu     114227 E=     2091.3721154762 steps=  549 RMS= 0.76266E-03 Markov E=    -400.7146950     t=   458685.1
Qu     114228 E=     -400.7147021638 steps=  379 RMS= 0.92126E-03 Markov E=    -400.7146950     t=   458686.2
Qu     114229 E=     -392.1294552234 steps=  393 RMS= 0.86924E-03 Markov E=    -400.7147022     t=   458687.4
Qu     114230 E=     -395.6076600156 steps=  487 RMS= 0.90921E-03 Markov E=    -400.7147022     t=   458689.1
Qu     114231 E=     -364.6283364847 steps=  875 RMS= 0.73385E-03 Markov E=    -400.7147022     t=   458692.8
Qu     114232 E=     -400.7146996893 steps=  473 RMS= 0.98371E-03 Markov E=    -400.7147022     t=   458694.4
Qu     114233 E=     -375.1355380231 steps=  811 RMS= 0.84625E-03 Markov E=    -400.7146997     t=   458697.8
Qu     114234 E=     -393.9268792127 steps=  525 RMS= 0.94929E-03 Markov E=    -400.7146997     t=   458699.7
Qu     114235 E=     -394.2053199148 steps=  577 RMS= 0.97182E-03 Markov E=    -400.7146997     t=   458701.8
Qu     114236 E=     -400.7146923679 steps=  334 RMS= 0.92249E-03 Markov E=    -400.7146997     t=   458702.7
Qu     114237 E=     -400.7146691158 steps=  452 RMS= 0.91009E-03 Markov E=    -400.7146924     t=   458704.2
Qu     114238 E=     -392.4370309980 steps=  419 RMS= 0.75351E-03 Markov E=    -400.7146691     t=   458705.6
Qu     114239 E=     -400.7146396700 steps=  339 RMS= 0.91796E-03 Markov E=    -400.7146691     t=   458706.6
Qu     114240 E=     -400.7146940247 steps=  353 RMS= 0.94401E-03 Markov E=    -400.7146397     t=   458707.6
Qu     114241 E=     -375.0660031454 steps=  853 RMS= 0.91004E-03 Markov E=    -400.7146940     t=   458711.0
Qu     114242 E=     -400.7146952714 steps=  422 RMS= 0.98479E-03 Markov E=    -400.7146940     t=   458712.3
Qu     114243 E=     -400.7146990224 steps=  510 RMS= 0.88630E-03 Markov E=    -400.7146953     t=   458714.1
Qu     114244 E=     -395.6076554616 steps=  411 RMS= 0.81737E-03 Markov E=    -400.7146990     t=   458715.3
Qu     114245 E=     -394.0572888576 steps=  608 RMS= 0.78307E-03 Markov E=    -395.6076555     t=   458717.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114246  did not converge
Qu     114246 E=   600263.7893101072 steps= 9752 RMS= 0.55913E-02 Markov E=    -395.6076555     t=   458771.5
Qu     114247 E=     -374.9225695966 steps= 1163 RMS= 0.64038E-03 Markov E=    -395.6076555     t=   458776.8
Qu     114248 E=     -395.6076684910 steps=  444 RMS= 0.91938E-03 Markov E=    -395.6076555     t=   458778.3
WARNING - Quench  114249  did not converge
Qu     114249 E=   552756.3416357855 steps=10000 RMS= 0.29265     Markov E=    -395.6076685     t=   458833.8
Qu     114250 E=     2986.1257688277 steps=  971 RMS= 0.86116E-03 Markov E=    -395.6076685     t=   458838.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     114251 E=     -391.3060451945 steps=  691 RMS= 0.99146E-03 Markov E=    -395.6076685     t=   458840.9
Qu     114252 E=     -377.2264163774 steps=  504 RMS= 0.90886E-03 Markov E=    -395.6076685     t=   458842.5
Qu     114253 E=     -390.9289220494 steps=  467 RMS= 0.91531E-03 Markov E=    -395.6076685     t=   458844.0
Qu     114254 E=     -399.4758870174 steps=  539 RMS= 0.93760E-03 Markov E=    -395.6076685     t=   458846.0
Qu     114255 E=     -395.2509465077 steps=  519 RMS= 0.83521E-03 Markov E=    -399.4758870     t=   458847.9
Qu     114256 E=     -392.3901120054 steps=  495 RMS= 0.88904E-03 Markov E=    -399.4758870     t=   458849.5
Qu     114257 E=     -399.4758895356 steps=  377 RMS= 0.99196E-03 Markov E=    -399.4758870     t=   458850.6
Qu     114258 E=     -391.5064057302 steps=  780 RMS= 0.71506E-03 Markov E=    -399.4758895     t=   458853.8
Qu     114259 E=     -394.8883140987 steps=  329 RMS= 0.73310E-03 Markov E=    -399.4758895     t=   458854.8
Qu     114260 E=     -387.4356485932 steps=  459 RMS= 0.99655E-03 Markov E=    -399.4758895     t=   458856.2
Qu     114261 E=     -397.1809537595 steps=  392 RMS= 0.87791E-03 Markov E=    -399.4758895     t=   458857.4
Qu     114262 E=     -399.7719201787 steps=  500 RMS= 0.95501E-03 Markov E=    -399.4758895     t=   458859.1
Qu     114263 E=     -399.7719272774 steps=  432 RMS= 0.96115E-03 Markov E=    -399.7719202     t=   458860.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114264  did not converge
Qu     114264 E=   403146.2192560691 steps= 8069 RMS= 0.16094E-01 Markov E=    -399.7719273     t=   458905.6
Qu     114265 E=     -394.7478754642 steps=  460 RMS= 0.85586E-03 Markov E=    -399.7719273     t=   458907.1
Qu     114266 E=     -399.7719231534 steps=  340 RMS= 0.93694E-03 Markov E=    -399.7719273     t=   458908.1
Qu     114267 E=     -398.1022876975 steps=  781 RMS= 0.78434E-03 Markov E=    -399.7719232     t=   458911.3
Qu     114268 E=     -377.8412174158 steps=  900 RMS= 0.58999E-03 Markov E=    -398.1022877     t=   458915.3
Qu     114269 E=     -388.5397472207 steps=  511 RMS= 0.88438E-03 Markov E=    -398.1022877     t=   458917.1
Qu     114270 E=     -398.3699118887 steps=  426 RMS= 0.85581E-03 Markov E=    -398.1022877     t=   458918.4
Qu     114271 E=     -388.0172997762 steps=  423 RMS= 0.95974E-03 Markov E=    -398.3699119     t=   458919.8
Qu     114272 E=     -380.8977395565 steps=  481 RMS= 0.98216E-03 Markov E=    -398.3699119     t=   458921.4
Qu     114273 E=     -387.7039986911 steps=  482 RMS= 0.93241E-03 Markov E=    -398.3699119     t=   458923.0
Qu     114274 E=     -374.9279664270 steps=  603 RMS= 0.98275E-03 Markov E=    -398.3699119     t=   458925.3
Qu     114275 E=     -393.2288472822 steps=  683 RMS= 0.96003E-03 Markov E=    -398.3699119     t=   458928.0
Qu     114276 E=     -383.5928686687 steps=  615 RMS= 0.84596E-03 Markov E=    -398.3699119     t=   458930.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114277  did not converge
Qu     114277 E=   403143.2045929922 steps= 8149 RMS= 0.17732E-02 Markov E=    -398.3699119     t=   458976.8
Qu     114278 E=     -399.7091770539 steps=  457 RMS= 0.94369E-03 Markov E=    -398.3699119     t=   458978.3
Qu     114279 E=     -387.7048171377 steps=  687 RMS= 0.84580E-03 Markov E=    -399.7091771     t=   458981.1
Qu     114280 E=     -399.7091732451 steps=  416 RMS= 0.98867E-03 Markov E=    -399.7091771     t=   458982.4
Qu     114281 E=     -382.5142483901 steps=  708 RMS= 0.77057E-03 Markov E=    -399.7091732     t=   458985.2
Qu     114282 E=     -383.9643239554 steps=  557 RMS= 0.74570E-03 Markov E=    -399.7091732     t=   458987.2
Qu     114283 E=     -391.8090203697 steps=  582 RMS= 0.78328E-03 Markov E=    -399.7091732     t=   458989.3
Qu     114284 E=     -380.0164926526 steps=  680 RMS= 0.91243E-03 Markov E=    -399.7091732     t=   458991.9
Qu     114285 E=     -399.7091579245 steps=  355 RMS= 0.85682E-03 Markov E=    -399.7091732     t=   458993.0
Qu     114286 E=     -393.9550607997 steps=  486 RMS= 0.90708E-03 Markov E=    -399.7091579     t=   458994.7
Qu     114287 E=     -399.7091805539 steps=  457 RMS= 0.93481E-03 Markov E=    -399.7091579     t=   458996.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114288  did not converge
Qu     114288 E=     1314.9800606171 steps=  105 RMS=  19207.     Markov E=    -399.7091806     t=   458997.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle39.755 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     114289 E=     -374.7540608295 steps=  977 RMS= 0.93687E-03 Markov E=    -399.7091806     t=   459001.3
Qu     114290 E=     -390.6972151814 steps=  428 RMS= 0.84923E-03 Markov E=    -399.7091806     t=   459002.7
Qu     114291 E=     -398.0504663926 steps=  468 RMS= 0.75264E-03 Markov E=    -399.7091806     t=   459004.3
Qu     114292 E=     -399.2277218731 steps=  395 RMS= 0.89944E-03 Markov E=    -398.0504664     t=   459005.5
Qu     114293 E=     -394.1883481140 steps=  444 RMS= 0.99629E-03 Markov E=    -399.2277219     t=   459006.9
Qu     114294 E=     -388.0179066096 steps=  700 RMS= 0.91032E-03 Markov E=    -399.2277219     t=   459009.7
Qu     114295 E=     2986.9395185504 steps=  541 RMS= 0.87137E-03 Markov E=    -399.2277219     t=   459011.6
Qu     114296 E=     -396.4475160919 steps=  452 RMS= 0.95768E-03 Markov E=    -399.2277219     t=   459013.1
Qu     114297 E=     -396.2233852342 steps=  555 RMS= 0.87829E-03 Markov E=    -399.2277219     t=   459015.1
Qu     114298 E=     -399.9321765003 steps=  458 RMS= 0.97019E-03 Markov E=    -399.2277219     t=   459016.6
Qu     114299 E=     -399.9321824040 steps=  838 RMS= 0.89662E-03 Markov E=    -399.9321765     t=   459020.2
Qu     114300 E=     -382.0512271192 steps=  795 RMS= 0.82966E-03 Markov E=    -399.9321824     t=   459023.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     114301 E=     -379.5235396077 steps=  658 RMS= 0.80199E-03 Markov E=    -399.9321824     t=   459026.0
Qu     114302 E=     -370.3256487615 steps=  634 RMS= 0.86132E-03 Markov E=    -399.9321824     t=   459028.5
Qu     114303 E=     -400.0195351164 steps=  359 RMS= 0.99660E-03 Markov E=    -399.9321824     t=   459029.5
Qu     114304 E=     -382.1182929078 steps=  661 RMS= 0.83141E-03 Markov E=    -400.0195351     t=   459032.0
Qu     114305 E=     -399.9321812369 steps=  376 RMS= 0.72407E-03 Markov E=    -400.0195351     t=   459033.1
Qu     114306 E=     -394.0022534508 steps=  433 RMS= 0.75256E-03 Markov E=    -399.9321812     t=   459034.5
WARNING - Quench  114307  did not converge
Qu     114307 E=  2583733.3560280120 steps=10000 RMS=  2.8313     Markov E=    -399.9321812     t=   459090.8
Qu     114308 E=     -398.6340253690 steps=  367 RMS= 0.93378E-03 Markov E=    -399.9321812     t=   459092.0
Qu     114309 E=     -398.5611992604 steps=  614 RMS= 0.95520E-03 Markov E=    -399.9321812     t=   459094.3
Qu     114310 E=     -375.2654287864 steps=  882 RMS= 0.99468E-03 Markov E=    -399.9321812     t=   459098.2
Qu     114311 E=     -372.3672684412 steps=  736 RMS= 0.97311E-03 Markov E=    -399.9321812     t=   459101.1
Qu     114312 E=     -399.2949844221 steps=  489 RMS= 0.96641E-03 Markov E=    -399.9321812     t=   459102.8
Qu     114313 E=     -398.5718036893 steps=  527 RMS= 0.61158E-03 Markov E=    -399.9321812     t=   459104.6
Qu     114314 E=     -388.8137295938 steps=  543 RMS= 0.95254E-03 Markov E=    -398.5718037     t=   459106.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114315  did not converge
Qu     114315 E=  1264652.5606885080 steps= 6446 RMS= 0.10736E-01 Markov E=    -398.5718037     t=   459142.2
Qu     114316 E=     -390.1692210559 steps=  545 RMS= 0.71101E-03 Markov E=    -398.5718037     t=   459144.3
Qu     114317 E=     -387.9558339005 steps=  408 RMS= 0.99896E-03 Markov E=    -398.5718037     t=   459145.5
Qu     114318 E=     -392.8000350123 steps=  636 RMS= 0.89306E-03 Markov E=    -398.5718037     t=   459147.9
Qu     114319 E=     -391.8585188999 steps=  710 RMS= 0.86480E-03 Markov E=    -398.5718037     t=   459150.8
Qu     114320 E=     -397.9775493675 steps=  628 RMS= 0.99793E-03 Markov E=    -398.5718037     t=   459153.2
Qu     114321 E=     -382.7514794886 steps=  458 RMS= 0.90266E-03 Markov E=    -397.9775494     t=   459154.7
Qu     114322 E=     -387.7789060614 steps=  770 RMS= 0.82153E-03 Markov E=    -397.9775494     t=   459157.9
Qu     114323 E=     -381.4188324968 steps=  712 RMS= 0.98303E-03 Markov E=    -397.9775494     t=   459160.7
Qu     114324 E=     -393.0583485993 steps=  798 RMS= 0.99429E-03 Markov E=    -397.9775494     t=   459163.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114325  did not converge
Qu     114325 E=   404322.5530185433 steps= 4881 RMS= 0.54084E-02 Markov E=    -397.9775494     t=   459190.7
Qu     114326 E=     -397.8521425226 steps=  338 RMS= 0.98573E-03 Markov E=    -397.9775494     t=   459191.7
Qu     114327 E=     -397.4752158463 steps=  409 RMS= 0.92115E-03 Markov E=    -397.9775494     t=   459193.0
Qu     114328 E=     -387.9878741522 steps=  353 RMS= 0.92317E-03 Markov E=    -397.4752158     t=   459194.0
Qu     114329 E=     -389.0896995922 steps=  397 RMS= 0.91063E-03 Markov E=    -397.4752158     t=   459195.2
Qu     114330 E=     -376.3116752072 steps=  679 RMS= 0.91529E-03 Markov E=    -397.4752158     t=   459197.9
Qu     114331 E=     -391.1367611997 steps=  749 RMS= 0.92837E-03 Markov E=    -397.4752158     t=   459201.0
Qu     114332 E=     -378.6201216366 steps=  754 RMS= 0.71929E-03 Markov E=    -397.4752158     t=   459204.1
Qu     114333 E=     -397.6893249407 steps=  311 RMS= 0.91321E-03 Markov E=    -397.4752158     t=   459205.0
Qu     114334 E=     -397.1912497161 steps=  522 RMS= 0.86333E-03 Markov E=    -397.6893249     t=   459206.9
Qu     114335 E=     -394.7719610695 steps=  624 RMS= 0.91039E-03 Markov E=    -397.6893249     t=   459209.4
Qu     114336 E=     -394.3386769359 steps=  603 RMS= 0.64728E-03 Markov E=    -397.6893249     t=   459211.7
Qu     114337 E=     -380.3633413969 steps=  653 RMS= 0.75373E-03 Markov E=    -397.6893249     t=   459214.2
Qu     114338 E=     -384.5284748258 steps=  759 RMS= 0.95529E-03 Markov E=    -397.6893249     t=   459217.3
Qu     114339 E=     -381.0318131596 steps=  775 RMS= 0.89187E-03 Markov E=    -397.6893249     t=   459220.4
Qu     114340 E=     -387.9215697413 steps=  774 RMS= 0.78629E-03 Markov E=    -397.6893249     t=   459223.6
Qu     114341 E=     -385.9233666530 steps=  493 RMS= 0.92208E-03 Markov E=    -397.6893249     t=   459225.3
Qu     114342 E=     -385.5791413108 steps=  644 RMS= 0.80438E-03 Markov E=    -397.6893249     t=   459227.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114343  did not converge
Qu     114343 E=   600969.2255158667 steps= 5825 RMS= 0.15386E-01 Markov E=    -397.6893249     t=   459260.4
WARNING - Quench  114344  did not converge
Qu     114344 E=  1661044.7393551060 steps=10000 RMS=  4.5839     Markov E=    -397.6893249     t=   459317.2
Qu     114345 E=     -397.8521656782 steps=  561 RMS= 0.81025E-03 Markov E=    -397.6893249     t=   459319.3
Qu     114346 E=     -398.5105159280 steps=  772 RMS= 0.98356E-03 Markov E=    -397.8521657     t=   459322.4
Qu     114347 E=     -379.6514179554 steps=  910 RMS= 0.72371E-03 Markov E=    -398.5105159     t=   459326.3
Qu     114348 E=     -394.5898314108 steps=  716 RMS= 0.82396E-03 Markov E=    -398.5105159     t=   459329.1
Qu     114349 E=     -392.4734755045 steps=  792 RMS= 0.88815E-03 Markov E=    -398.5105159     t=   459332.4
Qu     114350 E=     -396.4886343656 steps=  608 RMS= 0.88327E-03 Markov E=    -398.5105159     t=   459334.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     114351 E=     2995.0566972652 steps=  912 RMS= 0.87962E-03 Markov E=    -396.4886344     t=   459338.6
Qu     114352 E=     3276.1610956691 steps= 1201 RMS= 0.99244E-03 Markov E=    -396.4886344     t=   459344.0
Qu     114353 E=     -400.8155902441 steps=  381 RMS= 0.96745E-03 Markov E=    -396.4886344     t=   459345.2
Qu     114354 E=     -396.4927041803 steps=  615 RMS= 0.80713E-03 Markov E=    -400.8155902     t=   459347.5
Qu     114355 E=     -400.8155718002 steps=  344 RMS= 0.99851E-03 Markov E=    -400.8155902     t=   459348.4
Qu     114356 E=     -401.2730127884 steps=  927 RMS= 0.88930E-03 Markov E=    -400.8155718     t=   459352.5
Qu     114357 E=     -406.0266243273 steps=  397 RMS= 0.97523E-03 Markov E=    -401.2730128     t=   459353.7
Qu     114358 E=     -403.2470225172 steps=  501 RMS= 0.82079E-03 Markov E=    -406.0266243     t=   459355.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114359  did not converge
Qu     114359 E=  1156346.0384411120 steps= 6223 RMS= 0.10340E-01 Markov E=    -406.0266243     t=   459389.4
Qu     114360 E=     -401.9663459186 steps=  560 RMS= 0.88031E-03 Markov E=    -406.0266243     t=   459391.5
Qu     114361 E=     -406.0431418372 steps=  367 RMS= 0.90936E-03 Markov E=    -406.0266243     t=   459392.5
Qu     114362 E=     -398.1143450285 steps=  456 RMS= 0.83324E-03 Markov E=    -406.0431418     t=   459394.0
Qu     114363 E=     -406.0431306689 steps=  636 RMS= 0.91523E-03 Markov E=    -406.0431418     t=   459396.5
Qu     114364 E=     -399.1237666331 steps=  426 RMS= 0.79335E-03 Markov E=    -406.0431307     t=   459397.8
Qu     114365 E=     3312.3359797466 steps=  606 RMS= 0.80575E-03 Markov E=    -406.0431307     t=   459400.2
Qu     114366 E=     -399.1240265407 steps=  425 RMS= 0.91033E-03 Markov E=    -406.0431307     t=   459401.5
Qu     114367 E=     -397.4174137950 steps=  668 RMS= 0.95887E-03 Markov E=    -406.0431307     t=   459404.2
Qu     114368 E=     -396.5471450052 steps=  471 RMS= 0.99247E-03 Markov E=    -406.0431307     t=   459405.8
Qu     114369 E=     -386.1146727052 steps= 1231 RMS= 0.82539E-03 Markov E=    -406.0431307     t=   459411.1
Qu     114370 E=     -404.2776597693 steps=  825 RMS= 0.99928E-03 Markov E=    -406.0431307     t=   459414.5
Qu     114371 E=     -399.5869373599 steps=  666 RMS= 0.95013E-03 Markov E=    -404.2776598     t=   459417.1
Qu     114372 E=     -394.2437406622 steps=  677 RMS= 0.94384E-03 Markov E=    -404.2776598     t=   459419.8
Qu     114373 E=     -385.3466531070 steps=  709 RMS= 0.75942E-03 Markov E=    -404.2776598     t=   459422.5
Qu     114374 E=     -396.3218798979 steps=  516 RMS= 0.97530E-03 Markov E=    -404.2776598     t=   459424.3
Qu     114375 E=     2982.1305613099 steps=  416 RMS= 0.95411E-03 Markov E=    -404.2776598     t=   459425.6
Qu     114376 E=     2128.0949754060 steps=  731 RMS= 0.99950E-03 Markov E=    -404.2776598     t=   459428.5
Qu     114377 E=     -406.0431048959 steps=  506 RMS= 0.88020E-03 Markov E=    -404.2776598     t=   459430.3
Qu     114378 E=     -398.6179880837 steps=  563 RMS= 0.81211E-03 Markov E=    -406.0431049     t=   459432.4
Qu     114379 E=     -401.9626180693 steps=  325 RMS= 0.98571E-03 Markov E=    -406.0431049     t=   459433.3
Qu     114380 E=     -392.6355971668 steps=  471 RMS= 0.90476E-03 Markov E=    -406.0431049     t=   459434.8
Qu     114381 E=     -406.0430936900 steps=  532 RMS= 0.98392E-03 Markov E=    -406.0431049     t=   459436.7
Qu     114382 E=     -406.0431359428 steps=  538 RMS= 0.93204E-03 Markov E=    -406.0430937     t=   459438.7
Qu     114383 E=     -402.6139930244 steps=  370 RMS= 0.93722E-03 Markov E=    -406.0431359     t=   459439.8
Qu     114384 E=     -396.6788738874 steps=  364 RMS= 0.94910E-03 Markov E=    -406.0431359     t=   459440.9
Qu     114385 E=     -395.8803646061 steps=  392 RMS= 0.98969E-03 Markov E=    -406.0431359     t=   459442.1
Qu     114386 E=     -387.3405441562 steps=  568 RMS= 0.85305E-03 Markov E=    -406.0431359     t=   459444.2
Qu     114387 E=     -390.8429157583 steps=  465 RMS= 0.98123E-03 Markov E=    -406.0431359     t=   459445.7
Qu     114388 E=     -406.0431290471 steps=  696 RMS= 0.67409E-03 Markov E=    -406.0431359     t=   459448.6
Qu     114389 E=     -366.4373828650 steps=  677 RMS= 0.89093E-03 Markov E=    -406.0431290     t=   459451.2
Qu     114390 E=     -399.1237665928 steps=  474 RMS= 0.75562E-03 Markov E=    -406.0431290     t=   459452.8
Qu     114391 E=     -400.1341803035 steps=  662 RMS= 0.86449E-03 Markov E=    -406.0431290     t=   459455.5
Qu     114392 E=     -406.0431458350 steps=  500 RMS= 0.95608E-03 Markov E=    -406.0431290     t=   459457.2
Qu     114393 E=     2981.0037031630 steps=  738 RMS= 0.96128E-03 Markov E=    -406.0431458     t=   459460.2
Qu     114394 E=     -406.0431459252 steps=  476 RMS= 0.73701E-03 Markov E=    -406.0431458     t=   459461.8
Qu     114395 E=     -404.1465485039 steps=  662 RMS= 0.96762E-03 Markov E=    -406.0431459     t=   459464.4
Qu     114396 E=     -401.4685293755 steps=  578 RMS= 0.99133E-03 Markov E=    -406.0431459     t=   459466.6
Qu     114397 E=     -391.5257334991 steps=  639 RMS= 0.97819E-03 Markov E=    -406.0431459     t=   459469.0
Qu     114398 E=     -397.2214119010 steps=  383 RMS= 0.98685E-03 Markov E=    -406.0431459     t=   459470.1
Qu     114399 E=     -406.0431344636 steps=  359 RMS= 0.75295E-03 Markov E=    -406.0431459     t=   459471.2
Qu     114400 E=     -375.6478172344 steps=  641 RMS= 0.95687E-03 Markov E=    -406.0431345     t=   459473.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     114401 E=     -392.3625718539 steps=  598 RMS= 0.99258E-03 Markov E=    -406.0431345     t=   459476.0
Qu     114402 E=     -403.2470190995 steps=  481 RMS= 0.99202E-03 Markov E=    -406.0431345     t=   459477.6
Qu     114403 E=     -402.4667019068 steps=  506 RMS= 0.97445E-03 Markov E=    -406.0431345     t=   459479.4
Qu     114404 E=     -389.6353446204 steps=  574 RMS= 0.99963E-03 Markov E=    -406.0431345     t=   459481.5
Qu     114405 E=     -382.9151719778 steps=  533 RMS= 0.86180E-03 Markov E=    -406.0431345     t=   459483.4
Qu     114406 E=     -396.5471618110 steps=  468 RMS= 0.73918E-03 Markov E=    -406.0431345     t=   459484.9
Qu     114407 E=     -399.1237640974 steps=  462 RMS= 0.97235E-03 Markov E=    -406.0431345     t=   459486.5
WARNING - Quench  114408  did not converge
Qu     114408 E=  1249594.8369013360 steps=10000 RMS= 0.46587E-01 Markov E=    -406.0431345     t=   459542.8
Qu     114409 E=     -406.0431138712 steps=  313 RMS= 0.89178E-03 Markov E=    -406.0431345     t=   459543.7
Qu     114410 E=     -400.3791705683 steps=  640 RMS= 0.66130E-03 Markov E=    -406.0431139     t=   459546.2
Qu     114411 E=     -406.0431464071 steps=  455 RMS= 0.86446E-03 Markov E=    -406.0431139     t=   459547.7
Qu     114412 E=     -403.5554005793 steps=  672 RMS= 0.98366E-03 Markov E=    -406.0431464     t=   459550.4
Qu     114413 E=     -381.7332072480 steps=  592 RMS= 0.97554E-03 Markov E=    -406.0431464     t=   459552.6
Qu     114414 E=     -396.5471644381 steps=  421 RMS= 0.88555E-03 Markov E=    -406.0431464     t=   459553.9
Qu     114415 E=     -399.1237690076 steps=  694 RMS= 0.81306E-03 Markov E=    -406.0431464     t=   459556.7
Qu     114416 E=     -402.0673352789 steps=  342 RMS= 0.82358E-03 Markov E=    -406.0431464     t=   459557.7
Qu     114417 E=     -399.9859545191 steps=  522 RMS= 0.88712E-03 Markov E=    -406.0431464     t=   459559.6
Qu     114418 E=     -403.2470133692 steps=  503 RMS= 0.97273E-03 Markov E=    -406.0431464     t=   459561.4
Qu     114419 E=     -401.9627040070 steps=  537 RMS= 0.86602E-03 Markov E=    -406.0431464     t=   459563.3
Qu     114420 E=     -388.5547805007 steps=  545 RMS= 0.91295E-03 Markov E=    -406.0431464     t=   459565.3
Qu     114421 E=     -399.5914812282 steps=  641 RMS= 0.96745E-03 Markov E=    -406.0431464     t=   459567.8
Qu     114422 E=     -402.4666876218 steps=  408 RMS= 0.98991E-03 Markov E=    -406.0431464     t=   459569.0
Qu     114423 E=     -398.1638762591 steps=  582 RMS= 0.99591E-03 Markov E=    -406.0431464     t=   459571.2
Qu     114424 E=     -402.3099979797 steps=  423 RMS= 0.96510E-03 Markov E=    -406.0431464     t=   459572.6
Qu     114425 E=     -397.6893255614 steps=  605 RMS= 0.89107E-03 Markov E=    -406.0431464     t=   459574.9
Qu     114426 E=     -406.0430804572 steps=  318 RMS= 0.80450E-03 Markov E=    -406.0431464     t=   459575.8
Qu     114427 E=     -401.9663242173 steps=  617 RMS= 0.81423E-03 Markov E=    -406.0430805     t=   459578.2
Qu     114428 E=     -404.1465217365 steps=  353 RMS= 0.85404E-03 Markov E=    -406.0430805     t=   459579.2
Qu     114429 E=     -406.0431314671 steps=  383 RMS= 0.86748E-03 Markov E=    -406.0430805     t=   459580.4
Qu     114430 E=     -401.9627044434 steps=  477 RMS= 0.98194E-03 Markov E=    -406.0431315     t=   459582.0
Qu     114431 E=     -367.1193578982 steps=  798 RMS= 0.78161E-03 Markov E=    -406.0431315     t=   459585.4
Qu     114432 E=     -402.6140354783 steps=  609 RMS= 0.85875E-03 Markov E=    -406.0431315     t=   459587.8
Qu     114433 E=     -378.4644341020 steps=  790 RMS= 0.94514E-03 Markov E=    -406.0431315     t=   459590.9
Qu     114434 E=     -388.7102648352 steps=  473 RMS= 0.75413E-03 Markov E=    -406.0431315     t=   459592.5
Qu     114435 E=     -401.9627091680 steps=  562 RMS= 0.80021E-03 Markov E=    -406.0431315     t=   459594.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114436  did not converge
Qu     114436 E=   416275.2711571059 steps= 8281 RMS= 0.15706E-02 Markov E=    -406.0431315     t=   459641.2
Qu     114437 E=     -399.7528013669 steps=  377 RMS= 0.99473E-03 Markov E=    -406.0431315     t=   459642.3
Qu     114438 E=     -403.2470194893 steps=  727 RMS= 0.97049E-03 Markov E=    -406.0431315     t=   459645.3
Qu     114439 E=     -406.0431489861 steps=  596 RMS= 0.71083E-03 Markov E=    -406.0431315     t=   459647.6
Qu     114440 E=     -406.0431402725 steps=  611 RMS= 0.86342E-03 Markov E=    -406.0431490     t=   459650.0
Qu     114441 E=     -406.0431376703 steps=  366 RMS= 0.85350E-03 Markov E=    -406.0431403     t=   459651.1
Qu     114442 E=     -392.9586726811 steps=  531 RMS= 0.92890E-03 Markov E=    -406.0431377     t=   459652.9
Qu     114443 E=     -406.0431398421 steps=  424 RMS= 0.89708E-03 Markov E=    -406.0431377     t=   459654.3
Qu     114444 E=     -382.9748979344 steps=  808 RMS= 0.94784E-03 Markov E=    -406.0431398     t=   459657.7
Qu     114445 E=     -399.1237610936 steps=  464 RMS= 0.84527E-03 Markov E=    -406.0431398     t=   459659.2
Qu     114446 E=     -375.3327231474 steps=  585 RMS= 0.96390E-03 Markov E=    -406.0431398     t=   459661.4
Qu     114447 E=     -398.5886872375 steps=  417 RMS= 0.93185E-03 Markov E=    -406.0431398     t=   459662.7
Qu     114448 E=     -399.1237577159 steps=  428 RMS= 0.84697E-03 Markov E=    -406.0431398     t=   459664.0
Qu     114449 E=     -406.0431734246 steps=  588 RMS= 0.97173E-03 Markov E=    -406.0431398     t=   459666.2
Qu     114450 E=     -396.8652711096 steps=  570 RMS= 0.76248E-03 Markov E=    -406.0431734     t=   459668.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     114451 E=     -406.0431328909 steps=  416 RMS= 0.86183E-03 Markov E=    -406.0431734     t=   459669.7
Qu     114452 E=     -399.4509228815 steps=  475 RMS= 0.81240E-03 Markov E=    -406.0431329     t=   459671.3
Qu     114453 E=     -393.9339851740 steps=  652 RMS= 0.58830E-03 Markov E=    -406.0431329     t=   459673.8
Qu     114454 E=     -401.9457780817 steps=  809 RMS= 0.76266E-03 Markov E=    -406.0431329     t=   459677.2
Qu     114455 E=     -401.9608399764 steps=  662 RMS= 0.83800E-03 Markov E=    -406.0431329     t=   459679.8
Qu     114456 E=     -384.9177694288 steps=  654 RMS= 0.86743E-03 Markov E=    -406.0431329     t=   459682.2
Qu     114457 E=     -402.6140251562 steps=  456 RMS= 0.95321E-03 Markov E=    -406.0431329     t=   459683.7
Qu     114458 E=     -379.3644733147 steps=  513 RMS= 0.87223E-03 Markov E=    -406.0431329     t=   459685.5
Qu     114459 E=     -406.0431431954 steps=  509 RMS= 0.86413E-03 Markov E=    -406.0431329     t=   459687.2
Qu     114460 E=     -385.7122421927 steps=  574 RMS= 0.83142E-03 Markov E=    -406.0431432     t=   459689.3
WARNING - Quench  114461  did not converge
Qu     114461 E=  2152596.3390381230 steps=10000 RMS=  3.9519     Markov E=    -406.0431432     t=   459746.0
Qu     114462 E=     -387.1815125547 steps=  593 RMS= 0.99496E-03 Markov E=    -406.0431432     t=   459748.2
Qu     114463 E=     -386.3138661292 steps=  733 RMS= 0.78860E-03 Markov E=    -406.0431432     t=   459751.1
Qu     114464 E=     -400.1740567603 steps=  468 RMS= 0.78823E-03 Markov E=    -406.0431432     t=   459752.7
Qu     114465 E=     -406.0268586379 steps=  313 RMS= 0.81397E-03 Markov E=    -406.0431432     t=   459753.5
Qu     114466 E=     -389.5618859185 steps=  508 RMS= 0.95041E-03 Markov E=    -406.0268586     t=   459755.3
Qu     114467 E=     -400.1225477994 steps=  714 RMS= 0.99300E-03 Markov E=    -406.0268586     t=   459758.2
Qu     114468 E=     -390.7030316695 steps=  750 RMS= 0.95669E-03 Markov E=    -406.0268586     t=   459761.2
Qu     114469 E=     -388.8695156562 steps=  542 RMS= 0.88555E-03 Markov E=    -406.0268586     t=   459763.2
Qu     114470 E=     -385.8012687446 steps=  617 RMS= 0.69721E-03 Markov E=    -406.0268586     t=   459765.6
Qu     114471 E=     -406.0431046599 steps=  381 RMS= 0.99223E-03 Markov E=    -406.0268586     t=   459766.8
Qu     114472 E=     -390.7030317881 steps=  628 RMS= 0.91960E-03 Markov E=    -406.0431047     t=   459769.2
Qu     114473 E=     -391.6446981171 steps=  423 RMS= 0.89030E-03 Markov E=    -406.0431047     t=   459770.5
WARNING - Quench  114474  did not converge
Qu     114474 E=   966632.6781316744 steps=10000 RMS= 0.37322E-01 Markov E=    -406.0431047     t=   459827.1
Qu     114475 E=     -387.0928196359 steps= 1297 RMS= 0.98431E-03 Markov E=    -406.0431047     t=   459832.9
Qu     114476 E=     -403.5655216875 steps=  752 RMS= 0.98929E-03 Markov E=    -406.0431047     t=   459836.1
Qu     114477 E=     3309.0752572591 steps=  555 RMS= 0.93318E-03 Markov E=    -406.0431047     t=   459838.1
Qu     114478 E=     -403.4631489854 steps=  458 RMS= 0.88600E-03 Markov E=    -406.0431047     t=   459839.6
Qu     114479 E=     -406.0430952370 steps=  375 RMS= 0.90393E-03 Markov E=    -406.0431047     t=   459840.7
Qu     114480 E=     -399.1694694507 steps=  588 RMS= 0.81748E-03 Markov E=    -406.0430952     t=   459843.0
Qu     114481 E=     -400.8372964518 steps=  641 RMS= 0.96662E-03 Markov E=    -406.0430952     t=   459845.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench  114482  did not converge
Qu     114482 E=  1012996.3291380600 steps=10000 RMS=  1.1641     Markov E=    -406.0430952     t=   459901.4
Qu     114483 E=     -398.1143709364 steps=  797 RMS= 0.71151E-03 Markov E=    -406.0430952     t=   459904.8
Qu     114484 E=     -387.4430580638 steps=  553 RMS= 0.98402E-03 Markov E=    -406.0430952     t=   459906.8
Qu     114485 E=     -403.3608854958 steps=  639 RMS= 0.87273E-03 Markov E=    -406.0430952     t=   459909.3
Qu     114486 E=     -398.5886918062 steps=  855 RMS= 0.91150E-03 Markov E=    -406.0430952     t=   459913.0
Qu     114487 E=     -406.0431300365 steps=  481 RMS= 0.99625E-03 Markov E=    -406.0430952     t=   459914.7
Qu     114488 E=     -382.9797289462 steps=  760 RMS= 0.86059E-03 Markov E=    -406.0431300     t=   459917.8
Qu     114489 E=     -400.3212044462 steps=  391 RMS= 0.77948E-03 Markov E=    -406.0431300     t=   459919.0
Qu     114490 E=     -401.9626431949 steps=  410 RMS= 0.95879E-03 Markov E=    -406.0431300     t=   459920.3
Qu     114491 E=     -403.5655469354 steps=  507 RMS= 0.90033E-03 Markov E=    -406.0431300     t=   459922.1
Qu     114492 E=     -396.5471515129 steps=  439 RMS= 0.97829E-03 Markov E=    -403.5655469     t=   459923.6
Qu     114493 E=     -399.7410179102 steps=  374 RMS= 0.88572E-03 Markov E=    -403.5655469     t=   459924.7
Qu     114494 E=     -403.6075151846 steps=  820 RMS= 0.86617E-03 Markov E=    -403.5655469     t=   459928.1
Qu     114495 E=     -396.5259118275 steps=  476 RMS= 0.84742E-03 Markov E=    -403.6075152     t=   459929.7
Qu     114496 E=     -397.0409322196 steps=  540 RMS= 0.97505E-03 Markov E=    -403.6075152     t=   459931.7
Qu     114497 E=     -403.5655377847 steps=  353 RMS= 0.93694E-03 Markov E=    -403.6075152     t=   459932.7
Qu     114498 E=     -372.2367558341 steps=  742 RMS= 0.99774E-03 Markov E=    -403.5655378     t=   459935.7
Qu     114499 E=     -395.3740177715 steps=  637 RMS= 0.95639E-03 Markov E=    -403.5655378     t=   459938.3
Qu     114500 E=     -399.7480557716 steps=  626 RMS= 0.84802E-03 Markov E=    -403.5655378     t=   459940.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     114501 E=     -403.5654822492 steps=  652 RMS= 0.96162E-03 Markov E=    -403.5655378     t=   459943.3
Qu     114502 E=     -396.5471608255 steps=  607 RMS= 0.88171E-03 Markov E=    -403.5654822     t=   459945.6
Qu     114503 E=     -403.5655473677 steps=  428 RMS= 0.74160E-03 Markov E=    -403.5654822     t=   459947.0
Qu     114504 E=     -403.5655453413 steps=  483 RMS= 0.92269E-03 Markov E=    -403.5655474     t=   459948.6
Qu     114505 E=     -390.9902193674 steps=  768 RMS= 0.96441E-03 Markov E=    -403.5655453     t=   459951.8
Qu     114506 E=     -400.3398533177 steps=  754 RMS= 0.55410E-03 Markov E=    -403.5655453     t=   459955.0
Qu     114507 E=     -400.3398298130 steps=  423 RMS= 0.82979E-03 Markov E=    -400.3398533     t=   459956.3
Qu     114508 E=     -388.0989148531 steps=  755 RMS= 0.97596E-03 Markov E=    -400.3398298     t=   459959.4
Qu     114509 E=     -400.3398410612 steps=  405 RMS= 0.93461E-03 Markov E=    -400.3398298     t=   459960.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114510  did not converge
Qu     114510 E=  3856805.6535081710 steps= 4003 RMS= 0.70085E-01 Markov E=    -400.3398411     t=   459982.7
Qu     114511 E=     -399.1470496640 steps=  379 RMS= 0.84258E-03 Markov E=    -400.3398411     t=   459983.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114512  did not converge
Qu     114512 E=  1012913.1534934800 steps=  386 RMS=  567.86     Markov E=    -399.1470497     t=   459985.9
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
WARNING - Quench  114513  did not converge
Qu     114513 E=   940253.0986232288 steps=10000 RMS=  1.3445     Markov E=    -399.1470497     t=   460042.6
Qu     114514 E=     -383.7254277775 steps=  680 RMS= 0.99195E-03 Markov E=    -399.1470497     t=   460045.3
Qu     114515 E=     -397.8531657719 steps=  422 RMS= 0.87648E-03 Markov E=    -399.1470497     t=   460046.6
Qu     114516 E=     -389.4215236781 steps=  618 RMS= 0.99971E-03 Markov E=    -399.1470497     t=   460049.0
Qu     114517 E=     -379.8823579490 steps= 1120 RMS= 0.73914E-03 Markov E=    -399.1470497     t=   460054.1
Qu     114518 E=     -392.7739160823 steps=  464 RMS= 0.98519E-03 Markov E=    -399.1470497     t=   460055.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114519  did not converge
Qu     114519 E=   415893.1587713847 steps= 7845 RMS= 0.67584E-02 Markov E=    -399.1470497     t=   460100.3
Qu     114520 E=     -399.1470637065 steps=  352 RMS= 0.95835E-03 Markov E=    -399.1470497     t=   460101.4
Qu     114521 E=     -392.7548343661 steps=  819 RMS= 0.98583E-03 Markov E=    -399.1470637     t=   460105.1
Qu     114522 E=     -380.4208731724 steps=  681 RMS= 0.91649E-03 Markov E=    -399.1470637     t=   460107.9
Qu     114523 E=     -399.1470637505 steps=  382 RMS= 0.98635E-03 Markov E=    -399.1470637     t=   460109.1
Qu     114524 E=     -375.0073636289 steps=  943 RMS= 0.99142E-03 Markov E=    -399.1470638     t=   460113.0
Qu     114525 E=     -400.3398336832 steps=  681 RMS= 0.98534E-03 Markov E=    -399.1470638     t=   460115.8
Qu     114526 E=     -387.3510009165 steps=  458 RMS= 0.72744E-03 Markov E=    -400.3398337     t=   460117.3
Qu     114527 E=     -400.3397914730 steps=  558 RMS= 0.95211E-03 Markov E=    -400.3398337     t=   460119.4
Qu     114528 E=     -400.3398515956 steps=  417 RMS= 0.81527E-03 Markov E=    -400.3397915     t=   460120.7
Qu     114529 E=     -400.3398347686 steps=  451 RMS= 0.99336E-03 Markov E=    -400.3398516     t=   460122.2
Qu     114530 E=     -395.0423595814 steps=  542 RMS= 0.95891E-03 Markov E=    -400.3398348     t=   460124.2
Qu     114531 E=     -395.5272720363 steps=  651 RMS= 0.83667E-03 Markov E=    -400.3398348     t=   460126.8
Qu     114532 E=     -377.4824644442 steps=  782 RMS= 0.71526E-03 Markov E=    -400.3398348     t=   460130.0
Qu     114533 E=     -400.3398094527 steps=  309 RMS= 0.95729E-03 Markov E=    -400.3398348     t=   460130.8
Qu     114534 E=     -388.0816645911 steps=  598 RMS= 0.72424E-03 Markov E=    -400.3398095     t=   460133.1
Qu     114535 E=     -397.7895266725 steps=  579 RMS= 0.84927E-03 Markov E=    -400.3398095     t=   460135.2
Qu     114536 E=     -400.3260427793 steps=  673 RMS= 0.83226E-03 Markov E=    -400.3398095     t=   460137.9
Qu     114537 E=     -397.0699850145 steps=  392 RMS= 0.90894E-03 Markov E=    -400.3260428     t=   460139.1
Qu     114538 E=     -401.5854901736 steps=  445 RMS= 0.88927E-03 Markov E=    -400.3260428     t=   460140.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114539  did not converge
Qu     114539 E=   560226.4581902744 steps= 6895 RMS= 0.75701E-02 Markov E=    -401.5854902     t=   460180.2
Qu     114540 E=     -400.6913942992 steps=  678 RMS= 0.98429E-03 Markov E=    -401.5854902     t=   460182.9
Qu     114541 E=     -401.5854955755 steps=  399 RMS= 0.82348E-03 Markov E=    -400.6913943     t=   460184.1
WARNING - Quench  114542  did not converge
Qu     114542 E=  1808448.9439945550 steps=10000 RMS=  1.6878     Markov E=    -401.5854956     t=   460240.3
Qu     114543 E=     -403.5655367617 steps=  667 RMS= 0.77704E-03 Markov E=    -401.5854956     t=   460243.0
Qu     114544 E=     -396.9137204893 steps=  449 RMS= 0.67771E-03 Markov E=    -403.5655368     t=   460244.5
Qu     114545 E=     -403.5655400561 steps=  574 RMS= 0.78813E-03 Markov E=    -403.5655368     t=   460246.7
Qu     114546 E=     -403.5655351603 steps=  393 RMS= 0.93703E-03 Markov E=    -403.5655401     t=   460247.9
Qu     114547 E=     -403.5654723816 steps=  359 RMS= 0.97885E-03 Markov E=    -403.5655352     t=   460248.9
Qu     114548 E=     -403.5655416200 steps=  649 RMS= 0.96396E-03 Markov E=    -403.5654724     t=   460251.5
Qu     114549 E=     -402.9152016213 steps=  756 RMS= 0.59369E-03 Markov E=    -403.5655416     t=   460254.6
Qu     114550 E=     -395.9031693784 steps=  612 RMS= 0.93840E-03 Markov E=    -403.5655416     t=   460256.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     114551 E=     -396.5471573756 steps=  431 RMS= 0.85711E-03 Markov E=    -403.5655416     t=   460258.3
Qu     114552 E=     -403.5654738142 steps=  333 RMS= 0.96331E-03 Markov E=    -403.5655416     t=   460259.3
Qu     114553 E=     -396.2176871185 steps=  425 RMS= 0.98607E-03 Markov E=    -403.5654738     t=   460260.6
Qu     114554 E=     -393.0385226683 steps=  571 RMS= 0.99201E-03 Markov E=    -403.5654738     t=   460262.7
Qu     114555 E=     -400.9699667246 steps=  479 RMS= 0.97759E-03 Markov E=    -403.5654738     t=   460264.4
Qu     114556 E=     -399.7409959266 steps=  566 RMS= 0.95261E-03 Markov E=    -403.5654738     t=   460266.5
Qu     114557 E=     -403.5655340010 steps=  501 RMS= 0.97060E-03 Markov E=    -403.5654738     t=   460268.2
Qu     114558 E=     -396.5471585185 steps=  504 RMS= 0.93801E-03 Markov E=    -403.5655340     t=   460270.0
Qu     114559 E=     -370.3357609459 steps= 1247 RMS= 0.87395E-03 Markov E=    -403.5655340     t=   460275.8
Qu     114560 E=     -401.5854837072 steps=  621 RMS= 0.94433E-03 Markov E=    -403.5655340     t=   460278.2
Qu     114561 E=     -394.6698075373 steps=  635 RMS= 0.87831E-03 Markov E=    -401.5854837     t=   460280.7
Qu     114562 E=     -383.4712996317 steps=  420 RMS= 0.87377E-03 Markov E=    -401.5854837     t=   460282.0
Qu     114563 E=     -401.5855028604 steps=  408 RMS= 0.90200E-03 Markov E=    -401.5854837     t=   460283.3
Qu     114564 E=     -379.6483193241 steps=  898 RMS= 0.72759E-03 Markov E=    -401.5855029     t=   460287.0
Qu     114565 E=     -403.1427515419 steps=  700 RMS= 0.95400E-03 Markov E=    -401.5855029     t=   460289.9
Qu     114566 E=     -403.5655465531 steps=  452 RMS= 0.68689E-03 Markov E=    -403.1427515     t=   460291.4
Qu     114567 E=     3280.9377982704 steps=  817 RMS= 0.85643E-03 Markov E=    -403.5655466     t=   460294.8
Qu     114568 E=     -399.7410107421 steps=  383 RMS= 0.95016E-03 Markov E=    -403.5655466     t=   460296.0
Qu     114569 E=     -394.6820045447 steps=  614 RMS= 0.94267E-03 Markov E=    -403.5655466     t=   460298.4
Qu     114570 E=     -389.3394331591 steps=  426 RMS= 0.99978E-03 Markov E=    -403.5655466     t=   460299.7
Qu     114571 E=     -402.1711619486 steps=  435 RMS= 0.90617E-03 Markov E=    -403.5655466     t=   460301.1
Qu     114572 E=     -396.9469944102 steps=  570 RMS= 0.79731E-03 Markov E=    -403.5655466     t=   460303.3
Qu     114573 E=     -403.5655519307 steps=  553 RMS= 0.80662E-03 Markov E=    -403.5655466     t=   460305.3
Qu     114574 E=     -403.5660778758 steps=  926 RMS= 0.90450E-03 Markov E=    -403.5655519     t=   460309.5
Qu     114575 E=     -403.5655173527 steps=  651 RMS= 0.80154E-03 Markov E=    -403.5660779     t=   460312.1
Qu     114576 E=     -396.4926711467 steps=  437 RMS= 0.84835E-03 Markov E=    -403.5655174     t=   460313.5
Qu     114577 E=     -403.5655478036 steps=  719 RMS= 0.91493E-03 Markov E=    -403.5655174     t=   460316.5
Qu     114578 E=     -386.8389450982 steps=  698 RMS= 0.74985E-03 Markov E=    -403.5655478     t=   460319.2
Qu     114579 E=     -403.5655270166 steps=  645 RMS= 0.87219E-03 Markov E=    -403.5655478     t=   460321.8
Qu     114580 E=     -381.6499527554 steps=  586 RMS= 0.77220E-03 Markov E=    -403.5655270     t=   460323.9
Qu     114581 E=     -403.5655343448 steps=  712 RMS= 0.91178E-03 Markov E=    -403.5655270     t=   460326.7
Qu     114582 E=     -394.9892573630 steps=  562 RMS= 0.83627E-03 Markov E=    -403.5655343     t=   460328.8
Qu     114583 E=     -403.5655174346 steps=  390 RMS= 0.99131E-03 Markov E=    -403.5655343     t=   460330.0
Qu     114584 E=     -389.0074043754 steps=  502 RMS= 0.98998E-03 Markov E=    -403.5655174     t=   460331.7
Qu     114585 E=     -403.5655397742 steps=  388 RMS= 0.91924E-03 Markov E=    -403.5655174     t=   460332.9
Qu     114586 E=     -403.5654404212 steps=  380 RMS= 0.93398E-03 Markov E=    -403.5655398     t=   460334.1
Qu     114587 E=     -399.7410006628 steps=  455 RMS= 0.98104E-03 Markov E=    -403.5654404     t=   460335.6
Qu     114588 E=     -403.5655457506 steps=  442 RMS= 0.90271E-03 Markov E=    -403.5654404     t=   460337.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114589  did not converge
Qu     114589 E=     -366.5943238887 steps=  994 RMS= 0.79270E-02 Markov E=    -403.5655458     t=   460341.5
Qu     114590 E=     -387.6111465546 steps=  743 RMS= 0.84249E-03 Markov E=    -403.5655458     t=   460344.5
Qu     114591 E=     -399.5459104887 steps=  368 RMS= 0.78297E-03 Markov E=    -403.5655458     t=   460345.6
Qu     114592 E=     -403.5653381242 steps=  769 RMS= 0.86011E-03 Markov E=    -403.5655458     t=   460348.8
Qu     114593 E=     -396.5471476533 steps=  640 RMS= 0.86277E-03 Markov E=    -403.5653381     t=   460351.3
Qu     114594 E=     -399.7410266166 steps=  577 RMS= 0.86275E-03 Markov E=    -403.5653381     t=   460353.6
Qu     114595 E=     -380.4889525435 steps=  958 RMS= 0.91878E-03 Markov E=    -403.5653381     t=   460357.8
Qu     114596 E=     -390.3244045197 steps=  419 RMS= 0.85829E-03 Markov E=    -403.5653381     t=   460359.1
Qu     114597 E=     -397.3413187074 steps=  738 RMS= 0.59419E-03 Markov E=    -403.5653381     t=   460362.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114598  did not converge
Qu     114598 E=   558224.0303862034 steps= 6054 RMS= 0.65411E-02 Markov E=    -403.5653381     t=   460395.7
Qu     114599 E=     -396.5259074667 steps=  562 RMS= 0.74933E-03 Markov E=    -403.5653381     t=   460397.9
Qu     114600 E=     -403.5655257276 steps=  424 RMS= 0.92491E-03 Markov E=    -403.5653381     t=   460399.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     114601 E=     -389.0928261758 steps= 1049 RMS= 0.83280E-03 Markov E=    -403.5655257     t=   460404.3
Qu     114602 E=     -376.8463242570 steps= 1067 RMS= 0.77585E-03 Markov E=    -403.5655257     t=   460409.1
Qu     114603 E=     -401.6870855552 steps=  393 RMS= 0.97610E-03 Markov E=    -403.5655257     t=   460410.3
Qu     114604 E=     -396.5471743788 steps= 1176 RMS= 0.81310E-03 Markov E=    -403.5655257     t=   460415.9
Qu     114605 E=     -384.5955711374 steps=  576 RMS= 0.97718E-03 Markov E=    -403.5655257     t=   460418.0
Qu     114606 E=     -363.8006562372 steps= 1110 RMS= 0.55343E-03 Markov E=    -403.5655257     t=   460423.2
Qu     114607 E=     -379.9267229641 steps=  746 RMS= 0.82941E-03 Markov E=    -403.5655257     t=   460426.2
Qu     114608 E=     -403.5655232970 steps=  530 RMS= 0.94471E-03 Markov E=    -403.5655257     t=   460428.1
Qu     114609 E=     -387.4984387683 steps=  824 RMS= 0.85137E-03 Markov E=    -403.5655233     t=   460431.5
Qu     114610 E=     -403.5655365683 steps=  602 RMS= 0.79912E-03 Markov E=    -403.5655233     t=   460433.8
Qu     114611 E=     -395.0496531076 steps=  956 RMS= 0.85813E-03 Markov E=    -403.5655366     t=   460437.9
Qu     114612 E=     -382.0851196411 steps=  998 RMS= 0.97927E-03 Markov E=    -403.5655366     t=   460442.4
Qu     114613 E=     -399.0392045911 steps=  618 RMS= 0.83205E-03 Markov E=    -403.5655366     t=   460444.8
Qu     114614 E=     -387.6738826919 steps=  908 RMS= 0.96385E-03 Markov E=    -403.5655366     t=   460448.8
Qu     114615 E=     -403.5655321015 steps=  401 RMS= 0.93923E-03 Markov E=    -403.5655366     t=   460450.0
Qu     114616 E=     -403.5655025443 steps=  319 RMS= 0.91592E-03 Markov E=    -403.5655321     t=   460450.9
Qu     114617 E=     -397.0779960470 steps=  721 RMS= 0.95052E-03 Markov E=    -403.5655025     t=   460453.8
Qu     114618 E=     -404.3273769970 steps=  926 RMS= 0.96598E-03 Markov E=    -403.5655025     t=   460458.0
Qu     114619 E=     -404.3179096603 steps=  384 RMS= 0.92729E-03 Markov E=    -404.3273770     t=   460459.2
Qu     114620 E=     -382.9020802413 steps=  362 RMS= 0.94732E-03 Markov E=    -404.3179097     t=   460460.2
Qu     114621 E=     -394.5654514835 steps=  521 RMS= 0.99683E-03 Markov E=    -404.3179097     t=   460462.1
Qu     114622 E=     -404.3179108166 steps=  437 RMS= 0.97454E-03 Markov E=    -404.3179097     t=   460463.5
Qu     114623 E=     -399.7812947279 steps=  838 RMS= 0.92612E-03 Markov E=    -404.3179108     t=   460467.1
Qu     114624 E=     -404.3179022099 steps=  346 RMS= 0.86969E-03 Markov E=    -404.3179108     t=   460468.1
Qu     114625 E=     2101.4936359302 steps=  520 RMS= 0.89875E-03 Markov E=    -404.3179022     t=   460470.0
Qu     114626 E=     -403.5655454142 steps=  696 RMS= 0.78188E-03 Markov E=    -404.3179022     t=   460472.8
Qu     114627 E=     -404.3179091478 steps=  388 RMS= 0.91820E-03 Markov E=    -404.3179022     t=   460474.0
Qu     114628 E=     -396.2192912497 steps=  829 RMS= 0.85925E-03 Markov E=    -404.3179091     t=   460477.6
Qu     114629 E=     -404.3179171196 steps=  545 RMS= 0.99755E-03 Markov E=    -404.3179091     t=   460479.7
Qu     114630 E=     -378.0006382325 steps=  789 RMS= 0.88188E-03 Markov E=    -404.3179171     t=   460482.9
Qu     114631 E=     -385.7256563321 steps=  576 RMS= 0.95362E-03 Markov E=    -404.3179171     t=   460484.9
Qu     114632 E=     -404.0839578630 steps=  403 RMS= 0.96650E-03 Markov E=    -404.3179171     t=   460486.2
Qu     114633 E=     -395.5107091411 steps=  393 RMS= 0.86783E-03 Markov E=    -404.0839579     t=   460487.4
Qu     114634 E=     -404.0839575318 steps=  342 RMS= 0.96043E-03 Markov E=    -404.0839579     t=   460488.4
Qu     114635 E=     -394.6974759827 steps=  504 RMS= 0.91955E-03 Markov E=    -404.0839575     t=   460490.2
Qu     114636 E=     -373.2427630449 steps=  741 RMS= 0.96494E-03 Markov E=    -404.0839575     t=   460493.2
Qu     114637 E=     -384.3642361020 steps=  818 RMS= 0.79176E-03 Markov E=    -404.0839575     t=   460496.6
Qu     114638 E=     -404.0839711355 steps=  263 RMS= 0.88878E-03 Markov E=    -404.0839575     t=   460497.3
WARNING - Quench  114639  did not converge
Qu     114639 E= 16058356.2549020000 steps=10000 RMS=  11.011     Markov E=    -404.0839711     t=   460556.3
Qu     114640 E=     -396.0805666377 steps=  498 RMS= 0.99965E-03 Markov E=    -404.0839711     t=   460557.9
Qu     114641 E=     -402.1825915531 steps=  366 RMS= 0.86522E-03 Markov E=    -404.0839711     t=   460559.0
Qu     114642 E=     -395.9200658349 steps=  374 RMS= 0.97676E-03 Markov E=    -404.0839711     t=   460560.1
Qu     114643 E=     -397.4270174944 steps=  374 RMS= 0.80573E-03 Markov E=    -404.0839711     t=   460561.2
Qu     114644 E=     -404.0839577682 steps=  316 RMS= 0.93281E-03 Markov E=    -404.0839711     t=   460562.1
Qu     114645 E=     -396.8560627728 steps=  388 RMS= 0.86488E-03 Markov E=    -404.0839578     t=   460563.3
Qu     114646 E=     -392.3883539357 steps=  656 RMS= 0.94353E-03 Markov E=    -404.0839578     t=   460565.9
Qu     114647 E=     -401.2874858134 steps=  425 RMS= 0.80011E-03 Markov E=    -404.0839578     t=   460567.2
Qu     114648 E=     -402.8694077334 steps=  648 RMS= 0.65221E-03 Markov E=    -404.0839578     t=   460569.8
Qu     114649 E=     -385.1879710293 steps=  536 RMS= 0.94667E-03 Markov E=    -404.0839578     t=   460571.6
Qu     114650 E=     -386.7014634707 steps=  877 RMS= 0.90021E-03 Markov E=    -404.0839578     t=   460575.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     114651 E=     -377.5766991076 steps=  739 RMS= 0.83045E-03 Markov E=    -404.0839578     t=   460578.4
Qu     114652 E=     -404.0839544200 steps=  400 RMS= 0.96927E-03 Markov E=    -404.0839578     t=   460579.6
Qu     114653 E=     -403.2975390618 steps=  397 RMS= 0.87846E-03 Markov E=    -404.0839544     t=   460580.8
Qu     114654 E=     -385.3753291132 steps=  455 RMS= 0.96417E-03 Markov E=    -404.0839544     t=   460582.2
Qu     114655 E=     -401.3251805510 steps=  372 RMS= 0.73452E-03 Markov E=    -404.0839544     t=   460583.3
Qu     114656 E=     -403.2976348737 steps=  465 RMS= 0.97893E-03 Markov E=    -404.0839544     t=   460584.9
Qu     114657 E=     -388.5991956816 steps=  378 RMS= 0.99025E-03 Markov E=    -404.0839544     t=   460586.0
Qu     114658 E=     -403.2976297834 steps=  484 RMS= 0.81333E-03 Markov E=    -404.0839544     t=   460587.6
Qu     114659 E=     -394.4404705943 steps=  507 RMS= 0.88442E-03 Markov E=    -404.0839544     t=   460589.4
Qu     114660 E=     -365.6427276294 steps=  924 RMS= 0.74104E-03 Markov E=    -404.0839544     t=   460593.4
Qu     114661 E=     -387.0849377057 steps=  622 RMS= 0.95962E-03 Markov E=    -404.0839544     t=   460595.8
Qu     114662 E=     -403.2976298874 steps=  372 RMS= 0.98791E-03 Markov E=    -404.0839544     t=   460596.9
Qu     114663 E=     -380.4425003270 steps=  863 RMS= 0.64549E-03 Markov E=    -403.2976299     t=   460600.5
Qu     114664 E=     -401.6265378944 steps=  530 RMS= 0.88193E-03 Markov E=    -403.2976299     t=   460602.4
Qu     114665 E=     -403.2992358693 steps=  947 RMS= 0.47609E-03 Markov E=    -403.2976299     t=   460606.6
Qu     114666 E=     -394.1103081410 steps=  827 RMS= 0.84154E-03 Markov E=    -403.2992359     t=   460610.1
Qu     114667 E=     -403.2976396702 steps=  498 RMS= 0.93467E-03 Markov E=    -403.2992359     t=   460611.9
Qu     114668 E=     3302.0032357345 steps=  800 RMS= 0.96861E-03 Markov E=    -403.2976397     t=   460615.2
Qu     114669 E=     -403.2976214582 steps=  658 RMS= 0.97541E-03 Markov E=    -403.2976397     t=   460617.8
Qu     114670 E=     -395.7106326865 steps=  500 RMS= 0.81815E-03 Markov E=    -403.2976215     t=   460619.6
Qu     114671 E=     -398.8271867678 steps=  354 RMS= 0.80469E-03 Markov E=    -403.2976215     t=   460620.6
Qu     114672 E=     -396.4951755702 steps=  428 RMS= 0.80258E-03 Markov E=    -403.2976215     t=   460622.0
Qu     114673 E=     -395.9514182949 steps=  469 RMS= 0.92738E-03 Markov E=    -403.2976215     t=   460623.6
Qu     114674 E=     -385.0967744678 steps=  623 RMS= 0.93638E-03 Markov E=    -403.2976215     t=   460626.0
WARNING - Quench  114675  did not converge
Qu     114675 E=  1752609.3398229390 steps=10000 RMS= 0.44631     Markov E=    -403.2976215     t=   460680.6
Qu     114676 E=     -387.0654066391 steps=  563 RMS= 0.85818E-03 Markov E=    -403.2976215     t=   460682.7
Qu     114677 E=     -403.2975777308 steps=  462 RMS= 0.94516E-03 Markov E=    -403.2976215     t=   460684.2
Qu     114678 E=     -387.1584504444 steps=  748 RMS= 0.98086E-03 Markov E=    -403.2975777     t=   460687.4
Qu     114679 E=     -388.5791603011 steps=  740 RMS= 0.95155E-03 Markov E=    -403.2975777     t=   460690.5
Qu     114680 E=     -403.2991588216 steps=  911 RMS= 0.69438E-03 Markov E=    -403.2975777     t=   460694.5
Qu     114681 E=     -392.5870504910 steps=  429 RMS= 0.97830E-03 Markov E=    -403.2991588     t=   460695.8
Qu     114682 E=     -397.2928415968 steps=  394 RMS= 0.86653E-03 Markov E=    -403.2991588     t=   460697.0
Qu     114683 E=     -403.2976392511 steps=  382 RMS= 0.78032E-03 Markov E=    -403.2991588     t=   460698.2
Qu     114684 E=     3303.6045605394 steps=  697 RMS= 0.75413E-03 Markov E=    -403.2976393     t=   460700.9
Qu     114685 E=     -379.0507550381 steps=  492 RMS= 0.94597E-03 Markov E=    -403.2976393     t=   460702.6
Qu     114686 E=     -396.2838598495 steps=  671 RMS= 0.89888E-03 Markov E=    -403.2976393     t=   460705.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114687  did not converge
Qu     114687 E=   996041.5360691776 steps= 4818 RMS= 0.12404E-01 Markov E=    -403.2976393     t=   460732.0
Qu     114688 E=     -386.5767737348 steps=  937 RMS= 0.93026E-03 Markov E=    -403.2976393     t=   460736.1
Qu     114689 E=     -388.5992270539 steps=  489 RMS= 0.78753E-03 Markov E=    -403.2976393     t=   460737.8
Qu     114690 E=     -403.2976431009 steps=  438 RMS= 0.61867E-03 Markov E=    -403.2976393     t=   460739.2
Qu     114691 E=     -402.9333227913 steps=  810 RMS= 0.86449E-03 Markov E=    -403.2976431     t=   460742.5
Qu     114692 E=     -389.6072377816 steps=  467 RMS= 0.88972E-03 Markov E=    -402.9333228     t=   460744.1
Qu     114693 E=     -397.4269904737 steps=  364 RMS= 0.97226E-03 Markov E=    -402.9333228     t=   460745.2
Qu     114694 E=     -398.8353739070 steps=  507 RMS= 0.71652E-03 Markov E=    -402.9333228     t=   460747.0
Qu     114695 E=     -382.7104992672 steps=  526 RMS= 0.75735E-03 Markov E=    -402.9333228     t=   460748.8
Qu     114696 E=     -399.5509590865 steps=  460 RMS= 0.75833E-03 Markov E=    -402.9333228     t=   460750.4
Qu     114697 E=     -393.1533271458 steps=  894 RMS= 0.98661E-03 Markov E=    -402.9333228     t=   460754.2
Qu     114698 E=     -403.2976367793 steps=  460 RMS= 0.63977E-03 Markov E=    -402.9333228     t=   460755.7
Qu     114699 E=     -382.5055134229 steps=  742 RMS= 0.83611E-03 Markov E=    -403.2976368     t=   460758.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114700  did not converge
Qu     114700 E=   429941.8523190607 steps= 5466 RMS= 0.96898E-02 Markov E=    -403.2976368     t=   460789.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     114701 E=     -398.5950632024 steps=  429 RMS= 0.79846E-03 Markov E=    -403.2976368     t=   460790.8
Qu     114702 E=     -398.5950540414 steps=  352 RMS= 0.96819E-03 Markov E=    -398.5950632     t=   460791.9
Qu     114703 E=     -384.9946014864 steps=  953 RMS= 0.95628E-03 Markov E=    -398.5950540     t=   460796.1
Qu     114704 E=     -403.0610428748 steps=  621 RMS= 0.74155E-03 Markov E=    -398.5950540     t=   460798.5
Qu     114705 E=     -399.9754436254 steps=  422 RMS= 0.96791E-03 Markov E=    -403.0610429     t=   460799.8
Qu     114706 E=     -387.7609367688 steps=  531 RMS= 0.98374E-03 Markov E=    -399.9754436     t=   460801.6
Qu     114707 E=     -399.2758062539 steps=  563 RMS= 0.85416E-03 Markov E=    -399.9754436     t=   460803.8
Qu     114708 E=     -403.0617972325 steps=  326 RMS= 0.87440E-03 Markov E=    -399.9754436     t=   460804.7
Qu     114709 E=     -395.4169238517 steps=  398 RMS= 0.99024E-03 Markov E=    -403.0617972     t=   460805.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114710  did not converge
Qu     114710 E=  1013181.8283080590 steps= 8461 RMS= 0.10637E-01 Markov E=    -403.0617972     t=   460854.1
Qu     114711 E=     2971.5520303041 steps=  504 RMS= 0.91297E-03 Markov E=    -403.0617972     t=   460855.9
Qu     114712 E=     -397.1967711462 steps=  518 RMS= 0.91007E-03 Markov E=    -403.0617972     t=   460857.8
Qu     114713 E=     -403.0617197776 steps=  285 RMS= 0.99626E-03 Markov E=    -403.0617972     t=   460858.5
Qu     114714 E=     2985.3017149350 steps=  574 RMS= 0.69726E-03 Markov E=    -403.0617198     t=   460860.7
Qu     114715 E=     -379.4471838116 steps=  822 RMS= 0.80131E-03 Markov E=    -403.0617198     t=   460864.3
Qu     114716 E=     -400.3395499732 steps=  862 RMS= 0.58478E-03 Markov E=    -403.0617198     t=   460868.1
Qu     114717 E=     -399.3739256904 steps=  403 RMS= 0.92646E-03 Markov E=    -403.0617198     t=   460869.4
Qu     114718 E=     -398.9777586530 steps=  586 RMS= 0.93692E-03 Markov E=    -399.3739257     t=   460871.6
Qu     114719 E=     -398.9777573202 steps=  482 RMS= 0.77831E-03 Markov E=    -398.9777587     t=   460873.3
Qu     114720 E=     -398.9777597146 steps=  532 RMS= 0.95313E-03 Markov E=    -398.9777573     t=   460875.2
Qu     114721 E=     -397.4602647238 steps=  686 RMS= 0.81977E-03 Markov E=    -398.9777597     t=   460878.0
Qu     114722 E=     -397.5027487457 steps=  452 RMS= 0.88735E-03 Markov E=    -397.4602647     t=   460879.5
Qu     114723 E=     -398.9777589691 steps=  439 RMS= 0.98900E-03 Markov E=    -397.5027487     t=   460880.9
Qu     114724 E=   146582.1893420434 steps= 2972 RMS= 0.98950E-03 Markov E=    -398.9777590     t=   460897.0
Qu     114725 E=     -398.9689178526 steps=  526 RMS= 0.96116E-03 Markov E=    -398.9777590     t=   460898.9
WARNING - Quench  114726  did not converge
Qu     114726 E=  1178442.2015391130 steps=10000 RMS= 0.91854E-01 Markov E=    -398.9689179     t=   460956.1
Qu     114727 E=     -397.3664175618 steps=  602 RMS= 0.83587E-03 Markov E=    -398.9689179     t=   460958.4
Qu     114728 E=     -372.2326417943 steps=  704 RMS= 0.80639E-03 Markov E=    -398.9689179     t=   460961.3
Qu     114729 E=     -399.1745520061 steps=  742 RMS= 0.91009E-03 Markov E=    -398.9689179     t=   460964.4
Qu     114730 E=     -389.3893350815 steps=  905 RMS= 0.98721E-03 Markov E=    -399.1745520     t=   460968.2
Qu     114731 E=     -399.0267027827 steps=  387 RMS= 0.96372E-03 Markov E=    -399.1745520     t=   460969.3
Qu     114732 E=     -399.0266911526 steps=  368 RMS= 0.86276E-03 Markov E=    -399.0267028     t=   460970.4
Qu     114733 E=     -398.6320251171 steps=  630 RMS= 0.88555E-03 Markov E=    -399.0266912     t=   460972.9
Qu     114734 E=     -394.8226822413 steps=  444 RMS= 0.78619E-03 Markov E=    -399.0266912     t=   460974.3
Qu     114735 E=     -396.6768044385 steps=  452 RMS= 0.95304E-03 Markov E=    -399.0266912     t=   460975.8
Qu     114736 E=     3287.1861771425 steps=  688 RMS= 0.99153E-03 Markov E=    -396.6768044     t=   460978.5
Qu     114737 E=     -396.6767923004 steps=  416 RMS= 0.99727E-03 Markov E=    -396.6768044     t=   460979.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114738  did not converge
Qu     114738 E=  1013191.9317561390 steps= 6610 RMS= 0.21915E-01 Markov E=    -396.6767923     t=   461017.2
Qu     114739 E=     -397.6081336780 steps=  712 RMS= 0.70279E-03 Markov E=    -396.6767923     t=   461020.2
Qu     114740 E=     -397.6030291365 steps=  591 RMS= 0.81406E-03 Markov E=    -397.6081337     t=   461022.5
Qu     114741 E=     -393.3016134257 steps=  664 RMS= 0.78610E-03 Markov E=    -397.6030291     t=   461025.2
Qu     114742 E=     -389.4363563750 steps=  505 RMS= 0.95128E-03 Markov E=    -393.3016134     t=   461027.0
Qu     114743 E=     -392.3953939255 steps=  747 RMS= 0.90335E-03 Markov E=    -393.3016134     t=   461030.2
Qu     114744 E=     -393.3016150150 steps=  498 RMS= 0.55234E-03 Markov E=    -393.3016134     t=   461031.9
Qu     114745 E=     -396.5534506951 steps=  562 RMS= 0.97525E-03 Markov E=    -393.3016150     t=   461034.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114746  did not converge
Qu     114746 E=   415749.1081118464 steps= 8229 RMS= 0.19223E-02 Markov E=    -396.5534507     t=   461080.2
Qu     114747 E=     -390.8556025485 steps=  521 RMS= 0.77969E-03 Markov E=    -396.5534507     t=   461082.1
Qu     114748 E=     -392.8142850530 steps=  440 RMS= 0.92939E-03 Markov E=    -396.5534507     t=   461083.5
Qu     114749 E=     -396.5534152903 steps=  604 RMS= 0.95925E-03 Markov E=    -396.5534507     t=   461085.8
Qu     114750 E=     -387.4943036537 steps=  655 RMS= 0.83994E-03 Markov E=    -396.5534153     t=   461088.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     114751 E=     -372.8685687407 steps=  706 RMS= 0.95656E-03 Markov E=    -396.5534153     t=   461091.2
Qu     114752 E=     -390.2673373943 steps=  418 RMS= 0.96814E-03 Markov E=    -396.5534153     t=   461092.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114753  did not converge
Qu     114753 E=     -392.8969876692 steps=  996 RMS=  5.1927     Markov E=    -396.5534153     t=   461097.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114754  did not converge
Qu     114754 E=   600945.9713426435 steps= 7647 RMS= 0.11789E-01 Markov E=    -396.5534153     t=   461141.1
Qu     114755 E=     -396.5534130426 steps=  579 RMS= 0.47908E-03 Markov E=    -396.5534153     t=   461143.3
Qu     114756 E=     -396.5534667176 steps=  736 RMS= 0.84687E-03 Markov E=    -396.5534130     t=   461146.3
Qu     114757 E=     -398.4211142525 steps=  331 RMS= 0.98273E-03 Markov E=    -396.5534667     t=   461147.2
Qu     114758 E=     -394.8707666837 steps=  693 RMS= 0.76492E-03 Markov E=    -398.4211143     t=   461150.1
Qu     114759 E=     -398.4211467849 steps=  545 RMS= 0.85481E-03 Markov E=    -398.4211143     t=   461152.1
Qu     114760 E=     -376.1929782240 steps=  683 RMS= 0.97322E-03 Markov E=    -398.4211468     t=   461154.8
Qu     114761 E=     -398.4211219242 steps=  349 RMS= 0.79375E-03 Markov E=    -398.4211468     t=   461155.8
Qu     114762 E=     -398.4211593949 steps=  766 RMS= 0.91762E-03 Markov E=    -398.4211219     t=   461159.0
WARNING - Quench  114763  did not converge
Qu     114763 E=  1752606.9861256890 steps=10000 RMS=  1.9992     Markov E=    -398.4211594     t=   461215.7
Qu     114764 E=     -398.4211592605 steps=  440 RMS= 0.98525E-03 Markov E=    -398.4211594     t=   461217.1
Qu     114765 E=   403038.4414642303 steps= 8083 RMS= 0.95917E-03 Markov E=    -398.4211593     t=   461263.2
Qu     114766 E=     -396.9367246985 steps=  772 RMS= 0.99164E-03 Markov E=    -398.4211593     t=   461266.6
Qu     114767 E=     -397.9045269893 steps=  715 RMS= 0.99644E-03 Markov E=    -398.4211593     t=   461269.5
Qu     114768 E=     -391.9870748094 steps=  769 RMS= 0.98863E-03 Markov E=    -397.9045270     t=   461272.7
Qu     114769 E=     -400.7213585989 steps=  546 RMS= 0.86058E-03 Markov E=    -397.9045270     t=   461274.7
Qu     114770 E=     -391.7098322660 steps=  481 RMS= 0.84539E-03 Markov E=    -400.7213586     t=   461276.4
Qu     114771 E=     -400.7203265974 steps=  498 RMS= 0.62475E-03 Markov E=    -400.7213586     t=   461278.2
Qu     114772 E=     -400.6084578503 steps=  651 RMS= 0.93545E-03 Markov E=    -400.7203266     t=   461280.7
Qu     114773 E=     -380.6161747553 steps=  615 RMS= 0.73235E-03 Markov E=    -400.6084579     t=   461283.1
Qu     114774 E=     -400.7664832741 steps=  690 RMS= 0.79169E-03 Markov E=    -400.6084579     t=   461286.0
Qu     114775 E=     -400.7203274409 steps=  602 RMS= 0.67786E-03 Markov E=    -400.7664833     t=   461288.3
Qu     114776 E=     -399.9120073738 steps=  515 RMS= 0.86565E-03 Markov E=    -400.7203274     t=   461290.2
Qu     114777 E=     -399.9119842452 steps=  369 RMS= 0.96831E-03 Markov E=    -399.9120074     t=   461291.3
Qu     114778 E=     -396.2152842345 steps=  583 RMS= 0.93776E-03 Markov E=    -399.9119842     t=   461293.5
Qu     114779 E=     -399.9120062393 steps=  412 RMS= 0.94063E-03 Markov E=    -399.9119842     t=   461294.8
Qu     114780 E=     -393.6581694608 steps=  355 RMS= 0.90207E-03 Markov E=    -399.9120062     t=   461295.8
Qu     114781 E=     -397.8904168227 steps=  449 RMS= 0.96504E-03 Markov E=    -399.9120062     t=   461297.3
Qu     114782 E=     -400.0255942126 steps=  495 RMS= 0.80143E-03 Markov E=    -399.9120062     t=   461299.1
Qu     114783 E=     -394.2983688668 steps=  357 RMS= 0.97867E-03 Markov E=    -400.0255942     t=   461300.2
Qu     114784 E=     -403.3650451107 steps=  407 RMS= 0.96502E-03 Markov E=    -400.0255942     t=   461301.5
Qu     114785 E=     -400.9572105011 steps=  466 RMS= 0.88748E-03 Markov E=    -403.3650451     t=   461303.0
Qu     114786 E=     -378.1345398074 steps=  955 RMS= 0.85015E-03 Markov E=    -403.3650451     t=   461307.4
Qu     114787 E=     -400.4320962533 steps=  464 RMS= 0.99672E-03 Markov E=    -403.3650451     t=   461309.0
Qu     114788 E=     -394.6271537980 steps=  540 RMS= 0.83756E-03 Markov E=    -403.3650451     t=   461311.0
Qu     114789 E=     -398.1912767692 steps=  485 RMS= 0.94181E-03 Markov E=    -403.3650451     t=   461312.6
Qu     114790 E=     -345.6607274420 steps=  656 RMS= 0.81884E-03 Markov E=    -403.3650451     t=   461315.2
Qu     114791 E=     -400.6015078772 steps=  961 RMS= 0.87208E-03 Markov E=    -403.3650451     t=   461319.5
Qu     114792 E=     -388.1296309075 steps=  807 RMS= 0.87384E-03 Markov E=    -400.6015079     t=   461322.8
WARNING - Quench  114793  did not converge
Qu     114793 E=   966636.9828742165 steps=10000 RMS=  1.3863     Markov E=    -400.6015079     t=   461379.8
Qu     114794 E=     -398.7305119941 steps=  531 RMS= 0.71602E-03 Markov E=    -400.6015079     t=   461381.7
Qu     114795 E=     -397.8904365255 steps=  509 RMS= 0.94151E-03 Markov E=    -398.7305120     t=   461383.6
Qu     114796 E=     -403.3650432758 steps=  340 RMS= 0.99092E-03 Markov E=    -398.7305120     t=   461384.6
Qu     114797 E=     -402.6140038136 steps=  449 RMS= 0.98001E-03 Markov E=    -403.3650433     t=   461386.1
Qu     114798 E=     -393.7864279295 steps=  561 RMS= 0.97539E-03 Markov E=    -402.6140038     t=   461388.2
Qu     114799 E=     -386.6744807484 steps=  555 RMS= 0.93695E-03 Markov E=    -402.6140038     t=   461390.1
Qu     114800 E=     -402.6140220803 steps=  408 RMS= 0.94820E-03 Markov E=    -402.6140038     t=   461391.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  114801  did not converge
Qu     114801 E=  1729096.9282388200 steps=10000 RMS= 0.64457     Markov E=    -402.6140221     t=   461448.2
Qu     114802 E=     -394.8479958622 steps=  343 RMS= 0.73342E-03 Markov E=    -402.6140221     t=   461449.2
Qu     114803 E=     -361.2797574484 steps= 1110 RMS= 0.84349E-03 Markov E=    -402.6140221     t=   461454.2
Qu     114804 E=     -392.4842015335 steps=  645 RMS= 0.88828E-03 Markov E=    -402.6140221     t=   461456.9
Qu     114805 E=     -402.6140101222 steps=  354 RMS= 0.77405E-03 Markov E=    -402.6140221     t=   461457.9
Qu     114806 E=     -400.0574065512 steps=  505 RMS= 0.98999E-03 Markov E=    -402.6140101     t=   461459.7
Qu     114807 E=     -401.7663254962 steps=  373 RMS= 0.95631E-03 Markov E=    -400.0574066     t=   461460.8
Qu     114808 E=     -394.4188424474 steps=  624 RMS= 0.97074E-03 Markov E=    -401.7663255     t=   461463.2
Qu     114809 E=     -401.7663544330 steps=  409 RMS= 0.96807E-03 Markov E=    -401.7663255     t=   461464.5
Qu     114810 E=     -400.9571903862 steps=  390 RMS= 0.93278E-03 Markov E=    -401.7663544     t=   461465.7
Qu     114811 E=     -398.7303791896 steps=  388 RMS= 0.96935E-03 Markov E=    -400.9571904     t=   461466.9
Qu     114812 E=     -392.9537527438 steps=  856 RMS= 0.65730E-03 Markov E=    -400.9571904     t=   461470.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     114813 E=   416503.1125264347 steps= 8378 RMS= 0.98905E-03 Markov E=    -400.9571904     t=   461518.3
Qu     114814 E=     -401.2552445012 steps=  446 RMS= 0.76349E-03 Markov E=    -400.9571904     t=   461519.7
Qu     114815 E=     -394.5142763964 steps=  657 RMS= 0.90500E-03 Markov E=    -401.2552445     t=   461522.3
Qu     114816 E=     -400.9586852578 steps=  506 RMS= 0.78229E-03 Markov E=    -401.2552445     t=   461524.1
Qu     114817 E=     -403.3650311319 steps=  406 RMS= 0.94763E-03 Markov E=    -400.9586853     t=   461525.4
Qu     114818 E=     -400.9415685135 steps=  601 RMS= 0.98329E-03 Markov E=    -403.3650311     t=   461527.7
Qu     114819 E=     -395.2020075117 steps=  663 RMS= 0.97840E-03 Markov E=    -400.9415685     t=   461530.4
Qu     114820 E=     -398.1517536895 steps=  513 RMS= 0.83965E-03 Markov E=    -400.9415685     t=   461532.2
Qu     114821 E=     -376.5617807695 steps=  818 RMS= 0.74461E-03 Markov E=    -400.9415685     t=   461535.6
WARNING - Quench  114822  did not converge
Qu     114822 E=  1264654.4725087450 steps=10000 RMS= 0.90269     Markov E=    -400.9415685     t=   461592.1
WARNING - Quench  114823  did not converge
Qu     114823 E=  1013018.4711037620 steps=10000 RMS=  10.823     Markov E=    -400.9415685     t=   461647.8
Qu     114824 E=     -400.2778195800 steps=  495 RMS= 0.95519E-03 Markov E=    -400.9415685     t=   461649.5
Qu     114825 E=     -395.5246796502 steps=  315 RMS= 0.94908E-03 Markov E=    -400.2778196     t=   461650.4
Qu     114826 E=     -387.0786877511 steps=  996 RMS= 0.91933E-03 Markov E=    -400.2778196     t=   461654.9
Qu     114827 E=     -398.1930245709 steps=  458 RMS= 0.64160E-03 Markov E=    -400.2778196     t=   461656.4
Qu     114828 E=     -395.9413836702 steps=  498 RMS= 0.81752E-03 Markov E=    -400.2778196     t=   461658.2
Qu     114829 E=     -398.9385790876 steps=  480 RMS= 0.66010E-03 Markov E=    -400.2778196     t=   461659.8
Qu     114830 E=     -394.6271144772 steps=  567 RMS= 0.90468E-03 Markov E=    -400.2778196     t=   461661.9
Qu     114831 E=     -399.6600802986 steps=  425 RMS= 0.94694E-03 Markov E=    -400.2778196     t=   461663.3
Qu     114832 E=     -392.3816085605 steps=  494 RMS= 0.81908E-03 Markov E=    -400.2778196     t=   461665.0
Qu     114833 E=     -380.4582806425 steps=  839 RMS= 0.97852E-03 Markov E=    -400.2778196     t=   461668.5
Qu     114834 E=     -398.8372173206 steps=  510 RMS= 0.98588E-03 Markov E=    -400.2778196     t=   461670.3
Qu     114835 E=     -381.1329926937 steps=  997 RMS= 0.93627E-03 Markov E=    -400.2778196     t=   461674.7
Qu     114836 E=     -400.2983518635 steps=  350 RMS= 0.96221E-03 Markov E=    -400.2778196     t=   461675.8
Qu     114837 E=     -400.2777642293 steps=  289 RMS= 0.97843E-03 Markov E=    -400.2983519     t=   461676.5
Qu     114838 E=     -399.9858960477 steps=  448 RMS= 0.95517E-03 Markov E=    -400.2777642     t=   461678.0
Qu     114839 E=     -397.1628760966 steps=  476 RMS= 0.94204E-03 Markov E=    -399.9858960     t=   461679.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114840  did not converge
Qu     114840 E=   604443.7162188779 steps= 7784 RMS= 0.32722E-02 Markov E=    -399.9858960     t=   461723.9
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     114841 E=     -399.9858785532 steps=  376 RMS= 0.89011E-03 Markov E=    -399.9858960     t=   461725.0
Qu     114842 E=     -399.9858948548 steps=  418 RMS= 0.96401E-03 Markov E=    -399.9858786     t=   461726.3
Qu     114843 E=     -399.9858803564 steps=  362 RMS= 0.94186E-03 Markov E=    -399.9858949     t=   461727.4
Qu     114844 E=     -384.6115154109 steps=  559 RMS= 0.91799E-03 Markov E=    -399.9858804     t=   461729.3
Qu     114845 E=     -395.4351203891 steps=  585 RMS= 0.85001E-03 Markov E=    -399.9858804     t=   461731.5
Qu     114846 E=     -399.9858999388 steps=  410 RMS= 0.93662E-03 Markov E=    -399.9858804     t=   461732.8
Qu     114847 E=     -389.8952163910 steps=  401 RMS= 0.96298E-03 Markov E=    -399.9858999     t=   461734.1
Qu     114848 E=     -399.9885773442 steps=  732 RMS= 0.93485E-03 Markov E=    -399.9858999     t=   461737.1
Qu     114849 E=     -400.3679573801 steps=  517 RMS= 0.98571E-03 Markov E=    -399.9885773     t=   461739.0
Qu     114850 E=     -392.0219023157 steps=  471 RMS= 0.91859E-03 Markov E=    -400.3679574     t=   461740.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     114851 E=     -390.8995149415 steps=  425 RMS= 0.94301E-03 Markov E=    -392.0219023     t=   461742.0
Qu     114852 E=     -392.0219068435 steps=  519 RMS= 0.92625E-03 Markov E=    -392.0219023     t=   461743.9
Qu     114853 E=     -392.0219112113 steps=  503 RMS= 0.87680E-03 Markov E=    -392.0219068     t=   461745.7
Qu     114854 E=     -392.0219028876 steps=  531 RMS= 0.91134E-03 Markov E=    -392.0219112     t=   461747.7
Qu     114855 E=     -390.3496827769 steps=  446 RMS= 0.67051E-03 Markov E=    -392.0219029     t=   461749.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114856  did not converge
Qu     114856 E=   554942.7367233027 steps= 8271 RMS= 0.83695E-02 Markov E=    -392.0219029     t=   461796.7
Qu     114857 E=     -391.0011088018 steps=  363 RMS= 0.91477E-03 Markov E=    -392.0219029     t=   461797.8
Qu     114858 E=     -381.7962822775 steps=  649 RMS= 0.75604E-03 Markov E=    -392.0219029     t=   461800.3
Qu     114859 E=     -376.2634085423 steps=  430 RMS= 0.98859E-03 Markov E=    -392.0219029     t=   461801.7
Qu     114860 E=     -387.6437736904 steps=  917 RMS= 0.99809E-03 Markov E=    -392.0219029     t=   461805.5
Qu     114861 E=     -376.5544826914 steps=  487 RMS= 0.98430E-03 Markov E=    -392.0219029     t=   461807.2
Qu     114862 E=     -392.0219058260 steps=  532 RMS= 0.96895E-03 Markov E=    -392.0219029     t=   461809.1
Qu     114863 E=     -385.1695589420 steps=  765 RMS= 0.84725E-03 Markov E=    -392.0219058     t=   461812.3
Qu     114864 E=     -382.0672235381 steps=  479 RMS= 0.99783E-03 Markov E=    -392.0219058     t=   461813.8
Qu     114865 E=     -383.4320050231 steps=  542 RMS= 0.80521E-03 Markov E=    -392.0219058     t=   461815.8
Qu     114866 E=     -392.4440963859 steps=  429 RMS= 0.89396E-03 Markov E=    -392.0219058     t=   461817.2
Qu     114867 E=     -388.9864463465 steps=  598 RMS= 0.96068E-03 Markov E=    -392.4440964     t=   461819.4
Qu     114868 E=     -391.1617490221 steps=  392 RMS= 0.93653E-03 Markov E=    -392.4440964     t=   461820.7
Qu     114869 E=     -392.0107017682 steps=  391 RMS= 0.91755E-03 Markov E=    -392.4440964     t=   461821.8
WARNING - Quench  114870  did not converge
Qu     114870 E=  1450653.4491788940 steps=10000 RMS=  8.9521     Markov E=    -392.0107018     t=   461878.4
Qu     114871 E=     -392.4440866015 steps=  360 RMS= 0.85730E-03 Markov E=    -392.0107018     t=   461879.5
Qu     114872 E=     -395.3520866865 steps=  659 RMS= 0.85436E-03 Markov E=    -392.4440866     t=   461882.1
Qu     114873 E=     -394.8944405205 steps=  381 RMS= 0.99539E-03 Markov E=    -395.3520867     t=   461883.3
Qu     114874 E=     -394.1684752339 steps=  849 RMS= 0.95141E-03 Markov E=    -394.8944405     t=   461886.9
Qu     114875 E=     -393.1952271402 steps=  676 RMS= 0.68911E-03 Markov E=    -394.8944405     t=   461889.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114876  did not converge
Qu     114876 E=   554945.1809376188 steps= 6946 RMS= 0.72526E-02 Markov E=    -393.1952271     t=   461928.8
Qu     114877 E=     -390.6528389133 steps=  545 RMS= 0.81731E-03 Markov E=    -393.1952271     t=   461930.8
Qu     114878 E=     -394.1984726079 steps=  858 RMS= 0.85993E-03 Markov E=    -393.1952271     t=   461934.4
Qu     114879 E=     -384.9427090255 steps=  514 RMS= 0.98895E-03 Markov E=    -394.1984726     t=   461936.2
Qu     114880 E=     -397.6707253542 steps=  463 RMS= 0.91991E-03 Markov E=    -394.1984726     t=   461937.7
Qu     114881 E=     -388.8967533916 steps=  585 RMS= 0.94590E-03 Markov E=    -397.6707254     t=   461939.9
Qu     114882 E=     -376.4140816537 steps=  511 RMS= 0.57958E-03 Markov E=    -397.6707254     t=   461941.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114883  did not converge
Qu     114883 E=     1760.9763826736 steps=   83 RMS=  37.809     Markov E=    -397.6707254     t=   461942.5
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     114884 E=     -397.6706773968 steps=  424 RMS= 0.93079E-03 Markov E=    -397.6707254     t=   461943.9
Qu     114885 E=     -396.9142632558 steps=  354 RMS= 0.95672E-03 Markov E=    -397.6706774     t=   461944.9
Qu     114886 E=     -385.6064453827 steps=  825 RMS= 0.47285E-03 Markov E=    -397.6706774     t=   461948.2
Qu     114887 E=     -397.6707054863 steps=  379 RMS= 0.91953E-03 Markov E=    -397.6706774     t=   461949.3
Qu     114888 E=     -397.6734257251 steps=  560 RMS= 0.92309E-03 Markov E=    -397.6707055     t=   461951.3
Qu     114889 E=     -396.9142670711 steps=  377 RMS= 0.97835E-03 Markov E=    -397.6734257     t=   461952.4
Qu     114890 E=     -397.6707377079 steps=  432 RMS= 0.76931E-03 Markov E=    -397.6734257     t=   461953.8
Qu     114891 E=     -380.6014041137 steps=  911 RMS= 0.82479E-03 Markov E=    -397.6707377     t=   461957.8
Qu     114892 E=     -397.6707099503 steps=  403 RMS= 0.95719E-03 Markov E=    -397.6707377     t=   461959.0
Qu     114893 E=     -397.6707213440 steps=  404 RMS= 0.91344E-03 Markov E=    -397.6707100     t=   461960.2
Qu     114894 E=     -389.4754956472 steps=  528 RMS= 0.97543E-03 Markov E=    -397.6707213     t=   461962.1
Qu     114895 E=     -376.0731668541 steps=  566 RMS= 0.80528E-03 Markov E=    -397.6707213     t=   461964.1
Qu     114896 E=     -397.6707245045 steps=  427 RMS= 0.91006E-03 Markov E=    -397.6707213     t=   461965.5
Qu     114897 E=     -396.9142777306 steps=  587 RMS= 0.60830E-03 Markov E=    -397.6707245     t=   461967.7
Qu     114898 E=     -397.6706991540 steps=  338 RMS= 0.91471E-03 Markov E=    -396.9142777     t=   461968.6
Qu     114899 E=     -397.6707149593 steps=  373 RMS= 0.79836E-03 Markov E=    -397.6706992     t=   461969.7
Qu     114900 E=     -380.3190925941 steps=  698 RMS= 0.87276E-03 Markov E=    -397.6707150     t=   461972.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     114901 E=     -395.2907934375 steps=  481 RMS= 0.90217E-03 Markov E=    -397.6707150     t=   461974.2
Qu     114902 E=     -373.3502860780 steps=  569 RMS= 0.95665E-03 Markov E=    -397.6707150     t=   461976.2
Qu     114903 E=     -374.0994194855 steps=  732 RMS= 0.96120E-03 Markov E=    -397.6707150     t=   461979.3
Qu     114904 E=     -390.9324670212 steps=  734 RMS= 0.70961E-03 Markov E=    -397.6707150     t=   461982.3
Qu     114905 E=     -374.3892720544 steps=  636 RMS= 0.99748E-03 Markov E=    -397.6707150     t=   461984.6
Qu     114906 E=     -380.0066879398 steps=  832 RMS= 0.77617E-03 Markov E=    -397.6707150     t=   461988.0
Qu     114907 E=     -397.6707093886 steps=  326 RMS= 0.84758E-03 Markov E=    -397.6707150     t=   461988.9
Qu     114908 E=     -392.2208983349 steps=  420 RMS= 0.94589E-03 Markov E=    -397.6707094     t=   461990.2
Qu     114909 E=     -395.5147310724 steps=  500 RMS= 0.94085E-03 Markov E=    -397.6707094     t=   461992.0
Qu     114910 E=     -388.3613443869 steps=  964 RMS= 0.99468E-03 Markov E=    -397.6707094     t=   461996.3
Qu     114911 E=     -382.8158656263 steps=  723 RMS= 0.83011E-03 Markov E=    -397.6707094     t=   461999.3
Qu     114912 E=     -387.2701300164 steps=  885 RMS= 0.93054E-03 Markov E=    -397.6707094     t=   462003.2
Qu     114913 E=     -397.6707229457 steps=  434 RMS= 0.96413E-03 Markov E=    -397.6707094     t=   462004.6
Qu     114914 E=     -391.7537920634 steps=  514 RMS= 0.94245E-03 Markov E=    -397.6707229     t=   462006.4
Qu     114915 E=     -381.8253700960 steps=  529 RMS= 0.86797E-03 Markov E=    -391.7537921     t=   462008.3
Qu     114916 E=     -380.9395030588 steps=  813 RMS= 0.96595E-03 Markov E=    -391.7537921     t=   462011.6
Qu     114917 E=     -397.6707276772 steps=  538 RMS= 0.94302E-03 Markov E=    -391.7537921     t=   462013.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114918  did not converge
Qu     114918 E=   401937.8723678300 steps= 7164 RMS= 0.10054E-01 Markov E=    -397.6707277     t=   462053.6
Qu     114919 E=     -390.0588698560 steps=  599 RMS= 0.89796E-03 Markov E=    -397.6707277     t=   462055.8
Qu     114920 E=     -394.9400503243 steps=  364 RMS= 0.83323E-03 Markov E=    -397.6707277     t=   462056.9
Qu     114921 E=     -389.3366831806 steps=  515 RMS= 0.85806E-03 Markov E=    -397.6707277     t=   462058.7
Qu     114922 E=     -380.3189877482 steps=  666 RMS= 0.94126E-03 Markov E=    -397.6707277     t=   462061.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  114923  did not converge
Qu     114923 E=     -377.2560231050 steps=  991 RMS= 0.11103E-01 Markov E=    -397.6707277     t=   462065.8
Qu     114924 E=     -399.8223962623 steps=  644 RMS= 0.73651E-03 Markov E=    -397.6707277     t=   462068.4
Qu     114925 E=     -393.1989225247 steps=  719 RMS= 0.84925E-03 Markov E=    -399.8223963     t=   462071.2
Qu     114926 E=     -399.1555627621 steps=  726 RMS= 0.91992E-03 Markov E=    -399.8223963     t=   462074.2
Qu     114927 E=     -387.2126998020 steps=  775 RMS= 0.89371E-03 Markov E=    -399.1555628     t=   462077.4
Qu     114928 E=     -399.9497335199 steps=  598 RMS= 0.83115E-03 Markov E=    -399.1555628     t=   462079.7
Qu     114929 E=     -399.9497045277 steps=  488 RMS= 0.89158E-03 Markov E=    -399.9497335     t=   462081.3
Qu     114930 E=     -379.6072874481 steps=  679 RMS= 0.94364E-03 Markov E=    -399.9497045     t=   462083.8
Qu     114931 E=     -399.9497292066 steps=  336 RMS= 0.82739E-03 Markov E=    -399.9497045     t=   462084.8
Qu     114932 E=     -388.2253032248 steps=  400 RMS= 0.74689E-03 Markov E=    -399.9497292     t=   462086.0
Qu     114933 E=     -399.9497408013 steps=  486 RMS= 0.85080E-03 Markov E=    -399.9497292     t=   462087.6
Qu     114934 E=     -385.9664817836 steps=  767 RMS= 0.93459E-03 Markov E=    -399.9497408     t=   462090.5
Qu     114935 E=     -392.2551841662 steps=  870 RMS= 0.86244E-03 Markov E=    -399.9497408     t=   462094.2
Qu     114936 E=     -399.6175146577 steps= 1203 RMS= 0.79498E-03 Markov E=    -399.9497408     t=   462099.8
Qu     114937 E=     -388.5212507317 steps=  619 RMS= 0.84861E-03 Markov E=    -399.6175147     t=   462102.1
Qu     114938 E=     -390.1112061151 steps=  576 RMS= 0.67782E-03 Markov E=    -399.6175147     t=   462104.2
Qu     114939 E=     -385.3915129392 steps= 1596 RMS= 0.90853E-03 Markov E=    -399.6175147     t=   462111.8
Qu     114940 E=     -401.2791070045 steps=  390 RMS= 0.98655E-03 Markov E=    -399.6175147     t=   462113.0
Qu     114941 E=     -387.3241958010 steps=  772 RMS= 0.89307E-03 Markov E=    -401.2791070     t=   462116.1
Qu     114942 E=     -396.8785442608 steps=  746 RMS= 0.92729E-03 Markov E=    -401.2791070     t=   462119.1
Qu     114943 E=     -381.3754392488 steps=  753 RMS= 0.98147E-03 Markov E=    -401.2791070     t=   462122.0
Qu     114944 E=     -386.6157733102 steps=  627 RMS= 0.69797E-03 Markov E=    -401.2791070     t=   462124.4
Qu     114945 E=     -401.2791512950 steps=  722 RMS= 0.72719E-03 Markov E=    -401.2791070     t=   462127.3
Qu     114946 E=     -371.6799384621 steps=  753 RMS= 0.64413E-03 Markov E=    -401.2791513     t=   462130.3
Qu     114947 E=     -390.9123789240 steps=  816 RMS= 0.94696E-03 Markov E=    -401.2791513     t=   462133.6
Qu     114948 E=     -402.7064267151 steps=  829 RMS= 0.95705E-03 Markov E=    -401.2791513     t=   462137.1
Qu     114949 E=     -392.1476628030 steps=  453 RMS= 0.85685E-03 Markov E=    -402.7064267     t=   462138.5
Qu     114950 E=     -398.7553314569 steps=  882 RMS= 0.47414E-03 Markov E=    -402.7064267     t=   462142.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     114951 E=     -400.8877089745 steps=  641 RMS= 0.79541E-03 Markov E=    -402.7064267     t=   462144.7
Qu     114952 E=     -399.1223565809 steps=  434 RMS= 0.87004E-03 Markov E=    -402.7064267     t=   462146.1
Qu     114953 E=     -402.7893035893 steps=  694 RMS= 0.90553E-03 Markov E=    -402.7064267     t=   462148.8
Qu     114954 E=     -386.5054884977 steps=  590 RMS= 0.72468E-03 Markov E=    -402.7893036     t=   462150.9
Qu     114955 E=     -402.7065010443 steps=  463 RMS= 0.89845E-03 Markov E=    -402.7893036     t=   462152.4
Qu     114956 E=     -400.8877241051 steps=  364 RMS= 0.76791E-03 Markov E=    -402.7065010     t=   462153.5
Qu     114957 E=     -390.0105384007 steps=  575 RMS= 0.55656E-03 Markov E=    -402.7065010     t=   462155.5
Qu     114958 E=     -391.3603925524 steps=  551 RMS= 0.92027E-03 Markov E=    -402.7065010     t=   462157.4
Qu     114959 E=     -396.3650150011 steps=  505 RMS= 0.91141E-03 Markov E=    -402.7065010     t=   462159.2
WARNING - Quench  114960  did not converge
Qu     114960 E=   606959.4291048771 steps=10000 RMS= 0.85467E-01 Markov E=    -402.7065010     t=   462214.9
Qu     114961 E=     -401.5232428865 steps=  449 RMS= 0.95278E-03 Markov E=    -402.7065010     t=   462216.3
Qu     114962 E=     -400.9152118995 steps=  720 RMS= 0.99323E-03 Markov E=    -402.7065010     t=   462219.2
Qu     114963 E=     -400.8877149845 steps=  404 RMS= 0.94836E-03 Markov E=    -402.7065010     t=   462220.5
Qu     114964 E=     -401.8300540654 steps=  707 RMS= 0.83315E-03 Markov E=    -402.7065010     t=   462223.2
Qu     114965 E=     -385.8522603716 steps=  683 RMS= 0.65008E-03 Markov E=    -402.7065010     t=   462225.9
Qu     114966 E=     -393.9671197711 steps=  592 RMS= 0.99340E-03 Markov E=    -402.7065010     t=   462228.1
WARNING - Quench  114967  did not converge
Qu     114967 E=   403138.8358843064 steps=10000 RMS= 0.32384     Markov E=    -402.7065010     t=   462282.8
Qu     114968 E=     -402.7064830183 steps=  423 RMS= 0.84837E-03 Markov E=    -402.7065010     t=   462284.1
Qu     114969 E=     -402.7064974284 steps=  382 RMS= 0.86843E-03 Markov E=    -402.7064830     t=   462285.2
Qu     114970 E=     -400.8314888390 steps=  398 RMS= 0.89676E-03 Markov E=    -402.7064974     t=   462286.4
Qu     114971 E=     -381.0515339819 steps=  472 RMS= 0.98048E-03 Markov E=    -402.7064974     t=   462287.9
Qu     114972 E=     -400.2243391055 steps=  452 RMS= 0.99669E-03 Markov E=    -402.7064974     t=   462289.4
Qu     114973 E=     -402.1142584406 steps=  692 RMS= 0.70897E-03 Markov E=    -402.7064974     t=   462292.2
Qu     114974 E=     -399.1679839317 steps=  773 RMS= 0.92520E-03 Markov E=    -402.1142584     t=   462295.2
Qu     114975 E=     -400.8877301664 steps=  665 RMS= 0.92040E-03 Markov E=    -402.1142584     t=   462297.8
Qu     114976 E=   146668.7193285668 steps= 3800 RMS= 0.91073E-03 Markov E=    -402.1142584     t=   462318.2
Qu     114977 E=     -402.7064661894 steps=  299 RMS= 0.96944E-03 Markov E=    -402.1142584     t=   462319.0
Qu     114978 E=     -401.2333424188 steps=  446 RMS= 0.71970E-03 Markov E=    -402.7064662     t=   462320.4
Qu     114979 E=     -402.7064859842 steps=  352 RMS= 0.99378E-03 Markov E=    -402.7064662     t=   462321.4
Qu     114980 E=     -399.4000362080 steps=  423 RMS= 0.92754E-03 Markov E=    -402.7064860     t=   462322.7
Qu     114981 E=     -400.8877307722 steps=  571 RMS= 0.99019E-03 Markov E=    -402.7064860     t=   462324.8
Qu     114982 E=     -392.0710560647 steps=  505 RMS= 0.89340E-03 Markov E=    -402.7064860     t=   462326.5
Qu     114983 E=     -395.1238057988 steps=  454 RMS= 0.84797E-03 Markov E=    -402.7064860     t=   462328.0
Qu     114984 E=     -392.6889762577 steps=  648 RMS= 0.65227E-03 Markov E=    -402.7064860     t=   462330.5
Qu     114985 E=     -394.3476943580 steps=  454 RMS= 0.93917E-03 Markov E=    -402.7064860     t=   462331.9
Qu     114986 E=     -376.7119098252 steps=  895 RMS= 0.91323E-03 Markov E=    -402.7064860     t=   462335.8
Qu     114987 E=     -392.4396811217 steps=  506 RMS= 0.99406E-03 Markov E=    -402.7064860     t=   462337.5
Qu     114988 E=     -402.1142366877 steps=  390 RMS= 0.91410E-03 Markov E=    -402.7064860     t=   462338.6
Qu     114989 E=     -402.1142584878 steps=  426 RMS= 0.91661E-03 Markov E=    -402.7064860     t=   462340.0
Qu     114990 E=     -402.1142441088 steps=  394 RMS= 0.86206E-03 Markov E=    -402.7064860     t=   462341.1
Qu     114991 E=   416583.0747271422 steps= 7543 RMS= 0.92217E-03 Markov E=    -402.7064860     t=   462382.7
Qu     114992 E=     -402.7064831165 steps=  667 RMS= 0.81176E-03 Markov E=    -402.7064860     t=   462385.3
Qu     114993 E=     -385.2437749049 steps=  468 RMS= 0.75376E-03 Markov E=    -402.7064831     t=   462386.8
Qu     114994 E=     -382.2810921681 steps=  814 RMS= 0.92227E-03 Markov E=    -402.7064831     t=   462390.1
Qu     114995 E=     -396.9509141931 steps=  587 RMS= 0.96769E-03 Markov E=    -402.7064831     t=   462392.2
Qu     114996 E=     -400.0695467751 steps=  517 RMS= 0.96364E-03 Markov E=    -402.7064831     t=   462394.0
Qu     114997 E=     -387.9250746520 steps=  739 RMS= 0.98923E-03 Markov E=    -402.7064831     t=   462396.9
Qu     114998 E=     -400.2243488329 steps=  462 RMS= 0.91062E-03 Markov E=    -402.7064831     t=   462398.5
Qu     114999 E=     -402.7064911874 steps=  411 RMS= 0.81625E-03 Markov E=    -402.7064831     t=   462399.7
Qu     115000 E=     -396.3046557556 steps=  673 RMS= 0.98307E-03 Markov E=    -402.7064912     t=   462402.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     115001 E=     -401.1425006320 steps=  423 RMS= 0.98431E-03 Markov E=    -402.7064912     t=   462403.7
Qu     115002 E=     -401.1425059233 steps=  430 RMS= 0.94805E-03 Markov E=    -402.7064912     t=   462405.0
Qu     115003 E=     -402.1141659193 steps=  273 RMS= 0.87555E-03 Markov E=    -402.7064912     t=   462405.7
Qu     115004 E=     -402.7064952063 steps=  603 RMS= 0.91623E-03 Markov E=    -402.1141659     t=   462408.0
WARNING - Quench  115005  did not converge
Qu     115005 E=   996051.0656745895 steps=10000 RMS=  3.0184     Markov E=    -402.7064952     t=   462463.2
Qu     115006 E=     -402.1142441761 steps=  424 RMS= 0.94569E-03 Markov E=    -402.7064952     t=   462464.6
Qu     115007 E=     -402.1142522345 steps=  597 RMS= 0.82836E-03 Markov E=    -402.1142442     t=   462466.8
Qu     115008 E=     -397.0285842220 steps=  597 RMS= 0.93226E-03 Markov E=    -402.1142522     t=   462469.2
Qu     115009 E=     -385.6705051678 steps=  860 RMS= 0.92933E-03 Markov E=    -402.1142522     t=   462472.8
Qu     115010 E=     -400.1471255932 steps=  592 RMS= 0.95972E-03 Markov E=    -402.1142522     t=   462475.0
Qu     115011 E=     -398.3150357288 steps=  480 RMS= 0.96802E-03 Markov E=    -402.1142522     t=   462476.7
Qu     115012 E=     -400.0708520051 steps=  769 RMS= 0.85511E-03 Markov E=    -402.1142522     t=   462479.8
Qu     115013 E=     -402.1142181593 steps=  366 RMS= 0.94523E-03 Markov E=    -402.1142522     t=   462480.9
Qu     115014 E=     -394.7449737935 steps=  573 RMS= 0.92279E-03 Markov E=    -402.1142182     t=   462483.0
Qu     115015 E=     -400.1471371226 steps=  489 RMS= 0.91141E-03 Markov E=    -402.1142182     t=   462484.7
Qu     115016 E=     -402.1142529049 steps=  468 RMS= 0.89812E-03 Markov E=    -402.1142182     t=   462486.2
Qu     115017 E=     -394.9388591482 steps=  688 RMS= 0.92656E-03 Markov E=    -402.1142529     t=   462489.0
Qu     115018 E=     -402.5914400528 steps=  434 RMS= 0.88384E-03 Markov E=    -402.1142529     t=   462490.4
Qu     115019 E=     -399.3171523468 steps=  707 RMS= 0.87444E-03 Markov E=    -402.5914401     t=   462493.2
Qu     115020 E=     -401.5647555948 steps=  423 RMS= 0.97953E-03 Markov E=    -402.5914401     t=   462494.5
Qu     115021 E=     -401.1425162916 steps=  593 RMS= 0.88377E-03 Markov E=    -401.5647556     t=   462496.8
Qu     115022 E=     -395.8411238576 steps=  683 RMS= 0.96592E-03 Markov E=    -401.1425163     t=   462499.5
Qu     115023 E=     -401.1425226100 steps=  439 RMS= 0.56940E-03 Markov E=    -401.1425163     t=   462500.9
Qu     115024 E=     -398.4968885342 steps=  495 RMS= 0.98016E-03 Markov E=    -401.1425226     t=   462502.5
Qu     115025 E=     -399.8113084192 steps=  401 RMS= 0.92000E-03 Markov E=    -401.1425226     t=   462503.7
Qu     115026 E=     -392.3411847492 steps=  843 RMS= 0.89172E-03 Markov E=    -401.1425226     t=   462507.2
Qu     115027 E=     -398.6300966441 steps=  457 RMS= 0.98822E-03 Markov E=    -401.1425226     t=   462508.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115028  did not converge
Qu     115028 E=  1008012.5029848550 steps= 8012 RMS= 0.41393E-01 Markov E=    -401.1425226     t=   462552.8
Qu     115029 E=     -391.3718853502 steps=  587 RMS= 0.96130E-03 Markov E=    -401.1425226     t=   462555.0
Qu     115030 E=     -401.5120057536 steps=  658 RMS= 0.81690E-03 Markov E=    -401.1425226     t=   462557.6
Qu     115031 E=     -395.0321996062 steps=  632 RMS= 0.85879E-03 Markov E=    -401.5120058     t=   462560.1
Qu     115032 E=     -401.5626946356 steps=  584 RMS= 0.95618E-03 Markov E=    -401.5120058     t=   462562.3
Qu     115033 E=     -399.6486046650 steps=  710 RMS= 0.85589E-03 Markov E=    -401.5626946     t=   462565.1
Qu     115034 E=     -401.8445410397 steps=  815 RMS= 0.69329E-03 Markov E=    -401.5626946     t=   462568.6
Qu     115035 E=     -400.7411618422 steps=  421 RMS= 0.96479E-03 Markov E=    -401.8445410     t=   462569.9
Qu     115036 E=     -401.8445503243 steps=  393 RMS= 0.94853E-03 Markov E=    -400.7411618     t=   462571.0
Qu     115037 E=     -377.2983941741 steps=  653 RMS= 0.97289E-03 Markov E=    -401.8445503     t=   462573.4
Qu     115038 E=     -402.4708210722 steps=  321 RMS= 0.90885E-03 Markov E=    -401.8445503     t=   462574.2
Qu     115039 E=     -399.6152953024 steps=  444 RMS= 0.96810E-03 Markov E=    -402.4708211     t=   462575.7
Qu     115040 E=     -383.8807666453 steps=  857 RMS= 0.79468E-03 Markov E=    -402.4708211     t=   462579.3
Qu     115041 E=     -391.9700818829 steps=  646 RMS= 0.80614E-03 Markov E=    -402.4708211     t=   462581.7
Qu     115042 E=     -396.3034128964 steps=  425 RMS= 0.91314E-03 Markov E=    -402.4708211     t=   462583.1
Qu     115043 E=     -396.6435406299 steps=  500 RMS= 0.77881E-03 Markov E=    -402.4708211     t=   462584.8
Qu     115044 E=     -380.2650764850 steps=  793 RMS= 0.85312E-03 Markov E=    -402.4708211     t=   462588.0
WARNING - Quench  115045  did not converge
Qu     115045 E=   938550.0965517983 steps=10000 RMS= 0.26945     Markov E=    -402.4708211     t=   462643.1
Qu     115046 E=     -402.4708120252 steps=  382 RMS= 0.97698E-03 Markov E=    -402.4708211     t=   462644.2
Qu     115047 E=     -385.1087270895 steps=  729 RMS= 0.82193E-03 Markov E=    -402.4708120     t=   462647.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115048  did not converge
Qu     115048 E=   420278.6058062260 steps=  193 RMS=  164.38     Markov E=    -402.4708120     t=   462648.1
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     115049 E=     -391.0516282790 steps=  513 RMS= 0.81436E-03 Markov E=    -402.4708120     t=   462649.9
Qu     115050 E=     -396.1465427780 steps=  501 RMS= 0.86568E-03 Markov E=    -402.4708120     t=   462651.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     115051 E=     -403.0858760590 steps=  415 RMS= 0.95113E-03 Markov E=    -402.4708120     t=   462652.9
WARNING - Quench  115052  did not converge
Qu     115052 E=   966791.8501171498 steps=10000 RMS=  7.8406     Markov E=    -403.0858761     t=   462707.3
Qu     115053 E=     -400.0271461312 steps=  802 RMS= 0.91406E-03 Markov E=    -403.0858761     t=   462710.7
Qu     115054 E=     -403.0858566616 steps=  336 RMS= 0.99173E-03 Markov E=    -403.0858761     t=   462711.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115055  did not converge
Qu     115055 E=   552108.7322086045 steps= 4838 RMS= 0.53787E-02 Markov E=    -403.0858567     t=   462738.0
Qu     115056 E=     -399.2922640145 steps=  457 RMS= 0.99462E-03 Markov E=    -403.0858567     t=   462739.5
Qu     115057 E=     -384.7432300438 steps=  741 RMS= 0.88286E-03 Markov E=    -403.0858567     t=   462742.6
Qu     115058 E=     -399.9207708256 steps=  664 RMS= 0.88995E-03 Markov E=    -403.0858567     t=   462745.1
Qu     115059 E=     -400.6806350070 steps=  413 RMS= 0.91435E-03 Markov E=    -403.0858567     t=   462746.4
Qu     115060 E=     -399.5028229358 steps=  678 RMS= 0.86448E-03 Markov E=    -403.0858567     t=   462749.1
WARNING - Quench  115061  did not converge
Qu     115061 E=   965757.8810589077 steps=10000 RMS=  4.2100     Markov E=    -403.0858567     t=   462804.1
Qu     115062 E=     -403.0858599150 steps=  340 RMS= 0.98405E-03 Markov E=    -403.0858567     t=   462805.1
Qu     115063 E=     -403.0858828372 steps=  318 RMS= 0.81436E-03 Markov E=    -403.0858599     t=   462806.0
Qu     115064 E=     -381.9029301610 steps=  837 RMS= 0.86779E-03 Markov E=    -403.0858828     t=   462809.3
Qu     115065 E=     -394.9497973020 steps=  485 RMS= 0.94979E-03 Markov E=    -403.0858828     t=   462810.9
Qu     115066 E=     -392.7461221298 steps=  451 RMS= 0.94214E-03 Markov E=    -403.0858828     t=   462812.3
Qu     115067 E=     -386.6278862711 steps=  820 RMS= 0.99627E-03 Markov E=    -403.0858828     t=   462815.6
Qu     115068 E=     -402.4957156271 steps= 1440 RMS= 0.81525E-03 Markov E=    -403.0858828     t=   462822.2
WARNING - Quench  115069  did not converge
Qu     115069 E=  1010552.6439053030 steps=10000 RMS=  2.6564     Markov E=    -402.4957156     t=   462877.7
Qu     115070 E=     -395.1971145417 steps=  544 RMS= 0.96333E-03 Markov E=    -402.4957156     t=   462879.7
Qu     115071 E=     -389.1664773135 steps=  666 RMS= 0.84545E-03 Markov E=    -402.4957156     t=   462882.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115072  did not converge
Qu     115072 E=  1069283.5662345640 steps= 7899 RMS= 0.31814E-01 Markov E=    -402.4957156     t=   462926.1
Qu     115073 E=     -385.8421878013 steps=  885 RMS= 0.65874E-03 Markov E=    -402.4957156     t=   462929.8
Qu     115074 E=     -386.0747959024 steps=  676 RMS= 0.99908E-03 Markov E=    -402.4957156     t=   462932.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115075  did not converge
Qu     115075 E=     -380.5520955622 steps=  995 RMS= 0.16188     Markov E=    -402.4957156     t=   462936.9
Qu     115076 E=     -370.4983247905 steps=  982 RMS= 0.77910E-03 Markov E=    -402.4957156     t=   462941.1
Qu     115077 E=     -397.0781385796 steps=  860 RMS= 0.77274E-03 Markov E=    -402.4957156     t=   462944.8
Qu     115078 E=     -394.0572387205 steps=  585 RMS= 0.94542E-03 Markov E=    -402.4957156     t=   462947.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115079  did not converge
Qu     115079 E=     -391.7751588578 steps=  988 RMS= 0.70741E-01 Markov E=    -402.4957156     t=   462951.4
Qu     115080 E=     -392.6697058181 steps=  848 RMS= 0.91859E-03 Markov E=    -402.4957156     t=   462954.9
Qu     115081 E=     -397.9164803595 steps=  613 RMS= 0.88111E-03 Markov E=    -402.4957156     t=   462957.1
Qu     115082 E=     -371.7749803173 steps=  841 RMS= 0.83634E-03 Markov E=    -402.4957156     t=   462960.7
Qu     115083 E=     -401.9799619474 steps=  824 RMS= 0.92566E-03 Markov E=    -402.4957156     t=   462964.2
Qu     115084 E=     -394.6951899222 steps=  485 RMS= 0.98362E-03 Markov E=    -401.9799619     t=   462965.8
Qu     115085 E=     -394.2752037029 steps=  499 RMS= 0.92520E-03 Markov E=    -401.9799619     t=   462967.5
Qu     115086 E=     -399.9330212266 steps=  441 RMS= 0.97796E-03 Markov E=    -401.9799619     t=   462968.9
Qu     115087 E=     -402.2538743802 steps=  419 RMS= 0.91359E-03 Markov E=    -401.9799619     t=   462970.2
Qu     115088 E=     -402.2538848801 steps=  443 RMS= 0.83380E-03 Markov E=    -402.2538744     t=   462971.7
Qu     115089 E=     -383.0016813451 steps=  655 RMS= 0.99714E-03 Markov E=    -402.2538849     t=   462974.1
Qu     115090 E=     -402.2538834238 steps=  522 RMS= 0.91230E-03 Markov E=    -402.2538849     t=   462976.0
Qu     115091 E=     -402.2538352958 steps=  290 RMS= 0.97999E-03 Markov E=    -402.2538834     t=   462976.7
Qu     115092 E=     -389.4034071298 steps=  389 RMS= 0.98403E-03 Markov E=    -402.2538353     t=   462977.9
Qu     115093 E=     -392.1310966795 steps=  546 RMS= 0.97396E-03 Markov E=    -402.2538353     t=   462979.8
Qu     115094 E=     -401.7133540151 steps=  306 RMS= 0.82542E-03 Markov E=    -402.2538353     t=   462980.7
Qu     115095 E=     -389.3045425907 steps=  919 RMS= 0.69951E-03 Markov E=    -402.2538353     t=   462984.6
Qu     115096 E=     -399.1324731003 steps=  549 RMS= 0.96952E-03 Markov E=    -402.2538353     t=   462986.5
Qu     115097 E=     -402.2538650802 steps=  372 RMS= 0.99239E-03 Markov E=    -402.2538353     t=   462987.6
Qu     115098 E=     -389.4345934700 steps=  684 RMS= 0.66328E-03 Markov E=    -402.2538651     t=   462990.3
Qu     115099 E=     -402.2538765484 steps=  467 RMS= 0.99916E-03 Markov E=    -402.2538651     t=   462991.8
Qu     115100 E=     -402.2538852356 steps=  346 RMS= 0.83359E-03 Markov E=    -402.2538765     t=   462992.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     115101 E=     -402.2538737787 steps=  286 RMS= 0.97404E-03 Markov E=    -402.2538852     t=   462993.6
Qu     115102 E=     -402.2538909766 steps=  588 RMS= 0.82831E-03 Markov E=    -402.2538738     t=   462995.8
Qu     115103 E=     -402.4708294844 steps=  426 RMS= 0.93264E-03 Markov E=    -402.2538910     t=   462997.2
Qu     115104 E=     -392.7461248663 steps=  448 RMS= 0.98095E-03 Markov E=    -402.4708295     t=   462998.5
Qu     115105 E=     -383.6160444207 steps=  577 RMS= 0.64498E-03 Markov E=    -402.4708295     t=   463000.6
Qu     115106 E=     -402.4708331896 steps=  468 RMS= 0.95444E-03 Markov E=    -402.4708295     t=   463002.1
Qu     115107 E=     -401.5124761323 steps=  449 RMS= 0.89272E-03 Markov E=    -402.4708332     t=   463003.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115108  did not converge
Qu     115108 E=  1015572.3605880250 steps= 9745 RMS= 0.49416E-02 Markov E=    -401.5124761     t=   463057.7
Qu     115109 E=     -393.8592295171 steps=  487 RMS= 0.91849E-03 Markov E=    -401.5124761     t=   463059.3
Qu     115110 E=     -396.9075925695 steps=  873 RMS= 0.73412E-03 Markov E=    -401.5124761     t=   463062.9
Qu     115111 E=     -402.8860604321 steps=  331 RMS= 0.89164E-03 Markov E=    -401.5124761     t=   463063.8
Qu     115112 E=     -375.9927653838 steps= 1021 RMS= 0.67530E-03 Markov E=    -402.8860604     t=   463068.2
Qu     115113 E=     -397.2227910623 steps=  675 RMS= 0.99203E-03 Markov E=    -402.8860604     t=   463070.8
Qu     115114 E=     -398.8531460283 steps=  399 RMS= 0.99982E-03 Markov E=    -402.8860604     t=   463072.0
Qu     115115 E=     -402.8372675733 steps=  457 RMS= 0.75452E-03 Markov E=    -402.8860604     t=   463073.5
Qu     115116 E=     -402.8372216788 steps=  365 RMS= 0.80613E-03 Markov E=    -402.8372676     t=   463074.5
Qu     115117 E=     -402.8753785470 steps=  528 RMS= 0.94728E-03 Markov E=    -402.8372217     t=   463076.4
Qu     115118 E=     -402.8753747118 steps=  322 RMS= 0.97719E-03 Markov E=    -402.8753785     t=   463077.3
Qu     115119 E=     -399.9024196072 steps=  422 RMS= 0.93022E-03 Markov E=    -402.8753747     t=   463078.6
Qu     115120 E=     -401.7560170123 steps=  565 RMS= 0.97505E-03 Markov E=    -402.8753747     t=   463080.6
Qu     115121 E=     -399.9751024707 steps=  374 RMS= 0.96161E-03 Markov E=    -402.8753747     t=   463081.7
Qu     115122 E=     -402.8753849857 steps=  439 RMS= 0.91084E-03 Markov E=    -402.8753747     t=   463083.1
Qu     115123 E=     -401.4193071705 steps=  501 RMS= 0.73473E-03 Markov E=    -402.8753850     t=   463084.8
Qu     115124 E=     -402.8753801872 steps=  316 RMS= 0.99185E-03 Markov E=    -402.8753850     t=   463085.7
Qu     115125 E=     -393.2043103873 steps=  548 RMS= 0.80742E-03 Markov E=    -402.8753802     t=   463087.6
Qu     115126 E=     -397.5953501140 steps=  505 RMS= 0.98149E-03 Markov E=    -402.8753802     t=   463089.3
Qu     115127 E=     -402.8754017529 steps=  441 RMS= 0.76192E-03 Markov E=    -402.8753802     t=   463090.7
Qu     115128 E=     -379.1701637090 steps=  693 RMS= 0.99790E-03 Markov E=    -402.8754018     t=   463093.3
Qu     115129 E=     -402.8753899003 steps=  468 RMS= 0.95575E-03 Markov E=    -402.8754018     t=   463094.8
Qu     115130 E=     -397.6349962619 steps=  527 RMS= 0.99830E-03 Markov E=    -402.8753899     t=   463096.6
Qu     115131 E=     -383.6890597474 steps=  841 RMS= 0.65163E-03 Markov E=    -402.8753899     t=   463100.1
Qu     115132 E=     -402.8753582529 steps=  432 RMS= 0.94529E-03 Markov E=    -402.8753899     t=   463101.4
Qu     115133 E=     -402.8749471889 steps=  506 RMS= 0.93197E-03 Markov E=    -402.8753583     t=   463103.1
Qu     115134 E=     -385.4583633217 steps=  580 RMS= 0.97384E-03 Markov E=    -402.8749472     t=   463105.2
Qu     115135 E=     -394.4997542543 steps=  434 RMS= 0.90189E-03 Markov E=    -402.8749472     t=   463106.6
Qu     115136 E=     -396.6801031575 steps=  400 RMS= 0.97099E-03 Markov E=    -402.8749472     t=   463107.8
Qu     115137 E=     -385.5465247254 steps= 1044 RMS= 0.67555E-03 Markov E=    -402.8749472     t=   463112.0
Qu     115138 E=     -383.4727976696 steps=  781 RMS= 0.76107E-03 Markov E=    -402.8749472     t=   463115.1
Qu     115139 E=     -395.5967703754 steps=  457 RMS= 0.80270E-03 Markov E=    -402.8749472     t=   463116.7
Qu     115140 E=     -399.7110401964 steps=  503 RMS= 0.89111E-03 Markov E=    -402.8749472     t=   463118.4
Qu     115141 E=     -388.7606319674 steps=  525 RMS= 0.93204E-03 Markov E=    -399.7110402     t=   463120.3
Qu     115142 E=     -392.2892535189 steps=  772 RMS= 0.46509E-03 Markov E=    -399.7110402     t=   463123.5
Qu     115143 E=     -391.2537738891 steps=  405 RMS= 0.93909E-03 Markov E=    -399.7110402     t=   463124.7
Qu     115144 E=     -400.1601697456 steps=  828 RMS= 0.90207E-03 Markov E=    -399.7110402     t=   463128.2
Qu     115145 E=     -399.5808990341 steps=  599 RMS= 0.91564E-03 Markov E=    -400.1601697     t=   463130.4
Qu     115146 E=     -384.9513244446 steps=  817 RMS= 0.99619E-03 Markov E=    -400.1601697     t=   463133.7
Qu     115147 E=     -402.5410573690 steps=  425 RMS= 0.78585E-03 Markov E=    -400.1601697     t=   463135.0
Qu     115148 E=     -396.9549829345 steps=  428 RMS= 0.76193E-03 Markov E=    -402.5410574     t=   463136.3
Qu     115149 E=     -398.7265122684 steps=  694 RMS= 0.98029E-03 Markov E=    -402.5410574     t=   463139.0
Qu     115150 E=     -400.5833507334 steps=  336 RMS= 0.98472E-03 Markov E=    -402.5410574     t=   463139.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     115151 E=     -401.3922268496 steps=  448 RMS= 0.95724E-03 Markov E=    -400.5833507     t=   463141.4
Qu     115152 E=     -401.2204228236 steps=  693 RMS= 0.88034E-03 Markov E=    -401.3922268     t=   463144.2
Qu     115153 E=     -384.1527090903 steps=  777 RMS= 0.96331E-03 Markov E=    -401.2204228     t=   463147.2
Qu     115154 E=     -402.9018883107 steps=  399 RMS= 0.87351E-03 Markov E=    -401.2204228     t=   463148.5
Qu     115155 E=     -402.9018454834 steps=  333 RMS= 0.88712E-03 Markov E=    -402.9018883     t=   463149.4
Qu     115156 E=     -374.9921386462 steps=  716 RMS= 0.93049E-03 Markov E=    -402.9018455     t=   463152.3
Qu     115157 E=     -400.5611438068 steps=  745 RMS= 0.90280E-03 Markov E=    -402.9018455     t=   463155.3
Qu     115158 E=     -396.3546794310 steps=  901 RMS= 0.74139E-03 Markov E=    -402.9018455     t=   463159.1
Qu     115159 E=     -402.0377699713 steps=  361 RMS= 0.94755E-03 Markov E=    -402.9018455     t=   463160.1
Qu     115160 E=     -391.3645585112 steps=  537 RMS= 0.80516E-03 Markov E=    -402.0377700     t=   463162.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115161  did not converge
Qu     115161 E=     -368.3436788822 steps=  993 RMS= 0.49660E-01 Markov E=    -402.0377700     t=   463166.4
Qu     115162 E=     -403.2082977723 steps=  527 RMS= 0.80050E-03 Markov E=    -402.0377700     t=   463168.3
Qu     115163 E=     -403.9891248089 steps=  525 RMS= 0.78711E-03 Markov E=    -403.2082978     t=   463170.1
Qu     115164 E=     -399.6532489838 steps=  492 RMS= 0.92934E-03 Markov E=    -403.9891248     t=   463171.7
Qu     115165 E=     -401.2175669744 steps=  439 RMS= 0.91854E-03 Markov E=    -403.9891248     t=   463173.2
Qu     115166 E=     -401.7689184261 steps=  517 RMS= 0.95543E-03 Markov E=    -403.9891248     t=   463174.9
Qu     115167 E=     -386.4670658373 steps=  794 RMS= 0.89376E-03 Markov E=    -401.7689184     t=   463178.2
Qu     115168 E=     -391.2748773658 steps=  498 RMS= 0.93661E-03 Markov E=    -401.7689184     t=   463179.9
Qu     115169 E=     -370.6072170163 steps=  656 RMS= 0.84445E-03 Markov E=    -401.7689184     t=   463182.4
Qu     115170 E=     -384.8799257870 steps=  841 RMS= 0.64252E-03 Markov E=    -401.7689184     t=   463185.9
Qu     115171 E=     -394.6988126701 steps=  568 RMS= 0.91608E-03 Markov E=    -401.7689184     t=   463188.1
Qu     115172 E=     -379.3170809441 steps=  793 RMS= 0.86740E-03 Markov E=    -401.7689184     t=   463191.4
Qu     115173 E=     -398.1199325071 steps=  859 RMS= 0.98956E-03 Markov E=    -401.7689184     t=   463195.0
Qu     115174 E=     -401.7689098411 steps=  328 RMS= 0.96852E-03 Markov E=    -401.7689184     t=   463195.9
Qu     115175 E=     -402.7078520834 steps=  430 RMS= 0.86102E-03 Markov E=    -401.7689098     t=   463197.3
Qu     115176 E=     3315.2595824744 steps=  685 RMS= 0.84572E-03 Markov E=    -402.7078521     t=   463200.0
Qu     115177 E=     -401.7689688444 steps=  500 RMS= 0.73442E-03 Markov E=    -402.7078521     t=   463201.7
Qu     115178 E=     -402.7078306976 steps=  538 RMS= 0.90763E-03 Markov E=    -401.7689688     t=   463203.6
Qu     115179 E=     -402.7078455147 steps=  503 RMS= 0.94429E-03 Markov E=    -402.7078307     t=   463205.3
Qu     115180 E=     -397.5729523977 steps=  424 RMS= 0.72699E-03 Markov E=    -402.7078455     t=   463206.6
Qu     115181 E=     -402.7078411181 steps=  379 RMS= 0.84848E-03 Markov E=    -402.7078455     t=   463207.7
Qu     115182 E=     -402.7078422236 steps=  382 RMS= 0.86578E-03 Markov E=    -402.7078411     t=   463208.9
Qu     115183 E=     -390.7951350026 steps=  592 RMS= 0.95166E-03 Markov E=    -402.7078422     t=   463211.1
Qu     115184 E=     -390.6679052501 steps=  874 RMS= 0.90903E-03 Markov E=    -402.7078422     t=   463214.8
Qu     115185 E=     -401.7689462311 steps=  427 RMS= 0.82166E-03 Markov E=    -402.7078422     t=   463216.2
Qu     115186 E=     -403.3428261580 steps=  735 RMS= 0.95257E-03 Markov E=    -402.7078422     t=   463219.1
WARNING - Quench  115187  did not converge
Qu     115187 E=   406053.7207900580 steps=10000 RMS= 0.23459E-01 Markov E=    -403.3428262     t=   463272.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115188  did not converge
Qu     115188 E=   921254.5069541093 steps= 7923 RMS= 0.13348E-01 Markov E=    -403.3428262     t=   463316.8
Qu     115189 E=     -376.8940318852 steps=  963 RMS= 0.95984E-03 Markov E=    -403.3428262     t=   463321.0
Qu     115190 E=     -394.7629356124 steps=  624 RMS= 0.89759E-03 Markov E=    -403.3428262     t=   463323.5
Qu     115191 E=     -386.7226122041 steps=  684 RMS= 0.98860E-03 Markov E=    -403.3428262     t=   463326.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115192  did not converge
Qu     115192 E=     -396.6209381097 steps=  990 RMS= 0.13110E-02 Markov E=    -403.3428262     t=   463330.7
Qu     115193 E=     -403.3408887915 steps=  671 RMS= 0.87952E-03 Markov E=    -403.3428262     t=   463333.3
Qu     115194 E=     -377.6311432447 steps=  706 RMS= 0.95210E-03 Markov E=    -403.3408888     t=   463336.0
Qu     115195 E=     -402.6038330759 steps=  344 RMS= 0.87766E-03 Markov E=    -403.3408888     t=   463337.0
Qu     115196 E=     -403.3408461481 steps=  516 RMS= 0.80687E-03 Markov E=    -402.6038331     t=   463338.8
Qu     115197 E=     -401.1610614175 steps=  420 RMS= 0.87572E-03 Markov E=    -403.3408461     t=   463340.1
Qu     115198 E=     -399.0432642045 steps=  511 RMS= 0.98501E-03 Markov E=    -403.3408461     t=   463341.8
Qu     115199 E=     -400.6905731437 steps=  500 RMS= 0.90361E-03 Markov E=    -403.3408461     t=   463343.5
Qu     115200 E=     -376.0784780009 steps=  997 RMS= 0.99632E-03 Markov E=    -403.3408461     t=   463347.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     115201 E=     -390.4165940391 steps=  584 RMS= 0.84716E-03 Markov E=    -403.3408461     t=   463349.9
Qu     115202 E=     -403.3408340398 steps=  394 RMS= 0.98546E-03 Markov E=    -403.3408461     t=   463351.0
Qu     115203 E=     -402.2789767218 steps=  349 RMS= 0.91863E-03 Markov E=    -403.3408340     t=   463352.0
Qu     115204 E=     -391.1006716417 steps=  482 RMS= 0.85964E-03 Markov E=    -403.3408340     t=   463353.7
Qu     115205 E=     -399.0132797375 steps=  467 RMS= 0.99254E-03 Markov E=    -403.3408340     t=   463355.2
Qu     115206 E=     -382.4719619195 steps=  530 RMS= 0.85635E-03 Markov E=    -403.3408340     t=   463357.1
Qu     115207 E=     -375.2019030380 steps=  671 RMS= 0.67692E-03 Markov E=    -403.3408340     t=   463359.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115208  did not converge
Qu     115208 E=   406233.5426914174 steps= 5762 RMS= 0.13264E-02 Markov E=    -403.3408340     t=   463391.3
Qu     115209 E=     -400.6906061661 steps=  524 RMS= 0.74018E-03 Markov E=    -403.3408340     t=   463393.1
WARNING - Quench  115210  did not converge
Qu     115210 E=   602276.3507197177 steps=10000 RMS=  4.9569     Markov E=    -403.3408340     t=   463448.3
Qu     115211 E=     -394.3378947652 steps=  500 RMS= 0.97084E-03 Markov E=    -403.3408340     t=   463449.9
Qu     115212 E=     -400.6905671668 steps=  385 RMS= 0.95611E-03 Markov E=    -403.3408340     t=   463451.1
Qu     115213 E=     -397.7978053691 steps=  439 RMS= 0.93837E-03 Markov E=    -400.6905672     t=   463452.5
Qu     115214 E=     -403.3408229390 steps=  464 RMS= 0.93790E-03 Markov E=    -400.6905672     t=   463454.0
Qu     115215 E=     -394.3239452875 steps=  560 RMS= 0.90510E-03 Markov E=    -403.3408229     t=   463456.0
Qu     115216 E=     -377.4888814019 steps=  944 RMS= 0.63976E-03 Markov E=    -403.3408229     t=   463460.2
Qu     115217 E=     -401.1644033615 steps=  707 RMS= 0.98857E-03 Markov E=    -403.3408229     t=   463463.0
Qu     115218 E=     -402.6038378067 steps=  422 RMS= 0.93919E-03 Markov E=    -403.3408229     t=   463464.3
Qu     115219 E=     -389.8487759487 steps=  504 RMS= 0.95423E-03 Markov E=    -402.6038378     t=   463466.1
Qu     115220 E=     -402.6038592581 steps=  437 RMS= 0.96948E-03 Markov E=    -402.6038378     t=   463467.4
Qu     115221 E=     -402.6038619155 steps=  505 RMS= 0.99094E-03 Markov E=    -402.6038593     t=   463469.2
Qu     115222 E=     -394.7629573261 steps=  403 RMS= 0.93339E-03 Markov E=    -402.6038619     t=   463470.4
Qu     115223 E=     -379.6925675953 steps=  638 RMS= 0.95023E-03 Markov E=    -402.6038619     t=   463472.8
Qu     115224 E=     -395.0955535401 steps=  447 RMS= 0.99259E-03 Markov E=    -402.6038619     t=   463474.3
Qu     115225 E=     -387.5479265461 steps=  640 RMS= 0.97288E-03 Markov E=    -402.6038619     t=   463476.6
Qu     115226 E=     -402.6038438528 steps=  372 RMS= 0.93933E-03 Markov E=    -402.6038619     t=   463477.7
Qu     115227 E=     -390.3051154965 steps=  627 RMS= 0.97190E-03 Markov E=    -402.6038439     t=   463480.1
Qu     115228 E=     -390.6390893732 steps=  519 RMS= 0.74371E-03 Markov E=    -402.6038439     t=   463481.9
Qu     115229 E=     -392.8367800002 steps=  382 RMS= 0.99086E-03 Markov E=    -402.6038439     t=   463483.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115230  did not converge
Qu     115230 E=   419500.4616242328 steps= 4334 RMS= 0.50774E-02 Markov E=    -402.6038439     t=   463506.9
WARNING - Quench  115231  did not converge
Qu     115231 E=  1050179.7264621520 steps=10000 RMS= 0.13890     Markov E=    -402.6038439     t=   463562.3
Qu     115232 E=     -403.3408359623 steps=  511 RMS= 0.89561E-03 Markov E=    -402.6038439     t=   463564.0
Qu     115233 E=     -395.4879031550 steps=  632 RMS= 0.96676E-03 Markov E=    -403.3408360     t=   463566.4
Qu     115234 E=     -384.9624558384 steps=  939 RMS= 0.94277E-03 Markov E=    -403.3408360     t=   463570.3
Qu     115235 E=     -403.3408063164 steps=  477 RMS= 0.96397E-03 Markov E=    -403.3408360     t=   463571.9
Qu     115236 E=     -390.9278740947 steps=  699 RMS= 0.88645E-03 Markov E=    -403.3408063     t=   463574.7
WARNING - Quench  115237  did not converge
Qu     115237 E=  1057468.2110212270 steps=10000 RMS= 0.56014     Markov E=    -403.3408063     t=   463629.8
Qu     115238 E=     -395.0959736067 steps=  664 RMS= 0.87345E-03 Markov E=    -403.3408063     t=   463632.4
Qu     115239 E=     -403.3408200885 steps=  404 RMS= 0.68406E-03 Markov E=    -403.3408063     t=   463633.6
Qu     115240 E=     -396.8181661952 steps=  485 RMS= 0.99312E-03 Markov E=    -403.3408201     t=   463635.3
Qu     115241 E=     -403.3408414720 steps=  397 RMS= 0.77431E-03 Markov E=    -403.3408201     t=   463636.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115242  did not converge
Qu     115242 E=   604456.0259817853 steps= 5625 RMS= 0.55062E-02 Markov E=    -403.3408415     t=   463667.2
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     115243 E=     -402.6038575919 steps=  315 RMS= 0.94043E-03 Markov E=    -403.3408415     t=   463668.1
Qu     115244 E=     -376.6594141588 steps= 1107 RMS= 0.74149E-03 Markov E=    -402.6038576     t=   463672.8
Qu     115245 E=     -394.5768367339 steps=  445 RMS= 0.93270E-03 Markov E=    -402.6038576     t=   463674.2
Qu     115246 E=     -402.6037925441 steps=  416 RMS= 0.91552E-03 Markov E=    -402.6038576     t=   463675.5
Qu     115247 E=     -396.3690706890 steps=  783 RMS= 0.89238E-03 Markov E=    -402.6037925     t=   463678.8
Qu     115248 E=     -388.2467741122 steps=  487 RMS= 0.96757E-03 Markov E=    -402.6037925     t=   463680.4
Qu     115249 E=     -402.6038551280 steps=  328 RMS= 0.86014E-03 Markov E=    -402.6037925     t=   463681.3
WARNING - Quench  115250  did not converge
Qu     115250 E=  1010158.9721387270 steps=10000 RMS=  1.9081     Markov E=    -402.6038551     t=   463736.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     115251 E=     -391.0678908294 steps=  642 RMS= 0.69832E-03 Markov E=    -402.6038551     t=   463739.1
Qu     115252 E=     -403.3408189620 steps=  427 RMS= 0.98497E-03 Markov E=    -402.6038551     t=   463740.5
Qu     115253 E=     -400.4237873253 steps=  732 RMS= 0.98359E-03 Markov E=    -403.3408190     t=   463743.5
Qu     115254 E=     -394.7629795910 steps=  631 RMS= 0.90573E-03 Markov E=    -403.3408190     t=   463745.9
Qu     115255 E=     -390.8890295698 steps=  616 RMS= 0.87508E-03 Markov E=    -403.3408190     t=   463748.2
Qu     115256 E=     -393.6531375851 steps=  490 RMS= 0.95360E-03 Markov E=    -403.3408190     t=   463749.9
Qu     115257 E=     -403.3408327744 steps=  459 RMS= 0.92538E-03 Markov E=    -403.3408190     t=   463751.4
Qu     115258 E=     -402.6038451099 steps=  372 RMS= 0.95052E-03 Markov E=    -403.3408328     t=   463752.5
Qu     115259 E=     -381.1938259396 steps=  751 RMS= 0.93314E-03 Markov E=    -402.6038451     t=   463755.4
Qu     115260 E=     -384.6646251096 steps=  603 RMS= 0.96561E-03 Markov E=    -402.6038451     t=   463757.7
Qu     115261 E=     -401.7689473356 steps=  439 RMS= 0.90035E-03 Markov E=    -402.6038451     t=   463759.1
Qu     115262 E=     -378.9806669830 steps=  692 RMS= 0.81109E-03 Markov E=    -402.6038451     t=   463761.8
Qu     115263 E=     -403.6903300882 steps=  462 RMS= 0.69457E-03 Markov E=    -402.6038451     t=   463763.3
Qu     115264 E=     -385.1974609960 steps=  489 RMS= 0.97704E-03 Markov E=    -403.6903301     t=   463764.9
Qu     115265 E=     -403.2921859833 steps=  441 RMS= 0.84507E-03 Markov E=    -403.6903301     t=   463766.4
Qu     115266 E=     -389.0683962896 steps=  505 RMS= 0.96513E-03 Markov E=    -403.2921860     t=   463768.1
Qu     115267 E=     -403.6903100000 steps=  400 RMS= 0.91761E-03 Markov E=    -403.2921860     t=   463769.3
Qu     115268 E=     -379.6022447817 steps= 1001 RMS= 0.98231E-03 Markov E=    -403.6903100     t=   463773.8
Qu     115269 E=     3312.3518635596 steps=  848 RMS= 0.72926E-03 Markov E=    -403.6903100     t=   463777.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115270  did not converge
Qu     115270 E=   403059.4856132270 steps= 5911 RMS= 0.16340E-02 Markov E=    -403.6903100     t=   463810.0
Qu     115271 E=     -403.6903295088 steps=  379 RMS= 0.75769E-03 Markov E=    -403.6903100     t=   463811.2
Qu     115272 E=     -403.6903141798 steps=  400 RMS= 0.83801E-03 Markov E=    -403.6903295     t=   463812.4
Qu     115273 E=     -403.2921483949 steps=  384 RMS= 0.79973E-03 Markov E=    -403.6903142     t=   463813.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115274  did not converge
Qu     115274 E=     -387.8818396164 steps=  989 RMS= 0.20073E-02 Markov E=    -403.2921484     t=   463818.1
Qu     115275 E=     -388.9860149324 steps=  514 RMS= 0.93668E-03 Markov E=    -403.2921484     t=   463819.8
Qu     115276 E=     -390.7845530493 steps=  477 RMS= 0.83597E-03 Markov E=    -403.2921484     t=   463821.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115277  did not converge
Qu     115277 E=   554942.1533932079 steps= 8845 RMS= 0.27991E-02 Markov E=    -403.2921484     t=   463871.1
Qu     115278 E=     -402.4869479030 steps=  619 RMS= 0.96951E-03 Markov E=    -403.2921484     t=   463873.5
Qu     115279 E=     -388.5505577406 steps= 1042 RMS= 0.93025E-03 Markov E=    -403.2921484     t=   463878.2
Qu     115280 E=     -390.3206550712 steps=  730 RMS= 0.58272E-03 Markov E=    -403.2921484     t=   463881.1
Qu     115281 E=     3325.5335114445 steps=  723 RMS= 0.81853E-03 Markov E=    -403.2921484     t=   463884.0
Qu     115282 E=     -380.2251160386 steps=  550 RMS= 0.83923E-03 Markov E=    -403.2921484     t=   463886.0
Qu     115283 E=     -390.9245856991 steps=  630 RMS= 0.90676E-03 Markov E=    -403.2921484     t=   463888.4
Qu     115284 E=     -386.3844606401 steps=  555 RMS= 0.87459E-03 Markov E=    -403.2921484     t=   463890.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115285  did not converge
Qu     115285 E=     -385.8146901096 steps=  989 RMS= 0.28095E-01 Markov E=    -403.2921484     t=   463894.7
Qu     115286 E=     -401.7558532875 steps=  567 RMS= 0.98812E-03 Markov E=    -403.2921484     t=   463896.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115287  did not converge
Qu     115287 E=   431832.7297302435 steps= 7535 RMS= 0.81747E-02 Markov E=    -401.7558533     t=   463938.6
Qu     115288 E=     -403.2921948869 steps=  392 RMS= 0.75270E-03 Markov E=    -401.7558533     t=   463939.8
Qu     115289 E=     -401.4864506022 steps=  516 RMS= 0.99317E-03 Markov E=    -403.2921949     t=   463941.6
Qu     115290 E=     -403.6903013054 steps=  435 RMS= 0.94435E-03 Markov E=    -403.2921949     t=   463943.0
Qu     115291 E=     -403.7378133598 steps=  570 RMS= 0.67730E-03 Markov E=    -403.6903013     t=   463945.1
Qu     115292 E=     -403.2921869054 steps=  406 RMS= 0.81929E-03 Markov E=    -403.7378134     t=   463946.4
Qu     115293 E=     -403.2921965374 steps=  482 RMS= 0.85321E-03 Markov E=    -403.2921869     t=   463948.0
Qu     115294 E=     -403.7378214873 steps=  773 RMS= 0.82537E-03 Markov E=    -403.2921965     t=   463951.3
Qu     115295 E=     -403.7378264579 steps=  506 RMS= 0.92673E-03 Markov E=    -403.7378215     t=   463953.1
Qu     115296 E=     -395.2396700230 steps=  572 RMS= 0.88259E-03 Markov E=    -403.7378265     t=   463955.2
Qu     115297 E=     -384.8033551870 steps=  421 RMS= 0.96083E-03 Markov E=    -403.7378265     t=   463956.6
Qu     115298 E=     -401.4864411535 steps=  576 RMS= 0.95780E-03 Markov E=    -403.7378265     t=   463958.7
Qu     115299 E=     -395.2396392313 steps=  444 RMS= 0.77173E-03 Markov E=    -403.7378265     t=   463960.1
Qu     115300 E=     -395.2749839172 steps=  505 RMS= 0.93220E-03 Markov E=    -403.7378265     t=   463961.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115301  did not converge
Qu     115301 E=   406234.0573965409 steps= 5521 RMS= 0.92717E-02 Markov E=    -403.7378265     t=   463992.0
Qu     115302 E=     -384.3656960000 steps=  876 RMS= 0.77548E-03 Markov E=    -403.7378265     t=   463995.4
Qu     115303 E=     -395.8127330620 steps=  725 RMS= 0.68658E-03 Markov E=    -403.7378265     t=   463998.5
Qu     115304 E=     -403.7378182591 steps=  477 RMS= 0.93300E-03 Markov E=    -403.7378265     t=   464000.1
Qu     115305 E=     -403.6903401734 steps=  455 RMS= 0.98235E-03 Markov E=    -403.7378183     t=   464001.5
Qu     115306 E=     -391.6436352359 steps=  464 RMS= 0.93458E-03 Markov E=    -403.6903402     t=   464003.0
Qu     115307 E=     -401.4864565782 steps=  514 RMS= 0.92039E-03 Markov E=    -403.6903402     t=   464004.8
Qu     115308 E=     -389.9980728711 steps=  544 RMS= 0.77951E-03 Markov E=    -403.6903402     t=   464006.8
Qu     115309 E=     -403.6902496811 steps=  333 RMS= 0.98935E-03 Markov E=    -403.6903402     t=   464007.7
Qu     115310 E=     -402.5054324612 steps=  610 RMS= 0.90519E-03 Markov E=    -403.6902497     t=   464010.0
Qu     115311 E=     -402.5053988686 steps=  362 RMS= 0.87079E-03 Markov E=    -402.5054325     t=   464011.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115312  did not converge
Qu     115312 E=   604447.6179308756 steps= 9693 RMS= 0.12232E-01 Markov E=    -402.5053989     t=   464065.1
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     115313 E=     -398.9722628485 steps=  721 RMS= 0.85654E-03 Markov E=    -402.5053989     t=   464068.1
Qu     115314 E=     -397.9526105996 steps=  580 RMS= 0.95514E-03 Markov E=    -402.5053989     t=   464070.3
Qu     115315 E=     -402.5054015360 steps=  380 RMS= 0.85721E-03 Markov E=    -402.5053989     t=   464071.4
Qu     115316 E=     -388.3476636539 steps=  940 RMS= 0.99639E-03 Markov E=    -402.5054015     t=   464075.6
Qu     115317 E=     -393.9011360359 steps=  508 RMS= 0.97877E-03 Markov E=    -402.5054015     t=   464077.4
Qu     115318 E=     -403.0417529221 steps=  497 RMS= 0.99051E-03 Markov E=    -402.5054015     t=   464079.1
Qu     115319 E=     -403.0417339806 steps=  466 RMS= 0.95729E-03 Markov E=    -403.0417529     t=   464080.7
Qu     115320 E=     -403.0417365401 steps=  403 RMS= 0.86541E-03 Markov E=    -403.0417340     t=   464081.9
Qu     115321 E=     -395.1848632119 steps=  456 RMS= 0.99350E-03 Markov E=    -403.0417365     t=   464083.4
Qu     115322 E=     -392.5023952956 steps=  696 RMS= 0.70084E-03 Markov E=    -403.0417365     t=   464086.2
Qu     115323 E=     -403.0417315892 steps=  386 RMS= 0.98143E-03 Markov E=    -403.0417365     t=   464087.3
Qu     115324 E=     -388.0231255379 steps=  484 RMS= 0.94563E-03 Markov E=    -403.0417316     t=   464089.0
Qu     115325 E=     -378.5782082415 steps=  812 RMS= 0.91753E-03 Markov E=    -403.0417316     t=   464092.2
Qu     115326 E=     3319.4950271524 steps=  924 RMS= 0.90169E-03 Markov E=    -403.0417316     t=   464096.2
Qu     115327 E=     -402.5054224607 steps=  357 RMS= 0.95604E-03 Markov E=    -403.0417316     t=   464097.2
Qu     115328 E=     -402.0793464438 steps=  521 RMS= 0.81381E-03 Markov E=    -402.5054225     t=   464099.1
Qu     115329 E=     -386.4653836780 steps=  577 RMS= 0.93112E-03 Markov E=    -402.5054225     t=   464101.2
Qu     115330 E=     -388.9800906628 steps=  616 RMS= 0.81511E-03 Markov E=    -402.5054225     t=   464103.5
Qu     115331 E=     -397.6794756465 steps=  486 RMS= 0.69027E-03 Markov E=    -402.5054225     t=   464105.2
Qu     115332 E=     -403.0417615656 steps=  525 RMS= 0.79014E-03 Markov E=    -402.5054225     t=   464107.0
Qu     115333 E=     -400.7075395126 steps=  409 RMS= 0.98045E-03 Markov E=    -403.0417616     t=   464108.3
Qu     115334 E=     -403.0602624893 steps=  780 RMS= 0.87615E-03 Markov E=    -403.0417616     t=   464111.5
Qu     115335 E=     -402.5054211709 steps=  388 RMS= 0.94857E-03 Markov E=    -403.0602625     t=   464112.7
Qu     115336 E=     -401.1534122690 steps=  506 RMS= 0.96715E-03 Markov E=    -402.5054212     t=   464114.4
Qu     115337 E=     -400.3779890241 steps=  580 RMS= 0.95466E-03 Markov E=    -401.1534123     t=   464116.5
Qu     115338 E=     -388.2598300001 steps=  604 RMS= 0.90348E-03 Markov E=    -400.3779890     t=   464118.8
Qu     115339 E=     -401.1537851181 steps=  409 RMS= 0.83257E-03 Markov E=    -400.3779890     t=   464120.0
Qu     115340 E=     -376.0397459251 steps= 1062 RMS= 0.99217E-03 Markov E=    -401.1537851     t=   464124.6
Qu     115341 E=     -399.7776876833 steps=  512 RMS= 0.87755E-03 Markov E=    -401.1537851     t=   464126.4
Qu     115342 E=     -391.6371679308 steps=  730 RMS= 0.92733E-03 Markov E=    -401.1537851     t=   464129.3
Qu     115343 E=     -383.2900073249 steps=  807 RMS= 0.66641E-03 Markov E=    -401.1537851     t=   464132.6
Qu     115344 E=     -398.6899260502 steps=  539 RMS= 0.95168E-03 Markov E=    -401.1537851     t=   464134.6
Qu     115345 E=     -387.2221777127 steps=  737 RMS= 0.97137E-03 Markov E=    -401.1537851     t=   464137.6
Qu     115346 E=     -403.0417578697 steps=  733 RMS= 0.87248E-03 Markov E=    -401.1537851     t=   464140.6
Qu     115347 E=     -391.6613633140 steps=  611 RMS= 0.82896E-03 Markov E=    -403.0417579     t=   464142.8
Qu     115348 E=     -388.7751015720 steps=  490 RMS= 0.96353E-03 Markov E=    -403.0417579     t=   464144.4
WARNING - Quench  115349  did not converge
Qu     115349 E=  1015561.0165290070 steps=10000 RMS= 0.14838     Markov E=    -403.0417579     t=   464200.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115350  did not converge
Qu     115350 E=   602283.5032141049 steps= 8812 RMS= 0.24461E-02 Markov E=    -403.0417579     t=   464248.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     115351 E=     2123.4186000307 steps=  467 RMS= 0.93180E-03 Markov E=    -403.0417579     t=   464250.0
Qu     115352 E=     -390.4739557808 steps=  540 RMS= 0.86093E-03 Markov E=    -403.0417579     t=   464251.9
Qu     115353 E=     -382.0606546540 steps=  774 RMS= 0.82093E-03 Markov E=    -403.0417579     t=   464255.0
Qu     115354 E=     -402.5054330372 steps=  640 RMS= 0.86608E-03 Markov E=    -403.0417579     t=   464257.5
Qu     115355 E=     -390.7278609506 steps=  727 RMS= 0.96103E-03 Markov E=    -403.0417579     t=   464260.5
Qu     115356 E=     -390.0198250616 steps=  495 RMS= 0.81493E-03 Markov E=    -403.0417579     t=   464262.1
Qu     115357 E=     -391.9150649719 steps=  469 RMS= 0.99823E-03 Markov E=    -403.0417579     t=   464263.7
Qu     115358 E=     -403.0464959784 steps=  606 RMS= 0.94547E-03 Markov E=    -403.0417579     t=   464265.9
Qu     115359 E=     -403.0417442955 steps=  326 RMS= 0.84484E-03 Markov E=    -403.0464960     t=   464266.9
Qu     115360 E=     -396.9905680014 steps=  685 RMS= 0.94415E-03 Markov E=    -403.0417443     t=   464269.6
Qu     115361 E=     -388.6415271696 steps=  787 RMS= 0.90168E-03 Markov E=    -403.0417443     t=   464272.8
Qu     115362 E=     -402.5054217592 steps=  543 RMS= 0.99895E-03 Markov E=    -403.0417443     t=   464274.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115363  did not converge
Qu     115363 E=     -363.2569228266 steps=  995 RMS=  1.3970     Markov E=    -402.5054218     t=   464279.2
Qu     115364 E=     -373.1279324483 steps=  734 RMS= 0.97198E-03 Markov E=    -402.5054218     t=   464282.1
Qu     115365 E=     -393.4968387663 steps=  518 RMS= 0.89976E-03 Markov E=    -402.5054218     t=   464283.9
Qu     115366 E=     -402.5054162816 steps=  391 RMS= 0.93009E-03 Markov E=    -402.5054218     t=   464285.1
Qu     115367 E=     -402.5054276256 steps=  418 RMS= 0.76894E-03 Markov E=    -402.5054163     t=   464286.4
Qu     115368 E=     -394.5579771590 steps=  615 RMS= 0.93930E-03 Markov E=    -402.5054276     t=   464288.7
Qu     115369 E=     -403.0417522620 steps=  464 RMS= 0.89883E-03 Markov E=    -402.5054276     t=   464290.3
Qu     115370 E=     -388.6914953385 steps=  847 RMS= 0.95474E-03 Markov E=    -403.0417523     t=   464293.7
Qu     115371 E=     -397.9528676396 steps=  698 RMS= 0.83126E-03 Markov E=    -403.0417523     t=   464296.5
Qu     115372 E=     -389.2923581186 steps=  555 RMS= 0.94546E-03 Markov E=    -403.0417523     t=   464298.5
Qu     115373 E=     -403.0417580041 steps=  393 RMS= 0.76311E-03 Markov E=    -403.0417523     t=   464299.7
Qu     115374 E=     -395.9591582447 steps=  510 RMS= 0.93203E-03 Markov E=    -403.0417580     t=   464301.4
Qu     115375 E=     -398.3405379163 steps=  625 RMS= 0.85288E-03 Markov E=    -403.0417580     t=   464303.8
Qu     115376 E=     -378.2616454000 steps=  629 RMS= 0.75960E-03 Markov E=    -403.0417580     t=   464306.3
Qu     115377 E=     -393.0028983864 steps=  579 RMS= 0.81933E-03 Markov E=    -403.0417580     t=   464308.4
Qu     115378 E=     -400.8329712884 steps=  642 RMS= 0.73344E-03 Markov E=    -403.0417580     t=   464311.0
Qu     115379 E=     -390.9888412341 steps=  579 RMS= 0.91994E-03 Markov E=    -403.0417580     t=   464313.2
Qu     115380 E=     -399.5005036438 steps=  387 RMS= 0.91181E-03 Markov E=    -403.0417580     t=   464314.3
Qu     115381 E=     -399.5772439920 steps=  568 RMS= 0.82825E-03 Markov E=    -403.0417580     t=   464316.4
Qu     115382 E=     -376.1742594936 steps= 1124 RMS= 0.93420E-03 Markov E=    -399.5772440     t=   464321.5
Qu     115383 E=     -382.7679543060 steps=  747 RMS= 0.72433E-03 Markov E=    -399.5772440     t=   464324.4
Qu     115384 E=     -395.1529717717 steps=  508 RMS= 0.93491E-03 Markov E=    -399.5772440     t=   464326.2
Qu     115385 E=     -391.8523090326 steps=  552 RMS= 0.92148E-03 Markov E=    -399.5772440     t=   464328.2
Qu     115386 E=     -397.0667585993 steps=  413 RMS= 0.97329E-03 Markov E=    -399.5772440     t=   464329.4
Qu     115387 E=     -400.3413546476 steps=  603 RMS= 0.86532E-03 Markov E=    -397.0667586     t=   464331.8
WARNING - Quench  115388  did not converge
Qu     115388 E=   969893.5681782207 steps=10000 RMS=  10.693     Markov E=    -400.3413546     t=   464386.8
WARNING - Quench  115389  did not converge
Qu     115389 E=   968113.0576183677 steps=10000 RMS=  3.7969     Markov E=    -400.3413546     t=   464441.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115390  did not converge
Qu     115390 E=   552312.2846023119 steps= 8624 RMS= 0.47366E-02 Markov E=    -400.3413546     t=   464488.9
Qu     115391 E=     -397.0239345035 steps=  788 RMS= 0.83290E-03 Markov E=    -400.3413546     t=   464492.1
Qu     115392 E=     -401.6739595150 steps=  733 RMS= 0.82497E-03 Markov E=    -400.3413546     t=   464495.1
Qu     115393 E=     -382.3559144446 steps=  594 RMS= 0.92881E-03 Markov E=    -401.6739595     t=   464497.3
Qu     115394 E=     -399.9048878339 steps=  831 RMS= 0.74036E-03 Markov E=    -401.6739595     t=   464500.8
Qu     115395 E=     -385.1266680286 steps=  756 RMS= 0.74402E-03 Markov E=    -399.9048878     t=   464503.8
Qu     115396 E=     -399.8159180147 steps=  418 RMS= 0.79204E-03 Markov E=    -399.9048878     t=   464505.1
Qu     115397 E=     -395.0574254700 steps=  616 RMS= 0.99458E-03 Markov E=    -399.8159180     t=   464507.4
Qu     115398 E=     -401.6739662867 steps=  516 RMS= 0.82839E-03 Markov E=    -399.8159180     t=   464509.3
Qu     115399 E=     -401.6739466773 steps=  372 RMS= 0.99631E-03 Markov E=    -401.6739663     t=   464510.4
Qu     115400 E=     -395.9604414415 steps=  698 RMS= 0.61172E-03 Markov E=    -401.6739467     t=   464513.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     115401 E=     -395.4584208430 steps=  405 RMS= 0.96327E-03 Markov E=    -401.6739467     t=   464514.4
Qu     115402 E=     -399.3581256093 steps=  782 RMS= 0.99979E-03 Markov E=    -401.6739467     t=   464517.7
Qu     115403 E=     -393.3426151816 steps=  589 RMS= 0.72926E-03 Markov E=    -399.3581256     t=   464519.9
Qu     115404 E=     -397.1610689329 steps=  574 RMS= 0.99914E-03 Markov E=    -399.3581256     t=   464522.0
Qu     115405 E=     -389.6285554235 steps=  690 RMS= 0.99518E-03 Markov E=    -399.3581256     t=   464524.7
Qu     115406 E=     -399.1634771186 steps=  528 RMS= 0.84531E-03 Markov E=    -399.3581256     t=   464526.6
Qu     115407 E=     -402.5054146917 steps=  499 RMS= 0.86667E-03 Markov E=    -399.1634771     t=   464528.4
Qu     115408 E=     -383.8312227305 steps=  605 RMS= 0.83150E-03 Markov E=    -402.5054147     t=   464530.6
Qu     115409 E=     -403.0417347281 steps=  355 RMS= 0.80367E-03 Markov E=    -402.5054147     t=   464531.7
Qu     115410 E=     -391.2134732039 steps=  517 RMS= 0.95970E-03 Markov E=    -403.0417347     t=   464533.5
Qu     115411 E=     -381.3487007187 steps=  499 RMS= 0.91850E-03 Markov E=    -403.0417347     t=   464535.2
Qu     115412 E=     -403.0417564165 steps=  612 RMS= 0.76967E-03 Markov E=    -403.0417347     t=   464537.5
Qu     115413 E=     -396.9628893204 steps=  667 RMS= 0.81200E-03 Markov E=    -403.0417564     t=   464540.2
Qu     115414 E=     -389.6688100269 steps=  696 RMS= 0.97150E-03 Markov E=    -403.0417564     t=   464543.0
Qu     115415 E=     -392.1133938718 steps=  519 RMS= 0.96417E-03 Markov E=    -403.0417564     t=   464544.8
Qu     115416 E=     -399.5005207785 steps=  529 RMS= 0.85490E-03 Markov E=    -403.0417564     t=   464546.7
Qu     115417 E=     -394.6123021341 steps=  508 RMS= 0.78893E-03 Markov E=    -399.5005208     t=   464548.4
Qu     115418 E=     -399.5005020426 steps=  318 RMS= 0.88772E-03 Markov E=    -399.5005208     t=   464549.3
Qu     115419 E=     -390.0923038849 steps=  538 RMS= 0.93693E-03 Markov E=    -399.5005020     t=   464551.2
Qu     115420 E=     -394.8507876479 steps=  551 RMS= 0.87232E-03 Markov E=    -399.5005020     t=   464553.2
Qu     115421 E=     -402.1021614349 steps=  670 RMS= 0.74302E-03 Markov E=    -399.5005020     t=   464555.9
Qu     115422 E=     -393.0816791847 steps=  603 RMS= 0.74722E-03 Markov E=    -402.1021614     t=   464558.1
Qu     115423 E=     -402.1013479666 steps=  594 RMS= 0.83885E-03 Markov E=    -402.1021614     t=   464560.3
Qu     115424 E=     -397.8983465750 steps=  710 RMS= 0.98859E-03 Markov E=    -402.1013480     t=   464563.2
Qu     115425 E=     -393.6051323547 steps= 1098 RMS= 0.85793E-03 Markov E=    -402.1013480     t=   464568.0
Qu     115426 E=     -361.1782989730 steps=  773 RMS= 0.89971E-03 Markov E=    -402.1013480     t=   464571.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115427  did not converge
Qu     115427 E=     -387.3401689688 steps=  994 RMS= 0.28201E-02 Markov E=    -402.1013480     t=   464575.5
Qu     115428 E=     -398.8313612050 steps=  395 RMS= 0.98170E-03 Markov E=    -402.1013480     t=   464576.7
Qu     115429 E=     -387.1807909818 steps=  640 RMS= 0.94739E-03 Markov E=    -402.1013480     t=   464579.1
Qu     115430 E=     -387.7499744757 steps= 1115 RMS= 0.96038E-03 Markov E=    -402.1013480     t=   464584.2
Qu     115431 E=     -403.0417614511 steps=  492 RMS= 0.75075E-03 Markov E=    -402.1013480     t=   464585.9
Qu     115432 E=     -403.0417612175 steps=  475 RMS= 0.75621E-03 Markov E=    -403.0417615     t=   464587.4
Qu     115433 E=     -403.0464369490 steps=  537 RMS= 0.76066E-03 Markov E=    -403.0417612     t=   464589.4
Qu     115434 E=     -403.0417446309 steps=  329 RMS= 0.84717E-03 Markov E=    -403.0464369     t=   464590.3
Qu     115435 E=     -403.0146383863 steps=  813 RMS= 0.91831E-03 Markov E=    -403.0417446     t=   464593.7
Qu     115436 E=     -396.2202220571 steps=  875 RMS= 0.66871E-03 Markov E=    -403.0146384     t=   464597.4
Qu     115437 E=     -395.0546900879 steps=  610 RMS= 0.87443E-03 Markov E=    -403.0146384     t=   464599.6
Qu     115438 E=     -399.5004492544 steps=  269 RMS= 0.89652E-03 Markov E=    -403.0146384     t=   464600.3
Qu     115439 E=     -400.3467180654 steps=  613 RMS= 0.97216E-03 Markov E=    -403.0146384     t=   464602.6
Qu     115440 E=     -398.3388230004 steps=  734 RMS= 0.97870E-03 Markov E=    -403.0146384     t=   464605.6
Qu     115441 E=     -373.4801249884 steps=  567 RMS= 0.77919E-03 Markov E=    -403.0146384     t=   464607.6
Qu     115442 E=     -400.3775977381 steps=  612 RMS= 0.80178E-03 Markov E=    -403.0146384     t=   464610.0
Qu     115443 E=     -394.5978530305 steps=  563 RMS= 0.98525E-03 Markov E=    -403.0146384     t=   464612.0
Qu     115444 E=     -402.5054677743 steps=  487 RMS= 0.92731E-03 Markov E=    -403.0146384     t=   464613.6
Qu     115445 E=     -402.5053928629 steps=  677 RMS= 0.87091E-03 Markov E=    -403.0146384     t=   464616.3
Qu     115446 E=     -389.2433732713 steps=  418 RMS= 0.91119E-03 Markov E=    -402.5053929     t=   464617.6
Qu     115447 E=     -403.0417241896 steps=  432 RMS= 0.95491E-03 Markov E=    -402.5053929     t=   464619.0
Qu     115448 E=     -389.7716144318 steps=  540 RMS= 0.97140E-03 Markov E=    -403.0417242     t=   464620.9
Qu     115449 E=     -395.5571607152 steps=  709 RMS= 0.93709E-03 Markov E=    -403.0417242     t=   464623.8
Qu     115450 E=     -403.0417583378 steps=  491 RMS= 0.83358E-03 Markov E=    -403.0417242     t=   464625.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     115451 E=     -403.0942994616 steps=  765 RMS= 0.69469E-03 Markov E=    -403.0417583     t=   464628.7
Qu     115452 E=     -385.8965289678 steps=  650 RMS= 0.91465E-03 Markov E=    -403.0942995     t=   464631.3
Qu     115453 E=     -392.8841226050 steps=  522 RMS= 0.74420E-03 Markov E=    -403.0942995     t=   464633.2
Qu     115454 E=     -394.1260396985 steps=  586 RMS= 0.99607E-03 Markov E=    -403.0942995     t=   464635.4
Qu     115455 E=     -403.0417487224 steps=  476 RMS= 0.81751E-03 Markov E=    -403.0942995     t=   464637.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115456  did not converge
Qu     115456 E=   554950.0200721408 steps= 8231 RMS= 0.69345E-02 Markov E=    -403.0417487     t=   464682.5
Qu     115457 E=     -393.4916251344 steps=  621 RMS= 0.87429E-03 Markov E=    -403.0417487     t=   464684.9
Qu     115458 E=     -389.0995023851 steps=  740 RMS= 0.74623E-03 Markov E=    -403.0417487     t=   464687.9
Qu     115459 E=     -402.5054270921 steps=  416 RMS= 0.99813E-03 Markov E=    -403.0417487     t=   464689.2
Qu     115460 E=     -402.2193960178 steps=  756 RMS= 0.67143E-03 Markov E=    -402.5054271     t=   464692.3
Qu     115461 E=     -402.2390840811 steps=  440 RMS= 0.98449E-03 Markov E=    -402.2193960     t=   464693.6
Qu     115462 E=     -398.6187399144 steps=  364 RMS= 0.81389E-03 Markov E=    -402.2390841     t=   464694.7
Qu     115463 E=     -402.2390648966 steps=  398 RMS= 0.87463E-03 Markov E=    -402.2390841     t=   464695.9
WARNING - Quench  115464  did not converge
Qu     115464 E=  1802890.6964694460 steps=10000 RMS= 0.13588     Markov E=    -402.2390649     t=   464751.3
Qu     115465 E=     -387.3117292884 steps=  776 RMS= 0.60875E-03 Markov E=    -402.2390649     t=   464754.5
Qu     115466 E=     -402.2391093820 steps=  900 RMS= 0.84186E-03 Markov E=    -402.2390649     t=   464758.3
WARNING - Quench  115467  did not converge
Qu     115467 E=  1010155.1487553050 steps=10000 RMS= 0.14436     Markov E=    -402.2391094     t=   464813.2
Qu     115468 E=     -383.6594074827 steps=  852 RMS= 0.96029E-03 Markov E=    -402.2391094     t=   464816.6
Qu     115469 E=     -384.2606875037 steps=  677 RMS= 0.69774E-03 Markov E=    -402.2391094     t=   464819.2
Qu     115470 E=     -402.2390822329 steps=  437 RMS= 0.90391E-03 Markov E=    -402.2391094     t=   464820.6
Qu     115471 E=     -387.7480366331 steps=  579 RMS= 0.93741E-03 Markov E=    -402.2390822     t=   464822.7
Qu     115472 E=     -386.3360553089 steps=  518 RMS= 0.98665E-03 Markov E=    -402.2390822     t=   464824.5
Qu     115473 E=     -402.2390970951 steps=  495 RMS= 0.91170E-03 Markov E=    -402.2390822     t=   464826.1
Qu     115474 E=     -402.2391075645 steps=  499 RMS= 0.97506E-03 Markov E=    -402.2390971     t=   464827.8
Qu     115475 E=     -402.2391067332 steps=  683 RMS= 0.81337E-03 Markov E=    -402.2391076     t=   464830.5
Qu     115476 E=     -395.6331053391 steps=  753 RMS= 0.97017E-03 Markov E=    -402.2391067     t=   464833.5
Qu     115477 E=     -386.2147165802 steps=  602 RMS= 0.88523E-03 Markov E=    -402.2391067     t=   464835.8
Qu     115478 E=     -389.5982546468 steps=  781 RMS= 0.70916E-03 Markov E=    -402.2391067     t=   464838.9
Qu     115479 E=     -394.2225669028 steps=  652 RMS= 0.93084E-03 Markov E=    -402.2391067     t=   464841.4
Qu     115480 E=     -402.2390990773 steps=  519 RMS= 0.97636E-03 Markov E=    -402.2391067     t=   464843.2
Qu     115481 E=     -402.2194375015 steps=  678 RMS= 0.90175E-03 Markov E=    -402.2390991     t=   464845.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115482  did not converge
Qu     115482 E=   554943.1301614603 steps= 8028 RMS= 0.24827E-02 Markov E=    -402.2194375     t=   464890.1
Qu     115483 E=     -401.4270904147 steps=  936 RMS= 0.94086E-03 Markov E=    -402.2194375     t=   464894.1
Qu     115484 E=     -377.7851661623 steps=  634 RMS= 0.86539E-03 Markov E=    -401.4270904     t=   464896.5
Qu     115485 E=   148684.8631340827 steps= 4133 RMS= 0.96871E-03 Markov E=    -401.4270904     t=   464918.3
Qu     115486 E=     -380.4668852894 steps=  455 RMS= 0.95369E-03 Markov E=    -401.4270904     t=   464919.8
Qu     115487 E=     -388.7679624570 steps=  556 RMS= 0.95604E-03 Markov E=    -401.4270904     t=   464921.7
Qu     115488 E=     -383.3905680042 steps=  562 RMS= 0.87876E-03 Markov E=    -401.4270904     t=   464923.8
Qu     115489 E=     -396.5901827990 steps=  735 RMS= 0.86979E-03 Markov E=    -401.4270904     t=   464926.7
Qu     115490 E=     -395.2415039146 steps=  611 RMS= 0.87569E-03 Markov E=    -401.4270904     t=   464929.1
Qu     115491 E=     -401.3735512259 steps=  620 RMS= 0.95906E-03 Markov E=    -401.4270904     t=   464931.5
Qu     115492 E=     -402.2391009731 steps=  784 RMS= 0.96544E-03 Markov E=    -401.3735512     t=   464934.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115493  did not converge
Qu     115493 E=   426693.3638274177 steps= 8418 RMS= 0.30281E-02 Markov E=    -402.2391010     t=   464980.8
Qu     115494 E=     -388.7593923426 steps=  519 RMS= 0.94750E-03 Markov E=    -402.2391010     t=   464982.6
Qu     115495 E=     -378.3103392416 steps=  762 RMS= 0.67395E-03 Markov E=    -402.2391010     t=   464985.6
Qu     115496 E=     -386.4937350433 steps=  490 RMS= 0.99082E-03 Markov E=    -402.2391010     t=   464987.2
Qu     115497 E=     -397.4551023295 steps=  662 RMS= 0.84986E-03 Markov E=    -402.2391010     t=   464989.8
Qu     115498 E=     -402.2391081724 steps=  545 RMS= 0.88419E-03 Markov E=    -402.2391010     t=   464991.7
Qu     115499 E=     -397.1977155965 steps=  409 RMS= 0.86202E-03 Markov E=    -402.2391082     t=   464993.0
Qu     115500 E=     -395.1304611710 steps=  505 RMS= 0.84585E-03 Markov E=    -402.2391082     t=   464994.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     115501 E=     -403.0417406699 steps=  481 RMS= 0.86632E-03 Markov E=    -402.2391082     t=   464996.4
Qu     115502 E=     -403.0417539720 steps=  505 RMS= 0.94653E-03 Markov E=    -403.0417407     t=   464998.2
Qu     115503 E=     -386.1726458986 steps=  679 RMS= 0.82593E-03 Markov E=    -403.0417540     t=   465000.8
Qu     115504 E=     -387.3992259655 steps=  741 RMS= 0.63657E-03 Markov E=    -403.0417540     t=   465003.7
Qu     115505 E=     -394.8463214091 steps=  907 RMS= 0.86990E-03 Markov E=    -403.0417540     t=   465007.6
Qu     115506 E=     -372.3136777490 steps=  817 RMS= 0.71328E-03 Markov E=    -403.0417540     t=   465011.0
Qu     115507 E=     -399.1634872476 steps=  540 RMS= 0.77929E-03 Markov E=    -403.0417540     t=   465012.9
Qu     115508 E=     -388.7681519382 steps=  738 RMS= 0.92565E-03 Markov E=    -403.0417540     t=   465015.8
Qu     115509 E=     -383.2786461186 steps=  486 RMS= 0.96716E-03 Markov E=    -403.0417540     t=   465017.4
Qu     115510 E=     -395.4150204429 steps=  600 RMS= 0.89557E-03 Markov E=    -403.0417540     t=   465019.7
Qu     115511 E=     -403.0417500901 steps=  634 RMS= 0.98423E-03 Markov E=    -403.0417540     t=   465022.1
Qu     115512 E=     -403.0417586441 steps=  529 RMS= 0.89169E-03 Markov E=    -403.0417501     t=   465024.0
Qu     115513 E=     -403.0417383260 steps=  576 RMS= 0.93975E-03 Markov E=    -403.0417586     t=   465026.2
Qu     115514 E=     -390.2212204296 steps=  454 RMS= 0.97747E-03 Markov E=    -403.0417383     t=   465027.6
Qu     115515 E=     -388.1158964097 steps=  709 RMS= 0.80273E-03 Markov E=    -403.0417383     t=   465030.4
Qu     115516 E=     -395.9842526855 steps=  928 RMS= 0.80771E-03 Markov E=    -403.0417383     t=   465034.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115517  did not converge
Qu     115517 E=  1802892.5019641380 steps= 5162 RMS= 0.51484E-01 Markov E=    -403.0417383     t=   465062.7
Qu     115518 E=     -371.8158514827 steps=  580 RMS= 0.89989E-03 Markov E=    -403.0417383     t=   465064.7
Qu     115519 E=     3314.9342879344 steps=  907 RMS= 0.99652E-03 Markov E=    -403.0417383     t=   465068.7
Qu     115520 E=     -403.0417558762 steps=  432 RMS= 0.92578E-03 Markov E=    -403.0417383     t=   465070.0
Qu     115521 E=     -386.0489927506 steps=  519 RMS= 0.75224E-03 Markov E=    -403.0417559     t=   465071.7
Qu     115522 E=     -389.2617596871 steps=  696 RMS= 0.90447E-03 Markov E=    -403.0417559     t=   465074.5
Qu     115523 E=     -391.2026710862 steps=  478 RMS= 0.94667E-03 Markov E=    -403.0417559     t=   465076.1
Qu     115524 E=     -403.0417081503 steps=  435 RMS= 0.97416E-03 Markov E=    -403.0417559     t=   465077.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115525  did not converge
Qu     115525 E=  1010166.1241997140 steps= 9947 RMS= 0.11036E-01 Markov E=    -403.0417082     t=   465132.0
Qu     115526 E=     -391.9154293933 steps=  571 RMS= 0.92164E-03 Markov E=    -403.0417082     t=   465134.1
Qu     115527 E=     -393.8069124369 steps=  690 RMS= 0.99804E-03 Markov E=    -403.0417082     t=   465136.9
Qu     115528 E=     -376.8699281601 steps=  564 RMS= 0.75426E-03 Markov E=    -403.0417082     t=   465138.9
Qu     115529 E=     -388.6830067809 steps=  753 RMS= 0.95555E-03 Markov E=    -403.0417082     t=   465142.0
Qu     115530 E=     -379.6514974669 steps= 1078 RMS= 0.90711E-03 Markov E=    -403.0417082     t=   465146.7
Qu     115531 E=     1611.0817867680 steps=  869 RMS= 0.79030E-03 Markov E=    -403.0417082     t=   465150.4
Qu     115532 E=     -385.4020328893 steps=  556 RMS= 0.98436E-03 Markov E=    -403.0417082     t=   465152.3
Qu     115533 E=     -402.5052346316 steps=  543 RMS= 0.80988E-03 Markov E=    -403.0417082     t=   465154.3
Qu     115534 E=     -403.0417571837 steps=  426 RMS= 0.59449E-03 Markov E=    -403.0417082     t=   465155.6
Qu     115535 E=     -382.5316190020 steps=  714 RMS= 0.96777E-03 Markov E=    -403.0417572     t=   465158.3
Qu     115536 E=     -403.0417501008 steps=  369 RMS= 0.77451E-03 Markov E=    -403.0417572     t=   465159.3
Qu     115537 E=     -391.8996039545 steps=  361 RMS= 0.91500E-03 Markov E=    -403.0417501     t=   465160.4
Qu     115538 E=     -387.8843202626 steps=  672 RMS= 0.80661E-03 Markov E=    -403.0417501     t=   465163.0
Qu     115539 E=     -391.2929267213 steps=  642 RMS= 0.98188E-03 Markov E=    -403.0417501     t=   465165.4
Qu     115540 E=     -402.5054268327 steps=  548 RMS= 0.86582E-03 Markov E=    -403.0417501     t=   465167.4
Qu     115541 E=     -394.9436965222 steps=  597 RMS= 0.72371E-03 Markov E=    -402.5054268     t=   465169.5
Qu     115542 E=     -392.5688474210 steps=  494 RMS= 0.97154E-03 Markov E=    -402.5054268     t=   465171.2
Qu     115543 E=     -393.4968225377 steps=  546 RMS= 0.88337E-03 Markov E=    -402.5054268     t=   465173.1
Qu     115544 E=     -403.0417546026 steps=  540 RMS= 0.99507E-03 Markov E=    -402.5054268     t=   465175.1
Qu     115545 E=     -403.0417539665 steps=  364 RMS= 0.93929E-03 Markov E=    -403.0417546     t=   465176.2
Qu     115546 E=     -391.4649892192 steps=  539 RMS= 0.94199E-03 Markov E=    -403.0417540     t=   465178.1
Qu     115547 E=     -395.6176745894 steps=  589 RMS= 0.98774E-03 Markov E=    -403.0417540     t=   465180.3
Qu     115548 E=     -382.1241183519 steps=  777 RMS= 0.86196E-03 Markov E=    -403.0417540     t=   465183.4
Qu     115549 E=     -390.5354822243 steps=  654 RMS= 0.91098E-03 Markov E=    -403.0417540     t=   465185.9
Qu     115550 E=     -378.5320466839 steps=  410 RMS= 0.98285E-03 Markov E=    -403.0417540     t=   465187.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     115551 E=     -369.9661385701 steps=  699 RMS= 0.96998E-03 Markov E=    -403.0417540     t=   465189.9
Qu     115552 E=     -402.5054261892 steps=  341 RMS= 0.73348E-03 Markov E=    -403.0417540     t=   465190.8
Qu     115553 E=     -400.3775881230 steps=  530 RMS= 0.87080E-03 Markov E=    -403.0417540     t=   465192.7
Qu     115554 E=     -398.2975717196 steps=  522 RMS= 0.95585E-03 Markov E=    -403.0417540     t=   465194.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115555  did not converge
Qu     115555 E=   402780.9109316124 steps= 9060 RMS= 0.40961E-02 Markov E=    -403.0417540     t=   465244.6
Qu     115556 E=     -403.0417385420 steps=  358 RMS= 0.90792E-03 Markov E=    -403.0417540     t=   465245.6
Qu     115557 E=     3323.4166274136 steps= 1083 RMS= 0.84189E-03 Markov E=    -403.0417385     t=   465250.4
Qu     115558 E=     2097.6569286093 steps=  405 RMS= 0.99224E-03 Markov E=    -403.0417385     t=   465251.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115559  did not converge
Qu     115559 E=   750651.4835336006 steps= 4090 RMS= 0.81801E-02 Markov E=    -403.0417385     t=   465272.8
TRP  11 in SEG  1 has failed the amide bond check with angle77.168 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     115560 E=     -398.3420948427 steps=  667 RMS= 0.98312E-03 Markov E=    -403.0417385     t=   465275.4
Qu     115561 E=     -403.0464424401 steps=  550 RMS= 0.64864E-03 Markov E=    -403.0417385     t=   465277.3
Qu     115562 E=     -403.0417409565 steps=  546 RMS= 0.98586E-03 Markov E=    -403.0464424     t=   465279.3
Qu     115563 E=     -368.5137134824 steps=  693 RMS= 0.90755E-03 Markov E=    -403.0417410     t=   465281.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115564  did not converge
Qu     115564 E=   552312.1706305298 steps= 8715 RMS= 0.12022E-02 Markov E=    -403.0417410     t=   465329.0
Qu     115565 E=     -402.5054358556 steps=  594 RMS= 0.69325E-03 Markov E=    -403.0417410     t=   465331.2
Qu     115566 E=     -397.2143244920 steps=  563 RMS= 0.82996E-03 Markov E=    -402.5054359     t=   465333.3
Qu     115567 E=     -372.1592484735 steps= 1005 RMS= 0.85720E-03 Markov E=    -402.5054359     t=   465337.7
WARNING - Quench  115568  did not converge
Qu     115568 E=   602286.2367491919 steps=10000 RMS=  1.8051     Markov E=    -402.5054359     t=   465392.8
Qu     115569 E=     -390.9494176406 steps=  346 RMS= 0.92030E-03 Markov E=    -402.5054359     t=   465393.7
Qu     115570 E=     -402.5053921446 steps=  428 RMS= 0.87101E-03 Markov E=    -402.5054359     t=   465395.1
Qu     115571 E=     -383.1438328989 steps=  778 RMS= 0.69153E-03 Markov E=    -402.5053921     t=   465398.2
Qu     115572 E=     -391.8824383453 steps=  556 RMS= 0.98940E-03 Markov E=    -402.5053921     t=   465400.1
Qu     115573 E=     -401.8696435220 steps=  394 RMS= 0.97449E-03 Markov E=    -402.5053921     t=   465401.3
Qu     115574 E=     -402.0793400489 steps=  580 RMS= 0.71583E-03 Markov E=    -402.5053921     t=   465403.5
Qu     115575 E=     -392.0127380013 steps=  410 RMS= 0.96807E-03 Markov E=    -402.5053921     t=   465404.8
Qu     115576 E=     -403.0417502154 steps=  412 RMS= 0.91149E-03 Markov E=    -402.5053921     t=   465406.0
Qu     115577 E=     -382.7287876269 steps=  548 RMS= 0.98832E-03 Markov E=    -403.0417502     t=   465408.0
Qu     115578 E=     -379.7018077789 steps=  898 RMS= 0.87040E-03 Markov E=    -403.0417502     t=   465411.7
Qu     115579 E=     -400.0512432506 steps=  523 RMS= 0.70187E-03 Markov E=    -403.0417502     t=   465413.6
Qu     115580 E=     -390.7761709077 steps=  415 RMS= 0.96960E-03 Markov E=    -403.0417502     t=   465414.8
Qu     115581 E=     -392.8307614944 steps=  826 RMS= 0.92625E-03 Markov E=    -403.0417502     t=   465418.3
Qu     115582 E=     -398.3409100333 steps=  645 RMS= 0.70826E-03 Markov E=    -403.0417502     t=   465420.8
Qu     115583 E=     -403.0417567550 steps=  508 RMS= 0.91282E-03 Markov E=    -403.0417502     t=   465422.5
Qu     115584 E=     -384.1272156344 steps=  955 RMS= 0.96658E-03 Markov E=    -403.0417568     t=   465426.8
Qu     115585 E=     -382.6468545236 steps=  770 RMS= 0.98722E-03 Markov E=    -403.0417568     t=   465430.0
Qu     115586 E=     -403.0417592993 steps=  483 RMS= 0.88407E-03 Markov E=    -403.0417568     t=   465431.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115587  did not converge
Qu     115587 E=   552324.3961469049 steps= 7365 RMS= 0.21287E-02 Markov E=    -403.0417593     t=   465471.4
Qu     115588 E=     -372.7817276290 steps= 1070 RMS= 0.86657E-03 Markov E=    -403.0417593     t=   465476.1
Qu     115589 E=     -403.0417516922 steps=  424 RMS= 0.93803E-03 Markov E=    -403.0417593     t=   465477.4
Qu     115590 E=     -391.2951311198 steps=  626 RMS= 0.95614E-03 Markov E=    -403.0417517     t=   465479.8
Qu     115591 E=     -403.0417439079 steps=  357 RMS= 0.95542E-03 Markov E=    -403.0417517     t=   465480.8
Qu     115592 E=     2110.0398309955 steps=  718 RMS= 0.58743E-03 Markov E=    -403.0417439     t=   465483.7
Qu     115593 E=     -394.5977830380 steps=  659 RMS= 0.79575E-03 Markov E=    -403.0417439     t=   465486.3
Qu     115594 E=     -403.0417220607 steps=  382 RMS= 0.90419E-03 Markov E=    -403.0417439     t=   465487.5
Qu     115595 E=     -393.0873247536 steps=  580 RMS= 0.98122E-03 Markov E=    -403.0417221     t=   465489.6
Qu     115596 E=     -403.0417599709 steps=  518 RMS= 0.93960E-03 Markov E=    -403.0417221     t=   465491.5
Qu     115597 E=     -402.0793329214 steps=  663 RMS= 0.98429E-03 Markov E=    -403.0417600     t=   465494.2
Qu     115598 E=     -398.0066378197 steps=  390 RMS= 0.75917E-03 Markov E=    -402.0793329     t=   465495.4
Qu     115599 E=     -385.8074996735 steps=  671 RMS= 0.81543E-03 Markov E=    -402.0793329     t=   465498.0
Qu     115600 E=     -386.2505325432 steps=  680 RMS= 0.84513E-03 Markov E=    -402.0793329     t=   465500.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115601  did not converge
Qu     115601 E=  1460414.8392524740 steps= 7561 RMS= 0.12354E-01 Markov E=    -402.0793329     t=   465544.0
Qu     115602 E=     -382.7001338036 steps=  840 RMS= 0.55975E-03 Markov E=    -402.0793329     t=   465547.4
Qu     115603 E=     -398.3693417695 steps=  623 RMS= 0.91908E-03 Markov E=    -402.0793329     t=   465549.8
Qu     115604 E=     -398.3692019822 steps=  373 RMS= 0.98975E-03 Markov E=    -398.3693418     t=   465550.9
Qu     115605 E=     -398.4458348516 steps=  431 RMS= 0.94830E-03 Markov E=    -398.3692020     t=   465552.3
Qu     115606 E=     -396.9469079564 steps=  790 RMS= 0.89445E-03 Markov E=    -398.4458349     t=   465555.5
Qu     115607 E=     -398.4458073918 steps=  364 RMS= 0.83837E-03 Markov E=    -398.4458349     t=   465556.5
Qu     115608 E=     -395.4954713280 steps=  433 RMS= 0.85816E-03 Markov E=    -398.4458074     t=   465557.9
Qu     115609 E=     -387.0873438123 steps=  481 RMS= 0.87656E-03 Markov E=    -398.4458074     t=   465559.4
Qu     115610 E=     -400.2189241608 steps=  402 RMS= 0.95850E-03 Markov E=    -398.4458074     t=   465560.6
Qu     115611 E=     -400.2189398743 steps=  670 RMS= 0.82274E-03 Markov E=    -400.2189242     t=   465563.3
Qu     115612 E=     -400.2189395887 steps=  455 RMS= 0.93517E-03 Markov E=    -400.2189399     t=   465564.8
Qu     115613 E=     -400.2173911006 steps=  550 RMS= 0.96340E-03 Markov E=    -400.2189396     t=   465566.7
Qu     115614 E=     2089.6793852315 steps=  412 RMS= 0.77450E-03 Markov E=    -400.2173911     t=   465568.0
Qu     115615 E=     -387.5287838325 steps=  750 RMS= 0.77489E-03 Markov E=    -400.2173911     t=   465571.0
Qu     115616 E=     -400.2189331564 steps=  422 RMS= 0.82671E-03 Markov E=    -400.2173911     t=   465572.3
Qu     115617 E=     -400.0355960453 steps=  407 RMS= 0.96824E-03 Markov E=    -400.2189332     t=   465573.6
Qu     115618 E=     -389.5079104672 steps=  465 RMS= 0.93576E-03 Markov E=    -400.0355960     t=   465575.1
Qu     115619 E=     -400.0356005994 steps=  342 RMS= 0.85076E-03 Markov E=    -400.0355960     t=   465576.1
Qu     115620 E=     -386.8325010330 steps=  692 RMS= 0.80223E-03 Markov E=    -400.0356006     t=   465578.9
Qu     115621 E=     -396.7858585705 steps=  418 RMS= 0.97697E-03 Markov E=    -400.0356006     t=   465580.2
Qu     115622 E=     -399.3098488240 steps=  498 RMS= 0.93384E-03 Markov E=    -400.0356006     t=   465581.9
Qu     115623 E=     -381.0625114962 steps=  678 RMS= 0.98179E-03 Markov E=    -399.3098488     t=   465584.5
Qu     115624 E=     -393.6438687756 steps=  655 RMS= 0.98981E-03 Markov E=    -399.3098488     t=   465587.1
WARNING - Quench  115625  did not converge
Qu     115625 E=  1661043.9083048310 steps=10000 RMS=  1.3865     Markov E=    -399.3098488     t=   465642.1
Qu     115626 E=     -399.3092158593 steps=  372 RMS= 0.67686E-03 Markov E=    -399.3098488     t=   465643.2
Qu     115627 E=     -398.3291462134 steps=  434 RMS= 0.65130E-03 Markov E=    -399.3092159     t=   465644.6
Qu     115628 E=     -388.8130468655 steps=  463 RMS= 0.88447E-03 Markov E=    -399.3092159     t=   465646.1
Qu     115629 E=     -399.3092130423 steps=  499 RMS= 0.92712E-03 Markov E=    -399.3092159     t=   465647.8
Qu     115630 E=     -381.1574056958 steps=  890 RMS= 0.99660E-03 Markov E=    -399.3092130     t=   465651.5
Qu     115631 E=     -397.7612640168 steps=  737 RMS= 0.99464E-03 Markov E=    -399.3092130     t=   465654.3
Qu     115632 E=     -395.6496634732 steps=  496 RMS= 0.85577E-03 Markov E=    -399.3092130     t=   465656.0
Qu     115633 E=     -399.3092247634 steps=  591 RMS= 0.97912E-03 Markov E=    -399.3092130     t=   465658.3
Qu     115634 E=     -394.6756202468 steps=  506 RMS= 0.84966E-03 Markov E=    -399.3092248     t=   465660.0
Qu     115635 E=     -397.6985010418 steps=  449 RMS= 0.99308E-03 Markov E=    -399.3092248     t=   465661.5
Qu     115636 E=     -378.2942934588 steps=  464 RMS= 0.64783E-03 Markov E=    -397.6985010     t=   465662.9
Qu     115637 E=     -401.4143803672 steps=  548 RMS= 0.98600E-03 Markov E=    -397.6985010     t=   465664.8
Qu     115638 E=     -388.2903156381 steps=  526 RMS= 0.85211E-03 Markov E=    -401.4143804     t=   465666.7
Qu     115639 E=     -389.1378243291 steps=  673 RMS= 0.69737E-03 Markov E=    -401.4143804     t=   465669.2
Qu     115640 E=     -392.0436273557 steps=  469 RMS= 0.81100E-03 Markov E=    -401.4143804     t=   465670.7
Qu     115641 E=     -395.3128562297 steps=  628 RMS= 0.89817E-03 Markov E=    -401.4143804     t=   465673.1
Qu     115642 E=     -396.2653358583 steps=  604 RMS= 0.91940E-03 Markov E=    -401.4143804     t=   465675.3
Qu     115643 E=     -402.2194515749 steps=  696 RMS= 0.72505E-03 Markov E=    -401.4143804     t=   465678.1
Qu     115644 E=     -402.2194599249 steps=  414 RMS= 0.93063E-03 Markov E=    -402.2194516     t=   465679.4
Qu     115645 E=     -393.9444319711 steps=  530 RMS= 0.94858E-03 Markov E=    -402.2194599     t=   465681.2
Qu     115646 E=     -394.0034734576 steps=  441 RMS= 0.95158E-03 Markov E=    -402.2194599     t=   465682.6
Qu     115647 E=     -370.2813028813 steps=  502 RMS= 0.91809E-03 Markov E=    -402.2194599     t=   465684.2
Qu     115648 E=     -402.2391026495 steps=  552 RMS= 0.92219E-03 Markov E=    -402.2194599     t=   465686.2
Qu     115649 E=     -402.2391053148 steps=  553 RMS= 0.87574E-03 Markov E=    -402.2391026     t=   465688.2
Qu     115650 E=     -399.3952909248 steps=  694 RMS= 0.82463E-03 Markov E=    -402.2391053     t=   465691.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     115651 E=     -401.4142929229 steps=  692 RMS= 0.93164E-03 Markov E=    -402.2391053     t=   465693.7
Qu     115652 E=     -402.2391033954 steps=  689 RMS= 0.88938E-03 Markov E=    -402.2391053     t=   465696.5
Qu     115653 E=     -378.9341089209 steps=  831 RMS= 0.90122E-03 Markov E=    -402.2391034     t=   465700.0
Qu     115654 E=     -402.2194565683 steps=  421 RMS= 0.86938E-03 Markov E=    -402.2391034     t=   465701.3
Qu     115655 E=     -402.2390879169 steps=  481 RMS= 0.95787E-03 Markov E=    -402.2194566     t=   465702.9
Qu     115656 E=     -378.2292147730 steps= 1049 RMS= 0.94578E-03 Markov E=    -402.2390879     t=   465707.4
Qu     115657 E=     -403.0417309487 steps=  668 RMS= 0.95675E-03 Markov E=    -402.2390879     t=   465710.1
Qu     115658 E=     -401.1534132086 steps=  649 RMS= 0.93321E-03 Markov E=    -403.0417309     t=   465712.6
Qu     115659 E=     -388.2276821754 steps=  753 RMS= 0.92074E-03 Markov E=    -403.0417309     t=   465715.6
Qu     115660 E=     -383.0697233377 steps=  756 RMS= 0.95064E-03 Markov E=    -403.0417309     t=   465718.7
Qu     115661 E=     -391.2985249329 steps=  480 RMS= 0.95950E-03 Markov E=    -403.0417309     t=   465720.3
Qu     115662 E=     -403.0417400412 steps=  395 RMS= 0.97045E-03 Markov E=    -403.0417309     t=   465721.6
Qu     115663 E=     -397.4043486151 steps=  648 RMS= 0.90208E-03 Markov E=    -403.0417400     t=   465724.1
Qu     115664 E=     -398.3406536418 steps=  508 RMS= 0.98600E-03 Markov E=    -403.0417400     t=   465725.9
Qu     115665 E=     -393.3732456892 steps=  731 RMS= 0.85459E-03 Markov E=    -403.0417400     t=   465728.9
Qu     115666 E=     -398.7430127087 steps=  719 RMS= 0.82080E-03 Markov E=    -403.0417400     t=   465731.8
Qu     115667 E=     -402.2194624880 steps=  411 RMS= 0.50304E-03 Markov E=    -403.0417400     t=   465733.1
Qu     115668 E=     -399.1634496698 steps=  504 RMS= 0.99140E-03 Markov E=    -403.0417400     t=   465734.8
Qu     115669 E=     -385.9176014888 steps=  825 RMS= 0.79121E-03 Markov E=    -403.0417400     t=   465738.2
Qu     115670 E=     -383.0010262403 steps=  664 RMS= 0.89789E-03 Markov E=    -403.0417400     t=   465740.9
Qu     115671 E=     -403.0417490222 steps=  714 RMS= 0.75797E-03 Markov E=    -403.0417400     t=   465743.8
Qu     115672 E=     -402.5054355924 steps=  597 RMS= 0.96657E-03 Markov E=    -403.0417490     t=   465746.1
Qu     115673 E=     -385.7279189005 steps=  769 RMS= 0.72705E-03 Markov E=    -402.5054356     t=   465749.0
Qu     115674 E=   426570.0444735508 steps= 9361 RMS= 0.94466E-03 Markov E=    -402.5054356     t=   465799.9
Qu     115675 E=     -375.8433610906 steps=  919 RMS= 0.99991E-03 Markov E=    -402.5054356     t=   465803.9
Qu     115676 E=     -402.5055009465 steps=  363 RMS= 0.94147E-03 Markov E=    -402.5054356     t=   465805.0
Qu     115677 E=     -402.5054185533 steps=  425 RMS= 0.71938E-03 Markov E=    -402.5055009     t=   465806.3
Qu     115678 E=     -403.0417618170 steps=  559 RMS= 0.74480E-03 Markov E=    -402.5054186     t=   465808.4
Qu     115679 E=     -395.0091793644 steps=  485 RMS= 0.97639E-03 Markov E=    -403.0417618     t=   465810.1
Qu     115680 E=     -391.8860001680 steps=  446 RMS= 0.89907E-03 Markov E=    -403.0417618     t=   465811.5
Qu     115681 E=     -402.5054559425 steps=  486 RMS= 0.85190E-03 Markov E=    -403.0417618     t=   465813.1
Qu     115682 E=     -399.0780383829 steps=  451 RMS= 0.93152E-03 Markov E=    -402.5054559     t=   465814.6
Qu     115683 E=     -403.0417469093 steps=  317 RMS= 0.90582E-03 Markov E=    -402.5054559     t=   465815.5
Qu     115684 E=     -403.0417503895 steps=  336 RMS= 0.84145E-03 Markov E=    -403.0417469     t=   465816.5
Qu     115685 E=     -384.4159796886 steps=  861 RMS= 0.97447E-03 Markov E=    -403.0417504     t=   465820.1
Qu     115686 E=     -395.9237854860 steps=  375 RMS= 0.92225E-03 Markov E=    -403.0417504     t=   465821.2
WARNING - Quench  115687  did not converge
Qu     115687 E=   971042.8845730794 steps=10000 RMS=  4.9428     Markov E=    -403.0417504     t=   465876.6
Qu     115688 E=     -402.5054347214 steps=  435 RMS= 0.78805E-03 Markov E=    -403.0417504     t=   465878.0
Qu     115689 E=     -386.9385648648 steps=  665 RMS= 0.96958E-03 Markov E=    -402.5054347     t=   465880.6
Qu     115690 E=     -396.4477238779 steps=  659 RMS= 0.87252E-03 Markov E=    -402.5054347     t=   465883.3
Qu     115691 E=     -396.4476950378 steps=  444 RMS= 0.98439E-03 Markov E=    -396.4477239     t=   465884.7
Qu     115692 E=     -394.7950408766 steps=  675 RMS= 0.93662E-03 Markov E=    -396.4476950     t=   465887.4
Qu     115693 E=     -398.1700436120 steps=  482 RMS= 0.96126E-03 Markov E=    -394.7950409     t=   465889.0
Qu     115694 E=     -402.0801965807 steps=  617 RMS= 0.99819E-03 Markov E=    -398.1700436     t=   465891.4
Qu     115695 E=     2112.6961460533 steps=  453 RMS= 0.99956E-03 Markov E=    -402.0801966     t=   465892.9
Qu     115696 E=     -397.3154954559 steps=  780 RMS= 0.88371E-03 Markov E=    -402.0801966     t=   465896.2
Qu     115697 E=     -388.7260969844 steps=  677 RMS= 0.85084E-03 Markov E=    -402.0801966     t=   465898.9
Qu     115698 E=     -387.4531365014 steps=  622 RMS= 0.80730E-03 Markov E=    -402.0801966     t=   465901.3
Qu     115699 E=     -402.0793258044 steps=  442 RMS= 0.94797E-03 Markov E=    -402.0801966     t=   465902.7
Qu     115700 E=     -401.5402076893 steps=  644 RMS= 0.94968E-03 Markov E=    -402.0793258     t=   465905.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115701  did not converge
Qu     115701 E=   560812.1378616762 steps= 6147 RMS= 0.13405E-01 Markov E=    -402.0793258     t=   465938.8
Qu     115702 E=     -386.9873210677 steps=  602 RMS= 0.88258E-03 Markov E=    -402.0793258     t=   465941.1
Qu     115703 E=     -402.1842888173 steps=  607 RMS= 0.80153E-03 Markov E=    -402.0793258     t=   465943.4
Qu     115704 E=     -402.1842905576 steps=  444 RMS= 0.76065E-03 Markov E=    -402.1842888     t=   465944.8
Qu     115705 E=     -379.5922392127 steps=  916 RMS= 0.74781E-03 Markov E=    -402.1842906     t=   465948.8
Qu     115706 E=     -397.1181760053 steps=  622 RMS= 0.97975E-03 Markov E=    -402.1842906     t=   465951.1
Qu     115707 E=     -396.8281650473 steps=  484 RMS= 0.96448E-03 Markov E=    -402.1842906     t=   465952.7
Qu     115708 E=     -385.3351461455 steps=  956 RMS= 0.79934E-03 Markov E=    -402.1842906     t=   465956.7
Qu     115709 E=     -394.2922541585 steps=  470 RMS= 0.89237E-03 Markov E=    -402.1842906     t=   465958.2
Qu     115710 E=     -395.9768971254 steps=  458 RMS= 0.99161E-03 Markov E=    -402.1842906     t=   465959.7
Qu     115711 E=     -402.1842988094 steps=  418 RMS= 0.99859E-03 Markov E=    -402.1842906     t=   465961.0
Qu     115712 E=     -401.5401943292 steps=  513 RMS= 0.83350E-03 Markov E=    -402.1842988     t=   465962.8
Qu     115713 E=     -395.1335981716 steps=  511 RMS= 0.93896E-03 Markov E=    -401.5401943     t=   465964.5
WARNING - Quench  115714  did not converge
Qu     115714 E=  1548568.5681993330 steps=10000 RMS=  6.5993     Markov E=    -401.5401943     t=   466019.8
Qu     115715 E=     -388.8254008580 steps=  596 RMS= 0.86964E-03 Markov E=    -401.5401943     t=   466022.0
Qu     115716 E=     -375.8010337076 steps=  749 RMS= 0.94648E-03 Markov E=    -401.5401943     t=   466025.2
Qu     115717 E=     -387.9569783456 steps=  452 RMS= 0.90335E-03 Markov E=    -401.5401943     t=   466026.6
Qu     115718 E=     -392.7823767169 steps=  564 RMS= 0.76895E-03 Markov E=    -401.5401943     t=   466028.7
Qu     115719 E=     -384.6683455178 steps=  772 RMS= 0.99628E-03 Markov E=    -401.5401943     t=   466031.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115720  did not converge
Qu     115720 E=   417948.5603922053 steps= 4817 RMS= 0.88919E-02 Markov E=    -401.5401943     t=   466058.4
Qu     115721 E=     -375.2500210313 steps=  810 RMS= 0.86634E-03 Markov E=    -401.5401943     t=   466061.6
Qu     115722 E=     -401.5401501063 steps=  378 RMS= 0.96982E-03 Markov E=    -401.5401943     t=   466062.7
Qu     115723 E=     -382.4178454674 steps=  607 RMS= 0.95085E-03 Markov E=    -401.5401501     t=   466064.9
Qu     115724 E=     -403.3408253224 steps=  536 RMS= 0.96528E-03 Markov E=    -401.5401501     t=   466066.8
Qu     115725 E=     -398.3895123669 steps=  472 RMS= 0.74581E-03 Markov E=    -403.3408253     t=   466068.4
Qu     115726 E=     -400.6905629003 steps=  345 RMS= 0.93792E-03 Markov E=    -403.3408253     t=   466069.4
Qu     115727 E=     -379.5362317067 steps=  627 RMS= 0.79717E-03 Markov E=    -403.3408253     t=   466071.7
Qu     115728 E=     -385.8937944285 steps=  760 RMS= 0.93648E-03 Markov E=    -403.3408253     t=   466074.8
Qu     115729 E=     -369.2096273793 steps= 1374 RMS= 0.95882E-03 Markov E=    -403.3408253     t=   466081.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115730  did not converge
Qu     115730 E=   552317.5146593776 steps= 9454 RMS= 0.47139E-02 Markov E=    -403.3408253     t=   466133.0
Qu     115731 E=     -389.5964730357 steps=  543 RMS= 0.99156E-03 Markov E=    -403.3408253     t=   466135.0
Qu     115732 E=     -390.8304707809 steps=  620 RMS= 0.93552E-03 Markov E=    -403.3408253     t=   466137.3
Qu     115733 E=     -403.3408155311 steps=  253 RMS= 0.99795E-03 Markov E=    -403.3408253     t=   466137.9
Qu     115734 E=     -403.4139091256 steps=  702 RMS= 0.68944E-03 Markov E=    -403.3408155     t=   466140.7
Qu     115735 E=     -403.3408382302 steps=  627 RMS= 0.83727E-03 Markov E=    -403.4139091     t=   466143.1
Qu     115736 E=     -394.6486558404 steps=  589 RMS= 0.95518E-03 Markov E=    -403.3408382     t=   466145.3
Qu     115737 E=     -393.9185411293 steps= 1097 RMS= 0.96034E-03 Markov E=    -403.3408382     t=   466150.3
Qu     115738 E=     -391.2792925010 steps=  778 RMS= 0.95516E-03 Markov E=    -403.3408382     t=   466153.5
Qu     115739 E=     -394.9185539449 steps=  412 RMS= 0.88408E-03 Markov E=    -403.3408382     t=   466154.7
Qu     115740 E=     -403.3408312023 steps=  368 RMS= 0.94886E-03 Markov E=    -403.3408382     t=   466155.8
Qu     115741 E=     -402.6038375206 steps=  327 RMS= 0.87414E-03 Markov E=    -403.3408312     t=   466156.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115742  did not converge
Qu     115742 E=  1063055.7353025770 steps= 6141 RMS= 0.73631E-02 Markov E=    -402.6038375     t=   466191.4
Qu     115743 E=     -387.0458853416 steps=  803 RMS= 0.92395E-03 Markov E=    -402.6038375     t=   466194.6
Qu     115744 E=     -390.1507225803 steps=  536 RMS= 0.97389E-03 Markov E=    -402.6038375     t=   466196.5
Qu     115745 E=     -402.6038485357 steps=  365 RMS= 0.89069E-03 Markov E=    -402.6038375     t=   466197.6
Qu     115746 E=     -402.6038328105 steps=  278 RMS= 0.94859E-03 Markov E=    -402.6038485     t=   466198.3
Qu     115747 E=     -402.7078449832 steps=  434 RMS= 0.76287E-03 Markov E=    -402.6038328     t=   466199.7
Qu     115748 E=     -393.4793799737 steps=  821 RMS= 0.72578E-03 Markov E=    -402.7078450     t=   466203.1
Qu     115749 E=     -396.0161824519 steps=  621 RMS= 0.82084E-03 Markov E=    -402.7078450     t=   466205.6
Qu     115750 E=     -402.7078318789 steps=  600 RMS= 0.95129E-03 Markov E=    -402.7078450     t=   466207.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     115751 E=     -402.7077508970 steps=  650 RMS= 0.98107E-03 Markov E=    -402.7078319     t=   466210.4
Qu     115752 E=     -374.6912342658 steps=  758 RMS= 0.96326E-03 Markov E=    -402.7077509     t=   466213.3
Qu     115753 E=     -385.6706701993 steps=  723 RMS= 0.91837E-03 Markov E=    -402.7077509     t=   466216.2
Qu     115754 E=     -385.9254773478 steps=  828 RMS= 0.77084E-03 Markov E=    -402.7077509     t=   466219.6
Qu     115755 E=     -402.7078207059 steps=  450 RMS= 0.79980E-03 Markov E=    -402.7077509     t=   466221.0
Qu     115756 E=     -395.1755023253 steps=  673 RMS= 0.97279E-03 Markov E=    -402.7078207     t=   466223.7
Qu     115757 E=     -391.8428196268 steps=  508 RMS= 0.89283E-03 Markov E=    -402.7078207     t=   466225.4
Qu     115758 E=     -402.7226391638 steps=  472 RMS= 0.99854E-03 Markov E=    -402.7078207     t=   466226.9
Qu     115759 E=     -402.7081877206 steps=  367 RMS= 0.80236E-03 Markov E=    -402.7226392     t=   466228.0
Qu     115760 E=     -402.7078563586 steps=  536 RMS= 0.55137E-03 Markov E=    -402.7081877     t=   466229.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115761  did not converge
Qu     115761 E=     -389.0398881735 steps=  990 RMS= 0.14857E-01 Markov E=    -402.7078564     t=   466234.2
Qu     115762 E=     -402.7078523616 steps=  593 RMS= 0.87382E-03 Markov E=    -402.7078564     t=   466236.5
Qu     115763 E=     -378.3845950730 steps=  786 RMS= 0.79772E-03 Markov E=    -402.7078524     t=   466239.6
Qu     115764 E=     -402.7774600199 steps=  755 RMS= 0.86920E-03 Markov E=    -402.7078524     t=   466242.7
Qu     115765 E=     -389.1589483288 steps=  613 RMS= 0.98078E-03 Markov E=    -402.7774600     t=   466245.0
Qu     115766 E=     -398.0072152744 steps=  468 RMS= 0.88921E-03 Markov E=    -402.7774600     t=   466246.5
Qu     115767 E=     -402.7078522870 steps=  508 RMS= 0.92160E-03 Markov E=    -402.7774600     t=   466248.3
Qu     115768 E=     -386.3131450023 steps=  749 RMS= 0.68572E-03 Markov E=    -402.7078523     t=   466251.3
WARNING - Quench  115769  did not converge
Qu     115769 E=  1032301.8114845610 steps=10000 RMS=  20.878     Markov E=    -402.7078523     t=   466306.1
Qu     115770 E=     -398.2888580735 steps=  521 RMS= 0.95477E-03 Markov E=    -402.7078523     t=   466308.0
Qu     115771 E=     -399.5165035071 steps=  445 RMS= 0.97566E-03 Markov E=    -402.7078523     t=   466309.4
Qu     115772 E=     -389.0264673104 steps=  665 RMS= 0.95605E-03 Markov E=    -402.7078523     t=   466312.0
Qu     115773 E=     -399.5161568495 steps=  417 RMS= 0.84599E-03 Markov E=    -402.7078523     t=   466313.3
Qu     115774 E=     -401.7689194125 steps=  415 RMS= 0.99759E-03 Markov E=    -399.5161568     t=   466314.6
Qu     115775 E=     -385.0310572284 steps=  614 RMS= 0.98030E-03 Markov E=    -401.7689194     t=   466316.9
Qu     115776 E=     -380.8380840713 steps=  596 RMS= 0.99589E-03 Markov E=    -401.7689194     t=   466319.1
Qu     115777 E=     -394.1318062114 steps=  483 RMS= 0.89008E-03 Markov E=    -401.7689194     t=   466320.7
Qu     115778 E=     -401.1610791871 steps=  602 RMS= 0.91299E-03 Markov E=    -401.7689194     t=   466323.0
Qu     115779 E=     -397.2938213074 steps=  769 RMS= 0.68333E-03 Markov E=    -401.7689194     t=   466326.3
WARNING - Quench  115780  did not converge
Qu     115780 E=   403083.8517395832 steps=10000 RMS=  1.0051     Markov E=    -401.7689194     t=   466380.6
Qu     115781 E=     -374.0080904202 steps=  819 RMS= 0.80389E-03 Markov E=    -401.7689194     t=   466384.1
Qu     115782 E=     -399.5161650202 steps=  530 RMS= 0.77242E-03 Markov E=    -401.7689194     t=   466386.0
Qu     115783 E=     -397.9814893296 steps=  573 RMS= 0.97850E-03 Markov E=    -401.7689194     t=   466388.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115784  did not converge
Qu     115784 E=     -380.8623742700 steps=  995 RMS= 0.20341E-02 Markov E=    -401.7689194     t=   466392.5
Qu     115785 E=     -392.6928499891 steps=  580 RMS= 0.70330E-03 Markov E=    -401.7689194     t=   466394.6
Qu     115786 E=     3294.3602661734 steps=  559 RMS= 0.93471E-03 Markov E=    -401.7689194     t=   466396.6
Qu     115787 E=     -391.8426181048 steps=  582 RMS= 0.86080E-03 Markov E=    -401.7689194     t=   466398.8
Qu     115788 E=     -379.3420757340 steps=  540 RMS= 0.93851E-03 Markov E=    -401.7689194     t=   466400.7
Qu     115789 E=     -395.6505170922 steps=  595 RMS= 0.98660E-03 Markov E=    -401.7689194     t=   466403.0
Qu     115790 E=     -402.7078606909 steps=  617 RMS= 0.75960E-03 Markov E=    -401.7689194     t=   466405.4
Qu     115791 E=     -403.3408412121 steps=  481 RMS= 0.91319E-03 Markov E=    -402.7078607     t=   466407.0
Qu     115792 E=     -395.4471126629 steps=  697 RMS= 0.97648E-03 Markov E=    -403.3408412     t=   466409.7
Qu     115793 E=     -396.0377171109 steps=  553 RMS= 0.99709E-03 Markov E=    -403.3408412     t=   466411.7
Qu     115794 E=     -392.0460729792 steps=  826 RMS= 0.80138E-03 Markov E=    -403.3408412     t=   466415.2
Qu     115795 E=     -403.3408367043 steps=  525 RMS= 0.97109E-03 Markov E=    -403.3408412     t=   466417.0
Qu     115796 E=     -400.6905898812 steps=  535 RMS= 0.98656E-03 Markov E=    -403.3408367     t=   466419.0
Qu     115797 E=     -403.3408344940 steps=  345 RMS= 0.98716E-03 Markov E=    -403.3408367     t=   466420.0
Qu     115798 E=     -395.7484650901 steps=  926 RMS= 0.75468E-03 Markov E=    -403.3408345     t=   466424.1
Qu     115799 E=     -403.3408604932 steps=  664 RMS= 0.79918E-03 Markov E=    -403.3408345     t=   466426.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115800  did not converge
Qu     115800 E=   431830.7635922584 steps= 7392 RMS= 0.51686E-02 Markov E=    -403.3408605     t=   466468.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     115801 E=     -397.5413278403 steps=  843 RMS= 0.81320E-03 Markov E=    -403.3408605     t=   466471.9
WARNING - Quench  115802  did not converge
Qu     115802 E=   554950.9684882233 steps=10000 RMS= 0.51538E-01 Markov E=    -403.3408605     t=   466527.6
Qu     115803 E=     -386.7053138654 steps=  779 RMS= 0.90656E-03 Markov E=    -403.3408605     t=   466530.8
Qu     115804 E=     -400.8925852158 steps=  521 RMS= 0.86715E-03 Markov E=    -403.3408605     t=   466532.6
Qu     115805 E=     -400.4635293693 steps=  434 RMS= 0.93940E-03 Markov E=    -403.3408605     t=   466534.0
Qu     115806 E=     -400.8911800867 steps=  432 RMS= 0.91275E-03 Markov E=    -403.3408605     t=   466535.3
WARNING - Quench  115807  did not converge
Qu     115807 E=  1752570.5219788180 steps=10000 RMS=  2.4012     Markov E=    -403.3408605     t=   466591.2
Qu     115808 E=     -385.3916216024 steps=  628 RMS= 0.89063E-03 Markov E=    -403.3408605     t=   466593.6
Qu     115809 E=     -403.3408242096 steps=  426 RMS= 0.82878E-03 Markov E=    -403.3408605     t=   466594.9
Qu     115810 E=     -390.8889803716 steps=  626 RMS= 0.93332E-03 Markov E=    -403.3408242     t=   466597.2
Qu     115811 E=     -402.6038509143 steps=  292 RMS= 0.93509E-03 Markov E=    -403.3408242     t=   466598.0
Qu     115812 E=     -386.4037364708 steps=  507 RMS= 0.49251E-03 Markov E=    -403.3408242     t=   466599.6
Qu     115813 E=     -384.7505138614 steps=  868 RMS= 0.88434E-03 Markov E=    -403.3408242     t=   466603.3
Qu     115814 E=     -394.0761388834 steps=  672 RMS= 0.99521E-03 Markov E=    -403.3408242     t=   466605.9
Qu     115815 E=     -397.5612364041 steps=  659 RMS= 0.76092E-03 Markov E=    -403.3408242     t=   466608.5
Qu     115816 E=     -386.7871903361 steps=  743 RMS= 0.58719E-03 Markov E=    -403.3408242     t=   466611.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115817  did not converge
Qu     115817 E=   401511.0254406724 steps= 7835 RMS= 0.94985E-02 Markov E=    -403.3408242     t=   466654.8
Qu     115818 E=     -402.6038551422 steps=  330 RMS= 0.70891E-03 Markov E=    -403.3408242     t=   466655.7
Qu     115819 E=     -395.8472454730 steps=  896 RMS= 0.90431E-03 Markov E=    -403.3408242     t=   466659.6
Qu     115820 E=     -392.4409818656 steps=  587 RMS= 0.90069E-03 Markov E=    -403.3408242     t=   466661.9
Qu     115821 E=     -368.1613105340 steps= 1003 RMS= 0.99352E-03 Markov E=    -403.3408242     t=   466666.3
Qu     115822 E=     -401.2769786231 steps=  361 RMS= 0.99981E-03 Markov E=    -403.3408242     t=   466667.3
Qu     115823 E=     -401.2769880250 steps=  509 RMS= 0.95088E-03 Markov E=    -401.2769786     t=   466669.1
Qu     115824 E=     -397.7383764872 steps=  507 RMS= 0.82733E-03 Markov E=    -401.2769880     t=   466670.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115825  did not converge
Qu     115825 E=     1297.8319260419 steps=  121 RMS=  16835.     Markov E=    -401.2769880     t=   466671.9
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle60.930 IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     115826 E=     -400.1096642054 steps=  389 RMS= 0.89733E-03 Markov E=    -401.2769880     t=   466673.1
Qu     115827 E=     -392.7970624978 steps=  742 RMS= 0.94752E-03 Markov E=    -400.1096642     t=   466676.1
Qu     115828 E=     -393.4641888669 steps=  744 RMS= 0.83269E-03 Markov E=    -400.1096642     t=   466679.1
Qu     115829 E=     -397.7020715014 steps=  555 RMS= 0.93406E-03 Markov E=    -400.1096642     t=   466681.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115830  did not converge
Qu     115830 E=   970947.8115790144 steps= 9167 RMS= 0.12006E-01 Markov E=    -400.1096642     t=   466732.5
Qu     115831 E=     -397.7383723718 steps=  554 RMS= 0.92857E-03 Markov E=    -400.1096642     t=   466734.6
Qu     115832 E=     -395.6841557855 steps=  621 RMS= 0.99789E-03 Markov E=    -400.1096642     t=   466737.0
Qu     115833 E=     -397.2159246212 steps=  435 RMS= 0.83643E-03 Markov E=    -400.1096642     t=   466738.4
Qu     115834 E=     -397.7022055924 steps=  647 RMS= 0.91685E-03 Markov E=    -400.1096642     t=   466740.9
Qu     115835 E=     -382.9766252663 steps=  410 RMS= 0.88982E-03 Markov E=    -400.1096642     t=   466742.1
Qu     115836 E=     -400.1096815593 steps=  469 RMS= 0.95554E-03 Markov E=    -400.1096642     t=   466743.7
Qu     115837 E=     -401.0614966157 steps=  538 RMS= 0.98915E-03 Markov E=    -400.1096816     t=   466745.7
Qu     115838 E=     -393.0726892820 steps=  455 RMS= 0.96624E-03 Markov E=    -401.0614966     t=   466747.2
Qu     115839 E=     -398.1243158874 steps=  539 RMS= 0.88308E-03 Markov E=    -401.0614966     t=   466749.1
Qu     115840 E=     -394.5686064894 steps=  462 RMS= 0.94844E-03 Markov E=    -401.0614966     t=   466750.6
Qu     115841 E=     -390.4815366095 steps=  563 RMS= 0.73778E-03 Markov E=    -401.0614966     t=   466752.7
Qu     115842 E=     -373.4181119564 steps=  729 RMS= 0.98354E-03 Markov E=    -401.0614966     t=   466755.7
Qu     115843 E=     -401.0614714728 steps=  355 RMS= 0.78155E-03 Markov E=    -401.0614966     t=   466756.7
Qu     115844 E=     -395.6841653869 steps=  523 RMS= 0.85670E-03 Markov E=    -401.0614715     t=   466758.6
Qu     115845 E=     -402.2789578425 steps=  327 RMS= 0.95408E-03 Markov E=    -401.0614715     t=   466759.5
Qu     115846 E=     -401.0614883591 steps=  482 RMS= 0.99215E-03 Markov E=    -402.2789578     t=   466761.1
Qu     115847 E=     -401.0614839920 steps=  375 RMS= 0.89683E-03 Markov E=    -401.0614884     t=   466762.3
Qu     115848 E=     -402.2789555157 steps=  600 RMS= 0.91531E-03 Markov E=    -401.0614840     t=   466764.6
Qu     115849 E=     -402.2789771645 steps=  560 RMS= 0.94758E-03 Markov E=    -402.2789555     t=   466766.6
Qu     115850 E=     -388.8428091935 steps=  530 RMS= 0.94812E-03 Markov E=    -402.2789772     t=   466768.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     115851 E=     -388.9812701416 steps=  516 RMS= 0.82827E-03 Markov E=    -402.2789772     t=   466770.3
Qu     115852 E=     -401.2769952626 steps=  346 RMS= 0.78073E-03 Markov E=    -402.2789772     t=   466771.3
Qu     115853 E=     -400.1442825645 steps=  405 RMS= 0.83280E-03 Markov E=    -402.2789772     t=   466772.5
Qu     115854 E=     -389.2619534799 steps=  966 RMS= 0.79940E-03 Markov E=    -400.1442826     t=   466776.9
Qu     115855 E=     -388.8085897303 steps=  657 RMS= 0.95296E-03 Markov E=    -400.1442826     t=   466779.3
Qu     115856 E=     -397.7387625617 steps=  550 RMS= 0.72575E-03 Markov E=    -400.1442826     t=   466781.4
Qu     115857 E=     -397.7383648080 steps=  410 RMS= 0.85702E-03 Markov E=    -400.1442826     t=   466782.6
Qu     115858 E=     -398.1243340260 steps=  553 RMS= 0.97042E-03 Markov E=    -400.1442826     t=   466784.7
Qu     115859 E=     -401.5053141281 steps=  681 RMS= 0.96313E-03 Markov E=    -400.1442826     t=   466787.4
Qu     115860 E=     -395.3319132724 steps=  531 RMS= 0.94131E-03 Markov E=    -401.5053141     t=   466789.3
Qu     115861 E=     -401.5053088563 steps=  482 RMS= 0.90123E-03 Markov E=    -401.5053141     t=   466790.9
Qu     115862 E=     -401.5053131748 steps=  509 RMS= 0.78874E-03 Markov E=    -401.5053089     t=   466792.7
Qu     115863 E=     -401.5053105848 steps=  363 RMS= 0.86481E-03 Markov E=    -401.5053132     t=   466793.8
Qu     115864 E=     -400.9099555651 steps=  351 RMS= 0.93062E-03 Markov E=    -401.5053106     t=   466794.8
Qu     115865 E=     -401.5053186703 steps=  439 RMS= 0.76099E-03 Markov E=    -401.5053106     t=   466796.1
Qu     115866 E=     -395.3073915550 steps=  590 RMS= 0.90922E-03 Markov E=    -401.5053187     t=   466798.3
Qu     115867 E=     -400.9099052338 steps=  360 RMS= 0.96100E-03 Markov E=    -401.5053187     t=   466799.4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115868  did not converge
Qu     115868 E=  1802888.4608625300 steps= 4387 RMS= 0.22409E-01 Markov E=    -401.5053187     t=   466823.6
Qu     115869 E=     -388.7657756587 steps=  654 RMS= 0.84106E-03 Markov E=    -401.5053187     t=   466826.2
Qu     115870 E=     -401.5053056252 steps=  601 RMS= 0.79219E-03 Markov E=    -401.5053187     t=   466828.5
Qu     115871 E=   147208.6966646957 steps= 4378 RMS= 0.87303E-03 Markov E=    -401.5053056     t=   466851.7
Qu     115872 E=     -401.5053002630 steps=  390 RMS= 0.99526E-03 Markov E=    -401.5053056     t=   466852.8
Qu     115873 E=     -383.9177818781 steps= 1220 RMS= 0.95117E-03 Markov E=    -401.5053003     t=   466858.5
Qu     115874 E=     -401.5053158885 steps=  524 RMS= 0.95495E-03 Markov E=    -401.5053003     t=   466860.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115875  did not converge
Qu     115875 E=  1019028.0615494070 steps= 6595 RMS= 0.64779E-02 Markov E=    -401.5053159     t=   466896.9
Qu     115876 E=     -381.6564978684 steps=  933 RMS= 0.99007E-03 Markov E=    -401.5053159     t=   466900.9
Qu     115877 E=     -400.3613256704 steps=  419 RMS= 0.97712E-03 Markov E=    -401.5053159     t=   466902.1
Qu     115878 E=     -401.5053202976 steps=  606 RMS= 0.78292E-03 Markov E=    -401.5053159     t=   466904.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115879  did not converge
Qu     115879 E=   560460.0117065931 steps= 4838 RMS= 0.23206E-02 Markov E=    -401.5053203     t=   466931.4
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     115880 E=     -400.3613424632 steps=  634 RMS= 0.78467E-03 Markov E=    -401.5053203     t=   466933.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115881  did not converge
Qu     115881 E=     -385.1316650218 steps=  818 RMS= 0.19318E-02 Markov E=    -401.5053203     t=   466937.7
Qu     115882 E=     -361.3004172312 steps=  853 RMS= 0.98069E-03 Markov E=    -401.5053203     t=   466941.3
Qu     115883 E=     -390.6480638333 steps=  687 RMS= 0.97816E-03 Markov E=    -401.5053203     t=   466944.0
Qu     115884 E=     -401.5053153613 steps=  402 RMS= 0.70051E-03 Markov E=    -401.5053203     t=   466945.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115885  did not converge
Qu     115885 E=  1015564.3542305310 steps= 7848 RMS= 0.40469E-01 Markov E=    -401.5053154     t=   466989.4
Qu     115886 E=     -388.0335660547 steps=  423 RMS= 0.72899E-03 Markov E=    -401.5053154     t=   466990.7
Qu     115887 E=     -402.2789720479 steps=  378 RMS= 0.85401E-03 Markov E=    -401.5053154     t=   466991.9
WARNING - Quench  115888  did not converge
Qu     115888 E=  1014863.9262114200 steps=10000 RMS= 0.11709     Markov E=    -402.2789720     t=   467047.7
Qu     115889 E=     -375.6776316017 steps=  532 RMS= 0.96074E-03 Markov E=    -402.2789720     t=   467049.6
Qu     115890 E=     -395.3490600889 steps=  449 RMS= 0.88027E-03 Markov E=    -402.2789720     t=   467051.0
Qu     115891 E=     -401.2769962393 steps=  510 RMS= 0.99710E-03 Markov E=    -402.2789720     t=   467052.8
Qu     115892 E=     -394.6188954795 steps=  431 RMS= 0.83501E-03 Markov E=    -401.2769962     t=   467054.2
Qu     115893 E=     -401.2770011191 steps=  452 RMS= 0.96868E-03 Markov E=    -401.2769962     t=   467055.6
Qu     115894 E=     -401.2769838593 steps=  328 RMS= 0.97247E-03 Markov E=    -401.2770011     t=   467056.5
Qu     115895 E=     -398.4071207438 steps=  447 RMS= 0.88913E-03 Markov E=    -401.2769839     t=   467058.0
Qu     115896 E=     -401.2769776103 steps=  293 RMS= 0.97874E-03 Markov E=    -401.2769839     t=   467058.8
Qu     115897 E=     -400.1096653278 steps=  372 RMS= 0.96363E-03 Markov E=    -401.2769776     t=   467059.9
Qu     115898 E=     -401.2769966146 steps=  504 RMS= 0.87278E-03 Markov E=    -401.2769776     t=   467061.6
Qu     115899 E=     -398.6938779571 steps=  396 RMS= 0.86882E-03 Markov E=    -401.2769966     t=   467062.8
Qu     115900 E=     -401.2769759226 steps=  445 RMS= 0.76746E-03 Markov E=    -401.2769966     t=   467064.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     115901 E=     -400.1096832554 steps=  398 RMS= 0.71050E-03 Markov E=    -401.2769759     t=   467065.5
Qu     115902 E=     -401.9913624200 steps=  831 RMS= 0.85621E-03 Markov E=    -401.2769759     t=   467069.1
Qu     115903 E=     -394.4260248919 steps=  505 RMS= 0.77685E-03 Markov E=    -401.9913624     t=   467070.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115904  did not converge
Qu     115904 E=   417948.5678561719 steps= 8045 RMS= 0.19236E-02 Markov E=    -401.9913624     t=   467115.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115905  did not converge
Qu     115905 E=     -398.1555534824 steps=  992 RMS= 0.24412E-01 Markov E=    -401.9913624     t=   467119.6
Qu     115906 E=     -387.3475725697 steps=  798 RMS= 0.58406E-03 Markov E=    -401.9913624     t=   467122.8
Qu     115907 E=     -402.2789737835 steps=  491 RMS= 0.98467E-03 Markov E=    -401.9913624     t=   467124.5
Qu     115908 E=     -402.2789290536 steps=  330 RMS= 0.92939E-03 Markov E=    -402.2789738     t=   467125.4
Qu     115909 E=     -401.7689275872 steps=  582 RMS= 0.88201E-03 Markov E=    -402.2789291     t=   467127.6
Qu     115910 E=     -401.0614959022 steps=  660 RMS= 0.94770E-03 Markov E=    -402.2789291     t=   467130.2
Qu     115911 E=     -402.2790020890 steps=  673 RMS= 0.73004E-03 Markov E=    -402.2789291     t=   467132.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115912  did not converge
Qu     115912 E=  1162022.7657459110 steps= 9859 RMS= 0.92863E-02 Markov E=    -402.2790021     t=   467188.3
Qu     115913 E=     -402.2789512478 steps=  369 RMS= 0.98859E-03 Markov E=    -402.2790021     t=   467189.4
Qu     115914 E=     -388.4487318362 steps=  492 RMS= 0.73661E-03 Markov E=    -402.2789512     t=   467191.0
Qu     115915 E=     -392.1597291129 steps=  655 RMS= 0.88240E-03 Markov E=    -402.2789512     t=   467193.5
Qu     115916 E=     -402.2789757579 steps=  382 RMS= 0.94764E-03 Markov E=    -402.2789512     t=   467194.7
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115917  did not converge
Qu     115917 E=  1068805.4619915400 steps= 9027 RMS= 0.65209E-02 Markov E=    -402.2789758     t=   467245.4
WARNING - Quench  115918  did not converge
Qu     115918 E=   602277.2026572111 steps=10000 RMS= 0.20429     Markov E=    -402.2789758     t=   467301.1
Qu     115919 E=     -384.6066594345 steps=  595 RMS= 0.98924E-03 Markov E=    -402.2789758     t=   467303.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115920  did not converge
Qu     115920 E=  1802889.5431979790 steps= 6924 RMS= 0.33724E-01 Markov E=    -402.2789758     t=   467342.5
Qu     115921 E=     -389.7979526962 steps=  646 RMS= 0.89735E-03 Markov E=    -402.2789758     t=   467345.0
Qu     115922 E=     -384.4825420278 steps=  728 RMS= 0.98109E-03 Markov E=    -402.2789758     t=   467348.0
Qu     115923 E=     -389.9836076085 steps=  571 RMS= 0.95034E-03 Markov E=    -402.2789758     t=   467350.2
Qu     115924 E=     -388.4748782027 steps=  530 RMS= 0.89960E-03 Markov E=    -402.2789758     t=   467352.1
Qu     115925 E=     -396.5748973733 steps=  391 RMS= 0.87760E-03 Markov E=    -402.2789758     t=   467353.3
Qu     115926 E=     -402.2789753854 steps=  379 RMS= 0.84219E-03 Markov E=    -402.2789758     t=   467354.4
Qu     115927 E=     -402.3029377640 steps=  707 RMS= 0.50792E-03 Markov E=    -402.2789754     t=   467357.3
Qu     115928 E=     -390.5347519778 steps=  885 RMS= 0.96718E-03 Markov E=    -402.3029378     t=   467361.1
Qu     115929 E=     -392.8778150537 steps=  794 RMS= 0.99993E-03 Markov E=    -402.3029378     t=   467364.5
Qu     115930 E=     -376.6713153711 steps=  770 RMS= 0.91004E-03 Markov E=    -402.3029378     t=   467367.7
Qu     115931 E=     -396.9149224867 steps=  574 RMS= 0.94672E-03 Markov E=    -402.3029378     t=   467369.9
Qu     115932 E=     -381.7221898008 steps=  759 RMS= 0.94315E-03 Markov E=    -402.3029378     t=   467372.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115933  did not converge
Qu     115933 E=  1802894.9227098790 steps= 5822 RMS= 0.14127E-01 Markov E=    -402.3029378     t=   467405.5
Qu     115934 E=     -399.5252759369 steps=  724 RMS= 0.72412E-03 Markov E=    -402.3029378     t=   467408.5
Qu     115935 E=     -401.0614999304 steps=  541 RMS= 0.96364E-03 Markov E=    -399.5252759     t=   467410.4
Qu     115936 E=     -401.0614825571 steps=  367 RMS= 0.87440E-03 Markov E=    -401.0614999     t=   467411.5
Qu     115937 E=     -393.6865710821 steps=  555 RMS= 0.94662E-03 Markov E=    -401.0614826     t=   467413.5
Qu     115938 E=     -390.2993278850 steps=  695 RMS= 0.85990E-03 Markov E=    -401.0614826     t=   467416.3
Qu     115939 E=     -398.5836201568 steps=  465 RMS= 0.88548E-03 Markov E=    -401.0614826     t=   467417.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  115940  did not converge
Qu     115940 E=   418362.9245584106 steps= 9903 RMS= 0.38819E-02 Markov E=    -401.0614826     t=   467473.8
Qu     115941 E=     -396.0386291605 steps=  538 RMS= 0.96642E-03 Markov E=    -401.0614826     t=   467475.8
Qu     115942 E=     -401.0614931995 steps=  357 RMS= 0.92774E-03 Markov E=    -401.0614826     t=   467476.8
Qu     115943 E=     -393.0183956881 steps=  807 RMS= 0.85676E-03 Markov E=    -401.0614932     t=   467480.2
Qu     115944 E=     3317.7709749905 steps=  761 RMS= 0.95349E-03 Markov E=    -401.0614932     t=   467483.4
Qu     115945 E=     -398.7204880353 steps=  427 RMS= 0.82418E-03 Markov E=    -401.0614932     t=   467484.8
Qu     115946 E=     -394.2495055241 steps=  493 RMS= 0.78956E-03 Markov E=    -401.0614932     t=   467486.4
Qu     115947 E=     -390.0097664626 steps=  463 RMS= 0.85355E-03 Markov E=    -401.0614932     t=   467487.9
Qu     115948 E=     -398.5647523356 steps=  554 RMS= 0.96065E-03 Markov E=    -401.0614932     t=   467489.9
Qu     115949 E=     -398.7205324878 steps=  515 RMS= 0.98684E-03 Markov E=    -401.0614932     t=   467491.8
Qu     115950 E=     -398.7661478368 steps=  575 RMS= 0.79549E-03 Markov E=    -398.7205325     t=   467494.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     115951 E=     -398.7205258329 steps=  399 RMS= 0.92256E-03 Markov E=    -398.7661478     t=   467495.2
WARNING - Quench  115952  did not converge
Qu     115952 E=  3976499.1436791510 steps=10000 RMS=  1.6803     Markov E=    -398.7205258     t=   467551.7
Qu     115953 E=     -394.5686002288 steps=  567 RMS= 0.93397E-03 Markov E=    -398.7205258     t=   467553.8
Qu     115954 E=     -361.1534929149 steps=  718 RMS= 0.77415E-03 Markov E=    -398.7205258     t=   467556.7
Qu     115955 E=     -386.4298209583 steps=  523 RMS= 0.85663E-03 Markov E=    -398.7205258     t=   467558.5
Qu     115956 E=     -368.5665242938 steps= 1128 RMS= 0.99590E-03 Markov E=    -398.7205258     t=   467563.6
Qu     115957 E=     -401.0614984405 steps=  513 RMS= 0.83809E-03 Markov E=    -398.7205258     t=   467565.4
WARNING - Quench  115958  did not converge
Qu     115958 E=  1019022.1929022670 steps=10000 RMS= 0.85144     Markov E=    -401.0614984     t=   467621.9
Qu     115959 E=     -397.7762117228 steps=  489 RMS= 0.82833E-03 Markov E=    -401.0614984     t=   467623.6
Qu     115960 E=     -399.5253077114 steps=  418 RMS= 0.80989E-03 Markov E=    -401.0614984     t=   467624.9
WARNING - Quench  115961  did not converge
Qu     115961 E=  1802894.2179436370 steps=10000 RMS=  2.8114     Markov E=    -401.0614984     t=   467681.9
Qu     115962 E=     -401.0614311181 steps=  315 RMS= 0.86268E-03 Markov E=    -401.0614984     t=   467682.8
Qu     115963 E=     -388.9609446491 steps=  633 RMS= 0.67122E-03 Markov E=    -401.0614311     t=   467685.2
Qu     115964 E=     -385.6979042771 steps=  509 RMS= 0.70265E-03 Markov E=    -401.0614311     t=   467687.0
Qu     115965 E=     3321.5797346172 steps=  864 RMS= 0.87322E-03 Markov E=    -401.0614311     t=   467690.7
Qu     115966 E=     -398.7205343573 steps=  565 RMS= 0.91669E-03 Markov E=    -401.0614311     t=   467692.8
Qu     115967 E=     -398.5641225943 steps=  595 RMS= 0.82343E-03 Markov E=    -401.0614311     t=   467695.1
Qu     115968 E=     -389.3972221249 steps=  525 RMS= 0.77141E-03 Markov E=    -401.0614311     t=   467697.0
Qu     115969 E=     -396.7553826306 steps=  373 RMS= 0.90267E-03 Markov E=    -401.0614311     t=   467698.1
Qu     115970 E=     -398.7205341805 steps=  467 RMS= 0.87735E-03 Markov E=    -401.0614311     t=   467699.7
Qu     115971 E=     -394.5685508515 steps=  399 RMS= 0.97042E-03 Markov E=    -401.0614311     t=   467700.9
Qu     115972 E=     -397.4629506154 steps=  362 RMS= 0.79560E-03 Markov E=    -401.0614311     t=   467702.0
Qu     115973 E=     -401.0614924540 steps=  409 RMS= 0.99294E-03 Markov E=    -401.0614311     t=   467703.2
Qu     115974 E=     -386.6169137946 steps=  781 RMS= 0.92227E-03 Markov E=    -401.0614925     t=   467706.5
Qu     115975 E=     -396.2596193969 steps=  433 RMS= 0.99101E-03 Markov E=    -401.0614925     t=   467707.9
Qu     115976 E=     -396.8364628161 steps=  801 RMS= 0.99649E-03 Markov E=    -401.0614925     t=   467711.3
Qu     115977 E=     -398.7205144523 steps=  749 RMS= 0.99991E-03 Markov E=    -401.0614925     t=   467714.5
Qu     115978 E=     -398.1195847882 steps=  842 RMS= 0.79738E-03 Markov E=    -401.0614925     t=   467718.1
Qu     115979 E=     -401.0614817524 steps=  403 RMS= 0.84996E-03 Markov E=    -401.0614925     t=   467719.4
Qu     115980 E=     -402.2789805225 steps=  883 RMS= 0.89881E-03 Markov E=    -401.0614818     t=   467723.3
Qu     115981 E=     -401.9913703118 steps=  514 RMS= 0.80238E-03 Markov E=    -402.2789805     t=   467725.1
Qu     115982 E=     -402.2789854981 steps=  591 RMS= 0.94748E-03 Markov E=    -401.9913703     t=   467727.4
Qu     115983 E=     -400.1401760590 steps=  683 RMS= 0.86770E-03 Markov E=    -402.2789855     t=   467730.1
Qu     115984 E=     -402.2789261048 steps=  322 RMS= 0.87265E-03 Markov E=    -402.2789855     t=   467731.0
Qu     115985 E=     -390.5946672372 steps=  536 RMS= 0.74626E-03 Markov E=    -402.2789261     t=   467732.9
Qu     115986 E=     -398.9575751451 steps=  513 RMS= 0.86434E-03 Markov E=    -402.2789261     t=   467734.7
Qu     115987 E=     -402.2789624315 steps=  354 RMS= 0.96229E-03 Markov E=    -402.2789261     t=   467735.7
Qu     115988 E=     -392.5404709332 steps=  559 RMS= 0.99748E-03 Markov E=    -402.2789624     t=   467737.8
Qu     115989 E=     -398.2403958262 steps=  365 RMS= 0.94304E-03 Markov E=    -402.2789624     t=   467738.9
Qu     115990 E=     -401.9915935609 steps=  610 RMS= 0.86071E-03 Markov E=    -402.2789624     t=   467741.2
Qu     115991 E=     -383.1757646725 steps=  531 RMS= 0.96326E-03 Markov E=    -401.9915936     t=   467743.1
Qu     115992 E=     -398.7205409739 steps=  866 RMS= 0.72568E-03 Markov E=    -401.9915936     t=   467747.0
Qu     115993 E=     -402.2789673030 steps=  465 RMS= 0.98560E-03 Markov E=    -401.9915936     t=   467748.5
Qu     115994 E=     -402.2789809416 steps=  534 RMS= 0.96214E-03 Markov E=    -402.2789673     t=   467750.4
Qu     115995 E=     -396.4988414184 steps=  884 RMS= 0.74234E-03 Markov E=    -402.2789809     t=   467754.2
Qu     115996 E=     -388.3741222974 steps= 1048 RMS= 0.73841E-03 Markov E=    -402.2789809     t=   467758.8
Qu     115997 E=     -394.5238093121 steps= 1013 RMS= 0.90629E-03 Markov E=    -402.2789809     t=   467763.4
Qu     115998 E=     -388.3740567821 steps=  659 RMS= 0.97145E-03 Markov E=    -402.2789809     t=   467766.0
Qu     115999 E=     -394.4273524707 steps=  572 RMS= 0.99728E-03 Markov E=    -402.2789809     t=   467768.1
Qu     116000 E=     -367.6018188705 steps=  584 RMS= 0.97804E-03 Markov E=    -402.2789809     t=   467770.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     116001 E=     -402.2789803646 steps=  339 RMS= 0.84754E-03 Markov E=    -402.2789809     t=   467771.4
Qu     116002 E=     -401.9913585876 steps=  410 RMS= 0.93475E-03 Markov E=    -402.2789804     t=   467772.6
Qu     116003 E=     -397.8154574476 steps=  453 RMS= 0.93739E-03 Markov E=    -401.9913586     t=   467774.1
Qu     116004 E=     -402.2789742149 steps=  722 RMS= 0.92234E-03 Markov E=    -401.9913586     t=   467777.1
Qu     116005 E=     -378.0905769899 steps=  560 RMS= 0.95480E-03 Markov E=    -402.2789742     t=   467779.2
Qu     116006 E=     -401.0614953609 steps=  448 RMS= 0.85495E-03 Markov E=    -402.2789742     t=   467780.7
Qu     116007 E=     -402.2789693158 steps=  324 RMS= 0.87806E-03 Markov E=    -401.0614954     t=   467781.6
Qu     116008 E=     -379.3703671804 steps=  794 RMS= 0.75685E-03 Markov E=    -402.2789693     t=   467784.7
Qu     116009 E=     -401.9913132726 steps=  345 RMS= 0.94847E-03 Markov E=    -402.2789693     t=   467785.7
Qu     116010 E=     -400.1401748443 steps=  545 RMS= 0.86695E-03 Markov E=    -401.9913133     t=   467787.7
Qu     116011 E=     -402.2789858094 steps=  646 RMS= 0.69155E-03 Markov E=    -401.9913133     t=   467790.2
Qu     116012 E=     -402.2789472960 steps=  336 RMS= 0.80329E-03 Markov E=    -402.2789858     t=   467791.2
Qu     116013 E=     -396.4141942645 steps=  525 RMS= 0.96167E-03 Markov E=    -402.2789473     t=   467793.1
Qu     116014 E=     -401.0614899958 steps=  410 RMS= 0.84650E-03 Markov E=    -402.2789473     t=   467794.4
Qu     116015 E=     -397.4573578515 steps=  448 RMS= 0.98901E-03 Markov E=    -401.0614900     t=   467795.9
Qu     116016 E=     -385.8578799837 steps=  569 RMS= 0.99072E-03 Markov E=    -401.0614900     t=   467798.0
Qu     116017 E=     -399.5244694809 steps=  626 RMS= 0.98173E-03 Markov E=    -401.0614900     t=   467800.4
Qu     116018 E=     -396.7892279288 steps=  488 RMS= 0.74952E-03 Markov E=    -401.0614900     t=   467802.1
Qu     116019 E=     -401.0615000376 steps=  430 RMS= 0.83590E-03 Markov E=    -401.0614900     t=   467803.4
Qu     116020 E=     -394.9767313248 steps=  665 RMS= 0.96844E-03 Markov E=    -401.0615000     t=   467806.1
Qu     116021 E=     -400.4824729174 steps=  597 RMS= 0.94658E-03 Markov E=    -401.0615000     t=   467808.5
Qu     116022 E=     -398.7205317384 steps=  459 RMS= 0.97028E-03 Markov E=    -401.0615000     t=   467810.0
Qu     116023 E=     -398.7208784485 steps=  551 RMS= 0.95075E-03 Markov E=    -401.0615000     t=   467812.0
Qu     116024 E=     -372.3878349146 steps=  722 RMS= 0.88209E-03 Markov E=    -398.7208784     t=   467814.9
Qu     116025 E=     -398.7205400276 steps=  555 RMS= 0.81936E-03 Markov E=    -398.7208784     t=   467816.9
Qu     116026 E=     -398.7205263469 steps=  520 RMS= 0.94172E-03 Markov E=    -398.7205400     t=   467818.8
Qu     116027 E=     -383.8945019176 steps=  469 RMS= 0.99702E-03 Markov E=    -398.7205263     t=   467820.3
Qu     116028 E=     -375.4440556047 steps=  797 RMS= 0.89879E-03 Markov E=    -398.7205263     t=   467823.6
Qu     116029 E=     -398.1243331858 steps=  513 RMS= 0.93047E-03 Markov E=    -398.7205263     t=   467825.4
Qu     116030 E=     -392.1576735440 steps=  814 RMS= 0.98127E-03 Markov E=    -398.1243332     t=   467828.8
Qu     116031 E=     -399.5914670349 steps=  470 RMS= 0.94953E-03 Markov E=    -398.1243332     t=   467830.4
Qu     116032 E=     -398.1248407684 steps=  484 RMS= 0.88856E-03 Markov E=    -399.5914670     t=   467832.0
Qu     116033 E=     -400.8740837475 steps=  564 RMS= 0.85036E-03 Markov E=    -399.5914670     t=   467834.1
Qu     116034 E=     -391.8428207558 steps=  478 RMS= 0.99607E-03 Markov E=    -400.8740837     t=   467835.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116035  did not converge
Qu     116035 E=   560807.6976095744 steps= 7978 RMS= 0.55649E-02 Markov E=    -400.8740837     t=   467880.8
Qu     116036 E=     -401.6743304406 steps=  473 RMS= 0.81222E-03 Markov E=    -400.8740837     t=   467882.3
Qu     116037 E=     -402.7078551840 steps=  496 RMS= 0.86886E-03 Markov E=    -401.6743304     t=   467884.0
Qu     116038 E=     -401.7689415322 steps=  404 RMS= 0.93490E-03 Markov E=    -402.7078552     t=   467885.2
Qu     116039 E=     -381.1210256703 steps=  732 RMS= 0.70095E-03 Markov E=    -402.7078552     t=   467888.2
Qu     116040 E=     -402.7078305712 steps=  356 RMS= 0.85662E-03 Markov E=    -402.7078552     t=   467889.2
Qu     116041 E=     -393.4630991100 steps=  490 RMS= 0.88593E-03 Markov E=    -402.7078306     t=   467890.9
Qu     116042 E=     -401.7689455723 steps=  608 RMS= 0.98519E-03 Markov E=    -402.7078306     t=   467893.2
Qu     116043 E=     -399.5161467355 steps=  466 RMS= 0.95963E-03 Markov E=    -402.7078306     t=   467894.8
Qu     116044 E=     -399.4921957446 steps=  501 RMS= 0.83718E-03 Markov E=    -402.7078306     t=   467896.5
Qu     116045 E=     -402.7078399434 steps=  342 RMS= 0.96769E-03 Markov E=    -399.4921957     t=   467897.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116046  did not converge
Qu     116046 E=   921255.6159163130 steps= 6659 RMS= 0.77201E-02 Markov E=    -402.7078399     t=   467934.6
Qu     116047 E=     -401.7689482959 steps=  624 RMS= 0.91554E-03 Markov E=    -402.7078399     t=   467937.0
Qu     116048 E=     -388.2505672351 steps=  723 RMS= 0.85796E-03 Markov E=    -402.7078399     t=   467940.0
Qu     116049 E=     -400.1162271040 steps=  486 RMS= 0.96423E-03 Markov E=    -402.7078399     t=   467941.6
Qu     116050 E=     -401.7689482607 steps=  486 RMS= 0.99760E-03 Markov E=    -402.7078399     t=   467943.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     116051 E=     -401.7689452183 steps=  416 RMS= 0.86026E-03 Markov E=    -401.7689483     t=   467944.6
Qu     116052 E=     -401.7689421595 steps=  438 RMS= 0.94246E-03 Markov E=    -401.7689452     t=   467945.9
Qu     116053 E=     -400.9099880357 steps=  504 RMS= 0.99481E-03 Markov E=    -401.7689422     t=   467947.7
Qu     116054 E=     -400.9099915474 steps=  486 RMS= 0.89294E-03 Markov E=    -400.9099880     t=   467949.3
Qu     116055 E=     -381.4832225351 steps=  710 RMS= 0.64006E-03 Markov E=    -400.9099915     t=   467952.2
Qu     116056 E=     -401.5053184924 steps=  512 RMS= 0.76151E-03 Markov E=    -400.9099915     t=   467953.9
Qu     116057 E=     -401.3934848414 steps=  714 RMS= 0.99492E-03 Markov E=    -401.5053185     t=   467956.8
Qu     116058 E=     3315.1843636736 steps= 1268 RMS= 0.89224E-03 Markov E=    -401.3934848     t=   467962.6
Qu     116059 E=     -393.3705071957 steps= 1195 RMS= 0.87192E-03 Markov E=    -401.3934848     t=   467968.1
Qu     116060 E=     -394.2307389396 steps=  521 RMS= 0.95150E-03 Markov E=    -401.3934848     t=   467969.9
Qu     116061 E=     -391.1344648053 steps=  673 RMS= 0.97511E-03 Markov E=    -401.3934848     t=   467972.6
Qu     116062 E=     -400.9099788944 steps=  445 RMS= 0.98645E-03 Markov E=    -401.3934848     t=   467974.1
Qu     116063 E=     -401.9913637246 steps=  423 RMS= 0.99545E-03 Markov E=    -400.9099789     t=   467975.4
Qu     116064 E=     -399.3127842961 steps=  694 RMS= 0.66925E-03 Markov E=    -401.9913637     t=   467978.1
Qu     116065 E=     -401.9913461141 steps=  346 RMS= 0.86974E-03 Markov E=    -401.9913637     t=   467979.1
Qu     116066 E=     -399.5252950097 steps=  463 RMS= 0.99687E-03 Markov E=    -401.9913461     t=   467980.6
Qu     116067 E=     -401.9913625703 steps=  603 RMS= 0.98194E-03 Markov E=    -401.9913461     t=   467983.0
Qu     116068 E=     -402.2789812266 steps=  574 RMS= 0.85086E-03 Markov E=    -401.9913626     t=   467985.1
Qu     116069 E=     -398.9570364172 steps=  490 RMS= 0.86222E-03 Markov E=    -402.2789812     t=   467986.8
Qu     116070 E=     -401.9913652246 steps=  554 RMS= 0.91042E-03 Markov E=    -402.2789812     t=   467988.9
Qu     116071 E=     -402.2789834821 steps=  574 RMS= 0.98560E-03 Markov E=    -402.2789812     t=   467991.0
Qu     116072 E=     -394.4570802019 steps=  504 RMS= 0.97294E-03 Markov E=    -402.2789835     t=   467992.8
Qu     116073 E=     -401.5053171333 steps=  496 RMS= 0.95042E-03 Markov E=    -402.2789835     t=   467994.5
Qu     116074 E=     -402.2789819599 steps=  622 RMS= 0.90651E-03 Markov E=    -402.2789835     t=   467997.0
Qu     116075 E=     -382.9759093615 steps= 1046 RMS= 0.95968E-03 Markov E=    -402.2789820     t=   468001.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116076  did not converge
Qu     116076 E=  1014868.8700756290 steps= 7698 RMS= 0.21854E-01 Markov E=    -402.2789820     t=   468044.5
Qu     116077 E=     -381.0275411390 steps=  860 RMS= 0.80547E-03 Markov E=    -402.2789820     t=   468048.2
Qu     116078 E=     -383.6552441512 steps=  962 RMS= 0.92927E-03 Markov E=    -402.2789820     t=   468052.4
Qu     116079 E=     -397.1842488680 steps=  592 RMS= 0.90775E-03 Markov E=    -402.2789820     t=   468054.7
Qu     116080 E=     -401.0614814900 steps=  309 RMS= 0.94027E-03 Markov E=    -402.2789820     t=   468055.6
Qu     116081 E=     -391.0365198715 steps=  527 RMS= 0.97108E-03 Markov E=    -401.0614815     t=   468057.4
Qu     116082 E=     2976.7190886291 steps=  474 RMS= 0.96350E-03 Markov E=    -401.0614815     t=   468059.0
Qu     116083 E=   146966.6334499221 steps= 3783 RMS= 0.94368E-03 Markov E=    -401.0614815     t=   468079.3
Qu     116084 E=     -399.1634860198 steps=  442 RMS= 0.88809E-03 Markov E=    -401.0614815     t=   468080.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116085  did not converge
Qu     116085 E=   426696.4556456843 steps= 5451 RMS= 0.29717E-02 Markov E=    -401.0614815     t=   468111.3
Qu     116086 E=     -387.1098719311 steps=  826 RMS= 0.53990E-03 Markov E=    -401.0614815     t=   468114.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116087  did not converge
Qu     116087 E=     -390.0930127832 steps=  989 RMS= 0.21889E-01 Markov E=    -401.0614815     t=   468119.2
Qu     116088 E=     -398.7205352007 steps=  522 RMS= 0.91785E-03 Markov E=    -401.0614815     t=   468121.1
Qu     116089 E=     -398.7204961391 steps=  417 RMS= 0.91075E-03 Markov E=    -401.0614815     t=   468122.4
Qu     116090 E=     -401.0614905623 steps=  485 RMS= 0.71890E-03 Markov E=    -398.7204961     t=   468124.0
Qu     116091 E=     -387.2857940023 steps=  726 RMS= 0.80679E-03 Markov E=    -401.0614906     t=   468127.0
Qu     116092 E=     -396.5530982370 steps=  808 RMS= 0.82604E-03 Markov E=    -401.0614906     t=   468130.4
Qu     116093 E=     -398.7205366224 steps=  631 RMS= 0.98963E-03 Markov E=    -401.0614906     t=   468132.9
Qu     116094 E=     -401.0733971299 steps=  354 RMS= 0.98228E-03 Markov E=    -401.0614906     t=   468133.9
Qu     116095 E=     -401.0734141154 steps=  439 RMS= 0.70507E-03 Markov E=    -401.0733971     t=   468135.3
Qu     116096 E=     -393.4300774987 steps=  606 RMS= 0.90540E-03 Markov E=    -401.0734141     t=   468137.6
Qu     116097 E=     -401.9913592253 steps=  385 RMS= 0.91938E-03 Markov E=    -401.0734141     t=   468138.8
WARNING - Quench  116098  did not converge
Qu     116098 E=  1802892.6370873160 steps=10000 RMS=  4.5708     Markov E=    -401.9913592     t=   468196.7
Qu     116099 E=     -364.1022101178 steps=  502 RMS= 0.91661E-03 Markov E=    -401.9913592     t=   468198.4
Qu     116100 E=     -398.2259730518 steps=  364 RMS= 0.94153E-03 Markov E=    -401.9913592     t=   468199.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     116101 E=     -402.2789633100 steps=  445 RMS= 0.95923E-03 Markov E=    -401.9913592     t=   468201.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116102  did not converge
Qu     116102 E=   602503.1110088403 steps= 9083 RMS= 0.19759E-01 Markov E=    -402.2789633     t=   468251.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     116103 E=     -393.3070488849 steps=  740 RMS= 0.97702E-03 Markov E=    -402.2789633     t=   468254.9
Qu     116104 E=     -378.9746377466 steps=  714 RMS= 0.99859E-03 Markov E=    -402.2789633     t=   468257.7
Qu     116105 E=     -402.2789539180 steps=  346 RMS= 0.95773E-03 Markov E=    -402.2789633     t=   468258.7
Qu     116106 E=     -391.6614472445 steps=  458 RMS= 0.67403E-03 Markov E=    -402.2789539     t=   468260.2
Qu     116107 E=     -397.9386786077 steps=  577 RMS= 0.99732E-03 Markov E=    -402.2789539     t=   468262.4
Qu     116108 E=     -390.6840473195 steps=  477 RMS= 0.90901E-03 Markov E=    -402.2789539     t=   468264.0
Qu     116109 E=     -400.1401799848 steps=  669 RMS= 0.75817E-03 Markov E=    -402.2789539     t=   468266.6
Qu     116110 E=     -402.2789801446 steps=  396 RMS= 0.98562E-03 Markov E=    -402.2789539     t=   468267.8
Qu     116111 E=     -398.1788908624 steps=  477 RMS= 0.93767E-03 Markov E=    -402.2789801     t=   468269.4
Qu     116112 E=     -402.2789788158 steps=  608 RMS= 0.82005E-03 Markov E=    -402.2789801     t=   468271.8
Qu     116113 E=     -402.2789780400 steps=  353 RMS= 0.70590E-03 Markov E=    -402.2789788     t=   468272.8
Qu     116114 E=     -401.9913219163 steps=  311 RMS= 0.93148E-03 Markov E=    -402.2789780     t=   468273.6
Qu     116115 E=     -402.2789768973 steps=  386 RMS= 0.90134E-03 Markov E=    -401.9913219     t=   468274.8
Qu     116116 E=     -394.5874058781 steps=  361 RMS= 0.92592E-03 Markov E=    -402.2789769     t=   468275.8
Qu     116117 E=     -387.7511024182 steps=  518 RMS= 0.97629E-03 Markov E=    -402.2789769     t=   468277.7
Qu     116118 E=     -385.4446423405 steps=  425 RMS= 0.86062E-03 Markov E=    -402.2789769     t=   468279.0
Qu     116119 E=     -387.0748463215 steps=  750 RMS= 0.75067E-03 Markov E=    -402.2789769     t=   468282.1
Qu     116120 E=     -402.2789720294 steps=  391 RMS= 0.88983E-03 Markov E=    -402.2789769     t=   468283.3
Qu     116121 E=     -386.3553283786 steps=  781 RMS= 0.82329E-03 Markov E=    -402.2789720     t=   468286.6
Qu     116122 E=     -400.1401785524 steps=  612 RMS= 0.89390E-03 Markov E=    -402.2789720     t=   468288.9
Qu     116123 E=     -401.7689401365 steps=  410 RMS= 0.76645E-03 Markov E=    -402.2789720     t=   468290.2
Qu     116124 E=     -402.2789798358 steps=  415 RMS= 0.88458E-03 Markov E=    -402.2789720     t=   468291.5
Qu     116125 E=     -402.2789857154 steps=  628 RMS= 0.89872E-03 Markov E=    -402.2789798     t=   468294.0
Qu     116126 E=     2109.6885782978 steps=  621 RMS= 0.93228E-03 Markov E=    -402.2789857     t=   468296.4
Qu     116127 E=     -388.2751976557 steps=  490 RMS= 0.94509E-03 Markov E=    -402.2789857     t=   468298.1
Qu     116128 E=     -378.3058581220 steps=  632 RMS= 0.83842E-03 Markov E=    -402.2789857     t=   468300.5
Qu     116129 E=     -386.9706915222 steps=  645 RMS= 0.70408E-03 Markov E=    -402.2789857     t=   468303.1
Qu     116130 E=     -395.5108717900 steps=  481 RMS= 0.89330E-03 Markov E=    -402.2789857     t=   468304.7
Qu     116131 E=     -402.2789846752 steps=  660 RMS= 0.96523E-03 Markov E=    -402.2789857     t=   468307.3
Qu     116132 E=     -402.2789824550 steps=  642 RMS= 0.87374E-03 Markov E=    -402.2789847     t=   468309.9
Qu     116133 E=   419500.9848217702 steps= 7480 RMS= 0.90994E-03 Markov E=    -402.2789825     t=   468351.7
Qu     116134 E=     -396.9149481891 steps=  527 RMS= 0.72564E-03 Markov E=    -402.2789825     t=   468353.6
Qu     116135 E=     -402.2789634454 steps=  440 RMS= 0.77961E-03 Markov E=    -402.2789825     t=   468355.0
Qu     116136 E=     -369.8940166450 steps=  905 RMS= 0.95126E-03 Markov E=    -402.2789634     t=   468359.0
Qu     116137 E=     -388.8894425492 steps=  837 RMS= 0.68914E-03 Markov E=    -402.2789634     t=   468362.5
Qu     116138 E=     -373.9627949792 steps=  848 RMS= 0.56067E-03 Markov E=    -402.2789634     t=   468366.3
Qu     116139 E=     -400.9099685494 steps=  408 RMS= 0.90282E-03 Markov E=    -402.2789634     t=   468367.6
Qu     116140 E=     -395.8622352095 steps=  548 RMS= 0.92270E-03 Markov E=    -400.9099685     t=   468369.6
Qu     116141 E=     -389.0829373147 steps=  810 RMS= 0.99214E-03 Markov E=    -400.9099685     t=   468373.1
Qu     116142 E=     -402.2789812755 steps=  460 RMS= 0.89951E-03 Markov E=    -400.9099685     t=   468374.6
Qu     116143 E=     -401.5053210112 steps=  387 RMS= 0.78227E-03 Markov E=    -402.2789813     t=   468375.8
Qu     116144 E=     -394.0391532466 steps=  404 RMS= 0.98778E-03 Markov E=    -402.2789813     t=   468377.0
Qu     116145 E=     -401.5624425405 steps=  656 RMS= 0.90364E-03 Markov E=    -402.2789813     t=   468379.6
Qu     116146 E=     -398.0842833889 steps=  375 RMS= 0.99530E-03 Markov E=    -402.2789813     t=   468380.8
Qu     116147 E=     -398.3851014770 steps=  643 RMS= 0.92396E-03 Markov E=    -402.2789813     t=   468383.4
Qu     116148 E=     -383.2373685744 steps=  716 RMS= 0.73735E-03 Markov E=    -402.2789813     t=   468386.2
Qu     116149 E=     -394.4094608864 steps=  455 RMS= 0.91630E-03 Markov E=    -402.2789813     t=   468387.7
Qu     116150 E=     -402.6038631089 steps=  530 RMS= 0.93693E-03 Markov E=    -402.2789813     t=   468389.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench  116151  did not converge
Qu     116151 E=  1010161.0931084960 steps=10000 RMS= 0.19067     Markov E=    -402.6038631     t=   468447.0
Qu     116152 E=     -397.5781199561 steps=  482 RMS= 0.92155E-03 Markov E=    -402.6038631     t=   468448.6
Qu     116153 E=     -399.1922340748 steps=  654 RMS= 0.88055E-03 Markov E=    -402.6038631     t=   468451.3
Qu     116154 E=     -403.3528269724 steps=  539 RMS= 0.88630E-03 Markov E=    -402.6038631     t=   468453.3
Qu     116155 E=     -357.2910742381 steps=  852 RMS= 0.80902E-03 Markov E=    -403.3528270     t=   468457.2
Qu     116156 E=     -379.2620907827 steps=  545 RMS= 0.97039E-03 Markov E=    -403.3528270     t=   468459.1
Qu     116157 E=     -403.3408425600 steps=  467 RMS= 0.90465E-03 Markov E=    -403.3528270     t=   468460.7
Qu     116158 E=     -399.4573753201 steps=  558 RMS= 0.98310E-03 Markov E=    -403.3408426     t=   468462.8
Qu     116159 E=     -402.6229664044 steps=  516 RMS= 0.95269E-03 Markov E=    -403.3408426     t=   468464.6
Qu     116160 E=     -379.2723955798 steps=  693 RMS= 0.81722E-03 Markov E=    -403.3408426     t=   468467.4
Qu     116161 E=     -381.7421875474 steps=  826 RMS= 0.60639E-03 Markov E=    -403.3408426     t=   468470.9
Qu     116162 E=     -377.7867888602 steps=  688 RMS= 0.86382E-03 Markov E=    -403.3408426     t=   468473.7
Qu     116163 E=     -396.8181312963 steps=  431 RMS= 0.95517E-03 Markov E=    -403.3408426     t=   468475.1
Qu     116164 E=     -401.1610598543 steps=  397 RMS= 0.92307E-03 Markov E=    -403.3408426     t=   468476.3
Qu     116165 E=     -403.3408447355 steps=  533 RMS= 0.91092E-03 Markov E=    -401.1610599     t=   468478.2
Qu     116166 E=     -382.7095868041 steps=  453 RMS= 0.91740E-03 Markov E=    -403.3408447     t=   468479.7
Qu     116167 E=     -376.0947345376 steps=  820 RMS= 0.91034E-03 Markov E=    -403.3408447     t=   468482.9
Qu     116168 E=     -386.4290738274 steps=  734 RMS= 0.95087E-03 Markov E=    -403.3408447     t=   468485.8
Qu     116169 E=     -403.3408162595 steps=  420 RMS= 0.96264E-03 Markov E=    -403.3408447     t=   468487.1
Qu     116170 E=     -394.7629737486 steps=  380 RMS= 0.97514E-03 Markov E=    -403.3408163     t=   468488.2
Qu     116171 E=     -400.1163153986 steps=  417 RMS= 0.96303E-03 Markov E=    -403.3408163     t=   468489.5
Qu     116172 E=     -400.3636015691 steps=  389 RMS= 0.94770E-03 Markov E=    -400.1163154     t=   468490.7
Qu     116173 E=     -401.5609218632 steps=  576 RMS= 0.88729E-03 Markov E=    -400.3636016     t=   468492.8
Qu     116174 E=     -387.0193661374 steps=  595 RMS= 0.98475E-03 Markov E=    -401.5609219     t=   468495.0
Qu     116175 E=     -373.5933136681 steps=  687 RMS= 0.80625E-03 Markov E=    -401.5609219     t=   468497.6
Qu     116176 E=     -393.5113265189 steps=  472 RMS= 0.95301E-03 Markov E=    -401.5609219     t=   468499.3
Qu     116177 E=     -384.6727665513 steps=  569 RMS= 0.79463E-03 Markov E=    -401.5609219     t=   468501.3
Qu     116178 E=     -384.8573418835 steps=  642 RMS= 0.89321E-03 Markov E=    -401.5609219     t=   468503.7
Qu     116179 E=     -400.5212907366 steps=  551 RMS= 0.97728E-03 Markov E=    -401.5609219     t=   468505.8
Qu     116180 E=     -394.3168124300 steps=  598 RMS= 0.97614E-03 Markov E=    -401.5609219     t=   468508.0
Qu     116181 E=     2098.7179569080 steps=  813 RMS= 0.91112E-03 Markov E=    -401.5609219     t=   468511.4
Qu     116182 E=     -397.0632740403 steps=  459 RMS= 0.99827E-03 Markov E=    -401.5609219     t=   468512.9
Qu     116183 E=     -381.4422034719 steps=  660 RMS= 0.91937E-03 Markov E=    -401.5609219     t=   468515.4
Qu     116184 E=     -395.6141773816 steps=  606 RMS= 0.95736E-03 Markov E=    -401.5609219     t=   468517.7
Qu     116185 E=     -383.0818544105 steps=  629 RMS= 0.96726E-03 Markov E=    -401.5609219     t=   468520.0
Qu     116186 E=     -402.0709103129 steps=  466 RMS= 0.97639E-03 Markov E=    -401.5609219     t=   468521.5
Qu     116187 E=     -381.5607514995 steps=  744 RMS= 0.85516E-03 Markov E=    -402.0709103     t=   468524.4
Qu     116188 E=     2099.2987374843 steps=  798 RMS= 0.93622E-03 Markov E=    -402.0709103     t=   468527.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116189  did not converge
Qu     116189 E=   406318.9083052282 steps= 5060 RMS= 0.11018E-02 Markov E=    -402.0709103     t=   468556.3
Qu     116190 E=     -394.5307701213 steps=  397 RMS= 0.90728E-03 Markov E=    -402.0709103     t=   468557.6
Qu     116191 E=     -400.1163104890 steps=  415 RMS= 0.95282E-03 Markov E=    -402.0709103     t=   468558.9
Qu     116192 E=     -402.0710707740 steps=  271 RMS= 0.82618E-03 Markov E=    -402.0709103     t=   468559.6
Qu     116193 E=     -376.9045912099 steps=  625 RMS= 0.87133E-03 Markov E=    -402.0710708     t=   468562.0
Qu     116194 E=     -397.2390874775 steps=  454 RMS= 0.94269E-03 Markov E=    -402.0710708     t=   468563.5
Qu     116195 E=     -397.2390742554 steps=  415 RMS= 0.93124E-03 Markov E=    -397.2390875     t=   468564.8
Qu     116196 E=     -397.1343522182 steps=  431 RMS= 0.86440E-03 Markov E=    -397.2390743     t=   468566.2
Qu     116197 E=     -381.8526598710 steps=  727 RMS= 0.93054E-03 Markov E=    -397.1343522     t=   468569.1
WARNING - Quench  116198  did not converge
Qu     116198 E=  1033024.4324034730 steps=10000 RMS= 0.21198     Markov E=    -397.1343522     t=   468626.3
Qu     116199 E=     -396.5263040775 steps=  489 RMS= 0.81955E-03 Markov E=    -397.1343522     t=   468628.0
Qu     116200 E=     -375.6842090959 steps=  975 RMS= 0.60205E-03 Markov E=    -396.5263041     t=   468632.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     116201 E=     -399.5919516779 steps=  507 RMS= 0.88615E-03 Markov E=    -396.5263041     t=   468634.2
Qu     116202 E=     -399.5919315397 steps=  406 RMS= 0.98101E-03 Markov E=    -399.5919517     t=   468635.4
Qu     116203 E=     -392.5883240375 steps=  480 RMS= 0.99707E-03 Markov E=    -399.5919315     t=   468637.1
Qu     116204 E=     -399.5244696041 steps=  402 RMS= 0.73811E-03 Markov E=    -399.5919315     t=   468638.3
Qu     116205 E=     -385.2184330981 steps=  826 RMS= 0.94169E-03 Markov E=    -399.5244696     t=   468641.9
Qu     116206 E=     -399.5244433098 steps=  387 RMS= 0.92623E-03 Markov E=    -399.5244696     t=   468643.1
Qu     116207 E=     -392.3769464889 steps=  523 RMS= 0.74828E-03 Markov E=    -399.5244433     t=   468644.9
Qu     116208 E=     -384.9247614535 steps=  606 RMS= 0.94556E-03 Markov E=    -399.5244433     t=   468647.2
Qu     116209 E=     -399.5919440267 steps=  398 RMS= 0.89106E-03 Markov E=    -399.5244433     t=   468648.4
Qu     116210 E=     -392.8788701156 steps=  587 RMS= 0.99901E-03 Markov E=    -399.5919440     t=   468650.7
Qu     116211 E=     -388.7668684623 steps=  635 RMS= 0.93536E-03 Markov E=    -399.5919440     t=   468653.1
Qu     116212 E=     -383.7514480179 steps=  594 RMS= 0.83389E-03 Markov E=    -399.5919440     t=   468655.3
Qu     116213 E=     -399.5244437242 steps=  257 RMS= 0.96646E-03 Markov E=    -399.5919440     t=   468656.0
Qu     116214 E=     -383.3281491623 steps= 1025 RMS= 0.80044E-03 Markov E=    -399.5244437     t=   468660.4
Qu     116215 E=     -392.3789763020 steps=  642 RMS= 0.89236E-03 Markov E=    -399.5244437     t=   468662.9
Qu     116216 E=     -397.1012400336 steps=  555 RMS= 0.75975E-03 Markov E=    -399.5244437     t=   468664.9
Qu     116217 E=     4450.1039107488 steps=  908 RMS= 0.91592E-03 Markov E=    -399.5244437     t=   468668.9
Qu     116218 E=     -397.5777503325 steps=  561 RMS= 0.72666E-03 Markov E=    -399.5244437     t=   468671.0
Qu     116219 E=     -399.5244666006 steps=  375 RMS= 0.87591E-03 Markov E=    -397.5777503     t=   468672.1
Qu     116220 E=     -395.4868780662 steps=  500 RMS= 0.90597E-03 Markov E=    -399.5244666     t=   468673.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116221  did not converge
Qu     116221 E=     -388.8370657240 steps=  990 RMS= 0.10164E-01 Markov E=    -395.4868781     t=   468678.2
Qu     116222 E=     -393.8170123173 steps=  322 RMS= 0.95474E-03 Markov E=    -395.4868781     t=   468679.1
Qu     116223 E=     -390.9967025745 steps=  579 RMS= 0.84592E-03 Markov E=    -395.4868781     t=   468681.1
Qu     116224 E=     3281.4498122673 steps=  699 RMS= 0.63259E-03 Markov E=    -395.4868781     t=   468683.9
Qu     116225 E=     -396.3159206913 steps=  843 RMS= 0.74239E-03 Markov E=    -395.4868781     t=   468687.6
Qu     116226 E=     -396.8723452371 steps=  400 RMS= 0.86845E-03 Markov E=    -396.3159207     t=   468688.8
Qu     116227 E=     -396.6365369558 steps=  668 RMS= 0.71585E-03 Markov E=    -396.8723452     t=   468691.5
Qu     116228 E=     2983.6014542073 steps=  919 RMS= 0.46770E-03 Markov E=    -396.6365370     t=   468695.4
Qu     116229 E=     -401.9564350236 steps=  479 RMS= 0.96644E-03 Markov E=    -396.6365370     t=   468697.0
Qu     116230 E=     -389.9689781386 steps=  699 RMS= 0.98819E-03 Markov E=    -401.9564350     t=   468699.9
Qu     116231 E=     -395.6347402150 steps=  754 RMS= 0.98774E-03 Markov E=    -401.9564350     t=   468703.0
Qu     116232 E=     -401.0203481052 steps=  478 RMS= 0.94452E-03 Markov E=    -401.9564350     t=   468704.6
Qu     116233 E=     -391.1815713474 steps=  649 RMS= 0.91653E-03 Markov E=    -401.9564350     t=   468707.1
Qu     116234 E=     -398.5589888316 steps=  379 RMS= 0.93040E-03 Markov E=    -401.9564350     t=   468708.3
WARNING - Quench  116235  did not converge
Qu     116235 E=   428286.9899879830 steps=10000 RMS=  3.1209     Markov E=    -401.9564350     t=   468765.5
Qu     116236 E=     -386.4135424766 steps=  508 RMS= 0.95817E-03 Markov E=    -401.9564350     t=   468767.2
Qu     116237 E=     -394.2012045460 steps=  480 RMS= 0.98260E-03 Markov E=    -401.9564350     t=   468768.9
Qu     116238 E=     -402.6131308679 steps=  920 RMS= 0.93493E-03 Markov E=    -401.9564350     t=   468773.0
Qu     116239 E=     -403.0940494570 steps=  778 RMS= 0.72690E-03 Markov E=    -402.6131309     t=   468776.3
Qu     116240 E=     -368.1884780900 steps=  749 RMS= 0.91104E-03 Markov E=    -403.0940495     t=   468779.3
Qu     116241 E=     -376.5522506023 steps=  748 RMS= 0.80212E-03 Markov E=    -403.0940495     t=   468782.2
Qu     116242 E=     -393.7862377615 steps=  383 RMS= 0.90641E-03 Markov E=    -403.0940495     t=   468783.3
Qu     116243 E=     -392.9834998553 steps=  469 RMS= 0.95430E-03 Markov E=    -403.0940495     t=   468784.8
Qu     116244 E=     -389.8656463271 steps=  614 RMS= 0.87397E-03 Markov E=    -403.0940495     t=   468787.1
Qu     116245 E=     -403.0940773595 steps=  334 RMS= 0.90625E-03 Markov E=    -403.0940495     t=   468788.0
Qu     116246 E=     -403.0940827173 steps=  364 RMS= 0.65095E-03 Markov E=    -403.0940774     t=   468789.1
Qu     116247 E=     -401.8049437088 steps=  433 RMS= 0.89045E-03 Markov E=    -403.0940827     t=   468790.5
Qu     116248 E=     -380.5328584776 steps=  689 RMS= 0.86229E-03 Markov E=    -401.8049437     t=   468793.2
Qu     116249 E=     -399.1575175130 steps=  726 RMS= 0.83368E-03 Markov E=    -401.8049437     t=   468796.1
WARNING - Quench  116250  did not converge
Qu     116250 E=   974535.2532012636 steps=10000 RMS= 0.47678     Markov E=    -401.8049437     t=   468852.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     116251 E=     -397.4221749380 steps=  843 RMS= 0.99264E-03 Markov E=    -401.8049437     t=   468856.0
Qu     116252 E=     -387.3633151844 steps=  764 RMS= 0.83995E-03 Markov E=    -401.8049437     t=   468859.1
Qu     116253 E=     -400.8510923039 steps=  299 RMS= 0.97554E-03 Markov E=    -401.8049437     t=   468859.9
Qu     116254 E=     -382.9176606412 steps=  694 RMS= 0.89308E-03 Markov E=    -400.8510923     t=   468862.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116255  did not converge
Qu     116255 E=     -384.2919109637 steps=  995 RMS= 0.10044E-02 Markov E=    -400.8510923     t=   468867.0
Qu     116256 E=     -395.5747385708 steps=  931 RMS= 0.97556E-03 Markov E=    -400.8510923     t=   468871.1
Qu     116257 E=     -400.8511234610 steps=  307 RMS= 0.98821E-03 Markov E=    -400.8510923     t=   468872.0
Qu     116258 E=     -399.3563617150 steps=  593 RMS= 0.98726E-03 Markov E=    -400.8511235     t=   468874.3
Qu     116259 E=     -382.7154001842 steps=  580 RMS= 0.99806E-03 Markov E=    -400.8511235     t=   468876.5
Qu     116260 E=     3277.4962579574 steps=  909 RMS= 0.57254E-03 Markov E=    -400.8511235     t=   468880.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116261  did not converge
Qu     116261 E=     1303.7021668265 steps=  236 RMS=  15942.     Markov E=    -400.8511235     t=   468883.6
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     116262 E=     -385.1185969573 steps=  533 RMS= 0.96917E-03 Markov E=    -400.8511235     t=   468885.5
Qu     116263 E=     -387.3903256458 steps=  696 RMS= 0.98810E-03 Markov E=    -400.8511235     t=   468888.4
Qu     116264 E=     -400.8511473043 steps=  555 RMS= 0.95306E-03 Markov E=    -400.8511235     t=   468890.4
Qu     116265 E=     -382.6055579217 steps=  876 RMS= 0.96119E-03 Markov E=    -400.8511473     t=   468894.3
Qu     116266 E=     -381.5526215307 steps=  641 RMS= 0.81983E-03 Markov E=    -400.8511473     t=   468896.8
Qu     116267 E=     -395.9998496284 steps=  556 RMS= 0.95447E-03 Markov E=    -400.8511473     t=   468898.8
Qu     116268 E=     -401.8049469903 steps=  382 RMS= 0.87830E-03 Markov E=    -400.8511473     t=   468900.0
Qu     116269 E=     -399.3563732604 steps=  328 RMS= 0.85961E-03 Markov E=    -401.8049470     t=   468900.9
Qu     116270 E=     -381.3015279633 steps=  440 RMS= 0.98233E-03 Markov E=    -401.8049470     t=   468902.3
Qu     116271 E=     -399.3651940445 steps=  753 RMS= 0.99874E-03 Markov E=    -401.8049470     t=   468905.5
Qu     116272 E=     -395.7689274583 steps=  971 RMS= 0.79614E-03 Markov E=    -399.3651940     t=   468909.8
Qu     116273 E=     -398.7745897175 steps=  532 RMS= 0.96314E-03 Markov E=    -399.3651940     t=   468911.8
Qu     116274 E=     -387.4266664292 steps=  669 RMS= 0.90992E-03 Markov E=    -398.7745897     t=   468914.3
Qu     116275 E=     -398.8063938913 steps=  703 RMS= 0.92535E-03 Markov E=    -398.7745897     t=   468917.1
Qu     116276 E=     -393.6420359317 steps=  542 RMS= 0.85916E-03 Markov E=    -398.8063939     t=   468919.0
Qu     116277 E=     -392.6058100069 steps=  645 RMS= 0.87981E-03 Markov E=    -398.8063939     t=   468921.6
Qu     116278 E=     -388.0641451210 steps=  514 RMS= 0.99424E-03 Markov E=    -398.8063939     t=   468923.4
Qu     116279 E=     -386.8964676017 steps=  670 RMS= 0.93543E-03 Markov E=    -398.8063939     t=   468926.0
Qu     116280 E=     -397.3850199659 steps=  550 RMS= 0.78652E-03 Markov E=    -398.8063939     t=   468928.1
Qu     116281 E=     -376.1783777664 steps=  574 RMS= 0.90897E-03 Markov E=    -397.3850200     t=   468930.3
Qu     116282 E=     -399.5260397002 steps=  368 RMS= 0.88175E-03 Markov E=    -397.3850200     t=   468931.4
Qu     116283 E=     -377.5684413714 steps=  948 RMS= 0.88949E-03 Markov E=    -399.5260397     t=   468935.7
Qu     116284 E=     -398.0138518467 steps=  713 RMS= 0.77529E-03 Markov E=    -399.5260397     t=   468938.6
Qu     116285 E=     -394.1855043221 steps=  714 RMS= 0.93058E-03 Markov E=    -398.0138518     t=   468941.5
Qu     116286 E=     -385.2882959871 steps=  833 RMS= 0.83741E-03 Markov E=    -398.0138518     t=   468945.0
Qu     116287 E=     -395.8697595852 steps=  534 RMS= 0.86475E-03 Markov E=    -398.0138518     t=   468947.0
Qu     116288 E=     -384.0706951828 steps=  946 RMS= 0.89507E-03 Markov E=    -398.0138518     t=   468951.2
Qu     116289 E=     -377.3723823323 steps=  595 RMS= 0.75010E-03 Markov E=    -398.0138518     t=   468953.4
Qu     116290 E=     -391.5237244748 steps=  705 RMS= 0.78204E-03 Markov E=    -398.0138518     t=   468956.2
Qu     116291 E=     -395.6814734060 steps=  528 RMS= 0.96219E-03 Markov E=    -398.0138518     t=   468958.1
Qu     116292 E=     -402.5508076018 steps=  430 RMS= 0.97826E-03 Markov E=    -398.0138518     t=   468959.5
Qu     116293 E=     -403.1009526380 steps=  682 RMS= 0.89063E-03 Markov E=    -402.5508076     t=   468962.3
Qu     116294 E=     -402.5507951152 steps=  376 RMS= 0.98388E-03 Markov E=    -403.1009526     t=   468963.4
Qu     116295 E=     -394.3699558337 steps=  385 RMS= 0.90059E-03 Markov E=    -402.5507951     t=   468964.6
Qu     116296 E=     -386.9512312056 steps=  860 RMS= 0.40335E-03 Markov E=    -402.5507951     t=   468968.3
Qu     116297 E=     -401.6958087139 steps=  442 RMS= 0.98158E-03 Markov E=    -402.5507951     t=   468969.7
Qu     116298 E=     -389.1792739980 steps=  699 RMS= 0.84999E-03 Markov E=    -402.5507951     t=   468972.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116299  did not converge
Qu     116299 E=   557934.8539753929 steps=  480 RMS=  84.197     Markov E=    -402.5507951     t=   468974.5
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     116300 E=     -396.4409672291 steps=  486 RMS= 0.89108E-03 Markov E=    -402.5507951     t=   468976.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     116301 E=     -392.1398033853 steps=  651 RMS= 0.95866E-03 Markov E=    -402.5507951     t=   468978.9
Qu     116302 E=     -403.0940741854 steps=  664 RMS= 0.80858E-03 Markov E=    -402.5507951     t=   468981.5
Qu     116303 E=     -395.9596344082 steps=  537 RMS= 0.87233E-03 Markov E=    -403.0940742     t=   468983.4
Qu     116304 E=     -399.7336964644 steps=  341 RMS= 0.86135E-03 Markov E=    -403.0940742     t=   468984.4
Qu     116305 E=     -403.0940670860 steps=  375 RMS= 0.98210E-03 Markov E=    -403.0940742     t=   468985.5
Qu     116306 E=     -399.6854279354 steps=  339 RMS= 0.94604E-03 Markov E=    -403.0940671     t=   468986.5
Qu     116307 E=     -394.9980398589 steps=  589 RMS= 0.86571E-03 Markov E=    -403.0940671     t=   468988.7
Qu     116308 E=     -403.0940772899 steps=  384 RMS= 0.91156E-03 Markov E=    -403.0940671     t=   468989.9
Qu     116309 E=     -390.8500291285 steps=  885 RMS= 0.82699E-03 Markov E=    -403.0940773     t=   468993.8
Qu     116310 E=     -402.5507690625 steps=  394 RMS= 0.96372E-03 Markov E=    -403.0940773     t=   468995.0
Qu     116311 E=     -386.7407828063 steps=  505 RMS= 0.99046E-03 Markov E=    -402.5507691     t=   468996.7
Qu     116312 E=     -401.5366392680 steps=  412 RMS= 0.95093E-03 Markov E=    -402.5507691     t=   468998.0
Qu     116313 E=     -402.5507768402 steps=  334 RMS= 0.88712E-03 Markov E=    -402.5507691     t=   468999.0
Qu     116314 E=     -398.2020698906 steps=  611 RMS= 0.99197E-03 Markov E=    -402.5507768     t=   469001.3
Qu     116315 E=     -402.5507877774 steps=  274 RMS= 0.97434E-03 Markov E=    -402.5507768     t=   469002.0
Qu     116316 E=     -399.8987337695 steps=  420 RMS= 0.98601E-03 Markov E=    -402.5507878     t=   469003.4
Qu     116317 E=     -392.2399983970 steps=  594 RMS= 0.96407E-03 Markov E=    -402.5507878     t=   469005.6
Qu     116318 E=     -402.5579746937 steps=  667 RMS= 0.98102E-03 Markov E=    -402.5507878     t=   469008.3
Qu     116319 E=     -398.3095747192 steps=  505 RMS= 0.96702E-03 Markov E=    -402.5579747     t=   469010.1
Qu     116320 E=     -398.6821787425 steps=  429 RMS= 0.95224E-03 Markov E=    -402.5579747     t=   469011.4
Qu     116321 E=     3308.0601690605 steps=  773 RMS= 0.72296E-03 Markov E=    -402.5579747     t=   469014.6
Qu     116322 E=     -393.8211631232 steps=  734 RMS= 0.84997E-03 Markov E=    -402.5579747     t=   469017.6
Qu     116323 E=     -403.0940845536 steps=  590 RMS= 0.71104E-03 Markov E=    -402.5579747     t=   469019.8
Qu     116324 E=     -403.2259968858 steps=  373 RMS= 0.82817E-03 Markov E=    -403.0940846     t=   469020.9
Qu     116325 E=     -389.2388194671 steps=  754 RMS= 0.88653E-03 Markov E=    -403.2259969     t=   469023.9
Qu     116326 E=     -384.3213499508 steps=  425 RMS= 0.84378E-03 Markov E=    -403.2259969     t=   469025.3
Qu     116327 E=     3281.7770429065 steps=  817 RMS= 0.77269E-03 Markov E=    -403.2259969     t=   469028.6
Qu     116328 E=     -394.3107638048 steps=  399 RMS= 0.71080E-03 Markov E=    -403.2259969     t=   469029.8
Qu     116329 E=     -394.0758448268 steps=  435 RMS= 0.95252E-03 Markov E=    -403.2259969     t=   469031.2
Qu     116330 E=     -403.2260036149 steps=  403 RMS= 0.78554E-03 Markov E=    -403.2259969     t=   469032.5
Qu     116331 E=     -401.9564173940 steps=  372 RMS= 0.98967E-03 Markov E=    -403.2260036     t=   469033.6
Qu     116332 E=     -401.3700153224 steps=  383 RMS= 0.98735E-03 Markov E=    -403.2260036     t=   469034.7
Qu     116333 E=     -376.4914513062 steps=  677 RMS= 0.96831E-03 Markov E=    -401.3700153     t=   469037.3
Qu     116334 E=     -399.5622496508 steps=  334 RMS= 0.80105E-03 Markov E=    -401.3700153     t=   469038.3
Qu     116335 E=     -388.4643688282 steps=  466 RMS= 0.89533E-03 Markov E=    -401.3700153     t=   469039.8
Qu     116336 E=     -396.3799441905 steps=  444 RMS= 0.93650E-03 Markov E=    -401.3700153     t=   469041.2
Qu     116337 E=     -397.1301754443 steps=  513 RMS= 0.99953E-03 Markov E=    -401.3700153     t=   469043.0
Qu     116338 E=     -392.9062258417 steps=  743 RMS= 0.65690E-03 Markov E=    -401.3700153     t=   469046.0
Qu     116339 E=     -398.8663711091 steps=  733 RMS= 0.85821E-03 Markov E=    -401.3700153     t=   469049.1
Qu     116340 E=     -402.0463033595 steps=  431 RMS= 0.76345E-03 Markov E=    -401.3700153     t=   469050.4
Qu     116341 E=     -397.0948210248 steps=  372 RMS= 0.89130E-03 Markov E=    -402.0463034     t=   469051.5
Qu     116342 E=     -402.0462925337 steps=  333 RMS= 0.93319E-03 Markov E=    -402.0463034     t=   469052.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116343  did not converge
Qu     116343 E=   390979.4385705428 steps= 8294 RMS= 0.43869E-02 Markov E=    -402.0462925     t=   469099.0
Qu     116344 E=     -385.5167548468 steps=  578 RMS= 0.89422E-03 Markov E=    -402.0462925     t=   469101.1
Qu     116345 E=     -396.8230262205 steps=  398 RMS= 0.95567E-03 Markov E=    -402.0462925     t=   469102.3
Qu     116346 E=     -385.3602605023 steps=  772 RMS= 0.84380E-03 Markov E=    -402.0462925     t=   469105.4
Qu     116347 E=     -399.4737906462 steps=  474 RMS= 0.99440E-03 Markov E=    -402.0462925     t=   469106.9
Qu     116348 E=     -371.3203251034 steps=  478 RMS= 0.94781E-03 Markov E=    -402.0462925     t=   469108.5
Qu     116349 E=     -396.2757770999 steps=  715 RMS= 0.93042E-03 Markov E=    -402.0462925     t=   469111.4
Qu     116350 E=     -378.4348807125 steps=  727 RMS= 0.96542E-03 Markov E=    -402.0462925     t=   469114.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     116351 E=     -381.8487594580 steps=  718 RMS= 0.61533E-03 Markov E=    -402.0462925     t=   469117.0
Qu     116352 E=     -392.0781980877 steps=  507 RMS= 0.80251E-03 Markov E=    -402.0462925     t=   469118.8
Qu     116353 E=     -397.9986965972 steps=  362 RMS= 0.96132E-03 Markov E=    -402.0462925     t=   469119.8
Qu     116354 E=     -397.7154051039 steps=  429 RMS= 0.98452E-03 Markov E=    -402.0462925     t=   469121.2
Qu     116355 E=     -402.0462715486 steps=  412 RMS= 0.93379E-03 Markov E=    -402.0462925     t=   469122.4
Qu     116356 E=     -394.6706155410 steps=  743 RMS= 0.92025E-03 Markov E=    -402.0462715     t=   469125.5
Qu     116357 E=     -374.9004447515 steps=  629 RMS= 0.88099E-03 Markov E=    -402.0462715     t=   469127.8
Qu     116358 E=     -397.3390545208 steps=  413 RMS= 0.98006E-03 Markov E=    -402.0462715     t=   469129.0
Qu     116359 E=     -396.8230341596 steps=  373 RMS= 0.95067E-03 Markov E=    -402.0462715     t=   469130.1
Qu     116360 E=     -401.3198373546 steps=  427 RMS= 0.97751E-03 Markov E=    -402.0462715     t=   469131.4
Qu     116361 E=     -402.0462945008 steps=  411 RMS= 0.93866E-03 Markov E=    -401.3198374     t=   469132.7
Qu     116362 E=     -394.0744626808 steps=  617 RMS= 0.80273E-03 Markov E=    -402.0462945     t=   469135.1
Qu     116363 E=     -382.7407882334 steps=  586 RMS= 0.88923E-03 Markov E=    -402.0462945     t=   469137.2
Qu     116364 E=     -401.3198215755 steps=  381 RMS= 0.91549E-03 Markov E=    -402.0462945     t=   469138.4
Qu     116365 E=     -397.1656834757 steps=  771 RMS= 0.98421E-03 Markov E=    -402.0462945     t=   469141.5
Qu     116366 E=     -387.9191856877 steps=  993 RMS= 0.92562E-03 Markov E=    -402.0462945     t=   469145.8
Qu     116367 E=     -394.9235706804 steps=  547 RMS= 0.58078E-03 Markov E=    -402.0462945     t=   469147.7
Qu     116368 E=     -396.2757612490 steps=  851 RMS= 0.69957E-03 Markov E=    -402.0462945     t=   469151.3
Qu     116369 E=     -402.0462940800 steps=  402 RMS= 0.82817E-03 Markov E=    -402.0462945     t=   469152.6
Qu     116370 E=     -382.8946529477 steps=  646 RMS= 0.96597E-03 Markov E=    -402.0462941     t=   469155.1
Qu     116371 E=     -399.3676872662 steps=  392 RMS= 0.93398E-03 Markov E=    -402.0462941     t=   469156.2
Qu     116372 E=     -395.8313052066 steps=  803 RMS= 0.87760E-03 Markov E=    -402.0462941     t=   469159.6
Qu     116373 E=     -402.0462942843 steps=  480 RMS= 0.99195E-03 Markov E=    -402.0462941     t=   469161.2
Qu     116374 E=     -389.2578230808 steps=  865 RMS= 0.93913E-03 Markov E=    -402.0462943     t=   469164.8
Qu     116375 E=     -405.4680620083 steps=  498 RMS= 0.81356E-03 Markov E=    -402.0462943     t=   469166.6
Qu     116376 E=     -399.2180610718 steps=  497 RMS= 0.84767E-03 Markov E=    -405.4680620     t=   469168.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116377  did not converge
Qu     116377 E=  2006462.7845441100 steps= 4845 RMS= 0.53360E-01 Markov E=    -405.4680620     t=   469195.1
Qu     116378 E=     -404.3423005591 steps=  399 RMS= 0.91229E-03 Markov E=    -405.4680620     t=   469196.3
Qu     116379 E=     -375.6549177955 steps=  380 RMS= 0.98865E-03 Markov E=    -404.3423006     t=   469197.4
Qu     116380 E=     -390.6546313138 steps=  334 RMS= 0.99238E-03 Markov E=    -404.3423006     t=   469198.4
Qu     116381 E=     -397.3091175752 steps=  596 RMS= 0.90379E-03 Markov E=    -404.3423006     t=   469200.6
Qu     116382 E=     -390.9320813990 steps=  601 RMS= 0.85858E-03 Markov E=    -404.3423006     t=   469202.8
Qu     116383 E=     -401.5936922384 steps=  345 RMS= 0.95944E-03 Markov E=    -404.3423006     t=   469203.8
Qu     116384 E=     -404.0567245759 steps=  406 RMS= 0.76785E-03 Markov E=    -401.5936922     t=   469205.1
Qu     116385 E=     -386.0826830321 steps=  630 RMS= 0.73592E-03 Markov E=    -404.0567246     t=   469207.5
Qu     116386 E=     -404.0567183500 steps=  334 RMS= 0.78346E-03 Markov E=    -404.0567246     t=   469208.4
Qu     116387 E=     -398.9251630385 steps=  419 RMS= 0.97450E-03 Markov E=    -404.0567184     t=   469209.7
Qu     116388 E=     -384.4228155181 steps=  887 RMS= 0.94993E-03 Markov E=    -404.0567184     t=   469213.7
Qu     116389 E=     -396.2690600930 steps=  662 RMS= 0.71278E-03 Markov E=    -404.0567184     t=   469216.3
Qu     116390 E=     -400.3786612616 steps=  393 RMS= 0.90712E-03 Markov E=    -404.0567184     t=   469217.5
Qu     116391 E=     -405.4680388959 steps=  323 RMS= 0.98424E-03 Markov E=    -404.0567184     t=   469218.4
Qu     116392 E=     -397.4439531183 steps=  410 RMS= 0.95938E-03 Markov E=    -405.4680389     t=   469219.7
Qu     116393 E=     -401.3984903508 steps=  347 RMS= 0.88441E-03 Markov E=    -405.4680389     t=   469220.6
Qu     116394 E=     -392.8732845795 steps=  458 RMS= 0.87319E-03 Markov E=    -405.4680389     t=   469222.1
Qu     116395 E=     -391.1675270744 steps=  609 RMS= 0.92155E-03 Markov E=    -405.4680389     t=   469224.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116396  did not converge
Qu     116396 E=  2006462.7755803580 steps= 7482 RMS= 0.23801E-01 Markov E=    -405.4680389     t=   469266.1
Qu     116397 E=     -395.7956924370 steps=  842 RMS= 0.73727E-03 Markov E=    -405.4680389     t=   469269.7
Qu     116398 E=     -404.3421102557 steps=  570 RMS= 0.92860E-03 Markov E=    -405.4680389     t=   469271.7
Qu     116399 E=     -376.9860377215 steps=  741 RMS= 0.82474E-03 Markov E=    -405.4680389     t=   469274.8
Qu     116400 E=     -404.3425372276 steps=  652 RMS= 0.93249E-03 Markov E=    -405.4680389     t=   469277.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     116401 E=     -405.4680374007 steps=  550 RMS= 0.96805E-03 Markov E=    -405.4680389     t=   469279.4
Qu     116402 E=     -389.6290286335 steps=  648 RMS= 0.94716E-03 Markov E=    -405.4680374     t=   469281.9
Qu     116403 E=     -399.8831241990 steps=  810 RMS= 0.74780E-03 Markov E=    -405.4680374     t=   469285.4
Qu     116404 E=     -387.7758373045 steps=  794 RMS= 0.89558E-03 Markov E=    -405.4680374     t=   469288.6
Qu     116405 E=     -404.3422992518 steps=  509 RMS= 0.94928E-03 Markov E=    -405.4680374     t=   469290.4
Qu     116406 E=     -381.8380409013 steps=  778 RMS= 0.61315E-03 Markov E=    -404.3422993     t=   469293.6
Qu     116407 E=     -402.9844347797 steps=  395 RMS= 0.87858E-03 Markov E=    -404.3422993     t=   469294.8
Qu     116408 E=     -390.7220779810 steps=  658 RMS= 0.83884E-03 Markov E=    -404.3422993     t=   469297.5
Qu     116409 E=     -398.7463812361 steps=  420 RMS= 0.82107E-03 Markov E=    -404.3422993     t=   469298.8
Qu     116410 E=     -404.3422605520 steps=  540 RMS= 0.97309E-03 Markov E=    -404.3422993     t=   469300.7
Qu     116411 E=     -405.4680264533 steps=  408 RMS= 0.97584E-03 Markov E=    -404.3422606     t=   469302.0
Qu     116412 E=     -401.9516941033 steps=  353 RMS= 0.85841E-03 Markov E=    -405.4680265     t=   469303.0
Qu     116413 E=     -400.4215218647 steps=  383 RMS= 0.78520E-03 Markov E=    -405.4680265     t=   469304.1
Qu     116414 E=     2980.9602774024 steps= 1508 RMS= 0.96273E-03 Markov E=    -405.4680265     t=   469311.4
Qu     116415 E=     -401.9516795529 steps=  366 RMS= 0.95014E-03 Markov E=    -405.4680265     t=   469312.5
Qu     116416 E=     -405.4695966395 steps=  441 RMS= 0.98673E-03 Markov E=    -405.4680265     t=   469313.9
Qu     116417 E=     3271.7436669520 steps=  779 RMS= 0.61302E-03 Markov E=    -405.4695966     t=   469317.2
Qu     116418 E=     -405.4680416229 steps=  447 RMS= 0.89657E-03 Markov E=    -405.4695966     t=   469318.7
Qu     116419 E=     -385.4984708001 steps=  774 RMS= 0.90220E-03 Markov E=    -405.4680416     t=   469321.8
Qu     116420 E=     -402.4842505785 steps=  413 RMS= 0.83450E-03 Markov E=    -405.4680416     t=   469323.1
Qu     116421 E=     -400.1185670357 steps=  444 RMS= 0.91296E-03 Markov E=    -402.4842506     t=   469324.5
Qu     116422 E=     -399.8183500214 steps=  553 RMS= 0.72928E-03 Markov E=    -402.4842506     t=   469326.6
Qu     116423 E=     -394.9307824937 steps=  571 RMS= 0.98099E-03 Markov E=    -402.4842506     t=   469328.7
Qu     116424 E=     -399.3497930641 steps=  359 RMS= 0.97330E-03 Markov E=    -402.4842506     t=   469329.7
Qu     116425 E=     -364.2621329936 steps=  838 RMS= 0.85870E-03 Markov E=    -402.4842506     t=   469333.3
Qu     116426 E=     -383.7705545550 steps=  779 RMS= 0.80004E-03 Markov E=    -402.4842506     t=   469336.5
Qu     116427 E=     -396.4857111453 steps=  720 RMS= 0.93344E-03 Markov E=    -402.4842506     t=   469339.4
Qu     116428 E=     -395.6119063885 steps=  659 RMS= 0.85704E-03 Markov E=    -402.4842506     t=   469342.0
Qu     116429 E=     -396.3618661839 steps=  689 RMS= 0.80325E-03 Markov E=    -395.6119064     t=   469344.6
Qu     116430 E=     -396.5126920537 steps=  470 RMS= 0.94034E-03 Markov E=    -396.3618662     t=   469346.2
Qu     116431 E=     -396.5126560227 steps=  512 RMS= 0.99815E-03 Markov E=    -396.5126921     t=   469347.9
Qu     116432 E=     -397.7840305487 steps=  809 RMS= 0.68437E-03 Markov E=    -396.5126560     t=   469351.3
Qu     116433 E=     -397.7713987062 steps=  445 RMS= 0.99476E-03 Markov E=    -397.7840305     t=   469352.7
Qu     116434 E=     -404.2491677691 steps=  881 RMS= 0.91999E-03 Markov E=    -397.7713987     t=   469356.5
Qu     116435 E=     -399.3206383914 steps=  370 RMS= 0.79223E-03 Markov E=    -404.2491678     t=   469357.6
Qu     116436 E=     -405.4680476372 steps=  615 RMS= 0.66210E-03 Markov E=    -404.2491678     t=   469360.0
Qu     116437 E=     -385.3608788000 steps=  589 RMS= 0.75208E-03 Markov E=    -405.4680476     t=   469362.2
Qu     116438 E=     -393.4717017371 steps=  686 RMS= 0.99545E-03 Markov E=    -405.4680476     t=   469365.0
Qu     116439 E=     -404.3422829691 steps=  351 RMS= 0.87736E-03 Markov E=    -405.4680476     t=   469366.0
Qu     116440 E=     -401.4856461639 steps=  702 RMS= 0.94594E-03 Markov E=    -404.3422830     t=   469368.8
Qu     116441 E=     -380.9271090951 steps=  947 RMS= 0.77693E-03 Markov E=    -404.3422830     t=   469373.0
Qu     116442 E=     -405.4680405381 steps=  393 RMS= 0.62679E-03 Markov E=    -404.3422830     t=   469374.3
Qu     116443 E=     -401.5285469471 steps=  570 RMS= 0.97042E-03 Markov E=    -405.4680405     t=   469376.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116444  did not converge
Qu     116444 E=  1250995.2598920400 steps= 9765 RMS= 0.89786E-02 Markov E=    -405.4680405     t=   469430.8
Qu     116445 E=     -400.3786656813 steps=  357 RMS= 0.81555E-03 Markov E=    -405.4680405     t=   469431.8
Qu     116446 E=     -400.2253848197 steps=  479 RMS= 0.90199E-03 Markov E=    -405.4680405     t=   469433.5
Qu     116447 E=     -400.4215137175 steps=  484 RMS= 0.95347E-03 Markov E=    -405.4680405     t=   469435.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116448  did not converge
Qu     116448 E=   558238.4628255973 steps= 8145 RMS= 0.74610E-02 Markov E=    -405.4680405     t=   469479.6
Qu     116449 E=     -405.4695951140 steps=  487 RMS= 0.98035E-03 Markov E=    -405.4680405     t=   469481.2
Qu     116450 E=     -386.5480033079 steps=  414 RMS= 0.99133E-03 Markov E=    -405.4695951     t=   469482.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116451  did not converge
Qu     116451 E=     2097.7201200031 steps=  995 RMS= 0.99052E-02 Markov E=    -405.4695951     t=   469487.0
Qu     116452 E=     -382.8462155687 steps=  694 RMS= 0.91533E-03 Markov E=    -405.4695951     t=   469489.6
Qu     116453 E=     -395.1088163169 steps=  583 RMS= 0.98092E-03 Markov E=    -405.4695951     t=   469491.8
Qu     116454 E=     -400.3786526369 steps=  323 RMS= 0.92028E-03 Markov E=    -405.4695951     t=   469492.7
Qu     116455 E=     -400.4215259733 steps=  424 RMS= 0.90708E-03 Markov E=    -405.4695951     t=   469494.1
Qu     116456 E=     -379.6048037105 steps=  856 RMS= 0.63630E-03 Markov E=    -405.4695951     t=   469497.6
Qu     116457 E=     -386.3469512573 steps=  611 RMS= 0.94034E-03 Markov E=    -405.4695951     t=   469500.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116458  did not converge
Qu     116458 E=  1178434.5277121590 steps= 8470 RMS= 0.41058E-02 Markov E=    -405.4695951     t=   469547.8
Qu     116459 E=     -397.0141036361 steps=  518 RMS= 0.99503E-03 Markov E=    -405.4695951     t=   469549.6
Qu     116460 E=     -391.6307519790 steps=  396 RMS= 0.97866E-03 Markov E=    -405.4695951     t=   469550.9
Qu     116461 E=     -389.2681386978 steps=  518 RMS= 0.89550E-03 Markov E=    -405.4695951     t=   469552.7
Qu     116462 E=     -400.3879934849 steps=  633 RMS= 0.99607E-03 Markov E=    -405.4695951     t=   469555.1
Qu     116463 E=     -380.3622656854 steps=  917 RMS= 0.84761E-03 Markov E=    -405.4695951     t=   469559.0
Qu     116464 E=     -401.5780250999 steps=  631 RMS= 0.92922E-03 Markov E=    -405.4695951     t=   469561.5
Qu     116465 E=     -391.3762909830 steps=  370 RMS= 0.90042E-03 Markov E=    -405.4695951     t=   469562.5
Qu     116466 E=     -386.5937623153 steps=  433 RMS= 0.97508E-03 Markov E=    -405.4695951     t=   469563.9
Qu     116467 E=     -398.3066667230 steps=  611 RMS= 0.98889E-03 Markov E=    -405.4695951     t=   469566.2
Qu     116468 E=     1666.5471011846 steps=  645 RMS= 0.97310E-03 Markov E=    -405.4695951     t=   469568.8
Qu     116469 E=     -396.5172432347 steps=  492 RMS= 0.98187E-03 Markov E=    -405.4695951     t=   469570.5
Qu     116470 E=     -392.8732818759 steps=  471 RMS= 0.97882E-03 Markov E=    -405.4695951     t=   469572.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116471  did not converge
Qu     116471 E=   966882.7563856489 steps= 6094 RMS= 0.99277E-02 Markov E=    -405.4695951     t=   469606.0
Qu     116472 E=     -404.4059012452 steps=  349 RMS= 0.91257E-03 Markov E=    -405.4695951     t=   469607.0
Qu     116473 E=     -388.6903872751 steps=  615 RMS= 0.72674E-03 Markov E=    -405.4695951     t=   469609.2
Qu     116474 E=     -400.7190039696 steps=  505 RMS= 0.96589E-03 Markov E=    -405.4695951     t=   469611.0
Qu     116475 E=     -385.9835697145 steps=  545 RMS= 0.89384E-03 Markov E=    -405.4695951     t=   469613.1
Qu     116476 E=     -405.4680201421 steps=  394 RMS= 0.84856E-03 Markov E=    -405.4695951     t=   469614.3
Qu     116477 E=     -404.0752984314 steps=  636 RMS= 0.99962E-03 Markov E=    -405.4680201     t=   469616.7
Qu     116478 E=     -401.5936984588 steps=  391 RMS= 0.77032E-03 Markov E=    -405.4680201     t=   469617.9
Qu     116479 E=     -396.5544793004 steps=  417 RMS= 0.89447E-03 Markov E=    -405.4680201     t=   469619.1
Qu     116480 E=     -400.3786576189 steps=  329 RMS= 0.86182E-03 Markov E=    -405.4680201     t=   469620.1
Qu     116481 E=     -392.8732964537 steps=  473 RMS= 0.93560E-03 Markov E=    -405.4680201     t=   469621.6
WARNING - Quench  116482  did not converge
Qu     116482 E=  1613081.5655130880 steps=10000 RMS=  1.5045     Markov E=    -405.4680201     t=   469675.6
Qu     116483 E=     -393.6937792414 steps=  450 RMS= 0.96493E-03 Markov E=    -405.4680201     t=   469677.0
Qu     116484 E=     -394.3663896831 steps=  380 RMS= 0.75627E-03 Markov E=    -405.4680201     t=   469678.1
WARNING - Quench  116485  did not converge
Qu     116485 E=  1166977.4941987220 steps=10000 RMS= 0.17475     Markov E=    -405.4680201     t=   469733.7
Qu     116486 E=     -391.6925467039 steps=  471 RMS= 0.94691E-03 Markov E=    -405.4680201     t=   469735.2
Qu     116487 E=     -405.4680322005 steps=  399 RMS= 0.98623E-03 Markov E=    -405.4680201     t=   469736.4
Qu     116488 E=     -405.4680447875 steps=  390 RMS= 0.63641E-03 Markov E=    -405.4680322     t=   469737.6
Qu     116489 E=     -399.2180354239 steps=  517 RMS= 0.97629E-03 Markov E=    -405.4680448     t=   469739.4
Qu     116490 E=     -397.4960084583 steps=  455 RMS= 0.83746E-03 Markov E=    -405.4680448     t=   469740.8
Qu     116491 E=     -386.3551983291 steps=  777 RMS= 0.65041E-03 Markov E=    -405.4680448     t=   469744.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116492  did not converge
Qu     116492 E=     1740.0345820159 steps=  129 RMS=  20178.     Markov E=    -405.4680448     t=   469745.2
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
TRP  11 in SEG  1 has failed the amide bond check with angle60.017 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     116493 E=     -390.6737051014 steps=  732 RMS= 0.84717E-03 Markov E=    -405.4680448     t=   469748.1
Qu     116494 E=     -401.5936927526 steps=  341 RMS= 0.85944E-03 Markov E=    -405.4680448     t=   469749.1
Qu     116495 E=     -381.6400488791 steps=  822 RMS= 0.85671E-03 Markov E=    -405.4680448     t=   469752.5
Qu     116496 E=     -398.5222241501 steps=  448 RMS= 0.86322E-03 Markov E=    -405.4680448     t=   469753.9
Qu     116497 E=     -404.0567695376 steps=  736 RMS= 0.95187E-03 Markov E=    -405.4680448     t=   469756.9
Qu     116498 E=     -395.2417784875 steps=  758 RMS= 0.89652E-03 Markov E=    -404.0567695     t=   469760.1
Qu     116499 E=     -383.1961219996 steps= 1426 RMS= 0.75243E-03 Markov E=    -404.0567695     t=   469766.6
Qu     116500 E=     -401.4855770113 steps=  380 RMS= 0.98822E-03 Markov E=    -404.0567695     t=   469767.7
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     116501 E=     -399.5487438032 steps=  486 RMS= 0.98405E-03 Markov E=    -404.0567695     t=   469769.5
Qu     116502 E=     -395.3017189709 steps=  619 RMS= 0.75139E-03 Markov E=    -404.0567695     t=   469771.9
Qu     116503 E=     -404.0567216001 steps=  344 RMS= 0.76229E-03 Markov E=    -404.0567695     t=   469772.9
Qu     116504 E=     -382.9642153863 steps=  522 RMS= 0.95508E-03 Markov E=    -404.0567216     t=   469774.7
Qu     116505 E=     -401.4856506278 steps=  761 RMS= 0.72282E-03 Markov E=    -404.0567216     t=   469777.9
Qu     116506 E=     -386.3519077401 steps=  765 RMS= 0.86282E-03 Markov E=    -404.0567216     t=   469780.9
Qu     116507 E=     -381.9570288580 steps=  701 RMS= 0.99536E-03 Markov E=    -404.0567216     t=   469783.8
Qu     116508 E=     -403.9896085554 steps=  492 RMS= 0.72999E-03 Markov E=    -404.0567216     t=   469785.4
Qu     116509 E=     -400.3878519766 steps=  608 RMS= 0.91699E-03 Markov E=    -403.9896086     t=   469787.8
Qu     116510 E=     -399.2180526392 steps=  636 RMS= 0.71463E-03 Markov E=    -403.9896086     t=   469790.3
Qu     116511 E=     -404.3423214023 steps=  485 RMS= 0.88703E-03 Markov E=    -403.9896086     t=   469791.9
Qu     116512 E=     -399.2180506191 steps=  513 RMS= 0.95371E-03 Markov E=    -404.3423214     t=   469793.7
Qu     116513 E=     -401.9516983493 steps=  572 RMS= 0.97574E-03 Markov E=    -404.3423214     t=   469795.9
Qu     116514 E=     -369.4538966978 steps=  875 RMS= 0.93874E-03 Markov E=    -404.3423214     t=   469799.7
Qu     116515 E=     -404.3422838578 steps=  541 RMS= 0.73074E-03 Markov E=    -404.3423214     t=   469801.7
Qu     116516 E=     -390.7308815201 steps=  559 RMS= 0.70970E-03 Markov E=    -404.3422839     t=   469803.8
Qu     116517 E=     -384.3219654883 steps= 1065 RMS= 0.86067E-03 Markov E=    -404.3422839     t=   469808.7
Qu     116518 E=     -380.1289995766 steps=  503 RMS= 0.98370E-03 Markov E=    -404.3422839     t=   469810.4
Qu     116519 E=     -404.3422789052 steps=  358 RMS= 0.96831E-03 Markov E=    -404.3422839     t=   469811.5
Qu     116520 E=     -404.3422793870 steps=  336 RMS= 0.99641E-03 Markov E=    -404.3422789     t=   469812.5
Qu     116521 E=     -402.1122234911 steps=  685 RMS= 0.67025E-03 Markov E=    -404.3422794     t=   469815.2
Qu     116522 E=     -395.3332734030 steps=  513 RMS= 0.98955E-03 Markov E=    -404.3422794     t=   469817.0
WARNING - Quench  116523  did not converge
Qu     116523 E=  1625140.7621885170 steps=10000 RMS=  3.6176     Markov E=    -404.3422794     t=   469871.5
Qu     116524 E=     -401.2830858576 steps=  410 RMS= 0.79366E-03 Markov E=    -404.3422794     t=   469872.8
Qu     116525 E=     -405.4680345201 steps=  446 RMS= 0.99548E-03 Markov E=    -404.3422794     t=   469874.3
Qu     116526 E=     -393.1007541635 steps=  575 RMS= 0.91556E-03 Markov E=    -405.4680345     t=   469876.4
Qu     116527 E=     -389.3551535816 steps=  570 RMS= 0.89685E-03 Markov E=    -405.4680345     t=   469878.5
WARNING - Quench  116528  did not converge
Qu     116528 E=  1063984.6445613530 steps=10000 RMS=  2.4941     Markov E=    -405.4680345     t=   469934.3
Qu     116529 E=     -404.4058975897 steps=  342 RMS= 0.76050E-03 Markov E=    -405.4680345     t=   469935.3
Qu     116530 E=     -404.3423009250 steps=  730 RMS= 0.83126E-03 Markov E=    -405.4680345     t=   469938.3
Qu     116531 E=     -381.5170766877 steps=  700 RMS= 0.91307E-03 Markov E=    -404.3423009     t=   469941.0
Qu     116532 E=     -404.3422989917 steps=  350 RMS= 0.68180E-03 Markov E=    -404.3423009     t=   469942.0
Qu     116533 E=     -392.8732673153 steps=  613 RMS= 0.85778E-03 Markov E=    -404.3422990     t=   469944.2
WARNING - Quench  116534  did not converge
Qu     116534 E=   966881.8744506600 steps=10000 RMS= 0.75545     Markov E=    -404.3422990     t=   470000.4
Qu     116535 E=     -383.9024517824 steps=  693 RMS= 0.90074E-03 Markov E=    -404.3422990     t=   470003.1
Qu     116536 E=     -404.3422406098 steps=  321 RMS= 0.99728E-03 Markov E=    -404.3422990     t=   470004.0
Qu     116537 E=     3304.4403027982 steps=  720 RMS= 0.82158E-03 Markov E=    -404.3422406     t=   470006.9
Qu     116538 E=     -405.4680355468 steps=  412 RMS= 0.87286E-03 Markov E=    -404.3422406     t=   470008.2
Qu     116539 E=     -405.4680162096 steps=  376 RMS= 0.99679E-03 Markov E=    -405.4680355     t=   470009.3
Qu     116540 E=     -402.4842658560 steps=  571 RMS= 0.91028E-03 Markov E=    -405.4680162     t=   470011.4
Qu     116541 E=     -405.4680106796 steps=  404 RMS= 0.82186E-03 Markov E=    -405.4680162     t=   470012.7
Qu     116542 E=     -401.4856078783 steps=  419 RMS= 0.86694E-03 Markov E=    -405.4680107     t=   470014.0
Qu     116543 E=     -402.0318147105 steps=  461 RMS= 0.92291E-03 Markov E=    -405.4680107     t=   470015.5
Qu     116544 E=     -400.8839247405 steps=  831 RMS= 0.84562E-03 Markov E=    -405.4680107     t=   470019.0
Qu     116545 E=     -403.9650210397 steps=  668 RMS= 0.97124E-03 Markov E=    -405.4680107     t=   470021.6
Qu     116546 E=     -400.5823583781 steps=  552 RMS= 0.87868E-03 Markov E=    -405.4680107     t=   470023.6
Qu     116547 E=     -383.1962693268 steps=  953 RMS= 0.90233E-03 Markov E=    -405.4680107     t=   470027.6
Qu     116548 E=     -404.3422798650 steps=  332 RMS= 0.97093E-03 Markov E=    -405.4680107     t=   470028.6
Qu     116549 E=     -389.2681245789 steps=  554 RMS= 0.97725E-03 Markov E=    -404.3422799     t=   470030.6
Qu     116550 E=     -400.5275749322 steps=  463 RMS= 0.97470E-03 Markov E=    -404.3422799     t=   470032.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     116551 E=     -387.7066108256 steps=  671 RMS= 0.82626E-03 Markov E=    -404.3422799     t=   470034.8
Qu     116552 E=     -402.4932785025 steps=  332 RMS= 0.85793E-03 Markov E=    -404.3422799     t=   470035.7
Qu     116553 E=     -400.7481066902 steps=  715 RMS= 0.94183E-03 Markov E=    -404.3422799     t=   470038.6
Qu     116554 E=     -404.3422924622 steps=  619 RMS= 0.87251E-03 Markov E=    -404.3422799     t=   470041.0
Qu     116555 E=     -401.9245548326 steps=  656 RMS= 0.90915E-03 Markov E=    -404.3422925     t=   470043.6
Qu     116556 E=     -399.5182513468 steps=  564 RMS= 0.99728E-03 Markov E=    -401.9245548     t=   470045.7
Qu     116557 E=     -397.7766013463 steps=  520 RMS= 0.94699E-03 Markov E=    -401.9245548     t=   470047.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116558  did not converge
Qu     116558 E=  1067751.9088902270 steps= 5371 RMS= 0.53258E-01 Markov E=    -401.9245548     t=   470077.8
Qu     116559 E=     -402.0955769093 steps=  764 RMS= 0.82847E-03 Markov E=    -401.9245548     t=   470081.1
Qu     116560 E=   163030.8259590556 steps= 4461 RMS= 0.82251E-03 Markov E=    -402.0955769     t=   470105.8
Qu     116561 E=     -399.8692326218 steps=  764 RMS= 0.84512E-03 Markov E=    -402.0955769     t=   470109.0
Qu     116562 E=     -396.5110230827 steps=  483 RMS= 0.98143E-03 Markov E=    -402.0955769     t=   470110.6
Qu     116563 E=     -397.1205868560 steps=  777 RMS= 0.83998E-03 Markov E=    -402.0955769     t=   470113.9
Qu     116564 E=     -402.0955583882 steps=  424 RMS= 0.86652E-03 Markov E=    -402.0955769     t=   470115.2
Qu     116565 E=     -391.9389163463 steps=  616 RMS= 0.98608E-03 Markov E=    -402.0955584     t=   470117.6
Qu     116566 E=     -387.7635214705 steps=  686 RMS= 0.93863E-03 Markov E=    -402.0955584     t=   470120.3
Qu     116567 E=     -397.9698086078 steps=  842 RMS= 0.74228E-03 Markov E=    -402.0955584     t=   470123.9
Qu     116568 E=     -400.4162240651 steps=  502 RMS= 0.82647E-03 Markov E=    -402.0955584     t=   470125.6
Qu     116569 E=     -400.4162333475 steps=  526 RMS= 0.81920E-03 Markov E=    -400.4162241     t=   470127.5
Qu     116570 E=     -398.4176760733 steps=  548 RMS= 0.95231E-03 Markov E=    -400.4162333     t=   470129.5
Qu     116571 E=     -400.4162310420 steps=  430 RMS= 0.85043E-03 Markov E=    -400.4162333     t=   470130.8
Qu     116572 E=     -396.4085383426 steps=  628 RMS= 0.69794E-03 Markov E=    -400.4162310     t=   470133.3
Qu     116573 E=     -385.3899308953 steps=  748 RMS= 0.91332E-03 Markov E=    -400.4162310     t=   470136.2
Qu     116574 E=     -392.4840189703 steps=  581 RMS= 0.91874E-03 Markov E=    -400.4162310     t=   470138.4
Qu     116575 E=     -400.4161974588 steps=  393 RMS= 0.87247E-03 Markov E=    -400.4162310     t=   470139.6
Qu     116576 E=     -400.2265243920 steps=  578 RMS= 0.98096E-03 Markov E=    -400.4161975     t=   470141.7
Qu     116577 E=     -402.7936522570 steps=  486 RMS= 0.91904E-03 Markov E=    -400.2265244     t=   470143.4
Qu     116578 E=     -383.9016026899 steps=  894 RMS= 0.58099E-03 Markov E=    -402.7936523     t=   470147.1
Qu     116579 E=     -403.5860399831 steps=  438 RMS= 0.94506E-03 Markov E=    -402.7936523     t=   470148.5
Qu     116580 E=     -382.3969992412 steps=  754 RMS= 0.95172E-03 Markov E=    -403.5860400     t=   470151.6
Qu     116581 E=     -403.5860398718 steps=  441 RMS= 0.82698E-03 Markov E=    -403.5860400     t=   470153.0
Qu     116582 E=     -400.9278089243 steps=  714 RMS= 0.98630E-03 Markov E=    -403.5860399     t=   470155.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116583  did not converge
Qu     116583 E=   403707.8524122948 steps= 7864 RMS= 0.74133E-02 Markov E=    -403.5860399     t=   470199.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116584  did not converge
Qu     116584 E=   558209.7122146514 steps= 8523 RMS= 0.30063E-02 Markov E=    -403.5860399     t=   470247.1
Qu     116585 E=     -400.9485375229 steps=  424 RMS= 0.84349E-03 Markov E=    -403.5860399     t=   470248.5
Qu     116586 E=     -399.7238033469 steps=  722 RMS= 0.71476E-03 Markov E=    -403.5860399     t=   470251.5
Qu     116587 E=     -398.1040648967 steps=  540 RMS= 0.92570E-03 Markov E=    -403.5860399     t=   470253.5
Qu     116588 E=     -403.5860163810 steps=  366 RMS= 0.94282E-03 Markov E=    -403.5860399     t=   470254.6
Qu     116589 E=     -395.8144225130 steps=  415 RMS= 0.99551E-03 Markov E=    -403.5860164     t=   470255.9
Qu     116590 E=     -403.5860453327 steps=  430 RMS= 0.80178E-03 Markov E=    -403.5860164     t=   470257.3
Qu     116591 E=     -397.8782022973 steps=  414 RMS= 0.89742E-03 Markov E=    -403.5860453     t=   470258.6
Qu     116592 E=     -403.5860435410 steps=  435 RMS= 0.88894E-03 Markov E=    -403.5860453     t=   470260.0
Qu     116593 E=     -392.9687102576 steps=  431 RMS= 0.86111E-03 Markov E=    -403.5860435     t=   470261.4
Qu     116594 E=     -403.5860375829 steps=  405 RMS= 0.98161E-03 Markov E=    -403.5860435     t=   470262.6
Qu     116595 E=     -392.4328551828 steps=  738 RMS= 0.98217E-03 Markov E=    -403.5860376     t=   470265.7
Qu     116596 E=     -386.6535926600 steps=  592 RMS= 0.86590E-03 Markov E=    -403.5860376     t=   470267.9
Qu     116597 E=     -388.0288246484 steps=  778 RMS= 0.88203E-03 Markov E=    -403.5860376     t=   470271.2
Qu     116598 E=     -400.4361548536 steps=  392 RMS= 0.95503E-03 Markov E=    -403.5860376     t=   470272.4
Qu     116599 E=     -389.4774394647 steps=  473 RMS= 0.94592E-03 Markov E=    -403.5860376     t=   470274.0
Qu     116600 E=     -400.2265337891 steps=  612 RMS= 0.76575E-03 Markov E=    -403.5860376     t=   470276.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     116601 E=     -387.0355028066 steps=  706 RMS= 0.88342E-03 Markov E=    -403.5860376     t=   470279.3
Qu     116602 E=     -390.8964194245 steps=  864 RMS= 0.95527E-03 Markov E=    -403.5860376     t=   470283.0
Qu     116603 E=     -400.2265309026 steps=  554 RMS= 0.97864E-03 Markov E=    -403.5860376     t=   470285.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116604  did not converge
Qu     116604 E=   973093.4981824632 steps= 9509 RMS= 0.85582E-02 Markov E=    -403.5860376     t=   470338.5
WARNING - Quench  116605  did not converge
Qu     116605 E=  1063981.9196736150 steps=10000 RMS= 0.75646     Markov E=    -403.5860376     t=   470395.3
Qu     116606 E=     -368.3745962894 steps=  666 RMS= 0.90440E-03 Markov E=    -403.5860376     t=   470397.8
Qu     116607 E=     -397.3309662015 steps=  718 RMS= 0.95066E-03 Markov E=    -403.5860376     t=   470400.7
Qu     116608 E=     -400.2265309900 steps=  455 RMS= 0.75561E-03 Markov E=    -403.5860376     t=   470402.2
Qu     116609 E=     -403.3382070209 steps=  365 RMS= 0.78448E-03 Markov E=    -403.5860376     t=   470403.2
Qu     116610 E=     -385.5313131548 steps=  403 RMS= 0.95597E-03 Markov E=    -403.3382070     t=   470404.5
Qu     116611 E=     -374.1317533902 steps=  622 RMS= 0.95605E-03 Markov E=    -403.3382070     t=   470406.7
Qu     116612 E=     -398.4858230626 steps=  445 RMS= 0.95268E-03 Markov E=    -403.3382070     t=   470408.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116613  did not converge
Qu     116613 E=     -388.6090480510 steps=  991 RMS= 0.29457E-02 Markov E=    -403.3382070     t=   470412.7
Qu     116614 E=     -402.2863475110 steps=  458 RMS= 0.82220E-03 Markov E=    -403.3382070     t=   470414.3
Qu     116615 E=     -395.3238564580 steps=  447 RMS= 0.89563E-03 Markov E=    -403.3382070     t=   470415.7
Qu     116616 E=     -402.2863463685 steps=  409 RMS= 0.84999E-03 Markov E=    -403.3382070     t=   470417.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116617  did not converge
Qu     116617 E=   428283.6447676626 steps= 7304 RMS= 0.42509E-02 Markov E=    -402.2863464     t=   470457.2
Qu     116618 E=     -390.9048352858 steps=  432 RMS= 0.92086E-03 Markov E=    -402.2863464     t=   470458.5
Qu     116619 E=     -380.5990667763 steps=  935 RMS= 0.88270E-03 Markov E=    -402.2863464     t=   470462.6
Qu     116620 E=     -401.3606778985 steps=  406 RMS= 0.96540E-03 Markov E=    -402.2863464     t=   470463.9
Qu     116621 E=     -402.1746463809 steps=  355 RMS= 0.90696E-03 Markov E=    -401.3606779     t=   470464.9
Qu     116622 E=     -401.1130391210 steps=  424 RMS= 0.95657E-03 Markov E=    -402.1746464     t=   470466.3
Qu     116623 E=     -398.4050960257 steps=  453 RMS= 0.93961E-03 Markov E=    -402.1746464     t=   470467.7
Qu     116624 E=     -400.4999027521 steps=  388 RMS= 0.89152E-03 Markov E=    -402.1746464     t=   470468.9
Qu     116625 E=     -384.5512374790 steps= 1080 RMS= 0.78722E-03 Markov E=    -400.4999028     t=   470473.8
Qu     116626 E=     -385.2888798380 steps=  414 RMS= 0.99570E-03 Markov E=    -400.4999028     t=   470475.1
Qu     116627 E=     -395.2833037815 steps=  468 RMS= 0.82925E-03 Markov E=    -400.4999028     t=   470476.6
Qu     116628 E=     -400.5954528172 steps=  635 RMS= 0.86781E-03 Markov E=    -400.4999028     t=   470479.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116629  did not converge
Qu     116629 E=  1249583.7563446640 steps= 6473 RMS= 0.18749E-01 Markov E=    -400.5954528     t=   470515.2
Qu     116630 E=     -390.0411561893 steps=  473 RMS= 0.89221E-03 Markov E=    -400.5954528     t=   470516.8
Qu     116631 E=     -396.7892850640 steps=  497 RMS= 0.83308E-03 Markov E=    -400.5954528     t=   470518.5
Qu     116632 E=     -387.3393901901 steps=  839 RMS= 0.51367E-03 Markov E=    -400.5954528     t=   470522.1
Qu     116633 E=     -400.5954485155 steps=  320 RMS= 0.89443E-03 Markov E=    -400.5954528     t=   470523.1
Qu     116634 E=     -393.8141696407 steps=  466 RMS= 0.95183E-03 Markov E=    -400.5954485     t=   470524.6
Qu     116635 E=     -377.2895106065 steps=  508 RMS= 0.78825E-03 Markov E=    -400.5954485     t=   470526.3
Qu     116636 E=     -387.9983728134 steps=  888 RMS= 0.94121E-03 Markov E=    -400.5954485     t=   470530.1
Qu     116637 E=     -400.5954479329 steps=  256 RMS= 0.96001E-03 Markov E=    -400.5954485     t=   470530.7
Qu     116638 E=     -390.4601938899 steps=  501 RMS= 0.82480E-03 Markov E=    -400.5954479     t=   470532.5
Qu     116639 E=     -381.8805060855 steps=  726 RMS= 0.90031E-03 Markov E=    -400.5954479     t=   470535.4
Qu     116640 E=     -387.5689612125 steps=  793 RMS= 0.91846E-03 Markov E=    -400.5954479     t=   470538.7
Qu     116641 E=     -391.4145239550 steps=  482 RMS= 0.97056E-03 Markov E=    -400.5954479     t=   470540.3
Qu     116642 E=     -387.5191980392 steps=  653 RMS= 0.96212E-03 Markov E=    -400.5954479     t=   470542.8
Qu     116643 E=     -385.0858542831 steps=  686 RMS= 0.92169E-03 Markov E=    -400.5954479     t=   470545.5
Qu     116644 E=     -400.5954583293 steps=  308 RMS= 0.80269E-03 Markov E=    -400.5954479     t=   470546.3
Qu     116645 E=     -386.9148503511 steps=  743 RMS= 0.82291E-03 Markov E=    -400.5954583     t=   470549.4
Qu     116646 E=     -390.7313293021 steps=  629 RMS= 0.99591E-03 Markov E=    -400.5954583     t=   470551.8
Qu     116647 E=     -386.2374644543 steps= 1033 RMS= 0.71980E-03 Markov E=    -400.5954583     t=   470556.4
Qu     116648 E=     -397.5786296655 steps=  469 RMS= 0.81300E-03 Markov E=    -400.5954583     t=   470557.9
Qu     116649 E=     -381.0053804365 steps= 1020 RMS= 0.94769E-03 Markov E=    -400.5954583     t=   470562.4
Qu     116650 E=     -398.9415182941 steps=  517 RMS= 0.87092E-03 Markov E=    -400.5954583     t=   470564.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     116651 E=     -395.1083565943 steps=  640 RMS= 0.92839E-03 Markov E=    -400.5954583     t=   470566.8
Qu     116652 E=     -398.0192915982 steps=  442 RMS= 0.94220E-03 Markov E=    -400.5954583     t=   470568.2
Qu     116653 E=     -388.3991052551 steps=  623 RMS= 0.81397E-03 Markov E=    -400.5954583     t=   470570.6
Qu     116654 E=     -403.0645661329 steps=  721 RMS= 0.88897E-03 Markov E=    -400.5954583     t=   470573.7
WARNING - Quench  116655  did not converge
Qu     116655 E=  1250977.5313921910 steps=10000 RMS= 0.22034     Markov E=    -403.0645661     t=   470630.3
Qu     116656 E=     -401.8028414253 steps=  402 RMS= 0.95879E-03 Markov E=    -403.0645661     t=   470631.6
Qu     116657 E=     -401.8028421423 steps=  441 RMS= 0.83972E-03 Markov E=    -401.8028414     t=   470633.0
Qu     116658 E=     -398.4865510427 steps=  452 RMS= 0.88504E-03 Markov E=    -401.8028421     t=   470634.5
Qu     116659 E=     -399.6938309361 steps=  590 RMS= 0.78607E-03 Markov E=    -401.8028421     t=   470636.8
Qu     116660 E=     -397.9428260923 steps=  431 RMS= 0.97506E-03 Markov E=    -401.8028421     t=   470638.2
Qu     116661 E=     -398.0575974683 steps=  487 RMS= 0.86526E-03 Markov E=    -401.8028421     t=   470639.8
Qu     116662 E=     -398.3715306456 steps=  824 RMS= 0.92858E-03 Markov E=    -401.8028421     t=   470643.5
Qu     116663 E=     -404.7552182128 steps=  358 RMS= 0.85025E-03 Markov E=    -401.8028421     t=   470644.5
Qu     116664 E=     -400.8814745815 steps=  457 RMS= 0.60855E-03 Markov E=    -404.7552182     t=   470646.1
Qu     116665 E=     -371.9582031115 steps=  497 RMS= 0.99394E-03 Markov E=    -404.7552182     t=   470647.8
Qu     116666 E=     -392.1587419161 steps=  614 RMS= 0.95127E-03 Markov E=    -404.7552182     t=   470650.2
Qu     116667 E=     -400.8814759803 steps=  497 RMS= 0.95257E-03 Markov E=    -404.7552182     t=   470652.0
Qu     116668 E=     -401.8036747178 steps=  875 RMS= 0.76892E-03 Markov E=    -404.7552182     t=   470655.9
Qu     116669 E=     -398.1427338688 steps=  743 RMS= 0.85604E-03 Markov E=    -401.8036747     t=   470659.1
Qu     116670 E=     -401.8028426985 steps=  399 RMS= 0.96017E-03 Markov E=    -401.8036747     t=   470660.3
Qu     116671 E=     -390.6972896770 steps=  702 RMS= 0.75164E-03 Markov E=    -401.8028427     t=   470663.2
Qu     116672 E=     -377.5150852936 steps=  926 RMS= 0.85559E-03 Markov E=    -401.8028427     t=   470667.3
Qu     116673 E=     -391.7061543166 steps=  520 RMS= 0.91587E-03 Markov E=    -401.8028427     t=   470669.1
Qu     116674 E=     3265.4199507729 steps=  733 RMS= 0.96409E-03 Markov E=    -401.8028427     t=   470672.1
Qu     116675 E=     -397.9428677124 steps=  469 RMS= 0.98261E-03 Markov E=    -401.8028427     t=   470673.7
Qu     116676 E=     -401.8028469332 steps=  361 RMS= 0.86225E-03 Markov E=    -401.8028427     t=   470674.8
Qu     116677 E=     -399.8949620462 steps=  499 RMS= 0.88647E-03 Markov E=    -401.8028469     t=   470676.5
Qu     116678 E=     -383.6660481532 steps=  733 RMS= 0.81623E-03 Markov E=    -401.8028469     t=   470679.3
Qu     116679 E=     -404.3332577569 steps=  394 RMS= 0.88004E-03 Markov E=    -401.8028469     t=   470680.6
Qu     116680 E=     -385.6473218518 steps=  593 RMS= 0.87177E-03 Markov E=    -404.3332578     t=   470682.7
Qu     116681 E=     -402.6112292624 steps=  354 RMS= 0.96475E-03 Markov E=    -404.3332578     t=   470683.7
Qu     116682 E=     -371.9760157199 steps=  751 RMS= 0.97793E-03 Markov E=    -404.3332578     t=   470686.7
Qu     116683 E=     -404.3332546590 steps=  268 RMS= 0.97982E-03 Markov E=    -404.3332578     t=   470687.4
Qu     116684 E=     -388.0066996567 steps=  434 RMS= 0.80567E-03 Markov E=    -404.3332547     t=   470688.8
Qu     116685 E=     -385.6473265495 steps=  546 RMS= 0.72620E-03 Markov E=    -404.3332547     t=   470690.7
Qu     116686 E=     -397.4829926086 steps=  464 RMS= 0.87258E-03 Markov E=    -404.3332547     t=   470692.2
Qu     116687 E=     -389.5529719304 steps=  482 RMS= 0.85002E-03 Markov E=    -404.3332547     t=   470693.9
Qu     116688 E=     -400.8143195261 steps=  333 RMS= 0.85845E-03 Markov E=    -404.3332547     t=   470694.8
Qu     116689 E=     -404.3332547852 steps=  341 RMS= 0.86106E-03 Markov E=    -404.3332547     t=   470695.8
Qu     116690 E=     -385.9964284949 steps=  611 RMS= 0.58201E-03 Markov E=    -404.3332548     t=   470698.1
Qu     116691 E=     -398.0184765595 steps=  873 RMS= 0.80829E-03 Markov E=    -404.3332548     t=   470701.8
Qu     116692 E=     -399.0358062264 steps=  447 RMS= 0.88519E-03 Markov E=    -404.3332548     t=   470703.3
Qu     116693 E=     -393.3416783759 steps=  492 RMS= 0.91733E-03 Markov E=    -404.3332548     t=   470705.0
Qu     116694 E=     -399.0053006983 steps=  479 RMS= 0.83594E-03 Markov E=    -404.3332548     t=   470706.5
Qu     116695 E=     -383.3155823188 steps=  602 RMS= 0.67182E-03 Markov E=    -404.3332548     t=   470708.8
Qu     116696 E=     -390.1707958154 steps=  484 RMS= 0.97435E-03 Markov E=    -404.3332548     t=   470710.4
Qu     116697 E=     -389.6668173760 steps=  776 RMS= 0.95865E-03 Markov E=    -404.3332548     t=   470713.7
Qu     116698 E=     -387.9993800928 steps=  592 RMS= 0.87293E-03 Markov E=    -404.3332548     t=   470715.8
Qu     116699 E=     -370.9966740295 steps=  747 RMS= 0.95528E-03 Markov E=    -404.3332548     t=   470718.8
Qu     116700 E=     -400.8143017496 steps=  358 RMS= 0.88910E-03 Markov E=    -404.3332548     t=   470719.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     116701 E=     -401.1013489028 steps=  355 RMS= 0.88172E-03 Markov E=    -404.3332548     t=   470721.0
Qu     116702 E=     -402.8151307216 steps=  331 RMS= 0.87218E-03 Markov E=    -404.3332548     t=   470721.9
Qu     116703 E=     -402.7308696494 steps=  346 RMS= 0.94387E-03 Markov E=    -402.8151307     t=   470722.9
Qu     116704 E=     -387.6978820652 steps=  631 RMS= 0.91097E-03 Markov E=    -402.7308696     t=   470725.3
Qu     116705 E=     -402.8151369010 steps=  312 RMS= 0.94830E-03 Markov E=    -402.7308696     t=   470726.2
Qu     116706 E=     -400.3866711824 steps=  515 RMS= 0.90645E-03 Markov E=    -402.8151369     t=   470728.0
Qu     116707 E=     -387.2136618410 steps=  605 RMS= 0.83941E-03 Markov E=    -402.8151369     t=   470730.4
WARNING - Quench  116708  did not converge
Qu     116708 E=   557312.2150692762 steps=10000 RMS=  1.0337     Markov E=    -402.8151369     t=   470786.4
Qu     116709 E=     -402.8151343316 steps=  276 RMS= 0.92497E-03 Markov E=    -402.8151369     t=   470787.1
Qu     116710 E=     -383.3155737204 steps=  502 RMS= 0.82904E-03 Markov E=    -402.8151343     t=   470788.8
Qu     116711 E=     -372.1294801799 steps=  664 RMS= 0.98017E-03 Markov E=    -402.8151343     t=   470791.4
Qu     116712 E=     -401.1013631333 steps=  615 RMS= 0.97436E-03 Markov E=    -402.8151343     t=   470793.8
Qu     116713 E=     -400.3866388719 steps=  442 RMS= 0.97792E-03 Markov E=    -402.8151343     t=   470795.3
Qu     116714 E=     -371.1999910775 steps=  651 RMS= 0.96945E-03 Markov E=    -402.8151343     t=   470797.8
Qu     116715 E=     -396.3373203185 steps=  440 RMS= 0.82983E-03 Markov E=    -402.8151343     t=   470799.2
Qu     116716 E=     -402.8151338256 steps=  286 RMS= 0.84905E-03 Markov E=    -402.8151343     t=   470800.0
Qu     116717 E=     -404.3354538712 steps=  830 RMS= 0.99292E-03 Markov E=    -402.8151338     t=   470803.5
Qu     116718 E=     -393.3416641048 steps=  700 RMS= 0.95296E-03 Markov E=    -404.3354539     t=   470806.4
Qu     116719 E=     -402.7308487414 steps=  402 RMS= 0.88275E-03 Markov E=    -404.3354539     t=   470807.6
Qu     116720 E=     -404.3332541435 steps=  403 RMS= 0.81608E-03 Markov E=    -404.3354539     t=   470808.9
Qu     116721 E=     3316.3958234432 steps=  607 RMS= 0.93309E-03 Markov E=    -404.3332541     t=   470811.2
Qu     116722 E=     -404.3332454684 steps=  305 RMS= 0.89605E-03 Markov E=    -404.3332541     t=   470812.1
Qu     116723 E=     -402.7308228422 steps=  439 RMS= 0.86856E-03 Markov E=    -404.3332455     t=   470813.5
Qu     116724 E=     -401.0777166524 steps=  599 RMS= 0.79261E-03 Markov E=    -402.7308228     t=   470815.8
Qu     116725 E=     -401.1013321397 steps=  693 RMS= 0.90800E-03 Markov E=    -401.0777167     t=   470818.6
Qu     116726 E=     -401.0916460937 steps=  593 RMS= 0.99274E-03 Markov E=    -401.1013321     t=   470820.8
Qu     116727 E=     -400.8335039635 steps=  599 RMS= 0.95496E-03 Markov E=    -401.0916461     t=   470823.1
Qu     116728 E=     -401.1013621399 steps=  566 RMS= 0.85171E-03 Markov E=    -400.8335040     t=   470825.2
Qu     116729 E=     -401.1013548681 steps=  457 RMS= 0.87075E-03 Markov E=    -401.1013621     t=   470826.7
Qu     116730 E=     -400.5475160175 steps=  394 RMS= 0.97446E-03 Markov E=    -401.1013549     t=   470827.9
Qu     116731 E=     -400.5475131540 steps=  387 RMS= 0.89035E-03 Markov E=    -400.5475160     t=   470829.1
Qu     116732 E=     -399.7053078579 steps=  422 RMS= 0.68582E-03 Markov E=    -400.5475132     t=   470830.4
Qu     116733 E=     -372.4656369084 steps=  610 RMS= 0.91997E-03 Markov E=    -400.5475132     t=   470832.7
Qu     116734 E=     -392.5266787037 steps=  668 RMS= 0.75482E-03 Markov E=    -400.5475132     t=   470835.3
Qu     116735 E=     -396.7678086983 steps=  496 RMS= 0.96133E-03 Markov E=    -400.5475132     t=   470837.0
Qu     116736 E=     -390.2392000876 steps=  455 RMS= 0.93767E-03 Markov E=    -400.5475132     t=   470838.6
Qu     116737 E=     -400.5475103736 steps=  350 RMS= 0.99300E-03 Markov E=    -400.5475132     t=   470839.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116738  did not converge
Qu     116738 E=     2100.1238608920 steps=  992 RMS= 0.47604E-01 Markov E=    -400.5475104     t=   470844.3
WARNING - Quench  116739  did not converge
Qu     116739 E=  1341136.5732947010 steps=10000 RMS= 0.34470     Markov E=    -400.5475104     t=   470900.9
Qu     116740 E=     -400.5475112041 steps=  482 RMS= 0.94209E-03 Markov E=    -400.5475104     t=   470902.6
Qu     116741 E=     -400.5475185367 steps=  428 RMS= 0.96877E-03 Markov E=    -400.5475112     t=   470903.9
Qu     116742 E=     -390.3660400366 steps=  404 RMS= 0.97239E-03 Markov E=    -400.5475185     t=   470905.1
Qu     116743 E=     -398.0096958801 steps=  652 RMS= 0.68017E-03 Markov E=    -400.5475185     t=   470907.7
Qu     116744 E=     -399.6769522361 steps=  405 RMS= 0.96281E-03 Markov E=    -400.5475185     t=   470909.0
Qu     116745 E=     -399.6612471363 steps=  479 RMS= 0.85515E-03 Markov E=    -399.6769522     t=   470910.6
Qu     116746 E=     -368.5223084197 steps= 1199 RMS= 0.58132E-03 Markov E=    -399.6612471     t=   470916.0
Qu     116747 E=     -399.6612502774 steps=  440 RMS= 0.99210E-03 Markov E=    -399.6612471     t=   470917.4
Qu     116748 E=     -399.6612675154 steps=  428 RMS= 0.91932E-03 Markov E=    -399.6612503     t=   470918.8
Qu     116749 E=     -399.6612571149 steps=  464 RMS= 0.90954E-03 Markov E=    -399.6612675     t=   470920.3
Qu     116750 E=     -400.7152221564 steps=  361 RMS= 0.99187E-03 Markov E=    -399.6612571     t=   470921.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     116751 E=     -397.8930647417 steps=  526 RMS= 0.99998E-03 Markov E=    -400.7152222     t=   470923.2
Qu     116752 E=     -398.8442832551 steps=  450 RMS= 0.90628E-03 Markov E=    -400.7152222     t=   470924.7
Qu     116753 E=     -388.0952068168 steps=  778 RMS= 0.79659E-03 Markov E=    -400.7152222     t=   470927.9
Qu     116754 E=     -396.4481770588 steps=  390 RMS= 0.91277E-03 Markov E=    -400.7152222     t=   470929.1
Qu     116755 E=     -400.7152195390 steps=  310 RMS= 0.93302E-03 Markov E=    -400.7152222     t=   470930.0
Qu     116756 E=     -387.1513004902 steps=  548 RMS= 0.91676E-03 Markov E=    -400.7152195     t=   470931.9
Qu     116757 E=     -400.7152088893 steps=  349 RMS= 0.99914E-03 Markov E=    -400.7152195     t=   470932.9
Qu     116758 E=     -389.0873128199 steps=  461 RMS= 0.83458E-03 Markov E=    -400.7152089     t=   470934.4
Qu     116759 E=     -400.7152425056 steps=  353 RMS= 0.95218E-03 Markov E=    -400.7152089     t=   470935.4
Qu     116760 E=     -401.2080130903 steps=  452 RMS= 0.95514E-03 Markov E=    -400.7152425     t=   470936.9
Qu     116761 E=     -398.8757742263 steps=  650 RMS= 0.84574E-03 Markov E=    -401.2080131     t=   470939.5
Qu     116762 E=     -392.7487545871 steps=  451 RMS= 0.95866E-03 Markov E=    -398.8757742     t=   470940.9
Qu     116763 E=     -391.9517944813 steps=  405 RMS= 0.76106E-03 Markov E=    -398.8757742     t=   470942.2
Qu     116764 E=     -396.1106939358 steps=  477 RMS= 0.88616E-03 Markov E=    -398.8757742     t=   470943.8
Qu     116765 E=     -399.6612394334 steps=  480 RMS= 0.98676E-03 Markov E=    -398.8757742     t=   470945.4
Qu     116766 E=     -399.6612570977 steps=  442 RMS= 0.91127E-03 Markov E=    -399.6612394     t=   470946.9
Qu     116767 E=     -390.7005070875 steps=  456 RMS= 0.93343E-03 Markov E=    -399.6612571     t=   470948.3
Qu     116768 E=     -395.8890783273 steps=  536 RMS= 0.91101E-03 Markov E=    -399.6612571     t=   470950.3
Qu     116769 E=     -356.7103608113 steps=  815 RMS= 0.95396E-03 Markov E=    -399.6612571     t=   470953.8
Qu     116770 E=     -398.8757766239 steps=  614 RMS= 0.78546E-03 Markov E=    -399.6612571     t=   470956.2
Qu     116771 E=     -387.5681600699 steps=  472 RMS= 0.85585E-03 Markov E=    -398.8757766     t=   470957.7
Qu     116772 E=     -399.6613687277 steps=  591 RMS= 0.92191E-03 Markov E=    -398.8757766     t=   470959.9
Qu     116773 E=     -399.6612522067 steps=  379 RMS= 0.94907E-03 Markov E=    -399.6613687     t=   470961.1
Qu     116774 E=     -399.6612298380 steps=  350 RMS= 0.90277E-03 Markov E=    -399.6612522     t=   470962.1
Qu     116775 E=     -399.6612269446 steps=  416 RMS= 0.92050E-03 Markov E=    -399.6612298     t=   470963.4
Qu     116776 E=     -382.3729037114 steps=  497 RMS= 0.97533E-03 Markov E=    -399.6612269     t=   470965.1
Qu     116777 E=     -399.6612324498 steps=  410 RMS= 0.78704E-03 Markov E=    -399.6612269     t=   470966.4
Qu     116778 E=     -402.2951655842 steps=  367 RMS= 0.86864E-03 Markov E=    -399.6612324     t=   470967.5
Qu     116779 E=     -402.2951472401 steps=  352 RMS= 0.76904E-03 Markov E=    -402.2951656     t=   470968.5
Qu     116780 E=     -399.6611926708 steps=  464 RMS= 0.98519E-03 Markov E=    -402.2951472     t=   470970.1
Qu     116781 E=     -402.2951673375 steps=  395 RMS= 0.98573E-03 Markov E=    -402.2951472     t=   470971.3
Qu     116782 E=     -402.2951670377 steps=  358 RMS= 0.98390E-03 Markov E=    -402.2951673     t=   470972.3
Qu     116783 E=     -389.8254722615 steps=  532 RMS= 0.88895E-03 Markov E=    -402.2951670     t=   470974.3
Qu     116784 E=     -393.3559704480 steps=  431 RMS= 0.98087E-03 Markov E=    -402.2951670     t=   470975.7
Qu     116785 E=     -402.2951662580 steps=  383 RMS= 0.75450E-03 Markov E=    -402.2951670     t=   470976.8
Qu     116786 E=     -395.0367472306 steps=  578 RMS= 0.94111E-03 Markov E=    -402.2951663     t=   470979.0
Qu     116787 E=     -402.2951418968 steps=  308 RMS= 0.91566E-03 Markov E=    -402.2951663     t=   470979.9
Qu     116788 E=     -398.8757161708 steps=  470 RMS= 0.95971E-03 Markov E=    -402.2951419     t=   470981.4
Qu     116789 E=     -401.6182388810 steps=  473 RMS= 0.90398E-03 Markov E=    -402.2951419     t=   470983.1
Qu     116790 E=     -400.1654415644 steps=  828 RMS= 0.89430E-03 Markov E=    -401.6182389     t=   470986.6
WARNING - Quench  116791  did not converge
Qu     116791 E=  1178436.3771896640 steps=10000 RMS= 0.39864     Markov E=    -401.6182389     t=   471042.4
Qu     116792 E=     -401.6182385764 steps=  363 RMS= 0.86829E-03 Markov E=    -401.6182389     t=   471043.5
Qu     116793 E=     -402.2381244276 steps=  531 RMS= 0.86501E-03 Markov E=    -401.6182386     t=   471045.4
Qu     116794 E=     -399.5196918812 steps=  514 RMS= 0.90703E-03 Markov E=    -402.2381244     t=   471047.2
Qu     116795 E=     -401.0783082758 steps=  814 RMS= 0.78826E-03 Markov E=    -402.2381244     t=   471050.5
Qu     116796 E=     -400.5297407504 steps=  413 RMS= 0.98858E-03 Markov E=    -402.2381244     t=   471051.8
Qu     116797 E=     -397.9465727286 steps=  510 RMS= 0.96272E-03 Markov E=    -402.2381244     t=   471053.6
Qu     116798 E=     -381.7535125195 steps=  663 RMS= 0.89832E-03 Markov E=    -402.2381244     t=   471056.1
Qu     116799 E=     -401.4249015802 steps=  493 RMS= 0.96348E-03 Markov E=    -402.2381244     t=   471057.8
Qu     116800 E=     -402.2381201579 steps=  972 RMS= 0.81755E-03 Markov E=    -401.4249016     t=   471062.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     116801 E=     -402.2381079328 steps=  403 RMS= 0.96823E-03 Markov E=    -402.2381202     t=   471063.4
Qu     116802 E=     -399.5196688241 steps=  548 RMS= 0.80914E-03 Markov E=    -402.2381079     t=   471065.4
Qu     116803 E=     -402.2381031962 steps=  341 RMS= 0.73360E-03 Markov E=    -402.2381079     t=   471066.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116804  did not converge
Qu     116804 E=     -385.4418364396 steps=  997 RMS= 0.48290     Markov E=    -402.2381032     t=   471070.6
Qu     116805 E=     -399.5196578081 steps=  414 RMS= 0.95777E-03 Markov E=    -402.2381032     t=   471071.9
Qu     116806 E=     -399.5196874362 steps=  439 RMS= 0.97774E-03 Markov E=    -402.2381032     t=   471073.3
Qu     116807 E=     -389.3624762320 steps=  659 RMS= 0.97281E-03 Markov E=    -402.2381032     t=   471075.7
WARNING - Quench  116808  did not converge
Qu     116808 E=  1063990.0166189500 steps=10000 RMS= 0.79076     Markov E=    -402.2381032     t=   471131.6
Qu     116809 E=     -400.1038605471 steps=  618 RMS= 0.85770E-03 Markov E=    -402.2381032     t=   471134.0
Qu     116810 E=     -381.8257957078 steps=  953 RMS= 0.90828E-03 Markov E=    -400.1038605     t=   471138.0
Qu     116811 E=     -385.0457736904 steps=  753 RMS= 0.99840E-03 Markov E=    -400.1038605     t=   471141.0
Qu     116812 E=     -402.2381949617 steps=  577 RMS= 0.92636E-03 Markov E=    -400.1038605     t=   471143.1
Qu     116813 E=     -400.8844413658 steps=  494 RMS= 0.83657E-03 Markov E=    -402.2381950     t=   471144.8
Qu     116814 E=     -402.2381295486 steps=  519 RMS= 0.95684E-03 Markov E=    -402.2381950     t=   471146.6
Qu     116815 E=     -402.2381110550 steps=  296 RMS= 0.93227E-03 Markov E=    -402.2381295     t=   471147.4
Qu     116816 E=     -402.2381290713 steps=  348 RMS= 0.68037E-03 Markov E=    -402.2381111     t=   471148.4
Qu     116817 E=     -402.2381198612 steps=  424 RMS= 0.81078E-03 Markov E=    -402.2381291     t=   471149.8
Qu     116818 E=     -376.7053146615 steps=  633 RMS= 0.91832E-03 Markov E=    -402.2381199     t=   471152.1
Qu     116819 E=     -399.5196902390 steps=  367 RMS= 0.90897E-03 Markov E=    -402.2381199     t=   471153.3
Qu     116820 E=     -402.2381201025 steps=  393 RMS= 0.82551E-03 Markov E=    -402.2381199     t=   471154.5
Qu     116821 E=     -399.5196839988 steps=  482 RMS= 0.85506E-03 Markov E=    -402.2381201     t=   471156.1
Qu     116822 E=     -399.5127081692 steps=  633 RMS= 0.97427E-03 Markov E=    -402.2381201     t=   471158.6
Qu     116823 E=     -399.5196960738 steps=  653 RMS= 0.78215E-03 Markov E=    -402.2381201     t=   471161.2
Qu     116824 E=     -389.7611966613 steps=  682 RMS= 0.91648E-03 Markov E=    -402.2381201     t=   471163.8
Qu     116825 E=     -388.8030915343 steps=  562 RMS= 0.90222E-03 Markov E=    -402.2381201     t=   471165.8
Qu     116826 E=     -398.6617432148 steps=  322 RMS= 0.96274E-03 Markov E=    -402.2381201     t=   471166.7
Qu     116827 E=     -402.2465007228 steps=  806 RMS= 0.62249E-03 Markov E=    -402.2381201     t=   471170.1
Qu     116828 E=     -382.3015243032 steps= 1415 RMS= 0.93542E-03 Markov E=    -402.2465007     t=   471176.6
Qu     116829 E=     -399.0685367947 steps=  717 RMS= 0.96367E-03 Markov E=    -402.2465007     t=   471179.5
Qu     116830 E=     -385.9946203460 steps=  603 RMS= 0.95025E-03 Markov E=    -402.2465007     t=   471181.7
Qu     116831 E=     -402.2381178512 steps=  386 RMS= 0.97112E-03 Markov E=    -402.2465007     t=   471182.9
Qu     116832 E=     -402.2381246566 steps=  419 RMS= 0.76109E-03 Markov E=    -402.2381179     t=   471184.2
Qu     116833 E=     -396.4161749151 steps=  377 RMS= 0.92238E-03 Markov E=    -402.2381247     t=   471185.3
Qu     116834 E=     -399.1901668064 steps=  655 RMS= 0.90121E-03 Markov E=    -402.2381247     t=   471187.9
Qu     116835 E=     -399.1073047926 steps=  438 RMS= 0.92396E-03 Markov E=    -402.2381247     t=   471189.2
Qu     116836 E=     -384.2556071756 steps=  712 RMS= 0.97913E-03 Markov E=    -402.2381247     t=   471192.0
Qu     116837 E=     -399.5229475264 steps=  533 RMS= 0.97740E-03 Markov E=    -402.2381247     t=   471193.9
Qu     116838 E=     -395.1684299526 steps=  356 RMS= 0.88761E-03 Markov E=    -402.2381247     t=   471194.9
Qu     116839 E=     -402.2381210105 steps=  346 RMS= 0.96332E-03 Markov E=    -402.2381247     t=   471195.9
Qu     116840 E=     -402.2380987638 steps=  380 RMS= 0.79136E-03 Markov E=    -402.2381210     t=   471197.1
Qu     116841 E=     -399.1073110271 steps=  475 RMS= 0.89416E-03 Markov E=    -402.2380988     t=   471198.7
Qu     116842 E=   428283.6210483785 steps= 7086 RMS= 0.82795E-03 Markov E=    -402.2380988     t=   471237.8
Qu     116843 E=     -399.6447731044 steps=  719 RMS= 0.97326E-03 Markov E=    -402.2380988     t=   471240.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116844  did not converge
Qu     116844 E=   604750.8356444276 steps= 6475 RMS= 0.12446E-01 Markov E=    -402.2380988     t=   471277.5
Qu     116845 E=     -380.7598641520 steps=  731 RMS= 0.83220E-03 Markov E=    -402.2380988     t=   471280.5
Qu     116846 E=     -402.9420808732 steps=  461 RMS= 0.99947E-03 Markov E=    -402.2380988     t=   471282.0
Qu     116847 E=     -402.9420761693 steps=  394 RMS= 0.90493E-03 Markov E=    -402.9420809     t=   471283.2
Qu     116848 E=     -393.0733159853 steps=  551 RMS= 0.81375E-03 Markov E=    -402.9420762     t=   471285.3
Qu     116849 E=     -380.9526768946 steps=  471 RMS= 0.94341E-03 Markov E=    -402.9420762     t=   471286.8
Qu     116850 E=     -378.1717338581 steps=  721 RMS= 0.99691E-03 Markov E=    -402.9420762     t=   471289.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     116851 E=     -384.7779691556 steps=  572 RMS= 0.86489E-03 Markov E=    -402.9420762     t=   471291.9
Qu     116852 E=     -381.1214818187 steps=  821 RMS= 0.86076E-03 Markov E=    -402.9420762     t=   471295.3
Qu     116853 E=     -375.1257666886 steps=  794 RMS= 0.96027E-03 Markov E=    -402.9420762     t=   471298.5
Qu     116854 E=     -387.3159163884 steps=  613 RMS= 0.99105E-03 Markov E=    -402.9420762     t=   471300.9
Qu     116855 E=     -400.4877016662 steps=  405 RMS= 0.98575E-03 Markov E=    -402.9420762     t=   471302.1
WARNING - Quench  116856  did not converge
Qu     116856 E=   554350.2597711708 steps=10000 RMS= 0.31943     Markov E=    -402.9420762     t=   471356.7
Qu     116857 E=     -402.9420801391 steps=  467 RMS= 0.85259E-03 Markov E=    -402.9420762     t=   471358.3
Qu     116858 E=     -402.9421382982 steps=  675 RMS= 0.99118E-03 Markov E=    -402.9420801     t=   471361.1
Qu     116859 E=     -403.1008735101 steps=  631 RMS= 0.78098E-03 Markov E=    -402.9421383     t=   471363.6
Qu     116860 E=     -399.8470929865 steps=  776 RMS= 0.92776E-03 Markov E=    -403.1008735     t=   471366.9
Qu     116861 E=     -397.9588895700 steps=  663 RMS= 0.89623E-03 Markov E=    -403.1008735     t=   471369.6
Qu     116862 E=     -397.3555753672 steps=  533 RMS= 0.88505E-03 Markov E=    -403.1008735     t=   471371.5
Qu     116863 E=     -403.7147343269 steps=  330 RMS= 0.95151E-03 Markov E=    -403.1008735     t=   471372.4
Qu     116864 E=     -403.7147451648 steps=  386 RMS= 0.82531E-03 Markov E=    -403.7147343     t=   471373.6
Qu     116865 E=     -394.1230300262 steps=  705 RMS= 0.87827E-03 Markov E=    -403.7147452     t=   471376.5
Qu     116866 E=     -395.2325221687 steps=  470 RMS= 0.79555E-03 Markov E=    -403.7147452     t=   471378.2
Qu     116867 E=     -397.3682613244 steps=  454 RMS= 0.83832E-03 Markov E=    -403.7147452     t=   471379.7
Qu     116868 E=     2990.8582616101 steps=  715 RMS= 0.65658E-03 Markov E=    -403.7147452     t=   471382.6
Qu     116869 E=     -391.7644066107 steps=  475 RMS= 0.94071E-03 Markov E=    -403.7147452     t=   471384.2
Qu     116870 E=     -403.7147445731 steps=  399 RMS= 0.99886E-03 Markov E=    -403.7147452     t=   471385.4
Qu     116871 E=     -381.7070471912 steps=  738 RMS= 0.62921E-03 Markov E=    -403.7147446     t=   471388.5
Qu     116872 E=     2942.1325260630 steps=  482 RMS= 0.92254E-03 Markov E=    -403.7147446     t=   471390.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116873  did not converge
Qu     116873 E=  1067750.8493300040 steps= 5790 RMS= 0.15140E-01 Markov E=    -403.7147446     t=   471422.6
Qu     116874 E=     -394.0048468973 steps=  452 RMS= 0.92486E-03 Markov E=    -403.7147446     t=   471424.1
Qu     116875 E=     2995.8591398739 steps=  689 RMS= 0.90654E-03 Markov E=    -403.7147446     t=   471426.8
Qu     116876 E=     -403.7147449966 steps=  447 RMS= 0.78280E-03 Markov E=    -403.7147446     t=   471428.2
Qu     116877 E=     -397.3788126987 steps=  646 RMS= 0.99486E-03 Markov E=    -403.7147450     t=   471430.8
Qu     116878 E=     -403.7147199674 steps=  419 RMS= 0.93635E-03 Markov E=    -403.7147450     t=   471432.1
Qu     116879 E=     -403.0996064835 steps=  476 RMS= 0.82220E-03 Markov E=    -403.7147200     t=   471433.7
Qu     116880 E=     -392.7940291072 steps=  634 RMS= 0.90207E-03 Markov E=    -403.0996065     t=   471436.1
Qu     116881 E=     -387.5034294499 steps=  804 RMS= 0.96069E-03 Markov E=    -403.0996065     t=   471439.5
Qu     116882 E=     -383.1583246359 steps= 1050 RMS= 0.67775E-03 Markov E=    -403.0996065     t=   471444.2
Qu     116883 E=     -401.9350997599 steps=  308 RMS= 0.85535E-03 Markov E=    -403.0996065     t=   471445.1
Qu     116884 E=     -398.8374853479 steps=  612 RMS= 0.85208E-03 Markov E=    -401.9350998     t=   471447.4
Qu     116885 E=     -376.8981406118 steps=  690 RMS= 0.95328E-03 Markov E=    -398.8374853     t=   471450.1
Qu     116886 E=   148684.3088467770 steps= 5505 RMS= 0.82302E-03 Markov E=    -398.8374853     t=   471480.1
WARNING - Quench  116887  did not converge
Qu     116887 E=  1008011.8025994140 steps=10000 RMS=  4.1393     Markov E=    -398.8374853     t=   471536.3
Qu     116888 E=     -389.0284660022 steps=  619 RMS= 0.98467E-03 Markov E=    -398.8374853     t=   471538.6
Qu     116889 E=     -398.8374724583 steps=  484 RMS= 0.89436E-03 Markov E=    -398.8374853     t=   471540.3
Qu     116890 E=     -398.8374731659 steps=  453 RMS= 0.74903E-03 Markov E=    -398.8374725     t=   471541.8
Qu     116891 E=     -392.4434376270 steps=  710 RMS= 0.91387E-03 Markov E=    -398.8374732     t=   471544.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116892  did not converge
Qu     116892 E=   973099.8928447835 steps= 8997 RMS= 0.88955E-01 Markov E=    -398.8374732     t=   471595.9
Qu     116893 E=     -401.6552704800 steps=  383 RMS= 0.95726E-03 Markov E=    -398.8374732     t=   471597.0
WARNING - Quench  116894  did not converge
Qu     116894 E=  1178437.1499711060 steps=10000 RMS=  2.3610     Markov E=    -401.6552705     t=   471653.6
Qu     116895 E=     -390.2600895239 steps=  458 RMS= 0.84332E-03 Markov E=    -401.6552705     t=   471655.1
WARNING - Quench  116896  did not converge
Qu     116896 E=   939555.7072835919 steps=10000 RMS= 0.17724     Markov E=    -401.6552705     t=   471710.7
Qu     116897 E=     -390.9763311553 steps=  769 RMS= 0.76807E-03 Markov E=    -401.6552705     t=   471713.9
Qu     116898 E=     -382.5131220255 steps=  693 RMS= 0.95607E-03 Markov E=    -401.6552705     t=   471716.6
Qu     116899 E=     -401.4773111992 steps=  467 RMS= 0.93146E-03 Markov E=    -401.6552705     t=   471718.2
Qu     116900 E=     -384.7820545636 steps=  870 RMS= 0.69805E-03 Markov E=    -401.4773112     t=   471721.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     116901 E=     -401.4771821162 steps=  379 RMS= 0.98130E-03 Markov E=    -401.4773112     t=   471723.1
Qu     116902 E=     -393.0805351797 steps=  589 RMS= 0.69815E-03 Markov E=    -401.4771821     t=   471725.3
Qu     116903 E=     -399.2242088013 steps=  509 RMS= 0.97656E-03 Markov E=    -401.4771821     t=   471727.1
Qu     116904 E=     -394.9245043322 steps=  409 RMS= 0.95540E-03 Markov E=    -399.2242088     t=   471728.4
Qu     116905 E=     -394.7254393154 steps=  518 RMS= 0.98369E-03 Markov E=    -399.2242088     t=   471730.2
Qu     116906 E=     -380.5179736245 steps=  751 RMS= 0.89082E-03 Markov E=    -399.2242088     t=   471733.4
Qu     116907 E=     -380.0763911651 steps=  699 RMS= 0.87478E-03 Markov E=    -399.2242088     t=   471736.1
Qu     116908 E=     -401.4771919042 steps=  360 RMS= 0.98315E-03 Markov E=    -399.2242088     t=   471737.2
Qu     116909 E=     -401.4771975602 steps=  325 RMS= 0.89043E-03 Markov E=    -401.4771919     t=   471738.2
Qu     116910 E=     -366.9983040930 steps=  523 RMS= 0.96810E-03 Markov E=    -401.4771976     t=   471740.0
Qu     116911 E=     -397.9885490620 steps=  420 RMS= 0.83818E-03 Markov E=    -401.4771976     t=   471741.3
WARNING - Quench  116912  did not converge
Qu     116912 E=  2006474.8362083910 steps=10000 RMS=  1.5575     Markov E=    -401.4771976     t=   471798.1
Qu     116913 E=     -402.5091393184 steps=  511 RMS= 0.85423E-03 Markov E=    -401.4771976     t=   471799.9
Qu     116914 E=     -396.1670506441 steps=  638 RMS= 0.95159E-03 Markov E=    -402.5091393     t=   471802.3
Qu     116915 E=     -402.5091157808 steps=  697 RMS= 0.95648E-03 Markov E=    -402.5091393     t=   471805.2
Qu     116916 E=     -386.5594952597 steps=  827 RMS= 0.83656E-03 Markov E=    -402.5091158     t=   471808.6
Qu     116917 E=     -377.7729210224 steps=  734 RMS= 0.90359E-03 Markov E=    -402.5091158     t=   471811.5
Qu     116918 E=     -399.8029729576 steps=  457 RMS= 0.99865E-03 Markov E=    -402.5091158     t=   471813.0
Qu     116919 E=     -381.8515537006 steps=  722 RMS= 0.88369E-03 Markov E=    -399.8029730     t=   471815.9
Qu     116920 E=     -402.9033865333 steps=  872 RMS= 0.61282E-03 Markov E=    -399.8029730     t=   471819.6
Qu     116921 E=     -387.9170677468 steps=  589 RMS= 0.89808E-03 Markov E=    -402.9033865     t=   471821.8
Qu     116922 E=     -393.8692299892 steps=  431 RMS= 0.98095E-03 Markov E=    -402.9033865     t=   471823.1
WARNING - Quench  116923  did not converge
Qu     116923 E=  1026320.0916029930 steps=10000 RMS= 0.71872     Markov E=    -402.9033865     t=   471879.8
Qu     116924 E=     -391.0324727397 steps=  607 RMS= 0.98420E-03 Markov E=    -402.9033865     t=   471882.0
Qu     116925 E=     -397.8395384982 steps=  717 RMS= 0.91347E-03 Markov E=    -402.9033865     t=   471884.9
Qu     116926 E=     -402.9356081429 steps=  376 RMS= 0.95766E-03 Markov E=    -402.9033865     t=   471886.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  116927  did not converge
Qu     116927 E=   415734.7690678286 steps= 6701 RMS= 0.68561E-02 Markov E=    -402.9356081     t=   471923.3
Qu     116928 E=     -403.8259692349 steps=  670 RMS= 0.79148E-03 Markov E=    -402.9356081     t=   471926.0
Qu     116929 E=     -398.2029328829 steps=  481 RMS= 0.87762E-03 Markov E=    -403.8259692     t=   471927.6
Qu     116930 E=     -387.6537786076 steps=  547 RMS= 0.82621E-03 Markov E=    -403.8259692     t=   471929.6
Qu     116931 E=     -403.8257549046 steps=  555 RMS= 0.88636E-03 Markov E=    -403.8259692     t=   471931.7
Qu     116932 E=     -399.0879533452 steps=  405 RMS= 0.81366E-03 Markov E=    -403.8257549     t=   471933.0
Qu     116933 E=     -403.8257085041 steps=  364 RMS= 0.82975E-03 Markov E=    -403.8257549     t=   471934.1
Qu     116934 E=     -403.8257542815 steps=  537 RMS= 0.95612E-03 Markov E=    -403.8257085     t=   471936.0
Qu     116935 E=     -379.2419755401 steps=  843 RMS= 0.79423E-03 Markov E=    -403.8257543     t=   471939.5
Qu     116936 E=     -403.8257595859 steps=  380 RMS= 0.97174E-03 Markov E=    -403.8257543     t=   471940.6
Qu     116937 E=     -403.7429811631 steps=  653 RMS= 0.70981E-03 Markov E=    -403.8257596     t=   471943.2
Qu     116938 E=     -403.8257574212 steps=  372 RMS= 0.78447E-03 Markov E=    -403.7429812     t=   471944.3
Qu     116939 E=     -403.7422756652 steps=  317 RMS= 0.97807E-03 Markov E=    -403.8257574     t=   471945.2
Qu     116940 E=     -394.5920507883 steps=  416 RMS= 0.86841E-03 Markov E=    -403.7422757     t=   471946.5
Qu     116941 E=     -403.8257509662 steps=  420 RMS= 0.92430E-03 Markov E=    -403.7422757     t=   471947.8
Qu     116942 E=     -402.3209136916 steps=  352 RMS= 0.92362E-03 Markov E=    -403.8257510     t=   471948.8
Qu     116943 E=     -402.3911291672 steps=  429 RMS= 0.69760E-03 Markov E=    -402.3209137     t=   471950.2
Qu     116944 E=     -402.3911039784 steps=  355 RMS= 0.80287E-03 Markov E=    -402.3911292     t=   471951.2
Qu     116945 E=     -369.4326770691 steps=  606 RMS= 0.64850E-03 Markov E=    -402.3911040     t=   471953.5
Qu     116946 E=     -398.2029553612 steps=  456 RMS= 0.77190E-03 Markov E=    -402.3911040     t=   471955.0
WARNING - Quench  116947  did not converge
Qu     116947 E=   574020.1047925568 steps=10000 RMS= 0.20115     Markov E=    -402.3911040     t=   472010.9
Qu     116948 E=     -402.6100935162 steps=  400 RMS= 0.73616E-03 Markov E=    -402.3911040     t=   472012.2
Qu     116949 E=     -395.1002081061 steps=  440 RMS= 0.96960E-03 Markov E=    -402.6100935     t=   472013.6
Qu     116950 E=     -402.6100885239 steps=  359 RMS= 0.99769E-03 Markov E=    -402.6100935     t=   472014.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     116951 E=     -399.5945174731 steps=  648 RMS= 0.95785E-03 Markov E=    -402.6100885     t=   472017.2
Qu     116952 E=     -393.8561991329 steps=  526 RMS= 0.87054E-03 Markov E=    -399.5945175     t=   472019.0
Qu     116953 E=     -403.7422466585 steps=  750 RMS= 0.93199E-03 Markov E=    -399.5945175     t=   472022.2
Qu     116954 E=     -401.3779497268 steps=  482 RMS= 0.91090E-03 Markov E=    -403.7422467     t=   472023.8
Qu     116955 E=     -394.6142444421 steps= 1130 RMS= 0.77385E-03 Markov E=    -403.7422467     t=   472028.9
Qu     116956 E=     -402.3916961595 steps=  595 RMS= 0.95512E-03 Markov E=    -403.7422467     t=   472031.1
Qu     116957 E=     -403.8257446866 steps=  618 RMS= 0.97158E-03 Markov E=    -402.3916962     t=   472033.6
Qu     116958 E=     -403.8257454984 steps=  295 RMS= 0.87909E-03 Markov E=    -403.8257447     t=   472034.4
Qu     116959 E=     -403.8257319260 steps=  452 RMS= 0.89818E-03 Markov E=    -403.8257455     t=   472035.8
Qu     116960 E=     -390.2779252309 steps=  784 RMS= 0.98303E-03 Markov E=    -403.8257319     t=   472039.0
Qu     116961 E=     -393.0628118258 steps=  562 RMS= 0.82913E-03 Markov E=    -403.8257319     t=   472041.0
Qu     116962 E=     -389.4670870391 steps=  875 RMS= 0.96573E-03 Markov E=    -403.8257319     t=   472044.7
Qu     116963 E=     -403.8257180538 steps=  371 RMS= 0.91372E-03 Markov E=    -403.8257319     t=   472045.8
Qu     116964 E=     -400.8579234549 steps=  586 RMS= 0.81352E-03 Markov E=    -403.8257181     t=   472048.0
Qu     116965 E=     -397.8942511839 steps=  431 RMS= 0.96881E-03 Markov E=    -403.8257181     t=   472049.4
Qu     116966 E=     -393.6523982296 steps=  520 RMS= 0.96155E-03 Markov E=    -403.8257181     t=   472051.3
Qu     116967 E=     -403.8257425835 steps=  518 RMS= 0.62535E-03 Markov E=    -403.8257181     t=   472053.2
Qu     116968 E=     -391.9609962118 steps=  799 RMS= 0.83584E-03 Markov E=    -403.8257426     t=   472056.5
Qu     116969 E=     -390.7847621298 steps=  648 RMS= 0.99904E-03 Markov E=    -403.8257426     t=   472058.9
Qu     116970 E=     -400.3848391318 steps=  435 RMS= 0.84932E-03 Markov E=    -403.8257426     t=   472060.3
Qu     116971 E=     -403.8257401584 steps=  505 RMS= 0.97205E-03 Markov E=    -403.8257426     t=   472062.0
Qu     116972 E=     -393.4249581889 steps=  619 RMS= 0.95348E-03 Markov E=    -403.8257402     t=   472064.4
Qu     116973 E=     -393.7820444591 steps=  500 RMS= 0.96531E-03 Markov E=    -403.8257402     t=   472066.1
Qu     116974 E=     -403.7423165572 steps=  352 RMS= 0.93751E-03 Markov E=    -403.8257402     t=   472067.1
Qu     116975 E=     -401.3779499447 steps=  494 RMS= 0.84906E-03 Markov E=    -403.7423166     t=   472068.8
Qu     116976 E=     -397.1772878400 steps=  834 RMS= 0.94608E-03 Markov E=    -403.7423166     t=   472072.3
Qu     116977 E=     -391.5639839072 steps=  638 RMS= 0.95336E-03 Markov E=    -403.7423166     t=   472074.8
Qu     116978 E=     -403.8257479514 steps=  379 RMS= 0.85722E-03 Markov E=    -403.7423166     t=   472075.9
Qu     116979 E=     -392.2303727049 steps=  504 RMS= 0.68808E-03 Markov E=    -403.8257480     t=   472077.6
Qu     116980 E=     -398.2029453536 steps=  536 RMS= 0.94304E-03 Markov E=    -403.8257480     t=   472079.5
Qu     116981 E=     -370.3280927743 steps=  863 RMS= 0.95567E-03 Markov E=    -403.8257480     t=   472083.2
Qu     116982 E=     -396.6836375938 steps=  806 RMS= 0.95311E-03 Markov E=    -403.8257480     t=   472086.6
Qu     116983 E=     -395.3032531207 steps=  690 RMS= 0.54627E-03 Markov E=    -403.8257480     t=   472089.3
Qu     116984 E=     -371.2891307749 steps=  646 RMS= 0.96899E-03 Markov E=    -403.8257480     t=   472091.6
Qu     116985 E=     -392.6157397681 steps=  437 RMS= 0.85386E-03 Markov E=    -403.8257480     t=   472093.0
Qu     116986 E=     -385.3725813318 steps=  609 RMS= 0.91940E-03 Markov E=    -403.8257480     t=   472095.3
Qu     116987 E=     -383.9512435167 steps=  516 RMS= 0.81180E-03 Markov E=    -403.8257480     t=   472097.0
Qu     116988 E=     -401.4272704715 steps=  661 RMS= 0.99653E-03 Markov E=    -403.8257480     t=   472099.7
Qu     116989 E=     -398.1378312146 steps=  388 RMS= 0.93711E-03 Markov E=    -401.4272705     t=   472100.8
Qu     116990 E=     -401.4272478747 steps=  414 RMS= 0.69014E-03 Markov E=    -401.4272705     t=   472102.1
Qu     116991 E=     -392.1260436781 steps=  723 RMS= 0.76000E-03 Markov E=    -401.4272479     t=   472105.0
Qu     116992 E=     -401.4275428960 steps=  364 RMS= 0.82759E-03 Markov E=    -401.4272479     t=   472106.0
Qu     116993 E=     -392.2303341479 steps=  495 RMS= 0.99120E-03 Markov E=    -401.4275429     t=   472107.7
Qu     116994 E=     -389.0619478297 steps=  452 RMS= 0.99343E-03 Markov E=    -401.4275429     t=   472109.1
Qu     116995 E=     -388.7002942059 steps=  586 RMS= 0.93563E-03 Markov E=    -401.4275429     t=   472111.3
Qu     116996 E=     -401.4272746070 steps=  617 RMS= 0.80345E-03 Markov E=    -401.4275429     t=   472113.7
Qu     116997 E=     -390.9005255180 steps=  643 RMS= 0.92975E-03 Markov E=    -401.4272746     t=   472116.2
Qu     116998 E=     -385.8642273285 steps=  793 RMS= 0.93367E-03 Markov E=    -401.4272746     t=   472119.4
WARNING - Quench  116999  did not converge
Qu     116999 E=   608314.6281636413 steps=10000 RMS=  2.2261     Markov E=    -401.4272746     t=   472175.9
Qu     117000 E=     -383.9645439159 steps=  926 RMS= 0.73815E-03 Markov E=    -401.4272746     t=   472179.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     117001 E=     -402.3209440142 steps=  523 RMS= 0.87952E-03 Markov E=    -401.4272746     t=   472181.9
Qu     117002 E=     -402.3209340271 steps=  322 RMS= 0.87740E-03 Markov E=    -402.3209440     t=   472182.7
Qu     117003 E=     -394.2033261900 steps=  524 RMS= 0.98664E-03 Markov E=    -402.3209340     t=   472184.6
Qu     117004 E=     -401.6914660773 steps=  431 RMS= 0.94534E-03 Markov E=    -402.3209340     t=   472185.9
Qu     117005 E=     -392.5653098251 steps=  544 RMS= 0.97532E-03 Markov E=    -401.6914661     t=   472187.9
Qu     117006 E=     -401.3176027737 steps=  367 RMS= 0.78689E-03 Markov E=    -401.6914661     t=   472189.0
Qu     117007 E=     -402.3134075493 steps=  345 RMS= 0.85693E-03 Markov E=    -401.3176028     t=   472190.0
Qu     117008 E=     -402.3133967426 steps=  326 RMS= 0.95910E-03 Markov E=    -402.3134075     t=   472190.9
Qu     117009 E=     -402.3134212828 steps=  732 RMS= 0.49068E-03 Markov E=    -402.3133967     t=   472194.0
Qu     117010 E=     -402.3134210135 steps=  406 RMS= 0.71488E-03 Markov E=    -402.3134213     t=   472195.2
Qu     117011 E=     -402.3134194875 steps=  645 RMS= 0.89497E-03 Markov E=    -402.3134210     t=   472197.8
Qu     117012 E=     -399.4886580481 steps=  594 RMS= 0.87469E-03 Markov E=    -402.3134195     t=   472200.1
Qu     117013 E=     -385.5390864580 steps=  806 RMS= 0.64526E-03 Markov E=    -399.4886580     t=   472203.5
Qu     117014 E=     -390.0799932924 steps=  693 RMS= 0.96475E-03 Markov E=    -399.4886580     t=   472206.3
Qu     117015 E=     -394.1361206735 steps=  538 RMS= 0.82760E-03 Markov E=    -399.4886580     t=   472208.3
Qu     117016 E=     -401.5500433084 steps=  617 RMS= 0.60091E-03 Markov E=    -399.4886580     t=   472210.7
Qu     117017 E=     -393.6693021206 steps=  464 RMS= 0.85639E-03 Markov E=    -401.5500433     t=   472212.2
Qu     117018 E=     -399.4791319341 steps=  598 RMS= 0.91573E-03 Markov E=    -401.5500433     t=   472214.6
Qu     117019 E=     -401.5500379693 steps=  406 RMS= 0.80202E-03 Markov E=    -401.5500433     t=   472215.8
Qu     117020 E=     -399.4172414357 steps=  431 RMS= 0.76851E-03 Markov E=    -401.5500380     t=   472217.2
Qu     117021 E=     -402.8257232496 steps=  790 RMS= 0.49394E-03 Markov E=    -401.5500380     t=   472220.5
Qu     117022 E=     -399.9602576902 steps=  558 RMS= 0.80398E-03 Markov E=    -402.8257232     t=   472222.6
Qu     117023 E=     -402.3134076980 steps=  477 RMS= 0.98211E-03 Markov E=    -402.8257232     t=   472224.2
Qu     117024 E=     -403.2097528703 steps=  437 RMS= 0.79196E-03 Markov E=    -402.8257232     t=   472225.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117025  did not converge
Qu     117025 E=   416496.7207258589 steps= 6091 RMS= 0.36493E-02 Markov E=    -403.2097529     t=   472259.8
Qu     117026 E=     -400.3808032406 steps=  419 RMS= 0.88104E-03 Markov E=    -403.2097529     t=   472261.1
Qu     117027 E=     -389.9650252495 steps=  737 RMS= 0.94691E-03 Markov E=    -403.2097529     t=   472264.1
Qu     117028 E=     -399.9602535205 steps=  729 RMS= 0.84859E-03 Markov E=    -403.2097529     t=   472267.1
Qu     117029 E=     -399.9602404721 steps=  424 RMS= 0.93627E-03 Markov E=    -399.9602535     t=   472268.4
Qu     117030 E=     -393.7077849315 steps=  516 RMS= 0.96495E-03 Markov E=    -399.9602405     t=   472270.3
Qu     117031 E=     -399.9602364215 steps=  510 RMS= 0.95998E-03 Markov E=    -399.9602405     t=   472272.0
Qu     117032 E=     -402.7040983401 steps=  387 RMS= 0.66756E-03 Markov E=    -399.9602364     t=   472273.2
Qu     117033 E=     -401.1842111593 steps=  477 RMS= 0.94850E-03 Markov E=    -402.7040983     t=   472274.8
Qu     117034 E=     -399.9602432301 steps=  495 RMS= 0.97616E-03 Markov E=    -402.7040983     t=   472276.6
Qu     117035 E=     -400.4017724886 steps=  475 RMS= 0.67994E-03 Markov E=    -399.9602432     t=   472278.3
Qu     117036 E=     -399.9113437089 steps=  403 RMS= 0.92866E-03 Markov E=    -400.4017725     t=   472279.5
Qu     117037 E=     -394.4006014004 steps=  582 RMS= 0.95176E-03 Markov E=    -399.9113437     t=   472281.6
Qu     117038 E=     -394.6274218082 steps=  771 RMS= 0.88179E-03 Markov E=    -399.9113437     t=   472284.9
Qu     117039 E=     -390.5336524439 steps=  658 RMS= 0.83508E-03 Markov E=    -399.9113437     t=   472287.5
Qu     117040 E=     -392.0780499633 steps=  412 RMS= 0.58396E-03 Markov E=    -399.9113437     t=   472288.8
Qu     117041 E=     -391.2313350808 steps=  543 RMS= 0.91796E-03 Markov E=    -399.9113437     t=   472290.8
Qu     117042 E=     -393.0798007634 steps=  445 RMS= 0.84741E-03 Markov E=    -399.9113437     t=   472292.2
Qu     117043 E=     -380.9084397837 steps=  566 RMS= 0.88840E-03 Markov E=    -399.9113437     t=   472294.4
Qu     117044 E=     -397.0172907261 steps=  561 RMS= 0.94110E-03 Markov E=    -399.9113437     t=   472296.4
WARNING - Quench  117045  did not converge
Qu     117045 E=  1032793.2866415780 steps=10000 RMS=  1.1677     Markov E=    -399.9113437     t=   472352.6
Qu     117046 E=     -399.8967097146 steps=  366 RMS= 0.94206E-03 Markov E=    -399.9113437     t=   472353.7
Qu     117047 E=     -400.2510569218 steps=  624 RMS= 0.83084E-03 Markov E=    -399.8967097     t=   472356.1
Qu     117048 E=     -395.6246499502 steps=  514 RMS= 0.95213E-03 Markov E=    -400.2510569     t=   472358.0
Qu     117049 E=     -398.2642867041 steps=  424 RMS= 0.88700E-03 Markov E=    -400.2510569     t=   472359.3
Qu     117050 E=     -398.3454031409 steps=  972 RMS= 0.95979E-03 Markov E=    -400.2510569     t=   472363.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     117051 E=     -395.2970639411 steps=  886 RMS= 0.82463E-03 Markov E=    -400.2510569     t=   472367.5
Qu     117052 E=     -395.8133654155 steps=  677 RMS= 0.79663E-03 Markov E=    -400.2510569     t=   472370.3
Qu     117053 E=     -398.9737606886 steps=  681 RMS= 0.55065E-03 Markov E=    -400.2510569     t=   472373.0
Qu     117054 E=     -399.0864886122 steps=  715 RMS= 0.94730E-03 Markov E=    -400.2510569     t=   472375.9
Qu     117055 E=     -384.7629103081 steps=  760 RMS= 0.99372E-03 Markov E=    -399.0864886     t=   472379.0
Qu     117056 E=     -394.5362996381 steps=  537 RMS= 0.94400E-03 Markov E=    -399.0864886     t=   472380.9
Qu     117057 E=     -393.1447910097 steps=  518 RMS= 0.91165E-03 Markov E=    -399.0864886     t=   472382.7
Qu     117058 E=     -395.8859999153 steps=  538 RMS= 0.96839E-03 Markov E=    -399.0864886     t=   472384.6
Qu     117059 E=     -398.4350944871 steps=  400 RMS= 0.79904E-03 Markov E=    -399.0864886     t=   472385.8
Qu     117060 E=     -399.0738847041 steps=  763 RMS= 0.67899E-03 Markov E=    -399.0864886     t=   472389.0
Qu     117061 E=     -388.9639009517 steps=  730 RMS= 0.93273E-03 Markov E=    -399.0738847     t=   472392.0
Qu     117062 E=     -372.9432676277 steps=  691 RMS= 0.78653E-03 Markov E=    -399.0738847     t=   472394.7
Qu     117063 E=     -399.0864871051 steps=  426 RMS= 0.95978E-03 Markov E=    -399.0738847     t=   472396.1
Qu     117064 E=     -395.4959283101 steps=  500 RMS= 0.94588E-03 Markov E=    -399.0864871     t=   472397.8
WARNING - Quench  117065  did not converge
Qu     117065 E=  2239023.6533376450 steps=10000 RMS=  2.5944     Markov E=    -399.0864871     t=   472454.0
Qu     117066 E=     -399.0864977198 steps=  699 RMS= 0.86568E-03 Markov E=    -399.0864871     t=   472456.8
Qu     117067 E=     -399.0738558767 steps=  670 RMS= 0.62642E-03 Markov E=    -399.0864977     t=   472459.4
Qu     117068 E=     -393.1336337651 steps=  641 RMS= 0.99661E-03 Markov E=    -399.0738559     t=   472461.9
Qu     117069 E=     -387.0708816272 steps=  714 RMS= 0.85111E-03 Markov E=    -399.0738559     t=   472464.7
Qu     117070 E=     -399.0864840128 steps=  479 RMS= 0.95697E-03 Markov E=    -399.0738559     t=   472466.3
Qu     117071 E=     -399.0864915234 steps=  417 RMS= 0.88073E-03 Markov E=    -399.0864840     t=   472467.6
WARNING - Quench  117072  did not converge
Qu     117072 E=   417637.5764528677 steps=10000 RMS= 0.15871     Markov E=    -399.0864915     t=   472522.9
Qu     117073 E=     -382.6272924929 steps= 1097 RMS= 0.91057E-03 Markov E=    -399.0864915     t=   472528.0
Qu     117074 E=     -391.5427471159 steps=  539 RMS= 0.82332E-03 Markov E=    -399.0864915     t=   472530.0
Qu     117075 E=     -395.9354018984 steps=  457 RMS= 0.68186E-03 Markov E=    -399.0864915     t=   472531.5
Qu     117076 E=     -395.9353632538 steps=  556 RMS= 0.93968E-03 Markov E=    -395.9354019     t=   472533.6
Qu     117077 E=     -398.8559208648 steps=  446 RMS= 0.95583E-03 Markov E=    -395.9353633     t=   472535.0
Qu     117078 E=     -391.9245833371 steps=  603 RMS= 0.74101E-03 Markov E=    -398.8559209     t=   472537.3
Qu     117079 E=     -396.0420969344 steps=  591 RMS= 0.93917E-03 Markov E=    -398.8559209     t=   472539.5
Qu     117080 E=     -393.6045243721 steps=  707 RMS= 0.70297E-03 Markov E=    -398.8559209     t=   472542.4
Qu     117081 E=     -393.7326230892 steps=  701 RMS= 0.83786E-03 Markov E=    -398.8559209     t=   472545.2
Qu     117082 E=     -394.5362906646 steps=  515 RMS= 0.90043E-03 Markov E=    -398.8559209     t=   472546.9
Qu     117083 E=     2973.5658242192 steps=  758 RMS= 0.82949E-03 Markov E=    -398.8559209     t=   472550.1
Qu     117084 E=     -390.9805554782 steps=  636 RMS= 0.93223E-03 Markov E=    -398.8559209     t=   472552.6
Qu     117085 E=     -398.8559256477 steps=  417 RMS= 0.81856E-03 Markov E=    -398.8559209     t=   472553.9
Qu     117086 E=     -394.0266736108 steps=  586 RMS= 0.96582E-03 Markov E=    -398.8559256     t=   472556.0
Qu     117087 E=     -393.8403385192 steps=  529 RMS= 0.94961E-03 Markov E=    -398.8559256     t=   472557.8
Qu     117088 E=     -395.9353977207 steps=  502 RMS= 0.79689E-03 Markov E=    -398.8559256     t=   472559.6
Qu     117089 E=     -394.1503339361 steps=  502 RMS= 0.95227E-03 Markov E=    -398.8559256     t=   472561.3
Qu     117090 E=     -391.5586178983 steps=  638 RMS= 0.93988E-03 Markov E=    -398.8559256     t=   472563.8
Qu     117091 E=     -384.8603005270 steps=  662 RMS= 0.81516E-03 Markov E=    -398.8559256     t=   472566.3
WARNING - Quench  117092  did not converge
Qu     117092 E=  2239038.0887023590 steps=10000 RMS=  1.9950     Markov E=    -398.8559256     t=   472621.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117093  did not converge
Qu     117093 E=  1035876.3960506130 steps= 9261 RMS= 0.35405E-01 Markov E=    -398.8559256     t=   472673.0
Qu     117094 E=     -398.8559202206 steps=  414 RMS= 0.77266E-03 Markov E=    -398.8559256     t=   472674.3
Qu     117095 E=     -386.3686423700 steps=  754 RMS= 0.75471E-03 Markov E=    -398.8559202     t=   472677.4
Qu     117096 E=     -393.3632653811 steps=  496 RMS= 0.77350E-03 Markov E=    -398.8559202     t=   472679.0
Qu     117097 E=     -392.8060723724 steps=  728 RMS= 0.68659E-03 Markov E=    -398.8559202     t=   472682.1
WARNING - Quench  117098  did not converge
Qu     117098 E=   939549.4152591400 steps=10000 RMS=  1.2114     Markov E=    -398.8559202     t=   472738.2
Qu     117099 E=     -387.2967764782 steps=  804 RMS= 0.80703E-03 Markov E=    -398.8559202     t=   472741.4
Qu     117100 E=     -394.6606655230 steps=  595 RMS= 0.80030E-03 Markov E=    -398.8559202     t=   472743.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     117101 E=     -392.5081942267 steps=  745 RMS= 0.56785E-03 Markov E=    -394.6606655     t=   472746.8
Qu     117102 E=     -394.0512312380 steps=  767 RMS= 0.99709E-03 Markov E=    -394.6606655     t=   472750.0
Qu     117103 E=     -384.8602394521 steps=  650 RMS= 0.87241E-03 Markov E=    -394.0512312     t=   472752.4
Qu     117104 E=     -396.6044440018 steps=  693 RMS= 0.88346E-03 Markov E=    -394.0512312     t=   472755.2
Qu     117105 E=     2110.8585558837 steps=  710 RMS= 0.85570E-03 Markov E=    -396.6044440     t=   472758.1
Qu     117106 E=     -396.6044570725 steps=  489 RMS= 0.77923E-03 Markov E=    -396.6044440     t=   472759.7
Qu     117107 E=     -392.8025746671 steps=  704 RMS= 0.53645E-03 Markov E=    -396.6044571     t=   472762.4
Qu     117108 E=     -391.9918579788 steps=  640 RMS= 0.79721E-03 Markov E=    -396.6044571     t=   472764.9
Qu     117109 E=     -396.7850869290 steps=  868 RMS= 0.77943E-03 Markov E=    -391.9918580     t=   472768.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117110  did not converge
Qu     117110 E=   403712.8815755000 steps= 9238 RMS= 0.39283E-02 Markov E=    -396.7850869     t=   472819.3
Qu     117111 E=     -391.5478498334 steps=  489 RMS= 0.89548E-03 Markov E=    -396.7850869     t=   472821.0
Qu     117112 E=     -396.9916778227 steps=  508 RMS= 0.91163E-03 Markov E=    -396.7850869     t=   472822.7
Qu     117113 E=     -399.0864668547 steps=  358 RMS= 0.99166E-03 Markov E=    -396.9916778     t=   472823.8
Qu     117114 E=     -377.9853484381 steps=  686 RMS= 0.90264E-03 Markov E=    -399.0864669     t=   472826.5
Qu     117115 E=     -380.4881257864 steps=  794 RMS= 0.75141E-03 Markov E=    -399.0864669     t=   472829.8
Qu     117116 E=     -399.0864811904 steps=  399 RMS= 0.94453E-03 Markov E=    -399.0864669     t=   472831.0
Qu     117117 E=     -384.9139276034 steps=  808 RMS= 0.90505E-03 Markov E=    -399.0864812     t=   472834.2
Qu     117118 E=     -400.2702363735 steps=  508 RMS= 0.75958E-03 Markov E=    -399.0864812     t=   472835.9
Qu     117119 E=     -399.7978642162 steps=  720 RMS= 0.97462E-03 Markov E=    -400.2702364     t=   472838.8
Qu     117120 E=     -392.3368535309 steps=  661 RMS= 0.69333E-03 Markov E=    -399.7978642     t=   472841.3
Qu     117121 E=     -399.5564774728 steps=  418 RMS= 0.89465E-03 Markov E=    -399.7978642     t=   472842.6
Qu     117122 E=     -402.3718712465 steps=  338 RMS= 0.98746E-03 Markov E=    -399.5564775     t=   472843.5
Qu     117123 E=     -389.5297117588 steps=  546 RMS= 0.96882E-03 Markov E=    -402.3718712     t=   472845.4
Qu     117124 E=     -381.8860949963 steps=  679 RMS= 0.93209E-03 Markov E=    -402.3718712     t=   472848.0
Qu     117125 E=     -381.2091789558 steps=  556 RMS= 0.94606E-03 Markov E=    -402.3718712     t=   472849.9
Qu     117126 E=     -399.5564578815 steps=  433 RMS= 0.98338E-03 Markov E=    -402.3718712     t=   472851.3
Qu     117127 E=     -392.8291084943 steps=  527 RMS= 0.94638E-03 Markov E=    -402.3718712     t=   472853.1
Qu     117128 E=     -379.1057309778 steps=  757 RMS= 0.69306E-03 Markov E=    -402.3718712     t=   472856.2
Qu     117129 E=     -399.5564884250 steps=  432 RMS= 0.74025E-03 Markov E=    -402.3718712     t=   472857.5
Qu     117130 E=     -402.3718761729 steps=  421 RMS= 0.75930E-03 Markov E=    -402.3718712     t=   472858.8
Qu     117131 E=     -394.1389256418 steps=  446 RMS= 0.85076E-03 Markov E=    -402.3718762     t=   472860.2
Qu     117132 E=     -402.6038592368 steps=  809 RMS= 0.84390E-03 Markov E=    -402.3718762     t=   472863.7
Qu     117133 E=     -394.4008693496 steps=  870 RMS= 0.53443E-03 Markov E=    -402.6038592     t=   472867.4
Qu     117134 E=     -402.3719138359 steps=  347 RMS= 0.79964E-03 Markov E=    -402.6038592     t=   472868.4
Qu     117135 E=     -397.7727580070 steps=  355 RMS= 0.92746E-03 Markov E=    -402.3719138     t=   472869.4
Qu     117136 E=     -399.5564724339 steps=  439 RMS= 0.86354E-03 Markov E=    -402.3719138     t=   472870.8
Qu     117137 E=     -395.0991719586 steps=  626 RMS= 0.96033E-03 Markov E=    -402.3719138     t=   472873.1
Qu     117138 E=     -399.5564653298 steps=  471 RMS= 0.98988E-03 Markov E=    -402.3719138     t=   472874.6
Qu     117139 E=     -402.3719088913 steps=  379 RMS= 0.91318E-03 Markov E=    -402.3719138     t=   472875.7
Qu     117140 E=     -376.0281748570 steps=  680 RMS= 0.77245E-03 Markov E=    -402.3719089     t=   472878.3
Qu     117141 E=     -402.2503103268 steps=  422 RMS= 0.86680E-03 Markov E=    -402.3719089     t=   472879.7
Qu     117142 E=     -389.5593517160 steps=  568 RMS= 0.98671E-03 Markov E=    -402.2503103     t=   472881.7
Qu     117143 E=     -398.4810476004 steps=  564 RMS= 0.94703E-03 Markov E=    -402.2503103     t=   472883.7
Qu     117144 E=     -402.2502947736 steps=  388 RMS= 0.94891E-03 Markov E=    -402.2503103     t=   472884.9
Qu     117145 E=     -389.2310624279 steps=  602 RMS= 0.98793E-03 Markov E=    -402.2502948     t=   472887.1
Qu     117146 E=     -402.2503136261 steps=  395 RMS= 0.81853E-03 Markov E=    -402.2502948     t=   472888.3
Qu     117147 E=     -396.8097608793 steps=  596 RMS= 0.88420E-03 Markov E=    -402.2503136     t=   472890.5
Qu     117148 E=     -382.1951200435 steps=  575 RMS= 0.82147E-03 Markov E=    -402.2503136     t=   472892.6
Qu     117149 E=     -389.6999036852 steps=  592 RMS= 0.88293E-03 Markov E=    -402.2503136     t=   472894.7
Qu     117150 E=     -396.7997613725 steps=  551 RMS= 0.89379E-03 Markov E=    -402.2503136     t=   472896.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     117151 E=     -402.2502998922 steps=  348 RMS= 0.98403E-03 Markov E=    -402.2503136     t=   472897.7
Qu     117152 E=     -389.5621125506 steps=  728 RMS= 0.99411E-03 Markov E=    -402.2502999     t=   472900.6
Qu     117153 E=     -381.3352484874 steps=  879 RMS= 0.41576E-03 Markov E=    -402.2502999     t=   472904.2
Qu     117154 E=     -384.6977304697 steps=  857 RMS= 0.79156E-03 Markov E=    -402.2502999     t=   472907.9
Qu     117155 E=     -387.3224499673 steps=  819 RMS= 0.87887E-03 Markov E=    -402.2502999     t=   472911.2
Qu     117156 E=     -401.4685009891 steps=  374 RMS= 0.95590E-03 Markov E=    -402.2502999     t=   472912.3
Qu     117157 E=     -401.4684991289 steps=  338 RMS= 0.87376E-03 Markov E=    -401.4685010     t=   472913.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117158  did not converge
Qu     117158 E=     -378.7391790300 steps=  988 RMS= 0.29303E-02 Markov E=    -401.4684991     t=   472917.6
Qu     117159 E=     -385.1996673775 steps=  624 RMS= 0.96573E-03 Markov E=    -401.4684991     t=   472919.9
Qu     117160 E=     -401.4685226973 steps=  442 RMS= 0.92294E-03 Markov E=    -401.4684991     t=   472921.3
Qu     117161 E=     -390.6222285028 steps=  670 RMS= 0.90308E-03 Markov E=    -401.4685227     t=   472924.0
Qu     117162 E=     -401.8473952849 steps=  467 RMS= 0.96168E-03 Markov E=    -401.4685227     t=   472925.5
Qu     117163 E=     -392.2470769343 steps=  599 RMS= 0.98699E-03 Markov E=    -401.8473953     t=   472927.7
Qu     117164 E=   158784.7482998868 steps= 3666 RMS= 0.94491E-03 Markov E=    -401.8473953     t=   472947.4
Qu     117165 E=     -389.3351016719 steps=  627 RMS= 0.65468E-03 Markov E=    -401.8473953     t=   472949.8
Qu     117166 E=     -374.1428704881 steps=  681 RMS= 0.93029E-03 Markov E=    -401.8473953     t=   472952.4
WARNING - Quench  117167  did not converge
Qu     117167 E=  1032795.9888015390 steps=10000 RMS= 0.36675     Markov E=    -401.8473953     t=   473007.7
Qu     117168 E=     -401.8706708944 steps=  374 RMS= 0.72767E-03 Markov E=    -401.8473953     t=   473008.8
Qu     117169 E=     -401.8706682561 steps=  460 RMS= 0.88677E-03 Markov E=    -401.8706709     t=   473010.4
Qu     117170 E=     -382.1309091545 steps=  637 RMS= 0.88278E-03 Markov E=    -401.8706683     t=   473012.8
Qu     117171 E=     -401.8706713645 steps=  478 RMS= 0.92246E-03 Markov E=    -401.8706683     t=   473014.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117172  did not converge
Qu     117172 E=   415728.6112140908 steps= 8200 RMS= 0.26788E-02 Markov E=    -401.8706714     t=   473059.7
Qu     117173 E=     -401.8706700016 steps=  485 RMS= 0.94057E-03 Markov E=    -401.8706714     t=   473061.4
Qu     117174 E=     -397.7957787258 steps=  766 RMS= 0.92912E-03 Markov E=    -401.8706700     t=   473064.5
Qu     117175 E=     -393.3677135844 steps=  613 RMS= 0.88463E-03 Markov E=    -401.8706700     t=   473066.8
Qu     117176 E=     -401.8706576626 steps=  494 RMS= 0.92200E-03 Markov E=    -401.8706700     t=   473068.5
Qu     117177 E=     -392.2484541519 steps=  472 RMS= 0.88496E-03 Markov E=    -401.8706577     t=   473070.0
Qu     117178 E=     -379.1021155683 steps=  726 RMS= 0.97922E-03 Markov E=    -401.8706577     t=   473072.8
WARNING - Quench  117179  did not converge
Qu     117179 E=  1067756.9684232660 steps=10000 RMS=  1.6812     Markov E=    -401.8706577     t=   473127.4
Qu     117180 E=     -390.4163954024 steps=  556 RMS= 0.91993E-03 Markov E=    -401.8706577     t=   473129.4
Qu     117181 E=     -397.2976544833 steps=  497 RMS= 0.94130E-03 Markov E=    -401.8706577     t=   473131.1
Qu     117182 E=     -390.7762378066 steps= 1037 RMS= 0.95309E-03 Markov E=    -401.8706577     t=   473135.9
Qu     117183 E=     -383.1376178286 steps=  607 RMS= 0.97806E-03 Markov E=    -401.8706577     t=   473138.1
Qu     117184 E=     -386.3259701907 steps=  542 RMS= 0.83048E-03 Markov E=    -401.8706577     t=   473139.9
Qu     117185 E=     -384.3414282368 steps=  598 RMS= 0.87491E-03 Markov E=    -401.8706577     t=   473142.1
Qu     117186 E=     -401.8706428560 steps=  368 RMS= 0.95758E-03 Markov E=    -401.8706577     t=   473143.1
Qu     117187 E=     -389.5899763207 steps=  675 RMS= 0.74767E-03 Markov E=    -401.8706429     t=   473145.8
Qu     117188 E=     -401.8706446930 steps=  362 RMS= 0.82152E-03 Markov E=    -401.8706429     t=   473146.8
Qu     117189 E=     -369.7150193693 steps=  744 RMS= 0.67586E-03 Markov E=    -401.8706447     t=   473149.5
Qu     117190 E=     -385.9633327721 steps= 1009 RMS= 0.95977E-03 Markov E=    -401.8706447     t=   473153.9
Qu     117191 E=     -401.8706624596 steps=  436 RMS= 0.83075E-03 Markov E=    -401.8706447     t=   473155.3
Qu     117192 E=     -389.5425454311 steps=  738 RMS= 0.99007E-03 Markov E=    -401.8706625     t=   473158.2
Qu     117193 E=     -373.8229983755 steps=  716 RMS= 0.96640E-03 Markov E=    -401.8706625     t=   473160.7
Qu     117194 E=     -395.6958783812 steps=  478 RMS= 0.84511E-03 Markov E=    -401.8706625     t=   473162.3
Qu     117195 E=     -401.8706921857 steps=  437 RMS= 0.78553E-03 Markov E=    -401.8706625     t=   473163.7
Qu     117196 E=     -401.8706729522 steps=  366 RMS= 0.69484E-03 Markov E=    -401.8706922     t=   473164.8
Qu     117197 E=     -388.3913987743 steps=  510 RMS= 0.85380E-03 Markov E=    -401.8706730     t=   473166.4
Qu     117198 E=     -390.8471337061 steps=  562 RMS= 0.89154E-03 Markov E=    -401.8706730     t=   473168.5
Qu     117199 E=     -389.3532235450 steps=  985 RMS= 0.98796E-03 Markov E=    -401.8706730     t=   473172.7
Qu     117200 E=     -401.8706466029 steps=  385 RMS= 0.72235E-03 Markov E=    -401.8706730     t=   473173.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     117201 E=     -401.8706753390 steps=  429 RMS= 0.81436E-03 Markov E=    -401.8706466     t=   473175.3
Qu     117202 E=     -387.4541505396 steps=  442 RMS= 0.76801E-03 Markov E=    -401.8706753     t=   473176.6
Qu     117203 E=     -398.2475058904 steps=  509 RMS= 0.76916E-03 Markov E=    -401.8706753     t=   473178.5
Qu     117204 E=     -398.7200646484 steps=  464 RMS= 0.74937E-03 Markov E=    -398.2475059     t=   473180.0
Qu     117205 E=     -398.7200848676 steps=  357 RMS= 0.72316E-03 Markov E=    -398.7200646     t=   473181.0
Qu     117206 E=     -399.3188996986 steps=  453 RMS= 0.79160E-03 Markov E=    -398.7200849     t=   473182.4
Qu     117207 E=     -376.5438902773 steps=  861 RMS= 0.97862E-03 Markov E=    -399.3188997     t=   473185.8
Qu     117208 E=     -400.3069101967 steps=  636 RMS= 0.94150E-03 Markov E=    -399.3188997     t=   473188.2
Qu     117209 E=     -400.2081365045 steps=  390 RMS= 0.98250E-03 Markov E=    -400.3069102     t=   473189.3
Qu     117210 E=     -398.7779941666 steps=  700 RMS= 0.94343E-03 Markov E=    -400.2081365     t=   473192.1
Qu     117211 E=     -399.0453598855 steps=  631 RMS= 0.92123E-03 Markov E=    -400.2081365     t=   473194.5
Qu     117212 E=     -389.1246575389 steps=  504 RMS= 0.93910E-03 Markov E=    -399.0453599     t=   473196.2
Qu     117213 E=     -387.7026681431 steps=  829 RMS= 0.64283E-03 Markov E=    -399.0453599     t=   473199.5
Qu     117214 E=     -399.0405624631 steps=  338 RMS= 0.98641E-03 Markov E=    -399.0453599     t=   473200.5
Qu     117215 E=     -392.4192702872 steps=  604 RMS= 0.77499E-03 Markov E=    -399.0405625     t=   473202.8
Qu     117216 E=     -395.7841455228 steps=  712 RMS= 0.81281E-03 Markov E=    -399.0405625     t=   473205.6
Qu     117217 E=     -400.2084778370 steps=  613 RMS= 0.69050E-03 Markov E=    -399.0405625     t=   473207.9
Qu     117218 E=     -389.5782361532 steps=  638 RMS= 0.74999E-03 Markov E=    -400.2084778     t=   473210.4
Qu     117219 E=     -400.2081865173 steps=  595 RMS= 0.97154E-03 Markov E=    -400.2084778     t=   473212.6
Qu     117220 E=     -399.1503454902 steps=  473 RMS= 0.89067E-03 Markov E=    -400.2081865     t=   473214.2
Qu     117221 E=     -400.3630221684 steps=  430 RMS= 0.88678E-03 Markov E=    -399.1503455     t=   473215.6
Qu     117222 E=     -400.3630302219 steps=  814 RMS= 0.91790E-03 Markov E=    -400.3630222     t=   473219.0
Qu     117223 E=     -399.1114166329 steps=  737 RMS= 0.94579E-03 Markov E=    -400.3630302     t=   473222.0
Qu     117224 E=     -385.3691133089 steps=  605 RMS= 0.88309E-03 Markov E=    -399.1114166     t=   473224.3
Qu     117225 E=     -399.1114333074 steps=  440 RMS= 0.92435E-03 Markov E=    -399.1114166     t=   473225.7
Qu     117226 E=     -377.4917380740 steps=  734 RMS= 0.50771E-03 Markov E=    -399.1114333     t=   473228.6
Qu     117227 E=     -398.3782443728 steps=  681 RMS= 0.96924E-03 Markov E=    -399.1114333     t=   473231.3
Qu     117228 E=     -400.2126111528 steps=  909 RMS= 0.91811E-03 Markov E=    -399.1114333     t=   473235.3
Qu     117229 E=     -393.2207769745 steps=  655 RMS= 0.98892E-03 Markov E=    -400.2126112     t=   473237.8
Qu     117230 E=     -400.2125961598 steps=  597 RMS= 0.83117E-03 Markov E=    -400.2126112     t=   473240.0
Qu     117231 E=     -398.1732161982 steps=  887 RMS= 0.47185E-03 Markov E=    -400.2125962     t=   473243.7
Qu     117232 E=     -384.9493778498 steps=  847 RMS= 0.76921E-03 Markov E=    -400.2125962     t=   473247.2
Qu     117233 E=     -382.6086990795 steps=  883 RMS= 0.63800E-03 Markov E=    -400.2125962     t=   473250.9
Qu     117234 E=     -398.6948258193 steps=  503 RMS= 0.73271E-03 Markov E=    -400.2125962     t=   473252.6
Qu     117235 E=     -398.6126082020 steps=  507 RMS= 0.72490E-03 Markov E=    -400.2125962     t=   473254.4
Qu     117236 E=     -386.4721567891 steps=  623 RMS= 0.94226E-03 Markov E=    -398.6126082     t=   473256.8
Qu     117237 E=     -377.6509358687 steps=  721 RMS= 0.84739E-03 Markov E=    -398.6126082     t=   473259.6
Qu     117238 E=     -400.0467522675 steps=  405 RMS= 0.93475E-03 Markov E=    -398.6126082     t=   473260.8
Qu     117239 E=     -400.6407079368 steps=  494 RMS= 0.97677E-03 Markov E=    -400.0467523     t=   473262.4
Qu     117240 E=     -400.6407138474 steps=  617 RMS= 0.84034E-03 Markov E=    -400.6407079     t=   473264.8
Qu     117241 E=     -400.6407173848 steps=  404 RMS= 0.76440E-03 Markov E=    -400.6407138     t=   473266.0
Qu     117242 E=     -377.0888911614 steps=  533 RMS= 0.95070E-03 Markov E=    -400.6407174     t=   473267.9
Qu     117243 E=     -403.7245737073 steps=  370 RMS= 0.86446E-03 Markov E=    -400.6407174     t=   473269.0
Qu     117244 E=     -388.8489737190 steps=  714 RMS= 0.95154E-03 Markov E=    -403.7245737     t=   473271.8
Qu     117245 E=     -405.1117115811 steps=  381 RMS= 0.81905E-03 Markov E=    -403.7245737     t=   473272.9
Qu     117246 E=     -404.9795643178 steps=  600 RMS= 0.90587E-03 Markov E=    -405.1117116     t=   473275.2
Qu     117247 E=     3266.0774171812 steps=  882 RMS= 0.72761E-03 Markov E=    -404.9795643     t=   473278.8
Qu     117248 E=     -404.9769419081 steps=  623 RMS= 0.76681E-03 Markov E=    -404.9795643     t=   473281.2
Qu     117249 E=     -405.0326866279 steps=  650 RMS= 0.91895E-03 Markov E=    -404.9769419     t=   473283.7
Qu     117250 E=     -400.0680421854 steps=  444 RMS= 0.90948E-03 Markov E=    -405.0326866     t=   473285.1
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     117251 E=     -398.2565692473 steps=  426 RMS= 0.98095E-03 Markov E=    -405.0326866     t=   473286.4
Qu     117252 E=     -403.7245694570 steps=  390 RMS= 0.87724E-03 Markov E=    -405.0326866     t=   473287.6
Qu     117253 E=     -399.5892605461 steps=  660 RMS= 0.98218E-03 Markov E=    -405.0326866     t=   473290.2
Qu     117254 E=     -398.6484635989 steps=  375 RMS= 0.94770E-03 Markov E=    -405.0326866     t=   473291.3
Qu     117255 E=     -405.0286268380 steps=  630 RMS= 0.86722E-03 Markov E=    -405.0326866     t=   473293.8
Qu     117256 E=     -405.0286329862 steps=  496 RMS= 0.94936E-03 Markov E=    -405.0286268     t=   473295.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117257  did not converge
Qu     117257 E=     -405.0366617494 steps=  985 RMS= 0.37741E-02 Markov E=    -405.0286330     t=   473299.9
Qu     117258 E=     -387.7517589951 steps=  871 RMS= 0.90777E-03 Markov E=    -405.0366617     t=   473303.5
Qu     117259 E=     -396.0662989878 steps=  516 RMS= 0.95429E-03 Markov E=    -405.0366617     t=   473305.3
Qu     117260 E=     -390.3419540230 steps=  682 RMS= 0.98240E-03 Markov E=    -405.0366617     t=   473308.0
Qu     117261 E=     -402.2192558697 steps=  789 RMS= 0.90540E-03 Markov E=    -405.0366617     t=   473311.2
Qu     117262 E=     -402.7936488061 steps=  369 RMS= 0.99568E-03 Markov E=    -405.0366617     t=   473312.3
Qu     117263 E=     -392.0976768631 steps=  897 RMS= 0.80697E-03 Markov E=    -402.7936488     t=   473316.2
Qu     117264 E=     -389.1305737176 steps=  646 RMS= 0.88140E-03 Markov E=    -402.7936488     t=   473318.6
Qu     117265 E=     -403.5896765284 steps=  475 RMS= 0.94754E-03 Markov E=    -402.7936488     t=   473320.2
Qu     117266 E=     -374.2509891586 steps=  640 RMS= 0.72313E-03 Markov E=    -403.5896765     t=   473322.7
Qu     117267 E=     -403.5896710770 steps=  453 RMS= 0.87932E-03 Markov E=    -403.5896765     t=   473324.2
Qu     117268 E=     -373.9777896204 steps=  769 RMS= 0.68404E-03 Markov E=    -403.5896711     t=   473327.2
Qu     117269 E=     -379.0336968045 steps=  712 RMS= 0.71504E-03 Markov E=    -403.5896711     t=   473330.0
Qu     117270 E=     -397.6238328167 steps=  862 RMS= 0.96165E-03 Markov E=    -403.5896711     t=   473333.7
Qu     117271 E=     -396.9802354231 steps=  359 RMS= 0.82890E-03 Markov E=    -403.5896711     t=   473334.7
Qu     117272 E=     -403.5896853487 steps=  530 RMS= 0.74523E-03 Markov E=    -403.5896711     t=   473336.6
Qu     117273 E=     -403.6059928970 steps=  779 RMS= 0.99859E-03 Markov E=    -403.5896853     t=   473339.8
WARNING - Quench  117274  did not converge
Qu     117274 E=  1458380.8556808500 steps=10000 RMS= 0.84295     Markov E=    -403.6059929     t=   473393.9
Qu     117275 E=     -393.7318336156 steps=  911 RMS= 0.82230E-03 Markov E=    -403.6059929     t=   473397.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117276  did not converge
Qu     117276 E=   606949.0494066639 steps= 5104 RMS= 0.10667E-01 Markov E=    -403.6059929     t=   473425.3
Qu     117277 E=     -387.5382310556 steps=  608 RMS= 0.86411E-03 Markov E=    -403.6059929     t=   473427.5
Qu     117278 E=     -403.9604555477 steps=  344 RMS= 0.86823E-03 Markov E=    -403.6059929     t=   473428.5
Qu     117279 E=     -403.9604612753 steps=  457 RMS= 0.90173E-03 Markov E=    -403.9604555     t=   473430.0
Qu     117280 E=   147698.2779984714 steps= 4709 RMS= 0.84900E-03 Markov E=    -403.9604613     t=   473455.5
Qu     117281 E=     -403.9603881958 steps=  463 RMS= 0.93758E-03 Markov E=    -403.9604613     t=   473457.0
Qu     117282 E=     -403.1681655134 steps=  536 RMS= 0.84697E-03 Markov E=    -403.9603882     t=   473458.9
Qu     117283 E=     -397.8017665273 steps=  398 RMS= 0.78051E-03 Markov E=    -403.9603882     t=   473460.1
Qu     117284 E=     -387.0551177542 steps=  708 RMS= 0.78185E-03 Markov E=    -403.9603882     t=   473462.9
Qu     117285 E=     -365.4204286508 steps=  732 RMS= 0.65343E-03 Markov E=    -403.9603882     t=   473465.8
Qu     117286 E=   151367.1242076324 steps= 3800 RMS= 0.94762E-03 Markov E=    -403.9603882     t=   473485.7
Qu     117287 E=     2094.4554514314 steps=  569 RMS= 0.93737E-03 Markov E=    -403.9603882     t=   473487.8
Qu     117288 E=     -389.9317468079 steps=  467 RMS= 0.87928E-03 Markov E=    -403.9603882     t=   473489.3
Qu     117289 E=     -403.9604621830 steps=  476 RMS= 0.98896E-03 Markov E=    -403.9603882     t=   473490.9
Qu     117290 E=     -389.6264824263 steps=  819 RMS= 0.72557E-03 Markov E=    -403.9604622     t=   473494.2
Qu     117291 E=     -402.1540309790 steps=  376 RMS= 0.77288E-03 Markov E=    -403.9604622     t=   473495.3
Qu     117292 E=     -391.3110690048 steps=  661 RMS= 0.85835E-03 Markov E=    -403.9604622     t=   473497.8
Qu     117293 E=     -378.4933400872 steps=  761 RMS= 0.96223E-03 Markov E=    -403.9604622     t=   473501.0
Qu     117294 E=     -399.7651513961 steps=  388 RMS= 0.94880E-03 Markov E=    -403.9604622     t=   473502.2
Qu     117295 E=     -403.9604603874 steps=  447 RMS= 0.96382E-03 Markov E=    -403.9604622     t=   473503.6
Qu     117296 E=     -403.9604678964 steps=  443 RMS= 0.96886E-03 Markov E=    -403.9604604     t=   473505.0
Qu     117297 E=     2121.7832473817 steps=  864 RMS= 0.72052E-03 Markov E=    -403.9604679     t=   473508.6
Qu     117298 E=     -396.6083067605 steps=  773 RMS= 0.74564E-03 Markov E=    -403.9604679     t=   473511.7
Qu     117299 E=     -400.3892334332 steps=  445 RMS= 0.85582E-03 Markov E=    -403.9604679     t=   473513.1
Qu     117300 E=     -386.8800450939 steps=  592 RMS= 0.88196E-03 Markov E=    -403.9604679     t=   473515.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     117301 E=     -403.9604477475 steps=  339 RMS= 0.94723E-03 Markov E=    -403.9604679     t=   473516.3
Qu     117302 E=     -401.2427172920 steps=  553 RMS= 0.92119E-03 Markov E=    -403.9604477     t=   473518.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117303  did not converge
Qu     117303 E=   402528.4749263821 steps= 7233 RMS= 0.36181E-02 Markov E=    -401.2427173     t=   473556.8
Qu     117304 E=     -384.7026085081 steps=  721 RMS= 0.80169E-03 Markov E=    -401.2427173     t=   473559.7
Qu     117305 E=     -403.1656241000 steps=  392 RMS= 0.98795E-03 Markov E=    -401.2427173     t=   473560.9
Qu     117306 E=     -395.6538552215 steps=  806 RMS= 0.92401E-03 Markov E=    -403.1656241     t=   473564.3
Qu     117307 E=     -403.9604562246 steps=  400 RMS= 0.91451E-03 Markov E=    -403.1656241     t=   473565.5
Qu     117308 E=     -396.6083384235 steps=  606 RMS= 0.93884E-03 Markov E=    -403.9604562     t=   473567.7
Qu     117309 E=     -389.0374278211 steps=  618 RMS= 0.70141E-03 Markov E=    -403.9604562     t=   473570.0
Qu     117310 E=     -403.9604666988 steps=  643 RMS= 0.99706E-03 Markov E=    -403.9604562     t=   473572.5
Qu     117311 E=     -403.1656349104 steps=  382 RMS= 0.87380E-03 Markov E=    -403.9604667     t=   473573.6
Qu     117312 E=     -392.6376370539 steps=  843 RMS= 0.55267E-03 Markov E=    -403.1656349     t=   473577.1
Qu     117313 E=     -400.0416800015 steps=  575 RMS= 0.87065E-03 Markov E=    -403.1656349     t=   473579.2
Qu     117314 E=     -398.3035761268 steps=  844 RMS= 0.82197E-03 Markov E=    -403.1656349     t=   473582.7
Qu     117315 E=     -385.6201323306 steps=  940 RMS= 0.97162E-03 Markov E=    -403.1656349     t=   473586.6
Qu     117316 E=     2983.8725087538 steps=  801 RMS= 0.88914E-03 Markov E=    -403.1656349     t=   473589.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117317  did not converge
Qu     117317 E=   604438.8349372963 steps= 7768 RMS= 0.23741E-01 Markov E=    -403.1656349     t=   473632.4
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     117318 E=     -396.6083549342 steps=  581 RMS= 0.75762E-03 Markov E=    -403.1656349     t=   473634.6
Qu     117319 E=     -403.9604710529 steps=  423 RMS= 0.99358E-03 Markov E=    -403.1656349     t=   473635.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117320  did not converge
Qu     117320 E=   148614.4292717449 steps= 4236 RMS= 0.17406E-02 Markov E=    -403.9604711     t=   473658.5
Qu     117321 E=     -403.9604621264 steps=  419 RMS= 0.91967E-03 Markov E=    -403.9604711     t=   473659.8
Qu     117322 E=     -402.1540403678 steps=  391 RMS= 0.96541E-03 Markov E=    -403.9604621     t=   473660.9
Qu     117323 E=     -381.9639604068 steps=  696 RMS= 0.97370E-03 Markov E=    -403.9604621     t=   473663.7
Qu     117324 E=     -391.3517362148 steps=  646 RMS= 0.92328E-03 Markov E=    -403.9604621     t=   473666.2
Qu     117325 E=     -388.1236151527 steps=  519 RMS= 0.92215E-03 Markov E=    -403.9604621     t=   473668.0
Qu     117326 E=     -400.0416764190 steps=  429 RMS= 0.75023E-03 Markov E=    -403.9604621     t=   473669.4
Qu     117327 E=     -402.2340366505 steps=  589 RMS= 0.88785E-03 Markov E=    -403.9604621     t=   473671.5
Qu     117328 E=     -381.7529227038 steps=  504 RMS= 0.98833E-03 Markov E=    -403.9604621     t=   473673.3
Qu     117329 E=     -378.9035838622 steps=  875 RMS= 0.95587E-03 Markov E=    -403.9604621     t=   473676.9
Qu     117330 E=     -403.1722812162 steps=  644 RMS= 0.92968E-03 Markov E=    -403.9604621     t=   473679.3
Qu     117331 E=     -395.8894808824 steps=  682 RMS= 0.80014E-03 Markov E=    -403.1722812     t=   473681.9
Qu     117332 E=     -395.5137111072 steps= 1040 RMS= 0.84030E-03 Markov E=    -403.1722812     t=   473686.4
Qu     117333 E=     -399.6848982052 steps=  837 RMS= 0.72051E-03 Markov E=    -403.1722812     t=   473689.8
Qu     117334 E=     -387.9439167061 steps=  515 RMS= 0.87267E-03 Markov E=    -403.1722812     t=   473691.6
Qu     117335 E=     -393.6693631057 steps=  807 RMS= 0.90490E-03 Markov E=    -403.1722812     t=   473694.9
Qu     117336 E=     -403.1656138018 steps=  308 RMS= 0.79193E-03 Markov E=    -403.1722812     t=   473695.7
Qu     117337 E=   416514.1910291869 steps= 6282 RMS= 0.83910E-03 Markov E=    -403.1656138     t=   473729.6
Qu     117338 E=     -385.5757569969 steps=  610 RMS= 0.64333E-03 Markov E=    -403.1656138     t=   473731.9
Qu     117339 E=     -396.6181587981 steps=  752 RMS= 0.74409E-03 Markov E=    -403.1656138     t=   473734.9
Qu     117340 E=     -391.4156722508 steps=  646 RMS= 0.76603E-03 Markov E=    -403.1656138     t=   473737.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117341  did not converge
Qu     117341 E=   147120.3730476646 steps=  141 RMS=  108.38     Markov E=    -403.1656138     t=   473738.4
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     117342 E=     -403.1656194777 steps=  409 RMS= 0.76150E-03 Markov E=    -403.1656138     t=   473739.6
Qu     117343 E=     -403.1656268459 steps=  374 RMS= 0.84463E-03 Markov E=    -403.1656195     t=   473740.7
Qu     117344 E=     -403.9604602339 steps=  399 RMS= 0.91881E-03 Markov E=    -403.1656268     t=   473741.9
Qu     117345 E=     2101.1147681542 steps=  686 RMS= 0.99423E-03 Markov E=    -403.9604602     t=   473744.6
Qu     117346 E=     -401.0614958380 steps=  642 RMS= 0.94813E-03 Markov E=    -403.9604602     t=   473747.1
Qu     117347 E=     -394.3859801074 steps=  623 RMS= 0.81194E-03 Markov E=    -403.9604602     t=   473749.4
Qu     117348 E=     -402.2789867243 steps=  629 RMS= 0.74196E-03 Markov E=    -403.9604602     t=   473751.8
Qu     117349 E=     -403.9604416780 steps=  675 RMS= 0.93820E-03 Markov E=    -403.9604602     t=   473754.4
Qu     117350 E=     -403.9604652121 steps=  649 RMS= 0.94287E-03 Markov E=    -403.9604417     t=   473757.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     117351 E=     -392.4552562135 steps=  767 RMS= 0.86996E-03 Markov E=    -403.9604652     t=   473760.1
Qu     117352 E=     -385.3757354196 steps=  774 RMS= 0.74169E-03 Markov E=    -403.9604652     t=   473763.2
Qu     117353 E=     -392.6520946064 steps=  568 RMS= 0.91609E-03 Markov E=    -403.9604652     t=   473765.2
Qu     117354 E=     -403.9604705268 steps=  607 RMS= 0.77348E-03 Markov E=    -403.9604652     t=   473767.4
Qu     117355 E=     -403.9603746995 steps=  405 RMS= 0.98297E-03 Markov E=    -403.9604705     t=   473768.7
Qu     117356 E=     -404.7498102817 steps=  728 RMS= 0.90441E-03 Markov E=    -403.9603747     t=   473771.7
Qu     117357 E=     -404.6722189450 steps=  890 RMS= 0.94033E-03 Markov E=    -404.7498103     t=   473775.4
Qu     117358 E=     -405.3501560585 steps=  555 RMS= 0.63162E-03 Markov E=    -404.6722189     t=   473777.4
Qu     117359 E=     -405.3501640672 steps=  381 RMS= 0.88716E-03 Markov E=    -405.3501561     t=   473778.5
Qu     117360 E=     -397.5767801634 steps=  811 RMS= 0.97288E-03 Markov E=    -405.3501641     t=   473781.9
Qu     117361 E=     -405.3501498052 steps=  485 RMS= 0.94943E-03 Markov E=    -405.3501641     t=   473783.5
Qu     117362 E=     -397.5767139563 steps=  652 RMS= 0.98895E-03 Markov E=    -405.3501498     t=   473786.0
Qu     117363 E=     -405.3501501475 steps=  325 RMS= 0.81924E-03 Markov E=    -405.3501498     t=   473786.9
Qu     117364 E=     -400.4268884505 steps=  591 RMS= 0.88449E-03 Markov E=    -405.3501501     t=   473789.1
Qu     117365 E=     -402.3330741349 steps=  356 RMS= 0.80361E-03 Markov E=    -405.3501501     t=   473790.2
Qu     117366 E=     -403.6255172177 steps=  351 RMS= 0.88462E-03 Markov E=    -405.3501501     t=   473791.1
Qu     117367 E=     -405.3501589148 steps=  399 RMS= 0.96652E-03 Markov E=    -403.6255172     t=   473792.3
Qu     117368 E=     -405.4025818825 steps=  448 RMS= 0.94172E-03 Markov E=    -405.3501589     t=   473793.8
Qu     117369 E=     -390.0126236525 steps=  782 RMS= 0.61686E-03 Markov E=    -405.4025819     t=   473796.9
Qu     117370 E=     -396.6854142852 steps=  541 RMS= 0.85474E-03 Markov E=    -405.4025819     t=   473798.9
Qu     117371 E=     -398.4776931683 steps=  706 RMS= 0.83429E-03 Markov E=    -405.4025819     t=   473801.6
Qu     117372 E=     -403.5621995860 steps=  465 RMS= 0.90143E-03 Markov E=    -405.4025819     t=   473803.1
Qu     117373 E=     -390.9180448394 steps=  735 RMS= 0.99832E-03 Markov E=    -405.4025819     t=   473805.9
Qu     117374 E=   146681.7252177728 steps= 3737 RMS= 0.92469E-03 Markov E=    -405.4025819     t=   473825.7
Qu     117375 E=     -404.0283266504 steps=  894 RMS= 0.88196E-03 Markov E=    -405.4025819     t=   473829.6
WARNING - Quench  117376  did not converge
Qu     117376 E=  2583724.1422590820 steps=10000 RMS=  2.3330     Markov E=    -405.4025819     t=   473884.2
Qu     117377 E=     -405.4025729421 steps=  412 RMS= 0.95039E-03 Markov E=    -405.4025819     t=   473885.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117378  did not converge
Qu     117378 E=  1752597.7303744510 steps= 8307 RMS= 0.16089E-01 Markov E=    -405.4025729     t=   473930.3
Qu     117379 E=     -403.6841407801 steps=  667 RMS= 0.70957E-03 Markov E=    -405.4025729     t=   473933.0
Qu     117380 E=     -392.5249404435 steps=  607 RMS= 0.82838E-03 Markov E=    -405.4025729     t=   473935.3
Qu     117381 E=     -394.4727821665 steps=  541 RMS= 0.84091E-03 Markov E=    -405.4025729     t=   473937.2
Qu     117382 E=     -394.7705909330 steps=  748 RMS= 0.87420E-03 Markov E=    -405.4025729     t=   473940.3
Qu     117383 E=     -398.5307302933 steps=  578 RMS= 0.63344E-03 Markov E=    -405.4025729     t=   473942.4
Qu     117384 E=     -404.6722778123 steps=  689 RMS= 0.97575E-03 Markov E=    -405.4025729     t=   473945.2
Qu     117385 E=     -387.5088419616 steps=  780 RMS= 0.52895E-03 Markov E=    -404.6722778     t=   473948.2
Qu     117386 E=     -392.5249570655 steps=  706 RMS= 0.90601E-03 Markov E=    -404.6722778     t=   473951.0
Qu     117387 E=     -401.0260555773 steps=  621 RMS= 0.91991E-03 Markov E=    -404.6722778     t=   473953.4
Qu     117388 E=     -387.7649006172 steps=  848 RMS= 0.60613E-03 Markov E=    -404.6722778     t=   473956.8
Qu     117389 E=     -404.6722537311 steps=  361 RMS= 0.87502E-03 Markov E=    -404.6722778     t=   473957.8
Qu     117390 E=     -398.6985230936 steps=  464 RMS= 0.78873E-03 Markov E=    -404.6722537     t=   473959.3
Qu     117391 E=     -402.2162421315 steps=  616 RMS= 0.86516E-03 Markov E=    -404.6722537     t=   473961.6
Qu     117392 E=     -400.6794489043 steps=  447 RMS= 0.98279E-03 Markov E=    -402.2162421     t=   473963.0
Qu     117393 E=     -397.7970782145 steps=  763 RMS= 0.83716E-03 Markov E=    -402.2162421     t=   473966.1
Qu     117394 E=     -395.0385369999 steps=  590 RMS= 0.88279E-03 Markov E=    -402.2162421     t=   473968.3
Qu     117395 E=     -389.8833986316 steps=  497 RMS= 0.75319E-03 Markov E=    -402.2162421     t=   473970.0
Qu     117396 E=     -405.3307222605 steps=  354 RMS= 0.80708E-03 Markov E=    -402.2162421     t=   473971.0
Qu     117397 E=     -405.2288494573 steps=  406 RMS= 0.94028E-03 Markov E=    -405.3307223     t=   473972.2
Qu     117398 E=     -404.1074274828 steps=  489 RMS= 0.98585E-03 Markov E=    -405.2288495     t=   473973.9
Qu     117399 E=     -385.9328349993 steps=  954 RMS= 0.62009E-03 Markov E=    -405.2288495     t=   473978.0
Qu     117400 E=     -391.3320404717 steps=  777 RMS= 0.82532E-03 Markov E=    -405.2288495     t=   473981.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     117401 E=     -393.2810014424 steps=  677 RMS= 0.86767E-03 Markov E=    -405.2288495     t=   473983.8
Qu     117402 E=     -396.8286925141 steps=  814 RMS= 0.97412E-03 Markov E=    -405.2288495     t=   473987.2
Qu     117403 E=     -402.9918191390 steps=  464 RMS= 0.91315E-03 Markov E=    -405.2288495     t=   473988.7
Qu     117404 E=     -402.4672169301 steps=  452 RMS= 0.93095E-03 Markov E=    -402.9918191     t=   473990.1
Qu     117405 E=     -402.4252734324 steps=  640 RMS= 0.78592E-03 Markov E=    -402.4672169     t=   473992.5
Qu     117406 E=     -379.7186736836 steps=  624 RMS= 0.88795E-03 Markov E=    -402.4252734     t=   473994.8
Qu     117407 E=     -402.4394496047 steps=  522 RMS= 0.96934E-03 Markov E=    -402.4252734     t=   473996.7
Qu     117408 E=     -402.6240533353 steps=  609 RMS= 0.89182E-03 Markov E=    -402.4394496     t=   473998.9
Qu     117409 E=     -398.8494444313 steps=  729 RMS= 0.62068E-03 Markov E=    -402.6240533     t=   474001.8
Qu     117410 E=     -402.6218888520 steps=  587 RMS= 0.92949E-03 Markov E=    -402.6240533     t=   474003.9
Qu     117411 E=     -393.3078634948 steps=  589 RMS= 0.94491E-03 Markov E=    -402.6218889     t=   474006.1
Qu     117412 E=     -386.4750942562 steps=  702 RMS= 0.97167E-03 Markov E=    -402.6218889     t=   474008.8
Qu     117413 E=     -402.8166014179 steps=  960 RMS= 0.89122E-03 Markov E=    -402.6218889     t=   474013.0
Qu     117414 E=     -400.8822771605 steps=  414 RMS= 0.59322E-03 Markov E=    -402.8166014     t=   474014.2
Qu     117415 E=     -390.6164157295 steps=  508 RMS= 0.98780E-03 Markov E=    -400.8822772     t=   474015.9
Qu     117416 E=     -400.8822659040 steps=  416 RMS= 0.82427E-03 Markov E=    -400.8822772     t=   474017.2
Qu     117417 E=     -385.6022155602 steps=  722 RMS= 0.47228E-03 Markov E=    -400.8822659     t=   474020.0
WARNING - Quench  117418  did not converge
Qu     117418 E=  2748859.1004535600 steps=10000 RMS= 0.66544     Markov E=    -400.8822659     t=   474073.5
Qu     117419 E=     -378.4023844844 steps=  507 RMS= 0.93647E-03 Markov E=    -400.8822659     t=   474075.2
Qu     117420 E=     -400.8712234860 steps=  387 RMS= 0.89323E-03 Markov E=    -400.8822659     t=   474076.4
Qu     117421 E=     -393.0393373227 steps=  665 RMS= 0.78336E-03 Markov E=    -400.8712235     t=   474078.9
WARNING - Quench  117422  did not converge
Qu     117422 E=   416580.3825370366 steps=10000 RMS= 0.46123     Markov E=    -400.8712235     t=   474132.2
Qu     117423 E=     -400.2128463582 steps=  739 RMS= 0.78745E-03 Markov E=    -400.8712235     t=   474135.1
Qu     117424 E=     -400.2128454992 steps=  653 RMS= 0.91384E-03 Markov E=    -400.2128464     t=   474137.6
Qu     117425 E=     -386.5422985584 steps=  755 RMS= 0.92823E-03 Markov E=    -400.2128455     t=   474140.6
Qu     117426 E=     -399.9817219581 steps=  468 RMS= 0.83223E-03 Markov E=    -400.2128455     t=   474142.2
Qu     117427 E=     -394.5019564900 steps=  824 RMS= 0.91195E-03 Markov E=    -399.9817220     t=   474145.5
Qu     117428 E=     -399.6426926774 steps=  369 RMS= 0.96674E-03 Markov E=    -399.9817220     t=   474146.6
Qu     117429 E=     -392.9745196999 steps=  694 RMS= 0.91368E-03 Markov E=    -399.9817220     t=   474149.3
Qu     117430 E=     -398.7390088007 steps=  570 RMS= 0.91053E-03 Markov E=    -399.9817220     t=   474151.3
Qu     117431 E=     -398.6554496665 steps=  639 RMS= 0.98453E-03 Markov E=    -398.7390088     t=   474153.7
Qu     117432 E=     -399.9946258739 steps=  470 RMS= 0.93687E-03 Markov E=    -398.6554497     t=   474155.3
Qu     117433 E=     -401.0265067712 steps=  468 RMS= 0.85859E-03 Markov E=    -399.9946259     t=   474156.9
Qu     117434 E=     -401.0265028714 steps=  413 RMS= 0.90467E-03 Markov E=    -401.0265068     t=   474158.1
Qu     117435 E=     -401.0264885580 steps=  391 RMS= 0.98644E-03 Markov E=    -401.0265029     t=   474159.3
Qu     117436 E=     2091.4222643593 steps=  544 RMS= 0.89063E-03 Markov E=    -401.0264886     t=   474161.3
Qu     117437 E=     -393.1696571062 steps=  517 RMS= 0.85312E-03 Markov E=    -401.0264886     t=   474163.1
Qu     117438 E=     -384.1010077171 steps= 1255 RMS= 0.90409E-03 Markov E=    -401.0264886     t=   474168.8
Qu     117439 E=     -395.2152848789 steps=  761 RMS= 0.95002E-03 Markov E=    -401.0264886     t=   474171.8
WARNING - Quench  117440  did not converge
Qu     117440 E=  1014326.0780976260 steps=10000 RMS=  1.8859     Markov E=    -401.0264886     t=   474226.1
Qu     117441 E=     -386.1062543695 steps=  536 RMS= 0.95745E-03 Markov E=    -401.0264886     t=   474228.0
Qu     117442 E=     -372.7200455199 steps=  645 RMS= 0.97440E-03 Markov E=    -401.0264886     t=   474230.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117443  did not converge
Qu     117443 E=     3223.6854271828 steps=   92 RMS=  18264.     Markov E=    -401.0264886     t=   474231.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle63.040 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     117444 E=     -394.8202765824 steps=  463 RMS= 0.91589E-03 Markov E=    -401.0264886     t=   474232.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117445  did not converge
Qu     117445 E=   552094.6305034686 steps= 7289 RMS= 0.26133E-02 Markov E=    -401.0264886     t=   474273.1
Qu     117446 E=     -395.5994376648 steps=  512 RMS= 0.83873E-03 Markov E=    -401.0264886     t=   474274.9
Qu     117447 E=     -395.6959423286 steps=  488 RMS= 0.81285E-03 Markov E=    -401.0264886     t=   474276.5
Qu     117448 E=     -399.7232375983 steps=  429 RMS= 0.98132E-03 Markov E=    -401.0264886     t=   474277.9
Qu     117449 E=     -400.8470870577 steps=  611 RMS= 0.92106E-03 Markov E=    -399.7232376     t=   474280.2
Qu     117450 E=     -399.7232495581 steps=  708 RMS= 0.92022E-03 Markov E=    -400.8470871     t=   474283.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     117451 E=     -381.2777501097 steps=  728 RMS= 0.98302E-03 Markov E=    -400.8470871     t=   474286.0
Qu     117452 E=     -383.2601430587 steps=  807 RMS= 0.90290E-03 Markov E=    -400.8470871     t=   474289.2
Qu     117453 E=     -399.7232473884 steps=  485 RMS= 0.84719E-03 Markov E=    -400.8470871     t=   474290.8
Qu     117454 E=     -384.2677362554 steps=  491 RMS= 0.99937E-03 Markov E=    -400.8470871     t=   474292.4
Qu     117455 E=     -400.4408473140 steps=  479 RMS= 0.84855E-03 Markov E=    -400.8470871     t=   474294.0
Qu     117456 E=     -378.6182000470 steps=  738 RMS= 0.87039E-03 Markov E=    -400.4408473     t=   474296.9
Qu     117457 E=     -394.2729055126 steps=  684 RMS= 0.74217E-03 Markov E=    -400.4408473     t=   474299.6
Qu     117458 E=     -388.2111774592 steps=  674 RMS= 0.91852E-03 Markov E=    -400.4408473     t=   474302.2
Qu     117459 E=     -395.9849904031 steps=  488 RMS= 0.79803E-03 Markov E=    -400.4408473     t=   474303.9
Qu     117460 E=     -395.9305692586 steps=  681 RMS= 0.95643E-03 Markov E=    -400.4408473     t=   474306.5
Qu     117461 E=     -397.3058999459 steps=  695 RMS= 0.79175E-03 Markov E=    -400.4408473     t=   474309.2
Qu     117462 E=     -399.7232470047 steps=  480 RMS= 0.68290E-03 Markov E=    -400.4408473     t=   474310.8
Qu     117463 E=     -394.3881137678 steps=  842 RMS= 0.94194E-03 Markov E=    -399.7232470     t=   474314.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117464  did not converge
Qu     117464 E=     -380.3710333439 steps=  998 RMS= 0.52982E-02 Markov E=    -399.7232470     t=   474318.5
Qu     117465 E=     -392.0979839083 steps=  980 RMS= 0.92388E-03 Markov E=    -399.7232470     t=   474322.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117466  did not converge
Qu     117466 E=   552134.2781311799 steps= 7550 RMS= 0.63095E-02 Markov E=    -399.7232470     t=   474364.0
Qu     117467 E=     -390.8469361430 steps=  529 RMS= 0.93060E-03 Markov E=    -399.7232470     t=   474365.8
Qu     117468 E=     -394.0448596655 steps=  486 RMS= 0.84620E-03 Markov E=    -399.7232470     t=   474367.5
Qu     117469 E=     -397.9916231416 steps=  909 RMS= 0.95845E-03 Markov E=    -394.0448597     t=   474371.3
Qu     117470 E=     -398.1745956244 steps=  428 RMS= 0.77756E-03 Markov E=    -397.9916231     t=   474372.7
Qu     117471 E=     -395.5703982975 steps=  711 RMS= 0.72978E-03 Markov E=    -398.1745956     t=   474375.5
Qu     117472 E=     -398.7633502537 steps=  920 RMS= 0.87859E-03 Markov E=    -398.1745956     t=   474379.5
Qu     117473 E=     -385.6342201346 steps=  508 RMS= 0.92125E-03 Markov E=    -398.7633503     t=   474381.3
Qu     117474 E=     -378.0605960471 steps=  472 RMS= 0.98981E-03 Markov E=    -398.7633503     t=   474382.8
Qu     117475 E=     3287.0676435333 steps= 1171 RMS= 0.84436E-03 Markov E=    -398.7633503     t=   474388.1
Qu     117476 E=     -398.7633459812 steps=  572 RMS= 0.89868E-03 Markov E=    -398.7633503     t=   474390.2
Qu     117477 E=     -398.9465019592 steps=  668 RMS= 0.88263E-03 Markov E=    -398.7633460     t=   474392.8
Qu     117478 E=     -390.1690125111 steps=  647 RMS= 0.92530E-03 Markov E=    -398.9465020     t=   474395.2
Qu     117479 E=     -398.9464732191 steps=  314 RMS= 0.83776E-03 Markov E=    -398.9465020     t=   474396.1
Qu     117480 E=     -385.6223260672 steps=  542 RMS= 0.95559E-03 Markov E=    -398.9464732     t=   474398.0
Qu     117481 E=   149402.8130853263 steps= 5028 RMS= 0.74752E-03 Markov E=    -398.9464732     t=   474424.4
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     117482 E=     -398.9464998691 steps=  364 RMS= 0.92916E-03 Markov E=    -398.9464732     t=   474425.4
Qu     117483 E=     -398.9464893856 steps=  356 RMS= 0.78670E-03 Markov E=    -398.9464999     t=   474426.4
Qu     117484 E=     -371.0630257936 steps=  840 RMS= 0.69312E-03 Markov E=    -398.9464894     t=   474429.9
Qu     117485 E=     -396.0685124142 steps=  795 RMS= 0.68417E-03 Markov E=    -398.9464894     t=   474433.1
Qu     117486 E=     -396.0671546662 steps=  400 RMS= 0.98437E-03 Markov E=    -396.0685124     t=   474434.3
Qu     117487 E=     -389.5296942833 steps=  695 RMS= 0.82456E-03 Markov E=    -396.0671547     t=   474437.1
Qu     117488 E=     -380.0701941732 steps=  941 RMS= 0.93886E-03 Markov E=    -396.0671547     t=   474441.1
Qu     117489 E=     -396.0671498491 steps=  351 RMS= 0.90216E-03 Markov E=    -396.0671547     t=   474442.1
Qu     117490 E=     -394.0308071714 steps=  717 RMS= 0.59649E-03 Markov E=    -396.0671498     t=   474445.0
Qu     117491 E=     -394.0308274018 steps=  404 RMS= 0.73072E-03 Markov E=    -394.0308072     t=   474446.2
Qu     117492 E=     -379.5914595860 steps=  581 RMS= 0.85396E-03 Markov E=    -394.0308274     t=   474448.3
Qu     117493 E=     -387.9613845912 steps=  473 RMS= 0.71526E-03 Markov E=    -394.0308274     t=   474449.8
Qu     117494 E=     -392.6425740886 steps=  537 RMS= 0.81309E-03 Markov E=    -394.0308274     t=   474451.7
Qu     117495 E=     -377.9507291214 steps=  807 RMS= 0.57368E-03 Markov E=    -394.0308274     t=   474455.1
Qu     117496 E=     -388.4947372573 steps= 1260 RMS= 0.85954E-03 Markov E=    -394.0308274     t=   474460.8
Qu     117497 E=     -379.2668020800 steps=  883 RMS= 0.84836E-03 Markov E=    -394.0308274     t=   474464.5
Qu     117498 E=     -396.5156993675 steps=  733 RMS= 0.73539E-03 Markov E=    -394.0308274     t=   474467.4
Qu     117499 E=     -396.5145979982 steps=  477 RMS= 0.91822E-03 Markov E=    -396.5156994     t=   474468.9
Qu     117500 E=     -376.1129912645 steps=  652 RMS= 0.97198E-03 Markov E=    -396.5145980     t=   474471.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     117501 E=     -396.0671464928 steps=  488 RMS= 0.90449E-03 Markov E=    -396.5145980     t=   474473.0
Qu     117502 E=     -396.5145942504 steps=  432 RMS= 0.84571E-03 Markov E=    -396.0671465     t=   474474.4
Qu     117503 E=     -387.4021423078 steps=  794 RMS= 0.64980E-03 Markov E=    -396.5145943     t=   474477.6
WARNING - Quench  117504  did not converge
Qu     117504 E=   965766.8486857807 steps=10000 RMS=  2.6503     Markov E=    -396.5145943     t=   474532.0
Qu     117505 E=     -387.4119019477 steps=  443 RMS= 0.99581E-03 Markov E=    -396.5145943     t=   474533.5
Qu     117506 E=     3274.5114349041 steps= 1027 RMS= 0.92195E-03 Markov E=    -396.5145943     t=   474538.1
Qu     117507 E=     -378.4777841546 steps=  805 RMS= 0.93194E-03 Markov E=    -396.5145943     t=   474541.4
Qu     117508 E=     -392.6425699977 steps=  722 RMS= 0.91083E-03 Markov E=    -396.5145943     t=   474544.4
Qu     117509 E=     -388.3921834947 steps=  465 RMS= 0.99683E-03 Markov E=    -396.5145943     t=   474545.9
Qu     117510 E=     -396.0671735908 steps=  346 RMS= 0.99018E-03 Markov E=    -396.5145943     t=   474546.9
Qu     117511 E=     -384.9329069682 steps=  728 RMS= 0.91644E-03 Markov E=    -396.0671736     t=   474549.9
Qu     117512 E=     -385.2215968074 steps=  895 RMS= 0.85486E-03 Markov E=    -396.0671736     t=   474553.6
Qu     117513 E=     -386.4767344728 steps=  867 RMS= 0.96374E-03 Markov E=    -396.0671736     t=   474557.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117514  did not converge
Qu     117514 E=     -383.3282632471 steps=  994 RMS= 0.16958     Markov E=    -396.0671736     t=   474561.4
Qu     117515 E=     -379.6963598246 steps=  770 RMS= 0.76648E-03 Markov E=    -396.0671736     t=   474564.2
Qu     117516 E=     -396.0667764576 steps=  445 RMS= 0.81294E-03 Markov E=    -396.0671736     t=   474565.6
Qu     117517 E=     -383.2519295881 steps=  575 RMS= 0.97708E-03 Markov E=    -396.0667765     t=   474567.6
Qu     117518 E=     -391.3728873450 steps=  520 RMS= 0.85472E-03 Markov E=    -396.0667765     t=   474569.4
Qu     117519 E=     -398.7105436254 steps=  463 RMS= 0.95173E-03 Markov E=    -396.0667765     t=   474570.9
Qu     117520 E=     -398.7108496846 steps=  501 RMS= 0.87222E-03 Markov E=    -398.7105436     t=   474572.6
Qu     117521 E=     -375.3580636639 steps=  817 RMS= 0.81969E-03 Markov E=    -398.7108497     t=   474575.9
Qu     117522 E=     -382.0989872449 steps=  695 RMS= 0.93811E-03 Markov E=    -398.7108497     t=   474578.7
Qu     117523 E=     -379.0406578459 steps=  628 RMS= 0.97729E-03 Markov E=    -398.7108497     t=   474581.1
Qu     117524 E=     2796.5882236253 steps=  779 RMS= 0.97119E-03 Markov E=    -398.7108497     t=   474584.4
Qu     117525 E=     -398.7108423195 steps=  404 RMS= 0.96931E-03 Markov E=    -398.7108497     t=   474585.6
Qu     117526 E=     -391.8720132609 steps=  590 RMS= 0.97090E-03 Markov E=    -398.7108423     t=   474587.8
Qu     117527 E=     -398.7108358919 steps=  440 RMS= 0.99993E-03 Markov E=    -398.7108423     t=   474589.2
Qu     117528 E=     -398.4209506659 steps=  665 RMS= 0.79511E-03 Markov E=    -398.7108359     t=   474591.8
Qu     117529 E=     -391.6620194046 steps=  725 RMS= 0.89576E-03 Markov E=    -398.4209507     t=   474594.7
Qu     117530 E=     -398.4233669260 steps=  553 RMS= 0.79340E-03 Markov E=    -398.4209507     t=   474596.7
Qu     117531 E=     -384.6312997728 steps=  783 RMS= 0.84503E-03 Markov E=    -398.4233669     t=   474599.6
Qu     117532 E=     -398.9913984196 steps=  401 RMS= 0.71313E-03 Markov E=    -398.4233669     t=   474600.8
Qu     117533 E=     -399.3190053198 steps=  837 RMS= 0.90432E-03 Markov E=    -398.9913984     t=   474604.2
Qu     117534 E=   147936.2375308776 steps= 4926 RMS= 0.97707E-03 Markov E=    -399.3190053     t=   474630.3
Qu     117535 E=     -398.9914318333 steps=  553 RMS= 0.83314E-03 Markov E=    -399.3190053     t=   474632.3
Qu     117536 E=     -398.9914071246 steps=  398 RMS= 0.86295E-03 Markov E=    -398.9914318     t=   474633.5
Qu     117537 E=   146689.6967496770 steps= 4405 RMS= 0.83367E-03 Markov E=    -398.9914071     t=   474656.8
Qu     117538 E=     -398.9914278445 steps=  443 RMS= 0.92672E-03 Markov E=    -398.9914071     t=   474658.2
Qu     117539 E=     -382.5499393624 steps=  890 RMS= 0.72891E-03 Markov E=    -398.9914278     t=   474662.0
WARNING - Quench  117540  did not converge
Qu     117540 E=   562375.6451140563 steps=10000 RMS=  1.9404     Markov E=    -398.9914278     t=   474715.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117541  did not converge
Qu     117541 E=     -386.0008289716 steps=  986 RMS= 0.15294E-01 Markov E=    -398.9914278     t=   474719.8
Qu     117542 E=     -369.0712824037 steps=  923 RMS= 0.45746E-03 Markov E=    -398.9914278     t=   474723.6
Qu     117543 E=     -389.8481732701 steps=  380 RMS= 0.68205E-03 Markov E=    -398.9914278     t=   474724.8
Qu     117544 E=     -385.0271289887 steps=  702 RMS= 0.74918E-03 Markov E=    -398.9914278     t=   474727.5
Qu     117545 E=     -391.1015369463 steps=  815 RMS= 0.90743E-03 Markov E=    -398.9914278     t=   474730.9
Qu     117546 E=     -393.6590043336 steps=  579 RMS= 0.89603E-03 Markov E=    -398.9914278     t=   474733.0
Qu     117547 E=     -398.9914186633 steps=  426 RMS= 0.97499E-03 Markov E=    -398.9914278     t=   474734.3
Qu     117548 E=   146673.1000540617 steps= 4074 RMS= 0.95926E-03 Markov E=    -398.9914187     t=   474756.3
Qu     117549 E=     -398.7234672281 steps=  760 RMS= 0.93218E-03 Markov E=    -398.9914187     t=   474759.4
Qu     117550 E=     -385.5482000069 steps=  745 RMS= 0.91638E-03 Markov E=    -398.7234672     t=   474762.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     117551 E=     -393.3359046961 steps=  661 RMS= 0.87586E-03 Markov E=    -398.7234672     t=   474765.0
Qu     117552 E=     -398.6204173998 steps=  482 RMS= 0.94942E-03 Markov E=    -398.7234672     t=   474766.6
Qu     117553 E=     2083.3179125493 steps=  659 RMS= 0.69855E-03 Markov E=    -398.6204174     t=   474769.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117554  did not converge
Qu     117554 E=     -390.2171434750 steps=  985 RMS= 0.86702E-02 Markov E=    -398.6204174     t=   474773.6
Qu     117555 E=     -398.7108120765 steps=  457 RMS= 0.97963E-03 Markov E=    -398.6204174     t=   474775.1
Qu     117556 E=     -392.6425580684 steps=  475 RMS= 0.81226E-03 Markov E=    -398.7108121     t=   474776.7
Qu     117557 E=     -398.7107623347 steps=  509 RMS= 0.93632E-03 Markov E=    -398.7108121     t=   474778.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117558  did not converge
Qu     117558 E=   560232.1955523499 steps= 7409 RMS= 0.80210E-01 Markov E=    -398.7107623     t=   474819.4
Qu     117559 E=     -399.1442886913 steps=  785 RMS= 0.99539E-03 Markov E=    -398.7107623     t=   474822.6
Qu     117560 E=     -392.4603767912 steps=  667 RMS= 0.96337E-03 Markov E=    -399.1442887     t=   474825.2
Qu     117561 E=     -377.5346868435 steps=  679 RMS= 0.95404E-03 Markov E=    -399.1442887     t=   474827.8
Qu     117562 E=     -399.1442714834 steps=  466 RMS= 0.85147E-03 Markov E=    -399.1442887     t=   474829.3
Qu     117563 E=     -399.1442744100 steps=  423 RMS= 0.83578E-03 Markov E=    -399.1442715     t=   474830.6
Qu     117564 E=     -400.0637837040 steps=  817 RMS= 0.70572E-03 Markov E=    -399.1442744     t=   474834.0
Qu     117565 E=     -400.0201390588 steps=  375 RMS= 0.96474E-03 Markov E=    -400.0637837     t=   474835.1
Qu     117566 E=     -391.1585456926 steps=  621 RMS= 0.95026E-03 Markov E=    -400.0201391     t=   474837.4
Qu     117567 E=     -400.0201185944 steps=  615 RMS= 0.91594E-03 Markov E=    -400.0201391     t=   474839.7
Qu     117568 E=     -396.7973533925 steps=  658 RMS= 0.68690E-03 Markov E=    -400.0201186     t=   474842.3
Qu     117569 E=     -388.0849861279 steps=  677 RMS= 0.98611E-03 Markov E=    -400.0201186     t=   474844.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117570  did not converge
Qu     117570 E=   713376.5228914570 steps= 6510 RMS= 0.87934E-02 Markov E=    -400.0201186     t=   474879.9
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     117571 E=     -386.8608332999 steps= 1348 RMS= 0.89309E-03 Markov E=    -400.0201186     t=   474885.9
Qu     117572 E=     -387.4412478289 steps=  464 RMS= 0.93241E-03 Markov E=    -400.0201186     t=   474887.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117573  did not converge
Qu     117573 E=     1276.9972559600 steps=   86 RMS=  21633.     Markov E=    -400.0201186     t=   474888.3
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP  11 in SEG  1 has failed the amide bond check with angle61.703 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle93.257 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     117574 E=     -383.5244771044 steps=  927 RMS= 0.79754E-03 Markov E=    -400.0201186     t=   474892.1
Qu     117575 E=     -400.0201568840 steps=  545 RMS= 0.95872E-03 Markov E=    -400.0201186     t=   474894.1
Qu     117576 E=     -376.5959836477 steps=  848 RMS= 0.85121E-03 Markov E=    -400.0201569     t=   474897.6
Qu     117577 E=     -392.3050644881 steps=  637 RMS= 0.94337E-03 Markov E=    -400.0201569     t=   474900.1
Qu     117578 E=     -388.6257198163 steps=  725 RMS= 0.81930E-03 Markov E=    -400.0201569     t=   474903.0
Qu     117579 E=     -386.0444230922 steps=  681 RMS= 0.82262E-03 Markov E=    -400.0201569     t=   474905.5
Qu     117580 E=     -392.8799047091 steps=  789 RMS= 0.88597E-03 Markov E=    -400.0201569     t=   474908.7
Qu     117581 E=     -375.2196215830 steps=  744 RMS= 0.63606E-03 Markov E=    -400.0201569     t=   474911.5
Qu     117582 E=     -393.0767494481 steps=  755 RMS= 0.81206E-03 Markov E=    -400.0201569     t=   474914.5
Qu     117583 E=     -396.2999824107 steps=  784 RMS= 0.87921E-03 Markov E=    -400.0201569     t=   474917.7
Qu     117584 E=     -400.0053060419 steps=  658 RMS= 0.90779E-03 Markov E=    -396.2999824     t=   474920.3
Qu     117585 E=     -392.3802147305 steps= 1104 RMS= 0.61589E-03 Markov E=    -400.0053060     t=   474925.2
Qu     117586 E=     -402.1782707460 steps=  372 RMS= 0.73581E-03 Markov E=    -400.0053060     t=   474926.2
Qu     117587 E=     -403.4015672253 steps=  415 RMS= 0.99155E-03 Markov E=    -402.1782707     t=   474927.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117588  did not converge
Qu     117588 E=   429943.9664045217 steps= 5859 RMS= 0.15572E-02 Markov E=    -403.4015672     t=   474959.0
Qu     117589 E=     -396.6456426476 steps=  484 RMS= 0.97256E-03 Markov E=    -403.4015672     t=   474960.6
Qu     117590 E=     -387.2083691233 steps=  522 RMS= 0.92166E-03 Markov E=    -403.4015672     t=   474962.4
Qu     117591 E=     -378.8325334209 steps=  777 RMS= 0.68280E-03 Markov E=    -403.4015672     t=   474965.5
Qu     117592 E=     -395.5711578817 steps=  441 RMS= 0.94859E-03 Markov E=    -403.4015672     t=   474967.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117593  did not converge
Qu     117593 E=  1271681.2752368720 steps= 9527 RMS= 0.20703E-01 Markov E=    -403.4015672     t=   475019.3
Qu     117594 E=     -384.6600031807 steps=  583 RMS= 0.92143E-03 Markov E=    -403.4015672     t=   475021.3
Qu     117595 E=     -403.5143440694 steps=  545 RMS= 0.98858E-03 Markov E=    -403.4015672     t=   475023.3
Qu     117596 E=     -372.7541267763 steps=  635 RMS= 0.81991E-03 Markov E=    -403.5143441     t=   475025.6
Qu     117597 E=     -402.1782803074 steps=  481 RMS= 0.82179E-03 Markov E=    -403.5143441     t=   475027.2
Qu     117598 E=     -402.1783399965 steps=  685 RMS= 0.50785E-03 Markov E=    -403.5143441     t=   475029.9
Qu     117599 E=     -378.6726453465 steps=  761 RMS= 0.92975E-03 Markov E=    -403.5143441     t=   475033.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117600  did not converge
Qu     117600 E=   600765.9084466955 steps= 8392 RMS= 0.15982E-01 Markov E=    -403.5143441     t=   475079.4
TRP   2 in SEG  1 has failed the amide bond check with angle68.929 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     117601 E=     -405.4346081990 steps=  689 RMS= 0.89898E-03 Markov E=    -403.5143441     t=   475082.1
Qu     117602 E=     -398.5222738200 steps=  773 RMS= 0.94525E-03 Markov E=    -405.4346082     t=   475085.3
Qu     117603 E=     -400.6794394735 steps=  526 RMS= 0.95084E-03 Markov E=    -405.4346082     t=   475087.1
Qu     117604 E=     -388.1994918364 steps=  738 RMS= 0.78049E-03 Markov E=    -405.4346082     t=   475089.9
Qu     117605 E=     -398.6733613499 steps=  723 RMS= 0.81344E-03 Markov E=    -405.4346082     t=   475092.8
Qu     117606 E=     -389.0708955130 steps=  411 RMS= 0.98210E-03 Markov E=    -405.4346082     t=   475094.1
Qu     117607 E=     -399.9480422881 steps=  715 RMS= 0.98636E-03 Markov E=    -405.4346082     t=   475096.9
Qu     117608 E=     -371.7852623384 steps=  776 RMS= 0.91860E-03 Markov E=    -399.9480423     t=   475100.0
Qu     117609 E=     -400.4855524503 steps=  447 RMS= 0.99905E-03 Markov E=    -399.9480423     t=   475101.5
Qu     117610 E=     -400.4855508229 steps=  513 RMS= 0.91671E-03 Markov E=    -400.4855525     t=   475103.3
Qu     117611 E=     -391.6301706386 steps=  653 RMS= 0.86837E-03 Markov E=    -400.4855508     t=   475105.8
Qu     117612 E=     -400.4855575158 steps=  477 RMS= 0.83692E-03 Markov E=    -400.4855508     t=   475107.4
Qu     117613 E=     -389.4637746256 steps=  659 RMS= 0.72419E-03 Markov E=    -400.4855575     t=   475110.0
Qu     117614 E=     -400.4855557004 steps=  444 RMS= 0.84984E-03 Markov E=    -400.4855575     t=   475111.4
Qu     117615 E=     -397.8604791270 steps=  707 RMS= 0.89066E-03 Markov E=    -400.4855557     t=   475114.2
Qu     117616 E=     -383.4014749519 steps=  850 RMS= 0.56680E-03 Markov E=    -400.4855557     t=   475117.7
Qu     117617 E=     -399.8286270247 steps=  628 RMS= 0.87222E-03 Markov E=    -400.4855557     t=   475120.1
Qu     117618 E=     -393.5564229245 steps=  599 RMS= 0.94493E-03 Markov E=    -399.8286270     t=   475122.4
Qu     117619 E=     -396.3805200632 steps=  674 RMS= 0.90531E-03 Markov E=    -399.8286270     t=   475125.1
Qu     117620 E=     -391.3607148426 steps=  982 RMS= 0.57593E-03 Markov E=    -399.8286270     t=   475129.3
Qu     117621 E=     -395.0269091221 steps=  826 RMS= 0.96763E-03 Markov E=    -399.8286270     t=   475132.8
Qu     117622 E=     -391.2106387217 steps=  452 RMS= 0.91593E-03 Markov E=    -399.8286270     t=   475134.2
Qu     117623 E=     -397.4893362001 steps=  589 RMS= 0.56083E-03 Markov E=    -399.8286270     t=   475136.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117624  did not converge
Qu     117624 E=   965762.6062288658 steps= 6900 RMS= 0.85217E-01 Markov E=    -397.4893362     t=   475173.7
Qu     117625 E=     -395.0901975175 steps=  573 RMS= 0.91300E-03 Markov E=    -397.4893362     t=   475175.8
Qu     117626 E=     -389.3661018729 steps=  644 RMS= 0.83425E-03 Markov E=    -397.4893362     t=   475178.3
Qu     117627 E=     -385.8079015892 steps=  696 RMS= 0.82001E-03 Markov E=    -397.4893362     t=   475181.0
Qu     117628 E=     -370.8358429523 steps=  841 RMS= 0.96935E-03 Markov E=    -397.4893362     t=   475184.2
WARNING - Quench  117629  did not converge
Qu     117629 E=  1009203.7239210170 steps=10000 RMS= 0.15336     Markov E=    -397.4893362     t=   475236.9
Qu     117630 E=     -384.2196111306 steps=  564 RMS= 0.95775E-03 Markov E=    -397.4893362     t=   475238.9
Qu     117631 E=     -382.7543372624 steps=  840 RMS= 0.74376E-03 Markov E=    -397.4893362     t=   475242.0
Qu     117632 E=     -384.4235675199 steps=  602 RMS= 0.73888E-03 Markov E=    -397.4893362     t=   475244.2
WARNING - Quench  117633  did not converge
Qu     117633 E=   389367.2812450845 steps=10000 RMS= 0.64318     Markov E=    -397.4893362     t=   475297.9
Qu     117634 E=     -381.4440959027 steps=  758 RMS= 0.88167E-03 Markov E=    -397.4893362     t=   475300.9
Qu     117635 E=     -394.6251229530 steps=  640 RMS= 0.94586E-03 Markov E=    -397.4893362     t=   475303.3
Qu     117636 E=     -386.2364172737 steps=  426 RMS= 0.83404E-03 Markov E=    -397.4893362     t=   475304.6
Qu     117637 E=     -374.2674927284 steps=  885 RMS= 0.68232E-03 Markov E=    -397.4893362     t=   475308.3
Qu     117638 E=     -396.3805533108 steps=  469 RMS= 0.77350E-03 Markov E=    -397.4893362     t=   475309.8
Qu     117639 E=     -369.2934816685 steps=  698 RMS= 0.89065E-03 Markov E=    -396.3805533     t=   475312.5
Qu     117640 E=     -393.5320841282 steps=  733 RMS= 0.62606E-03 Markov E=    -396.3805533     t=   475315.4
WARNING - Quench  117641  did not converge
Qu     117641 E=  1271688.8350404300 steps=10000 RMS=  1.0935     Markov E=    -396.3805533     t=   475370.1
Qu     117642 E=     -389.4581394832 steps=  638 RMS= 0.83968E-03 Markov E=    -396.3805533     t=   475372.5
WARNING - Quench  117643  did not converge
Qu     117643 E=  1013199.0311055890 steps=10000 RMS=  8.5033     Markov E=    -396.3805533     t=   475427.0
Qu     117644 E=     -393.1851823168 steps=  621 RMS= 0.75504E-03 Markov E=    -396.3805533     t=   475429.4
Qu     117645 E=     -394.5569295899 steps=  519 RMS= 0.87063E-03 Markov E=    -396.3805533     t=   475431.2
Qu     117646 E=     -396.3805753266 steps=  428 RMS= 0.96314E-03 Markov E=    -396.3805533     t=   475432.5
Qu     117647 E=     -396.3805531479 steps=  381 RMS= 0.99229E-03 Markov E=    -396.3805753     t=   475433.6
Qu     117648 E=     -399.9614992424 steps=  685 RMS= 0.76622E-03 Markov E=    -396.3805531     t=   475436.3
Qu     117649 E=     -398.0263211838 steps=  575 RMS= 0.88454E-03 Markov E=    -399.9614992     t=   475438.5
Qu     117650 E=     -397.4893248860 steps=  482 RMS= 0.97084E-03 Markov E=    -399.9614992     t=   475440.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     117651 E=     -400.5489277176 steps=  427 RMS= 0.88670E-03 Markov E=    -397.4893249     t=   475441.4
Qu     117652 E=     -372.5241462698 steps=  520 RMS= 0.94204E-03 Markov E=    -400.5489277     t=   475443.1
Qu     117653 E=     -400.2973563829 steps=  540 RMS= 0.91802E-03 Markov E=    -400.5489277     t=   475445.0
Qu     117654 E=     -386.8343279619 steps=  685 RMS= 0.78577E-03 Markov E=    -400.2973564     t=   475447.7
Qu     117655 E=     -398.1138691014 steps=  468 RMS= 0.94125E-03 Markov E=    -400.2973564     t=   475449.2
Qu     117656 E=     -381.3530220860 steps=  976 RMS= 0.91281E-03 Markov E=    -400.2973564     t=   475453.2
Qu     117657 E=     -382.7386951022 steps=  508 RMS= 0.86744E-03 Markov E=    -400.2973564     t=   475454.9
Qu     117658 E=     -401.3885185037 steps=  527 RMS= 0.83165E-03 Markov E=    -400.2973564     t=   475456.7
Qu     117659 E=     -391.9171210998 steps=  942 RMS= 0.88339E-03 Markov E=    -401.3885185     t=   475460.7
Qu     117660 E=     -402.2832049052 steps=  413 RMS= 0.88471E-03 Markov E=    -401.3885185     t=   475462.0
Qu     117661 E=     -401.1804437577 steps=  389 RMS= 0.98680E-03 Markov E=    -402.2832049     t=   475463.1
Qu     117662 E=     -381.3681063849 steps=  492 RMS= 0.77364E-03 Markov E=    -401.1804438     t=   475464.7
Qu     117663 E=     -390.8645374262 steps=  757 RMS= 0.76892E-03 Markov E=    -401.1804438     t=   475467.6
Qu     117664 E=     -400.2148965121 steps=  467 RMS= 0.85045E-03 Markov E=    -401.1804438     t=   475469.1
Qu     117665 E=     -368.4170243740 steps=  930 RMS= 0.74172E-03 Markov E=    -400.2148965     t=   475473.2
Qu     117666 E=     -394.7424564621 steps=  457 RMS= 0.84051E-03 Markov E=    -400.2148965     t=   475474.7
Qu     117667 E=     -392.7831507807 steps=  891 RMS= 0.80728E-03 Markov E=    -400.2148965     t=   475478.3
Qu     117668 E=     -400.2148950375 steps=  335 RMS= 0.98732E-03 Markov E=    -400.2148965     t=   475479.2
Qu     117669 E=     -400.1168926075 steps=  679 RMS= 0.70947E-03 Markov E=    -400.2148950     t=   475481.8
Qu     117670 E=     -400.1168756961 steps=  445 RMS= 0.96829E-03 Markov E=    -400.1168926     t=   475483.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117671  did not converge
Qu     117671 E=   555057.8469589625 steps=  178 RMS=  123.44     Markov E=    -400.1168757     t=   475484.4
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     117672 E=     -401.1804536021 steps=  375 RMS= 0.91682E-03 Markov E=    -400.1168757     t=   475485.5
Qu     117673 E=     -395.1841348378 steps=  600 RMS= 0.99390E-03 Markov E=    -401.1804536     t=   475487.7
Qu     117674 E=     -387.7083225742 steps=  636 RMS= 0.99810E-03 Markov E=    -395.1841348     t=   475490.0
Qu     117675 E=     -395.1841378975 steps=  432 RMS= 0.77416E-03 Markov E=    -395.1841348     t=   475491.4
Qu     117676 E=     -397.0720639419 steps=  373 RMS= 0.83731E-03 Markov E=    -395.1841379     t=   475492.4
Qu     117677 E=     -394.9045658375 steps=  452 RMS= 0.78314E-03 Markov E=    -397.0720639     t=   475493.8
Qu     117678 E=     -372.1911375521 steps=  695 RMS= 0.55165E-03 Markov E=    -397.0720639     t=   475496.4
Qu     117679 E=     -394.9045448697 steps=  469 RMS= 0.94155E-03 Markov E=    -397.0720639     t=   475497.9
Qu     117680 E=     -384.8884712689 steps=  939 RMS= 0.83162E-03 Markov E=    -397.0720639     t=   475501.9
Qu     117681 E=     -382.7676464411 steps=  868 RMS= 0.96719E-03 Markov E=    -397.0720639     t=   475505.5
Qu     117682 E=     -397.0720645891 steps=  362 RMS= 0.92785E-03 Markov E=    -397.0720639     t=   475506.5
Qu     117683 E=     -394.9045657793 steps=  449 RMS= 0.94174E-03 Markov E=    -397.0720646     t=   475507.9
Qu     117684 E=     -398.7114494300 steps=  672 RMS= 0.93972E-03 Markov E=    -397.0720646     t=   475510.5
Qu     117685 E=     -382.7970261652 steps=  682 RMS= 0.93333E-03 Markov E=    -398.7114494     t=   475513.2
Qu     117686 E=     -396.0410996640 steps=  423 RMS= 0.95886E-03 Markov E=    -398.7114494     t=   475514.5
Qu     117687 E=     -385.3712107818 steps=  820 RMS= 0.73421E-03 Markov E=    -398.7114494     t=   475517.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117688  did not converge
Qu     117688 E=  1009506.7210628040 steps= 8184 RMS= 0.18060E-01 Markov E=    -398.7114494     t=   475562.5
Qu     117689 E=     -362.9904951198 steps=  765 RMS= 0.85554E-03 Markov E=    -398.7114494     t=   475565.6
Qu     117690 E=     -382.2947110013 steps=  736 RMS= 0.96412E-03 Markov E=    -398.7114494     t=   475568.6
Qu     117691 E=     -397.2596891366 steps=  453 RMS= 0.93689E-03 Markov E=    -398.7114494     t=   475570.0
Qu     117692 E=     -389.0647288357 steps=  842 RMS= 0.78847E-03 Markov E=    -397.2596891     t=   475573.5
Qu     117693 E=     -391.9133319222 steps=  738 RMS= 0.85546E-03 Markov E=    -397.2596891     t=   475576.4
Qu     117694 E=     2975.4388750536 steps=  616 RMS= 0.84188E-03 Markov E=    -397.2596891     t=   475578.7
Qu     117695 E=     -378.1151942361 steps=  771 RMS= 0.73028E-03 Markov E=    -397.2596891     t=   475581.7
Qu     117696 E=     -371.8146448382 steps=  809 RMS= 0.97173E-03 Markov E=    -397.2596891     t=   475585.0
Qu     117697 E=     -395.5781981498 steps=  618 RMS= 0.94990E-03 Markov E=    -397.2596891     t=   475587.4
Qu     117698 E=     -391.8389523154 steps=  383 RMS= 0.74944E-03 Markov E=    -395.5781981     t=   475588.5
Qu     117699 E=     -398.6876273673 steps=  397 RMS= 0.98836E-03 Markov E=    -395.5781981     t=   475589.7
Qu     117700 E=     -395.3008527777 steps=  556 RMS= 0.98866E-03 Markov E=    -398.6876274     t=   475591.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     117701 E=     -366.1158432312 steps=  790 RMS= 0.84182E-03 Markov E=    -398.6876274     t=   475594.9
Qu     117702 E=     -390.0640454967 steps=  567 RMS= 0.84303E-03 Markov E=    -398.6876274     t=   475596.9
Qu     117703 E=     -388.7219677122 steps=  682 RMS= 0.84060E-03 Markov E=    -398.6876274     t=   475599.5
Qu     117704 E=     -384.2480704828 steps=  834 RMS= 0.76277E-03 Markov E=    -398.6876274     t=   475602.8
Qu     117705 E=     -394.6490669153 steps=  704 RMS= 0.85055E-03 Markov E=    -398.6876274     t=   475605.6
Qu     117706 E=     -376.6580803878 steps=  515 RMS= 0.83068E-03 Markov E=    -394.6490669     t=   475607.3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117707  did not converge
Qu     117707 E=   404329.6006388700 steps= 8606 RMS= 0.80224E-02 Markov E=    -394.6490669     t=   475653.6
Qu     117708 E=     -394.5473534669 steps=  556 RMS= 0.89154E-03 Markov E=    -394.6490669     t=   475655.5
Qu     117709 E=     -401.3933943616 steps=  582 RMS= 0.95389E-03 Markov E=    -394.5473535     t=   475657.6
Qu     117710 E=     -386.3620486731 steps=  648 RMS= 0.98093E-03 Markov E=    -401.3933944     t=   475660.1
Qu     117711 E=     -398.8633401509 steps=  353 RMS= 0.99186E-03 Markov E=    -401.3933944     t=   475661.1
Qu     117712 E=     -366.5451668972 steps=  569 RMS= 0.92530E-03 Markov E=    -401.3933944     t=   475663.1
Qu     117713 E=     -395.2067096138 steps=  607 RMS= 0.79001E-03 Markov E=    -401.3933944     t=   475665.4
WARNING - Quench  117714  did not converge
Qu     117714 E=  1672511.3126363020 steps=10000 RMS= 0.87964     Markov E=    -401.3933944     t=   475720.1
Qu     117715 E=     -403.5434867632 steps=  563 RMS= 0.84125E-03 Markov E=    -401.3933944     t=   475722.1
Qu     117716 E=     -393.5303722634 steps=  526 RMS= 0.78298E-03 Markov E=    -403.5434868     t=   475724.0
Qu     117717 E=     -401.0140533784 steps=  358 RMS= 0.93662E-03 Markov E=    -403.5434868     t=   475725.0
Qu     117718 E=     -398.0110510992 steps=  766 RMS= 0.64144E-03 Markov E=    -403.5434868     t=   475728.2
Qu     117719 E=     -397.0070347945 steps=  453 RMS= 0.96049E-03 Markov E=    -403.5434868     t=   475729.6
Qu     117720 E=     -382.7436312483 steps=  446 RMS= 0.98218E-03 Markov E=    -403.5434868     t=   475731.0
Qu     117721 E=     -398.9266344726 steps=  768 RMS= 0.96586E-03 Markov E=    -403.5434868     t=   475734.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117722  did not converge
Qu     117722 E=   403311.9190305190 steps= 9877 RMS= 0.31326E-02 Markov E=    -403.5434868     t=   475788.1
Qu     117723 E=     -373.2832808518 steps=  728 RMS= 0.98447E-03 Markov E=    -403.5434868     t=   475790.8
Qu     117724 E=     -375.1061773409 steps=  882 RMS= 0.59563E-03 Markov E=    -403.5434868     t=   475794.4
Qu     117725 E=     -381.4029743962 steps=  776 RMS= 0.97057E-03 Markov E=    -403.5434868     t=   475797.5
Qu     117726 E=     -395.7597926984 steps=  556 RMS= 0.87625E-03 Markov E=    -403.5434868     t=   475799.4
Qu     117727 E=     -399.0921836642 steps=  435 RMS= 0.79425E-03 Markov E=    -403.5434868     t=   475800.8
Qu     117728 E=     -376.1488134469 steps=  767 RMS= 0.87389E-03 Markov E=    -403.5434868     t=   475803.7
Qu     117729 E=     -398.6334310048 steps=  403 RMS= 0.86047E-03 Markov E=    -403.5434868     t=   475804.9
Qu     117730 E=     -400.3709205425 steps=  387 RMS= 0.96664E-03 Markov E=    -403.5434868     t=   475806.1
Qu     117731 E=     -403.5434348846 steps=  348 RMS= 0.97418E-03 Markov E=    -403.5434868     t=   475807.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117732  did not converge
Qu     117732 E=   416273.8531651659 steps= 6213 RMS= 0.16907E-01 Markov E=    -403.5434349     t=   475841.1
Qu     117733 E=     3282.1262621156 steps=  901 RMS= 0.91834E-03 Markov E=    -403.5434349     t=   475844.9
Qu     117734 E=     -385.0274028143 steps=  724 RMS= 0.95952E-03 Markov E=    -403.5434349     t=   475847.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117735  did not converge
Qu     117735 E=     2200.3540524973 steps=  114 RMS=  15038.     Markov E=    -403.5434349     t=   475848.6
THR   3 in SEG  1 has failed the amide bond check with angle13.373 IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     117736 E=     3307.8224229098 steps=  691 RMS= 0.68757E-03 Markov E=    -403.5434349     t=   475851.4
Qu     117737 E=     -395.7502265375 steps=  836 RMS= 0.97001E-03 Markov E=    -403.5434349     t=   475854.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117738  did not converge
Qu     117738 E=   402652.5648799380 steps= 6962 RMS= 0.27741E-02 Markov E=    -403.5434349     t=   475892.9
Qu     117739 E=     -387.3984873873 steps=  700 RMS= 0.44216E-03 Markov E=    -403.5434349     t=   475895.6
Qu     117740 E=     -384.5404042420 steps=  701 RMS= 0.85841E-03 Markov E=    -403.5434349     t=   475898.2
Qu     117741 E=     -400.9029999226 steps=  451 RMS= 0.98388E-03 Markov E=    -403.5434349     t=   475899.7
Qu     117742 E=     -380.7319917309 steps=  918 RMS= 0.92240E-03 Markov E=    -403.5434349     t=   475903.5
Qu     117743 E=     -377.1776894549 steps=  674 RMS= 0.73726E-03 Markov E=    -403.5434349     t=   475906.1
Qu     117744 E=     -403.0923963150 steps=  448 RMS= 0.97756E-03 Markov E=    -403.5434349     t=   475907.6
Qu     117745 E=     -400.7671585531 steps=  666 RMS= 0.92712E-03 Markov E=    -403.0923963     t=   475910.2
Qu     117746 E=     -403.0924034429 steps=  350 RMS= 0.97626E-03 Markov E=    -403.0923963     t=   475911.2
Qu     117747 E=     -398.7672903897 steps=  384 RMS= 0.93324E-03 Markov E=    -403.0924034     t=   475912.3
Qu     117748 E=     -382.2812575108 steps=  695 RMS= 0.78797E-03 Markov E=    -403.0924034     t=   475915.0
Qu     117749 E=     -376.2537406224 steps=  917 RMS= 0.83192E-03 Markov E=    -403.0924034     t=   475918.6
Qu     117750 E=     -393.7867003659 steps=  718 RMS= 0.66331E-03 Markov E=    -403.0924034     t=   475921.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     117751 E=     -395.1269849916 steps=  754 RMS= 0.78016E-03 Markov E=    -403.0924034     t=   475924.6
Qu     117752 E=     -397.8258020225 steps=  419 RMS= 0.91436E-03 Markov E=    -403.0924034     t=   475925.9
Qu     117753 E=     -400.3211631883 steps=  389 RMS= 0.69098E-03 Markov E=    -403.0924034     t=   475927.1
Qu     117754 E=     -400.7674073488 steps=  418 RMS= 0.94094E-03 Markov E=    -403.0924034     t=   475928.4
Qu     117755 E=     -400.3385273680 steps=  587 RMS= 0.74041E-03 Markov E=    -400.7674073     t=   475930.6
Qu     117756 E=     -376.9045997825 steps=  698 RMS= 0.63770E-03 Markov E=    -400.7674073     t=   475933.1
Qu     117757 E=     -389.7497392535 steps=  703 RMS= 0.95812E-03 Markov E=    -400.7674073     t=   475935.8
Qu     117758 E=     -398.4948145990 steps=  577 RMS= 0.99861E-03 Markov E=    -400.7674073     t=   475937.9
Qu     117759 E=     -394.0644319394 steps=  561 RMS= 0.87694E-03 Markov E=    -400.7674073     t=   475939.9
Qu     117760 E=     -400.2637782714 steps=  427 RMS= 0.87888E-03 Markov E=    -400.7674073     t=   475941.3
Qu     117761 E=     -400.2637812184 steps=  392 RMS= 0.97467E-03 Markov E=    -400.2637783     t=   475942.5
Qu     117762 E=     -374.1492237448 steps=  818 RMS= 0.95817E-03 Markov E=    -400.2637812     t=   475945.8
Qu     117763 E=     -398.8653865565 steps=  457 RMS= 0.92185E-03 Markov E=    -400.2637812     t=   475947.3
Qu     117764 E=     -381.2359055866 steps=  717 RMS= 0.91730E-03 Markov E=    -400.2637812     t=   475950.1
Qu     117765 E=     -396.8530633382 steps=  538 RMS= 0.98815E-03 Markov E=    -400.2637812     t=   475952.0
Qu     117766 E=     -402.1071641862 steps=  449 RMS= 0.60067E-03 Markov E=    -400.2637812     t=   475953.5
Qu     117767 E=     -402.4459719540 steps=  704 RMS= 0.88050E-03 Markov E=    -402.1071642     t=   475956.3
Qu     117768 E=     -399.6990401017 steps=  592 RMS= 0.99247E-03 Markov E=    -402.4459720     t=   475958.5
WARNING - Quench  117769  did not converge
Qu     117769 E=   966637.7315202061 steps=10000 RMS= 0.21228     Markov E=    -402.4459720     t=   476013.6
Qu     117770 E=     -403.5105372726 steps=  327 RMS= 0.97391E-03 Markov E=    -402.4459720     t=   476014.5
Qu     117771 E=     -402.2693607359 steps=  520 RMS= 0.90226E-03 Markov E=    -403.5105373     t=   476016.3
Qu     117772 E=     -393.1982834673 steps=  495 RMS= 0.84672E-03 Markov E=    -402.2693607     t=   476018.0
Qu     117773 E=     -397.8834211391 steps=  469 RMS= 0.79135E-03 Markov E=    -402.2693607     t=   476019.5
Qu     117774 E=     -386.2889161251 steps=  611 RMS= 0.92932E-03 Markov E=    -402.2693607     t=   476021.8
Qu     117775 E=     -396.2700885695 steps=  661 RMS= 0.92621E-03 Markov E=    -402.2693607     t=   476024.3
Qu     117776 E=     -400.7674162679 steps=  418 RMS= 0.98912E-03 Markov E=    -402.2693607     t=   476025.6
Qu     117777 E=     -403.5105958425 steps=  617 RMS= 0.91708E-03 Markov E=    -402.2693607     t=   476028.0
Qu     117778 E=     -403.5105875236 steps=  675 RMS= 0.69982E-03 Markov E=    -403.5105958     t=   476030.6
Qu     117779 E=     -389.3561148830 steps=  700 RMS= 0.84647E-03 Markov E=    -403.5105875     t=   476033.3
Qu     117780 E=     -390.6500570805 steps=  586 RMS= 0.94569E-03 Markov E=    -403.5105875     t=   476035.5
Qu     117781 E=     -388.3531037579 steps=  457 RMS= 0.90832E-03 Markov E=    -403.5105875     t=   476037.0
Qu     117782 E=     -396.4804565104 steps=  819 RMS= 0.85592E-03 Markov E=    -403.5105875     t=   476040.4
Qu     117783 E=     -394.7271658619 steps=  550 RMS= 0.93125E-03 Markov E=    -403.5105875     t=   476042.3
Qu     117784 E=     -401.1330169203 steps=  499 RMS= 0.92108E-03 Markov E=    -403.5105875     t=   476044.0
Qu     117785 E=     -376.4468851568 steps=  913 RMS= 0.68837E-03 Markov E=    -403.5105875     t=   476047.8
WARNING - Quench  117786  did not converge
Qu     117786 E=  1013002.5917579920 steps=10000 RMS= 0.37302     Markov E=    -403.5105875     t=   476102.0
Qu     117787 E=     -389.0894424558 steps=  353 RMS= 0.89291E-03 Markov E=    -403.5105875     t=   476103.0
Qu     117788 E=     -397.5627362965 steps=  698 RMS= 0.72415E-03 Markov E=    -403.5105875     t=   476105.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117789  did not converge
Qu     117789 E=  1244854.4006165290 steps= 5895 RMS= 0.10418E-01 Markov E=    -403.5105875     t=   476138.0
Qu     117790 E=     -379.1527562783 steps=  937 RMS= 0.74239E-03 Markov E=    -403.5105875     t=   476142.0
Qu     117791 E=     -380.1433354281 steps=  877 RMS= 0.95835E-03 Markov E=    -403.5105875     t=   476145.5
Qu     117792 E=     -389.4160924575 steps=  647 RMS= 0.77384E-03 Markov E=    -403.5105875     t=   476148.0
Qu     117793 E=     -397.2163036242 steps=  599 RMS= 0.99132E-03 Markov E=    -403.5105875     t=   476150.3
Qu     117794 E=     -396.1825692013 steps=  583 RMS= 0.97521E-03 Markov E=    -403.5105875     t=   476152.4
Qu     117795 E=     -378.2547972292 steps=  629 RMS= 0.94098E-03 Markov E=    -403.5105875     t=   476154.7
Qu     117796 E=     -385.9121401625 steps=  925 RMS= 0.78338E-03 Markov E=    -403.5105875     t=   476158.6
Qu     117797 E=     -403.5105813000 steps=  366 RMS= 0.93729E-03 Markov E=    -403.5105875     t=   476159.7
Qu     117798 E=     -403.5108224806 steps=  578 RMS= 0.98763E-03 Markov E=    -403.5105813     t=   476161.9
Qu     117799 E=     -378.8713746352 steps=  866 RMS= 0.33365E-03 Markov E=    -403.5108225     t=   476165.4
Qu     117800 E=     -403.5105996137 steps=  388 RMS= 0.95266E-03 Markov E=    -403.5108225     t=   476166.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     117801 E=     -388.4208369662 steps=  684 RMS= 0.85341E-03 Markov E=    -403.5105996     t=   476169.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117802  did not converge
Qu     117802 E=   416508.9557071855 steps= 7392 RMS= 0.26437E-02 Markov E=    -403.5105996     t=   476210.1
Qu     117803 E=     -403.5105782448 steps=  306 RMS= 0.72574E-03 Markov E=    -403.5105996     t=   476210.9
Qu     117804 E=     -389.4905894731 steps=  502 RMS= 0.89623E-03 Markov E=    -403.5105782     t=   476212.6
Qu     117805 E=     -397.1761495969 steps=  445 RMS= 0.86920E-03 Markov E=    -403.5105782     t=   476214.0
Qu     117806 E=     -389.3167045519 steps=  724 RMS= 0.97908E-03 Markov E=    -403.5105782     t=   476216.9
Qu     117807 E=     -400.1457730575 steps=  581 RMS= 0.96771E-03 Markov E=    -403.5105782     t=   476219.1
Qu     117808 E=     -394.0601497632 steps=  663 RMS= 0.86396E-03 Markov E=    -403.5105782     t=   476221.7
Qu     117809 E=     -397.4633722454 steps=  391 RMS= 0.83778E-03 Markov E=    -403.5105782     t=   476222.8
Qu     117810 E=     -398.4948249660 steps=  772 RMS= 0.47105E-03 Markov E=    -403.5105782     t=   476226.1
Qu     117811 E=     -399.9146687946 steps=  781 RMS= 0.96305E-03 Markov E=    -403.5105782     t=   476229.2
Qu     117812 E=     -379.0744482822 steps=  751 RMS= 0.95560E-03 Markov E=    -403.5105782     t=   476232.1
Qu     117813 E=     -403.5105715177 steps=  377 RMS= 0.98059E-03 Markov E=    -403.5105782     t=   476233.2
Qu     117814 E=     -373.2721880372 steps=  650 RMS= 0.97211E-03 Markov E=    -403.5105715     t=   476235.6
Qu     117815 E=     -396.5450760333 steps=  808 RMS= 0.95211E-03 Markov E=    -403.5105715     t=   476239.0
Qu     117816 E=     -393.1983015150 steps=  548 RMS= 0.93860E-03 Markov E=    -403.5105715     t=   476240.9
Qu     117817 E=     -387.1466764886 steps=  498 RMS= 0.98635E-03 Markov E=    -403.5105715     t=   476242.6
Qu     117818 E=     -383.0032916590 steps=  612 RMS= 0.98398E-03 Markov E=    -403.5105715     t=   476244.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117819  did not converge
Qu     117819 E=   415574.8539168881 steps= 6224 RMS= 0.36339E-02 Markov E=    -403.5105715     t=   476278.6
Qu     117820 E=     -392.2340852701 steps=  728 RMS= 0.87808E-03 Markov E=    -403.5105715     t=   476281.5
Qu     117821 E=     -402.4458294112 steps=  748 RMS= 0.48713E-03 Markov E=    -403.5105715     t=   476284.6
Qu     117822 E=     -403.5105575260 steps=  327 RMS= 0.92844E-03 Markov E=    -403.5105715     t=   476285.5
Qu     117823 E=     -398.4947842284 steps=  385 RMS= 0.90667E-03 Markov E=    -403.5105575     t=   476286.6
Qu     117824 E=     -403.5163199874 steps=  719 RMS= 0.71002E-03 Markov E=    -403.5105575     t=   476289.5
Qu     117825 E=     -400.1469817209 steps=  544 RMS= 0.88616E-03 Markov E=    -403.5163200     t=   476291.4
Qu     117826 E=     -400.7671630140 steps=  450 RMS= 0.81727E-03 Markov E=    -403.5163200     t=   476292.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117827  did not converge
Qu     117827 E=     -397.5341093014 steps=  993 RMS= 0.16305E-01 Markov E=    -403.5163200     t=   476297.3
Qu     117828 E=     -400.9582909551 steps=  668 RMS= 0.64922E-03 Markov E=    -403.5163200     t=   476299.9
Qu     117829 E=     -393.9192236442 steps=  739 RMS= 0.97540E-03 Markov E=    -403.5163200     t=   476302.8
Qu     117830 E=     -403.5105508509 steps=  365 RMS= 0.91433E-03 Markov E=    -403.5163200     t=   476303.8
Qu     117831 E=     -403.0924187117 steps=  665 RMS= 0.87259E-03 Markov E=    -403.5105509     t=   476306.5
WARNING - Quench  117832  did not converge
Qu     117832 E=  1799154.6045485770 steps=10000 RMS= 0.18117E-01 Markov E=    -403.0924187     t=   476361.6
Qu     117833 E=     -398.7703374164 steps=  373 RMS= 0.84989E-03 Markov E=    -403.0924187     t=   476362.7
Qu     117834 E=     -395.9301972877 steps=  683 RMS= 0.98002E-03 Markov E=    -403.0924187     t=   476365.3
Qu     117835 E=     -387.0337241119 steps=  529 RMS= 0.95873E-03 Markov E=    -403.0924187     t=   476367.1
Qu     117836 E=     -403.0923554682 steps=  431 RMS= 0.99452E-03 Markov E=    -403.0924187     t=   476368.5
Qu     117837 E=     -387.2532365664 steps=  782 RMS= 0.74163E-03 Markov E=    -403.0923555     t=   476371.8
Qu     117838 E=     -380.0111998303 steps=  703 RMS= 0.90476E-03 Markov E=    -403.0923555     t=   476374.5
Qu     117839 E=     -386.1651152640 steps=  723 RMS= 0.71979E-03 Markov E=    -403.0923555     t=   476377.3
Qu     117840 E=     -403.0924169942 steps=  435 RMS= 0.82490E-03 Markov E=    -403.0923555     t=   476378.7
Qu     117841 E=     -386.7938959936 steps=  645 RMS= 0.87089E-03 Markov E=    -403.0924170     t=   476381.2
Qu     117842 E=     -383.5813748963 steps=  628 RMS= 0.84501E-03 Markov E=    -403.0924170     t=   476383.5
Qu     117843 E=     -403.0924039775 steps=  413 RMS= 0.95704E-03 Markov E=    -403.0924170     t=   476384.8
WARNING - Quench  117844  did not converge
Qu     117844 E=   966789.5707815884 steps=10000 RMS=  1.5929     Markov E=    -403.0924040     t=   476439.6
Qu     117845 E=     -403.0923992031 steps=  597 RMS= 0.88836E-03 Markov E=    -403.0924040     t=   476441.9
Qu     117846 E=     -377.1471459986 steps=  837 RMS= 0.83692E-03 Markov E=    -403.0923992     t=   476445.2
Qu     117847 E=     -400.9674955375 steps=  591 RMS= 0.83578E-03 Markov E=    -403.0923992     t=   476447.4
Qu     117848 E=     -394.1287423658 steps=  619 RMS= 0.98042E-03 Markov E=    -403.0923992     t=   476449.8
Qu     117849 E=     -376.9936019964 steps=  764 RMS= 0.98499E-03 Markov E=    -403.0923992     t=   476452.9
Qu     117850 E=     -403.0923716248 steps=  387 RMS= 0.97473E-03 Markov E=    -403.0923992     t=   476454.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     117851 E=     -400.4518726418 steps=  518 RMS= 0.85498E-03 Markov E=    -403.0923716     t=   476455.8
Qu     117852 E=     -400.3385079219 steps=  610 RMS= 0.88263E-03 Markov E=    -400.4518726     t=   476458.2
Qu     117853 E=     -400.3384964277 steps=  360 RMS= 0.93772E-03 Markov E=    -400.3385079     t=   476459.2
Qu     117854 E=     -401.5387530051 steps=  490 RMS= 0.96915E-03 Markov E=    -400.3384964     t=   476460.9
Qu     117855 E=     -400.3384732372 steps=  366 RMS= 0.96295E-03 Markov E=    -401.5387530     t=   476462.0
Qu     117856 E=     -393.6636856897 steps=  690 RMS= 0.82103E-03 Markov E=    -400.3384732     t=   476464.7
WARNING - Quench  117857  did not converge
Qu     117857 E=   416513.8473340614 steps=10000 RMS= 0.77288E-01 Markov E=    -400.3384732     t=   476518.9
Qu     117858 E=     -401.1239153326 steps=  585 RMS= 0.86407E-03 Markov E=    -400.3384732     t=   476521.1
Qu     117859 E=     -391.7319274514 steps=  882 RMS= 0.79281E-03 Markov E=    -401.1239153     t=   476524.9
Qu     117860 E=     -394.3117022193 steps=  404 RMS= 0.90703E-03 Markov E=    -401.1239153     t=   476526.1
Qu     117861 E=     -395.4735391725 steps=  371 RMS= 0.96712E-03 Markov E=    -401.1239153     t=   476527.2
Qu     117862 E=     -383.4581760941 steps=  724 RMS= 0.72978E-03 Markov E=    -401.1239153     t=   476530.1
Qu     117863 E=     -393.3288647306 steps=  601 RMS= 0.96381E-03 Markov E=    -401.1239153     t=   476532.4
Qu     117864 E=     -390.4179063483 steps=  642 RMS= 0.95763E-03 Markov E=    -401.1239153     t=   476534.8
Qu     117865 E=     -400.4638504783 steps=  697 RMS= 0.93465E-03 Markov E=    -401.1239153     t=   476537.7
Qu     117866 E=     -400.6148573170 steps=  325 RMS= 0.72338E-03 Markov E=    -400.4638505     t=   476538.6
Qu     117867 E=     -398.9527643386 steps=  705 RMS= 0.95211E-03 Markov E=    -400.6148573     t=   476541.5
Qu     117868 E=     -400.6148663078 steps=  429 RMS= 0.70583E-03 Markov E=    -400.6148573     t=   476542.8
Qu     117869 E=     -397.9700840129 steps=  418 RMS= 0.98986E-03 Markov E=    -400.6148663     t=   476544.1
Qu     117870 E=     -389.2836827396 steps=  619 RMS= 0.60432E-03 Markov E=    -397.9700840     t=   476546.6
Qu     117871 E=     -395.0071317387 steps=  965 RMS= 0.96862E-03 Markov E=    -397.9700840     t=   476550.8
Qu     117872 E=     -397.9415348728 steps=  496 RMS= 0.92741E-03 Markov E=    -397.9700840     t=   476552.5
Qu     117873 E=     -394.4322929660 steps=  666 RMS= 0.98036E-03 Markov E=    -397.9415349     t=   476555.1
Qu     117874 E=     -397.9712205209 steps=  685 RMS= 0.90154E-03 Markov E=    -397.9415349     t=   476557.8
Qu     117875 E=     -397.9415333449 steps=  408 RMS= 0.82258E-03 Markov E=    -397.9712205     t=   476559.1
Qu     117876 E=     -382.9228669238 steps=  618 RMS= 0.67663E-03 Markov E=    -397.9415333     t=   476561.5
Qu     117877 E=     -384.7842747886 steps=  861 RMS= 0.52445E-03 Markov E=    -397.9415333     t=   476565.1
Qu     117878 E=     -394.5804942282 steps=  895 RMS= 0.94852E-03 Markov E=    -397.9415333     t=   476568.9
Qu     117879 E=     -377.5845581288 steps=  672 RMS= 0.68747E-03 Markov E=    -394.5804942     t=   476571.5
Qu     117880 E=     -394.5804005717 steps=  404 RMS= 0.65139E-03 Markov E=    -394.5804942     t=   476572.7
Qu     117881 E=     -384.5976745722 steps=  521 RMS= 0.75878E-03 Markov E=    -394.5804006     t=   476574.4
Qu     117882 E=     -386.8586098128 steps=  673 RMS= 0.95725E-03 Markov E=    -394.5804006     t=   476577.0
Qu     117883 E=     2112.0775439128 steps=  805 RMS= 0.81630E-03 Markov E=    -394.5804006     t=   476580.4
Qu     117884 E=     -374.9367890205 steps=  731 RMS= 0.89968E-03 Markov E=    -394.5804006     t=   476583.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117885  did not converge
Qu     117885 E=   557736.5107571741 steps= 9554 RMS= 0.62592E-02 Markov E=    -394.5804006     t=   476636.0
Qu     117886 E=     -392.8973407111 steps=  613 RMS= 0.87481E-03 Markov E=    -394.5804006     t=   476638.2
Qu     117887 E=     -363.3012920640 steps=  614 RMS= 0.92618E-03 Markov E=    -394.5804006     t=   476640.5
Qu     117888 E=     -394.5803721278 steps=  604 RMS= 0.98621E-03 Markov E=    -394.5804006     t=   476642.8
Qu     117889 E=     -397.0756597522 steps=  466 RMS= 0.90880E-03 Markov E=    -394.5803721     t=   476644.3
Qu     117890 E=     -389.8595707130 steps=  705 RMS= 0.99881E-03 Markov E=    -397.0756598     t=   476647.0
Qu     117891 E=     -393.2294726113 steps=  958 RMS= 0.93524E-03 Markov E=    -397.0756598     t=   476651.2
Qu     117892 E=     -387.4194312901 steps=  538 RMS= 0.91164E-03 Markov E=    -397.0756598     t=   476653.0
Qu     117893 E=     -393.9896060173 steps=  564 RMS= 0.99334E-03 Markov E=    -397.0756598     t=   476655.1
Qu     117894 E=     -392.4571047992 steps=  720 RMS= 0.55261E-03 Markov E=    -393.9896060     t=   476658.0
Qu     117895 E=     -396.1871095522 steps=  389 RMS= 0.94474E-03 Markov E=    -393.9896060     t=   476659.1
Qu     117896 E=     -382.5672971110 steps=  627 RMS= 0.83951E-03 Markov E=    -396.1871096     t=   476661.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117897  did not converge
Qu     117897 E=   552329.4542202724 steps= 7121 RMS= 0.24310E-01 Markov E=    -396.1871096     t=   476700.1
Qu     117898 E=     -396.8459177943 steps=  438 RMS= 0.95363E-03 Markov E=    -396.1871096     t=   476701.4
Qu     117899 E=     -392.0550071988 steps=  566 RMS= 0.93151E-03 Markov E=    -396.8459178     t=   476703.6
Qu     117900 E=     -401.4960850100 steps=  353 RMS= 0.94412E-03 Markov E=    -396.8459178     t=   476704.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     117901 E=     -389.5607168695 steps=  821 RMS= 0.92847E-03 Markov E=    -401.4960850     t=   476708.1
Qu     117902 E=     -376.6508208802 steps=  736 RMS= 0.88622E-03 Markov E=    -401.4960850     t=   476710.9
Qu     117903 E=     -393.1979739332 steps=  505 RMS= 0.99249E-03 Markov E=    -401.4960850     t=   476712.6
Qu     117904 E=     -395.1859218009 steps=  454 RMS= 0.91379E-03 Markov E=    -401.4960850     t=   476714.1
Qu     117905 E=     -385.6915616704 steps=  531 RMS= 0.95542E-03 Markov E=    -401.4960850     t=   476716.0
Qu     117906 E=     -398.9377411042 steps=  413 RMS= 0.67431E-03 Markov E=    -401.4960850     t=   476717.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117907  did not converge
Qu     117907 E=  1661032.7760794060 steps= 8449 RMS= 0.45733E-01 Markov E=    -401.4960850     t=   476763.5
Qu     117908 E=     -377.5401751996 steps=  715 RMS= 0.89291E-03 Markov E=    -401.4960850     t=   476766.2
Qu     117909 E=     -401.4960869564 steps=  279 RMS= 0.81473E-03 Markov E=    -401.4960850     t=   476766.9
Qu     117910 E=     -398.0856260531 steps=  602 RMS= 0.94966E-03 Markov E=    -401.4960870     t=   476769.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117911  did not converge
Qu     117911 E=  2583721.7135633530 steps= 8370 RMS= 0.22303E-01 Markov E=    -401.4960870     t=   476815.4
Qu     117912 E=     -399.0154209070 steps=  602 RMS= 0.98672E-03 Markov E=    -401.4960870     t=   476817.6
Qu     117913 E=     -397.8327171533 steps=  601 RMS= 0.98924E-03 Markov E=    -399.0154209     t=   476819.9
Qu     117914 E=     -388.7810676243 steps=  757 RMS= 0.97612E-03 Markov E=    -399.0154209     t=   476822.9
Qu     117915 E=     -391.2312375674 steps=  752 RMS= 0.89218E-03 Markov E=    -399.0154209     t=   476825.9
Qu     117916 E=     -397.0687457645 steps=  475 RMS= 0.86147E-03 Markov E=    -399.0154209     t=   476827.5
Qu     117917 E=     -399.0189936602 steps=  427 RMS= 0.84385E-03 Markov E=    -399.0154209     t=   476828.8
Qu     117918 E=     -393.6296986696 steps=  429 RMS= 0.91452E-03 Markov E=    -399.0189937     t=   476830.1
Qu     117919 E=     -397.7823780873 steps=  513 RMS= 0.87904E-03 Markov E=    -399.0189937     t=   476831.9
Qu     117920 E=     -397.8781715578 steps=  696 RMS= 0.74860E-03 Markov E=    -397.7823781     t=   476834.7
Qu     117921 E=     -390.9806789949 steps=  480 RMS= 0.91542E-03 Markov E=    -397.8781716     t=   476836.2
Qu     117922 E=     -379.9383343949 steps=  793 RMS= 0.86551E-03 Markov E=    -397.8781716     t=   476839.4
Qu     117923 E=     -386.7354844216 steps=  749 RMS= 0.71525E-03 Markov E=    -397.8781716     t=   476842.4
Qu     117924 E=     -391.7878431064 steps=  623 RMS= 0.86375E-03 Markov E=    -397.8781716     t=   476844.8
Qu     117925 E=     -399.0154411357 steps=  448 RMS= 0.93915E-03 Markov E=    -397.8781716     t=   476846.2
Qu     117926 E=     -394.3515773800 steps=  404 RMS= 0.88833E-03 Markov E=    -399.0154411     t=   476847.5
Qu     117927 E=     -375.9844222519 steps=  668 RMS= 0.92506E-03 Markov E=    -399.0154411     t=   476850.1
Qu     117928 E=     -395.4188694888 steps=  830 RMS= 0.88548E-03 Markov E=    -399.0154411     t=   476853.7
Qu     117929 E=     -391.0563709148 steps=  515 RMS= 0.98678E-03 Markov E=    -399.0154411     t=   476855.4
Qu     117930 E=     -398.7068240581 steps=  749 RMS= 0.79866E-03 Markov E=    -399.0154411     t=   476858.6
Qu     117931 E=     -391.5302414539 steps=  890 RMS= 0.61406E-03 Markov E=    -398.7068241     t=   476862.4
Qu     117932 E=     -382.8757948896 steps=  643 RMS= 0.84908E-03 Markov E=    -398.7068241     t=   476864.9
Qu     117933 E=     -402.1482499009 steps=  342 RMS= 0.99517E-03 Markov E=    -398.7068241     t=   476865.8
Qu     117934 E=     -385.7839988471 steps=  753 RMS= 0.97994E-03 Markov E=    -402.1482499     t=   476869.0
Qu     117935 E=     -387.2108778577 steps=  440 RMS= 0.99152E-03 Markov E=    -402.1482499     t=   476870.4
Qu     117936 E=     -401.9329778616 steps=  766 RMS= 0.81178E-03 Markov E=    -402.1482499     t=   476873.6
Qu     117937 E=     -397.8407877134 steps=  938 RMS= 0.99438E-03 Markov E=    -402.1482499     t=   476877.6
Qu     117938 E=     -386.6260298811 steps=  655 RMS= 0.93710E-03 Markov E=    -402.1482499     t=   476880.1
Qu     117939 E=     -402.1377526434 steps=  407 RMS= 0.86459E-03 Markov E=    -402.1482499     t=   476881.3
Qu     117940 E=     -391.4963286776 steps=  668 RMS= 0.64333E-03 Markov E=    -402.1377526     t=   476883.8
Qu     117941 E=     -402.1377849266 steps=  696 RMS= 0.71344E-03 Markov E=    -402.1377526     t=   476886.6
Qu     117942 E=     -397.8000104600 steps=  383 RMS= 0.84919E-03 Markov E=    -402.1377849     t=   476887.7
Qu     117943 E=     -391.2353899971 steps=  587 RMS= 0.86384E-03 Markov E=    -397.8000105     t=   476889.8
Qu     117944 E=     -396.9569433415 steps=  508 RMS= 0.96669E-03 Markov E=    -397.8000105     t=   476891.6
Qu     117945 E=     -391.6357002865 steps=  510 RMS= 0.70560E-03 Markov E=    -396.9569433     t=   476893.3
Qu     117946 E=     -385.8380114910 steps=  640 RMS= 0.76533E-03 Markov E=    -396.9569433     t=   476895.8
Qu     117947 E=     -390.9304374511 steps=  605 RMS= 0.86787E-03 Markov E=    -396.9569433     t=   476898.0
Qu     117948 E=     -379.8364581937 steps=  865 RMS= 0.90367E-03 Markov E=    -396.9569433     t=   476901.5
Qu     117949 E=     -396.9569316034 steps=  423 RMS= 0.96424E-03 Markov E=    -396.9569433     t=   476902.9
Qu     117950 E=     -369.5812715540 steps=  645 RMS= 0.82851E-03 Markov E=    -396.9569316     t=   476905.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     117951 E=     -394.9331175072 steps=  562 RMS= 0.98541E-03 Markov E=    -396.9569316     t=   476907.4
Qu     117952 E=     -397.3162723921 steps=  577 RMS= 0.77915E-03 Markov E=    -396.9569316     t=   476909.5
Qu     117953 E=     -390.8632892622 steps=  588 RMS= 0.76320E-03 Markov E=    -397.3162724     t=   476911.7
Qu     117954 E=     -390.8528047606 steps=  727 RMS= 0.95819E-03 Markov E=    -397.3162724     t=   476914.6
Qu     117955 E=     2934.0599369075 steps=  723 RMS= 0.92254E-03 Markov E=    -397.3162724     t=   476917.4
Qu     117956 E=     -379.7257249641 steps=  629 RMS= 0.94319E-03 Markov E=    -397.3162724     t=   476919.8
Qu     117957 E=     -377.2668867794 steps=  633 RMS= 0.86424E-03 Markov E=    -397.3162724     t=   476922.2
Qu     117958 E=     -377.8045584309 steps=  709 RMS= 0.62539E-03 Markov E=    -397.3162724     t=   476925.0
Qu     117959 E=     -393.0442470546 steps=  890 RMS= 0.81606E-03 Markov E=    -397.3162724     t=   476928.8
Qu     117960 E=     -397.3163117589 steps=  432 RMS= 0.95209E-03 Markov E=    -397.3162724     t=   476930.2
Qu     117961 E=     -397.3162880286 steps=  414 RMS= 0.94694E-03 Markov E=    -397.3163118     t=   476931.4
WARNING - Quench  117962  did not converge
Qu     117962 E=  1019019.2579648770 steps=10000 RMS=  13.453     Markov E=    -397.3162880     t=   476985.5
Qu     117963 E=     -390.8528439963 steps=  578 RMS= 0.80007E-03 Markov E=    -397.3162880     t=   476987.6
Qu     117964 E=     -393.9594613567 steps=  855 RMS= 0.53172E-03 Markov E=    -397.3162880     t=   476991.2
Qu     117965 E=     -391.3675146875 steps=  923 RMS= 0.84371E-03 Markov E=    -397.3162880     t=   476995.1
Qu     117966 E=     -390.8529452771 steps=  833 RMS= 0.92101E-03 Markov E=    -397.3162880     t=   476998.6
Qu     117967 E=     -393.5264221510 steps=  584 RMS= 0.91203E-03 Markov E=    -397.3162880     t=   477000.7
Qu     117968 E=     -394.1589426247 steps=  687 RMS= 0.96787E-03 Markov E=    -397.3162880     t=   477003.5
Qu     117969 E=     -389.6051656944 steps= 1263 RMS= 0.94708E-03 Markov E=    -397.3162880     t=   477009.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117970  did not converge
Qu     117970 E=     -390.2805386839 steps=  995 RMS= 0.24601E-01 Markov E=    -397.3162880     t=   477013.7
Qu     117971 E=     -381.0031819664 steps=  604 RMS= 0.85964E-03 Markov E=    -397.3162880     t=   477015.9
Qu     117972 E=     -397.3162815749 steps=  357 RMS= 0.89810E-03 Markov E=    -397.3162880     t=   477016.9
Qu     117973 E=     -394.6995639953 steps=  515 RMS= 0.82948E-03 Markov E=    -397.3162816     t=   477018.7
Qu     117974 E=     -390.7297532276 steps=  769 RMS= 0.85725E-03 Markov E=    -397.3162816     t=   477021.8
Qu     117975 E=     -395.1753299575 steps=  723 RMS= 0.42431E-03 Markov E=    -397.3162816     t=   477024.7
Qu     117976 E=     -396.9569470921 steps=  435 RMS= 0.60471E-03 Markov E=    -397.3162816     t=   477026.0
Qu     117977 E=     -397.6843786738 steps=  616 RMS= 0.65806E-03 Markov E=    -396.9569471     t=   477028.4
WARNING - Quench  117978  did not converge
Qu     117978 E=  1243247.9792930780 steps=10000 RMS=  11.260     Markov E=    -397.6843787     t=   477084.0
Qu     117979 E=     -397.6844063793 steps=  636 RMS= 0.78986E-03 Markov E=    -397.6843787     t=   477086.5
Qu     117980 E=     -391.3332596046 steps=  632 RMS= 0.86169E-03 Markov E=    -397.6844064     t=   477088.9
Qu     117981 E=     -398.0852575209 steps=  407 RMS= 0.95174E-03 Markov E=    -397.6844064     t=   477090.2
Qu     117982 E=     -398.0852967175 steps=  485 RMS= 0.87397E-03 Markov E=    -398.0852575     t=   477091.8
Qu     117983 E=     -395.9432713544 steps=  628 RMS= 0.85214E-03 Markov E=    -398.0852967     t=   477094.4
Qu     117984 E=     -388.9639265624 steps=  732 RMS= 0.85803E-03 Markov E=    -395.9432714     t=   477097.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  117985  did not converge
Qu     117985 E=     -386.1284561904 steps=  995 RMS= 0.75537     Markov E=    -395.9432714     t=   477101.7
Qu     117986 E=     -394.8267520600 steps=  750 RMS= 0.90317E-03 Markov E=    -395.9432714     t=   477104.8
Qu     117987 E=     -370.0646703299 steps=  624 RMS= 0.98685E-03 Markov E=    -395.9432714     t=   477107.1
Qu     117988 E=     -384.1214079621 steps=  928 RMS= 0.93325E-03 Markov E=    -395.9432714     t=   477111.1
Qu     117989 E=     -395.9432839513 steps=  420 RMS= 0.89269E-03 Markov E=    -395.9432714     t=   477112.4
Qu     117990 E=     -361.3213895281 steps=  768 RMS= 0.96406E-03 Markov E=    -395.9432840     t=   477115.5
Qu     117991 E=     -395.7075776235 steps=  452 RMS= 0.84120E-03 Markov E=    -395.9432840     t=   477116.9
Qu     117992 E=     -394.8427790240 steps=  646 RMS= 0.72156E-03 Markov E=    -395.7075776     t=   477119.5
Qu     117993 E=     -390.4528447700 steps=  569 RMS= 0.98955E-03 Markov E=    -394.8427790     t=   477121.6
Qu     117994 E=     -395.4682355710 steps=  982 RMS= 0.98755E-03 Markov E=    -394.8427790     t=   477126.0
Qu     117995 E=   147634.2570767695 steps= 4977 RMS= 0.81707E-03 Markov E=    -395.4682356     t=   477152.3
Qu     117996 E=     -398.4451663210 steps=  435 RMS= 0.95794E-03 Markov E=    -395.4682356     t=   477153.6
Qu     117997 E=     -387.5613921805 steps=  679 RMS= 0.99338E-03 Markov E=    -398.4451663     t=   477156.3
Qu     117998 E=     -394.0207112246 steps=  533 RMS= 0.94601E-03 Markov E=    -398.4451663     t=   477158.1
Qu     117999 E=     -388.7965302467 steps=  809 RMS= 0.65174E-03 Markov E=    -398.4451663     t=   477161.4
Qu     118000 E=     -389.0664033209 steps=  917 RMS= 0.73094E-03 Markov E=    -398.4451663     t=   477165.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     118001 E=     -395.4679962938 steps=  596 RMS= 0.97140E-03 Markov E=    -398.4451663     t=   477167.5
Qu     118002 E=     -383.8655867792 steps=  725 RMS= 0.94254E-03 Markov E=    -398.4451663     t=   477170.4
Qu     118003 E=     -394.0575817438 steps=  847 RMS= 0.83424E-03 Markov E=    -398.4451663     t=   477174.0
Qu     118004 E=     -398.4451775190 steps=  418 RMS= 0.92617E-03 Markov E=    -398.4451663     t=   477175.3
Qu     118005 E=     -395.8937911688 steps=  587 RMS= 0.65464E-03 Markov E=    -398.4451775     t=   477177.4
Qu     118006 E=     -394.0206883653 steps=  513 RMS= 0.87363E-03 Markov E=    -398.4451775     t=   477179.2
Qu     118007 E=     -390.2990152693 steps=  603 RMS= 0.86422E-03 Markov E=    -398.4451775     t=   477181.4
Qu     118008 E=     -396.7929050266 steps=  653 RMS= 0.99197E-03 Markov E=    -398.4451775     t=   477183.9
Qu     118009 E=     -387.3704017690 steps= 1252 RMS= 0.99438E-03 Markov E=    -398.4451775     t=   477189.4
Qu     118010 E=     -382.5490187636 steps=  534 RMS= 0.73568E-03 Markov E=    -398.4451775     t=   477191.3
Qu     118011 E=     -382.5409972332 steps=  667 RMS= 0.89714E-03 Markov E=    -398.4451775     t=   477193.9
Qu     118012 E=     -376.8645473793 steps= 1208 RMS= 0.84609E-03 Markov E=    -398.4451775     t=   477199.3
Qu     118013 E=     -383.7808568118 steps=  896 RMS= 0.94960E-03 Markov E=    -398.4451775     t=   477203.0
Qu     118014 E=     -391.4495299511 steps=  915 RMS= 0.88812E-03 Markov E=    -398.4451775     t=   477207.0
Qu     118015 E=     -381.0386642467 steps=  733 RMS= 0.93720E-03 Markov E=    -398.4451775     t=   477209.9
Qu     118016 E=     -400.1279757180 steps=  680 RMS= 0.61933E-03 Markov E=    -398.4451775     t=   477212.7
Qu     118017 E=     -400.1279841041 steps=  532 RMS= 0.73477E-03 Markov E=    -400.1279757     t=   477214.6
Qu     118018 E=     -389.0981412559 steps=  384 RMS= 0.94911E-03 Markov E=    -400.1279841     t=   477215.7
Qu     118019 E=     -397.8700198305 steps=  522 RMS= 0.88271E-03 Markov E=    -400.1279841     t=   477217.5
Qu     118020 E=     -389.0582468234 steps=  585 RMS= 0.95022E-03 Markov E=    -400.1279841     t=   477219.7
Qu     118021 E=     -393.6157172829 steps=  472 RMS= 0.92951E-03 Markov E=    -400.1279841     t=   477221.2
WARNING - Quench  118022  did not converge
Qu     118022 E=  1009515.7126989580 steps=10000 RMS=  1.4167     Markov E=    -400.1279841     t=   477275.3
Qu     118023 E=     -400.1279858176 steps=  523 RMS= 0.96520E-03 Markov E=    -400.1279841     t=   477276.9
Qu     118024 E=     -391.1871909623 steps=  469 RMS= 0.93209E-03 Markov E=    -400.1279858     t=   477278.3
Qu     118025 E=     -396.3643245439 steps=  895 RMS= 0.97598E-03 Markov E=    -400.1279858     t=   477281.6
Qu     118026 E=     -400.1279856460 steps=  563 RMS= 0.98250E-03 Markov E=    -400.1279858     t=   477283.5
Qu     118027 E=     -397.4194791826 steps=  449 RMS= 0.76621E-03 Markov E=    -400.1279856     t=   477284.8
Qu     118028 E=     -386.1535423861 steps=  495 RMS= 0.89067E-03 Markov E=    -400.1279856     t=   477286.3
Qu     118029 E=     -400.1279747544 steps=  360 RMS= 0.90654E-03 Markov E=    -400.1279856     t=   477287.3
Qu     118030 E=     -395.7935719428 steps=  647 RMS= 0.68790E-03 Markov E=    -400.1279748     t=   477289.4
Qu     118031 E=     -400.1279814597 steps=  507 RMS= 0.91955E-03 Markov E=    -400.1279748     t=   477291.0
Qu     118032 E=     -395.5422372226 steps=  680 RMS= 0.88747E-03 Markov E=    -400.1279815     t=   477293.2
Qu     118033 E=     -394.6878699548 steps=  462 RMS= 0.98149E-03 Markov E=    -400.1279815     t=   477294.6
Qu     118034 E=     -381.7741153732 steps=  414 RMS= 0.89382E-03 Markov E=    -400.1279815     t=   477295.7
Qu     118035 E=     -400.1279496073 steps=  294 RMS= 0.97227E-03 Markov E=    -400.1279815     t=   477296.4
Qu     118036 E=     -396.8290829264 steps=  595 RMS= 0.84510E-03 Markov E=    -400.1279496     t=   477298.3
Qu     118037 E=     -396.3500365189 steps=  342 RMS= 0.91225E-03 Markov E=    -400.1279496     t=   477299.2
Qu     118038 E=     -387.5437519676 steps=  600 RMS= 0.89144E-03 Markov E=    -400.1279496     t=   477301.1
Qu     118039 E=     -400.1279684715 steps=  579 RMS= 0.88112E-03 Markov E=    -400.1279496     t=   477303.0
Qu     118040 E=     -394.6876461647 steps=  607 RMS= 0.97004E-03 Markov E=    -400.1279685     t=   477304.9
Qu     118041 E=     -391.1268319342 steps=  631 RMS= 0.78504E-03 Markov E=    -400.1279685     t=   477307.0
Qu     118042 E=     -395.7930815423 steps=  476 RMS= 0.85923E-03 Markov E=    -400.1279685     t=   477308.4
Qu     118043 E=     -394.3632295340 steps=  460 RMS= 0.91172E-03 Markov E=    -400.1279685     t=   477309.6
Qu     118044 E=     -400.1279679217 steps=  316 RMS= 0.96205E-03 Markov E=    -400.1279685     t=   477310.4
Qu     118045 E=     -400.1279821661 steps=  694 RMS= 0.95799E-03 Markov E=    -400.1279679     t=   477312.8
WARNING - Quench  118046  did not converge
Qu     118046 E=   966784.6164632114 steps=10000 RMS= 0.32531E-01 Markov E=    -400.1279822     t=   477357.3
Qu     118047 E=     -384.0197282138 steps=  704 RMS= 0.94448E-03 Markov E=    -400.1279822     t=   477359.7
Qu     118048 E=     -400.1279862522 steps=  602 RMS= 0.94801E-03 Markov E=    -400.1279822     t=   477361.7
Qu     118049 E=     -371.5079984514 steps=  652 RMS= 0.99220E-03 Markov E=    -400.1279863     t=   477363.9
WARNING - Quench  118050  did not converge
Qu     118050 E=   974550.9000330406 steps=10000 RMS=  3.0984     Markov E=    -400.1279863     t=   477409.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     118051 E=     -395.8044212137 steps=  822 RMS= 0.99707E-03 Markov E=    -400.1279863     t=   477411.9
Qu     118052 E=     -394.9846130060 steps=  504 RMS= 0.92023E-03 Markov E=    -400.1279863     t=   477413.4
Qu     118053 E=     -394.9846522598 steps=  454 RMS= 0.87152E-03 Markov E=    -394.9846130     t=   477414.7
Qu     118054 E=     -394.9846725460 steps=  394 RMS= 0.95077E-03 Markov E=    -394.9846523     t=   477415.8
Qu     118055 E=     -396.5580286266 steps=  600 RMS= 0.95874E-03 Markov E=    -394.9846725     t=   477417.7
Qu     118056 E=     -394.7750851509 steps=  465 RMS= 0.96530E-03 Markov E=    -396.5580286     t=   477419.0
Qu     118057 E=     -380.4312840886 steps=  855 RMS= 0.45962E-03 Markov E=    -396.5580286     t=   477421.9
Qu     118058 E=     -395.3687977780 steps=  458 RMS= 0.75781E-03 Markov E=    -396.5580286     t=   477423.1
Qu     118059 E=     -395.9606075577 steps=  489 RMS= 0.94393E-03 Markov E=    -396.5580286     t=   477424.6
Qu     118060 E=     -399.0751356842 steps=  499 RMS= 0.80355E-03 Markov E=    -395.9606076     t=   477426.1
Qu     118061 E=     -379.8633454853 steps=  788 RMS= 0.99709E-03 Markov E=    -399.0751357     t=   477428.8
Qu     118062 E=     -397.6280954126 steps=  734 RMS= 0.75223E-03 Markov E=    -399.0751357     t=   477431.3
Qu     118063 E=     -374.7211944569 steps=  746 RMS= 0.64363E-03 Markov E=    -399.0751357     t=   477433.7
Qu     118064 E=     -374.2244183819 steps=  712 RMS= 0.94044E-03 Markov E=    -399.0751357     t=   477436.1
Qu     118065 E=     -389.0414912043 steps=  433 RMS= 0.62612E-03 Markov E=    -399.0751357     t=   477437.3
Qu     118066 E=     -399.0083997498 steps=  600 RMS= 0.97294E-03 Markov E=    -399.0751357     t=   477439.2
Qu     118067 E=     -389.1400398821 steps=  422 RMS= 0.91332E-03 Markov E=    -399.0083997     t=   477440.4
Qu     118068 E=     -397.5980110149 steps=  483 RMS= 0.79417E-03 Markov E=    -399.0083997     t=   477441.8
Qu     118069 E=     -391.9083068194 steps=  404 RMS= 0.86628E-03 Markov E=    -399.0083997     t=   477442.9
Qu     118070 E=     -398.6288134604 steps=  345 RMS= 0.97220E-03 Markov E=    -399.0083997     t=   477443.8
Qu     118071 E=     -382.5104746639 steps=  632 RMS= 0.98943E-03 Markov E=    -399.0083997     t=   477445.8
Qu     118072 E=     -392.3826430333 steps=  395 RMS= 0.96415E-03 Markov E=    -399.0083997     t=   477446.8
Qu     118073 E=     -369.7195648104 steps=  538 RMS= 0.84639E-03 Markov E=    -399.0083997     t=   477448.4
Qu     118074 E=     -373.9852116653 steps=  938 RMS= 0.79473E-03 Markov E=    -399.0083997     t=   477451.8
Qu     118075 E=     -390.9002145335 steps=  396 RMS= 0.94839E-03 Markov E=    -399.0083997     t=   477452.8
Qu     118076 E=     -399.0083952855 steps=  365 RMS= 0.76055E-03 Markov E=    -399.0083997     t=   477453.8
Qu     118077 E=     -387.6778510319 steps=  908 RMS= 0.82557E-03 Markov E=    -399.0083953     t=   477457.1
Qu     118078 E=     -387.4968934769 steps=  698 RMS= 0.95894E-03 Markov E=    -399.0083953     t=   477459.3
Qu     118079 E=     -389.1400894372 steps=  497 RMS= 0.65816E-03 Markov E=    -399.0083953     t=   477460.7
Qu     118080 E=     -371.3631045389 steps=  607 RMS= 0.72789E-03 Markov E=    -399.0083953     t=   477462.6
Qu     118081 E=     -379.5143630659 steps=  629 RMS= 0.64369E-03 Markov E=    -399.0083953     t=   477464.6
Qu     118082 E=     -390.8164689954 steps=  635 RMS= 0.97716E-03 Markov E=    -399.0083953     t=   477466.6
Qu     118083 E=     -388.7966670642 steps=  637 RMS= 0.91293E-03 Markov E=    -399.0083953     t=   477468.7
Qu     118084 E=     -399.6846311081 steps=  397 RMS= 0.93249E-03 Markov E=    -399.0083953     t=   477469.8
Qu     118085 E=     -396.8861091533 steps=  432 RMS= 0.70457E-03 Markov E=    -399.6846311     t=   477471.0
Qu     118086 E=     -399.6846395711 steps=  447 RMS= 0.94736E-03 Markov E=    -399.6846311     t=   477472.2
Qu     118087 E=     -399.6846356744 steps=  345 RMS= 0.67430E-03 Markov E=    -399.6846396     t=   477473.1
Qu     118088 E=     -396.8861040591 steps=  459 RMS= 0.81998E-03 Markov E=    -399.6846357     t=   477474.4
Qu     118089 E=     -398.5919453478 steps=  366 RMS= 0.87623E-03 Markov E=    -399.6846357     t=   477475.4
Qu     118090 E=     -396.4279428296 steps=  643 RMS= 0.79491E-03 Markov E=    -398.5919453     t=   477477.5
Qu     118091 E=     -385.4264017775 steps=  556 RMS= 0.73827E-03 Markov E=    -398.5919453     t=   477479.2
Qu     118092 E=     -396.3640541297 steps=  466 RMS= 0.99659E-03 Markov E=    -398.5919453     t=   477480.6
Qu     118093 E=     -399.2959945064 steps=  811 RMS= 0.98095E-03 Markov E=    -398.5919453     t=   477483.5
Qu     118094 E=     -403.3538110099 steps=  442 RMS= 0.95317E-03 Markov E=    -399.2959945     t=   477484.7
Qu     118095 E=     -403.3537920573 steps=  399 RMS= 0.98962E-03 Markov E=    -403.3538110     t=   477485.8
Qu     118096 E=     -396.5534468459 steps=  362 RMS= 0.95313E-03 Markov E=    -403.3537921     t=   477486.8
Qu     118097 E=     -398.0356739318 steps=  511 RMS= 0.92594E-03 Markov E=    -403.3537921     t=   477488.3
Qu     118098 E=     -403.0107687411 steps=  438 RMS= 0.96358E-03 Markov E=    -403.3537921     t=   477489.6
Qu     118099 E=     -404.0901008449 steps=  327 RMS= 0.83285E-03 Markov E=    -403.0107687     t=   477490.4
Qu     118100 E=     -381.8695682574 steps=  615 RMS= 0.95389E-03 Markov E=    -404.0901008     t=   477492.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     118101 E=     -384.2281459795 steps=  970 RMS= 0.62921E-03 Markov E=    -404.0901008     t=   477495.9
Qu     118102 E=     -401.9109852454 steps=  757 RMS= 0.85005E-03 Markov E=    -404.0901008     t=   477498.5
Qu     118103 E=     -400.5481681489 steps=  459 RMS= 0.95332E-03 Markov E=    -404.0901008     t=   477499.8
Qu     118104 E=     -402.2024402400 steps=  513 RMS= 0.90112E-03 Markov E=    -404.0901008     t=   477501.4
WARNING - Quench  118105  did not converge
Qu     118105 E=   965754.4892613469 steps=10000 RMS= 0.54356E-01 Markov E=    -402.2024402     t=   477546.2
WARNING - Quench  118106  did not converge
Qu     118106 E=   552416.4303730647 steps=10000 RMS= 0.28308     Markov E=    -402.2024402     t=   477590.1
Qu     118107 E=     -401.8227691079 steps=  551 RMS= 0.94699E-03 Markov E=    -402.2024402     t=   477591.8
Qu     118108 E=     -401.8227458472 steps=  435 RMS= 0.77837E-03 Markov E=    -401.8227691     t=   477593.0
Qu     118109 E=     -383.6874926996 steps= 1235 RMS= 0.85299E-03 Markov E=    -401.8227458     t=   477597.4
Qu     118110 E=     -401.8227495131 steps=  483 RMS= 0.93016E-03 Markov E=    -401.8227458     t=   477598.8
Qu     118111 E=     -393.9658489651 steps=  648 RMS= 0.87861E-03 Markov E=    -401.8227495     t=   477600.9
Qu     118112 E=     -403.2059147515 steps=  711 RMS= 0.94380E-03 Markov E=    -401.8227495     t=   477603.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118113  did not converge
Qu     118113 E=  1808470.6238533980 steps= 5727 RMS= 0.10501     Markov E=    -403.2059148     t=   477628.9
Qu     118114 E=     -399.0294162258 steps=  582 RMS= 0.94896E-03 Markov E=    -403.2059148     t=   477630.8
Qu     118115 E=     -374.8406232977 steps=  571 RMS= 0.91348E-03 Markov E=    -403.2059148     t=   477632.6
Qu     118116 E=     -400.4504736106 steps=  353 RMS= 0.93767E-03 Markov E=    -403.2059148     t=   477633.5
Qu     118117 E=     -402.2024430821 steps=  606 RMS= 0.95363E-03 Markov E=    -403.2059148     t=   477635.5
Qu     118118 E=     -377.8847140097 steps=  754 RMS= 0.93026E-03 Markov E=    -402.2024431     t=   477638.2
Qu     118119 E=     -402.2024436978 steps=  648 RMS= 0.97976E-03 Markov E=    -402.2024431     t=   477640.3
Qu     118120 E=     -402.2024155387 steps=  442 RMS= 0.98329E-03 Markov E=    -402.2024437     t=   477641.6
Qu     118121 E=     -387.5769132883 steps=  823 RMS= 0.91124E-03 Markov E=    -402.2024155     t=   477644.6
Qu     118122 E=     -388.8545959082 steps=  675 RMS= 0.79101E-03 Markov E=    -402.2024155     t=   477646.8
Qu     118123 E=     -398.2642851073 steps=  424 RMS= 0.76555E-03 Markov E=    -402.2024155     t=   477648.0
Qu     118124 E=     -403.2067255171 steps=  441 RMS= 0.97623E-03 Markov E=    -402.2024155     t=   477649.3
Qu     118125 E=     -400.4504834138 steps=  411 RMS= 0.68303E-03 Markov E=    -403.2067255     t=   477650.4
Qu     118126 E=     -392.5296413198 steps=  482 RMS= 0.95026E-03 Markov E=    -403.2067255     t=   477651.9
Qu     118127 E=     -399.7630847603 steps=  586 RMS= 0.94427E-03 Markov E=    -403.2067255     t=   477653.7
Qu     118128 E=     -403.2067303818 steps=  403 RMS= 0.96790E-03 Markov E=    -403.2067255     t=   477654.8
Qu     118129 E=     -392.9895145840 steps=  668 RMS= 0.95804E-03 Markov E=    -403.2067304     t=   477657.1
Qu     118130 E=     2099.7558643248 steps=  830 RMS= 0.88413E-03 Markov E=    -403.2067304     t=   477659.9
Qu     118131 E=     -393.3101957750 steps=  615 RMS= 0.76864E-03 Markov E=    -403.2067304     t=   477661.9
Qu     118132 E=     -401.1008273376 steps=  395 RMS= 0.96904E-03 Markov E=    -403.2067304     t=   477663.0
Qu     118133 E=     -387.0753126568 steps=  983 RMS= 0.95995E-03 Markov E=    -403.2067304     t=   477666.6
Qu     118134 E=     -392.0202471208 steps=  732 RMS= 0.93685E-03 Markov E=    -403.2067304     t=   477669.2
Qu     118135 E=     -395.9651977802 steps=  960 RMS= 0.73630E-03 Markov E=    -403.2067304     t=   477672.6
Qu     118136 E=     -402.7321164606 steps=  397 RMS= 0.93792E-03 Markov E=    -403.2067304     t=   477673.7
Qu     118137 E=     -397.1190774130 steps=  710 RMS= 0.95341E-03 Markov E=    -402.7321165     t=   477676.1
Qu     118138 E=     -403.2067072298 steps=  294 RMS= 0.98641E-03 Markov E=    -402.7321165     t=   477676.9
Qu     118139 E=     -399.2700707388 steps=  773 RMS= 0.93428E-03 Markov E=    -403.2067072     t=   477679.5
Qu     118140 E=     -402.9204259421 steps=  448 RMS= 0.89256E-03 Markov E=    -403.2067072     t=   477680.8
Qu     118141 E=     -397.4465994921 steps=  447 RMS= 0.95282E-03 Markov E=    -402.9204259     t=   477682.1
Qu     118142 E=     -400.4836143767 steps=  361 RMS= 0.91813E-03 Markov E=    -402.9204259     t=   477683.1
Qu     118143 E=     -399.2298255730 steps=  490 RMS= 0.82146E-03 Markov E=    -400.4836144     t=   477684.5
Qu     118144 E=     -396.3799404285 steps=  409 RMS= 0.96453E-03 Markov E=    -400.4836144     t=   477685.7
Qu     118145 E=     -380.4719538526 steps= 1017 RMS= 0.96359E-03 Markov E=    -400.4836144     t=   477689.4
Qu     118146 E=     -402.9204245917 steps=  363 RMS= 0.88553E-03 Markov E=    -400.4836144     t=   477690.3
Qu     118147 E=     -402.3238543201 steps=  571 RMS= 0.86106E-03 Markov E=    -402.9204246     t=   477692.1
Qu     118148 E=     -398.2544060068 steps=  583 RMS= 0.97368E-03 Markov E=    -402.9204246     t=   477694.0
Qu     118149 E=     -402.9204231085 steps=  367 RMS= 0.78110E-03 Markov E=    -402.9204246     t=   477694.9
Qu     118150 E=     -400.1790307519 steps=  455 RMS= 0.88876E-03 Markov E=    -402.9204231     t=   477696.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118151  did not converge
Qu     118151 E=      846.8007131712 steps=   93 RMS=  37.067     Markov E=    -402.9204231     t=   477697.1
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     118152 E=     -400.0782489918 steps=  483 RMS= 0.90731E-03 Markov E=    -402.9204231     t=   477698.6
Qu     118153 E=     -364.3420037859 steps=  501 RMS= 0.97050E-03 Markov E=    -402.9204231     t=   477700.1
WARNING - Quench  118154  did not converge
Qu     118154 E=   404334.0554131211 steps=10000 RMS=  1.1937     Markov E=    -402.9204231     t=   477741.5
Qu     118155 E=     -388.8860694812 steps=  367 RMS= 0.82150E-03 Markov E=    -402.9204231     t=   477742.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118156  did not converge
Qu     118156 E=   428299.9113602328 steps= 6805 RMS= 0.31475E-02 Markov E=    -402.9204231     t=   477773.0
Qu     118157 E=     -402.9204094568 steps=  349 RMS= 0.94789E-03 Markov E=    -402.9204231     t=   477773.9
Qu     118158 E=     -399.5501648643 steps=  449 RMS= 0.97563E-03 Markov E=    -402.9204095     t=   477775.2
Qu     118159 E=     -402.1617941358 steps=  456 RMS= 0.93559E-03 Markov E=    -402.9204095     t=   477776.5
Qu     118160 E=     -392.7535282952 steps=  710 RMS= 0.88679E-03 Markov E=    -402.1617941     t=   477779.0
Qu     118161 E=     -399.6061982057 steps=  311 RMS= 0.94708E-03 Markov E=    -402.1617941     t=   477779.8
Qu     118162 E=     -396.1963333469 steps=  663 RMS= 0.74015E-03 Markov E=    -402.1617941     t=   477782.0
Qu     118163 E=     -402.3407430552 steps=  474 RMS= 0.85201E-03 Markov E=    -402.1617941     t=   477783.4
Qu     118164 E=     -399.4155317903 steps=  693 RMS= 0.81938E-03 Markov E=    -402.3407431     t=   477785.7
Qu     118165 E=     -399.7267096047 steps=  693 RMS= 0.96490E-03 Markov E=    -402.3407431     t=   477788.1
Qu     118166 E=     -399.7267492611 steps=  955 RMS= 0.58995E-03 Markov E=    -402.3407431     t=   477791.6
Qu     118167 E=     -402.3407535540 steps=  328 RMS= 0.86314E-03 Markov E=    -402.3407431     t=   477792.5
Qu     118168 E=     -402.1618135812 steps=  577 RMS= 0.92059E-03 Markov E=    -402.3407536     t=   477794.3
Qu     118169 E=     -402.3407578595 steps=  662 RMS= 0.88757E-03 Markov E=    -402.3407536     t=   477796.6
Qu     118170 E=     -393.6738117596 steps=  734 RMS= 0.90776E-03 Markov E=    -402.3407579     t=   477799.1
Qu     118171 E=     -380.2408837627 steps=  777 RMS= 0.98093E-03 Markov E=    -402.3407579     t=   477801.6
Qu     118172 E=     -365.7537691807 steps= 1416 RMS= 0.87427E-03 Markov E=    -402.3407579     t=   477806.9
Qu     118173 E=     -394.7206309949 steps=  456 RMS= 0.88129E-03 Markov E=    -402.3407579     t=   477808.2
Qu     118174 E=     -397.3500508087 steps=  568 RMS= 0.94313E-03 Markov E=    -402.3407579     t=   477810.1
Qu     118175 E=     -402.3407333905 steps=  472 RMS= 0.89718E-03 Markov E=    -402.3407579     t=   477811.5
Qu     118176 E=     -397.6267580539 steps=  499 RMS= 0.65324E-03 Markov E=    -402.3407334     t=   477813.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118177  did not converge
Qu     118177 E=   996467.3436933671 steps= 9862 RMS= 0.24012E-01 Markov E=    -402.3407334     t=   477858.0
Qu     118178 E=     -399.3447110093 steps=  684 RMS= 0.92125E-03 Markov E=    -402.3407334     t=   477860.3
Qu     118179 E=     -400.3282007294 steps=  449 RMS= 0.97172E-03 Markov E=    -402.3407334     t=   477861.6
Qu     118180 E=     -394.3686781116 steps=  708 RMS= 0.75920E-03 Markov E=    -402.3407334     t=   477864.0
Qu     118181 E=     -389.3082220751 steps=  474 RMS= 0.94768E-03 Markov E=    -402.3407334     t=   477865.4
Qu     118182 E=     -402.3407375842 steps=  316 RMS= 0.94792E-03 Markov E=    -402.3407334     t=   477866.2
Qu     118183 E=     -394.9532565363 steps=  630 RMS= 0.78864E-03 Markov E=    -402.3407376     t=   477868.3
Qu     118184 E=     -390.5652364000 steps=  542 RMS= 0.89546E-03 Markov E=    -402.3407376     t=   477869.9
Qu     118185 E=     -402.3782581940 steps=  362 RMS= 0.94410E-03 Markov E=    -402.3407376     t=   477870.9
Qu     118186 E=     -402.3782403456 steps=  416 RMS= 0.92595E-03 Markov E=    -402.3782582     t=   477872.1
Qu     118187 E=     -402.3782586557 steps=  252 RMS= 0.80222E-03 Markov E=    -402.3782403     t=   477872.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118188  did not converge
Qu     118188 E=   552107.2525223326 steps= 6161 RMS= 0.44342E-02 Markov E=    -402.3782587     t=   477900.0
Qu     118189 E=     -400.2039990068 steps=  472 RMS= 0.77259E-03 Markov E=    -402.3782587     t=   477901.4
Qu     118190 E=     -383.6097114588 steps=  768 RMS= 0.75444E-03 Markov E=    -402.3782587     t=   477903.9
Qu     118191 E=     -402.1617900467 steps=  422 RMS= 0.87584E-03 Markov E=    -402.3782587     t=   477905.1
Qu     118192 E=     2992.8485855510 steps=  841 RMS= 0.92931E-03 Markov E=    -402.1617900     t=   477907.9
Qu     118193 E=     -401.5522020425 steps=  499 RMS= 0.92294E-03 Markov E=    -402.1617900     t=   477909.4
Qu     118194 E=     -378.3397396466 steps=  969 RMS= 0.72754E-03 Markov E=    -402.1617900     t=   477912.7
Qu     118195 E=     -389.9726233252 steps=  469 RMS= 0.80039E-03 Markov E=    -402.1617900     t=   477914.0
Qu     118196 E=     -400.7045160227 steps=  478 RMS= 0.89746E-03 Markov E=    -402.1617900     t=   477915.4
Qu     118197 E=     -395.0728962746 steps=  517 RMS= 0.75331E-03 Markov E=    -402.1617900     t=   477917.0
Qu     118198 E=     -386.7972629142 steps=  811 RMS= 0.94664E-03 Markov E=    -402.1617900     t=   477919.8
Qu     118199 E=     -402.9140020450 steps=  806 RMS= 0.78934E-03 Markov E=    -402.1617900     t=   477922.6
Qu     118200 E=     -401.9376724221 steps=  621 RMS= 0.94643E-03 Markov E=    -402.9140020     t=   477924.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     118201 E=     -402.9204204034 steps=  327 RMS= 0.91164E-03 Markov E=    -402.9140020     t=   477925.5
Qu     118202 E=     -374.0070947774 steps=  573 RMS= 0.96639E-03 Markov E=    -402.9204204     t=   477927.3
Qu     118203 E=     -402.2098064522 steps=  754 RMS= 0.90303E-03 Markov E=    -402.9204204     t=   477930.0
Qu     118204 E=     -397.2112317598 steps=  534 RMS= 0.75682E-03 Markov E=    -402.9204204     t=   477931.6
Qu     118205 E=     -400.4836140568 steps=  356 RMS= 0.85080E-03 Markov E=    -402.9204204     t=   477932.5
Qu     118206 E=     -395.2692301612 steps=  633 RMS= 0.95049E-03 Markov E=    -402.9204204     t=   477934.6
Qu     118207 E=     -402.3238642202 steps=  417 RMS= 0.79856E-03 Markov E=    -402.9204204     t=   477935.7
Qu     118208 E=     -402.9204300978 steps=  347 RMS= 0.80537E-03 Markov E=    -402.9204204     t=   477936.6
Qu     118209 E=     -400.3281762515 steps=  477 RMS= 0.96537E-03 Markov E=    -402.9204301     t=   477938.1
Qu     118210 E=     -402.9204275926 steps=  361 RMS= 0.93524E-03 Markov E=    -402.9204301     t=   477939.0
Qu     118211 E=     -366.9946998494 steps= 1062 RMS= 0.99796E-03 Markov E=    -402.9204276     t=   477943.0
Qu     118212 E=     -402.3238692233 steps=  349 RMS= 0.88796E-03 Markov E=    -402.9204276     t=   477944.0
Qu     118213 E=     -399.3448989283 steps=  411 RMS= 0.98169E-03 Markov E=    -402.3238692     t=   477945.1
WARNING - Quench  118214  did not converge
Qu     118214 E=  2583731.6121120460 steps=10000 RMS= 0.68755     Markov E=    -402.3238692     t=   477990.1
Qu     118215 E=     -392.3569510270 steps=  466 RMS= 0.94587E-03 Markov E=    -402.3238692     t=   477991.5
Qu     118216 E=     -385.1782054355 steps=  561 RMS= 0.96416E-03 Markov E=    -402.3238692     t=   477993.2
Qu     118217 E=     -397.5878554002 steps=  494 RMS= 0.86577E-03 Markov E=    -402.3238692     t=   477994.7
Qu     118218 E=     -402.3742296230 steps=  536 RMS= 0.98823E-03 Markov E=    -402.3238692     t=   477996.3
Qu     118219 E=     -396.9902889562 steps=  698 RMS= 0.66520E-03 Markov E=    -402.3742296     t=   477998.6
Qu     118220 E=     -389.6205779585 steps=  770 RMS= 0.82015E-03 Markov E=    -402.3742296     t=   478001.2
Qu     118221 E=     -402.3238843533 steps=  326 RMS= 0.74286E-03 Markov E=    -402.3742296     t=   478002.1
Qu     118222 E=     -384.4384106714 steps=  870 RMS= 0.80806E-03 Markov E=    -402.3238844     t=   478005.0
Qu     118223 E=     -402.3238732784 steps=  366 RMS= 0.94857E-03 Markov E=    -402.3238844     t=   478006.0
Qu     118224 E=     -397.2690646470 steps=  511 RMS= 0.89189E-03 Markov E=    -402.3238733     t=   478007.5
Qu     118225 E=     -386.5608077092 steps=  759 RMS= 0.58914E-03 Markov E=    -402.3238733     t=   478010.0
Qu     118226 E=     -392.0467263563 steps=  544 RMS= 0.99981E-03 Markov E=    -402.3238733     t=   478011.7
Qu     118227 E=     -395.4765778495 steps=  457 RMS= 0.70998E-03 Markov E=    -402.3238733     t=   478013.0
Qu     118228 E=     -397.4066860206 steps=  382 RMS= 0.94950E-03 Markov E=    -402.3238733     t=   478014.1
Qu     118229 E=     -397.8563746682 steps=  352 RMS= 0.93938E-03 Markov E=    -402.3238733     t=   478015.0
Qu     118230 E=     -391.4410944568 steps=  423 RMS= 0.84646E-03 Markov E=    -402.3238733     t=   478016.1
Qu     118231 E=     -402.3238854386 steps=  464 RMS= 0.91748E-03 Markov E=    -402.3238733     t=   478017.5
Qu     118232 E=     -400.1790429781 steps=  508 RMS= 0.90511E-03 Markov E=    -402.3238854     t=   478019.0
Qu     118233 E=     -399.4880659265 steps=  457 RMS= 0.83384E-03 Markov E=    -400.1790430     t=   478020.4
Qu     118234 E=     -380.1279962815 steps=  608 RMS= 0.56453E-03 Markov E=    -399.4880659     t=   478022.2
Qu     118235 E=     -391.8741487508 steps=  607 RMS= 0.96162E-03 Markov E=    -399.4880659     t=   478024.1
Qu     118236 E=     -378.7183560172 steps=  565 RMS= 0.82925E-03 Markov E=    -399.4880659     t=   478025.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118237  did not converge
Qu     118237 E=   966636.9092853273 steps= 7114 RMS= 0.32657E-01 Markov E=    -399.4880659     t=   478057.8
Qu     118238 E=     -394.6608239601 steps=  484 RMS= 0.95030E-03 Markov E=    -399.4880659     t=   478059.2
Qu     118239 E=     -393.7527087210 steps=  537 RMS= 0.99269E-03 Markov E=    -399.4880659     t=   478060.9
Qu     118240 E=     -380.2536780102 steps=  498 RMS= 0.97433E-03 Markov E=    -399.4880659     t=   478062.3
Qu     118241 E=     -398.6261688601 steps=  332 RMS= 0.89048E-03 Markov E=    -399.4880659     t=   478063.1
Qu     118242 E=     -399.7853975292 steps=  558 RMS= 0.85064E-03 Markov E=    -398.6261689     t=   478064.9
Qu     118243 E=     -398.9807234745 steps=  379 RMS= 0.81919E-03 Markov E=    -399.7853975     t=   478065.9
Qu     118244 E=     -399.7853897506 steps=  504 RMS= 0.93523E-03 Markov E=    -398.9807235     t=   478067.4
Qu     118245 E=     -399.7853772732 steps=  354 RMS= 0.86920E-03 Markov E=    -399.7853898     t=   478068.4
Qu     118246 E=     -399.7853963331 steps=  472 RMS= 0.86454E-03 Markov E=    -399.7853773     t=   478069.8
Qu     118247 E=     -390.8251645624 steps=  498 RMS= 0.87197E-03 Markov E=    -399.7853963     t=   478071.2
Qu     118248 E=     -399.7853435953 steps=  520 RMS= 0.99477E-03 Markov E=    -399.7853963     t=   478072.8
Qu     118249 E=     -401.3273626909 steps=  687 RMS= 0.93227E-03 Markov E=    -399.7853436     t=   478075.1
Qu     118250 E=     -401.3274467897 steps=  390 RMS= 0.72996E-03 Markov E=    -401.3273627     t=   478076.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     118251 E=     -398.9432333119 steps=  531 RMS= 0.99094E-03 Markov E=    -401.3274468     t=   478077.7
Qu     118252 E=     -396.3279509209 steps=  484 RMS= 0.90001E-03 Markov E=    -401.3274468     t=   478079.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118253  did not converge
Qu     118253 E=   554943.5621239035 steps= 5409 RMS= 0.56817E-01 Markov E=    -401.3274468     t=   478102.7
Qu     118254 E=     -399.4149247009 steps=  590 RMS= 0.99981E-03 Markov E=    -401.3274468     t=   478104.6
Qu     118255 E=     -394.4723605392 steps=  631 RMS= 0.78891E-03 Markov E=    -401.3274468     t=   478106.6
Qu     118256 E=     -394.2855930020 steps=  506 RMS= 0.85708E-03 Markov E=    -401.3274468     t=   478108.1
Qu     118257 E=     -398.0221510427 steps=  632 RMS= 0.86013E-03 Markov E=    -401.3274468     t=   478110.1
Qu     118258 E=     -397.4404376888 steps=  738 RMS= 0.88193E-03 Markov E=    -401.3274468     t=   478112.6
Qu     118259 E=     -388.1492782922 steps=  539 RMS= 0.85684E-03 Markov E=    -401.3274468     t=   478114.2
Qu     118260 E=     -391.5253546032 steps=  518 RMS= 0.84118E-03 Markov E=    -401.3274468     t=   478115.8
Qu     118261 E=     -392.3962476438 steps=  532 RMS= 0.82318E-03 Markov E=    -401.3274468     t=   478117.4
Qu     118262 E=     -392.3076420870 steps=  594 RMS= 0.96051E-03 Markov E=    -401.3274468     t=   478119.3
Qu     118263 E=     -377.7213929674 steps=  914 RMS= 0.72010E-03 Markov E=    -401.3274468     t=   478122.5
Qu     118264 E=     -401.3274055812 steps=  699 RMS= 0.98487E-03 Markov E=    -401.3274468     t=   478124.8
Qu     118265 E=     -394.2182587581 steps=  612 RMS= 0.84687E-03 Markov E=    -401.3274056     t=   478126.8
Qu     118266 E=     3332.1425424975 steps=  879 RMS= 0.90868E-03 Markov E=    -401.3274056     t=   478129.7
Qu     118267 E=     -391.5255341342 steps=  581 RMS= 0.80145E-03 Markov E=    -401.3274056     t=   478131.5
Qu     118268 E=     -392.0817282419 steps=  424 RMS= 0.93140E-03 Markov E=    -401.3274056     t=   478132.6
Qu     118269 E=     -394.2182664768 steps=  513 RMS= 0.90815E-03 Markov E=    -401.3274056     t=   478134.2
Qu     118270 E=     -401.3274366154 steps=  440 RMS= 0.88876E-03 Markov E=    -401.3274056     t=   478135.4
Qu     118271 E=     -396.2792384633 steps=  588 RMS= 0.89565E-03 Markov E=    -401.3274366     t=   478137.2
Qu     118272 E=     -394.6452772604 steps=  499 RMS= 0.73941E-03 Markov E=    -401.3274366     t=   478138.8
Qu     118273 E=     -386.5817378338 steps=  717 RMS= 0.98131E-03 Markov E=    -401.3274366     t=   478141.2
Qu     118274 E=     -390.3253355005 steps=  425 RMS= 0.96604E-03 Markov E=    -401.3274366     t=   478142.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118275  did not converge
Qu     118275 E=  1661041.6488298160 steps= 6590 RMS= 0.80774E-02 Markov E=    -401.3274366     t=   478171.6
Qu     118276 E=     -373.1547586742 steps= 1110 RMS= 0.86733E-03 Markov E=    -401.3274366     t=   478175.7
Qu     118277 E=     2103.5349469941 steps=  901 RMS= 0.88703E-03 Markov E=    -401.3274366     t=   478178.8
Qu     118278 E=     -401.3274084688 steps=  459 RMS= 0.91532E-03 Markov E=    -401.3274366     t=   478180.1
Qu     118279 E=     -395.0710225310 steps=  404 RMS= 0.95581E-03 Markov E=    -401.3274085     t=   478181.2
Qu     118280 E=     -401.3274452248 steps=  473 RMS= 0.95770E-03 Markov E=    -401.3274085     t=   478182.6
Qu     118281 E=     -384.4881691512 steps=  829 RMS= 0.89504E-03 Markov E=    -401.3274452     t=   478185.3
Qu     118282 E=     -401.3274272857 steps=  408 RMS= 0.97768E-03 Markov E=    -401.3274452     t=   478186.4
Qu     118283 E=     -396.1013622379 steps=  909 RMS= 0.84635E-03 Markov E=    -401.3274273     t=   478189.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118284  did not converge
Qu     118284 E=   602285.2933662618 steps= 9943 RMS= 0.75664E-02 Markov E=    -401.3274273     t=   478233.4
Qu     118285 E=     -398.3286692216 steps=  687 RMS= 0.93862E-03 Markov E=    -401.3274273     t=   478235.7
Qu     118286 E=     -377.7798405184 steps=  794 RMS= 0.98451E-03 Markov E=    -401.3274273     t=   478238.5
Qu     118287 E=     -399.7723763725 steps=  499 RMS= 0.99457E-03 Markov E=    -401.3274273     t=   478239.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118288  did not converge
Qu     118288 E=  1025514.2129476200 steps= 9502 RMS= 0.38789E-01 Markov E=    -399.7723764     t=   478281.9
Qu     118289 E=     -395.9069070049 steps=  417 RMS= 0.98006E-03 Markov E=    -399.7723764     t=   478283.0
Qu     118290 E=     -392.3711790568 steps=  686 RMS= 0.74007E-03 Markov E=    -399.7723764     t=   478285.3
Qu     118291 E=     -386.2301319115 steps=  870 RMS= 0.98233E-03 Markov E=    -399.7723764     t=   478288.3
Qu     118292 E=     -399.7723963205 steps=  411 RMS= 0.83727E-03 Markov E=    -399.7723764     t=   478289.4
Qu     118293 E=     -399.7723865453 steps=  505 RMS= 0.97057E-03 Markov E=    -399.7723963     t=   478290.9
Qu     118294 E=     -389.9343533666 steps=  698 RMS= 0.99407E-03 Markov E=    -399.7723865     t=   478293.1
Qu     118295 E=     -397.8074164337 steps=  425 RMS= 0.87878E-03 Markov E=    -399.7723865     t=   478294.3
Qu     118296 E=     -397.8073513292 steps=  676 RMS= 0.98675E-03 Markov E=    -397.8074164     t=   478296.5
Qu     118297 E=     -386.7669191675 steps=  736 RMS= 0.96721E-03 Markov E=    -397.8073513     t=   478298.9
Qu     118298 E=     -391.7176799231 steps=  725 RMS= 0.94847E-03 Markov E=    -397.8073513     t=   478301.3
Qu     118299 E=     -399.7723781072 steps=  388 RMS= 0.95832E-03 Markov E=    -397.8073513     t=   478302.3
Qu     118300 E=     -397.3286932510 steps=  461 RMS= 0.82875E-03 Markov E=    -399.7723781     t=   478303.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     118301 E=     -397.3286943455 steps=  414 RMS= 0.81417E-03 Markov E=    -397.3286933     t=   478304.7
Qu     118302 E=     -396.2454281101 steps=  512 RMS= 0.99769E-03 Markov E=    -397.3286943     t=   478306.3
Qu     118303 E=     -398.1984147234 steps=  536 RMS= 0.94476E-03 Markov E=    -396.2454281     t=   478307.9
Qu     118304 E=     -395.8142600784 steps=  728 RMS= 0.80152E-03 Markov E=    -398.1984147     t=   478310.4
Qu     118305 E=     -394.6906351636 steps=  485 RMS= 0.93708E-03 Markov E=    -398.1984147     t=   478311.8
Qu     118306 E=     -396.6773254458 steps=  660 RMS= 0.95996E-03 Markov E=    -398.1984147     t=   478314.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118307  did not converge
Qu     118307 E=     -386.2667849586 steps=  991 RMS= 0.68409E-01 Markov E=    -398.1984147     t=   478317.5
Qu     118308 E=     -389.6715634442 steps=  468 RMS= 0.76690E-03 Markov E=    -398.1984147     t=   478318.9
Qu     118309 E=     -398.1984030973 steps=  399 RMS= 0.92048E-03 Markov E=    -398.1984147     t=   478319.9
Qu     118310 E=     -398.1984333209 steps=  457 RMS= 0.82281E-03 Markov E=    -398.1984031     t=   478321.2
Qu     118311 E=     -392.0199237440 steps=  476 RMS= 0.99219E-03 Markov E=    -398.1984333     t=   478322.6
Qu     118312 E=     -398.1984297615 steps=  623 RMS= 0.96495E-03 Markov E=    -398.1984333     t=   478324.7
Qu     118313 E=     3323.5202520867 steps=  728 RMS= 0.92415E-03 Markov E=    -398.1984298     t=   478327.2
Qu     118314 E=     -390.2198224694 steps=  565 RMS= 0.65862E-03 Markov E=    -398.1984298     t=   478328.9
Qu     118315 E=     -398.1984352886 steps=  501 RMS= 0.90503E-03 Markov E=    -398.1984298     t=   478330.4
Qu     118316 E=     -387.9202954777 steps=  859 RMS= 0.59079E-03 Markov E=    -398.1984353     t=   478333.4
Qu     118317 E=   431839.7586031961 steps= 6577 RMS= 0.92492E-03 Markov E=    -398.1984353     t=   478362.4
Qu     118318 E=     -398.1984205326 steps=  555 RMS= 0.88640E-03 Markov E=    -398.1984353     t=   478364.1
Qu     118319 E=     -388.5118074455 steps=  952 RMS= 0.64833E-03 Markov E=    -398.1984205     t=   478367.6
Qu     118320 E=     -395.7669225650 steps=  412 RMS= 0.90059E-03 Markov E=    -398.1984205     t=   478368.7
Qu     118321 E=     -396.4070877554 steps=  707 RMS= 0.99519E-03 Markov E=    -398.1984205     t=   478371.1
Qu     118322 E=     -392.5257543174 steps=  412 RMS= 0.89083E-03 Markov E=    -396.4070878     t=   478372.2
Qu     118323 E=     -395.9059935691 steps=  345 RMS= 0.90958E-03 Markov E=    -396.4070878     t=   478373.1
Qu     118324 E=     -387.6302871283 steps=  779 RMS= 0.77716E-03 Markov E=    -395.9059936     t=   478375.7
Qu     118325 E=     -396.4712957992 steps=  327 RMS= 0.99218E-03 Markov E=    -395.9059936     t=   478376.6
Qu     118326 E=     -399.0239030958 steps=  657 RMS= 0.97193E-03 Markov E=    -396.4712958     t=   478378.7
Qu     118327 E=     -387.7290739973 steps=  768 RMS= 0.90029E-03 Markov E=    -399.0239031     t=   478381.3
Qu     118328 E=     -375.4713682765 steps=  717 RMS= 0.66600E-03 Markov E=    -399.0239031     t=   478383.5
Qu     118329 E=     -399.0238905543 steps=  445 RMS= 0.86418E-03 Markov E=    -399.0239031     t=   478384.8
Qu     118330 E=     -388.8178921000 steps=  810 RMS= 0.84115E-03 Markov E=    -399.0238906     t=   478387.6
Qu     118331 E=     -391.6586160320 steps=  683 RMS= 0.36550E-03 Markov E=    -399.0238906     t=   478389.8
Qu     118332 E=     -396.2556209875 steps=  642 RMS= 0.97612E-03 Markov E=    -399.0238906     t=   478391.9
Qu     118333 E=     -397.8260093256 steps=  634 RMS= 0.65516E-03 Markov E=    -399.0238906     t=   478394.0
Qu     118334 E=     -393.7513705914 steps=  561 RMS= 0.88580E-03 Markov E=    -397.8260093     t=   478395.8
Qu     118335 E=     -397.8259713991 steps=  331 RMS= 0.95490E-03 Markov E=    -397.8260093     t=   478396.6
Qu     118336 E=     -397.8260026036 steps=  427 RMS= 0.98683E-03 Markov E=    -397.8259714     t=   478397.8
Qu     118337 E=     -392.2300533865 steps=  643 RMS= 0.73027E-03 Markov E=    -397.8260026     t=   478399.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118338  did not converge
Qu     118338 E=   390975.8876085450 steps= 7821 RMS= 0.55872E-02 Markov E=    -397.8260026     t=   478433.7
Qu     118339 E=     -397.8260223909 steps=  524 RMS= 0.89736E-03 Markov E=    -397.8260026     t=   478435.3
Qu     118340 E=     -399.1727927091 steps=  397 RMS= 0.85587E-03 Markov E=    -397.8260224     t=   478436.4
Qu     118341 E=     -375.5977424815 steps=  520 RMS= 0.94662E-03 Markov E=    -399.1727927     t=   478437.9
Qu     118342 E=     -393.6612241342 steps=  553 RMS= 0.87473E-03 Markov E=    -399.1727927     t=   478439.6
Qu     118343 E=     -395.6397352449 steps=  489 RMS= 0.96719E-03 Markov E=    -399.1727927     t=   478441.0
Qu     118344 E=     -395.1345400221 steps=  456 RMS= 0.97493E-03 Markov E=    -395.6397352     t=   478442.3
Qu     118345 E=     -386.0346745211 steps=  614 RMS= 0.91602E-03 Markov E=    -395.1345400     t=   478444.3
Qu     118346 E=     -395.1345469970 steps=  290 RMS= 0.83036E-03 Markov E=    -395.1345400     t=   478445.0
Qu     118347 E=     -389.6566218847 steps=  497 RMS= 0.78733E-03 Markov E=    -395.1345470     t=   478446.4
Qu     118348 E=     -369.7044029428 steps=  743 RMS= 0.85388E-03 Markov E=    -395.1345470     t=   478448.9
Qu     118349 E=   147375.1937661330 steps= 4142 RMS= 0.93090E-03 Markov E=    -395.1345470     t=   478465.9
Qu     118350 E=     -395.7192774046 steps=  572 RMS= 0.83478E-03 Markov E=    -395.1345470     t=   478467.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     118351 E=     -371.2871678608 steps=  683 RMS= 0.90745E-03 Markov E=    -395.7192774     t=   478469.8
Qu     118352 E=     -395.6512192760 steps=  390 RMS= 0.93657E-03 Markov E=    -395.7192774     t=   478470.9
Qu     118353 E=     -380.2303461195 steps=  897 RMS= 0.85987E-03 Markov E=    -395.6512193     t=   478474.0
Qu     118354 E=     -384.6222618711 steps=  660 RMS= 0.87558E-03 Markov E=    -395.6512193     t=   478476.1
Qu     118355 E=     -384.5381717815 steps=  772 RMS= 0.82623E-03 Markov E=    -395.6512193     t=   478478.7
Qu     118356 E=     -395.6512221205 steps=  449 RMS= 0.83864E-03 Markov E=    -395.6512193     t=   478479.9
Qu     118357 E=     -391.7456281051 steps=  508 RMS= 0.88617E-03 Markov E=    -395.6512221     t=   478481.4
Qu     118358 E=     -391.2564239916 steps=  475 RMS= 0.70916E-03 Markov E=    -395.6512221     t=   478482.7
Qu     118359 E=     -395.7192771326 steps=  358 RMS= 0.97388E-03 Markov E=    -395.6512221     t=   478483.6
Qu     118360 E=     -392.2964947480 steps=  755 RMS= 0.82396E-03 Markov E=    -395.7192771     t=   478486.2
Qu     118361 E=     -384.5917645024 steps=  644 RMS= 0.99971E-03 Markov E=    -395.7192771     t=   478488.3
Qu     118362 E=     -395.7192626865 steps=  395 RMS= 0.95782E-03 Markov E=    -395.7192771     t=   478489.3
Qu     118363 E=     -376.1236228692 steps=  536 RMS= 0.76691E-03 Markov E=    -395.7192627     t=   478490.8
WARNING - Quench  118364  did not converge
Qu     118364 E=  1038090.3000129580 steps=10000 RMS= 0.16815     Markov E=    -395.7192627     t=   478534.4
Qu     118365 E=     -383.2941088191 steps=  808 RMS= 0.81274E-03 Markov E=    -395.7192627     t=   478537.2
Qu     118366 E=     -391.7401582926 steps=  708 RMS= 0.92441E-03 Markov E=    -395.7192627     t=   478539.5
Qu     118367 E=     -388.9749485077 steps=  627 RMS= 0.87829E-03 Markov E=    -391.7401583     t=   478541.5
Qu     118368 E=     -391.9538205797 steps=  670 RMS= 0.92372E-03 Markov E=    -391.7401583     t=   478543.7
Qu     118369 E=     -385.3568114103 steps=  627 RMS= 0.92601E-03 Markov E=    -391.9538206     t=   478545.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118370  did not converge
Qu     118370 E=     -383.8431823660 steps=  997 RMS= 0.58601E-01 Markov E=    -391.9538206     t=   478549.1
Qu     118371 E=     -391.2895567124 steps=  469 RMS= 0.85738E-03 Markov E=    -391.9538206     t=   478550.5
Qu     118372 E=     -383.8486168289 steps=  554 RMS= 0.83383E-03 Markov E=    -391.9538206     t=   478552.2
Qu     118373 E=     -376.1769693176 steps=  556 RMS= 0.87836E-03 Markov E=    -391.9538206     t=   478553.8
Qu     118374 E=     -388.3527646024 steps=  428 RMS= 0.66408E-03 Markov E=    -391.9538206     t=   478555.0
Qu     118375 E=     -366.7565667616 steps=  679 RMS= 0.81386E-03 Markov E=    -391.9538206     t=   478557.2
Qu     118376 E=     -390.5192375720 steps=  654 RMS= 0.98103E-03 Markov E=    -391.9538206     t=   478559.3
Qu     118377 E=     -381.5117868701 steps=  582 RMS= 0.93111E-03 Markov E=    -390.5192376     t=   478561.1
Qu     118378 E=     -394.3849998399 steps=  416 RMS= 0.74653E-03 Markov E=    -390.5192376     t=   478562.3
Qu     118379 E=     -384.7900072374 steps=  828 RMS= 0.76896E-03 Markov E=    -394.3849998     t=   478565.1
Qu     118380 E=     -392.1338082435 steps=  820 RMS= 0.93994E-03 Markov E=    -394.3849998     t=   478568.0
Qu     118381 E=     -385.2423617490 steps=  712 RMS= 0.79349E-03 Markov E=    -394.3849998     t=   478570.3
Qu     118382 E=     -394.3849901722 steps=  387 RMS= 0.73121E-03 Markov E=    -394.3849998     t=   478571.3
Qu     118383 E=     -393.5382136656 steps=  718 RMS= 0.81308E-03 Markov E=    -394.3849902     t=   478573.6
Qu     118384 E=     -383.5224008068 steps=  900 RMS= 0.69411E-03 Markov E=    -394.3849902     t=   478576.7
Qu     118385 E=     -394.3849924881 steps=  438 RMS= 0.98923E-03 Markov E=    -394.3849902     t=   478577.9
Qu     118386 E=     -383.3530189807 steps=  727 RMS= 0.85759E-03 Markov E=    -394.3849925     t=   478580.2
Qu     118387 E=     -394.7420646781 steps=  683 RMS= 0.91898E-03 Markov E=    -394.3849925     t=   478582.4
Qu     118388 E=     -394.7386062855 steps=  470 RMS= 0.75333E-03 Markov E=    -394.7420647     t=   478583.7
Qu     118389 E=     -378.1468366474 steps=  724 RMS= 0.98247E-03 Markov E=    -394.7386063     t=   478586.2
Qu     118390 E=     -392.3762954453 steps=  797 RMS= 0.94341E-03 Markov E=    -394.7386063     t=   478589.0
Qu     118391 E=     -394.7420007229 steps=  685 RMS= 0.84215E-03 Markov E=    -394.7386063     t=   478591.2
Qu     118392 E=     -394.7386249958 steps=  490 RMS= 0.87399E-03 Markov E=    -394.7420007     t=   478592.6
Qu     118393 E=     -391.9708509005 steps=  443 RMS= 0.88009E-03 Markov E=    -394.7386250     t=   478593.9
Qu     118394 E=     -394.5841523293 steps=  501 RMS= 0.85259E-03 Markov E=    -394.7386250     t=   478595.3
Qu     118395 E=     -394.3849998677 steps=  427 RMS= 0.71238E-03 Markov E=    -394.5841523     t=   478596.5
Qu     118396 E=     -395.5251132795 steps=  446 RMS= 0.99238E-03 Markov E=    -394.5841523     t=   478597.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     118397 E=     -378.3659424277 steps=  925 RMS= 0.96408E-03 Markov E=    -395.5251133     t=   478601.5
Qu     118398 E=     -393.4519323744 steps=  558 RMS= 0.85162E-03 Markov E=    -395.5251133     t=   478603.3
Qu     118399 E=     -395.5252095409 steps=  385 RMS= 0.91256E-03 Markov E=    -395.5251133     t=   478604.3
Qu     118400 E=     -395.5252457380 steps=  429 RMS= 0.95824E-03 Markov E=    -395.5252095     t=   478605.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     118401 E=     -395.5252439741 steps=  419 RMS= 0.99676E-03 Markov E=    -395.5252457     t=   478606.7
Qu     118402 E=     -399.2420552458 steps=  418 RMS= 0.87441E-03 Markov E=    -395.5252440     t=   478607.9
Qu     118403 E=     2120.8505925734 steps= 1016 RMS= 0.61332E-03 Markov E=    -399.2420552     t=   478611.5
Qu     118404 E=     -394.8864256285 steps=  801 RMS= 0.84911E-03 Markov E=    -399.2420552     t=   478614.2
Qu     118405 E=     -378.5164452596 steps=  759 RMS= 0.75303E-03 Markov E=    -399.2420552     t=   478616.8
Qu     118406 E=     -397.5755393014 steps=  737 RMS= 0.95345E-03 Markov E=    -399.2420552     t=   478619.4
Qu     118407 E=     -389.7577343138 steps=  450 RMS= 0.87947E-03 Markov E=    -397.5755393     t=   478620.6
Qu     118408 E=     -386.9013222489 steps=  750 RMS= 0.93520E-03 Markov E=    -397.5755393     t=   478623.3
Qu     118409 E=     -391.2957199814 steps=  486 RMS= 0.99068E-03 Markov E=    -397.5755393     t=   478624.7
Qu     118410 E=     -393.4923748414 steps=  742 RMS= 0.87604E-03 Markov E=    -397.5755393     t=   478627.2
Qu     118411 E=     -387.4867319176 steps=  697 RMS= 0.98359E-03 Markov E=    -397.5755393     t=   478629.6
Qu     118412 E=     -385.5110781438 steps=  464 RMS= 0.91585E-03 Markov E=    -397.5755393     t=   478630.8
Qu     118413 E=     -392.1731457135 steps=  423 RMS= 0.98308E-03 Markov E=    -397.5755393     t=   478632.0
Qu     118414 E=     -397.8893377931 steps=  444 RMS= 0.84481E-03 Markov E=    -397.5755393     t=   478633.3
Qu     118415 E=     3268.4951199756 steps=  797 RMS= 0.93329E-03 Markov E=    -397.8893378     t=   478636.1
Qu     118416 E=     -385.0738862550 steps=  837 RMS= 0.60688E-03 Markov E=    -397.8893378     t=   478639.1
Qu     118417 E=     -397.7412099348 steps=  761 RMS= 0.89561E-03 Markov E=    -397.8893378     t=   478641.8
Qu     118418 E=     -394.2650800664 steps= 1059 RMS= 0.81613E-03 Markov E=    -397.7412099     t=   478645.7
Qu     118419 E=     -392.6310207742 steps=  763 RMS= 0.76030E-03 Markov E=    -397.7412099     t=   478648.3
Qu     118420 E=     -396.3577050379 steps=  387 RMS= 0.98687E-03 Markov E=    -397.7412099     t=   478649.4
Qu     118421 E=     -395.7376203279 steps=  426 RMS= 0.83114E-03 Markov E=    -397.7412099     t=   478650.6
Qu     118422 E=     -397.7412289580 steps=  407 RMS= 0.82887E-03 Markov E=    -397.7412099     t=   478651.7
Qu     118423 E=     -385.1378179684 steps=  850 RMS= 0.70484E-03 Markov E=    -397.7412290     t=   478654.6
Qu     118424 E=     -392.3872571081 steps=  509 RMS= 0.86275E-03 Markov E=    -397.7412290     t=   478656.1
Qu     118425 E=     -393.1353518088 steps=  406 RMS= 0.92709E-03 Markov E=    -397.7412290     t=   478657.3
Qu     118426 E=     -397.7412249163 steps=  405 RMS= 0.98956E-03 Markov E=    -397.7412290     t=   478658.4
Qu     118427 E=     -387.8166949219 steps=  551 RMS= 0.91847E-03 Markov E=    -397.7412249     t=   478660.1
Qu     118428 E=     -396.9945879058 steps=  444 RMS= 0.97267E-03 Markov E=    -397.7412249     t=   478661.3
Qu     118429 E=     -385.0415352645 steps=  820 RMS= 0.72379E-03 Markov E=    -396.9945879     t=   478664.2
WARNING - Quench  118430  did not converge
Qu     118430 E=  1069291.6680897770 steps=10000 RMS= 0.84755     Markov E=    -396.9945879     t=   478708.7
Qu     118431 E=     -381.2096619975 steps=  478 RMS= 0.94456E-03 Markov E=    -396.9945879     t=   478710.1
Qu     118432 E=     -394.9600647353 steps=  787 RMS= 0.69335E-03 Markov E=    -396.9945879     t=   478712.8
Qu     118433 E=     -389.7865832661 steps=  501 RMS= 0.97470E-03 Markov E=    -394.9600647     t=   478714.5
Qu     118434 E=     -381.9532235393 steps=  576 RMS= 0.80900E-03 Markov E=    -394.9600647     t=   478716.6
Qu     118435 E=     -390.1973042470 steps=  509 RMS= 0.92375E-03 Markov E=    -394.9600647     t=   478718.4
Qu     118436 E=     -394.6309183527 steps=  784 RMS= 0.94365E-03 Markov E=    -394.9600647     t=   478721.7
Qu     118437 E=     2943.7242362527 steps=  805 RMS= 0.75520E-03 Markov E=    -394.9600647     t=   478725.2
Qu     118438 E=     -391.4997503862 steps=  492 RMS= 0.90250E-03 Markov E=    -394.9600647     t=   478726.9
WARNING - Quench  118439  did not converge
Qu     118439 E=  1734972.9167635420 steps=10000 RMS=  7.5122     Markov E=    -394.9600647     t=   478781.8
Qu     118440 E=     -385.8745865140 steps=  461 RMS= 0.92499E-03 Markov E=    -394.9600647     t=   478783.3
Qu     118441 E=     -386.3277357679 steps=  670 RMS= 0.71461E-03 Markov E=    -394.9600647     t=   478785.8
Qu     118442 E=     -388.9567300968 steps=  666 RMS= 0.79409E-03 Markov E=    -394.9600647     t=   478788.4
Qu     118443 E=     -394.6041119768 steps=  363 RMS= 0.82360E-03 Markov E=    -394.9600647     t=   478789.5
Qu     118444 E=     -396.1627862987 steps=  440 RMS= 0.99031E-03 Markov E=    -394.6041120     t=   478790.9
Qu     118445 E=     -382.3002618366 steps=  585 RMS= 0.97587E-03 Markov E=    -396.1627863     t=   478793.0
Qu     118446 E=     -388.9133010549 steps=  421 RMS= 0.88502E-03 Markov E=    -396.1627863     t=   478794.3
Qu     118447 E=     -388.8584925222 steps=  587 RMS= 0.79722E-03 Markov E=    -396.1627863     t=   478796.4
Qu     118448 E=     -369.2155242223 steps=  686 RMS= 0.94409E-03 Markov E=    -396.1627863     t=   478799.1
Qu     118449 E=     -399.4201508728 steps=  632 RMS= 0.99016E-03 Markov E=    -396.1627863     t=   478801.5
WARNING - Quench  118450  did not converge
Qu     118450 E=  1177914.9660829460 steps=10000 RMS=  2.2260     Markov E=    -399.4201509     t=   478858.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     118451 E=     -386.4586427821 steps=  674 RMS= 0.63260E-03 Markov E=    -399.4201509     t=   478860.7
Qu     118452 E=     -400.6258397597 steps=  418 RMS= 0.88982E-03 Markov E=    -399.4201509     t=   478862.1
Qu     118453 E=     -380.0878363208 steps=  693 RMS= 0.92856E-03 Markov E=    -400.6258398     t=   478864.8
Qu     118454 E=     -399.0054131287 steps=  626 RMS= 0.66961E-03 Markov E=    -400.6258398     t=   478867.2
Qu     118455 E=     -375.2050798496 steps=  695 RMS= 0.85762E-03 Markov E=    -400.6258398     t=   478869.9
Qu     118456 E=     -400.6258174697 steps=  464 RMS= 0.93981E-03 Markov E=    -400.6258398     t=   478871.4
Qu     118457 E=     -399.1077877986 steps=  422 RMS= 0.87693E-03 Markov E=    -400.6258175     t=   478872.8
Qu     118458 E=     -395.2696890868 steps=  411 RMS= 0.98789E-03 Markov E=    -399.1077878     t=   478874.1
Qu     118459 E=     -391.3773951405 steps=  413 RMS= 0.74335E-03 Markov E=    -399.1077878     t=   478875.3
Qu     118460 E=     -399.1077804172 steps=  354 RMS= 0.87464E-03 Markov E=    -399.1077878     t=   478876.4
Qu     118461 E=     -389.9114079714 steps=  506 RMS= 0.88758E-03 Markov E=    -399.1077804     t=   478878.1
Qu     118462 E=     -382.4720612131 steps=  635 RMS= 0.69164E-03 Markov E=    -399.1077804     t=   478880.6
Qu     118463 E=     -391.5876704884 steps=  618 RMS= 0.84459E-03 Markov E=    -399.1077804     t=   478882.9
Qu     118464 E=     -381.6784213749 steps=  693 RMS= 0.85776E-03 Markov E=    -399.1077804     t=   478885.7
Qu     118465 E=     -397.2052532142 steps=  378 RMS= 0.90333E-03 Markov E=    -399.1077804     t=   478886.8
Qu     118466 E=     -398.7393223846 steps=  448 RMS= 0.96185E-03 Markov E=    -399.1077804     t=   478888.3
Qu     118467 E=     -397.9174051404 steps=  613 RMS= 0.97089E-03 Markov E=    -398.7393224     t=   478890.7
Qu     118468 E=     -391.6809638713 steps=  916 RMS= 0.82761E-03 Markov E=    -397.9174051     t=   478894.9
Qu     118469 E=     -397.9084837216 steps=  442 RMS= 0.86110E-03 Markov E=    -397.9174051     t=   478896.3
Qu     118470 E=     -395.0304734301 steps=  665 RMS= 0.82284E-03 Markov E=    -397.9084837     t=   478899.0
Qu     118471 E=     -391.8652208440 steps=  759 RMS= 0.99955E-03 Markov E=    -395.0304734     t=   478902.2
WARNING - Quench  118472  did not converge
Qu     118472 E=   602799.8855631852 steps=10000 RMS= 0.64522E-02 Markov E=    -395.0304734     t=   478958.4
Qu     118473 E=     -395.8247319374 steps=  788 RMS= 0.86312E-03 Markov E=    -395.0304734     t=   478961.8
Qu     118474 E=     -369.3288705882 steps=  849 RMS= 0.99347E-03 Markov E=    -395.8247319     t=   478965.3
WARNING - Quench  118475  did not converge
Qu     118475 E=  1010159.8805719180 steps=10000 RMS= 0.90903     Markov E=    -395.8247319     t=   479021.4
Qu     118476 E=     -380.7794656352 steps=  813 RMS= 0.78949E-03 Markov E=    -395.8247319     t=   479024.9
Qu     118477 E=     -384.7714357096 steps=  758 RMS= 0.88249E-03 Markov E=    -395.8247319     t=   479028.1
WARNING - Quench  118478  did not converge
Qu     118478 E=  1243253.1312087390 steps=10000 RMS=  21.405     Markov E=    -395.8247319     t=   479083.8
Qu     118479 E=     -377.9009399450 steps=  739 RMS= 0.84854E-03 Markov E=    -395.8247319     t=   479086.9
Qu     118480 E=     -396.0023516207 steps=  894 RMS= 0.87848E-03 Markov E=    -395.8247319     t=   479090.8
Qu     118481 E=     -382.2425935861 steps=  745 RMS= 0.83829E-03 Markov E=    -396.0023516     t=   479093.9
Qu     118482 E=     -386.2929117974 steps=  576 RMS= 0.97668E-03 Markov E=    -396.0023516     t=   479096.0
Qu     118483 E=     -384.6314816584 steps=  614 RMS= 0.93904E-03 Markov E=    -396.0023516     t=   479098.4
Qu     118484 E=     -392.8599493628 steps=  441 RMS= 0.99097E-03 Markov E=    -396.0023516     t=   479099.8
Qu     118485 E=     -375.8010217463 steps=  956 RMS= 0.69287E-03 Markov E=    -396.0023516     t=   479104.1
Qu     118486 E=     -392.8599549824 steps=  469 RMS= 0.66162E-03 Markov E=    -396.0023516     t=   479105.6
Qu     118487 E=     -392.8598803353 steps=  420 RMS= 0.85756E-03 Markov E=    -396.0023516     t=   479106.9
Qu     118488 E=     -387.5535076106 steps=  794 RMS= 0.70979E-03 Markov E=    -396.0023516     t=   479110.2
Qu     118489 E=     -386.6893669623 steps=  898 RMS= 0.92966E-03 Markov E=    -396.0023516     t=   479114.0
Qu     118490 E=     -385.2004637163 steps=  791 RMS= 0.60687E-03 Markov E=    -396.0023516     t=   479117.4
Qu     118491 E=     -386.7707978570 steps=  627 RMS= 0.93545E-03 Markov E=    -396.0023516     t=   479119.8
Qu     118492 E=     -378.6784319503 steps=  786 RMS= 0.92361E-03 Markov E=    -396.0023516     t=   479123.0
Qu     118493 E=     -384.0405613661 steps=  507 RMS= 0.53132E-03 Markov E=    -396.0023516     t=   479124.6
Qu     118494 E=     -396.0023345626 steps=  362 RMS= 0.79874E-03 Markov E=    -396.0023516     t=   479125.7
Qu     118495 E=     -387.4322957805 steps=  725 RMS= 0.92111E-03 Markov E=    -396.0023346     t=   479128.6
Qu     118496 E=     -396.0023522581 steps=  840 RMS= 0.89426E-03 Markov E=    -396.0023346     t=   479132.1
Qu     118497 E=     -392.8599060329 steps=  460 RMS= 0.80379E-03 Markov E=    -396.0023523     t=   479133.6
Qu     118498 E=     -380.6729363958 steps=  660 RMS= 0.81668E-03 Markov E=    -396.0023523     t=   479136.1
Qu     118499 E=     -392.8599334953 steps=  408 RMS= 0.97592E-03 Markov E=    -396.0023523     t=   479137.4
Qu     118500 E=     -391.9794983706 steps=  499 RMS= 0.91565E-03 Markov E=    -396.0023523     t=   479139.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     118501 E=     -384.9098543127 steps=  750 RMS= 0.83473E-03 Markov E=    -396.0023523     t=   479142.2
Qu     118502 E=     -384.6934238139 steps=  496 RMS= 0.99904E-03 Markov E=    -396.0023523     t=   479143.8
Qu     118503 E=     -380.8556998722 steps=  644 RMS= 0.77939E-03 Markov E=    -396.0023523     t=   479146.2
Qu     118504 E=     -396.0023429355 steps=  472 RMS= 0.91704E-03 Markov E=    -396.0023523     t=   479147.8
Qu     118505 E=     -383.3734961128 steps=  686 RMS= 0.33047E-03 Markov E=    -396.0023429     t=   479150.5
Qu     118506 E=     -396.0023450968 steps=  465 RMS= 0.97454E-03 Markov E=    -396.0023429     t=   479152.1
Qu     118507 E=     -394.0998244313 steps=  453 RMS= 0.90909E-03 Markov E=    -396.0023451     t=   479153.6
Qu     118508 E=     -383.4465548904 steps=  799 RMS= 0.95938E-03 Markov E=    -396.0023451     t=   479156.9
Qu     118509 E=     -392.8599412904 steps=  730 RMS= 0.91937E-03 Markov E=    -396.0023451     t=   479159.9
Qu     118510 E=     -382.4331873086 steps= 1142 RMS= 0.93141E-03 Markov E=    -396.0023451     t=   479165.2
Qu     118511 E=     -383.3733892116 steps=  537 RMS= 0.74568E-03 Markov E=    -396.0023451     t=   479167.1
Qu     118512 E=     -392.8599480776 steps=  536 RMS= 0.86691E-03 Markov E=    -396.0023451     t=   479169.1
WARNING - Quench  118513  did not converge
Qu     118513 E=   996465.5408796105 steps=10000 RMS= 0.55274     Markov E=    -396.0023451     t=   479225.9
Qu     118514 E=     -382.5872235711 steps=  672 RMS= 0.87583E-03 Markov E=    -396.0023451     t=   479228.5
Qu     118515 E=     -385.9675538479 steps=  635 RMS= 0.89882E-03 Markov E=    -396.0023451     t=   479230.9
Qu     118516 E=     -396.0023197018 steps=  340 RMS= 0.95858E-03 Markov E=    -396.0023451     t=   479231.8
Qu     118517 E=     -385.9790808822 steps=  438 RMS= 0.74461E-03 Markov E=    -396.0023197     t=   479233.2
Qu     118518 E=     -391.1109102373 steps=  405 RMS= 0.92262E-03 Markov E=    -396.0023197     t=   479234.4
Qu     118519 E=     -391.3040070159 steps=  418 RMS= 0.88468E-03 Markov E=    -396.0023197     t=   479235.8
Qu     118520 E=     -382.8185638538 steps=  651 RMS= 0.55845E-03 Markov E=    -396.0023197     t=   479238.2
Qu     118521 E=     -380.4488334127 steps=  587 RMS= 0.95658E-03 Markov E=    -396.0023197     t=   479240.3
Qu     118522 E=     -400.4450295586 steps=  604 RMS= 0.95535E-03 Markov E=    -396.0023197     t=   479242.6
Qu     118523 E=     -400.4790447555 steps=  402 RMS= 0.81248E-03 Markov E=    -400.4450296     t=   479243.8
Qu     118524 E=     -385.0601138537 steps=  728 RMS= 0.95000E-03 Markov E=    -400.4790448     t=   479246.8
Qu     118525 E=     -400.8718296059 steps=  465 RMS= 0.95038E-03 Markov E=    -400.4790448     t=   479248.3
Qu     118526 E=     -400.8718182043 steps=  424 RMS= 0.93225E-03 Markov E=    -400.8718296     t=   479249.7
Qu     118527 E=     -387.4253916249 steps=  557 RMS= 0.92834E-03 Markov E=    -400.8718182     t=   479251.7
Qu     118528 E=     -401.2097577912 steps=  356 RMS= 0.64074E-03 Markov E=    -400.8718182     t=   479252.7
Qu     118529 E=     -401.2097469706 steps=  333 RMS= 0.97982E-03 Markov E=    -401.2097578     t=   479253.8
Qu     118530 E=     -390.9424523861 steps=  470 RMS= 0.96370E-03 Markov E=    -401.2097470     t=   479255.3
Qu     118531 E=     -391.9963506188 steps=  485 RMS= 0.78641E-03 Markov E=    -401.2097470     t=   479257.0
Qu     118532 E=     -391.3352745213 steps=  721 RMS= 0.91990E-03 Markov E=    -401.2097470     t=   479260.0
Qu     118533 E=     -399.2195623676 steps=  639 RMS= 0.91866E-03 Markov E=    -401.2097470     t=   479262.5
WARNING - Quench  118534  did not converge
Qu     118534 E=  1729101.0659766400 steps=10000 RMS=  4.3120     Markov E=    -401.2097470     t=   479319.5
Qu     118535 E=     -389.4780105484 steps=  547 RMS= 0.87772E-03 Markov E=    -401.2097470     t=   479321.4
Qu     118536 E=     -396.3710875336 steps= 1101 RMS= 0.71940E-03 Markov E=    -401.2097470     t=   479326.5
Qu     118537 E=     -400.8718883015 steps=  602 RMS= 0.82419E-03 Markov E=    -401.2097470     t=   479328.9
Qu     118538 E=     -381.4992216623 steps=  613 RMS= 0.89605E-03 Markov E=    -400.8718883     t=   479331.3
Qu     118539 E=     -388.7182375882 steps=  650 RMS= 0.76960E-03 Markov E=    -400.8718883     t=   479333.8
Qu     118540 E=     -381.9868096236 steps= 1163 RMS= 0.88361E-03 Markov E=    -400.8718883     t=   479339.0
Qu     118541 E=     -385.7188349616 steps=  648 RMS= 0.90869E-03 Markov E=    -400.8718883     t=   479341.5
Qu     118542 E=     -400.9213299935 steps=  556 RMS= 0.99664E-03 Markov E=    -400.8718883     t=   479343.7
Qu     118543 E=     -390.6637431986 steps=  474 RMS= 0.99775E-03 Markov E=    -400.9213300     t=   479345.3
Qu     118544 E=     -384.0397622584 steps=  543 RMS= 0.89768E-03 Markov E=    -400.9213300     t=   479347.2
Qu     118545 E=     -381.1957168824 steps=  674 RMS= 0.91948E-03 Markov E=    -400.9213300     t=   479349.8
Qu     118546 E=     -385.9811486809 steps=  920 RMS= 0.47267E-03 Markov E=    -400.9213300     t=   479354.0
Qu     118547 E=     -397.2214329542 steps=  488 RMS= 0.85740E-03 Markov E=    -400.9213300     t=   479355.6
Qu     118548 E=     -398.2545887495 steps=  457 RMS= 0.95341E-03 Markov E=    -400.9213300     t=   479357.1
Qu     118549 E=     -400.9213138113 steps=  357 RMS= 0.92259E-03 Markov E=    -398.2545887     t=   479358.2
Qu     118550 E=     -399.7660235857 steps=  604 RMS= 0.84443E-03 Markov E=    -400.9213138     t=   479360.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     118551 E=     -368.5741431476 steps= 1054 RMS= 0.86041E-03 Markov E=    -399.7660236     t=   479365.3
Qu     118552 E=     -399.7660247164 steps=  344 RMS= 0.89246E-03 Markov E=    -399.7660236     t=   479366.3
Qu     118553 E=     -399.7660379320 steps=  500 RMS= 0.95767E-03 Markov E=    -399.7660247     t=   479368.0
Qu     118554 E=     -391.1712280615 steps=  639 RMS= 0.93045E-03 Markov E=    -399.7660379     t=   479370.5
Qu     118555 E=     -396.5770222531 steps=  545 RMS= 0.93281E-03 Markov E=    -399.7660379     t=   479372.4
Qu     118556 E=     -394.0538825135 steps=  426 RMS= 0.84878E-03 Markov E=    -399.7660379     t=   479373.8
Qu     118557 E=     -396.3712734070 steps=  405 RMS= 0.88604E-03 Markov E=    -399.7660379     t=   479375.0
Qu     118558 E=     -390.2247709093 steps=  420 RMS= 0.65491E-03 Markov E=    -399.7660379     t=   479376.3
Qu     118559 E=     -397.5443569012 steps=  477 RMS= 0.94063E-03 Markov E=    -399.7660379     t=   479377.9
Qu     118560 E=     -396.3712940560 steps=  478 RMS= 0.83837E-03 Markov E=    -399.7660379     t=   479379.4
Qu     118561 E=     -389.0429261177 steps=  512 RMS= 0.92899E-03 Markov E=    -399.7660379     t=   479381.2
Qu     118562 E=     -399.7660214151 steps=  337 RMS= 0.76724E-03 Markov E=    -399.7660379     t=   479382.2
Qu     118563 E=     -376.1306472636 steps=  685 RMS= 0.89915E-03 Markov E=    -399.7660214     t=   479384.4
Qu     118564 E=     -393.2216309151 steps=  515 RMS= 0.83337E-03 Markov E=    -399.7660214     t=   479385.9
Qu     118565 E=     -396.3939300701 steps=  513 RMS= 0.80333E-03 Markov E=    -399.7660214     t=   479387.5
Qu     118566 E=     -382.4889913499 steps=  692 RMS= 0.63324E-03 Markov E=    -399.7660214     t=   479389.8
Qu     118567 E=     -389.1601262365 steps=  468 RMS= 0.97600E-03 Markov E=    -399.7660214     t=   479391.1
Qu     118568 E=     -373.9026259784 steps=  672 RMS= 0.92514E-03 Markov E=    -399.7660214     t=   479393.3
Qu     118569 E=     -373.7454243956 steps=  765 RMS= 0.92426E-03 Markov E=    -399.7660214     t=   479395.9
Qu     118570 E=     -378.9149360013 steps=  606 RMS= 0.68441E-03 Markov E=    -399.7660214     t=   479397.9
Qu     118571 E=     -396.3594841685 steps=  620 RMS= 0.78482E-03 Markov E=    -399.7660214     t=   479399.9
Qu     118572 E=     2973.9552347981 steps=  828 RMS= 0.76708E-03 Markov E=    -399.7660214     t=   479402.9
Qu     118573 E=     -382.2945444868 steps=  852 RMS= 0.87244E-03 Markov E=    -399.7660214     t=   479405.9
Qu     118574 E=     -393.2127986048 steps=  452 RMS= 0.93344E-03 Markov E=    -399.7660214     t=   479407.2
Qu     118575 E=     -396.3712664003 steps=  458 RMS= 0.76886E-03 Markov E=    -399.7660214     t=   479408.5
Qu     118576 E=     -393.2128012688 steps=  533 RMS= 0.88117E-03 Markov E=    -399.7660214     t=   479410.2
Qu     118577 E=     -393.3263547531 steps=  661 RMS= 0.87915E-03 Markov E=    -399.7660214     t=   479412.3
Qu     118578 E=     -396.3712517075 steps=  404 RMS= 0.78038E-03 Markov E=    -399.7660214     t=   479413.4
Qu     118579 E=     -376.5378445935 steps=  574 RMS= 0.87502E-03 Markov E=    -399.7660214     t=   479415.2
Qu     118580 E=     -396.5769392155 steps=  394 RMS= 0.82919E-03 Markov E=    -399.7660214     t=   479416.3
Qu     118581 E=     -393.0414945513 steps=  538 RMS= 0.97305E-03 Markov E=    -399.7660214     t=   479417.9
Qu     118582 E=     -384.6309083962 steps=  414 RMS= 0.85373E-03 Markov E=    -399.7660214     t=   479419.0
Qu     118583 E=     -399.7660262869 steps=  393 RMS= 0.76347E-03 Markov E=    -399.7660214     t=   479420.1
Qu     118584 E=     -399.7789546533 steps=  397 RMS= 0.90918E-03 Markov E=    -399.7660263     t=   479421.2
Qu     118585 E=     -391.1515486408 steps=  670 RMS= 0.89559E-03 Markov E=    -399.7789547     t=   479423.4
Qu     118586 E=     -391.4750169215 steps=  757 RMS= 0.78057E-03 Markov E=    -399.7789547     t=   479426.0
Qu     118587 E=     -399.2043074664 steps=  383 RMS= 0.97451E-03 Markov E=    -399.7789547     t=   479427.0
Qu     118588 E=     -392.6479084695 steps=  681 RMS= 0.93822E-03 Markov E=    -399.2043075     t=   479429.3
Qu     118589 E=     -399.2043056715 steps=  432 RMS= 0.98514E-03 Markov E=    -399.2043075     t=   479430.5
Qu     118590 E=     -399.2043165560 steps=  341 RMS= 0.93334E-03 Markov E=    -399.2043057     t=   479431.4
Qu     118591 E=     -382.1516024607 steps=  794 RMS= 0.83361E-03 Markov E=    -399.2043166     t=   479434.2
Qu     118592 E=     -393.2129892660 steps=  632 RMS= 0.60700E-03 Markov E=    -399.2043166     t=   479436.3
Qu     118593 E=     -399.2042898457 steps=  375 RMS= 0.95900E-03 Markov E=    -399.2043166     t=   479437.3
Qu     118594 E=     -396.3712805915 steps=  469 RMS= 0.92751E-03 Markov E=    -399.2042898     t=   479438.7
Qu     118595 E=     -393.2403862251 steps=  464 RMS= 0.99940E-03 Markov E=    -399.2042898     t=   479440.0
Qu     118596 E=     -395.6960131894 steps=  474 RMS= 0.91748E-03 Markov E=    -399.2042898     t=   479441.4
Qu     118597 E=     -396.5769537971 steps=  361 RMS= 0.73865E-03 Markov E=    -399.2042898     t=   479442.3
Qu     118598 E=     -399.2043306714 steps=  433 RMS= 0.80969E-03 Markov E=    -399.2042898     t=   479443.6
Qu     118599 E=     -396.5647863408 steps=  503 RMS= 0.99510E-03 Markov E=    -399.2043307     t=   479445.1
Qu     118600 E=     -390.9218959190 steps=  713 RMS= 0.82112E-03 Markov E=    -399.2043307     t=   479447.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     118601 E=     -396.1105282214 steps=  406 RMS= 0.91584E-03 Markov E=    -399.2043307     t=   479448.6
Qu     118602 E=     -354.9162086702 steps=  786 RMS= 0.90719E-03 Markov E=    -399.2043307     t=   479451.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118603  did not converge
Qu     118603 E=   406323.9147354651 steps= 8840 RMS= 0.43258E-02 Markov E=    -399.2043307     t=   479490.3
WARNING - Quench  118604  did not converge
Qu     118604 E=   966785.6582027947 steps=10000 RMS=  2.9035     Markov E=    -399.2043307     t=   479533.3
Qu     118605 E=     -396.5769507000 steps=  615 RMS= 0.90903E-03 Markov E=    -399.2043307     t=   479535.3
Qu     118606 E=     -396.3712488384 steps=  373 RMS= 0.99607E-03 Markov E=    -399.2043307     t=   479536.3
Qu     118607 E=     -396.1105308783 steps=  320 RMS= 0.73136E-03 Markov E=    -399.2043307     t=   479537.1
Qu     118608 E=     -385.0255632800 steps=  478 RMS= 0.95145E-03 Markov E=    -396.1105309     t=   479538.5
Qu     118609 E=     -391.7810662552 steps=  397 RMS= 0.96404E-03 Markov E=    -396.1105309     t=   479539.6
Qu     118610 E=     -396.5695628984 steps=  640 RMS= 0.83940E-03 Markov E=    -396.1105309     t=   479541.7
Qu     118611 E=     -397.0837115949 steps=  439 RMS= 0.75919E-03 Markov E=    -396.5695629     t=   479542.9
Qu     118612 E=     -397.1185735907 steps=  453 RMS= 0.99297E-03 Markov E=    -397.0837116     t=   479544.2
Qu     118613 E=     -397.0371577425 steps=  401 RMS= 0.95620E-03 Markov E=    -397.1185736     t=   479545.3
Qu     118614 E=     -397.0371709577 steps=  411 RMS= 0.75680E-03 Markov E=    -397.0371577     t=   479546.5
Qu     118615 E=     -397.0370621056 steps=  375 RMS= 0.96724E-03 Markov E=    -397.0371710     t=   479547.5
Qu     118616 E=     -386.9023120935 steps=  768 RMS= 0.95161E-03 Markov E=    -397.0370621     t=   479550.0
Qu     118617 E=     -393.8437797959 steps=  388 RMS= 0.84105E-03 Markov E=    -397.0370621     t=   479551.1
Qu     118618 E=     -397.0371630668 steps=  323 RMS= 0.92633E-03 Markov E=    -397.0370621     t=   479551.9
Qu     118619 E=     -398.0955697802 steps=  652 RMS= 0.88287E-03 Markov E=    -397.0371631     t=   479554.1
Qu     118620 E=     -371.7375904160 steps=  561 RMS= 0.87260E-03 Markov E=    -398.0955698     t=   479555.8
Qu     118621 E=     -390.7797381707 steps=  872 RMS= 0.93065E-03 Markov E=    -398.0955698     t=   479558.9
Qu     118622 E=     -387.0624135234 steps=  588 RMS= 0.78073E-03 Markov E=    -398.0955698     t=   479560.8
Qu     118623 E=     -396.6788692104 steps= 1204 RMS= 0.99953E-03 Markov E=    -398.0955698     t=   479565.4
Qu     118624 E=     -394.6234047368 steps=  549 RMS= 0.89961E-03 Markov E=    -398.0955698     t=   479567.1
Qu     118625 E=     -390.2961557930 steps=  638 RMS= 0.99165E-03 Markov E=    -394.6234047     t=   479569.1
Qu     118626 E=     -387.0640900627 steps=  577 RMS= 0.87463E-03 Markov E=    -394.6234047     t=   479571.0
Qu     118627 E=     -388.5656752923 steps=  726 RMS= 0.96567E-03 Markov E=    -394.6234047     t=   479573.5
Qu     118628 E=     -396.1056544337 steps=  960 RMS= 0.94131E-03 Markov E=    -394.6234047     t=   479576.9
Qu     118629 E=     -397.4825083814 steps=  417 RMS= 0.99463E-03 Markov E=    -396.1056544     t=   479578.1
Qu     118630 E=     -397.4825347477 steps=  641 RMS= 0.73899E-03 Markov E=    -397.4825084     t=   479580.3
Qu     118631 E=     -398.6515274385 steps=  462 RMS= 0.79224E-03 Markov E=    -397.4825347     t=   479581.6
Qu     118632 E=     -397.2633196398 steps=  422 RMS= 0.99417E-03 Markov E=    -398.6515274     t=   479582.8
Qu     118633 E=     -391.8153585511 steps=  674 RMS= 0.96104E-03 Markov E=    -397.2633196     t=   479585.1
Qu     118634 E=     -395.2704291203 steps=  875 RMS= 0.98859E-03 Markov E=    -397.2633196     t=   479588.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118635  did not converge
Qu     118635 E=   755587.6309063063 steps= 5220 RMS= 0.96733E-01 Markov E=    -397.2633196     t=   479612.0
TRP  11 in SEG  1 has failed the amide bond check with angle85.352 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     118636 E=     -380.6247034955 steps=  761 RMS= 0.94115E-03 Markov E=    -397.2633196     t=   479614.7
Qu     118637 E=     -394.7248140251 steps=  420 RMS= 0.98014E-03 Markov E=    -397.2633196     t=   479615.9
Qu     118638 E=     -387.7493761386 steps=  356 RMS= 0.97029E-03 Markov E=    -394.7248140     t=   479616.8
Qu     118639 E=     -394.7247903395 steps=  438 RMS= 0.92582E-03 Markov E=    -394.7248140     t=   479618.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118640  did not converge
Qu     118640 E=   551881.8221439248 steps= 7955 RMS= 0.62278E-01 Markov E=    -394.7247903     t=   479654.3
Qu     118641 E=     -396.1342076398 steps=  586 RMS= 0.90081E-03 Markov E=    -394.7247903     t=   479656.3
Qu     118642 E=     -399.1875686450 steps=  763 RMS= 0.96548E-03 Markov E=    -396.1342076     t=   479659.0
Qu     118643 E=   147530.2315938256 steps= 4182 RMS= 0.98856E-03 Markov E=    -399.1875686     t=   479677.2
Qu     118644 E=     -399.1877749947 steps=  510 RMS= 0.94784E-03 Markov E=    -399.1875686     t=   479678.7
Qu     118645 E=     -399.1877896351 steps=  534 RMS= 0.83795E-03 Markov E=    -399.1877750     t=   479680.4
WARNING - Quench  118646  did not converge
Qu     118646 E=  1026322.0375382910 steps=10000 RMS= 0.81759E-01 Markov E=    -399.1877896     t=   479726.6
Qu     118647 E=     -399.1878573125 steps=  714 RMS= 0.51994E-03 Markov E=    -399.1877896     t=   479729.0
Qu     118648 E=     -390.1713238378 steps= 1061 RMS= 0.92770E-03 Markov E=    -399.1878573     t=   479733.0
Qu     118649 E=     -387.4894645407 steps=  721 RMS= 0.84875E-03 Markov E=    -399.1878573     t=   479735.5
Qu     118650 E=     -393.6094220627 steps=  645 RMS= 0.91903E-03 Markov E=    -399.1878573     t=   479737.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     118651 E=     -400.3792995900 steps=  595 RMS= 0.90438E-03 Markov E=    -399.1878573     t=   479739.5
Qu     118652 E=     -386.7849330129 steps=  833 RMS= 0.78158E-03 Markov E=    -400.3792996     t=   479742.5
Qu     118653 E=     -400.3770269909 steps=  466 RMS= 0.85037E-03 Markov E=    -400.3792996     t=   479743.8
Qu     118654 E=     -399.1877920389 steps=  519 RMS= 0.98193E-03 Markov E=    -400.3770270     t=   479745.5
Qu     118655 E=     -401.2261641951 steps=  660 RMS= 0.57829E-03 Markov E=    -399.1877920     t=   479747.6
Qu     118656 E=     -401.1478672976 steps=  456 RMS= 0.92623E-03 Markov E=    -401.2261642     t=   479749.0
Qu     118657 E=     -401.1479069507 steps=  740 RMS= 0.80614E-03 Markov E=    -401.1478673     t=   479751.7
Qu     118658 E=     -399.0749996808 steps=  417 RMS= 0.91473E-03 Markov E=    -401.1479070     t=   479752.9
Qu     118659 E=     -392.2037932686 steps=  518 RMS= 0.91494E-03 Markov E=    -401.1479070     t=   479754.5
Qu     118660 E=     -394.0746269757 steps=  590 RMS= 0.96773E-03 Markov E=    -401.1479070     t=   479756.4
Qu     118661 E=     -398.8620666721 steps=  447 RMS= 0.71869E-03 Markov E=    -401.1479070     t=   479757.7
Qu     118662 E=     -401.1479067217 steps=  401 RMS= 0.79963E-03 Markov E=    -401.1479070     t=   479758.8
Qu     118663 E=     -399.2342352081 steps=  480 RMS= 0.73380E-03 Markov E=    -401.1479067     t=   479760.3
Qu     118664 E=     -395.1263396416 steps=  602 RMS= 0.99317E-03 Markov E=    -399.2342352     t=   479762.3
Qu     118665 E=     -371.5764988352 steps=  909 RMS= 0.99814E-03 Markov E=    -399.2342352     t=   479765.6
Qu     118666 E=     -390.4545242975 steps=  858 RMS= 0.70663E-03 Markov E=    -399.2342352     t=   479768.6
Qu     118667 E=     -394.1402169551 steps=  605 RMS= 0.86033E-03 Markov E=    -399.2342352     t=   479770.6
Qu     118668 E=     -375.3186060308 steps=  947 RMS= 0.97847E-03 Markov E=    -399.2342352     t=   479774.0
Qu     118669 E=     3285.3226174062 steps=  635 RMS= 0.90254E-03 Markov E=    -399.2342352     t=   479776.1
Qu     118670 E=     -397.0780530980 steps=  434 RMS= 0.98563E-03 Markov E=    -399.2342352     t=   479777.4
Qu     118671 E=     -373.5186108203 steps=  823 RMS= 0.96892E-03 Markov E=    -397.0780531     t=   479780.2
Qu     118672 E=     -395.5303447165 steps=  425 RMS= 0.96694E-03 Markov E=    -397.0780531     t=   479781.4
Qu     118673 E=     -397.0780358738 steps=  418 RMS= 0.91272E-03 Markov E=    -395.5303447     t=   479782.6
Qu     118674 E=     -397.0780677448 steps=  465 RMS= 0.96882E-03 Markov E=    -397.0780359     t=   479784.0
Qu     118675 E=     -390.5243595144 steps=  722 RMS= 0.89357E-03 Markov E=    -397.0780677     t=   479786.4
Qu     118676 E=     -402.0799864578 steps=  769 RMS= 0.99575E-03 Markov E=    -397.0780677     t=   479789.1
Qu     118677 E=     -402.0799618354 steps=  325 RMS= 0.99458E-03 Markov E=    -402.0799865     t=   479789.9
Qu     118678 E=     -398.0680553833 steps=  439 RMS= 0.99402E-03 Markov E=    -402.0799618     t=   479791.2
Qu     118679 E=     -397.0745065843 steps=  697 RMS= 0.89076E-03 Markov E=    -402.0799618     t=   479793.5
Qu     118680 E=     -396.8932808606 steps=  403 RMS= 0.94647E-03 Markov E=    -402.0799618     t=   479794.6
Qu     118681 E=     -398.2656321518 steps=  648 RMS= 0.97032E-03 Markov E=    -402.0799618     t=   479796.6
Qu     118682 E=     -394.8128957347 steps=  445 RMS= 0.99166E-03 Markov E=    -402.0799618     t=   479797.9
Qu     118683 E=     -397.7311706435 steps=  449 RMS= 0.93516E-03 Markov E=    -402.0799618     t=   479799.2
Qu     118684 E=     -396.6672541716 steps=  661 RMS= 0.90670E-03 Markov E=    -402.0799618     t=   479801.4
Qu     118685 E=     -376.7578922040 steps=  744 RMS= 0.74318E-03 Markov E=    -402.0799618     t=   479803.9
Qu     118686 E=     -399.8537302621 steps=  692 RMS= 0.47581E-03 Markov E=    -402.0799618     t=   479806.3
Qu     118687 E=     -400.6337025785 steps=  535 RMS= 0.97173E-03 Markov E=    -399.8537303     t=   479807.9
Qu     118688 E=     -391.9425990302 steps=  443 RMS= 0.90481E-03 Markov E=    -400.6337026     t=   479809.2
Qu     118689 E=     -400.2712724374 steps=  656 RMS= 0.92763E-03 Markov E=    -400.6337026     t=   479811.3
Qu     118690 E=     -395.1842055917 steps=  525 RMS= 0.80368E-03 Markov E=    -400.2712724     t=   479813.0
WARNING - Quench  118691  did not converge
Qu     118691 E=   966886.3726081353 steps=10000 RMS=  2.0946     Markov E=    -400.2712724     t=   479858.4
Qu     118692 E=     -400.1469876191 steps=  464 RMS= 0.99332E-03 Markov E=    -400.2712724     t=   479859.7
Qu     118693 E=     -392.1263176337 steps=  491 RMS= 0.95571E-03 Markov E=    -400.1469876     t=   479861.2
Qu     118694 E=     -398.4982588246 steps=  553 RMS= 0.61850E-03 Markov E=    -400.1469876     t=   479862.9
Qu     118695 E=     -400.1469772382 steps=  348 RMS= 0.83585E-03 Markov E=    -400.1469876     t=   479863.8
Qu     118696 E=     -393.4238692449 steps=  548 RMS= 0.85242E-03 Markov E=    -400.1469772     t=   479865.5
Qu     118697 E=     -397.8298093167 steps=  485 RMS= 0.94053E-03 Markov E=    -400.1469772     t=   479866.9
Qu     118698 E=     -400.1469935752 steps=  430 RMS= 0.73804E-03 Markov E=    -400.1469772     t=   479868.2
Qu     118699 E=     -384.6659387862 steps=  680 RMS= 0.97171E-03 Markov E=    -400.1469936     t=   479870.4
Qu     118700 E=     -400.1469669689 steps=  375 RMS= 0.84779E-03 Markov E=    -400.1469936     t=   479871.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     118701 E=     -398.4997426628 steps=  732 RMS= 0.79559E-03 Markov E=    -400.1469670     t=   479873.9
Qu     118702 E=     -391.0694797151 steps=  648 RMS= 0.88722E-03 Markov E=    -398.4997427     t=   479876.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118703  did not converge
Qu     118703 E=     1769.1434434588 steps=  121 RMS=  8254.7     Markov E=    -398.4997427     t=   479876.9
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     118704 E=     -390.4315355697 steps=  515 RMS= 0.47864E-03 Markov E=    -398.4997427     t=   479878.5
Qu     118705 E=     -396.5039877311 steps=  434 RMS= 0.97186E-03 Markov E=    -398.4997427     t=   479879.7
Qu     118706 E=     -396.6309195573 steps=  482 RMS= 0.95782E-03 Markov E=    -398.4997427     t=   479881.1
Qu     118707 E=     -395.8210874834 steps=  620 RMS= 0.91426E-03 Markov E=    -398.4997427     t=   479883.1
Qu     118708 E=     -398.6955298798 steps=  604 RMS= 0.96238E-03 Markov E=    -398.4997427     t=   479885.2
WARNING - Quench  118709  did not converge
Qu     118709 E=   405983.1484813816 steps=10000 RMS= 0.79090     Markov E=    -398.6955299     t=   479929.4
Qu     118710 E=     -391.7697348088 steps=  633 RMS= 0.80797E-03 Markov E=    -398.6955299     t=   479931.4
Qu     118711 E=     -398.6955068744 steps=  324 RMS= 0.93956E-03 Markov E=    -398.6955299     t=   479932.2
Qu     118712 E=     -395.1806751590 steps=  456 RMS= 0.85885E-03 Markov E=    -398.6955069     t=   479933.5
Qu     118713 E=     -397.1218281832 steps=  469 RMS= 0.97735E-03 Markov E=    -398.6955069     t=   479934.9
Qu     118714 E=     -387.7988465616 steps=  861 RMS= 0.89660E-03 Markov E=    -398.6955069     t=   479937.9
Qu     118715 E=     -399.3046580010 steps=  364 RMS= 0.98727E-03 Markov E=    -398.6955069     t=   479938.8
Qu     118716 E=     -399.3046685828 steps=  432 RMS= 0.92240E-03 Markov E=    -399.3046580     t=   479940.0
Qu     118717 E=     -396.8714034683 steps=  443 RMS= 0.85074E-03 Markov E=    -399.3046686     t=   479941.3
Qu     118718 E=     -399.3046869812 steps=  571 RMS= 0.78666E-03 Markov E=    -399.3046686     t=   479943.1
Qu     118719 E=     -380.6467711710 steps=  799 RMS= 0.71463E-03 Markov E=    -399.3046870     t=   479945.8
Qu     118720 E=     -384.0993614477 steps=  817 RMS= 0.82623E-03 Markov E=    -399.3046870     t=   479948.7
Qu     118721 E=     -397.4551650950 steps=  619 RMS= 0.91098E-03 Markov E=    -399.3046870     t=   479950.7
Qu     118722 E=     -397.4551955456 steps=  496 RMS= 0.94746E-03 Markov E=    -397.4551651     t=   479952.1
Qu     118723 E=     -397.4551288992 steps=  502 RMS= 0.92254E-03 Markov E=    -397.4551955     t=   479953.6
Qu     118724 E=     -397.4647284975 steps=  755 RMS= 0.81358E-03 Markov E=    -397.4551289     t=   479956.1
Qu     118725 E=     -395.2162837979 steps=  877 RMS= 0.95359E-03 Markov E=    -397.4647285     t=   479959.2
Qu     118726 E=     -395.2163197885 steps=  701 RMS= 0.95542E-03 Markov E=    -395.2162838     t=   479961.5
Qu     118727 E=     -395.2163231119 steps=  428 RMS= 0.97596E-03 Markov E=    -395.2163198     t=   479962.7
Qu     118728 E=     -395.2163259761 steps=  809 RMS= 0.98361E-03 Markov E=    -395.2163231     t=   479965.5
Qu     118729 E=     -395.2165106411 steps=  666 RMS= 0.80395E-03 Markov E=    -395.2163260     t=   479967.8
Qu     118730 E=     -394.3447301148 steps=  379 RMS= 0.84911E-03 Markov E=    -395.2165106     t=   479968.7
Qu     118731 E=     -391.8482155331 steps=  419 RMS= 0.86931E-03 Markov E=    -394.3447301     t=   479969.9
Qu     118732 E=     -383.2223210589 steps=  705 RMS= 0.76050E-03 Markov E=    -394.3447301     t=   479972.1
Qu     118733 E=     -391.8482109994 steps=  436 RMS= 0.76219E-03 Markov E=    -394.3447301     t=   479973.3
Qu     118734 E=     -381.9286029631 steps=  730 RMS= 0.95325E-03 Markov E=    -394.3447301     t=   479975.6
Qu     118735 E=     -394.3448351907 steps=  621 RMS= 0.76464E-03 Markov E=    -394.3447301     t=   479977.6
Qu     118736 E=     -385.5929415590 steps=  788 RMS= 0.89406E-03 Markov E=    -394.3448352     t=   479980.3
Qu     118737 E=     -394.3447757923 steps=  415 RMS= 0.82374E-03 Markov E=    -394.3448352     t=   479981.4
Qu     118738 E=     -385.5084100310 steps=  645 RMS= 0.85007E-03 Markov E=    -394.3447758     t=   479983.5
Qu     118739 E=     -391.5870302817 steps=  473 RMS= 0.96575E-03 Markov E=    -394.3447758     t=   479984.9
Qu     118740 E=     -389.7480761610 steps=  699 RMS= 0.53664E-03 Markov E=    -394.3447758     t=   479987.2
Qu     118741 E=     -389.7481954248 steps=  527 RMS= 0.77571E-03 Markov E=    -394.3447758     t=   479988.8
Qu     118742 E=     2101.8331881061 steps=  870 RMS= 0.75789E-03 Markov E=    -394.3447758     t=   479991.9
Qu     118743 E=     -395.2163461754 steps=  472 RMS= 0.98385E-03 Markov E=    -394.3447758     t=   479993.2
Qu     118744 E=     -364.9464735797 steps=  707 RMS= 0.67840E-03 Markov E=    -395.2163462     t=   479995.7
Qu     118745 E=     -395.2163388465 steps=  678 RMS= 0.93632E-03 Markov E=    -395.2163462     t=   479997.9
Qu     118746 E=     -390.7249981435 steps=  758 RMS= 0.95133E-03 Markov E=    -395.2163388     t=   480000.5
Qu     118747 E=     -379.1269575725 steps= 1057 RMS= 0.96618E-03 Markov E=    -395.2163388     t=   480004.0
Qu     118748 E=     -395.2163462732 steps=  446 RMS= 0.92001E-03 Markov E=    -395.2163388     t=   480005.3
Qu     118749 E=     -380.8560191076 steps=  580 RMS= 0.79913E-03 Markov E=    -395.2163463     t=   480007.1
Qu     118750 E=     -395.2658211033 steps=  472 RMS= 0.91328E-03 Markov E=    -395.2163463     t=   480008.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     118751 E=     -395.2661678082 steps=  757 RMS= 0.81512E-03 Markov E=    -395.2658211     t=   480011.0
Qu     118752 E=     -395.2658163796 steps=  475 RMS= 0.79379E-03 Markov E=    -395.2661678     t=   480012.4
Qu     118753 E=     -395.2657693815 steps=  477 RMS= 0.94636E-03 Markov E=    -395.2658164     t=   480013.8
Qu     118754 E=     -395.7021930073 steps=  558 RMS= 0.98897E-03 Markov E=    -395.2657694     t=   480015.5
Qu     118755 E=     -382.5325954823 steps=  747 RMS= 0.60843E-03 Markov E=    -395.7021930     t=   480018.0
Qu     118756 E=     -380.1742156990 steps=  850 RMS= 0.91999E-03 Markov E=    -395.7021930     t=   480021.0
Qu     118757 E=     -396.2295989184 steps=  971 RMS= 0.64595E-03 Markov E=    -395.7021930     t=   480024.4
Qu     118758 E=     -396.2897818352 steps=  481 RMS= 0.79270E-03 Markov E=    -396.2295989     t=   480025.8
Qu     118759 E=     -396.2895530030 steps=  318 RMS= 0.91985E-03 Markov E=    -396.2897818     t=   480026.6
Qu     118760 E=     -394.6694295184 steps=  735 RMS= 0.71654E-03 Markov E=    -396.2895530     t=   480029.0
Qu     118761 E=     -396.2897815270 steps=  492 RMS= 0.46957E-03 Markov E=    -396.2895530     t=   480030.5
Qu     118762 E=     -396.2896632498 steps=  513 RMS= 0.83250E-03 Markov E=    -396.2897815     t=   480032.0
Qu     118763 E=     -396.2897157146 steps=  449 RMS= 0.96233E-03 Markov E=    -396.2896632     t=   480033.2
Qu     118764 E=     -396.2897869664 steps=  580 RMS= 0.90152E-03 Markov E=    -396.2897157     t=   480035.0
Qu     118765 E=     -370.5646406639 steps=  597 RMS= 0.90377E-03 Markov E=    -396.2897870     t=   480037.0
Qu     118766 E=     -390.2623659049 steps=  925 RMS= 0.75549E-03 Markov E=    -396.2897870     t=   480040.3
Qu     118767 E=     -396.2898068515 steps=  512 RMS= 0.84292E-03 Markov E=    -396.2897870     t=   480041.8
Qu     118768 E=     -396.2897779409 steps=  607 RMS= 0.91574E-03 Markov E=    -396.2898069     t=   480043.8
Qu     118769 E=     -390.0504282723 steps=  762 RMS= 0.85400E-03 Markov E=    -396.2897779     t=   480046.4
Qu     118770 E=     -391.8571004256 steps=  586 RMS= 0.66484E-03 Markov E=    -396.2897779     t=   480048.3
Qu     118771 E=     -396.2897849926 steps=  564 RMS= 0.88677E-03 Markov E=    -396.2897779     t=   480050.0
Qu     118772 E=     -378.3414377305 steps=  752 RMS= 0.93266E-03 Markov E=    -396.2897850     t=   480052.6
Qu     118773 E=     -396.3041199935 steps=  777 RMS= 0.83134E-03 Markov E=    -396.2897850     t=   480055.2
Qu     118774 E=     -396.2895165141 steps=  383 RMS= 0.91007E-03 Markov E=    -396.3041200     t=   480056.2
Qu     118775 E=     3283.8939954757 steps= 1088 RMS= 0.97732E-03 Markov E=    -396.2895165     t=   480060.2
Qu     118776 E=     -387.7833180834 steps=  490 RMS= 0.99453E-03 Markov E=    -396.2895165     t=   480061.6
Qu     118777 E=     -384.0506929714 steps=  791 RMS= 0.50339E-03 Markov E=    -396.2895165     t=   480064.3
Qu     118778 E=     -395.5681009497 steps=  667 RMS= 0.80142E-03 Markov E=    -396.2895165     t=   480066.5
Qu     118779 E=     -396.2897756143 steps=  656 RMS= 0.80726E-03 Markov E=    -396.2895165     t=   480068.6
Qu     118780 E=     -396.2897844486 steps=  460 RMS= 0.93380E-03 Markov E=    -396.2897756     t=   480069.9
Qu     118781 E=     -396.2897499680 steps=  463 RMS= 0.97302E-03 Markov E=    -396.2897844     t=   480071.2
Qu     118782 E=     -396.2897955609 steps=  515 RMS= 0.90733E-03 Markov E=    -396.2897500     t=   480072.7
Qu     118783 E=     -381.1581073844 steps=  741 RMS= 0.47284E-03 Markov E=    -396.2897956     t=   480075.0
Qu     118784 E=     -375.6838656046 steps= 1033 RMS= 0.95467E-03 Markov E=    -396.2897956     t=   480078.9
Qu     118785 E=     -386.9752210691 steps=  755 RMS= 0.92635E-03 Markov E=    -396.2897956     t=   480081.5
Qu     118786 E=     -382.3912268678 steps=  767 RMS= 0.64706E-03 Markov E=    -396.2897956     t=   480084.1
Qu     118787 E=     -384.7688433904 steps=  614 RMS= 0.62968E-03 Markov E=    -396.2897956     t=   480086.1
Qu     118788 E=     -390.9797094548 steps=  669 RMS= 0.71080E-03 Markov E=    -396.2897956     t=   480088.3
Qu     118789 E=     -390.5609882722 steps=  747 RMS= 0.84549E-03 Markov E=    -396.2897956     t=   480090.9
Qu     118790 E=     -383.5440378175 steps=  929 RMS= 0.62467E-03 Markov E=    -396.2897956     t=   480094.1
Qu     118791 E=     -388.8301497686 steps=  805 RMS= 0.59094E-03 Markov E=    -396.2897956     t=   480096.7
Qu     118792 E=     -396.2898794203 steps=  606 RMS= 0.90293E-03 Markov E=    -396.2897956     t=   480098.7
Qu     118793 E=     -392.5001042335 steps=  590 RMS= 0.97474E-03 Markov E=    -396.2898794     t=   480100.5
Qu     118794 E=     -396.2897675656 steps=  493 RMS= 0.89732E-03 Markov E=    -396.2898794     t=   480102.0
Qu     118795 E=     -396.2896875578 steps=  481 RMS= 0.96490E-03 Markov E=    -396.2897676     t=   480103.4
Qu     118796 E=     -394.7806853468 steps=  703 RMS= 0.92403E-03 Markov E=    -396.2896876     t=   480105.7
Qu     118797 E=     -394.7806937267 steps=  574 RMS= 0.84791E-03 Markov E=    -394.7806853     t=   480107.5
Qu     118798 E=     -387.5276410882 steps=  885 RMS= 0.74667E-03 Markov E=    -394.7806937     t=   480110.6
Qu     118799 E=     -391.4455424345 steps=  401 RMS= 0.93171E-03 Markov E=    -394.7806937     t=   480111.7
Qu     118800 E=     -395.5618346207 steps=  462 RMS= 0.96623E-03 Markov E=    -394.7806937     t=   480113.0
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     118801 E=     2101.7714581564 steps=  779 RMS= 0.91192E-03 Markov E=    -395.5618346     t=   480115.8
Qu     118802 E=     -396.2507113073 steps=  709 RMS= 0.95600E-03 Markov E=    -395.5618346     t=   480118.1
Qu     118803 E=     -376.5228985814 steps=  512 RMS= 0.93129E-03 Markov E=    -396.2507113     t=   480119.7
Qu     118804 E=     -395.4380947059 steps=  552 RMS= 0.96134E-03 Markov E=    -396.2507113     t=   480121.4
Qu     118805 E=     -382.3253756470 steps=  817 RMS= 0.88044E-03 Markov E=    -395.4380947     t=   480124.1
Qu     118806 E=     -395.6576292577 steps=  804 RMS= 0.97520E-03 Markov E=    -395.4380947     t=   480126.8
Qu     118807 E=     -395.8587933058 steps=  697 RMS= 0.83124E-03 Markov E=    -395.6576293     t=   480129.1
Qu     118808 E=     -384.9671248143 steps=  752 RMS= 0.78016E-03 Markov E=    -395.8587933     t=   480131.6
Qu     118809 E=     -395.4185335612 steps=  575 RMS= 0.64554E-03 Markov E=    -395.8587933     t=   480133.4
Qu     118810 E=     -391.0188977270 steps=  476 RMS= 0.96264E-03 Markov E=    -395.4185336     t=   480134.8
Qu     118811 E=     -380.8817026059 steps=  711 RMS= 0.64735E-03 Markov E=    -395.4185336     t=   480137.1
Qu     118812 E=     -393.8561990154 steps=  646 RMS= 0.83882E-03 Markov E=    -395.4185336     t=   480139.2
Qu     118813 E=     -393.7094771785 steps=  494 RMS= 0.84966E-03 Markov E=    -393.8561990     t=   480140.7
Qu     118814 E=     -393.6785237902 steps=  528 RMS= 0.93809E-03 Markov E=    -393.7094772     t=   480142.4
Qu     118815 E=     -391.4537839539 steps=  723 RMS= 0.98279E-03 Markov E=    -393.6785238     t=   480144.7
Qu     118816 E=     -394.5189397363 steps=  397 RMS= 0.85620E-03 Markov E=    -391.4537840     t=   480145.8
Qu     118817 E=     -398.0837670423 steps=  597 RMS= 0.73258E-03 Markov E=    -394.5189397     t=   480147.8
Qu     118818 E=     -393.0590982219 steps=  887 RMS= 0.82531E-03 Markov E=    -398.0837670     t=   480151.0
Qu     118819 E=     -386.7063005472 steps=  808 RMS= 0.81349E-03 Markov E=    -398.0837670     t=   480153.7
Qu     118820 E=     -398.0837400296 steps=  330 RMS= 0.85068E-03 Markov E=    -398.0837670     t=   480154.6
Qu     118821 E=     2993.5372045539 steps=  825 RMS= 0.84022E-03 Markov E=    -398.0837400     t=   480157.5
Qu     118822 E=     -400.1312815740 steps=  401 RMS= 0.93808E-03 Markov E=    -398.0837400     t=   480158.6
Qu     118823 E=     -396.6935617889 steps=  451 RMS= 0.80605E-03 Markov E=    -400.1312816     t=   480159.9
Qu     118824 E=     -387.4157310903 steps=  852 RMS= 0.72565E-03 Markov E=    -400.1312816     t=   480162.8
Qu     118825 E=     -388.6346210311 steps=  898 RMS= 0.92291E-03 Markov E=    -400.1312816     t=   480165.9
Qu     118826 E=     -398.0837444107 steps=  445 RMS= 0.99506E-03 Markov E=    -400.1312816     t=   480167.2
Qu     118827 E=     -383.6704479435 steps=  451 RMS= 0.91890E-03 Markov E=    -400.1312816     t=   480168.4
Qu     118828 E=     -386.2051201893 steps=  686 RMS= 0.99676E-03 Markov E=    -400.1312816     t=   480170.6
Qu     118829 E=     -397.9465631146 steps=  486 RMS= 0.96011E-03 Markov E=    -400.1312816     t=   480172.0
Qu     118830 E=     -387.8208893901 steps=  838 RMS= 0.82407E-03 Markov E=    -400.1312816     t=   480175.0
Qu     118831 E=     -394.8322288628 steps=  430 RMS= 0.99725E-03 Markov E=    -400.1312816     t=   480176.2
Qu     118832 E=     -375.2418058334 steps=  994 RMS= 0.85047E-03 Markov E=    -400.1312816     t=   480179.8
WARNING - Quench  118833  did not converge
Qu     118833 E=   938969.7153048905 steps=10000 RMS=  4.8811     Markov E=    -400.1312816     t=   480224.2
Qu     118834 E=     -401.5616569160 steps=  389 RMS= 0.95919E-03 Markov E=    -400.1312816     t=   480225.3
Qu     118835 E=     -390.4874605490 steps=  631 RMS= 0.88225E-03 Markov E=    -401.5616569     t=   480227.3
Qu     118836 E=     -397.3039823519 steps=  712 RMS= 0.90701E-03 Markov E=    -401.5616569     t=   480229.6
Qu     118837 E=     -397.3676690944 steps=  879 RMS= 0.93125E-03 Markov E=    -397.3039824     t=   480232.7
Qu     118838 E=     -395.6259229085 steps=  460 RMS= 0.86886E-03 Markov E=    -397.3676691     t=   480234.0
Qu     118839 E=     -397.3676312226 steps=  423 RMS= 0.98574E-03 Markov E=    -397.3676691     t=   480235.2
Qu     118840 E=     -387.6866607926 steps=  513 RMS= 0.94117E-03 Markov E=    -397.3676312     t=   480236.7
Qu     118841 E=     -396.9432482893 steps=  439 RMS= 0.78014E-03 Markov E=    -397.3676312     t=   480238.0
Qu     118842 E=     -396.9432325749 steps=  493 RMS= 0.87685E-03 Markov E=    -396.9432483     t=   480239.4
Qu     118843 E=     -384.5058710429 steps=  892 RMS= 0.91885E-03 Markov E=    -396.9432326     t=   480242.5
Qu     118844 E=     -396.9432258374 steps=  432 RMS= 0.89180E-03 Markov E=    -396.9432326     t=   480243.7
Qu     118845 E=     -396.0845342922 steps=  710 RMS= 0.73986E-03 Markov E=    -396.9432258     t=   480246.1
Qu     118846 E=     -386.1376648090 steps=  792 RMS= 0.84664E-03 Markov E=    -396.0845343     t=   480248.8
Qu     118847 E=     -396.0847540504 steps=  420 RMS= 0.76006E-03 Markov E=    -396.0845343     t=   480250.0
Qu     118848 E=     -400.8032748961 steps=  436 RMS= 0.69129E-03 Markov E=    -396.0847541     t=   480251.2
Qu     118849 E=     -400.8032667068 steps=  460 RMS= 0.91488E-03 Markov E=    -400.8032749     t=   480252.6
Qu     118850 E=     -400.8081247530 steps=  586 RMS= 0.89491E-03 Markov E=    -400.8032667     t=   480254.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     118851 E=     -400.8032755029 steps=  425 RMS= 0.98047E-03 Markov E=    -400.8081248     t=   480255.6
Qu     118852 E=     -373.7091545263 steps=  836 RMS= 0.92366E-03 Markov E=    -400.8032755     t=   480258.4
Qu     118853 E=     -400.8032514189 steps=  749 RMS= 0.87553E-03 Markov E=    -400.8032755     t=   480261.0
Qu     118854 E=     -398.4212257571 steps=  496 RMS= 0.88933E-03 Markov E=    -400.8032514     t=   480262.5
Qu     118855 E=     -381.2319201373 steps=  768 RMS= 0.75554E-03 Markov E=    -400.8032514     t=   480265.1
Qu     118856 E=     -400.8032815837 steps=  375 RMS= 0.75824E-03 Markov E=    -400.8032514     t=   480266.1
Qu     118857 E=     -390.9431496583 steps=  626 RMS= 0.79289E-03 Markov E=    -400.8032816     t=   480268.1
Qu     118858 E=     -392.8132820266 steps=  405 RMS= 0.98554E-03 Markov E=    -400.8032816     t=   480269.3
WARNING - Quench  118859  did not converge
Qu     118859 E=   926420.5600313753 steps=10000 RMS= 0.28019E-01 Markov E=    -400.8032816     t=   480314.3
Qu     118860 E=     2989.0033053851 steps=  872 RMS= 0.74938E-03 Markov E=    -400.8032816     t=   480317.4
Qu     118861 E=     -379.7038557358 steps=  713 RMS= 0.99115E-03 Markov E=    -400.8032816     t=   480319.7
Qu     118862 E=     -383.9217803138 steps= 1264 RMS= 0.70423E-03 Markov E=    -400.8032816     t=   480324.4
Qu     118863 E=     -398.0050815692 steps=  712 RMS= 0.79497E-03 Markov E=    -400.8032816     t=   480326.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118864  did not converge
Qu     118864 E=   552104.8268935363 steps= 5609 RMS= 0.18727E-01 Markov E=    -400.8032816     t=   480352.2
Qu     118865 E=     -388.9551971137 steps=  647 RMS= 0.92218E-03 Markov E=    -400.8032816     t=   480354.3
Qu     118866 E=     -384.7534034049 steps=  878 RMS= 0.60323E-03 Markov E=    -400.8032816     t=   480357.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118867  did not converge
Qu     118867 E=   416511.9732271092 steps= 9653 RMS= 0.47227E-02 Markov E=    -400.8032816     t=   480399.7
Qu     118868 E=     -391.0622454542 steps=  544 RMS= 0.98350E-03 Markov E=    -400.8032816     t=   480401.4
Qu     118869 E=     -398.4212103191 steps=  432 RMS= 0.92989E-03 Markov E=    -400.8032816     t=   480402.6
Qu     118870 E=     -400.8032656391 steps=  374 RMS= 0.82883E-03 Markov E=    -400.8032816     t=   480403.6
Qu     118871 E=     -400.8032698976 steps=  369 RMS= 0.94903E-03 Markov E=    -400.8032656     t=   480404.6
Qu     118872 E=     -394.5973085377 steps=  583 RMS= 0.96559E-03 Markov E=    -400.8032699     t=   480406.4
Qu     118873 E=     -398.4212254280 steps=  507 RMS= 0.98868E-03 Markov E=    -394.5973085     t=   480408.0
Qu     118874 E=     -401.5735336503 steps=  448 RMS= 0.89733E-03 Markov E=    -398.4212254     t=   480409.3
Qu     118875 E=     -389.6498003991 steps=  554 RMS= 0.91697E-03 Markov E=    -401.5735337     t=   480411.0
Qu     118876 E=     -400.8032632166 steps=  321 RMS= 0.99046E-03 Markov E=    -401.5735337     t=   480411.8
Qu     118877 E=     -398.4212197106 steps=  532 RMS= 0.83852E-03 Markov E=    -400.8032632     t=   480413.4
WARNING - Quench  118878  did not converge
Qu     118878 E=  2314699.5864993890 steps=10000 RMS= 0.41993     Markov E=    -400.8032632     t=   480458.5
Qu     118879 E=     -389.3304615608 steps=  601 RMS= 0.91235E-03 Markov E=    -400.8032632     t=   480460.4
Qu     118880 E=     -392.6386939190 steps=  714 RMS= 0.92484E-03 Markov E=    -400.8032632     t=   480462.8
Qu     118881 E=     -385.0316886977 steps=  777 RMS= 0.96650E-03 Markov E=    -400.8032632     t=   480465.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118882  did not converge
Qu     118882 E=   402534.2906534754 steps= 9608 RMS= 0.21741E-02 Markov E=    -400.8032632     t=   480507.4
Qu     118883 E=     -398.6060580016 steps=  499 RMS= 0.98576E-03 Markov E=    -400.8032632     t=   480508.9
Qu     118884 E=     -395.1908381420 steps=  709 RMS= 0.98915E-03 Markov E=    -400.8032632     t=   480511.4
Qu     118885 E=     -397.6380544772 steps=  526 RMS= 0.94846E-03 Markov E=    -400.8032632     t=   480513.0
Qu     118886 E=     -398.4212027759 steps=  417 RMS= 0.87389E-03 Markov E=    -400.8032632     t=   480514.1
Qu     118887 E=     -394.9525981215 steps=  512 RMS= 0.68461E-03 Markov E=    -400.8032632     t=   480515.7
Qu     118888 E=     -380.3817289391 steps=  737 RMS= 0.95814E-03 Markov E=    -400.8032632     t=   480518.3
Qu     118889 E=     -397.4929813658 steps=  316 RMS= 0.89142E-03 Markov E=    -400.8032632     t=   480519.1
Qu     118890 E=     -392.8133169546 steps=  438 RMS= 0.92142E-03 Markov E=    -400.8032632     t=   480520.3
Qu     118891 E=     -397.3784552148 steps=  400 RMS= 0.86085E-03 Markov E=    -400.8032632     t=   480521.4
WARNING - Quench  118892  did not converge
Qu     118892 E=  2583729.5686104950 steps=10000 RMS=  3.6519     Markov E=    -400.8032632     t=   480565.0
Qu     118893 E=     -400.8032655615 steps=  391 RMS= 0.95863E-03 Markov E=    -400.8032632     t=   480566.0
Qu     118894 E=     -394.3400180320 steps=  421 RMS= 0.80309E-03 Markov E=    -400.8032656     t=   480567.2
Qu     118895 E=     -384.3485796915 steps=  669 RMS= 0.79217E-03 Markov E=    -400.8032656     t=   480569.4
Qu     118896 E=   147172.3400475857 steps= 3822 RMS= 0.98328E-03 Markov E=    -400.8032656     t=   480585.6
Qu     118897 E=     -379.2647528094 steps=  650 RMS= 0.81241E-03 Markov E=    -400.8032656     t=   480587.7
Qu     118898 E=     -378.8571360118 steps=  622 RMS= 0.95251E-03 Markov E=    -400.8032656     t=   480589.8
Qu     118899 E=     -381.2419691140 steps=  899 RMS= 0.88361E-03 Markov E=    -400.8032656     t=   480593.0
Qu     118900 E=     -378.7856504817 steps=  790 RMS= 0.91006E-03 Markov E=    -400.8032656     t=   480595.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     118901 E=     -400.8032661840 steps=  464 RMS= 0.95303E-03 Markov E=    -400.8032656     t=   480597.1
Qu     118902 E=     -398.4212374378 steps=  441 RMS= 0.97489E-03 Markov E=    -400.8032662     t=   480598.4
Qu     118903 E=     -373.8857540772 steps=  797 RMS= 0.63202E-03 Markov E=    -400.8032662     t=   480600.9
Qu     118904 E=     -397.5163273825 steps=  646 RMS= 0.99085E-03 Markov E=    -400.8032662     t=   480603.0
Qu     118905 E=     -395.2789749007 steps=  351 RMS= 0.95931E-03 Markov E=    -400.8032662     t=   480604.0
Qu     118906 E=     -388.7409312736 steps=  672 RMS= 0.95483E-03 Markov E=    -400.8032662     t=   480606.2
Qu     118907 E=     -389.4582231342 steps=  606 RMS= 0.66034E-03 Markov E=    -400.8032662     t=   480608.2
Qu     118908 E=     -389.3565765099 steps=  634 RMS= 0.97383E-03 Markov E=    -400.8032662     t=   480610.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118909  did not converge
Qu     118909 E=  1166945.6726942940 steps= 8066 RMS= 0.10431E-01 Markov E=    -400.8032662     t=   480646.7
Qu     118910 E=     -387.3454698538 steps=  514 RMS= 0.93877E-03 Markov E=    -400.8032662     t=   480648.2
Qu     118911 E=     -388.7738069077 steps=  494 RMS= 0.88371E-03 Markov E=    -400.8032662     t=   480649.6
Qu     118912 E=     -396.7991946192 steps=  842 RMS= 0.85398E-03 Markov E=    -400.8032662     t=   480652.6
Qu     118913 E=     -392.4054375260 steps=  412 RMS= 0.98095E-03 Markov E=    -400.8032662     t=   480653.7
Qu     118914 E=     -398.2371207094 steps=  745 RMS= 0.97517E-03 Markov E=    -400.8032662     t=   480656.3
Qu     118915 E=     -400.8031840493 steps=  693 RMS= 0.98909E-03 Markov E=    -400.8032662     t=   480658.6
Qu     118916 E=     -389.5236461133 steps=  586 RMS= 0.84991E-03 Markov E=    -400.8031840     t=   480660.5
Qu     118917 E=     -393.3785856611 steps=  515 RMS= 0.79196E-03 Markov E=    -400.8031840     t=   480662.0
Qu     118918 E=     -391.1580587626 steps=  559 RMS= 0.92359E-03 Markov E=    -400.8031840     t=   480663.7
Qu     118919 E=     -381.9980353801 steps=  900 RMS= 0.89246E-03 Markov E=    -400.8031840     t=   480666.9
Qu     118920 E=     -400.8032839667 steps=  646 RMS= 0.93933E-03 Markov E=    -400.8031840     t=   480669.1
Qu     118921 E=     -390.1304448054 steps=  718 RMS= 0.96658E-03 Markov E=    -400.8032840     t=   480671.5
Qu     118922 E=     -400.8032829977 steps=  503 RMS= 0.65275E-03 Markov E=    -400.8032840     t=   480673.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118923  did not converge
Qu     118923 E=     -385.8047813046 steps=  993 RMS= 0.78489E-01 Markov E=    -400.8032830     t=   480676.8
Qu     118924 E=     -384.7307112723 steps=  411 RMS= 0.74182E-03 Markov E=    -400.8032830     t=   480677.9
Qu     118925 E=     -392.7466111832 steps=  686 RMS= 0.80500E-03 Markov E=    -400.8032830     t=   480680.1
Qu     118926 E=     -397.3784856704 steps=  410 RMS= 0.75608E-03 Markov E=    -400.8032830     t=   480681.3
Qu     118927 E=     -400.8032475292 steps=  614 RMS= 0.89062E-03 Markov E=    -400.8032830     t=   480683.3
Qu     118928 E=     -400.8032395163 steps=  339 RMS= 0.93438E-03 Markov E=    -400.8032475     t=   480684.2
Qu     118929 E=     -400.8032732283 steps=  772 RMS= 0.63294E-03 Markov E=    -400.8032395     t=   480686.9
WARNING - Quench  118930  did not converge
Qu     118930 E=  2583764.7877972250 steps=10000 RMS= 0.11929     Markov E=    -400.8032732     t=   480730.8
Qu     118931 E=     3315.8624244640 steps=  649 RMS= 0.47962E-03 Markov E=    -400.8032732     t=   480732.9
Qu     118932 E=     -397.6396849604 steps=  779 RMS= 0.71603E-03 Markov E=    -400.8032732     t=   480735.6
Qu     118933 E=     -371.3630146747 steps=  986 RMS= 0.96652E-03 Markov E=    -400.8032732     t=   480739.3
Qu     118934 E=     -400.8033476164 steps=  438 RMS= 0.73646E-03 Markov E=    -400.8032732     t=   480740.6
Qu     118935 E=   147214.3613554417 steps= 5066 RMS= 0.82051E-03 Markov E=    -400.8033476     t=   480762.3
Qu     118936 E=     -370.6509276522 steps=  821 RMS= 0.69115E-03 Markov E=    -400.8033476     t=   480765.2
Qu     118937 E=     -398.4212026215 steps=  479 RMS= 0.98995E-03 Markov E=    -400.8033476     t=   480766.6
Qu     118938 E=     -386.1204583352 steps=  480 RMS= 0.99332E-03 Markov E=    -398.4212026     t=   480768.0
Qu     118939 E=     -398.4212232112 steps=  396 RMS= 0.64144E-03 Markov E=    -398.4212026     t=   480769.1
Qu     118940 E=     -388.5122249131 steps=  660 RMS= 0.77660E-03 Markov E=    -398.4212232     t=   480771.3
Qu     118941 E=     -398.4212111917 steps=  466 RMS= 0.89056E-03 Markov E=    -398.4212232     t=   480772.6
Qu     118942 E=     -401.0882178208 steps=  806 RMS= 0.71820E-03 Markov E=    -398.4212112     t=   480775.4
Qu     118943 E=     -397.6381335542 steps=  734 RMS= 0.64633E-03 Markov E=    -401.0882178     t=   480778.0
Qu     118944 E=     -389.5226784562 steps=  437 RMS= 0.91475E-03 Markov E=    -401.0882178     t=   480779.2
Qu     118945 E=     -401.5735231112 steps=  609 RMS= 0.96922E-03 Markov E=    -401.0882178     t=   480781.2
Qu     118946 E=     -398.4222602116 steps=  579 RMS= 0.96412E-03 Markov E=    -401.5735231     t=   480783.0
Qu     118947 E=     -401.5735189458 steps=  319 RMS= 0.65998E-03 Markov E=    -401.5735231     t=   480783.8
Qu     118948 E=     -376.6158579775 steps=  938 RMS= 0.80903E-03 Markov E=    -401.5735189     t=   480786.9
Qu     118949 E=     -368.4648344337 steps=  751 RMS= 0.79851E-03 Markov E=    -401.5735189     t=   480789.4
Qu     118950 E=     -388.7361440298 steps=  798 RMS= 0.65555E-03 Markov E=    -401.5735189     t=   480792.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     118951 E=     -401.5735372331 steps=  384 RMS= 0.85893E-03 Markov E=    -401.5735189     t=   480793.2
Qu     118952 E=     -386.8433821260 steps=  690 RMS= 0.88567E-03 Markov E=    -401.5735372     t=   480795.4
Qu     118953 E=     -397.5163202827 steps=  677 RMS= 0.94731E-03 Markov E=    -401.5735372     t=   480797.7
Qu     118954 E=     -396.7983538850 steps=  616 RMS= 0.70778E-03 Markov E=    -401.5735372     t=   480799.7
Qu     118955 E=     -398.4264189805 steps=  713 RMS= 0.63104E-03 Markov E=    -401.5735372     t=   480802.1
Qu     118956 E=     -384.2782845074 steps=  824 RMS= 0.45154E-03 Markov E=    -401.5735372     t=   480804.9
Qu     118957 E=     -400.1786682165 steps=  693 RMS= 0.84735E-03 Markov E=    -401.5735372     t=   480807.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118958  did not converge
Qu     118958 E=   965766.2303574475 steps= 7925 RMS= 0.36563E-02 Markov E=    -400.1786682     t=   480842.3
WARNING - Quench  118959  did not converge
Qu     118959 E=   965767.8276617887 steps=10000 RMS= 0.41363     Markov E=    -400.1786682     t=   480887.0
Qu     118960 E=     -393.7348413926 steps=  737 RMS= 0.87139E-03 Markov E=    -400.1786682     t=   480889.6
Qu     118961 E=     -388.7930878792 steps=  784 RMS= 0.31906E-03 Markov E=    -400.1786682     t=   480892.3
Qu     118962 E=     -363.7555827924 steps=  574 RMS= 0.91769E-03 Markov E=    -400.1786682     t=   480894.1
Qu     118963 E=     -370.6602343227 steps=  754 RMS= 0.77071E-03 Markov E=    -400.1786682     t=   480896.5
Qu     118964 E=     -397.0566246271 steps=  510 RMS= 0.75142E-03 Markov E=    -400.1786682     t=   480898.0
Qu     118965 E=     -389.1349177338 steps=  481 RMS= 0.90934E-03 Markov E=    -400.1786682     t=   480899.5
Qu     118966 E=     -388.1813937744 steps=  837 RMS= 0.92761E-03 Markov E=    -400.1786682     t=   480902.4
Qu     118967 E=     -394.0912435741 steps=  768 RMS= 0.62832E-03 Markov E=    -400.1786682     t=   480905.1
Qu     118968 E=     -392.9516048034 steps=  947 RMS= 0.86916E-03 Markov E=    -400.1786682     t=   480908.5
Qu     118969 E=     -384.0315899634 steps= 1020 RMS= 0.86147E-03 Markov E=    -400.1786682     t=   480912.3
Qu     118970 E=     -381.7641378543 steps=  785 RMS= 0.92244E-03 Markov E=    -400.1786682     t=   480915.0
Qu     118971 E=     -389.6641124769 steps=  508 RMS= 0.88728E-03 Markov E=    -400.1786682     t=   480916.5
Qu     118972 E=     -393.1764632260 steps=  736 RMS= 0.90420E-03 Markov E=    -400.1786682     t=   480919.0
Qu     118973 E=     -398.4144904801 steps=  720 RMS= 0.51008E-03 Markov E=    -400.1786682     t=   480921.5
Qu     118974 E=     -393.0204836985 steps=  503 RMS= 0.81841E-03 Markov E=    -400.1786682     t=   480923.0
Qu     118975 E=     -397.0725244568 steps=  486 RMS= 0.82902E-03 Markov E=    -400.1786682     t=   480924.5
Qu     118976 E=     2800.5058406241 steps=  584 RMS= 0.93002E-03 Markov E=    -400.1786682     t=   480926.4
Qu     118977 E=     -388.8096520178 steps=  542 RMS= 0.92578E-03 Markov E=    -400.1786682     t=   480928.1
Qu     118978 E=     -400.1786344849 steps=  396 RMS= 0.87016E-03 Markov E=    -400.1786682     t=   480929.2
Qu     118979 E=     -388.3249163502 steps=  839 RMS= 0.90757E-03 Markov E=    -400.1786345     t=   480932.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  118980  did not converge
Qu     118980 E=   416139.2089570103 steps= 8398 RMS= 0.30382E-02 Markov E=    -400.1786345     t=   480969.9
Qu     118981 E=     -389.2988806541 steps= 1102 RMS= 0.97560E-03 Markov E=    -400.1786345     t=   480973.9
Qu     118982 E=     -397.8507363640 steps=  510 RMS= 0.92880E-03 Markov E=    -400.1786345     t=   480975.4
Qu     118983 E=     -400.1786518255 steps=  598 RMS= 0.95489E-03 Markov E=    -400.1786345     t=   480977.4
Qu     118984 E=     -395.9915590153 steps=  494 RMS= 0.90707E-03 Markov E=    -400.1786518     t=   480978.9
Qu     118985 E=     -400.1786599445 steps=  365 RMS= 0.94948E-03 Markov E=    -400.1786518     t=   480979.8
Qu     118986 E=     -389.9275689277 steps=  359 RMS= 0.86425E-03 Markov E=    -400.1786599     t=   480980.8
Qu     118987 E=     -398.6638643195 steps=  423 RMS= 0.81932E-03 Markov E=    -400.1786599     t=   480982.0
WARNING - Quench  118988  did not converge
Qu     118988 E=   389370.9218503798 steps=10000 RMS=  1.3649     Markov E=    -400.1786599     t=   481026.2
Qu     118989 E=     -384.0944359567 steps=  651 RMS= 0.87384E-03 Markov E=    -400.1786599     t=   481028.2
Qu     118990 E=     -388.6523934741 steps=  622 RMS= 0.96525E-03 Markov E=    -400.1786599     t=   481030.2
Qu     118991 E=     2090.4053457163 steps=  771 RMS= 0.95394E-03 Markov E=    -400.1786599     t=   481032.9
Qu     118992 E=     -397.8507150775 steps=  497 RMS= 0.98057E-03 Markov E=    -400.1786599     t=   481034.3
Qu     118993 E=     -394.5749865964 steps=  748 RMS= 0.92669E-03 Markov E=    -400.1786599     t=   481037.0
Qu     118994 E=     -395.0455797020 steps=  784 RMS= 0.82607E-03 Markov E=    -400.1786599     t=   481039.8
Qu     118995 E=     -400.1787506032 steps=  438 RMS= 0.93095E-03 Markov E=    -400.1786599     t=   481041.0
Qu     118996 E=     -388.0541024199 steps=  621 RMS= 0.98197E-03 Markov E=    -400.1787506     t=   481043.0
Qu     118997 E=     -400.1786695752 steps=  441 RMS= 0.92468E-03 Markov E=    -400.1787506     t=   481044.3
Qu     118998 E=     -393.1512939687 steps=  541 RMS= 0.85983E-03 Markov E=    -400.1786696     t=   481046.0
Qu     118999 E=     -398.6638781227 steps=  886 RMS= 0.94486E-03 Markov E=    -400.1786696     t=   481049.3
Qu     119000 E=     -395.6135193559 steps=  476 RMS= 0.89449E-03 Markov E=    -398.6638781     t=   481050.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     119001 E=     -393.3488549067 steps=  407 RMS= 0.87155E-03 Markov E=    -398.6638781     t=   481051.9
Qu     119002 E=     -400.7478049464 steps=  385 RMS= 0.92696E-03 Markov E=    -398.6638781     t=   481052.9
Qu     119003 E=     -399.3043482745 steps=  405 RMS= 0.97118E-03 Markov E=    -400.7478049     t=   481054.0
WARNING - Quench  119004  did not converge
Qu     119004 E= 20201982.8308920300 steps=10000 RMS=  18.922     Markov E=    -400.7478049     t=   481100.2
Qu     119005 E=     -400.7478187357 steps=  450 RMS= 0.94779E-03 Markov E=    -400.7478049     t=   481101.5
Qu     119006 E=     -398.4145354094 steps=  395 RMS= 0.93309E-03 Markov E=    -400.7478187     t=   481102.6
Qu     119007 E=     -386.8093521753 steps=  587 RMS= 0.96688E-03 Markov E=    -400.7478187     t=   481104.4
Qu     119008 E=     -400.7476518642 steps=  352 RMS= 0.83263E-03 Markov E=    -400.7478187     t=   481105.3
Qu     119009 E=     -392.2997855855 steps=  394 RMS= 0.87311E-03 Markov E=    -400.7476519     t=   481106.4
Qu     119010 E=     -400.7478330299 steps=  404 RMS= 0.90862E-03 Markov E=    -400.7476519     t=   481107.5
Qu     119011 E=     -393.9571195332 steps=  402 RMS= 0.99311E-03 Markov E=    -400.7478330     t=   481108.7
Qu     119012 E=     -386.5769964026 steps=  880 RMS= 0.87907E-03 Markov E=    -400.7478330     t=   481111.8
Qu     119013 E=     -400.7478152975 steps=  361 RMS= 0.80772E-03 Markov E=    -400.7478330     t=   481112.8
Qu     119014 E=     -398.4145140047 steps=  605 RMS= 0.90278E-03 Markov E=    -400.7478153     t=   481114.8
Qu     119015 E=     -384.0031979113 steps=  490 RMS= 0.82608E-03 Markov E=    -398.4145140     t=   481116.2
Qu     119016 E=     -398.4145010059 steps=  448 RMS= 0.97167E-03 Markov E=    -398.4145140     t=   481117.5
Qu     119017 E=     -398.4145341980 steps=  370 RMS= 0.97289E-03 Markov E=    -398.4145010     t=   481118.4
Qu     119018 E=     -393.6470728863 steps=  650 RMS= 0.93765E-03 Markov E=    -398.4145342     t=   481120.6
Qu     119019 E=     -395.5895846903 steps=  860 RMS= 0.87145E-03 Markov E=    -398.4145342     t=   481123.6
Qu     119020 E=     -398.4145289103 steps=  483 RMS= 0.87333E-03 Markov E=    -398.4145342     t=   481125.1
Qu     119021 E=     -393.7464469466 steps=  747 RMS= 0.71082E-03 Markov E=    -398.4145289     t=   481127.6
Qu     119022 E=     -401.6009326616 steps=  393 RMS= 0.85622E-03 Markov E=    -398.4145289     t=   481128.7
Qu     119023 E=     -383.7759696572 steps=  627 RMS= 0.97509E-03 Markov E=    -401.6009327     t=   481130.7
Qu     119024 E=     -398.6638563173 steps=  383 RMS= 0.93774E-03 Markov E=    -401.6009327     t=   481131.7
Qu     119025 E=     3327.4154969733 steps= 1037 RMS= 0.64060E-03 Markov E=    -401.6009327     t=   481135.5
Qu     119026 E=     2093.8700820387 steps= 1178 RMS= 0.81259E-03 Markov E=    -401.6009327     t=   481139.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119027  did not converge
Qu     119027 E=   552112.9203355835 steps= 8110 RMS= 0.54700E-01 Markov E=    -401.6009327     t=   481177.2
Qu     119028 E=     -392.2497211198 steps=  746 RMS= 0.94152E-03 Markov E=    -401.6009327     t=   481179.8
Qu     119029 E=     -400.7478005101 steps=  429 RMS= 0.82533E-03 Markov E=    -401.6009327     t=   481181.0
Qu     119030 E=     -400.7478220832 steps=  418 RMS= 0.93258E-03 Markov E=    -400.7478005     t=   481182.2
Qu     119031 E=     -388.5545835161 steps=  672 RMS= 0.85970E-03 Markov E=    -400.7478221     t=   481184.4
Qu     119032 E=     -400.7475004409 steps=  654 RMS= 0.89250E-03 Markov E=    -400.7478221     t=   481186.6
Qu     119033 E=     -400.7478424119 steps=  785 RMS= 0.98548E-03 Markov E=    -400.7475004     t=   481189.4
WARNING - Quench  119034  did not converge
Qu     119034 E=  1271684.8458354520 steps=10000 RMS=  2.2557     Markov E=    -400.7478424     t=   481234.9
Qu     119035 E=     -379.7245030984 steps=  765 RMS= 0.63602E-03 Markov E=    -400.7478424     t=   481237.4
Qu     119036 E=     -397.7832032082 steps=  512 RMS= 0.87860E-03 Markov E=    -400.7478424     t=   481239.0
Qu     119037 E=     -388.9442149309 steps=  598 RMS= 0.97701E-03 Markov E=    -400.7478424     t=   481241.0
Qu     119038 E=     -400.7478235339 steps=  854 RMS= 0.72500E-03 Markov E=    -400.7478424     t=   481244.1
Qu     119039 E=     -400.7874431791 steps=  511 RMS= 0.97347E-03 Markov E=    -400.7478235     t=   481245.7
Qu     119040 E=     -398.4145265575 steps=  448 RMS= 0.80700E-03 Markov E=    -400.7874432     t=   481247.0
Qu     119041 E=     -389.2985317892 steps=  641 RMS= 0.97200E-03 Markov E=    -400.7874432     t=   481249.0
Qu     119042 E=     -391.2906367040 steps=  838 RMS= 0.93216E-03 Markov E=    -400.7874432     t=   481251.9
Qu     119043 E=     -393.2660425350 steps=  366 RMS= 0.97452E-03 Markov E=    -400.7874432     t=   481252.9
Qu     119044 E=     -388.1117203062 steps=  585 RMS= 0.75776E-03 Markov E=    -400.7874432     t=   481254.7
Qu     119045 E=     -401.1183082244 steps=  398 RMS= 0.94000E-03 Markov E=    -400.7874432     t=   481255.8
Qu     119046 E=     -379.4867681913 steps=  690 RMS= 0.95307E-03 Markov E=    -401.1183082     t=   481258.1
Qu     119047 E=     -391.8356722307 steps=  696 RMS= 0.89768E-03 Markov E=    -401.1183082     t=   481260.4
Qu     119048 E=     -397.5393476414 steps=  498 RMS= 0.84539E-03 Markov E=    -401.1183082     t=   481261.9
Qu     119049 E=     -376.7309957877 steps=  656 RMS= 0.94718E-03 Markov E=    -401.1183082     t=   481264.0
Qu     119050 E=     -400.7478200777 steps=  388 RMS= 0.84483E-03 Markov E=    -401.1183082     t=   481265.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     119051 E=     -389.2987346195 steps=  694 RMS= 0.97223E-03 Markov E=    -400.7478201     t=   481267.4
Qu     119052 E=     -386.4494484084 steps=  999 RMS= 0.95703E-03 Markov E=    -400.7478201     t=   481271.0
Qu     119053 E=     -400.7478273279 steps=  337 RMS= 0.96657E-03 Markov E=    -400.7478201     t=   481271.9
Qu     119054 E=     -398.4145120821 steps=  441 RMS= 0.90038E-03 Markov E=    -400.7478273     t=   481273.1
Qu     119055 E=     -389.2987844502 steps=  640 RMS= 0.89951E-03 Markov E=    -400.7478273     t=   481275.2
Qu     119056 E=     -401.1183263909 steps=  473 RMS= 0.95826E-03 Markov E=    -400.7478273     t=   481276.6
Qu     119057 E=     -380.8913547079 steps=  676 RMS= 0.87735E-03 Markov E=    -401.1183264     t=   481278.8
Qu     119058 E=     -401.1183183798 steps=  411 RMS= 0.96211E-03 Markov E=    -401.1183264     t=   481279.9
Qu     119059 E=     -391.4250480357 steps=  829 RMS= 0.71635E-03 Markov E=    -401.1183184     t=   481282.8
Qu     119060 E=     -392.7487603703 steps=  633 RMS= 0.87452E-03 Markov E=    -401.1183184     t=   481284.9
Qu     119061 E=     -399.5409782836 steps=  410 RMS= 0.84750E-03 Markov E=    -401.1183184     t=   481286.1
Qu     119062 E=     -381.2132299554 steps=  521 RMS= 0.84042E-03 Markov E=    -401.1183184     t=   481287.5
Qu     119063 E=     -399.5409710454 steps=  500 RMS= 0.90385E-03 Markov E=    -401.1183184     t=   481289.0
Qu     119064 E=     -399.5409510339 steps=  497 RMS= 0.89509E-03 Markov E=    -401.1183184     t=   481290.5
Qu     119065 E=     -399.5409774412 steps=  468 RMS= 0.98359E-03 Markov E=    -401.1183184     t=   481291.9
Qu     119066 E=     -401.1182928760 steps=  451 RMS= 0.94248E-03 Markov E=    -401.1183184     t=   481293.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119067  did not converge
Qu     119067 E=     -376.0576862904 steps=  996 RMS= 0.59044E-02 Markov E=    -401.1182929     t=   481296.9
Qu     119068 E=     -384.5610611161 steps=  530 RMS= 0.93780E-03 Markov E=    -401.1182929     t=   481298.5
Qu     119069 E=     -383.9596337390 steps=  772 RMS= 0.77141E-03 Markov E=    -401.1182929     t=   481301.2
Qu     119070 E=     -386.0679273378 steps=  748 RMS= 0.76652E-03 Markov E=    -401.1182929     t=   481303.8
Qu     119071 E=     -399.5410002655 steps=  516 RMS= 0.85427E-03 Markov E=    -401.1182929     t=   481305.4
Qu     119072 E=     -400.1786587272 steps=  523 RMS= 0.98704E-03 Markov E=    -401.1182929     t=   481307.0
Qu     119073 E=     -377.0456115804 steps=  985 RMS= 0.98436E-03 Markov E=    -401.1182929     t=   481310.6
Qu     119074 E=     -370.9912082491 steps=  700 RMS= 0.96195E-03 Markov E=    -401.1182929     t=   481312.9
Qu     119075 E=     -390.3711663453 steps=  633 RMS= 0.76729E-03 Markov E=    -401.1182929     t=   481315.0
Qu     119076 E=     -397.7421901807 steps=  320 RMS= 0.88251E-03 Markov E=    -401.1182929     t=   481315.8
Qu     119077 E=     -382.6044599589 steps=  710 RMS= 0.99241E-03 Markov E=    -401.1182929     t=   481318.2
Qu     119078 E=     -396.8948158254 steps=  621 RMS= 0.75790E-03 Markov E=    -401.1182929     t=   481320.3
Qu     119079 E=     -391.7146177876 steps=  620 RMS= 0.94124E-03 Markov E=    -401.1182929     t=   481322.3
WARNING - Quench  119080  did not converge
Qu     119080 E=   926428.8806617068 steps=10000 RMS= 0.89529     Markov E=    -401.1182929     t=   481366.0
Qu     119081 E=     -387.3833244003 steps=  669 RMS= 0.97721E-03 Markov E=    -401.1182929     t=   481368.2
Qu     119082 E=     -399.5409359147 steps=  526 RMS= 0.98365E-03 Markov E=    -401.1182929     t=   481369.8
Qu     119083 E=     -391.6048367619 steps=  641 RMS= 0.90468E-03 Markov E=    -401.1182929     t=   481371.9
Qu     119084 E=     -398.9999651644 steps=  425 RMS= 0.91660E-03 Markov E=    -401.1182929     t=   481373.1
Qu     119085 E=     -397.9977816100 steps=  513 RMS= 0.99922E-03 Markov E=    -401.1182929     t=   481374.7
Qu     119086 E=     -382.8382350439 steps=  767 RMS= 0.96644E-03 Markov E=    -401.1182929     t=   481377.3
Qu     119087 E=     -399.5409213521 steps=  685 RMS= 0.74646E-03 Markov E=    -401.1182929     t=   481379.6
Qu     119088 E=     -388.3273757166 steps=  793 RMS= 0.80690E-03 Markov E=    -399.5409214     t=   481382.3
Qu     119089 E=     -399.1460092967 steps=  781 RMS= 0.92736E-03 Markov E=    -399.5409214     t=   481385.0
Qu     119090 E=     -399.5409330425 steps=  380 RMS= 0.83307E-03 Markov E=    -399.1460093     t=   481386.0
Qu     119091 E=     -397.5381880337 steps=  503 RMS= 0.99117E-03 Markov E=    -399.5409330     t=   481387.5
Qu     119092 E=     -381.8541798332 steps=  656 RMS= 0.73588E-03 Markov E=    -399.5409330     t=   481389.5
Qu     119093 E=     -398.8680580762 steps=  773 RMS= 0.79666E-03 Markov E=    -399.5409330     t=   481392.3
Qu     119094 E=     -399.4885141289 steps=  803 RMS= 0.78241E-03 Markov E=    -398.8680581     t=   481395.1
Qu     119095 E=     -397.2085780442 steps=  831 RMS= 0.81956E-03 Markov E=    -399.4885141     t=   481398.1
Qu     119096 E=     -395.2304616852 steps=  570 RMS= 0.95304E-03 Markov E=    -399.4885141     t=   481399.9
WARNING - Quench  119097  did not converge
Qu     119097 E=  1244852.6472823410 steps=10000 RMS= 0.64993     Markov E=    -399.4885141     t=   481444.7
Qu     119098 E=     -392.6334850619 steps=  721 RMS= 0.91505E-03 Markov E=    -399.4885141     t=   481447.2
Qu     119099 E=     -398.5645163048 steps=  549 RMS= 0.85103E-03 Markov E=    -399.4885141     t=   481448.9
Qu     119100 E=     -396.8745533074 steps=  423 RMS= 0.91258E-03 Markov E=    -398.5645163     t=   481450.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     119101 E=     -395.5994954000 steps=  473 RMS= 0.66501E-03 Markov E=    -398.5645163     t=   481451.5
Qu     119102 E=     -383.6088673427 steps=  586 RMS= 0.78645E-03 Markov E=    -398.5645163     t=   481453.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119103  did not converge
Qu     119103 E=     2986.4623144416 steps=  995 RMS= 0.15030     Markov E=    -398.5645163     t=   481456.9
Qu     119104 E=     -398.4223189522 steps=  575 RMS= 0.98442E-03 Markov E=    -398.5645163     t=   481458.7
Qu     119105 E=     -398.5481136203 steps=  821 RMS= 0.90297E-03 Markov E=    -398.4223190     t=   481461.6
Qu     119106 E=     -400.5819989701 steps=  492 RMS= 0.94746E-03 Markov E=    -398.5481136     t=   481463.1
Qu     119107 E=     -398.5483076048 steps=  446 RMS= 0.86774E-03 Markov E=    -400.5819990     t=   481464.4
Qu     119108 E=     -388.9929364835 steps=  850 RMS= 0.66211E-03 Markov E=    -400.5819990     t=   481467.3
Qu     119109 E=     -391.8298436376 steps=  555 RMS= 0.93249E-03 Markov E=    -400.5819990     t=   481469.0
Qu     119110 E=     -392.1846205548 steps=  599 RMS= 0.87869E-03 Markov E=    -400.5819990     t=   481470.9
Qu     119111 E=     -394.0898593652 steps=  626 RMS= 0.84429E-03 Markov E=    -400.5819990     t=   481473.0
Qu     119112 E=     -396.4066830560 steps=  540 RMS= 0.96718E-03 Markov E=    -400.5819990     t=   481474.7
Qu     119113 E=     -399.1062180870 steps=  360 RMS= 0.82861E-03 Markov E=    -400.5819990     t=   481475.6
Qu     119114 E=     -399.2871014411 steps=  479 RMS= 0.93398E-03 Markov E=    -399.1062181     t=   481477.0
Qu     119115 E=     -399.2871350331 steps=  472 RMS= 0.85912E-03 Markov E=    -399.2871014     t=   481478.4
Qu     119116 E=     -400.1623984212 steps=  510 RMS= 0.79707E-03 Markov E=    -399.2871350     t=   481479.9
Qu     119117 E=     -379.5324310205 steps=  692 RMS= 0.96702E-03 Markov E=    -400.1623984     t=   481482.2
Qu     119118 E=     1703.3676134562 steps=  695 RMS= 0.48113E-03 Markov E=    -400.1623984     t=   481484.6
Qu     119119 E=     -396.4478600058 steps=  342 RMS= 0.85188E-03 Markov E=    -400.1623984     t=   481485.5
Qu     119120 E=     -390.3365361428 steps=  530 RMS= 0.94802E-03 Markov E=    -400.1623984     t=   481487.1
Qu     119121 E=     -400.1624209239 steps=  509 RMS= 0.90864E-03 Markov E=    -400.1623984     t=   481488.6
Qu     119122 E=     -400.1624217659 steps=  445 RMS= 0.75067E-03 Markov E=    -400.1624209     t=   481489.9
Qu     119123 E=     -396.5358417634 steps=  455 RMS= 0.91398E-03 Markov E=    -400.1624218     t=   481491.2
Qu     119124 E=     -382.8655136430 steps=  919 RMS= 0.99681E-03 Markov E=    -400.1624218     t=   481494.5
Qu     119125 E=     -400.1624127046 steps=  457 RMS= 0.69715E-03 Markov E=    -400.1624218     t=   481495.8
Qu     119126 E=     -398.0159460358 steps=  395 RMS= 0.93210E-03 Markov E=    -400.1624127     t=   481496.9
Qu     119127 E=     -401.5988724677 steps=  446 RMS= 0.99124E-03 Markov E=    -398.0159460     t=   481498.2
Qu     119128 E=     -383.8041688738 steps=  548 RMS= 0.83474E-03 Markov E=    -401.5988725     t=   481499.8
Qu     119129 E=     -401.7754325120 steps=  929 RMS= 0.70343E-03 Markov E=    -401.5988725     t=   481503.4
Qu     119130 E=     -392.6680952870 steps=  667 RMS= 0.83819E-03 Markov E=    -401.7754325     t=   481505.6
Qu     119131 E=     -386.6043769815 steps=  626 RMS= 0.94198E-03 Markov E=    -401.7754325     t=   481509.1
Qu     119132 E=     -385.0701395728 steps=  487 RMS= 0.77895E-03 Markov E=    -401.7754325     t=   481510.7
Qu     119133 E=     -393.2421398913 steps=  688 RMS= 0.91934E-03 Markov E=    -401.7754325     t=   481513.4
Qu     119134 E=     -389.3837141639 steps=  650 RMS= 0.65609E-03 Markov E=    -401.7754325     t=   481515.9
Qu     119135 E=     -383.4072825333 steps=  960 RMS= 0.80618E-03 Markov E=    -401.7754325     t=   481520.0
Qu     119136 E=     -393.7955358580 steps=  508 RMS= 0.76149E-03 Markov E=    -401.7754325     t=   481521.7
Qu     119137 E=     -401.5988512471 steps=  431 RMS= 0.94878E-03 Markov E=    -401.7754325     t=   481523.0
Qu     119138 E=     -401.5988480549 steps=  368 RMS= 0.85868E-03 Markov E=    -401.5988512     t=   481524.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119139  did not converge
Qu     119139 E=   604458.5755878530 steps= 7947 RMS= 0.10046E-01 Markov E=    -401.5988481     t=   481567.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     119140 E=     -401.5988590055 steps=  670 RMS= 0.95123E-03 Markov E=    -401.5988481     t=   481570.2
Qu     119141 E=     -391.6534434256 steps=  716 RMS= 0.98887E-03 Markov E=    -401.5988590     t=   481573.1
Qu     119142 E=     -391.2194018827 steps=  676 RMS= 0.78908E-03 Markov E=    -401.5988590     t=   481575.7
Qu     119143 E=     3274.1602879616 steps=  615 RMS= 0.83299E-03 Markov E=    -401.5988590     t=   481578.0
Qu     119144 E=     -401.5988223365 steps=  640 RMS= 0.85379E-03 Markov E=    -401.5988590     t=   481580.5
Qu     119145 E=     -399.8367336419 steps=  578 RMS= 0.98471E-03 Markov E=    -401.5988223     t=   481582.7
Qu     119146 E=     2106.2242888827 steps=  724 RMS= 0.98741E-03 Markov E=    -401.5988223     t=   481585.6
Qu     119147 E=     -394.7677586936 steps=  838 RMS= 0.63521E-03 Markov E=    -401.5988223     t=   481589.1
Qu     119148 E=     -376.3443073171 steps= 1363 RMS= 0.89356E-03 Markov E=    -401.5988223     t=   481595.5
Qu     119149 E=     -391.2047898128 steps=  950 RMS= 0.55677E-03 Markov E=    -401.5988223     t=   481599.6
Qu     119150 E=     -401.5988706528 steps=  553 RMS= 0.88206E-03 Markov E=    -401.5988223     t=   481601.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     119151 E=     -386.6089981253 steps=  664 RMS= 0.83449E-03 Markov E=    -401.5988707     t=   481604.0
Qu     119152 E=     -392.3124962896 steps=  484 RMS= 0.82150E-03 Markov E=    -401.5988707     t=   481605.6
Qu     119153 E=     -388.8652776618 steps=  741 RMS= 0.97405E-03 Markov E=    -401.5988707     t=   481608.6
Qu     119154 E=     -380.9794684854 steps=  835 RMS= 0.45244E-03 Markov E=    -401.5988707     t=   481612.0
Qu     119155 E=     -392.3881543919 steps=  820 RMS= 0.98773E-03 Markov E=    -401.5988707     t=   481615.4
Qu     119156 E=     -399.8487370578 steps=  362 RMS= 0.97382E-03 Markov E=    -401.5988707     t=   481616.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119157  did not converge
Qu     119157 E=     -401.6032960099 steps=  988 RMS= 0.22360E-02 Markov E=    -401.5988707     t=   481621.0
Qu     119158 E=     -391.8571749124 steps=  765 RMS= 0.85995E-03 Markov E=    -401.6032960     t=   481624.1
Qu     119159 E=     -390.3054111598 steps=  750 RMS= 0.75522E-03 Markov E=    -401.6032960     t=   481627.0
Qu     119160 E=     -401.5988462222 steps=  393 RMS= 0.84656E-03 Markov E=    -401.6032960     t=   481628.2
Qu     119161 E=     -390.9523058235 steps=  801 RMS= 0.66696E-03 Markov E=    -401.5988462     t=   481631.5
Qu     119162 E=     -401.5988303492 steps=  412 RMS= 0.81949E-03 Markov E=    -401.5988462     t=   481632.8
Qu     119163 E=     -391.2103954865 steps=  513 RMS= 0.98988E-03 Markov E=    -401.5988303     t=   481634.5
Qu     119164 E=     3270.2593278023 steps=  837 RMS= 0.87459E-03 Markov E=    -401.5988303     t=   481638.0
Qu     119165 E=     -399.4947234950 steps=  524 RMS= 0.94551E-03 Markov E=    -401.5988303     t=   481639.8
Qu     119166 E=     -399.4947105455 steps=  456 RMS= 0.98764E-03 Markov E=    -399.4947235     t=   481641.3
Qu     119167 E=     -385.5058856980 steps=  714 RMS= 0.94949E-03 Markov E=    -399.4947105     t=   481644.0
Qu     119168 E=     -401.5988226787 steps=  507 RMS= 0.97060E-03 Markov E=    -399.4947105     t=   481645.8
Qu     119169 E=     -393.3890256164 steps=  686 RMS= 0.99617E-03 Markov E=    -401.5988227     t=   481648.5
Qu     119170 E=     -399.4885604857 steps=  392 RMS= 0.88600E-03 Markov E=    -401.5988227     t=   481649.7
Qu     119171 E=     -388.8676176381 steps=  574 RMS= 0.87782E-03 Markov E=    -401.5988227     t=   481651.8
Qu     119172 E=     -392.8454686672 steps=  673 RMS= 0.77441E-03 Markov E=    -401.5988227     t=   481654.5
Qu     119173 E=     -401.5988750001 steps=  621 RMS= 0.72923E-03 Markov E=    -401.5988227     t=   481656.9
Qu     119174 E=     -392.8452333103 steps=  800 RMS= 0.87870E-03 Markov E=    -401.5988750     t=   481660.2
Qu     119175 E=     -400.9264337345 steps=  696 RMS= 0.89330E-03 Markov E=    -401.5988750     t=   481663.0
Qu     119176 E=     -401.5988656924 steps=  353 RMS= 0.73458E-03 Markov E=    -401.5988750     t=   481664.0
Qu     119177 E=     -401.6003600115 steps=  781 RMS= 0.88742E-03 Markov E=    -401.5988657     t=   481667.2
Qu     119178 E=     -401.5988423211 steps=  454 RMS= 0.91425E-03 Markov E=    -401.6003600     t=   481668.7
Qu     119179 E=     -383.7155375207 steps=  840 RMS= 0.75703E-03 Markov E=    -401.5988423     t=   481672.2
Qu     119180 E=     -400.1243987489 steps=  764 RMS= 0.85817E-03 Markov E=    -401.5988423     t=   481675.4
Qu     119181 E=     -401.5988408078 steps=  426 RMS= 0.91636E-03 Markov E=    -401.5988423     t=   481676.7
Qu     119182 E=     -401.5988549634 steps=  601 RMS= 0.91113E-03 Markov E=    -401.5988408     t=   481679.0
Qu     119183 E=     -392.3742751605 steps=  685 RMS= 0.92807E-03 Markov E=    -401.5988550     t=   481681.7
Qu     119184 E=     -393.0218905564 steps=  429 RMS= 0.85783E-03 Markov E=    -401.5988550     t=   481683.1
Qu     119185 E=     -396.4596492709 steps=  405 RMS= 0.86255E-03 Markov E=    -401.5988550     t=   481684.4
Qu     119186 E=     -401.5988565252 steps=  714 RMS= 0.71694E-03 Markov E=    -401.5988550     t=   481687.3
Qu     119187 E=     -396.1195682998 steps=  638 RMS= 0.98439E-03 Markov E=    -401.5988565     t=   481689.8
Qu     119188 E=     -401.5988666548 steps=  416 RMS= 0.79921E-03 Markov E=    -401.5988565     t=   481691.1
Qu     119189 E=     -399.2792020812 steps=  670 RMS= 0.79651E-03 Markov E=    -401.5988667     t=   481693.6
Qu     119190 E=     -401.5986196768 steps=  747 RMS= 0.87247E-03 Markov E=    -399.2792021     t=   481696.7
Qu     119191 E=     -392.3744257845 steps=  426 RMS= 0.76536E-03 Markov E=    -401.5986197     t=   481698.0
Qu     119192 E=     -401.5988523844 steps=  401 RMS= 0.84060E-03 Markov E=    -401.5986197     t=   481699.2
Qu     119193 E=     -400.9339809539 steps=  860 RMS= 0.51820E-03 Markov E=    -401.5988524     t=   481702.9
Qu     119194 E=     -400.9340541057 steps=  692 RMS= 0.95977E-03 Markov E=    -400.9339810     t=   481705.6
Qu     119195 E=     -381.3442149210 steps=  789 RMS= 0.80973E-03 Markov E=    -400.9340541     t=   481708.8
Qu     119196 E=     -400.9340460971 steps=  362 RMS= 0.98629E-03 Markov E=    -400.9340541     t=   481709.9
Qu     119197 E=     -385.9885640600 steps=  772 RMS= 0.75175E-03 Markov E=    -400.9340461     t=   481712.8
Qu     119198 E=     -400.9340544713 steps=  332 RMS= 0.82525E-03 Markov E=    -400.9340461     t=   481713.7
Qu     119199 E=     -385.1359985624 steps=  786 RMS= 0.93224E-03 Markov E=    -400.9340545     t=   481716.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119200  did not converge
Qu     119200 E=   403320.2098628044 steps= 7129 RMS= 0.26656E-02 Markov E=    -400.9340545     t=   481756.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     119201 E=     2099.7351841383 steps=  809 RMS= 0.83791E-03 Markov E=    -400.9340545     t=   481759.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119202  did not converge
Qu     119202 E=   606954.3682825078 steps= 5847 RMS= 0.48474E-02 Markov E=    -400.9340545     t=   481791.6
Qu     119203 E=     3318.9814742289 steps=  670 RMS= 0.83199E-03 Markov E=    -400.9340545     t=   481794.3
Qu     119204 E=     -386.2579516633 steps=  850 RMS= 0.91317E-03 Markov E=    -400.9340545     t=   481797.7
Qu     119205 E=     -385.6303792051 steps=  551 RMS= 0.54909E-03 Markov E=    -400.9340545     t=   481799.7
Qu     119206 E=     -382.5820301586 steps=  721 RMS= 0.91267E-03 Markov E=    -400.9340545     t=   481802.6
Qu     119207 E=     -400.9340545676 steps=  333 RMS= 0.91588E-03 Markov E=    -400.9340545     t=   481803.5
Qu     119208 E=     -400.6536091081 steps=  382 RMS= 0.91046E-03 Markov E=    -400.9340546     t=   481804.6
Qu     119209 E=     -384.5879307130 steps=  697 RMS= 0.79650E-03 Markov E=    -400.6536091     t=   481807.3
Qu     119210 E=     -400.2233495879 steps=  374 RMS= 0.96848E-03 Markov E=    -400.6536091     t=   481808.4
Qu     119211 E=     -397.3670656493 steps=  615 RMS= 0.79009E-03 Markov E=    -400.2233496     t=   481810.7
Qu     119212 E=     -394.9823572118 steps=  692 RMS= 0.89557E-03 Markov E=    -397.3670656     t=   481813.4
Qu     119213 E=     -383.4915773698 steps=  642 RMS= 0.94383E-03 Markov E=    -397.3670656     t=   481815.8
Qu     119214 E=     -393.0840070314 steps=  720 RMS= 0.99386E-03 Markov E=    -397.3670656     t=   481818.8
Qu     119215 E=     -397.8062130581 steps=  720 RMS= 0.90003E-03 Markov E=    -397.3670656     t=   481821.6
Qu     119216 E=     -395.7422481357 steps=  449 RMS= 0.75478E-03 Markov E=    -397.8062131     t=   481823.0
Qu     119217 E=     -400.4169382078 steps=  526 RMS= 0.93354E-03 Markov E=    -397.8062131     t=   481824.8
Qu     119218 E=     -399.4979762773 steps=  739 RMS= 0.74121E-03 Markov E=    -400.4169382     t=   481827.8
Qu     119219 E=     -389.9429618588 steps= 1396 RMS= 0.71550E-03 Markov E=    -399.4979763     t=   481834.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119220  did not converge
Qu     119220 E=       75.1754095584 steps=  221 RMS=  8035.3     Markov E=    -399.4979763     t=   481835.4
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     119221 E=     -392.8370697782 steps=  600 RMS= 0.85195E-03 Markov E=    -399.4979763     t=   481837.6
Qu     119222 E=     -394.7529251588 steps=  431 RMS= 0.93461E-03 Markov E=    -399.4979763     t=   481838.9
Qu     119223 E=     -399.5030175807 steps=  643 RMS= 0.82572E-03 Markov E=    -399.4979763     t=   481841.3
Qu     119224 E=     -393.3700495042 steps=  384 RMS= 0.81211E-03 Markov E=    -399.5030176     t=   481842.5
Qu     119225 E=     -394.7529092602 steps=  464 RMS= 0.82182E-03 Markov E=    -399.5030176     t=   481844.0
Qu     119226 E=     -394.1715740656 steps=  739 RMS= 0.66592E-03 Markov E=    -399.5030176     t=   481847.0
Qu     119227 E=     -384.7361356934 steps=  633 RMS= 0.80575E-03 Markov E=    -399.5030176     t=   481849.4
Qu     119228 E=     -383.2593103033 steps=  733 RMS= 0.78804E-03 Markov E=    -399.5030176     t=   481852.3
Qu     119229 E=     -389.8239947219 steps=  735 RMS= 0.93550E-03 Markov E=    -399.5030176     t=   481855.2
Qu     119230 E=     -395.1594653414 steps=  862 RMS= 0.96502E-03 Markov E=    -399.5030176     t=   481858.9
Qu     119231 E=     -389.7897725250 steps=  557 RMS= 0.94792E-03 Markov E=    -399.5030176     t=   481860.9
Qu     119232 E=     -389.7346106653 steps=  458 RMS= 0.79663E-03 Markov E=    -399.5030176     t=   481862.3
Qu     119233 E=     -397.5432185520 steps=  445 RMS= 0.91675E-03 Markov E=    -399.5030176     t=   481863.8
Qu     119234 E=     -390.8923277848 steps=  514 RMS= 0.76047E-03 Markov E=    -399.5030176     t=   481865.6
Qu     119235 E=     -389.2080923566 steps=  884 RMS= 0.96023E-03 Markov E=    -399.5030176     t=   481869.4
Qu     119236 E=     -394.1799823555 steps=  822 RMS= 0.87092E-03 Markov E=    -399.5030176     t=   481872.8
Qu     119237 E=     -396.4017240491 steps=  423 RMS= 0.83404E-03 Markov E=    -399.5030176     t=   481874.1
Qu     119238 E=     -391.8071432237 steps=  503 RMS= 0.90818E-03 Markov E=    -399.5030176     t=   481875.9
Qu     119239 E=     -384.3113420898 steps=  878 RMS= 0.98538E-03 Markov E=    -399.5030176     t=   481879.6
Qu     119240 E=     -396.4523857231 steps=  524 RMS= 0.89293E-03 Markov E=    -399.5030176     t=   481881.4
Qu     119241 E=     -400.9806431017 steps=  631 RMS= 0.81180E-03 Markov E=    -399.5030176     t=   481883.8
Qu     119242 E=     2972.8379807290 steps= 1055 RMS= 0.80182E-03 Markov E=    -400.9806431     t=   481888.4
WARNING - Quench  119243  did not converge
Qu     119243 E=   996050.3897773201 steps=10000 RMS= 0.60697     Markov E=    -400.9806431     t=   481943.9
Qu     119244 E=     -400.9806195638 steps=  386 RMS= 0.98397E-03 Markov E=    -400.9806431     t=   481945.1
Qu     119245 E=     -398.1206985976 steps=  484 RMS= 0.99053E-03 Markov E=    -400.9806196     t=   481946.7
Qu     119246 E=     -394.7853526386 steps=  804 RMS= 0.99788E-03 Markov E=    -400.9806196     t=   481950.0
Qu     119247 E=     3274.0934928613 steps=  591 RMS= 0.84840E-03 Markov E=    -400.9806196     t=   481952.3
Qu     119248 E=     -392.3998150356 steps=  939 RMS= 0.82407E-03 Markov E=    -400.9806196     t=   481956.2
Qu     119249 E=     -400.9806345287 steps=  390 RMS= 0.87413E-03 Markov E=    -400.9806196     t=   481957.4
Qu     119250 E=     -391.4246972889 steps=  846 RMS= 0.83848E-03 Markov E=    -400.9806345     t=   481960.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     119251 E=     -382.0253140712 steps=  515 RMS= 0.95756E-03 Markov E=    -400.9806345     t=   481962.6
Qu     119252 E=     -391.9755918349 steps=  712 RMS= 0.82572E-03 Markov E=    -400.9806345     t=   481965.3
Qu     119253 E=     -387.6313886516 steps=  494 RMS= 0.96864E-03 Markov E=    -400.9806345     t=   481967.0
Qu     119254 E=     -401.0446211094 steps=  748 RMS= 0.90076E-03 Markov E=    -400.9806345     t=   481970.1
Qu     119255 E=     -388.5683408739 steps=  687 RMS= 0.94478E-03 Markov E=    -401.0446211     t=   481972.7
Qu     119256 E=     -383.9885771541 steps=  649 RMS= 0.97586E-03 Markov E=    -401.0446211     t=   481975.2
Qu     119257 E=     -400.9339776387 steps=  664 RMS= 0.76513E-03 Markov E=    -401.0446211     t=   481977.8
Qu     119258 E=     -396.4993758850 steps=  542 RMS= 0.98721E-03 Markov E=    -400.9339776     t=   481979.7
Qu     119259 E=     -382.1193295638 steps=  784 RMS= 0.95396E-03 Markov E=    -400.9339776     t=   481982.9
Qu     119260 E=     -394.1274248667 steps=  627 RMS= 0.95559E-03 Markov E=    -400.9339776     t=   481985.2
Qu     119261 E=     -399.0862664378 steps=  486 RMS= 0.91401E-03 Markov E=    -400.9339776     t=   481986.8
Qu     119262 E=     -400.9806341677 steps=  442 RMS= 0.95984E-03 Markov E=    -400.9339776     t=   481988.2
Qu     119263 E=     -386.7895002655 steps=  471 RMS= 0.81327E-03 Markov E=    -400.9806342     t=   481989.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119264  did not converge
Qu     119264 E=     2471.1641028313 steps=  126 RMS=  17006.     Markov E=    -400.9806342     t=   481990.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     119265 E=     -386.7499276414 steps=  521 RMS= 0.90169E-03 Markov E=    -400.9806342     t=   481992.6
Qu     119266 E=     -400.0487738607 steps=  378 RMS= 0.94098E-03 Markov E=    -400.9806342     t=   481993.8
Qu     119267 E=     -400.0568532965 steps=  521 RMS= 0.87428E-03 Markov E=    -400.0487739     t=   481995.6
Qu     119268 E=     -391.3178226518 steps=  482 RMS= 0.76776E-03 Markov E=    -400.0568533     t=   481997.2
Qu     119269 E=     -400.0568275306 steps=  359 RMS= 0.79270E-03 Markov E=    -400.0568533     t=   481998.3
Qu     119270 E=     2980.2340783201 steps=  955 RMS= 0.50834E-03 Markov E=    -400.0568275     t=   482002.5
Qu     119271 E=     -400.9806356216 steps=  564 RMS= 0.98754E-03 Markov E=    -400.0568275     t=   482004.5
Qu     119272 E=     -396.3192963965 steps=  479 RMS= 0.97283E-03 Markov E=    -400.9806356     t=   482006.1
Qu     119273 E=     -392.4752242303 steps=  614 RMS= 0.97606E-03 Markov E=    -400.9806356     t=   482008.4
Qu     119274 E=     -400.9805844642 steps=  367 RMS= 0.99764E-03 Markov E=    -400.9806356     t=   482009.5
Qu     119275 E=     -385.7726036441 steps=  728 RMS= 0.90368E-03 Markov E=    -400.9805845     t=   482012.5
Qu     119276 E=     -400.9806356417 steps=  402 RMS= 0.84655E-03 Markov E=    -400.9805845     t=   482013.7
Qu     119277 E=     -390.1404451375 steps=  882 RMS= 0.96860E-03 Markov E=    -400.9806356     t=   482017.5
Qu     119278 E=     -391.2903231544 steps=  617 RMS= 0.78386E-03 Markov E=    -400.9806356     t=   482019.8
Qu     119279 E=     -400.9806372633 steps=  485 RMS= 0.73440E-03 Markov E=    -400.9806356     t=   482021.4
Qu     119280 E=     -400.9340655957 steps=  487 RMS= 0.82280E-03 Markov E=    -400.9806373     t=   482023.1
Qu     119281 E=     2824.1311358121 steps=  803 RMS= 0.86070E-03 Markov E=    -400.9340656     t=   482026.4
Qu     119282 E=     -391.9154917047 steps= 1007 RMS= 0.98438E-03 Markov E=    -400.9340656     t=   482030.9
Qu     119283 E=     -391.1702095166 steps=  785 RMS= 0.85020E-03 Markov E=    -400.9340656     t=   482034.0
Qu     119284 E=     -401.1433825182 steps=  506 RMS= 0.96587E-03 Markov E=    -400.9340656     t=   482035.8
Qu     119285 E=     -394.1984702040 steps=  803 RMS= 0.81062E-03 Markov E=    -401.1433825     t=   482039.1
Qu     119286 E=     2101.7623760879 steps=  594 RMS= 0.96932E-03 Markov E=    -401.1433825     t=   482041.3
Qu     119287 E=     -392.1422168830 steps=  427 RMS= 0.93486E-03 Markov E=    -401.1433825     t=   482042.7
Qu     119288 E=     -389.9465538826 steps=  595 RMS= 0.98047E-03 Markov E=    -401.1433825     t=   482044.9
Qu     119289 E=     -394.5456250118 steps=  618 RMS= 0.57844E-03 Markov E=    -401.1433825     t=   482047.3
Qu     119290 E=     -394.8014358064 steps=  827 RMS= 0.93496E-03 Markov E=    -401.1433825     t=   482050.7
Qu     119291 E=     -401.1433578736 steps=  636 RMS= 0.91767E-03 Markov E=    -401.1433825     t=   482053.1
Qu     119292 E=     -401.2634517847 steps=  459 RMS= 0.98044E-03 Markov E=    -401.1433579     t=   482054.6
Qu     119293 E=     -401.1433283697 steps=  328 RMS= 0.95733E-03 Markov E=    -401.2634518     t=   482055.5
Qu     119294 E=     -400.3774768768 steps=  366 RMS= 0.90299E-03 Markov E=    -401.1433284     t=   482056.6
Qu     119295 E=     -397.2843729116 steps=  368 RMS= 0.92315E-03 Markov E=    -400.3774769     t=   482057.7
Qu     119296 E=     -400.9340603806 steps=  502 RMS= 0.87414E-03 Markov E=    -400.3774769     t=   482059.4
WARNING - Quench  119297  did not converge
Qu     119297 E=  1037713.3026723780 steps=10000 RMS=  1.0671     Markov E=    -400.9340604     t=   482114.5
Qu     119298 E=     2095.4990886330 steps=  766 RMS= 0.88153E-03 Markov E=    -400.9340604     t=   482117.6
Qu     119299 E=     -400.9340589693 steps=  488 RMS= 0.95367E-03 Markov E=    -400.9340604     t=   482119.3
Qu     119300 E=     -392.4717924982 steps=  537 RMS= 0.91584E-03 Markov E=    -400.9340590     t=   482121.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     119301 E=     -400.9340289921 steps=  418 RMS= 0.99121E-03 Markov E=    -400.9340590     t=   482122.6
Qu     119302 E=     -400.9385051788 steps=  676 RMS= 0.84594E-03 Markov E=    -400.9340290     t=   482125.2
Qu     119303 E=     -384.8376128316 steps=  770 RMS= 0.89204E-03 Markov E=    -400.9385052     t=   482128.4
Qu     119304 E=     -400.9340572952 steps=  383 RMS= 0.87678E-03 Markov E=    -400.9385052     t=   482129.6
Qu     119305 E=     -383.1013215721 steps=  849 RMS= 0.85419E-03 Markov E=    -400.9340573     t=   482133.1
Qu     119306 E=     -392.1604956105 steps=  808 RMS= 0.92786E-03 Markov E=    -400.9340573     t=   482136.4
Qu     119307 E=     -385.7161536461 steps=  660 RMS= 0.82180E-03 Markov E=    -400.9340573     t=   482139.0
Qu     119308 E=     -400.9340486405 steps=  367 RMS= 0.84573E-03 Markov E=    -400.9340573     t=   482140.1
Qu     119309 E=     -399.1599862371 steps=  448 RMS= 0.94147E-03 Markov E=    -400.9340486     t=   482141.5
Qu     119310 E=     -400.9340712855 steps=  584 RMS= 0.79005E-03 Markov E=    -400.9340486     t=   482143.7
Qu     119311 E=     -388.0073714372 steps=  596 RMS= 0.79898E-03 Markov E=    -400.9340713     t=   482146.0
Qu     119312 E=     -393.2580945896 steps=  762 RMS= 0.96330E-03 Markov E=    -400.9340713     t=   482149.1
WARNING - Quench  119313  did not converge
Qu     119313 E=   968407.8557223862 steps=10000 RMS=  5.5735     Markov E=    -400.9340713     t=   482204.8
Qu     119314 E=     -390.5496274765 steps=  511 RMS= 0.99584E-03 Markov E=    -400.9340713     t=   482206.6
Qu     119315 E=     -390.8395610008 steps=  605 RMS= 0.91230E-03 Markov E=    -400.9340713     t=   482208.8
Qu     119316 E=     -400.9340578395 steps=  352 RMS= 0.77751E-03 Markov E=    -400.9340713     t=   482209.8
Qu     119317 E=     -400.9340375238 steps=  449 RMS= 0.95316E-03 Markov E=    -400.9340578     t=   482211.2
Qu     119318 E=     -385.0944277856 steps=  548 RMS= 0.76332E-03 Markov E=    -400.9340375     t=   482213.2
Qu     119319 E=     -381.6591559654 steps=  780 RMS= 0.95128E-03 Markov E=    -400.9340375     t=   482216.4
Qu     119320 E=     -398.7620181964 steps=  414 RMS= 0.93548E-03 Markov E=    -400.9340375     t=   482217.7
Qu     119321 E=     -390.9826137993 steps=  785 RMS= 0.92488E-03 Markov E=    -398.7620182     t=   482220.9
Qu     119322 E=     -396.3188205635 steps=  599 RMS= 0.79561E-03 Markov E=    -398.7620182     t=   482223.1
Qu     119323 E=     -399.0846179311 steps=  370 RMS= 0.83490E-03 Markov E=    -398.7620182     t=   482224.2
Qu     119324 E=     -395.3186579688 steps=  750 RMS= 0.83268E-03 Markov E=    -399.0846179     t=   482227.3
Qu     119325 E=     -396.5290360828 steps=  564 RMS= 0.98893E-03 Markov E=    -399.0846179     t=   482229.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119326  did not converge
Qu     119326 E=   554774.8311668519 steps=  237 RMS=  40.475     Markov E=    -399.0846179     t=   482230.4
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     119327 E=   146668.5745764518 steps= 3937 RMS= 0.86189E-03 Markov E=    -399.0846179     t=   482251.9
Qu     119328 E=     -395.1641570824 steps=  427 RMS= 0.93936E-03 Markov E=    -399.0846179     t=   482253.2
Qu     119329 E=     -395.1641783986 steps=  393 RMS= 0.97371E-03 Markov E=    -399.0846179     t=   482254.4
Qu     119330 E=     -389.5923460419 steps=  546 RMS= 0.87148E-03 Markov E=    -399.0846179     t=   482256.5
Qu     119331 E=     -388.0280974509 steps=  670 RMS= 0.86234E-03 Markov E=    -399.0846179     t=   482259.1
Qu     119332 E=     -390.1742674999 steps=  730 RMS= 0.64026E-03 Markov E=    -399.0846179     t=   482262.1
Qu     119333 E=     -391.1778931513 steps=  998 RMS= 0.83073E-03 Markov E=    -399.0846179     t=   482266.5
Qu     119334 E=     -393.1953048952 steps=  789 RMS= 0.97734E-03 Markov E=    -399.0846179     t=   482269.8
Qu     119335 E=     -399.0797738986 steps=  429 RMS= 0.87627E-03 Markov E=    -399.0846179     t=   482271.2
Qu     119336 E=     -395.1656221650 steps=  795 RMS= 0.71761E-03 Markov E=    -399.0797739     t=   482274.5
Qu     119337 E=     -384.8707500119 steps=  661 RMS= 0.66218E-03 Markov E=    -399.0797739     t=   482277.0
Qu     119338 E=     -390.8116168315 steps=  598 RMS= 0.95380E-03 Markov E=    -399.0797739     t=   482279.2
Qu     119339 E=     -389.9364449368 steps=  643 RMS= 0.83193E-03 Markov E=    -399.0797739     t=   482281.7
Qu     119340 E=     -400.0568390785 steps=  438 RMS= 0.71689E-03 Markov E=    -399.0797739     t=   482283.1
Qu     119341 E=     -400.4169112036 steps=  594 RMS= 0.89882E-03 Markov E=    -400.0568391     t=   482285.3
Qu     119342 E=     -382.6679550564 steps= 1117 RMS= 0.93088E-03 Markov E=    -400.4169112     t=   482290.2
WARNING - Quench  119343  did not converge
Qu     119343 E=  1458375.1353958130 steps=10000 RMS=  1.5604     Markov E=    -400.4169112     t=   482345.0
Qu     119344 E=     -391.7825115894 steps=  957 RMS= 0.55017E-03 Markov E=    -400.4169112     t=   482349.1
Qu     119345 E=     -393.1742368009 steps=  897 RMS= 0.71625E-03 Markov E=    -400.4169112     t=   482353.0
Qu     119346 E=     -360.8658257869 steps=  660 RMS= 0.91515E-03 Markov E=    -400.4169112     t=   482355.5
Qu     119347 E=     -399.4976397834 steps=  439 RMS= 0.86485E-03 Markov E=    -400.4169112     t=   482356.9
Qu     119348 E=     -393.0277263264 steps=  927 RMS= 0.76641E-03 Markov E=    -399.4976398     t=   482361.0
Qu     119349 E=     -394.7472752452 steps=  538 RMS= 0.89983E-03 Markov E=    -399.4976398     t=   482362.9
Qu     119350 E=     -398.1125281622 steps=  691 RMS= 0.91803E-03 Markov E=    -399.4976398     t=   482365.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     119351 E=     -400.9806322155 steps=  579 RMS= 0.91733E-03 Markov E=    -398.1125282     t=   482367.7
Qu     119352 E=     -400.9806386985 steps=  435 RMS= 0.91525E-03 Markov E=    -400.9806322     t=   482369.1
Qu     119353 E=     -392.5078458639 steps=  633 RMS= 0.84994E-03 Markov E=    -400.9806387     t=   482371.6
Qu     119354 E=     -392.3312854877 steps=  821 RMS= 0.82164E-03 Markov E=    -400.9806387     t=   482375.0
Qu     119355 E=     2094.3713237132 steps=  850 RMS= 0.48171E-03 Markov E=    -400.9806387     t=   482378.5
Qu     119356 E=     -398.5697561270 steps=  681 RMS= 0.94250E-03 Markov E=    -400.9806387     t=   482381.2
Qu     119357 E=     -390.2814532304 steps=  543 RMS= 0.82508E-03 Markov E=    -400.9806387     t=   482383.1
Qu     119358 E=     -400.9983104006 steps=  539 RMS= 0.82383E-03 Markov E=    -400.9806387     t=   482385.0
newres> Moving current best minimum to position      3 in the AVOID list E=    -406.0431734    
newres> Energy has not improved since step   114357 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     119359 E=     -387.7494539408 steps=  742 RMS= 0.96397E-03 Markov E=    -402.4645726     t=   482389.9
Qu     119360 E=     -395.2187788096 steps=  722 RMS= 0.94803E-03 Markov E=    -402.4645726     t=   482392.8
Qu     119361 E=     -394.0545690369 steps=  701 RMS= 0.74983E-03 Markov E=    -402.4645726     t=   482395.5
Qu     119362 E=     2116.8775683100 steps=  663 RMS= 0.96050E-03 Markov E=    -402.4645726     t=   482398.0
Qu     119363 E=     -388.1187806671 steps=  658 RMS= 0.99455E-03 Markov E=    -402.4645726     t=   482400.5
Qu     119364 E=     -389.3138240981 steps=  714 RMS= 0.92097E-03 Markov E=    -402.4645726     t=   482403.4
Qu     119365 E=     -389.3812961580 steps=  873 RMS= 0.89950E-03 Markov E=    -402.4645726     t=   482407.1
Qu     119366 E=     -402.3492995339 steps=  531 RMS= 0.93012E-03 Markov E=    -402.4645726     t=   482408.9
Qu     119367 E=     -399.1352698717 steps=  558 RMS= 0.66223E-03 Markov E=    -402.3492995     t=   482410.9
Qu     119368 E=     -399.1352350142 steps=  368 RMS= 0.89920E-03 Markov E=    -399.1352699     t=   482412.0
Qu     119369 E=     -380.3261935813 steps=  660 RMS= 0.77656E-03 Markov E=    -399.1352350     t=   482414.6
Qu     119370 E=     -399.1352188519 steps=  426 RMS= 0.89296E-03 Markov E=    -399.1352350     t=   482416.0
Qu     119371 E=     -399.1352261218 steps=  371 RMS= 0.92474E-03 Markov E=    -399.1352189     t=   482417.0
Qu     119372 E=     -384.0293905885 steps=  615 RMS= 0.90566E-03 Markov E=    -399.1352261     t=   482419.4
Qu     119373 E=     -399.1352611327 steps=  515 RMS= 0.96690E-03 Markov E=    -399.1352261     t=   482421.2
Qu     119374 E=     3313.7020204888 steps=  759 RMS= 0.66238E-03 Markov E=    -399.1352611     t=   482424.3
Qu     119375 E=     -392.0678429429 steps=  507 RMS= 0.96086E-03 Markov E=    -399.1352611     t=   482426.0
Qu     119376 E=     -399.1352627429 steps=  378 RMS= 0.91359E-03 Markov E=    -399.1352611     t=   482427.2
Qu     119377 E=     -379.8931361197 steps=  761 RMS= 0.96160E-03 Markov E=    -399.1352627     t=   482430.2
Qu     119378 E=     -400.5611063330 steps=  445 RMS= 0.89751E-03 Markov E=    -399.1352627     t=   482431.6
Qu     119379 E=     -382.0418206141 steps=  770 RMS= 0.77660E-03 Markov E=    -400.5611063     t=   482434.7
Qu     119380 E=     -399.2315130906 steps=  476 RMS= 0.98778E-03 Markov E=    -400.5611063     t=   482436.3
Qu     119381 E=     -397.3820322042 steps=  836 RMS= 0.93996E-03 Markov E=    -399.2315131     t=   482439.9
Qu     119382 E=     -392.6539254631 steps=  746 RMS= 0.93727E-03 Markov E=    -397.3820322     t=   482442.9
Qu     119383 E=     -401.2924359164 steps=  696 RMS= 0.88415E-03 Markov E=    -397.3820322     t=   482445.7
Qu     119384 E=     -388.7154440763 steps=  675 RMS= 0.99896E-03 Markov E=    -401.2924359     t=   482448.4
Qu     119385 E=     -377.0954443514 steps=  688 RMS= 0.93101E-03 Markov E=    -401.2924359     t=   482451.0
Qu     119386 E=     -400.0089443555 steps=  549 RMS= 0.90136E-03 Markov E=    -401.2924359     t=   482452.9
Qu     119387 E=     -402.2474340561 steps=  450 RMS= 0.87880E-03 Markov E=    -400.0089444     t=   482454.4
Qu     119388 E=     -402.2474257420 steps=  439 RMS= 0.80111E-03 Markov E=    -402.2474341     t=   482455.8
Qu     119389 E=     -400.0095798186 steps=  705 RMS= 0.87544E-03 Markov E=    -402.2474257     t=   482458.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119390  did not converge
Qu     119390 E=   578955.2937221492 steps=  360 RMS=  757.97     Markov E=    -402.2474257     t=   482460.2
Qu     119391 E=     -402.2474169917 steps=  388 RMS= 0.91619E-03 Markov E=    -402.2474257     t=   482461.4
Qu     119392 E=     -400.8193250096 steps=  563 RMS= 0.93644E-03 Markov E=    -402.2474170     t=   482463.5
Qu     119393 E=     -402.2474448408 steps=  629 RMS= 0.94393E-03 Markov E=    -402.2474170     t=   482465.9
Qu     119394 E=     -400.0053397010 steps=  437 RMS= 0.98469E-03 Markov E=    -402.2474448     t=   482467.3
Qu     119395 E=     -394.2381774032 steps=  530 RMS= 0.94486E-03 Markov E=    -402.2474448     t=   482469.2
Qu     119396 E=     -400.0053431442 steps=  591 RMS= 0.95665E-03 Markov E=    -402.2474448     t=   482471.4
Qu     119397 E=     -387.5904300365 steps=  790 RMS= 0.74213E-03 Markov E=    -402.2474448     t=   482474.5
Qu     119398 E=     -394.2381727467 steps=  604 RMS= 0.96917E-03 Markov E=    -402.2474448     t=   482476.8
Qu     119399 E=     -394.2133662167 steps=  696 RMS= 0.92145E-03 Markov E=    -402.2474448     t=   482479.6
Qu     119400 E=     -392.2131852402 steps=  520 RMS= 0.87123E-03 Markov E=    -402.2474448     t=   482481.3
Acceptance ratio for previous     50 steps=  0.3953  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     119401 E=     -375.5852969602 steps=  883 RMS= 0.80782E-03 Markov E=    -402.2474448     t=   482485.1
Qu     119402 E=     -404.1570540571 steps=  447 RMS= 0.90383E-03 Markov E=    -402.2474448     t=   482486.5
Qu     119403 E=     -397.0109668960 steps=  608 RMS= 0.97914E-03 Markov E=    -404.1570541     t=   482488.8
Qu     119404 E=     -397.0109399345 steps=  488 RMS= 0.93065E-03 Markov E=    -404.1570541     t=   482490.5
WARNING - Quench  119405  did not converge
Qu     119405 E=  2583736.2390074950 steps=10000 RMS=  36.793     Markov E=    -404.1570541     t=   482545.1
Qu     119406 E=     -397.5572806549 steps=  407 RMS= 0.83479E-03 Markov E=    -404.1570541     t=   482546.4
Qu     119407 E=     -380.4878395327 steps=  749 RMS= 0.93994E-03 Markov E=    -404.1570541     t=   482549.1
Qu     119408 E=     -404.1581618985 steps=  522 RMS= 0.91623E-03 Markov E=    -404.1570541     t=   482550.9
Qu     119409 E=     -397.0937843561 steps=  381 RMS= 0.98737E-03 Markov E=    -404.1581619     t=   482552.0
Qu     119410 E=     -401.1173146493 steps=  511 RMS= 0.97371E-03 Markov E=    -404.1581619     t=   482553.8
Qu     119411 E=     -391.3229581148 steps=  553 RMS= 0.89274E-03 Markov E=    -404.1581619     t=   482555.7
Qu     119412 E=     -399.7915588153 steps=  656 RMS= 0.93403E-03 Markov E=    -404.1581619     t=   482558.3
Qu     119413 E=     -401.1172279308 steps=  786 RMS= 0.85348E-03 Markov E=    -404.1581619     t=   482561.5
Qu     119414 E=     -388.6512615719 steps=  582 RMS= 0.95578E-03 Markov E=    -404.1581619     t=   482563.6
Qu     119415 E=     -389.0918286856 steps=  654 RMS= 0.74001E-03 Markov E=    -404.1581619     t=   482566.1
Qu     119416 E=     -395.6215432105 steps=  542 RMS= 0.90200E-03 Markov E=    -404.1581619     t=   482568.1
Qu     119417 E=     -395.1277182424 steps=  432 RMS= 0.91023E-03 Markov E=    -404.1581619     t=   482569.5
Qu     119418 E=     -404.3171379283 steps=  521 RMS= 0.75765E-03 Markov E=    -404.1581619     t=   482571.3
Qu     119419 E=     -404.0546973536 steps=  424 RMS= 0.94528E-03 Markov E=    -404.3171379     t=   482572.7
Qu     119420 E=     -395.6681825854 steps=  320 RMS= 0.91348E-03 Markov E=    -404.0546974     t=   482573.5
Qu     119421 E=     -366.7132409277 steps=  831 RMS= 0.90592E-03 Markov E=    -404.0546974     t=   482577.0
Qu     119422 E=     -403.0595802098 steps=  416 RMS= 0.89173E-03 Markov E=    -404.0546974     t=   482578.3
Qu     119423 E=     -386.3897852311 steps=  530 RMS= 0.85114E-03 Markov E=    -403.0595802     t=   482580.2
Qu     119424 E=     -403.0595750139 steps=  307 RMS= 0.92274E-03 Markov E=    -403.0595802     t=   482581.0
Qu     119425 E=     -404.3568243842 steps=  774 RMS= 0.96442E-03 Markov E=    -403.0595750     t=   482584.3
Qu     119426 E=     -400.8813521805 steps=  868 RMS= 0.91494E-03 Markov E=    -404.3568244     t=   482588.0
Qu     119427 E=     -404.3274211834 steps=  644 RMS= 0.94133E-03 Markov E=    -404.3568244     t=   482590.5
Qu     119428 E=     -401.2931222083 steps=  557 RMS= 0.87901E-03 Markov E=    -404.3274212     t=   482592.5
Qu     119429 E=     -404.3052763220 steps=  468 RMS= 0.97887E-03 Markov E=    -404.3274212     t=   482594.0
Qu     119430 E=     -390.6435843462 steps=  824 RMS= 0.92121E-03 Markov E=    -404.3052763     t=   482597.3
Qu     119431 E=     -404.3065631458 steps=  435 RMS= 0.88546E-03 Markov E=    -404.3052763     t=   482598.7
Qu     119432 E=     -386.4961058284 steps=  654 RMS= 0.93903E-03 Markov E=    -404.3065631     t=   482601.1
Qu     119433 E=     -403.6303127190 steps=  578 RMS= 0.95393E-03 Markov E=    -404.3065631     t=   482603.2
Qu     119434 E=   148587.4117630857 steps= 4237 RMS= 0.96664E-03 Markov E=    -404.3065631     t=   482626.1
Qu     119435 E=     -404.3065532485 steps=  578 RMS= 0.95323E-03 Markov E=    -404.3065631     t=   482628.3
Qu     119436 E=     -373.1736815079 steps=  652 RMS= 0.95682E-03 Markov E=    -404.3065532     t=   482630.7
WARNING - Quench  119437  did not converge
Qu     119437 E=   938553.2997268373 steps=10000 RMS=  1.2658     Markov E=    -404.3065532     t=   482685.5
Qu     119438 E=     -391.4924557114 steps=  557 RMS= 0.91994E-03 Markov E=    -404.3065532     t=   482687.4
Qu     119439 E=     -404.3568528285 steps=  377 RMS= 0.94230E-03 Markov E=    -404.3065532     t=   482688.6
Qu     119440 E=     -391.2069344829 steps=  734 RMS= 0.95954E-03 Markov E=    -404.3568528     t=   482691.4
Qu     119441 E=     -387.8030617866 steps=  599 RMS= 0.96080E-03 Markov E=    -404.3568528     t=   482693.7
Qu     119442 E=     -404.3568668573 steps=  390 RMS= 0.92368E-03 Markov E=    -404.3568528     t=   482694.8
Qu     119443 E=     -404.3568456715 steps=  319 RMS= 0.89562E-03 Markov E=    -404.3568669     t=   482695.7
Qu     119444 E=     -404.3567364352 steps=  300 RMS= 0.99546E-03 Markov E=    -404.3568457     t=   482696.5
Qu     119445 E=     2971.0681188520 steps=  460 RMS= 0.73154E-03 Markov E=    -404.3567364     t=   482698.1
Qu     119446 E=     -404.3567486864 steps=  790 RMS= 0.85819E-03 Markov E=    -404.3567364     t=   482701.3
Qu     119447 E=     -388.1876146262 steps=  618 RMS= 0.94604E-03 Markov E=    -404.3567487     t=   482703.6
Qu     119448 E=     -370.6544077919 steps=  964 RMS= 0.70592E-03 Markov E=    -404.3567487     t=   482707.8
Qu     119449 E=     -392.2613415316 steps=  493 RMS= 0.90335E-03 Markov E=    -404.3567487     t=   482709.5
Qu     119450 E=     -396.9316547965 steps=  476 RMS= 0.92369E-03 Markov E=    -404.3567487     t=   482711.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     119451 E=     -402.5204585208 steps=  361 RMS= 0.90869E-03 Markov E=    -404.3567487     t=   482712.1
Qu     119452 E=     2802.9515543495 steps=  663 RMS= 0.90740E-03 Markov E=    -404.3567487     t=   482714.8
Qu     119453 E=     -399.3833184672 steps=  756 RMS= 0.93903E-03 Markov E=    -404.3567487     t=   482717.9
Qu     119454 E=     -404.3065729092 steps=  419 RMS= 0.85734E-03 Markov E=    -404.3567487     t=   482719.3
Qu     119455 E=   146667.0552488655 steps= 4036 RMS= 0.85874E-03 Markov E=    -404.3065729     t=   482741.0
WARNING - Quench  119456  did not converge
Qu     119456 E=   389265.0521970038 steps=10000 RMS= 0.18763E-01 Markov E=    -404.3065729     t=   482795.8
Qu     119457 E=     -404.3065686108 steps=  437 RMS= 0.87641E-03 Markov E=    -404.3065729     t=   482797.2
WARNING - Quench  119458  did not converge
Qu     119458 E=   926421.5686367921 steps=10000 RMS=  6.5189     Markov E=    -404.3065686     t=   482851.7
Qu     119459 E=     -389.1847849362 steps=  897 RMS= 0.79760E-03 Markov E=    -404.3065686     t=   482855.6
Qu     119460 E=     -389.4086448644 steps=  526 RMS= 0.96332E-03 Markov E=    -404.3065686     t=   482857.5
Qu     119461 E=     -401.2854537125 steps=  596 RMS= 0.97786E-03 Markov E=    -404.3065686     t=   482859.6
Qu     119462 E=     -404.3065640027 steps=  423 RMS= 0.97648E-03 Markov E=    -404.3065686     t=   482861.0
Qu     119463 E=     -401.2930919677 steps=  376 RMS= 0.95070E-03 Markov E=    -404.3065640     t=   482862.1
Qu     119464 E=     -402.5857214916 steps=  357 RMS= 0.98461E-03 Markov E=    -404.3065640     t=   482863.1
Qu     119465 E=     -396.8485585614 steps=  466 RMS= 0.85018E-03 Markov E=    -402.5857215     t=   482864.6
Qu     119466 E=     -401.6649123355 steps=  470 RMS= 0.97971E-03 Markov E=    -402.5857215     t=   482866.2
Qu     119467 E=     -401.2931258292 steps=  455 RMS= 0.74128E-03 Markov E=    -402.5857215     t=   482867.7
Qu     119468 E=     -398.9301493372 steps=  400 RMS= 0.95029E-03 Markov E=    -402.5857215     t=   482868.9
Qu     119469 E=     -404.3568410919 steps=  637 RMS= 0.95430E-03 Markov E=    -402.5857215     t=   482871.3
Qu     119470 E=     -391.6799645508 steps= 1024 RMS= 0.94439E-03 Markov E=    -404.3568411     t=   482875.9
Qu     119471 E=     -404.3540320601 steps=  590 RMS= 0.98482E-03 Markov E=    -404.3568411     t=   482878.1
Qu     119472 E=     -391.2588193674 steps=  838 RMS= 0.88563E-03 Markov E=    -404.3540321     t=   482881.6
Qu     119473 E=     -404.3675700282 steps=  774 RMS= 0.99195E-03 Markov E=    -404.3540321     t=   482884.8
Qu     119474 E=     -401.1172641466 steps=  742 RMS= 0.90656E-03 Markov E=    -404.3675700     t=   482887.9
Qu     119475 E=     -401.1173147516 steps=  454 RMS= 0.96535E-03 Markov E=    -401.1172641     t=   482889.4
Qu     119476 E=     -399.1046835433 steps=  727 RMS= 0.91038E-03 Markov E=    -401.1173148     t=   482892.3
Qu     119477 E=     -391.8263750917 steps=  660 RMS= 0.58607E-03 Markov E=    -401.1173148     t=   482894.9
Qu     119478 E=     -374.5361659444 steps=  771 RMS= 0.75580E-03 Markov E=    -401.1173148     t=   482898.1
Qu     119479 E=     -401.1173076801 steps=  399 RMS= 0.88464E-03 Markov E=    -401.1173148     t=   482899.3
Qu     119480 E=     -381.0328442118 steps= 1225 RMS= 0.62412E-03 Markov E=    -401.1173077     t=   482904.7
Qu     119481 E=     -400.5099359244 steps=  824 RMS= 0.86371E-03 Markov E=    -401.1173077     t=   482908.2
Qu     119482 E=     -400.1730050073 steps=  702 RMS= 0.97735E-03 Markov E=    -401.1173077     t=   482911.0
Qu     119483 E=     -401.3873861861 steps=  508 RMS= 0.93605E-03 Markov E=    -400.1730050     t=   482912.8
Qu     119484 E=     -391.5988799240 steps=  477 RMS= 0.89715E-03 Markov E=    -401.3873862     t=   482914.3
Qu     119485 E=     -401.3873630470 steps=  369 RMS= 0.88547E-03 Markov E=    -401.3873862     t=   482915.4
Qu     119486 E=     -388.7786508354 steps=  456 RMS= 0.92396E-03 Markov E=    -401.3873630     t=   482916.8
Qu     119487 E=     -405.2758105341 steps=  690 RMS= 0.83027E-03 Markov E=    -401.3873630     t=   482919.5
Qu     119488 E=     -405.2759324287 steps=  371 RMS= 0.92389E-03 Markov E=    -405.2758105     t=   482920.6
Qu     119489 E=     -402.2099925286 steps=  557 RMS= 0.84755E-03 Markov E=    -405.2759324     t=   482922.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119490  did not converge
Qu     119490 E=   712075.7678231731 steps= 5828 RMS= 0.45956E-02 Markov E=    -405.2759324     t=   482953.4
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     119491 E=     -405.2759328660 steps=  563 RMS= 0.93179E-03 Markov E=    -405.2759324     t=   482955.5
Qu     119492 E=     -405.3215795683 steps=  449 RMS= 0.94655E-03 Markov E=    -405.2759329     t=   482956.9
Qu     119493 E=   147700.2855406621 steps= 4495 RMS= 0.92274E-03 Markov E=    -405.3215796     t=   482981.2
Qu     119494 E=     -405.3216695125 steps=  601 RMS= 0.82328E-03 Markov E=    -405.3215796     t=   482983.5
Qu     119495 E=     -387.8021016086 steps=  776 RMS= 0.99243E-03 Markov E=    -405.3216695     t=   482986.6
Qu     119496 E=     -390.2083732806 steps=  965 RMS= 0.66400E-03 Markov E=    -405.3216695     t=   482990.7
Qu     119497 E=     -405.3216703747 steps=  742 RMS= 0.65697E-03 Markov E=    -405.3216695     t=   482993.8
Qu     119498 E=     -399.1245653471 steps=  709 RMS= 0.61666E-03 Markov E=    -405.3216704     t=   482996.6
Qu     119499 E=     -405.2759525604 steps=  394 RMS= 0.94806E-03 Markov E=    -405.3216704     t=   482997.7
Qu     119500 E=     -402.2900977176 steps=  667 RMS= 0.98406E-03 Markov E=    -405.2759526     t=   483000.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     119501 E=     -405.2759575846 steps=  521 RMS= 0.81636E-03 Markov E=    -405.2759526     t=   483002.2
Qu     119502 E=     -405.3216775190 steps=  602 RMS= 0.68041E-03 Markov E=    -405.2759576     t=   483004.5
Qu     119503 E=   148677.5867915226 steps= 4304 RMS= 0.89464E-03 Markov E=    -405.3216775     t=   483027.7
Qu     119504 E=     -405.3216813811 steps=  395 RMS= 0.91977E-03 Markov E=    -405.3216775     t=   483028.9
Qu     119505 E=     -389.7453773800 steps=  840 RMS= 0.89503E-03 Markov E=    -405.3216814     t=   483032.4
Qu     119506 E=     -374.3662866965 steps=  696 RMS= 0.94978E-03 Markov E=    -405.3216814     t=   483035.1
Qu     119507 E=     -405.2932786704 steps=  468 RMS= 0.90889E-03 Markov E=    -405.3216814     t=   483036.6
Qu     119508 E=     -401.3873760722 steps=  538 RMS= 0.99706E-03 Markov E=    -405.2932787     t=   483038.5
Qu     119509 E=     -400.5342126682 steps=  485 RMS= 0.98696E-03 Markov E=    -405.2932787     t=   483040.1
Qu     119510 E=     3282.5119187363 steps=  742 RMS= 0.92912E-03 Markov E=    -405.2932787     t=   483043.1
Qu     119511 E=     -405.3216853606 steps=  362 RMS= 0.68496E-03 Markov E=    -405.2932787     t=   483044.2
Qu     119512 E=     -403.6176630422 steps=  382 RMS= 0.71346E-03 Markov E=    -405.3216854     t=   483045.3
Qu     119513 E=     -391.5236839394 steps=  799 RMS= 0.91561E-03 Markov E=    -405.3216854     t=   483048.5
Qu     119514 E=     -405.3216795941 steps=  363 RMS= 0.98067E-03 Markov E=    -405.3216854     t=   483049.6
Qu     119515 E=     -405.3216761733 steps=  621 RMS= 0.99457E-03 Markov E=    -405.3216796     t=   483051.9
Qu     119516 E=     -383.6777863934 steps=  765 RMS= 0.92666E-03 Markov E=    -405.3216762     t=   483055.1
Qu     119517 E=     -390.1855531832 steps=  738 RMS= 0.76226E-03 Markov E=    -405.3216762     t=   483058.1
Qu     119518 E=     -403.3887667476 steps=  610 RMS= 0.98571E-03 Markov E=    -405.3216762     t=   483060.3
Qu     119519 E=     -387.6404493204 steps=  492 RMS= 0.89120E-03 Markov E=    -403.3887667     t=   483062.0
Qu     119520 E=     -395.9700712245 steps=  709 RMS= 0.89210E-03 Markov E=    -403.3887667     t=   483064.8
Qu     119521 E=     -402.9865050849 steps=  563 RMS= 0.79162E-03 Markov E=    -403.3887667     t=   483066.8
Qu     119522 E=     -403.0688089834 steps=  914 RMS= 0.84198E-03 Markov E=    -403.3887667     t=   483070.8
Qu     119523 E=     -393.9161113152 steps= 1038 RMS= 0.93621E-03 Markov E=    -403.3887667     t=   483075.3
Qu     119524 E=     -367.6426768600 steps=  519 RMS= 0.84727E-03 Markov E=    -403.3887667     t=   483077.1
Qu     119525 E=     -385.0087685131 steps=  815 RMS= 0.83099E-03 Markov E=    -403.3887667     t=   483080.5
Qu     119526 E=     -403.3365793425 steps=  398 RMS= 0.98201E-03 Markov E=    -403.3887667     t=   483081.7
Qu     119527 E=     -398.0615407766 steps=  626 RMS= 0.79015E-03 Markov E=    -403.3365793     t=   483084.1
WARNING - Quench  119528  did not converge
Qu     119528 E=   389384.5774726111 steps=10000 RMS= 0.24296E-01 Markov E=    -403.3365793     t=   483137.9
Qu     119529 E=     -394.3356063899 steps=  568 RMS= 0.87544E-03 Markov E=    -403.3365793     t=   483139.9
Qu     119530 E=     -385.7957778693 steps=  676 RMS= 0.67961E-03 Markov E=    -403.3365793     t=   483142.5
Qu     119531 E=     -403.3365720772 steps=  428 RMS= 0.96482E-03 Markov E=    -403.3365793     t=   483143.9
Qu     119532 E=     -402.9865005384 steps=  382 RMS= 0.91397E-03 Markov E=    -403.3365721     t=   483145.0
Qu     119533 E=     -403.3366446434 steps=  464 RMS= 0.79913E-03 Markov E=    -403.3365721     t=   483146.5
Qu     119534 E=     -403.3366284750 steps=  430 RMS= 0.98665E-03 Markov E=    -403.3366446     t=   483147.9
Qu     119535 E=     -399.0589985457 steps=  383 RMS= 0.85726E-03 Markov E=    -403.3366285     t=   483149.0
Qu     119536 E=     -393.6939447944 steps=  688 RMS= 0.88853E-03 Markov E=    -403.3366285     t=   483151.7
Qu     119537 E=     -402.9864999750 steps=  423 RMS= 0.94269E-03 Markov E=    -403.3366285     t=   483153.1
Qu     119538 E=     -402.9864886483 steps=  427 RMS= 0.97493E-03 Markov E=    -403.3366285     t=   483154.4
Qu     119539 E=     -393.8142965749 steps=  581 RMS= 0.83006E-03 Markov E=    -403.3366285     t=   483156.5
Qu     119540 E=     -403.3366203957 steps=  383 RMS= 0.88927E-03 Markov E=    -403.3366285     t=   483157.7
Qu     119541 E=     -392.2211520190 steps=  688 RMS= 0.92940E-03 Markov E=    -403.3366204     t=   483160.3
Qu     119542 E=     -396.5167504338 steps=  716 RMS= 0.74502E-03 Markov E=    -403.3366204     t=   483163.2
Qu     119543 E=     -392.6787204874 steps=  487 RMS= 0.82786E-03 Markov E=    -403.3366204     t=   483164.8
Qu     119544 E=     2797.6271601976 steps=  680 RMS= 0.98739E-03 Markov E=    -403.3366204     t=   483167.5
Qu     119545 E=     -403.3366301854 steps=  443 RMS= 0.99301E-03 Markov E=    -403.3366204     t=   483169.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119546  did not converge
Qu     119546 E=   996470.9831279353 steps= 9757 RMS= 0.21333E-01 Markov E=    -403.3366302     t=   483223.2
Qu     119547 E=     -393.9498740199 steps=  523 RMS= 0.74778E-03 Markov E=    -403.3366302     t=   483225.0
Qu     119548 E=     -401.2292395030 steps=  389 RMS= 0.84116E-03 Markov E=    -403.3366302     t=   483226.2
Qu     119549 E=     -391.5098198584 steps=  652 RMS= 0.94118E-03 Markov E=    -401.2292395     t=   483228.6
Qu     119550 E=     -381.1676282572 steps=  840 RMS= 0.81325E-03 Markov E=    -401.2292395     t=   483232.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     119551 E=     -389.4882629518 steps=  744 RMS= 0.77905E-03 Markov E=    -401.2292395     t=   483235.1
Qu     119552 E=     -394.0699566909 steps=  647 RMS= 0.76076E-03 Markov E=    -401.2292395     t=   483237.6
Qu     119553 E=     -387.4860022558 steps=  581 RMS= 0.89869E-03 Markov E=    -401.2292395     t=   483239.8
Qu     119554 E=     -389.3386686903 steps=  621 RMS= 0.71031E-03 Markov E=    -401.2292395     t=   483242.1
Qu     119555 E=     2099.6595066990 steps=  615 RMS= 0.62659E-03 Markov E=    -401.2292395     t=   483244.5
Qu     119556 E=     -388.1864134995 steps=  909 RMS= 0.96459E-03 Markov E=    -401.2292395     t=   483248.2
WARNING - Quench  119557  did not converge
Qu     119557 E=  1164267.3303629570 steps=10000 RMS= 0.68321     Markov E=    -401.2292395     t=   483303.8
Qu     119558 E=     -396.0092933186 steps=  707 RMS= 0.82823E-03 Markov E=    -401.2292395     t=   483306.6
Qu     119559 E=     -391.8209077121 steps=  925 RMS= 0.91799E-03 Markov E=    -401.2292395     t=   483310.6
Qu     119560 E=     -401.2292345641 steps=  321 RMS= 0.98990E-03 Markov E=    -401.2292395     t=   483311.4
Qu     119561 E=     -391.5644394948 steps=  635 RMS= 0.87533E-03 Markov E=    -401.2292346     t=   483313.8
Qu     119562 E=     -394.3468484716 steps=  444 RMS= 0.92649E-03 Markov E=    -401.2292346     t=   483315.2
Qu     119563 E=     -401.1957843133 steps=  503 RMS= 0.81914E-03 Markov E=    -401.2292346     t=   483317.0
Qu     119564 E=   158805.5013523850 steps= 5987 RMS= 0.94139E-03 Markov E=    -401.1957843     t=   483349.3
Qu     119565 E=     -395.8326405332 steps=  973 RMS= 0.95827E-03 Markov E=    -401.1957843     t=   483353.5
Qu     119566 E=     -401.3648254552 steps=  485 RMS= 0.95175E-03 Markov E=    -401.1957843     t=   483355.2
Qu     119567 E=     -387.1502650844 steps=  645 RMS= 0.96740E-03 Markov E=    -401.3648255     t=   483357.6
Qu     119568 E=     -368.5433652984 steps=  984 RMS= 0.62411E-03 Markov E=    -401.3648255     t=   483361.6
Qu     119569 E=     -390.7208115280 steps=  704 RMS= 0.97747E-03 Markov E=    -401.3648255     t=   483364.4
Qu     119570 E=     -395.2776539995 steps=  495 RMS= 0.85594E-03 Markov E=    -401.3648255     t=   483366.1
Qu     119571 E=     -397.2712785638 steps=  763 RMS= 0.54861E-03 Markov E=    -401.3648255     t=   483369.2
Qu     119572 E=     -402.0941698907 steps=  586 RMS= 0.61113E-03 Markov E=    -401.3648255     t=   483371.4
Qu     119573 E=     -388.6785853955 steps=  509 RMS= 0.91419E-03 Markov E=    -402.0941699     t=   483373.2
Qu     119574 E=     -402.0941654861 steps=  402 RMS= 0.96066E-03 Markov E=    -402.0941699     t=   483374.5
Qu     119575 E=     -393.1001110580 steps=  745 RMS= 0.75882E-03 Markov E=    -402.0941655     t=   483377.5
Qu     119576 E=     -396.4701634438 steps=  586 RMS= 0.83505E-03 Markov E=    -402.0941655     t=   483379.7
Qu     119577 E=     -387.5981612603 steps=  633 RMS= 0.90716E-03 Markov E=    -402.0941655     t=   483382.1
Qu     119578 E=     -389.5727706482 steps=  837 RMS= 0.81073E-03 Markov E=    -402.0941655     t=   483385.5
Qu     119579 E=     -395.4784293708 steps=  527 RMS= 0.93749E-03 Markov E=    -402.0941655     t=   483387.4
Qu     119580 E=   146677.4407946071 steps= 4466 RMS= 0.86831E-03 Markov E=    -402.0941655     t=   483411.6
Qu     119581 E=     -402.0941729284 steps=  373 RMS= 0.89704E-03 Markov E=    -402.0941655     t=   483412.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119582  did not converge
Qu     119582 E=   611452.5224537154 steps= 9391 RMS= 0.28637E-02 Markov E=    -402.0941729     t=   483464.3
Qu     119583 E=     -390.9105290071 steps=  499 RMS= 0.85420E-03 Markov E=    -402.0941729     t=   483465.9
Qu     119584 E=     -391.5187639228 steps=  402 RMS= 0.78919E-03 Markov E=    -402.0941729     t=   483467.1
Qu     119585 E=     -402.8911055447 steps=  432 RMS= 0.97179E-03 Markov E=    -402.0941729     t=   483468.5
Qu     119586 E=     -378.9910103904 steps=  820 RMS= 0.98021E-03 Markov E=    -402.8911055     t=   483471.5
Qu     119587 E=     -383.2871902873 steps=  664 RMS= 0.70697E-03 Markov E=    -402.8911055     t=   483474.1
Qu     119588 E=     -383.9876534206 steps=  746 RMS= 0.77376E-03 Markov E=    -402.8911055     t=   483477.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119589  did not converge
Qu     119589 E=   560226.6018415779 steps= 7171 RMS= 0.16907E-01 Markov E=    -402.8911055     t=   483516.9
Qu     119590 E=     -394.8884379967 steps=  458 RMS= 0.98292E-03 Markov E=    -402.8911055     t=   483518.4
Qu     119591 E=     2109.9471787060 steps=  632 RMS= 0.80419E-03 Markov E=    -402.8911055     t=   483520.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119592  did not converge
Qu     119592 E=   404694.0107624711 steps= 5675 RMS= 0.22968E-02 Markov E=    -402.8911055     t=   483552.8
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     119593 E=     -391.6553204866 steps=  805 RMS= 0.95284E-03 Markov E=    -402.8911055     t=   483556.1
Qu     119594 E=     -395.9416325829 steps=  659 RMS= 0.74300E-03 Markov E=    -402.8911055     t=   483558.7
Qu     119595 E=     -395.6680655741 steps=  442 RMS= 0.85752E-03 Markov E=    -402.8911055     t=   483560.1
Qu     119596 E=     -395.9416712240 steps=  514 RMS= 0.98242E-03 Markov E=    -402.8911055     t=   483561.8
Qu     119597 E=     -399.0601233142 steps=  402 RMS= 0.87773E-03 Markov E=    -402.8911055     t=   483563.0
Qu     119598 E=     -402.8911045987 steps=  367 RMS= 0.83997E-03 Markov E=    -402.8911055     t=   483564.1
Qu     119599 E=     -402.8910823475 steps=  289 RMS= 0.80087E-03 Markov E=    -402.8911046     t=   483564.9
Qu     119600 E=   146684.2403287322 steps= 7278 RMS= 0.99929E-03 Markov E=    -402.8910823     t=   483604.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     119601 E=     -402.8911012588 steps=  421 RMS= 0.73875E-03 Markov E=    -402.8910823     t=   483606.0
Qu     119602 E=     -403.3171781666 steps=  424 RMS= 0.93933E-03 Markov E=    -402.8911013     t=   483607.3
Qu     119603 E=     -396.6846972305 steps=  717 RMS= 0.87601E-03 Markov E=    -403.3171782     t=   483610.0
WARNING - Quench  119604  did not converge
Qu     119604 E=   939890.4681264253 steps=10000 RMS= 0.81485     Markov E=    -403.3171782     t=   483664.5
Qu     119605 E=   146672.2498378379 steps= 4053 RMS= 0.97671E-03 Markov E=    -403.3171782     t=   483686.3
Qu     119606 E=     -387.6910346567 steps=  632 RMS= 0.93824E-03 Markov E=    -403.3171782     t=   483688.7
Qu     119607 E=     -403.3171831400 steps=  632 RMS= 0.66227E-03 Markov E=    -403.3171782     t=   483691.1
Qu     119608 E=     -392.8805975892 steps=  718 RMS= 0.91299E-03 Markov E=    -403.3171831     t=   483694.1
Qu     119609 E=     -402.6195537142 steps=  354 RMS= 0.95444E-03 Markov E=    -403.3171831     t=   483695.1
Qu     119610 E=     -398.9999855072 steps=  492 RMS= 0.99765E-03 Markov E=    -402.6195537     t=   483696.8
Qu     119611 E=     -389.8926590829 steps=  897 RMS= 0.83149E-03 Markov E=    -402.6195537     t=   483700.6
Qu     119612 E=     -386.6176820557 steps=  492 RMS= 0.99655E-03 Markov E=    -402.6195537     t=   483702.2
WARNING - Quench  119613  did not converge
Qu     119613 E=  1271687.9854270220 steps=10000 RMS=  7.6221     Markov E=    -402.6195537     t=   483757.5
Qu     119614 E=     -403.3171885394 steps=  515 RMS= 0.97778E-03 Markov E=    -402.6195537     t=   483759.4
Qu     119615 E=     -398.6402225752 steps=  607 RMS= 0.94207E-03 Markov E=    -403.3171885     t=   483761.7
Qu     119616 E=     -397.5175560969 steps=  678 RMS= 0.91326E-03 Markov E=    -398.6402226     t=   483764.4
Qu     119617 E=     -398.0082370113 steps=  787 RMS= 0.97049E-03 Markov E=    -397.5175561     t=   483767.7
Qu     119618 E=     -376.9600412306 steps=  711 RMS= 0.98163E-03 Markov E=    -398.0082370     t=   483770.6
Qu     119619 E=     -384.5850070632 steps=  879 RMS= 0.92297E-03 Markov E=    -398.0082370     t=   483774.4
WARNING - Quench  119620  did not converge
Qu     119620 E=  1177910.5726594670 steps=10000 RMS= 0.18239     Markov E=    -398.0082370     t=   483829.0
Qu     119621 E=     -364.0629608583 steps=  588 RMS= 0.84509E-03 Markov E=    -398.0082370     t=   483831.2
Qu     119622 E=     -398.0082192807 steps=  460 RMS= 0.96257E-03 Markov E=    -398.0082370     t=   483832.7
Qu     119623 E=     -393.4583957775 steps=  482 RMS= 0.83796E-03 Markov E=    -398.0082193     t=   483834.2
Qu     119624 E=     -400.4085154532 steps=  418 RMS= 0.99330E-03 Markov E=    -398.0082193     t=   483835.6
Qu     119625 E=     -400.4085209441 steps=  523 RMS= 0.99657E-03 Markov E=    -400.4085155     t=   483837.4
Qu     119626 E=     -373.9466199752 steps=  624 RMS= 0.89181E-03 Markov E=    -400.4085209     t=   483839.8
Qu     119627 E=     -400.4085272114 steps=  464 RMS= 0.82644E-03 Markov E=    -400.4085209     t=   483841.3
Qu     119628 E=     -379.0346138843 steps=  770 RMS= 0.95511E-03 Markov E=    -400.4085272     t=   483844.4
Qu     119629 E=     -398.5605024874 steps=  376 RMS= 0.74937E-03 Markov E=    -400.4085272     t=   483845.5
Qu     119630 E=     -400.4085127123 steps=  391 RMS= 0.95496E-03 Markov E=    -400.4085272     t=   483846.7
Qu     119631 E=     -400.4083690263 steps=  429 RMS= 0.91383E-03 Markov E=    -400.4085127     t=   483848.0
Qu     119632 E=     -400.4084915916 steps=  402 RMS= 0.82749E-03 Markov E=    -400.4083690     t=   483849.2
Qu     119633 E=     -391.9729963111 steps=  943 RMS= 0.59982E-03 Markov E=    -400.4084916     t=   483853.3
Qu     119634 E=     -383.6426290764 steps=  800 RMS= 0.74600E-03 Markov E=    -400.4084916     t=   483856.6
Qu     119635 E=     -400.4085003768 steps=  381 RMS= 0.74149E-03 Markov E=    -400.4084916     t=   483857.7
Qu     119636 E=     -388.9243301606 steps=  516 RMS= 0.69394E-03 Markov E=    -400.4085004     t=   483859.5
Qu     119637 E=     -400.4085365665 steps=  430 RMS= 0.93933E-03 Markov E=    -400.4085004     t=   483860.8
Qu     119638 E=     -401.8709381422 steps=  608 RMS= 0.79478E-03 Markov E=    -400.4085366     t=   483863.1
Qu     119639 E=     -389.0403710811 steps=  672 RMS= 0.93545E-03 Markov E=    -401.8709381     t=   483865.7
Qu     119640 E=     -402.2562556303 steps=  642 RMS= 0.70630E-03 Markov E=    -401.8709381     t=   483868.2
Qu     119641 E=     -398.9042881463 steps=  720 RMS= 0.86874E-03 Markov E=    -402.2562556     t=   483871.1
Qu     119642 E=     -393.9802490364 steps=  632 RMS= 0.82719E-03 Markov E=    -402.2562556     t=   483873.5
Qu     119643 E=     -402.2562189352 steps=  392 RMS= 0.97356E-03 Markov E=    -402.2562556     t=   483874.7
Qu     119644 E=     -402.2562715151 steps=  346 RMS= 0.90656E-03 Markov E=    -402.2562189     t=   483875.7
Qu     119645 E=     -402.2562818384 steps=  443 RMS= 0.70006E-03 Markov E=    -402.2562715     t=   483877.1
Qu     119646 E=     -394.3004354257 steps=  438 RMS= 0.85625E-03 Markov E=    -402.2562818     t=   483878.5
Qu     119647 E=     -402.2562592571 steps=  334 RMS= 0.99575E-03 Markov E=    -402.2562818     t=   483879.4
Qu     119648 E=     -402.2562782494 steps=  417 RMS= 0.94643E-03 Markov E=    -402.2562593     t=   483880.7
Qu     119649 E=     -387.2018954267 steps=  829 RMS= 0.77023E-03 Markov E=    -402.2562782     t=   483884.1
Qu     119650 E=     -395.9074169837 steps=  488 RMS= 0.86432E-03 Markov E=    -402.2562782     t=   483885.7
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     119651 E=     -377.6967084970 steps=  865 RMS= 0.73961E-03 Markov E=    -402.2562782     t=   483889.3
Qu     119652 E=     -393.9801939218 steps=  714 RMS= 0.77712E-03 Markov E=    -402.2562782     t=   483892.1
Qu     119653 E=     -398.6889731994 steps=  529 RMS= 0.79830E-03 Markov E=    -402.2562782     t=   483894.0
Qu     119654 E=     -398.6889603497 steps=  600 RMS= 0.91680E-03 Markov E=    -398.6889732     t=   483896.2
Qu     119655 E=     -398.6889379711 steps=  421 RMS= 0.78954E-03 Markov E=    -398.6889603     t=   483897.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119656  did not converge
Qu     119656 E=   555043.5148858802 steps= 5766 RMS= 0.10365E-01 Markov E=    -398.6889380     t=   483928.5
Qu     119657 E=     -392.3922858012 steps=  443 RMS= 0.97097E-03 Markov E=    -398.6889380     t=   483929.9
Qu     119658 E=     -375.0715435870 steps=  806 RMS= 0.88505E-03 Markov E=    -398.6889380     t=   483933.4
Qu     119659 E=     -396.6470683724 steps=  471 RMS= 0.82857E-03 Markov E=    -398.6889380     t=   483934.9
Qu     119660 E=     -395.1174937050 steps=  420 RMS= 0.91848E-03 Markov E=    -398.6889380     t=   483936.2
Qu     119661 E=     -396.6470657016 steps=  399 RMS= 0.87920E-03 Markov E=    -398.6889380     t=   483937.4
Qu     119662 E=     -381.4272207522 steps=  658 RMS= 0.83310E-03 Markov E=    -396.6470657     t=   483939.8
Qu     119663 E=     -379.2055156476 steps= 1042 RMS= 0.58769E-03 Markov E=    -396.6470657     t=   483944.1
Qu     119664 E=     -396.6189475414 steps=  610 RMS= 0.86828E-03 Markov E=    -396.6470657     t=   483946.4
Qu     119665 E=     -367.7526409082 steps=  637 RMS= 0.76186E-03 Markov E=    -396.6189475     t=   483948.6
Qu     119666 E=     -379.3164951961 steps=  655 RMS= 0.95108E-03 Markov E=    -396.6189475     t=   483951.0
Qu     119667 E=     -380.0666632401 steps=  642 RMS= 0.85125E-03 Markov E=    -396.6189475     t=   483953.2
Qu     119668 E=     -396.6470698504 steps=  402 RMS= 0.71753E-03 Markov E=    -396.6189475     t=   483954.4
Qu     119669 E=     -398.9322015690 steps=  773 RMS= 0.85624E-03 Markov E=    -396.6470699     t=   483957.6
Qu     119670 E=     -383.9594226603 steps=  509 RMS= 0.92936E-03 Markov E=    -398.9322016     t=   483959.3
Qu     119671 E=     -400.2706798816 steps=  388 RMS= 0.73615E-03 Markov E=    -398.9322016     t=   483960.4
Qu     119672 E=     -400.2706527092 steps=  496 RMS= 0.98178E-03 Markov E=    -400.2706799     t=   483962.1
Qu     119673 E=     -400.2706780478 steps=  454 RMS= 0.91166E-03 Markov E=    -400.2706527     t=   483963.6
Qu     119674 E=     -386.1352243892 steps=  451 RMS= 0.96402E-03 Markov E=    -400.2706780     t=   483965.0
Qu     119675 E=     -400.2706671511 steps=  409 RMS= 0.99272E-03 Markov E=    -400.2706780     t=   483966.3
Qu     119676 E=     -397.9891159300 steps=  758 RMS= 0.84186E-03 Markov E=    -400.2706672     t=   483969.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119677  did not converge
Qu     119677 E=   552104.5046743951 steps= 7804 RMS= 0.35728E-02 Markov E=    -400.2706672     t=   484012.5
Qu     119678 E=     -395.2652676238 steps=  615 RMS= 0.92343E-03 Markov E=    -400.2706672     t=   484014.8
WARNING - Quench  119679  did not converge
Qu     119679 E=  1024562.3849333320 steps=10000 RMS=  1.7624     Markov E=    -400.2706672     t=   484068.8
Qu     119680 E=     -382.2455774801 steps= 1124 RMS= 0.66023E-03 Markov E=    -400.2706672     t=   484072.7
Qu     119681 E=     -400.2706639452 steps=  425 RMS= 0.93444E-03 Markov E=    -400.2706672     t=   484073.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119682  did not converge
Qu     119682 E=     -392.1984996394 steps=  990 RMS= 0.88196E-01 Markov E=    -400.2706639     t=   484077.5
Qu     119683 E=     -400.2705384201 steps=  385 RMS= 0.87623E-03 Markov E=    -400.2706639     t=   484078.5
Qu     119684 E=     -385.5799023777 steps=  437 RMS= 0.86821E-03 Markov E=    -400.2705384     t=   484079.7
Qu     119685 E=     -387.0907403579 steps=  870 RMS= 0.62791E-03 Markov E=    -400.2705384     t=   484082.9
Qu     119686 E=     -391.2245122669 steps=  687 RMS= 0.94042E-03 Markov E=    -400.2705384     t=   484085.1
Qu     119687 E=     -400.2738621483 steps=  729 RMS= 0.82872E-03 Markov E=    -400.2705384     t=   484087.6
Qu     119688 E=     -394.8558443073 steps=  481 RMS= 0.85227E-03 Markov E=    -400.2738621     t=   484089.0
Qu     119689 E=     -400.2706534908 steps=  417 RMS= 0.95915E-03 Markov E=    -400.2738621     t=   484090.1
WARNING - Quench  119690  did not converge
Qu     119690 E=  2583733.5047689140 steps=10000 RMS=  2.0537     Markov E=    -400.2706535     t=   484135.0
Qu     119691 E=     -387.6301366792 steps=  532 RMS= 0.99367E-03 Markov E=    -400.2706535     t=   484136.7
Qu     119692 E=     -389.4030563887 steps=  489 RMS= 0.85215E-03 Markov E=    -400.2706535     t=   484138.1
Qu     119693 E=     -396.7547864727 steps=  618 RMS= 0.87498E-03 Markov E=    -400.2706535     t=   484140.1
Qu     119694 E=     -386.0596337277 steps=  659 RMS= 0.75724E-03 Markov E=    -400.2706535     t=   484142.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119695  did not converge
Qu     119695 E=     -374.4899766999 steps=  993 RMS= 0.21782E-02 Markov E=    -400.2706535     t=   484146.0
Qu     119696 E=     -384.0831916114 steps=  549 RMS= 0.89415E-03 Markov E=    -400.2706535     t=   484147.7
Qu     119697 E=     -376.9761564255 steps=  463 RMS= 0.93913E-03 Markov E=    -400.2706535     t=   484148.9
Qu     119698 E=     -393.2710145539 steps=  514 RMS= 0.98183E-03 Markov E=    -400.2706535     t=   484150.4
Qu     119699 E=     -388.4095754987 steps=  673 RMS= 0.79120E-03 Markov E=    -400.2706535     t=   484152.6
Qu     119700 E=     -402.2562400062 steps=  356 RMS= 0.94818E-03 Markov E=    -400.2706535     t=   484153.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     119701 E=     -398.7260667110 steps=  566 RMS= 0.70816E-03 Markov E=    -402.2562400     t=   484155.4
Qu     119702 E=     -397.2760976372 steps=  626 RMS= 0.92472E-03 Markov E=    -398.7260667     t=   484157.5
Qu     119703 E=     -393.7949455439 steps=  571 RMS= 0.94635E-03 Markov E=    -397.2760976     t=   484159.2
Qu     119704 E=     -397.2760991648 steps=  408 RMS= 0.90030E-03 Markov E=    -397.2760976     t=   484160.4
Qu     119705 E=     -394.7836650177 steps=  603 RMS= 0.98769E-03 Markov E=    -397.2760992     t=   484162.3
Qu     119706 E=     -397.4412832112 steps=  436 RMS= 0.99320E-03 Markov E=    -397.2760992     t=   484163.5
Qu     119707 E=     -369.9802913148 steps=  630 RMS= 0.89313E-03 Markov E=    -397.4412832     t=   484165.5
Qu     119708 E=     -386.4637610165 steps= 1204 RMS= 0.69924E-03 Markov E=    -397.4412832     t=   484170.0
Qu     119709 E=     -392.6119477966 steps=  723 RMS= 0.90821E-03 Markov E=    -397.4412832     t=   484172.3
Qu     119710 E=     -395.7047739246 steps=  473 RMS= 0.92408E-03 Markov E=    -397.4412832     t=   484173.7
Qu     119711 E=     -389.0928567061 steps=  441 RMS= 0.78371E-03 Markov E=    -397.4412832     t=   484174.8
Qu     119712 E=     -400.3486503659 steps=  545 RMS= 0.85847E-03 Markov E=    -397.4412832     t=   484176.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119713  did not converge
Qu     119713 E=   552100.9252121807 steps= 5817 RMS= 0.12650E-01 Markov E=    -400.3486504     t=   484203.5
Qu     119714 E=     -366.7515734235 steps=  718 RMS= 0.56216E-03 Markov E=    -400.3486504     t=   484206.0
Qu     119715 E=     -393.3179815724 steps=  742 RMS= 0.99749E-03 Markov E=    -400.3486504     t=   484208.4
Qu     119716 E=     -402.9113147121 steps=  334 RMS= 0.96112E-03 Markov E=    -400.3486504     t=   484209.3
Qu     119717 E=     -402.4942905154 steps=  397 RMS= 0.94206E-03 Markov E=    -402.9113147     t=   484210.4
Qu     119718 E=     -402.8302104145 steps=  401 RMS= 0.92542E-03 Markov E=    -402.4942905     t=   484211.5
Qu     119719 E=     -397.4124911145 steps=  386 RMS= 0.91558E-03 Markov E=    -402.8302104     t=   484212.6
Qu     119720 E=     -391.5114053763 steps=  646 RMS= 0.96287E-03 Markov E=    -402.8302104     t=   484214.8
Qu     119721 E=     -385.8119489396 steps=  544 RMS= 0.86274E-03 Markov E=    -402.8302104     t=   484216.4
Qu     119722 E=     -400.3486361255 steps=  391 RMS= 0.93267E-03 Markov E=    -402.8302104     t=   484217.4
Qu     119723 E=     -381.6961544461 steps=  709 RMS= 0.91761E-03 Markov E=    -402.8302104     t=   484219.7
Qu     119724 E=     -397.0634918576 steps=  807 RMS= 0.94037E-03 Markov E=    -402.8302104     t=   484222.5
Qu     119725 E=     -399.3597237932 steps=  587 RMS= 0.91965E-03 Markov E=    -402.8302104     t=   484224.4
Qu     119726 E=     -394.6233909965 steps=  770 RMS= 0.88286E-03 Markov E=    -402.8302104     t=   484227.0
Qu     119727 E=     -400.3486628973 steps=  488 RMS= 0.81937E-03 Markov E=    -402.8302104     t=   484228.5
Qu     119728 E=     -402.5751255487 steps=  415 RMS= 0.93829E-03 Markov E=    -402.8302104     t=   484229.6
Qu     119729 E=     -387.1064619613 steps=  549 RMS= 0.88390E-03 Markov E=    -402.5751255     t=   484231.3
Qu     119730 E=     -384.6322915470 steps=  506 RMS= 0.98851E-03 Markov E=    -402.5751255     t=   484232.8
Qu     119731 E=     -397.4537290904 steps=  478 RMS= 0.95829E-03 Markov E=    -402.5751255     t=   484234.3
Qu     119732 E=     -395.6048267292 steps=  602 RMS= 0.87698E-03 Markov E=    -402.5751255     t=   484236.2
Qu     119733 E=     -394.7321246288 steps=  454 RMS= 0.83873E-03 Markov E=    -402.5751255     t=   484237.5
Qu     119734 E=     -402.5751324512 steps=  339 RMS= 0.89470E-03 Markov E=    -402.5751255     t=   484238.4
Qu     119735 E=     -401.9098302619 steps=  455 RMS= 0.92810E-03 Markov E=    -402.5751325     t=   484239.8
Qu     119736 E=     -402.5751252699 steps=  415 RMS= 0.94299E-03 Markov E=    -401.9098303     t=   484240.9
Qu     119737 E=     -400.3486095742 steps=  384 RMS= 0.98620E-03 Markov E=    -402.5751253     t=   484241.9
Qu     119738 E=     -385.8381152248 steps=  904 RMS= 0.87323E-03 Markov E=    -402.5751253     t=   484245.1
Qu     119739 E=     -402.8105733654 steps=  381 RMS= 0.97274E-03 Markov E=    -402.5751253     t=   484246.2
Qu     119740 E=     -380.8447480481 steps=  862 RMS= 0.83954E-03 Markov E=    -402.8105734     t=   484249.2
Qu     119741 E=     -387.2407155977 steps=  710 RMS= 0.91072E-03 Markov E=    -402.8105734     t=   484251.5
Qu     119742 E=     -381.6099373275 steps=  785 RMS= 0.87933E-03 Markov E=    -402.8105734     t=   484254.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119743  did not converge
Qu     119743 E=   149627.4775496637 steps=   68 RMS=  8384.2     Markov E=    -402.8105734     t=   484254.8
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     119744 E=     -401.2372041851 steps=  638 RMS= 0.96968E-03 Markov E=    -402.8105734     t=   484256.9
Qu     119745 E=     -398.1314382734 steps=  598 RMS= 0.85774E-03 Markov E=    -401.2372042     t=   484258.8
WARNING - Quench  119746  did not converge
Qu     119746 E=   605893.1346307584 steps=10000 RMS= 0.21069     Markov E=    -401.2372042     t=   484302.5
Qu     119747 E=     -372.6496481935 steps=  588 RMS= 0.96863E-03 Markov E=    -401.2372042     t=   484304.3
Qu     119748 E=     -402.9115757008 steps=  833 RMS= 0.79658E-03 Markov E=    -401.2372042     t=   484307.3
Qu     119749 E=     -394.6432233577 steps=  959 RMS= 0.86508E-03 Markov E=    -402.9115757     t=   484310.7
Qu     119750 E=     2088.3002732041 steps=  526 RMS= 0.75490E-03 Markov E=    -402.9115757     t=   484312.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     119751 E=     -398.1314551631 steps=  649 RMS= 0.89527E-03 Markov E=    -402.9115757     t=   484314.6
Qu     119752 E=     -402.9113323364 steps=  418 RMS= 0.86511E-03 Markov E=    -402.9115757     t=   484315.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119753  did not converge
Qu     119753 E=  1164260.3042800280 steps= 9212 RMS= 0.98490E-02 Markov E=    -402.9113323     t=   484357.5
Qu     119754 E=     -402.9113101407 steps=  427 RMS= 0.97988E-03 Markov E=    -402.9113323     t=   484358.7
Qu     119755 E=     -398.3945332417 steps=  506 RMS= 0.69192E-03 Markov E=    -402.9113101     t=   484360.2
Qu     119756 E=     -397.4124851623 steps=  319 RMS= 0.96871E-03 Markov E=    -402.9113101     t=   484361.0
Qu     119757 E=     -391.4655755781 steps=  805 RMS= 0.90824E-03 Markov E=    -402.9113101     t=   484363.8
Qu     119758 E=     -375.1386733732 steps= 1015 RMS= 0.75006E-03 Markov E=    -402.9113101     t=   484367.3
Qu     119759 E=     -402.9113300076 steps=  321 RMS= 0.94914E-03 Markov E=    -402.9113101     t=   484368.1
Qu     119760 E=     -402.8441018794 steps=  288 RMS= 0.97077E-03 Markov E=    -402.9113300     t=   484368.8
Qu     119761 E=     -402.5750979706 steps=  889 RMS= 0.96924E-03 Markov E=    -402.8441019     t=   484372.1
Qu     119762 E=     -395.8816416540 steps=  763 RMS= 0.63083E-03 Markov E=    -402.5750980     t=   484374.5
Qu     119763 E=     -397.7032795066 steps=  492 RMS= 0.75748E-03 Markov E=    -402.5750980     t=   484376.0
Qu     119764 E=     -383.7912624496 steps=  852 RMS= 0.95356E-03 Markov E=    -402.5750980     t=   484379.0
Qu     119765 E=     -402.5751170939 steps=  632 RMS= 0.92586E-03 Markov E=    -402.5750980     t=   484381.1
Qu     119766 E=     -404.2083314082 steps=  763 RMS= 0.95857E-03 Markov E=    -402.5751171     t=   484383.6
Qu     119767 E=     -390.0476864928 steps=  413 RMS= 0.88567E-03 Markov E=    -404.2083314     t=   484384.8
Qu     119768 E=     -392.5510813486 steps=  608 RMS= 0.89152E-03 Markov E=    -404.2083314     t=   484386.8
Qu     119769 E=     -391.6673863583 steps=  710 RMS= 0.96352E-03 Markov E=    -404.2083314     t=   484389.2
Qu     119770 E=     -404.0002289699 steps=  325 RMS= 0.99529E-03 Markov E=    -404.2083314     t=   484390.0
Qu     119771 E=     -398.0191184373 steps=  612 RMS= 0.95541E-03 Markov E=    -404.2083314     t=   484392.0
Qu     119772 E=     -403.7896964664 steps=  537 RMS= 0.98254E-03 Markov E=    -404.2083314     t=   484393.7
Qu     119773 E=     -389.0200359900 steps=  434 RMS= 0.94592E-03 Markov E=    -404.2083314     t=   484394.8
Qu     119774 E=     -404.0002459233 steps=  438 RMS= 0.90787E-03 Markov E=    -404.2083314     t=   484396.1
Qu     119775 E=     -404.0002481914 steps=  448 RMS= 0.66169E-03 Markov E=    -404.0002459     t=   484397.4
Qu     119776 E=     -404.0002531124 steps=  513 RMS= 0.98339E-03 Markov E=    -404.0002482     t=   484398.9
Qu     119777 E=     -394.9633604566 steps=  715 RMS= 0.68788E-03 Markov E=    -404.0002531     t=   484401.3
Qu     119778 E=     -394.7117172634 steps=  545 RMS= 0.94488E-03 Markov E=    -404.0002531     t=   484403.1
Qu     119779 E=     -400.8514635588 steps=  614 RMS= 0.90937E-03 Markov E=    -404.0002531     t=   484405.0
Qu     119780 E=     -396.7770476275 steps=  387 RMS= 0.87033E-03 Markov E=    -404.0002531     t=   484406.1
Qu     119781 E=     -404.0002351475 steps=  426 RMS= 0.99472E-03 Markov E=    -404.0002531     t=   484407.3
Qu     119782 E=     -397.1318404420 steps=  621 RMS= 0.75765E-03 Markov E=    -404.0002351     t=   484409.3
Qu     119783 E=     -392.6454631269 steps=  620 RMS= 0.89702E-03 Markov E=    -404.0002351     t=   484411.3
Qu     119784 E=     -404.0002349646 steps=  370 RMS= 0.70343E-03 Markov E=    -404.0002351     t=   484412.3
Qu     119785 E=     -404.0001770604 steps=  260 RMS= 0.81729E-03 Markov E=    -404.0002350     t=   484412.9
Qu     119786 E=     -401.1431465845 steps=  383 RMS= 0.95837E-03 Markov E=    -404.0001771     t=   484413.9
Qu     119787 E=     -400.0388229905 steps=  544 RMS= 0.91664E-03 Markov E=    -404.0001771     t=   484415.6
Qu     119788 E=     -389.9528529055 steps=  745 RMS= 0.61720E-03 Markov E=    -404.0001771     t=   484418.1
Qu     119789 E=     3315.5923434442 steps=  595 RMS= 0.89615E-03 Markov E=    -404.0001771     t=   484420.0
Qu     119790 E=     3307.6347659727 steps=  834 RMS= 0.87709E-03 Markov E=    -404.0001771     t=   484423.0
Qu     119791 E=     -387.7409001221 steps=  523 RMS= 0.97547E-03 Markov E=    -404.0001771     t=   484424.5
Qu     119792 E=     -404.0002521778 steps=  489 RMS= 0.88812E-03 Markov E=    -404.0001771     t=   484426.0
Qu     119793 E=     -404.2871019276 steps=  351 RMS= 0.97220E-03 Markov E=    -404.0002522     t=   484426.9
Qu     119794 E=     -397.9052122140 steps=  323 RMS= 0.82674E-03 Markov E=    -404.2871019     t=   484427.7
Qu     119795 E=     -389.9190951295 steps=  764 RMS= 0.86806E-03 Markov E=    -404.2871019     t=   484430.4
Qu     119796 E=     -388.1028992184 steps=  611 RMS= 0.92972E-03 Markov E=    -404.2871019     t=   484432.4
Qu     119797 E=     -397.8054416931 steps=  428 RMS= 0.93746E-03 Markov E=    -404.2871019     t=   484433.6
Qu     119798 E=     -383.6566073548 steps=  511 RMS= 0.90217E-03 Markov E=    -404.2871019     t=   484435.1
Qu     119799 E=     -393.7526726647 steps=  575 RMS= 0.95284E-03 Markov E=    -404.2871019     t=   484437.0
Qu     119800 E=     -397.1286184493 steps=  818 RMS= 0.91208E-03 Markov E=    -404.2871019     t=   484439.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     119801 E=     -393.9162453240 steps=  567 RMS= 0.88225E-03 Markov E=    -404.2871019     t=   484441.6
Qu     119802 E=     -403.3279433392 steps=  380 RMS= 0.79234E-03 Markov E=    -404.2871019     t=   484442.7
Qu     119803 E=     -402.9997408493 steps=  475 RMS= 0.70273E-03 Markov E=    -403.3279433     t=   484444.1
Qu     119804 E=     -396.9004796224 steps=  872 RMS= 0.66561E-03 Markov E=    -402.9997408     t=   484447.2
Qu     119805 E=     -402.9997516695 steps=  475 RMS= 0.74452E-03 Markov E=    -402.9997408     t=   484448.6
Qu     119806 E=     -398.9014985216 steps=  386 RMS= 0.92116E-03 Markov E=    -402.9997517     t=   484449.7
Qu     119807 E=     -402.9997226186 steps=  385 RMS= 0.99825E-03 Markov E=    -402.9997517     t=   484450.7
Qu     119808 E=     -403.3279298306 steps=  369 RMS= 0.93937E-03 Markov E=    -402.9997226     t=   484451.7
Qu     119809 E=     -391.4213671283 steps=  909 RMS= 0.57930E-03 Markov E=    -403.3279298     t=   484454.9
Qu     119810 E=     -401.3627374443 steps=  484 RMS= 0.90906E-03 Markov E=    -403.3279298     t=   484456.4
Qu     119811 E=     -389.2825979695 steps=  800 RMS= 0.94730E-03 Markov E=    -403.3279298     t=   484459.0
Qu     119812 E=     -401.6024864293 steps=  670 RMS= 0.82708E-03 Markov E=    -403.3279298     t=   484461.2
Qu     119813 E=     -387.2127479279 steps=  825 RMS= 0.82070E-03 Markov E=    -403.3279298     t=   484464.0
Qu     119814 E=     -402.9980885387 steps=  618 RMS= 0.80451E-03 Markov E=    -403.3279298     t=   484466.0
Qu     119815 E=     -403.0042069271 steps=  689 RMS= 0.97847E-03 Markov E=    -402.9980885     t=   484468.3
Qu     119816 E=   148570.3918952056 steps= 4317 RMS= 0.95565E-03 Markov E=    -403.0042069     t=   484486.7
Qu     119817 E=     -397.4272896464 steps=  653 RMS= 0.93993E-03 Markov E=    -403.0042069     t=   484488.9
Qu     119818 E=     3281.7991032800 steps= 1255 RMS= 0.76039E-03 Markov E=    -403.0042069     t=   484493.6
Qu     119819 E=     -396.7146023924 steps=  625 RMS= 0.98672E-03 Markov E=    -403.0042069     t=   484495.6
Qu     119820 E=     -402.9997319504 steps=  421 RMS= 0.89738E-03 Markov E=    -403.0042069     t=   484496.8
Qu     119821 E=     -385.1640683601 steps=  848 RMS= 0.93560E-03 Markov E=    -402.9997320     t=   484499.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119822  did not converge
Qu     119822 E=     -371.1372398080 steps=  992 RMS= 0.84051E-02 Markov E=    -402.9997320     t=   484503.2
Qu     119823 E=     -394.5902316099 steps=  550 RMS= 0.75692E-03 Markov E=    -402.9997320     t=   484504.9
Qu     119824 E=     -396.3863465204 steps=  652 RMS= 0.80538E-03 Markov E=    -402.9997320     t=   484507.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119825  did not converge
Qu     119825 E=   389264.0292427068 steps= 9615 RMS= 0.69248E-02 Markov E=    -402.9997320     t=   484550.2
Qu     119826 E=     -402.9997212716 steps=  263 RMS= 0.72816E-03 Markov E=    -402.9997320     t=   484550.9
Qu     119827 E=     3271.3067316574 steps=  742 RMS= 0.89513E-03 Markov E=    -402.9997213     t=   484553.5
Qu     119828 E=     -393.3148889947 steps=  881 RMS= 0.75141E-03 Markov E=    -402.9997213     t=   484556.6
Qu     119829 E=     -396.7371129748 steps=  425 RMS= 0.85252E-03 Markov E=    -402.9997213     t=   484557.8
Qu     119830 E=     1656.6724486397 steps=  753 RMS= 0.75436E-03 Markov E=    -402.9997213     t=   484560.5
Qu     119831 E=     -402.9997414970 steps=  394 RMS= 0.77040E-03 Markov E=    -402.9997213     t=   484561.5
Qu     119832 E=     -404.1209824534 steps=  656 RMS= 0.97770E-03 Markov E=    -402.9997415     t=   484563.7
Qu     119833 E=     -393.8821871186 steps=  619 RMS= 0.84083E-03 Markov E=    -404.1209825     t=   484565.8
Qu     119834 E=     -390.6258286974 steps=  656 RMS= 0.93442E-03 Markov E=    -404.1209825     t=   484568.0
Qu     119835 E=     -403.7896946103 steps=  405 RMS= 0.98349E-03 Markov E=    -404.1209825     t=   484569.1
Qu     119836 E=     -391.6626157411 steps=  920 RMS= 0.79469E-03 Markov E=    -403.7896946     t=   484572.3
Qu     119837 E=     -400.4343364060 steps=  441 RMS= 0.93141E-03 Markov E=    -403.7896946     t=   484573.5
Qu     119838 E=     -392.6761371167 steps=  508 RMS= 0.98373E-03 Markov E=    -403.7896946     t=   484575.1
Qu     119839 E=     -391.0117340323 steps=  590 RMS= 0.72026E-03 Markov E=    -403.7896946     t=   484576.9
Qu     119840 E=     -403.7896911365 steps=  379 RMS= 0.91071E-03 Markov E=    -403.7896946     t=   484577.9
Qu     119841 E=     -403.7896947301 steps=  495 RMS= 0.98771E-03 Markov E=    -403.7896911     t=   484579.4
Qu     119842 E=     -380.2642377975 steps=  647 RMS= 0.99254E-03 Markov E=    -403.7896947     t=   484581.5
Qu     119843 E=     -389.1063956287 steps=  495 RMS= 0.88243E-03 Markov E=    -403.7896947     t=   484582.9
Qu     119844 E=     -403.7938784508 steps=  664 RMS= 0.89231E-03 Markov E=    -403.7896947     t=   484585.1
Qu     119845 E=     -403.7897103070 steps=  408 RMS= 0.89313E-03 Markov E=    -403.7938785     t=   484586.2
Qu     119846 E=     -389.6542454475 steps=  852 RMS= 0.84818E-03 Markov E=    -403.7897103     t=   484589.2
Qu     119847 E=     -392.1794914767 steps=  669 RMS= 0.85741E-03 Markov E=    -403.7897103     t=   484591.4
Qu     119848 E=     -399.0019809196 steps=  653 RMS= 0.78340E-03 Markov E=    -403.7897103     t=   484593.5
Qu     119849 E=     -402.1558250369 steps=  409 RMS= 0.68313E-03 Markov E=    -403.7897103     t=   484594.7
Qu     119850 E=     -396.3509958313 steps=  863 RMS= 0.82267E-03 Markov E=    -402.1558250     t=   484597.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     119851 E=     -391.7305002411 steps=  690 RMS= 0.89037E-03 Markov E=    -402.1558250     t=   484600.0
Qu     119852 E=     -402.1558096857 steps=  315 RMS= 0.99821E-03 Markov E=    -402.1558250     t=   484600.8
Qu     119853 E=     -402.3889988131 steps=  433 RMS= 0.99236E-03 Markov E=    -402.1558097     t=   484602.0
Qu     119854 E=     -375.7904760111 steps= 1016 RMS= 0.89884E-03 Markov E=    -402.3889988     t=   484605.7
Qu     119855 E=     -402.1558220816 steps=  534 RMS= 0.70945E-03 Markov E=    -402.3889988     t=   484607.4
Qu     119856 E=     -396.4592776697 steps=  673 RMS= 0.97667E-03 Markov E=    -402.1558221     t=   484609.6
Qu     119857 E=     -394.5524307887 steps=  619 RMS= 0.93090E-03 Markov E=    -402.1558221     t=   484611.7
Qu     119858 E=     -402.1557958802 steps=  364 RMS= 0.99127E-03 Markov E=    -402.1558221     t=   484612.6
Qu     119859 E=     -391.8551731079 steps=  732 RMS= 0.91574E-03 Markov E=    -402.1557959     t=   484615.2
Qu     119860 E=     -393.7015154616 steps=  758 RMS= 0.66107E-03 Markov E=    -402.1557959     t=   484617.8
Qu     119861 E=     -396.3333150606 steps=  643 RMS= 0.91488E-03 Markov E=    -402.1557959     t=   484619.9
Qu     119862 E=     -390.2890404130 steps=  683 RMS= 0.68771E-03 Markov E=    -402.1557959     t=   484622.3
Qu     119863 E=     -401.3247634519 steps=  541 RMS= 0.92051E-03 Markov E=    -402.1557959     t=   484624.0
Qu     119864 E=     3001.2075523884 steps=  942 RMS= 0.52755E-03 Markov E=    -402.1557959     t=   484627.4
Qu     119865 E=     -391.0875827802 steps=  595 RMS= 0.76759E-03 Markov E=    -402.1557959     t=   484629.3
Qu     119866 E=     -400.6282838276 steps=  578 RMS= 0.83956E-03 Markov E=    -402.1557959     t=   484631.1
Qu     119867 E=     -386.7565264740 steps=  489 RMS= 0.94444E-03 Markov E=    -402.1557959     t=   484632.5
Qu     119868 E=     -391.7244496148 steps=  478 RMS= 0.97293E-03 Markov E=    -402.1557959     t=   484634.0
Qu     119869 E=     -390.4067133225 steps=  818 RMS= 0.83311E-03 Markov E=    -402.1557959     t=   484636.8
WARNING - Quench  119870  did not converge
Qu     119870 E=   416582.1464390846 steps=10000 RMS= 0.31077E-01 Markov E=    -402.1557959     t=   484681.7
Qu     119871 E=     -380.3433586922 steps=  730 RMS= 0.91142E-03 Markov E=    -402.1557959     t=   484684.0
Qu     119872 E=     -402.1558127895 steps=  337 RMS= 0.86569E-03 Markov E=    -402.1557959     t=   484684.8
Qu     119873 E=     -391.3215764069 steps=  626 RMS= 0.98478E-03 Markov E=    -402.1558128     t=   484686.8
Qu     119874 E=     -403.1031702460 steps=  641 RMS= 0.64290E-03 Markov E=    -402.1558128     t=   484688.9
Qu     119875 E=     -403.7896977176 steps=  410 RMS= 0.81261E-03 Markov E=    -403.1031702     t=   484690.0
Qu     119876 E=     -396.9004714389 steps=  731 RMS= 0.85974E-03 Markov E=    -403.7896977     t=   484692.5
Qu     119877 E=     -390.1566560467 steps=  452 RMS= 0.93246E-03 Markov E=    -403.7896977     t=   484693.8
Qu     119878 E=     -391.4892504248 steps=  494 RMS= 0.89444E-03 Markov E=    -403.7896977     t=   484695.3
Qu     119879 E=     -403.7897081054 steps=  373 RMS= 0.92457E-03 Markov E=    -403.7896977     t=   484696.3
Qu     119880 E=     -387.5524361263 steps=  620 RMS= 0.82095E-03 Markov E=    -403.7897081     t=   484698.4
Qu     119881 E=     -403.7897150380 steps=  604 RMS= 0.81996E-03 Markov E=    -403.7897081     t=   484700.3
Qu     119882 E=     -396.9001879247 steps=  695 RMS= 0.93037E-03 Markov E=    -403.7897150     t=   484702.7
Qu     119883 E=     -404.1127524350 steps=  375 RMS= 0.77952E-03 Markov E=    -403.7897150     t=   484703.7
Qu     119884 E=     -402.4386641986 steps=  622 RMS= 0.88713E-03 Markov E=    -404.1127524     t=   484705.7
Qu     119885 E=     -400.2921265650 steps=  487 RMS= 0.93079E-03 Markov E=    -404.1127524     t=   484707.1
Qu     119886 E=     -402.1558085786 steps=  341 RMS= 0.98109E-03 Markov E=    -404.1127524     t=   484708.0
Qu     119887 E=     -372.9905141242 steps=  798 RMS= 0.96829E-03 Markov E=    -404.1127524     t=   484710.9
Qu     119888 E=     -399.8685258899 steps=  593 RMS= 0.98379E-03 Markov E=    -404.1127524     t=   484712.8
Qu     119889 E=     -384.7353559390 steps=  654 RMS= 0.94123E-03 Markov E=    -404.1127524     t=   484714.9
Qu     119890 E=     -399.9945895247 steps=  501 RMS= 0.96631E-03 Markov E=    -404.1127524     t=   484716.4
Qu     119891 E=     -404.1127600565 steps=  462 RMS= 0.74756E-03 Markov E=    -404.1127524     t=   484717.7
Qu     119892 E=     -378.8825469164 steps=  813 RMS= 0.82390E-03 Markov E=    -404.1127601     t=   484720.6
WARNING - Quench  119893  did not converge
Qu     119893 E=   938553.9098894973 steps=10000 RMS=  1.0231     Markov E=    -404.1127601     t=   484764.8
Qu     119894 E=     -392.6787538646 steps=  741 RMS= 0.72344E-03 Markov E=    -404.1127601     t=   484767.4
Qu     119895 E=     -382.3961175767 steps=  581 RMS= 0.93598E-03 Markov E=    -404.1127601     t=   484769.2
Qu     119896 E=     -399.6854735508 steps=  357 RMS= 0.98302E-03 Markov E=    -404.1127601     t=   484770.1
Qu     119897 E=     -383.0489644361 steps=  744 RMS= 0.56849E-03 Markov E=    -404.1127601     t=   484772.7
Qu     119898 E=     -392.6622857920 steps=  738 RMS= 0.92342E-03 Markov E=    -404.1127601     t=   484775.2
Qu     119899 E=     -399.6854902757 steps=  389 RMS= 0.73436E-03 Markov E=    -404.1127601     t=   484776.3
Qu     119900 E=     -386.8919765529 steps=  394 RMS= 0.88574E-03 Markov E=    -404.1127601     t=   484777.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     119901 E=     -399.4992516082 steps=  473 RMS= 0.92670E-03 Markov E=    -404.1127601     t=   484778.8
Qu     119902 E=     -399.8599918081 steps=  454 RMS= 0.85988E-03 Markov E=    -404.1127601     t=   484780.1
Qu     119903 E=     -391.1314888847 steps=  659 RMS= 0.82449E-03 Markov E=    -404.1127601     t=   484782.2
Qu     119904 E=     -396.1132956558 steps=  515 RMS= 0.92814E-03 Markov E=    -404.1127601     t=   484783.8
Qu     119905 E=     -396.5854417567 steps=  374 RMS= 0.99472E-03 Markov E=    -404.1127601     t=   484784.8
Qu     119906 E=     -394.8203575137 steps=  737 RMS= 0.99625E-03 Markov E=    -404.1127601     t=   484787.3
Qu     119907 E=     -395.1608403414 steps=  658 RMS= 0.88918E-03 Markov E=    -404.1127601     t=   484789.4
Qu     119908 E=     -404.1127507874 steps=  374 RMS= 0.80072E-03 Markov E=    -404.1127601     t=   484790.4
Qu     119909 E=     -388.1141772376 steps=  572 RMS= 0.90797E-03 Markov E=    -404.1127508     t=   484792.2
Qu     119910 E=     -388.6868495349 steps=  603 RMS= 0.95727E-03 Markov E=    -404.1127508     t=   484794.1
Qu     119911 E=     3313.2471557141 steps=  793 RMS= 0.79436E-03 Markov E=    -404.1127508     t=   484796.9
Qu     119912 E=     -402.3888278725 steps=  373 RMS= 0.82051E-03 Markov E=    -404.1127508     t=   484797.9
Qu     119913 E=     -402.1558204828 steps=  509 RMS= 0.91107E-03 Markov E=    -404.1127508     t=   484799.4
Qu     119914 E=     -402.3887363209 steps=  477 RMS= 0.96689E-03 Markov E=    -404.1127508     t=   484800.8
Qu     119915 E=     -399.6496980266 steps=  684 RMS= 0.96270E-03 Markov E=    -404.1127508     t=   484803.0
Qu     119916 E=     -403.7897126506 steps=  440 RMS= 0.95492E-03 Markov E=    -404.1127508     t=   484804.2
Qu     119917 E=     -396.8101008508 steps=  724 RMS= 0.72833E-03 Markov E=    -403.7897127     t=   484806.7
Qu     119918 E=     -386.6097075660 steps=  913 RMS= 0.79628E-03 Markov E=    -403.7897127     t=   484810.1
Qu     119919 E=     -402.1558010531 steps=  374 RMS= 0.97810E-03 Markov E=    -403.7897127     t=   484811.1
Qu     119920 E=     -400.6860917861 steps=  407 RMS= 0.95422E-03 Markov E=    -402.1558011     t=   484812.2
Qu     119921 E=     -394.9518369837 steps=  838 RMS= 0.72037E-03 Markov E=    -402.1558011     t=   484815.2
Qu     119922 E=     -398.7518249074 steps=  440 RMS= 0.69943E-03 Markov E=    -402.1558011     t=   484816.5
Qu     119923 E=     -398.9625477514 steps=  646 RMS= 0.74018E-03 Markov E=    -398.7518249     t=   484818.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119924  did not converge
Qu     119924 E=   416503.6458675687 steps= 7442 RMS= 0.21770E-02 Markov E=    -398.9625478     t=   484851.9
Qu     119925 E=     -390.3475588526 steps=  658 RMS= 0.90869E-03 Markov E=    -398.9625478     t=   484854.0
Qu     119926 E=     -383.7605589437 steps=  928 RMS= 0.59635E-03 Markov E=    -398.9625478     t=   484857.3
Qu     119927 E=     -389.6589697837 steps=  723 RMS= 0.97891E-03 Markov E=    -398.9625478     t=   484859.8
Qu     119928 E=     -396.8319235153 steps=  841 RMS= 0.78875E-03 Markov E=    -398.9625478     t=   484862.7
Qu     119929 E=     -385.8089897364 steps=  630 RMS= 0.77675E-03 Markov E=    -396.8319235     t=   484864.7
Qu     119930 E=     -396.8314517882 steps=  382 RMS= 0.94316E-03 Markov E=    -396.8319235     t=   484865.7
Qu     119931 E=     -390.5606089869 steps=  586 RMS= 0.85630E-03 Markov E=    -396.8314518     t=   484867.5
WARNING - Quench  119932  did not converge
Qu     119932 E=   971049.3975652389 steps=10000 RMS=  4.7301     Markov E=    -396.8314518     t=   484911.9
Qu     119933 E=     -392.7886091410 steps=  604 RMS= 0.85521E-03 Markov E=    -396.8314518     t=   484913.8
Qu     119934 E=     -386.1531929844 steps=  818 RMS= 0.59267E-03 Markov E=    -396.8314518     t=   484916.7
Qu     119935 E=     -393.1359692192 steps=  691 RMS= 0.95195E-03 Markov E=    -396.8314518     t=   484919.0
Qu     119936 E=     -376.9253855374 steps=  479 RMS= 0.97772E-03 Markov E=    -396.8314518     t=   484920.3
Qu     119937 E=     -394.8775324314 steps=  411 RMS= 0.91652E-03 Markov E=    -396.8314518     t=   484921.5
Qu     119938 E=     -400.3488461221 steps=  470 RMS= 0.76995E-03 Markov E=    -396.8314518     t=   484922.9
Qu     119939 E=     -375.3136942477 steps=  758 RMS= 0.89415E-03 Markov E=    -400.3488461     t=   484925.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119940  did not converge
Qu     119940 E=  1177920.2547487990 steps= 5696 RMS= 0.13507E-01 Markov E=    -400.3488461     t=   484950.2
Qu     119941 E=     -396.7515732545 steps=  446 RMS= 0.95817E-03 Markov E=    -400.3488461     t=   484951.4
Qu     119942 E=     -401.9098244507 steps=  364 RMS= 0.93393E-03 Markov E=    -400.3488461     t=   484952.4
Qu     119943 E=     -385.4845981416 steps=  730 RMS= 0.92533E-03 Markov E=    -401.9098245     t=   484954.9
Qu     119944 E=     -396.2061879291 steps=  491 RMS= 0.98873E-03 Markov E=    -401.9098245     t=   484956.3
Qu     119945 E=     -400.3485487182 steps=  608 RMS= 0.99597E-03 Markov E=    -401.9098245     t=   484958.3
Qu     119946 E=     -398.1093291984 steps=  429 RMS= 0.99778E-03 Markov E=    -401.9098245     t=   484959.5
Qu     119947 E=     -392.8225327493 steps=  552 RMS= 0.80733E-03 Markov E=    -401.9098245     t=   484961.3
Qu     119948 E=     -401.9098348875 steps=  324 RMS= 0.78732E-03 Markov E=    -401.9098245     t=   484962.1
Qu     119949 E=     -401.9097993251 steps=  278 RMS= 0.95783E-03 Markov E=    -401.9098349     t=   484962.8
Qu     119950 E=     -387.4761721776 steps=  751 RMS= 0.94002E-03 Markov E=    -401.9097993     t=   484965.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     119951 E=     -401.9098297209 steps=  344 RMS= 0.90306E-03 Markov E=    -401.9097993     t=   484966.2
Qu     119952 E=     -404.5770623052 steps=  280 RMS= 0.90712E-03 Markov E=    -401.9098297     t=   484966.9
Qu     119953 E=     -385.7871740085 steps=  859 RMS= 0.72273E-03 Markov E=    -404.5770623     t=   484969.9
Qu     119954 E=     -381.3809544974 steps=  863 RMS= 0.92405E-03 Markov E=    -404.5770623     t=   484973.0
Qu     119955 E=     -404.5770646747 steps=  440 RMS= 0.99624E-03 Markov E=    -404.5770623     t=   484974.2
Qu     119956 E=     -384.0892418749 steps=  891 RMS= 0.57419E-03 Markov E=    -404.5770647     t=   484977.2
Qu     119957 E=     -403.2750018490 steps=  689 RMS= 0.96124E-03 Markov E=    -404.5770647     t=   484979.5
Qu     119958 E=     -390.7197616416 steps=  489 RMS= 0.91636E-03 Markov E=    -403.2750018     t=   484980.9
Qu     119959 E=     -404.6632640569 steps=  825 RMS= 0.71890E-03 Markov E=    -403.2750018     t=   484983.9
Qu     119960 E=     -404.6608587129 steps=  486 RMS= 0.96437E-03 Markov E=    -404.6632641     t=   484985.3
Qu     119961 E=     -387.8944947841 steps=  924 RMS= 0.96502E-03 Markov E=    -404.6608587     t=   484988.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119962  did not converge
Qu     119962 E=  1642244.8280140920 steps= 7337 RMS= 0.80666E-01 Markov E=    -404.6608587     t=   485020.9
Qu     119963 E=     -402.9382302314 steps=  367 RMS= 0.98573E-03 Markov E=    -404.6608587     t=   485021.9
Qu     119964 E=     -396.1918293828 steps=  686 RMS= 0.69078E-03 Markov E=    -402.9382302     t=   485024.2
Qu     119965 E=     -382.6009733314 steps=  828 RMS= 0.59962E-03 Markov E=    -402.9382302     t=   485026.8
Qu     119966 E=     -392.4885388752 steps=  709 RMS= 0.90934E-03 Markov E=    -402.9382302     t=   485029.1
Qu     119967 E=     -397.1838385439 steps=  586 RMS= 0.90829E-03 Markov E=    -402.9382302     t=   485031.0
Qu     119968 E=     -399.7728241189 steps=  649 RMS= 0.97564E-03 Markov E=    -402.9382302     t=   485033.1
Qu     119969 E=     -395.1189702569 steps=  735 RMS= 0.76135E-03 Markov E=    -402.9382302     t=   485035.6
Qu     119970 E=     -395.0884413226 steps=  538 RMS= 0.75592E-03 Markov E=    -402.9382302     t=   485037.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119971  did not converge
Qu     119971 E=   403311.3802690073 steps= 5359 RMS= 0.18809E-02 Markov E=    -402.9382302     t=   485061.0
Qu     119972 E=     -402.9382691582 steps=  438 RMS= 0.89707E-03 Markov E=    -402.9382302     t=   485062.3
Qu     119973 E=     -404.6609330929 steps=  556 RMS= 0.97908E-03 Markov E=    -402.9382692     t=   485064.0
Qu     119974 E=     -394.1612745227 steps=  482 RMS= 0.81656E-03 Markov E=    -404.6609331     t=   485065.4
Qu     119975 E=     -364.7244533624 steps=  856 RMS= 0.92605E-03 Markov E=    -404.6609331     t=   485068.3
Qu     119976 E=     -402.8619020138 steps=  364 RMS= 0.97353E-03 Markov E=    -404.6609331     t=   485069.2
Qu     119977 E=     -404.6609381844 steps=  457 RMS= 0.93708E-03 Markov E=    -404.6609331     t=   485070.6
Qu     119978 E=     -394.5915686655 steps=  695 RMS= 0.78538E-03 Markov E=    -404.6609382     t=   485072.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119979  did not converge
Qu     119979 E=   148390.0313418779 steps=  147 RMS=  4159.1     Markov E=    -404.6609382     t=   485074.0
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     119980 E=     -401.7960065122 steps=  310 RMS= 0.99409E-03 Markov E=    -404.6609382     t=   485074.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  119981  did not converge
Qu     119981 E=   552127.5690106116 steps= 6209 RMS= 0.53960E-02 Markov E=    -404.6609382     t=   485102.1
Qu     119982 E=     -392.2617635872 steps=  789 RMS= 0.82406E-03 Markov E=    -404.6609382     t=   485104.8
Qu     119983 E=     -391.1445792046 steps=  504 RMS= 0.95596E-03 Markov E=    -404.6609382     t=   485106.3
Qu     119984 E=     2101.1155078192 steps=  752 RMS= 0.82608E-03 Markov E=    -404.6609382     t=   485108.9
Qu     119985 E=     -385.2159764003 steps=  632 RMS= 0.92616E-03 Markov E=    -404.6609382     t=   485110.9
Qu     119986 E=     -396.8577234357 steps=  519 RMS= 0.98543E-03 Markov E=    -404.6609382     t=   485112.5
Qu     119987 E=     -404.6609247601 steps=  344 RMS= 0.84509E-03 Markov E=    -404.6609382     t=   485113.4
Qu     119988 E=     -390.5827032247 steps=  836 RMS= 0.84047E-03 Markov E=    -404.6609248     t=   485116.3
Qu     119989 E=     -393.3030645856 steps=  646 RMS= 0.86213E-03 Markov E=    -404.6609248     t=   485118.4
Qu     119990 E=     -403.2578546973 steps=  402 RMS= 0.99554E-03 Markov E=    -404.6609248     t=   485119.5
Qu     119991 E=     -391.2815496878 steps=  664 RMS= 0.65384E-03 Markov E=    -404.6609248     t=   485121.7
Qu     119992 E=     -404.6609307009 steps=  414 RMS= 0.91000E-03 Markov E=    -404.6609248     t=   485122.9
Qu     119993 E=     -404.6609285897 steps=  320 RMS= 0.89205E-03 Markov E=    -404.6609307     t=   485123.7
Qu     119994 E=     -404.6615484533 steps=  751 RMS= 0.76975E-03 Markov E=    -404.6609286     t=   485126.3
Qu     119995 E=     -393.1670438391 steps=  513 RMS= 0.97056E-03 Markov E=    -404.6615485     t=   485127.8
Qu     119996 E=     -376.5845472308 steps=  591 RMS= 0.99756E-03 Markov E=    -404.6615485     t=   485129.7
Qu     119997 E=     -390.5534060142 steps=  486 RMS= 0.99689E-03 Markov E=    -404.6615485     t=   485131.1
Qu     119998 E=     -392.8348770913 steps=  711 RMS= 0.78893E-03 Markov E=    -404.6615485     t=   485133.5
Qu     119999 E=     -404.6608948445 steps=  337 RMS= 0.93107E-03 Markov E=    -404.6615485     t=   485134.4
Qu     120000 E=     -400.5059220255 steps=  516 RMS= 0.98531E-03 Markov E=    -404.6608948     t=   485136.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     120001 E=     -389.8982148531 steps=  849 RMS= 0.92323E-03 Markov E=    -404.6608948     t=   485138.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120002  did not converge
Qu     120002 E=   563974.5431022991 steps= 6367 RMS= 0.28456E-02 Markov E=    -404.6608948     t=   485167.5
Qu     120003 E=     -396.6722921038 steps=  808 RMS= 0.83346E-03 Markov E=    -404.6608948     t=   485170.4
Qu     120004 E=     -400.6818249996 steps=  416 RMS= 0.73453E-03 Markov E=    -404.6608948     t=   485171.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120005  did not converge
Qu     120005 E=   389358.5219084198 steps= 9230 RMS= 0.20030E-01 Markov E=    -404.6608948     t=   485213.0
Qu     120006 E=     -400.9539171064 steps=  456 RMS= 0.93863E-03 Markov E=    -404.6608948     t=   485214.3
Qu     120007 E=     -394.2481094844 steps=  623 RMS= 0.90037E-03 Markov E=    -400.9539171     t=   485216.3
Qu     120008 E=     3280.6998031621 steps=  728 RMS= 0.73556E-03 Markov E=    -400.9539171     t=   485218.7
Qu     120009 E=     -400.9539194406 steps=  425 RMS= 0.72515E-03 Markov E=    -400.9539171     t=   485219.9
Qu     120010 E=     -386.9237144379 steps=  651 RMS= 0.96000E-03 Markov E=    -400.9539194     t=   485222.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120011  did not converge
Qu     120011 E=   560229.0490902264 steps= 7159 RMS= 0.31132E-02 Markov E=    -400.9539194     t=   485254.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120012  did not converge
Qu     120012 E=  2153684.4184947200 steps=  462 RMS=  72.700     Markov E=    -400.9539194     t=   485256.4
Qu     120013 E=     -400.9829234933 steps=  299 RMS= 0.79742E-03 Markov E=    -400.9539194     t=   485257.1
Qu     120014 E=     -397.4380967015 steps=  635 RMS= 0.89848E-03 Markov E=    -400.9829235     t=   485259.2
Qu     120015 E=     -396.3924148060 steps=  506 RMS= 0.78956E-03 Markov E=    -400.9829235     t=   485260.7
Qu     120016 E=     -402.9350211729 steps=  397 RMS= 0.97655E-03 Markov E=    -400.9829235     t=   485261.8
Qu     120017 E=     -393.7588318903 steps=  729 RMS= 0.98620E-03 Markov E=    -402.9350212     t=   485264.2
Qu     120018 E=     -395.6596638058 steps=  668 RMS= 0.83885E-03 Markov E=    -402.9350212     t=   485266.4
Qu     120019 E=     -372.5282560723 steps=  632 RMS= 0.89387E-03 Markov E=    -402.9350212     t=   485268.4
Qu     120020 E=     -400.9835534898 steps=  392 RMS= 0.84542E-03 Markov E=    -402.9350212     t=   485269.5
WARNING - Quench  120021  did not converge
Qu     120021 E=   974530.3227624141 steps=10000 RMS=  3.5593     Markov E=    -402.9350212     t=   485314.5
Qu     120022 E=     -402.9350345192 steps=  487 RMS= 0.99010E-03 Markov E=    -402.9350212     t=   485315.9
Qu     120023 E=     -399.1181078033 steps=  502 RMS= 0.73652E-03 Markov E=    -402.9350345     t=   485317.4
Qu     120024 E=     -402.8619124491 steps=  418 RMS= 0.84320E-03 Markov E=    -402.9350345     t=   485318.6
Qu     120025 E=     -391.6081338875 steps=  533 RMS= 0.96638E-03 Markov E=    -402.8619124     t=   485320.3
Qu     120026 E=     -398.6695280265 steps=  434 RMS= 0.88198E-03 Markov E=    -402.8619124     t=   485321.5
Qu     120027 E=     -389.2993066371 steps=  625 RMS= 0.93750E-03 Markov E=    -402.8619124     t=   485323.6
Qu     120028 E=     -395.7359616110 steps=  611 RMS= 0.94025E-03 Markov E=    -402.8619124     t=   485325.6
Qu     120029 E=     -397.3464230193 steps=  428 RMS= 0.68883E-03 Markov E=    -402.8619124     t=   485326.7
Qu     120030 E=     -402.8619219668 steps=  667 RMS= 0.80074E-03 Markov E=    -402.8619124     t=   485329.0
Qu     120031 E=     -402.8628034326 steps=  397 RMS= 0.94022E-03 Markov E=    -402.8619220     t=   485330.1
Qu     120032 E=     -402.8618876201 steps=  549 RMS= 0.99238E-03 Markov E=    -402.8628034     t=   485331.8
Qu     120033 E=     -402.8619196170 steps=  336 RMS= 0.93616E-03 Markov E=    -402.8618876     t=   485332.6
Qu     120034 E=     -379.9682347656 steps=  692 RMS= 0.93067E-03 Markov E=    -402.8619196     t=   485334.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120035  did not converge
Qu     120035 E=   560235.5556448844 steps= 6549 RMS= 0.26538E-02 Markov E=    -402.8619196     t=   485364.2
Qu     120036 E=     -398.6694895977 steps=  428 RMS= 0.93900E-03 Markov E=    -402.8619196     t=   485365.4
Qu     120037 E=     -389.3552460910 steps=  716 RMS= 0.96511E-03 Markov E=    -402.8619196     t=   485367.9
Qu     120038 E=     -389.6601826827 steps=  828 RMS= 0.68231E-03 Markov E=    -402.8619196     t=   485370.8
Qu     120039 E=     -402.8702938240 steps=  818 RMS= 0.83209E-03 Markov E=    -402.8619196     t=   485373.7
Qu     120040 E=     -383.4559315637 steps=  694 RMS= 0.68938E-03 Markov E=    -402.8702938     t=   485375.9
Qu     120041 E=     -402.8619085303 steps=  511 RMS= 0.94072E-03 Markov E=    -402.8702938     t=   485377.5
Qu     120042 E=     -401.2638483317 steps=  544 RMS= 0.87735E-03 Markov E=    -402.8619085     t=   485379.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120043  did not converge
Qu     120043 E=   150012.0188942204 steps=  131 RMS=  54.662     Markov E=    -402.8619085     t=   485380.1
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     120044 E=     -402.8617885852 steps=  290 RMS= 0.99942E-03 Markov E=    -402.8619085     t=   485380.8
Qu     120045 E=     -397.6067143129 steps=  481 RMS= 0.89409E-03 Markov E=    -402.8617886     t=   485382.3
Qu     120046 E=     -402.8619105269 steps=  550 RMS= 0.89578E-03 Markov E=    -402.8617886     t=   485384.0
Qu     120047 E=     -390.1320030779 steps=  691 RMS= 0.98534E-03 Markov E=    -402.8619105     t=   485386.3
Qu     120048 E=     -388.6117162860 steps=  624 RMS= 0.86524E-03 Markov E=    -402.8619105     t=   485388.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120049  did not converge
Qu     120049 E=   604445.2043902343 steps= 5404 RMS= 0.24524E-02 Markov E=    -402.8619105     t=   485412.4
Qu     120050 E=     -402.8619029588 steps=  344 RMS= 0.99516E-03 Markov E=    -402.8619105     t=   485413.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     120051 E=     -402.8619043403 steps=  475 RMS= 0.90145E-03 Markov E=    -402.8619030     t=   485414.6
Qu     120052 E=     -392.6727144340 steps=  705 RMS= 0.79495E-03 Markov E=    -402.8619043     t=   485417.0
Qu     120053 E=     -402.8619137139 steps=  398 RMS= 0.92163E-03 Markov E=    -402.8619043     t=   485418.1
Qu     120054 E=     -400.6418969789 steps=  472 RMS= 0.84068E-03 Markov E=    -402.8619137     t=   485419.5
Qu     120055 E=     -402.8619187641 steps=  422 RMS= 0.76008E-03 Markov E=    -402.8619137     t=   485420.6
Qu     120056 E=     -385.6100532429 steps=  505 RMS= 0.90254E-03 Markov E=    -402.8619188     t=   485422.1
Qu     120057 E=     -394.2371250996 steps=  442 RMS= 0.90685E-03 Markov E=    -402.8619188     t=   485423.3
Qu     120058 E=     -402.8619215758 steps=  491 RMS= 0.85350E-03 Markov E=    -402.8619188     t=   485424.8
Qu     120059 E=     -380.6422268048 steps=  942 RMS= 0.60343E-03 Markov E=    -402.8619216     t=   485428.1
Qu     120060 E=     -402.8619195136 steps=  455 RMS= 0.93176E-03 Markov E=    -402.8619216     t=   485429.4
Qu     120061 E=     -402.8618747859 steps=  370 RMS= 0.93136E-03 Markov E=    -402.8619195     t=   485430.4
Qu     120062 E=     -402.7102654242 steps=  414 RMS= 0.79549E-03 Markov E=    -402.8618748     t=   485431.5
Qu     120063 E=     -385.1610722887 steps=  876 RMS= 0.98324E-03 Markov E=    -402.7102654     t=   485434.6
Qu     120064 E=     -373.7772294157 steps=  773 RMS= 0.82713E-03 Markov E=    -402.7102654     t=   485437.2
Qu     120065 E=     -402.7100166501 steps=  467 RMS= 0.55602E-03 Markov E=    -402.7102654     t=   485438.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120066  did not converge
Qu     120066 E=   296828.1673693766 steps= 5010 RMS= 0.25206E-02 Markov E=    -402.7100167     t=   485460.4
Qu     120067 E=     -402.1818401615 steps=  495 RMS= 0.97619E-03 Markov E=    -402.7100167     t=   485461.9
Qu     120068 E=     -402.1818375007 steps=  368 RMS= 0.97192E-03 Markov E=    -402.1818402     t=   485462.8
Qu     120069 E=     -398.7644149795 steps=  394 RMS= 0.96777E-03 Markov E=    -402.1818375     t=   485463.9
Qu     120070 E=     -400.2918073224 steps=  397 RMS= 0.92775E-03 Markov E=    -402.1818375     t=   485465.0
Qu     120071 E=     -396.0380976633 steps=  872 RMS= 0.98265E-03 Markov E=    -400.2918073     t=   485468.0
Qu     120072 E=     -400.2920025244 steps=  434 RMS= 0.93758E-03 Markov E=    -400.2918073     t=   485469.2
Qu     120073 E=     -400.5539062273 steps=  486 RMS= 0.81083E-03 Markov E=    -400.2920025     t=   485470.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120074  did not converge
Qu     120074 E=   403140.7796160534 steps= 5120 RMS= 0.37787E-02 Markov E=    -400.5539062     t=   485493.3
Qu     120075 E=     -400.5538928272 steps=  592 RMS= 0.60204E-03 Markov E=    -400.5539062     t=   485495.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120076  did not converge
Qu     120076 E=  1037697.6317145600 steps= 5430 RMS= 0.82535E-01 Markov E=    -400.5538928     t=   485519.2
Qu     120077 E=     -402.4200833841 steps=  436 RMS= 0.99557E-03 Markov E=    -400.5538928     t=   485520.4
Qu     120078 E=     -366.3897888133 steps=  735 RMS= 0.93085E-03 Markov E=    -402.4200834     t=   485522.8
Qu     120079 E=     -402.4200554987 steps=  342 RMS= 0.98093E-03 Markov E=    -402.4200834     t=   485523.7
Qu     120080 E=     -402.5257439112 steps=  412 RMS= 0.90927E-03 Markov E=    -402.4200555     t=   485524.9
Qu     120081 E=     -397.3857775305 steps=  518 RMS= 0.90410E-03 Markov E=    -402.5257439     t=   485526.5
Qu     120082 E=     -387.5908582199 steps=  733 RMS= 0.96099E-03 Markov E=    -402.5257439     t=   485529.0
Qu     120083 E=     -396.4268329763 steps=  753 RMS= 0.81636E-03 Markov E=    -402.5257439     t=   485531.6
Qu     120084 E=     -384.5805921293 steps=  748 RMS= 0.77948E-03 Markov E=    -402.5257439     t=   485534.0
Qu     120085 E=     -381.5448790581 steps=  774 RMS= 0.10000E-02 Markov E=    -402.5257439     t=   485536.6
Qu     120086 E=     -396.7465474258 steps=  458 RMS= 0.86528E-03 Markov E=    -402.5257439     t=   485537.9
Qu     120087 E=     -402.5257222475 steps=  462 RMS= 0.69154E-03 Markov E=    -402.5257439     t=   485539.2
Qu     120088 E=     -402.4200655921 steps=  537 RMS= 0.91122E-03 Markov E=    -402.5257222     t=   485540.9
Qu     120089 E=     -402.5257173100 steps=  367 RMS= 0.75179E-03 Markov E=    -402.5257222     t=   485541.9
Qu     120090 E=     -396.6215214794 steps=  672 RMS= 0.79869E-03 Markov E=    -402.5257173     t=   485544.1
Qu     120091 E=     -386.7106872403 steps=  774 RMS= 0.71837E-03 Markov E=    -402.5257173     t=   485546.7
Qu     120092 E=     -397.2191757202 steps=  512 RMS= 0.76569E-03 Markov E=    -402.5257173     t=   485548.2
Qu     120093 E=     -388.9447898937 steps=  725 RMS= 0.99198E-03 Markov E=    -402.5257173     t=   485550.7
Qu     120094 E=     -402.4200628828 steps=  370 RMS= 0.78938E-03 Markov E=    -402.5257173     t=   485551.7
Qu     120095 E=     -401.8195888758 steps=  476 RMS= 0.98325E-03 Markov E=    -402.4200629     t=   485553.1
Qu     120096 E=     -400.1328685813 steps=  416 RMS= 0.96313E-03 Markov E=    -401.8195889     t=   485554.2
Qu     120097 E=     -401.8196185337 steps=  554 RMS= 0.98989E-03 Markov E=    -401.8195889     t=   485556.0
Qu     120098 E=     -401.8196039517 steps=  426 RMS= 0.87490E-03 Markov E=    -401.8196185     t=   485557.2
Qu     120099 E=     -398.7560688939 steps=  367 RMS= 0.78836E-03 Markov E=    -401.8196040     t=   485558.2
Qu     120100 E=     -401.4141116828 steps=  551 RMS= 0.99670E-03 Markov E=    -401.8196040     t=   485559.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     120101 E=     -387.3552064300 steps=  837 RMS= 0.81470E-03 Markov E=    -401.4141117     t=   485562.7
Qu     120102 E=     -401.8207104162 steps=  594 RMS= 0.86321E-03 Markov E=    -401.4141117     t=   485564.6
Qu     120103 E=     -399.7562836693 steps=  594 RMS= 0.86692E-03 Markov E=    -401.8207104     t=   485566.5
Qu     120104 E=     -387.6338426326 steps=  567 RMS= 0.99745E-03 Markov E=    -399.7562837     t=   485568.3
Qu     120105 E=     -401.8564092270 steps=  595 RMS= 0.91317E-03 Markov E=    -399.7562837     t=   485570.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120106  did not converge
Qu     120106 E=   406644.8375177730 steps= 6452 RMS= 0.72760E-02 Markov E=    -401.8564092     t=   485599.0
Qu     120107 E=     -401.8196140858 steps=  583 RMS= 0.91416E-03 Markov E=    -401.8564092     t=   485600.9
Qu     120108 E=     -390.4958793912 steps=  767 RMS= 0.40067E-03 Markov E=    -401.8196141     t=   485603.6
Qu     120109 E=     -401.8195249769 steps=  341 RMS= 0.95308E-03 Markov E=    -401.8196141     t=   485604.5
Qu     120110 E=     -401.8563907436 steps=  447 RMS= 0.77062E-03 Markov E=    -401.8195250     t=   485605.7
Qu     120111 E=     -401.8563953719 steps=  346 RMS= 0.81654E-03 Markov E=    -401.8563907     t=   485606.7
Qu     120112 E=     -398.9277909052 steps=  530 RMS= 0.75358E-03 Markov E=    -401.8563954     t=   485608.3
Qu     120113 E=     -391.9509390028 steps=  881 RMS= 0.87492E-03 Markov E=    -401.8563954     t=   485611.3
Qu     120114 E=     -400.6030004830 steps=  717 RMS= 0.92118E-03 Markov E=    -401.8563954     t=   485613.7
Qu     120115 E=     3310.7409849830 steps=  982 RMS= 0.73346E-03 Markov E=    -401.8563954     t=   485617.3
Qu     120116 E=     -376.2440313421 steps=  559 RMS= 0.97278E-03 Markov E=    -401.8563954     t=   485619.0
Qu     120117 E=     2086.5646071620 steps=  956 RMS= 0.96346E-03 Markov E=    -401.8563954     t=   485622.4
Qu     120118 E=     -385.5873872397 steps=  741 RMS= 0.83066E-03 Markov E=    -401.8563954     t=   485625.0
Qu     120119 E=     -388.8761973336 steps=  860 RMS= 0.76718E-03 Markov E=    -401.8563954     t=   485627.9
Qu     120120 E=     -388.9746902793 steps= 1056 RMS= 0.92891E-03 Markov E=    -401.8563954     t=   485631.8
Qu     120121 E=     -401.8564139365 steps=  354 RMS= 0.98056E-03 Markov E=    -401.8563954     t=   485632.7
Qu     120122 E=     -390.8433333432 steps=  565 RMS= 0.94515E-03 Markov E=    -401.8564139     t=   485634.4
Qu     120123 E=     -396.7226032580 steps=  465 RMS= 0.86831E-03 Markov E=    -401.8564139     t=   485635.8
Qu     120124 E=     -393.7685802398 steps=  681 RMS= 0.87475E-03 Markov E=    -401.8564139     t=   485638.1
Qu     120125 E=     -395.8384385250 steps=  793 RMS= 0.88778E-03 Markov E=    -401.8564139     t=   485640.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120126  did not converge
Qu     120126 E=   603100.0596476045 steps= 7984 RMS= 0.11741E-01 Markov E=    -401.8564139     t=   485676.3
WARNING - Quench  120127  did not converge
Qu     120127 E=   996483.5418605279 steps=10000 RMS= 0.69850     Markov E=    -401.8564139     t=   485720.9
WARNING - Quench  120128  did not converge
Qu     120128 E=  2152622.5844780100 steps=10000 RMS=  2.3643     Markov E=    -401.8564139     t=   485765.2
Qu     120129 E=     -392.3716208799 steps=  682 RMS= 0.98393E-03 Markov E=    -401.8564139     t=   485767.5
Qu     120130 E=     -401.8195946776 steps=  400 RMS= 0.73337E-03 Markov E=    -401.8564139     t=   485768.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120131  did not converge
Qu     120131 E=  1026317.9089872070 steps= 9484 RMS= 0.22561E-01 Markov E=    -401.8195947     t=   485810.9
Qu     120132 E=     -393.7686078212 steps=  733 RMS= 0.83539E-03 Markov E=    -401.8195947     t=   485813.4
Qu     120133 E=     3322.4147819099 steps=  941 RMS= 0.97054E-03 Markov E=    -401.8195947     t=   485816.8
Qu     120134 E=     -401.8207037487 steps=  470 RMS= 0.82668E-03 Markov E=    -401.8195947     t=   485818.2
Qu     120135 E=     -401.8196182960 steps=  384 RMS= 0.65164E-03 Markov E=    -401.8207037     t=   485819.2
Qu     120136 E=     -400.7790912930 steps=  387 RMS= 0.97805E-03 Markov E=    -401.8196183     t=   485820.2
Qu     120137 E=     -401.8195814693 steps=  397 RMS= 0.97018E-03 Markov E=    -400.7790913     t=   485821.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120138  did not converge
Qu     120138 E=   557928.0856274720 steps= 7743 RMS= 0.49710E-02 Markov E=    -401.8195815     t=   485855.0
Qu     120139 E=     2103.6710595723 steps=  713 RMS= 0.82665E-03 Markov E=    -401.8195815     t=   485857.3
Qu     120140 E=     -401.8196109688 steps=  437 RMS= 0.87686E-03 Markov E=    -401.8195815     t=   485858.6
Qu     120141 E=     -401.8196295804 steps=  621 RMS= 0.72648E-03 Markov E=    -401.8196110     t=   485860.6
WARNING - Quench  120142  did not converge
Qu     120142 E=  1548240.3437863450 steps=10000 RMS=  1.2108     Markov E=    -401.8196296     t=   485904.8
Qu     120143 E=     -391.3282350742 steps=  509 RMS= 0.93809E-03 Markov E=    -401.8196296     t=   485906.3
Qu     120144 E=     -401.8196246173 steps=  500 RMS= 0.85577E-03 Markov E=    -401.8196296     t=   485907.8
Qu     120145 E=     -401.8195827453 steps=  399 RMS= 0.97713E-03 Markov E=    -401.8196246     t=   485908.9
Qu     120146 E=     -401.8564146694 steps=  374 RMS= 0.91706E-03 Markov E=    -401.8195827     t=   485909.9
Qu     120147 E=     -401.8563865763 steps=  398 RMS= 0.97204E-03 Markov E=    -401.8564147     t=   485911.0
Qu     120148 E=     -393.7136309791 steps=  627 RMS= 0.98763E-03 Markov E=    -401.8563866     t=   485913.1
Qu     120149 E=     -401.8563839712 steps=  347 RMS= 0.86751E-03 Markov E=    -401.8563866     t=   485914.0
Qu     120150 E=     -399.5103465102 steps=  489 RMS= 0.63781E-03 Markov E=    -401.8563840     t=   485915.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     120151 E=     -401.8196203662 steps=  411 RMS= 0.95106E-03 Markov E=    -401.8563840     t=   485916.6
Qu     120152 E=     -401.8195931997 steps=  425 RMS= 0.77817E-03 Markov E=    -401.8196204     t=   485917.8
Qu     120153 E=     -401.8195979511 steps=  355 RMS= 0.99704E-03 Markov E=    -401.8195932     t=   485918.7
Qu     120154 E=     -358.2959033338 steps=  802 RMS= 0.85106E-03 Markov E=    -401.8195980     t=   485921.5
Qu     120155 E=     -381.5205401133 steps=  746 RMS= 0.95923E-03 Markov E=    -401.8195980     t=   485923.9
Qu     120156 E=     -397.1299424127 steps=  660 RMS= 0.67367E-03 Markov E=    -401.8195980     t=   485926.1
Qu     120157 E=     -390.9952640556 steps=  589 RMS= 0.99785E-03 Markov E=    -401.8195980     t=   485928.0
Qu     120158 E=     -385.0557403788 steps=  677 RMS= 0.86274E-03 Markov E=    -401.8195980     t=   485930.2
Qu     120159 E=     -401.8195948707 steps=  435 RMS= 0.98714E-03 Markov E=    -401.8195980     t=   485931.5
Qu     120160 E=     -401.8195459901 steps=  359 RMS= 0.84140E-03 Markov E=    -401.8195949     t=   485932.4
Qu     120161 E=     3274.3473847860 steps=  638 RMS= 0.86739E-03 Markov E=    -401.8195460     t=   485934.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120162  did not converge
Qu     120162 E=   406631.9918720282 steps= 9932 RMS= 0.53504E-02 Markov E=    -401.8195460     t=   485979.4
Qu     120163 E=     -381.7154041652 steps=  543 RMS= 0.99017E-03 Markov E=    -401.8195460     t=   485981.1
Qu     120164 E=     -401.8195668914 steps=  366 RMS= 0.96250E-03 Markov E=    -401.8195460     t=   485982.1
Qu     120165 E=     -400.1335119944 steps=  427 RMS= 0.93019E-03 Markov E=    -401.8195669     t=   485983.3
Qu     120166 E=     -401.8204302545 steps=  405 RMS= 0.87422E-03 Markov E=    -401.8195669     t=   485984.4
Qu     120167 E=     -390.7062855550 steps=  714 RMS= 0.86125E-03 Markov E=    -401.8204303     t=   485986.8
Qu     120168 E=     -401.8196249812 steps=  616 RMS= 0.63560E-03 Markov E=    -401.8204303     t=   485988.8
Qu     120169 E=     -401.8196190911 steps=  343 RMS= 0.97310E-03 Markov E=    -401.8196250     t=   485989.7
Qu     120170 E=     -399.1029529638 steps=  390 RMS= 0.94868E-03 Markov E=    -401.8196191     t=   485990.8
Qu     120171 E=     -401.8195463725 steps=  285 RMS= 0.99659E-03 Markov E=    -399.1029530     t=   485991.5
Qu     120172 E=     -401.8563429338 steps=  436 RMS= 0.89240E-03 Markov E=    -401.8195464     t=   485992.7
Qu     120173 E=     -401.8564094612 steps=  555 RMS= 0.79725E-03 Markov E=    -401.8563429     t=   485994.4
Qu     120174 E=     -390.7336976137 steps=  516 RMS= 0.93104E-03 Markov E=    -401.8564095     t=   485996.0
Qu     120175 E=     -400.1772303809 steps=  504 RMS= 0.96970E-03 Markov E=    -401.8564095     t=   485997.5
Qu     120176 E=     -391.1532448300 steps=  512 RMS= 0.88814E-03 Markov E=    -400.1772304     t=   485999.0
WARNING - Quench  120177  did not converge
Qu     120177 E=   974547.4122591829 steps=10000 RMS= 0.54195E-01 Markov E=    -400.1772304     t=   486044.4
Qu     120178 E=     -400.1772543105 steps=  499 RMS= 0.95085E-03 Markov E=    -400.1772304     t=   486045.9
Qu     120179 E=     -400.1223685469 steps=  705 RMS= 0.92972E-03 Markov E=    -400.1772543     t=   486048.4
Qu     120180 E=     -394.0535495192 steps=  565 RMS= 0.76542E-03 Markov E=    -400.1223685     t=   486050.2
Qu     120181 E=     -400.1223895461 steps=  501 RMS= 0.87752E-03 Markov E=    -400.1223685     t=   486051.7
Qu     120182 E=     -400.1223882005 steps=  479 RMS= 0.95428E-03 Markov E=    -400.1223895     t=   486053.2
Qu     120183 E=     -400.1223900394 steps=  392 RMS= 0.99762E-03 Markov E=    -400.1223882     t=   486054.2
Qu     120184 E=     -400.9092086467 steps=  437 RMS= 0.95590E-03 Markov E=    -400.1223900     t=   486055.5
Qu     120185 E=     -386.3190624227 steps=  604 RMS= 0.89818E-03 Markov E=    -400.9092086     t=   486057.4
Qu     120186 E=     -400.6030103650 steps=  744 RMS= 0.96509E-03 Markov E=    -400.9092086     t=   486060.0
Qu     120187 E=     -400.6029846289 steps=  335 RMS= 0.99934E-03 Markov E=    -400.6030104     t=   486060.9
Qu     120188 E=     -397.6623388331 steps=  377 RMS= 0.96135E-03 Markov E=    -400.6029846     t=   486061.9
Qu     120189 E=     -384.2314335738 steps=  624 RMS= 0.74311E-03 Markov E=    -400.6029846     t=   486063.9
WARNING - Quench  120190  did not converge
Qu     120190 E=   996473.9505392992 steps=10000 RMS=  4.3596     Markov E=    -400.6029846     t=   486108.6
Qu     120191 E=     -375.3836543732 steps=  852 RMS= 0.92506E-03 Markov E=    -400.6029846     t=   486111.5
Qu     120192 E=     -387.2884836044 steps=  504 RMS= 0.73781E-03 Markov E=    -400.6029846     t=   486113.0
Qu     120193 E=     -401.3166522498 steps=  480 RMS= 0.98711E-03 Markov E=    -400.6029846     t=   486114.4
Qu     120194 E=     -399.7915275252 steps=  461 RMS= 0.97161E-03 Markov E=    -401.3166522     t=   486115.8
Qu     120195 E=     -401.3166629252 steps=  483 RMS= 0.97696E-03 Markov E=    -401.3166522     t=   486117.2
Qu     120196 E=     -398.0958304378 steps=  448 RMS= 0.86938E-03 Markov E=    -401.3166629     t=   486118.5
Qu     120197 E=     -389.3448202973 steps=  630 RMS= 0.68890E-03 Markov E=    -401.3166629     t=   486120.6
Qu     120198 E=     -388.5091435165 steps=  420 RMS= 0.88897E-03 Markov E=    -401.3166629     t=   486121.7
Qu     120199 E=     -383.4938198855 steps=  498 RMS= 0.84255E-03 Markov E=    -401.3166629     t=   486123.1
Qu     120200 E=     -389.1521659170 steps=  643 RMS= 0.87929E-03 Markov E=    -401.3166629     t=   486125.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     120201 E=     -401.3166539986 steps=  414 RMS= 0.97020E-03 Markov E=    -401.3166629     t=   486126.5
Qu     120202 E=     -401.3139124792 steps=  520 RMS= 0.99815E-03 Markov E=    -401.3166540     t=   486128.0
Qu     120203 E=     -401.3166340586 steps=  416 RMS= 0.90496E-03 Markov E=    -401.3139125     t=   486129.2
Qu     120204 E=     -401.3166687133 steps=  430 RMS= 0.99031E-03 Markov E=    -401.3166341     t=   486130.4
Qu     120205 E=     -388.3417450637 steps=  877 RMS= 0.99909E-03 Markov E=    -401.3166687     t=   486133.4
Qu     120206 E=     -397.5769915479 steps=  466 RMS= 0.96082E-03 Markov E=    -401.3166687     t=   486134.8
Qu     120207 E=     -400.6029987876 steps=  431 RMS= 0.84534E-03 Markov E=    -401.3166687     t=   486136.0
Qu     120208 E=     -389.1156320006 steps=  733 RMS= 0.97719E-03 Markov E=    -400.6029988     t=   486138.5
Qu     120209 E=     -384.8708704357 steps=  697 RMS= 0.89934E-03 Markov E=    -400.6029988     t=   486140.9
Qu     120210 E=     -399.6683586301 steps=  729 RMS= 0.99878E-03 Markov E=    -400.6029988     t=   486143.4
Qu     120211 E=     -398.7632013974 steps=  616 RMS= 0.88521E-03 Markov E=    -399.6683586     t=   486145.4
Qu     120212 E=     -398.7632077795 steps=  443 RMS= 0.86048E-03 Markov E=    -398.7632014     t=   486146.7
Qu     120213 E=     -390.9066623076 steps=  870 RMS= 0.85025E-03 Markov E=    -398.7632078     t=   486149.7
Qu     120214 E=     -392.8861419775 steps=  526 RMS= 0.86330E-03 Markov E=    -398.7632078     t=   486151.3
Qu     120215 E=     -391.4582253222 steps=  635 RMS= 0.98641E-03 Markov E=    -398.7632078     t=   486153.4
Qu     120216 E=     -381.5399548669 steps=  594 RMS= 0.82070E-03 Markov E=    -398.7632078     t=   486155.2
Qu     120217 E=     -400.1757688477 steps=  490 RMS= 0.99547E-03 Markov E=    -398.7632078     t=   486156.7
Qu     120218 E=     -397.3230371193 steps=  352 RMS= 0.96223E-03 Markov E=    -400.1757688     t=   486157.6
Qu     120219 E=     -400.1757788851 steps=  503 RMS= 0.80521E-03 Markov E=    -400.1757688     t=   486159.2
Qu     120220 E=     -375.5105628717 steps=  688 RMS= 0.71984E-03 Markov E=    -400.1757789     t=   486161.2
Qu     120221 E=     -400.1334054759 steps=  725 RMS= 0.71352E-03 Markov E=    -400.1757789     t=   486163.7
Qu     120222 E=     -400.1247507091 steps=  853 RMS= 0.89755E-03 Markov E=    -400.1334055     t=   486166.8
Qu     120223 E=     -400.1153162564 steps=  396 RMS= 0.92426E-03 Markov E=    -400.1247507     t=   486167.9
Qu     120224 E=     -400.1757830013 steps=  552 RMS= 0.97734E-03 Markov E=    -400.1153163     t=   486169.6
Qu     120225 E=     -396.9469953158 steps=  466 RMS= 0.97092E-03 Markov E=    -400.1757830     t=   486171.0
Qu     120226 E=     -400.1335328187 steps=  508 RMS= 0.86242E-03 Markov E=    -400.1757830     t=   486172.5
WARNING - Quench  120227  did not converge
Qu     120227 E=   603076.5665918648 steps=10000 RMS= 0.28377     Markov E=    -400.1335328     t=   486217.2
Qu     120228 E=     -391.2810022001 steps=  665 RMS= 0.92743E-03 Markov E=    -400.1335328     t=   486219.3
WARNING - Quench  120229  did not converge
Qu     120229 E=  1458385.1450667520 steps=10000 RMS=  1.4852     Markov E=    -400.1335328     t=   486263.7
Qu     120230 E=     -400.1757670131 steps=  425 RMS= 0.88435E-03 Markov E=    -400.1335328     t=   486264.9
WARNING - Quench  120231  did not converge
Qu     120231 E=   996474.0484576696 steps=10000 RMS= 0.27231     Markov E=    -400.1757670     t=   486309.7
Qu     120232 E=     -384.8716595603 steps=  685 RMS= 0.95336E-03 Markov E=    -400.1757670     t=   486312.0
Qu     120233 E=     -401.8196044691 steps=  352 RMS= 0.92580E-03 Markov E=    -400.1757670     t=   486312.9
Qu     120234 E=     3285.7745349154 steps=  815 RMS= 0.46346E-03 Markov E=    -401.8196045     t=   486315.8
Qu     120235 E=     -382.2312367473 steps=  782 RMS= 0.96070E-03 Markov E=    -401.8196045     t=   486318.4
Qu     120236 E=     -394.6092248906 steps=  666 RMS= 0.72549E-03 Markov E=    -401.8196045     t=   486320.6
Qu     120237 E=     -401.9950682438 steps=  806 RMS= 0.64024E-03 Markov E=    -401.8196045     t=   486323.4
Qu     120238 E=     -388.6191093439 steps=  584 RMS= 0.94951E-03 Markov E=    -401.9950682     t=   486325.2
WARNING - Quench  120239  did not converge
Qu     120239 E=   558219.8018968449 steps=10000 RMS=  2.6876     Markov E=    -401.9950682     t=   486370.3
Qu     120240 E=     -383.5813045771 steps= 1228 RMS= 0.98122E-03 Markov E=    -401.9950682     t=   486374.8
Qu     120241 E=     3020.8234191952 steps=  895 RMS= 0.95165E-03 Markov E=    -401.9950682     t=   486378.0
Qu     120242 E=     -396.2208239394 steps=  770 RMS= 0.92411E-03 Markov E=    -401.9950682     t=   486380.7
Qu     120243 E=     -399.1753732308 steps=  705 RMS= 0.82681E-03 Markov E=    -401.9950682     t=   486383.0
Qu     120244 E=     -401.8196018548 steps=  390 RMS= 0.87990E-03 Markov E=    -401.9950682     t=   486384.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120245  did not converge
Qu     120245 E=   407183.1754928979 steps= 5676 RMS= 0.18295E-02 Markov E=    -401.9950682     t=   486410.0
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     120246 E=     3279.4297825525 steps=  696 RMS= 0.96135E-03 Markov E=    -401.9950682     t=   486412.3
Qu     120247 E=     -401.8196240264 steps=  869 RMS= 0.95112E-03 Markov E=    -401.9950682     t=   486415.4
Qu     120248 E=     -391.7843827558 steps=  587 RMS= 0.92697E-03 Markov E=    -401.8196240     t=   486417.4
Qu     120249 E=     -393.4069737185 steps=  657 RMS= 0.90941E-03 Markov E=    -401.8196240     t=   486419.6
Qu     120250 E=     -401.8563885244 steps=  415 RMS= 0.98597E-03 Markov E=    -401.8196240     t=   486420.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     120251 E=     -401.8563919531 steps=  481 RMS= 0.96127E-03 Markov E=    -401.8563885     t=   486422.1
Qu     120252 E=     -401.8564111035 steps=  420 RMS= 0.84494E-03 Markov E=    -401.8563920     t=   486423.3
WARNING - Quench  120253  did not converge
Qu     120253 E=  1010551.0391411070 steps=10000 RMS= 0.23564     Markov E=    -401.8564111     t=   486468.5
Qu     120254 E=     -390.9057583423 steps=  716 RMS= 0.90194E-03 Markov E=    -401.8564111     t=   486470.8
Qu     120255 E=     -401.8196102287 steps=  488 RMS= 0.94774E-03 Markov E=    -401.8564111     t=   486472.3
Qu     120256 E=     -366.9909031111 steps=  835 RMS= 0.88344E-03 Markov E=    -401.8196102     t=   486475.2
Qu     120257 E=     -397.8336626223 steps=  903 RMS= 0.92706E-03 Markov E=    -401.8196102     t=   486478.4
Qu     120258 E=     -401.7745972936 steps=  606 RMS= 0.83119E-03 Markov E=    -401.8196102     t=   486480.3
Qu     120259 E=     -388.0667454632 steps=  622 RMS= 0.92012E-03 Markov E=    -401.7745973     t=   486482.3
Qu     120260 E=     -386.8190712334 steps=  492 RMS= 0.84270E-03 Markov E=    -401.7745973     t=   486483.8
Qu     120261 E=     -390.4521767080 steps=  470 RMS= 0.92274E-03 Markov E=    -401.7745973     t=   486485.1
Qu     120262 E=     -381.6628843738 steps=  554 RMS= 0.89055E-03 Markov E=    -401.7745973     t=   486486.8
Qu     120263 E=     -391.9183154753 steps=  745 RMS= 0.89051E-03 Markov E=    -401.7745973     t=   486489.3
Qu     120264 E=     -401.8196201227 steps=  611 RMS= 0.97139E-03 Markov E=    -401.7745973     t=   486491.3
Qu     120265 E=     -395.3402495013 steps=  560 RMS= 0.81887E-03 Markov E=    -401.8196201     t=   486493.0
WARNING - Quench  120266  did not converge
Qu     120266 E=  2152610.0310365280 steps=10000 RMS= 0.39966     Markov E=    -401.8196201     t=   486537.8
Qu     120267 E=     -387.5026145449 steps=  751 RMS= 0.99030E-03 Markov E=    -401.8196201     t=   486540.4
Qu     120268 E=     -389.8444191983 steps=  677 RMS= 0.80334E-03 Markov E=    -401.8196201     t=   486542.6
Qu     120269 E=     -389.6944308940 steps=  680 RMS= 0.86790E-03 Markov E=    -401.8196201     t=   486545.3
WARNING - Quench  120270  did not converge
Qu     120270 E=  1458378.9831290890 steps=10000 RMS= 0.66366E-01 Markov E=    -401.8196201     t=   486601.8
Qu     120271 E=     -401.8196144772 steps=  477 RMS= 0.84390E-03 Markov E=    -401.8196201     t=   486603.4
Qu     120272 E=     -392.8852104745 steps=  621 RMS= 0.94882E-03 Markov E=    -401.8196145     t=   486605.8
Qu     120273 E=     -400.5538951962 steps=  596 RMS= 0.88676E-03 Markov E=    -401.8196145     t=   486608.0
Qu     120274 E=     -397.0295665993 steps= 1121 RMS= 0.98913E-03 Markov E=    -400.5538952     t=   486613.2
Qu     120275 E=     -392.7092408542 steps=  716 RMS= 0.57265E-03 Markov E=    -400.5538952     t=   486616.1
Qu     120276 E=     -369.9572029757 steps=  660 RMS= 0.97153E-03 Markov E=    -400.5538952     t=   486618.7
Qu     120277 E=     -399.5058162152 steps=  491 RMS= 0.88555E-03 Markov E=    -400.5538952     t=   486620.4
WARNING - Quench  120278  did not converge
Qu     120278 E=  1185262.7585686830 steps=10000 RMS=  3.9943     Markov E=    -400.5538952     t=   486676.2
Qu     120279 E=     -391.6282562105 steps=  600 RMS= 0.71128E-03 Markov E=    -400.5538952     t=   486678.5
Qu     120280 E=     -400.5538848810 steps=  605 RMS= 0.84555E-03 Markov E=    -400.5538952     t=   486680.8
Qu     120281 E=     -400.1757688807 steps=  430 RMS= 0.88600E-03 Markov E=    -400.5538849     t=   486682.2
Qu     120282 E=     -400.1223737304 steps=  704 RMS= 0.98495E-03 Markov E=    -400.1757689     t=   486685.1
Qu     120283 E=     -379.4750348227 steps=  867 RMS= 0.64016E-03 Markov E=    -400.1223737     t=   486688.8
Qu     120284 E=     -394.5979759307 steps=  394 RMS= 0.95024E-03 Markov E=    -400.1223737     t=   486690.0
Qu     120285 E=   147645.6462788504 steps= 3613 RMS= 0.90894E-03 Markov E=    -400.1223737     t=   486709.5
Qu     120286 E=     -397.7378851134 steps=  745 RMS= 0.95638E-03 Markov E=    -400.1223737     t=   486712.7
Qu     120287 E=     -391.2807934388 steps=  594 RMS= 0.80507E-03 Markov E=    -400.1223737     t=   486714.9
Qu     120288 E=     -372.1903105176 steps=  846 RMS= 0.98803E-03 Markov E=    -400.1223737     t=   486718.5
Qu     120289 E=     -397.2507215970 steps=  321 RMS= 0.84711E-03 Markov E=    -400.1223737     t=   486719.4
Qu     120290 E=     -392.6861594785 steps=  412 RMS= 0.80213E-03 Markov E=    -400.1223737     t=   486720.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120291  did not converge
Qu     120291 E=     -382.9824012748 steps=  979 RMS= 0.93863     Markov E=    -400.1223737     t=   486725.2
Qu     120292 E=     -389.9424190092 steps=  476 RMS= 0.83009E-03 Markov E=    -400.1223737     t=   486726.8
Qu     120293 E=     -374.4788630864 steps=  797 RMS= 0.67918E-03 Markov E=    -400.1223737     t=   486730.2
Qu     120294 E=     -394.2983125587 steps=  708 RMS= 0.98165E-03 Markov E=    -400.1223737     t=   486733.0
Qu     120295 E=     -400.1223835637 steps=  417 RMS= 0.94682E-03 Markov E=    -400.1223737     t=   486734.3
Qu     120296 E=     -387.7041663292 steps=  760 RMS= 0.91787E-03 Markov E=    -400.1223836     t=   486737.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120297  did not converge
Qu     120297 E=   554609.2223439667 steps=  324 RMS=  34.176     Markov E=    -400.1223836     t=   486739.2
LYS  12 in SEG  1 has failed the amide bond check with angle82.256 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     120298 E=     -400.1223885159 steps=  545 RMS= 0.87150E-03 Markov E=    -400.1223836     t=   486741.2
Qu     120299 E=     -400.1223745712 steps=  411 RMS= 0.98256E-03 Markov E=    -400.1223885     t=   486742.5
Qu     120300 E=     -400.1223638692 steps=  353 RMS= 0.94169E-03 Markov E=    -400.1223746     t=   486743.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     120301 E=     -400.1439825343 steps=  598 RMS= 0.80667E-03 Markov E=    -400.1223639     t=   486745.8
Qu     120302 E=     -400.1757851251 steps=  523 RMS= 0.95179E-03 Markov E=    -400.1439825     t=   486747.7
Qu     120303 E=     -397.8754896679 steps=  381 RMS= 0.94961E-03 Markov E=    -400.1757851     t=   486748.8
Qu     120304 E=     -387.3300635844 steps=  722 RMS= 0.76252E-03 Markov E=    -400.1757851     t=   486751.7
Qu     120305 E=     -391.7282918535 steps=  443 RMS= 0.88472E-03 Markov E=    -400.1757851     t=   486753.1
Qu     120306 E=     -379.2100420968 steps=  886 RMS= 0.84350E-03 Markov E=    -400.1757851     t=   486757.0
Qu     120307 E=     -400.1765211637 steps=  444 RMS= 0.95710E-03 Markov E=    -400.1757851     t=   486758.4
Qu     120308 E=     -401.8195969492 steps=  346 RMS= 0.81872E-03 Markov E=    -400.1765212     t=   486759.4
Qu     120309 E=     -401.8195947635 steps=  381 RMS= 0.91408E-03 Markov E=    -401.8195969     t=   486760.5
Qu     120310 E=     -390.2765053041 steps=  530 RMS= 0.96420E-03 Markov E=    -401.8195948     t=   486762.4
Qu     120311 E=     -401.8564139515 steps=  471 RMS= 0.94842E-03 Markov E=    -401.8195948     t=   486764.0
Qu     120312 E=     -401.8564014544 steps=  576 RMS= 0.99093E-03 Markov E=    -401.8564140     t=   486766.2
Qu     120313 E=     3319.5502942602 steps= 1005 RMS= 0.90334E-03 Markov E=    -401.8564015     t=   486770.7
Qu     120314 E=     -400.0173991232 steps=  531 RMS= 0.90125E-03 Markov E=    -401.8564015     t=   486772.6
Qu     120315 E=     -394.7326645985 steps=  753 RMS= 0.94357E-03 Markov E=    -401.8564015     t=   486775.8
Qu     120316 E=     -387.5657017543 steps=  841 RMS= 0.99057E-03 Markov E=    -401.8564015     t=   486779.4
Qu     120317 E=     -385.5470587717 steps=  631 RMS= 0.90690E-03 Markov E=    -401.8564015     t=   486781.8
Qu     120318 E=     -401.8564105241 steps=  364 RMS= 0.89670E-03 Markov E=    -401.8564015     t=   486782.9
Qu     120319 E=     -391.2514230527 steps=  687 RMS= 0.96728E-03 Markov E=    -401.8564105     t=   486785.7
Qu     120320 E=     -401.8564017037 steps=  354 RMS= 0.83803E-03 Markov E=    -401.8564105     t=   486786.7
Qu     120321 E=     -391.7207260821 steps=  650 RMS= 0.98369E-03 Markov E=    -401.8564017     t=   486789.3
Qu     120322 E=     -401.8563948101 steps=  489 RMS= 0.88148E-03 Markov E=    -401.8564017     t=   486791.0
Qu     120323 E=     -399.5103494513 steps=  492 RMS= 0.99040E-03 Markov E=    -401.8563948     t=   486792.7
Qu     120324 E=     -390.2764975670 steps=  459 RMS= 0.91290E-03 Markov E=    -401.8563948     t=   486794.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120325  did not converge
Qu     120325 E=  1024547.3292124680 steps= 6701 RMS= 0.16908E-01 Markov E=    -401.8563948     t=   486831.6
WARNING - Quench  120326  did not converge
Qu     120326 E=  1050215.4572733280 steps=10000 RMS=  3.2028     Markov E=    -401.8563948     t=   486887.0
Qu     120327 E=     -383.6698944663 steps=  671 RMS= 0.88623E-03 Markov E=    -401.8563948     t=   486889.7
Qu     120328 E=     -397.8755330995 steps=  433 RMS= 0.74560E-03 Markov E=    -401.8563948     t=   486891.1
WARNING - Quench  120329  did not converge
Qu     120329 E=   388845.1807122456 steps=10000 RMS= 0.12922E-01 Markov E=    -401.8563948     t=   486947.5
Qu     120330 E=     -399.7562845040 steps=  363 RMS= 0.79143E-03 Markov E=    -401.8563948     t=   486948.7
Qu     120331 E=     -391.0023837874 steps=  554 RMS= 0.91973E-03 Markov E=    -399.7562845     t=   486950.6
Qu     120332 E=     -390.2996717855 steps=  965 RMS= 0.73812E-03 Markov E=    -399.7562845     t=   486954.8
Qu     120333 E=     -381.5506618200 steps=  743 RMS= 0.81653E-03 Markov E=    -399.7562845     t=   486957.9
Qu     120334 E=     -397.2021959741 steps=  443 RMS= 0.98830E-03 Markov E=    -399.7562845     t=   486959.3
Qu     120335 E=     -399.5103405936 steps=  468 RMS= 0.90619E-03 Markov E=    -399.7562845     t=   486960.9
Qu     120336 E=     -393.5414283122 steps=  478 RMS= 0.95429E-03 Markov E=    -399.5103406     t=   486962.4
Qu     120337 E=     -387.0475813988 steps=  473 RMS= 0.90859E-03 Markov E=    -399.5103406     t=   486964.0
Qu     120338 E=     -399.5103233271 steps=  374 RMS= 0.97681E-03 Markov E=    -399.5103406     t=   486965.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120339  did not converge
Qu     120339 E=   406649.2498718429 steps= 6082 RMS= 0.33114E-02 Markov E=    -399.5103233     t=   486999.2
Qu     120340 E=     -372.4877034886 steps=  952 RMS= 0.86493E-03 Markov E=    -399.5103233     t=   487003.4
Qu     120341 E=     -401.3147014691 steps=  458 RMS= 0.96747E-03 Markov E=    -399.5103233     t=   487004.9
Qu     120342 E=     -398.0005535588 steps=  506 RMS= 0.87812E-03 Markov E=    -401.3147015     t=   487006.6
Qu     120343 E=     -389.5672717615 steps=  469 RMS= 0.92993E-03 Markov E=    -401.3147015     t=   487008.2
Qu     120344 E=     -369.0406638157 steps=  608 RMS= 0.77433E-03 Markov E=    -401.3147015     t=   487010.5
Qu     120345 E=     -389.4725052054 steps=  698 RMS= 0.78633E-03 Markov E=    -401.3147015     t=   487013.3
WARNING - Quench  120346  did not converge
Qu     120346 E=  1498664.7389633070 steps=10000 RMS= 0.43831     Markov E=    -401.3147015     t=   487068.6
Qu     120347 E=     -393.4008823041 steps=  670 RMS= 0.87732E-03 Markov E=    -401.3147015     t=   487071.3
Qu     120348 E=     -378.8527454760 steps=  529 RMS= 0.99545E-03 Markov E=    -401.3147015     t=   487073.2
Qu     120349 E=     -401.3126315987 steps=  594 RMS= 0.97136E-03 Markov E=    -401.3147015     t=   487075.4
Qu     120350 E=     -399.5103423786 steps=  420 RMS= 0.94531E-03 Markov E=    -401.3126316     t=   487076.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     120351 E=     -391.5835750661 steps=  778 RMS= 0.95942E-03 Markov E=    -401.3126316     t=   487080.0
Qu     120352 E=     -386.7662239086 steps=  616 RMS= 0.90693E-03 Markov E=    -401.3126316     t=   487082.3
Qu     120353 E=     -388.3530490293 steps=  647 RMS= 0.98140E-03 Markov E=    -401.3126316     t=   487084.9
Qu     120354 E=     -377.3355459154 steps=  767 RMS= 0.98029E-03 Markov E=    -401.3126316     t=   487088.1
Qu     120355 E=     -401.3166504367 steps=  451 RMS= 0.87206E-03 Markov E=    -401.3126316     t=   487089.6
Qu     120356 E=     -392.5311324475 steps=  655 RMS= 0.86007E-03 Markov E=    -401.3166504     t=   487092.1
Qu     120357 E=     -399.7562817304 steps=  424 RMS= 0.89391E-03 Markov E=    -401.3166504     t=   487093.4
Qu     120358 E=     -392.1310505860 steps=  831 RMS= 0.72166E-03 Markov E=    -401.3166504     t=   487097.0
Qu     120359 E=     -400.6029920564 steps=  389 RMS= 0.94947E-03 Markov E=    -401.3166504     t=   487098.1
Qu     120360 E=     -369.9209681004 steps=  856 RMS= 0.94416E-03 Markov E=    -400.6029921     t=   487101.8
Qu     120361 E=     -391.8498383618 steps=  728 RMS= 0.97958E-03 Markov E=    -400.6029921     t=   487104.6
Qu     120362 E=     -386.0979424710 steps=  825 RMS= 0.87481E-03 Markov E=    -400.6029921     t=   487108.2
Qu     120363 E=     -401.3166499014 steps=  410 RMS= 0.93090E-03 Markov E=    -400.6029921     t=   487109.5
Qu     120364 E=     6642.6092472083 steps=  843 RMS= 0.77713E-03 Markov E=    -401.3166499     t=   487112.9
Qu     120365 E=     -395.1938361166 steps=  457 RMS= 0.98645E-03 Markov E=    -401.3166499     t=   487114.4
Qu     120366 E=     -386.7661410465 steps=  763 RMS= 0.91805E-03 Markov E=    -401.3166499     t=   487117.5
Qu     120367 E=     -401.3166739661 steps=  453 RMS= 0.93226E-03 Markov E=    -401.3166499     t=   487119.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120368  did not converge
Qu     120368 E=  1064220.9663798430 steps= 5169 RMS= 0.77673E-02 Markov E=    -401.3166740     t=   487147.5
Qu     120369 E=     -401.3166559319 steps=  344 RMS= 0.75936E-03 Markov E=    -401.3166740     t=   487148.5
Qu     120370 E=     -395.8318940660 steps=  645 RMS= 0.89207E-03 Markov E=    -401.3166559     t=   487151.0
Qu     120371 E=     -386.3299360367 steps=  465 RMS= 0.97957E-03 Markov E=    -401.3166559     t=   487152.5
Qu     120372 E=     -390.1007704999 steps=  522 RMS= 0.92166E-03 Markov E=    -401.3166559     t=   487154.3
Qu     120373 E=     -402.3818624253 steps=  352 RMS= 0.87769E-03 Markov E=    -401.3166559     t=   487155.3
Qu     120374 E=     -400.1248003415 steps=  386 RMS= 0.88374E-03 Markov E=    -402.3818624     t=   487156.5
Qu     120375 E=     2088.2567140399 steps=  623 RMS= 0.96138E-03 Markov E=    -402.3818624     t=   487158.9
Qu     120376 E=     -402.3818723826 steps=  373 RMS= 0.91188E-03 Markov E=    -402.3818624     t=   487160.0
Qu     120377 E=     -402.3818829362 steps=  363 RMS= 0.69839E-03 Markov E=    -402.3818724     t=   487161.0
Qu     120378 E=     -402.3818775956 steps=  370 RMS= 0.94052E-03 Markov E=    -402.3818829     t=   487162.1
Qu     120379 E=     -402.3818700722 steps=  441 RMS= 0.99287E-03 Markov E=    -402.3818776     t=   487163.5
Qu     120380 E=     -401.7733511782 steps=  501 RMS= 0.87768E-03 Markov E=    -402.3818701     t=   487165.2
Qu     120381 E=     -401.6802802263 steps=  328 RMS= 0.90207E-03 Markov E=    -401.7733512     t=   487166.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120382  did not converge
Qu     120382 E=   560235.0791526516 steps= 5628 RMS= 0.70666E-02 Markov E=    -401.6802802     t=   487197.6
Qu     120383 E=     -376.2856947345 steps= 1002 RMS= 0.94212E-03 Markov E=    -401.6802802     t=   487202.1
Qu     120384 E=     -398.7247027972 steps=  423 RMS= 0.97625E-03 Markov E=    -401.6802802     t=   487203.4
Qu     120385 E=     -398.7503869852 steps=  378 RMS= 0.92393E-03 Markov E=    -401.6802802     t=   487204.5
Qu     120386 E=     -386.1241888529 steps=  846 RMS= 0.94375E-03 Markov E=    -401.6802802     t=   487208.0
Qu     120387 E=     -392.3165128079 steps=  595 RMS= 0.61007E-03 Markov E=    -401.6802802     t=   487210.2
Qu     120388 E=     -401.6802881113 steps=  412 RMS= 0.94499E-03 Markov E=    -401.6802802     t=   487211.5
Qu     120389 E=     -391.5956542976 steps=  721 RMS= 0.72363E-03 Markov E=    -401.6802881     t=   487214.4
Qu     120390 E=     -401.6802885548 steps=  318 RMS= 0.86240E-03 Markov E=    -401.6802881     t=   487215.3
Qu     120391 E=     -378.2925266451 steps=  558 RMS= 0.95984E-03 Markov E=    -401.6802886     t=   487217.3
Qu     120392 E=     -400.1248592996 steps=  465 RMS= 0.84668E-03 Markov E=    -401.6802886     t=   487218.8
Qu     120393 E=     -393.0024786498 steps=  847 RMS= 0.99975E-03 Markov E=    -401.6802886     t=   487222.4
Qu     120394 E=     -385.5938398322 steps=  717 RMS= 0.96757E-03 Markov E=    -401.6802886     t=   487225.1
Qu     120395 E=     -400.8884700603 steps=  447 RMS= 0.92346E-03 Markov E=    -401.6802886     t=   487226.6
Qu     120396 E=     -401.4917396654 steps=  404 RMS= 0.88989E-03 Markov E=    -400.8884701     t=   487227.8
Qu     120397 E=     -401.1370262489 steps=  612 RMS= 0.87793E-03 Markov E=    -401.4917397     t=   487230.2
Qu     120398 E=     -389.8812536042 steps=  754 RMS= 0.69693E-03 Markov E=    -401.1370262     t=   487233.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120399  did not converge
Qu     120399 E=  1752601.0019178800 steps= 5913 RMS= 0.13632E-01 Markov E=    -401.1370262     t=   487266.4
Qu     120400 E=     -401.1158504207 steps=  389 RMS= 0.70013E-03 Markov E=    -401.1370262     t=   487267.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     120401 E=     -382.5092434224 steps=  763 RMS= 0.93860E-03 Markov E=    -401.1158504     t=   487270.6
Qu     120402 E=     -395.6597766420 steps=  385 RMS= 0.95523E-03 Markov E=    -401.1158504     t=   487271.7
Qu     120403 E=     -385.2282696898 steps= 1103 RMS= 0.94144E-03 Markov E=    -401.1158504     t=   487276.8
Qu     120404 E=     -392.8517406231 steps=  560 RMS= 0.81938E-03 Markov E=    -401.1158504     t=   487278.8
Qu     120405 E=   149666.7499717379 steps= 3594 RMS= 0.74890E-03 Markov E=    -401.1158504     t=   487297.9
Qu     120406 E=     -380.5804441742 steps=  849 RMS= 0.78030E-03 Markov E=    -401.1158504     t=   487301.4
Qu     120407 E=     -394.1813208481 steps=  508 RMS= 0.77157E-03 Markov E=    -401.1158504     t=   487303.1
WARNING - Quench  120408  did not converge
Qu     120408 E=  1032274.1475912560 steps=10000 RMS= 0.13800     Markov E=    -401.1158504     t=   487358.2
Qu     120409 E=     -388.8508466642 steps=  504 RMS= 0.83080E-03 Markov E=    -401.1158504     t=   487359.9
Qu     120410 E=     -395.1203354645 steps=  722 RMS= 0.95381E-03 Markov E=    -401.1158504     t=   487362.8
Qu     120411 E=     -400.4167010412 steps=  398 RMS= 0.92647E-03 Markov E=    -401.1158504     t=   487364.0
Qu     120412 E=     -390.9195539854 steps=  557 RMS= 0.88774E-03 Markov E=    -401.1158504     t=   487366.0
Qu     120413 E=     -385.8601230392 steps=  754 RMS= 0.85897E-03 Markov E=    -401.1158504     t=   487369.1
Qu     120414 E=   147695.5652714365 steps= 4805 RMS= 0.91345E-03 Markov E=    -401.1158504     t=   487395.2
Qu     120415 E=     -385.6075817176 steps=  809 RMS= 0.97744E-03 Markov E=    -401.1158504     t=   487398.7
Qu     120416 E=     -393.6999929688 steps=  428 RMS= 0.83545E-03 Markov E=    -401.1158504     t=   487400.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120417  did not converge
Qu     120417 E=   560242.4513698571 steps= 6448 RMS= 0.65511E-02 Markov E=    -401.1158504     t=   487435.8
WARNING - Quench  120418  did not converge
Qu     120418 E=  1661044.5323458170 steps=10000 RMS= 0.42614E-01 Markov E=    -401.1158504     t=   487491.4
WARNING - Quench  120419  did not converge
Qu     120419 E=   602380.0190461092 steps=10000 RMS= 0.22909E-01 Markov E=    -401.1158504     t=   487547.5
Qu     120420 E=     -391.4183736931 steps=  589 RMS= 0.95178E-03 Markov E=    -401.1158504     t=   487549.7
Qu     120421 E=     -391.1855421299 steps=  507 RMS= 0.95605E-03 Markov E=    -401.1158504     t=   487551.5
Qu     120422 E=     -395.2816423101 steps=  498 RMS= 0.83882E-03 Markov E=    -401.1158504     t=   487553.2
Qu     120423 E=     -401.4917371660 steps=  399 RMS= 0.82699E-03 Markov E=    -401.1158504     t=   487554.4
Qu     120424 E=     -390.6996598090 steps=  536 RMS= 0.89245E-03 Markov E=    -401.4917372     t=   487556.3
Qu     120425 E=     -392.5636291150 steps=  835 RMS= 0.88108E-03 Markov E=    -401.4917372     t=   487560.0
Qu     120426 E=     -400.8884545264 steps=  345 RMS= 0.96689E-03 Markov E=    -401.4917372     t=   487560.9
Qu     120427 E=     -387.0093109729 steps=  614 RMS= 0.68524E-03 Markov E=    -400.8884545     t=   487563.3
Qu     120428 E=     -400.8884559110 steps=  560 RMS= 0.97988E-03 Markov E=    -400.8884545     t=   487565.4
Qu     120429 E=     -399.7773789557 steps=  734 RMS= 0.95539E-03 Markov E=    -400.8884559     t=   487568.3
Qu     120430 E=     -374.4053602678 steps=  850 RMS= 0.96012E-03 Markov E=    -400.8884559     t=   487572.0
Qu     120431 E=     -395.2277482959 steps=  506 RMS= 0.84741E-03 Markov E=    -400.8884559     t=   487573.8
Qu     120432 E=     3316.2272134160 steps= 1008 RMS= 0.83051E-03 Markov E=    -400.8884559     t=   487578.3
Qu     120433 E=     -402.5382096416 steps=  458 RMS= 0.97600E-03 Markov E=    -400.8884559     t=   487579.8
Qu     120434 E=     -390.1906000256 steps=  426 RMS= 0.90596E-03 Markov E=    -402.5382096     t=   487581.1
Qu     120435 E=     -390.3973230488 steps=  721 RMS= 0.92214E-03 Markov E=    -402.5382096     t=   487584.1
Qu     120436 E=     -387.7952223831 steps=  651 RMS= 0.72513E-03 Markov E=    -402.5382096     t=   487586.7
Qu     120437 E=     -394.4898307067 steps=  452 RMS= 0.97955E-03 Markov E=    -402.5382096     t=   487588.1
Qu     120438 E=     -402.4578356111 steps=  330 RMS= 0.77990E-03 Markov E=    -402.5382096     t=   487589.1
Qu     120439 E=     -403.5630306347 steps=  410 RMS= 0.91980E-03 Markov E=    -402.4578356     t=   487590.3
Qu     120440 E=     -390.2421181107 steps=  546 RMS= 0.85846E-03 Markov E=    -403.5630306     t=   487592.3
Qu     120441 E=     -399.8071784305 steps=  571 RMS= 0.65781E-03 Markov E=    -403.5630306     t=   487594.4
Qu     120442 E=     -391.1604112340 steps=  537 RMS= 0.54448E-03 Markov E=    -403.5630306     t=   487596.3
Qu     120443 E=     -402.8456857327 steps=  364 RMS= 0.91957E-03 Markov E=    -403.5630306     t=   487597.4
WARNING - Quench  120444  did not converge
Qu     120444 E=  1661041.7080794160 steps=10000 RMS=  1.9108     Markov E=    -402.8456857     t=   487653.8
Qu     120445 E=     -399.0923844023 steps=  403 RMS= 0.89758E-03 Markov E=    -402.8456857     t=   487655.0
Qu     120446 E=     -402.4578610089 steps=  461 RMS= 0.96263E-03 Markov E=    -402.8456857     t=   487656.5
Qu     120447 E=     -389.1849719989 steps=  612 RMS= 0.77379E-03 Markov E=    -402.8456857     t=   487658.9
Qu     120448 E=     -394.8543811520 steps=  509 RMS= 0.92171E-03 Markov E=    -402.8456857     t=   487660.7
Qu     120449 E=     -388.7609637237 steps=  578 RMS= 0.89719E-03 Markov E=    -402.8456857     t=   487662.8
Qu     120450 E=     3278.1145661330 steps=  724 RMS= 0.90563E-03 Markov E=    -402.8456857     t=   487665.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     120451 E=     -397.4234649607 steps=  773 RMS= 0.88687E-03 Markov E=    -402.8456857     t=   487668.9
Qu     120452 E=     -402.4578705310 steps=  496 RMS= 0.96841E-03 Markov E=    -402.8456857     t=   487670.7
Qu     120453 E=     -402.4606279189 steps=  551 RMS= 0.96479E-03 Markov E=    -402.4578705     t=   487672.6
Qu     120454 E=     -386.1964648271 steps=  923 RMS= 0.86263E-03 Markov E=    -402.4606279     t=   487676.5
Qu     120455 E=     -390.4045306411 steps=  720 RMS= 0.87707E-03 Markov E=    -402.4606279     t=   487679.5
Qu     120456 E=     -397.3711846671 steps=  417 RMS= 0.70515E-03 Markov E=    -402.4606279     t=   487680.8
Qu     120457 E=     -379.0083623456 steps=  771 RMS= 0.96451E-03 Markov E=    -402.4606279     t=   487683.9
Qu     120458 E=     -392.3355561526 steps=  691 RMS= 0.97797E-03 Markov E=    -402.4606279     t=   487686.6
Qu     120459 E=     -395.7234066802 steps=  487 RMS= 0.88865E-03 Markov E=    -402.4606279     t=   487688.3
Qu     120460 E=     -384.2712263360 steps=  727 RMS= 0.97913E-03 Markov E=    -402.4606279     t=   487691.2
Qu     120461 E=     -403.3674856408 steps=  733 RMS= 0.97577E-03 Markov E=    -402.4606279     t=   487694.2
Qu     120462 E=     -388.0669690111 steps=  666 RMS= 0.96304E-03 Markov E=    -403.3674856     t=   487696.7
Qu     120463 E=     -389.4362216409 steps=  578 RMS= 0.99688E-03 Markov E=    -403.3674856     t=   487698.8
Qu     120464 E=     -403.2103999702 steps=  377 RMS= 0.98440E-03 Markov E=    -403.3674856     t=   487699.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120465  did not converge
Qu     120465 E=   404322.5426555296 steps= 9277 RMS= 0.37023E-02 Markov E=    -403.2104000     t=   487751.3
Qu     120466 E=     -401.3648209886 steps=  400 RMS= 0.99995E-03 Markov E=    -403.2104000     t=   487752.6
Qu     120467 E=     -389.8577547350 steps= 1169 RMS= 0.93540E-03 Markov E=    -403.2104000     t=   487757.9
Qu     120468 E=     -395.6567400881 steps=  515 RMS= 0.74391E-03 Markov E=    -403.2104000     t=   487759.7
Qu     120469 E=     -401.4070774709 steps=  405 RMS= 0.95007E-03 Markov E=    -403.2104000     t=   487760.9
Qu     120470 E=     -402.5501685690 steps=  597 RMS= 0.87490E-03 Markov E=    -403.2104000     t=   487763.2
Qu     120471 E=     -388.9097206310 steps=  605 RMS= 0.96086E-03 Markov E=    -402.5501686     t=   487765.6
Qu     120472 E=     -402.5501547193 steps=  379 RMS= 0.89292E-03 Markov E=    -402.5501686     t=   487766.7
Qu     120473 E=     -391.1743076642 steps=  540 RMS= 0.93349E-03 Markov E=    -402.5501547     t=   487768.6
Qu     120474 E=     -402.9865024782 steps=  366 RMS= 0.81317E-03 Markov E=    -402.5501547     t=   487769.7
Qu     120475 E=     -401.9825122446 steps=  370 RMS= 0.79655E-03 Markov E=    -402.9865025     t=   487770.8
Qu     120476 E=     -399.6252089449 steps=  492 RMS= 0.87356E-03 Markov E=    -401.9825122     t=   487772.5
Qu     120477 E=     -400.3704152983 steps=  421 RMS= 0.93963E-03 Markov E=    -401.9825122     t=   487773.8
Qu     120478 E=     -392.0389206463 steps=  668 RMS= 0.65602E-03 Markov E=    -401.9825122     t=   487776.5
Qu     120479 E=     -391.2048964317 steps=  818 RMS= 0.89947E-03 Markov E=    -401.9825122     t=   487779.9
Qu     120480 E=     -404.4675886075 steps=  365 RMS= 0.91442E-03 Markov E=    -401.9825122     t=   487780.9
Qu     120481 E=     -393.4694042956 steps=  517 RMS= 0.82005E-03 Markov E=    -404.4675886     t=   487782.7
Qu     120482 E=     -404.4674931908 steps=  500 RMS= 0.96930E-03 Markov E=    -404.4675886     t=   487784.5
Qu     120483 E=     -384.7895780794 steps=  725 RMS= 0.97998E-03 Markov E=    -404.4674932     t=   487787.5
Qu     120484 E=     -394.3984839859 steps=  433 RMS= 0.87683E-03 Markov E=    -404.4674932     t=   487788.9
Qu     120485 E=     -404.4692697280 steps=  800 RMS= 0.95726E-03 Markov E=    -404.4674932     t=   487792.3
Qu     120486 E=     -400.4007770811 steps=  434 RMS= 0.91451E-03 Markov E=    -404.4692697     t=   487793.6
Qu     120487 E=     -393.6125399155 steps=  657 RMS= 0.74796E-03 Markov E=    -404.4692697     t=   487796.2
Qu     120488 E=     -396.0535585633 steps=  632 RMS= 0.93480E-03 Markov E=    -404.4692697     t=   487798.7
Qu     120489 E=     -404.4675842576 steps=  345 RMS= 0.91212E-03 Markov E=    -404.4692697     t=   487799.6
Qu     120490 E=     -397.7015344782 steps=  369 RMS= 0.99245E-03 Markov E=    -404.4675843     t=   487800.7
Qu     120491 E=     -404.4675901477 steps=  376 RMS= 0.94769E-03 Markov E=    -404.4675843     t=   487801.8
Qu     120492 E=     -400.3845069481 steps=  414 RMS= 0.88610E-03 Markov E=    -404.4675901     t=   487803.1
Qu     120493 E=     -389.2256810627 steps=  989 RMS= 0.94635E-03 Markov E=    -404.4675901     t=   487807.4
Qu     120494 E=     -403.0138846565 steps=  620 RMS= 0.80352E-03 Markov E=    -404.4675901     t=   487809.8
Qu     120495 E=     -393.5090648021 steps=  464 RMS= 0.88950E-03 Markov E=    -404.4675901     t=   487811.4
Qu     120496 E=     -396.6821703615 steps=  636 RMS= 0.88563E-03 Markov E=    -404.4675901     t=   487813.8
Qu     120497 E=     -402.7993794341 steps=  370 RMS= 0.97824E-03 Markov E=    -404.4675901     t=   487814.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120498  did not converge
Qu     120498 E=   560248.4036316519 steps= 7337 RMS= 0.33604E-02 Markov E=    -402.7993794     t=   487856.3
Qu     120499 E=     -392.6490173053 steps=  423 RMS= 0.87989E-03 Markov E=    -402.7993794     t=   487857.7
Qu     120500 E=     -395.5750250479 steps=  807 RMS= 0.97151E-03 Markov E=    -402.7993794     t=   487861.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     120501 E=     -402.7993718741 steps=  359 RMS= 0.85007E-03 Markov E=    -402.7993794     t=   487862.2
Qu     120502 E=     -395.1801616956 steps=  813 RMS= 0.99611E-03 Markov E=    -402.7993719     t=   487865.5
Qu     120503 E=     -387.6054304795 steps=  703 RMS= 0.67860E-03 Markov E=    -402.7993719     t=   487868.3
Qu     120504 E=     -394.4845953601 steps=  698 RMS= 0.96028E-03 Markov E=    -402.7993719     t=   487871.1
Qu     120505 E=     -402.7993827783 steps=  406 RMS= 0.94584E-03 Markov E=    -402.7993719     t=   487872.4
Qu     120506 E=     -404.4675414801 steps=  531 RMS= 0.84265E-03 Markov E=    -402.7993828     t=   487874.3
Qu     120507 E=     -404.4675839798 steps=  365 RMS= 0.90228E-03 Markov E=    -404.4675415     t=   487875.4
Qu     120508 E=     -403.0139669074 steps=  482 RMS= 0.89592E-03 Markov E=    -404.4675840     t=   487877.0
Qu     120509 E=     -403.0139623662 steps=  425 RMS= 0.97204E-03 Markov E=    -403.0139669     t=   487878.3
Qu     120510 E=     -403.0139281103 steps=  396 RMS= 0.90820E-03 Markov E=    -403.0139624     t=   487879.5
Qu     120511 E=     -401.4801632664 steps=  438 RMS= 0.88907E-03 Markov E=    -403.0139281     t=   487880.9
Qu     120512 E=     -394.1212589275 steps=  514 RMS= 0.98705E-03 Markov E=    -401.4801633     t=   487882.7
Qu     120513 E=     -377.6545460643 steps=  740 RMS= 0.79305E-03 Markov E=    -401.4801633     t=   487885.5
Qu     120514 E=     -401.4803180229 steps=  669 RMS= 0.94263E-03 Markov E=    -401.4801633     t=   487888.2
Qu     120515 E=     -388.6842132055 steps=  770 RMS= 0.85740E-03 Markov E=    -401.4803180     t=   487891.3
Qu     120516 E=     -391.2689468066 steps=  670 RMS= 0.99119E-03 Markov E=    -401.4803180     t=   487893.9
Qu     120517 E=     -400.5701952336 steps=  335 RMS= 0.88028E-03 Markov E=    -401.4803180     t=   487894.8
Qu     120518 E=     -400.5788151828 steps=  920 RMS= 0.92289E-03 Markov E=    -400.5701952     t=   487898.9
Qu     120519 E=     -369.8202783434 steps=  839 RMS= 0.64934E-03 Markov E=    -400.5788152     t=   487902.4
Qu     120520 E=     -402.6165568669 steps=  743 RMS= 0.94609E-03 Markov E=    -400.5788152     t=   487905.5
Qu     120521 E=     -402.8816751889 steps=  360 RMS= 0.91818E-03 Markov E=    -402.6165569     t=   487906.5
Qu     120522 E=     -395.1554624848 steps=  723 RMS= 0.78975E-03 Markov E=    -402.8816752     t=   487909.5
Qu     120523 E=     -397.5169304695 steps=  422 RMS= 0.85164E-03 Markov E=    -402.8816752     t=   487910.8
Qu     120524 E=     -386.0760904652 steps=  428 RMS= 0.99762E-03 Markov E=    -402.8816752     t=   487912.1
Qu     120525 E=     -402.8816675319 steps=  325 RMS= 0.83288E-03 Markov E=    -402.8816752     t=   487913.0
Qu     120526 E=     -399.3972949798 steps=  614 RMS= 0.86652E-03 Markov E=    -402.8816675     t=   487915.3
Qu     120527 E=     -402.8816746561 steps=  550 RMS= 0.88851E-03 Markov E=    -402.8816675     t=   487917.4
Qu     120528 E=     -397.8707966976 steps=  425 RMS= 0.98234E-03 Markov E=    -402.8816747     t=   487918.7
Qu     120529 E=     -402.8816730127 steps=  356 RMS= 0.96458E-03 Markov E=    -402.8816747     t=   487919.8
Qu     120530 E=     -400.3744927165 steps=  467 RMS= 0.87424E-03 Markov E=    -402.8816730     t=   487921.3
Qu     120531 E=     -402.8816725715 steps=  425 RMS= 0.86626E-03 Markov E=    -402.8816730     t=   487922.6
Qu     120532 E=     -392.4416085581 steps=  425 RMS= 0.99230E-03 Markov E=    -402.8816726     t=   487923.9
Qu     120533 E=     3271.1900939559 steps=  576 RMS= 0.81035E-03 Markov E=    -402.8816726     t=   487926.0
Qu     120534 E=     -398.0447376608 steps=  446 RMS= 0.97005E-03 Markov E=    -402.8816726     t=   487927.5
Qu     120535 E=     -400.3744894130 steps=  411 RMS= 0.92601E-03 Markov E=    -402.8816726     t=   487928.8
Qu     120536 E=     -395.8470286096 steps=  603 RMS= 0.92612E-03 Markov E=    -400.3744894     t=   487931.0
Qu     120537 E=     -402.8816681562 steps=  368 RMS= 0.95138E-03 Markov E=    -400.3744894     t=   487932.1
Qu     120538 E=     -402.8816677316 steps=  442 RMS= 0.74572E-03 Markov E=    -402.8816682     t=   487933.5
Qu     120539 E=     -396.8763474556 steps=  355 RMS= 0.77006E-03 Markov E=    -402.8816677     t=   487934.5
Qu     120540 E=     -399.5257545499 steps=  597 RMS= 0.84065E-03 Markov E=    -402.8816677     t=   487936.8
Qu     120541 E=     -392.4416160977 steps=  511 RMS= 0.92015E-03 Markov E=    -402.8816677     t=   487938.5
Qu     120542 E=     -397.3160322209 steps=  522 RMS= 0.98040E-03 Markov E=    -402.8816677     t=   487940.3
Qu     120543 E=     -402.8816749374 steps=  346 RMS= 0.80266E-03 Markov E=    -402.8816677     t=   487941.3
Qu     120544 E=     -400.5756702134 steps=  747 RMS= 0.71641E-03 Markov E=    -402.8816749     t=   487944.5
Qu     120545 E=     -390.3092226115 steps=  566 RMS= 0.92799E-03 Markov E=    -402.8816749     t=   487946.5
Qu     120546 E=     -402.3015082351 steps=  411 RMS= 0.97686E-03 Markov E=    -402.8816749     t=   487947.8
Qu     120547 E=     2782.9672576617 steps=  736 RMS= 0.93552E-03 Markov E=    -402.8816749     t=   487950.9
Qu     120548 E=     -400.5756702033 steps=  501 RMS= 0.81729E-03 Markov E=    -402.8816749     t=   487952.6
Qu     120549 E=     -393.9404729849 steps=  399 RMS= 0.98409E-03 Markov E=    -402.8816749     t=   487953.8
Qu     120550 E=     -392.9005615318 steps=  585 RMS= 0.96529E-03 Markov E=    -402.8816749     t=   487956.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     120551 E=     -402.8816694145 steps=  369 RMS= 0.99844E-03 Markov E=    -402.8816749     t=   487957.0
Qu     120552 E=     -402.8816716260 steps=  444 RMS= 0.86419E-03 Markov E=    -402.8816694     t=   487958.5
Qu     120553 E=     -402.3015100476 steps=  520 RMS= 0.82156E-03 Markov E=    -402.8816716     t=   487960.3
Qu     120554 E=     -383.9756797423 steps=  838 RMS= 0.85610E-03 Markov E=    -402.8816716     t=   487963.7
Qu     120555 E=     -396.3858838660 steps=  518 RMS= 0.94861E-03 Markov E=    -402.8816716     t=   487965.5
Qu     120556 E=     -394.3291508503 steps=  562 RMS= 0.87970E-03 Markov E=    -402.8816716     t=   487967.6
Qu     120557 E=     -399.9212333768 steps=  348 RMS= 0.99430E-03 Markov E=    -402.8816716     t=   487968.6
Qu     120558 E=     -396.8754221659 steps=  501 RMS= 0.90563E-03 Markov E=    -399.9212334     t=   487970.3
Qu     120559 E=     -393.5318506797 steps=  454 RMS= 0.88882E-03 Markov E=    -399.9212334     t=   487971.7
WARNING - Quench  120560  did not converge
Qu     120560 E=  1032804.2105950460 steps=10000 RMS= 0.11162     Markov E=    -399.9212334     t=   488026.5
Qu     120561 E=     -399.9212401996 steps=  302 RMS= 0.96215E-03 Markov E=    -399.9212334     t=   488027.3
Qu     120562 E=     -398.5111888223 steps=  391 RMS= 0.98253E-03 Markov E=    -399.9212402     t=   488028.4
Qu     120563 E=     -392.6671574356 steps=  444 RMS= 0.84232E-03 Markov E=    -398.5111888     t=   488029.9
Qu     120564 E=     -390.1731734908 steps=  579 RMS= 0.87946E-03 Markov E=    -398.5111888     t=   488032.0
Qu     120565 E=     -401.2689802857 steps=  368 RMS= 0.80285E-03 Markov E=    -398.5111888     t=   488033.0
Qu     120566 E=     -395.9100604251 steps=  613 RMS= 0.64197E-03 Markov E=    -401.2689803     t=   488035.3
Qu     120567 E=     -401.2689989952 steps=  370 RMS= 0.61340E-03 Markov E=    -401.2689803     t=   488036.4
Qu     120568 E=     -391.6536173048 steps=  430 RMS= 0.96145E-03 Markov E=    -401.2689990     t=   488037.8
Qu     120569 E=     -390.1569654936 steps=  858 RMS= 0.71956E-03 Markov E=    -401.2689990     t=   488041.2
Qu     120570 E=     -398.5111677678 steps=  361 RMS= 0.86026E-03 Markov E=    -401.2689990     t=   488042.3
Qu     120571 E=     -392.4297357972 steps=  523 RMS= 0.98979E-03 Markov E=    -398.5111678     t=   488044.0
Qu     120572 E=     -400.5702164196 steps=  443 RMS= 0.67610E-03 Markov E=    -398.5111678     t=   488045.5
Qu     120573 E=     -400.5756560617 steps=  387 RMS= 0.91581E-03 Markov E=    -400.5702164     t=   488046.6
Qu     120574 E=     -398.4926090899 steps=  699 RMS= 0.64340E-03 Markov E=    -400.5756561     t=   488049.5
Qu     120575 E=     -398.4926085256 steps=  373 RMS= 0.92200E-03 Markov E=    -398.4926091     t=   488050.6
Qu     120576 E=     -388.5314947903 steps=  531 RMS= 0.89705E-03 Markov E=    -398.4926085     t=   488052.4
Qu     120577 E=     -397.3560955748 steps=  475 RMS= 0.93348E-03 Markov E=    -398.4926085     t=   488054.0
Qu     120578 E=     -396.7267095804 steps=  374 RMS= 0.96712E-03 Markov E=    -397.3560956     t=   488055.1
Qu     120579 E=     -396.7267077401 steps=  444 RMS= 0.98456E-03 Markov E=    -396.7267096     t=   488056.5
Qu     120580 E=     -384.1622427642 steps=  483 RMS= 0.87084E-03 Markov E=    -396.7267077     t=   488058.0
Qu     120581 E=     -397.9769283649 steps=  415 RMS= 0.80423E-03 Markov E=    -396.7267077     t=   488059.3
Qu     120582 E=     -368.3550543034 steps=  898 RMS= 0.66446E-03 Markov E=    -397.9769284     t=   488063.1
Qu     120583 E=     -395.8867493176 steps=  621 RMS= 0.90197E-03 Markov E=    -397.9769284     t=   488065.4
Qu     120584 E=     -395.9820991805 steps=  603 RMS= 0.89434E-03 Markov E=    -397.9769284     t=   488067.7
Qu     120585 E=     -391.7265898246 steps= 1110 RMS= 0.99978E-03 Markov E=    -397.9769284     t=   488072.7
Qu     120586 E=     -375.2894992383 steps=  950 RMS= 0.86420E-03 Markov E=    -397.9769284     t=   488076.6
Qu     120587 E=     -399.7595544860 steps=  350 RMS= 0.99228E-03 Markov E=    -397.9769284     t=   488077.6
Qu     120588 E=     -402.3015036975 steps=  382 RMS= 0.93198E-03 Markov E=    -399.7595545     t=   488078.7
Qu     120589 E=     -384.9913634818 steps=  578 RMS= 0.87387E-03 Markov E=    -402.3015037     t=   488080.8
Qu     120590 E=     -402.8816625848 steps=  488 RMS= 0.80927E-03 Markov E=    -402.3015037     t=   488082.5
Qu     120591 E=     -399.5257455763 steps=  468 RMS= 0.88816E-03 Markov E=    -402.8816626     t=   488084.0
Qu     120592 E=     -402.8818506535 steps=  321 RMS= 0.72375E-03 Markov E=    -402.8816626     t=   488084.9
Qu     120593 E=     -400.5756504404 steps=  621 RMS= 0.97696E-03 Markov E=    -402.8818507     t=   488087.3
Qu     120594 E=     -390.5697468132 steps=  640 RMS= 0.82119E-03 Markov E=    -400.5756504     t=   488089.8
Qu     120595 E=     -400.5781829724 steps=  736 RMS= 0.76966E-03 Markov E=    -400.5756504     t=   488092.8
Qu     120596 E=     -400.5781596658 steps=  489 RMS= 0.82878E-03 Markov E=    -400.5781830     t=   488094.4
Qu     120597 E=     -390.1256424996 steps=  584 RMS= 0.92740E-03 Markov E=    -400.5781597     t=   488096.6
WARNING - Quench  120598  did not converge
Qu     120598 E=  1009729.0583949860 steps=10000 RMS= 0.25979     Markov E=    -400.5781597     t=   488152.1
Qu     120599 E=     -400.5781059125 steps=  439 RMS= 0.90016E-03 Markov E=    -400.5781597     t=   488153.5
Qu     120600 E=     -400.5781376611 steps=  710 RMS= 0.98853E-03 Markov E=    -400.5781059     t=   488156.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     120601 E=     -379.0825618822 steps=  784 RMS= 0.81481E-03 Markov E=    -400.5781377     t=   488159.6
Qu     120602 E=     -402.3014876361 steps=  384 RMS= 0.86614E-03 Markov E=    -400.5781377     t=   488160.7
Qu     120603 E=     -400.4117041830 steps=  499 RMS= 0.97178E-03 Markov E=    -402.3014876     t=   488162.5
Qu     120604 E=     -399.9457312862 steps=  699 RMS= 0.74321E-03 Markov E=    -402.3014876     t=   488165.3
Qu     120605 E=     -398.7623021007 steps=  421 RMS= 0.94455E-03 Markov E=    -399.9457313     t=   488166.7
Qu     120606 E=     -393.2201439587 steps=  850 RMS= 0.99921E-03 Markov E=    -398.7623021     t=   488170.2
Qu     120607 E=     -396.1518900267 steps=  497 RMS= 0.98572E-03 Markov E=    -398.7623021     t=   488172.0
Qu     120608 E=     -398.7622834787 steps=  390 RMS= 0.93808E-03 Markov E=    -398.7623021     t=   488173.1
Qu     120609 E=     -369.1219678954 steps= 1021 RMS= 0.87832E-03 Markov E=    -398.7622835     t=   488177.7
Qu     120610 E=     -389.1881390655 steps=  528 RMS= 0.81051E-03 Markov E=    -398.7622835     t=   488179.5
Qu     120611 E=     -399.9244937910 steps=  427 RMS= 0.97166E-03 Markov E=    -398.7622835     t=   488180.9
Qu     120612 E=     -398.9702410749 steps=  714 RMS= 0.81489E-03 Markov E=    -399.9244938     t=   488183.8
Qu     120613 E=     -397.2834077745 steps=  419 RMS= 0.96563E-03 Markov E=    -399.9244938     t=   488185.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120614  did not converge
Qu     120614 E=   430563.6648943864 steps= 8755 RMS= 0.19005E-01 Markov E=    -399.9244938     t=   488234.6
Qu     120615 E=     -391.9129313085 steps=  477 RMS= 0.98032E-03 Markov E=    -399.9244938     t=   488236.1
Qu     120616 E=     -394.3289195682 steps=  648 RMS= 0.76329E-03 Markov E=    -399.9244938     t=   488238.6
Qu     120617 E=     -398.7620322046 steps=  553 RMS= 0.98358E-03 Markov E=    -399.9244938     t=   488240.6
Qu     120618 E=     -395.2540214349 steps=  442 RMS= 0.96068E-03 Markov E=    -399.9244938     t=   488242.0
Qu     120619 E=     -385.1930130726 steps=  641 RMS= 0.89075E-03 Markov E=    -395.2540214     t=   488244.5
Qu     120620 E=     -398.4886025712 steps=  405 RMS= 0.86109E-03 Markov E=    -395.2540214     t=   488245.8
Qu     120621 E=     -401.3092886056 steps=  453 RMS= 0.70191E-03 Markov E=    -398.4886026     t=   488247.2
Qu     120622 E=     -401.3092764769 steps=  489 RMS= 0.80905E-03 Markov E=    -401.3092886     t=   488248.9
Qu     120623 E=     -401.3092838603 steps=  500 RMS= 0.99851E-03 Markov E=    -401.3092765     t=   488250.6
Qu     120624 E=     -390.1155503124 steps=  674 RMS= 0.99951E-03 Markov E=    -401.3092839     t=   488253.2
Qu     120625 E=     -375.5129116516 steps=  961 RMS= 0.76854E-03 Markov E=    -401.3092839     t=   488257.4
Qu     120626 E=     -398.6528709258 steps=  404 RMS= 0.88224E-03 Markov E=    -401.3092839     t=   488258.6
Qu     120627 E=     -374.9582964182 steps=  602 RMS= 0.80552E-03 Markov E=    -401.3092839     t=   488260.9
Qu     120628 E=     -398.6528560479 steps=  369 RMS= 0.81524E-03 Markov E=    -401.3092839     t=   488262.0
Qu     120629 E=     -386.2702967966 steps=  556 RMS= 0.96653E-03 Markov E=    -401.3092839     t=   488264.0
Qu     120630 E=   146675.8322486019 steps= 4130 RMS= 0.80513E-03 Markov E=    -401.3092839     t=   488287.1
Qu     120631 E=     -381.8470746789 steps=  600 RMS= 0.95870E-03 Markov E=    -401.3092839     t=   488289.2
Qu     120632 E=     -372.1922430159 steps=  795 RMS= 0.92198E-03 Markov E=    -401.3092839     t=   488292.3
Qu     120633 E=     -401.3092903647 steps=  424 RMS= 0.87541E-03 Markov E=    -401.3092839     t=   488293.6
Qu     120634 E=     -387.8297788651 steps=  496 RMS= 0.94026E-03 Markov E=    -401.3092904     t=   488295.3
Qu     120635 E=     -398.6528624533 steps=  504 RMS= 0.96371E-03 Markov E=    -401.3092904     t=   488297.1
Qu     120636 E=     3293.8187975742 steps=  622 RMS= 0.99115E-03 Markov E=    -401.3092904     t=   488299.4
Qu     120637 E=     -396.4488541529 steps=  478 RMS= 0.98927E-03 Markov E=    -401.3092904     t=   488301.0
Qu     120638 E=     -391.5754567106 steps=  450 RMS= 0.99471E-03 Markov E=    -401.3092904     t=   488302.5
Qu     120639 E=     -393.4743869874 steps=  545 RMS= 0.96547E-03 Markov E=    -401.3092904     t=   488304.4
Qu     120640 E=     -386.7109785542 steps=  578 RMS= 0.85201E-03 Markov E=    -401.3092904     t=   488306.5
Qu     120641 E=     -398.6527721665 steps=  526 RMS= 0.95924E-03 Markov E=    -401.3092904     t=   488308.4
Qu     120642 E=     -401.2629886327 steps=  478 RMS= 0.99151E-03 Markov E=    -401.3092904     t=   488310.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120643  did not converge
Qu     120643 E=  1164261.6789812720 steps= 7352 RMS= 0.60468E-02 Markov E=    -401.2629886     t=   488351.5
Qu     120644 E=     -401.3092688804 steps=  346 RMS= 0.90218E-03 Markov E=    -401.2629886     t=   488352.5
Qu     120645 E=     -389.2497902148 steps=  555 RMS= 0.95833E-03 Markov E=    -401.3092689     t=   488354.4
Qu     120646 E=     -388.7125474149 steps=  452 RMS= 0.96852E-03 Markov E=    -401.3092689     t=   488355.9
Qu     120647 E=     -394.0456486944 steps=  426 RMS= 0.93430E-03 Markov E=    -401.3092689     t=   488357.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120648  did not converge
Qu     120648 E=   559384.5733972085 steps= 9035 RMS= 0.90792E-02 Markov E=    -401.3092689     t=   488406.6
Qu     120649 E=     -398.6528474802 steps=  390 RMS= 0.97990E-03 Markov E=    -401.3092689     t=   488407.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120650  did not converge
Qu     120650 E=     2984.2249166193 steps=  998 RMS= 0.46822E-01 Markov E=    -401.3092689     t=   488412.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     120651 E=     -401.3092922789 steps=  415 RMS= 0.77818E-03 Markov E=    -401.3092689     t=   488413.6
Qu     120652 E=     -399.0935611764 steps=  356 RMS= 0.95343E-03 Markov E=    -401.3092923     t=   488414.7
Qu     120653 E=     -401.3092760690 steps=  419 RMS= 0.97369E-03 Markov E=    -401.3092923     t=   488416.0
Qu     120654 E=     -401.3092780238 steps=  395 RMS= 0.87417E-03 Markov E=    -401.3092761     t=   488417.2
Qu     120655 E=     -375.5223841604 steps=  655 RMS= 0.84268E-03 Markov E=    -401.3092780     t=   488419.7
Qu     120656 E=     -396.1119600410 steps=  749 RMS= 0.91276E-03 Markov E=    -401.3092780     t=   488422.8
Qu     120657 E=     -395.1143635215 steps=  396 RMS= 0.89386E-03 Markov E=    -401.3092780     t=   488424.0
Qu     120658 E=     -401.3092771052 steps=  386 RMS= 0.81935E-03 Markov E=    -401.3092780     t=   488425.2
Qu     120659 E=     -402.4382773123 steps=  472 RMS= 0.97960E-03 Markov E=    -401.3092771     t=   488426.7
Qu     120660 E=   147390.6743700175 steps= 4058 RMS= 0.95419E-03 Markov E=    -402.4382773     t=   488448.7
Qu     120661 E=     -392.8420082613 steps=  448 RMS= 0.97671E-03 Markov E=    -402.4382773     t=   488450.1
Qu     120662 E=     -402.4382725900 steps=  428 RMS= 0.98850E-03 Markov E=    -402.4382773     t=   488451.5
Qu     120663 E=     -402.4382334138 steps=  328 RMS= 0.97407E-03 Markov E=    -402.4382726     t=   488452.4
Qu     120664 E=     -386.2084286839 steps=  762 RMS= 0.64343E-03 Markov E=    -402.4382334     t=   488455.5
Qu     120665 E=     -398.2412081633 steps=  600 RMS= 0.97783E-03 Markov E=    -402.4382334     t=   488457.8
Qu     120666 E=     -393.3682150937 steps=  620 RMS= 0.99930E-03 Markov E=    -402.4382334     t=   488460.1
Qu     120667 E=     -402.4382892994 steps=  321 RMS= 0.92078E-03 Markov E=    -402.4382334     t=   488461.0
Qu     120668 E=     -397.5231471991 steps=  415 RMS= 0.84931E-03 Markov E=    -402.4382893     t=   488462.3
Qu     120669 E=     -402.4382297063 steps=  260 RMS= 0.93398E-03 Markov E=    -402.4382893     t=   488463.0
Qu     120670 E=     -402.4382979994 steps=  344 RMS= 0.62390E-03 Markov E=    -402.4382297     t=   488463.9
Qu     120671 E=     -402.4382945390 steps=  378 RMS= 0.97978E-03 Markov E=    -402.4382980     t=   488465.1
Qu     120672 E=     -401.5541658964 steps=  411 RMS= 0.93926E-03 Markov E=    -402.4382945     t=   488466.3
Qu     120673 E=     -373.4938937044 steps=  767 RMS= 0.96822E-03 Markov E=    -402.4382945     t=   488469.7
Qu     120674 E=     -379.6666739558 steps=  651 RMS= 0.95492E-03 Markov E=    -402.4382945     t=   488472.2
Qu     120675 E=     -398.3357821070 steps=  480 RMS= 0.84813E-03 Markov E=    -402.4382945     t=   488473.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120676  did not converge
Qu     120676 E=   721950.3580179606 steps= 7642 RMS= 0.37459E-02 Markov E=    -398.3357821     t=   488515.8
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     120677 E=     -398.3357709924 steps=  436 RMS= 0.99093E-03 Markov E=    -398.3357821     t=   488517.2
Qu     120678 E=     -399.2564999817 steps=  596 RMS= 0.99013E-03 Markov E=    -398.3357710     t=   488519.5
Qu     120679 E=     -390.7216888041 steps= 1033 RMS= 0.44147E-03 Markov E=    -399.2565000     t=   488524.2
Qu     120680 E=     -399.2565141777 steps=  488 RMS= 0.80874E-03 Markov E=    -399.2565000     t=   488525.9
Qu     120681 E=     -383.0798596027 steps=  821 RMS= 0.85198E-03 Markov E=    -399.2565142     t=   488529.3
Qu     120682 E=     -399.2565287853 steps=  448 RMS= 0.86616E-03 Markov E=    -399.2565142     t=   488530.7
Qu     120683 E=     -399.2565045486 steps=  479 RMS= 0.84325E-03 Markov E=    -399.2565288     t=   488532.4
Qu     120684 E=     -396.6721618626 steps=  643 RMS= 0.87681E-03 Markov E=    -399.2565045     t=   488534.8
Qu     120685 E=     -399.2565214699 steps=  708 RMS= 0.95137E-03 Markov E=    -399.2565045     t=   488537.7
Qu     120686 E=     -390.2074152450 steps=  432 RMS= 0.97371E-03 Markov E=    -399.2565215     t=   488539.1
Qu     120687 E=     -395.1630626698 steps=  418 RMS= 0.78276E-03 Markov E=    -399.2565215     t=   488540.4
Qu     120688 E=     -396.8848800357 steps=  603 RMS= 0.86419E-03 Markov E=    -399.2565215     t=   488542.7
Qu     120689 E=     -399.2564912172 steps=  361 RMS= 0.89642E-03 Markov E=    -399.2565215     t=   488543.7
Qu     120690 E=     -395.1939391102 steps=  715 RMS= 0.99077E-03 Markov E=    -399.2564912     t=   488546.7
WARNING - Quench  120691  did not converge
Qu     120691 E=  2583735.5559217330 steps=10000 RMS=  8.3040     Markov E=    -399.2564912     t=   488602.2
Qu     120692 E=     -389.8000083628 steps=  613 RMS= 0.86722E-03 Markov E=    -399.2564912     t=   488604.5
Qu     120693 E=     -399.2565053865 steps=  367 RMS= 0.79210E-03 Markov E=    -399.2564912     t=   488605.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120694  did not converge
Qu     120694 E=     1152.9650374272 steps=   86 RMS=  18082.     Markov E=    -399.2565054     t=   488606.4
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     120695 E=     -386.1565688625 steps=  794 RMS= 0.90562E-03 Markov E=    -399.2565054     t=   488609.7
Qu     120696 E=     -396.3471751678 steps=  781 RMS= 0.84652E-03 Markov E=    -399.2565054     t=   488612.9
Qu     120697 E=     -390.2858945514 steps=  580 RMS= 0.98038E-03 Markov E=    -399.2565054     t=   488615.1
Qu     120698 E=     -380.3684924497 steps=  596 RMS= 0.78432E-03 Markov E=    -399.2565054     t=   488617.3
Qu     120699 E=     -399.1352575380 steps=  577 RMS= 0.92204E-03 Markov E=    -399.2565054     t=   488619.5
Qu     120700 E=     -396.6455809342 steps=  967 RMS= 0.94088E-03 Markov E=    -399.1352575     t=   488623.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     120701 E=     -386.3397490839 steps=  401 RMS= 0.83847E-03 Markov E=    -396.6455809     t=   488625.1
Qu     120702 E=     -390.8733986965 steps=  664 RMS= 0.81200E-03 Markov E=    -396.6455809     t=   488627.8
Qu     120703 E=     -396.6455414231 steps=  441 RMS= 0.91499E-03 Markov E=    -396.6455809     t=   488629.2
Qu     120704 E=     -386.9967116003 steps=  565 RMS= 0.68328E-03 Markov E=    -396.6455414     t=   488631.3
Qu     120705 E=     -390.9720589037 steps=  616 RMS= 0.79994E-03 Markov E=    -396.6455414     t=   488633.6
Qu     120706 E=     -391.7045626483 steps=  933 RMS= 0.90412E-03 Markov E=    -396.6455414     t=   488637.7
Qu     120707 E=     -392.7876343073 steps=  715 RMS= 0.80938E-03 Markov E=    -396.6455414     t=   488640.5
Qu     120708 E=     -396.6474740464 steps=  649 RMS= 0.87132E-03 Markov E=    -396.6455414     t=   488643.1
Qu     120709 E=     -385.1037183422 steps=  620 RMS= 0.83371E-03 Markov E=    -396.6474740     t=   488645.5
Qu     120710 E=   146669.6073926229 steps= 6699 RMS= 0.89024E-03 Markov E=    -396.6474740     t=   488683.3
Qu     120711 E=     -378.6334551862 steps= 1260 RMS= 0.85676E-03 Markov E=    -396.6474740     t=   488688.9
Qu     120712 E=     -379.5803368165 steps=  786 RMS= 0.96817E-03 Markov E=    -396.6474740     t=   488691.9
Qu     120713 E=     -388.2020663105 steps=  899 RMS= 0.97994E-03 Markov E=    -396.6474740     t=   488695.6
Qu     120714 E=     -397.1464197559 steps=  536 RMS= 0.98614E-03 Markov E=    -396.6474740     t=   488697.5
Qu     120715 E=     -397.1596035347 steps=  545 RMS= 0.88843E-03 Markov E=    -397.1464198     t=   488699.4
Qu     120716 E=     -395.6953689317 steps=  692 RMS= 0.97709E-03 Markov E=    -397.1596035     t=   488702.2
Qu     120717 E=     -397.1588923590 steps=  391 RMS= 0.82303E-03 Markov E=    -397.1596035     t=   488703.4
Qu     120718 E=     -369.8836519918 steps=  821 RMS= 0.94256E-03 Markov E=    -397.1588924     t=   488706.9
Qu     120719 E=     -395.9632601246 steps=  800 RMS= 0.85993E-03 Markov E=    -397.1588924     t=   488710.4
Qu     120720 E=     -394.8881688375 steps=  470 RMS= 0.98232E-03 Markov E=    -397.1588924     t=   488711.9
Qu     120721 E=     -397.1588997003 steps=  356 RMS= 0.99970E-03 Markov E=    -397.1588924     t=   488712.9
Qu     120722 E=     -390.1856827047 steps=  499 RMS= 0.97397E-03 Markov E=    -397.1588997     t=   488714.7
Qu     120723 E=     -397.8446057871 steps=  766 RMS= 0.38060E-03 Markov E=    -397.1588997     t=   488717.9
Qu     120724 E=     3297.4709363783 steps=  742 RMS= 0.96064E-03 Markov E=    -397.8446058     t=   488721.0
Qu     120725 E=     3278.9426092747 steps=  534 RMS= 0.73107E-03 Markov E=    -397.8446058     t=   488722.9
Qu     120726 E=     -397.7964455214 steps=  372 RMS= 0.87805E-03 Markov E=    -397.8446058     t=   488724.0
Qu     120727 E=     -393.4151015837 steps=  463 RMS= 0.79503E-03 Markov E=    -397.7964455     t=   488725.5
Qu     120728 E=     -389.1366881573 steps=  629 RMS= 0.94439E-03 Markov E=    -397.7964455     t=   488727.9
Qu     120729 E=     -399.9734527221 steps=  480 RMS= 0.81697E-03 Markov E=    -397.7964455     t=   488729.6
Qu     120730 E=     -376.6397122170 steps=  696 RMS= 0.93663E-03 Markov E=    -399.9734527     t=   488732.4
Qu     120731 E=     -387.9944756326 steps=  642 RMS= 0.85024E-03 Markov E=    -399.9734527     t=   488734.8
Qu     120732 E=     -398.8652203637 steps=  620 RMS= 0.75748E-03 Markov E=    -399.9734527     t=   488737.3
Qu     120733 E=     -391.0955868370 steps=  436 RMS= 0.61047E-03 Markov E=    -398.8652204     t=   488738.6
Qu     120734 E=     -385.3376975852 steps=  833 RMS= 0.82802E-03 Markov E=    -398.8652204     t=   488742.1
Qu     120735 E=     -381.2486608263 steps=  809 RMS= 0.78098E-03 Markov E=    -398.8652204     t=   488745.5
Qu     120736 E=     -398.8652211385 steps=  649 RMS= 0.98890E-03 Markov E=    -398.8652204     t=   488748.1
Qu     120737 E=     -398.8651371672 steps=  410 RMS= 0.87738E-03 Markov E=    -398.8652211     t=   488749.4
Qu     120738 E=     -398.8651852552 steps=  659 RMS= 0.89369E-03 Markov E=    -398.8651372     t=   488752.0
Qu     120739 E=     -393.4767096553 steps=  691 RMS= 0.98848E-03 Markov E=    -398.8651853     t=   488754.8
Qu     120740 E=     -394.4495610549 steps=  731 RMS= 0.95379E-03 Markov E=    -398.8651853     t=   488757.9
Qu     120741 E=     -394.6836452225 steps=  689 RMS= 0.64790E-03 Markov E=    -398.8651853     t=   488760.6
Qu     120742 E=     -397.3629405789 steps=  512 RMS= 0.97734E-03 Markov E=    -398.8651853     t=   488762.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120743  did not converge
Qu     120743 E=  1672514.4200491660 steps= 8482 RMS= 0.12473E-01 Markov E=    -398.8651853     t=   488810.4
WARNING - Quench  120744  did not converge
Qu     120744 E=   429952.6181579652 steps=10000 RMS= 0.18775E-01 Markov E=    -398.8651853     t=   488866.3
Qu     120745 E=     -398.8651730528 steps=  410 RMS= 0.95094E-03 Markov E=    -398.8651853     t=   488867.5
Qu     120746 E=     2116.6878199411 steps=  683 RMS= 0.90264E-03 Markov E=    -398.8651731     t=   488870.2
Qu     120747 E=     -398.0279445824 steps=  582 RMS= 0.77852E-03 Markov E=    -398.8651731     t=   488872.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120748  did not converge
Qu     120748 E=     -382.7361951989 steps=  993 RMS= 0.49807E-01 Markov E=    -398.0279446     t=   488876.6
Qu     120749 E=     -398.0279212704 steps=  381 RMS= 0.89202E-03 Markov E=    -398.0279446     t=   488877.7
Qu     120750 E=     -397.8002351304 steps=  488 RMS= 0.98851E-03 Markov E=    -398.0279213     t=   488879.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     120751 E=     -385.3358166416 steps=  820 RMS= 0.92625E-03 Markov E=    -397.8002351     t=   488882.8
Qu     120752 E=     -397.8057511837 steps=  760 RMS= 0.92694E-03 Markov E=    -397.8002351     t=   488885.9
Qu     120753 E=     -388.4771877287 steps=  642 RMS= 0.95050E-03 Markov E=    -397.8057512     t=   488888.3
Qu     120754 E=     -400.1063272034 steps=  833 RMS= 0.82470E-03 Markov E=    -397.8057512     t=   488891.8
Qu     120755 E=     -389.9194536427 steps=  656 RMS= 0.83024E-03 Markov E=    -400.1063272     t=   488894.4
Qu     120756 E=     -400.1061039018 steps=  611 RMS= 0.96826E-03 Markov E=    -400.1063272     t=   488896.6
Qu     120757 E=     -389.6530075622 steps=  545 RMS= 0.98979E-03 Markov E=    -400.1061039     t=   488898.6
Qu     120758 E=     -400.1060664154 steps=  603 RMS= 0.93715E-03 Markov E=    -400.1061039     t=   488900.9
Qu     120759 E=     -400.1060711110 steps=  774 RMS= 0.88160E-03 Markov E=    -400.1060664     t=   488904.2
Qu     120760 E=     -376.3884367785 steps= 1133 RMS= 0.98186E-03 Markov E=    -400.1060711     t=   488909.0
Qu     120761 E=     -400.1168117752 steps=  794 RMS= 0.61728E-03 Markov E=    -400.1060711     t=   488912.3
Qu     120762 E=     -392.9309450814 steps=  605 RMS= 0.82007E-03 Markov E=    -400.1168118     t=   488914.6
Qu     120763 E=     -387.4630465728 steps= 1279 RMS= 0.87831E-03 Markov E=    -400.1168118     t=   488920.5
Qu     120764 E=     -359.5236935304 steps=  923 RMS= 0.64896E-03 Markov E=    -400.1168118     t=   488924.6
WARNING - Quench  120765  did not converge
Qu     120765 E=  1808450.8545189670 steps=10000 RMS=  9.7519     Markov E=    -400.1168118     t=   488980.9
Qu     120766 E=     -395.6739045362 steps=  502 RMS= 0.88523E-03 Markov E=    -400.1168118     t=   488982.6
Qu     120767 E=     -400.1061113877 steps=  742 RMS= 0.61446E-03 Markov E=    -400.1168118     t=   488985.7
Qu     120768 E=     -400.1061174129 steps=  549 RMS= 0.87920E-03 Markov E=    -400.1061114     t=   488987.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120769  did not converge
Qu     120769 E=   609845.0976290219 steps= 9966 RMS= 0.36728E-01 Markov E=    -400.1061174     t=   489043.4
Qu     120770 E=     -394.9604616604 steps=  546 RMS= 0.94143E-03 Markov E=    -400.1061174     t=   489045.3
Qu     120771 E=     -393.4903235171 steps=  785 RMS= 0.91402E-03 Markov E=    -400.1061174     t=   489048.6
Qu     120772 E=     -366.1350204837 steps=  562 RMS= 0.95010E-03 Markov E=    -400.1061174     t=   489050.6
Qu     120773 E=     -391.2666379746 steps=  497 RMS= 0.74811E-03 Markov E=    -400.1061174     t=   489052.3
Qu     120774 E=     -400.1061211484 steps=  832 RMS= 0.65801E-03 Markov E=    -400.1061174     t=   489055.8
Qu     120775 E=     -399.4084744770 steps= 1234 RMS= 0.97598E-03 Markov E=    -400.1061211     t=   489061.3
Qu     120776 E=     -388.2395381096 steps=  757 RMS= 0.86917E-03 Markov E=    -399.4084745     t=   489064.5
Qu     120777 E=     -376.3115602879 steps=  712 RMS= 0.86176E-03 Markov E=    -399.4084745     t=   489067.4
Qu     120778 E=     -397.9118178003 steps=  442 RMS= 0.89348E-03 Markov E=    -399.4084745     t=   489068.8
Qu     120779 E=     -392.4340906568 steps=  661 RMS= 0.75850E-03 Markov E=    -399.4084745     t=   489071.5
Qu     120780 E=     -395.6091197318 steps=  659 RMS= 0.90099E-03 Markov E=    -399.4084745     t=   489074.1
Qu     120781 E=     -387.5216850570 steps=  826 RMS= 0.81258E-03 Markov E=    -399.4084745     t=   489077.4
Qu     120782 E=     -382.7136670656 steps=  628 RMS= 0.85156E-03 Markov E=    -399.4084745     t=   489079.7
Qu     120783 E=     -391.0587197680 steps=  760 RMS= 0.79746E-03 Markov E=    -399.4084745     t=   489082.8
Qu     120784 E=     -389.8008225615 steps=  882 RMS= 0.96070E-03 Markov E=    -399.4084745     t=   489086.7
Qu     120785 E=     -389.0191574980 steps=  744 RMS= 0.98790E-03 Markov E=    -399.4084745     t=   489089.8
Qu     120786 E=     -380.7237790408 steps=  780 RMS= 0.78733E-03 Markov E=    -399.4084745     t=   489093.1
Qu     120787 E=     -399.4084682187 steps=  528 RMS= 0.98049E-03 Markov E=    -399.4084745     t=   489095.0
Qu     120788 E=     -393.6636105861 steps=  525 RMS= 0.92345E-03 Markov E=    -399.4084682     t=   489096.8
Qu     120789 E=     -393.8906442401 steps=  512 RMS= 0.93978E-03 Markov E=    -399.4084682     t=   489098.6
Qu     120790 E=     -399.4084332976 steps=  411 RMS= 0.95804E-03 Markov E=    -399.4084682     t=   489099.9
Qu     120791 E=     -393.1041523908 steps=  924 RMS= 0.91229E-03 Markov E=    -399.4084333     t=   489104.0
Qu     120792 E=     -396.0222392402 steps=  467 RMS= 0.97699E-03 Markov E=    -399.4084333     t=   489105.6
Qu     120793 E=     -399.2673302165 steps=  492 RMS= 0.85215E-03 Markov E=    -399.4084333     t=   489107.3
Qu     120794 E=     -377.1058790679 steps=  762 RMS= 0.72546E-03 Markov E=    -399.2673302     t=   489110.5
Qu     120795 E=     -401.3966577527 steps=  694 RMS= 0.81501E-03 Markov E=    -399.2673302     t=   489113.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120796  did not converge
Qu     120796 E=   559727.5452259933 steps= 7056 RMS= 0.57685E-02 Markov E=    -401.3966578     t=   489152.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     120797 E=     -399.2673312726 steps=  517 RMS= 0.89959E-03 Markov E=    -401.3966578     t=   489154.3
Qu     120798 E=     2118.6822912283 steps=  779 RMS= 0.83210E-03 Markov E=    -401.3966578     t=   489157.5
Qu     120799 E=     -401.3966406051 steps=  461 RMS= 0.91029E-03 Markov E=    -401.3966578     t=   489159.0
Qu     120800 E=     -401.1842460804 steps=  633 RMS= 0.84830E-03 Markov E=    -401.3966406     t=   489161.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     120801 E=     -381.6745430745 steps=  823 RMS= 0.95861E-03 Markov E=    -401.1842461     t=   489165.0
Qu     120802 E=     -398.5613796945 steps=  338 RMS= 0.91399E-03 Markov E=    -401.1842461     t=   489166.0
Qu     120803 E=     -395.6727437171 steps=  808 RMS= 0.95515E-03 Markov E=    -401.1842461     t=   489169.4
Qu     120804 E=     -401.1842157647 steps=  649 RMS= 0.90084E-03 Markov E=    -401.1842461     t=   489171.9
Qu     120805 E=     -390.5947413113 steps=  624 RMS= 0.87548E-03 Markov E=    -401.1842158     t=   489174.2
Qu     120806 E=     -384.5339401234 steps=  658 RMS= 0.80873E-03 Markov E=    -401.1842158     t=   489176.8
Qu     120807 E=     -376.1086067851 steps= 1182 RMS= 0.79960E-03 Markov E=    -401.1842158     t=   489182.0
Qu     120808 E=     -393.5165628976 steps=  957 RMS= 0.43118E-03 Markov E=    -401.1842158     t=   489186.2
Qu     120809 E=     -387.2615754030 steps=  950 RMS= 0.76155E-03 Markov E=    -401.1842158     t=   489190.2
Qu     120810 E=     -382.3433022572 steps=  890 RMS= 0.83852E-03 Markov E=    -401.1842158     t=   489193.8
Qu     120811 E=     -391.8597111624 steps= 1348 RMS= 0.98020E-03 Markov E=    -401.1842158     t=   489200.1
Qu     120812 E=     -395.6489987498 steps= 1614 RMS= 0.83167E-03 Markov E=    -401.1842158     t=   489207.8
Qu     120813 E=     -401.1842045059 steps=  442 RMS= 0.99076E-03 Markov E=    -401.1842158     t=   489209.2
Qu     120814 E=     -401.1899558564 steps=  657 RMS= 0.74337E-03 Markov E=    -401.1842045     t=   489211.8
Qu     120815 E=     -387.7717169042 steps=  703 RMS= 0.78094E-03 Markov E=    -401.1899559     t=   489214.6
Qu     120816 E=     -397.2992614516 steps=  526 RMS= 0.90766E-03 Markov E=    -401.1899559     t=   489216.4
Qu     120817 E=     -382.4197115137 steps=  466 RMS= 0.89771E-03 Markov E=    -401.1899559     t=   489217.9
Qu     120818 E=     -391.8687653049 steps=  678 RMS= 0.68013E-03 Markov E=    -401.1899559     t=   489220.7
Qu     120819 E=     -401.1842377113 steps=  442 RMS= 0.97913E-03 Markov E=    -401.1899559     t=   489222.1
Qu     120820 E=     -395.4008472848 steps=  667 RMS= 0.85830E-03 Markov E=    -401.1842377     t=   489224.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120821  did not converge
Qu     120821 E=   605756.0668482574 steps= 9741 RMS= 0.19512E-01 Markov E=    -401.1842377     t=   489280.4
WARNING - Quench  120822  did not converge
Qu     120822 E=   965761.8803287633 steps=10000 RMS= 0.25858E-01 Markov E=    -401.1842377     t=   489336.0
Qu     120823 E=     -393.9084565552 steps=  605 RMS= 0.75829E-03 Markov E=    -401.1842377     t=   489338.3
Qu     120824 E=     -399.8507601166 steps=  360 RMS= 0.77937E-03 Markov E=    -401.1842377     t=   489339.3
Qu     120825 E=     -370.5604593613 steps=  794 RMS= 0.92103E-03 Markov E=    -399.8507601     t=   489342.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120826  did not converge
Qu     120826 E=   554230.3802872874 steps= 6660 RMS= 0.40884E-02 Markov E=    -399.8507601     t=   489379.0
Qu     120827 E=     -394.8392358508 steps=  751 RMS= 0.94995E-03 Markov E=    -399.8507601     t=   489382.0
Qu     120828 E=     -377.1998826237 steps=  723 RMS= 0.95809E-03 Markov E=    -399.8507601     t=   489384.9
Qu     120829 E=     -391.7670519138 steps=  838 RMS= 0.98875E-03 Markov E=    -399.8507601     t=   489388.4
Qu     120830 E=     -394.0339588391 steps=  740 RMS= 0.68701E-03 Markov E=    -399.8507601     t=   489391.4
Qu     120831 E=     -399.8507587366 steps=  399 RMS= 0.93821E-03 Markov E=    -399.8507601     t=   489392.6
WARNING - Quench  120832  did not converge
Qu     120832 E=   558237.7902756613 steps=10000 RMS= 0.10263     Markov E=    -399.8507587     t=   489449.3
Qu     120833 E=     -396.4902523725 steps=  822 RMS= 0.98164E-03 Markov E=    -399.8507587     t=   489452.9
Qu     120834 E=     -399.9699257740 steps=  453 RMS= 0.89715E-03 Markov E=    -399.8507587     t=   489454.3
Qu     120835 E=     -399.9699158711 steps=  455 RMS= 0.71177E-03 Markov E=    -399.9699258     t=   489455.8
Qu     120836 E=     -391.8570453795 steps=  850 RMS= 0.61092E-03 Markov E=    -399.9699159     t=   489459.5
Qu     120837 E=     -380.4233758763 steps=  960 RMS= 0.56772E-03 Markov E=    -399.9699159     t=   489463.9
Qu     120838 E=     -401.5988742970 steps= 1066 RMS= 0.91156E-03 Markov E=    -399.9699159     t=   489468.6
Qu     120839 E=     -392.3744466149 steps=  481 RMS= 0.99479E-03 Markov E=    -401.5988743     t=   489470.3
Qu     120840 E=     -387.9838361298 steps=  817 RMS= 0.89207E-03 Markov E=    -401.5988743     t=   489473.8
Qu     120841 E=     -397.3224322876 steps=  784 RMS= 0.67579E-03 Markov E=    -401.5988743     t=   489477.1
WARNING - Quench  120842  did not converge
Qu     120842 E=   558219.2860592084 steps=10000 RMS= 0.83659     Markov E=    -401.5988743     t=   489532.6
Qu     120843 E=     -399.4947389662 steps=  489 RMS= 0.94546E-03 Markov E=    -401.5988743     t=   489534.2
Qu     120844 E=     -393.3890648586 steps=  681 RMS= 0.91337E-03 Markov E=    -399.4947390     t=   489537.0
Qu     120845 E=     -400.4881264223 steps=  764 RMS= 0.96382E-03 Markov E=    -399.4947390     t=   489540.1
Qu     120846 E=     -380.3012066998 steps=  978 RMS= 0.66778E-03 Markov E=    -400.4881264     t=   489544.2
Qu     120847 E=     3310.1233901980 steps=  939 RMS= 0.94041E-03 Markov E=    -400.4881264     t=   489548.4
Qu     120848 E=     -401.1842392804 steps=  547 RMS= 0.90083E-03 Markov E=    -400.4881264     t=   489550.4
Qu     120849 E=     -401.3966637372 steps=  450 RMS= 0.89022E-03 Markov E=    -401.1842393     t=   489551.8
Qu     120850 E=     -378.5952880724 steps=  621 RMS= 0.78441E-03 Markov E=    -401.3966637     t=   489554.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     120851 E=     -395.4857127797 steps=  587 RMS= 0.84910E-03 Markov E=    -401.3966637     t=   489556.2
Qu     120852 E=     -395.2059056474 steps=  516 RMS= 0.91670E-03 Markov E=    -401.3966637     t=   489558.0
Qu     120853 E=     -392.7867575319 steps=  533 RMS= 0.95489E-03 Markov E=    -401.3966637     t=   489559.9
Qu     120854 E=     -395.4857159126 steps=  796 RMS= 0.55190E-03 Markov E=    -401.3966637     t=   489563.2
Qu     120855 E=     -401.1842551053 steps=  483 RMS= 0.87364E-03 Markov E=    -401.3966637     t=   489564.8
Qu     120856 E=     -401.3966642325 steps=  508 RMS= 0.97879E-03 Markov E=    -401.1842551     t=   489566.6
Qu     120857 E=     -392.3745167967 steps=  515 RMS= 0.59336E-03 Markov E=    -401.3966642     t=   489568.4
Qu     120858 E=     -385.1933544431 steps=  750 RMS= 0.58849E-03 Markov E=    -401.3966642     t=   489571.3
Qu     120859 E=     -401.3966588792 steps=  437 RMS= 0.94854E-03 Markov E=    -401.3966642     t=   489572.7
Qu     120860 E=     -403.5767064956 steps=  557 RMS= 0.63938E-03 Markov E=    -401.3966589     t=   489574.7
Qu     120861 E=     -403.5766901613 steps=  289 RMS= 0.67895E-03 Markov E=    -403.5767065     t=   489575.5
Qu     120862 E=     -390.0249894648 steps=  740 RMS= 0.94445E-03 Markov E=    -403.5766902     t=   489578.4
Qu     120863 E=     -391.5154630207 steps=  851 RMS= 0.77896E-03 Markov E=    -403.5766902     t=   489581.9
Qu     120864 E=     -385.9836798233 steps=  596 RMS= 0.76697E-03 Markov E=    -403.5766902     t=   489584.1
Qu     120865 E=     -389.7806147821 steps=  874 RMS= 0.77811E-03 Markov E=    -403.5766902     t=   489587.7
Qu     120866 E=     -389.0590871627 steps=  596 RMS= 0.94736E-03 Markov E=    -403.5766902     t=   489590.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120867  did not converge
Qu     120867 E=   559885.3388080819 steps=  198 RMS=  4797.5     Markov E=    -403.5766902     t=   489591.2
LYS  12 in SEG  1 has failed the amide bond check with angle72.271 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     120868 E=     -401.4247605105 steps=  622 RMS= 0.90297E-03 Markov E=    -403.5766902     t=   489593.6
Qu     120869 E=     -401.4247501187 steps=  343 RMS= 0.98110E-03 Markov E=    -403.5766902     t=   489594.5
Qu     120870 E=     -399.3192859938 steps= 1057 RMS= 0.78654E-03 Markov E=    -401.4247501     t=   489599.4
Qu     120871 E=     -384.6866262516 steps=  571 RMS= 0.96472E-03 Markov E=    -401.4247501     t=   489601.5
Qu     120872 E=     -403.5766876689 steps=  334 RMS= 0.95811E-03 Markov E=    -401.4247501     t=   489602.4
Qu     120873 E=     -402.0774549444 steps=  542 RMS= 0.85054E-03 Markov E=    -403.5766877     t=   489604.4
Qu     120874 E=     -391.0535575535 steps=  804 RMS= 0.89915E-03 Markov E=    -403.5766877     t=   489607.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120875  did not converge
Qu     120875 E=   567869.2904361970 steps= 6921 RMS= 0.15205E-01 Markov E=    -403.5766877     t=   489646.2
Qu     120876 E=     -403.9712667098 steps=  527 RMS= 0.92853E-03 Markov E=    -403.5766877     t=   489648.0
Qu     120877 E=     -385.5549281780 steps=  560 RMS= 0.95279E-03 Markov E=    -403.9712667     t=   489650.1
Qu     120878 E=     -381.8542695693 steps=  829 RMS= 0.56780E-03 Markov E=    -403.9712667     t=   489653.6
Qu     120879 E=     -369.7734056384 steps=  929 RMS= 0.86920E-03 Markov E=    -403.9712667     t=   489657.8
Qu     120880 E=     -386.9291301500 steps=  679 RMS= 0.71681E-03 Markov E=    -403.9712667     t=   489660.4
Qu     120881 E=     -403.9712861862 steps=  403 RMS= 0.95144E-03 Markov E=    -403.9712667     t=   489661.7
Qu     120882 E=     -388.7858891183 steps=  628 RMS= 0.95235E-03 Markov E=    -403.9712862     t=   489664.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120883  did not converge
Qu     120883 E=     -399.3193862934 steps=  982 RMS= 0.10148E-01 Markov E=    -403.9712862     t=   489668.6
Qu     120884 E=     -384.8555558931 steps=  657 RMS= 0.69838E-03 Markov E=    -399.3193863     t=   489671.2
Qu     120885 E=     -401.9552769698 steps=  585 RMS= 0.90136E-03 Markov E=    -399.3193863     t=   489673.5
Qu     120886 E=     -397.5923811405 steps=  455 RMS= 0.73652E-03 Markov E=    -401.9552770     t=   489674.9
Qu     120887 E=     -398.3294711329 steps=  769 RMS= 0.81928E-03 Markov E=    -401.9552770     t=   489678.2
Qu     120888 E=     -394.1791543338 steps=  670 RMS= 0.73946E-03 Markov E=    -401.9552770     t=   489680.9
Qu     120889 E=     -392.0725440987 steps=  844 RMS= 0.98457E-03 Markov E=    -401.9552770     t=   489684.4
Qu     120890 E=     -397.2285701516 steps= 1120 RMS= 0.95592E-03 Markov E=    -401.9552770     t=   489689.3
Qu     120891 E=     -389.7659692465 steps=  834 RMS= 0.67289E-03 Markov E=    -401.9552770     t=   489692.8
Qu     120892 E=     -395.0390456926 steps=  946 RMS= 0.91166E-03 Markov E=    -401.9552770     t=   489696.9
Qu     120893 E=     -401.9553059294 steps=  617 RMS= 0.98940E-03 Markov E=    -401.9552770     t=   489699.3
Qu     120894 E=     -382.2656845952 steps=  867 RMS= 0.62575E-03 Markov E=    -401.9553059     t=   489703.0
Qu     120895 E=     -401.9552835034 steps=  424 RMS= 0.98467E-03 Markov E=    -401.9553059     t=   489704.4
Qu     120896 E=     -385.4703077331 steps=  639 RMS= 0.95239E-03 Markov E=    -401.9552835     t=   489706.7
Qu     120897 E=     -398.1167995958 steps=  443 RMS= 0.91472E-03 Markov E=    -401.9552835     t=   489708.2
Qu     120898 E=     -393.4369805407 steps=  709 RMS= 0.58307E-03 Markov E=    -401.9552835     t=   489710.9
Qu     120899 E=   147466.8530377639 steps= 3999 RMS= 0.90195E-03 Markov E=    -401.9552835     t=   489732.9
Qu     120900 E=     -380.2625528824 steps=  829 RMS= 0.77506E-03 Markov E=    -401.9552835     t=   489736.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     120901 E=     -388.1753673467 steps=  424 RMS= 0.96041E-03 Markov E=    -401.9552835     t=   489737.9
Qu     120902 E=     -381.1312049666 steps=  864 RMS= 0.87453E-03 Markov E=    -401.9552835     t=   489741.6
Qu     120903 E=     -387.2266120975 steps=  904 RMS= 0.63712E-03 Markov E=    -401.9552835     t=   489745.6
Qu     120904 E=     -395.0146263501 steps=  430 RMS= 0.93927E-03 Markov E=    -401.9552835     t=   489746.9
Qu     120905 E=     -401.9552884416 steps=  443 RMS= 0.92334E-03 Markov E=    -401.9552835     t=   489748.4
Qu     120906 E=     -394.0816436525 steps=  816 RMS= 0.93357E-03 Markov E=    -401.9552884     t=   489751.9
Qu     120907 E=     -388.8883322070 steps=  658 RMS= 0.77540E-03 Markov E=    -401.9552884     t=   489754.6
Qu     120908 E=     -396.9920842775 steps=  623 RMS= 0.87825E-03 Markov E=    -401.9552884     t=   489757.0
Qu     120909 E=     -389.8522610538 steps= 1126 RMS= 0.98712E-03 Markov E=    -401.9552884     t=   489761.7
Qu     120910 E=     -385.5996873331 steps= 1181 RMS= 0.65990E-03 Markov E=    -401.9552884     t=   489767.1
Qu     120911 E=     -401.7615015264 steps=  808 RMS= 0.74575E-03 Markov E=    -401.9552884     t=   489770.5
Qu     120912 E=     -402.4884256740 steps=  725 RMS= 0.80707E-03 Markov E=    -401.7615015     t=   489773.5
Qu     120913 E=     -402.4883956070 steps=  469 RMS= 0.99615E-03 Markov E=    -402.4884257     t=   489775.1
Qu     120914 E=     -368.8668759423 steps=  718 RMS= 0.58888E-03 Markov E=    -402.4883956     t=   489778.1
WARNING - Quench  120915  did not converge
Qu     120915 E=  1268560.2981316310 steps=10000 RMS=  3.9085     Markov E=    -402.4883956     t=   489834.0
Qu     120916 E=     -397.1392995102 steps=  703 RMS= 0.94353E-03 Markov E=    -402.4883956     t=   489836.9
Qu     120917 E=     -368.7952582540 steps=  638 RMS= 0.82752E-03 Markov E=    -402.4883956     t=   489839.3
Qu     120918 E=     -402.4884204232 steps=  494 RMS= 0.88688E-03 Markov E=    -402.4883956     t=   489841.0
Qu     120919 E=     -402.4884211525 steps=  446 RMS= 0.96773E-03 Markov E=    -402.4884204     t=   489842.4
Qu     120920 E=     -392.4793368539 steps=  563 RMS= 0.99992E-03 Markov E=    -402.4884212     t=   489844.5
Qu     120921 E=     -395.6370003598 steps=  625 RMS= 0.71128E-03 Markov E=    -402.4884212     t=   489846.9
Qu     120922 E=     -394.6685932458 steps=  768 RMS= 0.65428E-03 Markov E=    -395.6370004     t=   489850.0
Qu     120923 E=     -382.2727197564 steps=  576 RMS= 0.83652E-03 Markov E=    -394.6685932     t=   489852.1
Qu     120924 E=     -391.7316156572 steps=  356 RMS= 0.90256E-03 Markov E=    -394.6685932     t=   489853.1
Qu     120925 E=     -398.3157148285 steps=  499 RMS= 0.98235E-03 Markov E=    -394.6685932     t=   489854.8
Qu     120926 E=     -398.7016103014 steps=  387 RMS= 0.99861E-03 Markov E=    -398.3157148     t=   489855.9
Qu     120927 E=     -393.1693223233 steps=  811 RMS= 0.99641E-03 Markov E=    -398.7016103     t=   489859.3
Qu     120928 E=     -400.3663296454 steps=  604 RMS= 0.80214E-03 Markov E=    -398.7016103     t=   489861.7
Qu     120929 E=     -380.1985006812 steps=  567 RMS= 0.86657E-03 Markov E=    -400.3663296     t=   489863.7
Qu     120930 E=     -400.7159688835 steps=  758 RMS= 0.99553E-03 Markov E=    -400.3663296     t=   489866.9
Qu     120931 E=     -400.3663366329 steps=  515 RMS= 0.82632E-03 Markov E=    -400.7159689     t=   489868.7
Qu     120932 E=     -382.1363630461 steps=  809 RMS= 0.98646E-03 Markov E=    -400.3663366     t=   489871.9
Qu     120933 E=     -388.8171109048 steps=  567 RMS= 0.78011E-03 Markov E=    -400.3663366     t=   489874.0
Qu     120934 E=     -398.8358734329 steps=  705 RMS= 0.77094E-03 Markov E=    -400.3663366     t=   489876.8
Qu     120935 E=     -399.3264116014 steps=  606 RMS= 0.98323E-03 Markov E=    -398.8358734     t=   489879.1
Qu     120936 E=     -398.8347521987 steps=  747 RMS= 0.96657E-03 Markov E=    -399.3264116     t=   489882.2
Qu     120937 E=     -398.8322146427 steps=  448 RMS= 0.91623E-03 Markov E=    -398.8347522     t=   489883.7
Qu     120938 E=     -398.0533774429 steps=  539 RMS= 0.91671E-03 Markov E=    -398.8322146     t=   489885.6
Qu     120939 E=     -384.7269822758 steps=  706 RMS= 0.98565E-03 Markov E=    -398.0533774     t=   489888.5
Qu     120940 E=     -386.4827464844 steps=  490 RMS= 0.80806E-03 Markov E=    -398.0533774     t=   489890.2
Qu     120941 E=     -398.5939023820 steps=  491 RMS= 0.96416E-03 Markov E=    -398.0533774     t=   489891.9
Qu     120942 E=     -392.8181153055 steps=  613 RMS= 0.88000E-03 Markov E=    -398.5939024     t=   489894.2
Qu     120943 E=     -397.0889103715 steps=  414 RMS= 0.92687E-03 Markov E=    -392.8181153     t=   489895.5
WARNING - Quench  120944  did not converge
Qu     120944 E=   974495.9157319941 steps=10000 RMS=  2.1306     Markov E=    -397.0889104     t=   489952.0
Qu     120945 E=     -395.7388048992 steps=  404 RMS= 0.99497E-03 Markov E=    -397.0889104     t=   489953.2
Qu     120946 E=     -381.3541812097 steps=  768 RMS= 0.78263E-03 Markov E=    -395.7388049     t=   489956.2
Qu     120947 E=     -385.0656299438 steps=  836 RMS= 0.98078E-03 Markov E=    -395.7388049     t=   489959.5
Qu     120948 E=     -385.5403564828 steps=  687 RMS= 0.74786E-03 Markov E=    -395.7388049     t=   489962.2
Qu     120949 E=     -397.9290142809 steps=  634 RMS= 0.78491E-03 Markov E=    -395.7388049     t=   489964.6
WARNING - Quench  120950  did not converge
Qu     120950 E=   574029.2917811821 steps=10000 RMS= 0.30302E-01 Markov E=    -397.9290143     t=   490020.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     120951 E=     -396.5534069277 steps=  601 RMS= 0.87466E-03 Markov E=    -397.9290143     t=   490023.1
Qu     120952 E=     -397.7150955697 steps=  360 RMS= 0.82266E-03 Markov E=    -397.9290143     t=   490024.2
Qu     120953 E=     -376.7960645971 steps=  772 RMS= 0.91752E-03 Markov E=    -397.7150956     t=   490027.4
Qu     120954 E=     -381.4415953595 steps=  571 RMS= 0.86564E-03 Markov E=    -397.7150956     t=   490029.5
Qu     120955 E=     -394.1247419990 steps=  491 RMS= 0.93898E-03 Markov E=    -397.7150956     t=   490031.1
Qu     120956 E=     -396.8416178320 steps=  421 RMS= 0.65545E-03 Markov E=    -397.7150956     t=   490032.4
Qu     120957 E=     -368.5010344607 steps=  785 RMS= 0.79101E-03 Markov E=    -396.8416178     t=   490035.5
Qu     120958 E=     -397.4799709023 steps=  621 RMS= 0.96992E-03 Markov E=    -396.8416178     t=   490037.9
Qu     120959 E=     1593.9665575494 steps=  960 RMS= 0.86012E-03 Markov E=    -397.4799709     t=   490042.1
Qu     120960 E=     -385.2129412767 steps=  768 RMS= 0.83966E-03 Markov E=    -397.4799709     t=   490045.1
Qu     120961 E=     -381.3994360126 steps=  657 RMS= 0.92233E-03 Markov E=    -397.4799709     t=   490047.5
Qu     120962 E=     -386.3913922568 steps=  750 RMS= 0.84375E-03 Markov E=    -397.4799709     t=   490050.5
Qu     120963 E=     -397.4867885846 steps=  798 RMS= 0.82891E-03 Markov E=    -397.4799709     t=   490053.7
Qu     120964 E=     -392.0363486852 steps=  459 RMS= 0.78274E-03 Markov E=    -397.4867886     t=   490055.2
Qu     120965 E=     -389.8512824049 steps=  606 RMS= 0.91209E-03 Markov E=    -397.4867886     t=   490057.4
Qu     120966 E=     -393.7661696767 steps=  811 RMS= 0.78775E-03 Markov E=    -397.4867886     t=   490060.8
Qu     120967 E=     -397.9566122489 steps=  395 RMS= 0.79535E-03 Markov E=    -397.4867886     t=   490061.9
Qu     120968 E=     -344.5165827989 steps=  705 RMS= 0.89221E-03 Markov E=    -397.9566122     t=   490064.7
Qu     120969 E=     -387.1144686676 steps=  674 RMS= 0.92362E-03 Markov E=    -397.9566122     t=   490067.3
Qu     120970 E=     -378.6435275683 steps=  683 RMS= 0.85319E-03 Markov E=    -397.9566122     t=   490069.9
Qu     120971 E=     -392.6887809409 steps=  511 RMS= 0.97554E-03 Markov E=    -397.9566122     t=   490071.6
Qu     120972 E=     -397.9565910143 steps=  328 RMS= 0.94013E-03 Markov E=    -397.9566122     t=   490072.5
Qu     120973 E=     -386.2029377579 steps=  528 RMS= 0.95893E-03 Markov E=    -397.9565910     t=   490074.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  120974  did not converge
Qu     120974 E=   404216.2642769589 steps= 5315 RMS= 0.36143E-02 Markov E=    -397.9565910     t=   490103.8
Qu     120975 E=     -393.9535167302 steps=  504 RMS= 0.87099E-03 Markov E=    -397.9565910     t=   490105.5
Qu     120976 E=     -382.5642320100 steps=  637 RMS= 0.92637E-03 Markov E=    -397.9565910     t=   490107.9
Qu     120977 E=     -378.8977808392 steps=  741 RMS= 0.42197E-03 Markov E=    -397.9565910     t=   490110.8
Qu     120978 E=     -392.6887338130 steps=  520 RMS= 0.91406E-03 Markov E=    -397.9565910     t=   490112.5
Qu     120979 E=     -381.5897931129 steps=  859 RMS= 0.88762E-03 Markov E=    -392.6887338     t=   490116.0
Qu     120980 E=     -397.9164457016 steps=  352 RMS= 0.96491E-03 Markov E=    -392.6887338     t=   490117.0
Qu     120981 E=     -397.9165098226 steps=  466 RMS= 0.83293E-03 Markov E=    -397.9164457     t=   490118.5
Qu     120982 E=     -382.7651288376 steps=  933 RMS= 0.66686E-03 Markov E=    -397.9165098     t=   490122.4
Qu     120983 E=     -382.0939108007 steps=  634 RMS= 0.95217E-03 Markov E=    -397.9165098     t=   490124.7
Qu     120984 E=     -392.6887422571 steps=  481 RMS= 0.68384E-03 Markov E=    -397.9165098     t=   490126.2
Qu     120985 E=     -389.6422093673 steps=  489 RMS= 0.86050E-03 Markov E=    -397.9165098     t=   490127.8
Qu     120986 E=     -389.6422599648 steps=  765 RMS= 0.79459E-03 Markov E=    -397.9165098     t=   490130.9
Qu     120987 E=     2115.9645674224 steps= 1037 RMS= 0.78732E-03 Markov E=    -397.9165098     t=   490135.6
Qu     120988 E=     -381.9451414347 steps=  647 RMS= 0.91246E-03 Markov E=    -397.9165098     t=   490138.1
Qu     120989 E=     -375.0462232747 steps=  773 RMS= 0.88300E-03 Markov E=    -397.9165098     t=   490141.2
Qu     120990 E=     -397.9164607870 steps=  365 RMS= 0.82391E-03 Markov E=    -397.9165098     t=   490142.2
Qu     120991 E=     -385.9833055257 steps=  409 RMS= 0.86438E-03 Markov E=    -397.9164608     t=   490143.5
Qu     120992 E=     2115.1370041481 steps=  969 RMS= 0.56224E-03 Markov E=    -397.9164608     t=   490147.7
Qu     120993 E=     -376.6072118954 steps=  598 RMS= 0.91267E-03 Markov E=    -397.9164608     t=   490149.8
Qu     120994 E=     -379.2537622266 steps=  745 RMS= 0.87047E-03 Markov E=    -397.9164608     t=   490152.7
Qu     120995 E=     2117.2160894162 steps=  808 RMS= 0.90518E-03 Markov E=    -397.9164608     t=   490156.1
Qu     120996 E=     -397.9566031973 steps=  370 RMS= 0.87280E-03 Markov E=    -397.9164608     t=   490157.1
Qu     120997 E=     -395.5964698258 steps=  597 RMS= 0.87794E-03 Markov E=    -397.9566032     t=   490159.4
Qu     120998 E=     -392.5443113369 steps= 1397 RMS= 0.89649E-03 Markov E=    -397.9566032     t=   490166.1
Qu     120999 E=     3278.2397826352 steps=  487 RMS= 0.88337E-03 Markov E=    -397.9566032     t=   490167.8
Qu     121000 E=     -397.9566120698 steps=  402 RMS= 0.86610E-03 Markov E=    -397.9566032     t=   490169.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     121001 E=     -391.8216479178 steps=  647 RMS= 0.98271E-03 Markov E=    -397.9566121     t=   490171.6
Qu     121002 E=     -397.9565875868 steps=  398 RMS= 0.76748E-03 Markov E=    -397.9566121     t=   490172.9
Qu     121003 E=     -387.8739190809 steps=  479 RMS= 0.92001E-03 Markov E=    -397.9565876     t=   490174.5
Qu     121004 E=     -393.9490474777 steps=  530 RMS= 0.84146E-03 Markov E=    -397.9565876     t=   490176.3
Qu     121005 E=     -397.9565800238 steps=  378 RMS= 0.77689E-03 Markov E=    -397.9565876     t=   490177.4
Qu     121006 E=     -385.0832969700 steps=  652 RMS= 0.90878E-03 Markov E=    -397.9565800     t=   490179.9
Qu     121007 E=     -390.5624995980 steps=  716 RMS= 0.88212E-03 Markov E=    -397.9565800     t=   490182.9
Qu     121008 E=     -378.2282175216 steps=  912 RMS= 0.88650E-03 Markov E=    -397.9565800     t=   490186.6
Qu     121009 E=     -381.8047099636 steps=  816 RMS= 0.88100E-03 Markov E=    -397.9565800     t=   490189.9
Qu     121010 E=     -383.7907634355 steps=  750 RMS= 0.89139E-03 Markov E=    -397.9565800     t=   490193.0
Qu     121011 E=     -397.9565685260 steps=  492 RMS= 0.91538E-03 Markov E=    -397.9565800     t=   490194.6
Qu     121012 E=     -388.3790782247 steps=  479 RMS= 0.92632E-03 Markov E=    -397.9565685     t=   490196.2
Qu     121013 E=     -397.9565832653 steps=  476 RMS= 0.96979E-03 Markov E=    -397.9565685     t=   490197.8
Qu     121014 E=     -393.9487140640 steps=  548 RMS= 0.80512E-03 Markov E=    -397.9565833     t=   490199.8
Qu     121015 E=     -381.3327446931 steps=  625 RMS= 0.87584E-03 Markov E=    -397.9565833     t=   490202.1
Qu     121016 E=     -390.6068311791 steps=  827 RMS= 0.76633E-03 Markov E=    -397.9565833     t=   490205.6
Qu     121017 E=     -375.5448856207 steps=  658 RMS= 0.95547E-03 Markov E=    -397.9565833     t=   490208.2
Qu     121018 E=     -376.6615705376 steps=  912 RMS= 0.96090E-03 Markov E=    -397.9565833     t=   490212.1
Qu     121019 E=     -388.4120642335 steps=  620 RMS= 0.98436E-03 Markov E=    -397.9565833     t=   490214.4
Qu     121020 E=     -388.3791649763 steps=  525 RMS= 0.75464E-03 Markov E=    -397.9565833     t=   490216.3
Qu     121021 E=     -385.3035153883 steps=  733 RMS= 0.93911E-03 Markov E=    -397.9565833     t=   490219.2
Qu     121022 E=     -385.0655710920 steps=  654 RMS= 0.74122E-03 Markov E=    -397.9565833     t=   490221.7
Qu     121023 E=     -393.9829635825 steps=  737 RMS= 0.92897E-03 Markov E=    -397.9565833     t=   490224.7
Qu     121024 E=     -396.8415862790 steps=  357 RMS= 0.88903E-03 Markov E=    -397.9565833     t=   490225.7
Qu     121025 E=     -380.4927153204 steps=  611 RMS= 0.69371E-03 Markov E=    -397.9565833     t=   490227.9
Qu     121026 E=     -383.5570019922 steps=  589 RMS= 0.93827E-03 Markov E=    -397.9565833     t=   490230.1
Qu     121027 E=     -392.9548916124 steps=  446 RMS= 0.95816E-03 Markov E=    -397.9565833     t=   490231.6
Qu     121028 E=     -390.4251419803 steps=  965 RMS= 0.96888E-03 Markov E=    -397.9565833     t=   490235.7
Qu     121029 E=     -386.2501781786 steps=  416 RMS= 0.92453E-03 Markov E=    -397.9565833     t=   490236.9
Qu     121030 E=     -397.7150849968 steps=  492 RMS= 0.85474E-03 Markov E=    -397.9565833     t=   490238.6
Qu     121031 E=     -382.1875568571 steps=  660 RMS= 0.71081E-03 Markov E=    -397.7150850     t=   490241.2
Qu     121032 E=     -380.2648472750 steps=  752 RMS= 0.95300E-03 Markov E=    -397.7150850     t=   490244.2
Qu     121033 E=     -397.2286508158 steps=  620 RMS= 0.83872E-03 Markov E=    -397.7150850     t=   490246.7
Qu     121034 E=     -374.3705123982 steps=  772 RMS= 0.81530E-03 Markov E=    -397.7150850     t=   490249.9
Qu     121035 E=     -388.5014995122 steps=  875 RMS= 0.61549E-03 Markov E=    -397.7150850     t=   490253.5
Qu     121036 E=     -394.1857209134 steps=  621 RMS= 0.93596E-03 Markov E=    -397.7150850     t=   490255.8
Qu     121037 E=     -396.1939889370 steps=  540 RMS= 0.90227E-03 Markov E=    -397.7150850     t=   490257.7
Qu     121038 E=     -379.6340204038 steps=  805 RMS= 0.74523E-03 Markov E=    -397.7150850     t=   490261.0
Qu     121039 E=     -397.4799367454 steps=  393 RMS= 0.84659E-03 Markov E=    -397.7150850     t=   490262.1
Qu     121040 E=     -397.4799218931 steps=  488 RMS= 0.90825E-03 Markov E=    -397.4799367     t=   490263.8
Qu     121041 E=     -394.8629947006 steps= 1078 RMS= 0.80748E-03 Markov E=    -397.4799219     t=   490268.6
Qu     121042 E=     -391.9092874927 steps=  842 RMS= 0.66614E-03 Markov E=    -397.4799219     t=   490272.1
Qu     121043 E=     -384.2815468747 steps=  674 RMS= 0.89124E-03 Markov E=    -397.4799219     t=   490274.6
Qu     121044 E=     -392.1369830434 steps=  506 RMS= 0.75817E-03 Markov E=    -397.4799219     t=   490276.4
Qu     121045 E=     -392.0363419989 steps=  626 RMS= 0.75815E-03 Markov E=    -397.4799219     t=   490278.8
Qu     121046 E=     -387.4026797156 steps=  926 RMS= 0.79146E-03 Markov E=    -397.4799219     t=   490282.8
Qu     121047 E=     -397.0889194493 steps=  487 RMS= 0.87559E-03 Markov E=    -397.4799219     t=   490284.5
Qu     121048 E=     -397.4799703350 steps=  557 RMS= 0.99426E-03 Markov E=    -397.0889194     t=   490286.5
Qu     121049 E=     -388.7535177957 steps=  664 RMS= 0.77785E-03 Markov E=    -397.4799703     t=   490289.0
Qu     121050 E=     -396.1937231396 steps=  715 RMS= 0.83511E-03 Markov E=    -397.4799703     t=   490291.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     121051 E=     -395.2947308512 steps=  672 RMS= 0.92107E-03 Markov E=    -396.1937231     t=   490294.5
WARNING - Quench  121052  did not converge
Qu     121052 E=   973165.4296311819 steps=10000 RMS=  2.6434     Markov E=    -396.1937231     t=   490351.2
Qu     121053 E=     -396.1966523591 steps=  729 RMS= 0.72305E-03 Markov E=    -396.1937231     t=   490354.2
Qu     121054 E=     -392.3467346826 steps=  566 RMS= 0.93906E-03 Markov E=    -396.1966524     t=   490356.3
Qu     121055 E=     -382.0856792561 steps=  824 RMS= 0.92519E-03 Markov E=    -396.1966524     t=   490359.7
Qu     121056 E=     -378.3896147505 steps=  401 RMS= 0.67105E-03 Markov E=    -396.1966524     t=   490360.9
Qu     121057 E=     -397.9164437576 steps=  364 RMS= 0.95273E-03 Markov E=    -396.1966524     t=   490361.9
Qu     121058 E=     -397.9164296127 steps=  870 RMS= 0.91816E-03 Markov E=    -397.9164438     t=   490365.8
Qu     121059 E=     -379.3690757039 steps=  499 RMS= 0.93611E-03 Markov E=    -397.9164296     t=   490367.4
Qu     121060 E=     -392.6887663927 steps=  466 RMS= 0.78416E-03 Markov E=    -397.9164296     t=   490368.9
Qu     121061 E=     -377.5765818946 steps=  951 RMS= 0.68815E-03 Markov E=    -397.9164296     t=   490373.2
Qu     121062 E=     -392.6084908242 steps=  461 RMS= 0.95003E-03 Markov E=    -397.9164296     t=   490374.7
Qu     121063 E=     -388.1634914812 steps=  758 RMS= 0.98321E-03 Markov E=    -397.9164296     t=   490377.8
Qu     121064 E=     -397.9565486117 steps=  464 RMS= 0.95071E-03 Markov E=    -397.9164296     t=   490379.3
Qu     121065 E=     2984.3618915742 steps= 1157 RMS= 0.70286E-03 Markov E=    -397.9565486     t=   490384.7
Qu     121066 E=     -387.8916986317 steps=  622 RMS= 0.67056E-03 Markov E=    -397.9565486     t=   490387.1
Qu     121067 E=     -397.9570815717 steps=  703 RMS= 0.89942E-03 Markov E=    -397.9565486     t=   490390.0
Qu     121068 E=     -392.3406144811 steps=  564 RMS= 0.98585E-03 Markov E=    -397.9570816     t=   490392.1
Qu     121069 E=     -391.0873644382 steps=  741 RMS= 0.78156E-03 Markov E=    -397.9570816     t=   490395.1
Qu     121070 E=     -393.1468396421 steps=  708 RMS= 0.82121E-03 Markov E=    -397.9570816     t=   490398.0
Qu     121071 E=     -397.9566049385 steps=  556 RMS= 0.69843E-03 Markov E=    -397.9570816     t=   490400.1
Qu     121072 E=     -393.9486716372 steps=  592 RMS= 0.97990E-03 Markov E=    -397.9566049     t=   490402.3
Qu     121073 E=     -387.8916949915 steps=  854 RMS= 0.66609E-03 Markov E=    -393.9486716     t=   490406.0
Qu     121074 E=     -391.8147169491 steps=  571 RMS= 0.89636E-03 Markov E=    -393.9486716     t=   490408.1
Qu     121075 E=     -392.0816824468 steps=  705 RMS= 0.99830E-03 Markov E=    -393.9486716     t=   490411.0
Qu     121076 E=     -392.9897534925 steps=  960 RMS= 0.74710E-03 Markov E=    -392.0816824     t=   490415.1
Qu     121077 E=     -391.7425158830 steps=  604 RMS= 0.87768E-03 Markov E=    -392.9897535     t=   490417.3
Qu     121078 E=     -391.7440275124 steps=  768 RMS= 0.89966E-03 Markov E=    -391.7425159     t=   490420.5
Qu     121079 E=     -385.2790841169 steps=  574 RMS= 0.95913E-03 Markov E=    -391.7440275     t=   490422.6
Qu     121080 E=     -391.7424990400 steps=  643 RMS= 0.78397E-03 Markov E=    -391.7440275     t=   490425.1
Qu     121081 E=     -391.6101220694 steps=  519 RMS= 0.94604E-03 Markov E=    -391.7424990     t=   490426.9
Qu     121082 E=     -390.9446008848 steps=  483 RMS= 0.92230E-03 Markov E=    -391.6101221     t=   490428.6
Qu     121083 E=     -391.2451901588 steps=  724 RMS= 0.93008E-03 Markov E=    -390.9446009     t=   490431.6
Qu     121084 E=     -388.7118968751 steps=  742 RMS= 0.83548E-03 Markov E=    -391.2451902     t=   490434.6
Qu     121085 E=     -378.1780111243 steps=  699 RMS= 0.91189E-03 Markov E=    -388.7118969     t=   490437.4
Qu     121086 E=     -388.7118951159 steps=  372 RMS= 0.89721E-03 Markov E=    -388.7118969     t=   490438.4
Qu     121087 E=     -388.7118867870 steps=  409 RMS= 0.85200E-03 Markov E=    -388.7118951     t=   490439.6
Qu     121088 E=     -394.4412945967 steps=  541 RMS= 0.98971E-03 Markov E=    -388.7118868     t=   490441.5
Qu     121089 E=     -387.8812671099 steps=  840 RMS= 0.59058E-03 Markov E=    -394.4412946     t=   490445.0
Qu     121090 E=     -392.1269462030 steps=  622 RMS= 0.72905E-03 Markov E=    -394.4412946     t=   490447.3
Qu     121091 E=     -392.1268740801 steps=  552 RMS= 0.93387E-03 Markov E=    -394.4412946     t=   490449.3
Qu     121092 E=     -394.4412918312 steps=  504 RMS= 0.76402E-03 Markov E=    -392.1268741     t=   490451.0
Qu     121093 E=     -394.4412203988 steps=  412 RMS= 0.98381E-03 Markov E=    -394.4412918     t=   490452.3
Qu     121094 E=     -394.4412770641 steps=  493 RMS= 0.92885E-03 Markov E=    -394.4412204     t=   490453.9
Qu     121095 E=     -387.3096802407 steps=  593 RMS= 0.92999E-03 Markov E=    -394.4412771     t=   490456.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121096  did not converge
Qu     121096 E=     -385.0764337807 steps=  990 RMS= 0.18616E-02 Markov E=    -394.4412771     t=   490460.4
Qu     121097 E=     -394.4412680849 steps=  503 RMS= 0.86525E-03 Markov E=    -394.4412771     t=   490462.1
Qu     121098 E=     -394.4412698141 steps=  420 RMS= 0.97613E-03 Markov E=    -394.4412681     t=   490463.3
Qu     121099 E=     -394.4412792853 steps=  394 RMS= 0.85687E-03 Markov E=    -394.4412698     t=   490464.5
Qu     121100 E=     -383.1882317690 steps=  696 RMS= 0.91495E-03 Markov E=    -394.4412793     t=   490467.2
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     121101 E=     -394.4412372922 steps=  447 RMS= 0.83091E-03 Markov E=    -394.4412793     t=   490468.6
Qu     121102 E=     -394.4412896497 steps=  454 RMS= 0.98316E-03 Markov E=    -394.4412373     t=   490470.1
Qu     121103 E=     -394.4412579753 steps=  482 RMS= 0.92239E-03 Markov E=    -394.4412896     t=   490471.6
Qu     121104 E=     -379.6279816794 steps=  746 RMS= 0.80913E-03 Markov E=    -394.4412580     t=   490474.5
Qu     121105 E=     -392.4133345536 steps=  610 RMS= 0.87031E-03 Markov E=    -394.4412580     t=   490476.6
Qu     121106 E=     -388.8874704336 steps=  856 RMS= 0.71408E-03 Markov E=    -394.4412580     t=   490480.2
Qu     121107 E=     -394.4412884841 steps=  593 RMS= 0.84364E-03 Markov E=    -394.4412580     t=   490482.4
Qu     121108 E=     -394.4412494381 steps=  445 RMS= 0.98425E-03 Markov E=    -394.4412885     t=   490483.7
Qu     121109 E=     -394.4412734443 steps=  364 RMS= 0.94203E-03 Markov E=    -394.4412494     t=   490484.7
Qu     121110 E=     -387.8812381500 steps=  688 RMS= 0.91833E-03 Markov E=    -394.4412734     t=   490487.3
Qu     121111 E=     -387.4022333700 steps=  753 RMS= 0.99941E-03 Markov E=    -394.4412734     t=   490490.3
Qu     121112 E=     -394.4412521209 steps=  473 RMS= 0.92425E-03 Markov E=    -394.4412734     t=   490491.8
Qu     121113 E=     -382.9982493893 steps=  567 RMS= 0.78408E-03 Markov E=    -394.4412521     t=   490493.7
Qu     121114 E=     2106.4400458267 steps=  740 RMS= 0.83967E-03 Markov E=    -394.4412521     t=   490496.7
Qu     121115 E=     -392.1277980786 steps=  660 RMS= 0.91588E-03 Markov E=    -394.4412521     t=   490499.3
Qu     121116 E=     -387.8812699386 steps=  787 RMS= 0.98956E-03 Markov E=    -394.4412521     t=   490502.4
Qu     121117 E=     -394.4412883876 steps=  363 RMS= 0.69201E-03 Markov E=    -394.4412521     t=   490503.4
Qu     121118 E=     -387.9610771312 steps=  587 RMS= 0.89624E-03 Markov E=    -394.4412884     t=   490505.5
Qu     121119 E=     -388.9940639437 steps=  533 RMS= 0.85263E-03 Markov E=    -394.4412884     t=   490507.3
Qu     121120 E=     -394.4414701999 steps=  421 RMS= 0.96441E-03 Markov E=    -394.4412884     t=   490508.6
Qu     121121 E=     -383.9202264214 steps=  530 RMS= 0.64272E-03 Markov E=    -394.4414702     t=   490510.4
Qu     121122 E=     -388.9940792036 steps=  446 RMS= 0.90380E-03 Markov E=    -394.4414702     t=   490511.8
Qu     121123 E=     -394.4412843021 steps=  369 RMS= 0.96986E-03 Markov E=    -394.4414702     t=   490512.8
Qu     121124 E=     -394.4412104310 steps=  351 RMS= 0.95036E-03 Markov E=    -394.4412843     t=   490513.7
Qu     121125 E=     -392.4221398004 steps=  642 RMS= 0.86622E-03 Markov E=    -394.4412104     t=   490516.0
Qu     121126 E=     -394.4412791314 steps=  398 RMS= 0.94724E-03 Markov E=    -394.4412104     t=   490517.2
Qu     121127 E=     2103.0847123789 steps=  574 RMS= 0.87835E-03 Markov E=    -394.4412791     t=   490519.2
Qu     121128 E=     -388.9940617975 steps=  472 RMS= 0.78910E-03 Markov E=    -394.4412791     t=   490520.7
Qu     121129 E=     -394.4412497869 steps=  387 RMS= 0.89467E-03 Markov E=    -394.4412791     t=   490521.8
Qu     121130 E=     -394.4412697407 steps=  417 RMS= 0.94758E-03 Markov E=    -394.4412498     t=   490523.1
Qu     121131 E=     -394.4412633165 steps=  428 RMS= 0.81965E-03 Markov E=    -394.4412697     t=   490524.4
Qu     121132 E=     -394.4412659866 steps=  469 RMS= 0.92616E-03 Markov E=    -394.4412633     t=   490525.9
Qu     121133 E=     -394.4412837876 steps=  429 RMS= 0.92750E-03 Markov E=    -394.4412660     t=   490527.2
Qu     121134 E=     3289.7659425933 steps=  512 RMS= 0.95160E-03 Markov E=    -394.4412838     t=   490528.9
Qu     121135 E=     -394.4412599518 steps=  529 RMS= 0.86939E-03 Markov E=    -394.4412838     t=   490530.8
Qu     121136 E=     -384.5365932715 steps=  540 RMS= 0.93602E-03 Markov E=    -394.4412600     t=   490532.6
Qu     121137 E=     -394.4412815850 steps=  466 RMS= 0.95939E-03 Markov E=    -394.4412600     t=   490534.1
Qu     121138 E=     -395.2120984495 steps=  494 RMS= 0.88916E-03 Markov E=    -394.4412816     t=   490535.8
Qu     121139 E=     -388.3855646577 steps=  676 RMS= 0.73742E-03 Markov E=    -395.2120984     t=   490538.4
Qu     121140 E=     5034.5935005011 steps=  653 RMS= 0.77040E-03 Markov E=    -395.2120984     t=   490540.9
Qu     121141 E=     -395.2148035752 steps=  488 RMS= 0.88212E-03 Markov E=    -395.2120984     t=   490542.5
Qu     121142 E=     -395.2120982940 steps=  427 RMS= 0.83707E-03 Markov E=    -395.2148036     t=   490543.8
Qu     121143 E=     -385.2558372323 steps=  487 RMS= 0.81886E-03 Markov E=    -395.2120983     t=   490545.4
Qu     121144 E=     -392.5454621029 steps=  516 RMS= 0.95883E-03 Markov E=    -395.2120983     t=   490547.2
Qu     121145 E=     -390.2050023159 steps=  722 RMS= 0.97633E-03 Markov E=    -395.2120983     t=   490550.1
Qu     121146 E=     -395.2121140654 steps=  479 RMS= 0.99893E-03 Markov E=    -395.2120983     t=   490551.6
Qu     121147 E=     -395.2120934169 steps=  455 RMS= 0.97101E-03 Markov E=    -395.2121141     t=   490553.1
Qu     121148 E=     -395.2120522382 steps=  476 RMS= 0.97377E-03 Markov E=    -395.2120934     t=   490554.6
Qu     121149 E=     -389.4118305033 steps=  634 RMS= 0.93212E-03 Markov E=    -395.2120522     t=   490557.0
Qu     121150 E=     -395.2121234619 steps=  448 RMS= 0.88495E-03 Markov E=    -395.2120522     t=   490558.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     121151 E=     -378.0037225512 steps=  494 RMS= 0.90127E-03 Markov E=    -395.2121235     t=   490560.1
Qu     121152 E=     -395.2120592084 steps=  485 RMS= 0.96455E-03 Markov E=    -395.2121235     t=   490561.7
Qu     121153 E=     -387.9749770185 steps=  418 RMS= 0.96488E-03 Markov E=    -395.2120592     t=   490563.0
Qu     121154 E=     -388.8703467930 steps=  542 RMS= 0.96255E-03 Markov E=    -395.2120592     t=   490564.8
Qu     121155 E=     -388.8703835356 steps=  585 RMS= 0.95953E-03 Markov E=    -395.2120592     t=   490566.9
Qu     121156 E=     -395.2120591089 steps=  651 RMS= 0.83933E-03 Markov E=    -395.2120592     t=   490569.3
Qu     121157 E=     -390.9827092845 steps=  486 RMS= 0.84341E-03 Markov E=    -395.2120591     t=   490570.9
Qu     121158 E=     -395.2121112305 steps=  429 RMS= 0.99373E-03 Markov E=    -395.2120591     t=   490572.2
Qu     121159 E=     -395.2120381431 steps=  620 RMS= 0.95707E-03 Markov E=    -395.2121112     t=   490574.4
Qu     121160 E=     -386.3618383295 steps=  425 RMS= 0.99899E-03 Markov E=    -395.2120381     t=   490575.7
Qu     121161 E=     -395.2121109636 steps=  677 RMS= 0.93902E-03 Markov E=    -395.2120381     t=   490578.3
Qu     121162 E=     -381.3440215804 steps=  524 RMS= 0.92192E-03 Markov E=    -395.2121110     t=   490580.0
Qu     121163 E=     -392.4188094735 steps=  749 RMS= 0.89503E-03 Markov E=    -395.2121110     t=   490583.1
Qu     121164 E=     -395.2121225622 steps=  419 RMS= 0.76115E-03 Markov E=    -395.2121110     t=   490584.3
Qu     121165 E=     -395.6566141477 steps=  847 RMS= 0.95381E-03 Markov E=    -395.2121226     t=   490587.9
Qu     121166 E=     -393.3934042481 steps=  434 RMS= 0.95986E-03 Markov E=    -395.6566141     t=   490589.3
Qu     121167 E=     -381.4597586133 steps=  514 RMS= 0.93876E-03 Markov E=    -395.6566141     t=   490591.1
Qu     121168 E=     -384.7513522722 steps=  837 RMS= 0.70849E-03 Markov E=    -395.6566141     t=   490594.5
Qu     121169 E=     -377.7794098004 steps=  696 RMS= 0.81896E-03 Markov E=    -395.6566141     t=   490597.2
Qu     121170 E=     -378.9723806114 steps= 1015 RMS= 0.80402E-03 Markov E=    -395.6566141     t=   490601.5
Qu     121171 E=     -381.1055254987 steps=  669 RMS= 0.82162E-03 Markov E=    -395.6566141     t=   490604.1
Qu     121172 E=     -393.3903165042 steps=  573 RMS= 0.81661E-03 Markov E=    -395.6566141     t=   490606.1
Qu     121173 E=     -383.6638791600 steps=  707 RMS= 0.93677E-03 Markov E=    -395.6566141     t=   490608.9
Qu     121174 E=     -388.9370320223 steps=  480 RMS= 0.98436E-03 Markov E=    -395.6566141     t=   490610.4
Qu     121175 E=     -387.1796403994 steps=  531 RMS= 0.94979E-03 Markov E=    -395.6566141     t=   490612.2
Qu     121176 E=     -395.6565589616 steps=  302 RMS= 0.98601E-03 Markov E=    -395.6566141     t=   490613.0
Qu     121177 E=     -393.0838775617 steps=  445 RMS= 0.98032E-03 Markov E=    -395.6565590     t=   490614.3
Qu     121178 E=     -393.0838555646 steps=  409 RMS= 0.99828E-03 Markov E=    -393.0838776     t=   490615.5
Qu     121179 E=     -375.5230511096 steps=  643 RMS= 0.79049E-03 Markov E=    -393.0838556     t=   490617.9
Qu     121180 E=     -389.2324215874 steps=  767 RMS= 0.93123E-03 Markov E=    -393.0838556     t=   490620.9
Qu     121181 E=     -395.0758502264 steps=  402 RMS= 0.88466E-03 Markov E=    -393.0838556     t=   490622.1
Qu     121182 E=     -393.0838885403 steps=  481 RMS= 0.93787E-03 Markov E=    -395.0758502     t=   490623.6
Qu     121183 E=     -384.6577941511 steps=  616 RMS= 0.78971E-03 Markov E=    -395.0758502     t=   490625.9
Qu     121184 E=     2094.8601445166 steps=  570 RMS= 0.82400E-03 Markov E=    -395.0758502     t=   490628.0
Qu     121185 E=     -383.2194688297 steps=  629 RMS= 0.95386E-03 Markov E=    -395.0758502     t=   490630.3
Qu     121186 E=     -391.5341725216 steps=  489 RMS= 0.80724E-03 Markov E=    -395.0758502     t=   490631.9
Qu     121187 E=     -387.0354110606 steps=  330 RMS= 0.99503E-03 Markov E=    -395.0758502     t=   490632.8
Qu     121188 E=     -379.6899863203 steps=  821 RMS= 0.92328E-03 Markov E=    -395.0758502     t=   490635.9
Qu     121189 E=     -393.0838846892 steps=  448 RMS= 0.72262E-03 Markov E=    -395.0758502     t=   490637.3
Qu     121190 E=     -387.8739045206 steps=  442 RMS= 0.99496E-03 Markov E=    -395.0758502     t=   490638.6
Qu     121191 E=     -380.5857929316 steps=  942 RMS= 0.84774E-03 Markov E=    -395.0758502     t=   490642.5
Qu     121192 E=     -388.0869905981 steps=  725 RMS= 0.76814E-03 Markov E=    -395.0758502     t=   490645.3
Qu     121193 E=     -388.0909628051 steps=  820 RMS= 0.97169E-03 Markov E=    -395.0758502     t=   490648.6
Qu     121194 E=     2122.8667034139 steps=  653 RMS= 0.76777E-03 Markov E=    -395.0758502     t=   490651.2
Qu     121195 E=     -383.7380264835 steps=  652 RMS= 0.80400E-03 Markov E=    -395.0758502     t=   490653.7
Qu     121196 E=     2939.8354922499 steps=  492 RMS= 0.82692E-03 Markov E=    -395.0758502     t=   490655.3
Qu     121197 E=     -382.7839367470 steps=  385 RMS= 0.98199E-03 Markov E=    -395.0758502     t=   490656.5
Qu     121198 E=     -395.0758243649 steps=  316 RMS= 0.95631E-03 Markov E=    -395.0758502     t=   490657.3
Qu     121199 E=     -391.1718347230 steps=  393 RMS= 0.75982E-03 Markov E=    -395.0758244     t=   490658.4
Qu     121200 E=     -387.4007930392 steps=  607 RMS= 0.76998E-03 Markov E=    -395.0758244     t=   490660.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     121201 E=     2111.8672527967 steps=  473 RMS= 0.97100E-03 Markov E=    -395.0758244     t=   490662.2
Qu     121202 E=     -393.0838799936 steps=  560 RMS= 0.78677E-03 Markov E=    -395.0758244     t=   490664.2
Qu     121203 E=     -381.2764695119 steps=  754 RMS= 0.76790E-03 Markov E=    -393.0838800     t=   490667.1
Qu     121204 E=     -385.7707108279 steps=  783 RMS= 0.98252E-03 Markov E=    -393.0838800     t=   490670.1
Qu     121205 E=     -381.8047589144 steps=  626 RMS= 0.71525E-03 Markov E=    -393.0838800     t=   490672.4
Qu     121206 E=     -393.3963377542 steps=  476 RMS= 0.94442E-03 Markov E=    -393.0838800     t=   490673.9
Qu     121207 E=     3290.5778708814 steps=  767 RMS= 0.83287E-03 Markov E=    -393.3963378     t=   490677.0
Qu     121208 E=     -393.3962467739 steps=  377 RMS= 0.97705E-03 Markov E=    -393.3963378     t=   490678.0
Qu     121209 E=     -390.0985578697 steps=  467 RMS= 0.74184E-03 Markov E=    -393.3962468     t=   490679.5
Qu     121210 E=     -383.1031363700 steps=  672 RMS= 0.85268E-03 Markov E=    -393.3962468     t=   490682.1
Qu     121211 E=     -394.8264091217 steps=  366 RMS= 0.99396E-03 Markov E=    -393.3962468     t=   490683.1
Qu     121212 E=     -384.9625500245 steps=  509 RMS= 0.97191E-03 Markov E=    -394.8264091     t=   490684.8
Qu     121213 E=     -390.8552743303 steps=  499 RMS= 0.99183E-03 Markov E=    -394.8264091     t=   490686.5
Qu     121214 E=     -383.5976977205 steps=  788 RMS= 0.99832E-03 Markov E=    -394.8264091     t=   490689.8
Qu     121215 E=     -393.3963468854 steps=  467 RMS= 0.75686E-03 Markov E=    -394.8264091     t=   490691.3
Qu     121216 E=     -393.3962615986 steps=  408 RMS= 0.91730E-03 Markov E=    -393.3963469     t=   490692.6
Qu     121217 E=     -384.3575005551 steps=  468 RMS= 0.86441E-03 Markov E=    -393.3962616     t=   490694.1
Qu     121218 E=     -380.6199558683 steps=  704 RMS= 0.86968E-03 Markov E=    -393.3962616     t=   490696.9
Qu     121219 E=     -378.5346963992 steps=  856 RMS= 0.99947E-03 Markov E=    -393.3962616     t=   490700.5
Qu     121220 E=     -388.1144179023 steps=  625 RMS= 0.99379E-03 Markov E=    -393.3962616     t=   490702.9
Qu     121221 E=     -380.4259907434 steps=  719 RMS= 0.97081E-03 Markov E=    -393.3962616     t=   490705.6
Qu     121222 E=     -389.8312908505 steps=  637 RMS= 0.93459E-03 Markov E=    -393.3962616     t=   490708.1
Qu     121223 E=     -379.9229224989 steps=  541 RMS= 0.78703E-03 Markov E=    -393.3962616     t=   490710.0
Qu     121224 E=     -393.3973677689 steps=  465 RMS= 0.96904E-03 Markov E=    -393.3962616     t=   490711.5
Qu     121225 E=     -387.9109294038 steps=  666 RMS= 0.85117E-03 Markov E=    -393.3973678     t=   490714.0
Qu     121226 E=     2113.3456887109 steps=  746 RMS= 0.96045E-03 Markov E=    -393.3973678     t=   490717.0
Qu     121227 E=     -393.3963599975 steps=  462 RMS= 0.86882E-03 Markov E=    -393.3973678     t=   490718.5
Qu     121228 E=     -393.3963564727 steps=  536 RMS= 0.95358E-03 Markov E=    -393.3963600     t=   490720.3
Qu     121229 E=     -393.3962836169 steps=  405 RMS= 0.93829E-03 Markov E=    -393.3963565     t=   490721.5
Qu     121230 E=     -384.4143240674 steps=  618 RMS= 0.80780E-03 Markov E=    -393.3962836     t=   490723.8
Qu     121231 E=     -393.3963542116 steps=  762 RMS= 0.96661E-03 Markov E=    -393.3962836     t=   490726.9
Qu     121232 E=     -393.3963412097 steps=  794 RMS= 0.90263E-03 Markov E=    -393.3963542     t=   490730.2
Qu     121233 E=     -393.3963622872 steps=  479 RMS= 0.79621E-03 Markov E=    -393.3963412     t=   490731.8
Qu     121234 E=     -393.3962613040 steps=  403 RMS= 0.76918E-03 Markov E=    -393.3963623     t=   490733.0
Qu     121235 E=     -384.3657434783 steps=  435 RMS= 0.73516E-03 Markov E=    -393.3962613     t=   490734.3
Qu     121236 E=     -378.4590657484 steps=  410 RMS= 0.89805E-03 Markov E=    -393.3962613     t=   490735.6
Qu     121237 E=     -382.8356291597 steps=  469 RMS= 0.92704E-03 Markov E=    -393.3962613     t=   490737.1
Qu     121238 E=     -388.8703433959 steps=  674 RMS= 0.99072E-03 Markov E=    -393.3962613     t=   490739.6
Qu     121239 E=     -393.3962710010 steps=  646 RMS= 0.99167E-03 Markov E=    -393.3962613     t=   490742.1
Qu     121240 E=     -388.9014823136 steps=  485 RMS= 0.86263E-03 Markov E=    -393.3962710     t=   490743.7
Qu     121241 E=     -392.5723732125 steps=  656 RMS= 0.95903E-03 Markov E=    -393.3962710     t=   490746.3
Qu     121242 E=     -387.6703323111 steps=  518 RMS= 0.99455E-03 Markov E=    -393.3962710     t=   490748.1
Qu     121243 E=     -393.3962907577 steps=  425 RMS= 0.97575E-03 Markov E=    -393.3962710     t=   490749.4
Qu     121244 E=     -387.9110014161 steps=  501 RMS= 0.85460E-03 Markov E=    -393.3962908     t=   490751.0
Qu     121245 E=     -393.3963308367 steps=  366 RMS= 0.82687E-03 Markov E=    -393.3962908     t=   490752.1
Qu     121246 E=     -390.8554204970 steps=  420 RMS= 0.80995E-03 Markov E=    -393.3963308     t=   490753.3
Qu     121247 E=     -388.5728997504 steps=  515 RMS= 0.99613E-03 Markov E=    -390.8554205     t=   490755.0
Qu     121248 E=     -389.6390626731 steps=  490 RMS= 0.97167E-03 Markov E=    -388.5728998     t=   490756.6
Qu     121249 E=     -380.9268056697 steps=  576 RMS= 0.99180E-03 Markov E=    -389.6390627     t=   490758.6
Qu     121250 E=     -386.7402963945 steps= 1089 RMS= 0.96977E-03 Markov E=    -389.6390627     t=   490763.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     121251 E=     -386.2015289871 steps=  952 RMS= 0.99618E-03 Markov E=    -386.7402964     t=   490767.3
Qu     121252 E=     -389.8907704121 steps=  572 RMS= 0.96246E-03 Markov E=    -386.2015290     t=   490769.3
Qu     121253 E=     -381.3177539965 steps=  780 RMS= 0.70098E-03 Markov E=    -389.8907704     t=   490772.3
Qu     121254 E=     -383.0628223036 steps=  684 RMS= 0.91556E-03 Markov E=    -389.8907704     t=   490774.9
Qu     121255 E=     -382.1179762735 steps= 1024 RMS= 0.99517E-03 Markov E=    -389.8907704     t=   490779.3
Qu     121256 E=     -389.8907506631 steps=  606 RMS= 0.85458E-03 Markov E=    -389.8907704     t=   490781.4
Qu     121257 E=     -384.3564833624 steps=  860 RMS= 0.75756E-03 Markov E=    -389.8907507     t=   490784.9
Qu     121258 E=     -390.2663929010 steps=  664 RMS= 0.80604E-03 Markov E=    -389.8907507     t=   490787.3
Qu     121259 E=     -390.2647708019 steps=  574 RMS= 0.85726E-03 Markov E=    -390.2663929     t=   490789.3
Qu     121260 E=     -390.2659958073 steps=  688 RMS= 0.83811E-03 Markov E=    -390.2647708     t=   490791.9
Qu     121261 E=     -390.2647481878 steps=  383 RMS= 0.96887E-03 Markov E=    -390.2659958     t=   490793.0
Qu     121262 E=     -384.3564109564 steps=  803 RMS= 0.96560E-03 Markov E=    -390.2647482     t=   490796.1
Qu     121263 E=     -387.8018864861 steps=  948 RMS= 0.90778E-03 Markov E=    -390.2647482     t=   490800.0
Qu     121264 E=     -385.9244744427 steps=  620 RMS= 0.96061E-03 Markov E=    -387.8018865     t=   490802.3
Qu     121265 E=     -387.7826331641 steps=  654 RMS= 0.82636E-03 Markov E=    -387.8018865     t=   490804.7
Qu     121266 E=     -388.4024447820 steps=  767 RMS= 0.65491E-03 Markov E=    -387.7826332     t=   490807.7
Qu     121267 E=     -388.4035624754 steps=  752 RMS= 0.87562E-03 Markov E=    -388.4024448     t=   490810.5
Qu     121268 E=     3282.0331142839 steps= 1154 RMS= 0.84099E-03 Markov E=    -388.4035625     t=   490815.4
Qu     121269 E=     -380.7163083698 steps=  729 RMS= 0.83658E-03 Markov E=    -388.4035625     t=   490818.3
Qu     121270 E=     -388.4023884455 steps=  489 RMS= 0.91787E-03 Markov E=    -388.4035625     t=   490819.8
Qu     121271 E=     -388.4024576077 steps=  576 RMS= 0.87859E-03 Markov E=    -388.4023884     t=   490821.8
Qu     121272 E=     -388.4024085487 steps=  634 RMS= 0.76085E-03 Markov E=    -388.4024576     t=   490824.1
Qu     121273 E=     -385.5547195816 steps= 1101 RMS= 0.86952E-03 Markov E=    -388.4024085     t=   490829.0
Qu     121274 E=     -388.4025093801 steps=  489 RMS= 0.78871E-03 Markov E=    -388.4024085     t=   490830.6
Qu     121275 E=     -388.1202116542 steps=  877 RMS= 0.55891E-03 Markov E=    -388.4025094     t=   490834.3
Qu     121276 E=     -387.8738551548 steps=  579 RMS= 0.91346E-03 Markov E=    -388.1202117     t=   490836.4
Qu     121277 E=     -389.1727348388 steps=  815 RMS= 0.64147E-03 Markov E=    -387.8738552     t=   490839.8
Qu     121278 E=     -389.1750376962 steps=  568 RMS= 0.76890E-03 Markov E=    -389.1727348     t=   490841.9
Qu     121279 E=     -389.1749766089 steps=  691 RMS= 0.71392E-03 Markov E=    -389.1750377     t=   490844.7
Qu     121280 E=     2111.4026919708 steps=  866 RMS= 0.74924E-03 Markov E=    -389.1749766     t=   490848.4
Qu     121281 E=     -385.0228707197 steps=  758 RMS= 0.63525E-03 Markov E=    -389.1749766     t=   490851.4
Qu     121282 E=     -389.1751060311 steps=  641 RMS= 0.74347E-03 Markov E=    -389.1749766     t=   490853.8
Qu     121283 E=     -389.1750784201 steps=  641 RMS= 0.84603E-03 Markov E=    -389.1751060     t=   490856.3
Qu     121284 E=     -389.1750495189 steps=  507 RMS= 0.99041E-03 Markov E=    -389.1750784     t=   490857.9
Qu     121285 E=     -390.4809766711 steps=  703 RMS= 0.89084E-03 Markov E=    -389.1750495     t=   490860.6
Qu     121286 E=     -390.4808341959 steps=  724 RMS= 0.82805E-03 Markov E=    -390.4809767     t=   490863.5
Qu     121287 E=     -390.4809642530 steps=  505 RMS= 0.97879E-03 Markov E=    -390.4808342     t=   490865.2
Qu     121288 E=     -390.4807250083 steps=  670 RMS= 0.88927E-03 Markov E=    -390.4809643     t=   490867.8
Qu     121289 E=     -391.8958377371 steps=  716 RMS= 0.81509E-03 Markov E=    -390.4807250     t=   490870.8
Qu     121290 E=     -390.4809120781 steps=  501 RMS= 0.76530E-03 Markov E=    -391.8958377     t=   490872.5
Qu     121291 E=     -392.2226239071 steps=  460 RMS= 0.65711E-03 Markov E=    -391.8958377     t=   490873.9
Qu     121292 E=     -384.4462170311 steps=  493 RMS= 0.82069E-03 Markov E=    -392.2226239     t=   490875.6
Qu     121293 E=     -389.7697615312 steps=  697 RMS= 0.94148E-03 Markov E=    -392.2226239     t=   490878.4
Qu     121294 E=     -380.1755980154 steps=  813 RMS= 0.76337E-03 Markov E=    -389.7697615     t=   490881.8
Qu     121295 E=     -387.4998179825 steps=  660 RMS= 0.97629E-03 Markov E=    -389.7697615     t=   490884.3
Qu     121296 E=     -369.5091073401 steps= 1300 RMS= 0.78550E-03 Markov E=    -389.7697615     t=   490890.3
Qu     121297 E=     -387.9375371203 steps=  842 RMS= 0.76664E-03 Markov E=    -389.7697615     t=   490893.8
Qu     121298 E=     -388.9503216504 steps=  473 RMS= 0.92045E-03 Markov E=    -389.7697615     t=   490895.3
Qu     121299 E=     -390.8340256112 steps=  539 RMS= 0.91688E-03 Markov E=    -389.7697615     t=   490897.2
Qu     121300 E=     -389.3207455047 steps=  797 RMS= 0.89825E-03 Markov E=    -390.8340256     t=   490900.6
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     121301 E=     -386.1808848588 steps=  571 RMS= 0.77020E-03 Markov E=    -390.8340256     t=   490902.7
Qu     121302 E=     -384.7413634474 steps=  626 RMS= 0.92456E-03 Markov E=    -390.8340256     t=   490905.2
Qu     121303 E=     -383.6072782780 steps=  834 RMS= 0.82832E-03 Markov E=    -390.8340256     t=   490908.5
Qu     121304 E=     -391.2602267617 steps=  488 RMS= 0.70103E-03 Markov E=    -390.8340256     t=   490910.1
Qu     121305 E=     -391.2601713844 steps=  314 RMS= 0.92338E-03 Markov E=    -391.2602268     t=   490911.0
Qu     121306 E=     -391.2602487417 steps=  628 RMS= 0.61474E-03 Markov E=    -391.2601714     t=   490913.3
Qu     121307 E=     -389.7688018212 steps=  607 RMS= 0.94085E-03 Markov E=    -391.2602487     t=   490915.6
Qu     121308 E=     -391.2512716442 steps=  802 RMS= 0.79628E-03 Markov E=    -391.2602487     t=   490918.8
Qu     121309 E=     -388.7932625015 steps=  854 RMS= 0.88053E-03 Markov E=    -391.2512716     t=   490922.5
Qu     121310 E=     -386.2130091465 steps=  663 RMS= 0.82867E-03 Markov E=    -391.2512716     t=   490925.1
Qu     121311 E=     -391.2602448969 steps=  391 RMS= 0.73441E-03 Markov E=    -391.2512716     t=   490926.2
Qu     121312 E=     -391.2602388513 steps=  516 RMS= 0.84533E-03 Markov E=    -391.2602449     t=   490928.0
Qu     121313 E=     -391.2602501110 steps=  538 RMS= 0.98647E-03 Markov E=    -391.2602389     t=   490929.9
Qu     121314 E=     -384.2039337353 steps=  541 RMS= 0.93257E-03 Markov E=    -391.2602501     t=   490931.8
Qu     121315 E=     -383.5621319452 steps=  590 RMS= 0.80590E-03 Markov E=    -391.2602501     t=   490934.0
Qu     121316 E=     -390.5528980499 steps=  627 RMS= 0.87280E-03 Markov E=    -391.2602501     t=   490936.4
Qu     121317 E=     -390.5530112379 steps=  466 RMS= 0.81357E-03 Markov E=    -390.5528980     t=   490937.9
Qu     121318 E=     -393.0139048129 steps=  693 RMS= 0.79921E-03 Markov E=    -390.5530112     t=   490940.7
Qu     121319 E=     4139.5158497813 steps=  848 RMS= 0.94742E-03 Markov E=    -393.0139048     t=   490944.3
Qu     121320 E=     -395.7185909628 steps=  479 RMS= 0.90424E-03 Markov E=    -393.0139048     t=   490945.9
Qu     121321 E=     -397.3438374108 steps=  506 RMS= 0.88969E-03 Markov E=    -395.7185910     t=   490947.6
Qu     121322 E=     -388.6864040740 steps=  848 RMS= 0.60660E-03 Markov E=    -397.3438374     t=   490951.1
Qu     121323 E=     -397.1556353143 steps=  675 RMS= 0.94539E-03 Markov E=    -397.3438374     t=   490953.8
Qu     121324 E=     -387.3103421052 steps=  475 RMS= 0.97632E-03 Markov E=    -397.1556353     t=   490955.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121325  did not converge
Qu     121325 E=   577574.2738331405 steps= 8060 RMS= 0.31503E-02 Markov E=    -397.1556353     t=   491000.4
Qu     121326 E=     -390.6369286711 steps=  939 RMS= 0.79330E-03 Markov E=    -397.1556353     t=   491004.5
Qu     121327 E=     -387.5224960603 steps=  984 RMS= 0.95522E-03 Markov E=    -397.1556353     t=   491008.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121328  did not converge
Qu     121328 E=     -391.1938195166 steps=  994 RMS= 0.13707E-01 Markov E=    -397.1556353     t=   491013.5
Qu     121329 E=     -390.1010937720 steps=  561 RMS= 0.97339E-03 Markov E=    -397.1556353     t=   491015.5
Qu     121330 E=     -398.7676318035 steps=  563 RMS= 0.98146E-03 Markov E=    -397.1556353     t=   491017.6
Qu     121331 E=     -394.9558718144 steps=  690 RMS= 0.92537E-03 Markov E=    -398.7676318     t=   491020.4
Qu     121332 E=     -398.7675999431 steps=  673 RMS= 0.92207E-03 Markov E=    -398.7676318     t=   491023.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121333  did not converge
Qu     121333 E=     -394.0491154491 steps=  994 RMS= 0.13537E-02 Markov E=    -398.7675999     t=   491027.7
Qu     121334 E=     -400.9909768790 steps=  646 RMS= 0.94654E-03 Markov E=    -398.7675999     t=   491030.3
Qu     121335 E=     -388.5989600127 steps=  491 RMS= 0.92134E-03 Markov E=    -400.9909769     t=   491031.9
Qu     121336 E=     -391.1385622937 steps=  671 RMS= 0.95718E-03 Markov E=    -400.9909769     t=   491034.4
Qu     121337 E=     -400.5181546285 steps=  507 RMS= 0.81589E-03 Markov E=    -400.9909769     t=   491036.2
Qu     121338 E=     -394.9417652949 steps=  921 RMS= 0.97161E-03 Markov E=    -400.9909769     t=   491040.1
Qu     121339 E=     -394.9415157963 steps=  623 RMS= 0.98225E-03 Markov E=    -400.9909769     t=   491042.5
Qu     121340 E=     -400.9909963989 steps= 1001 RMS= 0.92734E-03 Markov E=    -400.9909769     t=   491046.9
Qu     121341 E=     -390.9727689604 steps=  618 RMS= 0.76905E-03 Markov E=    -400.9909964     t=   491049.3
Qu     121342 E=     -400.9909792821 steps=  655 RMS= 0.78320E-03 Markov E=    -400.9909964     t=   491051.8
Qu     121343 E=     -390.4516258082 steps=  677 RMS= 0.89620E-03 Markov E=    -400.9909793     t=   491054.4
Qu     121344 E=     -395.7930610090 steps=  771 RMS= 0.58912E-03 Markov E=    -400.9909793     t=   491057.6
Qu     121345 E=     -378.4231186560 steps=  733 RMS= 0.87978E-03 Markov E=    -400.9909793     t=   491060.6
Qu     121346 E=     -392.9082444056 steps=  601 RMS= 0.94211E-03 Markov E=    -400.9909793     t=   491062.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121347  did not converge
Qu     121347 E=     2967.2559752769 steps=   93 RMS=  45.410     Markov E=    -400.9909793     t=   491063.7
TRP   2 in SEG  1 has failed the amide bond check with angle60.066 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
LYS  12 in SEG  1 has failed the amide bond check with angle94.440 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     121348 E=     -383.3793140319 steps=  549 RMS= 0.88777E-03 Markov E=    -400.9909793     t=   491065.7
Qu     121349 E=     -400.7970760657 steps=  412 RMS= 0.96591E-03 Markov E=    -400.9909793     t=   491067.0
Qu     121350 E=     -400.7969492021 steps=  451 RMS= 0.99339E-03 Markov E=    -400.7970761     t=   491068.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     121351 E=     -400.8023449898 steps=  490 RMS= 0.73197E-03 Markov E=    -400.7969492     t=   491070.2
Qu     121352 E=     -393.6029296771 steps=  553 RMS= 0.69874E-03 Markov E=    -400.8023450     t=   491072.2
Qu     121353 E=     -398.0867444606 steps=  428 RMS= 0.80705E-03 Markov E=    -400.8023450     t=   491073.6
Qu     121354 E=     -389.6462717099 steps=  680 RMS= 0.97005E-03 Markov E=    -400.8023450     t=   491076.3
Qu     121355 E=     -395.0089055190 steps=  432 RMS= 0.93738E-03 Markov E=    -400.8023450     t=   491077.7
Qu     121356 E=     -400.8023402469 steps=  401 RMS= 0.91319E-03 Markov E=    -400.8023450     t=   491078.9
Qu     121357 E=     -389.4760086666 steps=  916 RMS= 0.89891E-03 Markov E=    -400.8023402     t=   491082.9
Qu     121358 E=     -391.9652387093 steps=  844 RMS= 0.75330E-03 Markov E=    -400.8023402     t=   491086.4
Qu     121359 E=     -400.8023273172 steps=  399 RMS= 0.94221E-03 Markov E=    -400.8023402     t=   491087.6
Qu     121360 E=     -388.1693017345 steps=  595 RMS= 0.97677E-03 Markov E=    -400.8023273     t=   491089.9
Qu     121361 E=     -377.5939983760 steps=  821 RMS= 0.95833E-03 Markov E=    -400.8023273     t=   491093.3
Qu     121362 E=     -389.8081590435 steps=  701 RMS= 0.97140E-03 Markov E=    -400.8023273     t=   491096.0
Qu     121363 E=     -390.5808682310 steps= 1323 RMS= 0.99609E-03 Markov E=    -400.8023273     t=   491102.1
Qu     121364 E=     -395.8424210444 steps=  419 RMS= 0.85983E-03 Markov E=    -400.8023273     t=   491103.5
Qu     121365 E=     3283.3526505847 steps= 1097 RMS= 0.49571E-03 Markov E=    -400.8023273     t=   491108.5
Qu     121366 E=     -377.0059950481 steps=  831 RMS= 0.99868E-03 Markov E=    -400.8023273     t=   491111.9
Qu     121367 E=     -400.8023197296 steps=  431 RMS= 0.98730E-03 Markov E=    -400.8023273     t=   491113.3
Qu     121368 E=     -403.5892440924 steps=  564 RMS= 0.92817E-03 Markov E=    -400.8023197     t=   491115.3
Qu     121369 E=     -399.6260870376 steps=  495 RMS= 0.90518E-03 Markov E=    -403.5892441     t=   491117.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121370  did not converge
Qu     121370 E=  2996374.7154895640 steps= 7063 RMS= 0.55916E-01 Markov E=    -403.5892441     t=   491156.3
Qu     121371 E=     -392.0875385298 steps=  511 RMS= 0.93612E-03 Markov E=    -403.5892441     t=   491158.1
Qu     121372 E=     -403.6305470038 steps=  396 RMS= 0.79004E-03 Markov E=    -403.5892441     t=   491159.3
Qu     121373 E=     -403.6305470838 steps=  351 RMS= 0.98633E-03 Markov E=    -403.6305470     t=   491160.3
Qu     121374 E=   148579.2072589209 steps= 4708 RMS= 0.41156E-03 Markov E=    -403.6305471     t=   491185.7
Qu     121375 E=     -403.4325956095 steps=  345 RMS= 0.92547E-03 Markov E=    -403.6305471     t=   491186.7
Qu     121376 E=     -403.6305472134 steps=  378 RMS= 0.94598E-03 Markov E=    -403.4325956     t=   491187.8
Qu     121377 E=     -387.2013929930 steps=  474 RMS= 0.95980E-03 Markov E=    -403.6305472     t=   491189.4
Qu     121378 E=     -395.9764299372 steps=  351 RMS= 0.92534E-03 Markov E=    -403.6305472     t=   491190.4
Qu     121379 E=     -391.6815390616 steps=  840 RMS= 0.65252E-03 Markov E=    -403.6305472     t=   491193.9
Qu     121380 E=     -403.6305476083 steps=  410 RMS= 0.96205E-03 Markov E=    -403.6305472     t=   491195.2
Qu     121381 E=     -393.6268265668 steps=  620 RMS= 0.81924E-03 Markov E=    -403.6305476     t=   491197.6
Qu     121382 E=     -393.5727736619 steps=  531 RMS= 0.88228E-03 Markov E=    -403.6305476     t=   491199.5
Qu     121383 E=     -399.9896187231 steps=  438 RMS= 0.87841E-03 Markov E=    -403.6305476     t=   491200.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121384  did not converge
Qu     121384 E=     -389.6746360011 steps=  988 RMS=  1.4703     Markov E=    -403.6305476     t=   491205.4
Qu     121385 E=     -392.4132884849 steps=  396 RMS= 0.90658E-03 Markov E=    -403.6305476     t=   491206.6
Qu     121386 E=     -387.5401413804 steps=  553 RMS= 0.88487E-03 Markov E=    -403.6305476     t=   491208.6
Qu     121387 E=     -376.5358927141 steps=  605 RMS= 0.81262E-03 Markov E=    -403.6305476     t=   491210.8
Qu     121388 E=     -388.1824008806 steps=  685 RMS= 0.84357E-03 Markov E=    -403.6305476     t=   491213.4
Qu     121389 E=     -394.9437335017 steps=  437 RMS= 0.91929E-03 Markov E=    -403.6305476     t=   491214.8
Qu     121390 E=     -403.6305310874 steps=  288 RMS= 0.95072E-03 Markov E=    -403.6305476     t=   491215.6
Qu     121391 E=     -389.5843106345 steps=  670 RMS= 0.81339E-03 Markov E=    -403.6305311     t=   491218.2
Qu     121392 E=     -385.3317972005 steps=  648 RMS= 0.92305E-03 Markov E=    -403.6305311     t=   491220.7
Qu     121393 E=     -384.9393888102 steps=  682 RMS= 0.89595E-03 Markov E=    -403.6305311     t=   491223.4
Qu     121394 E=     -401.8364675967 steps=  371 RMS= 0.99507E-03 Markov E=    -403.6305311     t=   491224.5
Qu     121395 E=     -378.1103293446 steps=  825 RMS= 0.99425E-03 Markov E=    -403.6305311     t=   491228.1
Qu     121396 E=     -392.8093812122 steps=  948 RMS= 0.88969E-03 Markov E=    -403.6305311     t=   491232.3
Qu     121397 E=     -392.5661812655 steps= 1151 RMS= 0.70565E-03 Markov E=    -403.6305311     t=   491237.5
Qu     121398 E=     -400.8239227974 steps=  641 RMS= 0.80129E-03 Markov E=    -403.6305311     t=   491240.1
Qu     121399 E=     -381.1261908972 steps=  653 RMS= 0.87300E-03 Markov E=    -403.6305311     t=   491242.6
Qu     121400 E=     -390.9614927230 steps=  491 RMS= 0.98949E-03 Markov E=    -403.6305311     t=   491244.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     121401 E=     -391.2717984247 steps= 1227 RMS= 0.98274E-03 Markov E=    -403.6305311     t=   491250.3
Qu     121402 E=     -403.6305609811 steps=  459 RMS= 0.87289E-03 Markov E=    -403.6305311     t=   491251.8
Qu     121403 E=     -381.9578898934 steps=  488 RMS= 0.94188E-03 Markov E=    -403.6305610     t=   491253.4
Qu     121404 E=     -394.1941632610 steps=  632 RMS= 0.79504E-03 Markov E=    -403.6305610     t=   491255.8
Qu     121405 E=     -401.8364991861 steps=  421 RMS= 0.92665E-03 Markov E=    -403.6305610     t=   491257.1
Qu     121406 E=     -403.6305519654 steps=  369 RMS= 0.89874E-03 Markov E=    -403.6305610     t=   491258.2
Qu     121407 E=     -385.0983784613 steps=  871 RMS= 0.41120E-03 Markov E=    -403.6305520     t=   491261.7
Qu     121408 E=     -390.3357593986 steps=  678 RMS= 0.91814E-03 Markov E=    -403.6305520     t=   491264.5
Qu     121409 E=     -389.8224913181 steps=  509 RMS= 0.78349E-03 Markov E=    -403.6305520     t=   491266.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121410  did not converge
Qu     121410 E=     -367.2839657092 steps=  997 RMS= 0.96346E-02 Markov E=    -403.6305520     t=   491270.6
Qu     121411 E=     -394.6389076903 steps=  617 RMS= 0.90154E-03 Markov E=    -403.6305520     t=   491273.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121412  did not converge
Qu     121412 E=  1032790.0988205280 steps= 7626 RMS= 0.83699E-02 Markov E=    -403.6305520     t=   491316.5
Qu     121413 E=     -385.0337121342 steps=  923 RMS= 0.71833E-03 Markov E=    -403.6305520     t=   491320.4
Qu     121414 E=     -388.1447838064 steps=  599 RMS= 0.82710E-03 Markov E=    -403.6305520     t=   491322.7
Qu     121415 E=     -393.5478495757 steps=  476 RMS= 0.92599E-03 Markov E=    -403.6305520     t=   491324.3
Qu     121416 E=     -389.0210096239 steps= 1024 RMS= 0.89268E-03 Markov E=    -403.6305520     t=   491328.9
Qu     121417 E=     -376.8974810802 steps=  563 RMS= 0.80077E-03 Markov E=    -403.6305520     t=   491330.9
Qu     121418 E=     -375.8129135587 steps=  749 RMS= 0.84397E-03 Markov E=    -403.6305520     t=   491334.0
Qu     121419 E=     -402.5114410375 steps=  449 RMS= 0.95682E-03 Markov E=    -403.6305520     t=   491335.5
Qu     121420 E=     -386.4344708449 steps=  876 RMS= 0.94235E-03 Markov E=    -402.5114410     t=   491339.3
Qu     121421 E=     -393.1241629120 steps= 1016 RMS= 0.88198E-03 Markov E=    -402.5114410     t=   491343.9
Qu     121422 E=     -399.8798833830 steps=  411 RMS= 0.93912E-03 Markov E=    -402.5114410     t=   491345.2
Qu     121423 E=     -390.8962932982 steps=  421 RMS= 0.95095E-03 Markov E=    -399.8798834     t=   491346.5
Qu     121424 E=     -388.4974964761 steps=  684 RMS= 0.90308E-03 Markov E=    -399.8798834     t=   491349.1
Qu     121425 E=     -387.8542360782 steps=  878 RMS= 0.65454E-03 Markov E=    -399.8798834     t=   491352.9
Qu     121426 E=     -401.8364754520 steps=  387 RMS= 0.95725E-03 Markov E=    -399.8798834     t=   491354.0
Qu     121427 E=     -389.6968959041 steps=  807 RMS= 0.72228E-03 Markov E=    -401.8364755     t=   491357.4
Qu     121428 E=     -380.4514540271 steps=  735 RMS= 0.97160E-03 Markov E=    -401.8364755     t=   491360.3
Qu     121429 E=     -386.1427171768 steps=  824 RMS= 0.70698E-03 Markov E=    -401.8364755     t=   491363.7
Qu     121430 E=     -390.0958590328 steps= 1339 RMS= 0.88311E-03 Markov E=    -401.8364755     t=   491369.7
Qu     121431 E=     -401.8364935311 steps=  352 RMS= 0.98464E-03 Markov E=    -401.8364755     t=   491370.8
Qu     121432 E=     -403.6305504237 steps=  475 RMS= 0.72662E-03 Markov E=    -401.8364935     t=   491372.3
Qu     121433 E=     -388.0319091309 steps= 1219 RMS= 0.97675E-03 Markov E=    -403.6305504     t=   491377.8
Qu     121434 E=     -387.0838960422 steps=  716 RMS= 0.96337E-03 Markov E=    -403.6305504     t=   491380.7
Qu     121435 E=     -389.9922287577 steps=  550 RMS= 0.99529E-03 Markov E=    -403.6305504     t=   491382.7
Qu     121436 E=     -390.0583083150 steps=  601 RMS= 0.94476E-03 Markov E=    -403.6305504     t=   491385.1
WARNING - Quench  121437  did not converge
Qu     121437 E=   973914.4430879882 steps=10000 RMS=  2.2637     Markov E=    -403.6305504     t=   491441.7
Qu     121438 E=     -403.6305481383 steps=  380 RMS= 0.86229E-03 Markov E=    -403.6305504     t=   491442.8
Qu     121439 E=     -403.6305497545 steps=  689 RMS= 0.99748E-03 Markov E=    -403.6305481     t=   491445.6
Qu     121440 E=     -396.7700748512 steps=  602 RMS= 0.86131E-03 Markov E=    -403.6305498     t=   491448.0
Qu     121441 E=     -388.3697343341 steps=  676 RMS= 0.93287E-03 Markov E=    -403.6305498     t=   491450.6
Qu     121442 E=     -403.6304860222 steps=  485 RMS= 0.91918E-03 Markov E=    -403.6305498     t=   491452.3
Qu     121443 E=     -390.6746776257 steps=  544 RMS= 0.90689E-03 Markov E=    -403.6304860     t=   491454.2
Qu     121444 E=     -389.1066776000 steps=  776 RMS= 0.99987E-03 Markov E=    -403.6304860     t=   491457.5
WARNING - Quench  121445  did not converge
Qu     121445 E=  1649175.4926576330 steps=10000 RMS=  4.3719     Markov E=    -403.6304860     t=   491514.6
Qu     121446 E=   146584.9157561986 steps= 4178 RMS= 0.62066E-03 Markov E=    -403.6304860     t=   491537.4
Qu     121447 E=     -375.5186309881 steps=  921 RMS= 0.82552E-03 Markov E=    -403.6304860     t=   491541.1
WARNING - Quench  121448  did not converge
Qu     121448 E=  1015573.3369260550 steps=10000 RMS= 0.93810     Markov E=    -403.6304860     t=   491597.1
Qu     121449 E=     -385.7214468136 steps=  571 RMS= 0.96366E-03 Markov E=    -403.6304860     t=   491599.2
Qu     121450 E=     -394.9171672170 steps=  509 RMS= 0.93710E-03 Markov E=    -403.6304860     t=   491600.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     121451 E=     -393.3188215354 steps=  658 RMS= 0.90368E-03 Markov E=    -403.6304860     t=   491603.3
Qu     121452 E=     -389.5829421655 steps=  950 RMS= 0.93068E-03 Markov E=    -403.6304860     t=   491607.3
Qu     121453 E=     -403.6304845837 steps=  328 RMS= 0.97352E-03 Markov E=    -403.6304860     t=   491608.2
Qu     121454 E=     -393.0873783567 steps=  898 RMS= 0.96349E-03 Markov E=    -403.6304846     t=   491611.9
Qu     121455 E=     -394.4220110469 steps=  832 RMS= 0.91190E-03 Markov E=    -403.6304846     t=   491615.3
Qu     121456 E=     -387.4510281871 steps=  650 RMS= 0.69224E-03 Markov E=    -403.6304846     t=   491617.8
Qu     121457 E=     -396.7813792963 steps=  418 RMS= 0.77041E-03 Markov E=    -403.6304846     t=   491619.1
WARNING - Quench  121458  did not converge
Qu     121458 E=  1820076.4591825580 steps=10000 RMS=  1.1576     Markov E=    -403.6304846     t=   491676.5
Qu     121459 E=     -392.1518241672 steps=  797 RMS= 0.93080E-03 Markov E=    -403.6304846     t=   491679.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121460  did not converge
Qu     121460 E=     -386.0905943495 steps=  978 RMS= 0.27460E-02 Markov E=    -403.6304846     t=   491684.4
Qu     121461 E=     -399.0355150103 steps=  435 RMS= 0.93350E-03 Markov E=    -403.6304846     t=   491685.8
Qu     121462 E=     -381.7100468943 steps=  750 RMS= 0.89280E-03 Markov E=    -403.6304846     t=   491689.0
Qu     121463 E=     1593.3499431149 steps=  820 RMS= 0.86376E-03 Markov E=    -403.6304846     t=   491692.5
Qu     121464 E=     -390.9046352486 steps=  670 RMS= 0.99521E-03 Markov E=    -403.6304846     t=   491695.2
Qu     121465 E=     -393.0194263535 steps=  481 RMS= 0.87694E-03 Markov E=    -403.6304846     t=   491696.8
Qu     121466 E=     -397.3292377884 steps=  615 RMS= 0.68745E-03 Markov E=    -403.6304846     t=   491699.2
Qu     121467 E=     -393.4520936904 steps=  476 RMS= 0.70338E-03 Markov E=    -403.6304846     t=   491700.8
Qu     121468 E=     -389.0209241607 steps=  648 RMS= 0.84588E-03 Markov E=    -403.6304846     t=   491703.3
Qu     121469 E=     -385.8927059454 steps=  773 RMS= 0.79399E-03 Markov E=    -403.6304846     t=   491706.5
Qu     121470 E=     -400.1145378522 steps=  625 RMS= 0.84699E-03 Markov E=    -403.6304846     t=   491708.9
Qu     121471 E=     -382.1910804976 steps=  944 RMS= 0.94354E-03 Markov E=    -403.6304846     t=   491713.0
Qu     121472 E=     -390.3402680450 steps=  696 RMS= 0.82691E-03 Markov E=    -403.6304846     t=   491715.8
Qu     121473 E=     -398.7520295654 steps=  502 RMS= 0.91098E-03 Markov E=    -403.6304846     t=   491717.6
Qu     121474 E=     -391.2894626506 steps=  972 RMS= 0.88458E-03 Markov E=    -403.6304846     t=   491721.8
Qu     121475 E=     -394.5329957767 steps=  578 RMS= 0.78326E-03 Markov E=    -403.6304846     t=   491723.9
Qu     121476 E=     -394.8299986857 steps=  552 RMS= 0.74574E-03 Markov E=    -403.6304846     t=   491726.0
Qu     121477 E=     -392.6612141209 steps=  906 RMS= 0.93968E-03 Markov E=    -403.6304846     t=   491729.8
Qu     121478 E=     -389.6704343559 steps=  760 RMS= 0.76444E-03 Markov E=    -403.6304846     t=   491733.0
Qu     121479 E=     -383.7742630933 steps=  480 RMS= 0.97718E-03 Markov E=    -403.6304846     t=   491734.6
Qu     121480 E=     -400.6663032993 steps=  474 RMS= 0.96250E-03 Markov E=    -403.6304846     t=   491736.2
Qu     121481 E=     -380.9262911985 steps=  930 RMS= 0.96919E-03 Markov E=    -403.6304846     t=   491740.3
Qu     121482 E=     -399.7100572952 steps=  599 RMS= 0.95002E-03 Markov E=    -403.6304846     t=   491742.6
Qu     121483 E=     -394.9739600085 steps=  575 RMS= 0.82998E-03 Markov E=    -403.6304846     t=   491744.7
Qu     121484 E=     -384.5411779073 steps=  990 RMS= 0.88396E-03 Markov E=    -403.6304846     t=   491749.2
Qu     121485 E=     -385.5820187667 steps=  856 RMS= 0.97275E-03 Markov E=    -403.6304846     t=   491752.9
Qu     121486 E=     -386.3131740298 steps=  724 RMS= 0.71898E-03 Markov E=    -403.6304846     t=   491755.8
Qu     121487 E=     -401.8364773923 steps=  631 RMS= 0.90745E-03 Markov E=    -403.6304846     t=   491758.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121488  did not converge
Qu     121488 E=  1820076.2070122040 steps= 8808 RMS= 0.21420E-01 Markov E=    -403.6304846     t=   491808.6
Qu     121489 E=     -394.3578215463 steps=  580 RMS= 0.82513E-03 Markov E=    -403.6304846     t=   491810.8
Qu     121490 E=     -396.4521701620 steps=  824 RMS= 0.95051E-03 Markov E=    -403.6304846     t=   491814.3
Qu     121491 E=     -399.9895940858 steps=  465 RMS= 0.98284E-03 Markov E=    -403.6304846     t=   491815.9
Qu     121492 E=     -393.0873252474 steps=  735 RMS= 0.91911E-03 Markov E=    -403.6304846     t=   491818.9
Qu     121493 E=     -399.8799201487 steps=  356 RMS= 0.93817E-03 Markov E=    -403.6304846     t=   491819.9
Qu     121494 E=     -399.8799088761 steps=  351 RMS= 0.89028E-03 Markov E=    -399.8799201     t=   491820.9
Qu     121495 E=     -383.7695748942 steps=  798 RMS= 0.62694E-03 Markov E=    -399.8799089     t=   491824.1
Qu     121496 E=     -397.9855910345 steps=  466 RMS= 0.99112E-03 Markov E=    -399.8799089     t=   491825.6
Qu     121497 E=     -390.1916003200 steps=  737 RMS= 0.73220E-03 Markov E=    -397.9855910     t=   491828.6
Qu     121498 E=     -398.7091709756 steps=  498 RMS= 0.81559E-03 Markov E=    -397.9855910     t=   491830.3
Qu     121499 E=     -393.1662727212 steps=  565 RMS= 0.96526E-03 Markov E=    -398.7091710     t=   491832.4
Qu     121500 E=     -385.2098438806 steps=  749 RMS= 0.91870E-03 Markov E=    -398.7091710     t=   491835.5
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     121501 E=     -390.4729877747 steps=  657 RMS= 0.95830E-03 Markov E=    -398.7091710     t=   491838.0
Qu     121502 E=     -392.2856054065 steps=  441 RMS= 0.99110E-03 Markov E=    -398.7091710     t=   491839.4
Qu     121503 E=     -392.3782089565 steps=  860 RMS= 0.76388E-03 Markov E=    -398.7091710     t=   491843.1
Qu     121504 E=     -394.6864867337 steps=  451 RMS= 0.87003E-03 Markov E=    -398.7091710     t=   491844.6
Qu     121505 E=     -384.6316056640 steps=  539 RMS= 0.91384E-03 Markov E=    -398.7091710     t=   491846.5
Qu     121506 E=     -399.7096412133 steps=  438 RMS= 0.89705E-03 Markov E=    -398.7091710     t=   491847.9
Qu     121507 E=     -398.7092751422 steps=  743 RMS= 0.51271E-03 Markov E=    -399.7096412     t=   491851.0
Qu     121508 E=     -380.7058059595 steps=  635 RMS= 0.93889E-03 Markov E=    -399.7096412     t=   491853.5
Qu     121509 E=     -397.9855573541 steps=  637 RMS= 0.95439E-03 Markov E=    -399.7096412     t=   491855.9
Qu     121510 E=     -389.0209163331 steps=  742 RMS= 0.89194E-03 Markov E=    -399.7096412     t=   491859.0
Qu     121511 E=     -386.0440692342 steps=  860 RMS= 0.86670E-03 Markov E=    -399.7096412     t=   491862.7
Qu     121512 E=     -392.3567474998 steps=  772 RMS= 0.93985E-03 Markov E=    -399.7096412     t=   491865.9
Qu     121513 E=     -387.4826230027 steps=  764 RMS= 0.96484E-03 Markov E=    -399.7096412     t=   491869.0
Qu     121514 E=     2995.2541673273 steps=  734 RMS= 0.88739E-03 Markov E=    -399.7096412     t=   491872.0
Qu     121515 E=     -388.3918421023 steps=  824 RMS= 0.79873E-03 Markov E=    -399.7096412     t=   491875.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121516  did not converge
Qu     121516 E=     -376.0707479434 steps=  990 RMS= 0.97430E-02 Markov E=    -399.7096412     t=   491879.8
Qu     121517 E=     -388.0137330843 steps=  736 RMS= 0.83179E-03 Markov E=    -399.7096412     t=   491882.8
Qu     121518 E=     -397.9855717545 steps=  342 RMS= 0.97470E-03 Markov E=    -399.7096412     t=   491883.8
Qu     121519 E=     -389.4383691188 steps=  516 RMS= 0.85485E-03 Markov E=    -399.7096412     t=   491885.6
Qu     121520 E=     -399.7096237862 steps=  581 RMS= 0.89941E-03 Markov E=    -399.7096412     t=   491887.8
Qu     121521 E=     -396.9379235623 steps=  872 RMS= 0.84086E-03 Markov E=    -399.7096238     t=   491891.6
Qu     121522 E=     -392.1256977901 steps=  715 RMS= 0.65614E-03 Markov E=    -399.7096238     t=   491894.5
Qu     121523 E=     -395.6195103955 steps=  475 RMS= 0.99075E-03 Markov E=    -399.7096238     t=   491896.0
Qu     121524 E=     -391.3506713449 steps=  739 RMS= 0.96130E-03 Markov E=    -399.7096238     t=   491899.2
Qu     121525 E=     -397.9855750453 steps=  436 RMS= 0.99936E-03 Markov E=    -399.7096238     t=   491900.6
Qu     121526 E=     -397.9856788907 steps=  431 RMS= 0.98522E-03 Markov E=    -397.9855750     t=   491902.0
Qu     121527 E=     -393.3278699866 steps=  443 RMS= 0.75893E-03 Markov E=    -397.9856789     t=   491903.4
Qu     121528 E=     -397.9855835386 steps=  372 RMS= 0.89054E-03 Markov E=    -397.9856789     t=   491904.5
Qu     121529 E=     -388.4190070678 steps=  820 RMS= 0.79661E-03 Markov E=    -397.9855835     t=   491908.0
Qu     121530 E=     -389.3480261803 steps=  648 RMS= 0.77413E-03 Markov E=    -397.9855835     t=   491910.5
Qu     121531 E=     -388.8043227002 steps=  706 RMS= 0.92630E-03 Markov E=    -397.9855835     t=   491913.4
Qu     121532 E=     -392.2856575346 steps=  453 RMS= 0.84453E-03 Markov E=    -397.9855835     t=   491914.9
Qu     121533 E=     -397.9855621030 steps=  417 RMS= 0.91249E-03 Markov E=    -397.9855835     t=   491916.2
Qu     121534 E=     -395.0977521267 steps=  578 RMS= 0.87912E-03 Markov E=    -397.9855621     t=   491918.4
Qu     121535 E=     -399.2947271872 steps=  450 RMS= 0.99303E-03 Markov E=    -397.9855621     t=   491919.9
Qu     121536 E=     -386.1996575177 steps=  757 RMS= 0.96258E-03 Markov E=    -399.2947272     t=   491923.0
Qu     121537 E=     -388.2207091703 steps=  375 RMS= 0.89275E-03 Markov E=    -399.2947272     t=   491924.1
Qu     121538 E=     -399.2947317735 steps=  335 RMS= 0.85288E-03 Markov E=    -399.2947272     t=   491925.1
Qu     121539 E=     -395.7179493560 steps=  429 RMS= 0.97486E-03 Markov E=    -399.2947318     t=   491926.4
Qu     121540 E=     -393.2760342558 steps=  855 RMS= 0.99853E-03 Markov E=    -399.2947318     t=   491930.0
Qu     121541 E=     -395.3046195208 steps=  648 RMS= 0.93081E-03 Markov E=    -399.2947318     t=   491932.6
Qu     121542 E=     -399.2947156644 steps=  359 RMS= 0.78769E-03 Markov E=    -399.2947318     t=   491933.6
Qu     121543 E=     2986.4884973389 steps=  929 RMS= 0.86599E-03 Markov E=    -399.2947157     t=   491937.7
Qu     121544 E=     -398.8532752247 steps=  520 RMS= 0.93171E-03 Markov E=    -399.2947157     t=   491939.6
Qu     121545 E=     -387.5533818817 steps= 1086 RMS= 0.72671E-03 Markov E=    -398.8532752     t=   491944.6
Qu     121546 E=     -387.4994788081 steps=  978 RMS= 0.98507E-03 Markov E=    -398.8532752     t=   491948.9
Qu     121547 E=     -377.0018934190 steps=  701 RMS= 0.65566E-03 Markov E=    -398.8532752     t=   491951.8
Qu     121548 E=     -369.6655874996 steps=  730 RMS= 0.80143E-03 Markov E=    -398.8532752     t=   491954.8
Qu     121549 E=     -372.5612590877 steps=  635 RMS= 0.87655E-03 Markov E=    -398.8532752     t=   491957.3
Qu     121550 E=     -383.0452785881 steps=  507 RMS= 0.87128E-03 Markov E=    -398.8532752     t=   491959.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     121551 E=     -398.8532536524 steps=  411 RMS= 0.93235E-03 Markov E=    -398.8532752     t=   491960.3
Qu     121552 E=     -398.9924538321 steps= 1448 RMS= 0.85871E-03 Markov E=    -398.8532537     t=   491967.0
Qu     121553 E=     -373.0635933301 steps=  516 RMS= 0.97809E-03 Markov E=    -398.9924538     t=   491968.8
Qu     121554 E=     -384.2686229268 steps=  630 RMS= 0.82224E-03 Markov E=    -398.9924538     t=   491971.2
Qu     121555 E=     -398.9728082015 steps=  349 RMS= 0.90503E-03 Markov E=    -398.9924538     t=   491972.2
Qu     121556 E=     -401.5243614700 steps=  391 RMS= 0.83925E-03 Markov E=    -398.9728082     t=   491973.4
Qu     121557 E=     -386.0289227122 steps=  469 RMS= 0.79347E-03 Markov E=    -401.5243615     t=   491974.9
Qu     121558 E=     -386.5640665430 steps=  751 RMS= 0.85688E-03 Markov E=    -401.5243615     t=   491977.8
WARNING - Quench  121559  did not converge
Qu     121559 E=  1004193.4617700660 steps=10000 RMS= 0.40361     Markov E=    -401.5243615     t=   492034.9
Qu     121560 E=     -398.7679918771 steps=  524 RMS= 0.94237E-03 Markov E=    -401.5243615     t=   492036.8
Qu     121561 E=     -401.5243412473 steps=  344 RMS= 0.97897E-03 Markov E=    -401.5243615     t=   492037.8
Qu     121562 E=     -389.1688274568 steps=  737 RMS= 0.93479E-03 Markov E=    -401.5243412     t=   492040.8
Qu     121563 E=     -383.9603586210 steps=  440 RMS= 0.90469E-03 Markov E=    -401.5243412     t=   492042.2
Qu     121564 E=     -388.6813900022 steps=  422 RMS= 0.99583E-03 Markov E=    -401.5243412     t=   492043.6
Qu     121565 E=     -402.6231926721 steps=  418 RMS= 0.88735E-03 Markov E=    -401.5243412     t=   492044.9
Qu     121566 E=     -403.5001180356 steps=  339 RMS= 0.78542E-03 Markov E=    -402.6231927     t=   492045.9
Qu     121567 E=     -396.4875403154 steps=  353 RMS= 0.99506E-03 Markov E=    -403.5001180     t=   492046.9
Qu     121568 E=   149690.5511386032 steps= 4886 RMS= 0.47643E-03 Markov E=    -403.5001180     t=   492073.3
Qu     121569 E=     -382.0235579944 steps=  649 RMS= 0.98026E-03 Markov E=    -403.5001180     t=   492075.9
Qu     121570 E=     -386.3049071578 steps=  661 RMS= 0.83626E-03 Markov E=    -403.5001180     t=   492078.5
Qu     121571 E=     -401.4859340123 steps=  611 RMS= 0.89836E-03 Markov E=    -403.5001180     t=   492080.8
Qu     121572 E=     -391.3674745151 steps=  714 RMS= 0.62481E-03 Markov E=    -401.4859340     t=   492083.7
Qu     121573 E=     -393.0989029653 steps=  432 RMS= 0.97745E-03 Markov E=    -401.4859340     t=   492085.1
Qu     121574 E=     -402.8272733020 steps=  481 RMS= 0.88930E-03 Markov E=    -401.4859340     t=   492086.7
Qu     121575 E=     -389.5095640930 steps=  717 RMS= 0.92873E-03 Markov E=    -402.8272733     t=   492089.6
Qu     121576 E=     -386.2879483661 steps=  478 RMS= 0.94510E-03 Markov E=    -402.8272733     t=   492091.2
Qu     121577 E=     -402.8272625762 steps=  449 RMS= 0.93597E-03 Markov E=    -402.8272733     t=   492092.7
Qu     121578 E=     -402.8272602066 steps=  424 RMS= 0.95716E-03 Markov E=    -402.8272626     t=   492094.1
Qu     121579 E=     2964.2451681627 steps=  595 RMS= 0.99472E-03 Markov E=    -402.8272602     t=   492096.3
Qu     121580 E=     -402.8272564671 steps=  461 RMS= 0.94366E-03 Markov E=    -402.8272602     t=   492097.9
Qu     121581 E=     -401.5201647082 steps=  904 RMS= 0.81177E-03 Markov E=    -402.8272565     t=   492101.7
Qu     121582 E=     -401.5243705126 steps=  401 RMS= 0.83366E-03 Markov E=    -401.5201647     t=   492102.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121583  did not converge
Qu     121583 E=   406237.4507318145 steps= 5314 RMS= 0.29146E-02 Markov E=    -401.5243705     t=   492132.7
Qu     121584 E=     -370.3859307733 steps=  820 RMS= 0.81638E-03 Markov E=    -401.5243705     t=   492136.2
Qu     121585 E=     -400.9618703509 steps=  468 RMS= 0.71889E-03 Markov E=    -401.5243705     t=   492137.8
Qu     121586 E=     -400.8394934418 steps=  311 RMS= 0.92288E-03 Markov E=    -400.9618704     t=   492138.7
Qu     121587 E=     -397.6060702683 steps=  439 RMS= 0.80182E-03 Markov E=    -400.8394934     t=   492140.1
Qu     121588 E=     -398.5852821111 steps=  613 RMS= 0.78720E-03 Markov E=    -400.8394934     t=   492142.5
Qu     121589 E=     -394.7931227680 steps=  457 RMS= 0.84997E-03 Markov E=    -398.5852821     t=   492144.0
Qu     121590 E=     -383.9968277641 steps=  481 RMS= 0.97988E-03 Markov E=    -394.7931228     t=   492145.6
Qu     121591 E=     -394.7931124158 steps=  363 RMS= 0.86446E-03 Markov E=    -394.7931228     t=   492146.7
Qu     121592 E=     -397.6887270176 steps=  510 RMS= 0.99714E-03 Markov E=    -394.7931124     t=   492148.5
Qu     121593 E=     -388.4680516295 steps=  810 RMS= 0.94558E-03 Markov E=    -397.6887270     t=   492151.9
Qu     121594 E=     -388.4656269923 steps=  454 RMS= 0.92032E-03 Markov E=    -397.6887270     t=   492153.3
Qu     121595 E=     -396.6508395638 steps=  894 RMS= 0.91395E-03 Markov E=    -397.6887270     t=   492157.3
Qu     121596 E=     -393.5332807407 steps=  672 RMS= 0.72647E-03 Markov E=    -397.6887270     t=   492160.0
Qu     121597 E=     -396.6411862648 steps=  815 RMS= 0.95965E-03 Markov E=    -397.6887270     t=   492163.6
Qu     121598 E=     1583.6071345516 steps= 1238 RMS= 0.86970E-03 Markov E=    -396.6411863     t=   492169.2
Qu     121599 E=     -383.5547893772 steps=  499 RMS= 0.84263E-03 Markov E=    -396.6411863     t=   492170.9
Qu     121600 E=     -396.5649251299 steps=  437 RMS= 0.98737E-03 Markov E=    -396.6411863     t=   492172.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     121601 E=     -394.5425830099 steps=  536 RMS= 0.94765E-03 Markov E=    -396.5649251     t=   492174.4
Qu     121602 E=     -381.1491467006 steps=  396 RMS= 0.96116E-03 Markov E=    -394.5425830     t=   492175.6
Qu     121603 E=     -397.9314658164 steps=  353 RMS= 0.88787E-03 Markov E=    -394.5425830     t=   492176.7
Qu     121604 E=     -386.5748184478 steps=  798 RMS= 0.91308E-03 Markov E=    -397.9314658     t=   492180.0
Qu     121605 E=     -386.0546196731 steps=  482 RMS= 0.82528E-03 Markov E=    -397.9314658     t=   492181.7
Qu     121606 E=     -382.8727882506 steps=  850 RMS= 0.84772E-03 Markov E=    -397.9314658     t=   492185.4
Qu     121607 E=     -381.7441024740 steps=  704 RMS= 0.76531E-03 Markov E=    -397.9314658     t=   492188.3
Qu     121608 E=     -391.5651897760 steps=  493 RMS= 0.90519E-03 Markov E=    -397.9314658     t=   492190.0
Qu     121609 E=     -388.9922550463 steps=  422 RMS= 0.87712E-03 Markov E=    -397.9314658     t=   492191.3
Qu     121610 E=     -388.9922546988 steps=  526 RMS= 0.95880E-03 Markov E=    -397.9314658     t=   492193.2
Qu     121611 E=     -390.4736663319 steps=  734 RMS= 0.91239E-03 Markov E=    -397.9314658     t=   492196.3
Qu     121612 E=     -366.7482891088 steps= 1193 RMS= 0.68017E-03 Markov E=    -397.9314658     t=   492202.0
Qu     121613 E=     -386.2764330760 steps= 1140 RMS= 0.98291E-03 Markov E=    -397.9314658     t=   492206.9
WARNING - Quench  121614  did not converge
Qu     121614 E=   406331.0801116729 steps=10000 RMS= 0.85973E-02 Markov E=    -397.9314658     t=   492263.2
Qu     121615 E=     -387.1342587835 steps=  461 RMS= 0.88271E-03 Markov E=    -397.9314658     t=   492264.8
Qu     121616 E=     -386.5502814057 steps=  793 RMS= 0.95620E-03 Markov E=    -397.9314658     t=   492268.1
Qu     121617 E=     -394.4944297113 steps=  386 RMS= 0.76864E-03 Markov E=    -397.9314658     t=   492269.3
Qu     121618 E=     -396.7375615978 steps=  356 RMS= 0.93777E-03 Markov E=    -394.4944297     t=   492270.3
Qu     121619 E=     -394.6153484241 steps=  464 RMS= 0.84563E-03 Markov E=    -396.7375616     t=   492271.9
Qu     121620 E=     -388.2141469414 steps=  558 RMS= 0.93010E-03 Markov E=    -396.7375616     t=   492273.9
Qu     121621 E=     -399.9598930580 steps=  349 RMS= 0.84987E-03 Markov E=    -396.7375616     t=   492274.9
Qu     121622 E=     -387.1267862690 steps=  900 RMS= 0.97602E-03 Markov E=    -399.9598931     t=   492278.8
Qu     121623 E=     -393.0347110612 steps=  783 RMS= 0.65219E-03 Markov E=    -399.9598931     t=   492282.1
Qu     121624 E=     1582.6516654447 steps=  985 RMS= 0.81322E-03 Markov E=    -399.9598931     t=   492286.4
Qu     121625 E=     -401.5442765125 steps=  313 RMS= 0.83479E-03 Markov E=    -399.9598931     t=   492287.2
Qu     121626 E=     -402.0970606242 steps=  656 RMS= 0.86212E-03 Markov E=    -401.5442765     t=   492289.8
Qu     121627 E=     -389.5924221502 steps=  678 RMS= 0.96834E-03 Markov E=    -402.0970606     t=   492292.5
Qu     121628 E=     -375.1556815293 steps=  846 RMS= 0.96203E-03 Markov E=    -402.0970606     t=   492296.0
Qu     121629 E=     -398.7578877658 steps=  340 RMS= 0.99132E-03 Markov E=    -402.0970606     t=   492296.9
Qu     121630 E=     -369.0288359621 steps=  604 RMS= 0.66903E-03 Markov E=    -402.0970606     t=   492299.3
Qu     121631 E=     -396.9541202549 steps=  343 RMS= 0.99706E-03 Markov E=    -402.0970606     t=   492300.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121632  did not converge
Qu     121632 E=     -378.4916229126 steps=  994 RMS=  118.46     Markov E=    -402.0970606     t=   492304.7
Qu     121633 E=     -370.9863935230 steps=  501 RMS= 0.99078E-03 Markov E=    -402.0970606     t=   492306.4
Qu     121634 E=     -399.1883686117 steps=  860 RMS= 0.86468E-03 Markov E=    -402.0970606     t=   492310.2
Qu     121635 E=     -374.9084715157 steps=  702 RMS= 0.77713E-03 Markov E=    -399.1883686     t=   492313.1
Qu     121636 E=     -385.5963131480 steps=  600 RMS= 0.76539E-03 Markov E=    -399.1883686     t=   492315.4
Qu     121637 E=     -398.0395618485 steps=  467 RMS= 0.71407E-03 Markov E=    -399.1883686     t=   492317.0
Qu     121638 E=     -376.2525931279 steps=  746 RMS= 0.98507E-03 Markov E=    -398.0395618     t=   492320.0
Qu     121639 E=     -398.0395266269 steps=  740 RMS= 0.89404E-03 Markov E=    -398.0395618     t=   492323.2
Qu     121640 E=     -385.1452360914 steps=  581 RMS= 0.92303E-03 Markov E=    -398.0395266     t=   492325.4
Qu     121641 E=     -397.8046545808 steps=  328 RMS= 0.97249E-03 Markov E=    -398.0395266     t=   492326.3
Qu     121642 E=     -396.7796924963 steps=  513 RMS= 0.98745E-03 Markov E=    -397.8046546     t=   492328.1
Qu     121643 E=     -389.9014186547 steps=  551 RMS= 0.75228E-03 Markov E=    -397.8046546     t=   492330.1
Qu     121644 E=     -389.3085452998 steps=  434 RMS= 0.97809E-03 Markov E=    -397.8046546     t=   492331.5
Qu     121645 E=     -379.3954652939 steps=  701 RMS= 0.91432E-03 Markov E=    -397.8046546     t=   492334.3
Qu     121646 E=     -381.6457161628 steps=  789 RMS= 0.84846E-03 Markov E=    -397.8046546     t=   492337.6
Qu     121647 E=     -400.8236430463 steps=  392 RMS= 0.92826E-03 Markov E=    -397.8046546     t=   492338.8
Qu     121648 E=     -400.8235976988 steps=  416 RMS= 0.96183E-03 Markov E=    -400.8236430     t=   492340.2
Qu     121649 E=     -398.7579250408 steps=  435 RMS= 0.98263E-03 Markov E=    -400.8235977     t=   492341.6
Qu     121650 E=     -398.7598179660 steps=  947 RMS= 0.84314E-03 Markov E=    -398.7579250     t=   492345.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     121651 E=     -398.0416558406 steps=  488 RMS= 0.79408E-03 Markov E=    -398.7598180     t=   492347.6
Qu     121652 E=     -394.6983511683 steps=  545 RMS= 0.95691E-03 Markov E=    -398.0416558     t=   492349.6
Qu     121653 E=     2983.5033687803 steps=  595 RMS= 0.94948E-03 Markov E=    -398.0416558     t=   492351.9
Qu     121654 E=     -392.6484382486 steps=  478 RMS= 0.83859E-03 Markov E=    -398.0416558     t=   492353.5
Qu     121655 E=     -398.7832737280 steps=  618 RMS= 0.87175E-03 Markov E=    -398.0416558     t=   492355.9
Qu     121656 E=     -393.5041519578 steps=  564 RMS= 0.95610E-03 Markov E=    -398.7832737     t=   492358.0
Qu     121657 E=     -389.5410332941 steps=  528 RMS= 0.86090E-03 Markov E=    -398.7832737     t=   492359.8
Qu     121658 E=     -393.8192868288 steps=  915 RMS= 0.63662E-03 Markov E=    -398.7832737     t=   492364.0
Qu     121659 E=     -397.5974450773 steps=  539 RMS= 0.95296E-03 Markov E=    -398.7832737     t=   492365.9
Qu     121660 E=     -400.8236234090 steps=  809 RMS= 0.97492E-03 Markov E=    -398.7832737     t=   492369.4
Qu     121661 E=     -389.9615051619 steps=  509 RMS= 0.82960E-03 Markov E=    -400.8236234     t=   492371.2
Qu     121662 E=     -389.3089049236 steps=  717 RMS= 0.92065E-03 Markov E=    -400.8236234     t=   492374.1
Qu     121663 E=     -393.3129321935 steps=  821 RMS= 0.70190E-03 Markov E=    -400.8236234     t=   492377.7
Qu     121664 E=     -386.1455719080 steps=  612 RMS= 0.93691E-03 Markov E=    -400.8236234     t=   492380.0
Qu     121665 E=     -394.6258798923 steps=  444 RMS= 0.77059E-03 Markov E=    -400.8236234     t=   492381.5
Qu     121666 E=     -376.1107230980 steps=  768 RMS= 0.89301E-03 Markov E=    -400.8236234     t=   492384.7
Qu     121667 E=     -400.8236300826 steps=  406 RMS= 0.85050E-03 Markov E=    -400.8236234     t=   492386.0
Qu     121668 E=     -373.6566049409 steps=  673 RMS= 0.99611E-03 Markov E=    -400.8236301     t=   492388.5
Qu     121669 E=     -394.7870967616 steps=  477 RMS= 0.87176E-03 Markov E=    -400.8236301     t=   492390.2
Qu     121670 E=     -392.0416449502 steps=  502 RMS= 0.58194E-03 Markov E=    -400.8236301     t=   492392.0
Qu     121671 E=     -392.7178951864 steps=  730 RMS= 0.62330E-03 Markov E=    -400.8236301     t=   492395.1
Qu     121672 E=     -400.8236439278 steps=  660 RMS= 0.92055E-03 Markov E=    -400.8236301     t=   492397.7
Qu     121673 E=     -400.8236390471 steps=  859 RMS= 0.88181E-03 Markov E=    -400.8236439     t=   492401.5
Qu     121674 E=     -397.5368239615 steps=  428 RMS= 0.94348E-03 Markov E=    -400.8236390     t=   492402.9
Qu     121675 E=     -376.1958023609 steps=  774 RMS= 0.91763E-03 Markov E=    -400.8236390     t=   492406.2
Qu     121676 E=     -386.0214010339 steps=  677 RMS= 0.99417E-03 Markov E=    -400.8236390     t=   492409.0
Qu     121677 E=     -400.8236299008 steps=  737 RMS= 0.90004E-03 Markov E=    -400.8236390     t=   492412.1
Qu     121678 E=     -392.9852429050 steps=  974 RMS= 0.72815E-03 Markov E=    -400.8236299     t=   492416.4
Qu     121679 E=     -399.7489842634 steps=  395 RMS= 0.68440E-03 Markov E=    -400.8236299     t=   492417.7
Qu     121680 E=     -397.3057890626 steps=  567 RMS= 0.95116E-03 Markov E=    -400.8236299     t=   492419.8
Qu     121681 E=     -400.8236215595 steps=  456 RMS= 0.93231E-03 Markov E=    -400.8236299     t=   492421.4
Qu     121682 E=     -387.2655234536 steps=  743 RMS= 0.87967E-03 Markov E=    -400.8236216     t=   492424.3
Qu     121683 E=     -399.1874495836 steps=  674 RMS= 0.73124E-03 Markov E=    -400.8236216     t=   492427.1
Qu     121684 E=     -379.4500921775 steps=  724 RMS= 0.93098E-03 Markov E=    -400.8236216     t=   492430.0
Qu     121685 E=     -389.8923916467 steps=  627 RMS= 0.88495E-03 Markov E=    -400.8236216     t=   492432.4
Qu     121686 E=     -379.4102456855 steps=  780 RMS= 0.68615E-03 Markov E=    -400.8236216     t=   492435.7
Qu     121687 E=     -398.0763286344 steps=  480 RMS= 0.93009E-03 Markov E=    -400.8236216     t=   492437.3
WARNING - Quench  121688  did not converge
Qu     121688 E=   974158.7224371264 steps=10000 RMS= 0.11761     Markov E=    -400.8236216     t=   492494.2
Qu     121689 E=     -400.7945799687 steps=  876 RMS= 0.77642E-03 Markov E=    -400.8236216     t=   492498.1
WARNING - Quench  121690  did not converge
Qu     121690 E=   555836.9503958377 steps=10000 RMS=  6.9149     Markov E=    -400.7945800     t=   492554.8
Qu     121691 E=     -401.5442967639 steps=  335 RMS= 0.90593E-03 Markov E=    -400.7945800     t=   492555.8
Qu     121692 E=     -388.3263043036 steps=  500 RMS= 0.97079E-03 Markov E=    -401.5442968     t=   492557.5
Qu     121693 E=     -398.7832809489 steps=  560 RMS= 0.93821E-03 Markov E=    -401.5442968     t=   492559.6
Qu     121694 E=     -402.0970059945 steps=  378 RMS= 0.99772E-03 Markov E=    -401.5442968     t=   492560.7
Qu     121695 E=     -389.4006490377 steps=  701 RMS= 0.58691E-03 Markov E=    -402.0970060     t=   492563.5
Qu     121696 E=     -392.7361580573 steps=  630 RMS= 0.88494E-03 Markov E=    -402.0970060     t=   492565.9
Qu     121697 E=     -389.8309650946 steps=  485 RMS= 0.95357E-03 Markov E=    -402.0970060     t=   492567.6
Qu     121698 E=     -387.6592851005 steps=  853 RMS= 0.55463E-03 Markov E=    -402.0970060     t=   492571.3
Qu     121699 E=     -379.0516095915 steps=  581 RMS= 0.90350E-03 Markov E=    -402.0970060     t=   492573.5
Qu     121700 E=   147141.3246759744 steps= 5781 RMS= 0.99926E-03 Markov E=    -402.0970060     t=   492605.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     121701 E=     -401.5442956262 steps=  376 RMS= 0.95815E-03 Markov E=    -402.0970060     t=   492606.2
Qu     121702 E=     -398.0763476366 steps=  790 RMS= 0.58398E-03 Markov E=    -402.0970060     t=   492609.6
Qu     121703 E=     -390.4365154670 steps=  763 RMS= 0.98276E-03 Markov E=    -398.0763476     t=   492612.8
Qu     121704 E=     -372.6460084947 steps=  776 RMS= 0.56003E-03 Markov E=    -398.0763476     t=   492616.0
Qu     121705 E=     -401.7051665011 steps=  459 RMS= 0.82439E-03 Markov E=    -398.0763476     t=   492617.6
Qu     121706 E=     -395.2674533907 steps=  521 RMS= 0.83811E-03 Markov E=    -401.7051665     t=   492619.5
Qu     121707 E=     -401.7051695896 steps=  332 RMS= 0.82965E-03 Markov E=    -401.7051665     t=   492620.5
Qu     121708 E=     -391.1982263474 steps=  526 RMS= 0.99459E-03 Markov E=    -401.7051696     t=   492622.3
Qu     121709 E=     -401.7051569779 steps=  495 RMS= 0.93333E-03 Markov E=    -401.7051696     t=   492624.1
Qu     121710 E=     2084.2894185941 steps= 1053 RMS= 0.51423E-03 Markov E=    -401.7051570     t=   492629.0
Qu     121711 E=     -401.7051742375 steps=  384 RMS= 0.94871E-03 Markov E=    -401.7051570     t=   492630.1
Qu     121712 E=     -387.4700338070 steps=  741 RMS= 0.91080E-03 Markov E=    -401.7051742     t=   492633.2
Qu     121713 E=     -382.4009137485 steps=  639 RMS= 0.85375E-03 Markov E=    -401.7051742     t=   492635.8
Qu     121714 E=     -397.3296833681 steps=  730 RMS= 0.70458E-03 Markov E=    -401.7051742     t=   492638.8
Qu     121715 E=     -401.3757932792 steps=  520 RMS= 0.60200E-03 Markov E=    -401.7051742     t=   492640.8
Qu     121716 E=     -387.6829604246 steps=  483 RMS= 0.87082E-03 Markov E=    -401.7051742     t=   492642.4
Qu     121717 E=     -401.7051731660 steps=  427 RMS= 0.58285E-03 Markov E=    -401.7051742     t=   492643.8
Qu     121718 E=     -393.4962964986 steps=  903 RMS= 0.95025E-03 Markov E=    -401.7051732     t=   492647.9
Qu     121719 E=     -395.9495112909 steps=  428 RMS= 0.84033E-03 Markov E=    -401.7051732     t=   492649.3
Qu     121720 E=     -396.8052597064 steps=  483 RMS= 0.77320E-03 Markov E=    -401.7051732     t=   492650.9
Qu     121721 E=     -401.7051648759 steps=  328 RMS= 0.68330E-03 Markov E=    -401.7051732     t=   492651.9
Qu     121722 E=     -394.8714245722 steps=  689 RMS= 0.88783E-03 Markov E=    -401.7051649     t=   492654.7
Qu     121723 E=     -390.7895357028 steps=  681 RMS= 0.87201E-03 Markov E=    -401.7051649     t=   492657.5
Qu     121724 E=     -391.5595017250 steps=  597 RMS= 0.91431E-03 Markov E=    -401.7051649     t=   492659.8
Qu     121725 E=     -381.7387238588 steps=  798 RMS= 0.91115E-03 Markov E=    -401.7051649     t=   492663.4
Qu     121726 E=     -389.9500401992 steps=  838 RMS= 0.92131E-03 Markov E=    -401.7051649     t=   492667.1
Qu     121727 E=     -399.6626806623 steps=  426 RMS= 0.80184E-03 Markov E=    -401.7051649     t=   492668.4
Qu     121728 E=     -393.2369478405 steps=  398 RMS= 0.94994E-03 Markov E=    -399.6626807     t=   492669.7
Qu     121729 E=     -399.6626391448 steps=  313 RMS= 0.95122E-03 Markov E=    -399.6626807     t=   492670.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121730  did not converge
Qu     121730 E=   147875.7654403825 steps=  152 RMS=  54.815     Markov E=    -399.6626391     t=   492671.3
TRP   2 in SEG  1 has failed the amide bond check with angle60.120 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     121731 E=     -384.2195179680 steps=  686 RMS= 0.98964E-03 Markov E=    -399.6626391     t=   492674.2
Qu     121732 E=     -390.6525039049 steps=  491 RMS= 0.99817E-03 Markov E=    -399.6626391     t=   492675.9
Qu     121733 E=     -388.7364920258 steps= 1102 RMS= 0.91710E-03 Markov E=    -399.6626391     t=   492681.0
Qu     121734 E=     -389.9786463090 steps=  378 RMS= 0.74294E-03 Markov E=    -399.6626391     t=   492682.1
Qu     121735 E=     -361.5742897343 steps=  639 RMS= 0.95787E-03 Markov E=    -399.6626391     t=   492684.7
Qu     121736 E=     -397.3296779706 steps=  525 RMS= 0.82311E-03 Markov E=    -399.6626391     t=   492686.6
Qu     121737 E=     -399.6626477083 steps=  412 RMS= 0.98888E-03 Markov E=    -399.6626391     t=   492687.9
Qu     121738 E=     -389.4145332438 steps=  734 RMS= 0.91921E-03 Markov E=    -399.6626477     t=   492690.9
Qu     121739 E=     -386.7821251565 steps=  702 RMS= 0.96029E-03 Markov E=    -399.6626477     t=   492693.8
Qu     121740 E=     -394.1293361339 steps=  537 RMS= 0.78112E-03 Markov E=    -399.6626477     t=   492695.8
Qu     121741 E=     -387.7214664739 steps=  958 RMS= 0.55444E-03 Markov E=    -399.6626477     t=   492700.2
Qu     121742 E=     -393.1477990924 steps=  632 RMS= 0.88387E-03 Markov E=    -399.6626477     t=   492702.7
Qu     121743 E=     -392.4616094795 steps=  561 RMS= 0.82401E-03 Markov E=    -399.6626477     t=   492704.8
Qu     121744 E=     -401.3761299000 steps=  489 RMS= 0.96715E-03 Markov E=    -399.6626477     t=   492706.5
Qu     121745 E=     -396.2115238906 steps=  405 RMS= 0.95557E-03 Markov E=    -401.3761299     t=   492707.9
Qu     121746 E=     -381.3061581981 steps=  820 RMS= 0.90832E-03 Markov E=    -396.2115239     t=   492711.4
Qu     121747 E=     -385.3638297052 steps=  630 RMS= 0.92245E-03 Markov E=    -396.2115239     t=   492713.8
Qu     121748 E=     -395.7313989718 steps=  542 RMS= 0.96834E-03 Markov E=    -396.2115239     t=   492715.8
Qu     121749 E=     -394.4975372209 steps=  626 RMS= 0.82789E-03 Markov E=    -395.7313990     t=   492718.3
Qu     121750 E=     -400.0247237372 steps=  543 RMS= 0.98358E-03 Markov E=    -394.4975372     t=   492720.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     121751 E=     -400.0247168336 steps=  486 RMS= 0.99600E-03 Markov E=    -400.0247237     t=   492722.0
Qu     121752 E=     -392.0367424421 steps=  576 RMS= 0.94885E-03 Markov E=    -400.0247168     t=   492724.2
Qu     121753 E=     -400.0247156583 steps=  367 RMS= 0.86681E-03 Markov E=    -400.0247168     t=   492725.3
Qu     121754 E=     -387.5981215592 steps=  643 RMS= 0.75745E-03 Markov E=    -400.0247157     t=   492727.8
Qu     121755 E=     -392.8997757887 steps=  442 RMS= 0.99504E-03 Markov E=    -400.0247157     t=   492729.3
WARNING - Quench  121756  did not converge
Qu     121756 E=   598683.5235789288 steps=10000 RMS=  4.7684     Markov E=    -400.0247157     t=   492786.5
Qu     121757 E=     -400.0247210803 steps=  396 RMS= 0.76424E-03 Markov E=    -400.0247157     t=   492787.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121758  did not converge
Qu     121758 E=   607198.7496259983 steps= 7586 RMS= 0.57341E-02 Markov E=    -400.0247211     t=   492831.1
Qu     121759 E=     -392.4835871852 steps=  482 RMS= 0.97537E-03 Markov E=    -400.0247211     t=   492832.7
Qu     121760 E=     -400.0247117825 steps=  396 RMS= 0.99903E-03 Markov E=    -400.0247211     t=   492834.0
Qu     121761 E=     -392.2441896913 steps=  509 RMS= 0.77627E-03 Markov E=    -400.0247118     t=   492835.7
Qu     121762 E=     -387.8995193818 steps=  572 RMS= 0.79465E-03 Markov E=    -400.0247118     t=   492837.9
Qu     121763 E=     -391.2204807946 steps=  785 RMS= 0.95040E-03 Markov E=    -400.0247118     t=   492841.1
Qu     121764 E=     -400.0247217037 steps=  344 RMS= 0.91882E-03 Markov E=    -400.0247118     t=   492842.1
Qu     121765 E=     -398.7432945513 steps=  481 RMS= 0.99935E-03 Markov E=    -400.0247217     t=   492843.8
Qu     121766 E=     -396.7983336797 steps=  435 RMS= 0.79064E-03 Markov E=    -400.0247217     t=   492845.2
Qu     121767 E=     -392.3059847105 steps=  955 RMS= 0.96831E-03 Markov E=    -400.0247217     t=   492849.5
Qu     121768 E=     -399.5285260151 steps=  478 RMS= 0.98680E-03 Markov E=    -400.0247217     t=   492851.1
Qu     121769 E=     -393.0729935310 steps=  448 RMS= 0.99893E-03 Markov E=    -399.5285260     t=   492852.5
Qu     121770 E=     -396.4889485773 steps=  875 RMS= 0.88204E-03 Markov E=    -399.5285260     t=   492856.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121771  did not converge
Qu     121771 E=   557296.0522500216 steps= 6544 RMS= 0.90924E-02 Markov E=    -399.5285260     t=   492893.4
Qu     121772 E=     -397.7855907263 steps=  433 RMS= 0.78951E-03 Markov E=    -399.5285260     t=   492894.8
Qu     121773 E=     -400.3703882018 steps=  486 RMS= 0.93645E-03 Markov E=    -399.5285260     t=   492896.5
Qu     121774 E=     -399.0395961022 steps=  520 RMS= 0.96596E-03 Markov E=    -400.3703882     t=   492898.4
Qu     121775 E=     -400.3703743900 steps=  389 RMS= 0.93887E-03 Markov E=    -400.3703882     t=   492899.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121776  did not converge
Qu     121776 E=     -397.7273302272 steps=  979 RMS= 0.12358     Markov E=    -400.3703744     t=   492904.1
Qu     121777 E=     -398.1750891220 steps=  414 RMS= 0.98622E-03 Markov E=    -400.3703744     t=   492905.5
Qu     121778 E=     -398.0897347752 steps=  539 RMS= 0.71226E-03 Markov E=    -400.3703744     t=   492907.4
Qu     121779 E=     -391.9409716950 steps=  709 RMS= 0.95718E-03 Markov E=    -400.3703744     t=   492910.4
Qu     121780 E=     -395.5587316021 steps=  384 RMS= 0.93923E-03 Markov E=    -400.3703744     t=   492911.5
Qu     121781 E=     -400.3703978464 steps=  569 RMS= 0.95552E-03 Markov E=    -400.3703744     t=   492913.7
Qu     121782 E=     -395.9263517323 steps= 1037 RMS= 0.92679E-03 Markov E=    -400.3703978     t=   492918.4
Qu     121783 E=     -395.9265483605 steps=  659 RMS= 0.83575E-03 Markov E=    -400.3703978     t=   492921.0
Qu     121784 E=     2967.3193181037 steps=  838 RMS= 0.93645E-03 Markov E=    -400.3703978     t=   492924.7
Qu     121785 E=     -400.3703939978 steps=  443 RMS= 0.85837E-03 Markov E=    -400.3703978     t=   492926.2
Qu     121786 E=     -399.2307789911 steps=  368 RMS= 0.96794E-03 Markov E=    -400.3703940     t=   492927.3
Qu     121787 E=     -400.3703357474 steps=  354 RMS= 0.76049E-03 Markov E=    -400.3703940     t=   492928.3
Qu     121788 E=     -395.7586889953 steps=  562 RMS= 0.87475E-03 Markov E=    -400.3703357     t=   492930.4
Qu     121789 E=     -388.8098418873 steps=  502 RMS= 0.90235E-03 Markov E=    -395.7586890     t=   492932.2
Qu     121790 E=     -395.9386210786 steps=  763 RMS= 0.97998E-03 Markov E=    -395.7586890     t=   492935.5
Qu     121791 E=     -395.9263286797 steps=  430 RMS= 0.92183E-03 Markov E=    -395.9386211     t=   492936.9
Qu     121792 E=     -378.6124982491 steps=  746 RMS= 0.84480E-03 Markov E=    -395.9263287     t=   492940.1
Qu     121793 E=     3313.2046140074 steps=  681 RMS= 0.92162E-03 Markov E=    -395.9263287     t=   492942.8
Qu     121794 E=     -395.9263226541 steps=  470 RMS= 0.88138E-03 Markov E=    -395.9263287     t=   492944.4
Qu     121795 E=     -395.7587106866 steps=  485 RMS= 0.67106E-03 Markov E=    -395.9263227     t=   492946.1
Qu     121796 E=     -399.4869332621 steps=  511 RMS= 0.98695E-03 Markov E=    -395.7587107     t=   492947.9
Qu     121797 E=     -399.4869301055 steps=  378 RMS= 0.88535E-03 Markov E=    -399.4869333     t=   492949.1
Qu     121798 E=     -386.2111202472 steps=  580 RMS= 0.95951E-03 Markov E=    -399.4869301     t=   492951.3
Qu     121799 E=     -392.0021065154 steps=  719 RMS= 0.96703E-03 Markov E=    -399.4869301     t=   492954.2
Qu     121800 E=     -390.3943816711 steps=  656 RMS= 0.99506E-03 Markov E=    -399.4869301     t=   492956.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     121801 E=     -382.3600849941 steps=  508 RMS= 0.81258E-03 Markov E=    -399.4869301     t=   492958.6
Qu     121802 E=     -390.0244993972 steps=  522 RMS= 0.99722E-03 Markov E=    -399.4869301     t=   492960.5
Qu     121803 E=     -390.7953390600 steps=  705 RMS= 0.90879E-03 Markov E=    -399.4869301     t=   492963.4
Qu     121804 E=     -390.2201996081 steps=  435 RMS= 0.94510E-03 Markov E=    -399.4869301     t=   492964.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121805  did not converge
Qu     121805 E=     -384.0271624568 steps=  988 RMS= 0.37013E+06 Markov E=    -399.4869301     t=   492969.1
Qu     121806 E=     -398.3543363046 steps=  405 RMS= 0.96999E-03 Markov E=    -399.4869301     t=   492970.4
Qu     121807 E=     -390.1409592830 steps=  480 RMS= 0.91501E-03 Markov E=    -399.4869301     t=   492972.0
Qu     121808 E=     -398.4121863755 steps=  660 RMS= 0.98407E-03 Markov E=    -399.4869301     t=   492974.7
Qu     121809 E=     -399.4869087946 steps=  313 RMS= 0.96498E-03 Markov E=    -399.4869301     t=   492975.6
Qu     121810 E=     -400.3704013170 steps=  676 RMS= 0.98319E-03 Markov E=    -399.4869088     t=   492978.5
Qu     121811 E=     -398.0897315429 steps=  548 RMS= 0.87092E-03 Markov E=    -400.3704013     t=   492980.5
Qu     121812 E=     -400.3703772371 steps=  532 RMS= 0.87555E-03 Markov E=    -400.3704013     t=   492982.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121813  did not converge
Qu     121813 E=   563763.7186506464 steps= 9780 RMS= 0.11775E-01 Markov E=    -400.3703772     t=   493038.3
Qu     121814 E=     -400.3704069601 steps=  475 RMS= 0.94293E-03 Markov E=    -400.3703772     t=   493039.9
Qu     121815 E=     -387.6134427229 steps=  891 RMS= 0.99198E-03 Markov E=    -400.3704070     t=   493043.9
Qu     121816 E=     -380.8598976873 steps=  668 RMS= 0.86188E-03 Markov E=    -400.3704070     t=   493046.4
Qu     121817 E=     -398.3543213890 steps=  546 RMS= 0.99829E-03 Markov E=    -400.3704070     t=   493048.5
Qu     121818 E=     -400.3703956641 steps=  655 RMS= 0.77351E-03 Markov E=    -400.3704070     t=   493051.1
Qu     121819 E=     -399.4869159281 steps=  374 RMS= 0.92427E-03 Markov E=    -400.3703957     t=   493052.3
Qu     121820 E=     -395.9072287636 steps=  356 RMS= 0.93036E-03 Markov E=    -399.4869159     t=   493053.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121821  did not converge
Qu     121821 E=   563771.5149309260 steps= 7884 RMS= 0.87194E-02 Markov E=    -399.4869159     t=   493098.0
Qu     121822 E=     -385.9713318782 steps= 1043 RMS= 0.73069E-03 Markov E=    -399.4869159     t=   493102.8
Qu     121823 E=     -380.0796538483 steps=  652 RMS= 0.98955E-03 Markov E=    -399.4869159     t=   493105.4
Qu     121824 E=     -400.3704029594 steps=  650 RMS= 0.91140E-03 Markov E=    -399.4869159     t=   493107.7
Qu     121825 E=     -375.8964591178 steps=  597 RMS= 0.99167E-03 Markov E=    -400.3704030     t=   493109.6
Qu     121826 E=     -399.3334431227 steps=  464 RMS= 0.98653E-03 Markov E=    -400.3704030     t=   493111.0
Qu     121827 E=     -393.0623862748 steps=  474 RMS= 0.95382E-03 Markov E=    -399.3334431     t=   493112.4
Qu     121828 E=     -398.8030493826 steps=  368 RMS= 0.97242E-03 Markov E=    -399.3334431     t=   493113.4
Qu     121829 E=     -398.8030788550 steps=  395 RMS= 0.96598E-03 Markov E=    -398.8030494     t=   493114.5
Qu     121830 E=     -375.0384906908 steps=  890 RMS= 0.96495E-03 Markov E=    -398.8030789     t=   493117.7
Qu     121831 E=     -397.4299268841 steps=  586 RMS= 0.92090E-03 Markov E=    -398.8030789     t=   493119.6
Qu     121832 E=     -368.2634684794 steps=  865 RMS= 0.95256E-03 Markov E=    -398.8030789     t=   493122.7
Qu     121833 E=     -398.8030665163 steps=  367 RMS= 0.99876E-03 Markov E=    -398.8030789     t=   493123.7
Qu     121834 E=     -393.8157636678 steps=  726 RMS= 0.94284E-03 Markov E=    -398.8030665     t=   493126.2
Qu     121835 E=     -376.5653171444 steps=  902 RMS= 0.92364E-03 Markov E=    -398.8030665     t=   493129.5
Qu     121836 E=     -395.6480356886 steps=  426 RMS= 0.89489E-03 Markov E=    -398.8030665     t=   493130.7
Qu     121837 E=     -395.4143453472 steps=  438 RMS= 0.92177E-03 Markov E=    -398.8030665     t=   493131.9
Qu     121838 E=     -381.1472433415 steps=  441 RMS= 0.97333E-03 Markov E=    -398.8030665     t=   493133.2
Qu     121839 E=     -387.2702336970 steps=  657 RMS= 0.92295E-03 Markov E=    -398.8030665     t=   493135.4
Qu     121840 E=     -393.3864582386 steps=  683 RMS= 0.66475E-03 Markov E=    -398.8030665     t=   493137.7
Qu     121841 E=     -387.3508917025 steps=  705 RMS= 0.89952E-03 Markov E=    -398.8030665     t=   493140.1
Qu     121842 E=     -395.6487684300 steps=  621 RMS= 0.78672E-03 Markov E=    -398.8030665     t=   493142.1
Qu     121843 E=     -400.0128821010 steps=  679 RMS= 0.76974E-03 Markov E=    -398.8030665     t=   493144.4
Qu     121844 E=     -388.6010558921 steps=  739 RMS= 0.60677E-03 Markov E=    -400.0128821     t=   493146.9
Qu     121845 E=     -400.0126290782 steps=  461 RMS= 0.96911E-03 Markov E=    -400.0128821     t=   493148.2
Qu     121846 E=     -388.5515013887 steps=  368 RMS= 0.83776E-03 Markov E=    -400.0126291     t=   493149.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121847  did not converge
Qu     121847 E=   148465.3761016858 steps=  266 RMS=  83.240     Markov E=    -400.0126291     t=   493151.4
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     121848 E=     -388.3640740996 steps=  700 RMS= 0.63544E-03 Markov E=    -400.0126291     t=   493153.8
Qu     121849 E=     -400.0126072335 steps=  311 RMS= 0.85143E-03 Markov E=    -400.0126291     t=   493154.6
Qu     121850 E=     -390.7634011201 steps= 1006 RMS= 0.86235E-03 Markov E=    -400.0126072     t=   493158.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     121851 E=     -400.0126307401 steps=  432 RMS= 0.98494E-03 Markov E=    -400.0126072     t=   493159.5
Qu     121852 E=     -400.0126163344 steps=  616 RMS= 0.88485E-03 Markov E=    -400.0126307     t=   493161.6
Qu     121853 E=     -395.6481309565 steps=  630 RMS= 0.98034E-03 Markov E=    -400.0126163     t=   493163.6
Qu     121854 E=     -400.8427625205 steps=  488 RMS= 0.89051E-03 Markov E=    -400.0126163     t=   493165.1
Qu     121855 E=     -395.6197214002 steps=  865 RMS= 0.83032E-03 Markov E=    -400.8427625     t=   493168.2
Qu     121856 E=     -395.6766355044 steps=  646 RMS= 0.87624E-03 Markov E=    -400.8427625     t=   493170.3
Qu     121857 E=     -396.7154576979 steps=  530 RMS= 0.93317E-03 Markov E=    -400.8427625     t=   493172.0
Qu     121858 E=     -399.1644160043 steps=  412 RMS= 0.80451E-03 Markov E=    -400.8427625     t=   493173.1
Qu     121859 E=     -390.2612823771 steps=  548 RMS= 0.97547E-03 Markov E=    -400.8427625     t=   493174.8
Qu     121860 E=     -400.0126426555 steps=  367 RMS= 0.89496E-03 Markov E=    -400.8427625     t=   493175.8
Qu     121861 E=     -387.2842514846 steps=  803 RMS= 0.70105E-03 Markov E=    -400.0126427     t=   493178.5
Qu     121862 E=     -398.9551314688 steps=  316 RMS= 0.84063E-03 Markov E=    -400.0126427     t=   493179.3
Qu     121863 E=     -400.6181553149 steps=  407 RMS= 0.99359E-03 Markov E=    -398.9551315     t=   493180.5
Qu     121864 E=     -399.0090283599 steps=  426 RMS= 0.81411E-03 Markov E=    -400.6181553     t=   493181.7
Qu     121865 E=     -399.8129842206 steps=  389 RMS= 0.89054E-03 Markov E=    -400.6181553     t=   493182.8
Qu     121866 E=     -398.9717003611 steps=  809 RMS= 0.81519E-03 Markov E=    -399.8129842     t=   493185.7
Qu     121867 E=     -383.6071798605 steps=  842 RMS= 0.83167E-03 Markov E=    -398.9717004     t=   493188.7
Qu     121868 E=     -399.0659518634 steps=  340 RMS= 0.93672E-03 Markov E=    -398.9717004     t=   493189.6
Qu     121869 E=     -395.0444996002 steps=  520 RMS= 0.98189E-03 Markov E=    -399.0659519     t=   493191.1
Qu     121870 E=     -399.0659612902 steps=  401 RMS= 0.96031E-03 Markov E=    -399.0659519     t=   493192.3
Qu     121871 E=     -389.1484636150 steps=  710 RMS= 0.84261E-03 Markov E=    -399.0659613     t=   493194.7
Qu     121872 E=     -394.0610608274 steps=  414 RMS= 0.94490E-03 Markov E=    -399.0659613     t=   493195.9
Qu     121873 E=     -399.2931119007 steps=  477 RMS= 0.90327E-03 Markov E=    -399.0659613     t=   493197.3
Qu     121874 E=     -384.9991072893 steps=  357 RMS= 0.81304E-03 Markov E=    -399.2931119     t=   493198.3
Qu     121875 E=     -400.4439760740 steps=  509 RMS= 0.80501E-03 Markov E=    -399.2931119     t=   493199.9
Qu     121876 E=     -400.4439373776 steps=  326 RMS= 0.86009E-03 Markov E=    -400.4439761     t=   493200.7
Qu     121877 E=     -400.2280484460 steps=  473 RMS= 0.95553E-03 Markov E=    -400.4439374     t=   493202.1
Qu     121878 E=     -392.9569305251 steps=  527 RMS= 0.75075E-03 Markov E=    -400.2280484     t=   493203.7
Qu     121879 E=     -383.3631631807 steps=  596 RMS= 0.79749E-03 Markov E=    -400.2280484     t=   493205.7
Qu     121880 E=     -398.4610317460 steps=  940 RMS= 0.90613E-03 Markov E=    -400.2280484     t=   493209.2
Qu     121881 E=     -384.9222945336 steps=  500 RMS= 0.63784E-03 Markov E=    -400.2280484     t=   493210.7
Qu     121882 E=     -395.8847525259 steps=  407 RMS= 0.84337E-03 Markov E=    -400.2280484     t=   493211.8
Qu     121883 E=     -395.1362425950 steps=  435 RMS= 0.92673E-03 Markov E=    -400.2280484     t=   493213.1
Qu     121884 E=     -388.4550314915 steps=  747 RMS= 0.71403E-03 Markov E=    -400.2280484     t=   493215.7
Qu     121885 E=     -394.1624261924 steps=  561 RMS= 0.92051E-03 Markov E=    -400.2280484     t=   493217.5
Qu     121886 E=     -390.3872296523 steps=  672 RMS= 0.73384E-03 Markov E=    -400.2280484     t=   493219.7
Qu     121887 E=     3267.2034593198 steps=  616 RMS= 0.85467E-03 Markov E=    -400.2280484     t=   493221.7
Qu     121888 E=     -398.6074566538 steps=  467 RMS= 0.83551E-03 Markov E=    -400.2280484     t=   493223.1
Qu     121889 E=     -400.4439644747 steps=  459 RMS= 0.82583E-03 Markov E=    -400.2280484     t=   493224.4
Qu     121890 E=     -382.9210032661 steps=  682 RMS= 0.97196E-03 Markov E=    -400.4439645     t=   493226.6
Qu     121891 E=     -397.7205272187 steps=  398 RMS= 0.95490E-03 Markov E=    -400.4439645     t=   493227.7
Qu     121892 E=     -371.5887311751 steps=  746 RMS= 0.91640E-03 Markov E=    -400.4439645     t=   493230.3
Qu     121893 E=     -390.7521972832 steps=  732 RMS= 0.90523E-03 Markov E=    -400.4439645     t=   493232.7
Qu     121894 E=     -389.0528608775 steps=  622 RMS= 0.90116E-03 Markov E=    -400.4439645     t=   493234.8
Qu     121895 E=     -400.2271177141 steps=  474 RMS= 0.80276E-03 Markov E=    -400.4439645     t=   493236.2
Qu     121896 E=     -397.4806438598 steps=  685 RMS= 0.93890E-03 Markov E=    -400.4439645     t=   493238.5
Qu     121897 E=     -394.4038126317 steps=  665 RMS= 0.92645E-03 Markov E=    -400.4439645     t=   493240.7
Qu     121898 E=     -400.4439388454 steps=  320 RMS= 0.98182E-03 Markov E=    -400.4439645     t=   493241.5
Qu     121899 E=     -389.6599756389 steps=  531 RMS= 0.81220E-03 Markov E=    -400.4439388     t=   493243.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121900  did not converge
Qu     121900 E=   559877.0118077620 steps= 9583 RMS= 0.12256E-01 Markov E=    -400.4439388     t=   493286.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     121901 E=     -391.9485507796 steps=  767 RMS= 0.91637E-03 Markov E=    -400.4439388     t=   493288.7
Qu     121902 E=     -393.3973651003 steps=  827 RMS= 0.92758E-03 Markov E=    -400.4439388     t=   493291.7
Qu     121903 E=     -400.4439575249 steps=  356 RMS= 0.92313E-03 Markov E=    -400.4439388     t=   493292.6
Qu     121904 E=     -400.4439717933 steps=  416 RMS= 0.85723E-03 Markov E=    -400.4439575     t=   493293.8
Qu     121905 E=     -395.9845201923 steps=  520 RMS= 0.96768E-03 Markov E=    -400.4439718     t=   493295.4
Qu     121906 E=     -396.9255789413 steps=  645 RMS= 0.79997E-03 Markov E=    -400.4439718     t=   493297.6
Qu     121907 E=     -371.1140599488 steps=  510 RMS= 0.91292E-03 Markov E=    -400.4439718     t=   493299.2
Qu     121908 E=     -400.4439692976 steps=  371 RMS= 0.78535E-03 Markov E=    -400.4439718     t=   493300.2
Qu     121909 E=     -400.2277340218 steps=  770 RMS= 0.85424E-03 Markov E=    -400.4439693     t=   493302.8
Qu     121910 E=     -400.4439572092 steps=  358 RMS= 0.84640E-03 Markov E=    -400.2277340     t=   493303.8
Qu     121911 E=     -388.0441478660 steps=  901 RMS= 0.60111E-03 Markov E=    -400.4439572     t=   493307.0
Qu     121912 E=     -399.2931801683 steps=  731 RMS= 0.75316E-03 Markov E=    -400.4439572     t=   493309.6
Qu     121913 E=     -392.9240801588 steps=  617 RMS= 0.99876E-03 Markov E=    -399.2931802     t=   493311.5
Qu     121914 E=     -399.2930855609 steps=  450 RMS= 0.96200E-03 Markov E=    -399.2931802     t=   493312.8
Qu     121915 E=     -396.6255310818 steps=  473 RMS= 0.97602E-03 Markov E=    -399.2930856     t=   493314.2
Qu     121916 E=     -397.6007255662 steps=  506 RMS= 0.90851E-03 Markov E=    -399.2930856     t=   493315.8
Qu     121917 E=     -399.2931011937 steps=  324 RMS= 0.92544E-03 Markov E=    -399.2930856     t=   493316.7
Qu     121918 E=     -400.4439404832 steps=  453 RMS= 0.94736E-03 Markov E=    -399.2931012     t=   493318.0
Qu     121919 E=     -399.2930952588 steps=  427 RMS= 0.98594E-03 Markov E=    -400.4439405     t=   493319.2
Qu     121920 E=     -396.2165786934 steps=  567 RMS= 0.94051E-03 Markov E=    -400.4439405     t=   493321.0
Qu     121921 E=     -396.5702614073 steps=  518 RMS= 0.88721E-03 Markov E=    -400.4439405     t=   493322.6
Qu     121922 E=     -397.7814805698 steps=  937 RMS= 0.94563E-03 Markov E=    -400.4439405     t=   493326.1
Qu     121923 E=     3267.4422716095 steps=  825 RMS= 0.96239E-03 Markov E=    -400.4439405     t=   493329.0
Qu     121924 E=     -396.8538877244 steps=  590 RMS= 0.78159E-03 Markov E=    -400.4439405     t=   493330.9
Qu     121925 E=     -385.9678485644 steps=  667 RMS= 0.70341E-03 Markov E=    -400.4439405     t=   493333.0
Qu     121926 E=     -400.4439587368 steps=  517 RMS= 0.80267E-03 Markov E=    -400.4439405     t=   493334.7
Qu     121927 E=     -377.9092383412 steps=  642 RMS= 0.93829E-03 Markov E=    -400.4439587     t=   493336.8
Qu     121928 E=     -377.8885460332 steps=  623 RMS= 0.98900E-03 Markov E=    -400.4439587     t=   493338.8
Qu     121929 E=     -400.4439631374 steps=  399 RMS= 0.96674E-03 Markov E=    -400.4439587     t=   493339.9
Qu     121930 E=     -385.3011757335 steps=  530 RMS= 0.95635E-03 Markov E=    -400.4439631     t=   493341.6
Qu     121931 E=     -400.2271708290 steps=  562 RMS= 0.95828E-03 Markov E=    -400.4439631     t=   493343.4
Qu     121932 E=     -381.2839702897 steps=  486 RMS= 0.83888E-03 Markov E=    -400.2271708     t=   493344.8
Qu     121933 E=   147139.2062188929 steps= 4672 RMS= 0.66194E-03 Markov E=    -400.2271708     t=   493364.9
Qu     121934 E=     -400.2271528510 steps=  350 RMS= 0.99085E-03 Markov E=    -400.2271708     t=   493365.8
Qu     121935 E=     -396.1533042359 steps=  510 RMS= 0.77268E-03 Markov E=    -400.2271529     t=   493367.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121936  did not converge
Qu     121936 E=   294647.9234281198 steps=  161 RMS=  121.70     Markov E=    -400.2271529     t=   493368.4
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     121937 E=     -375.1835727561 steps=  487 RMS= 0.86787E-03 Markov E=    -400.2271529     t=   493369.9
Qu     121938 E=     -383.1077342330 steps=  421 RMS= 0.76381E-03 Markov E=    -400.2271529     t=   493371.1
Qu     121939 E=     -391.6836251377 steps=  554 RMS= 0.98131E-03 Markov E=    -400.2271529     t=   493372.8
Qu     121940 E=     -394.9840126344 steps=  523 RMS= 0.94879E-03 Markov E=    -400.2271529     t=   493374.4
Qu     121941 E=     -388.2783464020 steps=  483 RMS= 0.76020E-03 Markov E=    -400.2271529     t=   493375.8
Qu     121942 E=     -367.4285330746 steps=  717 RMS= 0.80118E-03 Markov E=    -400.2271529     t=   493378.3
Qu     121943 E=     -400.2271449781 steps=  337 RMS= 0.99026E-03 Markov E=    -400.2271529     t=   493379.2
Qu     121944 E=     -400.4439309460 steps=  420 RMS= 0.93106E-03 Markov E=    -400.2271450     t=   493380.4
WARNING - Quench  121945  did not converge
Qu     121945 E=   607215.6242438557 steps=10000 RMS= 0.95765     Markov E=    -400.4439309     t=   493424.8
Qu     121946 E=     -377.6745944682 steps=  708 RMS= 0.92528E-03 Markov E=    -400.4439309     t=   493427.1
Qu     121947 E=     -399.1283173065 steps=  678 RMS= 0.95822E-03 Markov E=    -400.4439309     t=   493429.4
Qu     121948 E=     -397.3949226325 steps=  359 RMS= 0.83303E-03 Markov E=    -400.4439309     t=   493430.4
Qu     121949 E=     -400.2271416814 steps=  399 RMS= 0.89632E-03 Markov E=    -400.4439309     t=   493431.5
Qu     121950 E=     -396.7279650569 steps=  389 RMS= 0.87543E-03 Markov E=    -400.2271417     t=   493432.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121951  did not converge
Qu     121951 E=   609204.1390489008 steps= 8574 RMS= 0.40852E-02 Markov E=    -396.7279651     t=   493471.3
Qu     121952 E=     -371.9590374948 steps=  813 RMS= 0.72135E-03 Markov E=    -396.7279651     t=   493474.2
Qu     121953 E=     2805.6342552381 steps=  875 RMS= 0.89895E-03 Markov E=    -396.7279651     t=   493477.4
Qu     121954 E=     -394.8422971928 steps=  878 RMS= 0.90882E-03 Markov E=    -396.7279651     t=   493480.6
Qu     121955 E=     -395.3602085981 steps=  437 RMS= 0.86256E-03 Markov E=    -396.7279651     t=   493481.8
Qu     121956 E=     -371.9496566577 steps=  674 RMS= 0.98965E-03 Markov E=    -395.3602086     t=   493484.0
Qu     121957 E=     -394.8458083346 steps=  531 RMS= 0.91035E-03 Markov E=    -395.3602086     t=   493485.6
Qu     121958 E=     -383.9683828360 steps=  796 RMS= 0.91310E-03 Markov E=    -394.8458083     t=   493488.4
Qu     121959 E=     -400.2271649932 steps=  524 RMS= 0.81868E-03 Markov E=    -394.8458083     t=   493490.1
Qu     121960 E=     -400.2271494692 steps=  362 RMS= 0.90255E-03 Markov E=    -400.2271650     t=   493491.0
Qu     121961 E=     -398.4044336633 steps=  627 RMS= 0.99052E-03 Markov E=    -400.2271495     t=   493493.1
Qu     121962 E=     -395.3193937932 steps=  493 RMS= 0.84133E-03 Markov E=    -400.2271495     t=   493494.6
Qu     121963 E=     -378.3554790563 steps=  786 RMS= 0.99717E-03 Markov E=    -400.2271495     t=   493497.1
Qu     121964 E=     -388.1971706552 steps=  625 RMS= 0.98779E-03 Markov E=    -400.2271495     t=   493499.1
Qu     121965 E=     -379.5531246387 steps=  490 RMS= 0.90922E-03 Markov E=    -400.2271495     t=   493500.5
Qu     121966 E=     -394.8460039438 steps=  748 RMS= 0.98370E-03 Markov E=    -400.2271495     t=   493503.1
Qu     121967 E=     -393.8229640369 steps=  416 RMS= 0.97550E-03 Markov E=    -400.2271495     t=   493504.3
Qu     121968 E=     -400.2271227316 steps=  374 RMS= 0.84361E-03 Markov E=    -400.2271495     t=   493505.3
Qu     121969 E=     -395.3875088851 steps=  702 RMS= 0.89385E-03 Markov E=    -400.2271227     t=   493507.7
Qu     121970 E=     -395.9575416137 steps=  805 RMS= 0.84499E-03 Markov E=    -400.2271227     t=   493510.6
Qu     121971 E=     -390.3870978688 steps=  654 RMS= 0.57971E-03 Markov E=    -400.2271227     t=   493512.8
Qu     121972 E=     -396.3721396478 steps=  427 RMS= 0.96767E-03 Markov E=    -400.2271227     t=   493514.0
Qu     121973 E=     -368.3773962174 steps=  789 RMS= 0.72445E-03 Markov E=    -396.3721396     t=   493516.8
Qu     121974 E=     2784.6398312746 steps=  843 RMS= 0.59495E-03 Markov E=    -396.3721396     t=   493519.7
Qu     121975 E=     -389.9744325248 steps=  774 RMS= 0.84974E-03 Markov E=    -396.3721396     t=   493522.5
Qu     121976 E=     -399.2930872014 steps=  461 RMS= 0.96458E-03 Markov E=    -396.3721396     t=   493523.8
Qu     121977 E=     -398.0877658232 steps=  537 RMS= 0.76679E-03 Markov E=    -399.2930872     t=   493525.5
Qu     121978 E=     -399.2931253000 steps=  419 RMS= 0.63687E-03 Markov E=    -399.2930872     t=   493526.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  121979  did not converge
Qu     121979 E=   428802.8453389099 steps= 9359 RMS= 0.62355E-02 Markov E=    -399.2931253     t=   493569.3
Qu     121980 E=     -394.3963711393 steps=  941 RMS= 0.98499E-03 Markov E=    -399.2931253     t=   493572.8
Qu     121981 E=     3274.8904079706 steps= 1015 RMS= 0.74739E-03 Markov E=    -399.2931253     t=   493576.5
Qu     121982 E=     -373.2639935117 steps=  622 RMS= 0.94804E-03 Markov E=    -399.2931253     t=   493578.5
Qu     121983 E=     -400.4439649366 steps=  482 RMS= 0.99048E-03 Markov E=    -399.2931253     t=   493579.9
Qu     121984 E=     -374.2774191286 steps=  711 RMS= 0.85261E-03 Markov E=    -400.4439649     t=   493582.0
Qu     121985 E=     -394.8496038305 steps=  558 RMS= 0.96886E-03 Markov E=    -400.4439649     t=   493583.8
Qu     121986 E=     -400.4439511716 steps=  413 RMS= 0.94882E-03 Markov E=    -400.4439649     t=   493585.0
Qu     121987 E=     3272.3311933711 steps=  763 RMS= 0.86888E-03 Markov E=    -400.4439512     t=   493587.6
Qu     121988 E=     2966.5376811620 steps=  698 RMS= 0.86523E-03 Markov E=    -400.4439512     t=   493590.0
Qu     121989 E=     -381.2839892242 steps=  456 RMS= 0.85550E-03 Markov E=    -400.4439512     t=   493591.3
Qu     121990 E=     -399.0378606704 steps=  753 RMS= 0.82543E-03 Markov E=    -400.4439512     t=   493593.9
Qu     121991 E=     -384.6218001538 steps=  395 RMS= 0.79677E-03 Markov E=    -400.4439512     t=   493595.0
Qu     121992 E=     -398.1824879680 steps=  475 RMS= 0.95543E-03 Markov E=    -400.4439512     t=   493596.4
Qu     121993 E=     -385.4681188990 steps=  933 RMS= 0.93772E-03 Markov E=    -400.4439512     t=   493599.6
Qu     121994 E=     -391.4859036042 steps=  919 RMS= 0.90932E-03 Markov E=    -400.4439512     t=   493603.0
Qu     121995 E=     -379.4827900394 steps=  554 RMS= 0.92947E-03 Markov E=    -400.4439512     t=   493604.7
Qu     121996 E=     -400.2271692571 steps=  378 RMS= 0.58299E-03 Markov E=    -400.4439512     t=   493605.7
Qu     121997 E=     -400.2271516236 steps=  481 RMS= 0.87018E-03 Markov E=    -400.2271693     t=   493607.2
Qu     121998 E=     -400.2271550357 steps=  480 RMS= 0.86291E-03 Markov E=    -400.2271516     t=   493608.6
Qu     121999 E=     2969.2777258203 steps=  454 RMS= 0.96869E-03 Markov E=    -400.2271550     t=   493609.9
Qu     122000 E=     -400.2271453238 steps=  303 RMS= 0.99006E-03 Markov E=    -400.2271550     t=   493610.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122001  did not converge
Qu     122001 E=     -400.7018914629 steps=  984 RMS= 0.11441     Markov E=    -400.2271453     t=   493614.4
Qu     122002 E=     -397.4915071022 steps=  886 RMS= 0.90729E-03 Markov E=    -400.7018915     t=   493617.6
Qu     122003 E=     -392.0338619117 steps=  651 RMS= 0.91819E-03 Markov E=    -397.4915071     t=   493619.8
Qu     122004 E=     -389.2273479740 steps=  788 RMS= 0.97562E-03 Markov E=    -397.4915071     t=   493622.5
Qu     122005 E=     -397.1834386744 steps=  543 RMS= 0.98452E-03 Markov E=    -397.4915071     t=   493624.2
Qu     122006 E=     -380.9120255508 steps=  794 RMS= 0.83283E-03 Markov E=    -397.1834387     t=   493626.9
Qu     122007 E=     -397.5087069326 steps=  885 RMS= 0.75549E-03 Markov E=    -397.1834387     t=   493629.9
Qu     122008 E=     -393.0773394369 steps=  733 RMS= 0.69625E-03 Markov E=    -397.5087069     t=   493632.4
Qu     122009 E=     -344.4439970711 steps=  821 RMS= 0.70199E-03 Markov E=    -397.5087069     t=   493635.3
Qu     122010 E=     -397.5565036526 steps=  313 RMS= 0.86996E-03 Markov E=    -397.5087069     t=   493636.1
Qu     122011 E=     -393.0040616752 steps=  731 RMS= 0.73025E-03 Markov E=    -397.5565037     t=   493638.6
Qu     122012 E=     -395.3002458728 steps=  964 RMS= 0.70295E-03 Markov E=    -397.5565037     t=   493642.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     122013 E=     -399.0370555453 steps=  680 RMS= 0.98928E-03 Markov E=    -397.5565037     t=   493644.9
Qu     122014 E=     -397.8242157786 steps=  569 RMS= 0.85080E-03 Markov E=    -399.0370555     t=   493646.7
Qu     122015 E=     -393.3130597672 steps=  447 RMS= 0.92344E-03 Markov E=    -399.0370555     t=   493648.0
Qu     122016 E=     -392.0086399665 steps=  895 RMS= 0.84259E-03 Markov E=    -399.0370555     t=   493651.1
Qu     122017 E=     -399.0370790600 steps=  662 RMS= 0.98379E-03 Markov E=    -399.0370555     t=   493653.3
Qu     122018 E=     -393.1915924071 steps=  684 RMS= 0.94576E-03 Markov E=    -399.0370791     t=   493655.7
Qu     122019 E=     -399.0370357813 steps=  457 RMS= 0.98104E-03 Markov E=    -399.0370791     t=   493657.0
Qu     122020 E=     -397.8097195355 steps=  590 RMS= 0.82444E-03 Markov E=    -399.0370358     t=   493658.9
Qu     122021 E=     -397.0201655469 steps=  677 RMS= 0.81277E-03 Markov E=    -399.0370358     t=   493661.1
Qu     122022 E=     -384.1267278993 steps=  723 RMS= 0.93294E-03 Markov E=    -399.0370358     t=   493663.6
Qu     122023 E=     -385.1024606163 steps=  414 RMS= 0.89335E-03 Markov E=    -399.0370358     t=   493664.7
Qu     122024 E=     -399.0370446218 steps=  363 RMS= 0.99367E-03 Markov E=    -399.0370358     t=   493665.7
Qu     122025 E=     -397.5337234311 steps=  743 RMS= 0.94603E-03 Markov E=    -399.0370446     t=   493668.2
WARNING - Quench  122026  did not converge
Qu     122026 E=  1004190.5592980780 steps=10000 RMS=  1.5357     Markov E=    -399.0370446     t=   493713.3
Qu     122027 E=     -399.0370663630 steps=  479 RMS= 0.98942E-03 Markov E=    -399.0370446     t=   493714.7
Qu     122028 E=     -399.0370429488 steps=  367 RMS= 0.99245E-03 Markov E=    -399.0370664     t=   493715.7
Qu     122029 E=     -394.1903895301 steps=  460 RMS= 0.78734E-03 Markov E=    -399.0370429     t=   493717.1
Qu     122030 E=     -392.9569461831 steps=  492 RMS= 0.67885E-03 Markov E=    -399.0370429     t=   493718.5
Qu     122031 E=     -371.7009885735 steps=  722 RMS= 0.86505E-03 Markov E=    -399.0370429     t=   493720.9
Qu     122032 E=     -389.1781829650 steps=  779 RMS= 0.81124E-03 Markov E=    -399.0370429     t=   493723.6
Qu     122033 E=     -397.5568842151 steps=  643 RMS= 0.88635E-03 Markov E=    -399.0370429     t=   493725.6
Qu     122034 E=     -390.1509242251 steps=  624 RMS= 0.80639E-03 Markov E=    -397.5568842     t=   493727.7
WARNING - Quench  122035  did not converge
Qu     122035 E=  1004196.0030587030 steps=10000 RMS=  1.0072     Markov E=    -397.5568842     t=   493772.3
Qu     122036 E=     -381.0645096947 steps=  608 RMS= 0.98024E-03 Markov E=    -397.5568842     t=   493774.3
Qu     122037 E=     -397.8096996783 steps=  459 RMS= 0.98843E-03 Markov E=    -397.5568842     t=   493775.6
Qu     122038 E=     -397.2974088651 steps=  522 RMS= 0.94896E-03 Markov E=    -397.8096997     t=   493777.2
Qu     122039 E=     -397.8096526107 steps=  389 RMS= 0.99584E-03 Markov E=    -397.8096997     t=   493778.2
Qu     122040 E=     -398.4991846417 steps=  382 RMS= 0.76586E-03 Markov E=    -397.8096526     t=   493779.3
Qu     122041 E=     -397.4824070863 steps=  423 RMS= 0.75850E-03 Markov E=    -398.4991846     t=   493780.5
Qu     122042 E=     -382.2468067098 steps=  547 RMS= 0.87781E-03 Markov E=    -397.4824071     t=   493782.2
Qu     122043 E=     -397.4823691466 steps=  333 RMS= 0.92263E-03 Markov E=    -397.4824071     t=   493783.0
Qu     122044 E=     -395.0499557626 steps=  656 RMS= 0.95900E-03 Markov E=    -397.4823691     t=   493785.2
Qu     122045 E=     -385.0437866153 steps=  623 RMS= 0.92669E-03 Markov E=    -397.4823691     t=   493787.2
Qu     122046 E=     -398.5423188999 steps=  383 RMS= 0.93938E-03 Markov E=    -397.4823691     t=   493788.3
Qu     122047 E=     3258.1999285674 steps=  828 RMS= 0.88412E-03 Markov E=    -398.5423189     t=   493791.1
Qu     122048 E=     -398.5423376910 steps=  332 RMS= 0.95168E-03 Markov E=    -398.5423189     t=   493791.9
Qu     122049 E=     -395.5467417149 steps=  452 RMS= 0.86968E-03 Markov E=    -398.5423377     t=   493793.3
Qu     122050 E=     -392.2193889465 steps=  397 RMS= 0.97877E-03 Markov E=    -398.5423377     t=   493794.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     122051 E=     -398.5423184756 steps=  363 RMS= 0.81398E-03 Markov E=    -398.5423377     t=   493795.3
Qu     122052 E=     -366.1289656990 steps=  767 RMS= 0.66669E-03 Markov E=    -398.5423185     t=   493798.0
Qu     122053 E=     -398.5423296623 steps=  457 RMS= 0.83114E-03 Markov E=    -398.5423185     t=   493799.3
Qu     122054 E=     -398.0710040482 steps=  377 RMS= 0.99958E-03 Markov E=    -398.5423297     t=   493800.4
Qu     122055 E=     -387.4767374974 steps=  527 RMS= 0.93833E-03 Markov E=    -398.0710040     t=   493802.0
Qu     122056 E=     -392.6513025871 steps=  649 RMS= 0.98960E-03 Markov E=    -398.0710040     t=   493804.0
Qu     122057 E=     -386.6629120278 steps= 1100 RMS= 0.64353E-03 Markov E=    -398.0710040     t=   493808.1
WARNING - Quench  122058  did not converge
Qu     122058 E=   414872.0621252043 steps=10000 RMS= 0.13738     Markov E=    -398.0710040     t=   493852.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122059  did not converge
Qu     122059 E=     -393.5765695628 steps=  986 RMS= 0.39507E-02 Markov E=    -398.0710040     t=   493856.4
Qu     122060 E=     -398.4904101161 steps=  626 RMS= 0.90961E-03 Markov E=    -398.0710040     t=   493858.4
Qu     122061 E=     -391.6917542718 steps=  551 RMS= 0.79028E-03 Markov E=    -398.4904101     t=   493860.1
Qu     122062 E=     -380.3700448709 steps=  963 RMS= 0.93778E-03 Markov E=    -398.4904101     t=   493863.6
Qu     122063 E=     -388.6055256033 steps=  661 RMS= 0.95544E-03 Markov E=    -398.4904101     t=   493865.8
Qu     122064 E=     -398.4908170859 steps=  583 RMS= 0.93029E-03 Markov E=    -398.4904101     t=   493867.7
Qu     122065 E=     -395.0704025508 steps=  359 RMS= 0.90690E-03 Markov E=    -398.4908171     t=   493868.6
Qu     122066 E=     -398.4903762328 steps=  376 RMS= 0.99275E-03 Markov E=    -398.4908171     t=   493869.7
Qu     122067 E=     -399.4052442033 steps=  373 RMS= 0.98271E-03 Markov E=    -398.4903762     t=   493870.7
Qu     122068 E=     -381.6894570805 steps=  883 RMS= 0.95292E-03 Markov E=    -399.4052442     t=   493873.9
Qu     122069 E=     -396.7866008236 steps=  632 RMS= 0.76545E-03 Markov E=    -399.4052442     t=   493876.0
Qu     122070 E=     -395.3411954651 steps=  725 RMS= 0.93835E-03 Markov E=    -396.7866008     t=   493878.5
Qu     122071 E=     -395.3411015212 steps=  340 RMS= 0.89935E-03 Markov E=    -395.3411955     t=   493879.4
Qu     122072 E=     -398.5630522516 steps=  503 RMS= 0.99309E-03 Markov E=    -395.3411015     t=   493880.9
Qu     122073 E=     -397.6698726787 steps=  502 RMS= 0.91816E-03 Markov E=    -398.5630523     t=   493882.5
Qu     122074 E=     -400.0462414575 steps=  453 RMS= 0.97405E-03 Markov E=    -398.5630523     t=   493883.8
Qu     122075 E=     -393.4326329524 steps=  517 RMS= 0.85246E-03 Markov E=    -400.0462415     t=   493885.4
Qu     122076 E=     -379.3520100917 steps=  628 RMS= 0.82160E-03 Markov E=    -400.0462415     t=   493887.3
Qu     122077 E=     -395.0391053173 steps=  903 RMS= 0.81956E-03 Markov E=    -400.0462415     t=   493890.5
Qu     122078 E=     -400.0462045076 steps=  405 RMS= 0.94127E-03 Markov E=    -400.0462415     t=   493891.6
Qu     122079 E=     -398.5631055367 steps=  505 RMS= 0.93494E-03 Markov E=    -400.0462045     t=   493893.2
Qu     122080 E=     -398.7361511778 steps=  457 RMS= 0.92000E-03 Markov E=    -400.0462045     t=   493894.5
Qu     122081 E=     -388.7408649587 steps=  785 RMS= 0.75076E-03 Markov E=    -400.0462045     t=   493897.2
Qu     122082 E=     -398.7361987833 steps=  553 RMS= 0.97252E-03 Markov E=    -400.0462045     t=   493898.9
Qu     122083 E=     3266.3715455045 steps=  837 RMS= 0.53002E-03 Markov E=    -398.7361988     t=   493901.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122084  did not converge
Qu     122084 E=     -398.8931569267 steps=  984 RMS= 0.17218     Markov E=    -398.7361988     t=   493905.4
Qu     122085 E=     -398.7361765354 steps=  517 RMS= 0.90472E-03 Markov E=    -398.8931569     t=   493907.0
Qu     122086 E=     -398.7361487669 steps=  804 RMS= 0.69953E-03 Markov E=    -398.7361765     t=   493909.8
Qu     122087 E=     -398.7361722122 steps=  566 RMS= 0.95920E-03 Markov E=    -398.7361488     t=   493911.7
Qu     122088 E=     -398.7361849536 steps=  439 RMS= 0.83849E-03 Markov E=    -398.7361722     t=   493912.9
Qu     122089 E=     -398.7361938852 steps=  558 RMS= 0.94228E-03 Markov E=    -398.7361850     t=   493914.7
Qu     122090 E=     -395.5290014814 steps=  728 RMS= 0.88680E-03 Markov E=    -398.7361939     t=   493917.2
Qu     122091 E=     -390.0789043985 steps=  416 RMS= 0.63299E-03 Markov E=    -398.7361939     t=   493918.3
Qu     122092 E=     -398.7361634625 steps=  334 RMS= 0.98924E-03 Markov E=    -398.7361939     t=   493919.2
Qu     122093 E=     -397.7103485331 steps=  570 RMS= 0.97169E-03 Markov E=    -398.7361635     t=   493921.0
Qu     122094 E=     -380.9992883288 steps=  775 RMS= 0.96532E-03 Markov E=    -397.7103485     t=   493923.7
Qu     122095 E=     -393.4981256180 steps=  513 RMS= 0.79575E-03 Markov E=    -397.7103485     t=   493925.3
Qu     122096 E=     -393.0648868843 steps=  818 RMS= 0.73725E-03 Markov E=    -397.7103485     t=   493928.0
Qu     122097 E=     -397.3397849538 steps=  451 RMS= 0.84296E-03 Markov E=    -397.7103485     t=   493929.4
Qu     122098 E=     -398.9588796307 steps=  535 RMS= 0.81917E-03 Markov E=    -397.3397850     t=   493931.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122099  did not converge
Qu     122099 E=     -373.2984833937 steps=  996 RMS= 0.94160E-02 Markov E=    -398.9588796     t=   493934.8
Qu     122100 E=     -398.9588674259 steps=  644 RMS= 0.99681E-03 Markov E=    -398.9588796     t=   493937.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     122101 E=     -393.7270805546 steps=  449 RMS= 0.88388E-03 Markov E=    -398.9588674     t=   493938.3
Qu     122102 E=     -390.4483558210 steps=  957 RMS= 0.66507E-03 Markov E=    -398.9588674     t=   493941.7
Qu     122103 E=     -400.1067040321 steps=  500 RMS= 0.89729E-03 Markov E=    -398.9588674     t=   493943.2
Qu     122104 E=     -400.1066960310 steps=  391 RMS= 0.76973E-03 Markov E=    -400.1067040     t=   493944.3
Qu     122105 E=     -392.2512257490 steps=  800 RMS= 0.90905E-03 Markov E=    -400.1066960     t=   493947.0
Qu     122106 E=     -382.0250878573 steps=  840 RMS= 0.83574E-03 Markov E=    -400.1066960     t=   493949.8
Qu     122107 E=     -396.1431678791 steps=  503 RMS= 0.95735E-03 Markov E=    -400.1066960     t=   493951.4
Qu     122108 E=     -400.1087373334 steps=  365 RMS= 0.95262E-03 Markov E=    -400.1066960     t=   493952.3
Qu     122109 E=     -400.1066857593 steps=  393 RMS= 0.99445E-03 Markov E=    -400.1087373     t=   493953.4
Qu     122110 E=     -391.3574265947 steps=  823 RMS= 0.85373E-03 Markov E=    -400.1066858     t=   493956.3
Qu     122111 E=     -379.1639831331 steps=  565 RMS= 0.91904E-03 Markov E=    -400.1066858     t=   493958.1
Qu     122112 E=     -388.9469618387 steps=  711 RMS= 0.86706E-03 Markov E=    -400.1066858     t=   493960.5
Qu     122113 E=     -379.0347454299 steps=  830 RMS= 0.85792E-03 Markov E=    -400.1066858     t=   493963.5
Qu     122114 E=     -396.1431319226 steps=  502 RMS= 0.82126E-03 Markov E=    -400.1066858     t=   493965.0
Qu     122115 E=     -387.3630051485 steps= 1555 RMS= 0.92886E-03 Markov E=    -396.1431319     t=   493971.1
Qu     122116 E=     -387.5718952229 steps=  714 RMS= 0.85632E-03 Markov E=    -387.3630051     t=   493973.5
Qu     122117 E=     -388.2012262064 steps=  615 RMS= 0.94246E-03 Markov E=    -387.5718952     t=   493975.4
Qu     122118 E=     -387.6877188423 steps=  687 RMS= 0.61600E-03 Markov E=    -388.2012262     t=   493977.6
Qu     122119 E=     -373.6134919760 steps= 1484 RMS= 0.79368E-03 Markov E=    -387.6877188     t=   493983.4
Qu     122120 E=     -384.8855305974 steps=  869 RMS= 0.74743E-03 Markov E=    -387.6877188     t=   493986.2
Qu     122121 E=     -388.1982307091 steps=  714 RMS= 0.62182E-03 Markov E=    -387.6877188     t=   493988.6
Qu     122122 E=     -390.9622932313 steps=  924 RMS= 0.93251E-03 Markov E=    -388.1982307     t=   493991.9
Qu     122123 E=     -390.7905158882 steps=  852 RMS= 0.98079E-03 Markov E=    -390.9622932     t=   493994.9
Qu     122124 E=     -380.7430624319 steps=  904 RMS= 0.94429E-03 Markov E=    -390.7905159     t=   493998.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122125  did not converge
Qu     122125 E=   403321.1863178897 steps= 9649 RMS= 0.84841E-02 Markov E=    -390.7905159     t=   494040.8
Qu     122126 E=     -390.7839668685 steps=  453 RMS= 0.99352E-03 Markov E=    -390.7905159     t=   494042.1
Qu     122127 E=     -390.4566815625 steps=  741 RMS= 0.47546E-03 Markov E=    -390.7839669     t=   494044.5
Qu     122128 E=     -390.5610638547 steps=  631 RMS= 0.89472E-03 Markov E=    -390.4566816     t=   494046.5
Qu     122129 E=     -390.5204266324 steps=  459 RMS= 0.93399E-03 Markov E=    -390.5610639     t=   494047.9
Qu     122130 E=     -390.5204501504 steps=  588 RMS= 0.77862E-03 Markov E=    -390.5204266     t=   494049.7
Qu     122131 E=     -380.7024935674 steps=  893 RMS= 0.98142E-03 Markov E=    -390.5204502     t=   494052.8
Qu     122132 E=     -390.5204217369 steps=  514 RMS= 0.97493E-03 Markov E=    -390.5204502     t=   494054.4
Qu     122133 E=     -387.3799486939 steps=  778 RMS= 0.69320E-03 Markov E=    -390.5204217     t=   494057.1
Qu     122134 E=     -397.8626043396 steps=  951 RMS= 0.97953E-03 Markov E=    -390.5204217     t=   494060.6
Qu     122135 E=     -384.9201793965 steps=  958 RMS= 0.97962E-03 Markov E=    -397.8626043     t=   494063.9
Qu     122136 E=     -389.3222836140 steps=  877 RMS= 0.86787E-03 Markov E=    -397.8626043     t=   494067.0
Qu     122137 E=     -390.1848786901 steps=  692 RMS= 0.96735E-03 Markov E=    -397.8626043     t=   494069.3
Qu     122138 E=     -389.8752513741 steps=  699 RMS= 0.85559E-03 Markov E=    -397.8626043     t=   494071.6
Qu     122139 E=     -382.6808224088 steps=  691 RMS= 0.98628E-03 Markov E=    -389.8752514     t=   494073.9
Qu     122140 E=     -390.1500094475 steps=  589 RMS= 0.93004E-03 Markov E=    -389.8752514     t=   494075.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122141  did not converge
Qu     122141 E=     3294.0128424182 steps=  996 RMS= 0.48392E-02 Markov E=    -390.1500094     t=   494079.5
Qu     122142 E=     -374.2874612476 steps=  898 RMS= 0.86679E-03 Markov E=    -390.1500094     t=   494082.7
Qu     122143 E=     -389.7294846406 steps=  651 RMS= 0.86182E-03 Markov E=    -390.1500094     t=   494084.8
Qu     122144 E=     -389.7294440772 steps=  464 RMS= 0.84212E-03 Markov E=    -389.7294846     t=   494086.2
Qu     122145 E=     -379.1240238758 steps=  945 RMS= 0.78813E-03 Markov E=    -389.7294441     t=   494089.4
Qu     122146 E=     6648.5190163691 steps=  876 RMS= 0.97381E-03 Markov E=    -389.7294441     t=   494092.4
Qu     122147 E=     -388.6881037045 steps=  879 RMS= 0.93235E-03 Markov E=    -389.7294441     t=   494095.6
Qu     122148 E=     -386.4001536701 steps=  890 RMS= 0.49151E-03 Markov E=    -389.7294441     t=   494098.6
Qu     122149 E=     -391.8594687589 steps=  664 RMS= 0.97957E-03 Markov E=    -389.7294441     t=   494100.8
Qu     122150 E=     -391.8595362909 steps=  376 RMS= 0.81411E-03 Markov E=    -391.8594688     t=   494101.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     122151 E=     -375.7926236840 steps=  629 RMS= 0.82288E-03 Markov E=    -391.8595363     t=   494103.9
Qu     122152 E=     -391.8595627924 steps=  625 RMS= 0.79819E-03 Markov E=    -391.8595363     t=   494105.9
Qu     122153 E=     -391.8595765854 steps=  580 RMS= 0.96850E-03 Markov E=    -391.8595628     t=   494107.8
Qu     122154 E=     2980.7040624038 steps=  723 RMS= 0.63758E-03 Markov E=    -391.8595766     t=   494110.2
Qu     122155 E=     -389.6225931090 steps=  501 RMS= 0.94827E-03 Markov E=    -391.8595766     t=   494111.7
Qu     122156 E=     -391.8595680440 steps=  417 RMS= 0.99112E-03 Markov E=    -391.8595766     t=   494112.9
WARNING - Quench  122157  did not converge
Qu     122157 E=   606405.8974980584 steps=10000 RMS= 0.27154     Markov E=    -391.8595680     t=   494158.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122158  did not converge
Qu     122158 E=     -385.6796557392 steps=  994 RMS= 0.10814E+11 Markov E=    -391.8595680     t=   494162.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122159  did not converge
Qu     122159 E=     -391.3192941560 steps=  994 RMS= 0.34931E+06 Markov E=    -391.8595680     t=   494165.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122160  did not converge
Qu     122160 E=     -389.7026434821 steps=  970 RMS= 0.39359E-01 Markov E=    -391.3192942     t=   494169.3
Qu     122161 E=     -390.4537705933 steps=  623 RMS= 0.91452E-03 Markov E=    -391.3192942     t=   494171.3
Qu     122162 E=     -385.4668786442 steps=  718 RMS= 0.85637E-03 Markov E=    -390.4537706     t=   494173.7
Qu     122163 E=     -390.4538907865 steps=  366 RMS= 0.92035E-03 Markov E=    -390.4537706     t=   494174.7
Qu     122164 E=     -390.1475751951 steps=  564 RMS= 0.74211E-03 Markov E=    -390.4538908     t=   494176.4
Qu     122165 E=     -386.3507003500 steps=  849 RMS= 0.88607E-03 Markov E=    -390.1475752     t=   494179.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122166  did not converge
Qu     122166 E=     -384.9905111755 steps=  996 RMS= 0.13727     Markov E=    -390.1475752     t=   494182.9
Qu     122167 E=     -388.5504924496 steps=  703 RMS= 0.86091E-03 Markov E=    -390.1475752     t=   494185.3
Qu     122168 E=     -388.5341999170 steps=  643 RMS= 0.97603E-03 Markov E=    -388.5504924     t=   494187.4
Qu     122169 E=     -389.3883088213 steps= 1201 RMS= 0.79752E-03 Markov E=    -388.5504924     t=   494192.0
Qu     122170 E=     -381.2451790722 steps= 1065 RMS= 0.67931E-03 Markov E=    -389.3883088     t=   494195.9
Qu     122171 E=     -391.0545790152 steps=  650 RMS= 0.86804E-03 Markov E=    -389.3883088     t=   494198.0
Qu     122172 E=     -391.0580631370 steps=  710 RMS= 0.60023E-03 Markov E=    -391.0545790     t=   494200.3
Qu     122173 E=     -391.0680775270 steps=  679 RMS= 0.60517E-03 Markov E=    -391.0580631     t=   494202.5
Qu     122174 E=     -382.7586438440 steps=  863 RMS= 0.87710E-03 Markov E=    -391.0680775     t=   494205.3
Qu     122175 E=     3324.8665233883 steps=  809 RMS= 0.95207E-03 Markov E=    -391.0680775     t=   494208.1
Qu     122176 E=     -391.0234414969 steps=  959 RMS= 0.99482E-03 Markov E=    -391.0680775     t=   494211.4
Qu     122177 E=     -389.0294020792 steps=  664 RMS= 0.64793E-03 Markov E=    -391.0234415     t=   494213.4
Qu     122178 E=     -392.3885273677 steps=  679 RMS= 0.91768E-03 Markov E=    -391.0234415     t=   494215.7
Qu     122179 E=     -392.3885318311 steps=  572 RMS= 0.82588E-03 Markov E=    -392.3885274     t=   494217.5
Qu     122180 E=     -392.3885340831 steps=  407 RMS= 0.93235E-03 Markov E=    -392.3885318     t=   494218.6
Qu     122181 E=     -392.3885008438 steps=  356 RMS= 0.85680E-03 Markov E=    -392.3885341     t=   494219.6
Qu     122182 E=     -389.3418872838 steps=  964 RMS= 0.78716E-03 Markov E=    -392.3885008     t=   494223.0
Qu     122183 E=     -396.8422005932 steps=  623 RMS= 0.87406E-03 Markov E=    -392.3885008     t=   494225.0
Qu     122184 E=     -396.8421724001 steps=  408 RMS= 0.71331E-03 Markov E=    -396.8422006     t=   494226.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122185  did not converge
Qu     122185 E=     -389.6289082685 steps=  987 RMS= 0.62748E-01 Markov E=    -396.8421724     t=   494229.7
Qu     122186 E=     -383.8350043832 steps=  656 RMS= 0.99038E-03 Markov E=    -396.8421724     t=   494231.8
Qu     122187 E=     -396.8421651815 steps=  401 RMS= 0.77018E-03 Markov E=    -396.8421724     t=   494232.9
Qu     122188 E=     -388.7101584014 steps=  676 RMS= 0.68153E-03 Markov E=    -396.8421652     t=   494235.1
Qu     122189 E=     -396.8421831623 steps=  465 RMS= 0.91485E-03 Markov E=    -396.8421652     t=   494236.5
Qu     122190 E=     -396.8420262734 steps=  371 RMS= 0.93544E-03 Markov E=    -396.8421832     t=   494237.4
Qu     122191 E=     -396.8421759903 steps=  600 RMS= 0.84539E-03 Markov E=    -396.8420263     t=   494239.4
Qu     122192 E=     -392.1656425845 steps=  829 RMS= 0.87926E-03 Markov E=    -396.8421760     t=   494242.3
Qu     122193 E=     -386.3922555289 steps=  631 RMS= 0.73278E-03 Markov E=    -396.8421760     t=   494244.3
Qu     122194 E=     -396.8421763672 steps=  467 RMS= 0.85720E-03 Markov E=    -396.8421760     t=   494245.7
Qu     122195 E=     -392.9338695504 steps=  941 RMS= 0.63552E-03 Markov E=    -396.8421764     t=   494249.1
Qu     122196 E=     -385.3601722137 steps=  442 RMS= 0.97106E-03 Markov E=    -396.8421764     t=   494250.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122197  did not converge
Qu     122197 E=   971259.2101284156 steps=  224 RMS=  959.55     Markov E=    -396.8421764     t=   494251.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle60.909 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle53.742 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     122198 E=     -395.0719117482 steps=  642 RMS= 0.74732E-03 Markov E=    -396.8421764     t=   494253.9
Qu     122199 E=     -390.6896266309 steps=  804 RMS= 0.87847E-03 Markov E=    -396.8421764     t=   494256.7
Qu     122200 E=     -390.1618849481 steps=  909 RMS= 0.83139E-03 Markov E=    -396.8421764     t=   494259.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     122201 E=     2976.7877682856 steps=  884 RMS= 0.77796E-03 Markov E=    -396.8421764     t=   494262.9
Qu     122202 E=     -381.3076927198 steps=  681 RMS= 0.76038E-03 Markov E=    -396.8421764     t=   494265.2
Qu     122203 E=     -396.8421947131 steps= 1090 RMS= 0.88218E-03 Markov E=    -396.8421764     t=   494269.0
Qu     122204 E=     -392.8757665753 steps=  708 RMS= 0.68367E-03 Markov E=    -396.8421947     t=   494271.4
Qu     122205 E=     -396.8421722337 steps=  438 RMS= 0.67969E-03 Markov E=    -396.8421947     t=   494272.7
Qu     122206 E=     -396.8421538916 steps=  475 RMS= 0.99847E-03 Markov E=    -396.8421722     t=   494274.1
Qu     122207 E=     -396.8443721141 steps=  811 RMS= 0.98933E-03 Markov E=    -396.8421539     t=   494277.0
Qu     122208 E=     -394.9961266491 steps=  860 RMS= 0.85241E-03 Markov E=    -396.8443721     t=   494280.0
Qu     122209 E=     -395.0666631334 steps=  598 RMS= 0.90975E-03 Markov E=    -396.8443721     t=   494281.9
Qu     122210 E=     -396.8443603036 steps=  700 RMS= 0.95639E-03 Markov E=    -396.8443721     t=   494284.2
Qu     122211 E=     -394.2160394277 steps=  690 RMS= 0.66751E-03 Markov E=    -396.8443603     t=   494286.6
Qu     122212 E=     2970.7810055952 steps=  684 RMS= 0.97643E-03 Markov E=    -394.2160394     t=   494288.9
Qu     122213 E=     -391.1873210501 steps=  858 RMS= 0.92487E-03 Markov E=    -394.2160394     t=   494291.9
Qu     122214 E=     -387.7786447484 steps=  702 RMS= 0.81049E-03 Markov E=    -394.2160394     t=   494294.3
Qu     122215 E=     -394.2342244255 steps=  594 RMS= 0.76038E-03 Markov E=    -394.2160394     t=   494296.2
Qu     122216 E=     -391.3608976514 steps= 1164 RMS= 0.87254E-03 Markov E=    -394.2342244     t=   494300.5
Qu     122217 E=     -395.0660977658 steps=  668 RMS= 0.96018E-03 Markov E=    -394.2342244     t=   494302.7
Qu     122218 E=     -391.6047733446 steps=  628 RMS= 0.79768E-03 Markov E=    -395.0660978     t=   494304.8
Qu     122219 E=     -396.8421824696 steps=  515 RMS= 0.75612E-03 Markov E=    -395.0660978     t=   494306.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122220  did not converge
Qu     122220 E=     -389.0064047968 steps=  995 RMS= 0.84720E-01 Markov E=    -396.8421825     t=   494310.0
Qu     122221 E=     -385.7684520017 steps= 1061 RMS= 0.74434E-03 Markov E=    -396.8421825     t=   494313.9
Qu     122222 E=     -392.4290812554 steps=  684 RMS= 0.96104E-03 Markov E=    -396.8421825     t=   494316.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122223  did not converge
Qu     122223 E=     -391.9620442267 steps=  990 RMS= 0.10460E+16 Markov E=    -396.8421825     t=   494319.7
Qu     122224 E=     -395.0660981136 steps=  611 RMS= 0.89035E-03 Markov E=    -391.9620442     t=   494321.7
WARNING - Quench  122225  did not converge
Qu     122225 E=   604932.3637344628 steps=10000 RMS= 0.25229     Markov E=    -395.0660981     t=   494366.3
Qu     122226 E=     -395.0661025161 steps=  501 RMS= 0.81714E-03 Markov E=    -395.0660981     t=   494367.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122227  did not converge
Qu     122227 E=     -395.0239763300 steps=  989 RMS= 0.27015     Markov E=    -395.0661025     t=   494371.4
WARNING - Quench  122228  did not converge
Qu     122228 E=  1047564.8026104540 steps=10000 RMS=  7.2503     Markov E=    -395.0239763     t=   494414.1
Qu     122229 E=     -396.8421927003 steps=  508 RMS= 0.91509E-03 Markov E=    -395.0239763     t=   494415.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122230  did not converge
Qu     122230 E=   557688.4988712341 steps= 9800 RMS= 0.66010E-02 Markov E=    -396.8421927     t=   494460.1
Qu     122231 E=     -393.6332979876 steps=  496 RMS= 0.91590E-03 Markov E=    -396.8421927     t=   494461.6
Qu     122232 E=     -396.8421651802 steps=  802 RMS= 0.98621E-03 Markov E=    -396.8421927     t=   494464.4
Qu     122233 E=     -396.8446219859 steps=  871 RMS= 0.79333E-03 Markov E=    -396.8421652     t=   494467.6
Qu     122234 E=     -396.8421886547 steps=  433 RMS= 0.97372E-03 Markov E=    -396.8446220     t=   494468.8
Qu     122235 E=     -394.9743095452 steps=  872 RMS= 0.92782E-03 Markov E=    -396.8421887     t=   494471.8
Qu     122236 E=     -396.8421763944 steps=  602 RMS= 0.95257E-03 Markov E=    -396.8421887     t=   494473.7
Qu     122237 E=     -387.1883612370 steps=  637 RMS= 0.91688E-03 Markov E=    -396.8421764     t=   494475.8
Qu     122238 E=     -395.0661087284 steps=  527 RMS= 0.89731E-03 Markov E=    -396.8421764     t=   494477.4
Qu     122239 E=     -395.0660617579 steps=  492 RMS= 0.98899E-03 Markov E=    -395.0661087     t=   494478.9
Qu     122240 E=     -384.9133772333 steps=  954 RMS= 0.96946E-03 Markov E=    -395.0660618     t=   494482.4
Qu     122241 E=     -380.8021843106 steps=  696 RMS= 0.93735E-03 Markov E=    -395.0660618     t=   494484.7
Qu     122242 E=     -391.0462337164 steps=  784 RMS= 0.90730E-03 Markov E=    -395.0660618     t=   494487.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122243  did not converge
Qu     122243 E=   555817.7012007831 steps= 6398 RMS= 0.13820E-01 Markov E=    -395.0660618     t=   494515.8
Qu     122244 E=     -396.8421890349 steps=  707 RMS= 0.79976E-03 Markov E=    -395.0660618     t=   494518.3
Qu     122245 E=     -387.3880149849 steps=  463 RMS= 0.89754E-03 Markov E=    -396.8421890     t=   494519.6
Qu     122246 E=     2096.2716942644 steps=  798 RMS= 0.98039E-03 Markov E=    -396.8421890     t=   494522.4
Qu     122247 E=     -378.4587452115 steps=  731 RMS= 0.95660E-03 Markov E=    -396.8421890     t=   494524.9
Qu     122248 E=     -396.8421503802 steps=  480 RMS= 0.86519E-03 Markov E=    -396.8421890     t=   494526.3
Qu     122249 E=     -396.8421907051 steps=  497 RMS= 0.98944E-03 Markov E=    -396.8421504     t=   494527.8
Qu     122250 E=     2109.3558092875 steps=  866 RMS= 0.94413E-03 Markov E=    -396.8421907     t=   494530.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     122251 E=     -396.8343840976 steps=  788 RMS= 0.83406E-03 Markov E=    -396.8421907     t=   494533.4
Qu     122252 E=     -396.8421597837 steps=  452 RMS= 0.86102E-03 Markov E=    -396.8343841     t=   494534.7
Qu     122253 E=     -381.4429775928 steps=  601 RMS= 0.97742E-03 Markov E=    -396.8421598     t=   494536.6
Qu     122254 E=     2783.7219546234 steps=  621 RMS= 0.67100E-03 Markov E=    -396.8421598     t=   494538.5
Qu     122255 E=     -400.8452180129 steps=  419 RMS= 0.88683E-03 Markov E=    -396.8421598     t=   494539.7
Qu     122256 E=     -379.4759156675 steps=  596 RMS= 0.77522E-03 Markov E=    -400.8452180     t=   494541.6
Qu     122257 E=     -388.1464604079 steps=  860 RMS= 0.67143E-03 Markov E=    -400.8452180     t=   494544.5
Qu     122258 E=     -398.5538802895 steps=  450 RMS= 0.99097E-03 Markov E=    -400.8452180     t=   494545.9
Qu     122259 E=     -391.0790322174 steps=  792 RMS= 0.69468E-03 Markov E=    -398.5538803     t=   494548.5
Qu     122260 E=     -398.4043818150 steps=  387 RMS= 0.90122E-03 Markov E=    -398.5538803     t=   494549.6
Qu     122261 E=     -391.8596548636 steps=  554 RMS= 0.86449E-03 Markov E=    -398.4043818     t=   494551.4
Qu     122262 E=     -396.9241086949 steps=  551 RMS= 0.96668E-03 Markov E=    -398.4043818     t=   494553.1
Qu     122263 E=     -399.1876575125 steps=  403 RMS= 0.81858E-03 Markov E=    -398.4043818     t=   494554.3
Qu     122264 E=     3271.1885744444 steps=  654 RMS= 0.90509E-03 Markov E=    -399.1876575     t=   494556.5
Qu     122265 E=     -396.5203919278 steps=  645 RMS= 0.92645E-03 Markov E=    -399.1876575     t=   494558.6
Qu     122266 E=     -380.4001474538 steps=  811 RMS= 0.88692E-03 Markov E=    -399.1876575     t=   494561.6
Qu     122267 E=     -401.5164493177 steps=  378 RMS= 0.94358E-03 Markov E=    -399.1876575     t=   494562.6
Qu     122268 E=     -401.2180277096 steps=  490 RMS= 0.99041E-03 Markov E=    -401.5164493     t=   494564.1
Qu     122269 E=     -400.7865274907 steps=  658 RMS= 0.98781E-03 Markov E=    -401.2180277     t=   494566.3
Qu     122270 E=     -371.5667831038 steps=  757 RMS= 0.89150E-03 Markov E=    -400.7865275     t=   494568.9
Qu     122271 E=     -393.1113379087 steps=  469 RMS= 0.84874E-03 Markov E=    -400.7865275     t=   494570.3
Qu     122272 E=     -395.8865582923 steps=  539 RMS= 0.68676E-03 Markov E=    -400.7865275     t=   494572.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122273  did not converge
Qu     122273 E=     -381.8349127105 steps=  998 RMS= 0.46853E-02 Markov E=    -400.7865275     t=   494575.7
Qu     122274 E=     -367.0982319028 steps=  831 RMS= 0.96164E-03 Markov E=    -400.7865275     t=   494578.6
Qu     122275 E=     -392.6564752566 steps=  513 RMS= 0.87731E-03 Markov E=    -400.7865275     t=   494580.2
Qu     122276 E=     -399.1676156033 steps=  499 RMS= 0.98869E-03 Markov E=    -400.7865275     t=   494581.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122277  did not converge
Qu     122277 E=   556235.3296835637 steps=  266 RMS=  8450.1     Markov E=    -400.7865275     t=   494583.1
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     122278 E=     -398.3451851467 steps=  497 RMS= 0.93022E-03 Markov E=    -400.7865275     t=   494584.6
WARNING - Quench  122279  did not converge
Qu     122279 E=   388586.0875072144 steps=10000 RMS= 0.21166E-01 Markov E=    -400.7865275     t=   494629.5
Qu     122280 E=     -402.0506418027 steps=  405 RMS= 0.94665E-03 Markov E=    -400.7865275     t=   494630.6
Qu     122281 E=     -383.8671007803 steps=  648 RMS= 0.69970E-03 Markov E=    -402.0506418     t=   494632.7
Qu     122282 E=     -387.5636541477 steps=  636 RMS= 0.68433E-03 Markov E=    -402.0506418     t=   494634.7
Qu     122283 E=     -400.0674498989 steps=  599 RMS= 0.96631E-03 Markov E=    -402.0506418     t=   494636.6
Qu     122284 E=     2971.9441459374 steps=  578 RMS= 0.84519E-03 Markov E=    -400.0674499     t=   494638.4
Qu     122285 E=   148685.0399220026 steps= 4342 RMS= 0.98195E-03 Markov E=    -400.0674499     t=   494657.2
Qu     122286 E=     -392.4257353848 steps=  710 RMS= 0.99566E-03 Markov E=    -400.0674499     t=   494659.6
Qu     122287 E=   389368.0044974155 steps= 7794 RMS= 0.91577E-03 Markov E=    -400.0674499     t=   494693.9
Qu     122288 E=     -384.4426576901 steps=  471 RMS= 0.90723E-03 Markov E=    -400.0674499     t=   494695.3
Qu     122289 E=     -398.5656863767 steps=  531 RMS= 0.86892E-03 Markov E=    -400.0674499     t=   494696.9
Qu     122290 E=     -400.0674211187 steps=  517 RMS= 0.97252E-03 Markov E=    -400.0674499     t=   494698.5
Qu     122291 E=     -391.3059076657 steps=  651 RMS= 0.95869E-03 Markov E=    -400.0674211     t=   494700.7
Qu     122292 E=     -393.5848672021 steps=  666 RMS= 0.57184E-03 Markov E=    -400.0674211     t=   494702.9
Qu     122293 E=     -398.7382018454 steps=  699 RMS= 0.73075E-03 Markov E=    -400.0674211     t=   494705.3
Qu     122294 E=     -388.7025750646 steps=  844 RMS= 0.54474E-03 Markov E=    -400.0674211     t=   494708.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122295  did not converge
Qu     122295 E=     -392.9375679400 steps=  984 RMS= 0.34884     Markov E=    -400.0674211     t=   494711.9
Qu     122296 E=     -380.2991911801 steps=  920 RMS= 0.80638E-03 Markov E=    -400.0674211     t=   494715.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122297  did not converge
Qu     122297 E=     -361.5379604765 steps=  977 RMS= 0.12742     Markov E=    -400.0674211     t=   494718.9
Qu     122298 E=     -374.0062214023 steps=  632 RMS= 0.99853E-03 Markov E=    -400.0674211     t=   494721.0
Qu     122299 E=     -399.0645145875 steps=  499 RMS= 0.58332E-03 Markov E=    -400.0674211     t=   494722.5
Qu     122300 E=     2994.3816785066 steps=  952 RMS= 0.62223E-03 Markov E=    -400.0674211     t=   494725.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     122301 E=     -375.2284800666 steps=  953 RMS= 0.90562E-03 Markov E=    -400.0674211     t=   494729.4
Qu     122302 E=     -402.5844710899 steps=  356 RMS= 0.96904E-03 Markov E=    -400.0674211     t=   494730.4
Qu     122303 E=     -396.7084865907 steps=  454 RMS= 0.96515E-03 Markov E=    -402.5844711     t=   494731.7
Qu     122304 E=     -400.5080353668 steps=  436 RMS= 0.93082E-03 Markov E=    -402.5844711     t=   494732.9
Qu     122305 E=     2971.8107708989 steps=  531 RMS= 0.89681E-03 Markov E=    -402.5844711     t=   494734.6
Qu     122306 E=     -399.6726219864 steps=  495 RMS= 0.90630E-03 Markov E=    -402.5844711     t=   494736.1
Qu     122307 E=     -400.2674080865 steps=  475 RMS= 0.91576E-03 Markov E=    -402.5844711     t=   494737.5
Qu     122308 E=     -387.2436065274 steps=  867 RMS= 0.83102E-03 Markov E=    -400.2674081     t=   494740.5
Qu     122309 E=     -386.1102531313 steps=  527 RMS= 0.99972E-03 Markov E=    -400.2674081     t=   494742.1
Qu     122310 E=     -372.0159711997 steps=  719 RMS= 0.61059E-03 Markov E=    -400.2674081     t=   494744.5
Qu     122311 E=     -398.8176016210 steps=  499 RMS= 0.91740E-03 Markov E=    -400.2674081     t=   494745.9
Qu     122312 E=     -394.5635758731 steps=  684 RMS= 0.82220E-03 Markov E=    -400.2674081     t=   494748.1
Qu     122313 E=     -397.6530025396 steps=  780 RMS= 0.96765E-03 Markov E=    -400.2674081     t=   494750.9
Qu     122314 E=     -387.2765220660 steps=  552 RMS= 0.84967E-03 Markov E=    -400.2674081     t=   494752.6
Qu     122315 E=     -394.7958046016 steps=  826 RMS= 0.70548E-03 Markov E=    -400.2674081     t=   494755.6
Qu     122316 E=   146580.6325816198 steps= 5074 RMS= 0.86022E-03 Markov E=    -400.2674081     t=   494778.1
Qu     122317 E=     -386.2558247620 steps=  422 RMS= 0.93488E-03 Markov E=    -400.2674081     t=   494779.2
Qu     122318 E=     -394.6606816410 steps=  653 RMS= 0.90660E-03 Markov E=    -400.2674081     t=   494781.4
Qu     122319 E=     -399.9746844081 steps=  775 RMS= 0.81389E-03 Markov E=    -400.2674081     t=   494784.1
Qu     122320 E=     -391.1940856241 steps=  525 RMS= 0.97238E-03 Markov E=    -399.9746844     t=   494785.7
Qu     122321 E=     -389.5219143970 steps=  711 RMS= 0.73809E-03 Markov E=    -399.9746844     t=   494787.9
Qu     122322 E=     -399.9747024951 steps=  424 RMS= 0.88873E-03 Markov E=    -399.9746844     t=   494789.1
Qu     122323 E=     -374.0727684841 steps= 1189 RMS= 0.65806E-03 Markov E=    -399.9747025     t=   494793.6
Qu     122324 E=     -384.6988882485 steps=  714 RMS= 0.97950E-03 Markov E=    -399.9747025     t=   494796.0
Qu     122325 E=     -389.7202371304 steps= 1129 RMS= 0.91400E-03 Markov E=    -399.9747025     t=   494800.2
Qu     122326 E=     -391.3396504102 steps=  882 RMS= 0.56178E-03 Markov E=    -399.9747025     t=   494803.3
Qu     122327 E=     -398.7211600876 steps=  533 RMS= 0.98981E-03 Markov E=    -399.9747025     t=   494805.0
Qu     122328 E=     -385.9930079369 steps=  861 RMS= 0.57777E-03 Markov E=    -399.9747025     t=   494808.0
Qu     122329 E=     -382.5684671701 steps=  600 RMS= 0.72060E-03 Markov E=    -399.9747025     t=   494809.8
Qu     122330 E=     -399.9746914828 steps=  434 RMS= 0.97002E-03 Markov E=    -399.9747025     t=   494811.0
Qu     122331 E=     -388.9501126364 steps=  651 RMS= 0.95952E-03 Markov E=    -399.9746915     t=   494813.2
Qu     122332 E=     -394.4545666232 steps=  535 RMS= 0.95430E-03 Markov E=    -399.9746915     t=   494814.8
Qu     122333 E=     -396.5884412574 steps=  696 RMS= 0.88489E-03 Markov E=    -399.9746915     t=   494817.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122334  did not converge
Qu     122334 E=     -384.4819794421 steps=  996 RMS=  394.80     Markov E=    -399.9746915     t=   494820.5
Qu     122335 E=     -396.7086924163 steps=  722 RMS= 0.88962E-03 Markov E=    -399.9746915     t=   494823.0
Qu     122336 E=     -380.6350923150 steps=  774 RMS= 0.88010E-03 Markov E=    -399.9746915     t=   494825.7
Qu     122337 E=     -399.7677086178 steps=  799 RMS= 0.93644E-03 Markov E=    -399.9746915     t=   494828.5
Qu     122338 E=     -382.0685898913 steps=  913 RMS= 0.81126E-03 Markov E=    -399.7677086     t=   494831.6
Qu     122339 E=     -397.6429971611 steps=  429 RMS= 0.98711E-03 Markov E=    -399.7677086     t=   494832.8
Qu     122340 E=     -398.8964657453 steps=  443 RMS= 0.96318E-03 Markov E=    -399.7677086     t=   494834.0
Qu     122341 E=     -360.9847723205 steps=  991 RMS= 0.92362E-03 Markov E=    -399.7677086     t=   494837.7
Qu     122342 E=     -399.7676775314 steps=  503 RMS= 0.87001E-03 Markov E=    -399.7677086     t=   494839.2
Qu     122343 E=     -382.4706794686 steps=  701 RMS= 0.83802E-03 Markov E=    -399.7676775     t=   494841.5
Qu     122344 E=     -392.6315321253 steps=  825 RMS= 0.60585E-03 Markov E=    -399.7676775     t=   494844.3
Qu     122345 E=     -397.2969413747 steps=  518 RMS= 0.83195E-03 Markov E=    -399.7676775     t=   494845.9
Qu     122346 E=     -397.6446748908 steps=  526 RMS= 0.97750E-03 Markov E=    -399.7676775     t=   494847.5
Qu     122347 E=     -399.7677075532 steps=  404 RMS= 0.81483E-03 Markov E=    -399.7676775     t=   494848.6
Qu     122348 E=     -382.0882914931 steps=  743 RMS= 0.95333E-03 Markov E=    -399.7677076     t=   494851.0
WARNING - Quench  122349  did not converge
Qu     122349 E=  1261692.0596125140 steps=10000 RMS=  8.5638     Markov E=    -399.7677076     t=   494896.3
Qu     122350 E=     -397.3662168762 steps=  797 RMS= 0.96365E-03 Markov E=    -399.7677076     t=   494899.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     122351 E=     -385.4798787046 steps=  779 RMS= 0.91037E-03 Markov E=    -399.7677076     t=   494901.7
Qu     122352 E=     -403.0358219371 steps=  840 RMS= 0.76939E-03 Markov E=    -399.7677076     t=   494904.6
Qu     122353 E=     -399.6716043093 steps=  456 RMS= 0.82450E-03 Markov E=    -403.0358219     t=   494906.0
Qu     122354 E=     -388.2873939594 steps=  780 RMS= 0.84544E-03 Markov E=    -399.6716043     t=   494908.6
Qu     122355 E=     -388.2705294065 steps=  797 RMS= 0.72801E-03 Markov E=    -399.6716043     t=   494911.3
Qu     122356 E=     -401.5350337143 steps=  380 RMS= 0.83877E-03 Markov E=    -399.6716043     t=   494912.3
Qu     122357 E=     -400.8838743966 steps=  431 RMS= 0.96743E-03 Markov E=    -401.5350337     t=   494913.5
Qu     122358 E=     -393.8599034403 steps=  971 RMS= 0.78803E-03 Markov E=    -400.8838744     t=   494917.1
Qu     122359 E=     -385.4385691518 steps=  696 RMS= 0.91305E-03 Markov E=    -400.8838744     t=   494919.5
Qu     122360 E=   146677.7330601992 steps= 4674 RMS= 0.97057E-03 Markov E=    -400.8838744     t=   494940.1
Qu     122361 E=     -400.8838835908 steps=  382 RMS= 0.97172E-03 Markov E=    -400.8838744     t=   494941.2
Qu     122362 E=     -394.4493578411 steps=  490 RMS= 0.85651E-03 Markov E=    -400.8838836     t=   494942.7
Qu     122363 E=     -392.7793469540 steps=  470 RMS= 0.95827E-03 Markov E=    -400.8838836     t=   494944.0
Qu     122364 E=     -395.1600301736 steps=  445 RMS= 0.93853E-03 Markov E=    -400.8838836     t=   494945.3
WARNING - Quench  122365  did not converge
Qu     122365 E=  2583732.2246622700 steps=10000 RMS=  1.8608     Markov E=    -400.8838836     t=   494990.6
Qu     122366 E=     -383.5331109748 steps=  528 RMS= 0.85204E-03 Markov E=    -400.8838836     t=   494992.2
Qu     122367 E=     -401.9118848173 steps=  478 RMS= 0.88009E-03 Markov E=    -400.8838836     t=   494993.6
Qu     122368 E=     -401.5350148627 steps=  356 RMS= 0.82211E-03 Markov E=    -401.9118848     t=   494994.6
Qu     122369 E=     -401.9118800543 steps=  546 RMS= 0.89108E-03 Markov E=    -401.9118848     t=   494996.3
Qu     122370 E=     -389.5924155486 steps=  761 RMS= 0.89155E-03 Markov E=    -401.9118801     t=   494999.0
Qu     122371 E=     -399.9204170645 steps=  925 RMS= 0.99671E-03 Markov E=    -401.9118801     t=   495002.3
Qu     122372 E=     -401.9118796612 steps=  458 RMS= 0.93906E-03 Markov E=    -401.9118801     t=   495003.6
Qu     122373 E=     -396.8669915865 steps=  502 RMS= 0.76993E-03 Markov E=    -401.9118797     t=   495005.2
Qu     122374 E=     -387.4934841367 steps=  794 RMS= 0.97933E-03 Markov E=    -401.9118797     t=   495007.9
Qu     122375 E=     -379.4657853350 steps=  633 RMS= 0.88990E-03 Markov E=    -401.9118797     t=   495010.0
Qu     122376 E=     -402.6479840935 steps=  848 RMS= 0.98100E-03 Markov E=    -401.9118797     t=   495013.0
Qu     122377 E=     -401.9118528641 steps=  332 RMS= 0.91270E-03 Markov E=    -402.6479841     t=   495013.8
Qu     122378 E=     -396.1962093898 steps=  431 RMS= 0.72937E-03 Markov E=    -402.6479841     t=   495015.1
Qu     122379 E=     -401.9121911431 steps=  599 RMS= 0.95773E-03 Markov E=    -402.6479841     t=   495016.9
Qu     122380 E=     -396.9213042763 steps=  481 RMS= 0.98414E-03 Markov E=    -402.6479841     t=   495018.4
Qu     122381 E=     -380.7097351355 steps=  691 RMS= 0.83445E-03 Markov E=    -396.9213043     t=   495020.6
Qu     122382 E=     -396.8670171397 steps=  518 RMS= 0.91589E-03 Markov E=    -396.9213043     t=   495022.2
Qu     122383 E=     -383.6308783989 steps=  743 RMS= 0.98793E-03 Markov E=    -396.8670171     t=   495024.7
Qu     122384 E=     -372.9420458275 steps=  658 RMS= 0.98288E-03 Markov E=    -396.8670171     t=   495026.9
Qu     122385 E=     -396.8670143796 steps=  593 RMS= 0.80184E-03 Markov E=    -396.8670171     t=   495028.8
Qu     122386 E=     -383.9558187317 steps=  852 RMS= 0.91654E-03 Markov E=    -396.8670144     t=   495031.9
Qu     122387 E=     -402.4736675104 steps=  828 RMS= 0.92689E-03 Markov E=    -396.8670144     t=   495034.8
Qu     122388 E=     -397.2663856743 steps=  607 RMS= 0.93604E-03 Markov E=    -402.4736675     t=   495036.9
Qu     122389 E=     -397.6088484271 steps=  626 RMS= 0.90953E-03 Markov E=    -402.4736675     t=   495038.9
WARNING - Quench  122390  did not converge
Qu     122390 E=  4091376.6273521520 steps=10000 RMS=  9.7387     Markov E=    -402.4736675     t=   495083.3
Qu     122391 E=     -399.7091611584 steps=  370 RMS= 0.90175E-03 Markov E=    -402.4736675     t=   495084.3
Qu     122392 E=     -396.3069710872 steps=  506 RMS= 0.61899E-03 Markov E=    -402.4736675     t=   495085.8
Qu     122393 E=   148073.6443033476 steps= 3651 RMS= 0.90111E-03 Markov E=    -396.3069711     t=   495101.6
Qu     122394 E=     -392.5950363198 steps=  812 RMS= 0.71796E-03 Markov E=    -396.3069711     t=   495104.4
Qu     122395 E=     -402.2211438507 steps=  446 RMS= 0.98010E-03 Markov E=    -396.3069711     t=   495105.7
Qu     122396 E=     -389.9485650720 steps=  712 RMS= 0.95821E-03 Markov E=    -402.2211439     t=   495108.1
Qu     122397 E=     -385.2026878472 steps=  737 RMS= 0.55466E-03 Markov E=    -402.2211439     t=   495110.7
Qu     122398 E=     -401.3541538003 steps=  429 RMS= 0.92738E-03 Markov E=    -402.2211439     t=   495111.9
Qu     122399 E=     -380.1009514808 steps=  616 RMS= 0.75403E-03 Markov E=    -401.3541538     t=   495113.8
Qu     122400 E=     -391.1810170301 steps=  517 RMS= 0.96567E-03 Markov E=    -401.3541538     t=   495115.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     122401 E=     -396.3991138272 steps=  719 RMS= 0.59130E-03 Markov E=    -401.3541538     t=   495117.9
Qu     122402 E=     -394.7103587882 steps=  471 RMS= 0.91774E-03 Markov E=    -401.3541538     t=   495119.3
Qu     122403 E=     -394.6450793280 steps=  450 RMS= 0.96875E-03 Markov E=    -401.3541538     t=   495120.6
Qu     122404 E=     -402.2211619982 steps=  396 RMS= 0.98150E-03 Markov E=    -401.3541538     t=   495121.7
Qu     122405 E=     -402.2211369962 steps=  376 RMS= 0.88075E-03 Markov E=    -402.2211620     t=   495122.7
Qu     122406 E=     -387.3425367995 steps=  585 RMS= 0.87878E-03 Markov E=    -402.2211370     t=   495124.5
Qu     122407 E=     -385.5291498782 steps= 1010 RMS= 0.69767E-03 Markov E=    -402.2211370     t=   495128.3
Qu     122408 E=     -400.1302583401 steps=  628 RMS= 0.70774E-03 Markov E=    -402.2211370     t=   495130.4
Qu     122409 E=     -365.3180617301 steps=  778 RMS= 0.92506E-03 Markov E=    -402.2211370     t=   495133.1
Qu     122410 E=     -380.1460604935 steps=  697 RMS= 0.94886E-03 Markov E=    -402.2211370     t=   495135.4
Qu     122411 E=     -393.6753157500 steps=  445 RMS= 0.99279E-03 Markov E=    -402.2211370     t=   495136.7
Qu     122412 E=     -395.8159475687 steps=  583 RMS= 0.86572E-03 Markov E=    -402.2211370     t=   495138.6
Qu     122413 E=   149709.7604702874 steps= 5081 RMS= 0.70420E-03 Markov E=    -402.2211370     t=   495160.2
Qu     122414 E=     -396.6269188124 steps=  586 RMS= 0.93261E-03 Markov E=    -402.2211370     t=   495162.1
Qu     122415 E=     -388.8689593206 steps= 1089 RMS= 0.94210E-03 Markov E=    -402.2211370     t=   495166.2
Qu     122416 E=     -386.0232605771 steps=  712 RMS= 0.76085E-03 Markov E=    -402.2211370     t=   495168.6
Qu     122417 E=     -397.6829647938 steps=  482 RMS= 0.89965E-03 Markov E=    -402.2211370     t=   495170.0
Qu     122418 E=     -390.4549239160 steps=  893 RMS= 0.83773E-03 Markov E=    -402.2211370     t=   495173.2
Qu     122419 E=     -380.6421632278 steps=  909 RMS= 0.93671E-03 Markov E=    -402.2211370     t=   495176.5
Qu     122420 E=     -393.6465468341 steps=  471 RMS= 0.97195E-03 Markov E=    -402.2211370     t=   495177.9
Qu     122421 E=     -396.3069289036 steps=  477 RMS= 0.72026E-03 Markov E=    -402.2211370     t=   495179.3
Qu     122422 E=     -402.2211610233 steps=  475 RMS= 0.83111E-03 Markov E=    -402.2211370     t=   495180.7
Qu     122423 E=     -401.9187440205 steps=  747 RMS= 0.82877E-03 Markov E=    -402.2211610     t=   495183.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122424  did not converge
Qu     122424 E=     -402.0037592801 steps=  987 RMS= 0.30672E-01 Markov E=    -401.9187440     t=   495187.0
Qu     122425 E=     -401.9118688547 steps= 1155 RMS= 0.73257E-03 Markov E=    -402.0037593     t=   495191.2
Qu     122426 E=     -354.2122420107 steps=  827 RMS= 0.90161E-03 Markov E=    -401.9118689     t=   495194.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122427  did not converge
Qu     122427 E=  1674403.9536642640 steps= 8810 RMS= 0.43789E-01 Markov E=    -401.9118689     t=   495233.5
Qu     122428 E=     -401.5859699195 steps=  374 RMS= 0.88969E-03 Markov E=    -401.9118689     t=   495234.5
Qu     122429 E=     -402.0075582887 steps=  460 RMS= 0.91038E-03 Markov E=    -401.5859699     t=   495235.9
Qu     122430 E=     -398.3694040515 steps=  444 RMS= 0.99579E-03 Markov E=    -402.0075583     t=   495237.2
Qu     122431 E=     -399.4182612450 steps=  691 RMS= 0.97211E-03 Markov E=    -402.0075583     t=   495239.5
Qu     122432 E=     -402.0075457425 steps=  719 RMS= 0.82345E-03 Markov E=    -402.0075583     t=   495242.0
Qu     122433 E=     -389.7399159466 steps=  684 RMS= 0.99509E-03 Markov E=    -402.0075457     t=   495244.3
Qu     122434 E=     -402.0075474639 steps=  330 RMS= 0.95770E-03 Markov E=    -402.0075457     t=   495245.2
Qu     122435 E=     -393.3568009985 steps=  749 RMS= 0.98381E-03 Markov E=    -402.0075475     t=   495247.7
Qu     122436 E=     -387.5141434632 steps=  728 RMS= 0.97782E-03 Markov E=    -402.0075475     t=   495250.1
Qu     122437 E=     -399.9324424446 steps=  424 RMS= 0.99645E-03 Markov E=    -402.0075475     t=   495251.3
Qu     122438 E=     -402.0171941515 steps=  759 RMS= 0.83142E-03 Markov E=    -402.0075475     t=   495254.0
Qu     122439 E=     -402.0075747612 steps=  349 RMS= 0.89451E-03 Markov E=    -402.0171942     t=   495254.9
Qu     122440 E=     -391.1495183236 steps=  649 RMS= 0.97851E-03 Markov E=    -402.0075748     t=   495257.0
Qu     122441 E=     3272.6778089381 steps=  506 RMS= 0.90684E-03 Markov E=    -402.0075748     t=   495258.5
Qu     122442 E=     -396.2295422762 steps=  490 RMS= 0.92017E-03 Markov E=    -402.0075748     t=   495260.0
Qu     122443 E=     -402.0075616922 steps=  432 RMS= 0.96247E-03 Markov E=    -402.0075748     t=   495261.3
Qu     122444 E=     -402.0075873214 steps=  434 RMS= 0.89573E-03 Markov E=    -402.0075617     t=   495262.5
Qu     122445 E=     -393.7637068357 steps=  682 RMS= 0.86433E-03 Markov E=    -402.0075873     t=   495264.8
Qu     122446 E=     -366.8718693059 steps=  735 RMS= 0.95753E-03 Markov E=    -402.0075873     t=   495267.4
Qu     122447 E=     -395.4336542835 steps=  532 RMS= 0.87582E-03 Markov E=    -402.0075873     t=   495269.0
Qu     122448 E=     -397.8732528997 steps=  843 RMS= 0.86074E-03 Markov E=    -402.0075873     t=   495272.1
Qu     122449 E=     -400.4579682099 steps=  521 RMS= 0.94692E-03 Markov E=    -402.0075873     t=   495273.7
Qu     122450 E=     -400.2286579519 steps=  613 RMS= 0.94719E-03 Markov E=    -400.4579682     t=   495275.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     122451 E=     -393.1882312970 steps=  784 RMS= 0.86715E-03 Markov E=    -400.2286580     t=   495278.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122452  did not converge
Qu     122452 E=     -399.2344943494 steps=  981 RMS= 0.28231E-01 Markov E=    -400.2286580     t=   495282.4
Qu     122453 E=     -395.4840759230 steps=  498 RMS= 0.97335E-03 Markov E=    -400.2286580     t=   495283.9
Qu     122454 E=     -401.0729333536 steps=  377 RMS= 0.97704E-03 Markov E=    -400.2286580     t=   495284.9
Qu     122455 E=     -393.9378583283 steps=  667 RMS= 0.94134E-03 Markov E=    -401.0729334     t=   495287.1
Qu     122456 E=   147162.5241351438 steps= 4049 RMS= 0.66131E-03 Markov E=    -401.0729334     t=   495304.9
Qu     122457 E=     -396.9063369713 steps=  495 RMS= 0.81842E-03 Markov E=    -401.0729334     t=   495306.4
Qu     122458 E=     -370.2656947434 steps=  737 RMS= 0.98895E-03 Markov E=    -401.0729334     t=   495309.0
Qu     122459 E=     -391.4612642848 steps=  925 RMS= 0.85160E-03 Markov E=    -401.0729334     t=   495312.2
Qu     122460 E=     -388.6144084031 steps=  919 RMS= 0.91508E-03 Markov E=    -401.0729334     t=   495315.6
Qu     122461 E=     -401.0729323326 steps=  387 RMS= 0.95811E-03 Markov E=    -401.0729334     t=   495316.6
Qu     122462 E=     -387.0814688488 steps=  850 RMS= 0.71064E-03 Markov E=    -401.0729323     t=   495319.6
Qu     122463 E=     -400.2425518222 steps=  459 RMS= 0.91536E-03 Markov E=    -401.0729323     t=   495320.9
Qu     122464 E=   147634.0783127838 steps= 4641 RMS= 0.98781E-03 Markov E=    -400.2425518     t=   495340.9
Qu     122465 E=     -401.0131559007 steps=  704 RMS= 0.93762E-03 Markov E=    -400.2425518     t=   495343.3
Qu     122466 E=     -392.8491931842 steps=  652 RMS= 0.98073E-03 Markov E=    -401.0131559     t=   495345.4
Qu     122467 E=     -398.6521071044 steps=  706 RMS= 0.94381E-03 Markov E=    -401.0131559     t=   495347.9
Qu     122468 E=     -389.6089862872 steps=  492 RMS= 0.92899E-03 Markov E=    -401.0131559     t=   495349.3
Qu     122469 E=     -397.5416292741 steps=  462 RMS= 0.85812E-03 Markov E=    -401.0131559     t=   495350.7
Qu     122470 E=     -391.8575835287 steps=  712 RMS= 0.64077E-03 Markov E=    -401.0131559     t=   495353.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122471  did not converge
Qu     122471 E=     -397.2041788956 steps=  992 RMS= 0.13071     Markov E=    -401.0131559     t=   495356.6
Qu     122472 E=     -401.0729550006 steps=  565 RMS= 0.92766E-03 Markov E=    -401.0131559     t=   495358.4
Qu     122473 E=     -395.4090903173 steps=  648 RMS= 0.75959E-03 Markov E=    -401.0729550     t=   495360.6
Qu     122474 E=     -380.9241821710 steps=  711 RMS= 0.73357E-03 Markov E=    -401.0729550     t=   495363.0
Qu     122475 E=     -378.0818342314 steps=  811 RMS= 0.74135E-03 Markov E=    -401.0729550     t=   495365.8
Qu     122476 E=     -395.0238814895 steps=  543 RMS= 0.78078E-03 Markov E=    -401.0729550     t=   495367.5
Qu     122477 E=     -401.0729534936 steps=  512 RMS= 0.78265E-03 Markov E=    -401.0729550     t=   495369.1
Qu     122478 E=     -373.0841131756 steps=  948 RMS= 0.76666E-03 Markov E=    -401.0729535     t=   495372.5
Qu     122479 E=     -385.3731827820 steps=  788 RMS= 0.95029E-03 Markov E=    -401.0729535     t=   495375.0
Qu     122480 E=     -401.0729537387 steps=  558 RMS= 0.88018E-03 Markov E=    -401.0729535     t=   495376.8
Qu     122481 E=     -401.0729140721 steps=  373 RMS= 0.99528E-03 Markov E=    -401.0729537     t=   495377.8
Qu     122482 E=     -401.0621487223 steps=  642 RMS= 0.64024E-03 Markov E=    -401.0729141     t=   495379.8
Qu     122483 E=     -394.9062529251 steps=  668 RMS= 0.62737E-03 Markov E=    -401.0621487     t=   495382.1
Qu     122484 E=     -393.0697811160 steps=  838 RMS= 0.86466E-03 Markov E=    -401.0621487     t=   495385.0
Qu     122485 E=     -383.2625356455 steps=  678 RMS= 0.92603E-03 Markov E=    -401.0621487     t=   495387.1
Qu     122486 E=     2989.1754292723 steps=  845 RMS= 0.80779E-03 Markov E=    -401.0621487     t=   495390.0
Qu     122487 E=     -401.0729365951 steps=  660 RMS= 0.95551E-03 Markov E=    -401.0621487     t=   495392.2
Qu     122488 E=     -397.3834242609 steps=  771 RMS= 0.91914E-03 Markov E=    -401.0729366     t=   495394.9
Qu     122489 E=     -371.1183674181 steps=  604 RMS= 0.85502E-03 Markov E=    -397.3834243     t=   495396.9
Qu     122490 E=     -397.1088545707 steps=  438 RMS= 0.91318E-03 Markov E=    -397.3834243     t=   495398.1
Qu     122491 E=     -394.9085705191 steps=  741 RMS= 0.89993E-03 Markov E=    -397.1088546     t=   495400.6
Qu     122492 E=     2935.9509351346 steps=  870 RMS= 0.87110E-03 Markov E=    -397.1088546     t=   495403.7
Qu     122493 E=     -395.5707241200 steps=  886 RMS= 0.67255E-03 Markov E=    -397.1088546     t=   495406.8
Qu     122494 E=     -398.1047058479 steps=  530 RMS= 0.88498E-03 Markov E=    -397.1088546     t=   495408.5
Qu     122495 E=     -383.6774574757 steps=  657 RMS= 0.94937E-03 Markov E=    -398.1047058     t=   495410.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122496  did not converge
Qu     122496 E=   574031.7373989092 steps= 7511 RMS= 0.20398E-02 Markov E=    -398.1047058     t=   495443.0
Qu     122497 E=     -368.5227857142 steps=  793 RMS= 0.87242E-03 Markov E=    -398.1047058     t=   495445.7
Qu     122498 E=     -395.9744765162 steps=  759 RMS= 0.95612E-03 Markov E=    -398.1047058     t=   495448.3
Qu     122499 E=     -401.3732571049 steps=  642 RMS= 0.83191E-03 Markov E=    -395.9744765     t=   495450.4
Qu     122500 E=     -394.5428132152 steps=  711 RMS= 0.86956E-03 Markov E=    -401.3732571     t=   495452.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     122501 E=     -401.3673930177 steps=  301 RMS= 0.97670E-03 Markov E=    -401.3732571     t=   495453.5
Qu     122502 E=     -401.3674167547 steps=  435 RMS= 0.91353E-03 Markov E=    -401.3673930     t=   495454.8
Qu     122503 E=     -397.1028879187 steps=  614 RMS= 0.93913E-03 Markov E=    -401.3674168     t=   495456.8
Qu     122504 E=     -387.0463443158 steps=  627 RMS= 0.82803E-03 Markov E=    -401.3674168     t=   495458.9
Qu     122505 E=     -400.6261440840 steps=  727 RMS= 0.79827E-03 Markov E=    -401.3674168     t=   495461.2
Qu     122506 E=     -401.3674131342 steps=  787 RMS= 0.90332E-03 Markov E=    -400.6261441     t=   495464.0
Qu     122507 E=     -386.1584192008 steps=  821 RMS= 0.86369E-03 Markov E=    -401.3674131     t=   495466.8
Qu     122508 E=     -401.3673988382 steps=  451 RMS= 0.94253E-03 Markov E=    -401.3674131     t=   495468.1
Qu     122509 E=     -394.0963342867 steps=  539 RMS= 0.94700E-03 Markov E=    -401.3673988     t=   495469.8
Qu     122510 E=     -393.9515651598 steps=  569 RMS= 0.84820E-03 Markov E=    -401.3673988     t=   495471.6
Qu     122511 E=     -392.7688348209 steps=  670 RMS= 0.91459E-03 Markov E=    -401.3673988     t=   495473.8
Qu     122512 E=     -394.9260008504 steps=  464 RMS= 0.79868E-03 Markov E=    -401.3673988     t=   495475.2
Qu     122513 E=     2975.8310602357 steps=  648 RMS= 0.95444E-03 Markov E=    -401.3673988     t=   495477.3
Qu     122514 E=     -401.3969922947 steps=  840 RMS= 0.86905E-03 Markov E=    -401.3673988     t=   495480.3
Qu     122515 E=     -394.8840976495 steps=  613 RMS= 0.66292E-03 Markov E=    -401.3969923     t=   495482.3
Qu     122516 E=     -391.3874332185 steps=  851 RMS= 0.93718E-03 Markov E=    -401.3969923     t=   495485.2
Qu     122517 E=     -391.7994230222 steps=  595 RMS= 0.89040E-03 Markov E=    -401.3969923     t=   495487.1
Qu     122518 E=     -389.6006633165 steps=  747 RMS= 0.86092E-03 Markov E=    -401.3969923     t=   495489.7
Qu     122519 E=     -391.7994640353 steps=  505 RMS= 0.99973E-03 Markov E=    -401.3969923     t=   495491.2
Qu     122520 E=     -401.4898268521 steps=  653 RMS= 0.93017E-03 Markov E=    -401.3969923     t=   495493.3
Qu     122521 E=     -398.4841342644 steps=  466 RMS= 0.88404E-03 Markov E=    -401.4898269     t=   495494.7
Qu     122522 E=     -394.9738195318 steps=  810 RMS= 0.78580E-03 Markov E=    -401.4898269     t=   495497.4
Qu     122523 E=     -381.2289689031 steps= 1055 RMS= 0.58127E-03 Markov E=    -401.4898269     t=   495500.9
Qu     122524 E=     -380.1781916437 steps= 1147 RMS= 0.87168E-03 Markov E=    -401.4898269     t=   495505.0
Qu     122525 E=     -394.9357347060 steps=  510 RMS= 0.75657E-03 Markov E=    -401.4898269     t=   495506.6
Qu     122526 E=     -395.3679974510 steps=  639 RMS= 0.66998E-03 Markov E=    -401.4898269     t=   495508.7
Qu     122527 E=     2969.6949815610 steps=  675 RMS= 0.90773E-03 Markov E=    -401.4898269     t=   495510.9
Qu     122528 E=     -386.5881763852 steps= 1141 RMS= 0.97494E-03 Markov E=    -401.4898269     t=   495515.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122529  did not converge
Qu     122529 E=   552101.0037851732 steps= 6140 RMS= 0.91849E-02 Markov E=    -401.4898269     t=   495543.2
Qu     122530 E=     -391.7543809689 steps=  583 RMS= 0.92812E-03 Markov E=    -401.4898269     t=   495545.1
Qu     122531 E=     -397.1643220050 steps=  347 RMS= 0.98699E-03 Markov E=    -401.4898269     t=   495546.0
Qu     122532 E=     -390.1134331285 steps=  675 RMS= 0.81685E-03 Markov E=    -401.4898269     t=   495548.2
Qu     122533 E=     -401.3674335882 steps= 1128 RMS= 0.96476E-03 Markov E=    -401.4898269     t=   495552.6
Qu     122534 E=     -401.3674165862 steps=  451 RMS= 0.87373E-03 Markov E=    -401.3674336     t=   495553.9
Qu     122535 E=     -401.3674320618 steps=  462 RMS= 0.61506E-03 Markov E=    -401.3674166     t=   495555.2
Qu     122536 E=     -401.3674055500 steps=  698 RMS= 0.89962E-03 Markov E=    -401.3674321     t=   495557.6
Qu     122537 E=     -394.0190717917 steps=  778 RMS= 0.95100E-03 Markov E=    -401.3674055     t=   495560.3
WARNING - Quench  122538  did not converge
Qu     122538 E=  1458368.4269617370 steps=10000 RMS=  2.7163     Markov E=    -401.3674055     t=   495605.5
Qu     122539 E=     -389.9881324517 steps=  518 RMS= 0.81439E-03 Markov E=    -401.3674055     t=   495607.1
Qu     122540 E=     -401.3674173828 steps=  584 RMS= 0.94001E-03 Markov E=    -401.3674055     t=   495609.0
Qu     122541 E=     -393.9515029284 steps=  848 RMS= 0.81096E-03 Markov E=    -401.3674174     t=   495612.0
Qu     122542 E=     -401.3674170314 steps= 1076 RMS= 0.95770E-03 Markov E=    -401.3674174     t=   495616.1
Qu     122543 E=     -397.1643507400 steps=  429 RMS= 0.97571E-03 Markov E=    -401.3674170     t=   495617.3
Qu     122544 E=     -391.4841886765 steps=  734 RMS= 0.69576E-03 Markov E=    -401.3674170     t=   495619.8
Qu     122545 E=     -401.3673958320 steps=  553 RMS= 0.99432E-03 Markov E=    -401.3674170     t=   495621.5
Qu     122546 E=     -396.3397443779 steps=  626 RMS= 0.93474E-03 Markov E=    -401.3673958     t=   495623.6
Qu     122547 E=     -391.7723939079 steps=  828 RMS= 0.88285E-03 Markov E=    -401.3673958     t=   495626.5
Qu     122548 E=     -390.5237076576 steps=  888 RMS= 0.56791E-03 Markov E=    -401.3673958     t=   495629.7
Qu     122549 E=     -390.1082593198 steps=  619 RMS= 0.81313E-03 Markov E=    -401.3673958     t=   495631.8
Qu     122550 E=     -401.3673482180 steps=  471 RMS= 0.95322E-03 Markov E=    -401.3673958     t=   495633.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     122551 E=     -385.1177286418 steps=  863 RMS= 0.90760E-03 Markov E=    -401.3673482     t=   495636.2
Qu     122552 E=     -401.3674147199 steps=  609 RMS= 0.92268E-03 Markov E=    -401.3673482     t=   495638.2
Qu     122553 E=     -375.4418275338 steps=  819 RMS= 0.82679E-03 Markov E=    -401.3674147     t=   495640.9
Qu     122554 E=     -392.4210943819 steps=  469 RMS= 0.89207E-03 Markov E=    -401.3674147     t=   495642.2
Qu     122555 E=     -391.7995053512 steps=  498 RMS= 0.80691E-03 Markov E=    -401.3674147     t=   495643.7
Qu     122556 E=     -381.1165601924 steps=  809 RMS= 0.65601E-03 Markov E=    -401.3674147     t=   495646.5
Qu     122557 E=     -380.1781954356 steps=  760 RMS= 0.95412E-03 Markov E=    -401.3674147     t=   495649.0
Qu     122558 E=     -401.3682473604 steps=  656 RMS= 0.71920E-03 Markov E=    -401.3674147     t=   495651.1
Qu     122559 E=     -391.7545086415 steps=  454 RMS= 0.89873E-03 Markov E=    -401.3682474     t=   495652.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122560  did not converge
Qu     122560 E=     -390.1068637191 steps=  994 RMS= 0.14094E-01 Markov E=    -401.3682474     t=   495656.1
Qu     122561 E=     -401.3674234783 steps=  569 RMS= 0.88166E-03 Markov E=    -401.3682474     t=   495657.9
Qu     122562 E=     -394.3427276770 steps=  370 RMS= 0.84747E-03 Markov E=    -401.3674235     t=   495658.9
Qu     122563 E=     -393.9516061429 steps=  513 RMS= 0.84705E-03 Markov E=    -401.3674235     t=   495660.5
Qu     122564 E=     -387.8136126672 steps=  787 RMS= 0.93923E-03 Markov E=    -401.3674235     t=   495663.2
Qu     122565 E=     -394.9357473146 steps=  471 RMS= 0.78640E-03 Markov E=    -401.3674235     t=   495664.6
Qu     122566 E=     -397.7544619081 steps=  746 RMS= 0.79476E-03 Markov E=    -401.3674235     t=   495667.2
Qu     122567 E=     -395.4570311310 steps=  462 RMS= 0.64865E-03 Markov E=    -397.7544619     t=   495668.5
Qu     122568 E=     -392.9174437016 steps=  813 RMS= 0.58016E-03 Markov E=    -397.7544619     t=   495671.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122569  did not converge
Qu     122569 E=     -387.9638742628 steps=  985 RMS= 0.47596E-01 Markov E=    -397.7544619     t=   495675.1
Qu     122570 E=     -395.8358178677 steps=  495 RMS= 0.91305E-03 Markov E=    -397.7544619     t=   495676.6
Qu     122571 E=     -401.3674298668 steps=  420 RMS= 0.88393E-03 Markov E=    -397.7544619     t=   495677.8
Qu     122572 E=     -380.3768121401 steps=  909 RMS= 0.75066E-03 Markov E=    -401.3674299     t=   495681.1
Qu     122573 E=     -366.0389843325 steps=  878 RMS= 0.94786E-03 Markov E=    -401.3674299     t=   495684.2
Qu     122574 E=     -388.1909731117 steps=  677 RMS= 0.95485E-03 Markov E=    -401.3674299     t=   495686.4
Qu     122575 E=     -392.9555978104 steps=  630 RMS= 0.95256E-03 Markov E=    -401.3674299     t=   495688.5
Qu     122576 E=     -401.3674076554 steps=  350 RMS= 0.95791E-03 Markov E=    -401.3674299     t=   495689.4
Qu     122577 E=     -395.9609500861 steps=  666 RMS= 0.95492E-03 Markov E=    -401.3674077     t=   495691.6
Qu     122578 E=     -388.5683981203 steps=  439 RMS= 0.70896E-03 Markov E=    -401.3674077     t=   495692.9
Qu     122579 E=     -394.9357099990 steps=  498 RMS= 0.96112E-03 Markov E=    -401.3674077     t=   495694.4
Qu     122580 E=     -401.0064205547 steps=  662 RMS= 0.97354E-03 Markov E=    -401.3674077     t=   495696.5
Qu     122581 E=     -392.8759177401 steps=  541 RMS= 0.94130E-03 Markov E=    -401.0064206     t=   495698.2
Qu     122582 E=     -396.4693317256 steps=  496 RMS= 0.83853E-03 Markov E=    -401.0064206     t=   495699.7
Qu     122583 E=     -392.8165933390 steps=  491 RMS= 0.97987E-03 Markov E=    -401.0064206     t=   495701.2
Qu     122584 E=     -394.0970223744 steps=  694 RMS= 0.78397E-03 Markov E=    -401.0064206     t=   495703.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122585  did not converge
Qu     122585 E=   552098.2449196550 steps= 8523 RMS= 0.42986E-02 Markov E=    -401.0064206     t=   495742.3
Qu     122586 E=     -401.3674273452 steps=  374 RMS= 0.76059E-03 Markov E=    -401.0064206     t=   495743.3
Qu     122587 E=     -401.3674288494 steps=  529 RMS= 0.90306E-03 Markov E=    -401.3674273     t=   495745.0
Qu     122588 E=     -401.3725093342 steps=  720 RMS= 0.97352E-03 Markov E=    -401.3674288     t=   495747.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122589  did not converge
Qu     122589 E=     -395.1011636243 steps=  987 RMS= 0.28161     Markov E=    -401.3725093     t=   495751.0
Qu     122590 E=     -401.3673803365 steps=  676 RMS= 0.98109E-03 Markov E=    -401.3725093     t=   495753.3
Qu     122591 E=     -401.3674031031 steps=  387 RMS= 0.93932E-03 Markov E=    -401.3673803     t=   495754.4
Qu     122592 E=     -401.3673920814 steps=  354 RMS= 0.92415E-03 Markov E=    -401.3674031     t=   495755.3
Qu     122593 E=     -386.0651311384 steps=  562 RMS= 0.99804E-03 Markov E=    -401.3673921     t=   495757.1
Qu     122594 E=     -401.3674124225 steps=  342 RMS= 0.93898E-03 Markov E=    -401.3673921     t=   495758.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     122595 E=   415733.6324107146 steps= 9450 RMS= 0.72625E-03 Markov E=    -401.3674124     t=   495800.2
Qu     122596 E=     -395.9609903088 steps=  474 RMS= 0.82965E-03 Markov E=    -401.3674124     t=   495801.6
Qu     122597 E=     -394.1507399561 steps=  534 RMS= 0.96244E-03 Markov E=    -401.3674124     t=   495803.2
Qu     122598 E=     -397.9797760919 steps=  692 RMS= 0.98771E-03 Markov E=    -401.3674124     t=   495805.5
Qu     122599 E=     -401.3674193699 steps=  361 RMS= 0.95863E-03 Markov E=    -401.3674124     t=   495806.5
Qu     122600 E=     -400.9754992349 steps=  690 RMS= 0.88047E-03 Markov E=    -401.3674194     t=   495808.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     122601 E=     -401.3674457781 steps= 1248 RMS= 0.81408E-03 Markov E=    -401.3674194     t=   495813.7
Qu     122602 E=     -401.3673993179 steps=  466 RMS= 0.86287E-03 Markov E=    -401.3674458     t=   495815.0
Qu     122603 E=     -378.0191712451 steps=  889 RMS= 0.78399E-03 Markov E=    -401.3673993     t=   495818.1
Qu     122604 E=     -396.9922707889 steps=  327 RMS= 0.99135E-03 Markov E=    -401.3673993     t=   495819.0
Qu     122605 E=     -374.7790124850 steps=  883 RMS= 0.89308E-03 Markov E=    -401.3673993     t=   495822.2
Qu     122606 E=     -397.9428129471 steps=  410 RMS= 0.91281E-03 Markov E=    -401.3673993     t=   495823.3
Qu     122607 E=     -395.9609633229 steps=  695 RMS= 0.95979E-03 Markov E=    -401.3673993     t=   495825.7
Qu     122608 E=     -381.9173824089 steps=  644 RMS= 0.90647E-03 Markov E=    -401.3673993     t=   495827.8
Qu     122609 E=     -401.3673745785 steps=  341 RMS= 0.99867E-03 Markov E=    -401.3673993     t=   495828.7
Qu     122610 E=     -395.9610023489 steps=  501 RMS= 0.95870E-03 Markov E=    -401.3673746     t=   495830.2
Qu     122611 E=     -395.4570331249 steps=  509 RMS= 0.65816E-03 Markov E=    -401.3673746     t=   495831.8
Qu     122612 E=     -371.0860703499 steps=  736 RMS= 0.94575E-03 Markov E=    -401.3673746     t=   495834.3
Qu     122613 E=     -401.5521137157 steps=  696 RMS= 0.91755E-03 Markov E=    -401.3673746     t=   495836.6
Qu     122614 E=     -395.9609919709 steps=  520 RMS= 0.81854E-03 Markov E=    -401.5521137     t=   495838.2
Qu     122615 E=     -401.1001878956 steps=  760 RMS= 0.92474E-03 Markov E=    -401.5521137     t=   495840.8
Qu     122616 E=     -401.3674179047 steps=  480 RMS= 0.91250E-03 Markov E=    -401.1001879     t=   495842.2
Qu     122617 E=     -401.3674333214 steps=  470 RMS= 0.93504E-03 Markov E=    -401.3674179     t=   495843.6
Qu     122618 E=     -401.3674164289 steps=  446 RMS= 0.86742E-03 Markov E=    -401.3674333     t=   495844.9
Qu     122619 E=     -378.3582200450 steps=  517 RMS= 0.99174E-03 Markov E=    -401.3674164     t=   495846.5
Qu     122620 E=   146665.4009122274 steps= 5772 RMS= 0.97545E-03 Markov E=    -401.3674164     t=   495872.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122621  did not converge
Qu     122621 E=   429944.2428985713 steps= 8335 RMS= 0.38506E-02 Markov E=    -401.3674164     t=   495909.6
Qu     122622 E=     -401.3674131215 steps=  517 RMS= 0.98781E-03 Markov E=    -401.3674164     t=   495911.1
Qu     122623 E=     -384.0385626341 steps= 1153 RMS= 0.91492E-03 Markov E=    -401.3674131     t=   495915.3
Qu     122624 E=     -390.9681527255 steps=  721 RMS= 0.60206E-03 Markov E=    -401.3674131     t=   495917.8
Qu     122625 E=     -401.3674220011 steps=  295 RMS= 0.84292E-03 Markov E=    -401.3674131     t=   495918.5
Qu     122626 E=     -401.3674283478 steps=  758 RMS= 0.70364E-03 Markov E=    -401.3674220     t=   495921.2
Qu     122627 E=     -401.3675205257 steps=  446 RMS= 0.97371E-03 Markov E=    -401.3674283     t=   495922.4
Qu     122628 E=     -401.3673919754 steps=  494 RMS= 0.88574E-03 Markov E=    -401.3675205     t=   495923.9
Qu     122629 E=     -390.8394096535 steps=  524 RMS= 0.90489E-03 Markov E=    -401.3673920     t=   495925.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122630  did not converge
Qu     122630 E=     -395.8570339413 steps=  986 RMS= 0.82285E-01 Markov E=    -401.3673920     t=   495929.2
Qu     122631 E=     -397.7544828574 steps=  451 RMS= 0.95513E-03 Markov E=    -401.3673920     t=   495930.5
Qu     122632 E=     2972.6061841863 steps=  604 RMS= 0.92171E-03 Markov E=    -401.3673920     t=   495932.4
Qu     122633 E=     -386.1025389253 steps=  827 RMS= 0.92186E-03 Markov E=    -401.3673920     t=   495935.3
WARNING - Quench  122634  did not converge
Qu     122634 E=  1010557.6745791560 steps=10000 RMS=  1.4201     Markov E=    -401.3673920     t=   495980.2
Qu     122635 E=     -401.3673674500 steps=  374 RMS= 0.94653E-03 Markov E=    -401.3673920     t=   495981.2
Qu     122636 E=     -401.3674160655 steps=  614 RMS= 0.80536E-03 Markov E=    -401.3673675     t=   495983.2
Qu     122637 E=     -394.4618541691 steps=  409 RMS= 0.99962E-03 Markov E=    -401.3674161     t=   495984.3
Qu     122638 E=     -401.3674267765 steps=  480 RMS= 0.91508E-03 Markov E=    -401.3674161     t=   495985.7
Qu     122639 E=     -401.3674161892 steps=  384 RMS= 0.87106E-03 Markov E=    -401.3674268     t=   495986.8
Qu     122640 E=     -397.9428241547 steps=  404 RMS= 0.98155E-03 Markov E=    -401.3674162     t=   495987.9
Qu     122641 E=     -401.3673984393 steps=  456 RMS= 0.99557E-03 Markov E=    -401.3674162     t=   495989.2
Qu     122642 E=     -391.7294559272 steps=  845 RMS= 0.81196E-03 Markov E=    -401.3673984     t=   495992.2
Qu     122643 E=     -393.9515960035 steps=  494 RMS= 0.97692E-03 Markov E=    -401.3673984     t=   495993.7
Qu     122644 E=     -391.4067854351 steps=  809 RMS= 0.77054E-03 Markov E=    -401.3673984     t=   495996.4
Qu     122645 E=     -401.3674266147 steps=  425 RMS= 0.94808E-03 Markov E=    -401.3673984     t=   495997.6
Qu     122646 E=     -392.4988747645 steps=  658 RMS= 0.96219E-03 Markov E=    -401.3674266     t=   495999.8
Qu     122647 E=   146666.1818442330 steps= 4555 RMS= 0.72544E-03 Markov E=    -401.3674266     t=   496019.8
Qu     122648 E=     -401.3674227299 steps=  499 RMS= 0.89953E-03 Markov E=    -401.3674266     t=   496021.3
Qu     122649 E=     -393.9515810846 steps=  438 RMS= 0.77790E-03 Markov E=    -401.3674227     t=   496022.5
Qu     122650 E=     -393.9515103056 steps=  391 RMS= 0.97905E-03 Markov E=    -401.3674227     t=   496023.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     122651 E=     -395.4569838360 steps=  613 RMS= 0.90759E-03 Markov E=    -401.3674227     t=   496025.6
Qu     122652 E=     -401.3739468843 steps=  663 RMS= 0.81096E-03 Markov E=    -401.3674227     t=   496027.8
Qu     122653 E=     -401.3673667803 steps=  492 RMS= 0.96301E-03 Markov E=    -401.3739469     t=   496029.3
Qu     122654 E=     -387.8314674712 steps=  618 RMS= 0.92094E-03 Markov E=    -401.3673668     t=   496031.4
Qu     122655 E=     -401.3674272016 steps=  427 RMS= 0.98353E-03 Markov E=    -401.3673668     t=   496032.6
Qu     122656 E=     -396.0226601743 steps=  441 RMS= 0.84063E-03 Markov E=    -401.3674272     t=   496033.8
Qu     122657 E=     -379.3229072816 steps= 1170 RMS= 0.93617E-03 Markov E=    -401.3674272     t=   496038.2
Qu     122658 E=     -401.3328212448 steps=  505 RMS= 0.73951E-03 Markov E=    -401.3674272     t=   496039.7
Qu     122659 E=     -401.3674310217 steps=  437 RMS= 0.73619E-03 Markov E=    -401.3328212     t=   496040.9
Qu     122660 E=     -395.9609342588 steps=  669 RMS= 0.98140E-03 Markov E=    -401.3674310     t=   496043.2
Qu     122661 E=     -401.3673555668 steps=  348 RMS= 0.93896E-03 Markov E=    -401.3674310     t=   496044.1
Qu     122662 E=     -395.9610187213 steps=  490 RMS= 0.94985E-03 Markov E=    -401.3673556     t=   496045.5
Qu     122663 E=     -401.3674149206 steps=  495 RMS= 0.87923E-03 Markov E=    -401.3673556     t=   496047.0
Qu     122664 E=     -387.5792438532 steps=  435 RMS= 0.96317E-03 Markov E=    -401.3674149     t=   496048.3
Qu     122665 E=     -401.3674263207 steps=  427 RMS= 0.92588E-03 Markov E=    -401.3674149     t=   496049.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122666  did not converge
Qu     122666 E=     -395.9463566270 steps=  988 RMS= 0.44754E-01 Markov E=    -401.3674263     t=   496053.2
Qu     122667 E=     -401.3674314046 steps=  662 RMS= 0.85494E-03 Markov E=    -401.3674263     t=   496055.4
Qu     122668 E=     -401.3674153837 steps=  393 RMS= 0.80487E-03 Markov E=    -401.3674314     t=   496056.5
Qu     122669 E=     -401.3674033409 steps=  327 RMS= 0.93353E-03 Markov E=    -401.3674154     t=   496057.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122670  did not converge
Qu     122670 E=     -395.9896784570 steps=  992 RMS= 0.58175E-02 Markov E=    -401.3674033     t=   496061.0
Qu     122671 E=     -391.5294292178 steps=  444 RMS= 0.99326E-03 Markov E=    -401.3674033     t=   496062.3
Qu     122672 E=     -398.4846424375 steps=  533 RMS= 0.84294E-03 Markov E=    -401.3674033     t=   496063.9
Qu     122673 E=     -390.7914295353 steps=  526 RMS= 0.93897E-03 Markov E=    -398.4846424     t=   496065.6
Qu     122674 E=     -398.4841392149 steps=  578 RMS= 0.91376E-03 Markov E=    -398.4846424     t=   496067.4
Qu     122675 E=     -398.4841078450 steps=  470 RMS= 0.88369E-03 Markov E=    -398.4841392     t=   496068.8
Qu     122676 E=     -394.8960382636 steps=  415 RMS= 0.88571E-03 Markov E=    -398.4841078     t=   496070.0
Qu     122677 E=     -388.7464961534 steps= 1003 RMS= 0.99525E-03 Markov E=    -398.4841078     t=   496073.6
Qu     122678 E=     -390.1670960400 steps=  615 RMS= 0.70091E-03 Markov E=    -398.4841078     t=   496075.7
Qu     122679 E=     -395.5661629865 steps=  496 RMS= 0.82256E-03 Markov E=    -398.4841078     t=   496077.2
Qu     122680 E=     -401.3679289497 steps=  469 RMS= 0.91451E-03 Markov E=    -398.4841078     t=   496078.5
Qu     122681 E=     -385.6107324600 steps=  816 RMS= 0.87389E-03 Markov E=    -401.3679289     t=   496081.2
Qu     122682 E=     -401.3674166578 steps=  629 RMS= 0.97204E-03 Markov E=    -401.3679289     t=   496083.3
Qu     122683 E=     -377.8022580061 steps=  719 RMS= 0.99786E-03 Markov E=    -401.3674167     t=   496085.7
Qu     122684 E=     -401.3676917922 steps=  536 RMS= 0.86681E-03 Markov E=    -401.3674167     t=   496087.3
Qu     122685 E=     -397.8765339921 steps=  420 RMS= 0.91610E-03 Markov E=    -401.3676918     t=   496088.5
Qu     122686 E=     -378.9521095563 steps=  681 RMS= 0.72662E-03 Markov E=    -397.8765340     t=   496090.8
Qu     122687 E=     -401.3733140398 steps=  604 RMS= 0.82977E-03 Markov E=    -397.8765340     t=   496092.7
Qu     122688 E=     -401.3685584928 steps=  631 RMS= 0.92368E-03 Markov E=    -401.3733140     t=   496094.7
Qu     122689 E=     -401.3674236617 steps=  524 RMS= 0.90576E-03 Markov E=    -401.3685585     t=   496096.3
Qu     122690 E=     -401.3674210001 steps=  413 RMS= 0.97869E-03 Markov E=    -401.3674237     t=   496097.5
Qu     122691 E=     -396.0225953685 steps=  424 RMS= 0.98933E-03 Markov E=    -401.3674210     t=   496098.7
Qu     122692 E=     -390.5237061784 steps=  505 RMS= 0.80568E-03 Markov E=    -401.3674210     t=   496100.2
Qu     122693 E=     -390.4675191741 steps=  463 RMS= 0.91660E-03 Markov E=    -401.3674210     t=   496101.5
Qu     122694 E=     -401.3674004770 steps=  397 RMS= 0.94627E-03 Markov E=    -401.3674210     t=   496102.6
Qu     122695 E=     -371.4059750550 steps=  900 RMS= 0.97256E-03 Markov E=    -401.3674005     t=   496105.8
Qu     122696 E=     -401.3674239588 steps=  463 RMS= 0.89950E-03 Markov E=    -401.3674005     t=   496107.1
Qu     122697 E=     -397.7544472279 steps=  366 RMS= 0.75154E-03 Markov E=    -401.3674240     t=   496108.1
Qu     122698 E=     -394.5989346531 steps=  515 RMS= 0.95963E-03 Markov E=    -401.3674240     t=   496109.6
Qu     122699 E=     -387.1598452341 steps=  867 RMS= 0.96651E-03 Markov E=    -401.3674240     t=   496112.7
Qu     122700 E=     -388.9209803204 steps=  741 RMS= 0.95726E-03 Markov E=    -401.3674240     t=   496115.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench  122701  did not converge
Qu     122701 E=   974568.6349812305 steps=10000 RMS=  4.3486     Markov E=    -401.3674240     t=   496159.5
Qu     122702 E=     -378.8926021960 steps=  829 RMS= 0.86424E-03 Markov E=    -401.3674240     t=   496162.4
Qu     122703 E=     -395.0170169086 steps=  450 RMS= 0.87222E-03 Markov E=    -401.3674240     t=   496163.7
Qu     122704 E=     -365.3076960030 steps=  821 RMS= 0.96513E-03 Markov E=    -395.0170169     t=   496166.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122705  did not converge
Qu     122705 E=     -393.7705718273 steps=  991 RMS= 0.16320E-01 Markov E=    -395.0170169     t=   496170.2
Qu     122706 E=     -390.6939628976 steps=  481 RMS= 0.88790E-03 Markov E=    -393.7705718     t=   496171.6
Qu     122707 E=     -390.8273792279 steps=  516 RMS= 0.89927E-03 Markov E=    -393.7705718     t=   496173.2
Qu     122708 E=     -386.3772166807 steps=  684 RMS= 0.97668E-03 Markov E=    -393.7705718     t=   496175.5
Qu     122709 E=   147705.5893476428 steps= 4759 RMS= 0.81953E-03 Markov E=    -393.7705718     t=   496196.6
Qu     122710 E=     -386.3174904137 steps=  528 RMS= 0.96134E-03 Markov E=    -393.7705718     t=   496198.2
Qu     122711 E=     -386.0661176756 steps=  723 RMS= 0.76710E-03 Markov E=    -393.7705718     t=   496201.1
Qu     122712 E=     -390.1723318168 steps=  517 RMS= 0.87383E-03 Markov E=    -393.7705718     t=   496202.8
Qu     122713 E=     -378.0839905038 steps=  673 RMS= 0.96022E-03 Markov E=    -393.7705718     t=   496205.4
Qu     122714 E=     -399.6336405063 steps=  750 RMS= 0.97570E-03 Markov E=    -393.7705718     t=   496208.6
Qu     122715 E=     -394.4964609519 steps=  474 RMS= 0.93862E-03 Markov E=    -399.6336405     t=   496210.2
Qu     122716 E=     -398.3646412038 steps=  450 RMS= 0.82845E-03 Markov E=    -399.6336405     t=   496211.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122717  did not converge
Qu     122717 E=   552102.9088998990 steps= 5823 RMS= 0.56542E-02 Markov E=    -398.3646412     t=   496244.3
Qu     122718 E=     -399.1763384090 steps=  659 RMS= 0.94499E-03 Markov E=    -398.3646412     t=   496246.8
Qu     122719 E=     -393.4191175201 steps=  764 RMS= 0.83416E-03 Markov E=    -399.1763384     t=   496250.0
Qu     122720 E=     -396.0913316823 steps=  560 RMS= 0.99339E-03 Markov E=    -399.1763384     t=   496252.0
Qu     122721 E=     -392.2392754608 steps=  710 RMS= 0.90981E-03 Markov E=    -399.1763384     t=   496254.9
Qu     122722 E=     -382.6577797461 steps=  560 RMS= 0.75458E-03 Markov E=    -399.1763384     t=   496257.0
Qu     122723 E=     -398.3646110754 steps=  458 RMS= 0.97221E-03 Markov E=    -399.1763384     t=   496258.5
WARNING - Quench  122724  did not converge
Qu     122724 E=  1729106.4959273030 steps=10000 RMS=  2.9918     Markov E=    -398.3646111     t=   496314.1
Qu     122725 E=     -393.8336548771 steps=  536 RMS= 0.95954E-03 Markov E=    -398.3646111     t=   496316.1
Qu     122726 E=     -400.7354893509 steps=  489 RMS= 0.82859E-03 Markov E=    -398.3646111     t=   496317.7
Qu     122727 E=     -397.4420550869 steps=  519 RMS= 0.87464E-03 Markov E=    -400.7354894     t=   496319.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122728  did not converge
Qu     122728 E=  1672516.7968869090 steps= 5471 RMS= 0.56080E-01 Markov E=    -400.7354894     t=   496349.4
WARNING - Quench  122729  did not converge
Qu     122729 E=   974564.8722367460 steps=10000 RMS=  8.7675     Markov E=    -400.7354894     t=   496404.6
Qu     122730 E=     -397.4420635338 steps=  473 RMS= 0.84739E-03 Markov E=    -400.7354894     t=   496406.2
Qu     122731 E=     -398.4097427919 steps=  588 RMS= 0.82574E-03 Markov E=    -400.7354894     t=   496408.4
Qu     122732 E=     -392.8978491155 steps=  865 RMS= 0.79523E-03 Markov E=    -400.7354894     t=   496412.2
Qu     122733 E=     -400.7354967417 steps=  428 RMS= 0.83941E-03 Markov E=    -400.7354894     t=   496413.6
Qu     122734 E=     -386.6621858377 steps= 1028 RMS= 0.79066E-03 Markov E=    -400.7354967     t=   496418.1
Qu     122735 E=     -400.7354249608 steps=  756 RMS= 0.84761E-03 Markov E=    -400.7354967     t=   496421.3
Qu     122736 E=     5454.4855070669 steps= 1069 RMS= 0.80773E-03 Markov E=    -400.7354250     t=   496426.1
Qu     122737 E=     -397.4420230465 steps=  711 RMS= 0.89243E-03 Markov E=    -400.7354250     t=   496429.0
Qu     122738 E=     -400.7354199734 steps=  736 RMS= 0.92786E-03 Markov E=    -400.7354250     t=   496432.0
Qu     122739 E=     -384.6143089541 steps=  601 RMS= 0.97791E-03 Markov E=    -400.7354200     t=   496434.3
Qu     122740 E=     -397.4416522967 steps=  996 RMS= 0.80965E-03 Markov E=    -400.7354200     t=   496438.7
Qu     122741 E=     -397.5170957875 steps=  743 RMS= 0.86695E-03 Markov E=    -400.7354200     t=   496441.7
Qu     122742 E=     -390.4410616525 steps=  880 RMS= 0.77812E-03 Markov E=    -400.7354200     t=   496445.5
Qu     122743 E=     -400.4883871269 steps=  518 RMS= 0.91796E-03 Markov E=    -400.7354200     t=   496447.4
Qu     122744 E=     -396.6401997669 steps=  528 RMS= 0.66859E-03 Markov E=    -400.4883871     t=   496449.2
Qu     122745 E=     -393.5789685406 steps=  595 RMS= 0.65490E-03 Markov E=    -400.4883871     t=   496451.4
Qu     122746 E=     -394.4722317951 steps=  464 RMS= 0.93928E-03 Markov E=    -400.4883871     t=   496453.0
Qu     122747 E=     -398.8444146623 steps=  824 RMS= 0.94735E-03 Markov E=    -400.4883871     t=   496456.5
Qu     122748 E=     -395.7157497466 steps=  903 RMS= 0.74250E-03 Markov E=    -400.4883871     t=   496460.4
Qu     122749 E=     -400.4883861868 steps=  472 RMS= 0.95476E-03 Markov E=    -400.4883871     t=   496462.0
Qu     122750 E=     -379.9507770090 steps=  811 RMS= 0.64638E-03 Markov E=    -400.4883862     t=   496465.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     122751 E=     -381.8801285801 steps=  884 RMS= 0.94968E-03 Markov E=    -400.4883862     t=   496469.2
Qu     122752 E=     -397.8753335606 steps=  481 RMS= 0.92218E-03 Markov E=    -400.4883862     t=   496470.8
Qu     122753 E=     -388.3019488063 steps=  945 RMS= 0.98633E-03 Markov E=    -400.4883862     t=   496474.9
Qu     122754 E=     -395.1454805376 steps=  486 RMS= 0.96839E-03 Markov E=    -400.4883862     t=   496476.6
Qu     122755 E=     -389.6221967711 steps=  557 RMS= 0.78240E-03 Markov E=    -395.1454805     t=   496478.6
Qu     122756 E=     -395.1454922438 steps=  422 RMS= 0.96982E-03 Markov E=    -395.1454805     t=   496479.9
Qu     122757 E=     -390.2902258439 steps=  846 RMS= 0.96067E-03 Markov E=    -395.1454922     t=   496483.5
Qu     122758 E=     -395.1455202556 steps=  488 RMS= 0.95564E-03 Markov E=    -395.1454922     t=   496485.2
WARNING - Quench  122759  did not converge
Qu     122759 E=  1173869.3091457910 steps=10000 RMS=  14.825     Markov E=    -395.1455203     t=   496539.2
Qu     122760 E=     -390.1684026986 steps=  616 RMS= 0.83777E-03 Markov E=    -395.1455203     t=   496541.5
Qu     122761 E=     -375.1439092775 steps=  836 RMS= 0.92292E-03 Markov E=    -395.1455203     t=   496545.1
Qu     122762 E=     -385.4737677523 steps=  734 RMS= 0.91482E-03 Markov E=    -395.1455203     t=   496548.1
Qu     122763 E=     -395.1454721443 steps=  742 RMS= 0.93605E-03 Markov E=    -395.1455203     t=   496551.1
WARNING - Quench  122764  did not converge
Qu     122764 E=  1338465.8366330760 steps=10000 RMS= 0.67694     Markov E=    -395.1454721     t=   496605.4
Qu     122765 E=     -386.3348194721 steps=  948 RMS= 0.98749E-03 Markov E=    -395.1454721     t=   496609.6
Qu     122766 E=     -398.3789601090 steps=  419 RMS= 0.81359E-03 Markov E=    -395.1454721     t=   496611.0
Qu     122767 E=     -392.5832307916 steps=  699 RMS= 0.79255E-03 Markov E=    -398.3789601     t=   496613.8
Qu     122768 E=     1683.7544724259 steps=  678 RMS= 0.81038E-03 Markov E=    -398.3789601     t=   496616.6
Qu     122769 E=     -396.2593674188 steps=  454 RMS= 0.90364E-03 Markov E=    -398.3789601     t=   496618.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122770  did not converge
Qu     122770 E=     -383.8639175384 steps=  990 RMS= 0.18442E-01 Markov E=    -398.3789601     t=   496622.5
Qu     122771 E=     3324.8162464420 steps=  818 RMS= 0.85210E-03 Markov E=    -398.3789601     t=   496626.0
Qu     122772 E=     -395.1454980215 steps=  831 RMS= 0.63953E-03 Markov E=    -398.3789601     t=   496629.6
Qu     122773 E=     -398.8286323276 steps=  614 RMS= 0.91284E-03 Markov E=    -398.3789601     t=   496631.9
Qu     122774 E=     -384.6668672617 steps=  838 RMS= 0.87291E-03 Markov E=    -398.8286323     t=   496635.3
Qu     122775 E=     -367.9312059975 steps=  693 RMS= 0.73877E-03 Markov E=    -398.8286323     t=   496638.1
Qu     122776 E=     -383.7397603108 steps=  710 RMS= 0.94637E-03 Markov E=    -398.8286323     t=   496641.1
Qu     122777 E=     -394.4722132605 steps=  683 RMS= 0.61781E-03 Markov E=    -398.8286323     t=   496643.8
Qu     122778 E=     -387.7693655590 steps=  603 RMS= 0.93815E-03 Markov E=    -398.8286323     t=   496646.0
Qu     122779 E=     -384.2903363432 steps=  412 RMS= 0.99899E-03 Markov E=    -398.8286323     t=   496647.3
Qu     122780 E=     -398.8286038234 steps=  556 RMS= 0.84676E-03 Markov E=    -398.8286323     t=   496649.4
Qu     122781 E=     -398.8286052156 steps=  440 RMS= 0.89984E-03 Markov E=    -398.8286038     t=   496650.7
Qu     122782 E=     -395.1455120033 steps=  433 RMS= 0.91779E-03 Markov E=    -398.8286052     t=   496652.1
Qu     122783 E=     -387.8594386536 steps=  788 RMS= 0.92969E-03 Markov E=    -398.8286052     t=   496655.4
Qu     122784 E=     -398.8286190074 steps= 1220 RMS= 0.90035E-03 Markov E=    -398.8286052     t=   496661.1
Qu     122785 E=     -381.9217379948 steps=  702 RMS= 0.99902E-03 Markov E=    -398.8286190     t=   496663.8
Qu     122786 E=     -398.8313221582 steps=  421 RMS= 0.93595E-03 Markov E=    -398.8286190     t=   496665.1
Qu     122787 E=     -398.8286026202 steps=  422 RMS= 0.83527E-03 Markov E=    -398.8313222     t=   496666.4
Qu     122788 E=     -392.1981938661 steps=  331 RMS= 0.96741E-03 Markov E=    -398.8286026     t=   496667.3
Qu     122789 E=     -396.6600559640 steps=  698 RMS= 0.77157E-03 Markov E=    -398.8286026     t=   496670.2
Qu     122790 E=     -388.0917392758 steps=  503 RMS= 0.89130E-03 Markov E=    -398.8286026     t=   496671.9
Qu     122791 E=   146680.7989967437 steps= 6120 RMS= 0.77761E-03 Markov E=    -398.8286026     t=   496705.8
Qu     122792 E=     2790.8008559341 steps=  969 RMS= 0.82795E-03 Markov E=    -398.8286026     t=   496710.1
Qu     122793 E=     -388.9840451380 steps=  697 RMS= 0.52026E-03 Markov E=    -398.8286026     t=   496713.0
Qu     122794 E=     -398.8285685747 steps=  824 RMS= 0.62191E-03 Markov E=    -398.8286026     t=   496716.5
Qu     122795 E=     -398.8287217483 steps=  627 RMS= 0.86886E-03 Markov E=    -398.8285686     t=   496718.9
Qu     122796 E=     -394.1096472582 steps=  400 RMS= 0.86522E-03 Markov E=    -398.8287217     t=   496720.1
Qu     122797 E=     -394.9954563024 steps=  440 RMS= 0.96687E-03 Markov E=    -398.8287217     t=   496721.6
Qu     122798 E=     -398.8286064193 steps=  602 RMS= 0.87806E-03 Markov E=    -398.8287217     t=   496723.9
Qu     122799 E=     -398.8478669204 steps=  872 RMS= 0.91223E-03 Markov E=    -398.8286064     t=   496727.6
Qu     122800 E=     -394.5673065658 steps=  403 RMS= 0.75121E-03 Markov E=    -398.8478669     t=   496728.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122801  did not converge
Qu     122801 E=   557428.6865111730 steps= 6242 RMS= 0.54049E-02 Markov E=    -398.8478669     t=   496763.9
Qu     122802 E=     -398.8286205147 steps=  380 RMS= 0.94423E-03 Markov E=    -398.8478669     t=   496765.0
Qu     122803 E=     -384.4743291850 steps=  808 RMS= 0.58551E-03 Markov E=    -398.8286205     t=   496768.3
Qu     122804 E=     -398.8285950240 steps=  359 RMS= 0.86232E-03 Markov E=    -398.8286205     t=   496769.3
Qu     122805 E=     -398.8285984352 steps=  389 RMS= 0.94003E-03 Markov E=    -398.8285950     t=   496770.5
Qu     122806 E=     -392.5225174024 steps=  871 RMS= 0.82609E-03 Markov E=    -398.8285984     t=   496774.2
Qu     122807 E=     -394.1096581283 steps=  435 RMS= 0.74442E-03 Markov E=    -398.8285984     t=   496775.6
Qu     122808 E=     -393.7993632707 steps=  486 RMS= 0.86019E-03 Markov E=    -398.8285984     t=   496777.2
WARNING - Quench  122809  did not converge
Qu     122809 E=  1458373.6029593970 steps=10000 RMS=  1.3899     Markov E=    -398.8285984     t=   496832.6
Qu     122810 E=     -390.8048447128 steps=  602 RMS= 0.95963E-03 Markov E=    -398.8285984     t=   496834.7
Qu     122811 E=     -394.3412710661 steps=  459 RMS= 0.97908E-03 Markov E=    -398.8285984     t=   496836.2
Qu     122812 E=     -388.4318006055 steps=  639 RMS= 0.90751E-03 Markov E=    -398.8285984     t=   496838.6
Qu     122813 E=     -393.2594310539 steps=  442 RMS= 0.97669E-03 Markov E=    -398.8285984     t=   496840.0
Qu     122814 E=     1561.2411918216 steps=  824 RMS= 0.89584E-03 Markov E=    -398.8285984     t=   496843.4
Qu     122815 E=     -375.2575840306 steps=  639 RMS= 0.85767E-03 Markov E=    -398.8285984     t=   496845.8
Qu     122816 E=     -398.8286053044 steps=  411 RMS= 0.62651E-03 Markov E=    -398.8285984     t=   496847.0
Qu     122817 E=     -395.9012813581 steps=  632 RMS= 0.98095E-03 Markov E=    -398.8286053     t=   496849.5
Qu     122818 E=     -398.3789826080 steps=  454 RMS= 0.86296E-03 Markov E=    -398.8286053     t=   496850.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122819  did not converge
Qu     122819 E=     -385.8092302626 steps=  995 RMS= 0.17184E-02 Markov E=    -398.3789826     t=   496855.4
Qu     122820 E=     -387.2534511872 steps=  587 RMS= 0.95112E-03 Markov E=    -398.3789826     t=   496857.6
Qu     122821 E=   148678.8469261996 steps= 5237 RMS= 0.80754E-03 Markov E=    -398.3789826     t=   496885.9
Qu     122822 E=     -398.4473604321 steps=  386 RMS= 0.88968E-03 Markov E=    -398.3789826     t=   496887.0
Qu     122823 E=     -393.6142187752 steps=  343 RMS= 0.94631E-03 Markov E=    -398.4473604     t=   496888.0
Qu     122824 E=     -393.3398300841 steps=  375 RMS= 0.90347E-03 Markov E=    -398.4473604     t=   496889.1
Qu     122825 E=     -390.4186721586 steps=  695 RMS= 0.97120E-03 Markov E=    -398.4473604     t=   496891.9
Qu     122826 E=     2972.6598497358 steps=  653 RMS= 0.99000E-03 Markov E=    -398.4473604     t=   496894.5
Qu     122827 E=   148689.9830720509 steps= 4420 RMS= 0.85852E-03 Markov E=    -398.4473604     t=   496917.9
Qu     122828 E=     -382.2796860597 steps=  558 RMS= 0.87686E-03 Markov E=    -398.4473604     t=   496919.9
Qu     122829 E=     -379.5239903776 steps= 1169 RMS= 0.89067E-03 Markov E=    -398.4473604     t=   496925.3
Qu     122830 E=     -393.9076958609 steps=  671 RMS= 0.94473E-03 Markov E=    -398.4473604     t=   496927.9
Qu     122831 E=     -398.4411472811 steps=  578 RMS= 0.81623E-03 Markov E=    -398.4473604     t=   496930.0
WARNING - Quench  122832  did not converge
Qu     122832 E=  2152607.4584776970 steps=10000 RMS=  2.3198     Markov E=    -398.4411473     t=   496985.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122833  did not converge
Qu     122833 E=     -384.7865390575 steps=  992 RMS= 0.11636E-01 Markov E=    -398.4411473     t=   496989.8
Qu     122834 E=     -388.3791394550 steps=  577 RMS= 0.94914E-03 Markov E=    -398.4411473     t=   496991.9
Qu     122835 E=     -398.8286004086 steps=  471 RMS= 0.98583E-03 Markov E=    -398.4411473     t=   496993.4
Qu     122836 E=     -393.9085442494 steps=  508 RMS= 0.90352E-03 Markov E=    -398.8286004     t=   496995.1
Qu     122837 E=     -394.9803843908 steps=  298 RMS= 0.97836E-03 Markov E=    -398.8286004     t=   496995.9
Qu     122838 E=     -388.4199842097 steps=  772 RMS= 0.94587E-03 Markov E=    -398.8286004     t=   496999.1
Qu     122839 E=     -398.8286037462 steps=  486 RMS= 0.98822E-03 Markov E=    -398.8286004     t=   497000.7
Qu     122840 E=     -383.1214673777 steps=  770 RMS= 0.99607E-03 Markov E=    -398.8286037     t=   497003.8
Qu     122841 E=     -398.8286062856 steps=  513 RMS= 0.64042E-03 Markov E=    -398.8286037     t=   497005.6
Qu     122842 E=     -398.8285343080 steps=  398 RMS= 0.94805E-03 Markov E=    -398.8286063     t=   497006.8
Qu     122843 E=     -398.8285779342 steps=  426 RMS= 0.77705E-03 Markov E=    -398.8285343     t=   497008.2
Qu     122844 E=     -397.0851656619 steps=  480 RMS= 0.84744E-03 Markov E=    -398.8285779     t=   497009.8
Qu     122845 E=     -391.0907803890 steps=  753 RMS= 0.86751E-03 Markov E=    -397.0851657     t=   497012.8
Qu     122846 E=     -391.9256170243 steps=  401 RMS= 0.97800E-03 Markov E=    -397.0851657     t=   497014.1
Qu     122847 E=     2935.3350112900 steps=  519 RMS= 0.91413E-03 Markov E=    -397.0851657     t=   497015.9
Qu     122848 E=     -387.1086528002 steps=  953 RMS= 0.59642E-03 Markov E=    -397.0851657     t=   497020.1
Qu     122849 E=     -379.7617323185 steps=  569 RMS= 0.91567E-03 Markov E=    -397.0851657     t=   497022.1
Qu     122850 E=     -396.2367018547 steps=  525 RMS= 0.99569E-03 Markov E=    -397.0851657     t=   497024.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     122851 E=     -396.2366976611 steps=  435 RMS= 0.81391E-03 Markov E=    -396.2367019     t=   497025.4
Qu     122852 E=     -396.7822406635 steps=  700 RMS= 0.97755E-03 Markov E=    -396.2366977     t=   497028.2
Qu     122853 E=     -394.2386386436 steps=  484 RMS= 0.88790E-03 Markov E=    -396.7822407     t=   497029.9
Qu     122854 E=     -386.0968789173 steps=  644 RMS= 0.88699E-03 Markov E=    -396.7822407     t=   497032.3
Qu     122855 E=     -392.9502493889 steps=  735 RMS= 0.87207E-03 Markov E=    -396.7822407     t=   497035.3
Qu     122856 E=     -383.1563378360 steps=  662 RMS= 0.85063E-03 Markov E=    -392.9502494     t=   497037.9
Qu     122857 E=     -392.8058546561 steps=  545 RMS= 0.88836E-03 Markov E=    -392.9502494     t=   497039.8
Qu     122858 E=     -387.6603913756 steps=  699 RMS= 0.67009E-03 Markov E=    -392.8058547     t=   497042.6
Qu     122859 E=     -392.9502633267 steps=  682 RMS= 0.69750E-03 Markov E=    -392.8058547     t=   497045.3
Qu     122860 E=     -393.4084857946 steps=  667 RMS= 0.89785E-03 Markov E=    -392.9502633     t=   497047.9
Qu     122861 E=     -383.9473371507 steps=  605 RMS= 0.88131E-03 Markov E=    -393.4084858     t=   497050.2
Qu     122862 E=     -391.1229754053 steps=  438 RMS= 0.91466E-03 Markov E=    -393.4084858     t=   497051.6
Qu     122863 E=     -393.3978916149 steps=  344 RMS= 0.96249E-03 Markov E=    -393.4084858     t=   497052.6
Qu     122864 E=     1673.2643415728 steps= 1043 RMS= 0.94763E-03 Markov E=    -393.3978916     t=   497057.3
Qu     122865 E=     -397.7728120847 steps=  466 RMS= 0.84986E-03 Markov E=    -393.3978916     t=   497058.8
Qu     122866 E=     -395.9963094384 steps=  874 RMS= 0.83792E-03 Markov E=    -397.7728121     t=   497062.4
Qu     122867 E=     -388.2374567332 steps=  838 RMS= 0.90239E-03 Markov E=    -397.7728121     t=   497066.0
Qu     122868 E=     -386.5280661042 steps=  693 RMS= 0.95584E-03 Markov E=    -397.7728121     t=   497068.8
Qu     122869 E=     -395.0292169000 steps=  395 RMS= 0.93104E-03 Markov E=    -397.7728121     t=   497070.0
Qu     122870 E=     -397.7730819263 steps=  539 RMS= 0.80443E-03 Markov E=    -397.7728121     t=   497071.9
Qu     122871 E=     -397.7728145390 steps=  396 RMS= 0.95793E-03 Markov E=    -397.7730819     t=   497073.1
Qu     122872 E=     -395.8222551334 steps=  391 RMS= 0.90261E-03 Markov E=    -397.7728145     t=   497074.3
Qu     122873 E=     -393.3978808716 steps=  517 RMS= 0.86985E-03 Markov E=    -397.7728145     t=   497076.1
Qu     122874 E=     -391.7583962282 steps=  513 RMS= 0.90768E-03 Markov E=    -397.7728145     t=   497077.9
Qu     122875 E=     -397.7728081596 steps=  624 RMS= 0.97351E-03 Markov E=    -397.7728145     t=   497080.3
WARNING - Quench  122876  did not converge
Qu     122876 E=  1338469.4246506980 steps=10000 RMS=  1.7927     Markov E=    -397.7728082     t=   497134.7
Qu     122877 E=     -397.7728137073 steps=  676 RMS= 0.75465E-03 Markov E=    -397.7728082     t=   497137.4
Qu     122878 E=     -391.5337661832 steps=  453 RMS= 0.96843E-03 Markov E=    -397.7728137     t=   497138.9
Qu     122879 E=     -396.7823252037 steps=  536 RMS= 0.92778E-03 Markov E=    -397.7728137     t=   497140.9
Qu     122880 E=     -397.7727906302 steps=  307 RMS= 0.97483E-03 Markov E=    -397.7728137     t=   497141.7
Qu     122881 E=     -385.4564333715 steps=  737 RMS= 0.91887E-03 Markov E=    -397.7727906     t=   497144.6
Qu     122882 E=     -391.4802385087 steps=  815 RMS= 0.89413E-03 Markov E=    -397.7727906     t=   497147.9
Qu     122883 E=     -393.5723547290 steps=  646 RMS= 0.99669E-03 Markov E=    -397.7727906     t=   497150.4
Qu     122884 E=     -397.5875925481 steps=  365 RMS= 0.93729E-03 Markov E=    -397.7727906     t=   497151.4
Qu     122885 E=     -397.5875659385 steps=  313 RMS= 0.82660E-03 Markov E=    -397.5875925     t=   497152.3
Qu     122886 E=     -389.1296935216 steps=  818 RMS= 0.64236E-03 Markov E=    -397.5875659     t=   497155.7
Qu     122887 E=     -397.5876079729 steps=  510 RMS= 0.99562E-03 Markov E=    -397.5875659     t=   497157.5
Qu     122888 E=     -397.5876168260 steps=  463 RMS= 0.81816E-03 Markov E=    -397.5876080     t=   497159.1
Qu     122889 E=     -398.8285824398 steps=  570 RMS= 0.73176E-03 Markov E=    -397.5876168     t=   497161.1
Qu     122890 E=     -398.2297004164 steps=  603 RMS= 0.89384E-03 Markov E=    -398.8285824     t=   497163.4
Qu     122891 E=     -398.8285970643 steps=  457 RMS= 0.73714E-03 Markov E=    -398.2297004     t=   497164.8
Qu     122892 E=     -388.9028386317 steps=  607 RMS= 0.76759E-03 Markov E=    -398.8285971     t=   497167.0
Qu     122893 E=     -384.7837085220 steps=  980 RMS= 0.85746E-03 Markov E=    -398.8285971     t=   497171.1
Qu     122894 E=     -392.5105626277 steps=  682 RMS= 0.87351E-03 Markov E=    -398.8285971     t=   497173.7
Qu     122895 E=     -398.8293422417 steps=  404 RMS= 0.94034E-03 Markov E=    -398.8285971     t=   497175.0
Qu     122896 E=     -398.8285898244 steps=  390 RMS= 0.88573E-03 Markov E=    -398.8293422     t=   497176.1
Qu     122897 E=     -387.8594851251 steps= 1311 RMS= 0.84607E-03 Markov E=    -398.8285898     t=   497182.0
Qu     122898 E=     -394.9804039983 steps=  377 RMS= 0.78457E-03 Markov E=    -398.8285898     t=   497183.1
Qu     122899 E=     -398.8285884239 steps=  355 RMS= 0.90206E-03 Markov E=    -398.8285898     t=   497184.1
Qu     122900 E=     -396.0290640140 steps=  469 RMS= 0.84034E-03 Markov E=    -398.8285884     t=   497185.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     122901 E=     -394.5619121963 steps=  409 RMS= 0.92439E-03 Markov E=    -398.8285884     t=   497186.9
Qu     122902 E=     -388.2488434516 steps=  484 RMS= 0.92071E-03 Markov E=    -394.5619122     t=   497188.5
Qu     122903 E=     -389.1737333612 steps=  607 RMS= 0.75290E-03 Markov E=    -394.5619122     t=   497190.7
Qu     122904 E=     -394.5618457553 steps=  337 RMS= 0.97223E-03 Markov E=    -394.5619122     t=   497191.7
Qu     122905 E=     -389.4866267115 steps=  564 RMS= 0.93919E-03 Markov E=    -394.5618458     t=   497193.7
Qu     122906 E=     -383.2961302100 steps=  603 RMS= 0.98170E-03 Markov E=    -394.5618458     t=   497196.0
Qu     122907 E=   414320.0367920154 steps= 6670 RMS= 0.94080E-03 Markov E=    -394.5618458     t=   497232.3
Qu     122908 E=     -394.5619107866 steps=  599 RMS= 0.83409E-03 Markov E=    -394.5618458     t=   497234.6
Qu     122909 E=   404314.2058806723 steps= 6925 RMS= 0.87754E-03 Markov E=    -394.5619108     t=   497273.0
Qu     122910 E=     -385.6941646034 steps=  718 RMS= 0.87625E-03 Markov E=    -394.5619108     t=   497275.9
Qu     122911 E=     -392.4861992186 steps=  438 RMS= 0.93952E-03 Markov E=    -394.5619108     t=   497277.2
Qu     122912 E=     -396.3937451607 steps=  502 RMS= 0.82681E-03 Markov E=    -394.5619108     t=   497278.9
Qu     122913 E=     -397.8945297652 steps=  790 RMS= 0.73883E-03 Markov E=    -396.3937452     t=   497282.0
Qu     122914 E=     -398.8286062582 steps=  378 RMS= 0.78037E-03 Markov E=    -397.8945298     t=   497283.1
Qu     122915 E=     -398.8299121691 steps=  609 RMS= 0.98768E-03 Markov E=    -398.8286063     t=   497285.4
Qu     122916 E=     -398.8285933965 steps=  370 RMS= 0.94475E-03 Markov E=    -398.8299122     t=   497286.5
Qu     122917 E=     -398.8285919539 steps=  374 RMS= 0.89349E-03 Markov E=    -398.8285934     t=   497287.6
Qu     122918 E=     -398.8285744847 steps=  333 RMS= 0.99263E-03 Markov E=    -398.8285920     t=   497288.5
Qu     122919 E=     -388.1215493053 steps=  726 RMS= 0.69832E-03 Markov E=    -398.8285745     t=   497291.4
Qu     122920 E=     -393.3784495897 steps=  513 RMS= 0.73021E-03 Markov E=    -398.8285745     t=   497293.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122921  did not converge
Qu     122921 E=   149715.8992191171 steps= 2874 RMS=  1.7172     Markov E=    -398.8285745     t=   497308.2
Qu     122922 E=     -381.7367026332 steps=  677 RMS= 0.87317E-03 Markov E=    -398.8285745     t=   497310.8
Qu     122923 E=     -392.3055775516 steps=  498 RMS= 0.90447E-03 Markov E=    -398.8285745     t=   497312.5
Qu     122924 E=     -388.2488612977 steps=  584 RMS= 0.99754E-03 Markov E=    -398.8285745     t=   497314.7
Qu     122925 E=     -394.1846701984 steps=  547 RMS= 0.55011E-03 Markov E=    -398.8285745     t=   497316.6
Qu     122926 E=     -398.8285813412 steps=  326 RMS= 0.99443E-03 Markov E=    -398.8285745     t=   497317.5
Qu     122927 E=     -394.0909096997 steps=  450 RMS= 0.87953E-03 Markov E=    -398.8285813     t=   497319.0
Qu     122928 E=     -392.0823256121 steps=  589 RMS= 0.95655E-03 Markov E=    -398.8285813     t=   497321.2
Qu     122929 E=     -394.3412698771 steps=  437 RMS= 0.80299E-03 Markov E=    -398.8285813     t=   497322.5
Qu     122930 E=     -398.2298176949 steps=  415 RMS= 0.84797E-03 Markov E=    -398.8285813     t=   497323.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  122931  did not converge
Qu     122931 E=   996053.7789793609 steps= 9915 RMS= 0.21348E-01 Markov E=    -398.2298177     t=   497379.0
Qu     122932 E=     -395.2257449017 steps=  428 RMS= 0.77913E-03 Markov E=    -398.2298177     t=   497380.3
Qu     122933 E=     -389.0808354970 steps= 1405 RMS= 0.73959E-03 Markov E=    -395.2257449     t=   497386.9
Qu     122934 E=     -395.2248576452 steps=  596 RMS= 0.98959E-03 Markov E=    -395.2257449     t=   497389.2
Qu     122935 E=     -386.8795452451 steps=  951 RMS= 0.90218E-03 Markov E=    -395.2248576     t=   497393.3
Qu     122936 E=     -392.3003873764 steps=  454 RMS= 0.91470E-03 Markov E=    -395.2248576     t=   497394.8
Qu     122937 E=     -384.7164463167 steps=  744 RMS= 0.97646E-03 Markov E=    -395.2248576     t=   497397.7
Qu     122938 E=     -379.3442231523 steps=  752 RMS= 0.88593E-03 Markov E=    -395.2248576     t=   497400.8
Qu     122939 E=     -395.2257475443 steps=  380 RMS= 0.94113E-03 Markov E=    -395.2248576     t=   497401.9
Qu     122940 E=     -395.2257011271 steps=  357 RMS= 0.97862E-03 Markov E=    -395.2257475     t=   497402.9
Qu     122941 E=     -395.9129832083 steps=  399 RMS= 0.99802E-03 Markov E=    -395.2257011     t=   497404.1
Qu     122942 E=     -398.0816341167 steps=  665 RMS= 0.80803E-03 Markov E=    -395.9129832     t=   497406.7
Qu     122943 E=     -390.6967489165 steps=  478 RMS= 0.83612E-03 Markov E=    -398.0816341     t=   497408.3
Qu     122944 E=     -398.0816333815 steps=  383 RMS= 0.88569E-03 Markov E=    -398.0816341     t=   497409.4
Qu     122945 E=     -395.8898909006 steps=  515 RMS= 0.90535E-03 Markov E=    -398.0816334     t=   497411.2
Qu     122946 E=     -398.0816362041 steps=  372 RMS= 0.94135E-03 Markov E=    -398.0816334     t=   497412.3
Qu     122947 E=     -388.2025384913 steps=  588 RMS= 0.94613E-03 Markov E=    -398.0816362     t=   497414.5
Qu     122948 E=     -398.0849647683 steps=  463 RMS= 0.94631E-03 Markov E=    -398.0816362     t=   497416.0
Qu     122949 E=     -390.2401601053 steps=  772 RMS= 0.59345E-03 Markov E=    -398.0849648     t=   497419.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     122950 E=     -384.0207300685 steps=  729 RMS= 0.80408E-03 Markov E=    -398.0849648     t=   497422.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     122951 E=     -390.7938840336 steps=  482 RMS= 0.92859E-03 Markov E=    -398.0849648     t=   497424.1
Qu     122952 E=     -398.3910139433 steps=  458 RMS= 0.98730E-03 Markov E=    -398.0849648     t=   497425.6
Qu     122953 E=     3275.1262006685 steps= 1073 RMS= 0.95541E-03 Markov E=    -398.3910139     t=   497430.3
Qu     122954 E=     -376.0129361320 steps=  750 RMS= 0.84905E-03 Markov E=    -398.3910139     t=   497433.4
Qu     122955 E=     -386.8189572225 steps=  676 RMS= 0.82833E-03 Markov E=    -398.3910139     t=   497436.0
Qu     122956 E=     -392.3098077852 steps=  639 RMS= 0.97610E-03 Markov E=    -398.3910139     t=   497438.4
Qu     122957 E=     -397.7275604687 steps=  689 RMS= 0.75721E-03 Markov E=    -398.3910139     t=   497441.1
Qu     122958 E=     -398.3910227788 steps=  462 RMS= 0.89367E-03 Markov E=    -398.3910139     t=   497442.6
Qu     122959 E=     -393.1335450803 steps=  917 RMS= 0.80997E-03 Markov E=    -398.3910228     t=   497446.5
Qu     122960 E=     -391.9284347261 steps=  869 RMS= 0.94445E-03 Markov E=    -398.3910228     t=   497450.2
Qu     122961 E=     -381.8090008260 steps=  466 RMS= 0.95961E-03 Markov E=    -398.3910228     t=   497451.7
Qu     122962 E=     -395.9914749107 steps=  459 RMS= 0.83798E-03 Markov E=    -398.3910228     t=   497453.2
Qu     122963 E=     -375.5445575646 steps=  768 RMS= 0.91685E-03 Markov E=    -398.3910228     t=   497456.3
Qu     122964 E=     -398.3846487070 steps=  626 RMS= 0.88362E-03 Markov E=    -398.3910228     t=   497458.7
Qu     122965 E=     -397.1568850787 steps=  574 RMS= 0.89442E-03 Markov E=    -398.3846487     t=   497460.9
Qu     122966 E=     -398.3910113594 steps=  336 RMS= 0.81346E-03 Markov E=    -398.3846487     t=   497461.8
WARNING - Quench  122967  did not converge
Qu     122967 E=  1338457.6296609370 steps=10000 RMS=  1.3711     Markov E=    -398.3910114     t=   497516.5
Qu     122968 E=     -385.2017164066 steps=  745 RMS= 0.90036E-03 Markov E=    -398.3910114     t=   497519.5
Qu     122969 E=     -381.0805400960 steps=  735 RMS= 0.81991E-03 Markov E=    -398.3910114     t=   497522.4
Qu     122970 E=     -381.9907610409 steps=  611 RMS= 0.72086E-03 Markov E=    -398.3910114     t=   497524.7
Qu     122971 E=     -392.7797990490 steps=  754 RMS= 0.98651E-03 Markov E=    -398.3910114     t=   497527.8
Qu     122972 E=     -398.3910225574 steps=  434 RMS= 0.93191E-03 Markov E=    -398.3910114     t=   497529.1
Qu     122973 E=     -392.9919791652 steps=  647 RMS= 0.83832E-03 Markov E=    -398.3910226     t=   497531.6
Qu     122974 E=     -397.1568986012 steps=  409 RMS= 0.75741E-03 Markov E=    -398.3910226     t=   497532.9
Qu     122975 E=     -392.9919656972 steps=  560 RMS= 0.95890E-03 Markov E=    -397.1568986     t=   497534.9
Qu     122976 E=     -397.1785714780 steps=  444 RMS= 0.99700E-03 Markov E=    -397.1568986     t=   497536.3
Qu     122977 E=     -378.9648133233 steps=  701 RMS= 0.87340E-03 Markov E=    -397.1785715     t=   497539.1
Qu     122978 E=     -393.3675210047 steps= 1224 RMS= 0.97546E-03 Markov E=    -397.1785715     t=   497544.8
Qu     122979 E=     -397.2446161392 steps=  375 RMS= 0.80662E-03 Markov E=    -397.1785715     t=   497545.9
Qu     122980 E=     -393.0969970074 steps=  746 RMS= 0.84643E-03 Markov E=    -397.2446161     t=   497549.0
Qu     122981 E=     -386.0486556191 steps=  877 RMS= 0.99452E-03 Markov E=    -393.0969970     t=   497552.7
Qu     122982 E=     -384.1593799698 steps=  959 RMS= 0.86277E-03 Markov E=    -393.0969970     t=   497556.9
Qu     122983 E=     -382.0107859222 steps=  492 RMS= 0.81099E-03 Markov E=    -393.0969970     t=   497558.5
Qu     122984 E=     -391.7880331618 steps=  688 RMS= 0.80080E-03 Markov E=    -393.0969970     t=   497561.3
Qu     122985 E=     -390.0741840957 steps=  611 RMS= 0.90331E-03 Markov E=    -393.0969970     t=   497563.6
Qu     122986 E=     -393.0971026405 steps=  495 RMS= 0.83455E-03 Markov E=    -393.0969970     t=   497565.3
Qu     122987 E=     -386.0487153241 steps=  832 RMS= 0.92229E-03 Markov E=    -393.0971026     t=   497568.8
Qu     122988 E=     -381.1347900264 steps=  863 RMS= 0.90015E-03 Markov E=    -393.0971026     t=   497572.3
Qu     122989 E=     -389.9549895317 steps=  527 RMS= 0.78488E-03 Markov E=    -393.0971026     t=   497574.1
Qu     122990 E=     -377.0177777944 steps=  626 RMS= 0.98909E-03 Markov E=    -393.0971026     t=   497576.5
Qu     122991 E=     -380.6761036608 steps= 1227 RMS= 0.96533E-03 Markov E=    -393.0971026     t=   497581.9
Qu     122992 E=     -391.4382745885 steps=  513 RMS= 0.98110E-03 Markov E=    -393.0971026     t=   497583.6
Qu     122993 E=     -395.8152214335 steps=  882 RMS= 0.93096E-03 Markov E=    -391.4382746     t=   497587.4
Qu     122994 E=     -394.6320035097 steps=  383 RMS= 0.98947E-03 Markov E=    -395.8152214     t=   497588.5
Qu     122995 E=     -390.4893904374 steps=  851 RMS= 0.89918E-03 Markov E=    -395.8152214     t=   497592.1
Qu     122996 E=     -396.2596095731 steps=  339 RMS= 0.99156E-03 Markov E=    -395.8152214     t=   497593.1
Qu     122997 E=     -388.8675594655 steps= 1423 RMS= 0.73887E-03 Markov E=    -396.2596096     t=   497599.8
Qu     122998 E=     -394.9173776384 steps=  445 RMS= 0.86360E-03 Markov E=    -396.2596096     t=   497601.2
Qu     122999 E=     -394.9173375602 steps=  383 RMS= 0.84349E-03 Markov E=    -396.2596096     t=   497602.4
Qu     123000 E=     -382.1207786123 steps=  459 RMS= 0.94363E-03 Markov E=    -394.9173376     t=   497603.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     123001 E=     -381.9674052311 steps=  705 RMS= 0.96239E-03 Markov E=    -394.9173376     t=   497606.8
Qu     123002 E=     -396.2603801782 steps=  684 RMS= 0.96250E-03 Markov E=    -394.9173376     t=   497609.5
Qu     123003 E=     -390.8932516373 steps=  692 RMS= 0.82930E-03 Markov E=    -396.2603802     t=   497612.3
Qu     123004 E=     -395.0085685168 steps=  426 RMS= 0.97203E-03 Markov E=    -396.2603802     t=   497613.7
Qu     123005 E=     -396.2595928919 steps=  498 RMS= 0.86258E-03 Markov E=    -396.2603802     t=   497615.4
Qu     123006 E=     -396.2596035830 steps=  315 RMS= 0.82191E-03 Markov E=    -396.2595929     t=   497616.3
Qu     123007 E=     1569.2623939630 steps=  965 RMS= 0.98412E-03 Markov E=    -396.2596036     t=   497620.6
Qu     123008 E=     -395.3764239372 steps=  777 RMS= 0.94072E-03 Markov E=    -396.2596036     t=   497623.9
Qu     123009 E=     -395.0225993763 steps=  649 RMS= 0.94425E-03 Markov E=    -396.2596036     t=   497626.3
Qu     123010 E=     -390.1928210207 steps=  623 RMS= 0.85237E-03 Markov E=    -395.0225994     t=   497628.7
Qu     123011 E=     -395.1715735090 steps=  582 RMS= 0.97940E-03 Markov E=    -395.0225994     t=   497630.9
Qu     123012 E=     -396.1334688255 steps=  448 RMS= 0.85672E-03 Markov E=    -395.1715735     t=   497632.4
Qu     123013 E=     -390.6885754211 steps=  653 RMS= 0.97989E-03 Markov E=    -396.1334688     t=   497634.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123014  did not converge
Qu     123014 E=     -396.3611566084 steps=  997 RMS= 0.59696     Markov E=    -396.1334688     t=   497639.3
Qu     123015 E=     -391.4434227263 steps=  704 RMS= 0.94787E-03 Markov E=    -396.3611566     t=   497642.2
Qu     123016 E=     -389.5222148471 steps= 1208 RMS= 0.83823E-03 Markov E=    -396.3611566     t=   497647.8
Qu     123017 E=     -386.0603696202 steps=  589 RMS= 0.89043E-03 Markov E=    -389.5222148     t=   497649.9
Qu     123018 E=     -382.0864395935 steps=  579 RMS= 0.63551E-03 Markov E=    -389.5222148     t=   497652.0
Qu     123019 E=     -382.1795424077 steps=  614 RMS= 0.93842E-03 Markov E=    -389.5222148     t=   497654.3
Qu     123020 E=     -389.5218505326 steps=  683 RMS= 0.87460E-03 Markov E=    -389.5222148     t=   497657.0
Qu     123021 E=     -382.0162226289 steps=  633 RMS= 0.91184E-03 Markov E=    -389.5218505     t=   497659.4
Qu     123022 E=     -385.7296664378 steps=  697 RMS= 0.92301E-03 Markov E=    -389.5218505     t=   497662.1
Qu     123023 E=     -386.0644737779 steps=  650 RMS= 0.94682E-03 Markov E=    -389.5218505     t=   497664.5
Qu     123024 E=     -385.5777800215 steps=  730 RMS= 0.68439E-03 Markov E=    -389.5218505     t=   497667.4
Qu     123025 E=     -389.5222282453 steps=  485 RMS= 0.96593E-03 Markov E=    -389.5218505     t=   497669.0
Qu     123026 E=     -382.2018763567 steps=  834 RMS= 0.76782E-03 Markov E=    -389.5222282     t=   497672.4
Qu     123027 E=     -389.5222105986 steps=  442 RMS= 0.97983E-03 Markov E=    -389.5222282     t=   497673.8
Qu     123028 E=     -387.6210748903 steps= 1238 RMS= 0.70562E-03 Markov E=    -389.5222106     t=   497679.6
Qu     123029 E=     -385.5734110121 steps= 1050 RMS= 0.71335E-03 Markov E=    -389.5222106     t=   497684.3
Qu     123030 E=     -381.9491951114 steps=  630 RMS= 0.96388E-03 Markov E=    -389.5222106     t=   497686.7
Qu     123031 E=     -389.7061928257 steps=  760 RMS= 0.78939E-03 Markov E=    -389.5222106     t=   497689.8
Qu     123032 E=     -389.7046721595 steps=  871 RMS= 0.77661E-03 Markov E=    -389.7061928     t=   497693.4
Qu     123033 E=     -387.5416539845 steps=  583 RMS= 0.85879E-03 Markov E=    -389.7046722     t=   497695.5
Qu     123034 E=     -387.5420006017 steps=  632 RMS= 0.88409E-03 Markov E=    -387.5416540     t=   497697.9
Qu     123035 E=     -387.5415034458 steps=  733 RMS= 0.87592E-03 Markov E=    -387.5420006     t=   497700.8
Qu     123036 E=     -389.7045596747 steps=  646 RMS= 0.72333E-03 Markov E=    -387.5415034     t=   497703.3
Qu     123037 E=     -389.7046813170 steps=  602 RMS= 0.88719E-03 Markov E=    -389.7045597     t=   497705.6
Qu     123038 E=     -381.9363203162 steps=  842 RMS= 0.73450E-03 Markov E=    -389.7046813     t=   497709.0
Qu     123039 E=     -386.9858683943 steps=  799 RMS= 0.95449E-03 Markov E=    -389.7046813     t=   497712.1
Qu     123040 E=     -387.5418662128 steps=  519 RMS= 0.79881E-03 Markov E=    -389.7046813     t=   497713.8
Qu     123041 E=     -387.2264756243 steps=  562 RMS= 0.83437E-03 Markov E=    -389.7046813     t=   497715.9
Qu     123042 E=     -389.7047519985 steps=  565 RMS= 0.99878E-03 Markov E=    -389.7046813     t=   497717.9
Qu     123043 E=     -389.7046761746 steps=  626 RMS= 0.81639E-03 Markov E=    -389.7047520     t=   497720.3
Qu     123044 E=     -389.7047234798 steps=  621 RMS= 0.79115E-03 Markov E=    -389.7046762     t=   497722.6
Qu     123045 E=     -387.5414137403 steps=  649 RMS= 0.91325E-03 Markov E=    -389.7047235     t=   497725.0
Qu     123046 E=     -389.7037142004 steps=  672 RMS= 0.78040E-03 Markov E=    -389.7047235     t=   497727.6
Qu     123047 E=     -389.7046906068 steps=  637 RMS= 0.97383E-03 Markov E=    -389.7037142     t=   497730.1
Qu     123048 E=     -383.6965928640 steps=  646 RMS= 0.76860E-03 Markov E=    -389.7046906     t=   497732.6
Qu     123049 E=     -389.7045189405 steps=  452 RMS= 0.92606E-03 Markov E=    -389.7046906     t=   497734.0
Qu     123050 E=     -389.7047313147 steps=  521 RMS= 0.58707E-03 Markov E=    -389.7045189     t=   497735.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     123051 E=     -387.5411477666 steps=  606 RMS= 0.98008E-03 Markov E=    -389.7047313     t=   497738.1
Qu     123052 E=     -389.7047374027 steps=  522 RMS= 0.84147E-03 Markov E=    -389.7047313     t=   497739.9
Qu     123053 E=     -388.1522589819 steps=  647 RMS= 0.98735E-03 Markov E=    -389.7047374     t=   497742.4
Qu     123054 E=     -388.1522004791 steps=  427 RMS= 0.96230E-03 Markov E=    -388.1522590     t=   497743.7
Qu     123055 E=     -384.2848729846 steps=  710 RMS= 0.73010E-03 Markov E=    -388.1522005     t=   497746.4
Qu     123056 E=     -389.8158201082 steps=  819 RMS= 0.75394E-03 Markov E=    -388.1522005     t=   497749.8
Qu     123057 E=     -385.7104993033 steps=  781 RMS= 0.93495E-03 Markov E=    -389.8158201     t=   497752.9
Qu     123058 E=     -382.9611855613 steps=  659 RMS= 0.57377E-03 Markov E=    -389.8158201     t=   497755.4
Qu     123059 E=     -389.6258493479 steps=  501 RMS= 0.86044E-03 Markov E=    -389.8158201     t=   497757.1
Qu     123060 E=     -389.7870033284 steps=  568 RMS= 0.64686E-03 Markov E=    -389.6258493     t=   497759.2
Qu     123061 E=     -388.4856153967 steps=  633 RMS= 0.83017E-03 Markov E=    -389.7870033     t=   497761.6
Qu     123062 E=     -388.4856594853 steps=  484 RMS= 0.68342E-03 Markov E=    -388.4856154     t=   497763.2
Qu     123063 E=     -388.4855418057 steps=  386 RMS= 0.90739E-03 Markov E=    -388.4856595     t=   497764.3
Qu     123064 E=     -382.9366718934 steps=  836 RMS= 0.81510E-03 Markov E=    -388.4855418     t=   497767.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123065  did not converge
Qu     123065 E=   388595.8031923411 steps= 8343 RMS= 0.20987E-02 Markov E=    -388.4855418     t=   497812.9
Qu     123066 E=     -387.1534571813 steps=  767 RMS= 0.94664E-03 Markov E=    -388.4855418     t=   497816.0
Qu     123067 E=     -389.2327858041 steps=  491 RMS= 0.79051E-03 Markov E=    -388.4855418     t=   497817.7
Qu     123068 E=     -383.8513445860 steps=  799 RMS= 0.47354E-03 Markov E=    -389.2327858     t=   497821.0
Qu     123069 E=     -389.7870040347 steps=  484 RMS= 0.96881E-03 Markov E=    -389.2327858     t=   497822.6
Qu     123070 E=     -389.9233378775 steps=  738 RMS= 0.88742E-03 Markov E=    -389.7870040     t=   497825.6
Qu     123071 E=     -387.8274363773 steps=  844 RMS= 0.87108E-03 Markov E=    -389.9233379     t=   497829.1
Qu     123072 E=     -389.7869542882 steps=  432 RMS= 0.94958E-03 Markov E=    -389.9233379     t=   497830.5
Qu     123073 E=     -384.4693462369 steps=  800 RMS= 0.64031E-03 Markov E=    -389.7869543     t=   497833.7
Qu     123074 E=     -389.7869755173 steps=  618 RMS= 0.90253E-03 Markov E=    -389.7869543     t=   497836.1
Qu     123075 E=     -389.7905336964 steps=  677 RMS= 0.99842E-03 Markov E=    -389.7869755     t=   497838.8
Qu     123076 E=     -389.7946775867 steps=  745 RMS= 0.91903E-03 Markov E=    -389.7905337     t=   497841.9
Qu     123077 E=     -389.5237261317 steps=  466 RMS= 0.67120E-03 Markov E=    -389.7946776     t=   497843.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123078  did not converge
Qu     123078 E=     -389.7952209870 steps=  991 RMS= 0.49460E-02 Markov E=    -389.7946776     t=   497848.0
Qu     123079 E=     -389.1317800261 steps=  666 RMS= 0.87686E-03 Markov E=    -389.7952210     t=   497850.6
Qu     123080 E=     -388.0513891505 steps=  816 RMS= 0.85320E-03 Markov E=    -389.7952210     t=   497853.9
WARNING - Quench  123081  did not converge
Qu     123081 E=   403897.1920496087 steps=10000 RMS= 0.96330E-01 Markov E=    -389.7952210     t=   497908.0
Qu     123082 E=     -390.1170157456 steps=  662 RMS= 0.90563E-03 Markov E=    -389.7952210     t=   497910.6
Qu     123083 E=     -382.9097239424 steps=  646 RMS= 0.95046E-03 Markov E=    -390.1170157     t=   497913.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123084  did not converge
Qu     123084 E=     -389.7888449548 steps=  988 RMS= 0.66776E-02 Markov E=    -390.1170157     t=   497917.4
Qu     123085 E=     -388.4856380917 steps=  540 RMS= 0.91676E-03 Markov E=    -389.7888450     t=   497919.3
Qu     123086 E=     -387.7759270153 steps=  657 RMS= 0.88732E-03 Markov E=    -388.4856381     t=   497921.8
Qu     123087 E=     -390.4173504577 steps= 1113 RMS= 0.90621E-03 Markov E=    -387.7759270     t=   497926.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123088  did not converge
Qu     123088 E=     -384.9930074332 steps=  968 RMS= 0.17257E-01 Markov E=    -390.4173505     t=   497931.2
Qu     123089 E=     -391.5550851261 steps=  980 RMS= 0.66417E-03 Markov E=    -390.4173505     t=   497935.5
Qu     123090 E=     -394.2696345642 steps=  654 RMS= 0.93264E-03 Markov E=    -391.5550851     t=   497938.0
Qu     123091 E=     -391.5811040800 steps=  816 RMS= 0.91706E-03 Markov E=    -394.2696346     t=   497941.3
Qu     123092 E=     -394.6060334144 steps=  719 RMS= 0.94987E-03 Markov E=    -394.2696346     t=   497944.2
Qu     123093 E=     -392.2140455804 steps=  579 RMS= 0.88595E-03 Markov E=    -394.6060334     t=   497946.3
Qu     123094 E=     -392.2208562948 steps=  645 RMS= 0.90491E-03 Markov E=    -394.6060334     t=   497948.8
Qu     123095 E=     -392.2140271081 steps=  505 RMS= 0.97394E-03 Markov E=    -394.6060334     t=   497950.5
Qu     123096 E=     -391.9139944516 steps=  814 RMS= 0.82011E-03 Markov E=    -394.6060334     t=   497953.8
Qu     123097 E=     -391.9139978300 steps=  790 RMS= 0.86432E-03 Markov E=    -391.9139945     t=   497956.9
Qu     123098 E=     -392.4112036150 steps=  544 RMS= 0.95719E-03 Markov E=    -391.9139978     t=   497958.8
Qu     123099 E=     -388.0801750925 steps=  760 RMS= 0.99494E-03 Markov E=    -392.4112036     t=   497961.9
Qu     123100 E=     -392.4112049025 steps=  512 RMS= 0.89556E-03 Markov E=    -392.4112036     t=   497963.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     123101 E=     -392.9539294308 steps=  856 RMS= 0.39642E-03 Markov E=    -392.4112049     t=   497967.2
Qu     123102 E=     -392.6639320822 steps=  501 RMS= 0.83018E-03 Markov E=    -392.9539294     t=   497968.9
Qu     123103 E=     -383.4367091541 steps=  910 RMS= 0.85965E-03 Markov E=    -392.6639321     t=   497972.8
WARNING - Quench  123104  did not converge
Qu     123104 E=   988838.5138265605 steps=10000 RMS=  4.4533     Markov E=    -392.6639321     t=   498027.1
Qu     123105 E=     -392.6639194028 steps=  645 RMS= 0.83524E-03 Markov E=    -392.6639321     t=   498029.6
Qu     123106 E=     -388.9461850681 steps=  874 RMS= 0.62715E-03 Markov E=    -392.6639194     t=   498033.3
Qu     123107 E=     -387.1106943421 steps=  769 RMS= 0.84059E-03 Markov E=    -388.9461851     t=   498036.3
Qu     123108 E=     -389.1068359696 steps=  735 RMS= 0.97594E-03 Markov E=    -388.9461851     t=   498039.2
Qu     123109 E=     -388.2164367671 steps=  877 RMS= 0.70371E-03 Markov E=    -389.1068360     t=   498042.9
Qu     123110 E=     -388.3848437011 steps=  739 RMS= 0.89457E-03 Markov E=    -388.2164368     t=   498045.9
Qu     123111 E=     -389.7985692211 steps=  716 RMS= 0.91474E-03 Markov E=    -388.3848437     t=   498048.7
Qu     123112 E=     -392.9980240155 steps=  595 RMS= 0.77812E-03 Markov E=    -389.7985692     t=   498051.0
Qu     123113 E=     -394.8870310943 steps=  460 RMS= 0.83871E-03 Markov E=    -392.9980240     t=   498052.4
Qu     123114 E=     -389.9120279720 steps=  688 RMS= 0.46158E-03 Markov E=    -394.8870311     t=   498055.2
Qu     123115 E=     -397.2049522863 steps=  560 RMS= 0.95429E-03 Markov E=    -394.8870311     t=   498057.2
Qu     123116 E=     -397.2050452457 steps=  471 RMS= 0.95668E-03 Markov E=    -397.2049523     t=   498058.7
Qu     123117 E=     -382.5709273286 steps=  529 RMS= 0.76495E-03 Markov E=    -397.2050452     t=   498060.6
Qu     123118 E=     -375.7734459006 steps=  754 RMS= 0.86211E-03 Markov E=    -397.2050452     t=   498063.6
Qu     123119 E=     -395.0245521848 steps=  789 RMS= 0.94130E-03 Markov E=    -397.2050452     t=   498066.9
Qu     123120 E=     -391.6502791556 steps=  551 RMS= 0.99196E-03 Markov E=    -397.2050452     t=   498069.0
Qu     123121 E=     -391.9142640419 steps=  801 RMS= 0.74389E-03 Markov E=    -397.2050452     t=   498072.3
Qu     123122 E=     -397.2322955132 steps=  656 RMS= 0.90819E-03 Markov E=    -397.2050452     t=   498074.8
Qu     123123 E=     -382.2160318953 steps=  715 RMS= 0.97639E-03 Markov E=    -397.2322955     t=   498077.7
Qu     123124 E=     -397.2050327114 steps=  910 RMS= 0.96380E-03 Markov E=    -397.2322955     t=   498081.7
Qu     123125 E=     -390.3052577226 steps=  571 RMS= 0.70577E-03 Markov E=    -397.2050327     t=   498083.8
Qu     123126 E=     -396.6921223323 steps=  412 RMS= 0.85616E-03 Markov E=    -397.2050327     t=   498085.1
Qu     123127 E=     -395.0242513068 steps=  498 RMS= 0.96370E-03 Markov E=    -396.6921223     t=   498086.8
WARNING - Quench  123128  did not converge
Qu     123128 E=   988861.2855509990 steps=10000 RMS=  3.1629     Markov E=    -395.0242513     t=   498141.3
Qu     123129 E=     -395.0243007095 steps=  607 RMS= 0.95734E-03 Markov E=    -395.0242513     t=   498143.6
Qu     123130 E=     -394.2873603431 steps=  934 RMS= 0.76417E-03 Markov E=    -395.0243007     t=   498147.6
Qu     123131 E=     -394.1514186279 steps=  671 RMS= 0.77315E-03 Markov E=    -395.0243007     t=   498150.2
Qu     123132 E=     -394.7345154200 steps=  858 RMS= 0.75179E-03 Markov E=    -394.1514186     t=   498153.8
Qu     123133 E=     -387.8137766312 steps=  837 RMS= 0.75498E-03 Markov E=    -394.7345154     t=   498157.2
Qu     123134 E=     -394.2929383519 steps=  799 RMS= 0.74540E-03 Markov E=    -394.7345154     t=   498160.5
Qu     123135 E=     -389.9120015549 steps=  669 RMS= 0.62889E-03 Markov E=    -394.2929384     t=   498163.1
Qu     123136 E=     -384.1813280588 steps=  939 RMS= 0.81711E-03 Markov E=    -394.2929384     t=   498167.1
Qu     123137 E=     -397.2050477763 steps=  614 RMS= 0.73376E-03 Markov E=    -394.2929384     t=   498169.4
Qu     123138 E=     -395.0327629250 steps=  566 RMS= 0.74747E-03 Markov E=    -397.2050478     t=   498171.4
Qu     123139 E=     -394.3681694365 steps=  671 RMS= 0.82693E-03 Markov E=    -397.2050478     t=   498174.0
Qu     123140 E=     -383.3271823114 steps=  438 RMS= 0.99471E-03 Markov E=    -397.2050478     t=   498175.4
Qu     123141 E=     -394.2045407263 steps=  418 RMS= 0.92857E-03 Markov E=    -397.2050478     t=   498176.6
Qu     123142 E=     -392.5273549828 steps=  667 RMS= 0.98311E-03 Markov E=    -397.2050478     t=   498179.2
Qu     123143 E=     -395.3174179727 steps=  649 RMS= 0.88782E-03 Markov E=    -397.2050478     t=   498181.8
Qu     123144 E=     -391.1145308684 steps=  496 RMS= 0.99183E-03 Markov E=    -397.2050478     t=   498183.4
Qu     123145 E=     -387.2088816106 steps=  817 RMS= 0.86844E-03 Markov E=    -397.2050478     t=   498186.6
Qu     123146 E=     -382.5707476223 steps=  759 RMS= 0.77320E-03 Markov E=    -397.2050478     t=   498189.6
Qu     123147 E=     -391.6503099983 steps=  470 RMS= 0.68907E-03 Markov E=    -397.2050478     t=   498191.1
Qu     123148 E=     -387.2706451988 steps=  833 RMS= 0.74921E-03 Markov E=    -397.2050478     t=   498194.6
Qu     123149 E=     -393.3201604570 steps=  441 RMS= 0.71586E-03 Markov E=    -397.2050478     t=   498196.0
Qu     123150 E=     -397.2050239383 steps=  424 RMS= 0.97093E-03 Markov E=    -397.2050478     t=   498197.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     123151 E=     -397.2050158803 steps=  420 RMS= 0.96857E-03 Markov E=    -397.2050239     t=   498198.6
Qu     123152 E=     -386.1893912164 steps=  578 RMS= 0.94980E-03 Markov E=    -397.2050159     t=   498200.7
Qu     123153 E=     -394.2411086357 steps=  728 RMS= 0.85215E-03 Markov E=    -397.2050159     t=   498203.6
Qu     123154 E=     -394.8939591477 steps=  420 RMS= 0.95075E-03 Markov E=    -394.2411086     t=   498204.9
Qu     123155 E=     -392.4764104127 steps=  445 RMS= 0.99032E-03 Markov E=    -394.8939591     t=   498206.3
Qu     123156 E=     -388.6801555194 steps=  770 RMS= 0.91162E-03 Markov E=    -392.4764104     t=   498209.4
Qu     123157 E=     -394.8939650113 steps=  550 RMS= 0.94311E-03 Markov E=    -392.4764104     t=   498211.4
Qu     123158 E=     -380.0782216502 steps=  730 RMS= 0.88702E-03 Markov E=    -394.8939650     t=   498214.2
Qu     123159 E=     -391.9834099377 steps=  688 RMS= 0.98323E-03 Markov E=    -394.8939650     t=   498216.8
Qu     123160 E=     -388.7043041642 steps=  574 RMS= 0.81186E-03 Markov E=    -394.8939650     t=   498218.9
Qu     123161 E=     -384.5070486016 steps=  587 RMS= 0.85025E-03 Markov E=    -394.8939650     t=   498221.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123162  did not converge
Qu     123162 E=  1007822.0161114070 steps= 7922 RMS= 0.39958E-02 Markov E=    -394.8939650     t=   498265.1
Qu     123163 E=     -388.9871972175 steps=  741 RMS= 0.70782E-03 Markov E=    -394.8939650     t=   498268.1
WARNING - Quench  123164  did not converge
Qu     123164 E=  1018937.8953496510 steps=10000 RMS= 0.62802     Markov E=    -394.8939650     t=   498322.8
Qu     123165 E=     -394.6896699193 steps=  459 RMS= 0.97306E-03 Markov E=    -394.8939650     t=   498324.2
Qu     123166 E=     -394.8939646137 steps=  665 RMS= 0.73758E-03 Markov E=    -394.8939650     t=   498326.8
Qu     123167 E=     -394.2411530437 steps=  863 RMS= 0.80061E-03 Markov E=    -394.8939646     t=   498330.5
Qu     123168 E=     -387.6672962630 steps=  653 RMS= 0.99807E-03 Markov E=    -394.2411530     t=   498333.0
Qu     123169 E=     -389.8005131314 steps=  754 RMS= 0.99729E-03 Markov E=    -394.2411530     t=   498336.1
Qu     123170 E=     -387.3037830716 steps=  327 RMS= 0.97880E-03 Markov E=    -394.2411530     t=   498337.0
Qu     123171 E=     -394.8939644569 steps=  403 RMS= 0.82511E-03 Markov E=    -394.2411530     t=   498338.2
Qu     123172 E=     -385.4911955595 steps=  548 RMS= 0.77818E-03 Markov E=    -394.8939645     t=   498340.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123173  did not converge
Qu     123173 E=   969206.9180098703 steps= 9144 RMS= 0.13238E-01 Markov E=    -394.8939645     t=   498390.3
Qu     123174 E=     -392.2570890914 steps=  619 RMS= 0.88385E-03 Markov E=    -394.8939645     t=   498392.6
Qu     123175 E=     -397.2050202281 steps=  489 RMS= 0.83594E-03 Markov E=    -394.8939645     t=   498394.3
Qu     123176 E=     -389.8026602086 steps=  643 RMS= 0.70948E-03 Markov E=    -397.2050202     t=   498396.8
Qu     123177 E=     -387.7792941305 steps=  615 RMS= 0.83729E-03 Markov E=    -397.2050202     t=   498399.0
Qu     123178 E=     -389.8048837407 steps=  596 RMS= 0.57511E-03 Markov E=    -397.2050202     t=   498401.2
Qu     123179 E=     -397.2050037290 steps=  513 RMS= 0.97279E-03 Markov E=    -397.2050202     t=   498402.9
Qu     123180 E=     -394.3680967833 steps=  823 RMS= 0.89114E-03 Markov E=    -397.2050037     t=   498406.4
Qu     123181 E=     -380.1562304358 steps=  493 RMS= 0.68864E-03 Markov E=    -397.2050037     t=   498408.0
Qu     123182 E=     -384.1841702487 steps=  690 RMS= 0.90694E-03 Markov E=    -397.2050037     t=   498410.6
Qu     123183 E=     -394.2929228458 steps=  567 RMS= 0.90369E-03 Markov E=    -397.2050037     t=   498412.7
Qu     123184 E=     -379.7517417668 steps=  834 RMS= 0.99382E-03 Markov E=    -397.2050037     t=   498416.0
Qu     123185 E=     -387.6671387208 steps=  680 RMS= 0.76276E-03 Markov E=    -397.2050037     t=   498418.6
Qu     123186 E=     -379.8394882182 steps=  532 RMS= 0.86273E-03 Markov E=    -397.2050037     t=   498420.5
Qu     123187 E=     -397.2050384195 steps=  510 RMS= 0.94223E-03 Markov E=    -397.2050037     t=   498422.3
Qu     123188 E=     -397.2050123443 steps=  386 RMS= 0.96845E-03 Markov E=    -397.2050384     t=   498423.4
Qu     123189 E=     -388.9778438690 steps=  706 RMS= 0.94287E-03 Markov E=    -397.2050123     t=   498426.2
Qu     123190 E=     -397.1658252505 steps=  571 RMS= 0.99253E-03 Markov E=    -397.2050123     t=   498428.3
Qu     123191 E=     -389.9119009290 steps=  697 RMS= 0.62305E-03 Markov E=    -397.1658253     t=   498431.0
Qu     123192 E=     -389.7720113744 steps=  692 RMS= 0.74934E-03 Markov E=    -397.1658253     t=   498433.6
Qu     123193 E=     -391.5087560612 steps=  729 RMS= 0.94637E-03 Markov E=    -397.1658253     t=   498436.5
Qu     123194 E=     -392.5861193280 steps=  610 RMS= 0.68419E-03 Markov E=    -397.1658253     t=   498438.8
Qu     123195 E=     -380.7622658291 steps=  646 RMS= 0.98022E-03 Markov E=    -397.1658253     t=   498441.2
Qu     123196 E=     -388.8642325349 steps=  778 RMS= 0.97007E-03 Markov E=    -397.1658253     t=   498444.4
Qu     123197 E=     -392.2713241916 steps=  645 RMS= 0.84369E-03 Markov E=    -397.1658253     t=   498446.8
Qu     123198 E=     -394.6246065288 steps=  672 RMS= 0.77000E-03 Markov E=    -397.1658253     t=   498449.4
Qu     123199 E=     -395.9447698865 steps=  811 RMS= 0.89980E-03 Markov E=    -397.1658253     t=   498452.7
Qu     123200 E=     -388.6145721094 steps= 1050 RMS= 0.82618E-03 Markov E=    -395.9447699     t=   498457.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     123201 E=     -392.5860832101 steps=  478 RMS= 0.96690E-03 Markov E=    -395.9447699     t=   498458.9
Qu     123202 E=     -392.5861124314 steps=  509 RMS= 0.96487E-03 Markov E=    -395.9447699     t=   498460.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123203  did not converge
Qu     123203 E=     -379.5136642687 steps=  997 RMS= 0.21357E-01 Markov E=    -395.9447699     t=   498465.1
Qu     123204 E=     -397.1658091322 steps=  396 RMS= 0.99608E-03 Markov E=    -395.9447699     t=   498466.3
Qu     123205 E=     -387.9649399856 steps=  691 RMS= 0.80686E-03 Markov E=    -397.1658091     t=   498469.0
Qu     123206 E=     -397.1657949866 steps=  402 RMS= 0.97082E-03 Markov E=    -397.1658091     t=   498470.2
Qu     123207 E=     -391.9386209253 steps=  778 RMS= 0.83729E-03 Markov E=    -397.1657950     t=   498473.4
Qu     123208 E=     -392.5860899131 steps=  763 RMS= 0.98619E-03 Markov E=    -397.1657950     t=   498476.5
WARNING - Quench  123209  did not converge
Qu     123209 E=   970585.8866509894 steps=10000 RMS=  1.0717     Markov E=    -397.1657950     t=   498531.2
Qu     123210 E=     -388.8588857370 steps=  949 RMS= 0.39911E-03 Markov E=    -397.1657950     t=   498535.2
WARNING - Quench  123211  did not converge
Qu     123211 E=   609790.8906209180 steps=10000 RMS=  1.0786     Markov E=    -397.1657950     t=   498590.8
Qu     123212 E=     -397.1658416025 steps=  507 RMS= 0.84639E-03 Markov E=    -397.1657950     t=   498592.6
Qu     123213 E=     -392.4545573007 steps=  457 RMS= 0.96767E-03 Markov E=    -397.1658416     t=   498594.0
Qu     123214 E=     -387.2706781385 steps=  646 RMS= 0.76032E-03 Markov E=    -397.1658416     t=   498596.5
Qu     123215 E=     -392.9249636420 steps=  716 RMS= 0.65023E-03 Markov E=    -397.1658416     t=   498599.4
Qu     123216 E=     -394.4911729866 steps=  657 RMS= 0.89332E-03 Markov E=    -397.1658416     t=   498601.9
Qu     123217 E=     -392.5861286408 steps=  498 RMS= 0.92208E-03 Markov E=    -397.1658416     t=   498603.6
Qu     123218 E=     -380.2141228987 steps=  557 RMS= 0.92659E-03 Markov E=    -397.1658416     t=   498605.6
Qu     123219 E=     -385.8671801301 steps=  473 RMS= 0.81743E-03 Markov E=    -397.1658416     t=   498607.1
Qu     123220 E=     -381.8230013473 steps=  838 RMS= 0.95724E-03 Markov E=    -397.1658416     t=   498610.6
Qu     123221 E=     -380.0602047327 steps=  684 RMS= 0.68463E-03 Markov E=    -397.1658416     t=   498613.3
Qu     123222 E=     -388.2639450371 steps=  729 RMS= 0.89123E-03 Markov E=    -397.1658416     t=   498616.1
Qu     123223 E=   159772.2317306494 steps= 4659 RMS= 0.63628E-03 Markov E=    -397.1658416     t=   498640.9
Qu     123224 E=     -396.3841983250 steps= 1008 RMS= 0.94121E-03 Markov E=    -397.1658416     t=   498645.3
Qu     123225 E=     -390.1746319736 steps=  492 RMS= 0.98646E-03 Markov E=    -396.3841983     t=   498646.9
Qu     123226 E=     -390.7237519744 steps=  955 RMS= 0.84254E-03 Markov E=    -396.3841983     t=   498650.9
Qu     123227 E=     -395.8998906211 steps=  732 RMS= 0.98547E-03 Markov E=    -396.3841983     t=   498653.8
Qu     123228 E=     -390.2011239449 steps=  455 RMS= 0.91235E-03 Markov E=    -395.8998906     t=   498655.3
Qu     123229 E=     -393.3445730486 steps=  436 RMS= 0.97464E-03 Markov E=    -395.8998906     t=   498656.6
Qu     123230 E=     -396.6883695246 steps=  511 RMS= 0.94623E-03 Markov E=    -395.8998906     t=   498658.3
Qu     123231 E=     -393.1768598420 steps=  797 RMS= 0.61931E-03 Markov E=    -396.6883695     t=   498661.5
Qu     123232 E=     -396.2663776249 steps=  913 RMS= 0.80903E-03 Markov E=    -396.6883695     t=   498665.3
Qu     123233 E=     -385.4333677513 steps=  595 RMS= 0.99591E-03 Markov E=    -396.6883695     t=   498667.6
Qu     123234 E=     -388.9006104693 steps=  859 RMS= 0.78657E-03 Markov E=    -396.6883695     t=   498671.1
Qu     123235 E=     -388.2727653032 steps=  712 RMS= 0.97490E-03 Markov E=    -396.6883695     t=   498673.9
WARNING - Quench  123236  did not converge
Qu     123236 E=  1639591.1215667280 steps=10000 RMS= 0.37291     Markov E=    -396.6883695     t=   498728.9
Qu     123237 E=     -390.1746488987 steps=  608 RMS= 0.92083E-03 Markov E=    -396.6883695     t=   498731.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123238  did not converge
Qu     123238 E=   912843.1398816105 steps= 9967 RMS= 0.74078E-02 Markov E=    -396.6883695     t=   498784.7
Qu     123239 E=     -386.8928007411 steps=  688 RMS= 0.96679E-03 Markov E=    -396.6883695     t=   498787.4
Qu     123240 E=     -382.8556718696 steps=  730 RMS= 0.83533E-03 Markov E=    -396.6883695     t=   498790.2
Qu     123241 E=     -393.9083469126 steps=  524 RMS= 0.98482E-03 Markov E=    -396.6883695     t=   498791.9
Qu     123242 E=     -396.6883685522 steps=  485 RMS= 0.87318E-03 Markov E=    -396.6883695     t=   498793.5
Qu     123243 E=     -397.6770294323 steps=  969 RMS= 0.75627E-03 Markov E=    -396.6883686     t=   498797.7
Qu     123244 E=     -397.6769997705 steps=  426 RMS= 0.87755E-03 Markov E=    -397.6770294     t=   498799.0
Qu     123245 E=     -388.7599500041 steps=  591 RMS= 0.85147E-03 Markov E=    -397.6769998     t=   498801.2
Qu     123246 E=     -388.0319462813 steps=  615 RMS= 0.99059E-03 Markov E=    -397.6769998     t=   498803.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123247  did not converge
Qu     123247 E=   401929.4612020853 steps= 7555 RMS= 0.24079E-02 Markov E=    -397.6769998     t=   498845.0
Qu     123248 E=   159498.8297281281 steps= 3763 RMS= 0.94893E-03 Markov E=    -397.6769998     t=   498864.9
Qu     123249 E=     -391.3406734171 steps=  494 RMS= 0.95989E-03 Markov E=    -397.6769998     t=   498866.6
Qu     123250 E=     -390.9753952234 steps=  505 RMS= 0.99554E-03 Markov E=    -397.6769998     t=   498868.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     123251 E=     -393.2387949369 steps=  658 RMS= 0.84964E-03 Markov E=    -397.6769998     t=   498870.9
Qu     123252 E=     -393.2387665898 steps=  438 RMS= 0.92743E-03 Markov E=    -397.6769998     t=   498872.3
Qu     123253 E=     -375.5158280074 steps= 1028 RMS= 0.88118E-03 Markov E=    -397.6769998     t=   498876.7
Qu     123254 E=     -395.2695567246 steps=  715 RMS= 0.97468E-03 Markov E=    -397.6769998     t=   498879.6
Qu     123255 E=     3276.7978516945 steps=  933 RMS= 0.81123E-03 Markov E=    -395.2695567     t=   498883.5
Qu     123256 E=     -392.5859046985 steps=  494 RMS= 0.89244E-03 Markov E=    -395.2695567     t=   498885.2
Qu     123257 E=     -392.4270316833 steps=  718 RMS= 0.60861E-03 Markov E=    -395.2695567     t=   498888.1
Qu     123258 E=     -387.1321301358 steps=  840 RMS= 0.75722E-03 Markov E=    -395.2695567     t=   498891.5
Qu     123259 E=     -397.2050468101 steps=  509 RMS= 0.66761E-03 Markov E=    -395.2695567     t=   498893.2
Qu     123260 E=     -390.5239938914 steps=  460 RMS= 0.92249E-03 Markov E=    -397.2050468     t=   498894.7
Qu     123261 E=     -395.0356261873 steps=  933 RMS= 0.73594E-03 Markov E=    -397.2050468     t=   498898.7
Qu     123262 E=     -385.5841806705 steps=  562 RMS= 0.97713E-03 Markov E=    -395.0356262     t=   498900.8
Qu     123263 E=     -383.0910568853 steps=  796 RMS= 0.69374E-03 Markov E=    -395.0356262     t=   498903.9
Qu     123264 E=     -397.6850299448 steps=  509 RMS= 0.91603E-03 Markov E=    -395.0356262     t=   498905.7
Qu     123265 E=     -380.7540888012 steps=  723 RMS= 0.71434E-03 Markov E=    -397.6850299     t=   498908.4
Qu     123266 E=     -395.4252445482 steps=  638 RMS= 0.94292E-03 Markov E=    -397.6850299     t=   498910.9
Qu     123267 E=     -391.7237778702 steps=  562 RMS= 0.91974E-03 Markov E=    -397.6850299     t=   498912.9
Qu     123268 E=     -397.6850057519 steps=  403 RMS= 0.74802E-03 Markov E=    -397.6850299     t=   498914.2
Qu     123269 E=     -388.3136504126 steps=  400 RMS= 0.79112E-03 Markov E=    -397.6850058     t=   498915.4
Qu     123270 E=     -390.3790531518 steps=  858 RMS= 0.94743E-03 Markov E=    -397.6850058     t=   498918.9
Qu     123271 E=     -393.1325057252 steps=  645 RMS= 0.97120E-03 Markov E=    -397.6850058     t=   498921.4
Qu     123272 E=     -388.4757500727 steps=  626 RMS= 0.87390E-03 Markov E=    -393.1325057     t=   498923.8
Qu     123273 E=     -390.5061666610 steps=  696 RMS= 0.90746E-03 Markov E=    -393.1325057     t=   498926.5
Qu     123274 E=     -390.3587931477 steps=  864 RMS= 0.97221E-03 Markov E=    -393.1325057     t=   498930.1
Qu     123275 E=     -390.9950259904 steps=  816 RMS= 0.92006E-03 Markov E=    -393.1325057     t=   498933.5
Qu     123276 E=     -387.0347581341 steps=  446 RMS= 0.97343E-03 Markov E=    -393.1325057     t=   498934.9
Qu     123277 E=     -393.1300819051 steps=  404 RMS= 0.98378E-03 Markov E=    -393.1325057     t=   498936.2
Qu     123278 E=     -389.4075649050 steps=  717 RMS= 0.79273E-03 Markov E=    -393.1300819     t=   498939.0
Qu     123279 E=     -385.4959319013 steps=  875 RMS= 0.74517E-03 Markov E=    -393.1300819     t=   498942.6
Qu     123280 E=     -395.4267344643 steps=  561 RMS= 0.96007E-03 Markov E=    -393.1300819     t=   498944.7
Qu     123281 E=     -390.4828343133 steps=  994 RMS= 0.74138E-03 Markov E=    -395.4267345     t=   498949.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123282  did not converge
Qu     123282 E=  1011028.2883046400 steps= 9856 RMS= 0.25972E-01 Markov E=    -395.4267345     t=   499003.3
Qu     123283 E=     -387.0470709392 steps=  611 RMS= 0.64399E-03 Markov E=    -395.4267345     t=   499005.5
Qu     123284 E=     -391.7563068751 steps=  461 RMS= 0.86355E-03 Markov E=    -395.4267345     t=   499006.9
Qu     123285 E=     -388.9071691037 steps=  615 RMS= 0.87463E-03 Markov E=    -395.4267345     t=   499009.3
Qu     123286 E=     -387.9321966715 steps=  660 RMS= 0.78157E-03 Markov E=    -395.4267345     t=   499011.8
Qu     123287 E=     -395.4252712520 steps=  480 RMS= 0.84297E-03 Markov E=    -395.4267345     t=   499013.4
Qu     123288 E=     -384.5963732160 steps=  516 RMS= 0.98756E-03 Markov E=    -395.4252713     t=   499015.2
Qu     123289 E=     -374.3967308832 steps=  751 RMS= 0.88764E-03 Markov E=    -395.4252713     t=   499018.2
Qu     123290 E=     -385.7531518857 steps=  845 RMS= 0.95841E-03 Markov E=    -395.4252713     t=   499021.7
Qu     123291 E=     -392.5313006268 steps=  592 RMS= 0.85714E-03 Markov E=    -395.4252713     t=   499023.9
Qu     123292 E=     -391.4000812164 steps=  506 RMS= 0.84607E-03 Markov E=    -395.4252713     t=   499025.7
Qu     123293 E=     -385.4959316635 steps=  705 RMS= 0.63239E-03 Markov E=    -395.4252713     t=   499028.3
Qu     123294 E=     -387.3019025819 steps=  723 RMS= 0.71067E-03 Markov E=    -395.4252713     t=   499031.2
Qu     123295 E=     -384.1266560196 steps=  710 RMS= 0.90501E-03 Markov E=    -395.4252713     t=   499034.0
Qu     123296 E=     -390.3307986408 steps=  752 RMS= 0.97834E-03 Markov E=    -395.4252713     t=   499037.0
Qu     123297 E=     -387.4339480649 steps=  733 RMS= 0.54722E-03 Markov E=    -395.4252713     t=   499039.9
Qu     123298 E=     -397.6850145699 steps=  423 RMS= 0.87919E-03 Markov E=    -395.4252713     t=   499041.2
Qu     123299 E=     -392.3158692695 steps=  446 RMS= 0.90379E-03 Markov E=    -397.6850146     t=   499042.6
Qu     123300 E=     -393.2832100773 steps=  585 RMS= 0.76610E-03 Markov E=    -397.6850146     t=   499044.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     123301 E=     -390.2605264041 steps=  461 RMS= 0.90488E-03 Markov E=    -397.6850146     t=   499046.3
Qu     123302 E=     -393.6797964832 steps=  813 RMS= 0.91523E-03 Markov E=    -397.6850146     t=   499049.8
Qu     123303 E=     -385.3469932141 steps=  769 RMS= 0.80807E-03 Markov E=    -397.6850146     t=   499053.0
Qu     123304 E=     -395.6058636664 steps=  453 RMS= 0.85742E-03 Markov E=    -397.6850146     t=   499054.5
Qu     123305 E=     -390.4714361617 steps=  469 RMS= 0.97940E-03 Markov E=    -397.6850146     t=   499056.0
Qu     123306 E=     -397.6850312426 steps=  524 RMS= 0.80853E-03 Markov E=    -397.6850146     t=   499057.8
Qu     123307 E=     -397.6850090592 steps=  409 RMS= 0.99274E-03 Markov E=    -397.6850312     t=   499059.1
Qu     123308 E=     -390.5443394478 steps=  625 RMS= 0.97920E-03 Markov E=    -397.6850091     t=   499061.5
Qu     123309 E=     2100.5060959997 steps=  461 RMS= 0.70994E-03 Markov E=    -397.6850091     t=   499062.9
Qu     123310 E=     -397.6849981650 steps=  380 RMS= 0.92674E-03 Markov E=    -397.6850091     t=   499064.0
Qu     123311 E=     -389.8018035083 steps=  427 RMS= 0.90165E-03 Markov E=    -397.6849982     t=   499065.4
Qu     123312 E=     -394.2637186259 steps=  900 RMS= 0.90387E-03 Markov E=    -397.6849982     t=   499069.3
Qu     123313 E=     -390.3259785633 steps=  650 RMS= 0.68585E-03 Markov E=    -394.2637186     t=   499071.8
Qu     123314 E=     -390.4716661792 steps=  356 RMS= 0.87492E-03 Markov E=    -394.2637186     t=   499072.8
Qu     123315 E=     -390.3221812668 steps=  486 RMS= 0.94112E-03 Markov E=    -394.2637186     t=   499074.4
Qu     123316 E=     -388.5652841824 steps=  490 RMS= 0.86573E-03 Markov E=    -394.2637186     t=   499076.0
Qu     123317 E=     -391.0423310751 steps=  761 RMS= 0.67350E-03 Markov E=    -394.2637186     t=   499079.1
Qu     123318 E=     -394.2723830470 steps=  630 RMS= 0.79172E-03 Markov E=    -394.2637186     t=   499081.4
Qu     123319 E=     -380.8685974642 steps=  639 RMS= 0.96094E-03 Markov E=    -394.2723830     t=   499083.8
Qu     123320 E=     -390.4711807011 steps=  750 RMS= 0.99007E-03 Markov E=    -394.2723830     t=   499086.7
Qu     123321 E=     -394.2723654907 steps=  496 RMS= 0.93166E-03 Markov E=    -394.2723830     t=   499088.3
Qu     123322 E=     -392.9820844676 steps=  448 RMS= 0.95767E-03 Markov E=    -394.2723655     t=   499089.7
Qu     123323 E=     3280.4362333375 steps=  725 RMS= 0.75730E-03 Markov E=    -392.9820845     t=   499092.6
Qu     123324 E=     -388.4160373764 steps=  836 RMS= 0.72401E-03 Markov E=    -392.9820845     t=   499095.8
Qu     123325 E=     -386.1818136626 steps=  652 RMS= 0.96838E-03 Markov E=    -392.9820845     t=   499098.3
Qu     123326 E=     -392.9820779442 steps=  690 RMS= 0.65659E-03 Markov E=    -392.9820845     t=   499101.0
Qu     123327 E=     -392.1993829025 steps=  717 RMS= 0.58237E-03 Markov E=    -392.9820779     t=   499103.8
Qu     123328 E=     -392.4722113536 steps=  629 RMS= 0.86733E-03 Markov E=    -392.9820779     t=   499106.2
Qu     123329 E=     -393.7913395775 steps=  674 RMS= 0.99678E-03 Markov E=    -392.9820779     t=   499108.9
Qu     123330 E=     -386.5258080080 steps=  510 RMS= 0.88895E-03 Markov E=    -393.7913396     t=   499110.6
Qu     123331 E=     -396.8810952304 steps=  666 RMS= 0.80167E-03 Markov E=    -393.7913396     t=   499113.2
Qu     123332 E=     -395.9188570665 steps=  479 RMS= 0.93489E-03 Markov E=    -396.8810952     t=   499114.8
Qu     123333 E=     -395.9188364261 steps=  435 RMS= 0.88607E-03 Markov E=    -395.9188571     t=   499116.1
Qu     123334 E=     -393.0540838601 steps=  951 RMS= 0.94695E-03 Markov E=    -395.9188364     t=   499120.1
Qu     123335 E=     -392.9321183758 steps=  662 RMS= 0.90010E-03 Markov E=    -395.9188364     t=   499122.6
Qu     123336 E=     -395.4395043777 steps=  518 RMS= 0.94091E-03 Markov E=    -395.9188364     t=   499124.4
Qu     123337 E=     -384.1895042577 steps=  621 RMS= 0.93267E-03 Markov E=    -395.9188364     t=   499126.7
Qu     123338 E=     -394.2675994747 steps=  724 RMS= 0.70273E-03 Markov E=    -395.9188364     t=   499129.5
Qu     123339 E=     -395.9188003337 steps=  402 RMS= 0.84685E-03 Markov E=    -395.9188364     t=   499130.7
Qu     123340 E=     -390.7287635003 steps=  419 RMS= 0.98146E-03 Markov E=    -395.9188003     t=   499131.9
Qu     123341 E=     -395.4395534415 steps=  660 RMS= 0.61058E-03 Markov E=    -395.9188003     t=   499134.5
Qu     123342 E=     -395.9208861519 steps=  784 RMS= 0.87655E-03 Markov E=    -395.9188003     t=   499137.7
Qu     123343 E=     -375.7725206671 steps=  821 RMS= 0.97741E-03 Markov E=    -395.9208862     t=   499141.1
Qu     123344 E=     -395.9188245311 steps=  466 RMS= 0.94132E-03 Markov E=    -395.9208862     t=   499142.6
Qu     123345 E=     -385.5991037492 steps=  620 RMS= 0.96957E-03 Markov E=    -395.9188245     t=   499144.9
Qu     123346 E=     -388.5172858850 steps=  912 RMS= 0.66700E-03 Markov E=    -395.9188245     t=   499148.7
Qu     123347 E=     -395.7460359585 steps=  456 RMS= 0.84880E-03 Markov E=    -395.9188245     t=   499150.1
Qu     123348 E=     -395.7460390961 steps=  693 RMS= 0.85034E-03 Markov E=    -395.7460360     t=   499152.8
Qu     123349 E=     -384.0420992255 steps=  746 RMS= 0.71129E-03 Markov E=    -395.7460391     t=   499155.8
Qu     123350 E=     -390.4945786391 steps=  518 RMS= 0.83523E-03 Markov E=    -395.7460391     t=   499157.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     123351 E=     -394.6945473585 steps=  769 RMS= 0.85375E-03 Markov E=    -395.7460391     t=   499160.6
Qu     123352 E=     -381.9441593173 steps=  697 RMS= 0.78610E-03 Markov E=    -395.7460391     t=   499163.2
Qu     123353 E=     -395.7460185069 steps=  418 RMS= 0.98444E-03 Markov E=    -395.7460391     t=   499164.5
Qu     123354 E=     -395.7460157092 steps=  412 RMS= 0.85956E-03 Markov E=    -395.7460185     t=   499165.7
Qu     123355 E=     -393.0521225130 steps=  822 RMS= 0.83608E-03 Markov E=    -395.7460157     t=   499169.0
Qu     123356 E=     -395.8303628811 steps=  768 RMS= 0.98347E-03 Markov E=    -395.7460157     t=   499172.0
Qu     123357 E=     -393.2080187190 steps=  868 RMS= 0.55776E-03 Markov E=    -395.8303629     t=   499175.7
Qu     123358 E=     -394.9338120479 steps=  446 RMS= 0.98946E-03 Markov E=    -395.8303629     t=   499177.1
Qu     123359 E=     -395.5152539900 steps=  445 RMS= 0.86947E-03 Markov E=    -394.9338120     t=   499178.5
Qu     123360 E=     -395.4093304224 steps=  601 RMS= 0.92258E-03 Markov E=    -395.5152540     t=   499180.7
Qu     123361 E=     -395.7459885365 steps=  683 RMS= 0.91627E-03 Markov E=    -395.4093304     t=   499183.3
Qu     123362 E=     -395.7458669197 steps=  708 RMS= 0.92593E-03 Markov E=    -395.7459885     t=   499186.1
Qu     123363 E=     -382.5663593874 steps=  654 RMS= 0.74853E-03 Markov E=    -395.7458669     t=   499188.5
Qu     123364 E=     -388.5576800534 steps=  568 RMS= 0.92565E-03 Markov E=    -395.7458669     t=   499190.5
Qu     123365 E=     -392.1427322665 steps=  617 RMS= 0.97018E-03 Markov E=    -395.7458669     t=   499192.8
Qu     123366 E=     -395.2695139354 steps= 1062 RMS= 0.96915E-03 Markov E=    -395.7458669     t=   499197.4
Qu     123367 E=     -395.2695069828 steps=  797 RMS= 0.70908E-03 Markov E=    -395.2695139     t=   499200.7
Qu     123368 E=     -394.0517358098 steps=  461 RMS= 0.60117E-03 Markov E=    -395.2695070     t=   499202.1
Qu     123369 E=     -389.5828236415 steps=  885 RMS= 0.75284E-03 Markov E=    -394.0517358     t=   499205.6
Qu     123370 E=     -394.5534822286 steps=  578 RMS= 0.89996E-03 Markov E=    -394.0517358     t=   499207.7
Qu     123371 E=     -394.5535483886 steps=  696 RMS= 0.81816E-03 Markov E=    -394.5534822     t=   499210.4
Qu     123372 E=     -387.4245510532 steps=  880 RMS= 0.94510E-03 Markov E=    -394.5535484     t=   499214.1
Qu     123373 E=     -390.9385506533 steps=  786 RMS= 0.73461E-03 Markov E=    -394.5535484     t=   499217.2
Qu     123374 E=     -391.6190777427 steps=  724 RMS= 0.89372E-03 Markov E=    -394.5535484     t=   499220.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123375  did not converge
Qu     123375 E=     -390.1826605373 steps=  984 RMS= 0.58150E-02 Markov E=    -394.5535484     t=   499224.2
Qu     123376 E=     -394.0564039405 steps=  932 RMS= 0.96732E-03 Markov E=    -394.5535484     t=   499228.2
Qu     123377 E=     -391.6191870351 steps=  920 RMS= 0.58189E-03 Markov E=    -394.5535484     t=   499232.1
Qu     123378 E=     -394.5534833041 steps=  643 RMS= 0.98743E-03 Markov E=    -394.5535484     t=   499234.4
Qu     123379 E=     -395.2299211866 steps=  615 RMS= 0.95704E-03 Markov E=    -394.5534833     t=   499236.7
Qu     123380 E=     -389.8275662478 steps=  827 RMS= 0.92819E-03 Markov E=    -395.2299212     t=   499240.0
Qu     123381 E=     -387.8321714821 steps=  726 RMS= 0.71456E-03 Markov E=    -395.2299212     t=   499242.7
Qu     123382 E=     -384.2143344553 steps=  640 RMS= 0.66161E-03 Markov E=    -395.2299212     t=   499245.1
Qu     123383 E=     -395.2299161363 steps=  428 RMS= 0.90190E-03 Markov E=    -395.2299212     t=   499246.4
Qu     123384 E=     -387.4246156617 steps=  680 RMS= 0.95048E-03 Markov E=    -395.2299161     t=   499249.0
Qu     123385 E=     -388.9533463162 steps=  666 RMS= 0.99701E-03 Markov E=    -395.2299161     t=   499251.6
Qu     123386 E=     -395.8905328842 steps=  587 RMS= 0.96977E-03 Markov E=    -395.2299161     t=   499253.7
Qu     123387 E=     -395.8904384779 steps=  433 RMS= 0.96269E-03 Markov E=    -395.8905329     t=   499255.0
Qu     123388 E=     -395.2299267129 steps=  500 RMS= 0.98761E-03 Markov E=    -395.8904385     t=   499256.6
Qu     123389 E=     1553.8193733045 steps=  861 RMS= 0.77265E-03 Markov E=    -395.2299267     t=   499260.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123390  did not converge
Qu     123390 E=     -386.3161544721 steps=  988 RMS= 0.32752E-01 Markov E=    -395.2299267     t=   499264.5
Qu     123391 E=     -393.1320379486 steps=  794 RMS= 0.72542E-03 Markov E=    -395.2299267     t=   499267.7
Qu     123392 E=     -395.2298541333 steps=  477 RMS= 0.75499E-03 Markov E=    -395.2299267     t=   499269.2
Qu     123393 E=     -389.3217929694 steps=  731 RMS= 0.64216E-03 Markov E=    -395.2298541     t=   499272.1
Qu     123394 E=     -389.2656269530 steps=  610 RMS= 0.93843E-03 Markov E=    -395.2298541     t=   499274.3
Qu     123395 E=     -388.5977079998 steps=  884 RMS= 0.94664E-03 Markov E=    -395.2298541     t=   499278.0
WARNING - Quench  123396  did not converge
Qu     123396 E=  1045301.3776668050 steps=10000 RMS=  1.1162     Markov E=    -395.2298541     t=   499331.3
Qu     123397 E=     -395.9623395355 steps=  476 RMS= 0.85935E-03 Markov E=    -395.2298541     t=   499332.8
Qu     123398 E=     -395.9404303334 steps=  505 RMS= 0.82360E-03 Markov E=    -395.9623395     t=   499334.5
Qu     123399 E=     -394.5535647791 steps=  498 RMS= 0.77733E-03 Markov E=    -395.9404303     t=   499336.2
Qu     123400 E=     1553.3313143709 steps=  718 RMS= 0.98119E-03 Markov E=    -395.9404303     t=   499339.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     123401 E=     -395.8905482814 steps=  629 RMS= 0.85136E-03 Markov E=    -395.9404303     t=   499341.5
Qu     123402 E=     -395.8905482458 steps=  453 RMS= 0.86104E-03 Markov E=    -395.8905483     t=   499342.9
Qu     123403 E=     -383.0807819972 steps=  615 RMS= 0.90084E-03 Markov E=    -395.8905482     t=   499345.0
Qu     123404 E=     -382.9848825854 steps=  615 RMS= 0.77013E-03 Markov E=    -395.8905482     t=   499347.1
Qu     123405 E=     -395.8908281974 steps=  612 RMS= 0.88238E-03 Markov E=    -395.8905482     t=   499349.4
Qu     123406 E=     -395.8904779136 steps=  548 RMS= 0.87869E-03 Markov E=    -395.8908282     t=   499351.2
Qu     123407 E=     -390.5686626508 steps=  900 RMS= 0.93952E-03 Markov E=    -395.8904779     t=   499355.1
Qu     123408 E=     -395.9623314491 steps=  446 RMS= 0.85253E-03 Markov E=    -395.8904779     t=   499356.5
Qu     123409 E=     -395.9404308742 steps=  560 RMS= 0.79581E-03 Markov E=    -395.9623314     t=   499358.5
Qu     123410 E=     -393.1014099454 steps=  741 RMS= 0.95485E-03 Markov E=    -395.9404309     t=   499361.5
Qu     123411 E=     -395.9404193207 steps=  480 RMS= 0.73643E-03 Markov E=    -395.9404309     t=   499363.1
Qu     123412 E=     -392.7820934504 steps=  589 RMS= 0.82831E-03 Markov E=    -395.9404193     t=   499365.2
Qu     123413 E=     -394.1710873582 steps=  849 RMS= 0.89833E-03 Markov E=    -395.9404193     t=   499368.7
WARNING - Quench  123414  did not converge
Qu     123414 E=  1005849.1262248340 steps=10000 RMS= 0.90115     Markov E=    -394.1710874     t=   499420.3
Qu     123415 E=     -391.2504310036 steps=  664 RMS= 0.95501E-03 Markov E=    -394.1710874     t=   499422.9
Qu     123416 E=     -387.1179783158 steps=  880 RMS= 0.78325E-03 Markov E=    -394.1710874     t=   499426.4
Qu     123417 E=     -395.8902445429 steps=  683 RMS= 0.99203E-03 Markov E=    -394.1710874     t=   499429.0
Qu     123418 E=     -395.8904776487 steps=  445 RMS= 0.85416E-03 Markov E=    -395.8902445     t=   499430.4
Qu     123419 E=     -394.5535265798 steps=  776 RMS= 0.96744E-03 Markov E=    -395.8904776     t=   499433.5
Qu     123420 E=     -395.8904560406 steps=  738 RMS= 0.69018E-03 Markov E=    -395.8904776     t=   499436.4
Qu     123421 E=     -390.8737194374 steps=  609 RMS= 0.98765E-03 Markov E=    -395.8904560     t=   499438.6
Qu     123422 E=     -387.1107315538 steps=  745 RMS= 0.96764E-03 Markov E=    -390.8737194     t=   499441.5
Qu     123423 E=     -390.5161684405 steps=  911 RMS= 0.85711E-03 Markov E=    -390.8737194     t=   499445.3
Qu     123424 E=     -389.5243608018 steps=  682 RMS= 0.96870E-03 Markov E=    -390.5161684     t=   499447.9
Qu     123425 E=     -384.3718558973 steps=  733 RMS= 0.82557E-03 Markov E=    -390.5161684     t=   499450.8
Qu     123426 E=     -390.5160855039 steps=  332 RMS= 0.87174E-03 Markov E=    -390.5161684     t=   499451.7
Qu     123427 E=     -391.4141442323 steps=  473 RMS= 0.94922E-03 Markov E=    -390.5160855     t=   499453.2
Qu     123428 E=     -377.5839462559 steps=  690 RMS= 0.95501E-03 Markov E=    -391.4141442     t=   499455.9
Qu     123429 E=     -390.5852204811 steps=  660 RMS= 0.82312E-03 Markov E=    -391.4141442     t=   499458.5
Qu     123430 E=     -391.4606015506 steps=  469 RMS= 0.95668E-03 Markov E=    -391.4141442     t=   499460.0
Qu     123431 E=     -371.4657862752 steps=  828 RMS= 0.88542E-03 Markov E=    -391.4606016     t=   499463.4
WARNING - Quench  123432  did not converge
Qu     123432 E=   592412.8934673035 steps=10000 RMS=  1.4167     Markov E=    -391.4606016     t=   499518.2
Qu     123433 E=     -386.5352746894 steps=  659 RMS= 0.63995E-03 Markov E=    -391.4606016     t=   499520.6
Qu     123434 E=     -382.7342589031 steps=  685 RMS= 0.92914E-03 Markov E=    -391.4606016     t=   499523.2
Qu     123435 E=     -385.9463834385 steps=  580 RMS= 0.99324E-03 Markov E=    -391.4606016     t=   499525.3
Qu     123436 E=     -391.1344825229 steps=  477 RMS= 0.98991E-03 Markov E=    -391.4606016     t=   499526.9
Qu     123437 E=     -387.7229234915 steps=  554 RMS= 0.90329E-03 Markov E=    -391.1344825     t=   499528.9
Qu     123438 E=     -391.1344869247 steps=  482 RMS= 0.99323E-03 Markov E=    -391.1344825     t=   499530.5
Qu     123439 E=     -389.2836570643 steps= 1042 RMS= 0.94042E-03 Markov E=    -391.1344869     t=   499534.9
Qu     123440 E=     -390.0937208875 steps=  774 RMS= 0.75397E-03 Markov E=    -389.2836571     t=   499538.0
Qu     123441 E=     -391.9153915221 steps=  574 RMS= 0.89465E-03 Markov E=    -390.0937209     t=   499540.1
Qu     123442 E=     -391.9342066863 steps=  699 RMS= 0.91756E-03 Markov E=    -391.9153915     t=   499542.8
Qu     123443 E=     -390.5448684711 steps=  544 RMS= 0.93725E-03 Markov E=    -391.9342067     t=   499544.7
Qu     123444 E=     -388.2524188242 steps=  606 RMS= 0.66379E-03 Markov E=    -391.9342067     t=   499546.8
Qu     123445 E=     -381.5554092166 steps=  780 RMS= 0.84158E-03 Markov E=    -391.9342067     t=   499550.0
Qu     123446 E=     -389.3529247791 steps=  790 RMS= 0.75671E-03 Markov E=    -391.9342067     t=   499553.2
Qu     123447 E=     -391.9151355198 steps=  396 RMS= 0.95401E-03 Markov E=    -391.9342067     t=   499554.4
Qu     123448 E=     -391.9152219150 steps=  560 RMS= 0.86791E-03 Markov E=    -391.9151355     t=   499556.4
Qu     123449 E=     -391.9152169072 steps=  580 RMS= 0.69810E-03 Markov E=    -391.9152219     t=   499558.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123450  did not converge
Qu     123450 E=   555589.6542572612 steps= 9430 RMS= 0.62550E-02 Markov E=    -391.9152169     t=   499608.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     123451 E=     -381.3929433453 steps=  572 RMS= 0.80878E-03 Markov E=    -391.9152169     t=   499610.8
Qu     123452 E=     -382.2200783992 steps=  945 RMS= 0.88920E-03 Markov E=    -391.9152169     t=   499614.8
Qu     123453 E=   147676.5841213611 steps= 4035 RMS= 0.99122E-03 Markov E=    -391.9152169     t=   499635.5
Qu     123454 E=     -391.9153031900 steps=  574 RMS= 0.89292E-03 Markov E=    -391.9152169     t=   499637.5
Qu     123455 E=     -383.8893028222 steps=  694 RMS= 0.89881E-03 Markov E=    -391.9153032     t=   499640.1
Qu     123456 E=     -390.6588309956 steps=  925 RMS= 0.65252E-03 Markov E=    -391.9153032     t=   499644.0
Qu     123457 E=     -383.7359747968 steps=  677 RMS= 0.97496E-03 Markov E=    -391.9153032     t=   499646.5
Qu     123458 E=     -376.4106476362 steps=  524 RMS= 0.83651E-03 Markov E=    -391.9153032     t=   499648.3
Qu     123459 E=     -391.9152723590 steps=  440 RMS= 0.92758E-03 Markov E=    -391.9153032     t=   499649.7
Qu     123460 E=     -391.9153110986 steps=  529 RMS= 0.97332E-03 Markov E=    -391.9152724     t=   499651.5
Qu     123461 E=     -385.0913927224 steps=  733 RMS= 0.95686E-03 Markov E=    -391.9153111     t=   499654.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123462  did not converge
Qu     123462 E=     -389.3366258353 steps=  990 RMS= 0.61037E-01 Markov E=    -391.9153111     t=   499658.7
Qu     123463 E=     -385.7656844696 steps=  752 RMS= 0.82352E-03 Markov E=    -391.9153111     t=   499661.7
Qu     123464 E=     -390.3830889910 steps=  715 RMS= 0.85894E-03 Markov E=    -391.9153111     t=   499664.5
Qu     123465 E=     -384.8455914436 steps=  899 RMS= 0.61264E-03 Markov E=    -391.9153111     t=   499668.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123466  did not converge
Qu     123466 E=     -385.3565285483 steps=  993 RMS= 0.98514E-01 Markov E=    -391.9153111     t=   499672.7
Qu     123467 E=     -391.9152656522 steps=  545 RMS= 0.99313E-03 Markov E=    -391.9153111     t=   499674.7
Qu     123468 E=     -390.5547231837 steps=  678 RMS= 0.82126E-03 Markov E=    -391.9152657     t=   499677.3
Qu     123469 E=     -390.4439656859 steps=  730 RMS= 0.84413E-03 Markov E=    -390.5547232     t=   499680.2
Qu     123470 E=     -387.1059519931 steps=  707 RMS= 0.75473E-03 Markov E=    -390.4439657     t=   499682.9
Qu     123471 E=     -386.2034463259 steps=  989 RMS= 0.87721E-03 Markov E=    -390.4439657     t=   499687.1
Qu     123472 E=     -378.8074937809 steps=  764 RMS= 0.70813E-03 Markov E=    -390.4439657     t=   499690.1
Qu     123473 E=     -390.4439560559 steps=  508 RMS= 0.99981E-03 Markov E=    -390.4439657     t=   499691.9
Qu     123474 E=     -388.5025140904 steps=  695 RMS= 0.85815E-03 Markov E=    -390.4439561     t=   499694.5
Qu     123475 E=     -377.7154249144 steps=  691 RMS= 0.94623E-03 Markov E=    -390.4439561     t=   499697.2
Qu     123476 E=     -390.4440082396 steps=  512 RMS= 0.60178E-03 Markov E=    -390.4439561     t=   499698.9
Qu     123477 E=     -394.3072849767 steps=  815 RMS= 0.76083E-03 Markov E=    -390.4440082     t=   499702.2
Qu     123478 E=     -389.2030751417 steps=  592 RMS= 0.97547E-03 Markov E=    -394.3072850     t=   499704.4
Qu     123479 E=     -383.3611753635 steps=  747 RMS= 0.97901E-03 Markov E=    -394.3072850     t=   499707.4
Qu     123480 E=     -394.0579702379 steps=  594 RMS= 0.93179E-03 Markov E=    -394.3072850     t=   499709.5
Qu     123481 E=     -394.0580441919 steps=  537 RMS= 0.97703E-03 Markov E=    -394.0579702     t=   499711.4
Qu     123482 E=     -394.0580958117 steps=  541 RMS= 0.94212E-03 Markov E=    -394.0580442     t=   499713.3
Qu     123483 E=     -394.0623228917 steps=  722 RMS= 0.99732E-03 Markov E=    -394.0580958     t=   499716.1
Qu     123484 E=     -388.5774214471 steps= 1115 RMS= 0.64646E-03 Markov E=    -394.0623229     t=   499721.0
Qu     123485 E=     -392.3292065786 steps=  666 RMS= 0.90332E-03 Markov E=    -394.0623229     t=   499723.6
Qu     123486 E=     -387.4403856025 steps=  694 RMS= 0.85898E-03 Markov E=    -394.0623229     t=   499726.4
Qu     123487 E=     -393.3306723531 steps=  603 RMS= 0.99096E-03 Markov E=    -394.0623229     t=   499728.6
Qu     123488 E=     -392.2541151491 steps=  784 RMS= 0.97685E-03 Markov E=    -394.0623229     t=   499731.8
Qu     123489 E=     -390.4398398565 steps=  781 RMS= 0.94254E-03 Markov E=    -394.0623229     t=   499735.0
Qu     123490 E=     -391.1426244375 steps=  538 RMS= 0.90803E-03 Markov E=    -394.0623229     t=   499736.9
Qu     123491 E=     -393.3186477060 steps=  585 RMS= 0.94056E-03 Markov E=    -394.0623229     t=   499739.0
Qu     123492 E=     -394.0581719748 steps=  656 RMS= 0.83761E-03 Markov E=    -394.0623229     t=   499741.5
Qu     123493 E=     -394.1472947315 steps=  808 RMS= 0.96180E-03 Markov E=    -394.0581720     t=   499744.8
Qu     123494 E=     -393.9825695173 steps=  653 RMS= 0.77337E-03 Markov E=    -394.1472947     t=   499747.2
Qu     123495 E=     -391.0837920966 steps=  450 RMS= 0.99876E-03 Markov E=    -393.9825695     t=   499748.7
Qu     123496 E=     -394.5519450993 steps=  807 RMS= 0.82481E-03 Markov E=    -393.9825695     t=   499752.0
Qu     123497 E=     -394.5519161559 steps=  701 RMS= 0.71812E-03 Markov E=    -394.5519451     t=   499754.7
Qu     123498 E=     -383.9026555280 steps=  908 RMS= 0.95963E-03 Markov E=    -394.5519162     t=   499758.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123499  did not converge
Qu     123499 E=     -391.6009821028 steps=  992 RMS= 0.18846     Markov E=    -394.5519162     t=   499762.8
Qu     123500 E=     -394.2565691282 steps=  593 RMS= 0.83061E-03 Markov E=    -394.5519162     t=   499765.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     123501 E=     -392.2816757491 steps=  485 RMS= 0.88886E-03 Markov E=    -394.2565691     t=   499766.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123502  did not converge
Qu     123502 E=   600102.9465507988 steps= 9505 RMS= 0.79508E-02 Markov E=    -392.2816757     t=   499819.3
Qu     123503 E=     -390.1665068831 steps=  543 RMS= 0.96796E-03 Markov E=    -392.2816757     t=   499821.2
Qu     123504 E=     -385.5479166067 steps=  859 RMS= 0.90191E-03 Markov E=    -392.2816757     t=   499824.6
Qu     123505 E=     -391.9890384142 steps=  985 RMS= 0.83800E-03 Markov E=    -392.2816757     t=   499828.8
Qu     123506 E=     -392.2525611380 steps=  627 RMS= 0.72153E-03 Markov E=    -391.9890384     t=   499831.2
Qu     123507 E=     -392.2526215655 steps=  470 RMS= 0.96078E-03 Markov E=    -392.2525611     t=   499832.7
Qu     123508 E=     -392.2525740167 steps=  396 RMS= 0.85731E-03 Markov E=    -392.2526216     t=   499833.8
Qu     123509 E=     -382.2394186022 steps=  793 RMS= 0.66707E-03 Markov E=    -392.2525740     t=   499837.0
WARNING - Quench  123510  did not converge
Qu     123510 E=  1027293.4591889410 steps=10000 RMS= 0.51258     Markov E=    -392.2525740     t=   499889.3
Qu     123511 E=     -388.7259778965 steps=  837 RMS= 0.86766E-03 Markov E=    -392.2525740     t=   499892.7
Qu     123512 E=     -387.9501733938 steps=  689 RMS= 0.92305E-03 Markov E=    -392.2525740     t=   499895.4
Qu     123513 E=     -387.7359012876 steps=  984 RMS= 0.98359E-03 Markov E=    -392.2525740     t=   499899.6
Qu     123514 E=     -387.6123354998 steps=  798 RMS= 0.60760E-03 Markov E=    -392.2525740     t=   499902.8
Qu     123515 E=   147594.2246585870 steps= 4289 RMS= 0.90493E-03 Markov E=    -392.2525740     t=   499925.1
Qu     123516 E=     -391.4499234303 steps=  765 RMS= 0.74291E-03 Markov E=    -392.2525740     t=   499928.3
Qu     123517 E=     -392.2526089213 steps=  468 RMS= 0.94203E-03 Markov E=    -392.2525740     t=   499929.8
Qu     123518 E=     -372.8497176819 steps=  585 RMS= 0.92228E-03 Markov E=    -392.2526089     t=   499931.7
Qu     123519 E=     -392.2526114585 steps=  536 RMS= 0.77674E-03 Markov E=    -392.2526089     t=   499933.6
Qu     123520 E=     -393.2129828807 steps=  547 RMS= 0.93062E-03 Markov E=    -392.2526115     t=   499935.5
Qu     123521 E=     -385.8791697462 steps=  836 RMS= 0.63531E-03 Markov E=    -393.2129829     t=   499938.8
Qu     123522 E=     -393.2129440738 steps=  491 RMS= 0.81548E-03 Markov E=    -393.2129829     t=   499940.4
Qu     123523 E=     -393.2129822956 steps=  922 RMS= 0.88978E-03 Markov E=    -393.2129441     t=   499944.3
Qu     123524 E=     -393.2129900255 steps=  505 RMS= 0.76262E-03 Markov E=    -393.2129823     t=   499946.0
Qu     123525 E=     -389.6858619409 steps= 1024 RMS= 0.91652E-03 Markov E=    -393.2129900     t=   499950.4
Qu     123526 E=     -393.2129657333 steps=  507 RMS= 0.96187E-03 Markov E=    -393.2129900     t=   499952.1
Qu     123527 E=     -388.8750283411 steps=  709 RMS= 0.82754E-03 Markov E=    -393.2129657     t=   499955.0
Qu     123528 E=     -393.2129040932 steps=  497 RMS= 0.87443E-03 Markov E=    -393.2129657     t=   499956.6
Qu     123529 E=     -394.1334635696 steps=  527 RMS= 0.95569E-03 Markov E=    -393.2129041     t=   499958.4
Qu     123530 E=     -390.2044982865 steps=  989 RMS= 0.88894E-03 Markov E=    -394.1334636     t=   499962.6
Qu     123531 E=     -390.1380279472 steps=  877 RMS= 0.67772E-03 Markov E=    -390.2044983     t=   499966.3
Qu     123532 E=     -393.5451182390 steps=  719 RMS= 0.87201E-03 Markov E=    -390.1380279     t=   499969.2
Qu     123533 E=     -389.9426888012 steps=  766 RMS= 0.92533E-03 Markov E=    -393.5451182     t=   499972.3
Qu     123534 E=     -381.1478620033 steps= 1141 RMS= 0.71948E-03 Markov E=    -393.5451182     t=   499977.2
Qu     123535 E=     -392.0339150628 steps=  847 RMS= 0.79116E-03 Markov E=    -393.5451182     t=   499980.7
Qu     123536 E=     -371.3469027220 steps=  761 RMS= 0.94427E-03 Markov E=    -393.5451182     t=   499983.7
Qu     123537 E=     -393.5454905258 steps=  641 RMS= 0.95646E-03 Markov E=    -393.5451182     t=   499986.2
Qu     123538 E=     -390.1361694726 steps= 1223 RMS= 0.50484E-03 Markov E=    -393.5454905     t=   499991.6
Qu     123539 E=     -370.5833147215 steps=  761 RMS= 0.99724E-03 Markov E=    -393.5454905     t=   499994.6
Qu     123540 E=     -382.9649677444 steps=  715 RMS= 0.99419E-03 Markov E=    -393.5454905     t=   499997.5
Qu     123541 E=     -392.0346836095 steps=  495 RMS= 0.76079E-03 Markov E=    -393.5454905     t=   499999.1
Qu     123542 E=     -378.1287476849 steps=  743 RMS= 0.91021E-03 Markov E=    -392.0346836     t=   500002.1
Qu     123543 E=     -393.0029371236 steps=  595 RMS= 0.98100E-03 Markov E=    -392.0346836     t=   500004.3
Qu     123544 E=     2092.8704234701 steps=  685 RMS= 0.73680E-03 Markov E=    -393.0029371     t=   500007.0
Qu     123545 E=     -383.7800238486 steps=  936 RMS= 0.94180E-03 Markov E=    -393.0029371     t=   500010.9
Qu     123546 E=     -378.1813971158 steps=  672 RMS= 0.91141E-03 Markov E=    -393.0029371     t=   500013.3
Qu     123547 E=     -393.8725085487 steps=  925 RMS= 0.68175E-03 Markov E=    -393.0029371     t=   500017.2
Qu     123548 E=     -391.2364002689 steps=  862 RMS= 0.53453E-03 Markov E=    -393.8725085     t=   500020.7
Qu     123549 E=     -390.8470416555 steps=  734 RMS= 0.90306E-03 Markov E=    -393.8725085     t=   500023.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123550  did not converge
Qu     123550 E=     -394.8817853339 steps=  992 RMS= 0.55297E-02 Markov E=    -393.8725085     t=   500028.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     123551 E=     2795.8171079893 steps=  636 RMS= 0.85781E-03 Markov E=    -394.8817853     t=   500030.5
Qu     123552 E=     -390.8224865515 steps=  895 RMS= 0.91001E-03 Markov E=    -394.8817853     t=   500034.2
Qu     123553 E=     -376.1603087418 steps=  850 RMS= 0.91461E-03 Markov E=    -394.8817853     t=   500037.4
Qu     123554 E=     -393.2057482064 steps=  686 RMS= 0.83023E-03 Markov E=    -394.8817853     t=   500040.0
Qu     123555 E=     -383.0564112037 steps= 1048 RMS= 0.67992E-03 Markov E=    -393.2057482     t=   500044.7
Qu     123556 E=     -394.6847852520 steps=  445 RMS= 0.95991E-03 Markov E=    -393.2057482     t=   500046.1
Qu     123557 E=     -383.1682971182 steps=  540 RMS= 0.92778E-03 Markov E=    -394.6847853     t=   500048.0
Qu     123558 E=     -392.2264269984 steps=  580 RMS= 0.94552E-03 Markov E=    -394.6847853     t=   500050.1
Qu     123559 E=     -392.2264673392 steps=  463 RMS= 0.95518E-03 Markov E=    -392.2264270     t=   500051.6
Qu     123560 E=     -392.2264628083 steps=  627 RMS= 0.92384E-03 Markov E=    -392.2264673     t=   500053.9
Qu     123561 E=     -392.0815853552 steps=  591 RMS= 0.84483E-03 Markov E=    -392.2264628     t=   500056.1
Qu     123562 E=     -382.6323224650 steps=  699 RMS= 0.92978E-03 Markov E=    -392.0815854     t=   500058.7
Qu     123563 E=     -392.4286531340 steps=  713 RMS= 0.66382E-03 Markov E=    -392.0815854     t=   500061.4
Qu     123564 E=     -392.2264652404 steps=  818 RMS= 0.84581E-03 Markov E=    -392.4286531     t=   500064.7
Qu     123565 E=     -393.2456480420 steps=  652 RMS= 0.81850E-03 Markov E=    -392.2264652     t=   500067.2
Qu     123566 E=     -390.4884665620 steps=  793 RMS= 0.59670E-03 Markov E=    -393.2456480     t=   500070.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123567  did not converge
Qu     123567 E=     -392.5831818243 steps=  995 RMS= 0.10270E-01 Markov E=    -393.2456480     t=   500074.7
Qu     123568 E=     -396.0590919633 steps=  671 RMS= 0.97965E-03 Markov E=    -392.5831818     t=   500077.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123569  did not converge
Qu     123569 E=   555679.9761047949 steps= 7805 RMS= 0.51188E-02 Markov E=    -396.0590920     t=   500119.4
Qu     123570 E=     -395.7668624566 steps=  711 RMS= 0.91415E-03 Markov E=    -396.0590920     t=   500122.2
Qu     123571 E=     -392.3740173777 steps=  983 RMS= 0.99902E-03 Markov E=    -395.7668625     t=   500126.4
Qu     123572 E=     -389.6693272147 steps=  814 RMS= 0.93664E-03 Markov E=    -392.3740174     t=   500129.7
Qu     123573 E=     -389.2949880349 steps=  433 RMS= 0.84938E-03 Markov E=    -392.3740174     t=   500131.0
Qu     123574 E=     -396.0590380951 steps=  847 RMS= 0.81847E-03 Markov E=    -392.3740174     t=   500134.6
Qu     123575 E=     -396.0605368250 steps=  715 RMS= 0.55481E-03 Markov E=    -396.0590381     t=   500137.4
Qu     123576 E=     -393.5190140730 steps=  735 RMS= 0.92276E-03 Markov E=    -396.0605368     t=   500140.4
Qu     123577 E=     -396.0590263807 steps=  490 RMS= 0.99013E-03 Markov E=    -396.0605368     t=   500142.0
Qu     123578 E=     -370.7313543681 steps=  657 RMS= 0.95365E-03 Markov E=    -396.0590264     t=   500144.5
Qu     123579 E=     -396.5749918534 steps=  673 RMS= 0.85210E-03 Markov E=    -396.0590264     t=   500147.1
Qu     123580 E=     -392.9048970816 steps=  659 RMS= 0.71216E-03 Markov E=    -396.5749919     t=   500149.6
Qu     123581 E=     -396.2590955315 steps=  675 RMS= 0.84950E-03 Markov E=    -396.5749919     t=   500152.2
Qu     123582 E=     -373.0223786566 steps=  937 RMS= 0.68274E-03 Markov E=    -396.2590955     t=   500155.9
WARNING - Quench  123583  did not converge
Qu     123583 E=  1027303.5909795380 steps=10000 RMS=  1.0016     Markov E=    -396.2590955     t=   500208.6
Qu     123584 E=     -393.3171406300 steps=  658 RMS= 0.98685E-03 Markov E=    -396.2590955     t=   500211.2
Qu     123585 E=     -392.4778382232 steps=  779 RMS= 0.86926E-03 Markov E=    -396.2590955     t=   500214.2
Qu     123586 E=     -399.1598152324 steps=  581 RMS= 0.96524E-03 Markov E=    -396.2590955     t=   500216.4
Qu     123587 E=     -393.0564362474 steps=  777 RMS= 0.94618E-03 Markov E=    -399.1598152     t=   500219.5
Qu     123588 E=     -399.1597769581 steps=  380 RMS= 0.87902E-03 Markov E=    -399.1598152     t=   500220.6
Qu     123589 E=     -395.3530102098 steps=  816 RMS= 0.80601E-03 Markov E=    -399.1597770     t=   500223.8
Qu     123590 E=     -394.5453215548 steps=  643 RMS= 0.81677E-03 Markov E=    -399.1597770     t=   500226.3
Qu     123591 E=     4450.9955836764 steps=  811 RMS= 0.97243E-03 Markov E=    -399.1597770     t=   500229.6
Qu     123592 E=     -387.7211791346 steps=  711 RMS= 0.99009E-03 Markov E=    -399.1597770     t=   500232.3
Qu     123593 E=     -394.2498596218 steps=  394 RMS= 0.96587E-03 Markov E=    -399.1597770     t=   500233.4
Qu     123594 E=     -395.8216343625 steps=  761 RMS= 0.92359E-03 Markov E=    -399.1597770     t=   500236.6
Qu     123595 E=     -382.6027943272 steps=  926 RMS= 0.72800E-03 Markov E=    -399.1597770     t=   500240.4
Qu     123596 E=     -390.8964284713 steps=  905 RMS= 0.88151E-03 Markov E=    -399.1597770     t=   500244.2
Qu     123597 E=     -389.8559924516 steps=  459 RMS= 0.90546E-03 Markov E=    -399.1597770     t=   500245.7
Qu     123598 E=     -396.9309297464 steps=  789 RMS= 0.80221E-03 Markov E=    -399.1597770     t=   500248.9
Qu     123599 E=     -393.4325837802 steps=  738 RMS= 0.84626E-03 Markov E=    -399.1597770     t=   500251.7
Qu     123600 E=     -395.8080945268 steps=  682 RMS= 0.73707E-03 Markov E=    -399.1597770     t=   500254.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     123601 E=     -396.0745798001 steps=  548 RMS= 0.91224E-03 Markov E=    -399.1597770     t=   500256.3
Qu     123602 E=     -386.7165892775 steps=  722 RMS= 0.66866E-03 Markov E=    -399.1597770     t=   500259.1
Qu     123603 E=     -399.1598086357 steps=  657 RMS= 0.88082E-03 Markov E=    -399.1597770     t=   500261.6
Qu     123604 E=     -398.2587698494 steps=  409 RMS= 0.92077E-03 Markov E=    -399.1598086     t=   500262.9
Qu     123605 E=     2789.6354623581 steps=  745 RMS= 0.67616E-03 Markov E=    -399.1598086     t=   500265.9
Qu     123606 E=     4008.1393146152 steps=  755 RMS= 0.63769E-03 Markov E=    -399.1598086     t=   500268.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123607  did not converge
Qu     123607 E=   577336.7290400905 steps= 6902 RMS= 0.12808E-01 Markov E=    -399.1598086     t=   500307.1
Qu     123608 E=     -395.8076664426 steps=  695 RMS= 0.93240E-03 Markov E=    -399.1598086     t=   500309.8
Qu     123609 E=     -396.3448299642 steps=  506 RMS= 0.60893E-03 Markov E=    -399.1598086     t=   500311.5
Qu     123610 E=     -399.1598014072 steps=  438 RMS= 0.83886E-03 Markov E=    -399.1598086     t=   500312.9
Qu     123611 E=     -399.1598072537 steps=  502 RMS= 0.96941E-03 Markov E=    -399.1598014     t=   500314.6
Qu     123612 E=     -399.1625665724 steps=  480 RMS= 0.98511E-03 Markov E=    -399.1598073     t=   500316.1
Qu     123613 E=     -399.4459169957 steps=  762 RMS= 0.96955E-03 Markov E=    -399.1625666     t=   500319.2
Qu     123614 E=     -391.0002161260 steps=  781 RMS= 0.62483E-03 Markov E=    -399.4459170     t=   500322.4
Qu     123615 E=     -390.4097956265 steps=  809 RMS= 0.99090E-03 Markov E=    -399.4459170     t=   500325.7
WARNING - Quench  123616  did not converge
Qu     123616 E=  1063064.0408235040 steps=10000 RMS= 0.51650     Markov E=    -399.4459170     t=   500380.6
Qu     123617 E=     -392.9130506067 steps=  801 RMS= 0.73201E-03 Markov E=    -399.4459170     t=   500384.0
Qu     123618 E=     -392.9129852402 steps=  524 RMS= 0.87870E-03 Markov E=    -392.9130506     t=   500385.8
Qu     123619 E=     -392.9129352077 steps=  467 RMS= 0.86315E-03 Markov E=    -392.9129852     t=   500387.3
Qu     123620 E=     -389.2765022989 steps=  876 RMS= 0.97436E-03 Markov E=    -392.9129352     t=   500390.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123621  did not converge
Qu     123621 E=     -388.1369122205 steps=  979 RMS= 0.24762E-01 Markov E=    -392.9129352     t=   500395.0
Qu     123622 E=     -395.4646340814 steps=  460 RMS= 0.86651E-03 Markov E=    -392.9129352     t=   500396.5
Qu     123623 E=     -394.9132599935 steps=  562 RMS= 0.93355E-03 Markov E=    -395.4646341     t=   500398.5
Qu     123624 E=     -393.7202815392 steps=  738 RMS= 0.84759E-03 Markov E=    -394.9132600     t=   500401.3
Qu     123625 E=     -393.7020240480 steps=  526 RMS= 0.94742E-03 Markov E=    -393.7202815     t=   500403.0
Qu     123626 E=     -388.6063554070 steps=  769 RMS= 0.55801E-03 Markov E=    -393.7020240     t=   500405.9
Qu     123627 E=     -393.7082886978 steps=  699 RMS= 0.88153E-03 Markov E=    -393.7020240     t=   500408.5
Qu     123628 E=     -395.1194486800 steps=  601 RMS= 0.92596E-03 Markov E=    -393.7082887     t=   500410.7
Qu     123629 E=     -395.2612119162 steps=  517 RMS= 0.92053E-03 Markov E=    -395.1194487     t=   500412.4
Qu     123630 E=     -394.4184696697 steps=  612 RMS= 0.47541E-03 Markov E=    -395.2612119     t=   500414.6
Qu     123631 E=     -385.7340284001 steps= 1258 RMS= 0.80931E-03 Markov E=    -394.4184697     t=   500420.1
Qu     123632 E=     -396.0903608176 steps=  614 RMS= 0.95845E-03 Markov E=    -394.4184697     t=   500422.2
Qu     123633 E=     -395.7638405120 steps=  645 RMS= 0.99372E-03 Markov E=    -396.0903608     t=   500424.6
Qu     123634 E=     -383.2520730439 steps=  600 RMS= 0.75079E-03 Markov E=    -395.7638405     t=   500426.8
Qu     123635 E=     -397.3372235136 steps= 1088 RMS= 0.91363E-03 Markov E=    -395.7638405     t=   500431.4
Qu     123636 E=     -391.0724984953 steps=  959 RMS= 0.63086E-03 Markov E=    -397.3372235     t=   500435.6
Qu     123637 E=     -382.8772624712 steps=  468 RMS= 0.96482E-03 Markov E=    -397.3372235     t=   500437.1
Qu     123638 E=     -396.4766533454 steps=  661 RMS= 0.92339E-03 Markov E=    -397.3372235     t=   500439.6
Qu     123639 E=     -395.7617726879 steps=  471 RMS= 0.77449E-03 Markov E=    -396.4766533     t=   500441.1
Qu     123640 E=     -395.7147774016 steps=  595 RMS= 0.86937E-03 Markov E=    -395.7617727     t=   500443.2
Qu     123641 E=     -396.3828494062 steps=  727 RMS= 0.97277E-03 Markov E=    -395.7617727     t=   500446.1
Qu     123642 E=     -396.4085440943 steps=  720 RMS= 0.92312E-03 Markov E=    -396.3828494     t=   500448.9
Qu     123643 E=     -396.3829675918 steps=  510 RMS= 0.86478E-03 Markov E=    -396.4085441     t=   500450.7
Qu     123644 E=     -397.4853837909 steps=  600 RMS= 0.74866E-03 Markov E=    -396.3829676     t=   500452.9
Qu     123645 E=     -397.4818104571 steps=  562 RMS= 0.97142E-03 Markov E=    -397.4853838     t=   500454.8
Qu     123646 E=     -386.5277249811 steps=  589 RMS= 0.93421E-03 Markov E=    -397.4818105     t=   500456.9
Qu     123647 E=     -398.7804012359 steps=  498 RMS= 0.86676E-03 Markov E=    -397.4818105     t=   500458.6
Qu     123648 E=     -397.4816393602 steps=  450 RMS= 0.89991E-03 Markov E=    -398.7804012     t=   500460.0
Qu     123649 E=     -398.6956282524 steps=  588 RMS= 0.75544E-03 Markov E=    -398.7804012     t=   500462.2
Qu     123650 E=     -394.6596638261 steps=  693 RMS= 0.78907E-03 Markov E=    -398.6956283     t=   500464.9
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     123651 E=     -397.9041255512 steps=  603 RMS= 0.84001E-03 Markov E=    -398.6956283     t=   500467.1
Qu     123652 E=     -398.7823141219 steps=  610 RMS= 0.88737E-03 Markov E=    -398.6956283     t=   500469.3
Qu     123653 E=     -379.5310037791 steps=  826 RMS= 0.87821E-03 Markov E=    -398.7823141     t=   500472.4
Qu     123654 E=     -399.8646745444 steps=  436 RMS= 0.94572E-03 Markov E=    -398.7823141     t=   500473.8
Qu     123655 E=     -389.1661925745 steps=  931 RMS= 0.71529E-03 Markov E=    -399.8646745     t=   500477.7
Qu     123656 E=     -397.8087506233 steps=  641 RMS= 0.51951E-03 Markov E=    -399.8646745     t=   500480.0
Qu     123657 E=     -388.4879117422 steps=  706 RMS= 0.89027E-03 Markov E=    -399.8646745     t=   500482.6
Qu     123658 E=     -388.3716782502 steps=  819 RMS= 0.77342E-03 Markov E=    -399.8646745     t=   500486.1
Qu     123659 E=     -394.6276504465 steps=  506 RMS= 0.98178E-03 Markov E=    -399.8646745     t=   500487.7
Qu     123660 E=     -393.1262802800 steps=  534 RMS= 0.95853E-03 Markov E=    -399.8646745     t=   500489.5
Qu     123661 E=     -399.0099894176 steps=  848 RMS= 0.95218E-03 Markov E=    -399.8646745     t=   500493.1
Qu     123662 E=     -399.9052101152 steps=  806 RMS= 0.88875E-03 Markov E=    -399.0099894     t=   500496.5
Qu     123663 E=     -399.2257841307 steps=  857 RMS= 0.86858E-03 Markov E=    -399.9052101     t=   500499.9
Qu     123664 E=     -400.7727275003 steps=  466 RMS= 0.88567E-03 Markov E=    -399.2257841     t=   500501.4
Qu     123665 E=     -386.9621924430 steps=  819 RMS= 0.91864E-03 Markov E=    -400.7727275     t=   500504.7
Qu     123666 E=     -400.7727551984 steps=  631 RMS= 0.86912E-03 Markov E=    -400.7727275     t=   500507.1
Qu     123667 E=     -384.5742603448 steps=  919 RMS= 0.91705E-03 Markov E=    -400.7727552     t=   500511.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123668  did not converge
Qu     123668 E=   405586.2255080888 steps= 9271 RMS= 0.11185E-01 Markov E=    -400.7727552     t=   500561.4
Qu     123669 E=     2093.5105728460 steps=  805 RMS= 0.93463E-03 Markov E=    -400.7727552     t=   500564.7
Qu     123670 E=     -391.2745029055 steps=  855 RMS= 0.76481E-03 Markov E=    -400.7727552     t=   500568.2
Qu     123671 E=     -391.5576096301 steps=  611 RMS= 0.93886E-03 Markov E=    -400.7727552     t=   500570.5
Qu     123672 E=     -382.8565033113 steps=  657 RMS= 0.71753E-03 Markov E=    -400.7727552     t=   500573.0
Qu     123673 E=     -400.7727537643 steps=  448 RMS= 0.86426E-03 Markov E=    -400.7727552     t=   500574.4
Qu     123674 E=     -398.3453291740 steps=  830 RMS= 0.62575E-03 Markov E=    -400.7727538     t=   500577.8
Qu     123675 E=     -363.5554944355 steps=  937 RMS= 0.81008E-03 Markov E=    -400.7727538     t=   500581.8
Qu     123676 E=     -400.8062775222 steps=  569 RMS= 0.93573E-03 Markov E=    -400.7727538     t=   500583.8
Qu     123677 E=     -391.4900333040 steps=  807 RMS= 0.93102E-03 Markov E=    -400.8062775     t=   500587.1
Qu     123678 E=     -400.7727469482 steps=  429 RMS= 0.98998E-03 Markov E=    -400.8062775     t=   500588.4
Qu     123679 E=     -400.7727368548 steps=  388 RMS= 0.92314E-03 Markov E=    -400.7727469     t=   500589.6
Qu     123680 E=     -395.0030789794 steps=  794 RMS= 0.54365E-03 Markov E=    -400.7727369     t=   500592.8
Qu     123681 E=     -390.1991289434 steps=  874 RMS= 0.83386E-03 Markov E=    -400.7727369     t=   500596.5
WARNING - Quench  123682  did not converge
Qu     123682 E=   600904.5735098390 steps=10000 RMS=  6.2470     Markov E=    -400.7727369     t=   500651.7
Qu     123683 E=     -391.9281076741 steps=  695 RMS= 0.73328E-03 Markov E=    -400.7727369     t=   500654.4
Qu     123684 E=     -400.7727486600 steps=  444 RMS= 0.86794E-03 Markov E=    -400.7727369     t=   500655.8
Qu     123685 E=     -400.7727605162 steps=  618 RMS= 0.88433E-03 Markov E=    -400.7727487     t=   500658.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123686  did not converge
Qu     123686 E=   751975.3269989311 steps=  420 RMS=  312.21     Markov E=    -400.7727605     t=   500660.1
THR    3 in SEG  1 has undergone CA inversion. IICD=    33
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     123687 E=     -398.8658012445 steps=  454 RMS= 0.79894E-03 Markov E=    -400.7727605     t=   500661.6
Qu     123688 E=     -400.7108756416 steps=  759 RMS= 0.71249E-03 Markov E=    -400.7727605     t=   500664.7
Qu     123689 E=     -383.9284512822 steps=  737 RMS= 0.95351E-03 Markov E=    -400.7108756     t=   500667.6
Qu     123690 E=     -400.7727242012 steps=  411 RMS= 0.89081E-03 Markov E=    -400.7108756     t=   500668.9
Qu     123691 E=     -400.5758092709 steps=  689 RMS= 0.94505E-03 Markov E=    -400.7727242     t=   500671.5
Qu     123692 E=     -382.3152617477 steps=  692 RMS= 0.98137E-03 Markov E=    -400.5758093     t=   500674.2
Qu     123693 E=     -389.9415768242 steps=  618 RMS= 0.90304E-03 Markov E=    -400.5758093     t=   500676.6
WARNING - Quench  123694  did not converge
Qu     123694 E=  1458379.3351399540 steps=10000 RMS=  2.6143     Markov E=    -400.5758093     t=   500731.0
Qu     123695 E=     -387.6417262615 steps=  826 RMS= 0.87527E-03 Markov E=    -400.5758093     t=   500734.3
Qu     123696 E=     -400.8207989124 steps=  714 RMS= 0.95091E-03 Markov E=    -400.5758093     t=   500737.1
Qu     123697 E=     -384.7545872660 steps=  700 RMS= 0.86204E-03 Markov E=    -400.8207989     t=   500739.8
Qu     123698 E=     -399.9908663111 steps=  852 RMS= 0.73836E-03 Markov E=    -400.8207989     t=   500743.4
Qu     123699 E=     -378.2370937506 steps=  878 RMS= 0.85136E-03 Markov E=    -399.9908663     t=   500747.0
Qu     123700 E=     -400.7727269390 steps=  449 RMS= 0.98664E-03 Markov E=    -399.9908663     t=   500748.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     123701 E=     -396.6960146078 steps=  407 RMS= 0.90498E-03 Markov E=    -400.7727269     t=   500749.7
Qu     123702 E=     -389.9026759517 steps=  722 RMS= 0.88006E-03 Markov E=    -400.7727269     t=   500752.6
Qu     123703 E=     -400.7727369447 steps=  550 RMS= 0.85057E-03 Markov E=    -400.7727269     t=   500754.5
Qu     123704 E=     -400.7741909701 steps=  636 RMS= 0.88374E-03 Markov E=    -400.7727369     t=   500756.9
Qu     123705 E=     -388.1504391501 steps=  837 RMS= 0.79576E-03 Markov E=    -400.7741910     t=   500760.3
Qu     123706 E=     -400.7727286977 steps=  461 RMS= 0.93988E-03 Markov E=    -400.7741910     t=   500761.7
Qu     123707 E=     -394.7098012719 steps=  615 RMS= 0.79980E-03 Markov E=    -400.7727287     t=   500764.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123708  did not converge
Qu     123708 E=     -380.6252482334 steps=  996 RMS= 0.18747     Markov E=    -400.7727287     t=   500768.2
Qu     123709 E=     -400.8176005129 steps=  424 RMS= 0.90232E-03 Markov E=    -400.7727287     t=   500769.5
Qu     123710 E=     -392.9429675514 steps=  727 RMS= 0.96947E-03 Markov E=    -400.8176005     t=   500772.3
WARNING - Quench  123711  did not converge
Qu     123711 E=  1024563.1203560980 steps=10000 RMS= 0.51511     Markov E=    -400.8176005     t=   500826.5
Qu     123712 E=     -385.9672699836 steps=  636 RMS= 0.77962E-03 Markov E=    -400.8176005     t=   500828.9
Qu     123713 E=     -399.0461690380 steps=  881 RMS= 0.78556E-03 Markov E=    -400.8176005     t=   500832.5
Qu     123714 E=     -392.8749859555 steps=  730 RMS= 0.76657E-03 Markov E=    -399.0461690     t=   500835.4
Qu     123715 E=     -383.2651842273 steps=  779 RMS= 0.97659E-03 Markov E=    -399.0461690     t=   500838.6
WARNING - Quench  123716  did not converge
Qu     123716 E=  1996518.2333545400 steps=10000 RMS=  2.4860     Markov E=    -399.0461690     t=   500893.0
Qu     123717 E=     -372.2183363400 steps=  583 RMS= 0.73140E-03 Markov E=    -399.0461690     t=   500895.2
Qu     123718 E=     -380.9842008062 steps=  961 RMS= 0.80970E-03 Markov E=    -399.0461690     t=   500899.2
Qu     123719 E=     -386.7232610798 steps=  534 RMS= 0.97112E-03 Markov E=    -399.0461690     t=   500901.1
Qu     123720 E=     -398.7203838435 steps=  992 RMS= 0.93685E-03 Markov E=    -399.0461690     t=   500905.6
Qu     123721 E=     -373.3603570096 steps=  807 RMS= 0.78592E-03 Markov E=    -398.7203838     t=   500908.9
Qu     123722 E=     -377.1313178030 steps= 1048 RMS= 0.79109E-03 Markov E=    -398.7203838     t=   500913.7
Qu     123723 E=     -391.1742736301 steps=  909 RMS= 0.71861E-03 Markov E=    -398.7203838     t=   500917.6
Qu     123724 E=     -395.6299795198 steps=  329 RMS= 0.85408E-03 Markov E=    -398.7203838     t=   500918.5
Qu     123725 E=     -388.2910278106 steps=  629 RMS= 0.96160E-03 Markov E=    -398.7203838     t=   500920.9
Qu     123726 E=     -395.6300610909 steps=  529 RMS= 0.83055E-03 Markov E=    -398.7203838     t=   500922.7
Qu     123727 E=     -385.7647273025 steps= 1035 RMS= 0.84465E-03 Markov E=    -398.7203838     t=   500927.2
Qu     123728 E=     -387.6847330124 steps=  836 RMS= 0.96049E-03 Markov E=    -398.7203838     t=   500930.7
Qu     123729 E=     -383.5707868900 steps=  829 RMS= 0.85791E-03 Markov E=    -398.7203838     t=   500934.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123730  did not converge
Qu     123730 E=     -390.0626927866 steps=  990 RMS= 0.89177E-02 Markov E=    -398.7203838     t=   500938.5
Qu     123731 E=     -377.8480777343 steps=  991 RMS= 0.87206E-03 Markov E=    -398.7203838     t=   500942.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123732  did not converge
Qu     123732 E=     -388.4332535746 steps=  978 RMS= 0.97544E-01 Markov E=    -398.7203838     t=   500947.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123733  did not converge
Qu     123733 E=   926425.4137164073 steps= 9114 RMS= 0.12453E-01 Markov E=    -398.7203838     t=   500996.9
Qu     123734 E=     -384.1863996051 steps=  824 RMS= 0.96385E-03 Markov E=    -398.7203838     t=   501000.4
Qu     123735 E=     -374.8524731430 steps=  752 RMS= 0.87203E-03 Markov E=    -398.7203838     t=   501003.4
Qu     123736 E=     -383.8630349929 steps=  939 RMS= 0.92916E-03 Markov E=    -398.7203838     t=   501007.4
Qu     123737 E=     -368.4127875296 steps=  901 RMS= 0.92289E-03 Markov E=    -398.7203838     t=   501011.2
Qu     123738 E=     -395.3643729034 steps=  568 RMS= 0.89718E-03 Markov E=    -398.7203838     t=   501013.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123739  did not converge
Qu     123739 E=     -381.1450882947 steps=  987 RMS= 0.21905E+06 Markov E=    -398.7203838     t=   501017.4
Qu     123740 E=     -384.2798640591 steps=  813 RMS= 0.98634E-03 Markov E=    -398.7203838     t=   501020.6
Qu     123741 E=     -391.8936403795 steps=  835 RMS= 0.78526E-03 Markov E=    -398.7203838     t=   501024.0
Qu     123742 E=     -397.6697090272 steps=  372 RMS= 0.86493E-03 Markov E=    -398.7203838     t=   501025.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123743  did not converge
Qu     123743 E=     2347.5766440285 steps=  182 RMS=  17847.     Markov E=    -397.6697090     t=   501027.8
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     123744 E=     -379.9396081792 steps=  816 RMS= 0.78847E-03 Markov E=    -397.6697090     t=   501031.0
Qu     123745 E=     -387.8180141979 steps=  849 RMS= 0.78505E-03 Markov E=    -397.6697090     t=   501034.5
Qu     123746 E=     -400.5969383240 steps=  938 RMS= 0.77512E-03 Markov E=    -397.6697090     t=   501038.6
Qu     123747 E=     -388.5019422702 steps=  822 RMS= 0.90380E-03 Markov E=    -400.5969383     t=   501042.0
Qu     123748 E=     -386.0902920972 steps=  836 RMS= 0.99944E-03 Markov E=    -400.5969383     t=   501045.5
Qu     123749 E=     -374.7520676452 steps=  931 RMS= 0.85061E-03 Markov E=    -400.5969383     t=   501049.4
Qu     123750 E=     -385.7411379772 steps=  707 RMS= 0.74981E-03 Markov E=    -400.5969383     t=   501052.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     123751 E=     -392.5879733522 steps=  855 RMS= 0.95789E-03 Markov E=    -400.5969383     t=   501055.9
Qu     123752 E=     -393.7101103076 steps= 1101 RMS= 0.89081E-03 Markov E=    -400.5969383     t=   501060.7
WARNING - Quench  123753  did not converge
Qu     123753 E=   923536.9079785101 steps=10000 RMS= 0.39718     Markov E=    -400.5969383     t=   501116.9
Qu     123754 E=     -385.5219644831 steps=  705 RMS= 0.97977E-03 Markov E=    -400.5969383     t=   501119.8
Qu     123755 E=     -382.9673971118 steps=  909 RMS= 0.96179E-03 Markov E=    -400.5969383     t=   501123.6
Qu     123756 E=     -390.5379677962 steps=  925 RMS= 0.48572E-03 Markov E=    -400.5969383     t=   501127.6
Qu     123757 E=     -378.8578001648 steps=  687 RMS= 0.99592E-03 Markov E=    -400.5969383     t=   501130.2
Qu     123758 E=     -380.6910593408 steps= 1193 RMS= 0.64740E-03 Markov E=    -400.5969383     t=   501135.5
Qu     123759 E=     -384.3046035661 steps=  697 RMS= 0.97665E-03 Markov E=    -400.5969383     t=   501138.2
Qu     123760 E=     -390.5606095289 steps= 1459 RMS= 0.53341E-03 Markov E=    -400.5969383     t=   501145.1
Qu     123761 E=     -381.6830342390 steps=  990 RMS= 0.63323E-03 Markov E=    -400.5969383     t=   501149.2
Qu     123762 E=     -392.7477250215 steps=  572 RMS= 0.90698E-03 Markov E=    -400.5969383     t=   501151.3
Qu     123763 E=     -394.5424644996 steps=  612 RMS= 0.93723E-03 Markov E=    -400.5969383     t=   501153.6
Qu     123764 E=     -394.3011042395 steps=  922 RMS= 0.71513E-03 Markov E=    -400.5969383     t=   501157.7
Qu     123765 E=     -383.8238736192 steps=  683 RMS= 0.70514E-03 Markov E=    -400.5969383     t=   501160.3
Qu     123766 E=     -398.4917611245 steps=  423 RMS= 0.94813E-03 Markov E=    -400.5969383     t=   501161.7
Qu     123767 E=     -383.4031024454 steps=  498 RMS= 0.99889E-03 Markov E=    -400.5969383     t=   501163.3
Qu     123768 E=     -395.7693737786 steps=  719 RMS= 0.84776E-03 Markov E=    -400.5969383     t=   501166.2
Qu     123769 E=     -383.6923256481 steps=  801 RMS= 0.93590E-03 Markov E=    -400.5969383     t=   501169.4
Qu     123770 E=     -389.6252469618 steps= 1138 RMS= 0.91144E-03 Markov E=    -400.5969383     t=   501174.5
Qu     123771 E=     -385.8443004430 steps=  555 RMS= 0.96914E-03 Markov E=    -400.5969383     t=   501176.5
Qu     123772 E=     -395.7694038306 steps=  594 RMS= 0.91542E-03 Markov E=    -400.5969383     t=   501178.7
Qu     123773 E=     -395.7687137798 steps=  621 RMS= 0.89365E-03 Markov E=    -400.5969383     t=   501181.1
Qu     123774 E=     -385.0117633338 steps= 1042 RMS= 0.47996E-03 Markov E=    -400.5969383     t=   501185.6
Qu     123775 E=     -382.6834307009 steps=  655 RMS= 0.67167E-03 Markov E=    -400.5969383     t=   501188.0
Qu     123776 E=     -395.4222002744 steps= 1074 RMS= 0.98211E-03 Markov E=    -400.5969383     t=   501192.9
Qu     123777 E=     -390.9714095217 steps=  636 RMS= 0.88903E-03 Markov E=    -400.5969383     t=   501195.3
Qu     123778 E=     -392.7476922075 steps=  708 RMS= 0.86823E-03 Markov E=    -400.5969383     t=   501198.4
Qu     123779 E=     -380.0288337099 steps=  737 RMS= 0.95509E-03 Markov E=    -400.5969383     t=   501201.2
Qu     123780 E=     -386.2651662399 steps=  551 RMS= 0.84472E-03 Markov E=    -400.5969383     t=   501203.2
Qu     123781 E=     -382.4808769202 steps=  743 RMS= 0.81248E-03 Markov E=    -400.5969383     t=   501206.2
Qu     123782 E=     2981.8192905844 steps= 1256 RMS= 0.82415E-03 Markov E=    -400.5969383     t=   501212.0
Qu     123783 E=     -381.9259142054 steps=  809 RMS= 0.88868E-03 Markov E=    -400.5969383     t=   501215.2
Qu     123784 E=     -377.8301009264 steps=  844 RMS= 0.93773E-03 Markov E=    -400.5969383     t=   501218.7
Qu     123785 E=   161544.4927809148 steps= 5327 RMS= 0.96140E-03 Markov E=    -400.5969383     t=   501247.2
Qu     123786 E=     -385.7510598848 steps= 1073 RMS= 0.70329E-03 Markov E=    -400.5969383     t=   501252.1
Qu     123787 E=     -395.6509655742 steps=  689 RMS= 0.64831E-03 Markov E=    -400.5969383     t=   501254.9
Qu     123788 E=     -384.6551043235 steps=  961 RMS= 0.78763E-03 Markov E=    -400.5969383     t=   501259.0
Qu     123789 E=     -380.6430825176 steps=  727 RMS= 0.76752E-03 Markov E=    -400.5969383     t=   501262.0
Qu     123790 E=     2111.4984399934 steps= 1182 RMS= 0.85988E-03 Markov E=    -400.5969383     t=   501267.6
Qu     123791 E=     -391.4988165302 steps=  623 RMS= 0.83090E-03 Markov E=    -400.5969383     t=   501270.0
Qu     123792 E=     -381.8284878008 steps=  802 RMS= 0.56742E-03 Markov E=    -400.5969383     t=   501273.4
Qu     123793 E=     -390.6927823666 steps= 1004 RMS= 0.65235E-03 Markov E=    -400.5969383     t=   501278.0
Qu     123794 E=     -369.2092902225 steps= 1021 RMS= 0.88559E-03 Markov E=    -400.5969383     t=   501282.6
Qu     123795 E=     -390.9714236086 steps=  750 RMS= 0.91190E-03 Markov E=    -400.5969383     t=   501285.6
Qu     123796 E=     -379.5097076808 steps=  988 RMS= 0.93425E-03 Markov E=    -400.5969383     t=   501289.8
Qu     123797 E=     -379.2513921536 steps=  698 RMS= 0.99638E-03 Markov E=    -400.5969383     t=   501292.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123798  did not converge
Qu     123798 E=     -387.8559549481 steps=  993 RMS=  6.8281     Markov E=    -400.5969383     t=   501296.7
Qu     123799 E=     2097.6450876886 steps=  873 RMS= 0.67355E-03 Markov E=    -400.5969383     t=   501300.3
Qu     123800 E=     -389.7270029398 steps=  522 RMS= 0.70448E-03 Markov E=    -400.5969383     t=   501302.2
Acceptance ratio for previous     50 steps=  0.0000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123801  did not converge
Qu     123801 E=     -387.4989981181 steps=  991 RMS= 0.21979E-02 Markov E=    -400.5969383     t=   501306.8
Qu     123802 E=     -376.4189610103 steps=  821 RMS= 0.62317E-03 Markov E=    -400.5969383     t=   501310.1
Qu     123803 E=     -387.4454482147 steps=  978 RMS= 0.90959E-03 Markov E=    -400.5969383     t=   501314.4
Qu     123804 E=     -392.2896487986 steps=  839 RMS= 0.97604E-03 Markov E=    -400.5969383     t=   501317.9
Qu     123805 E=     -378.6345765313 steps=  644 RMS= 0.88684E-03 Markov E=    -400.5969383     t=   501320.4
Qu     123806 E=     -382.5742006628 steps=  966 RMS= 0.72927E-03 Markov E=    -400.5969383     t=   501324.5
Qu     123807 E=     -385.5360222253 steps=  558 RMS= 0.96201E-03 Markov E=    -400.5969383     t=   501326.6
Qu     123808 E=     -392.7477073056 steps=  538 RMS= 0.93643E-03 Markov E=    -400.5969383     t=   501328.5
Qu     123809 E=     -395.7693588349 steps=  615 RMS= 0.96355E-03 Markov E=    -400.5969383     t=   501330.9
Qu     123810 E=     -389.6808160975 steps= 1185 RMS= 0.76597E-03 Markov E=    -400.5969383     t=   501336.2
Qu     123811 E=     -365.6027742671 steps=  846 RMS= 0.91376E-03 Markov E=    -400.5969383     t=   501339.8
Qu     123812 E=     -398.0975884740 steps=  775 RMS= 0.89633E-03 Markov E=    -400.5969383     t=   501343.0
Qu     123813 E=     -391.4987486584 steps=  881 RMS= 0.77007E-03 Markov E=    -400.5969383     t=   501346.7
Qu     123814 E=     -382.6904551742 steps=  872 RMS= 0.87715E-03 Markov E=    -400.5969383     t=   501350.2
Qu     123815 E=     -394.7584820830 steps=  710 RMS= 0.99721E-03 Markov E=    -400.5969383     t=   501353.1
WARNING - Quench  123816  did not converge
Qu     123816 E=   976181.2968700869 steps=10000 RMS=  4.8302     Markov E=    -400.5969383     t=   501406.5
Qu     123817 E=     -367.6276087115 steps= 1104 RMS= 0.47569E-03 Markov E=    -400.5969383     t=   501411.4
Qu     123818 E=     -392.2175470059 steps=  780 RMS= 0.94913E-03 Markov E=    -400.5969383     t=   501414.6
Qu     123819 E=     -400.5966292088 steps=  468 RMS= 0.96087E-03 Markov E=    -400.5969383     t=   501416.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123820  did not converge
Qu     123820 E=     -384.6228418010 steps=  990 RMS= 0.12717E-01 Markov E=    -400.5966292     t=   501420.4
Qu     123821 E=     -400.5966232195 steps=  513 RMS= 0.98058E-03 Markov E=    -400.5966292     t=   501422.1
Qu     123822 E=     2095.5934269216 steps=  547 RMS= 0.99990E-03 Markov E=    -400.5966232     t=   501424.1
Qu     123823 E=     -383.6930967671 steps=  750 RMS= 0.81713E-03 Markov E=    -400.5966232     t=   501427.0
Qu     123824 E=     2987.4305832095 steps=  760 RMS= 0.90591E-03 Markov E=    -400.5966232     t=   501430.0
Qu     123825 E=     -382.3605482548 steps=  644 RMS= 0.87264E-03 Markov E=    -400.5966232     t=   501432.4
Qu     123826 E=     -395.4385951608 steps=  753 RMS= 0.72049E-03 Markov E=    -400.5966232     t=   501435.4
Qu     123827 E=     -383.0478555084 steps=  587 RMS= 0.93854E-03 Markov E=    -400.5966232     t=   501437.6
Qu     123828 E=     -389.6400972004 steps=  771 RMS= 0.87987E-03 Markov E=    -400.5966232     t=   501440.7
Qu     123829 E=     -391.0722418017 steps=  496 RMS= 0.84271E-03 Markov E=    -400.5966232     t=   501442.4
Qu     123830 E=     -379.9209506589 steps=  585 RMS= 0.94676E-03 Markov E=    -400.5966232     t=   501444.5
Qu     123831 E=     -395.7693969499 steps=  511 RMS= 0.88549E-03 Markov E=    -400.5966232     t=   501446.2
Qu     123832 E=     -379.9280400776 steps=  530 RMS= 0.97734E-03 Markov E=    -400.5966232     t=   501448.1
Qu     123833 E=     -384.4870593302 steps=  665 RMS= 0.98718E-03 Markov E=    -400.5966232     t=   501450.7
Qu     123834 E=     -389.1410209073 steps=  692 RMS= 0.96770E-03 Markov E=    -400.5966232     t=   501453.5
Qu     123835 E=     -400.5966478176 steps=  589 RMS= 0.83469E-03 Markov E=    -400.5966232     t=   501455.8
Qu     123836 E=     -364.8853040353 steps=  660 RMS= 0.79464E-03 Markov E=    -400.5966478     t=   501458.4
Qu     123837 E=     -400.5966466340 steps=  443 RMS= 0.90646E-03 Markov E=    -400.5966478     t=   501459.8
Qu     123838 E=     -396.5884456749 steps=  456 RMS= 0.95613E-03 Markov E=    -400.5966466     t=   501461.3
Qu     123839 E=     -400.5966363707 steps=  393 RMS= 0.71462E-03 Markov E=    -400.5966466     t=   501462.4
Qu     123840 E=     -395.7694031042 steps=  463 RMS= 0.84752E-03 Markov E=    -400.5966364     t=   501463.9
Qu     123841 E=     -395.5760856040 steps=  585 RMS= 0.79747E-03 Markov E=    -400.5966364     t=   501466.1
Qu     123842 E=     -366.6427012883 steps=  791 RMS= 0.90913E-03 Markov E=    -400.5966364     t=   501469.0
Qu     123843 E=     -383.6761669380 steps=  760 RMS= 0.89230E-03 Markov E=    -400.5966364     t=   501471.9
Qu     123844 E=     -383.7630196085 steps=  649 RMS= 0.51540E-03 Markov E=    -400.5966364     t=   501474.4
Qu     123845 E=     -374.1925671309 steps=  672 RMS= 0.92284E-03 Markov E=    -400.5966364     t=   501476.9
Qu     123846 E=     -387.3249867897 steps=  719 RMS= 0.96907E-03 Markov E=    -400.5966364     t=   501479.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123847  did not converge
Qu     123847 E=     -391.5706073274 steps=  996 RMS=  4.7796     Markov E=    -400.5966364     t=   501484.0
Qu     123848 E=     -397.0262417967 steps=  650 RMS= 0.95762E-03 Markov E=    -400.5966364     t=   501486.6
Qu     123849 E=     -385.2298382175 steps=  686 RMS= 0.91506E-03 Markov E=    -400.5966364     t=   501489.2
Qu     123850 E=     2998.6454810360 steps=  698 RMS= 0.89923E-03 Markov E=    -400.5966364     t=   501491.9
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     123851 E=     -395.6898793357 steps=  829 RMS= 0.99481E-03 Markov E=    -400.5966364     t=   501495.3
Qu     123852 E=     2116.1038110567 steps=  807 RMS= 0.96222E-03 Markov E=    -400.5966364     t=   501498.6
Qu     123853 E=     -399.5864630253 steps=  348 RMS= 0.94034E-03 Markov E=    -400.5966364     t=   501499.6
Qu     123854 E=     -384.0954741369 steps=  761 RMS= 0.80528E-03 Markov E=    -399.5864630     t=   501502.7
Qu     123855 E=     -390.6153684300 steps=  838 RMS= 0.86492E-03 Markov E=    -399.5864630     t=   501506.2
Qu     123856 E=     -358.5715184349 steps=  618 RMS= 0.69071E-03 Markov E=    -399.5864630     t=   501508.5
Qu     123857 E=     -399.5864671386 steps=  282 RMS= 0.78958E-03 Markov E=    -399.5864630     t=   501509.2
Qu     123858 E=     -394.6024903070 steps=  401 RMS= 0.94373E-03 Markov E=    -399.5864671     t=   501510.4
Qu     123859 E=     -383.1730486882 steps=  738 RMS= 0.83851E-03 Markov E=    -399.5864671     t=   501513.3
Qu     123860 E=     -394.2617617969 steps=  950 RMS= 0.70349E-03 Markov E=    -399.5864671     t=   501517.4
Qu     123861 E=     -382.0358632876 steps=  739 RMS= 0.88627E-03 Markov E=    -399.5864671     t=   501520.4
Qu     123862 E=     -385.3314606406 steps=  929 RMS= 0.60297E-03 Markov E=    -399.5864671     t=   501524.4
Qu     123863 E=     -378.7530746158 steps=  411 RMS= 0.98448E-03 Markov E=    -399.5864671     t=   501525.6
Qu     123864 E=     2104.5298394885 steps=  590 RMS= 0.94280E-03 Markov E=    -399.5864671     t=   501527.8
Qu     123865 E=     -396.9245533555 steps=  353 RMS= 0.90666E-03 Markov E=    -399.5864671     t=   501528.9
Qu     123866 E=     -395.4254176065 steps=  436 RMS= 0.85619E-03 Markov E=    -396.9245534     t=   501530.2
Qu     123867 E=     -382.5788790834 steps=  708 RMS= 0.98175E-03 Markov E=    -396.9245534     t=   501532.9
Qu     123868 E=     -388.8802523502 steps=  641 RMS= 0.97663E-03 Markov E=    -396.9245534     t=   501535.4
Qu     123869 E=     -380.6201844479 steps=  901 RMS= 0.91487E-03 Markov E=    -396.9245534     t=   501539.1
Qu     123870 E=     -386.7611516206 steps=  636 RMS= 0.97603E-03 Markov E=    -396.9245534     t=   501541.5
Qu     123871 E=     -381.5116900268 steps=  642 RMS= 0.77611E-03 Markov E=    -396.9245534     t=   501543.9
Qu     123872 E=     -383.3604894302 steps=  711 RMS= 0.99910E-03 Markov E=    -396.9245534     t=   501546.7
Qu     123873 E=     -386.0988749689 steps=  681 RMS= 0.96504E-03 Markov E=    -396.9245534     t=   501549.5
Qu     123874 E=     -398.2399866559 steps=  620 RMS= 0.80196E-03 Markov E=    -396.9245534     t=   501552.0
Qu     123875 E=     -380.5210812417 steps=  752 RMS= 0.93017E-03 Markov E=    -398.2399867     t=   501555.1
Qu     123876 E=     -384.9646788763 steps=  573 RMS= 0.84757E-03 Markov E=    -398.2399867     t=   501557.1
Qu     123877 E=     -382.4048233196 steps=  458 RMS= 0.64092E-03 Markov E=    -398.2399867     t=   501558.6
Qu     123878 E=     -383.1747641006 steps=  764 RMS= 0.59219E-03 Markov E=    -398.2399867     t=   501561.7
Qu     123879 E=     -388.2125003412 steps=  517 RMS= 0.73555E-03 Markov E=    -398.2399867     t=   501563.6
Qu     123880 E=     -389.5504723868 steps=  568 RMS= 0.95562E-03 Markov E=    -398.2399867     t=   501565.7
Qu     123881 E=     -385.5936498967 steps=  704 RMS= 0.90111E-03 Markov E=    -398.2399867     t=   501568.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123882  did not converge
Qu     123882 E=   550053.5498891249 steps= 9239 RMS= 0.64643E-02 Markov E=    -398.2399867     t=   501618.4
Qu     123883 E=     -387.2817656281 steps=  402 RMS= 0.78425E-03 Markov E=    -398.2399867     t=   501619.6
Qu     123884 E=     -389.9883044824 steps=  556 RMS= 0.94822E-03 Markov E=    -398.2399867     t=   501621.7
Qu     123885 E=     -389.9883606681 steps=  727 RMS= 0.80015E-03 Markov E=    -398.2399867     t=   501624.6
Qu     123886 E=     -377.2484523235 steps=  837 RMS= 0.86466E-03 Markov E=    -398.2399867     t=   501628.2
Qu     123887 E=     -379.4894158879 steps=  804 RMS= 0.96041E-03 Markov E=    -398.2399867     t=   501631.5
WARNING - Quench  123888  did not converge
Qu     123888 E=   603855.0101430586 steps=10000 RMS= 0.49188     Markov E=    -398.2399867     t=   501687.2
TRP   4 in SEG  1 has failed the amide bond check with angle63.898 IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     123889 E=     -385.8748525535 steps=  765 RMS= 0.66129E-03 Markov E=    -398.2399867     t=   501690.4
Qu     123890 E=     -390.8063706105 steps=  964 RMS= 0.82735E-03 Markov E=    -398.2399867     t=   501694.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123891  did not converge
Qu     123891 E=     -379.8123362282 steps=  994 RMS= 0.29403E-01 Markov E=    -398.2399867     t=   501698.6
Qu     123892 E=     -388.8337470330 steps=  509 RMS= 0.99071E-03 Markov E=    -398.2399867     t=   501700.4
Qu     123893 E=     -392.5625178426 steps=  383 RMS= 0.69622E-03 Markov E=    -398.2399867     t=   501701.5
Qu     123894 E=     -385.6890992362 steps=  454 RMS= 0.89481E-03 Markov E=    -398.2399867     t=   501703.0
Qu     123895 E=     -385.7038322172 steps=  800 RMS= 0.86813E-03 Markov E=    -398.2399867     t=   501706.4
Qu     123896 E=     -382.9379395241 steps=  602 RMS= 0.94801E-03 Markov E=    -398.2399867     t=   501708.7
Qu     123897 E=     -393.7600766691 steps=  916 RMS= 0.84021E-03 Markov E=    -398.2399867     t=   501712.6
Qu     123898 E=     -381.6619085033 steps=  787 RMS= 0.84721E-03 Markov E=    -398.2399867     t=   501715.8
Qu     123899 E=     -389.4606123386 steps=  361 RMS= 0.91329E-03 Markov E=    -398.2399867     t=   501716.9
Qu     123900 E=     -391.9558341713 steps=  695 RMS= 0.87719E-03 Markov E=    -398.2399867     t=   501719.7
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     123901 E=     -398.2399798278 steps=  409 RMS= 0.95070E-03 Markov E=    -398.2399867     t=   501721.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123902  did not converge
Qu     123902 E=  2368424.4906631940 steps= 8113 RMS= 0.17216E-01 Markov E=    -398.2399798     t=   501766.5
Qu     123903 E=     -398.2399796258 steps=  294 RMS= 0.83341E-03 Markov E=    -398.2399798     t=   501767.3
Qu     123904 E=     -397.1112800079 steps=  710 RMS= 0.76565E-03 Markov E=    -398.2399796     t=   501770.3
Qu     123905 E=     -384.1547126943 steps=  647 RMS= 0.88745E-03 Markov E=    -398.2399796     t=   501772.8
Qu     123906 E=     -387.7930064081 steps=  477 RMS= 0.97217E-03 Markov E=    -398.2399796     t=   501774.4
Qu     123907 E=     -393.0294755072 steps=  808 RMS= 0.76747E-03 Markov E=    -398.2399796     t=   501777.9
Qu     123908 E=     -399.7677864983 steps=  715 RMS= 0.79238E-03 Markov E=    -398.2399796     t=   501780.8
Qu     123909 E=     -391.8220710134 steps=  356 RMS= 0.71556E-03 Markov E=    -399.7677865     t=   501781.9
Qu     123910 E=     -383.0206492099 steps=  665 RMS= 0.64318E-03 Markov E=    -399.7677865     t=   501784.4
Qu     123911 E=     2993.7552506603 steps= 1120 RMS= 0.74763E-03 Markov E=    -399.7677865     t=   501789.3
Qu     123912 E=     -371.3836150656 steps=  605 RMS= 0.93814E-03 Markov E=    -399.7677865     t=   501791.6
Qu     123913 E=     -400.1017518447 steps=  517 RMS= 0.83305E-03 Markov E=    -399.7677865     t=   501793.5
Qu     123914 E=     -391.6827268852 steps=  723 RMS= 0.81720E-03 Markov E=    -400.1017518     t=   501796.4
Qu     123915 E=     -400.1017559984 steps=  465 RMS= 0.88365E-03 Markov E=    -400.1017518     t=   501797.9
Qu     123916 E=     -381.5459580360 steps=  595 RMS= 0.75303E-03 Markov E=    -400.1017560     t=   501800.0
Qu     123917 E=   151314.1687827136 steps= 3634 RMS= 0.79699E-03 Markov E=    -400.1017560     t=   501819.0
Qu     123918 E=     -400.1017636979 steps=  621 RMS= 0.91504E-03 Markov E=    -400.1017560     t=   501821.3
Qu     123919 E=     -400.1960657975 steps=  681 RMS= 0.91033E-03 Markov E=    -400.1017637     t=   501824.0
Qu     123920 E=     -387.5661496135 steps=  545 RMS= 0.87385E-03 Markov E=    -400.1960658     t=   501825.9
Qu     123921 E=     3277.4041423724 steps=  519 RMS= 0.86787E-03 Markov E=    -400.1960658     t=   501827.7
Qu     123922 E=     -391.5780892737 steps=  717 RMS= 0.88479E-03 Markov E=    -400.1960658     t=   501830.5
Qu     123923 E=     -400.1016937258 steps=  280 RMS= 0.93942E-03 Markov E=    -400.1960658     t=   501831.3
Qu     123924 E=     -400.1017437420 steps=  587 RMS= 0.95437E-03 Markov E=    -400.1016937     t=   501833.5
Qu     123925 E=     -384.9306059465 steps=  398 RMS= 0.99554E-03 Markov E=    -400.1017437     t=   501834.7
Qu     123926 E=     -390.8525354891 steps=  762 RMS= 0.78539E-03 Markov E=    -400.1017437     t=   501837.8
Qu     123927 E=     -384.6966634645 steps=  787 RMS= 0.64314E-03 Markov E=    -400.1017437     t=   501840.9
Qu     123928 E=     -400.5786310181 steps=  369 RMS= 0.94083E-03 Markov E=    -400.1017437     t=   501842.0
Qu     123929 E=     -385.2628674200 steps=  723 RMS= 0.76473E-03 Markov E=    -400.5786310     t=   501844.9
Qu     123930 E=     3292.3016861924 steps=  828 RMS= 0.79120E-03 Markov E=    -400.5786310     t=   501848.3
Qu     123931 E=     -392.4088181161 steps=  433 RMS= 0.69796E-03 Markov E=    -400.5786310     t=   501849.6
Qu     123932 E=     -400.0453216661 steps=  375 RMS= 0.99321E-03 Markov E=    -400.5786310     t=   501850.8
Qu     123933 E=     -392.4767696670 steps=  785 RMS= 0.98731E-03 Markov E=    -400.0453217     t=   501854.0
Qu     123934 E=     -399.7441171831 steps=  321 RMS= 0.99390E-03 Markov E=    -400.0453217     t=   501854.8
Qu     123935 E=     -396.2819432768 steps=  786 RMS= 0.90262E-03 Markov E=    -399.7441172     t=   501858.1
Qu     123936 E=     -381.2660414770 steps=  729 RMS= 0.76183E-03 Markov E=    -399.7441172     t=   501861.0
Qu     123937 E=     -367.0214039316 steps=  489 RMS= 0.99211E-03 Markov E=    -399.7441172     t=   501862.6
Qu     123938 E=     -385.8542706032 steps= 1054 RMS= 0.91285E-03 Markov E=    -399.7441172     t=   501867.4
Qu     123939 E=     -385.6663706306 steps=  839 RMS= 0.66542E-03 Markov E=    -399.7441172     t=   501870.9
Qu     123940 E=     -384.3618445101 steps=  595 RMS= 0.73252E-03 Markov E=    -399.7441172     t=   501873.1
Qu     123941 E=     -384.8939988971 steps=  509 RMS= 0.98629E-03 Markov E=    -399.7441172     t=   501874.9
Qu     123942 E=     -393.5327320765 steps=  782 RMS= 0.64732E-03 Markov E=    -399.7441172     t=   501878.1
Qu     123943 E=     -399.7441560483 steps=  483 RMS= 0.98288E-03 Markov E=    -399.7441172     t=   501879.7
Qu     123944 E=     -386.9103225414 steps=  497 RMS= 0.88795E-03 Markov E=    -399.7441560     t=   501881.4
Qu     123945 E=     -383.7139232713 steps=  505 RMS= 0.94285E-03 Markov E=    -399.7441560     t=   501883.1
Qu     123946 E=     -380.2599900752 steps=  650 RMS= 0.99999E-03 Markov E=    -399.7441560     t=   501885.6
Qu     123947 E=     -381.5146424769 steps=  418 RMS= 0.83341E-03 Markov E=    -399.7441560     t=   501886.8
Qu     123948 E=     -397.9722503634 steps=  501 RMS= 0.99870E-03 Markov E=    -399.7441560     t=   501888.5
Qu     123949 E=     -381.2961287736 steps=  699 RMS= 0.99856E-03 Markov E=    -399.7441560     t=   501891.3
Qu     123950 E=     -391.5794261220 steps=  509 RMS= 0.90158E-03 Markov E=    -399.7441560     t=   501893.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     123951 E=     -382.6959152936 steps=  778 RMS= 0.76512E-03 Markov E=    -399.7441560     t=   501896.2
Qu     123952 E=     -385.3845856475 steps=  782 RMS= 0.62906E-03 Markov E=    -399.7441560     t=   501899.3
Qu     123953 E=     -394.2507444920 steps=  558 RMS= 0.86658E-03 Markov E=    -399.7441560     t=   501901.4
Qu     123954 E=     -388.2732948187 steps=  579 RMS= 0.98385E-03 Markov E=    -399.7441560     t=   501903.5
Qu     123955 E=     -400.5786512857 steps=  653 RMS= 0.83047E-03 Markov E=    -399.7441560     t=   501906.0
Qu     123956 E=     -400.5796969265 steps=  752 RMS= 0.90212E-03 Markov E=    -400.5786513     t=   501909.1
Qu     123957 E=     -390.8525509296 steps=  435 RMS= 0.66787E-03 Markov E=    -400.5796969     t=   501910.5
Qu     123958 E=     -400.5786324563 steps=  414 RMS= 0.74996E-03 Markov E=    -400.5796969     t=   501911.8
Qu     123959 E=     -389.5902055788 steps=  786 RMS= 0.97880E-03 Markov E=    -400.5786325     t=   501915.1
Qu     123960 E=     -384.6550551289 steps=  475 RMS= 0.90343E-03 Markov E=    -400.5786325     t=   501916.6
Qu     123961 E=     -399.0519429473 steps=  494 RMS= 0.92884E-03 Markov E=    -400.5786325     t=   501918.3
Qu     123962 E=     -400.8028733990 steps=  670 RMS= 0.64576E-03 Markov E=    -399.0519429     t=   501921.0
Qu     123963 E=     -386.1797742759 steps=  451 RMS= 0.82107E-03 Markov E=    -400.8028734     t=   501922.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  123964  did not converge
Qu     123964 E=     -383.0807924274 steps=  995 RMS=  207.12     Markov E=    -400.8028734     t=   501926.8
Qu     123965 E=     -400.1017385440 steps=  517 RMS= 0.92118E-03 Markov E=    -400.8028734     t=   501928.6
Qu     123966 E=     -389.4302945860 steps=  698 RMS= 0.66325E-03 Markov E=    -400.8028734     t=   501931.5
Qu     123967 E=     -400.2660887285 steps=  345 RMS= 0.86416E-03 Markov E=    -400.8028734     t=   501932.4
Qu     123968 E=     -390.2623289108 steps=  525 RMS= 0.83563E-03 Markov E=    -400.8028734     t=   501934.3
Qu     123969 E=     -391.8458222173 steps=  436 RMS= 0.94393E-03 Markov E=    -400.8028734     t=   501935.7
Qu     123970 E=     -369.9598244364 steps=  505 RMS= 0.92232E-03 Markov E=    -400.8028734     t=   501937.5
Qu     123971 E=     3267.8687674440 steps=  825 RMS= 0.91519E-03 Markov E=    -400.8028734     t=   501941.0
Qu     123972 E=     -400.8028728919 steps=  829 RMS= 0.93725E-03 Markov E=    -400.8028734     t=   501944.5
Qu     123973 E=     -386.6405126231 steps=  414 RMS= 0.97557E-03 Markov E=    -400.8028729     t=   501945.8
Qu     123974 E=     -396.2600643341 steps=  797 RMS= 0.93579E-03 Markov E=    -400.8028729     t=   501949.0
Qu     123975 E=     -391.8456696603 steps=  753 RMS= 0.94078E-03 Markov E=    -400.8028729     t=   501952.1
Qu     123976 E=     -394.2580610787 steps=  736 RMS= 0.84354E-03 Markov E=    -400.8028729     t=   501955.1
Qu     123977 E=     -393.7555216329 steps=  470 RMS= 0.77256E-03 Markov E=    -400.8028729     t=   501956.6
Qu     123978 E=     -382.5410251436 steps=  449 RMS= 0.93473E-03 Markov E=    -400.8028729     t=   501958.0
Qu     123979 E=     -403.1572386160 steps=  722 RMS= 0.89886E-03 Markov E=    -400.8028729     t=   501960.9
Qu     123980 E=     -382.0809410731 steps=  903 RMS= 0.59080E-03 Markov E=    -403.1572386     t=   501964.7
Qu     123981 E=     -393.4288087387 steps=  455 RMS= 0.89850E-03 Markov E=    -403.1572386     t=   501966.2
Qu     123982 E=     -391.7450191479 steps=  883 RMS= 0.74547E-03 Markov E=    -403.1572386     t=   501969.9
Qu     123983 E=     -391.6879854079 steps=  657 RMS= 0.93907E-03 Markov E=    -403.1572386     t=   501972.5
WARNING - Quench  123984  did not converge
Qu     123984 E=   404322.3719468781 steps=10000 RMS= 0.77709E-01 Markov E=    -403.1572386     t=   502027.5
Qu     123985 E=     -397.3860772021 steps=  798 RMS= 0.94681E-03 Markov E=    -403.1572386     t=   502030.8
Qu     123986 E=     -400.7671288919 steps=  657 RMS= 0.88079E-03 Markov E=    -403.1572386     t=   502033.3
Qu     123987 E=     -403.1566649426 steps=  383 RMS= 0.75819E-03 Markov E=    -403.1572386     t=   502034.5
Qu     123988 E=     -376.2879560887 steps=  967 RMS= 0.93813E-03 Markov E=    -403.1566649     t=   502038.4
Qu     123989 E=     -385.5305951453 steps=  775 RMS= 0.95830E-03 Markov E=    -403.1566649     t=   502041.5
Qu     123990 E=     -388.4729551148 steps=  658 RMS= 0.79407E-03 Markov E=    -403.1566649     t=   502044.1
Qu     123991 E=     -403.1566761981 steps=  368 RMS= 0.74404E-03 Markov E=    -403.1566649     t=   502045.2
Qu     123992 E=     -395.1088551224 steps=  773 RMS= 0.93846E-03 Markov E=    -403.1566762     t=   502048.4
Qu     123993 E=     -389.4101854422 steps=  822 RMS= 0.74043E-03 Markov E=    -403.1566762     t=   502051.8
Qu     123994 E=     -382.2359303005 steps=  628 RMS= 0.81474E-03 Markov E=    -403.1566762     t=   502054.3
Qu     123995 E=     -399.7312978074 steps=  450 RMS= 0.83264E-03 Markov E=    -403.1566762     t=   502055.7
Qu     123996 E=     -389.2515062430 steps=  746 RMS= 0.84695E-03 Markov E=    -399.7312978     t=   502058.8
WARNING - Quench  123997  did not converge
Qu     123997 E=   996490.4982974527 steps=10000 RMS= 0.15535     Markov E=    -399.7312978     t=   502114.2
Qu     123998 E=     -390.8444418197 steps=  862 RMS= 0.84085E-03 Markov E=    -399.7312978     t=   502117.8
Qu     123999 E=     -402.1514566774 steps=  541 RMS= 0.94728E-03 Markov E=    -399.7312978     t=   502119.8
Qu     124000 E=     -394.8906000912 steps=  452 RMS= 0.97745E-03 Markov E=    -402.1514567     t=   502121.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     124001 E=     -394.9182573966 steps=  409 RMS= 0.66838E-03 Markov E=    -402.1514567     t=   502122.6
Qu     124002 E=   161889.5641933024 steps= 3781 RMS= 0.88230E-03 Markov E=    -402.1514567     t=   502143.2
Qu     124003 E=     -385.1983765388 steps=  625 RMS= 0.92543E-03 Markov E=    -402.1514567     t=   502145.6
Qu     124004 E=     -402.1518956746 steps=  440 RMS= 0.69913E-03 Markov E=    -402.1514567     t=   502147.0
Qu     124005 E=     -402.1519040683 steps=  492 RMS= 0.98326E-03 Markov E=    -402.1518957     t=   502148.7
Qu     124006 E=     -391.8089214499 steps=  689 RMS= 0.88724E-03 Markov E=    -402.1519041     t=   502151.5
Qu     124007 E=     -392.0306572580 steps=  928 RMS= 0.96996E-03 Markov E=    -402.1519041     t=   502155.5
Qu     124008 E=     -389.5202482391 steps=  670 RMS= 0.71947E-03 Markov E=    -402.1519041     t=   502158.1
Qu     124009 E=     -394.6862856511 steps=  898 RMS= 0.94043E-03 Markov E=    -402.1519041     t=   502161.9
Qu     124010 E=     -397.9041502822 steps=  516 RMS= 0.93966E-03 Markov E=    -402.1519041     t=   502163.8
Qu     124011 E=     -402.1518874707 steps=  613 RMS= 0.82038E-03 Markov E=    -402.1519041     t=   502166.2
Qu     124012 E=     3272.2200495712 steps= 1059 RMS= 0.82260E-03 Markov E=    -402.1518875     t=   502171.1
Qu     124013 E=     -391.5546646104 steps=  427 RMS= 0.74215E-03 Markov E=    -402.1518875     t=   502172.5
Qu     124014 E=     -388.2211041841 steps=  753 RMS= 0.81170E-03 Markov E=    -402.1518875     t=   502175.6
Qu     124015 E=     -402.9230815868 steps=  549 RMS= 0.83351E-03 Markov E=    -402.1518875     t=   502177.6
Qu     124016 E=     -396.7102665298 steps=  600 RMS= 0.89169E-03 Markov E=    -402.9230816     t=   502179.9
Qu     124017 E=     -399.9616822846 steps=  751 RMS= 0.81632E-03 Markov E=    -402.9230816     t=   502183.0
Qu     124018 E=     -399.9299973826 steps=  402 RMS= 0.86560E-03 Markov E=    -402.9230816     t=   502184.2
Qu     124019 E=     -399.9299906224 steps=  408 RMS= 0.79423E-03 Markov E=    -402.9230816     t=   502185.5
Qu     124020 E=     -391.5802115608 steps=  526 RMS= 0.78309E-03 Markov E=    -402.9230816     t=   502187.3
Qu     124021 E=     2991.3503862355 steps=  809 RMS= 0.86251E-03 Markov E=    -402.9230816     t=   502190.7
Qu     124022 E=     -386.0643699297 steps=  583 RMS= 0.77674E-03 Markov E=    -402.9230816     t=   502192.8
Qu     124023 E=     -399.9299713608 steps=  453 RMS= 0.77097E-03 Markov E=    -402.9230816     t=   502194.3
Qu     124024 E=     -403.0868555059 steps=  514 RMS= 0.78400E-03 Markov E=    -402.9230816     t=   502196.2
Qu     124025 E=     -387.2843720530 steps=  582 RMS= 0.97083E-03 Markov E=    -403.0868555     t=   502198.3
Qu     124026 E=     -403.0868860228 steps=  527 RMS= 0.98627E-03 Markov E=    -403.0868555     t=   502200.2
Qu     124027 E=     -368.4403440682 steps=  781 RMS= 0.86011E-03 Markov E=    -403.0868860     t=   502203.2
Qu     124028 E=     -399.3339165999 steps=  482 RMS= 0.92827E-03 Markov E=    -403.0868860     t=   502204.9
Qu     124029 E=     -401.3011091900 steps=  508 RMS= 0.94358E-03 Markov E=    -403.0868860     t=   502206.6
Qu     124030 E=     -396.6447306388 steps=  782 RMS= 0.81429E-03 Markov E=    -401.3011092     t=   502209.9
Qu     124031 E=     -404.3178417342 steps=  426 RMS= 0.83276E-03 Markov E=    -396.6447306     t=   502211.3
Qu     124032 E=     -377.3529877666 steps=  692 RMS= 0.86988E-03 Markov E=    -404.3178417     t=   502214.1
Qu     124033 E=     -401.3170518994 steps=  718 RMS= 0.80834E-03 Markov E=    -404.3178417     t=   502217.1
Qu     124034 E=     -367.6817883480 steps=  770 RMS= 0.93683E-03 Markov E=    -404.3178417     t=   502220.1
Qu     124035 E=     -373.7620075243 steps=  734 RMS= 0.99566E-03 Markov E=    -404.3178417     t=   502223.2
Qu     124036 E=     -381.5671848484 steps=  579 RMS= 0.81985E-03 Markov E=    -404.3178417     t=   502225.3
Qu     124037 E=     -404.3178317092 steps=  438 RMS= 0.87858E-03 Markov E=    -404.3178417     t=   502226.8
Qu     124038 E=     -402.7643642805 steps=  415 RMS= 0.93922E-03 Markov E=    -404.3178317     t=   502228.1
Qu     124039 E=     -392.6439940404 steps=  462 RMS= 0.90635E-03 Markov E=    -404.3178317     t=   502229.6
WARNING - Quench  124040  did not converge
Qu     124040 E=  1029142.6978319200 steps=10000 RMS= 0.88944     Markov E=    -404.3178317     t=   502284.0
Qu     124041 E=     3307.3786250403 steps=  845 RMS= 0.97459E-03 Markov E=    -404.3178317     t=   502287.7
Qu     124042 E=     -404.3326963484 steps=  545 RMS= 0.97150E-03 Markov E=    -404.3178317     t=   502289.7
Qu     124043 E=     -387.2266707353 steps=  603 RMS= 0.94685E-03 Markov E=    -404.3326963     t=   502292.0
Qu     124044 E=     -390.6950750227 steps=  598 RMS= 0.48146E-03 Markov E=    -404.3326963     t=   502294.3
Qu     124045 E=     -387.6570117302 steps=  503 RMS= 0.95549E-03 Markov E=    -404.3326963     t=   502296.0
Qu     124046 E=     -404.3178132808 steps=  406 RMS= 0.99180E-03 Markov E=    -404.3326963     t=   502297.2
Qu     124047 E=     -404.3214399385 steps=  567 RMS= 0.93199E-03 Markov E=    -404.3178133     t=   502299.3
Qu     124048 E=     -395.0453976418 steps=  468 RMS= 0.99493E-03 Markov E=    -404.3214399     t=   502300.9
Qu     124049 E=     -391.3531721242 steps=  668 RMS= 0.91062E-03 Markov E=    -404.3214399     t=   502303.6
Qu     124050 E=     -372.1152249549 steps=  903 RMS= 0.68909E-03 Markov E=    -404.3214399     t=   502307.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     124051 E=     -404.3178243327 steps=  370 RMS= 0.79994E-03 Markov E=    -404.3214399     t=   502308.6
Qu     124052 E=     -390.3391818298 steps=  667 RMS= 0.89944E-03 Markov E=    -404.3178243     t=   502311.3
Qu     124053 E=     -395.5634894087 steps=  633 RMS= 0.99769E-03 Markov E=    -404.3178243     t=   502313.7
Qu     124054 E=     -394.5042439309 steps=  822 RMS= 0.95015E-03 Markov E=    -404.3178243     t=   502317.2
Qu     124055 E=     -396.0352270309 steps=  697 RMS= 0.50345E-03 Markov E=    -404.3178243     t=   502320.0
Qu     124056 E=     3001.0840859553 steps=  877 RMS= 0.76779E-03 Markov E=    -404.3178243     t=   502323.8
Qu     124057 E=     -404.3177858502 steps=  492 RMS= 0.92902E-03 Markov E=    -404.3178243     t=   502325.5
WARNING - Quench  124058  did not converge
Qu     124058 E=   912843.6753776334 steps=10000 RMS= 0.19963     Markov E=    -404.3177859     t=   502380.9
Qu     124059 E=     -401.3011257641 steps=  426 RMS= 0.98482E-03 Markov E=    -404.3177859     t=   502382.3
Qu     124060 E=     -394.1395317833 steps=  487 RMS= 0.99497E-03 Markov E=    -404.3177859     t=   502384.0
Qu     124061 E=     -390.4498950000 steps=  621 RMS= 0.84771E-03 Markov E=    -404.3177859     t=   502386.4
Qu     124062 E=     -404.3178223200 steps=  401 RMS= 0.97461E-03 Markov E=    -404.3177859     t=   502387.7
Qu     124063 E=     -401.3011271824 steps=  675 RMS= 0.96979E-03 Markov E=    -404.3178223     t=   502390.4
Qu     124064 E=     -401.3011056564 steps=  764 RMS= 0.82087E-03 Markov E=    -404.3178223     t=   502393.6
Qu     124065 E=     -403.7379615884 steps=  758 RMS= 0.88935E-03 Markov E=    -404.3178223     t=   502396.8
Qu     124066 E=     -385.5390601115 steps=  626 RMS= 0.96851E-03 Markov E=    -404.3178223     t=   502399.3
Qu     124067 E=     -404.3178202467 steps=  404 RMS= 0.94844E-03 Markov E=    -404.3178223     t=   502400.5
Qu     124068 E=     -386.8366970356 steps=  938 RMS= 0.96116E-03 Markov E=    -404.3178202     t=   502404.6
Qu     124069 E=     -392.7301151821 steps=  514 RMS= 0.91859E-03 Markov E=    -404.3178202     t=   502406.3
Qu     124070 E=     -403.8198215918 steps=  492 RMS= 0.90720E-03 Markov E=    -404.3178202     t=   502408.0
Qu     124071 E=     -404.3178270432 steps=  396 RMS= 0.87812E-03 Markov E=    -404.3178202     t=   502409.2
Qu     124072 E=     -404.3178131302 steps=  384 RMS= 0.96267E-03 Markov E=    -404.3178270     t=   502410.4
WARNING - Quench  124073  did not converge
Qu     124073 E=  1051389.3877871840 steps=10000 RMS= 0.30035     Markov E=    -404.3178131     t=   502464.4
Qu     124074 E=     -404.3178624233 steps=  881 RMS= 0.89149E-03 Markov E=    -404.3178131     t=   502468.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124075  did not converge
Qu     124075 E=  1798552.7861626840 steps= 6905 RMS= 0.46350E-01 Markov E=    -404.3178624     t=   502506.2
Qu     124076 E=     -404.3178401061 steps=  594 RMS= 0.93130E-03 Markov E=    -404.3178624     t=   502508.5
Qu     124077 E=     -377.6213185952 steps=  981 RMS= 0.96916E-03 Markov E=    -404.3178401     t=   502512.7
Qu     124078 E=     -396.5464007835 steps=  844 RMS= 0.53211E-03 Markov E=    -404.3178401     t=   502516.3
Qu     124079 E=     -404.2354285582 steps=  726 RMS= 0.87798E-03 Markov E=    -404.3178401     t=   502519.3
Qu     124080 E=     -393.9988262516 steps=  728 RMS= 0.81328E-03 Markov E=    -404.2354286     t=   502522.3
Qu     124081 E=     -404.2484995034 steps=  474 RMS= 0.71561E-03 Markov E=    -404.2354286     t=   502524.0
Qu     124082 E=     -400.9981246269 steps=  526 RMS= 0.95692E-03 Markov E=    -404.2484995     t=   502525.9
Qu     124083 E=     -390.7615970754 steps=  502 RMS= 0.72758E-03 Markov E=    -404.2484995     t=   502527.5
Qu     124084 E=     -392.2770528258 steps=  763 RMS= 0.97170E-03 Markov E=    -404.2484995     t=   502530.6
Qu     124085 E=     -392.0415434014 steps=  738 RMS= 0.97145E-03 Markov E=    -404.2484995     t=   502533.6
Qu     124086 E=     -396.3403728509 steps=  663 RMS= 0.83585E-03 Markov E=    -404.2484995     t=   502536.2
Qu     124087 E=     -396.6499832908 steps=  635 RMS= 0.77073E-03 Markov E=    -404.2484995     t=   502538.7
WARNING - Quench  124088  did not converge
Qu     124088 E=  1063065.5064546070 steps=10000 RMS= 0.59442     Markov E=    -404.2484995     t=   502595.7
Qu     124089 E=     -400.9819417718 steps=  548 RMS= 0.97091E-03 Markov E=    -404.2484995     t=   502597.7
Qu     124090 E=     -400.9819344811 steps=  465 RMS= 0.82135E-03 Markov E=    -404.2484995     t=   502599.3
Qu     124091 E=     -377.8857354755 steps=  637 RMS= 0.76580E-03 Markov E=    -404.2484995     t=   502601.8
Qu     124092 E=     -391.2961276961 steps=  634 RMS= 0.86721E-03 Markov E=    -404.2484995     t=   502604.2
Qu     124093 E=     2104.8867001135 steps=  823 RMS= 0.66347E-03 Markov E=    -404.2484995     t=   502607.7
Qu     124094 E=     -385.9603967493 steps= 1020 RMS= 0.85151E-03 Markov E=    -404.2484995     t=   502612.3
Qu     124095 E=     -400.9819423558 steps=  660 RMS= 0.98652E-03 Markov E=    -404.2484995     t=   502614.9
Qu     124096 E=     -404.2484956017 steps=  501 RMS= 0.95339E-03 Markov E=    -404.2484995     t=   502616.7
Qu     124097 E=     -399.4824924598 steps=  591 RMS= 0.92460E-03 Markov E=    -404.2484956     t=   502618.9
Qu     124098 E=     -380.2853914321 steps=  685 RMS= 0.72970E-03 Markov E=    -404.2484956     t=   502621.6
Qu     124099 E=     -402.6530849187 steps=  418 RMS= 0.99860E-03 Markov E=    -404.2484956     t=   502622.9
Qu     124100 E=     -398.1534138245 steps=  864 RMS= 0.94173E-03 Markov E=    -402.6530849     t=   502626.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124101  did not converge
Qu     124101 E=   912841.5039404734 steps= 8152 RMS= 0.10767E-01 Markov E=    -402.6530849     t=   502671.1
Qu     124102 E=     3284.1444681520 steps=  575 RMS= 0.65304E-03 Markov E=    -402.6530849     t=   502673.2
Qu     124103 E=     -395.3942176078 steps=  515 RMS= 0.91402E-03 Markov E=    -402.6530849     t=   502675.0
Qu     124104 E=     -388.2029881624 steps=  579 RMS= 0.78729E-03 Markov E=    -402.6530849     t=   502677.1
Qu     124105 E=     -398.0900302972 steps=  573 RMS= 0.98832E-03 Markov E=    -402.6530849     t=   502679.2
Qu     124106 E=     -403.7560272486 steps=  307 RMS= 0.94782E-03 Markov E=    -398.0900303     t=   502680.0
Qu     124107 E=     -375.8743232669 steps=  611 RMS= 0.64451E-03 Markov E=    -403.7560272     t=   502682.4
Qu     124108 E=     -400.5823341065 steps=  392 RMS= 0.99214E-03 Markov E=    -403.7560272     t=   502683.6
Qu     124109 E=     -391.4771258669 steps=  938 RMS= 0.84933E-03 Markov E=    -403.7560272     t=   502687.8
Qu     124110 E=     -387.0259320453 steps=  830 RMS= 0.83715E-03 Markov E=    -403.7560272     t=   502691.3
Qu     124111 E=     -391.0993717723 steps=  566 RMS= 0.93759E-03 Markov E=    -403.7560272     t=   502693.4
Qu     124112 E=     -400.9466538042 steps=  723 RMS= 0.82762E-03 Markov E=    -403.7560272     t=   502696.3
Qu     124113 E=     -403.7561103456 steps=  424 RMS= 0.90045E-03 Markov E=    -403.7560272     t=   502697.7
Qu     124114 E=     -397.3592022148 steps=  552 RMS= 0.98951E-03 Markov E=    -403.7561103     t=   502699.6
Qu     124115 E=     -403.7560828163 steps=  369 RMS= 0.96851E-03 Markov E=    -403.7561103     t=   502700.7
Qu     124116 E=     -379.1779511252 steps=  713 RMS= 0.88690E-03 Markov E=    -403.7560828     t=   502703.5
Qu     124117 E=     -396.9820341314 steps=  614 RMS= 0.62627E-03 Markov E=    -403.7560828     t=   502705.7
Qu     124118 E=     -381.6218618738 steps= 1099 RMS= 0.89831E-03 Markov E=    -403.7560828     t=   502710.5
Qu     124119 E=     -390.5620982398 steps=  716 RMS= 0.72577E-03 Markov E=    -403.7560828     t=   502713.4
Qu     124120 E=     3294.0963238706 steps=  831 RMS= 0.89431E-03 Markov E=    -403.7560828     t=   502716.9
Qu     124121 E=     -402.8016253553 steps=  403 RMS= 0.97964E-03 Markov E=    -403.7560828     t=   502718.1
Qu     124122 E=     -389.4244024522 steps=  499 RMS= 0.85134E-03 Markov E=    -403.7560828     t=   502719.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124123  did not converge
Qu     124123 E=   580958.5044179474 steps= 6810 RMS= 0.72859E-02 Markov E=    -403.7560828     t=   502757.3
Qu     124124 E=     -402.6336044153 steps=  560 RMS= 0.99324E-03 Markov E=    -403.7560828     t=   502759.4
Qu     124125 E=     -399.6793913358 steps=  577 RMS= 0.81899E-03 Markov E=    -402.6336044     t=   502761.6
Qu     124126 E=     -399.6793427443 steps=  410 RMS= 0.95124E-03 Markov E=    -402.6336044     t=   502762.8
Qu     124127 E=     -399.6793892466 steps=  439 RMS= 0.92821E-03 Markov E=    -402.6336044     t=   502764.2
Qu     124128 E=     -398.2038587438 steps=  794 RMS= 0.73314E-03 Markov E=    -402.6336044     t=   502767.5
Qu     124129 E=     -402.6336220161 steps=  354 RMS= 0.99274E-03 Markov E=    -402.6336044     t=   502768.6
Qu     124130 E=     -398.1768235751 steps=  608 RMS= 0.98141E-03 Markov E=    -402.6336220     t=   502770.8
Qu     124131 E=     -387.0670732738 steps=  607 RMS= 0.69636E-03 Markov E=    -402.6336220     t=   502773.1
Qu     124132 E=     -393.8813615756 steps=  516 RMS= 0.76995E-03 Markov E=    -402.6336220     t=   502775.0
Qu     124133 E=     -399.6796003303 steps=  791 RMS= 0.89594E-03 Markov E=    -402.6336220     t=   502778.3
Qu     124134 E=     -400.7847018364 steps=  618 RMS= 0.96567E-03 Markov E=    -399.6796003     t=   502780.7
Qu     124135 E=     -394.7747286260 steps=  767 RMS= 0.95830E-03 Markov E=    -400.7847018     t=   502783.8
Qu     124136 E=     -394.9384903486 steps=  491 RMS= 0.82653E-03 Markov E=    -394.7747286     t=   502785.5
Qu     124137 E=     -398.2775761707 steps=  735 RMS= 0.89484E-03 Markov E=    -394.9384903     t=   502788.5
Qu     124138 E=     -386.3727635466 steps=  842 RMS= 0.69168E-03 Markov E=    -398.2775762     t=   502792.0
Qu     124139 E=     3323.6562355230 steps=  740 RMS= 0.97675E-03 Markov E=    -398.2775762     t=   502795.0
Qu     124140 E=     -384.8264619753 steps=  601 RMS= 0.98850E-03 Markov E=    -398.2775762     t=   502797.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124141  did not converge
Qu     124141 E=     -388.8863153977 steps=  992 RMS= 0.56576E-02 Markov E=    -398.2775762     t=   502801.5
Qu     124142 E=     -395.1322601948 steps=  509 RMS= 0.93113E-03 Markov E=    -398.2775762     t=   502803.2
Qu     124143 E=     -395.0039359287 steps=  729 RMS= 0.76057E-03 Markov E=    -398.2775762     t=   502806.1
Qu     124144 E=     -379.5651134484 steps=  946 RMS= 0.80860E-03 Markov E=    -398.2775762     t=   502810.1
Qu     124145 E=     -392.6527337937 steps=  714 RMS= 0.65436E-03 Markov E=    -398.2775762     t=   502812.9
WARNING - Quench  124146  did not converge
Qu     124146 E=  1455098.7969054520 steps=10000 RMS=  7.8641     Markov E=    -398.2775762     t=   502867.1
Qu     124147 E=     -395.9215535242 steps=  851 RMS= 0.92368E-03 Markov E=    -398.2775762     t=   502870.7
Qu     124148 E=     -390.6369265431 steps=  537 RMS= 0.92342E-03 Markov E=    -398.2775762     t=   502872.5
Qu     124149 E=     -396.5863032943 steps=  412 RMS= 0.96327E-03 Markov E=    -398.2775762     t=   502873.8
Qu     124150 E=     -398.2775988139 steps=  588 RMS= 0.77134E-03 Markov E=    -398.2775762     t=   502875.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     124151 E=     -380.2022590666 steps=  793 RMS= 0.81012E-03 Markov E=    -398.2775988     t=   502879.1
Qu     124152 E=     -398.2775998980 steps=  496 RMS= 0.86529E-03 Markov E=    -398.2775988     t=   502880.7
Qu     124153 E=     -397.0919204797 steps=  723 RMS= 0.96571E-03 Markov E=    -398.2775999     t=   502883.6
Qu     124154 E=     -393.2520801171 steps=  564 RMS= 0.90244E-03 Markov E=    -398.2775999     t=   502885.6
Qu     124155 E=     -398.2776133950 steps=  569 RMS= 0.95022E-03 Markov E=    -398.2775999     t=   502887.7
Qu     124156 E=     -398.2775906020 steps=  408 RMS= 0.87918E-03 Markov E=    -398.2776134     t=   502888.9
Qu     124157 E=     -387.9750733260 steps=  609 RMS= 0.84381E-03 Markov E=    -398.2775906     t=   502891.2
Qu     124158 E=     -398.8369464261 steps=  432 RMS= 0.95876E-03 Markov E=    -398.2775906     t=   502892.5
Qu     124159 E=     -396.2524487329 steps=  522 RMS= 0.92496E-03 Markov E=    -398.8369464     t=   502894.3
Qu     124160 E=     -398.8371756051 steps=  390 RMS= 0.97906E-03 Markov E=    -398.8369464     t=   502895.5
Qu     124161 E=     -397.7747391275 steps=  496 RMS= 0.91656E-03 Markov E=    -398.8371756     t=   502897.1
Qu     124162 E=     -398.1991660404 steps=  641 RMS= 0.91901E-03 Markov E=    -398.8371756     t=   502899.6
Qu     124163 E=     -392.4833770466 steps=  674 RMS= 0.80966E-03 Markov E=    -398.8371756     t=   502902.3
Qu     124164 E=     -394.9210823344 steps=  584 RMS= 0.94352E-03 Markov E=    -398.8371756     t=   502904.4
Qu     124165 E=     -398.8371888061 steps=  375 RMS= 0.63637E-03 Markov E=    -398.8371756     t=   502905.5
Qu     124166 E=     -398.1990421016 steps=  369 RMS= 0.82520E-03 Markov E=    -398.8371888     t=   502906.6
Qu     124167 E=     -398.1991632671 steps=  483 RMS= 0.86882E-03 Markov E=    -398.1990421     t=   502908.2
Qu     124168 E=     -394.7519187119 steps=  598 RMS= 0.91410E-03 Markov E=    -398.1991633     t=   502910.4
Qu     124169 E=     -382.1438381182 steps=  911 RMS= 0.70430E-03 Markov E=    -398.1991633     t=   502914.2
Qu     124170 E=     -395.6394656187 steps=  598 RMS= 0.98109E-03 Markov E=    -398.1991633     t=   502916.5
Qu     124171 E=     -395.2931714852 steps=  395 RMS= 0.98243E-03 Markov E=    -398.1991633     t=   502917.6
Qu     124172 E=     -395.4736373513 steps=  487 RMS= 0.92389E-03 Markov E=    -398.1991633     t=   502919.2
Qu     124173 E=     -378.8901777421 steps=  507 RMS= 0.83981E-03 Markov E=    -398.1991633     t=   502921.0
Qu     124174 E=     -396.5711686397 steps=  489 RMS= 0.89737E-03 Markov E=    -398.1991633     t=   502922.7
WARNING - Quench  124175  did not converge
Qu     124175 E=   426685.0054168425 steps=10000 RMS=  2.5725     Markov E=    -396.5711686     t=   502976.5
Qu     124176 E=     -396.5710058724 steps=  416 RMS= 0.72169E-03 Markov E=    -396.5711686     t=   502977.8
Qu     124177 E=     -383.5168732752 steps=  745 RMS= 0.81152E-03 Markov E=    -396.5710059     t=   502980.7
Qu     124178 E=     -394.1154522506 steps=  672 RMS= 0.78141E-03 Markov E=    -396.5710059     t=   502983.3
Qu     124179 E=     -394.9911501009 steps=  399 RMS= 0.82365E-03 Markov E=    -396.5710059     t=   502984.5
Qu     124180 E=     -396.5711004481 steps=  475 RMS= 0.95202E-03 Markov E=    -396.5710059     t=   502986.1
Qu     124181 E=     -396.5710908672 steps=  618 RMS= 0.80643E-03 Markov E=    -396.5711004     t=   502988.4
Qu     124182 E=     -396.5710965457 steps=  459 RMS= 0.93360E-03 Markov E=    -396.5710909     t=   502989.9
Qu     124183 E=     -382.8386963126 steps=  508 RMS= 0.92453E-03 Markov E=    -396.5710965     t=   502991.6
Qu     124184 E=     -388.0337798110 steps=  725 RMS= 0.95001E-03 Markov E=    -396.5710965     t=   502994.4
Qu     124185 E=     -396.5710895251 steps=  412 RMS= 0.85487E-03 Markov E=    -396.5710965     t=   502995.7
Qu     124186 E=     -398.8371672952 steps=  597 RMS= 0.77291E-03 Markov E=    -396.5710895     t=   502997.9
Qu     124187 E=     -378.4944622496 steps=  813 RMS= 0.89268E-03 Markov E=    -398.8371673     t=   503001.1
Qu     124188 E=     -397.1686670662 steps=  456 RMS= 0.90269E-03 Markov E=    -398.8371673     t=   503002.6
Qu     124189 E=     -392.7585648254 steps=  678 RMS= 0.87627E-03 Markov E=    -398.8371673     t=   503005.3
Qu     124190 E=     -398.1991666388 steps=  460 RMS= 0.92747E-03 Markov E=    -398.8371673     t=   503006.8
Qu     124191 E=     -386.9489854876 steps=  715 RMS= 0.99847E-03 Markov E=    -398.1991666     t=   503009.7
Qu     124192 E=     -393.6630671207 steps=  646 RMS= 0.79249E-03 Markov E=    -398.1991666     t=   503012.3
Qu     124193 E=     -388.0079032936 steps=  734 RMS= 0.90688E-03 Markov E=    -398.1991666     t=   503015.3
Qu     124194 E=     -397.1687714209 steps=  557 RMS= 0.96620E-03 Markov E=    -398.1991666     t=   503017.4
Qu     124195 E=     -393.6727881293 steps=  602 RMS= 0.93279E-03 Markov E=    -397.1687714     t=   503019.7
Qu     124196 E=     -397.7775110799 steps=  552 RMS= 0.89569E-03 Markov E=    -397.1687714     t=   503021.8
Qu     124197 E=     -399.0820531581 steps=  460 RMS= 0.79374E-03 Markov E=    -397.7775111     t=   503023.2
WARNING - Quench  124198  did not converge
Qu     124198 E=  1455105.7129457530 steps=10000 RMS=  4.1215     Markov E=    -399.0820532     t=   503077.8
Qu     124199 E=     -384.4997630501 steps=  694 RMS= 0.93721E-03 Markov E=    -399.0820532     t=   503080.6
Qu     124200 E=     -393.9879778231 steps=  903 RMS= 0.97479E-03 Markov E=    -399.0820532     t=   503084.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     124201 E=     -395.6908130498 steps=  566 RMS= 0.99858E-03 Markov E=    -399.0820532     t=   503086.8
Qu     124202 E=     -394.4198095642 steps=  474 RMS= 0.74802E-03 Markov E=    -399.0820532     t=   503088.4
Qu     124203 E=     -395.0107027030 steps=  602 RMS= 0.86218E-03 Markov E=    -399.0820532     t=   503090.8
Qu     124204 E=     -396.0599254008 steps=  495 RMS= 0.99073E-03 Markov E=    -399.0820532     t=   503092.5
Qu     124205 E=     -380.3872624073 steps=  755 RMS= 0.83742E-03 Markov E=    -399.0820532     t=   503095.6
Qu     124206 E=     -399.0820440089 steps=  661 RMS= 0.99426E-03 Markov E=    -399.0820532     t=   503098.2
Qu     124207 E=     -394.0349779253 steps=  710 RMS= 0.71503E-03 Markov E=    -399.0820440     t=   503101.2
Qu     124208 E=     -394.0348866287 steps=  859 RMS= 0.92010E-03 Markov E=    -399.0820440     t=   503104.9
Qu     124209 E=     -390.8792821706 steps=  928 RMS= 0.96512E-03 Markov E=    -399.0820440     t=   503109.0
Qu     124210 E=     -389.0808176517 steps=  605 RMS= 0.75673E-03 Markov E=    -399.0820440     t=   503111.3
Qu     124211 E=     -391.0559947541 steps= 1161 RMS= 0.66866E-03 Markov E=    -399.0820440     t=   503116.5
WARNING - Quench  124212  did not converge
Qu     124212 E=   426684.7487576235 steps=10000 RMS= 0.10337     Markov E=    -399.0820440     t=   503170.5
Qu     124213 E=     -394.2447891766 steps=  749 RMS= 0.97394E-03 Markov E=    -399.0820440     t=   503173.6
Qu     124214 E=     -399.0820537276 steps=  431 RMS= 0.97464E-03 Markov E=    -399.0820440     t=   503174.9
Qu     124215 E=     -388.9047954816 steps=  678 RMS= 0.86881E-03 Markov E=    -399.0820537     t=   503177.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124216  did not converge
Qu     124216 E=   401934.5112630687 steps= 7728 RMS= 0.16247E-02 Markov E=    -399.0820537     t=   503221.0
Qu     124217 E=     -399.0820328006 steps=  388 RMS= 0.78817E-03 Markov E=    -399.0820537     t=   503222.2
Qu     124218 E=     -399.0820440885 steps=  615 RMS= 0.98462E-03 Markov E=    -399.0820328     t=   503224.5
Qu     124219 E=     -399.0820678759 steps=  728 RMS= 0.92967E-03 Markov E=    -399.0820441     t=   503227.5
Qu     124220 E=     -399.0820493275 steps=  365 RMS= 0.95961E-03 Markov E=    -399.0820679     t=   503228.5
Qu     124221 E=     -385.5093099585 steps=  692 RMS= 0.90345E-03 Markov E=    -399.0820493     t=   503231.3
Qu     124222 E=     -399.0820674819 steps=  508 RMS= 0.85908E-03 Markov E=    -399.0820493     t=   503233.0
Qu     124223 E=     -388.5376041225 steps=  736 RMS= 0.84869E-03 Markov E=    -399.0820675     t=   503236.0
Qu     124224 E=     -382.4809163760 steps=  687 RMS= 0.76112E-03 Markov E=    -399.0820675     t=   503238.7
Qu     124225 E=     -394.0023659005 steps=  701 RMS= 0.87475E-03 Markov E=    -399.0820675     t=   503241.5
Qu     124226 E=     -383.9511328518 steps=  803 RMS= 0.89350E-03 Markov E=    -399.0820675     t=   503244.9
Qu     124227 E=     -399.0820375471 steps=  392 RMS= 0.99080E-03 Markov E=    -399.0820675     t=   503246.1
Qu     124228 E=     -399.0820626443 steps=  456 RMS= 0.93482E-03 Markov E=    -399.0820375     t=   503247.6
Qu     124229 E=     -388.9053287506 steps=  600 RMS= 0.88003E-03 Markov E=    -399.0820626     t=   503249.9
Qu     124230 E=     -395.3621803832 steps=  999 RMS= 0.84946E-03 Markov E=    -399.0820626     t=   503254.4
Qu     124231 E=     -383.4379561384 steps=  689 RMS= 0.93391E-03 Markov E=    -399.0820626     t=   503257.1
Qu     124232 E=     -399.0820463298 steps=  455 RMS= 0.95960E-03 Markov E=    -399.0820626     t=   503258.6
Qu     124233 E=     -399.0820578992 steps=  421 RMS= 0.73684E-03 Markov E=    -399.0820463     t=   503259.9
Qu     124234 E=     -393.8100983240 steps=  875 RMS= 0.98428E-03 Markov E=    -399.0820579     t=   503263.8
Qu     124235 E=     -394.2448162660 steps=  446 RMS= 0.86967E-03 Markov E=    -399.0820579     t=   503265.2
WARNING - Quench  124236  did not converge
Qu     124236 E=  1045302.8866235740 steps=10000 RMS=  1.2242     Markov E=    -399.0820579     t=   503319.5
Qu     124237 E=     -399.0820426639 steps=  943 RMS= 0.99508E-03 Markov E=    -399.0820579     t=   503323.6
Qu     124238 E=     -398.3549100232 steps=  581 RMS= 0.97453E-03 Markov E=    -399.0820427     t=   503325.7
Qu     124239 E=     -399.3545620452 steps=  516 RMS= 0.97186E-03 Markov E=    -398.3549100     t=   503327.5
Qu     124240 E=     -394.4577483686 steps=  563 RMS= 0.90303E-03 Markov E=    -399.3545620     t=   503329.6
Qu     124241 E=     -386.4606984287 steps=  485 RMS= 0.84445E-03 Markov E=    -399.3545620     t=   503331.2
Qu     124242 E=     -396.7145853093 steps=  386 RMS= 0.90307E-03 Markov E=    -399.3545620     t=   503332.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124243  did not converge
Qu     124243 E=     -395.0714134484 steps=  979 RMS= 0.14371     Markov E=    -396.7145853     t=   503336.7
Qu     124244 E=     -393.7092886694 steps=  591 RMS= 0.83005E-03 Markov E=    -395.0714134     t=   503338.9
Qu     124245 E=     -394.8796653370 steps=  361 RMS= 0.95271E-03 Markov E=    -395.0714134     t=   503339.9
Qu     124246 E=     -384.2320196176 steps=  698 RMS= 0.93830E-03 Markov E=    -394.8796653     t=   503342.7
Qu     124247 E=     -394.8797170117 steps=  329 RMS= 0.89794E-03 Markov E=    -394.8796653     t=   503343.6
Qu     124248 E=     -393.7093282043 steps=  634 RMS= 0.99386E-03 Markov E=    -394.8797170     t=   503345.9
Qu     124249 E=     -387.5355300036 steps=  892 RMS= 0.86769E-03 Markov E=    -393.7093282     t=   503349.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124250  did not converge
Qu     124250 E=  1454366.5785113370 steps= 9540 RMS= 0.16583E-01 Markov E=    -393.7093282     t=   503401.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     124251 E=     -398.2329923337 steps=  366 RMS= 0.96957E-03 Markov E=    -393.7093282     t=   503402.6
Qu     124252 E=     -399.5182274844 steps=  672 RMS= 0.98448E-03 Markov E=    -398.2329923     t=   503405.3
Qu     124253 E=     -399.5182318561 steps=  389 RMS= 0.87908E-03 Markov E=    -399.5182275     t=   503406.5
Qu     124254 E=     -399.5182351744 steps=  520 RMS= 0.88324E-03 Markov E=    -399.5182319     t=   503408.3
Qu     124255 E=     -369.8862239307 steps=  717 RMS= 0.90275E-03 Markov E=    -399.5182352     t=   503411.0
Qu     124256 E=     -399.5182237408 steps=  319 RMS= 0.80802E-03 Markov E=    -399.5182352     t=   503411.9
Qu     124257 E=     4032.6189731545 steps=  866 RMS= 0.68986E-03 Markov E=    -399.5182237     t=   503415.6
Qu     124258 E=     -389.4906957144 steps=  910 RMS= 0.98261E-03 Markov E=    -399.5182237     t=   503419.4
Qu     124259 E=     -385.6064603639 steps=  666 RMS= 0.97139E-03 Markov E=    -399.5182237     t=   503422.0
Qu     124260 E=     -389.7847397371 steps=  835 RMS= 0.80797E-03 Markov E=    -399.5182237     t=   503425.4
WARNING - Quench  124261  did not converge
Qu     124261 E=  1256593.8060468000 steps=10000 RMS= 0.33827E-01 Markov E=    -399.5182237     t=   503481.8
Qu     124262 E=     -402.1998241076 steps=  383 RMS= 0.88086E-03 Markov E=    -399.5182237     t=   503483.0
Qu     124263 E=     -390.5780046401 steps=  454 RMS= 0.90847E-03 Markov E=    -402.1998241     t=   503484.5
Qu     124264 E=     -385.2195833967 steps=  738 RMS= 0.72219E-03 Markov E=    -402.1998241     t=   503487.5
WARNING - Quench  124265  did not converge
Qu     124265 E=  1455106.1917274360 steps=10000 RMS=  1.3450     Markov E=    -402.1998241     t=   503541.8
Qu     124266 E=     -399.1671831496 steps=  555 RMS= 0.96649E-03 Markov E=    -402.1998241     t=   503543.8
Qu     124267 E=     -399.3427919517 steps=  500 RMS= 0.97829E-03 Markov E=    -402.1998241     t=   503545.5
Qu     124268 E=     -381.3780559226 steps=  837 RMS= 0.93489E-03 Markov E=    -402.1998241     t=   503549.0
Qu     124269 E=     -399.7990188305 steps=  462 RMS= 0.98966E-03 Markov E=    -402.1998241     t=   503550.5
Qu     124270 E=     -400.6173077971 steps=  416 RMS= 0.97106E-03 Markov E=    -402.1998241     t=   503551.8
Qu     124271 E=     -383.8135733194 steps=  556 RMS= 0.84397E-03 Markov E=    -402.1998241     t=   503553.9
Qu     124272 E=     -381.3897434303 steps=  661 RMS= 0.70713E-03 Markov E=    -402.1998241     t=   503556.5
Qu     124273 E=     -399.7990188550 steps=  535 RMS= 0.74034E-03 Markov E=    -402.1998241     t=   503558.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124274  did not converge
Qu     124274 E=     -373.5388170098 steps=  997 RMS= 0.35449E-02 Markov E=    -402.1998241     t=   503562.7
Qu     124275 E=     -399.7872805248 steps=  434 RMS= 0.96397E-03 Markov E=    -402.1998241     t=   503564.1
Qu     124276 E=     -398.7883537270 steps=  517 RMS= 0.73062E-03 Markov E=    -402.1998241     t=   503566.0
Qu     124277 E=     -402.1998527018 steps=  453 RMS= 0.96944E-03 Markov E=    -402.1998241     t=   503567.4
Qu     124278 E=     -398.0475029142 steps=  944 RMS= 0.73703E-03 Markov E=    -402.1998527     t=   503571.5
Qu     124279 E=     -396.0685158278 steps=  696 RMS= 0.88133E-03 Markov E=    -398.0475029     t=   503574.4
Qu     124280 E=     -390.2136545174 steps=  869 RMS= 0.78576E-03 Markov E=    -398.0475029     t=   503578.1
Qu     124281 E=     3286.8157705926 steps=  701 RMS= 0.97623E-03 Markov E=    -398.0475029     t=   503580.9
Qu     124282 E=     -372.6637121345 steps=  610 RMS= 0.82082E-03 Markov E=    -398.0475029     t=   503583.2
Qu     124283 E=     -373.3117537842 steps=  826 RMS= 0.87814E-03 Markov E=    -398.0475029     t=   503586.5
Qu     124284 E=     -400.5180730404 steps=  572 RMS= 0.97191E-03 Markov E=    -398.0475029     t=   503588.7
Qu     124285 E=     -399.7872366601 steps=  404 RMS= 0.98191E-03 Markov E=    -400.5180730     t=   503589.9
Qu     124286 E=     -383.4886792333 steps=  777 RMS= 0.93250E-03 Markov E=    -400.5180730     t=   503593.0
Qu     124287 E=     -399.7872602246 steps=  603 RMS= 0.93352E-03 Markov E=    -400.5180730     t=   503595.2
Qu     124288 E=     -390.2357734819 steps=  735 RMS= 0.77102E-03 Markov E=    -399.7872602     t=   503598.2
Qu     124289 E=     -397.3521961819 steps=  394 RMS= 0.95458E-03 Markov E=    -399.7872602     t=   503599.4
Qu     124290 E=     -373.9765705123 steps=  883 RMS= 0.58297E-03 Markov E=    -399.7872602     t=   503603.0
Qu     124291 E=     -400.0443521356 steps=  827 RMS= 0.88186E-03 Markov E=    -399.7872602     t=   503606.4
Qu     124292 E=     -378.2815245714 steps=  740 RMS= 0.80996E-03 Markov E=    -400.0443521     t=   503609.5
WARNING - Quench  124293  did not converge
Qu     124293 E=  1063740.9576898480 steps=10000 RMS=  2.9503     Markov E=    -400.0443521     t=   503663.6
Qu     124294 E=     -398.1983225076 steps=  480 RMS= 0.96451E-03 Markov E=    -400.0443521     t=   503665.2
Qu     124295 E=     -400.2088475658 steps=  346 RMS= 0.92686E-03 Markov E=    -400.0443521     t=   503666.3
Qu     124296 E=     -385.4923820413 steps=  875 RMS= 0.83161E-03 Markov E=    -400.2088476     t=   503669.9
Qu     124297 E=     -378.6978956867 steps=  862 RMS= 0.95037E-03 Markov E=    -400.2088476     t=   503673.5
Qu     124298 E=     -399.2501799100 steps=  676 RMS= 0.82306E-03 Markov E=    -400.2088476     t=   503676.1
Qu     124299 E=     -360.1521160038 steps=  710 RMS= 0.73296E-03 Markov E=    -399.2501799     t=   503678.9
Qu     124300 E=     -399.2501787675 steps=  449 RMS= 0.78756E-03 Markov E=    -399.2501799     t=   503680.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     124301 E=     -385.9960512230 steps=  799 RMS= 0.71961E-03 Markov E=    -399.2501788     t=   503683.8
Qu     124302 E=     -395.8254355400 steps=  651 RMS= 0.88202E-03 Markov E=    -399.2501788     t=   503686.3
Qu     124303 E=     -394.6043587171 steps=  844 RMS= 0.84472E-03 Markov E=    -395.8254355     t=   503689.8
Qu     124304 E=     -395.7243421367 steps=  469 RMS= 0.97338E-03 Markov E=    -395.8254355     t=   503691.3
Qu     124305 E=     -396.8015104691 steps=  469 RMS= 0.88337E-03 Markov E=    -395.7243421     t=   503692.8
Qu     124306 E=     3292.4646304573 steps=  836 RMS= 0.54064E-03 Markov E=    -396.8015105     t=   503696.3
Qu     124307 E=     -396.8014552756 steps=  442 RMS= 0.85058E-03 Markov E=    -396.8015105     t=   503697.7
Qu     124308 E=     -396.8015029178 steps=  663 RMS= 0.92214E-03 Markov E=    -396.8014553     t=   503700.3
Qu     124309 E=     -396.8015352405 steps=  491 RMS= 0.99508E-03 Markov E=    -396.8015029     t=   503701.9
Qu     124310 E=     -396.8014171350 steps=  380 RMS= 0.95000E-03 Markov E=    -396.8015352     t=   503703.0
Qu     124311 E=     -376.5493990230 steps=  626 RMS= 0.89509E-03 Markov E=    -396.8014171     t=   503705.4
Qu     124312 E=     -396.8014606801 steps=  357 RMS= 0.77524E-03 Markov E=    -396.8014171     t=   503706.4
Qu     124313 E=     -392.9482983351 steps=  512 RMS= 0.68116E-03 Markov E=    -396.8014607     t=   503708.1
Qu     124314 E=     -385.7872717605 steps=  936 RMS= 0.97912E-03 Markov E=    -396.8014607     t=   503712.0
Qu     124315 E=     -396.8015084437 steps=  516 RMS= 0.89262E-03 Markov E=    -396.8014607     t=   503713.8
Qu     124316 E=     -396.8015087763 steps=  422 RMS= 0.94240E-03 Markov E=    -396.8015084     t=   503715.1
Qu     124317 E=     -384.8554864289 steps=  790 RMS= 0.90022E-03 Markov E=    -396.8015088     t=   503718.2
Qu     124318 E=     -394.1631160237 steps=  849 RMS= 0.88060E-03 Markov E=    -396.8015088     t=   503721.9
Qu     124319 E=     -397.9797397512 steps=  513 RMS= 0.90923E-03 Markov E=    -394.1631160     t=   503723.7
Qu     124320 E=     -396.2902274320 steps=  451 RMS= 0.98237E-03 Markov E=    -397.9797398     t=   503725.2
Qu     124321 E=     -375.1836548205 steps=  726 RMS= 0.94698E-03 Markov E=    -397.9797398     t=   503728.1
Qu     124322 E=     -397.9797182888 steps=  436 RMS= 0.91525E-03 Markov E=    -397.9797398     t=   503729.5
Qu     124323 E=     -398.6797833233 steps=  352 RMS= 0.80439E-03 Markov E=    -397.9797183     t=   503730.6
Qu     124324 E=     -402.1938921807 steps=  431 RMS= 0.90819E-03 Markov E=    -398.6797833     t=   503732.0
Qu     124325 E=     -398.4634568206 steps=  657 RMS= 0.87385E-03 Markov E=    -402.1938922     t=   503734.6
Qu     124326 E=     -388.9312602886 steps=  479 RMS= 0.97422E-03 Markov E=    -402.1938922     t=   503736.2
Qu     124327 E=     -398.4634968525 steps=  607 RMS= 0.95150E-03 Markov E=    -402.1938922     t=   503738.6
Qu     124328 E=     -398.4634971097 steps=  480 RMS= 0.79385E-03 Markov E=    -402.1938922     t=   503740.2
Qu     124329 E=     -398.4634943172 steps=  509 RMS= 0.98380E-03 Markov E=    -402.1938922     t=   503742.0
Qu     124330 E=     -398.0379069996 steps=  492 RMS= 0.67543E-03 Markov E=    -398.4634943     t=   503743.7
Qu     124331 E=     -398.0379043105 steps=  395 RMS= 0.90989E-03 Markov E=    -398.0379070     t=   503744.9
Qu     124332 E=     -398.0379140572 steps=  666 RMS= 0.66281E-03 Markov E=    -398.0379043     t=   503747.6
Qu     124333 E=     -386.7427746417 steps=  926 RMS= 0.99147E-03 Markov E=    -398.0379141     t=   503751.4
Qu     124334 E=     -398.4635105017 steps=  499 RMS= 0.62111E-03 Markov E=    -398.0379141     t=   503753.2
Qu     124335 E=     -386.0590770231 steps=  693 RMS= 0.65795E-03 Markov E=    -398.4635105     t=   503755.9
Qu     124336 E=     -398.4634938915 steps=  409 RMS= 0.79221E-03 Markov E=    -398.4635105     t=   503757.2
Qu     124337 E=     -398.4633178678 steps=  438 RMS= 0.75722E-03 Markov E=    -398.4634939     t=   503758.6
Qu     124338 E=     -398.4634995170 steps=  460 RMS= 0.86865E-03 Markov E=    -398.4633179     t=   503760.2
Qu     124339 E=     -398.4635121289 steps=  602 RMS= 0.68772E-03 Markov E=    -398.4634995     t=   503762.5
Qu     124340 E=     -390.4793706864 steps=  634 RMS= 0.89487E-03 Markov E=    -398.4635121     t=   503765.0
Qu     124341 E=     -398.4634864505 steps=  590 RMS= 0.88282E-03 Markov E=    -398.4635121     t=   503767.2
Qu     124342 E=     -398.0378963406 steps=  402 RMS= 0.85682E-03 Markov E=    -398.4634865     t=   503768.5
Qu     124343 E=     -398.0379195353 steps=  473 RMS= 0.78329E-03 Markov E=    -398.0378963     t=   503770.0
Qu     124344 E=     -398.0378801092 steps=  420 RMS= 0.90998E-03 Markov E=    -398.0379195     t=   503771.3
Qu     124345 E=     -391.3552226650 steps=  560 RMS= 0.78032E-03 Markov E=    -398.0378801     t=   503773.4
Qu     124346 E=     -396.7541381050 steps= 1032 RMS= 0.79670E-03 Markov E=    -398.0378801     t=   503778.0
Qu     124347 E=     -398.0378544174 steps=  346 RMS= 0.92353E-03 Markov E=    -398.0378801     t=   503779.0
Qu     124348 E=     -398.4633892963 steps=  472 RMS= 0.99878E-03 Markov E=    -398.0378544     t=   503780.5
Qu     124349 E=     -392.0764515687 steps=  467 RMS= 0.93381E-03 Markov E=    -398.4633893     t=   503782.1
Qu     124350 E=     -398.6646534970 steps=  660 RMS= 0.97829E-03 Markov E=    -398.4633893     t=   503784.6
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     124351 E=     2101.4208269116 steps=  628 RMS= 0.99385E-03 Markov E=    -398.6646535     t=   503787.1
Qu     124352 E=     -396.8264809776 steps=  767 RMS= 0.59634E-03 Markov E=    -398.6646535     t=   503790.2
Qu     124353 E=     -396.3238458165 steps=  566 RMS= 0.98029E-03 Markov E=    -398.6646535     t=   503792.2
Qu     124354 E=     -384.2636250847 steps=  436 RMS= 0.93721E-03 Markov E=    -398.6646535     t=   503793.6
Qu     124355 E=     -395.6829401241 steps=  820 RMS= 0.96991E-03 Markov E=    -398.6646535     t=   503797.1
Qu     124356 E=     -390.8763328740 steps=  679 RMS= 0.99270E-03 Markov E=    -398.6646535     t=   503799.8
Qu     124357 E=     -398.4635199688 steps= 1168 RMS= 0.90466E-03 Markov E=    -398.6646535     t=   503805.0
Qu     124358 E=     -391.0721752621 steps=  653 RMS= 0.75273E-03 Markov E=    -398.4635200     t=   503807.6
Qu     124359 E=     -383.0457599465 steps=  746 RMS= 0.69544E-03 Markov E=    -398.4635200     t=   503810.7
Qu     124360 E=     -392.5847387353 steps=  461 RMS= 0.97981E-03 Markov E=    -398.4635200     t=   503812.2
Qu     124361 E=     -392.8575033543 steps=  691 RMS= 0.89416E-03 Markov E=    -398.4635200     t=   503815.0
Qu     124362 E=     -388.7329026783 steps=  711 RMS= 0.71260E-03 Markov E=    -398.4635200     t=   503817.8
Qu     124363 E=     -395.6961842037 steps=  817 RMS= 0.71641E-03 Markov E=    -398.4635200     t=   503821.1
Qu     124364 E=     -387.1538372254 steps=  750 RMS= 0.98413E-03 Markov E=    -398.4635200     t=   503824.3
Qu     124365 E=     -398.4635101244 steps=  501 RMS= 0.76426E-03 Markov E=    -398.4635200     t=   503826.0
Qu     124366 E=     -393.5911942323 steps=  541 RMS= 0.55969E-03 Markov E=    -398.4635101     t=   503828.0
Qu     124367 E=     -382.8377825627 steps=  741 RMS= 0.84292E-03 Markov E=    -398.4635101     t=   503831.1
Qu     124368 E=     -397.2837863190 steps=  987 RMS= 0.66899E-03 Markov E=    -398.4635101     t=   503835.3
Qu     124369 E=     -398.0679834769 steps=  903 RMS= 0.86162E-03 Markov E=    -397.2837863     t=   503839.3
Qu     124370 E=     -398.4635005973 steps=  584 RMS= 0.87439E-03 Markov E=    -398.0679835     t=   503841.5
Qu     124371 E=     -392.1752880352 steps=  741 RMS= 0.60210E-03 Markov E=    -398.4635006     t=   503844.5
Qu     124372 E=     -389.0769915710 steps=  855 RMS= 0.91554E-03 Markov E=    -398.4635006     t=   503848.2
Qu     124373 E=     -398.0378715655 steps=  662 RMS= 0.90282E-03 Markov E=    -398.4635006     t=   503850.8
Qu     124374 E=     -398.0379018474 steps=  437 RMS= 0.93629E-03 Markov E=    -398.0378716     t=   503852.2
Qu     124375 E=     -398.4646174898 steps=  638 RMS= 0.90275E-03 Markov E=    -398.0379018     t=   503854.7
Qu     124376 E=     -381.8501248846 steps=  773 RMS= 0.87069E-03 Markov E=    -398.4646175     t=   503857.9
Qu     124377 E=     -380.6346078363 steps=  694 RMS= 0.83459E-03 Markov E=    -398.4646175     t=   503860.7
Qu     124378 E=     2980.8036045731 steps=  685 RMS= 0.99618E-03 Markov E=    -398.4646175     t=   503863.4
Qu     124379 E=     -398.4634892345 steps=  569 RMS= 0.91215E-03 Markov E=    -398.4646175     t=   503865.6
Qu     124380 E=     -398.4635009215 steps=  575 RMS= 0.84548E-03 Markov E=    -398.4634892     t=   503867.8
Qu     124381 E=     -398.4686795098 steps=  631 RMS= 0.99511E-03 Markov E=    -398.4635009     t=   503870.3
Qu     124382 E=     -395.8402282709 steps=  727 RMS= 0.86309E-03 Markov E=    -398.4686795     t=   503873.3
Qu     124383 E=     -398.4635148982 steps=  493 RMS= 0.82598E-03 Markov E=    -398.4686795     t=   503875.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124384  did not converge
Qu     124384 E=      591.3995768786 steps=  141 RMS=  33.754     Markov E=    -398.4635149     t=   503876.0
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     124385 E=     -398.4635075414 steps=  630 RMS= 0.66145E-03 Markov E=    -398.4635149     t=   503878.5
Qu     124386 E=     -398.4634919619 steps=  601 RMS= 0.71872E-03 Markov E=    -398.4635075     t=   503880.8
Qu     124387 E=     -396.3535490000 steps=  639 RMS= 0.80643E-03 Markov E=    -398.4634920     t=   503883.2
Qu     124388 E=     -388.4603932595 steps=  827 RMS= 0.97811E-03 Markov E=    -398.4634920     t=   503886.7
Qu     124389 E=     -381.8725986296 steps=  902 RMS= 0.91114E-03 Markov E=    -398.4634920     t=   503890.6
Qu     124390 E=     -395.6992839665 steps=  537 RMS= 0.99139E-03 Markov E=    -398.4634920     t=   503892.6
Qu     124391 E=     -393.0050771287 steps=  747 RMS= 0.77757E-03 Markov E=    -398.4634920     t=   503895.6
Qu     124392 E=     -396.0895393381 steps=  566 RMS= 0.94789E-03 Markov E=    -398.4634920     t=   503897.7
Qu     124393 E=     -398.4634786190 steps=  431 RMS= 0.79104E-03 Markov E=    -398.4634920     t=   503899.1
Qu     124394 E=     -398.4635062910 steps=  468 RMS= 0.93622E-03 Markov E=    -398.4634786     t=   503900.6
Qu     124395 E=     -398.2773236999 steps=  744 RMS= 0.81785E-03 Markov E=    -398.4635063     t=   503903.7
Qu     124396 E=     -398.4635118352 steps=  493 RMS= 0.80531E-03 Markov E=    -398.2773237     t=   503905.4
Qu     124397 E=     -398.4634785337 steps=  756 RMS= 0.98835E-03 Markov E=    -398.4635118     t=   503908.5
Qu     124398 E=     -384.7658774223 steps=  923 RMS= 0.73511E-03 Markov E=    -398.4634785     t=   503912.6
Qu     124399 E=     -396.2921437977 steps=  898 RMS= 0.90647E-03 Markov E=    -398.4634785     t=   503916.5
Qu     124400 E=     -390.2009055260 steps=  677 RMS= 0.79632E-03 Markov E=    -396.2921438     t=   503919.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     124401 E=     -392.8658599999 steps=  591 RMS= 0.90662E-03 Markov E=    -396.2921438     t=   503921.3
Qu     124402 E=     -397.2497441175 steps=  507 RMS= 0.78572E-03 Markov E=    -396.2921438     t=   503923.1
Qu     124403 E=     -397.2497421288 steps=  377 RMS= 0.95381E-03 Markov E=    -397.2497441     t=   503924.2
Qu     124404 E=     -395.7942589067 steps=  606 RMS= 0.98255E-03 Markov E=    -397.2497421     t=   503926.4
Qu     124405 E=     -396.8198474324 steps=  782 RMS= 0.78979E-03 Markov E=    -397.2497421     t=   503929.6
Qu     124406 E=     2990.1412078224 steps= 1222 RMS= 0.95261E-03 Markov E=    -396.8198474     t=   503935.2
Qu     124407 E=     -396.7541107790 steps=  680 RMS= 0.74577E-03 Markov E=    -396.8198474     t=   503937.9
Qu     124408 E=     -375.3029142387 steps=  604 RMS= 0.96688E-03 Markov E=    -396.7541108     t=   503940.3
Qu     124409 E=     -396.0664633017 steps=  880 RMS= 0.73874E-03 Markov E=    -396.7541108     t=   503944.0
Qu     124410 E=     -394.0792033420 steps=  611 RMS= 0.97434E-03 Markov E=    -396.7541108     t=   503946.3
Qu     124411 E=     -376.8512671203 steps=  802 RMS= 0.74438E-03 Markov E=    -396.7541108     t=   503949.6
Qu     124412 E=     -394.7561682708 steps=  760 RMS= 0.92230E-03 Markov E=    -396.7541108     t=   503952.7
Qu     124413 E=     -398.4634982677 steps=  641 RMS= 0.99251E-03 Markov E=    -396.7541108     t=   503955.3
Qu     124414 E=     -402.9004799912 steps=  511 RMS= 0.88719E-03 Markov E=    -398.4634983     t=   503957.1
Qu     124415 E=     -388.0312812027 steps=  489 RMS= 0.94107E-03 Markov E=    -402.9004800     t=   503958.8
Qu     124416 E=     -384.8019038064 steps= 1013 RMS= 0.98886E-03 Markov E=    -402.9004800     t=   503963.3
Qu     124417 E=     2111.3309458819 steps=  866 RMS= 0.67363E-03 Markov E=    -402.9004800     t=   503967.0
Qu     124418 E=     -395.4387249911 steps=  659 RMS= 0.53416E-03 Markov E=    -402.9004800     t=   503969.6
Qu     124419 E=     -395.4337285618 steps=  808 RMS= 0.72237E-03 Markov E=    -402.9004800     t=   503973.0
Qu     124420 E=     -390.8626255300 steps=  701 RMS= 0.83161E-03 Markov E=    -402.9004800     t=   503975.8
Qu     124421 E=     -395.7538929240 steps=  474 RMS= 0.97282E-03 Markov E=    -402.9004800     t=   503977.4
Qu     124422 E=     -403.9927006142 steps=  356 RMS= 0.97021E-03 Markov E=    -402.9004800     t=   503978.5
Qu     124423 E=   146254.1113033360 steps= 4470 RMS= 0.84468E-03 Markov E=    -403.9927006     t=   504002.4
Qu     124424 E=     -395.5166523872 steps=  784 RMS= 0.91241E-03 Markov E=    -403.9927006     t=   504005.7
Qu     124425 E=     -403.9926762368 steps=  332 RMS= 0.98561E-03 Markov E=    -403.9927006     t=   504006.7
Qu     124426 E=     -403.9926771192 steps=  334 RMS= 0.97444E-03 Markov E=    -403.9926762     t=   504007.6
Qu     124427 E=     -383.0416741514 steps=  641 RMS= 0.81519E-03 Markov E=    -403.9926771     t=   504010.1
Qu     124428 E=     -398.4502355203 steps=  388 RMS= 0.91214E-03 Markov E=    -403.9926771     t=   504011.3
Qu     124429 E=     -382.1752996403 steps=  446 RMS= 0.79878E-03 Markov E=    -403.9926771     t=   504012.7
Qu     124430 E=     -402.9004629741 steps=  341 RMS= 0.74073E-03 Markov E=    -403.9926771     t=   504013.7
Qu     124431 E=     -403.9927017624 steps=  367 RMS= 0.83915E-03 Markov E=    -403.9926771     t=   504014.8
Qu     124432 E=     -402.9004388316 steps=  415 RMS= 0.86268E-03 Markov E=    -403.9927018     t=   504016.1
Qu     124433 E=     -398.1208750592 steps=  535 RMS= 0.90423E-03 Markov E=    -403.9927018     t=   504018.1
Qu     124434 E=     -399.2055556143 steps=  555 RMS= 0.95908E-03 Markov E=    -403.9927018     t=   504020.1
Qu     124435 E=     -386.0085678545 steps=  494 RMS= 0.80920E-03 Markov E=    -403.9927018     t=   504021.7
Qu     124436 E=     -403.9926445460 steps=  381 RMS= 0.83790E-03 Markov E=    -403.9927018     t=   504022.9
Qu     124437 E=     -380.1144076011 steps=  886 RMS= 0.61953E-03 Markov E=    -403.9926445     t=   504026.6
Qu     124438 E=     -403.9926762905 steps=  328 RMS= 0.98920E-03 Markov E=    -403.9926445     t=   504027.6
Qu     124439 E=     -403.9926972507 steps=  483 RMS= 0.66510E-03 Markov E=    -403.9926763     t=   504029.3
Qu     124440 E=     -396.3210152950 steps=  838 RMS= 0.68189E-03 Markov E=    -403.9926973     t=   504032.8
Qu     124441 E=     -388.8674510456 steps= 1255 RMS= 0.96125E-03 Markov E=    -403.9926973     t=   504038.7
Qu     124442 E=     -389.6374913222 steps=  623 RMS= 0.82505E-03 Markov E=    -403.9926973     t=   504041.1
Qu     124443 E=     -403.9926428595 steps=  495 RMS= 0.92153E-03 Markov E=    -403.9926973     t=   504042.8
Qu     124444 E=     2097.3924615785 steps=  704 RMS= 0.85047E-03 Markov E=    -403.9926429     t=   504045.6
Qu     124445 E=     -384.8031178058 steps=  356 RMS= 0.83507E-03 Markov E=    -403.9926429     t=   504046.6
Qu     124446 E=     -403.9926875339 steps=  492 RMS= 0.90651E-03 Markov E=    -403.9926429     t=   504048.4
Qu     124447 E=     -386.4861924854 steps=  533 RMS= 0.95029E-03 Markov E=    -403.9926875     t=   504050.3
Qu     124448 E=     -386.5114630956 steps=  616 RMS= 0.76176E-03 Markov E=    -403.9926875     t=   504052.6
Qu     124449 E=     -390.8953990635 steps=  914 RMS= 0.89816E-03 Markov E=    -403.9926875     t=   504056.5
Qu     124450 E=     -403.9926947883 steps=  373 RMS= 0.93125E-03 Markov E=    -403.9926875     t=   504057.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench  124451  did not converge
Qu     124451 E=  1169388.0153028750 steps=10000 RMS=  2.7791     Markov E=    -403.9926948     t=   504112.5
Qu     124452 E=     -396.3709677172 steps=  439 RMS= 0.90671E-03 Markov E=    -403.9926948     t=   504114.0
Qu     124453 E=     -398.3187979695 steps=  682 RMS= 0.89027E-03 Markov E=    -403.9926948     t=   504116.8
Qu     124454 E=     -392.5486176457 steps=  959 RMS= 0.86251E-03 Markov E=    -403.9926948     t=   504120.9
Qu     124455 E=     -403.9926842743 steps=  416 RMS= 0.93110E-03 Markov E=    -403.9926948     t=   504122.2
Qu     124456 E=     -402.9004864528 steps=  532 RMS= 0.84896E-03 Markov E=    -403.9926843     t=   504124.1
Qu     124457 E=     -403.9927138997 steps=  594 RMS= 0.70751E-03 Markov E=    -403.9926843     t=   504126.5
Qu     124458 E=   147517.5581226189 steps= 3602 RMS= 0.82468E-03 Markov E=    -403.9927139     t=   504145.5
Qu     124459 E=     -403.9926981980 steps=  510 RMS= 0.84211E-03 Markov E=    -403.9927139     t=   504147.4
Qu     124460 E=     -400.3100814469 steps=  414 RMS= 0.95094E-03 Markov E=    -403.9926982     t=   504148.7
Qu     124461 E=     -403.9926843088 steps=  492 RMS= 0.71645E-03 Markov E=    -403.9926982     t=   504150.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124462  did not converge
Qu     124462 E=   557670.0653709191 steps= 5299 RMS= 0.10196E-01 Markov E=    -403.9926843     t=   504179.2
Qu     124463 E=     -391.8434643017 steps=  841 RMS= 0.91009E-03 Markov E=    -403.9926843     t=   504182.7
Qu     124464 E=     -378.6312427977 steps=  782 RMS= 0.87625E-03 Markov E=    -403.9926843     t=   504186.1
Qu     124465 E=     -385.6758213143 steps=  458 RMS= 0.94233E-03 Markov E=    -403.9926843     t=   504187.6
Qu     124466 E=     -403.9926876048 steps=  349 RMS= 0.94979E-03 Markov E=    -403.9926843     t=   504188.6
Qu     124467 E=     -377.3755278542 steps=  745 RMS= 0.75018E-03 Markov E=    -403.9926876     t=   504191.5
Qu     124468 E=     -403.9927010972 steps=  535 RMS= 0.90086E-03 Markov E=    -403.9926876     t=   504193.4
Qu     124469 E=     -403.9926808979 steps=  436 RMS= 0.95322E-03 Markov E=    -403.9927011     t=   504194.8
Qu     124470 E=     -392.8215562168 steps=  689 RMS= 0.97531E-03 Markov E=    -403.9926809     t=   504197.6
Qu     124471 E=     -403.9926970614 steps=  532 RMS= 0.88492E-03 Markov E=    -403.9926809     t=   504199.5
WARNING - Quench  124472  did not converge
Qu     124472 E=  1454355.4336659360 steps=10000 RMS= 0.49137     Markov E=    -403.9926971     t=   504255.5
Qu     124473 E=     -393.9764989197 steps=  419 RMS= 0.85837E-03 Markov E=    -403.9926971     t=   504256.8
Qu     124474 E=     2993.5433838149 steps=  904 RMS= 0.64003E-03 Markov E=    -403.9926971     t=   504260.7
Qu     124475 E=     -403.9926988472 steps=  416 RMS= 0.81259E-03 Markov E=    -403.9926971     t=   504262.0
Qu     124476 E=     -403.9926671961 steps=  677 RMS= 0.87452E-03 Markov E=    -403.9926988     t=   504264.7
Qu     124477 E=     -402.5005073410 steps=  522 RMS= 0.81055E-03 Markov E=    -403.9926672     t=   504266.5
Qu     124478 E=     -391.8465449954 steps=  589 RMS= 0.91669E-03 Markov E=    -403.9926672     t=   504268.7
Qu     124479 E=     -397.8418030474 steps=  468 RMS= 0.91076E-03 Markov E=    -403.9926672     t=   504270.3
Qu     124480 E=     -392.5485241848 steps=  915 RMS= 0.76380E-03 Markov E=    -403.9926672     t=   504274.3
Qu     124481 E=     -378.4759985886 steps=  609 RMS= 0.90899E-03 Markov E=    -403.9926672     t=   504276.5
Qu     124482 E=     -397.7145000870 steps=  533 RMS= 0.93738E-03 Markov E=    -403.9926672     t=   504278.4
Qu     124483 E=     -383.0987902836 steps=  694 RMS= 0.83411E-03 Markov E=    -403.9926672     t=   504281.1
Qu     124484 E=     -377.8091910377 steps=  782 RMS= 0.97975E-03 Markov E=    -403.9926672     t=   504284.3
Qu     124485 E=     -399.2055281097 steps=  424 RMS= 0.99744E-03 Markov E=    -403.9926672     t=   504285.7
Qu     124486 E=     -403.9759070125 steps=  486 RMS= 0.75747E-03 Markov E=    -403.9926672     t=   504287.3
Qu     124487 E=     -384.2720269637 steps=  584 RMS= 0.91500E-03 Markov E=    -403.9759070     t=   504289.4
Qu     124488 E=     -397.6339141506 steps=  437 RMS= 0.84281E-03 Markov E=    -403.9759070     t=   504290.8
newres> Moving current best minimum to position      4 in the AVOID list E=    -405.3216854    
newres> Energy has not improved since step   119487 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     124489 E=     -388.4018425232 steps=  789 RMS= 0.88419E-03 Markov E=    -403.6988041     t=   504298.4
Qu     124490 E=     -397.8817357231 steps=  764 RMS= 0.89688E-03 Markov E=    -403.6988041     t=   504301.6
Qu     124491 E=     -379.7457640379 steps=  782 RMS= 0.90265E-03 Markov E=    -403.6988041     t=   504304.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124492  did not converge
Qu     124492 E=     -399.4656263592 steps=  988 RMS= 0.33855     Markov E=    -403.6988041     t=   504309.4
Qu     124493 E=     -390.0877564856 steps=  541 RMS= 0.60626E-03 Markov E=    -399.4656264     t=   504311.4
Qu     124494 E=     -402.9671967144 steps=  431 RMS= 0.97855E-03 Markov E=    -399.4656264     t=   504312.8
Qu     124495 E=     -402.9670419255 steps=  307 RMS= 0.94055E-03 Markov E=    -402.9671967     t=   504313.6
Qu     124496 E=     -382.9332838967 steps=  646 RMS= 0.98109E-03 Markov E=    -402.9670419     t=   504316.2
Qu     124497 E=     -404.6655389874 steps=  676 RMS= 0.83929E-03 Markov E=    -402.9670419     t=   504319.0
Qu     124498 E=     -400.8640967786 steps=  712 RMS= 0.90940E-03 Markov E=    -404.6655390     t=   504321.9
Qu     124499 E=     -404.6655210973 steps=  339 RMS= 0.76049E-03 Markov E=    -404.6655390     t=   504322.9
Qu     124500 E=     -385.2764394714 steps=  466 RMS= 0.94544E-03 Markov E=    -404.6655211     t=   504324.4
Acceptance ratio for previous     50 steps=  0.3846  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     124501 E=     -394.9971930008 steps=  369 RMS= 0.94725E-03 Markov E=    -404.6655211     t=   504325.5
Qu     124502 E=     -402.0678334819 steps=  579 RMS= 0.65472E-03 Markov E=    -404.6655211     t=   504327.7
WARNING - Quench  124503  did not converge
Qu     124503 E=  1488120.4181138860 steps=10000 RMS= 0.15551     Markov E=    -402.0678335     t=   504382.8
Qu     124504 E=     -396.5647823498 steps=  396 RMS= 0.93912E-03 Markov E=    -402.0678335     t=   504384.0
Qu     124505 E=     -403.1508498578 steps=  778 RMS= 0.40054E-03 Markov E=    -402.0678335     t=   504387.3
Qu     124506 E=     -381.1063643313 steps=  657 RMS= 0.86805E-03 Markov E=    -403.1508499     t=   504389.7
Qu     124507 E=     -383.3588982720 steps=  769 RMS= 0.80552E-03 Markov E=    -403.1508499     t=   504392.9
Qu     124508 E=     -382.5438327398 steps=  574 RMS= 0.92612E-03 Markov E=    -403.1508499     t=   504394.9
Qu     124509 E=     -391.7033844855 steps=  504 RMS= 0.71590E-03 Markov E=    -403.1508499     t=   504396.5
Qu     124510 E=     -401.9006594405 steps=  344 RMS= 0.96966E-03 Markov E=    -403.1508499     t=   504397.5
Qu     124511 E=     -404.1459212005 steps=  502 RMS= 0.95491E-03 Markov E=    -401.9006594     t=   504399.3
Qu     124512 E=     -394.3364012669 steps=  500 RMS= 0.74423E-03 Markov E=    -404.1459212     t=   504401.0
WARNING - Quench  124513  did not converge
Qu     124513 E=  1015989.8127647300 steps=10000 RMS=  2.7928     Markov E=    -404.1459212     t=   504455.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124514  did not converge
Qu     124514 E=     2978.0279264831 steps=  995 RMS= 0.14563E-01 Markov E=    -404.1459212     t=   504460.1
Qu     124515 E=     -396.3676628558 steps=  397 RMS= 0.91992E-03 Markov E=    -404.1459212     t=   504461.3
Qu     124516 E=     -393.8585859967 steps=  578 RMS= 0.93190E-03 Markov E=    -404.1459212     t=   504463.4
Qu     124517 E=     -385.0025566218 steps=  668 RMS= 0.69348E-03 Markov E=    -404.1459212     t=   504465.9
Qu     124518 E=     -392.1238203093 steps=  627 RMS= 0.99613E-03 Markov E=    -404.1459212     t=   504468.3
Qu     124519 E=     -402.2575094402 steps=  650 RMS= 0.84830E-03 Markov E=    -404.1459212     t=   504470.8
Qu     124520 E=     -404.1024875794 steps=  427 RMS= 0.98374E-03 Markov E=    -404.1459212     t=   504472.2
Qu     124521 E=     -396.4274671595 steps=  593 RMS= 0.98519E-03 Markov E=    -404.1024876     t=   504474.3
Qu     124522 E=     -382.6038844837 steps=  908 RMS= 0.88269E-03 Markov E=    -404.1024876     t=   504478.0
Qu     124523 E=     -395.6752877459 steps=  823 RMS= 0.78566E-03 Markov E=    -404.1024876     t=   504481.4
WARNING - Quench  124524  did not converge
Qu     124524 E=   970751.7288268321 steps=10000 RMS= 0.88223     Markov E=    -404.1024876     t=   504534.7
Qu     124525 E=     -386.9968157573 steps=  742 RMS= 0.80178E-03 Markov E=    -404.1024876     t=   504537.7
Qu     124526 E=     -404.1459061098 steps=  355 RMS= 0.78952E-03 Markov E=    -404.1024876     t=   504538.7
Qu     124527 E=     -389.5899929254 steps=  682 RMS= 0.95530E-03 Markov E=    -404.1459061     t=   504541.4
Qu     124528 E=     -399.1981803255 steps=  498 RMS= 0.86657E-03 Markov E=    -404.1459061     t=   504543.1
Qu     124529 E=     -389.1747935751 steps=  539 RMS= 0.97695E-03 Markov E=    -404.1459061     t=   504545.1
Qu     124530 E=     -403.4508534729 steps=  682 RMS= 0.88514E-03 Markov E=    -404.1459061     t=   504547.9
Qu     124531 E=     -394.9339481666 steps=  882 RMS= 0.69060E-03 Markov E=    -404.1459061     t=   504551.6
Qu     124532 E=     -394.8136254212 steps=  608 RMS= 0.77524E-03 Markov E=    -404.1459061     t=   504554.0
Qu     124533 E=     -398.2409801958 steps=  414 RMS= 0.92623E-03 Markov E=    -404.1459061     t=   504555.3
Qu     124534 E=     -404.1459098319 steps=  358 RMS= 0.90015E-03 Markov E=    -404.1459061     t=   504556.3
WARNING - Quench  124535  did not converge
Qu     124535 E=   416560.2902133049 steps=10000 RMS= 0.40274     Markov E=    -404.1459098     t=   504609.5
Qu     124536 E=     -392.3887581279 steps=  697 RMS= 0.93402E-03 Markov E=    -404.1459098     t=   504612.3
Qu     124537 E=     -404.1024913639 steps=  307 RMS= 0.99513E-03 Markov E=    -404.1459098     t=   504613.1
Qu     124538 E=     -403.2164010727 steps=  603 RMS= 0.98224E-03 Markov E=    -404.1024914     t=   504615.4
Qu     124539 E=     2107.4180643947 steps=  426 RMS= 0.87433E-03 Markov E=    -403.2164011     t=   504616.8
Qu     124540 E=     -402.7047343284 steps=  528 RMS= 0.91585E-03 Markov E=    -403.2164011     t=   504618.6
Qu     124541 E=     2099.9130449830 steps=  481 RMS= 0.96793E-03 Markov E=    -402.7047343     t=   504620.3
Qu     124542 E=     -402.7047337660 steps=  398 RMS= 0.95038E-03 Markov E=    -402.7047343     t=   504621.5
Qu     124543 E=     -375.4615227149 steps=  540 RMS= 0.82170E-03 Markov E=    -402.7047338     t=   504623.4
Qu     124544 E=     -387.5451618236 steps=  730 RMS= 0.78028E-03 Markov E=    -402.7047338     t=   504626.3
Qu     124545 E=     -402.7047001414 steps=  445 RMS= 0.93929E-03 Markov E=    -402.7047338     t=   504627.8
Qu     124546 E=     2960.5435444158 steps=  398 RMS= 0.82263E-03 Markov E=    -402.7047001     t=   504629.0
Qu     124547 E=     -402.7047368689 steps=  451 RMS= 0.96487E-03 Markov E=    -402.7047001     t=   504630.5
Qu     124548 E=     -386.3636078757 steps=  949 RMS= 0.89439E-03 Markov E=    -402.7047369     t=   504634.5
Qu     124549 E=     -402.7047388365 steps=  397 RMS= 0.79868E-03 Markov E=    -402.7047369     t=   504635.7
Qu     124550 E=     -403.4827624570 steps=  667 RMS= 0.94072E-03 Markov E=    -402.7047388     t=   504638.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     124551 E=     -380.3052320971 steps=  727 RMS= 0.84497E-03 Markov E=    -403.4827625     t=   504641.3
Qu     124552 E=     -386.4043572545 steps=  731 RMS= 0.72906E-03 Markov E=    -403.4827625     t=   504644.3
Qu     124553 E=     -399.7542290662 steps=  442 RMS= 0.96571E-03 Markov E=    -403.4827625     t=   504645.7
Qu     124554 E=     -402.7898156232 steps=  602 RMS= 0.94287E-03 Markov E=    -403.4827625     t=   504648.0
Qu     124555 E=     -389.2011282637 steps=  816 RMS= 0.98775E-03 Markov E=    -403.4827625     t=   504651.3
WARNING - Quench  124556  did not converge
Qu     124556 E=  1666591.5960260940 steps=10000 RMS=  7.7864     Markov E=    -403.4827625     t=   504707.9
Qu     124557 E=     -402.4337702149 steps=  849 RMS= 0.92139E-03 Markov E=    -403.4827625     t=   504711.6
Qu     124558 E=     -398.4088969713 steps=  627 RMS= 0.84855E-03 Markov E=    -402.4337702     t=   504714.1
Qu     124559 E=     -380.3271319237 steps= 1058 RMS= 0.86426E-03 Markov E=    -402.4337702     t=   504718.9
Qu     124560 E=     -399.7071472258 steps=  436 RMS= 0.87142E-03 Markov E=    -402.4337702     t=   504720.4
Qu     124561 E=     -395.0116726717 steps=  399 RMS= 0.98780E-03 Markov E=    -402.4337702     t=   504721.6
Qu     124562 E=     -400.9411490645 steps=  481 RMS= 0.89461E-03 Markov E=    -402.4337702     t=   504723.4
Qu     124563 E=     -380.0974119321 steps=  849 RMS= 0.97349E-03 Markov E=    -402.4337702     t=   504727.1
Qu     124564 E=     -401.5384974880 steps=  430 RMS= 0.71074E-03 Markov E=    -402.4337702     t=   504728.4
WARNING - Quench  124565  did not converge
Qu     124565 E=  1046657.1020651670 steps=10000 RMS= 0.15701     Markov E=    -401.5384975     t=   504783.6
Qu     124566 E=     -372.4198587632 steps=  711 RMS= 0.89303E-03 Markov E=    -401.5384975     t=   504786.5
Qu     124567 E=     -403.4828247981 steps=  635 RMS= 0.99963E-03 Markov E=    -401.5384975     t=   504789.0
Qu     124568 E=     -402.9471794448 steps=  486 RMS= 0.90755E-03 Markov E=    -403.4828248     t=   504790.6
Qu     124569 E=     -398.9993998526 steps=  692 RMS= 0.81932E-03 Markov E=    -403.4828248     t=   504793.4
Qu     124570 E=     -391.1799232881 steps=  472 RMS= 0.94282E-03 Markov E=    -403.4828248     t=   504794.9
Qu     124571 E=     -397.2682078899 steps=  389 RMS= 0.90047E-03 Markov E=    -403.4828248     t=   504796.2
Qu     124572 E=     -403.4828032281 steps=  416 RMS= 0.84687E-03 Markov E=    -403.4828248     t=   504797.5
Qu     124573 E=     -403.4828040071 steps=  360 RMS= 0.83666E-03 Markov E=    -403.4828032     t=   504798.6
Qu     124574 E=     -395.1375028563 steps=  830 RMS= 0.92014E-03 Markov E=    -403.4828040     t=   504802.1
Qu     124575 E=     -402.9471737113 steps=  330 RMS= 0.83199E-03 Markov E=    -403.4828040     t=   504803.1
Qu     124576 E=     -403.4828141022 steps=  510 RMS= 0.82659E-03 Markov E=    -403.4828040     t=   504804.9
Qu     124577 E=     -402.7898470966 steps=  747 RMS= 0.61748E-03 Markov E=    -403.4828141     t=   504808.0
Qu     124578 E=     -403.4828070247 steps=  387 RMS= 0.93762E-03 Markov E=    -402.7898471     t=   504809.2
Qu     124579 E=     -379.3938701351 steps=  691 RMS= 0.87404E-03 Markov E=    -403.4828070     t=   504811.9
Qu     124580 E=     3273.1581100230 steps=  582 RMS= 0.90705E-03 Markov E=    -403.4828070     t=   504814.1
Qu     124581 E=     3000.1232012473 steps=  850 RMS= 0.88998E-03 Markov E=    -403.4828070     t=   504817.8
Qu     124582 E=     -380.1665357988 steps=  544 RMS= 0.77801E-03 Markov E=    -403.4828070     t=   504819.7
Qu     124583 E=     -402.7898974331 steps=  515 RMS= 0.96738E-03 Markov E=    -403.4828070     t=   504821.5
Qu     124584 E=     -393.3588398186 steps=  900 RMS= 0.89506E-03 Markov E=    -402.7898974     t=   504825.4
Qu     124585 E=     -383.1349460956 steps=  561 RMS= 0.86106E-03 Markov E=    -402.7898974     t=   504827.4
Qu     124586 E=     -403.4827954783 steps=  341 RMS= 0.98150E-03 Markov E=    -402.7898974     t=   504828.4
Qu     124587 E=     -388.5809654544 steps=  740 RMS= 0.90693E-03 Markov E=    -403.4827955     t=   504831.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     124588 E=     -380.9820797173 steps=  875 RMS= 0.79800E-03 Markov E=    -403.4827955     t=   504835.5
Qu     124589 E=     -391.6220563288 steps=  757 RMS= 0.97865E-03 Markov E=    -403.4827955     t=   504838.6
Qu     124590 E=     -378.8277496502 steps=  971 RMS= 0.81576E-03 Markov E=    -403.4827955     t=   504843.0
Qu     124591 E=     -386.6164995878 steps=  841 RMS= 0.68707E-03 Markov E=    -403.4827955     t=   504846.5
Qu     124592 E=     -399.2981145617 steps=  382 RMS= 0.94954E-03 Markov E=    -403.4827955     t=   504847.6
Qu     124593 E=     -374.7185109996 steps=  761 RMS= 0.79929E-03 Markov E=    -399.2981146     t=   504850.6
Qu     124594 E=     -402.9264762074 steps=  707 RMS= 0.90862E-03 Markov E=    -399.2981146     t=   504853.5
Qu     124595 E=     -394.5017082852 steps=  721 RMS= 0.92413E-03 Markov E=    -402.9264762     t=   504856.5
Qu     124596 E=     -394.1112248276 steps=  493 RMS= 0.86596E-03 Markov E=    -402.9264762     t=   504858.3
Qu     124597 E=     -395.6777223603 steps=  786 RMS= 0.87449E-03 Markov E=    -402.9264762     t=   504861.5
Qu     124598 E=     -402.9218330384 steps=  309 RMS= 0.75435E-03 Markov E=    -402.9264762     t=   504862.4
Qu     124599 E=     -399.7668683393 steps=  700 RMS= 0.92892E-03 Markov E=    -402.9218330     t=   504865.2
Qu     124600 E=     -402.9218184006 steps=  366 RMS= 0.64986E-03 Markov E=    -402.9218330     t=   504866.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     124601 E=     -395.1444767086 steps=  446 RMS= 0.96425E-03 Markov E=    -402.9218184     t=   504867.8
Qu     124602 E=     -399.7578842064 steps=  499 RMS= 0.93668E-03 Markov E=    -402.9218184     t=   504869.6
Qu     124603 E=     -399.7563231584 steps=  404 RMS= 0.81321E-03 Markov E=    -402.9218184     t=   504870.8
Qu     124604 E=     -382.7505819024 steps=  790 RMS= 0.76084E-03 Markov E=    -402.9218184     t=   504874.0
Qu     124605 E=     -399.7563272418 steps=  505 RMS= 0.81220E-03 Markov E=    -402.9218184     t=   504875.7
Qu     124606 E=     -398.5205210461 steps=  447 RMS= 0.90308E-03 Markov E=    -402.9218184     t=   504877.2
Qu     124607 E=     -398.5205724369 steps=  422 RMS= 0.93621E-03 Markov E=    -398.5205210     t=   504878.5
Qu     124608 E=     -380.7296627534 steps=  656 RMS= 0.81384E-03 Markov E=    -398.5205724     t=   504881.1
Qu     124609 E=     -398.5205553382 steps=  490 RMS= 0.96029E-03 Markov E=    -398.5205724     t=   504882.7
Qu     124610 E=     -398.5205220623 steps=  592 RMS= 0.81408E-03 Markov E=    -398.5205553     t=   504885.0
Qu     124611 E=     -398.5257380958 steps=  674 RMS= 0.79219E-03 Markov E=    -398.5205221     t=   504887.6
Qu     124612 E=     -394.0118397227 steps=  847 RMS= 0.88254E-03 Markov E=    -398.5257381     t=   504891.1
Qu     124613 E=     -394.3795048325 steps=  684 RMS= 0.81415E-03 Markov E=    -398.5257381     t=   504893.8
Qu     124614 E=     -392.1043672247 steps=  555 RMS= 0.95633E-03 Markov E=    -398.5257381     t=   504895.7
Qu     124615 E=     -394.3157366192 steps=  721 RMS= 0.99820E-03 Markov E=    -398.5257381     t=   504898.6
Qu     124616 E=     -393.2869659372 steps=  607 RMS= 0.72755E-03 Markov E=    -398.5257381     t=   504901.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124617  did not converge
Qu     124617 E=   389263.3634130320 steps= 9603 RMS= 0.50865E-02 Markov E=    -398.5257381     t=   504955.0
Qu     124618 E=     -398.5204835737 steps=  456 RMS= 0.95437E-03 Markov E=    -398.5257381     t=   504956.5
Qu     124619 E=     3283.9107776168 steps=  576 RMS= 0.76172E-03 Markov E=    -398.5204836     t=   504958.6
Qu     124620 E=     -390.7763852078 steps=  735 RMS= 0.87236E-03 Markov E=    -398.5204836     t=   504961.4
Qu     124621 E=     -397.6512233361 steps=  961 RMS= 0.71877E-03 Markov E=    -398.5204836     t=   504965.6
Qu     124622 E=     -398.5208989115 steps=  654 RMS= 0.97986E-03 Markov E=    -398.5204836     t=   504968.2
Qu     124623 E=     -383.3624213724 steps=  858 RMS= 0.62943E-03 Markov E=    -398.5208989     t=   504971.8
WARNING - Quench  124624  did not converge
Qu     124624 E=   403054.6932249035 steps=10000 RMS= 0.65643E-02 Markov E=    -398.5208989     t=   505026.8
Qu     124625 E=     -395.9628855432 steps=  403 RMS= 0.98582E-03 Markov E=    -398.5208989     t=   505028.0
Qu     124626 E=     -398.1406236712 steps=  671 RMS= 0.90965E-03 Markov E=    -395.9628855     t=   505030.6
Qu     124627 E=     -390.4282763099 steps=  608 RMS= 0.77971E-03 Markov E=    -398.1406237     t=   505032.8
Qu     124628 E=     -398.5205082201 steps=  640 RMS= 0.96512E-03 Markov E=    -398.1406237     t=   505035.3
Qu     124629 E=     -385.6862395555 steps= 1012 RMS= 0.57047E-03 Markov E=    -398.5205082     t=   505039.7
Qu     124630 E=     -395.1246766857 steps=  642 RMS= 0.83797E-03 Markov E=    -398.5205082     t=   505042.2
Qu     124631 E=     2993.7432540224 steps=  846 RMS= 0.82229E-03 Markov E=    -398.5205082     t=   505045.8
Qu     124632 E=     -388.0746778078 steps=  729 RMS= 0.75256E-03 Markov E=    -398.5205082     t=   505048.6
WARNING - Quench  124633  did not converge
Qu     124633 E=  1053889.2969306290 steps=10000 RMS= 0.47110     Markov E=    -398.5205082     t=   505103.3
Qu     124634 E=     4018.4520723323 steps= 1034 RMS= 0.69023E-03 Markov E=    -398.5205082     t=   505108.0
Qu     124635 E=     -398.5205686584 steps=  500 RMS= 0.79581E-03 Markov E=    -398.5205082     t=   505109.8
Qu     124636 E=     3258.9162965537 steps=  620 RMS= 0.83116E-03 Markov E=    -398.5205687     t=   505112.2
Qu     124637 E=     -400.0849432587 steps=  478 RMS= 0.87129E-03 Markov E=    -398.5205687     t=   505113.8
Qu     124638 E=     -393.7975331933 steps=  577 RMS= 0.89007E-03 Markov E=    -400.0849433     t=   505116.0
Qu     124639 E=     -395.8396000540 steps=  613 RMS= 0.81470E-03 Markov E=    -400.0849433     t=   505118.4
Qu     124640 E=     2982.1807834077 steps=  587 RMS= 0.96151E-03 Markov E=    -400.0849433     t=   505120.6
Qu     124641 E=     -396.1452698690 steps= 1199 RMS= 0.80373E-03 Markov E=    -400.0849433     t=   505126.2
Qu     124642 E=     -397.8178684771 steps=  369 RMS= 0.87130E-03 Markov E=    -396.1452699     t=   505127.3
Qu     124643 E=     -393.0466902428 steps=  574 RMS= 0.94940E-03 Markov E=    -397.8178685     t=   505129.4
Qu     124644 E=     -390.2913672062 steps=  725 RMS= 0.95373E-03 Markov E=    -397.8178685     t=   505132.4
Qu     124645 E=     -393.1873147814 steps=  503 RMS= 0.84567E-03 Markov E=    -397.8178685     t=   505134.1
Qu     124646 E=     -389.6393768823 steps=  987 RMS= 0.59018E-03 Markov E=    -397.8178685     t=   505138.4
Qu     124647 E=     -397.9723965211 steps=  371 RMS= 0.68059E-03 Markov E=    -397.8178685     t=   505139.5
Qu     124648 E=     -398.2908687099 steps=  675 RMS= 0.70039E-03 Markov E=    -397.9723965     t=   505142.2
Qu     124649 E=     -398.2900345970 steps=  317 RMS= 0.75312E-03 Markov E=    -398.2908687     t=   505143.1
Qu     124650 E=     -393.2677377542 steps=  825 RMS= 0.98870E-03 Markov E=    -398.2900346     t=   505146.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     124651 E=     -398.4552265906 steps=  495 RMS= 0.94298E-03 Markov E=    -398.2900346     t=   505148.2
Qu     124652 E=     -395.8115377367 steps=  464 RMS= 0.95863E-03 Markov E=    -398.4552266     t=   505149.7
Qu     124653 E=     -386.0124693509 steps=  584 RMS= 0.97340E-03 Markov E=    -398.4552266     t=   505151.9
Qu     124654 E=     -390.3923142382 steps=  749 RMS= 0.83447E-03 Markov E=    -398.4552266     t=   505154.8
Qu     124655 E=     -383.9891639889 steps=  765 RMS= 0.91942E-03 Markov E=    -398.4552266     t=   505157.9
Qu     124656 E=     -392.2940466805 steps=  800 RMS= 0.91316E-03 Markov E=    -398.4552266     t=   505161.3
Qu     124657 E=     2105.1540234552 steps=  477 RMS= 0.86602E-03 Markov E=    -398.4552266     t=   505162.9
Qu     124658 E=     -393.0891739133 steps= 1024 RMS= 0.99672E-03 Markov E=    -398.4552266     t=   505167.5
Qu     124659 E=     -387.1134560998 steps=  664 RMS= 0.93785E-03 Markov E=    -398.4552266     t=   505170.0
Qu     124660 E=     -397.7949529067 steps=  401 RMS= 0.77963E-03 Markov E=    -398.4552266     t=   505171.3
Qu     124661 E=     -396.1325004302 steps=  668 RMS= 0.82446E-03 Markov E=    -397.7949529     t=   505173.8
Qu     124662 E=     -396.1349357878 steps=  409 RMS= 0.90171E-03 Markov E=    -396.1325004     t=   505175.0
Qu     124663 E=     -384.9986698328 steps=  477 RMS= 0.86798E-03 Markov E=    -396.1349358     t=   505176.6
WARNING - Quench  124664  did not converge
Qu     124664 E=   930721.6629368981 steps=10000 RMS=  5.3232     Markov E=    -396.1349358     t=   505231.1
Qu     124665 E=     -390.6385513063 steps=  625 RMS= 0.82607E-03 Markov E=    -396.1349358     t=   505233.5
Qu     124666 E=     -396.1349219121 steps=  303 RMS= 0.96888E-03 Markov E=    -396.1349358     t=   505234.3
Qu     124667 E=     -382.5903048095 steps=  800 RMS= 0.79365E-03 Markov E=    -396.1349219     t=   505237.5
Qu     124668 E=     -380.1089764100 steps=  786 RMS= 0.91949E-03 Markov E=    -396.1349219     t=   505240.6
Qu     124669 E=     -394.1553708832 steps=  802 RMS= 0.84037E-03 Markov E=    -396.1349219     t=   505243.9
Qu     124670 E=     -392.0153501076 steps=  412 RMS= 0.93328E-03 Markov E=    -396.1349219     t=   505245.2
Qu     124671 E=     -382.3490346512 steps=  655 RMS= 0.89225E-03 Markov E=    -396.1349219     t=   505247.7
Qu     124672 E=     -376.4303860752 steps=  603 RMS= 0.97720E-03 Markov E=    -396.1349219     t=   505249.8
WARNING - Quench  124673  did not converge
Qu     124673 E=   947827.8519807233 steps=10000 RMS=  9.0943     Markov E=    -396.1349219     t=   505303.9
Qu     124674 E=     -394.2719786817 steps=  704 RMS= 0.91877E-03 Markov E=    -396.1349219     t=   505306.7
Qu     124675 E=     -384.9306314547 steps=  443 RMS= 0.99510E-03 Markov E=    -396.1349219     t=   505308.2
Qu     124676 E=     -392.0153595199 steps=  386 RMS= 0.92555E-03 Markov E=    -396.1349219     t=   505309.3
Qu     124677 E=     -390.8221999378 steps=  794 RMS= 0.59979E-03 Markov E=    -396.1349219     t=   505312.6
Qu     124678 E=     -393.5405464521 steps=  793 RMS= 0.88723E-03 Markov E=    -396.1349219     t=   505315.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124679  did not converge
Qu     124679 E=     -389.7381546374 steps=  986 RMS=  3.4067     Markov E=    -396.1349219     t=   505320.3
Qu     124680 E=     -390.9454752881 steps=  394 RMS= 0.85965E-03 Markov E=    -396.1349219     t=   505321.5
Qu     124681 E=     -384.9716437505 steps=  659 RMS= 0.99573E-03 Markov E=    -396.1349219     t=   505324.0
Qu     124682 E=     -397.5632262843 steps=  481 RMS= 0.98914E-03 Markov E=    -396.1349219     t=   505325.6
Qu     124683 E=     -392.8619315892 steps=  703 RMS= 0.65099E-03 Markov E=    -397.5632263     t=   505328.4
Qu     124684 E=     -388.8192266773 steps=  503 RMS= 0.95380E-03 Markov E=    -397.5632263     t=   505330.2
Qu     124685 E=     -397.5632306749 steps=  340 RMS= 0.97206E-03 Markov E=    -397.5632263     t=   505331.1
Qu     124686 E=     -392.9431398519 steps=  464 RMS= 0.93622E-03 Markov E=    -397.5632307     t=   505332.6
Qu     124687 E=     -392.7789153827 steps=  443 RMS= 0.74556E-03 Markov E=    -397.5632307     t=   505334.0
Qu     124688 E=     -381.3852902931 steps=  621 RMS= 0.88012E-03 Markov E=    -397.5632307     t=   505336.4
Qu     124689 E=     -384.2914703126 steps= 1036 RMS= 0.73790E-03 Markov E=    -397.5632307     t=   505340.8
Qu     124690 E=     -393.0793971214 steps=  444 RMS= 0.99117E-03 Markov E=    -397.5632307     t=   505342.2
Qu     124691 E=     3308.3709376480 steps=  636 RMS= 0.73192E-03 Markov E=    -397.5632307     t=   505344.7
Qu     124692 E=     -393.0793688514 steps=  356 RMS= 0.73592E-03 Markov E=    -397.5632307     t=   505345.7
Qu     124693 E=     -394.1988014982 steps=  443 RMS= 0.84391E-03 Markov E=    -397.5632307     t=   505347.1
Qu     124694 E=     -389.4804080446 steps=  454 RMS= 0.96849E-03 Markov E=    -394.1988015     t=   505348.6
Qu     124695 E=     -389.7174972059 steps=  342 RMS= 0.98626E-03 Markov E=    -394.1988015     t=   505349.6
Qu     124696 E=     -397.7949477608 steps=  558 RMS= 0.89528E-03 Markov E=    -394.1988015     t=   505351.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124697  did not converge
Qu     124697 E=     -396.0762393707 steps=  987 RMS= 0.19305     Markov E=    -397.7949478     t=   505356.1
Qu     124698 E=     -393.0224023471 steps=  763 RMS= 0.95191E-03 Markov E=    -397.7949478     t=   505359.3
Qu     124699 E=     -390.7694591513 steps=  530 RMS= 0.93436E-03 Markov E=    -393.0224023     t=   505361.1
Qu     124700 E=     -392.3990044382 steps=  425 RMS= 0.62447E-03 Markov E=    -390.7694592     t=   505362.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     124701 E=     -390.1135286577 steps=  490 RMS= 0.74041E-03 Markov E=    -392.3990044     t=   505364.2
Qu     124702 E=     -394.3315651343 steps=  673 RMS= 0.98335E-03 Markov E=    -390.1135287     t=   505366.9
Qu     124703 E=     -383.7222773963 steps=  494 RMS= 0.99877E-03 Markov E=    -394.3315651     t=   505368.6
Qu     124704 E=     -384.0324941290 steps=  440 RMS= 0.89038E-03 Markov E=    -394.3315651     t=   505370.0
Qu     124705 E=     2121.1590670805 steps=  540 RMS= 0.85997E-03 Markov E=    -394.3315651     t=   505372.0
Qu     124706 E=     -396.2924907104 steps=  471 RMS= 0.98841E-03 Markov E=    -394.3315651     t=   505373.6
Qu     124707 E=     -397.4463740920 steps=  618 RMS= 0.91228E-03 Markov E=    -396.2924907     t=   505376.0
Qu     124708 E=     -392.1871012778 steps=  826 RMS= 0.90549E-03 Markov E=    -397.4463741     t=   505379.4
Qu     124709 E=     2977.7173410064 steps=  820 RMS= 0.76250E-03 Markov E=    -397.4463741     t=   505382.8
Qu     124710 E=     -391.4054718916 steps=  455 RMS= 0.92950E-03 Markov E=    -397.4463741     t=   505384.3
Qu     124711 E=     3274.0955258016 steps=  694 RMS= 0.81814E-03 Markov E=    -397.4463741     t=   505387.1
WARNING - Quench  124712  did not converge
Qu     124712 E=   970754.6266264374 steps=10000 RMS= 0.65499     Markov E=    -397.4463741     t=   505440.2
Qu     124713 E=     -386.4804410872 steps=  853 RMS= 0.72406E-03 Markov E=    -397.4463741     t=   505443.7
Qu     124714 E=     -393.0460204684 steps=  810 RMS= 0.61180E-03 Markov E=    -397.4463741     t=   505447.1
Qu     124715 E=     -401.0545623329 steps=  694 RMS= 0.95908E-03 Markov E=    -397.4463741     t=   505449.9
Qu     124716 E=     -396.0249383033 steps=  662 RMS= 0.50293E-03 Markov E=    -401.0545623     t=   505452.4
WARNING - Quench  124717  did not converge
Qu     124717 E=  1788678.1262865460 steps=10000 RMS= 0.82449     Markov E=    -401.0545623     t=   505506.8
Qu     124718 E=     -401.0545495793 steps=  740 RMS= 0.86036E-03 Markov E=    -401.0545623     t=   505509.9
Qu     124719 E=     -387.7761881370 steps=  627 RMS= 0.99260E-03 Markov E=    -401.0545496     t=   505512.2
Qu     124720 E=     -401.0545526387 steps=  625 RMS= 0.93002E-03 Markov E=    -401.0545496     t=   505514.6
Qu     124721 E=     -374.9296322593 steps=  818 RMS= 0.79613E-03 Markov E=    -401.0545526     t=   505518.1
Qu     124722 E=     -383.4469891149 steps=  654 RMS= 0.65329E-03 Markov E=    -401.0545526     t=   505520.7
Qu     124723 E=     -401.0545682346 steps=  717 RMS= 0.58434E-03 Markov E=    -401.0545526     t=   505523.6
Qu     124724 E=     -384.6644295381 steps=  569 RMS= 0.77901E-03 Markov E=    -401.0545682     t=   505525.6
Qu     124725 E=     -400.8263802171 steps=  911 RMS= 0.68190E-03 Markov E=    -401.0545682     t=   505529.5
Qu     124726 E=     -381.3946176329 steps=  702 RMS= 0.96505E-03 Markov E=    -400.8263802     t=   505532.3
Qu     124727 E=     -390.8887434860 steps=  524 RMS= 0.82338E-03 Markov E=    -400.8263802     t=   505534.1
Qu     124728 E=     -387.4598805778 steps=  951 RMS= 0.65538E-03 Markov E=    -400.8263802     t=   505538.2
Qu     124729 E=     2981.8437109283 steps=  699 RMS= 0.77995E-03 Markov E=    -400.8263802     t=   505541.0
Qu     124730 E=     -396.0249136489 steps=  780 RMS= 0.97965E-03 Markov E=    -400.8263802     t=   505544.3
Qu     124731 E=     -395.1234713597 steps=  368 RMS= 0.63814E-03 Markov E=    -400.8263802     t=   505545.3
Qu     124732 E=     -391.9727981340 steps=  654 RMS= 0.94763E-03 Markov E=    -400.8263802     t=   505547.9
Qu     124733 E=     -385.8140300528 steps= 1065 RMS= 0.51123E-03 Markov E=    -400.8263802     t=   505552.7
Qu     124734 E=     -387.4190585340 steps=  416 RMS= 0.81967E-03 Markov E=    -400.8263802     t=   505554.0
Qu     124735 E=     -401.4892617858 steps=  432 RMS= 0.85730E-03 Markov E=    -400.8263802     t=   505555.4
Qu     124736 E=     -395.7491607770 steps=  347 RMS= 0.84056E-03 Markov E=    -401.4892618     t=   505556.4
Qu     124737 E=     -379.4890940622 steps=  741 RMS= 0.87319E-03 Markov E=    -401.4892618     t=   505559.4
Qu     124738 E=     -401.4892621820 steps=  346 RMS= 0.96511E-03 Markov E=    -401.4892618     t=   505560.4
Qu     124739 E=     -400.1702768479 steps=  525 RMS= 0.95436E-03 Markov E=    -401.4892622     t=   505562.3
Qu     124740 E=     -389.1248743951 steps=  640 RMS= 0.63653E-03 Markov E=    -401.4892622     t=   505564.8
Qu     124741 E=     -401.4892589613 steps=  352 RMS= 0.80297E-03 Markov E=    -401.4892622     t=   505565.9
Qu     124742 E=     -400.1702644354 steps=  364 RMS= 0.81396E-03 Markov E=    -401.4892590     t=   505566.9
Qu     124743 E=     -400.1702825850 steps=  565 RMS= 0.99045E-03 Markov E=    -400.1702644     t=   505569.0
Qu     124744 E=     -384.2030898557 steps=  482 RMS= 0.78762E-03 Markov E=    -400.1702826     t=   505570.6
Qu     124745 E=     -400.1702764430 steps=  358 RMS= 0.98878E-03 Markov E=    -400.1702826     t=   505571.7
Qu     124746 E=     -382.3140500428 steps=  429 RMS= 0.97795E-03 Markov E=    -400.1702764     t=   505573.0
Qu     124747 E=     -400.1924598399 steps=  710 RMS= 0.79800E-03 Markov E=    -400.1702764     t=   505575.9
Qu     124748 E=     -387.0689071920 steps=  477 RMS= 0.77379E-03 Markov E=    -400.1924598     t=   505577.5
Qu     124749 E=     -389.9267843128 steps=  422 RMS= 0.99115E-03 Markov E=    -400.1924598     t=   505578.8
Qu     124750 E=     3271.3942151304 steps=  500 RMS= 0.84157E-03 Markov E=    -400.1924598     t=   505580.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     124751 E=     -391.7282942958 steps=  492 RMS= 0.94595E-03 Markov E=    -400.1924598     t=   505582.2
WARNING - Quench  124752  did not converge
Qu     124752 E=  1338220.3993190350 steps=10000 RMS=  2.4638     Markov E=    -400.1924598     t=   505636.9
Qu     124753 E=   147580.6836723973 steps= 4700 RMS= 0.75096E-03 Markov E=    -400.1924598     t=   505662.0
Qu     124754 E=     -400.1702839064 steps=  482 RMS= 0.95041E-03 Markov E=    -400.1924598     t=   505663.6
Qu     124755 E=     -400.1807152640 steps=  421 RMS= 0.82200E-03 Markov E=    -400.1702839     t=   505664.9
Qu     124756 E=     -375.1698027528 steps=  409 RMS= 0.97154E-03 Markov E=    -400.1807153     t=   505666.2
Qu     124757 E=     -392.1026066952 steps=  720 RMS= 0.80148E-03 Markov E=    -400.1807153     t=   505669.1
Qu     124758 E=     -400.7828701651 steps=  666 RMS= 0.89379E-03 Markov E=    -400.1807153     t=   505671.7
Qu     124759 E=     -371.4162923651 steps=  676 RMS= 0.93203E-03 Markov E=    -400.7828702     t=   505674.4
Qu     124760 E=     -391.3019838428 steps=  601 RMS= 0.83677E-03 Markov E=    -400.7828702     t=   505676.5
Qu     124761 E=     -400.3250458846 steps=  493 RMS= 0.94850E-03 Markov E=    -400.7828702     t=   505678.2
Qu     124762 E=     3261.2872941196 steps= 1054 RMS= 0.56735E-03 Markov E=    -400.3250459     t=   505682.9
Qu     124763 E=     -394.8706584393 steps=  715 RMS= 0.91447E-03 Markov E=    -400.3250459     t=   505685.8
Qu     124764 E=   147601.9978953252 steps= 5431 RMS= 0.75249E-03 Markov E=    -400.3250459     t=   505714.2
Qu     124765 E=     -393.5470086235 steps=  439 RMS= 0.94608E-03 Markov E=    -400.3250459     t=   505715.5
Qu     124766 E=     -387.7061320307 steps=  477 RMS= 0.97834E-03 Markov E=    -400.3250459     t=   505717.1
Qu     124767 E=     -382.8737860774 steps=  749 RMS= 0.72786E-03 Markov E=    -400.3250459     t=   505720.2
Qu     124768 E=     -377.7177058542 steps=  734 RMS= 0.94763E-03 Markov E=    -400.3250459     t=   505723.0
Qu     124769 E=     -398.5785121907 steps=  491 RMS= 0.85633E-03 Markov E=    -400.3250459     t=   505724.7
Qu     124770 E=     -398.2438717361 steps=  715 RMS= 0.83346E-03 Markov E=    -400.3250459     t=   505727.6
Qu     124771 E=     -400.3251550368 steps=  381 RMS= 0.99163E-03 Markov E=    -400.3250459     t=   505728.8
Qu     124772 E=     -392.7993528034 steps=  712 RMS= 0.76917E-03 Markov E=    -400.3251550     t=   505731.6
Qu     124773 E=     -390.4727973972 steps=  787 RMS= 0.72779E-03 Markov E=    -400.3251550     t=   505734.9
Qu     124774 E=     -400.7828518739 steps=  441 RMS= 0.97276E-03 Markov E=    -400.3251550     t=   505736.3
Qu     124775 E=     -400.7888826793 steps=  729 RMS= 0.85656E-03 Markov E=    -400.7828519     t=   505739.2
Qu     124776 E=     -381.0110321439 steps=  699 RMS= 0.97275E-03 Markov E=    -400.7888827     t=   505742.0
Qu     124777 E=     -400.3251506886 steps=  481 RMS= 0.91746E-03 Markov E=    -400.7888827     t=   505743.6
Qu     124778 E=     -391.0563740224 steps=  452 RMS= 0.97860E-03 Markov E=    -400.3251507     t=   505745.1
Qu     124779 E=     -391.9227889558 steps=  612 RMS= 0.92008E-03 Markov E=    -400.3251507     t=   505747.3
Qu     124780 E=     -381.4096396158 steps=  893 RMS= 0.77629E-03 Markov E=    -400.3251507     t=   505751.1
Qu     124781 E=     -375.9476216702 steps=  712 RMS= 0.98760E-03 Markov E=    -400.3251507     t=   505753.8
Qu     124782 E=     -370.5567118592 steps=  827 RMS= 0.69480E-03 Markov E=    -400.3251507     t=   505757.3
Qu     124783 E=     -393.0504315325 steps=  896 RMS= 0.80136E-03 Markov E=    -400.3251507     t=   505761.1
Qu     124784 E=     -400.0909890731 steps=  722 RMS= 0.76186E-03 Markov E=    -400.3251507     t=   505764.1
Qu     124785 E=     -399.1593928955 steps=  412 RMS= 0.86759E-03 Markov E=    -400.0909891     t=   505765.4
Qu     124786 E=     -390.9554461317 steps=  615 RMS= 0.99200E-03 Markov E=    -399.1593929     t=   505767.7
Qu     124787 E=     -395.7418317593 steps=  455 RMS= 0.75892E-03 Markov E=    -399.1593929     t=   505769.3
Qu     124788 E=     -400.3381593863 steps=  405 RMS= 0.96147E-03 Markov E=    -399.1593929     t=   505770.5
Qu     124789 E=     -387.8422431656 steps=  557 RMS= 0.86327E-03 Markov E=    -400.3381594     t=   505772.6
Qu     124790 E=     -399.1604609832 steps=  464 RMS= 0.97404E-03 Markov E=    -400.3381594     t=   505774.1
Qu     124791 E=     -385.9868087566 steps=  933 RMS= 0.34052E-03 Markov E=    -399.1604610     t=   505778.3
Qu     124792 E=     -397.8781425204 steps=  391 RMS= 0.77938E-03 Markov E=    -399.1604610     t=   505779.5
Qu     124793 E=     -399.1604538071 steps=  434 RMS= 0.99095E-03 Markov E=    -399.1604610     t=   505780.9
Qu     124794 E=     -383.9802023812 steps=  547 RMS= 0.96433E-03 Markov E=    -399.1604538     t=   505782.9
Qu     124795 E=     -387.0405193287 steps=  647 RMS= 0.94770E-03 Markov E=    -399.1604538     t=   505785.3
Qu     124796 E=     -384.5362915168 steps=  536 RMS= 0.97786E-03 Markov E=    -399.1604538     t=   505787.3
Qu     124797 E=     3283.6226806651 steps=  817 RMS= 0.78458E-03 Markov E=    -399.1604538     t=   505790.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124798  did not converge
Qu     124798 E=     -391.4200436038 steps=  995 RMS= 0.58012E-02 Markov E=    -399.1604538     t=   505795.1
Qu     124799 E=     -392.0980743011 steps=  658 RMS= 0.82828E-03 Markov E=    -399.1604538     t=   505797.8
Qu     124800 E=     -399.0153996941 steps=  402 RMS= 0.97958E-03 Markov E=    -399.1604538     t=   505799.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     124801 E=     -399.0209018642 steps=  735 RMS= 0.97344E-03 Markov E=    -399.0153997     t=   505802.1
Qu     124802 E=     -398.8168653904 steps=  616 RMS= 0.95832E-03 Markov E=    -399.0209019     t=   505804.5
Qu     124803 E=     -393.6110444794 steps=  458 RMS= 0.78313E-03 Markov E=    -398.8168654     t=   505806.0
Qu     124804 E=     -397.6279025860 steps=  442 RMS= 0.80637E-03 Markov E=    -398.8168654     t=   505807.4
Qu     124805 E=     -398.8161285495 steps=  466 RMS= 0.99823E-03 Markov E=    -398.8168654     t=   505809.0
Qu     124806 E=     -398.8161343654 steps=  657 RMS= 0.94566E-03 Markov E=    -398.8161285     t=   505811.6
Qu     124807 E=     -393.4586099990 steps=  615 RMS= 0.82758E-03 Markov E=    -398.8161344     t=   505813.9
Qu     124808 E=     -398.4198358885 steps=  369 RMS= 0.99233E-03 Markov E=    -398.8161344     t=   505815.0
Qu     124809 E=     -397.5343080267 steps=  490 RMS= 0.91518E-03 Markov E=    -398.4198359     t=   505816.7
Qu     124810 E=     -394.2577406358 steps=  660 RMS= 0.96138E-03 Markov E=    -397.5343080     t=   505819.3
Qu     124811 E=     -399.1066782718 steps=  357 RMS= 0.65146E-03 Markov E=    -397.5343080     t=   505820.3
Qu     124812 E=     3313.4419054940 steps=  664 RMS= 0.90075E-03 Markov E=    -399.1066783     t=   505822.9
Qu     124813 E=     -390.1501401175 steps=  681 RMS= 0.99380E-03 Markov E=    -399.1066783     t=   505825.6
Qu     124814 E=     -399.1066743103 steps=  490 RMS= 0.90796E-03 Markov E=    -399.1066783     t=   505827.3
Qu     124815 E=     -398.6690006597 steps=  350 RMS= 0.81210E-03 Markov E=    -399.1066743     t=   505828.3
Qu     124816 E=     -399.1066720356 steps=  584 RMS= 0.88210E-03 Markov E=    -398.6690007     t=   505830.5
Qu     124817 E=   147179.0823612361 steps= 4328 RMS= 0.88324E-03 Markov E=    -399.1066720     t=   505853.6
Qu     124818 E=     5068.3531690024 steps=  686 RMS= 0.86959E-03 Markov E=    -399.1066720     t=   505856.4
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     124819 E=     -399.0353254953 steps=  903 RMS= 0.82308E-03 Markov E=    -399.1066720     t=   505860.4
Qu     124820 E=     -371.9303382988 steps= 1534 RMS= 0.88220E-03 Markov E=    -399.0353255     t=   505867.5
Qu     124821 E=     -384.1386721002 steps=  749 RMS= 0.85113E-03 Markov E=    -399.0353255     t=   505870.5
Qu     124822 E=     -392.6525886764 steps=  447 RMS= 0.92750E-03 Markov E=    -399.0353255     t=   505871.9
Qu     124823 E=     2983.8250464024 steps=  703 RMS= 0.77965E-03 Markov E=    -399.0353255     t=   505874.8
Qu     124824 E=     -389.2952380491 steps=  827 RMS= 0.77407E-03 Markov E=    -399.0353255     t=   505878.1
Qu     124825 E=     -383.7332014803 steps=  684 RMS= 0.75452E-03 Markov E=    -399.0353255     t=   505880.8
Qu     124826 E=     -397.6408618033 steps=  666 RMS= 0.84472E-03 Markov E=    -399.0353255     t=   505883.5
Qu     124827 E=     -399.1066577279 steps=  350 RMS= 0.92291E-03 Markov E=    -399.0353255     t=   505884.5
Qu     124828 E=     -375.5835645046 steps=  992 RMS= 0.95501E-03 Markov E=    -399.1066577     t=   505888.6
Qu     124829 E=     -388.3350738835 steps=  772 RMS= 0.78936E-03 Markov E=    -399.1066577     t=   505891.8
Qu     124830 E=     -394.6080313567 steps=  437 RMS= 0.91261E-03 Markov E=    -399.1066577     t=   505893.2
Qu     124831 E=     -385.0298286188 steps=  571 RMS= 0.98404E-03 Markov E=    -399.1066577     t=   505895.3
Qu     124832 E=     -399.1066746831 steps=  373 RMS= 0.76802E-03 Markov E=    -399.1066577     t=   505896.4
Qu     124833 E=     -380.7284199969 steps=  664 RMS= 0.99705E-03 Markov E=    -399.1066747     t=   505899.0
Qu     124834 E=     -373.8350820107 steps=  393 RMS= 0.94839E-03 Markov E=    -399.1066747     t=   505900.2
Qu     124835 E=     -383.9565796384 steps=  541 RMS= 0.97696E-03 Markov E=    -399.1066747     t=   505902.1
Qu     124836 E=     -390.1500814742 steps=  782 RMS= 0.92532E-03 Markov E=    -399.1066747     t=   505905.4
Qu     124837 E=     -385.3413677848 steps=  719 RMS= 0.88273E-03 Markov E=    -399.1066747     t=   505908.2
Qu     124838 E=     -390.1500892458 steps=  481 RMS= 0.74403E-03 Markov E=    -399.1066747     t=   505909.9
Qu     124839 E=     2801.7118008948 steps=  469 RMS= 0.82138E-03 Markov E=    -399.1066747     t=   505911.4
Qu     124840 E=     -387.4183544608 steps=  785 RMS= 0.80797E-03 Markov E=    -399.1066747     t=   505914.6
Qu     124841 E=     2994.3192331817 steps=  765 RMS= 0.76803E-03 Markov E=    -399.1066747     t=   505917.7
Qu     124842 E=     -395.5027920564 steps=  476 RMS= 0.94071E-03 Markov E=    -399.1066747     t=   505919.3
Qu     124843 E=     -393.2116939650 steps=  457 RMS= 0.84756E-03 Markov E=    -399.1066747     t=   505920.8
Qu     124844 E=     -384.5572171380 steps=  703 RMS= 0.77331E-03 Markov E=    -399.1066747     t=   505923.6
Qu     124845 E=     -384.8876459719 steps=  652 RMS= 0.73299E-03 Markov E=    -399.1066747     t=   505926.2
Qu     124846 E=     -381.1820670910 steps=  700 RMS= 0.98551E-03 Markov E=    -399.1066747     t=   505929.0
Qu     124847 E=     -399.0353053196 steps=  435 RMS= 0.94413E-03 Markov E=    -399.1066747     t=   505930.4
Qu     124848 E=     -391.9624683359 steps=  424 RMS= 0.97933E-03 Markov E=    -399.0353053     t=   505931.7
Qu     124849 E=     -395.2050305217 steps=  688 RMS= 0.78552E-03 Markov E=    -399.0353053     t=   505934.5
Qu     124850 E=     -399.0812395740 steps=  493 RMS= 0.92434E-03 Markov E=    -399.0353053     t=   505936.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     124851 E=     -399.1066749555 steps=  357 RMS= 0.89668E-03 Markov E=    -399.0812396     t=   505937.2
Qu     124852 E=     -393.6506600629 steps=  490 RMS= 0.76137E-03 Markov E=    -399.1066750     t=   505938.9
Qu     124853 E=     -383.8072657484 steps=  840 RMS= 0.98543E-03 Markov E=    -399.1066750     t=   505942.3
Qu     124854 E=     -395.6898855394 steps=  795 RMS= 0.89022E-03 Markov E=    -399.1066750     t=   505945.7
Qu     124855 E=     -392.1206194096 steps=  843 RMS= 0.91946E-03 Markov E=    -399.1066750     t=   505949.3
Qu     124856 E=     -394.1146551807 steps=  723 RMS= 0.93230E-03 Markov E=    -399.1066750     t=   505952.2
Qu     124857 E=     -379.0957687436 steps=  532 RMS= 0.72987E-03 Markov E=    -399.1066750     t=   505954.1
Qu     124858 E=     -389.2422050953 steps=  911 RMS= 0.86294E-03 Markov E=    -399.1066750     t=   505958.1
Qu     124859 E=     3285.2334197818 steps=  807 RMS= 0.86801E-03 Markov E=    -399.1066750     t=   505961.4
Qu     124860 E=     -399.0353131745 steps=  513 RMS= 0.81732E-03 Markov E=    -399.1066750     t=   505963.3
Qu     124861 E=     -393.1877874173 steps=  395 RMS= 0.98949E-03 Markov E=    -399.0353132     t=   505964.5
Qu     124862 E=     -392.6525859997 steps=  512 RMS= 0.82113E-03 Markov E=    -399.0353132     t=   505966.3
Qu     124863 E=     -392.6525525309 steps=  531 RMS= 0.95115E-03 Markov E=    -399.0353132     t=   505968.2
Qu     124864 E=     -399.0353087000 steps=  586 RMS= 0.86076E-03 Markov E=    -399.0353132     t=   505970.4
Qu     124865 E=     -396.3853019715 steps=  427 RMS= 0.77669E-03 Markov E=    -399.0353087     t=   505971.8
Qu     124866 E=     -395.5652233542 steps= 1238 RMS= 0.81778E-03 Markov E=    -399.0353087     t=   505977.5
Qu     124867 E=     -393.1878093238 steps=  576 RMS= 0.92251E-03 Markov E=    -399.0353087     t=   505979.7
Qu     124868 E=     -380.3682758639 steps=  553 RMS= 0.92405E-03 Markov E=    -399.0353087     t=   505981.6
Qu     124869 E=     -389.0926505730 steps=  902 RMS= 0.98093E-03 Markov E=    -399.0353087     t=   505985.3
Qu     124870 E=     -393.1877902667 steps=  388 RMS= 0.88466E-03 Markov E=    -399.0353087     t=   505986.5
Qu     124871 E=     -399.1066457510 steps=  302 RMS= 0.94112E-03 Markov E=    -399.0353087     t=   505987.3
Qu     124872 E=     -399.0353092399 steps=  409 RMS= 0.95251E-03 Markov E=    -399.1066458     t=   505988.6
Qu     124873 E=     -399.1081955872 steps=  691 RMS= 0.90237E-03 Markov E=    -399.0353092     t=   505991.3
Qu     124874 E=     -384.6846545846 steps=  940 RMS= 0.51778E-03 Markov E=    -399.1081956     t=   505995.4
Qu     124875 E=     -399.0352992382 steps=  560 RMS= 0.84653E-03 Markov E=    -399.1081956     t=   505997.4
Qu     124876 E=     -382.5908052727 steps=  424 RMS= 0.93493E-03 Markov E=    -399.0352992     t=   505998.8
Qu     124877 E=     -398.6690284901 steps=  405 RMS= 0.98698E-03 Markov E=    -399.0352992     t=   506000.0
Qu     124878 E=     -399.1066689637 steps=  366 RMS= 0.87494E-03 Markov E=    -398.6690285     t=   506001.1
Qu     124879 E=     -383.6667265105 steps=  818 RMS= 0.95264E-03 Markov E=    -399.1066690     t=   506004.5
Qu     124880 E=     -393.2185070652 steps=  721 RMS= 0.86705E-03 Markov E=    -399.1066690     t=   506007.5
Qu     124881 E=     -390.1854517611 steps=  920 RMS= 0.81276E-03 Markov E=    -399.1066690     t=   506011.5
Qu     124882 E=     -397.6902263170 steps=  293 RMS= 0.77619E-03 Markov E=    -399.1066690     t=   506012.2
Qu     124883 E=     -399.1066782671 steps=  367 RMS= 0.99090E-03 Markov E=    -399.1066690     t=   506013.3
Qu     124884 E=     -392.6525648260 steps=  540 RMS= 0.94397E-03 Markov E=    -399.1066783     t=   506015.3
Qu     124885 E=     -399.1066630649 steps=  366 RMS= 0.99999E-03 Markov E=    -399.1066783     t=   506016.4
Qu     124886 E=     -399.0514583411 steps=  778 RMS= 0.97805E-03 Markov E=    -399.1066631     t=   506019.6
Qu     124887 E=     -387.6489036004 steps=  607 RMS= 0.94947E-03 Markov E=    -399.0514583     t=   506021.9
Qu     124888 E=     -399.1066806912 steps=  393 RMS= 0.99483E-03 Markov E=    -399.0514583     t=   506023.1
Qu     124889 E=     -398.6690285557 steps=  451 RMS= 0.98905E-03 Markov E=    -399.1066807     t=   506024.6
Qu     124890 E=     -392.9472470815 steps=  453 RMS= 0.89447E-03 Markov E=    -399.1066807     t=   506026.1
Qu     124891 E=     -390.8288290982 steps=  682 RMS= 0.97398E-03 Markov E=    -399.1066807     t=   506028.7
Qu     124892 E=     -398.6690188316 steps=  395 RMS= 0.85056E-03 Markov E=    -399.1066807     t=   506029.9
Qu     124893 E=     -398.6690439888 steps=  460 RMS= 0.77117E-03 Markov E=    -398.6690188     t=   506031.5
Qu     124894 E=     -381.4521665187 steps=  532 RMS= 0.91952E-03 Markov E=    -398.6690440     t=   506033.4
Qu     124895 E=     -382.6964960405 steps=  666 RMS= 0.97905E-03 Markov E=    -398.6690440     t=   506035.9
Qu     124896 E=     -399.3355093089 steps=  392 RMS= 0.91250E-03 Markov E=    -398.6690440     t=   506037.1
Qu     124897 E=     -379.2159303501 steps= 1193 RMS= 0.88860E-03 Markov E=    -399.3355093     t=   506042.3
Qu     124898 E=     -399.3355290911 steps=  434 RMS= 0.80437E-03 Markov E=    -399.3355093     t=   506043.7
Qu     124899 E=     -372.9528865953 steps=  824 RMS= 0.85973E-03 Markov E=    -399.3355291     t=   506047.2
Qu     124900 E=     -399.0153633688 steps=  357 RMS= 0.90257E-03 Markov E=    -399.3355291     t=   506048.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     124901 E=     -398.4732259082 steps=  679 RMS= 0.93895E-03 Markov E=    -399.0153634     t=   506051.0
Qu     124902 E=     -373.5206993268 steps=  741 RMS= 0.77174E-03 Markov E=    -399.0153634     t=   506053.8
Qu     124903 E=     -399.6583705293 steps=  695 RMS= 0.73585E-03 Markov E=    -399.0153634     t=   506056.6
Qu     124904 E=     -396.0284434094 steps=  367 RMS= 0.89561E-03 Markov E=    -399.6583705     t=   506057.7
Qu     124905 E=     -372.6032601695 steps=  724 RMS= 0.94109E-03 Markov E=    -396.0284434     t=   506060.4
Qu     124906 E=     -393.9769843531 steps=  452 RMS= 0.93919E-03 Markov E=    -396.0284434     t=   506061.9
Qu     124907 E=     -384.2930982159 steps=  772 RMS= 0.94917E-03 Markov E=    -393.9769844     t=   506065.0
Qu     124908 E=     -393.9770123698 steps=  421 RMS= 0.72125E-03 Markov E=    -393.9769844     t=   506066.2
Qu     124909 E=     -392.3668868905 steps=  600 RMS= 0.88226E-03 Markov E=    -393.9770124     t=   506068.5
Qu     124910 E=     -394.0075892844 steps=  673 RMS= 0.88168E-03 Markov E=    -393.9770124     t=   506071.1
Qu     124911 E=     -394.0528348268 steps=  496 RMS= 0.94564E-03 Markov E=    -394.0075893     t=   506072.9
Qu     124912 E=     -394.0528279773 steps=  477 RMS= 0.95162E-03 Markov E=    -394.0528348     t=   506074.5
Qu     124913 E=     -387.6786411381 steps=  876 RMS= 0.71231E-03 Markov E=    -394.0528280     t=   506078.2
Qu     124914 E=     -385.7448629266 steps=  976 RMS= 0.96826E-03 Markov E=    -394.0528280     t=   506082.3
Qu     124915 E=     -396.1836170657 steps=  677 RMS= 0.82399E-03 Markov E=    -394.0528280     t=   506085.0
Qu     124916 E=     -396.1836295353 steps=  394 RMS= 0.89604E-03 Markov E=    -396.1836171     t=   506086.2
Qu     124917 E=     -395.5375137031 steps=  630 RMS= 0.93643E-03 Markov E=    -396.1836295     t=   506088.7
Qu     124918 E=     -395.4973636827 steps=  381 RMS= 0.93048E-03 Markov E=    -395.5375137     t=   506089.9
Qu     124919 E=     3280.1269818206 steps=  960 RMS= 0.93378E-03 Markov E=    -395.4973637     t=   506094.0
Qu     124920 E=     -396.2072754559 steps=  459 RMS= 0.86294E-03 Markov E=    -395.4973637     t=   506095.6
Qu     124921 E=     -397.9376261157 steps=  931 RMS= 0.98874E-03 Markov E=    -396.2072755     t=   506099.7
Qu     124922 E=     -397.1668956725 steps=  670 RMS= 0.94595E-03 Markov E=    -397.9376261     t=   506102.3
Qu     124923 E=     -388.5186625154 steps=  629 RMS= 0.83744E-03 Markov E=    -397.1668957     t=   506104.7
Qu     124924 E=     -379.2506995824 steps=  989 RMS= 0.62917E-03 Markov E=    -397.1668957     t=   506108.7
Qu     124925 E=     -395.7391678834 steps=  994 RMS= 0.86985E-03 Markov E=    -397.1668957     t=   506112.9
Qu     124926 E=     -395.4917488770 steps=  592 RMS= 0.88611E-03 Markov E=    -395.7391679     t=   506115.1
Qu     124927 E=     -390.5917332016 steps=  876 RMS= 0.70149E-03 Markov E=    -395.4917489     t=   506118.8
Qu     124928 E=     -391.3382230731 steps=  682 RMS= 0.76182E-03 Markov E=    -395.4917489     t=   506121.5
Qu     124929 E=     -391.2311425885 steps=  563 RMS= 0.97383E-03 Markov E=    -395.4917489     t=   506123.5
Qu     124930 E=     -385.3447586584 steps=  922 RMS= 0.81221E-03 Markov E=    -395.4917489     t=   506127.5
Qu     124931 E=     -390.0174334499 steps=  418 RMS= 0.89966E-03 Markov E=    -395.4917489     t=   506128.8
Qu     124932 E=     -389.9317738352 steps=  777 RMS= 0.78050E-03 Markov E=    -395.4917489     t=   506132.0
Qu     124933 E=     -383.5130956385 steps=  481 RMS= 0.98047E-03 Markov E=    -395.4917489     t=   506133.6
Qu     124934 E=     -385.1276663354 steps=  939 RMS= 0.88108E-03 Markov E=    -395.4917489     t=   506137.6
Qu     124935 E=     -391.3382525118 steps=  555 RMS= 0.84249E-03 Markov E=    -395.4917489     t=   506139.6
Qu     124936 E=     -389.2305623302 steps=  647 RMS= 0.96164E-03 Markov E=    -395.4917489     t=   506142.1
Qu     124937 E=     -396.4294417944 steps=  905 RMS= 0.88303E-03 Markov E=    -395.4917489     t=   506146.0
Qu     124938 E=     -390.2688822706 steps=  411 RMS= 0.97469E-03 Markov E=    -396.4294418     t=   506147.3
Qu     124939 E=     -391.0609449398 steps=  553 RMS= 0.86458E-03 Markov E=    -396.4294418     t=   506149.2
Qu     124940 E=     -391.2206361146 steps=  796 RMS= 0.77231E-03 Markov E=    -396.4294418     t=   506152.6
Qu     124941 E=     -385.7207193768 steps=  715 RMS= 0.87937E-03 Markov E=    -396.4294418     t=   506155.6
Qu     124942 E=     -385.9749506782 steps=  598 RMS= 0.88073E-03 Markov E=    -396.4294418     t=   506157.8
Qu     124943 E=     -389.5675945655 steps=  564 RMS= 0.92601E-03 Markov E=    -396.4294418     t=   506159.8
Qu     124944 E=     -393.7442856096 steps=  368 RMS= 0.83356E-03 Markov E=    -396.4294418     t=   506160.9
Qu     124945 E=     -393.3262672480 steps=  506 RMS= 0.92835E-03 Markov E=    -396.4294418     t=   506162.6
Qu     124946 E=     -392.5958422810 steps=  586 RMS= 0.90762E-03 Markov E=    -396.4294418     t=   506164.7
Qu     124947 E=     -392.2301476189 steps=  429 RMS= 0.86112E-03 Markov E=    -396.4294418     t=   506166.1
Qu     124948 E=     -397.6001966472 steps=  397 RMS= 0.89065E-03 Markov E=    -396.4294418     t=   506167.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124949  did not converge
Qu     124949 E=   405908.5636176965 steps= 9521 RMS= 0.19966E-02 Markov E=    -397.6001966     t=   506219.3
Qu     124950 E=     -396.0226724353 steps=  294 RMS= 0.98033E-03 Markov E=    -397.6001966     t=   506220.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     124951 E=     -395.1810618581 steps=  625 RMS= 0.92698E-03 Markov E=    -397.6001966     t=   506222.5
Qu     124952 E=     -394.0555847754 steps=  409 RMS= 0.94265E-03 Markov E=    -397.6001966     t=   506223.7
Qu     124953 E=     -396.6163582681 steps=  428 RMS= 0.92330E-03 Markov E=    -397.6001966     t=   506225.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  124954  did not converge
Qu     124954 E=  1788678.6054690440 steps= 7262 RMS= 0.51483E-01 Markov E=    -397.6001966     t=   506264.1
Qu     124955 E=     -386.5270123963 steps=  822 RMS= 0.94053E-03 Markov E=    -397.6001966     t=   506267.5
WARNING - Quench  124956  did not converge
Qu     124956 E=   606394.4248652550 steps=10000 RMS=  1.3343     Markov E=    -397.6001966     t=   506322.9
Qu     124957 E=     -388.7903666154 steps=  732 RMS= 0.89939E-03 Markov E=    -397.6001966     t=   506325.8
Qu     124958 E=     -389.7069564109 steps=  476 RMS= 0.93963E-03 Markov E=    -397.6001966     t=   506327.4
Qu     124959 E=     -396.2126907507 steps=  460 RMS= 0.87616E-03 Markov E=    -397.6001966     t=   506329.0
Qu     124960 E=     -390.7883090365 steps=  350 RMS= 0.83253E-03 Markov E=    -396.2126908     t=   506330.0
Qu     124961 E=     -383.6946649736 steps=  633 RMS= 0.97644E-03 Markov E=    -396.2126908     t=   506332.3
Qu     124962 E=     -399.4216055659 steps=  394 RMS= 0.82987E-03 Markov E=    -396.2126908     t=   506333.5
Qu     124963 E=     -397.2105597626 steps=  445 RMS= 0.99742E-03 Markov E=    -399.4216056     t=   506334.9
Qu     124964 E=     -400.6097188298 steps=  445 RMS= 0.87878E-03 Markov E=    -399.4216056     t=   506336.4
Qu     124965 E=     -388.9152751836 steps=  437 RMS= 0.81451E-03 Markov E=    -400.6097188     t=   506337.8
Qu     124966 E=     -393.2940249945 steps=  573 RMS= 0.98427E-03 Markov E=    -400.6097188     t=   506339.8
Qu     124967 E=     -400.8858513854 steps=  617 RMS= 0.87367E-03 Markov E=    -400.6097188     t=   506342.2
Qu     124968 E=     -400.2325015507 steps=  476 RMS= 0.97140E-03 Markov E=    -400.8858514     t=   506343.8
Qu     124969 E=     -402.7898138320 steps=  714 RMS= 0.86354E-03 Markov E=    -400.2325016     t=   506346.6
Qu     124970 E=     -390.9183205315 steps=  552 RMS= 0.85721E-03 Markov E=    -402.7898138     t=   506348.6
Qu     124971 E=     -395.0506410327 steps=  385 RMS= 0.93581E-03 Markov E=    -402.7898138     t=   506349.7
Qu     124972 E=     -382.6048638638 steps=  753 RMS= 0.96509E-03 Markov E=    -402.7898138     t=   506352.7
Qu     124973 E=     -395.6535519319 steps=  834 RMS= 0.68864E-03 Markov E=    -402.7898138     t=   506356.1
Qu     124974 E=     -394.1796302958 steps=  623 RMS= 0.95259E-03 Markov E=    -402.7898138     t=   506358.4
Qu     124975 E=     -391.0959432831 steps=  389 RMS= 0.89217E-03 Markov E=    -402.7898138     t=   506359.5
Qu     124976 E=     3004.6660700080 steps=  865 RMS= 0.94458E-03 Markov E=    -402.7898138     t=   506363.1
Qu     124977 E=     -391.8286844729 steps=  600 RMS= 0.94345E-03 Markov E=    -402.7898138     t=   506365.4
Qu     124978 E=     -395.6653945250 steps=  796 RMS= 0.82276E-03 Markov E=    -402.7898138     t=   506368.6
Qu     124979 E=     -394.5789665436 steps=  683 RMS= 0.88494E-03 Markov E=    -402.7898138     t=   506371.3
Qu     124980 E=     -398.0459491675 steps=  354 RMS= 0.95066E-03 Markov E=    -402.7898138     t=   506372.3
Qu     124981 E=     -402.7898121926 steps=  369 RMS= 0.79692E-03 Markov E=    -402.7898138     t=   506373.4
Qu     124982 E=     -403.4827873883 steps=  316 RMS= 0.97315E-03 Markov E=    -402.7898122     t=   506374.3
Qu     124983 E=     -403.4827910094 steps=  359 RMS= 0.97854E-03 Markov E=    -403.4827874     t=   506375.4
Qu     124984 E=     -390.6664556501 steps=  826 RMS= 0.99934E-03 Markov E=    -403.4827910     t=   506378.8
Qu     124985 E=     -398.2508561686 steps=  463 RMS= 0.85103E-03 Markov E=    -403.4827910     t=   506380.4
Qu     124986 E=     -397.5167009526 steps=  395 RMS= 0.75703E-03 Markov E=    -398.2508562     t=   506381.6
Qu     124987 E=     -396.3692192423 steps=  372 RMS= 0.87501E-03 Markov E=    -397.5167010     t=   506382.6
Qu     124988 E=     -388.8492432900 steps=  650 RMS= 0.95062E-03 Markov E=    -397.5167010     t=   506385.1
Qu     124989 E=     -381.1573245484 steps=  645 RMS= 0.98878E-03 Markov E=    -397.5167010     t=   506387.6
Qu     124990 E=     -392.9451018949 steps=  407 RMS= 0.94088E-03 Markov E=    -397.5167010     t=   506388.8
Qu     124991 E=     -389.6270416892 steps=  474 RMS= 0.96177E-03 Markov E=    -397.5167010     t=   506390.4
Qu     124992 E=     -393.3085122325 steps=  505 RMS= 0.87154E-03 Markov E=    -397.5167010     t=   506392.2
Qu     124993 E=     2099.3681322064 steps=  600 RMS= 0.70732E-03 Markov E=    -397.5167010     t=   506394.4
Qu     124994 E=     -388.9672226758 steps=  481 RMS= 0.81156E-03 Markov E=    -397.5167010     t=   506396.0
Qu     124995 E=     -396.9184482827 steps=  552 RMS= 0.87757E-03 Markov E=    -397.5167010     t=   506398.1
Qu     124996 E=     2977.0052203063 steps=  687 RMS= 0.84773E-03 Markov E=    -396.9184483     t=   506400.8
Qu     124997 E=     -392.1226063214 steps=  736 RMS= 0.74388E-03 Markov E=    -396.9184483     t=   506403.7
Qu     124998 E=     -400.0849388298 steps=  670 RMS= 0.83303E-03 Markov E=    -396.9184483     t=   506406.4
Qu     124999 E=     -385.9906902372 steps=  915 RMS= 0.79348E-03 Markov E=    -400.0849388     t=   506410.4
Qu     125000 E=     -386.0908254131 steps=  448 RMS= 0.92771E-03 Markov E=    -400.0849388     t=   506411.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     125001 E=     -388.0969924105 steps=  656 RMS= 0.90399E-03 Markov E=    -400.0849388     t=   506414.5
Qu     125002 E=     -392.5954015154 steps=  496 RMS= 0.96807E-03 Markov E=    -400.0849388     t=   506416.2
Qu     125003 E=     -365.2268229366 steps=  677 RMS= 0.84959E-03 Markov E=    -400.0849388     t=   506418.8
Qu     125004 E=     -397.6355751412 steps=  450 RMS= 0.99375E-03 Markov E=    -400.0849388     t=   506420.3
Qu     125005 E=     -386.2325730260 steps=  784 RMS= 0.97730E-03 Markov E=    -400.0849388     t=   506423.5
Qu     125006 E=     -395.6418976961 steps=  438 RMS= 0.96843E-03 Markov E=    -400.0849388     t=   506424.9
Qu     125007 E=     3335.4046122429 steps=  868 RMS= 0.84329E-03 Markov E=    -400.0849388     t=   506428.6
Qu     125008 E=     -393.0797887252 steps=  577 RMS= 0.84028E-03 Markov E=    -400.0849388     t=   506430.7
Qu     125009 E=     -399.5566653621 steps=  457 RMS= 0.83398E-03 Markov E=    -400.0849388     t=   506432.3
Qu     125010 E=     -395.4745699451 steps=  908 RMS= 0.98180E-03 Markov E=    -399.5566654     t=   506436.2
Qu     125011 E=     -387.4708983263 steps=  576 RMS= 0.88113E-03 Markov E=    -399.5566654     t=   506438.4
Qu     125012 E=     -396.6594430556 steps=  667 RMS= 0.94920E-03 Markov E=    -399.5566654     t=   506441.0
Qu     125013 E=     -395.1891477524 steps=  455 RMS= 0.95666E-03 Markov E=    -399.5566654     t=   506442.5
Qu     125014 E=     -386.1711481016 steps=  579 RMS= 0.86941E-03 Markov E=    -399.5566654     t=   506444.5
Qu     125015 E=     -395.9011727053 steps=  788 RMS= 0.84159E-03 Markov E=    -399.5566654     t=   506447.8
Qu     125016 E=     -385.4637349808 steps=  476 RMS= 0.76248E-03 Markov E=    -399.5566654     t=   506449.4
Qu     125017 E=     -399.5566458493 steps=  556 RMS= 0.73825E-03 Markov E=    -399.5566654     t=   506451.4
Qu     125018 E=     -384.0823560946 steps=  696 RMS= 0.75223E-03 Markov E=    -399.5566458     t=   506454.1
Qu     125019 E=     -391.9480156930 steps=  645 RMS= 0.71351E-03 Markov E=    -399.5566458     t=   506456.6
Qu     125020 E=     -399.4641075947 steps=  402 RMS= 0.95759E-03 Markov E=    -399.5566458     t=   506457.9
Qu     125021 E=     2997.7325556722 steps=  658 RMS= 0.94022E-03 Markov E=    -399.4641076     t=   506460.4
Qu     125022 E=     -396.6851357470 steps=  734 RMS= 0.89081E-03 Markov E=    -399.4641076     t=   506463.3
Qu     125023 E=     -393.7636785663 steps=  553 RMS= 0.79110E-03 Markov E=    -399.4641076     t=   506465.3
WARNING - Quench  125024  did not converge
Qu     125024 E=  1442191.5241460530 steps=10000 RMS= 0.13436     Markov E=    -399.4641076     t=   506519.2
WARNING - Quench  125025  did not converge
Qu     125025 E=   970737.6698443209 steps=10000 RMS=  6.7351     Markov E=    -399.4641076     t=   506573.9
Qu     125026 E=     -386.4471692198 steps=  713 RMS= 0.67872E-03 Markov E=    -399.4641076     t=   506576.8
Qu     125027 E=     -392.6712806541 steps=  917 RMS= 0.66752E-03 Markov E=    -399.4641076     t=   506580.7
Qu     125028 E=     -391.3854451395 steps=  794 RMS= 0.82612E-03 Markov E=    -399.4641076     t=   506584.0
Qu     125029 E=     -390.1200250493 steps=  634 RMS= 0.89657E-03 Markov E=    -399.4641076     t=   506586.4
Qu     125030 E=     -405.0411018013 steps=  596 RMS= 0.76467E-03 Markov E=    -399.4641076     t=   506588.7
Qu     125031 E=     -404.5418068257 steps=  422 RMS= 0.99203E-03 Markov E=    -405.0411018     t=   506590.0
Qu     125032 E=     -386.1590106631 steps=  593 RMS= 0.55051E-03 Markov E=    -405.0411018     t=   506592.3
Qu     125033 E=     -405.0410865285 steps=  415 RMS= 0.92561E-03 Markov E=    -405.0411018     t=   506593.5
Qu     125034 E=     -399.3869951976 steps=  427 RMS= 0.99661E-03 Markov E=    -405.0410865     t=   506594.9
Qu     125035 E=     2099.7413752860 steps=  663 RMS= 0.90575E-03 Markov E=    -405.0410865     t=   506597.5
Qu     125036 E=     -390.6648840458 steps= 1044 RMS= 0.74664E-03 Markov E=    -405.0410865     t=   506602.2
Qu     125037 E=     -407.0310453317 steps=  423 RMS= 0.94126E-03 Markov E=    -405.0410865     t=   506603.5
WARNING - Quench  125038  did not converge
Qu     125038 E=  1418431.8041056990 steps=10000 RMS=  8.7458     Markov E=    -407.0310453     t=   506657.6
Qu     125039 E=     -397.2865361662 steps=  973 RMS= 0.88806E-03 Markov E=    -407.0310453     t=   506661.9
Qu     125040 E=     -400.6107331778 steps=  716 RMS= 0.81687E-03 Markov E=    -407.0310453     t=   506664.8
Qu     125041 E=     -392.0449618548 steps=  975 RMS= 0.83713E-03 Markov E=    -407.0310453     t=   506669.1
Qu     125042 E=     -389.5438742132 steps=  666 RMS= 0.86586E-03 Markov E=    -407.0310453     t=   506671.7
Qu     125043 E=     -399.1319561244 steps=  717 RMS= 0.91241E-03 Markov E=    -407.0310453     t=   506674.5
Qu     125044 E=     -394.3065828799 steps=  750 RMS= 0.72645E-03 Markov E=    -407.0310453     t=   506677.6
Qu     125045 E=     -398.2216794863 steps=  828 RMS= 0.98414E-03 Markov E=    -407.0310453     t=   506681.0
Qu     125046 E=     -380.6922051346 steps=  990 RMS= 0.95318E-03 Markov E=    -407.0310453     t=   506685.1
Qu     125047 E=     -394.7581259753 steps=  679 RMS= 0.74617E-03 Markov E=    -407.0310453     t=   506687.7
Qu     125048 E=     -398.6506624003 steps=  692 RMS= 0.88445E-03 Markov E=    -407.0310453     t=   506690.5
Qu     125049 E=     -407.0310478403 steps=  357 RMS= 0.98951E-03 Markov E=    -407.0310453     t=   506691.5
Qu     125050 E=     -401.8721836452 steps=  466 RMS= 0.94740E-03 Markov E=    -407.0310478     t=   506693.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     125051 E=     -400.3933014796 steps=  473 RMS= 0.80729E-03 Markov E=    -407.0310478     t=   506694.6
Qu     125052 E=     -401.8475895585 steps=  501 RMS= 0.91235E-03 Markov E=    -407.0310478     t=   506696.3
Qu     125053 E=     -402.5282496666 steps=  768 RMS= 0.76941E-03 Markov E=    -407.0310478     t=   506699.5
Qu     125054 E=     -398.6501705742 steps=  731 RMS= 0.88220E-03 Markov E=    -407.0310478     t=   506702.4
Qu     125055 E=     -399.5057607216 steps=  722 RMS= 0.93683E-03 Markov E=    -407.0310478     t=   506705.4
Qu     125056 E=     -401.8721920125 steps=  762 RMS= 0.69879E-03 Markov E=    -407.0310478     t=   506708.6
Qu     125057 E=     -400.8385206750 steps=  450 RMS= 0.98089E-03 Markov E=    -407.0310478     t=   506710.1
Qu     125058 E=     -407.0310559158 steps=  362 RMS= 0.75886E-03 Markov E=    -407.0310478     t=   506711.1
Qu     125059 E=     -401.8721940944 steps=  565 RMS= 0.94493E-03 Markov E=    -407.0310559     t=   506713.3
Qu     125060 E=     -397.5977831236 steps=  367 RMS= 0.95852E-03 Markov E=    -407.0310559     t=   506714.4
Qu     125061 E=     -407.0310563796 steps=  437 RMS= 0.78122E-03 Markov E=    -407.0310559     t=   506715.8
Qu     125062 E=     -401.8719945440 steps=  452 RMS= 0.75872E-03 Markov E=    -407.0310564     t=   506717.3
Qu     125063 E=     -399.2961124864 steps=  381 RMS= 0.71859E-03 Markov E=    -407.0310564     t=   506718.4
Qu     125064 E=     -393.8871453314 steps= 1116 RMS= 0.99689E-03 Markov E=    -407.0310564     t=   506723.6
Qu     125065 E=     -401.8721900010 steps=  588 RMS= 0.67100E-03 Markov E=    -407.0310564     t=   506725.8
Qu     125066 E=   151360.7143183780 steps= 4449 RMS= 0.96771E-03 Markov E=    -407.0310564     t=   506749.6
Qu     125067 E=     -407.0310543063 steps=  394 RMS= 0.96997E-03 Markov E=    -407.0310564     t=   506750.8
Qu     125068 E=     -390.2013157430 steps=  510 RMS= 0.89662E-03 Markov E=    -407.0310543     t=   506752.6
Qu     125069 E=     -399.1311941714 steps=  769 RMS= 0.99539E-03 Markov E=    -407.0310543     t=   506755.7
Qu     125070 E=     -379.2328204859 steps=  890 RMS= 0.80197E-03 Markov E=    -407.0310543     t=   506759.4
Qu     125071 E=     -394.7292708442 steps=  566 RMS= 0.88267E-03 Markov E=    -407.0310543     t=   506761.5
Qu     125072 E=     -390.8495249559 steps=  693 RMS= 0.93446E-03 Markov E=    -407.0310543     t=   506764.1
Qu     125073 E=     -399.8857322931 steps=  647 RMS= 0.71801E-03 Markov E=    -407.0310543     t=   506766.7
Qu     125074 E=     -391.8842138020 steps=  999 RMS= 0.67867E-03 Markov E=    -407.0310543     t=   506771.2
Qu     125075 E=     -397.6514502819 steps=  487 RMS= 0.96016E-03 Markov E=    -407.0310543     t=   506772.8
Qu     125076 E=     -400.7172902399 steps=  415 RMS= 0.60773E-03 Markov E=    -407.0310543     t=   506774.1
Qu     125077 E=     -398.6506012968 steps=  412 RMS= 0.70756E-03 Markov E=    -407.0310543     t=   506775.4
Qu     125078 E=     -384.0961221200 steps=  793 RMS= 0.59919E-03 Markov E=    -407.0310543     t=   506778.6
Qu     125079 E=     2987.0377654282 steps=  500 RMS= 0.96360E-03 Markov E=    -407.0310543     t=   506780.3
Qu     125080 E=     -393.2611207607 steps=  418 RMS= 0.95082E-03 Markov E=    -407.0310543     t=   506781.6
Qu     125081 E=     -385.8647346698 steps=  702 RMS= 0.92451E-03 Markov E=    -407.0310543     t=   506784.2
WARNING - Quench  125082  did not converge
Qu     125082 E=  1755524.2638711910 steps=10000 RMS= 0.14531     Markov E=    -407.0310543     t=   506838.3
Qu     125083 E=     -390.5078443946 steps=  609 RMS= 0.66569E-03 Markov E=    -407.0310543     t=   506840.5
Qu     125084 E=     -399.1319513382 steps=  660 RMS= 0.60820E-03 Markov E=    -407.0310543     t=   506843.0
Qu     125085 E=     2093.1524079196 steps=  769 RMS= 0.93825E-03 Markov E=    -407.0310543     t=   506846.1
Qu     125086 E=     -391.5416663913 steps=  549 RMS= 0.92933E-03 Markov E=    -407.0310543     t=   506848.1
Qu     125087 E=     -382.7434574049 steps= 1072 RMS= 0.76983E-03 Markov E=    -407.0310543     t=   506852.9
Qu     125088 E=     -389.4130982493 steps=  620 RMS= 0.90628E-03 Markov E=    -407.0310543     t=   506855.3
Qu     125089 E=     2105.5328336531 steps=  521 RMS= 0.87870E-03 Markov E=    -407.0310543     t=   506857.0
Qu     125090 E=     -407.0310477498 steps=  616 RMS= 0.96851E-03 Markov E=    -407.0310543     t=   506859.4
Qu     125091 E=     -397.4444462525 steps=  517 RMS= 0.78548E-03 Markov E=    -407.0310477     t=   506861.1
Qu     125092 E=     -397.4444483695 steps=  795 RMS= 0.96294E-03 Markov E=    -407.0310477     t=   506864.4
Qu     125093 E=     -407.0310573634 steps=  504 RMS= 0.82658E-03 Markov E=    -407.0310477     t=   506866.1
Qu     125094 E=     -399.8855487889 steps=  613 RMS= 0.86940E-03 Markov E=    -407.0310574     t=   506868.5
Qu     125095 E=     -386.6983661189 steps=  694 RMS= 0.71225E-03 Markov E=    -407.0310574     t=   506871.2
Qu     125096 E=     -407.0310170967 steps=  360 RMS= 0.97127E-03 Markov E=    -407.0310574     t=   506872.2
Qu     125097 E=     -384.6197846443 steps=  687 RMS= 0.79043E-03 Markov E=    -407.0310171     t=   506874.8
Qu     125098 E=     -384.0225065010 steps=  726 RMS= 0.99441E-03 Markov E=    -407.0310171     t=   506877.7
Qu     125099 E=     -396.1845363286 steps=  651 RMS= 0.99942E-03 Markov E=    -407.0310171     t=   506880.2
Qu     125100 E=     -389.5617773125 steps=  877 RMS= 0.91054E-03 Markov E=    -407.0310171     t=   506883.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     125101 E=     -401.8720517915 steps=  458 RMS= 0.88490E-03 Markov E=    -407.0310171     t=   506885.4
Qu     125102 E=     -401.8721773589 steps=  437 RMS= 0.96179E-03 Markov E=    -407.0310171     t=   506886.8
Qu     125103 E=     5761.6481292095 steps=  972 RMS= 0.69032E-03 Markov E=    -407.0310171     t=   506891.1
Qu     125104 E=     -389.2344382238 steps=  618 RMS= 0.98968E-03 Markov E=    -407.0310171     t=   506893.4
Qu     125105 E=     -392.8397200896 steps=  472 RMS= 0.95013E-03 Markov E=    -407.0310171     t=   506895.0
Qu     125106 E=     -385.6551791515 steps=  884 RMS= 0.92730E-03 Markov E=    -407.0310171     t=   506898.6
Qu     125107 E=     -343.4005619385 steps=  769 RMS= 0.65621E-03 Markov E=    -407.0310171     t=   506901.8
Qu     125108 E=     -394.7333586706 steps=  756 RMS= 0.81088E-03 Markov E=    -407.0310171     t=   506904.8
WARNING - Quench  125109  did not converge
Qu     125109 E=  1455106.8018676480 steps=10000 RMS=  2.0311     Markov E=    -407.0310171     t=   506959.8
Qu     125110 E=     -393.9060180038 steps=  777 RMS= 0.94295E-03 Markov E=    -407.0310171     t=   506963.0
Qu     125111 E=     -407.0310417422 steps=  480 RMS= 0.84866E-03 Markov E=    -407.0310171     t=   506964.6
Qu     125112 E=     -383.5195743611 steps=  767 RMS= 0.75864E-03 Markov E=    -407.0310417     t=   506967.8
Qu     125113 E=     -395.7290557365 steps=  516 RMS= 0.95634E-03 Markov E=    -407.0310417     t=   506969.5
Qu     125114 E=     -407.0310506862 steps=  449 RMS= 0.91402E-03 Markov E=    -407.0310417     t=   506971.0
Qu     125115 E=     -393.0586808347 steps=  791 RMS= 0.83015E-03 Markov E=    -407.0310507     t=   506974.3
Qu     125116 E=     -401.8722820451 steps=  899 RMS= 0.52160E-03 Markov E=    -407.0310507     t=   506978.2
Qu     125117 E=     -390.5076645748 steps=  853 RMS= 0.69807E-03 Markov E=    -407.0310507     t=   506981.7
Qu     125118 E=     -395.2965511633 steps=  888 RMS= 0.55895E-03 Markov E=    -407.0310507     t=   506985.5
Qu     125119 E=   147590.5423992239 steps= 5057 RMS= 0.96389E-03 Markov E=    -407.0310507     t=   507012.9
Qu     125120 E=     -407.0310390997 steps=  372 RMS= 0.97585E-03 Markov E=    -407.0310507     t=   507014.0
Qu     125121 E=     -387.5692710442 steps=  751 RMS= 0.85186E-03 Markov E=    -407.0310391     t=   507017.1
Qu     125122 E=     -395.5966367862 steps=  680 RMS= 0.55270E-03 Markov E=    -407.0310391     t=   507019.7
Qu     125123 E=     -384.0596749559 steps=  651 RMS= 0.94802E-03 Markov E=    -407.0310391     t=   507022.2
Qu     125124 E=     -407.0310477377 steps=  342 RMS= 0.91426E-03 Markov E=    -407.0310391     t=   507023.2
Qu     125125 E=     -389.4596079945 steps=  566 RMS= 0.87356E-03 Markov E=    -407.0310477     t=   507025.3
Qu     125126 E=     -399.4913618276 steps=  539 RMS= 0.85099E-03 Markov E=    -407.0310477     t=   507027.2
Qu     125127 E=     -407.0310482873 steps=  349 RMS= 0.94121E-03 Markov E=    -407.0310477     t=   507028.2
Qu     125128 E=     -395.1752292854 steps=  701 RMS= 0.64967E-03 Markov E=    -407.0310483     t=   507031.1
Qu     125129 E=     -399.5057395645 steps=  461 RMS= 0.84551E-03 Markov E=    -407.0310483     t=   507032.6
Qu     125130 E=     -389.5290845514 steps=  688 RMS= 0.67361E-03 Markov E=    -407.0310483     t=   507035.3
Qu     125131 E=     -407.0310477948 steps=  351 RMS= 0.76164E-03 Markov E=    -407.0310483     t=   507036.3
Qu     125132 E=     3279.5407080169 steps=  739 RMS= 0.98107E-03 Markov E=    -407.0310478     t=   507039.2
Qu     125133 E=     -387.7937985951 steps=  890 RMS= 0.64477E-03 Markov E=    -407.0310478     t=   507043.0
Qu     125134 E=     -407.0255121784 steps=  449 RMS= 0.87736E-03 Markov E=    -407.0310478     t=   507044.4
Qu     125135 E=     -401.8721835366 steps=  613 RMS= 0.92920E-03 Markov E=    -407.0255122     t=   507046.8
Qu     125136 E=     -389.2633464990 steps=  713 RMS= 0.88781E-03 Markov E=    -407.0255122     t=   507049.7
Qu     125137 E=     2983.8334075022 steps=  843 RMS= 0.99369E-03 Markov E=    -407.0255122     t=   507053.3
Qu     125138 E=     -399.1327318276 steps=  589 RMS= 0.97906E-03 Markov E=    -407.0255122     t=   507055.4
Qu     125139 E=     -389.1296185183 steps=  585 RMS= 0.83419E-03 Markov E=    -407.0255122     t=   507057.5
Qu     125140 E=     -401.8721751271 steps=  785 RMS= 0.81552E-03 Markov E=    -407.0255122     t=   507060.8
Qu     125141 E=     -396.8219279553 steps=  670 RMS= 0.93658E-03 Markov E=    -407.0255122     t=   507063.4
Qu     125142 E=     -376.5481805378 steps= 1048 RMS= 0.66227E-03 Markov E=    -407.0255122     t=   507067.8
Qu     125143 E=     -366.4903783188 steps=  691 RMS= 0.92102E-03 Markov E=    -407.0255122     t=   507070.5
Qu     125144 E=     -407.0310386705 steps=  352 RMS= 0.88165E-03 Markov E=    -407.0255122     t=   507071.5
Qu     125145 E=   161438.5186617574 steps= 4438 RMS= 0.89552E-03 Markov E=    -407.0310387     t=   507095.1
Qu     125146 E=     -397.9834829777 steps=  715 RMS= 0.89929E-03 Markov E=    -407.0310387     t=   507097.9
Qu     125147 E=     -407.0310491018 steps=  338 RMS= 0.92728E-03 Markov E=    -407.0310387     t=   507098.9
Qu     125148 E=     -407.0310367980 steps=  312 RMS= 0.87834E-03 Markov E=    -407.0310491     t=   507099.7
Qu     125149 E=     -395.3259246108 steps=  629 RMS= 0.76944E-03 Markov E=    -407.0310368     t=   507102.0
Qu     125150 E=     -390.2862014753 steps=  722 RMS= 0.78790E-03 Markov E=    -407.0310368     t=   507104.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     125151 E=     -399.1296139131 steps=  664 RMS= 0.96203E-03 Markov E=    -407.0310368     t=   507107.4
Qu     125152 E=     -405.7839132875 steps=  458 RMS= 0.92858E-03 Markov E=    -407.0310368     t=   507108.9
Qu     125153 E=     -402.1915355519 steps=  520 RMS= 0.98951E-03 Markov E=    -405.7839133     t=   507110.7
Qu     125154 E=     -397.0198982187 steps=  681 RMS= 0.95348E-03 Markov E=    -405.7839133     t=   507113.3
Qu     125155 E=     -402.2101213716 steps=  702 RMS= 0.90975E-03 Markov E=    -405.7839133     t=   507116.1
Qu     125156 E=     -382.0856289274 steps=  713 RMS= 0.87327E-03 Markov E=    -405.7839133     t=   507118.7
Qu     125157 E=     -394.5955459279 steps=  488 RMS= 0.93301E-03 Markov E=    -405.7839133     t=   507120.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125158  did not converge
Qu     125158 E=   912838.8610871184 steps= 9692 RMS= 0.82325E-02 Markov E=    -405.7839133     t=   507173.0
Qu     125159 E=     -405.7838989079 steps=  373 RMS= 0.86003E-03 Markov E=    -405.7839133     t=   507174.2
Qu     125160 E=     -402.2102676226 steps=  583 RMS= 0.96122E-03 Markov E=    -405.7838989     t=   507176.4
WARNING - Quench  125161  did not converge
Qu     125161 E=  1442192.9331889690 steps=10000 RMS=  1.3565     Markov E=    -405.7838989     t=   507230.5
Qu     125162 E=     -395.2801423262 steps=  441 RMS= 0.75295E-03 Markov E=    -405.7838989     t=   507231.9
Qu     125163 E=     -392.1780253456 steps=  762 RMS= 0.77499E-03 Markov E=    -405.7838989     t=   507234.9
Qu     125164 E=     -397.0973496184 steps=  798 RMS= 0.70522E-03 Markov E=    -405.7838989     t=   507238.2
Qu     125165 E=     -391.3888090132 steps=  773 RMS= 0.76325E-03 Markov E=    -405.7838989     t=   507241.4
Qu     125166 E=     -402.2103722503 steps=  504 RMS= 0.93525E-03 Markov E=    -405.7838989     t=   507243.1
Qu     125167 E=     -401.6609947030 steps=  772 RMS= 0.66090E-03 Markov E=    -402.2103723     t=   507246.4
Qu     125168 E=     -399.4620865340 steps=  505 RMS= 0.98794E-03 Markov E=    -401.6609947     t=   507248.1
Qu     125169 E=     -381.5565268296 steps=  979 RMS= 0.54144E-03 Markov E=    -401.6609947     t=   507252.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125170  did not converge
Qu     125170 E=     -375.0139224863 steps=  965 RMS= 0.10441E-01 Markov E=    -401.6609947     t=   507256.5
Qu     125171 E=     -395.2501013097 steps=  872 RMS= 0.78446E-03 Markov E=    -401.6609947     t=   507260.2
Qu     125172 E=     -401.6537688281 steps=  403 RMS= 0.97677E-03 Markov E=    -401.6609947     t=   507261.5
Qu     125173 E=     -401.6539506804 steps=  815 RMS= 0.97522E-03 Markov E=    -401.6537688     t=   507264.9
WARNING - Quench  125174  did not converge
Qu     125174 E=  1455113.4065812790 steps=10000 RMS=  5.9118     Markov E=    -401.6539507     t=   507319.6
Qu     125175 E=     -386.9740711503 steps=  875 RMS= 0.93425E-03 Markov E=    -401.6539507     t=   507323.3
Qu     125176 E=     -396.4369857021 steps=  708 RMS= 0.91916E-03 Markov E=    -401.6539507     t=   507326.1
Qu     125177 E=     -401.6537863550 steps=  481 RMS= 0.85212E-03 Markov E=    -401.6539507     t=   507327.7
Qu     125178 E=     -393.1575672469 steps=  543 RMS= 0.84912E-03 Markov E=    -401.6537864     t=   507329.7
Qu     125179 E=     -401.6538195606 steps=  404 RMS= 0.86917E-03 Markov E=    -401.6537864     t=   507330.9
Qu     125180 E=     -400.5580575486 steps=  452 RMS= 0.92934E-03 Markov E=    -401.6538196     t=   507332.4
Qu     125181 E=     -396.3144110893 steps=  791 RMS= 0.86952E-03 Markov E=    -400.5580575     t=   507335.7
Qu     125182 E=     3297.0316659380 steps=  770 RMS= 0.91477E-03 Markov E=    -400.5580575     t=   507338.8
Qu     125183 E=     -394.7207232005 steps=  628 RMS= 0.80526E-03 Markov E=    -400.5580575     t=   507341.2
Qu     125184 E=     -400.7043523967 steps=  812 RMS= 0.60358E-03 Markov E=    -400.5580575     t=   507344.5
Qu     125185 E=     -393.8599138808 steps=  608 RMS= 0.92423E-03 Markov E=    -400.7043524     t=   507346.8
Qu     125186 E=     -398.3824322908 steps=  508 RMS= 0.93849E-03 Markov E=    -400.7043524     t=   507348.6
Qu     125187 E=     -398.8509975774 steps=  626 RMS= 0.92664E-03 Markov E=    -398.3824323     t=   507351.0
WARNING - Quench  125188  did not converge
Qu     125188 E=  1018532.0247078460 steps=10000 RMS=  2.7064     Markov E=    -398.8509976     t=   507406.2
Qu     125189 E=     -397.6082160056 steps=  658 RMS= 0.87676E-03 Markov E=    -398.8509976     t=   507408.8
Qu     125190 E=     -396.3226007692 steps=  703 RMS= 0.67449E-03 Markov E=    -397.6082160     t=   507411.5
Qu     125191 E=     -391.5412995136 steps=  618 RMS= 0.99453E-03 Markov E=    -397.6082160     t=   507413.8
Qu     125192 E=     -397.6281887090 steps=  440 RMS= 0.98340E-03 Markov E=    -397.6082160     t=   507415.2
Qu     125193 E=     -396.2941111313 steps=  571 RMS= 0.91731E-03 Markov E=    -397.6281887     t=   507417.3
Qu     125194 E=     -397.6081631132 steps=  369 RMS= 0.75357E-03 Markov E=    -397.6281887     t=   507418.3
Qu     125195 E=     -388.4467988461 steps=  661 RMS= 0.95199E-03 Markov E=    -397.6081631     t=   507420.8
Qu     125196 E=     -399.3902789035 steps=  530 RMS= 0.99654E-03 Markov E=    -397.6081631     t=   507422.7
Qu     125197 E=     -374.5227380916 steps=  619 RMS= 0.98036E-03 Markov E=    -399.3902789     t=   507425.1
Qu     125198 E=     -395.2456268073 steps=  575 RMS= 0.99676E-03 Markov E=    -399.3902789     t=   507427.2
Qu     125199 E=     -399.3892328441 steps=  469 RMS= 0.71299E-03 Markov E=    -399.3902789     t=   507428.7
Qu     125200 E=     -399.4737940709 steps=  626 RMS= 0.73953E-03 Markov E=    -399.3892328     t=   507431.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     125201 E=     -397.5363741399 steps=  430 RMS= 0.92664E-03 Markov E=    -399.4737941     t=   507432.4
Qu     125202 E=     -394.8872855070 steps=  629 RMS= 0.53038E-03 Markov E=    -397.5363741     t=   507434.9
Qu     125203 E=     -394.8870115068 steps=  530 RMS= 0.99434E-03 Markov E=    -394.8872855     t=   507436.8
Qu     125204 E=     -391.5918448900 steps=  656 RMS= 0.73055E-03 Markov E=    -394.8870115     t=   507439.3
WARNING - Quench  125205  did not converge
Qu     125205 E=   602828.1115545370 steps=10000 RMS= 0.18986E-01 Markov E=    -394.8870115     t=   507494.9
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     125206 E=     -397.9183139271 steps=  437 RMS= 0.93756E-03 Markov E=    -394.8870115     t=   507496.3
Qu     125207 E=     -390.8229302136 steps=  964 RMS= 0.80637E-03 Markov E=    -397.9183139     t=   507500.5
Qu     125208 E=     -397.9182996334 steps=  495 RMS= 0.90753E-03 Markov E=    -397.9183139     t=   507502.2
Qu     125209 E=     -382.9043574653 steps=  599 RMS= 0.73108E-03 Markov E=    -397.9182996     t=   507504.4
Qu     125210 E=     -398.3219838649 steps=  492 RMS= 0.95098E-03 Markov E=    -397.9182996     t=   507506.1
Qu     125211 E=     -400.4846028492 steps=  446 RMS= 0.91595E-03 Markov E=    -398.3219839     t=   507507.5
Qu     125212 E=     -399.7425573901 steps=  593 RMS= 0.83726E-03 Markov E=    -400.4846028     t=   507509.7
Qu     125213 E=     -397.5042824063 steps=  819 RMS= 0.83117E-03 Markov E=    -399.7425574     t=   507513.2
Qu     125214 E=     -399.7425353380 steps=  536 RMS= 0.92501E-03 Markov E=    -399.7425574     t=   507515.0
Qu     125215 E=     -399.7424667478 steps=  576 RMS= 0.87360E-03 Markov E=    -399.7425353     t=   507517.2
Qu     125216 E=     -391.3525297413 steps=  715 RMS= 0.81393E-03 Markov E=    -399.7424667     t=   507520.0
Qu     125217 E=     -399.7401434989 steps=  644 RMS= 0.95593E-03 Markov E=    -399.7424667     t=   507522.5
Qu     125218 E=     -397.5363360820 steps=  855 RMS= 0.82318E-03 Markov E=    -399.7401435     t=   507526.1
Qu     125219 E=     -399.7426658289 steps=  552 RMS= 0.99033E-03 Markov E=    -399.7401435     t=   507528.2
Qu     125220 E=     -391.3105213862 steps=  487 RMS= 0.93377E-03 Markov E=    -399.7426658     t=   507529.8
Qu     125221 E=     -395.6045014337 steps=  883 RMS= 0.85155E-03 Markov E=    -399.7426658     t=   507533.6
Qu     125222 E=     -397.5362690842 steps=  677 RMS= 0.99279E-03 Markov E=    -399.7426658     t=   507536.3
Qu     125223 E=     -396.0355447379 steps=  504 RMS= 0.85876E-03 Markov E=    -399.7426658     t=   507538.0
Qu     125224 E=     -400.4846412354 steps=  483 RMS= 0.94327E-03 Markov E=    -399.7426658     t=   507539.6
Qu     125225 E=     -400.4846363737 steps=  477 RMS= 0.82008E-03 Markov E=    -400.4846412     t=   507541.2
Qu     125226 E=   146246.6668307983 steps= 4658 RMS= 0.97722E-03 Markov E=    -400.4846364     t=   507565.7
Qu     125227 E=     -399.7506451302 steps=  760 RMS= 0.79259E-03 Markov E=    -400.4846364     t=   507568.8
Qu     125228 E=     -396.3187998108 steps=  606 RMS= 0.80536E-03 Markov E=    -399.7506451     t=   507571.1
Qu     125229 E=     -395.2000327354 steps=  501 RMS= 0.86509E-03 Markov E=    -399.7506451     t=   507572.9
Qu     125230 E=     -399.7424612615 steps=  433 RMS= 0.98843E-03 Markov E=    -399.7506451     t=   507574.2
Qu     125231 E=     -399.7425638272 steps=  414 RMS= 0.91719E-03 Markov E=    -399.7424613     t=   507575.5
Qu     125232 E=     -384.0765080004 steps=  849 RMS= 0.77695E-03 Markov E=    -399.7425638     t=   507578.9
Qu     125233 E=     -399.7424928707 steps=  441 RMS= 0.93831E-03 Markov E=    -399.7425638     t=   507580.4
Qu     125234 E=     -399.7425626433 steps=  417 RMS= 0.91646E-03 Markov E=    -399.7424929     t=   507581.7
Qu     125235 E=     -390.5073891612 steps=  860 RMS= 0.76425E-03 Markov E=    -399.7425626     t=   507585.2
Qu     125236 E=     -399.7457822776 steps=  732 RMS= 0.99808E-03 Markov E=    -399.7425626     t=   507588.1
Qu     125237 E=     -399.7425559681 steps=  403 RMS= 0.99451E-03 Markov E=    -399.7457823     t=   507589.3
Qu     125238 E=     -400.4846396624 steps=  479 RMS= 0.88476E-03 Markov E=    -399.7425560     t=   507590.9
Qu     125239 E=     -397.5363723677 steps=  525 RMS= 0.86714E-03 Markov E=    -400.4846397     t=   507592.8
Qu     125240 E=     -398.3219525072 steps=  606 RMS= 0.98107E-03 Markov E=    -397.5363724     t=   507595.1
Qu     125241 E=     -396.0996999144 steps=  595 RMS= 0.87543E-03 Markov E=    -398.3219525     t=   507597.3
WARNING - Quench  125242  did not converge
Qu     125242 E=  1647347.5753860130 steps=10000 RMS= 0.57885     Markov E=    -396.0996999     t=   507652.3
Qu     125243 E=     -398.4276105663 steps=  638 RMS= 0.91489E-03 Markov E=    -396.0996999     t=   507654.7
Qu     125244 E=     -398.4276865415 steps=  882 RMS= 0.89053E-03 Markov E=    -398.4276106     t=   507658.5
Qu     125245 E=     -398.4273540341 steps=  675 RMS= 0.96467E-03 Markov E=    -398.4276865     t=   507661.1
Qu     125246 E=     2099.6373128056 steps=  545 RMS= 0.78794E-03 Markov E=    -398.4273540     t=   507663.1
WARNING - Quench  125247  did not converge
Qu     125247 E=  1437147.0006972580 steps=10000 RMS= 0.29183     Markov E=    -398.4273540     t=   507715.6
Qu     125248 E=     -397.4113337514 steps=  531 RMS= 0.74000E-03 Markov E=    -398.4273540     t=   507717.4
Qu     125249 E=     -379.6242286041 steps=  837 RMS= 0.96965E-03 Markov E=    -398.4273540     t=   507720.6
Qu     125250 E=     -398.4275523580 steps=  589 RMS= 0.97305E-03 Markov E=    -398.4273540     t=   507722.8
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     125251 E=     -396.0997946805 steps=  639 RMS= 0.75991E-03 Markov E=    -398.4275524     t=   507725.3
Qu     125252 E=     -376.1925831365 steps=  836 RMS= 0.93139E-03 Markov E=    -398.4275524     t=   507728.8
Qu     125253 E=     -395.0458062742 steps=  533 RMS= 0.99121E-03 Markov E=    -398.4275524     t=   507730.7
Qu     125254 E=     -393.6564811747 steps= 1206 RMS= 0.95296E-03 Markov E=    -395.0458063     t=   507736.3
Qu     125255 E=     -396.9240004894 steps=  446 RMS= 0.76612E-03 Markov E=    -393.6564812     t=   507737.7
Qu     125256 E=     -397.4386436238 steps=  745 RMS= 0.82992E-03 Markov E=    -396.9240005     t=   507740.7
Qu     125257 E=     3285.7486946584 steps=  952 RMS= 0.99394E-03 Markov E=    -397.4386436     t=   507744.8
Qu     125258 E=     2992.5703926918 steps=  878 RMS= 0.78020E-03 Markov E=    -397.4386436     t=   507748.5
Qu     125259 E=     -397.4386299631 steps=  390 RMS= 0.98610E-03 Markov E=    -397.4386436     t=   507749.7
Qu     125260 E=     -397.4386102327 steps=  662 RMS= 0.79162E-03 Markov E=    -397.4386300     t=   507752.3
Qu     125261 E=     -393.4640546702 steps=  750 RMS= 0.98856E-03 Markov E=    -397.4386102     t=   507755.2
Qu     125262 E=     -382.0736992378 steps=  617 RMS= 0.89517E-03 Markov E=    -397.4386102     t=   507757.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125263  did not converge
Qu     125263 E=   406936.3462415535 steps= 7220 RMS= 0.13290E-02 Markov E=    -397.4386102     t=   507796.7
Qu     125264 E=     -397.4458232881 steps=  794 RMS= 0.87951E-03 Markov E=    -397.4386102     t=   507800.0
Qu     125265 E=     -387.5756163072 steps=  764 RMS= 0.66797E-03 Markov E=    -397.4458233     t=   507802.9
Qu     125266 E=     -395.6104488058 steps=  694 RMS= 0.68567E-03 Markov E=    -397.4458233     t=   507805.6
Qu     125267 E=     -400.5222880860 steps=  756 RMS= 0.87426E-03 Markov E=    -397.4458233     t=   507808.7
Qu     125268 E=     -389.0292817723 steps=  587 RMS= 0.84138E-03 Markov E=    -400.5222881     t=   507810.9
Qu     125269 E=     -397.4112291342 steps=  598 RMS= 0.95995E-03 Markov E=    -400.5222881     t=   507813.1
Qu     125270 E=   147372.2938494586 steps= 5400 RMS= 0.96697E-03 Markov E=    -400.5222881     t=   507841.9
Qu     125271 E=     -400.5147242115 steps=  440 RMS= 0.93312E-03 Markov E=    -400.5222881     t=   507843.3
Qu     125272 E=     -393.6951880496 steps=  572 RMS= 0.85886E-03 Markov E=    -400.5147242     t=   507845.4
Qu     125273 E=     -400.5147518133 steps=  439 RMS= 0.72938E-03 Markov E=    -400.5147242     t=   507846.8
Qu     125274 E=     -399.1576039074 steps=  596 RMS= 0.98106E-03 Markov E=    -400.5147518     t=   507849.1
Qu     125275 E=     -398.4276772119 steps=  678 RMS= 0.74625E-03 Markov E=    -400.5147518     t=   507851.8
Qu     125276 E=     -397.4642982313 steps=  488 RMS= 0.87950E-03 Markov E=    -400.5147518     t=   507853.4
Qu     125277 E=     -400.5147266276 steps=  392 RMS= 0.98618E-03 Markov E=    -400.5147518     t=   507854.6
Qu     125278 E=     -393.7271446309 steps=  756 RMS= 0.95476E-03 Markov E=    -400.5147266     t=   507857.7
Qu     125279 E=     -394.9194045762 steps=  673 RMS= 0.88542E-03 Markov E=    -400.5147266     t=   507860.3
Qu     125280 E=     4024.0905491826 steps=  767 RMS= 0.70931E-03 Markov E=    -400.5147266     t=   507863.5
Qu     125281 E=     -387.7747232521 steps=  492 RMS= 0.68723E-03 Markov E=    -400.5147266     t=   507865.2
Qu     125282 E=     -397.2981007240 steps=  681 RMS= 0.72942E-03 Markov E=    -400.5147266     t=   507867.9
Qu     125283 E=     -400.6555028753 steps=  431 RMS= 0.86126E-03 Markov E=    -400.5147266     t=   507869.3
Qu     125284 E=     -381.3852953645 steps=  626 RMS= 0.60583E-03 Markov E=    -400.6555029     t=   507871.5
Qu     125285 E=     -389.5151964859 steps=  516 RMS= 0.92532E-03 Markov E=    -400.6555029     t=   507873.4
Qu     125286 E=     -400.5147220905 steps=  445 RMS= 0.93157E-03 Markov E=    -400.6555029     t=   507874.8
Qu     125287 E=     -396.9024770128 steps=  481 RMS= 0.95407E-03 Markov E=    -400.5147221     t=   507876.4
Qu     125288 E=     -386.8219514782 steps=  570 RMS= 0.88348E-03 Markov E=    -400.5147221     t=   507878.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125289  did not converge
Qu     125289 E=     -385.6454638565 steps=  991 RMS=  2.2446     Markov E=    -400.5147221     t=   507882.8
Qu     125290 E=     -392.1742589151 steps=  761 RMS= 0.96729E-03 Markov E=    -400.5147221     t=   507885.8
Qu     125291 E=     -397.1319531575 steps=  764 RMS= 0.88568E-03 Markov E=    -400.5147221     t=   507889.0
Qu     125292 E=     -397.4642751424 steps=  492 RMS= 0.93555E-03 Markov E=    -400.5147221     t=   507890.6
Qu     125293 E=     -394.1529990261 steps=  945 RMS= 0.66386E-03 Markov E=    -397.4642751     t=   507894.7
Qu     125294 E=     -400.6561030949 steps=  686 RMS= 0.64902E-03 Markov E=    -397.4642751     t=   507897.4
WARNING - Quench  125295  did not converge
Qu     125295 E=  1027458.2087038270 steps=10000 RMS=  5.4557     Markov E=    -400.6561031     t=   507950.5
Qu     125296 E=     -400.5186676981 steps=  688 RMS= 0.87876E-03 Markov E=    -400.6561031     t=   507953.2
Qu     125297 E=     -396.9675346997 steps=  938 RMS= 0.67675E-03 Markov E=    -400.6561031     t=   507957.2
Qu     125298 E=     -380.0853827262 steps=  492 RMS= 0.87769E-03 Markov E=    -400.6561031     t=   507958.9
Qu     125299 E=     -399.1549535739 steps=  534 RMS= 0.97739E-03 Markov E=    -400.6561031     t=   507960.8
Qu     125300 E=     -395.0572518821 steps=  613 RMS= 0.83329E-03 Markov E=    -400.6561031     t=   507963.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     125301 E=     -395.8706429904 steps=  917 RMS= 0.70693E-03 Markov E=    -400.6561031     t=   507967.1
Qu     125302 E=     -396.0997411307 steps=  598 RMS= 0.79918E-03 Markov E=    -400.6561031     t=   507969.3
Qu     125303 E=     -393.5013585851 steps=  570 RMS= 0.96941E-03 Markov E=    -396.0997411     t=   507971.4
Qu     125304 E=     -396.1001940413 steps=  748 RMS= 0.89413E-03 Markov E=    -396.0997411     t=   507974.4
Qu     125305 E=     -396.0997767907 steps=  512 RMS= 0.76087E-03 Markov E=    -396.1001940     t=   507976.2
Qu     125306 E=     -396.0997816057 steps=  484 RMS= 0.92386E-03 Markov E=    -396.0997768     t=   507977.8
Qu     125307 E=     -396.0997723458 steps=  574 RMS= 0.98532E-03 Markov E=    -396.0997816     t=   507979.9
Qu     125308 E=     -392.5680769041 steps=  657 RMS= 0.66466E-03 Markov E=    -396.0997723     t=   507982.4
Qu     125309 E=     -396.9648257001 steps=  829 RMS= 0.66554E-03 Markov E=    -396.0997723     t=   507985.9
Qu     125310 E=     -400.6708225330 steps=  676 RMS= 0.71490E-03 Markov E=    -396.9648257     t=   507988.5
Qu     125311 E=     -394.4142948279 steps=  500 RMS= 0.88108E-03 Markov E=    -400.6708225     t=   507990.2
Qu     125312 E=     -393.4815112010 steps=  662 RMS= 0.78383E-03 Markov E=    -400.6708225     t=   507992.8
Qu     125313 E=     -400.6555291571 steps=  450 RMS= 0.92766E-03 Markov E=    -400.6708225     t=   507994.3
Qu     125314 E=     -398.4276527968 steps=  575 RMS= 0.90998E-03 Markov E=    -400.6555292     t=   507996.4
WARNING - Quench  125315  did not converge
Qu     125315 E=  1019785.5540601160 steps=10000 RMS= 0.21640     Markov E=    -400.6555292     t=   508050.7
Qu     125316 E=     -389.2396939953 steps=  837 RMS= 0.53566E-03 Markov E=    -400.6555292     t=   508054.1
Qu     125317 E=     -387.7299604470 steps=  820 RMS= 0.74836E-03 Markov E=    -400.6555292     t=   508057.4
Qu     125318 E=     -400.6555283470 steps=  598 RMS= 0.80032E-03 Markov E=    -400.6555292     t=   508059.7
Qu     125319 E=     -400.6555366611 steps=  513 RMS= 0.92948E-03 Markov E=    -400.6555283     t=   508061.5
Qu     125320 E=     -400.6554963497 steps=  489 RMS= 0.97916E-03 Markov E=    -400.6555367     t=   508063.1
Qu     125321 E=     -400.6555402068 steps=  493 RMS= 0.99849E-03 Markov E=    -400.6554963     t=   508064.8
Qu     125322 E=     -394.4563840195 steps=  672 RMS= 0.71061E-03 Markov E=    -400.6555402     t=   508067.4
WARNING - Quench  125323  did not converge
Qu     125323 E=  1063068.0650256500 steps=10000 RMS= 0.38380E-01 Markov E=    -400.6555402     t=   508121.8
Qu     125324 E=     -397.4112409322 steps=  426 RMS= 0.97009E-03 Markov E=    -400.6555402     t=   508123.2
Qu     125325 E=     -396.2752164957 steps=  754 RMS= 0.85583E-03 Markov E=    -400.6555402     t=   508126.2
Qu     125326 E=     -400.6555260232 steps=  602 RMS= 0.99454E-03 Markov E=    -400.6555402     t=   508128.5
Qu     125327 E=     -400.6555373528 steps=  438 RMS= 0.75064E-03 Markov E=    -400.6555260     t=   508129.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125328  did not converge
Qu     125328 E=   414439.8638557053 steps= 7380 RMS= 0.26524E-02 Markov E=    -400.6555374     t=   508169.7
Qu     125329 E=     -400.6555423269 steps=  406 RMS= 0.78125E-03 Markov E=    -400.6555374     t=   508171.0
Qu     125330 E=     -399.1549720322 steps=  499 RMS= 0.99183E-03 Markov E=    -400.6555423     t=   508172.7
Qu     125331 E=     -399.1110962225 steps=  701 RMS= 0.60405E-03 Markov E=    -399.1549720     t=   508175.5
Qu     125332 E=     -397.0853883949 steps=  636 RMS= 0.83771E-03 Markov E=    -399.1110962     t=   508177.9
Qu     125333 E=     -397.0891262730 steps=  634 RMS= 0.93515E-03 Markov E=    -399.1110962     t=   508180.3
Qu     125334 E=     -393.3553911876 steps=  744 RMS= 0.95949E-03 Markov E=    -397.0891263     t=   508183.4
Qu     125335 E=     -398.3935173860 steps=  602 RMS= 0.97181E-03 Markov E=    -393.3553912     t=   508185.6
Qu     125336 E=     -398.4303988986 steps=  967 RMS= 0.96379E-03 Markov E=    -398.3935174     t=   508189.8
Qu     125337 E=   557726.2571501775 steps= 7848 RMS= 0.92525E-03 Markov E=    -398.4303989     t=   508233.0
Qu     125338 E=     -398.3936502481 steps=  437 RMS= 0.88809E-03 Markov E=    -398.4303989     t=   508234.4
Qu     125339 E=     -397.2933549972 steps=  875 RMS= 0.59421E-03 Markov E=    -398.3936502     t=   508238.1
Qu     125340 E=     -396.0340246058 steps=  628 RMS= 0.76330E-03 Markov E=    -398.3936502     t=   508240.4
Qu     125341 E=     -396.0340159697 steps=  614 RMS= 0.91046E-03 Markov E=    -396.0340246     t=   508242.7
Qu     125342 E=     -381.4023298449 steps=  887 RMS= 0.84175E-03 Markov E=    -396.0340160     t=   508246.5
Qu     125343 E=     -394.5907213365 steps=  777 RMS= 0.78931E-03 Markov E=    -396.0340160     t=   508249.6
Qu     125344 E=     -396.0339986252 steps=  445 RMS= 0.93082E-03 Markov E=    -396.0340160     t=   508251.0
Qu     125345 E=     -396.0340191387 steps=  410 RMS= 0.97679E-03 Markov E=    -396.0339986     t=   508252.2
Qu     125346 E=     -372.3543582622 steps=  755 RMS= 0.85706E-03 Markov E=    -396.0340191     t=   508255.1
Qu     125347 E=     -394.0867526549 steps=  858 RMS= 0.84926E-03 Markov E=    -396.0340191     t=   508258.8
Qu     125348 E=     -382.8965107676 steps=  767 RMS= 0.63639E-03 Markov E=    -396.0340191     t=   508261.8
WARNING - Quench  125349  did not converge
Qu     125349 E=  4039347.5631710530 steps=10000 RMS=  52.173     Markov E=    -396.0340191     t=   508317.3
Qu     125350 E=     -396.0224472471 steps=  618 RMS= 0.95431E-03 Markov E=    -396.0340191     t=   508319.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     125351 E=     -390.3470481309 steps=  686 RMS= 0.88006E-03 Markov E=    -396.0224472     t=   508322.2
Qu     125352 E=     -383.4535876073 steps=  628 RMS= 0.95849E-03 Markov E=    -396.0224472     t=   508324.5
Qu     125353 E=     -396.0339187988 steps=  488 RMS= 0.85527E-03 Markov E=    -396.0224472     t=   508326.1
Qu     125354 E=     -395.5181361703 steps=  914 RMS= 0.84160E-03 Markov E=    -396.0339188     t=   508329.9
Qu     125355 E=     -391.4969674920 steps=  595 RMS= 0.63412E-03 Markov E=    -395.5181362     t=   508332.0
WARNING - Quench  125356  did not converge
Qu     125356 E=   405982.0447246233 steps=10000 RMS= 0.53163E-02 Markov E=    -395.5181362     t=   508385.8
Qu     125357 E=     -395.5613204253 steps=  668 RMS= 0.95271E-03 Markov E=    -395.5181362     t=   508388.3
Qu     125358 E=     -395.5596748069 steps=  438 RMS= 0.79124E-03 Markov E=    -395.5613204     t=   508389.6
Qu     125359 E=     -391.9250776664 steps= 1075 RMS= 0.78660E-03 Markov E=    -395.5596748     t=   508394.5
Qu     125360 E=     -395.5596772058 steps=  498 RMS= 0.99150E-03 Markov E=    -395.5596748     t=   508396.1
Qu     125361 E=     -395.5596972373 steps=  495 RMS= 0.71049E-03 Markov E=    -395.5596772     t=   508397.7
Qu     125362 E=     -395.5597408668 steps=  399 RMS= 0.91734E-03 Markov E=    -395.5596972     t=   508398.9
Qu     125363 E=     -395.5596831119 steps=  496 RMS= 0.74123E-03 Markov E=    -395.5597409     t=   508400.5
Qu     125364 E=     3262.7609643239 steps=  657 RMS= 0.87939E-03 Markov E=    -395.5596831     t=   508403.1
Qu     125365 E=     -396.0176599769 steps=  609 RMS= 0.97164E-03 Markov E=    -395.5596831     t=   508405.3
Qu     125366 E=     -396.0176002964 steps=  512 RMS= 0.97541E-03 Markov E=    -396.0176600     t=   508407.0
Qu     125367 E=     -394.1333624615 steps=  601 RMS= 0.83116E-03 Markov E=    -396.0176003     t=   508409.2
Qu     125368 E=     -396.0975282923 steps=  447 RMS= 0.91226E-03 Markov E=    -394.1333625     t=   508410.6
Qu     125369 E=     -396.3806876534 steps=  617 RMS= 0.99993E-03 Markov E=    -396.0975283     t=   508412.9
Qu     125370 E=     -396.3779679824 steps=  481 RMS= 0.87831E-03 Markov E=    -396.3806877     t=   508414.5
Qu     125371 E=     -396.3870249924 steps=  785 RMS= 0.97174E-03 Markov E=    -396.3779680     t=   508417.6
Qu     125372 E=     -396.3318109831 steps=  489 RMS= 0.89294E-03 Markov E=    -396.3870250     t=   508419.3
Qu     125373 E=     -396.3317945316 steps=  426 RMS= 0.98704E-03 Markov E=    -396.3318110     t=   508420.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125374  did not converge
Qu     125374 E=  1067071.3398231240 steps= 9193 RMS= 0.69296E-02 Markov E=    -396.3317945     t=   508470.3
Qu     125375 E=     -392.5745168426 steps=  882 RMS= 0.87039E-03 Markov E=    -396.3317945     t=   508474.1
Qu     125376 E=     -396.3318287584 steps=  773 RMS= 0.96777E-03 Markov E=    -396.3317945     t=   508477.3
Qu     125377 E=     -396.3316218129 steps=  757 RMS= 0.72851E-03 Markov E=    -396.3318288     t=   508480.3
Qu     125378 E=     -392.0572056120 steps=  653 RMS= 0.85042E-03 Markov E=    -396.3316218     t=   508482.8
Qu     125379 E=     -392.1392889286 steps=  466 RMS= 0.81991E-03 Markov E=    -396.3316218     t=   508484.3
Qu     125380 E=     -396.3317750831 steps=  442 RMS= 0.74598E-03 Markov E=    -396.3316218     t=   508485.7
Qu     125381 E=     -393.9518713138 steps=  687 RMS= 0.89009E-03 Markov E=    -396.3317751     t=   508488.4
Qu     125382 E=     -394.3136129651 steps=  806 RMS= 0.92843E-03 Markov E=    -396.3317751     t=   508491.8
Qu     125383 E=     -390.5336248089 steps=  834 RMS= 0.67440E-03 Markov E=    -396.3317751     t=   508495.2
Qu     125384 E=   151256.5032440600 steps= 5873 RMS= 0.62701E-03 Markov E=    -396.3317751     t=   508527.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125385  did not converge
Qu     125385 E=     -390.5265716674 steps=  997 RMS= 0.68534E-01 Markov E=    -396.3317751     t=   508531.7
WARNING - Quench  125386  did not converge
Qu     125386 E=  1755530.8065994700 steps=10000 RMS=  1.3532     Markov E=    -396.3317751     t=   508585.2
Qu     125387 E=     -379.9623071062 steps=  776 RMS= 0.86296E-03 Markov E=    -396.3317751     t=   508588.3
Qu     125388 E=     -396.4474321331 steps=  575 RMS= 0.82717E-03 Markov E=    -396.3317751     t=   508590.4
Qu     125389 E=     -396.8560297056 steps=  770 RMS= 0.51715E-03 Markov E=    -396.4474321     t=   508593.6
Qu     125390 E=     -397.5810510888 steps=  862 RMS= 0.69381E-03 Markov E=    -396.8560297     t=   508597.3
Qu     125391 E=     -397.8677518518 steps=  661 RMS= 0.79803E-03 Markov E=    -397.5810511     t=   508599.9
Qu     125392 E=     -396.0349490666 steps=  482 RMS= 0.88051E-03 Markov E=    -397.8677519     t=   508601.5
Qu     125393 E=     -378.2105567559 steps=  686 RMS= 0.63220E-03 Markov E=    -397.8677519     t=   508604.3
Qu     125394 E=     -390.8839192643 steps=  680 RMS= 0.96263E-03 Markov E=    -397.8677519     t=   508607.0
Qu     125395 E=     -392.5910325143 steps=  694 RMS= 0.78701E-03 Markov E=    -397.8677519     t=   508609.8
Qu     125396 E=     -393.3947948032 steps=  687 RMS= 0.92000E-03 Markov E=    -397.8677519     t=   508612.6
Qu     125397 E=     -394.8311749610 steps=  459 RMS= 0.93618E-03 Markov E=    -397.8677519     t=   508614.1
Qu     125398 E=     -398.6804739172 steps=  601 RMS= 0.76373E-03 Markov E=    -397.8677519     t=   508616.4
Qu     125399 E=     -380.5956306573 steps=  550 RMS= 0.82890E-03 Markov E=    -398.6804739     t=   508618.3
Qu     125400 E=     -398.6804617713 steps=  649 RMS= 0.86466E-03 Markov E=    -398.6804739     t=   508620.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     125401 E=     -398.6804955748 steps=  441 RMS= 0.85555E-03 Markov E=    -398.6804618     t=   508622.3
Qu     125402 E=     -398.6654397931 steps=  697 RMS= 0.94161E-03 Markov E=    -398.6804956     t=   508625.0
Qu     125403 E=     -394.9756540970 steps=  665 RMS= 0.91519E-03 Markov E=    -398.6804956     t=   508627.5
Qu     125404 E=     -398.6815097577 steps=  590 RMS= 0.90733E-03 Markov E=    -398.6804956     t=   508629.7
Qu     125405 E=     -395.6619073134 steps=  623 RMS= 0.63873E-03 Markov E=    -398.6815098     t=   508632.1
Qu     125406 E=     -397.1342126197 steps=  742 RMS= 0.83570E-03 Markov E=    -398.6815098     t=   508635.1
Qu     125407 E=     -398.4680920866 steps=  784 RMS= 0.90556E-03 Markov E=    -397.1342126     t=   508638.4
Qu     125408 E=     -393.3330001653 steps=  638 RMS= 0.82513E-03 Markov E=    -398.4680921     t=   508640.9
Qu     125409 E=     -398.4680978970 steps=  467 RMS= 0.92744E-03 Markov E=    -398.4680921     t=   508642.4
Qu     125410 E=     -390.4619686231 steps=  911 RMS= 0.90206E-03 Markov E=    -398.4680979     t=   508646.3
Qu     125411 E=     -398.7167751585 steps=  429 RMS= 0.81232E-03 Markov E=    -398.4680979     t=   508647.6
Qu     125412 E=     2923.1190518759 steps=  496 RMS= 0.96823E-03 Markov E=    -398.7167752     t=   508649.4
Qu     125413 E=     -394.4216526602 steps=  701 RMS= 0.89181E-03 Markov E=    -398.7167752     t=   508652.2
Qu     125414 E=     -399.5314130200 steps=  498 RMS= 0.91100E-03 Markov E=    -398.7167752     t=   508653.9
Qu     125415 E=     -389.9079550959 steps=  699 RMS= 0.91330E-03 Markov E=    -399.5314130     t=   508656.7
Qu     125416 E=     -399.5313999960 steps=  380 RMS= 0.90746E-03 Markov E=    -399.5314130     t=   508657.8
Qu     125417 E=     -399.5314104751 steps=  408 RMS= 0.99551E-03 Markov E=    -399.5314000     t=   508659.1
WARNING - Quench  125418  did not converge
Qu     125418 E=  1455100.2614662570 steps=10000 RMS=  2.7195     Markov E=    -399.5314105     t=   508714.7
Qu     125419 E=     -394.8294013877 steps=  655 RMS= 0.97509E-03 Markov E=    -399.5314105     t=   508717.2
Qu     125420 E=     -396.2135589463 steps=  521 RMS= 0.96598E-03 Markov E=    -399.5314105     t=   508719.1
Qu     125421 E=     -399.8497590189 steps=  926 RMS= 0.92577E-03 Markov E=    -399.5314105     t=   508723.3
Qu     125422 E=     -399.8496936090 steps=  347 RMS= 0.94063E-03 Markov E=    -399.8497590     t=   508724.3
WARNING - Quench  125423  did not converge
Qu     125423 E=  1455809.4590337140 steps=10000 RMS= 0.29190     Markov E=    -399.8496936     t=   508782.1
Qu     125424 E=     -399.8497262333 steps=  390 RMS= 0.88137E-03 Markov E=    -399.8496936     t=   508783.3
Qu     125425 E=     2981.7168541743 steps=  595 RMS= 0.81700E-03 Markov E=    -399.8497262     t=   508785.6
Qu     125426 E=     -399.8496529686 steps=  367 RMS= 0.89619E-03 Markov E=    -399.8497262     t=   508786.6
Qu     125427 E=     -399.8133068073 steps=  590 RMS= 0.93462E-03 Markov E=    -399.8496530     t=   508788.9
Qu     125428 E=     -396.9452031998 steps=  729 RMS= 0.99303E-03 Markov E=    -399.8133068     t=   508791.9
Qu     125429 E=     -397.2903560895 steps=  482 RMS= 0.90937E-03 Markov E=    -396.9452032     t=   508793.5
Qu     125430 E=     -395.5157195095 steps=  650 RMS= 0.80846E-03 Markov E=    -397.2903561     t=   508796.1
Qu     125431 E=     -395.5157195251 steps=  478 RMS= 0.93686E-03 Markov E=    -395.5157195     t=   508797.7
WARNING - Quench  125432  did not converge
Qu     125432 E=  1338205.9821854560 steps=10000 RMS= 0.42360     Markov E=    -395.5157195     t=   508853.0
Qu     125433 E=     -399.9764062014 steps=  688 RMS= 0.79335E-03 Markov E=    -395.5157195     t=   508855.8
Qu     125434 E=     -394.3146517934 steps=  694 RMS= 0.88367E-03 Markov E=    -399.9764062     t=   508858.6
Qu     125435 E=     -399.7463238922 steps=  581 RMS= 0.88681E-03 Markov E=    -399.9764062     t=   508860.8
Qu     125436 E=     -382.4259715850 steps=  564 RMS= 0.91265E-03 Markov E=    -399.7463239     t=   508862.9
Qu     125437 E=     -399.7463296545 steps=  510 RMS= 0.96102E-03 Markov E=    -399.7463239     t=   508864.8
Qu     125438 E=     -399.7463257944 steps=  428 RMS= 0.81603E-03 Markov E=    -399.7463297     t=   508866.1
WARNING - Quench  125439  did not converge
Qu     125439 E=  1454356.5148083270 steps=10000 RMS= 0.29923E-01 Markov E=    -399.7463258     t=   508922.1
Qu     125440 E=     -399.7462840378 steps=  318 RMS= 0.86802E-03 Markov E=    -399.7463258     t=   508922.9
Qu     125441 E=     -399.7462951751 steps=  466 RMS= 0.99512E-03 Markov E=    -399.7462840     t=   508924.5
Qu     125442 E=     -399.7541018788 steps=  696 RMS= 0.75470E-03 Markov E=    -399.7462952     t=   508927.2
Qu     125443 E=     -399.9763814348 steps=  443 RMS= 0.96276E-03 Markov E=    -399.7541019     t=   508928.7
Qu     125444 E=     -395.4110654124 steps=  819 RMS= 0.93076E-03 Markov E=    -399.9763814     t=   508932.1
Qu     125445 E=     -399.9763984545 steps=  543 RMS= 0.93317E-03 Markov E=    -399.9763814     t=   508934.1
Qu     125446 E=     -391.8899617389 steps=  766 RMS= 0.78410E-03 Markov E=    -399.9763985     t=   508937.3
Qu     125447 E=     -400.3041114483 steps=  438 RMS= 0.97339E-03 Markov E=    -399.9763985     t=   508938.7
Qu     125448 E=     -400.3041216745 steps=  363 RMS= 0.65842E-03 Markov E=    -400.3041114     t=   508939.7
Qu     125449 E=     -395.0023034588 steps=  740 RMS= 0.97126E-03 Markov E=    -400.3041217     t=   508942.8
Qu     125450 E=     -386.4374778274 steps=  802 RMS= 0.87765E-03 Markov E=    -400.3041217     t=   508946.0
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     125451 E=     -400.4287591423 steps=  382 RMS= 0.73564E-03 Markov E=    -400.3041217     t=   508947.1
Qu     125452 E=     -389.6566203517 steps=  870 RMS= 0.81585E-03 Markov E=    -400.4287591     t=   508950.8
Qu     125453 E=     -392.3117441036 steps=  459 RMS= 0.96376E-03 Markov E=    -400.4287591     t=   508952.3
Qu     125454 E=     -386.6575423827 steps=  516 RMS= 0.90731E-03 Markov E=    -400.4287591     t=   508954.2
Qu     125455 E=     -385.7490279610 steps=  636 RMS= 0.86008E-03 Markov E=    -400.4287591     t=   508956.6
WARNING - Quench  125456  did not converge
Qu     125456 E=  1671657.4256316150 steps=10000 RMS= 0.38411     Markov E=    -400.4287591     t=   509011.3
Qu     125457 E=     -389.5912910809 steps=  806 RMS= 0.83005E-03 Markov E=    -400.4287591     t=   509014.8
WARNING - Quench  125458  did not converge
Qu     125458 E=  1458090.8176224870 steps=10000 RMS= 0.41095E-01 Markov E=    -400.4287591     t=   509070.1
Qu     125459 E=     -400.4287550897 steps=  404 RMS= 0.91942E-03 Markov E=    -400.4287591     t=   509071.3
Qu     125460 E=     -400.4287316916 steps=  302 RMS= 0.98892E-03 Markov E=    -400.4287551     t=   509072.2
Qu     125461 E=     -391.6542124749 steps=  601 RMS= 0.93221E-03 Markov E=    -400.4287317     t=   509074.4
Qu     125462 E=     -385.9005962339 steps=  735 RMS= 0.96784E-03 Markov E=    -400.4287317     t=   509077.4
Qu     125463 E=     -398.0513598918 steps=  676 RMS= 0.99308E-03 Markov E=    -400.4287317     t=   509080.1
Qu     125464 E=     -401.4730227262 steps=  471 RMS= 0.80778E-03 Markov E=    -400.4287317     t=   509081.7
Qu     125465 E=     -370.8448918930 steps=  855 RMS= 0.82144E-03 Markov E=    -401.4730227     t=   509085.4
Qu     125466 E=     -399.5574712593 steps=  443 RMS= 0.90887E-03 Markov E=    -401.4730227     t=   509086.9
Qu     125467 E=     -389.4468767447 steps=  754 RMS= 0.83693E-03 Markov E=    -401.4730227     t=   509090.0
Qu     125468 E=     -401.4730379870 steps=  421 RMS= 0.95679E-03 Markov E=    -401.4730227     t=   509091.3
Qu     125469 E=     -401.4730269358 steps=  443 RMS= 0.91789E-03 Markov E=    -401.4730380     t=   509092.8
Qu     125470 E=     -401.2091175246 steps=  689 RMS= 0.89027E-03 Markov E=    -401.4730269     t=   509095.6
Qu     125471 E=     -401.0233039186 steps=  473 RMS= 0.94767E-03 Markov E=    -401.2091175     t=   509097.1
Qu     125472 E=     -401.0223453467 steps=  474 RMS= 0.91821E-03 Markov E=    -401.0233039     t=   509098.7
Qu     125473 E=     -399.2985131294 steps=  477 RMS= 0.79939E-03 Markov E=    -401.0223453     t=   509100.4
WARNING - Quench  125474  did not converge
Qu     125474 E=  1256594.9633316160 steps=10000 RMS= 0.43476     Markov E=    -401.0223453     t=   509157.1
Qu     125475 E=     3275.9377350549 steps=  747 RMS= 0.99635E-03 Markov E=    -401.0223453     t=   509160.2
Qu     125476 E=     -401.0223098314 steps=  397 RMS= 0.81197E-03 Markov E=    -401.0223453     t=   509161.4
Qu     125477 E=     -401.0223304173 steps=  431 RMS= 0.92405E-03 Markov E=    -401.0223098     t=   509162.8
Qu     125478 E=     -400.9631700291 steps= 1035 RMS= 0.74370E-03 Markov E=    -401.0223304     t=   509167.6
Qu     125479 E=     -401.2091516991 steps=  542 RMS= 0.81277E-03 Markov E=    -400.9631700     t=   509169.6
Qu     125480 E=     3273.6113503686 steps=  792 RMS= 0.90766E-03 Markov E=    -401.2091517     t=   509172.9
Qu     125481 E=     -401.2091534469 steps=  524 RMS= 0.71240E-03 Markov E=    -401.2091517     t=   509174.8
WARNING - Quench  125482  did not converge
Qu     125482 E=  5097804.8838052180 steps=10000 RMS=  6.9545     Markov E=    -401.2091534     t=   509229.7
Qu     125483 E=     -391.6776689800 steps=  416 RMS= 0.97905E-03 Markov E=    -401.2091534     t=   509231.0
Qu     125484 E=     -395.2175639820 steps=  747 RMS= 0.94156E-03 Markov E=    -401.2091534     t=   509234.1
Qu     125485 E=     -401.4730390547 steps=  742 RMS= 0.78042E-03 Markov E=    -401.2091534     t=   509237.2
Qu     125486 E=     -393.1683032866 steps=  777 RMS= 0.99954E-03 Markov E=    -401.4730391     t=   509240.4
WARNING - Quench  125487  did not converge
Qu     125487 E=   577332.3321015685 steps=10000 RMS= 0.43330     Markov E=    -401.4730391     t=   509295.9
Qu     125488 E=     -395.0738428795 steps=  559 RMS= 0.98746E-03 Markov E=    -401.4730391     t=   509297.9
Qu     125489 E=     -386.4762796975 steps=  942 RMS= 0.79575E-03 Markov E=    -401.4730391     t=   509302.0
Qu     125490 E=   147207.5201270837 steps= 3734 RMS= 0.95803E-03 Markov E=    -401.4730391     t=   509322.0
Qu     125491 E=     -395.6830207707 steps=  806 RMS= 0.89520E-03 Markov E=    -401.4730391     t=   509325.4
WARNING - Quench  125492  did not converge
Qu     125492 E=  1442184.9066839850 steps=10000 RMS= 0.65935     Markov E=    -401.4730391     t=   509380.5
Qu     125493 E=     -389.7172448171 steps=  875 RMS= 0.85707E-03 Markov E=    -401.4730391     t=   509384.3
Qu     125494 E=     -401.4730360347 steps=  438 RMS= 0.84392E-03 Markov E=    -401.4730391     t=   509385.7
Qu     125495 E=     -392.6314334666 steps=  818 RMS= 0.86606E-03 Markov E=    -401.4730360     t=   509389.0
Qu     125496 E=     -394.2046023008 steps=  466 RMS= 0.96707E-03 Markov E=    -401.4730360     t=   509390.6
Qu     125497 E=   404887.1382383629 steps= 7069 RMS= 0.92706E-03 Markov E=    -401.4730360     t=   509429.6
Qu     125498 E=     -401.4730311679 steps=  451 RMS= 0.88767E-03 Markov E=    -401.4730360     t=   509431.1
Qu     125499 E=     -399.1005106768 steps=  957 RMS= 0.73364E-03 Markov E=    -401.4730312     t=   509435.3
Qu     125500 E=     -399.0909925345 steps=  943 RMS= 0.95244E-03 Markov E=    -401.4730312     t=   509439.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     125501 E=     3261.4194995561 steps= 1071 RMS= 0.96627E-03 Markov E=    -401.4730312     t=   509444.5
Qu     125502 E=     -390.4995934430 steps=  624 RMS= 0.82502E-03 Markov E=    -401.4730312     t=   509446.9
Qu     125503 E=     -400.1650916337 steps=  817 RMS= 0.67962E-03 Markov E=    -401.4730312     t=   509450.4
Qu     125504 E=     -395.4527845402 steps=  857 RMS= 0.83732E-03 Markov E=    -401.4730312     t=   509453.9
Qu     125505 E=     -401.4563123175 steps=  616 RMS= 0.94039E-03 Markov E=    -401.4730312     t=   509456.3
Qu     125506 E=     -399.5575125063 steps=  377 RMS= 0.97124E-03 Markov E=    -401.4563123     t=   509457.4
Qu     125507 E=     -393.9107148458 steps=  498 RMS= 0.76738E-03 Markov E=    -401.4563123     t=   509459.1
WARNING - Quench  125508  did not converge
Qu     125508 E=   940241.8140375635 steps=10000 RMS=  5.1601     Markov E=    -401.4563123     t=   509514.7
Qu     125509 E=     -399.0893546472 steps=  843 RMS= 0.81630E-03 Markov E=    -401.4563123     t=   509518.4
Qu     125510 E=     -390.5420727371 steps=  856 RMS= 0.79478E-03 Markov E=    -401.4563123     t=   509522.1
Qu     125511 E=     -376.4411380921 steps=  599 RMS= 0.93946E-03 Markov E=    -401.4563123     t=   509524.4
Qu     125512 E=     -388.7450379520 steps=  959 RMS= 0.90305E-03 Markov E=    -401.4563123     t=   509528.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125513  did not converge
Qu     125513 E=     -392.2591926443 steps=  988 RMS= 0.32654E-01 Markov E=    -401.4563123     t=   509533.0
WARNING - Quench  125514  did not converge
Qu     125514 E=  1792116.0006665140 steps=10000 RMS=  18.142     Markov E=    -401.4563123     t=   509587.8
Qu     125515 E=     -390.5887672831 steps=  744 RMS= 0.85158E-03 Markov E=    -401.4563123     t=   509591.0
Qu     125516 E=     -401.4730176477 steps=  357 RMS= 0.93890E-03 Markov E=    -401.4563123     t=   509592.1
Qu     125517 E=     -388.5242446731 steps=  652 RMS= 0.92412E-03 Markov E=    -401.4730176     t=   509594.6
Qu     125518 E=     -394.0990317461 steps=  743 RMS= 0.88425E-03 Markov E=    -401.4730176     t=   509597.7
Qu     125519 E=     -383.5755678962 steps= 1137 RMS= 0.95010E-03 Markov E=    -401.4730176     t=   509602.8
Qu     125520 E=     -401.4730280092 steps=  415 RMS= 0.85461E-03 Markov E=    -401.4730176     t=   509604.1
Qu     125521 E=     -398.7262548258 steps=  542 RMS= 0.95178E-03 Markov E=    -401.4730280     t=   509606.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125522  did not converge
Qu     125522 E=   416008.3784958386 steps= 4812 RMS= 0.35806E-01 Markov E=    -401.4730280     t=   509632.8
Qu     125523 E=     -398.9569944967 steps=  783 RMS= 0.70913E-03 Markov E=    -401.4730280     t=   509636.1
Qu     125524 E=     -399.9296553608 steps=  723 RMS= 0.82456E-03 Markov E=    -401.4730280     t=   509639.0
Qu     125525 E=     -398.2367057975 steps=  582 RMS= 0.92679E-03 Markov E=    -401.4730280     t=   509641.2
Qu     125526 E=     -385.0460696249 steps=  508 RMS= 0.80837E-03 Markov E=    -401.4730280     t=   509642.9
Qu     125527 E=     -401.4730072801 steps=  400 RMS= 0.91406E-03 Markov E=    -401.4730280     t=   509644.2
Qu     125528 E=     -400.9633540741 steps=  764 RMS= 0.47202E-03 Markov E=    -401.4730073     t=   509647.3
Qu     125529 E=     -401.4231814079 steps=  446 RMS= 0.91792E-03 Markov E=    -401.4730073     t=   509648.8
Qu     125530 E=     -401.4231541326 steps=  509 RMS= 0.98445E-03 Markov E=    -401.4231814     t=   509650.6
Qu     125531 E=     -395.9603130648 steps=  687 RMS= 0.85771E-03 Markov E=    -401.4231541     t=   509653.3
Qu     125532 E=     -394.5968263969 steps=  869 RMS= 0.85363E-03 Markov E=    -401.4231541     t=   509656.9
Qu     125533 E=     -401.8727223191 steps=  807 RMS= 0.77071E-03 Markov E=    -401.4231541     t=   509660.2
Qu     125534 E=     -394.6239404133 steps=  886 RMS= 0.79561E-03 Markov E=    -401.8727223     t=   509663.8
WARNING - Quench  125535  did not converge
Qu     125535 E=  1442184.1946014610 steps=10000 RMS= 0.34276     Markov E=    -401.8727223     t=   509717.5
Qu     125536 E=     -393.4957772571 steps= 1574 RMS= 0.94626E-03 Markov E=    -401.8727223     t=   509724.5
Qu     125537 E=     -393.6669224361 steps=  726 RMS= 0.57252E-03 Markov E=    -401.8727223     t=   509727.3
Qu     125538 E=     -397.9577442192 steps=  804 RMS= 0.78241E-03 Markov E=    -401.8727223     t=   509730.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125539  did not converge
Qu     125539 E=     -394.0705566249 steps=  994 RMS= 0.64622E-02 Markov E=    -401.8727223     t=   509734.9
Qu     125540 E=     -393.2999122007 steps=  769 RMS= 0.92725E-03 Markov E=    -401.8727223     t=   509737.9
Qu     125541 E=     -393.5724744864 steps=  699 RMS= 0.74431E-03 Markov E=    -401.8727223     t=   509740.7
Qu     125542 E=     -397.2697873746 steps=  693 RMS= 0.70207E-03 Markov E=    -401.8727223     t=   509743.4
Qu     125543 E=     -397.3601521982 steps=  700 RMS= 0.89683E-03 Markov E=    -401.8727223     t=   509746.1
Qu     125544 E=     -396.1961716912 steps= 1052 RMS= 0.92791E-03 Markov E=    -401.8727223     t=   509750.8
Qu     125545 E=     2079.4071755083 steps=  556 RMS= 0.78228E-03 Markov E=    -401.8727223     t=   509752.8
Qu     125546 E=     -384.9910883217 steps=  609 RMS= 0.90132E-03 Markov E=    -401.8727223     t=   509755.1
Qu     125547 E=     -393.3220353596 steps=  667 RMS= 0.93696E-03 Markov E=    -401.8727223     t=   509757.7
Qu     125548 E=     -401.7880634222 steps=  590 RMS= 0.80553E-03 Markov E=    -401.8727223     t=   509759.8
Qu     125549 E=     -394.5182003782 steps= 1145 RMS= 0.92593E-03 Markov E=    -401.7880634     t=   509764.8
Qu     125550 E=     -395.6640299148 steps=  824 RMS= 0.99593E-03 Markov E=    -401.7880634     t=   509768.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     125551 E=     -393.0497424290 steps=  667 RMS= 0.80711E-03 Markov E=    -401.7880634     t=   509770.8
Qu     125552 E=     -395.1917702826 steps= 1168 RMS= 0.88069E-03 Markov E=    -401.7880634     t=   509775.9
Qu     125553 E=     -386.7698690954 steps=  656 RMS= 0.99516E-03 Markov E=    -401.7880634     t=   509778.4
Qu     125554 E=     -401.8727255199 steps=  557 RMS= 0.63183E-03 Markov E=    -401.7880634     t=   509780.4
Qu     125555 E=     -393.6443675673 steps=  564 RMS= 0.80219E-03 Markov E=    -401.8727255     t=   509782.4
Qu     125556 E=     -401.8726903585 steps=  569 RMS= 0.83131E-03 Markov E=    -401.8727255     t=   509784.5
Qu     125557 E=     -400.3361643879 steps=  638 RMS= 0.86038E-03 Markov E=    -401.8726904     t=   509786.9
Qu     125558 E=     -401.8727274288 steps=  511 RMS= 0.72773E-03 Markov E=    -401.8726904     t=   509788.7
Qu     125559 E=     -383.9739762689 steps=  965 RMS= 0.71820E-03 Markov E=    -401.8727274     t=   509792.6
Qu     125560 E=     -393.9647068051 steps=  617 RMS= 0.93402E-03 Markov E=    -401.8727274     t=   509795.0
Qu     125561 E=     -391.1251225803 steps=  609 RMS= 0.85127E-03 Markov E=    -401.8727274     t=   509797.3
Qu     125562 E=     -389.9336242796 steps=  836 RMS= 0.97055E-03 Markov E=    -401.8727274     t=   509800.8
Qu     125563 E=     -401.8727270019 steps=  476 RMS= 0.64421E-03 Markov E=    -401.8727274     t=   509802.4
Qu     125564 E=     -384.2890074637 steps= 1157 RMS= 0.97165E-03 Markov E=    -401.8727270     t=   509807.2
Qu     125565 E=     -401.8727244054 steps=  472 RMS= 0.73325E-03 Markov E=    -401.8727270     t=   509808.8
Qu     125566 E=     -401.0787233459 steps=  800 RMS= 0.99140E-03 Markov E=    -401.8727244     t=   509812.1
Qu     125567 E=     -392.6724406999 steps=  469 RMS= 0.88721E-03 Markov E=    -401.0787233     t=   509813.6
Qu     125568 E=     -392.6724116587 steps=  627 RMS= 0.65355E-03 Markov E=    -401.0787233     t=   509816.0
Qu     125569 E=     -384.1502617898 steps=  624 RMS= 0.93624E-03 Markov E=    -401.0787233     t=   509818.3
Qu     125570 E=     -401.0788785466 steps=  615 RMS= 0.79555E-03 Markov E=    -401.0787233     t=   509820.6
Qu     125571 E=     -398.9773122853 steps=  702 RMS= 0.58349E-03 Markov E=    -401.0788785     t=   509823.4
Qu     125572 E=     -401.0788578398 steps=  475 RMS= 0.85405E-03 Markov E=    -401.0788785     t=   509824.9
WARNING - Quench  125573  did not converge
Qu     125573 E=   941140.6143519154 steps=10000 RMS= 0.58809     Markov E=    -401.0788578     t=   509878.8
Qu     125574 E=     -393.2137508608 steps=  706 RMS= 0.86814E-03 Markov E=    -401.0788578     t=   509881.6
Qu     125575 E=     -393.2106814891 steps= 1196 RMS= 0.77350E-03 Markov E=    -401.0788578     t=   509886.7
Qu     125576 E=     -392.3741933683 steps=  744 RMS= 0.89909E-03 Markov E=    -401.0788578     t=   509889.7
Qu     125577 E=     -398.5013129103 steps=  695 RMS= 0.92504E-03 Markov E=    -401.0788578     t=   509892.5
Qu     125578 E=     -397.8288922087 steps=  633 RMS= 0.99604E-03 Markov E=    -401.0788578     t=   509894.9
Qu     125579 E=     -383.4576025619 steps=  880 RMS= 0.99253E-03 Markov E=    -401.0788578     t=   509898.3
Qu     125580 E=     -399.2908162234 steps=  693 RMS= 0.52568E-03 Markov E=    -401.0788578     t=   509900.9
Qu     125581 E=     -394.1029385888 steps=  562 RMS= 0.96257E-03 Markov E=    -401.0788578     t=   509903.0
Qu     125582 E=     -390.2560740080 steps=  903 RMS= 0.83990E-03 Markov E=    -401.0788578     t=   509906.9
Qu     125583 E=     -392.8067333214 steps=  830 RMS= 0.57204E-03 Markov E=    -401.0788578     t=   509910.2
Qu     125584 E=     -404.0563509416 steps=  807 RMS= 0.93999E-03 Markov E=    -401.0788578     t=   509913.6
Qu     125585 E=     -398.1735437343 steps=  807 RMS= 0.85489E-03 Markov E=    -404.0563509     t=   509916.9
Qu     125586 E=     -398.3195959772 steps=  687 RMS= 0.91192E-03 Markov E=    -404.0563509     t=   509919.5
Qu     125587 E=     -385.8595635624 steps=  928 RMS= 0.96037E-03 Markov E=    -404.0563509     t=   509923.3
Qu     125588 E=     -404.0563866111 steps=  657 RMS= 0.80060E-03 Markov E=    -404.0563509     t=   509925.9
Qu     125589 E=     3278.8504365789 steps=  858 RMS= 0.84893E-03 Markov E=    -404.0563866     t=   509929.4
Qu     125590 E=     -399.0022192654 steps=  602 RMS= 0.94710E-03 Markov E=    -404.0563866     t=   509931.7
Qu     125591 E=     -393.1868028757 steps=  922 RMS= 0.92012E-03 Markov E=    -404.0563866     t=   509935.5
Qu     125592 E=     -404.0563604404 steps=  507 RMS= 0.96781E-03 Markov E=    -404.0563866     t=   509937.3
Qu     125593 E=     -398.8935514783 steps=  549 RMS= 0.82236E-03 Markov E=    -404.0563604     t=   509939.2
Qu     125594 E=     -397.0095448200 steps=  479 RMS= 0.91641E-03 Markov E=    -404.0563604     t=   509940.8
Qu     125595 E=     -404.0563779916 steps=  410 RMS= 0.97588E-03 Markov E=    -404.0563604     t=   509942.1
Qu     125596 E=     -404.0563620109 steps=  736 RMS= 0.92138E-03 Markov E=    -404.0563780     t=   509945.1
Qu     125597 E=     -398.4432863970 steps=  789 RMS= 0.92144E-03 Markov E=    -404.0563620     t=   509948.3
Qu     125598 E=     -398.1739703217 steps=  866 RMS= 0.91355E-03 Markov E=    -404.0563620     t=   509952.0
Qu     125599 E=     -401.0788717314 steps=  657 RMS= 0.84320E-03 Markov E=    -404.0563620     t=   509954.5
Qu     125600 E=     -398.1609388571 steps=  815 RMS= 0.71019E-03 Markov E=    -404.0563620     t=   509957.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     125601 E=     -394.9706044961 steps= 1197 RMS= 0.84400E-03 Markov E=    -404.0563620     t=   509963.4
Qu     125602 E=     -391.5478513998 steps= 1225 RMS= 0.67693E-03 Markov E=    -404.0563620     t=   509968.7
Qu     125603 E=     2095.1562107697 steps=  523 RMS= 0.86696E-03 Markov E=    -404.0563620     t=   509970.6
Qu     125604 E=     -402.9093272743 steps=  619 RMS= 0.87949E-03 Markov E=    -404.0563620     t=   509973.0
Qu     125605 E=     -396.2559463644 steps=  941 RMS= 0.95775E-03 Markov E=    -402.9093273     t=   509976.9
Qu     125606 E=     -389.7764637620 steps= 1270 RMS= 0.99007E-03 Markov E=    -402.9093273     t=   509982.7
Qu     125607 E=     -390.8473000743 steps=  701 RMS= 0.85377E-03 Markov E=    -402.9093273     t=   509985.5
Qu     125608 E=     -402.3051934311 steps=  670 RMS= 0.82805E-03 Markov E=    -402.9093273     t=   509988.2
Qu     125609 E=     -397.6412489826 steps=  472 RMS= 0.99157E-03 Markov E=    -402.3051934     t=   509989.8
Qu     125610 E=     -400.8535691702 steps= 1088 RMS= 0.88953E-03 Markov E=    -402.3051934     t=   509994.6
Qu     125611 E=     -402.3052010086 steps=  494 RMS= 0.67120E-03 Markov E=    -402.3051934     t=   509996.3
Qu     125612 E=     -397.3076287005 steps=  641 RMS= 0.98229E-03 Markov E=    -402.3052010     t=   509998.8
Qu     125613 E=     -399.3851969555 steps=  520 RMS= 0.95481E-03 Markov E=    -402.3052010     t=   510000.6
Qu     125614 E=     -402.3051846500 steps=  572 RMS= 0.78400E-03 Markov E=    -402.3052010     t=   510002.7
Qu     125615 E=     -402.9094064426 steps=  975 RMS= 0.80696E-03 Markov E=    -402.3051847     t=   510007.0
Qu     125616 E=     -398.9772633398 steps=  751 RMS= 0.69591E-03 Markov E=    -402.9094064     t=   510010.1
Qu     125617 E=     -394.8123075744 steps=  705 RMS= 0.93887E-03 Markov E=    -402.9094064     t=   510012.9
Qu     125618 E=     -398.2305888314 steps=  775 RMS= 0.69066E-03 Markov E=    -402.9094064     t=   510016.1
Qu     125619 E=     -386.5855268071 steps=  977 RMS= 0.63263E-03 Markov E=    -402.9094064     t=   510020.1
Qu     125620 E=     -402.9093261009 steps=  380 RMS= 0.79344E-03 Markov E=    -402.9094064     t=   510021.2
Qu     125621 E=     -402.8796888663 steps=  723 RMS= 0.89142E-03 Markov E=    -402.9093261     t=   510024.1
Qu     125622 E=     -390.0348654459 steps=  783 RMS= 0.87987E-03 Markov E=    -402.8796889     t=   510027.2
Qu     125623 E=     -402.9093491436 steps=  519 RMS= 0.78432E-03 Markov E=    -402.8796889     t=   510029.0
Qu     125624 E=     -396.6911875414 steps=  707 RMS= 0.95814E-03 Markov E=    -402.9093491     t=   510031.8
Qu     125625 E=     -402.3109407719 steps=  758 RMS= 0.63493E-03 Markov E=    -402.9093491     t=   510034.9
Qu     125626 E=     -396.9844365855 steps=  655 RMS= 0.58556E-03 Markov E=    -402.3109408     t=   510037.3
Qu     125627 E=     -404.0564408669 steps=  726 RMS= 0.60493E-03 Markov E=    -402.3109408     t=   510040.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125628  did not converge
Qu     125628 E=   558035.3321984387 steps=  192 RMS=  198.56     Markov E=    -404.0564409     t=   510041.3
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     125629 E=     -395.9794404138 steps=  650 RMS= 0.87226E-03 Markov E=    -404.0564409     t=   510043.8
Qu     125630 E=     -399.6550615081 steps=  431 RMS= 0.89461E-03 Markov E=    -404.0564409     t=   510045.1
Qu     125631 E=     -392.4271418992 steps=  475 RMS= 0.62027E-03 Markov E=    -404.0564409     t=   510046.7
Qu     125632 E=     -388.0839232776 steps=  621 RMS= 0.67730E-03 Markov E=    -404.0564409     t=   510049.0
Qu     125633 E=     -401.0788722471 steps=  977 RMS= 0.71337E-03 Markov E=    -404.0564409     t=   510053.2
Qu     125634 E=     -404.0563378148 steps=  363 RMS= 0.90890E-03 Markov E=    -404.0564409     t=   510054.3
Qu     125635 E=     -401.0788662502 steps=  605 RMS= 0.86491E-03 Markov E=    -404.0563378     t=   510056.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125636  did not converge
Qu     125636 E=   612523.0136228797 steps= 6255 RMS= 0.29461E-01 Markov E=    -404.0563378     t=   510090.6
Qu     125637 E=   159543.6487695288 steps= 5956 RMS= 0.97495E-03 Markov E=    -404.0563378     t=   510122.8
Qu     125638 E=     -393.8153148489 steps= 1000 RMS= 0.47284E-03 Markov E=    -404.0563378     t=   510127.0
Qu     125639 E=     -404.0257046422 steps=  670 RMS= 0.70466E-03 Markov E=    -404.0563378     t=   510129.6
Qu     125640 E=     -390.8928581372 steps=  603 RMS= 0.96501E-03 Markov E=    -404.0257046     t=   510132.0
Qu     125641 E=     -402.9093208719 steps=  479 RMS= 0.93016E-03 Markov E=    -404.0257046     t=   510133.6
Qu     125642 E=     -401.0788737822 steps=  830 RMS= 0.94761E-03 Markov E=    -402.9093209     t=   510137.0
Qu     125643 E=     -392.2482278802 steps=  457 RMS= 0.99860E-03 Markov E=    -402.9093209     t=   510138.6
Qu     125644 E=     -402.9094020740 steps=  645 RMS= 0.90749E-03 Markov E=    -402.9093209     t=   510141.1
Qu     125645 E=     -386.7225521707 steps=  661 RMS= 0.92577E-03 Markov E=    -402.9094021     t=   510143.7
Qu     125646 E=     -396.7739873115 steps=  596 RMS= 0.90494E-03 Markov E=    -402.9094021     t=   510145.9
Qu     125647 E=     -391.5842386631 steps=  726 RMS= 0.70555E-03 Markov E=    -402.9094021     t=   510148.8
Qu     125648 E=     -404.0514257796 steps=  768 RMS= 0.77813E-03 Markov E=    -402.9094021     t=   510152.0
Qu     125649 E=     -397.7663567488 steps=  825 RMS= 0.97754E-03 Markov E=    -404.0514258     t=   510155.4
Qu     125650 E=     -375.7602011632 steps=  960 RMS= 0.99119E-03 Markov E=    -404.0514258     t=   510159.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     125651 E=     -404.0563363747 steps=  382 RMS= 0.95189E-03 Markov E=    -404.0514258     t=   510160.8
Qu     125652 E=     -404.1266311114 steps=  821 RMS= 0.73227E-03 Markov E=    -404.0563364     t=   510164.2
Qu     125653 E=     -402.9093349713 steps=  471 RMS= 0.96011E-03 Markov E=    -404.1266311     t=   510165.8
Qu     125654 E=     -402.9092872994 steps=  325 RMS= 0.75706E-03 Markov E=    -402.9093350     t=   510166.7
Qu     125655 E=     -396.6408455854 steps=  687 RMS= 0.81480E-03 Markov E=    -402.9092873     t=   510169.4
Qu     125656 E=     -398.9773075145 steps=  621 RMS= 0.78628E-03 Markov E=    -402.9092873     t=   510171.8
Qu     125657 E=     -392.7796471412 steps=  830 RMS= 0.90168E-03 Markov E=    -402.9092873     t=   510175.3
Qu     125658 E=     -402.9093325441 steps=  374 RMS= 0.86910E-03 Markov E=    -402.9092873     t=   510176.4
Qu     125659 E=     -399.1330464058 steps=  653 RMS= 0.77063E-03 Markov E=    -402.9093325     t=   510178.9
Qu     125660 E=     -402.9093390550 steps=  477 RMS= 0.89370E-03 Markov E=    -402.9093325     t=   510180.5
Qu     125661 E=     -402.9093399608 steps=  470 RMS= 0.71571E-03 Markov E=    -402.9093391     t=   510182.1
Qu     125662 E=     -404.0563779379 steps=  463 RMS= 0.92957E-03 Markov E=    -402.9093400     t=   510183.6
Qu     125663 E=     -404.0563491727 steps=  353 RMS= 0.90998E-03 Markov E=    -404.0563779     t=   510184.7
Qu     125664 E=     -404.0563822197 steps=  454 RMS= 0.78693E-03 Markov E=    -404.0563492     t=   510186.1
Qu     125665 E=     -396.6259790651 steps=  858 RMS= 0.73201E-03 Markov E=    -404.0563822     t=   510189.8
Qu     125666 E=     -396.6411435381 steps=  810 RMS= 0.86839E-03 Markov E=    -404.0563822     t=   510193.1
Qu     125667 E=     -402.9522397491 steps=  434 RMS= 0.70266E-03 Markov E=    -404.0563822     t=   510194.5
Qu     125668 E=     -402.3051705911 steps=  548 RMS= 0.92289E-03 Markov E=    -404.0563822     t=   510196.4
Qu     125669 E=     -404.0563788179 steps=  519 RMS= 0.97865E-03 Markov E=    -404.0563822     t=   510198.2
Qu     125670 E=     -404.0516560885 steps=  726 RMS= 0.92585E-03 Markov E=    -404.0563788     t=   510201.1
Qu     125671 E=     -378.0004305617 steps=  977 RMS= 0.98368E-03 Markov E=    -404.0516561     t=   510205.1
Qu     125672 E=     -397.5429446687 steps=  743 RMS= 0.91950E-03 Markov E=    -404.0516561     t=   510208.1
Qu     125673 E=     -404.0563362844 steps=  389 RMS= 0.98654E-03 Markov E=    -404.0516561     t=   510209.3
WARNING - Quench  125674  did not converge
Qu     125674 E=  1169392.7496613720 steps=10000 RMS=  4.9877     Markov E=    -404.0563363     t=   510262.7
Qu     125675 E=     -396.6488648261 steps=  578 RMS= 0.99176E-03 Markov E=    -404.0563363     t=   510264.8
Qu     125676 E=     -391.7054580730 steps=  971 RMS= 0.98657E-03 Markov E=    -404.0563363     t=   510269.0
Qu     125677 E=     -399.8734394157 steps=  712 RMS= 0.89157E-03 Markov E=    -404.0563363     t=   510271.9
Qu     125678 E=     -404.0563844158 steps=  443 RMS= 0.81818E-03 Markov E=    -404.0563363     t=   510273.3
Qu     125679 E=     -397.8033539151 steps=  782 RMS= 0.85111E-03 Markov E=    -404.0563844     t=   510276.5
Qu     125680 E=     -404.0563760076 steps=  413 RMS= 0.96251E-03 Markov E=    -404.0563844     t=   510277.8
WARNING - Quench  125681  did not converge
Qu     125681 E=  5097803.9018251500 steps=10000 RMS=  5.2738     Markov E=    -404.0563760     t=   510332.5
Qu     125682 E=     -374.3462870790 steps=  897 RMS= 0.95934E-03 Markov E=    -404.0563760     t=   510336.2
Qu     125683 E=   404884.2604689483 steps= 7583 RMS= 0.95588E-03 Markov E=    -404.0563760     t=   510377.7
Qu     125684 E=     -404.0563663428 steps=  588 RMS= 0.92155E-03 Markov E=    -404.0563760     t=   510380.0
Qu     125685 E=     -398.1609713918 steps=  789 RMS= 0.57475E-03 Markov E=    -404.0563663     t=   510383.3
Qu     125686 E=     -384.4675608089 steps=  575 RMS= 0.74136E-03 Markov E=    -404.0563663     t=   510385.5
Qu     125687 E=     -379.7413869653 steps=  700 RMS= 0.94540E-03 Markov E=    -404.0563663     t=   510388.4
Qu     125688 E=     -396.5333153395 steps=  741 RMS= 0.98178E-03 Markov E=    -404.0563663     t=   510391.5
Qu     125689 E=     -401.0788476372 steps=  812 RMS= 0.90139E-03 Markov E=    -404.0563663     t=   510395.0
Qu     125690 E=     -398.0291181257 steps=  725 RMS= 0.88645E-03 Markov E=    -401.0788476     t=   510398.0
Qu     125691 E=     -401.0787057348 steps=  451 RMS= 0.99842E-03 Markov E=    -401.0788476     t=   510399.4
Qu     125692 E=     -398.1735203462 steps=  817 RMS= 0.84228E-03 Markov E=    -401.0787057     t=   510402.9
Qu     125693 E=     -389.7438032055 steps=  498 RMS= 0.95623E-03 Markov E=    -401.0787057     t=   510404.6
Qu     125694 E=     -401.0788645416 steps=  467 RMS= 0.79946E-03 Markov E=    -401.0787057     t=   510406.1
Qu     125695 E=     -401.0788279711 steps=  464 RMS= 0.96572E-03 Markov E=    -401.0788645     t=   510407.7
Qu     125696 E=     -401.0787159600 steps=  532 RMS= 0.90638E-03 Markov E=    -401.0788280     t=   510409.5
Qu     125697 E=     -401.0788610546 steps=  427 RMS= 0.68410E-03 Markov E=    -401.0787160     t=   510410.8
Qu     125698 E=     -401.0788295081 steps=  423 RMS= 0.95598E-03 Markov E=    -401.0788611     t=   510412.2
Qu     125699 E=     -401.0788322064 steps=  484 RMS= 0.96327E-03 Markov E=    -401.0788295     t=   510413.8
Qu     125700 E=     -401.0788605985 steps=  482 RMS= 0.67043E-03 Markov E=    -401.0788322     t=   510415.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     125701 E=     -396.8338312168 steps=  571 RMS= 0.92089E-03 Markov E=    -401.0788606     t=   510417.6
Qu     125702 E=     -401.0788663911 steps=  502 RMS= 0.82537E-03 Markov E=    -401.0788606     t=   510419.3
Qu     125703 E=     -401.0788693573 steps=  707 RMS= 0.62321E-03 Markov E=    -401.0788664     t=   510422.1
Qu     125704 E=     -397.9560713741 steps=  608 RMS= 0.99631E-03 Markov E=    -401.0788694     t=   510424.4
Qu     125705 E=     -389.6150252174 steps=  520 RMS= 0.83511E-03 Markov E=    -401.0788694     t=   510426.3
Qu     125706 E=     -399.2625124421 steps=  651 RMS= 0.96637E-03 Markov E=    -401.0788694     t=   510428.8
Qu     125707 E=     -391.1785011987 steps=  778 RMS= 0.63319E-03 Markov E=    -401.0788694     t=   510432.0
Qu     125708 E=     -401.0788713801 steps=  445 RMS= 0.98818E-03 Markov E=    -401.0788694     t=   510433.4
Qu     125709 E=     -389.7672982289 steps=  776 RMS= 0.87486E-03 Markov E=    -401.0788714     t=   510436.4
Qu     125710 E=     -380.4652053887 steps= 1209 RMS= 0.97857E-03 Markov E=    -401.0788714     t=   510441.6
Qu     125711 E=     -392.9537093950 steps=  710 RMS= 0.86888E-03 Markov E=    -401.0788714     t=   510444.5
Qu     125712 E=   405314.7567700419 steps= 9936 RMS= 0.98748E-03 Markov E=    -401.0788714     t=   510499.2
WARNING - Quench  125713  did not converge
Qu     125713 E=  5097804.9999868460 steps=10000 RMS=  22.381     Markov E=    -401.0788714     t=   510553.9
Qu     125714 E=     -401.0788380174 steps=  471 RMS= 0.99530E-03 Markov E=    -401.0788714     t=   510555.4
Qu     125715 E=     -397.9560877883 steps=  589 RMS= 0.69509E-03 Markov E=    -401.0788380     t=   510557.6
Qu     125716 E=     -401.0788760721 steps=  446 RMS= 0.49545E-03 Markov E=    -401.0788380     t=   510559.0
Qu     125717 E=     -397.7344395388 steps=  444 RMS= 0.87618E-03 Markov E=    -401.0788761     t=   510560.4
Qu     125718 E=     -401.0786495186 steps=  363 RMS= 0.76553E-03 Markov E=    -401.0788761     t=   510561.5
Qu     125719 E=     -401.0789356966 steps=  683 RMS= 0.91729E-03 Markov E=    -401.0786495     t=   510564.1
Qu     125720 E=     -400.6944137975 steps=  771 RMS= 0.92907E-03 Markov E=    -401.0789357     t=   510567.4
Qu     125721 E=     -397.3930501122 steps=  644 RMS= 0.93904E-03 Markov E=    -400.6944138     t=   510570.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125722  did not converge
Qu     125722 E=   405903.8223637447 steps= 8548 RMS= 0.52279E-02 Markov E=    -400.6944138     t=   510617.0
Qu     125723 E=     -400.6944085190 steps=  462 RMS= 0.94128E-03 Markov E=    -400.6944138     t=   510618.6
Qu     125724 E=     -396.9633629412 steps=  502 RMS= 0.88939E-03 Markov E=    -400.6944085     t=   510620.3
Qu     125725 E=     -400.6567886941 steps=  449 RMS= 0.93172E-03 Markov E=    -400.6944085     t=   510621.8
Qu     125726 E=     -395.6289370754 steps= 1060 RMS= 0.75264E-03 Markov E=    -400.6567887     t=   510626.6
Qu     125727 E=     -400.6944417282 steps=  590 RMS= 0.82005E-03 Markov E=    -400.6567887     t=   510628.9
Qu     125728 E=     -400.6944277869 steps=  659 RMS= 0.94751E-03 Markov E=    -400.6944417     t=   510631.6
Qu     125729 E=     -399.8980735842 steps=  720 RMS= 0.78905E-03 Markov E=    -400.6944278     t=   510634.6
Qu     125730 E=     -400.0140122750 steps=  448 RMS= 0.74386E-03 Markov E=    -399.8980736     t=   510636.0
Qu     125731 E=     -400.0140224194 steps=  488 RMS= 0.91748E-03 Markov E=    -400.0140123     t=   510637.7
Qu     125732 E=     -397.8684763396 steps=  641 RMS= 0.89512E-03 Markov E=    -400.0140224     t=   510640.3
Qu     125733 E=     -399.7616583148 steps=  613 RMS= 0.90817E-03 Markov E=    -400.0140224     t=   510642.7
Qu     125734 E=     -392.9308681154 steps=  547 RMS= 0.68243E-03 Markov E=    -399.7616583     t=   510644.7
Qu     125735 E=     -399.4491742192 steps=  771 RMS= 0.42082E-03 Markov E=    -399.7616583     t=   510648.0
Qu     125736 E=     -399.7615889358 steps=  340 RMS= 0.84008E-03 Markov E=    -399.7616583     t=   510648.9
Qu     125737 E=     -395.9630695450 steps=  580 RMS= 0.89732E-03 Markov E=    -399.7615889     t=   510651.1
Qu     125738 E=     -399.7616071653 steps=  316 RMS= 0.92823E-03 Markov E=    -399.7615889     t=   510652.0
Qu     125739 E=     -399.7616687797 steps=  692 RMS= 0.64022E-03 Markov E=    -399.7616072     t=   510654.8
Qu     125740 E=     -399.4491625258 steps=  821 RMS= 0.98349E-03 Markov E=    -399.7616688     t=   510658.3
Qu     125741 E=     -399.4370481381 steps=  670 RMS= 0.99267E-03 Markov E=    -399.7616688     t=   510661.0
Qu     125742 E=     -399.4491505161 steps=  668 RMS= 0.91857E-03 Markov E=    -399.4370481     t=   510663.7
Qu     125743 E=     -385.8069222392 steps=  876 RMS= 0.92591E-03 Markov E=    -399.4491505     t=   510667.3
Qu     125744 E=     -399.4491412760 steps=  468 RMS= 0.95172E-03 Markov E=    -399.4491505     t=   510668.8
Qu     125745 E=     2099.1475058227 steps=  671 RMS= 0.99320E-03 Markov E=    -399.4491413     t=   510671.5
Qu     125746 E=     -396.3023733781 steps=  718 RMS= 0.98494E-03 Markov E=    -399.4491413     t=   510674.4
Qu     125747 E=     -396.3026131194 steps=  498 RMS= 0.93704E-03 Markov E=    -396.3023734     t=   510676.1
Qu     125748 E=     -393.7150857156 steps=  759 RMS= 0.72585E-03 Markov E=    -396.3026131     t=   510679.3
Qu     125749 E=     -396.3067396656 steps=  541 RMS= 0.98919E-03 Markov E=    -393.7150857     t=   510681.3
Qu     125750 E=     -396.3095559011 steps=  584 RMS= 0.96905E-03 Markov E=    -396.3067397     t=   510683.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     125751 E=     -385.3343458107 steps=  701 RMS= 0.86027E-03 Markov E=    -396.3095559     t=   510686.3
Qu     125752 E=     3269.6708245839 steps=  777 RMS= 0.88562E-03 Markov E=    -396.3095559     t=   510689.6
Qu     125753 E=     -392.4246070125 steps=  809 RMS= 0.90536E-03 Markov E=    -396.3095559     t=   510693.1
Qu     125754 E=     -396.3067004409 steps=  626 RMS= 0.99904E-03 Markov E=    -396.3095559     t=   510695.5
Qu     125755 E=     -396.3067631768 steps=  797 RMS= 0.90179E-03 Markov E=    -396.3067004     t=   510698.9
Qu     125756 E=     -388.1232368066 steps=  743 RMS= 0.88744E-03 Markov E=    -396.3067632     t=   510701.8
Qu     125757 E=     -391.7892379248 steps=  487 RMS= 0.96817E-03 Markov E=    -396.3067632     t=   510703.5
Qu     125758 E=   161439.5894736474 steps= 4402 RMS= 0.56970E-03 Markov E=    -396.3067632     t=   510727.0
Qu     125759 E=     -396.3067853031 steps=  802 RMS= 0.84867E-03 Markov E=    -396.3067632     t=   510730.4
Qu     125760 E=     2977.8519813352 steps=  740 RMS= 0.96460E-03 Markov E=    -396.3067853     t=   510733.4
Qu     125761 E=     3274.6741711928 steps=  915 RMS= 0.47070E-03 Markov E=    -396.3067853     t=   510737.3
Qu     125762 E=     -396.2055708459 steps=  510 RMS= 0.92783E-03 Markov E=    -396.3067853     t=   510739.1
Qu     125763 E=     -396.2821443707 steps=  637 RMS= 0.91442E-03 Markov E=    -396.2055708     t=   510741.6
WARNING - Quench  125764  did not converge
Qu     125764 E=  1854201.5126789220 steps=10000 RMS= 0.75646     Markov E=    -396.2821444     t=   510797.3
Qu     125765 E=     3293.2293301944 steps=  852 RMS= 0.87076E-03 Markov E=    -396.2821444     t=   510801.0
Qu     125766 E=     -397.4785464267 steps=  629 RMS= 0.97941E-03 Markov E=    -396.2821444     t=   510803.4
Qu     125767 E=     -392.6519028345 steps=  621 RMS= 0.94184E-03 Markov E=    -397.4785464     t=   510805.8
Qu     125768 E=     -399.6619483606 steps=  564 RMS= 0.94203E-03 Markov E=    -397.4785464     t=   510807.9
Qu     125769 E=     -396.0357109847 steps=  749 RMS= 0.75047E-03 Markov E=    -399.6619484     t=   510811.0
Qu     125770 E=     -389.3168675995 steps=  884 RMS= 0.92400E-03 Markov E=    -399.6619484     t=   510814.7
Qu     125771 E=     -399.6619497714 steps=  480 RMS= 0.84542E-03 Markov E=    -399.6619484     t=   510816.3
Qu     125772 E=     -399.6619457259 steps=  421 RMS= 0.72504E-03 Markov E=    -399.6619498     t=   510817.6
Qu     125773 E=     -399.6619820232 steps=  534 RMS= 0.78978E-03 Markov E=    -399.6619457     t=   510819.6
Qu     125774 E=     -397.4798453498 steps=  604 RMS= 0.96380E-03 Markov E=    -399.6619820     t=   510821.8
Qu     125775 E=     -397.4785457830 steps=  465 RMS= 0.72645E-03 Markov E=    -397.4798453     t=   510823.3
Qu     125776 E=     -394.4587676548 steps=  582 RMS= 0.96724E-03 Markov E=    -397.4785458     t=   510825.5
Qu     125777 E=     -390.8822591576 steps=  623 RMS= 0.96024E-03 Markov E=    -394.4587677     t=   510827.8
Qu     125778 E=     -384.7250156950 steps=  805 RMS= 0.95808E-03 Markov E=    -394.4587677     t=   510831.0
Qu     125779 E=     -394.4587618352 steps=  526 RMS= 0.84757E-03 Markov E=    -394.4587677     t=   510832.8
WARNING - Quench  125780  did not converge
Qu     125780 E=  2579507.6264486500 steps=10000 RMS= 0.80021     Markov E=    -394.4587618     t=   510887.8
Qu     125781 E=     -389.9079579028 steps=  738 RMS= 0.93727E-03 Markov E=    -394.4587618     t=   510890.9
Qu     125782 E=     -394.0339978648 steps=  514 RMS= 0.87382E-03 Markov E=    -394.4587618     t=   510892.7
Qu     125783 E=     2978.9028814110 steps=  681 RMS= 0.96496E-03 Markov E=    -394.4587618     t=   510895.4
Qu     125784 E=     -396.0533992098 steps=  629 RMS= 0.80850E-03 Markov E=    -394.4587618     t=   510897.8
Qu     125785 E=     -389.1446980572 steps=  921 RMS= 0.96748E-03 Markov E=    -396.0533992     t=   510901.8
Qu     125786 E=     -397.1547925618 steps=  841 RMS= 0.65192E-03 Markov E=    -396.0533992     t=   510905.2
Qu     125787 E=     -384.1896722401 steps=  735 RMS= 0.95566E-03 Markov E=    -397.1547926     t=   510908.2
Qu     125788 E=     -397.4785387971 steps=  463 RMS= 0.80487E-03 Markov E=    -397.1547926     t=   510909.8
Qu     125789 E=     -396.0370622978 steps=  595 RMS= 0.82192E-03 Markov E=    -397.4785388     t=   510912.0
Qu     125790 E=     -382.1972998374 steps=  927 RMS= 0.78608E-03 Markov E=    -397.4785388     t=   510916.0
Qu     125791 E=     -387.8445991564 steps=  747 RMS= 0.78115E-03 Markov E=    -397.4785388     t=   510919.1
Qu     125792 E=     -380.2351256680 steps= 1083 RMS= 0.92602E-03 Markov E=    -397.4785388     t=   510923.7
Qu     125793 E=     -393.4268613026 steps=  534 RMS= 0.81268E-03 Markov E=    -397.4785388     t=   510925.6
Qu     125794 E=     -399.6619761156 steps=  471 RMS= 0.96702E-03 Markov E=    -397.4785388     t=   510927.2
Qu     125795 E=     -393.3787691554 steps=  739 RMS= 0.79699E-03 Markov E=    -399.6619761     t=   510930.3
Qu     125796 E=     -395.3843848154 steps=  854 RMS= 0.65620E-03 Markov E=    -399.6619761     t=   510934.0
Qu     125797 E=     -399.6619355388 steps=  663 RMS= 0.88558E-03 Markov E=    -399.6619761     t=   510936.6
Qu     125798 E=     -399.6619799474 steps=  524 RMS= 0.74271E-03 Markov E=    -399.6619355     t=   510938.5
Qu     125799 E=     -391.1995651257 steps=  530 RMS= 0.88758E-03 Markov E=    -399.6619799     t=   510940.4
Qu     125800 E=     -399.6619402669 steps=  490 RMS= 0.69821E-03 Markov E=    -399.6619799     t=   510942.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     125801 E=     -383.6506465382 steps=  853 RMS= 0.82146E-03 Markov E=    -399.6619403     t=   510945.8
Qu     125802 E=     -399.6618986924 steps=  461 RMS= 0.84827E-03 Markov E=    -399.6619403     t=   510947.3
Qu     125803 E=     -397.4789740195 steps=  801 RMS= 0.97551E-03 Markov E=    -399.6618987     t=   510950.7
Qu     125804 E=     -395.4022982182 steps=  770 RMS= 0.86191E-03 Markov E=    -397.4789740     t=   510953.8
Qu     125805 E=     -394.8232554347 steps=  517 RMS= 0.84746E-03 Markov E=    -397.4789740     t=   510955.6
Qu     125806 E=     -388.8803677110 steps=  942 RMS= 0.66025E-03 Markov E=    -397.4789740     t=   510959.6
Qu     125807 E=     -391.8678108795 steps= 1150 RMS= 0.76975E-03 Markov E=    -397.4789740     t=   510964.7
Qu     125808 E=     -399.1139652390 steps=  790 RMS= 0.89652E-03 Markov E=    -397.4789740     t=   510968.1
Qu     125809 E=     -398.9010518401 steps=  736 RMS= 0.98804E-03 Markov E=    -399.1139652     t=   510971.1
Qu     125810 E=     -399.5391919234 steps=  767 RMS= 0.86077E-03 Markov E=    -398.9010518     t=   510974.3
WARNING - Quench  125811  did not converge
Qu     125811 E=  1548233.9856870290 steps=10000 RMS=  3.5584     Markov E=    -399.5391919     t=   511030.3
Qu     125812 E=     -386.9595416776 steps=  551 RMS= 0.91233E-03 Markov E=    -399.5391919     t=   511032.3
Qu     125813 E=     3278.0324085672 steps= 1037 RMS= 0.77060E-03 Markov E=    -399.5391919     t=   511037.0
Qu     125814 E=     -396.5158883517 steps=  637 RMS= 0.88479E-03 Markov E=    -399.5391919     t=   511039.5
Qu     125815 E=     -393.5757842887 steps=  578 RMS= 0.53496E-03 Markov E=    -399.5391919     t=   511041.6
Qu     125816 E=     -399.5315237823 steps=  462 RMS= 0.99690E-03 Markov E=    -399.5391919     t=   511043.2
Qu     125817 E=     -396.5158900140 steps=  695 RMS= 0.97661E-03 Markov E=    -399.5315238     t=   511046.0
Qu     125818 E=     -399.5315441873 steps=  833 RMS= 0.86416E-03 Markov E=    -399.5315238     t=   511049.6
Qu     125819 E=     -369.6287931277 steps=  941 RMS= 0.64139E-03 Markov E=    -399.5315442     t=   511053.6
Qu     125820 E=     -399.5314277230 steps=  419 RMS= 0.98039E-03 Markov E=    -399.5315442     t=   511054.9
Qu     125821 E=     -378.9740553540 steps=  980 RMS= 0.59988E-03 Markov E=    -399.5314277     t=   511059.1
Qu     125822 E=     -398.9507499841 steps=  439 RMS= 0.98351E-03 Markov E=    -399.5314277     t=   511060.5
Qu     125823 E=     -377.9496799314 steps=  539 RMS= 0.84175E-03 Markov E=    -398.9507500     t=   511062.4
Qu     125824 E=     -398.9507269174 steps=  459 RMS= 0.83494E-03 Markov E=    -398.9507500     t=   511064.0
Qu     125825 E=     -397.2622179558 steps=  644 RMS= 0.97600E-03 Markov E=    -398.9507269     t=   511066.5
Qu     125826 E=     -386.2822885768 steps=  755 RMS= 0.84634E-03 Markov E=    -398.9507269     t=   511069.6
Qu     125827 E=     -398.9507636790 steps=  744 RMS= 0.95089E-03 Markov E=    -398.9507269     t=   511072.6
Qu     125828 E=     -398.9507717557 steps=  657 RMS= 0.99667E-03 Markov E=    -398.9507637     t=   511075.2
Qu     125829 E=     -388.4139492776 steps=  572 RMS= 0.84256E-03 Markov E=    -398.9507718     t=   511077.3
Qu     125830 E=     -373.6271845967 steps=  724 RMS= 0.90535E-03 Markov E=    -398.9507718     t=   511080.0
Qu     125831 E=     -398.9507645097 steps=  506 RMS= 0.94957E-03 Markov E=    -398.9507718     t=   511081.7
Qu     125832 E=     -394.6689909202 steps=  788 RMS= 0.64818E-03 Markov E=    -398.9507645     t=   511085.0
Qu     125833 E=     -388.2215798094 steps=  783 RMS= 0.71856E-03 Markov E=    -398.9507645     t=   511088.3
Qu     125834 E=     -399.5315056835 steps=  486 RMS= 0.92581E-03 Markov E=    -398.9507645     t=   511090.0
Qu     125835 E=     -387.9308367198 steps=  669 RMS= 0.89349E-03 Markov E=    -399.5315057     t=   511092.6
Qu     125836 E=     -398.2677067260 steps=  474 RMS= 0.61149E-03 Markov E=    -399.5315057     t=   511094.2
Qu     125837 E=     -399.5315188593 steps=  583 RMS= 0.94804E-03 Markov E=    -399.5315057     t=   511096.4
Qu     125838 E=     -399.5402013272 steps=  700 RMS= 0.97136E-03 Markov E=    -399.5315189     t=   511099.2
Qu     125839 E=     -383.3590250647 steps= 1291 RMS= 0.89337E-03 Markov E=    -399.5402013     t=   511104.8
Qu     125840 E=     -395.9063357210 steps=  742 RMS= 0.80845E-03 Markov E=    -399.5402013     t=   511107.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125841  did not converge
Qu     125841 E=     -393.2718731241 steps=  989 RMS= 0.93505E-01 Markov E=    -399.5402013     t=   511112.4
Qu     125842 E=     -397.2622035861 steps=  522 RMS= 0.97954E-03 Markov E=    -399.5402013     t=   511114.3
Qu     125843 E=     -386.0143827745 steps=  756 RMS= 0.64262E-03 Markov E=    -397.2622036     t=   511117.3
WARNING - Quench  125844  did not converge
Qu     125844 E=  1666593.1837080070 steps=10000 RMS= 0.52819     Markov E=    -397.2622036     t=   511173.1
Qu     125845 E=     -395.6681148429 steps=  483 RMS= 0.95264E-03 Markov E=    -397.2622036     t=   511174.8
Qu     125846 E=     -390.7580552514 steps=  887 RMS= 0.75398E-03 Markov E=    -397.2622036     t=   511178.4
WARNING - Quench  125847  did not converge
Qu     125847 E=  1046651.3458630010 steps=10000 RMS= 0.11986     Markov E=    -397.2622036     t=   511234.1
Qu     125848 E=     -397.2621820658 steps=  347 RMS= 0.92709E-03 Markov E=    -397.2622036     t=   511235.1
Qu     125849 E=     -398.1117514348 steps=  701 RMS= 0.86866E-03 Markov E=    -397.2621821     t=   511238.0
Qu     125850 E=     -398.7839087651 steps=  791 RMS= 0.76691E-03 Markov E=    -398.1117514     t=   511241.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     125851 E=     -388.8011081547 steps=  578 RMS= 0.82952E-03 Markov E=    -398.7839088     t=   511243.5
Qu     125852 E=     -393.3728487881 steps=  608 RMS= 0.97014E-03 Markov E=    -398.7839088     t=   511245.9
Qu     125853 E=     -390.3878508766 steps=  773 RMS= 0.93915E-03 Markov E=    -398.7839088     t=   511249.1
Qu     125854 E=     -394.8160228436 steps=  805 RMS= 0.93535E-03 Markov E=    -398.7839088     t=   511252.5
Qu     125855 E=     -392.6997991412 steps=  611 RMS= 0.98069E-03 Markov E=    -398.7839088     t=   511254.9
Qu     125856 E=   159566.1102889012 steps= 4836 RMS= 0.88798E-03 Markov E=    -398.7839088     t=   511281.5
Qu     125857 E=     -391.1938192472 steps=  852 RMS= 0.92545E-03 Markov E=    -398.7839088     t=   511285.1
Qu     125858 E=     1667.6135313449 steps=  662 RMS= 0.81913E-03 Markov E=    -398.7839088     t=   511287.7
Qu     125859 E=     -395.8395355259 steps=  784 RMS= 0.74087E-03 Markov E=    -398.7839088     t=   511291.0
Qu     125860 E=     -396.0024130055 steps=  720 RMS= 0.75510E-03 Markov E=    -398.7839088     t=   511293.9
Qu     125861 E=     -387.9338650808 steps=  981 RMS= 0.89634E-03 Markov E=    -398.7839088     t=   511298.3
Qu     125862 E=     -398.6825831035 steps=  899 RMS= 0.60379E-03 Markov E=    -398.7839088     t=   511302.3
Qu     125863 E=     -398.6918278159 steps=  517 RMS= 0.99360E-03 Markov E=    -398.6825831     t=   511304.1
Qu     125864 E=     -384.4260087819 steps=  919 RMS= 0.70365E-03 Markov E=    -398.6918278     t=   511308.2
WARNING - Quench  125865  did not converge
Qu     125865 E=  2740817.3021421770 steps=10000 RMS=  2.2296     Markov E=    -398.6918278     t=   511364.0
Qu     125866 E=     -400.9392448244 steps=  497 RMS= 0.92826E-03 Markov E=    -398.6918278     t=   511365.8
Qu     125867 E=     -402.9132733619 steps=  465 RMS= 0.72615E-03 Markov E=    -400.9392448     t=   511367.4
Qu     125868 E=     -375.9165616546 steps=  890 RMS= 0.88924E-03 Markov E=    -402.9132734     t=   511371.1
Qu     125869 E=     -402.9132530699 steps=  341 RMS= 0.92424E-03 Markov E=    -402.9132734     t=   511372.1
Qu     125870 E=     -387.7662322773 steps=  669 RMS= 0.97971E-03 Markov E=    -402.9132531     t=   511374.8
Qu     125871 E=     -393.6466130391 steps=  794 RMS= 0.59867E-03 Markov E=    -402.9132531     t=   511378.1
Qu     125872 E=     -395.2815695627 steps=  433 RMS= 0.97095E-03 Markov E=    -402.9132531     t=   511379.5
Qu     125873 E=     -402.9132663758 steps=  456 RMS= 0.89481E-03 Markov E=    -402.9132531     t=   511381.1
Qu     125874 E=     -397.5550085701 steps=  825 RMS= 0.86738E-03 Markov E=    -402.9132664     t=   511384.7
Qu     125875 E=     -394.1298477993 steps=  438 RMS= 0.58610E-03 Markov E=    -402.9132664     t=   511386.1
Qu     125876 E=     -397.7040263072 steps=  397 RMS= 0.95498E-03 Markov E=    -402.9132664     t=   511387.4
Qu     125877 E=     -381.8348941910 steps=  739 RMS= 0.80128E-03 Markov E=    -402.9132664     t=   511390.4
Qu     125878 E=     -404.2565704319 steps=  433 RMS= 0.94719E-03 Markov E=    -402.9132664     t=   511391.8
Qu     125879 E=     -396.0393034045 steps=  767 RMS= 0.90698E-03 Markov E=    -404.2565704     t=   511395.1
Qu     125880 E=     -402.1628185174 steps=  339 RMS= 0.84821E-03 Markov E=    -404.2565704     t=   511396.0
Qu     125881 E=     -394.1201831231 steps=  463 RMS= 0.92178E-03 Markov E=    -404.2565704     t=   511397.6
Qu     125882 E=     -385.8923166393 steps=  653 RMS= 0.91456E-03 Markov E=    -404.2565704     t=   511400.2
Qu     125883 E=     -394.4169116477 steps=  668 RMS= 0.86842E-03 Markov E=    -404.2565704     t=   511402.9
Qu     125884 E=     -402.9132680937 steps=  673 RMS= 0.85608E-03 Markov E=    -404.2565704     t=   511405.6
Qu     125885 E=     -397.5851630363 steps=  760 RMS= 0.81538E-03 Markov E=    -404.2565704     t=   511408.8
Qu     125886 E=     -372.9578105131 steps=  743 RMS= 0.99208E-03 Markov E=    -404.2565704     t=   511411.6
Qu     125887 E=     -403.1567301766 steps=  806 RMS= 0.93814E-03 Markov E=    -404.2565704     t=   511415.1
Qu     125888 E=     -401.6766069317 steps=  310 RMS= 0.85375E-03 Markov E=    -403.1567302     t=   511416.0
Qu     125889 E=     -395.4475214687 steps=  737 RMS= 0.92530E-03 Markov E=    -401.6766069     t=   511418.9
Qu     125890 E=     -402.4388642292 steps=  478 RMS= 0.72764E-03 Markov E=    -401.6766069     t=   511420.6
Qu     125891 E=     -393.0356791295 steps=  819 RMS= 0.78752E-03 Markov E=    -402.4388642     t=   511424.0
Qu     125892 E=     2093.4227220049 steps=  751 RMS= 0.97855E-03 Markov E=    -402.4388642     t=   511427.1
Qu     125893 E=     -376.5168759968 steps=  934 RMS= 0.97911E-03 Markov E=    -402.4388642     t=   511431.1
Qu     125894 E=     2927.9111851772 steps=  856 RMS= 0.93693E-03 Markov E=    -402.4388642     t=   511434.8
Qu     125895 E=     -404.2565458171 steps=  465 RMS= 0.83142E-03 Markov E=    -402.4388642     t=   511436.4
Qu     125896 E=     -396.1751158438 steps=  485 RMS= 0.85416E-03 Markov E=    -404.2565458     t=   511438.1
Qu     125897 E=     -395.0803762018 steps=  655 RMS= 0.90712E-03 Markov E=    -404.2565458     t=   511440.7
Qu     125898 E=     -380.5658609981 steps=  932 RMS= 0.95255E-03 Markov E=    -404.2565458     t=   511444.5
Qu     125899 E=     -399.6163083637 steps=  496 RMS= 0.93126E-03 Markov E=    -404.2565458     t=   511446.2
Qu     125900 E=   147722.9434355088 steps= 4227 RMS= 0.76973E-03 Markov E=    -404.2565458     t=   511469.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     125901 E=     -397.6746809367 steps=  370 RMS= 0.94661E-03 Markov E=    -404.2565458     t=   511470.1
Qu     125902 E=     -404.2565769343 steps=  463 RMS= 0.90978E-03 Markov E=    -404.2565458     t=   511471.7
Qu     125903 E=     -384.5509784950 steps=  612 RMS= 0.96553E-03 Markov E=    -404.2565769     t=   511474.1
Qu     125904 E=     -396.3765882347 steps=  427 RMS= 0.77496E-03 Markov E=    -404.2565769     t=   511475.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125905  did not converge
Qu     125905 E=     -380.9822919041 steps=  987 RMS= 0.52030E-02 Markov E=    -404.2565769     t=   511479.8
Qu     125906 E=     -398.3950564247 steps= 1033 RMS= 0.68660E-03 Markov E=    -404.2565769     t=   511484.4
Qu     125907 E=     -376.2054415624 steps=  587 RMS= 0.96824E-03 Markov E=    -404.2565769     t=   511486.6
Qu     125908 E=     -378.2570270380 steps=  694 RMS= 0.98069E-03 Markov E=    -404.2565769     t=   511489.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125909  did not converge
Qu     125909 E=   555688.1634194863 steps= 7836 RMS= 0.19847E-01 Markov E=    -404.2565769     t=   511533.9
Qu     125910 E=     -392.2408165979 steps=  803 RMS= 0.97351E-03 Markov E=    -404.2565769     t=   511537.4
Qu     125911 E=     -394.1297966525 steps=  617 RMS= 0.85884E-03 Markov E=    -404.2565769     t=   511539.8
Qu     125912 E=     -389.8017390830 steps=  782 RMS= 0.65219E-03 Markov E=    -404.2565769     t=   511543.2
WARNING - Quench  125913  did not converge
Qu     125913 E=   600090.1682459201 steps=10000 RMS=  3.1998     Markov E=    -404.2565769     t=   511599.6
Qu     125914 E=     -400.6982659093 steps=  773 RMS= 0.87804E-03 Markov E=    -404.2565769     t=   511602.8
Qu     125915 E=     -391.9517044102 steps=  657 RMS= 0.87318E-03 Markov E=    -404.2565769     t=   511605.5
Qu     125916 E=     -397.2096982976 steps=  954 RMS= 0.92700E-03 Markov E=    -404.2565769     t=   511609.6
Qu     125917 E=     -404.2565720613 steps=  397 RMS= 0.88790E-03 Markov E=    -404.2565769     t=   511610.9
Qu     125918 E=     -396.8907360233 steps=  523 RMS= 0.70192E-03 Markov E=    -404.2565721     t=   511612.7
Qu     125919 E=     -396.4186371958 steps=  456 RMS= 0.95526E-03 Markov E=    -404.2565721     t=   511614.2
Qu     125920 E=     -394.5848695997 steps=  722 RMS= 0.79331E-03 Markov E=    -404.2565721     t=   511617.2
Qu     125921 E=     -402.7779430935 steps=  369 RMS= 0.93136E-03 Markov E=    -404.2565721     t=   511618.3
Qu     125922 E=     -404.2565663669 steps=  417 RMS= 0.99708E-03 Markov E=    -404.2565721     t=   511619.6
Qu     125923 E=     -402.4471798313 steps=  814 RMS= 0.93050E-03 Markov E=    -404.2565664     t=   511623.2
Qu     125924 E=     -393.2480910469 steps=  479 RMS= 0.90880E-03 Markov E=    -404.2565664     t=   511624.8
Qu     125925 E=     -392.2408235795 steps=  714 RMS= 0.99362E-03 Markov E=    -404.2565664     t=   511627.8
Qu     125926 E=     -389.8210124981 steps=  803 RMS= 0.60965E-03 Markov E=    -404.2565664     t=   511631.1
Qu     125927 E=     -404.2565696367 steps=  453 RMS= 0.90384E-03 Markov E=    -404.2565664     t=   511632.6
Qu     125928 E=     -397.0903125305 steps=  847 RMS= 0.97074E-03 Markov E=    -404.2565696     t=   511636.2
Qu     125929 E=     -385.8245915225 steps=  782 RMS= 0.97121E-03 Markov E=    -404.2565696     t=   511639.6
Qu     125930 E=     -391.3429517494 steps=  750 RMS= 0.89214E-03 Markov E=    -404.2565696     t=   511642.7
Qu     125931 E=     -381.5455776797 steps=  989 RMS= 0.80013E-03 Markov E=    -404.2565696     t=   511647.0
Qu     125932 E=     -401.7349121703 steps=  463 RMS= 0.99637E-03 Markov E=    -404.2565696     t=   511648.6
Qu     125933 E=     -390.3751526145 steps=  674 RMS= 0.75185E-03 Markov E=    -401.7349122     t=   511651.4
Qu     125934 E=     -371.3542074987 steps=  682 RMS= 0.99614E-03 Markov E=    -401.7349122     t=   511654.1
Qu     125935 E=     -396.6791808054 steps=  606 RMS= 0.92928E-03 Markov E=    -401.7349122     t=   511656.4
Qu     125936 E=     -387.2339304990 steps=  489 RMS= 0.79726E-03 Markov E=    -401.7349122     t=   511658.1
Qu     125937 E=     -402.8815541065 steps=  430 RMS= 0.85597E-03 Markov E=    -401.7349122     t=   511659.5
Qu     125938 E=     -380.7341865493 steps=  715 RMS= 0.89140E-03 Markov E=    -402.8815541     t=   511662.4
Qu     125939 E=     -402.0675974737 steps=  510 RMS= 0.99151E-03 Markov E=    -402.8815541     t=   511664.2
Qu     125940 E=     -402.0918287084 steps=  698 RMS= 0.79559E-03 Markov E=    -402.0675975     t=   511667.0
Qu     125941 E=     -402.0918577101 steps=  502 RMS= 0.95631E-03 Markov E=    -402.0918287     t=   511668.7
Qu     125942 E=     -391.8394800954 steps=  886 RMS= 0.99709E-03 Markov E=    -402.0918577     t=   511672.5
Qu     125943 E=     -402.0917791205 steps=  476 RMS= 0.99182E-03 Markov E=    -402.0918577     t=   511674.1
Qu     125944 E=     -390.7339769688 steps=  525 RMS= 0.98960E-03 Markov E=    -402.0917791     t=   511675.9
Qu     125945 E=     -389.3509403582 steps=  463 RMS= 0.88379E-03 Markov E=    -402.0917791     t=   511677.4
WARNING - Quench  125946  did not converge
Qu     125946 E=  1046653.3446897720 steps=10000 RMS=  1.2058     Markov E=    -402.0917791     t=   511731.7
Qu     125947 E=     -402.0925868198 steps=  668 RMS= 0.89543E-03 Markov E=    -402.0917791     t=   511734.4
Qu     125948 E=     -375.4712840546 steps=  909 RMS= 0.65146E-03 Markov E=    -402.0925868     t=   511738.0
Qu     125949 E=     -395.5312058203 steps=  575 RMS= 0.90758E-03 Markov E=    -402.0925868     t=   511740.1
Qu     125950 E=     -393.2787842242 steps=  818 RMS= 0.88401E-03 Markov E=    -402.0925868     t=   511743.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     125951 E=     -390.9737857987 steps=  925 RMS= 0.96522E-03 Markov E=    -402.0925868     t=   511747.4
Qu     125952 E=     -380.7595932531 steps=  741 RMS= 0.76320E-03 Markov E=    -402.0925868     t=   511750.5
Qu     125953 E=     -396.8810420280 steps=  500 RMS= 0.89751E-03 Markov E=    -402.0925868     t=   511752.3
Qu     125954 E=     -390.7248498550 steps=  837 RMS= 0.96047E-03 Markov E=    -402.0925868     t=   511755.8
Qu     125955 E=     -402.5137303355 steps=  472 RMS= 0.93166E-03 Markov E=    -402.0925868     t=   511757.4
Qu     125956 E=     -402.0916850062 steps=  597 RMS= 0.76449E-03 Markov E=    -402.5137303     t=   511759.6
Qu     125957 E=     -401.0160330119 steps=  467 RMS= 0.63811E-03 Markov E=    -402.0916850     t=   511761.2
WARNING - Quench  125958  did not converge
Qu     125958 E=   941433.6690937500 steps=10000 RMS=  2.4678     Markov E=    -401.0160330     t=   511816.0
Qu     125959 E=     -401.0160291185 steps=  552 RMS= 0.75274E-03 Markov E=    -401.0160330     t=   511818.0
Qu     125960 E=     -392.9772399320 steps=  622 RMS= 0.89830E-03 Markov E=    -401.0160291     t=   511820.4
Qu     125961 E=     -380.0239407264 steps=  800 RMS= 0.72352E-03 Markov E=    -401.0160291     t=   511823.4
Qu     125962 E=     3277.0163675880 steps= 1178 RMS= 0.98932E-03 Markov E=    -401.0160291     t=   511828.8
Qu     125963 E=     -402.0918438485 steps=  415 RMS= 0.79502E-03 Markov E=    -401.0160291     t=   511830.1
Qu     125964 E=     -391.7376914143 steps=  645 RMS= 0.99383E-03 Markov E=    -402.0918438     t=   511832.6
Qu     125965 E=     -397.1137642438 steps=  601 RMS= 0.87889E-03 Markov E=    -402.0918438     t=   511834.9
Qu     125966 E=     -393.4263423348 steps=  725 RMS= 0.87094E-03 Markov E=    -402.0918438     t=   511837.8
Qu     125967 E=     -401.8375206473 steps=  499 RMS= 0.98114E-03 Markov E=    -402.0918438     t=   511839.6
Qu     125968 E=     -385.7528317268 steps=  775 RMS= 0.86513E-03 Markov E=    -401.8375206     t=   511842.8
Qu     125969 E=     -386.4119343195 steps=  817 RMS= 0.79631E-03 Markov E=    -401.8375206     t=   511846.2
Qu     125970 E=     -389.6350686297 steps=  698 RMS= 0.93436E-03 Markov E=    -401.8375206     t=   511849.0
Qu     125971 E=     -401.8375152491 steps=  427 RMS= 0.89159E-03 Markov E=    -401.8375206     t=   511850.4
Qu     125972 E=     -402.0918474941 steps=  448 RMS= 0.88773E-03 Markov E=    -401.8375152     t=   511851.9
Qu     125973 E=     -402.0918509330 steps=  526 RMS= 0.94949E-03 Markov E=    -402.0918475     t=   511853.8
Qu     125974 E=     -382.4450186188 steps=  771 RMS= 0.97722E-03 Markov E=    -402.0918509     t=   511856.8
Qu     125975 E=     -391.0665753035 steps=  501 RMS= 0.93635E-03 Markov E=    -402.0918509     t=   511858.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  125976  did not converge
Qu     125976 E=     -393.9635919427 steps=  966 RMS= 0.22551     Markov E=    -402.0918509     t=   511862.9
Qu     125977 E=     -393.1521501106 steps=  757 RMS= 0.75328E-03 Markov E=    -402.0918509     t=   511865.9
Qu     125978 E=     -382.3728781843 steps=  521 RMS= 0.90961E-03 Markov E=    -402.0918509     t=   511867.8
Qu     125979 E=     -375.6274953156 steps=  761 RMS= 0.66563E-03 Markov E=    -402.0918509     t=   511870.8
Qu     125980 E=     -391.5068124075 steps=  364 RMS= 0.96873E-03 Markov E=    -402.0918509     t=   511871.8
Qu     125981 E=     -402.0918728991 steps=  612 RMS= 0.63541E-03 Markov E=    -402.0918509     t=   511874.2
Qu     125982 E=     -400.4900436766 steps=  376 RMS= 0.98415E-03 Markov E=    -402.0918729     t=   511875.3
Qu     125983 E=     -388.7759231729 steps=  670 RMS= 0.72741E-03 Markov E=    -402.0918729     t=   511878.1
Qu     125984 E=     -384.6983475427 steps=  746 RMS= 0.73113E-03 Markov E=    -402.0918729     t=   511881.2
Qu     125985 E=     -392.2812541241 steps= 1159 RMS= 0.89602E-03 Markov E=    -402.0918729     t=   511886.3
Qu     125986 E=     -394.4589195239 steps=  849 RMS= 0.74762E-03 Markov E=    -402.0918729     t=   511890.0
Qu     125987 E=     -393.7802840921 steps=  864 RMS= 0.47966E-03 Markov E=    -402.0918729     t=   511893.8
Qu     125988 E=     -385.8211228410 steps=  953 RMS= 0.84581E-03 Markov E=    -402.0918729     t=   511897.9
Qu     125989 E=     -386.0886691021 steps=  792 RMS= 0.78836E-03 Markov E=    -402.0918729     t=   511901.3
Qu     125990 E=     -402.0917853370 steps=  383 RMS= 0.97670E-03 Markov E=    -402.0918729     t=   511902.5
Qu     125991 E=     -387.1298768863 steps=  589 RMS= 0.94044E-03 Markov E=    -402.0917853     t=   511904.7
Qu     125992 E=     -402.0926973814 steps=  580 RMS= 0.99528E-03 Markov E=    -402.0917853     t=   511906.9
WARNING - Quench  125993  did not converge
Qu     125993 E=  1338214.4055243610 steps=10000 RMS=  3.0382     Markov E=    -402.0926974     t=   511962.7
Qu     125994 E=     -399.5614206566 steps=  458 RMS= 0.98577E-03 Markov E=    -402.0926974     t=   511964.2
Qu     125995 E=     3293.9426333005 steps=  619 RMS= 0.87895E-03 Markov E=    -402.0926974     t=   511966.6
Qu     125996 E=     -398.7907957841 steps=  660 RMS= 0.81477E-03 Markov E=    -402.0926974     t=   511969.2
Qu     125997 E=     -384.9818000200 steps=  728 RMS= 0.75510E-03 Markov E=    -402.0926974     t=   511972.1
Qu     125998 E=     -403.7331484898 steps=  497 RMS= 0.81875E-03 Markov E=    -402.0926974     t=   511973.9
Qu     125999 E=     -394.9697433332 steps=  559 RMS= 0.61178E-03 Markov E=    -403.7331485     t=   511975.9
Qu     126000 E=     -402.0918210478 steps=  659 RMS= 0.81026E-03 Markov E=    -403.7331485     t=   511978.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126001 E=     -398.9879050789 steps=  405 RMS= 0.98699E-03 Markov E=    -403.7331485     t=   511979.8
Qu     126002 E=     -401.8375067701 steps=  529 RMS= 0.74341E-03 Markov E=    -403.7331485     t=   511981.7
Qu     126003 E=     -403.7331329790 steps=  414 RMS= 0.98912E-03 Markov E=    -403.7331485     t=   511983.0
Qu     126004 E=     -390.1136492411 steps=  677 RMS= 0.91198E-03 Markov E=    -403.7331330     t=   511985.7
Qu     126005 E=     -388.4153598756 steps=  706 RMS= 0.90754E-03 Markov E=    -403.7331330     t=   511988.5
Qu     126006 E=     -402.2987824883 steps=  665 RMS= 0.86373E-03 Markov E=    -403.7331330     t=   511991.1
Qu     126007 E=     -403.7331553848 steps=  520 RMS= 0.88366E-03 Markov E=    -403.7331330     t=   511993.0
WARNING - Quench  126008  did not converge
Qu     126008 E=  1014873.5126782490 steps=10000 RMS= 0.58315     Markov E=    -403.7331554     t=   512047.9
Qu     126009 E=     -401.8010370140 steps=  918 RMS= 0.96694E-03 Markov E=    -403.7331554     t=   512051.9
Qu     126010 E=     -403.2808957324 steps=  606 RMS= 0.89240E-03 Markov E=    -403.7331554     t=   512054.2
Qu     126011 E=     -403.7331363349 steps=  507 RMS= 0.98755E-03 Markov E=    -403.7331554     t=   512056.0
Qu     126012 E=     -403.7331398922 steps=  482 RMS= 0.94532E-03 Markov E=    -403.7331363     t=   512057.7
Qu     126013 E=     -390.4294673483 steps=  814 RMS= 0.82649E-03 Markov E=    -403.7331399     t=   512061.3
Qu     126014 E=     -393.0471111187 steps=  910 RMS= 0.91366E-03 Markov E=    -403.7331399     t=   512065.2
Qu     126015 E=     -403.7331224851 steps=  499 RMS= 0.86171E-03 Markov E=    -403.7331399     t=   512067.0
Qu     126016 E=     -400.4901687349 steps=  448 RMS= 0.96587E-03 Markov E=    -403.7331225     t=   512068.5
Qu     126017 E=     -403.7331258477 steps=  713 RMS= 0.88258E-03 Markov E=    -403.7331225     t=   512071.4
Qu     126018 E=     -399.3120366157 steps=  695 RMS= 0.99417E-03 Markov E=    -403.7331258     t=   512074.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126019  did not converge
Qu     126019 E=   577346.3319661495 steps= 9448 RMS= 0.70344E-02 Markov E=    -403.7331258     t=   512126.7
Qu     126020 E=     -403.7331389131 steps=  381 RMS= 0.58880E-03 Markov E=    -403.7331258     t=   512127.9
Qu     126021 E=     -391.7897310114 steps=  488 RMS= 0.92149E-03 Markov E=    -403.7331389     t=   512129.6
Qu     126022 E=     -402.0918207207 steps=  716 RMS= 0.88591E-03 Markov E=    -403.7331389     t=   512132.6
Qu     126023 E=     -400.4901745280 steps=  469 RMS= 0.82145E-03 Markov E=    -403.7331389     t=   512134.2
Qu     126024 E=     -394.3499442399 steps=  493 RMS= 0.93859E-03 Markov E=    -403.7331389     t=   512135.9
Qu     126025 E=     -403.2772324503 steps=  460 RMS= 0.95536E-03 Markov E=    -403.7331389     t=   512137.4
Qu     126026 E=     2989.6210620840 steps=  775 RMS= 0.98538E-03 Markov E=    -403.7331389     t=   512140.6
Qu     126027 E=     -399.2900702708 steps=  955 RMS= 0.26538E-03 Markov E=    -403.7331389     t=   512144.9
Qu     126028 E=     -403.6931862565 steps=  613 RMS= 0.96952E-03 Markov E=    -403.7331389     t=   512147.2
Qu     126029 E=     -402.8138845936 steps=  524 RMS= 0.97869E-03 Markov E=    -403.6931863     t=   512149.1
Qu     126030 E=     -402.8131680922 steps=  356 RMS= 0.95204E-03 Markov E=    -402.8138846     t=   512150.1
Qu     126031 E=     -389.2609742568 steps=  642 RMS= 0.82443E-03 Markov E=    -402.8131681     t=   512152.5
Qu     126032 E=     -391.8786891940 steps=  415 RMS= 0.98914E-03 Markov E=    -402.8131681     t=   512153.8
Qu     126033 E=     -401.8400125592 steps=  613 RMS= 0.74314E-03 Markov E=    -402.8131681     t=   512156.1
Qu     126034 E=     -402.4906314202 steps=  689 RMS= 0.79799E-03 Markov E=    -402.8131681     t=   512158.9
Qu     126035 E=     -397.5125704248 steps=  473 RMS= 0.91163E-03 Markov E=    -402.4906314     t=   512160.5
Qu     126036 E=     -398.5690283597 steps=  556 RMS= 0.85003E-03 Markov E=    -402.4906314     t=   512162.6
Qu     126037 E=     -380.8826807403 steps=  706 RMS= 0.91089E-03 Markov E=    -402.4906314     t=   512165.3
Qu     126038 E=     -403.1472750610 steps=  335 RMS= 0.75869E-03 Markov E=    -402.4906314     t=   512166.3
Qu     126039 E=     -387.7355457874 steps=  465 RMS= 0.98760E-03 Markov E=    -403.1472751     t=   512167.8
Qu     126040 E=   146265.6856459422 steps= 4255 RMS= 0.93531E-03 Markov E=    -403.1472751     t=   512191.1
Qu     126041 E=     -401.5774145455 steps=  734 RMS= 0.87822E-03 Markov E=    -403.1472751     t=   512194.1
Qu     126042 E=     -401.5774161716 steps=  430 RMS= 0.74900E-03 Markov E=    -401.5774145     t=   512195.5
Qu     126043 E=     -396.0959810293 steps=  721 RMS= 0.96926E-03 Markov E=    -401.5774162     t=   512198.4
Qu     126044 E=     -401.5774036814 steps=  421 RMS= 0.95596E-03 Markov E=    -401.5774162     t=   512199.7
Qu     126045 E=     -384.0141422508 steps=  726 RMS= 0.94143E-03 Markov E=    -401.5774037     t=   512202.6
Qu     126046 E=     -384.8483600235 steps=  708 RMS= 0.56506E-03 Markov E=    -401.5774037     t=   512205.4
Qu     126047 E=     -401.5774058387 steps=  557 RMS= 0.89826E-03 Markov E=    -401.5774037     t=   512207.4
Qu     126048 E=     -400.2971270142 steps=  684 RMS= 0.78467E-03 Markov E=    -401.5774058     t=   512210.1
Qu     126049 E=     -400.2970922728 steps=  376 RMS= 0.89423E-03 Markov E=    -400.2971270     t=   512211.3
Qu     126050 E=     -400.2971513950 steps=  602 RMS= 0.86532E-03 Markov E=    -400.2970923     t=   512213.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
WARNING - Quench  126051  did not converge
Qu     126051 E=  1442183.2194635950 steps=10000 RMS= 0.11960     Markov E=    -400.2971514     t=   512268.6
Qu     126052 E=     -400.2971652461 steps=  691 RMS= 0.69885E-03 Markov E=    -400.2971514     t=   512271.4
Qu     126053 E=     -399.6066430595 steps=  695 RMS= 0.81472E-03 Markov E=    -400.2971652     t=   512274.2
Qu     126054 E=     -386.0403615415 steps=  667 RMS= 0.70368E-03 Markov E=    -399.6066431     t=   512276.9
Qu     126055 E=     -387.4841034759 steps=  672 RMS= 0.98970E-03 Markov E=    -399.6066431     t=   512279.6
Qu     126056 E=   150986.4780046968 steps= 4432 RMS= 0.80630E-03 Markov E=    -399.6066431     t=   512303.5
Qu     126057 E=     -388.7921205385 steps=  899 RMS= 0.65066E-03 Markov E=    -399.6066431     t=   512307.3
Qu     126058 E=     -399.5942860164 steps=  702 RMS= 0.99234E-03 Markov E=    -399.6066431     t=   512310.1
Qu     126059 E=     -397.6657775422 steps=  623 RMS= 0.90422E-03 Markov E=    -399.5942860     t=   512312.5
Qu     126060 E=     -399.4800152864 steps=  583 RMS= 0.98163E-03 Markov E=    -399.5942860     t=   512314.6
Qu     126061 E=     -392.0752583613 steps=  657 RMS= 0.81498E-03 Markov E=    -399.4800153     t=   512317.1
Qu     126062 E=     -397.8089742190 steps=  749 RMS= 0.77232E-03 Markov E=    -399.4800153     t=   512320.1
Qu     126063 E=     -395.4500666865 steps=  421 RMS= 0.92643E-03 Markov E=    -399.4800153     t=   512321.4
Qu     126064 E=     -398.5414531746 steps=  768 RMS= 0.96743E-03 Markov E=    -399.4800153     t=   512324.5
Qu     126065 E=     -394.6271088252 steps=  436 RMS= 0.92079E-03 Markov E=    -398.5414532     t=   512325.8
Qu     126066 E=     -398.0852934160 steps=  700 RMS= 0.84984E-03 Markov E=    -398.5414532     t=   512328.5
Qu     126067 E=     -392.0226423374 steps=  590 RMS= 0.62663E-03 Markov E=    -398.5414532     t=   512330.7
Qu     126068 E=     -381.3896186464 steps=  729 RMS= 0.77651E-03 Markov E=    -398.5414532     t=   512333.6
Qu     126069 E=     -398.5414843260 steps=  848 RMS= 0.93038E-03 Markov E=    -398.5414532     t=   512337.2
WARNING - Quench  126070  did not converge
Qu     126070 E=  1548242.1931888090 steps=10000 RMS=  6.4605     Markov E=    -398.5414843     t=   512391.3
Qu     126071 E=     -398.5414564451 steps=  795 RMS= 0.87646E-03 Markov E=    -398.5414843     t=   512394.6
Qu     126072 E=     -395.8182775999 steps=  668 RMS= 0.79765E-03 Markov E=    -398.5414564     t=   512397.2
Qu     126073 E=     -379.3893821951 steps=  891 RMS= 0.60683E-03 Markov E=    -398.5414564     t=   512400.8
Qu     126074 E=     -385.8668746145 steps=  907 RMS= 0.87463E-03 Markov E=    -398.5414564     t=   512404.5
Qu     126075 E=     -398.5414700147 steps=  464 RMS= 0.66970E-03 Markov E=    -398.5414564     t=   512406.0
Qu     126076 E=     -398.5414764828 steps=  721 RMS= 0.91075E-03 Markov E=    -398.5414700     t=   512408.9
Qu     126077 E=     -386.2479415070 steps= 1109 RMS= 0.93378E-03 Markov E=    -398.5414765     t=   512413.7
Qu     126078 E=     -384.6156055197 steps=  840 RMS= 0.79726E-03 Markov E=    -398.5414765     t=   512417.1
Qu     126079 E=     -395.3438229499 steps=  554 RMS= 0.62687E-03 Markov E=    -398.5414765     t=   512419.0
Qu     126080 E=     -393.4716379539 steps=  653 RMS= 0.92184E-03 Markov E=    -398.5414765     t=   512421.5
Qu     126081 E=     -380.7305778713 steps=  906 RMS= 0.81390E-03 Markov E=    -398.5414765     t=   512425.2
Qu     126082 E=     -382.7586201914 steps=  875 RMS= 0.92344E-03 Markov E=    -398.5414765     t=   512428.8
Qu     126083 E=     -397.4079057456 steps=  799 RMS= 0.99826E-03 Markov E=    -398.5414765     t=   512432.1
Qu     126084 E=     -390.3957892670 steps=  689 RMS= 0.88585E-03 Markov E=    -398.5414765     t=   512434.6
Qu     126085 E=     -395.3370500658 steps=  930 RMS= 0.76400E-03 Markov E=    -398.5414765     t=   512438.5
Qu     126086 E=     -396.2891041498 steps=  946 RMS= 0.93046E-03 Markov E=    -398.5414765     t=   512442.5
Qu     126087 E=     -382.5516308726 steps=  910 RMS= 0.98330E-03 Markov E=    -398.5414765     t=   512446.3
Qu     126088 E=     -398.5414798666 steps=  408 RMS= 0.93994E-03 Markov E=    -398.5414765     t=   512447.6
Qu     126089 E=     -395.8951871931 steps=  506 RMS= 0.79066E-03 Markov E=    -398.5414799     t=   512449.3
Qu     126090 E=     -400.6825037237 steps=  911 RMS= 0.80085E-03 Markov E=    -398.5414799     t=   512453.2
Qu     126091 E=     -389.8761200499 steps=  748 RMS= 0.85776E-03 Markov E=    -400.6825037     t=   512456.2
Qu     126092 E=     -393.4702802224 steps= 1012 RMS= 0.96300E-03 Markov E=    -400.6825037     t=   512460.6
Qu     126093 E=     -397.0683985390 steps=  588 RMS= 0.71913E-03 Markov E=    -400.6825037     t=   512462.9
Qu     126094 E=     -376.1344730431 steps= 1033 RMS= 0.88129E-03 Markov E=    -400.6825037     t=   512467.1
Qu     126095 E=     -393.9490407871 steps=  634 RMS= 0.96776E-03 Markov E=    -400.6825037     t=   512469.5
Qu     126096 E=     -397.5672008173 steps=  547 RMS= 0.95723E-03 Markov E=    -400.6825037     t=   512471.5
Qu     126097 E=     -385.5886345334 steps=  915 RMS= 0.70710E-03 Markov E=    -400.6825037     t=   512475.4
Qu     126098 E=     -394.2330258286 steps=  777 RMS= 0.85439E-03 Markov E=    -400.6825037     t=   512478.6
Qu     126099 E=     -386.6121372619 steps=  988 RMS= 0.85862E-03 Markov E=    -400.6825037     t=   512482.8
Qu     126100 E=     -400.5232135504 steps=  770 RMS= 0.74751E-03 Markov E=    -400.6825037     t=   512486.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126101 E=     -396.4683109574 steps=  483 RMS= 0.83088E-03 Markov E=    -400.5232136     t=   512487.7
Qu     126102 E=     -396.4683461386 steps=  402 RMS= 0.96196E-03 Markov E=    -396.4683110     t=   512488.9
Qu     126103 E=     -396.4683937026 steps=  619 RMS= 0.98365E-03 Markov E=    -396.4683461     t=   512491.3
Qu     126104 E=     -388.8913873185 steps=  742 RMS= 0.86641E-03 Markov E=    -396.4683937     t=   512494.3
Qu     126105 E=     -392.4947668285 steps=  478 RMS= 0.96253E-03 Markov E=    -396.4683937     t=   512495.9
Qu     126106 E=     -396.4683685617 steps=  417 RMS= 0.71051E-03 Markov E=    -396.4683937     t=   512497.2
Qu     126107 E=     -392.6608084466 steps=  689 RMS= 0.90036E-03 Markov E=    -396.4683686     t=   512499.9
WARNING - Quench  126108  did not converge
Qu     126108 E=  1063068.6013623820 steps=10000 RMS=  2.9816     Markov E=    -396.4683686     t=   512553.4
Qu     126109 E=     -399.0734809529 steps=  675 RMS= 0.71064E-03 Markov E=    -396.4683686     t=   512556.0
Qu     126110 E=     3264.3932950109 steps=  703 RMS= 0.98662E-03 Markov E=    -399.0734810     t=   512558.9
Qu     126111 E=     -396.3961323270 steps=  541 RMS= 0.98878E-03 Markov E=    -399.0734810     t=   512560.7
Qu     126112 E=     -392.7009409995 steps=  492 RMS= 0.97738E-03 Markov E=    -399.0734810     t=   512562.4
Qu     126113 E=     -399.0766391261 steps=  437 RMS= 0.78027E-03 Markov E=    -399.0734810     t=   512563.8
Qu     126114 E=     -395.5545838009 steps=  448 RMS= 0.95096E-03 Markov E=    -399.0766391     t=   512565.2
Qu     126115 E=     -396.1491391760 steps=  630 RMS= 0.86737E-03 Markov E=    -399.0766391     t=   512567.6
Qu     126116 E=     -393.0033030318 steps=  606 RMS= 0.60352E-03 Markov E=    -399.0766391     t=   512569.9
Qu     126117 E=     -399.0766815999 steps=  711 RMS= 0.85257E-03 Markov E=    -399.0766391     t=   512572.7
Qu     126118 E=     -399.8415849101 steps=  464 RMS= 0.97695E-03 Markov E=    -399.0766816     t=   512574.3
Qu     126119 E=     -387.2066392233 steps=  565 RMS= 0.95719E-03 Markov E=    -399.8415849     t=   512576.4
Qu     126120 E=     -389.9222367138 steps=  438 RMS= 0.98096E-03 Markov E=    -399.8415849     t=   512577.8
Qu     126121 E=     -382.1888956172 steps=  730 RMS= 0.62461E-03 Markov E=    -399.8415849     t=   512580.8
Qu     126122 E=     -392.4540322415 steps=  751 RMS= 0.91363E-03 Markov E=    -399.8415849     t=   512583.8
Qu     126123 E=     -397.0683913509 steps=  601 RMS= 0.95440E-03 Markov E=    -399.8415849     t=   512586.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126124  did not converge
Qu     126124 E=     -391.2828625866 steps=  980 RMS= 0.29458E-02 Markov E=    -399.8415849     t=   512590.6
Qu     126125 E=     -393.6995028022 steps= 1150 RMS= 0.65360E-03 Markov E=    -399.8415849     t=   512595.9
Qu     126126 E=     -385.3690606096 steps=  480 RMS= 0.68072E-03 Markov E=    -399.8415849     t=   512597.6
Qu     126127 E=     -399.7526693992 steps= 1130 RMS= 0.66192E-03 Markov E=    -399.8415849     t=   512602.6
Qu     126128 E=     -399.2975078982 steps=  638 RMS= 0.96125E-03 Markov E=    -399.7526694     t=   512605.0
Qu     126129 E=     -402.0240138008 steps=  637 RMS= 0.75295E-03 Markov E=    -399.2975079     t=   512607.5
WARNING - Quench  126130  did not converge
Qu     126130 E=  1455114.1964821350 steps=10000 RMS=  15.094     Markov E=    -402.0240138     t=   512662.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126131  did not converge
Qu     126131 E=  1548229.2646158630 steps= 9644 RMS= 0.26268E-01 Markov E=    -402.0240138     t=   512715.5
Qu     126132 E=     -372.2956026064 steps=  945 RMS= 0.67790E-03 Markov E=    -402.0240138     t=   512719.6
Qu     126133 E=     -400.4041023400 steps=  789 RMS= 0.64989E-03 Markov E=    -402.0240138     t=   512722.8
Qu     126134 E=     -400.9364970497 steps=  435 RMS= 0.63942E-03 Markov E=    -402.0240138     t=   512724.2
Qu     126135 E=     -400.4092932247 steps=  927 RMS= 0.94917E-03 Markov E=    -402.0240138     t=   512728.2
Qu     126136 E=     -387.2006769363 steps=  750 RMS= 0.93908E-03 Markov E=    -402.0240138     t=   512731.1
Qu     126137 E=     -402.0241454220 steps=  439 RMS= 0.95187E-03 Markov E=    -402.0240138     t=   512732.5
Qu     126138 E=     -402.0241648625 steps=  444 RMS= 0.73652E-03 Markov E=    -402.0241454     t=   512733.9
Qu     126139 E=     -402.0241624794 steps=  694 RMS= 0.64364E-03 Markov E=    -402.0241649     t=   512736.7
Qu     126140 E=     -383.6240177930 steps=  450 RMS= 0.88075E-03 Markov E=    -402.0241625     t=   512738.1
Qu     126141 E=     -396.2917031230 steps=  432 RMS= 0.90111E-03 Markov E=    -402.0241625     t=   512739.5
Qu     126142 E=     -402.0239887644 steps=  693 RMS= 0.90576E-03 Markov E=    -402.0241625     t=   512742.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126143  did not converge
Qu     126143 E=     -383.4398286264 steps=  995 RMS= 0.49916E-02 Markov E=    -402.0239888     t=   512746.5
Qu     126144 E=     -402.0343306332 steps=  692 RMS= 0.83716E-03 Markov E=    -402.0239888     t=   512749.2
Qu     126145 E=     -402.1479338497 steps=  521 RMS= 0.78891E-03 Markov E=    -402.0343306     t=   512751.1
WARNING - Quench  126146  did not converge
Qu     126146 E=  1338207.8817254710 steps=10000 RMS=  8.1573     Markov E=    -402.1479338     t=   512805.6
Qu     126147 E=     -387.7545596506 steps=  572 RMS= 0.93174E-03 Markov E=    -402.1479338     t=   512807.7
Qu     126148 E=     -395.2363975113 steps=  601 RMS= 0.81941E-03 Markov E=    -402.1479338     t=   512809.9
Qu     126149 E=     -394.3707556128 steps=  711 RMS= 0.92704E-03 Markov E=    -402.1479338     t=   512812.7
Qu     126150 E=     -395.5062505700 steps=  601 RMS= 0.99619E-03 Markov E=    -402.1479338     t=   512814.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     126151 E=     -402.1479330859 steps=  512 RMS= 0.99391E-03 Markov E=    -402.1479338     t=   512816.7
WARNING - Quench  126152  did not converge
Qu     126152 E=  1046660.5616212550 steps=10000 RMS=  2.3662     Markov E=    -402.1479331     t=   512871.2
Qu     126153 E=     -398.1496298605 steps=  478 RMS= 0.81725E-03 Markov E=    -402.1479331     t=   512872.8
Qu     126154 E=     -402.1382639394 steps=  392 RMS= 0.79318E-03 Markov E=    -402.1479331     t=   512874.0
Qu     126155 E=     -399.8055423326 steps=  466 RMS= 0.87685E-03 Markov E=    -402.1382639     t=   512875.5
Qu     126156 E=     -376.4173387798 steps=  863 RMS= 0.93973E-03 Markov E=    -402.1382639     t=   512879.2
Qu     126157 E=     -400.5677221465 steps=  513 RMS= 0.66482E-03 Markov E=    -402.1382639     t=   512880.9
Qu     126158 E=     -400.5677606712 steps=  432 RMS= 0.98041E-03 Markov E=    -400.5677221     t=   512882.3
Qu     126159 E=     -400.5675864536 steps=  577 RMS= 0.99849E-03 Markov E=    -400.5677607     t=   512884.4
Qu     126160 E=     -398.5126821689 steps=  457 RMS= 0.88112E-03 Markov E=    -400.5675865     t=   512886.0
Qu     126161 E=     -380.8422572654 steps=  667 RMS= 0.99077E-03 Markov E=    -400.5675865     t=   512888.5
Qu     126162 E=     -396.5934392918 steps=  421 RMS= 0.98484E-03 Markov E=    -400.5675865     t=   512889.8
Qu     126163 E=     -401.1521280983 steps=  639 RMS= 0.91267E-03 Markov E=    -400.5675865     t=   512892.3
Qu     126164 E=     -394.9801359202 steps=  787 RMS= 0.86533E-03 Markov E=    -401.1521281     t=   512895.5
Qu     126165 E=     -400.9421175580 steps=  574 RMS= 0.98205E-03 Markov E=    -401.1521281     t=   512897.7
Qu     126166 E=     -390.4508095999 steps=  550 RMS= 0.88094E-03 Markov E=    -400.9421176     t=   512899.6
Qu     126167 E=     -403.0890655141 steps=  614 RMS= 0.95566E-03 Markov E=    -400.9421176     t=   512901.9
Qu     126168 E=     3296.0710433374 steps= 1292 RMS= 0.47135E-03 Markov E=    -403.0890655     t=   512907.9
Qu     126169 E=     -387.4678315056 steps=  769 RMS= 0.98649E-03 Markov E=    -403.0890655     t=   512911.0
Qu     126170 E=     -397.6513182887 steps= 1041 RMS= 0.67063E-03 Markov E=    -403.0890655     t=   512915.7
Qu     126171 E=     -400.5038520989 steps=  763 RMS= 0.68586E-03 Markov E=    -403.0890655     t=   512918.9
Qu     126172 E=     -396.5607636653 steps=  620 RMS= 0.77556E-03 Markov E=    -403.0890655     t=   512921.4
Qu     126173 E=     -389.2663938764 steps=  749 RMS= 0.81603E-03 Markov E=    -403.0890655     t=   512924.4
Qu     126174 E=     -375.1967697886 steps= 1361 RMS= 0.92468E-03 Markov E=    -403.0890655     t=   512930.4
Qu     126175 E=     -390.8551417128 steps=  509 RMS= 0.94251E-03 Markov E=    -403.0890655     t=   512932.2
Qu     126176 E=     -399.8829440655 steps=  506 RMS= 0.78784E-03 Markov E=    -403.0890655     t=   512934.0
Qu     126177 E=     -379.6133593338 steps=  812 RMS= 0.96406E-03 Markov E=    -403.0890655     t=   512937.4
Qu     126178 E=   159461.6505967561 steps= 3531 RMS= 0.82722E-03 Markov E=    -403.0890655     t=   512956.4
Qu     126179 E=     -397.5750922503 steps=  600 RMS= 0.86005E-03 Markov E=    -403.0890655     t=   512958.7
Qu     126180 E=     -386.6655162629 steps=  717 RMS= 0.79440E-03 Markov E=    -403.0890655     t=   512961.8
Qu     126181 E=     -390.4567435339 steps=  628 RMS= 0.87567E-03 Markov E=    -403.0890655     t=   512964.2
Qu     126182 E=     -401.8526878271 steps=  718 RMS= 0.93120E-03 Markov E=    -403.0890655     t=   512967.2
Qu     126183 E=     -401.8526813239 steps=  435 RMS= 0.83934E-03 Markov E=    -401.8526878     t=   512968.6
Qu     126184 E=     -399.6908928301 steps=  406 RMS= 0.79311E-03 Markov E=    -401.8526813     t=   512969.9
Qu     126185 E=     -399.2670163137 steps=  471 RMS= 0.77597E-03 Markov E=    -401.8526813     t=   512971.5
Qu     126186 E=     -401.8527045696 steps=  690 RMS= 0.94535E-03 Markov E=    -401.8526813     t=   512974.3
Qu     126187 E=     -396.8589223282 steps=  786 RMS= 0.94296E-03 Markov E=    -401.8527046     t=   512977.7
Qu     126188 E=     3320.7608978603 steps=  663 RMS= 0.97753E-03 Markov E=    -401.8527046     t=   512980.3
Qu     126189 E=     -401.7666501847 steps=  489 RMS= 0.74140E-03 Markov E=    -401.8527046     t=   512982.0
Qu     126190 E=     -383.8928980355 steps=  843 RMS= 0.90523E-03 Markov E=    -401.7666502     t=   512985.6
Qu     126191 E=     -401.8519775207 steps=  940 RMS= 0.84988E-03 Markov E=    -401.7666502     t=   512989.9
Qu     126192 E=     2986.6024716274 steps=  802 RMS= 0.91599E-03 Markov E=    -401.8519775     t=   512993.3
Qu     126193 E=     -388.9896437917 steps=  770 RMS= 0.76542E-03 Markov E=    -401.8519775     t=   512996.5
Qu     126194 E=     -391.6358682900 steps=  625 RMS= 0.52209E-03 Markov E=    -401.8519775     t=   512998.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126195  did not converge
Qu     126195 E=     -382.8804489667 steps=  991 RMS= 0.10661E-01 Markov E=    -401.8519775     t=   513003.4
Qu     126196 E=     -405.2590222414 steps=  437 RMS= 0.68312E-03 Markov E=    -401.8519775     t=   513004.8
Qu     126197 E=     -399.2670038342 steps=  678 RMS= 0.84141E-03 Markov E=    -405.2590222     t=   513007.5
Qu     126198 E=     -386.5361422982 steps=  822 RMS= 0.42892E-03 Markov E=    -405.2590222     t=   513010.9
Qu     126199 E=     -396.3681540000 steps=  499 RMS= 0.59152E-03 Markov E=    -405.2590222     t=   513012.6
Qu     126200 E=     -399.3128636184 steps=  577 RMS= 0.86060E-03 Markov E=    -405.2590222     t=   513014.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126201 E=     -386.6382573638 steps=  963 RMS= 0.67604E-03 Markov E=    -405.2590222     t=   513018.9
Qu     126202 E=     -395.1617394380 steps=  683 RMS= 0.62955E-03 Markov E=    -405.2590222     t=   513021.6
Qu     126203 E=     -401.8526250765 steps=  726 RMS= 0.67403E-03 Markov E=    -405.2590222     t=   513024.6
Qu     126204 E=     -391.6961804060 steps=  561 RMS= 0.83466E-03 Markov E=    -405.2590222     t=   513026.7
Qu     126205 E=     -392.9373031931 steps=  751 RMS= 0.68544E-03 Markov E=    -405.2590222     t=   513029.8
Qu     126206 E=     -395.4640262026 steps=  519 RMS= 0.99262E-03 Markov E=    -405.2590222     t=   513031.6
Qu     126207 E=     2981.2733944026 steps=  839 RMS= 0.69740E-03 Markov E=    -405.2590222     t=   513035.2
Qu     126208 E=     -401.4017947515 steps=  436 RMS= 0.70779E-03 Markov E=    -405.2590222     t=   513036.6
Qu     126209 E=     -399.8257468567 steps=  851 RMS= 0.82662E-03 Markov E=    -405.2590222     t=   513040.5
Qu     126210 E=     -399.2669487748 steps=  452 RMS= 0.94331E-03 Markov E=    -405.2590222     t=   513041.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126211  did not converge
Qu     126211 E=  1057468.6086495430 steps= 9630 RMS= 0.10658E-01 Markov E=    -405.2590222     t=   513095.9
Qu     126212 E=     3299.4119608824 steps=  726 RMS= 0.73329E-03 Markov E=    -405.2590222     t=   513098.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126213  did not converge
Qu     126213 E=     -375.6257512180 steps=  989 RMS= 0.12844E-01 Markov E=    -405.2590222     t=   513103.2
Qu     126214 E=     -393.0779840864 steps=  478 RMS= 0.87011E-03 Markov E=    -405.2590222     t=   513104.8
Qu     126215 E=     -399.2669425763 steps=  417 RMS= 0.98370E-03 Markov E=    -405.2590222     t=   513106.1
Qu     126216 E=     -395.7278362727 steps=  572 RMS= 0.99931E-03 Markov E=    -405.2590222     t=   513108.2
Qu     126217 E=     -395.4423935371 steps=  680 RMS= 0.95036E-03 Markov E=    -405.2590222     t=   513110.9
Qu     126218 E=     -401.9354017390 steps=  668 RMS= 0.87414E-03 Markov E=    -405.2590222     t=   513113.6
Qu     126219 E=     -401.4017588271 steps=  420 RMS= 0.90696E-03 Markov E=    -405.2590222     t=   513114.9
Qu     126220 E=     -392.8026265487 steps=  644 RMS= 0.87518E-03 Markov E=    -405.2590222     t=   513117.4
Qu     126221 E=     -396.5495456473 steps=  735 RMS= 0.86301E-03 Markov E=    -405.2590222     t=   513120.4
Qu     126222 E=     -391.9477587175 steps=  659 RMS= 0.88005E-03 Markov E=    -405.2590222     t=   513123.0
Qu     126223 E=     -405.2590232800 steps=  345 RMS= 0.97256E-03 Markov E=    -405.2590222     t=   513124.0
Qu     126224 E=     -395.8080537318 steps=  404 RMS= 0.99744E-03 Markov E=    -405.2590233     t=   513125.2
WARNING - Quench  126225  did not converge
Qu     126225 E=  1454359.6643697470 steps=10000 RMS=  22.765     Markov E=    -405.2590233     t=   513182.1
WARNING - Quench  126226  did not converge
Qu     126226 E=  1454371.2990059150 steps=10000 RMS=  30.175     Markov E=    -405.2590233     t=   513238.1
Qu     126227 E=     -405.2590260087 steps=  374 RMS= 0.83310E-03 Markov E=    -405.2590233     t=   513239.3
Qu     126228 E=     -405.2590257109 steps=  395 RMS= 0.98356E-03 Markov E=    -405.2590260     t=   513240.5
Qu     126229 E=     -405.2590310230 steps=  383 RMS= 0.86415E-03 Markov E=    -405.2590257     t=   513241.6
Qu     126230 E=     -405.2589780953 steps=  446 RMS= 0.95535E-03 Markov E=    -405.2590310     t=   513243.0
Qu     126231 E=     -390.6679850144 steps=  931 RMS= 0.98313E-03 Markov E=    -405.2589781     t=   513247.0
Qu     126232 E=     -396.1278765514 steps=  817 RMS= 0.97392E-03 Markov E=    -405.2589781     t=   513250.5
Qu     126233 E=     -405.2588019233 steps=  438 RMS= 0.72812E-03 Markov E=    -405.2589781     t=   513251.9
WARNING - Quench  126234  did not converge
Qu     126234 E=  1666597.0908577290 steps=10000 RMS=  2.7355     Markov E=    -405.2588019     t=   513307.1
WARNING - Quench  126235  did not converge
Qu     126235 E=  1338222.2657669610 steps=10000 RMS=  3.2073     Markov E=    -405.2588019     t=   513362.9
Qu     126236 E=     -397.2309256818 steps=  865 RMS= 0.89513E-03 Markov E=    -405.2588019     t=   513366.5
Qu     126237 E=     -386.4526299589 steps=  703 RMS= 0.90286E-03 Markov E=    -405.2588019     t=   513369.2
WARNING - Quench  126238  did not converge
Qu     126238 E=  1442189.5785121050 steps=10000 RMS=  2.0439     Markov E=    -405.2588019     t=   513424.7
Qu     126239 E=     -392.5397219657 steps=  986 RMS= 0.99051E-03 Markov E=    -405.2588019     t=   513429.0
Qu     126240 E=     -389.4287603223 steps= 1100 RMS= 0.93567E-03 Markov E=    -405.2588019     t=   513434.1
Qu     126241 E=     -403.0891006462 steps=  882 RMS= 0.76299E-03 Markov E=    -405.2588019     t=   513438.1
Qu     126242 E=     -401.4019278324 steps=  579 RMS= 0.84947E-03 Markov E=    -405.2588019     t=   513440.2
Qu     126243 E=     -391.9646097931 steps=  619 RMS= 0.85874E-03 Markov E=    -405.2588019     t=   513442.6
Qu     126244 E=     -401.8526215830 steps=  581 RMS= 0.96864E-03 Markov E=    -405.2588019     t=   513444.8
Qu     126245 E=     -396.2491715652 steps=  387 RMS= 0.97650E-03 Markov E=    -405.2588019     t=   513446.0
Qu     126246 E=     -399.2670211008 steps=  584 RMS= 0.84640E-03 Markov E=    -405.2588019     t=   513448.2
Qu     126247 E=     -388.9451000792 steps=  645 RMS= 0.94094E-03 Markov E=    -405.2588019     t=   513450.8
Qu     126248 E=     -389.5029198682 steps=  705 RMS= 0.99970E-03 Markov E=    -405.2588019     t=   513453.6
Qu     126249 E=     -402.5659348692 steps=  795 RMS= 0.94005E-03 Markov E=    -405.2588019     t=   513457.0
Qu     126250 E=     -404.7903622780 steps=  459 RMS= 0.62540E-03 Markov E=    -405.2588019     t=   513458.5
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     126251 E=     -399.4151139528 steps=  464 RMS= 0.88787E-03 Markov E=    -405.2588019     t=   513460.1
Qu     126252 E=     -399.8257466848 steps=  759 RMS= 0.64937E-03 Markov E=    -405.2588019     t=   513463.4
Qu     126253 E=     -395.4713942961 steps=  857 RMS= 0.82968E-03 Markov E=    -405.2588019     t=   513467.0
Qu     126254 E=     -401.4018027588 steps=  430 RMS= 0.94336E-03 Markov E=    -405.2588019     t=   513468.4
Qu     126255 E=     -401.3746599454 steps=  625 RMS= 0.93887E-03 Markov E=    -405.2588019     t=   513470.9
Qu     126256 E=     -395.3004421710 steps=  721 RMS= 0.97026E-03 Markov E=    -405.2588019     t=   513473.9
Qu     126257 E=     -396.3718929213 steps=  788 RMS= 0.69737E-03 Markov E=    -405.2588019     t=   513477.3
Qu     126258 E=     -399.2365357413 steps=  544 RMS= 0.88753E-03 Markov E=    -405.2588019     t=   513479.3
Qu     126259 E=     -395.7275868760 steps=  632 RMS= 0.97847E-03 Markov E=    -405.2588019     t=   513481.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126260  did not converge
Qu     126260 E=     -390.9254645355 steps=  989 RMS= 0.23665     Markov E=    -405.2588019     t=   513486.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126261  did not converge
Qu     126261 E=     -403.1088290103 steps=  990 RMS= 0.65058E-02 Markov E=    -405.2588019     t=   513490.8
Qu     126262 E=     -400.9234634869 steps=  463 RMS= 0.91456E-03 Markov E=    -405.2588019     t=   513492.4
Qu     126263 E=     -392.5594952209 steps=  605 RMS= 0.99461E-03 Markov E=    -405.2588019     t=   513494.7
Qu     126264 E=     -400.9223580150 steps=  422 RMS= 0.96625E-03 Markov E=    -405.2588019     t=   513496.0
Qu     126265 E=     -396.4795167826 steps=  878 RMS= 0.47183E-03 Markov E=    -405.2588019     t=   513500.0
Qu     126266 E=     -398.2210408548 steps=  545 RMS= 0.89230E-03 Markov E=    -405.2588019     t=   513502.0
Qu     126267 E=     -395.8077039566 steps=  651 RMS= 0.99408E-03 Markov E=    -405.2588019     t=   513504.6
Qu     126268 E=     -401.8526713936 steps=  708 RMS= 0.98877E-03 Markov E=    -405.2588019     t=   513507.5
Qu     126269 E=     -400.9262234070 steps=  442 RMS= 0.84769E-03 Markov E=    -405.2588019     t=   513508.9
Qu     126270 E=     -405.2590129044 steps=  363 RMS= 0.99688E-03 Markov E=    -405.2588019     t=   513510.0
Qu     126271 E=     -381.8390452095 steps=  545 RMS= 0.80701E-03 Markov E=    -405.2590129     t=   513512.0
Qu     126272 E=     -401.4018333564 steps=  573 RMS= 0.76873E-03 Markov E=    -405.2590129     t=   513514.1
Qu     126273 E=   159372.0378279440 steps= 4230 RMS= 0.98530E-03 Markov E=    -405.2590129     t=   513537.3
Qu     126274 E=     -404.5773986753 steps=  465 RMS= 0.92982E-03 Markov E=    -405.2590129     t=   513538.9
Qu     126275 E=     -397.4128421029 steps=  753 RMS= 0.68984E-03 Markov E=    -404.5773987     t=   513542.0
Qu     126276 E=     -391.1339257451 steps=  959 RMS= 0.66798E-03 Markov E=    -404.5773987     t=   513546.3
Qu     126277 E=     -395.3286987884 steps=  521 RMS= 0.93774E-03 Markov E=    -404.5773987     t=   513548.2
Qu     126278 E=     -370.7764163198 steps=  500 RMS= 0.85649E-03 Markov E=    -404.5773987     t=   513549.9
Qu     126279 E=     -390.5585364224 steps=  721 RMS= 0.68088E-03 Markov E=    -404.5773987     t=   513552.8
Qu     126280 E=     -390.8797781940 steps=  504 RMS= 0.99694E-03 Markov E=    -404.5773987     t=   513554.6
Qu     126281 E=     -398.5018874033 steps=  486 RMS= 0.91073E-03 Markov E=    -404.5773987     t=   513556.3
Qu     126282 E=     -385.4101794466 steps=  734 RMS= 0.96685E-03 Markov E=    -404.5773987     t=   513559.4
Qu     126283 E=     -401.8526228975 steps=  714 RMS= 0.97176E-03 Markov E=    -404.5773987     t=   513562.3
Qu     126284 E=     -401.8526004142 steps=  445 RMS= 0.90266E-03 Markov E=    -404.5773987     t=   513563.8
Qu     126285 E=     -400.5891299724 steps=  472 RMS= 0.86547E-03 Markov E=    -404.5773987     t=   513565.4
WARNING - Quench  126286  did not converge
Qu     126286 E=   912843.3930710637 steps=10000 RMS=  1.7662     Markov E=    -404.5773987     t=   513620.5
Qu     126287 E=     -401.4711953861 steps=  443 RMS= 0.96228E-03 Markov E=    -404.5773987     t=   513621.9
Qu     126288 E=     -397.4767819221 steps=  681 RMS= 0.85508E-03 Markov E=    -404.5773987     t=   513624.6
Qu     126289 E=     -396.2255854918 steps=  718 RMS= 0.94242E-03 Markov E=    -404.5773987     t=   513627.5
WARNING - Quench  126290  did not converge
Qu     126290 E=   919929.3520653168 steps=10000 RMS= 0.41086     Markov E=    -404.5773987     t=   513683.4
Qu     126291 E=     -393.0048131261 steps=  939 RMS= 0.62166E-03 Markov E=    -404.5773987     t=   513687.4
Qu     126292 E=     -405.2590208133 steps=  654 RMS= 0.86015E-03 Markov E=    -404.5773987     t=   513690.0
Qu     126293 E=     -401.8526983223 steps=  666 RMS= 0.91642E-03 Markov E=    -405.2590208     t=   513692.8
Qu     126294 E=     -381.4674814866 steps=  929 RMS= 0.97909E-03 Markov E=    -405.2590208     t=   513697.0
Qu     126295 E=     -403.4834990735 steps=  515 RMS= 0.93577E-03 Markov E=    -405.2590208     t=   513698.8
Qu     126296 E=     -403.4834588401 steps=  375 RMS= 0.69021E-03 Markov E=    -403.4834991     t=   513699.9
Qu     126297 E=     -403.4834299603 steps=  338 RMS= 0.99459E-03 Markov E=    -403.4834588     t=   513700.9
Qu     126298 E=     -403.4834047231 steps=  438 RMS= 0.67594E-03 Markov E=    -403.4834300     t=   513702.3
Qu     126299 E=     -393.5002012865 steps=  975 RMS= 0.86989E-03 Markov E=    -403.4834047     t=   513706.6
Qu     126300 E=     -394.4553905588 steps=  863 RMS= 0.76676E-03 Markov E=    -403.4834047     t=   513710.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     126301 E=   146257.8753673809 steps= 4892 RMS= 0.63006E-03 Markov E=    -403.4834047     t=   513736.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126302  did not converge
Qu     126302 E=     -380.1046417520 steps=  977 RMS= 0.84616E-01 Markov E=    -403.4834047     t=   513741.1
Qu     126303 E=     -397.4044956569 steps=  834 RMS= 0.67887E-03 Markov E=    -403.4834047     t=   513744.8
Qu     126304 E=     -392.9023732639 steps=  536 RMS= 0.99683E-03 Markov E=    -403.4834047     t=   513746.7
Qu     126305 E=     -403.4834742574 steps=  461 RMS= 0.88803E-03 Markov E=    -403.4834047     t=   513748.2
Qu     126306 E=     -403.4833584639 steps=  440 RMS= 0.89071E-03 Markov E=    -403.4834743     t=   513749.7
Qu     126307 E=     -386.1168812645 steps=  721 RMS= 0.66987E-03 Markov E=    -403.4833585     t=   513752.6
Qu     126308 E=     -394.9725799824 steps=  636 RMS= 0.66069E-03 Markov E=    -403.4833585     t=   513755.1
Qu     126309 E=     -394.0862211565 steps=  693 RMS= 0.85832E-03 Markov E=    -403.4833585     t=   513757.8
Qu     126310 E=     -392.5796027584 steps=  725 RMS= 0.77231E-03 Markov E=    -403.4833585     t=   513760.8
Qu     126311 E=     -399.5338419334 steps=  406 RMS= 0.99840E-03 Markov E=    -403.4833585     t=   513762.0
WARNING - Quench  126312  did not converge
Qu     126312 E=   912845.9752553540 steps=10000 RMS=  1.1578     Markov E=    -403.4833585     t=   513817.0
Qu     126313 E=     -386.3863617103 steps=  828 RMS= 0.84193E-03 Markov E=    -403.4833585     t=   513820.5
Qu     126314 E=     -403.4680912886 steps=  464 RMS= 0.99896E-03 Markov E=    -403.4833585     t=   513822.0
Qu     126315 E=     -395.0861458917 steps=  812 RMS= 0.67170E-03 Markov E=    -403.4680913     t=   513825.5
WARNING - Quench  126316  did not converge
Qu     126316 E=   970747.9053858634 steps=10000 RMS=  3.6225     Markov E=    -403.4680913     t=   513880.4
Qu     126317 E=     -382.5472037882 steps=  632 RMS= 0.98490E-03 Markov E=    -403.4680913     t=   513882.8
Qu     126318 E=     -393.6639461400 steps=  730 RMS= 0.85648E-03 Markov E=    -403.4680913     t=   513885.8
Qu     126319 E=     -387.6452847158 steps= 1016 RMS= 0.93556E-03 Markov E=    -403.4680913     t=   513890.5
Qu     126320 E=     -402.6924012081 steps=  550 RMS= 0.75205E-03 Markov E=    -403.4680913     t=   513892.5
Qu     126321 E=     -379.2035722241 steps=  778 RMS= 0.84070E-03 Markov E=    -402.6924012     t=   513895.8
Qu     126322 E=     -400.3708684121 steps=  671 RMS= 0.88212E-03 Markov E=    -402.6924012     t=   513898.6
Qu     126323 E=     -390.9889418947 steps=  759 RMS= 0.89405E-03 Markov E=    -402.6924012     t=   513901.7
Qu     126324 E=     -398.5348168530 steps=  396 RMS= 0.91571E-03 Markov E=    -402.6924012     t=   513902.9
Qu     126325 E=     -383.3931352999 steps=  831 RMS= 0.82652E-03 Markov E=    -402.6924012     t=   513906.6
Qu     126326 E=     -402.6923872375 steps=  419 RMS= 0.98425E-03 Markov E=    -402.6924012     t=   513907.9
Qu     126327 E=     -396.4360365554 steps=  448 RMS= 0.74790E-03 Markov E=    -402.6923872     t=   513909.3
Qu     126328 E=     -387.2388770872 steps=  614 RMS= 0.98173E-03 Markov E=    -402.6923872     t=   513911.6
Qu     126329 E=     -393.8962246457 steps=  603 RMS= 0.95020E-03 Markov E=    -402.6923872     t=   513913.9
Qu     126330 E=     -397.4614759455 steps=  836 RMS= 0.73762E-03 Markov E=    -402.6923872     t=   513917.6
WARNING - Quench  126331  did not converge
Qu     126331 E=   919926.2441349813 steps=10000 RMS=  2.8278     Markov E=    -402.6923872     t=   513973.3
Qu     126332 E=     -398.7446816435 steps=  702 RMS= 0.84383E-03 Markov E=    -402.6923872     t=   513976.1
Qu     126333 E=     -398.5347318895 steps=  480 RMS= 0.97590E-03 Markov E=    -402.6923872     t=   513977.8
Qu     126334 E=     -399.2589480052 steps=  741 RMS= 0.96382E-03 Markov E=    -402.6923872     t=   513980.9
Qu     126335 E=     -402.6923621246 steps=  380 RMS= 0.93512E-03 Markov E=    -402.6923872     t=   513982.0
Qu     126336 E=     -393.4938269738 steps=  781 RMS= 0.84108E-03 Markov E=    -402.6923621     t=   513985.3
Qu     126337 E=     -388.9987404814 steps=  680 RMS= 0.90688E-03 Markov E=    -402.6923621     t=   513988.1
Qu     126338 E=     -397.5425590885 steps=  834 RMS= 0.95901E-03 Markov E=    -402.6923621     t=   513991.7
Qu     126339 E=     -395.5416487373 steps=  733 RMS= 0.72400E-03 Markov E=    -402.6923621     t=   513994.8
Qu     126340 E=     -402.6920402960 steps=  462 RMS= 0.93230E-03 Markov E=    -402.6923621     t=   513996.4
Qu     126341 E=     -397.3755600776 steps=  929 RMS= 0.76727E-03 Markov E=    -402.6920403     t=   514000.4
Qu     126342 E=     -385.3565763937 steps=  895 RMS= 0.91311E-03 Markov E=    -402.6920403     t=   514004.3
Qu     126343 E=     -402.6923534794 steps=  469 RMS= 0.86102E-03 Markov E=    -402.6920403     t=   514005.9
WARNING - Quench  126344  did not converge
Qu     126344 E=   941440.7393513208 steps=10000 RMS=  1.6682     Markov E=    -402.6923535     t=   514059.5
Qu     126345 E=     -398.5348118139 steps=  513 RMS= 0.98114E-03 Markov E=    -402.6923535     t=   514061.3
Qu     126346 E=     -391.9821443097 steps=  500 RMS= 0.88412E-03 Markov E=    -402.6923535     t=   514063.0
Qu     126347 E=     2093.3118645674 steps=  673 RMS= 0.93623E-03 Markov E=    -402.6923535     t=   514065.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126348  did not converge
Qu     126348 E=     -387.8849870436 steps=  987 RMS= 0.58291     Markov E=    -402.6923535     t=   514070.1
Qu     126349 E=     -401.9350868138 steps=  772 RMS= 0.84033E-03 Markov E=    -402.6923535     t=   514073.4
Qu     126350 E=     -390.8875279498 steps=  745 RMS= 0.86960E-03 Markov E=    -402.6923535     t=   514076.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     126351 E=     -375.8474842863 steps=  710 RMS= 0.88322E-03 Markov E=    -402.6923535     t=   514079.5
Qu     126352 E=     2924.4333638837 steps=  761 RMS= 0.79798E-03 Markov E=    -402.6923535     t=   514082.7
Qu     126353 E=     -403.0129972688 steps=  673 RMS= 0.75571E-03 Markov E=    -402.6923535     t=   514085.5
Qu     126354 E=     -395.3293949293 steps=  488 RMS= 0.98004E-03 Markov E=    -403.0129973     t=   514087.2
WARNING - Quench  126355  did not converge
Qu     126355 E=  1014862.8871201470 steps=10000 RMS=  1.8525     Markov E=    -403.0129973     t=   514144.0
Qu     126356 E=     -381.1180254207 steps=  827 RMS= 0.91530E-03 Markov E=    -403.0129973     t=   514147.5
Qu     126357 E=     -394.1525381733 steps=  600 RMS= 0.76776E-03 Markov E=    -403.0129973     t=   514149.8
Qu     126358 E=     -375.3058408738 steps=  649 RMS= 0.62543E-03 Markov E=    -403.0129973     t=   514152.4
Qu     126359 E=     4020.9814169498 steps=  802 RMS= 0.97983E-03 Markov E=    -403.0129973     t=   514155.8
Qu     126360 E=     -400.8768897226 steps=  565 RMS= 0.97480E-03 Markov E=    -403.0129973     t=   514157.9
Qu     126361 E=     -402.4520344384 steps=  422 RMS= 0.89653E-03 Markov E=    -400.8768897     t=   514159.3
Qu     126362 E=     -399.1112814947 steps=  420 RMS= 0.98394E-03 Markov E=    -402.4520344     t=   514160.6
Qu     126363 E=     -402.6252405135 steps=  696 RMS= 0.75944E-03 Markov E=    -402.4520344     t=   514163.5
Qu     126364 E=     -378.0586821339 steps=  613 RMS= 0.90042E-03 Markov E=    -402.6252405     t=   514165.9
Qu     126365 E=     -386.3627942372 steps=  839 RMS= 0.93517E-03 Markov E=    -402.6252405     t=   514169.5
Qu     126366 E=     -367.8412850322 steps=  878 RMS= 0.84352E-03 Markov E=    -402.6252405     t=   514173.4
Qu     126367 E=     -402.4520404778 steps=  411 RMS= 0.77663E-03 Markov E=    -402.6252405     t=   514174.7
Qu     126368 E=     -402.4520307119 steps=  367 RMS= 0.94149E-03 Markov E=    -402.4520405     t=   514175.8
Qu     126369 E=     -397.4273020963 steps=  577 RMS= 0.93556E-03 Markov E=    -402.4520307     t=   514178.0
Qu     126370 E=     -402.4520451226 steps=  440 RMS= 0.87873E-03 Markov E=    -402.4520307     t=   514179.4
Qu     126371 E=     -395.7493604758 steps=  462 RMS= 0.89916E-03 Markov E=    -402.4520451     t=   514181.0
Qu     126372 E=     -402.4520457295 steps=  522 RMS= 0.88832E-03 Markov E=    -402.4520451     t=   514182.8
Qu     126373 E=     -400.8768866408 steps=  462 RMS= 0.78211E-03 Markov E=    -402.4520457     t=   514184.4
Qu     126374 E=     -402.4520312852 steps=  471 RMS= 0.99147E-03 Markov E=    -402.4520457     t=   514186.0
Qu     126375 E=     -402.4520295861 steps=  429 RMS= 0.94252E-03 Markov E=    -402.4520313     t=   514187.4
Qu     126376 E=     -403.5836735815 steps=  352 RMS= 0.94087E-03 Markov E=    -402.4520296     t=   514188.4
Qu     126377 E=     -401.3805777138 steps=  461 RMS= 0.99549E-03 Markov E=    -403.5836736     t=   514190.0
Qu     126378 E=     -403.5836764828 steps=  403 RMS= 0.90357E-03 Markov E=    -403.5836736     t=   514191.2
Qu     126379 E=     -403.5836712999 steps=  321 RMS= 0.90773E-03 Markov E=    -403.5836765     t=   514192.1
Qu     126380 E=     3273.9540808838 steps=  814 RMS= 0.59765E-03 Markov E=    -403.5836713     t=   514195.7
Qu     126381 E=     -404.4104925098 steps=  400 RMS= 0.85320E-03 Markov E=    -403.5836713     t=   514196.9
Qu     126382 E=     -385.8543137230 steps=  799 RMS= 0.91843E-03 Markov E=    -404.4104925     t=   514200.2
Qu     126383 E=     -403.5698001349 steps=  964 RMS= 0.97446E-03 Markov E=    -404.4104925     t=   514204.6
Qu     126384 E=     -404.4104906217 steps=  400 RMS= 0.79455E-03 Markov E=    -404.4104925     t=   514205.9
Qu     126385 E=     -399.0328047957 steps=  778 RMS= 0.79786E-03 Markov E=    -404.4104906     t=   514209.3
Qu     126386 E=     -398.1279213557 steps=  315 RMS= 0.84879E-03 Markov E=    -404.4104906     t=   514210.1
Qu     126387 E=     -404.4105047578 steps=  375 RMS= 0.96946E-03 Markov E=    -404.4104906     t=   514211.3
Qu     126388 E=     -385.8705034710 steps=  775 RMS= 0.83841E-03 Markov E=    -404.4105048     t=   514214.4
Qu     126389 E=     -400.3876579205 steps=  464 RMS= 0.78291E-03 Markov E=    -404.4105048     t=   514215.9
Qu     126390 E=     -392.9728532505 steps=  439 RMS= 0.81458E-03 Markov E=    -404.4105048     t=   514217.4
Qu     126391 E=     -397.3901901141 steps=  883 RMS= 0.52888E-03 Markov E=    -404.4105048     t=   514221.2
Qu     126392 E=     -403.5694361999 steps=  277 RMS= 0.97580E-03 Markov E=    -404.4105048     t=   514221.9
Qu     126393 E=     -395.0207761218 steps=  603 RMS= 0.93492E-03 Markov E=    -403.5694362     t=   514224.2
Qu     126394 E=     2086.7871550921 steps=  598 RMS= 0.78391E-03 Markov E=    -403.5694362     t=   514226.5
Qu     126395 E=     -403.5694523600 steps=  432 RMS= 0.86757E-03 Markov E=    -403.5694362     t=   514227.9
Qu     126396 E=     -372.1320361803 steps=  871 RMS= 0.98150E-03 Markov E=    -403.5694524     t=   514231.6
Qu     126397 E=     -404.4104860663 steps=  468 RMS= 0.94948E-03 Markov E=    -403.5694524     t=   514233.2
Qu     126398 E=     -400.5288479042 steps=  920 RMS= 0.82196E-03 Markov E=    -404.4104861     t=   514237.3
Qu     126399 E=     -377.7875241336 steps=  704 RMS= 0.96191E-03 Markov E=    -404.4104861     t=   514240.3
Qu     126400 E=     -386.9202344849 steps=  699 RMS= 0.66949E-03 Markov E=    -404.4104861     t=   514243.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126401  did not converge
Qu     126401 E=   555674.1462881912 steps= 6466 RMS= 0.16514E-01 Markov E=    -404.4104861     t=   514279.9
Qu     126402 E=     -393.8513536029 steps=  680 RMS= 0.86365E-03 Markov E=    -404.4104861     t=   514282.7
Qu     126403 E=     -400.4078354759 steps=  412 RMS= 0.98612E-03 Markov E=    -404.4104861     t=   514284.0
Qu     126404 E=     -404.4105014767 steps=  319 RMS= 0.93800E-03 Markov E=    -404.4104861     t=   514284.9
Qu     126405 E=     -394.3338402553 steps=  716 RMS= 0.91808E-03 Markov E=    -404.4105015     t=   514287.9
Qu     126406 E=     -389.1348398788 steps=  792 RMS= 0.65347E-03 Markov E=    -404.4105015     t=   514291.3
Qu     126407 E=     -404.4104914969 steps=  407 RMS= 0.97586E-03 Markov E=    -404.4105015     t=   514292.6
Qu     126408 E=     -397.7541942167 steps=  777 RMS= 0.92891E-03 Markov E=    -404.4104915     t=   514295.9
Qu     126409 E=     -404.4105026861 steps=  339 RMS= 0.95013E-03 Markov E=    -404.4104915     t=   514296.9
Qu     126410 E=     -404.4104983919 steps=  652 RMS= 0.78469E-03 Markov E=    -404.4105027     t=   514299.6
Qu     126411 E=     -401.0112764267 steps=  565 RMS= 0.97199E-03 Markov E=    -404.4104984     t=   514301.7
Qu     126412 E=     -393.0462443217 steps=  675 RMS= 0.90598E-03 Markov E=    -404.4104984     t=   514304.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126413  did not converge
Qu     126413 E=   600048.2783622759 steps= 6498 RMS= 0.59167E-02 Markov E=    -404.4104984     t=   514342.0
Qu     126414 E=     -378.7880959695 steps=  889 RMS= 0.85306E-03 Markov E=    -404.4104984     t=   514345.8
Qu     126415 E=     -403.5694500741 steps=  335 RMS= 0.98090E-03 Markov E=    -404.4104984     t=   514346.7
Qu     126416 E=     -403.5694600529 steps=  359 RMS= 0.66435E-03 Markov E=    -403.5694501     t=   514347.8
Qu     126417 E=     -393.5738609050 steps=  372 RMS= 0.98449E-03 Markov E=    -403.5694601     t=   514348.9
Qu     126418 E=     -395.8303093889 steps=  702 RMS= 0.95689E-03 Markov E=    -403.5694601     t=   514351.8
Qu     126419 E=     -385.9863138786 steps=  583 RMS= 0.99842E-03 Markov E=    -403.5694601     t=   514354.0
Qu     126420 E=     -390.6713616708 steps=  497 RMS= 0.97596E-03 Markov E=    -403.5694601     t=   514355.7
Qu     126421 E=     -403.5694662572 steps=  523 RMS= 0.98300E-03 Markov E=    -403.5694601     t=   514357.6
Qu     126422 E=     -403.1319832891 steps=  590 RMS= 0.87588E-03 Markov E=    -403.5694663     t=   514359.9
Qu     126423 E=     -404.4105019182 steps=  475 RMS= 0.97200E-03 Markov E=    -403.5694663     t=   514361.6
Qu     126424 E=     -404.4105853715 steps=  542 RMS= 0.99871E-03 Markov E=    -404.4105019     t=   514363.6
Qu     126425 E=     -387.9446567079 steps=  457 RMS= 0.98820E-03 Markov E=    -404.4105854     t=   514365.1
Qu     126426 E=     -401.5332697513 steps=  383 RMS= 0.93564E-03 Markov E=    -404.4105854     t=   514366.3
Qu     126427 E=     -401.1013860205 steps=  621 RMS= 0.92293E-03 Markov E=    -404.4105854     t=   514368.7
Qu     126428 E=     -396.2561501078 steps=  716 RMS= 0.93575E-03 Markov E=    -404.4105854     t=   514371.7
Qu     126429 E=     -394.9923425452 steps=  458 RMS= 0.79148E-03 Markov E=    -404.4105854     t=   514373.2
Qu     126430 E=     -403.5694650084 steps=  429 RMS= 0.83691E-03 Markov E=    -404.4105854     t=   514374.6
Qu     126431 E=     -404.4105033797 steps=  400 RMS= 0.89850E-03 Markov E=    -403.5694650     t=   514375.9
Qu     126432 E=     -392.0801247830 steps=  996 RMS= 0.63972E-03 Markov E=    -404.4105034     t=   514380.2
Qu     126433 E=     -401.4368457252 steps=  611 RMS= 0.98892E-03 Markov E=    -404.4105034     t=   514382.6
Qu     126434 E=     -388.7000047380 steps=  809 RMS= 0.59735E-03 Markov E=    -404.4105034     t=   514386.0
Qu     126435 E=     2983.3055156921 steps=  657 RMS= 0.99627E-03 Markov E=    -404.4105034     t=   514388.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126436  did not converge
Qu     126436 E=     -404.4102482205 steps=  989 RMS= 0.44841E-02 Markov E=    -404.4105034     t=   514393.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126437  did not converge
Qu     126437 E=   556468.5671983027 steps= 6081 RMS= 0.15617E-02 Markov E=    -404.4102482     t=   514426.6
Qu     126438 E=     -404.4105113518 steps=  591 RMS= 0.84716E-03 Markov E=    -404.4102482     t=   514428.9
Qu     126439 E=     -403.5689607459 steps=  410 RMS= 0.83263E-03 Markov E=    -404.4105114     t=   514430.2
Qu     126440 E=     -403.5689486106 steps=  318 RMS= 0.74102E-03 Markov E=    -403.5689607     t=   514431.1
Qu     126441 E=     -403.5689604625 steps=  686 RMS= 0.93473E-03 Markov E=    -403.5689486     t=   514434.0
Qu     126442 E=     -394.9037921429 steps=  806 RMS= 0.72562E-03 Markov E=    -403.5689605     t=   514437.4
Qu     126443 E=     -380.7529914773 steps=  838 RMS= 0.96015E-03 Markov E=    -403.5689605     t=   514441.1
Qu     126444 E=     -402.4619661230 steps=  398 RMS= 0.95315E-03 Markov E=    -403.5689605     t=   514442.4
Qu     126445 E=     -403.5691917735 steps=  836 RMS= 0.88825E-03 Markov E=    -403.5689605     t=   514446.1
Qu     126446 E=     -403.5689319277 steps=  353 RMS= 0.96901E-03 Markov E=    -403.5691918     t=   514447.2
Qu     126447 E=     -381.0014765725 steps=  602 RMS= 0.83039E-03 Markov E=    -403.5689319     t=   514449.4
Qu     126448 E=     -400.1076032526 steps=  896 RMS= 0.85526E-03 Markov E=    -403.5689319     t=   514453.5
Qu     126449 E=     -390.4987474167 steps= 1067 RMS= 0.92768E-03 Markov E=    -400.1076033     t=   514458.3
Qu     126450 E=     -395.0575112911 steps=  742 RMS= 0.72016E-03 Markov E=    -400.1076033     t=   514461.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     126451 E=     -374.1055603534 steps=  720 RMS= 0.76512E-03 Markov E=    -400.1076033     t=   514464.4
Qu     126452 E=     -380.5240082276 steps=  953 RMS= 0.91376E-03 Markov E=    -400.1076033     t=   514468.6
Qu     126453 E=     -393.1290015868 steps= 1039 RMS= 0.90886E-03 Markov E=    -400.1076033     t=   514473.4
Qu     126454 E=   151079.1865174921 steps= 4591 RMS= 0.94061E-03 Markov E=    -400.1076033     t=   514498.0
Qu     126455 E=     -390.3829497038 steps=  905 RMS= 0.98110E-03 Markov E=    -400.1076033     t=   514502.0
Qu     126456 E=     -386.1511722330 steps=  794 RMS= 0.92137E-03 Markov E=    -400.1076033     t=   514505.3
Qu     126457 E=     -400.1075970586 steps=  438 RMS= 0.83688E-03 Markov E=    -400.1076033     t=   514506.8
WARNING - Quench  126458  did not converge
Qu     126458 E=  1805870.8476084010 steps=10000 RMS=  17.187     Markov E=    -400.1075971     t=   514562.2
Qu     126459 E=     -395.8177041040 steps=  835 RMS= 0.93407E-03 Markov E=    -400.1075971     t=   514565.8
Qu     126460 E=     -396.2138443331 steps=  682 RMS= 0.87750E-03 Markov E=    -400.1075971     t=   514568.6
Qu     126461 E=     -400.1075376603 steps=  375 RMS= 0.88091E-03 Markov E=    -400.1075971     t=   514569.8
Qu     126462 E=     -391.5386994109 steps=  596 RMS= 0.97160E-03 Markov E=    -400.1075377     t=   514572.1
Qu     126463 E=     -400.1077482119 steps=  724 RMS= 0.66396E-03 Markov E=    -400.1075377     t=   514575.1
Qu     126464 E=     -399.6869840528 steps=  445 RMS= 0.88496E-03 Markov E=    -400.1077482     t=   514576.6
Qu     126465 E=     -400.1076023270 steps=  487 RMS= 0.81493E-03 Markov E=    -400.1077482     t=   514578.4
Qu     126466 E=     -400.1076061869 steps=  449 RMS= 0.74953E-03 Markov E=    -400.1076023     t=   514579.9
Qu     126467 E=     -391.1535825972 steps=  494 RMS= 0.97554E-03 Markov E=    -400.1076062     t=   514581.7
Qu     126468 E=     -388.3349637742 steps=  592 RMS= 0.89279E-03 Markov E=    -400.1076062     t=   514583.9
Qu     126469 E=     -386.1333728726 steps=  769 RMS= 0.93721E-03 Markov E=    -400.1076062     t=   514587.0
Qu     126470 E=     2107.5293837240 steps=  520 RMS= 0.81703E-03 Markov E=    -400.1076062     t=   514588.9
Qu     126471 E=     -395.2570706414 steps=  680 RMS= 0.90891E-03 Markov E=    -400.1076062     t=   514591.7
Qu     126472 E=     -400.1076007774 steps=  370 RMS= 0.79561E-03 Markov E=    -400.1076062     t=   514592.8
Qu     126473 E=     -390.1412124728 steps=  790 RMS= 0.72064E-03 Markov E=    -400.1076008     t=   514596.2
Qu     126474 E=     -387.1703898338 steps=  644 RMS= 0.97828E-03 Markov E=    -400.1076008     t=   514598.8
Qu     126475 E=     -391.5214904173 steps=  624 RMS= 0.99405E-03 Markov E=    -400.1076008     t=   514601.3
Qu     126476 E=     -374.9158019198 steps=  524 RMS= 0.97331E-03 Markov E=    -400.1076008     t=   514603.1
Qu     126477 E=     -396.8709575088 steps=  745 RMS= 0.93902E-03 Markov E=    -400.1076008     t=   514606.2
Qu     126478 E=     -400.1076085341 steps=  757 RMS= 0.90574E-03 Markov E=    -400.1076008     t=   514609.5
Qu     126479 E=     -400.1076307836 steps=  783 RMS= 0.45375E-03 Markov E=    -400.1076085     t=   514612.8
Qu     126480 E=     -400.1076143540 steps=  471 RMS= 0.89633E-03 Markov E=    -400.1076308     t=   514614.4
Qu     126481 E=     -392.2305922632 steps=  665 RMS= 0.92746E-03 Markov E=    -400.1076144     t=   514617.0
Qu     126482 E=     -400.1076542935 steps=  887 RMS= 0.58156E-03 Markov E=    -400.1076144     t=   514621.0
Qu     126483 E=     -400.1076629955 steps=  946 RMS= 0.81329E-03 Markov E=    -400.1076543     t=   514625.3
Qu     126484 E=     -401.0139168325 steps=  406 RMS= 0.94346E-03 Markov E=    -400.1076630     t=   514626.6
Qu     126485 E=     -381.9448292360 steps=  657 RMS= 0.96295E-03 Markov E=    -401.0139168     t=   514629.2
Qu     126486 E=     -401.0138945004 steps=  378 RMS= 0.88118E-03 Markov E=    -401.0139168     t=   514630.3
Qu     126487 E=     2092.0563185809 steps=  821 RMS= 0.97387E-03 Markov E=    -401.0138945     t=   514633.9
Qu     126488 E=     -392.2250686755 steps= 1262 RMS= 0.73754E-03 Markov E=    -401.0138945     t=   514639.6
Qu     126489 E=     -401.0138864666 steps=  399 RMS= 0.92032E-03 Markov E=    -401.0138945     t=   514640.9
Qu     126490 E=     -404.1005086998 steps=  886 RMS= 0.80189E-03 Markov E=    -401.0138865     t=   514644.8
Qu     126491 E=     -403.7225143848 steps=  716 RMS= 0.89304E-03 Markov E=    -404.1005087     t=   514647.8
Qu     126492 E=     2094.7269245070 steps=  412 RMS= 0.99910E-03 Markov E=    -404.1005087     t=   514649.1
Qu     126493 E=     -396.3868888677 steps= 1076 RMS= 0.65355E-03 Markov E=    -404.1005087     t=   514653.8
Qu     126494 E=     -392.3861654750 steps=  587 RMS= 0.85676E-03 Markov E=    -404.1005087     t=   514656.1
Qu     126495 E=     -393.8836028091 steps=  780 RMS= 0.74488E-03 Markov E=    -404.1005087     t=   514659.4
Qu     126496 E=     -404.1023682875 steps=  419 RMS= 0.94228E-03 Markov E=    -404.1005087     t=   514660.7
Qu     126497 E=     -394.4781430104 steps=  358 RMS= 0.99310E-03 Markov E=    -404.1023683     t=   514661.8
Qu     126498 E=     2102.5887330406 steps=  890 RMS= 0.99363E-03 Markov E=    -404.1023683     t=   514665.8
Qu     126499 E=     -396.2387859009 steps= 1462 RMS= 0.80131E-03 Markov E=    -404.1023683     t=   514672.8
Qu     126500 E=   147581.4853072719 steps= 5288 RMS= 0.90295E-03 Markov E=    -404.1023683     t=   514702.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126501 E=     3317.1696463709 steps=  776 RMS= 0.54427E-03 Markov E=    -404.1023683     t=   514705.4
Qu     126502 E=     -393.1004506237 steps=  719 RMS= 0.98475E-03 Markov E=    -404.1023683     t=   514708.3
Qu     126503 E=     -404.1023791329 steps=  419 RMS= 0.78353E-03 Markov E=    -404.1023683     t=   514709.7
Qu     126504 E=     -390.0200599127 steps=  439 RMS= 0.99968E-03 Markov E=    -404.1023791     t=   514711.1
Qu     126505 E=   146270.5378201168 steps= 5384 RMS= 0.96099E-03 Markov E=    -404.1023791     t=   514740.8
Qu     126506 E=     -394.2606179995 steps=  600 RMS= 0.94422E-03 Markov E=    -404.1023791     t=   514743.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126507  did not converge
Qu     126507 E=   555670.0017378604 steps= 8457 RMS= 0.18658E-02 Markov E=    -404.1023791     t=   514791.3
Qu     126508 E=     2099.9029939400 steps=  807 RMS= 0.83187E-03 Markov E=    -404.1023791     t=   514794.7
Qu     126509 E=     -403.3458340885 steps=  412 RMS= 0.77549E-03 Markov E=    -404.1023791     t=   514796.1
Qu     126510 E=     -397.6746840734 steps=  307 RMS= 0.88843E-03 Markov E=    -404.1023791     t=   514796.9
Qu     126511 E=     -398.6665711499 steps=  755 RMS= 0.90468E-03 Markov E=    -404.1023791     t=   514800.1
Qu     126512 E=     -404.1030653671 steps=  639 RMS= 0.86563E-03 Markov E=    -404.1023791     t=   514802.7
Qu     126513 E=     -390.5926645922 steps=  676 RMS= 0.85362E-03 Markov E=    -404.1030654     t=   514805.5
Qu     126514 E=     -387.8159202217 steps=  636 RMS= 0.99077E-03 Markov E=    -404.1030654     t=   514807.9
Qu     126515 E=     -394.2169604953 steps=  912 RMS= 0.59914E-03 Markov E=    -404.1030654     t=   514811.9
Qu     126516 E=     -395.3652935038 steps= 1137 RMS= 0.74823E-03 Markov E=    -404.1030654     t=   514817.1
Qu     126517 E=     -398.7825442380 steps=  916 RMS= 0.67325E-03 Markov E=    -404.1030654     t=   514821.1
Qu     126518 E=     -404.1023762116 steps=  314 RMS= 0.89803E-03 Markov E=    -404.1030654     t=   514822.0
Qu     126519 E=     -403.3458125474 steps=  411 RMS= 0.86835E-03 Markov E=    -404.1023762     t=   514823.3
Qu     126520 E=     -395.8028657064 steps=  727 RMS= 0.70959E-03 Markov E=    -403.3458125     t=   514826.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126521  did not converge
Qu     126521 E=  1017381.9845763930 steps= 9698 RMS= 0.66353E-02 Markov E=    -403.3458125     t=   514879.3
Qu     126522 E=     -403.3461998272 steps=  515 RMS= 0.95919E-03 Markov E=    -403.3458125     t=   514881.2
Qu     126523 E=     -404.1023805820 steps=  705 RMS= 0.90844E-03 Markov E=    -403.3461998     t=   514884.1
Qu     126524 E=     -384.7059839213 steps=  410 RMS= 0.91510E-03 Markov E=    -404.1023806     t=   514885.4
Qu     126525 E=     -404.8594484669 steps=  817 RMS= 0.89595E-03 Markov E=    -404.1023806     t=   514888.9
Qu     126526 E=     -397.9881447546 steps=  443 RMS= 0.75815E-03 Markov E=    -404.8594485     t=   514890.3
Qu     126527 E=     -403.5689534246 steps=  466 RMS= 0.79444E-03 Markov E=    -404.8594485     t=   514891.9
Qu     126528 E=     -375.4156281457 steps=  766 RMS= 0.60144E-03 Markov E=    -404.8594485     t=   514895.2
Qu     126529 E=     -403.3458152804 steps=  347 RMS= 0.99614E-03 Markov E=    -404.8594485     t=   514896.2
Qu     126530 E=     -404.1024475583 steps=  652 RMS= 0.80174E-03 Markov E=    -403.3458153     t=   514898.9
Qu     126531 E=     -404.1023789126 steps=  478 RMS= 0.93950E-03 Markov E=    -404.1024476     t=   514900.5
Qu     126532 E=     -403.7225313559 steps=  575 RMS= 0.93953E-03 Markov E=    -404.1023789     t=   514902.7
Qu     126533 E=     -395.5200263884 steps=  691 RMS= 0.95988E-03 Markov E=    -403.7225314     t=   514905.6
Qu     126534 E=     -402.9211537198 steps=  517 RMS= 0.83648E-03 Markov E=    -403.7225314     t=   514907.4
Qu     126535 E=     -403.7225056794 steps=  354 RMS= 0.84131E-03 Markov E=    -403.7225314     t=   514908.5
Qu     126536 E=     -398.6665715067 steps=  651 RMS= 0.72156E-03 Markov E=    -403.7225057     t=   514911.1
Qu     126537 E=     -402.8984998264 steps=  595 RMS= 0.97455E-03 Markov E=    -403.7225057     t=   514913.4
Qu     126538 E=     -402.8984963242 steps=  392 RMS= 0.91779E-03 Markov E=    -402.8984998     t=   514914.6
Qu     126539 E=     -402.8984979618 steps=  375 RMS= 0.88824E-03 Markov E=    -402.8984963     t=   514915.8
Qu     126540 E=     -397.1217814453 steps=  672 RMS= 0.86371E-03 Markov E=    -402.8984980     t=   514918.5
Qu     126541 E=     -392.8339493664 steps=  794 RMS= 0.92826E-03 Markov E=    -402.8984980     t=   514921.9
Qu     126542 E=     -401.1843343773 steps=  771 RMS= 0.99201E-03 Markov E=    -402.8984980     t=   514925.1
Qu     126543 E=     -380.3482044690 steps=  944 RMS= 0.97221E-03 Markov E=    -402.8984980     t=   514929.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126544  did not converge
Qu     126544 E=   600050.9164330524 steps= 6854 RMS= 0.72161E-02 Markov E=    -402.8984980     t=   514968.5
Qu     126545 E=     -392.3961023017 steps=  597 RMS= 0.92455E-03 Markov E=    -402.8984980     t=   514970.8
WARNING - Quench  126546  did not converge
Qu     126546 E=  1715536.0687196520 steps=10000 RMS=  6.8041     Markov E=    -402.8984980     t=   515027.1
Qu     126547 E=     -402.8985028267 steps=  581 RMS= 0.95074E-03 Markov E=    -402.8984980     t=   515029.4
Qu     126548 E=     -402.0909456927 steps=  724 RMS= 0.98077E-03 Markov E=    -402.8985028     t=   515032.4
Qu     126549 E=     -397.9317534379 steps=  854 RMS= 0.66786E-03 Markov E=    -402.0909457     t=   515036.1
Qu     126550 E=     -388.2352627524 steps=  686 RMS= 0.89429E-03 Markov E=    -402.0909457     t=   515038.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     126551 E=     -396.4272478617 steps=  491 RMS= 0.72047E-03 Markov E=    -402.0909457     t=   515040.7
Qu     126552 E=     -382.8156584800 steps=  645 RMS= 0.58651E-03 Markov E=    -402.0909457     t=   515043.2
Qu     126553 E=     -395.8342989147 steps=  439 RMS= 0.95492E-03 Markov E=    -402.0909457     t=   515044.7
Qu     126554 E=     -394.3835689091 steps=  409 RMS= 0.95048E-03 Markov E=    -402.0909457     t=   515046.0
Qu     126555 E=     -386.5582063354 steps= 1114 RMS= 0.90325E-03 Markov E=    -402.0909457     t=   515050.9
Qu     126556 E=     -392.3861895367 steps=  497 RMS= 0.74228E-03 Markov E=    -402.0909457     t=   515052.7
Qu     126557 E=     -402.8984857490 steps=  358 RMS= 0.73229E-03 Markov E=    -402.0909457     t=   515053.7
Qu     126558 E=     -402.0909331222 steps=  361 RMS= 0.98955E-03 Markov E=    -402.8984857     t=   515054.8
Qu     126559 E=     -402.0909203881 steps=  376 RMS= 0.96702E-03 Markov E=    -402.0909331     t=   515055.9
Qu     126560 E=     -386.4664855973 steps=  970 RMS= 0.67236E-03 Markov E=    -402.0909204     t=   515060.1
Qu     126561 E=     -385.4137625170 steps=  505 RMS= 0.95760E-03 Markov E=    -402.0909204     t=   515061.8
Qu     126562 E=     2981.4962270778 steps=  721 RMS= 0.89374E-03 Markov E=    -402.0909204     t=   515064.8
Qu     126563 E=     -391.1030746315 steps=  900 RMS= 0.81067E-03 Markov E=    -402.0909204     t=   515068.9
Qu     126564 E=     -386.5726676833 steps=  789 RMS= 0.95466E-03 Markov E=    -402.0909204     t=   515072.3
Qu     126565 E=     -401.4975435230 steps=  831 RMS= 0.78900E-03 Markov E=    -402.0909204     t=   515075.9
Qu     126566 E=     -389.7982012708 steps=  599 RMS= 0.93201E-03 Markov E=    -401.4975435     t=   515078.2
Qu     126567 E=     -401.2876013622 steps=  546 RMS= 0.99976E-03 Markov E=    -401.4975435     t=   515080.3
Qu     126568 E=     -387.2431098886 steps=  613 RMS= 0.78918E-03 Markov E=    -401.2876014     t=   515082.6
Qu     126569 E=     -392.0559900449 steps=  675 RMS= 0.91655E-03 Markov E=    -401.2876014     t=   515085.3
Qu     126570 E=     -378.8746481820 steps=  455 RMS= 0.86707E-03 Markov E=    -401.2876014     t=   515086.8
Qu     126571 E=     -400.0537798600 steps=  646 RMS= 0.91341E-03 Markov E=    -401.2876014     t=   515089.4
Qu     126572 E=     -388.4956976616 steps= 1170 RMS= 0.83627E-03 Markov E=    -401.2876014     t=   515095.0
Qu     126573 E=     -393.5817783312 steps=  405 RMS= 0.96486E-03 Markov E=    -401.2876014     t=   515096.2
Qu     126574 E=     -397.7266778494 steps=  431 RMS= 0.93764E-03 Markov E=    -401.2876014     t=   515097.6
Qu     126575 E=     -383.6920256573 steps=  753 RMS= 0.97530E-03 Markov E=    -401.2876014     t=   515100.7
Qu     126576 E=     -393.2127282370 steps=  920 RMS= 0.70860E-03 Markov E=    -401.2876014     t=   515104.8
Qu     126577 E=     -381.7482683166 steps=  970 RMS= 0.95918E-03 Markov E=    -401.2876014     t=   515109.2
Qu     126578 E=     -389.1009031114 steps=  780 RMS= 0.93819E-03 Markov E=    -401.2876014     t=   515112.5
Qu     126579 E=     -384.1833260213 steps=  500 RMS= 0.95137E-03 Markov E=    -401.2876014     t=   515114.2
Qu     126580 E=     -401.5884749640 steps=  399 RMS= 0.89706E-03 Markov E=    -401.2876014     t=   515115.4
Qu     126581 E=     -376.4201474259 steps=  662 RMS= 0.81848E-03 Markov E=    -401.5884750     t=   515118.2
Qu     126582 E=     -391.1173007164 steps=  500 RMS= 0.88258E-03 Markov E=    -401.5884750     t=   515119.9
Qu     126583 E=     -401.4826382831 steps=  373 RMS= 0.99259E-03 Markov E=    -401.5884750     t=   515121.1
Qu     126584 E=     -391.1357486950 steps=  485 RMS= 0.84081E-03 Markov E=    -401.4826383     t=   515122.7
Qu     126585 E=     -393.0141288263 steps=  658 RMS= 0.94438E-03 Markov E=    -401.4826383     t=   515125.3
Qu     126586 E=     -386.2654776885 steps=  896 RMS= 0.91854E-03 Markov E=    -401.4826383     t=   515129.2
Qu     126587 E=     -385.0520807226 steps=  533 RMS= 0.64635E-03 Markov E=    -401.4826383     t=   515131.1
Qu     126588 E=     -391.3087381959 steps=  503 RMS= 0.92829E-03 Markov E=    -401.4826383     t=   515132.9
Qu     126589 E=     -401.5884575989 steps=  382 RMS= 0.89822E-03 Markov E=    -401.4826383     t=   515134.1
Qu     126590 E=     -379.8720106748 steps=  712 RMS= 0.80836E-03 Markov E=    -401.5884576     t=   515137.0
Qu     126591 E=     -400.6474288231 steps=  309 RMS= 0.92912E-03 Markov E=    -401.5884576     t=   515137.8
Qu     126592 E=     -386.8794997468 steps=  474 RMS= 0.92121E-03 Markov E=    -400.6474288     t=   515139.4
Qu     126593 E=     -389.4593264631 steps=  526 RMS= 0.98049E-03 Markov E=    -400.6474288     t=   515141.3
Qu     126594 E=     -390.4179376343 steps=  611 RMS= 0.88952E-03 Markov E=    -400.6474288     t=   515143.7
Qu     126595 E=     -393.2125383180 steps=  918 RMS= 0.76657E-03 Markov E=    -400.6474288     t=   515147.8
Qu     126596 E=     -376.2890848767 steps=  673 RMS= 0.92509E-03 Markov E=    -400.6474288     t=   515150.5
Qu     126597 E=     -401.5884460629 steps=  351 RMS= 0.89120E-03 Markov E=    -400.6474288     t=   515151.5
Qu     126598 E=     -397.9808654749 steps=  648 RMS= 0.99175E-03 Markov E=    -401.5884461     t=   515154.1
Qu     126599 E=     -396.6771781184 steps=  572 RMS= 0.92451E-03 Markov E=    -401.5884461     t=   515156.3
Qu     126600 E=     -401.5212917805 steps=  755 RMS= 0.95173E-03 Markov E=    -401.5884461     t=   515159.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126601 E=     -366.4447556179 steps=  795 RMS= 0.88278E-03 Markov E=    -401.5212918     t=   515163.0
Qu     126602 E=     -387.9845968558 steps=  567 RMS= 0.93841E-03 Markov E=    -401.5212918     t=   515165.1
Qu     126603 E=     -397.7586724452 steps=  656 RMS= 0.98665E-03 Markov E=    -401.5212918     t=   515167.7
Qu     126604 E=     -385.4323112743 steps=  799 RMS= 0.93055E-03 Markov E=    -401.5212918     t=   515171.1
Qu     126605 E=     -392.8604545870 steps=  799 RMS= 0.97228E-03 Markov E=    -401.5212918     t=   515174.4
Qu     126606 E=     -401.5884329104 steps=  408 RMS= 0.98497E-03 Markov E=    -401.5212918     t=   515175.6
Qu     126607 E=     -401.2850519599 steps=  962 RMS= 0.89138E-03 Markov E=    -401.5884329     t=   515180.0
Qu     126608 E=     -391.8320601180 steps=  450 RMS= 0.76045E-03 Markov E=    -401.2850520     t=   515181.5
Qu     126609 E=     -393.7742777210 steps=  408 RMS= 0.95580E-03 Markov E=    -401.2850520     t=   515182.8
Qu     126610 E=     -391.7618374689 steps=  733 RMS= 0.96237E-03 Markov E=    -401.2850520     t=   515185.8
Qu     126611 E=     -392.2824588664 steps=  458 RMS= 0.83905E-03 Markov E=    -401.2850520     t=   515187.3
Qu     126612 E=     -390.4213994995 steps=  496 RMS= 0.99800E-03 Markov E=    -401.2850520     t=   515189.0
Qu     126613 E=     -390.0437513607 steps=  749 RMS= 0.82881E-03 Markov E=    -401.2850520     t=   515192.1
Qu     126614 E=     -390.0820700563 steps=  485 RMS= 0.91858E-03 Markov E=    -401.2850520     t=   515193.8
Qu     126615 E=     -400.2018781608 steps=  595 RMS= 0.99638E-03 Markov E=    -401.2850520     t=   515196.2
Qu     126616 E=     -388.3036302301 steps=  978 RMS= 0.75911E-03 Markov E=    -400.2018782     t=   515200.5
Qu     126617 E=     2121.0111893340 steps=  930 RMS= 0.93284E-03 Markov E=    -400.2018782     t=   515204.7
Qu     126618 E=     -401.2488415136 steps=  665 RMS= 0.89395E-03 Markov E=    -400.2018782     t=   515207.4
Qu     126619 E=     -397.6710041649 steps=  400 RMS= 0.85375E-03 Markov E=    -401.2488415     t=   515208.7
Qu     126620 E=     -400.9878168714 steps=  412 RMS= 0.99158E-03 Markov E=    -401.2488415     t=   515210.0
Qu     126621 E=     -396.5315322199 steps=  690 RMS= 0.92656E-03 Markov E=    -400.9878169     t=   515212.9
Qu     126622 E=     -389.0501702862 steps=  691 RMS= 0.63210E-03 Markov E=    -400.9878169     t=   515215.6
Qu     126623 E=     -400.1180766287 steps=  410 RMS= 0.78865E-03 Markov E=    -400.9878169     t=   515217.0
Qu     126624 E=     -395.7233556840 steps= 1249 RMS= 0.82638E-03 Markov E=    -400.1180766     t=   515222.8
Qu     126625 E=     -392.9902889760 steps=  575 RMS= 0.86000E-03 Markov E=    -400.1180766     t=   515225.0
Qu     126626 E=     -392.6860091339 steps=  652 RMS= 0.59083E-03 Markov E=    -400.1180766     t=   515227.6
Qu     126627 E=     -387.7545862075 steps=  708 RMS= 0.87481E-03 Markov E=    -400.1180766     t=   515230.5
Qu     126628 E=     -384.2089218398 steps= 1002 RMS= 0.84472E-03 Markov E=    -400.1180766     t=   515235.1
Qu     126629 E=     -381.1555548295 steps= 1035 RMS= 0.96064E-03 Markov E=    -400.1180766     t=   515239.7
Qu     126630 E=     -398.2474660780 steps=  522 RMS= 0.84979E-03 Markov E=    -400.1180766     t=   515241.5
Qu     126631 E=     -396.8600185643 steps=  744 RMS= 0.92634E-03 Markov E=    -398.2474661     t=   515244.6
Qu     126632 E=     -398.2562817864 steps=  913 RMS= 0.85476E-03 Markov E=    -398.2474661     t=   515248.7
Qu     126633 E=     -398.9107366589 steps=  448 RMS= 0.99843E-03 Markov E=    -398.2562818     t=   515250.2
Qu     126634 E=     -386.7526724362 steps=  581 RMS= 0.77427E-03 Markov E=    -398.9107367     t=   515252.4
Qu     126635 E=     -398.9107659089 steps=  386 RMS= 0.83407E-03 Markov E=    -398.9107367     t=   515253.6
Qu     126636 E=     -398.2576675963 steps=  738 RMS= 0.89349E-03 Markov E=    -398.9107659     t=   515256.7
Qu     126637 E=     -398.2563285794 steps=  566 RMS= 0.91284E-03 Markov E=    -398.2576676     t=   515258.9
Qu     126638 E=     -373.2971829490 steps=  775 RMS= 0.98487E-03 Markov E=    -398.2563286     t=   515262.2
Qu     126639 E=     -398.2563045440 steps=  647 RMS= 0.84500E-03 Markov E=    -398.2563286     t=   515264.8
Qu     126640 E=     -398.2597779249 steps=  874 RMS= 0.90005E-03 Markov E=    -398.2563045     t=   515268.4
Qu     126641 E=     -386.6698856300 steps=  880 RMS= 0.88380E-03 Markov E=    -398.2597779     t=   515272.3
Qu     126642 E=     -397.3783463588 steps= 1219 RMS= 0.99235E-03 Markov E=    -398.2597779     t=   515278.2
Qu     126643 E=     -397.8994687352 steps=  543 RMS= 0.96849E-03 Markov E=    -397.3783464     t=   515280.2
Qu     126644 E=     -395.9231908090 steps=  816 RMS= 0.78395E-03 Markov E=    -397.8994687     t=   515283.7
Qu     126645 E=     -399.3718064148 steps=  502 RMS= 0.88498E-03 Markov E=    -395.9231908     t=   515285.5
Qu     126646 E=     -388.0792183866 steps=  610 RMS= 0.79433E-03 Markov E=    -399.3718064     t=   515287.9
Qu     126647 E=     -382.9951078448 steps=  718 RMS= 0.91175E-03 Markov E=    -399.3718064     t=   515290.8
Qu     126648 E=     -399.3717838366 steps=  424 RMS= 0.93621E-03 Markov E=    -399.3718064     t=   515292.2
Qu     126649 E=     -386.4073786409 steps=  682 RMS= 0.90174E-03 Markov E=    -399.3717838     t=   515294.9
WARNING - Quench  126650  did not converge
Qu     126650 E=  1006107.6755512850 steps=10000 RMS= 0.91907E-01 Markov E=    -399.3717838     t=   515349.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     126651 E=     6825.9874951257 steps=  761 RMS= 0.80652E-03 Markov E=    -399.3717838     t=   515352.5
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     126652 E=     -394.8552632009 steps=  743 RMS= 0.90252E-03 Markov E=    -399.3717838     t=   515355.1
Qu     126653 E=     -391.4812502123 steps=  520 RMS= 0.89671E-03 Markov E=    -399.3717838     t=   515356.7
Qu     126654 E=     -385.7732736090 steps=  693 RMS= 0.99971E-03 Markov E=    -399.3717838     t=   515359.0
Qu     126655 E=     -399.3725609061 steps=  467 RMS= 0.78270E-03 Markov E=    -399.3717838     t=   515360.3
Qu     126656 E=     -391.9795925347 steps=  887 RMS= 0.95695E-03 Markov E=    -399.3725609     t=   515363.5
Qu     126657 E=     -395.1266612684 steps=  856 RMS= 0.87258E-03 Markov E=    -399.3725609     t=   515366.5
Qu     126658 E=     -401.1570571884 steps=  375 RMS= 0.92293E-03 Markov E=    -399.3725609     t=   515367.6
Qu     126659 E=     -401.2582894451 steps=  762 RMS= 0.58323E-03 Markov E=    -401.1570572     t=   515370.2
Qu     126660 E=     -397.2493755710 steps=  435 RMS= 0.68805E-03 Markov E=    -401.2582894     t=   515371.5
Qu     126661 E=     -402.5341319613 steps=  688 RMS= 0.77984E-03 Markov E=    -401.2582894     t=   515373.8
Qu     126662 E=     -398.2384967801 steps=  469 RMS= 0.92709E-03 Markov E=    -402.5341320     t=   515375.2
Qu     126663 E=     -398.1579784646 steps=  470 RMS= 0.96903E-03 Markov E=    -398.2384968     t=   515376.6
Qu     126664 E=     -399.2908932655 steps=  462 RMS= 0.97741E-03 Markov E=    -398.1579785     t=   515378.0
Qu     126665 E=     -400.5536267178 steps=  628 RMS= 0.84425E-03 Markov E=    -399.2908933     t=   515380.2
Qu     126666 E=     -400.5617144027 steps=  673 RMS= 0.75809E-03 Markov E=    -400.5536267     t=   515382.5
Qu     126667 E=     -391.0972447101 steps=  674 RMS= 0.94563E-03 Markov E=    -400.5617144     t=   515384.8
Qu     126668 E=     -396.8499423186 steps=  931 RMS= 0.99308E-03 Markov E=    -400.5617144     t=   515388.2
WARNING - Quench  126669  did not converge
Qu     126669 E=  1046642.0333689330 steps=10000 RMS= 0.92124     Markov E=    -400.5617144     t=   515432.3
Qu     126670 E=     -392.1688863430 steps=  823 RMS= 0.65185E-03 Markov E=    -400.5617144     t=   515435.3
Qu     126671 E=     -384.7104515252 steps= 1194 RMS= 0.81271E-03 Markov E=    -400.5617144     t=   515439.7
Qu     126672 E=     -390.0895988245 steps=  872 RMS= 0.88647E-03 Markov E=    -400.5617144     t=   515442.8
Qu     126673 E=     -372.7848251250 steps=  750 RMS= 0.94806E-03 Markov E=    -400.5617144     t=   515445.4
Qu     126674 E=     -396.1937795951 steps=  906 RMS= 0.89535E-03 Markov E=    -400.5617144     t=   515448.7
Qu     126675 E=     -379.4064601508 steps= 1031 RMS= 0.93161E-03 Markov E=    -400.5617144     t=   515452.3
Qu     126676 E=     -400.7879622102 steps=  398 RMS= 0.98644E-03 Markov E=    -400.5617144     t=   515453.4
Qu     126677 E=     -390.2278755140 steps= 1008 RMS= 0.92661E-03 Markov E=    -400.7879622     t=   515457.2
Qu     126678 E=     -393.3241064141 steps= 1104 RMS= 0.91177E-03 Markov E=    -400.7879622     t=   515461.4
Qu     126679 E=     -380.5695542945 steps=  758 RMS= 0.98908E-03 Markov E=    -400.7879622     t=   515463.9
Qu     126680 E=     -395.7034708652 steps=  599 RMS= 0.96651E-03 Markov E=    -400.7879622     t=   515465.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126681  did not converge
Qu     126681 E=   416452.4078275670 steps= 9977 RMS= 0.12703E-02 Markov E=    -400.7879622     t=   515511.1
Qu     126682 E=     -378.0198652006 steps=  723 RMS= 0.98823E-03 Markov E=    -400.7879622     t=   515513.6
Qu     126683 E=     -392.6364823569 steps=  893 RMS= 0.92403E-03 Markov E=    -400.7879622     t=   515516.8
Qu     126684 E=     -401.1598845598 steps=  497 RMS= 0.83580E-03 Markov E=    -400.7879622     t=   515518.3
Qu     126685 E=     -391.1042785580 steps=  796 RMS= 0.96819E-03 Markov E=    -401.1598846     t=   515521.0
Qu     126686 E=     -401.1622991273 steps=  855 RMS= 0.98652E-03 Markov E=    -401.1598846     t=   515524.1
WARNING - Quench  126687  did not converge
Qu     126687 E=  1045304.2065639840 steps=10000 RMS= 0.63705     Markov E=    -401.1622991     t=   515568.3
Qu     126688 E=     -387.5191289945 steps=  892 RMS= 0.78460E-03 Markov E=    -401.1622991     t=   515571.4
Qu     126689 E=     4459.1253973516 steps= 1004 RMS= 0.43019E-03 Markov E=    -401.1622991     t=   515575.1
Qu     126690 E=     -397.9119347254 steps=  584 RMS= 0.76661E-03 Markov E=    -401.1622991     t=   515577.0
Qu     126691 E=     -398.2530757802 steps=  735 RMS= 0.96027E-03 Markov E=    -401.1622991     t=   515579.5
Qu     126692 E=     -383.1836175569 steps=  942 RMS= 0.96367E-03 Markov E=    -401.1622991     t=   515582.8
WARNING - Quench  126693  did not converge
Qu     126693 E=  1063057.6192089690 steps=10000 RMS=  2.5697     Markov E=    -401.1622991     t=   515627.0
Qu     126694 E=     -395.4885293426 steps=  620 RMS= 0.70252E-03 Markov E=    -401.1622991     t=   515629.0
Qu     126695 E=     -400.7883405452 steps=  595 RMS= 0.91589E-03 Markov E=    -401.1622991     t=   515630.9
Qu     126696 E=     -375.9397764171 steps=  742 RMS= 0.96719E-03 Markov E=    -400.7883405     t=   515633.4
Qu     126697 E=     -390.5563836302 steps=  948 RMS= 0.82435E-03 Markov E=    -400.7883405     t=   515636.7
Qu     126698 E=     -401.1598583240 steps=  458 RMS= 0.83713E-03 Markov E=    -400.7883405     t=   515638.0
Qu     126699 E=     -400.5617113322 steps=  586 RMS= 0.87680E-03 Markov E=    -401.1598583     t=   515640.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126700  did not converge
Qu     126700 E=     -382.2682253576 steps=  997 RMS=  1.6600     Markov E=    -400.5617113     t=   515643.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126701 E=     -397.9619044847 steps=  648 RMS= 0.76582E-03 Markov E=    -400.5617113     t=   515645.7
Qu     126702 E=     -392.6807408017 steps=  685 RMS= 0.86247E-03 Markov E=    -400.5617113     t=   515648.0
Qu     126703 E=     -388.7605118282 steps=  757 RMS= 0.98512E-03 Markov E=    -400.5617113     t=   515650.6
Qu     126704 E=     -394.9430531841 steps=  577 RMS= 0.86533E-03 Markov E=    -400.5617113     t=   515652.5
Qu     126705 E=     -400.7880124510 steps=  607 RMS= 0.98246E-03 Markov E=    -400.5617113     t=   515654.5
Qu     126706 E=     -400.8004671937 steps=  903 RMS= 0.55440E-03 Markov E=    -400.7880125     t=   515657.8
Qu     126707 E=     -400.7880242976 steps=  747 RMS= 0.57342E-03 Markov E=    -400.8004672     t=   515660.4
Qu     126708 E=     -400.7880311897 steps=  497 RMS= 0.56793E-03 Markov E=    -400.7880243     t=   515661.9
Qu     126709 E=     -391.9145487231 steps=  849 RMS= 0.90101E-03 Markov E=    -400.7880312     t=   515665.0
Qu     126710 E=     -387.3383152670 steps=  796 RMS= 0.88682E-03 Markov E=    -400.7880312     t=   515667.8
Qu     126711 E=     -396.9558380731 steps=  654 RMS= 0.95194E-03 Markov E=    -400.7880312     t=   515670.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126712  did not converge
Qu     126712 E=   431522.5205197936 steps= 8125 RMS= 0.10921E-02 Markov E=    -400.7880312     t=   515706.0
Qu     126713 E=     -390.6067630256 steps=  898 RMS= 0.90333E-03 Markov E=    -400.7880312     t=   515709.1
Qu     126714 E=     -401.1598974097 steps=  741 RMS= 0.72456E-03 Markov E=    -400.7880312     t=   515711.6
Qu     126715 E=     -401.1598540622 steps=  439 RMS= 0.84742E-03 Markov E=    -401.1598974     t=   515712.9
Qu     126716 E=     -401.1599085170 steps=  788 RMS= 0.93632E-03 Markov E=    -401.1598541     t=   515715.7
Qu     126717 E=     -401.1598993024 steps=  509 RMS= 0.85885E-03 Markov E=    -401.1599085     t=   515717.2
Qu     126718 E=     -394.1225819030 steps=  426 RMS= 0.92277E-03 Markov E=    -401.1598993     t=   515718.5
Qu     126719 E=     -401.1833288226 steps=  504 RMS= 0.88601E-03 Markov E=    -401.1598993     t=   515720.0
Qu     126720 E=     4451.2834920547 steps=  911 RMS= 0.89523E-03 Markov E=    -401.1833288     t=   515723.3
Qu     126721 E=     -392.2388328489 steps=  910 RMS= 0.69297E-03 Markov E=    -401.1833288     t=   515726.6
Qu     126722 E=     -392.2150981126 steps=  822 RMS= 0.87286E-03 Markov E=    -401.1833288     t=   515729.5
Qu     126723 E=     -387.2465831879 steps=  463 RMS= 0.80595E-03 Markov E=    -401.1833288     t=   515730.9
WARNING - Quench  126724  did not converge
Qu     126724 E=   414172.1224171820 steps=10000 RMS= 0.37966E-01 Markov E=    -401.1833288     t=   515774.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126725  did not converge
Qu     126725 E=  1442192.8785336350 steps= 9919 RMS= 0.91404E-02 Markov E=    -401.1833288     t=   515818.7
Qu     126726 E=     4462.9191148451 steps=  799 RMS= 0.80489E-03 Markov E=    -401.1833288     t=   515821.4
Qu     126727 E=     -394.8100611769 steps=  760 RMS= 0.89687E-03 Markov E=    -401.1833288     t=   515824.0
Qu     126728 E=     -401.1599101965 steps=  908 RMS= 0.90860E-03 Markov E=    -401.1833288     t=   515827.4
Qu     126729 E=   147682.6321062500 steps= 5523 RMS= 0.98259E-03 Markov E=    -401.1599102     t=   515851.3
Qu     126730 E=     -388.6957881912 steps=  766 RMS= 0.96268E-03 Markov E=    -401.1599102     t=   515854.1
WARNING - Quench  126731  did not converge
Qu     126731 E=  1169388.0572912870 steps=10000 RMS= 0.37887E-01 Markov E=    -401.1599102     t=   515899.0
Qu     126732 E=     -395.5137021995 steps=  627 RMS= 0.98706E-03 Markov E=    -401.1599102     t=   515901.1
Qu     126733 E=     -401.1598899162 steps=  763 RMS= 0.78550E-03 Markov E=    -401.1599102     t=   515903.8
Qu     126734 E=     -401.1598962712 steps=  486 RMS= 0.97563E-03 Markov E=    -401.1598899     t=   515905.2
Qu     126735 E=     -382.2543533609 steps=  786 RMS= 0.58496E-03 Markov E=    -401.1598963     t=   515908.0
Qu     126736 E=     -393.3140398480 steps=  532 RMS= 0.98505E-03 Markov E=    -401.1598963     t=   515909.7
WARNING - Quench  126737  did not converge
Qu     126737 E=   943941.6006841020 steps=10000 RMS=  1.8687     Markov E=    -401.1598963     t=   515954.9
Qu     126738 E=     -397.8090415388 steps=  515 RMS= 0.84584E-03 Markov E=    -401.1598963     t=   515956.4
Qu     126739 E=     -397.7131548150 steps=  678 RMS= 0.94000E-03 Markov E=    -401.1598963     t=   515958.7
Qu     126740 E=     -401.1598985649 steps=  469 RMS= 0.85205E-03 Markov E=    -401.1598963     t=   515960.1
Qu     126741 E=     -401.1598953089 steps=  440 RMS= 0.94300E-03 Markov E=    -401.1598986     t=   515961.4
Qu     126742 E=     -381.0488103027 steps=  931 RMS= 0.83814E-03 Markov E=    -401.1598953     t=   515964.7
Qu     126743 E=     -401.1598504602 steps=  684 RMS= 0.95072E-03 Markov E=    -401.1598953     t=   515967.0
Qu     126744 E=     -401.1919389979 steps=  781 RMS= 0.80306E-03 Markov E=    -401.1598505     t=   515969.7
Qu     126745 E=     -401.0265796178 steps=  655 RMS= 0.94279E-03 Markov E=    -401.1919390     t=   515971.9
Qu     126746 E=     -402.0637757039 steps=  964 RMS= 0.78796E-03 Markov E=    -401.1919390     t=   515975.6
Qu     126747 E=     -385.7330850042 steps=  978 RMS= 0.61406E-03 Markov E=    -402.0637757     t=   515979.1
Qu     126748 E=     -401.3602288819 steps=  698 RMS= 0.77136E-03 Markov E=    -402.0637757     t=   515981.5
Qu     126749 E=     -385.2110325257 steps=  856 RMS= 0.92217E-03 Markov E=    -402.0637757     t=   515984.5
Qu     126750 E=     -397.6114632281 steps=  427 RMS= 0.93920E-03 Markov E=    -402.0637757     t=   515985.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     126751 E=     -399.0101870841 steps=  565 RMS= 0.84524E-03 Markov E=    -402.0637757     t=   515987.5
Qu     126752 E=     -384.6529950274 steps=  858 RMS= 0.98953E-03 Markov E=    -402.0637757     t=   515990.5
Qu     126753 E=     -398.5446658121 steps=  785 RMS= 0.99673E-03 Markov E=    -402.0637757     t=   515993.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126754  did not converge
Qu     126754 E=   941423.7042087390 steps= 8387 RMS= 0.13536E-01 Markov E=    -402.0637757     t=   516031.2
Qu     126755 E=     -399.4384913063 steps=  444 RMS= 0.99339E-03 Markov E=    -402.0637757     t=   516032.4
Qu     126756 E=     -395.0879576023 steps=  787 RMS= 0.84665E-03 Markov E=    -399.4384913     t=   516035.2
Qu     126757 E=     -397.6752801512 steps=  646 RMS= 0.93677E-03 Markov E=    -399.4384913     t=   516037.4
Qu     126758 E=     -399.4384848921 steps=  425 RMS= 0.95332E-03 Markov E=    -399.4384913     t=   516038.6
WARNING - Quench  126759  did not converge
Qu     126759 E=   403348.8887248406 steps=10000 RMS= 0.89405     Markov E=    -399.4384849     t=   516082.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126760  did not converge
Qu     126760 E=     -389.5002603493 steps=  995 RMS= 0.41769E-01 Markov E=    -399.4384849     t=   516086.0
Qu     126761 E=     -382.3015370473 steps=  528 RMS= 0.93335E-03 Markov E=    -399.4384849     t=   516087.6
Qu     126762 E=     -379.9102827483 steps=  874 RMS= 0.88814E-03 Markov E=    -399.4384849     t=   516090.7
Qu     126763 E=     -388.2602335324 steps=  879 RMS= 0.93371E-03 Markov E=    -399.4384849     t=   516093.8
Qu     126764 E=     -398.6732133797 steps=  456 RMS= 0.99386E-03 Markov E=    -399.4384849     t=   516095.2
Qu     126765 E=     -399.4384621435 steps=  453 RMS= 0.92811E-03 Markov E=    -398.6732134     t=   516096.5
Qu     126766 E=     -378.0163492588 steps=  857 RMS= 0.71569E-03 Markov E=    -399.4384621     t=   516099.4
Qu     126767 E=     -387.7555502105 steps=  791 RMS= 0.89993E-03 Markov E=    -399.4384621     t=   516102.3
WARNING - Quench  126768  did not converge
Qu     126768 E=   415897.0064309929 steps=10000 RMS= 0.32951     Markov E=    -399.4384621     t=   516147.9
Qu     126769 E=     -389.4344185675 steps=  592 RMS= 0.90705E-03 Markov E=    -399.4384621     t=   516149.9
Qu     126770 E=     -389.9850362948 steps=  697 RMS= 0.90988E-03 Markov E=    -399.4384621     t=   516152.2
Qu     126771 E=     -397.5773829480 steps=  484 RMS= 0.87781E-03 Markov E=    -399.4384621     t=   516153.7
Qu     126772 E=     -399.4385044076 steps=  805 RMS= 0.99871E-03 Markov E=    -399.4384621     t=   516156.5
Qu     126773 E=     -387.6502457817 steps=  900 RMS= 0.84408E-03 Markov E=    -399.4385044     t=   516159.7
Qu     126774 E=     -387.7555416032 steps=  606 RMS= 0.91237E-03 Markov E=    -399.4385044     t=   516161.8
Qu     126775 E=     -402.8197661706 steps=  873 RMS= 0.88335E-03 Markov E=    -399.4385044     t=   516165.0
Qu     126776 E=     -382.4418139602 steps=  944 RMS= 0.77408E-03 Markov E=    -402.8197662     t=   516168.3
Qu     126777 E=     -402.2023093476 steps=  411 RMS= 0.89888E-03 Markov E=    -402.8197662     t=   516169.5
Qu     126778 E=     -389.9204587550 steps=  636 RMS= 0.76083E-03 Markov E=    -402.8197662     t=   516171.6
Qu     126779 E=     -383.7832632841 steps=  811 RMS= 0.65843E-03 Markov E=    -402.8197662     t=   516174.3
Qu     126780 E=     -401.2230125029 steps= 1103 RMS= 0.91752E-03 Markov E=    -402.8197662     t=   516178.4
Qu     126781 E=     3315.0407420651 steps= 1127 RMS= 0.74056E-03 Markov E=    -402.8197662     t=   516182.6
Qu     126782 E=     -397.1571643014 steps=  797 RMS= 0.89350E-03 Markov E=    -402.8197662     t=   516185.4
Qu     126783 E=     -398.6701145290 steps=  462 RMS= 0.74757E-03 Markov E=    -402.8197662     t=   516186.7
Qu     126784 E=     -398.6885888246 steps=  542 RMS= 0.95335E-03 Markov E=    -402.8197662     t=   516188.4
Qu     126785 E=     -398.6885386110 steps=  561 RMS= 0.89089E-03 Markov E=    -402.8197662     t=   516190.2
Qu     126786 E=     -400.9594568745 steps=  493 RMS= 0.95612E-03 Markov E=    -402.8197662     t=   516191.7
Qu     126787 E=     -400.9594618376 steps=  402 RMS= 0.88814E-03 Markov E=    -400.9594569     t=   516192.8
Qu     126788 E=     -397.3405730474 steps=  583 RMS= 0.87751E-03 Markov E=    -400.9594618     t=   516194.7
Qu     126789 E=     -395.5182161645 steps=  990 RMS= 0.92941E-03 Markov E=    -400.9594618     t=   516198.4
Qu     126790 E=     -400.2762842116 steps=  807 RMS= 0.99732E-03 Markov E=    -400.9594618     t=   516201.2
Qu     126791 E=     -395.6944692893 steps=  745 RMS= 0.97668E-03 Markov E=    -400.9594618     t=   516203.8
Qu     126792 E=     -403.2795797895 steps=  513 RMS= 0.85940E-03 Markov E=    -400.9594618     t=   516205.4
Qu     126793 E=     -402.5424944602 steps=  427 RMS= 0.92491E-03 Markov E=    -403.2795798     t=   516206.6
Qu     126794 E=     -401.2230114997 steps= 1133 RMS= 0.82590E-03 Markov E=    -402.5424945     t=   516210.8
Qu     126795 E=     -400.5140649229 steps=  411 RMS= 0.96610E-03 Markov E=    -402.5424945     t=   516212.0
Qu     126796 E=     -387.6937569148 steps=  983 RMS= 0.65567E-03 Markov E=    -402.5424945     t=   516215.4
Qu     126797 E=     -393.5059685532 steps=  832 RMS= 0.86074E-03 Markov E=    -402.5424945     t=   516218.4
Qu     126798 E=     -379.2298318483 steps=  974 RMS= 0.94078E-03 Markov E=    -402.5424945     t=   516221.8
Qu     126799 E=     -383.8242137026 steps=  874 RMS= 0.57519E-03 Markov E=    -402.5424945     t=   516224.8
Qu     126800 E=     -376.6923298690 steps=  731 RMS= 0.72298E-03 Markov E=    -402.5424945     t=   516227.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126801 E=     -400.2311194034 steps=  506 RMS= 0.96965E-03 Markov E=    -402.5424945     t=   516228.8
Qu     126802 E=     -379.7303040450 steps=  905 RMS= 0.95502E-03 Markov E=    -402.5424945     t=   516232.0
Qu     126803 E=     -400.2311197010 steps=  520 RMS= 0.87959E-03 Markov E=    -402.5424945     t=   516233.6
Qu     126804 E=     -386.7362941060 steps= 1228 RMS= 0.82614E-03 Markov E=    -402.5424945     t=   516238.3
Qu     126805 E=     -401.2230106582 steps= 1380 RMS= 0.97254E-03 Markov E=    -402.5424945     t=   516243.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126806  did not converge
Qu     126806 E=     -401.2195020597 steps=  991 RMS= 0.12559E-01 Markov E=    -401.2230107     t=   516247.4
Qu     126807 E=     -401.2229758857 steps=  806 RMS= 0.72569E-03 Markov E=    -401.2195021     t=   516250.2
Qu     126808 E=     -399.9426331534 steps=  957 RMS= 0.99443E-03 Markov E=    -401.2229759     t=   516253.7
Qu     126809 E=     -401.3602102686 steps=  861 RMS= 0.79848E-03 Markov E=    -401.2229759     t=   516256.9
Qu     126810 E=     -391.0340948345 steps=  461 RMS= 0.98575E-03 Markov E=    -401.3602103     t=   516258.2
Qu     126811 E=     -401.6841317215 steps=  598 RMS= 0.77654E-03 Markov E=    -401.3602103     t=   516260.2
Qu     126812 E=     -398.2847098896 steps=  656 RMS= 0.86673E-03 Markov E=    -401.6841317     t=   516262.4
Qu     126813 E=     -376.6882534608 steps=  904 RMS= 0.75727E-03 Markov E=    -401.6841317     t=   516265.6
Qu     126814 E=     -386.3437514412 steps=  436 RMS= 0.74325E-03 Markov E=    -401.6841317     t=   516266.9
Qu     126815 E=     -374.0580205762 steps= 1049 RMS= 0.82774E-03 Markov E=    -401.6841317     t=   516270.4
Qu     126816 E=     -401.6841248783 steps=  339 RMS= 0.81141E-03 Markov E=    -401.6841317     t=   516271.3
Qu     126817 E=     -397.3710922969 steps=  588 RMS= 0.97517E-03 Markov E=    -401.6841249     t=   516273.2
Qu     126818 E=     -401.6841380494 steps=  445 RMS= 0.98787E-03 Markov E=    -401.6841249     t=   516274.4
Qu     126819 E=     -398.0762812770 steps=  465 RMS= 0.88311E-03 Markov E=    -401.6841380     t=   516275.8
Qu     126820 E=     -401.9272897352 steps=  652 RMS= 0.86842E-03 Markov E=    -401.6841380     t=   516278.0
Qu     126821 E=     -384.0247117289 steps=  872 RMS= 0.96570E-03 Markov E=    -401.9272897     t=   516281.2
Qu     126822 E=     -393.3032035377 steps=  701 RMS= 0.94553E-03 Markov E=    -401.9272897     t=   516283.6
Qu     126823 E=     -398.0762969532 steps=  781 RMS= 0.69532E-03 Markov E=    -401.9272897     t=   516286.3
Qu     126824 E=     -398.3144233221 steps=  663 RMS= 0.92313E-03 Markov E=    -401.9272897     t=   516288.5
Qu     126825 E=     -388.1235088324 steps=  478 RMS= 0.92956E-03 Markov E=    -401.9272897     t=   516290.0
Qu     126826 E=     -389.3310482947 steps=  936 RMS= 0.83724E-03 Markov E=    -401.9272897     t=   516293.3
Qu     126827 E=     -390.3932365697 steps=  763 RMS= 0.96533E-03 Markov E=    -401.9272897     t=   516295.9
Qu     126828 E=     -393.2668465824 steps=  664 RMS= 0.99776E-03 Markov E=    -401.9272897     t=   516298.1
Qu     126829 E=     -388.7805173743 steps=  471 RMS= 0.97731E-03 Markov E=    -401.9272897     t=   516299.5
Qu     126830 E=     -388.9733593894 steps=  976 RMS= 0.91874E-03 Markov E=    -401.9272897     t=   516303.1
Qu     126831 E=     -382.6898827543 steps=  764 RMS= 0.76136E-03 Markov E=    -401.9272897     t=   516305.7
Qu     126832 E=     -385.8403270566 steps=  794 RMS= 0.88315E-03 Markov E=    -401.9272897     t=   516308.4
Qu     126833 E=     -398.0762746655 steps=  524 RMS= 0.79613E-03 Markov E=    -401.9272897     t=   516310.0
Qu     126834 E=     3319.4370394188 steps=  798 RMS= 0.96453E-03 Markov E=    -401.9272897     t=   516312.8
Qu     126835 E=     -394.6520809894 steps=  734 RMS= 0.95805E-03 Markov E=    -401.9272897     t=   516315.4
Qu     126836 E=     -398.0783800896 steps=  671 RMS= 0.85660E-03 Markov E=    -401.9272897     t=   516317.6
Qu     126837 E=     -401.6840515521 steps=  360 RMS= 0.96877E-03 Markov E=    -401.9272897     t=   516318.6
Qu     126838 E=     -403.7797328818 steps=  444 RMS= 0.97872E-03 Markov E=    -401.6840516     t=   516319.9
Qu     126839 E=     -403.7797350345 steps=  350 RMS= 0.95993E-03 Markov E=    -403.7797329     t=   516320.8
Qu     126840 E=     -389.9623958750 steps=  452 RMS= 0.94177E-03 Markov E=    -403.7797350     t=   516322.1
Qu     126841 E=     -379.3531190474 steps=  841 RMS= 0.93545E-03 Markov E=    -403.7797350     t=   516324.9
Qu     126842 E=     -385.5771600301 steps=  947 RMS= 0.70576E-03 Markov E=    -403.7797350     t=   516328.3
WARNING - Quench  126843  did not converge
Qu     126843 E=  1455111.0122707180 steps=10000 RMS= 0.91143     Markov E=    -403.7797350     t=   516371.3
Qu     126844 E=     -387.5584938590 steps= 1055 RMS= 0.64390E-03 Markov E=    -403.7797350     t=   516375.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126845  did not converge
Qu     126845 E=     -388.9935861776 steps=  995 RMS= 0.41065E-02 Markov E=    -403.7797350     t=   516378.9
Qu     126846 E=     -403.7797248436 steps=  405 RMS= 0.89856E-03 Markov E=    -403.7797350     t=   516380.0
Qu     126847 E=     -403.4851530107 steps=  706 RMS= 0.78258E-03 Markov E=    -403.7797248     t=   516382.4
Qu     126848 E=     -381.2016683019 steps=  792 RMS= 0.96133E-03 Markov E=    -403.4851530     t=   516385.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126849  did not converge
Qu     126849 E=     -393.3049652914 steps=  995 RMS= 0.11204E-01 Markov E=    -403.4851530     t=   516389.0
Qu     126850 E=     -398.1360162707 steps=  829 RMS= 0.75046E-03 Markov E=    -403.4851530     t=   516391.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     126851 E=     -403.4851497261 steps=  425 RMS= 0.77457E-03 Markov E=    -403.4851530     t=   516393.1
Qu     126852 E=     -403.4851407798 steps=  864 RMS= 0.81981E-03 Markov E=    -403.4851497     t=   516396.3
Qu     126853 E=     -383.3580253479 steps=  752 RMS= 0.93719E-03 Markov E=    -403.4851408     t=   516398.8
Qu     126854 E=     -392.6821227131 steps=  902 RMS= 0.79296E-03 Markov E=    -403.4851408     t=   516402.2
Qu     126855 E=     -384.5022072566 steps=  881 RMS= 0.63090E-03 Markov E=    -403.4851408     t=   516405.2
Qu     126856 E=     -382.3754658998 steps=  541 RMS= 0.98998E-03 Markov E=    -403.4851408     t=   516406.8
Qu     126857 E=     -403.4851433606 steps=  409 RMS= 0.92250E-03 Markov E=    -403.4851408     t=   516408.0
Qu     126858 E=     -389.4382765160 steps=  853 RMS= 0.80718E-03 Markov E=    -403.4851434     t=   516411.1
Qu     126859 E=     -403.4851310675 steps=  396 RMS= 0.88790E-03 Markov E=    -403.4851434     t=   516412.1
Qu     126860 E=   148534.9103370043 steps= 5226 RMS= 0.87683E-03 Markov E=    -403.4851311     t=   516434.0
Qu     126861 E=     -403.4851345755 steps=  472 RMS= 0.81893E-03 Markov E=    -403.4851311     t=   516435.4
Qu     126862 E=     -386.1524558918 steps=  745 RMS= 0.83969E-03 Markov E=    -403.4851346     t=   516438.0
Qu     126863 E=     -381.2016889560 steps=  769 RMS= 0.55895E-03 Markov E=    -403.4851346     t=   516440.6
Qu     126864 E=     -385.1648200770 steps=  791 RMS= 0.99404E-03 Markov E=    -403.4851346     t=   516443.3
Qu     126865 E=     -391.4867633325 steps=  895 RMS= 0.82412E-03 Markov E=    -403.4851346     t=   516446.6
Qu     126866 E=     -392.0099765809 steps=  886 RMS= 0.80504E-03 Markov E=    -403.4851346     t=   516449.9
Qu     126867 E=     -391.7977628801 steps=  733 RMS= 0.94716E-03 Markov E=    -403.4851346     t=   516452.4
Qu     126868 E=     -396.5078576640 steps=  637 RMS= 0.83480E-03 Markov E=    -403.4851346     t=   516454.5
Qu     126869 E=     -383.1865103585 steps=  876 RMS= 0.87868E-03 Markov E=    -403.4851346     t=   516457.6
Qu     126870 E=     -403.4851502438 steps=  446 RMS= 0.83521E-03 Markov E=    -403.4851346     t=   516458.9
Qu     126871 E=     -403.4851547988 steps=  774 RMS= 0.96002E-03 Markov E=    -403.4851502     t=   516461.6
Qu     126872 E=     -403.4851618456 steps=  595 RMS= 0.63406E-03 Markov E=    -403.4851548     t=   516463.6
WARNING - Quench  126873  did not converge
Qu     126873 E=   941424.0136420332 steps=10000 RMS= 0.28027     Markov E=    -403.4851618     t=   516508.3
Qu     126874 E=     -401.3149563259 steps=  436 RMS= 0.87345E-03 Markov E=    -403.4851618     t=   516509.5
Qu     126875 E=     -374.9379251441 steps=  634 RMS= 0.94010E-03 Markov E=    -403.4851618     t=   516511.7
Qu     126876 E=     -403.4851604003 steps=  735 RMS= 0.96684E-03 Markov E=    -403.4851618     t=   516514.2
Qu     126877 E=     -385.4940488987 steps=  706 RMS= 0.96857E-03 Markov E=    -403.4851604     t=   516516.5
Qu     126878 E=     -397.1665841328 steps=  732 RMS= 0.80943E-03 Markov E=    -403.4851604     t=   516519.0
WARNING - Quench  126879  did not converge
Qu     126879 E=   968383.7052825348 steps=10000 RMS=  1.0509     Markov E=    -397.1665841     t=   516562.1
Qu     126880 E=     -400.4304840641 steps=  421 RMS= 0.99851E-03 Markov E=    -397.1665841     t=   516563.2
WARNING - Quench  126881  did not converge
Qu     126881 E=  1239981.2852085570 steps=10000 RMS= 0.23562     Markov E=    -400.4304841     t=   516607.4
Qu     126882 E=     -392.2717371605 steps=  722 RMS= 0.82834E-03 Markov E=    -400.4304841     t=   516609.9
Qu     126883 E=     -398.6819743567 steps=  449 RMS= 0.94529E-03 Markov E=    -400.4304841     t=   516611.2
Qu     126884 E=     -401.0434440037 steps=  370 RMS= 0.85164E-03 Markov E=    -398.6819744     t=   516612.1
Qu     126885 E=     -397.0346519467 steps=  423 RMS= 0.98963E-03 Markov E=    -401.0434440     t=   516613.3
WARNING - Quench  126886  did not converge
Qu     126886 E=  1068582.4075854540 steps=10000 RMS=  1.0673     Markov E=    -401.0434440     t=   516657.4
Qu     126887 E=     -382.7588653837 steps=  964 RMS= 0.86064E-03 Markov E=    -401.0434440     t=   516660.9
Qu     126888 E=     -385.0727898028 steps=  614 RMS= 0.80046E-03 Markov E=    -401.0434440     t=   516662.9
Qu     126889 E=     -401.0434430416 steps=  360 RMS= 0.92020E-03 Markov E=    -401.0434440     t=   516663.9
WARNING - Quench  126890  did not converge
Qu     126890 E=  1488130.9221211800 steps=10000 RMS=  1.9431     Markov E=    -401.0434430     t=   516707.4
Qu     126891 E=     -389.3644928422 steps=  804 RMS= 0.59139E-03 Markov E=    -401.0434430     t=   516710.2
Qu     126892 E=   147578.9450747657 steps= 4198 RMS= 0.96638E-03 Markov E=    -401.0434430     t=   516728.8
Qu     126893 E=     -398.9724780290 steps=  495 RMS= 0.96693E-03 Markov E=    -401.0434430     t=   516730.3
Qu     126894 E=     -388.0503047911 steps=  750 RMS= 0.92365E-03 Markov E=    -398.9724780     t=   516732.9
Qu     126895 E=     -398.9724501204 steps=  307 RMS= 0.82290E-03 Markov E=    -398.9724780     t=   516733.7
Qu     126896 E=     -394.9327929136 steps=  426 RMS= 0.85621E-03 Markov E=    -398.9724501     t=   516734.9
Qu     126897 E=     -379.5609119711 steps=  617 RMS= 0.67916E-03 Markov E=    -398.9724501     t=   516736.9
Qu     126898 E=     -398.9724896913 steps=  341 RMS= 0.84129E-03 Markov E=    -398.9724501     t=   516737.8
Qu     126899 E=     -394.9576611576 steps=  435 RMS= 0.69128E-03 Markov E=    -398.9724897     t=   516739.0
Qu     126900 E=     -392.6338456247 steps=  945 RMS= 0.97335E-03 Markov E=    -398.9724897     t=   516742.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     126901 E=     -389.6830761162 steps=  660 RMS= 0.85776E-03 Markov E=    -398.9724897     t=   516744.7
Qu     126902 E=     -386.8910580630 steps=  758 RMS= 0.58954E-03 Markov E=    -398.9724897     t=   516747.3
Qu     126903 E=     -386.5110787616 steps=  845 RMS= 0.88552E-03 Markov E=    -398.9724897     t=   516750.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126904  did not converge
Qu     126904 E=     -389.9265612269 steps=  993 RMS= 0.69625E-02 Markov E=    -398.9724897     t=   516754.0
Qu     126905 E=     -385.3620566644 steps=  526 RMS= 0.73426E-03 Markov E=    -398.9724897     t=   516755.7
Qu     126906 E=     -387.0599637149 steps=  432 RMS= 0.97243E-03 Markov E=    -398.9724897     t=   516756.9
WARNING - Quench  126907  did not converge
Qu     126907 E=  1243438.3161469220 steps=10000 RMS=  2.6900     Markov E=    -398.9724897     t=   516802.4
Qu     126908 E=     -399.6953474582 steps=  440 RMS= 0.89501E-03 Markov E=    -398.9724897     t=   516803.7
Qu     126909 E=     -380.8573570229 steps=  717 RMS= 0.86366E-03 Markov E=    -399.6953475     t=   516806.0
Qu     126910 E=     -389.9539446435 steps=  832 RMS= 0.58745E-03 Markov E=    -399.6953475     t=   516808.9
Qu     126911 E=     -397.9727073324 steps=  622 RMS= 0.85514E-03 Markov E=    -399.6953475     t=   516811.0
Qu     126912 E=     -384.8036227697 steps=  838 RMS= 0.90426E-03 Markov E=    -399.6953475     t=   516813.9
Qu     126913 E=     -397.8387965153 steps=  556 RMS= 0.85417E-03 Markov E=    -399.6953475     t=   516815.6
Qu     126914 E=     -395.6874138981 steps=  562 RMS= 0.99028E-03 Markov E=    -399.6953475     t=   516817.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126915  did not converge
Qu     126915 E=     -382.1561776331 steps=  997 RMS= 0.66183E-01 Markov E=    -399.6953475     t=   516821.0
Qu     126916 E=     -399.6952000582 steps=  376 RMS= 0.83272E-03 Markov E=    -399.6953475     t=   516822.0
Qu     126917 E=     -393.8381178295 steps=  648 RMS= 0.83220E-03 Markov E=    -399.6952001     t=   516824.1
Qu     126918 E=     -384.7796617783 steps=  760 RMS= 0.93815E-03 Markov E=    -399.6952001     t=   516826.7
Qu     126919 E=     -385.4387577232 steps=  381 RMS= 0.77825E-03 Markov E=    -399.6952001     t=   516827.7
WARNING - Quench  126920  did not converge
Qu     126920 E=   941468.8163472839 steps=10000 RMS=  1.5012     Markov E=    -399.6952001     t=   516873.8
Qu     126921 E=     -389.3133805302 steps=  783 RMS= 0.74687E-03 Markov E=    -399.6952001     t=   516876.4
Qu     126922 E=     -400.3606436686 steps=  629 RMS= 0.90632E-03 Markov E=    -399.6952001     t=   516878.5
Qu     126923 E=     -399.4083126222 steps=  687 RMS= 0.85634E-03 Markov E=    -400.3606437     t=   516880.8
Qu     126924 E=     -394.2918840751 steps=  563 RMS= 0.86729E-03 Markov E=    -399.4083126     t=   516882.6
Qu     126925 E=     -396.8759149449 steps=  620 RMS= 0.99781E-03 Markov E=    -399.4083126     t=   516884.6
Qu     126926 E=     -382.2185217239 steps=  744 RMS= 0.99549E-03 Markov E=    -399.4083126     t=   516887.0
Qu     126927 E=     -393.1269128574 steps=  705 RMS= 0.98881E-03 Markov E=    -399.4083126     t=   516889.4
Qu     126928 E=     -395.7838821011 steps=  492 RMS= 0.98639E-03 Markov E=    -399.4083126     t=   516890.9
Qu     126929 E=     -387.8784954531 steps=  816 RMS= 0.98963E-03 Markov E=    -399.4083126     t=   516893.7
Qu     126930 E=     -401.1572136751 steps=  518 RMS= 0.89845E-03 Markov E=    -399.4083126     t=   516895.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126931  did not converge
Qu     126931 E=     -387.9601276468 steps=  977 RMS= 0.73026E-02 Markov E=    -401.1572137     t=   516898.9
WARNING - Quench  126932  did not converge
Qu     126932 E=   942831.3809299318 steps=10000 RMS=  2.1538     Markov E=    -401.1572137     t=   516940.5
Qu     126933 E=     -380.1051216436 steps=  807 RMS= 0.87154E-03 Markov E=    -401.1572137     t=   516943.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126934  did not converge
Qu     126934 E=     -375.7566166512 steps=  996 RMS=  377.09     Markov E=    -401.1572137     t=   516947.0
Qu     126935 E=     -395.0582309236 steps=  432 RMS= 0.94939E-03 Markov E=    -401.1572137     t=   516948.2
Qu     126936 E=     -388.7345784095 steps=  797 RMS= 0.78472E-03 Markov E=    -401.1572137     t=   516950.9
Qu     126937 E=     -381.8923746775 steps=  782 RMS= 0.76241E-03 Markov E=    -401.1572137     t=   516953.6
Qu     126938 E=     -401.1572114018 steps=  394 RMS= 0.83625E-03 Markov E=    -401.1572137     t=   516954.7
WARNING - Quench  126939  did not converge
Qu     126939 E=   970748.4163641772 steps=10000 RMS= 0.13070     Markov E=    -401.1572114     t=   516997.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
Qu     126940 E=   404896.6545071526 steps= 8917 RMS= 0.91952E-03 Markov E=    -401.1572114     t=   517036.9
Qu     126941 E=     -397.8788379419 steps=  411 RMS= 0.86021E-03 Markov E=    -401.1572114     t=   517038.1
Qu     126942 E=     2104.9519735943 steps=  547 RMS= 0.85211E-03 Markov E=    -401.1572114     t=   517039.8
Qu     126943 E=     -383.0691701007 steps=  860 RMS= 0.86172E-03 Markov E=    -401.1572114     t=   517042.7
Qu     126944 E=     -401.1572084129 steps=  384 RMS= 0.80620E-03 Markov E=    -401.1572114     t=   517043.8
Qu     126945 E=     -379.3194170058 steps=  685 RMS= 0.83440E-03 Markov E=    -401.1572084     t=   517046.1
Qu     126946 E=     -388.1275548769 steps=  612 RMS= 0.68536E-03 Markov E=    -401.1572084     t=   517048.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126947  did not converge
Qu     126947 E=   612611.5145618616 steps= 8846 RMS= 0.75797E-02 Markov E=    -401.1572084     t=   517088.3
Qu     126948 E=     -392.5080896642 steps= 1020 RMS= 0.93717E-03 Markov E=    -401.1572084     t=   517092.1
WARNING - Quench  126949  did not converge
Qu     126949 E=  1458529.2040125360 steps=10000 RMS= 0.17808     Markov E=    -401.1572084     t=   517135.6
WARNING - Quench  126950  did not converge
Qu     126950 E=   404900.7692336375 steps=10000 RMS= 0.60253     Markov E=    -401.1572084     t=   517179.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     126951 E=     -386.4966480111 steps=  887 RMS= 0.65743E-03 Markov E=    -401.1572084     t=   517182.1
Qu     126952 E=     -388.3505555764 steps=  858 RMS= 0.74759E-03 Markov E=    -401.1572084     t=   517185.1
Qu     126953 E=     -387.4806875093 steps=  771 RMS= 0.99653E-03 Markov E=    -401.1572084     t=   517187.8
Qu     126954 E=     -378.7161464544 steps=  824 RMS= 0.97037E-03 Markov E=    -401.1572084     t=   517190.7
Qu     126955 E=     -396.3315201840 steps=  499 RMS= 0.98001E-03 Markov E=    -401.1572084     t=   517192.2
Qu     126956 E=     -401.1572117462 steps=  548 RMS= 0.77946E-03 Markov E=    -401.1572084     t=   517193.9
Qu     126957 E=     -383.9416087574 steps=  679 RMS= 0.98042E-03 Markov E=    -401.1572117     t=   517196.2
Qu     126958 E=     -383.2643924890 steps=  712 RMS= 0.77034E-03 Markov E=    -401.1572117     t=   517198.6
Qu     126959 E=     -386.4542276032 steps=  441 RMS= 0.92696E-03 Markov E=    -401.1572117     t=   517199.8
Qu     126960 E=     -387.2552310262 steps=  621 RMS= 0.75810E-03 Markov E=    -401.1572117     t=   517201.8
Qu     126961 E=     -388.3515882424 steps=  927 RMS= 0.83692E-03 Markov E=    -401.1572117     t=   517205.0
Qu     126962 E=     -380.3051952958 steps=  729 RMS= 0.79734E-03 Markov E=    -401.1572117     t=   517207.5
Qu     126963 E=     -385.2439343145 steps=  530 RMS= 0.96972E-03 Markov E=    -401.1572117     t=   517209.1
Qu     126964 E=     -383.9415305088 steps=  451 RMS= 0.68010E-03 Markov E=    -401.1572117     t=   517210.4
Qu     126965 E=     -401.1572185532 steps=  670 RMS= 0.61223E-03 Markov E=    -401.1572117     t=   517212.7
Qu     126966 E=     -386.0095499708 steps=  805 RMS= 0.87157E-03 Markov E=    -401.1572186     t=   517215.5
Qu     126967 E=     -401.2209160977 steps=  476 RMS= 0.84922E-03 Markov E=    -401.1572186     t=   517216.9
Qu     126968 E=     -374.2384492313 steps=  783 RMS= 0.50421E-03 Markov E=    -401.2209161     t=   517219.5
Qu     126969 E=     -396.4053075775 steps=  752 RMS= 0.92193E-03 Markov E=    -401.2209161     t=   517222.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126970  did not converge
Qu     126970 E=   941433.8665653005 steps= 8340 RMS= 0.29182E-01 Markov E=    -401.2209161     t=   517259.0
Qu     126971 E=     -390.0046029397 steps= 1134 RMS= 0.98095E-03 Markov E=    -401.2209161     t=   517263.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126972  did not converge
Qu     126972 E=     3260.7035950665 steps=  997 RMS= 0.45961E-02 Markov E=    -401.2209161     t=   517267.2
Qu     126973 E=     -395.6703985541 steps=  485 RMS= 0.88291E-03 Markov E=    -401.2209161     t=   517268.6
Qu     126974 E=     -385.5056624239 steps=  909 RMS= 0.64791E-03 Markov E=    -401.2209161     t=   517272.0
Qu     126975 E=     -401.2209183506 steps=  442 RMS= 0.59745E-03 Markov E=    -401.2209161     t=   517273.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126976  did not converge
Qu     126976 E=     -377.7265609707 steps=  982 RMS=  9.6910     Markov E=    -401.2209184     t=   517276.8
Qu     126977 E=     -377.4514700142 steps=  959 RMS= 0.62907E-03 Markov E=    -401.2209184     t=   517280.1
Qu     126978 E=     -375.6180916163 steps= 1023 RMS= 0.93875E-03 Markov E=    -401.2209184     t=   517283.8
Qu     126979 E=     -391.5329205733 steps=  643 RMS= 0.95658E-03 Markov E=    -401.2209184     t=   517285.9
Qu     126980 E=     -396.4855271416 steps=  374 RMS= 0.90508E-03 Markov E=    -401.2209184     t=   517286.9
Qu     126981 E=     -383.3031877059 steps=  731 RMS= 0.97799E-03 Markov E=    -401.2209184     t=   517289.3
Qu     126982 E=     -396.4855897631 steps=  430 RMS= 0.94680E-03 Markov E=    -401.2209184     t=   517290.5
Qu     126983 E=     -384.7826697033 steps=  715 RMS= 0.94312E-03 Markov E=    -396.4855898     t=   517292.9
Qu     126984 E=     -393.8175567919 steps=  447 RMS= 0.91427E-03 Markov E=    -396.4855898     t=   517294.2
Qu     126985 E=     -386.5778189328 steps=  605 RMS= 0.93693E-03 Markov E=    -396.4855898     t=   517296.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  126986  did not converge
Qu     126986 E=   403829.1427774247 steps= 8397 RMS= 0.10832E-01 Markov E=    -396.4855898     t=   517333.5
Qu     126987 E=     -396.4855943248 steps=  472 RMS= 0.63890E-03 Markov E=    -396.4855898     t=   517334.8
Qu     126988 E=     -396.4855561886 steps=  368 RMS= 0.97456E-03 Markov E=    -396.4855943     t=   517335.8
Qu     126989 E=     -375.3983756509 steps=  611 RMS= 0.96961E-03 Markov E=    -396.4855562     t=   517337.7
Qu     126990 E=     -386.9368867607 steps=  597 RMS= 0.86024E-03 Markov E=    -396.4855562     t=   517339.6
Qu     126991 E=     -382.4919593062 steps=  500 RMS= 0.99307E-03 Markov E=    -396.4855562     t=   517341.1
Qu     126992 E=     -393.8095406731 steps=  882 RMS= 0.90598E-03 Markov E=    -396.4855562     t=   517344.3
Qu     126993 E=     -396.4855294096 steps=  533 RMS= 0.95475E-03 Markov E=    -396.4855562     t=   517345.9
Qu     126994 E=     -382.7752586606 steps=  845 RMS= 0.95640E-03 Markov E=    -396.4855294     t=   517348.9
Qu     126995 E=     -396.3519043897 steps=  388 RMS= 0.90575E-03 Markov E=    -396.4855294     t=   517349.9
Qu     126996 E=     -386.5778272230 steps=  607 RMS= 0.84818E-03 Markov E=    -396.3519044     t=   517351.9
Qu     126997 E=     -377.0551480316 steps=  883 RMS= 0.89903E-03 Markov E=    -396.3519044     t=   517354.9
Qu     126998 E=     -390.1888546064 steps=  779 RMS= 0.70523E-03 Markov E=    -396.3519044     t=   517357.6
Qu     126999 E=     -398.3907740506 steps=  853 RMS= 0.99935E-03 Markov E=    -396.3519044     t=   517360.6
WARNING - Quench  127000  did not converge
Qu     127000 E=  1006106.9855424730 steps=10000 RMS=  1.3535     Markov E=    -398.3907741     t=   517404.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     127001 E=     -397.7970151615 steps=  525 RMS= 0.98048E-03 Markov E=    -398.3907741     t=   517406.6
Qu     127002 E=     -397.7973743551 steps=  621 RMS= 0.91920E-03 Markov E=    -397.7970152     t=   517408.6
Qu     127003 E=     -390.4320658920 steps=  549 RMS= 0.91522E-03 Markov E=    -397.7973744     t=   517410.3
Qu     127004 E=     -397.7973384200 steps=  394 RMS= 0.86805E-03 Markov E=    -397.7973744     t=   517411.4
WARNING - Quench  127005  did not converge
Qu     127005 E=  1068588.3828577090 steps=10000 RMS= 0.18245     Markov E=    -397.7973384     t=   517455.2
Qu     127006 E=     -389.4102309368 steps=  745 RMS= 0.90064E-03 Markov E=    -397.7973384     t=   517457.7
Qu     127007 E=     -386.5438363095 steps=  464 RMS= 0.84996E-03 Markov E=    -397.7973384     t=   517459.3
Qu     127008 E=     -397.7973827664 steps=  590 RMS= 0.79677E-03 Markov E=    -397.7973384     t=   517461.6
Qu     127009 E=     -397.8991265668 steps=  498 RMS= 0.96913E-03 Markov E=    -397.7973828     t=   517463.3
Qu     127010 E=     -397.8991116675 steps=  319 RMS= 0.93106E-03 Markov E=    -397.8991266     t=   517464.2
Qu     127011 E=     -397.8990937852 steps=  432 RMS= 0.75476E-03 Markov E=    -397.8991117     t=   517465.6
Qu     127012 E=     -394.5271782510 steps=  405 RMS= 0.94291E-03 Markov E=    -397.8990938     t=   517466.9
Qu     127013 E=     -397.8990913689 steps=  550 RMS= 0.95917E-03 Markov E=    -397.8990938     t=   517468.9
Qu     127014 E=     -397.8991168953 steps=  375 RMS= 0.99928E-03 Markov E=    -397.8990914     t=   517470.0
Qu     127015 E=     -389.9770038068 steps=  631 RMS= 0.73178E-03 Markov E=    -397.8991169     t=   517472.5
Qu     127016 E=     -396.0035727726 steps=  748 RMS= 0.80658E-03 Markov E=    -397.8991169     t=   517475.6
Qu     127017 E=     -391.7493154093 steps=  501 RMS= 0.88947E-03 Markov E=    -397.8991169     t=   517477.4
Qu     127018 E=     -397.9425175226 steps=  434 RMS= 0.99168E-03 Markov E=    -397.8991169     t=   517478.7
Qu     127019 E=     -397.9424927539 steps=  382 RMS= 0.79211E-03 Markov E=    -397.9425175     t=   517479.9
Qu     127020 E=     -397.9424719013 steps=  355 RMS= 0.94255E-03 Markov E=    -397.9424928     t=   517480.9
Qu     127021 E=     -378.9508747382 steps=  740 RMS= 0.94565E-03 Markov E=    -397.9424719     t=   517483.9
Qu     127022 E=     -397.9424775849 steps=  392 RMS= 0.78414E-03 Markov E=    -397.9424719     t=   517485.1
Qu     127023 E=     -390.3312313018 steps=  992 RMS= 0.91633E-03 Markov E=    -397.9424776     t=   517489.5
Qu     127024 E=     -397.9424997065 steps=  475 RMS= 0.80618E-03 Markov E=    -397.9424776     t=   517491.1
Qu     127025 E=     -390.4320681965 steps=  533 RMS= 0.97796E-03 Markov E=    -397.9424997     t=   517493.0
Qu     127026 E=     -385.7725235866 steps=  797 RMS= 0.84230E-03 Markov E=    -397.9424997     t=   517496.3
Qu     127027 E=     -384.0082052332 steps=  730 RMS= 0.95840E-03 Markov E=    -397.9424997     t=   517499.3
Qu     127028 E=     -397.9424650904 steps=  368 RMS= 0.96493E-03 Markov E=    -397.9424997     t=   517500.4
Qu     127029 E=     -383.8787812022 steps=  550 RMS= 0.97043E-03 Markov E=    -397.9424651     t=   517502.4
Qu     127030 E=     -387.4309823713 steps=  566 RMS= 0.88432E-03 Markov E=    -397.9424651     t=   517504.5
Qu     127031 E=     -387.7159527414 steps=  886 RMS= 0.81393E-03 Markov E=    -397.9424651     t=   517508.5
Qu     127032 E=     -388.2792240241 steps=  777 RMS= 0.96955E-03 Markov E=    -397.9424651     t=   517511.7
Qu     127033 E=     -397.9425155606 steps=  431 RMS= 0.99041E-03 Markov E=    -397.9424651     t=   517513.1
Qu     127034 E=     -382.0996543098 steps=  951 RMS= 0.65279E-03 Markov E=    -397.9425156     t=   517517.3
Qu     127035 E=     -390.3990673771 steps=  529 RMS= 0.91445E-03 Markov E=    -397.9425156     t=   517519.2
Qu     127036 E=     2982.0379581339 steps= 1036 RMS= 0.69891E-03 Markov E=    -397.9425156     t=   517523.9
Qu     127037 E=     -381.4371994785 steps=  491 RMS= 0.93194E-03 Markov E=    -397.9425156     t=   517525.6
Qu     127038 E=     -397.8471605828 steps=  614 RMS= 0.92957E-03 Markov E=    -397.9425156     t=   517527.9
Qu     127039 E=     -393.6549800846 steps=  491 RMS= 0.93536E-03 Markov E=    -397.8471606     t=   517529.6
Qu     127040 E=     -397.8991115308 steps=  483 RMS= 0.91403E-03 Markov E=    -397.8471606     t=   517531.3
Qu     127041 E=     -382.8004707021 steps=  670 RMS= 0.81121E-03 Markov E=    -397.8991115     t=   517533.9
Qu     127042 E=     -398.4337115129 steps=  547 RMS= 0.98134E-03 Markov E=    -397.8991115     t=   517535.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127043  did not converge
Qu     127043 E=     -384.8661461497 steps=  982 RMS= 0.31913E-01 Markov E=    -398.4337115     t=   517540.5
Qu     127044 E=     -391.7493410995 steps=  790 RMS= 0.93034E-03 Markov E=    -398.4337115     t=   517543.9
Qu     127045 E=     -398.5780029747 steps=  345 RMS= 0.93572E-03 Markov E=    -398.4337115     t=   517544.9
Qu     127046 E=     -398.4337099220 steps=  418 RMS= 0.93698E-03 Markov E=    -398.5780030     t=   517546.2
Qu     127047 E=     -389.9066831106 steps=  594 RMS= 0.48106E-03 Markov E=    -398.4337099     t=   517548.4
Qu     127048 E=     -398.4336916098 steps=  420 RMS= 0.73962E-03 Markov E=    -398.4337099     t=   517549.7
Qu     127049 E=   147587.1585767439 steps= 4364 RMS= 0.83171E-03 Markov E=    -398.4336916     t=   517573.4
Qu     127050 E=     -398.4337192381 steps=  695 RMS= 0.99630E-03 Markov E=    -398.4336916     t=   517576.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     127051 E=     -387.3374058877 steps=  854 RMS= 0.97521E-03 Markov E=    -398.4337192     t=   517579.8
Qu     127052 E=     -398.4336339368 steps=  397 RMS= 0.94794E-03 Markov E=    -398.4337192     t=   517581.0
Qu     127053 E=     -392.0789352924 steps=  754 RMS= 0.79885E-03 Markov E=    -398.4336339     t=   517584.1
Qu     127054 E=     -387.4309434134 steps=  713 RMS= 0.90128E-03 Markov E=    -398.4336339     t=   517587.0
Qu     127055 E=     -398.4337060280 steps=  606 RMS= 0.84646E-03 Markov E=    -398.4336339     t=   517589.4
Qu     127056 E=     -387.4934546374 steps=  652 RMS= 0.83501E-03 Markov E=    -398.4337060     t=   517591.9
Qu     127057 E=     -390.2702441276 steps=  677 RMS= 0.86050E-03 Markov E=    -398.4337060     t=   517594.6
Qu     127058 E=     -390.0683944858 steps=  760 RMS= 0.86268E-03 Markov E=    -398.4337060     t=   517597.7
WARNING - Quench  127059  did not converge
Qu     127059 E=  1239981.6716489160 steps=10000 RMS= 0.25698     Markov E=    -398.4337060     t=   517653.6
WARNING - Quench  127060  did not converge
Qu     127060 E=   969788.6283814398 steps=10000 RMS=  2.8884     Markov E=    -398.4337060     t=   517706.6
Qu     127061 E=     -398.4336965841 steps=  396 RMS= 0.74558E-03 Markov E=    -398.4337060     t=   517707.8
Qu     127062 E=     2095.5030189007 steps=  821 RMS= 0.73849E-03 Markov E=    -398.4336966     t=   517711.4
Qu     127063 E=     -398.4336691142 steps=  385 RMS= 0.96823E-03 Markov E=    -398.4336966     t=   517712.6
Qu     127064 E=     -398.4337320405 steps=  482 RMS= 0.93806E-03 Markov E=    -398.4336691     t=   517714.2
Qu     127065 E=     -398.4337058354 steps=  439 RMS= 0.63423E-03 Markov E=    -398.4337320     t=   517715.6
Qu     127066 E=     -398.5780134063 steps=  468 RMS= 0.85493E-03 Markov E=    -398.4337058     t=   517717.2
Qu     127067 E=     -375.3229101956 steps=  697 RMS= 0.93881E-03 Markov E=    -398.5780134     t=   517720.0
Qu     127068 E=     -389.3905819467 steps=  639 RMS= 0.97126E-03 Markov E=    -398.5780134     t=   517722.5
Qu     127069 E=     -383.4030057393 steps=  896 RMS= 0.78601E-03 Markov E=    -398.5780134     t=   517726.2
Qu     127070 E=     -398.4337301580 steps=  641 RMS= 0.99935E-03 Markov E=    -398.5780134     t=   517728.7
Qu     127071 E=     -388.8669535887 steps= 1172 RMS= 0.71807E-03 Markov E=    -398.4337302     t=   517734.0
Qu     127072 E=     2981.1941522904 steps=  723 RMS= 0.90403E-03 Markov E=    -398.4337302     t=   517737.0
Qu     127073 E=     -398.5780329228 steps=  513 RMS= 0.97212E-03 Markov E=    -398.4337302     t=   517738.9
Qu     127074 E=     -386.9981338835 steps=  769 RMS= 0.91618E-03 Markov E=    -398.5780329     t=   517742.2
Qu     127075 E=     -398.5780103918 steps=  427 RMS= 0.97399E-03 Markov E=    -398.5780329     t=   517743.5
Qu     127076 E=     -390.3242239210 steps=  604 RMS= 0.94192E-03 Markov E=    -398.5780104     t=   517745.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127077  did not converge
Qu     127077 E=     -393.0656186327 steps=  983 RMS= 0.16024E-01 Markov E=    -398.5780104     t=   517750.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127078  did not converge
Qu     127078 E=     -389.3484374710 steps=  991 RMS= 0.10153     Markov E=    -398.5780104     t=   517755.1
Qu     127079 E=     -389.4443153303 steps=  680 RMS= 0.99058E-03 Markov E=    -398.5780104     t=   517757.8
Qu     127080 E=     -390.4972772188 steps=  790 RMS= 0.93722E-03 Markov E=    -398.5780104     t=   517761.2
Qu     127081 E=     -394.1480847435 steps=  450 RMS= 0.90823E-03 Markov E=    -398.5780104     t=   517762.6
Qu     127082 E=     -395.1260166819 steps=  842 RMS= 0.82577E-03 Markov E=    -398.5780104     t=   517766.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127083  did not converge
Qu     127083 E=     -395.8376901170 steps=  989 RMS= 0.14853E-01 Markov E=    -398.5780104     t=   517770.8
Qu     127084 E=     -378.2020535290 steps=  807 RMS= 0.69448E-03 Markov E=    -398.5780104     t=   517774.3
Qu     127085 E=     -398.4337055374 steps=  400 RMS= 0.91348E-03 Markov E=    -398.5780104     t=   517775.5
Qu     127086 E=     -401.1807253220 steps=  446 RMS= 0.99662E-03 Markov E=    -398.4337055     t=   517777.0
Qu     127087 E=     -391.8718250916 steps=  450 RMS= 0.99255E-03 Markov E=    -401.1807253     t=   517778.4
Qu     127088 E=     3262.7155797656 steps= 1016 RMS= 0.81500E-03 Markov E=    -401.1807253     t=   517782.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127089  did not converge
Qu     127089 E=     -389.0468589584 steps=  992 RMS= 0.21984     Markov E=    -401.1807253     t=   517787.3
Qu     127090 E=     -400.9713712660 steps=  929 RMS= 0.98880E-03 Markov E=    -401.1807253     t=   517791.3
Qu     127091 E=     -401.0125741123 steps=  357 RMS= 0.82715E-03 Markov E=    -400.9713713     t=   517792.4
Qu     127092 E=     -399.2539265509 steps=  421 RMS= 0.86540E-03 Markov E=    -401.0125741     t=   517793.7
Qu     127093 E=     -392.3885888840 steps=  914 RMS= 0.69473E-03 Markov E=    -399.2539266     t=   517797.6
Qu     127094 E=     -395.1916308788 steps= 1089 RMS= 0.77229E-03 Markov E=    -399.2539266     t=   517802.5
Qu     127095 E=     -393.3539574454 steps=  502 RMS= 0.82686E-03 Markov E=    -399.2539266     t=   517804.3
Qu     127096 E=     -393.5531274981 steps= 1023 RMS= 0.99079E-03 Markov E=    -399.2539266     t=   517809.0
Qu     127097 E=     -386.5082894251 steps=  956 RMS= 0.92998E-03 Markov E=    -399.2539266     t=   517813.3
Qu     127098 E=     2969.2841103429 steps=  593 RMS= 0.81952E-03 Markov E=    -399.2539266     t=   517815.5
Qu     127099 E=     -393.7538113610 steps=  587 RMS= 0.88405E-03 Markov E=    -399.2539266     t=   517817.8
Qu     127100 E=     -388.3518425503 steps=  644 RMS= 0.96004E-03 Markov E=    -399.2539266     t=   517820.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127101  did not converge
Qu     127101 E=   147960.6889741829 steps=  197 RMS=  4863.5     Markov E=    -399.2539266     t=   517822.0
LYS  12 in SEG  1 has failed the amide bond check with angle65.272 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     127102 E=     -399.6543369078 steps=  579 RMS= 0.71816E-03 Markov E=    -399.2539266     t=   517824.2
Qu     127103 E=     -380.4973451860 steps=  693 RMS= 0.77448E-03 Markov E=    -399.6543369     t=   517826.9
Qu     127104 E=     -399.6542268063 steps=  449 RMS= 0.95041E-03 Markov E=    -399.6543369     t=   517828.4
Qu     127105 E=     -399.6543174235 steps=  479 RMS= 0.81155E-03 Markov E=    -399.6542268     t=   517829.9
Qu     127106 E=     -396.9507193020 steps=  415 RMS= 0.79192E-03 Markov E=    -399.6543174     t=   517831.2
Qu     127107 E=     -394.2662501586 steps=  591 RMS= 0.70009E-03 Markov E=    -399.6543174     t=   517833.4
Qu     127108 E=     -391.4148693841 steps=  753 RMS= 0.97689E-03 Markov E=    -399.6543174     t=   517836.5
Qu     127109 E=     3311.3582263813 steps=  800 RMS= 0.66056E-03 Markov E=    -399.6543174     t=   517839.8
Qu     127110 E=     -394.5356406734 steps=  819 RMS= 0.84130E-03 Markov E=    -399.6543174     t=   517843.4
Qu     127111 E=     3312.5607495986 steps=  826 RMS= 0.77943E-03 Markov E=    -399.6543174     t=   517846.9
Qu     127112 E=     -399.6542044365 steps=  400 RMS= 0.86939E-03 Markov E=    -399.6543174     t=   517848.1
Qu     127113 E=     -399.6542440974 steps=  373 RMS= 0.90329E-03 Markov E=    -399.6542044     t=   517849.2
Qu     127114 E=     -377.6871446563 steps=  908 RMS= 0.38626E-03 Markov E=    -399.6542441     t=   517852.9
Qu     127115 E=     -398.7014114259 steps=  500 RMS= 0.93336E-03 Markov E=    -399.6542441     t=   517854.7
Qu     127116 E=     -384.8697476862 steps=  889 RMS= 0.41815E-03 Markov E=    -399.6542441     t=   517858.5
Qu     127117 E=     -399.6542751992 steps=  601 RMS= 0.93830E-03 Markov E=    -399.6542441     t=   517860.9
Qu     127118 E=     -398.6886607341 steps=  517 RMS= 0.74483E-03 Markov E=    -399.6542752     t=   517862.7
Qu     127119 E=     -395.2637130060 steps=  479 RMS= 0.97208E-03 Markov E=    -399.6542752     t=   517864.4
Qu     127120 E=     -394.2660645085 steps=  607 RMS= 0.99888E-03 Markov E=    -399.6542752     t=   517866.7
Qu     127121 E=     -397.8284832816 steps=  434 RMS= 0.99133E-03 Markov E=    -399.6542752     t=   517868.1
Qu     127122 E=     -394.5623307479 steps=  494 RMS= 0.61195E-03 Markov E=    -399.6542752     t=   517869.8
Qu     127123 E=     -397.2048647835 steps=  742 RMS= 0.94424E-03 Markov E=    -399.6542752     t=   517873.0
Qu     127124 E=     -392.9485354873 steps=  777 RMS= 0.88564E-03 Markov E=    -399.6542752     t=   517876.3
Qu     127125 E=     -390.2262260455 steps=  840 RMS= 0.81814E-03 Markov E=    -399.6542752     t=   517879.8
Qu     127126 E=     -392.2549970915 steps=  662 RMS= 0.95323E-03 Markov E=    -399.6542752     t=   517882.5
Qu     127127 E=     -401.1807491617 steps=  394 RMS= 0.94430E-03 Markov E=    -399.6542752     t=   517883.7
Qu     127128 E=     -399.6329820248 steps=  627 RMS= 0.79264E-03 Markov E=    -401.1807492     t=   517886.2
Qu     127129 E=     -398.9595289828 steps=  399 RMS= 0.88809E-03 Markov E=    -399.6329820     t=   517887.4
Qu     127130 E=     2973.1787442333 steps=  529 RMS= 0.89721E-03 Markov E=    -399.6329820     t=   517889.3
WARNING - Quench  127131  did not converge
Qu     127131 E=  5097814.0745387150 steps=10000 RMS=  6.6670     Markov E=    -399.6329820     t=   517944.3
Qu     127132 E=     -399.6329786297 steps=  726 RMS= 0.85324E-03 Markov E=    -399.6329820     t=   517947.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127133  did not converge
Qu     127133 E=   555672.2758842853 steps= 5900 RMS= 0.62536E-02 Markov E=    -399.6329786     t=   517980.3
WARNING - Quench  127134  did not converge
Qu     127134 E=  1063055.2913440850 steps=10000 RMS= 0.16444     Markov E=    -399.6329786     t=   518035.1
Qu     127135 E=     -401.1807612368 steps=  397 RMS= 0.92121E-03 Markov E=    -399.6329786     t=   518036.3
Qu     127136 E=     -387.9766913625 steps=  737 RMS= 0.92255E-03 Markov E=    -401.1807612     t=   518039.3
Qu     127137 E=     -391.0370288333 steps=  629 RMS= 0.91629E-03 Markov E=    -401.1807612     t=   518041.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127138  did not converge
Qu     127138 E=  1455096.4013062280 steps= 8131 RMS= 0.70811E-02 Markov E=    -401.1807612     t=   518086.3
Qu     127139 E=     -401.1807673825 steps=  427 RMS= 0.95000E-03 Markov E=    -401.1807612     t=   518087.7
Qu     127140 E=     -386.1522829575 steps=  438 RMS= 0.97690E-03 Markov E=    -401.1807674     t=   518089.1
WARNING - Quench  127141  did not converge
Qu     127141 E=  1442184.8619212750 steps=10000 RMS= 0.47232     Markov E=    -401.1807674     t=   518143.7
Qu     127142 E=     -398.6883246972 steps=  616 RMS= 0.83575E-03 Markov E=    -401.1807674     t=   518146.0
Qu     127143 E=     -393.2991622487 steps=  847 RMS= 0.80342E-03 Markov E=    -401.1807674     t=   518149.7
Qu     127144 E=     -401.1807808616 steps=  476 RMS= 0.80144E-03 Markov E=    -401.1807674     t=   518151.3
Qu     127145 E=     -397.1687709334 steps=  533 RMS= 0.96237E-03 Markov E=    -401.1807809     t=   518153.0
Qu     127146 E=     -397.0047036853 steps= 1109 RMS= 0.68694E-03 Markov E=    -401.1807809     t=   518157.2
Qu     127147 E=     -384.8911264690 steps= 1126 RMS= 0.56464E-03 Markov E=    -401.1807809     t=   518161.1
Qu     127148 E=     -395.1342373763 steps=  599 RMS= 0.76027E-03 Markov E=    -401.1807809     t=   518163.0
Qu     127149 E=     -401.1807504725 steps=  405 RMS= 0.91442E-03 Markov E=    -401.1807809     t=   518164.1
Qu     127150 E=     -401.1807878695 steps=  584 RMS= 0.76926E-03 Markov E=    -401.1807505     t=   518166.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     127151 E=     -401.1807724898 steps=  514 RMS= 0.96217E-03 Markov E=    -401.1807879     t=   518167.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127152  did not converge
Qu     127152 E=  1455107.3412616730 steps= 9320 RMS= 0.26329E-01 Markov E=    -401.1807725     t=   518207.8
Qu     127153 E=     -397.2041640326 steps=  616 RMS= 0.71822E-03 Markov E=    -401.1807725     t=   518209.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127154  did not converge
Qu     127154 E=   161900.3522675321 steps= 8315 RMS= 0.10388E-02 Markov E=    -401.1807725     t=   518245.7
Qu     127155 E=     -401.1807296166 steps=  434 RMS= 0.95937E-03 Markov E=    -401.1807725     t=   518247.0
Qu     127156 E=     -401.1807754119 steps=  401 RMS= 0.90377E-03 Markov E=    -401.1807296     t=   518248.1
Qu     127157 E=     -393.7659950469 steps=  650 RMS= 0.89256E-03 Markov E=    -401.1807754     t=   518250.2
Qu     127158 E=     -391.5643742416 steps=  557 RMS= 0.81322E-03 Markov E=    -401.1807754     t=   518252.0
Qu     127159 E=     -394.2661860426 steps=  544 RMS= 0.88353E-03 Markov E=    -401.1807754     t=   518253.7
Qu     127160 E=     -399.6328494576 steps=  766 RMS= 0.96602E-03 Markov E=    -401.1807754     t=   518256.4
Qu     127161 E=     -391.2114412258 steps=  794 RMS= 0.67767E-03 Markov E=    -399.6328495     t=   518259.2
Qu     127162 E=     -399.6329264035 steps=  406 RMS= 0.74864E-03 Markov E=    -399.6328495     t=   518260.3
Qu     127163 E=     -399.6329598230 steps=  425 RMS= 0.99677E-03 Markov E=    -399.6329264     t=   518261.5
Qu     127164 E=     -397.9162161795 steps=  530 RMS= 0.82335E-03 Markov E=    -399.6329598     t=   518263.1
WARNING - Quench  127165  did not converge
Qu     127165 E=  1063053.7732960220 steps=10000 RMS= 0.23222     Markov E=    -397.9162162     t=   518307.3
Qu     127166 E=     -399.9228603250 steps=  471 RMS= 0.98946E-03 Markov E=    -397.9162162     t=   518308.6
Qu     127167 E=     -387.5719561927 steps=  910 RMS= 0.83188E-03 Markov E=    -399.9228603     t=   518311.9
Qu     127168 E=     -399.9228348885 steps=  395 RMS= 0.91150E-03 Markov E=    -399.9228603     t=   518313.0
Qu     127169 E=     -399.6105929403 steps=  408 RMS= 0.99035E-03 Markov E=    -399.9228349     t=   518314.1
Qu     127170 E=     -399.6106262342 steps=  453 RMS= 0.73008E-03 Markov E=    -399.6105929     t=   518315.4
Qu     127171 E=     -381.5100462982 steps= 1021 RMS= 0.95948E-03 Markov E=    -399.6106262     t=   518319.3
Qu     127172 E=     -391.0395271164 steps=  700 RMS= 0.59172E-03 Markov E=    -399.6106262     t=   518321.6
Qu     127173 E=     -395.5847320428 steps=  385 RMS= 0.87310E-03 Markov E=    -399.6106262     t=   518322.7
Qu     127174 E=     -398.8168950772 steps=  490 RMS= 0.82877E-03 Markov E=    -399.6106262     t=   518324.1
WARNING - Quench  127175  did not converge
Qu     127175 E=  1455104.4934278060 steps=10000 RMS= 0.72673     Markov E=    -399.6106262     t=   518367.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127176  did not converge
Qu     127176 E=     -384.2554250939 steps=  986 RMS= 0.21586E-01 Markov E=    -399.6106262     t=   518371.0
Qu     127177 E=     -396.5703655133 steps=  809 RMS= 0.86405E-03 Markov E=    -399.6106262     t=   518373.8
Qu     127178 E=     -398.6269990460 steps=  602 RMS= 0.87725E-03 Markov E=    -399.6106262     t=   518375.8
Qu     127179 E=     -393.1203547157 steps=  700 RMS= 0.79450E-03 Markov E=    -399.6106262     t=   518378.1
Qu     127180 E=     -395.5847803940 steps=  530 RMS= 0.79504E-03 Markov E=    -399.6106262     t=   518379.8
Qu     127181 E=     -397.5342898702 steps=  440 RMS= 0.88562E-03 Markov E=    -399.6106262     t=   518381.0
Qu     127182 E=     -397.5165644765 steps=  773 RMS= 0.82935E-03 Markov E=    -397.5342899     t=   518383.7
Qu     127183 E=     -390.4955940029 steps=  803 RMS= 0.62354E-03 Markov E=    -397.5165645     t=   518386.6
WARNING - Quench  127184  did not converge
Qu     127184 E=  1240000.2876328540 steps=10000 RMS=  5.1107     Markov E=    -397.5165645     t=   518429.4
Qu     127185 E=     -385.9742671281 steps=  605 RMS= 0.92862E-03 Markov E=    -397.5165645     t=   518431.4
Qu     127186 E=   147590.9623019598 steps= 5592 RMS= 0.99793E-03 Markov E=    -397.5165645     t=   518455.2
Qu     127187 E=     -388.4359248901 steps=  568 RMS= 0.98795E-03 Markov E=    -397.5165645     t=   518457.0
Qu     127188 E=     -398.5368102223 steps=  600 RMS= 0.99228E-03 Markov E=    -397.5165645     t=   518459.0
Qu     127189 E=     -398.3764604401 steps=  405 RMS= 0.88278E-03 Markov E=    -398.5368102     t=   518460.1
Qu     127190 E=     -390.2686600380 steps= 1311 RMS= 0.88049E-03 Markov E=    -398.3764604     t=   518465.2
Qu     127191 E=     -390.1784541279 steps=  974 RMS= 0.79295E-03 Markov E=    -398.3764604     t=   518468.7
Qu     127192 E=     -389.0177311088 steps=  847 RMS= 0.84823E-03 Markov E=    -398.3764604     t=   518471.7
Qu     127193 E=     -398.5367921807 steps=  388 RMS= 0.87681E-03 Markov E=    -398.3764604     t=   518472.8
Qu     127194 E=     -389.0471956789 steps=  881 RMS= 0.75462E-03 Markov E=    -398.5367922     t=   518476.0
Qu     127195 E=     -397.3670864419 steps=  475 RMS= 0.90763E-03 Markov E=    -398.5367922     t=   518477.4
Qu     127196 E=     -397.3670916943 steps=  429 RMS= 0.90324E-03 Markov E=    -397.3670864     t=   518478.6
Qu     127197 E=     -399.0674227268 steps=  491 RMS= 0.99118E-03 Markov E=    -397.3670917     t=   518480.1
Qu     127198 E=     -391.9494319862 steps=  928 RMS= 0.90539E-03 Markov E=    -399.0674227     t=   518483.5
Qu     127199 E=     -399.0674464532 steps=  489 RMS= 0.86550E-03 Markov E=    -399.0674227     t=   518484.9
Qu     127200 E=     -399.0674487641 steps=  470 RMS= 0.80993E-03 Markov E=    -399.0674465     t=   518486.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     127201 E=     -390.2514651502 steps=  658 RMS= 0.94295E-03 Markov E=    -399.0674488     t=   518489.0
Qu     127202 E=     -399.0674683392 steps=  432 RMS= 0.98025E-03 Markov E=    -399.0674488     t=   518490.4
Qu     127203 E=     -397.3671173578 steps=  810 RMS= 0.69597E-03 Markov E=    -399.0674683     t=   518493.8
Qu     127204 E=     -397.3670167843 steps=  446 RMS= 0.81439E-03 Markov E=    -397.3671174     t=   518495.3
Qu     127205 E=     -397.3671100193 steps=  459 RMS= 0.95609E-03 Markov E=    -397.3670168     t=   518496.8
Qu     127206 E=     -397.3671021165 steps=  529 RMS= 0.94916E-03 Markov E=    -397.3671100     t=   518498.6
Qu     127207 E=     -391.7860173771 steps= 1032 RMS= 0.96682E-03 Markov E=    -397.3671021     t=   518503.2
Qu     127208 E=     -390.2513529007 steps=  499 RMS= 0.98054E-03 Markov E=    -397.3671021     t=   518504.9
Qu     127209 E=     -397.3670964768 steps=  803 RMS= 0.72535E-03 Markov E=    -397.3671021     t=   518508.2
Qu     127210 E=     -385.3942260357 steps=  610 RMS= 0.86874E-03 Markov E=    -397.3670965     t=   518510.6
Qu     127211 E=     -391.0013377628 steps=  716 RMS= 0.89440E-03 Markov E=    -397.3670965     t=   518513.5
Qu     127212 E=     -393.8879738448 steps=  728 RMS= 0.53063E-03 Markov E=    -397.3670965     t=   518516.5
Qu     127213 E=     -382.3579905546 steps= 1111 RMS= 0.71035E-03 Markov E=    -397.3670965     t=   518521.6
Qu     127214 E=     -397.2110712893 steps=  557 RMS= 0.95310E-03 Markov E=    -397.3670965     t=   518523.6
Qu     127215 E=     -387.5049411045 steps=  615 RMS= 0.68524E-03 Markov E=    -397.2110713     t=   518526.0
Qu     127216 E=     -398.5367720487 steps=  607 RMS= 0.88866E-03 Markov E=    -397.2110713     t=   518528.3
Qu     127217 E=     -398.5367976076 steps=  342 RMS= 0.90507E-03 Markov E=    -398.5367720     t=   518529.3
Qu     127218 E=     -388.3612408390 steps=  768 RMS= 0.96148E-03 Markov E=    -398.5367976     t=   518532.5
WARNING - Quench  127219  did not converge
Qu     127219 E=  1263782.0264752030 steps=10000 RMS=  18.078     Markov E=    -398.5367976     t=   518586.3
Qu     127220 E=     -387.4001333968 steps=  619 RMS= 0.86762E-03 Markov E=    -398.5367976     t=   518588.6
Qu     127221 E=     -398.5367864775 steps=  622 RMS= 0.93888E-03 Markov E=    -398.5367976     t=   518591.0
WARNING - Quench  127222  did not converge
Qu     127222 E=  1019876.5254453890 steps=10000 RMS=  2.0558     Markov E=    -398.5367865     t=   518645.8
Qu     127223 E=     -398.5368092384 steps=  424 RMS= 0.66457E-03 Markov E=    -398.5367865     t=   518647.1
Qu     127224 E=     -393.9840516223 steps=  637 RMS= 0.91469E-03 Markov E=    -398.5368092     t=   518649.6
Qu     127225 E=     -398.5370920596 steps=  742 RMS= 0.79023E-03 Markov E=    -398.5368092     t=   518652.6
Qu     127226 E=     -389.0289585561 steps=  818 RMS= 0.96545E-03 Markov E=    -398.5370921     t=   518656.0
Qu     127227 E=     -398.5368040219 steps=  384 RMS= 0.84676E-03 Markov E=    -398.5370921     t=   518657.2
Qu     127228 E=     -397.5340606575 steps=  717 RMS= 0.69561E-03 Markov E=    -398.5368040     t=   518660.2
Qu     127229 E=     -397.1010833033 steps=  820 RMS= 0.87177E-03 Markov E=    -397.5340607     t=   518663.6
Qu     127230 E=     -397.5350028233 steps=  667 RMS= 0.92601E-03 Markov E=    -397.1010833     t=   518666.3
WARNING - Quench  127231  did not converge
Qu     127231 E=  1263779.4261268230 steps=10000 RMS= 0.26239     Markov E=    -397.5350028     t=   518720.6
Qu     127232 E=     -397.5340786443 steps=  553 RMS= 0.96398E-03 Markov E=    -397.5350028     t=   518722.6
Qu     127233 E=     -391.5247140549 steps=  724 RMS= 0.63255E-03 Markov E=    -397.5340786     t=   518725.7
Qu     127234 E=     -390.0881608128 steps=  407 RMS= 0.79184E-03 Markov E=    -397.5340786     t=   518727.0
Qu     127235 E=     -397.5266590123 steps=  631 RMS= 0.95021E-03 Markov E=    -397.5340786     t=   518729.5
WARNING - Quench  127236  did not converge
Qu     127236 E=   402631.6606533352 steps=10000 RMS= 0.29362     Markov E=    -397.5266590     t=   518787.0
Qu     127237 E=     -369.1384604340 steps= 1073 RMS= 0.87618E-03 Markov E=    -397.5266590     t=   518791.8
Qu     127238 E=     -382.2424023749 steps=  764 RMS= 0.86502E-03 Markov E=    -397.5266590     t=   518794.9
Qu     127239 E=     -399.2016260780 steps=  747 RMS= 0.83261E-03 Markov E=    -397.5266590     t=   518797.9
Qu     127240 E=     -399.3207027102 steps=  572 RMS= 0.96750E-03 Markov E=    -399.2016261     t=   518800.1
WARNING - Quench  127241  did not converge
Qu     127241 E=  1863770.7249625160 steps=10000 RMS= 0.43138     Markov E=    -399.3207027     t=   518854.3
Qu     127242 E=     -399.3207017924 steps=  420 RMS= 0.77340E-03 Markov E=    -399.3207027     t=   518855.6
Qu     127243 E=     -378.2216596115 steps=  625 RMS= 0.82140E-03 Markov E=    -399.3207018     t=   518857.9
Qu     127244 E=     -389.3068121327 steps=  877 RMS= 0.68907E-03 Markov E=    -399.3207018     t=   518861.7
Qu     127245 E=     -399.3207061682 steps=  358 RMS= 0.78822E-03 Markov E=    -399.3207018     t=   518862.7
Qu     127246 E=     -378.7782774589 steps=  598 RMS= 0.55167E-03 Markov E=    -399.3207062     t=   518865.0
Qu     127247 E=     -400.0120929849 steps=  762 RMS= 0.92251E-03 Markov E=    -399.3207062     t=   518868.1
Qu     127248 E=     -400.0120550293 steps=  415 RMS= 0.86978E-03 Markov E=    -400.0120930     t=   518869.4
Qu     127249 E=     -394.6690672755 steps=  851 RMS= 0.64947E-03 Markov E=    -400.0120550     t=   518873.0
Qu     127250 E=     -398.7095178488 steps=  475 RMS= 0.68216E-03 Markov E=    -400.0120550     t=   518874.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     127251 E=     -392.6093849513 steps=  603 RMS= 0.72306E-03 Markov E=    -398.7095178     t=   518876.9
Qu     127252 E=     -377.8868668348 steps=  523 RMS= 0.91453E-03 Markov E=    -398.7095178     t=   518878.8
Qu     127253 E=     -398.2689675503 steps=  533 RMS= 0.94605E-03 Markov E=    -398.7095178     t=   518880.6
Qu     127254 E=     -398.4991529982 steps=  524 RMS= 0.83644E-03 Markov E=    -398.2689676     t=   518882.5
Qu     127255 E=     -398.4991973184 steps=  461 RMS= 0.97288E-03 Markov E=    -398.4991530     t=   518884.0
Qu     127256 E=     -398.4991052455 steps=  414 RMS= 0.95606E-03 Markov E=    -398.4991973     t=   518885.3
Qu     127257 E=     -397.5266619186 steps=  519 RMS= 0.82691E-03 Markov E=    -398.4991052     t=   518887.1
Qu     127258 E=     -399.2399579132 steps=  540 RMS= 0.91341E-03 Markov E=    -398.4991052     t=   518889.1
Qu     127259 E=     -394.1741421346 steps=  846 RMS= 0.94597E-03 Markov E=    -399.2399579     t=   518892.7
Qu     127260 E=     -393.2754107406 steps=  527 RMS= 0.55348E-03 Markov E=    -399.2399579     t=   518894.6
Qu     127261 E=     -399.2411897956 steps=  629 RMS= 0.87278E-03 Markov E=    -399.2399579     t=   518897.1
Qu     127262 E=     -399.2412318086 steps=  685 RMS= 0.96596E-03 Markov E=    -399.2411898     t=   518899.9
Qu     127263 E=     -399.0048910949 steps=  441 RMS= 0.93025E-03 Markov E=    -399.2412318     t=   518901.3
Qu     127264 E=     -394.0862020159 steps=  585 RMS= 0.80034E-03 Markov E=    -399.0048911     t=   518903.5
Qu     127265 E=     -399.2669653805 steps=  555 RMS= 0.98160E-03 Markov E=    -399.0048911     t=   518905.6
WARNING - Quench  127266  did not converge
Qu     127266 E=   605724.0927030601 steps=10000 RMS=  2.5848     Markov E=    -399.2669654     t=   518960.4
Qu     127267 E=     -389.4061620227 steps=  769 RMS= 0.98736E-03 Markov E=    -399.2669654     t=   518963.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127268  did not converge
Qu     127268 E=     -389.8665428010 steps=  995 RMS= 0.29954E-01 Markov E=    -399.2669654     t=   518968.1
Qu     127269 E=     -386.9976772631 steps=  876 RMS= 0.91369E-03 Markov E=    -399.2669654     t=   518971.8
Qu     127270 E=     -390.4468545860 steps=  700 RMS= 0.66588E-03 Markov E=    -399.2669654     t=   518974.7
Qu     127271 E=     -394.7669209692 steps=  865 RMS= 0.80178E-03 Markov E=    -399.2669654     t=   518978.5
WARNING - Quench  127272  did not converge
Qu     127272 E=   409698.0473400584 steps=10000 RMS= 0.52078     Markov E=    -399.2669654     t=   519033.3
Qu     127273 E=     -399.2413026718 steps=  594 RMS= 0.89214E-03 Markov E=    -399.2669654     t=   519035.6
Qu     127274 E=     -399.2399440261 steps=  610 RMS= 0.99463E-03 Markov E=    -399.2413027     t=   519037.9
Qu     127275 E=     -393.2227095620 steps=  657 RMS= 0.74790E-03 Markov E=    -399.2399440     t=   519040.4
Qu     127276 E=     -388.3256716249 steps=  776 RMS= 0.50674E-03 Markov E=    -399.2399440     t=   519043.6
Qu     127277 E=     -399.2772646894 steps=  541 RMS= 0.93339E-03 Markov E=    -399.2399440     t=   519045.5
Qu     127278 E=     -373.7700460260 steps=  998 RMS= 0.56781E-03 Markov E=    -399.2772647     t=   519049.6
Qu     127279 E=     -401.5500748010 steps=  659 RMS= 0.90145E-03 Markov E=    -399.2772647     t=   519052.2
WARNING - Quench  127280  did not converge
Qu     127280 E=  1338198.4766639820 steps=10000 RMS=  13.425     Markov E=    -401.5500748     t=   519107.5
Qu     127281 E=     -394.9876233300 steps=  805 RMS= 0.49393E-03 Markov E=    -401.5500748     t=   519110.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127282  did not converge
Qu     127282 E=     -386.8147418368 steps=  994 RMS= 0.21515E-02 Markov E=    -401.5500748     t=   519115.4
Qu     127283 E=     -387.1447163654 steps=  739 RMS= 0.72034E-03 Markov E=    -401.5500748     t=   519118.4
Qu     127284 E=     -400.7493191069 steps=  818 RMS= 0.98832E-03 Markov E=    -401.5500748     t=   519121.9
Qu     127285 E=     -400.8797999816 steps=  343 RMS= 0.98043E-03 Markov E=    -400.7493191     t=   519122.9
Qu     127286 E=     -398.5008045028 steps=  556 RMS= 0.83291E-03 Markov E=    -400.8798000     t=   519124.9
Qu     127287 E=     -400.8798198400 steps=  563 RMS= 0.96006E-03 Markov E=    -400.8798000     t=   519127.0
Qu     127288 E=     -400.8797952674 steps=  346 RMS= 0.98326E-03 Markov E=    -400.8798198     t=   519128.0
Qu     127289 E=     -401.3709067666 steps=  637 RMS= 0.84246E-03 Markov E=    -400.8797953     t=   519130.5
Qu     127290 E=     -385.2558361862 steps=  573 RMS= 0.81107E-03 Markov E=    -401.3709068     t=   519132.6
Qu     127291 E=     -387.8727276133 steps=  591 RMS= 0.98535E-03 Markov E=    -401.3709068     t=   519134.8
Qu     127292 E=     -401.3710019295 steps=  621 RMS= 0.82523E-03 Markov E=    -401.3709068     t=   519137.2
Qu     127293 E=     -400.1523290195 steps=  429 RMS= 0.95676E-03 Markov E=    -401.3710019     t=   519138.6
Qu     127294 E=     3259.0245034096 steps=  788 RMS= 0.87696E-03 Markov E=    -401.3710019     t=   519141.9
Qu     127295 E=     -399.6892868819 steps=  407 RMS= 0.95726E-03 Markov E=    -401.3710019     t=   519143.2
Qu     127296 E=     2097.8234775165 steps=  554 RMS= 0.77780E-03 Markov E=    -401.3710019     t=   519145.3
Qu     127297 E=     -399.2693856120 steps=  508 RMS= 0.99754E-03 Markov E=    -401.3710019     t=   519147.1
Qu     127298 E=     -401.3709943538 steps=  479 RMS= 0.89114E-03 Markov E=    -401.3710019     t=   519148.7
Qu     127299 E=     -401.3288384833 steps=  630 RMS= 0.87929E-03 Markov E=    -401.3709944     t=   519151.2
Qu     127300 E=     -396.8643202279 steps=  889 RMS= 0.62837E-03 Markov E=    -401.3288385     t=   519154.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     127301 E=     -401.3709935697 steps=  506 RMS= 0.99812E-03 Markov E=    -401.3288385     t=   519156.8
Qu     127302 E=     -401.3816994024 steps=  621 RMS= 0.98559E-03 Markov E=    -401.3709936     t=   519159.2
Qu     127303 E=     -385.5238575641 steps=  922 RMS= 0.78142E-03 Markov E=    -401.3816994     t=   519163.0
Qu     127304 E=     -401.4383582807 steps=  435 RMS= 0.79992E-03 Markov E=    -401.3816994     t=   519164.4
Qu     127305 E=     -401.4383605236 steps=  335 RMS= 0.79295E-03 Markov E=    -401.4383583     t=   519165.4
Qu     127306 E=     -402.2197737687 steps=  857 RMS= 0.74632E-03 Markov E=    -401.4383605     t=   519169.1
Qu     127307 E=     -394.5688703233 steps=  637 RMS= 0.88266E-03 Markov E=    -402.2197738     t=   519171.6
Qu     127308 E=     -400.2456812718 steps=  828 RMS= 0.92988E-03 Markov E=    -402.2197738     t=   519175.2
Qu     127309 E=     2965.0490350973 steps=  924 RMS= 0.96629E-03 Markov E=    -400.2456813     t=   519179.3
Qu     127310 E=     -398.5875726957 steps=  846 RMS= 0.99837E-03 Markov E=    -400.2456813     t=   519182.9
Qu     127311 E=     -394.1329647159 steps=  944 RMS= 0.92146E-03 Markov E=    -398.5875727     t=   519187.1
WARNING - Quench  127312  did not converge
Qu     127312 E=  1548557.0510731510 steps=10000 RMS=  2.4772     Markov E=    -398.5875727     t=   519242.4
Qu     127313 E=   147689.5911119784 steps= 3996 RMS= 0.54285E-03 Markov E=    -398.5875727     t=   519264.2
Qu     127314 E=     -371.2566597574 steps=  836 RMS= 0.89546E-03 Markov E=    -398.5875727     t=   519267.5
Qu     127315 E=   147874.6051095707 steps= 4571 RMS= 0.78204E-03 Markov E=    -398.5875727     t=   519292.6
Qu     127316 E=     -383.5115040708 steps=  687 RMS= 0.98512E-03 Markov E=    -398.5875727     t=   519295.3
Qu     127317 E=     -394.3957395809 steps=  450 RMS= 0.88834E-03 Markov E=    -398.5875727     t=   519296.7
Qu     127318 E=     -398.9769179890 steps=  536 RMS= 0.98408E-03 Markov E=    -398.5875727     t=   519298.6
Qu     127319 E=     -396.8994477733 steps=  538 RMS= 0.74509E-03 Markov E=    -398.9769180     t=   519300.6
Qu     127320 E=     -396.8994222315 steps=  453 RMS= 0.98994E-03 Markov E=    -396.8994478     t=   519302.1
Qu     127321 E=     3270.1187216260 steps=  579 RMS= 0.93197E-03 Markov E=    -396.8994222     t=   519304.2
Qu     127322 E=     -396.8994616193 steps=  628 RMS= 0.93725E-03 Markov E=    -396.8994222     t=   519306.6
Qu     127323 E=     -396.8994457068 steps=  449 RMS= 0.94052E-03 Markov E=    -396.8994616     t=   519308.0
Qu     127324 E=     -397.9419425256 steps=  482 RMS= 0.82225E-03 Markov E=    -396.8994457     t=   519309.7
Qu     127325 E=     -397.8616876382 steps=  481 RMS= 0.97466E-03 Markov E=    -397.9419425     t=   519311.2
Qu     127326 E=     -397.8547794639 steps=  539 RMS= 0.83486E-03 Markov E=    -397.8616876     t=   519313.2
Qu     127327 E=     -397.8547503171 steps=  505 RMS= 0.96385E-03 Markov E=    -397.8547795     t=   519314.9
Qu     127328 E=     -388.7943613429 steps=  749 RMS= 0.99723E-03 Markov E=    -397.8547503     t=   519317.8
Qu     127329 E=     -394.2453333390 steps=  797 RMS= 0.97543E-03 Markov E=    -397.8547503     t=   519321.2
Qu     127330 E=     -397.8547404540 steps=  442 RMS= 0.77414E-03 Markov E=    -397.8547503     t=   519322.6
Qu     127331 E=     -397.8547502383 steps=  393 RMS= 0.99210E-03 Markov E=    -397.8547405     t=   519323.8
Qu     127332 E=     -400.2411835919 steps=  767 RMS= 0.81303E-03 Markov E=    -397.8547502     t=   519326.8
Qu     127333 E=     -393.6920125204 steps=  798 RMS= 0.70005E-03 Markov E=    -400.2411836     t=   519330.0
Qu     127334 E=     -396.0208805724 steps=  664 RMS= 0.54776E-03 Markov E=    -400.2411836     t=   519332.6
Qu     127335 E=     -400.2721719344 steps=  396 RMS= 0.84033E-03 Markov E=    -400.2411836     t=   519333.8
Qu     127336 E=     -391.6980887582 steps=  497 RMS= 0.92354E-03 Markov E=    -400.2721719     t=   519335.5
Qu     127337 E=     -388.5905853672 steps=  636 RMS= 0.86911E-03 Markov E=    -400.2721719     t=   519338.0
Qu     127338 E=     2993.0244907847 steps=  841 RMS= 0.73597E-03 Markov E=    -400.2721719     t=   519341.6
Qu     127339 E=     -400.2755442874 steps=  432 RMS= 0.93569E-03 Markov E=    -400.2721719     t=   519342.9
Qu     127340 E=     -396.5344091698 steps=  555 RMS= 0.86146E-03 Markov E=    -400.2755443     t=   519344.9
Qu     127341 E=     -400.2721696534 steps=  364 RMS= 0.96872E-03 Markov E=    -400.2755443     t=   519346.0
Qu     127342 E=     -397.8547691128 steps=  596 RMS= 0.89657E-03 Markov E=    -400.2721697     t=   519348.2
Qu     127343 E=     -400.2721660631 steps=  399 RMS= 0.95820E-03 Markov E=    -400.2721697     t=   519349.4
Qu     127344 E=     -398.1305760871 steps=  605 RMS= 0.86484E-03 Markov E=    -400.2721661     t=   519351.7
Qu     127345 E=     -400.3326167083 steps=  532 RMS= 0.79750E-03 Markov E=    -400.2721661     t=   519353.5
Qu     127346 E=     -395.5661500143 steps=  439 RMS= 0.90338E-03 Markov E=    -400.3326167     t=   519354.9
Qu     127347 E=     -393.1706345941 steps=  775 RMS= 0.95053E-03 Markov E=    -400.3326167     t=   519358.1
Qu     127348 E=     -397.8676547492 steps=  841 RMS= 0.93968E-03 Markov E=    -400.3326167     t=   519361.5
Qu     127349 E=     -400.2721759851 steps=  510 RMS= 0.99348E-03 Markov E=    -400.3326167     t=   519363.3
Qu     127350 E=     -395.0525485936 steps=  485 RMS= 0.92057E-03 Markov E=    -400.2721760     t=   519364.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     127351 E=     -400.2731160927 steps=  665 RMS= 0.98304E-03 Markov E=    -400.2721760     t=   519367.5
Qu     127352 E=     -400.2721716417 steps=  400 RMS= 0.97738E-03 Markov E=    -400.2731161     t=   519368.7
Qu     127353 E=     -400.2721189311 steps=  324 RMS= 0.98153E-03 Markov E=    -400.2721716     t=   519369.6
Qu     127354 E=     -394.0497025807 steps=  744 RMS= 0.88571E-03 Markov E=    -400.2721189     t=   519372.6
Qu     127355 E=     -400.2721839909 steps=  414 RMS= 0.81084E-03 Markov E=    -400.2721189     t=   519373.9
Qu     127356 E=     -400.3404924287 steps=  501 RMS= 0.92691E-03 Markov E=    -400.2721840     t=   519375.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127357  did not converge
Qu     127357 E=     3314.5405796790 steps=  994 RMS= 0.32930E-02 Markov E=    -400.3404924     t=   519380.1
Qu     127358 E=     -400.3447389968 steps=  513 RMS= 0.99909E-03 Markov E=    -400.3404924     t=   519381.8
Qu     127359 E=     -400.2721689972 steps=  429 RMS= 0.94838E-03 Markov E=    -400.3447390     t=   519383.1
Qu     127360 E=     -390.5260757642 steps=  411 RMS= 0.90912E-03 Markov E=    -400.2721690     t=   519384.4
WARNING - Quench  127361  did not converge
Qu     127361 E=  1003971.5723943360 steps=10000 RMS= 0.39560     Markov E=    -400.2721690     t=   519440.1
Qu     127362 E=     -399.0887854238 steps=  436 RMS= 0.89755E-03 Markov E=    -400.2721690     t=   519441.5
Qu     127363 E=     -399.0887944055 steps=  476 RMS= 0.96102E-03 Markov E=    -399.0887854     t=   519443.1
Qu     127364 E=     -389.0517606939 steps=  860 RMS= 0.85526E-03 Markov E=    -399.0887944     t=   519446.7
Qu     127365 E=     -387.2676301571 steps=  866 RMS= 0.89143E-03 Markov E=    -399.0887944     t=   519450.4
Qu     127366 E=     -389.8235739724 steps=  639 RMS= 0.96644E-03 Markov E=    -399.0887944     t=   519452.8
Qu     127367 E=     -390.9970945442 steps=  596 RMS= 0.89525E-03 Markov E=    -399.0887944     t=   519455.1
Qu     127368 E=     -399.0888016709 steps=  523 RMS= 0.87045E-03 Markov E=    -399.0887944     t=   519456.9
Qu     127369 E=     -391.5366785551 steps=  699 RMS= 0.80486E-03 Markov E=    -399.0888017     t=   519459.7
Qu     127370 E=     -397.5006897728 steps=  717 RMS= 0.92248E-03 Markov E=    -399.0888017     t=   519462.5
Qu     127371 E=     -391.5262842026 steps=  652 RMS= 0.73758E-03 Markov E=    -399.0888017     t=   519465.1
Qu     127372 E=     -391.5262731530 steps=  519 RMS= 0.97560E-03 Markov E=    -399.0888017     t=   519467.0
Qu     127373 E=     -394.8394320622 steps=  735 RMS= 0.85914E-03 Markov E=    -399.0888017     t=   519470.0
Qu     127374 E=     -399.0887844932 steps=  356 RMS= 0.90877E-03 Markov E=    -399.0888017     t=   519471.0
Qu     127375 E=     -399.0887856331 steps=  412 RMS= 0.84502E-03 Markov E=    -399.0887845     t=   519472.3
Qu     127376 E=     -396.9575279096 steps=  658 RMS= 0.98155E-03 Markov E=    -399.0887856     t=   519474.9
Qu     127377 E=     -399.0887325413 steps=  504 RMS= 0.97727E-03 Markov E=    -399.0887856     t=   519476.7
Qu     127378 E=     -399.0887955836 steps=  661 RMS= 0.87951E-03 Markov E=    -399.0887325     t=   519479.2
Qu     127379 E=     -399.0886817465 steps= 1034 RMS= 0.93975E-03 Markov E=    -399.0887956     t=   519484.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127380  did not converge
Qu     127380 E=     -397.8475810456 steps=  997 RMS=  9.9977     Markov E=    -399.0886817     t=   519488.2
Qu     127381 E=     -377.7394498003 steps=  674 RMS= 0.78094E-03 Markov E=    -397.8475810     t=   519491.0
Qu     127382 E=     -396.5024883977 steps=  564 RMS= 0.97609E-03 Markov E=    -397.8475810     t=   519493.0
Qu     127383 E=     -393.8150950027 steps=  834 RMS= 0.90917E-03 Markov E=    -397.8475810     t=   519496.5
Qu     127384 E=     -399.0978808281 steps=  465 RMS= 0.62873E-03 Markov E=    -397.8475810     t=   519498.0
Qu     127385 E=     -388.8693558774 steps=  650 RMS= 0.94379E-03 Markov E=    -399.0978808     t=   519500.6
Qu     127386 E=     -399.0887894269 steps=  358 RMS= 0.83648E-03 Markov E=    -399.0978808     t=   519501.6
Qu     127387 E=     -399.0887991047 steps=  379 RMS= 0.90329E-03 Markov E=    -399.0887894     t=   519502.7
Qu     127388 E=     -387.2945787384 steps=  602 RMS= 0.87491E-03 Markov E=    -399.0887991     t=   519504.9
WARNING - Quench  127389  did not converge
Qu     127389 E=  1044272.5160874290 steps=10000 RMS= 0.34406     Markov E=    -399.0887991     t=   519560.0
Qu     127390 E=     -398.0099193185 steps=  492 RMS= 0.85126E-03 Markov E=    -399.0887991     t=   519561.7
Qu     127391 E=     -392.3584629013 steps=  884 RMS= 0.73242E-03 Markov E=    -399.0887991     t=   519565.5
Qu     127392 E=     -394.8549156914 steps=  881 RMS= 0.99377E-03 Markov E=    -399.0887991     t=   519569.4
Qu     127393 E=     -399.0887983871 steps=  389 RMS= 0.69746E-03 Markov E=    -399.0887991     t=   519570.6
Qu     127394 E=     -399.0888017455 steps=  558 RMS= 0.80973E-03 Markov E=    -399.0887984     t=   519572.6
Qu     127395 E=     -383.9864397991 steps=  668 RMS= 0.76858E-03 Markov E=    -399.0888017     t=   519575.2
Qu     127396 E=     -399.0887884436 steps=  394 RMS= 0.98873E-03 Markov E=    -399.0888017     t=   519576.4
Qu     127397 E=     -394.0238832162 steps=  473 RMS= 0.84819E-03 Markov E=    -399.0887884     t=   519578.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127398  did not converge
Qu     127398 E=     3859.8568073704 steps=   81 RMS=  20333.     Markov E=    -399.0887884     t=   519578.8
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle78.628 IICD=    39
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     127399 E=     -399.0888005833 steps=  371 RMS= 0.97031E-03 Markov E=    -399.0887884     t=   519579.9
Qu     127400 E=     -399.0887899634 steps=  495 RMS= 0.81371E-03 Markov E=    -399.0888006     t=   519581.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     127401 E=     -396.0026681739 steps= 1019 RMS= 0.97278E-03 Markov E=    -399.0887900     t=   519586.3
Qu     127402 E=     -398.8490843886 steps=  682 RMS= 0.91140E-03 Markov E=    -399.0887900     t=   519589.0
Qu     127403 E=     -399.0887853084 steps=  388 RMS= 0.82629E-03 Markov E=    -399.0887900     t=   519590.1
Qu     127404 E=     -399.0887754199 steps=  446 RMS= 0.94326E-03 Markov E=    -399.0887853     t=   519591.6
Qu     127405 E=     -396.9575745914 steps=  481 RMS= 0.97757E-03 Markov E=    -399.0887754     t=   519593.2
Qu     127406 E=     -394.8394514139 steps=  497 RMS= 0.91080E-03 Markov E=    -399.0887754     t=   519594.9
Qu     127407 E=     -386.5535785535 steps=  646 RMS= 0.97421E-03 Markov E=    -399.0887754     t=   519597.5
Qu     127408 E=     -382.9559435346 steps=  436 RMS= 0.76196E-03 Markov E=    -399.0887754     t=   519598.9
Qu     127409 E=     -400.2721422643 steps=  354 RMS= 0.99441E-03 Markov E=    -399.0887754     t=   519599.9
Qu     127410 E=     -400.2797218423 steps=  589 RMS= 0.80673E-03 Markov E=    -400.2721423     t=   519602.1
Qu     127411 E=     -392.3271776165 steps=  859 RMS= 0.90436E-03 Markov E=    -400.2797218     t=   519605.7
Qu     127412 E=     -400.2164055984 steps=  635 RMS= 0.97361E-03 Markov E=    -400.2797218     t=   519608.2
Qu     127413 E=     -400.2721911352 steps=  379 RMS= 0.71817E-03 Markov E=    -400.2164056     t=   519609.3
Qu     127414 E=     -391.3464889963 steps=  633 RMS= 0.95694E-03 Markov E=    -400.2721911     t=   519611.8
Qu     127415 E=     -391.6972135870 steps=  377 RMS= 0.95068E-03 Markov E=    -400.2721911     t=   519612.9
WARNING - Quench  127416  did not converge
Qu     127416 E=  1031009.7830958830 steps=10000 RMS= 0.69921     Markov E=    -400.2721911     t=   519666.3
Qu     127417 E=     -400.2721892015 steps=  415 RMS= 0.86185E-03 Markov E=    -400.2721911     t=   519667.6
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING - Quench  127418  did not converge
Qu     127418 E=  1697775.6070178490 steps=10000 RMS= 0.29180E-01 Markov E=    -400.2721892     t=   519723.0
Qu     127419 E=     -397.8457482781 steps=  382 RMS= 0.95069E-03 Markov E=    -400.2721892     t=   519724.2
Qu     127420 E=     -394.9448238764 steps=  535 RMS= 0.70642E-03 Markov E=    -400.2721892     t=   519726.1
Qu     127421 E=     -397.8547656341 steps=  463 RMS= 0.77442E-03 Markov E=    -400.2721892     t=   519727.7
Qu     127422 E=     -400.3326239620 steps=  519 RMS= 0.72169E-03 Markov E=    -400.2721892     t=   519729.5
Qu     127423 E=     -399.2180730512 steps=  559 RMS= 0.72993E-03 Markov E=    -400.3326240     t=   519731.6
Qu     127424 E=     -397.6174258818 steps=  785 RMS= 0.77187E-03 Markov E=    -399.2180731     t=   519734.9
Qu     127425 E=     3311.8111863769 steps=  894 RMS= 0.68314E-03 Markov E=    -397.6174259     t=   519738.7
Qu     127426 E=     -383.7832756231 steps=  643 RMS= 0.89066E-03 Markov E=    -397.6174259     t=   519741.2
WARNING - Quench  127427  did not converge
Qu     127427 E=  1487978.5559691230 steps=10000 RMS= 0.14581     Markov E=    -397.6174259     t=   519795.8
Qu     127428 E=     -397.6128302796 steps=  406 RMS= 0.86948E-03 Markov E=    -397.6174259     t=   519797.0
Qu     127429 E=     -397.6173899651 steps=  501 RMS= 0.97542E-03 Markov E=    -397.6128303     t=   519798.8
Qu     127430 E=     -391.5527217224 steps=  779 RMS= 0.78609E-03 Markov E=    -397.6173900     t=   519802.1
Qu     127431 E=     -397.6667745339 steps=  741 RMS= 0.61353E-03 Markov E=    -397.6173900     t=   519805.2
Qu     127432 E=     -394.6176118924 steps=  539 RMS= 0.59675E-03 Markov E=    -397.6667745     t=   519807.0
Qu     127433 E=     -396.3127628824 steps=  353 RMS= 0.83794E-03 Markov E=    -397.6667745     t=   519808.0
Qu     127434 E=     -394.9416134697 steps=  745 RMS= 0.92793E-03 Markov E=    -396.3127629     t=   519811.1
Qu     127435 E=     -384.7952484726 steps=  931 RMS= 0.88119E-03 Markov E=    -394.9416135     t=   519815.2
Qu     127436 E=     -389.7816409882 steps=  763 RMS= 0.91280E-03 Markov E=    -394.9416135     t=   519818.3
Qu     127437 E=     -392.3384117321 steps=  508 RMS= 0.99010E-03 Markov E=    -394.9416135     t=   519820.0
Qu     127438 E=     3269.2901777624 steps=  748 RMS= 0.93885E-03 Markov E=    -394.9416135     t=   519823.0
Qu     127439 E=     -384.6592944879 steps=  509 RMS= 0.83532E-03 Markov E=    -394.9416135     t=   519824.7
Qu     127440 E=     -394.3864278844 steps=  607 RMS= 0.83091E-03 Markov E=    -394.9416135     t=   519827.0
Qu     127441 E=     -390.8972271977 steps=  450 RMS= 0.76180E-03 Markov E=    -394.3864279     t=   519828.5
Qu     127442 E=     -394.3863694920 steps=  475 RMS= 0.93288E-03 Markov E=    -394.3864279     t=   519830.0
Qu     127443 E=     -387.9204292700 steps=  601 RMS= 0.86370E-03 Markov E=    -394.3863695     t=   519832.3
Qu     127444 E=     -386.9745693691 steps=  621 RMS= 0.95378E-03 Markov E=    -394.3863695     t=   519834.5
Qu     127445 E=     -392.3384024694 steps=  530 RMS= 0.92400E-03 Markov E=    -394.3863695     t=   519836.4
Qu     127446 E=     -384.5082000201 steps=  634 RMS= 0.86308E-03 Markov E=    -394.3863695     t=   519838.8
Qu     127447 E=     -381.0120818665 steps=  673 RMS= 0.88980E-03 Markov E=    -394.3863695     t=   519841.4
Qu     127448 E=     -394.1507548591 steps=  425 RMS= 0.99112E-03 Markov E=    -394.3863695     t=   519842.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127449  did not converge
Qu     127449 E=   605382.0208609039 steps= 8842 RMS= 0.37991E-02 Markov E=    -394.1507549     t=   519892.8
Qu     127450 E=     -394.9416541629 steps=  506 RMS= 0.80998E-03 Markov E=    -394.1507549     t=   519894.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     127451 E=     -392.2622387125 steps=  642 RMS= 0.90309E-03 Markov E=    -394.9416542     t=   519897.0
Qu     127452 E=     -389.5512160880 steps=  833 RMS= 0.84520E-03 Markov E=    -394.9416542     t=   519900.6
Qu     127453 E=     -394.4367699336 steps=  711 RMS= 0.93667E-03 Markov E=    -394.9416542     t=   519903.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127454  did not converge
Qu     127454 E=     -387.9708570942 steps=  990 RMS=  33115.     Markov E=    -394.4367699     t=   519907.9
Qu     127455 E=     -388.8582630552 steps=  742 RMS= 0.72820E-03 Markov E=    -394.4367699     t=   519911.0
WARNING - Quench  127456  did not converge
Qu     127456 E=   941151.1030050089 steps=10000 RMS= 0.48415     Markov E=    -394.4367699     t=   519965.7
Qu     127457 E=     -386.1758197648 steps=  837 RMS= 0.92644E-03 Markov E=    -394.4367699     t=   519969.3
Qu     127458 E=     -388.8893173175 steps=  911 RMS= 0.95772E-03 Markov E=    -394.4367699     t=   519973.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127459  did not converge
Qu     127459 E=     -388.3405734296 steps=  992 RMS=  62.161     Markov E=    -394.4367699     t=   519977.5
Qu     127460 E=     -384.6026980309 steps= 1123 RMS= 0.63418E-03 Markov E=    -394.4367699     t=   519982.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127461  did not converge
Qu     127461 E=  1167176.3682973360 steps= 9962 RMS= 0.25886E-01 Markov E=    -394.4367699     t=   520038.0
Qu     127462 E=     -394.4368152115 steps=  847 RMS= 0.89907E-03 Markov E=    -394.4367699     t=   520041.7
Qu     127463 E=     2094.0432080012 steps=  634 RMS= 0.93983E-03 Markov E=    -394.4368152     t=   520044.2
Qu     127464 E=     -387.9652138181 steps=  728 RMS= 0.96636E-03 Markov E=    -394.4368152     t=   520047.2
Qu     127465 E=     -385.5416497804 steps=  802 RMS= 0.61948E-03 Markov E=    -394.4368152     t=   520050.6
Qu     127466 E=     -387.7428076707 steps=  562 RMS= 0.98352E-03 Markov E=    -394.4368152     t=   520052.6
Qu     127467 E=     -395.9468950150 steps=  763 RMS= 0.85609E-03 Markov E=    -394.4368152     t=   520055.7
Qu     127468 E=     -395.9440702775 steps=  494 RMS= 0.98930E-03 Markov E=    -395.9468950     t=   520057.4
Qu     127469 E=     -389.0658109372 steps= 1055 RMS= 0.91124E-03 Markov E=    -395.9440703     t=   520061.9
Qu     127470 E=     -381.5938976641 steps=  978 RMS= 0.90501E-03 Markov E=    -395.9440703     t=   520066.2
Qu     127471 E=     -395.9440618419 steps=  433 RMS= 0.85768E-03 Markov E=    -395.9440703     t=   520067.7
Qu     127472 E=     -396.0131537731 steps=  772 RMS= 0.91748E-03 Markov E=    -395.9440618     t=   520070.9
Qu     127473 E=     -394.6004912032 steps= 1204 RMS= 0.91684E-03 Markov E=    -396.0131538     t=   520076.6
Qu     127474 E=     -386.0314318021 steps= 1217 RMS= 0.68578E-03 Markov E=    -394.6004912     t=   520082.0
Qu     127475 E=     -395.9440907845 steps=  531 RMS= 0.92814E-03 Markov E=    -394.6004912     t=   520083.9
Qu     127476 E=     -388.2261886534 steps=  536 RMS= 0.98995E-03 Markov E=    -395.9440908     t=   520085.8
Qu     127477 E=     -386.9965925092 steps=  782 RMS= 0.88777E-03 Markov E=    -395.9440908     t=   520089.0
Qu     127478 E=     -385.1156056575 steps=  697 RMS= 0.81483E-03 Markov E=    -395.9440908     t=   520091.7
Qu     127479 E=     -388.1258364943 steps=  813 RMS= 0.85980E-03 Markov E=    -395.9440908     t=   520095.1
Qu     127480 E=     -387.2896962084 steps=  657 RMS= 0.70710E-03 Markov E=    -395.9440908     t=   520097.8
Qu     127481 E=     -395.8331803479 steps=  798 RMS= 0.94932E-03 Markov E=    -395.9440908     t=   520101.1
Qu     127482 E=     -391.4341416562 steps=  690 RMS= 0.96835E-03 Markov E=    -395.8331803     t=   520103.8
Qu     127483 E=     -384.4074260058 steps=  629 RMS= 0.98849E-03 Markov E=    -395.8331803     t=   520106.3
Qu     127484 E=     -395.1986894446 steps=  499 RMS= 0.96883E-03 Markov E=    -395.8331803     t=   520108.0
WARNING - Quench  127485  did not converge
Qu     127485 E=  1256587.4283215880 steps=10000 RMS=  1.1515     Markov E=    -395.1986894     t=   520164.1
Qu     127486 E=     -395.1986799466 steps=  843 RMS= 0.76104E-03 Markov E=    -395.1986894     t=   520167.8
Qu     127487 E=     -381.1512842400 steps=  511 RMS= 0.86286E-03 Markov E=    -395.1986799     t=   520169.6
Qu     127488 E=     -386.0846630160 steps=  852 RMS= 0.82607E-03 Markov E=    -395.1986799     t=   520173.1
Qu     127489 E=     -371.2241292266 steps=  955 RMS= 0.57451E-03 Markov E=    -395.1986799     t=   520177.0
Qu     127490 E=     2798.4388298306 steps=  901 RMS= 0.88070E-03 Markov E=    -395.1986799     t=   520181.0
Qu     127491 E=   146256.3375516626 steps= 4350 RMS= 0.85007E-03 Markov E=    -395.1986799     t=   520204.6
Qu     127492 E=     -375.2590789436 steps=  769 RMS= 0.87341E-03 Markov E=    -395.1986799     t=   520207.9
Qu     127493 E=     -385.4908493429 steps=  775 RMS= 0.82726E-03 Markov E=    -395.1986799     t=   520211.0
Qu     127494 E=     -395.9440722661 steps=  531 RMS= 0.98418E-03 Markov E=    -395.1986799     t=   520212.9
Qu     127495 E=   147582.2165992430 steps= 5877 RMS= 0.78430E-03 Markov E=    -395.9440723     t=   520245.5
Qu     127496 E=     -394.6004339328 steps=  674 RMS= 0.81461E-03 Markov E=    -395.9440723     t=   520248.3
Qu     127497 E=     -384.4875574658 steps=  651 RMS= 0.86067E-03 Markov E=    -395.9440723     t=   520250.8
Qu     127498 E=     -388.0747441706 steps=  799 RMS= 0.99886E-03 Markov E=    -395.9440723     t=   520254.1
Qu     127499 E=     -386.3756307765 steps=  600 RMS= 0.89357E-03 Markov E=    -395.9440723     t=   520256.4
Qu     127500 E=     -395.9459799578 steps=  812 RMS= 0.93201E-03 Markov E=    -395.9440723     t=   520259.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     127501 E=     -393.5092910592 steps=  806 RMS= 0.63671E-03 Markov E=    -395.9459800     t=   520263.3
Qu     127502 E=     -383.8228750268 steps=  688 RMS= 0.96366E-03 Markov E=    -395.9459800     t=   520266.0
Qu     127503 E=     -386.0167669608 steps=  755 RMS= 0.97528E-03 Markov E=    -395.9459800     t=   520269.1
Qu     127504 E=     -395.8255746198 steps=  525 RMS= 0.94858E-03 Markov E=    -395.9459800     t=   520270.9
Qu     127505 E=     -388.4268124909 steps=  868 RMS= 0.83942E-03 Markov E=    -395.8255746     t=   520274.8
Qu     127506 E=     -395.8255081419 steps=  665 RMS= 0.96906E-03 Markov E=    -395.8255746     t=   520277.4
Qu     127507 E=     -395.8256106462 steps=  585 RMS= 0.96961E-03 Markov E=    -395.8255081     t=   520279.6
Qu     127508 E=     -398.2190918128 steps=  692 RMS= 0.89642E-03 Markov E=    -395.8256106     t=   520282.3
Qu     127509 E=     -395.8892309200 steps=  725 RMS= 0.84665E-03 Markov E=    -398.2190918     t=   520285.3
Qu     127510 E=     -398.1996633928 steps=  419 RMS= 0.89395E-03 Markov E=    -398.2190918     t=   520286.6
Qu     127511 E=     2098.8933522285 steps=  500 RMS= 0.95670E-03 Markov E=    -398.1996634     t=   520288.4
Qu     127512 E=     -391.3650012809 steps=  493 RMS= 0.86894E-03 Markov E=    -398.1996634     t=   520290.0
Qu     127513 E=     -398.1996594996 steps=  427 RMS= 0.97485E-03 Markov E=    -398.1996634     t=   520291.4
Qu     127514 E=     -396.6561635300 steps=  587 RMS= 0.92901E-03 Markov E=    -398.1996595     t=   520293.6
Qu     127515 E=     -396.6461884738 steps=  761 RMS= 0.80745E-03 Markov E=    -398.1996595     t=   520296.8
Qu     127516 E=     -388.8740096263 steps=  483 RMS= 0.86585E-03 Markov E=    -398.1996595     t=   520298.4
Qu     127517 E=     -393.3167238366 steps=  443 RMS= 0.96380E-03 Markov E=    -388.8740096     t=   520299.8
Qu     127518 E=     -396.6461830254 steps=  395 RMS= 0.84010E-03 Markov E=    -393.3167238     t=   520301.0
Qu     127519 E=     -388.6560328608 steps= 1086 RMS= 0.89902E-03 Markov E=    -396.6461830     t=   520305.6
Qu     127520 E=     2101.0351013814 steps=  549 RMS= 0.85173E-03 Markov E=    -396.6461830     t=   520307.6
Qu     127521 E=     -392.0321902657 steps=  488 RMS= 0.74980E-03 Markov E=    -396.6461830     t=   520309.2
Qu     127522 E=     -396.6534703574 steps=  433 RMS= 0.90463E-03 Markov E=    -396.6461830     t=   520310.6
Qu     127523 E=     -395.0867183102 steps=  508 RMS= 0.90908E-03 Markov E=    -396.6534704     t=   520312.3
Qu     127524 E=     -392.5748045296 steps=  687 RMS= 0.98754E-03 Markov E=    -395.0867183     t=   520315.1
Qu     127525 E=     -398.2443857523 steps=  600 RMS= 0.99108E-03 Markov E=    -395.0867183     t=   520317.4
Qu     127526 E=     -390.7894136526 steps=  461 RMS= 0.89736E-03 Markov E=    -398.2443858     t=   520318.8
Qu     127527 E=     -388.5539257164 steps=  790 RMS= 0.69361E-03 Markov E=    -398.2443858     t=   520322.0
Qu     127528 E=     -381.6990399973 steps=  969 RMS= 0.86204E-03 Markov E=    -398.2443858     t=   520326.3
Qu     127529 E=     -397.8656175081 steps=  674 RMS= 0.68377E-03 Markov E=    -398.2443858     t=   520328.9
Qu     127530 E=     -397.2662013779 steps=  623 RMS= 0.71740E-03 Markov E=    -397.8656175     t=   520331.2
Qu     127531 E=     -396.6461706409 steps=  459 RMS= 0.85181E-03 Markov E=    -397.8656175     t=   520332.8
Qu     127532 E=     -398.1996611864 steps=  416 RMS= 0.96695E-03 Markov E=    -397.8656175     t=   520334.0
Qu     127533 E=     -398.1996213284 steps=  639 RMS= 0.75690E-03 Markov E=    -398.1996612     t=   520336.5
Qu     127534 E=     -396.1211094123 steps=  362 RMS= 0.88923E-03 Markov E=    -398.1996213     t=   520337.6
Qu     127535 E=     -389.7349115271 steps=  608 RMS= 0.93543E-03 Markov E=    -398.1996213     t=   520339.8
Qu     127536 E=     -397.4477623511 steps=  772 RMS= 0.87569E-03 Markov E=    -398.1996213     t=   520343.0
Qu     127537 E=     -383.7707951981 steps=  767 RMS= 0.95364E-03 Markov E=    -397.4477624     t=   520346.0
Qu     127538 E=     -398.1996349615 steps=  359 RMS= 0.86932E-03 Markov E=    -397.4477624     t=   520347.0
Qu     127539 E=     -393.3592626548 steps=  654 RMS= 0.99392E-03 Markov E=    -398.1996350     t=   520349.6
Qu     127540 E=     -398.1996493577 steps=  398 RMS= 0.74828E-03 Markov E=    -398.1996350     t=   520350.8
Qu     127541 E=     -394.9185382142 steps=  721 RMS= 0.87478E-03 Markov E=    -398.1996494     t=   520353.8
Qu     127542 E=     2985.9470591617 steps=  825 RMS= 0.75971E-03 Markov E=    -394.9185382     t=   520357.2
Qu     127543 E=     -393.3219967962 steps=  653 RMS= 0.92884E-03 Markov E=    -394.9185382     t=   520359.8
Qu     127544 E=     -386.4921237975 steps=  486 RMS= 0.95283E-03 Markov E=    -394.9185382     t=   520361.5
Qu     127545 E=     -389.3119337497 steps=  907 RMS= 0.89744E-03 Markov E=    -394.9185382     t=   520365.5
Qu     127546 E=     -378.6844287629 steps=  825 RMS= 0.96319E-03 Markov E=    -394.9185382     t=   520369.0
Qu     127547 E=     -393.9875358447 steps=  443 RMS= 0.84725E-03 Markov E=    -394.9185382     t=   520370.5
Qu     127548 E=     -385.3220514471 steps=  580 RMS= 0.91554E-03 Markov E=    -393.9875358     t=   520372.7
Qu     127549 E=     -392.1533829342 steps=  747 RMS= 0.83322E-03 Markov E=    -393.9875358     t=   520375.8
Qu     127550 E=     -393.9156686562 steps=  513 RMS= 0.99569E-03 Markov E=    -392.1533829     t=   520377.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     127551 E=     -389.8774805495 steps=  748 RMS= 0.90950E-03 Markov E=    -393.9156687     t=   520380.7
Qu     127552 E=     -380.8272642041 steps=  678 RMS= 0.94613E-03 Markov E=    -393.9156687     t=   520383.5
Qu     127553 E=     -388.5644063434 steps=  661 RMS= 0.97725E-03 Markov E=    -393.9156687     t=   520386.0
Qu     127554 E=     -387.3914017229 steps=  672 RMS= 0.91104E-03 Markov E=    -393.9156687     t=   520388.7
Qu     127555 E=     -395.7036375798 steps=  346 RMS= 0.92581E-03 Markov E=    -393.9156687     t=   520389.7
Qu     127556 E=     -395.7036275283 steps=  662 RMS= 0.95286E-03 Markov E=    -395.7036376     t=   520392.4
Qu     127557 E=     -390.1780443285 steps=  721 RMS= 0.75267E-03 Markov E=    -395.7036275     t=   520395.3
Qu     127558 E=     -395.2426734763 steps=  561 RMS= 0.81973E-03 Markov E=    -395.7036275     t=   520397.3
Qu     127559 E=     -380.6259307689 steps=  813 RMS= 0.76113E-03 Markov E=    -395.7036275     t=   520400.5
Qu     127560 E=     -397.6461551849 steps=  568 RMS= 0.93187E-03 Markov E=    -395.7036275     t=   520402.6
Qu     127561 E=     -396.4014825270 steps=  838 RMS= 0.83259E-03 Markov E=    -397.6461552     t=   520406.2
Qu     127562 E=     -387.9728039008 steps=  775 RMS= 0.98420E-03 Markov E=    -396.4014825     t=   520409.3
Qu     127563 E=     3321.7983828202 steps=  868 RMS= 0.84754E-03 Markov E=    -396.4014825     t=   520412.9
Qu     127564 E=     -388.5716868549 steps=  578 RMS= 0.98120E-03 Markov E=    -396.4014825     t=   520415.0
Qu     127565 E=     -396.4014573265 steps=  409 RMS= 0.86968E-03 Markov E=    -396.4014825     t=   520416.3
Qu     127566 E=     2977.9642466903 steps=  742 RMS= 0.90890E-03 Markov E=    -396.4014573     t=   520419.2
Qu     127567 E=     -396.4014557151 steps=  364 RMS= 0.98868E-03 Markov E=    -396.4014573     t=   520420.2
Qu     127568 E=     -388.6093826973 steps=  751 RMS= 0.75165E-03 Markov E=    -396.4014557     t=   520423.1
Qu     127569 E=     -395.7472032858 steps=  795 RMS= 0.55923E-03 Markov E=    -396.4014557     t=   520426.4
Qu     127570 E=     -396.4021930399 steps=  435 RMS= 0.99527E-03 Markov E=    -396.4014557     t=   520427.8
Qu     127571 E=     -391.0852400438 steps=  732 RMS= 0.80878E-03 Markov E=    -396.4021930     t=   520430.7
Qu     127572 E=     -391.0414528466 steps=  610 RMS= 0.96639E-03 Markov E=    -396.4021930     t=   520433.0
Qu     127573 E=     -394.5858946214 steps=  656 RMS= 0.96913E-03 Markov E=    -396.4021930     t=   520435.5
Qu     127574 E=     -383.9032104521 steps=  712 RMS= 0.75889E-03 Markov E=    -396.4021930     t=   520438.4
Qu     127575 E=     -396.4980644399 steps=  749 RMS= 0.71179E-03 Markov E=    -396.4021930     t=   520441.5
Qu     127576 E=     -385.7409545889 steps=  477 RMS= 0.89726E-03 Markov E=    -396.4980644     t=   520443.1
Qu     127577 E=     -388.6665676276 steps=  631 RMS= 0.89395E-03 Markov E=    -396.4980644     t=   520445.6
Qu     127578 E=     -375.3131876453 steps= 1017 RMS= 0.87052E-03 Markov E=    -396.4980644     t=   520450.2
Qu     127579 E=     -387.8396159159 steps=  880 RMS= 0.86766E-03 Markov E=    -396.4980644     t=   520454.1
Qu     127580 E=     -386.2082242303 steps=  427 RMS= 0.88799E-03 Markov E=    -396.4980644     t=   520455.4
Qu     127581 E=     -384.3588397926 steps=  555 RMS= 0.95661E-03 Markov E=    -396.4980644     t=   520457.4
Qu     127582 E=     -390.0063610420 steps=  798 RMS= 0.77116E-03 Markov E=    -396.4980644     t=   520460.6
Qu     127583 E=     -397.6461564957 steps=  498 RMS= 0.91248E-03 Markov E=    -396.4980644     t=   520462.4
Qu     127584 E=     -390.7732464776 steps=  795 RMS= 0.80651E-03 Markov E=    -397.6461565     t=   520465.8
Qu     127585 E=     -388.8794720957 steps=  624 RMS= 0.87354E-03 Markov E=    -397.6461565     t=   520468.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127586  did not converge
Qu     127586 E=  1169029.5900255740 steps=  249 RMS=  461.51     Markov E=    -397.6461565     t=   520469.2
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     127587 E=     -384.1427016532 steps=  639 RMS= 0.96792E-03 Markov E=    -397.6461565     t=   520471.6
Qu     127588 E=     -389.0600191353 steps=  748 RMS= 0.70894E-03 Markov E=    -397.6461565     t=   520474.8
WARNING - Quench  127589  did not converge
Qu     127589 E=   933461.3250850465 steps=10000 RMS= 0.37576E-01 Markov E=    -397.6461565     t=   520530.2
Qu     127590 E=     -401.3870383788 steps=  550 RMS= 0.90895E-03 Markov E=    -397.6461565     t=   520532.2
Qu     127591 E=     -395.7848254750 steps=  584 RMS= 0.88478E-03 Markov E=    -401.3870384     t=   520534.3
Qu     127592 E=     -397.7075003728 steps=  418 RMS= 0.97652E-03 Markov E=    -401.3870384     t=   520535.6
Qu     127593 E=     -381.2332925341 steps=  455 RMS= 0.73046E-03 Markov E=    -401.3870384     t=   520537.0
Qu     127594 E=     -395.7026386796 steps=  483 RMS= 0.96673E-03 Markov E=    -401.3870384     t=   520538.7
Qu     127595 E=     -397.1034211722 steps=  446 RMS= 0.87948E-03 Markov E=    -401.3870384     t=   520540.1
Qu     127596 E=     -401.3870320873 steps=  500 RMS= 0.91590E-03 Markov E=    -401.3870384     t=   520541.8
Qu     127597 E=     -390.8790296171 steps=  766 RMS= 0.82821E-03 Markov E=    -401.3870321     t=   520545.0
Qu     127598 E=     -401.3870396584 steps=  505 RMS= 0.99452E-03 Markov E=    -401.3870321     t=   520546.7
Qu     127599 E=     -399.3439887384 steps=  447 RMS= 0.98225E-03 Markov E=    -401.3870397     t=   520548.2
Qu     127600 E=     -394.8654153765 steps=  824 RMS= 0.80882E-03 Markov E=    -399.3439887     t=   520551.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     127601 E=     -399.1427355376 steps=  788 RMS= 0.82240E-03 Markov E=    -399.3439887     t=   520555.2
Qu     127602 E=     -399.1427025850 steps=  516 RMS= 0.98620E-03 Markov E=    -399.1427355     t=   520557.0
Qu     127603 E=     -391.1808465067 steps=  946 RMS= 0.93759E-03 Markov E=    -399.1427026     t=   520561.2
Qu     127604 E=     -398.6603704263 steps=  470 RMS= 0.77808E-03 Markov E=    -399.1427026     t=   520562.8
Qu     127605 E=     6351.5347983143 steps=  853 RMS= 0.70438E-03 Markov E=    -399.1427026     t=   520566.5
Qu     127606 E=     -399.1678603403 steps=  491 RMS= 0.96739E-03 Markov E=    -399.1427026     t=   520568.2
Qu     127607 E=     -390.7589176444 steps=  608 RMS= 0.90483E-03 Markov E=    -399.1678603     t=   520570.5
Qu     127608 E=     -399.1678512683 steps=  488 RMS= 0.86174E-03 Markov E=    -399.1678603     t=   520572.1
Qu     127609 E=     -398.4856332372 steps=  361 RMS= 0.88813E-03 Markov E=    -399.1678513     t=   520573.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127610  did not converge
Qu     127610 E=  1239983.2583227310 steps= 9282 RMS= 0.28058E-01 Markov E=    -398.4856332     t=   520625.4
Qu     127611 E=     -398.4856473611 steps=  317 RMS= 0.86832E-03 Markov E=    -398.4856332     t=   520626.3
Qu     127612 E=     -381.1432241922 steps=  529 RMS= 0.85522E-03 Markov E=    -398.4856474     t=   520628.0
Qu     127613 E=     -401.3463035567 steps=  673 RMS= 0.75760E-03 Markov E=    -398.4856474     t=   520630.6
Qu     127614 E=     -399.3010064008 steps=  639 RMS= 0.98331E-03 Markov E=    -401.3463036     t=   520633.1
Qu     127615 E=     3331.5926010297 steps=  877 RMS= 0.83198E-03 Markov E=    -401.3463036     t=   520637.0
Qu     127616 E=     -399.1678576300 steps=  663 RMS= 0.83304E-03 Markov E=    -401.3463036     t=   520639.7
Qu     127617 E=     -395.4360189890 steps=  564 RMS= 0.89034E-03 Markov E=    -401.3463036     t=   520641.8
Qu     127618 E=     -392.7893577016 steps=  573 RMS= 0.77259E-03 Markov E=    -401.3463036     t=   520644.0
Qu     127619 E=     -393.6163756740 steps=  616 RMS= 0.96958E-03 Markov E=    -401.3463036     t=   520646.3
Qu     127620 E=     -401.6700042562 steps=  765 RMS= 0.84702E-03 Markov E=    -401.3463036     t=   520649.3
Qu     127621 E=     -401.4467528169 steps=  442 RMS= 0.62376E-03 Markov E=    -401.6700043     t=   520650.8
Qu     127622 E=     -391.7150855303 steps=  758 RMS= 0.79639E-03 Markov E=    -401.4467528     t=   520653.8
Qu     127623 E=     -397.5674695841 steps=  397 RMS= 0.80861E-03 Markov E=    -401.4467528     t=   520655.0
Qu     127624 E=     -400.4922804626 steps=  646 RMS= 0.90851E-03 Markov E=    -401.4467528     t=   520657.5
Qu     127625 E=     -393.8848078939 steps=  519 RMS= 0.87114E-03 Markov E=    -400.4922805     t=   520659.3
Qu     127626 E=     -389.9891699963 steps=  727 RMS= 0.65088E-03 Markov E=    -400.4922805     t=   520662.2
Qu     127627 E=     -392.7625519365 steps=  731 RMS= 0.95763E-03 Markov E=    -400.4922805     t=   520665.2
Qu     127628 E=     -388.4323673571 steps=  703 RMS= 0.92135E-03 Markov E=    -400.4922805     t=   520668.1
Qu     127629 E=     -393.8645193580 steps=  423 RMS= 0.84805E-03 Markov E=    -400.4922805     t=   520669.4
Qu     127630 E=     -400.4914608583 steps=  592 RMS= 0.68430E-03 Markov E=    -400.4922805     t=   520671.6
Qu     127631 E=     -390.1226685773 steps=  907 RMS= 0.82567E-03 Markov E=    -400.4914609     t=   520675.4
Qu     127632 E=     -399.8362468014 steps=  488 RMS= 0.96637E-03 Markov E=    -400.4914609     t=   520677.1
Qu     127633 E=     -399.4439349076 steps=  436 RMS= 0.97500E-03 Markov E=    -400.4914609     t=   520678.4
Qu     127634 E=     -380.3237798745 steps=  602 RMS= 0.87779E-03 Markov E=    -399.4439349     t=   520680.7
Qu     127635 E=     -399.4438823657 steps=  427 RMS= 0.95595E-03 Markov E=    -399.4439349     t=   520682.0
Qu     127636 E=     -388.1911434821 steps=  954 RMS= 0.45389E-03 Markov E=    -399.4438824     t=   520686.3
Qu     127637 E=     -399.5189779856 steps=  413 RMS= 0.75871E-03 Markov E=    -399.4438824     t=   520687.5
Qu     127638 E=     -399.4439649673 steps=  525 RMS= 0.90255E-03 Markov E=    -399.5189780     t=   520689.4
Qu     127639 E=     -399.4439500507 steps=  425 RMS= 0.79171E-03 Markov E=    -399.4439650     t=   520690.7
Qu     127640 E=     2096.7991219350 steps=  752 RMS= 0.54850E-03 Markov E=    -399.4439501     t=   520693.7
Qu     127641 E=     -399.4439524427 steps=  427 RMS= 0.91065E-03 Markov E=    -399.4439501     t=   520695.0
Qu     127642 E=     -388.9285408305 steps=  707 RMS= 0.85022E-03 Markov E=    -399.4439524     t=   520697.9
Qu     127643 E=     -392.6640306538 steps=  851 RMS= 0.93819E-03 Markov E=    -399.4439524     t=   520701.6
Qu     127644 E=     -399.3233204371 steps=  473 RMS= 0.96768E-03 Markov E=    -399.4439524     t=   520703.2
Qu     127645 E=     -396.0061802332 steps=  513 RMS= 0.90370E-03 Markov E=    -399.3233204     t=   520704.9
Qu     127646 E=     -398.4596345770 steps=  400 RMS= 0.89768E-03 Markov E=    -399.3233204     t=   520706.1
Qu     127647 E=     -397.9158345477 steps=  610 RMS= 0.69131E-03 Markov E=    -398.4596346     t=   520708.5
Qu     127648 E=     -389.3374103886 steps=  595 RMS= 0.85143E-03 Markov E=    -397.9158345     t=   520710.5
Qu     127649 E=     -393.9422611275 steps=  886 RMS= 0.77042E-03 Markov E=    -397.9158345     t=   520714.2
Qu     127650 E=     -395.2300561328 steps=  386 RMS= 0.86176E-03 Markov E=    -397.9158345     t=   520715.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     127651 E=     -393.0416669020 steps=  463 RMS= 0.90986E-03 Markov E=    -397.9158345     t=   520716.8
Qu     127652 E=     -397.9158329777 steps=  466 RMS= 0.85496E-03 Markov E=    -397.9158345     t=   520718.3
WARNING - Quench  127653  did not converge
Qu     127653 E=  1010555.9874112610 steps=10000 RMS= 0.44308     Markov E=    -397.9158330     t=   520772.3
Qu     127654 E=     -395.6250616080 steps=  701 RMS= 0.87256E-03 Markov E=    -397.9158330     t=   520775.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127655  did not converge
Qu     127655 E=     -380.7207349433 steps=  989 RMS= 0.55262E-01 Markov E=    -395.6250616     t=   520779.4
Qu     127656 E=     -390.0282513963 steps=  622 RMS= 0.98858E-03 Markov E=    -395.6250616     t=   520781.6
Qu     127657 E=     -395.6411587803 steps=  759 RMS= 0.86674E-03 Markov E=    -395.6250616     t=   520784.6
Qu     127658 E=     -393.2795424080 steps=  743 RMS= 0.87416E-03 Markov E=    -395.6411588     t=   520787.6
Qu     127659 E=     -387.4693433560 steps=  758 RMS= 0.73824E-03 Markov E=    -393.2795424     t=   520790.7
Qu     127660 E=     -387.7599715123 steps=  587 RMS= 0.94556E-03 Markov E=    -393.2795424     t=   520792.9
Qu     127661 E=     -393.3763863370 steps=  928 RMS= 0.93796E-03 Markov E=    -393.2795424     t=   520796.7
Qu     127662 E=     -395.7803388892 steps=  753 RMS= 0.78338E-03 Markov E=    -393.3763863     t=   520799.7
Qu     127663 E=     3286.6454036300 steps= 1085 RMS= 0.68416E-03 Markov E=    -395.7803389     t=   520804.4
Qu     127664 E=     -396.2782788054 steps=  417 RMS= 0.94211E-03 Markov E=    -395.7803389     t=   520805.6
Qu     127665 E=     -395.0887971919 steps=  909 RMS= 0.87833E-03 Markov E=    -396.2782788     t=   520809.4
Qu     127666 E=     -398.2169823304 steps=  475 RMS= 0.91875E-03 Markov E=    -396.2782788     t=   520811.0
WARNING - Quench  127667  did not converge
Qu     127667 E=  1015974.8186212900 steps=10000 RMS=  2.2332     Markov E=    -398.2169823     t=   520866.9
Qu     127668 E=     -398.4793354076 steps=  663 RMS= 0.71811E-03 Markov E=    -398.2169823     t=   520869.5
Qu     127669 E=     -387.4139951256 steps=  587 RMS= 0.91018E-03 Markov E=    -398.4793354     t=   520871.6
Qu     127670 E=     -398.4583540270 steps=  489 RMS= 0.87870E-03 Markov E=    -398.4793354     t=   520873.3
Qu     127671 E=     -393.3667017686 steps=  879 RMS= 0.90944E-03 Markov E=    -398.4583540     t=   520877.1
Qu     127672 E=     -393.5989004157 steps= 1109 RMS= 0.87074E-03 Markov E=    -398.4583540     t=   520882.2
WARNING - Quench  127673  did not converge
Qu     127673 E=  1029161.8307086580 steps=10000 RMS=  2.9572     Markov E=    -398.4583540     t=   520938.1
Qu     127674 E=     -393.9735498612 steps= 1030 RMS= 0.79958E-03 Markov E=    -398.4583540     t=   520942.6
Qu     127675 E=     -395.4198684249 steps=  799 RMS= 0.76701E-03 Markov E=    -398.4583540     t=   520945.9
Qu     127676 E=     -398.4582619661 steps=  371 RMS= 0.94545E-03 Markov E=    -398.4583540     t=   520947.0
Qu     127677 E=     -379.7827344480 steps= 1639 RMS= 0.78373E-03 Markov E=    -398.4582620     t=   520954.7
Qu     127678 E=     -390.2839502051 steps=  613 RMS= 0.86254E-03 Markov E=    -398.4582620     t=   520957.0
Qu     127679 E=     -390.2143013085 steps=  893 RMS= 0.98254E-03 Markov E=    -398.4582620     t=   520960.7
Qu     127680 E=     -400.4388137526 steps=  631 RMS= 0.91802E-03 Markov E=    -398.4582620     t=   520963.2
Qu     127681 E=     -393.7849068179 steps=  636 RMS= 0.77227E-03 Markov E=    -400.4388138     t=   520965.7
Qu     127682 E=     -392.6768516863 steps=  645 RMS= 0.96721E-03 Markov E=    -400.4388138     t=   520968.3
Qu     127683 E=     -398.3539142363 steps=  417 RMS= 0.93638E-03 Markov E=    -400.4388138     t=   520969.5
Qu     127684 E=     -396.0525176675 steps=  804 RMS= 0.92029E-03 Markov E=    -400.4388138     t=   520972.8
Qu     127685 E=     -392.2014050988 steps=  571 RMS= 0.98885E-03 Markov E=    -400.4388138     t=   520974.9
Qu     127686 E=     -396.9551745118 steps=  536 RMS= 0.93327E-03 Markov E=    -400.4388138     t=   520976.9
WARNING - Quench  127687  did not converge
Qu     127687 E=  1341776.4699443780 steps=10000 RMS= 0.19451E-01 Markov E=    -400.4388138     t=   521032.1
Qu     127688 E=     -395.8477555832 steps=  965 RMS= 0.86303E-03 Markov E=    -400.4388138     t=   521036.2
Qu     127689 E=     -388.2638007112 steps=  922 RMS= 0.88183E-03 Markov E=    -400.4388138     t=   521040.2
Qu     127690 E=     -397.2722961146 steps=  901 RMS= 0.97497E-03 Markov E=    -400.4388138     t=   521044.1
Qu     127691 E=     2089.1611412002 steps=  722 RMS= 0.86216E-03 Markov E=    -400.4388138     t=   521047.2
Qu     127692 E=     -399.3733342796 steps=  719 RMS= 0.69044E-03 Markov E=    -400.4388138     t=   521050.1
Qu     127693 E=     -394.7323814999 steps=  656 RMS= 0.96670E-03 Markov E=    -399.3733343     t=   521052.6
Qu     127694 E=     -399.2231185792 steps=  845 RMS= 0.81052E-03 Markov E=    -399.3733343     t=   521056.2
Qu     127695 E=     -398.9847278163 steps=  733 RMS= 0.95080E-03 Markov E=    -399.3733343     t=   521059.1
Qu     127696 E=     -383.2063784728 steps=  904 RMS= 0.55111E-03 Markov E=    -398.9847278     t=   521063.1
Qu     127697 E=     -397.3624350662 steps=  468 RMS= 0.86650E-03 Markov E=    -398.9847278     t=   521064.6
Qu     127698 E=     -367.6833838748 steps=  565 RMS= 0.96537E-03 Markov E=    -398.9847278     t=   521066.6
Qu     127699 E=     -397.1518211630 steps=  489 RMS= 0.98165E-03 Markov E=    -398.9847278     t=   521068.2
Qu     127700 E=     2101.3816883240 steps=  880 RMS= 0.89303E-03 Markov E=    -398.9847278     t=   521071.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     127701 E=     -399.3733852994 steps=  447 RMS= 0.96353E-03 Markov E=    -398.9847278     t=   521073.4
Qu     127702 E=     -392.4388588516 steps=  425 RMS= 0.89682E-03 Markov E=    -399.3733853     t=   521074.7
Qu     127703 E=     -397.5816754402 steps=  452 RMS= 0.96194E-03 Markov E=    -399.3733853     t=   521076.1
Qu     127704 E=     -391.9921481382 steps=  691 RMS= 0.59806E-03 Markov E=    -397.5816754     t=   521078.9
Qu     127705 E=     -398.8088823134 steps=  559 RMS= 0.89319E-03 Markov E=    -397.5816754     t=   521080.9
Qu     127706 E=     -391.5458805171 steps=  561 RMS= 0.95586E-03 Markov E=    -398.8088823     t=   521082.9
Qu     127707 E=     -398.8088918413 steps=  541 RMS= 0.88859E-03 Markov E=    -398.8088823     t=   521084.8
Qu     127708 E=     -398.8088487940 steps=  362 RMS= 0.93227E-03 Markov E=    -398.8088918     t=   521085.9
Qu     127709 E=     -396.1670708426 steps=  434 RMS= 0.96351E-03 Markov E=    -398.8088488     t=   521087.3
Qu     127710 E=     -395.8716259735 steps=  877 RMS= 0.82614E-03 Markov E=    -398.8088488     t=   521091.0
Qu     127711 E=     -397.0896993422 steps=  713 RMS= 0.96061E-03 Markov E=    -398.8088488     t=   521093.8
Qu     127712 E=     -393.4635117122 steps= 1042 RMS= 0.53944E-03 Markov E=    -398.8088488     t=   521098.4
Qu     127713 E=     -394.4873725765 steps=  537 RMS= 0.96916E-03 Markov E=    -398.8088488     t=   521100.3
Qu     127714 E=     -398.8088783813 steps=  582 RMS= 0.89777E-03 Markov E=    -398.8088488     t=   521102.6
Qu     127715 E=     -383.0577289199 steps=  650 RMS= 0.85213E-03 Markov E=    -398.8088784     t=   521105.0
Qu     127716 E=     -399.7610030821 steps=  449 RMS= 0.87733E-03 Markov E=    -398.8088784     t=   521106.5
Qu     127717 E=     -396.5840245704 steps=  847 RMS= 0.90669E-03 Markov E=    -399.7610031     t=   521110.2
Qu     127718 E=     -392.9432581545 steps=  696 RMS= 0.94372E-03 Markov E=    -399.7610031     t=   521113.0
Qu     127719 E=     -401.2080155106 steps=  827 RMS= 0.78571E-03 Markov E=    -399.7610031     t=   521116.5
Qu     127720 E=     -401.2077988436 steps=  524 RMS= 0.94665E-03 Markov E=    -401.2080155     t=   521118.4
Qu     127721 E=     -398.0127011800 steps=  742 RMS= 0.64672E-03 Markov E=    -401.2077988     t=   521121.5
Qu     127722 E=     -391.4716063097 steps=  989 RMS= 0.84579E-03 Markov E=    -401.2077988     t=   521126.0
Qu     127723 E=     -393.3870913475 steps=  505 RMS= 0.96991E-03 Markov E=    -401.2077988     t=   521127.7
Qu     127724 E=     -401.2078417799 steps=  525 RMS= 0.97788E-03 Markov E=    -401.2077988     t=   521129.6
WARNING - Quench  127725  did not converge
Qu     127725 E=  1338210.1452462750 steps=10000 RMS=  1.0990     Markov E=    -401.2078418     t=   521184.1
Qu     127726 E=     -392.8076495106 steps=  690 RMS= 0.98728E-03 Markov E=    -401.2078418     t=   521186.8
Qu     127727 E=     -401.2077747686 steps=  347 RMS= 0.90225E-03 Markov E=    -401.2078418     t=   521187.8
WARNING - Quench  127728  did not converge
Qu     127728 E=  1662185.7444569980 steps=10000 RMS=  4.2796     Markov E=    -401.2077748     t=   521242.9
Qu     127729 E=     -401.1533253151 steps=  525 RMS= 0.80615E-03 Markov E=    -401.2077748     t=   521244.8
Qu     127730 E=     -389.2966422999 steps=  600 RMS= 0.95360E-03 Markov E=    -401.1533253     t=   521247.1
Qu     127731 E=     -394.9969826673 steps=  684 RMS= 0.92052E-03 Markov E=    -401.1533253     t=   521249.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127732  did not converge
Qu     127732 E=   414511.8623420412 steps= 5861 RMS= 0.33423E-01 Markov E=    -401.1533253     t=   521283.3
Qu     127733 E=     4039.5745504257 steps=  702 RMS= 0.95644E-03 Markov E=    -401.1533253     t=   521286.2
Qu     127734 E=     -374.5751828773 steps=  766 RMS= 0.96527E-03 Markov E=    -401.1533253     t=   521289.4
Qu     127735 E=     -399.9596555962 steps=  669 RMS= 0.72748E-03 Markov E=    -401.1533253     t=   521292.1
Qu     127736 E=     -401.2078354411 steps=  475 RMS= 0.98199E-03 Markov E=    -401.1533253     t=   521293.7
Qu     127737 E=     -387.8904466525 steps=  931 RMS= 0.81740E-03 Markov E=    -401.2078354     t=   521297.5
Qu     127738 E=     -401.2136682216 steps=  703 RMS= 0.87677E-03 Markov E=    -401.2078354     t=   521300.3
Qu     127739 E=     -401.2078456368 steps=  461 RMS= 0.85730E-03 Markov E=    -401.2136682     t=   521301.8
Qu     127740 E=     -401.1884051200 steps=  880 RMS= 0.79706E-03 Markov E=    -401.2078456     t=   521305.6
Qu     127741 E=     -401.2078462488 steps=  424 RMS= 0.96222E-03 Markov E=    -401.1884051     t=   521306.9
Qu     127742 E=     -391.3213683391 steps=  613 RMS= 0.87206E-03 Markov E=    -401.2078462     t=   521309.2
Qu     127743 E=     -399.9072361217 steps=  395 RMS= 0.93503E-03 Markov E=    -401.2078462     t=   521310.4
Qu     127744 E=     -385.9390634910 steps=  563 RMS= 0.99352E-03 Markov E=    -399.9072361     t=   521312.3
Qu     127745 E=     -380.1575507750 steps=  712 RMS= 0.95109E-03 Markov E=    -399.9072361     t=   521315.2
Qu     127746 E=     -400.2247548376 steps=  713 RMS= 0.94088E-03 Markov E=    -399.9072361     t=   521318.2
Qu     127747 E=     -398.6642922239 steps=  408 RMS= 0.97460E-03 Markov E=    -400.2247548     t=   521319.5
Qu     127748 E=     -388.8129532954 steps=  714 RMS= 0.72075E-03 Markov E=    -400.2247548     t=   521322.4
Qu     127749 E=     -390.3137387087 steps=  699 RMS= 0.95723E-03 Markov E=    -400.2247548     t=   521325.2
Qu     127750 E=     -400.1411561652 steps=  756 RMS= 0.96734E-03 Markov E=    -400.2247548     t=   521328.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     127751 E=     -399.2786431161 steps=  903 RMS= 0.90260E-03 Markov E=    -400.1411562     t=   521332.4
Qu     127752 E=     -397.7448971925 steps=  692 RMS= 0.97976E-03 Markov E=    -400.1411562     t=   521335.2
Qu     127753 E=     -400.1870935249 steps=  387 RMS= 0.88937E-03 Markov E=    -400.1411562     t=   521336.4
Qu     127754 E=     -381.2654934452 steps=  467 RMS= 0.83058E-03 Markov E=    -400.1870935     t=   521337.9
Qu     127755 E=     -395.9957369312 steps=  808 RMS= 0.89300E-03 Markov E=    -400.1870935     t=   521341.4
Qu     127756 E=     -399.8072942820 steps=  931 RMS= 0.98586E-03 Markov E=    -400.1870935     t=   521345.5
Qu     127757 E=     -400.1871745179 steps=  717 RMS= 0.93634E-03 Markov E=    -400.1870935     t=   521348.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127758  did not converge
Qu     127758 E=  1010690.1021470550 steps=  203 RMS=  121.98     Markov E=    -400.1871745     t=   521349.8
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
WARNING - Quench  127759  did not converge
Qu     127759 E=  1699927.1543723610 steps=10000 RMS= 0.21682     Markov E=    -400.1871745     t=   521404.7
Qu     127760 E=     -400.1871694209 steps=  515 RMS= 0.97497E-03 Markov E=    -400.1871745     t=   521406.5
Qu     127761 E=     -401.8972615966 steps=  392 RMS= 0.86692E-03 Markov E=    -400.1871694     t=   521407.7
Qu     127762 E=     -392.7304410424 steps=  531 RMS= 0.82803E-03 Markov E=    -401.8972616     t=   521409.6
Qu     127763 E=     -390.7101793542 steps=  581 RMS= 0.74662E-03 Markov E=    -401.8972616     t=   521411.8
Qu     127764 E=     -385.6257257291 steps=  956 RMS= 0.89061E-03 Markov E=    -401.8972616     t=   521416.2
Qu     127765 E=     -389.0062262382 steps=  729 RMS= 0.91548E-03 Markov E=    -401.8972616     t=   521419.2
Qu     127766 E=     -395.8695182707 steps=  997 RMS= 0.78631E-03 Markov E=    -401.8972616     t=   521423.6
Qu     127767 E=     -385.9205175900 steps=  797 RMS= 0.99935E-03 Markov E=    -401.8972616     t=   521427.0
Qu     127768 E=     -396.5611113047 steps=  889 RMS= 0.65813E-03 Markov E=    -401.8972616     t=   521430.8
Qu     127769 E=     -399.1408094761 steps=  676 RMS= 0.86550E-03 Markov E=    -401.8972616     t=   521433.6
Qu     127770 E=     -393.2393956667 steps=  610 RMS= 0.99457E-03 Markov E=    -401.8972616     t=   521435.9
WARNING - Quench  127771  did not converge
Qu     127771 E=   400906.9192491947 steps=10000 RMS=  1.4184     Markov E=    -401.8972616     t=   521491.0
Qu     127772 E=     -388.7379900445 steps=  716 RMS= 0.70773E-03 Markov E=    -401.8972616     t=   521493.8
Qu     127773 E=     -400.1871938418 steps=  488 RMS= 0.84583E-03 Markov E=    -401.8972616     t=   521495.5
Qu     127774 E=     -401.8972684612 steps=  677 RMS= 0.93586E-03 Markov E=    -400.1871938     t=   521498.2
Qu     127775 E=     -400.1871616793 steps=  444 RMS= 0.65869E-03 Markov E=    -401.8972685     t=   521499.6
Qu     127776 E=     -392.0221562645 steps=  536 RMS= 0.85602E-03 Markov E=    -401.8972685     t=   521501.5
Qu     127777 E=     -400.1871918463 steps=  411 RMS= 0.84737E-03 Markov E=    -401.8972685     t=   521502.8
Qu     127778 E=     -396.1726120814 steps=  729 RMS= 0.77742E-03 Markov E=    -400.1871918     t=   521505.8
Qu     127779 E=     -399.5075718170 steps=  527 RMS= 0.93559E-03 Markov E=    -400.1871918     t=   521507.8
Qu     127780 E=     -388.3867798619 steps=  712 RMS= 0.80300E-03 Markov E=    -399.5075718     t=   521510.7
Qu     127781 E=     -394.1235461119 steps=  946 RMS= 0.84050E-03 Markov E=    -399.5075718     t=   521514.7
Qu     127782 E=     -390.2788890195 steps=  770 RMS= 0.80780E-03 Markov E=    -399.5075718     t=   521517.9
Qu     127783 E=     -385.5735302611 steps=  702 RMS= 0.83578E-03 Markov E=    -399.5075718     t=   521520.8
Qu     127784 E=     -396.0134329785 steps=  730 RMS= 0.98900E-03 Markov E=    -399.5075718     t=   521523.8
Qu     127785 E=     -391.2159215562 steps=  715 RMS= 0.99779E-03 Markov E=    -396.0134330     t=   521526.7
Qu     127786 E=     -391.8260126097 steps=  429 RMS= 0.98594E-03 Markov E=    -396.0134330     t=   521528.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127787  did not converge
Qu     127787 E=   967046.2991424418 steps= 9137 RMS= 0.76533E-02 Markov E=    -396.0134330     t=   521579.2
Qu     127788 E=     -376.8404611944 steps=  967 RMS= 0.84219E-03 Markov E=    -396.0134330     t=   521583.5
Qu     127789 E=     -389.4026533392 steps=  632 RMS= 0.92119E-03 Markov E=    -396.0134330     t=   521586.0
WARNING - Quench  127790  did not converge
Qu     127790 E=   941152.2275484350 steps=10000 RMS=  2.4779     Markov E=    -396.0134330     t=   521640.0
Qu     127791 E=     -392.0454821888 steps=  789 RMS= 0.88556E-03 Markov E=    -396.0134330     t=   521643.5
Qu     127792 E=     -397.4858879317 steps=  714 RMS= 0.78172E-03 Markov E=    -396.0134330     t=   521646.5
Qu     127793 E=     -400.0651167552 steps=  664 RMS= 0.78966E-03 Markov E=    -397.4858879     t=   521649.2
Qu     127794 E=     -396.4222149572 steps=  678 RMS= 0.99779E-03 Markov E=    -400.0651168     t=   521651.9
Qu     127795 E=     -391.9912363928 steps=  779 RMS= 0.94825E-03 Markov E=    -400.0651168     t=   521655.1
Qu     127796 E=     -398.7248672351 steps=  777 RMS= 0.97307E-03 Markov E=    -400.0651168     t=   521658.4
Qu     127797 E=     -399.5413505172 steps=  544 RMS= 0.94061E-03 Markov E=    -400.0651168     t=   521660.4
Qu     127798 E=     -399.5414350873 steps=  487 RMS= 0.98377E-03 Markov E=    -399.5413505     t=   521662.1
Qu     127799 E=     -399.4782558941 steps=  909 RMS= 0.84042E-03 Markov E=    -399.5414351     t=   521666.2
Qu     127800 E=     -399.7451670496 steps=  854 RMS= 0.72734E-03 Markov E=    -399.5414351     t=   521670.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     127801 E=     -399.7072608617 steps=  505 RMS= 0.96510E-03 Markov E=    -399.7451670     t=   521671.8
Qu     127802 E=     -387.0609602141 steps=  922 RMS= 0.93872E-03 Markov E=    -399.7072609     t=   521675.9
Qu     127803 E=     -398.5175794995 steps=  574 RMS= 0.99931E-03 Markov E=    -399.7072609     t=   521678.1
Qu     127804 E=     -399.7072648736 steps=  511 RMS= 0.99819E-03 Markov E=    -399.7072609     t=   521679.9
Qu     127805 E=     -389.7342839454 steps=  771 RMS= 0.85730E-03 Markov E=    -399.7072649     t=   521683.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127806  did not converge
Qu     127806 E=   912838.3751602113 steps= 7331 RMS= 0.31142E-01 Markov E=    -399.7072649     t=   521724.0
Qu     127807 E=     -395.4292722502 steps=  481 RMS= 0.95026E-03 Markov E=    -399.7072649     t=   521725.7
Qu     127808 E=     -399.8169341724 steps=  509 RMS= 0.86351E-03 Markov E=    -399.7072649     t=   521727.4
Qu     127809 E=     -401.2080584433 steps=  727 RMS= 0.76166E-03 Markov E=    -399.8169342     t=   521730.4
Qu     127810 E=     -400.6976795285 steps=  800 RMS= 0.83966E-03 Markov E=    -401.2080584     t=   521733.8
WARNING - Quench  127811  did not converge
Qu     127811 E=  1452705.1600580840 steps=10000 RMS=  4.5280     Markov E=    -400.6976795     t=   521790.2
Qu     127812 E=     -392.4039906402 steps=  491 RMS= 0.73214E-03 Markov E=    -400.6976795     t=   521791.9
Qu     127813 E=     -395.2395014693 steps=  729 RMS= 0.77473E-03 Markov E=    -400.6976795     t=   521794.9
Qu     127814 E=     -395.4516586736 steps=  586 RMS= 0.70264E-03 Markov E=    -395.2395015     t=   521797.1
Qu     127815 E=     -396.3092188928 steps=  664 RMS= 0.98979E-03 Markov E=    -395.4516587     t=   521799.8
Qu     127816 E=     -384.0020240606 steps=  999 RMS= 0.85510E-03 Markov E=    -396.3092189     t=   521804.0
Qu     127817 E=     -394.4734335386 steps=  815 RMS= 0.76964E-03 Markov E=    -396.3092189     t=   521807.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127818  did not converge
Qu     127818 E=     3279.9803906946 steps=  995 RMS= 0.30849E-01 Markov E=    -394.4734335     t=   521812.0
Qu     127819 E=     -379.8611046195 steps=  689 RMS= 0.89691E-03 Markov E=    -394.4734335     t=   521814.7
Qu     127820 E=     -394.4707805418 steps=  446 RMS= 0.85251E-03 Markov E=    -394.4734335     t=   521816.1
Qu     127821 E=     -394.4252481003 steps=  851 RMS= 0.90324E-03 Markov E=    -394.4707805     t=   521819.7
Qu     127822 E=     -392.3295403127 steps=  596 RMS= 0.99527E-03 Markov E=    -394.4252481     t=   521821.9
Qu     127823 E=     -394.4698156163 steps=  686 RMS= 0.98892E-03 Markov E=    -394.4252481     t=   521824.7
Qu     127824 E=     -399.1633098420 steps=  870 RMS= 0.72735E-03 Markov E=    -394.4698156     t=   521828.4
Qu     127825 E=     -400.6381526973 steps=  455 RMS= 0.86446E-03 Markov E=    -399.1633098     t=   521829.9
Qu     127826 E=     -400.6381431078 steps=  381 RMS= 0.89257E-03 Markov E=    -400.6381527     t=   521831.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127827  did not converge
Qu     127827 E=   565685.2043148339 steps= 6250 RMS= 0.83082E-02 Markov E=    -400.6381431     t=   521866.3
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     127828 E=     2097.3813452678 steps=  519 RMS= 0.98314E-03 Markov E=    -400.6381431     t=   521868.2
Qu     127829 E=     -400.9101811280 steps=  401 RMS= 0.89816E-03 Markov E=    -400.6381431     t=   521869.4
Qu     127830 E=     -392.8715683900 steps=  523 RMS= 0.88447E-03 Markov E=    -400.9101811     t=   521871.2
Qu     127831 E=     -401.0359308548 steps=  648 RMS= 0.98617E-03 Markov E=    -400.9101811     t=   521873.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127832  did not converge
Qu     127832 E=     -394.6235660713 steps=  991 RMS= 0.70360E-02 Markov E=    -401.0359309     t=   521878.2
Qu     127833 E=     -401.0359607612 steps=  416 RMS= 0.82539E-03 Markov E=    -401.0359309     t=   521879.5
Qu     127834 E=     -397.8129275103 steps=  737 RMS= 0.83263E-03 Markov E=    -401.0359608     t=   521882.6
Qu     127835 E=     -398.2910867638 steps=  645 RMS= 0.95534E-03 Markov E=    -401.0359608     t=   521885.1
Qu     127836 E=     -396.6715187447 steps=  984 RMS= 0.70271E-03 Markov E=    -401.0359608     t=   521889.4
Qu     127837 E=     2089.6726951633 steps=  980 RMS= 0.88774E-03 Markov E=    -401.0359608     t=   521893.8
Qu     127838 E=     -401.0796318241 steps=  837 RMS= 0.85167E-03 Markov E=    -401.0359608     t=   521897.4
Qu     127839 E=     -396.7217938245 steps=  665 RMS= 0.99824E-03 Markov E=    -401.0796318     t=   521900.0
Qu     127840 E=     -392.0980465922 steps= 1039 RMS= 0.77573E-03 Markov E=    -396.7217938     t=   521904.6
Qu     127841 E=     -396.7195026396 steps=  481 RMS= 0.87044E-03 Markov E=    -396.7217938     t=   521906.2
Qu     127842 E=     -395.1856854783 steps=  548 RMS= 0.81813E-03 Markov E=    -396.7195026     t=   521908.2
Qu     127843 E=     -394.9177494134 steps=  633 RMS= 0.82916E-03 Markov E=    -395.1856855     t=   521910.6
Qu     127844 E=     -396.6445124818 steps=  471 RMS= 0.80733E-03 Markov E=    -395.1856855     t=   521912.2
Qu     127845 E=     -380.0126770161 steps=  629 RMS= 0.78983E-03 Markov E=    -396.6445125     t=   521914.6
Qu     127846 E=     -385.0190533000 steps=  765 RMS= 0.94645E-03 Markov E=    -396.6445125     t=   521917.7
Qu     127847 E=     -395.1518991330 steps=  662 RMS= 0.99835E-03 Markov E=    -396.6445125     t=   521920.3
Qu     127848 E=     -394.2709150121 steps=  562 RMS= 0.99596E-03 Markov E=    -396.6445125     t=   521922.4
Qu     127849 E=     2113.2472771841 steps= 1171 RMS= 0.98496E-03 Markov E=    -396.6445125     t=   521927.8
Qu     127850 E=     -387.2512972395 steps=  764 RMS= 0.97223E-03 Markov E=    -396.6445125     t=   521930.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     127851 E=     -393.4406371703 steps=  824 RMS= 0.96705E-03 Markov E=    -396.6445125     t=   521934.3
Qu     127852 E=     -391.3021314184 steps=  720 RMS= 0.86702E-03 Markov E=    -396.6445125     t=   521937.2
Qu     127853 E=     -396.5217963127 steps=  720 RMS= 0.86577E-03 Markov E=    -396.6445125     t=   521940.1
Qu     127854 E=     -392.1394726944 steps= 1168 RMS= 0.94568E-03 Markov E=    -396.5217963     t=   521945.4
Qu     127855 E=     -391.2123974560 steps= 1039 RMS= 0.97598E-03 Markov E=    -396.5217963     t=   521949.8
Qu     127856 E=     -389.5818425098 steps=  625 RMS= 0.35066E-03 Markov E=    -396.5217963     t=   521952.2
Qu     127857 E=     -380.3515300871 steps=  988 RMS= 0.94656E-03 Markov E=    -396.5217963     t=   521956.5
Qu     127858 E=     -392.7371646471 steps=  433 RMS= 0.95823E-03 Markov E=    -396.5217963     t=   521957.9
Qu     127859 E=     -393.3860939700 steps=  670 RMS= 0.83447E-03 Markov E=    -396.5217963     t=   521960.5
Qu     127860 E=     -395.4569471598 steps=  397 RMS= 0.77995E-03 Markov E=    -396.5217963     t=   521961.7
Qu     127861 E=     -394.5877010452 steps=  761 RMS= 0.97488E-03 Markov E=    -395.4569472     t=   521964.9
Qu     127862 E=     -387.4940632634 steps=  790 RMS= 0.94406E-03 Markov E=    -394.5877010     t=   521968.3
Qu     127863 E=     -385.0244443268 steps=  874 RMS= 0.53861E-03 Markov E=    -394.5877010     t=   521971.8
Qu     127864 E=     -391.9819468017 steps=  586 RMS= 0.53963E-03 Markov E=    -394.5877010     t=   521973.9
Qu     127865 E=     -396.2968418752 steps=  478 RMS= 0.94755E-03 Markov E=    -394.5877010     t=   521975.6
Qu     127866 E=     -396.2968469341 steps=  497 RMS= 0.90980E-03 Markov E=    -396.2968419     t=   521977.2
Qu     127867 E=     -396.2968448601 steps=  486 RMS= 0.58217E-03 Markov E=    -396.2968469     t=   521978.8
Qu     127868 E=     -395.6652269959 steps=  766 RMS= 0.88698E-03 Markov E=    -396.2968449     t=   521982.0
Qu     127869 E=     -394.7908888501 steps=  626 RMS= 0.96778E-03 Markov E=    -396.2968449     t=   521984.4
Qu     127870 E=     -394.5330590800 steps=  418 RMS= 0.88129E-03 Markov E=    -394.7908889     t=   521985.6
Qu     127871 E=     -390.4848617764 steps=  750 RMS= 0.75814E-03 Markov E=    -394.5330591     t=   521988.7
WARNING - Quench  127872  did not converge
Qu     127872 E=  1063471.4351383360 steps=10000 RMS= 0.21498     Markov E=    -394.5330591     t=   522043.5
Qu     127873 E=     -393.4239219208 steps=  495 RMS= 0.61460E-03 Markov E=    -394.5330591     t=   522045.2
Qu     127874 E=     -376.2521773996 steps=  781 RMS= 0.82795E-03 Markov E=    -394.5330591     t=   522048.5
Qu     127875 E=   403896.9006026642 steps= 7076 RMS= 0.75716E-03 Markov E=    -394.5330591     t=   522088.6
Qu     127876 E=     -391.5323046588 steps=  829 RMS= 0.99716E-03 Markov E=    -394.5330591     t=   522092.1
WARNING - Quench  127877  did not converge
Qu     127877 E=  1031014.5909629200 steps=10000 RMS= 0.25781     Markov E=    -394.5330591     t=   522146.6
Qu     127878 E=     -395.2884575077 steps=  981 RMS= 0.85473E-03 Markov E=    -394.5330591     t=   522150.9
Qu     127879 E=     -391.4702235533 steps=  607 RMS= 0.87228E-03 Markov E=    -395.2884575     t=   522153.2
Qu     127880 E=     -391.5999703914 steps=  560 RMS= 0.80434E-03 Markov E=    -395.2884575     t=   522155.3
Qu     127881 E=     -396.5756756335 steps= 1197 RMS= 0.79330E-03 Markov E=    -395.2884575     t=   522160.8
Qu     127882 E=     -396.5755083740 steps=  528 RMS= 0.98354E-03 Markov E=    -396.5756756     t=   522162.6
Qu     127883 E=     -395.8501318553 steps=  935 RMS= 0.90308E-03 Markov E=    -396.5755084     t=   522166.7
Qu     127884 E=     -401.6299535016 steps=  745 RMS= 0.68629E-03 Markov E=    -395.8501319     t=   522169.7
Qu     127885 E=     -396.3055940190 steps=  669 RMS= 0.92433E-03 Markov E=    -401.6299535     t=   522172.4
Qu     127886 E=     -397.8572557437 steps=  686 RMS= 0.97053E-03 Markov E=    -401.6299535     t=   522175.0
Qu     127887 E=     -393.2909268525 steps=  759 RMS= 0.99155E-03 Markov E=    -401.6299535     t=   522178.2
Qu     127888 E=     -396.9930458186 steps=  715 RMS= 0.80417E-03 Markov E=    -401.6299535     t=   522181.1
Qu     127889 E=     -388.6637891798 steps= 1071 RMS= 0.91732E-03 Markov E=    -401.6299535     t=   522185.9
Qu     127890 E=     -403.9924633976 steps=  569 RMS= 0.80881E-03 Markov E=    -401.6299535     t=   522188.1
Qu     127891 E=     -383.9992389773 steps= 1128 RMS= 0.89919E-03 Markov E=    -403.9924634     t=   522193.2
Qu     127892 E=     -398.7444940385 steps=  599 RMS= 0.94020E-03 Markov E=    -403.9924634     t=   522195.5
WARNING - Quench  127893  did not converge
Qu     127893 E=   947679.0847461992 steps=10000 RMS=  1.4137     Markov E=    -403.9924634     t=   522251.6
Qu     127894 E=     -383.6979180370 steps=  768 RMS= 0.95236E-03 Markov E=    -403.9924634     t=   522254.7
Qu     127895 E=     -404.1660183583 steps=  431 RMS= 0.75790E-03 Markov E=    -403.9924634     t=   522256.1
Qu     127896 E=     -404.3861578075 steps=  755 RMS= 0.89106E-03 Markov E=    -404.1660184     t=   522259.3
Qu     127897 E=     -401.1686332163 steps=  610 RMS= 0.96503E-03 Markov E=    -404.3861578     t=   522261.6
Qu     127898 E=     -404.3861280919 steps=  683 RMS= 0.75521E-03 Markov E=    -404.3861578     t=   522264.3
Qu     127899 E=     -404.3861298975 steps=  375 RMS= 0.76451E-03 Markov E=    -404.3861281     t=   522265.4
Qu     127900 E=     -401.5200018538 steps=  568 RMS= 0.83439E-03 Markov E=    -404.3861299     t=   522267.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     127901 E=     -399.3745013139 steps=  822 RMS= 0.98696E-03 Markov E=    -404.3861299     t=   522271.2
Qu     127902 E=     -385.5396993527 steps=  510 RMS= 0.85036E-03 Markov E=    -404.3861299     t=   522273.1
Qu     127903 E=     -399.8656787779 steps=  576 RMS= 0.88684E-03 Markov E=    -404.3861299     t=   522275.2
Qu     127904 E=     -383.1512750433 steps=  891 RMS= 0.95846E-03 Markov E=    -404.3861299     t=   522279.2
Qu     127905 E=     -404.3861202019 steps=  621 RMS= 0.89361E-03 Markov E=    -404.3861299     t=   522281.6
Qu     127906 E=     -393.5469026825 steps=  861 RMS= 0.71026E-03 Markov E=    -404.3861202     t=   522285.4
Qu     127907 E=     -404.3860460656 steps=  356 RMS= 0.95441E-03 Markov E=    -404.3861202     t=   522286.5
Qu     127908 E=     -398.8905899910 steps=  376 RMS= 0.99798E-03 Markov E=    -404.3860461     t=   522287.6
Qu     127909 E=     -402.9252541669 steps=  688 RMS= 0.94666E-03 Markov E=    -404.3860461     t=   522290.4
Qu     127910 E=     -378.4799503433 steps=  881 RMS= 0.74633E-03 Markov E=    -404.3860461     t=   522294.3
Qu     127911 E=     -391.6192314082 steps=  897 RMS= 0.10000E-02 Markov E=    -404.3860461     t=   522298.0
Qu     127912 E=     -404.3861300239 steps=  398 RMS= 0.80266E-03 Markov E=    -404.3860461     t=   522299.2
Qu     127913 E=     -394.4178967498 steps=  543 RMS= 0.74815E-03 Markov E=    -404.3861300     t=   522301.1
WARNING - Quench  127914  did not converge
Qu     127914 E=  1548576.3307426780 steps=10000 RMS= 0.28067     Markov E=    -404.3861300     t=   522354.7
Qu     127915 E=     -395.0579334759 steps=  528 RMS= 0.95567E-03 Markov E=    -404.3861300     t=   522356.6
Qu     127916 E=     -401.1591979842 steps=  513 RMS= 0.92565E-03 Markov E=    -404.3861300     t=   522358.3
Qu     127917 E=     -404.3860777178 steps=  495 RMS= 0.91144E-03 Markov E=    -404.3861300     t=   522360.0
WARNING - Quench  127918  did not converge
Qu     127918 E=  1465699.5401268720 steps=10000 RMS=  7.3850     Markov E=    -404.3860777     t=   522416.8
Qu     127919 E=     -401.6026267061 steps=  647 RMS= 0.96952E-03 Markov E=    -404.3860777     t=   522419.3
Qu     127920 E=     -404.3861225033 steps=  519 RMS= 0.98999E-03 Markov E=    -404.3860777     t=   522421.2
Qu     127921 E=     -387.7859787143 steps=  676 RMS= 0.95947E-03 Markov E=    -404.3861225     t=   522423.7
Qu     127922 E=     4027.5914418103 steps= 1105 RMS= 0.85301E-03 Markov E=    -404.3861225     t=   522428.9
Qu     127923 E=     -400.8391774387 steps=  794 RMS= 0.98408E-03 Markov E=    -404.3861225     t=   522432.3
WARNING - Quench  127924  did not converge
Qu     127924 E=  1452701.1197874950 steps=10000 RMS=  2.2686     Markov E=    -404.3861225     t=   522488.5
Qu     127925 E=     -404.3861014807 steps=  336 RMS= 0.83735E-03 Markov E=    -404.3861225     t=   522489.4
Qu     127926 E=     -395.3786409422 steps=  807 RMS= 0.96320E-03 Markov E=    -404.3861015     t=   522492.8
Qu     127927 E=     -390.0907025409 steps=  697 RMS= 0.85218E-03 Markov E=    -404.3861015     t=   522495.6
Qu     127928 E=     -399.8160711115 steps=  486 RMS= 0.82911E-03 Markov E=    -404.3861015     t=   522497.3
Qu     127929 E=     -398.0233109263 steps=  863 RMS= 0.97252E-03 Markov E=    -404.3861015     t=   522501.0
Qu     127930 E=     -395.9596851120 steps=  492 RMS= 0.97986E-03 Markov E=    -404.3861015     t=   522502.7
Qu     127931 E=     -404.3861089665 steps=  659 RMS= 0.91423E-03 Markov E=    -404.3861015     t=   522505.2
Qu     127932 E=     -399.2583326231 steps=  697 RMS= 0.90318E-03 Markov E=    -404.3861090     t=   522508.0
Qu     127933 E=     -397.7572358918 steps=  543 RMS= 0.91077E-03 Markov E=    -404.3861090     t=   522509.9
Qu     127934 E=     -370.9319298743 steps=  925 RMS= 0.84691E-03 Markov E=    -404.3861090     t=   522513.9
Qu     127935 E=     -399.3961297554 steps=  850 RMS= 0.97165E-03 Markov E=    -404.3861090     t=   522517.6
Qu     127936 E=     -394.5224626996 steps=  870 RMS= 0.95611E-03 Markov E=    -404.3861090     t=   522521.3
Qu     127937 E=     -396.3225342493 steps=  856 RMS= 0.94095E-03 Markov E=    -404.3861090     t=   522525.0
Qu     127938 E=     -399.8160521844 steps=  680 RMS= 0.73380E-03 Markov E=    -404.3861090     t=   522527.7
Qu     127939 E=     -404.3861160053 steps=  496 RMS= 0.99801E-03 Markov E=    -404.3861090     t=   522529.4
Qu     127940 E=     -398.8598633888 steps=  982 RMS= 0.90194E-03 Markov E=    -404.3861160     t=   522533.8
Qu     127941 E=     -404.3861187922 steps=  474 RMS= 0.99854E-03 Markov E=    -404.3861160     t=   522535.4
Qu     127942 E=     -398.6951185114 steps=  514 RMS= 0.99909E-03 Markov E=    -404.3861188     t=   522537.1
Qu     127943 E=     -352.2475033449 steps=  778 RMS= 0.76468E-03 Markov E=    -404.3861188     t=   522540.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127944  did not converge
Qu     127944 E=      589.7503132059 steps=   87 RMS=  31.335     Markov E=    -404.3861188     t=   522541.0
THR  10 in SEG  1 has failed the amide bond check with angle63.693 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench  127945  did not converge
Qu     127945 E=  1029158.4151666140 steps=10000 RMS=  1.3169     Markov E=    -404.3861188     t=   522595.2
Qu     127946 E=     3316.7957258339 steps=  795 RMS= 0.88971E-03 Markov E=    -404.3861188     t=   522598.5
Qu     127947 E=     -382.1913100740 steps=  844 RMS= 0.62345E-03 Markov E=    -404.3861188     t=   522602.1
Qu     127948 E=     -404.3861144678 steps=  366 RMS= 0.96211E-03 Markov E=    -404.3861188     t=   522603.1
Qu     127949 E=     -388.9892051786 steps=  715 RMS= 0.67056E-03 Markov E=    -404.3861145     t=   522606.0
Qu     127950 E=     -387.6275629132 steps=  696 RMS= 0.96715E-03 Markov E=    -404.3861145     t=   522608.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     127951 E=     -399.7971239178 steps=  437 RMS= 0.82985E-03 Markov E=    -404.3861145     t=   522610.2
Qu     127952 E=     -399.5731229358 steps=  705 RMS= 0.87264E-03 Markov E=    -404.3861145     t=   522613.0
Qu     127953 E=     -387.4034050829 steps= 1172 RMS= 0.93400E-03 Markov E=    -404.3861145     t=   522618.2
Qu     127954 E=     -396.2864237001 steps=  689 RMS= 0.83233E-03 Markov E=    -404.3861145     t=   522620.9
Qu     127955 E=     -404.3860430634 steps=  477 RMS= 0.94882E-03 Markov E=    -404.3861145     t=   522622.5
Qu     127956 E=     -400.5223418512 steps=  466 RMS= 0.81636E-03 Markov E=    -404.3860431     t=   522624.0
Qu     127957 E=     -388.5923547853 steps=  843 RMS= 0.92387E-03 Markov E=    -404.3860431     t=   522627.5
Qu     127958 E=     -394.4267047271 steps=  503 RMS= 0.63287E-03 Markov E=    -404.3860431     t=   522629.3
Qu     127959 E=     -397.0006751553 steps=  713 RMS= 0.69305E-03 Markov E=    -404.3860431     t=   522632.2
Qu     127960 E=     -404.3861331764 steps=  579 RMS= 0.96987E-03 Markov E=    -404.3860431     t=   522634.4
Qu     127961 E=     -404.3861151343 steps=  651 RMS= 0.89845E-03 Markov E=    -404.3861332     t=   522637.0
Qu     127962 E=     -389.0937121703 steps=  702 RMS= 0.94440E-03 Markov E=    -404.3861151     t=   522639.8
Qu     127963 E=     -382.8231467098 steps=  697 RMS= 0.99893E-03 Markov E=    -404.3861151     t=   522642.7
Qu     127964 E=     -400.5223507601 steps=  477 RMS= 0.97500E-03 Markov E=    -404.3861151     t=   522644.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127965  did not converge
Qu     127965 E=   555791.3617278868 steps= 8708 RMS= 0.44875E-02 Markov E=    -404.3861151     t=   522694.1
Qu     127966 E=     -385.8994557255 steps=  975 RMS= 0.92150E-03 Markov E=    -404.3861151     t=   522698.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  127967  did not converge
Qu     127967 E=     -389.0414867068 steps=  989 RMS= 0.45962E-01 Markov E=    -404.3861151     t=   522703.0
Qu     127968 E=     -400.7149903123 steps=  767 RMS= 0.88921E-03 Markov E=    -404.3861151     t=   522706.2
Qu     127969 E=     -399.8659070561 steps=  438 RMS= 0.91723E-03 Markov E=    -404.3861151     t=   522707.6
Qu     127970 E=     -401.5200687859 steps=  420 RMS= 0.68565E-03 Markov E=    -404.3861151     t=   522708.9
Qu     127971 E=     -404.3861352731 steps=  492 RMS= 0.93092E-03 Markov E=    -404.3861151     t=   522710.7
Qu     127972 E=     -404.3713552787 steps=  426 RMS= 0.99080E-03 Markov E=    -404.3861353     t=   522712.0
WARNING - Quench  127973  did not converge
Qu     127973 E=  1668840.2812011150 steps=10000 RMS= 0.61041     Markov E=    -404.3713553     t=   522765.6
Qu     127974 E=     -399.8160657069 steps=  695 RMS= 0.98594E-03 Markov E=    -404.3713553     t=   522768.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     127975 E=     -381.6409455027 steps= 1143 RMS= 0.61576E-03 Markov E=    -404.3713553     t=   522773.3
Qu     127976 E=     -400.5223839123 steps=  617 RMS= 0.74319E-03 Markov E=    -404.3713553     t=   522775.6
Qu     127977 E=     -404.3861339577 steps=  620 RMS= 0.67485E-03 Markov E=    -404.3713553     t=   522778.0
Qu     127978 E=     3316.6001990449 steps=  771 RMS= 0.95949E-03 Markov E=    -404.3861340     t=   522781.1
Qu     127979 E=     -404.3861273686 steps=  446 RMS= 0.74540E-03 Markov E=    -404.3861340     t=   522782.5
Qu     127980 E=     -404.3714315086 steps=  739 RMS= 0.89476E-03 Markov E=    -404.3861274     t=   522785.6
Qu     127981 E=     -404.3713825920 steps=  387 RMS= 0.91321E-03 Markov E=    -404.3714315     t=   522786.7
Qu     127982 E=     -402.5261021815 steps=  386 RMS= 0.75787E-03 Markov E=    -404.3713826     t=   522787.9
Qu     127983 E=     -402.9402336076 steps=  510 RMS= 0.91434E-03 Markov E=    -404.3713826     t=   522789.6
Qu     127984 E=     -394.8256807118 steps=  536 RMS= 0.89553E-03 Markov E=    -404.3713826     t=   522791.5
Qu     127985 E=     -404.9428164845 steps=  568 RMS= 0.89929E-03 Markov E=    -404.3713826     t=   522793.6
WARNING - Quench  127986  did not converge
Qu     127986 E=  1025515.4534172480 steps=10000 RMS= 0.30544     Markov E=    -404.9428165     t=   522849.2
Qu     127987 E=     -374.7089247176 steps=  964 RMS= 0.62533E-03 Markov E=    -404.9428165     t=   522853.3
Qu     127988 E=     -404.3861758955 steps=  545 RMS= 0.77899E-03 Markov E=    -404.9428165     t=   522855.3
Qu     127989 E=     -378.6420657580 steps=  905 RMS= 0.93540E-03 Markov E=    -404.9428165     t=   522859.2
Qu     127990 E=     -389.3645968771 steps=  485 RMS= 0.97683E-03 Markov E=    -404.9428165     t=   522860.8
Qu     127991 E=     -386.2674128981 steps=  734 RMS= 0.90309E-03 Markov E=    -404.9428165     t=   522863.7
Qu     127992 E=     -400.5684249795 steps=  637 RMS= 0.91156E-03 Markov E=    -404.9428165     t=   522866.2
Qu     127993 E=     -404.9428336822 steps=  354 RMS= 0.84621E-03 Markov E=    -404.9428165     t=   522867.3
Qu     127994 E=     -400.5684186734 steps=  397 RMS= 0.99501E-03 Markov E=    -404.9428337     t=   522868.5
Qu     127995 E=     -394.2655231274 steps=  538 RMS= 0.95715E-03 Markov E=    -404.9428337     t=   522870.4
Qu     127996 E=     -395.9155508078 steps=  590 RMS= 0.96394E-03 Markov E=    -404.9428337     t=   522872.6
Qu     127997 E=     -381.5575645650 steps=  671 RMS= 0.93699E-03 Markov E=    -404.9428337     t=   522875.3
Qu     127998 E=     -404.1710276733 steps=  601 RMS= 0.91070E-03 Markov E=    -404.9428337     t=   522877.5
Qu     127999 E=     -404.1710271859 steps=  413 RMS= 0.88096E-03 Markov E=    -404.1710277     t=   522878.8
Qu     128000 E=     -404.1709935747 steps=  411 RMS= 0.97605E-03 Markov E=    -404.1710272     t=   522880.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     128001 E=     -383.2939614778 steps=  688 RMS= 0.99587E-03 Markov E=    -404.1709936     t=   522882.7
Qu     128002 E=     -401.7312416605 steps=  619 RMS= 0.99475E-03 Markov E=    -404.1709936     t=   522885.1
Qu     128003 E=     -399.8658981722 steps=  910 RMS= 0.95105E-03 Markov E=    -404.1709936     t=   522889.0
Qu     128004 E=     -399.8866991592 steps=  410 RMS= 0.88947E-03 Markov E=    -404.1709936     t=   522890.3
Qu     128005 E=     -404.1710041398 steps=  400 RMS= 0.95911E-03 Markov E=    -404.1709936     t=   522891.5
Qu     128006 E=     -389.5925082091 steps=  932 RMS= 0.81480E-03 Markov E=    -404.1710041     t=   522895.3
Qu     128007 E=     -398.1950444962 steps=  472 RMS= 0.96236E-03 Markov E=    -404.1710041     t=   522896.8
Qu     128008 E=     -404.1716515629 steps=  603 RMS= 0.99769E-03 Markov E=    -404.1710041     t=   522899.1
Qu     128009 E=     -404.1709783659 steps=  649 RMS= 0.98277E-03 Markov E=    -404.1716516     t=   522901.7
Qu     128010 E=     -401.7326194015 steps=  754 RMS= 0.95605E-03 Markov E=    -404.1709784     t=   522904.8
WARNING - Quench  128011  did not converge
Qu     128011 E=  1025517.0833280300 steps=10000 RMS=  4.5443     Markov E=    -404.1709784     t=   522959.1
Qu     128012 E=     -397.0073369827 steps=  450 RMS= 0.99661E-03 Markov E=    -404.1709784     t=   522960.6
Qu     128013 E=     -404.1716498258 steps=  490 RMS= 0.93531E-03 Markov E=    -404.1709784     t=   522962.3
Qu     128014 E=     3282.9822975568 steps=  898 RMS= 0.92291E-03 Markov E=    -404.1716498     t=   522966.3
Qu     128015 E=     -403.6940079307 steps=  389 RMS= 0.96789E-03 Markov E=    -404.1716498     t=   522967.4
Qu     128016 E=     -382.7655554471 steps=  602 RMS= 0.94276E-03 Markov E=    -403.6940079     t=   522969.7
Qu     128017 E=     -378.9286155991 steps=  643 RMS= 0.96220E-03 Markov E=    -403.6940079     t=   522972.2
Qu     128018 E=     -400.3458367429 steps=  632 RMS= 0.80560E-03 Markov E=    -403.6940079     t=   522974.7
Qu     128019 E=     -398.1997461661 steps=  792 RMS= 0.82869E-03 Markov E=    -403.6940079     t=   522978.0
Qu     128020 E=     -399.8812433183 steps=  753 RMS= 0.83313E-03 Markov E=    -403.6940079     t=   522981.1
Qu     128021 E=     -401.7312449904 steps=  526 RMS= 0.77041E-03 Markov E=    -403.6940079     t=   522983.0
Qu     128022 E=     -398.1966994061 steps=  746 RMS= 0.87462E-03 Markov E=    -403.6940079     t=   522986.1
Qu     128023 E=     -388.0019054579 steps=  511 RMS= 0.84087E-03 Markov E=    -403.6940079     t=   522987.8
Qu     128024 E=     -396.9221861429 steps=  370 RMS= 0.99987E-03 Markov E=    -403.6940079     t=   522988.9
Qu     128025 E=     -385.6075529156 steps=  494 RMS= 0.96291E-03 Markov E=    -403.6940079     t=   522990.6
Qu     128026 E=     -402.7425627716 steps=  472 RMS= 0.94872E-03 Markov E=    -403.6940079     t=   522992.2
Qu     128027 E=     -406.1689549067 steps=  574 RMS= 0.97050E-03 Markov E=    -402.7425628     t=   522994.4
Qu     128028 E=     3316.9952644029 steps= 1202 RMS= 0.65826E-03 Markov E=    -406.1689549     t=   522999.9
Qu     128029 E=     -403.3772036829 steps=  640 RMS= 0.95590E-03 Markov E=    -406.1689549     t=   523002.4
Qu     128030 E=     -382.6116220179 steps=  617 RMS= 0.96291E-03 Markov E=    -406.1689549     t=   523004.8
Qu     128031 E=     -405.4530877673 steps=  486 RMS= 0.91177E-03 Markov E=    -406.1689549     t=   523006.4
Qu     128032 E=     -400.4295773575 steps=  823 RMS= 0.91857E-03 Markov E=    -405.4530878     t=   523009.9
Qu     128033 E=     -400.3259798633 steps=  503 RMS= 0.95806E-03 Markov E=    -405.4530878     t=   523011.7
Qu     128034 E=     -397.4808888884 steps=  671 RMS= 0.85555E-03 Markov E=    -405.4530878     t=   523014.4
Qu     128035 E=     -401.1648322889 steps=  342 RMS= 0.83341E-03 Markov E=    -405.4530878     t=   523015.3
Qu     128036 E=     -397.5972125324 steps=  667 RMS= 0.91238E-03 Markov E=    -405.4530878     t=   523018.0
Qu     128037 E=     -406.1689634334 steps=  418 RMS= 0.89957E-03 Markov E=    -405.4530878     t=   523019.3
WARNING - Quench  128038  did not converge
Qu     128038 E=  1025516.8732745110 steps=10000 RMS=  1.9979     Markov E=    -406.1689634     t=   523075.0
Qu     128039 E=     -406.1689543041 steps=  565 RMS= 0.99888E-03 Markov E=    -406.1689634     t=   523077.1
Qu     128040 E=     -401.5750863328 steps=  519 RMS= 0.87194E-03 Markov E=    -406.1689543     t=   523078.9
Qu     128041 E=     -406.1689634210 steps=  449 RMS= 0.77595E-03 Markov E=    -406.1689543     t=   523080.4
Qu     128042 E=     -392.2566078527 steps=  513 RMS= 0.95156E-03 Markov E=    -406.1689634     t=   523082.2
WARNING - Quench  128043  did not converge
Qu     128043 E=   912950.7801230202 steps=10000 RMS=  1.3845     Markov E=    -406.1689634     t=   523136.8
Qu     128044 E=     -405.6556383346 steps=  385 RMS= 0.85198E-03 Markov E=    -406.1689634     t=   523137.9
WARNING - Quench  128045  did not converge
Qu     128045 E=   922675.8121726344 steps=10000 RMS=  1.5071     Markov E=    -405.6556383     t=   523189.5
Qu     128046 E=     -404.7170366241 steps=  580 RMS= 0.87349E-03 Markov E=    -405.6556383     t=   523191.6
Qu     128047 E=     -403.1947427206 steps=  638 RMS= 0.78861E-03 Markov E=    -404.7170366     t=   523194.2
Qu     128048 E=     -400.8477933509 steps=  724 RMS= 0.72980E-03 Markov E=    -404.7170366     t=   523197.2
Qu     128049 E=     2107.3061366474 steps=  843 RMS= 0.91046E-03 Markov E=    -404.7170366     t=   523200.9
Qu     128050 E=     -401.7168053572 steps=  430 RMS= 0.92692E-03 Markov E=    -404.7170366     t=   523202.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     128051 E=     -399.9088811409 steps=  559 RMS= 0.81332E-03 Markov E=    -404.7170366     t=   523204.3
Qu     128052 E=     -402.9145692124 steps=  908 RMS= 0.90153E-03 Markov E=    -399.9088811     t=   523208.3
Qu     128053 E=     -402.9145533613 steps=  587 RMS= 0.80926E-03 Markov E=    -402.9145692     t=   523210.5
Qu     128054 E=     -394.1644110027 steps=  600 RMS= 0.93844E-03 Markov E=    -402.9145534     t=   523212.8
Qu     128055 E=     -400.2675387030 steps=  427 RMS= 0.84049E-03 Markov E=    -402.9145534     t=   523214.1
Qu     128056 E=     -386.4468269320 steps=  734 RMS= 0.98054E-03 Markov E=    -402.9145534     t=   523217.1
Qu     128057 E=     -402.9145251410 steps=  445 RMS= 0.91337E-03 Markov E=    -402.9145534     t=   523218.5
Qu     128058 E=     -396.9483443429 steps=  469 RMS= 0.67268E-03 Markov E=    -402.9145251     t=   523220.0
Qu     128059 E=     -401.9774657089 steps=  506 RMS= 0.66721E-03 Markov E=    -402.9145251     t=   523221.7
Qu     128060 E=     -379.1212973562 steps=  845 RMS= 0.98785E-03 Markov E=    -401.9774657     t=   523225.4
Qu     128061 E=     -401.9774535379 steps=  656 RMS= 0.73418E-03 Markov E=    -401.9774657     t=   523227.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128062  did not converge
Qu     128062 E=  1014867.3687159450 steps= 9745 RMS= 0.10312E-01 Markov E=    -401.9774535     t=   523280.1
Qu     128063 E=     -384.5605891568 steps=  561 RMS= 0.85414E-03 Markov E=    -401.9774535     t=   523282.0
Qu     128064 E=     -395.8928619754 steps=  450 RMS= 0.98052E-03 Markov E=    -401.9774535     t=   523283.4
Qu     128065 E=     -399.8277765402 steps=  540 RMS= 0.88199E-03 Markov E=    -401.9774535     t=   523285.4
Qu     128066 E=     -388.4323119699 steps=  985 RMS= 0.77491E-03 Markov E=    -401.9774535     t=   523289.8
Qu     128067 E=     -400.4231020819 steps=  558 RMS= 0.97973E-03 Markov E=    -401.9774535     t=   523291.9
Qu     128068 E=     -401.9963530922 steps=  656 RMS= 0.83754E-03 Markov E=    -401.9774535     t=   523294.4
Qu     128069 E=     -401.9970019360 steps=  623 RMS= 0.82426E-03 Markov E=    -401.9963531     t=   523296.8
Qu     128070 E=     -398.7223014282 steps=  432 RMS= 0.90521E-03 Markov E=    -401.9970019     t=   523298.1
Qu     128071 E=     -382.7588301791 steps=  950 RMS= 0.79169E-03 Markov E=    -401.9970019     t=   523302.2
Qu     128072 E=     -402.0020012802 steps=  393 RMS= 0.99320E-03 Markov E=    -401.9970019     t=   523303.4
Qu     128073 E=     -402.0019706523 steps=  472 RMS= 0.89431E-03 Markov E=    -402.0020013     t=   523304.9
Qu     128074 E=     -402.0019800376 steps=  445 RMS= 0.84670E-03 Markov E=    -402.0019707     t=   523306.3
Qu     128075 E=     -402.0020076070 steps=  804 RMS= 0.62039E-03 Markov E=    -402.0019800     t=   523309.7
Qu     128076 E=     -395.4759786278 steps=  475 RMS= 0.86011E-03 Markov E=    -402.0020076     t=   523311.3
Qu     128077 E=     -397.5355546898 steps=  853 RMS= 0.89024E-03 Markov E=    -402.0020076     t=   523314.9
Qu     128078 E=     -402.0019640368 steps=  392 RMS= 0.96375E-03 Markov E=    -402.0020076     t=   523316.0
Qu     128079 E=     -397.0230903606 steps=  517 RMS= 0.73557E-03 Markov E=    -402.0019640     t=   523317.8
Qu     128080 E=     -381.8718598700 steps=  761 RMS= 0.75243E-03 Markov E=    -402.0019640     t=   523320.8
Qu     128081 E=     -402.0019310154 steps=  447 RMS= 0.91788E-03 Markov E=    -402.0019640     t=   523322.3
Qu     128082 E=     -391.6120665772 steps=  802 RMS= 0.89987E-03 Markov E=    -402.0019310     t=   523325.6
Qu     128083 E=     -402.0019800624 steps=  401 RMS= 0.88719E-03 Markov E=    -402.0019310     t=   523326.8
Qu     128084 E=     -400.6572625664 steps=  608 RMS= 0.98719E-03 Markov E=    -402.0019801     t=   523329.0
Qu     128085 E=     -400.6506638139 steps=  654 RMS= 0.97084E-03 Markov E=    -400.6572626     t=   523331.6
Qu     128086 E=     -387.9302011308 steps=  573 RMS= 0.95300E-03 Markov E=    -400.6506638     t=   523333.6
Qu     128087 E=     -400.6555770376 steps=  701 RMS= 0.73360E-03 Markov E=    -400.6506638     t=   523336.3
Qu     128088 E=     2076.2337116151 steps=  502 RMS= 0.98128E-03 Markov E=    -400.6555770     t=   523338.1
Qu     128089 E=     -400.6506147572 steps=  547 RMS= 0.84601E-03 Markov E=    -400.6555770     t=   523340.0
Qu     128090 E=     -400.6506061949 steps=  588 RMS= 0.96019E-03 Markov E=    -400.6506148     t=   523342.2
Qu     128091 E=     -400.6506220479 steps=  478 RMS= 0.88336E-03 Markov E=    -400.6506062     t=   523343.7
Qu     128092 E=     -388.5888781237 steps=  843 RMS= 0.98081E-03 Markov E=    -400.6506220     t=   523347.0
Qu     128093 E=     -379.7684822047 steps=  784 RMS= 0.80380E-03 Markov E=    -400.6506220     t=   523350.1
WARNING - Quench  128094  did not converge
Qu     128094 E=   415142.7995965590 steps=10000 RMS= 0.71759     Markov E=    -400.6506220     t=   523403.8
Qu     128095 E=     -393.8762683254 steps=  729 RMS= 0.78481E-03 Markov E=    -400.6506220     t=   523406.8
Qu     128096 E=     -396.3181030086 steps=  721 RMS= 0.72755E-03 Markov E=    -400.6506220     t=   523409.7
Qu     128097 E=     -400.6506145414 steps=  696 RMS= 0.92978E-03 Markov E=    -400.6506220     t=   523412.5
Qu     128098 E=     -400.6506038756 steps=  450 RMS= 0.85788E-03 Markov E=    -400.6506145     t=   523414.0
Qu     128099 E=     -388.0300044042 steps=  579 RMS= 0.94777E-03 Markov E=    -400.6506039     t=   523416.1
Qu     128100 E=     -386.9396505248 steps=  644 RMS= 0.58373E-03 Markov E=    -400.6506039     t=   523418.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     128101 E=     -400.6505988563 steps=  433 RMS= 0.90550E-03 Markov E=    -400.6506039     t=   523420.1
Qu     128102 E=     -400.6525888799 steps=  887 RMS= 0.69619E-03 Markov E=    -400.6505989     t=   523423.9
Qu     128103 E=     -387.0133498166 steps=  898 RMS= 0.84948E-03 Markov E=    -400.6525889     t=   523427.9
Qu     128104 E=     -392.4868044367 steps=  461 RMS= 0.99947E-03 Markov E=    -400.6525889     t=   523429.3
Qu     128105 E=     -400.6505346101 steps=  673 RMS= 0.87436E-03 Markov E=    -400.6525889     t=   523432.0
Qu     128106 E=     -397.9062264896 steps=  710 RMS= 0.74398E-03 Markov E=    -400.6505346     t=   523434.8
WARNING - Quench  128107  did not converge
Qu     128107 E=   971038.8483008421 steps=10000 RMS= 0.48869     Markov E=    -400.6505346     t=   523488.4
Qu     128108 E=     -400.6505762275 steps=  417 RMS= 0.94260E-03 Markov E=    -400.6505346     t=   523489.7
Qu     128109 E=     -397.1549925976 steps=  440 RMS= 0.91999E-03 Markov E=    -400.6505762     t=   523491.1
Qu     128110 E=     3295.4941525369 steps=  920 RMS= 0.98893E-03 Markov E=    -400.6505762     t=   523494.9
Qu     128111 E=     -399.4354567546 steps=  499 RMS= 0.93342E-03 Markov E=    -400.6505762     t=   523496.6
Qu     128112 E=     -400.6505712483 steps=  474 RMS= 0.99328E-03 Markov E=    -400.6505762     t=   523498.1
Qu     128113 E=     -387.1032507873 steps=  702 RMS= 0.63176E-03 Markov E=    -400.6505712     t=   523500.8
Qu     128114 E=     -400.6510899464 steps=  732 RMS= 0.98987E-03 Markov E=    -400.6505712     t=   523503.7
Qu     128115 E=     -400.6506262730 steps=  409 RMS= 0.99773E-03 Markov E=    -400.6510899     t=   523505.0
Qu     128116 E=     -398.3907059797 steps=  802 RMS= 0.81326E-03 Markov E=    -400.6506263     t=   523508.2
Qu     128117 E=     -400.6506115263 steps=  515 RMS= 0.92341E-03 Markov E=    -400.6506263     t=   523510.0
Qu     128118 E=     -399.8020925024 steps=  789 RMS= 0.88819E-03 Markov E=    -400.6506115     t=   523513.2
Qu     128119 E=     -400.6506213419 steps=  447 RMS= 0.96501E-03 Markov E=    -400.6506115     t=   523514.6
Qu     128120 E=     -400.6507891950 steps=  661 RMS= 0.76617E-03 Markov E=    -400.6506213     t=   523517.1
Qu     128121 E=     -400.6506026198 steps=  465 RMS= 0.95806E-03 Markov E=    -400.6507892     t=   523518.5
Qu     128122 E=     -399.2869475148 steps=  935 RMS= 0.76029E-03 Markov E=    -400.6506026     t=   523522.6
Qu     128123 E=     -379.7762963576 steps=  890 RMS= 0.73647E-03 Markov E=    -399.2869475     t=   523526.4
Qu     128124 E=     -398.3683694884 steps=  476 RMS= 0.98986E-03 Markov E=    -399.2869475     t=   523527.9
Qu     128125 E=     -391.4873045629 steps=  626 RMS= 0.91713E-03 Markov E=    -399.2869475     t=   523530.3
Qu     128126 E=     -399.2869327504 steps=  556 RMS= 0.74777E-03 Markov E=    -399.2869475     t=   523532.3
Qu     128127 E=     -397.0253863360 steps=  669 RMS= 0.98662E-03 Markov E=    -399.2869328     t=   523534.9
Qu     128128 E=     -397.0264450183 steps=  639 RMS= 0.62295E-03 Markov E=    -397.0253863     t=   523537.4
Qu     128129 E=     -397.0254226136 steps=  754 RMS= 0.67052E-03 Markov E=    -397.0264450     t=   523540.5
Qu     128130 E=     -387.1373056847 steps=  659 RMS= 0.73258E-03 Markov E=    -397.0254226     t=   523543.1
Qu     128131 E=     -360.2199134808 steps= 1155 RMS= 0.96857E-03 Markov E=    -397.0254226     t=   523548.3
Qu     128132 E=     -398.0456145782 steps=  690 RMS= 0.93868E-03 Markov E=    -397.0254226     t=   523551.1
Qu     128133 E=     -400.1047589106 steps=  598 RMS= 0.79919E-03 Markov E=    -398.0456146     t=   523553.3
Qu     128134 E=     -400.1047554045 steps=  557 RMS= 0.90046E-03 Markov E=    -400.1047589     t=   523555.3
Qu     128135 E=     -394.0841062396 steps=  539 RMS= 0.94657E-03 Markov E=    -400.1047554     t=   523557.1
Qu     128136 E=     -400.1047442306 steps=  514 RMS= 0.75828E-03 Markov E=    -400.1047554     t=   523558.9
Qu     128137 E=     -400.1047592347 steps=  722 RMS= 0.85532E-03 Markov E=    -400.1047442     t=   523561.7
Qu     128138 E=     -400.1047359509 steps=  442 RMS= 0.96510E-03 Markov E=    -400.1047592     t=   523563.1
Qu     128139 E=     -400.1046811388 steps=  412 RMS= 0.95274E-03 Markov E=    -400.1047360     t=   523564.4
Qu     128140 E=     1931.8297574592 steps=  917 RMS= 0.79222E-03 Markov E=    -400.1046811     t=   523568.4
Qu     128141 E=     -400.0941968713 steps=  704 RMS= 0.83618E-03 Markov E=    -400.1046811     t=   523571.2
Qu     128142 E=     -386.6411072512 steps=  625 RMS= 0.66240E-03 Markov E=    -400.0941969     t=   523573.6
Qu     128143 E=     -396.7057433868 steps=  609 RMS= 0.93088E-03 Markov E=    -400.0941969     t=   523575.9
Qu     128144 E=     -398.3683753751 steps=  672 RMS= 0.90242E-03 Markov E=    -400.0941969     t=   523578.5
Qu     128145 E=     -395.7536450864 steps=  588 RMS= 0.97980E-03 Markov E=    -398.3683754     t=   523580.7
Qu     128146 E=     -398.3683621863 steps=  457 RMS= 0.92935E-03 Markov E=    -398.3683754     t=   523582.2
Qu     128147 E=     -385.4352313497 steps=  682 RMS= 0.67189E-03 Markov E=    -398.3683622     t=   523584.7
Qu     128148 E=     -398.3647880820 steps=  579 RMS= 0.93964E-03 Markov E=    -398.3683622     t=   523586.8
Qu     128149 E=     -398.3683590147 steps=  384 RMS= 0.89165E-03 Markov E=    -398.3647881     t=   523587.9
Qu     128150 E=     -398.3683774717 steps=  770 RMS= 0.64334E-03 Markov E=    -398.3683590     t=   523591.1
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     128151 E=     -396.0950251441 steps=  738 RMS= 0.95157E-03 Markov E=    -398.3683775     t=   523594.0
Qu     128152 E=     -382.0473797427 steps=  809 RMS= 0.72526E-03 Markov E=    -398.3683775     t=   523597.2
Qu     128153 E=     -396.0920511303 steps=  678 RMS= 0.91534E-03 Markov E=    -398.3683775     t=   523599.9
Qu     128154 E=     -395.1340443319 steps=  427 RMS= 0.97165E-03 Markov E=    -398.3683775     t=   523601.2
Qu     128155 E=     -398.3683442630 steps=  492 RMS= 0.98943E-03 Markov E=    -398.3683775     t=   523602.9
Qu     128156 E=     -383.1196053617 steps=  769 RMS= 0.91049E-03 Markov E=    -398.3683443     t=   523606.0
Qu     128157 E=     -398.3683965758 steps=  577 RMS= 0.93921E-03 Markov E=    -398.3683443     t=   523608.1
Qu     128158 E=     -394.2321313029 steps=  765 RMS= 0.70604E-03 Markov E=    -398.3683966     t=   523611.3
Qu     128159 E=     -393.4344329423 steps=  641 RMS= 0.84333E-03 Markov E=    -398.3683966     t=   523613.8
Qu     128160 E=     -398.3683671127 steps=  423 RMS= 0.99242E-03 Markov E=    -398.3683966     t=   523615.1
Qu     128161 E=     -398.3683906193 steps=  450 RMS= 0.80961E-03 Markov E=    -398.3683671     t=   523616.5
Qu     128162 E=     -398.9376060951 steps=  497 RMS= 0.89387E-03 Markov E=    -398.3683906     t=   523618.2
Qu     128163 E=     -399.3462773719 steps=  729 RMS= 0.80499E-03 Markov E=    -398.9376061     t=   523621.1
Qu     128164 E=     -399.3455457553 steps=  477 RMS= 0.92939E-03 Markov E=    -399.3462774     t=   523622.7
Qu     128165 E=     -399.3455536671 steps=  549 RMS= 0.99007E-03 Markov E=    -399.3455458     t=   523624.6
Qu     128166 E=     -397.4616606886 steps=  538 RMS= 0.87576E-03 Markov E=    -399.3455537     t=   523626.5
Qu     128167 E=     -394.2639758680 steps=  466 RMS= 0.91392E-03 Markov E=    -399.3455537     t=   523628.0
Qu     128168 E=     -385.0926347840 steps=  680 RMS= 0.97696E-03 Markov E=    -399.3455537     t=   523630.5
Qu     128169 E=     -391.4181994091 steps=  648 RMS= 0.93464E-03 Markov E=    -399.3455537     t=   523632.8
Qu     128170 E=     3287.1037261597 steps=  730 RMS= 0.82718E-03 Markov E=    -399.3455537     t=   523635.7
Qu     128171 E=     -399.3455463125 steps=  444 RMS= 0.77794E-03 Markov E=    -399.3455537     t=   523637.1
Qu     128172 E=     -355.3964453950 steps=  668 RMS= 0.93254E-03 Markov E=    -399.3455463     t=   523639.7
Qu     128173 E=     -399.3455576077 steps=  515 RMS= 0.77653E-03 Markov E=    -399.3455463     t=   523641.5
Qu     128174 E=     -399.3455577284 steps=  492 RMS= 0.72040E-03 Markov E=    -399.3455576     t=   523643.1
Qu     128175 E=     -399.2659189197 steps=  671 RMS= 0.90306E-03 Markov E=    -399.3455577     t=   523645.6
Qu     128176 E=     -394.9168627748 steps=  771 RMS= 0.89210E-03 Markov E=    -399.2659189     t=   523648.6
Qu     128177 E=     -392.2263456783 steps=  603 RMS= 0.90188E-03 Markov E=    -399.2659189     t=   523650.9
Qu     128178 E=     -388.5993578763 steps=  863 RMS= 0.98368E-03 Markov E=    -399.2659189     t=   523654.5
Qu     128179 E=     -399.3455496079 steps=  524 RMS= 0.85031E-03 Markov E=    -399.2659189     t=   523656.4
WARNING - Quench  128180  did not converge
Qu     128180 E=  1005835.4533871380 steps=10000 RMS=  1.2924     Markov E=    -399.3455496     t=   523711.0
Qu     128181 E=     -392.9533489375 steps=  692 RMS= 0.79007E-03 Markov E=    -399.3455496     t=   523713.6
Qu     128182 E=     -393.1409859341 steps=  561 RMS= 0.92571E-03 Markov E=    -399.3455496     t=   523715.6
Qu     128183 E=     -399.3455562180 steps=  595 RMS= 0.97603E-03 Markov E=    -399.3455496     t=   523717.8
Qu     128184 E=     -399.3456336781 steps=  929 RMS= 0.86978E-03 Markov E=    -399.3455562     t=   523721.8
Qu     128185 E=     -395.8093222543 steps=  958 RMS= 0.83990E-03 Markov E=    -399.3456337     t=   523726.0
Qu     128186 E=     -387.9199450583 steps=  729 RMS= 0.79310E-03 Markov E=    -399.3456337     t=   523729.0
Qu     128187 E=     -396.7678781755 steps=  745 RMS= 0.94483E-03 Markov E=    -399.3456337     t=   523732.1
Qu     128188 E=     -399.3455669191 steps=  598 RMS= 0.95400E-03 Markov E=    -399.3456337     t=   523734.3
Qu     128189 E=     -391.4182436732 steps=  647 RMS= 0.97937E-03 Markov E=    -399.3455669     t=   523736.7
Qu     128190 E=     -399.3455256719 steps=  464 RMS= 0.94676E-03 Markov E=    -399.3455669     t=   523738.3
Qu     128191 E=     -399.3455315660 steps=  463 RMS= 0.96910E-03 Markov E=    -399.3455257     t=   523739.8
Qu     128192 E=     -395.2952898926 steps=  673 RMS= 0.77029E-03 Markov E=    -399.3455316     t=   523742.4
Qu     128193 E=     -394.7708334399 steps=  434 RMS= 0.99338E-03 Markov E=    -399.3455316     t=   523743.7
Qu     128194 E=     -385.9846224996 steps=  662 RMS= 0.96962E-03 Markov E=    -399.3455316     t=   523746.3
Qu     128195 E=     -399.3455382106 steps=  608 RMS= 0.94085E-03 Markov E=    -399.3455316     t=   523748.6
WARNING - Quench  128196  did not converge
Qu     128196 E=  1045299.9880701620 steps=10000 RMS= 0.20620     Markov E=    -399.3455382     t=   523802.6
Qu     128197 E=     -399.3455311154 steps=  364 RMS= 0.97323E-03 Markov E=    -399.3455382     t=   523803.6
Qu     128198 E=     -399.3455301201 steps=  560 RMS= 0.98151E-03 Markov E=    -399.3455311     t=   523805.5
Qu     128199 E=     -396.7820472383 steps=  891 RMS= 0.83130E-03 Markov E=    -399.3455301     t=   523809.3
WARNING - Quench  128200  did not converge
Qu     128200 E=   387676.0181030734 steps=10000 RMS=  1.3219     Markov E=    -399.3455301     t=   523862.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     128201 E=     -392.0890615820 steps=  718 RMS= 0.97695E-03 Markov E=    -399.3455301     t=   523865.1
Qu     128202 E=     -399.3455363352 steps=  543 RMS= 0.95085E-03 Markov E=    -399.3455301     t=   523867.0
Qu     128203 E=     -399.3455295541 steps=  444 RMS= 0.82103E-03 Markov E=    -399.3455363     t=   523868.4
Qu     128204 E=     -390.5441463855 steps=  896 RMS= 0.46952E-03 Markov E=    -399.3455296     t=   523872.3
Qu     128205 E=     -396.7056545967 steps=  456 RMS= 0.99405E-03 Markov E=    -399.3455296     t=   523873.8
Qu     128206 E=     -396.7096649881 steps=  762 RMS= 0.92659E-03 Markov E=    -399.3455296     t=   523876.9
Qu     128207 E=     -398.9378054542 steps=  717 RMS= 0.81847E-03 Markov E=    -396.7096650     t=   523879.8
Qu     128208 E=     -394.5371296222 steps=  647 RMS= 0.73415E-03 Markov E=    -398.9378055     t=   523882.2
Qu     128209 E=     -398.9375974875 steps=  496 RMS= 0.89942E-03 Markov E=    -398.9378055     t=   523883.9
Qu     128210 E=     -396.7679081524 steps=  649 RMS= 0.54502E-03 Markov E=    -398.9375975     t=   523886.4
Qu     128211 E=     -384.1552144600 steps=  836 RMS= 0.95773E-03 Markov E=    -398.9375975     t=   523889.8
Qu     128212 E=     -399.9789534934 steps=  828 RMS= 0.49794E-03 Markov E=    -398.9375975     t=   523893.4
Qu     128213 E=     -396.5838432114 steps=  571 RMS= 0.92986E-03 Markov E=    -399.9789535     t=   523895.5
Qu     128214 E=     -385.8203397469 steps=  563 RMS= 0.70539E-03 Markov E=    -399.9789535     t=   523897.4
Qu     128215 E=     -399.3092119273 steps=  512 RMS= 0.79505E-03 Markov E=    -399.9789535     t=   523899.2
Qu     128216 E=     -399.9750611592 steps=  502 RMS= 0.91084E-03 Markov E=    -399.3092119     t=   523900.9
Qu     128217 E=     -398.3443419689 steps=  641 RMS= 0.84959E-03 Markov E=    -399.9750612     t=   523903.3
Qu     128218 E=     -386.5058127714 steps=  652 RMS= 0.92223E-03 Markov E=    -399.9750612     t=   523905.7
Qu     128219 E=     -389.3081981766 steps=  660 RMS= 0.67467E-03 Markov E=    -399.9750612     t=   523908.3
Qu     128220 E=     -399.9760127436 steps=  583 RMS= 0.87170E-03 Markov E=    -399.9750612     t=   523910.4
Qu     128221 E=     -398.3443242275 steps=  599 RMS= 0.69054E-03 Markov E=    -399.9760127     t=   523912.6
Qu     128222 E=     -389.4243479990 steps=  691 RMS= 0.96373E-03 Markov E=    -398.3443242     t=   523915.3
Qu     128223 E=     -395.0877143217 steps=  749 RMS= 0.96424E-03 Markov E=    -398.3443242     t=   523918.3
Qu     128224 E=     -385.4929555334 steps=  888 RMS= 0.97776E-03 Markov E=    -398.3443242     t=   523922.1
Qu     128225 E=     -394.5904810726 steps=  863 RMS= 0.99554E-03 Markov E=    -398.3443242     t=   523925.6
Qu     128226 E=     -394.0026562244 steps=  709 RMS= 0.87567E-03 Markov E=    -398.3443242     t=   523928.3
Qu     128227 E=     -394.0027147413 steps=  633 RMS= 0.89649E-03 Markov E=    -394.0026562     t=   523930.6
Qu     128228 E=     -387.1869311269 steps=  877 RMS= 0.62374E-03 Markov E=    -394.0027147     t=   523934.1
Qu     128229 E=     -386.8621945082 steps=  845 RMS= 0.78149E-03 Markov E=    -394.0027147     t=   523937.5
Qu     128230 E=     -394.0027427892 steps=  654 RMS= 0.74773E-03 Markov E=    -394.0027147     t=   523939.9
Qu     128231 E=     -382.0763621051 steps=  619 RMS= 0.89854E-03 Markov E=    -394.0027428     t=   523942.1
Qu     128232 E=     -392.3020604001 steps=  607 RMS= 0.91167E-03 Markov E=    -394.0027428     t=   523944.3
Qu     128233 E=     -392.8859428614 steps=  660 RMS= 0.77164E-03 Markov E=    -392.3020604     t=   523946.7
Qu     128234 E=     -392.8859567372 steps=  562 RMS= 0.68294E-03 Markov E=    -392.8859429     t=   523948.7
Qu     128235 E=     -383.8902224662 steps=  789 RMS= 0.98650E-03 Markov E=    -392.8859567     t=   523951.8
Qu     128236 E=     -392.8859297150 steps=  520 RMS= 0.90022E-03 Markov E=    -392.8859567     t=   523953.5
Qu     128237 E=     -392.8868887175 steps=  665 RMS= 0.87203E-03 Markov E=    -392.8859297     t=   523956.0
Qu     128238 E=     -394.5715494097 steps=  846 RMS= 0.80759E-03 Markov E=    -392.8868887     t=   523959.5
Qu     128239 E=     -395.3366174387 steps=  545 RMS= 0.71258E-03 Markov E=    -394.5715494     t=   523961.4
Qu     128240 E=     -369.7832923508 steps=  874 RMS= 0.85814E-03 Markov E=    -395.3366174     t=   523964.9
Qu     128241 E=     -392.7248762354 steps=  778 RMS= 0.85885E-03 Markov E=    -395.3366174     t=   523968.1
Qu     128242 E=     -395.3366132243 steps=  653 RMS= 0.75623E-03 Markov E=    -395.3366174     t=   523970.5
Qu     128243 E=     -394.9410069722 steps=  494 RMS= 0.85340E-03 Markov E=    -395.3366132     t=   523972.2
WARNING - Quench  128244  did not converge
Qu     128244 E=  1033079.6416203990 steps=10000 RMS=  1.0761     Markov E=    -394.9410070     t=   524024.8
Qu     128245 E=     -387.3368429356 steps=  643 RMS= 0.82236E-03 Markov E=    -394.9410070     t=   524027.2
Qu     128246 E=     -393.9045112214 steps=  627 RMS= 0.90552E-03 Markov E=    -394.9410070     t=   524029.5
Qu     128247 E=     -393.3486080549 steps=  537 RMS= 0.73771E-03 Markov E=    -393.9045112     t=   524031.4
Qu     128248 E=     -394.6594346900 steps=  498 RMS= 0.99787E-03 Markov E=    -393.9045112     t=   524033.0
Qu     128249 E=     -385.3909379252 steps=  947 RMS= 0.81226E-03 Markov E=    -394.6594347     t=   524036.9
Qu     128250 E=     -394.6593691832 steps=  448 RMS= 0.83855E-03 Markov E=    -394.6594347     t=   524038.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     128251 E=     -388.8634178426 steps=  652 RMS= 0.81108E-03 Markov E=    -394.6593692     t=   524040.8
Qu     128252 E=     -394.6617183713 steps=  708 RMS= 0.78820E-03 Markov E=    -394.6593692     t=   524043.4
Qu     128253 E=     -394.6601041402 steps=  771 RMS= 0.81776E-03 Markov E=    -394.6617184     t=   524046.5
Qu     128254 E=     -393.5401053005 steps=  784 RMS= 0.91671E-03 Markov E=    -394.6601041     t=   524049.5
Qu     128255 E=     -391.6758646226 steps=  676 RMS= 0.74122E-03 Markov E=    -394.6601041     t=   524052.1
Qu     128256 E=     -394.1880260485 steps=  619 RMS= 0.93087E-03 Markov E=    -394.6601041     t=   524054.3
Qu     128257 E=     -389.9888633380 steps=  711 RMS= 0.98728E-03 Markov E=    -394.6601041     t=   524057.0
Qu     128258 E=     -394.2556424154 steps=  607 RMS= 0.89396E-03 Markov E=    -394.6601041     t=   524059.3
Qu     128259 E=     -394.2556962506 steps=  532 RMS= 0.81889E-03 Markov E=    -394.2556424     t=   524061.1
Qu     128260 E=     -379.2783319326 steps=  717 RMS= 0.89203E-03 Markov E=    -394.2556963     t=   524063.8
Qu     128261 E=     -384.8247557061 steps=  722 RMS= 0.70362E-03 Markov E=    -394.2556963     t=   524066.6
Qu     128262 E=     -394.2556564110 steps=  820 RMS= 0.64505E-03 Markov E=    -394.2556963     t=   524070.0
Qu     128263 E=     -394.6593696667 steps=  750 RMS= 0.92110E-03 Markov E=    -394.2556564     t=   524073.0
Qu     128264 E=     -385.9064801255 steps=  930 RMS= 0.76898E-03 Markov E=    -394.6593697     t=   524076.7
Qu     128265 E=     -394.6592882160 steps=  609 RMS= 0.97903E-03 Markov E=    -394.6593697     t=   524079.0
Qu     128266 E=     -394.6292834474 steps=  669 RMS= 0.79628E-03 Markov E=    -394.6592882     t=   524081.5
Qu     128267 E=     -378.0534713845 steps=  705 RMS= 0.74241E-03 Markov E=    -394.6292834     t=   524084.2
Qu     128268 E=     -386.5663146855 steps=  511 RMS= 0.75642E-03 Markov E=    -394.6292834     t=   524085.9
Qu     128269 E=     -394.2556928459 steps=  787 RMS= 0.77923E-03 Markov E=    -394.6292834     t=   524089.0
Qu     128270 E=     -394.6593461929 steps=  577 RMS= 0.99911E-03 Markov E=    -394.6292834     t=   524091.1
Qu     128271 E=     -394.6593557939 steps=  661 RMS= 0.83910E-03 Markov E=    -394.6593462     t=   524093.5
Qu     128272 E=     -389.8931501867 steps=  834 RMS= 0.81943E-03 Markov E=    -394.6593558     t=   524097.0
WARNING - Quench  128273  did not converge
Qu     128273 E=  1019784.6999820440 steps=10000 RMS= 0.84509E-01 Markov E=    -394.6593558     t=   524151.7
Qu     128274 E=     -393.5371699612 steps=  660 RMS= 0.94140E-03 Markov E=    -394.6593558     t=   524154.2
Qu     128275 E=     -394.7469805752 steps=  678 RMS= 0.69925E-03 Markov E=    -393.5371700     t=   524156.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128276  did not converge
Qu     128276 E=     -388.4535243433 steps=  984 RMS= 0.69299E-01 Markov E=    -394.7469806     t=   524161.2
Qu     128277 E=     -392.0375688429 steps=  955 RMS= 0.68919E-03 Markov E=    -394.7469806     t=   524165.2
Qu     128278 E=     -394.7482710531 steps=  647 RMS= 0.94498E-03 Markov E=    -392.0375688     t=   524167.7
Qu     128279 E=     -387.9933332158 steps=  775 RMS= 0.66086E-03 Markov E=    -394.7482711     t=   524170.6
Qu     128280 E=     -392.5575400098 steps=  829 RMS= 0.87941E-03 Markov E=    -394.7482711     t=   524174.0
Qu     128281 E=     -394.7469636134 steps=  500 RMS= 0.99134E-03 Markov E=    -394.7482711     t=   524175.7
Qu     128282 E=     -393.4255856817 steps=  800 RMS= 0.86548E-03 Markov E=    -394.7469636     t=   524178.9
WARNING - Quench  128283  did not converge
Qu     128283 E=   974555.0082270895 steps=10000 RMS= 0.89087     Markov E=    -394.7469636     t=   524234.0
Qu     128284 E=     -391.4098754118 steps=  464 RMS= 0.88599E-03 Markov E=    -394.7469636     t=   524235.5
Qu     128285 E=     -392.1605015330 steps= 1293 RMS= 0.95815E-03 Markov E=    -394.7469636     t=   524241.2
Qu     128286 E=     -390.9217966221 steps=  738 RMS= 0.76951E-03 Markov E=    -394.7469636     t=   524244.1
Qu     128287 E=     3280.0255245029 steps=  710 RMS= 0.99605E-03 Markov E=    -394.7469636     t=   524246.9
WARNING - Quench  128288  did not converge
Qu     128288 E=   971690.8458300068 steps=10000 RMS=  1.7982     Markov E=    -394.7469636     t=   524301.3
Qu     128289 E=     -382.7461679616 steps=  568 RMS= 0.96643E-03 Markov E=    -394.7469636     t=   524303.2
Qu     128290 E=     -396.0381354306 steps=  816 RMS= 0.96273E-03 Markov E=    -394.7469636     t=   524306.6
Qu     128291 E=     -396.0380956179 steps=  480 RMS= 0.92101E-03 Markov E=    -396.0381354     t=   524308.2
Qu     128292 E=     -394.7468556266 steps=  666 RMS= 0.85250E-03 Markov E=    -396.0380956     t=   524310.8
Qu     128293 E=     -389.2744311534 steps=  848 RMS= 0.71470E-03 Markov E=    -394.7468556     t=   524314.2
Qu     128294 E=     -388.1846702366 steps=  488 RMS= 0.98194E-03 Markov E=    -394.7468556     t=   524315.8
Qu     128295 E=     -394.7467507686 steps=  701 RMS= 0.93608E-03 Markov E=    -394.7468556     t=   524318.5
Qu     128296 E=     -390.5904088294 steps=  562 RMS= 0.94411E-03 Markov E=    -394.7467508     t=   524320.5
Qu     128297 E=     -389.3540587049 steps=  589 RMS= 0.92430E-03 Markov E=    -394.7467508     t=   524322.7
Qu     128298 E=     -394.7467972646 steps=  545 RMS= 0.68148E-03 Markov E=    -394.7467508     t=   524324.6
Qu     128299 E=     -394.7468059219 steps=  470 RMS= 0.91833E-03 Markov E=    -394.7467973     t=   524326.1
Qu     128300 E=     -393.0037757679 steps=  916 RMS= 0.70833E-03 Markov E=    -394.7468059     t=   524329.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     128301 E=     -386.9575185877 steps=  868 RMS= 0.87648E-03 Markov E=    -393.0037758     t=   524333.5
Qu     128302 E=     -393.6905205597 steps=  624 RMS= 0.95893E-03 Markov E=    -393.0037758     t=   524335.8
Qu     128303 E=     -395.5153571010 steps=  578 RMS= 0.81210E-03 Markov E=    -393.6905206     t=   524337.9
Qu     128304 E=     -395.5152158852 steps=  336 RMS= 0.95006E-03 Markov E=    -395.5153571     t=   524338.7
Qu     128305 E=     -394.6704195947 steps=  539 RMS= 0.95763E-03 Markov E=    -395.5152159     t=   524340.6
Qu     128306 E=     -392.3278705394 steps=  615 RMS= 0.85166E-03 Markov E=    -395.5152159     t=   524342.9
Qu     128307 E=     2992.1141739297 steps=  789 RMS= 0.99413E-03 Markov E=    -395.5152159     t=   524346.1
Qu     128308 E=     -391.5322724298 steps=  733 RMS= 0.81809E-03 Markov E=    -395.5152159     t=   524349.0
Qu     128309 E=     -393.7824843918 steps=  919 RMS= 0.88865E-03 Markov E=    -395.5152159     t=   524352.7
Qu     128310 E=     -391.8318649258 steps=  586 RMS= 0.99562E-03 Markov E=    -395.5152159     t=   524354.9
WARNING - Quench  128311  did not converge
Qu     128311 E=   404334.2433067885 steps=10000 RMS=  2.0468     Markov E=    -395.5152159     t=   524410.0
Qu     128312 E=     -395.4492169716 steps=  659 RMS= 0.56586E-03 Markov E=    -395.5152159     t=   524412.5
Qu     128313 E=     -378.9910948209 steps=  752 RMS= 0.57301E-03 Markov E=    -395.4492170     t=   524415.6
Qu     128314 E=     -387.9886170683 steps=  611 RMS= 0.89554E-03 Markov E=    -395.4492170     t=   524418.0
Qu     128315 E=     -394.2154460233 steps=  710 RMS= 0.99947E-03 Markov E=    -395.4492170     t=   524420.8
Qu     128316 E=     -394.8524412204 steps=  805 RMS= 0.69322E-03 Markov E=    -395.4492170     t=   524424.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128317  did not converge
Qu     128317 E=     -394.4369207330 steps=  975 RMS= 0.50360E+08 Markov E=    -394.8524412     t=   524428.3
Qu     128318 E=     2979.0367209594 steps=  538 RMS= 0.97961E-03 Markov E=    -394.4369207     t=   524430.2
Qu     128319 E=     -380.1079887775 steps=  717 RMS= 0.77152E-03 Markov E=    -394.4369207     t=   524433.1
Qu     128320 E=     -381.1797537766 steps=  861 RMS= 0.54361E-03 Markov E=    -394.4369207     t=   524436.9
Qu     128321 E=     -388.4177256016 steps=  523 RMS= 0.94441E-03 Markov E=    -394.4369207     t=   524438.7
Qu     128322 E=     -391.2020538103 steps=  854 RMS= 0.83866E-03 Markov E=    -394.4369207     t=   524442.3
Qu     128323 E=     -386.3382648561 steps=  766 RMS= 0.84428E-03 Markov E=    -394.4369207     t=   524445.4
Qu     128324 E=     -388.1600543206 steps=  490 RMS= 0.95564E-03 Markov E=    -394.4369207     t=   524447.0
Qu     128325 E=     -382.4637860802 steps=  708 RMS= 0.97207E-03 Markov E=    -394.4369207     t=   524449.6
Qu     128326 E=     -396.5722488511 steps=  743 RMS= 0.72588E-03 Markov E=    -394.4369207     t=   524452.6
Qu     128327 E=     -393.8625951439 steps=  370 RMS= 0.90736E-03 Markov E=    -396.5722489     t=   524453.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128328  did not converge
Qu     128328 E=  1821964.7467766070 steps= 9733 RMS= 0.12899E-01 Markov E=    -393.8625951     t=   524509.2
Qu     128329 E=     -395.7034637503 steps=  722 RMS= 0.83485E-03 Markov E=    -393.8625951     t=   524512.1
Qu     128330 E=     -390.2243724329 steps=  731 RMS= 0.99703E-03 Markov E=    -395.7034638     t=   524515.0
Qu     128331 E=     -395.2179872160 steps=  578 RMS= 0.90073E-03 Markov E=    -395.7034638     t=   524517.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128332  did not converge
Qu     128332 E=     -382.2317128417 steps=  992 RMS=  258.07     Markov E=    -395.7034638     t=   524521.5
Qu     128333 E=     -383.4638834119 steps=  680 RMS= 0.99558E-03 Markov E=    -395.7034638     t=   524524.2
Qu     128334 E=     -390.5094149358 steps=  981 RMS= 0.99722E-03 Markov E=    -395.7034638     t=   524528.5
Qu     128335 E=     3326.6761148301 steps=  885 RMS= 0.98199E-03 Markov E=    -395.7034638     t=   524532.3
Qu     128336 E=     -391.5991765750 steps=  840 RMS= 0.99660E-03 Markov E=    -395.7034638     t=   524535.8
Qu     128337 E=     -392.5724113411 steps=  829 RMS= 0.86663E-03 Markov E=    -395.7034638     t=   524539.3
Qu     128338 E=     -385.3609556661 steps=  874 RMS= 0.75954E-03 Markov E=    -395.7034638     t=   524543.0
Qu     128339 E=     -374.3831812655 steps=  809 RMS= 0.97110E-03 Markov E=    -395.7034638     t=   524546.4
Qu     128340 E=     -395.7038485532 steps=  533 RMS= 0.96931E-03 Markov E=    -395.7034638     t=   524548.3
Qu     128341 E=     -393.9766365030 steps=  696 RMS= 0.91275E-03 Markov E=    -395.7038486     t=   524551.1
Qu     128342 E=     -387.2204983844 steps=  537 RMS= 0.79939E-03 Markov E=    -395.7038486     t=   524553.0
Qu     128343 E=     -390.5967195493 steps=  952 RMS= 0.93818E-03 Markov E=    -395.7038486     t=   524557.1
Qu     128344 E=     -377.5845616257 steps=  646 RMS= 0.87328E-03 Markov E=    -395.7038486     t=   524559.7
Qu     128345 E=     -381.5509889444 steps=  472 RMS= 0.92667E-03 Markov E=    -395.7038486     t=   524561.2
Qu     128346 E=     -395.3644535313 steps= 1119 RMS= 0.89024E-03 Markov E=    -395.7038486     t=   524566.4
Qu     128347 E=     -390.8643556373 steps=  788 RMS= 0.86463E-03 Markov E=    -395.7038486     t=   524569.7
Qu     128348 E=     -390.6510929391 steps=  484 RMS= 0.82194E-03 Markov E=    -395.7038486     t=   524571.3
Qu     128349 E=     -386.9921390570 steps=  643 RMS= 0.87938E-03 Markov E=    -395.7038486     t=   524573.8
Qu     128350 E=     -395.7039206567 steps=  481 RMS= 0.92969E-03 Markov E=    -395.7038486     t=   524575.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     128351 E=     -384.4057887104 steps=  458 RMS= 0.94853E-03 Markov E=    -395.7039207     t=   524576.9
Qu     128352 E=     -394.1352772474 steps=  751 RMS= 0.90829E-03 Markov E=    -395.7039207     t=   524580.0
Qu     128353 E=     -385.0267453788 steps=  474 RMS= 0.97276E-03 Markov E=    -395.7039207     t=   524581.6
WARNING - Quench  128354  did not converge
Qu     128354 E=   919917.3879381720 steps=10000 RMS= 0.11499     Markov E=    -395.7039207     t=   524637.8
Qu     128355 E=     -397.9213838134 steps=  441 RMS= 0.80683E-03 Markov E=    -395.7039207     t=   524639.2
Qu     128356 E=     -398.6807617218 steps=  547 RMS= 0.85370E-03 Markov E=    -397.9213838     t=   524641.2
Qu     128357 E=     -384.6487842384 steps=  829 RMS= 0.62973E-03 Markov E=    -398.6807617     t=   524644.7
Qu     128358 E=     2093.6539691760 steps=  571 RMS= 0.88088E-03 Markov E=    -398.6807617     t=   524646.8
Qu     128359 E=     -375.9425977615 steps=  741 RMS= 0.98109E-03 Markov E=    -398.6807617     t=   524649.7
Qu     128360 E=     -386.0340504610 steps=  786 RMS= 0.86332E-03 Markov E=    -398.6807617     t=   524653.0
Qu     128361 E=     -385.1273240783 steps=  678 RMS= 0.98451E-03 Markov E=    -398.6807617     t=   524655.7
Qu     128362 E=     -375.6994889238 steps=  567 RMS= 0.97975E-03 Markov E=    -398.6807617     t=   524657.7
Qu     128363 E=     -381.7574160107 steps= 1036 RMS= 0.94248E-03 Markov E=    -398.6807617     t=   524662.0
Qu     128364 E=     -385.4218515705 steps=  818 RMS= 0.94775E-03 Markov E=    -398.6807617     t=   524665.5
Qu     128365 E=     -394.3232578509 steps=  802 RMS= 0.93486E-03 Markov E=    -398.6807617     t=   524668.9
Qu     128366 E=     -376.4378271381 steps=  720 RMS= 0.94747E-03 Markov E=    -398.6807617     t=   524671.5
Qu     128367 E=     -380.3097767637 steps=  692 RMS= 0.98459E-03 Markov E=    -398.6807617     t=   524674.2
Qu     128368 E=     -388.6141826165 steps=  447 RMS= 0.97746E-03 Markov E=    -398.6807617     t=   524675.6
Qu     128369 E=     -396.8740545069 steps= 1298 RMS= 0.78396E-03 Markov E=    -398.6807617     t=   524681.4
Qu     128370 E=     -397.7056357826 steps=  507 RMS= 0.89575E-03 Markov E=    -398.6807617     t=   524683.1
Qu     128371 E=     -394.1915693289 steps=  567 RMS= 0.95256E-03 Markov E=    -397.7056358     t=   524685.0
Qu     128372 E=     -382.5879812801 steps= 1149 RMS= 0.90320E-03 Markov E=    -397.7056358     t=   524690.1
Qu     128373 E=     -396.9586944407 steps=  749 RMS= 0.88556E-03 Markov E=    -397.7056358     t=   524693.1
Qu     128374 E=     -388.9913196000 steps=  867 RMS= 0.90447E-03 Markov E=    -397.7056358     t=   524696.9
Qu     128375 E=     -397.2405473960 steps=  694 RMS= 0.58566E-03 Markov E=    -397.7056358     t=   524699.6
WARNING - Quench  128376  did not converge
Qu     128376 E=  1820099.8713116160 steps=10000 RMS= 0.85157     Markov E=    -397.2405474     t=   524755.4
Qu     128377 E=     -384.9166060635 steps=  769 RMS= 0.98752E-03 Markov E=    -397.2405474     t=   524758.5
WARNING - Quench  128378  did not converge
Qu     128378 E=  1028299.9657796890 steps=10000 RMS=  2.5988     Markov E=    -397.2405474     t=   524813.5
Qu     128379 E=     -388.9987838747 steps=  675 RMS= 0.94601E-03 Markov E=    -397.2405474     t=   524816.1
Qu     128380 E=     -397.2254456792 steps=  740 RMS= 0.88706E-03 Markov E=    -397.2405474     t=   524819.1
Qu     128381 E=     -397.2400775026 steps=  708 RMS= 0.98690E-03 Markov E=    -397.2254457     t=   524821.9
Qu     128382 E=     -397.5541208730 steps=  607 RMS= 0.97302E-03 Markov E=    -397.2400775     t=   524824.2
Qu     128383 E=     -392.8550639904 steps=  418 RMS= 0.93972E-03 Markov E=    -397.5541209     t=   524825.4
Qu     128384 E=     -391.8925973039 steps=  637 RMS= 0.87320E-03 Markov E=    -397.5541209     t=   524827.9
Qu     128385 E=     -385.1953092594 steps=  769 RMS= 0.78124E-03 Markov E=    -397.5541209     t=   524830.9
Qu     128386 E=     -398.1342308732 steps=  496 RMS= 0.89882E-03 Markov E=    -397.5541209     t=   524832.6
Qu     128387 E=     -388.8251690307 steps=  750 RMS= 0.96679E-03 Markov E=    -398.1342309     t=   524835.4
Qu     128388 E=     -393.5143427852 steps=  675 RMS= 0.59389E-03 Markov E=    -398.1342309     t=   524838.0
Qu     128389 E=     -397.8267352229 steps=  475 RMS= 0.92794E-03 Markov E=    -398.1342309     t=   524839.5
Qu     128390 E=     -398.1343030226 steps=  644 RMS= 0.95608E-03 Markov E=    -397.8267352     t=   524841.9
Qu     128391 E=     -398.1342834709 steps=  391 RMS= 0.89594E-03 Markov E=    -398.1343030     t=   524843.0
Qu     128392 E=     -387.7470470431 steps=  692 RMS= 0.91360E-03 Markov E=    -398.1342835     t=   524845.8
Qu     128393 E=     -395.7685330819 steps=  763 RMS= 0.73834E-03 Markov E=    -398.1342835     t=   524848.9
Qu     128394 E=     -386.2947003176 steps=  750 RMS= 0.79710E-03 Markov E=    -395.7685331     t=   524851.9
Qu     128395 E=     -391.5820138708 steps=  386 RMS= 0.85632E-03 Markov E=    -395.7685331     t=   524853.0
Qu     128396 E=     -389.4502293450 steps=  742 RMS= 0.60628E-03 Markov E=    -395.7685331     t=   524856.1
Qu     128397 E=     -388.3981590875 steps=  732 RMS= 0.98361E-03 Markov E=    -395.7685331     t=   524859.2
WARNING - Quench  128398  did not converge
Qu     128398 E=  1004203.2336357150 steps=10000 RMS=  3.9792     Markov E=    -395.7685331     t=   524914.4
Qu     128399 E=     -396.8478569877 steps=  578 RMS= 0.90330E-03 Markov E=    -395.7685331     t=   524916.5
Qu     128400 E=     -391.5819503348 steps=  382 RMS= 0.91685E-03 Markov E=    -396.8478570     t=   524917.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     128401 E=     -396.5526323648 steps=  712 RMS= 0.97837E-03 Markov E=    -396.8478570     t=   524920.3
Qu     128402 E=     -394.4597434536 steps=  606 RMS= 0.85995E-03 Markov E=    -396.5526324     t=   524922.6
Qu     128403 E=     -391.3806203982 steps=  713 RMS= 0.93269E-03 Markov E=    -394.4597435     t=   524925.3
Qu     128404 E=     -391.4470748379 steps=  453 RMS= 0.94674E-03 Markov E=    -391.3806204     t=   524926.7
Qu     128405 E=     -377.3020125513 steps= 1160 RMS= 0.62775E-03 Markov E=    -391.4470748     t=   524931.6
Qu     128406 E=     -386.2501949108 steps=  810 RMS= 0.93007E-03 Markov E=    -391.4470748     t=   524934.9
Qu     128407 E=     -396.9123485205 steps=  714 RMS= 0.80535E-03 Markov E=    -391.4470748     t=   524937.7
Qu     128408 E=     -392.0579804688 steps=  664 RMS= 0.84607E-03 Markov E=    -396.9123485     t=   524940.3
Qu     128409 E=     -385.8587263637 steps=  606 RMS= 0.96340E-03 Markov E=    -396.9123485     t=   524942.5
Qu     128410 E=     -361.1779185746 steps=  690 RMS= 0.90159E-03 Markov E=    -396.9123485     t=   524945.2
Qu     128411 E=     -397.0351862452 steps=  473 RMS= 0.79285E-03 Markov E=    -396.9123485     t=   524946.7
Qu     128412 E=     -390.0913870108 steps=  935 RMS= 0.78859E-03 Markov E=    -397.0351862     t=   524950.7
Qu     128413 E=     -392.1438123153 steps=  639 RMS= 0.90108E-03 Markov E=    -397.0351862     t=   524953.1
Qu     128414 E=     -397.0352690882 steps=  479 RMS= 0.75305E-03 Markov E=    -397.0351862     t=   524954.6
Qu     128415 E=     -394.5290072305 steps=  945 RMS= 0.70083E-03 Markov E=    -397.0352691     t=   524958.4
Qu     128416 E=   413770.9800130087 steps= 9398 RMS= 0.93675E-03 Markov E=    -397.0352691     t=   525010.6
Qu     128417 E=     -396.9124369253 steps=  825 RMS= 0.64865E-03 Markov E=    -397.0352691     t=   525014.0
Qu     128418 E=     -392.4629669296 steps=  517 RMS= 0.83920E-03 Markov E=    -396.9124369     t=   525015.8
Qu     128419 E=     -395.9441610533 steps=  462 RMS= 0.99027E-03 Markov E=    -396.9124369     t=   525017.3
Qu     128420 E=     -389.8788103975 steps= 1279 RMS= 0.93913E-03 Markov E=    -395.9441611     t=   525023.1
Qu     128421 E=     -393.1839882490 steps=  716 RMS= 0.76938E-03 Markov E=    -395.9441611     t=   525025.9
Qu     128422 E=     -391.9788847370 steps=  824 RMS= 0.87133E-03 Markov E=    -395.9441611     t=   525029.4
Qu     128423 E=     -388.3556308846 steps=  754 RMS= 0.95400E-03 Markov E=    -391.9788847     t=   525032.4
Qu     128424 E=     -391.9307464733 steps=  611 RMS= 0.76405E-03 Markov E=    -391.9788847     t=   525034.7
Qu     128425 E=     -394.5083483518 steps=  910 RMS= 0.97873E-03 Markov E=    -391.9307465     t=   525038.6
Qu     128426 E=     -391.8459455152 steps=  480 RMS= 0.70235E-03 Markov E=    -394.5083484     t=   525040.1
Qu     128427 E=     -379.9228753305 steps=  539 RMS= 0.95823E-03 Markov E=    -394.5083484     t=   525042.0
Qu     128428 E=     -391.0063775311 steps=  660 RMS= 0.86887E-03 Markov E=    -394.5083484     t=   525044.5
Qu     128429 E=     -395.9118764200 steps=  556 RMS= 0.83077E-03 Markov E=    -394.5083484     t=   525046.4
Qu     128430 E=     -392.9973141154 steps=  650 RMS= 0.81555E-03 Markov E=    -395.9118764     t=   525048.9
Qu     128431 E=     -390.2901666007 steps=  866 RMS= 0.83480E-03 Markov E=    -395.9118764     t=   525052.6
Qu     128432 E=     -383.6250415927 steps=  706 RMS= 0.80006E-03 Markov E=    -395.9118764     t=   525055.4
Qu     128433 E=     -387.8653398222 steps=  777 RMS= 0.97453E-03 Markov E=    -395.9118764     t=   525058.5
Qu     128434 E=     -396.6613715552 steps=  461 RMS= 0.81533E-03 Markov E=    -395.9118764     t=   525059.9
Qu     128435 E=     -395.1121978719 steps=  469 RMS= 0.99935E-03 Markov E=    -396.6613716     t=   525061.4
Qu     128436 E=     -387.0356865234 steps= 1157 RMS= 0.66800E-03 Markov E=    -395.1121979     t=   525066.4
Qu     128437 E=     -385.4622686315 steps=  890 RMS= 0.96661E-03 Markov E=    -395.1121979     t=   525070.1
Qu     128438 E=     -395.9718726082 steps=  663 RMS= 0.99301E-03 Markov E=    -395.1121979     t=   525072.7
Qu     128439 E=     -381.1542718947 steps=  611 RMS= 0.89073E-03 Markov E=    -395.9718726     t=   525074.8
Qu     128440 E=     3262.9021095424 steps=  564 RMS= 0.92225E-03 Markov E=    -395.9718726     t=   525076.8
Qu     128441 E=     -386.3347695227 steps=  830 RMS= 0.92426E-03 Markov E=    -395.9718726     t=   525080.0
Qu     128442 E=     -395.9757987796 steps=  596 RMS= 0.96539E-03 Markov E=    -395.9718726     t=   525082.2
Qu     128443 E=     -394.8802731400 steps=  677 RMS= 0.69237E-03 Markov E=    -395.9757988     t=   525084.7
Qu     128444 E=     -395.3632256265 steps=  466 RMS= 0.97238E-03 Markov E=    -395.9757988     t=   525086.2
Qu     128445 E=     -389.4355946444 steps=  648 RMS= 0.84406E-03 Markov E=    -395.3632256     t=   525088.6
WARNING - Quench  128446  did not converge
Qu     128446 E=  1006106.9893735860 steps=10000 RMS=  6.7227     Markov E=    -395.3632256     t=   525144.6
Qu     128447 E=     -387.9630617896 steps=  618 RMS= 0.91022E-03 Markov E=    -395.3632256     t=   525146.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128448  did not converge
Qu     128448 E=   407378.3835920931 steps= 8678 RMS= 0.11523E-01 Markov E=    -395.3632256     t=   525194.8
Qu     128449 E=     -390.9162213862 steps=  478 RMS= 0.86227E-03 Markov E=    -395.3632256     t=   525196.4
Qu     128450 E=     -395.5681381065 steps=  486 RMS= 0.95408E-03 Markov E=    -395.3632256     t=   525197.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128451  did not converge
Qu     128451 E=  1064468.4881478230 steps= 5562 RMS= 0.23389E-01 Markov E=    -395.5681381     t=   525228.5
Qu     128452 E=     -386.3294123095 steps=  587 RMS= 0.98963E-03 Markov E=    -395.5681381     t=   525230.5
Qu     128453 E=     -396.2277391390 steps=  555 RMS= 0.89172E-03 Markov E=    -395.5681381     t=   525232.5
Qu     128454 E=     -391.1020238788 steps=  582 RMS= 0.73539E-03 Markov E=    -396.2277391     t=   525234.6
Qu     128455 E=     -384.7186915666 steps=  472 RMS= 0.84745E-03 Markov E=    -396.2277391     t=   525236.1
Qu     128456 E=     3319.9408090227 steps=  793 RMS= 0.94738E-03 Markov E=    -396.2277391     t=   525239.5
Qu     128457 E=     -389.5589529870 steps=  528 RMS= 0.97986E-03 Markov E=    -396.2277391     t=   525241.3
Qu     128458 E=     -391.5444496316 steps=  701 RMS= 0.97019E-03 Markov E=    -396.2277391     t=   525244.1
Qu     128459 E=     -385.7661837411 steps=  617 RMS= 0.72850E-03 Markov E=    -396.2277391     t=   525246.3
Qu     128460 E=     -390.7558979533 steps=  660 RMS= 0.88203E-03 Markov E=    -396.2277391     t=   525248.9
Qu     128461 E=     -395.2305848233 steps=  716 RMS= 0.84315E-03 Markov E=    -396.2277391     t=   525251.6
Qu     128462 E=     -375.0813390737 steps=  871 RMS= 0.91917E-03 Markov E=    -395.2305848     t=   525255.4
Qu     128463 E=     -391.3460628938 steps=  715 RMS= 0.93541E-03 Markov E=    -395.2305848     t=   525258.3
Qu     128464 E=     -388.6194317179 steps=  904 RMS= 0.93704E-03 Markov E=    -395.2305848     t=   525262.2
Qu     128465 E=     -395.3632245282 steps=  472 RMS= 0.91324E-03 Markov E=    -395.2305848     t=   525263.7
Qu     128466 E=     -395.3632268944 steps=  555 RMS= 0.97979E-03 Markov E=    -395.3632245     t=   525265.7
Qu     128467 E=     -395.9872837541 steps=  608 RMS= 0.97897E-03 Markov E=    -395.3632269     t=   525268.0
Qu     128468 E=     -396.2849489765 steps=  460 RMS= 0.85259E-03 Markov E=    -395.9872838     t=   525269.4
Qu     128469 E=     -391.9664592750 steps=  551 RMS= 0.95509E-03 Markov E=    -396.2849490     t=   525271.4
Qu     128470 E=     -395.3631036460 steps=  798 RMS= 0.88516E-03 Markov E=    -396.2849490     t=   525274.7
Qu     128471 E=     -395.3634442213 steps=  649 RMS= 0.98233E-03 Markov E=    -395.3631036     t=   525277.2
Qu     128472 E=     -386.8354190741 steps=  685 RMS= 0.99180E-03 Markov E=    -395.3634442     t=   525279.9
Qu     128473 E=     -390.4944471227 steps=  738 RMS= 0.70677E-03 Markov E=    -395.3634442     t=   525282.9
Qu     128474 E=     -393.5903198018 steps=  742 RMS= 0.98045E-03 Markov E=    -395.3634442     t=   525285.9
WARNING - Quench  128475  did not converge
Qu     128475 E=   968266.7493116932 steps=10000 RMS=  2.9853     Markov E=    -395.3634442     t=   525337.9
Qu     128476 E=     -386.2904993489 steps=  899 RMS= 0.94306E-03 Markov E=    -395.3634442     t=   525341.7
WARNING - Quench  128477  did not converge
Qu     128477 E=   968262.6142776163 steps=10000 RMS= 0.75585E-01 Markov E=    -395.3634442     t=   525397.2
Qu     128478 E=     -390.7233768129 steps=  632 RMS= 0.79408E-03 Markov E=    -395.3634442     t=   525399.7
Qu     128479 E=     -390.4143186258 steps=  915 RMS= 0.98460E-03 Markov E=    -395.3634442     t=   525403.5
Qu     128480 E=     -395.3632540779 steps=  467 RMS= 0.83955E-03 Markov E=    -395.3634442     t=   525404.9
Qu     128481 E=     -392.7152221963 steps=  545 RMS= 0.85068E-03 Markov E=    -395.3632541     t=   525406.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128482  did not converge
Qu     128482 E=   419325.8675725932 steps= 7226 RMS= 0.42776E-02 Markov E=    -395.3632541     t=   525445.7
Qu     128483 E=     -391.2867910242 steps=  433 RMS= 0.89305E-03 Markov E=    -395.3632541     t=   525447.0
Qu     128484 E=     -395.3632225416 steps=  865 RMS= 0.95164E-03 Markov E=    -395.3632541     t=   525450.6
Qu     128485 E=     -388.1561739547 steps=  535 RMS= 0.94851E-03 Markov E=    -395.3632225     t=   525452.4
Qu     128486 E=     -393.9511728841 steps=  587 RMS= 0.87871E-03 Markov E=    -395.3632225     t=   525454.5
Qu     128487 E=     -394.3493995520 steps=  752 RMS= 0.93793E-03 Markov E=    -395.3632225     t=   525457.4
Qu     128488 E=     -390.3595291244 steps=  576 RMS= 0.98304E-03 Markov E=    -394.3493996     t=   525459.5
Qu     128489 E=     -395.3632332219 steps=  457 RMS= 0.95574E-03 Markov E=    -394.3493996     t=   525460.9
Qu     128490 E=     -390.0683562153 steps=  505 RMS= 0.94376E-03 Markov E=    -395.3632332     t=   525462.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128491  did not converge
Qu     128491 E=     -394.1382811619 steps=  997 RMS=  425.67     Markov E=    -395.3632332     t=   525466.9
Qu     128492 E=     -394.0016120851 steps=  756 RMS= 0.78567E-03 Markov E=    -394.1382812     t=   525470.0
Qu     128493 E=     -387.4528704914 steps=  934 RMS= 0.97776E-03 Markov E=    -394.0016121     t=   525473.9
Qu     128494 E=     -385.2330803064 steps=  614 RMS= 0.72882E-03 Markov E=    -394.0016121     t=   525476.2
Qu     128495 E=     -384.7044086148 steps=  787 RMS= 0.83408E-03 Markov E=    -394.0016121     t=   525479.4
Qu     128496 E=     -391.8703125361 steps=  604 RMS= 0.70425E-03 Markov E=    -394.0016121     t=   525481.6
Qu     128497 E=     -396.1946085057 steps=  754 RMS= 0.92971E-03 Markov E=    -391.8703125     t=   525484.5
Qu     128498 E=     -394.4120313249 steps=  928 RMS= 0.98275E-03 Markov E=    -396.1946085     t=   525488.3
Qu     128499 E=     -391.3819790921 steps=  742 RMS= 0.98209E-03 Markov E=    -396.1946085     t=   525491.3
Qu     128500 E=     -394.7298473499 steps=  465 RMS= 0.84124E-03 Markov E=    -396.1946085     t=   525492.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     128501 E=     -393.3494099577 steps=  684 RMS= 0.81922E-03 Markov E=    -396.1946085     t=   525495.4
Qu     128502 E=     -393.0974137080 steps=  744 RMS= 0.91990E-03 Markov E=    -396.1946085     t=   525498.3
Qu     128503 E=     -391.4876274345 steps=  445 RMS= 0.79990E-03 Markov E=    -396.1946085     t=   525499.6
Qu     128504 E=     -397.9980707033 steps=  500 RMS= 0.96885E-03 Markov E=    -396.1946085     t=   525501.3
Qu     128505 E=     -397.7209001231 steps=  699 RMS= 0.76859E-03 Markov E=    -397.9980707     t=   525503.9
Qu     128506 E=     -373.7665395018 steps=  728 RMS= 0.91792E-03 Markov E=    -397.7209001     t=   525506.8
Qu     128507 E=     -392.1086306499 steps=  749 RMS= 0.64572E-03 Markov E=    -397.7209001     t=   525509.7
WARNING - Quench  128508  did not converge
Qu     128508 E=   943426.8629172742 steps=10000 RMS= 0.67650     Markov E=    -397.7209001     t=   525564.7
Qu     128509 E=     -395.5840403540 steps=  546 RMS= 0.74606E-03 Markov E=    -397.7209001     t=   525566.6
Qu     128510 E=     -378.9753584497 steps=  656 RMS= 0.85954E-03 Markov E=    -395.5840404     t=   525569.1
Qu     128511 E=     -375.0219377947 steps=  947 RMS= 0.97274E-03 Markov E=    -395.5840404     t=   525572.9
Qu     128512 E=     -397.6554707017 steps=  499 RMS= 0.93365E-03 Markov E=    -395.5840404     t=   525574.5
Qu     128513 E=     -394.0015442106 steps=  504 RMS= 0.85609E-03 Markov E=    -397.6554707     t=   525576.2
Qu     128514 E=     -394.0013729227 steps=  431 RMS= 0.88802E-03 Markov E=    -394.0015442     t=   525577.5
Qu     128515 E=     -397.6559970522 steps=  729 RMS= 0.77601E-03 Markov E=    -394.0013729     t=   525580.4
Qu     128516 E=     -396.5666526526 steps=  612 RMS= 0.89393E-03 Markov E=    -397.6559971     t=   525582.7
Qu     128517 E=     -395.6794067500 steps=  600 RMS= 0.91226E-03 Markov E=    -397.6559971     t=   525584.9
Qu     128518 E=     -397.5801241093 steps=  587 RMS= 0.80601E-03 Markov E=    -397.6559971     t=   525587.0
Qu     128519 E=     -390.9076246006 steps=  849 RMS= 0.74687E-03 Markov E=    -397.5801241     t=   525590.4
Qu     128520 E=     -381.1827433796 steps= 1035 RMS= 0.68489E-03 Markov E=    -397.5801241     t=   525594.6
Qu     128521 E=     -382.1805053522 steps=  507 RMS= 0.76393E-03 Markov E=    -397.5801241     t=   525596.4
Qu     128522 E=     -396.1945144452 steps=  512 RMS= 0.99914E-03 Markov E=    -397.5801241     t=   525598.0
Qu     128523 E=     3273.1594591412 steps=  753 RMS= 0.93592E-03 Markov E=    -397.5801241     t=   525601.2
Qu     128524 E=     -392.6951690238 steps=  453 RMS= 0.98785E-03 Markov E=    -397.5801241     t=   525602.6
Qu     128525 E=     -389.0113136536 steps=  482 RMS= 0.76591E-03 Markov E=    -397.5801241     t=   525604.1
Qu     128526 E=     -390.3615502577 steps=  565 RMS= 0.99279E-03 Markov E=    -397.5801241     t=   525606.1
Qu     128527 E=     -397.6560113001 steps=  542 RMS= 0.91680E-03 Markov E=    -397.5801241     t=   525608.0
Qu     128528 E=     -390.6781658742 steps=  641 RMS= 0.83214E-03 Markov E=    -397.6560113     t=   525610.4
Qu     128529 E=     -397.6551996592 steps=  404 RMS= 0.96232E-03 Markov E=    -397.6560113     t=   525611.6
Qu     128530 E=     -397.3127787374 steps=  487 RMS= 0.81376E-03 Markov E=    -397.6551997     t=   525613.2
Qu     128531 E=     -371.7017536657 steps=  603 RMS= 0.81435E-03 Markov E=    -397.3127787     t=   525615.4
Qu     128532 E=     -397.3127738318 steps=  444 RMS= 0.99723E-03 Markov E=    -397.3127787     t=   525616.8
Qu     128533 E=     -387.3528480990 steps= 1085 RMS= 0.61165E-03 Markov E=    -397.3127738     t=   525621.6
Qu     128534 E=     -396.6361280312 steps=  826 RMS= 0.92878E-03 Markov E=    -397.3127738     t=   525624.9
Qu     128535 E=     -389.7946957368 steps=  638 RMS= 0.84874E-03 Markov E=    -396.6361280     t=   525627.4
Qu     128536 E=     -389.0554951203 steps=  508 RMS= 0.76673E-03 Markov E=    -396.6361280     t=   525629.1
Qu     128537 E=     -396.8098637170 steps=  502 RMS= 0.74671E-03 Markov E=    -396.6361280     t=   525630.8
Qu     128538 E=     -389.7633668280 steps=  804 RMS= 0.82128E-03 Markov E=    -396.8098637     t=   525634.1
Qu     128539 E=     -377.9321240552 steps=  657 RMS= 0.97470E-03 Markov E=    -396.8098637     t=   525636.4
Qu     128540 E=     -382.8940937836 steps=  818 RMS= 0.91310E-03 Markov E=    -396.8098637     t=   525639.8
Qu     128541 E=     -394.0015892031 steps=  612 RMS= 0.94207E-03 Markov E=    -396.8098637     t=   525642.1
Qu     128542 E=     -396.8083708391 steps=  448 RMS= 0.97816E-03 Markov E=    -396.8098637     t=   525643.5
Qu     128543 E=     -396.8084334547 steps=  456 RMS= 0.88452E-03 Markov E=    -396.8083708     t=   525644.9
Qu     128544 E=     -390.1038220199 steps=  474 RMS= 0.97363E-03 Markov E=    -396.8084335     t=   525646.3
Qu     128545 E=     -386.8956126074 steps=  778 RMS= 0.89869E-03 Markov E=    -396.8084335     t=   525649.5
Qu     128546 E=     -396.8084059732 steps=  474 RMS= 0.94892E-03 Markov E=    -396.8084335     t=   525651.0
WARNING - Quench  128547  did not converge
Qu     128547 E=   415040.7355949988 steps=10000 RMS=  1.4786     Markov E=    -396.8084060     t=   525706.3
Qu     128548 E=     -391.8698196157 steps=  687 RMS= 0.90577E-03 Markov E=    -396.8084060     t=   525709.0
Qu     128549 E=     -397.1580000664 steps=  453 RMS= 0.97814E-03 Markov E=    -396.8084060     t=   525710.4
Qu     128550 E=     -391.0225774128 steps=  645 RMS= 0.90112E-03 Markov E=    -397.1580001     t=   525712.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     128551 E=     -396.3569264988 steps=  378 RMS= 0.75676E-03 Markov E=    -397.1580001     t=   525713.9
Qu     128552 E=     -384.5863309553 steps=  847 RMS= 0.79004E-03 Markov E=    -396.3569265     t=   525717.4
Qu     128553 E=     -395.9013472325 steps=  455 RMS= 0.86383E-03 Markov E=    -396.3569265     t=   525718.8
Qu     128554 E=     -375.3198635357 steps=  470 RMS= 0.98440E-03 Markov E=    -396.3569265     t=   525720.4
Qu     128555 E=     -393.5096631471 steps=  681 RMS= 0.93976E-03 Markov E=    -396.3569265     t=   525723.1
Qu     128556 E=     -391.5922268380 steps=  752 RMS= 0.76894E-03 Markov E=    -396.3569265     t=   525726.1
Qu     128557 E=     -394.9291981813 steps=  784 RMS= 0.90590E-03 Markov E=    -396.3569265     t=   525729.3
Qu     128558 E=     -390.4718024406 steps=  573 RMS= 0.69648E-03 Markov E=    -394.9291982     t=   525731.4
Qu     128559 E=     -397.6632193756 steps=  707 RMS= 0.83400E-03 Markov E=    -394.9291982     t=   525734.2
Qu     128560 E=     -396.6172183487 steps=  740 RMS= 0.92031E-03 Markov E=    -397.6632194     t=   525737.1
Qu     128561 E=     -388.7790905915 steps=  889 RMS= 0.88807E-03 Markov E=    -396.6172183     t=   525740.7
Qu     128562 E=     -390.8322192652 steps=  593 RMS= 0.94980E-03 Markov E=    -396.6172183     t=   525742.9
Qu     128563 E=     -396.6176777552 steps=  391 RMS= 0.67443E-03 Markov E=    -396.6172183     t=   525744.0
WARNING - Quench  128564  did not converge
Qu     128564 E=   407228.4181894729 steps=10000 RMS=  2.2229     Markov E=    -396.6176778     t=   525798.3
Qu     128565 E=     -389.3439543172 steps= 1127 RMS= 0.91285E-03 Markov E=    -396.6176778     t=   525803.3
Qu     128566 E=     -393.4760489670 steps=  766 RMS= 0.88829E-03 Markov E=    -396.6176778     t=   525806.2
Qu     128567 E=     -394.5836445882 steps=  725 RMS= 0.73957E-03 Markov E=    -396.6176778     t=   525809.1
Qu     128568 E=     -381.6357501489 steps=  913 RMS= 0.96997E-03 Markov E=    -396.6176778     t=   525813.0
Qu     128569 E=     -391.0302902291 steps=  523 RMS= 0.97452E-03 Markov E=    -396.6176778     t=   525814.8
Qu     128570 E=     -396.6449695739 steps=  850 RMS= 0.68855E-03 Markov E=    -396.6176778     t=   525818.3
Qu     128571 E=     -384.9726048914 steps=  584 RMS= 0.97277E-03 Markov E=    -396.6449696     t=   525820.4
Qu     128572 E=     -394.5393799111 steps=  650 RMS= 0.95679E-03 Markov E=    -396.6449696     t=   525822.9
Qu     128573 E=     -376.2391678025 steps=  712 RMS= 0.87409E-03 Markov E=    -394.5393799     t=   525825.8
Qu     128574 E=     -389.7608750062 steps=  755 RMS= 0.86397E-03 Markov E=    -394.5393799     t=   525828.8
Qu     128575 E=     -394.9956707149 steps=  512 RMS= 0.96669E-03 Markov E=    -394.5393799     t=   525830.6
Qu     128576 E=     -395.1871785992 steps=  805 RMS= 0.99914E-03 Markov E=    -394.9956707     t=   525833.9
Qu     128577 E=     -391.0977158228 steps=  896 RMS= 0.82027E-03 Markov E=    -395.1871786     t=   525837.8
Qu     128578 E=     -386.3438060239 steps=  916 RMS= 0.89819E-03 Markov E=    -395.1871786     t=   525841.7
Qu     128579 E=     -388.2451525989 steps=  896 RMS= 0.81520E-03 Markov E=    -395.1871786     t=   525845.5
Qu     128580 E=     -390.5519461008 steps=  819 RMS= 0.89119E-03 Markov E=    -395.1871786     t=   525848.8
Qu     128581 E=     -380.7635867999 steps=  842 RMS= 0.77483E-03 Markov E=    -395.1871786     t=   525852.1
Qu     128582 E=     -389.7835365092 steps=  565 RMS= 0.81513E-03 Markov E=    -395.1871786     t=   525854.2
Qu     128583 E=     -384.3486667050 steps=  769 RMS= 0.93247E-03 Markov E=    -395.1871786     t=   525857.3
Qu     128584 E=     -380.9181762324 steps=  542 RMS= 0.70619E-03 Markov E=    -384.3486667     t=   525859.2
Qu     128585 E=     -380.0608072444 steps=  582 RMS= 0.91718E-03 Markov E=    -384.3486667     t=   525861.4
Qu     128586 E=     -384.3854072210 steps=  788 RMS= 0.90379E-03 Markov E=    -384.3486667     t=   525864.5
Qu     128587 E=     -388.6264136737 steps=  691 RMS= 0.98959E-03 Markov E=    -384.3854072     t=   525867.2
Qu     128588 E=     -390.1345272419 steps=  785 RMS= 0.40457E-03 Markov E=    -388.6264137     t=   525870.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128589  did not converge
Qu     128589 E=     -380.6018045151 steps=  992 RMS= 0.21915     Markov E=    -390.1345272     t=   525874.7
WARNING - Quench  128590  did not converge
Qu     128590 E=  1550165.9046834130 steps=10000 RMS= 0.22003     Markov E=    -390.1345272     t=   525928.4
Qu     128591 E=     -386.4326439680 steps=  651 RMS= 0.81866E-03 Markov E=    -390.1345272     t=   525930.9
Qu     128592 E=     -385.1348701398 steps=  911 RMS= 0.58411E-03 Markov E=    -390.1345272     t=   525934.7
Qu     128593 E=     -387.9085133670 steps=  678 RMS= 0.94080E-03 Markov E=    -390.1345272     t=   525937.4
Qu     128594 E=     -384.1502505758 steps=  578 RMS= 0.97785E-03 Markov E=    -390.1345272     t=   525939.5
Qu     128595 E=     -377.1155834405 steps=  817 RMS= 0.83504E-03 Markov E=    -390.1345272     t=   525942.8
Qu     128596 E=     -390.2300737100 steps=  664 RMS= 0.86299E-03 Markov E=    -390.1345272     t=   525945.4
Qu     128597 E=     -371.3804776782 steps=  874 RMS= 0.87620E-03 Markov E=    -390.2300737     t=   525949.0
Qu     128598 E=     -385.2325301435 steps=  821 RMS= 0.70869E-03 Markov E=    -390.2300737     t=   525952.4
Qu     128599 E=     -375.2167881714 steps=  559 RMS= 0.93601E-03 Markov E=    -390.2300737     t=   525954.4
Qu     128600 E=     -390.1344715991 steps=  615 RMS= 0.94059E-03 Markov E=    -390.2300737     t=   525956.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     128601 E=     -384.5631046390 steps=  669 RMS= 0.69271E-03 Markov E=    -390.1344716     t=   525959.3
Qu     128602 E=     -389.7041706709 steps=  755 RMS= 0.91418E-03 Markov E=    -390.1344716     t=   525962.3
Qu     128603 E=     -384.8063684095 steps=  488 RMS= 0.97480E-03 Markov E=    -389.7041707     t=   525963.9
Qu     128604 E=     -390.6650742762 steps=  427 RMS= 0.78706E-03 Markov E=    -389.7041707     t=   525965.1
Qu     128605 E=     -389.0511602620 steps=  827 RMS= 0.67551E-03 Markov E=    -390.6650743     t=   525967.9
Qu     128606 E=     2092.9163319340 steps=  803 RMS= 0.95624E-03 Markov E=    -389.0511603     t=   525970.7
Qu     128607 E=     -385.9192901494 steps=  508 RMS= 0.90433E-03 Markov E=    -389.0511603     t=   525972.2
Qu     128608 E=     -388.5958629224 steps=  884 RMS= 0.90972E-03 Markov E=    -389.0511603     t=   525975.1
Qu     128609 E=     -370.8697959708 steps=  790 RMS= 0.83068E-03 Markov E=    -389.0511603     t=   525977.6
Qu     128610 E=     -390.1344346735 steps=  704 RMS= 0.94067E-03 Markov E=    -389.0511603     t=   525979.9
Qu     128611 E=     -387.1936734099 steps=  518 RMS= 0.98658E-03 Markov E=    -390.1344347     t=   525981.4
Qu     128612 E=     -383.3088740379 steps=  687 RMS= 0.94341E-03 Markov E=    -390.1344347     t=   525983.6
Qu     128613 E=     -390.1356233221 steps=  476 RMS= 0.87011E-03 Markov E=    -390.1344347     t=   525985.0
Qu     128614 E=     -384.1650353933 steps=  698 RMS= 0.93708E-03 Markov E=    -390.1356233     t=   525987.2
Qu     128615 E=     -390.1392240926 steps=  710 RMS= 0.76422E-03 Markov E=    -390.1356233     t=   525989.5
Qu     128616 E=     -390.1345247430 steps=  609 RMS= 0.67749E-03 Markov E=    -390.1392241     t=   525991.4
Qu     128617 E=     -378.5697153105 steps=  848 RMS= 0.82245E-03 Markov E=    -390.1345247     t=   525994.2
Qu     128618 E=     -381.5372569541 steps=  751 RMS= 0.93709E-03 Markov E=    -390.1345247     t=   525996.7
Qu     128619 E=     -387.4410415488 steps=  922 RMS= 0.88768E-03 Markov E=    -390.1345247     t=   525999.9
Qu     128620 E=     -392.1259421175 steps=  600 RMS= 0.97016E-03 Markov E=    -390.1345247     t=   526001.7
Qu     128621 E=     -386.7506649203 steps=  469 RMS= 0.93871E-03 Markov E=    -392.1259421     t=   526003.0
Qu     128622 E=     -386.4317826794 steps=  697 RMS= 0.60580E-03 Markov E=    -392.1259421     t=   526005.3
Qu     128623 E=     -386.4452653136 steps=  768 RMS= 0.96001E-03 Markov E=    -386.4317827     t=   526007.7
Qu     128624 E=     -391.7176394497 steps=  760 RMS= 0.79799E-03 Markov E=    -386.4452653     t=   526010.3
Qu     128625 E=     -387.7593082206 steps=  504 RMS= 0.93951E-03 Markov E=    -391.7176394     t=   526011.7
Qu     128626 E=     -383.1369478782 steps=  903 RMS= 0.75732E-03 Markov E=    -391.7176394     t=   526014.8
Qu     128627 E=     -386.4464123316 steps=  945 RMS= 0.88422E-03 Markov E=    -391.7176394     t=   526018.2
Qu     128628 E=     -385.1330210685 steps=  482 RMS= 0.92145E-03 Markov E=    -391.7176394     t=   526019.5
Qu     128629 E=     3328.0146919796 steps=  898 RMS= 0.82541E-03 Markov E=    -391.7176394     t=   526022.7
Qu     128630 E=     -390.5982949512 steps=  479 RMS= 0.62855E-03 Markov E=    -391.7176394     t=   526024.0
Qu     128631 E=     -392.4900962801 steps=  816 RMS= 0.47342E-03 Markov E=    -390.5982950     t=   526026.7
Qu     128632 E=     -392.4919351437 steps=  753 RMS= 0.97234E-03 Markov E=    -392.4900963     t=   526029.2
Qu     128633 E=     -379.8092612144 steps=  746 RMS= 0.79291E-03 Markov E=    -392.4919351     t=   526031.6
Qu     128634 E=     -389.7009385663 steps= 1077 RMS= 0.83048E-03 Markov E=    -392.4919351     t=   526035.4
Qu     128635 E=     -386.9936935277 steps=  555 RMS= 0.89984E-03 Markov E=    -389.7009386     t=   526037.1
Qu     128636 E=     -389.7034492513 steps=  738 RMS= 0.81194E-03 Markov E=    -389.7009386     t=   526039.5
Qu     128637 E=     -390.3033612757 steps=  866 RMS= 0.87188E-03 Markov E=    -389.7034493     t=   526042.4
Qu     128638 E=     -390.9167086500 steps=  782 RMS= 0.65830E-03 Markov E=    -390.3033613     t=   526045.1
Qu     128639 E=     -385.3479560187 steps=  723 RMS= 0.70575E-03 Markov E=    -390.9167086     t=   526047.4
Qu     128640 E=     -390.9162489680 steps=  530 RMS= 0.90558E-03 Markov E=    -390.9167086     t=   526049.0
Qu     128641 E=     -391.0944836188 steps=  693 RMS= 0.98149E-03 Markov E=    -390.9162490     t=   526051.3
Qu     128642 E=     -392.5252869995 steps=  884 RMS= 0.77410E-03 Markov E=    -391.0944836     t=   526054.5
WARNING - Quench  128643  did not converge
Qu     128643 E=   970266.7937632333 steps=10000 RMS=  1.1462     Markov E=    -392.5252870     t=   526097.6
Qu     128644 E=     -394.7325015831 steps=  434 RMS= 0.94578E-03 Markov E=    -392.5252870     t=   526098.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128645  did not converge
Qu     128645 E=     -376.8845881825 steps=  995 RMS= 0.38618E-02 Markov E=    -394.7325016     t=   526102.3
Qu     128646 E=     -394.3551116033 steps=  454 RMS= 0.98861E-03 Markov E=    -394.7325016     t=   526103.6
Qu     128647 E=     -394.3550905917 steps=  467 RMS= 0.66987E-03 Markov E=    -394.3551116     t=   526104.9
Qu     128648 E=     -392.4109935998 steps=  504 RMS= 0.98469E-03 Markov E=    -394.3550906     t=   526106.4
Qu     128649 E=     -393.9644552574 steps=  689 RMS= 0.98366E-03 Markov E=    -394.3550906     t=   526108.7
Qu     128650 E=     -388.8975035485 steps=  885 RMS= 0.93309E-03 Markov E=    -393.9644553     t=   526111.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     128651 E=     -388.7557464320 steps=  555 RMS= 0.81700E-03 Markov E=    -393.9644553     t=   526113.4
Qu     128652 E=     -384.6666360922 steps=  876 RMS= 0.96042E-03 Markov E=    -393.9644553     t=   526116.4
Qu     128653 E=     -380.7474810080 steps=  837 RMS= 0.95862E-03 Markov E=    -393.9644553     t=   526119.2
Qu     128654 E=     -385.9956151751 steps=  693 RMS= 0.72531E-03 Markov E=    -393.9644553     t=   526121.6
Qu     128655 E=     -387.6528252070 steps=  790 RMS= 0.86572E-03 Markov E=    -393.9644553     t=   526124.2
Qu     128656 E=     -387.7888872390 steps=  706 RMS= 0.81940E-03 Markov E=    -393.9644553     t=   526126.5
Qu     128657 E=     -382.1634850888 steps=  894 RMS= 0.96616E-03 Markov E=    -393.9644553     t=   526129.7
Qu     128658 E=     -389.0301519066 steps=  667 RMS= 0.85793E-03 Markov E=    -393.9644553     t=   526131.8
Qu     128659 E=     -389.4735233089 steps=  653 RMS= 0.82065E-03 Markov E=    -393.9644553     t=   526134.0
Qu     128660 E=     -387.5162963798 steps=  689 RMS= 0.99614E-03 Markov E=    -393.9644553     t=   526136.3
Qu     128661 E=     -393.9644727621 steps=  476 RMS= 0.89139E-03 Markov E=    -393.9644553     t=   526137.7
Qu     128662 E=     -386.2327345524 steps=  655 RMS= 0.84812E-03 Markov E=    -393.9644728     t=   526139.9
Qu     128663 E=     -389.9179882880 steps=  595 RMS= 0.92050E-03 Markov E=    -393.9644728     t=   526141.8
Qu     128664 E=     -394.7670648843 steps=  711 RMS= 0.92386E-03 Markov E=    -393.9644728     t=   526144.1
Qu     128665 E=     -389.0610987548 steps=  454 RMS= 0.93108E-03 Markov E=    -394.7670649     t=   526145.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128666  did not converge
Qu     128666 E=   610247.3906770303 steps= 8195 RMS= 0.56218E-02 Markov E=    -394.7670649     t=   526181.1
Qu     128667 E=     -385.3735941438 steps= 1125 RMS= 0.70427E-03 Markov E=    -394.7670649     t=   526185.1
Qu     128668 E=     -392.2985904172 steps=  669 RMS= 0.93857E-03 Markov E=    -394.7670649     t=   526187.3
Qu     128669 E=     -391.8072535320 steps=  524 RMS= 0.81456E-03 Markov E=    -394.7670649     t=   526188.8
Qu     128670 E=     -393.2136906279 steps=  581 RMS= 0.92901E-03 Markov E=    -394.7670649     t=   526190.7
Qu     128671 E=     -391.9975529818 steps=  616 RMS= 0.95513E-03 Markov E=    -394.7670649     t=   526192.6
Qu     128672 E=     -392.7588453015 steps=  587 RMS= 0.93894E-03 Markov E=    -394.7670649     t=   526194.4
Qu     128673 E=     -386.4068098516 steps=  625 RMS= 0.91890E-03 Markov E=    -392.7588453     t=   526196.4
Qu     128674 E=     -383.6780312338 steps=  862 RMS= 0.95717E-03 Markov E=    -392.7588453     t=   526199.4
Qu     128675 E=     -386.1893633315 steps=  885 RMS= 0.59395E-03 Markov E=    -392.7588453     t=   526202.6
Qu     128676 E=     -378.4440428985 steps= 1082 RMS= 0.81313E-03 Markov E=    -392.7588453     t=   526206.4
Qu     128677 E=     -387.9157544008 steps=  619 RMS= 0.97780E-03 Markov E=    -392.7588453     t=   526208.4
Qu     128678 E=     -393.4374358028 steps=  402 RMS= 0.98786E-03 Markov E=    -392.7588453     t=   526209.5
Qu     128679 E=     -393.4374657709 steps=  451 RMS= 0.72520E-03 Markov E=    -393.4374358     t=   526210.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128680  did not converge
Qu     128680 E=     -391.0617533926 steps=  989 RMS= 0.25428E-01 Markov E=    -393.4374658     t=   526214.5
Qu     128681 E=     -387.8563576153 steps=  646 RMS= 0.76633E-03 Markov E=    -393.4374658     t=   526216.6
Qu     128682 E=     -387.7162750632 steps=  830 RMS= 0.90809E-03 Markov E=    -393.4374658     t=   526219.4
Qu     128683 E=     -380.4923964525 steps=  521 RMS= 0.93249E-03 Markov E=    -393.4374658     t=   526221.0
Qu     128684 E=     -389.2314047636 steps= 1358 RMS= 0.92199E-03 Markov E=    -393.4374658     t=   526225.9
Qu     128685 E=     -384.2979538471 steps=  804 RMS= 0.62711E-03 Markov E=    -393.4374658     t=   526228.7
WARNING - Quench  128686  did not converge
Qu     128686 E=  2870675.8443445280 steps=10000 RMS=  3.4071     Markov E=    -393.4374658     t=   526272.3
Qu     128687 E=     -388.5038981736 steps= 1223 RMS= 0.93708E-03 Markov E=    -393.4374658     t=   526276.8
Qu     128688 E=     -388.5038672841 steps=  521 RMS= 0.81449E-03 Markov E=    -388.5038982     t=   526278.4
Qu     128689 E=     -388.5038543870 steps=  734 RMS= 0.82030E-03 Markov E=    -388.5038673     t=   526280.8
Qu     128690 E=     -387.0617655569 steps=  466 RMS= 0.93461E-03 Markov E=    -388.5038544     t=   526282.1
Qu     128691 E=     -385.0163338192 steps=  625 RMS= 0.81254E-03 Markov E=    -388.5038544     t=   526284.1
Qu     128692 E=     2112.7328776749 steps=  803 RMS= 0.79566E-03 Markov E=    -388.5038544     t=   526286.8
Qu     128693 E=     -381.1759894789 steps=  766 RMS= 0.96066E-03 Markov E=    -388.5038544     t=   526289.4
Qu     128694 E=     -378.4092827508 steps=  926 RMS= 0.69307E-03 Markov E=    -388.5038544     t=   526292.7
Qu     128695 E=     -388.5038613163 steps=  746 RMS= 0.92006E-03 Markov E=    -388.5038544     t=   526295.2
Qu     128696 E=     -386.4639469964 steps=  691 RMS= 0.98372E-03 Markov E=    -388.5038613     t=   526297.5
Qu     128697 E=     -387.5830369038 steps=  832 RMS= 0.54470E-03 Markov E=    -388.5038613     t=   526300.4
Qu     128698 E=     -391.6920288832 steps=  757 RMS= 0.98256E-03 Markov E=    -388.5038613     t=   526303.0
Qu     128699 E=     -391.6920155185 steps=  368 RMS= 0.83396E-03 Markov E=    -391.6920289     t=   526303.9
Qu     128700 E=     -383.1492799366 steps=  630 RMS= 0.78826E-03 Markov E=    -391.6920155     t=   526306.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     128701 E=     -386.4754984064 steps=  677 RMS= 0.95487E-03 Markov E=    -391.6920155     t=   526308.2
Qu     128702 E=     -379.1144640666 steps=  682 RMS= 0.93646E-03 Markov E=    -391.6920155     t=   526310.4
Qu     128703 E=     -387.3582650137 steps=  701 RMS= 0.96621E-03 Markov E=    -391.6920155     t=   526312.8
Qu     128704 E=     -381.0157004888 steps=  655 RMS= 0.84904E-03 Markov E=    -391.6920155     t=   526314.9
Qu     128705 E=     -393.6417565746 steps=  715 RMS= 0.68192E-03 Markov E=    -391.6920155     t=   526317.2
Qu     128706 E=     -383.4487686715 steps=  539 RMS= 0.97420E-03 Markov E=    -393.6417566     t=   526318.8
Qu     128707 E=     -391.3026871093 steps=  643 RMS= 0.80742E-03 Markov E=    -393.6417566     t=   526320.9
Qu     128708 E=     -392.0786756725 steps=  733 RMS= 0.87114E-03 Markov E=    -393.6417566     t=   526323.4
Qu     128709 E=     -384.1231794946 steps=  845 RMS= 0.89203E-03 Markov E=    -392.0786757     t=   526326.4
Qu     128710 E=     -392.0786331532 steps=  374 RMS= 0.94687E-03 Markov E=    -392.0786757     t=   526327.4
Qu     128711 E=     -388.1716958346 steps=  552 RMS= 0.84100E-03 Markov E=    -392.0786332     t=   526329.1
Qu     128712 E=     -376.0063446820 steps=  944 RMS= 0.71419E-03 Markov E=    -392.0786332     t=   526332.3
Qu     128713 E=     -385.4993609823 steps=  513 RMS= 0.77219E-03 Markov E=    -392.0786332     t=   526333.8
Qu     128714 E=     -391.9362972021 steps=  500 RMS= 0.97418E-03 Markov E=    -392.0786332     t=   526335.3
Qu     128715 E=     -387.5235085258 steps=  598 RMS= 0.99334E-03 Markov E=    -391.9362972     t=   526337.3
Qu     128716 E=     -385.4993875678 steps=  527 RMS= 0.71893E-03 Markov E=    -391.9362972     t=   526338.8
Qu     128717 E=     -391.9362739279 steps=  337 RMS= 0.85184E-03 Markov E=    -391.9362972     t=   526339.7
Qu     128718 E=     -380.2621529620 steps=  426 RMS= 0.92319E-03 Markov E=    -391.9362739     t=   526340.8
Qu     128719 E=     -388.0310953286 steps=  822 RMS= 0.91541E-03 Markov E=    -391.9362739     t=   526343.8
Qu     128720 E=     -379.0766028628 steps=  675 RMS= 0.71395E-03 Markov E=    -391.9362739     t=   526346.1
Qu     128721 E=     -393.8122530424 steps=  982 RMS= 0.54374E-03 Markov E=    -391.9362739     t=   526349.5
Qu     128722 E=     -384.4770173194 steps=  485 RMS= 0.99594E-03 Markov E=    -393.8122530     t=   526350.9
Qu     128723 E=     -391.8677837746 steps=  500 RMS= 0.87909E-03 Markov E=    -393.8122530     t=   526352.4
Qu     128724 E=     -371.9403702801 steps=  891 RMS= 0.88812E-03 Markov E=    -393.8122530     t=   526355.5
Qu     128725 E=     -380.5125851624 steps=  972 RMS= 0.74768E-03 Markov E=    -393.8122530     t=   526358.8
Qu     128726 E=     -375.1265856397 steps=  759 RMS= 0.64814E-03 Markov E=    -393.8122530     t=   526361.2
Qu     128727 E=     -385.0128393315 steps=  762 RMS= 0.99796E-03 Markov E=    -393.8122530     t=   526363.8
Qu     128728 E=     -383.7612538477 steps=  611 RMS= 0.80952E-03 Markov E=    -393.8122530     t=   526365.8
Qu     128729 E=     -393.2692247966 steps=  447 RMS= 0.97513E-03 Markov E=    -393.8122530     t=   526367.0
Qu     128730 E=     -383.8931378134 steps=  409 RMS= 0.83214E-03 Markov E=    -393.8122530     t=   526368.2
Qu     128731 E=     -384.8348115989 steps=  668 RMS= 0.57357E-03 Markov E=    -393.8122530     t=   526370.4
Qu     128732 E=     -392.1888477055 steps=  811 RMS= 0.98487E-03 Markov E=    -393.8122530     t=   526373.1
Qu     128733 E=     -384.0515662817 steps=  774 RMS= 0.95183E-03 Markov E=    -393.8122530     t=   526375.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128734  did not converge
Qu     128734 E=   434127.7575126087 steps= 7440 RMS= 0.15654E-02 Markov E=    -393.8122530     t=   526406.4
Qu     128735 E=     -392.5473769597 steps=  397 RMS= 0.90695E-03 Markov E=    -393.8122530     t=   526407.5
Qu     128736 E=     -392.5640766479 steps=  581 RMS= 0.78939E-03 Markov E=    -392.5473770     t=   526409.3
Qu     128737 E=     -387.1841053905 steps=  886 RMS= 0.75768E-03 Markov E=    -392.5640766     t=   526412.3
Qu     128738 E=     -389.2939786003 steps=  697 RMS= 0.93630E-03 Markov E=    -392.5640766     t=   526414.7
Qu     128739 E=     -391.0211493040 steps=  531 RMS= 0.89545E-03 Markov E=    -392.5640766     t=   526416.3
Qu     128740 E=     -377.3213169114 steps= 1160 RMS= 0.84477E-03 Markov E=    -391.0211493     t=   526420.5
Qu     128741 E=     -391.0210654955 steps=  597 RMS= 0.90551E-03 Markov E=    -391.0211493     t=   526422.5
Qu     128742 E=     -383.9529221532 steps=  916 RMS= 0.95476E-03 Markov E=    -391.0210655     t=   526425.7
Qu     128743 E=     -387.5831889588 steps=  639 RMS= 0.99359E-03 Markov E=    -391.0210655     t=   526427.7
Qu     128744 E=     -383.1829994707 steps=  672 RMS= 0.83390E-03 Markov E=    -391.0210655     t=   526430.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128745  did not converge
Qu     128745 E=     -390.2430943643 steps=  992 RMS= 0.42632E-01 Markov E=    -391.0210655     t=   526433.7
Qu     128746 E=     -390.1631107171 steps=  974 RMS= 0.94250E-03 Markov E=    -390.2430944     t=   526437.2
Qu     128747 E=     -390.1600179706 steps=  719 RMS= 0.92623E-03 Markov E=    -390.2430944     t=   526439.6
Qu     128748 E=     -390.1595769134 steps=  808 RMS= 0.82142E-03 Markov E=    -390.1600180     t=   526442.4
Qu     128749 E=     -390.1600920764 steps=  668 RMS= 0.94429E-03 Markov E=    -390.1595769     t=   526444.6
Qu     128750 E=     -385.5165585968 steps=  926 RMS= 0.64937E-03 Markov E=    -390.1600921     t=   526447.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     128751 E=     -382.6758826077 steps=  683 RMS= 0.88541E-03 Markov E=    -390.1600921     t=   526449.8
Qu     128752 E=     -377.0973743530 steps=  554 RMS= 0.94118E-03 Markov E=    -390.1600921     t=   526451.5
Qu     128753 E=     -383.9851207952 steps=  901 RMS= 0.75182E-03 Markov E=    -390.1600921     t=   526454.6
Qu     128754 E=     -386.8463852003 steps=  638 RMS= 0.73324E-03 Markov E=    -390.1600921     t=   526456.7
Qu     128755 E=     -383.5071681383 steps=  739 RMS= 0.97552E-03 Markov E=    -386.8463852     t=   526459.2
Qu     128756 E=     -385.8182208320 steps=  634 RMS= 0.96147E-03 Markov E=    -386.8463852     t=   526461.2
Qu     128757 E=     -385.8182208768 steps=  390 RMS= 0.88062E-03 Markov E=    -385.8182208     t=   526462.2
Qu     128758 E=     -377.7686389379 steps=  729 RMS= 0.96422E-03 Markov E=    -385.8182209     t=   526464.7
WARNING - Quench  128759  did not converge
Qu     128759 E=   401654.9126405746 steps=10000 RMS=  1.7631     Markov E=    -385.8182209     t=   526505.2
Qu     128760 E=     -387.3574841078 steps=  438 RMS= 0.94753E-03 Markov E=    -385.8182209     t=   526506.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128761  did not converge
Qu     128761 E=     -385.2204710032 steps=  984 RMS= 0.18689E-01 Markov E=    -387.3574841     t=   526510.0
Qu     128762 E=     -371.4184840024 steps=  806 RMS= 0.97409E-03 Markov E=    -385.2204710     t=   526512.8
Qu     128763 E=     -376.5592501878 steps=  631 RMS= 0.94106E-03 Markov E=    -385.2204710     t=   526514.7
Qu     128764 E=     -385.8231621931 steps=  545 RMS= 0.80464E-03 Markov E=    -385.2204710     t=   526516.3
Qu     128765 E=     -386.5605797537 steps=  702 RMS= 0.95359E-03 Markov E=    -385.8231622     t=   526518.6
Qu     128766 E=     -377.7424613093 steps=  631 RMS= 0.86270E-03 Markov E=    -386.5605798     t=   526520.7
Qu     128767 E=     -386.5611623214 steps=  841 RMS= 0.95554E-03 Markov E=    -386.5605798     t=   526523.5
WARNING - Quench  128768  did not converge
Qu     128768 E=   434112.1499480463 steps=10000 RMS= 0.40552     Markov E=    -386.5611623     t=   526564.9
Qu     128769 E=     -386.5607626803 steps=  573 RMS= 0.56200E-03 Markov E=    -386.5611623     t=   526566.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128770  did not converge
Qu     128770 E=     -386.6621470286 steps=  985 RMS= 0.11527E-01 Markov E=    -386.5607627     t=   526570.1
Qu     128771 E=     -386.5608385497 steps=  473 RMS= 0.89174E-03 Markov E=    -386.6621470     t=   526571.4
Qu     128772 E=     2072.1106544170 steps=  925 RMS= 0.96100E-03 Markov E=    -386.5608385     t=   526574.8
Qu     128773 E=     -386.8194137049 steps=  700 RMS= 0.71721E-03 Markov E=    -386.5608385     t=   526577.0
Qu     128774 E=     -382.2877021958 steps=  588 RMS= 0.82352E-03 Markov E=    -386.8194137     t=   526578.7
Qu     128775 E=     -386.3884019947 steps=  642 RMS= 0.80790E-03 Markov E=    -386.8194137     t=   526580.7
Qu     128776 E=     -378.1014123337 steps=  835 RMS= 0.67800E-03 Markov E=    -386.3884020     t=   526583.5
Qu     128777 E=     -373.9238100606 steps=  997 RMS= 0.86825E-03 Markov E=    -386.3884020     t=   526587.0
Qu     128778 E=     -378.1769941679 steps=  652 RMS= 0.70294E-03 Markov E=    -386.3884020     t=   526588.9
Qu     128779 E=     -385.4792246590 steps=  556 RMS= 0.78008E-03 Markov E=    -386.3884020     t=   526590.6
Qu     128780 E=     -387.5605894701 steps=  772 RMS= 0.76560E-03 Markov E=    -385.4792247     t=   526593.2
Qu     128781 E=     -387.5571598756 steps=  677 RMS= 0.89734E-03 Markov E=    -387.5605895     t=   526595.5
Qu     128782 E=     -383.7799623062 steps=  800 RMS= 0.87779E-03 Markov E=    -387.5571599     t=   526598.3
Qu     128783 E=     -385.0014452220 steps=  910 RMS= 0.96652E-03 Markov E=    -387.5571599     t=   526601.6
Qu     128784 E=     -385.7757276424 steps=  715 RMS= 0.88506E-03 Markov E=    -385.0014452     t=   526603.9
Qu     128785 E=     -385.7757598601 steps=  505 RMS= 0.74811E-03 Markov E=    -385.7757276     t=   526605.3
Qu     128786 E=     -382.9149644161 steps=  761 RMS= 0.99073E-03 Markov E=    -385.7757599     t=   526607.8
Qu     128787 E=     -385.7553336278 steps=  960 RMS= 0.92272E-03 Markov E=    -385.7757599     t=   526611.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128788  did not converge
Qu     128788 E=   434118.8486913439 steps= 9705 RMS= 0.54939E-02 Markov E=    -385.7553336     t=   526652.3
Qu     128789 E=     -381.6879719617 steps=  601 RMS= 0.83388E-03 Markov E=    -385.7553336     t=   526654.1
Qu     128790 E=     -386.4138531010 steps=  711 RMS= 0.97705E-03 Markov E=    -385.7553336     t=   526656.4
Qu     128791 E=     -383.0756159900 steps=  477 RMS= 0.96058E-03 Markov E=    -386.4138531     t=   526657.7
Qu     128792 E=     -386.4151575381 steps=  657 RMS= 0.97490E-03 Markov E=    -386.4138531     t=   526659.7
Qu     128793 E=     -385.9554528284 steps=  602 RMS= 0.97448E-03 Markov E=    -386.4151575     t=   526661.5
Qu     128794 E=     -385.9554298879 steps=  416 RMS= 0.99466E-03 Markov E=    -385.9554528     t=   526662.6
Qu     128795 E=     -377.7354371640 steps= 1077 RMS= 0.53828E-03 Markov E=    -385.9554299     t=   526666.1
Qu     128796 E=     -385.9556223654 steps=  679 RMS= 0.69923E-03 Markov E=    -385.9554299     t=   526668.2
Qu     128797 E=     -388.2439111931 steps=  836 RMS= 0.79000E-03 Markov E=    -385.9556224     t=   526670.9
Qu     128798 E=     -384.4505983150 steps=  628 RMS= 0.70793E-03 Markov E=    -388.2439112     t=   526672.9
Qu     128799 E=     -388.2600646544 steps=  605 RMS= 0.88147E-03 Markov E=    -388.2439112     t=   526674.7
Qu     128800 E=     -388.8023576393 steps=  740 RMS= 0.91457E-03 Markov E=    -388.2600647     t=   526677.0
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     128801 E=     -376.5054864028 steps=  554 RMS= 0.86776E-03 Markov E=    -388.8023576     t=   526678.8
Qu     128802 E=     -387.8698751228 steps=  688 RMS= 0.93643E-03 Markov E=    -388.8023576     t=   526681.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128803  did not converge
Qu     128803 E=   418949.7230306962 steps= 7526 RMS= 0.27036E-02 Markov E=    -387.8698751     t=   526712.5
Qu     128804 E=     -371.4812210403 steps=  881 RMS= 0.84979E-03 Markov E=    -387.8698751     t=   526715.5
Qu     128805 E=     -379.8664602792 steps=  674 RMS= 0.99425E-03 Markov E=    -387.8698751     t=   526717.4
Qu     128806 E=     -389.7615956299 steps=  759 RMS= 0.66387E-03 Markov E=    -387.8698751     t=   526719.8
Qu     128807 E=     -380.9581419712 steps=  771 RMS= 0.66188E-03 Markov E=    -389.7615956     t=   526722.3
Qu     128808 E=     -389.9098202036 steps=  577 RMS= 0.94296E-03 Markov E=    -389.7615956     t=   526724.1
Qu     128809 E=     -373.2539501164 steps=  725 RMS= 0.84762E-03 Markov E=    -389.9098202     t=   526726.4
Qu     128810 E=     -385.8726302795 steps=  452 RMS= 0.74493E-03 Markov E=    -389.9098202     t=   526727.7
Qu     128811 E=     -389.9097877708 steps=  606 RMS= 0.84936E-03 Markov E=    -389.9098202     t=   526729.5
Qu     128812 E=     -387.3192226054 steps= 1001 RMS= 0.72310E-03 Markov E=    -389.9097878     t=   526733.0
Qu     128813 E=     -389.9098189289 steps=  409 RMS= 0.97979E-03 Markov E=    -389.9097878     t=   526734.0
Qu     128814 E=     -389.7620164814 steps=  497 RMS= 0.96471E-03 Markov E=    -389.9098189     t=   526735.4
Qu     128815 E=     -379.7503654764 steps=  633 RMS= 0.78282E-03 Markov E=    -389.7620165     t=   526737.4
Qu     128816 E=     -389.7614934221 steps=  651 RMS= 0.87902E-03 Markov E=    -389.7620165     t=   526739.4
Qu     128817 E=     2104.3682878410 steps=  603 RMS= 0.88433E-03 Markov E=    -389.7614934     t=   526741.3
Qu     128818 E=     -386.2647748091 steps=  830 RMS= 0.73817E-03 Markov E=    -389.7614934     t=   526744.0
Qu     128819 E=     -388.3555263551 steps=  754 RMS= 0.92948E-03 Markov E=    -389.7614934     t=   526746.6
Qu     128820 E=     -376.4210474341 steps=  963 RMS= 0.73106E-03 Markov E=    -389.7614934     t=   526749.6
Qu     128821 E=     -389.9097723238 steps=  488 RMS= 0.78912E-03 Markov E=    -389.7614934     t=   526751.0
WARNING - Quench  128822  did not converge
Qu     128822 E=  4989621.5644892700 steps=10000 RMS=  3.8949     Markov E=    -389.9097723     t=   526795.5
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench  128823  did not converge
Qu     128823 E= 16303040.3205244400 steps=10000 RMS=  20.575     Markov E=    -389.9097723     t=   526840.6
Qu     128824 E=     -389.9098488664 steps=  584 RMS= 0.99825E-03 Markov E=    -389.9097723     t=   526842.3
Qu     128825 E=     -385.8726295036 steps=  721 RMS= 0.81891E-03 Markov E=    -389.9098489     t=   526844.7
Qu     128826 E=     -383.9318404897 steps=  548 RMS= 0.99453E-03 Markov E=    -389.9098489     t=   526846.4
Qu     128827 E=     -385.8726268912 steps=  476 RMS= 0.83239E-03 Markov E=    -389.9098489     t=   526847.6
Qu     128828 E=     -389.9262125442 steps=  852 RMS= 0.88371E-03 Markov E=    -389.9098489     t=   526850.5
Qu     128829 E=     -381.6214044302 steps=  755 RMS= 0.82693E-03 Markov E=    -389.9262125     t=   526853.0
Qu     128830 E=     -389.7613529443 steps=  427 RMS= 0.96800E-03 Markov E=    -389.9262125     t=   526854.1
Qu     128831 E=     -386.9150886640 steps=  866 RMS= 0.58571E-03 Markov E=    -389.7613529     t=   526857.1
Qu     128832 E=     -379.4983405686 steps=  740 RMS= 0.79510E-03 Markov E=    -389.7613529     t=   526859.5
Qu     128833 E=     -389.2601560889 steps=  688 RMS= 0.99920E-03 Markov E=    -389.7613529     t=   526861.7
WARNING - Quench  128834  did not converge
Qu     128834 E=  1516110.6303833900 steps=10000 RMS= 0.35343     Markov E=    -389.2601561     t=   526907.3
Qu     128835 E=     -389.9983378159 steps=  731 RMS= 0.97289E-03 Markov E=    -389.2601561     t=   526909.7
WARNING - Quench  128836  did not converge
Qu     128836 E=   947264.3283053860 steps=10000 RMS=  8.8824     Markov E=    -389.9983378     t=   526950.7
Qu     128837 E=     -390.9424641730 steps=  799 RMS= 0.91494E-03 Markov E=    -389.9983378     t=   526953.5
Qu     128838 E=     -385.5953392931 steps=  780 RMS= 0.77919E-03 Markov E=    -390.9424642     t=   526956.1
Qu     128839 E=     -392.1109298981 steps=  542 RMS= 0.92964E-03 Markov E=    -390.9424642     t=   526957.8
Qu     128840 E=     -383.9857728225 steps=  505 RMS= 0.65318E-03 Markov E=    -392.1109299     t=   526959.3
Qu     128841 E=     -388.9389566079 steps=  614 RMS= 0.97192E-03 Markov E=    -392.1109299     t=   526961.2
Qu     128842 E=     -390.2331861953 steps=  401 RMS= 0.98051E-03 Markov E=    -392.1109299     t=   526962.3
Qu     128843 E=     -390.2162278163 steps=  464 RMS= 0.97568E-03 Markov E=    -392.1109299     t=   526963.6
Qu     128844 E=     -391.4976827325 steps=  695 RMS= 0.97329E-03 Markov E=    -392.1109299     t=   526965.8
Qu     128845 E=     -388.5593705007 steps=  564 RMS= 0.76491E-03 Markov E=    -391.4976827     t=   526967.4
Qu     128846 E=     -393.8988625598 steps=  491 RMS= 0.86026E-03 Markov E=    -391.4976827     t=   526968.8
Qu     128847 E=     3321.8555161032 steps=  723 RMS= 0.70767E-03 Markov E=    -393.8988626     t=   526971.1
Qu     128848 E=     -390.1346589258 steps=  503 RMS= 0.76171E-03 Markov E=    -393.8988626     t=   526972.6
Qu     128849 E=     -388.6749914943 steps=  754 RMS= 0.90039E-03 Markov E=    -393.8988626     t=   526975.0
Qu     128850 E=     -385.5082275160 steps=  426 RMS= 0.87027E-03 Markov E=    -393.8988626     t=   526976.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     128851 E=     -386.2786697538 steps=  816 RMS= 0.87433E-03 Markov E=    -393.8988626     t=   526978.7
Qu     128852 E=     -389.6884409449 steps=  427 RMS= 0.91913E-03 Markov E=    -393.8988626     t=   526979.8
Qu     128853 E=     -394.5397175885 steps=  422 RMS= 0.77690E-03 Markov E=    -393.8988626     t=   526980.9
WARNING - Quench  128854  did not converge
Qu     128854 E=  1805858.4325492030 steps=10000 RMS= 0.10035     Markov E=    -394.5397176     t=   527023.7
Qu     128855 E=     -394.7279602871 steps= 1103 RMS= 0.47647E-03 Markov E=    -394.5397176     t=   527027.6
Qu     128856 E=     -394.7279271150 steps=  647 RMS= 0.95902E-03 Markov E=    -394.7279603     t=   527029.7
Qu     128857 E=     2100.5995749056 steps= 1221 RMS= 0.82948E-03 Markov E=    -394.7279271     t=   527034.1
Qu     128858 E=     -377.9214883679 steps=  918 RMS= 0.85231E-03 Markov E=    -394.7279271     t=   527037.2
Qu     128859 E=     -394.7001776316 steps=  569 RMS= 0.87420E-03 Markov E=    -394.7279271     t=   527038.9
Qu     128860 E=     -394.5397487949 steps=  495 RMS= 0.99374E-03 Markov E=    -394.7001776     t=   527040.3
Qu     128861 E=     -380.5320447914 steps=  553 RMS= 0.80543E-03 Markov E=    -394.5397488     t=   527041.9
Qu     128862 E=     -394.6997711753 steps= 1187 RMS= 0.84292E-03 Markov E=    -394.5397488     t=   527046.2
Qu     128863 E=     -384.3018566520 steps=  786 RMS= 0.88604E-03 Markov E=    -394.6997712     t=   527048.9
Qu     128864 E=     -391.6189905841 steps=  533 RMS= 0.99375E-03 Markov E=    -394.6997712     t=   527050.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128865  did not converge
Qu     128865 E=     -387.8363998809 steps=  994 RMS= 0.43210E-01 Markov E=    -394.6997712     t=   527053.9
Qu     128866 E=     -391.7504738618 steps=  496 RMS= 0.89165E-03 Markov E=    -394.6997712     t=   527055.3
Qu     128867 E=     -387.6250193515 steps=  629 RMS= 0.85541E-03 Markov E=    -391.7504739     t=   527057.2
Qu     128868 E=     -391.8343445629 steps=  791 RMS= 0.78635E-03 Markov E=    -391.7504739     t=   527059.7
WARNING - Quench  128869  did not converge
Qu     128869 E=   970430.6067656509 steps=10000 RMS= 0.88176     Markov E=    -391.8343446     t=   527102.1
Qu     128870 E=     -391.3495300246 steps=  808 RMS= 0.89969E-03 Markov E=    -391.8343446     t=   527104.7
Qu     128871 E=     -395.9379278892 steps=  860 RMS= 0.88101E-03 Markov E=    -391.8343446     t=   527107.7
Qu     128872 E=     -395.0445233715 steps=  540 RMS= 0.95445E-03 Markov E=    -395.9379279     t=   527109.3
Qu     128873 E=     -395.0444814618 steps=  736 RMS= 0.76753E-03 Markov E=    -395.0445234     t=   527111.7
Qu     128874 E=     -395.0489457183 steps=  957 RMS= 0.81675E-03 Markov E=    -395.0444815     t=   527115.0
Qu     128875 E=     -391.7863813040 steps= 1038 RMS= 0.89430E-03 Markov E=    -395.0489457     t=   527118.8
Qu     128876 E=     2987.7700335832 steps=  808 RMS= 0.81000E-03 Markov E=    -391.7863813     t=   527121.4
Qu     128877 E=     -391.6400403491 steps=  534 RMS= 0.92521E-03 Markov E=    -391.7863813     t=   527123.0
Qu     128878 E=     -391.6400948633 steps=  616 RMS= 0.80847E-03 Markov E=    -391.6400403     t=   527124.8
Qu     128879 E=     -391.6399999711 steps=  317 RMS= 0.90944E-03 Markov E=    -391.6400949     t=   527125.6
Qu     128880 E=     -388.1973391672 steps=  817 RMS= 0.57849E-03 Markov E=    -391.6400000     t=   527128.3
Qu     128881 E=     -384.6095906912 steps=  612 RMS= 0.84577E-03 Markov E=    -388.1973392     t=   527130.2
Qu     128882 E=     -378.0287390795 steps=  879 RMS= 0.72736E-03 Markov E=    -388.1973392     t=   527133.2
Qu     128883 E=     -377.7146660391 steps=  650 RMS= 0.97827E-03 Markov E=    -388.1973392     t=   527135.2
Qu     128884 E=     -387.6210656331 steps=  842 RMS= 0.99367E-03 Markov E=    -388.1973392     t=   527138.1
Qu     128885 E=     -373.2601989070 steps=  993 RMS= 0.93966E-03 Markov E=    -387.6210656     t=   527141.7
Qu     128886 E=     -390.0629348818 steps=  776 RMS= 0.55801E-03 Markov E=    -387.6210656     t=   527144.3
Qu     128887 E=     -393.2373590478 steps=  762 RMS= 0.90691E-03 Markov E=    -390.0629349     t=   527146.8
Qu     128888 E=     -384.6560611265 steps=  620 RMS= 0.69858E-03 Markov E=    -393.2373590     t=   527148.6
Qu     128889 E=     -384.7597950483 steps=  641 RMS= 0.82815E-03 Markov E=    -393.2373590     t=   527150.7
Qu     128890 E=     -373.0763048342 steps= 1157 RMS= 0.90427E-03 Markov E=    -393.2373590     t=   527154.7
Qu     128891 E=     -393.2371923659 steps=  502 RMS= 0.94508E-03 Markov E=    -393.2373590     t=   527156.1
Qu     128892 E=     -387.3718108120 steps=  866 RMS= 0.78851E-03 Markov E=    -393.2371924     t=   527159.0
Qu     128893 E=     -391.8343308836 steps=  743 RMS= 0.80865E-03 Markov E=    -393.2371924     t=   527161.4
Qu     128894 E=     -385.0768957776 steps=  601 RMS= 0.98193E-03 Markov E=    -393.2371924     t=   527163.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128895  did not converge
Qu     128895 E=   419049.0007463573 steps= 5546 RMS= 0.44393E-02 Markov E=    -393.2371924     t=   527186.2
Qu     128896 E=     -393.5462294605 steps=  480 RMS= 0.99550E-03 Markov E=    -393.2371924     t=   527187.5
Qu     128897 E=     -384.9447273954 steps=  597 RMS= 0.97434E-03 Markov E=    -393.5462295     t=   527189.3
Qu     128898 E=     -393.6418524905 steps=  606 RMS= 0.94402E-03 Markov E=    -393.5462295     t=   527191.2
Qu     128899 E=     -390.1391635479 steps=  843 RMS= 0.95673E-03 Markov E=    -393.6418525     t=   527194.0
Qu     128900 E=     -393.6326797793 steps=  975 RMS= 0.99102E-03 Markov E=    -393.6418525     t=   527197.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     128901 E=     3320.2807662812 steps=  677 RMS= 0.98870E-03 Markov E=    -393.6326798     t=   527199.5
Qu     128902 E=     -386.2579565520 steps=  825 RMS= 0.93502E-03 Markov E=    -393.6326798     t=   527202.2
Qu     128903 E=     -390.0627854890 steps=  745 RMS= 0.59497E-03 Markov E=    -393.6326798     t=   527204.6
Qu     128904 E=     -390.9153733959 steps=  536 RMS= 0.96919E-03 Markov E=    -393.6326798     t=   527206.1
WARNING - Quench  128905  did not converge
Qu     128905 E=   969219.7504898310 steps=10000 RMS= 0.50876     Markov E=    -393.6326798     t=   527248.9
Qu     128906 E=     -382.6588918170 steps=  684 RMS= 0.89164E-03 Markov E=    -393.6326798     t=   527251.0
Qu     128907 E=     -393.4119205094 steps=  716 RMS= 0.91025E-03 Markov E=    -393.6326798     t=   527253.4
Qu     128908 E=     -391.0404208623 steps=  687 RMS= 0.89085E-03 Markov E=    -393.4119205     t=   527255.6
Qu     128909 E=     -393.4120086013 steps=  705 RMS= 0.68658E-03 Markov E=    -393.4119205     t=   527257.8
Qu     128910 E=     -387.0370731146 steps=  832 RMS= 0.74748E-03 Markov E=    -393.4120086     t=   527260.6
Qu     128911 E=     -390.9987410608 steps=  615 RMS= 0.95445E-03 Markov E=    -393.4120086     t=   527262.6
Qu     128912 E=     -389.7637393458 steps=  731 RMS= 0.62787E-03 Markov E=    -393.4120086     t=   527264.9
Qu     128913 E=     -392.2977756714 steps=  549 RMS= 0.92063E-03 Markov E=    -393.4120086     t=   527266.5
Qu     128914 E=     -388.7463212743 steps=  772 RMS= 0.85627E-03 Markov E=    -392.2977757     t=   527269.1
Qu     128915 E=     -388.9805743002 steps=  741 RMS= 0.98059E-03 Markov E=    -392.2977757     t=   527271.5
Qu     128916 E=     -389.9227311465 steps=  640 RMS= 0.83636E-03 Markov E=    -392.2977757     t=   527273.5
Qu     128917 E=     -383.0703319413 steps=  876 RMS= 0.84390E-03 Markov E=    -392.2977757     t=   527276.5
Qu     128918 E=     -385.1884267686 steps=  678 RMS= 0.91183E-03 Markov E=    -392.2977757     t=   527278.5
Qu     128919 E=     -388.2437598381 steps=  781 RMS= 0.66663E-03 Markov E=    -392.2977757     t=   527281.2
Qu     128920 E=     -385.9751495961 steps= 1061 RMS= 0.63167E-03 Markov E=    -392.2977757     t=   527284.9
Qu     128921 E=     -390.0262057627 steps=  575 RMS= 0.98741E-03 Markov E=    -392.2977757     t=   527286.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128922  did not converge
Qu     128922 E=   416714.3774234088 steps= 7998 RMS= 0.27021E-02 Markov E=    -392.2977757     t=   527321.1
Qu     128923 E=     -390.7835381235 steps=  845 RMS= 0.67077E-03 Markov E=    -392.2977757     t=   527323.9
Qu     128924 E=     -384.0996689881 steps=  654 RMS= 0.86693E-03 Markov E=    -390.7835381     t=   527325.9
Qu     128925 E=     -389.6588240266 steps=  656 RMS= 0.76591E-03 Markov E=    -390.7835381     t=   527327.9
Qu     128926 E=     -387.6677321643 steps=  957 RMS= 0.90384E-03 Markov E=    -389.6588240     t=   527331.1
Qu     128927 E=     -385.5824257647 steps=  714 RMS= 0.71758E-03 Markov E=    -387.6677322     t=   527333.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  128928  did not converge
Qu     128928 E=     -385.3923818818 steps=  993 RMS= 0.11274     Markov E=    -387.6677322     t=   527336.9
Qu     128929 E=     -383.0786676322 steps=  597 RMS= 0.97062E-03 Markov E=    -387.6677322     t=   527338.7
Qu     128930 E=     -388.4365881693 steps=  611 RMS= 0.93837E-03 Markov E=    -387.6677322     t=   527340.6
Qu     128931 E=     -384.3129559517 steps= 1067 RMS= 0.79981E-03 Markov E=    -388.4365882     t=   527344.3
Qu     128932 E=     -387.8111183811 steps=  883 RMS= 0.89811E-03 Markov E=    -388.4365882     t=   527347.4
Qu     128933 E=     -382.6968713074 steps=  822 RMS= 0.53890E-03 Markov E=    -387.8111184     t=   527350.1
Qu     128934 E=     -381.5934495867 steps=  850 RMS= 0.93896E-03 Markov E=    -387.8111184     t=   527353.1
Qu     128935 E=     -380.7435127192 steps=  754 RMS= 0.87028E-03 Markov E=    -387.8111184     t=   527355.6
Qu     128936 E=     -389.6422395290 steps= 1444 RMS= 0.94569E-03 Markov E=    -387.8111184     t=   527360.8
Qu     128937 E=     -387.4508596995 steps=  552 RMS= 0.92090E-03 Markov E=    -389.6422395     t=   527362.4
Qu     128938 E=     -387.2260798556 steps=  510 RMS= 0.99481E-03 Markov E=    -389.6422395     t=   527363.9
Qu     128939 E=     -389.5779950094 steps=  697 RMS= 0.89306E-03 Markov E=    -389.6422395     t=   527366.1
Qu     128940 E=     -382.3734389319 steps=  391 RMS= 0.99440E-03 Markov E=    -389.5779950     t=   527367.1
Qu     128941 E=     -385.6902478706 steps=  873 RMS= 0.96668E-03 Markov E=    -389.5779950     t=   527369.9
Qu     128942 E=     -381.6305166549 steps=  790 RMS= 0.86312E-03 Markov E=    -389.5779950     t=   527372.5
Qu     128943 E=     -379.5937994457 steps=  921 RMS= 0.62945E-03 Markov E=    -389.5779950     t=   527375.5
Qu     128944 E=     -382.4684204215 steps= 1099 RMS= 0.95135E-03 Markov E=    -389.5779950     t=   527379.4
Qu     128945 E=     -393.7062044603 steps=  392 RMS= 0.83421E-03 Markov E=    -389.5779950     t=   527380.4
Qu     128946 E=     -386.1420548439 steps=  625 RMS= 0.97647E-03 Markov E=    -393.7062045     t=   527382.4
Qu     128947 E=     -384.0168929656 steps=  597 RMS= 0.98437E-03 Markov E=    -393.7062045     t=   527384.2
Qu     128948 E=     -384.4519455605 steps=  741 RMS= 0.91261E-03 Markov E=    -393.7062045     t=   527386.7
WARNING - Quench  128949  did not converge
Qu     128949 E=  2404329.5795095110 steps=10000 RMS=  1.4841     Markov E=    -393.7062045     t=   527429.8
Qu     128950 E=     -379.7288355667 steps=  433 RMS= 0.72777E-03 Markov E=    -393.7062045     t=   527431.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     128951 E=     -389.8084912336 steps=  636 RMS= 0.78463E-03 Markov E=    -393.7062045     t=   527433.0
Qu     128952 E=     -377.1726955604 steps= 1029 RMS= 0.72199E-03 Markov E=    -389.8084912     t=   527436.6
WARNING - Quench  128953  did not converge
Qu     128953 E=   374335.9791746402 steps=10000 RMS=  1.0918     Markov E=    -389.8084912     t=   527476.6
Qu     128954 E=     -383.6258633501 steps=  933 RMS= 0.82476E-03 Markov E=    -389.8084912     t=   527479.8
Qu     128955 E=     -382.6433790526 steps=  887 RMS= 0.61098E-03 Markov E=    -389.8084912     t=   527482.8
Qu     128956 E=     -376.1801613171 steps=  702 RMS= 0.64666E-03 Markov E=    -389.8084912     t=   527485.1
Qu     128957 E=     -384.7369902176 steps=  893 RMS= 0.80676E-03 Markov E=    -389.8084912     t=   527488.1
Qu     128958 E=     -383.8214447083 steps=  895 RMS= 0.53126E-03 Markov E=    -384.7369902     t=   527491.1
Qu     128959 E=     -383.4075388020 steps=  708 RMS= 0.95724E-03 Markov E=    -383.8214447     t=   527493.3
Qu     128960 E=     -379.2429823207 steps=  703 RMS= 0.75738E-03 Markov E=    -383.8214447     t=   527495.5
Qu     128961 E=     -382.2310309865 steps=  748 RMS= 0.81182E-03 Markov E=    -383.8214447     t=   527497.8
Qu     128962 E=     -382.2311127161 steps=  597 RMS= 0.76974E-03 Markov E=    -382.2310310     t=   527499.6
Qu     128963 E=     -382.2468892442 steps=  573 RMS= 0.91834E-03 Markov E=    -382.2311127     t=   527501.2
WARNING - Quench  128964  did not converge
Qu     128964 E=  2326727.8613225690 steps=10000 RMS= 0.73450     Markov E=    -382.2468892     t=   527544.2
Qu     128965 E=     -390.9643994418 steps=  570 RMS= 0.93144E-03 Markov E=    -382.2468892     t=   527546.0
Qu     128966 E=     -388.2711205788 steps=  812 RMS= 0.83130E-03 Markov E=    -390.9643994     t=   527548.7
Qu     128967 E=     -379.5492322115 steps=  935 RMS= 0.89234E-03 Markov E=    -390.9643994     t=   527551.8
Qu     128968 E=     -372.6398215174 steps=  664 RMS= 0.76446E-03 Markov E=    -390.9643994     t=   527553.8
Qu     128969 E=     -382.0536057891 steps=  554 RMS= 0.88971E-03 Markov E=    -390.9643994     t=   527555.5
Qu     128970 E=     -390.9643279987 steps=  400 RMS= 0.98072E-03 Markov E=    -390.9643994     t=   527556.5
Qu     128971 E=     -388.4743822747 steps=  697 RMS= 0.84291E-03 Markov E=    -390.9643280     t=   527558.8
Qu     128972 E=     -390.9723392239 steps=  754 RMS= 0.86884E-03 Markov E=    -390.9643280     t=   527561.2
Qu     128973 E=     -386.6814782632 steps=  728 RMS= 0.46906E-03 Markov E=    -390.9723392     t=   527563.6
Qu     128974 E=     2122.0981422670 steps=  698 RMS= 0.98686E-03 Markov E=    -390.9723392     t=   527565.8
Qu     128975 E=     -390.4280382354 steps=  518 RMS= 0.71685E-03 Markov E=    -390.9723392     t=   527567.3
Qu     128976 E=     -387.1257614654 steps=  639 RMS= 0.97690E-03 Markov E=    -390.9723392     t=   527569.3
Qu     128977 E=     -379.5215939505 steps=  848 RMS= 0.97626E-03 Markov E=    -387.1257615     t=   527572.2
Qu     128978 E=     -377.8033108093 steps=  808 RMS= 0.94533E-03 Markov E=    -387.1257615     t=   527575.0
Qu     128979 E=     -388.2197631258 steps=  546 RMS= 0.91094E-03 Markov E=    -387.1257615     t=   527576.6
WARNING - Quench  128980  did not converge
Qu     128980 E=   926478.8896695039 steps=10000 RMS=  1.0534     Markov E=    -388.2197631     t=   527618.7
Qu     128981 E=     -390.8000762212 steps=  875 RMS= 0.88972E-03 Markov E=    -388.2197631     t=   527621.6
Qu     128982 E=     -389.6076041371 steps=  544 RMS= 0.98558E-03 Markov E=    -390.8000762     t=   527623.2
Qu     128983 E=     -387.8002750773 steps=  755 RMS= 0.77152E-03 Markov E=    -390.8000762     t=   527625.7
Qu     128984 E=     -390.4784544576 steps=  589 RMS= 0.90184E-03 Markov E=    -390.8000762     t=   527627.5
Qu     128985 E=     -379.1938911063 steps=  653 RMS= 0.95522E-03 Markov E=    -390.4784545     t=   527629.5
Qu     128986 E=     -390.4785139582 steps=  548 RMS= 0.98685E-03 Markov E=    -390.4784545     t=   527631.1
Qu     128987 E=     -376.9825087149 steps=  635 RMS= 0.91916E-03 Markov E=    -390.4785140     t=   527633.1
Qu     128988 E=     -385.8900099711 steps=  585 RMS= 0.98898E-03 Markov E=    -390.4785140     t=   527634.9
Qu     128989 E=     -367.0231661753 steps=  744 RMS= 0.64854E-03 Markov E=    -390.4785140     t=   527637.2
Qu     128990 E=     -370.3039043124 steps=  561 RMS= 0.87878E-03 Markov E=    -390.4785140     t=   527638.9
Qu     128991 E=     -386.6494427868 steps=  697 RMS= 0.83205E-03 Markov E=    -390.4785140     t=   527641.1
Qu     128992 E=     -378.3251763656 steps=  764 RMS= 0.91193E-03 Markov E=    -386.6494428     t=   527643.7
Qu     128993 E=     -374.0828985048 steps=  830 RMS= 0.77595E-03 Markov E=    -386.6494428     t=   527646.4
Qu     128994 E=     -378.8005931379 steps=  745 RMS= 0.97272E-03 Markov E=    -386.6494428     t=   527648.9
Qu     128995 E=     -381.4239564263 steps=  872 RMS= 0.97161E-03 Markov E=    -386.6494428     t=   527651.9
Qu     128996 E=     -388.0720896324 steps=  475 RMS= 0.97962E-03 Markov E=    -386.6494428     t=   527653.2
Qu     128997 E=     -388.3353956894 steps=  870 RMS= 0.71584E-03 Markov E=    -388.0720896     t=   527656.1
Qu     128998 E=     -382.9554122725 steps=  671 RMS= 0.73093E-03 Markov E=    -388.3353957     t=   527658.2
Qu     128999 E=     -388.3325210112 steps=  685 RMS= 0.80080E-03 Markov E=    -388.3353957     t=   527660.3
Qu     129000 E=     -388.3326927863 steps=  551 RMS= 0.95900E-03 Markov E=    -388.3325210     t=   527661.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     129001 E=     -371.9113533904 steps=  788 RMS= 0.72609E-03 Markov E=    -388.3326928     t=   527664.5
Qu     129002 E=     -384.0677415436 steps=  820 RMS= 0.98189E-03 Markov E=    -388.3326928     t=   527667.2
Qu     129003 E=     -382.4672026510 steps=  622 RMS= 0.98801E-03 Markov E=    -388.3326928     t=   527669.1
Qu     129004 E=     -386.1658046382 steps=  898 RMS= 0.87451E-03 Markov E=    -388.3326928     t=   527672.1
Qu     129005 E=     -386.8123356522 steps=  456 RMS= 0.89490E-03 Markov E=    -388.3326928     t=   527673.3
Qu     129006 E=     -390.4848055260 steps=  907 RMS= 0.73397E-03 Markov E=    -388.3326928     t=   527676.4
Qu     129007 E=     -371.1605101341 steps=  756 RMS= 0.85366E-03 Markov E=    -390.4848055     t=   527678.8
Qu     129008 E=     -384.9904827230 steps=  674 RMS= 0.86200E-03 Markov E=    -390.4848055     t=   527680.9
Qu     129009 E=     -388.3132827541 steps=  464 RMS= 0.70336E-03 Markov E=    -390.4848055     t=   527682.1
Qu     129010 E=     -386.9903851819 steps=  520 RMS= 0.87384E-03 Markov E=    -390.4848055     t=   527683.6
WARNING - Quench  129011  did not converge
Qu     129011 E=   974707.4767771640 steps=10000 RMS=  6.9053     Markov E=    -390.4848055     t=   527725.2
Qu     129012 E=     -388.9065497678 steps=  845 RMS= 0.92902E-03 Markov E=    -390.4848055     t=   527728.1
Qu     129013 E=     -379.3709510595 steps=  586 RMS= 0.92238E-03 Markov E=    -390.4848055     t=   527729.8
Qu     129014 E=     -388.2001945286 steps=  593 RMS= 0.79887E-03 Markov E=    -390.4848055     t=   527731.6
Qu     129015 E=     -382.3549818066 steps=  568 RMS= 0.95850E-03 Markov E=    -390.4848055     t=   527733.3
Qu     129016 E=     -391.6276702974 steps=  902 RMS= 0.91151E-03 Markov E=    -390.4848055     t=   527736.4
Qu     129017 E=     -391.3042772837 steps=  476 RMS= 0.87786E-03 Markov E=    -391.6276703     t=   527737.7
Qu     129018 E=     -391.4355532841 steps=  897 RMS= 0.85095E-03 Markov E=    -391.6276703     t=   527740.8
Qu     129019 E=     -395.8885431722 steps=  626 RMS= 0.97314E-03 Markov E=    -391.6276703     t=   527742.8
Qu     129020 E=     -395.8951831090 steps=  525 RMS= 0.93790E-03 Markov E=    -395.8885432     t=   527744.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129021  did not converge
Qu     129021 E=     -389.6619618396 steps=  997 RMS=  3328.9     Markov E=    -395.8951831     t=   527747.8
Qu     129022 E=     -395.8538831216 steps=  784 RMS= 0.80157E-03 Markov E=    -395.8951831     t=   527750.4
Qu     129023 E=     -395.8885607115 steps=  473 RMS= 0.84836E-03 Markov E=    -395.8538831     t=   527751.7
Qu     129024 E=     -375.1883499005 steps=  685 RMS= 0.99384E-03 Markov E=    -395.8885607     t=   527753.8
Qu     129025 E=     -390.3234312575 steps=  807 RMS= 0.66991E-03 Markov E=    -395.8885607     t=   527756.5
Qu     129026 E=     -390.3217127608 steps=  746 RMS= 0.98817E-03 Markov E=    -395.8885607     t=   527758.9
Qu     129027 E=     -395.5988508752 steps=  583 RMS= 0.86147E-03 Markov E=    -395.8885607     t=   527760.7
Qu     129028 E=     -396.9271589365 steps=  676 RMS= 0.91521E-03 Markov E=    -395.5988509     t=   527762.9
WARNING - Quench  129029  did not converge
Qu     129029 E=  1066084.1547426440 steps=10000 RMS=  2.9920     Markov E=    -396.9271589     t=   527805.0
Qu     129030 E=     -393.6412276354 steps=  750 RMS= 0.81106E-03 Markov E=    -396.9271589     t=   527807.6
Qu     129031 E=     -391.3524769682 steps=  954 RMS= 0.65465E-03 Markov E=    -396.9271589     t=   527810.9
Qu     129032 E=     -396.9142260112 steps=  571 RMS= 0.90951E-03 Markov E=    -396.9271589     t=   527812.6
Qu     129033 E=     -396.9254151549 steps=  677 RMS= 0.96062E-03 Markov E=    -396.9142260     t=   527814.8
Qu     129034 E=     -393.7633881168 steps=  825 RMS= 0.87278E-03 Markov E=    -396.9254152     t=   527817.7
Qu     129035 E=     -396.9130684357 steps=  529 RMS= 0.67441E-03 Markov E=    -396.9254152     t=   527819.2
Qu     129036 E=     -390.3777892772 steps=  815 RMS= 0.93675E-03 Markov E=    -396.9130684     t=   527822.1
Qu     129037 E=     -395.6545561993 steps=  614 RMS= 0.68173E-03 Markov E=    -396.9130684     t=   527824.0
Qu     129038 E=     -397.3192070808 steps=  653 RMS= 0.95854E-03 Markov E=    -396.9130684     t=   527826.1
Qu     129039 E=     -385.2978426274 steps=  508 RMS= 0.96197E-03 Markov E=    -397.3192071     t=   527827.6
Qu     129040 E=     -397.3189017526 steps=  598 RMS= 0.93355E-03 Markov E=    -397.3192071     t=   527829.5
Qu     129041 E=     -383.0251346956 steps=  691 RMS= 0.97986E-03 Markov E=    -397.3189018     t=   527831.7
Qu     129042 E=     -396.8270593637 steps=  781 RMS= 0.98021E-03 Markov E=    -397.3189018     t=   527834.3
Qu     129043 E=     -381.3116522896 steps=  767 RMS= 0.82593E-03 Markov E=    -396.8270594     t=   527836.8
Qu     129044 E=     -388.1811840346 steps= 1147 RMS= 0.79024E-03 Markov E=    -396.8270594     t=   527840.9
Qu     129045 E=     -395.7552664842 steps=  825 RMS= 0.60056E-03 Markov E=    -396.8270594     t=   527843.6
Qu     129046 E=     -398.3736144564 steps=  772 RMS= 0.94336E-03 Markov E=    -396.8270594     t=   527846.2
Qu     129047 E=     -392.6236293886 steps=  640 RMS= 0.91885E-03 Markov E=    -398.3736145     t=   527848.3
Qu     129048 E=     -398.3736995607 steps=  732 RMS= 0.32240E-03 Markov E=    -398.3736145     t=   527850.7
Qu     129049 E=     -397.5492159335 steps=  608 RMS= 0.96657E-03 Markov E=    -398.3736996     t=   527852.7
Qu     129050 E=     -385.5973534899 steps=  840 RMS= 0.95014E-03 Markov E=    -397.5492159     t=   527855.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     129051 E=     -398.0069247073 steps=  609 RMS= 0.98963E-03 Markov E=    -397.5492159     t=   527857.6
Qu     129052 E=     -397.1221534155 steps=  820 RMS= 0.87308E-03 Markov E=    -398.0069247     t=   527860.4
Qu     129053 E=     -388.2217188564 steps=  972 RMS= 0.64242E-03 Markov E=    -398.0069247     t=   527863.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129054  did not converge
Qu     129054 E=   404896.5650757695 steps= 6870 RMS= 0.34284E-02 Markov E=    -398.0069247     t=   527894.8
Qu     129055 E=     -395.4675354079 steps= 1026 RMS= 0.66713E-03 Markov E=    -398.0069247     t=   527898.4
Qu     129056 E=     -398.0694741569 steps=  813 RMS= 0.85293E-03 Markov E=    -398.0069247     t=   527901.1
Qu     129057 E=     -397.5135136950 steps=  898 RMS= 0.81940E-03 Markov E=    -398.0694742     t=   527904.3
WARNING - Quench  129058  did not converge
Qu     129058 E=   426807.7018806317 steps=10000 RMS= 0.64311     Markov E=    -398.0694742     t=   527948.8
Qu     129059 E=     -397.9535116528 steps=  655 RMS= 0.94033E-03 Markov E=    -398.0694742     t=   527950.9
Qu     129060 E=     -384.3410507804 steps=  915 RMS= 0.90436E-03 Markov E=    -397.9535117     t=   527954.1
Qu     129061 E=     -374.9096454818 steps=  500 RMS= 0.93508E-03 Markov E=    -397.9535117     t=   527955.6
Qu     129062 E=     -394.5799922003 steps=  521 RMS= 0.95445E-03 Markov E=    -397.9535117     t=   527957.2
Qu     129063 E=     -388.1808797193 steps=  666 RMS= 0.99183E-03 Markov E=    -394.5799922     t=   527959.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129064  did not converge
Qu     129064 E=  1506784.2330918320 steps= 9623 RMS= 0.16416E-01 Markov E=    -394.5799922     t=   528002.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129065  did not converge
Qu     129065 E=   403350.3870001261 steps= 8226 RMS= 0.28259E-02 Markov E=    -394.5799922     t=   528038.5
Qu     129066 E=     -385.2946000422 steps=  591 RMS= 0.93381E-03 Markov E=    -394.5799922     t=   528040.4
Qu     129067 E=     -395.0395869333 steps=  400 RMS= 0.98435E-03 Markov E=    -394.5799922     t=   528041.4
Qu     129068 E=     -395.0396352765 steps=  547 RMS= 0.93438E-03 Markov E=    -395.0395869     t=   528043.1
Qu     129069 E=     -386.0264209929 steps=  410 RMS= 0.91840E-03 Markov E=    -395.0396353     t=   528044.2
Qu     129070 E=     -398.6140966272 steps=  560 RMS= 0.71461E-03 Markov E=    -395.0396353     t=   528045.9
Qu     129071 E=     -398.6146921804 steps=  516 RMS= 0.99019E-03 Markov E=    -398.6140966     t=   528047.4
Qu     129072 E=     -387.3668250453 steps=  583 RMS= 0.96335E-03 Markov E=    -398.6146922     t=   528049.2
WARNING - Quench  129073  did not converge
Qu     129073 E=   405896.5660437624 steps=10000 RMS= 0.42812E-01 Markov E=    -398.6146922     t=   528092.9
Qu     129074 E=     -391.9492309876 steps=  439 RMS= 0.84697E-03 Markov E=    -398.6146922     t=   528094.1
Qu     129075 E=     -398.6139842111 steps= 1232 RMS= 0.64831E-03 Markov E=    -398.6146922     t=   528098.5
Qu     129076 E=     -398.1033199933 steps=  491 RMS= 0.99829E-03 Markov E=    -398.6139842     t=   528099.9
Qu     129077 E=     -388.5823524619 steps=  968 RMS= 0.76986E-03 Markov E=    -398.6139842     t=   528103.3
Qu     129078 E=     -397.7413524385 steps=  523 RMS= 0.96343E-03 Markov E=    -398.6139842     t=   528104.9
Qu     129079 E=     -374.8980756638 steps=  697 RMS= 0.62189E-03 Markov E=    -398.6139842     t=   528107.2
Qu     129080 E=     -396.4555443395 steps=  590 RMS= 0.85620E-03 Markov E=    -398.6139842     t=   528109.1
Qu     129081 E=     -383.3538454653 steps=  648 RMS= 0.78267E-03 Markov E=    -398.6139842     t=   528111.1
Qu     129082 E=     -396.4297699319 steps=  751 RMS= 0.84847E-03 Markov E=    -398.6139842     t=   528113.6
Qu     129083 E=     -376.7474480960 steps=  707 RMS= 0.81184E-03 Markov E=    -398.6139842     t=   528115.9
Qu     129084 E=     -393.4910139247 steps=  600 RMS= 0.95297E-03 Markov E=    -398.6139842     t=   528117.8
Qu     129085 E=     -392.9203601153 steps=  587 RMS= 0.78388E-03 Markov E=    -398.6139842     t=   528119.6
WARNING - Quench  129086  did not converge
Qu     129086 E=   930722.9429785978 steps=10000 RMS=  5.1662     Markov E=    -398.6139842     t=   528162.8
Qu     129087 E=     -398.6149886520 steps=  762 RMS= 0.76444E-03 Markov E=    -398.6139842     t=   528165.4
Qu     129088 E=     -388.7745141064 steps=  695 RMS= 0.92702E-03 Markov E=    -398.6149887     t=   528167.6
Qu     129089 E=     -398.6138360902 steps=  373 RMS= 0.86846E-03 Markov E=    -398.6149887     t=   528168.6
Qu     129090 E=     -379.8884894302 steps=  545 RMS= 0.82780E-03 Markov E=    -398.6138361     t=   528170.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129091  did not converge
Qu     129091 E=     -392.8618780057 steps=  996 RMS=  6.1341     Markov E=    -398.6138361     t=   528173.7
Qu     129092 E=     -386.7305108033 steps=  625 RMS= 0.87795E-03 Markov E=    -398.6138361     t=   528175.8
Qu     129093 E=     -399.6426548173 steps=  679 RMS= 0.71164E-03 Markov E=    -398.6138361     t=   528178.0
Qu     129094 E=     -383.0886049942 steps=  651 RMS= 0.99969E-03 Markov E=    -399.6426548     t=   528180.0
Qu     129095 E=     -395.7537355095 steps=  453 RMS= 0.96917E-03 Markov E=    -399.6426548     t=   528181.3
Qu     129096 E=     -386.5268935728 steps=  472 RMS= 0.79650E-03 Markov E=    -399.6426548     t=   528182.6
Qu     129097 E=     -382.9151167465 steps=  632 RMS= 0.90215E-03 Markov E=    -399.6426548     t=   528184.5
WARNING - Quench  129098  did not converge
Qu     129098 E=  1044796.0205707060 steps=10000 RMS=  2.8983     Markov E=    -399.6426548     t=   528227.9
Qu     129099 E=     -385.7904969583 steps=  739 RMS= 0.92205E-03 Markov E=    -399.6426548     t=   528230.4
Qu     129100 E=     -399.6399821147 steps=  745 RMS= 0.60021E-03 Markov E=    -399.6426548     t=   528232.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     129101 E=     -399.6426483179 steps=  673 RMS= 0.84018E-03 Markov E=    -399.6399821     t=   528235.1
Qu     129102 E=     -394.9298798314 steps=  590 RMS= 0.92421E-03 Markov E=    -399.6426483     t=   528237.0
Qu     129103 E=     -386.8587892843 steps=  629 RMS= 0.84860E-03 Markov E=    -399.6426483     t=   528239.0
Qu     129104 E=     -395.6072334514 steps=  655 RMS= 0.96718E-03 Markov E=    -399.6426483     t=   528241.1
Qu     129105 E=     -384.6892864960 steps=  674 RMS= 0.99127E-03 Markov E=    -399.6426483     t=   528243.3
Qu     129106 E=     -390.7450996259 steps=  598 RMS= 0.80673E-03 Markov E=    -399.6426483     t=   528245.2
Qu     129107 E=     -381.6493494263 steps=  936 RMS= 0.71819E-03 Markov E=    -399.6426483     t=   528248.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129108  did not converge
Qu     129108 E=   416132.5505744892 steps= 8395 RMS= 0.18596E-01 Markov E=    -399.6426483     t=   528285.6
Qu     129109 E=     -399.6426225512 steps=  338 RMS= 0.82603E-03 Markov E=    -399.6426483     t=   528286.5
Qu     129110 E=     -394.5651866787 steps=  524 RMS= 0.72216E-03 Markov E=    -399.6426226     t=   528288.0
Qu     129111 E=     -400.6731271203 steps=  490 RMS= 0.95289E-03 Markov E=    -399.6426226     t=   528289.5
Qu     129112 E=     -399.2493631074 steps=  903 RMS= 0.88630E-03 Markov E=    -400.6731271     t=   528292.7
Qu     129113 E=     -400.6731522988 steps=  671 RMS= 0.62745E-03 Markov E=    -400.6731271     t=   528294.9
Qu     129114 E=     -400.6730997920 steps=  404 RMS= 0.99117E-03 Markov E=    -400.6731523     t=   528296.0
Qu     129115 E=     -396.4337142130 steps=  564 RMS= 0.61213E-03 Markov E=    -400.6730998     t=   528297.8
Qu     129116 E=     -394.5444034312 steps=  478 RMS= 0.99278E-03 Markov E=    -400.6730998     t=   528299.1
Qu     129117 E=     -400.5567752427 steps=  820 RMS= 0.93781E-03 Markov E=    -400.6730998     t=   528301.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129118  did not converge
Qu     129118 E=     -391.8658803221 steps=  957 RMS= 0.53624E+06 Markov E=    -400.5567752     t=   528305.3
Qu     129119 E=     -400.6900205628 steps=  759 RMS= 0.97009E-03 Markov E=    -400.5567752     t=   528308.0
Qu     129120 E=     -393.2528480135 steps=  524 RMS= 0.98135E-03 Markov E=    -400.6900206     t=   528309.6
Qu     129121 E=     -400.6731187385 steps=  450 RMS= 0.88265E-03 Markov E=    -400.6900206     t=   528310.8
Qu     129122 E=     -389.7040248528 steps=  503 RMS= 0.92780E-03 Markov E=    -400.6731187     t=   528312.2
Qu     129123 E=     -386.0384800227 steps= 1165 RMS= 0.90866E-03 Markov E=    -400.6731187     t=   528316.6
Qu     129124 E=     -394.0993039859 steps=  610 RMS= 0.98908E-03 Markov E=    -400.6731187     t=   528318.5
Qu     129125 E=     -389.7901485441 steps=  540 RMS= 0.87022E-03 Markov E=    -400.6731187     t=   528320.2
Qu     129126 E=     -385.2054301694 steps=  827 RMS= 0.89396E-03 Markov E=    -400.6731187     t=   528323.0
Qu     129127 E=     -384.0845040428 steps=  684 RMS= 0.70413E-03 Markov E=    -400.6731187     t=   528325.2
Qu     129128 E=     -400.6730397065 steps=  410 RMS= 0.85641E-03 Markov E=    -400.6731187     t=   528326.3
Qu     129129 E=     -387.9592761558 steps=  840 RMS= 0.91073E-03 Markov E=    -400.6730397     t=   528329.1
Qu     129130 E=     -395.7853163133 steps=  704 RMS= 0.76547E-03 Markov E=    -400.6730397     t=   528331.5
Qu     129131 E=     -388.8425510675 steps=  698 RMS= 0.74986E-03 Markov E=    -400.6730397     t=   528333.8
Qu     129132 E=     -398.2551265307 steps=  596 RMS= 0.96271E-03 Markov E=    -400.6730397     t=   528335.7
Qu     129133 E=     -390.9196092822 steps=  901 RMS= 0.75068E-03 Markov E=    -400.6730397     t=   528338.9
Qu     129134 E=     -400.6730722179 steps=  453 RMS= 0.95602E-03 Markov E=    -400.6730397     t=   528340.1
Qu     129135 E=     -391.7645766248 steps=  750 RMS= 0.85447E-03 Markov E=    -400.6730722     t=   528342.7
Qu     129136 E=     -396.0615636176 steps=  387 RMS= 0.82389E-03 Markov E=    -400.6730722     t=   528343.7
Qu     129137 E=     -400.6731439668 steps=  451 RMS= 0.85117E-03 Markov E=    -400.6730722     t=   528344.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129138  did not converge
Qu     129138 E=   426802.8633651670 steps= 7243 RMS= 0.39239E-02 Markov E=    -400.6731440     t=   528377.3
Qu     129139 E=     -400.6731152470 steps=  468 RMS= 0.86102E-03 Markov E=    -400.6731440     t=   528378.6
Qu     129140 E=     -393.7507716989 steps=  626 RMS= 0.92252E-03 Markov E=    -400.6731152     t=   528380.6
Qu     129141 E=     -386.1040873261 steps=  835 RMS= 0.88880E-03 Markov E=    -400.6731152     t=   528383.3
Qu     129142 E=     -400.7105286978 steps=  517 RMS= 0.98430E-03 Markov E=    -400.6731152     t=   528384.8
Qu     129143 E=     -392.7194416488 steps=  930 RMS= 0.96976E-03 Markov E=    -400.7105287     t=   528388.1
Qu     129144 E=     -383.2493913851 steps=  547 RMS= 0.89348E-03 Markov E=    -400.7105287     t=   528389.7
Qu     129145 E=     -387.8172304120 steps=  765 RMS= 0.85940E-03 Markov E=    -400.7105287     t=   528392.3
Qu     129146 E=     -400.8109465557 steps=  669 RMS= 0.99045E-03 Markov E=    -400.7105287     t=   528394.6
Qu     129147 E=     -400.6731418590 steps=  434 RMS= 0.91574E-03 Markov E=    -400.8109466     t=   528395.8
Qu     129148 E=     2975.1943099165 steps=  645 RMS= 0.90021E-03 Markov E=    -400.6731419     t=   528397.9
Qu     129149 E=     -381.8827269354 steps=  602 RMS= 0.73821E-03 Markov E=    -400.6731419     t=   528399.9
Qu     129150 E=     -370.5306851692 steps=  728 RMS= 0.89426E-03 Markov E=    -400.6731419     t=   528402.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     129151 E=     -393.7140857344 steps= 1269 RMS= 0.77335E-03 Markov E=    -400.6731419     t=   528407.0
Qu     129152 E=     -397.7610968092 steps=  469 RMS= 0.88141E-03 Markov E=    -400.6731419     t=   528408.3
Qu     129153 E=     -397.7611848148 steps= 1351 RMS= 0.94275E-03 Markov E=    -397.7610968     t=   528413.5
Qu     129154 E=     -393.1461171849 steps=  542 RMS= 0.96347E-03 Markov E=    -397.7611848     t=   528415.2
Qu     129155 E=     -397.7611655520 steps=  493 RMS= 0.80502E-03 Markov E=    -397.7611848     t=   528416.7
Qu     129156 E=     -397.7611235567 steps=  847 RMS= 0.87978E-03 Markov E=    -397.7611656     t=   528419.7
Qu     129157 E=     -396.2731787450 steps=  675 RMS= 0.83549E-03 Markov E=    -397.7611236     t=   528422.0
WARNING - Quench  129158  did not converge
Qu     129158 E=  1006234.0092102980 steps=10000 RMS=  4.9720     Markov E=    -397.7611236     t=   528465.1
Qu     129159 E=     -394.5967802332 steps=  727 RMS= 0.91679E-03 Markov E=    -397.7611236     t=   528467.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129160  did not converge
Qu     129160 E=   413686.8908442209 steps= 8291 RMS= 0.67049E-02 Markov E=    -394.5967802     t=   528503.0
Qu     129161 E=     -380.9412781674 steps=  790 RMS= 0.80945E-03 Markov E=    -394.5967802     t=   528505.7
Qu     129162 E=     -389.3859463034 steps=  407 RMS= 0.95590E-03 Markov E=    -394.5967802     t=   528506.8
Qu     129163 E=     -388.0668575049 steps=  505 RMS= 0.92829E-03 Markov E=    -394.5967802     t=   528508.2
Qu     129164 E=     -392.6672013123 steps=  571 RMS= 0.97461E-03 Markov E=    -394.5967802     t=   528510.0
Qu     129165 E=     -396.6695020325 steps= 1308 RMS= 0.77849E-03 Markov E=    -394.5967802     t=   528514.8
Qu     129166 E=     -378.2611038966 steps=  764 RMS= 0.78100E-03 Markov E=    -396.6695020     t=   528517.2
Qu     129167 E=     -392.8213859882 steps=  500 RMS= 0.99303E-03 Markov E=    -396.6695020     t=   528518.7
Qu     129168 E=     -373.7402205345 steps=  638 RMS= 0.97291E-03 Markov E=    -396.6695020     t=   528520.7
Qu     129169 E=     -396.5719888897 steps=  832 RMS= 0.98447E-03 Markov E=    -396.6695020     t=   528523.6
Qu     129170 E=     -379.6011479252 steps=  750 RMS= 0.99108E-03 Markov E=    -396.5719889     t=   528526.1
Qu     129171 E=     -396.5721531921 steps=  468 RMS= 0.86745E-03 Markov E=    -396.5719889     t=   528527.4
Qu     129172 E=     -396.5721651022 steps=  624 RMS= 0.93006E-03 Markov E=    -396.5721532     t=   528529.4
Qu     129173 E=     -396.5721527382 steps=  379 RMS= 0.89706E-03 Markov E=    -396.5721651     t=   528530.4
Qu     129174 E=     -383.0886660531 steps=  640 RMS= 0.91064E-03 Markov E=    -396.5721527     t=   528532.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129175  did not converge
Qu     129175 E=   414331.0399646660 steps= 9736 RMS= 0.31370E-02 Markov E=    -396.5721527     t=   528574.9
Qu     129176 E=     -396.5721660506 steps=  547 RMS= 0.74446E-03 Markov E=    -396.5721527     t=   528576.6
Qu     129177 E=     -387.3886628300 steps=  600 RMS= 0.82254E-03 Markov E=    -396.5721661     t=   528578.5
Qu     129178 E=     -394.8780020666 steps=  769 RMS= 0.91946E-03 Markov E=    -396.5721661     t=   528581.1
Qu     129179 E=     -396.5794144316 steps=  683 RMS= 0.83426E-03 Markov E=    -396.5721661     t=   528583.4
Qu     129180 E=     -391.4311208400 steps=  782 RMS= 0.83465E-03 Markov E=    -396.5794144     t=   528586.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129181  did not converge
Qu     129181 E=     -370.8406701712 steps=  988 RMS= 0.34863E-01 Markov E=    -396.5794144     t=   528589.7
Qu     129182 E=     -395.6803309815 steps=  600 RMS= 0.91081E-03 Markov E=    -396.5794144     t=   528591.6
Qu     129183 E=     -375.4290308998 steps= 1002 RMS= 0.94328E-03 Markov E=    -395.6803310     t=   528594.9
Qu     129184 E=     -392.0391837196 steps=  620 RMS= 0.74969E-03 Markov E=    -395.6803310     t=   528596.9
Qu     129185 E=     -384.2258957757 steps=  943 RMS= 0.68666E-03 Markov E=    -395.6803310     t=   528600.1
Qu     129186 E=     -391.4729164599 steps=  715 RMS= 0.90501E-03 Markov E=    -395.6803310     t=   528602.5
Qu     129187 E=     -394.0361466315 steps= 1135 RMS= 0.76890E-03 Markov E=    -395.6803310     t=   528606.7
WARNING - Quench  129188  did not converge
Qu     129188 E=  1455808.0587048340 steps=10000 RMS=  9.0857     Markov E=    -395.6803310     t=   528649.3
Qu     129189 E=     -393.1196864716 steps=  635 RMS= 0.92491E-03 Markov E=    -395.6803310     t=   528651.4
Qu     129190 E=     -374.8656495830 steps=  793 RMS= 0.64447E-03 Markov E=    -393.1196865     t=   528654.0
Qu     129191 E=     -399.1890363112 steps=  394 RMS= 0.90443E-03 Markov E=    -393.1196865     t=   528655.1
Qu     129192 E=     -397.3860927391 steps=  528 RMS= 0.94234E-03 Markov E=    -399.1890363     t=   528656.7
WARNING - Quench  129193  did not converge
Qu     129193 E=  1059357.8628033610 steps=10000 RMS= 0.44618     Markov E=    -397.3860927     t=   528700.9
Qu     129194 E=     -386.6670713441 steps=  734 RMS= 0.75322E-03 Markov E=    -397.3860927     t=   528703.3
Qu     129195 E=     -398.7285232010 steps=  718 RMS= 0.96126E-03 Markov E=    -397.3860927     t=   528705.8
Qu     129196 E=     -398.8685583588 steps=  529 RMS= 0.99350E-03 Markov E=    -398.7285232     t=   528707.4
Qu     129197 E=     -396.8809515553 steps=  404 RMS= 0.67133E-03 Markov E=    -398.8685584     t=   528708.5
Qu     129198 E=     -398.0967290088 steps=  377 RMS= 0.84106E-03 Markov E=    -396.8809516     t=   528709.6
Qu     129199 E=     -398.0967345033 steps=  429 RMS= 0.86525E-03 Markov E=    -398.0967290     t=   528710.8
Qu     129200 E=     -388.3925972485 steps=  626 RMS= 0.96187E-03 Markov E=    -398.0967345     t=   528712.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     129201 E=     -398.0967299659 steps=  431 RMS= 0.78350E-03 Markov E=    -398.0967345     t=   528714.1
Qu     129202 E=     -383.9257447008 steps=  840 RMS= 0.94049E-03 Markov E=    -398.0967300     t=   528717.0
Qu     129203 E=     -379.2826419195 steps=  768 RMS= 0.85538E-03 Markov E=    -398.0967300     t=   528719.6
Qu     129204 E=     -385.4358392873 steps=  848 RMS= 0.89769E-03 Markov E=    -398.0967300     t=   528722.6
Qu     129205 E=     -389.6268756479 steps=  715 RMS= 0.93527E-03 Markov E=    -398.0967300     t=   528725.0
Qu     129206 E=     -402.1344211178 steps=  677 RMS= 0.98652E-03 Markov E=    -398.0967300     t=   528727.2
Qu     129207 E=     -402.1343982534 steps=  360 RMS= 0.91516E-03 Markov E=    -402.1344211     t=   528728.2
Qu     129208 E=     -399.4881779908 steps=  743 RMS= 0.89824E-03 Markov E=    -402.1343983     t=   528730.8
Qu     129209 E=     -380.1249412411 steps=  935 RMS= 0.99203E-03 Markov E=    -399.4881780     t=   528734.1
Qu     129210 E=     -395.4155590714 steps= 1227 RMS= 0.94620E-03 Markov E=    -399.4881780     t=   528738.7
Qu     129211 E=     -392.4631020755 steps=  576 RMS= 0.81051E-03 Markov E=    -395.4155591     t=   528740.5
Qu     129212 E=     -392.5713799565 steps=  638 RMS= 0.90446E-03 Markov E=    -395.4155591     t=   528742.5
Qu     129213 E=     -382.5599266454 steps=  987 RMS= 0.91052E-03 Markov E=    -395.4155591     t=   528746.1
Qu     129214 E=     -394.3841767492 steps=  656 RMS= 0.62825E-03 Markov E=    -395.4155591     t=   528748.2
Qu     129215 E=     -388.0642323452 steps= 1177 RMS= 0.75215E-03 Markov E=    -395.4155591     t=   528752.6
Qu     129216 E=     3289.5483893799 steps=  960 RMS= 0.79491E-03 Markov E=    -395.4155591     t=   528756.9
Qu     129217 E=     -395.4154550923 steps=  724 RMS= 0.73110E-03 Markov E=    -395.4155591     t=   528759.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129218  did not converge
Qu     129218 E=     -391.0144483835 steps=  995 RMS=  33172.     Markov E=    -395.4154551     t=   528764.3
Qu     129219 E=     -395.4155199425 steps=  811 RMS= 0.79284E-03 Markov E=    -395.4154551     t=   528767.7
Qu     129220 E=     -386.5639289288 steps=  647 RMS= 0.96875E-03 Markov E=    -395.4155199     t=   528770.1
Qu     129221 E=     -388.9531492004 steps=  735 RMS= 0.88657E-03 Markov E=    -395.4155199     t=   528773.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129222  did not converge
Qu     129222 E=     -392.9070671736 steps=  996 RMS= 0.41926E-02 Markov E=    -395.4155199     t=   528777.5
Qu     129223 E=     -396.7475384591 steps=  704 RMS= 0.88674E-03 Markov E=    -392.9070672     t=   528780.3
Qu     129224 E=     -391.6570050117 steps=  609 RMS= 0.73410E-03 Markov E=    -396.7475385     t=   528782.7
Qu     129225 E=     -396.3063357229 steps=  989 RMS= 0.95534E-03 Markov E=    -396.7475385     t=   528787.2
Qu     129226 E=     -390.1119475791 steps=  653 RMS= 0.96327E-03 Markov E=    -396.3063357     t=   528789.7
Qu     129227 E=     -393.0979250305 steps=  654 RMS= 0.93605E-03 Markov E=    -396.3063357     t=   528792.3
Qu     129228 E=   426573.6463610678 steps= 9116 RMS= 0.64981E-03 Markov E=    -396.3063357     t=   528844.4
Qu     129229 E=     -397.2119108591 steps=  571 RMS= 0.99868E-03 Markov E=    -396.3063357     t=   528846.5
Qu     129230 E=     -393.3967773728 steps=  816 RMS= 0.82407E-03 Markov E=    -397.2119109     t=   528849.8
Qu     129231 E=     -390.4990940213 steps=  691 RMS= 0.81783E-03 Markov E=    -397.2119109     t=   528852.4
Qu     129232 E=     2978.9727963553 steps=  645 RMS= 0.89297E-03 Markov E=    -397.2119109     t=   528855.0
Qu     129233 E=     -396.7615088888 steps=  687 RMS= 0.85725E-03 Markov E=    -397.2119109     t=   528857.8
Qu     129234 E=     -389.3252941998 steps=  798 RMS= 0.62023E-03 Markov E=    -397.2119109     t=   528861.0
Qu     129235 E=     -396.7616054868 steps=  712 RMS= 0.75389E-03 Markov E=    -397.2119109     t=   528863.9
Qu     129236 E=     -393.9534551356 steps=  605 RMS= 0.98360E-03 Markov E=    -396.7616055     t=   528866.2
Qu     129237 E=     -396.7714597401 steps=  742 RMS= 0.67053E-03 Markov E=    -396.7616055     t=   528869.2
Qu     129238 E=     -388.6109238245 steps=  542 RMS= 0.78525E-03 Markov E=    -396.7714597     t=   528871.2
Qu     129239 E=     -391.9573799290 steps=  855 RMS= 0.96065E-03 Markov E=    -396.7714597     t=   528874.9
Qu     129240 E=     -396.7616317216 steps=  430 RMS= 0.89619E-03 Markov E=    -396.7714597     t=   528876.3
Qu     129241 E=     -385.8545553433 steps=  549 RMS= 0.89443E-03 Markov E=    -396.7616317     t=   528878.3
Qu     129242 E=     -396.7615383300 steps=  767 RMS= 0.80920E-03 Markov E=    -396.7616317     t=   528881.5
Qu     129243 E=     -391.4327679556 steps=  768 RMS= 0.91101E-03 Markov E=    -396.7615383     t=   528884.7
Qu     129244 E=     -392.4185677236 steps=  738 RMS= 0.94590E-03 Markov E=    -396.7615383     t=   528887.8
Qu     129245 E=     -395.2113320659 steps=  483 RMS= 0.70199E-03 Markov E=    -396.7615383     t=   528889.4
Qu     129246 E=     3273.9016214394 steps= 1218 RMS= 0.95673E-03 Markov E=    -396.7615383     t=   528895.3
Qu     129247 E=     -396.7552586652 steps=  892 RMS= 0.73711E-03 Markov E=    -396.7615383     t=   528899.2
Qu     129248 E=     -394.7848988879 steps=  713 RMS= 0.98518E-03 Markov E=    -396.7552587     t=   528902.1
Qu     129249 E=     -390.8800838806 steps=  603 RMS= 0.99136E-03 Markov E=    -394.7848989     t=   528904.3
Qu     129250 E=     -376.8795978956 steps= 1631 RMS= 0.99645E-03 Markov E=    -394.7848989     t=   528912.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     129251 E=     -381.4338862873 steps=  586 RMS= 0.81515E-03 Markov E=    -394.7848989     t=   528914.3
Qu     129252 E=     -368.2246761915 steps= 1111 RMS= 0.88641E-03 Markov E=    -394.7848989     t=   528918.9
WARNING - Quench  129253  did not converge
Qu     129253 E=  2326746.1156728580 steps=10000 RMS=  3.3847     Markov E=    -394.7848989     t=   528972.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129254  did not converge
Qu     129254 E=   555591.1786634697 steps= 6481 RMS= 0.13037E-01 Markov E=    -394.7848989     t=   529009.6
Qu     129255 E=     -394.5284139863 steps=  527 RMS= 0.84519E-03 Markov E=    -394.7848989     t=   529011.4
Qu     129256 E=     -390.0645481307 steps=  621 RMS= 0.98582E-03 Markov E=    -394.5284140     t=   529013.7
Qu     129257 E=     -388.3376525497 steps=  810 RMS= 0.54685E-03 Markov E=    -394.5284140     t=   529017.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129258  did not converge
Qu     129258 E=     -388.0002630016 steps=  994 RMS= 0.74863E-01 Markov E=    -388.3376525     t=   529021.2
Qu     129259 E=     -387.2040811527 steps= 1320 RMS= 0.80224E-03 Markov E=    -388.3376525     t=   529027.4
Qu     129260 E=     -377.0137573961 steps= 1007 RMS= 0.73144E-03 Markov E=    -388.3376525     t=   529032.0
Qu     129261 E=     -388.3371297770 steps=  449 RMS= 0.78863E-03 Markov E=    -388.3376525     t=   529033.4
Qu     129262 E=     -371.8998900050 steps=  689 RMS= 0.58966E-03 Markov E=    -388.3371298     t=   529036.0
Qu     129263 E=     -385.3036508991 steps=  671 RMS= 0.87428E-03 Markov E=    -388.3371298     t=   529038.8
Qu     129264 E=     -386.8165349808 steps=  808 RMS= 0.72872E-03 Markov E=    -388.3371298     t=   529042.0
Qu     129265 E=     -392.0836479468 steps=  770 RMS= 0.91273E-03 Markov E=    -388.3371298     t=   529045.2
Qu     129266 E=     -389.9886851566 steps=  814 RMS= 0.93676E-03 Markov E=    -392.0836479     t=   529048.6
Qu     129267 E=     3268.0090618281 steps=  776 RMS= 0.92071E-03 Markov E=    -392.0836479     t=   529051.9
Qu     129268 E=     -392.0803770002 steps=  467 RMS= 0.75446E-03 Markov E=    -392.0836479     t=   529053.4
WARNING - Quench  129269  did not converge
Qu     129269 E=   996057.1264646763 steps=10000 RMS=  8.0803     Markov E=    -392.0803770     t=   529108.4
Qu     129270 E=     -377.4061931972 steps= 1059 RMS= 0.84697E-03 Markov E=    -392.0803770     t=   529113.0
Qu     129271 E=     -392.0803838099 steps=  524 RMS= 0.90022E-03 Markov E=    -392.0803770     t=   529114.8
Qu     129272 E=     -392.0803747499 steps=  451 RMS= 0.83691E-03 Markov E=    -392.0803838     t=   529116.3
Qu     129273 E=     -389.3762081094 steps=  790 RMS= 0.84465E-03 Markov E=    -392.0803747     t=   529119.6
Qu     129274 E=     -393.7534129785 steps=  467 RMS= 0.91278E-03 Markov E=    -392.0803747     t=   529121.1
Qu     129275 E=     -393.7534788941 steps=  490 RMS= 0.99062E-03 Markov E=    -393.7534130     t=   529122.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129276  did not converge
Qu     129276 E=     -374.7826165480 steps=  983 RMS= 0.38385E-02 Markov E=    -393.7534789     t=   529127.0
Qu     129277 E=     -386.4935764843 steps=  817 RMS= 0.86506E-03 Markov E=    -393.7534789     t=   529130.3
Qu     129278 E=     -392.0803724087 steps=  457 RMS= 0.90660E-03 Markov E=    -393.7534789     t=   529131.8
Qu     129279 E=     -390.1674768272 steps=  770 RMS= 0.76118E-03 Markov E=    -392.0803724     t=   529135.0
Qu     129280 E=     -387.1255385220 steps=  741 RMS= 0.73301E-03 Markov E=    -390.1674768     t=   529138.0
Qu     129281 E=     -372.4357007474 steps=  554 RMS= 0.97067E-03 Markov E=    -390.1674768     t=   529140.0
Qu     129282 E=     -381.5708576597 steps=  807 RMS= 0.91015E-03 Markov E=    -390.1674768     t=   529143.4
Qu     129283 E=     -388.1912543280 steps=  960 RMS= 0.58230E-03 Markov E=    -390.1674768     t=   529147.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129284  did not converge
Qu     129284 E=     -383.8837123037 steps=  993 RMS= 0.69436E-02 Markov E=    -390.1674768     t=   529152.0
Qu     129285 E=     -384.3987913657 steps=  810 RMS= 0.75778E-03 Markov E=    -390.1674768     t=   529155.4
Qu     129286 E=     -387.7160970237 steps=  575 RMS= 0.93909E-03 Markov E=    -390.1674768     t=   529157.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129287  did not converge
Qu     129287 E=     -383.1817184062 steps=  996 RMS=  2537.2     Markov E=    -390.1674768     t=   529161.8
Qu     129288 E=     -376.1625473667 steps=  601 RMS= 0.85278E-03 Markov E=    -390.1674768     t=   529164.1
Qu     129289 E=     -390.4983818193 steps=  487 RMS= 0.84226E-03 Markov E=    -390.1674768     t=   529165.8
Qu     129290 E=     -386.9922325911 steps=  729 RMS= 0.93983E-03 Markov E=    -390.4983818     t=   529168.7
Qu     129291 E=     -374.2524835946 steps=  667 RMS= 0.92480E-03 Markov E=    -390.4983818     t=   529171.3
Qu     129292 E=     -386.4096231983 steps= 1088 RMS= 0.79599E-03 Markov E=    -390.4983818     t=   529176.2
Qu     129293 E=     -385.9149930294 steps= 1027 RMS= 0.93459E-03 Markov E=    -390.4983818     t=   529180.8
Qu     129294 E=     -387.1597619316 steps=  809 RMS= 0.94213E-03 Markov E=    -390.4983818     t=   529184.1
Qu     129295 E=     -386.3765597390 steps=  881 RMS= 0.97059E-03 Markov E=    -390.4983818     t=   529187.8
Qu     129296 E=     -391.0032884029 steps=  581 RMS= 0.86926E-03 Markov E=    -390.4983818     t=   529190.0
WARNING - Quench  129297  did not converge
Qu     129297 E=  1672527.4252093290 steps=10000 RMS= 0.63430     Markov E=    -391.0032884     t=   529244.8
Qu     129298 E=     -374.7865271674 steps=  972 RMS= 0.69795E-03 Markov E=    -391.0032884     t=   529248.9
Qu     129299 E=     -386.6513303068 steps=  573 RMS= 0.79128E-03 Markov E=    -391.0032884     t=   529251.0
Qu     129300 E=     -381.3505217453 steps=  621 RMS= 0.87494E-03 Markov E=    -391.0032884     t=   529253.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     129301 E=     -391.0031261330 steps=  772 RMS= 0.91734E-03 Markov E=    -391.0032884     t=   529256.7
Qu     129302 E=     -381.5639689808 steps= 1063 RMS= 0.93489E-03 Markov E=    -391.0031261     t=   529261.4
Qu     129303 E=     -391.0032614372 steps=  542 RMS= 0.96594E-03 Markov E=    -391.0031261     t=   529263.3
WARNING - Quench  129304  did not converge
Qu     129304 E=  3926752.7322920010 steps=10000 RMS=  2.3855     Markov E=    -391.0032614     t=   529319.1
Qu     129305 E=     -391.6467063544 steps=  567 RMS= 0.87078E-03 Markov E=    -391.0032614     t=   529321.2
WARNING - Quench  129306  did not converge
Qu     129306 E=  1025878.4791874160 steps=10000 RMS=  1.1434     Markov E=    -391.6467064     t=   529376.1
Qu     129307 E=     -391.6467243827 steps=  649 RMS= 0.48738E-03 Markov E=    -391.6467064     t=   529378.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129308  did not converge
Qu     129308 E=     -377.2737546057 steps=  997 RMS= 0.91487E-02 Markov E=    -391.6467244     t=   529382.9
Qu     129309 E=     -386.8220113002 steps=  621 RMS= 0.93391E-03 Markov E=    -391.6467244     t=   529385.2
Qu     129310 E=     -381.6284010939 steps=  946 RMS= 0.89158E-03 Markov E=    -391.6467244     t=   529389.3
Qu     129311 E=     -391.6467361002 steps=  638 RMS= 0.55770E-03 Markov E=    -391.6467244     t=   529391.8
Qu     129312 E=     -389.9577954900 steps=  616 RMS= 0.96660E-03 Markov E=    -391.6467361     t=   529394.1
Qu     129313 E=     -391.0032902093 steps=  690 RMS= 0.82676E-03 Markov E=    -389.9577955     t=   529396.8
Qu     129314 E=     -387.2877337157 steps=  695 RMS= 0.88655E-03 Markov E=    -391.0032902     t=   529399.6
Qu     129315 E=     -383.0529112442 steps=  862 RMS= 0.86423E-03 Markov E=    -387.2877337     t=   529403.2
Qu     129316 E=     -386.7546380256 steps=  829 RMS= 0.85280E-03 Markov E=    -387.2877337     t=   529406.6
Qu     129317 E=     -372.6216047671 steps=  488 RMS= 0.88724E-03 Markov E=    -386.7546380     t=   529408.1
Qu     129318 E=     -381.0652571579 steps=  825 RMS= 0.57277E-03 Markov E=    -386.7546380     t=   529411.5
Qu     129319 E=     -386.3435458794 steps=  861 RMS= 0.90556E-03 Markov E=    -386.7546380     t=   529415.3
Qu     129320 E=     -379.5352973665 steps=  808 RMS= 0.64161E-03 Markov E=    -386.3435459     t=   529418.7
Qu     129321 E=     -375.9433012433 steps=  763 RMS= 0.91753E-03 Markov E=    -386.3435459     t=   529421.9
Qu     129322 E=     -377.8834757183 steps=  530 RMS= 0.99258E-03 Markov E=    -386.3435459     t=   529423.9
Qu     129323 E=     -385.5333995041 steps=  455 RMS= 0.82393E-03 Markov E=    -386.3435459     t=   529425.4
Qu     129324 E=     -386.3435274879 steps=  529 RMS= 0.93265E-03 Markov E=    -386.3435459     t=   529427.3
WARNING - Quench  129325  did not converge
Qu     129325 E=   973185.7889360179 steps=10000 RMS= 0.17925     Markov E=    -386.3435275     t=   529482.7
Qu     129326 E=     -378.1835338573 steps=  525 RMS= 0.86746E-03 Markov E=    -386.3435275     t=   529484.6
Qu     129327 E=     -383.4485480574 steps=  402 RMS= 0.96360E-03 Markov E=    -386.3435275     t=   529485.8
Qu     129328 E=     -376.6442191590 steps=  781 RMS= 0.93270E-03 Markov E=    -386.3435275     t=   529489.0
Qu     129329 E=     -384.5963373854 steps=  737 RMS= 0.94691E-03 Markov E=    -386.3435275     t=   529492.0
Qu     129330 E=     -375.5036198913 steps=  705 RMS= 0.72140E-03 Markov E=    -386.3435275     t=   529494.8
Qu     129331 E=     -382.1222144193 steps= 1258 RMS= 0.83460E-03 Markov E=    -386.3435275     t=   529500.6
Qu     129332 E=     -375.1514734315 steps=  821 RMS= 0.81729E-03 Markov E=    -386.3435275     t=   529504.2
Qu     129333 E=     -370.5864002199 steps=  809 RMS= 0.91577E-03 Markov E=    -386.3435275     t=   529507.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129334  did not converge
Qu     129334 E=     -378.7458835431 steps=  996 RMS= 0.10325     Markov E=    -386.3435275     t=   529512.2
WARNING - Quench  129335  did not converge
Qu     129335 E=   942144.3654306543 steps=10000 RMS=  3.4242     Markov E=    -386.3435275     t=   529565.8
Qu     129336 E=     -382.0913952414 steps=  731 RMS= 0.55162E-03 Markov E=    -386.3435275     t=   529568.9
Qu     129337 E=     -385.2872913725 steps=  438 RMS= 0.96578E-03 Markov E=    -386.3435275     t=   529570.3
Qu     129338 E=     -363.5491783026 steps=  893 RMS= 0.77238E-03 Markov E=    -386.3435275     t=   529573.8
Qu     129339 E=     -380.4061761988 steps=  650 RMS= 0.87733E-03 Markov E=    -386.3435275     t=   529576.3
Qu     129340 E=     -386.3435312283 steps=  468 RMS= 0.97025E-03 Markov E=    -386.3435275     t=   529577.8
Qu     129341 E=     -377.3034987981 steps=  677 RMS= 0.76930E-03 Markov E=    -386.3435312     t=   529580.6
Qu     129342 E=     -370.4453876505 steps=  479 RMS= 0.97052E-03 Markov E=    -386.3435312     t=   529582.2
Qu     129343 E=     -376.5834748876 steps=  719 RMS= 0.91404E-03 Markov E=    -386.3435312     t=   529585.1
Qu     129344 E=     -372.6701061393 steps=  859 RMS= 0.99201E-03 Markov E=    -386.3435312     t=   529588.8
Qu     129345 E=     -378.3441208973 steps=  877 RMS= 0.94332E-03 Markov E=    -386.3435312     t=   529592.7
Qu     129346 E=     3328.9215564664 steps=  834 RMS= 0.90353E-03 Markov E=    -386.3435312     t=   529596.3
Qu     129347 E=   149522.8663857554 steps= 5479 RMS= 0.64515E-03 Markov E=    -386.3435312     t=   529625.6
Qu     129348 E=     -381.8244053058 steps=  877 RMS= 0.93572E-03 Markov E=    -386.3435312     t=   529629.4
Qu     129349 E=     -386.8432818429 steps=  497 RMS= 0.88629E-03 Markov E=    -386.3435312     t=   529631.1
Qu     129350 E=     -387.9764359193 steps=  902 RMS= 0.89204E-03 Markov E=    -386.8432818     t=   529635.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     129351 E=     -384.0676050356 steps=  802 RMS= 0.81736E-03 Markov E=    -387.9764359     t=   529638.4
Qu     129352 E=     -385.3609555964 steps=  698 RMS= 0.80278E-03 Markov E=    -387.9764359     t=   529641.1
Qu     129353 E=     -374.6901827153 steps=  788 RMS= 0.80103E-03 Markov E=    -385.3609556     t=   529644.2
Qu     129354 E=     -374.7064939258 steps=  856 RMS= 0.98773E-03 Markov E=    -385.3609556     t=   529647.8
Qu     129355 E=     -362.5497663388 steps=  643 RMS= 0.91442E-03 Markov E=    -385.3609556     t=   529650.4
Qu     129356 E=     -381.1893509597 steps=  895 RMS= 0.97888E-03 Markov E=    -385.3609556     t=   529654.2
WARNING - Quench  129357  did not converge
Qu     129357 E=   921260.6042990035 steps=10000 RMS=  2.4261     Markov E=    -385.3609556     t=   529710.6
Qu     129358 E=     -380.1957246599 steps=  451 RMS= 0.99643E-03 Markov E=    -385.3609556     t=   529712.1
Qu     129359 E=     -387.6173644013 steps=  764 RMS= 0.90725E-03 Markov E=    -385.3609556     t=   529715.3
Qu     129360 E=     -378.1722164726 steps=  760 RMS= 0.88278E-03 Markov E=    -387.6173644     t=   529718.4
Qu     129361 E=     -376.8802964581 steps=  879 RMS= 0.86426E-03 Markov E=    -387.6173644     t=   529722.1
Qu     129362 E=     3330.9529819185 steps=  837 RMS= 0.87355E-03 Markov E=    -387.6173644     t=   529725.7
Qu     129363 E=     -382.7184290450 steps=  741 RMS= 0.65794E-03 Markov E=    -387.6173644     t=   529728.7
Qu     129364 E=     -391.1543886376 steps=  484 RMS= 0.91795E-03 Markov E=    -387.6173644     t=   529730.4
Qu     129365 E=     -387.1497722893 steps=  609 RMS= 0.89702E-03 Markov E=    -391.1543886     t=   529732.7
Qu     129366 E=     -394.1970751647 steps=  429 RMS= 0.88627E-03 Markov E=    -391.1543886     t=   529734.1
Qu     129367 E=     -390.5840021103 steps=  897 RMS= 0.91096E-03 Markov E=    -394.1970752     t=   529738.0
WARNING - Quench  129368  did not converge
Qu     129368 E=  1781922.5301773880 steps=10000 RMS=  3.2820     Markov E=    -394.1970752     t=   529793.5
Qu     129369 E=     -394.1970510608 steps=  251 RMS= 0.93052E-03 Markov E=    -394.1970752     t=   529794.2
Qu     129370 E=     -390.5336063900 steps=  784 RMS= 0.95254E-03 Markov E=    -394.1970511     t=   529797.4
Qu     129371 E=     -389.0483546483 steps=  609 RMS= 0.99674E-03 Markov E=    -394.1970511     t=   529799.7
Qu     129372 E=     -382.9398346029 steps=  848 RMS= 0.87084E-03 Markov E=    -394.1970511     t=   529803.2
Qu     129373 E=     -392.8578123880 steps=  350 RMS= 0.79943E-03 Markov E=    -394.1970511     t=   529804.2
Qu     129374 E=     -376.4843282435 steps=  838 RMS= 0.89087E-03 Markov E=    -392.8578124     t=   529807.7
Qu     129375 E=     -390.0998186586 steps=  576 RMS= 0.89811E-03 Markov E=    -392.8578124     t=   529809.8
Qu     129376 E=     -381.7219354842 steps=  617 RMS= 0.99988E-03 Markov E=    -392.8578124     t=   529812.2
Qu     129377 E=     -388.6156014488 steps=  461 RMS= 0.96415E-03 Markov E=    -392.8578124     t=   529813.7
Qu     129378 E=     -367.9744649523 steps=  934 RMS= 0.89301E-03 Markov E=    -392.8578124     t=   529817.8
Qu     129379 E=     -383.1306312220 steps=  841 RMS= 0.77847E-03 Markov E=    -392.8578124     t=   529821.4
Qu     129380 E=     -381.8495331909 steps=  803 RMS= 0.83349E-03 Markov E=    -392.8578124     t=   529824.8
Qu     129381 E=     -378.5990922078 steps=  463 RMS= 0.90287E-03 Markov E=    -392.8578124     t=   529826.4
Qu     129382 E=     -382.1145742252 steps=  912 RMS= 0.64273E-03 Markov E=    -392.8578124     t=   529830.3
Qu     129383 E=     -384.0744971538 steps=  660 RMS= 0.81711E-03 Markov E=    -392.8578124     t=   529832.9
Qu     129384 E=     -388.7552080222 steps=  407 RMS= 0.76223E-03 Markov E=    -392.8578124     t=   529834.2
Qu     129385 E=     -380.4098305117 steps=  963 RMS= 0.52055E-03 Markov E=    -392.8578124     t=   529838.4
Qu     129386 E=     -384.6484440154 steps=  771 RMS= 0.77094E-03 Markov E=    -392.8578124     t=   529841.5
Qu     129387 E=     -401.0944713279 steps=  463 RMS= 0.85875E-03 Markov E=    -392.8578124     t=   529843.1
Qu     129388 E=     -387.2651423968 steps=  737 RMS= 0.80328E-03 Markov E=    -401.0944713     t=   529846.1
WARNING - Quench  129389  did not converge
Qu     129389 E=  1689945.7566424240 steps=10000 RMS=  3.2502     Markov E=    -401.0944713     t=   529902.1
Qu     129390 E=     -383.6469322834 steps=  677 RMS= 0.99266E-03 Markov E=    -401.0944713     t=   529904.8
Qu     129391 E=     -393.7748748355 steps=  459 RMS= 0.97379E-03 Markov E=    -401.0944713     t=   529906.3
Qu     129392 E=     -390.2007975395 steps=  750 RMS= 0.99421E-03 Markov E=    -401.0944713     t=   529909.4
Qu     129393 E=     -391.7635771569 steps=  500 RMS= 0.78040E-03 Markov E=    -401.0944713     t=   529911.2
Qu     129394 E=     -384.4395399590 steps= 1194 RMS= 0.96116E-03 Markov E=    -401.0944713     t=   529916.7
Qu     129395 E=     -392.9886203104 steps=  500 RMS= 0.96170E-03 Markov E=    -401.0944713     t=   529918.5
Qu     129396 E=     -385.6666281394 steps=  731 RMS= 0.87660E-03 Markov E=    -401.0944713     t=   529921.6
Qu     129397 E=     -396.5988686693 steps=  380 RMS= 0.86706E-03 Markov E=    -401.0944713     t=   529922.7
Qu     129398 E=     -397.0324952149 steps=  935 RMS= 0.80137E-03 Markov E=    -401.0944713     t=   529926.9
Qu     129399 E=     -391.5082037840 steps=  906 RMS= 0.89852E-03 Markov E=    -401.0944713     t=   529930.8
Qu     129400 E=     -396.9611927640 steps=  565 RMS= 0.77866E-03 Markov E=    -401.0944713     t=   529932.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     129401 E=     -363.3283551178 steps=  968 RMS= 0.93580E-03 Markov E=    -396.9611928     t=   529937.2
Qu     129402 E=     -370.6787116413 steps=  755 RMS= 0.88785E-03 Markov E=    -396.9611928     t=   529940.3
Qu     129403 E=     3337.8150222955 steps=  635 RMS= 0.90670E-03 Markov E=    -396.9611928     t=   529942.7
Qu     129404 E=     -391.7122147209 steps=  854 RMS= 0.48026E-03 Markov E=    -396.9611928     t=   529946.4
Qu     129405 E=     -381.5732734069 steps=  819 RMS= 0.91982E-03 Markov E=    -396.9611928     t=   529949.9
Qu     129406 E=     -383.5147564286 steps=  761 RMS= 0.86784E-03 Markov E=    -396.9611928     t=   529953.0
Qu     129407 E=     -388.6277917430 steps=  745 RMS= 0.93803E-03 Markov E=    -396.9611928     t=   529956.0
Qu     129408 E=     -370.2417616789 steps=  701 RMS= 0.89805E-03 Markov E=    -396.9611928     t=   529958.7
Qu     129409 E=     -392.2153819690 steps=  445 RMS= 0.82885E-03 Markov E=    -396.9611928     t=   529960.1
Qu     129410 E=     -389.1393415714 steps=  611 RMS= 0.76634E-03 Markov E=    -396.9611928     t=   529962.5
Qu     129411 E=     -396.9611865561 steps=  380 RMS= 0.94184E-03 Markov E=    -396.9611928     t=   529963.6
Qu     129412 E=     -392.6221595499 steps= 1050 RMS= 0.92087E-03 Markov E=    -396.9611866     t=   529968.5
Qu     129413 E=     -385.5392307245 steps=  670 RMS= 0.90271E-03 Markov E=    -396.9611866     t=   529971.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     129414 E=     -380.3879813702 steps= 1409 RMS= 0.97293E-03 Markov E=    -396.9611866     t=   529976.6
Qu     129415 E=     -392.1286431937 steps=  654 RMS= 0.94196E-03 Markov E=    -396.9611866     t=   529979.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129416  did not converge
Qu     129416 E=     -392.0177422264 steps=  978 RMS= 0.22541     Markov E=    -396.9611866     t=   529983.8
Qu     129417 E=     -375.8149745640 steps=  859 RMS= 0.86735E-03 Markov E=    -396.9611866     t=   529987.4
WARNING - Quench  129418  did not converge
Qu     129418 E=  1063076.2232305310 steps=10000 RMS= 0.15540     Markov E=    -396.9611866     t=   530044.3
Qu     129419 E=     -378.3723371945 steps=  911 RMS= 0.84166E-03 Markov E=    -396.9611866     t=   530048.1
Qu     129420 E=     2098.0110410645 steps=  683 RMS= 0.60894E-03 Markov E=    -396.9611866     t=   530050.9
Qu     129421 E=     -389.1544823599 steps=  634 RMS= 0.89365E-03 Markov E=    -396.9611866     t=   530053.4
Qu     129422 E=     -371.4780513000 steps=  920 RMS= 0.83493E-03 Markov E=    -396.9611866     t=   530057.2
Qu     129423 E=     -392.1286143075 steps=  752 RMS= 0.99827E-03 Markov E=    -396.9611866     t=   530060.4
Qu     129424 E=     -389.3260074042 steps=  633 RMS= 0.59592E-03 Markov E=    -396.9611866     t=   530062.8
Qu     129425 E=     -394.7363165359 steps=  735 RMS= 0.71172E-03 Markov E=    -396.9611866     t=   530065.9
Qu     129426 E=     -388.7446219612 steps=  551 RMS= 0.85058E-03 Markov E=    -396.9611866     t=   530068.0
Qu     129427 E=     -365.1467535103 steps=  607 RMS= 0.85399E-03 Markov E=    -396.9611866     t=   530070.3
Qu     129428 E=     -391.6460935093 steps=  623 RMS= 0.91032E-03 Markov E=    -396.9611866     t=   530072.7
Qu     129429 E=     -385.5454139241 steps=  641 RMS= 0.59886E-03 Markov E=    -396.9611866     t=   530075.2
Qu     129430 E=     -392.6725517073 steps=  564 RMS= 0.98053E-03 Markov E=    -396.9611866     t=   530077.4
Qu     129431 E=     -396.9611896507 steps=  452 RMS= 0.88344E-03 Markov E=    -396.9611866     t=   530078.9
Qu     129432 E=     3002.4068043611 steps=  738 RMS= 0.98918E-03 Markov E=    -396.9611897     t=   530082.0
Qu     129433 E=     -396.3487937092 steps=  424 RMS= 0.93117E-03 Markov E=    -396.9611897     t=   530083.3
Qu     129434 E=     -385.0287626089 steps=  746 RMS= 0.96146E-03 Markov E=    -396.3487937     t=   530086.5
Qu     129435 E=     -396.6925878678 steps=  686 RMS= 0.83421E-03 Markov E=    -396.3487937     t=   530089.3
Qu     129436 E=     -379.6444641195 steps=  612 RMS= 0.94826E-03 Markov E=    -396.6925879     t=   530091.6
Qu     129437 E=     -389.5239079049 steps=  512 RMS= 0.93560E-03 Markov E=    -396.6925879     t=   530093.4
Qu     129438 E=     -396.5287769047 steps=  389 RMS= 0.94914E-03 Markov E=    -396.6925879     t=   530094.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129439  did not converge
Qu     129439 E=     -378.0684519810 steps=  993 RMS= 0.17658E-01 Markov E=    -396.5287769     t=   530098.9
Qu     129440 E=     -376.6354054083 steps=  636 RMS= 0.93188E-03 Markov E=    -396.5287769     t=   530101.3
Qu     129441 E=     -389.9799573592 steps=  688 RMS= 0.93138E-03 Markov E=    -396.5287769     t=   530104.1
Qu     129442 E=     -380.4043345191 steps=  694 RMS= 0.94899E-03 Markov E=    -396.5287769     t=   530106.9
Qu     129443 E=     -395.6432710870 steps=  772 RMS= 0.90409E-03 Markov E=    -396.5287769     t=   530110.1
Qu     129444 E=     -376.8560994881 steps=  995 RMS= 0.97150E-03 Markov E=    -395.6432711     t=   530114.4
Qu     129445 E=     -396.2465123318 steps=  873 RMS= 0.87577E-03 Markov E=    -395.6432711     t=   530118.2
Qu     129446 E=     -395.3108746586 steps=  631 RMS= 0.98919E-03 Markov E=    -396.2465123     t=   530120.5
WARNING - Quench  129447  did not converge
Qu     129447 E=  1038557.1306238660 steps=10000 RMS= 0.28209     Markov E=    -396.2465123     t=   530175.6
Qu     129448 E=     -392.1080698447 steps=  733 RMS= 0.88840E-03 Markov E=    -396.2465123     t=   530178.7
Qu     129449 E=     -389.6472073968 steps=  437 RMS= 0.93673E-03 Markov E=    -396.2465123     t=   530180.0
WARNING - Quench  129450  did not converge
Qu     129450 E=  1026338.4083387330 steps=10000 RMS=  1.0405     Markov E=    -396.2465123     t=   530234.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     129451 E=     -396.0502856574 steps=  411 RMS= 0.96872E-03 Markov E=    -396.2465123     t=   530236.1
Qu     129452 E=     -396.2335325985 steps=  593 RMS= 0.99941E-03 Markov E=    -396.0502857     t=   530238.4
Qu     129453 E=     -391.1316166692 steps=  714 RMS= 0.97075E-03 Markov E=    -396.2335326     t=   530241.3
Qu     129454 E=     -388.1602406255 steps=  515 RMS= 0.95866E-03 Markov E=    -396.2335326     t=   530243.1
Qu     129455 E=     -397.0883927411 steps=  824 RMS= 0.89664E-03 Markov E=    -396.2335326     t=   530246.6
Qu     129456 E=     -386.3776204288 steps=  450 RMS= 0.69532E-03 Markov E=    -397.0883927     t=   530248.1
Qu     129457 E=     -393.4335290086 steps=  629 RMS= 0.92580E-03 Markov E=    -397.0883927     t=   530250.5
Qu     129458 E=     -393.5708346565 steps=  644 RMS= 0.82330E-03 Markov E=    -397.0883927     t=   530253.1
Qu     129459 E=     -387.5168586282 steps=  735 RMS= 0.74578E-03 Markov E=    -397.0883927     t=   530256.0
Qu     129460 E=     -377.3549904051 steps=  681 RMS= 0.91420E-03 Markov E=    -397.0883927     t=   530258.7
Qu     129461 E=     -385.5426258890 steps=  605 RMS= 0.99655E-03 Markov E=    -397.0883927     t=   530261.0
Qu     129462 E=     -394.3652507099 steps=  362 RMS= 0.88876E-03 Markov E=    -397.0883927     t=   530262.1
Qu     129463 E=     -388.1728012580 steps=  738 RMS= 0.96465E-03 Markov E=    -397.0883927     t=   530265.2
Qu     129464 E=     2975.0946735433 steps=  683 RMS= 0.74915E-03 Markov E=    -397.0883927     t=   530268.0
Qu     129465 E=     -388.8253760355 steps=  406 RMS= 0.97383E-03 Markov E=    -397.0883927     t=   530269.2
Qu     129466 E=     -380.0408757240 steps= 1146 RMS= 0.72431E-03 Markov E=    -397.0883927     t=   530274.5
Qu     129467 E=     -387.6727603344 steps=  987 RMS= 0.72403E-03 Markov E=    -397.0883927     t=   530279.0
Qu     129468 E=     2977.6243544759 steps=  778 RMS= 0.72120E-03 Markov E=    -397.0883927     t=   530282.2
Qu     129469 E=     -381.1700143145 steps=  544 RMS= 0.65526E-03 Markov E=    -397.0883927     t=   530284.2
Qu     129470 E=     -400.2786298007 steps=  341 RMS= 0.83762E-03 Markov E=    -397.0883927     t=   530285.2
Qu     129471 E=     -389.5676054721 steps=  882 RMS= 0.98422E-03 Markov E=    -400.2786298     t=   530289.0
Qu     129472 E=     -390.3175803661 steps=  660 RMS= 0.70875E-03 Markov E=    -400.2786298     t=   530291.7
Qu     129473 E=     -396.8383830880 steps=  856 RMS= 0.98792E-03 Markov E=    -400.2786298     t=   530295.2
Qu     129474 E=     -394.3388832564 steps=  890 RMS= 0.83677E-03 Markov E=    -400.2786298     t=   530299.1
Qu     129475 E=     -390.6240048234 steps=  447 RMS= 0.85133E-03 Markov E=    -400.2786298     t=   530300.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129476  did not converge
Qu     129476 E=     -385.9376768079 steps=  995 RMS= 0.39494E-01 Markov E=    -400.2786298     t=   530305.1
Qu     129477 E=     -390.9322720560 steps= 1128 RMS= 0.85222E-03 Markov E=    -400.2786298     t=   530310.3
Qu     129478 E=     -388.8719777778 steps=  489 RMS= 0.97272E-03 Markov E=    -400.2786298     t=   530311.9
Qu     129479 E=     2123.1928629799 steps=  522 RMS= 0.83785E-03 Markov E=    -400.2786298     t=   530313.8
Qu     129480 E=     -394.6439102850 steps=  683 RMS= 0.90059E-03 Markov E=    -400.2786298     t=   530316.6
Qu     129481 E=     -374.9999867778 steps=  783 RMS= 0.95964E-03 Markov E=    -400.2786298     t=   530319.8
Qu     129482 E=     -388.7722439316 steps=  716 RMS= 0.55118E-03 Markov E=    -400.2786298     t=   530322.7
Qu     129483 E=     -396.7493617859 steps=  790 RMS= 0.93041E-03 Markov E=    -400.2786298     t=   530326.0
Qu     129484 E=     -389.5662346237 steps=  450 RMS= 0.98098E-03 Markov E=    -400.2786298     t=   530327.5
Qu     129485 E=     -378.8144780189 steps=  839 RMS= 0.68077E-03 Markov E=    -400.2786298     t=   530331.0
Qu     129486 E=     -400.0928155694 steps=  768 RMS= 0.76353E-03 Markov E=    -400.2786298     t=   530334.3
Qu     129487 E=     -379.5057591544 steps=  670 RMS= 0.87827E-03 Markov E=    -400.0928156     t=   530336.8
Qu     129488 E=     -400.0927949499 steps=  473 RMS= 0.87031E-03 Markov E=    -400.0928156     t=   530338.4
Qu     129489 E=     -386.9362356539 steps=  738 RMS= 0.98723E-03 Markov E=    -400.0927949     t=   530341.5
Qu     129490 E=     -374.8266908429 steps=  455 RMS= 0.91040E-03 Markov E=    -400.0927949     t=   530343.0
Qu     129491 E=     -370.6477254406 steps=  602 RMS= 0.97572E-03 Markov E=    -400.0927949     t=   530345.3
Qu     129492 E=     -393.8467502971 steps=  723 RMS= 0.96432E-03 Markov E=    -400.0927949     t=   530348.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129493  did not converge
Qu     129493 E=     -381.0857262144 steps=  989 RMS= 0.62507E-02 Markov E=    -400.0927949     t=   530352.8
Qu     129494 E=     -383.7145910985 steps=  901 RMS= 0.80581E-03 Markov E=    -400.0927949     t=   530356.7
Qu     129495 E=     -384.1828977515 steps= 1100 RMS= 0.62949E-03 Markov E=    -400.0927949     t=   530361.8
Qu     129496 E=     -379.4422667103 steps=  765 RMS= 0.81980E-03 Markov E=    -400.0927949     t=   530364.9
Qu     129497 E=     3316.1353442557 steps=  684 RMS= 0.99990E-03 Markov E=    -400.0927949     t=   530367.7
Qu     129498 E=     -378.7318473791 steps=  505 RMS= 0.86518E-03 Markov E=    -400.0927949     t=   530369.4
Qu     129499 E=     -384.1993487917 steps=  772 RMS= 0.96125E-03 Markov E=    -400.0927949     t=   530372.6
Qu     129500 E=     -389.9080991185 steps=  455 RMS= 0.96318E-03 Markov E=    -400.0927949     t=   530374.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     129501 E=     -395.4148915439 steps=  473 RMS= 0.96370E-03 Markov E=    -400.0927949     t=   530375.8
Qu     129502 E=     -380.0032372405 steps=  490 RMS= 0.77806E-03 Markov E=    -400.0927949     t=   530377.5
Qu     129503 E=   147676.5467667973 steps= 4647 RMS= 0.75774E-03 Markov E=    -400.0927949     t=   530403.0
Qu     129504 E=     -385.2994660889 steps=  734 RMS= 0.97479E-03 Markov E=    -400.0927949     t=   530405.9
Qu     129505 E=     -391.4187942939 steps=  804 RMS= 0.82023E-03 Markov E=    -400.0927949     t=   530409.3
Qu     129506 E=     -400.0927636533 steps=  370 RMS= 0.95758E-03 Markov E=    -400.0927949     t=   530410.3
Qu     129507 E=     -395.3599299434 steps=  466 RMS= 0.90462E-03 Markov E=    -400.0927637     t=   530411.9
Qu     129508 E=     -392.4755740720 steps=  625 RMS= 0.84311E-03 Markov E=    -395.3599299     t=   530414.3
Qu     129509 E=     -388.2128491550 steps=  564 RMS= 0.98082E-03 Markov E=    -395.3599299     t=   530416.4
Qu     129510 E=     -380.4680886440 steps=  681 RMS= 0.91241E-03 Markov E=    -395.3599299     t=   530419.2
Qu     129511 E=     -386.1520044228 steps=  635 RMS= 0.94728E-03 Markov E=    -395.3599299     t=   530421.7
Qu     129512 E=     -376.1154692123 steps=  881 RMS= 0.85741E-03 Markov E=    -395.3599299     t=   530425.5
Qu     129513 E=     -399.1441172619 steps=  433 RMS= 0.83285E-03 Markov E=    -395.3599299     t=   530426.9
Qu     129514 E=     -389.2154858898 steps=  522 RMS= 0.93039E-03 Markov E=    -399.1441173     t=   530428.8
Qu     129515 E=     -375.0146947794 steps=  682 RMS= 0.66372E-03 Markov E=    -399.1441173     t=   530431.4
WARNING - Quench  129516  did not converge
Qu     129516 E=  1887911.7310081790 steps=10000 RMS= 0.13727     Markov E=    -399.1441173     t=   530486.6
Qu     129517 E=     -387.8912494119 steps=  872 RMS= 0.77621E-03 Markov E=    -399.1441173     t=   530490.3
Qu     129518 E=     -387.8930939453 steps=  474 RMS= 0.98322E-03 Markov E=    -399.1441173     t=   530491.8
Qu     129519 E=     -387.8931187367 steps=  473 RMS= 0.98510E-03 Markov E=    -399.1441173     t=   530493.4
Qu     129520 E=     -384.3343009408 steps=  922 RMS= 0.99971E-03 Markov E=    -399.1441173     t=   530497.4
Qu     129521 E=     -368.6750681543 steps=  675 RMS= 0.99120E-03 Markov E=    -399.1441173     t=   530500.1
Qu     129522 E=     -399.1441157601 steps=  413 RMS= 0.88730E-03 Markov E=    -399.1441173     t=   530501.4
Qu     129523 E=     -384.0057081660 steps=  839 RMS= 0.70834E-03 Markov E=    -399.1441158     t=   530504.9
Qu     129524 E=     -388.4130558820 steps=  432 RMS= 0.85776E-03 Markov E=    -399.1441158     t=   530506.3
Qu     129525 E=     -386.0487262350 steps=  959 RMS= 0.88748E-03 Markov E=    -399.1441158     t=   530510.6
WARNING - Quench  129526  did not converge
Qu     129526 E=  2192814.4001225410 steps=10000 RMS= 0.34301     Markov E=    -399.1441158     t=   530565.6
WARNING - Quench  129527  did not converge
Qu     129527 E=  1168692.9816363960 steps=10000 RMS= 0.46465     Markov E=    -399.1441158     t=   530621.4
Qu     129528 E=     -396.6332955711 steps=  602 RMS= 0.96930E-03 Markov E=    -399.1441158     t=   530623.8
Qu     129529 E=     -392.1675449769 steps=  449 RMS= 0.59961E-03 Markov E=    -399.1441158     t=   530625.2
Qu     129530 E=     -391.8838116304 steps=  390 RMS= 0.87603E-03 Markov E=    -399.1441158     t=   530626.4
Qu     129531 E=     -389.6125430724 steps=  609 RMS= 0.83232E-03 Markov E=    -399.1441158     t=   530628.8
Qu     129532 E=     -388.2602273339 steps=  563 RMS= 0.88982E-03 Markov E=    -399.1441158     t=   530630.9
Qu     129533 E=     -380.9784199173 steps=  880 RMS= 0.94250E-03 Markov E=    -399.1441158     t=   530634.7
Qu     129534 E=     -399.1440368823 steps=  435 RMS= 0.89132E-03 Markov E=    -399.1441158     t=   530636.1
Qu     129535 E=     -377.0457449404 steps=  485 RMS= 0.98768E-03 Markov E=    -399.1440369     t=   530637.7
Qu     129536 E=     -387.6915345870 steps=  468 RMS= 0.80900E-03 Markov E=    -399.1440369     t=   530639.3
Qu     129537 E=     -388.8290188197 steps=  781 RMS= 0.83767E-03 Markov E=    -399.1440369     t=   530642.7
Qu     129538 E=     -399.1439512663 steps=  425 RMS= 0.98897E-03 Markov E=    -399.1440369     t=   530644.1
Qu     129539 E=     -383.4624843999 steps=  850 RMS= 0.72398E-03 Markov E=    -399.1439513     t=   530647.7
Qu     129540 E=     -375.2536139580 steps=  662 RMS= 0.94190E-03 Markov E=    -399.1439513     t=   530650.2
Qu     129541 E=     -384.3150798084 steps=  679 RMS= 0.97583E-03 Markov E=    -399.1439513     t=   530652.9
Qu     129542 E=     -399.1441324448 steps=  655 RMS= 0.64917E-03 Markov E=    -399.1439513     t=   530655.5
Qu     129543 E=     -395.0632612691 steps=  358 RMS= 0.85666E-03 Markov E=    -399.1441324     t=   530656.6
Qu     129544 E=     -390.2641176955 steps=  535 RMS= 0.83001E-03 Markov E=    -399.1441324     t=   530658.5
Qu     129545 E=     -387.6605403175 steps=  860 RMS= 0.94135E-03 Markov E=    -399.1441324     t=   530662.3
Qu     129546 E=     -382.9119689129 steps=  929 RMS= 0.94456E-03 Markov E=    -399.1441324     t=   530666.3
Qu     129547 E=     -393.2663337187 steps=  487 RMS= 0.93132E-03 Markov E=    -399.1441324     t=   530667.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129548  did not converge
Qu     129548 E=   408430.9768691175 steps= 6205 RMS= 0.33112E-02 Markov E=    -399.1441324     t=   530702.1
Qu     129549 E=     -389.1896729452 steps=  779 RMS= 0.83739E-03 Markov E=    -399.1441324     t=   530705.4
Qu     129550 E=     -395.3217837880 steps=  458 RMS= 0.98539E-03 Markov E=    -399.1441324     t=   530706.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     129551 E=     -385.4120106927 steps=  685 RMS= 0.96159E-03 Markov E=    -399.1441324     t=   530709.7
Qu     129552 E=     -393.2118606831 steps=  518 RMS= 0.92310E-03 Markov E=    -399.1441324     t=   530711.6
Qu     129553 E=     -383.4335472103 steps=  692 RMS= 0.93112E-03 Markov E=    -399.1441324     t=   530714.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129554  did not converge
Qu     129554 E=     2985.7447789997 steps=  998 RMS= 0.77727E-02 Markov E=    -399.1441324     t=   530718.8
Qu     129555 E=     -394.7617525192 steps=  455 RMS= 0.95554E-03 Markov E=    -399.1441324     t=   530720.3
Qu     129556 E=     -399.1440715800 steps=  385 RMS= 0.94102E-03 Markov E=    -399.1441324     t=   530721.5
Qu     129557 E=     -388.4549450270 steps=  382 RMS= 0.89535E-03 Markov E=    -399.1440716     t=   530722.6
Qu     129558 E=     -383.6328078216 steps=  628 RMS= 0.95105E-03 Markov E=    -399.1440716     t=   530725.1
Qu     129559 E=     3271.6790040858 steps=  886 RMS= 0.69797E-03 Markov E=    -399.1440716     t=   530729.0
Qu     129560 E=     -370.3473124977 steps= 1011 RMS= 0.85836E-03 Markov E=    -399.1440716     t=   530733.5
Qu     129561 E=     -387.8142296807 steps=  733 RMS= 0.95273E-03 Markov E=    -399.1440716     t=   530736.6
Qu     129562 E=     -385.8042021224 steps=  532 RMS= 0.85024E-03 Markov E=    -399.1440716     t=   530738.5
Qu     129563 E=     -386.4229363453 steps=  561 RMS= 0.88558E-03 Markov E=    -399.1440716     t=   530740.6
Qu     129564 E=     -382.9032649693 steps=  754 RMS= 0.95184E-03 Markov E=    -399.1440716     t=   530743.8
Qu     129565 E=     -388.4788169934 steps=  662 RMS= 0.96552E-03 Markov E=    -399.1440716     t=   530746.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129566  did not converge
Qu     129566 E=     -390.7130166670 steps=  988 RMS= 0.52222E-02 Markov E=    -399.1440716     t=   530751.1
WARNING - Quench  129567  did not converge
Qu     129567 E=   966905.0667383726 steps=10000 RMS=  1.5942     Markov E=    -399.1440716     t=   530807.2
Qu     129568 E=     2110.9036716213 steps=  760 RMS= 0.80332E-03 Markov E=    -399.1440716     t=   530810.3
Qu     129569 E=     -399.1425366949 steps=  521 RMS= 0.81473E-03 Markov E=    -399.1440716     t=   530812.2
Qu     129570 E=     -383.1733113813 steps=  813 RMS= 0.99746E-03 Markov E=    -399.1425367     t=   530815.7
Qu     129571 E=     -395.3919360754 steps=  408 RMS= 0.82393E-03 Markov E=    -399.1425367     t=   530816.9
Qu     129572 E=     -384.9843015869 steps=  664 RMS= 0.96209E-03 Markov E=    -399.1425367     t=   530819.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129573  did not converge
Qu     129573 E=   970286.0784069123 steps= 4877 RMS= 0.14398E-01 Markov E=    -399.1425367     t=   530847.1
Qu     129574 E=     -395.3919353899 steps=  459 RMS= 0.88551E-03 Markov E=    -399.1425367     t=   530848.6
Qu     129575 E=     -392.2681084487 steps=  369 RMS= 0.96743E-03 Markov E=    -399.1425367     t=   530849.7
Qu     129576 E=     -391.0683104982 steps=  681 RMS= 0.99138E-03 Markov E=    -399.1425367     t=   530852.5
Qu     129577 E=     -399.1423459626 steps=  488 RMS= 0.96346E-03 Markov E=    -399.1425367     t=   530854.1
Qu     129578 E=     -399.1028006769 steps=  437 RMS= 0.97963E-03 Markov E=    -399.1423460     t=   530855.6
Qu     129579 E=     -387.7932768556 steps=  598 RMS= 0.84361E-03 Markov E=    -399.1028007     t=   530857.8
Qu     129580 E=     -389.1896496489 steps=  666 RMS= 0.90530E-03 Markov E=    -399.1028007     t=   530860.5
Qu     129581 E=     -386.7789951263 steps=  696 RMS= 0.97616E-03 Markov E=    -399.1028007     t=   530863.3
Qu     129582 E=     -388.2707776281 steps=  557 RMS= 0.82161E-03 Markov E=    -399.1028007     t=   530865.4
Qu     129583 E=     -386.8863504550 steps=  521 RMS= 0.91405E-03 Markov E=    -399.1028007     t=   530867.3
Qu     129584 E=     -391.5082658348 steps=  473 RMS= 0.98142E-03 Markov E=    -399.1028007     t=   530868.9
Qu     129585 E=     -399.0064954759 steps=  484 RMS= 0.91543E-03 Markov E=    -399.1028007     t=   530870.6
Qu     129586 E=     -393.8225623499 steps=  399 RMS= 0.96713E-03 Markov E=    -399.0064955     t=   530871.8
Qu     129587 E=     -391.3355132879 steps=  727 RMS= 0.83316E-03 Markov E=    -399.0064955     t=   530874.9
Qu     129588 E=     -376.4168737259 steps=  853 RMS= 0.64911E-03 Markov E=    -399.0064955     t=   530878.5
Qu     129589 E=     -376.5350008118 steps=  862 RMS= 0.51116E-03 Markov E=    -399.0064955     t=   530882.1
Qu     129590 E=     -389.4683728691 steps=  552 RMS= 0.93494E-03 Markov E=    -399.0064955     t=   530884.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129591  did not converge
Qu     129591 E=     -370.7904397873 steps=  993 RMS= 0.68569E+06 Markov E=    -399.0064955     t=   530888.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129592  did not converge
Qu     129592 E=     -387.3484890476 steps=  995 RMS= 0.40454E-02 Markov E=    -399.0064955     t=   530893.1
Qu     129593 E=     -374.1834099007 steps=  796 RMS= 0.82670E-03 Markov E=    -399.0064955     t=   530896.5
Qu     129594 E=     -388.1092167617 steps=  693 RMS= 0.63479E-03 Markov E=    -399.0064955     t=   530899.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129595  did not converge
Qu     129595 E=     -376.5367991844 steps=  995 RMS= 0.66560E+13 Markov E=    -399.0064955     t=   530903.8
Qu     129596 E=     -386.9475666122 steps=  910 RMS= 0.64809E-03 Markov E=    -399.0064955     t=   530907.9
Qu     129597 E=     -384.7648458479 steps= 1055 RMS= 0.88696E-03 Markov E=    -399.0064955     t=   530912.5
Qu     129598 E=     -369.2298368830 steps=  845 RMS= 0.82934E-03 Markov E=    -399.0064955     t=   530916.0
Qu     129599 E=     -394.4449038466 steps=  668 RMS= 0.72645E-03 Markov E=    -399.0064955     t=   530918.7
Qu     129600 E=     -393.8038414054 steps=  673 RMS= 0.84254E-03 Markov E=    -399.0064955     t=   530921.5
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129601  did not converge
Qu     129601 E=     -395.6300801129 steps=  979 RMS= 0.13427     Markov E=    -399.0064955     t=   530926.1
Qu     129602 E=     -399.0065423433 steps=  376 RMS= 0.80960E-03 Markov E=    -399.0064955     t=   530927.2
Qu     129603 E=     -390.5557750025 steps=  785 RMS= 0.62078E-03 Markov E=    -399.0065423     t=   530930.6
Qu     129604 E=     -376.7385708397 steps=  793 RMS= 0.75025E-03 Markov E=    -399.0065423     t=   530933.8
Qu     129605 E=     -389.9343412289 steps=  471 RMS= 0.98089E-03 Markov E=    -399.0065423     t=   530935.4
Qu     129606 E=     -388.4789193993 steps=  767 RMS= 0.96703E-03 Markov E=    -399.0065423     t=   530938.7
Qu     129607 E=     -377.1672630895 steps=  579 RMS= 0.96771E-03 Markov E=    -399.0065423     t=   530940.9
Qu     129608 E=     -399.9564055843 steps=  536 RMS= 0.73918E-03 Markov E=    -399.0065423     t=   530942.9
Qu     129609 E=     -389.3157913922 steps=  522 RMS= 0.99913E-03 Markov E=    -399.9564056     t=   530944.7
Qu     129610 E=     -396.7333122663 steps=  499 RMS= 0.86306E-03 Markov E=    -399.9564056     t=   530946.5
Qu     129611 E=     -382.9184932556 steps=  746 RMS= 0.64496E-03 Markov E=    -399.9564056     t=   530949.5
Qu     129612 E=     -390.0802591766 steps=  488 RMS= 0.77235E-03 Markov E=    -399.9564056     t=   530951.2
Qu     129613 E=     3319.4994399170 steps=  774 RMS= 0.63990E-03 Markov E=    -399.9564056     t=   530954.4
Qu     129614 E=     -380.4422344142 steps=  641 RMS= 0.80794E-03 Markov E=    -399.9564056     t=   530956.9
Qu     129615 E=     -399.9166676196 steps=  357 RMS= 0.74019E-03 Markov E=    -399.9564056     t=   530958.0
Qu     129616 E=     -382.5466042174 steps=  753 RMS= 0.77773E-03 Markov E=    -399.9166676     t=   530961.0
Qu     129617 E=     -376.9169702874 steps=  804 RMS= 0.86631E-03 Markov E=    -399.9166676     t=   530964.4
Qu     129618 E=     -393.8038513244 steps=  636 RMS= 0.66790E-03 Markov E=    -399.9166676     t=   530967.0
Qu     129619 E=     -381.8752064536 steps=  856 RMS= 0.71078E-03 Markov E=    -399.9166676     t=   530970.6
Qu     129620 E=     -374.3810316435 steps=  525 RMS= 0.70975E-03 Markov E=    -399.9166676     t=   530972.5
Qu     129621 E=     -392.7600082021 steps=  899 RMS= 0.99606E-03 Markov E=    -399.9166676     t=   530976.5
Qu     129622 E=     -394.8792134484 steps=  409 RMS= 0.92581E-03 Markov E=    -399.9166676     t=   530977.8
Qu     129623 E=     -394.8121369523 steps=  412 RMS= 0.98560E-03 Markov E=    -394.8792134     t=   530979.1
Qu     129624 E=     -391.1902865813 steps=  577 RMS= 0.87315E-03 Markov E=    -394.8121370     t=   530981.3
Qu     129625 E=     -393.7452477536 steps=  526 RMS= 0.95895E-03 Markov E=    -394.8121370     t=   530983.1
Qu     129626 E=     -394.3273902389 steps=  712 RMS= 0.93718E-03 Markov E=    -393.7452478     t=   530986.1
Qu     129627 E=     -390.0127450813 steps=  498 RMS= 0.98807E-03 Markov E=    -394.3273902     t=   530987.8
Qu     129628 E=     -399.0065745380 steps=  565 RMS= 0.86326E-03 Markov E=    -394.3273902     t=   530989.9
Qu     129629 E=     -391.1903198653 steps=  550 RMS= 0.90863E-03 Markov E=    -399.0065745     t=   530992.0
Qu     129630 E=     -388.2821245212 steps=  450 RMS= 0.74668E-03 Markov E=    -399.0065745     t=   530993.4
Qu     129631 E=     -399.9167745341 steps=  624 RMS= 0.73182E-03 Markov E=    -399.0065745     t=   530995.9
Qu     129632 E=     -387.5560843394 steps=  661 RMS= 0.63617E-03 Markov E=    -399.9167745     t=   530998.5
Qu     129633 E=     -386.0236426197 steps=  587 RMS= 0.75357E-03 Markov E=    -399.9167745     t=   531000.8
Qu     129634 E=     -386.6290765830 steps=  765 RMS= 0.60903E-03 Markov E=    -399.9167745     t=   531004.1
Qu     129635 E=     -377.6706745443 steps=  553 RMS= 0.99249E-03 Markov E=    -399.9167745     t=   531006.1
Qu     129636 E=     -390.3002564783 steps=  631 RMS= 0.74009E-03 Markov E=    -399.9167745     t=   531008.6
Qu     129637 E=     -399.8543885812 steps=  492 RMS= 0.97775E-03 Markov E=    -399.9167745     t=   531010.3
Qu     129638 E=     -391.5070773527 steps=  699 RMS= 0.31445E-03 Markov E=    -399.9167745     t=   531013.2
Qu     129639 E=     -382.3748151159 steps=  838 RMS= 0.93523E-03 Markov E=    -399.9167745     t=   531016.8
Qu     129640 E=     -380.5453902307 steps=  523 RMS= 0.71999E-03 Markov E=    -399.9167745     t=   531018.6
Qu     129641 E=     -373.6610334615 steps=  463 RMS= 0.75655E-03 Markov E=    -399.9167745     t=   531020.1
Qu     129642 E=     -383.9751810002 steps=  664 RMS= 0.98219E-03 Markov E=    -399.9167745     t=   531022.7
Qu     129643 E=     -383.7770828733 steps=  440 RMS= 0.69673E-03 Markov E=    -399.9167745     t=   531024.0
Qu     129644 E=     -393.8038452910 steps=  618 RMS= 0.93633E-03 Markov E=    -399.9167745     t=   531026.5
Qu     129645 E=     -379.0410062953 steps=  674 RMS= 0.96335E-03 Markov E=    -399.9167745     t=   531029.1
Qu     129646 E=   149507.4340835602 steps= 3536 RMS= 0.80067E-03 Markov E=    -399.9167745     t=   531048.0
Qu     129647 E=     -386.3683640177 steps=  545 RMS= 0.59747E-03 Markov E=    -399.9167745     t=   531050.0
Qu     129648 E=     -385.0170432478 steps=  687 RMS= 0.80440E-03 Markov E=    -399.9167745     t=   531052.7
Qu     129649 E=     -383.3523176708 steps=  718 RMS= 0.69636E-03 Markov E=    -399.9167745     t=   531055.6
Qu     129650 E=     -399.8685011198 steps=  367 RMS= 0.96621E-03 Markov E=    -399.9167745     t=   531056.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     129651 E=     -395.3139429500 steps=  629 RMS= 0.90595E-03 Markov E=    -399.8685011     t=   531059.1
Qu     129652 E=     -399.8684797558 steps=  299 RMS= 0.99636E-03 Markov E=    -399.8685011     t=   531059.9
Qu     129653 E=     -389.2520126538 steps=  714 RMS= 0.99285E-03 Markov E=    -399.8684798     t=   531062.8
Qu     129654 E=     -395.2301491873 steps=  388 RMS= 0.84324E-03 Markov E=    -399.8684798     t=   531064.0
Qu     129655 E=     -380.4353281383 steps=  819 RMS= 0.72130E-03 Markov E=    -399.8684798     t=   531067.5
Qu     129656 E=     -392.5985351615 steps=  915 RMS= 0.97244E-03 Markov E=    -399.8684798     t=   531071.5
Qu     129657 E=     -383.4978949733 steps=  627 RMS= 0.96704E-03 Markov E=    -399.8684798     t=   531074.0
Qu     129658 E=     -389.9510466581 steps=  523 RMS= 0.94939E-03 Markov E=    -399.8684798     t=   531075.9
Qu     129659 E=     -390.9085163345 steps=  834 RMS= 0.96652E-03 Markov E=    -399.8684798     t=   531079.4
Qu     129660 E=     -394.8638052127 steps=  365 RMS= 0.92287E-03 Markov E=    -399.8684798     t=   531080.5
Qu     129661 E=     -389.4751436784 steps=  610 RMS= 0.95383E-03 Markov E=    -399.8684798     t=   531082.8
Qu     129662 E=     -388.0112756088 steps=  474 RMS= 0.88052E-03 Markov E=    -399.8684798     t=   531084.4
Qu     129663 E=     -393.8038438110 steps=  408 RMS= 0.98005E-03 Markov E=    -399.8684798     t=   531085.7
Qu     129664 E=     -399.8685062047 steps=  454 RMS= 0.90241E-03 Markov E=    -399.8684798     t=   531087.2
Qu     129665 E=     -374.6015967795 steps=  681 RMS= 0.87637E-03 Markov E=    -399.8685062     t=   531089.8
Qu     129666 E=     -393.2551679767 steps= 1071 RMS= 0.66316E-03 Markov E=    -399.8685062     t=   531094.7
Qu     129667 E=     -387.9952064094 steps=  817 RMS= 0.66556E-03 Markov E=    -399.8685062     t=   531098.2
Qu     129668 E=     -388.5244807770 steps=  806 RMS= 0.92250E-03 Markov E=    -399.8685062     t=   531101.6
WARNING - Quench  129669  did not converge
Qu     129669 E=  1052103.3210271260 steps=10000 RMS= 0.85724     Markov E=    -399.8685062     t=   531158.3
Qu     129670 E=     -389.3989944156 steps=  964 RMS= 0.97071E-03 Markov E=    -399.8685062     t=   531162.4
Qu     129671 E=     -390.0621484088 steps=  468 RMS= 0.93979E-03 Markov E=    -399.8685062     t=   531164.0
Qu     129672 E=     -382.4186020440 steps=  611 RMS= 0.83650E-03 Markov E=    -399.8685062     t=   531166.3
Qu     129673 E=     -387.3133995157 steps=  584 RMS= 0.98110E-03 Markov E=    -399.8685062     t=   531168.5
Qu     129674 E=     -389.9658636458 steps=  674 RMS= 0.57247E-03 Markov E=    -399.8685062     t=   531171.2
Qu     129675 E=     -391.2810484130 steps=  428 RMS= 0.87703E-03 Markov E=    -399.8685062     t=   531172.5
Qu     129676 E=     -391.3354388284 steps=  708 RMS= 0.61725E-03 Markov E=    -399.8685062     t=   531175.4
Qu     129677 E=     -387.8642189700 steps=  832 RMS= 0.84322E-03 Markov E=    -399.8685062     t=   531179.0
Qu     129678 E=     -390.9103406366 steps=  353 RMS= 0.76016E-03 Markov E=    -399.8685062     t=   531180.0
Qu     129679 E=     -387.1070477995 steps=  689 RMS= 0.96407E-03 Markov E=    -399.8685062     t=   531182.7
Qu     129680 E=     -388.5460878393 steps=  636 RMS= 0.88780E-03 Markov E=    -399.8685062     t=   531185.3
Qu     129681 E=     -385.8684701966 steps=  638 RMS= 0.86627E-03 Markov E=    -399.8685062     t=   531187.7
Qu     129682 E=     -393.3633829443 steps=  519 RMS= 0.82286E-03 Markov E=    -399.8685062     t=   531189.6
Qu     129683 E=     -394.7200832060 steps=  682 RMS= 0.77042E-03 Markov E=    -399.8685062     t=   531192.3
Qu     129684 E=     -399.8685059826 steps=  309 RMS= 0.90454E-03 Markov E=    -399.8685062     t=   531193.1
Qu     129685 E=     -387.6662719096 steps=  776 RMS= 0.85607E-03 Markov E=    -399.8685060     t=   531196.4
Qu     129686 E=     -378.7906533293 steps=  762 RMS= 0.88090E-03 Markov E=    -399.8685060     t=   531199.5
Qu     129687 E=     -395.3138478626 steps=  453 RMS= 0.96504E-03 Markov E=    -399.8685060     t=   531201.0
Qu     129688 E=     -379.0960710021 steps=  444 RMS= 0.97647E-03 Markov E=    -399.8685060     t=   531202.4
Qu     129689 E=     -384.6341438819 steps=  932 RMS= 0.95241E-03 Markov E=    -399.8685060     t=   531206.5
Qu     129690 E=     -389.9623979804 steps=  672 RMS= 0.92991E-03 Markov E=    -399.8685060     t=   531209.1
Qu     129691 E=     -394.4974086665 steps=  708 RMS= 0.87709E-03 Markov E=    -399.8685060     t=   531212.1
Qu     129692 E=     -394.6258613548 steps=  537 RMS= 0.97776E-03 Markov E=    -399.8685060     t=   531214.1
Qu     129693 E=     3315.8147058238 steps=  517 RMS= 0.78069E-03 Markov E=    -399.8685060     t=   531215.9
Qu     129694 E=     -382.9217946407 steps=  628 RMS= 0.87933E-03 Markov E=    -399.8685060     t=   531218.3
Qu     129695 E=     -394.5701910232 steps=  380 RMS= 0.98924E-03 Markov E=    -399.8685060     t=   531219.5
Qu     129696 E=     -387.5560947873 steps=  694 RMS= 0.86822E-03 Markov E=    -399.8685060     t=   531222.3
Qu     129697 E=     -387.4600231377 steps=  462 RMS= 0.98893E-03 Markov E=    -399.8685060     t=   531223.8
Qu     129698 E=     -399.8685056019 steps=  367 RMS= 0.97980E-03 Markov E=    -399.8685060     t=   531224.9
Qu     129699 E=     -387.2426371455 steps=  490 RMS= 0.98635E-03 Markov E=    -399.8685056     t=   531226.6
Qu     129700 E=     -396.6095160703 steps=  781 RMS= 0.96918E-03 Markov E=    -399.8685056     t=   531230.0
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     129701 E=     -386.6288834636 steps=  688 RMS= 0.97613E-03 Markov E=    -399.8685056     t=   531232.9
Qu     129702 E=     -395.3138255066 steps=  663 RMS= 0.99816E-03 Markov E=    -399.8685056     t=   531235.6
Qu     129703 E=     -394.5849632802 steps=  861 RMS= 0.72562E-03 Markov E=    -399.8685056     t=   531239.3
Qu     129704 E=     -401.9444229517 steps=  824 RMS= 0.93316E-03 Markov E=    -399.8685056     t=   531242.8
Qu     129705 E=     -371.1747182333 steps=  618 RMS= 0.78697E-03 Markov E=    -401.9444230     t=   531245.2
Qu     129706 E=     -396.6717882490 steps=  384 RMS= 0.93353E-03 Markov E=    -401.9444230     t=   531246.4
Qu     129707 E=     -395.8649351474 steps=  552 RMS= 0.98043E-03 Markov E=    -401.9444230     t=   531248.4
Qu     129708 E=     -397.7664703291 steps=  392 RMS= 0.78914E-03 Markov E=    -401.9444230     t=   531249.6
Qu     129709 E=     -386.7832515254 steps=  861 RMS= 0.78527E-03 Markov E=    -401.9444230     t=   531253.4
Qu     129710 E=     -400.2244215083 steps=  540 RMS= 0.96123E-03 Markov E=    -401.9444230     t=   531255.3
Qu     129711 E=     -369.6135740828 steps=  627 RMS= 0.80663E-03 Markov E=    -400.2244215     t=   531257.7
Qu     129712 E=     -370.1337869117 steps=  839 RMS= 0.86628E-03 Markov E=    -400.2244215     t=   531261.3
Qu     129713 E=     -396.7905151293 steps=  552 RMS= 0.97111E-03 Markov E=    -400.2244215     t=   531263.4
Qu     129714 E=     -400.2244125228 steps=  429 RMS= 0.91364E-03 Markov E=    -400.2244215     t=   531264.7
Qu     129715 E=     -386.1318754129 steps=  438 RMS= 0.78541E-03 Markov E=    -400.2244125     t=   531266.1
Qu     129716 E=     -396.8943112888 steps=  482 RMS= 0.83829E-03 Markov E=    -400.2244125     t=   531267.7
Qu     129717 E=     -384.6366067534 steps=  683 RMS= 0.44721E-03 Markov E=    -400.2244125     t=   531270.5
Qu     129718 E=     -397.0454127063 steps=  819 RMS= 0.99620E-03 Markov E=    -400.2244125     t=   531274.1
Qu     129719 E=     -394.0310341219 steps=  487 RMS= 0.75643E-03 Markov E=    -400.2244125     t=   531275.7
Qu     129720 E=     -391.5387739232 steps=  602 RMS= 0.68346E-03 Markov E=    -400.2244125     t=   531278.0
Qu     129721 E=     -384.2005042812 steps=  499 RMS= 0.94091E-03 Markov E=    -400.2244125     t=   531279.8
Qu     129722 E=     -394.4435300416 steps=  517 RMS= 0.82021E-03 Markov E=    -400.2244125     t=   531281.6
Qu     129723 E=     -396.8931668212 steps=  375 RMS= 0.90503E-03 Markov E=    -400.2244125     t=   531282.7
Qu     129724 E=     -382.0767268676 steps=  639 RMS= 0.92185E-03 Markov E=    -400.2244125     t=   531285.3
Qu     129725 E=     -369.7215531071 steps=  963 RMS= 0.84115E-03 Markov E=    -400.2244125     t=   531289.4
Qu     129726 E=     -391.4344232573 steps=  527 RMS= 0.99223E-03 Markov E=    -400.2244125     t=   531291.2
Qu     129727 E=     -390.9740339845 steps=  750 RMS= 0.92296E-03 Markov E=    -400.2244125     t=   531294.3
Qu     129728 E=     -389.7442858059 steps=  604 RMS= 0.99545E-03 Markov E=    -400.2244125     t=   531296.7
Qu     129729 E=     -396.8931587203 steps=  789 RMS= 0.83556E-03 Markov E=    -400.2244125     t=   531300.0
Qu     129730 E=     -386.1660662197 steps=  660 RMS= 0.87941E-03 Markov E=    -400.2244125     t=   531302.6
Qu     129731 E=     -382.3387605757 steps=  436 RMS= 0.89452E-03 Markov E=    -400.2244125     t=   531304.0
Qu     129732 E=     -396.8931858782 steps=  658 RMS= 0.91690E-03 Markov E=    -400.2244125     t=   531306.5
Qu     129733 E=     -371.0394979664 steps= 1507 RMS= 0.85986E-03 Markov E=    -396.8931859     t=   531313.3
Qu     129734 E=     -398.2304359544 steps=  584 RMS= 0.95810E-03 Markov E=    -396.8931859     t=   531315.5
Qu     129735 E=     -384.6887281071 steps=  578 RMS= 0.95517E-03 Markov E=    -398.2304360     t=   531317.6
Qu     129736 E=     -395.7317164519 steps=  732 RMS= 0.77083E-03 Markov E=    -398.2304360     t=   531320.7
Qu     129737 E=     -397.7460220044 steps=  424 RMS= 0.82579E-03 Markov E=    -398.2304360     t=   531322.0
Qu     129738 E=     -399.0173699444 steps=  486 RMS= 0.96309E-03 Markov E=    -398.2304360     t=   531323.7
Qu     129739 E=     -389.1437038106 steps=  337 RMS= 0.89191E-03 Markov E=    -399.0173699     t=   531324.6
Qu     129740 E=     -373.6351051238 steps=  567 RMS= 0.91790E-03 Markov E=    -399.0173699     t=   531326.8
Qu     129741 E=     -379.4422786518 steps=  851 RMS= 0.87154E-03 Markov E=    -399.0173699     t=   531330.4
Qu     129742 E=     -389.1845510270 steps=  396 RMS= 0.98228E-03 Markov E=    -399.0173699     t=   531331.6
Qu     129743 E=     -391.3783365856 steps=  539 RMS= 0.86620E-03 Markov E=    -399.0173699     t=   531333.5
Qu     129744 E=     -395.0033022712 steps=  700 RMS= 0.77262E-03 Markov E=    -399.0173699     t=   531336.4
Qu     129745 E=     -394.2586744838 steps=  605 RMS= 0.98282E-03 Markov E=    -399.0173699     t=   531338.8
Qu     129746 E=     -388.2224135456 steps=  438 RMS= 0.86078E-03 Markov E=    -394.2586745     t=   531340.2
Qu     129747 E=     -374.2852411449 steps=  453 RMS= 0.90207E-03 Markov E=    -394.2586745     t=   531341.6
Qu     129748 E=     -378.7068203350 steps= 1127 RMS= 0.95876E-03 Markov E=    -394.2586745     t=   531347.0
Qu     129749 E=     -376.9550450750 steps=  671 RMS= 0.98665E-03 Markov E=    -394.2586745     t=   531349.7
Qu     129750 E=     -390.0125395449 steps=  518 RMS= 0.89459E-03 Markov E=    -394.2586745     t=   531351.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     129751 E=     -397.4167353668 steps=  458 RMS= 0.96519E-03 Markov E=    -394.2586745     t=   531353.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  129752  did not converge
Qu     129752 E=     -384.0995673198 steps=  989 RMS= 0.56230E-02 Markov E=    -397.4167354     t=   531357.8
Qu     129753 E=     -385.8994403705 steps=  966 RMS= 0.86324E-03 Markov E=    -397.4167354     t=   531362.2
Qu     129754 E=     -402.7766211368 steps=  374 RMS= 0.92029E-03 Markov E=    -397.4167354     t=   531363.3
WARNING - Quench  129755  did not converge
Qu     129755 E=  2632933.5323370020 steps=10000 RMS=  2.4990     Markov E=    -402.7766211     t=   531420.1
Qu     129756 E=     -390.9625586004 steps=  546 RMS= 0.79092E-03 Markov E=    -402.7766211     t=   531422.1
Qu     129757 E=     -393.6961155144 steps=  376 RMS= 0.92846E-03 Markov E=    -402.7766211     t=   531423.2
Qu     129758 E=     -402.7766147433 steps=  439 RMS= 0.94711E-03 Markov E=    -402.7766211     t=   531424.5
Qu     129759 E=     -399.0756276304 steps=  471 RMS= 0.82048E-03 Markov E=    -402.7766147     t=   531426.1
Qu     129760 E=     -397.7306757168 steps=  466 RMS= 0.96856E-03 Markov E=    -402.7766147     t=   531427.6
Qu     129761 E=     -387.9042817527 steps=  766 RMS= 0.95384E-03 Markov E=    -402.7766147     t=   531430.8
Qu     129762 E=     -386.2201981039 steps=  546 RMS= 0.83624E-03 Markov E=    -402.7766147     t=   531432.8
Qu     129763 E=     -398.7177474761 steps=  429 RMS= 0.97569E-03 Markov E=    -402.7766147     t=   531434.1
Qu     129764 E=     -393.4087092034 steps=  767 RMS= 0.97487E-03 Markov E=    -398.7177475     t=   531437.3
Qu     129765 E=     -385.8159119271 steps=  717 RMS= 0.75178E-03 Markov E=    -398.7177475     t=   531440.1
Qu     129766 E=     -392.1461390768 steps=  473 RMS= 0.90147E-03 Markov E=    -398.7177475     t=   531441.7
Qu     129767 E=     -387.7511966893 steps=  840 RMS= 0.91503E-03 Markov E=    -398.7177475     t=   531445.2
Qu     129768 E=     -398.7177434008 steps=  451 RMS= 0.95330E-03 Markov E=    -398.7177475     t=   531446.7
Qu     129769 E=     -392.5011567521 steps=  491 RMS= 0.77262E-03 Markov E=    -398.7177434     t=   531448.4
Qu     129770 E=     -398.7177524211 steps=  476 RMS= 0.92970E-03 Markov E=    -398.7177434     t=   531450.0
Qu     129771 E=     -383.9250052203 steps=  569 RMS= 0.86020E-03 Markov E=    -398.7177524     t=   531452.1
Qu     129772 E=     -380.9350275149 steps=  682 RMS= 0.83369E-03 Markov E=    -398.7177524     t=   531454.8
Qu     129773 E=     -398.7177439076 steps=  499 RMS= 0.78557E-03 Markov E=    -398.7177524     t=   531456.5
Qu     129774 E=     -398.7177433579 steps=  404 RMS= 0.90022E-03 Markov E=    -398.7177439     t=   531457.8
Qu     129775 E=     -377.9204710807 steps=  720 RMS= 0.96033E-03 Markov E=    -398.7177434     t=   531460.7
Qu     129776 E=     -393.5387966533 steps=  485 RMS= 0.93218E-03 Markov E=    -398.7177434     t=   531462.4
Qu     129777 E=     2113.3756846656 steps=  811 RMS= 0.89010E-03 Markov E=    -398.7177434     t=   531465.9
Qu     129778 E=     -397.8467692627 steps=  407 RMS= 0.90113E-03 Markov E=    -398.7177434     t=   531467.2
Qu     129779 E=     -391.9772797312 steps=  863 RMS= 0.85634E-03 Markov E=    -397.8467693     t=   531471.0
Qu     129780 E=     -397.8468065290 steps=  424 RMS= 0.88275E-03 Markov E=    -397.8467693     t=   531472.3
Qu     129781 E=     -397.8467987507 steps=  426 RMS= 0.87914E-03 Markov E=    -397.8468065     t=   531473.7
Qu     129782 E=     -398.7175781189 steps=  462 RMS= 0.96372E-03 Markov E=    -397.8467988     t=   531475.2
Qu     129783 E=     -392.5011392039 steps=  506 RMS= 0.90206E-03 Markov E=    -398.7175781     t=   531477.0
Qu     129784 E=     -381.2314061338 steps=  703 RMS= 0.83913E-03 Markov E=    -398.7175781     t=   531479.8
Qu     129785 E=     -388.2595648894 steps=  547 RMS= 0.91842E-03 Markov E=    -398.7175781     t=   531481.8
Qu     129786 E=     -391.4141837018 steps=  749 RMS= 0.92434E-03 Markov E=    -398.7175781     t=   531484.9
Qu     129787 E=     -398.7177257167 steps=  456 RMS= 0.92179E-03 Markov E=    -398.7175781     t=   531486.4
Qu     129788 E=     -393.5131072769 steps=  455 RMS= 0.92576E-03 Markov E=    -398.7177257     t=   531487.9
Qu     129789 E=     -398.7177457954 steps=  482 RMS= 0.88741E-03 Markov E=    -398.7177257     t=   531489.5
Qu     129790 E=     -403.0433125022 steps=  395 RMS= 0.97842E-03 Markov E=    -398.7177458     t=   531490.7
Qu     129791 E=     -395.3248925445 steps=  529 RMS= 0.97773E-03 Markov E=    -403.0433125     t=   531492.6
Qu     129792 E=     2937.0199424805 steps= 1185 RMS= 0.93878E-03 Markov E=    -403.0433125     t=   531498.2
Qu     129793 E=     -385.2017144275 steps=  778 RMS= 0.95988E-03 Markov E=    -403.0433125     t=   531501.4
Qu     129794 E=     -380.7208471921 steps=  860 RMS= 0.81735E-03 Markov E=    -403.0433125     t=   531505.0
Qu     129795 E=     -391.5088042349 steps=  565 RMS= 0.83845E-03 Markov E=    -403.0433125     t=   531507.1
Qu     129796 E=     -381.8083993652 steps=  762 RMS= 0.90638E-03 Markov E=    -403.0433125     t=   531510.2
Qu     129797 E=     -399.9936082325 steps=  629 RMS= 0.82462E-03 Markov E=    -403.0433125     t=   531512.6
Qu     129798 E=     -403.0439344679 steps=  454 RMS= 0.99684E-03 Markov E=    -403.0433125     t=   531514.1
Qu     129799 E=     -392.4060490167 steps=  653 RMS= 0.97015E-03 Markov E=    -403.0439345     t=   531516.6
Qu     129800 E=     -403.0432906606 steps=  346 RMS= 0.98991E-03 Markov E=    -403.0439345     t=   531517.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     129801 E=     3272.9483834232 steps=  915 RMS= 0.85774E-03 Markov E=    -403.0432907     t=   531521.7
Qu     129802 E=     -397.2425801979 steps=  464 RMS= 0.94042E-03 Markov E=    -403.0432907     t=   531523.2
Qu     129803 E=     -403.0433149268 steps=  246 RMS= 0.75285E-03 Markov E=    -403.0432907     t=   531523.8
Qu     129804 E=     -398.7177430728 steps=  458 RMS= 0.94244E-03 Markov E=    -403.0433149     t=   531525.3
Qu     129805 E=     -381.1050242659 steps=  867 RMS= 0.62191E-03 Markov E=    -403.0433149     t=   531529.1
Qu     129806 E=     -396.2284931313 steps=  415 RMS= 0.89438E-03 Markov E=    -403.0433149     t=   531530.4
Qu     129807 E=     -403.0433184583 steps=  369 RMS= 0.99238E-03 Markov E=    -403.0433149     t=   531531.4
Qu     129808 E=     -383.8365780738 steps=  811 RMS= 0.65215E-03 Markov E=    -403.0433185     t=   531534.9
Qu     129809 E=     -403.0432743588 steps=  320 RMS= 0.80287E-03 Markov E=    -403.0433185     t=   531535.7
Qu     129810 E=     -392.4059734884 steps=  355 RMS= 0.97775E-03 Markov E=    -403.0432744     t=   531536.7
Qu     129811 E=     -393.4316222857 steps=  737 RMS= 0.95567E-03 Markov E=    -403.0432744     t=   531539.7
Qu     129812 E=     -393.5148071753 steps=  646 RMS= 0.80809E-03 Markov E=    -403.0432744     t=   531542.3
Qu     129813 E=     -390.9320333559 steps=  742 RMS= 0.89258E-03 Markov E=    -403.0432744     t=   531545.3
Qu     129814 E=     -393.3990195426 steps=  570 RMS= 0.86373E-03 Markov E=    -403.0432744     t=   531547.4
Qu     129815 E=     -384.7606623150 steps=  797 RMS= 0.80844E-03 Markov E=    -403.0432744     t=   531550.7
Qu     129816 E=     -392.0105971475 steps=  679 RMS= 0.97751E-03 Markov E=    -403.0432744     t=   531553.3
Qu     129817 E=     -390.9328495800 steps=  710 RMS= 0.90103E-03 Markov E=    -403.0432744     t=   531556.1
Qu     129818 E=     -388.0712231708 steps=  994 RMS= 0.78047E-03 Markov E=    -403.0432744     t=   531560.5
Qu     129819 E=     -383.5848686487 steps=  748 RMS= 0.84592E-03 Markov E=    -403.0432744     t=   531563.5
Qu     129820 E=     -387.2290457436 steps=  654 RMS= 0.87094E-03 Markov E=    -403.0432744     t=   531566.0
Qu     129821 E=     -397.8094686733 steps=  553 RMS= 0.89480E-03 Markov E=    -403.0432744     t=   531568.1
Qu     129822 E=     -384.8938101251 steps=  595 RMS= 0.82975E-03 Markov E=    -403.0432744     t=   531570.3
Qu     129823 E=     -393.3945218064 steps=  515 RMS= 0.98703E-03 Markov E=    -403.0432744     t=   531572.1
Qu     129824 E=     -391.5087782352 steps=  587 RMS= 0.88501E-03 Markov E=    -403.0432744     t=   531574.3
Qu     129825 E=     -398.7177453430 steps=  451 RMS= 0.98542E-03 Markov E=    -403.0432744     t=   531575.7
Qu     129826 E=     -386.3198181971 steps=  885 RMS= 0.64372E-03 Markov E=    -403.0432744     t=   531579.5
Qu     129827 E=     -397.5607669484 steps=  357 RMS= 0.84933E-03 Markov E=    -403.0432744     t=   531580.6
Qu     129828 E=     -383.4765359345 steps=  569 RMS= 0.99223E-03 Markov E=    -403.0432744     t=   531582.6
Qu     129829 E=     -386.6396056616 steps=  701 RMS= 0.63277E-03 Markov E=    -403.0432744     t=   531585.5
Qu     129830 E=     -392.0401502891 steps=  505 RMS= 0.96986E-03 Markov E=    -403.0432744     t=   531587.3
Qu     129831 E=     -392.1461506610 steps=  507 RMS= 0.97535E-03 Markov E=    -403.0432744     t=   531589.1
Qu     129832 E=     -389.8566937230 steps=  807 RMS= 0.88000E-03 Markov E=    -403.0432744     t=   531592.6
Qu     129833 E=     -403.0433084026 steps=  402 RMS= 0.98400E-03 Markov E=    -403.0432744     t=   531593.9
Qu     129834 E=     -378.6285462435 steps=  604 RMS= 0.96809E-03 Markov E=    -403.0433084     t=   531596.1
Qu     129835 E=     -381.4582380519 steps=  691 RMS= 0.99261E-03 Markov E=    -403.0433084     t=   531598.8
Qu     129836 E=     -400.3386015659 steps=  383 RMS= 0.86584E-03 Markov E=    -403.0433084     t=   531600.0
Qu     129837 E=     -391.5957009374 steps=  582 RMS= 0.99020E-03 Markov E=    -400.3386016     t=   531602.1
Qu     129838 E=     -388.8652907939 steps=  582 RMS= 0.77341E-03 Markov E=    -400.3386016     t=   531604.4
Qu     129839 E=     -393.5743440573 steps=  498 RMS= 0.75171E-03 Markov E=    -400.3386016     t=   531606.1
Qu     129840 E=     -393.1029812840 steps=  484 RMS= 0.96185E-03 Markov E=    -400.3386016     t=   531607.7
Qu     129841 E=     -400.3386025759 steps=  409 RMS= 0.81054E-03 Markov E=    -400.3386016     t=   531609.0
Qu     129842 E=     -388.7469552291 steps=  607 RMS= 0.78986E-03 Markov E=    -400.3386026     t=   531611.3
Qu     129843 E=     -396.6516703528 steps=  483 RMS= 0.94311E-03 Markov E=    -400.3386026     t=   531612.9
Qu     129844 E=     -382.1566711307 steps=  694 RMS= 0.69425E-03 Markov E=    -400.3386026     t=   531615.7
Qu     129845 E=     -388.7480258384 steps=  616 RMS= 0.82278E-03 Markov E=    -400.3386026     t=   531618.0
Qu     129846 E=     -378.7454828261 steps=  766 RMS= 0.90266E-03 Markov E=    -400.3386026     t=   531621.2
Qu     129847 E=     -396.7148199866 steps=  574 RMS= 0.79228E-03 Markov E=    -400.3386026     t=   531623.3
Qu     129848 E=     -396.6516730277 steps=  652 RMS= 0.98436E-03 Markov E=    -400.3386026     t=   531625.9
Qu     129849 E=     -384.3911813235 steps=  491 RMS= 0.89524E-03 Markov E=    -400.3386026     t=   531627.5
Qu     129850 E=     -388.8722364027 steps=  615 RMS= 0.87017E-03 Markov E=    -400.3386026     t=   531629.8
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     129851 E=     -387.9538149880 steps=  425 RMS= 0.82161E-03 Markov E=    -400.3386026     t=   531631.2
Qu     129852 E=     -396.6516679717 steps=  476 RMS= 0.81124E-03 Markov E=    -400.3386026     t=   531632.8
Qu     129853 E=   149513.6835191144 steps= 6070 RMS= 0.66973E-03 Markov E=    -400.3386026     t=   531665.9
Qu     129854 E=     -382.5091126592 steps=  495 RMS= 0.90735E-03 Markov E=    -400.3386026     t=   531667.6
Qu     129855 E=     -386.1880595382 steps=  494 RMS= 0.94915E-03 Markov E=    -400.3386026     t=   531669.4
Qu     129856 E=     -383.2695373339 steps=  789 RMS= 0.62339E-03 Markov E=    -400.3386026     t=   531672.7
Qu     129857 E=     -396.6516731309 steps=  407 RMS= 0.88717E-03 Markov E=    -400.3386026     t=   531674.0
Qu     129858 E=     -400.3367946682 steps=  369 RMS= 0.91336E-03 Markov E=    -400.3386026     t=   531675.0
Qu     129859 E=     -385.9627411624 steps=  834 RMS= 0.82651E-03 Markov E=    -400.3367947     t=   531678.8
Qu     129860 E=     -400.0012455906 steps= 1213 RMS= 0.99652E-03 Markov E=    -400.3367947     t=   531684.5
Qu     129861 E=     -380.0718860415 steps=  435 RMS= 0.65741E-03 Markov E=    -400.3367947     t=   531685.9
Qu     129862 E=     -383.5777483617 steps=  781 RMS= 0.98180E-03 Markov E=    -400.3367947     t=   531689.1
Qu     129863 E=     -395.1892420731 steps=  436 RMS= 0.89694E-03 Markov E=    -400.3367947     t=   531690.6
Qu     129864 E=     -390.8937127592 steps=  703 RMS= 0.86707E-03 Markov E=    -400.3367947     t=   531693.5
Qu     129865 E=     -396.7438924722 steps=  456 RMS= 0.89388E-03 Markov E=    -400.3367947     t=   531695.0
Qu     129866 E=     -398.6816497546 steps=  525 RMS= 0.85443E-03 Markov E=    -400.3367947     t=   531696.9
Qu     129867 E=     -388.8889288785 steps=  515 RMS= 0.88856E-03 Markov E=    -400.3367947     t=   531698.7
Qu     129868 E=     -386.8655354556 steps=  443 RMS= 0.92332E-03 Markov E=    -400.3367947     t=   531700.1
Qu     129869 E=     -388.8891049237 steps=  678 RMS= 0.91162E-03 Markov E=    -400.3367947     t=   531702.8
Qu     129870 E=     -396.7438968537 steps=  433 RMS= 0.88698E-03 Markov E=    -400.3367947     t=   531704.2
Qu     129871 E=     -397.0875165151 steps=  490 RMS= 0.75688E-03 Markov E=    -400.3367947     t=   531705.9
Qu     129872 E=     -378.1636450915 steps=  684 RMS= 0.90118E-03 Markov E=    -400.3367947     t=   531708.6
Qu     129873 E=     -400.3367571341 steps=  269 RMS= 0.97289E-03 Markov E=    -400.3367947     t=   531709.3
Qu     129874 E=     -379.3712306362 steps=  884 RMS= 0.79023E-03 Markov E=    -400.3367571     t=   531713.3
Qu     129875 E=     -380.8617422570 steps=  672 RMS= 0.87986E-03 Markov E=    -400.3367571     t=   531716.0
Qu     129876 E=     -400.3367947932 steps=  344 RMS= 0.85423E-03 Markov E=    -400.3367571     t=   531716.9
Qu     129877 E=     -395.0313511794 steps=  324 RMS= 0.96126E-03 Markov E=    -400.3367948     t=   531717.8
Qu     129878 E=     -396.7439021645 steps=  481 RMS= 0.75731E-03 Markov E=    -400.3367948     t=   531719.4
Qu     129879 E=     -400.3367966963 steps=  335 RMS= 0.91551E-03 Markov E=    -400.3367948     t=   531720.4
Qu     129880 E=     -391.1876901985 steps=  720 RMS= 0.91399E-03 Markov E=    -400.3367967     t=   531723.3
Qu     129881 E=     2979.8695702290 steps=  698 RMS= 0.92256E-03 Markov E=    -400.3367967     t=   531726.1
Qu     129882 E=     -387.4341206219 steps=  473 RMS= 0.98812E-03 Markov E=    -400.3367967     t=   531727.7
Qu     129883 E=     -391.2247175502 steps=  659 RMS= 0.91417E-03 Markov E=    -400.3367967     t=   531730.2
Qu     129884 E=     -400.3367870184 steps=  798 RMS= 0.99095E-03 Markov E=    -400.3367967     t=   531733.6
Qu     129885 E=     -388.8889304043 steps=  542 RMS= 0.99969E-03 Markov E=    -400.3367870     t=   531735.6
Qu     129886 E=     -396.7438908559 steps=  523 RMS= 0.99836E-03 Markov E=    -400.3367870     t=   531737.4
Qu     129887 E=     -396.7438630709 steps=  441 RMS= 0.98921E-03 Markov E=    -396.7438909     t=   531738.8
Qu     129888 E=     2975.0147479198 steps=  589 RMS= 0.78570E-03 Markov E=    -396.7438631     t=   531741.1
Qu     129889 E=     -381.9874944346 steps=  776 RMS= 0.90202E-03 Markov E=    -396.7438631     t=   531744.3
Qu     129890 E=     -376.0565127221 steps=  896 RMS= 0.66564E-03 Markov E=    -396.7438631     t=   531748.2
Qu     129891 E=     -391.7005514486 steps=  550 RMS= 0.93630E-03 Markov E=    -396.7438631     t=   531750.2
Qu     129892 E=     -378.5739426440 steps=  581 RMS= 0.72186E-03 Markov E=    -396.7438631     t=   531752.4
Qu     129893 E=     -396.7455511708 steps=  504 RMS= 0.81524E-03 Markov E=    -396.7438631     t=   531754.1
Qu     129894 E=     -378.5452153946 steps=  761 RMS= 0.74357E-03 Markov E=    -396.7455512     t=   531757.4
Qu     129895 E=     -375.1119721058 steps=  952 RMS= 0.97297E-03 Markov E=    -396.7455512     t=   531761.2
Qu     129896 E=     -390.9511295091 steps=  296 RMS= 0.98338E-03 Markov E=    -396.7455512     t=   531762.0
Qu     129897 E=     -390.8378330130 steps=  469 RMS= 0.90994E-03 Markov E=    -396.7455512     t=   531763.5
Qu     129898 E=     -395.2514216295 steps=  348 RMS= 0.91864E-03 Markov E=    -396.7455512     t=   531764.6
Qu     129899 E=     -382.6215129514 steps=  601 RMS= 0.97898E-03 Markov E=    -395.2514216     t=   531766.8
Qu     129900 E=     -390.6957710377 steps=  724 RMS= 0.91615E-03 Markov E=    -395.2514216     t=   531769.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     129901 E=     -381.9873892002 steps=  699 RMS= 0.89199E-03 Markov E=    -390.6957710     t=   531772.7
WARNING - Quench  129902  did not converge
Qu     129902 E=  1017788.1721630290 steps=10000 RMS=  2.4795     Markov E=    -390.6957710     t=   531828.5
Qu     129903 E=     -370.1304868554 steps=  761 RMS= 0.94911E-03 Markov E=    -390.6957710     t=   531831.6
Qu     129904 E=     -391.6745453006 steps=  399 RMS= 0.98698E-03 Markov E=    -390.6957710     t=   531832.8
Qu     129905 E=     -381.3602018181 steps=  591 RMS= 0.89328E-03 Markov E=    -391.6745453     t=   531835.0
Qu     129906 E=     -391.6745360114 steps=  306 RMS= 0.90251E-03 Markov E=    -391.6745453     t=   531835.8
Qu     129907 E=     -378.2088494343 steps=  597 RMS= 0.89724E-03 Markov E=    -391.6745360     t=   531838.0
Qu     129908 E=     -391.6745358115 steps=  363 RMS= 0.96871E-03 Markov E=    -391.6745360     t=   531839.1
Qu     129909 E=     -388.8401535869 steps=  702 RMS= 0.94478E-03 Markov E=    -391.6745358     t=   531842.0
Qu     129910 E=     -392.0015472715 steps=  616 RMS= 0.97751E-03 Markov E=    -391.6745358     t=   531844.4
Qu     129911 E=     -391.9925581956 steps=  462 RMS= 0.73680E-03 Markov E=    -392.0015473     t=   531846.0
Qu     129912 E=     2985.6800038231 steps=  616 RMS= 0.89823E-03 Markov E=    -391.9925582     t=   531848.4
Qu     129913 E=     -379.3760481567 steps=  752 RMS= 0.99069E-03 Markov E=    -391.9925582     t=   531851.4
Qu     129914 E=     -391.8266808719 steps=  761 RMS= 0.65534E-03 Markov E=    -391.9925582     t=   531854.7
Qu     129915 E=     -378.7925700828 steps=  860 RMS= 0.85621E-03 Markov E=    -391.8266809     t=   531858.4
Qu     129916 E=     -389.4448128149 steps=  414 RMS= 0.77123E-03 Markov E=    -391.8266809     t=   531859.7
Qu     129917 E=     1187.9486043304 steps=  516 RMS= 0.99725E-03 Markov E=    -391.8266809     t=   531861.5
Qu     129918 E=     -377.5344897400 steps=  597 RMS= 0.93757E-03 Markov E=    -391.8266809     t=   531863.8
Qu     129919 E=     -384.9758790062 steps=  996 RMS= 0.92042E-03 Markov E=    -391.8266809     t=   531868.3
Qu     129920 E=     -389.0213727934 steps=  306 RMS= 0.97877E-03 Markov E=    -391.8266809     t=   531869.2
Qu     129921 E=     -384.8256979246 steps=  584 RMS= 0.46885E-03 Markov E=    -391.8266809     t=   531871.3
Qu     129922 E=     -386.9556417005 steps=  439 RMS= 0.69158E-03 Markov E=    -391.8266809     t=   531872.7
Qu     129923 E=     -388.8673744155 steps=  393 RMS= 0.99236E-03 Markov E=    -391.8266809     t=   531873.9
Qu     129924 E=     -389.8261709132 steps=  358 RMS= 0.82409E-03 Markov E=    -391.8266809     t=   531874.9
Qu     129925 E=     -388.7399897970 steps=  279 RMS= 0.94006E-03 Markov E=    -391.8266809     t=   531875.6
Qu     129926 E=     -397.1398199543 steps=  492 RMS= 0.93526E-03 Markov E=    -391.8266809     t=   531877.4
Qu     129927 E=     -385.7748035163 steps=  733 RMS= 0.62621E-03 Markov E=    -397.1398200     t=   531880.4
Qu     129928 E=     -383.8405712120 steps=  498 RMS= 0.96032E-03 Markov E=    -397.1398200     t=   531882.1
Qu     129929 E=     2107.1161039519 steps=  872 RMS= 0.83413E-03 Markov E=    -397.1398200     t=   531885.9
Qu     129930 E=     -397.1398015183 steps=  279 RMS= 0.86247E-03 Markov E=    -397.1398200     t=   531886.6
Qu     129931 E=     -390.1806166053 steps=  346 RMS= 0.96021E-03 Markov E=    -397.1398015     t=   531887.6
Qu     129932 E=     -393.2331179351 steps=  607 RMS= 0.79847E-03 Markov E=    -397.1398015     t=   531889.8
Qu     129933 E=     3290.7874090188 steps=  913 RMS= 0.89303E-03 Markov E=    -397.1398015     t=   531893.8
Qu     129934 E=     -390.1748967891 steps=  423 RMS= 0.88743E-03 Markov E=    -397.1398015     t=   531895.1
Qu     129935 E=     -391.7354639952 steps=  620 RMS= 0.93255E-03 Markov E=    -397.1398015     t=   531897.5
Qu     129936 E=     -384.3282650163 steps=  696 RMS= 0.70586E-03 Markov E=    -397.1398015     t=   531900.2
Qu     129937 E=     -396.9867925290 steps=  432 RMS= 0.69446E-03 Markov E=    -397.1398015     t=   531901.6
Qu     129938 E=     -389.1421362666 steps=  476 RMS= 0.98603E-03 Markov E=    -396.9867925     t=   531903.2
Qu     129939 E=     -396.9867930703 steps=  398 RMS= 0.83183E-03 Markov E=    -396.9867925     t=   531904.4
Qu     129940 E=     -390.4933685492 steps=  509 RMS= 0.84465E-03 Markov E=    -396.9867931     t=   531906.2
Qu     129941 E=     -392.3696075122 steps=  383 RMS= 0.99234E-03 Markov E=    -396.9867931     t=   531907.4
Qu     129942 E=     -377.3652027593 steps=  701 RMS= 0.85325E-03 Markov E=    -396.9867931     t=   531910.2
Qu     129943 E=     -393.5327011502 steps=  799 RMS= 0.66336E-03 Markov E=    -396.9867931     t=   531913.7
Qu     129944 E=     -387.6677661008 steps=  641 RMS= 0.92602E-03 Markov E=    -396.9867931     t=   531916.2
Qu     129945 E=     -391.0446318538 steps=  422 RMS= 0.72948E-03 Markov E=    -396.9867931     t=   531917.6
Qu     129946 E=     -381.8914728554 steps=  509 RMS= 0.98787E-03 Markov E=    -396.9867931     t=   531919.4
Qu     129947 E=     -397.6090382301 steps=  386 RMS= 0.82499E-03 Markov E=    -396.9867931     t=   531920.5
Qu     129948 E=     -386.7086912902 steps=  434 RMS= 0.83318E-03 Markov E=    -397.6090382     t=   531921.9
Qu     129949 E=     -389.2693097648 steps=  820 RMS= 0.97606E-03 Markov E=    -397.6090382     t=   531925.3
Qu     129950 E=     -397.6090269949 steps=  429 RMS= 0.91249E-03 Markov E=    -397.6090382     t=   531926.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     129951 E=     -386.9942203130 steps=  845 RMS= 0.77794E-03 Markov E=    -397.6090270     t=   531930.2
Qu     129952 E=     -381.9978352134 steps=  447 RMS= 0.99728E-03 Markov E=    -397.6090270     t=   531931.6
Qu     129953 E=     -396.4428386803 steps=  392 RMS= 0.80193E-03 Markov E=    -397.6090270     t=   531932.8
Qu     129954 E=     -395.7619211192 steps=  413 RMS= 0.77789E-03 Markov E=    -397.6090270     t=   531934.0
Qu     129955 E=     -383.2715655358 steps=  747 RMS= 0.98785E-03 Markov E=    -397.6090270     t=   531937.2
Qu     129956 E=     -397.6090227265 steps=  351 RMS= 0.98708E-03 Markov E=    -397.6090270     t=   531938.2
Qu     129957 E=     2090.9989639883 steps=  698 RMS= 0.91550E-03 Markov E=    -397.6090227     t=   531941.0
Qu     129958 E=     -393.4888013283 steps=  592 RMS= 0.92350E-03 Markov E=    -397.6090227     t=   531943.3
Qu     129959 E=     -379.8278014071 steps=  505 RMS= 0.95931E-03 Markov E=    -397.6090227     t=   531945.1
Qu     129960 E=     -383.7695463317 steps=  465 RMS= 0.77033E-03 Markov E=    -397.6090227     t=   531946.6
Qu     129961 E=     -397.5371817897 steps=  460 RMS= 0.90124E-03 Markov E=    -397.6090227     t=   531948.2
Qu     129962 E=     -388.3459373586 steps=  798 RMS= 0.99582E-03 Markov E=    -397.5371818     t=   531951.6
Qu     129963 E=     -392.5844788990 steps=  390 RMS= 0.96064E-03 Markov E=    -397.5371818     t=   531952.8
Qu     129964 E=     -391.5987022120 steps=  532 RMS= 0.97679E-03 Markov E=    -397.5371818     t=   531954.7
Qu     129965 E=     -391.0950794539 steps=  531 RMS= 0.92621E-03 Markov E=    -397.5371818     t=   531956.6
Qu     129966 E=     -389.6605251716 steps=  924 RMS= 0.93750E-03 Markov E=    -397.5371818     t=   531960.8
Qu     129967 E=     -377.7719285995 steps=  810 RMS= 0.86653E-03 Markov E=    -397.5371818     t=   531964.1
Qu     129968 E=     -397.5370664446 steps=  462 RMS= 0.87398E-03 Markov E=    -397.5371818     t=   531965.7
Qu     129969 E=     -376.6086804533 steps=  776 RMS= 0.68297E-03 Markov E=    -397.5370664     t=   531968.8
Qu     129970 E=     -381.7402776554 steps=  689 RMS= 0.85719E-03 Markov E=    -397.5370664     t=   531971.5
Qu     129971 E=     -387.5312856823 steps=  425 RMS= 0.93968E-03 Markov E=    -397.5370664     t=   531972.8
Qu     129972 E=     -391.6336080222 steps=  619 RMS= 0.89832E-03 Markov E=    -397.5370664     t=   531975.2
Qu     129973 E=     2076.1341382212 steps=  474 RMS= 0.97705E-03 Markov E=    -397.5370664     t=   531976.8
Qu     129974 E=     -382.9823124036 steps=  799 RMS= 0.97789E-03 Markov E=    -397.5370664     t=   531980.1
Qu     129975 E=     -380.2281088579 steps=  431 RMS= 0.79945E-03 Markov E=    -397.5370664     t=   531981.5
Qu     129976 E=     -385.1477427197 steps=  622 RMS= 0.84766E-03 Markov E=    -397.5370664     t=   531983.9
Qu     129977 E=     -386.7804681674 steps=  472 RMS= 0.90672E-03 Markov E=    -397.5370664     t=   531985.5
Qu     129978 E=     -391.0950691298 steps=  472 RMS= 0.97400E-03 Markov E=    -397.5370664     t=   531987.0
Qu     129979 E=     -393.4888200594 steps=  574 RMS= 0.93740E-03 Markov E=    -397.5370664     t=   531989.2
Qu     129980 E=     -379.7302791072 steps=  857 RMS= 0.86665E-03 Markov E=    -397.5370664     t=   531992.7
Qu     129981 E=     -387.2115781831 steps=  562 RMS= 0.72316E-03 Markov E=    -397.5370664     t=   531994.8
Qu     129982 E=     -392.4291125857 steps=  969 RMS= 0.90031E-03 Markov E=    -397.5370664     t=   531999.2
Qu     129983 E=     -383.4573579596 steps=  363 RMS= 0.94580E-03 Markov E=    -397.5370664     t=   532000.2
Qu     129984 E=     -397.5370537817 steps=  385 RMS= 0.80607E-03 Markov E=    -397.5370664     t=   532001.4
Qu     129985 E=     -389.0726321869 steps=  662 RMS= 0.94263E-03 Markov E=    -397.5370538     t=   532004.0
Qu     129986 E=     -394.5088969662 steps=  641 RMS= 0.84737E-03 Markov E=    -397.5370538     t=   532006.5
WARNING - Quench  129987  did not converge
Qu     129987 E=  2316900.9338391420 steps=10000 RMS= 0.20022     Markov E=    -394.5088970     t=   532062.2
Qu     129988 E=     -394.5896496171 steps=  353 RMS= 0.76672E-03 Markov E=    -394.5088970     t=   532063.2
Qu     129989 E=     -394.5896040345 steps=  353 RMS= 0.95557E-03 Markov E=    -394.5896496     t=   532064.2
Qu     129990 E=     -395.6823024157 steps=  460 RMS= 0.81663E-03 Markov E=    -394.5896040     t=   532065.8
Qu     129991 E=     -395.8665857491 steps=  384 RMS= 0.97605E-03 Markov E=    -395.6823024     t=   532066.9
Qu     129992 E=     -395.8665813633 steps=  392 RMS= 0.73834E-03 Markov E=    -395.8665857     t=   532068.1
Qu     129993 E=     -381.6537843315 steps=  697 RMS= 0.93173E-03 Markov E=    -395.8665814     t=   532070.9
Qu     129994 E=     -381.6868694906 steps=  759 RMS= 0.72722E-03 Markov E=    -395.8665814     t=   532074.1
Qu     129995 E=     -386.2938270288 steps=  593 RMS= 0.73329E-03 Markov E=    -395.8665814     t=   532076.4
Qu     129996 E=     -397.3484098025 steps=  391 RMS= 0.80040E-03 Markov E=    -395.8665814     t=   532077.6
Qu     129997 E=     -382.1919038667 steps=  775 RMS= 0.56607E-03 Markov E=    -397.3484098     t=   532080.9
Qu     129998 E=     -375.1428541565 steps= 1136 RMS= 0.92768E-03 Markov E=    -397.3484098     t=   532086.1
Qu     129999 E=     -387.5526586941 steps=  602 RMS= 0.73512E-03 Markov E=    -397.3484098     t=   532088.4
Qu     130000 E=     -370.5472448886 steps=  566 RMS= 0.95704E-03 Markov E=    -397.3484098     t=   532090.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     130001 E=     -388.9307012677 steps=  686 RMS= 0.99711E-03 Markov E=    -397.3484098     t=   532093.4
Qu     130002 E=     -381.7848937254 steps=  532 RMS= 0.59290E-03 Markov E=    -397.3484098     t=   532095.2
Qu     130003 E=     -397.1906110932 steps=  406 RMS= 0.99264E-03 Markov E=    -397.3484098     t=   532096.5
Qu     130004 E=     -397.1906364969 steps=  373 RMS= 0.87231E-03 Markov E=    -397.1906111     t=   532097.6
Qu     130005 E=     -382.0719509007 steps=  608 RMS= 0.87279E-03 Markov E=    -397.1906365     t=   532099.8
Qu     130006 E=     -382.5621888816 steps=  687 RMS= 0.92281E-03 Markov E=    -397.1906365     t=   532102.5
Qu     130007 E=     -397.1906236837 steps=  319 RMS= 0.75943E-03 Markov E=    -397.1906365     t=   532103.4
Qu     130008 E=     -396.0942037312 steps=  570 RMS= 0.73203E-03 Markov E=    -397.1906237     t=   532105.5
Qu     130009 E=     -397.1906507894 steps=  444 RMS= 0.98035E-03 Markov E=    -397.1906237     t=   532106.9
Qu     130010 E=     -392.0130115000 steps=  336 RMS= 0.99101E-03 Markov E=    -397.1906508     t=   532107.8
Qu     130011 E=     -381.7849341456 steps=  554 RMS= 0.96196E-03 Markov E=    -397.1906508     t=   532109.8
Qu     130012 E=     -396.0942067200 steps=  414 RMS= 0.97342E-03 Markov E=    -397.1906508     t=   532111.1
Qu     130013 E=     -396.0941982312 steps=  434 RMS= 0.94332E-03 Markov E=    -396.0942067     t=   532112.5
Qu     130014 E=     -376.2735168103 steps=  527 RMS= 0.88621E-03 Markov E=    -396.0941982     t=   532114.3
Qu     130015 E=     -381.8421945270 steps=  517 RMS= 0.91962E-03 Markov E=    -396.0941982     t=   532116.1
Qu     130016 E=     -396.0941838514 steps=  608 RMS= 0.77885E-03 Markov E=    -396.0941982     t=   532118.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130017  did not converge
Qu     130017 E=   997879.5747059056 steps= 9266 RMS= 0.52632E-01 Markov E=    -396.0941839     t=   532171.4
Qu     130018 E=     -397.1906481081 steps=  345 RMS= 0.74457E-03 Markov E=    -396.0941839     t=   532172.3
Qu     130019 E=     -397.1906520041 steps=  443 RMS= 0.83445E-03 Markov E=    -397.1906481     t=   532173.8
Qu     130020 E=     -397.1906395685 steps=  391 RMS= 0.87808E-03 Markov E=    -397.1906520     t=   532174.9
Qu     130021 E=     -396.2617767323 steps=  500 RMS= 0.69544E-03 Markov E=    -397.1906396     t=   532176.7
Qu     130022 E=     -395.0907318107 steps=  803 RMS= 0.92462E-03 Markov E=    -396.2617767     t=   532180.1
Qu     130023 E=     -396.1786027975 steps=  596 RMS= 0.99226E-03 Markov E=    -395.0907318     t=   532182.4
Qu     130024 E=     -386.0644338179 steps=  521 RMS= 0.79684E-03 Markov E=    -396.1786028     t=   532184.2
Qu     130025 E=     -396.1785571771 steps=  349 RMS= 0.99429E-03 Markov E=    -396.1786028     t=   532185.2
Qu     130026 E=     -390.8125043917 steps=  497 RMS= 0.96845E-03 Markov E=    -396.1785572     t=   532186.9
Qu     130027 E=     -382.8786777906 steps=  715 RMS= 0.94310E-03 Markov E=    -396.1785572     t=   532189.8
Qu     130028 E=     -383.1784063078 steps=  541 RMS= 0.76126E-03 Markov E=    -396.1785572     t=   532191.7
Qu     130029 E=     -396.1786185622 steps=  294 RMS= 0.99584E-03 Markov E=    -396.1785572     t=   532192.5
Qu     130030 E=     -396.2171339421 steps=  445 RMS= 0.90173E-03 Markov E=    -396.1786186     t=   532194.0
Qu     130031 E=     -389.4439239161 steps=  485 RMS= 0.98137E-03 Markov E=    -396.2171339     t=   532195.7
Qu     130032 E=     -396.1786513593 steps=  751 RMS= 0.57480E-03 Markov E=    -396.2171339     t=   532198.9
Qu     130033 E=     -396.5696111146 steps=  703 RMS= 0.89619E-03 Markov E=    -396.1786514     t=   532201.8
Qu     130034 E=     -380.1347677998 steps=  744 RMS= 0.95044E-03 Markov E=    -396.5696111     t=   532204.9
Qu     130035 E=     -387.9211486084 steps=  849 RMS= 0.79118E-03 Markov E=    -396.5696111     t=   532208.5
Qu     130036 E=     -396.5696434821 steps=  376 RMS= 0.91917E-03 Markov E=    -396.5696111     t=   532209.6
Qu     130037 E=     -387.9728935062 steps=  536 RMS= 0.86417E-03 Markov E=    -396.5696435     t=   532211.6
Qu     130038 E=     -396.0156281892 steps=  399 RMS= 0.96137E-03 Markov E=    -396.5696435     t=   532212.8
newres> Moving current best minimum to position      5 in the AVOID list E=    -407.0310574    
newres> Energy has not improved since step   125037 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     130039 E=     -395.3880741626 steps=  355 RMS= 0.68353E-03 Markov E=    -395.3881018     t=   532215.8
Qu     130040 E=     -395.3880488964 steps=  285 RMS= 0.95451E-03 Markov E=    -395.3880742     t=   532216.6
Qu     130041 E=     -386.8177080497 steps=  672 RMS= 0.95375E-03 Markov E=    -395.3880489     t=   532219.3
Qu     130042 E=     -393.3579417962 steps=  719 RMS= 0.77107E-03 Markov E=    -395.3880489     t=   532222.3
Qu     130043 E=     -393.7465052988 steps=  378 RMS= 0.93446E-03 Markov E=    -395.3880489     t=   532223.4
Qu     130044 E=     -384.7660131410 steps=  398 RMS= 0.94803E-03 Markov E=    -395.3880489     t=   532224.6
Qu     130045 E=     -395.3880861662 steps=  389 RMS= 0.75922E-03 Markov E=    -395.3880489     t=   532225.8
Qu     130046 E=     -381.7578753814 steps=  793 RMS= 0.98905E-03 Markov E=    -395.3880862     t=   532229.1
Qu     130047 E=     -380.1202932394 steps= 1020 RMS= 0.67160E-03 Markov E=    -395.3880862     t=   532233.5
Qu     130048 E=     -391.1308687675 steps=  865 RMS= 0.72560E-03 Markov E=    -395.3880862     t=   532237.2
Qu     130049 E=     -393.0226453079 steps=  882 RMS= 0.91204E-03 Markov E=    -395.3880862     t=   532241.1
Qu     130050 E=     -371.7830447330 steps=  627 RMS= 0.90295E-03 Markov E=    -395.3880862     t=   532243.4
Acceptance ratio for previous     50 steps=  0.3077  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     130051 E=     -382.8278571806 steps= 1727 RMS= 0.80880E-03 Markov E=    -395.3880862     t=   532252.0
Qu     130052 E=     -395.3886372217 steps=  421 RMS= 0.94729E-03 Markov E=    -395.3880862     t=   532253.3
Qu     130053 E=     -390.8711449005 steps=  361 RMS= 0.87600E-03 Markov E=    -395.3886372     t=   532254.3
Qu     130054 E=     -390.8710556138 steps=  297 RMS= 0.98390E-03 Markov E=    -395.3886372     t=   532255.1
Qu     130055 E=     -388.8147870293 steps=  767 RMS= 0.91207E-03 Markov E=    -395.3886372     t=   532258.3
Qu     130056 E=     -370.9745461002 steps=  520 RMS= 0.79900E-03 Markov E=    -395.3886372     t=   532260.1
Qu     130057 E=     -385.6125104995 steps=  726 RMS= 0.80110E-03 Markov E=    -395.3886372     t=   532263.1
Qu     130058 E=     -397.2267232685 steps=  508 RMS= 0.94835E-03 Markov E=    -395.3886372     t=   532264.8
Qu     130059 E=     -396.7167955761 steps=  755 RMS= 0.82919E-03 Markov E=    -397.2267233     t=   532267.9
Qu     130060 E=     -388.6392473154 steps=  685 RMS= 0.93773E-03 Markov E=    -396.7167956     t=   532270.6
Qu     130061 E=     -395.5203659129 steps=  652 RMS= 0.97289E-03 Markov E=    -396.7167956     t=   532273.1
Qu     130062 E=     -395.5205318074 steps=  476 RMS= 0.80924E-03 Markov E=    -395.5203659     t=   532274.7
Qu     130063 E=     -398.0737481366 steps=  689 RMS= 0.97889E-03 Markov E=    -395.5205318     t=   532277.4
Qu     130064 E=     -386.7775098040 steps=  563 RMS= 0.99155E-03 Markov E=    -398.0737481     t=   532279.4
Qu     130065 E=     -398.0738888535 steps=  412 RMS= 0.94853E-03 Markov E=    -398.0737481     t=   532280.7
Qu     130066 E=     -396.5034597552 steps=  450 RMS= 0.89642E-03 Markov E=    -398.0738889     t=   532282.1
Qu     130067 E=     -389.3852599042 steps=  572 RMS= 0.93286E-03 Markov E=    -398.0738889     t=   532284.2
Qu     130068 E=     -390.8431130615 steps=  553 RMS= 0.92441E-03 Markov E=    -398.0738889     t=   532286.2
Qu     130069 E=     -396.7907220977 steps=  543 RMS= 0.98749E-03 Markov E=    -398.0738889     t=   532288.1
Qu     130070 E=     -396.7906909581 steps=  489 RMS= 0.85585E-03 Markov E=    -396.7907221     t=   532289.8
Qu     130071 E=     -396.7907026998 steps=  467 RMS= 0.90630E-03 Markov E=    -396.7906910     t=   532291.3
Qu     130072 E=     -386.5422992330 steps=  722 RMS= 0.91148E-03 Markov E=    -396.7907027     t=   532294.2
Qu     130073 E=     -391.7525676988 steps=  725 RMS= 0.77996E-03 Markov E=    -396.7907027     t=   532297.0
Qu     130074 E=     -386.5425867284 steps=  857 RMS= 0.53935E-03 Markov E=    -396.7907027     t=   532300.6
Qu     130075 E=     -396.7906567134 steps=  559 RMS= 0.95900E-03 Markov E=    -396.7907027     t=   532302.6
Qu     130076 E=     -391.2842120312 steps=  840 RMS= 0.92545E-03 Markov E=    -396.7906567     t=   532306.1
Qu     130077 E=     -396.8159361956 steps=  665 RMS= 0.96422E-03 Markov E=    -396.7906567     t=   532308.7
Qu     130078 E=     -396.7906816851 steps=  453 RMS= 0.92082E-03 Markov E=    -396.8159362     t=   532310.2
Qu     130079 E=     -396.7906827883 steps=  644 RMS= 0.77945E-03 Markov E=    -396.7906817     t=   532312.6
Qu     130080 E=     -390.5655881910 steps=  734 RMS= 0.67372E-03 Markov E=    -396.7906828     t=   532315.6
Qu     130081 E=     -390.8271558995 steps=  599 RMS= 0.82477E-03 Markov E=    -396.7906828     t=   532317.8
Qu     130082 E=     -396.7906534582 steps=  549 RMS= 0.81746E-03 Markov E=    -396.7906828     t=   532319.8
Qu     130083 E=     -396.7906581669 steps=  417 RMS= 0.88809E-03 Markov E=    -396.7906535     t=   532321.1
Qu     130084 E=     -396.7907118951 steps=  437 RMS= 0.76695E-03 Markov E=    -396.7906582     t=   532322.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130085  did not converge
Qu     130085 E=     -384.4563688428 steps=  986 RMS= 0.82304E-01 Markov E=    -396.7907119     t=   532326.8
Qu     130086 E=     -396.7907142118 steps=  479 RMS= 0.76362E-03 Markov E=    -396.7907119     t=   532328.4
Qu     130087 E=     -396.7907154972 steps=  486 RMS= 0.85080E-03 Markov E=    -396.7907142     t=   532330.0
Qu     130088 E=     -396.7905977339 steps=  409 RMS= 0.99736E-03 Markov E=    -396.7907155     t=   532331.2
WARNING - Quench  130089  did not converge
Qu     130089 E=  1478343.6561792890 steps=10000 RMS= 0.30540E-01 Markov E=    -396.7905977     t=   532387.2
Qu     130090 E=     -396.7906869166 steps=  877 RMS= 0.90498E-03 Markov E=    -396.7905977     t=   532390.9
Qu     130091 E=     -396.7906597282 steps=  432 RMS= 0.98726E-03 Markov E=    -396.7906869     t=   532392.3
Qu     130092 E=     -396.7906881305 steps=  439 RMS= 0.89239E-03 Markov E=    -396.7906597     t=   532393.6
Qu     130093 E=     -386.5425466661 steps=  809 RMS= 0.85375E-03 Markov E=    -396.7906881     t=   532397.0
Qu     130094 E=     -396.7904840172 steps=  801 RMS= 0.90043E-03 Markov E=    -396.7906881     t=   532400.3
Qu     130095 E=     -392.3230931404 steps=  424 RMS= 0.91288E-03 Markov E=    -396.7904840     t=   532401.7
Qu     130096 E=     -393.8341556942 steps=  510 RMS= 0.93214E-03 Markov E=    -396.7904840     t=   532403.4
Qu     130097 E=     -398.0107226622 steps=  582 RMS= 0.99159E-03 Markov E=    -396.7904840     t=   532405.6
Qu     130098 E=     -393.9771975598 steps=  388 RMS= 0.98240E-03 Markov E=    -398.0107227     t=   532406.7
Qu     130099 E=     -398.0056031874 steps=  424 RMS= 0.89066E-03 Markov E=    -398.0107227     t=   532408.1
Qu     130100 E=     -388.3600619762 steps=  498 RMS= 0.88411E-03 Markov E=    -398.0056032     t=   532409.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     130101 E=     -390.4367808888 steps=  458 RMS= 0.91321E-03 Markov E=    -398.0056032     t=   532411.3
Qu     130102 E=     -379.5139161514 steps=  766 RMS= 0.98697E-03 Markov E=    -398.0056032     t=   532414.4
Qu     130103 E=     -393.9771797445 steps=  416 RMS= 0.99751E-03 Markov E=    -398.0056032     t=   532415.7
Qu     130104 E=     -392.4345015371 steps=  458 RMS= 0.89539E-03 Markov E=    -398.0056032     t=   532417.2
Qu     130105 E=     -396.7907400804 steps= 1484 RMS= 0.97666E-03 Markov E=    -398.0056032     t=   532424.2
Qu     130106 E=     -396.7906674564 steps=  426 RMS= 0.99837E-03 Markov E=    -396.7907401     t=   532425.5
Qu     130107 E=     -385.4684625295 steps=  655 RMS= 0.91918E-03 Markov E=    -396.7906675     t=   532428.0
Qu     130108 E=     -396.7906849172 steps=  509 RMS= 0.86436E-03 Markov E=    -396.7906675     t=   532429.8
Qu     130109 E=     -396.7992409049 steps=  955 RMS= 0.79710E-03 Markov E=    -396.7906849     t=   532433.9
Qu     130110 E=     -396.7906977942 steps=  637 RMS= 0.93407E-03 Markov E=    -396.7992409     t=   532436.3
Qu     130111 E=     -396.7906906030 steps=  434 RMS= 0.85998E-03 Markov E=    -396.7906978     t=   532437.7
Qu     130112 E=     -386.5420915502 steps=  929 RMS= 0.99765E-03 Markov E=    -396.7906906     t=   532441.7
Qu     130113 E=     -396.7906931015 steps=  818 RMS= 0.82260E-03 Markov E=    -396.7906906     t=   532445.1
Qu     130114 E=     -396.7907500536 steps=  462 RMS= 0.90013E-03 Markov E=    -396.7906931     t=   532446.6
Qu     130115 E=     -396.7906634595 steps=  673 RMS= 0.96573E-03 Markov E=    -396.7907501     t=   532449.2
Qu     130116 E=     -390.8271146827 steps=  723 RMS= 0.99261E-03 Markov E=    -396.7906635     t=   532452.1
Qu     130117 E=     -396.7906878546 steps=  873 RMS= 0.85159E-03 Markov E=    -396.7906635     t=   532455.9
Qu     130118 E=     -396.7906837101 steps=  435 RMS= 0.93744E-03 Markov E=    -396.7906879     t=   532457.3
Qu     130119 E=     -390.5642680293 steps=  696 RMS= 0.86591E-03 Markov E=    -396.7906837     t=   532460.1
Qu     130120 E=     -390.8271921216 steps=  911 RMS= 0.91068E-03 Markov E=    -396.7906837     t=   532464.1
Qu     130121 E=     -396.7907099187 steps=  463 RMS= 0.96943E-03 Markov E=    -396.7906837     t=   532465.6
Qu     130122 E=     -386.5425741300 steps=  882 RMS= 0.66201E-03 Markov E=    -396.7907099     t=   532469.4
Qu     130123 E=     -396.7907060901 steps=  476 RMS= 0.91751E-03 Markov E=    -396.7907099     t=   532471.0
Qu     130124 E=     -382.6828138406 steps=  701 RMS= 0.89887E-03 Markov E=    -396.7907061     t=   532473.8
Qu     130125 E=     -396.7906945187 steps=  471 RMS= 0.80635E-03 Markov E=    -396.7907061     t=   532475.3
Qu     130126 E=     -391.1387127158 steps=  623 RMS= 0.87567E-03 Markov E=    -396.7906945     t=   532477.8
Qu     130127 E=     -389.8855530130 steps=  409 RMS= 0.91396E-03 Markov E=    -396.7906945     t=   532479.0
Qu     130128 E=     -396.7919462710 steps=  924 RMS= 0.65128E-03 Markov E=    -396.7906945     t=   532483.1
Qu     130129 E=     -392.2934398822 steps=  553 RMS= 0.74722E-03 Markov E=    -396.7919463     t=   532485.1
Qu     130130 E=     -396.7906955543 steps=  468 RMS= 0.78019E-03 Markov E=    -396.7919463     t=   532486.6
Qu     130131 E=     -396.7906494694 steps=  865 RMS= 0.95765E-03 Markov E=    -396.7906956     t=   532490.3
Qu     130132 E=     -396.7905891440 steps=  995 RMS= 0.77719E-03 Markov E=    -396.7906495     t=   532494.8
Qu     130133 E=     -396.7906602142 steps=  560 RMS= 0.93193E-03 Markov E=    -396.7905891     t=   532496.8
Qu     130134 E=     -383.7946872339 steps=  848 RMS= 0.83000E-03 Markov E=    -396.7906602     t=   532500.5
Qu     130135 E=     -396.7906711163 steps=  629 RMS= 0.97727E-03 Markov E=    -396.7906602     t=   532502.9
Qu     130136 E=     -386.0800062837 steps=  709 RMS= 0.96375E-03 Markov E=    -396.7906711     t=   532505.7
Qu     130137 E=     -384.5318152669 steps= 1067 RMS= 0.91252E-03 Markov E=    -396.7906711     t=   532510.3
Qu     130138 E=     -396.7907162897 steps=  468 RMS= 0.88741E-03 Markov E=    -396.7906711     t=   532511.8
Qu     130139 E=     -396.7907015470 steps=  409 RMS= 0.94412E-03 Markov E=    -396.7907163     t=   532513.0
Qu     130140 E=     -396.7906692568 steps=  515 RMS= 0.86692E-03 Markov E=    -396.7907015     t=   532514.8
Qu     130141 E=     -396.7906095203 steps=  393 RMS= 0.80094E-03 Markov E=    -396.7906693     t=   532516.0
Qu     130142 E=     -396.7907152132 steps=  463 RMS= 0.86137E-03 Markov E=    -396.7906095     t=   532517.4
Qu     130143 E=     -396.7906648364 steps=  656 RMS= 0.90231E-03 Markov E=    -396.7907152     t=   532520.0
Qu     130144 E=     -396.7906261677 steps=  396 RMS= 0.92341E-03 Markov E=    -396.7906648     t=   532521.1
Qu     130145 E=     -396.7907009232 steps=  548 RMS= 0.99749E-03 Markov E=    -396.7906262     t=   532523.1
Qu     130146 E=     -396.7907012351 steps=  439 RMS= 0.70808E-03 Markov E=    -396.7907009     t=   532524.4
Qu     130147 E=     -396.7907043701 steps=  463 RMS= 0.81739E-03 Markov E=    -396.7907012     t=   532525.9
Qu     130148 E=     -396.7907132735 steps=  485 RMS= 0.94172E-03 Markov E=    -396.7907044     t=   532527.6
Qu     130149 E=     -396.7906830895 steps=  497 RMS= 0.93019E-03 Markov E=    -396.7907133     t=   532529.2
Qu     130150 E=     -396.7906405104 steps=  376 RMS= 0.91541E-03 Markov E=    -396.7906831     t=   532530.3
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     130151 E=     -396.7906962379 steps=  596 RMS= 0.94795E-03 Markov E=    -396.7906405     t=   532532.5
Qu     130152 E=     -395.7686507646 steps=  510 RMS= 0.93474E-03 Markov E=    -396.7906962     t=   532534.3
Qu     130153 E=     -395.7686494379 steps=  503 RMS= 0.76034E-03 Markov E=    -395.7686508     t=   532536.0
Qu     130154 E=     -396.7905533085 steps=  426 RMS= 0.94576E-03 Markov E=    -395.7686494     t=   532537.3
Qu     130155 E=     -396.7906792567 steps=  501 RMS= 0.95747E-03 Markov E=    -396.7905533     t=   532539.1
Qu     130156 E=     -396.7906400120 steps=  429 RMS= 0.96870E-03 Markov E=    -396.7906793     t=   532540.4
WARNING - Quench  130157  did not converge
Qu     130157 E=   417960.6114363675 steps=10000 RMS= 0.32255E-01 Markov E=    -396.7906400     t=   532594.9
Qu     130158 E=     -390.3219456391 steps=  468 RMS= 0.74560E-03 Markov E=    -396.7906400     t=   532596.5
Qu     130159 E=     -387.9436087644 steps=  690 RMS= 0.81572E-03 Markov E=    -396.7906400     t=   532599.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130160  did not converge
Qu     130160 E=  1063627.0790280640 steps= 9895 RMS= 0.81129E-02 Markov E=    -396.7906400     t=   532655.1
Qu     130161 E=     -396.7906910725 steps=  477 RMS= 0.87696E-03 Markov E=    -396.7906400     t=   532656.6
Qu     130162 E=     -396.7906915954 steps=  450 RMS= 0.72432E-03 Markov E=    -396.7906911     t=   532658.0
Qu     130163 E=     -387.0187657302 steps=  643 RMS= 0.71828E-03 Markov E=    -396.7906916     t=   532660.5
Qu     130164 E=     -396.7907082619 steps=  448 RMS= 0.94462E-03 Markov E=    -396.7906916     t=   532661.9
Qu     130165 E=     -396.7906817863 steps=  473 RMS= 0.90913E-03 Markov E=    -396.7907083     t=   532663.4
Qu     130166 E=     -396.7907878767 steps=  711 RMS= 0.71600E-03 Markov E=    -396.7906818     t=   532666.2
Qu     130167 E=     -396.7906838031 steps=  564 RMS= 0.98979E-03 Markov E=    -396.7907879     t=   532668.2
Qu     130168 E=     -396.7907119909 steps=  430 RMS= 0.89280E-03 Markov E=    -396.7906838     t=   532669.5
Qu     130169 E=     -396.7907035094 steps=  466 RMS= 0.92367E-03 Markov E=    -396.7907120     t=   532671.0
Qu     130170 E=     -396.7906660971 steps=  413 RMS= 0.85645E-03 Markov E=    -396.7907035     t=   532672.2
Qu     130171 E=     -394.8919481141 steps=  753 RMS= 0.97356E-03 Markov E=    -396.7906661     t=   532675.3
Qu     130172 E=     -394.8881972160 steps=  478 RMS= 0.84861E-03 Markov E=    -394.8919481     t=   532676.9
Qu     130173 E=     -393.0636426048 steps=  849 RMS= 0.48979E-03 Markov E=    -394.8881972     t=   532680.4
Qu     130174 E=     -384.5808504817 steps=  771 RMS= 0.69475E-03 Markov E=    -394.8881972     t=   532683.6
Qu     130175 E=     -385.6200437513 steps=  549 RMS= 0.95534E-03 Markov E=    -394.8881972     t=   532685.5
Qu     130176 E=     -394.8907996091 steps=  677 RMS= 0.71910E-03 Markov E=    -394.8881972     t=   532688.2
Qu     130177 E=     -367.5248039330 steps=  953 RMS= 0.98640E-03 Markov E=    -394.8907996     t=   532692.2
Qu     130178 E=     -395.0212999428 steps=  635 RMS= 0.82010E-03 Markov E=    -394.8907996     t=   532694.6
Qu     130179 E=     -394.8881297157 steps=  456 RMS= 0.89457E-03 Markov E=    -395.0212999     t=   532696.0
Qu     130180 E=     -394.8881625760 steps=  454 RMS= 0.74049E-03 Markov E=    -394.8881297     t=   532697.5
Qu     130181 E=     -394.8880719113 steps=  391 RMS= 0.89496E-03 Markov E=    -394.8881626     t=   532698.6
Qu     130182 E=     -394.8882700178 steps=  602 RMS= 0.78087E-03 Markov E=    -394.8880719     t=   532700.9
Qu     130183 E=     -394.8881987988 steps=  461 RMS= 0.69056E-03 Markov E=    -394.8882700     t=   532702.4
Qu     130184 E=     -394.8881623283 steps=  508 RMS= 0.95897E-03 Markov E=    -394.8881988     t=   532704.2
Qu     130185 E=     -394.9045850833 steps=  634 RMS= 0.73370E-03 Markov E=    -394.8881623     t=   532706.6
Qu     130186 E=     -394.0447958037 steps=  751 RMS= 0.77229E-03 Markov E=    -394.9045851     t=   532709.7
Qu     130187 E=     -394.0447293379 steps=  631 RMS= 0.99916E-03 Markov E=    -394.0447958     t=   532712.1
Qu     130188 E=     -394.0447739989 steps=  439 RMS= 0.96653E-03 Markov E=    -394.0447293     t=   532713.5
Qu     130189 E=     -383.6297143700 steps= 1296 RMS= 0.85149E-03 Markov E=    -394.0447740     t=   532719.5
Qu     130190 E=     -389.0303628567 steps=  716 RMS= 0.77465E-03 Markov E=    -394.0447740     t=   532722.5
Qu     130191 E=     -394.0446942756 steps=  373 RMS= 0.81743E-03 Markov E=    -394.0447740     t=   532723.5
Qu     130192 E=     -394.7949551546 steps=  644 RMS= 0.95577E-03 Markov E=    -394.0446943     t=   532726.0
Qu     130193 E=     -394.9727475992 steps=  766 RMS= 0.81221E-03 Markov E=    -394.7949552     t=   532729.2
Qu     130194 E=     -394.9729864286 steps=  512 RMS= 0.92133E-03 Markov E=    -394.9727476     t=   532731.0
Qu     130195 E=     -394.9727776190 steps=  909 RMS= 0.99491E-03 Markov E=    -394.9729864     t=   532734.9
Qu     130196 E=     -394.9729508329 steps=  643 RMS= 0.91681E-03 Markov E=    -394.9727776     t=   532737.4
Qu     130197 E=     -393.0807997447 steps=  572 RMS= 0.99055E-03 Markov E=    -394.9729508     t=   532739.4
Qu     130198 E=     -397.7916712029 steps=  661 RMS= 0.89033E-03 Markov E=    -394.9729508     t=   532741.9
Qu     130199 E=     -397.7917174647 steps=  753 RMS= 0.65737E-03 Markov E=    -397.7916712     t=   532744.9
Qu     130200 E=     -392.6483003944 steps=  734 RMS= 0.90295E-03 Markov E=    -397.7917175     t=   532747.8
Acceptance ratio for previous     50 steps=  0.7400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     130201 E=     -392.6483110893 steps=  724 RMS= 0.98916E-03 Markov E=    -397.7917175     t=   532750.8
Qu     130202 E=     -397.7883718769 steps=  834 RMS= 0.99927E-03 Markov E=    -397.7917175     t=   532754.3
Qu     130203 E=     -397.7916370192 steps=  817 RMS= 0.88098E-03 Markov E=    -397.7883719     t=   532757.8
Qu     130204 E=     -400.3021124151 steps=  566 RMS= 0.86858E-03 Markov E=    -397.7916370     t=   532759.8
Qu     130205 E=     -398.0738377958 steps= 1308 RMS= 0.97636E-03 Markov E=    -400.3021124     t=   532766.0
Qu     130206 E=     -395.6509492799 steps=  835 RMS= 0.66634E-03 Markov E=    -400.3021124     t=   532769.4
Qu     130207 E=     -400.3021990951 steps=  607 RMS= 0.97721E-03 Markov E=    -400.3021124     t=   532771.7
Qu     130208 E=     -398.0737875710 steps=  609 RMS= 0.91730E-03 Markov E=    -400.3021991     t=   532774.0
Qu     130209 E=     -398.0445033208 steps=  774 RMS= 0.89717E-03 Markov E=    -398.0737876     t=   532777.1
Qu     130210 E=     -392.8010122704 steps=  517 RMS= 0.91730E-03 Markov E=    -398.0445033     t=   532778.9
Qu     130211 E=     -398.0738041533 steps=  673 RMS= 0.96270E-03 Markov E=    -398.0445033     t=   532781.5
Qu     130212 E=     -398.0738861716 steps=  402 RMS= 0.74141E-03 Markov E=    -398.0738042     t=   532782.7
Qu     130213 E=     -398.0738721547 steps=  500 RMS= 0.95805E-03 Markov E=    -398.0738862     t=   532784.4
Qu     130214 E=     -398.0738859301 steps=  631 RMS= 0.97543E-03 Markov E=    -398.0738722     t=   532786.8
Qu     130215 E=     -398.0738735507 steps=  393 RMS= 0.67917E-03 Markov E=    -398.0738859     t=   532787.9
Qu     130216 E=     -398.0738894260 steps=  334 RMS= 0.95201E-03 Markov E=    -398.0738736     t=   532788.8
Qu     130217 E=     -392.0896468751 steps=  722 RMS= 0.90322E-03 Markov E=    -398.0738894     t=   532791.6
Qu     130218 E=     -393.7601679040 steps=  600 RMS= 0.82538E-03 Markov E=    -398.0738894     t=   532793.9
Qu     130219 E=     -393.8597941923 steps=  412 RMS= 0.96916E-03 Markov E=    -398.0738894     t=   532795.1
Qu     130220 E=     -392.8010593742 steps=  498 RMS= 0.95863E-03 Markov E=    -398.0738894     t=   532796.8
Qu     130221 E=     -383.7512752766 steps=  691 RMS= 0.68259E-03 Markov E=    -398.0738894     t=   532799.4
Qu     130222 E=     -398.0738444528 steps=  393 RMS= 0.88050E-03 Markov E=    -398.0738894     t=   532800.6
Qu     130223 E=     -398.0742403824 steps=  467 RMS= 0.93661E-03 Markov E=    -398.0738445     t=   532802.0
Qu     130224 E=     -398.0739020749 steps=  488 RMS= 0.85870E-03 Markov E=    -398.0742404     t=   532803.6
Qu     130225 E=     -396.4040842610 steps=  774 RMS= 0.71559E-03 Markov E=    -398.0739021     t=   532806.8
Qu     130226 E=     -396.4040668271 steps=  410 RMS= 0.78815E-03 Markov E=    -396.4040843     t=   532808.0
Qu     130227 E=     -396.3754547053 steps=  448 RMS= 0.99496E-03 Markov E=    -396.4040668     t=   532809.4
Qu     130228 E=     -395.5359532326 steps=  557 RMS= 0.97815E-03 Markov E=    -396.3754547     t=   532811.4
Qu     130229 E=     -396.3755742853 steps=  633 RMS= 0.77169E-03 Markov E=    -396.3754547     t=   532813.8
Qu     130230 E=     -381.0143672858 steps=  755 RMS= 0.78080E-03 Markov E=    -396.3755743     t=   532816.8
Qu     130231 E=     -391.3299195991 steps=  897 RMS= 0.74312E-03 Markov E=    -396.3755743     t=   532820.7
Qu     130232 E=     -396.4040581940 steps=  462 RMS= 0.99040E-03 Markov E=    -396.3755743     t=   532822.2
Qu     130233 E=     -390.2206042578 steps=  614 RMS= 0.78898E-03 Markov E=    -396.4040582     t=   532824.5
Qu     130234 E=     -396.4040765452 steps=  443 RMS= 0.84822E-03 Markov E=    -396.4040582     t=   532825.9
Qu     130235 E=     -391.4363811189 steps=  625 RMS= 0.88348E-03 Markov E=    -396.4040765     t=   532828.3
Qu     130236 E=     -393.7356206593 steps=  479 RMS= 0.94803E-03 Markov E=    -396.4040765     t=   532829.9
Qu     130237 E=     -396.4040699503 steps=  412 RMS= 0.92438E-03 Markov E=    -396.4040765     t=   532831.2
Qu     130238 E=     -396.4040665663 steps=  491 RMS= 0.92707E-03 Markov E=    -396.4040700     t=   532832.8
Qu     130239 E=     -392.0853542394 steps=  423 RMS= 0.66591E-03 Markov E=    -396.4040666     t=   532834.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130240  did not converge
Qu     130240 E=   419396.8923375673 steps= 5342 RMS= 0.32153E-02 Markov E=    -396.4040666     t=   532863.3
Qu     130241 E=     -386.8837501360 steps=  614 RMS= 0.85264E-03 Markov E=    -396.4040666     t=   532865.7
Qu     130242 E=     -396.4040887411 steps=  495 RMS= 0.50057E-03 Markov E=    -396.4040666     t=   532867.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130243  did not converge
Qu     130243 E=     -379.7543907841 steps=  996 RMS= 0.57060E-02 Markov E=    -396.4040887     t=   532871.9
Qu     130244 E=     -387.7719902208 steps=  740 RMS= 0.98109E-03 Markov E=    -396.4040887     t=   532874.8
Qu     130245 E=     -396.3755593039 steps=  438 RMS= 0.93906E-03 Markov E=    -396.4040887     t=   532876.1
Qu     130246 E=     -381.8342487051 steps=  725 RMS= 0.79005E-03 Markov E=    -396.3755593     t=   532879.0
Qu     130247 E=     -390.0977143616 steps=  796 RMS= 0.88085E-03 Markov E=    -396.3755593     t=   532882.3
Qu     130248 E=     -396.4040085695 steps=  424 RMS= 0.67493E-03 Markov E=    -396.3755593     t=   532883.6
Qu     130249 E=     -396.3755086746 steps=  460 RMS= 0.95868E-03 Markov E=    -396.4040086     t=   532885.1
Qu     130250 E=     3276.0056945677 steps= 1056 RMS= 0.59444E-03 Markov E=    -396.3755087     t=   532889.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     130251 E=     -390.9721062321 steps=  658 RMS= 0.56669E-03 Markov E=    -396.3755087     t=   532892.3
Qu     130252 E=     -398.5406479232 steps=  599 RMS= 0.80481E-03 Markov E=    -396.3755087     t=   532894.5
Qu     130253 E=     -398.5759189067 steps=  919 RMS= 0.99961E-03 Markov E=    -398.5406479     t=   532898.5
Qu     130254 E=     -390.6898598544 steps=  989 RMS= 0.91474E-03 Markov E=    -398.5759189     t=   532902.8
Qu     130255 E=     -393.3582030817 steps=  680 RMS= 0.88645E-03 Markov E=    -398.5759189     t=   532905.4
Qu     130256 E=     -398.5406159173 steps=  711 RMS= 0.91638E-03 Markov E=    -398.5759189     t=   532908.3
Qu     130257 E=     -398.5406176101 steps=  403 RMS= 0.92364E-03 Markov E=    -398.5406159     t=   532909.5
Qu     130258 E=     -396.3857302700 steps=  670 RMS= 0.96834E-03 Markov E=    -398.5406176     t=   532912.1
Qu     130259 E=     -396.3850775094 steps=  394 RMS= 0.84058E-03 Markov E=    -396.3857303     t=   532913.3
Qu     130260 E=     -396.3849959156 steps=  402 RMS= 0.98708E-03 Markov E=    -396.3850775     t=   532914.5
Qu     130261 E=     -396.0765046531 steps=  424 RMS= 0.97794E-03 Markov E=    -396.3849959     t=   532915.8
Qu     130262 E=     -395.6965967487 steps=  800 RMS= 0.82377E-03 Markov E=    -396.0765047     t=   532919.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130263  did not converge
Qu     130263 E=   403146.0355604934 steps= 8051 RMS= 0.15658E-02 Markov E=    -395.6965967     t=   532963.0
Qu     130264 E=     -377.4077226663 steps=  790 RMS= 0.86531E-03 Markov E=    -395.6965967     t=   532966.3
Qu     130265 E=     -397.6198361206 steps=  402 RMS= 0.88485E-03 Markov E=    -395.6965967     t=   532967.5
Qu     130266 E=     -399.9554237896 steps=  504 RMS= 0.95771E-03 Markov E=    -397.6198361     t=   532969.2
Qu     130267 E=     -399.9553763898 steps=  468 RMS= 0.98633E-03 Markov E=    -399.9554238     t=   532970.7
Qu     130268 E=     -399.7026544618 steps=  512 RMS= 0.62855E-03 Markov E=    -399.9553764     t=   532972.5
Qu     130269 E=     -400.7321548968 steps= 1142 RMS= 0.95998E-03 Markov E=    -399.7026545     t=   532977.7
Qu     130270 E=     -389.8216546378 steps=  957 RMS= 0.96702E-03 Markov E=    -400.7321549     t=   532982.0
Qu     130271 E=     -400.7321455358 steps=  862 RMS= 0.84030E-03 Markov E=    -400.7321549     t=   532985.6
Qu     130272 E=     -400.7320969875 steps=  421 RMS= 0.93179E-03 Markov E=    -400.7321455     t=   532986.9
Qu     130273 E=     -400.7320284572 steps=  697 RMS= 0.99891E-03 Markov E=    -400.7320970     t=   532989.6
Qu     130274 E=     -400.7321277881 steps=  391 RMS= 0.76652E-03 Markov E=    -400.7320285     t=   532990.8
Qu     130275 E=     -400.7321012399 steps=  441 RMS= 0.77461E-03 Markov E=    -400.7321278     t=   532992.1
Qu     130276 E=     -400.7320812822 steps=  409 RMS= 0.86397E-03 Markov E=    -400.7321012     t=   532993.3
Qu     130277 E=     -394.0798434830 steps=  743 RMS= 0.75485E-03 Markov E=    -400.7320813     t=   532996.4
Qu     130278 E=     -400.7755228005 steps=  825 RMS= 0.64031E-03 Markov E=    -400.7320813     t=   532999.8
WARNING - Quench  130279  did not converge
Qu     130279 E=  1341155.2087431630 steps=10000 RMS=  19.126     Markov E=    -400.7755228     t=   533054.3
Qu     130280 E=     -395.3206193154 steps=  870 RMS= 0.72153E-03 Markov E=    -400.7755228     t=   533058.0
Qu     130281 E=     -400.7320969597 steps=  439 RMS= 0.94348E-03 Markov E=    -400.7755228     t=   533059.3
Qu     130282 E=     -395.6609421761 steps=  581 RMS= 0.75127E-03 Markov E=    -400.7320970     t=   533061.4
Qu     130283 E=     -395.4747920556 steps=  492 RMS= 0.97870E-03 Markov E=    -400.7320970     t=   533063.0
Qu     130284 E=     -400.7321385988 steps=  517 RMS= 0.65609E-03 Markov E=    -400.7320970     t=   533064.7
Qu     130285 E=     -399.2643193359 steps=  668 RMS= 0.90994E-03 Markov E=    -400.7321386     t=   533067.2
Qu     130286 E=     -399.2643310977 steps=  652 RMS= 0.90279E-03 Markov E=    -399.2643193     t=   533069.7
Qu     130287 E=     -400.2350147850 steps=  738 RMS= 0.75910E-03 Markov E=    -399.2643311     t=   533072.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130288  did not converge
Qu     130288 E=  1459936.0393271790 steps= 8963 RMS= 0.21671E-01 Markov E=    -400.2350148     t=   533122.2
Qu     130289 E=     -394.4919797308 steps=  793 RMS= 0.83419E-03 Markov E=    -400.2350148     t=   533125.3
Qu     130290 E=     -394.5207507670 steps=  428 RMS= 0.89059E-03 Markov E=    -394.4919797     t=   533126.6
Qu     130291 E=     -394.5208630876 steps=  629 RMS= 0.97281E-03 Markov E=    -394.5207508     t=   533129.0
Qu     130292 E=     -394.5208090661 steps=  647 RMS= 0.64391E-03 Markov E=    -394.5208631     t=   533131.5
Qu     130293 E=     -391.4167242706 steps=  642 RMS= 0.93747E-03 Markov E=    -394.5208091     t=   533133.9
Qu     130294 E=     -394.5208541824 steps=  616 RMS= 0.94104E-03 Markov E=    -394.5208091     t=   533136.1
Qu     130295 E=     -394.5208582690 steps=  472 RMS= 0.86439E-03 Markov E=    -394.5208542     t=   533137.7
Qu     130296 E=     -384.3343436261 steps=  807 RMS= 0.68624E-03 Markov E=    -394.5208583     t=   533141.0
Qu     130297 E=     -396.5339571098 steps=  467 RMS= 0.98473E-03 Markov E=    -394.5208583     t=   533142.5
Qu     130298 E=     -394.5207722333 steps=  642 RMS= 0.94960E-03 Markov E=    -396.5339571     t=   533144.9
Qu     130299 E=     -394.5207872739 steps=  625 RMS= 0.74642E-03 Markov E=    -396.5339571     t=   533147.3
Qu     130300 E=     -391.1604873066 steps=  590 RMS= 0.98691E-03 Markov E=    -394.5207873     t=   533149.4
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     130301 E=     -391.6000171980 steps=  790 RMS= 0.91988E-03 Markov E=    -394.5207873     t=   533152.5
Qu     130302 E=     -397.5667389728 steps=  689 RMS= 0.98013E-03 Markov E=    -394.5207873     t=   533155.2
Qu     130303 E=     -390.8014041221 steps=  518 RMS= 0.93593E-03 Markov E=    -397.5667390     t=   533157.0
Qu     130304 E=     -397.1345961214 steps=  868 RMS= 0.85617E-03 Markov E=    -397.5667390     t=   533160.7
Qu     130305 E=     -397.1345942711 steps=  638 RMS= 0.92355E-03 Markov E=    -397.1345961     t=   533163.1
Qu     130306 E=     -395.1738341310 steps=  573 RMS= 0.73965E-03 Markov E=    -397.1345943     t=   533165.2
Qu     130307 E=     -390.6752873131 steps=  588 RMS= 0.70953E-03 Markov E=    -397.1345943     t=   533167.3
Qu     130308 E=     -400.2350514681 steps=  608 RMS= 0.78777E-03 Markov E=    -397.1345943     t=   533169.6
Qu     130309 E=     -396.1205403888 steps=  523 RMS= 0.85976E-03 Markov E=    -400.2350515     t=   533171.4
Qu     130310 E=     -392.8065395765 steps=  663 RMS= 0.85617E-03 Markov E=    -400.2350515     t=   533174.0
Qu     130311 E=     -390.4969843779 steps= 1032 RMS= 0.60173E-03 Markov E=    -400.2350515     t=   533178.5
WARNING - Quench  130312  did not converge
Qu     130312 E=  4661147.7468905060 steps=10000 RMS=  31.783     Markov E=    -400.2350515     t=   533233.4
Qu     130313 E=     -395.7987320435 steps=  730 RMS= 0.94481E-03 Markov E=    -400.2350515     t=   533236.3
WARNING - Quench  130314  did not converge
Qu     130314 E=  2072614.7899008800 steps=10000 RMS=  9.2485     Markov E=    -400.2350515     t=   533290.3
Qu     130315 E=     -394.5207722114 steps=  624 RMS= 0.97050E-03 Markov E=    -400.2350515     t=   533292.6
Qu     130316 E=     -400.2350220111 steps=  484 RMS= 0.74729E-03 Markov E=    -400.2350515     t=   533294.1
Qu     130317 E=     -400.2350175345 steps=  644 RMS= 0.95505E-03 Markov E=    -400.2350220     t=   533296.5
Qu     130318 E=     -400.2350152369 steps=  573 RMS= 0.82960E-03 Markov E=    -400.2350175     t=   533298.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130319  did not converge
Qu     130319 E=   413767.9833789900 steps= 9729 RMS= 0.20169E-02 Markov E=    -400.2350152     t=   533352.2
Qu     130320 E=     2089.8458161019 steps=  709 RMS= 0.74067E-03 Markov E=    -400.2350152     t=   533355.1
Qu     130321 E=     -397.4500684393 steps=  428 RMS= 0.95923E-03 Markov E=    -400.2350152     t=   533356.4
Qu     130322 E=     -389.8262557858 steps=  754 RMS= 0.74429E-03 Markov E=    -400.2350152     t=   533359.5
Qu     130323 E=     -400.2348210734 steps=  413 RMS= 0.72439E-03 Markov E=    -400.2350152     t=   533360.7
Qu     130324 E=     -394.3557406870 steps=  554 RMS= 0.92626E-03 Markov E=    -400.2348211     t=   533362.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130325  did not converge
Qu     130325 E=   426578.6979233557 steps= 6122 RMS= 0.41299E-02 Markov E=    -400.2348211     t=   533395.9
Qu     130326 E=     -394.5209060800 steps= 1022 RMS= 0.57973E-03 Markov E=    -400.2348211     t=   533400.3
Qu     130327 E=     -397.5668070420 steps=  603 RMS= 0.92223E-03 Markov E=    -400.2348211     t=   533402.5
Qu     130328 E=     -396.2574898794 steps=  711 RMS= 0.98842E-03 Markov E=    -400.2348211     t=   533405.4
Qu     130329 E=     -395.7122878363 steps=  502 RMS= 0.95419E-03 Markov E=    -400.2348211     t=   533407.0
Qu     130330 E=     -394.2936681435 steps=  979 RMS= 0.75364E-03 Markov E=    -400.2348211     t=   533411.2
Qu     130331 E=     -392.8500697598 steps=  527 RMS= 0.93487E-03 Markov E=    -400.2348211     t=   533412.9
Qu     130332 E=     -400.2349774342 steps=  771 RMS= 0.87276E-03 Markov E=    -400.2348211     t=   533416.0
Qu     130333 E=     -399.9225607776 steps=  763 RMS= 0.64006E-03 Markov E=    -400.2349774     t=   533419.0
Qu     130334 E=     -392.7802463813 steps=  661 RMS= 0.95693E-03 Markov E=    -400.2349774     t=   533421.5
Qu     130335 E=     -397.2301824487 steps=  733 RMS= 0.95447E-03 Markov E=    -400.2349774     t=   533424.5
Qu     130336 E=     -397.5668457316 steps=  659 RMS= 0.82617E-03 Markov E=    -400.2349774     t=   533427.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130337  did not converge
Qu     130337 E=     4069.9548672700 steps=  106 RMS=  22936.     Markov E=    -400.2349774     t=   533428.0
TRP  11 in SEG  1 has failed the amide bond check with angle15.681 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     130338 E=     -400.2348320865 steps=  407 RMS= 0.97665E-03 Markov E=    -400.2349774     t=   533429.2
Qu     130339 E=     -395.1258939601 steps=  734 RMS= 0.87295E-03 Markov E=    -400.2348321     t=   533432.2
Qu     130340 E=     -400.2349689008 steps=  481 RMS= 0.94078E-03 Markov E=    -400.2348321     t=   533433.8
Qu     130341 E=     -400.2350107567 steps=  659 RMS= 0.82821E-03 Markov E=    -400.2349689     t=   533436.3
Qu     130342 E=     -395.3820919567 steps=  911 RMS= 0.87984E-03 Markov E=    -400.2350108     t=   533440.3
Qu     130343 E=     -398.1341702473 steps=  493 RMS= 0.91822E-03 Markov E=    -400.2350108     t=   533441.9
Qu     130344 E=     -380.1677674076 steps=  821 RMS= 0.95056E-03 Markov E=    -400.2350108     t=   533445.3
Qu     130345 E=     -396.9225958787 steps=  542 RMS= 0.77835E-03 Markov E=    -400.2350108     t=   533447.2
Qu     130346 E=     -400.2350055223 steps=  655 RMS= 0.79944E-03 Markov E=    -400.2350108     t=   533449.8
Qu     130347 E=     -400.2350056035 steps=  477 RMS= 0.89764E-03 Markov E=    -400.2350055     t=   533451.3
WARNING - Quench  130348  did not converge
Qu     130348 E=   413778.9315281161 steps=10000 RMS= 0.39384E-01 Markov E=    -400.2350056     t=   533505.9
Qu     130349 E=     -400.2395315840 steps=  827 RMS= 0.96526E-03 Markov E=    -400.2350056     t=   533509.4
Qu     130350 E=     -393.6795408740 steps=  541 RMS= 0.86285E-03 Markov E=    -400.2395316     t=   533511.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     130351 E=     -396.2171174978 steps=  664 RMS= 0.37934E-03 Markov E=    -400.2395316     t=   533514.0
Qu     130352 E=     -397.5668107715 steps=  631 RMS= 0.98694E-03 Markov E=    -400.2395316     t=   533516.4
Qu     130353 E=     -395.1259088363 steps=  562 RMS= 0.83562E-03 Markov E=    -400.2395316     t=   533518.4
Qu     130354 E=     -399.2642593106 steps=  589 RMS= 0.91091E-03 Markov E=    -400.2395316     t=   533520.6
Qu     130355 E=     -399.2643151642 steps=  406 RMS= 0.92680E-03 Markov E=    -399.2642593     t=   533521.8
Qu     130356 E=     -399.2643165463 steps=  419 RMS= 0.97217E-03 Markov E=    -399.2643152     t=   533523.0
Qu     130357 E=     -394.1999351702 steps=  541 RMS= 0.97147E-03 Markov E=    -399.2643165     t=   533524.9
Qu     130358 E=     -401.1382117747 steps=  520 RMS= 0.97406E-03 Markov E=    -399.2643165     t=   533526.7
Qu     130359 E=     -382.2344403517 steps=  773 RMS= 0.94130E-03 Markov E=    -401.1382118     t=   533529.7
Qu     130360 E=     -396.7256619589 steps=  496 RMS= 0.96597E-03 Markov E=    -401.1382118     t=   533531.3
Qu     130361 E=     -401.2752918397 steps=  723 RMS= 0.83742E-03 Markov E=    -401.1382118     t=   533534.2
Qu     130362 E=     -396.9014814140 steps=  563 RMS= 0.87074E-03 Markov E=    -401.2752918     t=   533536.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130363  did not converge
Qu     130363 E=     -385.9157460676 steps=  992 RMS= 0.34633E-02 Markov E=    -396.9014814     t=   533540.6
Qu     130364 E=     -397.6167186119 steps=  703 RMS= 0.87879E-03 Markov E=    -396.9014814     t=   533543.4
Qu     130365 E=     -395.0797336090 steps=  658 RMS= 0.90237E-03 Markov E=    -397.6167186     t=   533545.9
Qu     130366 E=     -397.8351515412 steps=  769 RMS= 0.82877E-03 Markov E=    -397.6167186     t=   533549.0
Qu     130367 E=     -397.8352241417 steps=  442 RMS= 0.98960E-03 Markov E=    -397.8351515     t=   533550.4
Qu     130368 E=     -397.8352204010 steps=  494 RMS= 0.81060E-03 Markov E=    -397.8352241     t=   533552.0
Qu     130369 E=     -397.8352646679 steps=  566 RMS= 0.96914E-03 Markov E=    -397.8352204     t=   533554.0
WARNING - Quench  130370  did not converge
Qu     130370 E=   416138.2801298916 steps=10000 RMS= 0.36670     Markov E=    -397.8352647     t=   533608.2
Qu     130371 E=     -392.8186817213 steps=  714 RMS= 0.95250E-03 Markov E=    -397.8352647     t=   533611.0
Qu     130372 E=     -393.0308720698 steps=  623 RMS= 0.96829E-03 Markov E=    -397.8352647     t=   533613.3
Qu     130373 E=     -397.8178411219 steps=  574 RMS= 0.87861E-03 Markov E=    -397.8352647     t=   533615.4
Qu     130374 E=     -398.1118788704 steps=  521 RMS= 0.95352E-03 Markov E=    -397.8178411     t=   533617.1
Qu     130375 E=     -398.1118700431 steps=  507 RMS= 0.92523E-03 Markov E=    -398.1118789     t=   533618.9
Qu     130376 E=     -398.1118996613 steps=  512 RMS= 0.93239E-03 Markov E=    -398.1118700     t=   533620.6
Qu     130377 E=     -398.8297223927 steps=  566 RMS= 0.75760E-03 Markov E=    -398.1118997     t=   533622.6
Qu     130378 E=     -397.5217453236 steps=  743 RMS= 0.54010E-03 Markov E=    -398.8297224     t=   533625.6
Qu     130379 E=     -389.6822743826 steps=  501 RMS= 0.81542E-03 Markov E=    -398.8297224     t=   533627.3
Qu     130380 E=     -398.8329114873 steps=  495 RMS= 0.60626E-03 Markov E=    -398.8297224     t=   533628.9
Qu     130381 E=     -397.8352352597 steps=  532 RMS= 0.98058E-03 Markov E=    -398.8329115     t=   533630.7
Qu     130382 E=     -398.8385983363 steps=  682 RMS= 0.63015E-03 Markov E=    -398.8329115     t=   533633.4
Qu     130383 E=     -383.5239243608 steps=  779 RMS= 0.99032E-03 Markov E=    -398.8385983     t=   533636.5
Qu     130384 E=     -398.8327806534 steps=  588 RMS= 0.92673E-03 Markov E=    -398.8385983     t=   533638.6
Qu     130385 E=     -398.8328732175 steps=  489 RMS= 0.89939E-03 Markov E=    -398.8327807     t=   533640.3
Qu     130386 E=     -398.1646950853 steps=  505 RMS= 0.98095E-03 Markov E=    -398.8328732     t=   533642.0
Qu     130387 E=     -396.8496846023 steps=  658 RMS= 0.99363E-03 Markov E=    -398.1646951     t=   533644.5
Qu     130388 E=     -398.1646789989 steps=  435 RMS= 0.95204E-03 Markov E=    -398.1646951     t=   533645.9
Qu     130389 E=     -393.6848313316 steps=  602 RMS= 0.93855E-03 Markov E=    -398.1646790     t=   533648.1
Qu     130390 E=     -398.8237383611 steps=  715 RMS= 0.94988E-03 Markov E=    -398.1646790     t=   533650.8
Qu     130391 E=     -401.1383421008 steps=  569 RMS= 0.93577E-03 Markov E=    -398.8237384     t=   533652.8
Qu     130392 E=     -392.1092212139 steps=  807 RMS= 0.84300E-03 Markov E=    -401.1383421     t=   533656.0
Qu     130393 E=     -398.8327886106 steps=  644 RMS= 0.86448E-03 Markov E=    -401.1383421     t=   533658.4
Qu     130394 E=     -398.8329245660 steps=  524 RMS= 0.85732E-03 Markov E=    -398.8327886     t=   533660.1
Qu     130395 E=     -379.2425441221 steps=  824 RMS= 0.76496E-03 Markov E=    -398.8329246     t=   533663.4
WARNING - Quench  130396  did not converge
Qu     130396 E=  1714757.0794949530 steps=10000 RMS=  2.6726     Markov E=    -398.8329246     t=   533717.5
Qu     130397 E=     -398.8327758733 steps=  522 RMS= 0.93358E-03 Markov E=    -398.8329246     t=   533719.2
Qu     130398 E=     -398.8326141900 steps=  611 RMS= 0.97390E-03 Markov E=    -398.8327759     t=   533721.5
Qu     130399 E=     -391.9018105163 steps=  632 RMS= 0.88264E-03 Markov E=    -398.8326142     t=   533723.9
Qu     130400 E=     -398.8329215309 steps=  585 RMS= 0.73423E-03 Markov E=    -398.8326142     t=   533726.0
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench  130401  did not converge
Qu     130401 E=   562126.8601905418 steps=10000 RMS=  3.4853     Markov E=    -398.8329215     t=   533781.0
Qu     130402 E=     -395.8435668623 steps=  767 RMS= 0.65866E-03 Markov E=    -398.8329215     t=   533784.0
Qu     130403 E=     -396.3122953724 steps=  721 RMS= 0.92065E-03 Markov E=    -398.8329215     t=   533786.8
Qu     130404 E=     -396.8525473687 steps=  787 RMS= 0.89030E-03 Markov E=    -398.8329215     t=   533789.9
Qu     130405 E=     -386.2118993936 steps=  913 RMS= 0.70903E-03 Markov E=    -398.8329215     t=   533793.7
Qu     130406 E=     -398.8328580693 steps=  526 RMS= 0.81535E-03 Markov E=    -398.8329215     t=   533795.4
Qu     130407 E=     -391.2974591835 steps=  860 RMS= 0.74385E-03 Markov E=    -398.8328581     t=   533798.9
Qu     130408 E=     -398.8328157923 steps=  638 RMS= 0.93218E-03 Markov E=    -398.8328581     t=   533801.3
Qu     130409 E=     -401.6442131553 steps=  672 RMS= 0.83820E-03 Markov E=    -398.8328158     t=   533803.9
Qu     130410 E=     -397.7504539927 steps=  811 RMS= 0.92903E-03 Markov E=    -401.6442132     t=   533807.2
Qu     130411 E=     -391.4511625677 steps=  782 RMS= 0.85258E-03 Markov E=    -401.6442132     t=   533810.4
Qu     130412 E=     -401.6442220685 steps=  423 RMS= 0.88782E-03 Markov E=    -401.6442132     t=   533811.7
Qu     130413 E=     -394.7146023474 steps=  728 RMS= 0.66627E-03 Markov E=    -401.6442221     t=   533814.7
Qu     130414 E=     -397.6704241857 steps=  449 RMS= 0.75751E-03 Markov E=    -401.6442221     t=   533816.1
Qu     130415 E=     -399.8242058485 steps=  501 RMS= 0.88860E-03 Markov E=    -401.6442221     t=   533817.8
Qu     130416 E=     -399.7518890141 steps=  656 RMS= 0.93566E-03 Markov E=    -401.6442221     t=   533820.3
Qu     130417 E=     -398.6420786078 steps=  475 RMS= 0.70224E-03 Markov E=    -401.6442221     t=   533821.9
Qu     130418 E=     -389.0517429417 steps=  762 RMS= 0.94589E-03 Markov E=    -401.6442221     t=   533825.0
Qu     130419 E=     -386.0991311047 steps=  819 RMS= 0.75656E-03 Markov E=    -401.6442221     t=   533828.4
Qu     130420 E=     -401.6441846357 steps=  671 RMS= 0.99952E-03 Markov E=    -401.6442221     t=   533831.0
Qu     130421 E=     -401.6441988236 steps=  556 RMS= 0.97167E-03 Markov E=    -401.6441846     t=   533833.1
Qu     130422 E=     -401.6442233012 steps=  415 RMS= 0.59318E-03 Markov E=    -401.6441988     t=   533834.3
Qu     130423 E=     -401.6442077960 steps=  594 RMS= 0.95979E-03 Markov E=    -401.6442233     t=   533836.6
Qu     130424 E=     -401.6237213970 steps=  468 RMS= 0.63122E-03 Markov E=    -401.6442078     t=   533838.1
Qu     130425 E=     -401.6236568752 steps=  474 RMS= 0.89800E-03 Markov E=    -401.6237214     t=   533839.7
Qu     130426 E=     -401.6236760429 steps=  430 RMS= 0.95089E-03 Markov E=    -401.6236569     t=   533841.1
Qu     130427 E=     -388.7330336763 steps=  849 RMS= 0.98710E-03 Markov E=    -401.6236760     t=   533844.7
Qu     130428 E=     -399.7207630535 steps=  800 RMS= 0.82491E-03 Markov E=    -401.6236760     t=   533848.0
Qu     130429 E=     -401.6236791394 steps=  440 RMS= 0.96248E-03 Markov E=    -401.6236760     t=   533849.4
Qu     130430 E=     -397.2917587623 steps=  542 RMS= 0.79946E-03 Markov E=    -401.6236791     t=   533851.3
Qu     130431 E=     -384.9661764559 steps=  754 RMS= 0.67444E-03 Markov E=    -401.6236791     t=   533854.2
Qu     130432 E=     -399.2666965135 steps=  463 RMS= 0.85665E-03 Markov E=    -401.6236791     t=   533855.7
Qu     130433 E=     -398.6421152582 steps=  525 RMS= 0.74095E-03 Markov E=    -401.6236791     t=   533857.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130434  did not converge
Qu     130434 E=   413770.6012927740 steps= 7750 RMS= 0.18186E-02 Markov E=    -401.6236791     t=   533900.3
Qu     130435 E=     -394.1750009587 steps=  415 RMS= 0.93376E-03 Markov E=    -401.6236791     t=   533901.6
Qu     130436 E=     -397.2669211788 steps=  800 RMS= 0.95951E-03 Markov E=    -401.6236791     t=   533904.9
Qu     130437 E=     -395.4554151190 steps=  536 RMS= 0.94442E-03 Markov E=    -401.6236791     t=   533906.8
Qu     130438 E=     -401.6237317586 steps=  512 RMS= 0.97347E-03 Markov E=    -401.6236791     t=   533908.6
Qu     130439 E=     -401.6236367249 steps=  500 RMS= 0.93601E-03 Markov E=    -401.6237318     t=   533910.3
Qu     130440 E=     -396.1335086759 steps=  824 RMS= 0.67003E-03 Markov E=    -401.6236367     t=   533913.8
Qu     130441 E=     -399.7527676922 steps=  530 RMS= 0.89517E-03 Markov E=    -401.6236367     t=   533915.7
Qu     130442 E=     -388.7831514920 steps=  811 RMS= 0.73162E-03 Markov E=    -399.7527677     t=   533918.9
Qu     130443 E=     -399.7526986488 steps=  420 RMS= 0.85521E-03 Markov E=    -399.7527677     t=   533920.2
Qu     130444 E=     -399.6452017302 steps=  638 RMS= 0.51431E-03 Markov E=    -399.7526986     t=   533922.6
Qu     130445 E=     -399.6451745384 steps=  442 RMS= 0.87247E-03 Markov E=    -399.6452017     t=   533923.9
Qu     130446 E=     -399.6450517615 steps=  501 RMS= 0.87310E-03 Markov E=    -399.6451745     t=   533925.6
Qu     130447 E=     -399.6449614071 steps=  360 RMS= 0.73519E-03 Markov E=    -399.6450518     t=   533926.6
Qu     130448 E=     -399.6451831319 steps=  578 RMS= 0.76799E-03 Markov E=    -399.6449614     t=   533928.7
Qu     130449 E=     -399.6450581076 steps=  474 RMS= 0.90976E-03 Markov E=    -399.6451831     t=   533930.2
Qu     130450 E=     -400.0430359831 steps=  934 RMS= 0.94860E-03 Markov E=    -399.6450581     t=   533934.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     130451 E=     -394.0823957918 steps=  583 RMS= 0.96785E-03 Markov E=    -400.0430360     t=   533936.2
Qu     130452 E=     -400.0429892493 steps=  766 RMS= 0.98622E-03 Markov E=    -400.0430360     t=   533939.3
Qu     130453 E=     -400.0429865471 steps=  610 RMS= 0.84330E-03 Markov E=    -400.0429892     t=   533941.6
Qu     130454 E=     -396.1418093663 steps= 1181 RMS= 0.97414E-03 Markov E=    -400.0429865     t=   533946.9
Qu     130455 E=     -400.0429060331 steps=  642 RMS= 0.99444E-03 Markov E=    -400.0429865     t=   533949.3
Qu     130456 E=     -395.0618134186 steps=  560 RMS= 0.80781E-03 Markov E=    -400.0429060     t=   533951.2
Qu     130457 E=     -400.0429725176 steps=  712 RMS= 0.84057E-03 Markov E=    -400.0429060     t=   533954.0
Qu     130458 E=     -395.3587725126 steps=  628 RMS= 0.90156E-03 Markov E=    -400.0429725     t=   533956.4
Qu     130459 E=     -400.0429605137 steps=  597 RMS= 0.96018E-03 Markov E=    -400.0429725     t=   533958.6
Qu     130460 E=     -400.0425171050 steps=  795 RMS= 0.99070E-03 Markov E=    -400.0429605     t=   533961.9
Qu     130461 E=     -394.6150051168 steps=  732 RMS= 0.62036E-03 Markov E=    -400.0425171     t=   533964.9
Qu     130462 E=     -400.0429873678 steps=  517 RMS= 0.86307E-03 Markov E=    -400.0425171     t=   533966.6
Qu     130463 E=     -400.0429770534 steps=  488 RMS= 0.82005E-03 Markov E=    -400.0429874     t=   533968.3
Qu     130464 E=     -400.0429458402 steps=  571 RMS= 0.95249E-03 Markov E=    -400.0429771     t=   533970.4
Qu     130465 E=     -400.0429944352 steps=  482 RMS= 0.60472E-03 Markov E=    -400.0429458     t=   533971.9
Qu     130466 E=     -394.0824503926 steps=  551 RMS= 0.77419E-03 Markov E=    -400.0429944     t=   533973.9
Qu     130467 E=     -397.3257534767 steps=  776 RMS= 0.91378E-03 Markov E=    -400.0429944     t=   533977.0
Qu     130468 E=     -396.6476977973 steps=  687 RMS= 0.95117E-03 Markov E=    -400.0429944     t=   533979.7
Qu     130469 E=     -391.7307202043 steps=  729 RMS= 0.94684E-03 Markov E=    -400.0429944     t=   533982.5
Qu     130470 E=     -400.0758016537 steps=  894 RMS= 0.87785E-03 Markov E=    -400.0429944     t=   533986.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130471  did not converge
Qu     130471 E=  1621351.8304193830 steps= 8105 RMS= 0.42632E-01 Markov E=    -400.0758017     t=   534031.3
Qu     130472 E=     -378.5164333377 steps=  660 RMS= 0.83307E-03 Markov E=    -400.0758017     t=   534033.7
Qu     130473 E=     -391.2050454227 steps=  580 RMS= 0.97761E-03 Markov E=    -400.0758017     t=   534035.9
Qu     130474 E=     -394.0819808578 steps=  718 RMS= 0.90159E-03 Markov E=    -400.0758017     t=   534038.7
Qu     130475 E=     -394.0821645885 steps=  549 RMS= 0.65781E-03 Markov E=    -400.0758017     t=   534040.7
Qu     130476 E=     -400.0429720991 steps=  476 RMS= 0.74597E-03 Markov E=    -400.0758017     t=   534042.3
Qu     130477 E=     -400.0429066390 steps=  631 RMS= 0.86969E-03 Markov E=    -400.0429721     t=   534044.6
Qu     130478 E=     -399.6043384521 steps=  525 RMS= 0.95373E-03 Markov E=    -400.0429066     t=   534046.4
Qu     130479 E=     -382.3911115239 steps=  483 RMS= 0.97072E-03 Markov E=    -399.6043385     t=   534047.9
Qu     130480 E=     -399.6042782770 steps=  513 RMS= 0.87261E-03 Markov E=    -399.6043385     t=   534049.7
Qu     130481 E=     -399.6451556230 steps=  518 RMS= 0.87730E-03 Markov E=    -399.6042783     t=   534051.5
Qu     130482 E=     -399.6451903262 steps=  621 RMS= 0.92112E-03 Markov E=    -399.6451556     t=   534053.7
Qu     130483 E=     -399.6451614768 steps=  491 RMS= 0.97367E-03 Markov E=    -399.6451903     t=   534055.3
Qu     130484 E=     -397.5106001083 steps=  635 RMS= 0.64894E-03 Markov E=    -399.6451615     t=   534057.7
Qu     130485 E=     2060.2632738042 steps=  850 RMS= 0.98544E-03 Markov E=    -399.6451615     t=   534061.3
Qu     130486 E=     -396.9347074915 steps=  784 RMS= 0.93310E-03 Markov E=    -399.6451615     t=   534064.5
Qu     130487 E=     -399.5882199581 steps=  923 RMS= 0.94499E-03 Markov E=    -399.6451615     t=   534068.3
Qu     130488 E=     -399.5542634124 steps=  729 RMS= 0.83066E-03 Markov E=    -399.5882200     t=   534071.1
Qu     130489 E=     -399.6451840753 steps=  495 RMS= 0.91831E-03 Markov E=    -399.5542634     t=   534072.7
Qu     130490 E=     -384.4394980679 steps=  713 RMS= 0.80008E-03 Markov E=    -399.6451841     t=   534075.3
Qu     130491 E=     -399.6446209814 steps=  657 RMS= 0.97376E-03 Markov E=    -399.6451841     t=   534077.8
Qu     130492 E=     -399.6606149402 steps=  797 RMS= 0.55166E-03 Markov E=    -399.6446210     t=   534081.0
Qu     130493 E=     -399.6451625464 steps=  463 RMS= 0.93380E-03 Markov E=    -399.6606149     t=   534082.5
Qu     130494 E=     -395.3142044097 steps=  693 RMS= 0.72395E-03 Markov E=    -399.6451625     t=   534085.2
Qu     130495 E=     -385.8556922443 steps= 1064 RMS= 0.87357E-03 Markov E=    -399.6451625     t=   534089.8
Qu     130496 E=     -399.6451932816 steps=  558 RMS= 0.92419E-03 Markov E=    -399.6451625     t=   534091.8
Qu     130497 E=     -399.6451724417 steps=  509 RMS= 0.95710E-03 Markov E=    -399.6451933     t=   534093.5
Qu     130498 E=     -395.3171655620 steps=  481 RMS= 0.85951E-03 Markov E=    -399.6451724     t=   534095.1
Qu     130499 E=     -399.6451285774 steps=  594 RMS= 0.96120E-03 Markov E=    -399.6451724     t=   534097.2
Qu     130500 E=     -395.3171372812 steps=  471 RMS= 0.98181E-03 Markov E=    -399.6451286     t=   534098.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     130501 E=     -393.6897340514 steps=  591 RMS= 0.72279E-03 Markov E=    -399.6451286     t=   534101.0
Qu     130502 E=     -395.4965534280 steps= 1309 RMS= 0.99926E-03 Markov E=    -399.6451286     t=   534106.9
Qu     130503 E=     -399.6456162393 steps=  933 RMS= 0.60144E-03 Markov E=    -399.6451286     t=   534110.9
Qu     130504 E=     -399.6544291206 steps=  619 RMS= 0.88677E-03 Markov E=    -399.6456162     t=   534113.2
Qu     130505 E=     3315.3495241115 steps= 1013 RMS= 0.65081E-03 Markov E=    -399.6544291     t=   534117.7
Qu     130506 E=     -399.6451745259 steps=  730 RMS= 0.74157E-03 Markov E=    -399.6544291     t=   534120.6
Qu     130507 E=     -399.6451156604 steps=  379 RMS= 0.97069E-03 Markov E=    -399.6451745     t=   534121.6
Qu     130508 E=     -399.6514350206 steps=  827 RMS= 0.94845E-03 Markov E=    -399.6451157     t=   534125.0
Qu     130509 E=     -399.6450974507 steps=  455 RMS= 0.94378E-03 Markov E=    -399.6514350     t=   534126.4
Qu     130510 E=     -397.0429289278 steps=  541 RMS= 0.97145E-03 Markov E=    -399.6450975     t=   534128.3
Qu     130511 E=     -397.0429387716 steps=  434 RMS= 0.82825E-03 Markov E=    -397.0429289     t=   534129.6
Qu     130512 E=     -397.7066468609 steps=  472 RMS= 0.95718E-03 Markov E=    -397.0429388     t=   534131.1
Qu     130513 E=     -396.7397608043 steps=  830 RMS= 0.71492E-03 Markov E=    -397.7066469     t=   534134.5
Qu     130514 E=     -393.2337227973 steps= 1050 RMS= 0.56755E-03 Markov E=    -397.7066469     t=   534139.1
Qu     130515 E=     -397.7067318385 steps=  619 RMS= 0.87627E-03 Markov E=    -397.7066469     t=   534141.4
Qu     130516 E=     -397.7067275893 steps=  613 RMS= 0.74771E-03 Markov E=    -397.7067318     t=   534143.7
Qu     130517 E=     -397.7072729786 steps=  525 RMS= 0.85054E-03 Markov E=    -397.7067276     t=   534145.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130518  did not converge
Qu     130518 E=   419396.0224681163 steps= 8196 RMS= 0.17657E-02 Markov E=    -397.7072730     t=   534190.2
Qu     130519 E=     -397.7067068258 steps=  459 RMS= 0.73041E-03 Markov E=    -397.7072730     t=   534191.7
Qu     130520 E=     -390.5295700681 steps=  996 RMS= 0.97369E-03 Markov E=    -397.7067068     t=   534196.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130521  did not converge
Qu     130521 E=   419390.9510204202 steps= 8968 RMS= 0.43261E-02 Markov E=    -397.7067068     t=   534244.9
Qu     130522 E=     -397.7067164159 steps=  676 RMS= 0.84692E-03 Markov E=    -397.7067068     t=   534247.5
Qu     130523 E=     -396.0413138050 steps=  759 RMS= 0.85307E-03 Markov E=    -397.7067164     t=   534250.5
Qu     130524 E=     2108.7973363169 steps=  779 RMS= 0.91137E-03 Markov E=    -396.0413138     t=   534253.6
Qu     130525 E=     -391.2972021032 steps=  550 RMS= 0.98890E-03 Markov E=    -396.0413138     t=   534255.5
Qu     130526 E=     -397.9760195439 steps=  568 RMS= 0.94730E-03 Markov E=    -396.0413138     t=   534257.5
Qu     130527 E=     -399.0790951595 steps=  914 RMS= 0.71181E-03 Markov E=    -397.9760195     t=   534261.3
Qu     130528 E=     -399.0736685647 steps=  483 RMS= 0.99176E-03 Markov E=    -399.0790952     t=   534262.9
WARNING - Quench  130529  did not converge
Qu     130529 E=   388590.7226601620 steps=10000 RMS= 0.19179     Markov E=    -399.0736686     t=   534317.3
Qu     130530 E=     -385.6465028652 steps=  720 RMS= 0.77455E-03 Markov E=    -399.0736686     t=   534320.0
Qu     130531 E=     -399.0736899586 steps=  632 RMS= 0.87512E-03 Markov E=    -399.0736686     t=   534322.4
Qu     130532 E=     -399.0877846413 steps=  853 RMS= 0.83490E-03 Markov E=    -399.0736900     t=   534325.8
Qu     130533 E=     -387.4845275587 steps=  686 RMS= 0.53017E-03 Markov E=    -399.0877846     t=   534328.4
Qu     130534 E=     -399.0734995564 steps=  489 RMS= 0.98885E-03 Markov E=    -399.0877846     t=   534330.0
Qu     130535 E=     -401.5395641313 steps=  700 RMS= 0.75691E-03 Markov E=    -399.0734996     t=   534332.8
Qu     130536 E=     -395.3846322160 steps=  658 RMS= 0.85162E-03 Markov E=    -401.5395641     t=   534335.3
Qu     130537 E=     -390.4525584834 steps=  699 RMS= 0.73098E-03 Markov E=    -401.5395641     t=   534338.0
Qu     130538 E=     -391.3468598783 steps=  756 RMS= 0.79445E-03 Markov E=    -401.5395641     t=   534341.1
Qu     130539 E=     -388.0988196607 steps= 1041 RMS= 0.82297E-03 Markov E=    -401.5395641     t=   534345.6
Qu     130540 E=     3324.0433137201 steps=  734 RMS= 0.68963E-03 Markov E=    -401.5395641     t=   534348.6
Qu     130541 E=     -397.3027499404 steps= 1074 RMS= 0.84567E-03 Markov E=    -401.5395641     t=   534353.5
Qu     130542 E=     -391.4748110318 steps=  653 RMS= 0.96095E-03 Markov E=    -401.5395641     t=   534356.0
Qu     130543 E=     -401.5395102711 steps=  491 RMS= 0.99281E-03 Markov E=    -401.5395641     t=   534357.6
Qu     130544 E=     -401.3214958052 steps=  534 RMS= 0.85879E-03 Markov E=    -401.5395103     t=   534359.5
Qu     130545 E=     -399.0919334946 steps=  477 RMS= 0.92968E-03 Markov E=    -401.3214958     t=   534361.1
Qu     130546 E=     -398.1246745474 steps=  680 RMS= 0.81649E-03 Markov E=    -401.3214958     t=   534363.7
Qu     130547 E=     -397.5970408905 steps=  741 RMS= 0.98829E-03 Markov E=    -401.3214958     t=   534366.6
Qu     130548 E=     -397.6008385496 steps=  869 RMS= 0.80077E-03 Markov E=    -397.5970409     t=   534370.3
Qu     130549 E=     -394.8113555247 steps=  921 RMS= 0.89639E-03 Markov E=    -397.6008385     t=   534374.2
Qu     130550 E=     -398.8736973182 steps=  732 RMS= 0.62639E-03 Markov E=    -397.6008385     t=   534377.1
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     130551 E=     -398.8737079969 steps=  477 RMS= 0.91854E-03 Markov E=    -398.8736973     t=   534378.8
WARNING - Quench  130552  did not converge
Qu     130552 E=  1056975.2841732250 steps=10000 RMS=  1.1162     Markov E=    -398.8737080     t=   534433.0
Qu     130553 E=     -398.8564840328 steps=  321 RMS= 0.99315E-03 Markov E=    -398.8737080     t=   534433.9
Qu     130554 E=     -390.8322958517 steps=  596 RMS= 0.97872E-03 Markov E=    -398.8564840     t=   534436.1
Qu     130555 E=     -389.7369247432 steps=  997 RMS= 0.81246E-03 Markov E=    -398.8564840     t=   534440.5
Qu     130556 E=     -393.6697064911 steps=  708 RMS= 0.84663E-03 Markov E=    -398.8564840     t=   534443.4
Qu     130557 E=     -398.8737029913 steps=  491 RMS= 0.90097E-03 Markov E=    -398.8564840     t=   534445.0
Qu     130558 E=     -397.9897605359 steps=  805 RMS= 0.78453E-03 Markov E=    -398.8737030     t=   534448.3
Qu     130559 E=     -397.9624142361 steps=  487 RMS= 0.74257E-03 Markov E=    -397.9897605     t=   534450.0
Qu     130560 E=     -394.0485134574 steps=  591 RMS= 0.89633E-03 Markov E=    -397.9624142     t=   534452.2
Qu     130561 E=     -393.6567866562 steps=  618 RMS= 0.98130E-03 Markov E=    -397.9624142     t=   534454.5
Qu     130562 E=     -397.9624204096 steps=  550 RMS= 0.91377E-03 Markov E=    -397.9624142     t=   534456.4
Qu     130563 E=     -380.5553688790 steps= 1040 RMS= 0.99512E-03 Markov E=    -397.9624204     t=   534461.0
Qu     130564 E=     -397.9624194035 steps=  496 RMS= 0.86797E-03 Markov E=    -397.9624204     t=   534462.7
Qu     130565 E=     -398.0017096317 steps=  478 RMS= 0.96757E-03 Markov E=    -397.9624194     t=   534464.3
Qu     130566 E=     -397.9623159448 steps=  748 RMS= 0.80764E-03 Markov E=    -398.0017096     t=   534467.3
Qu     130567 E=     -398.0016859956 steps=  418 RMS= 0.91566E-03 Markov E=    -397.9623159     t=   534468.6
Qu     130568 E=     -390.8366445532 steps=  793 RMS= 0.98351E-03 Markov E=    -398.0016860     t=   534471.8
Qu     130569 E=     -397.9191283764 steps=  711 RMS= 0.66545E-03 Markov E=    -398.0016860     t=   534474.6
Qu     130570 E=     -400.6803012221 steps=  616 RMS= 0.93172E-03 Markov E=    -397.9191284     t=   534477.0
Qu     130571 E=     -397.9388965735 steps=  647 RMS= 0.91284E-03 Markov E=    -400.6803012     t=   534479.5
Qu     130572 E=     -405.1850705249 steps=  560 RMS= 0.88541E-03 Markov E=    -400.6803012     t=   534481.5
Qu     130573 E=     -387.0553195131 steps= 1144 RMS= 0.84489E-03 Markov E=    -405.1850705     t=   534486.7
Qu     130574 E=     -395.7478496461 steps=  812 RMS= 0.57169E-03 Markov E=    -405.1850705     t=   534490.1
Qu     130575 E=     -376.9295196456 steps=  753 RMS= 0.87164E-03 Markov E=    -405.1850705     t=   534493.0
Qu     130576 E=     -405.6349604794 steps=  657 RMS= 0.94814E-03 Markov E=    -405.1850705     t=   534495.6
WARNING - Quench  130577  did not converge
Qu     130577 E=  1697644.4228804830 steps=10000 RMS=  2.7747     Markov E=    -405.6349605     t=   534550.6
Qu     130578 E=     -398.1270620755 steps=  486 RMS= 0.94697E-03 Markov E=    -405.6349605     t=   534552.2
Qu     130579 E=     -394.2428451292 steps=  542 RMS= 0.97205E-03 Markov E=    -405.6349605     t=   534554.2
Qu     130580 E=     -374.3768221185 steps=  538 RMS= 0.99372E-03 Markov E=    -405.6349605     t=   534556.1
Qu     130581 E=     -399.7887671616 steps=  746 RMS= 0.79623E-03 Markov E=    -405.6349605     t=   534559.2
Qu     130582 E=     -399.7887551719 steps=  407 RMS= 0.91422E-03 Markov E=    -405.6349605     t=   534560.5
Qu     130583 E=     -405.6349494596 steps=  413 RMS= 0.97525E-03 Markov E=    -405.6349605     t=   534561.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130584  did not converge
Qu     130584 E=   414052.8634676178 steps= 4175 RMS= 0.45200E-02 Markov E=    -405.6349495     t=   534585.0
Qu     130585 E=     -393.6259970119 steps=  468 RMS= 0.91907E-03 Markov E=    -405.6349495     t=   534586.5
Qu     130586 E=     -399.7887507160 steps=  424 RMS= 0.81001E-03 Markov E=    -405.6349495     t=   534587.8
Qu     130587 E=     -386.1480386628 steps=  767 RMS= 0.89176E-03 Markov E=    -405.6349495     t=   534591.1
Qu     130588 E=     -405.6349512352 steps=  380 RMS= 0.84605E-03 Markov E=    -405.6349495     t=   534592.2
Qu     130589 E=     -400.7460254672 steps=  699 RMS= 0.88478E-03 Markov E=    -405.6349512     t=   534595.0
Qu     130590 E=     -391.1996852105 steps=  532 RMS= 0.79970E-03 Markov E=    -405.6349512     t=   534596.8
Qu     130591 E=     -398.0681800829 steps=  860 RMS= 0.70706E-03 Markov E=    -405.6349512     t=   534600.4
Qu     130592 E=     -393.6180045570 steps=  606 RMS= 0.86569E-03 Markov E=    -405.6349512     t=   534602.7
Qu     130593 E=     -398.1270667162 steps=  540 RMS= 0.99340E-03 Markov E=    -405.6349512     t=   534604.6
Qu     130594 E=     -395.2410149271 steps=  776 RMS= 0.81055E-03 Markov E=    -405.6349512     t=   534607.7
Qu     130595 E=     -387.4122947165 steps=  737 RMS= 0.98907E-03 Markov E=    -405.6349512     t=   534610.6
Qu     130596 E=     -398.8776314818 steps=  973 RMS= 0.71772E-03 Markov E=    -405.6349512     t=   534614.8
Qu     130597 E=     -392.0660108720 steps=  737 RMS= 0.94611E-03 Markov E=    -405.6349512     t=   534617.8
Qu     130598 E=     -405.6349567792 steps=  479 RMS= 0.93853E-03 Markov E=    -405.6349512     t=   534619.4
Qu     130599 E=     -393.5535210602 steps=  912 RMS= 0.50540E-03 Markov E=    -405.6349568     t=   534623.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130600  did not converge
Qu     130600 E=     -391.9292876051 steps=  993 RMS= 0.12659E-01 Markov E=    -405.6349568     t=   534627.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     130601 E=     -373.4678190028 steps=  767 RMS= 0.99127E-03 Markov E=    -405.6349568     t=   534631.1
Qu     130602 E=     -401.2942479145 steps=  523 RMS= 0.92115E-03 Markov E=    -405.6349568     t=   534632.9
Qu     130603 E=     -382.4170276954 steps=  781 RMS= 0.97712E-03 Markov E=    -405.6349568     t=   534636.1
Qu     130604 E=     -376.6021009711 steps=  824 RMS= 0.83686E-03 Markov E=    -405.6349568     t=   534639.5
Qu     130605 E=     -395.5953830562 steps=  453 RMS= 0.91517E-03 Markov E=    -405.6349568     t=   534641.0
Qu     130606 E=     -405.6349519457 steps=  435 RMS= 0.77724E-03 Markov E=    -405.6349568     t=   534642.4
WARNING - Quench  130607  did not converge
Qu     130607 E=  1006372.0496828050 steps=10000 RMS=  6.4730     Markov E=    -405.6349519     t=   534697.3
Qu     130608 E=     -393.6242498476 steps=  761 RMS= 0.80304E-03 Markov E=    -405.6349519     t=   534700.4
Qu     130609 E=     -375.6974087676 steps=  669 RMS= 0.99191E-03 Markov E=    -405.6349519     t=   534703.0
Qu     130610 E=     -396.3265541381 steps=  822 RMS= 0.87185E-03 Markov E=    -405.6349519     t=   534706.5
Qu     130611 E=     -395.7386668530 steps=  816 RMS= 0.97192E-03 Markov E=    -405.6349519     t=   534709.8
Qu     130612 E=     -401.7910221226 steps=  370 RMS= 0.97056E-03 Markov E=    -405.6349519     t=   534710.8
Qu     130613 E=     -391.1428450395 steps=  459 RMS= 0.82902E-03 Markov E=    -405.6349519     t=   534712.3
Qu     130614 E=     -405.6349514609 steps=  501 RMS= 0.88825E-03 Markov E=    -405.6349519     t=   534714.0
Qu     130615 E=     -376.9964620943 steps=  639 RMS= 0.90189E-03 Markov E=    -405.6349515     t=   534716.4
Qu     130616 E=     -393.6261033370 steps=  560 RMS= 0.78563E-03 Markov E=    -405.6349515     t=   534718.4
Qu     130617 E=     -378.8364319363 steps= 1029 RMS= 0.96070E-03 Markov E=    -405.6349515     t=   534723.0
Qu     130618 E=     3284.4244060627 steps=  662 RMS= 0.75880E-03 Markov E=    -405.6349515     t=   534725.6
Qu     130619 E=     -391.9360048190 steps=  855 RMS= 0.91990E-03 Markov E=    -405.6349515     t=   534729.1
Qu     130620 E=     -395.4986129837 steps=  951 RMS= 0.84573E-03 Markov E=    -405.6349515     t=   534733.1
Qu     130621 E=     -391.0096041684 steps=  746 RMS= 0.94027E-03 Markov E=    -405.6349515     t=   534736.2
Qu     130622 E=     -399.5562945020 steps=  450 RMS= 0.85859E-03 Markov E=    -405.6349515     t=   534737.6
Qu     130623 E=     -389.8294648893 steps= 1039 RMS= 0.84370E-03 Markov E=    -405.6349515     t=   534742.4
Qu     130624 E=     -380.9157572216 steps=  666 RMS= 0.96747E-03 Markov E=    -405.6349515     t=   534745.0
Qu     130625 E=     -405.6349454972 steps=  581 RMS= 0.88665E-03 Markov E=    -405.6349515     t=   534747.2
Qu     130626 E=     -395.5176669110 steps=  444 RMS= 0.98043E-03 Markov E=    -405.6349455     t=   534748.6
Qu     130627 E=     -405.6349558338 steps=  654 RMS= 0.93506E-03 Markov E=    -405.6349455     t=   534751.2
Qu     130628 E=     -385.8836822226 steps=  468 RMS= 0.86480E-03 Markov E=    -405.6349558     t=   534752.7
Qu     130629 E=     -393.6242896588 steps=  634 RMS= 0.95610E-03 Markov E=    -405.6349558     t=   534755.1
WARNING - Quench  130630  did not converge
Qu     130630 E=   557294.1969645476 steps=10000 RMS= 0.14295E-01 Markov E=    -405.6349558     t=   534809.8
Qu     130631 E=     -395.5953785333 steps=  474 RMS= 0.88322E-03 Markov E=    -405.6349558     t=   534811.3
Qu     130632 E=     -388.3901720038 steps=  486 RMS= 0.68103E-03 Markov E=    -405.6349558     t=   534812.9
Qu     130633 E=     -384.0951133439 steps=  780 RMS= 0.62907E-03 Markov E=    -405.6349558     t=   534815.9
Qu     130634 E=     -385.4165942651 steps=  641 RMS= 0.92740E-03 Markov E=    -405.6349558     t=   534818.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130635  did not converge
Qu     130635 E=     -380.9544239311 steps=  995 RMS= 0.16428E-01 Markov E=    -405.6349558     t=   534822.6
Qu     130636 E=     -373.2031858360 steps=  797 RMS= 0.80861E-03 Markov E=    -405.6349558     t=   534825.8
Qu     130637 E=     -399.5562273096 steps=  565 RMS= 0.87567E-03 Markov E=    -405.6349558     t=   534827.8
Qu     130638 E=     -392.2350530366 steps=  841 RMS= 0.84212E-03 Markov E=    -405.6349558     t=   534831.3
Qu     130639 E=     -387.7487916466 steps=  810 RMS= 0.61692E-03 Markov E=    -405.6349558     t=   534834.6
Qu     130640 E=     -402.2074622993 steps=  923 RMS= 0.92088E-03 Markov E=    -405.6349558     t=   534838.7
Qu     130641 E=     -395.0117782588 steps=  420 RMS= 0.86896E-03 Markov E=    -405.6349558     t=   534840.0
Qu     130642 E=     -391.2172664836 steps=  668 RMS= 0.97613E-03 Markov E=    -405.6349558     t=   534842.7
Qu     130643 E=     -393.6265013476 steps=  785 RMS= 0.80165E-03 Markov E=    -405.6349558     t=   534845.9
Qu     130644 E=     -405.6349542732 steps=  614 RMS= 0.97201E-03 Markov E=    -405.6349558     t=   534848.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130645  did not converge
Qu     130645 E=  1068569.3621864960 steps= 6264 RMS= 0.11215E-01 Markov E=    -405.6349543     t=   534883.6
Qu     130646 E=     -394.5542580327 steps=  509 RMS= 0.90481E-03 Markov E=    -405.6349543     t=   534885.4
Qu     130647 E=     -384.6405051804 steps=  827 RMS= 0.92626E-03 Markov E=    -405.6349543     t=   534888.7
Qu     130648 E=     -389.6019697635 steps=  885 RMS= 0.83374E-03 Markov E=    -405.6349543     t=   534892.4
Qu     130649 E=     -401.2942266284 steps=  415 RMS= 0.97330E-03 Markov E=    -405.6349543     t=   534893.7
Qu     130650 E=     -388.1608020554 steps=  760 RMS= 0.98659E-03 Markov E=    -405.6349543     t=   534896.7
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     130651 E=     -394.9199689903 steps=  666 RMS= 0.89593E-03 Markov E=    -405.6349543     t=   534899.3
Qu     130652 E=     -391.1931547081 steps=  411 RMS= 0.80557E-03 Markov E=    -405.6349543     t=   534900.5
Qu     130653 E=     -397.8395791961 steps=  743 RMS= 0.64698E-03 Markov E=    -405.6349543     t=   534903.5
Qu     130654 E=     -383.5893152177 steps=  660 RMS= 0.88080E-03 Markov E=    -405.6349543     t=   534906.0
Qu     130655 E=     -395.6622666215 steps=  602 RMS= 0.90642E-03 Markov E=    -405.6349543     t=   534908.3
Qu     130656 E=     -395.9686772124 steps=  745 RMS= 0.33209E-03 Markov E=    -405.6349543     t=   534911.4
Qu     130657 E=     -381.6600837969 steps=  716 RMS= 0.89942E-03 Markov E=    -405.6349543     t=   534914.2
Qu     130658 E=     -405.6348593123 steps=  356 RMS= 0.89340E-03 Markov E=    -405.6349543     t=   534915.2
Qu     130659 E=     -390.0665981284 steps=  700 RMS= 0.71848E-03 Markov E=    -405.6348593     t=   534918.0
Qu     130660 E=     -382.1998440733 steps=  942 RMS= 0.96910E-03 Markov E=    -405.6348593     t=   534922.0
Qu     130661 E=     -393.7513674145 steps=  720 RMS= 0.90138E-03 Markov E=    -405.6348593     t=   534924.9
Qu     130662 E=     -399.5563078463 steps=  563 RMS= 0.78227E-03 Markov E=    -405.6348593     t=   534927.0
Qu     130663 E=     -395.4741207729 steps=  468 RMS= 0.97311E-03 Markov E=    -405.6348593     t=   534928.5
Qu     130664 E=     -401.7910125089 steps=  512 RMS= 0.96313E-03 Markov E=    -405.6348593     t=   534930.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130665  did not converge
Qu     130665 E=  1250981.9814598200 steps= 9557 RMS= 0.22489E-01 Markov E=    -405.6348593     t=   534984.4
Qu     130666 E=     -387.6842115335 steps=  812 RMS= 0.89367E-03 Markov E=    -405.6348593     t=   534987.9
Qu     130667 E=     -405.1851197010 steps=  459 RMS= 0.99433E-03 Markov E=    -405.6348593     t=   534989.4
Qu     130668 E=     -401.6586029407 steps=  435 RMS= 0.97776E-03 Markov E=    -405.1851197     t=   534990.8
Qu     130669 E=     -385.9246034171 steps=  928 RMS= 0.94809E-03 Markov E=    -405.1851197     t=   534994.8
Qu     130670 E=     -374.1695332554 steps=  899 RMS= 0.75731E-03 Markov E=    -405.1851197     t=   534998.7
Qu     130671 E=     -397.8026351420 steps=  759 RMS= 0.55925E-03 Markov E=    -405.1851197     t=   535001.9
Qu     130672 E=     -396.0159710977 steps=  714 RMS= 0.91077E-03 Markov E=    -405.1851197     t=   535004.8
Qu     130673 E=     -376.0161087052 steps=  611 RMS= 0.96549E-03 Markov E=    -405.1851197     t=   535007.0
Qu     130674 E=     -405.1851385106 steps=  372 RMS= 0.77244E-03 Markov E=    -405.1851197     t=   535008.1
Qu     130675 E=     -393.8938873436 steps=  651 RMS= 0.99207E-03 Markov E=    -405.1851385     t=   535010.6
Qu     130676 E=     -393.8948495928 steps=  758 RMS= 0.61597E-03 Markov E=    -405.1851385     t=   535013.7
Qu     130677 E=     -384.0330960313 steps=  664 RMS= 0.84454E-03 Markov E=    -405.1851385     t=   535016.2
Qu     130678 E=     -405.1850060741 steps=  372 RMS= 0.90295E-03 Markov E=    -405.1851385     t=   535017.3
Qu     130679 E=     -394.6176786005 steps=  827 RMS= 0.93133E-03 Markov E=    -405.1850061     t=   535020.7
Qu     130680 E=     -405.1851335297 steps=  611 RMS= 0.96206E-03 Markov E=    -405.1850061     t=   535023.0
Qu     130681 E=     -392.6759214694 steps=  945 RMS= 0.70535E-03 Markov E=    -405.1851335     t=   535027.2
Qu     130682 E=     -394.9043704610 steps=  978 RMS= 0.63470E-03 Markov E=    -405.1851335     t=   535031.5
Qu     130683 E=     -382.0514229142 steps=  517 RMS= 0.93151E-03 Markov E=    -405.1851335     t=   535033.3
Qu     130684 E=     -389.5822141862 steps=  505 RMS= 0.94011E-03 Markov E=    -405.1851335     t=   535035.0
Qu     130685 E=     -381.5835087832 steps=  827 RMS= 0.87079E-03 Markov E=    -405.1851335     t=   535038.4
Qu     130686 E=     -405.6349539822 steps=  461 RMS= 0.92780E-03 Markov E=    -405.1851335     t=   535040.0
Qu     130687 E=     -405.6349603342 steps=  533 RMS= 0.71596E-03 Markov E=    -405.6349540     t=   535041.9
Qu     130688 E=     -393.6261255357 steps=  995 RMS= 0.97361E-03 Markov E=    -405.6349603     t=   535046.4
Qu     130689 E=     -395.1182120934 steps=  744 RMS= 0.87045E-03 Markov E=    -405.6349603     t=   535049.4
Qu     130690 E=     -386.9623953440 steps=  633 RMS= 0.89490E-03 Markov E=    -405.6349603     t=   535051.9
Qu     130691 E=     -405.6349546681 steps=  476 RMS= 0.86872E-03 Markov E=    -405.6349603     t=   535053.5
Qu     130692 E=     -401.2942262183 steps=  578 RMS= 0.80170E-03 Markov E=    -405.6349547     t=   535055.6
WARNING - Quench  130693  did not converge
Qu     130693 E=   402524.7199315820 steps=10000 RMS= 0.33861     Markov E=    -405.6349547     t=   535109.6
Qu     130694 E=     -395.1016067666 steps=  625 RMS= 0.95320E-03 Markov E=    -405.6349547     t=   535112.0
Qu     130695 E=     -395.4771012631 steps=  584 RMS= 0.79602E-03 Markov E=    -405.6349547     t=   535114.2
Qu     130696 E=     -388.0008719313 steps=  790 RMS= 0.87554E-03 Markov E=    -405.6349547     t=   535117.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130697  did not converge
Qu     130697 E=  1264665.9475817780 steps= 8045 RMS= 0.28261E-01 Markov E=    -405.6349547     t=   535162.8
Qu     130698 E=     -398.8737196005 steps= 1049 RMS= 0.93114E-03 Markov E=    -405.6349547     t=   535167.5
Qu     130699 E=     -387.6952126229 steps=  859 RMS= 0.67032E-03 Markov E=    -405.6349547     t=   535171.2
Qu     130700 E=     -405.1851242136 steps=  408 RMS= 0.92679E-03 Markov E=    -405.6349547     t=   535172.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
WARNING - Quench  130701  did not converge
Qu     130701 E=   974473.3371296123 steps=10000 RMS= 0.66891E-01 Markov E=    -405.1851242     t=   535228.3
Qu     130702 E=     -388.6437408997 steps=  597 RMS= 0.90429E-03 Markov E=    -405.1851242     t=   535230.4
Qu     130703 E=     -398.4616154478 steps=  861 RMS= 0.97997E-03 Markov E=    -405.1851242     t=   535234.0
Qu     130704 E=     -395.6622602298 steps=  471 RMS= 0.96563E-03 Markov E=    -405.1851242     t=   535235.6
Qu     130705 E=     -385.3998923830 steps= 1019 RMS= 0.97459E-03 Markov E=    -405.1851242     t=   535240.0
Qu     130706 E=     -399.7431224844 steps=  487 RMS= 0.89058E-03 Markov E=    -405.1851242     t=   535241.7
Qu     130707 E=     -405.1851355394 steps=  429 RMS= 0.98449E-03 Markov E=    -405.1851242     t=   535243.0
Qu     130708 E=     -395.5953660797 steps=  452 RMS= 0.97919E-03 Markov E=    -405.1851355     t=   535244.5
Qu     130709 E=     3307.4952560872 steps=  636 RMS= 0.84721E-03 Markov E=    -405.1851355     t=   535247.0
Qu     130710 E=     -405.1851197831 steps=  612 RMS= 0.92216E-03 Markov E=    -405.1851355     t=   535249.4
Qu     130711 E=     -395.9827548197 steps=  543 RMS= 0.90079E-03 Markov E=    -405.1851198     t=   535251.3
Qu     130712 E=     -387.3884467248 steps=  668 RMS= 0.83403E-03 Markov E=    -405.1851198     t=   535253.9
Qu     130713 E=     -396.3080431981 steps=  609 RMS= 0.94632E-03 Markov E=    -405.1851198     t=   535256.2
Qu     130714 E=     -373.1623486349 steps=  867 RMS= 0.93478E-03 Markov E=    -405.1851198     t=   535259.7
Qu     130715 E=     -394.7137600473 steps=  404 RMS= 0.94291E-03 Markov E=    -405.1851198     t=   535261.0
Qu     130716 E=     -376.9906797434 steps=  626 RMS= 0.60724E-03 Markov E=    -405.1851198     t=   535263.3
Qu     130717 E=     -398.0303975492 steps=  707 RMS= 0.94095E-03 Markov E=    -405.1851198     t=   535266.1
Qu     130718 E=     -386.7878422763 steps=  602 RMS= 0.91446E-03 Markov E=    -405.1851198     t=   535268.3
Qu     130719 E=     -393.8938882452 steps=  718 RMS= 0.77745E-03 Markov E=    -405.1851198     t=   535271.1
Qu     130720 E=     -393.8938736700 steps=  580 RMS= 0.96407E-03 Markov E=    -405.1851198     t=   535273.3
Qu     130721 E=     -400.8441203237 steps=  457 RMS= 0.75737E-03 Markov E=    -405.1851198     t=   535274.7
Qu     130722 E=     -384.5214625971 steps=  843 RMS= 0.57152E-03 Markov E=    -405.1851198     t=   535278.3
Qu     130723 E=     -394.3037611201 steps=  630 RMS= 0.75903E-03 Markov E=    -405.1851198     t=   535280.8
Qu     130724 E=     -395.4345421851 steps=  694 RMS= 0.70571E-03 Markov E=    -405.1851198     t=   535283.5
Qu     130725 E=     -378.4743416211 steps=  585 RMS= 0.85974E-03 Markov E=    -405.1851198     t=   535285.5
Qu     130726 E=     -405.1851383430 steps=  660 RMS= 0.82092E-03 Markov E=    -405.1851198     t=   535288.1
Qu     130727 E=     -405.1851195158 steps=  285 RMS= 0.80194E-03 Markov E=    -405.1851383     t=   535288.8
Qu     130728 E=     -385.1845869155 steps=  688 RMS= 0.95360E-03 Markov E=    -405.1851195     t=   535291.5
Qu     130729 E=     -405.6349440080 steps=  665 RMS= 0.80652E-03 Markov E=    -405.1851195     t=   535294.1
Qu     130730 E=     -400.7044520723 steps=  656 RMS= 0.68306E-03 Markov E=    -405.6349440     t=   535296.7
Qu     130731 E=     -395.5561205648 steps=  696 RMS= 0.87349E-03 Markov E=    -405.6349440     t=   535299.4
Qu     130732 E=     -393.6260947317 steps=  520 RMS= 0.98828E-03 Markov E=    -405.6349440     t=   535301.2
Qu     130733 E=     -400.3053081696 steps=  485 RMS= 0.79967E-03 Markov E=    -405.6349440     t=   535302.8
Qu     130734 E=     -375.4915370737 steps=  852 RMS= 0.99400E-03 Markov E=    -405.6349440     t=   535306.2
Qu     130735 E=     -392.0299927625 steps=  931 RMS= 0.93843E-03 Markov E=    -405.6349440     t=   535310.2
Qu     130736 E=     -386.8290469683 steps=  804 RMS= 0.94701E-03 Markov E=    -405.6349440     t=   535313.4
Qu     130737 E=     -379.7165293570 steps=  701 RMS= 0.93626E-03 Markov E=    -405.6349440     t=   535316.1
Qu     130738 E=     -390.2880416948 steps=  860 RMS= 0.73548E-03 Markov E=    -405.6349440     t=   535319.7
Qu     130739 E=     -388.1601176827 steps=  783 RMS= 0.97911E-03 Markov E=    -405.6349440     t=   535322.8
Qu     130740 E=     -386.5742519356 steps= 1510 RMS= 0.83699E-03 Markov E=    -405.6349440     t=   535330.1
Qu     130741 E=     -393.6260787808 steps=  728 RMS= 0.96950E-03 Markov E=    -405.6349440     t=   535333.0
Qu     130742 E=     -384.5248427649 steps=  583 RMS= 0.97640E-03 Markov E=    -405.6349440     t=   535335.2
Qu     130743 E=     -375.5014546701 steps=  765 RMS= 0.88126E-03 Markov E=    -405.6349440     t=   535338.3
Qu     130744 E=     -405.6349449118 steps=  410 RMS= 0.97740E-03 Markov E=    -405.6349440     t=   535339.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130745  did not converge
Qu     130745 E=     -395.9350647486 steps=  994 RMS= 0.79503E-01 Markov E=    -405.6349449     t=   535344.1
Qu     130746 E=     -399.7887416114 steps=  409 RMS= 0.93359E-03 Markov E=    -405.6349449     t=   535345.4
Qu     130747 E=     -405.6349466276 steps=  368 RMS= 0.88639E-03 Markov E=    -405.6349449     t=   535346.5
Qu     130748 E=     -405.6349536335 steps=  500 RMS= 0.85269E-03 Markov E=    -405.6349466     t=   535348.2
Qu     130749 E=     -405.6349562231 steps=  573 RMS= 0.87801E-03 Markov E=    -405.6349536     t=   535350.3
Qu     130750 E=     -397.6869471694 steps=  513 RMS= 0.97587E-03 Markov E=    -405.6349562     t=   535352.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     130751 E=     -405.6349594896 steps=  421 RMS= 0.96531E-03 Markov E=    -405.6349562     t=   535353.4
Qu     130752 E=     -399.7909391560 steps=  859 RMS= 0.58276E-03 Markov E=    -405.6349595     t=   535357.0
Qu     130753 E=     -397.5119731118 steps=  502 RMS= 0.77341E-03 Markov E=    -405.6349595     t=   535358.7
Qu     130754 E=     -379.1909097146 steps= 1295 RMS= 0.97604E-03 Markov E=    -405.6349595     t=   535364.7
Qu     130755 E=     -399.7887652228 steps=  396 RMS= 0.98972E-03 Markov E=    -405.6349595     t=   535365.9
Qu     130756 E=     -405.6349384762 steps=  482 RMS= 0.96984E-03 Markov E=    -405.6349595     t=   535367.5
Qu     130757 E=     -396.6555018041 steps=  570 RMS= 0.71132E-03 Markov E=    -405.6349385     t=   535369.6
Qu     130758 E=     -397.9903088979 steps=  496 RMS= 0.64937E-03 Markov E=    -405.6349385     t=   535371.3
Qu     130759 E=     -405.6349527446 steps=  465 RMS= 0.83178E-03 Markov E=    -405.6349385     t=   535372.8
Qu     130760 E=     3319.6029340499 steps=  830 RMS= 0.75693E-03 Markov E=    -405.6349527     t=   535376.3
Qu     130761 E=     -405.6349563492 steps=  506 RMS= 0.90659E-03 Markov E=    -405.6349527     t=   535378.1
Qu     130762 E=     -405.6349323960 steps=  547 RMS= 0.93354E-03 Markov E=    -405.6349563     t=   535380.0
Qu     130763 E=     -386.6628986326 steps= 1049 RMS= 0.85867E-03 Markov E=    -405.6349324     t=   535384.6
Qu     130764 E=     -391.2242033461 steps=  790 RMS= 0.92247E-03 Markov E=    -405.6349324     t=   535387.8
Qu     130765 E=     -395.6621966144 steps=  496 RMS= 0.96294E-03 Markov E=    -405.6349324     t=   535389.5
Qu     130766 E=     -393.2991719900 steps=  760 RMS= 0.91716E-03 Markov E=    -405.6349324     t=   535392.6
Qu     130767 E=     -388.8149089481 steps=  476 RMS= 0.97370E-03 Markov E=    -405.6349324     t=   535394.2
Qu     130768 E=     -385.2871143982 steps=  979 RMS= 0.93260E-03 Markov E=    -405.6349324     t=   535398.5
Qu     130769 E=     -378.8627794720 steps=  928 RMS= 0.83089E-03 Markov E=    -405.6349324     t=   535402.4
Qu     130770 E=     -397.6153097536 steps=  646 RMS= 0.88073E-03 Markov E=    -405.6349324     t=   535404.9
Qu     130771 E=     -399.7887729242 steps=  511 RMS= 0.81824E-03 Markov E=    -405.6349324     t=   535406.6
Qu     130772 E=     -388.8420421222 steps=  503 RMS= 0.95857E-03 Markov E=    -405.6349324     t=   535408.3
Qu     130773 E=     -385.9612216160 steps=  794 RMS= 0.56770E-03 Markov E=    -405.6349324     t=   535411.5
Qu     130774 E=     -393.6260218266 steps=  548 RMS= 0.93007E-03 Markov E=    -405.6349324     t=   535413.5
Qu     130775 E=     -405.6349449388 steps=  500 RMS= 0.99881E-03 Markov E=    -405.6349324     t=   535415.2
Qu     130776 E=     -377.0993304586 steps=  739 RMS= 0.85412E-03 Markov E=    -405.6349449     t=   535418.2
Qu     130777 E=     -376.4707891234 steps=  819 RMS= 0.86125E-03 Markov E=    -405.6349449     t=   535421.6
Qu     130778 E=     -382.6638854592 steps=  745 RMS= 0.91179E-03 Markov E=    -405.6349449     t=   535424.4
Qu     130779 E=     -405.6349439595 steps=  683 RMS= 0.96027E-03 Markov E=    -405.6349449     t=   535427.2
Qu     130780 E=     -405.6349550600 steps=  505 RMS= 0.99697E-03 Markov E=    -405.6349440     t=   535428.9
Qu     130781 E=     -389.6835370645 steps= 1022 RMS= 0.71053E-03 Markov E=    -405.6349551     t=   535433.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench  130782  did not converge
Qu     130782 E=  1069293.1414220840 steps=10000 RMS=  1.7275     Markov E=    -405.6349551     t=   535489.8
Qu     130783 E=     3313.0213323760 steps=  768 RMS= 0.93002E-03 Markov E=    -405.6349551     t=   535493.0
Qu     130784 E=     -405.6349586357 steps=  464 RMS= 0.97269E-03 Markov E=    -405.6349551     t=   535494.6
Qu     130785 E=     -398.2014194547 steps=  502 RMS= 0.96726E-03 Markov E=    -405.6349586     t=   535496.3
Qu     130786 E=     -390.2881717365 steps=  904 RMS= 0.99205E-03 Markov E=    -405.6349586     t=   535500.2
Qu     130787 E=     -394.4284345367 steps=  697 RMS= 0.92327E-03 Markov E=    -405.6349586     t=   535502.9
Qu     130788 E=     -384.1168299787 steps=  754 RMS= 0.85498E-03 Markov E=    -405.6349586     t=   535505.9
Qu     130789 E=     -393.6242289748 steps=  700 RMS= 0.57577E-03 Markov E=    -405.6349586     t=   535508.7
Qu     130790 E=     -389.9179056557 steps=  749 RMS= 0.98954E-03 Markov E=    -405.6349586     t=   535511.8
Qu     130791 E=     -398.0886884018 steps=  844 RMS= 0.75493E-03 Markov E=    -405.6349586     t=   535515.4
Qu     130792 E=     -385.1637394829 steps=  628 RMS= 0.91077E-03 Markov E=    -405.6349586     t=   535517.9
Qu     130793 E=     -384.0310053171 steps=  746 RMS= 0.92405E-03 Markov E=    -405.6349586     t=   535521.0
Qu     130794 E=     -405.6349443625 steps=  338 RMS= 0.96021E-03 Markov E=    -405.6349586     t=   535521.9
Qu     130795 E=     -399.2466535597 steps=  583 RMS= 0.82493E-03 Markov E=    -405.6349444     t=   535524.1
Qu     130796 E=     -390.5522985783 steps=  519 RMS= 0.98652E-03 Markov E=    -405.6349444     t=   535525.9
Qu     130797 E=     -395.1180199776 steps=  526 RMS= 0.92968E-03 Markov E=    -405.6349444     t=   535527.8
Qu     130798 E=     -393.6260544377 steps=  502 RMS= 0.98411E-03 Markov E=    -405.6349444     t=   535529.5
Qu     130799 E=     -403.5619603006 steps=  451 RMS= 0.98919E-03 Markov E=    -405.6349444     t=   535530.9
Qu     130800 E=     -383.2946007284 steps=  654 RMS= 0.97627E-03 Markov E=    -403.5619603     t=   535533.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     130801 E=     -376.0225738313 steps=  771 RMS= 0.88081E-03 Markov E=    -403.5619603     t=   535536.6
Qu     130802 E=     -395.7538241428 steps=  492 RMS= 0.89494E-03 Markov E=    -403.5619603     t=   535538.2
Qu     130803 E=     -397.6762957145 steps=  539 RMS= 0.76496E-03 Markov E=    -403.5619603     t=   535540.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130804  did not converge
Qu     130804 E=   430561.2789190675 steps= 9366 RMS= 0.14942E-02 Markov E=    -403.5619603     t=   535592.0
Qu     130805 E=     -385.7548523868 steps=  701 RMS= 0.75643E-03 Markov E=    -403.5619603     t=   535594.8
Qu     130806 E=     -385.2589267365 steps=  846 RMS= 0.47238E-03 Markov E=    -403.5619603     t=   535598.4
Qu     130807 E=     -395.9480200933 steps=  431 RMS= 0.89556E-03 Markov E=    -403.5619603     t=   535599.8
Qu     130808 E=     -392.9388141075 steps=  491 RMS= 0.90470E-03 Markov E=    -403.5619603     t=   535601.4
Qu     130809 E=     -403.5600739921 steps=  439 RMS= 0.90227E-03 Markov E=    -403.5619603     t=   535602.8
Qu     130810 E=     -387.9005916340 steps=  874 RMS= 0.54622E-03 Markov E=    -403.5600740     t=   535606.4
Qu     130811 E=     -397.0251469582 steps=  525 RMS= 0.95148E-03 Markov E=    -403.5600740     t=   535608.2
Qu     130812 E=     -400.5818742122 steps=  659 RMS= 0.88504E-03 Markov E=    -403.5600740     t=   535610.8
Qu     130813 E=     -394.8601493652 steps=  472 RMS= 0.91077E-03 Markov E=    -403.5600740     t=   535612.4
Qu     130814 E=     -388.2726153762 steps=  736 RMS= 0.87469E-03 Markov E=    -403.5600740     t=   535615.3
Qu     130815 E=     -385.7364302933 steps=  556 RMS= 0.87015E-03 Markov E=    -403.5600740     t=   535617.3
Qu     130816 E=     -385.1509241907 steps=  621 RMS= 0.80763E-03 Markov E=    -403.5600740     t=   535619.7
Qu     130817 E=     -387.7026246815 steps=  491 RMS= 0.97373E-03 Markov E=    -403.5600740     t=   535621.3
Qu     130818 E=     -403.5600714331 steps=  695 RMS= 0.97297E-03 Markov E=    -403.5600740     t=   535624.1
Qu     130819 E=     -397.3837109921 steps=  798 RMS= 0.73562E-03 Markov E=    -403.5600714     t=   535627.5
Qu     130820 E=   147558.0352051630 steps= 3616 RMS= 0.91599E-03 Markov E=    -403.5600714     t=   535646.9
Qu     130821 E=     -386.7272408526 steps=  680 RMS= 0.84777E-03 Markov E=    -403.5600714     t=   535649.6
Qu     130822 E=     -392.4552804197 steps=  684 RMS= 0.87864E-03 Markov E=    -403.5600714     t=   535652.2
Qu     130823 E=     -393.3575579041 steps=  721 RMS= 0.99398E-03 Markov E=    -403.5600714     t=   535655.0
Qu     130824 E=     -394.2382762170 steps=  428 RMS= 0.97625E-03 Markov E=    -403.5600714     t=   535656.3
Qu     130825 E=     -391.1219196572 steps=  435 RMS= 0.95136E-03 Markov E=    -403.5600714     t=   535657.7
Qu     130826 E=     -383.9094763682 steps=  913 RMS= 0.99148E-03 Markov E=    -403.5600714     t=   535661.5
Qu     130827 E=     -401.8406610702 steps=  687 RMS= 0.76038E-03 Markov E=    -403.5600714     t=   535664.2
Qu     130828 E=     -388.1435858079 steps=  712 RMS= 0.83170E-03 Markov E=    -403.5600714     t=   535667.1
Qu     130829 E=     -400.8412264301 steps=  462 RMS= 0.89428E-03 Markov E=    -403.5600714     t=   535668.6
Qu     130830 E=     -397.3834849631 steps=  692 RMS= 0.99097E-03 Markov E=    -403.5600714     t=   535671.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130831  did not converge
Qu     130831 E=   418898.2713839473 steps= 4703 RMS= 0.93461E-02 Markov E=    -403.5600714     t=   535696.8
Qu     130832 E=     -400.9535875314 steps=  483 RMS= 0.87843E-03 Markov E=    -403.5600714     t=   535698.4
Qu     130833 E=     -400.9535907812 steps=  427 RMS= 0.81203E-03 Markov E=    -400.9535875     t=   535699.7
Qu     130834 E=     -400.9535617451 steps=  455 RMS= 0.85546E-03 Markov E=    -400.9535908     t=   535701.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130835  did not converge
Qu     130835 E=     -380.3828335614 steps=  994 RMS= 0.26579E-02 Markov E=    -400.9535617     t=   535705.7
Qu     130836 E=     -382.4883067920 steps=  828 RMS= 0.65694E-03 Markov E=    -400.9535617     t=   535709.1
Qu     130837 E=     -391.5268101530 steps=  547 RMS= 0.98416E-03 Markov E=    -400.9535617     t=   535711.0
Qu     130838 E=     -399.2385473246 steps=  495 RMS= 0.94432E-03 Markov E=    -400.9535617     t=   535712.7
Qu     130839 E=     -399.3696563391 steps=  559 RMS= 0.66775E-03 Markov E=    -400.9535617     t=   535714.7
Qu     130840 E=     -395.0243804480 steps=  620 RMS= 0.84302E-03 Markov E=    -399.3696563     t=   535717.1
Qu     130841 E=     -387.3440868303 steps=  493 RMS= 0.83715E-03 Markov E=    -395.0243804     t=   535718.7
Qu     130842 E=     -387.8384630056 steps=  694 RMS= 0.97461E-03 Markov E=    -395.0243804     t=   535721.4
Qu     130843 E=     -395.0243793304 steps=  535 RMS= 0.96728E-03 Markov E=    -395.0243804     t=   535723.3
Qu     130844 E=     -395.0243326171 steps=  416 RMS= 0.76360E-03 Markov E=    -395.0243793     t=   535724.6
Qu     130845 E=     -399.3695394861 steps=  726 RMS= 0.77217E-03 Markov E=    -395.0243326     t=   535727.6
Qu     130846 E=     -387.2280346484 steps=  832 RMS= 0.91418E-03 Markov E=    -399.3695395     t=   535731.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130847  did not converge
Qu     130847 E=  1621356.5572890660 steps= 8195 RMS= 0.20406E-01 Markov E=    -399.3695395     t=   535777.3
Qu     130848 E=     -399.3696225182 steps=  416 RMS= 0.92920E-03 Markov E=    -399.3695395     t=   535778.6
Qu     130849 E=     -382.1906772124 steps=  815 RMS= 0.97080E-03 Markov E=    -399.3696225     t=   535782.1
Qu     130850 E=     -389.2427848230 steps=  431 RMS= 0.87713E-03 Markov E=    -399.3696225     t=   535783.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     130851 E=     -399.3695311659 steps=  574 RMS= 0.90793E-03 Markov E=    -399.3696225     t=   535785.6
Qu     130852 E=     -399.3696428888 steps=  475 RMS= 0.95534E-03 Markov E=    -399.3695312     t=   535787.2
Qu     130853 E=     3315.1004413813 steps=  677 RMS= 0.91504E-03 Markov E=    -399.3696429     t=   535790.0
Qu     130854 E=     -389.1867804851 steps=  757 RMS= 0.64386E-03 Markov E=    -399.3696429     t=   535793.1
Qu     130855 E=     -398.5469469392 steps=  410 RMS= 0.92526E-03 Markov E=    -399.3696429     t=   535794.4
Qu     130856 E=     3352.5579750455 steps=  896 RMS= 0.88664E-03 Markov E=    -399.3696429     t=   535798.2
Qu     130857 E=     -399.3696447362 steps=  633 RMS= 0.85973E-03 Markov E=    -399.3696429     t=   535800.6
Qu     130858 E=     -367.5654768990 steps=  715 RMS= 0.91155E-03 Markov E=    -399.3696447     t=   535803.4
Qu     130859 E=     -381.6542956729 steps=  728 RMS= 0.66567E-03 Markov E=    -399.3696447     t=   535806.2
Qu     130860 E=     -395.7850054645 steps=  652 RMS= 0.76836E-03 Markov E=    -399.3696447     t=   535808.8
Qu     130861 E=     -399.3696958795 steps=  571 RMS= 0.93485E-03 Markov E=    -399.3696447     t=   535810.9
Qu     130862 E=     -385.6949451317 steps=  473 RMS= 0.98954E-03 Markov E=    -399.3696959     t=   535812.4
Qu     130863 E=     -395.3025670451 steps=  750 RMS= 0.95386E-03 Markov E=    -399.3696959     t=   535815.5
Qu     130864 E=     -396.6545603371 steps=  471 RMS= 0.88299E-03 Markov E=    -395.3025670     t=   535817.1
Qu     130865 E=     -376.2715933405 steps=  713 RMS= 0.69232E-03 Markov E=    -396.6545603     t=   535820.0
Qu     130866 E=     -394.9654407944 steps=  680 RMS= 0.74151E-03 Markov E=    -396.6545603     t=   535822.7
Qu     130867 E=     -396.5300022134 steps=  413 RMS= 0.64502E-03 Markov E=    -394.9654408     t=   535824.0
Qu     130868 E=     -383.6578777685 steps= 1234 RMS= 0.81785E-03 Markov E=    -396.5300022     t=   535829.6
Qu     130869 E=     -396.4442603116 steps=  442 RMS= 0.78956E-03 Markov E=    -396.5300022     t=   535831.0
Qu     130870 E=     -384.9871139266 steps=  551 RMS= 0.97609E-03 Markov E=    -396.4442603     t=   535833.0
Qu     130871 E=     -394.7736165201 steps=  481 RMS= 0.95808E-03 Markov E=    -396.4442603     t=   535834.6
Qu     130872 E=     -385.9424549535 steps=  578 RMS= 0.69017E-03 Markov E=    -394.7736165     t=   535836.7
Qu     130873 E=     -390.6038737252 steps=  761 RMS= 0.73456E-03 Markov E=    -394.7736165     t=   535839.7
Qu     130874 E=     -363.3379983271 steps=  688 RMS= 0.70676E-03 Markov E=    -394.7736165     t=   535842.4
Qu     130875 E=     -394.8356450898 steps=  418 RMS= 0.91875E-03 Markov E=    -394.7736165     t=   535843.7
Qu     130876 E=     -389.5222543885 steps=  760 RMS= 0.66090E-03 Markov E=    -394.8356451     t=   535846.8
Qu     130877 E=     -395.6568260414 steps=  395 RMS= 0.97879E-03 Markov E=    -394.8356451     t=   535847.9
Qu     130878 E=     -397.7762253628 steps=  438 RMS= 0.99715E-03 Markov E=    -395.6568260     t=   535849.3
Qu     130879 E=     -399.3696535050 steps=  812 RMS= 0.61108E-03 Markov E=    -397.7762254     t=   535852.8
Qu     130880 E=     -399.3695437894 steps=  391 RMS= 0.91978E-03 Markov E=    -399.3696535     t=   535854.0
Qu     130881 E=     -399.3696525200 steps=  465 RMS= 0.91925E-03 Markov E=    -399.3695438     t=   535855.5
Qu     130882 E=     -398.5469510815 steps=  632 RMS= 0.82279E-03 Markov E=    -399.3696525     t=   535857.9
Qu     130883 E=     -399.3696474792 steps=  510 RMS= 0.86900E-03 Markov E=    -399.3696525     t=   535859.7
Qu     130884 E=     -399.3697563506 steps=  961 RMS= 0.82630E-03 Markov E=    -399.3696475     t=   535864.0
Qu     130885 E=     -398.5469362408 steps=  503 RMS= 0.97668E-03 Markov E=    -399.3697564     t=   535865.7
Qu     130886 E=     -398.5469462827 steps=  438 RMS= 0.91992E-03 Markov E=    -398.5469362     t=   535867.1
Qu     130887 E=     -398.5469407705 steps=  436 RMS= 0.89440E-03 Markov E=    -398.5469463     t=   535868.4
Qu     130888 E=     -395.7850079825 steps=  523 RMS= 0.89599E-03 Markov E=    -398.5469408     t=   535870.3
Qu     130889 E=     -398.5469421240 steps=  381 RMS= 0.60817E-03 Markov E=    -398.5469408     t=   535871.5
Qu     130890 E=     -386.2828800814 steps=  559 RMS= 0.75056E-03 Markov E=    -398.5469421     t=   535873.5
Qu     130891 E=     -386.8203679651 steps=  930 RMS= 0.80640E-03 Markov E=    -398.5469421     t=   535877.6
Qu     130892 E=     -394.0994419023 steps=  472 RMS= 0.82003E-03 Markov E=    -398.5469421     t=   535879.2
Qu     130893 E=     -387.9681351217 steps=  604 RMS= 0.68597E-03 Markov E=    -398.5469421     t=   535881.5
Qu     130894 E=     -386.0521750113 steps=  592 RMS= 0.88621E-03 Markov E=    -398.5469421     t=   535883.7
Qu     130895 E=     -398.5469554255 steps=  769 RMS= 0.47184E-03 Markov E=    -398.5469421     t=   535887.0
Qu     130896 E=     -387.5949002485 steps=  607 RMS= 0.92108E-03 Markov E=    -398.5469554     t=   535889.3
Qu     130897 E=     -391.7579572920 steps=  898 RMS= 0.94177E-03 Markov E=    -398.5469554     t=   535893.2
Qu     130898 E=     -398.5469484832 steps=  615 RMS= 0.73237E-03 Markov E=    -398.5469554     t=   535895.6
Qu     130899 E=     -398.5469463054 steps=  471 RMS= 0.94401E-03 Markov E=    -398.5469485     t=   535897.1
Qu     130900 E=     -386.2827395275 steps=  618 RMS= 0.74119E-03 Markov E=    -398.5469463     t=   535899.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130901  did not converge
Qu     130901 E=   414059.8822112928 steps= 7803 RMS= 0.60025E-02 Markov E=    -398.5469463     t=   535943.7
Qu     130902 E=     -395.9288615325 steps=  487 RMS= 0.86696E-03 Markov E=    -398.5469463     t=   535945.4
Qu     130903 E=     -399.3696598939 steps=  508 RMS= 0.60448E-03 Markov E=    -398.5469463     t=   535947.2
Qu     130904 E=     -399.3696603136 steps=  520 RMS= 0.80017E-03 Markov E=    -399.3696599     t=   535949.0
Qu     130905 E=     -398.5469604771 steps=  430 RMS= 0.94132E-03 Markov E=    -399.3696603     t=   535950.4
Qu     130906 E=     -396.2256670158 steps=  507 RMS= 0.86975E-03 Markov E=    -398.5469605     t=   535952.2
Qu     130907 E=     -396.2257070217 steps=  634 RMS= 0.74993E-03 Markov E=    -398.5469605     t=   535954.8
Qu     130908 E=     -390.3701668081 steps=  537 RMS= 0.88807E-03 Markov E=    -398.5469605     t=   535956.7
Qu     130909 E=     -398.5469315488 steps=  447 RMS= 0.93775E-03 Markov E=    -398.5469605     t=   535958.1
Qu     130910 E=     -399.3695972976 steps=  358 RMS= 0.97345E-03 Markov E=    -398.5469315     t=   535959.2
Qu     130911 E=     -398.5211262062 steps=  725 RMS= 0.88135E-03 Markov E=    -399.3695973     t=   535962.1
Qu     130912 E=     -394.6092022339 steps=  466 RMS= 0.90865E-03 Markov E=    -398.5211262     t=   535963.7
Qu     130913 E=     -385.7265936281 steps=  486 RMS= 0.77913E-03 Markov E=    -398.5211262     t=   535965.2
Qu     130914 E=     -402.8094492636 steps=  483 RMS= 0.95900E-03 Markov E=    -398.5211262     t=   535966.9
Qu     130915 E=     -402.8094483470 steps=  481 RMS= 0.99462E-03 Markov E=    -402.8094493     t=   535968.5
Qu     130916 E=     -399.3696606181 steps=  968 RMS= 0.86667E-03 Markov E=    -402.8094483     t=   535972.9
Qu     130917 E=     -398.9573726319 steps=  413 RMS= 0.94455E-03 Markov E=    -402.8094483     t=   535974.1
Qu     130918 E=     -402.8094531544 steps=  405 RMS= 0.80849E-03 Markov E=    -402.8094483     t=   535975.4
Qu     130919 E=     -399.3696219173 steps=  600 RMS= 0.99728E-03 Markov E=    -402.8094532     t=   535977.7
WARNING - Quench  130920  did not converge
Qu     130920 E=  1621347.8191181190 steps=10000 RMS=  1.2794     Markov E=    -402.8094532     t=   536034.0
Qu     130921 E=     -399.6040161183 steps=  399 RMS= 0.81313E-03 Markov E=    -402.8094532     t=   536035.2
Qu     130922 E=     -403.5600543766 steps=  452 RMS= 0.94134E-03 Markov E=    -402.8094532     t=   536036.6
Qu     130923 E=     -397.6762705861 steps=  465 RMS= 0.97696E-03 Markov E=    -403.5600544     t=   536038.2
Qu     130924 E=     -400.8412563678 steps=  448 RMS= 0.80639E-03 Markov E=    -403.5600544     t=   536039.6
Qu     130925 E=     -372.5261300658 steps=  822 RMS= 0.99978E-03 Markov E=    -403.5600544     t=   536043.0
Qu     130926 E=     -388.4138206355 steps=  607 RMS= 0.95392E-03 Markov E=    -403.5600544     t=   536045.2
Qu     130927 E=     -384.1099160099 steps=  712 RMS= 0.96251E-03 Markov E=    -403.5600544     t=   536048.0
Qu     130928 E=     -386.2825374118 steps=  829 RMS= 0.91875E-03 Markov E=    -403.5600544     t=   536051.4
Qu     130929 E=     -397.3837078559 steps=  468 RMS= 0.91521E-03 Markov E=    -403.5600544     t=   536053.0
Qu     130930 E=     -383.3690933625 steps=  686 RMS= 0.74467E-03 Markov E=    -403.5600544     t=   536055.6
Qu     130931 E=     -368.1794690336 steps=  877 RMS= 0.84896E-03 Markov E=    -403.5600544     t=   536059.3
Qu     130932 E=     -386.4757213033 steps=  856 RMS= 0.88630E-03 Markov E=    -403.5600544     t=   536062.9
Qu     130933 E=     -392.7376843060 steps=  568 RMS= 0.94138E-03 Markov E=    -403.5600544     t=   536064.9
Qu     130934 E=     -399.6039873853 steps=  432 RMS= 0.92644E-03 Markov E=    -403.5600544     t=   536066.2
Qu     130935 E=     -388.4137785555 steps=  573 RMS= 0.97990E-03 Markov E=    -403.5600544     t=   536068.3
Qu     130936 E=     -379.4487846364 steps=  761 RMS= 0.95476E-03 Markov E=    -403.5600544     t=   536071.3
Qu     130937 E=     -386.3020112790 steps=  634 RMS= 0.88152E-03 Markov E=    -403.5600544     t=   536073.7
Qu     130938 E=     -400.8411934187 steps=  436 RMS= 0.94288E-03 Markov E=    -403.5600544     t=   536075.1
Qu     130939 E=     -399.3696363671 steps=  819 RMS= 0.61904E-03 Markov E=    -403.5600544     t=   536078.6
Qu     130940 E=     -386.1707371513 steps= 1067 RMS= 0.74675E-03 Markov E=    -403.5600544     t=   536083.5
Qu     130941 E=     -403.5599959175 steps=  345 RMS= 0.91938E-03 Markov E=    -403.5600544     t=   536084.4
Qu     130942 E=     -389.5348900635 steps=  731 RMS= 0.91129E-03 Markov E=    -403.5599959     t=   536087.3
Qu     130943 E=     -403.5600671486 steps=  535 RMS= 0.96386E-03 Markov E=    -403.5599959     t=   536089.3
Qu     130944 E=     -397.6762091119 steps=  567 RMS= 0.88565E-03 Markov E=    -403.5600671     t=   536091.4
Qu     130945 E=     -384.7023775231 steps=  889 RMS= 0.97029E-03 Markov E=    -403.5600671     t=   536095.0
Qu     130946 E=     -392.7377108953 steps=  650 RMS= 0.67039E-03 Markov E=    -403.5600671     t=   536097.5
Qu     130947 E=     -403.5600620382 steps=  392 RMS= 0.76359E-03 Markov E=    -403.5600671     t=   536098.6
Qu     130948 E=     -399.6040081649 steps=  384 RMS= 0.93643E-03 Markov E=    -403.5600620     t=   536099.8
Qu     130949 E=     -388.4138077116 steps=  657 RMS= 0.71777E-03 Markov E=    -403.5600620     t=   536102.2
Qu     130950 E=     -379.1371781121 steps=  971 RMS= 0.85059E-03 Markov E=    -403.5600620     t=   536106.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     130951 E=     -397.6762710927 steps=  417 RMS= 0.94457E-03 Markov E=    -403.5600620     t=   536107.7
Qu     130952 E=     -394.5218515880 steps=  758 RMS= 0.69468E-03 Markov E=    -403.5600620     t=   536110.8
Qu     130953 E=     -397.6418042917 steps=  390 RMS= 0.68151E-03 Markov E=    -403.5600620     t=   536112.0
Qu     130954 E=     -400.8411216232 steps=  418 RMS= 0.97428E-03 Markov E=    -403.5600620     t=   536113.3
Qu     130955 E=     -400.8412352587 steps=  404 RMS= 0.91476E-03 Markov E=    -400.8411216     t=   536114.5
Qu     130956 E=     -403.5600591225 steps=  640 RMS= 0.74696E-03 Markov E=    -400.8412353     t=   536117.1
Qu     130957 E=     -399.3696559247 steps=  554 RMS= 0.92839E-03 Markov E=    -403.5600591     t=   536119.1
Qu     130958 E=     -390.0645574761 steps=  663 RMS= 0.84899E-03 Markov E=    -403.5600591     t=   536121.7
Qu     130959 E=     -393.6260912568 steps=  606 RMS= 0.96395E-03 Markov E=    -403.5600591     t=   536124.0
Qu     130960 E=     -394.4702784407 steps=  726 RMS= 0.77002E-03 Markov E=    -403.5600591     t=   536126.9
Qu     130961 E=     -403.5600408945 steps=  427 RMS= 0.98213E-03 Markov E=    -403.5600591     t=   536128.3
Qu     130962 E=     -403.5600685628 steps=  406 RMS= 0.85826E-03 Markov E=    -403.5600409     t=   536129.5
Qu     130963 E=     -397.6762959974 steps=  483 RMS= 0.80867E-03 Markov E=    -403.5600686     t=   536131.1
Qu     130964 E=     -383.3529881024 steps=  844 RMS= 0.74499E-03 Markov E=    -397.6762960     t=   536134.7
Qu     130965 E=     -392.4313735217 steps=  705 RMS= 0.80429E-03 Markov E=    -397.6762960     t=   536137.6
Qu     130966 E=     -387.9951636488 steps=  511 RMS= 0.80069E-03 Markov E=    -397.6762960     t=   536139.4
Qu     130967 E=     -394.9951486896 steps=  585 RMS= 0.93012E-03 Markov E=    -397.6762960     t=   536141.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  130968  did not converge
Qu     130968 E=     -382.6441222503 steps=  984 RMS= 0.15346E-01 Markov E=    -394.9951487     t=   536146.0
Qu     130969 E=     -377.8203561781 steps=  682 RMS= 0.74547E-03 Markov E=    -394.9951487     t=   536148.7
Qu     130970 E=     -396.8023828697 steps=  458 RMS= 0.94942E-03 Markov E=    -394.9951487     t=   536150.2
Qu     130971 E=     -394.8987719845 steps=  797 RMS= 0.85023E-03 Markov E=    -396.8023829     t=   536153.5
Qu     130972 E=   415857.8781315213 steps= 9618 RMS= 0.78926E-03 Markov E=    -394.8987720     t=   536207.0
Qu     130973 E=     -389.1130667456 steps=  637 RMS= 0.89200E-03 Markov E=    -394.8987720     t=   536209.5
Qu     130974 E=     -394.8861724268 steps=  514 RMS= 0.87818E-03 Markov E=    -394.8987720     t=   536211.2
Qu     130975 E=     -394.8887021207 steps=  614 RMS= 0.87509E-03 Markov E=    -394.8861724     t=   536213.6
Qu     130976 E=     -390.5608301013 steps=  494 RMS= 0.89873E-03 Markov E=    -394.8887021     t=   536215.2
Qu     130977 E=     -392.1300219826 steps=  672 RMS= 0.89279E-03 Markov E=    -394.8887021     t=   536217.9
Qu     130978 E=     -394.9240882818 steps=  559 RMS= 0.99913E-03 Markov E=    -394.8887021     t=   536219.8
Qu     130979 E=     -394.8861667064 steps=  498 RMS= 0.89248E-03 Markov E=    -394.9240883     t=   536221.5
Qu     130980 E=     -397.9696897038 steps=  980 RMS= 0.90814E-03 Markov E=    -394.8861667     t=   536225.8
Qu     130981 E=     -397.9696201357 steps=  493 RMS= 0.85915E-03 Markov E=    -397.9696897     t=   536227.4
Qu     130982 E=     3274.9479863366 steps=  510 RMS= 0.94667E-03 Markov E=    -397.9696201     t=   536229.1
Qu     130983 E=     -397.9690820515 steps=  721 RMS= 0.72139E-03 Markov E=    -397.9696201     t=   536231.9
Qu     130984 E=     -397.9696514941 steps=  485 RMS= 0.76840E-03 Markov E=    -397.9690821     t=   536233.4
Qu     130985 E=     -397.9695600567 steps=  320 RMS= 0.98962E-03 Markov E=    -397.9696515     t=   536234.3
Qu     130986 E=     -397.6667015408 steps=  515 RMS= 0.95945E-03 Markov E=    -397.9695601     t=   536236.0
Qu     130987 E=     -397.9696413243 steps=  545 RMS= 0.84568E-03 Markov E=    -397.6667015     t=   536237.9
Qu     130988 E=     -397.6679117452 steps=  590 RMS= 0.86769E-03 Markov E=    -397.9696413     t=   536240.0
Qu     130989 E=     -397.6679026301 steps=  592 RMS= 0.96583E-03 Markov E=    -397.6679117     t=   536242.2
Qu     130990 E=     -397.9696682835 steps=  516 RMS= 0.84640E-03 Markov E=    -397.6679026     t=   536243.9
Qu     130991 E=     -383.8155078578 steps=  647 RMS= 0.98637E-03 Markov E=    -397.9696683     t=   536246.3
Qu     130992 E=     -389.0238977567 steps=  592 RMS= 0.98517E-03 Markov E=    -397.9696683     t=   536248.4
Qu     130993 E=     -375.1547739148 steps=  946 RMS= 0.71927E-03 Markov E=    -397.9696683     t=   536252.3
Qu     130994 E=     -397.9696104008 steps=  420 RMS= 0.90513E-03 Markov E=    -397.9696683     t=   536253.6
Qu     130995 E=     -397.6678176803 steps=  592 RMS= 0.75592E-03 Markov E=    -397.9696104     t=   536255.7
Qu     130996 E=     -397.6679009405 steps=  561 RMS= 0.91540E-03 Markov E=    -397.9696104     t=   536257.7
Qu     130997 E=     -397.6679264839 steps=  595 RMS= 0.80725E-03 Markov E=    -397.6679009     t=   536259.9
Qu     130998 E=     -391.6615297212 steps= 1017 RMS= 0.83810E-03 Markov E=    -397.6679265     t=   536264.5
Qu     130999 E=     -381.2847490059 steps=  610 RMS= 0.99458E-03 Markov E=    -397.6679265     t=   536266.7
WARNING - Quench  131000  did not converge
Qu     131000 E=  2468222.6006757220 steps=10000 RMS= 0.33814     Markov E=    -397.6679265     t=   536322.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131001  did not converge
Qu     131001 E=  1046292.5304068210 steps= 9319 RMS= 0.25153E-01 Markov E=    -397.6679265     t=   536374.2
Qu     131002 E=     -396.8924275717 steps=  668 RMS= 0.84339E-03 Markov E=    -397.6679265     t=   536376.6
Qu     131003 E=     -394.3655234099 steps=  486 RMS= 0.90346E-03 Markov E=    -397.6679265     t=   536378.2
Qu     131004 E=     -397.6678777475 steps=  425 RMS= 0.98973E-03 Markov E=    -397.6679265     t=   536379.5
Qu     131005 E=     -383.6512367501 steps=  737 RMS= 0.99147E-03 Markov E=    -397.6678777     t=   536382.2
Qu     131006 E=     -395.8913696448 steps=  647 RMS= 0.92595E-03 Markov E=    -397.6678777     t=   536384.7
Qu     131007 E=     -397.6731826469 steps=  639 RMS= 0.68144E-03 Markov E=    -397.6678777     t=   536387.1
Qu     131008 E=     -397.6679183736 steps=  525 RMS= 0.98485E-03 Markov E=    -397.6731826     t=   536388.8
Qu     131009 E=     -386.8257684780 steps=  644 RMS= 0.71963E-03 Markov E=    -397.6679184     t=   536391.2
Qu     131010 E=     -393.7144797659 steps=  812 RMS= 0.89961E-03 Markov E=    -397.6679184     t=   536394.5
Qu     131011 E=     1665.9594834220 steps=  783 RMS= 0.96487E-03 Markov E=    -397.6679184     t=   536397.8
Qu     131012 E=     -382.2103454425 steps=  622 RMS= 0.98166E-03 Markov E=    -397.6679184     t=   536400.1
Qu     131013 E=     -389.1958027459 steps=  723 RMS= 0.82199E-03 Markov E=    -397.6679184     t=   536403.0
Qu     131014 E=     -396.8883570413 steps=  665 RMS= 0.88100E-03 Markov E=    -397.6679184     t=   536405.6
Qu     131015 E=     -393.3885941008 steps=  678 RMS= 0.86038E-03 Markov E=    -397.6679184     t=   536408.2
Qu     131016 E=     -386.2413762966 steps=  832 RMS= 0.87595E-03 Markov E=    -393.3885941     t=   536411.5
Qu     131017 E=     -388.4544856212 steps=  761 RMS= 0.82517E-03 Markov E=    -393.3885941     t=   536414.5
Qu     131018 E=     -385.3881049606 steps=  802 RMS= 0.75902E-03 Markov E=    -393.3885941     t=   536417.7
Qu     131019 E=     -387.9198216806 steps=  616 RMS= 0.95390E-03 Markov E=    -393.3885941     t=   536420.0
Qu     131020 E=     -389.6461420916 steps=  497 RMS= 0.97380E-03 Markov E=    -393.3885941     t=   536421.6
Qu     131021 E=     -393.3886378820 steps=  584 RMS= 0.74297E-03 Markov E=    -393.3885941     t=   536423.7
Qu     131022 E=     -394.2874542845 steps=  577 RMS= 0.91746E-03 Markov E=    -393.3886379     t=   536425.8
Qu     131023 E=     -380.8291967051 steps=  655 RMS= 0.85047E-03 Markov E=    -394.2874543     t=   536428.3
Qu     131024 E=     -372.8835599652 steps=  938 RMS= 0.72436E-03 Markov E=    -394.2874543     t=   536432.3
Qu     131025 E=     -393.1374657824 steps=  592 RMS= 0.79467E-03 Markov E=    -394.2874543     t=   536434.5
Qu     131026 E=     -393.1372573881 steps=  406 RMS= 0.79776E-03 Markov E=    -393.1374658     t=   536435.7
Qu     131027 E=     -393.1374821601 steps=  621 RMS= 0.80258E-03 Markov E=    -393.1372574     t=   536438.0
Qu     131028 E=     -387.0561959078 steps= 1163 RMS= 0.82241E-03 Markov E=    -393.1374822     t=   536443.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131029  did not converge
Qu     131029 E=     -387.7186917592 steps=  980 RMS= 0.75654E-01 Markov E=    -393.1374822     t=   536447.6
WARNING - Quench  131030  did not converge
Qu     131030 E=  1009145.5188047450 steps=10000 RMS= 0.10198     Markov E=    -393.1374822     t=   536502.8
Qu     131031 E=     -393.1374791560 steps=  499 RMS= 0.73878E-03 Markov E=    -393.1374822     t=   536504.5
Qu     131032 E=     -389.3085737903 steps=  529 RMS= 0.86111E-03 Markov E=    -393.1374792     t=   536506.2
Qu     131033 E=     -389.0066566269 steps=  801 RMS= 0.84973E-03 Markov E=    -393.1374792     t=   536509.5
Qu     131034 E=     -377.2769449469 steps=  661 RMS= 0.80284E-03 Markov E=    -389.0066566     t=   536512.0
WARNING - Quench  131035  did not converge
Qu     131035 E=   402252.7191078732 steps=10000 RMS=  1.2190     Markov E=    -389.0066566     t=   536567.0
Qu     131036 E=     -389.0066545679 steps=  357 RMS= 0.98501E-03 Markov E=    -389.0066566     t=   536568.0
Qu     131037 E=     -388.1709276642 steps=  632 RMS= 0.96013E-03 Markov E=    -389.0066546     t=   536570.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131038  did not converge
Qu     131038 E=     -391.5197307332 steps=  994 RMS= 0.38325E-01 Markov E=    -389.0066546     t=   536574.9
Qu     131039 E=     -391.3643768610 steps=  834 RMS= 0.82006E-03 Markov E=    -391.5197307     t=   536578.4
Qu     131040 E=     -391.0213778628 steps=  761 RMS= 0.83070E-03 Markov E=    -391.3643769     t=   536581.6
Qu     131041 E=     -387.0281675614 steps=  740 RMS= 0.85779E-03 Markov E=    -391.0213779     t=   536584.6
Qu     131042 E=     -391.3643957908 steps=  843 RMS= 0.62813E-03 Markov E=    -391.0213779     t=   536588.2
Qu     131043 E=     -391.0346189853 steps=  847 RMS= 0.88380E-03 Markov E=    -391.3643958     t=   536591.7
Qu     131044 E=     -391.3643362836 steps=  524 RMS= 0.99770E-03 Markov E=    -391.3643958     t=   536593.6
Qu     131045 E=     -387.6227954658 steps=  811 RMS= 0.87801E-03 Markov E=    -391.3643363     t=   536596.9
Qu     131046 E=     -384.9509473626 steps=  672 RMS= 0.91013E-03 Markov E=    -391.3643363     t=   536599.5
Qu     131047 E=     -391.3643376449 steps=  668 RMS= 0.92846E-03 Markov E=    -391.3643363     t=   536602.1
Qu     131048 E=     -378.8418718412 steps=  738 RMS= 0.89269E-03 Markov E=    -391.3643376     t=   536605.0
Qu     131049 E=     -385.7396876793 steps=  671 RMS= 0.91090E-03 Markov E=    -391.3643376     t=   536607.5
Qu     131050 E=     -386.6891529723 steps=  716 RMS= 0.99327E-03 Markov E=    -391.3643376     t=   536610.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131051  did not converge
Qu     131051 E=   388027.7246353372 steps= 9151 RMS= 0.56503E-02 Markov E=    -391.3643376     t=   536661.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131052  did not converge
Qu     131052 E=   969213.3974248455 steps= 9008 RMS= 0.50646E-01 Markov E=    -391.3643376     t=   536710.4
Qu     131053 E=     -391.3643535725 steps=  476 RMS= 0.97659E-03 Markov E=    -391.3643376     t=   536711.9
Qu     131054 E=     -391.3643100539 steps=  826 RMS= 0.93159E-03 Markov E=    -391.3643536     t=   536715.4
WARNING - Quench  131055  did not converge
Qu     131055 E=  1713551.3863516500 steps=10000 RMS=  1.3943     Markov E=    -391.3643101     t=   536770.8
Qu     131056 E=     -391.4905709498 steps=  639 RMS= 0.93653E-03 Markov E=    -391.3643101     t=   536773.2
Qu     131057 E=     -384.1818369758 steps=  620 RMS= 0.98997E-03 Markov E=    -391.4905709     t=   536775.5
Qu     131058 E=     -396.1970467668 steps=  562 RMS= 0.91089E-03 Markov E=    -391.4905709     t=   536777.5
Qu     131059 E=     -392.7497423000 steps=  561 RMS= 0.99445E-03 Markov E=    -396.1970468     t=   536779.5
Qu     131060 E=     -396.1970862104 steps=  551 RMS= 0.60505E-03 Markov E=    -396.1970468     t=   536781.4
Qu     131061 E=     -392.2547983805 steps=  689 RMS= 0.91196E-03 Markov E=    -396.1970862     t=   536784.1
Qu     131062 E=     -390.7794858625 steps=  453 RMS= 0.97470E-03 Markov E=    -396.1970862     t=   536785.6
Qu     131063 E=     -391.9023200073 steps=  454 RMS= 0.67828E-03 Markov E=    -396.1970862     t=   536787.0
Qu     131064 E=     -396.1970841473 steps=  667 RMS= 0.76273E-03 Markov E=    -396.1970862     t=   536789.6
Qu     131065 E=     -396.1970833624 steps=  681 RMS= 0.88234E-03 Markov E=    -396.1970841     t=   536792.3
Qu     131066 E=     -391.7934218497 steps=  636 RMS= 0.90597E-03 Markov E=    -396.1970834     t=   536794.7
Qu     131067 E=     -396.1970514462 steps=  583 RMS= 0.89126E-03 Markov E=    -396.1970834     t=   536796.8
Qu     131068 E=     -396.1970848403 steps=  500 RMS= 0.80232E-03 Markov E=    -396.1970514     t=   536798.5
Qu     131069 E=     -393.6767042800 steps=  673 RMS= 0.98126E-03 Markov E=    -396.1970848     t=   536801.0
Qu     131070 E=     -391.7934249024 steps=  773 RMS= 0.83734E-03 Markov E=    -396.1970848     t=   536804.3
Qu     131071 E=     -396.1970929424 steps=  582 RMS= 0.76138E-03 Markov E=    -396.1970848     t=   536806.5
Qu     131072 E=     -396.1970806160 steps=  585 RMS= 0.74895E-03 Markov E=    -396.1970929     t=   536808.6
Qu     131073 E=     -381.4881279455 steps=  576 RMS= 0.97515E-03 Markov E=    -396.1970806     t=   536810.7
Qu     131074 E=     -387.5354447427 steps=  483 RMS= 0.92897E-03 Markov E=    -396.1970806     t=   536812.3
Qu     131075 E=     -396.1970735739 steps=  778 RMS= 0.86712E-03 Markov E=    -396.1970806     t=   536815.6
Qu     131076 E=     -396.1969944026 steps=  582 RMS= 0.92531E-03 Markov E=    -396.1970736     t=   536817.7
Qu     131077 E=     -380.4037454989 steps=  704 RMS= 0.96567E-03 Markov E=    -396.1969944     t=   536820.5
Qu     131078 E=     -390.2711484997 steps=  648 RMS= 0.97869E-03 Markov E=    -396.1969944     t=   536822.9
Qu     131079 E=     -388.4454984508 steps=  616 RMS= 0.87227E-03 Markov E=    -396.1969944     t=   536825.1
Qu     131080 E=     -392.8449869411 steps=  590 RMS= 0.92044E-03 Markov E=    -396.1969944     t=   536827.2
Qu     131081 E=     -395.8588953303 steps=  393 RMS= 0.91098E-03 Markov E=    -396.1969944     t=   536828.3
Qu     131082 E=     -395.8590722604 steps=  539 RMS= 0.93484E-03 Markov E=    -395.8588953     t=   536830.2
WARNING - Quench  131083  did not converge
Qu     131083 E=   416877.9354240195 steps=10000 RMS= 0.34539     Markov E=    -395.8590723     t=   536884.9
Qu     131084 E=     -396.1969448646 steps=  633 RMS= 0.93272E-03 Markov E=    -395.8590723     t=   536887.4
Qu     131085 E=     -396.1970669133 steps=  528 RMS= 0.96859E-03 Markov E=    -396.1969449     t=   536889.2
Qu     131086 E=     -396.1970683014 steps=  605 RMS= 0.65927E-03 Markov E=    -396.1970669     t=   536891.4
Qu     131087 E=     -396.1969413690 steps=  676 RMS= 0.86673E-03 Markov E=    -396.1970683     t=   536894.0
Qu     131088 E=     -396.1970976513 steps=  600 RMS= 0.84561E-03 Markov E=    -396.1969414     t=   536896.2
Qu     131089 E=     -391.7933263964 steps=  605 RMS= 0.80867E-03 Markov E=    -396.1970977     t=   536898.5
Qu     131090 E=     -396.1968970644 steps=  359 RMS= 0.91876E-03 Markov E=    -396.1970977     t=   536899.5
Qu     131091 E=     -392.3725026727 steps=  469 RMS= 0.97465E-03 Markov E=    -396.1968971     t=   536901.0
Qu     131092 E=     -391.1105353585 steps=  794 RMS= 0.98181E-03 Markov E=    -392.3725027     t=   536904.2
Qu     131093 E=     -382.3680872064 steps=  733 RMS= 0.88641E-03 Markov E=    -392.3725027     t=   536907.1
Qu     131094 E=     -388.2566857007 steps=  759 RMS= 0.91153E-03 Markov E=    -392.3725027     t=   536910.1
Qu     131095 E=     -392.3941929652 steps=  843 RMS= 0.78166E-03 Markov E=    -392.3725027     t=   536913.6
Qu     131096 E=     -390.2595407657 steps=  618 RMS= 0.84307E-03 Markov E=    -392.3941930     t=   536915.9
Qu     131097 E=     -390.2595480866 steps=  520 RMS= 0.59289E-03 Markov E=    -390.2595408     t=   536917.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131098  did not converge
Qu     131098 E=   406048.6363697121 steps= 6255 RMS= 0.28352E-02 Markov E=    -390.2595481     t=   536951.9
Qu     131099 E=     -390.2400621951 steps=  611 RMS= 0.79002E-03 Markov E=    -390.2595481     t=   536954.2
Qu     131100 E=     -389.7095896824 steps=  994 RMS= 0.90454E-03 Markov E=    -390.2400622     t=   536958.4
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     131101 E=     -388.7234887177 steps=  478 RMS= 0.80436E-03 Markov E=    -389.7095897     t=   536960.0
Qu     131102 E=     -393.1543209977 steps=  573 RMS= 0.82755E-03 Markov E=    -389.7095897     t=   536962.1
Qu     131103 E=     -393.1542307685 steps=  478 RMS= 0.80191E-03 Markov E=    -393.1543210     t=   536963.7
Qu     131104 E=     -383.5805931078 steps=  744 RMS= 0.75814E-03 Markov E=    -393.1542308     t=   536966.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131105  did not converge
Qu     131105 E=   391228.9311102297 steps= 8931 RMS= 0.19149E-01 Markov E=    -393.1542308     t=   537016.1
Qu     131106 E=     -393.1528294265 steps=  750 RMS= 0.68724E-03 Markov E=    -393.1542308     t=   537019.1
Qu     131107 E=     -389.8363007027 steps=  687 RMS= 0.95237E-03 Markov E=    -393.1528294     t=   537021.8
Qu     131108 E=     -393.1541501080 steps=  803 RMS= 0.92519E-03 Markov E=    -393.1528294     t=   537025.2
Qu     131109 E=     -393.1549403256 steps=  964 RMS= 0.88474E-03 Markov E=    -393.1541501     t=   537029.5
Qu     131110 E=     -391.3399745753 steps=  683 RMS= 0.94194E-03 Markov E=    -393.1549403     t=   537032.1
Qu     131111 E=     -390.8335119877 steps=  569 RMS= 0.99125E-03 Markov E=    -393.1549403     t=   537034.2
Qu     131112 E=     -393.1923832330 steps=  538 RMS= 0.99230E-03 Markov E=    -393.1549403     t=   537036.1
Qu     131113 E=     -389.3089995836 steps=  706 RMS= 0.86937E-03 Markov E=    -393.1923832     t=   537038.9
Qu     131114 E=     -389.6745877663 steps=  940 RMS= 0.90262E-03 Markov E=    -393.1923832     t=   537043.1
Qu     131115 E=     -385.2947053209 steps=  670 RMS= 0.70539E-03 Markov E=    -393.1923832     t=   537045.7
Qu     131116 E=     -393.1543186201 steps=  646 RMS= 0.99845E-03 Markov E=    -393.1923832     t=   537048.2
Qu     131117 E=     -395.0357689755 steps=  668 RMS= 0.55657E-03 Markov E=    -393.1543186     t=   537050.8
Qu     131118 E=     -395.0358071971 steps=  449 RMS= 0.94604E-03 Markov E=    -395.0357690     t=   537052.2
Qu     131119 E=     -392.4198957209 steps=  734 RMS= 0.92307E-03 Markov E=    -395.0358072     t=   537055.2
Qu     131120 E=     -393.1540919402 steps=  966 RMS= 0.86270E-03 Markov E=    -395.0358072     t=   537059.4
Qu     131121 E=     -393.1542598775 steps=  454 RMS= 0.97158E-03 Markov E=    -393.1540919     t=   537060.9
Qu     131122 E=     -388.7201423972 steps=  583 RMS= 0.88116E-03 Markov E=    -393.1542599     t=   537062.9
Qu     131123 E=     -390.4886623274 steps=  784 RMS= 0.87776E-03 Markov E=    -393.1542599     t=   537066.2
Qu     131124 E=     -393.1925521266 steps=  843 RMS= 0.69653E-03 Markov E=    -393.1542599     t=   537069.8
Qu     131125 E=     -384.5255252072 steps=  615 RMS= 0.81200E-03 Markov E=    -393.1925521     t=   537072.0
Qu     131126 E=     -392.6654471982 steps=  709 RMS= 0.82147E-03 Markov E=    -393.1925521     t=   537074.9
Qu     131127 E=     -395.0504881076 steps=  697 RMS= 0.73393E-03 Markov E=    -392.6654472     t=   537077.6
Qu     131128 E=     3285.1141875961 steps= 1107 RMS= 0.88712E-03 Markov E=    -395.0504881     t=   537082.7
Qu     131129 E=     -388.4346593686 steps=  860 RMS= 0.78368E-03 Markov E=    -395.0504881     t=   537086.4
Qu     131130 E=     -391.7299064681 steps=  601 RMS= 0.99481E-03 Markov E=    -395.0504881     t=   537088.6
Qu     131131 E=     -378.4454976034 steps=  682 RMS= 0.85778E-03 Markov E=    -395.0504881     t=   537091.2
Qu     131132 E=     -396.3134071957 steps=  480 RMS= 0.94008E-03 Markov E=    -395.0504881     t=   537092.8
Qu     131133 E=     -391.5983722423 steps=  660 RMS= 0.84088E-03 Markov E=    -396.3134072     t=   537095.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131134  did not converge
Qu     131134 E=     2800.6327825330 steps=  995 RMS= 0.14527E-01 Markov E=    -396.3134072     t=   537099.8
WARNING - Quench  131135  did not converge
Qu     131135 E=  1455805.7383167220 steps=10000 RMS= 0.49558     Markov E=    -396.3134072     t=   537153.9
Qu     131136 E=     -396.3137603622 steps=  400 RMS= 0.91354E-03 Markov E=    -396.3134072     t=   537155.1
Qu     131137 E=     -392.8597600279 steps=  912 RMS= 0.84591E-03 Markov E=    -396.3137604     t=   537159.0
Qu     131138 E=     -390.1666021848 steps=  752 RMS= 0.98794E-03 Markov E=    -396.3137604     t=   537162.0
Qu     131139 E=     -398.8886180087 steps=  699 RMS= 0.98290E-03 Markov E=    -396.3137604     t=   537164.8
Qu     131140 E=     -398.8896846352 steps=  825 RMS= 0.97816E-03 Markov E=    -398.8886180     t=   537168.2
Qu     131141 E=     -394.5538247537 steps=  736 RMS= 0.92274E-03 Markov E=    -398.8896846     t=   537171.3
Qu     131142 E=     -395.1225732259 steps=  441 RMS= 0.98054E-03 Markov E=    -398.8896846     t=   537172.6
Qu     131143 E=     -398.8885803002 steps=  735 RMS= 0.70686E-03 Markov E=    -398.8896846     t=   537175.6
Qu     131144 E=     -398.8886654596 steps=  607 RMS= 0.96229E-03 Markov E=    -398.8885803     t=   537177.9
Qu     131145 E=     -387.7202243491 steps=  805 RMS= 0.79493E-03 Markov E=    -398.8886655     t=   537181.2
Qu     131146 E=     -397.5877137072 steps=  804 RMS= 0.84702E-03 Markov E=    -398.8886655     t=   537184.6
Qu     131147 E=     -387.9150091303 steps=  478 RMS= 0.92392E-03 Markov E=    -397.5877137     t=   537186.1
Qu     131148 E=     -389.3753984119 steps=  774 RMS= 0.88244E-03 Markov E=    -397.5877137     t=   537189.3
Qu     131149 E=     -390.7645788748 steps=  736 RMS= 0.91993E-03 Markov E=    -397.5877137     t=   537192.4
Qu     131150 E=     -397.5876088607 steps=  444 RMS= 0.98274E-03 Markov E=    -397.5877137     t=   537193.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     131151 E=     -388.8238566203 steps=  698 RMS= 0.88498E-03 Markov E=    -397.5876089     t=   537196.4
Qu     131152 E=     -397.5878792324 steps=  603 RMS= 0.92132E-03 Markov E=    -397.5876089     t=   537198.7
Qu     131153 E=     -390.6149774727 steps=  973 RMS= 0.77281E-03 Markov E=    -397.5878792     t=   537202.9
Qu     131154 E=     -397.5861023781 steps=  941 RMS= 0.87784E-03 Markov E=    -397.5878792     t=   537207.0
Qu     131155 E=     -397.5876271263 steps=  488 RMS= 0.96040E-03 Markov E=    -397.5861024     t=   537208.6
Qu     131156 E=     3286.6372960592 steps=  777 RMS= 0.83969E-03 Markov E=    -397.5876271     t=   537211.8
Qu     131157 E=     -385.4504801449 steps=  560 RMS= 0.65164E-03 Markov E=    -397.5876271     t=   537213.8
Qu     131158 E=     -388.9802505242 steps=  781 RMS= 0.76084E-03 Markov E=    -397.5876271     t=   537217.1
Qu     131159 E=     -395.7546808692 steps=  706 RMS= 0.88449E-03 Markov E=    -397.5876271     t=   537219.9
Qu     131160 E=     -395.7554644864 steps=  732 RMS= 0.60116E-03 Markov E=    -395.7546809     t=   537222.9
Qu     131161 E=     -396.9369630280 steps=  842 RMS= 0.72960E-03 Markov E=    -395.7554645     t=   537226.5
Qu     131162 E=     -395.2635497907 steps=  769 RMS= 0.86356E-03 Markov E=    -396.9369630     t=   537229.6
Qu     131163 E=     -386.1675625558 steps=  864 RMS= 0.74272E-03 Markov E=    -396.9369630     t=   537233.2
Qu     131164 E=     -390.1920697955 steps=  823 RMS= 0.82367E-03 Markov E=    -396.9369630     t=   537236.5
Qu     131165 E=     -398.7725921589 steps=  716 RMS= 0.79450E-03 Markov E=    -396.9369630     t=   537239.3
Qu     131166 E=     -396.9369957062 steps= 1089 RMS= 0.87098E-03 Markov E=    -398.7725922     t=   537244.1
Qu     131167 E=     -398.8369035389 steps=  975 RMS= 0.94014E-03 Markov E=    -396.9369957     t=   537248.3
Qu     131168 E=     -398.8366163485 steps=  612 RMS= 0.90256E-03 Markov E=    -398.8369035     t=   537250.6
Qu     131169 E=     -400.0758390324 steps=  511 RMS= 0.89226E-03 Markov E=    -398.8366163     t=   537252.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131170  did not converge
Qu     131170 E=  1455801.2227321280 steps= 9651 RMS= 0.95072E-02 Markov E=    -400.0758390     t=   537304.9
Qu     131171 E=     -372.8977382001 steps=  835 RMS= 0.54385E-03 Markov E=    -400.0758390     t=   537308.4
Qu     131172 E=     -400.3227504358 steps=  940 RMS= 0.99306E-03 Markov E=    -400.0758390     t=   537312.4
Qu     131173 E=     2102.0170952897 steps=  932 RMS= 0.94347E-03 Markov E=    -400.3227504     t=   537316.4
Qu     131174 E=     -395.7407348234 steps=  522 RMS= 0.94569E-03 Markov E=    -400.3227504     t=   537318.2
Qu     131175 E=     -396.7457366365 steps=  450 RMS= 0.97343E-03 Markov E=    -400.3227504     t=   537319.6
Qu     131176 E=     -400.0758582191 steps=  624 RMS= 0.91079E-03 Markov E=    -400.3227504     t=   537321.9
Qu     131177 E=     -398.1367735383 steps=  649 RMS= 0.74034E-03 Markov E=    -400.0758582     t=   537324.5
Qu     131178 E=     -398.1367977102 steps=  492 RMS= 0.90720E-03 Markov E=    -398.1367735     t=   537326.1
Qu     131179 E=     2990.6781176460 steps= 1167 RMS= 0.72230E-03 Markov E=    -398.1367977     t=   537331.3
Qu     131180 E=     -398.1385552293 steps=  591 RMS= 0.94216E-03 Markov E=    -398.1367977     t=   537333.5
Qu     131181 E=     -398.1365879920 steps=  492 RMS= 0.96742E-03 Markov E=    -398.1385552     t=   537335.1
Qu     131182 E=     -398.1366422638 steps=  467 RMS= 0.95904E-03 Markov E=    -398.1365880     t=   537336.6
Qu     131183 E=     -393.1567735532 steps=  684 RMS= 0.97000E-03 Markov E=    -398.1366423     t=   537339.3
Qu     131184 E=     -398.1368103135 steps=  510 RMS= 0.87144E-03 Markov E=    -398.1366423     t=   537341.1
Qu     131185 E=     -398.1367957507 steps=  646 RMS= 0.53466E-03 Markov E=    -398.1368103     t=   537343.6
Qu     131186 E=     -393.3555417717 steps=  700 RMS= 0.85443E-03 Markov E=    -398.1367958     t=   537346.4
Qu     131187 E=     -398.1394774649 steps=  742 RMS= 0.98550E-03 Markov E=    -398.1367958     t=   537349.4
Qu     131188 E=     -393.3614679699 steps=  732 RMS= 0.79741E-03 Markov E=    -398.1394775     t=   537352.4
Qu     131189 E=     -398.1361331908 steps=  856 RMS= 0.67786E-03 Markov E=    -398.1394775     t=   537356.0
Qu     131190 E=     -398.1437859349 steps=  795 RMS= 0.88085E-03 Markov E=    -398.1361332     t=   537359.3
WARNING - Quench  131191  did not converge
Qu     131191 E=  1007521.6504809430 steps=10000 RMS= 0.53508     Markov E=    -398.1437859     t=   537415.1
Qu     131192 E=     -391.2882030999 steps=  730 RMS= 0.87262E-03 Markov E=    -398.1437859     t=   537418.0
Qu     131193 E=     -394.0931524382 steps=  992 RMS= 0.88355E-03 Markov E=    -398.1437859     t=   537422.4
Qu     131194 E=     -398.1368085709 steps=  627 RMS= 0.73999E-03 Markov E=    -398.1437859     t=   537424.7
Qu     131195 E=     -400.4219975628 steps=  502 RMS= 0.97845E-03 Markov E=    -398.1368086     t=   537426.4
Qu     131196 E=     -397.7812739126 steps=  504 RMS= 0.89110E-03 Markov E=    -400.4219976     t=   537428.1
Qu     131197 E=     -395.5951351600 steps=  552 RMS= 0.92324E-03 Markov E=    -400.4219976     t=   537430.1
Qu     131198 E=     -400.5433810791 steps=  451 RMS= 0.84156E-03 Markov E=    -400.4219976     t=   537431.6
Qu     131199 E=     -400.5433650956 steps=  334 RMS= 0.77905E-03 Markov E=    -400.5433811     t=   537432.5
Qu     131200 E=     -400.5433877085 steps=  486 RMS= 0.85413E-03 Markov E=    -400.5433651     t=   537434.1
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     131201 E=     -398.7905475105 steps=  676 RMS= 0.84024E-03 Markov E=    -400.5433877     t=   537436.9
Qu     131202 E=     -395.5974100093 steps=  695 RMS= 0.86805E-03 Markov E=    -398.7905475     t=   537439.7
Qu     131203 E=     -389.3631764026 steps=  584 RMS= 0.95152E-03 Markov E=    -398.7905475     t=   537441.8
Qu     131204 E=     -395.5973768233 steps=  503 RMS= 0.90658E-03 Markov E=    -398.7905475     t=   537443.6
Qu     131205 E=     -395.5974590812 steps=  688 RMS= 0.94216E-03 Markov E=    -398.7905475     t=   537446.3
Qu     131206 E=     -395.5974329861 steps=  578 RMS= 0.98780E-03 Markov E=    -398.7905475     t=   537448.5
Qu     131207 E=     -397.4104867746 steps=  589 RMS= 0.98171E-03 Markov E=    -398.7905475     t=   537450.7
Qu     131208 E=     -386.4048859641 steps=  631 RMS= 0.92198E-03 Markov E=    -398.7905475     t=   537453.0
Qu     131209 E=     -396.4412176587 steps=  593 RMS= 0.92221E-03 Markov E=    -398.7905475     t=   537455.2
Qu     131210 E=     3324.7933445609 steps=  896 RMS= 0.72328E-03 Markov E=    -398.7905475     t=   537459.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131211  did not converge
Qu     131211 E=     -387.4719403178 steps=  986 RMS=  849.10     Markov E=    -398.7905475     t=   537463.5
Qu     131212 E=     -377.9334953544 steps=  822 RMS= 0.79496E-03 Markov E=    -398.7905475     t=   537466.8
Qu     131213 E=     -397.4104866459 steps=  526 RMS= 0.99123E-03 Markov E=    -398.7905475     t=   537468.7
Qu     131214 E=     -395.5973821272 steps=  515 RMS= 0.97307E-03 Markov E=    -398.7905475     t=   537470.4
Qu     131215 E=     -397.4104595979 steps=  492 RMS= 0.84371E-03 Markov E=    -398.7905475     t=   537472.1
Qu     131216 E=     3284.2023259570 steps=  765 RMS= 0.96186E-03 Markov E=    -397.4104596     t=   537475.2
Qu     131217 E=     2092.2775880216 steps=  937 RMS= 0.86659E-03 Markov E=    -397.4104596     t=   537479.3
Qu     131218 E=     -397.4104772496 steps=  580 RMS= 0.98042E-03 Markov E=    -397.4104596     t=   537481.4
Qu     131219 E=     -391.7850248124 steps=  850 RMS= 0.81307E-03 Markov E=    -397.4104772     t=   537484.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131220  did not converge
Qu     131220 E=  1069286.8429963930 steps= 8244 RMS= 0.22822E-01 Markov E=    -397.4104772     t=   537530.0
Qu     131221 E=     -384.2114947881 steps=  609 RMS= 0.96824E-03 Markov E=    -397.4104772     t=   537532.1
Qu     131222 E=     -398.8461852242 steps=  654 RMS= 0.83134E-03 Markov E=    -397.4104772     t=   537534.6
Qu     131223 E=     -383.6497067258 steps=  838 RMS= 0.86697E-03 Markov E=    -398.8461852     t=   537538.0
Qu     131224 E=     -396.4266832600 steps=  832 RMS= 0.71791E-03 Markov E=    -398.8461852     t=   537541.4
Qu     131225 E=     -397.4104249136 steps=  407 RMS= 0.85201E-03 Markov E=    -396.4266833     t=   537542.7
Qu     131226 E=     -398.8461069404 steps=  403 RMS= 0.93201E-03 Markov E=    -397.4104249     t=   537543.9
Qu     131227 E=     -377.8270438350 steps=  605 RMS= 0.95215E-03 Markov E=    -398.8461069     t=   537546.1
Qu     131228 E=     -398.8461879707 steps=  591 RMS= 0.83365E-03 Markov E=    -398.8461069     t=   537548.3
Qu     131229 E=     -398.8461837940 steps=  561 RMS= 0.89248E-03 Markov E=    -398.8461880     t=   537550.4
Qu     131230 E=     -383.6293342996 steps=  823 RMS= 0.85007E-03 Markov E=    -398.8461838     t=   537553.8
Qu     131231 E=     -398.8461621299 steps=  463 RMS= 0.99464E-03 Markov E=    -398.8461838     t=   537555.3
Qu     131232 E=     -384.0428810162 steps=  922 RMS= 0.99268E-03 Markov E=    -398.8461621     t=   537559.4
Qu     131233 E=     -382.5578315628 steps= 1191 RMS= 0.82217E-03 Markov E=    -398.8461621     t=   537564.8
Qu     131234 E=     -390.5012474747 steps=  740 RMS= 0.96547E-03 Markov E=    -398.8461621     t=   537567.8
Qu     131235 E=     -392.8922616352 steps=  548 RMS= 0.86226E-03 Markov E=    -398.8461621     t=   537569.8
Qu     131236 E=     -394.1330325754 steps=  763 RMS= 0.84788E-03 Markov E=    -398.8461621     t=   537572.9
Qu     131237 E=     -393.3086181609 steps=  821 RMS= 0.94382E-03 Markov E=    -398.8461621     t=   537576.1
Qu     131238 E=     -398.8469036626 steps=  408 RMS= 0.86653E-03 Markov E=    -398.8461621     t=   537577.3
Qu     131239 E=     -393.9006129744 steps=  872 RMS= 0.56412E-03 Markov E=    -398.8469037     t=   537580.9
WARNING - Quench  131240  did not converge
Qu     131240 E=   700010.9078701173 steps=10000 RMS= 0.15730     Markov E=    -398.8469037     t=   537635.8
Qu     131241 E=     -393.6404255437 steps=  722 RMS= 0.84990E-03 Markov E=    -398.8469037     t=   537638.7
Qu     131242 E=     -388.5111741210 steps=  613 RMS= 0.97645E-03 Markov E=    -398.8469037     t=   537641.1
Qu     131243 E=     -398.8461722683 steps=  592 RMS= 0.86711E-03 Markov E=    -398.8469037     t=   537643.4
Qu     131244 E=     -393.2324600124 steps=  810 RMS= 0.66661E-03 Markov E=    -398.8461723     t=   537646.7
Qu     131245 E=   149985.8130638148 steps= 4716 RMS= 0.54110E-03 Markov E=    -398.8461723     t=   537672.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131246  did not converge
Qu     131246 E=   153563.0913074442 steps= 6050 RMS= 0.10531E-01 Markov E=    -398.8461723     t=   537705.5
Qu     131247 E=     -395.5410341462 steps=  896 RMS= 0.59370E-03 Markov E=    -398.8461723     t=   537709.4
WARNING - Quench  131248  did not converge
Qu     131248 E=  1019162.4501166730 steps=10000 RMS= 0.21557     Markov E=    -398.8461723     t=   537764.8
Qu     131249 E=     -397.4104746323 steps=  627 RMS= 0.71829E-03 Markov E=    -398.8461723     t=   537767.2
Qu     131250 E=     -397.4103975306 steps=  374 RMS= 0.90301E-03 Markov E=    -397.4104746     t=   537768.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     131251 E=     -397.4104910841 steps=  465 RMS= 0.93540E-03 Markov E=    -397.4103975     t=   537769.8
Qu     131252 E=     -397.4104539670 steps=  462 RMS= 0.92067E-03 Markov E=    -397.4104911     t=   537771.3
Qu     131253 E=     -391.4678071068 steps=  937 RMS= 0.72700E-03 Markov E=    -397.4104540     t=   537775.1
Qu     131254 E=     -400.1265005255 steps=  765 RMS= 0.83808E-03 Markov E=    -397.4104540     t=   537778.2
Qu     131255 E=     -398.4260504447 steps=  884 RMS= 0.71734E-03 Markov E=    -400.1265005     t=   537782.1
Qu     131256 E=     -394.7872829451 steps=  475 RMS= 0.99863E-03 Markov E=    -400.1265005     t=   537783.7
Qu     131257 E=     -392.9294629669 steps=  511 RMS= 0.99458E-03 Markov E=    -400.1265005     t=   537785.4
Qu     131258 E=     -389.1681427259 steps=  604 RMS= 0.99549E-03 Markov E=    -400.1265005     t=   537787.7
Qu     131259 E=     -389.4652020603 steps=  572 RMS= 0.80078E-03 Markov E=    -400.1265005     t=   537789.9
Qu     131260 E=     -391.5651145180 steps=  657 RMS= 0.80441E-03 Markov E=    -400.1265005     t=   537792.4
Qu     131261 E=     -400.0760648696 steps=  394 RMS= 0.78044E-03 Markov E=    -400.1265005     t=   537793.6
Qu     131262 E=     -400.0760500056 steps=  491 RMS= 0.92556E-03 Markov E=    -400.0760649     t=   537795.3
Qu     131263 E=     -396.8705847549 steps=  751 RMS= 0.84933E-03 Markov E=    -400.0760500     t=   537798.3
Qu     131264 E=     -397.5963995296 steps=  479 RMS= 0.96433E-03 Markov E=    -400.0760500     t=   537799.9
Qu     131265 E=     -394.3715093909 steps=  479 RMS= 0.88807E-03 Markov E=    -400.0760500     t=   537801.5
Qu     131266 E=     -387.6556992308 steps=  647 RMS= 0.85256E-03 Markov E=    -400.0760500     t=   537804.0
Qu     131267 E=     -387.1307983769 steps=  860 RMS= 0.95994E-03 Markov E=    -400.0760500     t=   537807.5
Qu     131268 E=     -394.7929603095 steps=  467 RMS= 0.71092E-03 Markov E=    -400.0760500     t=   537809.0
Qu     131269 E=     -400.0760732270 steps=  463 RMS= 0.78856E-03 Markov E=    -400.0760500     t=   537810.6
Qu     131270 E=     -394.3715049336 steps=  441 RMS= 0.90719E-03 Markov E=    -400.0760732     t=   537812.0
Qu     131271 E=     -397.3514603794 steps=  525 RMS= 0.99442E-03 Markov E=    -400.0760732     t=   537813.8
Qu     131272 E=     -398.1739469962 steps=  872 RMS= 0.89520E-03 Markov E=    -400.0760732     t=   537817.5
Qu     131273 E=     -400.0760786778 steps=  629 RMS= 0.85368E-03 Markov E=    -400.0760732     t=   537819.9
Qu     131274 E=     -390.1425799482 steps=  595 RMS= 0.90501E-03 Markov E=    -400.0760787     t=   537822.1
Qu     131275 E=     -387.3177559326 steps=  955 RMS= 0.71064E-03 Markov E=    -400.0760787     t=   537826.0
Qu     131276 E=     -378.2579475576 steps=  816 RMS= 0.92473E-03 Markov E=    -400.0760787     t=   537829.0
Qu     131277 E=     -394.3519289774 steps=  982 RMS= 0.98778E-03 Markov E=    -400.0760787     t=   537833.3
Qu     131278 E=     -394.3715205462 steps=  604 RMS= 0.92513E-03 Markov E=    -400.0760787     t=   537835.6
Qu     131279 E=     -392.1530720794 steps=  366 RMS= 0.95965E-03 Markov E=    -400.0760787     t=   537836.6
Qu     131280 E=     -385.3597546236 steps=  803 RMS= 0.52796E-03 Markov E=    -400.0760787     t=   537839.9
Qu     131281 E=     -400.0760705116 steps=  763 RMS= 0.76430E-03 Markov E=    -400.0760787     t=   537843.0
Qu     131282 E=     -396.1633114148 steps=  416 RMS= 0.88319E-03 Markov E=    -400.0760705     t=   537844.3
Qu     131283 E=     -400.0760768660 steps=  465 RMS= 0.94835E-03 Markov E=    -400.0760705     t=   537845.8
Qu     131284 E=     -390.3487412088 steps=  617 RMS= 0.98520E-03 Markov E=    -400.0760769     t=   537848.2
Qu     131285 E=     -400.0760718780 steps=  497 RMS= 0.96326E-03 Markov E=    -400.0760769     t=   537849.8
Qu     131286 E=     -388.6262064859 steps=  906 RMS= 0.83476E-03 Markov E=    -400.0760719     t=   537853.7
Qu     131287 E=     -389.1502529701 steps=  554 RMS= 0.98512E-03 Markov E=    -400.0760719     t=   537855.7
Qu     131288 E=     -389.1502577984 steps=  499 RMS= 0.96085E-03 Markov E=    -400.0760719     t=   537857.4
Qu     131289 E=     -393.0336132765 steps= 1081 RMS= 0.72732E-03 Markov E=    -400.0760719     t=   537862.2
Qu     131290 E=     3275.2509742062 steps=  467 RMS= 0.94726E-03 Markov E=    -400.0760719     t=   537863.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131291  did not converge
Qu     131291 E=     -389.2785801926 steps=  975 RMS= 0.26814     Markov E=    -400.0760719     t=   537868.2
Qu     131292 E=     -400.0760697175 steps=  405 RMS= 0.99417E-03 Markov E=    -400.0760719     t=   537869.5
Qu     131293 E=     -394.2532403546 steps=  912 RMS= 0.92529E-03 Markov E=    -400.0760697     t=   537873.4
Qu     131294 E=     -394.5684887532 steps=  512 RMS= 0.95395E-03 Markov E=    -400.0760697     t=   537875.2
Qu     131295 E=     -400.0759880276 steps=  741 RMS= 0.86499E-03 Markov E=    -400.0760697     t=   537878.3
Qu     131296 E=     -400.0742396910 steps=  822 RMS= 0.80237E-03 Markov E=    -400.0759880     t=   537881.7
Qu     131297 E=     -396.3947816929 steps=  449 RMS= 0.75952E-03 Markov E=    -400.0742397     t=   537883.2
Qu     131298 E=     -400.0760766031 steps=  581 RMS= 0.90999E-03 Markov E=    -400.0742397     t=   537885.4
Qu     131299 E=     -400.0760781449 steps=  497 RMS= 0.88220E-03 Markov E=    -400.0760766     t=   537887.1
Qu     131300 E=     3276.9854297661 steps=  685 RMS= 0.88347E-03 Markov E=    -400.0760781     t=   537889.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     131301 E=     -396.9331804105 steps=  429 RMS= 0.95246E-03 Markov E=    -400.0760781     t=   537891.3
Qu     131302 E=     -385.5322536070 steps= 1390 RMS= 0.93753E-03 Markov E=    -400.0760781     t=   537897.8
Qu     131303 E=     2096.6665636657 steps=  872 RMS= 0.90080E-03 Markov E=    -400.0760781     t=   537901.5
Qu     131304 E=     -400.0760664807 steps=  583 RMS= 0.96086E-03 Markov E=    -400.0760781     t=   537903.7
Qu     131305 E=     -373.6483357047 steps=  490 RMS= 0.93789E-03 Markov E=    -400.0760665     t=   537905.4
Qu     131306 E=     -397.4104019974 steps=  756 RMS= 0.87531E-03 Markov E=    -400.0760665     t=   537908.5
Qu     131307 E=     -394.6014770015 steps=  436 RMS= 0.71090E-03 Markov E=    -400.0760665     t=   537909.9
Qu     131308 E=     -400.0760586920 steps=  462 RMS= 0.97023E-03 Markov E=    -400.0760665     t=   537911.4
Qu     131309 E=   147261.4289078107 steps= 6391 RMS= 0.81683E-03 Markov E=    -400.0760587     t=   537946.2
Qu     131310 E=     -390.3208574320 steps=  486 RMS= 0.96429E-03 Markov E=    -400.0760587     t=   537947.9
Qu     131311 E=     -391.3472548006 steps=  692 RMS= 0.90200E-03 Markov E=    -400.0760587     t=   537950.6
Qu     131312 E=     -396.6604189363 steps=  368 RMS= 0.92076E-03 Markov E=    -400.0760587     t=   537951.7
Qu     131313 E=     -400.0760455267 steps=  347 RMS= 0.99408E-03 Markov E=    -400.0760587     t=   537952.7
Qu     131314 E=     -386.8107087909 steps=  660 RMS= 0.95029E-03 Markov E=    -400.0760455     t=   537955.3
Qu     131315 E=     -379.2317055872 steps=  970 RMS= 0.87465E-03 Markov E=    -400.0760455     t=   537959.4
Qu     131316 E=     -387.5809501847 steps=  474 RMS= 0.86224E-03 Markov E=    -400.0760455     t=   537961.0
Qu     131317 E=     -400.0760773263 steps=  506 RMS= 0.66661E-03 Markov E=    -400.0760455     t=   537962.8
Qu     131318 E=     -400.0760680434 steps=  592 RMS= 0.85558E-03 Markov E=    -400.0760773     t=   537965.0
Qu     131319 E=     -395.3964431824 steps=  669 RMS= 0.93944E-03 Markov E=    -400.0760680     t=   537967.7
Qu     131320 E=     -397.1673849727 steps=  393 RMS= 0.88681E-03 Markov E=    -400.0760680     t=   537968.9
Qu     131321 E=     -374.0896337776 steps=  475 RMS= 0.97919E-03 Markov E=    -400.0760680     t=   537970.5
Qu     131322 E=     2099.0685807253 steps=  489 RMS= 0.84483E-03 Markov E=    -400.0760680     t=   537972.2
Qu     131323 E=     -400.0760608371 steps=  521 RMS= 0.94746E-03 Markov E=    -400.0760680     t=   537974.0
Qu     131324 E=     -403.3112913733 steps=  475 RMS= 0.98789E-03 Markov E=    -400.0760608     t=   537975.6
Qu     131325 E=     -399.3320075005 steps=  574 RMS= 0.94461E-03 Markov E=    -403.3112914     t=   537977.8
Qu     131326 E=     -403.3112893458 steps=  512 RMS= 0.83183E-03 Markov E=    -403.3112914     t=   537979.6
Qu     131327 E=     -393.9883188126 steps=  468 RMS= 0.95416E-03 Markov E=    -403.3112893     t=   537981.1
Qu     131328 E=     -392.4911957127 steps=  910 RMS= 0.82301E-03 Markov E=    -403.3112893     t=   537985.0
Qu     131329 E=     -403.3112951824 steps=  529 RMS= 0.99819E-03 Markov E=    -403.3112893     t=   537987.0
Qu     131330 E=     -404.4295237949 steps=  392 RMS= 0.93949E-03 Markov E=    -403.3112952     t=   537988.2
Qu     131331 E=   148716.8154835146 steps= 4316 RMS= 0.86019E-03 Markov E=    -404.4295238     t=   538011.9
Qu     131332 E=     -400.3639235304 steps=  615 RMS= 0.82195E-03 Markov E=    -404.4295238     t=   538014.2
Qu     131333 E=     -389.7235047452 steps=  962 RMS= 0.97902E-03 Markov E=    -404.4295238     t=   538018.3
Qu     131334 E=     -389.3199556922 steps=  947 RMS= 0.95509E-03 Markov E=    -404.4295238     t=   538022.5
Qu     131335 E=     -396.2363430431 steps=  873 RMS= 0.86123E-03 Markov E=    -404.4295238     t=   538026.3
Qu     131336 E=     -401.9741276696 steps=  291 RMS= 0.92796E-03 Markov E=    -404.4295238     t=   538027.1
Qu     131337 E=     -396.7128783538 steps=  817 RMS= 0.89790E-03 Markov E=    -404.4295238     t=   538030.6
Qu     131338 E=     -396.1648740402 steps=  450 RMS= 0.85313E-03 Markov E=    -404.4295238     t=   538032.1
Qu     131339 E=     -383.5026965182 steps= 1074 RMS= 0.70715E-03 Markov E=    -404.4295238     t=   538036.9
Qu     131340 E=     -391.3861313159 steps=  511 RMS= 0.92474E-03 Markov E=    -404.4295238     t=   538038.7
Qu     131341 E=     -404.4294956847 steps=  288 RMS= 0.96613E-03 Markov E=    -404.4295238     t=   538039.5
Qu     131342 E=     -404.4294989067 steps=  349 RMS= 0.96581E-03 Markov E=    -404.4294957     t=   538040.5
Qu     131343 E=     -395.0226951136 steps=  667 RMS= 0.84807E-03 Markov E=    -404.4294989     t=   538043.2
Qu     131344 E=     -400.3534966065 steps=  403 RMS= 0.89156E-03 Markov E=    -404.4294989     t=   538044.4
Qu     131345 E=     6645.9952207567 steps= 1151 RMS= 0.73058E-03 Markov E=    -404.4294989     t=   538049.8
Qu     131346 E=     -400.3534975453 steps=  502 RMS= 0.90644E-03 Markov E=    -404.4294989     t=   538051.5
Qu     131347 E=     -372.3218789835 steps=  699 RMS= 0.94176E-03 Markov E=    -404.4294989     t=   538054.4
Qu     131348 E=     -384.4282642057 steps=  523 RMS= 0.98029E-03 Markov E=    -404.4294989     t=   538056.2
Qu     131349 E=     -390.2881349613 steps=  947 RMS= 0.73392E-03 Markov E=    -404.4294989     t=   538060.5
Qu     131350 E=     -394.3967488716 steps= 1039 RMS= 0.97373E-03 Markov E=    -404.4294989     t=   538065.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     131351 E=   148712.2746262453 steps= 5062 RMS= 0.85955E-03 Markov E=    -404.4294989     t=   538092.9
Qu     131352 E=     -404.4295194958 steps=  390 RMS= 0.82673E-03 Markov E=    -404.4294989     t=   538094.1
Qu     131353 E=     -394.6924934263 steps=  676 RMS= 0.89437E-03 Markov E=    -404.4295195     t=   538096.8
Qu     131354 E=     -404.4295136007 steps=  464 RMS= 0.78053E-03 Markov E=    -404.4295195     t=   538098.4
Qu     131355 E=     -399.1104075458 steps=  687 RMS= 0.98566E-03 Markov E=    -404.4295136     t=   538101.1
Qu     131356 E=     -404.4295261343 steps=  350 RMS= 0.88280E-03 Markov E=    -404.4295136     t=   538102.2
Qu     131357 E=     -383.4332799316 steps=  613 RMS= 0.80280E-03 Markov E=    -404.4295261     t=   538104.5
Qu     131358 E=     -404.4295241967 steps=  520 RMS= 0.81351E-03 Markov E=    -404.4295261     t=   538106.3
Qu     131359 E=     -400.3535029696 steps=  446 RMS= 0.95708E-03 Markov E=    -404.4295242     t=   538107.8
Qu     131360 E=     -404.4295264441 steps=  449 RMS= 0.94340E-03 Markov E=    -404.4295242     t=   538109.3
Qu     131361 E=     -390.1521785432 steps=  829 RMS= 0.63677E-03 Markov E=    -404.4295264     t=   538112.8
Qu     131362 E=     -375.6197469816 steps=  643 RMS= 0.97441E-03 Markov E=    -404.4295264     t=   538115.3
Qu     131363 E=     -392.9111794765 steps=  806 RMS= 0.74720E-03 Markov E=    -404.4295264     t=   538118.7
Qu     131364 E=     -400.3589802705 steps=  714 RMS= 0.60530E-03 Markov E=    -404.4295264     t=   538121.6
Qu     131365 E=     3277.9481688598 steps=  648 RMS= 0.80255E-03 Markov E=    -404.4295264     t=   538124.2
Qu     131366 E=     -399.0837524365 steps=  861 RMS= 0.97434E-03 Markov E=    -404.4295264     t=   538128.0
Qu     131367 E=     -397.6723889087 steps=  595 RMS= 0.98487E-03 Markov E=    -404.4295264     t=   538130.3
Qu     131368 E=     -393.3499293906 steps=  655 RMS= 0.92644E-03 Markov E=    -404.4295264     t=   538132.9
Qu     131369 E=     2088.0201537947 steps=  875 RMS= 0.78759E-03 Markov E=    -404.4295264     t=   538136.8
Qu     131370 E=     -387.2294930947 steps=  531 RMS= 0.84327E-03 Markov E=    -404.4295264     t=   538138.6
Qu     131371 E=     -402.6234979890 steps=  599 RMS= 0.65514E-03 Markov E=    -404.4295264     t=   538140.9
Qu     131372 E=     -384.9090454244 steps=  706 RMS= 0.92804E-03 Markov E=    -404.4295264     t=   538143.7
Qu     131373 E=     -399.4056287461 steps=  731 RMS= 0.81867E-03 Markov E=    -404.4295264     t=   538146.7
Qu     131374 E=     -392.6096720164 steps=  742 RMS= 0.96749E-03 Markov E=    -404.4295264     t=   538149.7
Qu     131375 E=     -389.7949634876 steps=  431 RMS= 0.68944E-03 Markov E=    -404.4295264     t=   538151.0
Qu     131376 E=     -390.6359648418 steps=  500 RMS= 0.87419E-03 Markov E=    -404.4295264     t=   538152.8
Qu     131377 E=     -403.3112802809 steps=  369 RMS= 0.89724E-03 Markov E=    -404.4295264     t=   538153.8
Qu     131378 E=     -403.3112925818 steps=  416 RMS= 0.72565E-03 Markov E=    -403.3112803     t=   538155.1
Qu     131379 E=     4549.3758671934 steps=  457 RMS= 0.94421E-03 Markov E=    -403.3112926     t=   538156.7
Qu     131380 E=     -403.3112981336 steps=  537 RMS= 0.99491E-03 Markov E=    -403.3112926     t=   538158.6
Qu     131381 E=     -393.0970370764 steps=  721 RMS= 0.35881E-03 Markov E=    -403.3112981     t=   538161.6
Qu     131382 E=     -392.3957061137 steps=  857 RMS= 0.71107E-03 Markov E=    -403.3112981     t=   538165.2
Qu     131383 E=     -403.3148214586 steps=  569 RMS= 0.97925E-03 Markov E=    -403.3112981     t=   538167.3
Qu     131384 E=     -399.3320544469 steps=  459 RMS= 0.92352E-03 Markov E=    -403.3148215     t=   538168.7
Qu     131385 E=     -390.5771096493 steps=  799 RMS= 0.82472E-03 Markov E=    -403.3148215     t=   538172.0
Qu     131386 E=     -390.0932119117 steps=  623 RMS= 0.94101E-03 Markov E=    -403.3148215     t=   538174.3
Qu     131387 E=     -401.6423974835 steps=  392 RMS= 0.99564E-03 Markov E=    -403.3148215     t=   538175.5
Qu     131388 E=     -392.7040264811 steps=  498 RMS= 0.85517E-03 Markov E=    -403.3148215     t=   538177.2
Qu     131389 E=     -395.7278059443 steps=  463 RMS= 0.98005E-03 Markov E=    -403.3148215     t=   538178.7
Qu     131390 E=     -403.3112842002 steps=  407 RMS= 0.86778E-03 Markov E=    -403.3148215     t=   538179.9
Qu     131391 E=     -396.3240979337 steps=  711 RMS= 0.96023E-03 Markov E=    -403.3112842     t=   538182.8
Qu     131392 E=     -403.3112784544 steps=  416 RMS= 0.96712E-03 Markov E=    -403.3112842     t=   538184.1
Qu     131393 E=     -387.1882643305 steps=  590 RMS= 0.78010E-03 Markov E=    -403.3112785     t=   538186.3
Qu     131394 E=     -403.4264750098 steps=  654 RMS= 0.91370E-03 Markov E=    -403.3112785     t=   538188.9
Qu     131395 E=     -379.0719337195 steps=  685 RMS= 0.97664E-03 Markov E=    -403.4264750     t=   538191.6
Qu     131396 E=     -393.4458124023 steps=  695 RMS= 0.99566E-03 Markov E=    -403.4264750     t=   538194.4
Qu     131397 E=     -403.3113652409 steps=  493 RMS= 0.91554E-03 Markov E=    -403.4264750     t=   538196.0
Qu     131398 E=     -403.3112484704 steps=  318 RMS= 0.95212E-03 Markov E=    -403.3113652     t=   538196.9
Qu     131399 E=     -384.3453360544 steps=  514 RMS= 0.74248E-03 Markov E=    -403.3112485     t=   538198.6
Qu     131400 E=     2094.2088308713 steps=  644 RMS= 0.97737E-03 Markov E=    -403.3112485     t=   538201.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     131401 E=     -390.6666510068 steps=  794 RMS= 0.82718E-03 Markov E=    -403.3112485     t=   538204.4
Qu     131402 E=     -389.2944064738 steps=  434 RMS= 0.96519E-03 Markov E=    -403.3112485     t=   538205.8
Qu     131403 E=     -403.3112395926 steps=  332 RMS= 0.93293E-03 Markov E=    -403.3112485     t=   538206.8
Qu     131404 E=     -403.3112793725 steps=  333 RMS= 0.75220E-03 Markov E=    -403.3112396     t=   538207.7
Qu     131405 E=     -399.3321133572 steps=  627 RMS= 0.85185E-03 Markov E=    -403.3112794     t=   538210.1
Qu     131406 E=     -403.3112706600 steps=  459 RMS= 0.89188E-03 Markov E=    -403.3112794     t=   538211.6
Qu     131407 E=     3274.0650173102 steps=  681 RMS= 0.70440E-03 Markov E=    -403.3112707     t=   538214.4
Qu     131408 E=     -399.2128263375 steps=  426 RMS= 0.96290E-03 Markov E=    -403.3112707     t=   538215.8
Qu     131409 E=     -397.7896319969 steps=  449 RMS= 0.87823E-03 Markov E=    -403.3112707     t=   538217.2
Qu     131410 E=     -403.3112857435 steps=  435 RMS= 0.99717E-03 Markov E=    -403.3112707     t=   538218.6
Qu     131411 E=     -403.3112602807 steps=  341 RMS= 0.83689E-03 Markov E=    -403.3112857     t=   538219.6
Qu     131412 E=     3273.2902394102 steps=  613 RMS= 0.93482E-03 Markov E=    -403.3112603     t=   538222.0
Qu     131413 E=     -403.3146668192 steps=  572 RMS= 0.76425E-03 Markov E=    -403.3112603     t=   538224.1
Qu     131414 E=     -393.9323268029 steps=  746 RMS= 0.97335E-03 Markov E=    -403.3146668     t=   538227.2
Qu     131415 E=     -393.9381684550 steps=  894 RMS= 0.91693E-03 Markov E=    -403.3146668     t=   538231.0
Qu     131416 E=     -398.6665040008 steps=  931 RMS= 0.91926E-03 Markov E=    -403.3146668     t=   538235.1
Qu     131417 E=     -400.3020889047 steps=  767 RMS= 0.95903E-03 Markov E=    -403.3146668     t=   538238.3
Qu     131418 E=     -403.3112840587 steps=  461 RMS= 0.95509E-03 Markov E=    -403.3146668     t=   538239.8
Qu     131419 E=     -403.3112997545 steps=  474 RMS= 0.78487E-03 Markov E=    -403.3112841     t=   538241.4
Qu     131420 E=     3296.3163698154 steps= 1013 RMS= 0.97818E-03 Markov E=    -403.3112998     t=   538245.6
Qu     131421 E=     -396.2730970594 steps=  724 RMS= 0.99789E-03 Markov E=    -403.3112998     t=   538248.6
Qu     131422 E=     -403.3112888571 steps=  378 RMS= 0.99412E-03 Markov E=    -403.3112998     t=   538249.7
Qu     131423 E=     -403.3112892387 steps=  598 RMS= 0.89064E-03 Markov E=    -403.3112889     t=   538252.1
Qu     131424 E=     -392.7040299834 steps=  540 RMS= 0.81324E-03 Markov E=    -403.3112892     t=   538254.0
Qu     131425 E=     -392.4253012780 steps=  555 RMS= 0.93728E-03 Markov E=    -403.3112892     t=   538256.1
Qu     131426 E=     -403.3161543650 steps=  675 RMS= 0.78110E-03 Markov E=    -403.3112892     t=   538258.8
Qu     131427 E=     -378.8632750122 steps=  987 RMS= 0.99710E-03 Markov E=    -403.3161544     t=   538263.3
WARNING - Quench  131428  did not converge
Qu     131428 E=   965763.4733121850 steps=10000 RMS=  1.1947     Markov E=    -403.3161544     t=   538319.6
Qu     131429 E=     -391.6053716883 steps=  474 RMS= 0.77726E-03 Markov E=    -403.3161544     t=   538321.2
Qu     131430 E=   147698.0837477181 steps= 4582 RMS= 0.84940E-03 Markov E=    -403.3161544     t=   538346.4
Qu     131431 E=     -384.5001022549 steps=  781 RMS= 0.97044E-03 Markov E=    -403.3161544     t=   538349.6
Qu     131432 E=     -395.7278102897 steps=  520 RMS= 0.88765E-03 Markov E=    -403.3161544     t=   538351.5
Qu     131433 E=     -403.3112471638 steps=  335 RMS= 0.84490E-03 Markov E=    -403.3161544     t=   538352.4
Qu     131434 E=     -396.3242344830 steps=  711 RMS= 0.85113E-03 Markov E=    -403.3112472     t=   538355.4
Qu     131435 E=     -403.3112909396 steps=  792 RMS= 0.89896E-03 Markov E=    -403.3112472     t=   538358.7
Qu     131436 E=     -382.1371817959 steps=  836 RMS= 0.73667E-03 Markov E=    -403.3112909     t=   538362.2
Qu     131437 E=     -396.1912144880 steps=  686 RMS= 0.70757E-03 Markov E=    -403.3112909     t=   538365.0
Qu     131438 E=     -403.3146154167 steps=  824 RMS= 0.99703E-03 Markov E=    -403.3112909     t=   538368.5
Qu     131439 E=     -384.5279557384 steps=  814 RMS= 0.83616E-03 Markov E=    -403.3146154     t=   538371.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131440  did not converge
Qu     131440 E=   557327.1860499434 steps= 9049 RMS= 0.30152E-02 Markov E=    -403.3146154     t=   538421.9
Qu     131441 E=     -404.4133513132 steps=  688 RMS= 0.93611E-03 Markov E=    -403.3146154     t=   538424.7
Qu     131442 E=     -401.4733881593 steps=  718 RMS= 0.92833E-03 Markov E=    -404.4133513     t=   538427.6
Qu     131443 E=     -389.1286697063 steps=  793 RMS= 0.92169E-03 Markov E=    -404.4133513     t=   538430.9
Qu     131444 E=     2073.5290130795 steps=  636 RMS= 0.98247E-03 Markov E=    -404.4133513     t=   538433.4
Qu     131445 E=     -406.0012737047 steps=  547 RMS= 0.99739E-03 Markov E=    -404.4133513     t=   538435.4
Qu     131446 E=     -393.9941270057 steps=  653 RMS= 0.92418E-03 Markov E=    -406.0012737     t=   538438.0
Qu     131447 E=     -406.0012380608 steps=  350 RMS= 0.90130E-03 Markov E=    -406.0012737     t=   538439.0
Qu     131448 E=     -406.0012635283 steps=  476 RMS= 0.95084E-03 Markov E=    -406.0012381     t=   538440.6
Qu     131449 E=     -406.0012443735 steps=  480 RMS= 0.97283E-03 Markov E=    -406.0012635     t=   538442.2
Qu     131450 E=     -402.0087629771 steps=  727 RMS= 0.90265E-03 Markov E=    -406.0012444     t=   538445.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     131451 E=     -400.3728733538 steps=  463 RMS= 0.97953E-03 Markov E=    -406.0012444     t=   538446.7
Qu     131452 E=     -402.8213122077 steps=  586 RMS= 0.69531E-03 Markov E=    -406.0012444     t=   538448.9
Qu     131453 E=     -386.9596499837 steps=  574 RMS= 0.84138E-03 Markov E=    -406.0012444     t=   538451.0
Qu     131454 E=     -406.0012808745 steps=  518 RMS= 0.86380E-03 Markov E=    -406.0012444     t=   538452.9
Qu     131455 E=     -393.7847441165 steps=  690 RMS= 0.92497E-03 Markov E=    -406.0012809     t=   538455.7
Qu     131456 E=     -406.0012888639 steps=  455 RMS= 0.98421E-03 Markov E=    -406.0012809     t=   538457.2
Qu     131457 E=     -405.9999059642 steps=  720 RMS= 0.89975E-03 Markov E=    -406.0012889     t=   538460.2
Qu     131458 E=     -397.3367449311 steps=  708 RMS= 0.82313E-03 Markov E=    -405.9999060     t=   538463.1
Qu     131459 E=     -399.7616016903 steps=  851 RMS= 0.83894E-03 Markov E=    -405.9999060     t=   538466.8
Qu     131460 E=   389259.8420696577 steps= 9626 RMS= 0.75753E-03 Markov E=    -405.9999060     t=   538520.6
Qu     131461 E=     -399.2587435054 steps=  739 RMS= 0.92490E-03 Markov E=    -405.9999060     t=   538523.6
Qu     131462 E=     -406.0011766792 steps=  513 RMS= 0.96032E-03 Markov E=    -405.9999060     t=   538525.4
Qu     131463 E=     -391.1003148905 steps=  742 RMS= 0.96466E-03 Markov E=    -406.0011767     t=   538528.3
Qu     131464 E=     -406.0011963577 steps=  453 RMS= 0.96233E-03 Markov E=    -406.0011767     t=   538529.7
Qu     131465 E=     -406.0012674090 steps=  562 RMS= 0.88445E-03 Markov E=    -406.0011964     t=   538531.8
Qu     131466 E=     -403.0455604124 steps=  546 RMS= 0.95293E-03 Markov E=    -406.0012674     t=   538533.7
Qu     131467 E=     -406.0011999059 steps=  509 RMS= 0.84363E-03 Markov E=    -406.0012674     t=   538535.5
Qu     131468 E=     -395.3301850728 steps=  536 RMS= 0.71854E-03 Markov E=    -406.0011999     t=   538537.4
Qu     131469 E=     -406.0012659695 steps=  470 RMS= 0.99971E-03 Markov E=    -406.0011999     t=   538539.0
Qu     131470 E=     -405.8540766991 steps=  603 RMS= 0.85649E-03 Markov E=    -406.0012660     t=   538541.2
Qu     131471 E=     -394.3943695577 steps=  537 RMS= 0.84709E-03 Markov E=    -405.8540767     t=   538543.1
Qu     131472 E=     -405.5005482040 steps=  413 RMS= 0.93601E-03 Markov E=    -405.8540767     t=   538544.4
Qu     131473 E=     -405.5005348657 steps=  465 RMS= 0.82436E-03 Markov E=    -405.5005482     t=   538545.9
Qu     131474 E=     -392.4975243254 steps=  880 RMS= 0.99370E-03 Markov E=    -405.5005349     t=   538549.7
Qu     131475 E=     -403.2594645605 steps=  467 RMS= 0.98034E-03 Markov E=    -405.5005349     t=   538551.2
Qu     131476 E=     -405.5005187060 steps=  339 RMS= 0.96949E-03 Markov E=    -405.5005349     t=   538552.2
Qu     131477 E=     -406.0012613034 steps=  335 RMS= 0.83069E-03 Markov E=    -405.5005187     t=   538553.1
Qu     131478 E=     -403.2595989119 steps=  638 RMS= 0.99352E-03 Markov E=    -406.0012613     t=   538555.6
Qu     131479 E=     -397.9694616994 steps=  806 RMS= 0.94224E-03 Markov E=    -403.2595989     t=   538559.0
Qu     131480 E=     -389.5986574971 steps=  856 RMS= 0.83228E-03 Markov E=    -403.2595989     t=   538562.6
Qu     131481 E=     -399.4175672235 steps=  540 RMS= 0.77242E-03 Markov E=    -403.2595989     t=   538564.6
Qu     131482 E=     -403.2594392638 steps=  410 RMS= 0.97400E-03 Markov E=    -403.2595989     t=   538565.9
Qu     131483 E=     -400.8855516445 steps=  824 RMS= 0.97405E-03 Markov E=    -403.2594393     t=   538569.2
Qu     131484 E=     -403.2594644823 steps=  468 RMS= 0.89785E-03 Markov E=    -403.2594393     t=   538570.7
Qu     131485 E=     -392.1618609530 steps=  969 RMS= 0.95542E-03 Markov E=    -403.2594645     t=   538575.0
Qu     131486 E=     -403.2594853528 steps=  881 RMS= 0.73374E-03 Markov E=    -403.2594645     t=   538578.8
Qu     131487 E=     -384.3472944255 steps= 1053 RMS= 0.96893E-03 Markov E=    -403.2594854     t=   538583.5
WARNING - Quench  131488  did not converge
Qu     131488 E=   966636.8319908198 steps=10000 RMS= 0.15019     Markov E=    -403.2594854     t=   538639.7
Qu     131489 E=     -403.2839672943 steps=  493 RMS= 0.82617E-03 Markov E=    -403.2594854     t=   538641.4
Qu     131490 E=     3276.0434464183 steps=  669 RMS= 0.96291E-03 Markov E=    -403.2839673     t=   538644.1
Qu     131491 E=     -399.3473108899 steps=  586 RMS= 0.98356E-03 Markov E=    -403.2839673     t=   538646.3
Qu     131492 E=     -397.3718648974 steps=  741 RMS= 0.97746E-03 Markov E=    -403.2839673     t=   538649.3
Qu     131493 E=     -397.1687261239 steps=  457 RMS= 0.83866E-03 Markov E=    -403.2839673     t=   538650.7
Qu     131494 E=     -400.9083754910 steps=  657 RMS= 0.83494E-03 Markov E=    -403.2839673     t=   538653.3
Qu     131495 E=     -403.2596428208 steps=  729 RMS= 0.96714E-03 Markov E=    -403.2839673     t=   538656.2
Qu     131496 E=     -401.2260549899 steps=  508 RMS= 0.93333E-03 Markov E=    -403.2596428     t=   538658.0
Qu     131497 E=     -403.2594552575 steps=  473 RMS= 0.99774E-03 Markov E=    -403.2596428     t=   538659.5
Qu     131498 E=     -399.6743389799 steps=  659 RMS= 0.92045E-03 Markov E=    -403.2594553     t=   538662.1
Qu     131499 E=     -403.2594782848 steps=  506 RMS= 0.95252E-03 Markov E=    -403.2594553     t=   538663.8
Qu     131500 E=     -403.2594765847 steps=  538 RMS= 0.92960E-03 Markov E=    -403.2594783     t=   538665.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     131501 E=     -403.2594772053 steps=  457 RMS= 0.65560E-03 Markov E=    -403.2594766     t=   538667.3
Qu     131502 E=     -397.9884762998 steps=  479 RMS= 0.90593E-03 Markov E=    -403.2594772     t=   538668.9
Qu     131503 E=     -400.8289053201 steps=  454 RMS= 0.57112E-03 Markov E=    -403.2594772     t=   538670.4
Qu     131504 E=     -403.2594394164 steps=  435 RMS= 0.98397E-03 Markov E=    -403.2594772     t=   538671.8
Qu     131505 E=     -403.2593195780 steps=  406 RMS= 0.83573E-03 Markov E=    -403.2594394     t=   538673.0
Qu     131506 E=     -401.4038586329 steps=  719 RMS= 0.83794E-03 Markov E=    -403.2593196     t=   538675.8
Qu     131507 E=     -387.6606768291 steps=  709 RMS= 0.94373E-03 Markov E=    -403.2593196     t=   538678.7
WARNING - Quench  131508  did not converge
Qu     131508 E=   988311.9073020521 steps=10000 RMS= 0.88865     Markov E=    -403.2593196     t=   538733.7
Qu     131509 E=     -403.2594580936 steps=  595 RMS= 0.90368E-03 Markov E=    -403.2593196     t=   538735.9
Qu     131510 E=     -396.1538191679 steps=  587 RMS= 0.98019E-03 Markov E=    -403.2594581     t=   538738.1
Qu     131511 E=     -403.2594715485 steps=  487 RMS= 0.95233E-03 Markov E=    -403.2594581     t=   538739.7
Qu     131512 E=     -403.2598204517 steps=  626 RMS= 0.86059E-03 Markov E=    -403.2594715     t=   538742.1
Qu     131513 E=     -400.3989808647 steps=  562 RMS= 0.88370E-03 Markov E=    -403.2598205     t=   538744.1
Qu     131514 E=     -398.9570464741 steps=  500 RMS= 0.97553E-03 Markov E=    -403.2598205     t=   538745.8
Qu     131515 E=     -390.2228634382 steps=  940 RMS= 0.80839E-03 Markov E=    -403.2598205     t=   538750.0
Qu     131516 E=     -398.8406265897 steps=  754 RMS= 0.96488E-03 Markov E=    -403.2598205     t=   538753.0
Qu     131517 E=     -403.2594637962 steps=  420 RMS= 0.84710E-03 Markov E=    -403.2598205     t=   538754.3
Qu     131518 E=     -403.3374144870 steps=  725 RMS= 0.94072E-03 Markov E=    -403.2594638     t=   538757.2
Qu     131519 E=     -403.2594317873 steps=  617 RMS= 0.98209E-03 Markov E=    -403.3374145     t=   538759.5
Qu     131520 E=     -403.0820057680 steps=  473 RMS= 0.94550E-03 Markov E=    -403.3374145     t=   538761.0
Qu     131521 E=     -403.3796545719 steps=  696 RMS= 0.79407E-03 Markov E=    -403.3374145     t=   538763.7
Qu     131522 E=     -403.2594667742 steps=  474 RMS= 0.99779E-03 Markov E=    -403.3796546     t=   538765.3
Qu     131523 E=     -403.2594770185 steps=  605 RMS= 0.96067E-03 Markov E=    -403.2594668     t=   538767.6
Qu     131524 E=     -400.0839952917 steps=  415 RMS= 0.92447E-03 Markov E=    -403.2594770     t=   538768.9
WARNING - Quench  131525  did not converge
Qu     131525 E= 13358250.5960607300 steps=10000 RMS=  90.835     Markov E=    -403.2594770     t=   538826.7
WARNING - Quench  131526  did not converge
Qu     131526 E=  1244841.1352038240 steps=10000 RMS=  1.8224     Markov E=    -403.2594770     t=   538883.6
Qu     131527 E=     -403.2594601201 steps=  452 RMS= 0.95534E-03 Markov E=    -403.2594770     t=   538885.0
Qu     131528 E=     -396.3421763315 steps=  399 RMS= 0.90301E-03 Markov E=    -403.2594601     t=   538886.2
Qu     131529 E=     -403.2594739831 steps=  533 RMS= 0.66886E-03 Markov E=    -403.2594601     t=   538888.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131530  did not converge
Qu     131530 E=     3266.8953667412 steps=  997 RMS= 0.18189E-01 Markov E=    -403.2594740     t=   538892.6
Qu     131531 E=     -397.1417736650 steps=  604 RMS= 0.79015E-03 Markov E=    -403.2594740     t=   538894.8
Qu     131532 E=     -403.3170214446 steps=  701 RMS= 0.91157E-03 Markov E=    -403.2594740     t=   538897.5
Qu     131533 E=     -403.2594373328 steps=  383 RMS= 0.87463E-03 Markov E=    -403.3170214     t=   538898.6
Qu     131534 E=     -401.3740413753 steps=  623 RMS= 0.97123E-03 Markov E=    -403.3170214     t=   538900.9
Qu     131535 E=   147728.0320229282 steps= 5680 RMS= 0.66593E-03 Markov E=    -401.3740414     t=   538931.8
Qu     131536 E=     -398.1815643965 steps=  492 RMS= 0.81505E-03 Markov E=    -401.3740414     t=   538933.5
Qu     131537 E=     -401.3734221911 steps=  442 RMS= 0.77614E-03 Markov E=    -401.3740414     t=   538935.0
Qu     131538 E=     -398.8179065598 steps=  612 RMS= 0.99890E-03 Markov E=    -401.3734222     t=   538937.3
Qu     131539 E=     -391.0260954009 steps=  489 RMS= 0.84305E-03 Markov E=    -398.8179066     t=   538939.0
Qu     131540 E=     -393.4091464383 steps=  488 RMS= 0.81223E-03 Markov E=    -398.8179066     t=   538940.6
Qu     131541 E=     -392.2182173138 steps=  951 RMS= 0.94959E-03 Markov E=    -398.8179066     t=   538944.6
Qu     131542 E=     -398.8179096846 steps=  515 RMS= 0.81393E-03 Markov E=    -398.8179066     t=   538946.4
Qu     131543 E=     -396.1432607879 steps=  465 RMS= 0.99904E-03 Markov E=    -398.8179097     t=   538947.9
Qu     131544 E=     -394.0520757610 steps=  552 RMS= 0.92701E-03 Markov E=    -396.1432608     t=   538949.9
Qu     131545 E=     -394.2878246038 steps=  503 RMS= 0.98445E-03 Markov E=    -396.1432608     t=   538951.6
Qu     131546 E=     -396.1784635675 steps=  676 RMS= 0.77756E-03 Markov E=    -396.1432608     t=   538954.3
Qu     131547 E=     -391.0262625951 steps=  606 RMS= 0.76923E-03 Markov E=    -396.1784636     t=   538956.5
Qu     131548 E=     2112.8963234153 steps=  834 RMS= 0.87618E-03 Markov E=    -396.1784636     t=   538960.0
Qu     131549 E=     -381.6337733650 steps=  903 RMS= 0.61028E-03 Markov E=    -396.1784636     t=   538963.6
Qu     131550 E=     -396.1432197652 steps=  521 RMS= 0.91903E-03 Markov E=    -396.1784636     t=   538965.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     131551 E=     -396.1432341435 steps=  546 RMS= 0.89879E-03 Markov E=    -396.1432198     t=   538967.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131552  did not converge
Qu     131552 E=   562842.5689380144 steps= 6836 RMS= 0.26560E-01 Markov E=    -396.1432341     t=   539004.6
Qu     131553 E=     2108.8273789367 steps=  773 RMS= 0.94766E-03 Markov E=    -396.1432341     t=   539007.6
Qu     131554 E=     -396.1432551715 steps=  509 RMS= 0.96671E-03 Markov E=    -396.1432341     t=   539009.3
Qu     131555 E=     -390.1787339420 steps=  650 RMS= 0.87158E-03 Markov E=    -396.1432552     t=   539011.8
Qu     131556 E=     -393.4745193012 steps=  511 RMS= 0.94901E-03 Markov E=    -396.1432552     t=   539013.6
Qu     131557 E=     -392.1038926875 steps=  452 RMS= 0.90795E-03 Markov E=    -396.1432552     t=   539015.1
Qu     131558 E=     -396.1651263718 steps=  772 RMS= 0.95692E-03 Markov E=    -396.1432552     t=   539018.1
Qu     131559 E=     -389.7256509296 steps=  617 RMS= 0.95095E-03 Markov E=    -396.1651264     t=   539020.5
Qu     131560 E=     -396.1432405238 steps=  743 RMS= 0.81108E-03 Markov E=    -396.1651264     t=   539023.5
Qu     131561 E=     -394.0521141469 steps=  789 RMS= 0.74560E-03 Markov E=    -396.1432405     t=   539026.8
Qu     131562 E=     -389.8606461905 steps=  728 RMS= 0.96125E-03 Markov E=    -396.1432405     t=   539029.7
Qu     131563 E=     -393.4744625468 steps=  520 RMS= 0.89157E-03 Markov E=    -396.1432405     t=   539031.4
Qu     131564 E=     -393.4745752432 steps=  503 RMS= 0.94525E-03 Markov E=    -396.1432405     t=   539033.2
Qu     131565 E=     -393.0385744632 steps=  591 RMS= 0.88253E-03 Markov E=    -393.4745752     t=   539035.4
Qu     131566 E=     -392.0342559547 steps=  551 RMS= 0.82604E-03 Markov E=    -393.0385745     t=   539037.3
Qu     131567 E=     -401.7095023814 steps= 1123 RMS= 0.71669E-03 Markov E=    -392.0342560     t=   539042.2
Qu     131568 E=     -399.0688528759 steps=  810 RMS= 0.77831E-03 Markov E=    -401.7095024     t=   539045.6
Qu     131569 E=     -401.7098610501 steps=  643 RMS= 0.97996E-03 Markov E=    -401.7095024     t=   539048.0
Qu     131570 E=     -400.6898717886 steps=  829 RMS= 0.57544E-03 Markov E=    -401.7098611     t=   539051.4
Qu     131571 E=     -397.5461630070 steps=  782 RMS= 0.83044E-03 Markov E=    -400.6898718     t=   539054.6
Qu     131572 E=     -401.5733714412 steps=  570 RMS= 0.75992E-03 Markov E=    -400.6898718     t=   539056.7
Qu     131573 E=     -393.2047183669 steps=  999 RMS= 0.78834E-03 Markov E=    -401.5733714     t=   539061.1
Qu     131574 E=     -401.5732524503 steps=  701 RMS= 0.64967E-03 Markov E=    -401.5733714     t=   539063.8
Qu     131575 E=     -401.5733478158 steps=  532 RMS= 0.88092E-03 Markov E=    -401.5732525     t=   539065.6
Qu     131576 E=     -401.5733081860 steps=  351 RMS= 0.85590E-03 Markov E=    -401.5733478     t=   539066.6
Qu     131577 E=     -387.4399708634 steps=  799 RMS= 0.83290E-03 Markov E=    -401.5733082     t=   539069.7
Qu     131578 E=     -390.5024860157 steps=  564 RMS= 0.76603E-03 Markov E=    -401.5733082     t=   539071.7
Qu     131579 E=     -395.5158412852 steps=  507 RMS= 0.95683E-03 Markov E=    -401.5733082     t=   539073.4
Qu     131580 E=     -400.6845929492 steps=  689 RMS= 0.66141E-03 Markov E=    -401.5733082     t=   539076.1
Qu     131581 E=     -401.5733658730 steps=  816 RMS= 0.96694E-03 Markov E=    -400.6845929     t=   539079.4
Qu     131582 E=     -397.8292699445 steps=  825 RMS= 0.98511E-03 Markov E=    -401.5733659     t=   539082.8
Qu     131583 E=     -397.4288953972 steps=  792 RMS= 0.71504E-03 Markov E=    -401.5733659     t=   539086.0
Qu     131584 E=     -400.6769869124 steps=  629 RMS= 0.99048E-03 Markov E=    -401.5733659     t=   539088.5
Qu     131585 E=     -398.0229950063 steps=  729 RMS= 0.78384E-03 Markov E=    -401.5733659     t=   539091.4
Qu     131586 E=     -398.6625179218 steps=  663 RMS= 0.91607E-03 Markov E=    -401.5733659     t=   539094.0
Qu     131587 E=   147675.7782852800 steps= 4092 RMS= 0.73556E-03 Markov E=    -401.5733659     t=   539117.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131588  did not converge
Qu     131588 E=   430560.7110967503 steps= 9579 RMS= 0.33916E-02 Markov E=    -401.5733659     t=   539170.1
Qu     131589 E=     -401.5733336940 steps=  675 RMS= 0.89616E-03 Markov E=    -401.5733659     t=   539172.7
Qu     131590 E=     3275.8238144554 steps=  903 RMS= 0.73476E-03 Markov E=    -401.5733337     t=   539176.6
Qu     131591 E=     -401.5733098896 steps=  595 RMS= 0.92603E-03 Markov E=    -401.5733337     t=   539178.8
Qu     131592 E=     -398.5537883149 steps=  795 RMS= 0.87574E-03 Markov E=    -401.5733099     t=   539182.1
Qu     131593 E=     -401.5733420810 steps=  548 RMS= 0.94301E-03 Markov E=    -401.5733099     t=   539184.0
Qu     131594 E=     -401.5733560649 steps=  667 RMS= 0.99023E-03 Markov E=    -401.5733421     t=   539186.6
Qu     131595 E=     -401.5763282925 steps=  618 RMS= 0.86892E-03 Markov E=    -401.5733561     t=   539189.0
Qu     131596 E=     -398.0131022102 steps= 1004 RMS= 0.85248E-03 Markov E=    -401.5763283     t=   539193.6
WARNING - Quench  131597  did not converge
Qu     131597 E=  1062518.1875124120 steps=10000 RMS=  1.5882     Markov E=    -401.5763283     t=   539250.0
Qu     131598 E=     -400.2502028792 steps=  616 RMS= 0.79751E-03 Markov E=    -401.5763283     t=   539252.2
Qu     131599 E=     -387.8235861927 steps=  738 RMS= 0.82809E-03 Markov E=    -400.2502029     t=   539255.0
Qu     131600 E=     -395.5513854022 steps=  946 RMS= 0.73805E-03 Markov E=    -400.2502029     t=   539258.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     131601 E=     -400.2502611399 steps=  585 RMS= 0.99663E-03 Markov E=    -400.2502029     t=   539261.1
Qu     131602 E=     -394.0594757613 steps=  396 RMS= 0.90804E-03 Markov E=    -400.2502611     t=   539262.2
Qu     131603 E=     -400.2502592009 steps=  695 RMS= 0.69817E-03 Markov E=    -400.2502611     t=   539264.9
Qu     131604 E=     -400.2502857781 steps=  560 RMS= 0.86921E-03 Markov E=    -400.2502592     t=   539266.9
Qu     131605 E=     -397.5089525234 steps=  420 RMS= 0.86637E-03 Markov E=    -400.2502858     t=   539268.2
Qu     131606 E=     -399.0444335836 steps=  633 RMS= 0.99206E-03 Markov E=    -397.5089525     t=   539270.6
Qu     131607 E=     -395.2493059262 steps=  704 RMS= 0.90271E-03 Markov E=    -399.0444336     t=   539273.3
Qu     131608 E=     -398.9936716954 steps=  497 RMS= 0.92504E-03 Markov E=    -399.0444336     t=   539274.9
Qu     131609 E=     -398.9936261108 steps=  495 RMS= 0.93914E-03 Markov E=    -398.9936717     t=   539276.6
Qu     131610 E=     -398.9829989483 steps=  797 RMS= 0.57885E-03 Markov E=    -398.9936261     t=   539279.8
Qu     131611 E=     -398.9937172002 steps=  626 RMS= 0.97165E-03 Markov E=    -398.9829989     t=   539282.2
Qu     131612 E=     -394.9759796819 steps=  670 RMS= 0.82811E-03 Markov E=    -398.9937172     t=   539284.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131613  did not converge
Qu     131613 E=     -395.3874658316 steps=  987 RMS= 0.17535E-01 Markov E=    -398.9937172     t=   539289.1
Qu     131614 E=     -398.8605348662 steps=  676 RMS= 0.89090E-03 Markov E=    -398.9937172     t=   539291.7
Qu     131615 E=     -386.3141696049 steps=  582 RMS= 0.91887E-03 Markov E=    -398.8605349     t=   539293.7
Qu     131616 E=     -398.8605979713 steps=  369 RMS= 0.82631E-03 Markov E=    -398.8605349     t=   539294.7
Qu     131617 E=     -398.8605906411 steps=  525 RMS= 0.88225E-03 Markov E=    -398.8605980     t=   539296.5
WARNING - Quench  131618  did not converge
Qu     131618 E=   969425.9230244611 steps=10000 RMS=  2.2470     Markov E=    -398.8605906     t=   539350.6
Qu     131619 E=     -398.8606573669 steps=  642 RMS= 0.72267E-03 Markov E=    -398.8605906     t=   539353.0
Qu     131620 E=     -391.7806275012 steps=  711 RMS= 0.67180E-03 Markov E=    -398.8606574     t=   539355.7
Qu     131621 E=     -398.8606903682 steps=  545 RMS= 0.84122E-03 Markov E=    -398.8606574     t=   539357.6
Qu     131622 E=     -391.3630036593 steps=  630 RMS= 0.99207E-03 Markov E=    -398.8606904     t=   539359.9
WARNING - Quench  131623  did not converge
Qu     131623 E=  4753769.1084415910 steps=10000 RMS=  35.466     Markov E=    -398.8606904     t=   539412.9
Qu     131624 E=     -398.8606583791 steps=  565 RMS= 0.99444E-03 Markov E=    -398.8606904     t=   539414.9
Qu     131625 E=     -396.6542614003 steps=  756 RMS= 0.76286E-03 Markov E=    -398.8606584     t=   539418.0
Qu     131626 E=     -400.4109882926 steps=  691 RMS= 0.91617E-03 Markov E=    -398.8606584     t=   539420.7
Qu     131627 E=     -400.6104912891 steps=  504 RMS= 0.93037E-03 Markov E=    -400.4109883     t=   539422.4
Qu     131628 E=     -392.8025614998 steps=  779 RMS= 0.80872E-03 Markov E=    -400.6104913     t=   539425.6
Qu     131629 E=     -397.5241188201 steps=  675 RMS= 0.95560E-03 Markov E=    -400.6104913     t=   539428.2
Qu     131630 E=     -398.2828437411 steps=  608 RMS= 0.92220E-03 Markov E=    -397.5241188     t=   539430.4
WARNING - Quench  131631  did not converge
Qu     131631 E=  1757289.0954519660 steps=10000 RMS= 0.38228     Markov E=    -398.2828437     t=   539483.1
Qu     131632 E=     -398.2827919410 steps=  461 RMS= 0.83057E-03 Markov E=    -398.2828437     t=   539484.6
Qu     131633 E=     -398.1231428001 steps=  521 RMS= 0.98452E-03 Markov E=    -398.2827919     t=   539486.3
WARNING - Quench  131634  did not converge
Qu     131634 E=   949365.5041552440 steps=10000 RMS=  2.7713     Markov E=    -398.1231428     t=   539540.7
Qu     131635 E=     -398.3225531917 steps=  753 RMS= 0.70914E-03 Markov E=    -398.1231428     t=   539543.6
Qu     131636 E=     -400.5469909887 steps=  649 RMS= 0.88890E-03 Markov E=    -398.3225532     t=   539546.1
Qu     131637 E=     -396.9527704174 steps=  686 RMS= 0.72590E-03 Markov E=    -400.5469910     t=   539548.8
WARNING - Quench  131638  did not converge
Qu     131638 E=   604280.0699898856 steps=10000 RMS=  2.1490     Markov E=    -400.5469910     t=   539603.3
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     131639 E=     -400.1515050376 steps=  691 RMS= 0.99985E-03 Markov E=    -400.5469910     t=   539606.0
Qu     131640 E=     -400.5794626600 steps=  492 RMS= 0.97732E-03 Markov E=    -400.1515050     t=   539607.7
WARNING - Quench  131641  did not converge
Qu     131641 E=  1018908.6230108440 steps=10000 RMS= 0.19680     Markov E=    -400.5794627     t=   539662.0
Qu     131642 E=     -400.7246240547 steps=  767 RMS= 0.70310E-03 Markov E=    -400.5794627     t=   539665.0
Qu     131643 E=     -394.8573829750 steps=  493 RMS= 0.93367E-03 Markov E=    -400.7246241     t=   539666.6
Qu     131644 E=     -400.5795359721 steps=  586 RMS= 0.99876E-03 Markov E=    -400.7246241     t=   539668.7
Qu     131645 E=     -395.5175050010 steps=  743 RMS= 0.91708E-03 Markov E=    -400.5795360     t=   539671.6
Qu     131646 E=     -396.9037710775 steps=  845 RMS= 0.98476E-03 Markov E=    -400.5795360     t=   539675.1
Qu     131647 E=     -397.3148509718 steps=  623 RMS= 0.75014E-03 Markov E=    -400.5795360     t=   539677.4
Qu     131648 E=     -400.5794593534 steps=  429 RMS= 0.87811E-03 Markov E=    -400.5795360     t=   539678.7
Qu     131649 E=     -397.2988326765 steps=  744 RMS= 0.84066E-03 Markov E=    -400.5794594     t=   539681.5
Qu     131650 E=     -397.4003313263 steps=  630 RMS= 0.96525E-03 Markov E=    -400.5794594     t=   539683.8
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     131651 E=     -401.1313613777 steps=  758 RMS= 0.96817E-03 Markov E=    -400.5794594     t=   539686.9
Qu     131652 E=     -391.7553307255 steps=  755 RMS= 0.97982E-03 Markov E=    -401.1313614     t=   539689.9
Qu     131653 E=     -377.1398576949 steps=  753 RMS= 0.74278E-03 Markov E=    -401.1313614     t=   539692.9
Qu     131654 E=     -394.3231523410 steps=  765 RMS= 0.90189E-03 Markov E=    -401.1313614     t=   539695.9
Qu     131655 E=     -397.2632716212 steps=  833 RMS= 0.86254E-03 Markov E=    -401.1313614     t=   539699.2
Qu     131656 E=     -400.5766225682 steps=  507 RMS= 0.95538E-03 Markov E=    -401.1313614     t=   539700.9
Qu     131657 E=     -388.6867808728 steps=  757 RMS= 0.72569E-03 Markov E=    -400.5766226     t=   539703.9
Qu     131658 E=     -396.6634464158 steps=  597 RMS= 0.95617E-03 Markov E=    -400.5766226     t=   539706.1
Qu     131659 E=     -400.5765425024 steps=  455 RMS= 0.98170E-03 Markov E=    -400.5766226     t=   539707.6
Qu     131660 E=     -401.5067547857 steps=  991 RMS= 0.90678E-03 Markov E=    -400.5765425     t=   539711.7
Qu     131661 E=     -388.6864010193 steps=  717 RMS= 0.88797E-03 Markov E=    -401.5067548     t=   539714.3
Qu     131662 E=     -399.6549261961 steps=  689 RMS= 0.97207E-03 Markov E=    -401.5067548     t=   539717.0
Qu     131663 E=     -396.9312336993 steps=  518 RMS= 0.94832E-03 Markov E=    -399.6549262     t=   539718.8
Qu     131664 E=     -390.8846633066 steps=  480 RMS= 0.96348E-03 Markov E=    -399.6549262     t=   539720.4
Qu     131665 E=     -397.5194158517 steps=  660 RMS= 0.98154E-03 Markov E=    -399.6549262     t=   539722.8
Qu     131666 E=     -390.9132421873 steps=  628 RMS= 0.96264E-03 Markov E=    -399.6549262     t=   539725.2
Qu     131667 E=     -400.5985549078 steps=  945 RMS= 0.85754E-03 Markov E=    -399.6549262     t=   539729.2
Qu     131668 E=     -396.0493873050 steps=  760 RMS= 0.92786E-03 Markov E=    -400.5985549     t=   539732.2
Qu     131669 E=     -388.9174617320 steps=  718 RMS= 0.90070E-03 Markov E=    -400.5985549     t=   539734.9
Qu     131670 E=     -396.3421512987 steps=  424 RMS= 0.91626E-03 Markov E=    -400.5985549     t=   539736.2
Qu     131671 E=     -401.7975418045 steps=  883 RMS= 0.99795E-03 Markov E=    -400.5985549     t=   539739.9
Qu     131672 E=     -401.7749433610 steps=  649 RMS= 0.85821E-03 Markov E=    -401.7975418     t=   539742.2
Qu     131673 E=     -378.1546346598 steps=  968 RMS= 0.93105E-03 Markov E=    -401.7749434     t=   539746.3
Qu     131674 E=     -396.8357238600 steps=  660 RMS= 0.92672E-03 Markov E=    -401.7749434     t=   539748.8
Qu     131675 E=   149992.4511009740 steps= 4905 RMS= 0.76767E-03 Markov E=    -401.7749434     t=   539774.0
Qu     131676 E=     -401.7917666239 steps=  675 RMS= 0.98988E-03 Markov E=    -401.7749434     t=   539776.5
Qu     131677 E=     -396.8358617678 steps=  552 RMS= 0.74667E-03 Markov E=    -401.7917666     t=   539778.4
Qu     131678 E=   405254.1006047759 steps= 9980 RMS= 0.61492E-03 Markov E=    -401.7917666     t=   539831.9
Qu     131679 E=     -400.6061580527 steps=  917 RMS= 0.61178E-03 Markov E=    -401.7917666     t=   539835.7
Qu     131680 E=     2101.8274313942 steps=  810 RMS= 0.93499E-03 Markov E=    -401.7917666     t=   539838.9
Qu     131681 E=     -396.8357053962 steps=  599 RMS= 0.58978E-03 Markov E=    -401.7917666     t=   539841.1
Qu     131682 E=     -386.1887874825 steps=  790 RMS= 0.79601E-03 Markov E=    -401.7917666     t=   539844.0
Qu     131683 E=     -396.8357305882 steps=  465 RMS= 0.98840E-03 Markov E=    -401.7917666     t=   539845.5
Qu     131684 E=     -396.8564587556 steps=  646 RMS= 0.96516E-03 Markov E=    -401.7917666     t=   539847.8
Qu     131685 E=     -401.8555313198 steps=  731 RMS= 0.73774E-03 Markov E=    -401.7917666     t=   539850.7
Qu     131686 E=   145918.0737082038 steps= 5421 RMS= 0.99437E-03 Markov E=    -401.8555313     t=   539878.6
Qu     131687 E=     -401.8107900107 steps=  614 RMS= 0.84603E-03 Markov E=    -401.8555313     t=   539880.8
Qu     131688 E=     -401.7917175935 steps=  632 RMS= 0.90215E-03 Markov E=    -401.8107900     t=   539883.1
Qu     131689 E=     -401.7917530024 steps=  592 RMS= 0.95221E-03 Markov E=    -401.7917176     t=   539885.3
Qu     131690 E=     -390.5852640765 steps=  604 RMS= 0.88705E-03 Markov E=    -401.7917530     t=   539887.4
Qu     131691 E=     -384.8690928054 steps=  835 RMS= 0.86820E-03 Markov E=    -401.7917530     t=   539890.8
Qu     131692 E=     -401.7917737287 steps=  674 RMS= 0.96119E-03 Markov E=    -401.7917530     t=   539893.4
Qu     131693 E=     -392.9738003278 steps=  738 RMS= 0.93465E-03 Markov E=    -401.7917737     t=   539896.1
Qu     131694 E=     -398.6863473666 steps=  866 RMS= 0.69848E-03 Markov E=    -401.7917737     t=   539899.8
Qu     131695 E=     -401.7917843109 steps=  391 RMS= 0.80234E-03 Markov E=    -401.7917737     t=   539900.9
Qu     131696 E=     3326.3432006119 steps=  858 RMS= 0.95043E-03 Markov E=    -401.7917843     t=   539904.4
Qu     131697 E=     -401.7916894496 steps=  634 RMS= 0.82690E-03 Markov E=    -401.7917843     t=   539906.7
Qu     131698 E=     -401.7917990999 steps=  684 RMS= 0.99674E-03 Markov E=    -401.7916894     t=   539909.3
Qu     131699 E=     -386.3635334786 steps=  874 RMS= 0.89935E-03 Markov E=    -401.7917991     t=   539913.0
Qu     131700 E=     -400.4203351567 steps=  721 RMS= 0.96320E-03 Markov E=    -401.7917991     t=   539915.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     131701 E=     -390.2989114643 steps=  516 RMS= 0.80363E-03 Markov E=    -400.4203352     t=   539917.6
Qu     131702 E=     -400.8287169567 steps=  795 RMS= 0.98484E-03 Markov E=    -400.4203352     t=   539920.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131703  did not converge
Qu     131703 E=     2101.0514348559 steps=  994 RMS= 0.17434E-01 Markov E=    -400.8287170     t=   539925.1
Qu     131704 E=     -399.8722445342 steps=  692 RMS= 0.93172E-03 Markov E=    -400.8287170     t=   539927.7
Qu     131705 E=     -400.8287059689 steps=  872 RMS= 0.74524E-03 Markov E=    -400.8287170     t=   539931.3
Qu     131706 E=     -398.6186514744 steps=  672 RMS= 0.82518E-03 Markov E=    -400.8287060     t=   539933.9
Qu     131707 E=   145918.6443183479 steps= 4665 RMS= 0.73856E-03 Markov E=    -400.8287060     t=   539958.1
Qu     131708 E=     -400.8287285510 steps=  625 RMS= 0.99025E-03 Markov E=    -400.8287060     t=   539960.4
Qu     131709 E=     -396.5793783803 steps=  698 RMS= 0.75499E-03 Markov E=    -400.8287286     t=   539963.2
Qu     131710 E=     -398.6070963205 steps=  882 RMS= 0.64533E-03 Markov E=    -400.8287286     t=   539966.8
Qu     131711 E=     -387.9192663677 steps=  519 RMS= 0.88791E-03 Markov E=    -400.8287286     t=   539968.5
Qu     131712 E=     -378.4094435579 steps=  863 RMS= 0.75189E-03 Markov E=    -400.8287286     t=   539972.0
WARNING - Quench  131713  did not converge
Qu     131713 E=  1459926.5984648400 steps=10000 RMS=  1.9627     Markov E=    -400.8287286     t=   540024.9
Qu     131714 E=     -390.6029842245 steps= 1198 RMS= 0.62012E-03 Markov E=    -400.8287286     t=   540030.1
Qu     131715 E=     -392.6804284639 steps=  718 RMS= 0.78820E-03 Markov E=    -400.8287286     t=   540032.8
Qu     131716 E=     -401.2728339805 steps=  634 RMS= 0.86660E-03 Markov E=    -400.8287286     t=   540035.2
Qu     131717 E=     -399.7663148474 steps=  810 RMS= 0.95889E-03 Markov E=    -401.2728340     t=   540038.4
Qu     131718 E=     -402.3502820690 steps=  874 RMS= 0.80788E-03 Markov E=    -401.2728340     t=   540041.9
Qu     131719 E=     -397.6936858036 steps=  830 RMS= 0.99467E-03 Markov E=    -402.3502821     t=   540045.1
Qu     131720 E=     -402.8021827145 steps=  526 RMS= 0.98355E-03 Markov E=    -402.3502821     t=   540046.9
WARNING - Quench  131721  did not converge
Qu     131721 E=   947806.4079437098 steps=10000 RMS=  2.8684     Markov E=    -402.8021827     t=   540099.8
Qu     131722 E=     -402.7312986048 steps=  526 RMS= 0.80496E-03 Markov E=    -402.8021827     t=   540101.6
Qu     131723 E=     -397.9206057070 steps=  378 RMS= 0.87660E-03 Markov E=    -402.7312986     t=   540102.6
Qu     131724 E=     -394.6191288928 steps=  718 RMS= 0.88525E-03 Markov E=    -402.7312986     t=   540105.4
Qu     131725 E=     -402.7366768962 steps=  504 RMS= 0.98876E-03 Markov E=    -402.7312986     t=   540107.1
Qu     131726 E=     -401.0935338271 steps=  422 RMS= 0.99567E-03 Markov E=    -402.7366769     t=   540108.3
Qu     131727 E=     -400.4956048106 steps=  514 RMS= 0.99868E-03 Markov E=    -401.0935338     t=   540110.1
Qu     131728 E=     -399.1649492737 steps=  570 RMS= 0.99900E-03 Markov E=    -400.4956048     t=   540112.1
Qu     131729 E=     -399.1649844173 steps=  451 RMS= 0.96374E-03 Markov E=    -399.1649493     t=   540113.6
Qu     131730 E=     -400.1633600396 steps=  765 RMS= 0.86624E-03 Markov E=    -399.1649844     t=   540116.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131731  did not converge
Qu     131731 E=     1557.3271796025 steps=  998 RMS=  5.8104     Markov E=    -400.1633600     t=   540120.8
Qu     131732 E=     -400.2227627470 steps=  944 RMS= 0.82678E-03 Markov E=    -400.1633600     t=   540125.0
Qu     131733 E=   148769.6409462706 steps= 5387 RMS= 0.93265E-03 Markov E=    -400.2227627     t=   540153.5
Qu     131734 E=     -400.2229555611 steps=  718 RMS= 0.96589E-03 Markov E=    -400.2227627     t=   540156.3
Qu     131735 E=     -388.8886129590 steps=  619 RMS= 0.94830E-03 Markov E=    -400.2229556     t=   540158.7
Qu     131736 E=     -400.2203247625 steps=  754 RMS= 0.83596E-03 Markov E=    -400.2229556     t=   540161.6
Qu     131737 E=     -400.1683187489 steps=  569 RMS= 0.87701E-03 Markov E=    -400.2203248     t=   540163.7
Qu     131738 E=     -398.9157552565 steps=  978 RMS= 0.57801E-03 Markov E=    -400.1683187     t=   540167.8
Qu     131739 E=     -396.5656636979 steps=  856 RMS= 0.86713E-03 Markov E=    -398.9157553     t=   540171.3
Qu     131740 E=     -397.8084930268 steps=  881 RMS= 0.94156E-03 Markov E=    -398.9157553     t=   540174.9
Qu     131741 E=     -398.3144010041 steps=  647 RMS= 0.85865E-03 Markov E=    -397.8084930     t=   540177.4
Qu     131742 E=     -398.3221350376 steps=  873 RMS= 0.86764E-03 Markov E=    -398.3144010     t=   540180.9
Qu     131743 E=     -398.3141147343 steps=  667 RMS= 0.70699E-03 Markov E=    -398.3221350     t=   540183.4
Qu     131744 E=     -397.6688639342 steps=  525 RMS= 0.97996E-03 Markov E=    -398.3141147     t=   540185.2
Qu     131745 E=     -397.6688893096 steps=  566 RMS= 0.97321E-03 Markov E=    -397.6688639     t=   540187.2
Qu     131746 E=     -398.3139468029 steps=  936 RMS= 0.82857E-03 Markov E=    -397.6688893     t=   540190.9
Qu     131747 E=     -398.3163681296 steps=  669 RMS= 0.89584E-03 Markov E=    -398.3139468     t=   540193.4
Qu     131748 E=     -398.1358477904 steps=  782 RMS= 0.96356E-03 Markov E=    -398.3163681     t=   540196.5
Qu     131749 E=     -384.1611160349 steps=  750 RMS= 0.87906E-03 Markov E=    -398.3163681     t=   540199.5
Qu     131750 E=     -399.4490646430 steps=  793 RMS= 0.59457E-03 Markov E=    -398.3163681     t=   540202.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     131751 E=     -390.1647425587 steps=  804 RMS= 0.91462E-03 Markov E=    -399.4490646     t=   540205.8
Qu     131752 E=     -399.4435637079 steps=  786 RMS= 0.98223E-03 Markov E=    -399.4490646     t=   540209.0
Qu     131753 E=     -398.9252710715 steps=  733 RMS= 0.97234E-03 Markov E=    -399.4435637     t=   540211.8
Qu     131754 E=     -397.1257340765 steps=  670 RMS= 0.53771E-03 Markov E=    -398.9252711     t=   540214.3
Qu     131755 E=     -397.5865543254 steps=  658 RMS= 0.99167E-03 Markov E=    -398.9252711     t=   540216.8
Qu     131756 E=     -398.9164074936 steps=  488 RMS= 0.98323E-03 Markov E=    -398.9252711     t=   540218.4
Qu     131757 E=     -398.6140416110 steps=  461 RMS= 0.92907E-03 Markov E=    -398.9164075     t=   540219.8
Qu     131758 E=     -386.4710800497 steps=  725 RMS= 0.89769E-03 Markov E=    -398.6140416     t=   540222.7
Qu     131759 E=     -395.2416665257 steps=  777 RMS= 0.93968E-03 Markov E=    -398.6140416     t=   540225.8
Qu     131760 E=     -396.1178971520 steps=  658 RMS= 0.90199E-03 Markov E=    -398.6140416     t=   540228.3
Qu     131761 E=     -380.3368275141 steps=  837 RMS= 0.81561E-03 Markov E=    -398.6140416     t=   540231.8
Qu     131762 E=     -382.6020776955 steps=  759 RMS= 0.87453E-03 Markov E=    -398.6140416     t=   540234.8
Qu     131763 E=     -393.4264482254 steps= 1300 RMS= 0.83401E-03 Markov E=    -398.6140416     t=   540240.7
Qu     131764 E=     -392.2142396000 steps=  489 RMS= 0.68036E-03 Markov E=    -398.6140416     t=   540242.3
Qu     131765 E=     -397.9459227244 steps=  646 RMS= 0.65860E-03 Markov E=    -398.6140416     t=   540244.7
Qu     131766 E=     -395.2361061966 steps=  603 RMS= 0.76049E-03 Markov E=    -398.6140416     t=   540246.9
Qu     131767 E=     -398.6140909180 steps=  612 RMS= 0.84062E-03 Markov E=    -398.6140416     t=   540249.2
Qu     131768 E=     -392.0648347668 steps=  946 RMS= 0.97820E-03 Markov E=    -398.6140909     t=   540253.2
Qu     131769 E=     -398.6139734789 steps=  411 RMS= 0.98131E-03 Markov E=    -398.6140909     t=   540254.4
Qu     131770 E=     -389.3665710625 steps=  675 RMS= 0.94791E-03 Markov E=    -398.6139735     t=   540257.1
Qu     131771 E=     -398.6142717195 steps=  548 RMS= 0.95205E-03 Markov E=    -398.6139735     t=   540259.0
Qu     131772 E=     -398.2894083017 steps=  770 RMS= 0.89388E-03 Markov E=    -398.6142717     t=   540262.0
Qu     131773 E=     -384.1240906987 steps=  831 RMS= 0.65182E-03 Markov E=    -398.2894083     t=   540265.3
Qu     131774 E=     -398.3156396136 steps=  717 RMS= 0.95586E-03 Markov E=    -398.2894083     t=   540268.2
Qu     131775 E=     -393.6665308758 steps=  782 RMS= 0.93697E-03 Markov E=    -398.3156396     t=   540271.4
Qu     131776 E=     -392.6804042149 steps=  636 RMS= 0.97352E-03 Markov E=    -393.6665309     t=   540273.8
Qu     131777 E=     -392.6399861881 steps=  541 RMS= 0.88207E-03 Markov E=    -393.6665309     t=   540275.7
Qu     131778 E=     -384.7006266251 steps=  739 RMS= 0.64191E-03 Markov E=    -393.6665309     t=   540278.5
Qu     131779 E=     -381.5453964453 steps=  780 RMS= 0.96307E-03 Markov E=    -393.6665309     t=   540281.4
Qu     131780 E=     -392.4307070762 steps=  486 RMS= 0.98726E-03 Markov E=    -393.6665309     t=   540283.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131781  did not converge
Qu     131781 E=   149691.0680053348 steps= 3800 RMS= 0.67112     Markov E=    -393.6665309     t=   540303.0
Qu     131782 E=     -393.6265419357 steps=  896 RMS= 0.96673E-03 Markov E=    -393.6665309     t=   540306.5
Qu     131783 E=     -383.4759586600 steps=  813 RMS= 0.89515E-03 Markov E=    -393.6265419     t=   540309.7
Qu     131784 E=     -383.7437446691 steps=  557 RMS= 0.90242E-03 Markov E=    -393.6265419     t=   540311.7
Qu     131785 E=     -389.5882318038 steps= 1026 RMS= 0.83699E-03 Markov E=    -393.6265419     t=   540316.0
Qu     131786 E=     -386.2447067597 steps=  988 RMS= 0.97204E-03 Markov E=    -393.6265419     t=   540320.2
Qu     131787 E=     -391.1895771971 steps=  809 RMS= 0.67113E-03 Markov E=    -393.6265419     t=   540323.5
Qu     131788 E=     -393.6915326280 steps=  747 RMS= 0.99342E-03 Markov E=    -393.6265419     t=   540326.5
Qu     131789 E=     -380.5825226840 steps=  847 RMS= 0.80504E-03 Markov E=    -393.6915326     t=   540330.0
WARNING - Quench  131790  did not converge
Qu     131790 E=   427962.2502591514 steps=10000 RMS= 0.28545     Markov E=    -393.6915326     t=   540382.6
Qu     131791 E=     -393.1532820945 steps=  523 RMS= 0.97890E-03 Markov E=    -393.6915326     t=   540384.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131792  did not converge
Qu     131792 E=     -385.7668115379 steps=  991 RMS= 0.10366E-01 Markov E=    -393.1532821     t=   540388.5
Qu     131793 E=     -389.1039243043 steps=  840 RMS= 0.78626E-03 Markov E=    -393.1532821     t=   540391.9
Qu     131794 E=     -392.5704605035 steps=  560 RMS= 0.81559E-03 Markov E=    -393.1532821     t=   540393.9
Qu     131795 E=     -393.1532784007 steps=  435 RMS= 0.92294E-03 Markov E=    -393.1532821     t=   540395.2
Qu     131796 E=     -384.1765475548 steps=  823 RMS= 0.97214E-03 Markov E=    -393.1532784     t=   540398.6
Qu     131797 E=     2973.1059682490 steps=  737 RMS= 0.94292E-03 Markov E=    -393.1532784     t=   540401.6
Qu     131798 E=     -391.9056074019 steps=  766 RMS= 0.97696E-03 Markov E=    -393.1532784     t=   540404.6
Qu     131799 E=     -384.6094003533 steps=  718 RMS= 0.55539E-03 Markov E=    -391.9056074     t=   540407.3
Qu     131800 E=     -391.9168341829 steps=  601 RMS= 0.68880E-03 Markov E=    -391.9056074     t=   540409.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
WARNING - Quench  131801  did not converge
Qu     131801 E=  1442207.1461191220 steps=10000 RMS=  1.6916     Markov E=    -391.9168342     t=   540461.6
Qu     131802 E=     -384.9269506674 steps=  736 RMS= 0.92732E-03 Markov E=    -391.9168342     t=   540464.4
Qu     131803 E=     -391.0380770705 steps=  887 RMS= 0.99087E-03 Markov E=    -391.9168342     t=   540468.0
Qu     131804 E=     -389.6717259823 steps=  702 RMS= 0.80266E-03 Markov E=    -391.9168342     t=   540470.6
Qu     131805 E=     -392.6753869751 steps=  707 RMS= 0.87538E-03 Markov E=    -391.9168342     t=   540473.4
Qu     131806 E=     -393.1439704301 steps=  709 RMS= 0.97583E-03 Markov E=    -392.6753870     t=   540476.1
Qu     131807 E=     -386.6464755004 steps=  744 RMS= 0.82004E-03 Markov E=    -393.1439704     t=   540479.0
WARNING - Quench  131808  did not converge
Qu     131808 E=   971165.6274722454 steps=10000 RMS= 0.81788     Markov E=    -393.1439704     t=   540531.1
Qu     131809 E=     -379.5832986226 steps=  704 RMS= 0.72345E-03 Markov E=    -393.1439704     t=   540533.7
Qu     131810 E=     -393.0655743802 steps=  716 RMS= 0.35626E-03 Markov E=    -393.1439704     t=   540536.4
Qu     131811 E=     -393.0151496880 steps=  445 RMS= 0.95009E-03 Markov E=    -393.0655744     t=   540537.8
Qu     131812 E=     -385.8417595689 steps=  673 RMS= 0.92540E-03 Markov E=    -393.0151497     t=   540540.3
Qu     131813 E=     -384.8524828669 steps=  662 RMS= 0.93199E-03 Markov E=    -393.0151497     t=   540542.7
Qu     131814 E=     -393.0266298942 steps=  504 RMS= 0.82154E-03 Markov E=    -393.0151497     t=   540544.4
Qu     131815 E=     -382.6500993218 steps=  643 RMS= 0.96857E-03 Markov E=    -393.0266299     t=   540546.7
Qu     131816 E=     -383.0775412302 steps=  847 RMS= 0.85411E-03 Markov E=    -393.0266299     t=   540550.0
Qu     131817 E=     -392.5795570690 steps=  830 RMS= 0.92562E-03 Markov E=    -393.0266299     t=   540553.4
Qu     131818 E=     -376.1284693996 steps=  828 RMS= 0.95124E-03 Markov E=    -393.0266299     t=   540556.7
Qu     131819 E=     -393.3615535601 steps=  863 RMS= 0.80743E-03 Markov E=    -393.0266299     t=   540560.2
WARNING - Quench  131820  did not converge
Qu     131820 E=   969213.7245062785 steps=10000 RMS=  8.3311     Markov E=    -393.3615536     t=   540612.2
Qu     131821 E=     2977.3083694481 steps=  719 RMS= 0.96006E-03 Markov E=    -393.3615536     t=   540615.0
Qu     131822 E=     -385.3365517706 steps=  547 RMS= 0.64113E-03 Markov E=    -393.3615536     t=   540616.9
Qu     131823 E=     -384.7488289731 steps=  732 RMS= 0.90278E-03 Markov E=    -393.3615536     t=   540619.6
Qu     131824 E=     -392.2533033736 steps=  719 RMS= 0.87235E-03 Markov E=    -393.3615536     t=   540622.4
Qu     131825 E=     -393.0281346754 steps=  488 RMS= 0.93152E-03 Markov E=    -393.3615536     t=   540623.9
Qu     131826 E=     -385.5880405321 steps=  635 RMS= 0.97634E-03 Markov E=    -393.0281347     t=   540626.3
Qu     131827 E=     -391.0226639396 steps=  514 RMS= 0.68903E-03 Markov E=    -393.0281347     t=   540628.0
Qu     131828 E=     -383.5324569143 steps=  521 RMS= 0.92887E-03 Markov E=    -391.0226639     t=   540629.8
Qu     131829 E=     -384.1418554114 steps=  566 RMS= 0.79447E-03 Markov E=    -391.0226639     t=   540631.8
Qu     131830 E=     -374.2383484397 steps=  501 RMS= 0.89258E-03 Markov E=    -391.0226639     t=   540633.5
Qu     131831 E=     -388.6647293672 steps=  683 RMS= 0.72197E-03 Markov E=    -391.0226639     t=   540636.1
Qu     131832 E=     -388.6647991821 steps=  517 RMS= 0.95128E-03 Markov E=    -388.6647294     t=   540637.8
Qu     131833 E=     -386.6757883080 steps=  971 RMS= 0.90823E-03 Markov E=    -388.6647992     t=   540642.0
Qu     131834 E=     -390.9061671207 steps=  651 RMS= 0.71140E-03 Markov E=    -388.6647992     t=   540644.6
Qu     131835 E=     -386.8771895435 steps=  766 RMS= 0.99906E-03 Markov E=    -390.9061671     t=   540647.7
Qu     131836 E=     -368.9511132367 steps=  803 RMS= 0.69323E-03 Markov E=    -390.9061671     t=   540650.8
Qu     131837 E=     -373.3074562190 steps= 1036 RMS= 0.92160E-03 Markov E=    -390.9061671     t=   540655.1
Qu     131838 E=     -393.5868577301 steps=  873 RMS= 0.99466E-03 Markov E=    -390.9061671     t=   540658.8
Qu     131839 E=     -386.3401867210 steps=  648 RMS= 0.92920E-03 Markov E=    -393.5868577     t=   540661.2
Qu     131840 E=     -387.3093017213 steps=  840 RMS= 0.84548E-03 Markov E=    -393.5868577     t=   540664.6
Qu     131841 E=     -387.5432516952 steps=  568 RMS= 0.99118E-03 Markov E=    -393.5868577     t=   540666.7
Qu     131842 E=     -383.9486192974 steps=  829 RMS= 0.81708E-03 Markov E=    -393.5868577     t=   540669.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131843  did not converge
Qu     131843 E=     -392.6315862395 steps=  993 RMS= 0.32842E-01 Markov E=    -393.5868577     t=   540674.1
Qu     131844 E=     -373.5683891880 steps=  485 RMS= 0.92744E-03 Markov E=    -393.5868577     t=   540675.7
Qu     131845 E=     -393.5868590013 steps=  719 RMS= 0.89674E-03 Markov E=    -393.5868577     t=   540678.5
Qu     131846 E=     -393.6730513110 steps=  839 RMS= 0.76603E-03 Markov E=    -393.5868590     t=   540682.0
Qu     131847 E=     -386.2890998004 steps=  574 RMS= 0.76544E-03 Markov E=    -393.6730513     t=   540684.1
Qu     131848 E=     -387.9646261256 steps=  581 RMS= 0.77494E-03 Markov E=    -393.6730513     t=   540686.2
Qu     131849 E=     -380.7026289442 steps= 1306 RMS= 0.76130E-03 Markov E=    -393.6730513     t=   540691.9
Qu     131850 E=     -391.5222340802 steps=  687 RMS= 0.75264E-03 Markov E=    -393.6730513     t=   540694.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     131851 E=     -390.9173884823 steps=  785 RMS= 0.63658E-03 Markov E=    -391.5222341     t=   540697.9
Qu     131852 E=     -391.6181123383 steps=  706 RMS= 0.96207E-03 Markov E=    -390.9173885     t=   540700.7
Qu     131853 E=     -391.1455099726 steps=  585 RMS= 0.94155E-03 Markov E=    -391.6181123     t=   540702.9
Qu     131854 E=     -385.5262006831 steps=  652 RMS= 0.80772E-03 Markov E=    -391.1455100     t=   540705.3
Qu     131855 E=     -388.3366080785 steps=  994 RMS= 0.63667E-03 Markov E=    -391.1455100     t=   540709.7
Qu     131856 E=     -387.6567979571 steps=  870 RMS= 0.65207E-03 Markov E=    -391.1455100     t=   540713.2
WARNING - Quench  131857  did not converge
Qu     131857 E=  1771319.7426693440 steps=10000 RMS=  1.0721     Markov E=    -391.1455100     t=   540769.2
Qu     131858 E=     -382.3763352197 steps=  772 RMS= 0.73045E-03 Markov E=    -391.1455100     t=   540772.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131859  did not converge
Qu     131859 E=     -388.5037677488 steps=  989 RMS= 0.11544     Markov E=    -391.1455100     t=   540776.7
Qu     131860 E=     -377.6945943163 steps=  743 RMS= 0.77540E-03 Markov E=    -391.1455100     t=   540779.6
Qu     131861 E=     -388.8147185542 steps=  452 RMS= 0.98400E-03 Markov E=    -391.1455100     t=   540781.0
Qu     131862 E=     -389.0992510794 steps=  573 RMS= 0.95930E-03 Markov E=    -391.1455100     t=   540783.1
Qu     131863 E=     -389.6165389640 steps=  928 RMS= 0.65849E-03 Markov E=    -389.0992511     t=   540787.1
Qu     131864 E=     -383.0986489822 steps= 1234 RMS= 0.96853E-03 Markov E=    -389.6165390     t=   540792.7
Qu     131865 E=     -395.5406592947 steps=  661 RMS= 0.89522E-03 Markov E=    -389.6165390     t=   540795.1
Qu     131866 E=     -378.9359932725 steps=  956 RMS= 0.99968E-03 Markov E=    -395.5406593     t=   540799.1
Qu     131867 E=     -392.4123180061 steps=  887 RMS= 0.75145E-03 Markov E=    -395.5406593     t=   540802.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131868  did not converge
Qu     131868 E=     -388.5086797292 steps=  986 RMS= 0.32896     Markov E=    -392.4123180     t=   540807.1
Qu     131869 E=     -387.8935425617 steps=  701 RMS= 0.81482E-03 Markov E=    -392.4123180     t=   540809.8
Qu     131870 E=     -385.2087104779 steps= 1065 RMS= 0.74728E-03 Markov E=    -392.4123180     t=   540814.3
Qu     131871 E=     -390.8786353179 steps=  820 RMS= 0.98508E-03 Markov E=    -392.4123180     t=   540817.7
Qu     131872 E=     -371.0526344077 steps=  657 RMS= 0.85211E-03 Markov E=    -390.8786353     t=   540820.2
Qu     131873 E=     -377.9580685635 steps=  869 RMS= 0.86283E-03 Markov E=    -390.8786353     t=   540823.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131874  did not converge
Qu     131874 E=     -380.1582053829 steps=  995 RMS= 0.52664E-01 Markov E=    -390.8786353     t=   540827.9
Qu     131875 E=     -389.3789406608 steps=  407 RMS= 0.80458E-03 Markov E=    -390.8786353     t=   540829.2
Qu     131876 E=     -391.5195392116 steps= 1062 RMS= 0.96502E-03 Markov E=    -390.8786353     t=   540833.8
Qu     131877 E=     -376.9353774295 steps=  447 RMS= 0.93858E-03 Markov E=    -391.5195392     t=   540835.2
Qu     131878 E=     -390.7247082565 steps=  581 RMS= 0.99197E-03 Markov E=    -391.5195392     t=   540837.3
Qu     131879 E=     -391.5253453797 steps=  840 RMS= 0.95958E-03 Markov E=    -391.5195392     t=   540840.8
Qu     131880 E=     -377.2839673171 steps=  553 RMS= 0.99848E-03 Markov E=    -391.5253454     t=   540842.8
Qu     131881 E=     -387.5721585212 steps=  791 RMS= 0.78497E-03 Markov E=    -391.5253454     t=   540845.9
Qu     131882 E=     -396.2560923157 steps=  567 RMS= 0.99243E-03 Markov E=    -391.5253454     t=   540847.9
Qu     131883 E=     -393.6080643650 steps=  402 RMS= 0.95072E-03 Markov E=    -396.2560923     t=   540849.1
Qu     131884 E=     3251.8609732154 steps= 1107 RMS= 0.97932E-03 Markov E=    -396.2560923     t=   540854.0
Qu     131885 E=     -379.2126474217 steps=  850 RMS= 0.94022E-03 Markov E=    -396.2560923     t=   540857.5
Qu     131886 E=     -390.3657241320 steps=  620 RMS= 0.89739E-03 Markov E=    -396.2560923     t=   540859.7
Qu     131887 E=     -396.0079806883 steps=  881 RMS= 0.64491E-03 Markov E=    -396.2560923     t=   540863.4
Qu     131888 E=     -375.6768187610 steps=  872 RMS= 0.93940E-03 Markov E=    -396.2560923     t=   540866.9
Qu     131889 E=     -386.9515370359 steps=  836 RMS= 0.93389E-03 Markov E=    -396.2560923     t=   540870.3
Qu     131890 E=     -386.2451042267 steps=  598 RMS= 0.99663E-03 Markov E=    -396.2560923     t=   540872.4
Qu     131891 E=     -374.6353267958 steps=  793 RMS= 0.92927E-03 Markov E=    -396.2560923     t=   540875.6
Qu     131892 E=     -398.2268806531 steps=  495 RMS= 0.88473E-03 Markov E=    -396.2560923     t=   540877.2
Qu     131893 E=     -384.4235069469 steps=  829 RMS= 0.80965E-03 Markov E=    -398.2268807     t=   540880.5
Qu     131894 E=     -383.8246388789 steps=  741 RMS= 0.92707E-03 Markov E=    -398.2268807     t=   540883.4
Qu     131895 E=     -371.1894576941 steps=  568 RMS= 0.94347E-03 Markov E=    -398.2268807     t=   540885.5
Qu     131896 E=   147616.3950065813 steps= 5753 RMS= 0.87678E-03 Markov E=    -398.2268807     t=   540916.1
Qu     131897 E=     -386.9344901358 steps=  536 RMS= 0.92970E-03 Markov E=    -398.2268807     t=   540917.9
Qu     131898 E=     -395.3223421864 steps=  780 RMS= 0.99185E-03 Markov E=    -398.2268807     t=   540921.1
Qu     131899 E=     -381.3757967212 steps=  601 RMS= 0.86101E-03 Markov E=    -398.2268807     t=   540923.4
Qu     131900 E=     -394.0308696845 steps=  707 RMS= 0.85114E-03 Markov E=    -398.2268807     t=   540926.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
WARNING - Quench  131901  did not converge
Qu     131901 E=  1930794.9555403740 steps=10000 RMS=  1.1755     Markov E=    -398.2268807     t=   540979.0
WARNING - Quench  131902  did not converge
Qu     131902 E=  3473744.7063714440 steps=10000 RMS=  3.0916     Markov E=    -398.2268807     t=   541030.4
Qu     131903 E=     -373.5077638839 steps=  996 RMS= 0.72519E-03 Markov E=    -398.2268807     t=   541034.5
Qu     131904 E=     -379.7070254989 steps=  987 RMS= 0.81186E-03 Markov E=    -398.2268807     t=   541038.6
Qu     131905 E=     -383.8523481919 steps=  624 RMS= 0.97677E-03 Markov E=    -398.2268807     t=   541040.9
WARNING - Quench  131906  did not converge
Qu     131906 E=  1030231.7445378930 steps=10000 RMS=  3.9374     Markov E=    -398.2268807     t=   541094.0
WARNING - Quench  131907  did not converge
Qu     131907 E=  1050039.0037651140 steps=10000 RMS= 0.99830     Markov E=    -398.2268807     t=   541145.9
Qu     131908 E=     -387.3029862829 steps=  572 RMS= 0.98716E-03 Markov E=    -398.2268807     t=   541147.9
Qu     131909 E=     -387.9954821577 steps=  497 RMS= 0.99824E-03 Markov E=    -398.2268807     t=   541149.6
Qu     131910 E=     -398.2328052747 steps=  849 RMS= 0.96771E-03 Markov E=    -398.2268807     t=   541153.1
Qu     131911 E=     -389.1052121762 steps= 1178 RMS= 0.79224E-03 Markov E=    -398.2328053     t=   541158.3
Qu     131912 E=     -398.2268742755 steps=  438 RMS= 0.96502E-03 Markov E=    -398.2328053     t=   541159.6
Qu     131913 E=     -373.9638338147 steps=  996 RMS= 0.85445E-03 Markov E=    -398.2268743     t=   541163.9
Qu     131914 E=     -398.2239913259 steps=  579 RMS= 0.71316E-03 Markov E=    -398.2268743     t=   541166.0
Qu     131915 E=     -398.1984660056 steps=  659 RMS= 0.99978E-03 Markov E=    -398.2239913     t=   541168.5
Qu     131916 E=     -398.2268911070 steps=  486 RMS= 0.94747E-03 Markov E=    -398.1984660     t=   541170.1
Qu     131917 E=     -375.9400819198 steps=  800 RMS= 0.99143E-03 Markov E=    -398.2268911     t=   541173.3
Qu     131918 E=     -398.2268590258 steps=  701 RMS= 0.85137E-03 Markov E=    -398.2268911     t=   541176.0
Qu     131919 E=     -393.4374165169 steps=  465 RMS= 0.85660E-03 Markov E=    -398.2268590     t=   541177.5
Qu     131920 E=     -398.3245885292 steps=  678 RMS= 0.84914E-03 Markov E=    -398.2268590     t=   541180.1
Qu     131921 E=     -386.0625101253 steps=  940 RMS= 0.95401E-03 Markov E=    -398.3245885     t=   541184.0
WARNING - Quench  131922  did not converge
Qu     131922 E=   405250.1928782074 steps=10000 RMS=  1.2395     Markov E=    -398.3245885     t=   541237.0
Qu     131923 E=     2986.2599690903 steps=  927 RMS= 0.85984E-03 Markov E=    -398.3245885     t=   541240.9
Qu     131924 E=     -380.0007380893 steps=  819 RMS= 0.71839E-03 Markov E=    -398.3245885     t=   541244.2
Qu     131925 E=     -379.1058840060 steps=  851 RMS= 0.83607E-03 Markov E=    -398.3245885     t=   541247.7
Qu     131926 E=     -395.2257907571 steps=  461 RMS= 0.92379E-03 Markov E=    -398.3245885     t=   541249.2
Qu     131927 E=     -389.5986956839 steps=  612 RMS= 0.53185E-03 Markov E=    -395.2257908     t=   541251.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131928  did not converge
Qu     131928 E=     3316.7239035284 steps=  995 RMS= 0.37492E-01 Markov E=    -395.2257908     t=   541255.6
Qu     131929 E=     -385.7198281381 steps=  762 RMS= 0.85698E-03 Markov E=    -395.2257908     t=   541258.6
Qu     131930 E=     -393.6668514427 steps=  698 RMS= 0.80967E-03 Markov E=    -395.2257908     t=   541261.3
Qu     131931 E=     -378.6391788627 steps=  612 RMS= 0.93864E-03 Markov E=    -395.2257908     t=   541263.6
Qu     131932 E=     -395.2346721665 steps=  523 RMS= 0.79409E-03 Markov E=    -395.2257908     t=   541265.4
Qu     131933 E=     -380.0917783612 steps=  479 RMS= 0.98261E-03 Markov E=    -395.2346722     t=   541267.0
WARNING - Quench  131934  did not converge
Qu     131934 E=  1930793.6558333670 steps=10000 RMS=  2.9945     Markov E=    -395.2346722     t=   541319.5
Qu     131935 E=     -390.0975331132 steps=  705 RMS= 0.87279E-03 Markov E=    -395.2346722     t=   541322.2
Qu     131936 E=     -395.2335049433 steps=  738 RMS= 0.96097E-03 Markov E=    -395.2346722     t=   541325.2
Qu     131937 E=     -393.6665466004 steps=  591 RMS= 0.78553E-03 Markov E=    -395.2335049     t=   541327.3
Qu     131938 E=     -375.7502793906 steps=  639 RMS= 0.71213E-03 Markov E=    -395.2335049     t=   541329.7
Qu     131939 E=     -374.0796630882 steps=  836 RMS= 0.94964E-03 Markov E=    -395.2335049     t=   541333.1
Qu     131940 E=     -395.2253610260 steps=  522 RMS= 0.97149E-03 Markov E=    -395.2335049     t=   541334.9
Qu     131941 E=     -336.9399054187 steps=  754 RMS= 0.96538E-03 Markov E=    -395.2253610     t=   541337.8
Qu     131942 E=     -398.2271860639 steps=  648 RMS= 0.71873E-03 Markov E=    -395.2253610     t=   541340.3
Qu     131943 E=     -392.5581247834 steps=  678 RMS= 0.99414E-03 Markov E=    -398.2271861     t=   541342.9
Qu     131944 E=     -398.2268620295 steps=  709 RMS= 0.95738E-03 Markov E=    -398.2271861     t=   541345.7
Qu     131945 E=     -398.2271400577 steps=  643 RMS= 0.94333E-03 Markov E=    -398.2268620     t=   541348.1
Qu     131946 E=     -389.5042231523 steps=  835 RMS= 0.67779E-03 Markov E=    -398.2271401     t=   541351.6
Qu     131947 E=     -393.6080497710 steps=  581 RMS= 0.99896E-03 Markov E=    -398.2271401     t=   541353.7
Qu     131948 E=     -395.3855409883 steps=  424 RMS= 0.90345E-03 Markov E=    -398.2271401     t=   541355.0
Qu     131949 E=     2111.8670034107 steps=  634 RMS= 0.99816E-03 Markov E=    -398.2271401     t=   541357.3
Qu     131950 E=     -379.4531413904 steps=  727 RMS= 0.95596E-03 Markov E=    -398.2271401     t=   541360.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     131951 E=     -397.8341004163 steps=  776 RMS= 0.70259E-03 Markov E=    -398.2271401     t=   541363.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131952  did not converge
Qu     131952 E=     -383.5697218641 steps=  992 RMS= 0.43065E-01 Markov E=    -397.8341004     t=   541367.5
Qu     131953 E=     -398.2268974332 steps=  641 RMS= 0.59215E-03 Markov E=    -397.8341004     t=   541369.9
Qu     131954 E=     -391.4151174398 steps=  497 RMS= 0.98705E-03 Markov E=    -398.2268974     t=   541371.5
Qu     131955 E=     2098.4375962309 steps=  720 RMS= 0.74933E-03 Markov E=    -398.2268974     t=   541374.4
Qu     131956 E=     -390.2322829674 steps=  707 RMS= 0.89866E-03 Markov E=    -398.2268974     t=   541377.1
Qu     131957 E=     -372.4234287371 steps= 1098 RMS= 0.84676E-03 Markov E=    -398.2268974     t=   541381.8
Qu     131958 E=     -392.2975595313 steps=  790 RMS= 0.87198E-03 Markov E=    -398.2268974     t=   541385.0
Qu     131959 E=     -398.2268203370 steps=  322 RMS= 0.99059E-03 Markov E=    -398.2268974     t=   541385.9
Qu     131960 E=     -388.2153782893 steps=  557 RMS= 0.83068E-03 Markov E=    -398.2268203     t=   541387.9
Qu     131961 E=     -393.5694517648 steps=  775 RMS= 0.82647E-03 Markov E=    -398.2268203     t=   541391.0
Qu     131962 E=     -383.5010348579 steps=  954 RMS= 0.93207E-03 Markov E=    -398.2268203     t=   541395.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench  131963  did not converge
Qu     131963 E=   604354.7427983463 steps=10000 RMS=  1.3282     Markov E=    -398.2268203     t=   541448.6
Qu     131964 E=     -385.3579549486 steps=  509 RMS= 0.91595E-03 Markov E=    -398.2268203     t=   541450.3
Qu     131965 E=     -382.7913168813 steps=  891 RMS= 0.50786E-03 Markov E=    -398.2268203     t=   541453.9
Qu     131966 E=     -398.2268828284 steps=  610 RMS= 0.80575E-03 Markov E=    -398.2268203     t=   541456.2
Qu     131967 E=     -382.9357300798 steps=  694 RMS= 0.97861E-03 Markov E=    -398.2268828     t=   541458.9
Qu     131968 E=     -395.2253552103 steps=  500 RMS= 0.92884E-03 Markov E=    -398.2268828     t=   541460.6
Qu     131969 E=     -398.2268878413 steps=  551 RMS= 0.98394E-03 Markov E=    -398.2268828     t=   541462.5
Qu     131970 E=     -391.5553331983 steps=  878 RMS= 0.96396E-03 Markov E=    -398.2268878     t=   541466.1
Qu     131971 E=     -395.2253418286 steps=  475 RMS= 0.93824E-03 Markov E=    -398.2268878     t=   541467.7
Qu     131972 E=     -365.1737151186 steps=  721 RMS= 0.61517E-03 Markov E=    -398.2268878     t=   541470.3
Qu     131973 E=     -398.2268821249 steps=  482 RMS= 0.91168E-03 Markov E=    -398.2268878     t=   541471.8
Qu     131974 E=     -378.1698775015 steps=  729 RMS= 0.82556E-03 Markov E=    -398.2268821     t=   541474.6
Qu     131975 E=     -398.2268794627 steps=  413 RMS= 0.97465E-03 Markov E=    -398.2268821     t=   541475.9
Qu     131976 E=     -393.6668445653 steps=  588 RMS= 0.96016E-03 Markov E=    -398.2268795     t=   541478.0
Qu     131977 E=     -396.0079817192 steps=  796 RMS= 0.89660E-03 Markov E=    -398.2268795     t=   541481.2
Qu     131978 E=     -384.4339100705 steps=  920 RMS= 0.97021E-03 Markov E=    -398.2268795     t=   541485.2
Qu     131979 E=     -387.0023293418 steps=  462 RMS= 0.89792E-03 Markov E=    -398.2268795     t=   541486.6
Qu     131980 E=     -396.2559163945 steps=  458 RMS= 0.91395E-03 Markov E=    -398.2268795     t=   541488.1
Qu     131981 E=     -398.2190909562 steps=  669 RMS= 0.83015E-03 Markov E=    -398.2268795     t=   541490.7
Qu     131982 E=     -398.2268004653 steps=  527 RMS= 0.89168E-03 Markov E=    -398.2190910     t=   541492.5
Qu     131983 E=     -398.5111318085 steps=  744 RMS= 0.79269E-03 Markov E=    -398.2268005     t=   541495.5
Qu     131984 E=     -398.5106436151 steps=  845 RMS= 0.78938E-03 Markov E=    -398.5111318     t=   541499.0
Qu     131985 E=     -392.9429333387 steps=  699 RMS= 0.74486E-03 Markov E=    -398.5106436     t=   541501.8
Qu     131986 E=     -386.4550596502 steps=  775 RMS= 0.91921E-03 Markov E=    -398.5106436     t=   541504.9
Qu     131987 E=     -390.3547059123 steps=  754 RMS= 0.51815E-03 Markov E=    -398.5106436     t=   541507.9
Qu     131988 E=     -392.2379594727 steps=  716 RMS= 0.64574E-03 Markov E=    -398.5106436     t=   541510.8
Qu     131989 E=   147012.6464549764 steps= 4351 RMS= 0.89094E-03 Markov E=    -398.5106436     t=   541533.3
WARNING - Quench  131990  did not converge
Qu     131990 E=  1338452.8173244350 steps=10000 RMS= 0.36372     Markov E=    -398.5106436     t=   541586.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  131991  did not converge
Qu     131991 E=   149234.1256045480 steps=  545 RMS=  21729.     Markov E=    -398.5106436     t=   541589.1
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     131992 E=   418899.1618089829 steps= 5518 RMS= 0.69469E-03 Markov E=    -398.5106436     t=   541618.6
Qu     131993 E=     -397.6370772640 steps=  938 RMS= 0.96925E-03 Markov E=    -398.5106436     t=   541622.7
WARNING - Quench  131994  did not converge
Qu     131994 E=  1050044.6991523470 steps=10000 RMS= 0.40511     Markov E=    -398.5106436     t=   541674.8
Qu     131995 E=     -397.1651710896 steps=  366 RMS= 0.84678E-03 Markov E=    -398.5106436     t=   541675.9
Qu     131996 E=     -380.2418089971 steps=  791 RMS= 0.74038E-03 Markov E=    -398.5106436     t=   541679.0
Qu     131997 E=     -398.5106680223 steps= 1241 RMS= 0.80755E-03 Markov E=    -398.5106436     t=   541684.5
Qu     131998 E=     -372.9076680103 steps=  740 RMS= 0.79688E-03 Markov E=    -398.5106680     t=   541687.4
Qu     131999 E=     -385.7768187451 steps=  537 RMS= 0.98627E-03 Markov E=    -398.5106680     t=   541689.3
Qu     132000 E=     -395.9578666455 steps=  700 RMS= 0.87227E-03 Markov E=    -398.5106680     t=   541692.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     132001 E=     -381.5852761756 steps=  690 RMS= 0.86576E-03 Markov E=    -398.5106680     t=   541694.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132002  did not converge
Qu     132002 E=   552315.6020976433 steps= 7049 RMS= 0.96524E-02 Markov E=    -398.5106680     t=   541732.9
Qu     132003 E=     -387.9038048049 steps=  349 RMS= 0.91611E-03 Markov E=    -398.5106680     t=   541733.9
Qu     132004 E=     -398.5106260515 steps=  357 RMS= 0.96111E-03 Markov E=    -398.5106680     t=   541734.9
Qu     132005 E=     -397.5328715846 steps=  663 RMS= 0.97947E-03 Markov E=    -398.5106261     t=   541737.4
Qu     132006 E=     -370.9245104893 steps=  761 RMS= 0.97425E-03 Markov E=    -397.5328716     t=   541740.3
Qu     132007 E=     -378.5517713556 steps=  696 RMS= 0.95646E-03 Markov E=    -397.5328716     t=   541742.9
Qu     132008 E=     -373.7185614351 steps=  770 RMS= 0.89247E-03 Markov E=    -397.5328716     t=   541745.9
Qu     132009 E=     -387.0946078441 steps=  724 RMS= 0.97425E-03 Markov E=    -397.5328716     t=   541748.8
Qu     132010 E=     -391.0577969716 steps=  619 RMS= 0.73068E-03 Markov E=    -397.5328716     t=   541751.1
Qu     132011 E=     -387.5289665886 steps=  844 RMS= 0.94204E-03 Markov E=    -397.5328716     t=   541754.6
Qu     132012 E=     -397.5717864597 steps=  453 RMS= 0.90347E-03 Markov E=    -397.5328716     t=   541756.0
Qu     132013 E=     2098.8716826817 steps=  851 RMS= 0.92866E-03 Markov E=    -397.5717865     t=   541759.5
Qu     132014 E=     -399.5593189414 steps=  341 RMS= 0.98497E-03 Markov E=    -397.5717865     t=   541760.4
Qu     132015 E=     6366.5529698172 steps=  959 RMS= 0.94444E-03 Markov E=    -399.5593189     t=   541764.6
Qu     132016 E=     -393.5083523542 steps=  683 RMS= 0.70107E-03 Markov E=    -399.5593189     t=   541767.3
Qu     132017 E=     -386.7436048137 steps=  552 RMS= 0.84244E-03 Markov E=    -399.5593189     t=   541769.3
Qu     132018 E=     -394.0067879042 steps=  505 RMS= 0.66773E-03 Markov E=    -399.5593189     t=   541770.9
WARNING - Quench  132019  did not converge
Qu     132019 E=  1029146.5209791830 steps=10000 RMS= 0.36685     Markov E=    -394.0067879     t=   541823.7
Qu     132020 E=     -382.8603688524 steps=  907 RMS= 0.96785E-03 Markov E=    -394.0067879     t=   541827.5
Qu     132021 E=     -399.5594737558 steps=  785 RMS= 0.99676E-03 Markov E=    -394.0067879     t=   541830.8
Qu     132022 E=     -383.5638354070 steps=  533 RMS= 0.81159E-03 Markov E=    -399.5594738     t=   541832.7
Qu     132023 E=     -386.9399897856 steps= 1245 RMS= 0.96522E-03 Markov E=    -399.5594738     t=   541838.4
Qu     132024 E=     -394.5476703107 steps=  562 RMS= 0.82489E-03 Markov E=    -399.5594738     t=   541840.4
Qu     132025 E=     -392.8964936582 steps=  607 RMS= 0.94368E-03 Markov E=    -399.5594738     t=   541842.8
Qu     132026 E=     -399.5593489183 steps=  749 RMS= 0.99981E-03 Markov E=    -399.5594738     t=   541845.9
Qu     132027 E=     -399.5593662782 steps=  601 RMS= 0.55565E-03 Markov E=    -399.5593489     t=   541848.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132028  did not converge
Qu     132028 E=     -381.2712982669 steps=  976 RMS= 0.10219E-01 Markov E=    -399.5593663     t=   541852.6
Qu     132029 E=     -376.1095491348 steps=  734 RMS= 0.97923E-03 Markov E=    -399.5593663     t=   541855.6
Qu     132030 E=     -391.9694101890 steps=  732 RMS= 0.96778E-03 Markov E=    -399.5593663     t=   541858.6
Qu     132031 E=     -399.2811769863 steps=  488 RMS= 0.94045E-03 Markov E=    -399.5593663     t=   541860.2
Qu     132032 E=     -388.9545101943 steps=  698 RMS= 0.96179E-03 Markov E=    -399.2811770     t=   541862.9
Qu     132033 E=     -399.2811715835 steps=  542 RMS= 0.93686E-03 Markov E=    -399.2811770     t=   541864.8
Qu     132034 E=     -382.0541240797 steps=  940 RMS= 0.67910E-03 Markov E=    -399.2811716     t=   541868.9
Qu     132035 E=     -396.2420009320 steps=  890 RMS= 0.97648E-03 Markov E=    -399.2811716     t=   541872.7
Qu     132036 E=     -393.5891612249 steps=  715 RMS= 0.71081E-03 Markov E=    -399.2811716     t=   541875.6
Qu     132037 E=     -399.2811345715 steps=  461 RMS= 0.95646E-03 Markov E=    -399.2811716     t=   541877.1
Qu     132038 E=     -394.4932418935 steps=  936 RMS= 0.55836E-03 Markov E=    -399.2811346     t=   541881.1
Qu     132039 E=     -399.2760138079 steps=  486 RMS= 0.84173E-03 Markov E=    -399.2811346     t=   541882.7
Qu     132040 E=     -393.7608947375 steps=  520 RMS= 0.91421E-03 Markov E=    -399.2760138     t=   541884.5
Qu     132041 E=     -399.2811736293 steps=  429 RMS= 0.91349E-03 Markov E=    -399.2760138     t=   541885.8
Qu     132042 E=     -386.6318707375 steps=  566 RMS= 0.91636E-03 Markov E=    -399.2811736     t=   541887.9
Qu     132043 E=     -394.5884234449 steps=  812 RMS= 0.97374E-03 Markov E=    -399.2811736     t=   541891.2
Qu     132044 E=     -399.2811602343 steps=  457 RMS= 0.90213E-03 Markov E=    -399.2811736     t=   541892.7
Qu     132045 E=     -399.2811403552 steps=  507 RMS= 0.96713E-03 Markov E=    -399.2811602     t=   541894.4
Qu     132046 E=     -394.0624471951 steps=  573 RMS= 0.85582E-03 Markov E=    -399.2811404     t=   541896.5
Qu     132047 E=     -399.2829337394 steps=  466 RMS= 0.77287E-03 Markov E=    -399.2811404     t=   541898.1
Qu     132048 E=     -399.2811596778 steps=  381 RMS= 0.91186E-03 Markov E=    -399.2829337     t=   541899.2
WARNING - Quench  132049  did not converge
Qu     132049 E=  1338453.9574526010 steps=10000 RMS=  7.8022     Markov E=    -399.2811597     t=   541953.5
Qu     132050 E=     -392.2487199939 steps=  718 RMS= 0.97558E-03 Markov E=    -399.2811597     t=   541956.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     132051 E=     -391.7770654754 steps=  763 RMS= 0.79936E-03 Markov E=    -399.2811597     t=   541959.4
Qu     132052 E=     -399.2811404069 steps=  430 RMS= 0.92779E-03 Markov E=    -399.2811597     t=   541960.7
Qu     132053 E=     -379.6481177684 steps=  650 RMS= 0.90144E-03 Markov E=    -399.2811404     t=   541963.2
Qu     132054 E=     -393.1779726562 steps=  772 RMS= 0.83514E-03 Markov E=    -399.2811404     t=   541966.4
Qu     132055 E=     -397.0619095789 steps=  630 RMS= 0.95148E-03 Markov E=    -399.2811404     t=   541968.7
Qu     132056 E=     -399.2811579454 steps=  375 RMS= 0.97451E-03 Markov E=    -399.2811404     t=   541969.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132057  did not converge
Qu     132057 E=     3283.8352132943 steps=  958 RMS= 0.32575E-01 Markov E=    -399.2811579     t=   541974.2
Qu     132058 E=     -380.0931189165 steps=  900 RMS= 0.96090E-03 Markov E=    -399.2811579     t=   541978.1
Qu     132059 E=     -391.4485865114 steps=  990 RMS= 0.78086E-03 Markov E=    -399.2811579     t=   541982.5
Qu     132060 E=     -399.2811802455 steps=  543 RMS= 0.91812E-03 Markov E=    -399.2811579     t=   541984.4
Qu     132061 E=     -380.5972279707 steps=  737 RMS= 0.92191E-03 Markov E=    -399.2811802     t=   541987.3
Qu     132062 E=     -396.6083693622 steps=  899 RMS= 0.57146E-03 Markov E=    -399.2811802     t=   541991.2
Qu     132063 E=     -399.2811580530 steps=  503 RMS= 0.92934E-03 Markov E=    -399.2811802     t=   541993.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132064  did not converge
Qu     132064 E=   553163.6423688207 steps= 8241 RMS= 0.22602E-01 Markov E=    -399.2811581     t=   542037.9
Qu     132065 E=     -391.9063756404 steps=  825 RMS= 0.84837E-03 Markov E=    -399.2811581     t=   542041.4
Qu     132066 E=     -396.2401782860 steps=  571 RMS= 0.98282E-03 Markov E=    -399.2811581     t=   542043.5
Qu     132067 E=     -386.5876236650 steps=  513 RMS= 0.89691E-03 Markov E=    -399.2811581     t=   542045.3
Qu     132068 E=     -391.7083596084 steps=  511 RMS= 0.94026E-03 Markov E=    -399.2811581     t=   542047.0
Qu     132069 E=     -390.2291726789 steps=  713 RMS= 0.99173E-03 Markov E=    -399.2811581     t=   542049.9
Qu     132070 E=     -395.8350182269 steps=  573 RMS= 0.94162E-03 Markov E=    -399.2811581     t=   542052.0
Qu     132071 E=     -393.9133624462 steps=  633 RMS= 0.99494E-03 Markov E=    -395.8350182     t=   542054.4
Qu     132072 E=     3317.2897221929 steps=  594 RMS= 0.97743E-03 Markov E=    -395.8350182     t=   542056.6
Qu     132073 E=     -390.1579202623 steps=  655 RMS= 0.94379E-03 Markov E=    -395.8350182     t=   542059.2
Qu     132074 E=     -390.9893235494 steps=  849 RMS= 0.76410E-03 Markov E=    -395.8350182     t=   542062.8
Qu     132075 E=     -384.2878190044 steps=  827 RMS= 0.88606E-03 Markov E=    -395.8350182     t=   542066.2
Qu     132076 E=     -395.0766308623 steps=  561 RMS= 0.83442E-03 Markov E=    -395.8350182     t=   542068.2
Qu     132077 E=     -396.3108620941 steps=  480 RMS= 0.95388E-03 Markov E=    -395.8350182     t=   542069.7
Qu     132078 E=     -388.8705133505 steps=  946 RMS= 0.69558E-03 Markov E=    -396.3108621     t=   542073.6
Qu     132079 E=     -395.0504699925 steps=  781 RMS= 0.93569E-03 Markov E=    -396.3108621     t=   542076.8
Qu     132080 E=     -387.4365758957 steps=  666 RMS= 0.92782E-03 Markov E=    -396.3108621     t=   542079.4
Qu     132081 E=     -381.5683195142 steps=  753 RMS= 0.95630E-03 Markov E=    -396.3108621     t=   542082.3
Qu     132082 E=     -399.2811752203 steps=  487 RMS= 0.95317E-03 Markov E=    -396.3108621     t=   542083.9
Qu     132083 E=     -387.5833877400 steps=  905 RMS= 0.83056E-03 Markov E=    -399.2811752     t=   542087.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132084  did not converge
Qu     132084 E=   971690.6856393371 steps= 8340 RMS= 0.22784E-01 Markov E=    -399.2811752     t=   542133.8
Qu     132085 E=     -391.3970106784 steps=  497 RMS= 0.96950E-03 Markov E=    -399.2811752     t=   542135.5
Qu     132086 E=     -383.2453291341 steps=  535 RMS= 0.94613E-03 Markov E=    -399.2811752     t=   542137.4
Qu     132087 E=     -399.2811394600 steps=  367 RMS= 0.86804E-03 Markov E=    -399.2811752     t=   542138.5
Qu     132088 E=     -386.5737927618 steps=  537 RMS= 0.98872E-03 Markov E=    -399.2811395     t=   542140.3
Qu     132089 E=     -390.6106176942 steps=  467 RMS= 0.98984E-03 Markov E=    -399.2811395     t=   542141.8
Qu     132090 E=     -399.2811848301 steps=  769 RMS= 0.83488E-03 Markov E=    -399.2811395     t=   542145.1
Qu     132091 E=     -386.7603380647 steps=  343 RMS= 0.80034E-03 Markov E=    -399.2811848     t=   542146.0
Qu     132092 E=     -382.5993345389 steps=  659 RMS= 0.67006E-03 Markov E=    -399.2811848     t=   542148.5
Qu     132093 E=     -378.1676329421 steps=  874 RMS= 0.87539E-03 Markov E=    -399.2811848     t=   542152.2
Qu     132094 E=     -384.3070569870 steps=  813 RMS= 0.64936E-03 Markov E=    -399.2811848     t=   542155.7
Qu     132095 E=     -396.2419966720 steps=  566 RMS= 0.80961E-03 Markov E=    -399.2811848     t=   542157.8
Qu     132096 E=     -389.7987298947 steps=  498 RMS= 0.87233E-03 Markov E=    -399.2811848     t=   542159.5
Qu     132097 E=     -380.3122170478 steps=  712 RMS= 0.84396E-03 Markov E=    -399.2811848     t=   542162.4
Qu     132098 E=     -399.2811726524 steps=  870 RMS= 0.96154E-03 Markov E=    -399.2811848     t=   542166.3
Qu     132099 E=     -394.7159083792 steps=  411 RMS= 0.91071E-03 Markov E=    -399.2811727     t=   542167.5
Qu     132100 E=     -377.9034219352 steps=  953 RMS= 0.83063E-03 Markov E=    -399.2811727     t=   542171.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     132101 E=     -394.8673048622 steps=  681 RMS= 0.95830E-03 Markov E=    -399.2811727     t=   542174.4
Qu     132102 E=     -390.4052536987 steps=  688 RMS= 0.89055E-03 Markov E=    -399.2811727     t=   542177.2
Qu     132103 E=     -396.2420423973 steps=  498 RMS= 0.95658E-03 Markov E=    -399.2811727     t=   542178.9
Qu     132104 E=     -386.2437649175 steps=  504 RMS= 0.86723E-03 Markov E=    -396.2420424     t=   542180.5
Qu     132105 E=     -399.2811614726 steps=  559 RMS= 0.76535E-03 Markov E=    -396.2420424     t=   542182.6
Qu     132106 E=     -394.6721290442 steps=  842 RMS= 0.81921E-03 Markov E=    -399.2811615     t=   542186.2
Qu     132107 E=     -399.2811666038 steps=  466 RMS= 0.70145E-03 Markov E=    -399.2811615     t=   542187.7
Qu     132108 E=     -394.4619669747 steps=  546 RMS= 0.80817E-03 Markov E=    -399.2811666     t=   542189.7
Qu     132109 E=     2093.0558726553 steps=  743 RMS= 0.59299E-03 Markov E=    -399.2811666     t=   542192.7
Qu     132110 E=     -387.0421470631 steps=  850 RMS= 0.95770E-03 Markov E=    -399.2811666     t=   542196.3
Qu     132111 E=     -381.7330506307 steps=  663 RMS= 0.85539E-03 Markov E=    -399.2811666     t=   542198.9
Qu     132112 E=     -393.3935781408 steps=  985 RMS= 0.90627E-03 Markov E=    -399.2811666     t=   542203.2
Qu     132113 E=     -393.7609012044 steps=  519 RMS= 0.78311E-03 Markov E=    -399.2811666     t=   542205.1
Qu     132114 E=     -378.6516981673 steps=  787 RMS= 0.89809E-03 Markov E=    -399.2811666     t=   542208.3
Qu     132115 E=     -399.2811583264 steps=  616 RMS= 0.98671E-03 Markov E=    -399.2811666     t=   542210.7
Qu     132116 E=     -395.8350326758 steps=  519 RMS= 0.89150E-03 Markov E=    -399.2811583     t=   542212.4
Qu     132117 E=     -393.2265321438 steps=  464 RMS= 0.87189E-03 Markov E=    -399.2811583     t=   542214.0
Qu     132118 E=     -398.2637931143 steps=  425 RMS= 0.89740E-03 Markov E=    -399.2811583     t=   542215.3
Qu     132119 E=     -380.5947836479 steps=  586 RMS= 0.91768E-03 Markov E=    -398.2637931     t=   542217.4
Qu     132120 E=     -390.2248612825 steps=  592 RMS= 0.86545E-03 Markov E=    -398.2637931     t=   542219.6
Qu     132121 E=     -395.0962654257 steps=  749 RMS= 0.96587E-03 Markov E=    -398.2637931     t=   542222.6
Qu     132122 E=     -388.3146120273 steps=  672 RMS= 0.79692E-03 Markov E=    -398.2637931     t=   542225.3
Qu     132123 E=     -398.2637780163 steps=  594 RMS= 0.78928E-03 Markov E=    -398.2637931     t=   542227.5
Qu     132124 E=   147012.7095768941 steps= 4987 RMS= 0.93876E-03 Markov E=    -398.2637780     t=   542254.7
Qu     132125 E=     -395.2714145103 steps=  671 RMS= 0.94893E-03 Markov E=    -398.2637780     t=   542257.3
Qu     132126 E=     -387.7038081064 steps=  809 RMS= 0.86239E-03 Markov E=    -398.2637780     t=   542260.8
Qu     132127 E=     -390.9178188561 steps=  618 RMS= 0.73530E-03 Markov E=    -398.2637780     t=   542263.1
Qu     132128 E=     3003.7560504149 steps=  836 RMS= 0.67475E-03 Markov E=    -398.2637780     t=   542266.7
Qu     132129 E=     -384.3670604449 steps=  746 RMS= 0.97256E-03 Markov E=    -398.2637780     t=   542269.7
Qu     132130 E=     -373.1229499321 steps=  558 RMS= 0.98260E-03 Markov E=    -398.2637780     t=   542271.7
Qu     132131 E=     -392.9887514847 steps=  620 RMS= 0.99323E-03 Markov E=    -398.2637780     t=   542274.1
Qu     132132 E=     -398.2638061549 steps=  735 RMS= 0.94672E-03 Markov E=    -398.2637780     t=   542277.1
Qu     132133 E=     -380.0571612663 steps=  796 RMS= 0.90139E-03 Markov E=    -398.2638062     t=   542280.3
Qu     132134 E=     -398.2637546781 steps=  518 RMS= 0.85972E-03 Markov E=    -398.2638062     t=   542282.1
Qu     132135 E=     -398.2637303884 steps=  546 RMS= 0.96654E-03 Markov E=    -398.2637547     t=   542284.0
Qu     132136 E=     -382.8747188760 steps=  807 RMS= 0.88873E-03 Markov E=    -398.2637304     t=   542287.4
Qu     132137 E=     -396.1331782494 steps=  714 RMS= 0.99855E-03 Markov E=    -398.2637304     t=   542290.3
Qu     132138 E=     -397.7605232949 steps=  775 RMS= 0.88102E-03 Markov E=    -398.2637304     t=   542293.6
Qu     132139 E=     -388.0118936308 steps=  595 RMS= 0.99692E-03 Markov E=    -398.2637304     t=   542295.8
Qu     132140 E=     3260.1900247691 steps=  908 RMS= 0.60172E-03 Markov E=    -398.2637304     t=   542299.9
Qu     132141 E=     2109.7557001475 steps=  829 RMS= 0.90000E-03 Markov E=    -398.2637304     t=   542303.4
Qu     132142 E=     -398.2637824916 steps=  620 RMS= 0.96497E-03 Markov E=    -398.2637304     t=   542305.8
Qu     132143 E=     -392.9264803613 steps=  497 RMS= 0.76693E-03 Markov E=    -398.2637825     t=   542307.5
Qu     132144 E=     -395.2714488960 steps= 1079 RMS= 0.80303E-03 Markov E=    -398.2637825     t=   542312.5
Qu     132145 E=     -393.7180188399 steps=  850 RMS= 0.93465E-03 Markov E=    -398.2637825     t=   542316.0
Qu     132146 E=     -388.1665869669 steps=  705 RMS= 0.96712E-03 Markov E=    -398.2637825     t=   542318.8
Qu     132147 E=     -392.7031158532 steps=  445 RMS= 0.95729E-03 Markov E=    -398.2637825     t=   542320.3
Qu     132148 E=     -389.7206023357 steps=  468 RMS= 0.89775E-03 Markov E=    -398.2637825     t=   542321.8
Qu     132149 E=     -392.3226628687 steps=  694 RMS= 0.99501E-03 Markov E=    -398.2637825     t=   542324.5
Qu     132150 E=     -384.9967330148 steps=  643 RMS= 0.98615E-03 Markov E=    -398.2637825     t=   542326.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     132151 E=     2101.0475141588 steps=  793 RMS= 0.92862E-03 Markov E=    -398.2637825     t=   542330.1
Qu     132152 E=     -395.3613969039 steps=  585 RMS= 0.82981E-03 Markov E=    -398.2637825     t=   542332.3
Qu     132153 E=     -398.2637757947 steps=  453 RMS= 0.94570E-03 Markov E=    -395.3613969     t=   542333.8
Qu     132154 E=     -382.0048132683 steps=  594 RMS= 0.82196E-03 Markov E=    -398.2637758     t=   542335.9
Qu     132155 E=     -398.2658208390 steps=  662 RMS= 0.94866E-03 Markov E=    -398.2637758     t=   542338.5
Qu     132156 E=     -395.9901224698 steps=  722 RMS= 0.76866E-03 Markov E=    -398.2658208     t=   542341.5
Qu     132157 E=     -395.9901084066 steps=  385 RMS= 0.83146E-03 Markov E=    -395.9901225     t=   542342.6
Qu     132158 E=     -393.8693955884 steps=  826 RMS= 0.85266E-03 Markov E=    -395.9901084     t=   542346.2
Qu     132159 E=     -393.4507688281 steps=  740 RMS= 0.64932E-03 Markov E=    -395.9901084     t=   542349.3
WARNING - Quench  132160  did not converge
Qu     132160 E=   600898.6694325896 steps=10000 RMS= 0.49931E-01 Markov E=    -395.9901084     t=   542406.1
Qu     132161 E=     -387.9608105508 steps=  801 RMS= 0.94128E-03 Markov E=    -395.9901084     t=   542409.5
Qu     132162 E=     -394.4235768356 steps=  489 RMS= 0.99681E-03 Markov E=    -395.9901084     t=   542411.1
Qu     132163 E=     -395.9207320424 steps=  766 RMS= 0.98872E-03 Markov E=    -394.4235768     t=   542414.2
Qu     132164 E=     -394.4235935130 steps=  492 RMS= 0.98094E-03 Markov E=    -395.9207320     t=   542415.8
Qu     132165 E=     -394.4235814786 steps=  473 RMS= 0.98519E-03 Markov E=    -394.4235935     t=   542417.4
Qu     132166 E=     2094.5260879260 steps=  588 RMS= 0.98868E-03 Markov E=    -394.4235815     t=   542419.6
Qu     132167 E=     -386.1693556577 steps=  817 RMS= 0.40924E-03 Markov E=    -394.4235815     t=   542422.8
Qu     132168 E=     -388.3068491045 steps=  443 RMS= 0.99155E-03 Markov E=    -394.4235815     t=   542424.2
Qu     132169 E=     -394.4236001203 steps=  603 RMS= 0.98449E-03 Markov E=    -394.4235815     t=   542426.4
Qu     132170 E=     -391.0723579208 steps=  650 RMS= 0.98688E-03 Markov E=    -394.4236001     t=   542429.0
Qu     132171 E=     -394.4234414899 steps=  416 RMS= 0.98534E-03 Markov E=    -394.4236001     t=   542430.2
Qu     132172 E=     -393.7844533754 steps=  615 RMS= 0.93898E-03 Markov E=    -394.4234415     t=   542432.6
Qu     132173 E=     -394.4236267034 steps=  555 RMS= 0.70750E-03 Markov E=    -393.7844534     t=   542434.6
WARNING - Quench  132174  did not converge
Qu     132174 E=  1341148.2823263060 steps=10000 RMS=  2.1881     Markov E=    -394.4236267     t=   542489.5
Qu     132175 E=     -394.0321684775 steps=  679 RMS= 0.99145E-03 Markov E=    -394.4236267     t=   542492.1
WARNING - Quench  132176  did not converge
Qu     132176 E=  1014323.3860477570 steps=10000 RMS= 0.19840     Markov E=    -394.4236267     t=   542548.2
Qu     132177 E=     -394.6310155151 steps=  606 RMS= 0.77901E-03 Markov E=    -394.4236267     t=   542550.4
Qu     132178 E=     -386.6188617349 steps=  554 RMS= 0.91217E-03 Markov E=    -394.6310155     t=   542552.5
Qu     132179 E=     -392.3450916999 steps=  760 RMS= 0.92129E-03 Markov E=    -394.6310155     t=   542555.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132180  did not converge
Qu     132180 E=     -394.6329709454 steps=  989 RMS= 0.52506E-02 Markov E=    -394.6310155     t=   542560.0
Qu     132181 E=     -393.8252975616 steps=  588 RMS= 0.62056E-03 Markov E=    -394.6329709     t=   542562.1
Qu     132182 E=     -394.6310680000 steps=  512 RMS= 0.90424E-03 Markov E=    -393.8252976     t=   542563.9
Qu     132183 E=     -394.1947030381 steps=  498 RMS= 0.70127E-03 Markov E=    -394.6310680     t=   542565.5
Qu     132184 E=     -389.3092029180 steps=  777 RMS= 0.99999E-03 Markov E=    -394.6310680     t=   542568.8
Qu     132185 E=     -394.6429425621 steps=  727 RMS= 0.92134E-03 Markov E=    -394.6310680     t=   542571.6
Qu     132186 E=     -393.6637633255 steps=  603 RMS= 0.81475E-03 Markov E=    -394.6429426     t=   542573.8
Qu     132187 E=     -393.5515971519 steps=  795 RMS= 0.99177E-03 Markov E=    -393.6637633     t=   542577.1
Qu     132188 E=     -393.6637596817 steps=  515 RMS= 0.94551E-03 Markov E=    -393.6637633     t=   542578.9
Qu     132189 E=     -393.6638294400 steps=  559 RMS= 0.86393E-03 Markov E=    -393.6637597     t=   542580.9
Qu     132190 E=     -403.1513319778 steps=  898 RMS= 0.86542E-03 Markov E=    -393.6638294     t=   542584.8
Qu     132191 E=     -400.7007884880 steps=  459 RMS= 0.92289E-03 Markov E=    -403.1513320     t=   542586.3
Qu     132192 E=     -384.2558967676 steps=  999 RMS= 0.94636E-03 Markov E=    -403.1513320     t=   542590.5
Qu     132193 E=     -402.3723326214 steps=  849 RMS= 0.79817E-03 Markov E=    -403.1513320     t=   542594.1
Qu     132194 E=     -403.3918250452 steps=  922 RMS= 0.68791E-03 Markov E=    -402.3723326     t=   542598.0
Qu     132195 E=     -402.3724857625 steps=  972 RMS= 0.58148E-03 Markov E=    -403.3918250     t=   542602.3
Qu     132196 E=     -403.3947237842 steps=  637 RMS= 0.57624E-03 Markov E=    -403.3918250     t=   542604.8
Qu     132197 E=     -403.3946557291 steps=  572 RMS= 0.89830E-03 Markov E=    -403.3947238     t=   542606.8
Qu     132198 E=     -395.1409833227 steps=  815 RMS= 0.91513E-03 Markov E=    -403.3946557     t=   542610.3
Qu     132199 E=     -402.4206073314 steps=  459 RMS= 0.99177E-03 Markov E=    -403.3946557     t=   542611.8
Qu     132200 E=     -402.4201018741 steps=  649 RMS= 0.93693E-03 Markov E=    -403.3946557     t=   542614.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     132201 E=     -399.7724888489 steps= 1131 RMS= 0.89132E-03 Markov E=    -402.4201019     t=   542619.7
Qu     132202 E=     -402.4206359198 steps=  522 RMS= 0.98259E-03 Markov E=    -402.4201019     t=   542621.6
Qu     132203 E=     -393.7495902935 steps=  554 RMS= 0.95374E-03 Markov E=    -402.4206359     t=   542623.5
Qu     132204 E=     -402.4205825903 steps=  417 RMS= 0.99201E-03 Markov E=    -402.4206359     t=   542624.8
Qu     132205 E=     -400.4442210368 steps=  710 RMS= 0.87146E-03 Markov E=    -402.4205826     t=   542627.7
Qu     132206 E=     -380.3418812093 steps=  886 RMS= 0.66364E-03 Markov E=    -402.4205826     t=   542631.2
Qu     132207 E=     -393.2086577975 steps=  587 RMS= 0.96202E-03 Markov E=    -402.4205826     t=   542633.4
Qu     132208 E=     -388.4353102418 steps=  606 RMS= 0.62673E-03 Markov E=    -402.4205826     t=   542635.7
Qu     132209 E=     -397.7229464776 steps=  456 RMS= 0.84846E-03 Markov E=    -402.4205826     t=   542637.2
Qu     132210 E=     -402.3832773710 steps=  886 RMS= 0.95730E-03 Markov E=    -402.4205826     t=   542640.9
Qu     132211 E=     -399.9947623668 steps=  789 RMS= 0.76787E-03 Markov E=    -402.3832774     t=   542644.0
Qu     132212 E=     -379.6111828420 steps=  693 RMS= 0.98686E-03 Markov E=    -402.3832774     t=   542646.6
WARNING - Quench  132213  did not converge
Qu     132213 E=  1010648.9562860920 steps=10000 RMS=  3.7249     Markov E=    -402.3832774     t=   542701.2
Qu     132214 E=     -397.8836223907 steps=  666 RMS= 0.81680E-03 Markov E=    -402.3832774     t=   542703.9
Qu     132215 E=     -393.5565942270 steps=  652 RMS= 0.80079E-03 Markov E=    -402.3832774     t=   542706.5
Qu     132216 E=     -402.3394012840 steps=  636 RMS= 0.95685E-03 Markov E=    -402.3832774     t=   542708.9
Qu     132217 E=     -402.3394129344 steps=  603 RMS= 0.87417E-03 Markov E=    -402.3394013     t=   542711.2
Qu     132218 E=     -399.0643984146 steps=  848 RMS= 0.81240E-03 Markov E=    -402.3394129     t=   542714.7
Qu     132219 E=     -394.8206009600 steps=  913 RMS= 0.55400E-03 Markov E=    -402.3394129     t=   542718.6
Qu     132220 E=     -401.3208410031 steps=  696 RMS= 0.83958E-03 Markov E=    -402.3394129     t=   542721.4
Qu     132221 E=     -402.3393326753 steps=  362 RMS= 0.86702E-03 Markov E=    -402.3394129     t=   542722.4
Qu     132222 E=     -390.2466409941 steps=  781 RMS= 0.97221E-03 Markov E=    -402.3393327     t=   542725.5
Qu     132223 E=     -393.6185675853 steps=  448 RMS= 0.80644E-03 Markov E=    -402.3393327     t=   542726.9
Qu     132224 E=     -402.3394309697 steps=  572 RMS= 0.90662E-03 Markov E=    -402.3393327     t=   542729.0
Qu     132225 E=     -403.5803508340 steps=  711 RMS= 0.84217E-03 Markov E=    -402.3394310     t=   542731.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132226  did not converge
Qu     132226 E=  1170551.3333063950 steps=  284 RMS=  43432.     Markov E=    -403.5803508     t=   542733.2
Qu     132227 E=     -407.3423696399 steps=  647 RMS= 0.85903E-03 Markov E=    -403.5803508     t=   542735.7
Qu     132228 E=     -407.3190275673 steps=  640 RMS= 0.95830E-03 Markov E=    -407.3423696     t=   542738.1
Qu     132229 E=     -399.2446644194 steps=  490 RMS= 0.79834E-03 Markov E=    -407.3190276     t=   542739.7
Qu     132230 E=     -400.6851043571 steps=  486 RMS= 0.91352E-03 Markov E=    -407.3190276     t=   542741.4
Qu     132231 E=     -396.4365845893 steps= 1111 RMS= 0.84344E-03 Markov E=    -407.3190276     t=   542746.5
Qu     132232 E=     -406.7156548199 steps=  478 RMS= 0.98986E-03 Markov E=    -407.3190276     t=   542748.2
Qu     132233 E=     -389.9755177172 steps=  529 RMS= 0.99304E-03 Markov E=    -407.3190276     t=   542750.0
Qu     132234 E=     -407.3198428084 steps=  667 RMS= 0.76978E-03 Markov E=    -407.3190276     t=   542752.6
Qu     132235 E=     -398.2952930048 steps=  679 RMS= 0.98388E-03 Markov E=    -407.3198428     t=   542755.1
Qu     132236 E=     -403.4486997039 steps=  752 RMS= 0.98799E-03 Markov E=    -407.3198428     t=   542757.6
Qu     132237 E=     -407.3063971899 steps=  506 RMS= 0.88720E-03 Markov E=    -407.3198428     t=   542759.1
Qu     132238 E=     -403.5802762647 steps=  482 RMS= 0.85741E-03 Markov E=    -407.3063972     t=   542760.5
Qu     132239 E=     -407.3054932880 steps=  612 RMS= 0.79292E-03 Markov E=    -407.3063972     t=   542762.4
Qu     132240 E=     -403.3933601583 steps=  692 RMS= 0.96003E-03 Markov E=    -407.3054933     t=   542764.7
Qu     132241 E=     -403.5802722111 steps=  479 RMS= 0.89686E-03 Markov E=    -407.3054933     t=   542766.0
Qu     132242 E=     -401.2768195518 steps=  806 RMS= 0.91475E-03 Markov E=    -407.3054933     t=   542768.8
Qu     132243 E=     -403.5827761377 steps=  676 RMS= 0.87224E-03 Markov E=    -407.3054933     t=   542771.0
Qu     132244 E=     -407.3051864795 steps=  638 RMS= 0.83305E-03 Markov E=    -407.3054933     t=   542773.1
Qu     132245 E=     -407.3045884435 steps=  567 RMS= 0.74398E-03 Markov E=    -407.3051865     t=   542774.8
Qu     132246 E=     -395.3798079153 steps=  926 RMS= 0.98912E-03 Markov E=    -407.3045884     t=   542777.9
Qu     132247 E=     -404.6191215713 steps=  643 RMS= 0.90596E-03 Markov E=    -407.3045884     t=   542780.1
Qu     132248 E=     -407.3185876231 steps=  612 RMS= 0.85301E-03 Markov E=    -407.3045884     t=   542782.0
Qu     132249 E=     -407.3052586501 steps=  951 RMS= 0.75507E-03 Markov E=    -407.3185876     t=   542785.5
Qu     132250 E=     -403.4056411956 steps=  947 RMS= 0.76474E-03 Markov E=    -407.3052587     t=   542788.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     132251 E=     -386.3405662324 steps=  617 RMS= 0.70361E-03 Markov E=    -407.3052587     t=   542790.8
Qu     132252 E=     -407.3052549488 steps=  474 RMS= 0.99015E-03 Markov E=    -407.3052587     t=   542792.2
Qu     132253 E=     -399.2694992732 steps=  910 RMS= 0.82669E-03 Markov E=    -407.3052549     t=   542795.3
Qu     132254 E=     -404.6048431838 steps=  512 RMS= 0.69955E-03 Markov E=    -407.3052549     t=   542796.8
Qu     132255 E=     -404.2320242376 steps=  807 RMS= 0.97252E-03 Markov E=    -404.6048432     t=   542799.5
Qu     132256 E=     -398.7082608856 steps=  364 RMS= 0.90784E-03 Markov E=    -404.2320242     t=   542800.5
Qu     132257 E=     -404.6048535481 steps=  718 RMS= 0.84774E-03 Markov E=    -404.2320242     t=   542802.9
Qu     132258 E=     -392.1029700936 steps=  887 RMS= 0.87915E-03 Markov E=    -404.6048535     t=   542806.1
Qu     132259 E=     -407.3788563002 steps=  736 RMS= 0.73640E-03 Markov E=    -404.6048535     t=   542808.5
Qu     132260 E=     -405.9181557006 steps=  426 RMS= 0.98701E-03 Markov E=    -407.3788563     t=   542809.7
Qu     132261 E=     -398.1208767153 steps=  879 RMS= 0.88087E-03 Markov E=    -407.3788563     t=   542812.7
Qu     132262 E=     -406.5800657554 steps=  954 RMS= 0.92670E-03 Markov E=    -407.3788563     t=   542816.1
Qu     132263 E=     -397.3743514163 steps=  416 RMS= 0.89916E-03 Markov E=    -406.5800658     t=   542817.2
Qu     132264 E=     -407.3052679493 steps=  978 RMS= 0.91679E-03 Markov E=    -406.5800658     t=   542820.8
Qu     132265 E=     -401.3460113859 steps=  551 RMS= 0.74792E-03 Markov E=    -407.3052679     t=   542822.5
Qu     132266 E=     -397.3011031630 steps=  975 RMS= 0.91617E-03 Markov E=    -407.3052679     t=   542825.9
Qu     132267 E=     -389.8613462525 steps=  493 RMS= 0.88021E-03 Markov E=    -407.3052679     t=   542827.4
Qu     132268 E=     -407.3052549976 steps=  450 RMS= 0.94081E-03 Markov E=    -407.3052679     t=   542828.6
Qu     132269 E=     -407.3177709498 steps=  740 RMS= 0.62095E-03 Markov E=    -407.3052550     t=   542831.2
Qu     132270 E=     -400.7469373730 steps=  450 RMS= 0.98956E-03 Markov E=    -407.3177709     t=   542832.4
Qu     132271 E=     -403.4907764849 steps=  897 RMS= 0.64208E-03 Markov E=    -407.3177709     t=   542835.5
Qu     132272 E=     -403.6374277722 steps= 1402 RMS= 0.76275E-03 Markov E=    -407.3177709     t=   542840.9
Qu     132273 E=     -403.0340039830 steps=  423 RMS= 0.76559E-03 Markov E=    -403.6374278     t=   542842.1
Qu     132274 E=     -402.1190350753 steps=  722 RMS= 0.85185E-03 Markov E=    -403.6374278     t=   542844.5
Qu     132275 E=     -401.5455870366 steps=  758 RMS= 0.77985E-03 Markov E=    -403.6374278     t=   542847.1
Qu     132276 E=     -391.6168500003 steps=  726 RMS= 0.85372E-03 Markov E=    -403.6374278     t=   542849.6
Qu     132277 E=     -403.6373523262 steps=  426 RMS= 0.90217E-03 Markov E=    -403.6374278     t=   542850.8
Qu     132278 E=     -400.0976361409 steps=  760 RMS= 0.97526E-03 Markov E=    -403.6373523     t=   542853.4
Qu     132279 E=     -400.9124300556 steps=  528 RMS= 0.80539E-03 Markov E=    -403.6373523     t=   542855.0
Qu     132280 E=     -362.4621286411 steps=  824 RMS= 0.79901E-03 Markov E=    -403.6373523     t=   542857.9
Qu     132281 E=     -407.3052638599 steps=  438 RMS= 0.83106E-03 Markov E=    -403.6373523     t=   542859.1
Qu     132282 E=     3307.5525683833 steps=  832 RMS= 0.93695E-03 Markov E=    -407.3052639     t=   542861.9
Qu     132283 E=   145921.1681420167 steps= 4374 RMS= 0.71199E-03 Markov E=    -407.3052639     t=   542880.5
Qu     132284 E=     -392.2311851210 steps=  750 RMS= 0.90294E-03 Markov E=    -407.3052639     t=   542883.0
Qu     132285 E=     -394.5251267994 steps=  509 RMS= 0.91961E-03 Markov E=    -407.3052639     t=   542884.6
Qu     132286 E=     -407.3052433791 steps=  399 RMS= 0.98480E-03 Markov E=    -407.3052639     t=   542885.6
Qu     132287 E=     -400.2852265116 steps=  629 RMS= 0.83018E-03 Markov E=    -407.3052434     t=   542887.6
Qu     132288 E=     -402.6770745538 steps=  839 RMS= 0.93042E-03 Markov E=    -407.3052434     t=   542890.4
Qu     132289 E=     -403.5799419699 steps=  706 RMS= 0.94513E-03 Markov E=    -407.3052434     t=   542892.8
Qu     132290 E=     -403.0029210528 steps=  615 RMS= 0.78918E-03 Markov E=    -407.3052434     t=   542894.8
Qu     132291 E=     -397.8608868318 steps=  467 RMS= 0.91276E-03 Markov E=    -407.3052434     t=   542896.1
Qu     132292 E=     -407.3052511323 steps=  350 RMS= 0.82876E-03 Markov E=    -407.3052434     t=   542897.0
Qu     132293 E=     -407.2467481325 steps=  563 RMS= 0.90049E-03 Markov E=    -407.3052511     t=   542898.6
Qu     132294 E=     -398.1204446781 steps=  700 RMS= 0.72784E-03 Markov E=    -407.2467481     t=   542900.9
Qu     132295 E=     -395.1021328172 steps=  740 RMS= 0.94489E-03 Markov E=    -407.2467481     t=   542903.4
Qu     132296 E=     -394.8612631474 steps=  741 RMS= 0.99264E-03 Markov E=    -407.2467481     t=   542905.8
Qu     132297 E=     -403.2737656512 steps=  452 RMS= 0.84085E-03 Markov E=    -407.2467481     t=   542907.1
Qu     132298 E=     2101.6220477895 steps=  766 RMS= 0.70940E-03 Markov E=    -407.2467481     t=   542909.7
Qu     132299 E=     -403.5802538765 steps=  634 RMS= 0.96052E-03 Markov E=    -407.2467481     t=   542911.7
Qu     132300 E=     -407.3053212204 steps=  710 RMS= 0.89941E-03 Markov E=    -407.2467481     t=   542914.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     132301 E=     -398.4888238879 steps=  644 RMS= 0.98622E-03 Markov E=    -407.3053212     t=   542916.3
Qu     132302 E=     -402.3724473272 steps=  609 RMS= 0.81901E-03 Markov E=    -407.3053212     t=   542918.3
Qu     132303 E=     -402.6679399172 steps=  471 RMS= 0.89357E-03 Markov E=    -407.3053212     t=   542919.7
Qu     132304 E=     -407.3052550095 steps=  435 RMS= 0.93500E-03 Markov E=    -407.3053212     t=   542920.9
Qu     132305 E=     -403.1047434072 steps=  591 RMS= 0.81357E-03 Markov E=    -407.3052550     t=   542922.8
Qu     132306 E=     -407.2287230630 steps=  586 RMS= 0.84806E-03 Markov E=    -407.3052550     t=   542924.6
Qu     132307 E=     -388.6708267555 steps=  604 RMS= 0.97265E-03 Markov E=    -407.3052550     t=   542926.4
Qu     132308 E=     -384.1617839189 steps=  628 RMS= 0.88194E-03 Markov E=    -407.3052550     t=   542928.3
Qu     132309 E=     -407.2439819581 steps=  587 RMS= 0.95119E-03 Markov E=    -407.3052550     t=   542930.1
Qu     132310 E=     -407.3052457663 steps=  531 RMS= 0.82187E-03 Markov E=    -407.2439820     t=   542931.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132311  did not converge
Qu     132311 E=   149981.8238352345 steps= 4637 RMS= 0.24490E-01 Markov E=    -407.3052458     t=   542952.0
Qu     132312 E=     -404.6867230335 steps=  646 RMS= 0.98099E-03 Markov E=    -407.3052458     t=   542954.0
Qu     132313 E=     -394.9745700497 steps=  506 RMS= 0.94819E-03 Markov E=    -407.3052458     t=   542955.5
Qu     132314 E=     -407.3061571403 steps=  486 RMS= 0.92362E-03 Markov E=    -407.3052458     t=   542956.9
Qu     132315 E=     -403.5802764017 steps=  756 RMS= 0.91784E-03 Markov E=    -407.3061571     t=   542959.5
Qu     132316 E=     -401.0516194354 steps=  859 RMS= 0.85706E-03 Markov E=    -403.5802764     t=   542962.5
Qu     132317 E=     -403.5867233623 steps=  602 RMS= 0.80076E-03 Markov E=    -403.5802764     t=   542964.4
Qu     132318 E=     -407.3052603587 steps=  527 RMS= 0.76510E-03 Markov E=    -403.5867234     t=   542966.0
Qu     132319 E=     -407.3052568269 steps=  457 RMS= 0.79808E-03 Markov E=    -407.3052604     t=   542967.3
Qu     132320 E=     -403.5803287524 steps=  513 RMS= 0.91568E-03 Markov E=    -407.3052568     t=   542968.8
Qu     132321 E=     -399.7898370808 steps=  828 RMS= 0.90302E-03 Markov E=    -403.5803288     t=   542971.6
Qu     132322 E=     -395.6643478848 steps=  564 RMS= 0.75260E-03 Markov E=    -403.5803288     t=   542973.3
Qu     132323 E=     -407.3062327116 steps=  621 RMS= 0.93878E-03 Markov E=    -403.5803288     t=   542975.3
Qu     132324 E=     -391.5102457120 steps= 1102 RMS= 0.95420E-03 Markov E=    -407.3062327     t=   542979.2
Qu     132325 E=     -403.5818295196 steps=  781 RMS= 0.79529E-03 Markov E=    -407.3062327     t=   542981.9
Qu     132326 E=     -407.2788685289 steps=  447 RMS= 0.61025E-03 Markov E=    -407.3062327     t=   542983.1
Qu     132327 E=     -400.0344958060 steps=  434 RMS= 0.78561E-03 Markov E=    -407.2788685     t=   542984.3
Qu     132328 E=     -398.1509202092 steps=  732 RMS= 0.89182E-03 Markov E=    -407.2788685     t=   542986.8
Qu     132329 E=     -396.5576128023 steps=  709 RMS= 0.97237E-03 Markov E=    -407.2788685     t=   542989.1
Qu     132330 E=     -404.4245392617 steps=  692 RMS= 0.65518E-03 Markov E=    -407.2788685     t=   542991.5
Qu     132331 E=     -400.8366930616 steps=  937 RMS= 0.70708E-03 Markov E=    -407.2788685     t=   542994.6
Qu     132332 E=     -407.3043303797 steps=  661 RMS= 0.96050E-03 Markov E=    -407.2788685     t=   542996.8
Qu     132333 E=     -391.2702387386 steps=  527 RMS= 0.80471E-03 Markov E=    -407.3043304     t=   542998.4
Qu     132334 E=     -403.5803073166 steps=  593 RMS= 0.81470E-03 Markov E=    -407.3043304     t=   543000.2
Qu     132335 E=     -401.3015187003 steps=  670 RMS= 0.85875E-03 Markov E=    -407.3043304     t=   543002.4
Qu     132336 E=     -407.3061681175 steps=  490 RMS= 0.96468E-03 Markov E=    -407.3043304     t=   543003.8
Qu     132337 E=     -393.6084671209 steps=  486 RMS= 0.71667E-03 Markov E=    -407.3061681     t=   543005.2
Qu     132338 E=     -407.1657660571 steps=  667 RMS= 0.76435E-03 Markov E=    -407.3061681     t=   543007.4
Qu     132339 E=     -401.8538762106 steps=  575 RMS= 0.93739E-03 Markov E=    -407.1657661     t=   543009.2
Qu     132340 E=     -407.2551940365 steps=  674 RMS= 0.88737E-03 Markov E=    -407.1657661     t=   543011.4
Qu     132341 E=     -402.6679344551 steps=  410 RMS= 0.84623E-03 Markov E=    -407.2551940     t=   543012.6
Qu     132342 E=     -407.3052441000 steps=  529 RMS= 0.87808E-03 Markov E=    -407.2551940     t=   543014.2
Qu     132343 E=     -407.3052665432 steps=  445 RMS= 0.99559E-03 Markov E=    -407.3052441     t=   543015.5
Qu     132344 E=     -399.3359532732 steps=  506 RMS= 0.92643E-03 Markov E=    -407.3052665     t=   543016.9
Qu     132345 E=     -386.6255656178 steps=  700 RMS= 0.58682E-03 Markov E=    -407.3052665     t=   543019.3
Qu     132346 E=     -407.3152449564 steps=  542 RMS= 0.95698E-03 Markov E=    -407.3052665     t=   543020.9
Qu     132347 E=     1688.8573282246 steps=  989 RMS= 0.90966E-03 Markov E=    -407.3152450     t=   543024.5
Qu     132348 E=     -396.6325400237 steps=  653 RMS= 0.88369E-03 Markov E=    -407.3152450     t=   543026.7
Qu     132349 E=     -378.7111894929 steps=  878 RMS= 0.62069E-03 Markov E=    -407.3152450     t=   543029.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132350  did not converge
Qu     132350 E=     -383.4727331221 steps=  983 RMS= 0.82288E+09 Markov E=    -407.3152450     t=   543033.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     132351 E=     -401.2387845181 steps=  596 RMS= 0.94362E-03 Markov E=    -407.3152450     t=   543035.1
Qu     132352 E=     -399.8131000191 steps=  747 RMS= 0.78657E-03 Markov E=    -407.3152450     t=   543037.6
Qu     132353 E=     -407.3052229222 steps=  361 RMS= 0.89033E-03 Markov E=    -407.3152450     t=   543038.5
Qu     132354 E=     -403.8232932555 steps=  600 RMS= 0.92371E-03 Markov E=    -407.3052229     t=   543040.5
Qu     132355 E=     -397.2275162133 steps=  857 RMS= 0.83926E-03 Markov E=    -403.8232933     t=   543043.5
Qu     132356 E=     -403.8232783406 steps=  614 RMS= 0.95057E-03 Markov E=    -403.8232933     t=   543045.5
Qu     132357 E=     -403.8240854184 steps=  630 RMS= 0.70588E-03 Markov E=    -403.8232783     t=   543047.5
Qu     132358 E=     -397.3311516421 steps=  696 RMS= 0.99974E-03 Markov E=    -403.8240854     t=   543049.9
Qu     132359 E=     -386.5196834344 steps=  569 RMS= 0.91026E-03 Markov E=    -403.8240854     t=   543051.5
WARNING - Quench  132360  did not converge
Qu     132360 E=   969654.0133365549 steps=10000 RMS=  2.8030     Markov E=    -403.8240854     t=   543093.9
Qu     132361 E=     -403.8232739237 steps=  476 RMS= 0.86638E-03 Markov E=    -403.8240854     t=   543095.2
Qu     132362 E=     -391.7343516056 steps=  759 RMS= 0.92895E-03 Markov E=    -403.8232739     t=   543097.8
Qu     132363 E=     -403.8272691197 steps=  633 RMS= 0.82026E-03 Markov E=    -403.8232739     t=   543099.8
Qu     132364 E=     -395.2264485266 steps= 1104 RMS= 0.60621E-03 Markov E=    -403.8272691     t=   543103.7
Qu     132365 E=     -403.8232874862 steps=  502 RMS= 0.82175E-03 Markov E=    -403.8272691     t=   543105.1
Qu     132366 E=     -403.8233095909 steps=  509 RMS= 0.90698E-03 Markov E=    -403.8232875     t=   543106.6
Qu     132367 E=     -393.2197917810 steps=  661 RMS= 0.70767E-03 Markov E=    -403.8233096     t=   543108.7
Qu     132368 E=     -392.8922243037 steps=  606 RMS= 0.94763E-03 Markov E=    -403.8233096     t=   543110.6
Qu     132369 E=     -390.6619121213 steps= 1165 RMS= 0.80103E-03 Markov E=    -403.8233096     t=   543114.9
Qu     132370 E=     -403.8232941907 steps=  669 RMS= 0.94530E-03 Markov E=    -403.8233096     t=   543117.1
Qu     132371 E=     -400.1851557409 steps=  567 RMS= 0.76570E-03 Markov E=    -403.8232942     t=   543118.8
Qu     132372 E=     -403.8233084330 steps=  851 RMS= 0.85076E-03 Markov E=    -403.8232942     t=   543121.8
Qu     132373 E=     5465.7824319057 steps=  818 RMS= 0.91165E-03 Markov E=    -403.8233084     t=   543124.6
Qu     132374 E=     -392.6464330762 steps=  738 RMS= 0.73230E-03 Markov E=    -403.8233084     t=   543127.1
Qu     132375 E=     -404.2774028019 steps=  614 RMS= 0.81063E-03 Markov E=    -403.8233084     t=   543129.1
Qu     132376 E=     3301.3325141845 steps= 1232 RMS= 0.73571E-03 Markov E=    -404.2774028     t=   543133.7
Qu     132377 E=     -390.0777566097 steps=  820 RMS= 0.73935E-03 Markov E=    -404.2774028     t=   543136.4
Qu     132378 E=     -380.7965398785 steps=  520 RMS= 0.94621E-03 Markov E=    -404.2774028     t=   543137.9
Qu     132379 E=     -404.2763129405 steps=  874 RMS= 0.93406E-03 Markov E=    -404.2774028     t=   543141.0
Qu     132380 E=     -390.3202050199 steps=  776 RMS= 0.83434E-03 Markov E=    -404.2763129     t=   543143.5
Qu     132381 E=     -392.4424534042 steps=  609 RMS= 0.93968E-03 Markov E=    -404.2763129     t=   543145.3
Qu     132382 E=     -391.6381747425 steps=  667 RMS= 0.92591E-03 Markov E=    -404.2763129     t=   543147.4
Qu     132383 E=     -404.2773453516 steps=  754 RMS= 0.72326E-03 Markov E=    -404.2763129     t=   543150.0
Qu     132384 E=     -394.1224545977 steps=  685 RMS= 0.85023E-03 Markov E=    -404.2773454     t=   543152.3
Qu     132385 E=     -404.2773602899 steps=  462 RMS= 0.93453E-03 Markov E=    -404.2773454     t=   543153.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132386  did not converge
Qu     132386 E=   414069.9021485480 steps= 8421 RMS= 0.19009E-01 Markov E=    -404.2773603     t=   543190.5
Qu     132387 E=     -404.2773678734 steps=  783 RMS= 0.99784E-03 Markov E=    -404.2773603     t=   543193.2
Qu     132388 E=     -403.4179163722 steps=  583 RMS= 0.99160E-03 Markov E=    -404.2773679     t=   543194.9
Qu     132389 E=     -404.2773615619 steps=  642 RMS= 0.87121E-03 Markov E=    -404.2773679     t=   543197.0
Qu     132390 E=     -400.5490181056 steps=  658 RMS= 0.89457E-03 Markov E=    -404.2773616     t=   543199.2
Qu     132391 E=     -398.8431387439 steps= 1070 RMS= 0.99043E-03 Markov E=    -404.2773616     t=   543202.9
Qu     132392 E=     -389.5533962926 steps=  836 RMS= 0.91605E-03 Markov E=    -404.2773616     t=   543205.6
Qu     132393 E=     -398.4719227166 steps=  974 RMS= 0.82232E-03 Markov E=    -404.2773616     t=   543209.1
Qu     132394 E=     -403.8234900301 steps=  649 RMS= 0.87364E-03 Markov E=    -404.2773616     t=   543211.2
Qu     132395 E=     -403.7781686784 steps=  763 RMS= 0.88509E-03 Markov E=    -403.8234900     t=   543213.8
Qu     132396 E=     -403.8232870349 steps=  486 RMS= 0.85449E-03 Markov E=    -403.7781687     t=   543215.2
Qu     132397 E=     -389.8696211310 steps=  665 RMS= 0.97519E-03 Markov E=    -403.8232870     t=   543217.4
Qu     132398 E=     -404.2773796760 steps=  701 RMS= 0.95345E-03 Markov E=    -403.8232870     t=   543219.7
Qu     132399 E=     -392.3875180461 steps=  716 RMS= 0.80586E-03 Markov E=    -404.2773797     t=   543222.1
Qu     132400 E=     -400.5348497683 steps=  700 RMS= 0.99299E-03 Markov E=    -404.2773797     t=   543224.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     132401 E=     -400.6819268671 steps=  756 RMS= 0.92434E-03 Markov E=    -400.5348498     t=   543227.0
Qu     132402 E=     -394.3797501130 steps=  910 RMS= 0.75871E-03 Markov E=    -400.6819269     t=   543230.2
Qu     132403 E=     -392.0829477160 steps=  922 RMS= 0.87494E-03 Markov E=    -400.6819269     t=   543233.4
Qu     132404 E=     -400.7402412373 steps=  717 RMS= 0.61229E-03 Markov E=    -400.6819269     t=   543235.8
Qu     132405 E=     -388.7040054780 steps=  890 RMS= 0.82966E-03 Markov E=    -400.7402412     t=   543238.9
Qu     132406 E=     -400.7403939709 steps=  544 RMS= 0.86977E-03 Markov E=    -400.7402412     t=   543240.6
Qu     132407 E=     -397.0703591934 steps=  645 RMS= 0.95361E-03 Markov E=    -400.7403940     t=   543242.7
Qu     132408 E=     -388.3074561448 steps= 1104 RMS= 0.76824E-03 Markov E=    -397.0703592     t=   543246.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132409  did not converge
Qu     132409 E=     -395.0965591793 steps=  995 RMS=  59030.     Markov E=    -397.0703592     t=   543250.0
Qu     132410 E=     -397.0698794844 steps=  395 RMS= 0.90520E-03 Markov E=    -397.0703592     t=   543251.1
Qu     132411 E=     -396.6986627972 steps=  488 RMS= 0.92782E-03 Markov E=    -397.0698795     t=   543252.5
Qu     132412 E=     -381.9566691310 steps=  776 RMS= 0.96092E-03 Markov E=    -396.6986628     t=   543255.0
Qu     132413 E=     -399.1364845005 steps=  867 RMS= 0.82897E-03 Markov E=    -396.6986628     t=   543258.1
Qu     132414 E=     -399.1364480715 steps=  742 RMS= 0.75858E-03 Markov E=    -399.1364845     t=   543260.7
Qu     132415 E=     -385.1402305621 steps=  886 RMS= 0.49520E-03 Markov E=    -399.1364481     t=   543263.7
Qu     132416 E=     -392.3150670372 steps=  905 RMS= 0.82134E-03 Markov E=    -399.1364481     t=   543266.9
Qu     132417 E=     -396.1773154035 steps=  662 RMS= 0.99094E-03 Markov E=    -399.1364481     t=   543269.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132418  did not converge
Qu     132418 E=     -395.2341600560 steps=  993 RMS= 0.34372E-01 Markov E=    -399.1364481     t=   543272.6
Qu     132419 E=     -395.3273529000 steps=  544 RMS= 0.94366E-03 Markov E=    -399.1364481     t=   543274.3
Qu     132420 E=     -397.4903824051 steps=  989 RMS= 0.90685E-03 Markov E=    -395.3273529     t=   543277.9
Qu     132421 E=     -375.9652735605 steps=  719 RMS= 0.92989E-03 Markov E=    -397.4903824     t=   543280.3
Qu     132422 E=     -397.4926691520 steps=  805 RMS= 0.92687E-03 Markov E=    -397.4903824     t=   543283.1
Qu     132423 E=   150888.5158903422 steps= 5211 RMS= 0.92704E-03 Markov E=    -397.4926692     t=   543305.0
Qu     132424 E=     2096.1475278618 steps=  948 RMS= 0.74278E-03 Markov E=    -397.4926692     t=   543308.4
Qu     132425 E=     -394.8631573407 steps=  614 RMS= 0.60759E-03 Markov E=    -397.4926692     t=   543310.4
Qu     132426 E=     -389.1493148529 steps=  789 RMS= 0.92906E-03 Markov E=    -397.4926692     t=   543313.0
WARNING - Quench  132427  did not converge
Qu     132427 E=  1014343.1611062970 steps=10000 RMS=  2.7838     Markov E=    -397.4926692     t=   543357.0
Qu     132428 E=     -394.7758158235 steps=  822 RMS= 0.91906E-03 Markov E=    -397.4926692     t=   543360.0
Qu     132429 E=     -392.5570408652 steps=  646 RMS= 0.93918E-03 Markov E=    -397.4926692     t=   543362.1
Qu     132430 E=     -382.7733710048 steps=  698 RMS= 0.92795E-03 Markov E=    -397.4926692     t=   543364.4
Qu     132431 E=     -381.3377510874 steps=  867 RMS= 0.69444E-03 Markov E=    -397.4926692     t=   543367.4
WARNING - Quench  132432  did not converge
Qu     132432 E=  1341160.6123902580 steps=10000 RMS=  3.6755     Markov E=    -397.4926692     t=   543412.4
Qu     132433 E=     -395.7519954308 steps= 1465 RMS= 0.76747E-03 Markov E=    -397.4926692     t=   543417.6
Qu     132434 E=     -397.6676429647 steps=  803 RMS= 0.79430E-03 Markov E=    -395.7519954     t=   543420.4
Qu     132435 E=     -394.1232552020 steps=  437 RMS= 0.97311E-03 Markov E=    -397.6676430     t=   543421.6
Qu     132436 E=     -399.2601698022 steps=  514 RMS= 0.81032E-03 Markov E=    -397.6676430     t=   543423.2
Qu     132437 E=     -396.0447694014 steps=  437 RMS= 0.76250E-03 Markov E=    -399.2601698     t=   543424.4
Qu     132438 E=     -399.9820381973 steps=  496 RMS= 0.95183E-03 Markov E=    -399.2601698     t=   543425.9
Qu     132439 E=     -397.0730745330 steps=  568 RMS= 0.99540E-03 Markov E=    -399.9820382     t=   543427.7
Qu     132440 E=     -388.2365351579 steps=  683 RMS= 0.95090E-03 Markov E=    -399.9820382     t=   543430.0
Qu     132441 E=     -395.6330796940 steps=  776 RMS= 0.82071E-03 Markov E=    -399.9820382     t=   543432.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132442  did not converge
Qu     132442 E=   149092.7896850891 steps=  345 RMS=  39.823     Markov E=    -399.9820382     t=   543434.2
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     132443 E=     -392.1252003690 steps=  871 RMS= 0.81420E-03 Markov E=    -399.9820382     t=   543437.1
Qu     132444 E=     -387.6921878766 steps=  799 RMS= 0.96590E-03 Markov E=    -399.9820382     t=   543439.8
Qu     132445 E=     -401.1576301709 steps=  551 RMS= 0.89828E-03 Markov E=    -399.9820382     t=   543441.5
Qu     132446 E=     -401.1586292478 steps=  798 RMS= 0.79414E-03 Markov E=    -401.1576302     t=   543444.3
Qu     132447 E=     -401.8525245771 steps=  658 RMS= 0.66650E-03 Markov E=    -401.1586292     t=   543446.4
Qu     132448 E=     -378.2618629493 steps=  850 RMS= 0.92920E-03 Markov E=    -401.8525246     t=   543449.1
Qu     132449 E=     -402.9390452071 steps=  923 RMS= 0.82201E-03 Markov E=    -401.8525246     t=   543452.4
Qu     132450 E=     -402.9390101936 steps=  692 RMS= 0.96204E-03 Markov E=    -402.9390452     t=   543454.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu     132451 E=     -402.9390700851 steps= 1159 RMS= 0.95853E-03 Markov E=    -402.9390102     t=   543458.8
Qu     132452 E=     -386.2015290159 steps=  761 RMS= 0.95379E-03 Markov E=    -402.9390701     t=   543461.3
Qu     132453 E=     -403.2749061094 steps=  726 RMS= 0.83604E-03 Markov E=    -402.9390701     t=   543463.8
Qu     132454 E=     3272.9350650795 steps=  929 RMS= 0.81786E-03 Markov E=    -403.2749061     t=   543467.0
Qu     132455 E=     -403.3169837616 steps=  873 RMS= 0.98609E-03 Markov E=    -403.2749061     t=   543470.0
Qu     132456 E=     -403.2751217199 steps=  444 RMS= 0.96828E-03 Markov E=    -403.3169838     t=   543471.3
Qu     132457 E=     -403.2751216020 steps=  745 RMS= 0.76055E-03 Markov E=    -403.2751217     t=   543473.8
Qu     132458 E=     -403.2751152846 steps=  490 RMS= 0.99818E-03 Markov E=    -403.2751216     t=   543475.2
Qu     132459 E=     -404.9818358026 steps=  700 RMS= 0.78691E-03 Markov E=    -403.2751153     t=   543477.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132460  did not converge
Qu     132460 E=     -390.6569439484 steps=  995 RMS= 0.34557E-02 Markov E=    -404.9818358     t=   543481.2
Qu     132461 E=     -398.3434969768 steps=  827 RMS= 0.91957E-03 Markov E=    -404.9818358     t=   543484.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132462  did not converge
Qu     132462 E=     -397.2099882714 steps=  988 RMS=  2026.3     Markov E=    -404.9818358     t=   543487.6
Qu     132463 E=     -387.8526366973 steps=  857 RMS= 0.55199E-03 Markov E=    -404.9818358     t=   543490.5
Qu     132464 E=     -404.9817306663 steps=  458 RMS= 0.96837E-03 Markov E=    -404.9818358     t=   543491.8
Qu     132465 E=     -405.0211301852 steps=  817 RMS= 0.92240E-03 Markov E=    -404.9817307     t=   543494.6
Qu     132466 E=     -404.8911263831 steps=  764 RMS= 0.88276E-03 Markov E=    -405.0211302     t=   543497.1
Qu     132467 E=     -389.9001911360 steps= 1120 RMS= 0.96703E-03 Markov E=    -404.8911264     t=   543501.1
Qu     132468 E=     -391.9893241829 steps=  782 RMS= 0.95904E-03 Markov E=    -404.8911264     t=   543503.8
Qu     132469 E=     -406.1695645960 steps= 1045 RMS= 0.87261E-03 Markov E=    -404.8911264     t=   543507.5
Qu     132470 E=     -379.3547463145 steps=  858 RMS= 0.53073E-03 Markov E=    -406.1695646     t=   543510.3
Qu     132471 E=     -394.2077040959 steps= 1044 RMS= 0.82245E-03 Markov E=    -406.1695646     t=   543514.1
Qu     132472 E=     -406.1691751839 steps=  579 RMS= 0.80060E-03 Markov E=    -406.1695646     t=   543515.9
Qu     132473 E=     -402.2886371669 steps=  568 RMS= 0.98172E-03 Markov E=    -406.1691752     t=   543517.7
Qu     132474 E=     -398.5126119003 steps=  728 RMS= 0.99205E-03 Markov E=    -402.2886372     t=   543520.1
Qu     132475 E=     -402.2637482671 steps=  660 RMS= 0.99084E-03 Markov E=    -402.2886372     t=   543522.3
Qu     132476 E=     -402.2640330088 steps=  743 RMS= 0.88738E-03 Markov E=    -402.2637483     t=   543524.8
Qu     132477 E=     -399.8307695960 steps=  750 RMS= 0.68213E-03 Markov E=    -402.2640330     t=   543527.4
Qu     132478 E=     -400.8280429698 steps=  887 RMS= 0.97432E-03 Markov E=    -402.2640330     t=   543530.5
Qu     132479 E=     -391.9021018183 steps=  681 RMS= 0.87931E-03 Markov E=    -402.2640330     t=   543532.8
Qu     132480 E=     -384.7996003983 steps= 1059 RMS= 0.75687E-03 Markov E=    -402.2640330     t=   543536.8
Qu     132481 E=     -396.9808380026 steps=  662 RMS= 0.95791E-03 Markov E=    -402.2640330     t=   543539.0
WARNING - Quench  132482  did not converge
Qu     132482 E=   969659.7583322085 steps=10000 RMS=  1.8014     Markov E=    -402.2640330     t=   543586.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132483  did not converge
Qu     132483 E=     -389.2302803464 steps=  989 RMS= 0.63902     Markov E=    -402.2640330     t=   543590.7
Qu     132484 E=     -402.2637936437 steps=  598 RMS= 0.72992E-03 Markov E=    -402.2640330     t=   543592.9
WARNING - Quench  132485  did not converge
Qu     132485 E=  1063074.5913165520 steps=10000 RMS= 0.57888     Markov E=    -402.2637936     t=   543645.7
Qu     132486 E=     -386.7393615370 steps=  684 RMS= 0.79134E-03 Markov E=    -402.2637936     t=   543648.4
Qu     132487 E=     -385.7541692901 steps=  611 RMS= 0.84844E-03 Markov E=    -402.2637936     t=   543650.7
Qu     132488 E=     -387.7172578303 steps=  704 RMS= 0.94410E-03 Markov E=    -402.2637936     t=   543653.4
Qu     132489 E=     -396.3764440320 steps=  930 RMS= 0.83718E-03 Markov E=    -402.2637936     t=   543657.3
Qu     132490 E=     3271.4882198954 steps=  955 RMS= 0.96217E-03 Markov E=    -402.2637936     t=   543661.4
Qu     132491 E=     -402.2637645696 steps=  651 RMS= 0.99528E-03 Markov E=    -402.2637936     t=   543663.9
Qu     132492 E=     -379.3907516728 steps=  824 RMS= 0.60431E-03 Markov E=    -402.2637646     t=   543667.2
Qu     132493 E=     -398.4721876558 steps=  763 RMS= 0.46126E-03 Markov E=    -402.2637646     t=   543670.3
Qu     132494 E=     -401.8833096408 steps=  834 RMS= 0.90337E-03 Markov E=    -402.2637646     t=   543673.7
Qu     132495 E=     -394.2843722136 steps=  650 RMS= 0.83349E-03 Markov E=    -401.8833096     t=   543676.2
Qu     132496 E=     -406.1611192309 steps=  778 RMS= 0.93915E-03 Markov E=    -401.8833096     t=   543679.4
Qu     132497 E=     -392.1974176121 steps=  828 RMS= 0.39861E-03 Markov E=    -406.1611192     t=   543682.9
Qu     132498 E=     -406.1695796903 steps=  499 RMS= 0.81063E-03 Markov E=    -406.1611192     t=   543684.5
Qu     132499 E=     -401.1839599779 steps=  760 RMS= 0.63216E-03 Markov E=    -406.1695797     t=   543687.6
Qu     132500 E=     -403.9374429942 steps=  679 RMS= 0.81709E-03 Markov E=    -406.1695797     t=   543690.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   65.4862 Temperature is now:    1.5000
Qu     132501 E=     -406.1695812413 steps=  786 RMS= 0.82435E-03 Markov E=    -406.1695797     t=   543693.6
WARNING - Quench  132502  did not converge
Qu     132502 E=   947241.7660252532 steps=10000 RMS=  1.8089     Markov E=    -406.1695812     t=   543748.0
Qu     132503 E=     -382.7939205434 steps=  960 RMS= 0.85107E-03 Markov E=    -406.1695812     t=   543752.0
Qu     132504 E=     -400.2148983465 steps=  970 RMS= 0.80724E-03 Markov E=    -406.1695812     t=   543756.2
Qu     132505 E=     -404.9506696485 steps=  507 RMS= 0.73478E-03 Markov E=    -406.1695812     t=   543757.9
Qu     132506 E=     -403.0482092792 steps=  629 RMS= 0.89534E-03 Markov E=    -404.9506696     t=   543760.3
Qu     132507 E=     -382.5608155082 steps=  709 RMS= 0.66970E-03 Markov E=    -404.9506696     t=   543763.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132508  did not converge
Qu     132508 E=   556460.7245916210 steps= 9929 RMS= 0.15739E-01 Markov E=    -404.9506696     t=   543816.5
Qu     132509 E=     -399.4794749361 steps=  704 RMS= 0.70034E-03 Markov E=    -404.9506696     t=   543819.4
Qu     132510 E=     -406.9366146323 steps=  835 RMS= 0.98514E-03 Markov E=    -404.9506696     t=   543822.7
Qu     132511 E=     -389.0219622442 steps=  980 RMS= 0.53629E-03 Markov E=    -406.9366146     t=   543826.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132512  did not converge
Qu     132512 E=     -388.1270668488 steps=  992 RMS= 0.12849E-01 Markov E=    -406.9366146     t=   543831.1
Qu     132513 E=     -383.2979144872 steps=  635 RMS= 0.69995E-03 Markov E=    -406.9366146     t=   543833.2
Qu     132514 E=     -380.5851893817 steps=  775 RMS= 0.67652E-03 Markov E=    -406.9366146     t=   543836.3
Qu     132515 E=     -394.6281600290 steps=  488 RMS= 0.89307E-03 Markov E=    -406.9366146     t=   543837.9
Qu     132516 E=     -392.8165150999 steps=  961 RMS= 0.70446E-03 Markov E=    -406.9366146     t=   543842.0
Qu     132517 E=     -406.4876129195 steps=  884 RMS= 0.76037E-03 Markov E=    -406.9366146     t=   543845.7
WARNING - Quench  132518  did not converge
Qu     132518 E=  5807818.4512508450 steps=10000 RMS=  18.015     Markov E=    -406.4876129     t=   543898.5
Qu     132519 E=     -396.8739917102 steps=  781 RMS= 0.87888E-03 Markov E=    -406.4876129     t=   543901.5
Qu     132520 E=     -403.2700428356 steps=  487 RMS= 0.87999E-03 Markov E=    -406.4876129     t=   543903.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132521  did not converge
Qu     132521 E=     -382.4467483656 steps=  993 RMS=  4.3631     Markov E=    -406.4876129     t=   543907.3
Qu     132522 E=     -393.7468038847 steps=  575 RMS= 0.93933E-03 Markov E=    -406.4876129     t=   543909.4
Qu     132523 E=     -406.4875941742 steps=  689 RMS= 0.98949E-03 Markov E=    -406.4876129     t=   543912.1
Qu     132524 E=     -406.4876148779 steps=  499 RMS= 0.78741E-03 Markov E=    -406.4875942     t=   543913.8
Qu     132525 E=     -394.0872070447 steps=  737 RMS= 0.53205E-03 Markov E=    -406.4876149     t=   543916.6
Qu     132526 E=     -391.7927344112 steps=  728 RMS= 0.98786E-03 Markov E=    -406.4876149     t=   543919.5
Qu     132527 E=     -387.2948445045 steps=  830 RMS= 0.86768E-03 Markov E=    -406.4876149     t=   543922.9
Qu     132528 E=     -400.1868028837 steps=  678 RMS= 0.47384E-03 Markov E=    -406.4876149     t=   543925.5
Qu     132529 E=     -392.2364210184 steps=  882 RMS= 0.90912E-03 Markov E=    -406.4876149     t=   543929.1
Qu     132530 E=     -376.6587595027 steps=  664 RMS= 0.97617E-03 Markov E=    -406.4876149     t=   543931.6
Qu     132531 E=     -402.0471065574 steps=  462 RMS= 0.87529E-03 Markov E=    -406.4876149     t=   543933.0
Qu     132532 E=     -401.5234530770 steps=  883 RMS= 0.85769E-03 Markov E=    -406.4876149     t=   543936.7
Qu     132533 E=     -404.9594675999 steps=  657 RMS= 0.78208E-03 Markov E=    -406.4876149     t=   543939.2
Qu     132534 E=     -399.4538724455 steps= 1261 RMS= 0.81053E-03 Markov E=    -404.9594676     t=   543944.7
WARNING - Quench  132535  did not converge
Qu     132535 E=   929035.4494172080 steps=10000 RMS=  2.0225     Markov E=    -404.9594676     t=   543998.6
Qu     132536 E=     -382.3754677380 steps=  763 RMS= 0.90086E-03 Markov E=    -404.9594676     t=   544001.6
Qu     132537 E=     -404.6267094265 steps=  773 RMS= 0.96938E-03 Markov E=    -404.9594676     t=   544004.7
Qu     132538 E=     -401.0277654452 steps=  726 RMS= 0.93644E-03 Markov E=    -404.9594676     t=   544007.5
WARNING - Quench  132539  did not converge
Qu     132539 E=  1246237.6438739810 steps=10000 RMS=  6.0592     Markov E=    -404.9594676     t=   544060.4
Qu     132540 E=     -404.9549046983 steps=  532 RMS= 0.95330E-03 Markov E=    -404.9594676     t=   544062.3
Qu     132541 E=     -397.0560769970 steps=  683 RMS= 0.85674E-03 Markov E=    -404.9549047     t=   544064.9
Qu     132542 E=     -401.8747556832 steps=  466 RMS= 0.93279E-03 Markov E=    -404.9549047     t=   544066.4
Qu     132543 E=     -388.7841383714 steps=  901 RMS= 0.85900E-03 Markov E=    -404.9549047     t=   544070.0
Qu     132544 E=     -404.9547579444 steps=  540 RMS= 0.81136E-03 Markov E=    -404.9549047     t=   544071.9
WARNING - Quench  132545  did not converge
Qu     132545 E=  1035881.1855161900 steps=10000 RMS=  4.2418     Markov E=    -404.9547579     t=   544124.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132546  did not converge
Qu     132546 E=     -394.9188749100 steps=  989 RMS= 0.91110E-01 Markov E=    -404.9547579     t=   544129.0
Qu     132547 E=     -387.8347014745 steps=  661 RMS= 0.94178E-03 Markov E=    -404.9547579     t=   544131.5
Qu     132548 E=     -398.5436231923 steps=  529 RMS= 0.62986E-03 Markov E=    -404.9547579     t=   544133.3
Qu     132549 E=     -403.8995187950 steps=  699 RMS= 0.96999E-03 Markov E=    -404.9547579     t=   544136.0
Qu     132550 E=     -403.8850952671 steps=  775 RMS= 0.80064E-03 Markov E=    -404.9547579     t=   544139.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu     132551 E=     -402.1248718143 steps=  790 RMS= 0.91699E-03 Markov E=    -404.9547579     t=   544142.3
Qu     132552 E=     -393.9302436408 steps=  529 RMS= 0.99823E-03 Markov E=    -404.9547579     t=   544144.2
Qu     132553 E=     -402.1881689470 steps=  824 RMS= 0.91386E-03 Markov E=    -404.9547579     t=   544147.6
Qu     132554 E=     2962.5664053188 steps=  924 RMS= 0.99887E-03 Markov E=    -404.9547579     t=   544151.6
Qu     132555 E=     -394.4427226267 steps=  829 RMS= 0.78767E-03 Markov E=    -404.9547579     t=   544155.0
Qu     132556 E=     -385.5746548278 steps=  975 RMS= 0.52510E-03 Markov E=    -404.9547579     t=   544159.2
Qu     132557 E=     -389.8359379855 steps=  681 RMS= 0.94659E-03 Markov E=    -404.9547579     t=   544161.9
Qu     132558 E=     -394.2618168786 steps=  915 RMS= 0.82763E-03 Markov E=    -404.9547579     t=   544165.7
Qu     132559 E=     2101.8769049250 steps=  778 RMS= 0.58362E-03 Markov E=    -404.9547579     t=   544168.8
Qu     132560 E=     -387.6162100061 steps=  828 RMS= 0.72290E-03 Markov E=    -404.9547579     t=   544172.2
Qu     132561 E=     -404.9548890180 steps=  517 RMS= 0.87990E-03 Markov E=    -404.9547579     t=   544173.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132562  did not converge
Qu     132562 E=     -388.2794051976 steps=  992 RMS=  10.133     Markov E=    -404.9548890     t=   544178.1
Qu     132563 E=     -405.4330617166 steps=  842 RMS= 0.73297E-03 Markov E=    -404.9548890     t=   544181.7
Qu     132564 E=     -389.0857020485 steps=  962 RMS= 0.95151E-03 Markov E=    -405.4330617     t=   544185.7
Qu     132565 E=     -389.3062997218 steps=  600 RMS= 0.97967E-03 Markov E=    -405.4330617     t=   544187.9
Qu     132566 E=     2972.5770629038 steps=  848 RMS= 0.97582E-03 Markov E=    -405.4330617     t=   544191.5
Qu     132567 E=     -396.1134278767 steps= 1122 RMS= 0.75716E-03 Markov E=    -405.4330617     t=   544196.6
Qu     132568 E=     -384.0169712104 steps=  752 RMS= 0.70266E-03 Markov E=    -405.4330617     t=   544199.6
Qu     132569 E=     -405.4330290415 steps=  828 RMS= 0.91479E-03 Markov E=    -405.4330617     t=   544203.0
Qu     132570 E=     -392.0521896363 steps=  763 RMS= 0.87840E-03 Markov E=    -405.4330290     t=   544206.2
Qu     132571 E=     -404.9007042182 steps=  827 RMS= 0.96151E-03 Markov E=    -405.4330290     t=   544209.5
Qu     132572 E=     -391.8452089433 steps=  875 RMS= 0.77361E-03 Markov E=    -405.4330290     t=   544213.2
Qu     132573 E=     2802.3924782412 steps=  831 RMS= 0.88297E-03 Markov E=    -405.4330290     t=   544216.3
Qu     132574 E=     -388.0679221189 steps=  808 RMS= 0.82506E-03 Markov E=    -405.4330290     t=   544219.6
Qu     132575 E=     -396.6023006688 steps=  686 RMS= 0.82253E-03 Markov E=    -405.4330290     t=   544222.2
Qu     132576 E=     -396.0095533361 steps=  680 RMS= 0.98933E-03 Markov E=    -405.4330290     t=   544224.9
Qu     132577 E=     -399.9357544184 steps=  665 RMS= 0.83383E-03 Markov E=    -405.4330290     t=   544227.4
Qu     132578 E=     -403.9960753756 steps=  523 RMS= 0.74183E-03 Markov E=    -405.4330290     t=   544229.2
Qu     132579 E=     -395.8201892009 steps=  642 RMS= 0.68425E-03 Markov E=    -403.9960754     t=   544231.5
Qu     132580 E=     -382.7843817917 steps=  634 RMS= 0.99797E-03 Markov E=    -403.9960754     t=   544234.0
Qu     132581 E=     -393.9975513322 steps=  708 RMS= 0.75614E-03 Markov E=    -403.9960754     t=   544236.8
Qu     132582 E=     -393.5495520410 steps=  739 RMS= 0.50976E-03 Markov E=    -403.9960754     t=   544239.7
Qu     132583 E=     -400.8486219400 steps=  839 RMS= 0.90470E-03 Markov E=    -403.9960754     t=   544243.0
Qu     132584 E=     -402.0984085015 steps=  547 RMS= 0.84977E-03 Markov E=    -400.8486219     t=   544244.9
Qu     132585 E=     -400.3767148951 steps=  557 RMS= 0.97295E-03 Markov E=    -402.0984085     t=   544246.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132586  did not converge
Qu     132586 E=   390388.8372850857 steps= 9258 RMS= 0.99724E-02 Markov E=    -402.0984085     t=   544295.7
Qu     132587 E=     -396.2242969590 steps=  885 RMS= 0.94480E-03 Markov E=    -402.0984085     t=   544299.4
WARNING - Quench  132588  did not converge
Qu     132588 E=   600898.5976193898 steps=10000 RMS= 0.27788     Markov E=    -402.0984085     t=   544353.1
Qu     132589 E=     -387.9176515689 steps=  648 RMS= 0.82779E-03 Markov E=    -402.0984085     t=   544355.5
Qu     132590 E=     -394.6702904342 steps=  781 RMS= 0.63705E-03 Markov E=    -402.0984085     t=   544358.7
Qu     132591 E=     -397.1100595941 steps=  888 RMS= 0.98557E-03 Markov E=    -402.0984085     t=   544362.4
Qu     132592 E=     -402.7477966458 steps=  878 RMS= 0.92137E-03 Markov E=    -402.0984085     t=   544366.1
Qu     132593 E=     -402.0683181967 steps=  468 RMS= 0.73969E-03 Markov E=    -402.7477966     t=   544367.6
Qu     132594 E=     -402.8157737793 steps=  845 RMS= 0.98482E-03 Markov E=    -402.0683182     t=   544371.1
Qu     132595 E=     -401.2624402045 steps=  479 RMS= 0.95495E-03 Markov E=    -402.8157738     t=   544372.6
Qu     132596 E=     -401.6422484917 steps=  443 RMS= 0.96379E-03 Markov E=    -402.8157738     t=   544374.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132597  did not converge
Qu     132597 E=   417624.8034852464 steps= 7097 RMS= 0.56648E-02 Markov E=    -402.8157738     t=   544412.9
Qu     132598 E=     -386.4007596392 steps=  740 RMS= 0.93495E-03 Markov E=    -402.8157738     t=   544415.8
Qu     132599 E=     -400.2183932911 steps=  805 RMS= 0.92825E-03 Markov E=    -402.8157738     t=   544419.1
WARNING - Quench  132600  did not converge
Qu     132600 E=  1009160.9128379970 steps=10000 RMS=  1.6457     Markov E=    -400.2183933     t=   544471.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     132601 E=     -397.2381866867 steps=  772 RMS= 0.99535E-03 Markov E=    -400.2183933     t=   544474.8
Qu     132602 E=     -399.9716598380 steps=  516 RMS= 0.98466E-03 Markov E=    -400.2183933     t=   544476.6
Qu     132603 E=     -395.5990041491 steps=  795 RMS= 0.73115E-03 Markov E=    -399.9716598     t=   544479.6
Qu     132604 E=     -384.2029782788 steps=  780 RMS= 0.58103E-03 Markov E=    -399.9716598     t=   544482.8
Qu     132605 E=     -388.2284358897 steps=  763 RMS= 0.93591E-03 Markov E=    -399.9716598     t=   544485.8
Qu     132606 E=     -387.7375930425 steps=  784 RMS= 0.64078E-03 Markov E=    -399.9716598     t=   544488.8
Qu     132607 E=     -397.9374066380 steps=  837 RMS= 0.92522E-03 Markov E=    -399.9716598     t=   544492.2
Qu     132608 E=     -400.2704942982 steps=  722 RMS= 0.92845E-03 Markov E=    -399.9716598     t=   544495.0
Qu     132609 E=     -398.1949010489 steps=  729 RMS= 0.75587E-03 Markov E=    -400.2704943     t=   544497.8
Qu     132610 E=     -395.6410639001 steps=  886 RMS= 0.45541E-03 Markov E=    -400.2704943     t=   544501.6
Qu     132611 E=     -400.2049185531 steps=  775 RMS= 0.99481E-03 Markov E=    -400.2704943     t=   544504.7
Qu     132612 E=     -392.4764588789 steps=  772 RMS= 0.57738E-03 Markov E=    -400.2049186     t=   544507.7
Qu     132613 E=     -395.9397128622 steps=  702 RMS= 0.94972E-03 Markov E=    -400.2049186     t=   544510.4
Qu     132614 E=     -397.9220946632 steps=  460 RMS= 0.91598E-03 Markov E=    -400.2049186     t=   544511.8
Qu     132615 E=     -386.8742262401 steps=  574 RMS= 0.86561E-03 Markov E=    -397.9220947     t=   544513.9
Qu     132616 E=     -397.9217637840 steps=  691 RMS= 0.94427E-03 Markov E=    -397.9220947     t=   544516.6
Qu     132617 E=     -394.8234604671 steps=  646 RMS= 0.97334E-03 Markov E=    -397.9217638     t=   544519.0
Qu     132618 E=     -380.0108356551 steps=  856 RMS= 0.69742E-03 Markov E=    -397.9217638     t=   544522.5
Qu     132619 E=     -395.9895704342 steps=  496 RMS= 0.95334E-03 Markov E=    -397.9217638     t=   544524.1
Qu     132620 E=     -376.9771390533 steps=  743 RMS= 0.94736E-03 Markov E=    -395.9895704     t=   544526.9
Qu     132621 E=     -398.3723175829 steps=  716 RMS= 0.81623E-03 Markov E=    -395.9895704     t=   544529.7
Qu     132622 E=     -399.7133875361 steps=  467 RMS= 0.91133E-03 Markov E=    -398.3723176     t=   544531.3
Qu     132623 E=     3313.3646480023 steps=  912 RMS= 0.58725E-03 Markov E=    -399.7133875     t=   544535.1
Qu     132624 E=     -397.8242427563 steps=  886 RMS= 0.97997E-03 Markov E=    -399.7133875     t=   544538.7
Qu     132625 E=     -398.1821670542 steps=  843 RMS= 0.90809E-03 Markov E=    -399.7133875     t=   544542.1
Qu     132626 E=     -384.7204409863 steps= 1070 RMS= 0.73081E-03 Markov E=    -399.7133875     t=   544546.7
Qu     132627 E=     -384.2337290235 steps=  882 RMS= 0.70102E-03 Markov E=    -399.7133875     t=   544549.7
Qu     132628 E=     3319.7538709535 steps= 1122 RMS= 0.89163E-03 Markov E=    -399.7133875     t=   544553.7
Qu     132629 E=     -398.4579040238 steps=  945 RMS= 0.76515E-03 Markov E=    -399.7133875     t=   544556.9
Qu     132630 E=     -398.4062418906 steps=  832 RMS= 0.75240E-03 Markov E=    -399.7133875     t=   544559.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132631  did not converge
Qu     132631 E=     -384.3958066849 steps=  998 RMS= 0.99397E+07 Markov E=    -398.4062419     t=   544563.4
Qu     132632 E=     -394.7729776740 steps=  804 RMS= 0.70027E-03 Markov E=    -398.4062419     t=   544566.2
Qu     132633 E=     -398.4050448585 steps=  401 RMS= 0.78964E-03 Markov E=    -398.4062419     t=   544567.3
WARNING - Quench  132634  did not converge
Qu     132634 E=   938557.4943555373 steps=10000 RMS= 0.66074     Markov E=    -398.4050449     t=   544610.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132635  did not converge
Qu     132635 E=   416618.4143877955 steps= 8566 RMS= 0.72008E-02 Markov E=    -398.4050449     t=   544647.1
Qu     132636 E=     -381.7577501502 steps=  541 RMS= 0.96475E-03 Markov E=    -398.4050449     t=   544648.8
Qu     132637 E=     -398.2603544329 steps=  710 RMS= 0.83535E-03 Markov E=    -398.4050449     t=   544651.1
Qu     132638 E=     -397.2437715884 steps=  502 RMS= 0.96242E-03 Markov E=    -398.4050449     t=   544652.6
Qu     132639 E=     -398.4050344517 steps=  447 RMS= 0.92352E-03 Markov E=    -398.4050449     t=   544653.8
Qu     132640 E=     -398.4050217154 steps= 1060 RMS= 0.92645E-03 Markov E=    -398.4050345     t=   544657.6
Qu     132641 E=     -383.0095652083 steps=  847 RMS= 0.72960E-03 Markov E=    -398.4050217     t=   544660.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132642  did not converge
Qu     132642 E=     -397.8989961352 steps=  995 RMS= 0.24379     Markov E=    -398.4050217     t=   544664.1
Qu     132643 E=     -385.3054981158 steps=  768 RMS= 0.95399E-03 Markov E=    -397.8989961     t=   544666.8
Qu     132644 E=     -395.8681153887 steps=  503 RMS= 0.90407E-03 Markov E=    -397.8989961     t=   544668.3
Qu     132645 E=     -381.8455815766 steps=  706 RMS= 0.83007E-03 Markov E=    -397.8989961     t=   544670.6
Qu     132646 E=     -397.1881538769 steps=  815 RMS= 0.82317E-03 Markov E=    -397.8989961     t=   544673.4
Qu     132647 E=     -393.9984093753 steps= 1246 RMS= 0.94675E-03 Markov E=    -397.1881539     t=   544677.8
Qu     132648 E=     -393.4396834058 steps=  851 RMS= 0.87753E-03 Markov E=    -397.1881539     t=   544680.7
Qu     132649 E=     -398.3721481021 steps=  681 RMS= 0.84239E-03 Markov E=    -397.1881539     t=   544683.0
Qu     132650 E=     -398.3724378603 steps=  697 RMS= 0.97185E-03 Markov E=    -398.3721481     t=   544685.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     132651 E=     -391.6927987810 steps=  860 RMS= 0.96953E-03 Markov E=    -398.3724379     t=   544688.4
Qu     132652 E=     -380.2666798065 steps= 1004 RMS= 0.77824E-03 Markov E=    -398.3724379     t=   544692.0
Qu     132653 E=     -385.0377324691 steps=  831 RMS= 0.84087E-03 Markov E=    -398.3724379     t=   544694.8
Qu     132654 E=     -397.2705422734 steps=  810 RMS= 0.73943E-03 Markov E=    -398.3724379     t=   544697.6
Qu     132655 E=     -381.2902384706 steps=  696 RMS= 0.69051E-03 Markov E=    -398.3724379     t=   544699.9
Qu     132656 E=   148450.3404384940 steps= 4158 RMS= 0.83184E-03 Markov E=    -398.3724379     t=   544717.4
Qu     132657 E=     -382.5623247458 steps=  734 RMS= 0.96433E-03 Markov E=    -398.3724379     t=   544719.9
Qu     132658 E=     -398.3723636675 steps= 1277 RMS= 0.41673E-03 Markov E=    -398.3724379     t=   544724.5
Qu     132659 E=     -394.1936429980 steps=  870 RMS= 0.92629E-03 Markov E=    -398.3723637     t=   544727.5
Qu     132660 E=     -383.4025006849 steps= 1048 RMS= 0.76685E-03 Markov E=    -398.3723637     t=   544731.3
Qu     132661 E=     -395.2660391731 steps=  521 RMS= 0.89995E-03 Markov E=    -398.3723637     t=   544733.0
Qu     132662 E=     -378.4576892710 steps=  918 RMS= 0.92883E-03 Markov E=    -398.3723637     t=   544736.2
Qu     132663 E=     -377.1321232613 steps=  981 RMS= 0.70515E-03 Markov E=    -398.3723637     t=   544739.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132664  did not converge
Qu     132664 E=   373929.9636583665 steps= 9971 RMS= 0.29977E-02 Markov E=    -398.3723637     t=   544783.7
Qu     132665 E=     -398.3723318272 steps=  580 RMS= 0.96179E-03 Markov E=    -398.3723637     t=   544785.5
Qu     132666 E=     -390.5902708259 steps=  956 RMS= 0.73686E-03 Markov E=    -398.3723318     t=   544788.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132667  did not converge
Qu     132667 E=     -382.9129315291 steps=  995 RMS= 0.11409E-01 Markov E=    -398.3723318     t=   544792.6
Qu     132668 E=     -393.5591535106 steps=  970 RMS= 0.64507E-03 Markov E=    -398.3723318     t=   544796.0
Qu     132669 E=     -387.0649321809 steps=  708 RMS= 0.87666E-03 Markov E=    -398.3723318     t=   544798.3
Qu     132670 E=     -398.0930832314 steps=  782 RMS= 0.77491E-03 Markov E=    -398.3723318     t=   544801.0
Qu     132671 E=     -398.8861393007 steps=  622 RMS= 0.75469E-03 Markov E=    -398.0930832     t=   544803.0
Qu     132672 E=     -394.9760617426 steps=  832 RMS= 0.73588E-03 Markov E=    -398.8861393     t=   544805.9
Qu     132673 E=     -372.4576918169 steps=  890 RMS= 0.87605E-03 Markov E=    -398.8861393     t=   544809.1
Qu     132674 E=     -395.5404748136 steps=  487 RMS= 0.99444E-03 Markov E=    -398.8861393     t=   544810.5
Qu     132675 E=     2989.0181969968 steps=  910 RMS= 0.94068E-03 Markov E=    -398.8861393     t=   544813.7
Qu     132676 E=     -393.0227734504 steps=  860 RMS= 0.77272E-03 Markov E=    -398.8861393     t=   544816.5
Qu     132677 E=     -398.2134256577 steps=  710 RMS= 0.91154E-03 Markov E=    -398.8861393     t=   544818.8
Qu     132678 E=     -395.2819760247 steps=  719 RMS= 0.97103E-03 Markov E=    -398.2134257     t=   544821.2
Qu     132679 E=     -394.3704785346 steps=  817 RMS= 0.84806E-03 Markov E=    -398.2134257     t=   544824.1
Qu     132680 E=     -394.5760690753 steps=  830 RMS= 0.82882E-03 Markov E=    -398.2134257     t=   544827.0
Qu     132681 E=     -402.2431092593 steps=  759 RMS= 0.54484E-03 Markov E=    -398.2134257     t=   544829.6
Qu     132682 E=     -381.3616957728 steps=  876 RMS= 0.82997E-03 Markov E=    -402.2431093     t=   544832.6
Qu     132683 E=     -395.4891842402 steps=  419 RMS= 0.65824E-03 Markov E=    -402.2431093     t=   544833.8
Qu     132684 E=     -402.2431040383 steps=  555 RMS= 0.74642E-03 Markov E=    -402.2431093     t=   544835.5
Qu     132685 E=     -402.2430959911 steps=  719 RMS= 0.83988E-03 Markov E=    -402.2431040     t=   544837.9
Qu     132686 E=     -402.2431014029 steps=  464 RMS= 0.78075E-03 Markov E=    -402.2430960     t=   544839.2
Qu     132687 E=     -387.1509858298 steps=  842 RMS= 0.75231E-03 Markov E=    -402.2431014     t=   544842.1
Qu     132688 E=     -396.1829763956 steps=  746 RMS= 0.97720E-03 Markov E=    -402.2431014     t=   544844.6
Qu     132689 E=     -400.9481164009 steps=  503 RMS= 0.84495E-03 Markov E=    -402.2431014     t=   544846.1
Qu     132690 E=     -389.6999447819 steps=  882 RMS= 0.73291E-03 Markov E=    -402.2431014     t=   544849.2
Qu     132691 E=     -397.3024141979 steps=  527 RMS= 0.98559E-03 Markov E=    -402.2431014     t=   544850.8
Qu     132692 E=     -401.9656290171 steps=  668 RMS= 0.81595E-03 Markov E=    -402.2431014     t=   544853.0
Qu     132693 E=     -394.7144260058 steps=  935 RMS= 0.93107E-03 Markov E=    -401.9656290     t=   544856.1
Qu     132694 E=     -402.2431119344 steps=  469 RMS= 0.88939E-03 Markov E=    -401.9656290     t=   544857.4
Qu     132695 E=     -400.8743813732 steps=  508 RMS= 0.91225E-03 Markov E=    -402.2431119     t=   544858.9
Qu     132696 E=     -398.7754998565 steps=  578 RMS= 0.97110E-03 Markov E=    -400.8743814     t=   544860.7
Qu     132697 E=     -390.3409654954 steps=  840 RMS= 0.53266E-03 Markov E=    -398.7754999     t=   544863.6
Qu     132698 E=     -400.1249374806 steps=  815 RMS= 0.76760E-03 Markov E=    -398.7754999     t=   544866.4
Qu     132699 E=     -385.4514848122 steps=  687 RMS= 0.87590E-03 Markov E=    -400.1249375     t=   544868.7
Qu     132700 E=     -397.4530047423 steps= 1174 RMS= 0.84469E-03 Markov E=    -400.1249375     t=   544873.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     132701 E=     -394.9971620458 steps=  921 RMS= 0.88905E-03 Markov E=    -397.4530047     t=   544876.3
Qu     132702 E=     -392.0842237787 steps=  479 RMS= 0.89697E-03 Markov E=    -397.4530047     t=   544877.7
Qu     132703 E=     3282.3348270208 steps= 1131 RMS= 0.54691E-03 Markov E=    -397.4530047     t=   544881.8
Qu     132704 E=     -397.4529475501 steps=  646 RMS= 0.69083E-03 Markov E=    -397.4530047     t=   544883.9
Qu     132705 E=     -393.0916864823 steps=  606 RMS= 0.97282E-03 Markov E=    -397.4529476     t=   544885.9
Qu     132706 E=     -395.5485347986 steps=  756 RMS= 0.98626E-03 Markov E=    -397.4529476     t=   544888.4
Qu     132707 E=     -397.5604897048 steps=  487 RMS= 0.81859E-03 Markov E=    -397.4529476     t=   544889.8
Qu     132708 E=     -397.8374490204 steps=  594 RMS= 0.98390E-03 Markov E=    -397.5604897     t=   544891.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132709  did not converge
Qu     132709 E=  1930796.5718649300 steps= 9912 RMS= 0.38803E-01 Markov E=    -397.8374490     t=   544934.0
Qu     132710 E=     -394.7924942487 steps=  458 RMS= 0.88640E-03 Markov E=    -397.8374490     t=   544935.3
Qu     132711 E=     -400.1477703381 steps=  588 RMS= 0.95428E-03 Markov E=    -397.8374490     t=   544937.1
Qu     132712 E=     -397.9932938485 steps=  467 RMS= 0.91528E-03 Markov E=    -400.1477703     t=   544938.6
Qu     132713 E=     -400.1478135008 steps=  679 RMS= 0.93812E-03 Markov E=    -400.1477703     t=   544940.8
Qu     132714 E=     -400.1478237689 steps=  637 RMS= 0.91152E-03 Markov E=    -400.1478135     t=   544942.9
Qu     132715 E=     -379.9565581545 steps=  749 RMS= 0.80541E-03 Markov E=    -400.1478238     t=   544945.3
Qu     132716 E=     -381.2244804285 steps=  560 RMS= 0.67972E-03 Markov E=    -400.1478238     t=   544947.0
Qu     132717 E=     -399.3524523964 steps=  466 RMS= 0.97053E-03 Markov E=    -400.1478238     t=   544948.6
Qu     132718 E=     -400.1499945915 steps=  579 RMS= 0.92101E-03 Markov E=    -400.1478238     t=   544950.7
Qu     132719 E=     -386.0984083072 steps=  739 RMS= 0.80094E-03 Markov E=    -400.1499946     t=   544953.6
Qu     132720 E=     -400.1478214252 steps=  472 RMS= 0.64562E-03 Markov E=    -400.1499946     t=   544955.2
WARNING - Quench  132721  did not converge
Qu     132721 E=  1014342.4247472120 steps=10000 RMS= 0.44511     Markov E=    -400.1478214     t=   545009.3
Qu     132722 E=     -400.1499856620 steps=  549 RMS= 0.80527E-03 Markov E=    -400.1478214     t=   545011.3
Qu     132723 E=     -400.1477289643 steps=  456 RMS= 0.97665E-03 Markov E=    -400.1499857     t=   545012.7
WARNING - Quench  132724  did not converge
Qu     132724 E=  1050179.4778183390 steps=10000 RMS= 0.47429     Markov E=    -400.1477290     t=   545067.3
Qu     132725 E=     -400.1476843534 steps=  445 RMS= 0.92060E-03 Markov E=    -400.1477290     t=   545068.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     132726 E=     -400.1896005625 steps= 1371 RMS= 0.97723E-03 Markov E=    -400.1476844     t=   545073.9
Qu     132727 E=     -393.7905332892 steps= 1314 RMS= 0.74052E-03 Markov E=    -400.1896006     t=   545079.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132728  did not converge
Qu     132728 E=     -384.5674504333 steps=  983 RMS= 0.65999E-01 Markov E=    -400.1896006     t=   545083.9
Qu     132729 E=     -395.0975425063 steps=  573 RMS= 0.94610E-03 Markov E=    -400.1896006     t=   545086.0
Qu     132730 E=     -394.5852157281 steps=  617 RMS= 0.81776E-03 Markov E=    -400.1896006     t=   545088.4
Qu     132731 E=     -377.2291696022 steps=  798 RMS= 0.89434E-03 Markov E=    -400.1896006     t=   545091.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132732  did not converge
Qu     132732 E=   598616.9326342980 steps= 5558 RMS= 0.24548E-01 Markov E=    -400.1896006     t=   545122.2
Qu     132733 E=     -400.1477853527 steps=  480 RMS= 0.99856E-03 Markov E=    -400.1896006     t=   545123.8
Qu     132734 E=     -388.7117449125 steps=  922 RMS= 0.75194E-03 Markov E=    -400.1477854     t=   545127.7
Qu     132735 E=     -400.1477981469 steps=  636 RMS= 0.95943E-03 Markov E=    -400.1477854     t=   545130.1
Qu     132736 E=     -391.9070632426 steps=  868 RMS= 0.94664E-03 Markov E=    -400.1477981     t=   545133.6
Qu     132737 E=     -399.3524209048 steps=  472 RMS= 0.87734E-03 Markov E=    -400.1477981     t=   545135.1
Qu     132738 E=     -394.1882378104 steps=  656 RMS= 0.77573E-03 Markov E=    -399.3524209     t=   545137.5
Qu     132739 E=     -390.8243679788 steps=  669 RMS= 0.84494E-03 Markov E=    -399.3524209     t=   545140.0
Qu     132740 E=     -401.9078639240 steps=  903 RMS= 0.84375E-03 Markov E=    -399.3524209     t=   545143.7
Qu     132741 E=     -380.5380002427 steps=  635 RMS= 0.75252E-03 Markov E=    -401.9078639     t=   545146.0
Qu     132742 E=     -397.8557722779 steps=  521 RMS= 0.94572E-03 Markov E=    -401.9078639     t=   545147.8
Qu     132743 E=     -389.5695556800 steps=  858 RMS= 0.74497E-03 Markov E=    -401.9078639     t=   545151.4
Qu     132744 E=     -389.5856114021 steps=  871 RMS= 0.81468E-03 Markov E=    -401.9078639     t=   545155.1
Qu     132745 E=     -388.9404946229 steps=  941 RMS= 0.86522E-03 Markov E=    -401.9078639     t=   545159.0
WARNING - Quench  132746  did not converge
Qu     132746 E=  1344421.2235964170 steps=10000 RMS=  1.3499     Markov E=    -401.9078639     t=   545212.5
Qu     132747 E=     -400.1477088803 steps=  674 RMS= 0.80160E-03 Markov E=    -401.9078639     t=   545215.1
Qu     132748 E=     5464.8568007361 steps= 1325 RMS= 0.61160E-03 Markov E=    -401.9078639     t=   545221.1
Qu     132749 E=     -397.3305794410 steps=  547 RMS= 0.97938E-03 Markov E=    -401.9078639     t=   545223.1
Qu     132750 E=     -401.6681535156 steps=  610 RMS= 0.83731E-03 Markov E=    -401.9078639     t=   545225.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     132751 E=     -399.8054367972 steps=  437 RMS= 0.98333E-03 Markov E=    -401.6681535     t=   545226.8
Qu     132752 E=     -401.6681304851 steps=  537 RMS= 0.85013E-03 Markov E=    -401.6681535     t=   545228.7
Qu     132753 E=     -401.6683276625 steps=  575 RMS= 0.96168E-03 Markov E=    -401.6681305     t=   545230.8
Qu     132754 E=     -394.3273294984 steps=  900 RMS= 0.91891E-03 Markov E=    -401.6683277     t=   545234.4
Qu     132755 E=     -382.3005969374 steps=  719 RMS= 0.92729E-03 Markov E=    -394.3273295     t=   545237.2
Qu     132756 E=     -396.9949388338 steps=  964 RMS= 0.71837E-03 Markov E=    -394.3273295     t=   545241.3
Qu     132757 E=     -395.7687321705 steps=  827 RMS= 0.74088E-03 Markov E=    -396.9949388     t=   545244.6
Qu     132758 E=     -387.2881400131 steps=  822 RMS= 0.72119E-03 Markov E=    -395.7687322     t=   545247.9
Qu     132759 E=     -398.1869439983 steps=  740 RMS= 0.98374E-03 Markov E=    -395.7687322     t=   545250.8
Qu     132760 E=     -397.7195588717 steps=  704 RMS= 0.81915E-03 Markov E=    -398.1869440     t=   545253.6
Qu     132761 E=     -381.5472906045 steps=  873 RMS= 0.60946E-03 Markov E=    -397.7195589     t=   545257.2
Qu     132762 E=     -397.7205793100 steps=  736 RMS= 0.98721E-03 Markov E=    -397.7195589     t=   545260.2
Qu     132763 E=     -394.7214960605 steps=  662 RMS= 0.90533E-03 Markov E=    -397.7205793     t=   545262.8
Qu     132764 E=     -381.5306475487 steps=  726 RMS= 0.98896E-03 Markov E=    -397.7205793     t=   545265.7
WARNING - Quench  132765  did not converge
Qu     132765 E=  1031231.8310265090 steps=10000 RMS=  1.1198     Markov E=    -397.7205793     t=   545318.9
Qu     132766 E=     -384.4404571780 steps=  670 RMS= 0.78428E-03 Markov E=    -397.7205793     t=   545321.4
Qu     132767 E=     -388.5951292658 steps=  722 RMS= 0.97410E-03 Markov E=    -397.7205793     t=   545324.3
Qu     132768 E=     -396.9948817187 steps=  721 RMS= 0.95756E-03 Markov E=    -397.7205793     t=   545327.1
Qu     132769 E=     -386.9713570298 steps=  899 RMS= 0.88554E-03 Markov E=    -397.7205793     t=   545331.0
WARNING - Quench  132770  did not converge
Qu     132770 E=  1243250.4929859810 steps=10000 RMS=  10.608     Markov E=    -397.7205793     t=   545385.8
Qu     132771 E=     -397.7195794924 steps=  506 RMS= 0.80288E-03 Markov E=    -397.7205793     t=   545387.5
Qu     132772 E=     -384.9507647256 steps=  508 RMS= 0.99760E-03 Markov E=    -397.7195795     t=   545389.3
Qu     132773 E=     -396.4427387105 steps=  751 RMS= 0.92109E-03 Markov E=    -397.7195795     t=   545392.3
WARNING - Quench  132774  did not converge
Qu     132774 E=   971437.5959582451 steps=10000 RMS= 0.56342E-01 Markov E=    -397.7195795     t=   545445.9
Qu     132775 E=     -390.5540240068 steps=  702 RMS= 0.97593E-03 Markov E=    -397.7195795     t=   545448.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132776  did not converge
Qu     132776 E=     -389.0593068478 steps=  992 RMS= 0.22493E-01 Markov E=    -397.7195795     t=   545453.1
Qu     132777 E=     -394.0587526099 steps=  451 RMS= 0.81343E-03 Markov E=    -397.7195795     t=   545454.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132778  did not converge
Qu     132778 E=     -393.8109112144 steps=  986 RMS=  5.7672     Markov E=    -397.7195795     t=   545458.6
Qu     132779 E=     -393.5564400229 steps=  538 RMS= 0.93351E-03 Markov E=    -397.7195795     t=   545460.5
Qu     132780 E=     -394.1101565303 steps=  628 RMS= 0.92371E-03 Markov E=    -397.7195795     t=   545462.9
Qu     132781 E=     -389.4777908090 steps=  768 RMS= 0.77085E-03 Markov E=    -397.7195795     t=   545466.0
Qu     132782 E=     -392.9007869658 steps= 1602 RMS= 0.73021E-03 Markov E=    -397.7195795     t=   545473.6
Qu     132783 E=     -397.7195438989 steps=  356 RMS= 0.92756E-03 Markov E=    -397.7195795     t=   545474.6
Qu     132784 E=     -396.9949038302 steps=  609 RMS= 0.97450E-03 Markov E=    -397.7195439     t=   545476.9
Qu     132785 E=     -388.6487270199 steps=  540 RMS= 0.98011E-03 Markov E=    -397.7195439     t=   545478.7
Qu     132786 E=     -396.9434955088 steps=  500 RMS= 0.86374E-03 Markov E=    -397.7195439     t=   545480.5
Qu     132787 E=     -391.1601320085 steps=  489 RMS= 0.84622E-03 Markov E=    -397.7195439     t=   545482.1
Qu     132788 E=     -396.9867816632 steps=  675 RMS= 0.88779E-03 Markov E=    -397.7195439     t=   545484.6
Qu     132789 E=     -387.5800134054 steps=  500 RMS= 0.95740E-03 Markov E=    -397.7195439     t=   545486.3
Qu     132790 E=     -397.7195648940 steps=  488 RMS= 0.93943E-03 Markov E=    -397.7195439     t=   545488.0
Qu     132791 E=   147753.1561366837 steps= 4431 RMS= 0.98050E-03 Markov E=    -397.7195649     t=   545511.7
Qu     132792 E=     -393.6625865977 steps=  643 RMS= 0.66769E-03 Markov E=    -397.7195649     t=   545514.2
Qu     132793 E=     -387.5364752182 steps=  818 RMS= 0.79742E-03 Markov E=    -397.7195649     t=   545517.6
Qu     132794 E=     -397.7195619685 steps=  422 RMS= 0.84565E-03 Markov E=    -397.7195649     t=   545518.9
Qu     132795 E=     -395.7526817588 steps=  765 RMS= 0.61571E-03 Markov E=    -397.7195620     t=   545522.1
Qu     132796 E=     -400.9349375562 steps=  977 RMS= 0.71434E-03 Markov E=    -397.7195620     t=   545526.4
Qu     132797 E=     -387.1392256562 steps=  489 RMS= 0.81575E-03 Markov E=    -400.9349376     t=   545528.0
Qu     132798 E=     -394.1544020015 steps=  418 RMS= 0.88398E-03 Markov E=    -400.9349376     t=   545529.3
Qu     132799 E=     -397.9648368315 steps=  710 RMS= 0.72880E-03 Markov E=    -400.9349376     t=   545532.1
Qu     132800 E=     -398.3885492751 steps=  523 RMS= 0.90015E-03 Markov E=    -400.9349376     t=   545533.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     132801 E=     -401.0420167089 steps=  641 RMS= 0.86544E-03 Markov E=    -400.9349376     t=   545536.4
Qu     132802 E=     -399.7299941077 steps=  606 RMS= 0.97798E-03 Markov E=    -401.0420167     t=   545538.7
Qu     132803 E=     -392.1665387620 steps=  676 RMS= 0.81602E-03 Markov E=    -399.7299941     t=   545541.4
Qu     132804 E=     3307.8232985069 steps=  927 RMS= 0.77417E-03 Markov E=    -399.7299941     t=   545545.5
Qu     132805 E=     -394.7568107035 steps=  800 RMS= 0.98554E-03 Markov E=    -399.7299941     t=   545548.7
Qu     132806 E=     -385.0438218905 steps=  749 RMS= 0.83459E-03 Markov E=    -399.7299941     t=   545551.6
Qu     132807 E=   147262.1802901008 steps= 4996 RMS= 0.83890E-03 Markov E=    -399.7299941     t=   545578.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132808  did not converge
Qu     132808 E=   406046.9694658180 steps= 7676 RMS= 0.23165E-02 Markov E=    -399.7299941     t=   545619.0
Qu     132809 E=     2978.4381235822 steps=  727 RMS= 0.62388E-03 Markov E=    -399.7299941     t=   545621.8
Qu     132810 E=     -385.7338774312 steps=  580 RMS= 0.76303E-03 Markov E=    -399.7299941     t=   545624.0
Qu     132811 E=     -388.2273462355 steps=  639 RMS= 0.77187E-03 Markov E=    -399.7299941     t=   545626.4
Qu     132812 E=     3308.6297082620 steps=  793 RMS= 0.93507E-03 Markov E=    -399.7299941     t=   545629.8
Qu     132813 E=     -401.2073991027 steps=  445 RMS= 0.98878E-03 Markov E=    -399.7299941     t=   545631.2
Qu     132814 E=     -391.5162893529 steps=  761 RMS= 0.72951E-03 Markov E=    -401.2073991     t=   545634.3
Qu     132815 E=     -390.9996082995 steps=  577 RMS= 0.92965E-03 Markov E=    -401.2073991     t=   545636.4
Qu     132816 E=     -395.7383476213 steps=  722 RMS= 0.99537E-03 Markov E=    -401.2073991     t=   545639.3
Qu     132817 E=     -401.2331815177 steps=  664 RMS= 0.92762E-03 Markov E=    -401.2073991     t=   545641.9
Qu     132818 E=     -397.8749936661 steps=  847 RMS= 0.78534E-03 Markov E=    -401.2331815     t=   545645.3
Qu     132819 E=     -401.2075925671 steps=  489 RMS= 0.87552E-03 Markov E=    -401.2331815     t=   545646.9
Qu     132820 E=     -401.1565519460 steps=  769 RMS= 0.87730E-03 Markov E=    -401.2075926     t=   545650.1
Qu     132821 E=     -399.4714358293 steps=  750 RMS= 0.91336E-03 Markov E=    -401.1565519     t=   545653.0
Qu     132822 E=     -383.3265863819 steps=  879 RMS= 0.98990E-03 Markov E=    -401.1565519     t=   545656.5
Qu     132823 E=     -401.2074951781 steps=  490 RMS= 0.86995E-03 Markov E=    -401.1565519     t=   545658.2
Qu     132824 E=     -391.4607995343 steps=  833 RMS= 0.62087E-03 Markov E=    -401.2074952     t=   545661.6
Qu     132825 E=     -401.2075743110 steps=  504 RMS= 0.71086E-03 Markov E=    -401.2074952     t=   545663.3
Qu     132826 E=     -399.6829948094 steps=  751 RMS= 0.97501E-03 Markov E=    -401.2075743     t=   545666.4
Qu     132827 E=     -399.4590820791 steps=  706 RMS= 0.85259E-03 Markov E=    -399.6829948     t=   545669.1
Qu     132828 E=     -391.7179788870 steps=  453 RMS= 0.81865E-03 Markov E=    -399.4590821     t=   545670.6
WARNING - Quench  132829  did not converge
Qu     132829 E=  1442936.5871079890 steps=10000 RMS= 0.36451E-01 Markov E=    -399.4590821     t=   545724.0
Qu     132830 E=   147658.0738717263 steps= 5050 RMS= 0.80606E-03 Markov E=    -399.4590821     t=   545750.5
Qu     132831 E=     -397.2522503766 steps=  488 RMS= 0.91402E-03 Markov E=    -399.4590821     t=   545752.1
Qu     132832 E=     -398.8973138420 steps=  682 RMS= 0.97911E-03 Markov E=    -399.4590821     t=   545754.8
Qu     132833 E=     -393.7124536102 steps=  870 RMS= 0.86183E-03 Markov E=    -398.8973138     t=   545758.4
Qu     132834 E=     -394.2370866425 steps=  754 RMS= 0.77976E-03 Markov E=    -398.8973138     t=   545761.4
Qu     132835 E=     -396.8660767867 steps=  769 RMS= 0.95561E-03 Markov E=    -394.2370866     t=   545764.4
Qu     132836 E=     -396.7631102595 steps=  631 RMS= 0.91559E-03 Markov E=    -396.8660768     t=   545766.8
WARNING - Quench  132837  did not converge
Qu     132837 E=  1010672.5184097250 steps=10000 RMS=  4.4694     Markov E=    -396.7631103     t=   545818.6
Qu     132838 E=     -396.7632280750 steps=  501 RMS= 0.94323E-03 Markov E=    -396.7631103     t=   545820.2
Qu     132839 E=     -399.6090676119 steps= 1148 RMS= 0.89512E-03 Markov E=    -396.7632281     t=   545825.3
Qu     132840 E=     -392.8297119607 steps=  733 RMS= 0.79895E-03 Markov E=    -399.6090676     t=   545828.2
Qu     132841 E=     -400.9378200268 steps=  644 RMS= 0.57652E-03 Markov E=    -399.6090676     t=   545830.7
Qu     132842 E=     3309.2701475375 steps=  840 RMS= 0.68725E-03 Markov E=    -400.9378200     t=   545834.1
Qu     132843 E=     -400.3663766199 steps=  456 RMS= 0.83681E-03 Markov E=    -400.9378200     t=   545835.6
Qu     132844 E=     -385.3347192459 steps=  617 RMS= 0.91021E-03 Markov E=    -400.3663766     t=   545837.8
Qu     132845 E=     -397.1047428060 steps=  799 RMS= 0.87164E-03 Markov E=    -400.3663766     t=   545841.1
Qu     132846 E=     -380.7973317041 steps=  716 RMS= 0.92722E-03 Markov E=    -400.3663766     t=   545843.7
Qu     132847 E=     -383.3312087407 steps=  983 RMS= 0.62339E-03 Markov E=    -400.3663766     t=   545848.0
Qu     132848 E=     -397.5113343182 steps=  736 RMS= 0.82656E-03 Markov E=    -400.3663766     t=   545850.9
Qu     132849 E=     3313.1488786799 steps=  892 RMS= 0.99771E-03 Markov E=    -400.3663766     t=   545854.6
Qu     132850 E=     -399.6450717112 steps=  908 RMS= 0.51143E-03 Markov E=    -400.3663766     t=   545858.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     132851 E=     -399.6250711202 steps=  441 RMS= 0.95518E-03 Markov E=    -399.6450717     t=   545859.8
Qu     132852 E=     -385.3798463428 steps=  793 RMS= 0.60459E-03 Markov E=    -399.6250711     t=   545862.9
Qu     132853 E=     -399.6250745428 steps=  648 RMS= 0.85039E-03 Markov E=    -399.6250711     t=   545865.3
Qu     132854 E=     -399.6250751366 steps=  483 RMS= 0.79168E-03 Markov E=    -399.6250745     t=   545866.9
Qu     132855 E=     -398.3091077328 steps=  760 RMS= 0.76387E-03 Markov E=    -399.6250751     t=   545869.9
Qu     132856 E=     -399.6442311380 steps=  949 RMS= 0.84161E-03 Markov E=    -398.3091077     t=   545874.0
Qu     132857 E=     -386.3504464588 steps=  807 RMS= 0.82211E-03 Markov E=    -399.6442311     t=   545877.2
Qu     132858 E=     -399.6026375103 steps=  789 RMS= 0.34367E-03 Markov E=    -399.6442311     t=   545880.3
WARNING - Quench  132859  did not converge
Qu     132859 E=   941929.0134026335 steps=10000 RMS=  2.1571     Markov E=    -399.6026375     t=   545933.4
Qu     132860 E=     -394.8372760325 steps=  788 RMS= 0.97322E-03 Markov E=    -399.6026375     t=   545936.5
Qu     132861 E=     -393.1853904814 steps=  478 RMS= 0.92839E-03 Markov E=    -399.6026375     t=   545938.1
Qu     132862 E=     -391.3197774314 steps=  609 RMS= 0.95609E-03 Markov E=    -399.6026375     t=   545940.2
Qu     132863 E=     -395.2472343270 steps=  734 RMS= 0.45929E-03 Markov E=    -399.6026375     t=   545943.2
Qu     132864 E=     -399.6056745340 steps=  733 RMS= 0.80540E-03 Markov E=    -399.6026375     t=   545946.1
WARNING - Quench  132865  did not converge
Qu     132865 E=  1697780.2068808810 steps=10000 RMS=  1.7176     Markov E=    -399.6056745     t=   546000.7
Qu     132866 E=     -399.6251043533 steps=  584 RMS= 0.92081E-03 Markov E=    -399.6056745     t=   546002.8
Qu     132867 E=     3280.3617476760 steps=  792 RMS= 0.96055E-03 Markov E=    -399.6251044     t=   546006.1
Qu     132868 E=     -398.8898376049 steps=  497 RMS= 0.95074E-03 Markov E=    -399.6251044     t=   546007.9
Qu     132869 E=     -399.3569685661 steps=  606 RMS= 0.90125E-03 Markov E=    -399.6251044     t=   546010.2
Qu     132870 E=     -389.9445082917 steps= 1149 RMS= 0.98464E-03 Markov E=    -399.3569686     t=   546015.5
WARNING - Quench  132871  did not converge
Qu     132871 E=  1253273.7235486570 steps=10000 RMS= 0.79082E-01 Markov E=    -399.3569686     t=   546069.1
Qu     132872 E=     -392.7127159923 steps=  837 RMS= 0.95018E-03 Markov E=    -399.3569686     t=   546072.5
Qu     132873 E=     -400.9759514554 steps=  762 RMS= 0.63479E-03 Markov E=    -399.3569686     t=   546075.5
Qu     132874 E=     -399.6441911148 steps=  637 RMS= 0.97832E-03 Markov E=    -400.9759515     t=   546078.0
Qu     132875 E=     -400.9779750132 steps=  485 RMS= 0.95025E-03 Markov E=    -400.9759515     t=   546079.6
Qu     132876 E=     -383.9087192481 steps=  779 RMS= 0.80180E-03 Markov E=    -400.9779750     t=   546082.6
Qu     132877 E=     -401.0080160919 steps=  629 RMS= 0.92570E-03 Markov E=    -400.9779750     t=   546084.9
Qu     132878 E=     -399.6443243852 steps=  508 RMS= 0.71851E-03 Markov E=    -401.0080161     t=   546086.7
Qu     132879 E=     -400.9780636015 steps=  466 RMS= 0.96669E-03 Markov E=    -401.0080161     t=   546088.2
Qu     132880 E=     3278.0893051290 steps=  830 RMS= 0.78828E-03 Markov E=    -400.9780636     t=   546091.5
Qu     132881 E=     -400.9780166223 steps=  712 RMS= 0.95472E-03 Markov E=    -400.9780636     t=   546094.3
Qu     132882 E=     -397.7887068744 steps=  895 RMS= 0.84309E-03 Markov E=    -400.9780166     t=   546098.1
Qu     132883 E=     -397.7886762738 steps=  650 RMS= 0.88106E-03 Markov E=    -397.7887069     t=   546100.6
Qu     132884 E=     -397.7886844284 steps=  422 RMS= 0.88414E-03 Markov E=    -397.7886763     t=   546102.0
Qu     132885 E=     -393.6197566961 steps=  831 RMS= 0.99194E-03 Markov E=    -397.7886844     t=   546105.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132886  did not converge
Qu     132886 E=     -389.0797208212 steps=  997 RMS= 0.32164E-02 Markov E=    -397.7886844     t=   546109.9
Qu     132887 E=     -397.5647097985 steps=  755 RMS= 0.92480E-03 Markov E=    -397.7886844     t=   546113.1
Qu     132888 E=     -391.0093007189 steps=  614 RMS= 0.96377E-03 Markov E=    -397.7886844     t=   546115.4
Qu     132889 E=     -387.1240681185 steps=  692 RMS= 0.90957E-03 Markov E=    -397.7886844     t=   546118.1
Qu     132890 E=     -376.4854681275 steps=  602 RMS= 0.96472E-03 Markov E=    -397.7886844     t=   546120.2
Qu     132891 E=     -397.7886797305 steps=  559 RMS= 0.76132E-03 Markov E=    -397.7886844     t=   546122.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132892  did not converge
Qu     132892 E=   604871.1803084717 steps= 5703 RMS= 0.60063E-01 Markov E=    -397.7886797     t=   546153.4
Qu     132893 E=     -397.7886868504 steps=  735 RMS= 0.94490E-03 Markov E=    -397.7886797     t=   546156.3
Qu     132894 E=     -397.3840773501 steps=  824 RMS= 0.97551E-03 Markov E=    -397.7886869     t=   546159.6
Qu     132895 E=     -381.7474559535 steps=  742 RMS= 0.83395E-03 Markov E=    -397.3840774     t=   546162.5
Qu     132896 E=     -400.0989923357 steps=  892 RMS= 0.94247E-03 Markov E=    -397.3840774     t=   546166.2
Qu     132897 E=     -400.0955723842 steps=  498 RMS= 0.81284E-03 Markov E=    -400.0989923     t=   546167.9
Qu     132898 E=     -399.2509871692 steps=  945 RMS= 0.69886E-03 Markov E=    -400.0955724     t=   546171.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132899  did not converge
Qu     132899 E=     -382.7245750281 steps=  989 RMS= 0.59533E-01 Markov E=    -399.2509872     t=   546176.2
Qu     132900 E=     -400.2827024410 steps=  764 RMS= 0.91066E-03 Markov E=    -399.2509872     t=   546179.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     132901 E=     -397.3954279394 steps=  589 RMS= 0.77727E-03 Markov E=    -400.2827024     t=   546181.4
Qu     132902 E=     -400.4214327459 steps=  747 RMS= 0.85450E-03 Markov E=    -400.2827024     t=   546184.4
Qu     132903 E=     -398.6900637257 steps=  638 RMS= 0.90012E-03 Markov E=    -400.4214327     t=   546186.9
Qu     132904 E=     -399.9937855267 steps=  734 RMS= 0.82475E-03 Markov E=    -400.4214327     t=   546189.8
Qu     132905 E=     -394.4740875157 steps=  541 RMS= 0.88185E-03 Markov E=    -400.4214327     t=   546191.6
Qu     132906 E=     -399.1388200009 steps= 1107 RMS= 0.60108E-03 Markov E=    -400.4214327     t=   546196.5
Qu     132907 E=     -400.4212454299 steps=  720 RMS= 0.87318E-03 Markov E=    -400.4214327     t=   546199.4
Qu     132908 E=     -400.4211646804 steps=  398 RMS= 0.80022E-03 Markov E=    -400.4212454     t=   546200.6
Qu     132909 E=     -391.3705320163 steps=  774 RMS= 0.83891E-03 Markov E=    -400.4211647     t=   546203.7
Qu     132910 E=     -399.6623833850 steps=  879 RMS= 0.73387E-03 Markov E=    -400.4211647     t=   546207.3
Qu     132911 E=     -400.6243585491 steps=  489 RMS= 0.93757E-03 Markov E=    -400.4211647     t=   546208.9
Qu     132912 E=     -395.9209492485 steps=  611 RMS= 0.90992E-03 Markov E=    -400.6243585     t=   546211.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132913  did not converge
Qu     132913 E=   752796.8872316716 steps= 6882 RMS= 0.55655E-02 Markov E=    -400.6243585     t=   546248.7
Qu     132914 E=     -389.8629904229 steps=  820 RMS= 0.90780E-03 Markov E=    -400.6243585     t=   546252.1
Qu     132915 E=     -385.4885243581 steps=  584 RMS= 0.91146E-03 Markov E=    -400.6243585     t=   546254.2
Qu     132916 E=     -394.5631910204 steps=  906 RMS= 0.81159E-03 Markov E=    -400.6243585     t=   546258.0
Qu     132917 E=     -389.5956958716 steps=  796 RMS= 0.55911E-03 Markov E=    -400.6243585     t=   546261.2
Qu     132918 E=     -379.7631252189 steps=  612 RMS= 0.71939E-03 Markov E=    -400.6243585     t=   546263.3
Qu     132919 E=     -401.9160811715 steps=  608 RMS= 0.84997E-03 Markov E=    -400.6243585     t=   546265.6
Qu     132920 E=     -383.8067114133 steps=  862 RMS= 0.93969E-03 Markov E=    -401.9160812     t=   546269.1
Qu     132921 E=     -401.8556786858 steps=  653 RMS= 0.89529E-03 Markov E=    -401.9160812     t=   546271.6
Qu     132922 E=     -387.4558428323 steps=  740 RMS= 0.90243E-03 Markov E=    -401.8556787     t=   546274.5
Qu     132923 E=     -394.5703740022 steps=  667 RMS= 0.89382E-03 Markov E=    -401.8556787     t=   546277.1
Qu     132924 E=     -400.3220934971 steps=  602 RMS= 0.85138E-03 Markov E=    -401.8556787     t=   546279.3
Qu     132925 E=     -400.8817171469 steps=  468 RMS= 0.95766E-03 Markov E=    -401.8556787     t=   546280.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132926  did not converge
Qu     132926 E=   149177.9971049201 steps=  288 RMS=  9976.5     Markov E=    -401.8556787     t=   546282.2
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle60.232 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     132927 E=     -401.6840883217 steps=  644 RMS= 0.97031E-03 Markov E=    -401.8556787     t=   546284.7
Qu     132928 E=     -388.6327891278 steps= 1145 RMS= 0.92489E-03 Markov E=    -401.6840883     t=   546289.7
Qu     132929 E=     -401.6841081455 steps=  538 RMS= 0.85958E-03 Markov E=    -401.6840883     t=   546291.6
Qu     132930 E=     -397.6991625284 steps=  656 RMS= 0.85190E-03 Markov E=    -401.6841081     t=   546294.1
Qu     132931 E=     -392.2838800155 steps=  540 RMS= 0.72108E-03 Markov E=    -401.6841081     t=   546296.0
Qu     132932 E=     -401.6840440092 steps=  660 RMS= 0.80130E-03 Markov E=    -401.6841081     t=   546298.5
Qu     132933 E=     -394.4941525618 steps=  705 RMS= 0.88185E-03 Markov E=    -401.6840440     t=   546301.3
Qu     132934 E=     -398.2412745451 steps= 1145 RMS= 0.87736E-03 Markov E=    -401.6840440     t=   546306.2
Qu     132935 E=     -401.6840546795 steps=  447 RMS= 0.90173E-03 Markov E=    -401.6840440     t=   546307.6
Qu     132936 E=     -397.2104554427 steps=  793 RMS= 0.96277E-03 Markov E=    -401.6840547     t=   546310.7
Qu     132937 E=     -396.3274166367 steps= 1004 RMS= 0.96575E-03 Markov E=    -401.6840547     t=   546315.2
Qu     132938 E=     -401.2985933736 steps=  730 RMS= 0.90731E-03 Markov E=    -401.6840547     t=   546318.1
Qu     132939 E=     -391.7929831720 steps=  970 RMS= 0.69332E-03 Markov E=    -401.6840547     t=   546322.3
Qu     132940 E=     -385.2307557469 steps=  630 RMS= 0.80689E-03 Markov E=    -401.6840547     t=   546324.5
Qu     132941 E=     -397.6030912757 steps=  633 RMS= 0.80197E-03 Markov E=    -401.6840547     t=   546326.9
Qu     132942 E=     2984.9166782164 steps=  914 RMS= 0.76887E-03 Markov E=    -401.6840547     t=   546330.6
Qu     132943 E=     -402.7579908190 steps=  675 RMS= 0.83346E-03 Markov E=    -401.6840547     t=   546333.3
Qu     132944 E=     -397.2152242195 steps=  797 RMS= 0.94250E-03 Markov E=    -402.7579908     t=   546336.5
Qu     132945 E=     -394.9217052384 steps=  770 RMS= 0.67255E-03 Markov E=    -402.7579908     t=   546339.5
WARNING - Quench  132946  did not converge
Qu     132946 E=  1010008.5378735500 steps=10000 RMS=  7.8152     Markov E=    -402.7579908     t=   546394.0
Qu     132947 E=     -401.6589888042 steps=  652 RMS= 0.88519E-03 Markov E=    -402.7579908     t=   546396.5
Qu     132948 E=     -381.9444515016 steps=  614 RMS= 0.84071E-03 Markov E=    -402.7579908     t=   546398.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132949  did not converge
Qu     132949 E=   149350.5919439908 steps= 4936 RMS= 0.19560E-02 Markov E=    -402.7579908     t=   546424.7
Qu     132950 E=     -395.7769909678 steps=  502 RMS= 0.99636E-03 Markov E=    -402.7579908     t=   546426.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     132951 E=     -393.7242123203 steps=  603 RMS= 0.95731E-03 Markov E=    -402.7579908     t=   546428.6
Qu     132952 E=     -402.9361766675 steps=  452 RMS= 0.97259E-03 Markov E=    -402.7579908     t=   546430.0
Qu     132953 E=     -400.7041738894 steps=  848 RMS= 0.95278E-03 Markov E=    -402.9361767     t=   546433.6
WARNING - Quench  132954  did not converge
Qu     132954 E=   605804.6868576832 steps=10000 RMS= 0.15336     Markov E=    -400.7041739     t=   546487.8
Qu     132955 E=     3275.3234777008 steps=  984 RMS= 0.39118E-03 Markov E=    -400.7041739     t=   546492.0
Qu     132956 E=     -403.3088237240 steps=  886 RMS= 0.97000E-03 Markov E=    -400.7041739     t=   546495.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132957  did not converge
Qu     132957 E=   428799.7828205831 steps= 7027 RMS= 0.47161E-02 Markov E=    -403.3088237     t=   546534.2
Qu     132958 E=     -376.9839370932 steps=  793 RMS= 0.97838E-03 Markov E=    -403.3088237     t=   546537.3
Qu     132959 E=     -396.1806296453 steps=  463 RMS= 0.85592E-03 Markov E=    -403.3088237     t=   546538.8
Qu     132960 E=     -394.0114603772 steps=  763 RMS= 0.51786E-03 Markov E=    -403.3088237     t=   546541.9
Qu     132961 E=     -390.4180037755 steps=  958 RMS= 0.88068E-03 Markov E=    -403.3088237     t=   546545.9
Qu     132962 E=     -393.2999654218 steps=  872 RMS= 0.94381E-03 Markov E=    -403.3088237     t=   546549.6
Qu     132963 E=     -381.2876426775 steps=  836 RMS= 0.93865E-03 Markov E=    -403.3088237     t=   546553.0
Qu     132964 E=     -393.1064999934 steps=  628 RMS= 0.92800E-03 Markov E=    -403.3088237     t=   546555.4
Qu     132965 E=     -396.0713147299 steps=  384 RMS= 0.92114E-03 Markov E=    -403.3088237     t=   546556.5
Qu     132966 E=     2793.1574306756 steps=  562 RMS= 0.96729E-03 Markov E=    -403.3088237     t=   546558.5
Qu     132967 E=     -392.9381755739 steps=  608 RMS= 0.85508E-03 Markov E=    -403.3088237     t=   546560.8
Qu     132968 E=     -377.9745014040 steps= 1144 RMS= 0.96939E-03 Markov E=    -403.3088237     t=   546565.6
Qu     132969 E=     -381.3741820503 steps=  949 RMS= 0.61801E-03 Markov E=    -403.3088237     t=   546569.6
Qu     132970 E=     -387.6874175284 steps=  794 RMS= 0.99719E-03 Markov E=    -403.3088237     t=   546572.8
Qu     132971 E=     -393.7934992809 steps=  868 RMS= 0.94744E-03 Markov E=    -403.3088237     t=   546576.4
Qu     132972 E=     -389.8500367743 steps=  814 RMS= 0.83079E-03 Markov E=    -403.3088237     t=   546579.6
Qu     132973 E=     -385.8295854111 steps=  654 RMS= 0.90850E-03 Markov E=    -403.3088237     t=   546582.1
Qu     132974 E=     -394.6597679342 steps=  700 RMS= 0.91607E-03 Markov E=    -403.3088237     t=   546584.8
Qu     132975 E=     -396.2270683226 steps=  737 RMS= 0.96458E-03 Markov E=    -403.3088237     t=   546587.7
Qu     132976 E=     -384.4794941192 steps=  644 RMS= 0.92744E-03 Markov E=    -403.3088237     t=   546590.0
Qu     132977 E=     -401.0253925096 steps=  336 RMS= 0.99969E-03 Markov E=    -403.3088237     t=   546590.9
Qu     132978 E=     -391.1227330519 steps=  673 RMS= 0.95294E-03 Markov E=    -403.3088237     t=   546593.5
Qu     132979 E=     -391.0444366107 steps= 1048 RMS= 0.76951E-03 Markov E=    -403.3088237     t=   546598.0
Qu     132980 E=     -395.2397650098 steps=  898 RMS= 0.89699E-03 Markov E=    -403.3088237     t=   546601.9
Qu     132981 E=     -403.2416608247 steps=  362 RMS= 0.97473E-03 Markov E=    -403.3088237     t=   546602.9
Qu     132982 E=     -403.2416231644 steps=  729 RMS= 0.99256E-03 Markov E=    -403.2416608     t=   546605.9
Qu     132983 E=     -383.5260021553 steps=  741 RMS= 0.61751E-03 Markov E=    -403.2416232     t=   546608.6
Qu     132984 E=     -398.1853918244 steps=  672 RMS= 0.89938E-03 Markov E=    -403.2416232     t=   546611.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132985  did not converge
Qu     132985 E=     -391.8938431743 steps=  994 RMS= 0.49662E+07 Markov E=    -403.2416232     t=   546615.3
Qu     132986 E=     -396.4049380691 steps=  473 RMS= 0.99550E-03 Markov E=    -403.2416232     t=   546616.9
Qu     132987 E=     -388.6596785905 steps=  711 RMS= 0.95371E-03 Markov E=    -403.2416232     t=   546619.7
Qu     132988 E=     -403.2416836062 steps=  570 RMS= 0.94291E-03 Markov E=    -403.2416232     t=   546621.8
Qu     132989 E=     -385.5703454240 steps=  540 RMS= 0.78048E-03 Markov E=    -403.2416836     t=   546623.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  132990  did not converge
Qu     132990 E=     -394.5517707262 steps=  993 RMS= 0.24195E-02 Markov E=    -403.2416836     t=   546628.0
Qu     132991 E=     -374.8685746298 steps=  977 RMS= 0.76219E-03 Markov E=    -403.2416836     t=   546631.9
Qu     132992 E=     -401.4877800211 steps=  683 RMS= 0.96883E-03 Markov E=    -403.2416836     t=   546634.6
Qu     132993 E=     -396.4599918093 steps= 1192 RMS= 0.48230E-03 Markov E=    -403.2416836     t=   546639.7
Qu     132994 E=     -386.0415451352 steps=  625 RMS= 0.94066E-03 Markov E=    -403.2416836     t=   546642.0
Qu     132995 E=     -394.5537580804 steps=  808 RMS= 0.56509E-03 Markov E=    -403.2416836     t=   546645.1
Qu     132996 E=     -394.1610040586 steps=  569 RMS= 0.73407E-03 Markov E=    -403.2416836     t=   546647.1
Qu     132997 E=     -387.8839539439 steps=  740 RMS= 0.97423E-03 Markov E=    -403.2416836     t=   546650.0
Qu     132998 E=     -391.6976309624 steps= 1192 RMS= 0.84798E-03 Markov E=    -403.2416836     t=   546655.2
Qu     132999 E=     -401.8672559771 steps=  732 RMS= 0.98089E-03 Markov E=    -403.2416836     t=   546658.2
Qu     133000 E=     -385.4272314231 steps=  941 RMS= 0.62174E-03 Markov E=    -403.2416836     t=   546662.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     133001 E=     -396.4507239980 steps=  603 RMS= 0.96257E-03 Markov E=    -403.2416836     t=   546664.6
Qu     133002 E=     -380.8348849249 steps=  637 RMS= 0.87130E-03 Markov E=    -403.2416836     t=   546667.0
Qu     133003 E=     -376.7504643148 steps=  923 RMS= 0.99437E-03 Markov E=    -403.2416836     t=   546670.9
Qu     133004 E=     -392.1061541193 steps=  869 RMS= 0.84744E-03 Markov E=    -403.2416836     t=   546674.5
Qu     133005 E=     -395.3116307680 steps=  766 RMS= 0.93907E-03 Markov E=    -403.2416836     t=   546677.7
Qu     133006 E=     -396.4507917822 steps= 1094 RMS= 0.87533E-03 Markov E=    -403.2416836     t=   546682.5
Qu     133007 E=     -392.6390008221 steps=  790 RMS= 0.89405E-03 Markov E=    -403.2416836     t=   546685.7
Qu     133008 E=     -370.7918025697 steps=  594 RMS= 0.97766E-03 Markov E=    -403.2416836     t=   546687.8
Qu     133009 E=     -396.2041318815 steps=  922 RMS= 0.93289E-03 Markov E=    -403.2416836     t=   546691.6
Qu     133010 E=     -386.7026138292 steps=  794 RMS= 0.99366E-03 Markov E=    -403.2416836     t=   546694.8
Qu     133011 E=     -390.2534158213 steps=  489 RMS= 0.81054E-03 Markov E=    -403.2416836     t=   546696.4
Qu     133012 E=     -378.9131552622 steps=  601 RMS= 0.98085E-03 Markov E=    -403.2416836     t=   546698.5
Qu     133013 E=     -382.6246045940 steps=  970 RMS= 0.74817E-03 Markov E=    -403.2416836     t=   546702.5
Qu     133014 E=     -393.2549020975 steps=  692 RMS= 0.95589E-03 Markov E=    -403.2416836     t=   546705.1
Qu     133015 E=     -398.5555724469 steps=  504 RMS= 0.99082E-03 Markov E=    -403.2416836     t=   546706.8
Qu     133016 E=     -384.9105849367 steps=  707 RMS= 0.95809E-03 Markov E=    -403.2416836     t=   546709.5
Qu     133017 E=     -397.4032349615 steps=  564 RMS= 0.76870E-03 Markov E=    -403.2416836     t=   546711.5
Qu     133018 E=     -394.0846204139 steps=  749 RMS= 0.79828E-03 Markov E=    -403.2416836     t=   546714.5
Qu     133019 E=     2971.6210300722 steps=  718 RMS= 0.82230E-03 Markov E=    -403.2416836     t=   546717.3
Qu     133020 E=     -389.1540290008 steps=  484 RMS= 0.89707E-03 Markov E=    -403.2416836     t=   546718.9
Qu     133021 E=     -391.7558378976 steps=  808 RMS= 0.81299E-03 Markov E=    -403.2416836     t=   546722.2
Qu     133022 E=     -403.2416694462 steps=  428 RMS= 0.81088E-03 Markov E=    -403.2416836     t=   546723.6
Qu     133023 E=     -400.6121579683 steps=  478 RMS= 0.97658E-03 Markov E=    -403.2416694     t=   546725.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133024  did not converge
Qu     133024 E=     -389.9258741247 steps=  991 RMS=  2109.4     Markov E=    -403.2416694     t=   546729.4
Qu     133025 E=     -400.1849022173 steps=  472 RMS= 0.96887E-03 Markov E=    -403.2416694     t=   546730.9
Qu     133026 E=     -393.2688028769 steps=  707 RMS= 0.87778E-03 Markov E=    -400.1849022     t=   546733.7
Qu     133027 E=     -396.4598715705 steps=  704 RMS= 0.95669E-03 Markov E=    -400.1849022     t=   546736.4
Qu     133028 E=     -391.0142751946 steps=  855 RMS= 0.62975E-03 Markov E=    -400.1849022     t=   546739.9
Qu     133029 E=     -393.3460344786 steps=  857 RMS= 0.90045E-03 Markov E=    -400.1849022     t=   546743.4
Qu     133030 E=     -392.9341573110 steps=  854 RMS= 0.82850E-03 Markov E=    -400.1849022     t=   546747.0
Qu     133031 E=     -379.5790663539 steps=  987 RMS= 0.75984E-03 Markov E=    -400.1849022     t=   546751.2
Qu     133032 E=     -393.7121414528 steps=  573 RMS= 0.93500E-03 Markov E=    -400.1849022     t=   546753.2
Qu     133033 E=     -397.8433357282 steps=  984 RMS= 0.92680E-03 Markov E=    -400.1849022     t=   546757.4
Qu     133034 E=     -391.0955580417 steps=  513 RMS= 0.90593E-03 Markov E=    -400.1849022     t=   546759.2
Qu     133035 E=     2089.9177630492 steps=  458 RMS= 0.84728E-03 Markov E=    -400.1849022     t=   546760.6
Qu     133036 E=     -383.0876096489 steps=  867 RMS= 0.92004E-03 Markov E=    -400.1849022     t=   546764.3
Qu     133037 E=     -394.0114135167 steps=  532 RMS= 0.81300E-03 Markov E=    -400.1849022     t=   546766.1
Qu     133038 E=     -395.6461152567 steps=  839 RMS= 0.82002E-03 Markov E=    -400.1849022     t=   546769.5
Qu     133039 E=     -388.2754071233 steps=  839 RMS= 0.71381E-03 Markov E=    -400.1849022     t=   546772.9
Qu     133040 E=     -385.2170005176 steps=  787 RMS= 0.91165E-03 Markov E=    -400.1849022     t=   546776.1
Qu     133041 E=     -392.0791073262 steps=  469 RMS= 0.96832E-03 Markov E=    -400.1849022     t=   546777.6
Qu     133042 E=     -394.1242473650 steps=  634 RMS= 0.90002E-03 Markov E=    -400.1849022     t=   546780.0
Qu     133043 E=     -384.8084695369 steps=  764 RMS= 0.98412E-03 Markov E=    -400.1849022     t=   546783.1
Qu     133044 E=     -394.0573139308 steps=  785 RMS= 0.86466E-03 Markov E=    -400.1849022     t=   546786.3
Qu     133045 E=     -381.4190511129 steps=  399 RMS= 0.93044E-03 Markov E=    -400.1849022     t=   546787.5
Qu     133046 E=     -387.7544768547 steps=  424 RMS= 0.95907E-03 Markov E=    -400.1849022     t=   546788.7
Qu     133047 E=     -374.4121085850 steps=  859 RMS= 0.88307E-03 Markov E=    -400.1849022     t=   546792.0
Qu     133048 E=     2086.2096796131 steps= 1090 RMS= 0.86570E-03 Markov E=    -400.1849022     t=   546796.8
Qu     133049 E=     -387.5695240171 steps= 1048 RMS= 0.97018E-03 Markov E=    -400.1849022     t=   546801.4
Qu     133050 E=     -389.2314570073 steps=  596 RMS= 0.98734E-03 Markov E=    -400.1849022     t=   546803.6
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     133051 E=     -393.0414530312 steps=  735 RMS= 0.89360E-03 Markov E=    -400.1849022     t=   546806.5
Qu     133052 E=     -396.4507681832 steps=  734 RMS= 0.84696E-03 Markov E=    -400.1849022     t=   546809.4
Qu     133053 E=     -391.2210455249 steps=  800 RMS= 0.84273E-03 Markov E=    -400.1849022     t=   546812.5
Qu     133054 E=     -391.6958761231 steps=  776 RMS= 0.98294E-03 Markov E=    -400.1849022     t=   546815.6
Qu     133055 E=     -393.3796682348 steps=  734 RMS= 0.93931E-03 Markov E=    -400.1849022     t=   546818.5
Qu     133056 E=     -393.4135746668 steps=  917 RMS= 0.87213E-03 Markov E=    -400.1849022     t=   546822.2
Qu     133057 E=     -389.8377149243 steps=  702 RMS= 0.75629E-03 Markov E=    -400.1849022     t=   546824.9
Qu     133058 E=     -391.7305111752 steps=  489 RMS= 0.89827E-03 Markov E=    -400.1849022     t=   546826.5
Qu     133059 E=     -396.4600731606 steps=  718 RMS= 0.91305E-03 Markov E=    -400.1849022     t=   546829.3
Qu     133060 E=     -393.8777541799 steps=  938 RMS= 0.76282E-03 Markov E=    -400.1849022     t=   546833.2
Qu     133061 E=     -397.4862444232 steps=  729 RMS= 0.99183E-03 Markov E=    -400.1849022     t=   546836.2
Qu     133062 E=     -390.5991073004 steps=  692 RMS= 0.94526E-03 Markov E=    -397.4862444     t=   546838.9
Qu     133063 E=     -393.7848298087 steps= 1496 RMS= 0.77150E-03 Markov E=    -397.4862444     t=   546845.7
Qu     133064 E=     -394.2932327405 steps= 1167 RMS= 0.66444E-03 Markov E=    -397.4862444     t=   546850.9
Qu     133065 E=     -380.9445026429 steps= 1393 RMS= 0.90651E-03 Markov E=    -397.4862444     t=   546857.0
Qu     133066 E=     -383.6867278824 steps=  603 RMS= 0.98872E-03 Markov E=    -397.4862444     t=   546859.2
Qu     133067 E=     -403.2486464804 steps=  814 RMS= 0.93293E-03 Markov E=    -397.4862444     t=   546862.5
Qu     133068 E=     -401.6796321234 steps=  687 RMS= 0.84988E-03 Markov E=    -403.2486465     t=   546865.3
Qu     133069 E=     -394.9516504512 steps=  807 RMS= 0.85515E-03 Markov E=    -403.2486465     t=   546868.5
Qu     133070 E=     -397.4032240914 steps=  459 RMS= 0.93389E-03 Markov E=    -403.2486465     t=   546870.0
Qu     133071 E=     -395.3653750639 steps=  688 RMS= 0.91720E-03 Markov E=    -403.2486465     t=   546872.6
Qu     133072 E=     -396.4049669207 steps=  621 RMS= 0.87396E-03 Markov E=    -403.2486465     t=   546874.9
Qu     133073 E=     -386.1737933680 steps=  469 RMS= 0.80931E-03 Markov E=    -403.2486465     t=   546876.4
Qu     133074 E=     -396.3802221279 steps=  719 RMS= 0.75935E-03 Markov E=    -403.2486465     t=   546879.2
Qu     133075 E=     -402.8394707238 steps=  408 RMS= 0.83594E-03 Markov E=    -403.2486465     t=   546880.4
Qu     133076 E=     -396.4599300389 steps=  681 RMS= 0.84284E-03 Markov E=    -402.8394707     t=   546883.0
Qu     133077 E=     -386.2617352359 steps=  801 RMS= 0.80117E-03 Markov E=    -402.8394707     t=   546886.2
Qu     133078 E=     -396.4287577057 steps=  816 RMS= 0.90596E-03 Markov E=    -402.8394707     t=   546889.6
Qu     133079 E=     -392.8948087565 steps=  703 RMS= 0.96041E-03 Markov E=    -402.8394707     t=   546892.3
Qu     133080 E=     -394.0119103285 steps=  622 RMS= 0.66510E-03 Markov E=    -402.8394707     t=   546894.6
Qu     133081 E=     -394.0276930045 steps=  473 RMS= 0.82491E-03 Markov E=    -402.8394707     t=   546896.1
Qu     133082 E=     -396.3828078411 steps=  978 RMS= 0.80610E-03 Markov E=    -402.8394707     t=   546900.3
Qu     133083 E=     -393.2998598713 steps=  676 RMS= 0.76813E-03 Markov E=    -402.8394707     t=   546902.9
Qu     133084 E=     -393.2021384998 steps=  732 RMS= 0.88530E-03 Markov E=    -402.8394707     t=   546905.7
Qu     133085 E=     -382.7859626863 steps=  930 RMS= 0.99121E-03 Markov E=    -402.8394707     t=   546909.5
Qu     133086 E=     -386.5703734923 steps=  569 RMS= 0.79515E-03 Markov E=    -402.8394707     t=   546911.5
Qu     133087 E=     -396.4599749036 steps=  825 RMS= 0.93686E-03 Markov E=    -402.8394707     t=   546914.8
Qu     133088 E=     2097.4230068339 steps=  985 RMS= 0.90620E-03 Markov E=    -402.8394707     t=   546918.9
Qu     133089 E=     -385.0514777136 steps=  867 RMS= 0.95711E-03 Markov E=    -402.8394707     t=   546922.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133090  did not converge
Qu     133090 E=     -386.3497780879 steps=  995 RMS= 0.62552E-01 Markov E=    -402.8394707     t=   546926.7
Qu     133091 E=     -396.1066398925 steps=  485 RMS= 0.96365E-03 Markov E=    -402.8394707     t=   546928.3
Qu     133092 E=     -396.4598985836 steps=  665 RMS= 0.78338E-03 Markov E=    -402.8394707     t=   546930.8
Qu     133093 E=     -400.5623945317 steps=  416 RMS= 0.87743E-03 Markov E=    -402.8394707     t=   546932.1
Qu     133094 E=     -387.7062595045 steps=  768 RMS= 0.69208E-03 Markov E=    -402.8394707     t=   546935.1
Qu     133095 E=     -387.1391855284 steps=  694 RMS= 0.84726E-03 Markov E=    -402.8394707     t=   546937.7
Qu     133096 E=     -396.7983779630 steps=  668 RMS= 0.98202E-03 Markov E=    -402.8394707     t=   546940.3
Qu     133097 E=     -393.3011385958 steps=  683 RMS= 0.86015E-03 Markov E=    -402.8394707     t=   546942.9
Qu     133098 E=     -395.6907112158 steps=  554 RMS= 0.80300E-03 Markov E=    -402.8394707     t=   546944.9
Qu     133099 E=     -386.8770745982 steps=  655 RMS= 0.83232E-03 Markov E=    -402.8394707     t=   546947.3
Qu     133100 E=     -383.0969963799 steps=  908 RMS= 0.88969E-03 Markov E=    -402.8394707     t=   546951.1
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     133101 E=     -396.4599636344 steps=  568 RMS= 0.88150E-03 Markov E=    -402.8394707     t=   546953.1
Qu     133102 E=     -394.0121416498 steps=  640 RMS= 0.81196E-03 Markov E=    -402.8394707     t=   546955.5
Qu     133103 E=     -383.9648934094 steps=  778 RMS= 0.95280E-03 Markov E=    -402.8394707     t=   546958.4
Qu     133104 E=     -397.0030053155 steps=  335 RMS= 0.65461E-03 Markov E=    -402.8394707     t=   546959.3
Qu     133105 E=     -396.4601791703 steps=  694 RMS= 0.93694E-03 Markov E=    -402.8394707     t=   546962.0
Qu     133106 E=     -396.4598489368 steps=  485 RMS= 0.99660E-03 Markov E=    -402.8394707     t=   546963.6
Qu     133107 E=     -390.3077268334 steps=  811 RMS= 0.99578E-03 Markov E=    -402.8394707     t=   546966.9
Qu     133108 E=     -392.9374238396 steps=  801 RMS= 0.99475E-03 Markov E=    -402.8394707     t=   546970.1
Qu     133109 E=     -383.5289225844 steps=  749 RMS= 0.97269E-03 Markov E=    -402.8394707     t=   546973.2
Qu     133110 E=     3324.8624534924 steps= 1157 RMS= 0.67670E-03 Markov E=    -402.8394707     t=   546978.2
Qu     133111 E=     -393.3796420020 steps=  679 RMS= 0.78594E-03 Markov E=    -402.8394707     t=   546980.8
Qu     133112 E=     -398.5370896514 steps= 1006 RMS= 0.63648E-03 Markov E=    -402.8394707     t=   546985.3
Qu     133113 E=     -396.1264060642 steps=  639 RMS= 0.89342E-03 Markov E=    -402.8394707     t=   546987.7
Qu     133114 E=     -400.4001625380 steps=  430 RMS= 0.98635E-03 Markov E=    -402.8394707     t=   546989.0
Qu     133115 E=     -400.4973574687 steps=  599 RMS= 0.75498E-03 Markov E=    -402.8394707     t=   546991.2
Qu     133116 E=     -385.5305704131 steps=  576 RMS= 0.75358E-03 Markov E=    -402.8394707     t=   546993.2
Qu     133117 E=     -397.4862651180 steps=  465 RMS= 0.97870E-03 Markov E=    -402.8394707     t=   546994.7
Qu     133118 E=     -394.5435521195 steps=  899 RMS= 0.96031E-03 Markov E=    -397.4862651     t=   546998.5
Qu     133119 E=     -391.3344072020 steps=  637 RMS= 0.89362E-03 Markov E=    -397.4862651     t=   547000.9
Qu     133120 E=     -387.8024708267 steps=  834 RMS= 0.88691E-03 Markov E=    -397.4862651     t=   547004.3
Qu     133121 E=     -393.3795790571 steps=  615 RMS= 0.96402E-03 Markov E=    -397.4862651     t=   547006.6
Qu     133122 E=     -383.4193761373 steps=  789 RMS= 0.97357E-03 Markov E=    -397.4862651     t=   547009.9
Qu     133123 E=     -397.4862623716 steps=  477 RMS= 0.88040E-03 Markov E=    -397.4862651     t=   547011.4
Qu     133124 E=     -397.4862646173 steps=  514 RMS= 0.92172E-03 Markov E=    -397.4862624     t=   547013.1
Qu     133125 E=     2099.2593052847 steps=  773 RMS= 0.94747E-03 Markov E=    -397.4862646     t=   547016.2
Qu     133126 E=     -396.4506312452 steps=  650 RMS= 0.78561E-03 Markov E=    -397.4862646     t=   547018.6
Qu     133127 E=     -376.8338169056 steps=  730 RMS= 0.86453E-03 Markov E=    -397.4862646     t=   547021.5
Qu     133128 E=     -392.6831793955 steps=  942 RMS= 0.84451E-03 Markov E=    -397.4862646     t=   547025.6
Qu     133129 E=     -397.4862645093 steps=  477 RMS= 0.98697E-03 Markov E=    -397.4862646     t=   547027.1
Qu     133130 E=     -395.4127217132 steps= 1156 RMS= 0.82737E-03 Markov E=    -397.4862645     t=   547031.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133131  did not converge
Qu     133131 E=     -391.2153948181 steps=  995 RMS= 0.35817E-02 Markov E=    -397.4862645     t=   547036.3
Qu     133132 E=     -393.1613266742 steps=  576 RMS= 0.93487E-03 Markov E=    -397.4862645     t=   547038.3
Qu     133133 E=     -394.3297369909 steps=  833 RMS= 0.70880E-03 Markov E=    -397.4862645     t=   547041.7
Qu     133134 E=     -403.2416479051 steps=  706 RMS= 0.98391E-03 Markov E=    -397.4862645     t=   547044.5
Qu     133135 E=     -396.3919704901 steps=  612 RMS= 0.99266E-03 Markov E=    -403.2416479     t=   547046.7
Qu     133136 E=     -393.8002193812 steps=  417 RMS= 0.95526E-03 Markov E=    -403.2416479     t=   547048.0
Qu     133137 E=     -389.3309759763 steps=  925 RMS= 0.73772E-03 Markov E=    -403.2416479     t=   547051.9
Qu     133138 E=     -401.0253981982 steps=  439 RMS= 0.96244E-03 Markov E=    -403.2416479     t=   547053.3
Qu     133139 E=     -390.5447662127 steps=  945 RMS= 0.96285E-03 Markov E=    -403.2416479     t=   547057.4
WARNING - Quench  133140  did not converge
Qu     133140 E=  1419938.2566880700 steps=10000 RMS=  1.9507     Markov E=    -403.2416479     t=   547108.6
Qu     133141 E=     -397.9879268784 steps=  559 RMS= 0.94237E-03 Markov E=    -403.2416479     t=   547110.5
Qu     133142 E=     -387.2313255979 steps=  686 RMS= 0.87070E-03 Markov E=    -403.2416479     t=   547113.1
Qu     133143 E=     -393.0264350063 steps=  742 RMS= 0.64845E-03 Markov E=    -403.2416479     t=   547116.1
WARNING - Quench  133144  did not converge
Qu     133144 E=   974475.2332629046 steps=10000 RMS= 0.73118     Markov E=    -403.2416479     t=   547169.8
Qu     133145 E=     -397.9257228669 steps=  801 RMS= 0.78812E-03 Markov E=    -403.2416479     t=   547173.1
Qu     133146 E=     -396.4599541984 steps=  649 RMS= 0.76996E-03 Markov E=    -403.2416479     t=   547175.5
Qu     133147 E=     -393.2788273098 steps=  745 RMS= 0.85837E-03 Markov E=    -403.2416479     t=   547178.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133148  did not converge
Qu     133148 E=     -372.0663138266 steps=  993 RMS= 0.57218E-01 Markov E=    -403.2416479     t=   547182.9
Qu     133149 E=     -396.2670210466 steps=  583 RMS= 0.90296E-03 Markov E=    -403.2416479     t=   547185.1
Qu     133150 E=     -396.7096989487 steps=  639 RMS= 0.96337E-03 Markov E=    -396.2670210     t=   547187.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     133151 E=     -397.5555652522 steps=  627 RMS= 0.79289E-03 Markov E=    -396.7096989     t=   547189.8
Qu     133152 E=     -396.7115693952 steps=  598 RMS= 0.93491E-03 Markov E=    -397.5555653     t=   547192.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133153  did not converge
Qu     133153 E=   419035.5626202394 steps= 7478 RMS= 0.65556E-01 Markov E=    -396.7115694     t=   547231.3
Qu     133154 E=     3312.2467384640 steps=  826 RMS= 0.78165E-03 Markov E=    -396.7115694     t=   547234.7
Qu     133155 E=     -391.5702471556 steps=  768 RMS= 0.97715E-03 Markov E=    -396.7115694     t=   547237.8
Qu     133156 E=     -396.8599327872 steps=  589 RMS= 0.83393E-03 Markov E=    -396.7115694     t=   547239.9
Qu     133157 E=     -395.2036584248 steps=  500 RMS= 0.99272E-03 Markov E=    -396.8599328     t=   547241.6
Qu     133158 E=     -395.2034481722 steps=  825 RMS= 0.52856E-03 Markov E=    -395.2036584     t=   547245.0
Qu     133159 E=     -396.1295618711 steps=  860 RMS= 0.89086E-03 Markov E=    -395.2034482     t=   547248.5
WARNING - Quench  133160  did not converge
Qu     133160 E=  1063634.5160647200 steps=10000 RMS=  1.2221     Markov E=    -396.1295619     t=   547302.6
Qu     133161 E=     -395.2036292829 steps=  467 RMS= 0.49878E-03 Markov E=    -396.1295619     t=   547304.0
Qu     133162 E=     -388.0782565558 steps=  614 RMS= 0.99269E-03 Markov E=    -395.2036293     t=   547306.3
Qu     133163 E=     -385.7094314024 steps=  918 RMS= 0.68910E-03 Markov E=    -395.2036293     t=   547310.0
Qu     133164 E=     -392.4993134483 steps=  930 RMS= 0.80300E-03 Markov E=    -395.2036293     t=   547313.9
Qu     133165 E=     -395.2036436159 steps=  560 RMS= 0.86218E-03 Markov E=    -395.2036293     t=   547315.9
Qu     133166 E=     -395.9270208092 steps=  487 RMS= 0.82932E-03 Markov E=    -395.2036436     t=   547317.5
Qu     133167 E=     -391.6107358834 steps=  693 RMS= 0.80196E-03 Markov E=    -395.9270208     t=   547320.2
Qu     133168 E=     -392.0944798771 steps=  988 RMS= 0.92652E-03 Markov E=    -395.9270208     t=   547324.4
Qu     133169 E=     -392.4011870872 steps=  687 RMS= 0.98773E-03 Markov E=    -395.9270208     t=   547327.0
Qu     133170 E=     -400.3296988595 steps=  841 RMS= 0.77402E-03 Markov E=    -395.9270208     t=   547330.5
Qu     133171 E=     -393.9241721815 steps=  387 RMS= 0.95501E-03 Markov E=    -400.3296989     t=   547331.6
Qu     133172 E=     -392.3942988183 steps=  723 RMS= 0.73442E-03 Markov E=    -400.3296989     t=   547334.4
Qu     133173 E=     -392.1504562561 steps=  752 RMS= 0.82209E-03 Markov E=    -400.3296989     t=   547337.3
Qu     133174 E=     -398.9304762427 steps=  613 RMS= 0.84485E-03 Markov E=    -400.3296989     t=   547339.6
Qu     133175 E=     -398.2175536277 steps=  396 RMS= 0.91904E-03 Markov E=    -398.9304762     t=   547340.8
WARNING - Quench  133176  did not converge
Qu     133176 E=   969436.0658639293 steps=10000 RMS=  7.2732     Markov E=    -398.2175536     t=   547394.6
Qu     133177 E=     -393.9200574126 steps=  498 RMS= 0.91870E-03 Markov E=    -398.2175536     t=   547396.3
Qu     133178 E=     -393.9201278326 steps=  512 RMS= 0.88855E-03 Markov E=    -398.2175536     t=   547398.0
Qu     133179 E=     -393.9201540539 steps=  468 RMS= 0.96447E-03 Markov E=    -398.2175536     t=   547399.5
Qu     133180 E=     -393.9423851168 steps=  364 RMS= 0.87589E-03 Markov E=    -398.2175536     t=   547400.6
Qu     133181 E=     -398.2175440538 steps=  369 RMS= 0.97732E-03 Markov E=    -398.2175536     t=   547401.6
Qu     133182 E=     -392.0902120497 steps=  434 RMS= 0.94425E-03 Markov E=    -398.2175441     t=   547402.9
Qu     133183 E=     -379.5438402376 steps= 1228 RMS= 0.61592E-03 Markov E=    -398.2175441     t=   547408.4
Qu     133184 E=     -394.4285478459 steps=  729 RMS= 0.80167E-03 Markov E=    -398.2175441     t=   547411.3
Qu     133185 E=     -383.2618705774 steps=  836 RMS= 0.82949E-03 Markov E=    -398.2175441     t=   547414.7
Qu     133186 E=     -390.2439878657 steps=  805 RMS= 0.88997E-03 Markov E=    -398.2175441     t=   547418.1
Qu     133187 E=     -397.9231551728 steps=  599 RMS= 0.87653E-03 Markov E=    -398.2175441     t=   547420.3
Qu     133188 E=     -377.3518272371 steps=  946 RMS= 0.61955E-03 Markov E=    -397.9231552     t=   547424.4
Qu     133189 E=     -395.8956460942 steps=  575 RMS= 0.86884E-03 Markov E=    -397.9231552     t=   547426.5
Qu     133190 E=     -397.9231452316 steps=  390 RMS= 0.72212E-03 Markov E=    -397.9231552     t=   547427.6
Qu     133191 E=     2970.2408600272 steps=  677 RMS= 0.79415E-03 Markov E=    -397.9231452     t=   547430.2
Qu     133192 E=     -372.5033158243 steps=  950 RMS= 0.88779E-03 Markov E=    -397.9231452     t=   547434.3
Qu     133193 E=     -393.7820372263 steps=  636 RMS= 0.64502E-03 Markov E=    -397.9231452     t=   547436.6
Qu     133194 E=     -397.9231494572 steps=  642 RMS= 0.99086E-03 Markov E=    -397.9231452     t=   547439.1
Qu     133195 E=     -397.9236928316 steps=  755 RMS= 0.55858E-03 Markov E=    -397.9231495     t=   547442.1
Qu     133196 E=     -388.2824334765 steps=  606 RMS= 0.91538E-03 Markov E=    -397.9236928     t=   547444.4
Qu     133197 E=     -391.4333421846 steps= 1199 RMS= 0.86070E-03 Markov E=    -397.9236928     t=   547449.7
Qu     133198 E=     -387.2669662590 steps=  567 RMS= 0.96485E-03 Markov E=    -397.9236928     t=   547451.7
Qu     133199 E=     -397.9230945042 steps=  333 RMS= 0.94113E-03 Markov E=    -397.9236928     t=   547452.6
Qu     133200 E=     -396.7955779536 steps=  480 RMS= 0.86847E-03 Markov E=    -397.9230945     t=   547454.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     133201 E=     -393.1361760389 steps=  670 RMS= 0.94648E-03 Markov E=    -397.9230945     t=   547456.8
Qu     133202 E=     -398.4346697532 steps=  400 RMS= 0.96255E-03 Markov E=    -397.9230945     t=   547458.0
Qu     133203 E=     -399.2176060908 steps=  516 RMS= 0.83808E-03 Markov E=    -398.4346698     t=   547459.8
Qu     133204 E=     -389.5499251063 steps=  839 RMS= 0.44337E-03 Markov E=    -399.2176061     t=   547463.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133205  did not converge
Qu     133205 E=   416879.7339794036 steps= 6793 RMS= 0.38527E-02 Markov E=    -399.2176061     t=   547499.8
Qu     133206 E=     -389.7674317935 steps= 1001 RMS= 0.92135E-03 Markov E=    -399.2176061     t=   547504.2
Qu     133207 E=     -375.1069143874 steps=  932 RMS= 0.85329E-03 Markov E=    -399.2176061     t=   547508.3
Qu     133208 E=     -399.0001484161 steps=  431 RMS= 0.97180E-03 Markov E=    -399.2176061     t=   547509.6
Qu     133209 E=     -389.6580320313 steps=  834 RMS= 0.90431E-03 Markov E=    -399.0001484     t=   547513.0
Qu     133210 E=     -395.7385458284 steps=  578 RMS= 0.95549E-03 Markov E=    -399.0001484     t=   547515.2
Qu     133211 E=     -389.9485813075 steps=  846 RMS= 0.95650E-03 Markov E=    -399.0001484     t=   547518.7
Qu     133212 E=     -394.9830479062 steps=  785 RMS= 0.83655E-03 Markov E=    -399.0001484     t=   547521.8
Qu     133213 E=     -397.9908897728 steps=  576 RMS= 0.98183E-03 Markov E=    -399.0001484     t=   547523.9
Qu     133214 E=     -375.9250262435 steps=  663 RMS= 0.90452E-03 Markov E=    -399.0001484     t=   547526.5
Qu     133215 E=     -389.0593098508 steps= 1218 RMS= 0.64892E-03 Markov E=    -399.0001484     t=   547531.9
Qu     133216 E=     -375.8183404104 steps=  812 RMS= 0.96474E-03 Markov E=    -399.0001484     t=   547535.2
Qu     133217 E=     -375.8525852442 steps= 1041 RMS= 0.86407E-03 Markov E=    -399.0001484     t=   547539.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133218  did not converge
Qu     133218 E=     -391.1237019698 steps=  982 RMS= 0.38808E-01 Markov E=    -399.0001484     t=   547543.9
Qu     133219 E=     -398.6927919408 steps=  669 RMS= 0.79468E-03 Markov E=    -399.0001484     t=   547546.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133220  did not converge
Qu     133220 E=     -379.3076930856 steps=  994 RMS= 0.40848E-01 Markov E=    -398.6927919     t=   547550.9
Qu     133221 E=     -382.2710128034 steps=  980 RMS= 0.99904E-03 Markov E=    -398.6927919     t=   547554.9
Qu     133222 E=     -396.7074539979 steps=  663 RMS= 0.77037E-03 Markov E=    -398.6927919     t=   547557.4
WARNING - Quench  133223  did not converge
Qu     133223 E=  1264816.1720176940 steps=10000 RMS=  13.819     Markov E=    -398.6927919     t=   547611.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133224  did not converge
Qu     133224 E=     -384.0431667878 steps=  994 RMS= 0.59885E-01 Markov E=    -398.6927919     t=   547615.9
Qu     133225 E=     -398.6927526235 steps=  696 RMS= 0.88967E-03 Markov E=    -398.6927919     t=   547618.6
Qu     133226 E=     -398.6944416976 steps=  792 RMS= 0.90757E-03 Markov E=    -398.6927526     t=   547621.8
Qu     133227 E=     -383.8979599860 steps=  579 RMS= 0.87020E-03 Markov E=    -398.6944417     t=   547623.9
Qu     133228 E=     -380.8762835582 steps= 1137 RMS= 0.82962E-03 Markov E=    -398.6944417     t=   547628.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     133229 E=     -397.3104897446 steps= 1318 RMS= 0.95548E-03 Markov E=    -398.6944417     t=   547633.8
Qu     133230 E=     6747.9030116796 steps=  987 RMS= 0.96267E-03 Markov E=    -398.6944417     t=   547638.0
Qu     133231 E=     -398.6927784315 steps=  672 RMS= 0.69344E-03 Markov E=    -398.6944417     t=   547640.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133232  did not converge
Qu     133232 E=   429777.9066468730 steps= 8691 RMS= 0.64270E-02 Markov E=    -398.6927784     t=   547687.5
Qu     133233 E=     -392.0411483419 steps=  932 RMS= 0.54070E-03 Markov E=    -398.6927784     t=   547691.4
Qu     133234 E=     -388.0891719574 steps=  764 RMS= 0.92988E-03 Markov E=    -398.6927784     t=   547694.4
Qu     133235 E=     -388.0699157584 steps=  843 RMS= 0.74070E-03 Markov E=    -398.6927784     t=   547697.7
Qu     133236 E=     -399.8230790172 steps=  768 RMS= 0.89726E-03 Markov E=    -398.6927784     t=   547700.9
Qu     133237 E=     -390.7713264632 steps=  854 RMS= 0.52505E-03 Markov E=    -399.8230790     t=   547704.4
Qu     133238 E=     -399.0069092974 steps=  598 RMS= 0.89137E-03 Markov E=    -399.8230790     t=   547706.6
Qu     133239 E=     -389.7904257343 steps=  659 RMS= 0.84328E-03 Markov E=    -399.0069093     t=   547709.1
Qu     133240 E=     -399.0069206302 steps=  427 RMS= 0.94493E-03 Markov E=    -399.0069093     t=   547710.5
Qu     133241 E=     4468.9591735446 steps=  909 RMS= 0.91593E-03 Markov E=    -399.0069206     t=   547714.1
Qu     133242 E=     -390.2687388625 steps=  693 RMS= 0.87357E-03 Markov E=    -399.0069206     t=   547716.8
Qu     133243 E=     -389.8967430046 steps=  610 RMS= 0.85111E-03 Markov E=    -399.0069206     t=   547719.0
Qu     133244 E=     -395.7385240277 steps=  606 RMS= 0.96156E-03 Markov E=    -399.0069206     t=   547721.3
Qu     133245 E=     -396.1327026406 steps=  594 RMS= 0.86334E-03 Markov E=    -395.7385240     t=   547723.4
Qu     133246 E=     -391.3025477981 steps=  700 RMS= 0.97661E-03 Markov E=    -396.1327026     t=   547726.1
Qu     133247 E=     -381.4509563021 steps=  626 RMS= 0.76881E-03 Markov E=    -396.1327026     t=   547728.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133248  did not converge
Qu     133248 E=     -392.7402189650 steps=  988 RMS= 0.32335E-01 Markov E=    -396.1327026     t=   547732.9
Qu     133249 E=     -388.5325117734 steps=  704 RMS= 0.99298E-03 Markov E=    -396.1327026     t=   547735.5
Qu     133250 E=     -386.7119135240 steps=  664 RMS= 0.81510E-03 Markov E=    -396.1327026     t=   547738.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     133251 E=     -396.1327243845 steps=  465 RMS= 0.91649E-03 Markov E=    -396.1327026     t=   547739.5
Qu     133252 E=     -386.4990606974 steps=  793 RMS= 0.92937E-03 Markov E=    -396.1327244     t=   547742.7
Qu     133253 E=   147648.2864909636 steps= 5390 RMS= 0.94339E-03 Markov E=    -396.1327244     t=   547770.3
Qu     133254 E=     -380.2294027374 steps=  745 RMS= 0.57497E-03 Markov E=    -396.1327244     t=   547773.3
Qu     133255 E=     -389.7362229499 steps=  587 RMS= 0.82601E-03 Markov E=    -396.1327244     t=   547775.4
Qu     133256 E=     -393.1961804561 steps=  578 RMS= 0.99416E-03 Markov E=    -396.1327244     t=   547777.5
Qu     133257 E=     -396.1327109780 steps=  534 RMS= 0.98072E-03 Markov E=    -396.1327244     t=   547779.4
Qu     133258 E=     -391.6504068929 steps=  916 RMS= 0.68404E-03 Markov E=    -396.1327110     t=   547783.3
Qu     133259 E=     -391.6556374942 steps=  738 RMS= 0.69656E-03 Markov E=    -396.1327110     t=   547786.2
Qu     133260 E=     -387.9163373793 steps=  768 RMS= 0.73808E-03 Markov E=    -396.1327110     t=   547789.3
Qu     133261 E=     -391.2783821548 steps=  751 RMS= 0.79881E-03 Markov E=    -396.1327110     t=   547792.3
Qu     133262 E=     -394.9892464429 steps=  833 RMS= 0.72058E-03 Markov E=    -396.1327110     t=   547795.7
Qu     133263 E=     -388.5325903979 steps=  885 RMS= 0.75987E-03 Markov E=    -394.9892464     t=   547799.4
Qu     133264 E=     -397.7108811134 steps=  740 RMS= 0.97433E-03 Markov E=    -394.9892464     t=   547802.3
Qu     133265 E=     -387.4093094149 steps=  698 RMS= 0.97492E-03 Markov E=    -397.7108811     t=   547805.0
Qu     133266 E=     -390.7268905878 steps=  804 RMS= 0.77589E-03 Markov E=    -397.7108811     t=   547808.3
Qu     133267 E=     -383.7274372644 steps=  608 RMS= 0.88311E-03 Markov E=    -397.7108811     t=   547810.5
WARNING - Quench  133268  did not converge
Qu     133268 E=  1689957.6325520160 steps=10000 RMS=  6.5338     Markov E=    -397.7108811     t=   547865.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133269  did not converge
Qu     133269 E=   562172.5080193301 steps= 6705 RMS= 0.19856E-02 Markov E=    -397.7108811     t=   547900.8
Qu     133270 E=     -396.8292111762 steps=  703 RMS= 0.69159E-03 Markov E=    -397.7108811     t=   547903.6
Qu     133271 E=     -397.7108346842 steps=  444 RMS= 0.80131E-03 Markov E=    -397.7108811     t=   547905.0
Qu     133272 E=     -380.7746770405 steps=  775 RMS= 0.95371E-03 Markov E=    -397.7108347     t=   547908.1
Qu     133273 E=     -390.1935780591 steps=  602 RMS= 0.72559E-03 Markov E=    -397.7108347     t=   547910.4
Qu     133274 E=     -396.0887481212 steps=  685 RMS= 0.96612E-03 Markov E=    -397.7108347     t=   547913.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133275  did not converge
Qu     133275 E=     -391.6555986291 steps=  997 RMS= 0.62618E-02 Markov E=    -397.7108347     t=   547917.6
Qu     133276 E=     -388.5345283044 steps=  741 RMS= 0.94736E-03 Markov E=    -397.7108347     t=   547920.5
Qu     133277 E=     -389.4647541319 steps=  678 RMS= 0.70469E-03 Markov E=    -397.7108347     t=   547923.1
Qu     133278 E=     -392.4412528442 steps=  552 RMS= 0.88854E-03 Markov E=    -397.7108347     t=   547925.1
Qu     133279 E=     -392.8755289151 steps=  756 RMS= 0.96412E-03 Markov E=    -397.7108347     t=   547928.1
Qu     133280 E=     -398.6652483386 steps=  634 RMS= 0.80977E-03 Markov E=    -397.7108347     t=   547930.6
Qu     133281 E=     -384.1502654278 steps=  929 RMS= 0.81738E-03 Markov E=    -398.6652483     t=   547934.4
Qu     133282 E=     -393.2445306111 steps=  481 RMS= 0.59310E-03 Markov E=    -398.6652483     t=   547936.0
Qu     133283 E=     -394.1979834551 steps=  447 RMS= 0.81891E-03 Markov E=    -398.6652483     t=   547937.5
Qu     133284 E=     -391.2697294901 steps= 1214 RMS= 0.51961E-03 Markov E=    -398.6652483     t=   547942.8
Qu     133285 E=     -390.1612132181 steps=  849 RMS= 0.90530E-03 Markov E=    -398.6652483     t=   547946.4
WARNING - Quench  133286  did not converge
Qu     133286 E=  1035624.5189072830 steps=10000 RMS=  1.9763     Markov E=    -398.6652483     t=   548000.9
Qu     133287 E=     -399.2650798712 steps=  592 RMS= 0.80100E-03 Markov E=    -398.6652483     t=   548003.1
Qu     133288 E=     -399.7662006442 steps=  457 RMS= 0.98768E-03 Markov E=    -399.2650799     t=   548004.6
Qu     133289 E=     -393.6448219515 steps=  864 RMS= 0.85483E-03 Markov E=    -399.7662006     t=   548008.3
Qu     133290 E=     -386.8657002401 steps=  736 RMS= 0.79787E-03 Markov E=    -399.7662006     t=   548011.2
Qu     133291 E=     -398.6318561329 steps=  454 RMS= 0.96574E-03 Markov E=    -399.7662006     t=   548012.7
Qu     133292 E=     -397.4123640321 steps=  497 RMS= 0.76423E-03 Markov E=    -398.6318561     t=   548014.4
Qu     133293 E=     -378.1242568555 steps=  816 RMS= 0.98776E-03 Markov E=    -398.6318561     t=   548017.7
Qu     133294 E=     3551.6447890848 steps=  809 RMS= 0.89187E-03 Markov E=    -398.6318561     t=   548021.0
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     133295 E=     -392.4493703993 steps=  931 RMS= 0.89119E-03 Markov E=    -398.6318561     t=   548025.0
Qu     133296 E=     2105.8935216112 steps=  932 RMS= 0.89347E-03 Markov E=    -398.6318561     t=   548028.8
Qu     133297 E=     -394.3917241965 steps=  755 RMS= 0.88413E-03 Markov E=    -398.6318561     t=   548031.9
Qu     133298 E=     -399.0773346242 steps=  456 RMS= 0.97466E-03 Markov E=    -398.6318561     t=   548033.4
Qu     133299 E=     -388.3774124985 steps=  491 RMS= 0.92747E-03 Markov E=    -399.0773346     t=   548035.0
Qu     133300 E=     -394.8694583031 steps=  717 RMS= 0.94907E-03 Markov E=    -399.0773346     t=   548037.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     133301 E=     -399.8522371724 steps=  516 RMS= 0.86057E-03 Markov E=    -399.0773346     t=   548039.6
Qu     133302 E=     -381.5523686847 steps=  785 RMS= 0.96865E-03 Markov E=    -399.8522372     t=   548042.8
Qu     133303 E=     -393.6544609754 steps=  834 RMS= 0.81222E-03 Markov E=    -399.8522372     t=   548046.3
Qu     133304 E=     -396.6573369412 steps=  381 RMS= 0.99071E-03 Markov E=    -399.8522372     t=   548047.4
Qu     133305 E=     -399.8522016206 steps=  428 RMS= 0.93926E-03 Markov E=    -399.8522372     t=   548048.8
Qu     133306 E=     -377.6324969525 steps=  721 RMS= 0.78233E-03 Markov E=    -399.8522016     t=   548051.6
Qu     133307 E=     -393.8172640355 steps=  757 RMS= 0.95432E-03 Markov E=    -399.8522016     t=   548054.6
Qu     133308 E=     -387.5571115641 steps=  740 RMS= 0.67793E-03 Markov E=    -399.8522016     t=   548057.7
Qu     133309 E=     -394.0619198354 steps=  655 RMS= 0.82345E-03 Markov E=    -399.8522016     t=   548060.3
Qu     133310 E=     -397.2512539355 steps=  604 RMS= 0.81330E-03 Markov E=    -399.8522016     t=   548062.5
Qu     133311 E=     -395.9500694139 steps=  501 RMS= 0.67381E-03 Markov E=    -399.8522016     t=   548064.1
Qu     133312 E=     -393.0313906533 steps=  774 RMS= 0.95234E-03 Markov E=    -399.8522016     t=   548067.2
Qu     133313 E=     -377.7744966276 steps=  812 RMS= 0.75760E-03 Markov E=    -399.8522016     t=   548070.6
Qu     133314 E=     -397.0650837751 steps=  734 RMS= 0.38632E-03 Markov E=    -399.8522016     t=   548073.6
Qu     133315 E=     -397.0650317235 steps=  529 RMS= 0.88420E-03 Markov E=    -397.0650838     t=   548075.4
Qu     133316 E=     -395.4740392741 steps=  583 RMS= 0.90838E-03 Markov E=    -397.0650317     t=   548077.5
Qu     133317 E=     -394.6116262711 steps=  476 RMS= 0.70088E-03 Markov E=    -397.0650317     t=   548079.0
Qu     133318 E=     -397.0650500311 steps=  566 RMS= 0.97202E-03 Markov E=    -397.0650317     t=   548081.0
Qu     133319 E=     -395.7327181682 steps=  658 RMS= 0.86548E-03 Markov E=    -397.0650500     t=   548083.5
Qu     133320 E=     -399.5729717409 steps=  502 RMS= 0.99344E-03 Markov E=    -397.0650500     t=   548085.3
Qu     133321 E=     -394.6928829908 steps=  963 RMS= 0.84435E-03 Markov E=    -399.5729717     t=   548089.5
Qu     133322 E=     -395.0308654386 steps=  741 RMS= 0.62025E-03 Markov E=    -399.5729717     t=   548092.4
Qu     133323 E=     -396.2174702888 steps=  592 RMS= 0.73018E-03 Markov E=    -399.5729717     t=   548094.6
Qu     133324 E=     -392.0959744881 steps=  799 RMS= 0.74114E-03 Markov E=    -399.5729717     t=   548097.8
Qu     133325 E=     -399.5729253917 steps=  662 RMS= 0.98431E-03 Markov E=    -399.5729717     t=   548100.4
Qu     133326 E=     -384.0980137749 steps=  604 RMS= 0.79800E-03 Markov E=    -399.5729254     t=   548102.6
Qu     133327 E=     -390.2560311396 steps=  541 RMS= 0.99582E-03 Markov E=    -399.5729254     t=   548104.6
Qu     133328 E=     2971.4532006054 steps=  815 RMS= 0.99411E-03 Markov E=    -399.5729254     t=   548107.9
Qu     133329 E=     -381.6655708358 steps=  800 RMS= 0.71162E-03 Markov E=    -399.5729254     t=   548111.1
Qu     133330 E=     -387.2661671231 steps=  683 RMS= 0.72577E-03 Markov E=    -399.5729254     t=   548113.8
Qu     133331 E=     -394.8456117689 steps=  879 RMS= 0.84034E-03 Markov E=    -399.5729254     t=   548117.4
Qu     133332 E=     -389.7082739765 steps=  787 RMS= 0.65808E-03 Markov E=    -399.5729254     t=   548120.6
Qu     133333 E=     -401.0109501446 steps=  397 RMS= 0.98894E-03 Markov E=    -399.5729254     t=   548121.7
Qu     133334 E=     -389.5331853517 steps=  904 RMS= 0.90490E-03 Markov E=    -401.0109501     t=   548125.5
Qu     133335 E=     -386.9162533031 steps=  770 RMS= 0.75280E-03 Markov E=    -401.0109501     t=   548128.6
Qu     133336 E=     -393.5588901400 steps=  671 RMS= 0.92555E-03 Markov E=    -401.0109501     t=   548131.1
Qu     133337 E=     -388.3803156613 steps=  799 RMS= 0.76758E-03 Markov E=    -401.0109501     t=   548134.2
Qu     133338 E=     -399.8530723144 steps=  505 RMS= 0.91444E-03 Markov E=    -401.0109501     t=   548135.9
Qu     133339 E=     -391.4574965354 steps=  724 RMS= 0.98297E-03 Markov E=    -401.0109501     t=   548138.8
Qu     133340 E=     -390.3055995375 steps= 1073 RMS= 0.91168E-03 Markov E=    -401.0109501     t=   548143.3
Qu     133341 E=     -401.2955362801 steps=  843 RMS= 0.79441E-03 Markov E=    -401.0109501     t=   548146.9
Qu     133342 E=     -401.2955204286 steps=  616 RMS= 0.96461E-03 Markov E=    -401.2955363     t=   548149.0
Qu     133343 E=     -388.7705196578 steps=  722 RMS= 0.97272E-03 Markov E=    -401.2955204     t=   548151.4
Qu     133344 E=     -390.8414117972 steps=  637 RMS= 0.94577E-03 Markov E=    -401.2955204     t=   548153.5
Qu     133345 E=     -397.4030786003 steps=  454 RMS= 0.95332E-03 Markov E=    -401.2955204     t=   548154.8
Qu     133346 E=     -393.7729463426 steps=  661 RMS= 0.90749E-03 Markov E=    -401.2955204     t=   548156.9
Qu     133347 E=     -394.9556410281 steps=  627 RMS= 0.97470E-03 Markov E=    -401.2955204     t=   548158.9
Qu     133348 E=     -385.8771030786 steps=  776 RMS= 0.86827E-03 Markov E=    -401.2955204     t=   548161.5
Qu     133349 E=     -399.5473060244 steps=  416 RMS= 0.71746E-03 Markov E=    -401.2955204     t=   548162.6
Qu     133350 E=     -394.6949484160 steps=  578 RMS= 0.99401E-03 Markov E=    -401.2955204     t=   548164.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     133351 E=     -401.8509071023 steps=  509 RMS= 0.99859E-03 Markov E=    -401.2955204     t=   548166.0
Qu     133352 E=     -393.3952273755 steps=  778 RMS= 0.91514E-03 Markov E=    -401.8509071     t=   548168.6
Qu     133353 E=     -384.8300373494 steps=  566 RMS= 0.76528E-03 Markov E=    -401.8509071     t=   548170.4
Qu     133354 E=     -395.8154250749 steps=  404 RMS= 0.87387E-03 Markov E=    -401.8509071     t=   548171.6
Qu     133355 E=     -396.9889182235 steps=  421 RMS= 0.90409E-03 Markov E=    -401.8509071     t=   548172.8
Qu     133356 E=     -401.0109884155 steps=  621 RMS= 0.90596E-03 Markov E=    -401.8509071     t=   548174.8
Qu     133357 E=     -392.3101779897 steps=  867 RMS= 0.83335E-03 Markov E=    -401.0109884     t=   548177.8
Qu     133358 E=     -393.2167524097 steps=  826 RMS= 0.88933E-03 Markov E=    -401.0109884     t=   548180.7
Qu     133359 E=     -401.0109481160 steps=  394 RMS= 0.92687E-03 Markov E=    -401.0109884     t=   548181.7
Qu     133360 E=     -395.0309501448 steps= 1342 RMS= 0.98174E-03 Markov E=    -401.0109481     t=   548186.7
Qu     133361 E=     -393.5625932886 steps=  606 RMS= 0.89383E-03 Markov E=    -401.0109481     t=   548188.7
Qu     133362 E=     -391.9364068529 steps=  828 RMS= 0.89336E-03 Markov E=    -401.0109481     t=   548191.5
Qu     133363 E=     -401.9141168312 steps=  903 RMS= 0.76287E-03 Markov E=    -401.0109481     t=   548194.7
Qu     133364 E=     -402.6745160280 steps=  679 RMS= 0.92469E-03 Markov E=    -401.9141168     t=   548197.0
Qu     133365 E=     -401.9140983211 steps=  540 RMS= 0.86873E-03 Markov E=    -402.6745160     t=   548198.6
Qu     133366 E=     -401.9272763266 steps=  764 RMS= 0.82831E-03 Markov E=    -401.9140983     t=   548201.2
Qu     133367 E=     -401.4463564359 steps=  756 RMS= 0.78225E-03 Markov E=    -401.9272763     t=   548203.8
Qu     133368 E=     -401.9167149585 steps=  854 RMS= 0.85899E-03 Markov E=    -401.9272763     t=   548206.7
Qu     133369 E=     -402.7038881931 steps=  478 RMS= 0.97564E-03 Markov E=    -401.9167150     t=   548208.1
Qu     133370 E=     -400.6731967611 steps=  714 RMS= 0.84774E-03 Markov E=    -402.7038882     t=   548210.5
Qu     133371 E=     -397.7232135190 steps=  865 RMS= 0.79886E-03 Markov E=    -400.6731968     t=   548213.5
Qu     133372 E=     -400.6314776009 steps=  530 RMS= 0.90871E-03 Markov E=    -400.6731968     t=   548215.1
Qu     133373 E=     -402.7182645798 steps=  789 RMS= 0.73813E-03 Markov E=    -400.6314776     t=   548217.7
Qu     133374 E=     -398.6330725537 steps=  432 RMS= 0.94272E-03 Markov E=    -402.7182646     t=   548219.0
Qu     133375 E=     -402.7037084808 steps=  359 RMS= 0.92450E-03 Markov E=    -402.7182646     t=   548219.9
Qu     133376 E=     3316.9322696638 steps=  994 RMS= 0.81777E-03 Markov E=    -402.7037085     t=   548223.3
Qu     133377 E=     -402.7129972841 steps=  532 RMS= 0.91421E-03 Markov E=    -402.7037085     t=   548224.9
Qu     133378 E=     -402.7038974634 steps=  545 RMS= 0.99310E-03 Markov E=    -402.7129973     t=   548226.6
Qu     133379 E=     -397.3365777418 steps=  519 RMS= 0.93160E-03 Markov E=    -402.7038975     t=   548228.1
Qu     133380 E=     -394.5541067353 steps=  880 RMS= 0.95557E-03 Markov E=    -402.7038975     t=   548231.3
Qu     133381 E=     -399.1313261515 steps=  492 RMS= 0.85048E-03 Markov E=    -402.7038975     t=   548232.8
Qu     133382 E=     -401.4771218624 steps=  479 RMS= 0.81095E-03 Markov E=    -399.1313262     t=   548234.2
Qu     133383 E=     -397.6873751549 steps=  831 RMS= 0.98625E-03 Markov E=    -401.4771219     t=   548237.1
Qu     133384 E=     -401.4768020210 steps=  641 RMS= 0.91466E-03 Markov E=    -401.4771219     t=   548239.2
Qu     133385 E=     -402.7135098196 steps=  708 RMS= 0.87352E-03 Markov E=    -401.4768020     t=   548241.5
Qu     133386 E=     -399.5721422638 steps=  553 RMS= 0.94516E-03 Markov E=    -402.7135098     t=   548243.2
Qu     133387 E=     -393.9577449290 steps=  841 RMS= 0.54554E-03 Markov E=    -402.7135098     t=   548246.2
Qu     133388 E=     -398.9278939125 steps=  803 RMS= 0.76356E-03 Markov E=    -402.7135098     t=   548248.8
Qu     133389 E=     -402.7038998460 steps=  653 RMS= 0.83396E-03 Markov E=    -398.9278939     t=   548250.9
Qu     133390 E=     -386.1962875281 steps=  969 RMS= 0.96247E-03 Markov E=    -402.7038998     t=   548254.4
Qu     133391 E=     -401.4765724508 steps=  520 RMS= 0.88849E-03 Markov E=    -402.7038998     t=   548256.0
Qu     133392 E=     -401.4770180517 steps=  515 RMS= 0.90165E-03 Markov E=    -401.4765725     t=   548257.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133393  did not converge
Qu     133393 E=     -401.4786665792 steps=  992 RMS= 0.24728E-01 Markov E=    -401.4770181     t=   548261.2
Qu     133394 E=     -399.8578616793 steps=  647 RMS= 0.81344E-03 Markov E=    -401.4786666     t=   548263.4
Qu     133395 E=     -402.7307953371 steps=  764 RMS= 0.86716E-03 Markov E=    -399.8578617     t=   548266.0
Qu     133396 E=     -397.2664281021 steps=  827 RMS= 0.70165E-03 Markov E=    -402.7307953     t=   548268.8
Qu     133397 E=     -400.6314495848 steps=  491 RMS= 0.88257E-03 Markov E=    -402.7307953     t=   548270.2
Qu     133398 E=     -402.7038761151 steps=  476 RMS= 0.93946E-03 Markov E=    -402.7307953     t=   548271.6
Qu     133399 E=     -398.9978113360 steps=  644 RMS= 0.81351E-03 Markov E=    -402.7038761     t=   548273.7
Qu     133400 E=     -402.7653957041 steps=  761 RMS= 0.72285E-03 Markov E=    -402.7038761     t=   548276.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     133401 E=     -401.0364840696 steps=  744 RMS= 0.89452E-03 Markov E=    -402.7653957     t=   548278.8
Qu     133402 E=     -393.4432564879 steps=  551 RMS= 0.93600E-03 Markov E=    -402.7653957     t=   548280.4
Qu     133403 E=     -402.7132665109 steps=  677 RMS= 0.66417E-03 Markov E=    -402.7653957     t=   548282.6
Qu     133404 E=     -402.7148334031 steps=  730 RMS= 0.68635E-03 Markov E=    -402.7132665     t=   548285.1
Qu     133405 E=     -402.7132284960 steps=  564 RMS= 0.76644E-03 Markov E=    -402.7148334     t=   548286.8
WARNING - Quench  133406  did not converge
Qu     133406 E=  1071939.2834909140 steps=10000 RMS=  1.4924     Markov E=    -402.7132285     t=   548330.0
Qu     133407 E=     -395.7829789620 steps=  535 RMS= 0.95779E-03 Markov E=    -402.7132285     t=   548331.6
Qu     133408 E=     -402.7039068981 steps=  624 RMS= 0.81552E-03 Markov E=    -402.7132285     t=   548333.6
Qu     133409 E=     -398.7980124843 steps=  845 RMS= 0.73968E-03 Markov E=    -402.7039069     t=   548336.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133410  did not converge
Qu     133410 E=  1031945.7462576850 steps= 7819 RMS= 0.46730E-01 Markov E=    -402.7039069     t=   548370.8
Qu     133411 E=     -402.7038475359 steps=  439 RMS= 0.90072E-03 Markov E=    -402.7039069     t=   548372.0
Qu     133412 E=     -396.6682487190 steps=  612 RMS= 0.91038E-03 Markov E=    -402.7038475     t=   548374.0
Qu     133413 E=     -402.2634908164 steps=  621 RMS= 0.82503E-03 Markov E=    -402.7038475     t=   548376.0
Qu     133414 E=     -400.1206118790 steps=  796 RMS= 0.84799E-03 Markov E=    -402.2634908     t=   548378.7
Qu     133415 E=     -396.1474327993 steps=  952 RMS= 0.91346E-03 Markov E=    -402.2634908     t=   548381.9
Qu     133416 E=     -401.0870567681 steps=  791 RMS= 0.98442E-03 Markov E=    -402.2634908     t=   548384.6
Qu     133417 E=     -381.4851863826 steps=  675 RMS= 0.83557E-03 Markov E=    -401.0870568     t=   548386.7
Qu     133418 E=     3262.9371183276 steps=  653 RMS= 0.88504E-03 Markov E=    -401.0870568     t=   548388.9
Qu     133419 E=     -402.2636590290 steps=  598 RMS= 0.79327E-03 Markov E=    -401.0870568     t=   548390.8
Qu     133420 E=     -392.0462158482 steps=  508 RMS= 0.85950E-03 Markov E=    -402.2636590     t=   548392.2
WARNING - Quench  133421  did not converge
Qu     133421 E=  1009986.8182013890 steps=10000 RMS= 0.48747     Markov E=    -402.2636590     t=   548434.4
Qu     133422 E=     -402.2529267015 steps=  604 RMS= 0.74365E-03 Markov E=    -402.2636590     t=   548436.3
Qu     133423 E=     -388.3060810679 steps=  572 RMS= 0.99108E-03 Markov E=    -402.2529267     t=   548438.1
Qu     133424 E=     3327.9737238031 steps= 1363 RMS= 0.94926E-03 Markov E=    -402.2529267     t=   548443.1
Qu     133425 E=     -399.1709355789 steps=  629 RMS= 0.93900E-03 Markov E=    -402.2529267     t=   548445.2
Qu     133426 E=     -402.2585238290 steps=  682 RMS= 0.96703E-03 Markov E=    -402.2529267     t=   548447.4
Qu     133427 E=     -389.5613363291 steps=  637 RMS= 0.69385E-03 Markov E=    -402.2585238     t=   548449.5
Qu     133428 E=     -402.2635641874 steps=  515 RMS= 0.95332E-03 Markov E=    -402.2585238     t=   548451.0
Qu     133429 E=     -402.2556715661 steps=  628 RMS= 0.94475E-03 Markov E=    -402.2635642     t=   548453.0
Qu     133430 E=     -395.3788494054 steps=  857 RMS= 0.68152E-03 Markov E=    -402.2556716     t=   548455.9
Qu     133431 E=     -399.9537987877 steps=  823 RMS= 0.67352E-03 Markov E=    -402.2556716     t=   548458.6
Qu     133432 E=     -402.2529279755 steps=  533 RMS= 0.87078E-03 Markov E=    -402.2556716     t=   548460.3
Qu     133433 E=     -401.0260449859 steps=  478 RMS= 0.92882E-03 Markov E=    -402.2529280     t=   548461.6
Qu     133434 E=     -402.2519703393 steps=  390 RMS= 0.99469E-03 Markov E=    -402.2529280     t=   548462.7
Qu     133435 E=     -399.8493552475 steps=  618 RMS= 0.97590E-03 Markov E=    -402.2519703     t=   548464.6
Qu     133436 E=     -398.5401512191 steps=  768 RMS= 0.92998E-03 Markov E=    -402.2519703     t=   548467.2
Qu     133437 E=     -395.1826365104 steps=  753 RMS= 0.96992E-03 Markov E=    -402.2519703     t=   548469.8
Qu     133438 E=     -402.2528541724 steps=  342 RMS= 0.98153E-03 Markov E=    -402.2519703     t=   548470.6
Qu     133439 E=     -402.2557211434 steps=  569 RMS= 0.54177E-03 Markov E=    -402.2528542     t=   548472.4
Qu     133440 E=     -402.2636416408 steps=  451 RMS= 0.96803E-03 Markov E=    -402.2557211     t=   548473.7
Qu     133441 E=     -395.0973461267 steps=  563 RMS= 0.99748E-03 Markov E=    -402.2636416     t=   548475.4
Qu     133442 E=     -402.2634823953 steps=  381 RMS= 0.79589E-03 Markov E=    -402.2636416     t=   548476.4
Qu     133443 E=     2979.8808507573 steps=  902 RMS= 0.84727E-03 Markov E=    -402.2634824     t=   548479.5
Qu     133444 E=     -402.2635809607 steps=  626 RMS= 0.98313E-03 Markov E=    -402.2634824     t=   548481.6
Qu     133445 E=     -386.1748360810 steps=  617 RMS= 0.97873E-03 Markov E=    -402.2635810     t=   548483.4
Qu     133446 E=     -393.1373225097 steps=  821 RMS= 0.90198E-03 Markov E=    -402.2635810     t=   548486.3
Qu     133447 E=     -398.7131620850 steps=  852 RMS= 0.88611E-03 Markov E=    -402.2635810     t=   548489.2
Qu     133448 E=     -392.3894291133 steps=  552 RMS= 0.80763E-03 Markov E=    -398.7131621     t=   548490.9
Qu     133449 E=     3286.8039518543 steps= 1195 RMS= 0.73254E-03 Markov E=    -398.7131621     t=   548495.3
Qu     133450 E=     -393.2580621207 steps=  509 RMS= 0.95010E-03 Markov E=    -398.7131621     t=   548496.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     133451 E=     -391.9653953785 steps=  750 RMS= 0.87412E-03 Markov E=    -393.2580621     t=   548499.4
Qu     133452 E=     -392.2904999917 steps=  505 RMS= 0.67786E-03 Markov E=    -391.9653954     t=   548500.9
Qu     133453 E=     -393.9080250705 steps=  583 RMS= 0.91036E-03 Markov E=    -392.2905000     t=   548502.7
Qu     133454 E=     -393.9079777854 steps=  469 RMS= 0.96132E-03 Markov E=    -393.9080251     t=   548504.0
Qu     133455 E=     -393.9079143056 steps=  619 RMS= 0.89237E-03 Markov E=    -393.9079778     t=   548505.9
Qu     133456 E=     3273.1915268593 steps=  690 RMS= 0.93967E-03 Markov E=    -393.9079143     t=   548508.2
Qu     133457 E=     -393.9079768546 steps=  563 RMS= 0.77338E-03 Markov E=    -393.9079143     t=   548510.0
Qu     133458 E=     -393.9495860624 steps=  909 RMS= 0.96550E-03 Markov E=    -393.9079769     t=   548513.2
Qu     133459 E=     -385.3915546321 steps=  688 RMS= 0.87618E-03 Markov E=    -393.9495861     t=   548515.5
Qu     133460 E=     -393.9079962854 steps=  465 RMS= 0.96552E-03 Markov E=    -393.9495861     t=   548516.8
Qu     133461 E=     -393.9079358711 steps=  484 RMS= 0.93988E-03 Markov E=    -393.9079963     t=   548518.2
Qu     133462 E=     -390.6068094799 steps=  565 RMS= 0.76616E-03 Markov E=    -393.9079359     t=   548520.0
Qu     133463 E=     -393.9079967895 steps=  693 RMS= 0.91668E-03 Markov E=    -393.9079359     t=   548522.3
Qu     133464 E=     -385.3167998237 steps=  968 RMS= 0.68538E-03 Markov E=    -393.9079968     t=   548525.7
Qu     133465 E=     -393.4000433227 steps=  530 RMS= 0.97957E-03 Markov E=    -393.9079968     t=   548527.3
Qu     133466 E=     -393.6069273516 steps=  486 RMS= 0.84757E-03 Markov E=    -393.4000433     t=   548528.7
Qu     133467 E=     -393.6069003461 steps=  565 RMS= 0.86231E-03 Markov E=    -393.6069274     t=   548530.4
Qu     133468 E=     -391.0779782787 steps=  782 RMS= 0.91185E-03 Markov E=    -393.6069003     t=   548533.2
Qu     133469 E=     -391.0778911248 steps=  415 RMS= 0.96156E-03 Markov E=    -391.0779783     t=   548534.3
Qu     133470 E=     -393.6078459490 steps=  784 RMS= 0.88762E-03 Markov E=    -391.0778911     t=   548537.0
Qu     133471 E=     -391.5937900080 steps=  670 RMS= 0.95792E-03 Markov E=    -393.6078459     t=   548539.2
Qu     133472 E=     -392.4955482597 steps=  842 RMS= 0.90719E-03 Markov E=    -393.6078459     t=   548542.1
Qu     133473 E=     -395.0718881224 steps=  503 RMS= 0.81122E-03 Markov E=    -392.4955483     t=   548543.5
Qu     133474 E=     -395.0724355232 steps=  488 RMS= 0.96088E-03 Markov E=    -395.0718881     t=   548544.9
Qu     133475 E=     -389.1878274077 steps=  573 RMS= 0.67397E-03 Markov E=    -395.0724355     t=   548546.7
Qu     133476 E=     -394.7714353104 steps=  497 RMS= 0.97208E-03 Markov E=    -395.0724355     t=   548548.1
Qu     133477 E=     -393.1072797623 steps=  477 RMS= 0.98216E-03 Markov E=    -395.0724355     t=   548549.5
Qu     133478 E=     2933.0260605348 steps=  727 RMS= 0.88359E-03 Markov E=    -393.1072798     t=   548551.9
Qu     133479 E=     -392.0608121212 steps=  852 RMS= 0.87378E-03 Markov E=    -393.1072798     t=   548554.9
Qu     133480 E=     -393.4291609342 steps=  944 RMS= 0.78554E-03 Markov E=    -392.0608121     t=   548558.2
Qu     133481 E=     -393.1098368824 steps=  874 RMS= 0.80358E-03 Markov E=    -393.4291609     t=   548561.2
Qu     133482 E=     -393.2591324016 steps=  430 RMS= 0.71431E-03 Markov E=    -393.1098369     t=   548562.3
Qu     133483 E=     -394.0648974216 steps=  554 RMS= 0.92496E-03 Markov E=    -393.2591324     t=   548564.0
Qu     133484 E=     -395.5288663022 steps= 1409 RMS= 0.91566E-03 Markov E=    -394.0648974     t=   548569.3
Qu     133485 E=     -395.5292296582 steps=  492 RMS= 0.83574E-03 Markov E=    -395.5288663     t=   548570.7
Qu     133486 E=     -395.5288412240 steps=  510 RMS= 0.97025E-03 Markov E=    -395.5292297     t=   548572.2
Qu     133487 E=     -395.5292760794 steps= 1305 RMS= 0.98385E-03 Markov E=    -395.5288412     t=   548577.3
Qu     133488 E=     -385.2800890569 steps= 1011 RMS= 0.98964E-03 Markov E=    -395.5292761     t=   548580.9
Qu     133489 E=     -394.8848615173 steps=  996 RMS= 0.94030E-03 Markov E=    -395.5292761     t=   548584.5
Qu     133490 E=     -395.0728747052 steps=  731 RMS= 0.91109E-03 Markov E=    -394.8848615     t=   548586.9
Qu     133491 E=     -396.1135684725 steps=  875 RMS= 0.98622E-03 Markov E=    -395.0728747     t=   548590.0
Qu     133492 E=     -388.2773151558 steps= 1123 RMS= 0.81196E-03 Markov E=    -396.1135685     t=   548593.8
Qu     133493 E=     -391.2120094963 steps=  820 RMS= 0.82175E-03 Markov E=    -396.1135685     t=   548596.7
WARNING - Quench  133494  did not converge
Qu     133494 E=  1045313.0551403100 steps=10000 RMS= 0.47855     Markov E=    -396.1135685     t=   548641.0
Qu     133495 E=     -396.1134460302 steps=  701 RMS= 0.99883E-03 Markov E=    -396.1135685     t=   548643.4
Qu     133496 E=     -375.7923868727 steps=  785 RMS= 0.89253E-03 Markov E=    -396.1134460     t=   548646.0
Qu     133497 E=     -392.0689844961 steps=  854 RMS= 0.94083E-03 Markov E=    -396.1134460     t=   548649.0
Qu     133498 E=     -397.7247271330 steps=  915 RMS= 0.78645E-03 Markov E=    -396.1134460     t=   548652.2
Qu     133499 E=     -397.9600873554 steps=  809 RMS= 0.91304E-03 Markov E=    -397.7247271     t=   548654.9
Qu     133500 E=     -394.8862038543 steps=  783 RMS= 0.92443E-03 Markov E=    -397.9600874     t=   548657.7
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     133501 E=     -393.5981317554 steps=  671 RMS= 0.97904E-03 Markov E=    -394.8862039     t=   548659.9
Qu     133502 E=     1559.0927047069 steps= 1102 RMS= 0.95388E-03 Markov E=    -394.8862039     t=   548663.8
Qu     133503 E=     -387.1881443197 steps=  754 RMS= 0.97579E-03 Markov E=    -394.8862039     t=   548666.3
Qu     133504 E=     -394.8876167200 steps=  541 RMS= 0.96112E-03 Markov E=    -394.8862039     t=   548668.0
Qu     133505 E=     -391.1125688467 steps=  820 RMS= 0.80391E-03 Markov E=    -394.8876167     t=   548670.8
Qu     133506 E=     -389.3716485336 steps=  563 RMS= 0.85790E-03 Markov E=    -394.8876167     t=   548672.6
Qu     133507 E=     -394.8863161298 steps=  430 RMS= 0.92532E-03 Markov E=    -394.8876167     t=   548673.7
Qu     133508 E=     -393.9664859151 steps=  597 RMS= 0.88734E-03 Markov E=    -394.8863161     t=   548675.6
Qu     133509 E=     -376.9863682436 steps=  620 RMS= 0.86945E-03 Markov E=    -394.8863161     t=   548677.5
Qu     133510 E=     -394.8863231028 steps=  550 RMS= 0.83338E-03 Markov E=    -394.8863161     t=   548679.2
Qu     133511 E=     -393.1766323917 steps=  788 RMS= 0.96206E-03 Markov E=    -394.8863231     t=   548681.9
Qu     133512 E=     -393.1766806580 steps=  469 RMS= 0.97002E-03 Markov E=    -393.1766324     t=   548683.2
Qu     133513 E=     -382.3832813054 steps=  888 RMS= 0.92085E-03 Markov E=    -393.1766807     t=   548686.2
Qu     133514 E=     -391.8657505277 steps=  600 RMS= 0.87213E-03 Markov E=    -393.1766807     t=   548688.0
Qu     133515 E=     -390.7333719887 steps=  756 RMS= 0.90541E-03 Markov E=    -393.1766807     t=   548690.6
Qu     133516 E=     -390.7334142661 steps=  641 RMS= 0.69429E-03 Markov E=    -390.7333720     t=   548692.7
Qu     133517 E=     -387.1469391566 steps=  751 RMS= 0.90098E-03 Markov E=    -390.7334143     t=   548695.1
Qu     133518 E=     -390.7335280177 steps=  765 RMS= 0.90443E-03 Markov E=    -390.7334143     t=   548697.7
Qu     133519 E=     -390.7354009993 steps=  747 RMS= 0.92349E-03 Markov E=    -390.7335280     t=   548700.2
Qu     133520 E=     -393.1782630697 steps=  964 RMS= 0.96201E-03 Markov E=    -390.7354010     t=   548703.6
Qu     133521 E=     -393.1767031124 steps=  612 RMS= 0.84351E-03 Markov E=    -393.1782631     t=   548705.5
Qu     133522 E=     -394.8231895660 steps=  891 RMS= 0.75978E-03 Markov E=    -393.1767031     t=   548708.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133523  did not converge
Qu     133523 E=     -391.1459434738 steps=  992 RMS= 0.57667E-01 Markov E=    -394.8231896     t=   548712.2
Qu     133524 E=     -394.4720581639 steps=  565 RMS= 0.98723E-03 Markov E=    -394.8231896     t=   548714.0
Qu     133525 E=     -395.1521415836 steps=  476 RMS= 0.98733E-03 Markov E=    -394.8231896     t=   548715.3
Qu     133526 E=     -390.8443662505 steps=  890 RMS= 0.55214E-03 Markov E=    -395.1521416     t=   548718.5
Qu     133527 E=     -378.7855991554 steps=  925 RMS= 0.95477E-03 Markov E=    -395.1521416     t=   548721.4
Qu     133528 E=     -390.1868381041 steps=  637 RMS= 0.97589E-03 Markov E=    -395.1521416     t=   548723.4
Qu     133529 E=     -392.9210000597 steps=  499 RMS= 0.85348E-03 Markov E=    -395.1521416     t=   548724.9
Qu     133530 E=     -394.4742309418 steps=  787 RMS= 0.96326E-03 Markov E=    -395.1521416     t=   548727.6
Qu     133531 E=     2067.7837716428 steps=  839 RMS= 0.74168E-03 Markov E=    -394.4742309     t=   548730.6
Qu     133532 E=     -391.9187422350 steps=  621 RMS= 0.98576E-03 Markov E=    -394.4742309     t=   548732.6
Qu     133533 E=     -391.2889516361 steps=  629 RMS= 0.87108E-03 Markov E=    -391.9187422     t=   548734.6
Qu     133534 E=     -391.2890176092 steps=  459 RMS= 0.99715E-03 Markov E=    -391.2889516     t=   548735.9
Qu     133535 E=     -391.2894214709 steps=  779 RMS= 0.73356E-03 Markov E=    -391.2890176     t=   548738.5
Qu     133536 E=     -391.2890148448 steps=  532 RMS= 0.87745E-03 Markov E=    -391.2894215     t=   548740.2
Qu     133537 E=     -392.6948572246 steps=  757 RMS= 0.91110E-03 Markov E=    -391.2890148     t=   548742.7
Qu     133538 E=     -387.5963904546 steps=  886 RMS= 0.99373E-03 Markov E=    -392.6948572     t=   548745.8
Qu     133539 E=     -392.8654199811 steps=  509 RMS= 0.72183E-03 Markov E=    -392.6948572     t=   548747.3
Qu     133540 E=     -393.2654388960 steps=  844 RMS= 0.94032E-03 Markov E=    -392.8654200     t=   548750.2
Qu     133541 E=     -385.5881398584 steps=  642 RMS= 0.85985E-03 Markov E=    -393.2654389     t=   548752.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133542  did not converge
Qu     133542 E=     -390.1757846799 steps=  988 RMS= 0.74097E-02 Markov E=    -393.2654389     t=   548756.0
Qu     133543 E=     -391.0638521225 steps=  496 RMS= 0.97144E-03 Markov E=    -393.2654389     t=   548757.4
WARNING - Quench  133544  did not converge
Qu     133544 E=  1927424.1587732170 steps=10000 RMS= 0.49834     Markov E=    -391.0638521     t=   548801.0
WARNING - Quench  133545  did not converge
Qu     133545 E=  1455805.0892593040 steps=10000 RMS=  11.292     Markov E=    -391.0638521     t=   548844.8
Qu     133546 E=     -388.5997660309 steps=  458 RMS= 0.71082E-03 Markov E=    -391.0638521     t=   548846.1
Qu     133547 E=     -387.7137116518 steps=  829 RMS= 0.94967E-03 Markov E=    -391.0638521     t=   548849.0
Qu     133548 E=     -379.9228859556 steps=  748 RMS= 0.74314E-03 Markov E=    -391.0638521     t=   548851.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133549  did not converge
Qu     133549 E=  1044794.6357077450 steps= 6771 RMS= 0.15553E-01 Markov E=    -391.0638521     t=   548880.8
Qu     133550 E=     -393.8028586203 steps=  881 RMS= 0.98477E-03 Markov E=    -391.0638521     t=   548883.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     133551 E=     3281.3092526019 steps=  833 RMS= 0.95791E-03 Markov E=    -393.8028586     t=   548886.7
Qu     133552 E=     -373.4784199020 steps=  572 RMS= 0.97232E-03 Markov E=    -393.8028586     t=   548888.3
Qu     133553 E=     -356.7240891674 steps=  848 RMS= 0.99141E-03 Markov E=    -393.8028586     t=   548891.3
Qu     133554 E=     -393.0228762108 steps=  553 RMS= 0.97103E-03 Markov E=    -393.8028586     t=   548893.0
Qu     133555 E=     -388.3148730919 steps=  714 RMS= 0.97781E-03 Markov E=    -393.8028586     t=   548895.4
Qu     133556 E=     -394.7830634333 steps= 1104 RMS= 0.82126E-03 Markov E=    -393.8028586     t=   548899.4
Qu     133557 E=     -394.5726614989 steps=  767 RMS= 0.95170E-03 Markov E=    -394.7830634     t=   548901.9
Qu     133558 E=     -376.7451827773 steps=  857 RMS= 0.85123E-03 Markov E=    -394.5726615     t=   548904.9
Qu     133559 E=     -394.7830198424 steps=  439 RMS= 0.92326E-03 Markov E=    -394.5726615     t=   548906.1
Qu     133560 E=     -394.7830111725 steps=  636 RMS= 0.95159E-03 Markov E=    -394.7830198     t=   548908.2
Qu     133561 E=     -394.3476038086 steps=  695 RMS= 0.93229E-03 Markov E=    -394.7830112     t=   548910.5
Qu     133562 E=     -394.7903965667 steps=  738 RMS= 0.97725E-03 Markov E=    -394.3476038     t=   548913.0
Qu     133563 E=     -391.1221878568 steps=  960 RMS= 0.96843E-03 Markov E=    -394.7903966     t=   548916.4
Qu     133564 E=     -390.1683875432 steps=  743 RMS= 0.96100E-03 Markov E=    -394.7903966     t=   548918.9
Qu     133565 E=     -388.3145364613 steps=  835 RMS= 0.61661E-03 Markov E=    -394.7903966     t=   548921.8
Qu     133566 E=     -373.7582282357 steps=  758 RMS= 0.94091E-03 Markov E=    -388.3145365     t=   548924.4
Qu     133567 E=     -374.5253632535 steps=  876 RMS= 0.86631E-03 Markov E=    -388.3145365     t=   548927.5
Qu     133568 E=     -394.7830410206 steps=  765 RMS= 0.92048E-03 Markov E=    -388.3145365     t=   548930.1
Qu     133569 E=     -394.7830175741 steps=  619 RMS= 0.98306E-03 Markov E=    -394.7830410     t=   548932.1
Qu     133570 E=     -394.7830233485 steps=  447 RMS= 0.91667E-03 Markov E=    -394.7830176     t=   548933.3
Qu     133571 E=     -390.6426835337 steps=  778 RMS= 0.99550E-03 Markov E=    -394.7830233     t=   548936.0
Qu     133572 E=     -394.7930977581 steps=  728 RMS= 0.96350E-03 Markov E=    -394.7830233     t=   548938.4
Qu     133573 E=     -380.1880066266 steps=  694 RMS= 0.97323E-03 Markov E=    -394.7930978     t=   548940.6
Qu     133574 E=     -388.9302325189 steps=  704 RMS= 0.93742E-03 Markov E=    -394.7930978     t=   548942.9
Qu     133575 E=     -394.7830500187 steps=  490 RMS= 0.72219E-03 Markov E=    -394.7930978     t=   548944.4
Qu     133576 E=     -393.6370559734 steps=  553 RMS= 0.75595E-03 Markov E=    -394.7830500     t=   548946.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133577  did not converge
Qu     133577 E=     -389.2727227784 steps=  990 RMS= 0.90510E-01 Markov E=    -394.7830500     t=   548949.8
Qu     133578 E=     -388.4458437380 steps=  789 RMS= 0.93352E-03 Markov E=    -394.7830500     t=   548952.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133579  did not converge
Qu     133579 E=     -386.6048636410 steps=  995 RMS= 0.12193E+06 Markov E=    -394.7830500     t=   548956.0
Qu     133580 E=     -394.7828734362 steps=  766 RMS= 0.96443E-03 Markov E=    -394.7830500     t=   548958.6
Qu     133581 E=     -392.3300183960 steps=  615 RMS= 0.98602E-03 Markov E=    -394.7828734     t=   548960.6
Qu     133582 E=     -393.2655188078 steps=  604 RMS= 0.63557E-03 Markov E=    -392.3300184     t=   548962.5
Qu     133583 E=     2974.1731335641 steps=  868 RMS= 0.90064E-03 Markov E=    -393.2655188     t=   548965.5
Qu     133584 E=     -393.2655173407 steps=  716 RMS= 0.75372E-03 Markov E=    -393.2655188     t=   548967.9
Qu     133585 E=     -393.2677247803 steps=  681 RMS= 0.80430E-03 Markov E=    -393.2655173     t=   548970.1
Qu     133586 E=     -392.0834063236 steps=  807 RMS= 0.85619E-03 Markov E=    -393.2677248     t=   548972.7
Qu     133587 E=     -388.3147199803 steps=  854 RMS= 0.94812E-03 Markov E=    -392.0834063     t=   548975.7
Qu     133588 E=     -394.7830307315 steps=  428 RMS= 0.90272E-03 Markov E=    -392.0834063     t=   548976.9
Qu     133589 E=     -393.6370251918 steps=  525 RMS= 0.92769E-03 Markov E=    -394.7830307     t=   548978.4
Qu     133590 E=     -381.2404083754 steps=  731 RMS= 0.75110E-03 Markov E=    -393.6370252     t=   548980.8
Qu     133591 E=     -396.0433661418 steps=  519 RMS= 0.70277E-03 Markov E=    -393.6370252     t=   548982.3
Qu     133592 E=     -396.0499639572 steps=  512 RMS= 0.97852E-03 Markov E=    -396.0433661     t=   548983.9
Qu     133593 E=     -396.0501390771 steps=  498 RMS= 0.70730E-03 Markov E=    -396.0499640     t=   548985.3
Qu     133594 E=     -396.0432433949 steps=  616 RMS= 0.94022E-03 Markov E=    -396.0501391     t=   548987.3
Qu     133595 E=     -392.0847324390 steps=  617 RMS= 0.79419E-03 Markov E=    -396.0432434     t=   548989.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133596  did not converge
Qu     133596 E=     -388.7219861452 steps=  992 RMS= 0.87312E-01 Markov E=    -396.0432434     t=   548992.8
Qu     133597 E=     -396.2221913699 steps=  636 RMS= 0.80655E-03 Markov E=    -396.0432434     t=   548994.9
Qu     133598 E=     -396.2221739415 steps=  464 RMS= 0.86300E-03 Markov E=    -396.2221914     t=   548996.2
Qu     133599 E=     -396.2213743144 steps=  449 RMS= 0.86396E-03 Markov E=    -396.2221739     t=   548997.4
Qu     133600 E=     -385.9602356181 steps=  772 RMS= 0.90618E-03 Markov E=    -396.2213743     t=   548999.9
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     133601 E=     -396.2221928410 steps=  446 RMS= 0.81895E-03 Markov E=    -396.2213743     t=   549001.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133602  did not converge
Qu     133602 E=     -396.2566899560 steps=  990 RMS= 0.17155E-02 Markov E=    -396.2221928     t=   549004.9
Qu     133603 E=     -391.2254833408 steps=  681 RMS= 0.73978E-03 Markov E=    -396.2566900     t=   549007.2
Qu     133604 E=     -389.8216205215 steps=  708 RMS= 0.94463E-03 Markov E=    -396.2566900     t=   549009.6
Qu     133605 E=     2095.8048474886 steps=  762 RMS= 0.86618E-03 Markov E=    -396.2566900     t=   549012.2
Qu     133606 E=     -396.0501033249 steps=  580 RMS= 0.98112E-03 Markov E=    -396.2566900     t=   549014.1
Qu     133607 E=     -395.4706391033 steps=  742 RMS= 0.77463E-03 Markov E=    -396.0501033     t=   549016.6
Qu     133608 E=     -373.3939639461 steps=  976 RMS= 0.78593E-03 Markov E=    -395.4706391     t=   549020.0
Qu     133609 E=     -392.8055323875 steps=  807 RMS= 0.77301E-03 Markov E=    -395.4706391     t=   549022.8
Qu     133610 E=     -392.8002834218 steps=  593 RMS= 0.92947E-03 Markov E=    -392.8055324     t=   549024.8
Qu     133611 E=     -390.7519642176 steps=  446 RMS= 0.98928E-03 Markov E=    -392.8002834     t=   549026.0
Qu     133612 E=     -391.3208317195 steps=  831 RMS= 0.77257E-03 Markov E=    -392.8002834     t=   549028.8
Qu     133613 E=     -377.7352739168 steps=  845 RMS= 0.98722E-03 Markov E=    -392.8002834     t=   549031.8
Qu     133614 E=     -384.9102829683 steps=  842 RMS= 0.76851E-03 Markov E=    -392.8002834     t=   549034.7
Qu     133615 E=     -383.2456290404 steps=  814 RMS= 0.77573E-03 Markov E=    -392.8002834     t=   549037.4
Qu     133616 E=     -392.8002512672 steps=  490 RMS= 0.99397E-03 Markov E=    -392.8002834     t=   549038.8
Qu     133617 E=     -394.4620579744 steps=  501 RMS= 0.94676E-03 Markov E=    -392.8002513     t=   549040.3
Qu     133618 E=     -392.8002586375 steps=  625 RMS= 0.73766E-03 Markov E=    -394.4620580     t=   549042.4
Qu     133619 E=     -392.8002257641 steps=  450 RMS= 0.82251E-03 Markov E=    -394.4620580     t=   549043.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133620  did not converge
Qu     133620 E=   153365.8102557347 steps=  169 RMS=  9117.5     Markov E=    -394.4620580     t=   549044.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     133621 E=     2927.4219470405 steps=  490 RMS= 0.93878E-03 Markov E=    -394.4620580     t=   549046.0
Qu     133622 E=     3264.1455248560 steps=  793 RMS= 0.99404E-03 Markov E=    -394.4620580     t=   549048.7
Qu     133623 E=     -388.0270513005 steps=  764 RMS= 0.96577E-03 Markov E=    -394.4620580     t=   549051.3
Qu     133624 E=     -358.1497995397 steps=  952 RMS= 0.69043E-03 Markov E=    -394.4620580     t=   549054.8
Qu     133625 E=     2999.6586600923 steps= 1006 RMS= 0.77512E-03 Markov E=    -394.4620580     t=   549058.4
Qu     133626 E=     -387.3181831476 steps=  894 RMS= 0.99649E-03 Markov E=    -394.4620580     t=   549061.6
Qu     133627 E=     -396.4370838869 steps=  496 RMS= 0.87953E-03 Markov E=    -394.4620580     t=   549063.1
Qu     133628 E=     -385.4063614196 steps=  733 RMS= 0.62140E-03 Markov E=    -396.4370839     t=   549065.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133629  did not converge
Qu     133629 E=   416141.7324527211 steps= 6950 RMS= 0.48514E-02 Markov E=    -396.4370839     t=   549096.6
Qu     133630 E=     -387.4629086317 steps=  508 RMS= 0.82965E-03 Markov E=    -396.4370839     t=   549098.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133631  did not converge
Qu     133631 E=   556195.2524342403 steps=  613 RMS=  27.300     Markov E=    -396.4370839     t=   549101.0
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle60.009 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     133632 E=     -390.0677310087 steps=  812 RMS= 0.93720E-03 Markov E=    -396.4370839     t=   549103.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133633  did not converge
Qu     133633 E=  1799163.1939576550 steps= 6270 RMS= 0.10941E-01 Markov E=    -396.4370839     t=   549131.7
Qu     133634 E=     -397.6502749990 steps=  617 RMS= 0.83999E-03 Markov E=    -396.4370839     t=   549133.7
Qu     133635 E=     -380.1521692164 steps=  906 RMS= 0.90479E-03 Markov E=    -397.6502750     t=   549136.7
WARNING - Quench  133636  did not converge
Qu     133636 E=  1458377.5508446640 steps=10000 RMS=  1.2305     Markov E=    -397.6502750     t=   549181.0
WARNING - Quench  133637  did not converge
Qu     133637 E=  1166958.5781449620 steps=10000 RMS= 0.37321E-01 Markov E=    -397.6502750     t=   549225.6
Qu     133638 E=     -396.1010105056 steps=  848 RMS= 0.95498E-03 Markov E=    -397.6502750     t=   549228.5
Qu     133639 E=     -382.5773283516 steps=  789 RMS= 0.98652E-03 Markov E=    -397.6502750     t=   549231.1
Qu     133640 E=     -397.6710656651 steps=  676 RMS= 0.87746E-03 Markov E=    -397.6502750     t=   549233.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133641  did not converge
Qu     133641 E=     -385.9855931686 steps=  993 RMS=  744.67     Markov E=    -397.6710657     t=   549236.8
Qu     133642 E=     -378.2313382296 steps=  864 RMS= 0.78467E-03 Markov E=    -397.6710657     t=   549239.6
Qu     133643 E=     -379.8138106769 steps=  909 RMS= 0.90040E-03 Markov E=    -397.6710657     t=   549242.6
Qu     133644 E=     -388.7247872449 steps=  598 RMS= 0.89594E-03 Markov E=    -397.6710657     t=   549244.5
Qu     133645 E=     2076.9615806748 steps=  741 RMS= 0.97370E-03 Markov E=    -397.6710657     t=   549247.1
Qu     133646 E=     -388.0836604724 steps=  729 RMS= 0.52442E-03 Markov E=    -397.6710657     t=   549249.5
Qu     133647 E=     -397.4051874602 steps=  664 RMS= 0.99393E-03 Markov E=    -397.6710657     t=   549251.6
Qu     133648 E=     -397.4051812782 steps=  629 RMS= 0.84802E-03 Markov E=    -397.4051875     t=   549253.7
Qu     133649 E=     -379.1877674892 steps= 1079 RMS= 0.82170E-03 Markov E=    -397.4051813     t=   549257.7
Qu     133650 E=     -387.3176306059 steps=  930 RMS= 0.87493E-03 Markov E=    -397.4051813     t=   549261.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     133651 E=     -400.8365736601 steps=  619 RMS= 0.98117E-03 Markov E=    -397.4051813     t=   549263.0
Qu     133652 E=     -394.3554059427 steps=  901 RMS= 0.66867E-03 Markov E=    -400.8365737     t=   549266.1
Qu     133653 E=     -382.8850561190 steps=  702 RMS= 0.84305E-03 Markov E=    -400.8365737     t=   549268.3
Qu     133654 E=     -400.4006147791 steps=  577 RMS= 0.98439E-03 Markov E=    -400.8365737     t=   549270.2
Qu     133655 E=     -400.9091907809 steps=  811 RMS= 0.86643E-03 Markov E=    -400.8365737     t=   549273.0
Qu     133656 E=     -388.3359514738 steps=  511 RMS= 0.89663E-03 Markov E=    -400.9091908     t=   549274.5
WARNING - Quench  133657  did not converge
Qu     133657 E=   602995.1398423598 steps=10000 RMS=  1.2613     Markov E=    -400.9091908     t=   549318.6
Qu     133658 E=     -400.8367150393 steps=  641 RMS= 0.84713E-03 Markov E=    -400.9091908     t=   549320.7
Qu     133659 E=     -400.9260658022 steps=  720 RMS= 0.97684E-03 Markov E=    -400.8367150     t=   549323.1
Qu     133660 E=     -390.4490816849 steps=  831 RMS= 0.61239E-03 Markov E=    -400.9260658     t=   549326.0
Qu     133661 E=     -400.4987619532 steps=  537 RMS= 0.88490E-03 Markov E=    -400.9260658     t=   549327.6
Qu     133662 E=     -398.1381138872 steps=  554 RMS= 0.98373E-03 Markov E=    -400.4987620     t=   549329.4
Qu     133663 E=     -398.2422584505 steps=  650 RMS= 0.86859E-03 Markov E=    -398.1381139     t=   549331.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133664  did not converge
Qu     133664 E=     -394.7408153307 steps=  995 RMS=  256.67     Markov E=    -398.2422585     t=   549335.2
Qu     133665 E=     -398.7407363843 steps=  825 RMS= 0.59515E-03 Markov E=    -398.2422585     t=   549338.1
Qu     133666 E=     3271.7121840977 steps=  736 RMS= 0.78170E-03 Markov E=    -398.7407364     t=   549340.6
Qu     133667 E=     -400.4993951026 steps=  668 RMS= 0.97267E-03 Markov E=    -398.7407364     t=   549342.8
Qu     133668 E=     -387.7352418167 steps=  776 RMS= 0.86581E-03 Markov E=    -400.4993951     t=   549345.4
Qu     133669 E=     -400.4987374035 steps=  445 RMS= 0.97897E-03 Markov E=    -400.4993951     t=   549346.7
Qu     133670 E=     -400.4987723568 steps=  473 RMS= 0.95129E-03 Markov E=    -400.4987374     t=   549348.0
Qu     133671 E=     -400.4753763768 steps=  789 RMS= 0.93850E-03 Markov E=    -400.4987724     t=   549350.7
Qu     133672 E=     -398.3529633269 steps=  829 RMS= 0.85566E-03 Markov E=    -400.4753764     t=   549353.6
Qu     133673 E=     -398.3274879733 steps=  700 RMS= 0.92704E-03 Markov E=    -398.3529633     t=   549356.0
Qu     133674 E=     -398.3291551635 steps=  736 RMS= 0.73725E-03 Markov E=    -398.3274880     t=   549358.4
Qu     133675 E=     -393.9390095048 steps=  619 RMS= 0.76265E-03 Markov E=    -398.3291552     t=   549360.4
Qu     133676 E=     -393.9390343795 steps=  452 RMS= 0.97882E-03 Markov E=    -393.9390095     t=   549361.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133677  did not converge
Qu     133677 E=  1009163.2121045770 steps= 8884 RMS= 0.25963E-01 Markov E=    -393.9390344     t=   549400.8
Qu     133678 E=     -401.8391038194 steps=  783 RMS= 0.83309E-03 Markov E=    -393.9390344     t=   549403.4
Qu     133679 E=     -401.8380213613 steps=  672 RMS= 0.98809E-03 Markov E=    -401.8391038     t=   549405.7
Qu     133680 E=     -401.7263440208 steps=  816 RMS= 0.82682E-03 Markov E=    -401.8380214     t=   549408.6
Qu     133681 E=     -395.0775622760 steps=  640 RMS= 0.75301E-03 Markov E=    -401.7263440     t=   549410.7
Qu     133682 E=     -387.9354400010 steps=  808 RMS= 0.89219E-03 Markov E=    -401.7263440     t=   549413.4
Qu     133683 E=     -396.0118955734 steps=  471 RMS= 0.98427E-03 Markov E=    -401.7263440     t=   549414.8
Qu     133684 E=     -401.7263248238 steps=  469 RMS= 0.98837E-03 Markov E=    -401.7263440     t=   549416.1
Qu     133685 E=     -377.1341402777 steps=  784 RMS= 0.83011E-03 Markov E=    -401.7263248     t=   549418.8
Qu     133686 E=     2988.9371372412 steps=  700 RMS= 0.97348E-03 Markov E=    -401.7263248     t=   549421.2
Qu     133687 E=     -386.3540917618 steps=  688 RMS= 0.92540E-03 Markov E=    -401.7263248     t=   549423.5
Qu     133688 E=     -388.6054229461 steps=  583 RMS= 0.89495E-03 Markov E=    -401.7263248     t=   549425.3
Qu     133689 E=     -401.2814548975 steps=  533 RMS= 0.85351E-03 Markov E=    -401.7263248     t=   549426.9
Qu     133690 E=     -396.3004121394 steps=  738 RMS= 0.97639E-03 Markov E=    -401.2814549     t=   549429.4
Qu     133691 E=     -401.0545532492 steps=  466 RMS= 0.89826E-03 Markov E=    -401.2814549     t=   549430.7
Qu     133692 E=     -402.3084943927 steps=  488 RMS= 0.78244E-03 Markov E=    -401.2814549     t=   549432.1
Qu     133693 E=     -394.2863347448 steps=  538 RMS= 0.96734E-03 Markov E=    -402.3084944     t=   549433.7
Qu     133694 E=     2968.0395996338 steps=  883 RMS= 0.70629E-03 Markov E=    -402.3084944     t=   549436.8
Qu     133695 E=     -402.1948694750 steps=  457 RMS= 0.97887E-03 Markov E=    -402.3084944     t=   549438.1
Qu     133696 E=     -402.1948987189 steps=  570 RMS= 0.76471E-03 Markov E=    -402.1948695     t=   549439.9
Qu     133697 E=     -392.8204261148 steps=  852 RMS= 0.84490E-03 Markov E=    -402.1948987     t=   549442.9
Qu     133698 E=     -402.1948880821 steps=  480 RMS= 0.99543E-03 Markov E=    -402.1948987     t=   549444.3
Qu     133699 E=     -398.3729218315 steps=  445 RMS= 0.98440E-03 Markov E=    -402.1948881     t=   549445.5
Qu     133700 E=     -388.0255459804 steps=  641 RMS= 0.92062E-03 Markov E=    -402.1948881     t=   549447.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     133701 E=     -387.3375193287 steps=  872 RMS= 0.67747E-03 Markov E=    -402.1948881     t=   549450.6
Qu     133702 E=     -382.2857068905 steps=  815 RMS= 0.86190E-03 Markov E=    -402.1948881     t=   549453.4
Qu     133703 E=     -395.0081247161 steps=  910 RMS= 0.81187E-03 Markov E=    -402.1948881     t=   549456.6
Qu     133704 E=     -394.4946905019 steps=  478 RMS= 0.56133E-03 Markov E=    -402.1948881     t=   549457.9
Qu     133705 E=     -397.3712834104 steps=  938 RMS= 0.62243E-03 Markov E=    -402.1948881     t=   549461.3
Qu     133706 E=     -394.4036323332 steps=  785 RMS= 0.89921E-03 Markov E=    -402.1948881     t=   549464.0
Qu     133707 E=     -380.7974499504 steps=  811 RMS= 0.65785E-03 Markov E=    -402.1948881     t=   549466.6
Qu     133708 E=     -400.5042084312 steps=  672 RMS= 0.67401E-03 Markov E=    -402.1948881     t=   549468.8
WARNING - Quench  133709  did not converge
Qu     133709 E=   605801.2328110986 steps=10000 RMS= 0.93007     Markov E=    -402.1948881     t=   549512.0
Qu     133710 E=     -402.3084888166 steps=  478 RMS= 0.88938E-03 Markov E=    -402.1948881     t=   549513.4
Qu     133711 E=     -401.3260919691 steps=  699 RMS= 0.95294E-03 Markov E=    -402.3084888     t=   549515.7
Qu     133712 E=     -383.9584126768 steps=  754 RMS= 0.69521E-03 Markov E=    -401.3260920     t=   549518.2
Qu     133713 E=     -396.6557170075 steps=  467 RMS= 0.96296E-03 Markov E=    -401.3260920     t=   549519.5
Qu     133714 E=     -399.3481002528 steps=  497 RMS= 0.98130E-03 Markov E=    -401.3260920     t=   549521.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133715  did not converge
Qu     133715 E=  1649174.8578794500 steps= 6994 RMS= 0.15655E-01 Markov E=    -399.3481003     t=   549551.9
Qu     133716 E=     2111.4992336757 steps=  624 RMS= 0.92511E-03 Markov E=    -399.3481003     t=   549553.9
Qu     133717 E=     -401.2814484046 steps=  465 RMS= 0.99771E-03 Markov E=    -399.3481003     t=   549555.2
Qu     133718 E=     -402.3084956104 steps=  723 RMS= 0.93758E-03 Markov E=    -401.2814484     t=   549557.7
Qu     133719 E=     -382.2050648873 steps= 1018 RMS= 0.76273E-03 Markov E=    -402.3084956     t=   549561.1
Qu     133720 E=     -391.2358082784 steps=  866 RMS= 0.92242E-03 Markov E=    -402.3084956     t=   549563.9
Qu     133721 E=     -402.1948745073 steps=  675 RMS= 0.93844E-03 Markov E=    -402.3084956     t=   549566.2
Qu     133722 E=     -379.8598000216 steps=  516 RMS= 0.91689E-03 Markov E=    -402.1948745     t=   549567.6
Qu     133723 E=     -394.4665216861 steps=  463 RMS= 0.72547E-03 Markov E=    -402.1948745     t=   549569.0
Qu     133724 E=     -402.1948949923 steps=  593 RMS= 0.79407E-03 Markov E=    -402.1948745     t=   549570.9
Qu     133725 E=     -387.0356134592 steps=  963 RMS= 0.69980E-03 Markov E=    -402.1948950     t=   549574.3
Qu     133726 E=     -402.1948742202 steps=  388 RMS= 0.97651E-03 Markov E=    -402.1948950     t=   549575.4
Qu     133727 E=     -392.1025678415 steps=  880 RMS= 0.70794E-03 Markov E=    -402.1948742     t=   549578.3
Qu     133728 E=     -402.1948664645 steps=  479 RMS= 0.66343E-03 Markov E=    -402.1948742     t=   549579.7
Qu     133729 E=     -393.3636481887 steps=  505 RMS= 0.68015E-03 Markov E=    -402.1948665     t=   549581.2
Qu     133730 E=     -402.3084811451 steps=  510 RMS= 0.89069E-03 Markov E=    -402.1948665     t=   549582.7
Qu     133731 E=     -397.3800317436 steps=  960 RMS= 0.90765E-03 Markov E=    -402.3084811     t=   549586.2
Qu     133732 E=     -394.6924030310 steps= 1230 RMS= 0.95342E-03 Markov E=    -402.3084811     t=   549590.5
Qu     133733 E=     -398.4911649560 steps=  657 RMS= 0.83319E-03 Markov E=    -402.3084811     t=   549592.7
Qu     133734 E=     -402.1948531686 steps=  445 RMS= 0.87337E-03 Markov E=    -402.3084811     t=   549593.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133735  did not converge
Qu     133735 E=     -403.0287576188 steps=  978 RMS= 0.17975     Markov E=    -402.1948532     t=   549597.5
Qu     133736 E=     -393.7893493153 steps=  922 RMS= 0.55801E-03 Markov E=    -403.0287576     t=   549600.6
Qu     133737 E=     -396.6579489357 steps=  593 RMS= 0.68441E-03 Markov E=    -403.0287576     t=   549602.5
Qu     133738 E=     -393.1051619546 steps=  574 RMS= 0.86983E-03 Markov E=    -403.0287576     t=   549604.2
Qu     133739 E=     2078.4451947432 steps= 1094 RMS= 0.86104E-03 Markov E=    -403.0287576     t=   549608.3
Qu     133740 E=     -394.7905946657 steps=  622 RMS= 0.98873E-03 Markov E=    -403.0287576     t=   549610.3
Qu     133741 E=     -403.1759808960 steps=  404 RMS= 0.99059E-03 Markov E=    -403.0287576     t=   549611.4
Qu     133742 E=     -395.9052063313 steps=  757 RMS= 0.58894E-03 Markov E=    -403.1759809     t=   549614.0
Qu     133743 E=     -381.7092776844 steps=  776 RMS= 0.98337E-03 Markov E=    -403.1759809     t=   549616.5
WARNING - Quench  133744  did not converge
Qu     133744 E=  1006214.9367073770 steps=10000 RMS=  2.2913     Markov E=    -403.1759809     t=   549658.8
Qu     133745 E=     -380.7178089389 steps=  584 RMS= 0.94256E-03 Markov E=    -403.1759809     t=   549660.7
Qu     133746 E=     -390.5395074046 steps=  500 RMS= 0.79962E-03 Markov E=    -403.1759809     t=   549662.1
Qu     133747 E=     -392.4484609142 steps=  881 RMS= 0.87760E-03 Markov E=    -403.1759809     t=   549665.3
Qu     133748 E=     -397.9129032812 steps=  643 RMS= 0.82992E-03 Markov E=    -403.1759809     t=   549667.4
Qu     133749 E=     -390.0811285219 steps=  578 RMS= 0.97326E-03 Markov E=    -403.1759809     t=   549669.1
Qu     133750 E=     -403.1760160660 steps=  985 RMS= 0.45301E-03 Markov E=    -403.1759809     t=   549672.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     133751 E=     -399.8554194966 steps=  474 RMS= 0.87594E-03 Markov E=    -403.1760161     t=   549674.1
Qu     133752 E=     -399.6217101707 steps=  966 RMS= 0.99014E-03 Markov E=    -403.1760161     t=   549677.7
Qu     133753 E=     -392.9409244815 steps=  761 RMS= 0.92668E-03 Markov E=    -403.1760161     t=   549680.8
Qu     133754 E=     -388.6737746246 steps=  918 RMS= 0.77587E-03 Markov E=    -403.1760161     t=   549684.7
Qu     133755 E=     -387.4715186398 steps=  457 RMS= 0.97871E-03 Markov E=    -403.1760161     t=   549686.2
Qu     133756 E=     -403.1759937438 steps=  612 RMS= 0.91180E-03 Markov E=    -403.1760161     t=   549688.5
Qu     133757 E=     -402.0954646976 steps=  399 RMS= 0.98193E-03 Markov E=    -403.1759937     t=   549689.7
Qu     133758 E=     -402.0955670950 steps=  608 RMS= 0.81512E-03 Markov E=    -402.0954647     t=   549692.1
Qu     133759 E=     -384.9984588049 steps=  616 RMS= 0.98468E-03 Markov E=    -402.0955671     t=   549694.5
Qu     133760 E=     2980.2250330834 steps=  723 RMS= 0.74511E-03 Markov E=    -402.0955671     t=   549697.4
Qu     133761 E=     -401.6233832163 steps=  458 RMS= 0.98683E-03 Markov E=    -402.0955671     t=   549698.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133762  did not converge
Qu     133762 E=     -391.7593171205 steps=  964 RMS= 0.26647E-02 Markov E=    -401.6233832     t=   549703.2
Qu     133763 E=     -401.6234147417 steps=  456 RMS= 0.90917E-03 Markov E=    -401.6233832     t=   549704.7
Qu     133764 E=   145865.7899340925 steps= 5177 RMS= 0.83416E-03 Markov E=    -401.6234147     t=   549733.1
Qu     133765 E=     -401.6234040991 steps=  412 RMS= 0.91321E-03 Markov E=    -401.6234147     t=   549734.4
Qu     133766 E=     -396.1929705761 steps=  972 RMS= 0.75192E-03 Markov E=    -401.6234041     t=   549738.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133767  did not converge
Qu     133767 E=   610191.5990714541 steps= 7572 RMS= 0.66350E-02 Markov E=    -401.6234041     t=   549780.4
Qu     133768 E=     -401.6234400839 steps=  471 RMS= 0.80476E-03 Markov E=    -401.6234041     t=   549782.0
WARNING - Quench  133769  did not converge
Qu     133769 E=   417163.3103491121 steps=10000 RMS= 0.38236     Markov E=    -401.6234401     t=   549837.9
Qu     133770 E=     -401.6234552334 steps=  396 RMS= 0.65690E-03 Markov E=    -401.6234401     t=   549839.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133771  did not converge
Qu     133771 E=   602091.3176689702 steps= 9764 RMS= 0.14888E-01 Markov E=    -401.6234552     t=   549892.2
Qu     133772 E=     -396.1912673466 steps=  621 RMS= 0.83037E-03 Markov E=    -401.6234552     t=   549894.6
Qu     133773 E=     -396.4565338658 steps=  849 RMS= 0.59117E-03 Markov E=    -401.6234552     t=   549898.4
Qu     133774 E=     -392.7132758445 steps=  777 RMS= 0.65470E-03 Markov E=    -401.6234552     t=   549901.5
Qu     133775 E=     -401.6234168913 steps=  540 RMS= 0.83704E-03 Markov E=    -401.6234552     t=   549903.5
Qu     133776 E=     -395.9050458153 steps=  639 RMS= 0.62079E-03 Markov E=    -401.6234169     t=   549906.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133777  did not converge
Qu     133777 E=   601548.2175357768 steps= 8719 RMS= 0.52908E-02 Markov E=    -401.6234169     t=   549955.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     133778 E=     -383.1096354029 steps= 1021 RMS= 0.82417E-03 Markov E=    -401.6234169     t=   549960.4
Qu     133779 E=     -400.5891321870 steps=  818 RMS= 0.80237E-03 Markov E=    -401.6234169     t=   549963.8
Qu     133780 E=     -386.0304767863 steps= 1276 RMS= 0.89511E-03 Markov E=    -400.5891322     t=   549969.8
Qu     133781 E=     -401.0545442148 steps=  703 RMS= 0.89213E-03 Markov E=    -400.5891322     t=   549972.7
Qu     133782 E=     -393.3396632352 steps=  603 RMS= 0.90551E-03 Markov E=    -401.0545442     t=   549974.9
Qu     133783 E=     -387.4505921111 steps=  941 RMS= 0.86549E-03 Markov E=    -401.0545442     t=   549978.9
Qu     133784 E=     -399.1742925071 steps=  810 RMS= 0.91315E-03 Markov E=    -401.0545442     t=   549982.4
Qu     133785 E=     -393.9200709674 steps=  733 RMS= 0.94175E-03 Markov E=    -399.1742925     t=   549985.3
Qu     133786 E=     -399.1706648533 steps=  591 RMS= 0.87609E-03 Markov E=    -399.1742925     t=   549987.5
Qu     133787 E=     -399.1660158041 steps=  739 RMS= 0.95968E-03 Markov E=    -399.1706649     t=   549990.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133788  did not converge
Qu     133788 E=   147610.5494682148 steps=   99 RMS=  427.70     Markov E=    -399.1660158     t=   549991.3
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle60.988 IICD=    55
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     133789 E=     -399.1391603119 steps=  640 RMS= 0.86954E-03 Markov E=    -399.1660158     t=   549993.8
Qu     133790 E=     -389.2753480908 steps=  820 RMS= 0.97221E-03 Markov E=    -399.1391603     t=   549997.3
WARNING - Quench  133791  did not converge
Qu     133791 E=   943199.6353238513 steps=10000 RMS= 0.74121E-01 Markov E=    -399.1391603     t=   550052.8
Qu     133792 E=     -397.8091890923 steps=  730 RMS= 0.98557E-03 Markov E=    -399.1391603     t=   550055.8
Qu     133793 E=     -397.8091367777 steps=  744 RMS= 0.91589E-03 Markov E=    -397.8091891     t=   550058.8
Qu     133794 E=     3308.5125041503 steps=  738 RMS= 0.91523E-03 Markov E=    -397.8091368     t=   550061.9
Qu     133795 E=     -395.2312212070 steps=  946 RMS= 0.71681E-03 Markov E=    -397.8091368     t=   550065.9
Qu     133796 E=     -395.2116620747 steps=  763 RMS= 0.96579E-03 Markov E=    -395.2312212     t=   550069.0
Qu     133797 E=     -384.5003156585 steps=  771 RMS= 0.94003E-03 Markov E=    -395.2116621     t=   550072.1
Qu     133798 E=     -397.5679677273 steps=  703 RMS= 0.81672E-03 Markov E=    -395.2116621     t=   550074.9
Qu     133799 E=     -389.1465470789 steps=  697 RMS= 0.85149E-03 Markov E=    -397.5679677     t=   550077.7
Qu     133800 E=     -395.2722404387 steps=  815 RMS= 0.86940E-03 Markov E=    -397.5679677     t=   550081.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     133801 E=     -395.1618762443 steps=  635 RMS= 0.95550E-03 Markov E=    -395.2722404     t=   550083.6
Qu     133802 E=     -391.5812233491 steps= 1028 RMS= 0.98262E-03 Markov E=    -395.1618762     t=   550088.1
Qu     133803 E=     -393.4515780595 steps=  676 RMS= 0.97668E-03 Markov E=    -395.1618762     t=   550090.9
Qu     133804 E=     -389.8595193403 steps=  907 RMS= 0.85079E-03 Markov E=    -395.1618762     t=   550094.7
Qu     133805 E=     -385.1419926378 steps= 1321 RMS= 0.95153E-03 Markov E=    -395.1618762     t=   550100.6
Qu     133806 E=     -391.9137423303 steps= 1269 RMS= 0.92444E-03 Markov E=    -395.1618762     t=   550106.3
Qu     133807 E=     -387.8502158148 steps=  568 RMS= 0.94203E-03 Markov E=    -395.1618762     t=   550108.4
Qu     133808 E=     -391.8673846570 steps=  718 RMS= 0.62774E-03 Markov E=    -395.1618762     t=   550111.3
Qu     133809 E=     -390.1767744802 steps=  686 RMS= 0.96768E-03 Markov E=    -395.1618762     t=   550114.0
Qu     133810 E=     3326.6634935593 steps=  834 RMS= 0.86996E-03 Markov E=    -395.1618762     t=   550117.5
Qu     133811 E=     2990.0669174703 steps=  778 RMS= 0.56167E-03 Markov E=    -395.1618762     t=   550120.7
Qu     133812 E=     -394.1596921454 steps= 1216 RMS= 0.89384E-03 Markov E=    -395.1618762     t=   550126.1
Qu     133813 E=     3282.7174901076 steps= 1084 RMS= 0.60224E-03 Markov E=    -395.1618762     t=   550130.9
Qu     133814 E=     3292.6045293826 steps=  859 RMS= 0.90553E-03 Markov E=    -395.1618762     t=   550134.5
Qu     133815 E=     -391.4130069293 steps=  836 RMS= 0.80762E-03 Markov E=    -395.1618762     t=   550137.9
Qu     133816 E=     -393.4367311334 steps=  570 RMS= 0.98680E-03 Markov E=    -395.1618762     t=   550140.1
Qu     133817 E=     -386.5792994432 steps=  582 RMS= 0.97451E-03 Markov E=    -395.1618762     t=   550142.3
Qu     133818 E=     -390.9669859582 steps=  710 RMS= 0.96099E-03 Markov E=    -395.1618762     t=   550145.2
Qu     133819 E=     -395.3424132387 steps=  678 RMS= 0.95803E-03 Markov E=    -395.1618762     t=   550147.8
Qu     133820 E=     -391.9137444532 steps= 1056 RMS= 0.90534E-03 Markov E=    -395.3424132     t=   550152.5
Qu     133821 E=     -392.9451702338 steps=  907 RMS= 0.80960E-03 Markov E=    -395.3424132     t=   550156.5
Qu     133822 E=     -385.8894900183 steps=  424 RMS= 0.81084E-03 Markov E=    -395.3424132     t=   550157.8
Qu     133823 E=     -391.4035874253 steps=  728 RMS= 0.71153E-03 Markov E=    -395.3424132     t=   550160.8
Qu     133824 E=     -395.3423895467 steps=  361 RMS= 0.97735E-03 Markov E=    -395.3424132     t=   550161.8
Qu     133825 E=     -388.2330242380 steps=  607 RMS= 0.85681E-03 Markov E=    -395.3423895     t=   550164.2
Qu     133826 E=     -391.4191101794 steps=  761 RMS= 0.95525E-03 Markov E=    -395.3423895     t=   550167.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133827  did not converge
Qu     133827 E=     -391.8639071887 steps=  993 RMS= 0.27176E-01 Markov E=    -395.3423895     t=   550171.9
Qu     133828 E=     -395.3423920828 steps=  460 RMS= 0.88738E-03 Markov E=    -395.3423895     t=   550173.4
Qu     133829 E=     -395.3423917855 steps=  534 RMS= 0.84101E-03 Markov E=    -395.3423921     t=   550175.3
Qu     133830 E=     -380.8516177899 steps=  885 RMS= 0.51762E-03 Markov E=    -395.3423918     t=   550178.8
Qu     133831 E=     -395.5439062937 steps=  868 RMS= 0.73458E-03 Markov E=    -395.3423918     t=   550182.5
Qu     133832 E=     -391.9805073129 steps=  587 RMS= 0.98791E-03 Markov E=    -395.5439063     t=   550184.6
Qu     133833 E=   150996.1209726039 steps= 4438 RMS= 0.97546E-03 Markov E=    -395.5439063     t=   550207.8
Qu     133834 E=     -394.7703018053 steps=  642 RMS= 0.98575E-03 Markov E=    -395.5439063     t=   550210.2
Qu     133835 E=     -388.3465257106 steps=  582 RMS= 0.94998E-03 Markov E=    -394.7703018     t=   550212.3
Qu     133836 E=     -390.0310513615 steps=  781 RMS= 0.64201E-03 Markov E=    -394.7703018     t=   550215.5
Qu     133837 E=     -390.6527783051 steps=  577 RMS= 0.95526E-03 Markov E=    -394.7703018     t=   550217.6
Qu     133838 E=     -389.2460209223 steps=  749 RMS= 0.83562E-03 Markov E=    -394.7703018     t=   550220.6
Qu     133839 E=     -394.2377594905 steps=  719 RMS= 0.69711E-03 Markov E=    -394.7703018     t=   550223.5
Qu     133840 E=     -388.5630841196 steps=  904 RMS= 0.90791E-03 Markov E=    -394.2377595     t=   550227.2
Qu     133841 E=     -391.6778108998 steps=  782 RMS= 0.77342E-03 Markov E=    -394.2377595     t=   550230.4
Qu     133842 E=     -388.3324928625 steps=  942 RMS= 0.86848E-03 Markov E=    -394.2377595     t=   550234.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133843  did not converge
Qu     133843 E=     -383.6484097149 steps=  991 RMS= 0.61374E-02 Markov E=    -394.2377595     t=   550238.9
Qu     133844 E=     -394.2458199378 steps=  647 RMS= 0.99811E-03 Markov E=    -394.2377595     t=   550241.3
Qu     133845 E=     -394.9996869002 steps=  619 RMS= 0.79102E-03 Markov E=    -394.2458199     t=   550243.7
Qu     133846 E=     -381.0387186158 steps=  851 RMS= 0.80258E-03 Markov E=    -394.9996869     t=   550247.3
Qu     133847 E=     -394.9997460233 steps=  560 RMS= 0.87115E-03 Markov E=    -394.9996869     t=   550249.3
Qu     133848 E=     -398.2515182956 steps=  560 RMS= 0.80663E-03 Markov E=    -394.9997460     t=   550251.3
Qu     133849 E=     -392.6681284570 steps=  519 RMS= 0.93236E-03 Markov E=    -398.2515183     t=   550253.1
Qu     133850 E=     -396.1777467020 steps=  512 RMS= 0.99068E-03 Markov E=    -398.2515183     t=   550254.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     133851 E=     -395.9676437710 steps=  762 RMS= 0.93219E-03 Markov E=    -398.2515183     t=   550258.0
Qu     133852 E=     -379.5504860540 steps=  772 RMS= 0.97160E-03 Markov E=    -398.2515183     t=   550261.2
Qu     133853 E=     -398.2744590573 steps=  693 RMS= 0.94102E-03 Markov E=    -398.2515183     t=   550264.0
Qu     133854 E=     -390.6237787216 steps=  718 RMS= 0.78738E-03 Markov E=    -398.2744591     t=   550266.8
Qu     133855 E=     -398.2515294305 steps=  506 RMS= 0.98764E-03 Markov E=    -398.2744591     t=   550268.6
Qu     133856 E=     -395.9677830626 steps=  770 RMS= 0.72656E-03 Markov E=    -398.2515294     t=   550271.8
Qu     133857 E=     -396.5151655827 steps=  885 RMS= 0.60995E-03 Markov E=    -395.9677831     t=   550275.6
Qu     133858 E=     -395.3613671428 steps=  624 RMS= 0.82599E-03 Markov E=    -396.5151656     t=   550278.0
Qu     133859 E=     -395.3614907949 steps=  491 RMS= 0.94693E-03 Markov E=    -395.3613671     t=   550279.7
Qu     133860 E=     -384.2875015699 steps=  601 RMS= 0.85725E-03 Markov E=    -395.3614908     t=   550281.9
Qu     133861 E=     -383.8338642343 steps=  836 RMS= 0.76462E-03 Markov E=    -395.3614908     t=   550285.3
Qu     133862 E=     -388.9489333733 steps=  797 RMS= 0.69544E-03 Markov E=    -395.3614908     t=   550288.5
Qu     133863 E=     -387.5096812288 steps=  644 RMS= 0.98363E-03 Markov E=    -395.3614908     t=   550291.0
Qu     133864 E=     -395.3614350812 steps=  472 RMS= 0.95537E-03 Markov E=    -395.3614908     t=   550292.5
Qu     133865 E=     -395.3600641577 steps=  719 RMS= 0.99342E-03 Markov E=    -395.3614351     t=   550295.4
Qu     133866 E=     -385.2686175967 steps=  859 RMS= 0.97016E-03 Markov E=    -395.3600642     t=   550298.9
Qu     133867 E=     1190.6931384884 steps= 1140 RMS= 0.95417E-03 Markov E=    -395.3600642     t=   550304.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133868  did not converge
Qu     133868 E=     -385.4939548847 steps=  991 RMS= 0.25113E-01 Markov E=    -395.3600642     t=   550308.6
Qu     133869 E=     -395.3614986676 steps=  712 RMS= 0.70003E-03 Markov E=    -395.3600642     t=   550311.6
Qu     133870 E=     -395.3614921814 steps=  622 RMS= 0.88129E-03 Markov E=    -395.3614987     t=   550314.0
Qu     133871 E=     -382.5547367593 steps=  570 RMS= 0.97074E-03 Markov E=    -395.3614922     t=   550316.0
Qu     133872 E=     -395.6517748803 steps=  560 RMS= 0.97017E-03 Markov E=    -395.3614922     t=   550318.1
Qu     133873 E=     -395.6580347519 steps=  422 RMS= 0.99056E-03 Markov E=    -395.6517749     t=   550319.4
Qu     133874 E=     -394.0078232142 steps= 1199 RMS= 0.87374E-03 Markov E=    -395.6580348     t=   550324.8
Qu     133875 E=     -395.3613971183 steps= 1129 RMS= 0.92635E-03 Markov E=    -395.6580348     t=   550329.7
Qu     133876 E=     -385.1379102293 steps=  927 RMS= 0.82029E-03 Markov E=    -395.6580348     t=   550333.6
Qu     133877 E=     -395.6580558461 steps=  513 RMS= 0.72296E-03 Markov E=    -395.6580348     t=   550335.4
Qu     133878 E=     -395.6580384392 steps=  703 RMS= 0.97789E-03 Markov E=    -395.6580558     t=   550338.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133879  did not converge
Qu     133879 E=   388588.9583323580 steps= 8607 RMS= 0.44074E-02 Markov E=    -395.6580384     t=   550386.9
Qu     133880 E=     -395.5482766929 steps=  451 RMS= 0.99921E-03 Markov E=    -395.6580384     t=   550388.4
Qu     133881 E=     -379.5786986085 steps=  786 RMS= 0.80866E-03 Markov E=    -395.6580384     t=   550391.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133882  did not converge
Qu     133882 E=     -393.6427569413 steps=  994 RMS= 0.60781E-02 Markov E=    -395.6580384     t=   550396.2
Qu     133883 E=     -393.6297009329 steps=  720 RMS= 0.97482E-03 Markov E=    -393.6427569     t=   550399.1
Qu     133884 E=     -393.5695959226 steps=  804 RMS= 0.82320E-03 Markov E=    -393.6297009     t=   550402.4
Qu     133885 E=     -386.4109749671 steps=  939 RMS= 0.88803E-03 Markov E=    -393.5695959     t=   550406.4
Qu     133886 E=     -395.5800686635 steps=  764 RMS= 0.64333E-03 Markov E=    -393.5695959     t=   550409.5
Qu     133887 E=     -395.5789385306 steps=  690 RMS= 0.68102E-03 Markov E=    -395.5800687     t=   550412.3
Qu     133888 E=     -397.5585110597 steps=  986 RMS= 0.91257E-03 Markov E=    -395.5789385     t=   550416.6
Qu     133889 E=     -397.5588192157 steps=  723 RMS= 0.98665E-03 Markov E=    -397.5585111     t=   550419.5
Qu     133890 E=     2969.6873201987 steps=  935 RMS= 0.74087E-03 Markov E=    -397.5588192     t=   550423.6
Qu     133891 E=     -397.5583149836 steps=  786 RMS= 0.71325E-03 Markov E=    -397.5588192     t=   550426.9
Qu     133892 E=     -397.5183668003 steps=  812 RMS= 0.97100E-03 Markov E=    -397.5583150     t=   550430.4
Qu     133893 E=     -397.5186980670 steps=  527 RMS= 0.94070E-03 Markov E=    -397.5183668     t=   550432.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133894  did not converge
Qu     133894 E=   563769.8354254791 steps= 9256 RMS= 0.69328E-02 Markov E=    -397.5186981     t=   550483.6
Qu     133895 E=     -397.5185860890 steps=  738 RMS= 0.82698E-03 Markov E=    -397.5186981     t=   550486.6
Qu     133896 E=     -395.7867997782 steps=  843 RMS= 0.80950E-03 Markov E=    -397.5185861     t=   550490.1
Qu     133897 E=     -387.2828930451 steps=  668 RMS= 0.80594E-03 Markov E=    -395.7867998     t=   550492.7
Qu     133898 E=     -391.1532255051 steps=  821 RMS= 0.95939E-03 Markov E=    -395.7867998     t=   550496.3
Qu     133899 E=     -397.5184870875 steps=  776 RMS= 0.79501E-03 Markov E=    -395.7867998     t=   550499.5
Qu     133900 E=     -384.7130411483 steps=  829 RMS= 0.97413E-03 Markov E=    -397.5184871     t=   550503.0
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     133901 E=     -396.8494722475 steps=  627 RMS= 0.84212E-03 Markov E=    -397.5184871     t=   550505.4
Qu     133902 E=     -390.3260197300 steps=  897 RMS= 0.58264E-03 Markov E=    -397.5184871     t=   550509.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133903  did not converge
Qu     133903 E=     -387.2543953843 steps=  994 RMS= 0.75797E-01 Markov E=    -397.5184871     t=   550513.6
WARNING - Quench  133904  did not converge
Qu     133904 E=   971443.4197415942 steps=10000 RMS= 0.21814     Markov E=    -397.5184871     t=   550569.6
Qu     133905 E=     -395.7309959258 steps=  602 RMS= 0.98294E-03 Markov E=    -397.5184871     t=   550571.9
Qu     133906 E=     -379.9650390596 steps=  874 RMS= 0.90439E-03 Markov E=    -397.5184871     t=   550575.6
Qu     133907 E=     -391.3906039818 steps=  616 RMS= 0.87204E-03 Markov E=    -397.5184871     t=   550578.0
Qu     133908 E=     -381.7398817433 steps=  652 RMS= 0.98299E-03 Markov E=    -397.5184871     t=   550580.4
Qu     133909 E=     -397.5322791536 steps=  808 RMS= 0.95998E-03 Markov E=    -397.5184871     t=   550583.7
Qu     133910 E=     -394.6489327409 steps=  848 RMS= 0.81152E-03 Markov E=    -397.5322792     t=   550587.3
Qu     133911 E=     -394.6474427956 steps=  835 RMS= 0.68236E-03 Markov E=    -397.5322792     t=   550590.9
Qu     133912 E=     -397.5187500574 steps=  965 RMS= 0.88592E-03 Markov E=    -397.5322792     t=   550595.2
Qu     133913 E=     -390.6198998032 steps=  747 RMS= 0.72061E-03 Markov E=    -397.5187501     t=   550598.3
Qu     133914 E=     -390.3236880792 steps=  939 RMS= 0.53631E-03 Markov E=    -390.6198998     t=   550602.3
Qu     133915 E=     -388.1921529897 steps=  966 RMS= 0.94165E-03 Markov E=    -390.3236881     t=   550606.5
Qu     133916 E=     -382.8154065198 steps=  795 RMS= 0.97928E-03 Markov E=    -390.3236881     t=   550609.7
Qu     133917 E=     -382.4429737780 steps=  944 RMS= 0.99659E-03 Markov E=    -390.3236881     t=   550613.6
Qu     133918 E=     -390.9564401021 steps=  855 RMS= 0.79929E-03 Markov E=    -390.3236881     t=   550617.3
Qu     133919 E=     -387.0328406636 steps=  855 RMS= 0.80114E-03 Markov E=    -390.9564401     t=   550620.9
Qu     133920 E=     -396.8984823051 steps=  961 RMS= 0.98005E-03 Markov E=    -390.9564401     t=   550625.1
Qu     133921 E=     -396.5224879835 steps=  789 RMS= 0.73508E-03 Markov E=    -396.8984823     t=   550628.4
Qu     133922 E=     -377.3644902549 steps= 1042 RMS= 0.71296E-03 Markov E=    -396.5224880     t=   550633.0
Qu     133923 E=     -397.3649054659 steps= 1212 RMS= 0.77998E-03 Markov E=    -396.5224880     t=   550638.5
Qu     133924 E=     -397.3646423242 steps=  430 RMS= 0.99228E-03 Markov E=    -397.3649055     t=   550639.9
Qu     133925 E=     -392.1914099207 steps=  578 RMS= 0.93697E-03 Markov E=    -397.3646423     t=   550642.0
Qu     133926 E=     -397.1114726776 steps=  724 RMS= 0.91750E-03 Markov E=    -397.3646423     t=   550644.8
Qu     133927 E=     -392.4595453220 steps=  841 RMS= 0.81456E-03 Markov E=    -397.1114727     t=   550648.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133928  did not converge
Qu     133928 E=     -392.4222551119 steps=  995 RMS=  355.89     Markov E=    -397.1114727     t=   550652.6
Qu     133929 E=     -390.6687079139 steps=  629 RMS= 0.90326E-03 Markov E=    -397.1114727     t=   550655.0
Qu     133930 E=     -396.3531802018 steps=  800 RMS= 0.84217E-03 Markov E=    -397.1114727     t=   550658.4
Qu     133931 E=     -397.3280624147 steps=  823 RMS= 0.65030E-03 Markov E=    -397.1114727     t=   550661.9
Qu     133932 E=     2782.5024822032 steps=  825 RMS= 0.91469E-03 Markov E=    -397.3280624     t=   550665.5
Qu     133933 E=     -397.4159668132 steps=  694 RMS= 0.92720E-03 Markov E=    -397.3280624     t=   550668.4
Qu     133934 E=     -393.0626134399 steps=  997 RMS= 0.89251E-03 Markov E=    -397.4159668     t=   550672.6
Qu     133935 E=     -395.9236637769 steps=  970 RMS= 0.99506E-03 Markov E=    -397.4159668     t=   550676.9
Qu     133936 E=     -391.5227052757 steps=  615 RMS= 0.98843E-03 Markov E=    -397.4159668     t=   550679.3
Qu     133937 E=     -390.8037469321 steps=  958 RMS= 0.88192E-03 Markov E=    -397.4159668     t=   550683.3
Qu     133938 E=     -396.5203320851 steps=  510 RMS= 0.80128E-03 Markov E=    -397.4159668     t=   550685.0
Qu     133939 E=     -395.0270091384 steps=  875 RMS= 0.97944E-03 Markov E=    -397.4159668     t=   550688.6
Qu     133940 E=     -397.4042629922 steps=  628 RMS= 0.99765E-03 Markov E=    -397.4159668     t=   550691.0
Qu     133941 E=     -393.7723136311 steps=  950 RMS= 0.80416E-03 Markov E=    -397.4042630     t=   550695.0
Qu     133942 E=     -393.7697011548 steps=  658 RMS= 0.78226E-03 Markov E=    -393.7723136     t=   550697.5
Qu     133943 E=     -393.9402275561 steps=  846 RMS= 0.77269E-03 Markov E=    -393.7697012     t=   550701.1
Qu     133944 E=     -387.8331441126 steps=  675 RMS= 0.85593E-03 Markov E=    -393.9402276     t=   550703.7
Qu     133945 E=     -397.4147164266 steps=  563 RMS= 0.94925E-03 Markov E=    -393.9402276     t=   550705.8
Qu     133946 E=     -396.9766142201 steps=  440 RMS= 0.79859E-03 Markov E=    -397.4147164     t=   550707.2
Qu     133947 E=     -387.3049278116 steps=  604 RMS= 0.82800E-03 Markov E=    -397.4147164     t=   550709.5
Qu     133948 E=     -391.1719100772 steps=  700 RMS= 0.86521E-03 Markov E=    -397.4147164     t=   550712.3
Qu     133949 E=     2930.2064353143 steps=  821 RMS= 0.91324E-03 Markov E=    -397.4147164     t=   550715.8
Qu     133950 E=     -394.4549619333 steps=  812 RMS= 0.96539E-03 Markov E=    -397.4147164     t=   550719.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     133951 E=     -397.4146327772 steps=  864 RMS= 0.93474E-03 Markov E=    -397.4147164     t=   550722.9
Qu     133952 E=     -389.1218328938 steps=  786 RMS= 0.82083E-03 Markov E=    -397.4146328     t=   550726.2
Qu     133953 E=     -393.7700228478 steps=  745 RMS= 0.80167E-03 Markov E=    -397.4146328     t=   550729.1
Qu     133954 E=     -369.7663670487 steps=  736 RMS= 0.84856E-03 Markov E=    -397.4146328     t=   550732.1
Qu     133955 E=     -395.6339145346 steps=  773 RMS= 0.73479E-03 Markov E=    -397.4146328     t=   550735.3
Qu     133956 E=     -388.6126975433 steps= 1262 RMS= 0.80134E-03 Markov E=    -397.4146328     t=   550740.8
Qu     133957 E=     -394.7754846817 steps=  963 RMS= 0.88344E-03 Markov E=    -397.4146328     t=   550745.0
Qu     133958 E=     -381.5800989217 steps=  565 RMS= 0.98568E-03 Markov E=    -397.4146328     t=   550747.1
WARNING - Quench  133959  did not converge
Qu     133959 E=   404314.0484149727 steps=10000 RMS=  1.7041     Markov E=    -397.4146328     t=   550803.4
Qu     133960 E=     -382.6173379498 steps=  857 RMS= 0.99799E-03 Markov E=    -397.4146328     t=   550806.8
Qu     133961 E=     -390.7515854268 steps=  716 RMS= 0.93482E-03 Markov E=    -397.4146328     t=   550809.8
Qu     133962 E=     -396.5175197926 steps=  742 RMS= 0.92345E-03 Markov E=    -397.4146328     t=   550812.8
Qu     133963 E=     -391.4019734151 steps=  489 RMS= 0.90252E-03 Markov E=    -396.5175198     t=   550814.5
Qu     133964 E=     -396.5175659483 steps=  430 RMS= 0.93714E-03 Markov E=    -396.5175198     t=   550815.9
Qu     133965 E=     -382.1499543595 steps=  751 RMS= 0.99999E-03 Markov E=    -396.5175659     t=   550818.8
Qu     133966 E=     -397.0050990661 steps=  835 RMS= 0.85813E-03 Markov E=    -396.5175659     t=   550822.3
Qu     133967 E=     -395.8163035661 steps=  771 RMS= 0.67171E-03 Markov E=    -397.0050991     t=   550825.5
Qu     133968 E=     -379.1649117076 steps=  816 RMS= 0.97031E-03 Markov E=    -397.0050991     t=   550829.0
Qu     133969 E=     -396.5170127342 steps=  657 RMS= 0.99748E-03 Markov E=    -397.0050991     t=   550831.6
Qu     133970 E=     -395.8042995800 steps=  490 RMS= 0.88285E-03 Markov E=    -396.5170127     t=   550833.3
Qu     133971 E=     -394.2479796523 steps=  865 RMS= 0.87911E-03 Markov E=    -395.8042996     t=   550837.0
Qu     133972 E=     -391.6927658508 steps=  747 RMS= 0.84533E-03 Markov E=    -395.8042996     t=   550839.9
Qu     133973 E=     3282.5901837923 steps=  941 RMS= 0.87197E-03 Markov E=    -395.8042996     t=   550843.9
Qu     133974 E=     -396.2418684019 steps=  819 RMS= 0.63597E-03 Markov E=    -395.8042996     t=   550847.4
Qu     133975 E=     -389.9028466258 steps=  808 RMS= 0.95694E-03 Markov E=    -396.2418684     t=   550850.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133976  did not converge
Qu     133976 E=     -383.8124653671 steps=  981 RMS= 0.20393E-01 Markov E=    -396.2418684     t=   550855.3
Qu     133977 E=     -385.6204771475 steps=  690 RMS= 0.87431E-03 Markov E=    -396.2418684     t=   550858.0
Qu     133978 E=     -394.0094543850 steps=  559 RMS= 0.87639E-03 Markov E=    -396.2418684     t=   550860.0
Qu     133979 E=     -387.1265870928 steps= 1216 RMS= 0.89183E-03 Markov E=    -394.0094544     t=   550865.5
Qu     133980 E=     -390.6676836893 steps=  793 RMS= 0.74348E-03 Markov E=    -394.0094544     t=   550868.8
Qu     133981 E=     -394.6163764333 steps= 1074 RMS= 0.93055E-03 Markov E=    -394.0094544     t=   550873.7
Qu     133982 E=     -388.9532684850 steps=  795 RMS= 0.69338E-03 Markov E=    -394.6163764     t=   550877.0
Qu     133983 E=     -394.5417245129 steps=  443 RMS= 0.96157E-03 Markov E=    -394.6163764     t=   550878.5
Qu     133984 E=     -394.5419694815 steps=  548 RMS= 0.87196E-03 Markov E=    -394.5417245     t=   550880.5
Qu     133985 E=     -393.0245015658 steps= 1089 RMS= 0.97361E-03 Markov E=    -394.5419695     t=   550885.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133986  did not converge
Qu     133986 E=     -385.3347623566 steps=  988 RMS= 0.31986E-02 Markov E=    -393.0245016     t=   550889.9
Qu     133987 E=     -387.3118920729 steps=  767 RMS= 0.73267E-03 Markov E=    -393.0245016     t=   550893.1
Qu     133988 E=     -381.3627874046 steps=  528 RMS= 0.85390E-03 Markov E=    -393.0245016     t=   550895.0
Qu     133989 E=     2975.2536156205 steps=  901 RMS= 0.84973E-03 Markov E=    -393.0245016     t=   550898.9
Qu     133990 E=     -387.9853073007 steps=  761 RMS= 0.93580E-03 Markov E=    -393.0245016     t=   550902.1
WARNING - Quench  133991  did not converge
Qu     133991 E=   404327.4872913226 steps=10000 RMS=  3.9409     Markov E=    -393.0245016     t=   550958.2
Qu     133992 E=     -383.6340718983 steps=  458 RMS= 0.83844E-03 Markov E=    -393.0245016     t=   550959.8
Qu     133993 E=     -394.2434386356 steps=  627 RMS= 0.97005E-03 Markov E=    -393.0245016     t=   550962.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  133994  did not converge
Qu     133994 E=     -377.0616944557 steps=  992 RMS= 0.20238E-01 Markov E=    -394.2434386     t=   550966.4
Qu     133995 E=     -394.2434477414 steps=  571 RMS= 0.78676E-03 Markov E=    -394.2434386     t=   550968.5
Qu     133996 E=     -379.7271726543 steps=  908 RMS= 0.84901E-03 Markov E=    -394.2434477     t=   550972.5
WARNING - Quench  133997  did not converge
Qu     133997 E=  1771777.6671650170 steps=10000 RMS= 0.95994     Markov E=    -394.2434477     t=   551028.2
Qu     133998 E=     -394.6163555984 steps=  584 RMS= 0.68256E-03 Markov E=    -394.2434477     t=   551030.4
Qu     133999 E=     -381.4847359774 steps=  812 RMS= 0.72354E-03 Markov E=    -394.6163556     t=   551033.8
Qu     134000 E=     -379.5745117515 steps=  821 RMS= 0.97218E-03 Markov E=    -394.6163556     t=   551037.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     134001 E=     -389.9791852672 steps= 1375 RMS= 0.90964E-03 Markov E=    -394.6163556     t=   551044.0
Qu     134002 E=     -394.6163172438 steps=  737 RMS= 0.93707E-03 Markov E=    -394.6163556     t=   551047.0
Qu     134003 E=     -392.8310775639 steps=  849 RMS= 0.78940E-03 Markov E=    -394.6163172     t=   551050.4
Qu     134004 E=     -387.6659707640 steps=  733 RMS= 0.99594E-03 Markov E=    -394.6163172     t=   551053.3
Qu     134005 E=     -394.6163738116 steps= 1313 RMS= 0.76595E-03 Markov E=    -394.6163172     t=   551059.4
Qu     134006 E=     -383.3759770510 steps= 1011 RMS= 0.63419E-03 Markov E=    -394.6163738     t=   551064.0
Qu     134007 E=     -391.8319367490 steps=  737 RMS= 0.85898E-03 Markov E=    -394.6163738     t=   551067.0
WARNING - Quench  134008  did not converge
Qu     134008 E=  1338457.7562844420 steps=10000 RMS=  1.8232     Markov E=    -394.6163738     t=   551121.5
Qu     134009 E=     -380.1188660962 steps=  981 RMS= 0.79472E-03 Markov E=    -394.6163738     t=   551125.8
WARNING - Quench  134010  did not converge
Qu     134010 E=  1475463.5944990020 steps=10000 RMS=  1.0313     Markov E=    -394.6163738     t=   551180.2
Qu     134011 E=     -387.2455608514 steps=  880 RMS= 0.92986E-03 Markov E=    -394.6163738     t=   551183.9
Qu     134012 E=     3278.0949761467 steps=  771 RMS= 0.82592E-03 Markov E=    -394.6163738     t=   551187.2
Qu     134013 E=     -390.1063443760 steps=  858 RMS= 0.93977E-03 Markov E=    -394.6163738     t=   551191.0
Qu     134014 E=     -394.6163416987 steps=  401 RMS= 0.89348E-03 Markov E=    -394.6163738     t=   551192.2
Qu     134015 E=     -373.5663044195 steps=  923 RMS= 0.90756E-03 Markov E=    -394.6163417     t=   551196.3
Qu     134016 E=     -391.0314293773 steps=  757 RMS= 0.95797E-03 Markov E=    -394.6163417     t=   551199.3
Qu     134017 E=     -394.6183274592 steps=  792 RMS= 0.81636E-03 Markov E=    -394.6163417     t=   551202.6
Qu     134018 E=     -392.9066003424 steps=  569 RMS= 0.97404E-03 Markov E=    -394.6183275     t=   551204.7
Qu     134019 E=     -390.9522148544 steps=  521 RMS= 0.95419E-03 Markov E=    -394.6183275     t=   551206.6
Qu     134020 E=     -381.5102487271 steps=  803 RMS= 0.70245E-03 Markov E=    -394.6183275     t=   551209.9
Qu     134021 E=     -370.6803966391 steps=  677 RMS= 0.78693E-03 Markov E=    -394.6183275     t=   551212.7
Qu     134022 E=     -389.2241572377 steps=  742 RMS= 0.95265E-03 Markov E=    -394.6183275     t=   551215.8
Qu     134023 E=     -385.9284021472 steps=  921 RMS= 0.97272E-03 Markov E=    -394.6183275     t=   551219.8
Qu     134024 E=     -394.6162971763 steps=  439 RMS= 0.81062E-03 Markov E=    -394.6183275     t=   551221.2
Qu     134025 E=     -391.6934619684 steps=  496 RMS= 0.93950E-03 Markov E=    -394.6162972     t=   551222.9
Qu     134026 E=     -393.5633512141 steps=  761 RMS= 0.88457E-03 Markov E=    -394.6162972     t=   551226.0
Qu     134027 E=     -391.6343435097 steps=  903 RMS= 0.62481E-03 Markov E=    -393.5633512     t=   551230.0
Qu     134028 E=     -393.0532181242 steps=  842 RMS= 0.86601E-03 Markov E=    -393.5633512     t=   551233.6
Qu     134029 E=     -393.5908864818 steps=  495 RMS= 0.85131E-03 Markov E=    -393.0532181     t=   551235.3
Qu     134030 E=     -393.6995322822 steps=  782 RMS= 0.71143E-03 Markov E=    -393.5908865     t=   551238.6
Qu     134031 E=     -393.5909122127 steps=  549 RMS= 0.86439E-03 Markov E=    -393.6995323     t=   551240.6
Qu     134032 E=     -388.9225615846 steps=  730 RMS= 0.95201E-03 Markov E=    -393.5909122     t=   551243.5
Qu     134033 E=     -380.6383562037 steps= 1019 RMS= 0.76925E-03 Markov E=    -393.5909122     t=   551247.9
WARNING - Quench  134034  did not converge
Qu     134034 E=   970059.4061216499 steps=10000 RMS=  2.0622     Markov E=    -393.5909122     t=   551301.2
Qu     134035 E=     -394.0810897519 steps= 1072 RMS= 0.94939E-03 Markov E=    -393.5909122     t=   551306.0
Qu     134036 E=     -393.5245993522 steps=  562 RMS= 0.95866E-03 Markov E=    -394.0810898     t=   551308.1
Qu     134037 E=     -393.6015846548 steps=  625 RMS= 0.86111E-03 Markov E=    -393.5245994     t=   551310.5
Qu     134038 E=     -386.7336660697 steps= 1318 RMS= 0.96604E-03 Markov E=    -393.6015847     t=   551316.5
Qu     134039 E=     3282.9113926229 steps=  881 RMS= 0.88462E-03 Markov E=    -393.6015847     t=   551320.1
Qu     134040 E=     -389.1012529869 steps=  691 RMS= 0.86345E-03 Markov E=    -393.6015847     t=   551322.9
Qu     134041 E=     -393.6034165705 steps=  487 RMS= 0.96405E-03 Markov E=    -393.6015847     t=   551324.5
Qu     134042 E=     -389.8107467958 steps=  962 RMS= 0.61040E-03 Markov E=    -393.6034166     t=   551328.6
Qu     134043 E=     -393.9946233160 steps=  661 RMS= 0.95262E-03 Markov E=    -393.6034166     t=   551331.1
Qu     134044 E=     -394.0542210346 steps=  782 RMS= 0.80343E-03 Markov E=    -393.9946233     t=   551334.3
Qu     134045 E=     -394.1058289447 steps=  644 RMS= 0.79529E-03 Markov E=    -394.0542210     t=   551336.9
WARNING - Quench  134046  did not converge
Qu     134046 E=   405170.2725914237 steps=10000 RMS= 0.53885     Markov E=    -394.1058289     t=   551393.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134047  did not converge
Qu     134047 E=     -384.4872379909 steps=  989 RMS= 0.12386     Markov E=    -394.1058289     t=   551397.4
Qu     134048 E=     -394.0665683493 steps=  636 RMS= 0.96291E-03 Markov E=    -394.1058289     t=   551399.9
Qu     134049 E=     -394.1060268749 steps=  658 RMS= 0.98799E-03 Markov E=    -394.0665683     t=   551402.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134050  did not converge
Qu     134050 E=     -394.1282177645 steps=  993 RMS= 0.75052E-02 Markov E=    -394.1060269     t=   551407.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     134051 E=     -389.4737234950 steps=  691 RMS= 0.44249E-03 Markov E=    -394.1282178     t=   551409.9
Qu     134052 E=     -393.6034025484 steps=  716 RMS= 0.84373E-03 Markov E=    -394.1282178     t=   551412.8
Qu     134053 E=     -396.2646579368 steps=  758 RMS= 0.79477E-03 Markov E=    -393.6034025     t=   551415.9
Qu     134054 E=     -390.8770156592 steps= 1182 RMS= 0.73280E-03 Markov E=    -396.2646579     t=   551421.5
Qu     134055 E=     -383.9794198930 steps=  719 RMS= 0.80744E-03 Markov E=    -396.2646579     t=   551424.3
Qu     134056 E=     -391.5796681144 steps=  807 RMS= 0.97030E-03 Markov E=    -396.2646579     t=   551427.8
Qu     134057 E=     -384.6469270245 steps=  924 RMS= 0.88123E-03 Markov E=    -391.5796681     t=   551431.6
Qu     134058 E=     -390.2008488361 steps=  954 RMS= 0.93566E-03 Markov E=    -391.5796681     t=   551435.8
Qu     134059 E=     -385.6033501418 steps=  863 RMS= 0.93443E-03 Markov E=    -391.5796681     t=   551439.3
Qu     134060 E=     -392.2254461467 steps=  623 RMS= 0.95549E-03 Markov E=    -391.5796681     t=   551441.6
Qu     134061 E=     -394.0292128801 steps=  685 RMS= 0.81611E-03 Markov E=    -392.2254461     t=   551444.3
Qu     134062 E=     -390.2870845974 steps=  900 RMS= 0.84519E-03 Markov E=    -394.0292129     t=   551448.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134063  did not converge
Qu     134063 E=     -386.9699824449 steps=  986 RMS=  1218.0     Markov E=    -394.0292129     t=   551452.4
Qu     134064 E=     -378.8825566079 steps=  752 RMS= 0.98972E-03 Markov E=    -394.0292129     t=   551455.5
Qu     134065 E=     -393.6105260159 steps=  648 RMS= 0.94675E-03 Markov E=    -394.0292129     t=   551458.0
Qu     134066 E=     -391.0856052679 steps=  937 RMS= 0.80661E-03 Markov E=    -393.6105260     t=   551462.0
Qu     134067 E=     -390.0664133311 steps=  805 RMS= 0.99781E-03 Markov E=    -393.6105260     t=   551465.4
Qu     134068 E=     -374.0045408632 steps=  759 RMS= 0.84278E-03 Markov E=    -393.6105260     t=   551468.4
Qu     134069 E=     2791.1717232485 steps=  746 RMS= 0.91356E-03 Markov E=    -393.6105260     t=   551471.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134070  did not converge
Qu     134070 E=     -374.1199538375 steps=  996 RMS= 0.25458E-01 Markov E=    -393.6105260     t=   551475.7
Qu     134071 E=     -393.6105676661 steps=  506 RMS= 0.90567E-03 Markov E=    -393.6105260     t=   551477.4
Qu     134072 E=     -388.7959997603 steps=  851 RMS= 0.85410E-03 Markov E=    -393.6105677     t=   551481.1
Qu     134073 E=     -393.6100758954 steps=  762 RMS= 0.70785E-03 Markov E=    -393.6105677     t=   551484.3
Qu     134074 E=     -386.2594170286 steps=  706 RMS= 0.70741E-03 Markov E=    -393.6100759     t=   551487.2
Qu     134075 E=     -390.3182815546 steps= 1538 RMS= 0.92860E-03 Markov E=    -393.6100759     t=   551494.2
Qu     134076 E=     -391.5714090363 steps=  783 RMS= 0.88366E-03 Markov E=    -393.6100759     t=   551497.5
Qu     134077 E=     -389.5755624425 steps=  797 RMS= 0.82831E-03 Markov E=    -393.6100759     t=   551500.9
Qu     134078 E=     -393.6105489303 steps=  656 RMS= 0.81626E-03 Markov E=    -393.6100759     t=   551503.5
Qu     134079 E=     -370.6146896695 steps=  751 RMS= 0.76776E-03 Markov E=    -393.6105489     t=   551506.6
Qu     134080 E=     -388.4574175706 steps= 1048 RMS= 0.71124E-03 Markov E=    -393.6105489     t=   551511.2
Qu     134081 E=     -391.4427752557 steps=  874 RMS= 0.88158E-03 Markov E=    -393.6105489     t=   551515.0
Qu     134082 E=     -391.4427685529 steps=  533 RMS= 0.92898E-03 Markov E=    -391.4427753     t=   551516.9
Qu     134083 E=     -367.2216513324 steps=  959 RMS= 0.47315E-03 Markov E=    -391.4427686     t=   551521.0
Qu     134084 E=     -391.4982890109 steps=  901 RMS= 0.76422E-03 Markov E=    -391.4427686     t=   551525.0
Qu     134085 E=     -385.2280023724 steps=  726 RMS= 0.73734E-03 Markov E=    -391.4982890     t=   551527.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134086  did not converge
Qu     134086 E=     -391.2611603836 steps=  995 RMS= 0.19740E-01 Markov E=    -391.4982890     t=   551532.3
Qu     134087 E=     -385.5763309250 steps=  675 RMS= 0.76620E-03 Markov E=    -391.2611604     t=   551534.8
Qu     134088 E=     -387.1283304429 steps=  656 RMS= 0.80509E-03 Markov E=    -391.2611604     t=   551537.3
Qu     134089 E=     -390.7729137475 steps=  677 RMS= 0.87749E-03 Markov E=    -391.2611604     t=   551540.0
Qu     134090 E=     -390.7002747993 steps=  783 RMS= 0.95293E-03 Markov E=    -391.2611604     t=   551543.1
Qu     134091 E=     -391.4983496506 steps=  808 RMS= 0.66013E-03 Markov E=    -391.2611604     t=   551546.5
Qu     134092 E=     -389.2298851488 steps=  885 RMS= 0.91688E-03 Markov E=    -391.4983497     t=   551550.4
Qu     134093 E=     -375.5226587454 steps=  738 RMS= 0.94299E-03 Markov E=    -391.4983497     t=   551553.4
Qu     134094 E=     -391.3775854076 steps=  722 RMS= 0.97758E-03 Markov E=    -391.4983497     t=   551556.3
Qu     134095 E=     -382.5591486769 steps=  905 RMS= 0.61650E-03 Markov E=    -391.3775854     t=   551560.2
Qu     134096 E=     -387.7249733790 steps=  716 RMS= 0.98324E-03 Markov E=    -391.3775854     t=   551563.2
Qu     134097 E=     -391.0824624156 steps= 1119 RMS= 0.59984E-03 Markov E=    -391.3775854     t=   551568.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134098  did not converge
Qu     134098 E=     -382.3085322311 steps=  979 RMS= 0.17642     Markov E=    -391.0824624     t=   551572.6
Qu     134099 E=     -384.5419656867 steps=  610 RMS= 0.96544E-03 Markov E=    -391.0824624     t=   551574.9
Qu     134100 E=     -386.8316520080 steps=  848 RMS= 0.81198E-03 Markov E=    -391.0824624     t=   551578.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     134101 E=     -391.0824079884 steps=  445 RMS= 0.96613E-03 Markov E=    -391.0824624     t=   551580.0
WARNING - Quench  134102  did not converge
Qu     134102 E=  1027292.3589560530 steps=10000 RMS=  3.1215     Markov E=    -391.0824080     t=   551635.8
Qu     134103 E=     -392.1972542544 steps=  551 RMS= 0.90031E-03 Markov E=    -391.0824080     t=   551637.8
Qu     134104 E=     -385.6687969895 steps=  653 RMS= 0.88096E-03 Markov E=    -392.1972543     t=   551640.4
Qu     134105 E=     -385.8973178985 steps=  963 RMS= 0.93301E-03 Markov E=    -392.1972543     t=   551644.5
Qu     134106 E=     -382.5615853986 steps=  806 RMS= 0.86057E-03 Markov E=    -392.1972543     t=   551647.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134107  did not converge
Qu     134107 E=     1564.3942591047 steps=  993 RMS= 0.19022E-01 Markov E=    -392.1972543     t=   551652.4
Qu     134108 E=     -385.0235624371 steps=  670 RMS= 0.97020E-03 Markov E=    -392.1972543     t=   551655.0
Qu     134109 E=     -377.1312786478 steps=  719 RMS= 0.60867E-03 Markov E=    -392.1972543     t=   551657.9
Qu     134110 E=     -392.0517640705 steps=  503 RMS= 0.69654E-03 Markov E=    -392.1972543     t=   551659.6
Qu     134111 E=     -375.7643287162 steps=  683 RMS= 0.86570E-03 Markov E=    -392.1972543     t=   551662.3
Qu     134112 E=     -393.1004212225 steps=  520 RMS= 0.99724E-03 Markov E=    -392.1972543     t=   551664.2
Qu     134113 E=     2113.9174685472 steps=  826 RMS= 0.96037E-03 Markov E=    -393.1004212     t=   551667.7
Qu     134114 E=     -379.1398809915 steps=  518 RMS= 0.97372E-03 Markov E=    -393.1004212     t=   551669.5
Qu     134115 E=     -374.4453257510 steps=  937 RMS= 0.97341E-03 Markov E=    -393.1004212     t=   551673.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134116  did not converge
Qu     134116 E=   561701.3688414722 steps= 5946 RMS= 0.14192E-01 Markov E=    -393.1004212     t=   551706.5
Qu     134117 E=     -385.3435880709 steps=  830 RMS= 0.42473E-03 Markov E=    -393.1004212     t=   551710.0
Qu     134118 E=     -370.2350140176 steps=  545 RMS= 0.94230E-03 Markov E=    -393.1004212     t=   551712.0
Qu     134119 E=     -387.3545248340 steps=  674 RMS= 0.93519E-03 Markov E=    -393.1004212     t=   551714.5
Qu     134120 E=     -393.9274008213 steps=  628 RMS= 0.94597E-03 Markov E=    -393.1004212     t=   551716.9
Qu     134121 E=     -381.8063692571 steps=  713 RMS= 0.81753E-03 Markov E=    -393.9274008     t=   551719.8
Qu     134122 E=     -380.8667762747 steps=  850 RMS= 0.74023E-03 Markov E=    -393.9274008     t=   551723.3
Qu     134123 E=     -392.8276521664 steps=  610 RMS= 0.78118E-03 Markov E=    -393.9274008     t=   551725.6
Qu     134124 E=     -383.0037365300 steps= 1038 RMS= 0.75725E-03 Markov E=    -392.8276522     t=   551730.2
Qu     134125 E=     -389.7432564216 steps=  729 RMS= 0.72929E-03 Markov E=    -392.8276522     t=   551733.1
Qu     134126 E=     -390.8297267109 steps=  968 RMS= 0.66589E-03 Markov E=    -392.8276522     t=   551737.3
Qu     134127 E=     3276.8616897559 steps=  724 RMS= 0.77602E-03 Markov E=    -392.8276522     t=   551740.3
Qu     134128 E=     -380.7619058563 steps=  765 RMS= 0.85168E-03 Markov E=    -392.8276522     t=   551743.3
Qu     134129 E=     -378.7439469998 steps=  678 RMS= 0.75458E-03 Markov E=    -392.8276522     t=   551746.0
Qu     134130 E=     -392.8276412327 steps=  477 RMS= 0.97504E-03 Markov E=    -392.8276522     t=   551747.6
WARNING - Quench  134131  did not converge
Qu     134131 E=  1063071.0913921140 steps=10000 RMS= 0.64552     Markov E=    -392.8276412     t=   551803.4
Qu     134132 E=     -389.7434183413 steps=  669 RMS= 0.68601E-03 Markov E=    -392.8276412     t=   551806.0
Qu     134133 E=     -383.4269335947 steps=  507 RMS= 0.87457E-03 Markov E=    -392.8276412     t=   551807.8
Qu     134134 E=     -383.2133856048 steps=  831 RMS= 0.94087E-03 Markov E=    -392.8276412     t=   551811.4
Qu     134135 E=     -381.8708067211 steps=  703 RMS= 0.78971E-03 Markov E=    -392.8276412     t=   551814.2
Qu     134136 E=     -394.7945520619 steps=  584 RMS= 0.99801E-03 Markov E=    -392.8276412     t=   551816.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134137  did not converge
Qu     134137 E=   418597.5622997082 steps= 6329 RMS= 0.34022E-02 Markov E=    -394.7945521     t=   551851.2
Qu     134138 E=     -384.0529889268 steps=  571 RMS= 0.98676E-03 Markov E=    -394.7945521     t=   551853.4
Qu     134139 E=     -392.5820869132 steps=  715 RMS= 0.94853E-03 Markov E=    -394.7945521     t=   551856.3
Qu     134140 E=     -392.6366003221 steps=  602 RMS= 0.95710E-03 Markov E=    -392.5820869     t=   551858.6
Qu     134141 E=     -390.8253162790 steps=  884 RMS= 0.82403E-03 Markov E=    -392.6366003     t=   551862.4
Qu     134142 E=     -385.0783758288 steps=  975 RMS= 0.96326E-03 Markov E=    -390.8253163     t=   551866.6
Qu     134143 E=     -386.9553959210 steps= 1043 RMS= 0.57946E-03 Markov E=    -390.8253163     t=   551871.1
Qu     134144 E=     -382.3765451119 steps=  879 RMS= 0.80678E-03 Markov E=    -390.8253163     t=   551874.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134145  did not converge
Qu     134145 E=     2991.1139009203 steps=  996 RMS= 0.85435E-02 Markov E=    -390.8253163     t=   551879.4
Qu     134146 E=     -388.1967358825 steps=  648 RMS= 0.81835E-03 Markov E=    -390.8253163     t=   551881.9
Qu     134147 E=     -389.4227071230 steps=  582 RMS= 0.80222E-03 Markov E=    -390.8253163     t=   551884.2
Qu     134148 E=     -382.7117499312 steps=  763 RMS= 0.93704E-03 Markov E=    -390.8253163     t=   551887.3
WARNING - Quench  134149  did not converge
Qu     134149 E=  1437148.4901116170 steps=10000 RMS=  3.0213     Markov E=    -390.8253163     t=   551940.4
Qu     134150 E=     -390.7550064480 steps=  628 RMS= 0.74031E-03 Markov E=    -390.8253163     t=   551942.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     134151 E=     -390.0659548295 steps=  938 RMS= 0.89794E-03 Markov E=    -390.7550064     t=   551946.8
Qu     134152 E=     -385.9440813170 steps=  606 RMS= 0.81407E-03 Markov E=    -390.7550064     t=   551949.0
Qu     134153 E=     -388.7415383562 steps=  702 RMS= 0.90329E-03 Markov E=    -390.7550064     t=   551951.8
WARNING - Quench  134154  did not converge
Qu     134154 E=  1007866.2142509120 steps=10000 RMS=  1.9870     Markov E=    -390.7550064     t=   552005.5
Qu     134155 E=     -394.1249035800 steps=  776 RMS= 0.92467E-03 Markov E=    -390.7550064     t=   552008.8
Qu     134156 E=     -385.8976021031 steps=  864 RMS= 0.71056E-03 Markov E=    -394.1249036     t=   552012.6
Qu     134157 E=     -384.8190322931 steps=  798 RMS= 0.94999E-03 Markov E=    -394.1249036     t=   552016.0
Qu     134158 E=     -390.5750905142 steps=  585 RMS= 0.85054E-03 Markov E=    -394.1249036     t=   552018.3
Qu     134159 E=     -379.6323214087 steps=  787 RMS= 0.85026E-03 Markov E=    -394.1249036     t=   552021.4
Qu     134160 E=     -392.2009256181 steps=  974 RMS= 0.62958E-03 Markov E=    -394.1249036     t=   552025.5
Qu     134161 E=     -392.6684438461 steps=  736 RMS= 0.53054E-03 Markov E=    -394.1249036     t=   552028.5
Qu     134162 E=     -394.2738791719 steps=  634 RMS= 0.90632E-03 Markov E=    -392.6684438     t=   552030.9
Qu     134163 E=     -378.1790157134 steps=  494 RMS= 0.89157E-03 Markov E=    -394.2738792     t=   552032.6
Qu     134164 E=     -394.2811748530 steps=  785 RMS= 0.99656E-03 Markov E=    -394.2738792     t=   552035.9
Qu     134165 E=     -393.8828901009 steps=  872 RMS= 0.71020E-03 Markov E=    -394.2811749     t=   552039.6
Qu     134166 E=     -386.7429339317 steps=  817 RMS= 0.95276E-03 Markov E=    -393.8828901     t=   552043.1
Qu     134167 E=     -388.1858493582 steps=  493 RMS= 0.81395E-03 Markov E=    -393.8828901     t=   552044.7
Qu     134168 E=     -391.1953066526 steps=  603 RMS= 0.83842E-03 Markov E=    -393.8828901     t=   552047.1
Qu     134169 E=     2978.6860587482 steps=  751 RMS= 0.99943E-03 Markov E=    -393.8828901     t=   552050.2
Qu     134170 E=     -394.9674304001 steps=  618 RMS= 0.89744E-03 Markov E=    -393.8828901     t=   552052.5
Qu     134171 E=     -369.9219286075 steps=  908 RMS= 0.87129E-03 Markov E=    -394.9674304     t=   552056.4
Qu     134172 E=     -394.9674514240 steps=  437 RMS= 0.89350E-03 Markov E=    -394.9674304     t=   552057.8
Qu     134173 E=     1592.5394142056 steps=  936 RMS= 0.54207E-03 Markov E=    -394.9674514     t=   552061.9
Qu     134174 E=     -392.7237100638 steps=  601 RMS= 0.95514E-03 Markov E=    -394.9674514     t=   552064.3
Qu     134175 E=     -395.6630091664 steps=  884 RMS= 0.81152E-03 Markov E=    -394.9674514     t=   552068.0
Qu     134176 E=     -394.9674757455 steps= 1300 RMS= 0.70215E-03 Markov E=    -395.6630092     t=   552073.9
Qu     134177 E=     -386.5850045046 steps=  828 RMS= 0.74304E-03 Markov E=    -394.9674757     t=   552077.3
Qu     134178 E=     -394.9884830260 steps=  764 RMS= 0.97380E-03 Markov E=    -394.9674757     t=   552080.5
Qu     134179 E=     -392.7915784697 steps=  878 RMS= 0.98542E-03 Markov E=    -394.9884830     t=   552084.1
Qu     134180 E=     -388.7689694514 steps=  684 RMS= 0.65690E-03 Markov E=    -392.7915785     t=   552086.8
Qu     134181 E=     -395.6710103785 steps=  642 RMS= 0.88033E-03 Markov E=    -392.7915785     t=   552089.4
Qu     134182 E=     -394.2063172934 steps= 1114 RMS= 0.78479E-03 Markov E=    -395.6710104     t=   552094.3
Qu     134183 E=     -386.3410713983 steps=  726 RMS= 0.75316E-03 Markov E=    -395.6710104     t=   552097.1
Qu     134184 E=     -386.4748395016 steps=  452 RMS= 0.97203E-03 Markov E=    -395.6710104     t=   552098.6
WARNING - Quench  134185  did not converge
Qu     134185 E=   612791.1767889097 steps=10000 RMS=  1.4143     Markov E=    -395.6710104     t=   552154.0
Qu     134186 E=     -391.6561130755 steps=  720 RMS= 0.90487E-03 Markov E=    -395.6710104     t=   552156.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134187  did not converge
Qu     134187 E=     -381.0514613226 steps=  992 RMS=  31853.     Markov E=    -395.6710104     t=   552161.1
Qu     134188 E=     -386.3074530036 steps=  670 RMS= 0.70337E-03 Markov E=    -395.6710104     t=   552163.7
Qu     134189 E=     -395.4724833461 steps=  537 RMS= 0.88208E-03 Markov E=    -395.6710104     t=   552165.6
Qu     134190 E=     -389.6241831108 steps=  571 RMS= 0.89196E-03 Markov E=    -395.4724833     t=   552167.8
Qu     134191 E=     -392.5931581066 steps=  590 RMS= 0.98201E-03 Markov E=    -395.4724833     t=   552170.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134192  did not converge
Qu     134192 E=   602820.5398207919 steps= 6053 RMS= 0.61661E-02 Markov E=    -395.4724833     t=   552204.2
TRP   4 in SEG  1 has failed the amide bond check with angle56.306 IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     134193 E=     2091.9628663586 steps=  764 RMS= 0.80581E-03 Markov E=    -395.4724833     t=   552207.4
Qu     134194 E=     -395.4725079005 steps=  820 RMS= 0.95015E-03 Markov E=    -395.4724833     t=   552210.9
Qu     134195 E=     -395.5206337881 steps=  680 RMS= 0.84529E-03 Markov E=    -395.4725079     t=   552213.7
Qu     134196 E=     -390.5663892717 steps=  498 RMS= 0.96105E-03 Markov E=    -395.5206338     t=   552215.4
Qu     134197 E=     -379.4115658721 steps=  566 RMS= 0.67480E-03 Markov E=    -395.5206338     t=   552217.5
Qu     134198 E=     -391.3105683789 steps=  491 RMS= 0.92399E-03 Markov E=    -395.5206338     t=   552219.2
Qu     134199 E=     -389.5406402316 steps=  648 RMS= 0.80740E-03 Markov E=    -395.5206338     t=   552221.6
Qu     134200 E=     -395.4750525681 steps=  839 RMS= 0.64941E-03 Markov E=    -395.5206338     t=   552225.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     134201 E=     -392.0889103203 steps=  886 RMS= 0.67438E-03 Markov E=    -395.4750526     t=   552229.0
Qu     134202 E=     -385.2611115214 steps= 1234 RMS= 0.99840E-03 Markov E=    -395.4750526     t=   552234.5
Qu     134203 E=     -395.4724569428 steps=  657 RMS= 0.89278E-03 Markov E=    -395.4750526     t=   552237.0
Qu     134204 E=     -386.7123785452 steps= 1151 RMS= 0.98987E-03 Markov E=    -395.4724569     t=   552242.2
Qu     134205 E=     -384.6663022782 steps= 1069 RMS= 0.71186E-03 Markov E=    -395.4724569     t=   552247.1
Qu     134206 E=     -395.4725104034 steps=  785 RMS= 0.72803E-03 Markov E=    -395.4724569     t=   552250.4
Qu     134207 E=     -394.6846423725 steps=  742 RMS= 0.98840E-03 Markov E=    -395.4725104     t=   552253.5
Qu     134208 E=     -387.4310016115 steps=  877 RMS= 0.59336E-03 Markov E=    -395.4725104     t=   552257.3
Qu     134209 E=     -395.4720428519 steps=  585 RMS= 0.84739E-03 Markov E=    -395.4725104     t=   552259.5
Qu     134210 E=     -390.5831263600 steps=  810 RMS= 0.95356E-03 Markov E=    -395.4720429     t=   552262.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134211  did not converge
Qu     134211 E=     -389.7230269313 steps=  986 RMS= 0.71062E-02 Markov E=    -395.4720429     t=   552267.3
Qu     134212 E=     -396.9517152112 steps=  495 RMS= 0.97219E-03 Markov E=    -395.4720429     t=   552269.0
Qu     134213 E=     -391.7364757317 steps=  884 RMS= 0.72138E-03 Markov E=    -396.9517152     t=   552272.7
Qu     134214 E=     -381.1476579662 steps= 1124 RMS= 0.84921E-03 Markov E=    -396.9517152     t=   552277.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134215  did not converge
Qu     134215 E=     -387.6458175718 steps=  986 RMS= 0.11447E-02 Markov E=    -396.9517152     t=   552282.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134216  did not converge
Qu     134216 E=     -376.6057007585 steps=  982 RMS=  2.4553     Markov E=    -396.9517152     t=   552286.6
Qu     134217 E=     -389.8036971486 steps=  815 RMS= 0.69250E-03 Markov E=    -396.9517152     t=   552289.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134218  did not converge
Qu     134218 E=     -392.7841386725 steps=  989 RMS=  2994.9     Markov E=    -396.9517152     t=   552294.2
Qu     134219 E=     2986.7074403821 steps=  944 RMS= 0.92831E-03 Markov E=    -396.9517152     t=   552298.3
Qu     134220 E=     -396.9517194293 steps=  802 RMS= 0.77663E-03 Markov E=    -396.9517152     t=   552301.7
Qu     134221 E=     -396.9516717141 steps=  410 RMS= 0.96447E-03 Markov E=    -396.9517194     t=   552303.0
Qu     134222 E=     -387.3065416061 steps=  739 RMS= 0.85495E-03 Markov E=    -396.9516717     t=   552306.1
Qu     134223 E=     -386.8877882143 steps=  832 RMS= 0.75202E-03 Markov E=    -396.9516717     t=   552309.7
Qu     134224 E=     2988.1406717164 steps= 1480 RMS= 0.89805E-03 Markov E=    -396.9516717     t=   552316.8
Qu     134225 E=     -396.9517185852 steps=  492 RMS= 0.99448E-03 Markov E=    -396.9516717     t=   552318.5
Qu     134226 E=     -396.9516948240 steps=  828 RMS= 0.84983E-03 Markov E=    -396.9517186     t=   552322.1
Qu     134227 E=     -396.9518101831 steps=  637 RMS= 0.95888E-03 Markov E=    -396.9516948     t=   552324.6
Qu     134228 E=     -392.0323776732 steps=  683 RMS= 0.81792E-03 Markov E=    -396.9518102     t=   552327.3
Qu     134229 E=     -388.9615254369 steps=  548 RMS= 0.98487E-03 Markov E=    -396.9518102     t=   552329.2
Qu     134230 E=     -390.8170941670 steps=  758 RMS= 0.85663E-03 Markov E=    -396.9518102     t=   552332.4
Qu     134231 E=     -396.9517208057 steps=  553 RMS= 0.91578E-03 Markov E=    -396.9518102     t=   552334.4
Qu     134232 E=     -390.6656360775 steps=  957 RMS= 0.73293E-03 Markov E=    -396.9517208     t=   552338.4
Qu     134233 E=     -391.3754496613 steps=  618 RMS= 0.94364E-03 Markov E=    -396.9517208     t=   552340.7
Qu     134234 E=     -396.9516906924 steps=  351 RMS= 0.99576E-03 Markov E=    -396.9517208     t=   552341.7
Qu     134235 E=     -394.1525870022 steps=  924 RMS= 0.74990E-03 Markov E=    -396.9516907     t=   552345.8
Qu     134236 E=     -384.8183856069 steps=  617 RMS= 0.77300E-03 Markov E=    -396.9516907     t=   552348.0
Qu     134237 E=     3290.9480279187 steps= 1097 RMS= 0.91665E-03 Markov E=    -396.9516907     t=   552353.0
Qu     134238 E=     -397.3763619892 steps=  840 RMS= 0.82720E-03 Markov E=    -396.9516907     t=   552356.5
Qu     134239 E=     -392.7192343508 steps=  944 RMS= 0.91571E-03 Markov E=    -397.3763620     t=   552360.7
Qu     134240 E=     -396.1210757025 steps=  504 RMS= 0.84779E-03 Markov E=    -397.3763620     t=   552362.5
Qu     134241 E=     -392.8448783426 steps=  927 RMS= 0.67722E-03 Markov E=    -397.3763620     t=   552366.4
Qu     134242 E=     -391.8400596949 steps=  544 RMS= 0.97630E-03 Markov E=    -397.3763620     t=   552368.4
Qu     134243 E=     -376.4465021225 steps=  549 RMS= 0.79831E-03 Markov E=    -397.3763620     t=   552370.4
Qu     134244 E=     -393.8383469012 steps=  852 RMS= 0.69105E-03 Markov E=    -397.3763620     t=   552374.1
Qu     134245 E=     -389.5257065590 steps=  661 RMS= 0.86322E-03 Markov E=    -397.3763620     t=   552376.6
Qu     134246 E=     -396.9517175485 steps=  614 RMS= 0.56338E-03 Markov E=    -397.3763620     t=   552379.0
Qu     134247 E=   556463.3048560107 steps= 9025 RMS= 0.82026E-03 Markov E=    -396.9517175     t=   552428.4
Qu     134248 E=     -383.9060596850 steps=  575 RMS= 0.95258E-03 Markov E=    -396.9517175     t=   552430.5
Qu     134249 E=     -394.1193129540 steps=  537 RMS= 0.88312E-03 Markov E=    -396.9517175     t=   552432.4
Qu     134250 E=     -388.6954483188 steps=  760 RMS= 0.97783E-03 Markov E=    -396.9517175     t=   552435.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     134251 E=     -396.9516734582 steps=  360 RMS= 0.91068E-03 Markov E=    -396.9517175     t=   552436.6
Qu     134252 E=     -396.9517247784 steps=  446 RMS= 0.83744E-03 Markov E=    -396.9516735     t=   552438.1
Qu     134253 E=     -396.5882741158 steps=  428 RMS= 0.78514E-03 Markov E=    -396.9517248     t=   552439.4
Qu     134254 E=     -396.9951156780 steps=  680 RMS= 0.74472E-03 Markov E=    -396.5882741     t=   552442.2
Qu     134255 E=     -396.9517186228 steps=  394 RMS= 0.88109E-03 Markov E=    -396.9951157     t=   552443.4
Qu     134256 E=     -396.9407205172 steps=  679 RMS= 0.78509E-03 Markov E=    -396.9517186     t=   552446.1
Qu     134257 E=     -389.3847767422 steps=  498 RMS= 0.84257E-03 Markov E=    -396.9407205     t=   552447.8
Qu     134258 E=     -396.9517217575 steps=  460 RMS= 0.86622E-03 Markov E=    -396.9407205     t=   552449.4
Qu     134259 E=     -393.2700836789 steps=  555 RMS= 0.89313E-03 Markov E=    -396.9517218     t=   552451.4
Qu     134260 E=     -387.3222151681 steps=  788 RMS= 0.92739E-03 Markov E=    -396.9517218     t=   552454.8
Qu     134261 E=     -393.3504848367 steps=  755 RMS= 0.92698E-03 Markov E=    -396.9517218     t=   552457.9
Qu     134262 E=     -390.2585570633 steps=  765 RMS= 0.62405E-03 Markov E=    -396.9517218     t=   552461.0
Qu     134263 E=     2998.3429302668 steps=  768 RMS= 0.97954E-03 Markov E=    -396.9517218     t=   552464.2
Qu     134264 E=     -396.9517089368 steps=  465 RMS= 0.79082E-03 Markov E=    -396.9517218     t=   552465.7
Qu     134265 E=     -382.4009052707 steps=  709 RMS= 0.85135E-03 Markov E=    -396.9517089     t=   552468.4
Qu     134266 E=     -393.5727041700 steps=  924 RMS= 0.83316E-03 Markov E=    -396.9517089     t=   552472.4
Qu     134267 E=     3320.4800340124 steps= 1015 RMS= 0.53091E-03 Markov E=    -396.9517089     t=   552476.9
Qu     134268 E=     -396.7848015859 steps=  854 RMS= 0.93811E-03 Markov E=    -396.9517089     t=   552480.5
Qu     134269 E=     -391.8720076588 steps=  645 RMS= 0.97885E-03 Markov E=    -396.7848016     t=   552483.0
Qu     134270 E=     -393.4647001976 steps=  601 RMS= 0.85650E-03 Markov E=    -396.7848016     t=   552485.3
Qu     134271 E=     -397.8926147117 steps=  982 RMS= 0.83100E-03 Markov E=    -396.7848016     t=   552489.4
Qu     134272 E=     -396.9517223007 steps=  456 RMS= 0.98152E-03 Markov E=    -397.8926147     t=   552490.9
Qu     134273 E=     -393.7198329664 steps=  665 RMS= 0.93524E-03 Markov E=    -397.8926147     t=   552493.6
Qu     134274 E=     -397.8733896861 steps=  797 RMS= 0.81914E-03 Markov E=    -397.8926147     t=   552496.9
Qu     134275 E=     -395.5227998224 steps=  819 RMS= 0.61721E-03 Markov E=    -397.8733897     t=   552500.4
Qu     134276 E=     -387.5913940367 steps=  488 RMS= 0.89668E-03 Markov E=    -397.8733897     t=   552502.0
Qu     134277 E=     -389.0229991284 steps=  590 RMS= 0.60548E-03 Markov E=    -397.8733897     t=   552504.2
Qu     134278 E=     -397.8733649231 steps=  656 RMS= 0.92533E-03 Markov E=    -397.8733897     t=   552506.8
Qu     134279 E=     -398.3894134410 steps=  807 RMS= 0.76672E-03 Markov E=    -397.8733649     t=   552510.1
Qu     134280 E=     -391.2183244475 steps=  687 RMS= 0.87438E-03 Markov E=    -398.3894134     t=   552512.8
Qu     134281 E=     -396.9371734836 steps=  822 RMS= 0.78252E-03 Markov E=    -398.3894134     t=   552516.2
Qu     134282 E=     -393.1605868516 steps=  534 RMS= 0.94262E-03 Markov E=    -396.9371735     t=   552518.1
Qu     134283 E=     -391.6063408528 steps=  726 RMS= 0.91131E-03 Markov E=    -396.9371735     t=   552521.0
Qu     134284 E=     -382.7201331186 steps=  797 RMS= 0.97469E-03 Markov E=    -396.9371735     t=   552524.4
Qu     134285 E=     -396.9659775848 steps=  373 RMS= 0.81226E-03 Markov E=    -396.9371735     t=   552525.5
Qu     134286 E=     -385.0895647741 steps=  573 RMS= 0.94220E-03 Markov E=    -396.9659776     t=   552527.6
Qu     134287 E=     -396.5998992571 steps=  450 RMS= 0.66222E-03 Markov E=    -396.9659776     t=   552529.1
Qu     134288 E=     -396.9660237629 steps= 1235 RMS= 0.45310E-03 Markov E=    -396.5998993     t=   552534.6
Qu     134289 E=     -396.4778184272 steps=  721 RMS= 0.97066E-03 Markov E=    -396.9660238     t=   552537.5
Qu     134290 E=     -396.7034686416 steps=  948 RMS= 0.60535E-03 Markov E=    -396.9660238     t=   552541.6
Qu     134291 E=     -392.8740039304 steps=  620 RMS= 0.94119E-03 Markov E=    -396.7034686     t=   552544.0
Qu     134292 E=     -390.7616601011 steps=  810 RMS= 0.92053E-03 Markov E=    -396.7034686     t=   552547.5
Qu     134293 E=     -396.9659982332 steps=  715 RMS= 0.62639E-03 Markov E=    -396.7034686     t=   552550.4
Qu     134294 E=     -396.9660164299 steps= 1125 RMS= 0.80278E-03 Markov E=    -396.9659982     t=   552555.5
Qu     134295 E=     -394.9645444560 steps=  471 RMS= 0.95399E-03 Markov E=    -396.9660164     t=   552557.1
Qu     134296 E=     -382.1474243756 steps=  832 RMS= 0.82642E-03 Markov E=    -396.9660164     t=   552560.7
Qu     134297 E=     -395.2286990701 steps=  720 RMS= 0.88348E-03 Markov E=    -396.9660164     t=   552563.7
Qu     134298 E=     -388.4632277482 steps=  738 RMS= 0.77818E-03 Markov E=    -396.9660164     t=   552566.7
WARNING - Quench  134299  did not converge
Qu     134299 E=  1065333.2142639920 steps=10000 RMS=  1.1429     Markov E=    -396.9660164     t=   552622.0
WARNING - Quench  134300  did not converge
Qu     134300 E=  1246243.8322169340 steps=10000 RMS=  1.9089     Markov E=    -396.9660164     t=   552676.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     134301 E=     -396.9660230222 steps= 1441 RMS= 0.74264E-03 Markov E=    -396.9660164     t=   552683.6
Qu     134302 E=     -387.0110781464 steps=  929 RMS= 0.97922E-03 Markov E=    -396.9660230     t=   552687.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134303  did not converge
Qu     134303 E=     5870.4870522053 steps=  993 RMS= 0.76098E-02 Markov E=    -396.9660230     t=   552692.1
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     134304 E=     -389.5791801283 steps=  872 RMS= 0.64980E-03 Markov E=    -396.9660230     t=   552695.9
Qu     134305 E=     -383.7095085369 steps=  800 RMS= 0.57106E-03 Markov E=    -396.9660230     t=   552699.0
Qu     134306 E=     -392.9830259530 steps=  680 RMS= 0.90892E-03 Markov E=    -396.9660230     t=   552701.8
Qu     134307 E=     -384.8332675002 steps=  897 RMS= 0.96590E-03 Markov E=    -396.9660230     t=   552705.6
Qu     134308 E=     -396.9659781450 steps=  421 RMS= 0.87567E-03 Markov E=    -396.9660230     t=   552707.0
Qu     134309 E=     -396.6522678991 steps=  812 RMS= 0.84896E-03 Markov E=    -396.9659781     t=   552710.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134310  did not converge
Qu     134310 E=   404320.0928705463 steps= 8180 RMS= 0.60365E-02 Markov E=    -396.9659781     t=   552755.0
Qu     134311 E=     -395.8671850534 steps=  807 RMS= 0.91046E-03 Markov E=    -396.9659781     t=   552758.5
Qu     134312 E=     -388.6021704780 steps=  947 RMS= 0.73779E-03 Markov E=    -396.9659781     t=   552762.5
Qu     134313 E=     -396.9659887747 steps=  408 RMS= 0.95223E-03 Markov E=    -396.9659781     t=   552763.8
WARNING - Quench  134314  did not converge
Qu     134314 E=  1973424.8896939130 steps=10000 RMS=  2.0440     Markov E=    -396.9659888     t=   552818.6
Qu     134315 E=     -389.1640392423 steps=  439 RMS= 0.72804E-03 Markov E=    -396.9659888     t=   552820.1
Qu     134316 E=     -396.9659870903 steps=  447 RMS= 0.74072E-03 Markov E=    -396.9659888     t=   552821.5
Qu     134317 E=     -389.7649321430 steps=  845 RMS= 0.92956E-03 Markov E=    -396.9659871     t=   552825.1
Qu     134318 E=   161438.6821436867 steps= 4998 RMS= 0.91245E-03 Markov E=    -396.9659871     t=   552851.6
Qu     134319 E=     -386.6107273967 steps= 1090 RMS= 0.60074E-03 Markov E=    -396.9659871     t=   552856.5
Qu     134320 E=     -394.2945249019 steps=  653 RMS= 0.59899E-03 Markov E=    -396.9659871     t=   552859.1
Qu     134321 E=     -394.8244648300 steps=  401 RMS= 0.90826E-03 Markov E=    -394.2945249     t=   552860.4
Qu     134322 E=     -394.4233413061 steps=  812 RMS= 0.95835E-03 Markov E=    -394.8244648     t=   552863.8
Qu     134323 E=     -390.7064334362 steps=  922 RMS= 0.79937E-03 Markov E=    -394.4233413     t=   552867.9
Qu     134324 E=     -394.0540242531 steps=  813 RMS= 0.95099E-03 Markov E=    -394.4233413     t=   552871.2
Qu     134325 E=     -392.9688938141 steps=  717 RMS= 0.73685E-03 Markov E=    -394.0540243     t=   552874.1
Qu     134326 E=     2099.5948560700 steps=  784 RMS= 0.75222E-03 Markov E=    -392.9688938     t=   552877.4
Qu     134327 E=     -384.2162752021 steps=  795 RMS= 0.77189E-03 Markov E=    -392.9688938     t=   552880.7
Qu     134328 E=     -392.9689718274 steps=  610 RMS= 0.94236E-03 Markov E=    -392.9688938     t=   552883.0
Qu     134329 E=     -386.2575205192 steps=  809 RMS= 0.86054E-03 Markov E=    -392.9689718     t=   552886.4
Qu     134330 E=     -392.9729281348 steps=  641 RMS= 0.68783E-03 Markov E=    -392.9689718     t=   552888.9
Qu     134331 E=     -394.0008542605 steps= 1186 RMS= 0.89306E-03 Markov E=    -392.9729281     t=   552894.4
Qu     134332 E=     -384.2306589027 steps=  690 RMS= 0.60425E-03 Markov E=    -394.0008543     t=   552897.0
Qu     134333 E=     -392.9908519455 steps=  743 RMS= 0.82724E-03 Markov E=    -394.0008543     t=   552900.0
Qu     134334 E=     -392.9690142432 steps=  643 RMS= 0.95763E-03 Markov E=    -392.9908519     t=   552902.5
Qu     134335 E=     -392.9710357064 steps=  761 RMS= 0.99127E-03 Markov E=    -392.9690142     t=   552905.6
Qu     134336 E=     -384.9379058581 steps=  840 RMS= 0.80363E-03 Markov E=    -392.9710357     t=   552909.1
Qu     134337 E=     -379.6800583245 steps=  831 RMS= 0.93645E-03 Markov E=    -392.9710357     t=   552912.4
WARNING - Quench  134338  did not converge
Qu     134338 E=   405323.1737426413 steps=10000 RMS= 0.81281E-01 Markov E=    -392.9710357     t=   552966.2
Qu     134339 E=     -390.4526043112 steps=  741 RMS= 0.76904E-03 Markov E=    -392.9710357     t=   552969.1
Qu     134340 E=     -389.9567896490 steps= 1086 RMS= 0.81876E-03 Markov E=    -390.4526043     t=   552973.9
Qu     134341 E=     -380.5672712111 steps=  791 RMS= 0.72498E-03 Markov E=    -389.9567896     t=   552976.9
Qu     134342 E=     -387.0361131611 steps=  816 RMS= 0.80590E-03 Markov E=    -389.9567896     t=   552980.2
Qu     134343 E=     -386.9287893339 steps=  854 RMS= 0.80915E-03 Markov E=    -387.0361132     t=   552983.8
Qu     134344 E=     -380.5294834691 steps= 1096 RMS= 0.99399E-03 Markov E=    -386.9287893     t=   552988.5
Qu     134345 E=     -386.7670825596 steps=  813 RMS= 0.76904E-03 Markov E=    -386.9287893     t=   552991.9
Qu     134346 E=     -386.7660907549 steps=  583 RMS= 0.79048E-03 Markov E=    -386.7670826     t=   552994.0
Qu     134347 E=     -380.3458882934 steps=  858 RMS= 0.90086E-03 Markov E=    -386.7660908     t=   552997.4
Qu     134348 E=     -379.8022858083 steps=  841 RMS= 0.44566E-03 Markov E=    -386.7660908     t=   553000.9
Qu     134349 E=     -378.7739386233 steps=  800 RMS= 0.77169E-03 Markov E=    -386.7660908     t=   553004.0
Qu     134350 E=     -385.4311619460 steps=  713 RMS= 0.71121E-03 Markov E=    -386.7660908     t=   553006.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134351  did not converge
Qu     134351 E=     -375.7928856599 steps=  995 RMS= 0.83722E-01 Markov E=    -385.4311619     t=   553011.0
Qu     134352 E=     -385.7622189397 steps= 1561 RMS= 0.88195E-03 Markov E=    -385.4311619     t=   553018.1
Qu     134353 E=     -385.7624134978 steps=  655 RMS= 0.98758E-03 Markov E=    -385.7622189     t=   553020.5
Qu     134354 E=     -385.7621960710 steps=  692 RMS= 0.84553E-03 Markov E=    -385.7624135     t=   553023.1
Qu     134355 E=     -386.2318763977 steps=  855 RMS= 0.98412E-03 Markov E=    -385.7621961     t=   553026.4
Qu     134356 E=     -387.3667991259 steps=  786 RMS= 0.90410E-03 Markov E=    -386.2318764     t=   553029.5
Qu     134357 E=     -383.6025737400 steps=  816 RMS= 0.84173E-03 Markov E=    -387.3667991     t=   553032.8
Qu     134358 E=     -374.9663994441 steps=  942 RMS= 0.48811E-03 Markov E=    -387.3667991     t=   553036.6
Qu     134359 E=     -393.0420224975 steps= 1196 RMS= 0.89102E-03 Markov E=    -387.3667991     t=   553042.0
Qu     134360 E=     -382.9607792393 steps=  745 RMS= 0.58253E-03 Markov E=    -393.0420225     t=   553044.9
Qu     134361 E=     -390.6322879991 steps=  714 RMS= 0.90695E-03 Markov E=    -393.0420225     t=   553047.8
Qu     134362 E=     -378.8964197369 steps=  834 RMS= 0.79208E-03 Markov E=    -393.0420225     t=   553051.2
Qu     134363 E=     -390.9334368011 steps=  516 RMS= 0.94219E-03 Markov E=    -393.0420225     t=   553052.9
Qu     134364 E=     -377.3530902277 steps=  824 RMS= 0.88187E-03 Markov E=    -393.0420225     t=   553056.3
Qu     134365 E=     -388.4814255961 steps=  982 RMS= 0.65777E-03 Markov E=    -393.0420225     t=   553060.6
Qu     134366 E=     -386.5046143493 steps=  773 RMS= 0.97360E-03 Markov E=    -393.0420225     t=   553063.8
Qu     134367 E=     -385.3696814991 steps=  735 RMS= 0.86854E-03 Markov E=    -393.0420225     t=   553066.8
Qu     134368 E=     -391.8456436410 steps=  878 RMS= 0.98054E-03 Markov E=    -393.0420225     t=   553070.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134369  did not converge
Qu     134369 E=   405175.4783643757 steps= 9574 RMS= 0.26185E-02 Markov E=    -393.0420225     t=   553121.9
Qu     134370 E=     -388.6709498976 steps=  715 RMS= 0.89564E-03 Markov E=    -393.0420225     t=   553124.8
Qu     134371 E=     -393.0420041955 steps=  432 RMS= 0.91214E-03 Markov E=    -393.0420225     t=   553126.1
Qu     134372 E=     -390.0243285560 steps=  944 RMS= 0.77054E-03 Markov E=    -393.0420042     t=   553130.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134373  did not converge
Qu     134373 E=     -388.0052540004 steps=  992 RMS= 0.89461E-02 Markov E=    -393.0420042     t=   553134.4
Qu     134374 E=     -389.0242610034 steps=  768 RMS= 0.81531E-03 Markov E=    -393.0420042     t=   553137.5
Qu     134375 E=     -392.6564752923 steps= 1114 RMS= 0.66909E-03 Markov E=    -393.0420042     t=   553142.3
WARNING - Quench  134376  did not converge
Qu     134376 E=  1014861.0042292370 steps=10000 RMS=  1.0694     Markov E=    -392.6564753     t=   553196.6
Qu     134377 E=     -392.6524201326 steps=  698 RMS= 0.98343E-03 Markov E=    -392.6564753     t=   553199.2
Qu     134378 E=     -392.6398152446 steps= 1313 RMS= 0.93703E-03 Markov E=    -392.6524201     t=   553205.4
Qu     134379 E=     -391.6475585982 steps=  864 RMS= 0.98922E-03 Markov E=    -392.6398152     t=   553209.0
Qu     134380 E=     -391.5272898164 steps=  955 RMS= 0.86860E-03 Markov E=    -391.6475586     t=   553213.1
Qu     134381 E=     -391.4724895487 steps=  687 RMS= 0.78189E-03 Markov E=    -391.5272898     t=   553215.7
Qu     134382 E=     -391.3817602492 steps=  776 RMS= 0.91713E-03 Markov E=    -391.4724895     t=   553218.8
Qu     134383 E=     -390.8975869453 steps=  795 RMS= 0.72865E-03 Markov E=    -391.3817602     t=   553222.0
Qu     134384 E=     -388.1940972040 steps=  727 RMS= 0.73737E-03 Markov E=    -390.8975869     t=   553224.8
Qu     134385 E=     -376.9353211000 steps= 1364 RMS= 0.93211E-03 Markov E=    -388.1940972     t=   553230.6
Qu     134386 E=     -388.9798855034 steps=  737 RMS= 0.71807E-03 Markov E=    -388.1940972     t=   553233.5
Qu     134387 E=     -388.9798200556 steps=  371 RMS= 0.98860E-03 Markov E=    -388.9798855     t=   553234.6
Qu     134388 E=     -388.8011498840 steps=  989 RMS= 0.99097E-03 Markov E=    -388.9798201     t=   553238.9
Qu     134389 E=     -386.3364070521 steps= 1218 RMS= 0.87026E-03 Markov E=    -388.8011499     t=   553244.6
Qu     134390 E=     1554.6256601641 steps=  828 RMS= 0.94003E-03 Markov E=    -388.8011499     t=   553248.2
Qu     134391 E=     -383.5300572524 steps=  850 RMS= 0.92087E-03 Markov E=    -388.8011499     t=   553251.7
Qu     134392 E=     -388.1051052922 steps=  853 RMS= 0.90518E-03 Markov E=    -388.8011499     t=   553255.3
Qu     134393 E=     -388.1271402386 steps=  849 RMS= 0.94014E-03 Markov E=    -388.1051053     t=   553258.8
Qu     134394 E=     -384.4429752120 steps=  675 RMS= 0.72977E-03 Markov E=    -388.1271402     t=   553261.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134395  did not converge
Qu     134395 E=     -386.8833767284 steps=  986 RMS= 0.14391E-01 Markov E=    -388.1271402     t=   553265.8
Qu     134396 E=     -379.2771839263 steps=  747 RMS= 0.70990E-03 Markov E=    -388.1271402     t=   553268.6
Qu     134397 E=     -391.1875194992 steps=  670 RMS= 0.86911E-03 Markov E=    -388.1271402     t=   553271.2
Qu     134398 E=     -390.1289248675 steps=  543 RMS= 0.95864E-03 Markov E=    -391.1875195     t=   553273.1
Qu     134399 E=     -385.6593951948 steps=  705 RMS= 0.91232E-03 Markov E=    -391.1875195     t=   553275.7
Qu     134400 E=     -392.1975835227 steps=  804 RMS= 0.74408E-03 Markov E=    -391.1875195     t=   553279.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     134401 E=     -384.3524020563 steps= 1370 RMS= 0.96248E-03 Markov E=    -392.1975835     t=   553285.5
Qu     134402 E=     -392.4431946734 steps=  593 RMS= 0.84238E-03 Markov E=    -392.1975835     t=   553287.7
Qu     134403 E=     -395.3525835899 steps= 1089 RMS= 0.70526E-03 Markov E=    -392.4431947     t=   553292.2
Qu     134404 E=     -396.1386941022 steps=  676 RMS= 0.70522E-03 Markov E=    -395.3525836     t=   553294.8
Qu     134405 E=     -395.6277142073 steps=  805 RMS= 0.79896E-03 Markov E=    -396.1386941     t=   553298.1
Qu     134406 E=   159495.5243175189 steps= 4488 RMS= 0.86586E-03 Markov E=    -395.6277142     t=   553321.8
Qu     134407 E=     -388.9609477086 steps=  817 RMS= 0.93933E-03 Markov E=    -395.6277142     t=   553325.2
Qu     134408 E=     -374.6449805082 steps=  950 RMS= 0.86350E-03 Markov E=    -395.6277142     t=   553329.0
Qu     134409 E=     -391.7061904961 steps=  625 RMS= 0.80746E-03 Markov E=    -395.6277142     t=   553331.3
Qu     134410 E=     -381.0464153496 steps=  697 RMS= 0.96233E-03 Markov E=    -395.6277142     t=   553334.0
Qu     134411 E=     -392.5840194723 steps=  807 RMS= 0.90324E-03 Markov E=    -395.6277142     t=   553337.2
Qu     134412 E=     -369.6485136536 steps=  894 RMS= 0.78653E-03 Markov E=    -395.6277142     t=   553340.7
Qu     134413 E=     -392.7365761065 steps=  691 RMS= 0.97758E-03 Markov E=    -395.6277142     t=   553343.4
Qu     134414 E=     -392.3331144472 steps= 1182 RMS= 0.88930E-03 Markov E=    -395.6277142     t=   553348.7
Qu     134415 E=     -395.3248381682 steps=  788 RMS= 0.86968E-03 Markov E=    -395.6277142     t=   553351.9
Qu     134416 E=     -392.5011088320 steps=  560 RMS= 0.63219E-03 Markov E=    -395.3248382     t=   553353.9
Qu     134417 E=     -383.6764930513 steps=  765 RMS= 0.91447E-03 Markov E=    -395.3248382     t=   553356.9
Qu     134418 E=     -389.8716088861 steps=  742 RMS= 0.51985E-03 Markov E=    -395.3248382     t=   553359.9
Qu     134419 E=     -397.2125397384 steps=  821 RMS= 0.78587E-03 Markov E=    -395.3248382     t=   553363.3
Qu     134420 E=     -395.2663789751 steps= 1271 RMS= 0.90028E-03 Markov E=    -397.2125397     t=   553369.1
WARNING - Quench  134421  did not converge
Qu     134421 E=   418398.5559367074 steps=10000 RMS= 0.37664     Markov E=    -397.2125397     t=   553425.6
Qu     134422 E=     -390.6934434296 steps=  762 RMS= 0.51560E-03 Markov E=    -397.2125397     t=   553428.6
Qu     134423 E=     -385.5240141714 steps=  440 RMS= 0.96697E-03 Markov E=    -397.2125397     t=   553430.0
Qu     134424 E=     -391.9372528087 steps=  810 RMS= 0.98962E-03 Markov E=    -397.2125397     t=   553433.5
Qu     134425 E=     -383.0708226703 steps= 1000 RMS= 0.97479E-03 Markov E=    -397.2125397     t=   553437.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134426  did not converge
Qu     134426 E=     -396.7164183250 steps=  997 RMS= 0.22821E+09 Markov E=    -397.2125397     t=   553442.2
Qu     134427 E=     -381.4581570760 steps=  742 RMS= 0.86444E-03 Markov E=    -397.2125397     t=   553445.2
Qu     134428 E=     -405.1507528811 steps=  769 RMS= 0.85551E-03 Markov E=    -397.2125397     t=   553448.5
Qu     134429 E=     -378.5120117284 steps=  672 RMS= 0.87908E-03 Markov E=    -405.1507529     t=   553451.1
Qu     134430 E=     -377.2590114586 steps=  804 RMS= 0.70411E-03 Markov E=    -405.1507529     t=   553454.4
Qu     134431 E=     -400.6998374002 steps=  488 RMS= 0.98076E-03 Markov E=    -405.1507529     t=   553456.1
Qu     134432 E=     -393.8951297992 steps=  976 RMS= 0.96350E-03 Markov E=    -405.1507529     t=   553460.2
Qu     134433 E=     -391.6814763995 steps= 1031 RMS= 0.93399E-03 Markov E=    -405.1507529     t=   553464.8
Qu     134434 E=     -404.9054440670 steps=  469 RMS= 0.97987E-03 Markov E=    -405.1507529     t=   553466.3
Qu     134435 E=     -401.4761029499 steps=  484 RMS= 0.95068E-03 Markov E=    -404.9054441     t=   553467.9
Qu     134436 E=     -382.2770065440 steps=  663 RMS= 0.88732E-03 Markov E=    -404.9054441     t=   553470.4
Qu     134437 E=     -389.0080807495 steps=  699 RMS= 0.69077E-03 Markov E=    -404.9054441     t=   553473.1
Qu     134438 E=     -389.9314496286 steps=  627 RMS= 0.98262E-03 Markov E=    -404.9054441     t=   553475.4
Qu     134439 E=     -390.4757486960 steps=  694 RMS= 0.91177E-03 Markov E=    -404.9054441     t=   553478.1
Qu     134440 E=     -388.8406587542 steps=  907 RMS= 0.89137E-03 Markov E=    -404.9054441     t=   553482.0
Qu     134441 E=     -396.3977713385 steps=  918 RMS= 0.70296E-03 Markov E=    -404.9054441     t=   553486.1
Qu     134442 E=     -394.4475191526 steps=  872 RMS= 0.70717E-03 Markov E=    -404.9054441     t=   553489.8
Qu     134443 E=     -402.8430575355 steps=  785 RMS= 0.87932E-03 Markov E=    -404.9054441     t=   553493.1
Qu     134444 E=     -383.7849094225 steps=  801 RMS= 0.97542E-03 Markov E=    -404.9054441     t=   553496.4
Qu     134445 E=     -398.3332939117 steps=  559 RMS= 0.92401E-03 Markov E=    -404.9054441     t=   553498.4
Qu     134446 E=     -392.7830923500 steps=  715 RMS= 0.76774E-03 Markov E=    -404.9054441     t=   553501.2
Qu     134447 E=     -394.6924016358 steps=  566 RMS= 0.88734E-03 Markov E=    -404.9054441     t=   553503.3
Qu     134448 E=     -376.4559673896 steps=  680 RMS= 0.99686E-03 Markov E=    -404.9054441     t=   553506.0
Qu     134449 E=     -395.8180690008 steps=  886 RMS= 0.97583E-03 Markov E=    -404.9054441     t=   553509.7
Qu     134450 E=     -397.2445883721 steps=  616 RMS= 0.96933E-03 Markov E=    -404.9054441     t=   553512.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     134451 E=     -402.8411963853 steps=  580 RMS= 0.97902E-03 Markov E=    -404.9054441     t=   553514.2
Qu     134452 E=     -387.0970388832 steps=  764 RMS= 0.95200E-03 Markov E=    -404.9054441     t=   553517.4
Qu     134453 E=     -399.5708732301 steps=  839 RMS= 0.75542E-03 Markov E=    -404.9054441     t=   553521.0
Qu     134454 E=     -401.4448150218 steps=  559 RMS= 0.95838E-03 Markov E=    -404.9054441     t=   553523.0
Qu     134455 E=     -381.4230534421 steps=  752 RMS= 0.80296E-03 Markov E=    -404.9054441     t=   553525.9
Qu     134456 E=     -384.9468258935 steps=  607 RMS= 0.98677E-03 Markov E=    -404.9054441     t=   553528.2
Qu     134457 E=     -400.3083777573 steps=  821 RMS= 0.95413E-03 Markov E=    -404.9054441     t=   553531.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134458  did not converge
Qu     134458 E=     -398.1548033117 steps=  987 RMS= 0.13418E-01 Markov E=    -404.9054441     t=   553536.0
Qu     134459 E=     -384.9696976065 steps=  491 RMS= 0.73745E-03 Markov E=    -404.9054441     t=   553537.6
Qu     134460 E=     -398.9788134440 steps=  487 RMS= 0.93348E-03 Markov E=    -404.9054441     t=   553539.2
Qu     134461 E=     -404.9054512179 steps=  564 RMS= 0.83256E-03 Markov E=    -404.9054441     t=   553541.3
Qu     134462 E=     -396.2334045705 steps=  852 RMS= 0.54962E-03 Markov E=    -404.9054512     t=   553544.9
Qu     134463 E=     -397.1668700570 steps=  733 RMS= 0.98538E-03 Markov E=    -404.9054512     t=   553547.8
Qu     134464 E=     -398.7017407507 steps=  478 RMS= 0.86050E-03 Markov E=    -404.9054512     t=   553549.4
Qu     134465 E=     -392.9293490409 steps=  859 RMS= 0.64490E-03 Markov E=    -404.9054512     t=   553553.0
Qu     134466 E=     -391.4597427016 steps=  779 RMS= 0.81350E-03 Markov E=    -404.9054512     t=   553556.3
Qu     134467 E=     -399.3358737946 steps=  531 RMS= 0.68529E-03 Markov E=    -404.9054512     t=   553558.1
Qu     134468 E=     -387.9077758296 steps=  702 RMS= 0.85573E-03 Markov E=    -404.9054512     t=   553561.0
Qu     134469 E=     -390.1549000778 steps=  826 RMS= 0.66156E-03 Markov E=    -404.9054512     t=   553564.3
Qu     134470 E=     -397.8148268018 steps=  535 RMS= 0.95433E-03 Markov E=    -404.9054512     t=   553566.3
Qu     134471 E=     -398.9500327285 steps=  587 RMS= 0.94712E-03 Markov E=    -404.9054512     t=   553568.5
Qu     134472 E=     -394.8306512094 steps=  866 RMS= 0.94902E-03 Markov E=    -404.9054512     t=   553572.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134473  did not converge
Qu     134473 E=     -389.4787417833 steps=  990 RMS= 0.52333     Markov E=    -404.9054512     t=   553576.6
Qu     134474 E=     -404.9054512536 steps=  424 RMS= 0.87885E-03 Markov E=    -404.9054512     t=   553577.9
Qu     134475 E=     -392.8914307518 steps=  486 RMS= 0.73912E-03 Markov E=    -404.9054513     t=   553579.5
Qu     134476 E=     -399.7696165791 steps=  872 RMS= 0.39290E-03 Markov E=    -404.9054513     t=   553583.2
Qu     134477 E=     2101.1315483038 steps=  790 RMS= 0.84215E-03 Markov E=    -404.9054513     t=   553586.5
Qu     134478 E=     -386.1130404194 steps= 1017 RMS= 0.76458E-03 Markov E=    -404.9054513     t=   553590.8
Qu     134479 E=     -392.4846247592 steps=  671 RMS= 0.65453E-03 Markov E=    -404.9054513     t=   553593.4
Qu     134480 E=     -398.9688002325 steps=  457 RMS= 0.62329E-03 Markov E=    -404.9054513     t=   553594.8
Qu     134481 E=     -389.8134192653 steps=  751 RMS= 0.86158E-03 Markov E=    -404.9054513     t=   553597.8
Qu     134482 E=     -388.0001781632 steps=  706 RMS= 0.84864E-03 Markov E=    -404.9054513     t=   553600.7
Qu     134483 E=     -397.5514891748 steps=  548 RMS= 0.90372E-03 Markov E=    -404.9054513     t=   553602.7
Qu     134484 E=     -390.9336483885 steps=  814 RMS= 0.83834E-03 Markov E=    -404.9054513     t=   553606.2
Qu     134485 E=     -387.2748695317 steps=  623 RMS= 0.75188E-03 Markov E=    -404.9054513     t=   553608.5
Qu     134486 E=     -384.5668953705 steps=  947 RMS= 0.68776E-03 Markov E=    -404.9054513     t=   553612.7
Qu     134487 E=     -382.4727401694 steps=  831 RMS= 0.72908E-03 Markov E=    -404.9054513     t=   553616.0
WARNING - Quench  134488  did not converge
Qu     134488 E=  1021174.9596426670 steps=10000 RMS= 0.92974     Markov E=    -404.9054513     t=   553673.4
Qu     134489 E=     -398.4010454643 steps=  455 RMS= 0.89090E-03 Markov E=    -404.9054513     t=   553674.9
Qu     134490 E=     -376.7677428170 steps=  753 RMS= 0.92610E-03 Markov E=    -404.9054513     t=   553677.9
Qu     134491 E=     -404.9054354145 steps=  527 RMS= 0.99975E-03 Markov E=    -404.9054513     t=   553679.8
Qu     134492 E=     -396.9480462403 steps=  811 RMS= 0.95104E-03 Markov E=    -404.9054354     t=   553683.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134493  did not converge
Qu     134493 E=     2933.7085087219 steps=  995 RMS= 0.27179E-01 Markov E=    -404.9054354     t=   553687.7
Qu     134494 E=     -392.1837264457 steps=  734 RMS= 0.99984E-03 Markov E=    -404.9054354     t=   553690.7
Qu     134495 E=     3001.8359530790 steps=  806 RMS= 0.90322E-03 Markov E=    -404.9054354     t=   553694.0
Qu     134496 E=     -392.0453466434 steps= 1007 RMS= 0.98935E-03 Markov E=    -404.9054354     t=   553698.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134497  did not converge
Qu     134497 E=     -385.0323762000 steps=  991 RMS= 0.20358     Markov E=    -404.9054354     t=   553702.6
Qu     134498 E=     -400.3142614631 steps=  522 RMS= 0.82099E-03 Markov E=    -404.9054354     t=   553704.4
WARNING - Quench  134499  did not converge
Qu     134499 E=   972860.8122931516 steps=10000 RMS= 0.83533     Markov E=    -404.9054354     t=   553760.4
Qu     134500 E=     -399.2477017785 steps=  735 RMS= 0.94816E-03 Markov E=    -404.9054354     t=   553763.4
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     134501 E=     -405.3133894536 steps=  337 RMS= 0.84451E-03 Markov E=    -404.9054354     t=   553764.4
WARNING - Quench  134502  did not converge
Qu     134502 E=  1731888.5624113600 steps=10000 RMS=  1.0402     Markov E=    -405.3133895     t=   553821.8
Qu     134503 E=     -393.2799482815 steps=  643 RMS= 0.91212E-03 Markov E=    -405.3133895     t=   553824.4
Qu     134504 E=     -392.8481527666 steps=  651 RMS= 0.94910E-03 Markov E=    -405.3133895     t=   553826.9
Qu     134505 E=     -401.3803414452 steps=  490 RMS= 0.95968E-03 Markov E=    -405.3133895     t=   553828.6
Qu     134506 E=     2112.7026828241 steps=  606 RMS= 0.93138E-03 Markov E=    -405.3133895     t=   553830.9
Qu     134507 E=     -398.1731116459 steps=  911 RMS= 0.69861E-03 Markov E=    -405.3133895     t=   553834.7
Qu     134508 E=     -376.7734157783 steps=  783 RMS= 0.90699E-03 Markov E=    -405.3133895     t=   553838.1
Qu     134509 E=     -403.6009387792 steps=  412 RMS= 0.83903E-03 Markov E=    -405.3133895     t=   553839.4
Qu     134510 E=     -400.5904518495 steps=  944 RMS= 0.94643E-03 Markov E=    -405.3133895     t=   553843.5
Qu     134511 E=     -380.2442178730 steps=  849 RMS= 0.70335E-03 Markov E=    -405.3133895     t=   553846.9
Qu     134512 E=     -402.5743381134 steps=  913 RMS= 0.99658E-03 Markov E=    -405.3133895     t=   553850.9
Qu     134513 E=     -397.6658983334 steps=  691 RMS= 0.98044E-03 Markov E=    -405.3133895     t=   553853.6
Qu     134514 E=     -401.1547990474 steps=  420 RMS= 0.92373E-03 Markov E=    -405.3133895     t=   553854.9
Qu     134515 E=     -402.3007633998 steps=  622 RMS= 0.96386E-03 Markov E=    -405.3133895     t=   553857.2
Qu     134516 E=     -397.8818057192 steps=  693 RMS= 0.43645E-03 Markov E=    -405.3133895     t=   553859.9
Qu     134517 E=     -397.1039749202 steps=  556 RMS= 0.99634E-03 Markov E=    -405.3133895     t=   553861.9
Qu     134518 E=     -382.2658829984 steps=  799 RMS= 0.93729E-03 Markov E=    -405.3133895     t=   553865.0
Qu     134519 E=     -396.9323508186 steps=  712 RMS= 0.88056E-03 Markov E=    -405.3133895     t=   553867.8
Qu     134520 E=     -396.6874126644 steps=  599 RMS= 0.93926E-03 Markov E=    -405.3133895     t=   553870.0
Qu     134521 E=     -401.9668423015 steps=  880 RMS= 0.89665E-03 Markov E=    -405.3133895     t=   553873.6
Qu     134522 E=     -402.8871175630 steps=  827 RMS= 0.58979E-03 Markov E=    -405.3133895     t=   553877.1
Qu     134523 E=     -395.0154956704 steps=  913 RMS= 0.83616E-03 Markov E=    -405.3133895     t=   553880.9
Qu     134524 E=     -402.3011397028 steps=  626 RMS= 0.78955E-03 Markov E=    -405.3133895     t=   553883.3
Qu     134525 E=     -397.5248650394 steps=  622 RMS= 0.91132E-03 Markov E=    -405.3133895     t=   553885.7
Qu     134526 E=     -399.6728968828 steps=  782 RMS= 0.76730E-03 Markov E=    -405.3133895     t=   553888.9
Qu     134527 E=     -384.4820525171 steps=  756 RMS= 0.92047E-03 Markov E=    -405.3133895     t=   553892.0
Qu     134528 E=     -401.4603566516 steps=  552 RMS= 0.93666E-03 Markov E=    -405.3133895     t=   553894.0
Qu     134529 E=     -401.3490338719 steps=  485 RMS= 0.77575E-03 Markov E=    -405.3133895     t=   553895.6
Qu     134530 E=     -386.1606871304 steps= 1080 RMS= 0.95755E-03 Markov E=    -405.3133895     t=   553900.3
Qu     134531 E=     -386.2371920682 steps=  676 RMS= 0.87857E-03 Markov E=    -405.3133895     t=   553903.0
Qu     134532 E=     -392.3693070776 steps=  617 RMS= 0.92764E-03 Markov E=    -405.3133895     t=   553905.4
Qu     134533 E=     -402.8871087376 steps=  730 RMS= 0.84760E-03 Markov E=    -405.3133895     t=   553908.3
Qu     134534 E=     -396.3329812101 steps=  680 RMS= 0.92195E-03 Markov E=    -402.8871087     t=   553910.9
Qu     134535 E=     -400.3221363801 steps=  519 RMS= 0.89731E-03 Markov E=    -402.8871087     t=   553912.7
Qu     134536 E=     -379.1618575746 steps=  722 RMS= 0.84969E-03 Markov E=    -402.8871087     t=   553915.6
Qu     134537 E=     -390.5889781991 steps=  829 RMS= 0.95502E-03 Markov E=    -402.8871087     t=   553919.1
Qu     134538 E=     -395.7730253526 steps=  605 RMS= 0.94300E-03 Markov E=    -402.8871087     t=   553921.4
Qu     134539 E=     -402.8870396620 steps=  478 RMS= 0.95981E-03 Markov E=    -402.8871087     t=   553923.0
Qu     134540 E=     -402.8871023840 steps=  492 RMS= 0.98746E-03 Markov E=    -402.8870397     t=   553924.6
Qu     134541 E=     -402.8870938875 steps=  679 RMS= 0.99649E-03 Markov E=    -402.8871024     t=   553927.3
Qu     134542 E=     -387.7054679097 steps=  639 RMS= 0.69573E-03 Markov E=    -402.8870939     t=   553929.7
Qu     134543 E=     -401.1755180085 steps=  567 RMS= 0.87613E-03 Markov E=    -402.8870939     t=   553931.8
Qu     134544 E=     -396.8069060251 steps=  759 RMS= 0.92260E-03 Markov E=    -402.8870939     t=   553935.0
Qu     134545 E=     -393.8132180548 steps=  560 RMS= 0.95986E-03 Markov E=    -402.8870939     t=   553937.0
Qu     134546 E=     2938.7966311441 steps=  844 RMS= 0.81410E-03 Markov E=    -402.8870939     t=   553940.6
Qu     134547 E=     -390.0479139637 steps=  835 RMS= 0.94040E-03 Markov E=    -402.8870939     t=   553944.2
Qu     134548 E=     -402.8870939268 steps=  610 RMS= 0.84637E-03 Markov E=    -402.8870939     t=   553946.5
Qu     134549 E=     -396.1298226923 steps=  701 RMS= 0.99737E-03 Markov E=    -402.8870939     t=   553949.3
Qu     134550 E=     -397.9301925765 steps=  775 RMS= 0.85783E-03 Markov E=    -402.8870939     t=   553952.5
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     134551 E=     -393.4076429081 steps=  728 RMS= 0.66398E-03 Markov E=    -402.8870939     t=   553955.4
Qu     134552 E=     -385.7975956025 steps=  679 RMS= 0.86247E-03 Markov E=    -402.8870939     t=   553958.2
Qu     134553 E=     -394.7021752220 steps=  416 RMS= 0.95054E-03 Markov E=    -402.8870939     t=   553959.4
Qu     134554 E=     -398.2666808495 steps=  691 RMS= 0.91052E-03 Markov E=    -402.8870939     t=   553962.2
Qu     134555 E=     -387.1188141562 steps= 1215 RMS= 0.93781E-03 Markov E=    -398.2666808     t=   553967.7
Qu     134556 E=     -393.2262739232 steps=  520 RMS= 0.75949E-03 Markov E=    -398.2666808     t=   553969.5
Qu     134557 E=     -391.0904841264 steps=  592 RMS= 0.96990E-03 Markov E=    -398.2666808     t=   553971.6
Qu     134558 E=     -381.7314659385 steps=  740 RMS= 0.95110E-03 Markov E=    -398.2666808     t=   553974.5
Qu     134559 E=     -398.5087040519 steps=  814 RMS= 0.70546E-03 Markov E=    -398.2666808     t=   553977.9
Qu     134560 E=     -386.5063463567 steps=  907 RMS= 0.81791E-03 Markov E=    -398.5087041     t=   553981.7
Qu     134561 E=     -385.1664217083 steps=  552 RMS= 0.91057E-03 Markov E=    -398.5087041     t=   553983.7
Qu     134562 E=     -392.4807955897 steps=  642 RMS= 0.87093E-03 Markov E=    -398.5087041     t=   553986.1
Qu     134563 E=     -393.7704559274 steps=  765 RMS= 0.78667E-03 Markov E=    -398.5087041     t=   553989.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134564  did not converge
Qu     134564 E=     -391.9596829838 steps=  987 RMS= 0.28413     Markov E=    -398.5087041     t=   553993.5
Qu     134565 E=     -399.6177721281 steps=  549 RMS= 0.94823E-03 Markov E=    -398.5087041     t=   553995.5
Qu     134566 E=     -399.6177514689 steps=  517 RMS= 0.97998E-03 Markov E=    -399.6177721     t=   553997.2
Qu     134567 E=     -399.6178657952 steps=  760 RMS= 0.87131E-03 Markov E=    -399.6177515     t=   554000.3
Qu     134568 E=     -384.2958698091 steps=  763 RMS= 0.97311E-03 Markov E=    -399.6178658     t=   554003.5
Qu     134569 E=     -397.1619266450 steps=  833 RMS= 0.95270E-03 Markov E=    -399.6178658     t=   554006.9
Qu     134570 E=     -397.1603790780 steps=  825 RMS= 0.81056E-03 Markov E=    -397.1619266     t=   554010.3
Qu     134571 E=     -392.6652283763 steps=  880 RMS= 0.84995E-03 Markov E=    -397.1603791     t=   554014.0
Qu     134572 E=     -399.6177027455 steps=  688 RMS= 0.88751E-03 Markov E=    -397.1603791     t=   554016.7
Qu     134573 E=     -396.0304828881 steps=  586 RMS= 0.94141E-03 Markov E=    -399.6177027     t=   554018.9
Qu     134574 E=     -387.5674879705 steps=  598 RMS= 0.78325E-03 Markov E=    -399.6177027     t=   554021.1
Qu     134575 E=     -399.5002957257 steps=  562 RMS= 0.99467E-03 Markov E=    -399.6177027     t=   554023.1
Qu     134576 E=     -392.7894981093 steps=  495 RMS= 0.94688E-03 Markov E=    -399.5002957     t=   554024.8
Qu     134577 E=     -399.5003608114 steps=  526 RMS= 0.87773E-03 Markov E=    -399.5002957     t=   554026.7
WARNING - Quench  134578  did not converge
Qu     134578 E=  1731878.5207124320 steps=10000 RMS= 0.14444     Markov E=    -399.5003608     t=   554082.3
Qu     134579 E=     -399.6177389590 steps=  512 RMS= 0.99048E-03 Markov E=    -399.5003608     t=   554084.1
Qu     134580 E=     -395.6407737196 steps=  687 RMS= 0.90216E-03 Markov E=    -399.6177390     t=   554086.8
Qu     134581 E=     -392.4806543775 steps=  670 RMS= 0.96984E-03 Markov E=    -399.6177390     t=   554089.3
Qu     134582 E=     -383.1401084703 steps=  674 RMS= 0.89638E-03 Markov E=    -399.6177390     t=   554091.9
Qu     134583 E=     -395.7026714354 steps=  625 RMS= 0.82532E-03 Markov E=    -399.6177390     t=   554094.2
Qu     134584 E=     -392.4317672656 steps=  792 RMS= 0.83857E-03 Markov E=    -399.6177390     t=   554097.5
Qu     134585 E=     -395.5222946388 steps=  559 RMS= 0.95811E-03 Markov E=    -399.6177390     t=   554099.5
Qu     134586 E=     -395.7066791509 steps=  739 RMS= 0.92807E-03 Markov E=    -399.6177390     t=   554102.4
Qu     134587 E=     -397.3618931178 steps=  526 RMS= 0.76228E-03 Markov E=    -399.6177390     t=   554104.2
Qu     134588 E=     -398.5093910869 steps=  467 RMS= 0.85632E-03 Markov E=    -399.6177390     t=   554105.7
Qu     134589 E=     -383.6291809071 steps= 1175 RMS= 0.97535E-03 Markov E=    -399.6177390     t=   554110.9
Qu     134590 E=     -384.9098729111 steps=  722 RMS= 0.91223E-03 Markov E=    -399.6177390     t=   554113.8
Qu     134591 E=     -399.6176677065 steps=  569 RMS= 0.91676E-03 Markov E=    -399.6177390     t=   554115.9
Qu     134592 E=     -394.0140447393 steps=  763 RMS= 0.86045E-03 Markov E=    -399.6176677     t=   554119.0
Qu     134593 E=     -399.6177187347 steps=  463 RMS= 0.98168E-03 Markov E=    -399.6176677     t=   554120.6
Qu     134594 E=     -399.6672617873 steps=  857 RMS= 0.73276E-03 Markov E=    -399.6177187     t=   554124.2
Qu     134595 E=     -395.4492802087 steps=  619 RMS= 0.94560E-03 Markov E=    -399.6672618     t=   554126.6
Qu     134596 E=     -381.8689639731 steps=  584 RMS= 0.82578E-03 Markov E=    -399.6672618     t=   554128.7
Qu     134597 E=     -392.1682394788 steps=  864 RMS= 0.96436E-03 Markov E=    -399.6672618     t=   554132.3
Qu     134598 E=     -388.9568574037 steps=  895 RMS= 0.92733E-03 Markov E=    -399.6672618     t=   554136.3
Qu     134599 E=     -379.6091415678 steps=  867 RMS= 0.57094E-03 Markov E=    -399.6672618     t=   554140.0
Qu     134600 E=     -398.6452871473 steps=  683 RMS= 0.85553E-03 Markov E=    -399.6672618     t=   554142.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     134601 E=     -379.2768893875 steps=  751 RMS= 0.92131E-03 Markov E=    -398.6452871     t=   554145.9
Qu     134602 E=     -388.9985578326 steps= 1091 RMS= 0.29756E-03 Markov E=    -398.6452871     t=   554150.7
Qu     134603 E=     -392.1078570205 steps=  572 RMS= 0.93796E-03 Markov E=    -398.6452871     t=   554152.8
Qu     134604 E=   147632.9078371331 steps= 3945 RMS= 0.82978E-03 Markov E=    -398.6452871     t=   554174.3
Qu     134605 E=     -384.4833269235 steps=  823 RMS= 0.98616E-03 Markov E=    -398.6452871     t=   554177.8
Qu     134606 E=     -394.5992853372 steps=  920 RMS= 0.96057E-03 Markov E=    -398.6452871     t=   554181.6
Qu     134607 E=     1207.3747864571 steps=  592 RMS= 0.99596E-03 Markov E=    -398.6452871     t=   554183.7
Qu     134608 E=     -392.0115444723 steps=  846 RMS= 0.56082E-03 Markov E=    -398.6452871     t=   554187.3
Qu     134609 E=     -393.7925371518 steps=  605 RMS= 0.86425E-03 Markov E=    -398.6452871     t=   554189.6
Qu     134610 E=     -394.9990876931 steps=  591 RMS= 0.94493E-03 Markov E=    -398.6452871     t=   554191.8
Qu     134611 E=     2107.7750865747 steps=  902 RMS= 0.75524E-03 Markov E=    -398.6452871     t=   554195.7
Qu     134612 E=     -391.9803989798 steps=  578 RMS= 0.94664E-03 Markov E=    -398.6452871     t=   554197.8
Qu     134613 E=     -398.6452835724 steps=  791 RMS= 0.73069E-03 Markov E=    -398.6452871     t=   554201.0
Qu     134614 E=     -398.6452089626 steps=  456 RMS= 0.75749E-03 Markov E=    -398.6452836     t=   554202.5
Qu     134615 E=     -392.7101142340 steps=  593 RMS= 0.75299E-03 Markov E=    -398.6452090     t=   554204.7
Qu     134616 E=     -395.9126652987 steps=  629 RMS= 0.90339E-03 Markov E=    -398.6452090     t=   554207.1
Qu     134617 E=     -384.3177211261 steps=  573 RMS= 0.77898E-03 Markov E=    -398.6452090     t=   554209.1
Qu     134618 E=     -383.8377463483 steps=  437 RMS= 0.88101E-03 Markov E=    -398.6452090     t=   554210.5
Qu     134619 E=     -391.6228477317 steps=  646 RMS= 0.93278E-03 Markov E=    -398.6452090     t=   554212.9
Qu     134620 E=     -377.4722705555 steps=  663 RMS= 0.96302E-03 Markov E=    -398.6452090     t=   554215.5
Qu     134621 E=     -399.7577170715 steps=  450 RMS= 0.77529E-03 Markov E=    -398.6452090     t=   554216.9
Qu     134622 E=     -400.4634083101 steps=  522 RMS= 0.88451E-03 Markov E=    -399.7577171     t=   554218.7
Qu     134623 E=     -397.9134429084 steps=  471 RMS= 0.76934E-03 Markov E=    -400.4634083     t=   554220.2
Qu     134624 E=     -397.8000997694 steps=  723 RMS= 0.82022E-03 Markov E=    -397.9134429     t=   554223.1
Qu     134625 E=     -383.4691894229 steps=  764 RMS= 0.79544E-03 Markov E=    -397.9134429     t=   554226.2
Qu     134626 E=     -389.0798066123 steps=  949 RMS= 0.89899E-03 Markov E=    -397.9134429     t=   554230.2
Qu     134627 E=     -397.9117388932 steps=  518 RMS= 0.97351E-03 Markov E=    -397.9134429     t=   554232.0
Qu     134628 E=     -399.9874658379 steps=  732 RMS= 0.96516E-03 Markov E=    -397.9117389     t=   554235.0
Qu     134629 E=     -399.6394061051 steps=  506 RMS= 0.96556E-03 Markov E=    -399.9874658     t=   554236.7
Qu     134630 E=     -397.6822939868 steps=  454 RMS= 0.78712E-03 Markov E=    -399.6394061     t=   554238.2
Qu     134631 E=     -393.2780320245 steps=  522 RMS= 0.96995E-03 Markov E=    -399.6394061     t=   554240.0
Qu     134632 E=     -385.0081810023 steps=  577 RMS= 0.95588E-03 Markov E=    -399.6394061     t=   554242.1
Qu     134633 E=     -372.4198930678 steps= 1103 RMS= 0.87217E-03 Markov E=    -399.6394061     t=   554247.3
Qu     134634 E=     -399.6394238917 steps=  513 RMS= 0.94605E-03 Markov E=    -399.6394061     t=   554249.1
Qu     134635 E=     -388.1531293269 steps=  529 RMS= 0.90717E-03 Markov E=    -399.6394239     t=   554251.0
Qu     134636 E=   148499.8355455928 steps= 4222 RMS= 0.89797E-03 Markov E=    -399.6394239     t=   554273.6
Qu     134637 E=     -399.6983270694 steps=  449 RMS= 0.97745E-03 Markov E=    -399.6394239     t=   554275.0
Qu     134638 E=     -394.4096668341 steps=  517 RMS= 0.96020E-03 Markov E=    -399.6983271     t=   554276.8
Qu     134639 E=     -392.4281655340 steps=  818 RMS= 0.92361E-03 Markov E=    -399.6983271     t=   554280.2
Qu     134640 E=     -399.6984187326 steps=  429 RMS= 0.95009E-03 Markov E=    -399.6983271     t=   554281.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134641  did not converge
Qu     134641 E=     -375.0134994517 steps=  995 RMS= 0.72997     Markov E=    -399.6984187     t=   554285.7
Qu     134642 E=     -399.6986675423 steps=  448 RMS= 0.88943E-03 Markov E=    -399.6984187     t=   554287.1
Qu     134643 E=     -399.6983267842 steps=  460 RMS= 0.91844E-03 Markov E=    -399.6986675     t=   554288.6
Qu     134644 E=     -396.5076493826 steps=  707 RMS= 0.96577E-03 Markov E=    -399.6983268     t=   554291.4
Qu     134645 E=     -397.8245269329 steps=  841 RMS= 0.86590E-03 Markov E=    -399.6983268     t=   554294.8
Qu     134646 E=     -395.3882971366 steps=  468 RMS= 0.73851E-03 Markov E=    -399.6983268     t=   554296.3
Qu     134647 E=     -396.1674620831 steps=  906 RMS= 0.67674E-03 Markov E=    -399.6983268     t=   554300.0
Qu     134648 E=     -384.1780296376 steps=  808 RMS= 0.76058E-03 Markov E=    -399.6983268     t=   554303.3
Qu     134649 E=     -399.1559042349 steps=  488 RMS= 0.79124E-03 Markov E=    -399.6983268     t=   554304.9
Qu     134650 E=     -390.0945463243 steps=  731 RMS= 0.96502E-03 Markov E=    -399.1559042     t=   554307.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench  134651  did not converge
Qu     134651 E=  1009735.4656546770 steps=10000 RMS= 0.30310E-01 Markov E=    -399.1559042     t=   554362.8
Qu     134652 E=     -400.1264130587 steps=  375 RMS= 0.84215E-03 Markov E=    -399.1559042     t=   554363.8
Qu     134653 E=     -393.8345113593 steps=  581 RMS= 0.93399E-03 Markov E=    -400.1264131     t=   554366.0
Qu     134654 E=     -399.6983262521 steps=  531 RMS= 0.95605E-03 Markov E=    -400.1264131     t=   554367.9
Qu     134655 E=     -389.5019602172 steps=  792 RMS= 0.79690E-03 Markov E=    -399.6983263     t=   554371.1
Qu     134656 E=     -397.0662434197 steps=  477 RMS= 0.91778E-03 Markov E=    -399.6983263     t=   554372.7
WARNING - Quench  134657  did not converge
Qu     134657 E=   403100.6015892393 steps=10000 RMS= 0.77443E-01 Markov E=    -399.6983263     t=   554429.2
Qu     134658 E=     -399.6981667149 steps=  385 RMS= 0.73596E-03 Markov E=    -399.6983263     t=   554430.3
Qu     134659 E=     -389.0202643892 steps=  788 RMS= 0.94715E-03 Markov E=    -399.6981667     t=   554433.5
Qu     134660 E=     -399.6941818405 steps=  733 RMS= 0.76761E-03 Markov E=    -399.6981667     t=   554436.5
Qu     134661 E=     -395.3348945362 steps=  657 RMS= 0.70602E-03 Markov E=    -399.6941818     t=   554439.1
Qu     134662 E=     -392.8396603280 steps=  597 RMS= 0.99715E-03 Markov E=    -399.6941818     t=   554441.3
Qu     134663 E=     -395.0796080007 steps=  800 RMS= 0.75708E-03 Markov E=    -399.6941818     t=   554444.6
Qu     134664 E=     -389.9061011712 steps=  604 RMS= 0.94275E-03 Markov E=    -399.6941818     t=   554446.8
Qu     134665 E=     -400.7342227101 steps=  898 RMS= 0.87494E-03 Markov E=    -399.6941818     t=   554450.8
Qu     134666 E=     -393.4536352234 steps=  508 RMS= 0.88404E-03 Markov E=    -400.7342227     t=   554452.5
Qu     134667 E=     -397.6028392593 steps=  513 RMS= 0.98750E-03 Markov E=    -400.7342227     t=   554454.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134668  did not converge
Qu     134668 E=   419758.7724482230 steps= 6333 RMS= 0.10632E-02 Markov E=    -397.6028393     t=   554489.5
Qu     134669 E=     -392.7528808230 steps=  661 RMS= 0.92222E-03 Markov E=    -397.6028393     t=   554492.0
Qu     134670 E=     -392.0631229147 steps=  574 RMS= 0.78888E-03 Markov E=    -397.6028393     t=   554494.1
Qu     134671 E=     -396.0893491710 steps=  460 RMS= 0.88007E-03 Markov E=    -397.6028393     t=   554495.6
Qu     134672 E=     -399.6102973774 steps=  772 RMS= 0.68931E-03 Markov E=    -397.6028393     t=   554498.8
Qu     134673 E=     -399.6103030532 steps=  489 RMS= 0.95675E-03 Markov E=    -399.6102974     t=   554500.4
Qu     134674 E=     -399.6101701167 steps=  319 RMS= 0.98407E-03 Markov E=    -399.6103031     t=   554501.2
Qu     134675 E=     -395.2447728839 steps=  807 RMS= 0.84037E-03 Markov E=    -399.6101701     t=   554504.6
Qu     134676 E=     -397.6850999183 steps=  604 RMS= 0.78743E-03 Markov E=    -399.6101701     t=   554506.8
Qu     134677 E=     -402.5035371078 steps=  678 RMS= 0.91348E-03 Markov E=    -399.6101701     t=   554509.5
Qu     134678 E=     -402.4498823207 steps=  657 RMS= 0.74716E-03 Markov E=    -402.5035371     t=   554512.0
Qu     134679 E=     -395.4933737955 steps=  762 RMS= 0.66931E-03 Markov E=    -402.4498823     t=   554515.1
Qu     134680 E=     -402.4461905180 steps=  831 RMS= 0.95725E-03 Markov E=    -402.4498823     t=   554518.5
WARNING - Quench  134681  did not converge
Qu     134681 E=  2314710.4769958890 steps=10000 RMS=  5.6158     Markov E=    -402.4461905     t=   554573.8
Qu     134682 E=     -398.3633575444 steps=  690 RMS= 0.98612E-03 Markov E=    -402.4461905     t=   554576.4
Qu     134683 E=     -403.0403236766 steps=  631 RMS= 0.94638E-03 Markov E=    -402.4461905     t=   554578.8
Qu     134684 E=     -403.0402583177 steps=  404 RMS= 0.92988E-03 Markov E=    -403.0403237     t=   554580.0
Qu     134685 E=     -400.7626804953 steps=  432 RMS= 0.89815E-03 Markov E=    -403.0402583     t=   554581.4
Qu     134686 E=     -402.6403002182 steps=  556 RMS= 0.90864E-03 Markov E=    -400.7626805     t=   554583.3
Qu     134687 E=     -402.6510536323 steps=  877 RMS= 0.63714E-03 Markov E=    -402.6403002     t=   554587.0
Qu     134688 E=     -402.6403011486 steps=  761 RMS= 0.93860E-03 Markov E=    -402.6510536     t=   554590.1
Qu     134689 E=     -402.3304226469 steps=  674 RMS= 0.91371E-03 Markov E=    -402.6403011     t=   554592.7
Qu     134690 E=     -384.3571660609 steps=  878 RMS= 0.72223E-03 Markov E=    -402.3304226     t=   554596.3
Qu     134691 E=     -398.0381210568 steps=  796 RMS= 0.61843E-03 Markov E=    -402.3304226     t=   554599.4
Qu     134692 E=     -402.3304435600 steps=  471 RMS= 0.90106E-03 Markov E=    -402.3304226     t=   554601.0
Qu     134693 E=     -385.7741041407 steps=  778 RMS= 0.96541E-03 Markov E=    -402.3304436     t=   554604.2
Qu     134694 E=     -402.3304462438 steps=  581 RMS= 0.62735E-03 Markov E=    -402.3304436     t=   554606.3
Qu     134695 E=     -390.8960142673 steps=  642 RMS= 0.83622E-03 Markov E=    -402.3304462     t=   554608.8
Qu     134696 E=     -404.3336806914 steps=  704 RMS= 0.92755E-03 Markov E=    -402.3304462     t=   554611.6
Qu     134697 E=     -404.3336488487 steps=  619 RMS= 0.97306E-03 Markov E=    -404.3336807     t=   554613.9
Qu     134698 E=     -392.1462363468 steps=  612 RMS= 0.93441E-03 Markov E=    -404.3336488     t=   554616.2
Qu     134699 E=     -402.7630074738 steps=  500 RMS= 0.61823E-03 Markov E=    -404.3336488     t=   554617.9
Qu     134700 E=     -404.3336793276 steps=  510 RMS= 0.99372E-03 Markov E=    -402.7630075     t=   554619.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     134701 E=     -404.3336769195 steps=  696 RMS= 0.97515E-03 Markov E=    -404.3336793     t=   554622.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134702  did not converge
Qu     134702 E=     -395.2749148647 steps=  986 RMS= 0.47434E-02 Markov E=    -404.3336769     t=   554626.8
Qu     134703 E=     -396.5782531503 steps=  834 RMS= 0.96753E-03 Markov E=    -404.3336769     t=   554630.2
Qu     134704 E=     -403.1814624936 steps=  589 RMS= 0.84474E-03 Markov E=    -404.3336769     t=   554632.4
Qu     134705 E=     -395.9788586556 steps=  758 RMS= 0.69384E-03 Markov E=    -403.1814625     t=   554635.4
Qu     134706 E=     -398.0945788826 steps=  531 RMS= 0.94880E-03 Markov E=    -403.1814625     t=   554637.3
Qu     134707 E=     -386.1229769372 steps=  882 RMS= 0.85340E-03 Markov E=    -403.1814625     t=   554641.0
Qu     134708 E=     -392.3916677769 steps=  626 RMS= 0.75278E-03 Markov E=    -403.1814625     t=   554643.4
Qu     134709 E=     -403.1814863762 steps=  508 RMS= 0.97466E-03 Markov E=    -403.1814625     t=   554645.1
Qu     134710 E=     -388.6467147504 steps=  766 RMS= 0.89723E-03 Markov E=    -403.1814864     t=   554648.1
Qu     134711 E=     -397.7591273488 steps=  911 RMS= 0.73996E-03 Markov E=    -403.1814864     t=   554652.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134712  did not converge
Qu     134712 E=     -399.4975606521 steps=  982 RMS= 0.13702     Markov E=    -403.1814864     t=   554656.4
Qu     134713 E=     -398.6010401038 steps=  804 RMS= 0.90675E-03 Markov E=    -399.4975607     t=   554659.8
Qu     134714 E=     -386.6103008459 steps=  737 RMS= 0.54327E-03 Markov E=    -399.4975607     t=   554662.6
Qu     134715 E=     3320.3050944511 steps= 1048 RMS= 0.84396E-03 Markov E=    -399.4975607     t=   554667.3
Qu     134716 E=     2088.5202486419 steps=  481 RMS= 0.92819E-03 Markov E=    -399.4975607     t=   554668.9
Qu     134717 E=     -390.5954760489 steps=  975 RMS= 0.90322E-03 Markov E=    -399.4975607     t=   554673.1
Qu     134718 E=     -386.5639875371 steps=  842 RMS= 0.78377E-03 Markov E=    -399.4975607     t=   554676.6
Qu     134719 E=     -395.2697440727 steps=  569 RMS= 0.74681E-03 Markov E=    -399.4975607     t=   554678.6
Qu     134720 E=     -376.5119808660 steps=  669 RMS= 0.93549E-03 Markov E=    -399.4975607     t=   554681.2
Qu     134721 E=     2983.3948876459 steps=  739 RMS= 0.88439E-03 Markov E=    -399.4975607     t=   554684.2
Qu     134722 E=     2974.8636498740 steps=  804 RMS= 0.94058E-03 Markov E=    -399.4975607     t=   554687.5
Qu     134723 E=     -395.0023511223 steps=  596 RMS= 0.74901E-03 Markov E=    -399.4975607     t=   554689.7
Qu     134724 E=     -392.9228701514 steps=  471 RMS= 0.91872E-03 Markov E=    -399.4975607     t=   554691.3
Qu     134725 E=     -390.5331435160 steps=  736 RMS= 0.83523E-03 Markov E=    -399.4975607     t=   554694.2
Qu     134726 E=     -379.4670316836 steps=  961 RMS= 0.80700E-03 Markov E=    -399.4975607     t=   554698.0
Qu     134727 E=     -393.7151981263 steps=  865 RMS= 0.92411E-03 Markov E=    -399.4975607     t=   554701.5
Qu     134728 E=     -394.4626981594 steps=  636 RMS= 0.85705E-03 Markov E=    -399.4975607     t=   554703.9
Qu     134729 E=     -381.6076303240 steps=  691 RMS= 0.84071E-03 Markov E=    -399.4975607     t=   554706.6
Qu     134730 E=     -391.8049948827 steps=  724 RMS= 0.74861E-03 Markov E=    -399.4975607     t=   554709.4
Qu     134731 E=     -395.4895607429 steps=  577 RMS= 0.92114E-03 Markov E=    -399.4975607     t=   554711.4
Qu     134732 E=     -376.3055446336 steps=  941 RMS= 0.95352E-03 Markov E=    -399.4975607     t=   554715.2
Qu     134733 E=     -398.6005132294 steps=  370 RMS= 0.97455E-03 Markov E=    -399.4975607     t=   554716.2
Qu     134734 E=     -393.5839036118 steps=  460 RMS= 0.90005E-03 Markov E=    -399.4975607     t=   554717.7
Qu     134735 E=     -388.0894189257 steps=  673 RMS= 0.98022E-03 Markov E=    -399.4975607     t=   554720.3
Qu     134736 E=     -381.7558427727 steps=  656 RMS= 0.79526E-03 Markov E=    -399.4975607     t=   554722.9
Qu     134737 E=     -387.1028726359 steps=  863 RMS= 0.92424E-03 Markov E=    -399.4975607     t=   554726.5
Qu     134738 E=     -382.7633441306 steps=  899 RMS= 0.96652E-03 Markov E=    -399.4975607     t=   554730.1
Qu     134739 E=     -375.0852696513 steps=  768 RMS= 0.95357E-03 Markov E=    -399.4975607     t=   554733.1
Qu     134740 E=     -384.5472990626 steps=  668 RMS= 0.99759E-03 Markov E=    -399.4975607     t=   554735.7
Qu     134741 E=     -385.9159291703 steps=  731 RMS= 0.99633E-03 Markov E=    -399.4975607     t=   554738.5
Qu     134742 E=     -396.0453825276 steps=  618 RMS= 0.92675E-03 Markov E=    -399.4975607     t=   554740.8
Qu     134743 E=     -383.2073593605 steps=  754 RMS= 0.98965E-03 Markov E=    -399.4975607     t=   554743.8
Qu     134744 E=     -393.1858791272 steps=  633 RMS= 0.83620E-03 Markov E=    -399.4975607     t=   554746.2
Qu     134745 E=     -392.6943505838 steps=  420 RMS= 0.80366E-03 Markov E=    -399.4975607     t=   554747.4
Qu     134746 E=     -389.7661556134 steps=  502 RMS= 0.93478E-03 Markov E=    -399.4975607     t=   554749.1
Qu     134747 E=     -398.6011199190 steps=  430 RMS= 0.95550E-03 Markov E=    -399.4975607     t=   554750.4
Qu     134748 E=     -393.6896138581 steps=  477 RMS= 0.78830E-03 Markov E=    -399.4975607     t=   554752.0
Qu     134749 E=     -378.8575586599 steps=  798 RMS= 0.90664E-03 Markov E=    -399.4975607     t=   554755.2
Qu     134750 E=     -393.4331535533 steps=  570 RMS= 0.96006E-03 Markov E=    -399.4975607     t=   554757.3
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     134751 E=     -382.7742742473 steps=  740 RMS= 0.86048E-03 Markov E=    -399.4975607     t=   554760.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134752  did not converge
Qu     134752 E=   413780.0053169726 steps= 6979 RMS= 0.40083E-02 Markov E=    -399.4975607     t=   554798.5
Qu     134753 E=     -399.0997645889 steps=  739 RMS= 0.74843E-03 Markov E=    -399.4975607     t=   554801.4
Qu     134754 E=     -391.6278221289 steps=  492 RMS= 0.93035E-03 Markov E=    -399.0997646     t=   554803.1
Qu     134755 E=     -370.3285499171 steps=  914 RMS= 0.80524E-03 Markov E=    -399.0997646     t=   554807.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134756  did not converge
Qu     134756 E=     -385.0707356647 steps=  994 RMS= 0.10546E-01 Markov E=    -399.0997646     t=   554811.4
Qu     134757 E=     -390.2504683705 steps=  964 RMS= 0.92719E-03 Markov E=    -399.0997646     t=   554815.5
Qu     134758 E=     -403.1814724015 steps=  520 RMS= 0.81375E-03 Markov E=    -399.0997646     t=   554817.4
Qu     134759 E=     -401.6075186494 steps=  710 RMS= 0.92385E-03 Markov E=    -403.1814724     t=   554820.2
Qu     134760 E=     -397.9488552433 steps=  784 RMS= 0.86941E-03 Markov E=    -403.1814724     t=   554823.3
Qu     134761 E=     -398.8555770422 steps=  864 RMS= 0.74821E-03 Markov E=    -403.1814724     t=   554827.0
Qu     134762 E=     -397.2054299674 steps=  688 RMS= 0.79517E-03 Markov E=    -403.1814724     t=   554829.7
Qu     134763 E=     -390.7707389440 steps=  642 RMS= 0.74839E-03 Markov E=    -403.1814724     t=   554833.0
Qu     134764 E=     -398.2673545332 steps=  881 RMS= 0.64424E-03 Markov E=    -403.1814724     t=   554836.8
Qu     134765 E=     -403.1814610484 steps=  420 RMS= 0.66696E-03 Markov E=    -403.1814724     t=   554838.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134766  did not converge
Qu     134766 E=  1799168.0849434610 steps= 7590 RMS= 0.80994E-01 Markov E=    -403.1814610     t=   554879.4
Qu     134767 E=     -394.0904381415 steps=  805 RMS= 0.60535E-03 Markov E=    -403.1814610     t=   554882.7
Qu     134768 E=     -403.1697022032 steps=  683 RMS= 0.96175E-03 Markov E=    -403.1814610     t=   554885.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134769  did not converge
Qu     134769 E=     -388.9461464514 steps=  979 RMS= 0.30556     Markov E=    -403.1697022     t=   554889.6
Qu     134770 E=     -390.5678669885 steps=  601 RMS= 0.96690E-03 Markov E=    -403.1697022     t=   554891.8
Qu     134771 E=     -403.1814607273 steps=  421 RMS= 0.97407E-03 Markov E=    -403.1697022     t=   554893.0
Qu     134772 E=     -397.0007366966 steps=  735 RMS= 0.76724E-03 Markov E=    -403.1814607     t=   554896.0
Qu     134773 E=     -401.5829057518 steps=  699 RMS= 0.82976E-03 Markov E=    -403.1814607     t=   554898.8
Qu     134774 E=     -391.7476360070 steps=  780 RMS= 0.88717E-03 Markov E=    -403.1814607     t=   554902.0
Qu     134775 E=     -397.1209794452 steps=  581 RMS= 0.97662E-03 Markov E=    -403.1814607     t=   554904.1
Qu     134776 E=     -397.2870483318 steps=  877 RMS= 0.75920E-03 Markov E=    -403.1814607     t=   554907.8
Qu     134777 E=     -403.1813856909 steps=  814 RMS= 0.99629E-03 Markov E=    -403.1814607     t=   554911.2
Qu     134778 E=     -395.9716125308 steps=  684 RMS= 0.94111E-03 Markov E=    -403.1813857     t=   554913.9
Qu     134779 E=     -399.2841618764 steps=  446 RMS= 0.97568E-03 Markov E=    -403.1813857     t=   554915.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134780  did not converge
Qu     134780 E=   391236.4930981272 steps= 5787 RMS= 0.71135E-02 Markov E=    -403.1813857     t=   554947.3
Qu     134781 E=     -391.8797799253 steps=  689 RMS= 0.97818E-03 Markov E=    -403.1813857     t=   554950.0
Qu     134782 E=     -394.0456922391 steps=  677 RMS= 0.89605E-03 Markov E=    -403.1813857     t=   554952.5
Qu     134783 E=     -391.7475867205 steps=  628 RMS= 0.77219E-03 Markov E=    -403.1813857     t=   554954.9
Qu     134784 E=     -403.1816988974 steps=  945 RMS= 0.73743E-03 Markov E=    -403.1813857     t=   554959.0
Qu     134785 E=     -372.9461217133 steps=  785 RMS= 0.93885E-03 Markov E=    -403.1816989     t=   554962.0
Qu     134786 E=     -403.1814785294 steps=  490 RMS= 0.82464E-03 Markov E=    -403.1816989     t=   554963.6
Qu     134787 E=     -392.8955440300 steps=  911 RMS= 0.62666E-03 Markov E=    -403.1814785     t=   554967.5
Qu     134788 E=     -397.1209155104 steps=  690 RMS= 0.67863E-03 Markov E=    -403.1814785     t=   554970.1
Qu     134789 E=     -398.0840059063 steps=  656 RMS= 0.93030E-03 Markov E=    -403.1814785     t=   554972.7
Qu     134790 E=     2775.5780979097 steps=  486 RMS= 0.91451E-03 Markov E=    -403.1814785     t=   554974.3
Qu     134791 E=     -397.6520776231 steps=  875 RMS= 0.89128E-03 Markov E=    -403.1814785     t=   554977.9
Qu     134792 E=     -387.8676359197 steps=  598 RMS= 0.92380E-03 Markov E=    -403.1814785     t=   554980.2
Qu     134793 E=     -399.2800855780 steps=  707 RMS= 0.82029E-03 Markov E=    -403.1814785     t=   554982.9
Qu     134794 E=     -394.8303272173 steps=  785 RMS= 0.93480E-03 Markov E=    -403.1814785     t=   554986.1
Qu     134795 E=     -400.3210538136 steps=  761 RMS= 0.84985E-03 Markov E=    -403.1814785     t=   554989.2
Qu     134796 E=     -401.7503386848 steps=  732 RMS= 0.97625E-03 Markov E=    -403.1814785     t=   554992.1
Qu     134797 E=     -404.6143288086 steps=  920 RMS= 0.75863E-03 Markov E=    -401.7503387     t=   554996.1
Qu     134798 E=     -379.3985717581 steps=  833 RMS= 0.87088E-03 Markov E=    -404.6143288     t=   554999.6
Qu     134799 E=     -389.3433403715 steps=  658 RMS= 0.94810E-03 Markov E=    -404.6143288     t=   555002.1
Qu     134800 E=     -394.8755837344 steps=  454 RMS= 0.99588E-03 Markov E=    -404.6143288     t=   555003.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     134801 E=     -404.7418709339 steps=  452 RMS= 0.98975E-03 Markov E=    -404.6143288     t=   555005.2
Qu     134802 E=     -389.3518978940 steps=  427 RMS= 0.98249E-03 Markov E=    -404.7418709     t=   555006.4
Qu     134803 E=     -390.8120054498 steps=  471 RMS= 0.98859E-03 Markov E=    -404.7418709     t=   555008.0
Qu     134804 E=     -396.0804929751 steps=  597 RMS= 0.96232E-03 Markov E=    -404.7418709     t=   555010.2
Qu     134805 E=     -388.6006232698 steps=  634 RMS= 0.92951E-03 Markov E=    -404.7418709     t=   555012.6
Qu     134806 E=     -404.7418704535 steps=  323 RMS= 0.99654E-03 Markov E=    -404.7418709     t=   555013.5
Qu     134807 E=     -393.7754603331 steps=  763 RMS= 0.73740E-03 Markov E=    -404.7418705     t=   555016.5
Qu     134808 E=     -400.8340516411 steps=  753 RMS= 0.97139E-03 Markov E=    -404.7418705     t=   555019.6
Qu     134809 E=     -386.4768244230 steps=  530 RMS= 0.79645E-03 Markov E=    -404.7418705     t=   555021.5
Qu     134810 E=     -404.7418850681 steps=  490 RMS= 0.97270E-03 Markov E=    -404.7418705     t=   555023.1
Qu     134811 E=     -380.4007577793 steps=  597 RMS= 0.73984E-03 Markov E=    -404.7418851     t=   555025.2
Qu     134812 E=     -382.2787612913 steps=  682 RMS= 0.86078E-03 Markov E=    -404.7418851     t=   555027.9
Qu     134813 E=     -389.1185018076 steps=  531 RMS= 0.69925E-03 Markov E=    -404.7418851     t=   555029.7
Qu     134814 E=     -404.7418736222 steps=  395 RMS= 0.99778E-03 Markov E=    -404.7418851     t=   555030.9
Qu     134815 E=     -395.2123019686 steps=  841 RMS= 0.80740E-03 Markov E=    -404.7418736     t=   555034.4
Qu     134816 E=     -388.7112044485 steps=  672 RMS= 0.84997E-03 Markov E=    -404.7418736     t=   555037.0
Qu     134817 E=     -395.6080357981 steps=  659 RMS= 0.98516E-03 Markov E=    -404.7418736     t=   555039.6
Qu     134818 E=     -402.9449820412 steps=  432 RMS= 0.85698E-03 Markov E=    -404.7418736     t=   555041.0
Qu     134819 E=     -384.7870633636 steps=  706 RMS= 0.93363E-03 Markov E=    -404.7418736     t=   555043.9
Qu     134820 E=     -392.9288289767 steps=  501 RMS= 0.92699E-03 Markov E=    -404.7418736     t=   555045.6
Qu     134821 E=     -374.8691723220 steps=  619 RMS= 0.90958E-03 Markov E=    -404.7418736     t=   555047.9
Qu     134822 E=     -399.1619452359 steps=  359 RMS= 0.98930E-03 Markov E=    -404.7418736     t=   555048.9
Qu     134823 E=     -395.3267639004 steps=  544 RMS= 0.58184E-03 Markov E=    -404.7418736     t=   555050.9
Qu     134824 E=     -396.0484037560 steps=  532 RMS= 0.92241E-03 Markov E=    -404.7418736     t=   555052.8
Qu     134825 E=     -398.0563343560 steps=  677 RMS= 0.74153E-03 Markov E=    -404.7418736     t=   555055.5
Qu     134826 E=     -389.3053285309 steps=  565 RMS= 0.80927E-03 Markov E=    -404.7418736     t=   555057.6
Qu     134827 E=     -404.7418733626 steps=  428 RMS= 0.97947E-03 Markov E=    -404.7418736     t=   555058.9
Qu     134828 E=     -397.9229738620 steps=  852 RMS= 0.78379E-03 Markov E=    -404.7418734     t=   555062.6
Qu     134829 E=     -392.9288138253 steps=  439 RMS= 0.72734E-03 Markov E=    -404.7418734     t=   555064.0
Qu     134830 E=     -394.2466222388 steps=  493 RMS= 0.99827E-03 Markov E=    -404.7418734     t=   555065.6
Qu     134831 E=     3294.4665750554 steps=  862 RMS= 0.85144E-03 Markov E=    -404.7418734     t=   555069.2
Qu     134832 E=     -380.8925344305 steps=  951 RMS= 0.99807E-03 Markov E=    -404.7418734     t=   555073.4
Qu     134833 E=     -393.2374618794 steps=  534 RMS= 0.96360E-03 Markov E=    -404.7418734     t=   555075.3
WARNING - Quench  134834  did not converge
Qu     134834 E=  1008611.2128900490 steps=10000 RMS= 0.12712     Markov E=    -404.7418734     t=   555132.2
Qu     134835 E=     -371.0196901133 steps=  839 RMS= 0.92224E-03 Markov E=    -404.7418734     t=   555135.8
Qu     134836 E=     -389.7280572961 steps=  923 RMS= 0.75699E-03 Markov E=    -404.7418734     t=   555139.8
Qu     134837 E=     -404.7418859032 steps=  565 RMS= 0.99036E-03 Markov E=    -404.7418734     t=   555141.9
Qu     134838 E=     -397.9229716555 steps=  817 RMS= 0.79816E-03 Markov E=    -404.7418859     t=   555145.4
Qu     134839 E=     2101.7963396473 steps=  718 RMS= 0.93123E-03 Markov E=    -404.7418859     t=   555148.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134840  did not converge
Qu     134840 E=   947257.4725808258 steps= 8537 RMS= 0.20957E-01 Markov E=    -404.7418859     t=   555195.8
Qu     134841 E=     -398.8344971610 steps=  399 RMS= 0.99119E-03 Markov E=    -404.7418859     t=   555197.0
Qu     134842 E=     -387.3980602603 steps=  498 RMS= 0.99640E-03 Markov E=    -404.7418859     t=   555198.7
Qu     134843 E=     -392.6653271395 steps=  475 RMS= 0.82473E-03 Markov E=    -404.7418859     t=   555200.3
Qu     134844 E=     -384.3946336492 steps=  813 RMS= 0.52809E-03 Markov E=    -404.7418859     t=   555203.7
Qu     134845 E=     -386.9913516795 steps=  914 RMS= 0.99076E-03 Markov E=    -404.7418859     t=   555207.5
Qu     134846 E=     -392.9287791949 steps=  448 RMS= 0.88330E-03 Markov E=    -404.7418859     t=   555208.9
Qu     134847 E=     -397.9229678729 steps=  613 RMS= 0.86911E-03 Markov E=    -404.7418859     t=   555211.3
Qu     134848 E=     -383.7698948997 steps=  751 RMS= 0.98672E-03 Markov E=    -404.7418859     t=   555214.4
Qu     134849 E=     -379.1449633995 steps=  678 RMS= 0.95028E-03 Markov E=    -404.7418859     t=   555217.0
Qu     134850 E=     -395.2698919927 steps=  961 RMS= 0.88986E-03 Markov E=    -404.7418859     t=   555221.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     134851 E=     -398.8344994540 steps=  610 RMS= 0.86563E-03 Markov E=    -404.7418859     t=   555223.5
WARNING - Quench  134852  did not converge
Qu     134852 E=   947253.8103002862 steps=10000 RMS= 0.37190     Markov E=    -404.7418859     t=   555279.0
Qu     134853 E=     -393.0111981875 steps=  716 RMS= 0.97116E-03 Markov E=    -404.7418859     t=   555281.8
Qu     134854 E=     -382.9368489921 steps= 1161 RMS= 0.87761E-03 Markov E=    -404.7418859     t=   555287.0
Qu     134855 E=     -389.2652809751 steps=  832 RMS= 0.83282E-03 Markov E=    -404.7418859     t=   555290.4
Qu     134856 E=     -394.0975935604 steps=  511 RMS= 0.83126E-03 Markov E=    -404.7418859     t=   555292.2
Qu     134857 E=     -386.9912133173 steps=  797 RMS= 0.90320E-03 Markov E=    -404.7418859     t=   555295.4
Qu     134858 E=     -397.9229528755 steps=  798 RMS= 0.99905E-03 Markov E=    -404.7418859     t=   555298.7
Qu     134859 E=     -393.0690232498 steps=  335 RMS= 0.92730E-03 Markov E=    -404.7418859     t=   555299.6
Qu     134860 E=     -400.4650485617 steps=  384 RMS= 0.83617E-03 Markov E=    -404.7418859     t=   555300.8
Qu     134861 E=     -404.6143106377 steps=  330 RMS= 0.87637E-03 Markov E=    -404.7418859     t=   555301.7
Qu     134862 E=     -404.6143173153 steps=  395 RMS= 0.95664E-03 Markov E=    -404.6143106     t=   555302.9
Qu     134863 E=     -377.4188143841 steps=  793 RMS= 0.86385E-03 Markov E=    -404.6143173     t=   555306.0
Qu     134864 E=     -399.0159633771 steps=  325 RMS= 0.96923E-03 Markov E=    -404.6143173     t=   555306.8
Qu     134865 E=     -390.2152896299 steps=  518 RMS= 0.93045E-03 Markov E=    -404.6143173     t=   555308.6
Qu     134866 E=     -396.2022839918 steps=  670 RMS= 0.73985E-03 Markov E=    -404.6143173     t=   555311.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134867  did not converge
Qu     134867 E=   414055.5402493261 steps= 4368 RMS= 0.33760E-02 Markov E=    -404.6143173     t=   555334.7
WARNING - Quench  134868  did not converge
Qu     134868 E=   978014.4008928495 steps=10000 RMS= 0.47049E-01 Markov E=    -404.6143173     t=   555390.2
Qu     134869 E=     -398.6012895627 steps=  447 RMS= 0.93098E-03 Markov E=    -404.6143173     t=   555391.7
Qu     134870 E=     -393.5567094595 steps=  629 RMS= 0.79546E-03 Markov E=    -404.6143173     t=   555394.1
Qu     134871 E=     -396.4805090428 steps=  717 RMS= 0.75994E-03 Markov E=    -404.6143173     t=   555397.0
Qu     134872 E=     3275.2262946516 steps=  652 RMS= 0.96231E-03 Markov E=    -404.6143173     t=   555399.6
Qu     134873 E=     -399.8987416126 steps=  330 RMS= 0.94937E-03 Markov E=    -404.6143173     t=   555400.5
Qu     134874 E=     -388.1932881719 steps= 1053 RMS= 0.70652E-03 Markov E=    -404.6143173     t=   555405.2
Qu     134875 E=     -388.4212096830 steps=  468 RMS= 0.93866E-03 Markov E=    -404.6143173     t=   555406.7
Qu     134876 E=     -396.8441510952 steps=  972 RMS= 0.49793E-03 Markov E=    -404.6143173     t=   555411.0
Qu     134877 E=     -388.6083716029 steps=  592 RMS= 0.77047E-03 Markov E=    -404.6143173     t=   555413.1
Qu     134878 E=     -404.6143211466 steps=  421 RMS= 0.99876E-03 Markov E=    -404.6143173     t=   555414.4
Qu     134879 E=     -386.8435568401 steps=  676 RMS= 0.58748E-03 Markov E=    -404.6143211     t=   555417.0
Qu     134880 E=     -404.6143163194 steps=  335 RMS= 0.99793E-03 Markov E=    -404.6143211     t=   555417.9
Qu     134881 E=     -392.9587317240 steps=  513 RMS= 0.89848E-03 Markov E=    -404.6143163     t=   555419.7
Qu     134882 E=     -404.6143121904 steps=  379 RMS= 0.94546E-03 Markov E=    -404.6143163     t=   555420.8
Qu     134883 E=     -384.5602820790 steps=  975 RMS= 0.98058E-03 Markov E=    -404.6143122     t=   555424.9
Qu     134884 E=     -404.6142991525 steps=  436 RMS= 0.93651E-03 Markov E=    -404.6143122     t=   555426.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134885  did not converge
Qu     134885 E=   562117.8600439094 steps= 4292 RMS= 0.56372E-02 Markov E=    -404.6142992     t=   555449.8
Qu     134886 E=     -387.7845764675 steps=  596 RMS= 0.81714E-03 Markov E=    -404.6142992     t=   555452.0
Qu     134887 E=     -392.4438771913 steps=  412 RMS= 0.84361E-03 Markov E=    -404.6142992     t=   555453.3
Qu     134888 E=     -392.4438442445 steps=  475 RMS= 0.95783E-03 Markov E=    -404.6142992     t=   555454.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134889  did not converge
Qu     134889 E=   415779.1624205696 steps= 5432 RMS= 0.23209E-02 Markov E=    -404.6142992     t=   555484.9
Qu     134890 E=     -389.5984129393 steps=  695 RMS= 0.80840E-03 Markov E=    -404.6142992     t=   555487.7
Qu     134891 E=     -392.9287782033 steps=  615 RMS= 0.78559E-03 Markov E=    -404.6142992     t=   555490.1
Qu     134892 E=     -397.3711809153 steps=  883 RMS= 0.89647E-03 Markov E=    -404.6142992     t=   555493.9
Qu     134893 E=     -395.3810222049 steps=  342 RMS= 0.95707E-03 Markov E=    -404.6142992     t=   555494.9
Qu     134894 E=     -404.9197055956 steps=  347 RMS= 0.98538E-03 Markov E=    -404.6142992     t=   555495.9
Qu     134895 E=     -384.5882508483 steps=  652 RMS= 0.82237E-03 Markov E=    -404.9197056     t=   555498.3
Qu     134896 E=     -388.9572880039 steps=  689 RMS= 0.87347E-03 Markov E=    -404.9197056     t=   555501.1
Qu     134897 E=     -389.5122957269 steps=  760 RMS= 0.62166E-03 Markov E=    -404.9197056     t=   555504.2
Qu     134898 E=     -404.9197140983 steps=  370 RMS= 0.93360E-03 Markov E=    -404.9197056     t=   555505.2
Qu     134899 E=     -402.3365566853 steps=  394 RMS= 0.88123E-03 Markov E=    -404.9197141     t=   555506.4
Qu     134900 E=     -398.9060962250 steps=  591 RMS= 0.96286E-03 Markov E=    -404.9197141     t=   555508.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     134901 E=     -404.9197076805 steps=  457 RMS= 0.96234E-03 Markov E=    -404.9197141     t=   555510.2
Qu     134902 E=     -394.7943521203 steps=  337 RMS= 0.98472E-03 Markov E=    -404.9197077     t=   555511.1
Qu     134903 E=     -399.7042558427 steps=  749 RMS= 0.79872E-03 Markov E=    -404.9197077     t=   555514.2
Qu     134904 E=     -404.9197236743 steps=  448 RMS= 0.86004E-03 Markov E=    -404.9197077     t=   555515.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134905  did not converge
Qu     134905 E=     -387.9068733676 steps=  992 RMS= 0.19196E-01 Markov E=    -404.9197237     t=   555519.9
Qu     134906 E=     -404.9197140574 steps=  404 RMS= 0.92920E-03 Markov E=    -404.9197237     t=   555521.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134907  did not converge
Qu     134907 E=     -376.6636267548 steps=  994 RMS= 0.15553E-02 Markov E=    -404.9197141     t=   555525.6
Qu     134908 E=     -395.2520104588 steps=  466 RMS= 0.92516E-03 Markov E=    -404.9197141     t=   555527.1
Qu     134909 E=     -392.7598914439 steps=  405 RMS= 0.95818E-03 Markov E=    -404.9197141     t=   555528.3
Qu     134910 E=     -391.3914639248 steps=  645 RMS= 0.81106E-03 Markov E=    -404.9197141     t=   555530.8
Qu     134911 E=     -388.4081410892 steps=  478 RMS= 0.64835E-03 Markov E=    -404.9197141     t=   555532.3
Qu     134912 E=     -404.9197309166 steps=  472 RMS= 0.99733E-03 Markov E=    -404.9197141     t=   555533.9
Qu     134913 E=     -404.9197171938 steps=  422 RMS= 0.91433E-03 Markov E=    -404.9197309     t=   555535.2
Qu     134914 E=     -398.8500550873 steps=  441 RMS= 0.96061E-03 Markov E=    -404.9197172     t=   555536.6
Qu     134915 E=     -393.4941428252 steps=  504 RMS= 0.85006E-03 Markov E=    -404.9197172     t=   555538.3
Qu     134916 E=     -384.8763810266 steps=  743 RMS= 0.90261E-03 Markov E=    -404.9197172     t=   555541.2
Qu     134917 E=     -389.2575254003 steps=  916 RMS= 0.75510E-03 Markov E=    -404.9197172     t=   555545.1
Qu     134918 E=     -404.9197074299 steps=  476 RMS= 0.99945E-03 Markov E=    -404.9197172     t=   555546.7
Qu     134919 E=     -394.9614688405 steps=  563 RMS= 0.85911E-03 Markov E=    -404.9197074     t=   555548.7
Qu     134920 E=     -391.5741078330 steps=  890 RMS= 0.88303E-03 Markov E=    -404.9197074     t=   555552.5
Qu     134921 E=     -395.9337972527 steps= 1003 RMS= 0.93695E-03 Markov E=    -404.9197074     t=   555557.0
Qu     134922 E=     -404.9197125806 steps=  465 RMS= 0.98602E-03 Markov E=    -404.9197074     t=   555558.6
Qu     134923 E=     -400.2055427243 steps=  399 RMS= 0.97844E-03 Markov E=    -404.9197126     t=   555559.8
Qu     134924 E=     -385.9433595492 steps=  749 RMS= 0.76056E-03 Markov E=    -404.9197126     t=   555562.8
Qu     134925 E=     -386.2229989942 steps=  790 RMS= 0.71568E-03 Markov E=    -404.9197126     t=   555566.0
Qu     134926 E=     -404.9197100747 steps=  376 RMS= 0.63718E-03 Markov E=    -404.9197126     t=   555567.1
Qu     134927 E=     -385.1661245741 steps=  556 RMS= 0.93530E-03 Markov E=    -404.9197101     t=   555569.1
Qu     134928 E=     -386.5071571306 steps=  890 RMS= 0.90493E-03 Markov E=    -404.9197101     t=   555572.8
Qu     134929 E=     -393.0032037050 steps=  782 RMS= 0.67815E-03 Markov E=    -404.9197101     t=   555576.1
Qu     134930 E=     -392.8490481667 steps=  732 RMS= 0.73283E-03 Markov E=    -404.9197101     t=   555579.1
Qu     134931 E=     -384.9150385406 steps=  938 RMS= 0.97220E-03 Markov E=    -404.9197101     t=   555583.1
Qu     134932 E=     -386.0771869470 steps=  582 RMS= 0.90307E-03 Markov E=    -404.9197101     t=   555585.3
Qu     134933 E=     -404.9197181100 steps=  458 RMS= 0.99037E-03 Markov E=    -404.9197101     t=   555586.8
Qu     134934 E=     -398.5515761127 steps=  370 RMS= 0.97879E-03 Markov E=    -404.9197181     t=   555587.8
Qu     134935 E=     -392.7598811048 steps=  518 RMS= 0.99351E-03 Markov E=    -404.9197181     t=   555589.6
Qu     134936 E=     -399.3456648388 steps=  358 RMS= 0.90048E-03 Markov E=    -404.9197181     t=   555590.6
Qu     134937 E=     -398.8141221453 steps=  493 RMS= 0.86821E-03 Markov E=    -404.9197181     t=   555592.3
Qu     134938 E=     -404.9197196947 steps=  418 RMS= 0.95991E-03 Markov E=    -404.9197181     t=   555593.6
Qu     134939 E=     -390.5929542460 steps=  532 RMS= 0.75600E-03 Markov E=    -404.9197197     t=   555595.4
Qu     134940 E=     3272.4235683507 steps= 1039 RMS= 0.83587E-03 Markov E=    -404.9197197     t=   555600.0
Qu     134941 E=     -378.9140372953 steps=  664 RMS= 0.75969E-03 Markov E=    -404.9197197     t=   555602.6
Qu     134942 E=     -399.3456770366 steps=  355 RMS= 0.95907E-03 Markov E=    -404.9197197     t=   555603.6
Qu     134943 E=     -392.8491758958 steps=  683 RMS= 0.84068E-03 Markov E=    -404.9197197     t=   555606.3
Qu     134944 E=     -397.9335756605 steps=  505 RMS= 0.96868E-03 Markov E=    -404.9197197     t=   555608.1
Qu     134945 E=     -395.0678261303 steps=  661 RMS= 0.87592E-03 Markov E=    -404.9197197     t=   555610.7
Qu     134946 E=     -389.7524942192 steps=  381 RMS= 0.89544E-03 Markov E=    -404.9197197     t=   555611.8
Qu     134947 E=     -400.0598198138 steps=  413 RMS= 0.95466E-03 Markov E=    -404.9197197     t=   555613.1
Qu     134948 E=     -392.7595888007 steps=  690 RMS= 0.81628E-03 Markov E=    -404.9197197     t=   555615.9
Qu     134949 E=     -403.5462180433 steps=  485 RMS= 0.96798E-03 Markov E=    -404.9197197     t=   555617.5
Qu     134950 E=     -392.7598688023 steps=  516 RMS= 0.96851E-03 Markov E=    -404.9197197     t=   555619.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     134951 E=     -400.1641401728 steps=  688 RMS= 0.84072E-03 Markov E=    -404.9197197     t=   555622.0
Qu     134952 E=     -390.4113698368 steps=  645 RMS= 0.62832E-03 Markov E=    -404.9197197     t=   555624.5
Qu     134953 E=     -404.9196921181 steps=  453 RMS= 0.95236E-03 Markov E=    -404.9197197     t=   555626.0
Qu     134954 E=     -404.9197173543 steps=  417 RMS= 0.91424E-03 Markov E=    -404.9196921     t=   555627.3
Qu     134955 E=     -399.3456892414 steps=  431 RMS= 0.91046E-03 Markov E=    -404.9197174     t=   555628.6
Qu     134956 E=     -379.4869872171 steps=  691 RMS= 0.88498E-03 Markov E=    -404.9197174     t=   555631.3
Qu     134957 E=     -400.6055397160 steps=  687 RMS= 0.91150E-03 Markov E=    -404.9197174     t=   555634.1
Qu     134958 E=     -404.9197188508 steps=  498 RMS= 0.93957E-03 Markov E=    -404.9197174     t=   555635.8
Qu     134959 E=     -399.3456729344 steps=  380 RMS= 0.92885E-03 Markov E=    -404.9197189     t=   555636.9
Qu     134960 E=     -390.3855304898 steps=  550 RMS= 0.92866E-03 Markov E=    -404.9197189     t=   555638.8
Qu     134961 E=     -404.9197084028 steps=  383 RMS= 0.87912E-03 Markov E=    -404.9197189     t=   555639.9
Qu     134962 E=     -395.3597107174 steps=  608 RMS= 0.90458E-03 Markov E=    -404.9197084     t=   555642.2
Qu     134963 E=     -398.8141193296 steps=  416 RMS= 0.85109E-03 Markov E=    -404.9197084     t=   555643.5
Qu     134964 E=     -398.8141088801 steps=  412 RMS= 0.97029E-03 Markov E=    -404.9197084     t=   555644.8
Qu     134965 E=     -391.3115280915 steps=  701 RMS= 0.97130E-03 Markov E=    -404.9197084     t=   555647.5
Qu     134966 E=     -390.5395091813 steps=  782 RMS= 0.75569E-03 Markov E=    -404.9197084     t=   555650.7
Qu     134967 E=     -390.9161495105 steps=  546 RMS= 0.96621E-03 Markov E=    -404.9197084     t=   555652.6
Qu     134968 E=     -394.3245257753 steps=  648 RMS= 0.84053E-03 Markov E=    -404.9197084     t=   555655.2
Qu     134969 E=     -400.0920625738 steps=  530 RMS= 0.95447E-03 Markov E=    -404.9197084     t=   555657.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134970  did not converge
Qu     134970 E=   414060.8552584006 steps= 5079 RMS= 0.66499E-02 Markov E=    -404.9197084     t=   555684.6
Qu     134971 E=     -400.2055449775 steps=  349 RMS= 0.94725E-03 Markov E=    -404.9197084     t=   555685.6
Qu     134972 E=     -404.9197102426 steps=  826 RMS= 0.95060E-03 Markov E=    -404.9197084     t=   555689.2
Qu     134973 E=     -398.9412326210 steps=  725 RMS= 0.85262E-03 Markov E=    -404.9197102     t=   555692.1
Qu     134974 E=     -404.9196967401 steps=  356 RMS= 0.89790E-03 Markov E=    -404.9197102     t=   555693.1
Qu     134975 E=     -404.9197005729 steps=  359 RMS= 0.92530E-03 Markov E=    -404.9196967     t=   555694.1
Qu     134976 E=     -398.6533472929 steps=  425 RMS= 0.74807E-03 Markov E=    -404.9197006     t=   555695.5
Qu     134977 E=     -382.4499067834 steps=  710 RMS= 0.58675E-03 Markov E=    -404.9197006     t=   555698.2
Qu     134978 E=     -404.9197164843 steps=  604 RMS= 0.88294E-03 Markov E=    -404.9197006     t=   555700.5
Qu     134979 E=     -378.5466918925 steps=  695 RMS= 0.91709E-03 Markov E=    -404.9197165     t=   555703.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134980  did not converge
Qu     134980 E=     2099.1789796364 steps=  976 RMS= 0.19567E-01 Markov E=    -404.9197165     t=   555707.8
Qu     134981 E=     -404.9197161750 steps= 1007 RMS= 0.80895E-03 Markov E=    -404.9197165     t=   555712.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134982  did not converge
Qu     134982 E=  1465689.5685098810 steps= 6842 RMS= 0.14259E-01 Markov E=    -404.9197162     t=   555750.8
Qu     134983 E=     -404.9197035881 steps=  325 RMS= 0.81800E-03 Markov E=    -404.9197162     t=   555751.7
Qu     134984 E=     -405.1051322195 steps=  587 RMS= 0.95014E-03 Markov E=    -404.9197036     t=   555753.9
Qu     134985 E=     -395.3597811654 steps= 1027 RMS= 0.88225E-03 Markov E=    -405.1051322     t=   555758.5
Qu     134986 E=     -393.3318920751 steps=  489 RMS= 0.85193E-03 Markov E=    -405.1051322     t=   555760.2
Qu     134987 E=     -405.1051087398 steps=  611 RMS= 0.95763E-03 Markov E=    -405.1051322     t=   555762.6
Qu     134988 E=     -405.1050994454 steps=  412 RMS= 0.99203E-03 Markov E=    -405.1051087     t=   555763.9
Qu     134989 E=     -386.8963890867 steps=  735 RMS= 0.93875E-03 Markov E=    -405.1050994     t=   555766.8
Qu     134990 E=     -393.3278578136 steps=  508 RMS= 0.95354E-03 Markov E=    -405.1050994     t=   555768.5
Qu     134991 E=     -398.5960458321 steps=  608 RMS= 0.99534E-03 Markov E=    -405.1050994     t=   555770.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  134992  did not converge
Qu     134992 E=  4767009.7921132200 steps= 4290 RMS= 0.13294     Markov E=    -405.1050994     t=   555794.4
Qu     134993 E=     -390.0979649911 steps=  509 RMS= 0.96283E-03 Markov E=    -405.1050994     t=   555796.1
Qu     134994 E=     -405.1051112564 steps=  407 RMS= 0.77639E-03 Markov E=    -405.1050994     t=   555797.4
Qu     134995 E=     -405.1051257826 steps=  449 RMS= 0.88987E-03 Markov E=    -405.1051113     t=   555798.8
Qu     134996 E=     -391.4810073956 steps=  622 RMS= 0.95924E-03 Markov E=    -405.1051258     t=   555801.2
Qu     134997 E=     -400.8983823423 steps=  578 RMS= 0.97550E-03 Markov E=    -405.1051258     t=   555803.4
Qu     134998 E=     -393.3318847490 steps=  543 RMS= 0.94139E-03 Markov E=    -405.1051258     t=   555805.4
Qu     134999 E=     -396.8375160105 steps=  394 RMS= 0.96401E-03 Markov E=    -405.1051258     t=   555806.6
Qu     135000 E=     -405.1051315012 steps=  440 RMS= 0.90542E-03 Markov E=    -405.1051258     t=   555808.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     135001 E=     -400.7275890204 steps=  439 RMS= 0.69566E-03 Markov E=    -405.1051315     t=   555809.4
Qu     135002 E=     -400.4345644431 steps=  432 RMS= 0.93920E-03 Markov E=    -405.1051315     t=   555810.8
Qu     135003 E=     -372.6931272939 steps=  649 RMS= 0.84242E-03 Markov E=    -405.1051315     t=   555813.3
Qu     135004 E=     -400.1640055265 steps=  668 RMS= 0.97226E-03 Markov E=    -405.1051315     t=   555815.9
Qu     135005 E=     -400.1640915422 steps=  692 RMS= 0.86436E-03 Markov E=    -405.1051315     t=   555818.7
Qu     135006 E=     -393.3281928636 steps=  642 RMS= 0.99006E-03 Markov E=    -405.1051315     t=   555821.2
Qu     135007 E=     -404.4620119121 steps=  799 RMS= 0.82948E-03 Markov E=    -405.1051315     t=   555824.6
Qu     135008 E=     -387.4332494248 steps=  740 RMS= 0.61708E-03 Markov E=    -405.1051315     t=   555827.7
Qu     135009 E=     -405.1051322298 steps=  454 RMS= 0.99112E-03 Markov E=    -405.1051315     t=   555829.1
Qu     135010 E=     -402.5137779885 steps=  596 RMS= 0.92038E-03 Markov E=    -405.1051322     t=   555831.3
Qu     135011 E=     -384.9425667337 steps=  588 RMS= 0.88418E-03 Markov E=    -405.1051322     t=   555833.5
Qu     135012 E=     -390.2314856464 steps=  734 RMS= 0.92464E-03 Markov E=    -405.1051322     t=   555836.3
Qu     135013 E=     -405.1051131608 steps=  364 RMS= 0.90563E-03 Markov E=    -405.1051322     t=   555837.4
Qu     135014 E=     -389.9289874915 steps=  939 RMS= 0.63746E-03 Markov E=    -405.1051132     t=   555841.5
Qu     135015 E=     -390.7424655775 steps=  385 RMS= 0.89273E-03 Markov E=    -405.1051132     t=   555842.6
Qu     135016 E=     -391.6822547892 steps=  569 RMS= 0.92202E-03 Markov E=    -405.1051132     t=   555844.7
Qu     135017 E=     -387.5715682667 steps=  818 RMS= 0.87503E-03 Markov E=    -405.1051132     t=   555848.2
Qu     135018 E=     -395.9729727311 steps=  421 RMS= 0.99287E-03 Markov E=    -405.1051132     t=   555849.5
Qu     135019 E=     -393.3650626411 steps=  524 RMS= 0.94907E-03 Markov E=    -405.1051132     t=   555851.3
Qu     135020 E=     -385.0088762856 steps=  509 RMS= 0.86183E-03 Markov E=    -405.1051132     t=   555853.0
Qu     135021 E=     -399.2426112518 steps=  432 RMS= 0.97792E-03 Markov E=    -405.1051132     t=   555854.4
Qu     135022 E=     -388.1615141931 steps=  604 RMS= 0.83833E-03 Markov E=    -405.1051132     t=   555856.6
Qu     135023 E=     -386.8964091488 steps=  797 RMS= 0.99487E-03 Markov E=    -405.1051132     t=   555859.8
Qu     135024 E=     -391.2622682235 steps=  562 RMS= 0.94526E-03 Markov E=    -405.1051132     t=   555861.9
Qu     135025 E=     -385.0333343070 steps=  791 RMS= 0.97942E-03 Markov E=    -405.1051132     t=   555865.1
Qu     135026 E=     -405.1050717926 steps=  571 RMS= 0.77452E-03 Markov E=    -405.1051132     t=   555867.3
Qu     135027 E=     -385.9540815920 steps=  686 RMS= 0.99600E-03 Markov E=    -405.1050718     t=   555870.0
Qu     135028 E=     -405.1051175958 steps=  463 RMS= 0.90725E-03 Markov E=    -405.1050718     t=   555871.6
Qu     135029 E=     -387.6282767060 steps=  936 RMS= 0.86671E-03 Markov E=    -405.1051176     t=   555875.6
Qu     135030 E=     -383.0004186891 steps=  959 RMS= 0.88776E-03 Markov E=    -405.1051176     t=   555880.0
Qu     135031 E=     -399.3897837301 steps=  429 RMS= 0.80754E-03 Markov E=    -405.1051176     t=   555881.3
Qu     135032 E=     -393.3317794831 steps=  614 RMS= 0.99860E-03 Markov E=    -405.1051176     t=   555883.7
Qu     135033 E=     -395.9720226886 steps=  484 RMS= 0.98420E-03 Markov E=    -405.1051176     t=   555885.3
Qu     135034 E=     -389.0017101730 steps=  747 RMS= 0.85712E-03 Markov E=    -405.1051176     t=   555888.3
Qu     135035 E=     -405.1051234951 steps=  633 RMS= 0.81801E-03 Markov E=    -405.1051176     t=   555890.8
Qu     135036 E=     -392.1908970408 steps=  909 RMS= 0.97436E-03 Markov E=    -405.1051235     t=   555894.8
Qu     135037 E=     -405.1050639565 steps=  687 RMS= 0.88711E-03 Markov E=    -405.1051235     t=   555897.5
Qu     135038 E=     -383.0650794894 steps=  901 RMS= 0.87149E-03 Markov E=    -405.1050640     t=   555901.3
Qu     135039 E=     -394.1332369948 steps=  664 RMS= 0.97890E-03 Markov E=    -405.1050640     t=   555903.9
Qu     135040 E=     -400.2950303988 steps=  466 RMS= 0.98653E-03 Markov E=    -405.1050640     t=   555905.4
Qu     135041 E=     -398.2104851904 steps=  664 RMS= 0.56446E-03 Markov E=    -405.1050640     t=   555908.0
Qu     135042 E=     -395.8534056092 steps=  776 RMS= 0.85101E-03 Markov E=    -405.1050640     t=   555911.2
Qu     135043 E=     -383.5062079059 steps=  884 RMS= 0.67752E-03 Markov E=    -405.1050640     t=   555914.9
Qu     135044 E=     -377.4507079886 steps=  572 RMS= 0.85843E-03 Markov E=    -405.1050640     t=   555917.0
Qu     135045 E=     -405.1051255376 steps=  571 RMS= 0.96141E-03 Markov E=    -405.1050640     t=   555919.1
Qu     135046 E=     -393.3318815794 steps=  484 RMS= 0.61327E-03 Markov E=    -405.1051255     t=   555920.7
Qu     135047 E=     -405.1051288850 steps=  398 RMS= 0.77047E-03 Markov E=    -405.1051255     t=   555921.9
Qu     135048 E=     -375.9628978957 steps=  882 RMS= 0.88194E-03 Markov E=    -405.1051289     t=   555925.5
Qu     135049 E=     -400.1642440018 steps=  642 RMS= 0.92614E-03 Markov E=    -405.1051289     t=   555928.0
Qu     135050 E=     -405.1051163470 steps=  392 RMS= 0.78180E-03 Markov E=    -405.1051289     t=   555929.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     135051 E=     -400.2162065368 steps=  617 RMS= 0.91904E-03 Markov E=    -405.1051163     t=   555931.6
Qu     135052 E=     -405.1051131435 steps=  402 RMS= 0.90808E-03 Markov E=    -405.1051163     t=   555932.8
Qu     135053 E=     -405.1051002936 steps=  419 RMS= 0.86854E-03 Markov E=    -405.1051131     t=   555934.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135054  did not converge
Qu     135054 E=     -387.9003854376 steps=  993 RMS= 0.42942E-01 Markov E=    -405.1051003     t=   555938.5
Qu     135055 E=     -395.7211323495 steps=  559 RMS= 0.85651E-03 Markov E=    -405.1051003     t=   555940.6
Qu     135056 E=     -392.1093916914 steps=  592 RMS= 0.89818E-03 Markov E=    -395.7211323     t=   555942.8
Qu     135057 E=     -391.1524802668 steps=  552 RMS= 0.90279E-03 Markov E=    -395.7211323     t=   555944.8
Qu     135058 E=     -398.9412247697 steps=  664 RMS= 0.74778E-03 Markov E=    -395.7211323     t=   555947.4
Qu     135059 E=     -395.1209694003 steps=  773 RMS= 0.68515E-03 Markov E=    -398.9412248     t=   555950.6
Qu     135060 E=     -398.9412224752 steps=  411 RMS= 0.96328E-03 Markov E=    -398.9412248     t=   555951.9
Qu     135061 E=     -395.5585179582 steps=  567 RMS= 0.94973E-03 Markov E=    -398.9412225     t=   555953.9
Qu     135062 E=     -398.9412409285 steps=  488 RMS= 0.99947E-03 Markov E=    -398.9412225     t=   555955.6
Qu     135063 E=     -397.8444626742 steps=  512 RMS= 0.84915E-03 Markov E=    -398.9412409     t=   555957.3
Qu     135064 E=     -384.9694956126 steps=  819 RMS= 0.95735E-03 Markov E=    -397.8444627     t=   555960.7
Qu     135065 E=     -394.2068247024 steps=  711 RMS= 0.91770E-03 Markov E=    -397.8444627     t=   555963.6
Qu     135066 E=     -399.9213205709 steps=  606 RMS= 0.87735E-03 Markov E=    -397.8444627     t=   555965.9
Qu     135067 E=     -393.6378968928 steps=  523 RMS= 0.93020E-03 Markov E=    -399.9213206     t=   555967.8
Qu     135068 E=     -397.0605746991 steps=  573 RMS= 0.98824E-03 Markov E=    -399.9213206     t=   555969.9
Qu     135069 E=     -398.2490290230 steps=  558 RMS= 0.98475E-03 Markov E=    -399.9213206     t=   555971.9
Qu     135070 E=     -398.0285258809 steps=  681 RMS= 0.87364E-03 Markov E=    -399.9213206     t=   555974.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135071  did not converge
Qu     135071 E=     -395.3792259715 steps=  988 RMS= 0.12009     Markov E=    -399.9213206     t=   555979.1
Qu     135072 E=     -399.9212682620 steps=  311 RMS= 0.97051E-03 Markov E=    -399.9213206     t=   555980.0
Qu     135073 E=     -399.9213436232 steps=  833 RMS= 0.68157E-03 Markov E=    -399.9212683     t=   555983.5
Qu     135074 E=     -394.9999331810 steps=  446 RMS= 0.94709E-03 Markov E=    -399.9213436     t=   555984.9
Qu     135075 E=     -399.9213420948 steps= 1953 RMS= 0.88683E-03 Markov E=    -399.9213436     t=   555994.8
Qu     135076 E=     -399.9213395077 steps=  847 RMS= 0.78780E-03 Markov E=    -399.9213421     t=   555998.4
Qu     135077 E=     -397.0606062765 steps=  520 RMS= 0.96628E-03 Markov E=    -399.9213395     t=   556000.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135078  did not converge
Qu     135078 E=     -399.9374683832 steps=  980 RMS= 0.17466E-01 Markov E=    -397.0606063     t=   556004.6
Qu     135079 E=     -399.9212756942 steps=  430 RMS= 0.93387E-03 Markov E=    -399.9374684     t=   556006.0
Qu     135080 E=     -392.6503379992 steps=  904 RMS= 0.82699E-03 Markov E=    -399.9212757     t=   556009.9
Qu     135081 E=     -397.0361912360 steps=  887 RMS= 0.76343E-03 Markov E=    -399.9212757     t=   556013.8
Qu     135082 E=     -399.9213426527 steps=  842 RMS= 0.57702E-03 Markov E=    -399.9212757     t=   556017.4
Qu     135083 E=     -380.0451167843 steps=  757 RMS= 0.84361E-03 Markov E=    -399.9213427     t=   556020.4
Qu     135084 E=     -399.9212971346 steps=  526 RMS= 0.82414E-03 Markov E=    -399.9213427     t=   556022.3
Qu     135085 E=     -399.9212693822 steps=  475 RMS= 0.95826E-03 Markov E=    -399.9212971     t=   556023.8
Qu     135086 E=     -399.9213152942 steps=  412 RMS= 0.77032E-03 Markov E=    -399.9212694     t=   556025.1
Qu     135087 E=     -396.0216468822 steps=  840 RMS= 0.67251E-03 Markov E=    -399.9213153     t=   556028.7
Qu     135088 E=     -399.9225665231 steps=  873 RMS= 0.78129E-03 Markov E=    -399.9213153     t=   556032.5
Qu     135089 E=     -387.0835083815 steps=  835 RMS= 0.68564E-03 Markov E=    -399.9225665     t=   556035.9
Qu     135090 E=     -397.8009038298 steps=  469 RMS= 0.94379E-03 Markov E=    -399.9225665     t=   556037.5
Qu     135091 E=     -394.9999580438 steps=  734 RMS= 0.75355E-03 Markov E=    -397.8009038     t=   556040.4
Qu     135092 E=     -397.7343910972 steps=  648 RMS= 0.70295E-03 Markov E=    -397.8009038     t=   556043.0
Qu     135093 E=     -399.9205573053 steps=  910 RMS= 0.74479E-03 Markov E=    -397.8009038     t=   556046.9
Qu     135094 E=     -399.9213210906 steps=  560 RMS= 0.81896E-03 Markov E=    -399.9205573     t=   556048.9
Qu     135095 E=     -397.1230688531 steps=  895 RMS= 0.62367E-03 Markov E=    -399.9213211     t=   556052.6
Qu     135096 E=     -395.1082398631 steps=  580 RMS= 0.99432E-03 Markov E=    -399.9213211     t=   556054.8
Qu     135097 E=     -386.7653555279 steps=  589 RMS= 0.92449E-03 Markov E=    -399.9213211     t=   556057.0
Qu     135098 E=     -397.0590226831 steps=  749 RMS= 0.94784E-03 Markov E=    -399.9213211     t=   556060.1
Qu     135099 E=     -387.7385072573 steps=  513 RMS= 0.98344E-03 Markov E=    -399.9213211     t=   556061.7
Qu     135100 E=     -391.1326555258 steps=  587 RMS= 0.84983E-03 Markov E=    -399.9213211     t=   556063.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     135101 E=     -399.9213298647 steps=  765 RMS= 0.83715E-03 Markov E=    -399.9213211     t=   556067.1
Qu     135102 E=     -399.9213143484 steps=  461 RMS= 0.87838E-03 Markov E=    -399.9213299     t=   556068.6
Qu     135103 E=     -400.1083377087 steps=  770 RMS= 0.65006E-03 Markov E=    -399.9213143     t=   556071.8
Qu     135104 E=     -399.9213226390 steps=  730 RMS= 0.85618E-03 Markov E=    -400.1083377     t=   556074.8
Qu     135105 E=     -399.9213326802 steps=  739 RMS= 0.79641E-03 Markov E=    -399.9213226     t=   556077.8
Qu     135106 E=     -399.9213361497 steps=  540 RMS= 0.89022E-03 Markov E=    -399.9213327     t=   556079.8
Qu     135107 E=     -399.9213382025 steps=  663 RMS= 0.99230E-03 Markov E=    -399.9213361     t=   556082.4
Qu     135108 E=     -399.9213331359 steps=  441 RMS= 0.85385E-03 Markov E=    -399.9213382     t=   556083.8
Qu     135109 E=     -399.9212967752 steps=  381 RMS= 0.89410E-03 Markov E=    -399.9213331     t=   556084.9
Qu     135110 E=     -396.4332347994 steps=  738 RMS= 0.89010E-03 Markov E=    -399.9212968     t=   556088.0
Qu     135111 E=     -397.5039000051 steps=  517 RMS= 0.92269E-03 Markov E=    -399.9212968     t=   556089.8
Qu     135112 E=     -390.2939080979 steps=  445 RMS= 0.87418E-03 Markov E=    -399.9212968     t=   556091.2
Qu     135113 E=     -399.9213405052 steps=  743 RMS= 0.99930E-03 Markov E=    -399.9212968     t=   556094.3
Qu     135114 E=     -380.8056506024 steps=  877 RMS= 0.79172E-03 Markov E=    -399.9213405     t=   556097.8
Qu     135115 E=     -399.9213244158 steps=  460 RMS= 0.99841E-03 Markov E=    -399.9213405     t=   556099.3
Qu     135116 E=     -397.0616346505 steps=  728 RMS= 0.98276E-03 Markov E=    -399.9213244     t=   556102.3
Qu     135117 E=     -396.2265566817 steps=  654 RMS= 0.93040E-03 Markov E=    -399.9213244     t=   556104.9
Qu     135118 E=     -389.1205218510 steps=  566 RMS= 0.89395E-03 Markov E=    -399.9213244     t=   556106.9
Qu     135119 E=     -388.5073305739 steps=  517 RMS= 0.97157E-03 Markov E=    -399.9213244     t=   556108.7
Qu     135120 E=     -397.0612125391 steps=  664 RMS= 0.91592E-03 Markov E=    -399.9213244     t=   556111.3
Qu     135121 E=     -399.9213366379 steps=  534 RMS= 0.87364E-03 Markov E=    -399.9213244     t=   556113.2
Qu     135122 E=     -399.9213356096 steps=  778 RMS= 0.58128E-03 Markov E=    -399.9213366     t=   556116.4
Qu     135123 E=     -394.7160403572 steps=  413 RMS= 0.77000E-03 Markov E=    -399.9213356     t=   556117.7
Qu     135124 E=     -394.7719800707 steps=  794 RMS= 0.97343E-03 Markov E=    -399.9213356     t=   556121.0
Qu     135125 E=     -399.9213349083 steps=  766 RMS= 0.85050E-03 Markov E=    -399.9213356     t=   556124.1
Qu     135126 E=     -399.9212994204 steps=  487 RMS= 0.98995E-03 Markov E=    -399.9213349     t=   556125.7
Qu     135127 E=     -394.9999513495 steps=  439 RMS= 0.95862E-03 Markov E=    -399.9212994     t=   556127.1
Qu     135128 E=     -399.9213232269 steps=  737 RMS= 0.82106E-03 Markov E=    -399.9212994     t=   556130.0
Qu     135129 E=     -387.1416029194 steps=  670 RMS= 0.79415E-03 Markov E=    -399.9213232     t=   556132.5
Qu     135130 E=     -397.0605870863 steps=  700 RMS= 0.90580E-03 Markov E=    -399.9213232     t=   556135.3
Qu     135131 E=     -399.9212460116 steps=  422 RMS= 0.69939E-03 Markov E=    -399.9213232     t=   556136.6
Qu     135132 E=     -394.9999695766 steps=  480 RMS= 0.99653E-03 Markov E=    -399.9212460     t=   556138.2
Qu     135133 E=     -397.0608924680 steps=  680 RMS= 0.91171E-03 Markov E=    -399.9212460     t=   556140.9
Qu     135134 E=     -386.0706657966 steps=  972 RMS= 0.96155E-03 Markov E=    -399.9212460     t=   556145.0
WARNING - Quench  135135  did not converge
Qu     135135 E=  1056976.9254885730 steps=10000 RMS= 0.32866E-01 Markov E=    -399.9212460     t=   556200.4
Qu     135136 E=     -387.7385532076 steps=  459 RMS= 0.89554E-03 Markov E=    -399.9212460     t=   556201.8
Qu     135137 E=     -396.9702055051 steps=  677 RMS= 0.81984E-03 Markov E=    -399.9212460     t=   556204.5
Qu     135138 E=     -397.1146504474 steps=  806 RMS= 0.92105E-03 Markov E=    -399.9212460     t=   556207.9
Qu     135139 E=     -388.0805198405 steps=  829 RMS= 0.75977E-03 Markov E=    -399.9212460     t=   556211.2
Qu     135140 E=     -399.6182392572 steps=  670 RMS= 0.84308E-03 Markov E=    -399.9212460     t=   556213.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135141  did not converge
Qu     135141 E=   415751.6363559606 steps= 6360 RMS= 0.31871E-01 Markov E=    -399.6182393     t=   556249.0
Qu     135142 E=     -399.6182663709 steps=  398 RMS= 0.87103E-03 Markov E=    -399.6182393     t=   556250.2
Qu     135143 E=     -397.1516939872 steps=  459 RMS= 0.84517E-03 Markov E=    -399.6182664     t=   556251.6
Qu     135144 E=     -397.1516983539 steps=  394 RMS= 0.99192E-03 Markov E=    -397.1516940     t=   556252.8
Qu     135145 E=     -378.5649077273 steps=  698 RMS= 0.56954E-03 Markov E=    -397.1516984     t=   556255.5
Qu     135146 E=     -391.7670120942 steps=  726 RMS= 0.93575E-03 Markov E=    -397.1516984     t=   556258.4
Qu     135147 E=     -395.9503245561 steps=  999 RMS= 0.75888E-03 Markov E=    -397.1516984     t=   556262.8
Qu     135148 E=     -385.7639192326 steps=  657 RMS= 0.85040E-03 Markov E=    -397.1516984     t=   556265.3
Qu     135149 E=     -388.8961970738 steps=  405 RMS= 0.90519E-03 Markov E=    -397.1516984     t=   556266.5
Qu     135150 E=     -396.5973388370 steps=  630 RMS= 0.92812E-03 Markov E=    -397.1516984     t=   556268.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     135151 E=     -395.3319080357 steps=  420 RMS= 0.96716E-03 Markov E=    -396.5973388     t=   556270.2
Qu     135152 E=     -395.3932737773 steps=  465 RMS= 0.84201E-03 Markov E=    -396.5973388     t=   556271.7
Qu     135153 E=     -394.9857902436 steps=  728 RMS= 0.91688E-03 Markov E=    -395.3932738     t=   556274.6
Qu     135154 E=     -379.1095058527 steps=  421 RMS= 0.95724E-03 Markov E=    -394.9857902     t=   556275.9
Qu     135155 E=     -394.9858281593 steps=  593 RMS= 0.93501E-03 Markov E=    -394.9857902     t=   556278.0
Qu     135156 E=     -394.5354496145 steps=  569 RMS= 0.96736E-03 Markov E=    -394.9858282     t=   556280.1
Qu     135157 E=     -396.7337494644 steps=  609 RMS= 0.90755E-03 Markov E=    -394.9858282     t=   556282.4
Qu     135158 E=     -396.7285378457 steps=  460 RMS= 0.80016E-03 Markov E=    -396.7337495     t=   556283.9
Qu     135159 E=     -388.1434318575 steps=  526 RMS= 0.90598E-03 Markov E=    -396.7285378     t=   556285.7
Qu     135160 E=     2110.8441121227 steps=  705 RMS= 0.93264E-03 Markov E=    -396.7285378     t=   556288.4
Qu     135161 E=     -396.7285055372 steps=  425 RMS= 0.99053E-03 Markov E=    -396.7285378     t=   556289.7
Qu     135162 E=     -393.0856536295 steps=  849 RMS= 0.64285E-03 Markov E=    -396.7285055     t=   556293.3
Qu     135163 E=     -396.7285261005 steps=  483 RMS= 0.98017E-03 Markov E=    -396.7285055     t=   556294.9
Qu     135164 E=     -390.4956089896 steps=  549 RMS= 0.96183E-03 Markov E=    -396.7285261     t=   556296.8
Qu     135165 E=     -396.7285191664 steps=  426 RMS= 0.85887E-03 Markov E=    -396.7285261     t=   556298.1
Qu     135166 E=     -387.5233515398 steps=  856 RMS= 0.81042E-03 Markov E=    -396.7285192     t=   556301.7
Qu     135167 E=     -387.8105092536 steps=  682 RMS= 0.91459E-03 Markov E=    -396.7285192     t=   556304.3
Qu     135168 E=     -379.8502578101 steps=  679 RMS= 0.87570E-03 Markov E=    -396.7285192     t=   556306.9
Qu     135169 E=     -397.1058644129 steps=  688 RMS= 0.89859E-03 Markov E=    -396.7285192     t=   556309.6
Qu     135170 E=     -397.0262549687 steps=  835 RMS= 0.86707E-03 Markov E=    -397.1058644     t=   556313.0
Qu     135171 E=     -397.0197795409 steps=  634 RMS= 0.91346E-03 Markov E=    -397.0262550     t=   556315.4
Qu     135172 E=     -395.1917803151 steps=  864 RMS= 0.92649E-03 Markov E=    -397.0197795     t=   556319.0
Qu     135173 E=     -385.3962486736 steps=  728 RMS= 0.63136E-03 Markov E=    -397.0197795     t=   556322.0
Qu     135174 E=     -397.0197830731 steps=  459 RMS= 0.82090E-03 Markov E=    -397.0197795     t=   556323.5
Qu     135175 E=     -391.9683594836 steps=  573 RMS= 0.86544E-03 Markov E=    -397.0197831     t=   556325.6
Qu     135176 E=     -393.0000157175 steps= 1002 RMS= 0.89983E-03 Markov E=    -397.0197831     t=   556330.1
Qu     135177 E=     -397.0198081225 steps=  433 RMS= 0.56536E-03 Markov E=    -397.0197831     t=   556331.4
Qu     135178 E=     -397.4356146782 steps=  627 RMS= 0.99772E-03 Markov E=    -397.0198081     t=   556333.8
Qu     135179 E=     -397.4367246652 steps=  684 RMS= 0.81717E-03 Markov E=    -397.4356147     t=   556336.5
Qu     135180 E=     -397.1959217522 steps=  891 RMS= 0.91872E-03 Markov E=    -397.4367247     t=   556340.4
Qu     135181 E=     -399.9466798381 steps=  602 RMS= 0.95171E-03 Markov E=    -397.1959218     t=   556342.5
Qu     135182 E=     -399.9721765775 steps=  577 RMS= 0.95531E-03 Markov E=    -399.9466798     t=   556344.6
Qu     135183 E=     -399.9721862181 steps=  448 RMS= 0.94076E-03 Markov E=    -399.9721766     t=   556346.0
Qu     135184 E=     -399.9459175311 steps=  377 RMS= 0.98390E-03 Markov E=    -399.9721862     t=   556347.1
Qu     135185 E=     -376.8244652603 steps=  706 RMS= 0.97318E-03 Markov E=    -399.9459175     t=   556349.7
Qu     135186 E=     -399.9459146375 steps=  356 RMS= 0.89064E-03 Markov E=    -399.9459175     t=   556350.7
Qu     135187 E=   147926.7338226492 steps= 5703 RMS= 0.86595E-03 Markov E=    -399.9459146     t=   556381.0
Qu     135188 E=     -397.6540514388 steps=  428 RMS= 0.97752E-03 Markov E=    -399.9459146     t=   556382.3
Qu     135189 E=     -385.4778302972 steps=  709 RMS= 0.88314E-03 Markov E=    -399.9459146     t=   556385.1
Qu     135190 E=     -399.9459325434 steps=  450 RMS= 0.70979E-03 Markov E=    -399.9459146     t=   556386.6
Qu     135191 E=     -399.9459346156 steps=  528 RMS= 0.99321E-03 Markov E=    -399.9459325     t=   556388.4
Qu     135192 E=     -399.9721915077 steps=  621 RMS= 0.91407E-03 Markov E=    -399.9459346     t=   556390.7
Qu     135193 E=     -392.9691488042 steps=  505 RMS= 0.98684E-03 Markov E=    -399.9721915     t=   556392.4
Qu     135194 E=     -399.9721675550 steps=  349 RMS= 0.98471E-03 Markov E=    -399.9721915     t=   556393.3
Qu     135195 E=     -390.5694382196 steps=  774 RMS= 0.77763E-03 Markov E=    -399.9721676     t=   556396.4
Qu     135196 E=     -386.5078590792 steps=  639 RMS= 0.99269E-03 Markov E=    -399.9721676     t=   556398.8
Qu     135197 E=     -380.6462750961 steps=  661 RMS= 0.80284E-03 Markov E=    -399.9721676     t=   556401.3
Qu     135198 E=     -400.2681701050 steps=  355 RMS= 0.98008E-03 Markov E=    -399.9721676     t=   556402.3
Qu     135199 E=     -384.8310476408 steps=  843 RMS= 0.98009E-03 Markov E=    -400.2681701     t=   556405.7
Qu     135200 E=     -400.5361132255 steps=  830 RMS= 0.82084E-03 Markov E=    -400.2681701     t=   556409.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     135201 E=     -400.2682004218 steps=  631 RMS= 0.88068E-03 Markov E=    -400.5361132     t=   556411.7
Qu     135202 E=     -399.6979495611 steps=  869 RMS= 0.95997E-03 Markov E=    -400.2682004     t=   556415.4
Qu     135203 E=     -388.4030364210 steps=  892 RMS= 0.63241E-03 Markov E=    -400.2682004     t=   556419.1
Qu     135204 E=     -399.0751646018 steps=  788 RMS= 0.78285E-03 Markov E=    -400.2682004     t=   556422.4
Qu     135205 E=     -393.3607114142 steps=  751 RMS= 0.90407E-03 Markov E=    -399.0751646     t=   556425.5
Qu     135206 E=     -389.4973373400 steps=  451 RMS= 0.97598E-03 Markov E=    -399.0751646     t=   556426.9
Qu     135207 E=     -398.9910918387 steps=  694 RMS= 0.97295E-03 Markov E=    -399.0751646     t=   556429.7
Qu     135208 E=     -395.9142105666 steps=  481 RMS= 0.85217E-03 Markov E=    -398.9910918     t=   556431.3
Qu     135209 E=     -398.9903474125 steps=  319 RMS= 0.91480E-03 Markov E=    -398.9910918     t=   556432.1
Qu     135210 E=     1662.3122631593 steps=  869 RMS= 0.80469E-03 Markov E=    -398.9903474     t=   556435.8
Qu     135211 E=     -396.7759964188 steps=  498 RMS= 0.90815E-03 Markov E=    -398.9903474     t=   556437.5
Qu     135212 E=     -393.3604144028 steps=  517 RMS= 0.82135E-03 Markov E=    -398.9903474     t=   556439.3
Qu     135213 E=     2975.1635207303 steps=  772 RMS= 0.96698E-03 Markov E=    -398.9903474     t=   556442.4
Qu     135214 E=     -399.1817346045 steps=  733 RMS= 0.72175E-03 Markov E=    -398.9903474     t=   556445.4
Qu     135215 E=     -393.3621422561 steps=  735 RMS= 0.89549E-03 Markov E=    -399.1817346     t=   556448.4
Qu     135216 E=     -381.3689310447 steps=  756 RMS= 0.94035E-03 Markov E=    -399.1817346     t=   556451.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135217  did not converge
Qu     135217 E=     -399.0028591105 steps=  994 RMS= 0.33984E-02 Markov E=    -399.1817346     t=   556455.8
Qu     135218 E=     -398.9903676956 steps=  578 RMS= 0.98333E-03 Markov E=    -399.0028591     t=   556457.9
Qu     135219 E=     -398.9903782427 steps=  634 RMS= 0.80201E-03 Markov E=    -398.9903677     t=   556460.4
Qu     135220 E=     -391.5760826605 steps=  661 RMS= 0.74518E-03 Markov E=    -398.9903782     t=   556462.9
Qu     135221 E=     -398.6422687666 steps=  341 RMS= 0.88189E-03 Markov E=    -398.9903782     t=   556463.8
Qu     135222 E=     -387.1770313986 steps=  575 RMS= 0.88394E-03 Markov E=    -398.6422688     t=   556465.8
Qu     135223 E=     -391.4852852038 steps=  513 RMS= 0.93537E-03 Markov E=    -398.6422688     t=   556467.6
Qu     135224 E=     -398.6423452908 steps=  702 RMS= 0.94043E-03 Markov E=    -398.6422688     t=   556470.3
Qu     135225 E=     -383.8441567526 steps=  571 RMS= 0.97491E-03 Markov E=    -398.6423453     t=   556472.3
Qu     135226 E=     -399.2274974079 steps=  738 RMS= 0.98728E-03 Markov E=    -398.6423453     t=   556475.3
Qu     135227 E=     -396.8040344021 steps=  739 RMS= 0.76203E-03 Markov E=    -399.2274974     t=   556478.3
Qu     135228 E=     -399.2274620890 steps=  378 RMS= 0.97806E-03 Markov E=    -399.2274974     t=   556479.4
Qu     135229 E=     -385.5313091437 steps=  730 RMS= 0.84944E-03 Markov E=    -399.2274621     t=   556482.3
Qu     135230 E=     -391.1739903242 steps=  784 RMS= 0.85230E-03 Markov E=    -399.2274621     t=   556485.6
Qu     135231 E=     -391.3254663340 steps=  509 RMS= 0.70391E-03 Markov E=    -399.2274621     t=   556487.3
Qu     135232 E=     -391.6290880633 steps=  899 RMS= 0.84252E-03 Markov E=    -399.2274621     t=   556491.2
Qu     135233 E=     -381.2489635115 steps=  693 RMS= 0.84957E-03 Markov E=    -399.2274621     t=   556493.8
Qu     135234 E=     -395.7686332444 steps=  788 RMS= 0.91557E-03 Markov E=    -399.2274621     t=   556497.1
Qu     135235 E=     -394.8695206133 steps=  469 RMS= 0.80082E-03 Markov E=    -399.2274621     t=   556498.6
Qu     135236 E=     -388.3041853024 steps=  785 RMS= 0.73768E-03 Markov E=    -394.8695206     t=   556501.7
Qu     135237 E=     -396.2831577773 steps=  397 RMS= 0.91317E-03 Markov E=    -394.8695206     t=   556502.9
Qu     135238 E=     -383.1518503283 steps=  531 RMS= 0.84247E-03 Markov E=    -396.2831578     t=   556504.7
Qu     135239 E=     -392.5868728002 steps=  764 RMS= 0.82523E-03 Markov E=    -396.2831578     t=   556507.8
Qu     135240 E=     -392.3234670159 steps=  607 RMS= 0.96869E-03 Markov E=    -396.2831578     t=   556510.1
Qu     135241 E=     -396.5773134714 steps=  991 RMS= 0.98297E-03 Markov E=    -396.2831578     t=   556514.4
Qu     135242 E=     -383.9712578704 steps=  800 RMS= 0.97022E-03 Markov E=    -396.5773135     t=   556517.6
Qu     135243 E=     -379.1431865408 steps=  736 RMS= 0.90974E-03 Markov E=    -396.5773135     t=   556520.5
Qu     135244 E=     -395.1900265221 steps=  452 RMS= 0.94557E-03 Markov E=    -396.5773135     t=   556522.0
Qu     135245 E=     -393.6252583419 steps=  547 RMS= 0.73219E-03 Markov E=    -395.1900265     t=   556523.9
Qu     135246 E=     -387.7101809024 steps=  903 RMS= 0.92576E-03 Markov E=    -395.1900265     t=   556527.9
Qu     135247 E=     -395.1900292540 steps=  847 RMS= 0.79032E-03 Markov E=    -395.1900265     t=   556531.5
WARNING - Quench  135248  did not converge
Qu     135248 E=   943427.5465582501 steps=10000 RMS=  2.0872     Markov E=    -395.1900293     t=   556586.4
Qu     135249 E=     -381.0177265127 steps=  849 RMS= 0.95521E-03 Markov E=    -395.1900293     t=   556589.9
Qu     135250 E=     -385.3106044050 steps=  653 RMS= 0.99122E-03 Markov E=    -395.1900293     t=   556592.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     135251 E=     -392.6945597574 steps=  526 RMS= 0.92701E-03 Markov E=    -395.1900293     t=   556594.3
Qu     135252 E=     -386.2687367991 steps=  792 RMS= 0.86916E-03 Markov E=    -395.1900293     t=   556597.6
Qu     135253 E=     -389.7576133676 steps=  415 RMS= 0.72825E-03 Markov E=    -395.1900293     t=   556598.9
Qu     135254 E=     -394.7397173126 steps=  825 RMS= 0.80276E-03 Markov E=    -395.1900293     t=   556602.4
Qu     135255 E=     -392.6121253143 steps=  505 RMS= 0.92379E-03 Markov E=    -394.7397173     t=   556604.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135256  did not converge
Qu     135256 E=     -389.6395431415 steps=  993 RMS= 0.17730E-01 Markov E=    -392.6121253     t=   556608.4
Qu     135257 E=     -381.2407112490 steps=  723 RMS= 0.91176E-03 Markov E=    -392.6121253     t=   556611.2
Qu     135258 E=     -376.9739060502 steps=  749 RMS= 0.68586E-03 Markov E=    -392.6121253     t=   556614.1
Qu     135259 E=     -392.6457908538 steps=  564 RMS= 0.87712E-03 Markov E=    -392.6121253     t=   556616.2
Qu     135260 E=     -378.0461524692 steps=  668 RMS= 0.86073E-03 Markov E=    -392.6457909     t=   556618.6
Qu     135261 E=     -383.7370819629 steps=  773 RMS= 0.94699E-03 Markov E=    -392.6457909     t=   556621.7
Qu     135262 E=     -392.6457882647 steps=  509 RMS= 0.97893E-03 Markov E=    -392.6457909     t=   556623.4
Qu     135263 E=     -392.6457068442 steps=  458 RMS= 0.89692E-03 Markov E=    -392.6457883     t=   556624.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135264  did not converge
Qu     135264 E=   604382.8692119676 steps= 6878 RMS= 0.98849E-02 Markov E=    -392.6457068     t=   556662.1
Qu     135265 E=     -392.0246141139 steps=  676 RMS= 0.66816E-03 Markov E=    -392.6457068     t=   556664.7
Qu     135266 E=     -392.0224598120 steps=  431 RMS= 0.69892E-03 Markov E=    -392.0246141     t=   556666.0
Qu     135267 E=   147777.4608697081 steps= 5354 RMS= 0.55137E-03 Markov E=    -392.0224598     t=   556694.6
Qu     135268 E=     -397.4429561533 steps=  502 RMS= 0.99623E-03 Markov E=    -392.0224598     t=   556696.2
Qu     135269 E=     -386.8885229240 steps=  847 RMS= 0.70157E-03 Markov E=    -397.4429562     t=   556699.8
Qu     135270 E=     -398.4013145136 steps=  941 RMS= 0.92646E-03 Markov E=    -397.4429562     t=   556703.8
Qu     135271 E=     -393.0971411758 steps=  915 RMS= 0.64187E-03 Markov E=    -398.4013145     t=   556707.7
Qu     135272 E=     -398.6333827466 steps=  519 RMS= 0.84644E-03 Markov E=    -398.4013145     t=   556709.5
Qu     135273 E=     -398.2874263130 steps=  783 RMS= 0.89786E-03 Markov E=    -398.6333827     t=   556712.7
Qu     135274 E=     -386.3505801005 steps=  703 RMS= 0.83220E-03 Markov E=    -398.2874263     t=   556715.3
Qu     135275 E=     -398.2867495587 steps=  468 RMS= 0.93259E-03 Markov E=    -398.2874263     t=   556716.8
Qu     135276 E=     -398.2866667865 steps=  501 RMS= 0.86468E-03 Markov E=    -398.2867496     t=   556718.5
Qu     135277 E=     -392.2298508435 steps=  863 RMS= 0.62936E-03 Markov E=    -398.2866668     t=   556722.1
Qu     135278 E=     -394.4407388666 steps=  598 RMS= 0.97066E-03 Markov E=    -398.2866668     t=   556724.3
Qu     135279 E=     -389.1341326132 steps=  504 RMS= 0.94842E-03 Markov E=    -398.2866668     t=   556726.0
Qu     135280 E=     -398.2866565441 steps=  623 RMS= 0.79416E-03 Markov E=    -398.2866668     t=   556728.4
Qu     135281 E=     -389.0663381492 steps=  712 RMS= 0.98790E-03 Markov E=    -398.2866565     t=   556731.1
Qu     135282 E=     -398.2867407628 steps=  607 RMS= 0.74019E-03 Markov E=    -398.2866565     t=   556733.3
Qu     135283 E=     -384.0188726530 steps=  923 RMS= 0.83650E-03 Markov E=    -398.2867408     t=   556737.2
Qu     135284 E=     -381.3286015912 steps=  897 RMS= 0.99514E-03 Markov E=    -398.2867408     t=   556740.9
Qu     135285 E=     -398.2865992996 steps=  552 RMS= 0.95252E-03 Markov E=    -398.2867408     t=   556742.9
Qu     135286 E=     -387.1824974094 steps=  830 RMS= 0.72390E-03 Markov E=    -398.2865993     t=   556746.2
Qu     135287 E=     -398.2867560574 steps=  438 RMS= 0.87073E-03 Markov E=    -398.2865993     t=   556747.6
Qu     135288 E=     -391.6032479711 steps=  609 RMS= 0.93331E-03 Markov E=    -398.2867561     t=   556749.8
Qu     135289 E=     -398.2856945804 steps=  667 RMS= 0.92782E-03 Markov E=    -398.2867561     t=   556752.3
Qu     135290 E=     -398.2867094412 steps=  509 RMS= 0.81251E-03 Markov E=    -398.2856946     t=   556754.1
WARNING - Quench  135291  did not converge
Qu     135291 E=   387936.2657492462 steps=10000 RMS= 0.13820     Markov E=    -398.2867094     t=   556808.3
Qu     135292 E=     -398.2867110359 steps=  577 RMS= 0.81850E-03 Markov E=    -398.2867094     t=   556810.4
Qu     135293 E=     -396.3859511230 steps=  563 RMS= 0.99079E-03 Markov E=    -398.2867110     t=   556812.4
Qu     135294 E=     -390.0841446625 steps= 1119 RMS= 0.93246E-03 Markov E=    -398.2867110     t=   556817.4
Qu     135295 E=     -393.5351268044 steps=  758 RMS= 0.81071E-03 Markov E=    -398.2867110     t=   556820.4
Qu     135296 E=     -399.4106171515 steps=  675 RMS= 0.96145E-03 Markov E=    -398.2867110     t=   556823.0
Qu     135297 E=     -399.4106269426 steps=  633 RMS= 0.99235E-03 Markov E=    -399.4106172     t=   556825.3
Qu     135298 E=     -384.8894104609 steps=  903 RMS= 0.85802E-03 Markov E=    -399.4106269     t=   556829.0
Qu     135299 E=     -391.6963989068 steps=  688 RMS= 0.83061E-03 Markov E=    -399.4106269     t=   556831.7
Qu     135300 E=     -395.7608322663 steps=  891 RMS= 0.86717E-03 Markov E=    -399.4106269     t=   556835.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     135301 E=     -398.9009850794 steps=  853 RMS= 0.54536E-03 Markov E=    -399.4106269     t=   556839.1
Qu     135302 E=     -388.3868217081 steps=  576 RMS= 0.97008E-03 Markov E=    -399.4106269     t=   556841.5
Qu     135303 E=     -384.8884492267 steps=  808 RMS= 0.86776E-03 Markov E=    -399.4106269     t=   556844.7
Qu     135304 E=     -399.4225793383 steps=  799 RMS= 0.91064E-03 Markov E=    -399.4106269     t=   556847.9
Qu     135305 E=     -379.9161284755 steps=  864 RMS= 0.86581E-03 Markov E=    -399.4225793     t=   556851.4
Qu     135306 E=     -393.9393991449 steps=  810 RMS= 0.90483E-03 Markov E=    -399.4225793     t=   556854.8
Qu     135307 E=     -399.4106636473 steps=  721 RMS= 0.95443E-03 Markov E=    -399.4225793     t=   556857.6
Qu     135308 E=     -389.0773233171 steps=  814 RMS= 0.48126E-03 Markov E=    -399.4106636     t=   556860.8
Qu     135309 E=     -376.2770306486 steps=  939 RMS= 0.96923E-03 Markov E=    -399.4106636     t=   556864.8
Qu     135310 E=     -399.4104796433 steps=  642 RMS= 0.89060E-03 Markov E=    -399.4106636     t=   556867.2
Qu     135311 E=     -399.4106492944 steps=  661 RMS= 0.63801E-03 Markov E=    -399.4104796     t=   556869.8
Qu     135312 E=     -382.4994948092 steps= 1116 RMS= 0.87580E-03 Markov E=    -399.4106493     t=   556874.7
Qu     135313 E=     -383.4010858546 steps=  817 RMS= 0.97048E-03 Markov E=    -399.4106493     t=   556878.1
Qu     135314 E=     -398.8534439723 steps=  495 RMS= 0.99475E-03 Markov E=    -399.4106493     t=   556879.8
Qu     135315 E=     -394.5114227527 steps=  839 RMS= 0.91843E-03 Markov E=    -399.4106493     t=   556883.3
Qu     135316 E=     -387.1823444219 steps=  694 RMS= 0.95933E-03 Markov E=    -399.4106493     t=   556886.0
Qu     135317 E=     -391.9552696724 steps=  955 RMS= 0.67282E-03 Markov E=    -399.4106493     t=   556890.1
Qu     135318 E=     -399.4157279554 steps=  623 RMS= 0.94128E-03 Markov E=    -399.4106493     t=   556892.4
Qu     135319 E=     -394.3344748744 steps=  840 RMS= 0.96728E-03 Markov E=    -399.4157280     t=   556895.9
Qu     135320 E=     -398.6334135705 steps=  760 RMS= 0.53197E-03 Markov E=    -399.4157280     t=   556898.9
Qu     135321 E=     -391.8706225698 steps=  519 RMS= 0.98651E-03 Markov E=    -398.6334136     t=   556900.6
Qu     135322 E=     -394.6399583687 steps=  666 RMS= 0.93652E-03 Markov E=    -398.6334136     t=   556903.1
Qu     135323 E=     -396.1226369214 steps=  972 RMS= 0.70696E-03 Markov E=    -398.6334136     t=   556907.4
Qu     135324 E=     -398.6333799381 steps=  679 RMS= 0.70636E-03 Markov E=    -398.6334136     t=   556910.0
Qu     135325 E=     -398.6333715685 steps=  513 RMS= 0.98251E-03 Markov E=    -398.6333799     t=   556911.7
Qu     135326 E=     -387.3197249922 steps=  508 RMS= 0.95677E-03 Markov E=    -398.6333716     t=   556913.4
Qu     135327 E=     -391.6079803548 steps=  709 RMS= 0.73258E-03 Markov E=    -398.6333716     t=   556916.1
Qu     135328 E=     -389.5615435113 steps=  770 RMS= 0.91275E-03 Markov E=    -398.6333716     t=   556919.1
Qu     135329 E=     -393.4745608493 steps=  635 RMS= 0.90706E-03 Markov E=    -398.6333716     t=   556921.6
Qu     135330 E=     -391.6492176395 steps=  472 RMS= 0.81403E-03 Markov E=    -398.6333716     t=   556923.1
Qu     135331 E=     -396.3865206877 steps=  582 RMS= 0.92305E-03 Markov E=    -398.6333716     t=   556925.2
Qu     135332 E=     -391.6492742104 steps=  541 RMS= 0.92087E-03 Markov E=    -396.3865207     t=   556927.1
Qu     135333 E=     -395.1383257096 steps=  803 RMS= 0.90828E-03 Markov E=    -396.3865207     t=   556930.3
Qu     135334 E=     -398.4859173841 steps=  910 RMS= 0.90325E-03 Markov E=    -396.3865207     t=   556934.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135335  did not converge
Qu     135335 E=     -397.5530299999 steps=  986 RMS= 0.36276E-02 Markov E=    -398.4859174     t=   556938.6
Qu     135336 E=     -397.5534054232 steps=  474 RMS= 0.83555E-03 Markov E=    -397.5530300     t=   556940.1
Qu     135337 E=     -398.6334182731 steps=  949 RMS= 0.80043E-03 Markov E=    -397.5534054     t=   556944.1
Qu     135338 E=     -399.4106560147 steps=  632 RMS= 0.91738E-03 Markov E=    -398.6334183     t=   556946.5
Qu     135339 E=     -388.5977261782 steps=  957 RMS= 0.70663E-03 Markov E=    -399.4106560     t=   556950.5
Qu     135340 E=     -396.4026712463 steps=  756 RMS= 0.99027E-03 Markov E=    -399.4106560     t=   556953.5
Qu     135341 E=     -387.9828530001 steps=  853 RMS= 0.54117E-03 Markov E=    -399.4106560     t=   556957.0
Qu     135342 E=     -387.2393892052 steps=  772 RMS= 0.89518E-03 Markov E=    -399.4106560     t=   556960.1
Qu     135343 E=     -399.4106695433 steps=  787 RMS= 0.89079E-03 Markov E=    -399.4106560     t=   556963.4
Qu     135344 E=     -382.2448583868 steps=  598 RMS= 0.98408E-03 Markov E=    -399.4106695     t=   556965.5
Qu     135345 E=     -391.2445278478 steps=  808 RMS= 0.75004E-03 Markov E=    -399.4106695     t=   556968.7
Qu     135346 E=     -399.4105421244 steps=  704 RMS= 0.99280E-03 Markov E=    -399.4106695     t=   556971.5
Qu     135347 E=     -389.1994790994 steps=  593 RMS= 0.85079E-03 Markov E=    -399.4105421     t=   556973.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135348  did not converge
Qu     135348 E=     -397.2657628569 steps=  981 RMS= 0.99830E-01 Markov E=    -399.4105421     t=   556978.0
Qu     135349 E=     -399.4106313533 steps=  526 RMS= 0.83652E-03 Markov E=    -399.4105421     t=   556979.8
Qu     135350 E=     -379.8231167360 steps=  684 RMS= 0.78132E-03 Markov E=    -399.4106314     t=   556982.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     135351 E=     -399.4152496833 steps=  849 RMS= 0.99964E-03 Markov E=    -399.4106314     t=   556986.1
Qu     135352 E=     -388.1448719103 steps=  720 RMS= 0.66119E-03 Markov E=    -399.4152497     t=   556989.0
Qu     135353 E=     -394.7076038913 steps=  920 RMS= 0.97477E-03 Markov E=    -399.4152497     t=   556992.9
Qu     135354 E=     2085.2313725122 steps=  564 RMS= 0.94422E-03 Markov E=    -399.4152497     t=   556994.9
Qu     135355 E=     -397.4246120605 steps= 1223 RMS= 0.95346E-03 Markov E=    -399.4152497     t=   557000.3
Qu     135356 E=     -396.6585788708 steps=  885 RMS= 0.69289E-03 Markov E=    -399.4152497     t=   557004.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135357  did not converge
Qu     135357 E=   403145.9209255631 steps= 7698 RMS= 0.67074E-02 Markov E=    -399.4152497     t=   557045.7
Qu     135358 E=     -399.4106583274 steps=  925 RMS= 0.86468E-03 Markov E=    -399.4152497     t=   557049.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135359  did not converge
Qu     135359 E=     -390.6374785188 steps=  994 RMS= 0.24288E-02 Markov E=    -399.4106583     t=   557054.0
Qu     135360 E=     -399.4105985253 steps=  624 RMS= 0.82179E-03 Markov E=    -399.4106583     t=   557056.3
Qu     135361 E=     -389.3814805405 steps=  866 RMS= 0.82262E-03 Markov E=    -399.4105985     t=   557059.9
Qu     135362 E=     -397.1961923160 steps=  909 RMS= 0.99899E-03 Markov E=    -399.4105985     t=   557063.7
Qu     135363 E=     -397.4226569822 steps=  790 RMS= 0.67864E-03 Markov E=    -399.4105985     t=   557066.9
Qu     135364 E=     -399.4106612029 steps=  486 RMS= 0.98787E-03 Markov E=    -399.4105985     t=   557068.5
Qu     135365 E=     -399.4870516737 steps=  832 RMS= 0.96014E-03 Markov E=    -399.4106612     t=   557071.9
Qu     135366 E=     -393.4848321701 steps=  898 RMS= 0.58796E-03 Markov E=    -399.4870517     t=   557075.8
Qu     135367 E=     -395.3328169335 steps=  816 RMS= 0.81534E-03 Markov E=    -399.4870517     t=   557079.2
Qu     135368 E=     -399.4106650337 steps=  674 RMS= 0.97499E-03 Markov E=    -399.4870517     t=   557081.8
Qu     135369 E=     -393.0548863641 steps=  789 RMS= 0.94856E-03 Markov E=    -399.4106650     t=   557085.0
Qu     135370 E=     -399.4106655381 steps=  586 RMS= 0.74121E-03 Markov E=    -399.4106650     t=   557087.2
Qu     135371 E=     -399.4192213593 steps=  714 RMS= 0.90477E-03 Markov E=    -399.4106655     t=   557090.0
Qu     135372 E=     -375.6569561648 steps= 1153 RMS= 0.64871E-03 Markov E=    -399.4192214     t=   557095.0
Qu     135373 E=     -397.7486253304 steps= 1003 RMS= 0.62077E-03 Markov E=    -399.4192214     t=   557099.5
Qu     135374 E=     -398.8534389747 steps=  799 RMS= 0.88119E-03 Markov E=    -399.4192214     t=   557102.8
Qu     135375 E=     -395.7595186096 steps=  698 RMS= 0.79756E-03 Markov E=    -398.8534390     t=   557105.5
Qu     135376 E=     -395.7593625182 steps=  466 RMS= 0.76419E-03 Markov E=    -395.7595186     t=   557107.0
Qu     135377 E=     -384.8745448967 steps=  931 RMS= 0.70344E-03 Markov E=    -395.7593625     t=   557110.9
Qu     135378 E=     -388.9370447820 steps=  424 RMS= 0.81279E-03 Markov E=    -395.7593625     t=   557112.2
Qu     135379 E=     -395.7974049533 steps=  905 RMS= 0.98676E-03 Markov E=    -395.7593625     t=   557116.1
Qu     135380 E=     -375.5924365575 steps=  770 RMS= 0.99264E-03 Markov E=    -395.7974050     t=   557119.2
Qu     135381 E=     -393.2276298370 steps=  613 RMS= 0.96410E-03 Markov E=    -395.7974050     t=   557121.5
Qu     135382 E=     -393.8238983557 steps=  740 RMS= 0.88094E-03 Markov E=    -395.7974050     t=   557124.6
Qu     135383 E=     -395.7706394035 steps=  784 RMS= 0.89110E-03 Markov E=    -395.7974050     t=   557127.8
Qu     135384 E=     -395.7595552195 steps=  574 RMS= 0.55130E-03 Markov E=    -395.7706394     t=   557129.9
Qu     135385 E=     -385.7660892725 steps=  727 RMS= 0.96305E-03 Markov E=    -395.7595552     t=   557132.9
Qu     135386 E=     -389.5525310264 steps=  591 RMS= 0.56441E-03 Markov E=    -395.7595552     t=   557135.0
Qu     135387 E=     -388.5644135031 steps=  562 RMS= 0.87317E-03 Markov E=    -395.7595552     t=   557137.0
Qu     135388 E=     -393.4370155573 steps=  505 RMS= 0.94862E-03 Markov E=    -395.7595552     t=   557138.7
Qu     135389 E=     -381.8744817579 steps=  968 RMS= 0.88837E-03 Markov E=    -395.7595552     t=   557142.8
Qu     135390 E=     -387.4687066845 steps=  637 RMS= 0.76514E-03 Markov E=    -395.7595552     t=   557145.2
Qu     135391 E=     -386.8881114130 steps=  887 RMS= 0.71454E-03 Markov E=    -395.7595552     t=   557148.8
Qu     135392 E=     -394.8115802407 steps=  834 RMS= 0.86613E-03 Markov E=    -395.7595552     t=   557152.3
Qu     135393 E=     -383.8750970118 steps=  887 RMS= 0.76543E-03 Markov E=    -395.7595552     t=   557156.0
Qu     135394 E=     -386.9435167849 steps=  604 RMS= 0.99152E-03 Markov E=    -395.7595552     t=   557158.2
Qu     135395 E=     -386.6482638938 steps=  660 RMS= 0.97250E-03 Markov E=    -395.7595552     t=   557160.7
Qu     135396 E=     -392.2994403124 steps=  868 RMS= 0.87999E-03 Markov E=    -395.7595552     t=   557164.3
Qu     135397 E=     -390.0202240034 steps=  659 RMS= 0.74070E-03 Markov E=    -395.7595552     t=   557166.9
Qu     135398 E=     -393.2393779878 steps=  952 RMS= 0.89589E-03 Markov E=    -395.7595552     t=   557171.0
Qu     135399 E=     -386.3833086151 steps=  664 RMS= 0.94919E-03 Markov E=    -395.7595552     t=   557173.4
Qu     135400 E=     -395.6178739425 steps=  680 RMS= 0.91858E-03 Markov E=    -395.7595552     t=   557176.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     135401 E=     -395.7593839647 steps=  579 RMS= 0.93897E-03 Markov E=    -395.6178739     t=   557178.2
Qu     135402 E=     -387.9392132775 steps=  778 RMS= 0.98207E-03 Markov E=    -395.7593840     t=   557181.3
Qu     135403 E=     -386.3835600054 steps= 1312 RMS= 0.85318E-03 Markov E=    -395.7593840     t=   557187.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135404  did not converge
Qu     135404 E=     -389.7895420394 steps=  993 RMS= 0.24910     Markov E=    -395.7593840     t=   557191.5
Qu     135405 E=     -394.6611749682 steps=  878 RMS= 0.92242E-03 Markov E=    -395.7593840     t=   557195.0
Qu     135406 E=     -391.0646735940 steps=  771 RMS= 0.62593E-03 Markov E=    -394.6611750     t=   557198.2
Qu     135407 E=     -396.3838376354 steps=  676 RMS= 0.94318E-03 Markov E=    -394.6611750     t=   557200.7
Qu     135408 E=     -396.3852924350 steps=  447 RMS= 0.93918E-03 Markov E=    -396.3838376     t=   557202.0
Qu     135409 E=     -397.4246085459 steps= 1446 RMS= 0.97739E-03 Markov E=    -396.3852924     t=   557208.9
Qu     135410 E=     -397.4246127280 steps=  486 RMS= 0.65976E-03 Markov E=    -397.4246085     t=   557210.5
Qu     135411 E=     -396.1371605516 steps=  582 RMS= 0.69912E-03 Markov E=    -397.4246127     t=   557212.6
Qu     135412 E=     -397.4244851698 steps=  472 RMS= 0.85042E-03 Markov E=    -397.4246127     t=   557214.1
Qu     135413 E=     -395.4301215660 steps=  782 RMS= 0.99268E-03 Markov E=    -397.4244852     t=   557217.3
Qu     135414 E=     -390.5382165502 steps=  736 RMS= 0.89526E-03 Markov E=    -397.4244852     t=   557220.3
Qu     135415 E=     -387.6771170658 steps=  862 RMS= 0.95493E-03 Markov E=    -397.4244852     t=   557223.9
Qu     135416 E=     -396.8674937802 steps=  612 RMS= 0.90807E-03 Markov E=    -397.4244852     t=   557226.2
WARNING - Quench  135417  did not converge
Qu     135417 E=  1009163.2200366460 steps=10000 RMS=  1.0283     Markov E=    -396.8674938     t=   557279.2
Qu     135418 E=     -396.8672877426 steps=  665 RMS= 0.96028E-03 Markov E=    -396.8674938     t=   557281.8
Qu     135419 E=     -396.8668072570 steps=  682 RMS= 0.83181E-03 Markov E=    -396.8672877     t=   557284.4
Qu     135420 E=     -395.2929806469 steps=  573 RMS= 0.89299E-03 Markov E=    -396.8668073     t=   557286.5
Qu     135421 E=     -383.6821637649 steps=  836 RMS= 0.76309E-03 Markov E=    -396.8668073     t=   557289.9
Qu     135422 E=     -396.8675054339 steps= 1051 RMS= 0.90809E-03 Markov E=    -396.8668073     t=   557294.5
Qu     135423 E=     -398.1742557235 steps=  604 RMS= 0.66575E-03 Markov E=    -396.8675054     t=   557296.7
Qu     135424 E=     -388.0469524542 steps=  832 RMS= 0.62245E-03 Markov E=    -398.1742557     t=   557300.2
Qu     135425 E=     -390.0484768148 steps=  662 RMS= 0.89091E-03 Markov E=    -398.1742557     t=   557302.8
WARNING - Quench  135426  did not converge
Qu     135426 E=   969655.7733966713 steps=10000 RMS= 0.23465     Markov E=    -398.1742557     t=   557356.9
Qu     135427 E=     -398.1742679127 steps=  761 RMS= 0.76068E-03 Markov E=    -398.1742557     t=   557360.0
Qu     135428 E=     -393.7090004687 steps=  846 RMS= 0.65618E-03 Markov E=    -398.1742679     t=   557363.5
Qu     135429 E=     -386.0116846028 steps=  775 RMS= 0.94847E-03 Markov E=    -398.1742679     t=   557366.7
Qu     135430 E=     -393.8391583552 steps=  613 RMS= 0.93534E-03 Markov E=    -398.1742679     t=   557369.0
Qu     135431 E=     -398.1741706739 steps=  687 RMS= 0.97803E-03 Markov E=    -398.1742679     t=   557371.8
Qu     135432 E=     -390.4810631974 steps=  945 RMS= 0.93116E-03 Markov E=    -398.1741707     t=   557375.9
Qu     135433 E=     -396.2284024063 steps=  710 RMS= 0.97689E-03 Markov E=    -398.1741707     t=   557378.6
Qu     135434 E=     -398.1741998721 steps=  480 RMS= 0.98224E-03 Markov E=    -398.1741707     t=   557380.2
Qu     135435 E=     -398.1742884353 steps=  443 RMS= 0.73640E-03 Markov E=    -398.1741999     t=   557381.5
Qu     135436 E=     3328.4119076902 steps= 1037 RMS= 0.83939E-03 Markov E=    -398.1742884     t=   557386.1
Qu     135437 E=     -395.6072676986 steps=  923 RMS= 0.73569E-03 Markov E=    -398.1742884     t=   557390.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135438  did not converge
Qu     135438 E=   402243.2949257326 steps= 8618 RMS= 0.17811E-01 Markov E=    -395.6072677     t=   557437.5
Qu     135439 E=     -393.3007192495 steps=  595 RMS= 0.95900E-03 Markov E=    -395.6072677     t=   557439.7
Qu     135440 E=     -384.8765351753 steps= 1022 RMS= 0.45079E-03 Markov E=    -395.6072677     t=   557444.2
Qu     135441 E=     -390.4742684095 steps=  851 RMS= 0.60652E-03 Markov E=    -395.6072677     t=   557447.8
Qu     135442 E=     -396.1398704106 steps=  766 RMS= 0.75962E-03 Markov E=    -395.6072677     t=   557450.9
Qu     135443 E=     -396.1558412359 steps=  509 RMS= 0.91334E-03 Markov E=    -396.1398704     t=   557452.6
Qu     135444 E=     -391.8329781939 steps=  657 RMS= 0.93979E-03 Markov E=    -396.1558412     t=   557455.2
WARNING - Quench  135445  did not converge
Qu     135445 E=   388592.4896394474 steps=10000 RMS= 0.27741     Markov E=    -396.1558412     t=   557509.9
Qu     135446 E=     -386.1335164342 steps=  834 RMS= 0.78519E-03 Markov E=    -396.1558412     t=   557513.4
Qu     135447 E=     -385.0060209270 steps=  429 RMS= 0.81588E-03 Markov E=    -396.1558412     t=   557514.7
Qu     135448 E=     -395.9471374896 steps=  914 RMS= 0.99842E-03 Markov E=    -396.1558412     t=   557518.6
Qu     135449 E=     -373.6287869087 steps=  633 RMS= 0.85549E-03 Markov E=    -395.9471375     t=   557520.9
Qu     135450 E=     -396.1571185132 steps=  969 RMS= 0.68353E-03 Markov E=    -395.9471375     t=   557525.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     135451 E=     -396.1558357870 steps=  426 RMS= 0.95575E-03 Markov E=    -396.1571185     t=   557526.4
Qu     135452 E=     2981.3158386928 steps=  825 RMS= 0.63903E-03 Markov E=    -396.1558358     t=   557529.8
Qu     135453 E=     -388.2264208371 steps=  869 RMS= 0.88076E-03 Markov E=    -396.1558358     t=   557533.5
Qu     135454 E=     -389.9105174807 steps=  718 RMS= 0.96056E-03 Markov E=    -396.1558358     t=   557536.4
Qu     135455 E=     -385.0058843089 steps=  559 RMS= 0.88015E-03 Markov E=    -396.1558358     t=   557538.3
Qu     135456 E=     -392.3924299665 steps=  780 RMS= 0.87608E-03 Markov E=    -396.1558358     t=   557541.4
Qu     135457 E=     -390.6096553664 steps= 1138 RMS= 0.78937E-03 Markov E=    -392.3924300     t=   557546.5
Qu     135458 E=     -392.3925708628 steps=  803 RMS= 0.70181E-03 Markov E=    -392.3924300     t=   557549.7
Qu     135459 E=     -392.3924822544 steps=  531 RMS= 0.87421E-03 Markov E=    -392.3925709     t=   557551.6
Qu     135460 E=     -390.3285131268 steps=  681 RMS= 0.93063E-03 Markov E=    -392.3924823     t=   557554.2
Qu     135461 E=     -392.3928962193 steps=  914 RMS= 0.47932E-03 Markov E=    -392.3924823     t=   557558.1
Qu     135462 E=     -393.5653558964 steps=  743 RMS= 0.78371E-03 Markov E=    -392.3928962     t=   557561.1
WARNING - Quench  135463  did not converge
Qu     135463 E=  1047436.8746183390 steps=10000 RMS= 0.52967     Markov E=    -393.5653559     t=   557616.2
Qu     135464 E=     -393.5654381384 steps=  552 RMS= 0.96786E-03 Markov E=    -393.5653559     t=   557618.1
Qu     135465 E=     -392.4205580845 steps=  799 RMS= 0.60711E-03 Markov E=    -393.5654381     t=   557621.3
Qu     135466 E=     -392.7591025167 steps=  450 RMS= 0.95455E-03 Markov E=    -392.4205581     t=   557622.7
Qu     135467 E=     -392.4506359173 steps=  737 RMS= 0.95603E-03 Markov E=    -392.7591025     t=   557625.5
Qu     135468 E=     -386.1381040385 steps=  734 RMS= 0.97480E-03 Markov E=    -392.7591025     t=   557628.4
Qu     135469 E=     -392.7591742763 steps=  787 RMS= 0.77088E-03 Markov E=    -392.7591025     t=   557631.6
Qu     135470 E=     -390.2817431197 steps=  781 RMS= 0.74961E-03 Markov E=    -392.7591743     t=   557634.8
Qu     135471 E=     -390.7999675297 steps=  795 RMS= 0.79450E-03 Markov E=    -392.7591743     t=   557638.0
Qu     135472 E=     -381.1289011739 steps=  834 RMS= 0.92212E-03 Markov E=    -392.7591743     t=   557641.4
Qu     135473 E=     -391.4671553602 steps=  583 RMS= 0.86858E-03 Markov E=    -392.7591743     t=   557643.6
Qu     135474 E=     -392.4205356096 steps=  514 RMS= 0.99838E-03 Markov E=    -392.7591743     t=   557645.3
Qu     135475 E=     -382.8896311410 steps=  834 RMS= 0.94217E-03 Markov E=    -392.4205356     t=   557648.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135476  did not converge
Qu     135476 E=   416612.5013238519 steps= 6457 RMS= 0.35786E-02 Markov E=    -392.4205356     t=   557683.4
Qu     135477 E=     -389.8543487643 steps=  702 RMS= 0.98354E-03 Markov E=    -392.4205356     t=   557686.2
Qu     135478 E=     -393.5654401547 steps=  798 RMS= 0.95917E-03 Markov E=    -392.4205356     t=   557689.6
Qu     135479 E=     -393.5654559329 steps=  559 RMS= 0.72659E-03 Markov E=    -393.5654402     t=   557691.6
WARNING - Quench  135480  did not converge
Qu     135480 E=  1740590.9600988020 steps=10000 RMS= 0.87996E-01 Markov E=    -393.5654559     t=   557746.8
Qu     135481 E=     -386.2505369877 steps=  743 RMS= 0.96516E-03 Markov E=    -393.5654559     t=   557749.7
Qu     135482 E=     -388.2442640255 steps=  738 RMS= 0.83182E-03 Markov E=    -393.5654559     t=   557752.6
Qu     135483 E=     -374.7293126015 steps=  851 RMS= 0.74395E-03 Markov E=    -393.5654559     t=   557756.3
Qu     135484 E=     -388.8314303675 steps=  896 RMS= 0.84456E-03 Markov E=    -393.5654559     t=   557760.1
Qu     135485 E=     -395.0409558402 steps=  866 RMS= 0.96347E-03 Markov E=    -393.5654559     t=   557763.6
Qu     135486 E=     -389.3622583258 steps=  587 RMS= 0.95919E-03 Markov E=    -395.0409558     t=   557765.8
Qu     135487 E=     -395.0438676949 steps=  626 RMS= 0.76528E-03 Markov E=    -395.0409558     t=   557768.1
Qu     135488 E=     -386.7800572144 steps=  775 RMS= 0.92196E-03 Markov E=    -395.0438677     t=   557771.0
Qu     135489 E=     -390.1506984166 steps=  822 RMS= 0.84840E-03 Markov E=    -395.0438677     t=   557774.5
Qu     135490 E=     -395.9184718959 steps=  815 RMS= 0.68458E-03 Markov E=    -390.1506984     t=   557777.8
Qu     135491 E=     -391.4582674341 steps=  703 RMS= 0.88383E-03 Markov E=    -395.9184719     t=   557780.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135492  did not converge
Qu     135492 E=  1066665.0950756110 steps=  213 RMS=  159.58     Markov E=    -395.9184719     t=   557781.9
Qu     135493 E=     -382.3169460726 steps= 1005 RMS= 0.73069E-03 Markov E=    -395.9184719     t=   557786.2
Qu     135494 E=     -395.9184691237 steps=  498 RMS= 0.93350E-03 Markov E=    -395.9184719     t=   557787.9
Qu     135495 E=     -383.1119998743 steps=  927 RMS= 0.84077E-03 Markov E=    -395.9184691     t=   557791.8
Qu     135496 E=     -395.9184509413 steps=  531 RMS= 0.90001E-03 Markov E=    -395.9184691     t=   557793.7
Qu     135497 E=     -372.5982295060 steps= 1038 RMS= 0.71670E-03 Markov E=    -395.9184509     t=   557798.2
Qu     135498 E=     -382.3191817308 steps=  699 RMS= 0.97097E-03 Markov E=    -395.9184509     t=   557800.9
Qu     135499 E=     -395.9181517645 steps=  411 RMS= 0.96637E-03 Markov E=    -395.9184509     t=   557802.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135500  did not converge
Qu     135500 E=     -383.8653105322 steps=  995 RMS=  97.152     Markov E=    -395.9181518     t=   557806.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     135501 E=     -386.2833362038 steps= 1067 RMS= 0.91698E-03 Markov E=    -395.9181518     t=   557811.4
Qu     135502 E=     -386.3538598404 steps=  672 RMS= 0.97213E-03 Markov E=    -395.9181518     t=   557814.1
Qu     135503 E=     -383.1014822551 steps= 1054 RMS= 0.73383E-03 Markov E=    -395.9181518     t=   557818.6
Qu     135504 E=     -394.0173549705 steps=  771 RMS= 0.88460E-03 Markov E=    -395.9181518     t=   557821.8
Qu     135505 E=     -394.0162880124 steps=  827 RMS= 0.79041E-03 Markov E=    -395.9181518     t=   557825.2
Qu     135506 E=     -385.6715801621 steps=  635 RMS= 0.89638E-03 Markov E=    -394.0162880     t=   557827.7
Qu     135507 E=     -394.0174424644 steps= 1096 RMS= 0.83990E-03 Markov E=    -394.0162880     t=   557832.6
Qu     135508 E=     -386.7949392378 steps=  757 RMS= 0.77431E-03 Markov E=    -394.0174425     t=   557835.6
Qu     135509 E=     -394.0173943458 steps=  453 RMS= 0.84802E-03 Markov E=    -394.0174425     t=   557837.1
Qu     135510 E=     -394.0174035519 steps=  599 RMS= 0.79649E-03 Markov E=    -394.0173943     t=   557839.3
Qu     135511 E=     -395.5174563350 steps=  777 RMS= 0.97298E-03 Markov E=    -394.0174036     t=   557842.4
Qu     135512 E=     -387.1861915793 steps=  774 RMS= 0.90124E-03 Markov E=    -395.5174563     t=   557845.4
Qu     135513 E=     3319.7098266515 steps=  629 RMS= 0.94352E-03 Markov E=    -395.5174563     t=   557847.8
Qu     135514 E=     -396.6242936394 steps=  735 RMS= 0.59628E-03 Markov E=    -395.5174563     t=   557850.8
Qu     135515 E=     -396.6242158366 steps=  615 RMS= 0.75890E-03 Markov E=    -396.6242936     t=   557853.0
Qu     135516 E=     -396.6242588367 steps=  673 RMS= 0.54043E-03 Markov E=    -396.6242158     t=   557855.6
Qu     135517 E=     -385.9908186858 steps=  595 RMS= 0.87303E-03 Markov E=    -396.6242588     t=   557857.9
Qu     135518 E=     -389.3874896544 steps=  622 RMS= 0.94791E-03 Markov E=    -396.6242588     t=   557860.2
Qu     135519 E=     -396.7094879919 steps=  700 RMS= 0.87406E-03 Markov E=    -396.6242588     t=   557863.0
Qu     135520 E=     -380.1113566921 steps=  788 RMS= 0.63259E-03 Markov E=    -396.7094880     t=   557866.2
Qu     135521 E=     -395.6319353162 steps=  812 RMS= 0.84304E-03 Markov E=    -396.7094880     t=   557869.6
Qu     135522 E=     -387.3503861039 steps=  920 RMS= 0.78268E-03 Markov E=    -395.6319353     t=   557873.4
Qu     135523 E=     -385.4127903024 steps=  466 RMS= 0.84840E-03 Markov E=    -395.6319353     t=   557874.9
Qu     135524 E=     -385.0814713994 steps=  578 RMS= 0.98710E-03 Markov E=    -395.6319353     t=   557876.9
Qu     135525 E=     -384.5338538268 steps=  713 RMS= 0.84801E-03 Markov E=    -395.6319353     t=   557879.6
Qu     135526 E=     -395.6317887446 steps=  435 RMS= 0.99858E-03 Markov E=    -395.6319353     t=   557880.9
Qu     135527 E=     -391.0379645442 steps=  928 RMS= 0.36238E-03 Markov E=    -395.6317887     t=   557884.8
Qu     135528 E=     -385.8579874376 steps=  659 RMS= 0.77310E-03 Markov E=    -395.6317887     t=   557887.3
Qu     135529 E=     -387.0224685161 steps=  568 RMS= 0.99488E-03 Markov E=    -395.6317887     t=   557889.4
Qu     135530 E=     -395.5068711591 steps=  754 RMS= 0.75897E-03 Markov E=    -395.6317887     t=   557892.4
Qu     135531 E=     -386.4183269709 steps=  701 RMS= 0.91602E-03 Markov E=    -395.5068712     t=   557895.0
Qu     135532 E=     -394.6479882713 steps=  608 RMS= 0.76676E-03 Markov E=    -395.5068712     t=   557897.3
Qu     135533 E=     -387.8889748399 steps=  648 RMS= 0.65975E-03 Markov E=    -394.6479883     t=   557899.8
Qu     135534 E=     -391.5316746438 steps=  508 RMS= 0.86552E-03 Markov E=    -394.6479883     t=   557901.5
Qu     135535 E=     -393.0538766542 steps=  609 RMS= 0.90002E-03 Markov E=    -391.5316746     t=   557903.8
Qu     135536 E=     -384.9854542735 steps=  770 RMS= 0.64044E-03 Markov E=    -393.0538767     t=   557907.0
Qu     135537 E=     -392.5575135788 steps=  629 RMS= 0.87584E-03 Markov E=    -393.0538767     t=   557909.3
Qu     135538 E=     -392.5572342525 steps=  601 RMS= 0.94586E-03 Markov E=    -392.5575136     t=   557911.5
Qu     135539 E=     -389.7853499994 steps=  875 RMS= 0.96685E-03 Markov E=    -392.5572343     t=   557915.3
Qu     135540 E=     -381.6303045781 steps=  674 RMS= 0.88491E-03 Markov E=    -392.5572343     t=   557917.8
Qu     135541 E=     -389.0365099310 steps=  819 RMS= 0.75508E-03 Markov E=    -392.5572343     t=   557921.3
Qu     135542 E=     -392.5580811543 steps=  787 RMS= 0.76760E-03 Markov E=    -392.5572343     t=   557924.5
Qu     135543 E=     -391.1058628866 steps=  433 RMS= 0.96320E-03 Markov E=    -392.5580812     t=   557925.8
Qu     135544 E=     -377.7254972305 steps=  797 RMS= 0.93827E-03 Markov E=    -391.1058629     t=   557929.0
Qu     135545 E=     -391.1058365279 steps=  656 RMS= 0.90816E-03 Markov E=    -391.1058629     t=   557931.6
Qu     135546 E=     -389.9202693168 steps=  645 RMS= 0.90206E-03 Markov E=    -391.1058365     t=   557934.1
Qu     135547 E=     -385.0513269585 steps=  736 RMS= 0.69915E-03 Markov E=    -391.1058365     t=   557937.0
Qu     135548 E=     -391.7861034516 steps=  607 RMS= 0.84475E-03 Markov E=    -391.1058365     t=   557939.3
Qu     135549 E=     -392.2165969308 steps=  635 RMS= 0.98227E-03 Markov E=    -391.7861035     t=   557941.7
Qu     135550 E=     -376.5495089996 steps=  937 RMS= 0.71917E-03 Markov E=    -392.2165969     t=   557945.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     135551 E=     -386.7678222464 steps=  615 RMS= 0.82055E-03 Markov E=    -392.2165969     t=   557947.8
Qu     135552 E=     -384.3042638158 steps=  672 RMS= 0.85594E-03 Markov E=    -392.2165969     t=   557950.4
WARNING - Quench  135553  did not converge
Qu     135553 E=  1047441.0763991690 steps=10000 RMS=  4.8808     Markov E=    -392.2165969     t=   558005.9
Qu     135554 E=     -392.2153486529 steps=  688 RMS= 0.76274E-03 Markov E=    -392.2165969     t=   558008.6
Qu     135555 E=     -391.1032526731 steps=  609 RMS= 0.78158E-03 Markov E=    -392.2153487     t=   558010.8
Qu     135556 E=     -394.7912666374 steps=  721 RMS= 0.90014E-03 Markov E=    -392.2153487     t=   558013.6
Qu     135557 E=     -394.7912262947 steps=  489 RMS= 0.94786E-03 Markov E=    -394.7912666     t=   558015.2
Qu     135558 E=     -394.7912147174 steps=  384 RMS= 0.90985E-03 Markov E=    -394.7912263     t=   558016.3
Qu     135559 E=     -393.1861251007 steps=  782 RMS= 0.54393E-03 Markov E=    -394.7912147     t=   558019.4
Qu     135560 E=     -399.7163092667 steps= 1445 RMS= 0.98645E-03 Markov E=    -393.1861251     t=   558025.9
Qu     135561 E=     -397.8691517095 steps=  514 RMS= 0.83711E-03 Markov E=    -399.7163093     t=   558027.7
Qu     135562 E=     -400.7819042073 steps=  713 RMS= 0.84293E-03 Markov E=    -399.7163093     t=   558030.6
Qu     135563 E=     -391.6061273119 steps=  734 RMS= 0.70476E-03 Markov E=    -400.7819042     t=   558033.6
Qu     135564 E=     -385.7947686358 steps=  658 RMS= 0.94471E-03 Markov E=    -400.7819042     t=   558036.2
Qu     135565 E=     -385.8746660868 steps=  957 RMS= 0.99182E-03 Markov E=    -400.7819042     t=   558040.2
Qu     135566 E=     -399.3549969852 steps=  688 RMS= 0.88827E-03 Markov E=    -400.7819042     t=   558043.0
Qu     135567 E=     -390.8234701671 steps=  520 RMS= 0.86090E-03 Markov E=    -400.7819042     t=   558044.8
Qu     135568 E=     -386.1216492300 steps=  675 RMS= 0.84539E-03 Markov E=    -400.7819042     t=   558047.4
Qu     135569 E=     -381.5248787955 steps=  980 RMS= 0.97855E-03 Markov E=    -400.7819042     t=   558051.5
Qu     135570 E=     -396.6930675677 steps=  951 RMS= 0.96331E-03 Markov E=    -400.7819042     t=   558055.5
Qu     135571 E=     -400.8310252601 steps=  873 RMS= 0.52671E-03 Markov E=    -400.7819042     t=   558059.3
Qu     135572 E=     -395.4206400541 steps=  988 RMS= 0.96027E-03 Markov E=    -400.8310253     t=   558063.6
Qu     135573 E=     -384.8669031317 steps=  702 RMS= 0.64098E-03 Markov E=    -400.8310253     t=   558066.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135574  did not converge
Qu     135574 E=     -392.3534621841 steps=  996 RMS= 0.12600E-01 Markov E=    -400.8310253     t=   558070.9
Qu     135575 E=     -388.1336397055 steps=  827 RMS= 0.89119E-03 Markov E=    -400.8310253     t=   558074.4
Qu     135576 E=     -393.4949561787 steps= 1164 RMS= 0.94843E-03 Markov E=    -400.8310253     t=   558079.6
Qu     135577 E=     -391.6985277580 steps= 1283 RMS= 0.92905E-03 Markov E=    -400.8310253     t=   558085.4
Qu     135578 E=     -400.8309569055 steps=  599 RMS= 0.88238E-03 Markov E=    -400.8310253     t=   558087.6
Qu     135579 E=     -385.9284468221 steps=  809 RMS= 0.90470E-03 Markov E=    -400.8309569     t=   558090.9
Qu     135580 E=     -388.0915597458 steps=  485 RMS= 0.98790E-03 Markov E=    -400.8309569     t=   558092.5
Qu     135581 E=     -399.3584118584 steps=  724 RMS= 0.89695E-03 Markov E=    -400.8309569     t=   558095.4
Qu     135582 E=     -400.8309964709 steps= 1140 RMS= 0.78635E-03 Markov E=    -400.8309569     t=   558100.4
Qu     135583 E=     -400.8309436676 steps=  543 RMS= 0.87996E-03 Markov E=    -400.8309965     t=   558102.3
Qu     135584 E=     -400.8309471882 steps=  644 RMS= 0.97093E-03 Markov E=    -400.8309437     t=   558104.8
Qu     135585 E=     -401.7088318491 steps=  789 RMS= 0.62602E-03 Markov E=    -400.8309472     t=   558108.1
Qu     135586 E=     -401.8090752402 steps=  625 RMS= 0.91403E-03 Markov E=    -401.7088318     t=   558110.4
Qu     135587 E=     -399.7455041854 steps=  665 RMS= 0.97981E-03 Markov E=    -401.8090752     t=   558113.1
WARNING - Quench  135588  did not converge
Qu     135588 E=  1697775.2108681540 steps=10000 RMS=  2.6863     Markov E=    -399.7455042     t=   558168.6
Qu     135589 E=     -399.7497282387 steps=  858 RMS= 0.98181E-03 Markov E=    -399.7455042     t=   558172.2
Qu     135590 E=     -388.5417895758 steps=  758 RMS= 0.88768E-03 Markov E=    -399.7497282     t=   558175.2
Qu     135591 E=     -384.0885092725 steps=  821 RMS= 0.75201E-03 Markov E=    -399.7497282     t=   558178.6
Qu     135592 E=     -400.3780090026 steps=  679 RMS= 0.97718E-03 Markov E=    -399.7497282     t=   558181.3
Qu     135593 E=     -388.2514377256 steps=  721 RMS= 0.75829E-03 Markov E=    -400.3780090     t=   558184.1
Qu     135594 E=     -383.0965376879 steps= 1439 RMS= 0.95029E-03 Markov E=    -400.3780090     t=   558190.8
Qu     135595 E=     -387.2759086442 steps=  852 RMS= 0.86595E-03 Markov E=    -400.3780090     t=   558194.5
Qu     135596 E=     -380.9859519613 steps= 1105 RMS= 0.75624E-03 Markov E=    -400.3780090     t=   558199.5
Qu     135597 E=     -390.8982493295 steps=  688 RMS= 0.74370E-03 Markov E=    -400.3780090     t=   558202.3
Qu     135598 E=     -397.1073032762 steps= 1236 RMS= 0.93383E-03 Markov E=    -400.3780090     t=   558208.1
Qu     135599 E=     -383.8578606056 steps= 1369 RMS= 0.69396E-03 Markov E=    -400.3780090     t=   558214.2
Qu     135600 E=     -394.4687543733 steps=  651 RMS= 0.96762E-03 Markov E=    -400.3780090     t=   558216.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     135601 E=     -401.5155049840 steps=  516 RMS= 0.83745E-03 Markov E=    -400.3780090     t=   558218.5
Qu     135602 E=     -394.1045521447 steps=  765 RMS= 0.54910E-03 Markov E=    -401.5155050     t=   558221.6
Qu     135603 E=     -395.1328340529 steps= 1070 RMS= 0.90371E-03 Markov E=    -401.5155050     t=   558226.2
Qu     135604 E=     -382.9370454658 steps=  737 RMS= 0.97776E-03 Markov E=    -401.5155050     t=   558229.0
Qu     135605 E=     -402.2003042770 steps=  780 RMS= 0.60523E-03 Markov E=    -401.5155050     t=   558232.2
WARNING - Quench  135606  did not converge
Qu     135606 E=   943517.0864062631 steps=10000 RMS= 0.40939     Markov E=    -402.2003043     t=   558286.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135607  did not converge
Qu     135607 E=     -389.7776024412 steps=  995 RMS= 0.67394E-01 Markov E=    -402.2003043     t=   558290.8
Qu     135608 E=     -402.1977867088 steps=  860 RMS= 0.83136E-03 Markov E=    -402.2003043     t=   558294.4
Qu     135609 E=     -402.1998385092 steps=  607 RMS= 0.77983E-03 Markov E=    -402.1977867     t=   558296.6
Qu     135610 E=     -384.4978087636 steps=  927 RMS= 0.90220E-03 Markov E=    -402.1998385     t=   558300.3
Qu     135611 E=     -391.7233222996 steps= 1185 RMS= 0.53186E-03 Markov E=    -402.1998385     t=   558305.4
Qu     135612 E=     2975.3662319315 steps=  982 RMS= 0.97965E-03 Markov E=    -402.1998385     t=   558309.6
Qu     135613 E=     -402.1967656617 steps=  633 RMS= 0.96164E-03 Markov E=    -402.1998385     t=   558311.9
Qu     135614 E=     -394.1390849142 steps=  787 RMS= 0.68404E-03 Markov E=    -402.1967657     t=   558315.1
Qu     135615 E=     -401.3370289739 steps=  626 RMS= 0.97359E-03 Markov E=    -402.1967657     t=   558317.4
Qu     135616 E=     -391.0388877351 steps=  657 RMS= 0.47312E-03 Markov E=    -401.3370290     t=   558320.0
Qu     135617 E=     -402.3233729089 steps=  599 RMS= 0.78903E-03 Markov E=    -401.3370290     t=   558322.1
Qu     135618 E=     -389.9744870521 steps=  769 RMS= 0.93548E-03 Markov E=    -402.3233729     t=   558325.2
Qu     135619 E=     -392.7489466880 steps=  902 RMS= 0.46108E-03 Markov E=    -402.3233729     t=   558329.1
Qu     135620 E=     2110.4273767330 steps=  801 RMS= 0.82243E-03 Markov E=    -402.3233729     t=   558332.4
Qu     135621 E=     -395.2009662201 steps=  613 RMS= 0.86715E-03 Markov E=    -402.3233729     t=   558334.6
WARNING - Quench  135622  did not converge
Qu     135622 E=   426568.6893570499 steps=10000 RMS= 0.61246     Markov E=    -402.3233729     t=   558388.4
Qu     135623 E=     -391.6709931975 steps=  654 RMS= 0.70413E-03 Markov E=    -402.3233729     t=   558390.9
Qu     135624 E=     -396.8253394872 steps=  745 RMS= 0.96205E-03 Markov E=    -402.3233729     t=   558393.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135625  did not converge
Qu     135625 E=   607473.0945131187 steps= 8643 RMS= 0.74353E-02 Markov E=    -402.3233729     t=   558441.1
Qu     135626 E=     -390.1997137603 steps=  803 RMS= 0.82578E-03 Markov E=    -402.3233729     t=   558444.4
Qu     135627 E=     -395.4146922489 steps=  776 RMS= 0.77884E-03 Markov E=    -402.3233729     t=   558447.6
Qu     135628 E=     -402.6737614255 steps=  542 RMS= 0.91987E-03 Markov E=    -402.3233729     t=   558449.5
Qu     135629 E=     -401.8840092214 steps=  597 RMS= 0.89419E-03 Markov E=    -402.6737614     t=   558451.8
Qu     135630 E=     -397.4919773302 steps=  623 RMS= 0.95732E-03 Markov E=    -401.8840092     t=   558454.1
Qu     135631 E=     -389.4267178069 steps=  977 RMS= 0.67979E-03 Markov E=    -401.8840092     t=   558458.3
Qu     135632 E=     -398.2657572004 steps=  892 RMS= 0.77751E-03 Markov E=    -401.8840092     t=   558462.1
Qu     135633 E=     -385.7188107643 steps=  788 RMS= 0.58736E-03 Markov E=    -401.8840092     t=   558465.3
Qu     135634 E=     3318.4391058929 steps=  777 RMS= 0.74227E-03 Markov E=    -401.8840092     t=   558468.5
Qu     135635 E=     -389.8874288779 steps=  900 RMS= 0.57642E-03 Markov E=    -401.8840092     t=   558472.1
Qu     135636 E=     -390.7027971152 steps= 1496 RMS= 0.88457E-03 Markov E=    -401.8840092     t=   558479.0
Qu     135637 E=     -400.2314912153 steps=  704 RMS= 0.79237E-03 Markov E=    -401.8840092     t=   558481.8
Qu     135638 E=     -401.9122698524 steps=  919 RMS= 0.84483E-03 Markov E=    -401.8840092     t=   558485.7
Qu     135639 E=     -401.8992244513 steps=  832 RMS= 0.92809E-03 Markov E=    -401.9122699     t=   558489.1
WARNING - Quench  135640  did not converge
Qu     135640 E=   405359.9100310351 steps=10000 RMS= 0.16907     Markov E=    -401.8992245     t=   558542.7
Qu     135641 E=     -383.6999267818 steps=  937 RMS= 0.84545E-03 Markov E=    -401.8992245     t=   558546.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135642  did not converge
Qu     135642 E=     -385.9597018294 steps=  990 RMS= 0.14073     Markov E=    -401.8992245     t=   558550.8
Qu     135643 E=     -396.8651793282 steps=  888 RMS= 0.86349E-03 Markov E=    -401.8992245     t=   558554.6
Qu     135644 E=     -401.8904311421 steps=  852 RMS= 0.88838E-03 Markov E=    -401.8992245     t=   558558.1
Qu     135645 E=     -393.4664744399 steps= 1149 RMS= 0.81415E-03 Markov E=    -401.8904311     t=   558563.0
Qu     135646 E=     -388.8380445918 steps=  761 RMS= 0.88446E-03 Markov E=    -401.8904311     t=   558566.1
Qu     135647 E=   151332.1470479925 steps= 4200 RMS= 0.87820E-03 Markov E=    -401.8904311     t=   558588.1
Qu     135648 E=     3288.1454866070 steps=  917 RMS= 0.94748E-03 Markov E=    -401.8904311     t=   558592.0
Qu     135649 E=     -382.4234589112 steps=  909 RMS= 0.81243E-03 Markov E=    -401.8904311     t=   558595.8
Qu     135650 E=     -390.0747735969 steps=  808 RMS= 0.91968E-03 Markov E=    -401.8904311     t=   558599.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135651  did not converge
Qu     135651 E=     -400.1661862502 steps=  996 RMS= 0.78606E-02 Markov E=    -401.8904311     t=   558603.4
Qu     135652 E=     -381.4854098735 steps=  786 RMS= 0.79264E-03 Markov E=    -400.1661863     t=   558606.5
Qu     135653 E=     -392.1261295743 steps= 1130 RMS= 0.79597E-03 Markov E=    -400.1661863     t=   558611.3
Qu     135654 E=     -400.1201849912 steps=  510 RMS= 0.99489E-03 Markov E=    -400.1661863     t=   558613.1
Qu     135655 E=     -374.2731593422 steps=  858 RMS= 0.95935E-03 Markov E=    -400.1201850     t=   558616.6
Qu     135656 E=     -400.1201978170 steps=  748 RMS= 0.78902E-03 Markov E=    -400.1201850     t=   558619.6
Qu     135657 E=     -390.4501013475 steps=  856 RMS= 0.92143E-03 Markov E=    -400.1201978     t=   558623.1
Qu     135658 E=     -396.4791806273 steps=  798 RMS= 0.76059E-03 Markov E=    -400.1201978     t=   558626.1
Qu     135659 E=     -400.1485245444 steps=  905 RMS= 0.64996E-03 Markov E=    -400.1201978     t=   558630.0
Qu     135660 E=     -398.1761605741 steps=  712 RMS= 0.77981E-03 Markov E=    -400.1485245     t=   558632.8
Qu     135661 E=     -380.5465510224 steps=  757 RMS= 0.99471E-03 Markov E=    -400.1485245     t=   558635.8
Qu     135662 E=     -388.5117346668 steps=  979 RMS= 0.97751E-03 Markov E=    -400.1485245     t=   558640.2
Qu     135663 E=     -388.0188600422 steps=  853 RMS= 0.81531E-03 Markov E=    -400.1485245     t=   558643.7
Qu     135664 E=     -399.8349765280 steps=  859 RMS= 0.79334E-03 Markov E=    -400.1485245     t=   558647.3
Qu     135665 E=     -400.1487562395 steps=  769 RMS= 0.89095E-03 Markov E=    -399.8349765     t=   558650.3
Qu     135666 E=     -391.0867546329 steps=  646 RMS= 0.96891E-03 Markov E=    -400.1487562     t=   558652.7
Qu     135667 E=     -393.0961176029 steps=  666 RMS= 0.98832E-03 Markov E=    -400.1487562     t=   558655.2
Qu     135668 E=     -400.2496793080 steps=  845 RMS= 0.46217E-03 Markov E=    -400.1487562     t=   558658.6
Qu     135669 E=     -398.1760887842 steps=  585 RMS= 0.98903E-03 Markov E=    -400.2496793     t=   558660.8
Qu     135670 E=     -394.4019435887 steps= 1161 RMS= 0.94315E-03 Markov E=    -400.2496793     t=   558665.8
WARNING - Quench  135671  did not converge
Qu     135671 E=   415955.3391874279 steps=10000 RMS= 0.22998     Markov E=    -400.2496793     t=   558717.7
Qu     135672 E=     -395.2644297970 steps=  509 RMS= 0.94560E-03 Markov E=    -400.2496793     t=   558719.4
Qu     135673 E=     -401.7110546214 steps=  901 RMS= 0.63080E-03 Markov E=    -400.2496793     t=   558723.3
Qu     135674 E=     -400.6742484443 steps=  668 RMS= 0.74051E-03 Markov E=    -401.7110546     t=   558725.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135675  did not converge
Qu     135675 E=     -391.9538998998 steps=  991 RMS= 0.40414E-01 Markov E=    -401.7110546     t=   558730.0
Qu     135676 E=     -397.1410967764 steps=  893 RMS= 0.95956E-03 Markov E=    -401.7110546     t=   558733.7
Qu     135677 E=     -398.1761232268 steps=  899 RMS= 0.81006E-03 Markov E=    -401.7110546     t=   558737.5
Qu     135678 E=     -386.6842189094 steps=  803 RMS= 0.92433E-03 Markov E=    -401.7110546     t=   558740.8
Qu     135679 E=     -399.1236894678 steps=  694 RMS= 0.69212E-03 Markov E=    -401.7110546     t=   558743.6
Qu     135680 E=     -391.0883463144 steps=  686 RMS= 0.67456E-03 Markov E=    -401.7110546     t=   558746.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135681  did not converge
Qu     135681 E=   389368.0218710324 steps= 8479 RMS= 0.19382E-01 Markov E=    -401.7110546     t=   558793.3
Qu     135682 E=     -391.4634744851 steps=  506 RMS= 0.89747E-03 Markov E=    -401.7110546     t=   558795.0
Qu     135683 E=     -401.4926880455 steps=  505 RMS= 0.89432E-03 Markov E=    -401.7110546     t=   558796.7
Qu     135684 E=     -397.4960642736 steps=  505 RMS= 0.80985E-03 Markov E=    -401.4926880     t=   558798.4
WARNING - Quench  135685  did not converge
Qu     135685 E=  1033608.2252726890 steps=10000 RMS= 0.60142     Markov E=    -401.4926880     t=   558850.9
Qu     135686 E=     -403.2143590688 steps=  961 RMS= 0.84692E-03 Markov E=    -401.4926880     t=   558855.0
Qu     135687 E=     -367.5869646896 steps= 1162 RMS= 0.92102E-03 Markov E=    -403.2143591     t=   558860.0
Qu     135688 E=     -399.8573790607 steps=  773 RMS= 0.72921E-03 Markov E=    -403.2143591     t=   558863.1
Qu     135689 E=     -403.2084131981 steps=  665 RMS= 0.77675E-03 Markov E=    -403.2143591     t=   558865.6
WARNING - Quench  135690  did not converge
Qu     135690 E=   969658.0802588739 steps=10000 RMS=  2.6410     Markov E=    -403.2084132     t=   558918.2
Qu     135691 E=     -398.2774267817 steps=  559 RMS= 0.69583E-03 Markov E=    -403.2084132     t=   558920.2
Qu     135692 E=     -392.2000116183 steps=  839 RMS= 0.78907E-03 Markov E=    -403.2084132     t=   558923.7
Qu     135693 E=     -403.2083417381 steps=  418 RMS= 0.85488E-03 Markov E=    -403.2084132     t=   558925.0
Qu     135694 E=     -397.0569286627 steps= 1124 RMS= 0.78459E-03 Markov E=    -403.2083417     t=   558929.9
Qu     135695 E=     -401.1731967512 steps=  535 RMS= 0.98558E-03 Markov E=    -403.2083417     t=   558931.8
Qu     135696 E=     -403.2084244281 steps=  594 RMS= 0.91429E-03 Markov E=    -403.2083417     t=   558934.0
Qu     135697 E=     -400.1477090344 steps=  677 RMS= 0.85742E-03 Markov E=    -403.2084244     t=   558936.6
Qu     135698 E=     3274.2549456633 steps=  863 RMS= 0.71455E-03 Markov E=    -403.2084244     t=   558940.2
Qu     135699 E=     -403.2084514272 steps=  686 RMS= 0.48641E-03 Markov E=    -403.2084244     t=   558942.9
Qu     135700 E=     -401.1906006809 steps=  532 RMS= 0.92144E-03 Markov E=    -403.2084514     t=   558944.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     135701 E=     -388.7373445522 steps=  728 RMS= 0.84950E-03 Markov E=    -403.2084514     t=   558947.6
Qu     135702 E=     -394.2828438754 steps=  751 RMS= 0.78572E-03 Markov E=    -403.2084514     t=   558950.6
Qu     135703 E=     -397.2528631132 steps=  693 RMS= 0.78085E-03 Markov E=    -403.2084514     t=   558953.3
Qu     135704 E=     -397.0017455070 steps=  525 RMS= 0.74929E-03 Markov E=    -403.2084514     t=   558955.1
Qu     135705 E=     -403.1386443371 steps=  473 RMS= 0.93926E-03 Markov E=    -403.2084514     t=   558956.6
Qu     135706 E=     -397.3225292839 steps=  674 RMS= 0.83374E-03 Markov E=    -403.1386443     t=   558959.3
Qu     135707 E=     -402.9315414065 steps=  743 RMS= 0.71386E-03 Markov E=    -403.1386443     t=   558962.3
Qu     135708 E=     -403.1390877428 steps=  619 RMS= 0.79316E-03 Markov E=    -402.9315414     t=   558964.6
Qu     135709 E=     -390.9020232155 steps=  643 RMS= 0.82097E-03 Markov E=    -403.1390877     t=   558967.1
Qu     135710 E=     -394.2374840721 steps=  789 RMS= 0.67069E-03 Markov E=    -403.1390877     t=   558970.3
Qu     135711 E=     -398.2044657269 steps=  620 RMS= 0.91754E-03 Markov E=    -403.1390877     t=   558972.6
Qu     135712 E=     -394.2401570659 steps=  674 RMS= 0.75649E-03 Markov E=    -403.1390877     t=   558975.2
Qu     135713 E=     -392.2687785421 steps=  649 RMS= 0.90278E-03 Markov E=    -403.1390877     t=   558977.6
Qu     135714 E=     -389.3923433296 steps=  658 RMS= 0.88880E-03 Markov E=    -403.1390877     t=   558980.1
Qu     135715 E=     -403.1390306823 steps=  658 RMS= 0.97468E-03 Markov E=    -403.1390877     t=   558982.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135716  did not converge
Qu     135716 E=     -390.6984262446 steps=  995 RMS= 0.96181E-02 Markov E=    -403.1390307     t=   558986.9
Qu     135717 E=     -393.8294257598 steps=  757 RMS= 0.79634E-03 Markov E=    -403.1390307     t=   558990.0
Qu     135718 E=     -403.1390027447 steps=  704 RMS= 0.79891E-03 Markov E=    -403.1390307     t=   558992.8
Qu     135719 E=     -403.1390860966 steps=  555 RMS= 0.93867E-03 Markov E=    -403.1390027     t=   558994.8
Qu     135720 E=     -401.2593265960 steps=  682 RMS= 0.91856E-03 Markov E=    -403.1390861     t=   558997.4
Qu     135721 E=     -393.4406469314 steps=  707 RMS= 0.79915E-03 Markov E=    -403.1390861     t=   559000.3
Qu     135722 E=     -401.4483341621 steps=  616 RMS= 0.92564E-03 Markov E=    -403.1390861     t=   559002.6
Qu     135723 E=     -389.8460709715 steps=  747 RMS= 0.89490E-03 Markov E=    -403.1390861     t=   559005.5
Qu     135724 E=     -400.7148017442 steps=  693 RMS= 0.59209E-03 Markov E=    -403.1390861     t=   559008.2
Qu     135725 E=     -403.1389894193 steps=  472 RMS= 0.86098E-03 Markov E=    -403.1390861     t=   559009.7
Qu     135726 E=     -396.1920150705 steps=  825 RMS= 0.55182E-03 Markov E=    -403.1389894     t=   559013.1
Qu     135727 E=     -403.1391147372 steps=  470 RMS= 0.86296E-03 Markov E=    -403.1389894     t=   559014.6
Qu     135728 E=     -399.4756763834 steps=  717 RMS= 0.92583E-03 Markov E=    -403.1391147     t=   559017.4
Qu     135729 E=     -403.1704814819 steps=  742 RMS= 0.95068E-03 Markov E=    -403.1391147     t=   559020.3
Qu     135730 E=     -403.1451284458 steps=  761 RMS= 0.99146E-03 Markov E=    -403.1704815     t=   559023.4
Qu     135731 E=     -400.2717963622 steps=  881 RMS= 0.85103E-03 Markov E=    -403.1451284     t=   559027.2
Qu     135732 E=     -400.1031385225 steps=  952 RMS= 0.84524E-03 Markov E=    -403.1451284     t=   559031.3
Qu     135733 E=     -403.1391058782 steps=  578 RMS= 0.83219E-03 Markov E=    -403.1451284     t=   559033.4
Qu     135734 E=     -392.0264863877 steps=  652 RMS= 0.81291E-03 Markov E=    -403.1391059     t=   559035.9
Qu     135735 E=     -400.3597261142 steps=  673 RMS= 0.74508E-03 Markov E=    -403.1391059     t=   559038.5
Qu     135736 E=     -403.1475992038 steps=  648 RMS= 0.83716E-03 Markov E=    -403.1391059     t=   559040.9
Qu     135737 E=     -393.5424096198 steps= 1062 RMS= 0.68332E-03 Markov E=    -403.1475992     t=   559045.5
Qu     135738 E=     -402.9308715030 steps=  610 RMS= 0.85253E-03 Markov E=    -403.1475992     t=   559047.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135739  did not converge
Qu     135739 E=     -388.3759281975 steps=  989 RMS= 0.25947E-01 Markov E=    -402.9308715     t=   559052.3
Qu     135740 E=     -403.1390924867 steps=  399 RMS= 0.94338E-03 Markov E=    -402.9308715     t=   559053.5
Qu     135741 E=     -396.8940241650 steps=  544 RMS= 0.80882E-03 Markov E=    -403.1390925     t=   559055.4
Qu     135742 E=     -402.9088292331 steps=  763 RMS= 0.70722E-03 Markov E=    -403.1390925     t=   559058.5
Qu     135743 E=     -374.4049370162 steps=  961 RMS= 0.98546E-03 Markov E=    -402.9088292     t=   559062.4
Qu     135744 E=     -396.0847439237 steps=  749 RMS= 0.94984E-03 Markov E=    -402.9088292     t=   559065.5
Qu     135745 E=     -403.1389492405 steps=  575 RMS= 0.79023E-03 Markov E=    -402.9088292     t=   559067.5
Qu     135746 E=     2100.9927658103 steps=  550 RMS= 0.82259E-03 Markov E=    -403.1389492     t=   559069.5
Qu     135747 E=     -403.1641775795 steps=  646 RMS= 0.93333E-03 Markov E=    -403.1389492     t=   559071.9
Qu     135748 E=     -400.2315221381 steps=  750 RMS= 0.99500E-03 Markov E=    -403.1641776     t=   559074.9
Qu     135749 E=     -401.4269874581 steps=  842 RMS= 0.99329E-03 Markov E=    -403.1641776     t=   559078.3
Qu     135750 E=     -395.5143565992 steps=  547 RMS= 0.91329E-03 Markov E=    -403.1641776     t=   559080.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     135751 E=     -403.1390776544 steps=  493 RMS= 0.89281E-03 Markov E=    -403.1641776     t=   559081.9
Qu     135752 E=     -403.1404495268 steps=  662 RMS= 0.61728E-03 Markov E=    -403.1390777     t=   559084.4
Qu     135753 E=     -403.1391057098 steps=  858 RMS= 0.92870E-03 Markov E=    -403.1404495     t=   559088.1
Qu     135754 E=     -397.1288776066 steps=  921 RMS= 0.90858E-03 Markov E=    -403.1391057     t=   559092.1
Qu     135755 E=     -379.5404951899 steps=  935 RMS= 0.76986E-03 Markov E=    -403.1391057     t=   559096.0
Qu     135756 E=     -401.0612825892 steps=  403 RMS= 0.99012E-03 Markov E=    -403.1391057     t=   559097.2
Qu     135757 E=     -395.0474390663 steps=  606 RMS= 0.82849E-03 Markov E=    -401.0612826     t=   559099.4
Qu     135758 E=     -401.0616612310 steps=  570 RMS= 0.97870E-03 Markov E=    -401.0612826     t=   559101.5
Qu     135759 E=     -382.1922031164 steps=  890 RMS= 0.64867E-03 Markov E=    -401.0616612     t=   559105.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135760  did not converge
Qu     135760 E=     -396.2961926568 steps=  990 RMS= 0.11421E+07 Markov E=    -401.0616612     t=   559109.3
Qu     135761 E=     -388.2336507481 steps=  534 RMS= 0.76453E-03 Markov E=    -401.0616612     t=   559111.2
Qu     135762 E=   145915.1675902218 steps= 5271 RMS= 0.74905E-03 Markov E=    -401.0616612     t=   559138.0
Qu     135763 E=     -397.4882234031 steps=  599 RMS= 0.97497E-03 Markov E=    -401.0616612     t=   559140.2
Qu     135764 E=     -395.1986971718 steps=  703 RMS= 0.85775E-03 Markov E=    -401.0616612     t=   559142.9
Qu     135765 E=     -397.5214453769 steps=  685 RMS= 0.86864E-03 Markov E=    -401.0616612     t=   559145.6
Qu     135766 E=     -387.8681261368 steps=  632 RMS= 0.69895E-03 Markov E=    -401.0616612     t=   559147.9
Qu     135767 E=     -403.1390114739 steps=  670 RMS= 0.96618E-03 Markov E=    -401.0616612     t=   559150.4
WARNING - Quench  135768  did not converge
Qu     135768 E=  1244343.7391031360 steps=10000 RMS=  3.5402     Markov E=    -403.1390115     t=   559203.6
Qu     135769 E=     -394.1968609946 steps=  939 RMS= 0.98016E-03 Markov E=    -403.1390115     t=   559207.7
Qu     135770 E=     -400.1000029188 steps=  916 RMS= 0.96697E-03 Markov E=    -403.1390115     t=   559211.4
Qu     135771 E=     -403.1391030990 steps=  589 RMS= 0.89203E-03 Markov E=    -403.1390115     t=   559213.6
Qu     135772 E=     -403.1390778546 steps=  700 RMS= 0.95763E-03 Markov E=    -403.1391031     t=   559216.4
WARNING - Quench  135773  did not converge
Qu     135773 E=   598669.8285203137 steps=10000 RMS= 0.32840E-01 Markov E=    -403.1390779     t=   559271.2
Qu     135774 E=     -401.2914042725 steps=  706 RMS= 0.76431E-03 Markov E=    -403.1390779     t=   559273.9
Qu     135775 E=     -402.9655985516 steps=  649 RMS= 0.97490E-03 Markov E=    -403.1390779     t=   559276.4
Qu     135776 E=     -402.2264464660 steps=  796 RMS= 0.66568E-03 Markov E=    -402.9655986     t=   559279.6
Qu     135777 E=     -405.0591044660 steps=  490 RMS= 0.96057E-03 Markov E=    -402.2264465     t=   559281.2
Qu     135778 E=     -399.0523602521 steps=  493 RMS= 0.98388E-03 Markov E=    -405.0591045     t=   559282.8
Qu     135779 E=     -405.0591040746 steps=  444 RMS= 0.75070E-03 Markov E=    -405.0591045     t=   559284.2
Qu     135780 E=     -405.0251915836 steps=  759 RMS= 0.77334E-03 Markov E=    -405.0591041     t=   559287.3
Qu     135781 E=     -401.0300957914 steps=  573 RMS= 0.86940E-03 Markov E=    -405.0251916     t=   559289.3
Qu     135782 E=     -377.5395496137 steps=  650 RMS= 0.82024E-03 Markov E=    -405.0251916     t=   559291.7
Qu     135783 E=     -399.9282220681 steps=  834 RMS= 0.95578E-03 Markov E=    -405.0251916     t=   559295.2
Qu     135784 E=     -366.0861047471 steps=  898 RMS= 0.95994E-03 Markov E=    -405.0251916     t=   559298.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135785  did not converge
Qu     135785 E=     -392.3966060429 steps=  994 RMS= 0.40249E-02 Markov E=    -405.0251916     t=   559303.3
Qu     135786 E=     -394.7407730393 steps=  648 RMS= 0.80716E-03 Markov E=    -405.0251916     t=   559305.9
Qu     135787 E=     -403.3450366592 steps=  655 RMS= 0.83178E-03 Markov E=    -405.0251916     t=   559308.4
Qu     135788 E=     -392.3023209200 steps=  761 RMS= 0.75335E-03 Markov E=    -403.3450367     t=   559311.4
Qu     135789 E=     -397.8360086746 steps=  804 RMS= 0.63812E-03 Markov E=    -403.3450367     t=   559314.8
Qu     135790 E=     -392.5887137841 steps=  644 RMS= 0.92688E-03 Markov E=    -403.3450367     t=   559317.1
Qu     135791 E=     -395.6555772631 steps=  775 RMS= 0.85641E-03 Markov E=    -403.3450367     t=   559320.3
Qu     135792 E=     -388.8364942938 steps=  767 RMS= 0.92892E-03 Markov E=    -403.3450367     t=   559323.4
Qu     135793 E=     -395.2661453725 steps=  772 RMS= 0.86678E-03 Markov E=    -403.3450367     t=   559326.4
Qu     135794 E=     -399.5753259330 steps=  506 RMS= 0.84558E-03 Markov E=    -403.3450367     t=   559328.1
Qu     135795 E=     -390.9929952260 steps=  634 RMS= 0.90721E-03 Markov E=    -403.3450367     t=   559330.5
Qu     135796 E=     -405.0586775979 steps=  729 RMS= 0.98992E-03 Markov E=    -403.3450367     t=   559333.3
Qu     135797 E=     -405.0590784095 steps=  423 RMS= 0.93408E-03 Markov E=    -405.0586776     t=   559334.6
Qu     135798 E=     -391.4497647167 steps=  769 RMS= 0.51237E-03 Markov E=    -405.0590784     t=   559337.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135799  did not converge
Qu     135799 E=   912939.0543665881 steps= 8754 RMS= 0.37345E-01 Markov E=    -405.0590784     t=   559385.9
Qu     135800 E=     -400.6775872361 steps=  829 RMS= 0.81606E-03 Markov E=    -405.0590784     t=   559389.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     135801 E=     -403.2996764551 steps=  502 RMS= 0.73180E-03 Markov E=    -405.0590784     t=   559390.9
Qu     135802 E=     -388.1189930178 steps=  834 RMS= 0.84435E-03 Markov E=    -405.0590784     t=   559394.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135803  did not converge
Qu     135803 E=  1068565.9606012390 steps= 7656 RMS= 0.49244E-01 Markov E=    -405.0590784     t=   559435.8
Qu     135804 E=     -394.7325879994 steps=  820 RMS= 0.64604E-03 Markov E=    -405.0590784     t=   559439.2
Qu     135805 E=     -378.5195372753 steps=  819 RMS= 0.86337E-03 Markov E=    -405.0590784     t=   559442.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135806  did not converge
Qu     135806 E=     -398.0589429637 steps=  995 RMS= 0.33145E-02 Markov E=    -405.0590784     t=   559446.6
Qu     135807 E=     -405.0591235964 steps=  456 RMS= 0.79873E-03 Markov E=    -405.0590784     t=   559448.1
Qu     135808 E=     -393.4179738267 steps=  754 RMS= 0.72727E-03 Markov E=    -405.0591236     t=   559451.1
Qu     135809 E=     -405.6437299135 steps=  772 RMS= 0.84188E-03 Markov E=    -405.0591236     t=   559454.1
Qu     135810 E=     -401.2897688487 steps=  824 RMS= 0.66182E-03 Markov E=    -405.6437299     t=   559457.5
Qu     135811 E=     -404.0791504262 steps=  654 RMS= 0.95842E-03 Markov E=    -405.6437299     t=   559460.0
Qu     135812 E=     -400.0543873698 steps=  571 RMS= 0.85909E-03 Markov E=    -405.6437299     t=   559462.0
Qu     135813 E=     -375.5519454599 steps=  743 RMS= 0.98155E-03 Markov E=    -405.6437299     t=   559465.1
Qu     135814 E=     -387.2603722059 steps=  860 RMS= 0.95869E-03 Markov E=    -405.6437299     t=   559468.6
Qu     135815 E=     -384.6610979513 steps=  615 RMS= 0.75149E-03 Markov E=    -405.6437299     t=   559470.9
Qu     135816 E=     -397.1637151068 steps=  966 RMS= 0.68534E-03 Markov E=    -405.6437299     t=   559474.8
Qu     135817 E=     -393.6997153869 steps=  908 RMS= 0.83313E-03 Markov E=    -405.6437299     t=   559478.5
Qu     135818 E=     -405.6327926639 steps=  479 RMS= 0.91594E-03 Markov E=    -405.6437299     t=   559480.1
Qu     135819 E=     -385.9553627247 steps=  756 RMS= 0.99633E-03 Markov E=    -405.6327927     t=   559483.2
Qu     135820 E=     -405.5460161713 steps=  661 RMS= 0.81761E-03 Markov E=    -405.6327927     t=   559485.7
Qu     135821 E=     -404.3812995049 steps=  952 RMS= 0.44479E-03 Markov E=    -405.5460162     t=   559489.9
Qu     135822 E=     -404.3726369550 steps=  852 RMS= 0.81225E-03 Markov E=    -405.5460162     t=   559493.4
Qu     135823 E=     -401.8152525680 steps=  791 RMS= 0.89457E-03 Markov E=    -404.3726370     t=   559496.6
Qu     135824 E=     -396.3122871905 steps=  724 RMS= 0.78712E-03 Markov E=    -404.3726370     t=   559499.5
Qu     135825 E=     3321.4006836859 steps= 1013 RMS= 0.67953E-03 Markov E=    -404.3726370     t=   559503.7
Qu     135826 E=     -398.0937017293 steps=  606 RMS= 0.85573E-03 Markov E=    -404.3726370     t=   559505.9
Qu     135827 E=     -401.8345264115 steps=  477 RMS= 0.86029E-03 Markov E=    -404.3726370     t=   559507.4
Qu     135828 E=     -404.3732887255 steps=  443 RMS= 0.80747E-03 Markov E=    -404.3726370     t=   559508.8
Qu     135829 E=     -404.3061976050 steps=  780 RMS= 0.79136E-03 Markov E=    -404.3732887     t=   559512.0
Qu     135830 E=     -396.8607131982 steps=  735 RMS= 0.72567E-03 Markov E=    -404.3061976     t=   559514.9
Qu     135831 E=     -400.2278387141 steps=  607 RMS= 0.88231E-03 Markov E=    -404.3061976     t=   559517.1
Qu     135832 E=     -394.9391450363 steps=  704 RMS= 0.95063E-03 Markov E=    -404.3061976     t=   559519.9
Qu     135833 E=     -405.0591118915 steps=  589 RMS= 0.97542E-03 Markov E=    -404.3061976     t=   559522.0
Qu     135834 E=     -405.0591389287 steps=  713 RMS= 0.75317E-03 Markov E=    -405.0591119     t=   559524.8
Qu     135835 E=     -391.7858702226 steps=  789 RMS= 0.68996E-03 Markov E=    -405.0591389     t=   559528.0
Qu     135836 E=     -405.0591039910 steps=  461 RMS= 0.68923E-03 Markov E=    -405.0591389     t=   559529.4
Qu     135837 E=     -392.4353601116 steps=  641 RMS= 0.89768E-03 Markov E=    -405.0591040     t=   559531.8
Qu     135838 E=     3319.2448794108 steps= 1060 RMS= 0.93950E-03 Markov E=    -405.0591040     t=   559536.4
Qu     135839 E=     -393.3216206498 steps=  707 RMS= 0.91086E-03 Markov E=    -405.0591040     t=   559539.1
Qu     135840 E=     -402.7640741657 steps=  565 RMS= 0.92246E-03 Markov E=    -405.0591040     t=   559541.2
Qu     135841 E=     -403.1390729828 steps=  538 RMS= 0.99689E-03 Markov E=    -405.0591040     t=   559543.1
Qu     135842 E=     3310.6256651796 steps=  911 RMS= 0.80253E-03 Markov E=    -405.0591040     t=   559547.0
Qu     135843 E=     -397.8565502204 steps=  888 RMS= 0.68461E-03 Markov E=    -405.0591040     t=   559550.6
Qu     135844 E=     -403.2973159375 steps=  793 RMS= 0.89767E-03 Markov E=    -405.0591040     t=   559553.9
Qu     135845 E=     -395.1840619729 steps=  728 RMS= 0.99757E-03 Markov E=    -403.2973159     t=   559556.7
Qu     135846 E=     -393.9083540026 steps=  746 RMS= 0.80786E-03 Markov E=    -403.2973159     t=   559559.7
Qu     135847 E=     -363.1836052128 steps=  924 RMS= 0.88978E-03 Markov E=    -403.2973159     t=   559563.7
Qu     135848 E=     -398.5415499515 steps=  694 RMS= 0.84317E-03 Markov E=    -403.2973159     t=   559566.4
WARNING - Quench  135849  did not converge
Qu     135849 E=  1020781.1266040360 steps=10000 RMS= 0.11077     Markov E=    -403.2973159     t=   559619.7
Qu     135850 E=     -399.4600671395 steps=  527 RMS= 0.80102E-03 Markov E=    -403.2973159     t=   559621.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     135851 E=     -397.1032448262 steps=  711 RMS= 0.78156E-03 Markov E=    -403.2973159     t=   559624.3
Qu     135852 E=     -400.8762631282 steps=  572 RMS= 0.95710E-03 Markov E=    -403.2973159     t=   559626.4
Qu     135853 E=     -386.3243392060 steps=  707 RMS= 0.75047E-03 Markov E=    -403.2973159     t=   559629.1
Qu     135854 E=     -398.7171117150 steps=  432 RMS= 0.99939E-03 Markov E=    -403.2973159     t=   559630.5
Qu     135855 E=     -395.2991950303 steps=  873 RMS= 0.65379E-03 Markov E=    -398.7171117     t=   559634.2
Qu     135856 E=     -395.7355268208 steps=  674 RMS= 0.75009E-03 Markov E=    -398.7171117     t=   559636.8
Qu     135857 E=     -392.7741574803 steps= 1054 RMS= 0.83973E-03 Markov E=    -398.7171117     t=   559641.5
Qu     135858 E=     -356.5815448043 steps=  868 RMS= 0.74335E-03 Markov E=    -398.7171117     t=   559645.1
Qu     135859 E=     -398.9330471700 steps=  689 RMS= 0.88774E-03 Markov E=    -398.7171117     t=   559647.8
Qu     135860 E=     -398.9330687673 steps=  470 RMS= 0.89978E-03 Markov E=    -398.9330472     t=   559649.4
Qu     135861 E=     -397.9036811324 steps=  509 RMS= 0.98875E-03 Markov E=    -398.9330688     t=   559651.1
Qu     135862 E=     -397.6162350617 steps=  501 RMS= 0.82279E-03 Markov E=    -398.9330688     t=   559652.8
Qu     135863 E=     -377.5708460779 steps=  872 RMS= 0.85622E-03 Markov E=    -397.6162351     t=   559656.4
Qu     135864 E=     -399.8657136568 steps=  795 RMS= 0.88220E-03 Markov E=    -397.6162351     t=   559659.6
Qu     135865 E=     -396.1987390418 steps=  636 RMS= 0.92679E-03 Markov E=    -399.8657137     t=   559661.9
Qu     135866 E=     -380.9044965621 steps=  858 RMS= 0.87924E-03 Markov E=    -399.8657137     t=   559665.5
Qu     135867 E=     -390.3039289100 steps=  950 RMS= 0.53236E-03 Markov E=    -399.8657137     t=   559669.3
Qu     135868 E=     -383.7676505925 steps=  892 RMS= 0.96172E-03 Markov E=    -399.8657137     t=   559672.8
Qu     135869 E=     -403.2996928306 steps=  509 RMS= 0.70972E-03 Markov E=    -399.8657137     t=   559674.5
Qu     135870 E=     -396.6822703793 steps=  738 RMS= 0.78709E-03 Markov E=    -403.2996928     t=   559677.5
Qu     135871 E=     -394.5593610796 steps=  586 RMS= 0.91309E-03 Markov E=    -403.2996928     t=   559679.6
Qu     135872 E=     -403.7280683826 steps=  506 RMS= 0.99452E-03 Markov E=    -403.2996928     t=   559681.4
Qu     135873 E=     -403.7280739226 steps=  614 RMS= 0.95863E-03 Markov E=    -403.7280684     t=   559683.7
Qu     135874 E=     -393.1571168959 steps=  559 RMS= 0.97852E-03 Markov E=    -403.7280739     t=   559685.7
Qu     135875 E=     -399.2426612675 steps=  748 RMS= 0.98805E-03 Markov E=    -403.7280739     t=   559688.7
Qu     135876 E=     -391.0919449044 steps=  591 RMS= 0.78477E-03 Markov E=    -403.7280739     t=   559690.8
Qu     135877 E=     -391.0762126935 steps=  669 RMS= 0.68754E-03 Markov E=    -403.7280739     t=   559693.3
Qu     135878 E=     -400.6876339239 steps=  832 RMS= 0.81647E-03 Markov E=    -403.7280739     t=   559696.7
Qu     135879 E=     -401.8344584678 steps=  631 RMS= 0.86830E-03 Markov E=    -403.7280739     t=   559699.0
Qu     135880 E=     -401.8909360028 steps=  684 RMS= 0.99213E-03 Markov E=    -403.7280739     t=   559701.6
Qu     135881 E=     -395.1042961303 steps=  685 RMS= 0.93452E-03 Markov E=    -403.7280739     t=   559704.2
Qu     135882 E=     -400.5151962852 steps=  722 RMS= 0.78475E-03 Markov E=    -403.7280739     t=   559707.0
Qu     135883 E=     -383.7695119861 steps=  972 RMS= 0.81455E-03 Markov E=    -403.7280739     t=   559711.2
Qu     135884 E=     -387.9438682035 steps=  783 RMS= 0.73566E-03 Markov E=    -403.7280739     t=   559714.3
Qu     135885 E=     -400.6661121800 steps=  488 RMS= 0.83151E-03 Markov E=    -403.7280739     t=   559715.9
Qu     135886 E=     -386.2514070375 steps=  694 RMS= 0.81531E-03 Markov E=    -403.7280739     t=   559718.6
Qu     135887 E=     -403.7972503875 steps=  445 RMS= 0.97642E-03 Markov E=    -403.7280739     t=   559720.0
Qu     135888 E=     -403.8002545681 steps=  671 RMS= 0.87910E-03 Markov E=    -403.7972504     t=   559722.6
Qu     135889 E=     -401.9555073212 steps= 1153 RMS= 0.94397E-03 Markov E=    -403.8002546     t=   559727.8
Qu     135890 E=     -374.3545834773 steps=  708 RMS= 0.81433E-03 Markov E=    -403.8002546     t=   559730.6
Qu     135891 E=     -400.3002509705 steps=  917 RMS= 0.90656E-03 Markov E=    -403.8002546     t=   559734.4
Qu     135892 E=     -403.7972298095 steps=  454 RMS= 0.71987E-03 Markov E=    -403.8002546     t=   559735.9
Qu     135893 E=     -403.5904706913 steps=  454 RMS= 0.98779E-03 Markov E=    -403.7972298     t=   559737.3
Qu     135894 E=     -402.1211843615 steps=  460 RMS= 0.89356E-03 Markov E=    -403.5904707     t=   559738.8
Qu     135895 E=     -401.9552776740 steps=  619 RMS= 0.97248E-03 Markov E=    -403.5904707     t=   559741.1
Qu     135896 E=     -400.3426480051 steps=  726 RMS= 0.75408E-03 Markov E=    -403.5904707     t=   559744.0
Qu     135897 E=     -405.1356260618 steps=  657 RMS= 0.81578E-03 Markov E=    -403.5904707     t=   559746.5
Qu     135898 E=     -405.1289757114 steps=  408 RMS= 0.81779E-03 Markov E=    -405.1356261     t=   559747.7
Qu     135899 E=     -401.9554237525 steps=  944 RMS= 0.99898E-03 Markov E=    -405.1289757     t=   559751.7
Qu     135900 E=     -402.1212711753 steps=  446 RMS= 0.98909E-03 Markov E=    -401.9554238     t=   559753.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     135901 E=     -403.4202056959 steps=  638 RMS= 0.88151E-03 Markov E=    -402.1212712     t=   559755.6
Qu     135902 E=     -384.6845573528 steps=  779 RMS= 0.90086E-03 Markov E=    -403.4202057     t=   559758.6
Qu     135903 E=     -401.8966383193 steps=  762 RMS= 0.78294E-03 Markov E=    -403.4202057     t=   559761.7
Qu     135904 E=     -402.9691632648 steps=  957 RMS= 0.64471E-03 Markov E=    -401.8966383     t=   559765.7
Qu     135905 E=     -399.5964366710 steps= 1278 RMS= 0.66175E-03 Markov E=    -402.9691633     t=   559771.7
WARNING - Quench  135906  did not converge
Qu     135906 E=  1034717.9271541370 steps=10000 RMS=  3.2765     Markov E=    -402.9691633     t=   559824.9
Qu     135907 E=     -402.9207169936 steps=  663 RMS= 0.80089E-03 Markov E=    -402.9691633     t=   559827.5
Qu     135908 E=     -402.7383354297 steps=  747 RMS= 0.99090E-03 Markov E=    -402.9207170     t=   559830.4
Qu     135909 E=     -402.9086363911 steps=  656 RMS= 0.98214E-03 Markov E=    -402.7383354     t=   559832.9
Qu     135910 E=     -395.9083100302 steps=  458 RMS= 0.87972E-03 Markov E=    -402.9086364     t=   559834.3
Qu     135911 E=     -398.7353017808 steps=  667 RMS= 0.96048E-03 Markov E=    -402.9086364     t=   559836.8
Qu     135912 E=     -402.9093344796 steps=  511 RMS= 0.97996E-03 Markov E=    -402.9086364     t=   559838.6
Qu     135913 E=     -391.4299905802 steps=  683 RMS= 0.68386E-03 Markov E=    -402.9093345     t=   559841.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135914  did not converge
Qu     135914 E=     -399.7849796124 steps=  984 RMS= 0.88163E-01 Markov E=    -402.9093345     t=   559845.7
Qu     135915 E=     3270.2766040341 steps=  950 RMS= 0.84852E-03 Markov E=    -402.9093345     t=   559849.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135916  did not converge
Qu     135916 E=   403395.7309288497 steps= 8611 RMS= 0.26275E-02 Markov E=    -402.9093345     t=   559896.2
Qu     135917 E=     -402.9211400318 steps=  825 RMS= 0.84858E-03 Markov E=    -402.9093345     t=   559899.6
Qu     135918 E=     -393.5025088023 steps=  451 RMS= 0.96790E-03 Markov E=    -402.9211400     t=   559901.0
Qu     135919 E=     -400.9143618077 steps=  667 RMS= 0.99101E-03 Markov E=    -402.9211400     t=   559903.5
Qu     135920 E=     -400.2395652138 steps=  786 RMS= 0.97746E-03 Markov E=    -402.9211400     t=   559906.7
Qu     135921 E=     -395.1690708454 steps=  910 RMS= 0.76824E-03 Markov E=    -402.9211400     t=   559910.6
Qu     135922 E=     -397.3751009604 steps=  487 RMS= 0.93005E-03 Markov E=    -402.9211400     t=   559912.1
Qu     135923 E=     -402.9246602546 steps=  669 RMS= 0.73071E-03 Markov E=    -402.9211400     t=   559914.7
Qu     135924 E=     -402.9215871724 steps=  968 RMS= 0.95800E-03 Markov E=    -402.9246603     t=   559918.8
Qu     135925 E=     -403.3468848849 steps=  824 RMS= 0.88193E-03 Markov E=    -402.9215872     t=   559922.1
Qu     135926 E=     -386.4468396256 steps=  824 RMS= 0.84267E-03 Markov E=    -403.3468849     t=   559925.6
Qu     135927 E=     -401.1793469308 steps=  865 RMS= 0.87332E-03 Markov E=    -403.3468849     t=   559929.1
Qu     135928 E=     -401.2373226812 steps=  766 RMS= 0.99117E-03 Markov E=    -401.1793469     t=   559932.2
Qu     135929 E=     -387.8891832604 steps=  781 RMS= 0.96757E-03 Markov E=    -401.2373227     t=   559935.3
Qu     135930 E=     -393.6966434934 steps=  541 RMS= 0.78472E-03 Markov E=    -401.2373227     t=   559937.2
Qu     135931 E=     -388.9795674109 steps=  639 RMS= 0.86098E-03 Markov E=    -401.2373227     t=   559939.6
Qu     135932 E=     -395.9451787868 steps=  826 RMS= 0.80816E-03 Markov E=    -401.2373227     t=   559942.9
Qu     135933 E=     -401.1815402760 steps=  722 RMS= 0.92616E-03 Markov E=    -401.2373227     t=   559945.7
Qu     135934 E=     -394.3651870166 steps=  565 RMS= 0.86593E-03 Markov E=    -401.1815403     t=   559947.8
Qu     135935 E=     -397.5667453053 steps=  838 RMS= 0.98505E-03 Markov E=    -401.1815403     t=   559951.2
Qu     135936 E=     -397.5560795045 steps=  637 RMS= 0.92312E-03 Markov E=    -397.5667453     t=   559953.5
Qu     135937 E=     -395.6713136769 steps=  746 RMS= 0.85390E-03 Markov E=    -397.5560795     t=   559956.5
Qu     135938 E=     -398.3282466363 steps=  694 RMS= 0.77370E-03 Markov E=    -397.5560795     t=   559959.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135939  did not converge
Qu     135939 E=     -390.2748176591 steps=  991 RMS=  82.541     Markov E=    -398.3282466     t=   559963.4
Qu     135940 E=     -391.1141903227 steps=  542 RMS= 0.94271E-03 Markov E=    -398.3282466     t=   559965.4
Qu     135941 E=     -386.7562896452 steps=  801 RMS= 0.57549E-03 Markov E=    -398.3282466     t=   559968.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135942  did not converge
Qu     135942 E=   419038.3292002044 steps= 9388 RMS= 0.13758E-01 Markov E=    -398.3282466     t=   560017.6
Qu     135943 E=     -379.8478692271 steps=  751 RMS= 0.99044E-03 Markov E=    -398.3282466     t=   560020.6
Qu     135944 E=     -397.7884531184 steps=  489 RMS= 0.96992E-03 Markov E=    -398.3282466     t=   560022.2
Qu     135945 E=     -394.2297821262 steps=  698 RMS= 0.59136E-03 Markov E=    -397.7884531     t=   560025.0
Qu     135946 E=     -397.9913572213 steps= 1149 RMS= 0.95355E-03 Markov E=    -397.7884531     t=   560030.1
Qu     135947 E=     -397.9913343145 steps=  512 RMS= 0.61593E-03 Markov E=    -397.9913572     t=   560031.8
Qu     135948 E=     -397.9913353605 steps=  664 RMS= 0.94565E-03 Markov E=    -397.9913343     t=   560034.3
Qu     135949 E=     -398.3299320858 steps=  515 RMS= 0.84739E-03 Markov E=    -397.9913354     t=   560036.1
Qu     135950 E=     -391.2112924430 steps=  715 RMS= 0.93596E-03 Markov E=    -398.3299321     t=   560038.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu     135951 E=     -397.7126345093 steps=  464 RMS= 0.95220E-03 Markov E=    -398.3299321     t=   560040.3
Qu     135952 E=     -388.1949634402 steps=  830 RMS= 0.86758E-03 Markov E=    -398.3299321     t=   560043.6
WARNING - Quench  135953  did not converge
Qu     135953 E=   969219.3722655323 steps=10000 RMS=  1.0088     Markov E=    -398.3299321     t=   560096.7
Qu     135954 E=     -397.5592453032 steps=  750 RMS= 0.88145E-03 Markov E=    -398.3299321     t=   560099.7
Qu     135955 E=     4018.6730761657 steps=  716 RMS= 0.73158E-03 Markov E=    -398.3299321     t=   560102.6
Qu     135956 E=     -397.4631079920 steps=  539 RMS= 0.98698E-03 Markov E=    -398.3299321     t=   560104.4
Qu     135957 E=     -389.1934888979 steps=  700 RMS= 0.96980E-03 Markov E=    -397.4631080     t=   560107.2
WARNING - Quench  135958  did not converge
Qu     135958 E=   969215.1364096903 steps=10000 RMS= 0.84503     Markov E=    -397.4631080     t=   560159.3
Qu     135959 E=     -384.4987695926 steps=  925 RMS= 0.98176E-03 Markov E=    -397.4631080     t=   560163.2
Qu     135960 E=     -396.1042276653 steps=  734 RMS= 0.80201E-03 Markov E=    -397.4631080     t=   560166.2
Qu     135961 E=     -396.2520506284 steps=  721 RMS= 0.79691E-03 Markov E=    -397.4631080     t=   560169.0
Qu     135962 E=     -373.7346057674 steps=  919 RMS= 0.88630E-03 Markov E=    -397.4631080     t=   560172.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  135963  did not converge
Qu     135963 E=     -383.0312058238 steps=  980 RMS= 0.78203E-02 Markov E=    -397.4631080     t=   560177.0
Qu     135964 E=     -397.4631180039 steps=  707 RMS= 0.81221E-03 Markov E=    -397.4631080     t=   560179.7
Qu     135965 E=     -387.6784939056 steps=  593 RMS= 0.92598E-03 Markov E=    -397.4631180     t=   560181.8
Qu     135966 E=     -397.4643514919 steps=  736 RMS= 0.82181E-03 Markov E=    -397.4631180     t=   560184.7
Qu     135967 E=     -388.8024586638 steps=  738 RMS= 0.82596E-03 Markov E=    -397.4643515     t=   560187.6
Qu     135968 E=     -383.9140056900 steps= 1271 RMS= 0.94034E-03 Markov E=    -397.4643515     t=   560193.4
WARNING - Quench  135969  did not converge
Qu     135969 E=  1070592.4618342380 steps=10000 RMS= 0.32992E-01 Markov E=    -397.4643515     t=   560247.4
Qu     135970 E=     -397.4657774643 steps=  841 RMS= 0.83326E-03 Markov E=    -397.4643515     t=   560250.9
Qu     135971 E=     -387.4089240589 steps=  903 RMS= 0.75425E-03 Markov E=    -397.4657775     t=   560254.6
Qu     135972 E=     -394.4687014676 steps=  710 RMS= 0.91587E-03 Markov E=    -397.4657775     t=   560257.5
Qu     135973 E=     -382.9262012752 steps=  624 RMS= 0.82538E-03 Markov E=    -397.4657775     t=   560259.5
Qu     135974 E=     -378.7699534625 steps=  994 RMS= 0.79363E-03 Markov E=    -397.4657775     t=   560263.8
Qu     135975 E=     -397.4254963166 steps=  755 RMS= 0.76790E-03 Markov E=    -397.4657775     t=   560266.6
Qu     135976 E=     -398.0509842857 steps=  637 RMS= 0.80345E-03 Markov E=    -397.4254963     t=   560269.0
Qu     135977 E=     -395.1437371912 steps=  867 RMS= 0.78679E-03 Markov E=    -398.0509843     t=   560272.6
Qu     135978 E=     -398.0510010371 steps=  749 RMS= 0.84925E-03 Markov E=    -398.0509843     t=   560275.6
Qu     135979 E=     -386.5739412867 steps=  623 RMS= 0.55211E-03 Markov E=    -398.0510010     t=   560277.9
Qu     135980 E=     -392.4179910872 steps=  726 RMS= 0.96764E-03 Markov E=    -398.0510010     t=   560280.7
Qu     135981 E=     -398.0510452835 steps= 1340 RMS= 0.86236E-03 Markov E=    -398.0510010     t=   560287.0
Qu     135982 E=     -398.0509409964 steps=  678 RMS= 0.98548E-03 Markov E=    -398.0510453     t=   560289.6
Qu     135983 E=     2925.1508259191 steps=  622 RMS= 0.90805E-03 Markov E=    -398.0509410     t=   560291.9
Qu     135984 E=     -393.9534836937 steps=  733 RMS= 0.97986E-03 Markov E=    -398.0509410     t=   560294.8
Qu     135985 E=     -398.0492823653 steps=  684 RMS= 0.85731E-03 Markov E=    -398.0509410     t=   560297.4
Qu     135986 E=     -383.9634206797 steps=  734 RMS= 0.97921E-03 Markov E=    -398.0492824     t=   560300.1
Qu     135987 E=     -389.1228058792 steps=  650 RMS= 0.76450E-03 Markov E=    -398.0492824     t=   560302.5
Qu     135988 E=     -398.1213730139 steps=  658 RMS= 0.90893E-03 Markov E=    -398.0492824     t=   560305.0
Qu     135989 E=     -398.0509442853 steps=  693 RMS= 0.71602E-03 Markov E=    -398.1213730     t=   560307.7
Qu     135990 E=     -398.0510175298 steps= 1169 RMS= 0.71069E-03 Markov E=    -398.0509443     t=   560312.7
WARNING - Quench  135991  did not converge
Qu     135991 E=  1927424.2235321410 steps=10000 RMS= 0.97549     Markov E=    -398.0510175     t=   560367.2
Qu     135992 E=     -377.9292698126 steps= 1012 RMS= 0.66120E-03 Markov E=    -398.0510175     t=   560371.3
Qu     135993 E=     -388.9317818021 steps=  546 RMS= 0.92971E-03 Markov E=    -398.0510175     t=   560373.2
Qu     135994 E=     -390.3919700750 steps=  712 RMS= 0.97280E-03 Markov E=    -398.0510175     t=   560376.0
Qu     135995 E=     -377.4392427257 steps=  616 RMS= 0.86628E-03 Markov E=    -398.0510175     t=   560378.2
Qu     135996 E=     -398.0508535080 steps=  694 RMS= 0.94531E-03 Markov E=    -398.0510175     t=   560381.0
Qu     135997 E=     -395.0839929079 steps=  799 RMS= 0.99533E-03 Markov E=    -398.0508535     t=   560384.2
Qu     135998 E=     -391.5421137041 steps= 1066 RMS= 0.96248E-03 Markov E=    -398.0508535     t=   560388.9
Qu     135999 E=     -389.1146011562 steps=  848 RMS= 0.98915E-03 Markov E=    -398.0508535     t=   560392.4
Qu     136000 E=     -388.1433554646 steps=  904 RMS= 0.74773E-03 Markov E=    -398.0508535     t=   560396.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     136001 E=     -381.9913175181 steps= 1214 RMS= 0.98684E-03 Markov E=    -398.0508535     t=   560401.7
Qu     136002 E=     -402.6818784631 steps=  481 RMS= 0.98169E-03 Markov E=    -398.0508535     t=   560403.3
Qu     136003 E=     -400.1059374800 steps=  622 RMS= 0.89578E-03 Markov E=    -402.6818785     t=   560405.6
Qu     136004 E=     3313.6254595421 steps=  712 RMS= 0.60552E-03 Markov E=    -400.1059375     t=   560408.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136005  did not converge
Qu     136005 E=   406047.3630579007 steps= 9877 RMS= 0.50269E-02 Markov E=    -400.1059375     t=   560461.0
Qu     136006 E=     -403.2290682027 steps=  650 RMS= 0.96781E-03 Markov E=    -400.1059375     t=   560463.4
WARNING - Quench  136007  did not converge
Qu     136007 E=   929035.6441030297 steps=10000 RMS= 0.34984     Markov E=    -403.2290682     t=   560517.2
Qu     136008 E=     -388.5372420403 steps=  671 RMS= 0.94080E-03 Markov E=    -403.2290682     t=   560519.8
Qu     136009 E=     -404.4048195436 steps=  681 RMS= 0.96844E-03 Markov E=    -403.2290682     t=   560522.5
Qu     136010 E=     -400.0327717536 steps=  639 RMS= 0.82235E-03 Markov E=    -404.4048195     t=   560524.9
Qu     136011 E=     -394.0975883635 steps=  637 RMS= 0.87062E-03 Markov E=    -404.4048195     t=   560527.3
Qu     136012 E=     -386.8383115340 steps=  900 RMS= 0.75670E-03 Markov E=    -404.4048195     t=   560531.1
Qu     136013 E=     -404.7288577286 steps=  567 RMS= 0.75177E-03 Markov E=    -404.4048195     t=   560533.1
Qu     136014 E=     -392.0427262834 steps= 1131 RMS= 0.81454E-03 Markov E=    -404.7288577     t=   560538.0
Qu     136015 E=     -395.0522097907 steps=  704 RMS= 0.73593E-03 Markov E=    -404.7288577     t=   560540.7
Qu     136016 E=     -397.1473044371 steps=  807 RMS= 0.62240E-03 Markov E=    -404.7288577     t=   560544.0
Qu     136017 E=     -404.7288446390 steps=  505 RMS= 0.62193E-03 Markov E=    -404.7288577     t=   560545.7
Qu     136018 E=     -404.7288202733 steps=  662 RMS= 0.76309E-03 Markov E=    -404.7288446     t=   560548.2
WARNING - Quench  136019  did not converge
Qu     136019 E=   373926.8643646190 steps=10000 RMS= 0.36674E-01 Markov E=    -404.7288203     t=   560601.5
WARNING - Quench  136020  did not converge
Qu     136020 E=  2579505.2967603570 steps=10000 RMS=  1.0775     Markov E=    -404.7288203     t=   560653.0
Qu     136021 E=     -384.1603278564 steps=  628 RMS= 0.91935E-03 Markov E=    -404.7288203     t=   560655.3
Qu     136022 E=     -404.7288022627 steps=  856 RMS= 0.97796E-03 Markov E=    -404.7288203     t=   560658.8
Qu     136023 E=     -393.3399712679 steps=  714 RMS= 0.86919E-03 Markov E=    -404.7288023     t=   560661.6
Qu     136024 E=     -398.9531662305 steps=  414 RMS= 0.97538E-03 Markov E=    -404.7288023     t=   560662.9
Qu     136025 E=     -389.1504208810 steps=  733 RMS= 0.94983E-03 Markov E=    -404.7288023     t=   560665.7
Qu     136026 E=     -396.2894444376 steps=  600 RMS= 0.89387E-03 Markov E=    -404.7288023     t=   560667.9
Qu     136027 E=     -404.7288337880 steps=  571 RMS= 0.88965E-03 Markov E=    -404.7288023     t=   560669.9
Qu     136028 E=     -404.7288694326 steps= 1183 RMS= 0.70284E-03 Markov E=    -404.7288338     t=   560675.3
Qu     136029 E=     -402.3869077024 steps=  705 RMS= 0.88397E-03 Markov E=    -404.7288694     t=   560678.0
Qu     136030 E=     -396.2146305432 steps=  666 RMS= 0.78866E-03 Markov E=    -404.7288694     t=   560680.5
Qu     136031 E=     -404.6394255648 steps=  972 RMS= 0.69912E-03 Markov E=    -404.7288694     t=   560684.7
Qu     136032 E=     -404.4048060023 steps=  605 RMS= 0.88087E-03 Markov E=    -404.6394256     t=   560686.9
Qu     136033 E=     -404.4048496432 steps=  613 RMS= 0.73397E-03 Markov E=    -404.4048060     t=   560689.2
Qu     136034 E=     -404.4163662201 steps=  821 RMS= 0.79838E-03 Markov E=    -404.4048496     t=   560692.6
Qu     136035 E=     -404.4056586056 steps=  727 RMS= 0.84482E-03 Markov E=    -404.4163662     t=   560695.5
Qu     136036 E=     -378.3601260060 steps=  806 RMS= 0.97870E-03 Markov E=    -404.4056586     t=   560698.6
Qu     136037 E=     -404.4048578932 steps=  496 RMS= 0.98092E-03 Markov E=    -404.4056586     t=   560700.2
Qu     136038 E=     -404.4068639576 steps=  773 RMS= 0.85599E-03 Markov E=    -404.4048579     t=   560703.4
Qu     136039 E=     -387.9782688536 steps=  763 RMS= 0.74737E-03 Markov E=    -404.4068640     t=   560706.4
Qu     136040 E=     -373.6599080122 steps=  788 RMS= 0.95204E-03 Markov E=    -404.4068640     t=   560709.5
Qu     136041 E=     -404.4048484124 steps=  642 RMS= 0.97094E-03 Markov E=    -404.4068640     t=   560711.9
Qu     136042 E=     -404.4048136810 steps=  745 RMS= 0.93678E-03 Markov E=    -404.4048484     t=   560715.0
Qu     136043 E=     -389.9865999040 steps=  807 RMS= 0.81466E-03 Markov E=    -404.4048137     t=   560718.3
Qu     136044 E=     -404.4048308392 steps=  607 RMS= 0.88967E-03 Markov E=    -404.4048137     t=   560720.5
Qu     136045 E=     -373.9114016289 steps= 1061 RMS= 0.94118E-03 Markov E=    -404.4048308     t=   560725.2
Qu     136046 E=     -397.1675796966 steps=  813 RMS= 0.55049E-03 Markov E=    -404.4048308     t=   560728.5
Qu     136047 E=     -403.9328824032 steps=  912 RMS= 0.98075E-03 Markov E=    -404.4048308     t=   560732.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136048  did not converge
Qu     136048 E=     5050.6206260232 steps=  986 RMS= 0.30552     Markov E=    -404.4048308     t=   560736.8
Qu     136049 E=     -392.9420253947 steps=  779 RMS= 0.92402E-03 Markov E=    -404.4048308     t=   560739.9
Qu     136050 E=     -394.3052440430 steps=  691 RMS= 0.95751E-03 Markov E=    -404.4048308     t=   560742.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu     136051 E=     -404.4047871187 steps=  867 RMS= 0.72948E-03 Markov E=    -404.4048308     t=   560746.3
Qu     136052 E=     -404.4048113319 steps=  806 RMS= 0.76748E-03 Markov E=    -404.4047871     t=   560749.6
Qu     136053 E=     -400.2858481060 steps=  712 RMS= 0.87145E-03 Markov E=    -404.4048113     t=   560752.5
Qu     136054 E=     -401.1820914123 steps=  805 RMS= 0.74604E-03 Markov E=    -404.4048113     t=   560755.8
Qu     136055 E=     -400.1092297083 steps=  729 RMS= 0.87033E-03 Markov E=    -404.4048113     t=   560758.6
Qu     136056 E=     -378.0284985304 steps=  903 RMS= 0.93069E-03 Markov E=    -400.1092297     t=   560762.1
Qu     136057 E=     -375.9582432625 steps=  880 RMS= 0.88374E-03 Markov E=    -400.1092297     t=   560765.5
Qu     136058 E=     -394.7822092635 steps=  885 RMS= 0.80103E-03 Markov E=    -400.1092297     t=   560769.1
Qu     136059 E=     -395.2573632047 steps=  743 RMS= 0.75171E-03 Markov E=    -400.1092297     t=   560772.1
Qu     136060 E=     -388.1677686358 steps=  645 RMS= 0.88986E-03 Markov E=    -400.1092297     t=   560774.4
Qu     136061 E=     -398.7924436337 steps=  647 RMS= 0.94584E-03 Markov E=    -400.1092297     t=   560776.8
Qu     136062 E=     4014.3609465347 steps=  645 RMS= 0.80743E-03 Markov E=    -398.7924436     t=   560779.3
Qu     136063 E=     -393.6114403824 steps=  718 RMS= 0.89177E-03 Markov E=    -398.7924436     t=   560782.0
Qu     136064 E=     3311.2959429957 steps=  852 RMS= 0.99910E-03 Markov E=    -398.7924436     t=   560785.4
Qu     136065 E=     -400.1053579384 steps=  605 RMS= 0.69465E-03 Markov E=    -398.7924436     t=   560787.6
WARNING - Quench  136066  did not converge
Qu     136066 E=  1621349.6754735620 steps=10000 RMS=  6.1817     Markov E=    -400.1053579     t=   560842.3
Qu     136067 E=     -385.7732713441 steps= 1278 RMS= 0.77976E-03 Markov E=    -400.1053579     t=   560847.7
Qu     136068 E=     -402.4664929334 steps=  759 RMS= 0.84150E-03 Markov E=    -400.1053579     t=   560850.7
Qu     136069 E=     -392.2291341562 steps=  947 RMS= 0.81637E-03 Markov E=    -402.4664929     t=   560854.7
Qu     136070 E=     -402.5162880676 steps=  710 RMS= 0.79963E-03 Markov E=    -402.4664929     t=   560857.4
Qu     136071 E=     -405.5450880692 steps=  853 RMS= 0.66617E-03 Markov E=    -402.5162881     t=   560861.0
Qu     136072 E=     -399.8591560123 steps=  937 RMS= 0.77601E-03 Markov E=    -405.5450881     t=   560864.9
WARNING - Quench  136073  did not converge
Qu     136073 E=  1073920.9452972580 steps=10000 RMS=  1.1597     Markov E=    -405.5450881     t=   560919.8
Qu     136074 E=     -405.5437166143 steps=  700 RMS= 0.88177E-03 Markov E=    -405.5450881     t=   560922.5
Qu     136075 E=     -402.0234481836 steps=  580 RMS= 0.99405E-03 Markov E=    -405.5437166     t=   560924.6
Qu     136076 E=     -405.5179111160 steps=  689 RMS= 0.58738E-03 Markov E=    -405.5437166     t=   560927.3
Qu     136077 E=     -402.8095240844 steps=  602 RMS= 0.90570E-03 Markov E=    -405.5179111     t=   560929.6
Qu     136078 E=     -391.9746217716 steps=  837 RMS= 0.62635E-03 Markov E=    -405.5179111     t=   560933.1
Qu     136079 E=     2081.7095137480 steps=  837 RMS= 0.91144E-03 Markov E=    -405.5179111     t=   560936.7
Qu     136080 E=     -405.5598867639 steps=  693 RMS= 0.93811E-03 Markov E=    -405.5179111     t=   560939.4
Qu     136081 E=     -396.8857041306 steps=  749 RMS= 0.67100E-03 Markov E=    -405.5598868     t=   560942.4
Qu     136082 E=     -405.5436795616 steps=  513 RMS= 0.95040E-03 Markov E=    -405.5598868     t=   560944.2
Qu     136083 E=     4025.4541655113 steps=  757 RMS= 0.85912E-03 Markov E=    -405.5436796     t=   560947.3
Qu     136084 E=     -392.0051646355 steps=  874 RMS= 0.77004E-03 Markov E=    -405.5436796     t=   560950.8
Qu     136085 E=     -405.5527090577 steps=  723 RMS= 0.91834E-03 Markov E=    -405.5436796     t=   560953.6
Qu     136086 E=     -402.3238883639 steps=  815 RMS= 0.98686E-03 Markov E=    -405.5527091     t=   560956.9
Qu     136087 E=     -396.7136498456 steps=  834 RMS= 0.97747E-03 Markov E=    -405.5527091     t=   560960.4
Qu     136088 E=     -405.5437175936 steps=  635 RMS= 0.84872E-03 Markov E=    -405.5527091     t=   560962.8
Qu     136089 E=     -399.0598232885 steps=  410 RMS= 0.97341E-03 Markov E=    -405.5437176     t=   560964.0
WARNING - Quench  136090  did not converge
Qu     136090 E=  1068568.2568323820 steps=10000 RMS= 0.89390     Markov E=    -405.5437176     t=   561018.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136091  did not converge
Qu     136091 E=  1487303.6500303240 steps=  225 RMS=  458.87     Markov E=    -405.5437176     t=   561019.0
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     136092 E=     -405.5437107249 steps=  497 RMS= 0.84189E-03 Markov E=    -405.5437176     t=   561020.7
Qu     136093 E=     -384.7820184353 steps=  763 RMS= 0.95857E-03 Markov E=    -405.5437107     t=   561023.8
Qu     136094 E=     -402.0865701635 steps=  870 RMS= 0.93180E-03 Markov E=    -405.5437107     t=   561027.3
Qu     136095 E=     -391.0614268727 steps=  708 RMS= 0.93034E-03 Markov E=    -405.5437107     t=   561030.1
Qu     136096 E=     -397.6758080146 steps=  868 RMS= 0.96286E-03 Markov E=    -405.5437107     t=   561033.6
Qu     136097 E=     -394.4683018654 steps=  604 RMS= 0.90447E-03 Markov E=    -405.5437107     t=   561035.8
Qu     136098 E=     -396.7118876883 steps=  855 RMS= 0.98575E-03 Markov E=    -405.5437107     t=   561039.3
Qu     136099 E=     2981.7834129909 steps=  772 RMS= 0.96375E-03 Markov E=    -405.5437107     t=   561042.3
Qu     136100 E=     -392.8539337903 steps=  874 RMS= 0.90098E-03 Markov E=    -405.5437107     t=   561045.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
Qu     136101 E=     -402.5743129835 steps=  775 RMS= 0.88606E-03 Markov E=    -405.5437107     t=   561048.9
Qu     136102 E=     -401.6262215864 steps=  682 RMS= 0.79440E-03 Markov E=    -405.5437107     t=   561051.6
Qu     136103 E=     -396.1544564607 steps=  878 RMS= 0.87302E-03 Markov E=    -405.5437107     t=   561055.1
Qu     136104 E=     2093.8335850447 steps=  891 RMS= 0.87743E-03 Markov E=    -405.5437107     t=   561058.9
Qu     136105 E=     -395.8341225488 steps=  546 RMS= 0.95887E-03 Markov E=    -405.5437107     t=   561060.8
Qu     136106 E=     -392.7688835047 steps=  959 RMS= 0.86712E-03 Markov E=    -405.5437107     t=   561064.7
Qu     136107 E=     -405.5437075776 steps=  565 RMS= 0.82578E-03 Markov E=    -405.5437107     t=   561066.7
Qu     136108 E=     -396.0120464144 steps=  871 RMS= 0.89792E-03 Markov E=    -405.5437076     t=   561070.3
Qu     136109 E=     -404.4419366941 steps=  657 RMS= 0.97867E-03 Markov E=    -405.5437076     t=   561072.8
Qu     136110 E=     -388.7129074248 steps=  719 RMS= 0.82263E-03 Markov E=    -405.5437076     t=   561075.6
Qu     136111 E=     -386.6954570615 steps=  628 RMS= 0.90750E-03 Markov E=    -405.5437076     t=   561077.8
Qu     136112 E=     -405.5447780729 steps=  703 RMS= 0.79081E-03 Markov E=    -405.5437076     t=   561080.6
Qu     136113 E=     -405.5447740261 steps=  447 RMS= 0.87759E-03 Markov E=    -405.5447781     t=   561082.0
Qu     136114 E=     -386.3080528371 steps=  935 RMS= 0.74837E-03 Markov E=    -405.5447740     t=   561085.8
Qu     136115 E=     -405.5436657022 steps=  667 RMS= 0.84574E-03 Markov E=    -405.5447740     t=   561088.4
Qu     136116 E=     -374.7633504828 steps=  968 RMS= 0.75682E-03 Markov E=    -405.5436657     t=   561092.4
Qu     136117 E=     -397.7207300899 steps=  738 RMS= 0.84532E-03 Markov E=    -405.5436657     t=   561095.3
Qu     136118 E=     -404.7288335559 steps=  488 RMS= 0.94308E-03 Markov E=    -405.5436657     t=   561096.9
Qu     136119 E=     -390.5451370291 steps=  728 RMS= 0.85270E-03 Markov E=    -404.7288336     t=   561099.8
Qu     136120 E=     -400.4297446252 steps=  755 RMS= 0.98053E-03 Markov E=    -404.7288336     t=   561102.8
Qu     136121 E=     -404.4231383009 steps=  778 RMS= 0.97894E-03 Markov E=    -404.7288336     t=   561105.9
Qu     136122 E=     -404.4048653783 steps=  514 RMS= 0.85297E-03 Markov E=    -404.4231383     t=   561107.6
Qu     136123 E=     -404.4048428879 steps=  390 RMS= 0.87277E-03 Markov E=    -404.4048654     t=   561108.7
Qu     136124 E=     -390.4354672825 steps=  910 RMS= 0.78288E-03 Markov E=    -404.4048429     t=   561112.3
Qu     136125 E=     -404.7288497438 steps=  518 RMS= 0.92930E-03 Markov E=    -404.4048429     t=   561114.1
Qu     136126 E=     -389.5385453823 steps=  628 RMS= 0.99318E-03 Markov E=    -404.7288497     t=   561116.5
Qu     136127 E=     -403.6745940030 steps=  882 RMS= 0.86627E-03 Markov E=    -404.7288497     t=   561120.1
Qu     136128 E=     -401.8758738133 steps=  968 RMS= 0.99988E-03 Markov E=    -404.7288497     t=   561124.1
Qu     136129 E=     6317.7384844483 steps=  809 RMS= 0.88931E-03 Markov E=    -404.7288497     t=   561127.4
Qu     136130 E=     -399.2215744141 steps=  938 RMS= 0.61923E-03 Markov E=    -404.7288497     t=   561131.2
Qu     136131 E=     -396.7397430123 steps=  659 RMS= 0.88652E-03 Markov E=    -404.7288497     t=   561133.7
Qu     136132 E=     -404.7281394366 steps=  749 RMS= 0.80979E-03 Markov E=    -404.7288497     t=   561136.7
Qu     136133 E=     -404.7288523718 steps=  609 RMS= 0.81398E-03 Markov E=    -404.7281394     t=   561138.9
Qu     136134 E=     -395.0521823459 steps=  808 RMS= 0.62189E-03 Markov E=    -404.7288524     t=   561142.0
Qu     136135 E=     -390.5694623246 steps=  762 RMS= 0.95648E-03 Markov E=    -404.7288524     t=   561145.1
Qu     136136 E=     -392.4549107890 steps=  663 RMS= 0.90242E-03 Markov E=    -404.7288524     t=   561147.7
Qu     136137 E=     -404.7279262371 steps=  594 RMS= 0.95430E-03 Markov E=    -404.7288524     t=   561149.8
Qu     136138 E=     -404.7288467275 steps=  466 RMS= 0.72420E-03 Markov E=    -404.7279262     t=   561151.3
Qu     136139 E=     -399.5706003494 steps=  596 RMS= 0.91963E-03 Markov E=    -404.7288467     t=   561153.5
Qu     136140 E=     -404.7321813089 steps=  762 RMS= 0.91258E-03 Markov E=    -404.7288467     t=   561156.5
Qu     136141 E=     -386.9708649593 steps=  591 RMS= 0.82579E-03 Markov E=    -404.7321813     t=   561158.7
Qu     136142 E=     -400.8145372459 steps=  735 RMS= 0.90707E-03 Markov E=    -404.7321813     t=   561161.6
Qu     136143 E=     -398.1861823047 steps=  883 RMS= 0.99010E-03 Markov E=    -404.7321813     t=   561165.3
Qu     136144 E=     -386.2096464257 steps= 1000 RMS= 0.73440E-03 Markov E=    -404.7321813     t=   561169.5
Qu     136145 E=     -392.8519558468 steps=  671 RMS= 0.81424E-03 Markov E=    -404.7321813     t=   561171.9
Qu     136146 E=     -404.7296138333 steps=  647 RMS= 0.83103E-03 Markov E=    -404.7321813     t=   561174.4
Qu     136147 E=     -404.7290517460 steps=  573 RMS= 0.64020E-03 Markov E=    -404.7296138     t=   561176.5
Qu     136148 E=     -401.7560034418 steps=  517 RMS= 0.88433E-03 Markov E=    -404.7290517     t=   561178.2
Qu     136149 E=     -393.0977804600 steps=  669 RMS= 0.86906E-03 Markov E=    -404.7290517     t=   561180.8
Qu     136150 E=     2796.0337701461 steps=  952 RMS= 0.66071E-03 Markov E=    -404.7290517     t=   561184.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   62.3678 Temperature is now:    1.5000
Qu     136151 E=     3275.7276010263 steps=  712 RMS= 0.69737E-03 Markov E=    -404.7290517     t=   561187.7
Qu     136152 E=     -395.2579565997 steps=  737 RMS= 0.97938E-03 Markov E=    -404.7290517     t=   561190.6
Qu     136153 E=     -383.0173809277 steps=  608 RMS= 0.87199E-03 Markov E=    -404.7290517     t=   561192.9
Qu     136154 E=     -404.6447462978 steps=  816 RMS= 0.80764E-03 Markov E=    -404.7290517     t=   561196.2
Qu     136155 E=     -402.4705588982 steps=  809 RMS= 0.96039E-03 Markov E=    -404.6447463     t=   561199.5
Qu     136156 E=     -399.4384851011 steps=  506 RMS= 0.88156E-03 Markov E=    -404.6447463     t=   561201.2
Qu     136157 E=     -400.7438400313 steps=  442 RMS= 0.95485E-03 Markov E=    -404.6447463     t=   561202.6
Qu     136158 E=     -329.4384532085 steps= 1283 RMS= 0.60502E-03 Markov E=    -404.6447463     t=   561208.4
Qu     136159 E=     -397.2319240941 steps=  792 RMS= 0.55137E-03 Markov E=    -404.6447463     t=   561211.6
Qu     136160 E=     -400.9282880003 steps=  909 RMS= 0.93037E-03 Markov E=    -404.6447463     t=   561215.4
Qu     136161 E=     -401.0992189139 steps=  852 RMS= 0.87471E-03 Markov E=    -404.6447463     t=   561218.9
Qu     136162 E=     -404.7288260006 steps=  560 RMS= 0.95095E-03 Markov E=    -404.6447463     t=   561220.9
Qu     136163 E=     -392.2177263317 steps=  712 RMS= 0.88109E-03 Markov E=    -404.7288260     t=   561223.7
Qu     136164 E=     -381.4124618671 steps=  962 RMS= 0.99894E-03 Markov E=    -404.7288260     t=   561227.7
Qu     136165 E=     -400.1060299468 steps= 1012 RMS= 0.79409E-03 Markov E=    -404.7288260     t=   561232.0
Qu     136166 E=     -403.5441885883 steps=  605 RMS= 0.99391E-03 Markov E=    -404.7288260     t=   561234.2
Qu     136167 E=     -403.2195211566 steps=  410 RMS= 0.94351E-03 Markov E=    -403.5441886     t=   561235.4
Qu     136168 E=     -400.5707085303 steps=  674 RMS= 0.78497E-03 Markov E=    -403.2195212     t=   561238.0
Qu     136169 E=     -384.1820807953 steps=  590 RMS= 0.80585E-03 Markov E=    -400.5707085     t=   561240.1
Qu     136170 E=     -397.1017808866 steps=  467 RMS= 0.91855E-03 Markov E=    -400.5707085     t=   561241.6
Qu     136171 E=     -401.0745474264 steps= 1033 RMS= 0.93552E-03 Markov E=    -397.1017809     t=   561246.1
Qu     136172 E=     -401.6415847715 steps=  943 RMS= 0.83000E-03 Markov E=    -401.0745474     t=   561250.0
Qu     136173 E=     -398.5908585487 steps=  932 RMS= 0.64848E-03 Markov E=    -401.6415848     t=   561253.9
WARNING - Quench  136174  did not converge
Qu     136174 E=   969200.8046117079 steps=10000 RMS=  1.7744     Markov E=    -401.6415848     t=   561307.1
Qu     136175 E=     -388.9927977778 steps=  765 RMS= 0.98376E-03 Markov E=    -401.6415848     t=   561310.1
Qu     136176 E=     3319.5950936828 steps=  940 RMS= 0.92824E-03 Markov E=    -401.6415848     t=   561314.0
Qu     136177 E=     -394.5822700984 steps= 1200 RMS= 0.89427E-03 Markov E=    -401.6415848     t=   561319.2
Qu     136178 E=     -401.6553626758 steps=  824 RMS= 0.73874E-03 Markov E=    -401.6415848     t=   561322.5
Qu     136179 E=     -394.5374158434 steps=  785 RMS= 0.92229E-03 Markov E=    -401.6553627     t=   561325.6
Qu     136180 E=     -401.6415286641 steps=  442 RMS= 0.71128E-03 Markov E=    -401.6553627     t=   561327.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136181  did not converge
Qu     136181 E=   416705.1280703595 steps= 7495 RMS= 0.32948E-02 Markov E=    -401.6415287     t=   561368.0
Qu     136182 E=     -401.6416425245 steps=  629 RMS= 0.89518E-03 Markov E=    -401.6415287     t=   561370.4
WARNING - Quench  136183  did not converge
Qu     136183 E=  4379514.6085480400 steps=10000 RMS=  2.1007     Markov E=    -401.6416425     t=   561424.2
Qu     136184 E=     -391.0088864395 steps=  811 RMS= 0.87867E-03 Markov E=    -401.6416425     t=   561427.3
Qu     136185 E=     -394.6517772952 steps=  866 RMS= 0.70641E-03 Markov E=    -401.6416425     t=   561430.9
Qu     136186 E=     3289.7918778178 steps= 1006 RMS= 0.64536E-03 Markov E=    -401.6416425     t=   561435.3
Qu     136187 E=     -394.0602676139 steps=  726 RMS= 0.92540E-03 Markov E=    -401.6416425     t=   561438.1
Qu     136188 E=     -402.2133258274 steps=  841 RMS= 0.71723E-03 Markov E=    -401.6416425     t=   561441.6
Qu     136189 E=     -393.7920352574 steps=  653 RMS= 0.91338E-03 Markov E=    -402.2133258     t=   561444.1
Qu     136190 E=     -399.0577377529 steps=  555 RMS= 0.93148E-03 Markov E=    -402.2133258     t=   561446.0
WARNING - Quench  136191  did not converge
Qu     136191 E=  1338418.2684800690 steps=10000 RMS=  2.5329     Markov E=    -402.2133258     t=   561500.5
Qu     136192 E=     -395.8823880652 steps=  645 RMS= 0.75057E-03 Markov E=    -402.2133258     t=   561502.9
Qu     136193 E=     -400.3014013553 steps=  879 RMS= 0.97258E-03 Markov E=    -402.2133258     t=   561506.5
Qu     136194 E=     -384.9157698484 steps=  839 RMS= 0.84984E-03 Markov E=    -402.2133258     t=   561509.9
Qu     136195 E=     -402.2133972440 steps=  485 RMS= 0.74282E-03 Markov E=    -402.2133258     t=   561511.4
Qu     136196 E=     -398.7836295635 steps=  754 RMS= 0.74600E-03 Markov E=    -402.2133972     t=   561514.5
Qu     136197 E=     -392.8097753509 steps=  812 RMS= 0.92652E-03 Markov E=    -402.2133972     t=   561517.8
Qu     136198 E=     -394.6506112161 steps=  722 RMS= 0.82321E-03 Markov E=    -402.2133972     t=   561520.7
Qu     136199 E=     -398.3377993548 steps=  633 RMS= 0.75524E-03 Markov E=    -402.2133972     t=   561523.0
Qu     136200 E=     -401.0178111179 steps=  669 RMS= 0.94637E-03 Markov E=    -402.2133972     t=   561525.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   59.3979 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136201  did not converge
Qu     136201 E=  1171307.6208972980 steps=  224 RMS=  1377.1     Markov E=    -401.0178111     t=   561526.7
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench  136202  did not converge
Qu     136202 E=  1047426.0686657970 steps=10000 RMS= 0.41828E-01 Markov E=    -401.0178111     t=   561582.2
Qu     136203 E=     -394.2074373555 steps=  695 RMS= 0.87018E-03 Markov E=    -401.0178111     t=   561584.8
Qu     136204 E=     -400.6725949853 steps=  634 RMS= 0.92854E-03 Markov E=    -401.0178111     t=   561587.2
Qu     136205 E=     -397.7980089627 steps=  502 RMS= 0.86916E-03 Markov E=    -400.6725950     t=   561588.9
Qu     136206 E=     -400.7512043848 steps=  741 RMS= 0.93606E-03 Markov E=    -400.6725950     t=   561591.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136207  did not converge
Qu     136207 E=   429910.2238576681 steps= 5763 RMS= 0.15334E-02 Markov E=    -400.7512044     t=   561622.7
Qu     136208 E=     -392.0068481817 steps=  928 RMS= 0.98362E-03 Markov E=    -400.7512044     t=   561626.6
Qu     136209 E=     -400.6419080857 steps=  490 RMS= 0.90247E-03 Markov E=    -400.7512044     t=   561628.3
Qu     136210 E=     -392.6303242412 steps=  881 RMS= 0.84843E-03 Markov E=    -400.6419081     t=   561631.9
Qu     136211 E=     -396.0412887601 steps=  916 RMS= 0.70138E-03 Markov E=    -400.6419081     t=   561635.7
Qu     136212 E=     -400.0565495816 steps=  691 RMS= 0.97692E-03 Markov E=    -400.6419081     t=   561638.3
Qu     136213 E=     -400.1908105571 steps=  780 RMS= 0.86710E-03 Markov E=    -400.6419081     t=   561641.3
Qu     136214 E=     -387.6412880439 steps=  760 RMS= 0.92729E-03 Markov E=    -400.1908106     t=   561644.3
Qu     136215 E=     -400.0550531104 steps=  488 RMS= 0.92816E-03 Markov E=    -400.1908106     t=   561645.9
Qu     136216 E=     -400.0523418803 steps=  678 RMS= 0.96285E-03 Markov E=    -400.0550531     t=   561648.5
Qu     136217 E=     -394.5641041562 steps=  732 RMS= 0.93144E-03 Markov E=    -400.0523419     t=   561651.3
Qu     136218 E=     -400.0548242291 steps=  498 RMS= 0.95275E-03 Markov E=    -400.0523419     t=   561652.9
Qu     136219 E=     -397.8276631762 steps=  832 RMS= 0.71094E-03 Markov E=    -400.0548242     t=   561656.3
Qu     136220 E=     -400.0545575257 steps=  927 RMS= 0.83273E-03 Markov E=    -400.0548242     t=   561660.2
Qu     136221 E=     -386.7400925520 steps=  768 RMS= 0.89093E-03 Markov E=    -400.0545575     t=   561663.3
Qu     136222 E=     -400.0669133766 steps=  541 RMS= 0.81969E-03 Markov E=    -400.0545575     t=   561665.2
Qu     136223 E=     -387.8956649497 steps=  699 RMS= 0.90031E-03 Markov E=    -400.0669134     t=   561667.8
Qu     136224 E=     -387.1224792660 steps=  626 RMS= 0.82029E-03 Markov E=    -400.0669134     t=   561670.2
Qu     136225 E=     -390.4615481973 steps=  829 RMS= 0.86581E-03 Markov E=    -400.0669134     t=   561673.6
Qu     136226 E=     -396.3102609938 steps=  600 RMS= 0.89645E-03 Markov E=    -400.0669134     t=   561675.9
Qu     136227 E=     -394.0347055166 steps=  469 RMS= 0.83096E-03 Markov E=    -400.0669134     t=   561677.3
Qu     136228 E=     -400.0550527390 steps=  672 RMS= 0.90216E-03 Markov E=    -400.0669134     t=   561679.9
Qu     136229 E=     -393.3025428387 steps=  384 RMS= 0.79071E-03 Markov E=    -400.0550527     t=   561681.1
Qu     136230 E=     -400.3182741789 steps=  912 RMS= 0.97722E-03 Markov E=    -400.0550527     t=   561684.9
WARNING - Quench  136231  did not converge
Qu     136231 E=   969209.5738160883 steps=10000 RMS=  1.0401     Markov E=    -400.3182742     t=   561737.1
WARNING - Quench  136232  did not converge
Qu     136232 E=   972633.1490845170 steps=10000 RMS= 0.16909     Markov E=    -400.3182742     t=   561792.0
Qu     136233 E=     -393.1416446815 steps=  808 RMS= 0.57897E-03 Markov E=    -400.3182742     t=   561795.2
Qu     136234 E=     -389.9788923024 steps=  727 RMS= 0.80662E-03 Markov E=    -400.3182742     t=   561798.0
WARNING - Quench  136235  did not converge
Qu     136235 E=  1068188.5021846690 steps=10000 RMS= 0.99433     Markov E=    -400.3182742     t=   561849.8
Qu     136236 E=     -394.5603921088 steps=  806 RMS= 0.78228E-03 Markov E=    -400.3182742     t=   561853.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136237  did not converge
Qu     136237 E=   402634.4796384810 steps= 6251 RMS= 0.64248E-02 Markov E=    -400.3182742     t=   561887.0
Qu     136238 E=     -401.0041809428 steps=  713 RMS= 0.66215E-03 Markov E=    -400.3182742     t=   561889.8
Qu     136239 E=     -404.8768971666 steps=  669 RMS= 0.88432E-03 Markov E=    -401.0041809     t=   561892.4
Qu     136240 E=     -387.8514390861 steps=  565 RMS= 0.86724E-03 Markov E=    -404.8768972     t=   561894.4
Qu     136241 E=     -393.7000819245 steps=  820 RMS= 0.87845E-03 Markov E=    -404.8768972     t=   561897.7
Qu     136242 E=     -377.7077360738 steps=  776 RMS= 0.72184E-03 Markov E=    -404.8768972     t=   561900.8
Qu     136243 E=     -404.8768866703 steps=  542 RMS= 0.90755E-03 Markov E=    -404.8768972     t=   561902.7
Qu     136244 E=     -388.7129237467 steps=  905 RMS= 0.84279E-03 Markov E=    -404.8768867     t=   561906.4
Qu     136245 E=     -402.6304177638 steps=  731 RMS= 0.82836E-03 Markov E=    -404.8768867     t=   561909.4
Qu     136246 E=     -399.1056313064 steps=  707 RMS= 0.78791E-03 Markov E=    -404.8768867     t=   561912.2
Qu     136247 E=     -400.3263771401 steps=  986 RMS= 0.73251E-03 Markov E=    -404.8768867     t=   561916.4
Qu     136248 E=     -392.6069233114 steps=  830 RMS= 0.98526E-03 Markov E=    -404.8768867     t=   561919.8
Qu     136249 E=   147609.0569473802 steps= 4555 RMS= 0.73534E-03 Markov E=    -404.8768867     t=   561943.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136250  did not converge
Qu     136250 E=     -404.8543536766 steps=  966 RMS= 0.20449E-01 Markov E=    -404.8768867     t=   561948.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     136251 E=     -398.0055831827 steps= 1107 RMS= 0.97796E-03 Markov E=    -404.8543537     t=   561953.0
WARNING - Quench  136252  did not converge
Qu     136252 E=   977994.7872665807 steps=10000 RMS=  2.6001     Markov E=    -404.8543537     t=   562007.6
Qu     136253 E=     -397.9635246114 steps=  865 RMS= 0.87151E-03 Markov E=    -404.8543537     t=   562011.4
Qu     136254 E=     -404.8767228468 steps=  826 RMS= 0.92851E-03 Markov E=    -404.8543537     t=   562014.9
Qu     136255 E=     2094.7555918490 steps=  866 RMS= 0.91010E-03 Markov E=    -404.8767228     t=   562018.5
Qu     136256 E=     -397.0856176391 steps=  682 RMS= 0.85263E-03 Markov E=    -404.8767228     t=   562021.3
Qu     136257 E=     -397.6836191648 steps=  657 RMS= 0.97713E-03 Markov E=    -404.8767228     t=   562023.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136258  did not converge
Qu     136258 E=     3310.2973963279 steps=  991 RMS= 0.14326     Markov E=    -404.8767228     t=   562028.3
Qu     136259 E=     -402.9366637473 steps=  715 RMS= 0.68772E-03 Markov E=    -404.8767228     t=   562031.3
Qu     136260 E=     -404.8779931718 steps=  715 RMS= 0.95729E-03 Markov E=    -404.8767228     t=   562034.2
Qu     136261 E=     -395.3240382583 steps=  682 RMS= 0.99696E-03 Markov E=    -404.8779932     t=   562036.9
Qu     136262 E=     -404.8768286160 steps=  490 RMS= 0.91788E-03 Markov E=    -404.8779932     t=   562038.5
WARNING - Quench  136263  did not converge
Qu     136263 E=   969656.2300313021 steps=10000 RMS=  2.0559     Markov E=    -404.8768286     t=   562091.6
Qu     136264 E=     -397.2293467443 steps=  412 RMS= 0.97603E-03 Markov E=    -404.8768286     t=   562092.9
Qu     136265 E=     -399.2020172217 steps=  971 RMS= 0.90617E-03 Markov E=    -404.8768286     t=   562096.9
Qu     136266 E=     -386.8649999922 steps=  749 RMS= 0.84976E-03 Markov E=    -404.8768286     t=   562099.9
Qu     136267 E=     -385.1933386460 steps=  703 RMS= 0.70601E-03 Markov E=    -404.8768286     t=   562102.5
Qu     136268 E=     -404.8769177377 steps=  450 RMS= 0.83316E-03 Markov E=    -404.8768286     t=   562104.0
Qu     136269 E=     -373.8083695250 steps=  630 RMS= 0.86796E-03 Markov E=    -404.8769177     t=   562106.4
Qu     136270 E=     -404.8768737602 steps=  435 RMS= 0.88024E-03 Markov E=    -404.8769177     t=   562107.7
Qu     136271 E=     -404.8769219717 steps=  753 RMS= 0.79430E-03 Markov E=    -404.8768738     t=   562110.8
Qu     136272 E=     -401.9903755870 steps= 1056 RMS= 0.44190E-03 Markov E=    -404.8769220     t=   562115.4
Qu     136273 E=     -400.9869714362 steps=  741 RMS= 0.94411E-03 Markov E=    -404.8769220     t=   562118.4
Qu     136274 E=     -401.1226331439 steps=  924 RMS= 0.85479E-03 Markov E=    -404.8769220     t=   562122.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136275  did not converge
Qu     136275 E=   557877.4560207829 steps=  246 RMS=  40.645     Markov E=    -404.8769220     t=   562123.9
LYS  12 in SEG  1 has failed the amide bond check with angle60.388 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     136276 E=     -404.8769060398 steps=  502 RMS= 0.88310E-03 Markov E=    -404.8769220     t=   562125.6
Qu     136277 E=     -404.8780948716 steps=  867 RMS= 0.89234E-03 Markov E=    -404.8769060     t=   562129.2
Qu     136278 E=     -404.8769123922 steps=  681 RMS= 0.82145E-03 Markov E=    -404.8780949     t=   562131.9
Qu     136279 E=     -404.0426458963 steps=  835 RMS= 0.90642E-03 Markov E=    -404.8769124     t=   562135.3
Qu     136280 E=     -395.4742237722 steps=  684 RMS= 0.87623E-03 Markov E=    -404.0426459     t=   562138.0
Qu     136281 E=     -391.1102037663 steps=  522 RMS= 0.85069E-03 Markov E=    -404.0426459     t=   562139.8
Qu     136282 E=     -391.9870524363 steps=  698 RMS= 0.95814E-03 Markov E=    -404.0426459     t=   562142.6
Qu     136283 E=     -395.5012294642 steps=  770 RMS= 0.89257E-03 Markov E=    -404.0426459     t=   562145.6
Qu     136284 E=     -405.3687622802 steps=  442 RMS= 0.98753E-03 Markov E=    -404.0426459     t=   562147.0
Qu     136285 E=     -399.3197977406 steps=  795 RMS= 0.83510E-03 Markov E=    -405.3687623     t=   562150.3
Qu     136286 E=     -400.8410441750 steps=  669 RMS= 0.96410E-03 Markov E=    -405.3687623     t=   562152.9
Qu     136287 E=     -400.6346126306 steps=  637 RMS= 0.95215E-03 Markov E=    -405.3687623     t=   562155.3
Qu     136288 E=     -405.6379353620 steps=  886 RMS= 0.56677E-03 Markov E=    -405.3687623     t=   562159.0
Qu     136289 E=     -398.9051418878 steps=  759 RMS= 0.81637E-03 Markov E=    -405.6379354     t=   562162.0
Qu     136290 E=     -391.4319896901 steps=  799 RMS= 0.81596E-03 Markov E=    -405.6379354     t=   562165.3
Qu     136291 E=     4022.1318769595 steps=  563 RMS= 0.88695E-03 Markov E=    -405.6379354     t=   562167.3
Qu     136292 E=     -405.3686879738 steps=  721 RMS= 0.99687E-03 Markov E=    -405.6379354     t=   562170.2
Qu     136293 E=     -400.2966259737 steps=  654 RMS= 0.86953E-03 Markov E=    -405.6379354     t=   562172.8
Qu     136294 E=     -394.8931162324 steps=  685 RMS= 0.96288E-03 Markov E=    -405.6379354     t=   562175.3
Qu     136295 E=     -399.4502104684 steps=  509 RMS= 0.96363E-03 Markov E=    -405.6379354     t=   562177.0
Qu     136296 E=     -401.4061059590 steps=  951 RMS= 0.63136E-03 Markov E=    -405.6379354     t=   562181.2
Qu     136297 E=     -400.8037385102 steps=  580 RMS= 0.95088E-03 Markov E=    -405.6379354     t=   562183.3
Qu     136298 E=     -405.4921181408 steps=  619 RMS= 0.96374E-03 Markov E=    -405.6379354     t=   562185.7
Qu     136299 E=     -397.8197489703 steps=  719 RMS= 0.89908E-03 Markov E=    -405.4921181     t=   562188.4
Qu     136300 E=     -405.3841148313 steps=  817 RMS= 0.93546E-03 Markov E=    -405.4921181     t=   562191.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     136301 E=     -399.7233534403 steps=  836 RMS= 0.86116E-03 Markov E=    -405.3841148     t=   562195.4
Qu     136302 E=     -380.8953139645 steps=  791 RMS= 0.98966E-03 Markov E=    -405.3841148     t=   562198.7
Qu     136303 E=     -392.6294573899 steps=  620 RMS= 0.72149E-03 Markov E=    -405.3841148     t=   562201.0
Qu     136304 E=     -398.0055018971 steps=  622 RMS= 0.87784E-03 Markov E=    -405.3841148     t=   562203.4
Qu     136305 E=     -405.3687086144 steps=  437 RMS= 0.94857E-03 Markov E=    -405.3841148     t=   562204.7
Qu     136306 E=     -386.1027685353 steps= 1049 RMS= 0.81648E-03 Markov E=    -405.3687086     t=   562209.3
Qu     136307 E=     -405.3687800564 steps= 1160 RMS= 0.86444E-03 Markov E=    -405.3687086     t=   562214.3
Qu     136308 E=     -400.0691209793 steps=  756 RMS= 0.60673E-03 Markov E=    -405.3687801     t=   562217.4
Qu     136309 E=     -404.4950469302 steps=  816 RMS= 0.88432E-03 Markov E=    -405.3687801     t=   562220.7
Qu     136310 E=     -397.5117710534 steps=  462 RMS= 0.91763E-03 Markov E=    -404.4950469     t=   562222.2
Qu     136311 E=     -405.6626628496 steps=  844 RMS= 0.61110E-03 Markov E=    -404.4950469     t=   562225.7
Qu     136312 E=     -400.2853755026 steps=  673 RMS= 0.97719E-03 Markov E=    -405.6626628     t=   562228.3
Qu     136313 E=     -385.1476303956 steps=  947 RMS= 0.72800E-03 Markov E=    -405.6626628     t=   562232.2
Qu     136314 E=     -384.0771069151 steps=  904 RMS= 0.63732E-03 Markov E=    -405.6626628     t=   562236.1
Qu     136315 E=     3264.8620166898 steps=  824 RMS= 0.87309E-03 Markov E=    -405.6626628     t=   562239.5
Qu     136316 E=     -405.3683788860 steps=  655 RMS= 0.95912E-03 Markov E=    -405.6626628     t=   562242.1
Qu     136317 E=     -405.3687550999 steps=  482 RMS= 0.75335E-03 Markov E=    -405.3683789     t=   562243.7
Qu     136318 E=     -393.4864233806 steps=  770 RMS= 0.82039E-03 Markov E=    -405.3687551     t=   562246.9
WARNING - Quench  136319  did not converge
Qu     136319 E=  1264807.7587709760 steps=10000 RMS= 0.24415     Markov E=    -405.3687551     t=   562301.6
Qu     136320 E=     -405.3687536341 steps=  766 RMS= 0.87143E-03 Markov E=    -405.3687551     t=   562304.7
Qu     136321 E=     -405.3686771310 steps=  770 RMS= 0.81744E-03 Markov E=    -405.3687536     t=   562307.8
Qu     136322 E=     -398.2129890492 steps=  578 RMS= 0.94344E-03 Markov E=    -405.3686771     t=   562309.9
Qu     136323 E=     -395.0007637922 steps=  731 RMS= 0.98249E-03 Markov E=    -405.3686771     t=   562312.7
Qu     136324 E=     -402.9581830978 steps=  735 RMS= 0.97075E-03 Markov E=    -405.3686771     t=   562315.6
Qu     136325 E=     -404.4841189929 steps=  752 RMS= 0.78639E-03 Markov E=    -405.3686771     t=   562318.6
Qu     136326 E=     -393.6089600976 steps=  826 RMS= 0.81169E-03 Markov E=    -404.4841190     t=   562322.2
WARNING - Quench  136327  did not converge
Qu     136327 E=  1168991.2509864290 steps=10000 RMS=  4.8405     Markov E=    -404.4841190     t=   562377.5
Qu     136328 E=     -404.4845795788 steps=  793 RMS= 0.72312E-03 Markov E=    -404.4841190     t=   562380.8
Qu     136329 E=     -401.1211293484 steps=  875 RMS= 0.69698E-03 Markov E=    -404.4845796     t=   562384.5
Qu     136330 E=     3291.0628993834 steps=  983 RMS= 0.87922E-03 Markov E=    -401.1211293     t=   562388.8
Qu     136331 E=     -393.4178337589 steps=  781 RMS= 0.99786E-03 Markov E=    -401.1211293     t=   562391.8
Qu     136332 E=     -400.2966287205 steps=  520 RMS= 0.74708E-03 Markov E=    -401.1211293     t=   562393.7
Qu     136333 E=     -379.8774293067 steps=  894 RMS= 0.85680E-03 Markov E=    -400.2966287     t=   562397.6
Qu     136334 E=     -396.3304196163 steps=  449 RMS= 0.96022E-03 Markov E=    -400.2966287     t=   562399.0
Qu     136335 E=     -393.9472626389 steps=  642 RMS= 0.96740E-03 Markov E=    -400.2966287     t=   562401.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136336  did not converge
Qu     136336 E=   600903.2521440123 steps= 8307 RMS= 0.18427E-01 Markov E=    -400.2966287     t=   562447.5
Qu     136337 E=     -387.3052845675 steps= 1076 RMS= 0.95471E-03 Markov E=    -400.2966287     t=   562452.2
Qu     136338 E=     -405.3819502621 steps=  701 RMS= 0.91099E-03 Markov E=    -400.2966287     t=   562455.0
Qu     136339 E=     -394.8931591330 steps=  604 RMS= 0.99020E-03 Markov E=    -405.3819503     t=   562457.1
Qu     136340 E=     -389.2516881746 steps=  685 RMS= 0.95491E-03 Markov E=    -405.3819503     t=   562459.9
Qu     136341 E=     -396.4713966840 steps=  684 RMS= 0.83555E-03 Markov E=    -405.3819503     t=   562462.6
Qu     136342 E=     -398.6305456614 steps=  546 RMS= 0.97880E-03 Markov E=    -405.3819503     t=   562464.5
Qu     136343 E=     -396.4713139334 steps=  673 RMS= 0.71604E-03 Markov E=    -405.3819503     t=   562467.1
Qu     136344 E=     -404.8831312196 steps=  608 RMS= 0.97761E-03 Markov E=    -405.3819503     t=   562469.4
Qu     136345 E=     -401.3657689555 steps=  786 RMS= 0.73546E-03 Markov E=    -404.8831312     t=   562472.6
Qu     136346 E=     -404.0035302839 steps=  714 RMS= 0.68613E-03 Markov E=    -404.8831312     t=   562475.4
Qu     136347 E=   148389.7444811310 steps= 4200 RMS= 0.72937E-03 Markov E=    -404.0035303     t=   562497.6
Qu     136348 E=     -404.0035826626 steps=  572 RMS= 0.96640E-03 Markov E=    -404.0035303     t=   562499.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136349  did not converge
Qu     136349 E=   145916.8900578561 steps= 6670 RMS= 0.17769E-02 Markov E=    -404.0035827     t=   562536.0
Qu     136350 E=     -395.3251099202 steps=  683 RMS= 0.93685E-03 Markov E=    -404.0035827     t=   562538.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     136351 E=     -397.3151497160 steps=  602 RMS= 0.90618E-03 Markov E=    -404.0035827     t=   562540.9
Qu     136352 E=     -396.0652222411 steps=  917 RMS= 0.71300E-03 Markov E=    -404.0035827     t=   562544.7
Qu     136353 E=     -401.3822395273 steps=  736 RMS= 0.69857E-03 Markov E=    -404.0035827     t=   562547.7
Qu     136354 E=     -396.0228424058 steps=  991 RMS= 0.97252E-03 Markov E=    -404.0035827     t=   562551.9
Qu     136355 E=     -396.2769773878 steps=  793 RMS= 0.75299E-03 Markov E=    -404.0035827     t=   562555.1
Qu     136356 E=     -401.0042315941 steps=  867 RMS= 0.83821E-03 Markov E=    -404.0035827     t=   562558.7
Qu     136357 E=     -393.4879499439 steps=  953 RMS= 0.95295E-03 Markov E=    -401.0042316     t=   562562.8
Qu     136358 E=     2794.4789593967 steps=  885 RMS= 0.77555E-03 Markov E=    -401.0042316     t=   562566.7
Qu     136359 E=     -387.2428712195 steps=  900 RMS= 0.64528E-03 Markov E=    -401.0042316     t=   562570.5
Qu     136360 E=     -389.2571088236 steps=  953 RMS= 0.64773E-03 Markov E=    -401.0042316     t=   562574.6
Qu     136361 E=     -401.1597161289 steps=  709 RMS= 0.62007E-03 Markov E=    -401.0042316     t=   562577.3
Qu     136362 E=     -392.6094278920 steps=  658 RMS= 0.79091E-03 Markov E=    -401.1597161     t=   562579.9
Qu     136363 E=     -401.2664353620 steps=  750 RMS= 0.93743E-03 Markov E=    -401.1597161     t=   562583.0
Qu     136364 E=     -401.2664104326 steps=  555 RMS= 0.94569E-03 Markov E=    -401.2664354     t=   562585.0
Qu     136365 E=     -393.3035228168 steps=  751 RMS= 0.98575E-03 Markov E=    -401.2664104     t=   562588.0
WARNING - Quench  136366  did not converge
Qu     136366 E=   943538.5981948326 steps=10000 RMS=  10.304     Markov E=    -401.2664104     t=   562641.5
Qu     136367 E=     -396.7791230259 steps=  960 RMS= 0.65601E-03 Markov E=    -401.2664104     t=   562645.6
Qu     136368 E=     -401.2663895652 steps=  487 RMS= 0.78045E-03 Markov E=    -401.2664104     t=   562647.2
Qu     136369 E=     -397.1992933791 steps=  552 RMS= 0.95797E-03 Markov E=    -401.2663896     t=   562649.2
Qu     136370 E=     -401.2954183945 steps=  618 RMS= 0.99968E-03 Markov E=    -401.2663896     t=   562651.5
Qu     136371 E=     -385.1360416494 steps=  622 RMS= 0.75877E-03 Markov E=    -401.2954184     t=   562653.9
Qu     136372 E=     -401.4444573445 steps=  619 RMS= 0.82730E-03 Markov E=    -401.2954184     t=   562656.2
Qu     136373 E=     2971.0242602080 steps=  748 RMS= 0.91461E-03 Markov E=    -401.4444573     t=   562659.3
WARNING - Quench  136374  did not converge
Qu     136374 E=   970170.7683788956 steps=10000 RMS= 0.71078     Markov E=    -401.4444573     t=   562711.2
Qu     136375 E=     -381.3470373471 steps=  776 RMS= 0.96387E-03 Markov E=    -401.4444573     t=   562714.3
Qu     136376 E=     -396.2809244388 steps=  548 RMS= 0.96563E-03 Markov E=    -401.4444573     t=   562716.3
Qu     136377 E=     -403.5798953605 steps=  807 RMS= 0.59518E-03 Markov E=    -401.4444573     t=   562719.6
Qu     136378 E=     -383.8127210388 steps=  790 RMS= 0.95217E-03 Markov E=    -403.5798954     t=   562722.7
Qu     136379 E=     -403.7354577659 steps=  683 RMS= 0.93252E-03 Markov E=    -403.5798954     t=   562725.4
Qu     136380 E=     -402.9042503731 steps=  690 RMS= 0.79479E-03 Markov E=    -403.7354578     t=   562728.1
Qu     136381 E=     -398.0139165900 steps=  562 RMS= 0.93787E-03 Markov E=    -402.9042504     t=   562730.2
Qu     136382 E=     -398.1271403183 steps=  836 RMS= 0.95919E-03 Markov E=    -402.9042504     t=   562733.8
WARNING - Quench  136383  did not converge
Qu     136383 E=  1177921.0229560300 steps=10000 RMS=  2.1185     Markov E=    -402.9042504     t=   562789.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136384  did not converge
Qu     136384 E=     -392.7419776663 steps=  989 RMS= 0.14448E-01 Markov E=    -402.9042504     t=   562794.0
Qu     136385 E=     -402.0616854290 steps=  430 RMS= 0.96245E-03 Markov E=    -402.9042504     t=   562795.4
Qu     136386 E=     -396.0986599103 steps=  813 RMS= 0.99052E-03 Markov E=    -402.0616854     t=   562798.6
Qu     136387 E=     -402.0617123236 steps=  390 RMS= 0.68106E-03 Markov E=    -402.0616854     t=   562799.8
Qu     136388 E=     -394.9024979041 steps=  619 RMS= 0.89515E-03 Markov E=    -402.0617123     t=   562802.2
Qu     136389 E=     1552.7310341605 steps=  607 RMS= 0.96206E-03 Markov E=    -402.0617123     t=   562804.4
Qu     136390 E=     -385.9642933576 steps= 1027 RMS= 0.70615E-03 Markov E=    -402.0617123     t=   562809.0
Qu     136391 E=     -400.7486478688 steps=  682 RMS= 0.79739E-03 Markov E=    -402.0617123     t=   562811.7
Qu     136392 E=     -388.8386508094 steps=  670 RMS= 0.97093E-03 Markov E=    -402.0617123     t=   562814.3
Qu     136393 E=     -396.8737963080 steps=  905 RMS= 0.52198E-03 Markov E=    -402.0617123     t=   562818.1
Qu     136394 E=     6977.4187785887 steps=  991 RMS= 0.91291E-03 Markov E=    -402.0617123     t=   562822.5
Qu     136395 E=     -402.9801596471 steps= 1153 RMS= 0.79033E-03 Markov E=    -402.0617123     t=   562827.5
Qu     136396 E=     -398.4263374464 steps=  770 RMS= 0.95759E-03 Markov E=    -402.9801596     t=   562830.7
Qu     136397 E=     -395.1982384279 steps=  733 RMS= 0.95958E-03 Markov E=    -402.9801596     t=   562833.5
Qu     136398 E=     3320.9321511606 steps=  893 RMS= 0.85953E-03 Markov E=    -402.9801596     t=   562837.3
Qu     136399 E=     -392.0024314940 steps=  572 RMS= 0.98014E-03 Markov E=    -402.9801596     t=   562839.3
Qu     136400 E=     -395.1982207756 steps=  825 RMS= 0.85104E-03 Markov E=    -402.9801596     t=   562842.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     136401 E=     3326.1153143519 steps=  973 RMS= 0.63098E-03 Markov E=    -402.9801596     t=   562846.7
Qu     136402 E=     -402.9801021361 steps=  581 RMS= 0.98394E-03 Markov E=    -402.9801596     t=   562848.8
Qu     136403 E=     -402.9801355623 steps=  667 RMS= 0.76970E-03 Markov E=    -402.9801021     t=   562851.4
Qu     136404 E=     -389.7318128532 steps=  746 RMS= 0.98248E-03 Markov E=    -402.9801356     t=   562854.4
Qu     136405 E=     -387.8476770064 steps=  560 RMS= 0.97051E-03 Markov E=    -402.9801356     t=   562856.3
Qu     136406 E=     -391.8838547507 steps=  761 RMS= 0.78961E-03 Markov E=    -402.9801356     t=   562859.3
Qu     136407 E=     -402.9801431221 steps=  546 RMS= 0.85902E-03 Markov E=    -402.9801356     t=   562861.2
Qu     136408 E=     -389.3036993804 steps=  740 RMS= 0.93772E-03 Markov E=    -402.9801431     t=   562864.1
Qu     136409 E=     -402.9200488290 steps=  670 RMS= 0.89006E-03 Markov E=    -402.9801431     t=   562866.7
Qu     136410 E=     -402.7165663802 steps=  679 RMS= 0.77751E-03 Markov E=    -402.9200488     t=   562869.3
Qu     136411 E=     -400.8161025959 steps=  806 RMS= 0.69640E-03 Markov E=    -402.7165664     t=   562872.5
Qu     136412 E=     -402.7166614655 steps=  603 RMS= 0.68351E-03 Markov E=    -402.7165664     t=   562874.8
Qu     136413 E=     -391.9460380345 steps=  642 RMS= 0.90205E-03 Markov E=    -402.7166615     t=   562877.2
Qu     136414 E=     -402.7166252956 steps=  635 RMS= 0.98407E-03 Markov E=    -402.7166615     t=   562879.6
Qu     136415 E=     -395.8163729244 steps=  696 RMS= 0.97710E-03 Markov E=    -402.7166253     t=   562882.2
Qu     136416 E=     -392.9482625320 steps=  733 RMS= 0.76808E-03 Markov E=    -402.7166253     t=   562885.1
Qu     136417 E=     -403.1022599910 steps=  755 RMS= 0.92410E-03 Markov E=    -402.7166253     t=   562888.0
Qu     136418 E=     -398.2872958312 steps=  562 RMS= 0.96820E-03 Markov E=    -403.1022600     t=   562890.0
Qu     136419 E=     -402.9801347142 steps=  646 RMS= 0.86034E-03 Markov E=    -403.1022600     t=   562892.4
Qu     136420 E=     -388.5654609924 steps=  682 RMS= 0.86794E-03 Markov E=    -402.9801347     t=   562895.0
Qu     136421 E=     -405.7387462615 steps=  825 RMS= 0.84036E-03 Markov E=    -402.9801347     t=   562898.3
Qu     136422 E=     -400.2944434453 steps=  773 RMS= 0.89469E-03 Markov E=    -405.7387463     t=   562901.2
Qu     136423 E=     -395.5712185653 steps=  781 RMS= 0.98339E-03 Markov E=    -405.7387463     t=   562904.3
Qu     136424 E=     -405.6256701863 steps=  653 RMS= 0.72805E-03 Markov E=    -405.7387463     t=   562906.8
Qu     136425 E=     -401.4077887194 steps=  645 RMS= 0.92001E-03 Markov E=    -405.6256702     t=   562909.2
Qu     136426 E=     -399.4522008103 steps=  892 RMS= 0.72844E-03 Markov E=    -405.6256702     t=   562912.7
Qu     136427 E=     -401.8108000449 steps=  522 RMS= 0.86385E-03 Markov E=    -405.6256702     t=   562914.5
Qu     136428 E=     -405.6169632090 steps=  407 RMS= 0.89513E-03 Markov E=    -405.6256702     t=   562915.7
Qu     136429 E=     -405.3656908443 steps=  836 RMS= 0.91926E-03 Markov E=    -405.6169632     t=   562919.1
Qu     136430 E=     -405.6169537803 steps=  533 RMS= 0.91854E-03 Markov E=    -405.6169632     t=   562921.0
Qu     136431 E=     -393.9876619191 steps=  683 RMS= 0.95911E-03 Markov E=    -405.6169538     t=   562923.6
Qu     136432 E=     -405.1307453495 steps=  979 RMS= 0.85709E-03 Markov E=    -405.6169538     t=   562927.8
Qu     136433 E=     -405.6166865566 steps=  714 RMS= 0.70947E-03 Markov E=    -405.1307453     t=   562930.7
Qu     136434 E=     2973.4669973338 steps=  895 RMS= 0.68723E-03 Markov E=    -405.6166866     t=   562934.3
Qu     136435 E=     -398.0683131219 steps=  545 RMS= 0.98428E-03 Markov E=    -405.6166866     t=   562936.2
Qu     136436 E=     -405.8938608625 steps=  692 RMS= 0.89985E-03 Markov E=    -405.6166866     t=   562938.8
Qu     136437 E=     -389.9670128162 steps=  732 RMS= 0.96959E-03 Markov E=    -405.8938609     t=   562941.7
Qu     136438 E=   152576.1446459971 steps= 4732 RMS= 0.50676E-03 Markov E=    -405.8938609     t=   562966.6
Qu     136439 E=     2098.7484811604 steps=  657 RMS= 0.67446E-03 Markov E=    -405.8938609     t=   562969.1
Qu     136440 E=     -405.8929929672 steps=  650 RMS= 0.98405E-03 Markov E=    -405.8938609     t=   562971.7
Qu     136441 E=     -395.0243106503 steps=  629 RMS= 0.93520E-03 Markov E=    -405.8929930     t=   562974.1
WARNING - Quench  136442  did not converge
Qu     136442 E=   747230.0799357251 steps=10000 RMS=  1.0706     Markov E=    -405.8929930     t=   563029.3
WARNING - Quench  136443  did not converge
Qu     136443 E=  1555130.9352051700 steps=10000 RMS=  2.0721     Markov E=    -405.8929930     t=   563083.6
Qu     136444 E=     -404.6331119686 steps=  674 RMS= 0.90520E-03 Markov E=    -405.8929930     t=   563086.2
Qu     136445 E=     -404.5257005485 steps=  639 RMS= 0.76299E-03 Markov E=    -404.6331120     t=   563088.7
Qu     136446 E=     -393.4622619110 steps=  561 RMS= 0.88492E-03 Markov E=    -404.5257005     t=   563090.8
Qu     136447 E=     -393.2720941819 steps=  782 RMS= 0.95541E-03 Markov E=    -404.5257005     t=   563094.0
Qu     136448 E=     3269.1279179258 steps=  615 RMS= 0.64539E-03 Markov E=    -404.5257005     t=   563096.4
Qu     136449 E=     -404.5807131661 steps=  505 RMS= 0.89250E-03 Markov E=    -404.5257005     t=   563098.1
Qu     136450 E=   147674.9438538264 steps= 4241 RMS= 0.72358E-03 Markov E=    -404.5807132     t=   563121.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     136451 E=     -392.5251699063 steps=  789 RMS= 0.84033E-03 Markov E=    -404.5807132     t=   563124.3
Qu     136452 E=     -404.5256857043 steps=  362 RMS= 0.93257E-03 Markov E=    -404.5807132     t=   563125.4
Qu     136453 E=     -388.8525256706 steps=  925 RMS= 0.88051E-03 Markov E=    -404.5256857     t=   563129.4
Qu     136454 E=     -402.5090799904 steps=  729 RMS= 0.75776E-03 Markov E=    -404.5256857     t=   563132.3
Qu     136455 E=     -385.8228118874 steps= 1364 RMS= 0.93475E-03 Markov E=    -404.5256857     t=   563138.4
Qu     136456 E=     -390.7053752104 steps=  719 RMS= 0.93190E-03 Markov E=    -404.5256857     t=   563141.3
Qu     136457 E=     -392.6594865275 steps=  936 RMS= 0.90970E-03 Markov E=    -404.5256857     t=   563145.2
Qu     136458 E=     -405.9108690085 steps=  574 RMS= 0.96093E-03 Markov E=    -404.5256857     t=   563147.2
Qu     136459 E=     -403.9799335644 steps=  700 RMS= 0.80511E-03 Markov E=    -405.9108690     t=   563149.9
Qu     136460 E=     -401.9034882349 steps=  677 RMS= 0.96234E-03 Markov E=    -405.9108690     t=   563152.6
Qu     136461 E=     -374.3433254743 steps= 1399 RMS= 0.87644E-03 Markov E=    -405.9108690     t=   563159.2
Qu     136462 E=     -392.0673399823 steps=  785 RMS= 0.57907E-03 Markov E=    -405.9108690     t=   563162.5
Qu     136463 E=     -394.2881778486 steps=  678 RMS= 0.97103E-03 Markov E=    -405.9108690     t=   563165.2
Qu     136464 E=     -405.6705896233 steps=  604 RMS= 0.77205E-03 Markov E=    -405.9108690     t=   563167.5
Qu     136465 E=     -405.5652983110 steps=  707 RMS= 0.94513E-03 Markov E=    -405.6705896     t=   563170.3
Qu     136466 E=     -405.8934936564 steps=  471 RMS= 0.88672E-03 Markov E=    -405.5652983     t=   563171.8
Qu     136467 E=     -393.2777436713 steps=  798 RMS= 0.57714E-03 Markov E=    -405.8934937     t=   563175.0
Qu     136468 E=     -394.7152565216 steps=  732 RMS= 0.71361E-03 Markov E=    -405.8934937     t=   563178.0
Qu     136469 E=     -405.6705694510 steps=  463 RMS= 0.88392E-03 Markov E=    -405.8934937     t=   563179.6
Qu     136470 E=     -405.8935013135 steps=  626 RMS= 0.94657E-03 Markov E=    -405.6705695     t=   563182.0
WARNING - Quench  136471  did not converge
Qu     136471 E=   972635.4637886732 steps=10000 RMS=  2.6191     Markov E=    -405.8935013     t=   563237.7
Qu     136472 E=     -405.5103449149 steps=  658 RMS= 0.93292E-03 Markov E=    -405.8935013     t=   563240.3
Qu     136473 E=     -387.9745171328 steps=  485 RMS= 0.95354E-03 Markov E=    -405.5103449     t=   563241.9
Qu     136474 E=     -404.3353096478 steps=  399 RMS= 0.98333E-03 Markov E=    -405.5103449     t=   563243.1
Qu     136475 E=     -400.7922658636 steps=  836 RMS= 0.93262E-03 Markov E=    -405.5103449     t=   563246.6
Qu     136476 E=     -389.5558238832 steps=  764 RMS= 0.79848E-03 Markov E=    -405.5103449     t=   563249.7
Qu     136477 E=     -405.8934660117 steps=  524 RMS= 0.96990E-03 Markov E=    -405.5103449     t=   563251.6
Qu     136478 E=     -399.6374560899 steps=  703 RMS= 0.79444E-03 Markov E=    -405.8934660     t=   563254.4
Qu     136479 E=     -397.1431144143 steps=  568 RMS= 0.94970E-03 Markov E=    -405.8934660     t=   563256.5
Qu     136480 E=     -371.6385686864 steps=  699 RMS= 0.95853E-03 Markov E=    -405.8934660     t=   563259.1
Qu     136481 E=     -385.1156393209 steps=  860 RMS= 0.82112E-03 Markov E=    -405.8934660     t=   563262.5
Qu     136482 E=     -395.3737745298 steps=  798 RMS= 0.89380E-03 Markov E=    -405.8934660     t=   563265.8
Qu     136483 E=     -405.6705285366 steps=  454 RMS= 0.90492E-03 Markov E=    -405.8934660     t=   563267.3
Qu     136484 E=     -399.5347135876 steps=  506 RMS= 0.88632E-03 Markov E=    -405.6705285     t=   563269.0
Qu     136485 E=     -405.6705621967 steps=  345 RMS= 0.94449E-03 Markov E=    -405.6705285     t=   563270.0
Qu     136486 E=     -402.4390562480 steps=  719 RMS= 0.95195E-03 Markov E=    -405.6705622     t=   563272.9
Qu     136487 E=     -383.2467244709 steps=  558 RMS= 0.85421E-03 Markov E=    -405.6705622     t=   563274.9
Qu     136488 E=     -405.6705932815 steps=  793 RMS= 0.74307E-03 Markov E=    -405.6705622     t=   563278.3
Qu     136489 E=     -396.8765900312 steps=  534 RMS= 0.94894E-03 Markov E=    -405.6705933     t=   563280.1
Qu     136490 E=     -396.9524543396 steps=  866 RMS= 0.88708E-03 Markov E=    -405.6705933     t=   563283.8
Qu     136491 E=     -395.4178164904 steps=  794 RMS= 0.75295E-03 Markov E=    -405.6705933     t=   563287.1
Qu     136492 E=     3277.5831087610 steps= 1071 RMS= 0.87864E-03 Markov E=    -405.6705933     t=   563291.9
Qu     136493 E=     -405.6712242646 steps=  531 RMS= 0.98219E-03 Markov E=    -405.6705933     t=   563293.7
Qu     136494 E=     -390.4030161055 steps=  805 RMS= 0.64556E-03 Markov E=    -405.6712243     t=   563296.9
Qu     136495 E=     -403.0200163837 steps=  419 RMS= 0.95895E-03 Markov E=    -405.6712243     t=   563298.2
Qu     136496 E=     -403.9799375508 steps=  604 RMS= 0.94201E-03 Markov E=    -405.6712243     t=   563300.5
Qu     136497 E=     -399.1484310592 steps=  668 RMS= 0.81687E-03 Markov E=    -403.9799376     t=   563303.1
Qu     136498 E=     -400.0598970746 steps=  805 RMS= 0.88574E-03 Markov E=    -403.9799376     t=   563306.4
Qu     136499 E=     -403.4507048224 steps=  760 RMS= 0.44532E-03 Markov E=    -403.9799376     t=   563309.5
Qu     136500 E=     -403.6848901098 steps=  471 RMS= 0.97101E-03 Markov E=    -403.9799376     t=   563311.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     136501 E=     -378.1561923715 steps=  734 RMS= 0.97600E-03 Markov E=    -403.6848901     t=   563314.1
Qu     136502 E=     -392.8798526465 steps=  771 RMS= 0.99726E-03 Markov E=    -403.6848901     t=   563317.3
Qu     136503 E=     -400.9319823513 steps=  507 RMS= 0.82501E-03 Markov E=    -403.6848901     t=   563319.0
Qu     136504 E=     -403.6848993825 steps=  673 RMS= 0.62740E-03 Markov E=    -403.6848901     t=   563321.7
Qu     136505 E=     -403.6848937746 steps=  681 RMS= 0.93252E-03 Markov E=    -403.6848994     t=   563324.5
Qu     136506 E=     -400.7555168159 steps=  558 RMS= 0.91240E-03 Markov E=    -403.6848938     t=   563326.5
Qu     136507 E=     -399.0628296869 steps=  764 RMS= 0.83298E-03 Markov E=    -403.6848938     t=   563329.5
Qu     136508 E=     -404.3200692218 steps=  498 RMS= 0.90946E-03 Markov E=    -403.6848938     t=   563331.2
Qu     136509 E=     -390.2850728615 steps=  812 RMS= 0.72355E-03 Markov E=    -404.3200692     t=   563334.6
Qu     136510 E=     -398.9486202107 steps=  590 RMS= 0.93471E-03 Markov E=    -404.3200692     t=   563336.8
Qu     136511 E=     -380.2826871679 steps=  753 RMS= 0.65086E-03 Markov E=    -404.3200692     t=   563339.6
Qu     136512 E=     -398.7700923621 steps=  406 RMS= 0.71878E-03 Markov E=    -404.3200692     t=   563340.8
Qu     136513 E=     -401.9931386525 steps=  707 RMS= 0.91401E-03 Markov E=    -404.3200692     t=   563343.6
Qu     136514 E=     -392.8894699039 steps=  811 RMS= 0.88761E-03 Markov E=    -404.3200692     t=   563346.9
Qu     136515 E=     -392.4403078406 steps=  821 RMS= 0.96651E-03 Markov E=    -404.3200692     t=   563350.3
Qu     136516 E=     -381.7370775089 steps=  706 RMS= 0.90563E-03 Markov E=    -404.3200692     t=   563353.1
Qu     136517 E=     -402.6992340600 steps=  570 RMS= 0.98409E-03 Markov E=    -404.3200692     t=   563355.1
Qu     136518 E=     -397.8594805235 steps=  470 RMS= 0.88639E-03 Markov E=    -402.6992341     t=   563356.6
Qu     136519 E=     -402.7522783192 steps=  659 RMS= 0.84810E-03 Markov E=    -402.6992341     t=   563359.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136520  did not converge
Qu     136520 E=     -389.1762285764 steps=  985 RMS= 0.10618     Markov E=    -402.7522783     t=   563363.5
Qu     136521 E=     -400.6466322568 steps=  760 RMS= 0.92214E-03 Markov E=    -402.7522783     t=   563366.6
Qu     136522 E=     -400.6466414939 steps=  880 RMS= 0.75126E-03 Markov E=    -402.7522783     t=   563370.4
Qu     136523 E=     -402.7508033451 steps=  438 RMS= 0.95814E-03 Markov E=    -402.7522783     t=   563371.8
Qu     136524 E=     -391.4545228692 steps=  638 RMS= 0.71495E-03 Markov E=    -402.7508033     t=   563374.2
Qu     136525 E=     -385.9819038651 steps=  855 RMS= 0.91053E-03 Markov E=    -402.7508033     t=   563377.5
Qu     136526 E=     -387.3318000527 steps=  930 RMS= 0.63548E-03 Markov E=    -402.7508033     t=   563381.1
Qu     136527 E=     -388.4530763768 steps=  699 RMS= 0.73534E-03 Markov E=    -402.7508033     t=   563383.9
Qu     136528 E=     -402.7801188530 steps=  850 RMS= 0.58477E-03 Markov E=    -402.7508033     t=   563387.4
Qu     136529 E=     -399.2541453531 steps=  866 RMS= 0.90635E-03 Markov E=    -402.7801189     t=   563390.9
Qu     136530 E=     -394.2289692055 steps=  684 RMS= 0.80489E-03 Markov E=    -402.7801189     t=   563393.6
Qu     136531 E=     -400.4307805569 steps=  490 RMS= 0.97245E-03 Markov E=    -402.7801189     t=   563395.2
Qu     136532 E=     -398.4378579210 steps=  488 RMS= 0.96914E-03 Markov E=    -402.7801189     t=   563396.8
Qu     136533 E=     -392.5653325177 steps=  901 RMS= 0.81186E-03 Markov E=    -402.7801189     t=   563400.4
Qu     136534 E=     -399.9034222381 steps=  824 RMS= 0.71854E-03 Markov E=    -402.7801189     t=   563403.9
Qu     136535 E=     -402.7508443724 steps=  485 RMS= 0.97946E-03 Markov E=    -402.7801189     t=   563405.5
WARNING - Quench  136536  did not converge
Qu     136536 E=  1340926.7940038440 steps=10000 RMS= 0.16305     Markov E=    -402.7508444     t=   563459.9
Qu     136537 E=     -394.7039764592 steps=  820 RMS= 0.90306E-03 Markov E=    -402.7508444     t=   563463.4
Qu     136538 E=     -402.7508342041 steps=  479 RMS= 0.93103E-03 Markov E=    -402.7508444     t=   563465.0
Qu     136539 E=     -401.5080852790 steps=  806 RMS= 0.74883E-03 Markov E=    -402.7508342     t=   563468.3
Qu     136540 E=     -394.6838102298 steps=  565 RMS= 0.69390E-03 Markov E=    -402.7508342     t=   563470.2
Qu     136541 E=     1547.5473233901 steps= 1500 RMS= 0.89124E-03 Markov E=    -402.7508342     t=   563477.3
Qu     136542 E=     -402.7508293602 steps=  754 RMS= 0.95321E-03 Markov E=    -402.7508342     t=   563480.4
Qu     136543 E=     -402.6039591120 steps=  552 RMS= 0.95714E-03 Markov E=    -402.7508294     t=   563482.4
Qu     136544 E=     -402.6039768766 steps=  373 RMS= 0.94984E-03 Markov E=    -402.6039591     t=   563483.4
Qu     136545 E=     -402.7508233459 steps=  809 RMS= 0.92829E-03 Markov E=    -402.6039769     t=   563486.8
Qu     136546 E=     -402.4998661023 steps=  653 RMS= 0.67287E-03 Markov E=    -402.7508233     t=   563489.3
Qu     136547 E=     -371.5974990809 steps=  893 RMS= 0.59412E-03 Markov E=    -402.4998661     t=   563493.1
Qu     136548 E=     -400.6466156710 steps=  782 RMS= 0.92449E-03 Markov E=    -402.4998661     t=   563496.3
Qu     136549 E=     -397.3120657731 steps=  512 RMS= 0.92150E-03 Markov E=    -402.4998661     t=   563498.1
Qu     136550 E=     -402.6041382557 steps=  550 RMS= 0.99199E-03 Markov E=    -402.4998661     t=   563500.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     136551 E=     -398.2393312528 steps=  463 RMS= 0.80662E-03 Markov E=    -402.6041383     t=   563501.6
Qu     136552 E=     -394.6390977829 steps=  692 RMS= 0.95222E-03 Markov E=    -402.6041383     t=   563504.4
Qu     136553 E=     -398.4941721284 steps=  415 RMS= 0.94967E-03 Markov E=    -402.6041383     t=   563505.6
Qu     136554 E=     -402.6040126912 steps=  509 RMS= 0.90490E-03 Markov E=    -402.6041383     t=   563507.4
Qu     136555 E=     -402.6040094339 steps=  456 RMS= 0.70571E-03 Markov E=    -402.6040127     t=   563508.9
Qu     136556 E=     -402.8614690975 steps=  645 RMS= 0.99430E-03 Markov E=    -402.6040094     t=   563511.4
Qu     136557 E=     -394.4005680203 steps=  776 RMS= 0.44357E-03 Markov E=    -402.8614691     t=   563514.6
Qu     136558 E=     -385.7701460807 steps=  818 RMS= 0.91173E-03 Markov E=    -402.8614691     t=   563517.9
Qu     136559 E=     -402.6040097508 steps=  490 RMS= 0.91336E-03 Markov E=    -402.8614691     t=   563519.6
Qu     136560 E=     -402.7508454347 steps=  418 RMS= 0.88895E-03 Markov E=    -402.6040098     t=   563520.8
Qu     136561 E=     -401.8294608843 steps=  704 RMS= 0.98776E-03 Markov E=    -402.7508454     t=   563523.6
Qu     136562 E=     -400.6466180678 steps=  794 RMS= 0.85381E-03 Markov E=    -402.7508454     t=   563526.8
Qu     136563 E=     -403.1821290986 steps=  829 RMS= 0.96703E-03 Markov E=    -400.6466181     t=   563530.3
Qu     136564 E=     -394.3787429363 steps=  516 RMS= 0.90080E-03 Markov E=    -403.1821291     t=   563532.1
Qu     136565 E=     -395.6238715641 steps=  818 RMS= 0.91781E-03 Markov E=    -403.1821291     t=   563535.4
Qu     136566 E=     -395.0307972431 steps=  717 RMS= 0.72120E-03 Markov E=    -403.1821291     t=   563538.4
Qu     136567 E=     -388.0018488572 steps=  797 RMS= 0.94463E-03 Markov E=    -403.1821291     t=   563541.6
Qu     136568 E=     -396.8269868668 steps=  766 RMS= 0.73352E-03 Markov E=    -403.1821291     t=   563544.8
Qu     136569 E=     -401.6596081025 steps=  871 RMS= 0.78525E-03 Markov E=    -403.1821291     t=   563548.6
Qu     136570 E=     -396.4762239594 steps=  878 RMS= 0.97381E-03 Markov E=    -401.6596081     t=   563552.4
Qu     136571 E=     -397.9923066726 steps=  654 RMS= 0.90828E-03 Markov E=    -401.6596081     t=   563555.0
Qu     136572 E=     -396.8077195165 steps=  475 RMS= 0.96901E-03 Markov E=    -401.6596081     t=   563556.5
Qu     136573 E=     -402.1460027785 steps=  514 RMS= 0.92915E-03 Markov E=    -401.6596081     t=   563558.3
Qu     136574 E=     -402.1460208132 steps=  744 RMS= 0.79344E-03 Markov E=    -402.1460028     t=   563561.4
Qu     136575 E=     -397.4689430550 steps=  793 RMS= 0.89461E-03 Markov E=    -402.1460208     t=   563564.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136576  did not converge
Qu     136576 E=   147253.4027014834 steps= 4394 RMS= 0.24739E-02 Markov E=    -402.1460208     t=   563588.7
Qu     136577 E=   148607.4837940237 steps= 4097 RMS= 0.91554E-03 Markov E=    -402.1460208     t=   563610.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136578  did not converge
Qu     136578 E=     -366.1519975273 steps=  997 RMS= 0.27837E-02 Markov E=    -402.1460208     t=   563615.1
Qu     136579 E=     -399.6781271544 steps=  649 RMS= 0.98951E-03 Markov E=    -402.1460208     t=   563617.6
Qu     136580 E=     -401.9509998262 steps= 1096 RMS= 0.88711E-03 Markov E=    -402.1460208     t=   563622.6
Qu     136581 E=     -401.9622224339 steps=  741 RMS= 0.68497E-03 Markov E=    -401.9509998     t=   563625.7
Qu     136582 E=     -401.9506147001 steps=  544 RMS= 0.95979E-03 Markov E=    -401.9622224     t=   563627.6
Qu     136583 E=     -400.6299771382 steps=  816 RMS= 0.69973E-03 Markov E=    -401.9506147     t=   563631.1
Qu     136584 E=     2973.9116025378 steps=  831 RMS= 0.68161E-03 Markov E=    -401.9506147     t=   563634.6
WARNING - Quench  136585  did not converge
Qu     136585 E=  1266394.3975856530 steps=10000 RMS=  2.2759     Markov E=    -401.9506147     t=   563687.5
Qu     136586 E=     -392.0646440887 steps=  631 RMS= 0.94231E-03 Markov E=    -401.9506147     t=   563689.9
Qu     136587 E=     -402.4307122227 steps=  623 RMS= 0.94291E-03 Markov E=    -401.9506147     t=   563692.3
Qu     136588 E=     -401.3302358056 steps=  927 RMS= 0.82119E-03 Markov E=    -402.4307122     t=   563696.2
Qu     136589 E=     -403.0129052302 steps=  963 RMS= 0.92321E-03 Markov E=    -402.4307122     t=   563700.5
Qu     136590 E=     3314.4559469966 steps=  914 RMS= 0.81790E-03 Markov E=    -403.0129052     t=   563704.3
Qu     136591 E=     -393.9307705017 steps=  830 RMS= 0.87211E-03 Markov E=    -403.0129052     t=   563707.8
Qu     136592 E=     -403.0358694882 steps=  674 RMS= 0.76797E-03 Markov E=    -403.0129052     t=   563710.4
Qu     136593 E=     -403.5493910958 steps=  687 RMS= 0.91415E-03 Markov E=    -403.0358695     t=   563713.2
Qu     136594 E=     -400.2245559737 steps=  483 RMS= 0.84164E-03 Markov E=    -403.5493911     t=   563714.9
Qu     136595 E=     -399.4976736712 steps=  492 RMS= 0.98158E-03 Markov E=    -403.5493911     t=   563716.6
Qu     136596 E=     -384.6811799884 steps=  869 RMS= 0.92025E-03 Markov E=    -403.5493911     t=   563720.2
Qu     136597 E=     -384.6145613308 steps=  668 RMS= 0.94708E-03 Markov E=    -403.5493911     t=   563722.8
Qu     136598 E=     -403.5494798780 steps=  553 RMS= 0.95805E-03 Markov E=    -403.5493911     t=   563724.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136599  did not converge
Qu     136599 E=   416614.7811584424 steps= 8836 RMS= 0.79040E-02 Markov E=    -403.5494799     t=   563772.2
Qu     136600 E=     -399.0554329651 steps=  625 RMS= 0.91754E-03 Markov E=    -403.5494799     t=   563774.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     136601 E=     -372.3715949614 steps=  807 RMS= 0.85550E-03 Markov E=    -403.5494799     t=   563777.9
Qu     136602 E=     3270.9998332314 steps=  735 RMS= 0.99931E-03 Markov E=    -403.5494799     t=   563780.9
Qu     136603 E=     -401.6809628815 steps=  670 RMS= 0.86995E-03 Markov E=    -403.5494799     t=   563783.5
Qu     136604 E=     -398.6907780294 steps=  883 RMS= 0.73421E-03 Markov E=    -403.5494799     t=   563787.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136605  did not converge
Qu     136605 E=     -396.2209263330 steps=  994 RMS= 0.20519E-01 Markov E=    -403.5494799     t=   563791.7
Qu     136606 E=     -379.4385490835 steps=  986 RMS= 0.74039E-03 Markov E=    -403.5494799     t=   563795.7
Qu     136607 E=     -397.3899148712 steps=  782 RMS= 0.84871E-03 Markov E=    -403.5494799     t=   563798.9
Qu     136608 E=     -403.5494396861 steps=  513 RMS= 0.88200E-03 Markov E=    -403.5494799     t=   563800.6
Qu     136609 E=     -403.5500105492 steps=  690 RMS= 0.98900E-03 Markov E=    -403.5494397     t=   563803.2
Qu     136610 E=     -383.0342401747 steps=  858 RMS= 0.66363E-03 Markov E=    -403.5500105     t=   563806.8
Qu     136611 E=     -399.9230272698 steps=  884 RMS= 0.95666E-03 Markov E=    -403.5500105     t=   563810.4
Qu     136612 E=     -389.9990120807 steps=  631 RMS= 0.96131E-03 Markov E=    -403.5500105     t=   563812.8
Qu     136613 E=     -395.1150025366 steps=  819 RMS= 0.88364E-03 Markov E=    -403.5500105     t=   563816.3
Qu     136614 E=     -403.4860663023 steps=  781 RMS= 0.90239E-03 Markov E=    -403.5500105     t=   563819.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136615  did not converge
Qu     136615 E=     -395.4464628593 steps=  995 RMS=  107.24     Markov E=    -403.4860663     t=   563823.8
Qu     136616 E=     -401.3569532060 steps=  814 RMS= 0.81363E-03 Markov E=    -403.4860663     t=   563827.2
Qu     136617 E=     -402.9158487971 steps=  407 RMS= 0.66800E-03 Markov E=    -403.4860663     t=   563828.4
Qu     136618 E=     -396.1471040007 steps= 1196 RMS= 0.99191E-03 Markov E=    -402.9158488     t=   563833.8
Qu     136619 E=     -402.9159283352 steps=  801 RMS= 0.82841E-03 Markov E=    -402.9158488     t=   563837.1
Qu     136620 E=     -393.4062059923 steps=  492 RMS= 0.78030E-03 Markov E=    -402.9159283     t=   563838.8
Qu     136621 E=     -403.7007600130 steps=  811 RMS= 0.90129E-03 Markov E=    -402.9159283     t=   563842.1
Qu     136622 E=     -405.1634299691 steps=  987 RMS= 0.67981E-03 Markov E=    -403.7007600     t=   563846.2
Qu     136623 E=     -383.6228050770 steps=  946 RMS= 0.76404E-03 Markov E=    -405.1634300     t=   563850.3
Qu     136624 E=     -405.6913875910 steps=  577 RMS= 0.91085E-03 Markov E=    -405.1634300     t=   563852.4
Qu     136625 E=     -401.3942662173 steps=  504 RMS= 0.73731E-03 Markov E=    -405.6913876     t=   563854.1
Qu     136626 E=     -397.8758439983 steps=  675 RMS= 0.78488E-03 Markov E=    -405.6913876     t=   563856.7
Qu     136627 E=     -396.1037136047 steps=  592 RMS= 0.95259E-03 Markov E=    -397.8758440     t=   563858.9
Qu     136628 E=     -400.1307993769 steps=  502 RMS= 0.93620E-03 Markov E=    -397.8758440     t=   563860.6
Qu     136629 E=     -400.1307940806 steps=  660 RMS= 0.98206E-03 Markov E=    -400.1307994     t=   563863.3
Qu     136630 E=     -396.3028817532 steps=  753 RMS= 0.96024E-03 Markov E=    -400.1307941     t=   563866.4
Qu     136631 E=     -400.1307887272 steps=  831 RMS= 0.96373E-03 Markov E=    -400.1307941     t=   563869.9
Qu     136632 E=     -397.9060062078 steps=  666 RMS= 0.83286E-03 Markov E=    -400.1307887     t=   563872.6
Qu     136633 E=     -400.1307508442 steps=  668 RMS= 0.75710E-03 Markov E=    -397.9060062     t=   563875.2
Qu     136634 E=     -399.6735432188 steps=  494 RMS= 0.77894E-03 Markov E=    -400.1307508     t=   563876.9
Qu     136635 E=     -402.4630570568 steps=  694 RMS= 0.92910E-03 Markov E=    -399.6735432     t=   563879.6
Qu     136636 E=     -393.7958628569 steps=  872 RMS= 0.90141E-03 Markov E=    -402.4630571     t=   563883.4
Qu     136637 E=     -401.8501673594 steps=  592 RMS= 0.93795E-03 Markov E=    -402.4630571     t=   563885.6
Qu     136638 E=     -398.3598188835 steps=  978 RMS= 0.90390E-03 Markov E=    -401.8501674     t=   563889.9
Qu     136639 E=     -404.1921692325 steps=  714 RMS= 0.90236E-03 Markov E=    -401.8501674     t=   563892.8
Qu     136640 E=     -399.3314014921 steps=  621 RMS= 0.95752E-03 Markov E=    -404.1921692     t=   563895.2
Qu     136641 E=     -404.1921870380 steps=  607 RMS= 0.96428E-03 Markov E=    -404.1921692     t=   563897.5
Qu     136642 E=     -394.3483336464 steps=  689 RMS= 0.54714E-03 Markov E=    -404.1921870     t=   563900.1
Qu     136643 E=     -401.3853992988 steps=  604 RMS= 0.98195E-03 Markov E=    -404.1921870     t=   563902.4
Qu     136644 E=     -403.7156721123 steps=  512 RMS= 0.73437E-03 Markov E=    -404.1921870     t=   563904.2
Qu     136645 E=     -396.8418719199 steps=  755 RMS= 0.92338E-03 Markov E=    -403.7156721     t=   563907.3
Qu     136646 E=     -403.6531935832 steps=  712 RMS= 0.91442E-03 Markov E=    -403.7156721     t=   563910.2
Qu     136647 E=     -403.7156381371 steps=  440 RMS= 0.77938E-03 Markov E=    -403.6531936     t=   563911.6
Qu     136648 E=     -403.4809295201 steps=  755 RMS= 0.87784E-03 Markov E=    -403.7156381     t=   563914.6
Qu     136649 E=     -399.8335852851 steps=  717 RMS= 0.82630E-03 Markov E=    -403.7156381     t=   563917.5
Qu     136650 E=     -403.7170392225 steps=  745 RMS= 0.67328E-03 Markov E=    -403.7156381     t=   563920.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     136651 E=     -394.1605730929 steps= 1461 RMS= 0.81892E-03 Markov E=    -403.7170392     t=   563927.1
Qu     136652 E=     -397.0534441993 steps= 1037 RMS= 0.68019E-03 Markov E=    -403.7170392     t=   563931.6
Qu     136653 E=     -394.6723642051 steps=  587 RMS= 0.80007E-03 Markov E=    -403.7170392     t=   563933.8
Qu     136654 E=     2098.9343998525 steps=  795 RMS= 0.90279E-03 Markov E=    -403.7170392     t=   563937.2
Qu     136655 E=     -401.8306471223 steps=  626 RMS= 0.78287E-03 Markov E=    -403.7170392     t=   563939.6
Qu     136656 E=     -404.4946689477 steps=  689 RMS= 0.85972E-03 Markov E=    -401.8306471     t=   563942.4
Qu     136657 E=     -397.7729309584 steps=  885 RMS= 0.72577E-03 Markov E=    -404.4946689     t=   563946.1
Qu     136658 E=     -370.5116629296 steps=  830 RMS= 0.96889E-03 Markov E=    -404.4946689     t=   563949.7
Qu     136659 E=     -398.8618173653 steps=  793 RMS= 0.98690E-03 Markov E=    -404.4946689     t=   563952.8
Qu     136660 E=     -374.4575367023 steps=  527 RMS= 0.94667E-03 Markov E=    -404.4946689     t=   563954.7
Qu     136661 E=     -389.3229023759 steps=  530 RMS= 0.95565E-03 Markov E=    -404.4946689     t=   563956.6
Qu     136662 E=     -393.2338146973 steps=  713 RMS= 0.96272E-03 Markov E=    -404.4946689     t=   563959.4
Qu     136663 E=     -403.3123159992 steps=  621 RMS= 0.92732E-03 Markov E=    -404.4946689     t=   563961.8
Qu     136664 E=     -387.2756230337 steps=  563 RMS= 0.95861E-03 Markov E=    -404.4946689     t=   563963.8
Qu     136665 E=     -387.4971288477 steps=  565 RMS= 0.84883E-03 Markov E=    -404.4946689     t=   563965.8
Qu     136666 E=     -392.4954455049 steps=  675 RMS= 0.72179E-03 Markov E=    -404.4946689     t=   563968.4
Qu     136667 E=     -404.5003400836 steps=  717 RMS= 0.95903E-03 Markov E=    -404.4946689     t=   563971.3
Qu     136668 E=     -404.4963333924 steps=  545 RMS= 0.99857E-03 Markov E=    -404.5003401     t=   563973.1
Qu     136669 E=     -396.9645541591 steps=  518 RMS= 0.93874E-03 Markov E=    -404.4963334     t=   563974.9
Qu     136670 E=     -384.8108682842 steps=  580 RMS= 0.87129E-03 Markov E=    -404.4963334     t=   563977.0
Qu     136671 E=     -393.7834722462 steps=  855 RMS= 0.73123E-03 Markov E=    -404.4963334     t=   563980.7
Qu     136672 E=     -404.4953459684 steps=  690 RMS= 0.95226E-03 Markov E=    -404.4963334     t=   563983.5
Qu     136673 E=     -404.4946720388 steps=  445 RMS= 0.78652E-03 Markov E=    -404.4953460     t=   563984.9
Qu     136674 E=     2108.9575362820 steps=  913 RMS= 0.81617E-03 Markov E=    -404.4946720     t=   563988.9
Qu     136675 E=     -404.0984516376 steps=  697 RMS= 0.62659E-03 Markov E=    -404.4946720     t=   563991.7
Qu     136676 E=     -404.4946824508 steps=  476 RMS= 0.68249E-03 Markov E=    -404.4946720     t=   563993.2
Qu     136677 E=     -404.4959840381 steps=  677 RMS= 0.95740E-03 Markov E=    -404.4946825     t=   563995.9
Qu     136678 E=     -386.2090444017 steps=  622 RMS= 0.88525E-03 Markov E=    -404.4959840     t=   563998.2
Qu     136679 E=     -404.4947859448 steps=  533 RMS= 0.85712E-03 Markov E=    -404.4959840     t=   564000.1
Qu     136680 E=     -389.1259078330 steps=  748 RMS= 0.99613E-03 Markov E=    -404.4947859     t=   564003.0
Qu     136681 E=     -404.8889451471 steps=  632 RMS= 0.90136E-03 Markov E=    -404.4947859     t=   564005.5
Qu     136682 E=     3264.6690475544 steps=  707 RMS= 0.99110E-03 Markov E=    -404.8889451     t=   564008.4
WARNING - Quench  136683  did not converge
Qu     136683 E=   602999.3712689502 steps=10000 RMS=  2.9301     Markov E=    -404.8889451     t=   564063.9
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     136684 E=     -403.9553259390 steps=  762 RMS= 0.99203E-03 Markov E=    -404.8889451     t=   564067.1
Qu     136685 E=     -393.9398993347 steps=  740 RMS= 0.99511E-03 Markov E=    -404.8889451     t=   564069.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136686  did not converge
Qu     136686 E=     -402.0159238686 steps=  993 RMS=  4.6301     Markov E=    -404.8889451     t=   564074.4
Qu     136687 E=     3316.8940371505 steps= 1207 RMS= 0.71959E-03 Markov E=    -404.8889451     t=   564080.0
Qu     136688 E=     -400.6420952268 steps=  639 RMS= 0.96840E-03 Markov E=    -404.8889451     t=   564082.4
Qu     136689 E=     -398.3863746837 steps=  735 RMS= 0.96055E-03 Markov E=    -404.8889451     t=   564085.4
Qu     136690 E=     -404.8889108988 steps=  439 RMS= 0.92385E-03 Markov E=    -404.8889451     t=   564086.8
Qu     136691 E=     -394.9463894313 steps=  679 RMS= 0.99184E-03 Markov E=    -404.8889109     t=   564089.4
Qu     136692 E=     -399.9601145923 steps=  836 RMS= 0.89180E-03 Markov E=    -404.8889109     t=   564092.7
Qu     136693 E=     -394.5196646893 steps=  639 RMS= 0.70731E-03 Markov E=    -404.8889109     t=   564095.2
Qu     136694 E=     -403.3602757995 steps=  523 RMS= 0.82835E-03 Markov E=    -404.8889109     t=   564097.0
Qu     136695 E=     -403.9719925858 steps=  467 RMS= 0.99167E-03 Markov E=    -403.3602758     t=   564098.5
Qu     136696 E=     -403.9719825160 steps=  464 RMS= 0.92255E-03 Markov E=    -403.9719926     t=   564100.0
Qu     136697 E=     -394.3162160590 steps=  481 RMS= 0.96569E-03 Markov E=    -403.9719825     t=   564101.6
Qu     136698 E=     -396.2078417559 steps=  742 RMS= 0.78927E-03 Markov E=    -403.9719825     t=   564104.6
Qu     136699 E=     -386.8623452648 steps=  681 RMS= 0.98407E-03 Markov E=    -403.9719825     t=   564107.2
Qu     136700 E=     -387.5399044015 steps=  867 RMS= 0.92944E-03 Markov E=    -403.9719825     t=   564110.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     136701 E=     -401.7995342651 steps=  556 RMS= 0.98636E-03 Markov E=    -403.9719825     t=   564112.8
Qu     136702 E=     -404.4419701946 steps=  791 RMS= 0.98868E-03 Markov E=    -403.9719825     t=   564116.1
Qu     136703 E=     -396.6903378714 steps=  719 RMS= 0.99250E-03 Markov E=    -404.4419702     t=   564119.0
Qu     136704 E=     -391.2471707325 steps=  698 RMS= 0.98750E-03 Markov E=    -404.4419702     t=   564121.8
Qu     136705 E=     -403.3818273884 steps=  839 RMS= 0.52649E-03 Markov E=    -404.4419702     t=   564125.3
Qu     136706 E=     -404.4419503649 steps=  645 RMS= 0.75501E-03 Markov E=    -404.4419702     t=   564127.8
Qu     136707 E=     -403.4508298364 steps=  587 RMS= 0.91507E-03 Markov E=    -404.4419504     t=   564130.0
Qu     136708 E=     -379.8345840102 steps= 1045 RMS= 0.84868E-03 Markov E=    -403.4508298     t=   564134.4
Qu     136709 E=     -396.5373054226 steps=  622 RMS= 0.74536E-03 Markov E=    -403.4508298     t=   564136.8
Qu     136710 E=     -399.3625527521 steps=  704 RMS= 0.92539E-03 Markov E=    -403.4508298     t=   564139.6
Qu     136711 E=     -402.5824838976 steps=  726 RMS= 0.84009E-03 Markov E=    -403.4508298     t=   564142.4
Qu     136712 E=     -403.9736963227 steps=  714 RMS= 0.77076E-03 Markov E=    -402.5824839     t=   564145.2
Qu     136713 E=     -400.9243968348 steps=  890 RMS= 0.83761E-03 Markov E=    -403.9736963     t=   564148.9
Qu     136714 E=     -388.5740924202 steps=  604 RMS= 0.97262E-03 Markov E=    -403.9736963     t=   564151.2
Qu     136715 E=     -403.9720020382 steps=  436 RMS= 0.78063E-03 Markov E=    -403.9736963     t=   564152.5
Qu     136716 E=     -403.2436914517 steps=  705 RMS= 0.86835E-03 Markov E=    -403.9720020     t=   564155.2
Qu     136717 E=     -388.7060543179 steps=  906 RMS= 0.88508E-03 Markov E=    -403.9720020     t=   564159.2
Qu     136718 E=     -401.8648474859 steps=  707 RMS= 0.75197E-03 Markov E=    -403.9720020     t=   564161.9
Qu     136719 E=     -401.2464683250 steps=  782 RMS= 0.68439E-03 Markov E=    -401.8648475     t=   564165.1
Qu     136720 E=     -396.3448313023 steps=  709 RMS= 0.74281E-03 Markov E=    -401.2464683     t=   564167.9
Qu     136721 E=     -395.6121108961 steps=  793 RMS= 0.72867E-03 Markov E=    -401.2464683     t=   564171.1
Qu     136722 E=     -393.8444744323 steps=  667 RMS= 0.76289E-03 Markov E=    -401.2464683     t=   564173.7
Qu     136723 E=     -398.3750631343 steps=  823 RMS= 0.60906E-03 Markov E=    -401.2464683     t=   564177.1
Qu     136724 E=     -401.1933957052 steps=  831 RMS= 0.76537E-03 Markov E=    -401.2464683     t=   564180.6
Qu     136725 E=     -400.8779440813 steps=  765 RMS= 0.64662E-03 Markov E=    -401.2464683     t=   564183.6
Qu     136726 E=     2098.1089646772 steps=  786 RMS= 0.75301E-03 Markov E=    -400.8779441     t=   564186.8
Qu     136727 E=     -384.9598557441 steps=  804 RMS= 0.84907E-03 Markov E=    -400.8779441     t=   564190.1
Qu     136728 E=     -393.8083200290 steps=  467 RMS= 0.72517E-03 Markov E=    -400.8779441     t=   564191.7
Qu     136729 E=     -391.9832672925 steps=  905 RMS= 0.86087E-03 Markov E=    -400.8779441     t=   564195.5
Qu     136730 E=     -394.4719735789 steps=  771 RMS= 0.74138E-03 Markov E=    -400.8779441     t=   564198.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136731  did not converge
Qu     136731 E=   419768.7152094587 steps= 9312 RMS= 0.20908E-02 Markov E=    -400.8779441     t=   564249.0
Qu     136732 E=     -394.7557859594 steps=  775 RMS= 0.96183E-03 Markov E=    -400.8779441     t=   564252.2
Qu     136733 E=     -398.8428657164 steps=  608 RMS= 0.77717E-03 Markov E=    -400.8779441     t=   564254.5
Qu     136734 E=     -401.1680820167 steps=  724 RMS= 0.60914E-03 Markov E=    -400.8779441     t=   564257.3
Qu     136735 E=     -400.6309151701 steps=  649 RMS= 0.89380E-03 Markov E=    -401.1680820     t=   564259.8
Qu     136736 E=     -397.8289333942 steps=  497 RMS= 0.84973E-03 Markov E=    -400.6309152     t=   564261.4
Qu     136737 E=     -396.1169310221 steps=  645 RMS= 0.96763E-03 Markov E=    -400.6309152     t=   564263.8
Qu     136738 E=     -396.8655721562 steps=  950 RMS= 0.79205E-03 Markov E=    -400.6309152     t=   564267.8
Qu     136739 E=     -397.8556894854 steps=  775 RMS= 0.89653E-03 Markov E=    -400.6309152     t=   564271.0
Qu     136740 E=     -399.4804729393 steps=  881 RMS= 0.93394E-03 Markov E=    -400.6309152     t=   564274.4
Qu     136741 E=     -375.8022146645 steps=  856 RMS= 0.95162E-03 Markov E=    -399.4804729     t=   564278.0
Qu     136742 E=     -395.6510385812 steps=  751 RMS= 0.88194E-03 Markov E=    -399.4804729     t=   564281.1
Qu     136743 E=     -394.5290881587 steps=  741 RMS= 0.95559E-03 Markov E=    -399.4804729     t=   564284.1
Qu     136744 E=     -402.1557910605 steps=  660 RMS= 0.85424E-03 Markov E=    -399.4804729     t=   564286.7
Qu     136745 E=     -393.7694639840 steps=  872 RMS= 0.89775E-03 Markov E=    -402.1557911     t=   564290.4
Qu     136746 E=     -401.6768482059 steps=  746 RMS= 0.94149E-03 Markov E=    -402.1557911     t=   564293.5
Qu     136747 E=     -397.2467450265 steps=  962 RMS= 0.78512E-03 Markov E=    -401.6768482     t=   564297.4
WARNING - Quench  136748  did not converge
Qu     136748 E=  2008313.0861859150 steps=10000 RMS= 0.96343E-01 Markov E=    -401.6768482     t=   564353.1
Qu     136749 E=     -403.0287126013 steps=  818 RMS= 0.91555E-03 Markov E=    -401.6768482     t=   564356.5
Qu     136750 E=     -393.6072712256 steps=  525 RMS= 0.98526E-03 Markov E=    -403.0287126     t=   564358.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     136751 E=     -403.1478412470 steps=  656 RMS= 0.77230E-03 Markov E=    -403.0287126     t=   564361.0
Qu     136752 E=     -379.3995392350 steps=  734 RMS= 0.96443E-03 Markov E=    -403.1478412     t=   564363.7
Qu     136753 E=     -403.1485573653 steps=  610 RMS= 0.95721E-03 Markov E=    -403.1478412     t=   564366.0
Qu     136754 E=     -392.5791363539 steps=  724 RMS= 0.96255E-03 Markov E=    -403.1485574     t=   564368.9
Qu     136755 E=     -393.1134567459 steps=  895 RMS= 0.79093E-03 Markov E=    -403.1485574     t=   564372.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136756  did not converge
Qu     136756 E=   559685.2100085187 steps=  443 RMS=  128.11     Markov E=    -403.1485574     t=   564374.7
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     136757 E=     -392.8963215804 steps=  493 RMS= 0.95162E-03 Markov E=    -403.1485574     t=   564376.4
Qu     136758 E=     -399.6564301131 steps=  445 RMS= 0.92371E-03 Markov E=    -403.1485574     t=   564377.8
Qu     136759 E=     -399.3749106667 steps=  967 RMS= 0.95440E-03 Markov E=    -403.1485574     t=   564381.9
Qu     136760 E=     -390.4513508485 steps=  770 RMS= 0.54058E-03 Markov E=    -403.1485574     t=   564385.0
Qu     136761 E=     -403.1479689399 steps=  732 RMS= 0.71705E-03 Markov E=    -403.1485574     t=   564387.9
Qu     136762 E=   151001.2010638315 steps= 4485 RMS= 0.98569E-03 Markov E=    -403.1479689     t=   564412.0
Qu     136763 E=     -403.5051150963 steps=  465 RMS= 0.95958E-03 Markov E=    -403.1479689     t=   564413.5
Qu     136764 E=     -403.5051002284 steps=  451 RMS= 0.90069E-03 Markov E=    -403.5051151     t=   564415.0
Qu     136765 E=     -391.7077398934 steps=  689 RMS= 0.91033E-03 Markov E=    -403.5051002     t=   564417.7
Qu     136766 E=     -389.6520085864 steps=  745 RMS= 0.95495E-03 Markov E=    -403.5051002     t=   564420.8
Qu     136767 E=     -403.9592734136 steps=  937 RMS= 0.76645E-03 Markov E=    -403.5051002     t=   564424.9
Qu     136768 E=     -398.3907182865 steps=  632 RMS= 0.99824E-03 Markov E=    -403.9592734     t=   564427.4
Qu     136769 E=     -403.5051220106 steps=  624 RMS= 0.70924E-03 Markov E=    -403.9592734     t=   564429.8
Qu     136770 E=     -398.0926582170 steps=  997 RMS= 0.81786E-03 Markov E=    -403.9592734     t=   564434.3
Qu     136771 E=     -403.1478913761 steps=  506 RMS= 0.94289E-03 Markov E=    -403.9592734     t=   564436.0
Qu     136772 E=     -397.6002202732 steps=  998 RMS= 0.83527E-03 Markov E=    -403.1478914     t=   564440.5
Qu     136773 E=     -401.6987365233 steps=  769 RMS= 0.74422E-03 Markov E=    -403.1478914     t=   564443.5
Qu     136774 E=     -387.0006996090 steps=  549 RMS= 0.92318E-03 Markov E=    -403.1478914     t=   564445.5
Qu     136775 E=     3267.0491752232 steps=  877 RMS= 0.98478E-03 Markov E=    -403.1478914     t=   564449.2
Qu     136776 E=     -403.1395530343 steps=  633 RMS= 0.96557E-03 Markov E=    -403.1478914     t=   564451.6
Qu     136777 E=     -401.6865112933 steps=  721 RMS= 0.85285E-03 Markov E=    -403.1395530     t=   564454.5
Qu     136778 E=     -397.5820364331 steps=  614 RMS= 0.67572E-03 Markov E=    -403.1395530     t=   564456.8
Qu     136779 E=     -403.1478785204 steps=  364 RMS= 0.85907E-03 Markov E=    -403.1395530     t=   564457.8
Qu     136780 E=     -399.9798606222 steps=  571 RMS= 0.99383E-03 Markov E=    -403.1478785     t=   564459.9
Qu     136781 E=     -403.1478414086 steps=  370 RMS= 0.98686E-03 Markov E=    -403.1478785     t=   564461.0
Qu     136782 E=     -403.1478876180 steps=  811 RMS= 0.94956E-03 Markov E=    -403.1478414     t=   564464.3
Qu     136783 E=     -390.3234410624 steps=  666 RMS= 0.91931E-03 Markov E=    -403.1478876     t=   564466.9
Qu     136784 E=     -402.9021413887 steps=  652 RMS= 0.97249E-03 Markov E=    -403.1478876     t=   564469.3
Qu     136785 E=     -386.1008970429 steps=  798 RMS= 0.88036E-03 Markov E=    -403.1478876     t=   564472.4
Qu     136786 E=     -395.3101681518 steps=  739 RMS= 0.66169E-03 Markov E=    -403.1478876     t=   564475.4
Qu     136787 E=     -384.6188415773 steps=  753 RMS= 0.88831E-03 Markov E=    -403.1478876     t=   564478.3
Qu     136788 E=     -382.7389547448 steps=  640 RMS= 0.74930E-03 Markov E=    -403.1478876     t=   564480.7
Qu     136789 E=     -396.9707213244 steps=  723 RMS= 0.99265E-03 Markov E=    -403.1478876     t=   564483.6
Qu     136790 E=     -387.9248836088 steps=  756 RMS= 0.86455E-03 Markov E=    -396.9707213     t=   564486.6
Qu     136791 E=     -395.9526573041 steps=  748 RMS= 0.98667E-03 Markov E=    -396.9707213     t=   564489.5
Qu     136792 E=     -395.6764553333 steps=  594 RMS= 0.99645E-03 Markov E=    -395.9526573     t=   564491.7
Qu     136793 E=     -399.2016956015 steps=  601 RMS= 0.96555E-03 Markov E=    -395.9526573     t=   564493.9
Qu     136794 E=     -380.8994935263 steps=  826 RMS= 0.94930E-03 Markov E=    -399.2016956     t=   564497.2
Qu     136795 E=     -392.9127816678 steps=  466 RMS= 0.66062E-03 Markov E=    -399.2016956     t=   564498.6
Qu     136796 E=     -399.8076132207 steps=  488 RMS= 0.96967E-03 Markov E=    -399.2016956     t=   564500.2
Qu     136797 E=     -388.4511529297 steps=  670 RMS= 0.97878E-03 Markov E=    -399.8076132     t=   564502.8
Qu     136798 E=     -399.7874480020 steps=  688 RMS= 0.68952E-03 Markov E=    -399.8076132     t=   564505.4
Qu     136799 E=     -399.1019506451 steps=  954 RMS= 0.90983E-03 Markov E=    -399.7874480     t=   564509.5
Qu     136800 E=     -398.3188026145 steps=  714 RMS= 0.88507E-03 Markov E=    -399.7874480     t=   564512.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     136801 E=     -392.2983306069 steps=  815 RMS= 0.64175E-03 Markov E=    -398.3188026     t=   564515.6
Qu     136802 E=     -380.7556542315 steps=  616 RMS= 0.84087E-03 Markov E=    -398.3188026     t=   564517.9
Qu     136803 E=     -399.3513024676 steps=  766 RMS= 0.97199E-03 Markov E=    -398.3188026     t=   564521.1
Qu     136804 E=     2101.4348038023 steps=  723 RMS= 0.83037E-03 Markov E=    -399.3513025     t=   564524.0
Qu     136805 E=     -399.0859037033 steps=  785 RMS= 0.81507E-03 Markov E=    -399.3513025     t=   564527.2
WARNING - Quench  136806  did not converge
Qu     136806 E=   973185.1238358612 steps=10000 RMS=  1.3564     Markov E=    -399.0859037     t=   564582.0
Qu     136807 E=     -397.9641951029 steps=  745 RMS= 0.87346E-03 Markov E=    -399.0859037     t=   564585.1
Qu     136808 E=     -399.0842901345 steps=  747 RMS= 0.72683E-03 Markov E=    -399.0859037     t=   564588.1
Qu     136809 E=     -399.0839392517 steps=  680 RMS= 0.73187E-03 Markov E=    -399.0842901     t=   564590.8
Qu     136810 E=     -402.9616915428 steps=  967 RMS= 0.75339E-03 Markov E=    -399.0839393     t=   564594.9
Qu     136811 E=     -400.7611866827 steps=  718 RMS= 0.74785E-03 Markov E=    -402.9616915     t=   564597.8
Qu     136812 E=     -394.8740279202 steps=  563 RMS= 0.99579E-03 Markov E=    -402.9616915     t=   564599.7
Qu     136813 E=     -403.0645785910 steps=  443 RMS= 0.96339E-03 Markov E=    -402.9616915     t=   564601.1
Qu     136814 E=     -387.4768486493 steps=  843 RMS= 0.81593E-03 Markov E=    -403.0645786     t=   564604.5
Qu     136815 E=     -400.3499683981 steps=  734 RMS= 0.93267E-03 Markov E=    -403.0645786     t=   564607.4
Qu     136816 E=     -399.6898309492 steps=  710 RMS= 0.58544E-03 Markov E=    -403.0645786     t=   564610.2
Qu     136817 E=     3311.2748622924 steps= 1033 RMS= 0.84473E-03 Markov E=    -403.0645786     t=   564614.7
Qu     136818 E=     -403.0645535592 steps=  610 RMS= 0.89548E-03 Markov E=    -403.0645786     t=   564617.0
Qu     136819 E=     -400.7576493968 steps=  763 RMS= 0.66351E-03 Markov E=    -403.0645536     t=   564620.1
Qu     136820 E=     -399.3514356321 steps=  733 RMS= 0.64970E-03 Markov E=    -403.0645536     t=   564623.2
Qu     136821 E=     -402.6717490486 steps=  899 RMS= 0.99455E-03 Markov E=    -403.0645536     t=   564627.0
Qu     136822 E=     -399.3956757076 steps=  676 RMS= 0.99257E-03 Markov E=    -403.0645536     t=   564629.7
Qu     136823 E=     -394.6077065128 steps=  868 RMS= 0.54733E-03 Markov E=    -399.3956757     t=   564633.3
Qu     136824 E=     -397.0242364348 steps=  494 RMS= 0.87061E-03 Markov E=    -399.3956757     t=   564635.0
Qu     136825 E=     -399.6954761289 steps=  696 RMS= 0.78620E-03 Markov E=    -399.3956757     t=   564637.7
Qu     136826 E=     3296.0954813772 steps=  966 RMS= 0.94797E-03 Markov E=    -399.6954761     t=   564641.9
Qu     136827 E=     -401.7088045205 steps=  894 RMS= 0.45510E-03 Markov E=    -399.6954761     t=   564645.6
Qu     136828 E=     -398.8208542191 steps=  753 RMS= 0.98863E-03 Markov E=    -401.7088045     t=   564648.7
Qu     136829 E=     -402.4056017140 steps=  678 RMS= 0.68530E-03 Markov E=    -401.7088045     t=   564651.3
Qu     136830 E=     -402.5518847039 steps=  827 RMS= 0.98765E-03 Markov E=    -402.4056017     t=   564654.6
Qu     136831 E=     -403.0645546666 steps=  500 RMS= 0.94333E-03 Markov E=    -402.5518847     t=   564656.2
Qu     136832 E=     -400.9518355085 steps=  550 RMS= 0.94123E-03 Markov E=    -403.0645547     t=   564658.2
Qu     136833 E=     -394.4166042150 steps=  622 RMS= 0.91226E-03 Markov E=    -403.0645547     t=   564660.6
Qu     136834 E=     -402.5904717962 steps=  605 RMS= 0.77193E-03 Markov E=    -403.0645547     t=   564662.7
Qu     136835 E=     -397.1192072159 steps=  788 RMS= 0.95296E-03 Markov E=    -402.5904718     t=   564665.9
Qu     136836 E=     -402.4833183826 steps=  708 RMS= 0.86913E-03 Markov E=    -402.5904718     t=   564668.6
Qu     136837 E=     -402.6656636964 steps=  730 RMS= 0.98306E-03 Markov E=    -402.4833184     t=   564671.5
Qu     136838 E=     -397.7955807882 steps=  911 RMS= 0.86251E-03 Markov E=    -402.6656637     t=   564675.4
Qu     136839 E=     -397.7955464529 steps=  498 RMS= 0.93219E-03 Markov E=    -402.6656637     t=   564677.0
Qu     136840 E=     -396.3591802061 steps=  597 RMS= 0.95159E-03 Markov E=    -402.6656637     t=   564679.2
Qu     136841 E=     -402.6656561370 steps=  617 RMS= 0.71452E-03 Markov E=    -402.6656637     t=   564681.5
Qu     136842 E=     -397.7955848457 steps=  702 RMS= 0.86604E-03 Markov E=    -402.6656561     t=   564684.3
Qu     136843 E=     -391.1468354279 steps=  730 RMS= 0.88700E-03 Markov E=    -402.6656561     t=   564687.2
Qu     136844 E=     -392.1792472642 steps=  709 RMS= 0.73556E-03 Markov E=    -402.6656561     t=   564689.9
Qu     136845 E=     -400.0169872005 steps=  744 RMS= 0.75775E-03 Markov E=    -402.6656561     t=   564692.9
Qu     136846 E=     -402.6656241661 steps=  802 RMS= 0.81172E-03 Markov E=    -402.6656561     t=   564696.1
Qu     136847 E=     -393.1663367332 steps=  707 RMS= 0.98624E-03 Markov E=    -402.6656242     t=   564698.8
Qu     136848 E=     -402.6424609242 steps=  621 RMS= 0.86257E-03 Markov E=    -402.6656242     t=   564701.1
Qu     136849 E=     -393.0960418516 steps=  700 RMS= 0.87640E-03 Markov E=    -402.6424609     t=   564703.8
Qu     136850 E=     -396.7233659927 steps=  652 RMS= 0.86822E-03 Markov E=    -402.6424609     t=   564706.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     136851 E=     -402.6656719581 steps=  496 RMS= 0.89628E-03 Markov E=    -402.6424609     t=   564708.0
Qu     136852 E=     -397.3191620525 steps=  795 RMS= 0.98596E-03 Markov E=    -402.6656720     t=   564711.2
Qu     136853 E=     -400.0452838246 steps=  722 RMS= 0.83161E-03 Markov E=    -402.6656720     t=   564714.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136854  did not converge
Qu     136854 E=     -393.9193644647 steps=  990 RMS= 0.41823E-01 Markov E=    -402.6656720     t=   564718.3
WARNING - Quench  136855  did not converge
Qu     136855 E=   974153.3830130714 steps=10000 RMS=  5.8886     Markov E=    -402.6656720     t=   564772.3
WARNING - Quench  136856  did not converge
Qu     136856 E=   974144.8173261217 steps=10000 RMS= 0.29121     Markov E=    -402.6656720     t=   564826.7
Qu     136857 E=     -381.6111340398 steps=  637 RMS= 0.88732E-03 Markov E=    -402.6656720     t=   564829.0
Qu     136858 E=     -397.9762444669 steps=  783 RMS= 0.79146E-03 Markov E=    -402.6656720     t=   564832.1
Qu     136859 E=     -395.6954178220 steps=  890 RMS= 0.90238E-03 Markov E=    -402.6656720     t=   564835.7
Qu     136860 E=     -403.6966890050 steps=  609 RMS= 0.98622E-03 Markov E=    -402.6656720     t=   564837.9
Qu     136861 E=     -405.1872702928 steps=  618 RMS= 0.81317E-03 Markov E=    -403.6966890     t=   564840.2
Qu     136862 E=     -403.2527009116 steps=  908 RMS= 0.78249E-03 Markov E=    -405.1872703     t=   564844.1
Qu     136863 E=     -388.0237680113 steps= 1076 RMS= 0.29972E-03 Markov E=    -405.1872703     t=   564848.6
Qu     136864 E=     3290.7701413513 steps=  917 RMS= 0.97322E-03 Markov E=    -405.1872703     t=   564852.3
Qu     136865 E=     -402.5788090612 steps=  652 RMS= 0.84202E-03 Markov E=    -405.1872703     t=   564854.8
Qu     136866 E=     -399.7441019675 steps=  651 RMS= 0.58453E-03 Markov E=    -405.1872703     t=   564857.3
Qu     136867 E=     -405.1864302786 steps=  615 RMS= 0.99210E-03 Markov E=    -405.1872703     t=   564859.5
Qu     136868 E=     -385.3118424244 steps=  795 RMS= 0.96301E-03 Markov E=    -405.1864303     t=   564862.7
Qu     136869 E=     -404.5559028391 steps= 1210 RMS= 0.94334E-03 Markov E=    -405.1864303     t=   564868.2
Qu     136870 E=     -391.5331313923 steps=  858 RMS= 0.60709E-03 Markov E=    -404.5559028     t=   564871.7
Qu     136871 E=     -403.2214183138 steps=  737 RMS= 0.75160E-03 Markov E=    -404.5559028     t=   564874.6
Qu     136872 E=     -397.3964640751 steps=  910 RMS= 0.45719E-03 Markov E=    -404.5559028     t=   564878.4
Qu     136873 E=     -398.7287225727 steps=  606 RMS= 0.91403E-03 Markov E=    -404.5559028     t=   564880.7
Qu     136874 E=     -404.5559004969 steps=  556 RMS= 0.73049E-03 Markov E=    -404.5559028     t=   564882.6
Qu     136875 E=     -382.5095966417 steps=  866 RMS= 0.87276E-03 Markov E=    -404.5559005     t=   564886.1
Qu     136876 E=     -399.8219640199 steps=  789 RMS= 0.90796E-03 Markov E=    -404.5559005     t=   564889.3
Qu     136877 E=     -404.5558497877 steps=  570 RMS= 0.76299E-03 Markov E=    -404.5559005     t=   564891.4
Qu     136878 E=     -402.3480186805 steps=  635 RMS= 0.94129E-03 Markov E=    -404.5558498     t=   564893.7
Qu     136879 E=     -404.5558201842 steps=  490 RMS= 0.98123E-03 Markov E=    -404.5558498     t=   564895.3
Qu     136880 E=     -397.0587464816 steps=  618 RMS= 0.96938E-03 Markov E=    -404.5558202     t=   564897.6
Qu     136881 E=     -403.5206815952 steps=  503 RMS= 0.85783E-03 Markov E=    -404.5558202     t=   564899.3
Qu     136882 E=     -403.5206225838 steps=  424 RMS= 0.96265E-03 Markov E=    -403.5206816     t=   564900.6
Qu     136883 E=     -395.4583186382 steps=  790 RMS= 0.88897E-03 Markov E=    -403.5206226     t=   564903.7
Qu     136884 E=     -404.6335892355 steps=  899 RMS= 0.92889E-03 Markov E=    -403.5206226     t=   564907.4
Qu     136885 E=     -384.7668870602 steps=  759 RMS= 0.80466E-03 Markov E=    -404.6335892     t=   564910.4
Qu     136886 E=     -396.1336876612 steps=  495 RMS= 0.83539E-03 Markov E=    -404.6335892     t=   564912.0
Qu     136887 E=     -398.6464137216 steps=  689 RMS= 0.98936E-03 Markov E=    -404.6335892     t=   564914.7
Qu     136888 E=     -400.3977261872 steps=  717 RMS= 0.70604E-03 Markov E=    -404.6335892     t=   564917.5
Qu     136889 E=     -397.8313164960 steps=  912 RMS= 0.87956E-03 Markov E=    -404.6335892     t=   564921.2
Qu     136890 E=     2073.4896803718 steps=  687 RMS= 0.98571E-03 Markov E=    -404.6335892     t=   564923.8
Qu     136891 E=     -398.5786423048 steps=  585 RMS= 0.82786E-03 Markov E=    -404.6335892     t=   564925.9
Qu     136892 E=     -404.6325501081 steps=  567 RMS= 0.98675E-03 Markov E=    -404.6335892     t=   564927.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136893  did not converge
Qu     136893 E=     -397.4291290155 steps=  992 RMS=  74.803     Markov E=    -404.6325501     t=   564932.1
WARNING - Quench  136894  did not converge
Qu     136894 E=   941148.4381294387 steps=10000 RMS= 0.53881     Markov E=    -404.6325501     t=   564984.8
Qu     136895 E=     -404.6430848822 steps=  774 RMS= 0.53677E-03 Markov E=    -404.6325501     t=   564988.0
Qu     136896 E=     1559.9627588185 steps= 1161 RMS= 0.94351E-03 Markov E=    -404.6430849     t=   564993.0
Qu     136897 E=     -393.9951849283 steps=  928 RMS= 0.91268E-03 Markov E=    -404.6430849     t=   564996.9
Qu     136898 E=     -404.6325389752 steps=  462 RMS= 0.97281E-03 Markov E=    -404.6430849     t=   564998.4
Qu     136899 E=     -398.1847962625 steps=  837 RMS= 0.84240E-03 Markov E=    -404.6325390     t=   565001.9
Qu     136900 E=     -388.0973038960 steps=  610 RMS= 0.93694E-03 Markov E=    -404.6325390     t=   565004.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     136901 E=     -404.6324725121 steps=  491 RMS= 0.97713E-03 Markov E=    -404.6325390     t=   565005.8
Qu     136902 E=     -404.6325018558 steps=  529 RMS= 0.97842E-03 Markov E=    -404.6324725     t=   565007.6
Qu     136903 E=     -402.0059385119 steps=  739 RMS= 0.92536E-03 Markov E=    -404.6325019     t=   565010.6
Qu     136904 E=     -402.2782326823 steps=  507 RMS= 0.93716E-03 Markov E=    -402.0059385     t=   565012.2
Qu     136905 E=     3309.3010107459 steps= 1028 RMS= 0.93422E-03 Markov E=    -402.2782327     t=   565016.7
Qu     136906 E=     -394.5095327571 steps=  895 RMS= 0.96961E-03 Markov E=    -402.2782327     t=   565020.4
Qu     136907 E=     -402.2644192993 steps=  845 RMS= 0.77949E-03 Markov E=    -402.2782327     t=   565023.9
Qu     136908 E=     -402.2782578617 steps=  643 RMS= 0.60719E-03 Markov E=    -402.2644193     t=   565026.3
Qu     136909 E=     -400.9064087958 steps=  975 RMS= 0.89816E-03 Markov E=    -402.2782579     t=   565030.4
Qu     136910 E=     -400.1294359240 steps=  939 RMS= 0.77935E-03 Markov E=    -402.2782579     t=   565034.3
Qu     136911 E=     -402.0868944396 steps=  875 RMS= 0.99840E-03 Markov E=    -402.2782579     t=   565037.8
Qu     136912 E=     -391.1881678614 steps= 1250 RMS= 0.93796E-03 Markov E=    -402.2782579     t=   565043.4
Qu     136913 E=     -401.1746830095 steps=  721 RMS= 0.82531E-03 Markov E=    -402.2782579     t=   565046.2
Qu     136914 E=     -398.3775170916 steps=  712 RMS= 0.93071E-03 Markov E=    -401.1746830     t=   565048.9
Qu     136915 E=     -394.8389592919 steps=  597 RMS= 0.87267E-03 Markov E=    -401.1746830     t=   565051.1
Qu     136916 E=     -380.8369769699 steps=  978 RMS= 0.94514E-03 Markov E=    -401.1746830     t=   565055.3
Qu     136917 E=     -388.9949113967 steps=  823 RMS= 0.88300E-03 Markov E=    -401.1746830     t=   565058.6
Qu     136918 E=     -401.1770092320 steps=  643 RMS= 0.93735E-03 Markov E=    -401.1746830     t=   565061.0
Qu     136919 E=     -390.3426824806 steps= 1216 RMS= 0.93730E-03 Markov E=    -401.1770092     t=   565066.4
Qu     136920 E=     -397.8892191108 steps=  554 RMS= 0.96357E-03 Markov E=    -401.1770092     t=   565068.4
Qu     136921 E=     -398.7125821507 steps=  953 RMS= 0.87965E-03 Markov E=    -401.1770092     t=   565072.4
Qu     136922 E=     -398.8636931952 steps=  697 RMS= 0.73936E-03 Markov E=    -398.7125822     t=   565075.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136923  did not converge
Qu     136923 E=   373932.9460824419 steps= 9378 RMS= 0.72950E-02 Markov E=    -398.8636932     t=   565125.0
Qu     136924 E=     3304.4971077130 steps=  797 RMS= 0.93087E-03 Markov E=    -398.8636932     t=   565128.2
Qu     136925 E=     -398.8636814335 steps=  492 RMS= 0.88909E-03 Markov E=    -398.8636932     t=   565129.8
Qu     136926 E=     3314.6294040951 steps=  753 RMS= 0.94878E-03 Markov E=    -398.8636814     t=   565132.8
Qu     136927 E=     -393.2988348534 steps=  886 RMS= 0.72595E-03 Markov E=    -398.8636814     t=   565136.4
Qu     136928 E=     -393.5160929250 steps=  898 RMS= 0.80449E-03 Markov E=    -398.8636814     t=   565140.2
Qu     136929 E=     -399.6539275575 steps=  660 RMS= 0.75064E-03 Markov E=    -398.8636814     t=   565142.7
Qu     136930 E=     -392.0899946322 steps=  664 RMS= 0.96050E-03 Markov E=    -399.6539276     t=   565145.2
Qu     136931 E=     -386.1566046210 steps=  677 RMS= 0.91948E-03 Markov E=    -399.6539276     t=   565147.8
Qu     136932 E=     -394.6243695593 steps=  797 RMS= 0.71226E-03 Markov E=    -399.6539276     t=   565151.0
Qu     136933 E=     -400.7328293011 steps=  419 RMS= 0.80679E-03 Markov E=    -399.6539276     t=   565152.2
Qu     136934 E=     -395.9684709081 steps=  801 RMS= 0.80073E-03 Markov E=    -400.7328293     t=   565155.5
WARNING - Quench  136935  did not converge
Qu     136935 E=  1064229.5598719630 steps=10000 RMS= 0.21361     Markov E=    -400.7328293     t=   565208.8
Qu     136936 E=     -392.4083283330 steps=  709 RMS= 0.91157E-03 Markov E=    -400.7328293     t=   565211.6
Qu     136937 E=     -398.0460254116 steps=  553 RMS= 0.95233E-03 Markov E=    -400.7328293     t=   565213.5
Qu     136938 E=     -397.1042027971 steps=  727 RMS= 0.90779E-03 Markov E=    -400.7328293     t=   565216.4
WARNING - Quench  136939  did not converge
Qu     136939 E=  1496453.0535894110 steps=10000 RMS=  5.1231     Markov E=    -400.7328293     t=   565270.2
Qu     136940 E=     -382.2262495191 steps=  650 RMS= 0.94079E-03 Markov E=    -400.7328293     t=   565272.7
Qu     136941 E=     -400.5820299077 steps=  861 RMS= 0.58841E-03 Markov E=    -400.7328293     t=   565276.3
Qu     136942 E=     -400.7329150783 steps= 1046 RMS= 0.83138E-03 Markov E=    -400.5820299     t=   565281.1
Qu     136943 E=     -392.7094370995 steps=  911 RMS= 0.79695E-03 Markov E=    -400.7329151     t=   565284.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136944  did not converge
Qu     136944 E=     -398.0077970762 steps=  996 RMS= 0.12099E-01 Markov E=    -400.7329151     t=   565289.2
Qu     136945 E=     -400.7329035052 steps=  749 RMS= 0.88868E-03 Markov E=    -400.7329151     t=   565292.2
Qu     136946 E=     -383.2472435118 steps=  931 RMS= 0.86315E-03 Markov E=    -400.7329035     t=   565296.1
WARNING - Quench  136947  did not converge
Qu     136947 E=  1044809.0133624970 steps=10000 RMS=  2.2239     Markov E=    -400.7329035     t=   565349.3
Qu     136948 E=     -400.5820271536 steps=  564 RMS= 0.94312E-03 Markov E=    -400.7329035     t=   565351.4
Qu     136949 E=     -402.7794190857 steps=  655 RMS= 0.88278E-03 Markov E=    -400.5820272     t=   565354.0
Qu     136950 E=     -396.5017791487 steps=  877 RMS= 0.61014E-03 Markov E=    -402.7794191     t=   565357.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     136951 E=     -395.6588963053 steps= 1201 RMS= 0.88382E-03 Markov E=    -402.7794191     t=   565363.4
Qu     136952 E=     -402.7793685906 steps=  371 RMS= 0.99099E-03 Markov E=    -402.7794191     t=   565364.4
Qu     136953 E=     -402.7806976741 steps=  526 RMS= 0.93409E-03 Markov E=    -402.7793686     t=   565366.3
Qu     136954 E=     -393.5362794825 steps=  588 RMS= 0.83097E-03 Markov E=    -402.7806977     t=   565368.6
Qu     136955 E=     -389.4846707815 steps=  728 RMS= 0.92509E-03 Markov E=    -402.7806977     t=   565371.3
Qu     136956 E=     -380.3787455691 steps=  685 RMS= 0.88693E-03 Markov E=    -402.7806977     t=   565373.9
Qu     136957 E=     6638.5697776002 steps=  974 RMS= 0.88761E-03 Markov E=    -402.7806977     t=   565378.1
Qu     136958 E=     -397.5456033530 steps=  434 RMS= 0.90549E-03 Markov E=    -402.7806977     t=   565379.5
Qu     136959 E=     -385.0303085868 steps=  782 RMS= 0.80061E-03 Markov E=    -402.7806977     t=   565382.7
WARNING - Quench  136960  did not converge
Qu     136960 E=  1068568.4698879230 steps=10000 RMS= 0.57620     Markov E=    -402.7806977     t=   565436.2
Qu     136961 E=     -399.4626537971 steps=  413 RMS= 0.71236E-03 Markov E=    -402.7806977     t=   565437.5
Qu     136962 E=     -393.0832368725 steps= 1065 RMS= 0.73763E-03 Markov E=    -402.7806977     t=   565442.3
Qu     136963 E=     -385.5772841013 steps=  629 RMS= 0.94088E-03 Markov E=    -402.7806977     t=   565444.6
Qu     136964 E=     -401.7874534455 steps=  875 RMS= 0.95519E-03 Markov E=    -402.7806977     t=   565448.3
Qu     136965 E=     -393.7477815314 steps=  563 RMS= 0.61258E-03 Markov E=    -402.7806977     t=   565450.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136966  did not converge
Qu     136966 E=     3314.1350604161 steps=  996 RMS=  108.33     Markov E=    -402.7806977     t=   565454.7
Qu     136967 E=     -383.1633039498 steps=  820 RMS= 0.77724E-03 Markov E=    -402.7806977     t=   565457.9
Qu     136968 E=     -402.7794031781 steps=  378 RMS= 0.95934E-03 Markov E=    -402.7806977     t=   565459.0
Qu     136969 E=     -400.7329166893 steps=  987 RMS= 0.79525E-03 Markov E=    -402.7794032     t=   565463.4
Qu     136970 E=     -387.1365838221 steps=  766 RMS= 0.72851E-03 Markov E=    -400.7329167     t=   565466.4
Qu     136971 E=     -389.7601526379 steps=  517 RMS= 0.95571E-03 Markov E=    -400.7329167     t=   565468.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  136972  did not converge
Qu     136972 E=   146689.0277089570 steps= 4349 RMS= 0.18485E-02 Markov E=    -400.7329167     t=   565492.0
Qu     136973 E=     -394.4722943987 steps=  608 RMS= 0.92496E-03 Markov E=    -400.7329167     t=   565494.4
Qu     136974 E=     -395.9084306611 steps=  509 RMS= 0.96462E-03 Markov E=    -400.7329167     t=   565496.2
Qu     136975 E=     -400.7753960223 steps=  813 RMS= 0.78350E-03 Markov E=    -400.7329167     t=   565499.6
Qu     136976 E=     -387.2519762531 steps=  732 RMS= 0.72380E-03 Markov E=    -400.7753960     t=   565502.4
Qu     136977 E=     -388.0439633992 steps=  973 RMS= 0.88707E-03 Markov E=    -400.7753960     t=   565506.4
Qu     136978 E=     -392.8338411036 steps=  962 RMS= 0.98124E-03 Markov E=    -400.7753960     t=   565510.5
Qu     136979 E=     -386.4577554900 steps=  564 RMS= 0.75096E-03 Markov E=    -400.7753960     t=   565512.4
Qu     136980 E=     -390.3899408087 steps=  763 RMS= 0.81876E-03 Markov E=    -400.7753960     t=   565515.4
Qu     136981 E=     -392.0597747269 steps=  784 RMS= 0.66178E-03 Markov E=    -400.7753960     t=   565518.6
Qu     136982 E=     -393.9657133128 steps=  654 RMS= 0.69257E-03 Markov E=    -400.7753960     t=   565521.2
Qu     136983 E=     -395.9687395880 steps=  473 RMS= 0.93494E-03 Markov E=    -400.7753960     t=   565522.7
Qu     136984 E=     -394.2027901467 steps=  535 RMS= 0.89576E-03 Markov E=    -400.7753960     t=   565524.5
Qu     136985 E=     -395.8760624260 steps=  688 RMS= 0.70666E-03 Markov E=    -400.7753960     t=   565527.2
Qu     136986 E=     -400.5070966347 steps=  666 RMS= 0.84570E-03 Markov E=    -400.7753960     t=   565529.6
Qu     136987 E=     -393.1967622841 steps= 1280 RMS= 0.61936E-03 Markov E=    -400.5070966     t=   565535.1
Qu     136988 E=     -391.9947174445 steps=  887 RMS= 0.96548E-03 Markov E=    -400.5070966     t=   565538.8
Qu     136989 E=     -371.7337385870 steps=  714 RMS= 0.91261E-03 Markov E=    -400.5070966     t=   565541.4
Qu     136990 E=     -395.5398064296 steps=  707 RMS= 0.98967E-03 Markov E=    -400.5070966     t=   565544.2
Qu     136991 E=     -403.1132099055 steps=  828 RMS= 0.49483E-03 Markov E=    -400.5070966     t=   565547.6
Qu     136992 E=     -402.4166082432 steps=  928 RMS= 0.84959E-03 Markov E=    -403.1132099     t=   565551.5
Qu     136993 E=     -399.8219776794 steps=  493 RMS= 0.99087E-03 Markov E=    -402.4166082     t=   565553.1
Qu     136994 E=     -396.8950383578 steps=  435 RMS= 0.97413E-03 Markov E=    -399.8219777     t=   565554.4
Qu     136995 E=     -398.3227964909 steps=  858 RMS= 0.86341E-03 Markov E=    -399.8219777     t=   565558.1
Qu     136996 E=     -389.1792825393 steps=  786 RMS= 0.78533E-03 Markov E=    -398.3227965     t=   565561.4
Qu     136997 E=     -398.0763552430 steps=  546 RMS= 0.99291E-03 Markov E=    -398.3227965     t=   565563.4
Qu     136998 E=     -395.5694431736 steps=  564 RMS= 0.96546E-03 Markov E=    -398.0763552     t=   565565.4
Qu     136999 E=     -388.8567946745 steps=  689 RMS= 0.80154E-03 Markov E=    -398.0763552     t=   565568.1
Qu     137000 E=     -398.0763640861 steps=  664 RMS= 0.98598E-03 Markov E=    -398.0763552     t=   565570.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     137001 E=     3289.7349507308 steps=  799 RMS= 0.76496E-03 Markov E=    -398.0763641     t=   565574.2
Qu     137002 E=     -395.1568394183 steps=  728 RMS= 0.93609E-03 Markov E=    -398.0763641     t=   565577.2
Qu     137003 E=     -395.7745021290 steps=  782 RMS= 0.75588E-03 Markov E=    -398.0763641     t=   565580.3
Qu     137004 E=     3267.3844046640 steps=  870 RMS= 0.98387E-03 Markov E=    -395.7745021     t=   565583.9
Qu     137005 E=     -396.0147072262 steps=  490 RMS= 0.77332E-03 Markov E=    -395.7745021     t=   565585.5
Qu     137006 E=     -395.4719065513 steps=  759 RMS= 0.97256E-03 Markov E=    -396.0147072     t=   565588.6
Qu     137007 E=     -385.7652341110 steps=  726 RMS= 0.85481E-03 Markov E=    -396.0147072     t=   565591.4
Qu     137008 E=     -396.3203364947 steps=  734 RMS= 0.81937E-03 Markov E=    -396.0147072     t=   565594.3
Qu     137009 E=     -398.8103016783 steps=  847 RMS= 0.59942E-03 Markov E=    -396.3203365     t=   565597.9
Qu     137010 E=     -389.5923121765 steps=  764 RMS= 0.95718E-03 Markov E=    -398.8103017     t=   565601.0
Qu     137011 E=     -394.2633053185 steps=  522 RMS= 0.71303E-03 Markov E=    -398.8103017     t=   565602.8
Qu     137012 E=     -395.5575984768 steps=  855 RMS= 0.68293E-03 Markov E=    -398.8103017     t=   565606.2
Qu     137013 E=     -398.3800189492 steps=  445 RMS= 0.93251E-03 Markov E=    -398.8103017     t=   565607.6
Qu     137014 E=     -396.1702847141 steps=  910 RMS= 0.97961E-03 Markov E=    -398.3800189     t=   565611.4
Qu     137015 E=     -392.6774692542 steps=  830 RMS= 0.67739E-03 Markov E=    -398.3800189     t=   565614.8
Qu     137016 E=     -398.4158338202 steps=  812 RMS= 0.74868E-03 Markov E=    -398.3800189     t=   565618.1
Qu     137017 E=     -390.7394770259 steps=  925 RMS= 0.90072E-03 Markov E=    -398.4158338     t=   565622.0
Qu     137018 E=     -398.3799870815 steps=  465 RMS= 0.80676E-03 Markov E=    -398.4158338     t=   565623.6
Qu     137019 E=     -398.9229867897 steps=  747 RMS= 0.84007E-03 Markov E=    -398.3799871     t=   565626.7
Qu     137020 E=     -396.2659736331 steps= 1073 RMS= 0.80296E-03 Markov E=    -398.9229868     t=   565631.4
Qu     137021 E=     -397.6493325856 steps=  749 RMS= 0.79291E-03 Markov E=    -398.9229868     t=   565634.4
Qu     137022 E=     1559.4093663510 steps=  748 RMS= 0.73540E-03 Markov E=    -398.9229868     t=   565637.4
Qu     137023 E=     -391.8759153591 steps=  586 RMS= 0.70487E-03 Markov E=    -398.9229868     t=   565639.6
Qu     137024 E=     -395.1268206442 steps=  436 RMS= 0.90081E-03 Markov E=    -398.9229868     t=   565640.9
Qu     137025 E=     -395.5267533468 steps=  584 RMS= 0.85799E-03 Markov E=    -398.9229868     t=   565643.0
Qu     137026 E=     -397.1054456529 steps=  690 RMS= 0.89330E-03 Markov E=    -398.9229868     t=   565645.7
Qu     137027 E=     -392.8178412976 steps=  763 RMS= 0.92089E-03 Markov E=    -397.1054457     t=   565648.8
Qu     137028 E=     -397.6512989063 steps=  753 RMS= 0.77984E-03 Markov E=    -397.1054457     t=   565651.9
Qu     137029 E=     -397.8354297562 steps=  720 RMS= 0.86154E-03 Markov E=    -397.6512989     t=   565654.8
Qu     137030 E=     -386.0542177436 steps=  787 RMS= 0.87417E-03 Markov E=    -397.8354298     t=   565658.0
Qu     137031 E=     -397.6478162316 steps= 1263 RMS= 0.86993E-03 Markov E=    -397.8354298     t=   565663.7
Qu     137032 E=     -401.6462966119 steps=  623 RMS= 0.81727E-03 Markov E=    -397.8354298     t=   565666.1
Qu     137033 E=     -398.7317315690 steps=  429 RMS= 0.92505E-03 Markov E=    -401.6462966     t=   565667.4
Qu     137034 E=     -401.1837751250 steps=  448 RMS= 0.99995E-03 Markov E=    -401.6462966     t=   565668.9
Qu     137035 E=     -388.1612899132 steps=  908 RMS= 0.98520E-03 Markov E=    -401.1837751     t=   565672.8
Qu     137036 E=     -400.1124522999 steps=  613 RMS= 0.95348E-03 Markov E=    -401.1837751     t=   565675.1
Qu     137037 E=     -393.4131354381 steps=  902 RMS= 0.88895E-03 Markov E=    -400.1124523     t=   565679.0
Qu     137038 E=     -393.1770576807 steps=  711 RMS= 0.60941E-03 Markov E=    -400.1124523     t=   565681.9
Qu     137039 E=     -362.5117939754 steps=  911 RMS= 0.73484E-03 Markov E=    -400.1124523     t=   565685.9
Qu     137040 E=     -382.0057597256 steps=  876 RMS= 0.98640E-03 Markov E=    -400.1124523     t=   565689.6
Qu     137041 E=     -400.1124490699 steps=  432 RMS= 0.93925E-03 Markov E=    -400.1124523     t=   565691.0
Qu     137042 E=     -402.8818563142 steps=  959 RMS= 0.50892E-03 Markov E=    -400.1124491     t=   565695.1
Qu     137043 E=     -390.1105449177 steps=  537 RMS= 0.88162E-03 Markov E=    -402.8818563     t=   565697.0
Qu     137044 E=     -392.0331537666 steps=  843 RMS= 0.65693E-03 Markov E=    -402.8818563     t=   565700.3
Qu     137045 E=     -400.6156196222 steps=  715 RMS= 0.77473E-03 Markov E=    -402.8818563     t=   565703.1
Qu     137046 E=     -396.5852513233 steps=  546 RMS= 0.93531E-03 Markov E=    -402.8818563     t=   565705.1
Qu     137047 E=     -400.2034546954 steps= 1433 RMS= 0.96003E-03 Markov E=    -402.8818563     t=   565711.6
Qu     137048 E=     -400.2035946121 steps=  442 RMS= 0.92529E-03 Markov E=    -400.2034547     t=   565713.0
Qu     137049 E=     -397.1789179684 steps=  837 RMS= 0.65077E-03 Markov E=    -400.2035946     t=   565716.5
Qu     137050 E=     -395.4985289449 steps=  552 RMS= 0.81001E-03 Markov E=    -400.2035946     t=   565718.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     137051 E=     -393.9591677962 steps=  583 RMS= 0.97623E-03 Markov E=    -400.2035946     t=   565720.6
Qu     137052 E=     -397.5942665322 steps=  592 RMS= 0.95309E-03 Markov E=    -400.2035946     t=   565722.8
Qu     137053 E=     -399.3245528768 steps=  866 RMS= 0.96820E-03 Markov E=    -400.2035946     t=   565726.6
Qu     137054 E=     -395.8930341076 steps= 1181 RMS= 0.96065E-03 Markov E=    -400.2035946     t=   565732.2
Qu     137055 E=     -393.3930464098 steps=  848 RMS= 0.89354E-03 Markov E=    -400.2035946     t=   565735.8
Qu     137056 E=     -400.2036132150 steps=  516 RMS= 0.87052E-03 Markov E=    -400.2035946     t=   565737.6
Qu     137057 E=     -388.3820383285 steps=  726 RMS= 0.64681E-03 Markov E=    -400.2036132     t=   565740.5
Qu     137058 E=   148729.1196401469 steps= 6010 RMS= 0.64271E-03 Markov E=    -400.2036132     t=   565773.2
Qu     137059 E=     -372.3108914599 steps=  910 RMS= 0.97217E-03 Markov E=    -400.2036132     t=   565777.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137060  did not converge
Qu     137060 E=   600624.6793362801 steps= 7272 RMS= 0.39171E-02 Markov E=    -400.2036132     t=   565817.2
Qu     137061 E=     -397.0156536741 steps=  714 RMS= 0.92092E-03 Markov E=    -400.2036132     t=   565820.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137062  did not converge
Qu     137062 E=   600634.5195748234 steps= 6839 RMS= 0.21359E-01 Markov E=    -400.2036132     t=   565857.8
Qu     137063 E=     -384.8791502685 steps=  795 RMS= 0.93461E-03 Markov E=    -400.2036132     t=   565861.1
Qu     137064 E=     -394.3030193478 steps=  821 RMS= 0.63986E-03 Markov E=    -400.2036132     t=   565864.7
Qu     137065 E=     -400.2972186671 steps=  683 RMS= 0.88005E-03 Markov E=    -400.2036132     t=   565867.4
Qu     137066 E=     -388.2075870403 steps=  614 RMS= 0.81009E-03 Markov E=    -400.2972187     t=   565869.7
Qu     137067 E=     -395.5687014116 steps=  807 RMS= 0.35684E-03 Markov E=    -400.2972187     t=   565873.1
Qu     137068 E=   147583.9505192996 steps= 3927 RMS= 0.73848E-03 Markov E=    -400.2972187     t=   565893.8
Qu     137069 E=     2067.2142323194 steps=  608 RMS= 0.79430E-03 Markov E=    -400.2972187     t=   565896.1
Qu     137070 E=     -386.2775029220 steps= 1075 RMS= 0.74142E-03 Markov E=    -400.2972187     t=   565900.8
Qu     137071 E=     -400.2066177565 steps=  782 RMS= 0.68525E-03 Markov E=    -400.2972187     t=   565904.0
Qu     137072 E=     -398.2548436169 steps=  949 RMS= 0.91994E-03 Markov E=    -400.2066178     t=   565908.2
Qu     137073 E=     -392.2278760055 steps=  738 RMS= 0.89002E-03 Markov E=    -400.2066178     t=   565911.1
Qu     137074 E=     -399.3597579285 steps=  868 RMS= 0.98143E-03 Markov E=    -400.2066178     t=   565914.7
Qu     137075 E=     -399.4297073457 steps=  445 RMS= 0.97456E-03 Markov E=    -399.3597579     t=   565916.1
Qu     137076 E=     -385.3180911809 steps=  812 RMS= 0.92784E-03 Markov E=    -399.4297073     t=   565919.5
Qu     137077 E=     -388.8114642947 steps=  551 RMS= 0.99894E-03 Markov E=    -399.4297073     t=   565921.4
Qu     137078 E=     -388.5665189595 steps=  695 RMS= 0.99205E-03 Markov E=    -399.4297073     t=   565924.2
Qu     137079 E=     -395.0942068944 steps=  678 RMS= 0.98534E-03 Markov E=    -399.4297073     t=   565926.8
Qu     137080 E=     -387.4970386332 steps=  903 RMS= 0.90418E-03 Markov E=    -399.4297073     t=   565930.6
Qu     137081 E=     -381.2814750097 steps= 1375 RMS= 0.83671E-03 Markov E=    -399.4297073     t=   565936.5
Qu     137082 E=     -390.2804378674 steps=  627 RMS= 0.75157E-03 Markov E=    -399.4297073     t=   565938.8
Qu     137083 E=     -392.6419519389 steps=  500 RMS= 0.76943E-03 Markov E=    -399.4297073     t=   565940.5
Qu     137084 E=     -382.0152829968 steps=  725 RMS= 0.95249E-03 Markov E=    -399.4297073     t=   565943.4
Qu     137085 E=     -392.2067731904 steps=  586 RMS= 0.99711E-03 Markov E=    -399.4297073     t=   565945.5
Qu     137086 E=     -398.6296879676 steps=  690 RMS= 0.76744E-03 Markov E=    -399.4297073     t=   565948.2
Qu     137087 E=     -385.6366547983 steps=  912 RMS= 0.95395E-03 Markov E=    -398.6296880     t=   565951.9
Qu     137088 E=     3280.7223864185 steps=  755 RMS= 0.73623E-03 Markov E=    -398.6296880     t=   565955.0
Qu     137089 E=     -397.4553663511 steps=  578 RMS= 0.91291E-03 Markov E=    -398.6296880     t=   565957.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137090  did not converge
Qu     137090 E=     -374.9942655299 steps=  995 RMS= 0.93211E-01 Markov E=    -398.6296880     t=   565961.6
Qu     137091 E=     -399.8585586485 steps=  788 RMS= 0.82533E-03 Markov E=    -398.6296880     t=   565964.7
Qu     137092 E=     -400.7246278274 steps=  413 RMS= 0.98852E-03 Markov E=    -399.8585586     t=   565966.1
Qu     137093 E=     -397.3322631716 steps=  585 RMS= 0.87747E-03 Markov E=    -400.7246278     t=   565968.2
Qu     137094 E=     -390.1169049526 steps=  731 RMS= 0.84935E-03 Markov E=    -400.7246278     t=   565971.1
Qu     137095 E=     -394.0618057045 steps=  727 RMS= 0.74889E-03 Markov E=    -400.7246278     t=   565974.1
Qu     137096 E=     -382.4405376303 steps=  617 RMS= 0.97858E-03 Markov E=    -400.7246278     t=   565976.3
Qu     137097 E=     -398.6037156687 steps=  543 RMS= 0.89126E-03 Markov E=    -400.7246278     t=   565978.2
Qu     137098 E=     -398.6056088649 steps=  843 RMS= 0.58867E-03 Markov E=    -400.7246278     t=   565981.7
Qu     137099 E=     -400.1212240070 steps=  598 RMS= 0.88818E-03 Markov E=    -400.7246278     t=   565983.9
Qu     137100 E=     -400.1211625494 steps=  420 RMS= 0.85454E-03 Markov E=    -400.1212240     t=   565985.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     137101 E=     -393.4969012421 steps=  978 RMS= 0.92782E-03 Markov E=    -400.1211625     t=   565989.5
Qu     137102 E=     -400.1211679001 steps=  663 RMS= 0.95149E-03 Markov E=    -400.1211625     t=   565992.2
Qu     137103 E=     -396.7097118138 steps=  881 RMS= 0.91011E-03 Markov E=    -400.1211679     t=   565996.0
Qu     137104 E=     -400.1212762026 steps=  750 RMS= 0.99054E-03 Markov E=    -400.1211679     t=   565999.1
Qu     137105 E=     -399.5736564397 steps=  579 RMS= 0.89394E-03 Markov E=    -400.1212762     t=   566001.2
Qu     137106 E=     -399.5736246289 steps=  519 RMS= 0.98237E-03 Markov E=    -399.5736564     t=   566003.0
Qu     137107 E=     -398.7500871808 steps=  582 RMS= 0.96235E-03 Markov E=    -399.5736246     t=   566005.2
Qu     137108 E=     -397.7160005136 steps=  681 RMS= 0.80812E-03 Markov E=    -398.7500872     t=   566007.9
Qu     137109 E=     -397.1800719387 steps=  619 RMS= 0.79920E-03 Markov E=    -397.7160005     t=   566010.2
Qu     137110 E=     -398.7501034437 steps=  611 RMS= 0.75236E-03 Markov E=    -397.7160005     t=   566012.5
Qu     137111 E=     -398.7500871148 steps=  497 RMS= 0.94732E-03 Markov E=    -398.7501034     t=   566014.2
Qu     137112 E=     -390.0326725596 steps=  674 RMS= 0.92612E-03 Markov E=    -398.7500871     t=   566016.8
Qu     137113 E=     -374.5886494052 steps=  882 RMS= 0.91117E-03 Markov E=    -398.7500871     t=   566020.5
Qu     137114 E=   147127.4828416040 steps= 4715 RMS= 0.74689E-03 Markov E=    -398.7500871     t=   566046.3
Qu     137115 E=     -377.5554958087 steps=  842 RMS= 0.67329E-03 Markov E=    -398.7500871     t=   566049.6
Qu     137116 E=     -389.5989125937 steps=  957 RMS= 0.69856E-03 Markov E=    -398.7500871     t=   566053.8
Qu     137117 E=     -398.7500869237 steps=  675 RMS= 0.86750E-03 Markov E=    -398.7500871     t=   566056.5
Qu     137118 E=     -385.8375010730 steps=  823 RMS= 0.77538E-03 Markov E=    -398.7500869     t=   566059.9
Qu     137119 E=     -395.5738931000 steps=  577 RMS= 0.99673E-03 Markov E=    -398.7500869     t=   566062.0
Qu     137120 E=     -398.7519336060 steps=  772 RMS= 0.84893E-03 Markov E=    -398.7500869     t=   566065.2
Qu     137121 E=   148307.8126286179 steps= 4593 RMS= 0.65401E-03 Markov E=    -398.7519336     t=   566090.1
Qu     137122 E=     -392.2728555516 steps=  519 RMS= 0.96798E-03 Markov E=    -398.7519336     t=   566091.9
Qu     137123 E=     -394.2528348860 steps=  936 RMS= 0.72493E-03 Markov E=    -398.7519336     t=   566096.0
Qu     137124 E=     -384.8304585762 steps=  594 RMS= 0.97083E-03 Markov E=    -398.7519336     t=   566098.3
Qu     137125 E=     -390.5843884442 steps= 1035 RMS= 0.86737E-03 Markov E=    -398.7519336     t=   566103.0
Qu     137126 E=     -386.2774551905 steps=  786 RMS= 0.74716E-03 Markov E=    -398.7519336     t=   566106.2
Qu     137127 E=     -395.7816992321 steps=  472 RMS= 0.82845E-03 Markov E=    -398.7519336     t=   566107.8
Qu     137128 E=     -386.1392175580 steps=  655 RMS= 0.89895E-03 Markov E=    -398.7519336     t=   566110.3
Qu     137129 E=     -383.1449320356 steps=  631 RMS= 0.96482E-03 Markov E=    -398.7519336     t=   566112.8
Qu     137130 E=     -393.9758388984 steps=  850 RMS= 0.93220E-03 Markov E=    -398.7519336     t=   566116.6
Qu     137131 E=     -398.3316225347 steps=  607 RMS= 0.90213E-03 Markov E=    -398.7519336     t=   566119.0
WARNING - Quench  137132  did not converge
Qu     137132 E=  1674834.3866986130 steps=10000 RMS=  1.8469     Markov E=    -398.3316225     t=   566173.3
Qu     137133 E=     -398.3316245095 steps=  622 RMS= 0.92420E-03 Markov E=    -398.3316225     t=   566175.7
Qu     137134 E=     -394.4305838948 steps=  705 RMS= 0.65888E-03 Markov E=    -398.3316245     t=   566178.6
Qu     137135 E=     -388.1781665308 steps=  631 RMS= 0.89356E-03 Markov E=    -398.3316245     t=   566181.1
Qu     137136 E=     -385.1036040925 steps=  774 RMS= 0.93533E-03 Markov E=    -398.3316245     t=   566184.1
Qu     137137 E=     -377.2287868477 steps=  695 RMS= 0.90436E-03 Markov E=    -398.3316245     t=   566186.7
Qu     137138 E=     -398.5419798652 steps=  710 RMS= 0.80059E-03 Markov E=    -398.3316245     t=   566189.7
Qu     137139 E=     -384.2810160833 steps=  815 RMS= 0.97380E-03 Markov E=    -398.5419799     t=   566193.4
Qu     137140 E=     -396.1783047657 steps=  763 RMS= 0.88943E-03 Markov E=    -398.5419799     t=   566196.6
Qu     137141 E=     -379.7080711576 steps=  507 RMS= 0.96391E-03 Markov E=    -398.5419799     t=   566198.5
Qu     137142 E=     -386.9176316257 steps=  717 RMS= 0.94811E-03 Markov E=    -398.5419799     t=   566201.4
Qu     137143 E=   161125.0044387480 steps= 5355 RMS= 0.66342E-03 Markov E=    -398.5419799     t=   566230.7
Qu     137144 E=     -365.5444073280 steps=  795 RMS= 0.50724E-03 Markov E=    -398.5419799     t=   566233.8
Qu     137145 E=     -364.7040779019 steps=  785 RMS= 0.63051E-03 Markov E=    -398.5419799     t=   566237.0
Qu     137146 E=     -398.5536353140 steps=  784 RMS= 0.93293E-03 Markov E=    -398.5419799     t=   566240.2
Qu     137147 E=     -392.3152792984 steps=  413 RMS= 0.93041E-03 Markov E=    -398.5536353     t=   566241.5
Qu     137148 E=     -398.5435833990 steps=  609 RMS= 0.89997E-03 Markov E=    -398.5536353     t=   566243.8
Qu     137149 E=     -398.5420807091 steps=  655 RMS= 0.90101E-03 Markov E=    -398.5435834     t=   566246.3
Qu     137150 E=     -389.5684059906 steps=  760 RMS= 0.93455E-03 Markov E=    -398.5420807     t=   566249.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     137151 E=     -393.0762514843 steps=  512 RMS= 0.76747E-03 Markov E=    -398.5420807     t=   566251.2
Qu     137152 E=     -386.5507661774 steps=  579 RMS= 0.70582E-03 Markov E=    -398.5420807     t=   566253.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137153  did not converge
Qu     137153 E=   405180.6682495820 steps= 9829 RMS= 0.14766E-01 Markov E=    -398.5420807     t=   566307.0
Qu     137154 E=     -376.3175560830 steps=  998 RMS= 0.94201E-03 Markov E=    -398.5420807     t=   566311.4
Qu     137155 E=     -396.7249306841 steps=  581 RMS= 0.80207E-03 Markov E=    -398.5420807     t=   566313.5
Qu     137156 E=     -388.6468481205 steps=  907 RMS= 0.79224E-03 Markov E=    -398.5420807     t=   566317.4
Qu     137157 E=     -398.3316020641 steps=  313 RMS= 0.99072E-03 Markov E=    -398.5420807     t=   566318.3
WARNING - Quench  137158  did not converge
Qu     137158 E=   403906.0144495650 steps=10000 RMS= 0.23706E-01 Markov E=    -398.3316021     t=   566372.3
Qu     137159 E=     -384.7172944549 steps=  547 RMS= 0.88989E-03 Markov E=    -398.3316021     t=   566374.2
Qu     137160 E=     -392.7477422705 steps=  796 RMS= 0.95991E-03 Markov E=    -398.3316021     t=   566377.5
Qu     137161 E=     -385.1064242602 steps=  847 RMS= 0.69586E-03 Markov E=    -398.3316021     t=   566380.9
Qu     137162 E=     -384.7571940920 steps= 1019 RMS= 0.82672E-03 Markov E=    -398.3316021     t=   566385.3
Qu     137163 E=     -398.3315958179 steps=  698 RMS= 0.95499E-03 Markov E=    -398.3316021     t=   566388.2
Qu     137164 E=     -395.2771830527 steps=  758 RMS= 0.82835E-03 Markov E=    -398.3315958     t=   566391.3
Qu     137165 E=     -398.3316077337 steps=  409 RMS= 0.80591E-03 Markov E=    -398.3315958     t=   566392.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137166  did not converge
Qu     137166 E= 29778214.2973392300 steps= 3663 RMS=  3.4493     Markov E=    -398.3316077     t=   566411.2
Qu     137167 E=     -386.3931943618 steps= 1061 RMS= 0.66978E-03 Markov E=    -398.3316077     t=   566415.8
Qu     137168 E=     -382.8342092668 steps=  761 RMS= 0.84413E-03 Markov E=    -398.3316077     t=   566419.0
Qu     137169 E=     -389.2656061535 steps=  921 RMS= 0.91200E-03 Markov E=    -398.3316077     t=   566423.0
Qu     137170 E=     -396.6923659994 steps=  477 RMS= 0.80525E-03 Markov E=    -398.3316077     t=   566424.6
WARNING - Quench  137171  did not converge
Qu     137171 E=  1338215.5979237360 steps=10000 RMS= 0.98188     Markov E=    -398.3316077     t=   566479.2
Qu     137172 E=     -385.7134091098 steps=  474 RMS= 0.89896E-03 Markov E=    -398.3316077     t=   566480.7
Qu     137173 E=     -398.3316234358 steps=  711 RMS= 0.87933E-03 Markov E=    -398.3316077     t=   566483.7
WARNING - Quench  137174  did not converge
Qu     137174 E=   606047.9832154274 steps=10000 RMS=  3.4391     Markov E=    -398.3316234     t=   566538.5
Qu     137175 E=     -385.2032341221 steps=  780 RMS= 0.99935E-03 Markov E=    -398.3316234     t=   566541.8
Qu     137176 E=     2111.7931626376 steps=  954 RMS= 0.63649E-03 Markov E=    -398.3316234     t=   566546.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137177  did not converge
Qu     137177 E=   148774.0653571518 steps= 4567 RMS= 0.53250E-02 Markov E=    -398.3316234     t=   566570.3
Qu     137178 E=     -393.9339421128 steps=  864 RMS= 0.81811E-03 Markov E=    -398.3316234     t=   566573.9
Qu     137179 E=     -385.4547169976 steps=  854 RMS= 0.99901E-03 Markov E=    -398.3316234     t=   566577.5
Qu     137180 E=     -385.7816213393 steps=  682 RMS= 0.91850E-03 Markov E=    -398.3316234     t=   566580.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137181  did not converge
Qu     137181 E=     -390.9368732502 steps=  984 RMS= 0.63895E-01 Markov E=    -398.3316234     t=   566584.6
WARNING - Quench  137182  did not converge
Qu     137182 E=  1256600.8041441640 steps=10000 RMS=  9.8479     Markov E=    -398.3316234     t=   566639.7
Qu     137183 E=     -398.9335232390 steps=  948 RMS= 0.94442E-03 Markov E=    -398.3316234     t=   566644.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137184  did not converge
Qu     137184 E=     1569.7918957162 steps=  249 RMS=  18815.     Markov E=    -398.9335232     t=   566647.7
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     137185 E=     -386.4270709910 steps=  542 RMS= 0.96648E-03 Markov E=    -398.9335232     t=   566649.8
Qu     137186 E=     -384.2637328165 steps=  869 RMS= 0.86889E-03 Markov E=    -398.9335232     t=   566653.6
Qu     137187 E=     -398.3316033191 steps=  382 RMS= 0.92089E-03 Markov E=    -398.9335232     t=   566654.7
Qu     137188 E=     -394.8609499704 steps=  898 RMS= 0.85109E-03 Markov E=    -398.3316033     t=   566658.6
Qu     137189 E=     -383.9859419553 steps= 1091 RMS= 0.82077E-03 Markov E=    -398.3316033     t=   566663.5
Qu     137190 E=     -382.2249565081 steps=  740 RMS= 0.77882E-03 Markov E=    -398.3316033     t=   566666.4
Qu     137191 E=     -397.6356127026 steps=  573 RMS= 0.90853E-03 Markov E=    -398.3316033     t=   566668.6
Qu     137192 E=     -389.4644837517 steps=  508 RMS= 0.97965E-03 Markov E=    -398.3316033     t=   566670.4
Qu     137193 E=     -398.3315092585 steps=  373 RMS= 0.95417E-03 Markov E=    -398.3316033     t=   566671.5
Qu     137194 E=     -398.7209337157 steps=  569 RMS= 0.80594E-03 Markov E=    -398.3315093     t=   566673.6
Qu     137195 E=     -384.7461200880 steps=  798 RMS= 0.99572E-03 Markov E=    -398.7209337     t=   566676.9
Qu     137196 E=     -392.8547715205 steps=  831 RMS= 0.79927E-03 Markov E=    -398.7209337     t=   566680.2
Qu     137197 E=     -390.2125012163 steps=  509 RMS= 0.90776E-03 Markov E=    -398.7209337     t=   566682.0
Qu     137198 E=     -398.6096888844 steps= 1076 RMS= 0.96847E-03 Markov E=    -398.7209337     t=   566686.9
WARNING - Quench  137199  did not converge
Qu     137199 E=   947809.6976246766 steps=10000 RMS= 0.71923     Markov E=    -398.6096889     t=   566741.8
Qu     137200 E=     -390.9883975219 steps=  841 RMS= 0.85784E-03 Markov E=    -398.6096889     t=   566745.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     137201 E=     -386.7690757737 steps=  683 RMS= 0.93057E-03 Markov E=    -398.6096889     t=   566748.3
Qu     137202 E=     -396.8338018747 steps= 1246 RMS= 0.93523E-03 Markov E=    -398.6096889     t=   566754.2
Qu     137203 E=     -396.8337761828 steps=  448 RMS= 0.66135E-03 Markov E=    -396.8338019     t=   566755.6
Qu     137204 E=     -377.7563386206 steps=  684 RMS= 0.92519E-03 Markov E=    -396.8337762     t=   566758.4
Qu     137205 E=     -386.4240373495 steps=  685 RMS= 0.87074E-03 Markov E=    -396.8337762     t=   566761.1
Qu     137206 E=     -396.7592984671 steps=  577 RMS= 0.67864E-03 Markov E=    -396.8337762     t=   566763.3
WARNING - Quench  137207  did not converge
Qu     137207 E=   973197.7727619549 steps=10000 RMS=  1.5892     Markov E=    -396.7592985     t=   566815.7
Qu     137208 E=     -396.7590793742 steps=  431 RMS= 0.95841E-03 Markov E=    -396.7592985     t=   566817.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137209  did not converge
Qu     137209 E=      944.5181888471 steps=  110 RMS=  9758.7     Markov E=    -396.7590794     t=   566818.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP  11 in SEG  1 has failed the amide bond check with angle83.572 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137210  did not converge
Qu     137210 E=   429079.4002311389 steps= 6757 RMS= 0.58031E-02 Markov E=    -396.7590794     t=   566854.3
Qu     137211 E=     -392.2067492526 steps=  490 RMS= 0.92709E-03 Markov E=    -396.7590794     t=   566856.0
Qu     137212 E=     -388.5682558197 steps=  817 RMS= 0.92356E-03 Markov E=    -396.7590794     t=   566859.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137213  did not converge
Qu     137213 E=  1217377.7472459400 steps=  229 RMS=  279.16     Markov E=    -396.7590794     t=   566861.2
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     137214 E=     -397.7505485135 steps=  524 RMS= 0.82133E-03 Markov E=    -396.7590794     t=   566863.0
Qu     137215 E=     -380.4213409748 steps=  951 RMS= 0.80195E-03 Markov E=    -397.7505485     t=   566867.2
Qu     137216 E=     -398.5307092005 steps=  486 RMS= 0.98086E-03 Markov E=    -397.7505485     t=   566868.9
Qu     137217 E=     -398.5307296458 steps=  474 RMS= 0.97544E-03 Markov E=    -398.5307092     t=   566870.5
Qu     137218 E=     -385.6347048209 steps=  700 RMS= 0.94016E-03 Markov E=    -398.5307296     t=   566873.2
Qu     137219 E=     -385.3880032694 steps=  492 RMS= 0.95284E-03 Markov E=    -398.5307296     t=   566874.9
Qu     137220 E=     -382.3183770199 steps=  737 RMS= 0.94338E-03 Markov E=    -398.5307296     t=   566877.9
Qu     137221 E=     -397.7109443119 steps=  503 RMS= 0.85957E-03 Markov E=    -398.5307296     t=   566879.6
Qu     137222 E=     -362.5531506198 steps=  934 RMS= 0.57620E-03 Markov E=    -397.7109443     t=   566883.6
Qu     137223 E=     -376.0081105660 steps=  622 RMS= 0.75071E-03 Markov E=    -397.7109443     t=   566886.0
Qu     137224 E=     -397.7109558772 steps=  416 RMS= 0.93238E-03 Markov E=    -397.7109443     t=   566887.2
Qu     137225 E=     -397.9569282028 steps=  463 RMS= 0.90028E-03 Markov E=    -397.7109559     t=   566888.7
WARNING - Quench  137226  did not converge
Qu     137226 E=   970132.3856980276 steps=10000 RMS= 0.25788     Markov E=    -397.9569282     t=   566944.3
Qu     137227 E=     -394.7454078920 steps=  453 RMS= 0.80333E-03 Markov E=    -397.9569282     t=   566945.8
Qu     137228 E=     -392.0962690134 steps=  498 RMS= 0.74060E-03 Markov E=    -397.9569282     t=   566947.5
newres> Moving current best minimum to position      6 in the AVOID list E=    -407.3788563    
newres> Energy has not improved since step   132227 - perturbing
newres> Reseeding via a short high temperature MD run
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137228  did not converge
newres> Quench from reseeded geometry failed - try again
newres> Running high temperature MD
Qu     137229 E=     -375.1638372693 steps=  783 RMS= 0.87786E-03 Markov E=    -386.9343430     t=   566953.8
Qu     137230 E=     -374.7652918782 steps=  499 RMS= 0.80147E-03 Markov E=    -386.9343430     t=   566955.4
Qu     137231 E=     -368.8968744632 steps=  733 RMS= 0.79767E-03 Markov E=    -386.9343430     t=   566958.4
WARNING - Quench  137232  did not converge
Qu     137232 E=   933473.7844594729 steps=10000 RMS=  10.552     Markov E=    -386.9343430     t=   567013.0
Qu     137233 E=     -386.9343535368 steps=  689 RMS= 0.70407E-03 Markov E=    -386.9343430     t=   567015.9
Qu     137234 E=     -392.1295766855 steps=  536 RMS= 0.84238E-03 Markov E=    -386.9343535     t=   567017.8
Qu     137235 E=     -387.5759840917 steps=  775 RMS= 0.94104E-03 Markov E=    -392.1295767     t=   567021.1
WARNING - Quench  137236  did not converge
Qu     137236 E=   970134.6443781622 steps=10000 RMS=  4.8423     Markov E=    -392.1295767     t=   567073.7
Qu     137237 E=     -385.4313001710 steps=  828 RMS= 0.78449E-03 Markov E=    -392.1295767     t=   567077.1
Qu     137238 E=     -394.2802554955 steps=  645 RMS= 0.79959E-03 Markov E=    -392.1295767     t=   567079.7
Qu     137239 E=     -394.4448317126 steps=  932 RMS= 0.95885E-03 Markov E=    -394.2802555     t=   567083.8
Qu     137240 E=     -388.1538068839 steps=  791 RMS= 0.95401E-03 Markov E=    -394.4448317     t=   567087.1
Qu     137241 E=     -390.7695613908 steps=  701 RMS= 0.62223E-03 Markov E=    -394.4448317     t=   567089.9
Qu     137242 E=     -394.2269315004 steps=  509 RMS= 0.88079E-03 Markov E=    -394.4448317     t=   567091.7
Qu     137243 E=     -395.8746470930 steps=  935 RMS= 0.59761E-03 Markov E=    -394.2269315     t=   567095.9
Qu     137244 E=     -395.7142317967 steps=  502 RMS= 0.88447E-03 Markov E=    -395.8746471     t=   567097.6
Qu     137245 E=     -391.4615267746 steps= 1101 RMS= 0.42461E-03 Markov E=    -395.7142318     t=   567102.6
Qu     137246 E=     -389.1470153104 steps=  860 RMS= 0.88476E-03 Markov E=    -395.7142318     t=   567106.1
Qu     137247 E=     -394.8631506041 steps=  504 RMS= 0.95414E-03 Markov E=    -395.7142318     t=   567107.8
Qu     137248 E=     -394.8632072445 steps=  330 RMS= 0.93530E-03 Markov E=    -394.8631506     t=   567108.7
Qu     137249 E=     3284.3007478799 steps=  683 RMS= 0.85058E-03 Markov E=    -394.8632072     t=   567111.4
Qu     137250 E=     -381.8388434807 steps=  830 RMS= 0.59915E-03 Markov E=    -394.8632072     t=   567114.8
Acceptance ratio for previous     50 steps=  0.4348  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     137251 E=     -381.7584262561 steps=  904 RMS= 0.77968E-03 Markov E=    -394.8632072     t=   567118.6
Qu     137252 E=     -386.7512751621 steps=  701 RMS= 0.97875E-03 Markov E=    -394.8632072     t=   567121.3
Qu     137253 E=     -390.0956553972 steps=  817 RMS= 0.92041E-03 Markov E=    -394.8632072     t=   567124.6
Qu     137254 E=     -392.9700776108 steps=  708 RMS= 0.99301E-03 Markov E=    -394.8632072     t=   567127.4
Qu     137255 E=     -390.9419165521 steps=  863 RMS= 0.94071E-03 Markov E=    -394.8632072     t=   567131.0
Qu     137256 E=     3315.3982358223 steps=  594 RMS= 0.94907E-03 Markov E=    -394.8632072     t=   567133.1
Qu     137257 E=     -396.0837278563 steps=  591 RMS= 0.95058E-03 Markov E=    -394.8632072     t=   567135.3
Qu     137258 E=     -391.0750909099 steps=  971 RMS= 0.78391E-03 Markov E=    -396.0837279     t=   567139.4
Qu     137259 E=     -396.0837097818 steps=  527 RMS= 0.88117E-03 Markov E=    -396.0837279     t=   567141.3
Qu     137260 E=     -395.1230471235 steps=  477 RMS= 0.77634E-03 Markov E=    -396.0837098     t=   567142.8
Qu     137261 E=     -395.1303444441 steps=  702 RMS= 0.91051E-03 Markov E=    -395.1230471     t=   567145.6
Qu     137262 E=     -385.9988156110 steps=  725 RMS= 0.87926E-03 Markov E=    -395.1303444     t=   567148.5
Qu     137263 E=     -385.0641827952 steps=  601 RMS= 0.81528E-03 Markov E=    -395.1303444     t=   567150.7
Qu     137264 E=     -396.0011930360 steps=  792 RMS= 0.82278E-03 Markov E=    -395.1303444     t=   567154.0
Qu     137265 E=     -384.2584496997 steps=  857 RMS= 0.96517E-03 Markov E=    -396.0011930     t=   567157.5
Qu     137266 E=     -395.5876185894 steps=  758 RMS= 0.75767E-03 Markov E=    -396.0011930     t=   567160.5
Qu     137267 E=     2101.1642397629 steps=  575 RMS= 0.98210E-03 Markov E=    -395.5876186     t=   567162.6
Qu     137268 E=     -396.2897678397 steps=  560 RMS= 0.83506E-03 Markov E=    -395.5876186     t=   567164.7
WARNING - Quench  137269  did not converge
Qu     137269 E=  1032275.3466875160 steps=10000 RMS=  3.6602     Markov E=    -396.2897678     t=   567219.3
Qu     137270 E=     -398.6380674805 steps= 1040 RMS= 0.99521E-03 Markov E=    -396.2897678     t=   567223.9
Qu     137271 E=     -398.6279322394 steps=  716 RMS= 0.89511E-03 Markov E=    -398.6380675     t=   567226.7
Qu     137272 E=     -395.2008233741 steps=  531 RMS= 0.94478E-03 Markov E=    -398.6279322     t=   567228.5
Qu     137273 E=     -393.6814232489 steps=  469 RMS= 0.96664E-03 Markov E=    -398.6279322     t=   567230.1
Qu     137274 E=     -386.7572281199 steps=  777 RMS= 0.99520E-03 Markov E=    -398.6279322     t=   567233.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137275  did not converge
Qu     137275 E=   405164.5664594421 steps= 4387 RMS= 0.43963E-02 Markov E=    -398.6279322     t=   567257.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137276  did not converge
Qu     137276 E=  1064225.5179116130 steps= 8176 RMS= 0.11261E-01 Markov E=    -398.6279322     t=   567302.9
Qu     137277 E=     -389.4246792745 steps=  624 RMS= 0.87447E-03 Markov E=    -398.6279322     t=   567305.3
Qu     137278 E=     -386.8389177469 steps=  885 RMS= 0.67669E-03 Markov E=    -398.6279322     t=   567308.8
Qu     137279 E=     -398.3819844229 steps=  673 RMS= 0.73739E-03 Markov E=    -398.6279322     t=   567311.4
Qu     137280 E=     -398.3216071611 steps=  777 RMS= 0.90546E-03 Markov E=    -398.3819844     t=   567314.6
Qu     137281 E=     -384.8231845109 steps=  962 RMS= 0.92625E-03 Markov E=    -398.3216072     t=   567318.7
WARNING - Quench  137282  did not converge
Qu     137282 E=   979082.2265334764 steps=10000 RMS=  2.1707     Markov E=    -398.3216072     t=   567373.8
Qu     137283 E=     -396.2639643313 steps=  595 RMS= 0.71857E-03 Markov E=    -398.3216072     t=   567376.0
Qu     137284 E=     -382.8700613171 steps=  872 RMS= 0.67973E-03 Markov E=    -396.2639643     t=   567379.6
Qu     137285 E=     -390.6195663597 steps=  735 RMS= 0.88730E-03 Markov E=    -396.2639643     t=   567382.4
Qu     137286 E=     -391.0780685612 steps=  779 RMS= 0.86673E-03 Markov E=    -396.2639643     t=   567385.4
Qu     137287 E=     -396.2639763423 steps=  778 RMS= 0.77841E-03 Markov E=    -396.2639643     t=   567388.7
Qu     137288 E=     -389.9773373181 steps=  699 RMS= 0.85433E-03 Markov E=    -396.2639763     t=   567391.5
Qu     137289 E=     -396.2638882515 steps=  577 RMS= 0.92658E-03 Markov E=    -396.2639763     t=   567393.5
Qu     137290 E=     -396.2639496642 steps=  477 RMS= 0.75136E-03 Markov E=    -396.2638883     t=   567395.1
Qu     137291 E=     -389.6215841302 steps=  671 RMS= 0.95772E-03 Markov E=    -396.2639497     t=   567397.5
Qu     137292 E=     -390.6828718479 steps=  961 RMS= 0.65597E-03 Markov E=    -396.2639497     t=   567401.6
Qu     137293 E=     -392.0736644439 steps=  695 RMS= 0.71713E-03 Markov E=    -396.2639497     t=   567404.3
WARNING - Quench  137294  did not converge
Qu     137294 E=   979090.6699938331 steps=10000 RMS=  2.9851     Markov E=    -396.2639497     t=   567457.4
Qu     137295 E=     -378.0486084019 steps=  823 RMS= 0.88711E-03 Markov E=    -396.2639497     t=   567460.7
WARNING - Quench  137296  did not converge
Qu     137296 E=  1015596.9069392270 steps=10000 RMS= 0.98968     Markov E=    -396.2639497     t=   567514.8
Qu     137297 E=     -388.2993369466 steps=  615 RMS= 0.92984E-03 Markov E=    -396.2639497     t=   567517.2
Qu     137298 E=     -384.6631644567 steps=  729 RMS= 0.72141E-03 Markov E=    -396.2639497     t=   567520.1
Qu     137299 E=     -386.7860708413 steps=  548 RMS= 0.81258E-03 Markov E=    -396.2639497     t=   567521.8
Qu     137300 E=     -390.8479999118 steps=  789 RMS= 0.85552E-03 Markov E=    -396.2639497     t=   567524.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     137301 E=     -378.6205015558 steps=  690 RMS= 0.88227E-03 Markov E=    -396.2639497     t=   567527.5
Qu     137302 E=     2095.1536062852 steps=  655 RMS= 0.93972E-03 Markov E=    -396.2639497     t=   567530.1
Qu     137303 E=     -379.5726868307 steps=  721 RMS= 0.92609E-03 Markov E=    -396.2639497     t=   567532.8
Qu     137304 E=     -389.2413583962 steps=  759 RMS= 0.92237E-03 Markov E=    -396.2639497     t=   567535.8
Qu     137305 E=     -396.7442221227 steps=  764 RMS= 0.99929E-03 Markov E=    -396.2639497     t=   567538.9
Qu     137306 E=     -395.2533826427 steps=  983 RMS= 0.83102E-03 Markov E=    -396.7442221     t=   567543.0
Qu     137307 E=     -393.8727234794 steps=  749 RMS= 0.68903E-03 Markov E=    -395.2533826     t=   567546.0
Qu     137308 E=     1676.9570070731 steps=  674 RMS= 0.86656E-03 Markov E=    -393.8727235     t=   567548.6
Qu     137309 E=     5468.9010678425 steps= 1016 RMS= 0.82193E-03 Markov E=    -393.8727235     t=   567553.0
Qu     137310 E=     -393.8725086369 steps=  558 RMS= 0.98086E-03 Markov E=    -393.8727235     t=   567554.9
Qu     137311 E=     -394.5263880470 steps=  559 RMS= 0.81259E-03 Markov E=    -393.8725086     t=   567556.9
Qu     137312 E=     -394.5263381064 steps=  537 RMS= 0.89215E-03 Markov E=    -394.5263880     t=   567558.7
Qu     137313 E=     -391.9831088871 steps=  657 RMS= 0.92192E-03 Markov E=    -394.5263381     t=   567561.2
Qu     137314 E=     -381.0355000930 steps=  617 RMS= 0.94412E-03 Markov E=    -394.5263381     t=   567563.5
Qu     137315 E=     -392.1285863907 steps=  781 RMS= 0.66950E-03 Markov E=    -394.5263381     t=   567566.5
Qu     137316 E=     -392.9802624906 steps=  604 RMS= 0.57918E-03 Markov E=    -394.5263381     t=   567568.7
Qu     137317 E=     -389.0561013286 steps=  553 RMS= 0.78151E-03 Markov E=    -394.5263381     t=   567570.6
Qu     137318 E=     -388.9448772289 steps=  667 RMS= 0.95746E-03 Markov E=    -394.5263381     t=   567573.1
Qu     137319 E=     -391.5562063882 steps=  730 RMS= 0.91658E-03 Markov E=    -394.5263381     t=   567575.9
Qu     137320 E=     -378.6059825747 steps=  772 RMS= 0.97184E-03 Markov E=    -394.5263381     t=   567579.0
Qu     137321 E=     -382.0676614064 steps=  712 RMS= 0.92236E-03 Markov E=    -394.5263381     t=   567581.6
Qu     137322 E=     -384.9595827697 steps=  661 RMS= 0.71611E-03 Markov E=    -394.5263381     t=   567584.1
Qu     137323 E=     -383.8850383539 steps= 1233 RMS= 0.86268E-03 Markov E=    -394.5263381     t=   567589.7
Qu     137324 E=     -388.8728185856 steps=  758 RMS= 0.69640E-03 Markov E=    -394.5263381     t=   567592.6
Qu     137325 E=     -391.4868295122 steps=  627 RMS= 0.97753E-03 Markov E=    -394.5263381     t=   567594.9
Qu     137326 E=     -388.4725856547 steps=  648 RMS= 0.71373E-03 Markov E=    -394.5263381     t=   567597.2
Qu     137327 E=     -384.1719189830 steps=  704 RMS= 0.90812E-03 Markov E=    -388.4725857     t=   567599.8
Qu     137328 E=     -391.7411160547 steps=  598 RMS= 0.75809E-03 Markov E=    -388.4725857     t=   567601.9
Qu     137329 E=     -382.9700197733 steps=  426 RMS= 0.86144E-03 Markov E=    -391.7411161     t=   567603.2
Qu     137330 E=     -381.3422703775 steps=  498 RMS= 0.88626E-03 Markov E=    -391.7411161     t=   567604.8
Qu     137331 E=     -389.3235520953 steps=  685 RMS= 0.89808E-03 Markov E=    -391.7411161     t=   567607.5
Qu     137332 E=     2799.7649302758 steps=  929 RMS= 0.78789E-03 Markov E=    -391.7411161     t=   567611.6
Qu     137333 E=     -392.1626210550 steps=  695 RMS= 0.75593E-03 Markov E=    -391.7411161     t=   567614.4
Qu     137334 E=     -394.6092565799 steps=  890 RMS= 0.59743E-03 Markov E=    -392.1626211     t=   567618.1
Qu     137335 E=     -392.5892908058 steps=  885 RMS= 0.67897E-03 Markov E=    -394.6092566     t=   567621.8
Qu     137336 E=     -394.9293597971 steps=  741 RMS= 0.76148E-03 Markov E=    -394.6092566     t=   567624.8
Qu     137337 E=     -392.6793579465 steps=  798 RMS= 0.58810E-03 Markov E=    -394.9293598     t=   567628.0
Qu     137338 E=     -387.7782071715 steps=  743 RMS= 0.82787E-03 Markov E=    -394.9293598     t=   567631.1
Qu     137339 E=     -394.9314005650 steps=  634 RMS= 0.93114E-03 Markov E=    -394.9293598     t=   567633.5
Qu     137340 E=     -391.0816165702 steps=  730 RMS= 0.75443E-03 Markov E=    -394.9314006     t=   567636.3
Qu     137341 E=     -378.0785033087 steps=  807 RMS= 0.90461E-03 Markov E=    -394.9314006     t=   567639.4
Qu     137342 E=     -395.5728199954 steps=  711 RMS= 0.89537E-03 Markov E=    -394.9314006     t=   567642.2
Qu     137343 E=     -396.5715325139 steps=  639 RMS= 0.84043E-03 Markov E=    -395.5728200     t=   567644.7
Qu     137344 E=     -388.0458209737 steps=  707 RMS= 0.98052E-03 Markov E=    -396.5715325     t=   567647.5
Qu     137345 E=     -391.2117036849 steps=  656 RMS= 0.91066E-03 Markov E=    -396.5715325     t=   567650.0
Qu     137346 E=     -392.0986600460 steps=  723 RMS= 0.96906E-03 Markov E=    -396.5715325     t=   567652.8
Qu     137347 E=     -393.4500898403 steps=  701 RMS= 0.78995E-03 Markov E=    -396.5715325     t=   567655.5
Qu     137348 E=     2987.9712868587 steps=  906 RMS= 0.59549E-03 Markov E=    -396.5715325     t=   567659.4
Qu     137349 E=     -393.4501070098 steps=  660 RMS= 0.95560E-03 Markov E=    -396.5715325     t=   567662.0
Qu     137350 E=     -382.2371389359 steps=  523 RMS= 0.87831E-03 Markov E=    -396.5715325     t=   567663.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     137351 E=     -394.0588485987 steps=  715 RMS= 0.97298E-03 Markov E=    -396.5715325     t=   567666.8
Qu     137352 E=     2087.4520126011 steps=  808 RMS= 0.92849E-03 Markov E=    -396.5715325     t=   567670.3
Qu     137353 E=     -399.1282041652 steps=  502 RMS= 0.99643E-03 Markov E=    -396.5715325     t=   567672.0
Qu     137354 E=     -388.5743449355 steps=  770 RMS= 0.80238E-03 Markov E=    -399.1282042     t=   567675.1
Qu     137355 E=     -399.2788210731 steps=  427 RMS= 0.95189E-03 Markov E=    -399.1282042     t=   567676.4
Qu     137356 E=     -384.8325695787 steps=  565 RMS= 0.93649E-03 Markov E=    -399.2788211     t=   567678.3
Qu     137357 E=     -390.2849653997 steps=  771 RMS= 0.75859E-03 Markov E=    -399.2788211     t=   567681.5
Qu     137358 E=     -398.7482323364 steps=  775 RMS= 0.58101E-03 Markov E=    -399.2788211     t=   567684.5
Qu     137359 E=     -399.1814242139 steps=  949 RMS= 0.93385E-03 Markov E=    -399.2788211     t=   567688.5
Qu     137360 E=     -393.9015575783 steps=  827 RMS= 0.88785E-03 Markov E=    -399.1814242     t=   567691.9
Qu     137361 E=     -397.0932999775 steps=  776 RMS= 0.87990E-03 Markov E=    -399.1814242     t=   567694.8
Qu     137362 E=     -386.7243947672 steps=  851 RMS= 0.63714E-03 Markov E=    -399.1814242     t=   567698.3
Qu     137363 E=     -396.6167973932 steps=  747 RMS= 0.97187E-03 Markov E=    -399.1814242     t=   567701.2
Qu     137364 E=     -387.7299667034 steps=  733 RMS= 0.68951E-03 Markov E=    -399.1814242     t=   567704.1
Qu     137365 E=     -399.1287188548 steps=  537 RMS= 0.81310E-03 Markov E=    -399.1814242     t=   567706.0
Qu     137366 E=     -399.1603484904 steps=  765 RMS= 0.88235E-03 Markov E=    -399.1287189     t=   567708.9
Qu     137367 E=     -399.4475508337 steps=  720 RMS= 0.93285E-03 Markov E=    -399.1603485     t=   567711.8
Qu     137368 E=     -396.5953619326 steps=  834 RMS= 0.72282E-03 Markov E=    -399.4475508     t=   567715.2
Qu     137369 E=     -395.1680361311 steps=  725 RMS= 0.88461E-03 Markov E=    -396.5953619     t=   567718.0
Qu     137370 E=     -399.4475924251 steps=  514 RMS= 0.79074E-03 Markov E=    -396.5953619     t=   567719.7
Qu     137371 E=     -399.4475685711 steps=  457 RMS= 0.88992E-03 Markov E=    -399.4475924     t=   567721.1
Qu     137372 E=     -398.9435415256 steps=  813 RMS= 0.94564E-03 Markov E=    -399.4475686     t=   567724.3
Qu     137373 E=     -397.1538921047 steps=  795 RMS= 0.86834E-03 Markov E=    -398.9435415     t=   567727.5
Qu     137374 E=     -398.2295515621 steps=  634 RMS= 0.92878E-03 Markov E=    -398.9435415     t=   567729.8
Qu     137375 E=     -394.8841690290 steps=  716 RMS= 0.61547E-03 Markov E=    -398.2295516     t=   567732.5
Qu     137376 E=     -393.6195113564 steps=  492 RMS= 0.84036E-03 Markov E=    -398.2295516     t=   567734.1
Qu     137377 E=     -383.6748893400 steps=  792 RMS= 0.83073E-03 Markov E=    -393.6195114     t=   567737.3
Qu     137378 E=     6643.6137335459 steps=  942 RMS= 0.71834E-03 Markov E=    -393.6195114     t=   567741.2
Qu     137379 E=     -398.2930843578 steps=  884 RMS= 0.78925E-03 Markov E=    -393.6195114     t=   567744.9
Qu     137380 E=     -396.4266290876 steps=  617 RMS= 0.92951E-03 Markov E=    -398.2930844     t=   567747.2
Qu     137381 E=     -398.2932219741 steps=  792 RMS= 0.98120E-03 Markov E=    -398.2930844     t=   567750.4
Qu     137382 E=     -393.2067505236 steps=  827 RMS= 0.90362E-03 Markov E=    -398.2932220     t=   567753.9
WARNING - Quench  137383  did not converge
Qu     137383 E=   602986.4479302970 steps=10000 RMS= 0.93521E-01 Markov E=    -398.2932220     t=   567807.2
Qu     137384 E=     -398.2931486091 steps=  381 RMS= 0.99102E-03 Markov E=    -398.2932220     t=   567808.3
Qu     137385 E=     -398.8224594200 steps=  683 RMS= 0.93305E-03 Markov E=    -398.2931486     t=   567810.9
Qu     137386 E=     -398.2291925630 steps=  631 RMS= 0.92083E-03 Markov E=    -398.8224594     t=   567813.3
Qu     137387 E=     -398.2293676800 steps=  598 RMS= 0.97998E-03 Markov E=    -398.2291926     t=   567815.4
Qu     137388 E=     -404.1434549793 steps=  560 RMS= 0.83036E-03 Markov E=    -398.2293677     t=   567817.4
WARNING - Quench  137389  did not converge
Qu     137389 E=   603050.4041711481 steps=10000 RMS= 0.43207     Markov E=    -404.1434550     t=   567872.9
THR  10 in SEG  1 has failed the amide bond check with angle70.887 IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     137390 E=     -404.0846137805 steps=  598 RMS= 0.99641E-03 Markov E=    -404.1434550     t=   567875.2
Qu     137391 E=     -396.8403745709 steps=  807 RMS= 0.99275E-03 Markov E=    -404.0846138     t=   567878.5
Qu     137392 E=     -398.2970652714 steps= 1021 RMS= 0.73459E-03 Markov E=    -404.0846138     t=   567883.2
Qu     137393 E=     -404.0835444068 steps=  540 RMS= 0.90632E-03 Markov E=    -404.0846138     t=   567885.2
Qu     137394 E=     -396.4180526290 steps=  553 RMS= 0.94660E-03 Markov E=    -404.0835444     t=   567887.1
Qu     137395 E=     -402.8610881266 steps=  688 RMS= 0.98826E-03 Markov E=    -404.0835444     t=   567889.8
Qu     137396 E=     -398.2073452527 steps=  488 RMS= 0.91371E-03 Markov E=    -404.0835444     t=   567891.4
Qu     137397 E=     -396.2078818026 steps=  773 RMS= 0.97874E-03 Markov E=    -404.0835444     t=   567894.6
Qu     137398 E=     -380.5062638835 steps=  932 RMS= 0.57948E-03 Markov E=    -404.0835444     t=   567898.7
Qu     137399 E=     -395.2393429048 steps=  802 RMS= 0.89081E-03 Markov E=    -404.0835444     t=   567902.1
Qu     137400 E=     -404.0786987026 steps=  683 RMS= 0.97297E-03 Markov E=    -404.0835444     t=   567904.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     137401 E=     -377.1951173760 steps=  811 RMS= 0.82276E-03 Markov E=    -404.0786987     t=   567908.3
Qu     137402 E=     -396.4135928066 steps=  834 RMS= 0.69060E-03 Markov E=    -404.0786987     t=   567911.9
Qu     137403 E=     -404.0834186878 steps=  877 RMS= 0.69200E-03 Markov E=    -404.0786987     t=   567915.7
WARNING - Quench  137404  did not converge
Qu     137404 E=  1049658.5361570600 steps=10000 RMS=  1.3571     Markov E=    -404.0834187     t=   567969.9
Qu     137405 E=     -388.9789011486 steps=  988 RMS= 0.82208E-03 Markov E=    -404.0834187     t=   567974.2
Qu     137406 E=     -391.9077553681 steps=  857 RMS= 0.81413E-03 Markov E=    -404.0834187     t=   567977.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137407  did not converge
Qu     137407 E=     3290.8871768264 steps=  988 RMS= 0.26992     Markov E=    -404.0834187     t=   567982.4
Qu     137408 E=     -404.0834815223 steps=  712 RMS= 0.88279E-03 Markov E=    -404.0834187     t=   567985.3
Qu     137409 E=     3281.2749696052 steps=  918 RMS= 0.81895E-03 Markov E=    -404.0834815     t=   567989.2
Qu     137410 E=     -399.2306934403 steps=  821 RMS= 0.81344E-03 Markov E=    -404.0834815     t=   567992.6
Qu     137411 E=     -398.2073607624 steps=  647 RMS= 0.96461E-03 Markov E=    -404.0834815     t=   567995.1
Qu     137412 E=     -398.2228287923 steps=  767 RMS= 0.74352E-03 Markov E=    -404.0834815     t=   567998.3
Qu     137413 E=     -404.0835455551 steps=  456 RMS= 0.94343E-03 Markov E=    -404.0834815     t=   567999.8
Qu     137414 E=     -404.0835465302 steps=  590 RMS= 0.97159E-03 Markov E=    -404.0835456     t=   568002.0
Qu     137415 E=     -387.3771945174 steps=  586 RMS= 0.93987E-03 Markov E=    -404.0835465     t=   568004.1
Qu     137416 E=     -377.8085942285 steps=  671 RMS= 0.97966E-03 Markov E=    -404.0835465     t=   568006.6
Qu     137417 E=     -391.2333873717 steps=  753 RMS= 0.96950E-03 Markov E=    -404.0835465     t=   568009.8
Qu     137418 E=     -389.1050473889 steps=  732 RMS= 0.77410E-03 Markov E=    -404.0835465     t=   568012.8
Qu     137419 E=     -404.1009116717 steps=  857 RMS= 0.89621E-03 Markov E=    -404.0835465     t=   568016.3
Qu     137420 E=     -390.8094990224 steps=  868 RMS= 0.75603E-03 Markov E=    -404.1009117     t=   568019.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137421  did not converge
Qu     137421 E=   406023.0341020944 steps= 7292 RMS= 0.59151E-02 Markov E=    -404.1009117     t=   568058.3
Qu     137422 E=     -394.3504864038 steps=  766 RMS= 0.67027E-03 Markov E=    -404.1009117     t=   568061.4
Qu     137423 E=     -398.2832055541 steps=  711 RMS= 0.89172E-03 Markov E=    -404.1009117     t=   568064.1
WARNING - Quench  137424  did not converge
Qu     137424 E=  1268560.8103135720 steps=10000 RMS=  10.631     Markov E=    -404.1009117     t=   568118.8
Qu     137425 E=     -385.7132054628 steps=  752 RMS= 0.90613E-03 Markov E=    -404.1009117     t=   568121.8
WARNING - Quench  137426  did not converge
Qu     137426 E=   943218.8630041969 steps=10000 RMS= 0.29847     Markov E=    -404.1009117     t=   568176.7
Qu     137427 E=     -404.0727090272 steps=  629 RMS= 0.72644E-03 Markov E=    -404.1009117     t=   568179.1
Qu     137428 E=     -393.8570185095 steps=  568 RMS= 0.93848E-03 Markov E=    -404.0727090     t=   568181.2
Qu     137429 E=     -404.0835001751 steps=  380 RMS= 0.94692E-03 Markov E=    -404.0727090     t=   568182.3
Qu     137430 E=     -391.3406638041 steps=  991 RMS= 0.80250E-03 Markov E=    -404.0835002     t=   568186.8
Qu     137431 E=     -404.0727048019 steps=  366 RMS= 0.62344E-03 Markov E=    -404.0835002     t=   568187.8
Qu     137432 E=     -388.8870470581 steps=  617 RMS= 0.82849E-03 Markov E=    -404.0727048     t=   568190.2
Qu     137433 E=     -393.6264109478 steps=  438 RMS= 0.80429E-03 Markov E=    -404.0727048     t=   568191.6
Qu     137434 E=     -399.4192110538 steps=  769 RMS= 0.83547E-03 Markov E=    -404.0727048     t=   568194.8
Qu     137435 E=     -404.0943268081 steps=  502 RMS= 0.99679E-03 Markov E=    -399.4192111     t=   568196.5
Qu     137436 E=     -398.8351708529 steps=  966 RMS= 0.82087E-03 Markov E=    -404.0943268     t=   568200.8
Qu     137437 E=     2088.0013044315 steps=  877 RMS= 0.97389E-03 Markov E=    -404.0943268     t=   568204.6
Qu     137438 E=     -404.0835492744 steps=  569 RMS= 0.98476E-03 Markov E=    -404.0943268     t=   568206.7
Qu     137439 E=     -399.7836182608 steps=  778 RMS= 0.84499E-03 Markov E=    -404.0835493     t=   568209.9
Qu     137440 E=     -404.0835073219 steps=  653 RMS= 0.86964E-03 Markov E=    -404.0835493     t=   568212.5
Qu     137441 E=     -404.0835497817 steps=  682 RMS= 0.88680E-03 Markov E=    -404.0835073     t=   568215.2
Qu     137442 E=     -397.1624404503 steps=  676 RMS= 0.93847E-03 Markov E=    -404.0835498     t=   568217.9
Qu     137443 E=     -391.2529104437 steps=  532 RMS= 0.71402E-03 Markov E=    -404.0835498     t=   568219.7
Qu     137444 E=     -372.8810412342 steps=  816 RMS= 0.97751E-03 Markov E=    -404.0835498     t=   568223.1
Qu     137445 E=     -378.1730189454 steps=  898 RMS= 0.91031E-03 Markov E=    -404.0835498     t=   568226.9
Qu     137446 E=     -387.4237809343 steps=  977 RMS= 0.62084E-03 Markov E=    -404.0835498     t=   568231.0
Qu     137447 E=     -404.0726950113 steps=  611 RMS= 0.77586E-03 Markov E=    -404.0835498     t=   568233.3
Qu     137448 E=     -404.0727108574 steps=  596 RMS= 0.63076E-03 Markov E=    -404.0726950     t=   568235.5
Qu     137449 E=     -397.2424424343 steps=  784 RMS= 0.85081E-03 Markov E=    -404.0727109     t=   568238.7
Qu     137450 E=     -404.0727078344 steps=  516 RMS= 0.93425E-03 Markov E=    -404.0727109     t=   568240.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     137451 E=     -398.2072982013 steps=  647 RMS= 0.91620E-03 Markov E=    -404.0727078     t=   568243.0
Qu     137452 E=     -404.0687144229 steps=  673 RMS= 0.95680E-03 Markov E=    -404.0727078     t=   568245.6
Qu     137453 E=     -391.8861410023 steps=  743 RMS= 0.70781E-03 Markov E=    -404.0687144     t=   568248.5
Qu     137454 E=     -398.1202068000 steps=  956 RMS= 0.56621E-03 Markov E=    -404.0687144     t=   568252.8
Qu     137455 E=     -404.0726867818 steps=  691 RMS= 0.88762E-03 Markov E=    -404.0687144     t=   568255.5
Qu     137456 E=     -388.9532283656 steps=  880 RMS= 0.96096E-03 Markov E=    -404.0726868     t=   568259.1
Qu     137457 E=     -387.7849858791 steps=  975 RMS= 0.99491E-03 Markov E=    -404.0726868     t=   568263.3
Qu     137458 E=     -404.1092629897 steps=  548 RMS= 0.90317E-03 Markov E=    -404.0726868     t=   568265.2
Qu     137459 E=   145924.0151147639 steps= 4255 RMS= 0.98664E-03 Markov E=    -404.1092630     t=   568287.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137460  did not converge
Qu     137460 E=   296889.1827481658 steps= 4965 RMS= 0.11868E-02 Markov E=    -404.1092630     t=   568313.8
Qu     137461 E=     -391.1836437827 steps= 1049 RMS= 0.72795E-03 Markov E=    -404.1092630     t=   568318.4
Qu     137462 E=     -404.0726961115 steps=  655 RMS= 0.94013E-03 Markov E=    -404.1092630     t=   568320.9
Qu     137463 E=     -405.1333447422 steps=  620 RMS= 0.87617E-03 Markov E=    -404.0726961     t=   568323.2
Qu     137464 E=     -400.9357213469 steps=  804 RMS= 0.99425E-03 Markov E=    -405.1333447     t=   568326.5
Qu     137465 E=     -392.0684250531 steps=  447 RMS= 0.94091E-03 Markov E=    -405.1333447     t=   568327.8
Qu     137466 E=     -399.4017193713 steps=  464 RMS= 0.80973E-03 Markov E=    -405.1333447     t=   568329.3
Qu     137467 E=     -400.7133198724 steps=  699 RMS= 0.74541E-03 Markov E=    -405.1333447     t=   568332.0
Qu     137468 E=     -383.4105799451 steps=  781 RMS= 0.70221E-03 Markov E=    -405.1333447     t=   568335.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137469  did not converge
Qu     137469 E=   390967.1076517652 steps= 8486 RMS= 0.55813E-02 Markov E=    -405.1333447     t=   568380.2
Qu     137470 E=     -373.1489248894 steps=  730 RMS= 0.98508E-03 Markov E=    -405.1333447     t=   568383.1
Qu     137471 E=     -387.3266323938 steps=  774 RMS= 0.93768E-03 Markov E=    -405.1333447     t=   568386.2
Qu     137472 E=     -399.6421193692 steps=  537 RMS= 0.98279E-03 Markov E=    -405.1333447     t=   568388.1
Qu     137473 E=     -400.3338528819 steps=  826 RMS= 0.89366E-03 Markov E=    -405.1333447     t=   568391.6
Qu     137474 E=     -405.1320669837 steps=  455 RMS= 0.79224E-03 Markov E=    -405.1333447     t=   568393.0
Qu     137475 E=     -399.5102792825 steps=  813 RMS= 0.63187E-03 Markov E=    -405.1320670     t=   568396.4
Qu     137476 E=     -390.4224249982 steps=  628 RMS= 0.97367E-03 Markov E=    -405.1320670     t=   568398.7
Qu     137477 E=     -397.3310415380 steps=  677 RMS= 0.81476E-03 Markov E=    -405.1320670     t=   568401.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137478  did not converge
Qu     137478 E=   428905.6810631163 steps= 6568 RMS= 0.64911E-02 Markov E=    -405.1320670     t=   568436.7
Qu     137479 E=     -396.5954365003 steps=  794 RMS= 0.97626E-03 Markov E=    -405.1320670     t=   568439.8
Qu     137480 E=     -382.5561943676 steps=  916 RMS= 0.67667E-03 Markov E=    -405.1320670     t=   568443.7
Qu     137481 E=     -389.0605034386 steps=  963 RMS= 0.97489E-03 Markov E=    -405.1320670     t=   568447.8
Qu     137482 E=     2095.6286592392 steps=  723 RMS= 0.96055E-03 Markov E=    -405.1320670     t=   568450.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137483  did not converge
Qu     137483 E=   600261.8178257822 steps= 8004 RMS= 0.14907E-01 Markov E=    -405.1320670     t=   568494.0
Qu     137484 E=     -382.6422766752 steps=  431 RMS= 0.91273E-03 Markov E=    -405.1320670     t=   568495.3
Qu     137485 E=     -397.8913587426 steps=  467 RMS= 0.87686E-03 Markov E=    -405.1320670     t=   568496.8
Qu     137486 E=     -397.1172332542 steps=  903 RMS= 0.87516E-03 Markov E=    -405.1320670     t=   568500.5
Qu     137487 E=     -395.6961240753 steps=  837 RMS= 0.94105E-03 Markov E=    -405.1320670     t=   568503.8
Qu     137488 E=     -390.4816164788 steps=  870 RMS= 0.82227E-03 Markov E=    -405.1320670     t=   568507.2
Qu     137489 E=     -392.3141141710 steps=  631 RMS= 0.87166E-03 Markov E=    -405.1320670     t=   568509.6
Qu     137490 E=   147606.8984716952 steps= 4071 RMS= 0.84546E-03 Markov E=    -405.1320670     t=   568530.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137491  did not converge
Qu     137491 E=   943186.9191250325 steps= 9781 RMS= 0.23606E-01 Markov E=    -405.1320670     t=   568583.7
Qu     137492 E=     -388.3947646140 steps=  648 RMS= 0.83470E-03 Markov E=    -405.1320670     t=   568586.0
Qu     137493 E=     -405.7462007680 steps=  835 RMS= 0.86540E-03 Markov E=    -405.1320670     t=   568589.5
Qu     137494 E=     -405.6023802247 steps=  455 RMS= 0.98696E-03 Markov E=    -405.7462008     t=   568590.9
Qu     137495 E=     -401.9996834670 steps=  969 RMS= 0.92435E-03 Markov E=    -405.6023802     t=   568595.0
Qu     137496 E=     -395.1022271213 steps=  639 RMS= 0.99300E-03 Markov E=    -401.9996835     t=   568597.4
Qu     137497 E=     -379.1747523331 steps=  912 RMS= 0.95904E-03 Markov E=    -401.9996835     t=   568601.1
Qu     137498 E=     -401.3562088915 steps= 1044 RMS= 0.84600E-03 Markov E=    -401.9996835     t=   568605.6
Qu     137499 E=     3286.1403188402 steps=  759 RMS= 0.92849E-03 Markov E=    -401.3562089     t=   568608.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137500  did not converge
Qu     137500 E=     -402.0549417679 steps=  990 RMS= 0.21410E-02 Markov E=    -401.3562089     t=   568612.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     137501 E=     -394.8351254340 steps=  549 RMS= 0.81247E-03 Markov E=    -402.0549418     t=   568614.9
Qu     137502 E=     -384.7686954536 steps=  900 RMS= 0.40440E-03 Markov E=    -402.0549418     t=   568618.5
Qu     137503 E=     -384.3672118656 steps=  434 RMS= 0.85441E-03 Markov E=    -402.0549418     t=   568619.9
Qu     137504 E=     -385.6266613020 steps=  759 RMS= 0.97304E-03 Markov E=    -402.0549418     t=   568622.8
Qu     137505 E=     -383.9934235609 steps=  814 RMS= 0.76231E-03 Markov E=    -402.0549418     t=   568625.9
Qu     137506 E=     -402.2147677291 steps=  822 RMS= 0.70849E-03 Markov E=    -402.0549418     t=   568629.3
Qu     137507 E=     -390.6533715096 steps=  486 RMS= 0.83302E-03 Markov E=    -402.2147677     t=   568630.9
Qu     137508 E=     -390.7267742901 steps=  904 RMS= 0.54866E-03 Markov E=    -402.2147677     t=   568634.5
Qu     137509 E=     -399.6419933020 steps=  493 RMS= 0.96581E-03 Markov E=    -402.2147677     t=   568636.1
Qu     137510 E=     -393.5331052323 steps=  732 RMS= 0.95814E-03 Markov E=    -402.2147677     t=   568639.1
Qu     137511 E=     -395.8770884771 steps=  568 RMS= 0.88540E-03 Markov E=    -402.2147677     t=   568641.2
Qu     137512 E=     -350.0029311124 steps=  676 RMS= 0.66956E-03 Markov E=    -402.2147677     t=   568643.8
Qu     137513 E=     -388.8034225970 steps=  740 RMS= 0.88384E-03 Markov E=    -402.2147677     t=   568646.7
Qu     137514 E=     -384.5156857551 steps=  678 RMS= 0.94123E-03 Markov E=    -402.2147677     t=   568649.3
Qu     137515 E=     -399.6983624585 steps=  672 RMS= 0.84267E-03 Markov E=    -402.2147677     t=   568651.9
Qu     137516 E=     -398.2852856628 steps=  696 RMS= 0.75234E-03 Markov E=    -402.2147677     t=   568654.6
Qu     137517 E=     -399.7323378979 steps=  664 RMS= 0.91542E-03 Markov E=    -402.2147677     t=   568657.2
Qu     137518 E=     -392.0154046026 steps=  760 RMS= 0.91890E-03 Markov E=    -402.2147677     t=   568660.3
Qu     137519 E=     -396.0563533424 steps=  799 RMS= 0.84454E-03 Markov E=    -402.2147677     t=   568663.6
Qu     137520 E=     -396.0503954117 steps=  507 RMS= 0.88045E-03 Markov E=    -402.2147677     t=   568665.3
Qu     137521 E=     -380.0895226306 steps=  807 RMS= 0.77943E-03 Markov E=    -402.2147677     t=   568668.4
Qu     137522 E=     -384.4997264262 steps=  751 RMS= 0.99771E-03 Markov E=    -402.2147677     t=   568671.2
Qu     137523 E=     -384.3556997149 steps=  609 RMS= 0.94933E-03 Markov E=    -402.2147677     t=   568673.3
Qu     137524 E=   146964.9227493150 steps= 4830 RMS= 0.97093E-03 Markov E=    -402.2147677     t=   568698.5
Qu     137525 E=     -395.2777368640 steps=  985 RMS= 0.54744E-03 Markov E=    -402.2147677     t=   568702.7
Qu     137526 E=     -378.8402930733 steps=  680 RMS= 0.99238E-03 Markov E=    -402.2147677     t=   568705.2
Qu     137527 E=     -386.4172489409 steps=  659 RMS= 0.79872E-03 Markov E=    -402.2147677     t=   568707.7
Qu     137528 E=     -391.5178732627 steps=  636 RMS= 0.88221E-03 Markov E=    -402.2147677     t=   568710.1
Qu     137529 E=     -381.9000041416 steps=  740 RMS= 0.90018E-03 Markov E=    -402.2147677     t=   568712.9
Qu     137530 E=     -391.5075901406 steps=  722 RMS= 0.80567E-03 Markov E=    -402.2147677     t=   568715.8
Qu     137531 E=     -380.5019455754 steps=  684 RMS= 0.95408E-03 Markov E=    -402.2147677     t=   568718.3
Qu     137532 E=     -390.5777216941 steps=  783 RMS= 0.96540E-03 Markov E=    -402.2147677     t=   568721.5
Qu     137533 E=     -379.0154246968 steps=  789 RMS= 0.96322E-03 Markov E=    -402.2147677     t=   568724.8
Qu     137534 E=     -383.8273644078 steps=  599 RMS= 0.96915E-03 Markov E=    -402.2147677     t=   568726.9
Qu     137535 E=     3271.3846332344 steps=  896 RMS= 0.87873E-03 Markov E=    -402.2147677     t=   568730.7
Qu     137536 E=     -381.5364965790 steps=  713 RMS= 0.96218E-03 Markov E=    -402.2147677     t=   568733.4
Qu     137537 E=     -388.7110215799 steps=  959 RMS= 0.70558E-03 Markov E=    -402.2147677     t=   568737.5
Qu     137538 E=     -364.5607894407 steps=  936 RMS= 0.58525E-03 Markov E=    -402.2147677     t=   568741.4
Qu     137539 E=     -381.4029325172 steps=  891 RMS= 0.84729E-03 Markov E=    -402.2147677     t=   568744.9
Qu     137540 E=     -395.7196465315 steps=  751 RMS= 0.88508E-03 Markov E=    -402.2147677     t=   568747.9
Qu     137541 E=     -387.9498608117 steps=  728 RMS= 0.89667E-03 Markov E=    -402.2147677     t=   568750.9
Qu     137542 E=     -386.2808219497 steps=  967 RMS= 0.90560E-03 Markov E=    -402.2147677     t=   568755.0
Qu     137543 E=     -401.2302403451 steps=  539 RMS= 0.98271E-03 Markov E=    -402.2147677     t=   568756.9
Qu     137544 E=     -381.0870922606 steps=  714 RMS= 0.40530E-03 Markov E=    -401.2302403     t=   568759.7
Qu     137545 E=     -382.8787998019 steps= 1118 RMS= 0.94425E-03 Markov E=    -401.2302403     t=   568764.3
Qu     137546 E=     -402.4911930325 steps=  462 RMS= 0.94579E-03 Markov E=    -401.2302403     t=   568765.8
Qu     137547 E=     -407.8138024829 steps=  444 RMS= 0.94406E-03 Markov E=    -402.4911930     t=   568767.2
Qu     137548 E=     -393.4939676783 steps=  691 RMS= 0.89633E-03 Markov E=    -407.8138025     t=   568769.8
Qu     137549 E=     -403.5220968340 steps=  906 RMS= 0.68669E-03 Markov E=    -407.8138025     t=   568773.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137550  did not converge
Qu     137550 E=     -386.0555733382 steps=  987 RMS=  1.2293     Markov E=    -407.8138025     t=   568777.9
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     137551 E=     -389.3200269092 steps=  616 RMS= 0.98745E-03 Markov E=    -407.8138025     t=   568780.1
Qu     137552 E=     -407.8137868755 steps=  319 RMS= 0.98227E-03 Markov E=    -407.8138025     t=   568781.0
Qu     137553 E=     -407.8138090628 steps=  485 RMS= 0.80829E-03 Markov E=    -407.8137869     t=   568782.6
Qu     137554 E=     -401.9656790090 steps=  648 RMS= 0.87109E-03 Markov E=    -407.8138091     t=   568785.0
Qu     137555 E=     -391.5062454479 steps=  781 RMS= 0.70727E-03 Markov E=    -407.8138091     t=   568788.3
Qu     137556 E=     -396.6942432151 steps=  564 RMS= 0.77505E-03 Markov E=    -407.8138091     t=   568790.2
Qu     137557 E=     -386.4969672491 steps=  851 RMS= 0.99582E-03 Markov E=    -407.8138091     t=   568793.7
Qu     137558 E=     -401.6025316729 steps=  775 RMS= 0.99050E-03 Markov E=    -407.8138091     t=   568796.8
Qu     137559 E=     -401.9656446131 steps=  401 RMS= 0.85665E-03 Markov E=    -407.8138091     t=   568798.0
Qu     137560 E=     -382.7201801703 steps= 1015 RMS= 0.52632E-03 Markov E=    -407.8138091     t=   568802.4
Qu     137561 E=     3311.6880431293 steps=  704 RMS= 0.89970E-03 Markov E=    -407.8138091     t=   568805.1
Qu     137562 E=     -407.8137988450 steps=  482 RMS= 0.98955E-03 Markov E=    -407.8138091     t=   568806.7
Qu     137563 E=     -395.0299786206 steps=  470 RMS= 0.95677E-03 Markov E=    -407.8137988     t=   568808.2
Qu     137564 E=     -407.8143731229 steps=  659 RMS= 0.79346E-03 Markov E=    -407.8137988     t=   568810.7
Qu     137565 E=     -395.1596147788 steps=  720 RMS= 0.69361E-03 Markov E=    -407.8143731     t=   568813.5
Qu     137566 E=     -378.9039484526 steps=  603 RMS= 0.74002E-03 Markov E=    -407.8143731     t=   568815.6
Qu     137567 E=     -399.6785659653 steps=  908 RMS= 0.78159E-03 Markov E=    -407.8143731     t=   568819.4
Qu     137568 E=     3310.2185888573 steps=  454 RMS= 0.82801E-03 Markov E=    -407.8143731     t=   568820.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137569  did not converge
Qu     137569 E=   388545.0339425660 steps= 4925 RMS= 0.99021E-02 Markov E=    -407.8143731     t=   568847.3
Qu     137570 E=     -393.4093402949 steps=  705 RMS= 0.91913E-03 Markov E=    -407.8143731     t=   568850.0
Qu     137571 E=     -390.1241850927 steps=  493 RMS= 0.77215E-03 Markov E=    -407.8143731     t=   568851.6
Qu     137572 E=     -389.5736060033 steps=  626 RMS= 0.95588E-03 Markov E=    -407.8143731     t=   568853.9
Qu     137573 E=     3293.0207070741 steps=  892 RMS= 0.79141E-03 Markov E=    -407.8143731     t=   568857.6
Qu     137574 E=     -403.5220810450 steps=  448 RMS= 0.71460E-03 Markov E=    -407.8143731     t=   568859.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137575  did not converge
Qu     137575 E=  1176843.1840616190 steps=  237 RMS=  107.71     Markov E=    -407.8143731     t=   568860.2
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     137576 E=     -395.1598241768 steps= 1013 RMS= 0.74693E-03 Markov E=    -407.8143731     t=   568864.7
Qu     137577 E=     -381.6962885903 steps=  593 RMS= 0.87947E-03 Markov E=    -407.8143731     t=   568866.9
Qu     137578 E=     -406.6309197871 steps=  466 RMS= 0.95320E-03 Markov E=    -407.8143731     t=   568868.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137579  did not converge
Qu     137579 E=   577344.3852417187 steps= 9126 RMS= 0.48480E-02 Markov E=    -406.6309198     t=   568917.8
Qu     137580 E=     -389.4255283453 steps=  773 RMS= 0.59624E-03 Markov E=    -406.6309198     t=   568920.8
Qu     137581 E=     2973.4461651583 steps=  717 RMS= 0.84284E-03 Markov E=    -406.6309198     t=   568923.7
Qu     137582 E=     -388.0424027683 steps= 1053 RMS= 0.79746E-03 Markov E=    -406.6309198     t=   568928.3
Qu     137583 E=     -389.9503674772 steps=  850 RMS= 0.95575E-03 Markov E=    -406.6309198     t=   568931.8
Qu     137584 E=     -404.4408800706 steps=  305 RMS= 0.96039E-03 Markov E=    -406.6309198     t=   568932.6
Qu     137585 E=     -400.0738226135 steps=  818 RMS= 0.55816E-03 Markov E=    -404.4408801     t=   568936.0
Qu     137586 E=     -407.0717007615 steps=  397 RMS= 0.94552E-03 Markov E=    -404.4408801     t=   568937.2
Qu     137587 E=     -397.4940649192 steps=  681 RMS= 0.89222E-03 Markov E=    -407.0717008     t=   568939.8
Qu     137588 E=     -389.9097361117 steps=  530 RMS= 0.80065E-03 Markov E=    -407.0717008     t=   568941.6
Qu     137589 E=     -386.8640265027 steps=  951 RMS= 0.82288E-03 Markov E=    -407.0717008     t=   568945.7
Qu     137590 E=     -388.3307144016 steps=  861 RMS= 0.75397E-03 Markov E=    -407.0717008     t=   568949.3
Qu     137591 E=     3282.7013647991 steps=  685 RMS= 0.98008E-03 Markov E=    -407.0717008     t=   568951.9
Qu     137592 E=     -385.1995880603 steps=  726 RMS= 0.90881E-03 Markov E=    -407.0717008     t=   568954.9
Qu     137593 E=     -385.7700984430 steps=  825 RMS= 0.90390E-03 Markov E=    -407.0717008     t=   568958.1
Qu     137594 E=     -394.4782801085 steps=  858 RMS= 0.67360E-03 Markov E=    -407.0717008     t=   568961.7
Qu     137595 E=     -398.9658245527 steps=  665 RMS= 0.83863E-03 Markov E=    -407.0717008     t=   568964.3
Qu     137596 E=     -385.1658885532 steps=  880 RMS= 0.92770E-03 Markov E=    -407.0717008     t=   568968.0
Qu     137597 E=     -407.0717146981 steps=  493 RMS= 0.87842E-03 Markov E=    -407.0717008     t=   568969.7
Qu     137598 E=     -390.7512546647 steps=  713 RMS= 0.93633E-03 Markov E=    -407.0717147     t=   568972.5
Qu     137599 E=     2999.1812058126 steps=  989 RMS= 0.88146E-03 Markov E=    -407.0717147     t=   568976.7
Qu     137600 E=     -385.9053537145 steps=  650 RMS= 0.77310E-03 Markov E=    -407.0717147     t=   568979.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     137601 E=     -372.0231929280 steps=  651 RMS= 0.93165E-03 Markov E=    -407.0717147     t=   568981.8
Qu     137602 E=     -389.9376311758 steps=  873 RMS= 0.66437E-03 Markov E=    -407.0717147     t=   568985.6
Qu     137603 E=     -392.7828799208 steps=  483 RMS= 0.86464E-03 Markov E=    -407.0717147     t=   568987.2
Qu     137604 E=     -392.4856718609 steps=  444 RMS= 0.96899E-03 Markov E=    -407.0717147     t=   568988.6
Qu     137605 E=     -388.4385068541 steps=  695 RMS= 0.56172E-03 Markov E=    -407.0717147     t=   568991.4
Qu     137606 E=     -382.9219704376 steps=  762 RMS= 0.97357E-03 Markov E=    -407.0717147     t=   568994.5
Qu     137607 E=     -407.0716281666 steps=  312 RMS= 0.93960E-03 Markov E=    -407.0717147     t=   568995.4
Qu     137608 E=     -397.6486235382 steps=  704 RMS= 0.97180E-03 Markov E=    -407.0716282     t=   568998.2
Qu     137609 E=     -403.4954034348 steps=  384 RMS= 0.92258E-03 Markov E=    -407.0716282     t=   568999.4
Qu     137610 E=     -392.4824105245 steps=  455 RMS= 0.96821E-03 Markov E=    -407.0716282     t=   569000.8
Qu     137611 E=     -367.4350369016 steps=  468 RMS= 0.77102E-03 Markov E=    -407.0716282     t=   569002.3
Qu     137612 E=     1555.3044211777 steps=  772 RMS= 0.99380E-03 Markov E=    -407.0716282     t=   569005.5
Qu     137613 E=     -407.0717099999 steps=  385 RMS= 0.96259E-03 Markov E=    -407.0716282     t=   569006.6
Qu     137614 E=     -398.7422893425 steps=  472 RMS= 0.98433E-03 Markov E=    -407.0717100     t=   569008.2
Qu     137615 E=     -392.9898633913 steps=  570 RMS= 0.95607E-03 Markov E=    -407.0717100     t=   569010.3
Qu     137616 E=     -364.4635336864 steps=  968 RMS= 0.92367E-03 Markov E=    -407.0717100     t=   569014.6
Qu     137617 E=     -403.3323191152 steps=  470 RMS= 0.74097E-03 Markov E=    -407.0717100     t=   569016.1
Qu     137618 E=     -386.2600480774 steps=  512 RMS= 0.84377E-03 Markov E=    -403.3323191     t=   569017.9
Qu     137619 E=     -398.4851035948 steps=  615 RMS= 0.90016E-03 Markov E=    -403.3323191     t=   569020.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137620  did not converge
Qu     137620 E=     -391.1473346088 steps=  992 RMS= 0.48152E+07 Markov E=    -403.3323191     t=   569024.7
Qu     137621 E=     -398.4850977085 steps=  532 RMS= 0.94084E-03 Markov E=    -403.3323191     t=   569026.6
Qu     137622 E=     -404.4223941327 steps=  433 RMS= 0.99021E-03 Markov E=    -403.3323191     t=   569027.9
Qu     137623 E=     -389.0389922348 steps=  717 RMS= 0.96854E-03 Markov E=    -404.4223941     t=   569030.9
Qu     137624 E=     -398.4851082741 steps=  558 RMS= 0.93907E-03 Markov E=    -404.4223941     t=   569032.9
Qu     137625 E=     -381.4620714221 steps=  658 RMS= 0.76572E-03 Markov E=    -404.4223941     t=   569035.4
Qu     137626 E=     -403.7687041704 steps=  445 RMS= 0.99461E-03 Markov E=    -404.4223941     t=   569036.8
Qu     137627 E=     -395.9622952945 steps=  724 RMS= 0.95801E-03 Markov E=    -403.7687042     t=   569039.7
Qu     137628 E=   147629.4680420732 steps= 4556 RMS= 0.91555E-03 Markov E=    -403.7687042     t=   569064.0
Qu     137629 E=     -392.7437284575 steps= 1282 RMS= 0.97151E-03 Markov E=    -403.7687042     t=   569069.8
Qu     137630 E=     -397.0354387236 steps=  687 RMS= 0.94529E-03 Markov E=    -403.7687042     t=   569072.5
Qu     137631 E=     -384.5378607458 steps=  657 RMS= 0.98691E-03 Markov E=    -403.7687042     t=   569075.1
Qu     137632 E=     -391.8296796621 steps=  874 RMS= 0.62345E-03 Markov E=    -403.7687042     t=   569078.8
Qu     137633 E=     -392.4504239309 steps=  964 RMS= 0.94112E-03 Markov E=    -403.7687042     t=   569083.0
Qu     137634 E=     3285.9279236387 steps=  961 RMS= 0.60164E-03 Markov E=    -403.7687042     t=   569087.2
WARNING - Quench  137635  did not converge
Qu     137635 E=   991655.2231637548 steps=10000 RMS= 0.82751E-01 Markov E=    -403.7687042     t=   569141.9
Qu     137636 E=     -402.5106892881 steps=  500 RMS= 0.79219E-03 Markov E=    -403.7687042     t=   569143.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137637  did not converge
Qu     137637 E=     -387.6487324747 steps=  994 RMS= 0.15118     Markov E=    -402.5106893     t=   569148.1
Qu     137638 E=     -394.5925532011 steps=  460 RMS= 0.71829E-03 Markov E=    -402.5106893     t=   569149.5
Qu     137639 E=     -374.8383124280 steps=  894 RMS= 0.58205E-03 Markov E=    -402.5106893     t=   569153.1
Qu     137640 E=     -404.5976896177 steps=  863 RMS= 0.78927E-03 Markov E=    -402.5106893     t=   569156.7
Qu     137641 E=     -394.9732741662 steps=  682 RMS= 0.80524E-03 Markov E=    -404.5976896     t=   569159.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137642  did not converge
Qu     137642 E=     -386.7582703727 steps=  996 RMS= 0.74465E-02 Markov E=    -404.5976896     t=   569163.8
Qu     137643 E=     -397.7329210404 steps=  463 RMS= 0.92717E-03 Markov E=    -404.5976896     t=   569165.3
Qu     137644 E=     2934.2485545023 steps=  703 RMS= 0.87059E-03 Markov E=    -404.5976896     t=   569168.0
Qu     137645 E=     -372.8623453932 steps= 1156 RMS= 0.78852E-03 Markov E=    -404.5976896     t=   569173.0
Qu     137646 E=     -405.7969337591 steps=  432 RMS= 0.81470E-03 Markov E=    -404.5976896     t=   569174.3
Qu     137647 E=     -384.8906080885 steps=  687 RMS= 0.96153E-03 Markov E=    -405.7969338     t=   569176.9
Qu     137648 E=     -387.2335732229 steps=  856 RMS= 0.96701E-03 Markov E=    -405.7969338     t=   569180.5
Qu     137649 E=     -408.3007069202 steps=  511 RMS= 0.97834E-03 Markov E=    -405.7969338     t=   569182.2
Qu     137650 E=     -392.1928347522 steps=  805 RMS= 0.96165E-03 Markov E=    -408.3007069     t=   569185.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137651  did not converge
Qu     137651 E=     -385.3962389648 steps=  996 RMS= 0.29680E-01 Markov E=    -408.3007069     t=   569189.9
Qu     137652 E=     -408.3007026582 steps=  285 RMS= 0.93319E-03 Markov E=    -408.3007069     t=   569190.6
Qu     137653 E=     -403.2780895041 steps=  506 RMS= 0.99907E-03 Markov E=    -408.3007027     t=   569192.4
Qu     137654 E=     -382.2910708442 steps=  756 RMS= 0.87697E-03 Markov E=    -408.3007027     t=   569195.5
Qu     137655 E=     -391.3933943810 steps=  932 RMS= 0.75313E-03 Markov E=    -408.3007027     t=   569199.5
Qu     137656 E=     -395.2977902336 steps=  858 RMS= 0.83183E-03 Markov E=    -408.3007027     t=   569203.0
Qu     137657 E=     -403.2555543929 steps=  551 RMS= 0.86791E-03 Markov E=    -408.3007027     t=   569205.1
Qu     137658 E=     -397.0556291467 steps=  913 RMS= 0.80415E-03 Markov E=    -408.3007027     t=   569208.9
WARNING - Quench  137659  did not converge
Qu     137659 E=  1027849.9250128630 steps=10000 RMS=  3.1460     Markov E=    -408.3007027     t=   569264.2
Qu     137660 E=     -405.4906672122 steps=  458 RMS= 0.86385E-03 Markov E=    -408.3007027     t=   569265.7
Qu     137661 E=     -396.2523777020 steps=  453 RMS= 0.75003E-03 Markov E=    -408.3007027     t=   569267.2
Qu     137662 E=     3274.8497044929 steps=  986 RMS= 0.87729E-03 Markov E=    -408.3007027     t=   569271.5
Qu     137663 E=     -379.6445539785 steps= 1010 RMS= 0.53369E-03 Markov E=    -408.3007027     t=   569276.0
Qu     137664 E=     -406.4658911215 steps=  513 RMS= 0.98753E-03 Markov E=    -408.3007027     t=   569277.7
Qu     137665 E=     -407.1465063787 steps=  748 RMS= 0.83351E-03 Markov E=    -408.3007027     t=   569280.8
Qu     137666 E=     -400.5980349485 steps=  547 RMS= 0.96879E-03 Markov E=    -407.1465064     t=   569282.8
Qu     137667 E=     -391.0855158302 steps=  696 RMS= 0.75263E-03 Markov E=    -407.1465064     t=   569285.6
Qu     137668 E=     -387.8610386132 steps=  709 RMS= 0.79000E-03 Markov E=    -407.1465064     t=   569288.4
Qu     137669 E=     -407.1411806807 steps=  415 RMS= 0.89710E-03 Markov E=    -407.1465064     t=   569289.7
Qu     137670 E=     -393.0953428753 steps=  567 RMS= 0.99337E-03 Markov E=    -407.1411807     t=   569291.8
Qu     137671 E=     -405.9354390845 steps=  750 RMS= 0.87694E-03 Markov E=    -407.1411807     t=   569295.0
Qu     137672 E=     -391.7609457371 steps=  660 RMS= 0.90895E-03 Markov E=    -405.9354391     t=   569297.5
Qu     137673 E=     -385.1118272247 steps=  772 RMS= 0.93733E-03 Markov E=    -405.9354391     t=   569300.8
Qu     137674 E=     -409.2989366488 steps=  539 RMS= 0.97439E-03 Markov E=    -405.9354391     t=   569302.7
Qu     137675 E=     -380.6381015556 steps=  865 RMS= 0.93761E-03 Markov E=    -409.2989366     t=   569306.4
Qu     137676 E=     -409.2989195152 steps=  428 RMS= 0.94246E-03 Markov E=    -409.2989366     t=   569307.7
Qu     137677 E=     -403.6086428837 steps=  840 RMS= 0.83227E-03 Markov E=    -409.2989195     t=   569311.2
Qu     137678 E=     -385.3483190981 steps=  792 RMS= 0.92014E-03 Markov E=    -409.2989195     t=   569314.5
Qu     137679 E=     -395.1324018982 steps=  424 RMS= 0.93389E-03 Markov E=    -409.2989195     t=   569315.8
Qu     137680 E=     -409.2991573622 steps=  582 RMS= 0.79010E-03 Markov E=    -409.2989195     t=   569318.0
Qu     137681 E=     -405.9964173541 steps=  637 RMS= 0.99450E-03 Markov E=    -409.2991574     t=   569320.4
Qu     137682 E=     -409.2988989420 steps=  307 RMS= 0.98449E-03 Markov E=    -409.2991574     t=   569321.2
Qu     137683 E=     -382.3827140441 steps=  762 RMS= 0.65516E-03 Markov E=    -409.2988989     t=   569324.4
Qu     137684 E=     -371.6963817320 steps=  707 RMS= 0.87181E-03 Markov E=    -409.2988989     t=   569327.2
Qu     137685 E=     -409.2989027561 steps=  339 RMS= 0.96236E-03 Markov E=    -409.2988989     t=   569328.1
Qu     137686 E=     2985.9759916860 steps=  986 RMS= 0.47313E-03 Markov E=    -409.2989028     t=   569332.5
Qu     137687 E=     -398.7982794224 steps=  681 RMS= 0.74920E-03 Markov E=    -409.2989028     t=   569335.2
Qu     137688 E=     -402.7779915986 steps=  574 RMS= 0.85695E-03 Markov E=    -409.2989028     t=   569337.4
WARNING - Quench  137689  did not converge
Qu     137689 E=  1017378.6398932210 steps=10000 RMS= 0.16940     Markov E=    -409.2989028     t=   569393.8
Qu     137690 E=     -405.4265994098 steps=  743 RMS= 0.89254E-03 Markov E=    -409.2989028     t=   569396.7
Qu     137691 E=     -409.2989263954 steps=  570 RMS= 0.80399E-03 Markov E=    -409.2989028     t=   569398.8
Qu     137692 E=     -387.8415621540 steps=  622 RMS= 0.87457E-03 Markov E=    -409.2989264     t=   569401.2
Qu     137693 E=     2100.2130511108 steps=  725 RMS= 0.83840E-03 Markov E=    -409.2989264     t=   569404.2
Qu     137694 E=     -386.3725704228 steps=  886 RMS= 0.93816E-03 Markov E=    -409.2989264     t=   569408.0
Qu     137695 E=     -405.5552904474 steps=  337 RMS= 0.98840E-03 Markov E=    -409.2989264     t=   569408.9
Qu     137696 E=     -395.6830870091 steps=  875 RMS= 0.58697E-03 Markov E=    -409.2989264     t=   569412.8
Qu     137697 E=     -399.7657222033 steps=  540 RMS= 0.87646E-03 Markov E=    -409.2989264     t=   569414.7
Qu     137698 E=     -408.5694217232 steps=  526 RMS= 0.96588E-03 Markov E=    -409.2989264     t=   569416.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137699  did not converge
Qu     137699 E=  1771770.1328199960 steps= 9050 RMS= 0.64327E-01 Markov E=    -408.5694217     t=   569466.4
Qu     137700 E=     -375.1736932002 steps=  939 RMS= 0.95719E-03 Markov E=    -408.5694217     t=   569470.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     137701 E=     -386.6065336453 steps=  826 RMS= 0.61528E-03 Markov E=    -408.5694217     t=   569474.1
Qu     137702 E=     -396.2132655995 steps=  642 RMS= 0.97220E-03 Markov E=    -408.5694217     t=   569476.6
Qu     137703 E=     -404.5896656696 steps=  683 RMS= 0.92141E-03 Markov E=    -408.5694217     t=   569479.3
Qu     137704 E=     -380.9723717212 steps=  846 RMS= 0.63832E-03 Markov E=    -408.5694217     t=   569482.9
Qu     137705 E=     3278.6439537707 steps=  636 RMS= 0.88980E-03 Markov E=    -408.5694217     t=   569485.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137706  did not converge
Qu     137706 E=   432062.9809446621 steps= 6682 RMS= 0.74793E-02 Markov E=    -408.5694217     t=   569522.9
Qu     137707 E=     -400.9839759148 steps=  896 RMS= 0.79570E-03 Markov E=    -408.5694217     t=   569526.8
Qu     137708 E=     -404.3256213487 steps=  463 RMS= 0.72540E-03 Markov E=    -408.5694217     t=   569528.4
Qu     137709 E=     2116.9964082876 steps=  675 RMS= 0.79329E-03 Markov E=    -408.5694217     t=   569531.0
Qu     137710 E=     -404.5895025038 steps=  824 RMS= 0.84621E-03 Markov E=    -408.5694217     t=   569534.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137711  did not converge
Qu     137711 E=   388976.0665944681 steps= 9777 RMS= 0.87770E-02 Markov E=    -408.5694217     t=   569589.0
Qu     137712 E=     -408.5694302677 steps=  357 RMS= 0.95468E-03 Markov E=    -408.5694217     t=   569590.1
Qu     137713 E=     -393.3828299555 steps=  809 RMS= 0.62169E-03 Markov E=    -408.5694303     t=   569593.5
Qu     137714 E=     -373.6840377710 steps=  642 RMS= 0.69339E-03 Markov E=    -408.5694303     t=   569596.0
Qu     137715 E=     -377.4069324644 steps=  828 RMS= 0.95531E-03 Markov E=    -408.5694303     t=   569599.3
Qu     137716 E=     -392.0561220687 steps=  543 RMS= 0.86892E-03 Markov E=    -408.5694303     t=   569601.3
Qu     137717 E=     -388.3985656230 steps=  388 RMS= 0.75526E-03 Markov E=    -408.5694303     t=   569602.4
Qu     137718 E=     -403.9450869338 steps=  445 RMS= 0.74380E-03 Markov E=    -408.5694303     t=   569603.9
Qu     137719 E=     -404.0788808375 steps=  496 RMS= 0.74435E-03 Markov E=    -408.5694303     t=   569605.6
Qu     137720 E=     -386.9446634056 steps=  780 RMS= 0.77993E-03 Markov E=    -408.5694303     t=   569608.9
Qu     137721 E=   150739.1167455078 steps= 5159 RMS= 0.88846E-03 Markov E=    -408.5694303     t=   569637.3
Qu     137722 E=     -392.6081369376 steps=  662 RMS= 0.87036E-03 Markov E=    -408.5694303     t=   569640.0
Qu     137723 E=     -387.1967882125 steps=  850 RMS= 0.92598E-03 Markov E=    -408.5694303     t=   569643.5
Qu     137724 E=     -390.9125477561 steps=  680 RMS= 0.69586E-03 Markov E=    -408.5694303     t=   569646.2
Qu     137725 E=     -408.5694507663 steps=  488 RMS= 0.72815E-03 Markov E=    -408.5694303     t=   569648.0
Qu     137726 E=   147670.8245483544 steps= 4182 RMS= 0.77824E-03 Markov E=    -408.5694508     t=   569670.5
Qu     137727 E=     -405.6116796666 steps=  969 RMS= 0.60335E-03 Markov E=    -408.5694508     t=   569674.7
Qu     137728 E=     2109.6959788911 steps=  804 RMS= 0.86489E-03 Markov E=    -405.6116797     t=   569678.0
Qu     137729 E=     -383.9094627215 steps=  620 RMS= 0.89467E-03 Markov E=    -405.6116797     t=   569680.4
Qu     137730 E=     -394.4124958534 steps=  721 RMS= 0.84330E-03 Markov E=    -405.6116797     t=   569683.3
Qu     137731 E=     -405.5967324757 steps=  539 RMS= 0.80382E-03 Markov E=    -405.6116797     t=   569685.3
Qu     137732 E=     -396.1176311089 steps=  661 RMS= 0.63238E-03 Markov E=    -405.5967325     t=   569687.9
Qu     137733 E=   165250.5504030364 steps= 4063 RMS= 0.99951E-03 Markov E=    -405.5967325     t=   569709.5
Qu     137734 E=     -405.5963283377 steps=  476 RMS= 0.96021E-03 Markov E=    -405.5967325     t=   569711.1
Qu     137735 E=     -393.9426971939 steps=  608 RMS= 0.93684E-03 Markov E=    -405.5963283     t=   569713.4
Qu     137736 E=     -394.4687167032 steps=  607 RMS= 0.85786E-03 Markov E=    -405.5963283     t=   569715.7
Qu     137737 E=     -405.5963212978 steps=  417 RMS= 0.86582E-03 Markov E=    -405.5963283     t=   569717.0
Qu     137738 E=     -405.5963601115 steps=  727 RMS= 0.58135E-03 Markov E=    -405.5963213     t=   569720.0
Qu     137739 E=     -401.0551770812 steps=  584 RMS= 0.98532E-03 Markov E=    -405.5963601     t=   569722.2
Qu     137740 E=     -401.1994268396 steps=  571 RMS= 0.92713E-03 Markov E=    -405.5963601     t=   569724.4
Qu     137741 E=     -405.5963562304 steps=  564 RMS= 0.81054E-03 Markov E=    -405.5963601     t=   569726.5
Qu     137742 E=     -405.5963350634 steps=  446 RMS= 0.97575E-03 Markov E=    -405.5963562     t=   569727.9
Qu     137743 E=     -395.5215815913 steps=  801 RMS= 0.80842E-03 Markov E=    -405.5963351     t=   569731.3
WARNING - Quench  137744  did not converge
Qu     137744 E=   602942.5365304915 steps=10000 RMS= 0.93142E-01 Markov E=    -405.5963351     t=   569786.0
Qu     137745 E=     -391.1518189159 steps=  496 RMS= 0.98758E-03 Markov E=    -405.5963351     t=   569787.7
Qu     137746 E=     -404.7240628877 steps=  803 RMS= 0.64490E-03 Markov E=    -405.5963351     t=   569791.2
Qu     137747 E=     -397.3288855004 steps=  565 RMS= 0.92374E-03 Markov E=    -404.7240629     t=   569793.3
Qu     137748 E=     -404.7271973854 steps=  794 RMS= 0.73354E-03 Markov E=    -404.7240629     t=   569796.7
WARNING - Quench  137749  did not converge
Qu     137749 E=   390543.6308139318 steps=10000 RMS= 0.51405     Markov E=    -404.7271974     t=   569853.2
Qu     137750 E=     -409.2375616951 steps=  491 RMS= 0.92665E-03 Markov E=    -404.7271974     t=   569854.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     137751 E=     -401.7368765791 steps=  509 RMS= 0.95892E-03 Markov E=    -409.2375617     t=   569856.6
Qu     137752 E=     -408.3188412919 steps=  353 RMS= 0.96503E-03 Markov E=    -409.2375617     t=   569857.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137753  did not converge
Qu     137753 E=   374101.1509155644 steps= 9778 RMS= 0.69628E-02 Markov E=    -408.3188413     t=   569913.4
Qu     137754 E=     -401.6704084339 steps=  695 RMS= 0.86465E-03 Markov E=    -408.3188413     t=   569916.2
Qu     137755 E=     -386.4917857030 steps=  575 RMS= 0.97300E-03 Markov E=    -408.3188413     t=   569918.4
Qu     137756 E=     -408.3135153460 steps=  517 RMS= 0.84801E-03 Markov E=    -408.3188413     t=   569920.2
Qu     137757 E=     -391.3643283491 steps=  529 RMS= 0.91304E-03 Markov E=    -408.3135153     t=   569922.2
Qu     137758 E=     -404.7240383087 steps=  563 RMS= 0.87074E-03 Markov E=    -408.3135153     t=   569924.4
Qu     137759 E=     -404.7240300522 steps=  615 RMS= 0.75175E-03 Markov E=    -404.7240383     t=   569926.8
Qu     137760 E=     -404.7239663306 steps=  412 RMS= 0.99893E-03 Markov E=    -404.7240301     t=   569928.1
Qu     137761 E=     -404.7240343595 steps=  410 RMS= 0.93704E-03 Markov E=    -404.7239663     t=   569929.4
Qu     137762 E=     -405.0422358612 steps=  485 RMS= 0.96667E-03 Markov E=    -404.7240344     t=   569931.0
Qu     137763 E=     -406.3786332313 steps=  430 RMS= 0.98246E-03 Markov E=    -405.0422359     t=   569932.4
Qu     137764 E=     -405.0422171074 steps=  692 RMS= 0.94565E-03 Markov E=    -406.3786332     t=   569935.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137765  did not converge
Qu     137765 E=  1466574.0158569030 steps= 7400 RMS= 0.24242E-01 Markov E=    -406.3786332     t=   569976.6
WARNING - Quench  137766  did not converge
Qu     137766 E=  1049999.5936354370 steps=10000 RMS=  2.6973     Markov E=    -406.3786332     t=   570032.9
Qu     137767 E=     -391.3230482237 steps=  631 RMS= 0.81481E-03 Markov E=    -406.3786332     t=   570035.4
Qu     137768 E=     2982.4663411646 steps=  696 RMS= 0.97269E-03 Markov E=    -406.3786332     t=   570038.2
Qu     137769 E=     -392.8622903492 steps= 1269 RMS= 0.61130E-03 Markov E=    -406.3786332     t=   570044.1
Qu     137770 E=     -392.5721620553 steps=  565 RMS= 0.81122E-03 Markov E=    -406.3786332     t=   570046.2
Qu     137771 E=     -389.5670414513 steps=  632 RMS= 0.95825E-03 Markov E=    -406.3786332     t=   570048.7
Qu     137772 E=     -406.3786289028 steps=  434 RMS= 0.97840E-03 Markov E=    -406.3786332     t=   570050.1
Qu     137773 E=     -402.3862803684 steps=  710 RMS= 0.99756E-03 Markov E=    -406.3786289     t=   570053.0
Qu     137774 E=     -409.9937783044 steps=  860 RMS= 0.98765E-03 Markov E=    -406.3786289     t=   570056.8
WARNING - Quench  137775  did not converge
Qu     137775 E=  1771765.6247017170 steps=10000 RMS= 0.42653     Markov E=    -409.9937783     t=   570112.8
Qu     137776 E=     -397.4005393554 steps=  586 RMS= 0.90908E-03 Markov E=    -409.9937783     t=   570115.0
Qu     137777 E=     -398.1472428526 steps=  829 RMS= 0.68832E-03 Markov E=    -409.9937783     t=   570118.5
Qu     137778 E=     -405.2926934149 steps= 1121 RMS= 0.94666E-03 Markov E=    -409.9937783     t=   570123.6
Qu     137779 E=     -405.2926426878 steps=  457 RMS= 0.91281E-03 Markov E=    -409.9937783     t=   570125.1
Qu     137780 E=     -405.2979889801 steps=  527 RMS= 0.96382E-03 Markov E=    -409.9937783     t=   570127.0
Qu     137781 E=     -405.2797223742 steps=  677 RMS= 0.81270E-03 Markov E=    -409.9937783     t=   570129.7
Qu     137782 E=     -405.2926931112 steps=  626 RMS= 0.94104E-03 Markov E=    -409.9937783     t=   570132.1
Qu     137783 E=     -405.3065267751 steps=  794 RMS= 0.81500E-03 Markov E=    -409.9937783     t=   570135.5
Qu     137784 E=     -401.5019708051 steps=  821 RMS= 0.66004E-03 Markov E=    -409.9937783     t=   570138.9
Qu     137785 E=     -405.2926854471 steps=  527 RMS= 0.83622E-03 Markov E=    -409.9937783     t=   570140.8
Qu     137786 E=     -383.0781322701 steps=  974 RMS= 0.88682E-03 Markov E=    -409.9937783     t=   570145.1
Qu     137787 E=     -405.2926079192 steps=  433 RMS= 0.84192E-03 Markov E=    -409.9937783     t=   570146.5
Qu     137788 E=     -395.0706595056 steps=  495 RMS= 0.92969E-03 Markov E=    -409.9937783     t=   570148.2
Qu     137789 E=     -383.1347439170 steps=  532 RMS= 0.82947E-03 Markov E=    -409.9937783     t=   570150.1
Qu     137790 E=     -391.8545378931 steps=  511 RMS= 0.67934E-03 Markov E=    -409.9937783     t=   570151.9
Qu     137791 E=     -409.9938088215 steps=  363 RMS= 0.90650E-03 Markov E=    -409.9937783     t=   570152.9
Qu     137792 E=     -397.7433911000 steps=  643 RMS= 0.93889E-03 Markov E=    -409.9938088     t=   570155.5
Qu     137793 E=     -409.9938287571 steps=  441 RMS= 0.93950E-03 Markov E=    -409.9938088     t=   570156.9
Qu     137794 E=     2928.9552072096 steps=  929 RMS= 0.95095E-03 Markov E=    -409.9938288     t=   570161.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137795  did not converge
Qu     137795 E=   557876.0259953548 steps= 7948 RMS= 0.67359E-02 Markov E=    -409.9938288     t=   570205.6
Qu     137796 E=     -405.3075505961 steps=  691 RMS= 0.89057E-03 Markov E=    -409.9938288     t=   570208.3
Qu     137797 E=     -409.9938280792 steps=  382 RMS= 0.90066E-03 Markov E=    -409.9938288     t=   570209.5
Qu     137798 E=     -381.3502144441 steps= 1168 RMS= 0.92993E-03 Markov E=    -409.9938281     t=   570215.0
Qu     137799 E=     -409.9938368019 steps=  557 RMS= 0.96737E-03 Markov E=    -409.9938281     t=   570217.0
Qu     137800 E=     -398.5915110266 steps=  457 RMS= 0.84875E-03 Markov E=    -409.9938368     t=   570218.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     137801 E=     -407.5718779908 steps=  560 RMS= 0.86061E-03 Markov E=    -409.9938368     t=   570220.7
Qu     137802 E=     -405.2928624404 steps=  594 RMS= 0.92771E-03 Markov E=    -409.9938368     t=   570222.9
Qu     137803 E=     -398.6346143108 steps=  861 RMS= 0.97698E-03 Markov E=    -409.9938368     t=   570226.6
Qu     137804 E=     -396.5039277433 steps=  930 RMS= 0.78811E-03 Markov E=    -409.9938368     t=   570230.5
Qu     137805 E=     -392.5189525294 steps=  891 RMS= 0.85831E-03 Markov E=    -409.9938368     t=   570234.3
Qu     137806 E=     3000.2061559315 steps=  927 RMS= 0.85684E-03 Markov E=    -409.9938368     t=   570238.4
WARNING - Quench  137807  did not converge
Qu     137807 E=  1029142.7746804460 steps=10000 RMS= 0.59248     Markov E=    -409.9938368     t=   570294.5
Qu     137808 E=     -392.6486017158 steps=  477 RMS= 0.92485E-03 Markov E=    -409.9938368     t=   570296.2
Qu     137809 E=     2102.1878918641 steps=  972 RMS= 0.64726E-03 Markov E=    -409.9938368     t=   570300.6
Qu     137810 E=     -392.4662655986 steps=  510 RMS= 0.85867E-03 Markov E=    -409.9938368     t=   570302.4
Qu     137811 E=     -399.4541892989 steps=  746 RMS= 0.82917E-03 Markov E=    -409.9938368     t=   570305.5
Qu     137812 E=     -380.3765470346 steps=  602 RMS= 0.86927E-03 Markov E=    -409.9938368     t=   570307.8
Qu     137813 E=     -409.9938174675 steps=  477 RMS= 0.97448E-03 Markov E=    -409.9938368     t=   570309.4
Qu     137814 E=     -395.3234498550 steps=  594 RMS= 0.82071E-03 Markov E=    -409.9938175     t=   570311.7
Qu     137815 E=     -399.3957918017 steps=  523 RMS= 0.89767E-03 Markov E=    -409.9938175     t=   570313.6
Qu     137816 E=     -390.9429861423 steps=  697 RMS= 0.95234E-03 Markov E=    -409.9938175     t=   570316.5
Qu     137817 E=     -405.2926357777 steps=  510 RMS= 0.91204E-03 Markov E=    -409.9938175     t=   570318.3
Qu     137818 E=     -409.9938063628 steps=  343 RMS= 0.86841E-03 Markov E=    -409.9938175     t=   570319.3
Qu     137819 E=     -392.1249041063 steps=  545 RMS= 0.93741E-03 Markov E=    -409.9938064     t=   570321.2
Qu     137820 E=     -407.6824550221 steps=  632 RMS= 0.86170E-03 Markov E=    -409.9938064     t=   570323.7
Qu     137821 E=     -381.7759098789 steps=  603 RMS= 0.99584E-03 Markov E=    -409.9938064     t=   570325.9
Qu     137822 E=     -399.6685477435 steps=  780 RMS= 0.80768E-03 Markov E=    -409.9938064     t=   570329.1
WARNING - Quench  137823  did not converge
Qu     137823 E=  1061139.4712457390 steps=10000 RMS= 0.86980     Markov E=    -409.9938064     t=   570385.1
Qu     137824 E=     -405.2926694806 steps=  470 RMS= 0.86091E-03 Markov E=    -409.9938064     t=   570386.7
Qu     137825 E=     -388.4017650179 steps=  560 RMS= 0.96796E-03 Markov E=    -409.9938064     t=   570388.8
Qu     137826 E=     -391.2215979600 steps=  637 RMS= 0.97923E-03 Markov E=    -409.9938064     t=   570391.3
Qu     137827 E=     -409.9938078384 steps=  396 RMS= 0.89268E-03 Markov E=    -409.9938064     t=   570392.6
Qu     137828 E=     -409.9937400237 steps=  342 RMS= 0.96535E-03 Markov E=    -409.9938078     t=   570393.5
Qu     137829 E=     -380.3765391062 steps=  515 RMS= 0.92364E-03 Markov E=    -409.9937400     t=   570395.3
Qu     137830 E=     3277.2229100172 steps=  835 RMS= 0.95293E-03 Markov E=    -409.9937400     t=   570398.9
Qu     137831 E=     -394.9934862989 steps=  757 RMS= 0.98888E-03 Markov E=    -409.9937400     t=   570402.1
Qu     137832 E=     -385.0528397262 steps=  755 RMS= 0.85585E-03 Markov E=    -409.9937400     t=   570405.2
Qu     137833 E=     -402.9789125828 steps=  763 RMS= 0.94815E-03 Markov E=    -409.9937400     t=   570408.3
Qu     137834 E=     -409.9938374437 steps=  517 RMS= 0.88782E-03 Markov E=    -409.9937400     t=   570410.2
Qu     137835 E=     -397.7434118571 steps=  769 RMS= 0.86290E-03 Markov E=    -409.9938374     t=   570413.4
Qu     137836 E=     -387.9342699883 steps=  666 RMS= 0.70422E-03 Markov E=    -409.9938374     t=   570416.1
Qu     137837 E=     -409.8724745907 steps=  401 RMS= 0.98859E-03 Markov E=    -409.9938374     t=   570417.3
Qu     137838 E=     -403.5071838043 steps=  437 RMS= 0.98342E-03 Markov E=    -409.8724746     t=   570418.7
Qu     137839 E=     3284.5162393724 steps= 1062 RMS= 0.87320E-03 Markov E=    -409.8724746     t=   570423.4
Qu     137840 E=     -409.8724868807 steps=  424 RMS= 0.97858E-03 Markov E=    -409.8724746     t=   570424.8
Qu     137841 E=     -399.5463302203 steps=  666 RMS= 0.88716E-03 Markov E=    -409.8724869     t=   570427.5
Qu     137842 E=     2977.6479583469 steps=  810 RMS= 0.83968E-03 Markov E=    -409.8724869     t=   570430.8
Qu     137843 E=     -405.7243957867 steps=  583 RMS= 0.94986E-03 Markov E=    -409.8724869     t=   570432.9
Qu     137844 E=     -402.3039168588 steps=  710 RMS= 0.88092E-03 Markov E=    -409.8724869     t=   570435.8
Qu     137845 E=     -393.9362217884 steps= 1002 RMS= 0.81935E-03 Markov E=    -409.8724869     t=   570440.3
Qu     137846 E=     -405.8647070910 steps=  701 RMS= 0.88297E-03 Markov E=    -409.8724869     t=   570443.2
Qu     137847 E=     -405.7245692536 steps=  551 RMS= 0.88470E-03 Markov E=    -409.8724869     t=   570445.2
Qu     137848 E=     -389.1152018873 steps=  523 RMS= 0.83554E-03 Markov E=    -409.8724869     t=   570447.1
Qu     137849 E=     -387.8044279941 steps=  607 RMS= 0.90721E-03 Markov E=    -409.8724869     t=   570449.3
Qu     137850 E=     -405.7254413389 steps=  668 RMS= 0.95909E-03 Markov E=    -409.8724869     t=   570452.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     137851 E=     -387.8343538809 steps=  942 RMS= 0.86993E-03 Markov E=    -409.8724869     t=   570456.1
Qu     137852 E=     -405.7245732297 steps=  464 RMS= 0.96126E-03 Markov E=    -409.8724869     t=   570457.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137853  did not converge
Qu     137853 E=     3305.1054843518 steps=  998 RMS= 0.12377     Markov E=    -409.8724869     t=   570462.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137854  did not converge
Qu     137854 E=   374103.3424489421 steps= 6617 RMS= 0.11630E-01 Markov E=    -409.8724869     t=   570499.9
Qu     137855 E=     -405.7244398766 steps=  677 RMS= 0.78586E-03 Markov E=    -409.8724869     t=   570502.6
Qu     137856 E=     -385.9447425482 steps=  731 RMS= 0.89590E-03 Markov E=    -409.8724869     t=   570505.7
Qu     137857 E=     -405.7244316504 steps=  644 RMS= 0.71297E-03 Markov E=    -409.8724869     t=   570508.3
Qu     137858 E=     2106.1882902503 steps=  594 RMS= 0.72244E-03 Markov E=    -409.8724869     t=   570510.5
Qu     137859 E=     -405.7244046692 steps=  507 RMS= 0.97937E-03 Markov E=    -409.8724869     t=   570512.3
Qu     137860 E=     -401.2671285489 steps=  396 RMS= 0.92114E-03 Markov E=    -409.8724869     t=   570513.6
Qu     137861 E=     -409.8725091220 steps= 1000 RMS= 0.89658E-03 Markov E=    -401.2671285     t=   570518.1
Qu     137862 E=     -401.7898493479 steps=  592 RMS= 0.88095E-03 Markov E=    -409.8725091     t=   570520.4
Qu     137863 E=     -409.6793237140 steps=  416 RMS= 0.96639E-03 Markov E=    -409.8725091     t=   570521.7
Qu     137864 E=     -405.7243725506 steps=  499 RMS= 0.98888E-03 Markov E=    -409.6793237     t=   570523.4
Qu     137865 E=     -378.0891882263 steps=  932 RMS= 0.72069E-03 Markov E=    -409.6793237     t=   570527.5
Qu     137866 E=     -386.0282916871 steps=  764 RMS= 0.87885E-03 Markov E=    -409.6793237     t=   570530.6
Qu     137867 E=     -403.1380249531 steps=  466 RMS= 0.97190E-03 Markov E=    -409.6793237     t=   570532.1
Qu     137868 E=     -405.7242675575 steps=  513 RMS= 0.89996E-03 Markov E=    -409.6793237     t=   570533.9
Qu     137869 E=     -405.7244396931 steps=  635 RMS= 0.83696E-03 Markov E=    -405.7242676     t=   570536.4
Qu     137870 E=     -405.7244176781 steps=  624 RMS= 0.73134E-03 Markov E=    -405.7244397     t=   570538.8
Qu     137871 E=     -409.6792933224 steps=  752 RMS= 0.92856E-03 Markov E=    -405.7244177     t=   570541.9
Qu     137872 E=     -405.7924671681 steps=  910 RMS= 0.97373E-03 Markov E=    -409.6792933     t=   570546.0
Qu     137873 E=     -405.7243507350 steps=  942 RMS= 0.93405E-03 Markov E=    -409.6792933     t=   570550.2
Qu     137874 E=     3279.3478797007 steps=  928 RMS= 0.92158E-03 Markov E=    -409.6792933     t=   570554.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137875  did not converge
Qu     137875 E=     1129.2478474375 steps=   98 RMS=  20849.     Markov E=    -409.6792933     t=   570555.3
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     137876 E=     -405.7244347485 steps=  507 RMS= 0.85233E-03 Markov E=    -409.6792933     t=   570557.0
Qu     137877 E=     -405.7244431349 steps=  776 RMS= 0.76519E-03 Markov E=    -409.6792933     t=   570560.3
Qu     137878 E=     -405.7245659977 steps=  525 RMS= 0.99706E-03 Markov E=    -409.6792933     t=   570562.2
Qu     137879 E=   148740.5303378092 steps= 5203 RMS= 0.85037E-03 Markov E=    -409.6792933     t=   570590.8
Qu     137880 E=     -405.7245348437 steps=  763 RMS= 0.99454E-03 Markov E=    -409.6792933     t=   570594.0
WARNING - Quench  137881  did not converge
Qu     137881 E=   401909.6704629555 steps=10000 RMS= 0.25127E-01 Markov E=    -409.6792933     t=   570651.1
Qu     137882 E=     -409.6793135722 steps=  332 RMS= 0.78618E-03 Markov E=    -409.6792933     t=   570652.0
Qu     137883 E=     -388.7732818578 steps=  691 RMS= 0.95067E-03 Markov E=    -409.6793136     t=   570654.8
Qu     137884 E=     -396.4215103492 steps=  501 RMS= 0.94744E-03 Markov E=    -409.6793136     t=   570656.5
Qu     137885 E=     -390.1193591646 steps=  634 RMS= 0.74521E-03 Markov E=    -409.6793136     t=   570659.0
Qu     137886 E=     -409.8731336480 steps=  853 RMS= 0.81693E-03 Markov E=    -409.6793136     t=   570662.7
Qu     137887 E=     -403.2272187982 steps=  524 RMS= 0.94205E-03 Markov E=    -409.8731336     t=   570664.7
Qu     137888 E=     -388.7427658457 steps=  970 RMS= 0.89116E-03 Markov E=    -409.8731336     t=   570669.0
Qu     137889 E=     -392.5520897428 steps=  617 RMS= 0.87119E-03 Markov E=    -409.8731336     t=   570671.4
Qu     137890 E=     -382.7110877086 steps=  846 RMS= 0.72581E-03 Markov E=    -409.8731336     t=   570675.0
Qu     137891 E=     -379.1565366665 steps=  717 RMS= 0.87397E-03 Markov E=    -409.8731336     t=   570677.8
Qu     137892 E=     -396.3035019575 steps=  599 RMS= 0.78842E-03 Markov E=    -409.8731336     t=   570680.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  137893  did not converge
Qu     137893 E=     -393.1389390325 steps=  994 RMS=  50.028     Markov E=    -409.8731336     t=   570684.5
Qu     137894 E=     3323.1371303163 steps= 1168 RMS= 0.88937E-03 Markov E=    -409.8731336     t=   570690.0
Qu     137895 E=     3264.2246528890 steps=  861 RMS= 0.96808E-03 Markov E=    -409.8731336     t=   570693.7
Qu     137896 E=     -398.1620620732 steps=  814 RMS= 0.96875E-03 Markov E=    -409.8731336     t=   570697.2
Qu     137897 E=     -405.2979678610 steps=  984 RMS= 0.70328E-03 Markov E=    -409.8731336     t=   570701.6
Qu     137898 E=     -409.8724775177 steps=  368 RMS= 0.92310E-03 Markov E=    -409.8731336     t=   570702.7
Qu     137899 E=     -391.6029069314 steps=  641 RMS= 0.86024E-03 Markov E=    -409.8724775     t=   570705.2
WARNING - Quench  137900  did not converge
Qu     137900 E=  1063076.1841626420 steps=10000 RMS=  2.5982     Markov E=    -409.8724775     t=   570761.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     137901 E=     -405.7244062772 steps=  697 RMS= 0.94763E-03 Markov E=    -409.8724775     t=   570764.0
Qu     137902 E=     -405.7244140148 steps=  734 RMS= 0.81401E-03 Markov E=    -409.8724775     t=   570767.1
Qu     137903 E=     3286.5708791131 steps=  934 RMS= 0.80582E-03 Markov E=    -409.8724775     t=   570771.1
Qu     137904 E=     -401.7059986410 steps=  992 RMS= 0.99098E-03 Markov E=    -409.8724775     t=   570775.4
Qu     137905 E=     -399.7378808295 steps=  491 RMS= 0.97293E-03 Markov E=    -409.8724775     t=   570777.1
Qu     137906 E=     -397.4936825501 steps=  595 RMS= 0.88828E-03 Markov E=    -409.8724775     t=   570779.4
Qu     137907 E=     -382.2737083036 steps=  766 RMS= 0.91004E-03 Markov E=    -409.8724775     t=   570782.6
Qu     137908 E=     -405.7244048123 steps=  656 RMS= 0.65154E-03 Markov E=    -409.8724775     t=   570785.2
Qu     137909 E=     -394.6348936264 steps=  654 RMS= 0.71145E-03 Markov E=    -409.8724775     t=   570787.8
Qu     137910 E=     -409.8724911881 steps=  584 RMS= 0.79479E-03 Markov E=    -409.8724775     t=   570790.0
Qu     137911 E=     -405.7244161048 steps=  450 RMS= 0.98728E-03 Markov E=    -409.8724912     t=   570791.5
Qu     137912 E=     -403.0900709916 steps=  842 RMS= 0.92202E-03 Markov E=    -409.8724912     t=   570795.1
Qu     137913 E=     -400.8849159594 steps=  632 RMS= 0.86826E-03 Markov E=    -409.8724912     t=   570797.5
Qu     137914 E=     -400.8849178530 steps=  454 RMS= 0.89851E-03 Markov E=    -409.8724912     t=   570799.0
Qu     137915 E=     -406.2064368852 steps=  645 RMS= 0.97150E-03 Markov E=    -409.8724912     t=   570801.5
Qu     137916 E=     -398.7544459322 steps=  528 RMS= 0.69231E-03 Markov E=    -409.8724912     t=   570803.4
Qu     137917 E=     -405.7244093369 steps=  641 RMS= 0.95255E-03 Markov E=    -409.8724912     t=   570805.9
Qu     137918 E=     -396.6482425191 steps=  692 RMS= 0.68918E-03 Markov E=    -409.8724912     t=   570808.7
Qu     137919 E=     -393.9603181588 steps=  723 RMS= 0.91230E-03 Markov E=    -409.8724912     t=   570811.7
Qu     137920 E=     -403.7357499941 steps=  910 RMS= 0.92327E-03 Markov E=    -409.8724912     t=   570815.7
Qu     137921 E=     -405.7244039678 steps=  430 RMS= 0.96076E-03 Markov E=    -409.8724912     t=   570817.1
Qu     137922 E=     -405.7244201887 steps=  528 RMS= 0.85639E-03 Markov E=    -409.8724912     t=   570819.0
Qu     137923 E=     -386.7623502423 steps=  524 RMS= 0.95429E-03 Markov E=    -409.8724912     t=   570820.8
Qu     137924 E=     -404.5945290516 steps=  739 RMS= 0.82857E-03 Markov E=    -409.8724912     t=   570823.9
Qu     137925 E=     -389.0714949622 steps=  947 RMS= 0.84272E-03 Markov E=    -404.5945291     t=   570828.1
Qu     137926 E=     -405.7244258697 steps=  635 RMS= 0.83577E-03 Markov E=    -404.5945291     t=   570830.7
Qu     137927 E=     -388.4372590642 steps=  756 RMS= 0.80077E-03 Markov E=    -405.7244259     t=   570833.8
WARNING - Quench  137928  did not converge
Qu     137928 E=  1057416.9515894660 steps=10000 RMS=  4.5159     Markov E=    -405.7244259     t=   570890.1
Qu     137929 E=     -398.0171480412 steps=  510 RMS= 0.74906E-03 Markov E=    -405.7244259     t=   570891.8
Qu     137930 E=     -405.7243993262 steps=  409 RMS= 0.67161E-03 Markov E=    -405.7244259     t=   570893.1
Qu     137931 E=     -391.9280453045 steps=  561 RMS= 0.82463E-03 Markov E=    -405.7243993     t=   570895.1
Qu     137932 E=     -405.7414970923 steps=  688 RMS= 0.71566E-03 Markov E=    -405.7243993     t=   570897.9
Qu     137933 E=   149983.6955677423 steps= 6542 RMS= 0.97971E-03 Markov E=    -405.7414971     t=   570933.6
Qu     137934 E=     -395.4449419273 steps=  843 RMS= 0.98648E-03 Markov E=    -405.7414971     t=   570937.3
Qu     137935 E=     -382.6230266641 steps=  579 RMS= 0.95977E-03 Markov E=    -405.7414971     t=   570939.5
Qu     137936 E=     2979.8213881429 steps=  921 RMS= 0.95867E-03 Markov E=    -405.7414971     t=   570943.6
Qu     137937 E=     -379.8238386039 steps=  920 RMS= 0.99212E-03 Markov E=    -405.7414971     t=   570947.7
Qu     137938 E=     -401.2262585488 steps=  468 RMS= 0.89538E-03 Markov E=    -405.7414971     t=   570949.3
Qu     137939 E=     -405.7244295228 steps=  502 RMS= 0.96814E-03 Markov E=    -405.7414971     t=   570951.1
Qu     137940 E=     -401.7898373090 steps=  447 RMS= 0.99166E-03 Markov E=    -405.7244295     t=   570952.6
Qu     137941 E=     -401.7897322600 steps=  872 RMS= 0.98381E-03 Markov E=    -401.7898373     t=   570956.4
Qu     137942 E=     -405.7243956088 steps=  569 RMS= 0.87077E-03 Markov E=    -401.7897323     t=   570958.6
Qu     137943 E=     -405.7244239862 steps=  426 RMS= 0.92105E-03 Markov E=    -405.7243956     t=   570959.9
Qu     137944 E=     -405.7250376672 steps=  575 RMS= 0.94917E-03 Markov E=    -405.7244240     t=   570962.1
Qu     137945 E=   147665.5652860710 steps= 4321 RMS= 0.97546E-03 Markov E=    -405.7250377     t=   570985.9
Qu     137946 E=     -405.7245664073 steps=  549 RMS= 0.84052E-03 Markov E=    -405.7250377     t=   570987.9
Qu     137947 E=     -405.7244107808 steps=  524 RMS= 0.82813E-03 Markov E=    -405.7245664     t=   570989.8
Qu     137948 E=     -405.7243994130 steps=  562 RMS= 0.95528E-03 Markov E=    -405.7244108     t=   570991.9
Qu     137949 E=     -389.0130887345 steps=  627 RMS= 0.84259E-03 Markov E=    -405.7243994     t=   570994.3
Qu     137950 E=     -388.7610139322 steps=  641 RMS= 0.97040E-03 Markov E=    -405.7243994     t=   570996.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     137951 E=     -405.7244396479 steps=  518 RMS= 0.96578E-03 Markov E=    -405.7243994     t=   570998.6
Qu     137952 E=     -396.9253870286 steps=  608 RMS= 0.88110E-03 Markov E=    -405.7244396     t=   571001.0
Qu     137953 E=     -405.7602767023 steps=  741 RMS= 0.82807E-03 Markov E=    -405.7244396     t=   571004.0
Qu     137954 E=     -386.4272885933 steps=  610 RMS= 0.87814E-03 Markov E=    -405.7602767     t=   571006.3
Qu     137955 E=     -405.7243929483 steps=  419 RMS= 0.89639E-03 Markov E=    -405.7602767     t=   571007.6
Qu     137956 E=     -399.9695517221 steps=  544 RMS= 0.82053E-03 Markov E=    -405.7243929     t=   571009.6
Qu     137957 E=     -396.6482527648 steps=  443 RMS= 0.86612E-03 Markov E=    -405.7243929     t=   571011.0
Qu     137958 E=     -403.1380388760 steps=  592 RMS= 0.93984E-03 Markov E=    -405.7243929     t=   571013.3
Qu     137959 E=     -403.1322277905 steps=  685 RMS= 0.95292E-03 Markov E=    -403.1380389     t=   571016.0
Qu     137960 E=     -407.3731853728 steps=  791 RMS= 0.86975E-03 Markov E=    -403.1322278     t=   571019.3
Qu     137961 E=     -398.0518462991 steps=  593 RMS= 0.90697E-03 Markov E=    -407.3731854     t=   571021.6
Qu     137962 E=     -380.6533884095 steps=  515 RMS= 0.90329E-03 Markov E=    -407.3731854     t=   571023.4
Qu     137963 E=     -403.1380437258 steps=  419 RMS= 0.98652E-03 Markov E=    -407.3731854     t=   571024.7
Qu     137964 E=     -407.3262892221 steps=  452 RMS= 0.93261E-03 Markov E=    -407.3731854     t=   571026.2
Qu     137965 E=     -380.3341994610 steps=  767 RMS= 0.98257E-03 Markov E=    -407.3262892     t=   571029.3
Qu     137966 E=     -407.3263025621 steps=  461 RMS= 0.84897E-03 Markov E=    -407.3262892     t=   571030.8
Qu     137967 E=     -403.1405847194 steps=  735 RMS= 0.67812E-03 Markov E=    -407.3263026     t=   571033.8
Qu     137968 E=     -397.2854487892 steps=  462 RMS= 0.99341E-03 Markov E=    -407.3263026     t=   571035.3
Qu     137969 E=     -399.9617074258 steps=  746 RMS= 0.87746E-03 Markov E=    -407.3263026     t=   571038.2
Qu     137970 E=     -392.9410366683 steps=  625 RMS= 0.79851E-03 Markov E=    -407.3263026     t=   571040.6
Qu     137971 E=     -404.9982477059 steps=  473 RMS= 0.89246E-03 Markov E=    -407.3263026     t=   571042.2
Qu     137972 E=     -390.1040808482 steps=  661 RMS= 0.74081E-03 Markov E=    -404.9982477     t=   571044.8
Qu     137973 E=     -404.9982548952 steps=  468 RMS= 0.97896E-03 Markov E=    -404.9982477     t=   571046.3
Qu     137974 E=     -404.9982554632 steps=  458 RMS= 0.97478E-03 Markov E=    -404.9982549     t=   571047.8
Qu     137975 E=     -391.8324295831 steps=  414 RMS= 0.87363E-03 Markov E=    -404.9982555     t=   571049.1
Qu     137976 E=     -396.8258385511 steps=  460 RMS= 0.78840E-03 Markov E=    -404.9982555     t=   571050.6
Qu     137977 E=     -398.6223546015 steps=  877 RMS= 0.92136E-03 Markov E=    -404.9982555     t=   571054.4
Qu     137978 E=     -398.1621212648 steps=  443 RMS= 0.89504E-03 Markov E=    -404.9982555     t=   571055.8
Qu     137979 E=     -403.1380668321 steps=  507 RMS= 0.82892E-03 Markov E=    -404.9982555     t=   571057.6
Qu     137980 E=     -404.9982228684 steps=  343 RMS= 0.73161E-03 Markov E=    -404.9982555     t=   571058.5
Qu     137981 E=     -398.6269122422 steps=  806 RMS= 0.69554E-03 Markov E=    -404.9982229     t=   571061.8
Qu     137982 E=     -397.2854150716 steps=  611 RMS= 0.93872E-03 Markov E=    -404.9982229     t=   571064.1
Qu     137983 E=     -398.6236046219 steps=  679 RMS= 0.73567E-03 Markov E=    -404.9982229     t=   571066.8
Qu     137984 E=     -397.2854448127 steps=  451 RMS= 0.95809E-03 Markov E=    -404.9982229     t=   571068.3
Qu     137985 E=     -387.3322981568 steps=  809 RMS= 0.76253E-03 Markov E=    -404.9982229     t=   571071.7
Qu     137986 E=     -398.6524549949 steps=  678 RMS= 0.96089E-03 Markov E=    -404.9982229     t=   571074.4
Qu     137987 E=     -391.8324965464 steps=  423 RMS= 0.69749E-03 Markov E=    -404.9982229     t=   571075.7
Qu     137988 E=     -393.4341224693 steps=  761 RMS= 0.71741E-03 Markov E=    -404.9982229     t=   571078.9
Qu     137989 E=     -404.9982568423 steps=  408 RMS= 0.99056E-03 Markov E=    -404.9982229     t=   571080.1
Qu     137990 E=     -391.5146915732 steps=  669 RMS= 0.84283E-03 Markov E=    -404.9982568     t=   571082.8
Qu     137991 E=     -390.1195759825 steps=  649 RMS= 0.81125E-03 Markov E=    -404.9982568     t=   571085.3
WARNING - Quench  137992  did not converge
Qu     137992 E=   989659.1853856932 steps=10000 RMS= 0.72287     Markov E=    -404.9982568     t=   571141.1
Qu     137993 E=     -395.6321629116 steps=  448 RMS= 0.95003E-03 Markov E=    -404.9982568     t=   571142.5
Qu     137994 E=     -397.2854539686 steps=  615 RMS= 0.85075E-03 Markov E=    -404.9982568     t=   571144.9
Qu     137995 E=     -391.2359278911 steps=  822 RMS= 0.87948E-03 Markov E=    -404.9982568     t=   571148.4
Qu     137996 E=     -392.2688341791 steps=  630 RMS= 0.93545E-03 Markov E=    -404.9982568     t=   571150.8
Qu     137997 E=     -404.9982519590 steps=  454 RMS= 0.95963E-03 Markov E=    -404.9982568     t=   571152.4
Qu     137998 E=     -398.3573279401 steps=  803 RMS= 0.62321E-03 Markov E=    -404.9982520     t=   571155.7
Qu     137999 E=     -398.5755390310 steps=  414 RMS= 0.86661E-03 Markov E=    -404.9982520     t=   571157.0
Qu     138000 E=     -394.9752542513 steps=  655 RMS= 0.89279E-03 Markov E=    -404.9982520     t=   571159.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     138001 E=     -397.2854493986 steps=  427 RMS= 0.97455E-03 Markov E=    -404.9982520     t=   571161.0
Qu     138002 E=     -404.9982303614 steps=  394 RMS= 0.98366E-03 Markov E=    -404.9982520     t=   571162.2
Qu     138003 E=     -387.2156762282 steps=  486 RMS= 0.79547E-03 Markov E=    -404.9982304     t=   571163.9
Qu     138004 E=     -404.9982283708 steps=  330 RMS= 0.97980E-03 Markov E=    -404.9982304     t=   571164.8
Qu     138005 E=     -398.5755725911 steps=  614 RMS= 0.89140E-03 Markov E=    -404.9982284     t=   571167.2
Qu     138006 E=     -398.5755644721 steps=  541 RMS= 0.96528E-03 Markov E=    -404.9982284     t=   571169.1
Qu     138007 E=     -397.2854580624 steps=  439 RMS= 0.85344E-03 Markov E=    -404.9982284     t=   571170.5
Qu     138008 E=     -390.9374525533 steps=  681 RMS= 0.95521E-03 Markov E=    -404.9982284     t=   571173.3
Qu     138009 E=     -398.5755825020 steps=  454 RMS= 0.88489E-03 Markov E=    -404.9982284     t=   571174.7
Qu     138010 E=     -401.3210122957 steps=  926 RMS= 0.95629E-03 Markov E=    -404.9982284     t=   571178.8
Qu     138011 E=     -398.5755667110 steps=  654 RMS= 0.97295E-03 Markov E=    -404.9982284     t=   571181.4
Qu     138012 E=     -407.3262884945 steps=  684 RMS= 0.80746E-03 Markov E=    -404.9982284     t=   571184.1
Qu     138013 E=     -390.8992304414 steps=  519 RMS= 0.83833E-03 Markov E=    -407.3262885     t=   571186.0
Qu     138014 E=     -389.3244951672 steps=  414 RMS= 0.99814E-03 Markov E=    -407.3262885     t=   571187.2
Qu     138015 E=     -388.1510919019 steps=  541 RMS= 0.99132E-03 Markov E=    -407.3262885     t=   571189.2
Qu     138016 E=     -388.2384659724 steps=  951 RMS= 0.95680E-03 Markov E=    -407.3262885     t=   571193.4
Qu     138017 E=     -407.3262909709 steps=  406 RMS= 0.89343E-03 Markov E=    -407.3262885     t=   571194.6
Qu     138018 E=     -401.0255273397 steps=  707 RMS= 0.58116E-03 Markov E=    -407.3262910     t=   571197.5
Qu     138019 E=     -402.0210233500 steps=  396 RMS= 0.97355E-03 Markov E=    -407.3262910     t=   571198.7
Qu     138020 E=     -396.3654588668 steps=  774 RMS= 0.99254E-03 Markov E=    -407.3262910     t=   571201.8
Qu     138021 E=     2097.2561870639 steps=  734 RMS= 0.97125E-03 Markov E=    -407.3262910     t=   571204.8
Qu     138022 E=     -401.7898620734 steps=  546 RMS= 0.84815E-03 Markov E=    -407.3262910     t=   571206.8
Qu     138023 E=     -397.6265672065 steps=  526 RMS= 0.90289E-03 Markov E=    -407.3262910     t=   571208.7
Qu     138024 E=     -403.1380559539 steps=  428 RMS= 0.87825E-03 Markov E=    -407.3262910     t=   571210.0
Qu     138025 E=     -403.1380574306 steps=  494 RMS= 0.77411E-03 Markov E=    -407.3262910     t=   571211.8
Qu     138026 E=     -402.6120919422 steps=  476 RMS= 0.85743E-03 Markov E=    -407.3262910     t=   571213.4
Qu     138027 E=     -407.6824208878 steps=  357 RMS= 0.97742E-03 Markov E=    -407.3262910     t=   571214.4
Qu     138028 E=     -407.6824294692 steps=  335 RMS= 0.80549E-03 Markov E=    -407.6824209     t=   571215.4
Qu     138029 E=     -407.6824433862 steps=  392 RMS= 0.88920E-03 Markov E=    -407.6824295     t=   571216.6
Qu     138030 E=     -402.6121526655 steps=  428 RMS= 0.86584E-03 Markov E=    -407.6824434     t=   571217.9
Qu     138031 E=     -389.4983126765 steps=  731 RMS= 0.96503E-03 Markov E=    -407.6824434     t=   571220.9
Qu     138032 E=     -401.7898516783 steps=  474 RMS= 0.97400E-03 Markov E=    -407.6824434     t=   571222.6
Qu     138033 E=     -402.6121408641 steps=  684 RMS= 0.94759E-03 Markov E=    -407.6824434     t=   571225.3
Qu     138034 E=     -402.6121165874 steps=  468 RMS= 0.98920E-03 Markov E=    -407.6824434     t=   571227.0
Qu     138035 E=     -407.6824421961 steps=  466 RMS= 0.95842E-03 Markov E=    -407.6824434     t=   571228.5
Qu     138036 E=     -389.2455229854 steps=  655 RMS= 0.90423E-03 Markov E=    -407.6824422     t=   571231.1
Qu     138037 E=     -402.6188826144 steps=  506 RMS= 0.98077E-03 Markov E=    -407.6824422     t=   571232.8
Qu     138038 E=     -402.6120945373 steps=  403 RMS= 0.84552E-03 Markov E=    -407.6824422     t=   571234.1
Qu     138039 E=     -406.7097631939 steps=  655 RMS= 0.68571E-03 Markov E=    -407.6824422     t=   571236.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138040  did not converge
Qu     138040 E=   550033.6913435861 steps= 8414 RMS= 0.44842E-02 Markov E=    -407.6824422     t=   571283.5
Qu     138041 E=     -402.6121122103 steps=  489 RMS= 0.92047E-03 Markov E=    -407.6824422     t=   571285.2
Qu     138042 E=     -394.2908754973 steps=  456 RMS= 0.80084E-03 Markov E=    -407.6824422     t=   571286.7
Qu     138043 E=     -407.6824372338 steps=  418 RMS= 0.82562E-03 Markov E=    -407.6824422     t=   571288.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138044  did not converge
Qu     138044 E=   557874.5331938263 steps= 6644 RMS= 0.48178E-02 Markov E=    -407.6824372     t=   571325.6
Qu     138045 E=     -379.1053565630 steps=  840 RMS= 0.73205E-03 Markov E=    -407.6824372     t=   571329.1
Qu     138046 E=     -385.9171395924 steps=  914 RMS= 0.98073E-03 Markov E=    -407.6824372     t=   571333.1
Qu     138047 E=     -396.1343091177 steps=  420 RMS= 0.91551E-03 Markov E=    -407.6824372     t=   571334.5
Qu     138048 E=     -379.3476346236 steps=  876 RMS= 0.77650E-03 Markov E=    -407.6824372     t=   571338.0
Qu     138049 E=     2091.5965813981 steps=  828 RMS= 0.72513E-03 Markov E=    -407.6824372     t=   571341.6
Qu     138050 E=     -407.6824489487 steps=  384 RMS= 0.55465E-03 Markov E=    -407.6824372     t=   571342.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     138051 E=     -396.4184807599 steps=  416 RMS= 0.74391E-03 Markov E=    -407.6824489     t=   571344.1
Qu     138052 E=     -396.0778268643 steps=  398 RMS= 0.81123E-03 Markov E=    -407.6824489     t=   571345.3
Qu     138053 E=     -402.6121052418 steps=  446 RMS= 0.86223E-03 Markov E=    -407.6824489     t=   571346.8
Qu     138054 E=     -407.6824017940 steps=  315 RMS= 0.84681E-03 Markov E=    -407.6824489     t=   571347.6
Qu     138055 E=     -394.9681508194 steps=  445 RMS= 0.97958E-03 Markov E=    -407.6824018     t=   571349.1
Qu     138056 E=     -390.7890193619 steps=  514 RMS= 0.70573E-03 Markov E=    -407.6824018     t=   571350.9
Qu     138057 E=     -381.8987421197 steps=  547 RMS= 0.97530E-03 Markov E=    -407.6824018     t=   571352.9
Qu     138058 E=     -388.7146268212 steps=  826 RMS= 0.97054E-03 Markov E=    -407.6824018     t=   571356.5
Qu     138059 E=     -397.9110647666 steps=  479 RMS= 0.99385E-03 Markov E=    -407.6824018     t=   571358.1
Qu     138060 E=     -402.6120878759 steps=  466 RMS= 0.98492E-03 Markov E=    -407.6824018     t=   571359.7
Qu     138061 E=     -407.6824242669 steps=  612 RMS= 0.90725E-03 Markov E=    -407.6824018     t=   571362.1
Qu     138062 E=     -402.6120742173 steps=  702 RMS= 0.87478E-03 Markov E=    -407.6824243     t=   571364.9
Qu     138063 E=     -402.6121608301 steps=  477 RMS= 0.93761E-03 Markov E=    -407.6824243     t=   571366.5
Qu     138064 E=     -402.6120838224 steps=  380 RMS= 0.91931E-03 Markov E=    -407.6824243     t=   571367.6
Qu     138065 E=     -402.6120503920 steps=  506 RMS= 0.88105E-03 Markov E=    -407.6824243     t=   571369.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138066  did not converge
Qu     138066 E=  1971322.7383353170 steps= 9306 RMS= 0.90330E-01 Markov E=    -407.6824243     t=   571421.3
Qu     138067 E=     -392.7157079748 steps=  471 RMS= 0.93433E-03 Markov E=    -407.6824243     t=   571422.8
Qu     138068 E=     -407.6823887447 steps=  417 RMS= 0.91341E-03 Markov E=    -407.6824243     t=   571424.1
Qu     138069 E=     -402.6121198400 steps= 1026 RMS= 0.88360E-03 Markov E=    -407.6823887     t=   571428.8
Qu     138070 E=     -407.6824253365 steps=  424 RMS= 0.95132E-03 Markov E=    -407.6823887     t=   571430.1
Qu     138071 E=     -397.9110822798 steps=  458 RMS= 0.91329E-03 Markov E=    -407.6824253     t=   571431.7
Qu     138072 E=     -402.6120964445 steps=  489 RMS= 0.97221E-03 Markov E=    -407.6824253     t=   571433.3
Qu     138073 E=     -407.6824512348 steps=  637 RMS= 0.93339E-03 Markov E=    -407.6824253     t=   571435.9
Qu     138074 E=     -394.9681518052 steps=  499 RMS= 0.92394E-03 Markov E=    -407.6824512     t=   571437.6
Qu     138075 E=     -389.2455923878 steps=  600 RMS= 0.82250E-03 Markov E=    -407.6824512     t=   571439.9
Qu     138076 E=     -407.6824607294 steps=  498 RMS= 0.98617E-03 Markov E=    -407.6824512     t=   571441.6
WARNING - Quench  138077  did not converge
Qu     138077 E=   374103.8802222142 steps=10000 RMS= 0.36490E-01 Markov E=    -407.6824607     t=   571498.4
Qu     138078 E=     -407.6824337959 steps=  424 RMS= 0.98965E-03 Markov E=    -407.6824607     t=   571499.7
Qu     138079 E=     -402.6121179522 steps=  439 RMS= 0.85229E-03 Markov E=    -407.6824338     t=   571501.1
Qu     138080 E=     -387.2566707616 steps=  563 RMS= 0.59669E-03 Markov E=    -407.6824338     t=   571503.1
Qu     138081 E=     -402.6121134592 steps=  432 RMS= 0.68390E-03 Markov E=    -407.6824338     t=   571504.5
Qu     138082 E=     -398.1283035182 steps=  664 RMS= 0.79466E-03 Markov E=    -407.6824338     t=   571507.2
Qu     138083 E=     -407.6824439631 steps=  443 RMS= 0.95616E-03 Markov E=    -407.6824338     t=   571508.6
Qu     138084 E=     -407.6824226755 steps=  404 RMS= 0.99058E-03 Markov E=    -407.6824440     t=   571509.9
Qu     138085 E=     2105.9997343761 steps=  821 RMS= 0.87592E-03 Markov E=    -407.6824227     t=   571513.4
Qu     138086 E=     -402.6120912595 steps=  628 RMS= 0.94700E-03 Markov E=    -407.6824227     t=   571515.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138087  did not converge
Qu     138087 E=     -388.9767006721 steps=  995 RMS= 0.28328E-02 Markov E=    -407.6824227     t=   571520.5
Qu     138088 E=     -387.0778951583 steps=  719 RMS= 0.78796E-03 Markov E=    -407.6824227     t=   571523.5
Qu     138089 E=     -396.9260972772 steps=  416 RMS= 0.94463E-03 Markov E=    -407.6824227     t=   571524.8
Qu     138090 E=     -407.6824436423 steps=  328 RMS= 0.88731E-03 Markov E=    -407.6824227     t=   571525.8
Qu     138091 E=     -384.8959391865 steps=  660 RMS= 0.94048E-03 Markov E=    -407.6824436     t=   571528.3
Qu     138092 E=     -407.6824197538 steps=  386 RMS= 0.90285E-03 Markov E=    -407.6824436     t=   571529.5
Qu     138093 E=     -405.2729376901 steps=  442 RMS= 0.86163E-03 Markov E=    -407.6824198     t=   571530.9
Qu     138094 E=     -383.0670310515 steps=  729 RMS= 0.64947E-03 Markov E=    -407.6824198     t=   571533.9
Qu     138095 E=     -402.6122708795 steps=  710 RMS= 0.62505E-03 Markov E=    -407.6824198     t=   571536.9
Qu     138096 E=     3267.2910328055 steps=  807 RMS= 0.87244E-03 Markov E=    -407.6824198     t=   571540.4
Qu     138097 E=     -402.6182787923 steps=  669 RMS= 0.78573E-03 Markov E=    -407.6824198     t=   571543.0
Qu     138098 E=     -403.3512844988 steps=  432 RMS= 0.96297E-03 Markov E=    -407.6824198     t=   571544.4
Qu     138099 E=     -402.6120865132 steps=  463 RMS= 0.93718E-03 Markov E=    -407.6824198     t=   571545.9
Qu     138100 E=     -402.2316351962 steps=  853 RMS= 0.97099E-03 Markov E=    -407.6824198     t=   571549.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     138101 E=     -397.6409629613 steps=  525 RMS= 0.98809E-03 Markov E=    -407.6824198     t=   571551.6
Qu     138102 E=     -408.5195666208 steps=  902 RMS= 0.98182E-03 Markov E=    -407.6824198     t=   571555.6
Qu     138103 E=     -404.6440645729 steps=  347 RMS= 0.68284E-03 Markov E=    -408.5195666     t=   571556.6
Qu     138104 E=     -401.4408675168 steps=  411 RMS= 0.80535E-03 Markov E=    -408.5195666     t=   571557.8
Qu     138105 E=     3276.1678408068 steps=  599 RMS= 0.93654E-03 Markov E=    -408.5195666     t=   571560.1
Qu     138106 E=     -401.1854646081 steps=  541 RMS= 0.90978E-03 Markov E=    -408.5195666     t=   571562.1
Qu     138107 E=     -408.5195511641 steps=  343 RMS= 0.88491E-03 Markov E=    -408.5195666     t=   571563.1
Qu     138108 E=     -401.1854596766 steps=  402 RMS= 0.71757E-03 Markov E=    -408.5195512     t=   571564.3
Qu     138109 E=     -390.7795604981 steps=  540 RMS= 0.97129E-03 Markov E=    -408.5195512     t=   571566.3
Qu     138110 E=     -408.5195828740 steps=  403 RMS= 0.90091E-03 Markov E=    -408.5195512     t=   571567.6
Qu     138111 E=     -394.5045098673 steps=  628 RMS= 0.97228E-03 Markov E=    -408.5195829     t=   571570.0
Qu     138112 E=     -401.1854753446 steps=  423 RMS= 0.99228E-03 Markov E=    -408.5195829     t=   571571.4
Qu     138113 E=     -408.5220869119 steps=  723 RMS= 0.99713E-03 Markov E=    -408.5195829     t=   571574.4
Qu     138114 E=     -400.6480350509 steps=  414 RMS= 0.98251E-03 Markov E=    -408.5220869     t=   571575.7
Qu     138115 E=     -408.5195831993 steps=  403 RMS= 0.81567E-03 Markov E=    -408.5220869     t=   571576.9
Qu     138116 E=     -397.8355372992 steps=  738 RMS= 0.76067E-03 Markov E=    -408.5195832     t=   571580.0
Qu     138117 E=     -391.5843248472 steps=  474 RMS= 0.93274E-03 Markov E=    -408.5195832     t=   571581.7
Qu     138118 E=     -408.5195760890 steps=  407 RMS= 0.89120E-03 Markov E=    -408.5195832     t=   571582.9
Qu     138119 E=     -397.3020888734 steps=  666 RMS= 0.63101E-03 Markov E=    -408.5195761     t=   571585.6
Qu     138120 E=     -401.1854556394 steps=  480 RMS= 0.83245E-03 Markov E=    -408.5195761     t=   571587.2
Qu     138121 E=     -408.5195796055 steps=  413 RMS= 0.95016E-03 Markov E=    -408.5195761     t=   571588.5
Qu     138122 E=     -408.5195693402 steps=  686 RMS= 0.82397E-03 Markov E=    -408.5195796     t=   571591.3
Qu     138123 E=     2101.0627928768 steps=  616 RMS= 0.99893E-03 Markov E=    -408.5195693     t=   571593.8
Qu     138124 E=     -401.1854355566 steps=  374 RMS= 0.97042E-03 Markov E=    -408.5195693     t=   571594.9
Qu     138125 E=     -404.7358487018 steps=  559 RMS= 0.87581E-03 Markov E=    -408.5195693     t=   571597.0
Qu     138126 E=     -408.5195816383 steps=  293 RMS= 0.88289E-03 Markov E=    -408.5195693     t=   571597.8
Qu     138127 E=     -408.5195764655 steps=  453 RMS= 0.94594E-03 Markov E=    -408.5195816     t=   571599.2
Qu     138128 E=     -408.5195823341 steps=  276 RMS= 0.98709E-03 Markov E=    -408.5195765     t=   571600.0
Qu     138129 E=     -408.5195776710 steps=  395 RMS= 0.90290E-03 Markov E=    -408.5195823     t=   571601.2
Qu     138130 E=     -408.5195380216 steps=  344 RMS= 0.94381E-03 Markov E=    -408.5195777     t=   571602.2
Qu     138131 E=     -408.5195932265 steps=  713 RMS= 0.77454E-03 Markov E=    -408.5195380     t=   571605.1
Qu     138132 E=     -400.6480446257 steps=  401 RMS= 0.96000E-03 Markov E=    -408.5195932     t=   571606.3
Qu     138133 E=     -406.0230418168 steps=  408 RMS= 0.83387E-03 Markov E=    -408.5195932     t=   571607.6
Qu     138134 E=     -408.5195735578 steps=  446 RMS= 0.99576E-03 Markov E=    -408.5195932     t=   571609.0
Qu     138135 E=     -408.5195726105 steps=  425 RMS= 0.75274E-03 Markov E=    -408.5195736     t=   571610.3
Qu     138136 E=     -400.6480463515 steps=  403 RMS= 0.92250E-03 Markov E=    -408.5195726     t=   571611.5
Qu     138137 E=     -408.5195864116 steps=  351 RMS= 0.79311E-03 Markov E=    -408.5195726     t=   571612.5
Qu     138138 E=     -391.0061429927 steps=  705 RMS= 0.67716E-03 Markov E=    -408.5195864     t=   571615.3
Qu     138139 E=     -408.5195745696 steps=  299 RMS= 0.93996E-03 Markov E=    -408.5195864     t=   571616.1
Qu     138140 E=     2090.3301113707 steps=  508 RMS= 0.97414E-03 Markov E=    -408.5195746     t=   571617.9
Qu     138141 E=     -398.0162463665 steps=  990 RMS= 0.64244E-03 Markov E=    -408.5195746     t=   571622.4
Qu     138142 E=     -408.5195277131 steps=  342 RMS= 0.84506E-03 Markov E=    -408.5195746     t=   571623.4
Qu     138143 E=     -401.1854804226 steps=  468 RMS= 0.99040E-03 Markov E=    -408.5195277     t=   571624.9
Qu     138144 E=     -401.1854009767 steps=  371 RMS= 0.89296E-03 Markov E=    -408.5195277     t=   571626.0
Qu     138145 E=     -408.5193171412 steps=  584 RMS= 0.92988E-03 Markov E=    -408.5195277     t=   571628.1
Qu     138146 E=     2978.4980136423 steps=  641 RMS= 0.65466E-03 Markov E=    -408.5193171     t=   571630.7
Qu     138147 E=     -408.5195740216 steps=  380 RMS= 0.72141E-03 Markov E=    -408.5193171     t=   571631.8
Qu     138148 E=     -401.1854742175 steps=  413 RMS= 0.96350E-03 Markov E=    -408.5195740     t=   571633.1
Qu     138149 E=     -408.5195621766 steps=  414 RMS= 0.77235E-03 Markov E=    -408.5195740     t=   571634.4
Qu     138150 E=     -408.5195889078 steps=  777 RMS= 0.62362E-03 Markov E=    -408.5195622     t=   571637.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138151  did not converge
Qu     138151 E=   563074.4306661262 steps= 5585 RMS= 0.77475E-02 Markov E=    -408.5195889     t=   571668.9
Qu     138152 E=     -401.1854518730 steps=  371 RMS= 0.89835E-03 Markov E=    -408.5195889     t=   571670.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138153  did not converge
Qu     138153 E=   426706.3727198694 steps= 8986 RMS= 0.74714E-02 Markov E=    -408.5195889     t=   571720.1
Qu     138154 E=     -408.5195304624 steps=  428 RMS= 0.92404E-03 Markov E=    -408.5195889     t=   571721.4
Qu     138155 E=     -378.9598759785 steps=  515 RMS= 0.97252E-03 Markov E=    -408.5195305     t=   571723.2
Qu     138156 E=     -385.5122447325 steps=  484 RMS= 0.99502E-03 Markov E=    -408.5195305     t=   571724.9
Qu     138157 E=     -408.5195740220 steps=  395 RMS= 0.99457E-03 Markov E=    -408.5195305     t=   571726.1
Qu     138158 E=     -401.1854202905 steps=  436 RMS= 0.99474E-03 Markov E=    -408.5195740     t=   571727.5
Qu     138159 E=     -396.9407077758 steps=  507 RMS= 0.87056E-03 Markov E=    -408.5195740     t=   571729.3
Qu     138160 E=     -401.1854244581 steps=  532 RMS= 0.96810E-03 Markov E=    -408.5195740     t=   571731.2
Qu     138161 E=     -407.3900984122 steps=  470 RMS= 0.86079E-03 Markov E=    -408.5195740     t=   571732.8
Qu     138162 E=     -408.5195969849 steps= 1066 RMS= 0.75809E-03 Markov E=    -407.3900984     t=   571737.7
Qu     138163 E=     -399.0379907750 steps=  467 RMS= 0.69104E-03 Markov E=    -408.5195970     t=   571739.2
Qu     138164 E=     -391.1662325004 steps=  842 RMS= 0.90344E-03 Markov E=    -408.5195970     t=   571742.8
Qu     138165 E=     -389.0502428191 steps=  853 RMS= 0.84612E-03 Markov E=    -408.5195970     t=   571746.4
Qu     138166 E=     -395.0047653533 steps=  499 RMS= 0.85174E-03 Markov E=    -408.5195970     t=   571748.1
Qu     138167 E=     -404.4432936168 steps=  407 RMS= 0.97335E-03 Markov E=    -408.5195970     t=   571749.3
Qu     138168 E=     -398.7525063153 steps=  489 RMS= 0.80471E-03 Markov E=    -408.5195970     t=   571751.0
Qu     138169 E=     -408.5195516096 steps=  313 RMS= 0.81447E-03 Markov E=    -408.5195970     t=   571751.9
Qu     138170 E=     -408.5195840546 steps=  970 RMS= 0.91139E-03 Markov E=    -408.5195516     t=   571756.3
Qu     138171 E=     -408.5195440988 steps=  463 RMS= 0.89352E-03 Markov E=    -408.5195841     t=   571757.8
Qu     138172 E=     -408.5195531657 steps=  343 RMS= 0.89689E-03 Markov E=    -408.5195441     t=   571758.8
Qu     138173 E=     -402.9058906961 steps=  387 RMS= 0.97102E-03 Markov E=    -408.5195532     t=   571760.0
Qu     138174 E=     -408.5195877668 steps=  484 RMS= 0.77177E-03 Markov E=    -408.5195532     t=   571761.6
Qu     138175 E=     -386.6217466122 steps=  570 RMS= 0.82270E-03 Markov E=    -408.5195878     t=   571763.8
Qu     138176 E=     -393.6411379594 steps=  863 RMS= 0.90657E-03 Markov E=    -408.5195878     t=   571767.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138177  did not converge
Qu     138177 E=   374103.8130675185 steps= 7738 RMS= 0.25430E-02 Markov E=    -408.5195878     t=   571812.0
Qu     138178 E=     -408.1962935394 steps=  874 RMS= 0.95019E-03 Markov E=    -408.5195878     t=   571815.8
Qu     138179 E=     -400.6480041308 steps=  390 RMS= 0.98977E-03 Markov E=    -408.1962935     t=   571816.9
Qu     138180 E=     -408.5195800917 steps=  589 RMS= 0.97667E-03 Markov E=    -408.1962935     t=   571819.3
Qu     138181 E=     -403.3524035684 steps=  518 RMS= 0.81149E-03 Markov E=    -408.5195801     t=   571821.1
Qu     138182 E=     -407.8101411480 steps=  796 RMS= 0.73661E-03 Markov E=    -408.5195801     t=   571824.5
Qu     138183 E=     -408.5195848571 steps=  465 RMS= 0.95929E-03 Markov E=    -408.5195801     t=   571826.1
Qu     138184 E=     -408.5195286491 steps=  363 RMS= 0.98836E-03 Markov E=    -408.5195849     t=   571827.2
Qu     138185 E=     -401.1854776210 steps=  413 RMS= 0.93837E-03 Markov E=    -408.5195286     t=   571828.5
Qu     138186 E=     -408.5195614095 steps=  314 RMS= 0.87341E-03 Markov E=    -408.5195286     t=   571829.3
Qu     138187 E=     -404.7358319020 steps=  439 RMS= 0.86197E-03 Markov E=    -408.5195614     t=   571830.7
Qu     138188 E=     -401.1853818861 steps=  378 RMS= 0.88794E-03 Markov E=    -408.5195614     t=   571831.9
Qu     138189 E=     -401.1854663772 steps=  443 RMS= 0.97776E-03 Markov E=    -408.5195614     t=   571833.3
Qu     138190 E=     -393.0273207299 steps=  862 RMS= 0.77498E-03 Markov E=    -408.5195614     t=   571837.1
Qu     138191 E=     -396.6118103849 steps=  763 RMS= 0.91389E-03 Markov E=    -408.5195614     t=   571840.3
Qu     138192 E=     -403.8529509061 steps=  580 RMS= 0.94606E-03 Markov E=    -408.5195614     t=   571842.4
Qu     138193 E=     -408.2483020769 steps=  867 RMS= 0.65555E-03 Markov E=    -408.5195614     t=   571846.1
Qu     138194 E=     -408.5234790764 steps=  615 RMS= 0.92631E-03 Markov E=    -408.2483021     t=   571848.4
Qu     138195 E=     3282.2458120288 steps=  766 RMS= 0.89760E-03 Markov E=    -408.5234791     t=   571851.5
Qu     138196 E=     -388.7146731015 steps=  664 RMS= 0.84095E-03 Markov E=    -408.5234791     t=   571854.2
Qu     138197 E=     -404.6440948970 steps=  471 RMS= 0.70731E-03 Markov E=    -408.5234791     t=   571855.8
Qu     138198 E=     -400.6480295855 steps=  377 RMS= 0.91006E-03 Markov E=    -408.5234791     t=   571856.9
Qu     138199 E=     -401.1854542610 steps=  433 RMS= 0.82543E-03 Markov E=    -408.5234791     t=   571858.3
Qu     138200 E=     -404.7358432878 steps=  481 RMS= 0.86408E-03 Markov E=    -408.5234791     t=   571859.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     138201 E=     -401.1854721626 steps=  504 RMS= 0.88493E-03 Markov E=    -408.5234791     t=   571861.7
Qu     138202 E=     -399.0210149786 steps=  740 RMS= 0.92940E-03 Markov E=    -408.5234791     t=   571864.8
Qu     138203 E=     -407.6470345691 steps=  369 RMS= 0.97294E-03 Markov E=    -408.5234791     t=   571865.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138204  did not converge
Qu     138204 E=     -396.7879675750 steps=  993 RMS= 0.31351     Markov E=    -408.5234791     t=   571870.2
Qu     138205 E=     -404.7358435140 steps=  597 RMS= 0.99854E-03 Markov E=    -408.5234791     t=   571872.5
Qu     138206 E=     -397.3607943207 steps=  500 RMS= 0.88821E-03 Markov E=    -408.5234791     t=   571874.2
Qu     138207 E=     -400.6480375803 steps=  423 RMS= 0.91559E-03 Markov E=    -408.5234791     t=   571875.5
Qu     138208 E=     -396.3287132419 steps=  470 RMS= 0.93567E-03 Markov E=    -408.5234791     t=   571877.1
Qu     138209 E=     -409.8724864499 steps=  705 RMS= 0.76486E-03 Markov E=    -408.5234791     t=   571879.9
Qu     138210 E=     -405.7281762524 steps=  824 RMS= 0.37916E-03 Markov E=    -409.8724864     t=   571883.4
Qu     138211 E=     -396.7274706601 steps=  435 RMS= 0.71605E-03 Markov E=    -409.8724864     t=   571884.8
Qu     138212 E=     -409.8724881796 steps=  463 RMS= 0.88087E-03 Markov E=    -409.8724864     t=   571886.3
Qu     138213 E=     -409.8724850850 steps=  412 RMS= 0.69578E-03 Markov E=    -409.8724882     t=   571887.6
Qu     138214 E=     -397.5020468517 steps=  735 RMS= 0.82273E-03 Markov E=    -409.8724851     t=   571890.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138215  did not converge
Qu     138215 E=121810405.2386562000 steps= 1358 RMS=  4.9783     Markov E=    -409.8724851     t=   571898.0
Qu     138216 E=     -401.7703391603 steps=  654 RMS= 0.80860E-03 Markov E=    -409.8724851     t=   571900.6
Qu     138217 E=     -396.6377541749 steps=  385 RMS= 0.79169E-03 Markov E=    -409.8724851     t=   571901.8
Qu     138218 E=     -404.7236403494 steps=  468 RMS= 0.73853E-03 Markov E=    -409.8724851     t=   571903.4
Qu     138219 E=     -397.3140932438 steps=  722 RMS= 0.97954E-03 Markov E=    -409.8724851     t=   571906.3
Qu     138220 E=     -405.0064557034 steps=  847 RMS= 0.70812E-03 Markov E=    -409.8724851     t=   571909.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138221  did not converge
Qu     138221 E=   557885.8077414016 steps= 4221 RMS= 0.73531E-02 Markov E=    -409.8724851     t=   571933.2
Qu     138222 E=     -405.7244049563 steps=  389 RMS= 0.92505E-03 Markov E=    -409.8724851     t=   571934.3
Qu     138223 E=     -409.8724962268 steps=  366 RMS= 0.87073E-03 Markov E=    -409.8724851     t=   571935.4
Qu     138224 E=     -405.7244285256 steps=  442 RMS= 0.90449E-03 Markov E=    -409.8724962     t=   571936.8
Qu     138225 E=     -405.7244325694 steps=  579 RMS= 0.96493E-03 Markov E=    -409.8724962     t=   571939.0
Qu     138226 E=     -389.0891746379 steps=  793 RMS= 0.91240E-03 Markov E=    -409.8724962     t=   571942.3
Qu     138227 E=     -405.7244295646 steps=  468 RMS= 0.84320E-03 Markov E=    -409.8724962     t=   571943.9
Qu     138228 E=     -405.7244359129 steps=  493 RMS= 0.96466E-03 Markov E=    -409.8724962     t=   571945.6
Qu     138229 E=     -405.7244360713 steps=  395 RMS= 0.83370E-03 Markov E=    -409.8724962     t=   571946.8
Qu     138230 E=     -405.7244334725 steps=  490 RMS= 0.84266E-03 Markov E=    -409.8724962     t=   571948.4
Qu     138231 E=     -378.1453532951 steps=  552 RMS= 0.98790E-03 Markov E=    -409.8724962     t=   571950.5
Qu     138232 E=     -405.7244463195 steps=  643 RMS= 0.78847E-03 Markov E=    -409.8724962     t=   571953.0
Qu     138233 E=     -375.2947647921 steps=  681 RMS= 0.89479E-03 Markov E=    -409.8724962     t=   571955.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138234  did not converge
Qu     138234 E=     -384.0616999126 steps=  987 RMS= 0.15816     Markov E=    -409.8724962     t=   571960.0
Qu     138235 E=     -403.1380675130 steps=  389 RMS= 0.97066E-03 Markov E=    -409.8724962     t=   571961.2
Qu     138236 E=     -405.7244039198 steps=  608 RMS= 0.93573E-03 Markov E=    -409.8724962     t=   571963.5
Qu     138237 E=     -409.6792650603 steps=  401 RMS= 0.97679E-03 Markov E=    -409.8724962     t=   571964.7
Qu     138238 E=     -401.7897558591 steps=  487 RMS= 0.87843E-03 Markov E=    -409.6792651     t=   571966.4
Qu     138239 E=     -398.9238065549 steps=  606 RMS= 0.97473E-03 Markov E=    -409.6792651     t=   571968.7
Qu     138240 E=     2088.0488794237 steps=  550 RMS= 0.88318E-03 Markov E=    -409.6792651     t=   571970.7
Qu     138241 E=     -409.6793105818 steps=  409 RMS= 0.92512E-03 Markov E=    -409.6792651     t=   571972.0
Qu     138242 E=     -409.9938232760 steps=  717 RMS= 0.90828E-03 Markov E=    -409.6793106     t=   571975.0
Qu     138243 E=     -409.9938140065 steps=  310 RMS= 0.76468E-03 Markov E=    -409.9938233     t=   571975.8
Qu     138244 E=     -405.2926200242 steps=  643 RMS= 0.84042E-03 Markov E=    -409.9938140     t=   571978.3
Qu     138245 E=     -409.9937983801 steps=  381 RMS= 0.97651E-03 Markov E=    -409.9938140     t=   571979.5
Qu     138246 E=     -409.9938264965 steps=  431 RMS= 0.84927E-03 Markov E=    -409.9937984     t=   571980.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138247  did not converge
Qu     138247 E=     2927.6056057427 steps=  984 RMS= 0.77861E-01 Markov E=    -409.9938265     t=   571985.4
Qu     138248 E=     -397.3343725439 steps=  649 RMS= 0.99568E-03 Markov E=    -409.9938265     t=   571987.9
Qu     138249 E=     -405.2979957041 steps=  513 RMS= 0.81188E-03 Markov E=    -409.9938265     t=   571989.7
Qu     138250 E=     -400.0864810067 steps=  421 RMS= 0.72218E-03 Markov E=    -409.9938265     t=   571991.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     138251 E=     -405.2978841681 steps=  466 RMS= 0.91051E-03 Markov E=    -409.9938265     t=   571992.6
Qu     138252 E=     -380.9344050929 steps=  674 RMS= 0.91181E-03 Markov E=    -409.9938265     t=   571995.3
Qu     138253 E=     -406.5289157167 steps=  567 RMS= 0.80698E-03 Markov E=    -409.9938265     t=   571997.4
Qu     138254 E=     -409.8809199192 steps=  603 RMS= 0.99777E-03 Markov E=    -409.9938265     t=   571999.7
Qu     138255 E=     -405.2926540814 steps=  565 RMS= 0.97041E-03 Markov E=    -409.8809199     t=   572001.8
Qu     138256 E=     -409.9938101838 steps=  364 RMS= 0.95221E-03 Markov E=    -409.8809199     t=   572002.9
Qu     138257 E=     -405.2926603469 steps=  430 RMS= 0.94065E-03 Markov E=    -409.9938102     t=   572004.3
Qu     138258 E=     -405.2926778935 steps=  506 RMS= 0.92513E-03 Markov E=    -409.9938102     t=   572006.1
WARNING - Quench  138259  did not converge
Qu     138259 E=  1044275.4389438270 steps=10000 RMS=  1.1308     Markov E=    -409.9938102     t=   572062.3
Qu     138260 E=     2974.3817964406 steps=  609 RMS= 0.98615E-03 Markov E=    -409.9938102     t=   572064.7
Qu     138261 E=     2100.2067943596 steps=  465 RMS= 0.64732E-03 Markov E=    -409.9938102     t=   572066.2
Qu     138262 E=     -409.9938128381 steps=  529 RMS= 0.94645E-03 Markov E=    -409.9938102     t=   572068.1
Qu     138263 E=     -409.9938170612 steps=  393 RMS= 0.95031E-03 Markov E=    -409.9938128     t=   572069.3
Qu     138264 E=     -409.9938252027 steps=  418 RMS= 0.94416E-03 Markov E=    -409.9938171     t=   572070.6
Qu     138265 E=     -409.9938306255 steps=  507 RMS= 0.96701E-03 Markov E=    -409.9938252     t=   572072.3
Qu     138266 E=     -409.9938291404 steps=  403 RMS= 0.79555E-03 Markov E=    -409.9938306     t=   572073.6
Qu     138267 E=     -398.1282885621 steps=  449 RMS= 0.77283E-03 Markov E=    -409.9938291     t=   572075.0
Qu     138268 E=     -405.2926509704 steps=  554 RMS= 0.94132E-03 Markov E=    -409.9938291     t=   572077.1
Qu     138269 E=     -405.2926799804 steps=  472 RMS= 0.85316E-03 Markov E=    -409.9938291     t=   572078.6
Qu     138270 E=     -404.7236046221 steps=  441 RMS= 0.92787E-03 Markov E=    -405.2926800     t=   572080.1
Qu     138271 E=     -403.3109118763 steps=  461 RMS= 0.86394E-03 Markov E=    -404.7236046     t=   572081.6
Qu     138272 E=     -409.8724827594 steps=  714 RMS= 0.94897E-03 Markov E=    -404.7236046     t=   572084.5
Qu     138273 E=     -405.7244036399 steps=  451 RMS= 0.99023E-03 Markov E=    -409.8724828     t=   572086.0
Qu     138274 E=     -402.7218209524 steps=  801 RMS= 0.87542E-03 Markov E=    -409.8724828     t=   572089.4
Qu     138275 E=     -383.0670209141 steps=  662 RMS= 0.74940E-03 Markov E=    -409.8724828     t=   572092.0
Qu     138276 E=     -409.6793384906 steps=  384 RMS= 0.95556E-03 Markov E=    -409.8724828     t=   572093.1
Qu     138277 E=     -389.7165799259 steps=  785 RMS= 0.99380E-03 Markov E=    -409.6793385     t=   572096.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138278  did not converge
Qu     138278 E=   557875.3715956733 steps= 7996 RMS= 0.22107E-01 Markov E=    -409.6793385     t=   572141.9
Qu     138279 E=     -407.1752114483 steps=  407 RMS= 0.98394E-03 Markov E=    -409.6793385     t=   572143.2
Qu     138280 E=     -399.0199173855 steps=  385 RMS= 0.78023E-03 Markov E=    -407.1752114     t=   572144.4
Qu     138281 E=     -384.0998477541 steps=  585 RMS= 0.99138E-03 Markov E=    -407.1752114     t=   572146.6
Qu     138282 E=     -389.0322553910 steps=  925 RMS= 0.84628E-03 Markov E=    -407.1752114     t=   572150.7
Qu     138283 E=     -407.8324562043 steps=  386 RMS= 0.99186E-03 Markov E=    -407.1752114     t=   572151.8
Qu     138284 E=     -399.7432103608 steps=  555 RMS= 0.89024E-03 Markov E=    -407.8324562     t=   572153.9
Qu     138285 E=     -399.7433081862 steps=  436 RMS= 0.95595E-03 Markov E=    -407.8324562     t=   572155.3
Qu     138286 E=     -407.8324517384 steps=  327 RMS= 0.90375E-03 Markov E=    -407.8324562     t=   572156.2
Qu     138287 E=     -407.8324628658 steps=  584 RMS= 0.90603E-03 Markov E=    -407.8324517     t=   572158.4
Qu     138288 E=     -394.3487197407 steps=  719 RMS= 0.86244E-03 Markov E=    -407.8324629     t=   572161.4
Qu     138289 E=     -405.7244243330 steps=  482 RMS= 0.69556E-03 Markov E=    -407.8324629     t=   572163.1
Qu     138290 E=     -402.6643814348 steps=  676 RMS= 0.83268E-03 Markov E=    -407.8324629     t=   572165.9
Qu     138291 E=     -403.6719380072 steps=  455 RMS= 0.90345E-03 Markov E=    -407.8324629     t=   572167.4
Qu     138292 E=     -407.8324682417 steps=  349 RMS= 0.89760E-03 Markov E=    -407.8324629     t=   572168.4
Qu     138293 E=     -399.7433483386 steps=  510 RMS= 0.92056E-03 Markov E=    -407.8324682     t=   572170.2
Qu     138294 E=     -403.6743838516 steps=  547 RMS= 0.79986E-03 Markov E=    -407.8324682     t=   572172.2
Qu     138295 E=     -407.8324757001 steps=  395 RMS= 0.90044E-03 Markov E=    -407.8324682     t=   572173.4
Qu     138296 E=     -407.8324724093 steps=  371 RMS= 0.79146E-03 Markov E=    -407.8324757     t=   572174.5
Qu     138297 E=     -386.2888765928 steps=  714 RMS= 0.68257E-03 Markov E=    -407.8324724     t=   572177.3
Qu     138298 E=     -399.7776725752 steps=  731 RMS= 0.83090E-03 Markov E=    -407.8324724     t=   572180.3
Qu     138299 E=     3269.5061137470 steps=  809 RMS= 0.55798E-03 Markov E=    -407.8324724     t=   572183.7
Qu     138300 E=     -399.7432756471 steps=  598 RMS= 0.98338E-03 Markov E=    -407.8324724     t=   572186.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     138301 E=     -399.7432734353 steps=  500 RMS= 0.99431E-03 Markov E=    -407.8324724     t=   572187.9
Qu     138302 E=     -407.8324362340 steps=  328 RMS= 0.85811E-03 Markov E=    -407.8324724     t=   572188.8
Qu     138303 E=     -407.7697869388 steps=  408 RMS= 0.88089E-03 Markov E=    -407.8324362     t=   572190.0
Qu     138304 E=     -407.7698035080 steps=  429 RMS= 0.87821E-03 Markov E=    -407.7697869     t=   572191.4
Qu     138305 E=     -384.2954312018 steps=  774 RMS= 0.99199E-03 Markov E=    -407.7698035     t=   572194.6
Qu     138306 E=     -399.8274468981 steps=  490 RMS= 0.82881E-03 Markov E=    -407.7698035     t=   572196.3
Qu     138307 E=     -398.2064876197 steps=  658 RMS= 0.98641E-03 Markov E=    -407.7698035     t=   572199.0
Qu     138308 E=     -407.7698017186 steps=  326 RMS= 0.87551E-03 Markov E=    -407.7698035     t=   572199.9
Qu     138309 E=     -403.7343533451 steps=  774 RMS= 0.71129E-03 Markov E=    -407.7698017     t=   572203.1
Qu     138310 E=     -381.9483229557 steps=  775 RMS= 0.50776E-03 Markov E=    -407.7698017     t=   572206.4
Qu     138311 E=     -399.4404727306 steps=  481 RMS= 0.76496E-03 Markov E=    -407.7698017     t=   572208.1
Qu     138312 E=     -403.7270534391 steps=  495 RMS= 0.95898E-03 Markov E=    -407.7698017     t=   572209.8
Qu     138313 E=     -407.7698038180 steps=  342 RMS= 0.98839E-03 Markov E=    -407.7698017     t=   572210.8
Qu     138314 E=     3318.8187831226 steps= 1004 RMS= 0.97830E-03 Markov E=    -407.7698038     t=   572215.5
Qu     138315 E=     -399.8382967100 steps=  594 RMS= 0.69003E-03 Markov E=    -407.7698038     t=   572217.8
Qu     138316 E=     -394.7031163329 steps=  569 RMS= 0.82816E-03 Markov E=    -407.7698038     t=   572219.9
Qu     138317 E=     -398.1487361220 steps=  797 RMS= 0.69455E-03 Markov E=    -407.7698038     t=   572223.4
Qu     138318 E=     -397.0442012610 steps=  551 RMS= 0.89048E-03 Markov E=    -407.7698038     t=   572225.4
Qu     138319 E=     -394.5105475191 steps=  795 RMS= 0.80909E-03 Markov E=    -407.7698038     t=   572228.8
Qu     138320 E=     -387.0703874215 steps=  742 RMS= 0.97560E-03 Markov E=    -407.7698038     t=   572231.8
Qu     138321 E=     -393.4375672127 steps=  955 RMS= 0.81973E-03 Markov E=    -407.7698038     t=   572236.0
Qu     138322 E=     -406.6091529012 steps=  711 RMS= 0.86415E-03 Markov E=    -407.7698038     t=   572238.9
Qu     138323 E=     -409.6408148780 steps=  401 RMS= 0.76197E-03 Markov E=    -407.7698038     t=   572240.1
Qu     138324 E=     -394.1338371100 steps=  685 RMS= 0.94678E-03 Markov E=    -409.6408149     t=   572242.9
Qu     138325 E=     -404.8156170448 steps=  501 RMS= 0.91097E-03 Markov E=    -409.6408149     t=   572244.7
Qu     138326 E=     -409.8359045956 steps=  397 RMS= 0.99071E-03 Markov E=    -409.6408149     t=   572245.9
Qu     138327 E=     -387.8158289071 steps=  582 RMS= 0.89228E-03 Markov E=    -409.8359046     t=   572248.0
Qu     138328 E=     -393.3189496080 steps= 1095 RMS= 0.97790E-03 Markov E=    -409.8359046     t=   572253.1
Qu     138329 E=     -405.7789280035 steps=  620 RMS= 0.73938E-03 Markov E=    -409.8359046     t=   572255.5
Qu     138330 E=     -409.8359419383 steps=  502 RMS= 0.99521E-03 Markov E=    -409.8359046     t=   572257.2
Qu     138331 E=     -403.1979649393 steps=  829 RMS= 0.97873E-03 Markov E=    -409.8359419     t=   572260.8
Qu     138332 E=     -409.8359274655 steps=  488 RMS= 0.74382E-03 Markov E=    -409.8359419     t=   572262.4
Qu     138333 E=     -409.8359142208 steps=  300 RMS= 0.99923E-03 Markov E=    -409.8359275     t=   572263.2
Qu     138334 E=     -391.7632701349 steps=  657 RMS= 0.99576E-03 Markov E=    -409.8359142     t=   572265.8
Qu     138335 E=     -403.2701893605 steps=  490 RMS= 0.99247E-03 Markov E=    -409.8359142     t=   572267.5
Qu     138336 E=     3275.1459819234 steps=  573 RMS= 0.56315E-03 Markov E=    -409.8359142     t=   572269.7
Qu     138337 E=     -409.8359381736 steps=  404 RMS= 0.97414E-03 Markov E=    -409.8359142     t=   572270.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138338  did not converge
Qu     138338 E=  1029134.8420140770 steps= 7893 RMS= 0.45961E-01 Markov E=    -409.8359382     t=   572315.2
Qu     138339 E=     -383.6057977364 steps=  814 RMS= 0.67800E-03 Markov E=    -409.8359382     t=   572318.5
Qu     138340 E=     -409.8359455911 steps=  347 RMS= 0.90579E-03 Markov E=    -409.8359382     t=   572319.5
Qu     138341 E=     -405.7797403209 steps=  570 RMS= 0.94627E-03 Markov E=    -409.8359456     t=   572321.6
Qu     138342 E=     -404.8061942408 steps=  485 RMS= 0.87739E-03 Markov E=    -409.8359456     t=   572323.3
Qu     138343 E=     -405.7789355443 steps=  408 RMS= 0.67811E-03 Markov E=    -409.8359456     t=   572324.6
Qu     138344 E=     -405.7819579626 steps=  706 RMS= 0.92691E-03 Markov E=    -409.8359456     t=   572327.4
Qu     138345 E=     -401.4525465529 steps=  724 RMS= 0.76367E-03 Markov E=    -409.8359456     t=   572330.4
Qu     138346 E=     -405.7821035867 steps=  760 RMS= 0.59883E-03 Markov E=    -409.8359456     t=   572333.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138347  did not converge
Qu     138347 E=     -396.9738253496 steps=  993 RMS= 0.22972     Markov E=    -409.8359456     t=   572338.1
Qu     138348 E=     -408.0850158360 steps=  502 RMS= 0.98421E-03 Markov E=    -409.8359456     t=   572339.8
Qu     138349 E=     -382.1744574838 steps=  827 RMS= 0.66288E-03 Markov E=    -408.0850158     t=   572343.4
Qu     138350 E=     -405.7726303344 steps=  657 RMS= 0.97022E-03 Markov E=    -408.0850158     t=   572345.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     138351 E=     -395.5016617055 steps=  685 RMS= 0.70372E-03 Markov E=    -408.0850158     t=   572348.7
Qu     138352 E=     -400.9636465909 steps=  419 RMS= 0.96493E-03 Markov E=    -408.0850158     t=   572350.0
Qu     138353 E=     -384.9033873790 steps=  428 RMS= 0.90232E-03 Markov E=    -408.0850158     t=   572351.4
Qu     138354 E=     3313.6753343765 steps=  925 RMS= 0.87684E-03 Markov E=    -408.0850158     t=   572355.4
Qu     138355 E=     -405.7788968211 steps=  798 RMS= 0.84626E-03 Markov E=    -408.0850158     t=   572358.8
Qu     138356 E=     -400.8930188510 steps=  676 RMS= 0.83766E-03 Markov E=    -408.0850158     t=   572361.5
Qu     138357 E=     -405.7789470957 steps=  470 RMS= 0.88678E-03 Markov E=    -408.0850158     t=   572363.1
Qu     138358 E=     -396.5750820103 steps=  557 RMS= 0.97389E-03 Markov E=    -408.0850158     t=   572365.1
Qu     138359 E=     -387.0001455029 steps=  834 RMS= 0.82687E-03 Markov E=    -408.0850158     t=   572368.7
Qu     138360 E=     -405.7790221856 steps=  652 RMS= 0.56737E-03 Markov E=    -408.0850158     t=   572371.2
Qu     138361 E=     -388.9654754035 steps=  795 RMS= 0.99257E-03 Markov E=    -408.0850158     t=   572374.6
Qu     138362 E=     -409.8359242836 steps=  344 RMS= 0.77713E-03 Markov E=    -408.0850158     t=   572375.6
Qu     138363 E=     -407.7697919651 steps=  436 RMS= 0.97643E-03 Markov E=    -409.8359243     t=   572377.0
Qu     138364 E=     -407.7697926312 steps=  490 RMS= 0.73557E-03 Markov E=    -407.7697920     t=   572378.6
Qu     138365 E=     -403.0637399904 steps=  394 RMS= 0.99506E-03 Markov E=    -407.7697926     t=   572379.8
WARNING - Quench  138366  did not converge
Qu     138366 E=   390544.5805162006 steps=10000 RMS= 0.20508     Markov E=    -407.7697926     t=   572434.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138367  did not converge
Qu     138367 E=  1029140.4664302790 steps= 7838 RMS= 0.24489E-01 Markov E=    -407.7697926     t=   572478.8
Qu     138368 E=     -407.7698247250 steps=  379 RMS= 0.94137E-03 Markov E=    -407.7697926     t=   572480.0
Qu     138369 E=     -407.7698416858 steps=  483 RMS= 0.72752E-03 Markov E=    -407.7698247     t=   572481.6
Qu     138370 E=     2090.1856542974 steps=  608 RMS= 0.91840E-03 Markov E=    -407.7698417     t=   572484.0
Qu     138371 E=     -405.4857216458 steps=  669 RMS= 0.98313E-03 Markov E=    -407.7698417     t=   572486.7
Qu     138372 E=     -391.8953301809 steps=  571 RMS= 0.97519E-03 Markov E=    -407.7698417     t=   572488.8
Qu     138373 E=     -407.7698059159 steps=  326 RMS= 0.96251E-03 Markov E=    -407.7698417     t=   572489.7
Qu     138374 E=     2974.4927598660 steps=  917 RMS= 0.52163E-03 Markov E=    -407.7698059     t=   572493.9
Qu     138375 E=     -407.7698254002 steps=  491 RMS= 0.89995E-03 Markov E=    -407.7698059     t=   572495.6
Qu     138376 E=     -395.0423855654 steps=  575 RMS= 0.94187E-03 Markov E=    -407.7698254     t=   572497.8
Qu     138377 E=     -398.2143325566 steps=  727 RMS= 0.50716E-03 Markov E=    -407.7698254     t=   572500.9
Qu     138378 E=     -403.7270603509 steps=  729 RMS= 0.69646E-03 Markov E=    -407.7698254     t=   572504.0
Qu     138379 E=     -399.6701382819 steps=  504 RMS= 0.98022E-03 Markov E=    -407.7698254     t=   572505.8
Qu     138380 E=     -403.0265496785 steps=  440 RMS= 0.94149E-03 Markov E=    -407.7698254     t=   572507.3
Qu     138381 E=     -402.3636154466 steps=  330 RMS= 0.88232E-03 Markov E=    -403.0265497     t=   572508.2
Qu     138382 E=     -383.1904063281 steps=  543 RMS= 0.91777E-03 Markov E=    -402.3636154     t=   572510.2
Qu     138383 E=     -401.2062342388 steps=  444 RMS= 0.95275E-03 Markov E=    -402.3636154     t=   572511.7
Qu     138384 E=     -385.4455549624 steps=  438 RMS= 0.90567E-03 Markov E=    -402.3636154     t=   572513.1
Qu     138385 E=     -403.2554962385 steps=  367 RMS= 0.79883E-03 Markov E=    -402.3636154     t=   572514.2
Qu     138386 E=     -403.2554697021 steps=  256 RMS= 0.98126E-03 Markov E=    -403.2554962     t=   572514.8
Qu     138387 E=     -403.2555075834 steps=  332 RMS= 0.91905E-03 Markov E=    -403.2554697     t=   572515.8
Qu     138388 E=     -389.0341391500 steps=  720 RMS= 0.72697E-03 Markov E=    -403.2555076     t=   572518.7
Qu     138389 E=     -399.0452099036 steps=  610 RMS= 0.96146E-03 Markov E=    -403.2555076     t=   572520.9
Qu     138390 E=     -400.9426653092 steps=  411 RMS= 0.92300E-03 Markov E=    -403.2555076     t=   572522.3
Qu     138391 E=     -385.7241554587 steps=  662 RMS= 0.92552E-03 Markov E=    -403.2555076     t=   572524.9
Qu     138392 E=     -401.1507397911 steps=  696 RMS= 0.98805E-03 Markov E=    -403.2555076     t=   572527.6
Qu     138393 E=     -395.2877254307 steps=  471 RMS= 0.89322E-03 Markov E=    -403.2555076     t=   572529.2
Qu     138394 E=     -400.0508861314 steps=  811 RMS= 0.96036E-03 Markov E=    -403.2555076     t=   572532.6
Qu     138395 E=     -397.5818089402 steps=  672 RMS= 0.77931E-03 Markov E=    -403.2555076     t=   572535.3
Qu     138396 E=     -400.3738880588 steps=  637 RMS= 0.87844E-03 Markov E=    -403.2555076     t=   572537.9
Qu     138397 E=     -402.8151152462 steps=  354 RMS= 0.86821E-03 Markov E=    -403.2555076     t=   572539.0
Qu     138398 E=     -397.5747558171 steps=  621 RMS= 0.97739E-03 Markov E=    -402.8151152     t=   572541.3
Qu     138399 E=     -399.1007486496 steps=  649 RMS= 0.94729E-03 Markov E=    -402.8151152     t=   572544.0
Qu     138400 E=     -377.3441649822 steps=  957 RMS= 0.72063E-03 Markov E=    -402.8151152     t=   572548.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     138401 E=     -392.8765160026 steps=  807 RMS= 0.76259E-03 Markov E=    -402.8151152     t=   572551.8
Qu     138402 E=     -385.5385475088 steps=  509 RMS= 0.83879E-03 Markov E=    -402.8151152     t=   572553.6
Qu     138403 E=     -402.8150859550 steps=  294 RMS= 0.95355E-03 Markov E=    -402.8151152     t=   572554.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138404  did not converge
Qu     138404 E=   947668.1780286770 steps= 9369 RMS= 0.20369E-01 Markov E=    -402.8150860     t=   572608.2
Qu     138405 E=     -383.6564376786 steps=  763 RMS= 0.93245E-03 Markov E=    -402.8150860     t=   572611.5
Qu     138406 E=     -387.0338624872 steps=  717 RMS= 0.70257E-03 Markov E=    -402.8150860     t=   572614.4
WARNING - Quench  138407  did not converge
Qu     138407 E=   966997.1783440188 steps=10000 RMS=  2.5976     Markov E=    -402.8150860     t=   572671.7
Qu     138408 E=     -397.4187899592 steps=  804 RMS= 0.87277E-03 Markov E=    -402.8150860     t=   572675.2
Qu     138409 E=     -403.6718875527 steps=  772 RMS= 0.99514E-03 Markov E=    -402.8150860     t=   572678.5
Qu     138410 E=     -393.3907473322 steps=  620 RMS= 0.92051E-03 Markov E=    -403.6718876     t=   572681.0
Qu     138411 E=     -373.1516099176 steps=  906 RMS= 0.99138E-03 Markov E=    -403.6718876     t=   572685.1
Qu     138412 E=     -391.9657374686 steps=  374 RMS= 0.95045E-03 Markov E=    -403.6718876     t=   572686.2
Qu     138413 E=     -374.8361544514 steps=  979 RMS= 0.64113E-03 Markov E=    -403.6718876     t=   572690.5
Qu     138414 E=     -403.6718982305 steps=  381 RMS= 0.89359E-03 Markov E=    -403.6718876     t=   572691.7
Qu     138415 E=     -399.7433487052 steps=  727 RMS= 0.69404E-03 Markov E=    -403.6718982     t=   572694.7
Qu     138416 E=     -399.7433390557 steps=  416 RMS= 0.89083E-03 Markov E=    -399.7433487     t=   572696.0
Qu     138417 E=     -403.6719255959 steps=  415 RMS= 0.97028E-03 Markov E=    -399.7433391     t=   572697.3
Qu     138418 E=     -396.4506194904 steps=  610 RMS= 0.94527E-03 Markov E=    -403.6719256     t=   572699.7
Qu     138419 E=     -399.7434197465 steps=  485 RMS= 0.99641E-03 Markov E=    -403.6719256     t=   572701.3
Qu     138420 E=     -399.7433035580 steps=  615 RMS= 0.94846E-03 Markov E=    -403.6719256     t=   572703.7
Qu     138421 E=     -380.6945313530 steps=  509 RMS= 0.98913E-03 Markov E=    -403.6719256     t=   572705.5
Qu     138422 E=     -403.6719099693 steps=  410 RMS= 0.99661E-03 Markov E=    -403.6719256     t=   572706.7
Qu     138423 E=     -399.4911001409 steps=  474 RMS= 0.91912E-03 Markov E=    -403.6719100     t=   572708.4
Qu     138424 E=     -399.7462455475 steps=  653 RMS= 0.90876E-03 Markov E=    -403.6719100     t=   572710.9
Qu     138425 E=     -407.8324699607 steps=  442 RMS= 0.93965E-03 Markov E=    -403.6719100     t=   572712.3
Qu     138426 E=     -395.3398363854 steps=  597 RMS= 0.88696E-03 Markov E=    -407.8324700     t=   572714.6
Qu     138427 E=     -407.8324595543 steps=  308 RMS= 0.84198E-03 Markov E=    -407.8324700     t=   572715.4
Qu     138428 E=     -399.7434242377 steps=  456 RMS= 0.93939E-03 Markov E=    -407.8324596     t=   572716.9
Qu     138429 E=     -403.6743920864 steps=  520 RMS= 0.94715E-03 Markov E=    -407.8324596     t=   572718.8
Qu     138430 E=     -399.5539633645 steps=  490 RMS= 0.84784E-03 Markov E=    -407.8324596     t=   572720.5
Qu     138431 E=     -399.5539583231 steps=  434 RMS= 0.88094E-03 Markov E=    -407.8324596     t=   572721.9
Qu     138432 E=     -403.6719670299 steps=  610 RMS= 0.96384E-03 Markov E=    -407.8324596     t=   572724.3
Qu     138433 E=     -399.1493064401 steps=  686 RMS= 0.72259E-03 Markov E=    -407.8324596     t=   572727.2
Qu     138434 E=     -401.6617659138 steps=  443 RMS= 0.61874E-03 Markov E=    -407.8324596     t=   572728.6
Qu     138435 E=     -407.8324310057 steps=  331 RMS= 0.90071E-03 Markov E=    -407.8324596     t=   572729.6
Qu     138436 E=     -399.8083528930 steps=  645 RMS= 0.95335E-03 Markov E=    -407.8324310     t=   572732.2
Qu     138437 E=     -399.7433564970 steps=  663 RMS= 0.96486E-03 Markov E=    -407.8324310     t=   572734.8
Qu     138438 E=     -403.8529378537 steps=  508 RMS= 0.92868E-03 Markov E=    -407.8324310     t=   572736.6
Qu     138439 E=     -407.8324542691 steps=  334 RMS= 0.94090E-03 Markov E=    -407.8324310     t=   572737.6
Qu     138440 E=     -385.9089974455 steps=  690 RMS= 0.97893E-03 Markov E=    -407.8324543     t=   572740.4
Qu     138441 E=     -403.6719578963 steps=  447 RMS= 0.96889E-03 Markov E=    -407.8324543     t=   572741.9
Qu     138442 E=     -407.8324707599 steps=  499 RMS= 0.75420E-03 Markov E=    -407.8324543     t=   572743.6
Qu     138443 E=     -399.7432851152 steps=  601 RMS= 0.99847E-03 Markov E=    -407.8324708     t=   572745.9
Qu     138444 E=     -403.4161952770 steps=  712 RMS= 0.84103E-03 Markov E=    -407.8324708     t=   572748.8
Qu     138445 E=     -403.6391834863 steps=  881 RMS= 0.88055E-03 Markov E=    -407.8324708     t=   572752.7
Qu     138446 E=     -403.6719614150 steps=  550 RMS= 0.90864E-03 Markov E=    -407.8324708     t=   572754.7
Qu     138447 E=     -407.8324327091 steps=  472 RMS= 0.82454E-03 Markov E=    -407.8324708     t=   572756.3
Qu     138448 E=     -399.7493122001 steps=  573 RMS= 0.92805E-03 Markov E=    -407.8324327     t=   572758.5
Qu     138449 E=     -407.8324695513 steps=  368 RMS= 0.98622E-03 Markov E=    -407.8324327     t=   572759.6
Qu     138450 E=     -407.8324625645 steps=  396 RMS= 0.96056E-03 Markov E=    -407.8324696     t=   572760.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     138451 E=     -399.7433917499 steps=  502 RMS= 0.88322E-03 Markov E=    -407.8324626     t=   572762.6
Qu     138452 E=     -403.6719731268 steps=  442 RMS= 0.74694E-03 Markov E=    -407.8324626     t=   572764.1
Qu     138453 E=     -401.6617444655 steps=  392 RMS= 0.97265E-03 Markov E=    -407.8324626     t=   572765.3
Qu     138454 E=     -389.7173437870 steps=  870 RMS= 0.94083E-03 Markov E=    -407.8324626     t=   572769.1
Qu     138455 E=     -394.9395702861 steps=  621 RMS= 0.77692E-03 Markov E=    -407.8324626     t=   572771.5
Qu     138456 E=     -407.8324639573 steps=  355 RMS= 0.86905E-03 Markov E=    -407.8324626     t=   572772.6
Qu     138457 E=     -399.7442486870 steps=  711 RMS= 0.67459E-03 Markov E=    -407.8324640     t=   572775.5
Qu     138458 E=     -407.8324472472 steps=  402 RMS= 0.98973E-03 Markov E=    -407.8324640     t=   572776.7
Qu     138459 E=     -407.8324466852 steps=  356 RMS= 0.76077E-03 Markov E=    -407.8324472     t=   572777.7
Qu     138460 E=     -398.1437092260 steps=  701 RMS= 0.84880E-03 Markov E=    -407.8324467     t=   572780.6
Qu     138461 E=     -385.5665635097 steps=  679 RMS= 0.98192E-03 Markov E=    -407.8324467     t=   572783.3
Qu     138462 E=     -403.6719321844 steps=  699 RMS= 0.96022E-03 Markov E=    -407.8324467     t=   572786.1
WARNING - Quench  138463  did not converge
Qu     138463 E=  1029149.1122299490 steps=10000 RMS=  5.5150     Markov E=    -407.8324467     t=   572842.5
Qu     138464 E=     -402.4315338100 steps=  660 RMS= 0.91395E-03 Markov E=    -407.8324467     t=   572845.1
Qu     138465 E=     -401.1467259652 steps=  452 RMS= 0.81909E-03 Markov E=    -407.8324467     t=   572846.6
Qu     138466 E=     -407.8324206430 steps=  334 RMS= 0.93538E-03 Markov E=    -407.8324467     t=   572847.5
Qu     138467 E=     -399.7433831923 steps=  563 RMS= 0.96850E-03 Markov E=    -407.8324206     t=   572849.6
Qu     138468 E=     -377.8959266152 steps= 1003 RMS= 0.63725E-03 Markov E=    -407.8324206     t=   572854.2
Qu     138469 E=     -387.4142023765 steps=  797 RMS= 0.89291E-03 Markov E=    -407.8324206     t=   572857.7
Qu     138470 E=     -407.8324469317 steps=  394 RMS= 0.77025E-03 Markov E=    -407.8324206     t=   572858.9
Qu     138471 E=     -407.8324754969 steps=  443 RMS= 0.89275E-03 Markov E=    -407.8324469     t=   572860.4
Qu     138472 E=     -391.9657327916 steps=  446 RMS= 0.90567E-03 Markov E=    -407.8324755     t=   572861.8
Qu     138473 E=     -387.8896256587 steps=  956 RMS= 0.83027E-03 Markov E=    -407.8324755     t=   572866.1
Qu     138474 E=     -399.6115408991 steps=  519 RMS= 0.91243E-03 Markov E=    -407.8324755     t=   572868.0
Qu     138475 E=     -407.8324626991 steps=  405 RMS= 0.84507E-03 Markov E=    -407.8324755     t=   572869.3
Qu     138476 E=     -390.3987729505 steps=  659 RMS= 0.90746E-03 Markov E=    -407.8324627     t=   572871.9
Qu     138477 E=     -399.5539564703 steps=  380 RMS= 0.86624E-03 Markov E=    -407.8324627     t=   572873.0
Qu     138478 E=     -399.8271402277 steps=  707 RMS= 0.95871E-03 Markov E=    -407.8324627     t=   572875.9
Qu     138479 E=     -399.7432046552 steps=  721 RMS= 0.76931E-03 Markov E=    -407.8324627     t=   572879.0
Qu     138480 E=     -399.7434465258 steps=  505 RMS= 0.91712E-03 Markov E=    -407.8324627     t=   572880.8
Qu     138481 E=     -399.7493108758 steps=  584 RMS= 0.88236E-03 Markov E=    -407.8324627     t=   572883.0
Qu     138482 E=     2092.7685107223 steps=  798 RMS= 0.84877E-03 Markov E=    -407.8324627     t=   572886.4
Qu     138483 E=     -407.8324509096 steps=  473 RMS= 0.94132E-03 Markov E=    -407.8324627     t=   572888.0
Qu     138484 E=     -407.8324797797 steps=  584 RMS= 0.94747E-03 Markov E=    -407.8324509     t=   572890.2
Qu     138485 E=     -389.4092755736 steps=  536 RMS= 0.60827E-03 Markov E=    -407.8324798     t=   572892.2
Qu     138486 E=     -400.3738713006 steps=  666 RMS= 0.10000E-02 Markov E=    -407.8324798     t=   572895.0
Qu     138487 E=     -407.8324679105 steps=  460 RMS= 0.83773E-03 Markov E=    -407.8324798     t=   572896.5
Qu     138488 E=     -407.8324628397 steps=  392 RMS= 0.95973E-03 Markov E=    -407.8324679     t=   572897.8
Qu     138489 E=     -392.1217996428 steps= 1051 RMS= 0.76999E-03 Markov E=    -407.8324628     t=   572902.7
Qu     138490 E=     -401.9658462469 steps=  451 RMS= 0.82786E-03 Markov E=    -407.8324628     t=   572904.2
Qu     138491 E=     -407.8324498513 steps=  632 RMS= 0.73781E-03 Markov E=    -407.8324628     t=   572906.7
Qu     138492 E=     -407.8324546780 steps=  357 RMS= 0.98506E-03 Markov E=    -407.8324499     t=   572907.7
Qu     138493 E=     -399.7433841912 steps=  565 RMS= 0.81286E-03 Markov E=    -407.8324547     t=   572909.8
Qu     138494 E=     -399.7433923357 steps=  474 RMS= 0.77819E-03 Markov E=    -407.8324547     t=   572911.4
Qu     138495 E=     -401.6617389931 steps=  421 RMS= 0.73838E-03 Markov E=    -407.8324547     t=   572912.7
Qu     138496 E=     -391.7514246677 steps= 1134 RMS= 0.78790E-03 Markov E=    -407.8324547     t=   572917.9
Qu     138497 E=     -393.2190006243 steps=  668 RMS= 0.81451E-03 Markov E=    -407.8324547     t=   572920.6
Qu     138498 E=     -387.6731954427 steps=  677 RMS= 0.78446E-03 Markov E=    -407.8324547     t=   572923.3
Qu     138499 E=     -403.6719688988 steps=  499 RMS= 0.90566E-03 Markov E=    -407.8324547     t=   572925.0
Qu     138500 E=     -403.0609878908 steps=  488 RMS= 0.74345E-03 Markov E=    -407.8324547     t=   572926.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     138501 E=     -399.7434214905 steps=  586 RMS= 0.94267E-03 Markov E=    -407.8324547     t=   572928.9
Qu     138502 E=     -401.6617763961 steps=  492 RMS= 0.83471E-03 Markov E=    -407.8324547     t=   572930.6
Qu     138503 E=     -407.8324644074 steps=  413 RMS= 0.97458E-03 Markov E=    -407.8324547     t=   572931.8
Qu     138504 E=     -390.0805908753 steps=  735 RMS= 0.90118E-03 Markov E=    -407.8324644     t=   572934.8
Qu     138505 E=     -399.7601926383 steps=  410 RMS= 0.79390E-03 Markov E=    -407.8324644     t=   572936.1
Qu     138506 E=     -407.8324467497 steps=  335 RMS= 0.76654E-03 Markov E=    -407.8324644     t=   572937.1
Qu     138507 E=     -406.5968138098 steps=  517 RMS= 0.90859E-03 Markov E=    -407.8324467     t=   572938.9
Qu     138508 E=     -402.2711924806 steps=  499 RMS= 0.97483E-03 Markov E=    -406.5968138     t=   572940.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138509  did not converge
Qu     138509 E=   432060.7111632788 steps= 8899 RMS= 0.45003E-02 Markov E=    -406.5968138     t=   572991.4
Qu     138510 E=     -406.5967787576 steps=  346 RMS= 0.90824E-03 Markov E=    -406.5968138     t=   572992.3
Qu     138511 E=     -394.5527342956 steps=  716 RMS= 0.81754E-03 Markov E=    -406.5967788     t=   572995.3
Qu     138512 E=     -396.4109018496 steps=  415 RMS= 0.99086E-03 Markov E=    -406.5967788     t=   572996.6
Qu     138513 E=     -409.6793227891 steps=  421 RMS= 0.83781E-03 Markov E=    -406.5967788     t=   572997.9
Qu     138514 E=     -405.7245443901 steps=  501 RMS= 0.98884E-03 Markov E=    -409.6793228     t=   572999.7
Qu     138515 E=     -388.5766531486 steps=  646 RMS= 0.84226E-03 Markov E=    -409.6793228     t=   573002.2
Qu     138516 E=     -409.8724733756 steps=  377 RMS= 0.90559E-03 Markov E=    -409.6793228     t=   573003.3
Qu     138517 E=     -405.7244305795 steps=  426 RMS= 0.97876E-03 Markov E=    -409.8724734     t=   573004.7
Qu     138518 E=     -395.0706598835 steps=  602 RMS= 0.88339E-03 Markov E=    -409.8724734     t=   573007.0
Qu     138519 E=     -403.1863067981 steps=  531 RMS= 0.80962E-03 Markov E=    -409.8724734     t=   573008.9
Qu     138520 E=     -400.6468838961 steps=  508 RMS= 0.99490E-03 Markov E=    -409.8724734     t=   573010.7
Qu     138521 E=     -409.8724850252 steps=  340 RMS= 0.93515E-03 Markov E=    -409.8724734     t=   573011.6
Qu     138522 E=     -396.2395707845 steps=  452 RMS= 0.97662E-03 Markov E=    -409.8724850     t=   573013.1
Qu     138523 E=     -409.6793212579 steps=  367 RMS= 0.84944E-03 Markov E=    -409.8724850     t=   573014.2
Qu     138524 E=     -387.7875095847 steps=  936 RMS= 0.88565E-03 Markov E=    -409.6793213     t=   573018.4
Qu     138525 E=     -409.8724753934 steps=  377 RMS= 0.88292E-03 Markov E=    -409.6793213     t=   573019.5
Qu     138526 E=     -400.7304532000 steps=  776 RMS= 0.91421E-03 Markov E=    -409.8724754     t=   573022.9
Qu     138527 E=     -409.6793490225 steps=  501 RMS= 0.78328E-03 Markov E=    -409.8724754     t=   573024.6
Qu     138528 E=     3267.6504210996 steps=  831 RMS= 0.75137E-03 Markov E=    -409.6793490     t=   573028.2
Qu     138529 E=     -409.6793182618 steps=  411 RMS= 0.97641E-03 Markov E=    -409.6793490     t=   573029.5
Qu     138530 E=     -409.6792817624 steps=  365 RMS= 0.87885E-03 Markov E=    -409.6793183     t=   573030.5
Qu     138531 E=     -405.7244352509 steps=  455 RMS= 0.91895E-03 Markov E=    -409.6792818     t=   573032.0
Qu     138532 E=     2976.4815003767 steps=  799 RMS= 0.98634E-03 Markov E=    -409.6792818     t=   573035.5
Qu     138533 E=     -397.4005654696 steps=  836 RMS= 0.80023E-03 Markov E=    -409.6792818     t=   573039.0
Qu     138534 E=     -405.7245715278 steps=  515 RMS= 0.94304E-03 Markov E=    -409.6792818     t=   573040.8
Qu     138535 E=     -405.7244075166 steps=  565 RMS= 0.93688E-03 Markov E=    -409.6792818     t=   573042.9
Qu     138536 E=     -392.2288559185 steps=  919 RMS= 0.98961E-03 Markov E=    -409.6792818     t=   573046.9
Qu     138537 E=     -393.6043507959 steps=  406 RMS= 0.99804E-03 Markov E=    -409.6792818     t=   573048.2
Qu     138538 E=     -409.9937943764 steps=  776 RMS= 0.72830E-03 Markov E=    -409.6792818     t=   573051.5
Qu     138539 E=     -409.9937987184 steps=  369 RMS= 0.85593E-03 Markov E=    -409.9937944     t=   573052.5
Qu     138540 E=     -409.9938142667 steps=  370 RMS= 0.91780E-03 Markov E=    -409.9937987     t=   573053.7
Qu     138541 E=     -405.2926244044 steps=  415 RMS= 0.92973E-03 Markov E=    -409.9938143     t=   573055.0
Qu     138542 E=     -389.7321091959 steps=  530 RMS= 0.94148E-03 Markov E=    -409.9938143     t=   573056.9
Qu     138543 E=     -398.9023122204 steps=  670 RMS= 0.68808E-03 Markov E=    -409.9938143     t=   573059.6
Qu     138544 E=     -409.9938314367 steps=  513 RMS= 0.83425E-03 Markov E=    -409.9938143     t=   573061.4
Qu     138545 E=     -409.9938138026 steps=  505 RMS= 0.88680E-03 Markov E=    -409.9938314     t=   573063.1
Qu     138546 E=     -405.3046937033 steps=  491 RMS= 0.89471E-03 Markov E=    -409.9938138     t=   573064.8
Qu     138547 E=     -409.8725012596 steps=  477 RMS= 0.92927E-03 Markov E=    -409.9938138     t=   573066.4
Qu     138548 E=     -390.1238439793 steps=  769 RMS= 0.75990E-03 Markov E=    -409.8725013     t=   573069.6
Qu     138549 E=     -391.2922515752 steps=  745 RMS= 0.99617E-03 Markov E=    -409.8725013     t=   573072.7
Qu     138550 E=     -409.7259202785 steps=  816 RMS= 0.82825E-03 Markov E=    -409.8725013     t=   573076.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     138551 E=     -405.7280297898 steps=  665 RMS= 0.69879E-03 Markov E=    -409.8725013     t=   573078.9
Qu     138552 E=     -409.9938218766 steps=  464 RMS= 0.93934E-03 Markov E=    -409.8725013     t=   573080.4
Qu     138553 E=     -405.2926656578 steps=  499 RMS= 0.81875E-03 Markov E=    -409.9938219     t=   573082.2
Qu     138554 E=     -400.5669826360 steps=  453 RMS= 0.77757E-03 Markov E=    -409.9938219     t=   573083.7
Qu     138555 E=     2112.3882490928 steps=  650 RMS= 0.99613E-03 Markov E=    -409.9938219     t=   573086.2
Qu     138556 E=     -403.4186368555 steps=  533 RMS= 0.92214E-03 Markov E=    -409.9938219     t=   573088.2
Qu     138557 E=     -405.2926554255 steps=  662 RMS= 0.87735E-03 Markov E=    -409.9938219     t=   573090.8
Qu     138558 E=     -409.9938032443 steps=  278 RMS= 0.93876E-03 Markov E=    -409.9938219     t=   573091.5
Qu     138559 E=     -409.9938283168 steps=  480 RMS= 0.95886E-03 Markov E=    -409.9938032     t=   573093.1
Qu     138560 E=     -396.9506405365 steps=  520 RMS= 0.99682E-03 Markov E=    -409.9938283     t=   573095.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138561  did not converge
Qu     138561 E=   418531.6995932456 steps= 7102 RMS= 0.30229E-01 Markov E=    -409.9938283     t=   573134.7
Qu     138562 E=     -405.2926695326 steps=  496 RMS= 0.98594E-03 Markov E=    -409.9938283     t=   573136.5
Qu     138563 E=     -405.2926356571 steps=  535 RMS= 0.95360E-03 Markov E=    -409.9938283     t=   573138.5
Qu     138564 E=     -409.9938734272 steps=  605 RMS= 0.92090E-03 Markov E=    -409.9938283     t=   573140.8
Qu     138565 E=     -403.4186308272 steps=  441 RMS= 0.99744E-03 Markov E=    -409.9938734     t=   573142.3
Qu     138566 E=     -402.6121154532 steps=  568 RMS= 0.70842E-03 Markov E=    -409.9938734     t=   573144.4
Qu     138567 E=     -398.8530303982 steps=  619 RMS= 0.84680E-03 Markov E=    -409.9938734     t=   573146.9
Qu     138568 E=     -410.0239131109 steps=  705 RMS= 0.80593E-03 Markov E=    -409.9938734     t=   573149.8
Qu     138569 E=     -405.2926657178 steps=  477 RMS= 0.96198E-03 Markov E=    -410.0239131     t=   573151.4
Qu     138570 E=     -409.9938182471 steps=  378 RMS= 0.98006E-03 Markov E=    -410.0239131     t=   573152.5
Qu     138571 E=     -401.8048089940 steps=  484 RMS= 0.95784E-03 Markov E=    -409.9938182     t=   573154.2
Qu     138572 E=     -407.5718901803 steps=  404 RMS= 0.93903E-03 Markov E=    -409.9938182     t=   573155.5
Qu     138573 E=     -405.2926840534 steps=  420 RMS= 0.64858E-03 Markov E=    -409.9938182     t=   573156.8
Qu     138574 E=     -405.2947836795 steps=  615 RMS= 0.99470E-03 Markov E=    -405.2926841     t=   573159.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138575  did not converge
Qu     138575 E=   557868.4039810897 steps= 8456 RMS= 0.52702E-02 Markov E=    -405.2947837     t=   573207.4
Qu     138576 E=     -405.2925804153 steps=  367 RMS= 0.98438E-03 Markov E=    -405.2947837     t=   573208.5
Qu     138577 E=     -405.2926564544 steps=  340 RMS= 0.84690E-03 Markov E=    -405.2925804     t=   573209.5
Qu     138578 E=     -405.2927200705 steps=  458 RMS= 0.90985E-03 Markov E=    -405.2926565     t=   573211.1
Qu     138579 E=     -405.3858042604 steps=  769 RMS= 0.74068E-03 Markov E=    -405.2927201     t=   573214.4
Qu     138580 E=     -409.9938066133 steps=  455 RMS= 0.92837E-03 Markov E=    -405.3858043     t=   573215.9
Qu     138581 E=     -394.9934674653 steps=  485 RMS= 0.99708E-03 Markov E=    -409.9938066     t=   573217.6
Qu     138582 E=     -409.9938248312 steps=  372 RMS= 0.96809E-03 Markov E=    -409.9938066     t=   573218.7
Qu     138583 E=     -401.7898456366 steps=  517 RMS= 0.96235E-03 Markov E=    -409.9938248     t=   573220.6
Qu     138584 E=     -399.1412053818 steps=  543 RMS= 0.94684E-03 Markov E=    -401.7898456     t=   573222.6
Qu     138585 E=     -393.9628101896 steps=  493 RMS= 0.99112E-03 Markov E=    -401.7898456     t=   573224.4
Qu     138586 E=     -403.1380697587 steps=  529 RMS= 0.82967E-03 Markov E=    -401.7898456     t=   573226.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138587  did not converge
Qu     138587 E=   557872.8887807970 steps= 8097 RMS= 0.95136E-02 Markov E=    -403.1380698     t=   573272.1
Qu     138588 E=     -391.3291335874 steps=  730 RMS= 0.95193E-03 Markov E=    -403.1380698     t=   573275.1
Qu     138589 E=     -407.3262962210 steps=  484 RMS= 0.94508E-03 Markov E=    -403.1380698     t=   573276.8
Qu     138590 E=     -407.3262100239 steps=  280 RMS= 0.99150E-03 Markov E=    -407.3262962     t=   573277.5
Qu     138591 E=     -387.4826129930 steps=  400 RMS= 0.93143E-03 Markov E=    -407.3262100     t=   573278.7
Qu     138592 E=     -399.1410273567 steps=  385 RMS= 0.93725E-03 Markov E=    -407.3262100     t=   573279.9
Qu     138593 E=     -394.6262046795 steps=  546 RMS= 0.98615E-03 Markov E=    -407.3262100     t=   573281.8
Qu     138594 E=     -407.3263033917 steps=  476 RMS= 0.92196E-03 Markov E=    -407.3262100     t=   573283.5
Qu     138595 E=     -382.2096792109 steps=  711 RMS= 0.91998E-03 Markov E=    -407.3263034     t=   573286.3
Qu     138596 E=     -397.2855776891 steps=  619 RMS= 0.85507E-03 Markov E=    -407.3263034     t=   573288.7
Qu     138597 E=     -400.4450309041 steps=  805 RMS= 0.85622E-03 Markov E=    -407.3263034     t=   573292.1
Qu     138598 E=     -404.0556296856 steps=  403 RMS= 0.93006E-03 Markov E=    -407.3263034     t=   573293.3
Qu     138599 E=     -399.7240955119 steps=  662 RMS= 0.88353E-03 Markov E=    -404.0556297     t=   573296.0
Qu     138600 E=     -398.8291306041 steps=  800 RMS= 0.93253E-03 Markov E=    -404.0556297     t=   573299.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     138601 E=     -399.6160412406 steps=  476 RMS= 0.85663E-03 Markov E=    -404.0556297     t=   573301.2
Qu     138602 E=     -403.1380780931 steps=  698 RMS= 0.91442E-03 Markov E=    -399.6160412     t=   573304.1
Qu     138603 E=     -403.1482982797 steps=  781 RMS= 0.88893E-03 Markov E=    -403.1380781     t=   573307.5
Qu     138604 E=     -403.1379403405 steps=  423 RMS= 0.95592E-03 Markov E=    -403.1482983     t=   573308.8
Qu     138605 E=     -407.3262702979 steps=  474 RMS= 0.92715E-03 Markov E=    -403.1379403     t=   573310.4
Qu     138606 E=     -394.2375509439 steps=  512 RMS= 0.86341E-03 Markov E=    -407.3262703     t=   573312.2
Qu     138607 E=     -407.3262868189 steps=  340 RMS= 0.98036E-03 Markov E=    -407.3262703     t=   573313.2
Qu     138608 E=     -391.4877618473 steps=  765 RMS= 0.65514E-03 Markov E=    -407.3262868     t=   573316.5
Qu     138609 E=     -401.7898472708 steps=  632 RMS= 0.84459E-03 Markov E=    -407.3262868     t=   573319.0
Qu     138610 E=     -403.1380691139 steps=  615 RMS= 0.78305E-03 Markov E=    -407.3262868     t=   573321.4
Qu     138611 E=     -403.1380618851 steps=  366 RMS= 0.71720E-03 Markov E=    -403.1380691     t=   573322.4
Qu     138612 E=     -407.8324539570 steps=  450 RMS= 0.94718E-03 Markov E=    -403.1380619     t=   573323.9
Qu     138613 E=     -397.0436597537 steps=  616 RMS= 0.96862E-03 Markov E=    -407.8324540     t=   573326.2
Qu     138614 E=     -403.6719688905 steps=  444 RMS= 0.63600E-03 Markov E=    -407.8324540     t=   573327.7
Qu     138615 E=     -399.7433795621 steps=  983 RMS= 0.82344E-03 Markov E=    -407.8324540     t=   573332.2
Qu     138616 E=     -403.6719656214 steps=  429 RMS= 0.80425E-03 Markov E=    -407.8324540     t=   573333.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138617  did not converge
Qu     138617 E=  1466804.2749440220 steps= 6784 RMS= 0.29550E-01 Markov E=    -407.8324540     t=   573372.0
Qu     138618 E=     -407.8324513874 steps=  366 RMS= 0.87689E-03 Markov E=    -407.8324540     t=   573373.1
Qu     138619 E=     -378.1553666791 steps=  862 RMS= 0.77965E-03 Markov E=    -407.8324514     t=   573376.6
Qu     138620 E=     -382.8783292900 steps=  673 RMS= 0.88845E-03 Markov E=    -407.8324514     t=   573379.4
Qu     138621 E=     -403.6719566196 steps=  469 RMS= 0.99594E-03 Markov E=    -407.8324514     t=   573381.0
Qu     138622 E=     -399.7434214392 steps=  606 RMS= 0.79305E-03 Markov E=    -407.8324514     t=   573383.3
Qu     138623 E=     -398.3810417726 steps=  626 RMS= 0.88149E-03 Markov E=    -407.8324514     t=   573385.8
Qu     138624 E=     -396.2424356929 steps=  534 RMS= 0.88525E-03 Markov E=    -407.8324514     t=   573387.8
Qu     138625 E=     -399.7432774252 steps=  596 RMS= 0.81754E-03 Markov E=    -407.8324514     t=   573390.0
Qu     138626 E=     -383.9587851756 steps=  977 RMS= 0.93118E-03 Markov E=    -407.8324514     t=   573394.4
Qu     138627 E=     -399.5945154957 steps=  490 RMS= 0.97728E-03 Markov E=    -407.8324514     t=   573396.1
Qu     138628 E=     -401.7264823897 steps=  360 RMS= 0.87883E-03 Markov E=    -407.8324514     t=   573397.2
Qu     138629 E=     -407.8324475513 steps=  327 RMS= 0.82476E-03 Markov E=    -407.8324514     t=   573398.1
Qu     138630 E=     -405.7245752766 steps=  511 RMS= 0.98871E-03 Markov E=    -407.8324476     t=   573399.9
Qu     138631 E=     -401.1467284158 steps=  528 RMS= 0.94806E-03 Markov E=    -407.8324476     t=   573401.8
Qu     138632 E=     -401.6617358754 steps=  330 RMS= 0.97173E-03 Markov E=    -407.8324476     t=   573402.7
Qu     138633 E=     -389.7726091985 steps=  521 RMS= 0.75002E-03 Markov E=    -407.8324476     t=   573404.6
Qu     138634 E=     -397.3343747733 steps=  402 RMS= 0.76444E-03 Markov E=    -407.8324476     t=   573405.8
Qu     138635 E=     -402.1009663394 steps=  786 RMS= 0.98192E-03 Markov E=    -407.8324476     t=   573409.1
Qu     138636 E=     -407.8324396751 steps=  358 RMS= 0.93198E-03 Markov E=    -407.8324476     t=   573410.2
Qu     138637 E=     -399.7434161857 steps=  604 RMS= 0.97713E-03 Markov E=    -407.8324397     t=   573412.5
Qu     138638 E=     -392.4234914301 steps=  475 RMS= 0.81409E-03 Markov E=    -407.8324397     t=   573414.0
Qu     138639 E=     -407.8324454456 steps=  401 RMS= 0.97817E-03 Markov E=    -407.8324397     t=   573415.3
Qu     138640 E=     -400.5710333479 steps=  505 RMS= 0.84466E-03 Markov E=    -407.8324454     t=   573417.0
Qu     138641 E=     -390.9309315443 steps=  652 RMS= 0.83862E-03 Markov E=    -407.8324454     t=   573419.6
Qu     138642 E=     -399.5945349546 steps=  578 RMS= 0.94093E-03 Markov E=    -407.8324454     t=   573421.8
Qu     138643 E=     -403.6719309018 steps=  789 RMS= 0.78282E-03 Markov E=    -407.8324454     t=   573425.2
Qu     138644 E=     -399.5972931729 steps=  411 RMS= 0.85955E-03 Markov E=    -407.8324454     t=   573426.5
Qu     138645 E=     -403.6746390069 steps=  806 RMS= 0.88177E-03 Markov E=    -407.8324454     t=   573430.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138646  did not converge
Qu     138646 E=  1798554.7968074480 steps= 5955 RMS= 0.66148E-01 Markov E=    -407.8324454     t=   573464.0
Qu     138647 E=     -407.8324231504 steps=  327 RMS= 0.99440E-03 Markov E=    -407.8324454     t=   573464.9
Qu     138648 E=     -401.6617819403 steps=  498 RMS= 0.89667E-03 Markov E=    -407.8324232     t=   573466.6
Qu     138649 E=     -403.6719552085 steps=  464 RMS= 0.70529E-03 Markov E=    -407.8324232     t=   573468.2
Qu     138650 E=     -407.8324326736 steps=  517 RMS= 0.90571E-03 Markov E=    -407.8324232     t=   573470.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     138651 E=     -407.8324206445 steps=  358 RMS= 0.97780E-03 Markov E=    -407.8324327     t=   573471.0
Qu     138652 E=     2978.1587290567 steps=  761 RMS= 0.89368E-03 Markov E=    -407.8324206     t=   573474.2
Qu     138653 E=     -407.8324358171 steps=  309 RMS= 0.99218E-03 Markov E=    -407.8324206     t=   573475.0
Qu     138654 E=     -402.2232276553 steps=  635 RMS= 0.93127E-03 Markov E=    -407.8324358     t=   573477.5
Qu     138655 E=     -379.1323688886 steps=  860 RMS= 0.84503E-03 Markov E=    -407.8324358     t=   573481.2
Qu     138656 E=     -407.8324767205 steps=  372 RMS= 0.70982E-03 Markov E=    -407.8324358     t=   573482.3
Qu     138657 E=     -399.7712067029 steps=  726 RMS= 0.95561E-03 Markov E=    -407.8324767     t=   573485.3
Qu     138658 E=     -407.8336977882 steps=  630 RMS= 0.82178E-03 Markov E=    -407.8324767     t=   573487.8
Qu     138659 E=     -407.8324661026 steps=  410 RMS= 0.90251E-03 Markov E=    -407.8336978     t=   573489.0
Qu     138660 E=     -407.8324702355 steps=  396 RMS= 0.98478E-03 Markov E=    -407.8324661     t=   573490.2
Qu     138661 E=     -400.2139839998 steps=  456 RMS= 0.67027E-03 Markov E=    -407.8324702     t=   573491.7
Qu     138662 E=     -397.3343837441 steps=  479 RMS= 0.97929E-03 Markov E=    -407.8324702     t=   573493.3
Qu     138663 E=     -409.6793269956 steps=  399 RMS= 0.86087E-03 Markov E=    -407.8324702     t=   573494.5
Qu     138664 E=     3276.4032001114 steps=  909 RMS= 0.73793E-03 Markov E=    -409.6793270     t=   573498.5
Qu     138665 E=     -409.6793124070 steps=  387 RMS= 0.96963E-03 Markov E=    -409.6793270     t=   573499.7
Qu     138666 E=     -405.7244075529 steps=  412 RMS= 0.98304E-03 Markov E=    -409.6793124     t=   573501.0
Qu     138667 E=     -405.7244231800 steps=  494 RMS= 0.94618E-03 Markov E=    -405.7244076     t=   573502.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138668  did not converge
Qu     138668 E=   388546.3331493417 steps= 8541 RMS= 0.26753E-02 Markov E=    -405.7244232     t=   573551.7
Qu     138669 E=     -385.2941091354 steps=  737 RMS= 0.76667E-03 Markov E=    -405.7244232     t=   573554.8
Qu     138670 E=     -405.7244082062 steps=  757 RMS= 0.79097E-03 Markov E=    -405.7244232     t=   573558.0
Qu     138671 E=     -405.7243971751 steps=  400 RMS= 0.93695E-03 Markov E=    -405.7244082     t=   573559.3
Qu     138672 E=     -405.7244224102 steps=  490 RMS= 0.89425E-03 Markov E=    -405.7243972     t=   573561.0
Qu     138673 E=     -401.7897731868 steps=  413 RMS= 0.96396E-03 Markov E=    -405.7244224     t=   573562.3
Qu     138674 E=     -405.7243928162 steps=  476 RMS= 0.85427E-03 Markov E=    -405.7244224     t=   573563.9
Qu     138675 E=     -398.2078964419 steps=  522 RMS= 0.86042E-03 Markov E=    -405.7243928     t=   573565.8
Qu     138676 E=     -405.7244012425 steps=  402 RMS= 0.97769E-03 Markov E=    -405.7243928     t=   573567.0
Qu     138677 E=     -405.7244269117 steps=  418 RMS= 0.91518E-03 Markov E=    -405.7244012     t=   573568.3
Qu     138678 E=     -405.7243644338 steps=  457 RMS= 0.99623E-03 Markov E=    -405.7244269     t=   573569.8
Qu     138679 E=     -405.7244385498 steps=  578 RMS= 0.82762E-03 Markov E=    -405.7243644     t=   573572.0
Qu     138680 E=     -405.7244003214 steps=  347 RMS= 0.97076E-03 Markov E=    -405.7244385     t=   573573.1
Qu     138681 E=     -405.7243829241 steps=  654 RMS= 0.94552E-03 Markov E=    -405.7244003     t=   573575.7
Qu     138682 E=     -405.7244093208 steps=  514 RMS= 0.82385E-03 Markov E=    -405.7243829     t=   573577.5
Qu     138683 E=     -405.7249732479 steps=  725 RMS= 0.94373E-03 Markov E=    -405.7244093     t=   573580.5
Qu     138684 E=     -405.7242549128 steps=  625 RMS= 0.92542E-03 Markov E=    -405.7249732     t=   573583.0
Qu     138685 E=     -405.7310647799 steps=  835 RMS= 0.94899E-03 Markov E=    -405.7242549     t=   573586.6
Qu     138686 E=     -405.7245401790 steps=  527 RMS= 0.86006E-03 Markov E=    -405.7310648     t=   573588.4
Qu     138687 E=     -405.7243739942 steps=  462 RMS= 0.96273E-03 Markov E=    -405.7245402     t=   573590.0
Qu     138688 E=     -405.6727093819 steps=  723 RMS= 0.77738E-03 Markov E=    -405.7243740     t=   573592.9
Qu     138689 E=     -409.8724213242 steps=  413 RMS= 0.95217E-03 Markov E=    -405.6727094     t=   573594.2
Qu     138690 E=     -405.7245658002 steps=  466 RMS= 0.93383E-03 Markov E=    -409.8724213     t=   573595.8
Qu     138691 E=     -405.7244241056 steps=  490 RMS= 0.88965E-03 Markov E=    -405.7245658     t=   573597.3
Qu     138692 E=     -394.2359188909 steps=  665 RMS= 0.86585E-03 Markov E=    -405.7244241     t=   573599.6
Qu     138693 E=     -405.7244281001 steps=  494 RMS= 0.90701E-03 Markov E=    -405.7244241     t=   573601.1
Qu     138694 E=     -405.7244167190 steps=  481 RMS= 0.70813E-03 Markov E=    -405.7244281     t=   573602.5
Qu     138695 E=     -403.1395719997 steps=  812 RMS= 0.84502E-03 Markov E=    -405.7244167     t=   573605.4
Qu     138696 E=     -386.2485907640 steps=  527 RMS= 0.94897E-03 Markov E=    -405.7244167     t=   573607.1
Qu     138697 E=     -398.1407443601 steps=  434 RMS= 0.78313E-03 Markov E=    -405.7244167     t=   573608.4
Qu     138698 E=     -405.7244206426 steps=  448 RMS= 0.93974E-03 Markov E=    -405.7244167     t=   573609.7
Qu     138699 E=     -405.7244193230 steps=  401 RMS= 0.99786E-03 Markov E=    -405.7244206     t=   573610.8
Qu     138700 E=     -403.1821685835 steps=  453 RMS= 0.86338E-03 Markov E=    -405.7244193     t=   573612.1
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     138701 E=     -405.7243946469 steps=  451 RMS= 0.79080E-03 Markov E=    -405.7244193     t=   573613.5
Qu     138702 E=     -405.7244127982 steps=  424 RMS= 0.71799E-03 Markov E=    -405.7243946     t=   573614.7
Qu     138703 E=     -405.7244223367 steps=  611 RMS= 0.68622E-03 Markov E=    -405.7244128     t=   573616.7
Qu     138704 E=     -405.7244259403 steps=  637 RMS= 0.97294E-03 Markov E=    -405.7244223     t=   573618.9
Qu     138705 E=     -405.7311001328 steps=  729 RMS= 0.97525E-03 Markov E=    -405.7244259     t=   573621.4
Qu     138706 E=     -405.7244143976 steps=  537 RMS= 0.95343E-03 Markov E=    -405.7311001     t=   573623.1
Qu     138707 E=     -405.7244234495 steps=  596 RMS= 0.95034E-03 Markov E=    -405.7244144     t=   573625.0
Qu     138708 E=     -405.7243801676 steps=  468 RMS= 0.93612E-03 Markov E=    -405.7244234     t=   573626.4
Qu     138709 E=     -409.8724785639 steps=  643 RMS= 0.87491E-03 Markov E=    -405.7243802     t=   573628.6
Qu     138710 E=     -386.9065581181 steps=  649 RMS= 0.97315E-03 Markov E=    -409.8724786     t=   573630.7
Qu     138711 E=     -409.9938221490 steps=  464 RMS= 0.90410E-03 Markov E=    -409.8724786     t=   573632.0
Qu     138712 E=     -405.2926774441 steps=  475 RMS= 0.82703E-03 Markov E=    -409.9938221     t=   573633.5
Qu     138713 E=     -405.2926454395 steps=  400 RMS= 0.89480E-03 Markov E=    -405.2926774     t=   573634.6
Qu     138714 E=     -405.3093971413 steps=  623 RMS= 0.87330E-03 Markov E=    -405.2926454     t=   573636.6
Qu     138715 E=     -390.4161627178 steps=  594 RMS= 0.81496E-03 Markov E=    -405.3093971     t=   573638.6
Qu     138716 E=     -404.7234955902 steps=  410 RMS= 0.96154E-03 Markov E=    -405.3093971     t=   573639.7
Qu     138717 E=     -405.7249963846 steps=  618 RMS= 0.88760E-03 Markov E=    -404.7234956     t=   573641.8
Qu     138718 E=     -405.7243634211 steps=  434 RMS= 0.93780E-03 Markov E=    -405.7249964     t=   573643.0
Qu     138719 E=     -405.7244194467 steps=  575 RMS= 0.97499E-03 Markov E=    -405.7243634     t=   573644.9
Qu     138720 E=     -405.7250279842 steps=  631 RMS= 0.99110E-03 Markov E=    -405.7244194     t=   573647.0
Qu     138721 E=     -405.7244034925 steps=  614 RMS= 0.89835E-03 Markov E=    -405.7250280     t=   573649.0
Qu     138722 E=     -403.1379953737 steps= 1062 RMS= 0.65343E-03 Markov E=    -405.7244035     t=   573653.0
Qu     138723 E=     -405.7243774051 steps=  531 RMS= 0.89388E-03 Markov E=    -405.7244035     t=   573654.6
Qu     138724 E=     2978.1512510311 steps=  603 RMS= 0.90163E-03 Markov E=    -405.7243774     t=   573656.6
Qu     138725 E=     -394.9934423763 steps=  786 RMS= 0.51886E-03 Markov E=    -405.7243774     t=   573659.4
Qu     138726 E=     -396.2105532094 steps=  607 RMS= 0.96377E-03 Markov E=    -405.7243774     t=   573661.4
Qu     138727 E=     -405.7789421474 steps=  513 RMS= 0.96613E-03 Markov E=    -405.7243774     t=   573663.0
Qu     138728 E=     -405.7789356632 steps=  390 RMS= 0.75011E-03 Markov E=    -405.7789421     t=   573664.1
Qu     138729 E=     -405.7789065612 steps=  500 RMS= 0.71463E-03 Markov E=    -405.7789357     t=   573665.6
Qu     138730 E=     -405.7789243077 steps=  387 RMS= 0.72266E-03 Markov E=    -405.7789066     t=   573666.6
Qu     138731 E=     -409.8363810713 steps=  595 RMS= 0.93167E-03 Markov E=    -405.7789243     t=   573668.6
Qu     138732 E=     -398.0555589653 steps=  496 RMS= 0.88370E-03 Markov E=    -409.8363811     t=   573670.0
Qu     138733 E=     -409.6408464927 steps=  400 RMS= 0.80741E-03 Markov E=    -409.8363811     t=   573671.2
Qu     138734 E=     -404.1056207603 steps=  582 RMS= 0.98766E-03 Markov E=    -409.6408465     t=   573673.0
Qu     138735 E=     -403.1979899172 steps=  459 RMS= 0.94795E-03 Markov E=    -409.6408465     t=   573674.4
Qu     138736 E=     -409.8358896830 steps=  741 RMS= 0.99261E-03 Markov E=    -409.6408465     t=   573677.0
Qu     138737 E=     -388.6819314664 steps= 1014 RMS= 0.89174E-03 Markov E=    -409.8358897     t=   573680.7
Qu     138738 E=     -394.0720420602 steps=  533 RMS= 0.74737E-03 Markov E=    -409.8358897     t=   573682.4
Qu     138739 E=     -409.8359348813 steps=  352 RMS= 0.70609E-03 Markov E=    -409.8358897     t=   573683.3
Qu     138740 E=     -409.8359364935 steps=  359 RMS= 0.99101E-03 Markov E=    -409.8359349     t=   573684.3
Qu     138741 E=     -381.9414412381 steps=  535 RMS= 0.96719E-03 Markov E=    -409.8359365     t=   573686.0
Qu     138742 E=     -403.1980097345 steps=  756 RMS= 0.73050E-03 Markov E=    -409.8359365     t=   573688.6
Qu     138743 E=     -409.6408492332 steps=  383 RMS= 0.85719E-03 Markov E=    -409.8359365     t=   573689.7
Qu     138744 E=     2983.2728580473 steps= 1011 RMS= 0.89430E-03 Markov E=    -409.6408492     t=   573693.5
Qu     138745 E=     -405.7788739935 steps=  778 RMS= 0.83983E-03 Markov E=    -409.6408492     t=   573696.2
Qu     138746 E=     -390.0680160179 steps=  530 RMS= 0.95005E-03 Markov E=    -405.7788740     t=   573697.8
Qu     138747 E=     -405.7789028829 steps=  515 RMS= 0.97879E-03 Markov E=    -405.7788740     t=   573699.4
Qu     138748 E=     -401.8642749356 steps=  665 RMS= 0.83252E-03 Markov E=    -405.7789029     t=   573701.7
Qu     138749 E=     -385.9047082342 steps=  635 RMS= 0.84193E-03 Markov E=    -405.7789029     t=   573703.7
Qu     138750 E=     -397.0054654777 steps=  582 RMS= 0.98498E-03 Markov E=    -405.7789029     t=   573705.6
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     138751 E=     -405.7788896806 steps=  558 RMS= 0.87622E-03 Markov E=    -405.7789029     t=   573707.4
Qu     138752 E=     -409.6408359906 steps=  455 RMS= 0.96785E-03 Markov E=    -405.7788897     t=   573708.8
Qu     138753 E=     -405.7530574814 steps=  769 RMS= 0.48894E-03 Markov E=    -409.6408360     t=   573711.4
Qu     138754 E=     -409.6408030711 steps=  383 RMS= 0.80701E-03 Markov E=    -409.6408360     t=   573712.5
Qu     138755 E=     -409.8359369020 steps=  513 RMS= 0.97027E-03 Markov E=    -409.6408031     t=   573714.1
Qu     138756 E=     -400.7771030795 steps=  541 RMS= 0.98125E-03 Markov E=    -409.8359369     t=   573715.8
Qu     138757 E=     -402.0181257126 steps=  538 RMS= 0.83788E-03 Markov E=    -409.8359369     t=   573717.5
Qu     138758 E=     2106.9780823182 steps=  963 RMS= 0.90833E-03 Markov E=    -409.8359369     t=   573720.9
Qu     138759 E=     -392.5911162079 steps=  994 RMS= 0.88671E-03 Markov E=    -409.8359369     t=   573724.6
Qu     138760 E=     -398.4105178570 steps=  519 RMS= 0.96619E-03 Markov E=    -409.8359369     t=   573726.3
Qu     138761 E=     -405.7230807387 steps=  717 RMS= 0.85988E-03 Markov E=    -409.8359369     t=   573728.7
Qu     138762 E=     -393.9095522203 steps=  733 RMS= 0.90365E-03 Markov E=    -409.8359369     t=   573731.3
Qu     138763 E=     -394.0373020578 steps=  563 RMS= 0.72553E-03 Markov E=    -409.8359369     t=   573733.1
Qu     138764 E=     -405.7788938284 steps=  487 RMS= 0.93557E-03 Markov E=    -409.8359369     t=   573734.6
Qu     138765 E=     -407.0076421573 steps=  409 RMS= 0.80501E-03 Markov E=    -409.8359369     t=   573735.7
Qu     138766 E=     -390.6251090472 steps=  652 RMS= 0.79074E-03 Markov E=    -407.0076422     t=   573737.9
Qu     138767 E=     -401.4105662802 steps=  472 RMS= 0.97794E-03 Markov E=    -407.0076422     t=   573739.3
Qu     138768 E=     -387.6860868218 steps=  436 RMS= 0.96853E-03 Markov E=    -407.0076422     t=   573740.6
Qu     138769 E=     -407.0076358301 steps=  512 RMS= 0.99431E-03 Markov E=    -407.0076422     t=   573742.1
Qu     138770 E=     -399.5364687136 steps=  724 RMS= 0.99132E-03 Markov E=    -407.0076358     t=   573744.6
Qu     138771 E=     -405.7788963155 steps=  426 RMS= 0.96733E-03 Markov E=    -407.0076358     t=   573745.8
Qu     138772 E=     -405.7788854183 steps=  452 RMS= 0.90821E-03 Markov E=    -407.0076358     t=   573747.1
Qu     138773 E=     -401.4105743258 steps=  660 RMS= 0.94386E-03 Markov E=    -407.0076358     t=   573749.4
Qu     138774 E=     -400.7771160644 steps=  491 RMS= 0.97220E-03 Markov E=    -407.0076358     t=   573750.8
Qu     138775 E=     -407.0076382077 steps=  406 RMS= 0.95779E-03 Markov E=    -407.0076358     t=   573752.0
Qu     138776 E=     -407.0076270700 steps=  330 RMS= 0.90214E-03 Markov E=    -407.0076382     t=   573752.8
Qu     138777 E=     -409.6544839073 steps=  461 RMS= 0.92182E-03 Markov E=    -407.0076271     t=   573754.1
Qu     138778 E=     -409.6409926077 steps=  400 RMS= 0.93371E-03 Markov E=    -409.6544839     t=   573755.3
Qu     138779 E=     -398.5231693959 steps=  438 RMS= 0.92975E-03 Markov E=    -409.6409926     t=   573756.5
Qu     138780 E=     -400.7770756307 steps=  472 RMS= 0.93916E-03 Markov E=    -409.6409926     t=   573757.9
Qu     138781 E=     -409.6407822665 steps=  343 RMS= 0.95449E-03 Markov E=    -409.6409926     t=   573758.8
Qu     138782 E=     -405.7789342134 steps=  437 RMS= 0.89283E-03 Markov E=    -409.6407823     t=   573760.1
Qu     138783 E=     -395.5729741411 steps=  445 RMS= 0.97784E-03 Markov E=    -409.6407823     t=   573761.3
Qu     138784 E=     -405.7789233088 steps=  729 RMS= 0.90062E-03 Markov E=    -409.6407823     t=   573763.8
Qu     138785 E=     -405.7789412966 steps=  476 RMS= 0.91419E-03 Markov E=    -409.6407823     t=   573765.3
Qu     138786 E=     -396.5750873200 steps=  615 RMS= 0.72207E-03 Markov E=    -409.6407823     t=   573767.2
Qu     138787 E=     -400.7770976232 steps=  658 RMS= 0.73545E-03 Markov E=    -409.6407823     t=   573769.4
Qu     138788 E=     -390.0073614011 steps=  446 RMS= 0.93444E-03 Markov E=    -409.6407823     t=   573770.8
Qu     138789 E=     -405.7789241553 steps=  567 RMS= 0.77801E-03 Markov E=    -409.6407823     t=   573772.6
Qu     138790 E=     -409.8359343390 steps=  413 RMS= 0.60682E-03 Markov E=    -409.6407823     t=   573773.8
Qu     138791 E=     -407.0076237444 steps=  461 RMS= 0.98153E-03 Markov E=    -409.8359343     t=   573775.1
Qu     138792 E=   147670.2715866649 steps= 4124 RMS= 0.76994E-03 Markov E=    -409.8359343     t=   573793.2
Qu     138793 E=     -408.1023579259 steps=  364 RMS= 0.95819E-03 Markov E=    -409.8359343     t=   573794.1
Qu     138794 E=     -396.5750864326 steps=  562 RMS= 0.92264E-03 Markov E=    -408.1023579     t=   573795.9
Qu     138795 E=     -409.8359491062 steps=  459 RMS= 0.76318E-03 Markov E=    -408.1023579     t=   573797.2
Qu     138796 E=     -404.8062095014 steps=  445 RMS= 0.94688E-03 Markov E=    -409.8359491     t=   573798.5
Qu     138797 E=     -401.4105713419 steps=  640 RMS= 0.82204E-03 Markov E=    -409.8359491     t=   573800.7
Qu     138798 E=     -405.4988916924 steps=  764 RMS= 0.73285E-03 Markov E=    -409.8359491     t=   573803.3
Qu     138799 E=     -404.7969690117 steps=  602 RMS= 0.96624E-03 Markov E=    -405.4988917     t=   573805.2
Qu     138800 E=     -405.7789035358 steps=  535 RMS= 0.99890E-03 Markov E=    -404.7969690     t=   573806.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     138801 E=     -405.7789454924 steps=  583 RMS= 0.89560E-03 Markov E=    -405.7789035     t=   573808.9
Qu     138802 E=     -409.6407850327 steps=  454 RMS= 0.99124E-03 Markov E=    -405.7789455     t=   573810.3
Qu     138803 E=     -396.5178039501 steps=  652 RMS= 0.58304E-03 Markov E=    -409.6407850     t=   573812.4
Qu     138804 E=     -393.8968885854 steps=  483 RMS= 0.91425E-03 Markov E=    -409.6407850     t=   573813.8
Qu     138805 E=     -409.6408335913 steps=  389 RMS= 0.93971E-03 Markov E=    -409.6407850     t=   573814.9
Qu     138806 E=     -405.7789013302 steps=  485 RMS= 0.92199E-03 Markov E=    -409.6408336     t=   573816.3
Qu     138807 E=     -405.7789407627 steps=  574 RMS= 0.98427E-03 Markov E=    -409.6408336     t=   573818.2
Qu     138808 E=     -409.6408425798 steps=  372 RMS= 0.84977E-03 Markov E=    -409.6408336     t=   573819.2
Qu     138809 E=     -403.4825606986 steps=  734 RMS= 0.77822E-03 Markov E=    -409.6408426     t=   573821.8
Qu     138810 E=     -405.7789316891 steps=  663 RMS= 0.98441E-03 Markov E=    -409.6408426     t=   573824.0
Qu     138811 E=     -405.7789401362 steps=  535 RMS= 0.64559E-03 Markov E=    -409.6408426     t=   573825.7
Qu     138812 E=     -409.9486073183 steps=  491 RMS= 0.98135E-03 Markov E=    -409.6408426     t=   573827.2
Qu     138813 E=     -409.9486024738 steps=  353 RMS= 0.98290E-03 Markov E=    -409.9486073     t=   573828.1
Qu     138814 E=     -395.5729648083 steps=  516 RMS= 0.79747E-03 Markov E=    -409.9486025     t=   573829.6
Qu     138815 E=     -405.3691347089 steps=  499 RMS= 0.83589E-03 Markov E=    -409.9486025     t=   573831.2
Qu     138816 E=     -389.3147752268 steps=  745 RMS= 0.74386E-03 Markov E=    -409.9486025     t=   573833.7
Qu     138817 E=     -395.5729421335 steps=  588 RMS= 0.87540E-03 Markov E=    -409.9486025     t=   573835.6
Qu     138818 E=     -405.3691155461 steps=  488 RMS= 0.77120E-03 Markov E=    -409.9486025     t=   573837.1
Qu     138819 E=     -405.3690634616 steps=  631 RMS= 0.85060E-03 Markov E=    -409.9486025     t=   573839.2
Qu     138820 E=     -392.4289118965 steps=  871 RMS= 0.96684E-03 Markov E=    -409.9486025     t=   573842.4
Qu     138821 E=     -409.9485867999 steps=  339 RMS= 0.96248E-03 Markov E=    -409.9486025     t=   573843.3
Qu     138822 E=     -405.3691232810 steps=  426 RMS= 0.99345E-03 Markov E=    -409.9485868     t=   573844.5
Qu     138823 E=     -409.9486059371 steps=  388 RMS= 0.78360E-03 Markov E=    -409.9485868     t=   573845.6
Qu     138824 E=     -392.5627736106 steps=  593 RMS= 0.94306E-03 Markov E=    -409.9486059     t=   573847.5
Qu     138825 E=     -409.9485947855 steps=  334 RMS= 0.82699E-03 Markov E=    -409.9486059     t=   573848.3
Qu     138826 E=     -397.0040844053 steps=  641 RMS= 0.85162E-03 Markov E=    -409.9485948     t=   573850.5
Qu     138827 E=   149985.8150618083 steps= 3410 RMS= 0.82846E-03 Markov E=    -409.9485948     t=   573864.7
Qu     138828 E=     -398.7077470819 steps=  664 RMS= 0.92940E-03 Markov E=    -409.9485948     t=   573866.9
Qu     138829 E=     -409.9485978879 steps=  585 RMS= 0.92742E-03 Markov E=    -409.9485948     t=   573868.8
Qu     138830 E=     -404.8043864383 steps=  708 RMS= 0.67471E-03 Markov E=    -409.9485979     t=   573871.2
Qu     138831 E=     -398.9502144807 steps=  486 RMS= 0.97923E-03 Markov E=    -409.9485979     t=   573872.6
Qu     138832 E=     -389.5755653851 steps=  633 RMS= 0.48068E-03 Markov E=    -409.9485979     t=   573874.7
Qu     138833 E=     -398.9645328350 steps=  447 RMS= 0.95116E-03 Markov E=    -409.9485979     t=   573876.0
Qu     138834 E=     2929.9271698199 steps=  909 RMS= 0.93941E-03 Markov E=    -409.9485979     t=   573879.2
Qu     138835 E=     -405.9545530286 steps=  400 RMS= 0.99639E-03 Markov E=    -409.9485979     t=   573880.3
Qu     138836 E=     -404.7567701659 steps=  785 RMS= 0.63089E-03 Markov E=    -409.9485979     t=   573883.0
Qu     138837 E=   147164.7137655827 steps= 4895 RMS= 0.72189E-03 Markov E=    -409.9485979     t=   573904.0
Qu     138838 E=     -409.6408731755 steps=  570 RMS= 0.91724E-03 Markov E=    -409.9485979     t=   573905.9
Qu     138839 E=     -389.1763735964 steps=  768 RMS= 0.74110E-03 Markov E=    -409.6408732     t=   573908.5
Qu     138840 E=     -409.8358939425 steps=  378 RMS= 0.99788E-03 Markov E=    -409.6408732     t=   573909.6
Qu     138841 E=     -409.8359203541 steps=  390 RMS= 0.90689E-03 Markov E=    -409.8358939     t=   573910.6
Qu     138842 E=     -409.6407832757 steps=  408 RMS= 0.99559E-03 Markov E=    -409.8359204     t=   573911.8
Qu     138843 E=     -405.7789073225 steps=  515 RMS= 0.93724E-03 Markov E=    -409.8359204     t=   573913.4
Qu     138844 E=     -408.1023466462 steps=  409 RMS= 0.90829E-03 Markov E=    -409.8359204     t=   573914.5
Qu     138845 E=     -385.3924381655 steps=  848 RMS= 0.73591E-03 Markov E=    -409.8359204     t=   573917.5
Qu     138846 E=     -396.5750900301 steps=  473 RMS= 0.71690E-03 Markov E=    -409.8359204     t=   573918.9
Qu     138847 E=     -405.7797384772 steps=  622 RMS= 0.85198E-03 Markov E=    -409.8359204     t=   573920.9
Qu     138848 E=     -395.0284743627 steps=  749 RMS= 0.73991E-03 Markov E=    -409.8359204     t=   573923.6
Qu     138849 E=     -390.2761721232 steps=  513 RMS= 0.88235E-03 Markov E=    -409.8359204     t=   573925.1
Qu     138850 E=     -409.6408557685 steps=  386 RMS= 0.92137E-03 Markov E=    -409.8359204     t=   573926.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138851  did not converge
Qu     138851 E=   374103.9973992697 steps= 7315 RMS= 0.28724E-02 Markov E=    -409.8359204     t=   573959.6
Qu     138852 E=     -373.9585921479 steps=  750 RMS= 0.87959E-03 Markov E=    -409.8359204     t=   573962.3
Qu     138853 E=     -409.8359281312 steps=  365 RMS= 0.96585E-03 Markov E=    -409.8359204     t=   573963.2
Qu     138854 E=     -403.3019114110 steps=  531 RMS= 0.98453E-03 Markov E=    -409.8359281     t=   573964.9
Qu     138855 E=     -394.0720350231 steps=  514 RMS= 0.76833E-03 Markov E=    -409.8359281     t=   573966.5
Qu     138856 E=     -405.7789478254 steps=  505 RMS= 0.92967E-03 Markov E=    -409.8359281     t=   573968.1
Qu     138857 E=     -405.7788825938 steps=  615 RMS= 0.85856E-03 Markov E=    -409.8359281     t=   573970.1
Qu     138858 E=     -409.8359291741 steps=  319 RMS= 0.89571E-03 Markov E=    -409.8359281     t=   573971.0
Qu     138859 E=     -400.7770916572 steps=  537 RMS= 0.97832E-03 Markov E=    -409.8359292     t=   573972.6
Qu     138860 E=     -405.7976554998 steps=  739 RMS= 0.93844E-03 Markov E=    -409.8359292     t=   573975.2
Qu     138861 E=     -391.9128763312 steps=  583 RMS= 0.97344E-03 Markov E=    -409.8359292     t=   573977.0
Qu     138862 E=     -405.7789264837 steps=  626 RMS= 0.98340E-03 Markov E=    -409.8359292     t=   573979.1
Qu     138863 E=     -405.7789571563 steps=  575 RMS= 0.87113E-03 Markov E=    -409.8359292     t=   573981.0
Qu     138864 E=     -407.1918679376 steps=  692 RMS= 0.75511E-03 Markov E=    -409.8359292     t=   573983.3
Qu     138865 E=     -403.1979929975 steps=  473 RMS= 0.96861E-03 Markov E=    -407.1918679     t=   573984.7
Qu     138866 E=     -405.3691355125 steps=  512 RMS= 0.97267E-03 Markov E=    -407.1918679     t=   573986.2
Qu     138867 E=     -400.9636441100 steps=  489 RMS= 0.98560E-03 Markov E=    -407.1918679     t=   573987.7
Qu     138868 E=     -405.7789165047 steps=  453 RMS= 0.89071E-03 Markov E=    -407.1918679     t=   573989.1
Qu     138869 E=     -389.4330465824 steps=  774 RMS= 0.90774E-03 Markov E=    -405.7789165     t=   573991.8
Qu     138870 E=     -384.4604263901 steps=  485 RMS= 0.90335E-03 Markov E=    -405.7789165     t=   573993.2
Qu     138871 E=     -405.7789057173 steps=  517 RMS= 0.95155E-03 Markov E=    -405.7789165     t=   573994.8
Qu     138872 E=     2978.7270206855 steps=  747 RMS= 0.92164E-03 Markov E=    -405.7789057     t=   573997.4
Qu     138873 E=     -405.7789262281 steps=  408 RMS= 0.94023E-03 Markov E=    -405.7789057     t=   573998.5
Qu     138874 E=     -405.7789212845 steps=  430 RMS= 0.82811E-03 Markov E=    -405.7789262     t=   573999.8
Qu     138875 E=     -400.0996067726 steps=  488 RMS= 0.93671E-03 Markov E=    -405.7789213     t=   574001.2
Qu     138876 E=     3267.7913630926 steps=  837 RMS= 0.81582E-03 Markov E=    -405.7789213     t=   574004.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138877  did not converge
Qu     138877 E=   388547.7978516002 steps= 6229 RMS= 0.36385E-02 Markov E=    -405.7789213     t=   574031.9
Qu     138878 E=     -394.2824881155 steps=  512 RMS= 0.95506E-03 Markov E=    -405.7789213     t=   574033.5
Qu     138879 E=     -405.7789182483 steps=  628 RMS= 0.80704E-03 Markov E=    -405.7789213     t=   574035.6
Qu     138880 E=     -405.7789452211 steps=  469 RMS= 0.89050E-03 Markov E=    -405.7789182     t=   574037.0
Qu     138881 E=     -401.8773596498 steps=  440 RMS= 0.92701E-03 Markov E=    -405.7789452     t=   574038.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138882  did not converge
Qu     138882 E=   557869.7674883819 steps= 4860 RMS= 0.15237E-01 Markov E=    -405.7789452     t=   574060.3
Qu     138883 E=     -409.6408680747 steps=  399 RMS= 0.67300E-03 Markov E=    -405.7789452     t=   574061.4
Qu     138884 E=     -401.6648093895 steps=  586 RMS= 0.84300E-03 Markov E=    -409.6408681     t=   574063.3
Qu     138885 E=     -409.6408286324 steps=  394 RMS= 0.97616E-03 Markov E=    -409.6408681     t=   574064.4
Qu     138886 E=     -394.2551997037 steps=  584 RMS= 0.99491E-03 Markov E=    -409.6408286     t=   574066.3
Qu     138887 E=     -409.8359124188 steps=  336 RMS= 0.97786E-03 Markov E=    -409.6408286     t=   574067.2
Qu     138888 E=     -387.2304800298 steps=  581 RMS= 0.96707E-03 Markov E=    -409.8359124     t=   574069.0
Qu     138889 E=     -401.8643016297 steps=  474 RMS= 0.98352E-03 Markov E=    -409.8359124     t=   574070.4
Qu     138890 E=     -409.6408588913 steps=  401 RMS= 0.99160E-03 Markov E=    -409.8359124     t=   574071.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138891  did not converge
Qu     138891 E=  2324480.0896906010 steps= 6144 RMS= 0.48323E-01 Markov E=    -409.6408589     t=   574099.2
Qu     138892 E=     -409.6408600731 steps=  353 RMS= 0.74528E-03 Markov E=    -409.6408589     t=   574100.2
Qu     138893 E=     -394.5486432442 steps=  646 RMS= 0.83091E-03 Markov E=    -409.6408601     t=   574102.3
Qu     138894 E=     -409.6409094610 steps=  372 RMS= 0.73717E-03 Markov E=    -409.6408601     t=   574103.3
Qu     138895 E=     -397.4294928754 steps=  709 RMS= 0.80459E-03 Markov E=    -409.6409095     t=   574105.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138896  did not converge
Qu     138896 E=   401906.4029361245 steps= 5291 RMS= 0.44868E-02 Markov E=    -409.6409095     t=   574129.6
Qu     138897 E=     -405.7789546085 steps=  505 RMS= 0.63767E-03 Markov E=    -409.6409095     t=   574131.2
Qu     138898 E=     -409.8359535154 steps= 1039 RMS= 0.82738E-03 Markov E=    -409.6409095     t=   574135.0
Qu     138899 E=     -401.2139398772 steps=  471 RMS= 0.98810E-03 Markov E=    -409.8359535     t=   574136.4
Qu     138900 E=     -405.7789334315 steps=  432 RMS= 0.90443E-03 Markov E=    -409.8359535     t=   574137.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     138901 E=     -405.7789427416 steps=  474 RMS= 0.98871E-03 Markov E=    -409.8359535     t=   574139.1
Qu     138902 E=     -402.8576238761 steps=  912 RMS= 0.87077E-03 Markov E=    -409.8359535     t=   574142.5
Qu     138903 E=     -409.6408690074 steps=  598 RMS= 0.76743E-03 Markov E=    -409.8359535     t=   574144.5
Qu     138904 E=     -405.8079940321 steps=  735 RMS= 0.92770E-03 Markov E=    -409.6408690     t=   574147.0
Qu     138905 E=     -409.6407656242 steps=  365 RMS= 0.85561E-03 Markov E=    -409.6408690     t=   574148.0
Qu     138906 E=     -409.8359317522 steps=  388 RMS= 0.90984E-03 Markov E=    -409.6407656     t=   574149.1
Qu     138907 E=     -405.7790343060 steps=  707 RMS= 0.91126E-03 Markov E=    -409.8359318     t=   574151.5
Qu     138908 E=     -405.7789283224 steps=  562 RMS= 0.87764E-03 Markov E=    -409.8359318     t=   574153.3
Qu     138909 E=     -409.8359195098 steps=  416 RMS= 0.87821E-03 Markov E=    -409.8359318     t=   574154.5
Qu     138910 E=     -394.3148220669 steps=  776 RMS= 0.97767E-03 Markov E=    -409.8359195     t=   574157.3
Qu     138911 E=     -409.6408348825 steps=  337 RMS= 0.95186E-03 Markov E=    -409.8359195     t=   574158.1
Qu     138912 E=     -405.7788963187 steps=  889 RMS= 0.89064E-03 Markov E=    -409.6408349     t=   574161.4
Qu     138913 E=     -409.8359228601 steps=  392 RMS= 0.90075E-03 Markov E=    -409.6408349     t=   574162.5
Qu     138914 E=     -401.8642866379 steps=  709 RMS= 0.72932E-03 Markov E=    -409.8359229     t=   574165.0
Qu     138915 E=     -403.1979937963 steps=  682 RMS= 0.99418E-03 Markov E=    -409.8359229     t=   574167.3
Qu     138916 E=     -399.7882659961 steps=  648 RMS= 0.98539E-03 Markov E=    -409.8359229     t=   574169.5
Qu     138917 E=     -404.8062218412 steps=  474 RMS= 0.88361E-03 Markov E=    -409.8359229     t=   574171.0
Qu     138918 E=     -406.6216211818 steps=  655 RMS= 0.90200E-03 Markov E=    -409.8359229     t=   574173.2
Qu     138919 E=     -403.1980126280 steps=  485 RMS= 0.67033E-03 Markov E=    -409.8359229     t=   574174.6
Qu     138920 E=     -385.6388596765 steps=  661 RMS= 0.90172E-03 Markov E=    -409.8359229     t=   574176.9
Qu     138921 E=     -409.8358929280 steps=  336 RMS= 0.94190E-03 Markov E=    -409.8359229     t=   574177.8
Qu     138922 E=     -386.8322813480 steps=  465 RMS= 0.95478E-03 Markov E=    -409.8358929     t=   574179.1
Qu     138923 E=     -398.6576472390 steps=  697 RMS= 0.97364E-03 Markov E=    -409.8358929     t=   574181.5
Qu     138924 E=     -392.5782864183 steps=  556 RMS= 0.78970E-03 Markov E=    -409.8358929     t=   574183.3
Qu     138925 E=     -409.8359538635 steps=  681 RMS= 0.87550E-03 Markov E=    -409.8358929     t=   574185.7
Qu     138926 E=     -400.9636526781 steps=  620 RMS= 0.82501E-03 Markov E=    -409.8359539     t=   574187.7
Qu     138927 E=     -405.7789356018 steps=  467 RMS= 0.86091E-03 Markov E=    -409.8359539     t=   574189.1
Qu     138928 E=     -405.7788107274 steps=  598 RMS= 0.88364E-03 Markov E=    -409.8359539     t=   574191.1
Qu     138929 E=     -405.7797392474 steps=  560 RMS= 0.97245E-03 Markov E=    -409.8359539     t=   574192.9
Qu     138930 E=     -405.7789119883 steps=  455 RMS= 0.99356E-03 Markov E=    -409.8359539     t=   574194.2
Qu     138931 E=     -405.7789280668 steps=  418 RMS= 0.80465E-03 Markov E=    -405.7789120     t=   574195.4
Qu     138932 E=     -405.7794478712 steps=  591 RMS= 0.75757E-03 Markov E=    -405.7789281     t=   574197.3
Qu     138933 E=     -405.7794449460 steps=  478 RMS= 0.97472E-03 Markov E=    -405.7794479     t=   574198.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138934  did not converge
Qu     138934 E=     -387.2544337712 steps=  979 RMS= 0.16058E-01 Markov E=    -405.7794449     t=   574202.4
Qu     138935 E=     -373.2527011329 steps=  860 RMS= 0.95938E-03 Markov E=    -405.7794449     t=   574205.4
Qu     138936 E=     -402.9021954428 steps=  740 RMS= 0.59140E-03 Markov E=    -405.7794449     t=   574207.9
Qu     138937 E=     -405.7789468699 steps=  433 RMS= 0.89345E-03 Markov E=    -405.7794449     t=   574209.2
Qu     138938 E=     -390.9243660134 steps=  985 RMS= 0.86325E-03 Markov E=    -405.7789469     t=   574212.7
Qu     138939 E=     -405.7797308159 steps=  591 RMS= 0.99021E-03 Markov E=    -405.7789469     t=   574214.7
Qu     138940 E=     -405.7789375984 steps=  413 RMS= 0.99358E-03 Markov E=    -405.7797308     t=   574215.8
Qu     138941 E=     -405.7789246355 steps=  511 RMS= 0.98895E-03 Markov E=    -405.7789376     t=   574217.4
Qu     138942 E=     -405.7789451906 steps=  420 RMS= 0.81008E-03 Markov E=    -405.7789246     t=   574218.6
Qu     138943 E=     -405.7805747206 steps=  680 RMS= 0.72612E-03 Markov E=    -405.7789452     t=   574220.9
Qu     138944 E=     -397.0876383520 steps=  807 RMS= 0.85900E-03 Markov E=    -405.7805747     t=   574223.8
Qu     138945 E=     -405.7789187481 steps=  465 RMS= 0.97872E-03 Markov E=    -405.7805747     t=   574225.2
Qu     138946 E=     -391.1173197022 steps=  546 RMS= 0.90203E-03 Markov E=    -405.7789187     t=   574226.9
Qu     138947 E=     -387.9436688750 steps=  717 RMS= 0.87433E-03 Markov E=    -405.7789187     t=   574229.4
Qu     138948 E=     2980.9375457909 steps=  807 RMS= 0.86282E-03 Markov E=    -405.7789187     t=   574232.2
Qu     138949 E=     -405.7789083910 steps=  416 RMS= 0.76440E-03 Markov E=    -405.7789187     t=   574233.4
Qu     138950 E=     -405.7789243265 steps=  602 RMS= 0.99935E-03 Markov E=    -405.7789084     t=   574235.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     138951 E=     -409.6410112864 steps=  741 RMS= 0.97542E-03 Markov E=    -405.7789243     t=   574238.0
Qu     138952 E=     -401.2139190899 steps=  565 RMS= 0.98957E-03 Markov E=    -409.6410113     t=   574239.8
Qu     138953 E=     -405.7788510659 steps=  855 RMS= 0.93375E-03 Markov E=    -409.6410113     t=   574243.0
Qu     138954 E=     -391.1245019820 steps=  431 RMS= 0.77485E-03 Markov E=    -409.6410113     t=   574244.2
Qu     138955 E=     -409.6409255229 steps=  343 RMS= 0.93252E-03 Markov E=    -409.6410113     t=   574245.1
Qu     138956 E=     -409.6408065920 steps=  496 RMS= 0.90915E-03 Markov E=    -409.6409255     t=   574246.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138957  did not converge
Qu     138957 E=   557878.3722816048 steps= 4523 RMS= 0.29343E-01 Markov E=    -409.6408066     t=   574266.7
Qu     138958 E=     -405.8255574333 steps=  724 RMS= 0.87493E-03 Markov E=    -409.6408066     t=   574269.2
Qu     138959 E=     -408.1023755907 steps=  426 RMS= 0.90988E-03 Markov E=    -409.6408066     t=   574270.4
Qu     138960 E=     -409.6408078309 steps=  442 RMS= 0.93788E-03 Markov E=    -409.6408066     t=   574271.6
Qu     138961 E=     -409.8359423242 steps=  316 RMS= 0.80567E-03 Markov E=    -409.6408078     t=   574272.5
Qu     138962 E=     -399.8283199451 steps=  402 RMS= 0.78682E-03 Markov E=    -409.8359423     t=   574273.6
Qu     138963 E=     -392.5627932228 steps=  377 RMS= 0.86258E-03 Markov E=    -409.8359423     t=   574274.6
Qu     138964 E=     -405.7797468600 steps=  595 RMS= 0.74959E-03 Markov E=    -409.8359423     t=   574276.6
Qu     138965 E=     -384.6991273353 steps=  820 RMS= 0.73424E-03 Markov E=    -409.8359423     t=   574279.4
WARNING - Quench  138966  did not converge
Qu     138966 E=  2324475.6425219150 steps=10000 RMS= 0.35892     Markov E=    -409.8359423     t=   574325.0
Qu     138967 E=     2979.0590032482 steps=  848 RMS= 0.91095E-03 Markov E=    -409.8359423     t=   574328.0
Qu     138968 E=     -394.7221415482 steps=  458 RMS= 0.69158E-03 Markov E=    -409.8359423     t=   574329.4
Qu     138969 E=     -403.4825933718 steps=  801 RMS= 0.86852E-03 Markov E=    -409.8359423     t=   574332.2
Qu     138970 E=     -409.8359358339 steps=  346 RMS= 0.92624E-03 Markov E=    -409.8359423     t=   574333.1
Qu     138971 E=     -397.0664174060 steps=  772 RMS= 0.92549E-03 Markov E=    -409.8359358     t=   574335.9
Qu     138972 E=     -382.4889359776 steps= 1064 RMS= 0.97088E-03 Markov E=    -409.8359358     t=   574339.8
Qu     138973 E=     -407.0076017867 steps=  423 RMS= 0.91625E-03 Markov E=    -409.8359358     t=   574341.0
Qu     138974 E=     -408.1023184334 steps=  471 RMS= 0.74466E-03 Markov E=    -409.8359358     t=   574342.4
Qu     138975 E=     -409.8359375936 steps=  359 RMS= 0.87006E-03 Markov E=    -409.8359358     t=   574343.3
Qu     138976 E=     -405.7843752798 steps=  726 RMS= 0.84548E-03 Markov E=    -409.8359376     t=   574345.8
Qu     138977 E=     -389.7329906809 steps=  906 RMS= 0.87728E-03 Markov E=    -409.8359376     t=   574349.1
Qu     138978 E=     -405.7789839380 steps=  637 RMS= 0.72140E-03 Markov E=    -409.8359376     t=   574351.2
Qu     138979 E=     -401.2139297699 steps=  462 RMS= 0.78928E-03 Markov E=    -409.8359376     t=   574352.5
Qu     138980 E=     -403.1954253678 steps=  694 RMS= 0.80687E-03 Markov E=    -409.8359376     t=   574354.9
Qu     138981 E=     -409.8359513551 steps=  431 RMS= 0.89467E-03 Markov E=    -409.8359376     t=   574356.1
Qu     138982 E=     -404.8062293919 steps=  499 RMS= 0.86751E-03 Markov E=    -409.8359514     t=   574357.7
Qu     138983 E=     -409.6408593034 steps=  340 RMS= 0.86502E-03 Markov E=    -409.8359514     t=   574358.6
Qu     138984 E=     -377.8997711549 steps=  918 RMS= 0.99177E-03 Markov E=    -409.6408593     t=   574362.0
Qu     138985 E=     -402.3803952893 steps=  556 RMS= 0.84917E-03 Markov E=    -409.6408593     t=   574363.8
Qu     138986 E=     -405.7789380354 steps=  606 RMS= 0.55560E-03 Markov E=    -409.6408593     t=   574365.8
WARNING - Quench  138987  did not converge
Qu     138987 E=  1771775.0700412830 steps=10000 RMS=  9.6495     Markov E=    -409.6408593     t=   574409.4
Qu     138988 E=     -406.6216051997 steps=  358 RMS= 0.87914E-03 Markov E=    -409.6408593     t=   574410.3
Qu     138989 E=     -391.8800498199 steps=  508 RMS= 0.98014E-03 Markov E=    -409.6408593     t=   574411.9
Qu     138990 E=     -398.0555840937 steps= 1013 RMS= 0.89609E-03 Markov E=    -409.6408593     t=   574415.6
Qu     138991 E=     -405.7789284624 steps=  481 RMS= 0.81053E-03 Markov E=    -409.6408593     t=   574417.1
Qu     138992 E=     -368.3512179351 steps=  737 RMS= 0.94660E-03 Markov E=    -409.6408593     t=   574419.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  138993  did not converge
Qu     138993 E=   557883.3295916322 steps= 4789 RMS= 0.46039E-02 Markov E=    -409.6408593     t=   574441.1
Qu     138994 E=     -409.6408079028 steps=  363 RMS= 0.95950E-03 Markov E=    -409.6408593     t=   574442.0
Qu     138995 E=     -400.7776828383 steps=  615 RMS= 0.91300E-03 Markov E=    -409.6408079     t=   574444.0
Qu     138996 E=     -405.7790425807 steps=  731 RMS= 0.99014E-03 Markov E=    -409.6408079     t=   574446.6
Qu     138997 E=     -403.7669167899 steps=  405 RMS= 0.92737E-03 Markov E=    -409.6408079     t=   574447.8
Qu     138998 E=     3268.4953238364 steps=  797 RMS= 0.79919E-03 Markov E=    -409.6408079     t=   574450.5
Qu     138999 E=     3263.8904246719 steps=  848 RMS= 0.87214E-03 Markov E=    -409.6408079     t=   574453.6
Qu     139000 E=     -390.3486056212 steps=  687 RMS= 0.82061E-03 Markov E=    -409.6408079     t=   574456.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     139001 E=     -405.7876971514 steps=  870 RMS= 0.64413E-03 Markov E=    -409.6408079     t=   574459.1
Qu     139002 E=     -403.8497243923 steps=  592 RMS= 0.82219E-03 Markov E=    -409.6408079     t=   574461.1
Qu     139003 E=     -405.7789208339 steps=  685 RMS= 0.90326E-03 Markov E=    -409.6408079     t=   574463.4
Qu     139004 E=     2522.3914460712 steps=  799 RMS= 0.78232E-03 Markov E=    -409.6408079     t=   574466.2
Qu     139005 E=     -405.7790109445 steps=  650 RMS= 0.89041E-03 Markov E=    -409.6408079     t=   574468.4
Qu     139006 E=     -405.7794351130 steps=  633 RMS= 0.97125E-03 Markov E=    -405.7790109     t=   574470.5
Qu     139007 E=     -396.9590014667 steps=  786 RMS= 0.60737E-03 Markov E=    -405.7794351     t=   574473.3
Qu     139008 E=     -405.7821080414 steps=  733 RMS= 0.95976E-03 Markov E=    -405.7794351     t=   574475.8
Qu     139009 E=     -405.7789337903 steps=  443 RMS= 0.98251E-03 Markov E=    -405.7821080     t=   574477.1
Qu     139010 E=     -398.2079035323 steps=  488 RMS= 0.97536E-03 Markov E=    -405.7789338     t=   574478.6
Qu     139011 E=     -405.7789300756 steps=  474 RMS= 0.98929E-03 Markov E=    -405.7789338     t=   574480.0
Qu     139012 E=     3263.8904173302 steps=  995 RMS= 0.73807E-03 Markov E=    -405.7789301     t=   574483.8
Qu     139013 E=     -396.9208022062 steps=  413 RMS= 0.70093E-03 Markov E=    -405.7789301     t=   574484.9
Qu     139014 E=     -405.7789439154 steps=  437 RMS= 0.97046E-03 Markov E=    -405.7789301     t=   574486.2
Qu     139015 E=     -405.7789442176 steps=  542 RMS= 0.99197E-03 Markov E=    -405.7789439     t=   574487.9
Qu     139016 E=     -405.7779941585 steps=  630 RMS= 0.93035E-03 Markov E=    -405.7789442     t=   574490.0
Qu     139017 E=     -405.7789200245 steps=  518 RMS= 0.98146E-03 Markov E=    -405.7779942     t=   574491.6
Qu     139018 E=     -405.7789315396 steps=  424 RMS= 0.71653E-03 Markov E=    -405.7789200     t=   574492.8
Qu     139019 E=     -400.7058556245 steps=  505 RMS= 0.98483E-03 Markov E=    -405.7789315     t=   574494.4
Qu     139020 E=     -403.1980082409 steps=  602 RMS= 0.89404E-03 Markov E=    -405.7789315     t=   574496.4
Qu     139021 E=     -395.2900195910 steps=  543 RMS= 0.97751E-03 Markov E=    -405.7789315     t=   574498.1
Qu     139022 E=     -401.4105806939 steps=  813 RMS= 0.71994E-03 Markov E=    -405.7789315     t=   574501.0
Qu     139023 E=     -389.7331058917 steps=  573 RMS= 0.88779E-03 Markov E=    -405.7789315     t=   574502.8
Qu     139024 E=     -405.7789226524 steps=  402 RMS= 0.97009E-03 Markov E=    -405.7789315     t=   574504.0
Qu     139025 E=     -395.0019833698 steps=  645 RMS= 0.87260E-03 Markov E=    -405.7789227     t=   574506.1
Qu     139026 E=     -395.9694890597 steps=  446 RMS= 0.87933E-03 Markov E=    -405.7789227     t=   574507.4
Qu     139027 E=     -378.8432974719 steps=  728 RMS= 0.81822E-03 Markov E=    -405.7789227     t=   574509.9
Qu     139028 E=     -382.7777155585 steps=  646 RMS= 0.98514E-03 Markov E=    -405.7789227     t=   574512.0
Qu     139029 E=     -409.8374773710 steps=  687 RMS= 0.97726E-03 Markov E=    -405.7789227     t=   574514.3
Qu     139030 E=     -409.8359045871 steps=  280 RMS= 0.95311E-03 Markov E=    -409.8374774     t=   574515.0
Qu     139031 E=     -403.1979656383 steps=  708 RMS= 0.87601E-03 Markov E=    -409.8359046     t=   574517.5
Qu     139032 E=     -390.5394307189 steps=  444 RMS= 0.80880E-03 Markov E=    -409.8359046     t=   574518.7
Qu     139033 E=   147610.0403969990 steps= 4793 RMS= 0.82478E-03 Markov E=    -409.8359046     t=   574540.0
Qu     139034 E=     -409.6408413634 steps=  384 RMS= 0.93570E-03 Markov E=    -409.8359046     t=   574541.0
Qu     139035 E=     -409.9485934442 steps=  436 RMS= 0.94206E-03 Markov E=    -409.6408414     t=   574542.3
Qu     139036 E=     -405.3690965350 steps=  443 RMS= 0.97654E-03 Markov E=    -409.9485934     t=   574543.6
Qu     139037 E=     -409.9485961254 steps=  303 RMS= 0.70149E-03 Markov E=    -409.9485934     t=   574544.3
Qu     139038 E=     -383.5464905639 steps=  839 RMS= 0.88592E-03 Markov E=    -409.9485961     t=   574547.3
Qu     139039 E=     -391.3106656812 steps=  724 RMS= 0.95596E-03 Markov E=    -409.9485961     t=   574549.8
Qu     139040 E=     -392.7319586530 steps=  490 RMS= 0.97984E-03 Markov E=    -409.9485961     t=   574551.2
Qu     139041 E=     -383.4342833103 steps=  890 RMS= 0.82652E-03 Markov E=    -409.9485961     t=   574554.4
Qu     139042 E=     -405.3691347931 steps=  422 RMS= 0.65387E-03 Markov E=    -409.9485961     t=   574555.6
Qu     139043 E=     -405.3691019648 steps=  498 RMS= 0.96760E-03 Markov E=    -409.9485961     t=   574557.2
Qu     139044 E=     -409.9697302363 steps=  778 RMS= 0.95601E-03 Markov E=    -405.3691020     t=   574559.8
Qu     139045 E=     -405.3785621299 steps=  496 RMS= 0.99119E-03 Markov E=    -409.9697302     t=   574561.3
Qu     139046 E=     -405.3691097998 steps=  494 RMS= 0.72966E-03 Markov E=    -409.9697302     t=   574562.8
Qu     139047 E=     -384.1619633741 steps=  753 RMS= 0.91313E-03 Markov E=    -409.9697302     t=   574565.4
Qu     139048 E=     -409.9486000034 steps=  368 RMS= 0.82344E-03 Markov E=    -409.9697302     t=   574566.4
Qu     139049 E=     -405.3691177429 steps=  488 RMS= 0.84983E-03 Markov E=    -409.9486000     t=   574567.8
Qu     139050 E=     -398.9645320306 steps=  383 RMS= 0.94011E-03 Markov E=    -409.9486000     t=   574568.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     139051 E=     3318.9517851921 steps=  625 RMS= 0.99623E-03 Markov E=    -409.9486000     t=   574570.9
Qu     139052 E=     -405.3691022997 steps=  482 RMS= 0.89689E-03 Markov E=    -409.9486000     t=   574572.4
Qu     139053 E=     -409.9485974496 steps=  341 RMS= 0.87467E-03 Markov E=    -409.9486000     t=   574573.3
Qu     139054 E=     -409.9485852679 steps=  372 RMS= 0.95890E-03 Markov E=    -409.9485974     t=   574574.3
Qu     139055 E=     -409.9485863740 steps=  316 RMS= 0.92580E-03 Markov E=    -409.9485853     t=   574575.1
Qu     139056 E=     -409.6407329078 steps=  468 RMS= 0.91689E-03 Markov E=    -409.9485864     t=   574576.5
Qu     139057 E=     -409.6408074677 steps=  350 RMS= 0.97849E-03 Markov E=    -409.6407329     t=   574577.4
Qu     139058 E=     -405.7788293196 steps=  677 RMS= 0.92194E-03 Markov E=    -409.6408075     t=   574579.7
Qu     139059 E=     -405.7789731868 steps=  697 RMS= 0.95977E-03 Markov E=    -409.6408075     t=   574582.0
Qu     139060 E=     -409.8359279710 steps=  407 RMS= 0.82137E-03 Markov E=    -409.6408075     t=   574583.2
Qu     139061 E=     3280.7242169402 steps= 1224 RMS= 0.94704E-03 Markov E=    -409.8359280     t=   574587.7
Qu     139062 E=     2110.3693276968 steps=  910 RMS= 0.98026E-03 Markov E=    -409.8359280     t=   574590.9
Qu     139063 E=     -407.7697989264 steps=  323 RMS= 0.97485E-03 Markov E=    -409.8359280     t=   574591.8
Qu     139064 E=     -401.2139326575 steps=  478 RMS= 0.99447E-03 Markov E=    -409.8359280     t=   574593.2
Qu     139065 E=     -404.3933317462 steps=  494 RMS= 0.78364E-03 Markov E=    -409.8359280     t=   574594.7
Qu     139066 E=     -405.7789810555 steps=  620 RMS= 0.88900E-03 Markov E=    -409.8359280     t=   574596.7
Qu     139067 E=     2092.3025610991 steps=  483 RMS= 0.84765E-03 Markov E=    -409.8359280     t=   574598.1
Qu     139068 E=     -405.7797374639 steps=  552 RMS= 0.85586E-03 Markov E=    -409.8359280     t=   574599.9
Qu     139069 E=     -386.5155351382 steps=  585 RMS= 0.96065E-03 Markov E=    -409.8359280     t=   574601.8
Qu     139070 E=   147601.5913777755 steps= 4156 RMS= 0.98171E-03 Markov E=    -409.8359280     t=   574620.1
Qu     139071 E=     -409.6407771760 steps=  373 RMS= 0.79667E-03 Markov E=    -409.8359280     t=   574621.1
Qu     139072 E=     -397.5570983536 steps=  858 RMS= 0.75849E-03 Markov E=    -409.6407772     t=   574624.1
Qu     139073 E=     -389.4354434008 steps=  873 RMS= 0.97108E-03 Markov E=    -409.6407772     t=   574627.3
Qu     139074 E=     -408.1023781007 steps=  423 RMS= 0.88490E-03 Markov E=    -409.6407772     t=   574628.5
Qu     139075 E=     -401.8643210707 steps=  672 RMS= 0.57096E-03 Markov E=    -408.1023781     t=   574630.8
Qu     139076 E=     -405.7789452953 steps=  726 RMS= 0.59189E-03 Markov E=    -408.1023781     t=   574633.3
Qu     139077 E=     -405.7789478262 steps=  443 RMS= 0.83532E-03 Markov E=    -405.7789453     t=   574634.6
Qu     139078 E=     -385.1670431860 steps=  862 RMS= 0.75672E-03 Markov E=    -405.7789478     t=   574637.6
Qu     139079 E=     -405.7789460402 steps=  469 RMS= 0.81773E-03 Markov E=    -405.7789478     t=   574639.0
Qu     139080 E=     -405.7795048212 steps=  720 RMS= 0.94416E-03 Markov E=    -405.7789460     t=   574641.5
Qu     139081 E=     -405.7872821869 steps=  679 RMS= 0.81931E-03 Markov E=    -405.7795048     t=   574643.8
Qu     139082 E=     -396.9208042626 steps=  592 RMS= 0.87028E-03 Markov E=    -405.7872822     t=   574645.8
Qu     139083 E=     -405.7789415204 steps=  566 RMS= 0.69484E-03 Markov E=    -405.7872822     t=   574647.6
Qu     139084 E=     -405.7789571690 steps=  611 RMS= 0.78603E-03 Markov E=    -405.7789415     t=   574649.6
Qu     139085 E=     -376.1159068028 steps=  795 RMS= 0.81166E-03 Markov E=    -405.7789572     t=   574652.4
Qu     139086 E=     -387.1881056608 steps=  692 RMS= 0.89013E-03 Markov E=    -405.7789572     t=   574654.8
Qu     139087 E=     2987.2155063391 steps=  805 RMS= 0.97191E-03 Markov E=    -405.7789572     t=   574657.5
Qu     139088 E=     -401.8783790116 steps=  516 RMS= 0.90329E-03 Markov E=    -405.7789572     t=   574659.1
Qu     139089 E=     -405.7818721132 steps=  606 RMS= 0.97688E-03 Markov E=    -405.7789572     t=   574661.0
Qu     139090 E=     -381.0345158402 steps=  848 RMS= 0.67483E-03 Markov E=    -405.7818721     t=   574664.0
Qu     139091 E=     -405.7789223367 steps=  426 RMS= 0.88859E-03 Markov E=    -405.7818721     t=   574665.3
Qu     139092 E=     -409.8359270241 steps=  417 RMS= 0.93685E-03 Markov E=    -405.7789223     t=   574666.4
Qu     139093 E=     -405.8649004725 steps=  715 RMS= 0.97730E-03 Markov E=    -409.8359270     t=   574668.9
Qu     139094 E=     -395.4683058616 steps=  797 RMS= 0.51228E-03 Markov E=    -405.8649005     t=   574671.7
Qu     139095 E=     -405.7789357043 steps=  414 RMS= 0.90911E-03 Markov E=    -405.8649005     t=   574672.8
Qu     139096 E=     -405.7789294809 steps=  497 RMS= 0.97505E-03 Markov E=    -405.7789357     t=   574674.3
Qu     139097 E=     -409.2214680157 steps=  502 RMS= 0.87883E-03 Markov E=    -405.7789295     t=   574675.9
Qu     139098 E=     -389.6655821396 steps= 1012 RMS= 0.98460E-03 Markov E=    -409.2214680     t=   574679.6
Qu     139099 E=     -400.6616368332 steps=  582 RMS= 0.99623E-03 Markov E=    -409.2214680     t=   574681.5
Qu     139100 E=     -405.2896447825 steps=  716 RMS= 0.93502E-03 Markov E=    -409.2214680     t=   574683.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     139101 E=     -387.8437313969 steps=  450 RMS= 0.97090E-03 Markov E=    -409.2214680     t=   574685.3
Qu     139102 E=     -381.5712912702 steps=  359 RMS= 0.86921E-03 Markov E=    -409.2214680     t=   574686.3
Qu     139103 E=     -400.2842943673 steps=  452 RMS= 0.90959E-03 Markov E=    -409.2214680     t=   574687.6
Qu     139104 E=     -405.2015820299 steps=  688 RMS= 0.69045E-03 Markov E=    -409.2214680     t=   574689.9
Qu     139105 E=     -409.2214810782 steps=  348 RMS= 0.99894E-03 Markov E=    -409.2214680     t=   574690.8
Qu     139106 E=     -387.7891910224 steps=  554 RMS= 0.93459E-03 Markov E=    -409.2214811     t=   574692.5
Qu     139107 E=     -409.4227132296 steps=  310 RMS= 0.83115E-03 Markov E=    -409.2214811     t=   574693.3
Qu     139108 E=     -409.2214878638 steps=  460 RMS= 0.95269E-03 Markov E=    -409.4227132     t=   574694.7
Qu     139109 E=     2097.4335968849 steps=  914 RMS= 0.79815E-03 Markov E=    -409.2214879     t=   574698.0
Qu     139110 E=     -404.1825148825 steps=  349 RMS= 0.81793E-03 Markov E=    -409.2214879     t=   574698.9
Qu     139111 E=   147693.8594160192 steps= 5726 RMS= 0.52617E-03 Markov E=    -409.2214879     t=   574723.7
Qu     139112 E=     -393.4612569208 steps=  957 RMS= 0.94745E-03 Markov E=    -409.2214879     t=   574727.2
Qu     139113 E=     -405.2610214127 steps=  598 RMS= 0.96148E-03 Markov E=    -409.2214879     t=   574729.1
Qu     139114 E=     -400.2842376539 steps=  383 RMS= 0.98793E-03 Markov E=    -409.2214879     t=   574730.2
Qu     139115 E=     -405.2609791472 steps=  462 RMS= 0.91834E-03 Markov E=    -409.2214879     t=   574731.5
Qu     139116 E=     -407.7760670424 steps=  355 RMS= 0.89686E-03 Markov E=    -409.2214879     t=   574732.5
Qu     139117 E=     -409.4227742163 steps=  468 RMS= 0.86984E-03 Markov E=    -409.2214879     t=   574733.8
Qu     139118 E=     2980.5399369006 steps=  710 RMS= 0.80478E-03 Markov E=    -409.4227742     t=   574736.2
Qu     139119 E=     -388.4780223921 steps=  580 RMS= 0.94184E-03 Markov E=    -409.4227742     t=   574738.1
Qu     139120 E=     -399.2709080217 steps=  572 RMS= 0.97729E-03 Markov E=    -409.4227742     t=   574740.0
Qu     139121 E=     -398.9501739978 steps=  503 RMS= 0.98636E-03 Markov E=    -409.4227742     t=   574741.5
Qu     139122 E=   147602.0585506049 steps= 3955 RMS= 0.77070E-03 Markov E=    -409.4227742     t=   574758.9
Qu     139123 E=     -405.2610114149 steps=  539 RMS= 0.94561E-03 Markov E=    -409.4227742     t=   574760.6
Qu     139124 E=     -387.7326236646 steps=  740 RMS= 0.88030E-03 Markov E=    -409.4227742     t=   574763.1
Qu     139125 E=     -409.4227604994 steps=  353 RMS= 0.99755E-03 Markov E=    -409.4227742     t=   574764.1
Qu     139126 E=     -390.3014174419 steps=  771 RMS= 0.84662E-03 Markov E=    -409.4227605     t=   574766.8
Qu     139127 E=     -386.6214586422 steps=  664 RMS= 0.97798E-03 Markov E=    -409.4227605     t=   574769.1
Qu     139128 E=     -394.7241671940 steps=  471 RMS= 0.99687E-03 Markov E=    -409.4227605     t=   574770.5
Qu     139129 E=     -405.2610198294 steps=  402 RMS= 0.75826E-03 Markov E=    -409.4227605     t=   574771.6
Qu     139130 E=     -386.1209820643 steps=  666 RMS= 0.98842E-03 Markov E=    -409.4227605     t=   574773.8
Qu     139131 E=     -405.2610218089 steps=  570 RMS= 0.97004E-03 Markov E=    -409.4227605     t=   574775.7
Qu     139132 E=     -390.1051877965 steps=  574 RMS= 0.81811E-03 Markov E=    -409.4227605     t=   574777.5
Qu     139133 E=     -405.2609898557 steps=  407 RMS= 0.88083E-03 Markov E=    -409.4227605     t=   574778.7
Qu     139134 E=     -400.7547473846 steps=  578 RMS= 0.84985E-03 Markov E=    -409.4227605     t=   574780.5
Qu     139135 E=     -405.2610041119 steps=  423 RMS= 0.87995E-03 Markov E=    -409.4227605     t=   574781.8
Qu     139136 E=     -409.4227503485 steps=  312 RMS= 0.89641E-03 Markov E=    -409.4227605     t=   574782.6
Qu     139137 E=     2093.0685464938 steps=  447 RMS= 0.88345E-03 Markov E=    -409.4227503     t=   574783.9
Qu     139138 E=     -385.1804583122 steps=  763 RMS= 0.79413E-03 Markov E=    -409.4227503     t=   574786.5
Qu     139139 E=     -405.2610140050 steps=  463 RMS= 0.96350E-03 Markov E=    -409.4227503     t=   574787.9
Qu     139140 E=     -396.8527085396 steps=  809 RMS= 0.72631E-03 Markov E=    -409.4227503     t=   574790.8
Qu     139141 E=     -389.9657226052 steps=  719 RMS= 0.94969E-03 Markov E=    -409.4227503     t=   574793.3
Qu     139142 E=     -401.1800465852 steps=  567 RMS= 0.91845E-03 Markov E=    -409.4227503     t=   574795.1
Qu     139143 E=     -405.2610139144 steps=  539 RMS= 0.89238E-03 Markov E=    -409.4227503     t=   574796.8
Qu     139144 E=     -409.2214769798 steps=  378 RMS= 0.98819E-03 Markov E=    -409.4227503     t=   574797.9
Qu     139145 E=     -384.9858660220 steps=  658 RMS= 0.96700E-03 Markov E=    -409.2214770     t=   574800.1
Qu     139146 E=     -406.6666971974 steps=  344 RMS= 0.82940E-03 Markov E=    -409.2214770     t=   574801.0
Qu     139147 E=     -405.3771077992 steps=  523 RMS= 0.88438E-03 Markov E=    -409.2214770     t=   574802.6
Qu     139148 E=     -405.2624438979 steps=  576 RMS= 0.97893E-03 Markov E=    -409.2214770     t=   574804.5
Qu     139149 E=     -409.2214736892 steps=  420 RMS= 0.89781E-03 Markov E=    -409.2214770     t=   574805.7
Qu     139150 E=     -409.2214732752 steps=  406 RMS= 0.96586E-03 Markov E=    -409.2214737     t=   574806.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     139151 E=   149965.7595815071 steps= 4050 RMS= 0.75399E-03 Markov E=    -409.2214733     t=   574824.4
Qu     139152 E=     -393.1425915696 steps=  874 RMS= 0.93906E-03 Markov E=    -409.2214733     t=   574827.5
Qu     139153 E=     -405.2610716031 steps=  633 RMS= 0.99413E-03 Markov E=    -409.2214733     t=   574829.6
Qu     139154 E=     -405.2611128017 steps=  584 RMS= 0.86194E-03 Markov E=    -409.2214733     t=   574831.5
Qu     139155 E=     -381.6469903676 steps=  596 RMS= 0.83651E-03 Markov E=    -405.2611128     t=   574833.4
Qu     139156 E=     -409.2214842838 steps=  508 RMS= 0.87962E-03 Markov E=    -405.2611128     t=   574834.9
Qu     139157 E=     -405.2610263136 steps=  437 RMS= 0.77156E-03 Markov E=    -409.2214843     t=   574836.2
Qu     139158 E=     -386.5923627216 steps=  495 RMS= 0.85590E-03 Markov E=    -409.2214843     t=   574837.7
Qu     139159 E=     -409.2214570904 steps=  442 RMS= 0.92417E-03 Markov E=    -409.2214843     t=   574839.0
Qu     139160 E=     -384.7497785235 steps=  499 RMS= 0.92656E-03 Markov E=    -409.2214571     t=   574840.5
Qu     139161 E=     3274.8119476312 steps=  608 RMS= 0.94569E-03 Markov E=    -409.2214571     t=   574842.4
Qu     139162 E=     -405.2675610784 steps=  699 RMS= 0.91815E-03 Markov E=    -409.2214571     t=   574844.8
Qu     139163 E=     -405.2610212444 steps=  485 RMS= 0.96595E-03 Markov E=    -409.2214571     t=   574846.3
Qu     139164 E=     -389.8817721359 steps=  611 RMS= 0.92960E-03 Markov E=    -409.2214571     t=   574848.3
Qu     139165 E=     2926.6767790254 steps=  759 RMS= 0.84994E-03 Markov E=    -409.2214571     t=   574850.9
Qu     139166 E=     -392.6427944239 steps=  613 RMS= 0.95599E-03 Markov E=    -409.2214571     t=   574852.9
Qu     139167 E=     -397.6318704185 steps=  477 RMS= 0.93453E-03 Markov E=    -409.2214571     t=   574854.3
Qu     139168 E=     2100.8863703230 steps=  497 RMS= 0.72235E-03 Markov E=    -409.2214571     t=   574855.8
Qu     139169 E=     2100.6045107732 steps=  540 RMS= 0.87180E-03 Markov E=    -409.2214571     t=   574857.5
Qu     139170 E=     -396.9931186259 steps=  651 RMS= 0.67731E-03 Markov E=    -409.2214571     t=   574859.7
WARNING - Quench  139171  did not converge
Qu     139171 E=   390553.7830493430 steps=10000 RMS= 0.51149E-01 Markov E=    -409.2214571     t=   574903.3
Qu     139172 E=     2102.6651226802 steps=  632 RMS= 0.91659E-03 Markov E=    -409.2214571     t=   574905.4
Qu     139173 E=     2984.8913620346 steps=  781 RMS= 0.96893E-03 Markov E=    -409.2214571     t=   574908.1
Qu     139174 E=     -376.2154565807 steps=  800 RMS= 0.89010E-03 Markov E=    -409.2214571     t=   574910.8
Qu     139175 E=     -405.2610129502 steps=  538 RMS= 0.91433E-03 Markov E=    -409.2214571     t=   574912.5
Qu     139176 E=     -401.3665363461 steps=  485 RMS= 0.94167E-03 Markov E=    -409.2214571     t=   574914.0
Qu     139177 E=     -389.6277929505 steps= 1170 RMS= 0.91298E-03 Markov E=    -409.2214571     t=   574918.4
Qu     139178 E=     3279.8265653790 steps=  645 RMS= 0.78732E-03 Markov E=    -409.2214571     t=   574920.5
Qu     139179 E=     -394.7648631899 steps=  473 RMS= 0.88021E-03 Markov E=    -409.2214571     t=   574922.0
Qu     139180 E=     -400.2842768338 steps=  479 RMS= 0.93860E-03 Markov E=    -409.2214571     t=   574923.4
Qu     139181 E=     -397.6477322630 steps=  581 RMS= 0.96171E-03 Markov E=    -409.2214571     t=   574925.3
Qu     139182 E=     -405.2609402622 steps=  521 RMS= 0.97912E-03 Markov E=    -409.2214571     t=   574926.9
Qu     139183 E=     -385.3875956619 steps=  576 RMS= 0.88086E-03 Markov E=    -409.2214571     t=   574928.7
Qu     139184 E=     -409.2214859969 steps=  433 RMS= 0.79926E-03 Markov E=    -409.2214571     t=   574930.0
Qu     139185 E=     -393.0109410852 steps=  785 RMS= 0.91459E-03 Markov E=    -409.2214860     t=   574932.7
Qu     139186 E=     -405.2610224469 steps=  457 RMS= 0.74833E-03 Markov E=    -409.2214860     t=   574934.1
Qu     139187 E=     -409.2214885802 steps=  383 RMS= 0.83407E-03 Markov E=    -409.2214860     t=   574935.1
Qu     139188 E=     2987.1980505137 steps=  781 RMS= 0.97985E-03 Markov E=    -409.2214886     t=   574937.8
Qu     139189 E=     -405.1726900068 steps=  788 RMS= 0.74635E-03 Markov E=    -409.2214886     t=   574940.5
Qu     139190 E=     -405.2610269571 steps=  614 RMS= 0.60061E-03 Markov E=    -409.2214886     t=   574942.6
Qu     139191 E=     -408.6014948605 steps=  433 RMS= 0.87322E-03 Markov E=    -409.2214886     t=   574943.8
Qu     139192 E=     -396.4485690552 steps=  756 RMS= 0.88808E-03 Markov E=    -408.6014949     t=   574946.4
WARNING - Quench  139193  did not converge
Qu     139193 E=   947652.4739563983 steps=10000 RMS= 0.71542E-01 Markov E=    -408.6014949     t=   574992.3
Qu     139194 E=     -400.7180230595 steps=  444 RMS= 0.93172E-03 Markov E=    -408.6014949     t=   574993.5
Qu     139195 E=     -394.4376848094 steps=  499 RMS= 0.70864E-03 Markov E=    -408.6014949     t=   574995.0
Qu     139196 E=     -404.0816023892 steps=  492 RMS= 0.92337E-03 Markov E=    -408.6014949     t=   574996.5
Qu     139197 E=     -396.4472718192 steps=  507 RMS= 0.83529E-03 Markov E=    -408.6014949     t=   574998.0
Qu     139198 E=     -399.4272820681 steps=  489 RMS= 0.76239E-03 Markov E=    -408.6014949     t=   574999.5
Qu     139199 E=     -408.6015078318 steps=  488 RMS= 0.94581E-03 Markov E=    -408.6014949     t=   575001.0
Qu     139200 E=     -400.0264085967 steps=  665 RMS= 0.78363E-03 Markov E=    -408.6015078     t=   575003.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     139201 E=     -397.9892502729 steps=  458 RMS= 0.92691E-03 Markov E=    -408.6015078     t=   575004.6
Qu     139202 E=     -404.0816088561 steps=  459 RMS= 0.69192E-03 Markov E=    -408.6015078     t=   575005.9
Qu     139203 E=     -387.2871061364 steps= 1060 RMS= 0.94734E-03 Markov E=    -408.6015078     t=   575009.8
Qu     139204 E=     -407.1033416643 steps=  396 RMS= 0.95670E-03 Markov E=    -408.6015078     t=   575010.9
WARNING - Quench  139205  did not converge
Qu     139205 E=   390543.4986845087 steps=10000 RMS= 0.62392E-01 Markov E=    -408.6015078     t=   575054.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139206  did not converge
Qu     139206 E=     -390.6224251869 steps=  994 RMS=  59.254     Markov E=    -408.6015078     t=   575058.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139207  did not converge
Qu     139207 E=     -404.8362609349 steps=  985 RMS= 0.37742E-01 Markov E=    -408.6015078     t=   575062.1
Qu     139208 E=     -396.7268367944 steps=  628 RMS= 0.96538E-03 Markov E=    -408.6015078     t=   575064.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139209  did not converge
Qu     139209 E=   557866.5951593635 steps= 4424 RMS= 0.27618E-02 Markov E=    -408.6015078     t=   575084.0
Qu     139210 E=     -404.7565763193 steps=  826 RMS= 0.85775E-03 Markov E=    -408.6015078     t=   575086.9
Qu     139211 E=     -396.4703112659 steps=  387 RMS= 0.98447E-03 Markov E=    -408.6015078     t=   575088.0
Qu     139212 E=     -404.7565829398 steps=  729 RMS= 0.69495E-03 Markov E=    -408.6015078     t=   575090.5
Qu     139213 E=     -391.7101060696 steps=  674 RMS= 0.86864E-03 Markov E=    -408.6015078     t=   575092.7
Qu     139214 E=     -408.6014898944 steps=  511 RMS= 0.95085E-03 Markov E=    -408.6015078     t=   575094.3
Qu     139215 E=     -392.3246421513 steps=  835 RMS= 0.94943E-03 Markov E=    -408.6014899     t=   575097.1
Qu     139216 E=     -399.1982030385 steps=  503 RMS= 0.94906E-03 Markov E=    -408.6014899     t=   575098.6
Qu     139217 E=     -389.0559457255 steps=  427 RMS= 0.83436E-03 Markov E=    -408.6014899     t=   575099.8
Qu     139218 E=     -404.7563710809 steps=  353 RMS= 0.76665E-03 Markov E=    -408.6014899     t=   575100.7
Qu     139219 E=     -404.7564163209 steps=  397 RMS= 0.99763E-03 Markov E=    -408.6014899     t=   575101.8
Qu     139220 E=     -392.4810805867 steps=  513 RMS= 0.98743E-03 Markov E=    -408.6014899     t=   575103.4
Qu     139221 E=     2924.2935424536 steps= 1396 RMS= 0.91894E-03 Markov E=    -408.6014899     t=   575109.8
Qu     139222 E=     -404.7564161059 steps=  423 RMS= 0.93136E-03 Markov E=    -408.6014899     t=   575111.2
Qu     139223 E=     -393.8421196916 steps=  664 RMS= 0.64541E-03 Markov E=    -408.6014899     t=   575113.7
Qu     139224 E=     -383.5962710346 steps=  552 RMS= 0.88023E-03 Markov E=    -408.6014899     t=   575115.7
Qu     139225 E=     -388.8338874829 steps=  670 RMS= 0.82455E-03 Markov E=    -408.6014899     t=   575118.4
Qu     139226 E=     -404.0815364134 steps=  736 RMS= 0.95871E-03 Markov E=    -408.6014899     t=   575121.5
Qu     139227 E=     -398.6458469002 steps=  830 RMS= 0.96552E-03 Markov E=    -408.6014899     t=   575125.0
Qu     139228 E=     -408.4319690316 steps=  471 RMS= 0.87563E-03 Markov E=    -408.6014899     t=   575126.6
Qu     139229 E=     -408.4319755463 steps=  394 RMS= 0.87910E-03 Markov E=    -408.4319690     t=   575127.8
Qu     139230 E=     -383.2991866191 steps=  839 RMS= 0.76885E-03 Markov E=    -408.4319755     t=   575131.3
Qu     139231 E=     -409.0862106145 steps=  838 RMS= 0.75595E-03 Markov E=    -408.4319755     t=   575135.0
Qu     139232 E=     -404.5780059495 steps=  513 RMS= 0.94808E-03 Markov E=    -409.0862106     t=   575136.8
Qu     139233 E=     -403.7833111650 steps=  440 RMS= 0.98814E-03 Markov E=    -409.0862106     t=   575138.2
Qu     139234 E=     -389.2712033246 steps=  669 RMS= 0.91165E-03 Markov E=    -409.0862106     t=   575140.9
Qu     139235 E=     -393.2035148893 steps=  553 RMS= 0.92626E-03 Markov E=    -409.0862106     t=   575143.0
Qu     139236 E=     -393.2048583563 steps=  494 RMS= 0.97815E-03 Markov E=    -409.0862106     t=   575144.7
Qu     139237 E=     -409.0861934165 steps=  514 RMS= 0.97968E-03 Markov E=    -409.0862106     t=   575146.5
Qu     139238 E=     -388.2325375835 steps=  639 RMS= 0.98225E-03 Markov E=    -409.0861934     t=   575148.8
Qu     139239 E=     -400.4722099178 steps=  523 RMS= 0.86903E-03 Markov E=    -409.0861934     t=   575150.7
Qu     139240 E=     -409.0862135868 steps=  461 RMS= 0.88566E-03 Markov E=    -409.0861934     t=   575152.2
Qu     139241 E=     -392.6861234559 steps=  556 RMS= 0.86003E-03 Markov E=    -409.0862136     t=   575154.3
Qu     139242 E=     -406.7136615231 steps=  473 RMS= 0.96628E-03 Markov E=    -409.0862136     t=   575155.9
Qu     139243 E=     -397.9322516411 steps=  552 RMS= 0.97805E-03 Markov E=    -406.7136615     t=   575157.9
Qu     139244 E=     -395.0686571205 steps=  551 RMS= 0.77763E-03 Markov E=    -406.7136615     t=   575159.9
Qu     139245 E=     -385.0102373122 steps=  790 RMS= 0.82660E-03 Markov E=    -406.7136615     t=   575163.2
Qu     139246 E=     -393.2300710693 steps=  686 RMS= 0.87774E-03 Markov E=    -406.7136615     t=   575165.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139247  did not converge
Qu     139247 E=   390544.5361504949 steps= 7283 RMS= 0.31816E-02 Markov E=    -406.7136615     t=   575203.5
Qu     139248 E=     -398.4148867969 steps=  576 RMS= 0.80002E-03 Markov E=    -406.7136615     t=   575205.3
Qu     139249 E=     -393.4955046978 steps=  823 RMS= 0.99503E-03 Markov E=    -406.7136615     t=   575208.2
Qu     139250 E=   149978.3294963047 steps= 4592 RMS= 0.97982E-03 Markov E=    -406.7136615     t=   575227.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     139251 E=     -381.9990466468 steps=  749 RMS= 0.96890E-03 Markov E=    -406.7136615     t=   575230.5
Qu     139252 E=     -399.5588905579 steps=  581 RMS= 0.93122E-03 Markov E=    -406.7136615     t=   575232.3
Qu     139253 E=     -406.7136654653 steps=  346 RMS= 0.83728E-03 Markov E=    -406.7136615     t=   575233.2
Qu     139254 E=     -393.2301850936 steps=  868 RMS= 0.83998E-03 Markov E=    -406.7136655     t=   575236.3
Qu     139255 E=     -393.8018463316 steps=  407 RMS= 0.60652E-03 Markov E=    -406.7136655     t=   575237.4
Qu     139256 E=     -401.5810544861 steps=  435 RMS= 0.84737E-03 Markov E=    -406.7136655     t=   575238.7
Qu     139257 E=     -393.2874382346 steps=  788 RMS= 0.99655E-03 Markov E=    -406.7136655     t=   575242.0
Qu     139258 E=     -374.8855373691 steps=  677 RMS= 0.74352E-03 Markov E=    -406.7136655     t=   575244.6
Qu     139259 E=     -397.4085084063 steps=  524 RMS= 0.98072E-03 Markov E=    -406.7136655     t=   575246.5
Qu     139260 E=     -409.0862247510 steps=  807 RMS= 0.73447E-03 Markov E=    -406.7136655     t=   575250.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139261  did not converge
Qu     139261 E=     -405.2323356613 steps=  981 RMS= 0.36811E-02 Markov E=    -409.0862248     t=   575254.5
Qu     139262 E=     -409.6408516153 steps=  571 RMS= 0.91069E-03 Markov E=    -405.2323357     t=   575256.7
Qu     139263 E=     -408.1023018852 steps=  411 RMS= 0.98431E-03 Markov E=    -409.6408516     t=   575258.0
Qu     139264 E=     -403.3060785363 steps=  685 RMS= 0.85922E-03 Markov E=    -408.1023019     t=   575260.8
Qu     139265 E=     -398.8946842564 steps=  739 RMS= 0.93766E-03 Markov E=    -408.1023019     t=   575264.0
Qu     139266 E=     -405.7789009196 steps=  381 RMS= 0.91576E-03 Markov E=    -408.1023019     t=   575265.2
Qu     139267 E=     -409.9485867326 steps=  689 RMS= 0.74022E-03 Markov E=    -408.1023019     t=   575268.0
Qu     139268 E=     -397.4295563776 steps=  592 RMS= 0.84259E-03 Markov E=    -409.9485867     t=   575270.3
Qu     139269 E=     -405.3785509959 steps=  758 RMS= 0.81256E-03 Markov E=    -409.9485867     t=   575273.4
Qu     139270 E=     -405.3691058648 steps=  468 RMS= 0.98042E-03 Markov E=    -409.9485867     t=   575275.0
Qu     139271 E=     -397.6221451100 steps=  380 RMS= 0.83051E-03 Markov E=    -409.9485867     t=   575276.2
Qu     139272 E=     -397.6221471325 steps=  421 RMS= 0.74105E-03 Markov E=    -409.9485867     t=   575277.5
Qu     139273 E=     -384.2648165895 steps=  762 RMS= 0.94042E-03 Markov E=    -409.9485867     t=   575280.6
Qu     139274 E=     -409.9486068317 steps=  361 RMS= 0.74548E-03 Markov E=    -409.9485867     t=   575281.7
Qu     139275 E=     -392.5628144825 steps=  562 RMS= 0.89766E-03 Markov E=    -409.9486068     t=   575283.6
Qu     139276 E=     -397.4295246561 steps=  502 RMS= 0.84796E-03 Markov E=    -409.9486068     t=   575285.1
Qu     139277 E=     -397.4693370668 steps=  332 RMS= 0.91607E-03 Markov E=    -409.9486068     t=   575286.0
Qu     139278 E=     -409.9485307224 steps=  344 RMS= 0.90606E-03 Markov E=    -409.9486068     t=   575286.9
Qu     139279 E=   147677.9443601369 steps= 5095 RMS= 0.82450E-03 Markov E=    -409.9485307     t=   575308.7
Qu     139280 E=     -405.3652964474 steps=  659 RMS= 0.89017E-03 Markov E=    -409.9485307     t=   575310.9
Qu     139281 E=     -405.3785685422 steps=  651 RMS= 0.84730E-03 Markov E=    -409.9485307     t=   575313.1
Qu     139282 E=     -384.1924254456 steps=  864 RMS= 0.95970E-03 Markov E=    -409.9485307     t=   575316.1
Qu     139283 E=     -399.8851019511 steps=  726 RMS= 0.89816E-03 Markov E=    -409.9485307     t=   575318.6
Qu     139284 E=     -384.2732059373 steps=  720 RMS= 0.87208E-03 Markov E=    -409.9485307     t=   575321.0
Qu     139285 E=     -397.6221527359 steps=  610 RMS= 0.92000E-03 Markov E=    -409.9485307     t=   575323.0
Qu     139286 E=     -390.4367624363 steps=  549 RMS= 0.98525E-03 Markov E=    -409.9485307     t=   575324.7
Qu     139287 E=     -409.9486043546 steps=  411 RMS= 0.96087E-03 Markov E=    -409.9485307     t=   575325.9
Qu     139288 E=     -388.6500503499 steps=  594 RMS= 0.81294E-03 Markov E=    -409.9486044     t=   575327.8
Qu     139289 E=     -397.6220891891 steps=  398 RMS= 0.90571E-03 Markov E=    -409.9486044     t=   575328.9
Qu     139290 E=     -396.7631192571 steps=  446 RMS= 0.85489E-03 Markov E=    -409.9486044     t=   575330.4
Qu     139291 E=     -410.1405553495 steps=  783 RMS= 0.85152E-03 Markov E=    -409.9486044     t=   575333.6
Qu     139292 E=     -388.7128329352 steps=  438 RMS= 0.73315E-03 Markov E=    -410.1405553     t=   575335.0
Qu     139293 E=     -405.3691048803 steps=  521 RMS= 0.91875E-03 Markov E=    -410.1405553     t=   575336.9
Qu     139294 E=     -390.8509810424 steps=  516 RMS= 0.92289E-03 Markov E=    -410.1405553     t=   575338.7
Qu     139295 E=     -407.7697795523 steps=  348 RMS= 0.93318E-03 Markov E=    -410.1405553     t=   575339.7
Qu     139296 E=     -378.6445962825 steps= 1347 RMS= 0.85586E-03 Markov E=    -407.7697796     t=   575346.6
Qu     139297 E=     -382.2094513213 steps=  800 RMS= 0.86027E-03 Markov E=    -407.7697796     t=   575350.0
Qu     139298 E=     -403.7270494485 steps=  449 RMS= 0.93699E-03 Markov E=    -407.7697796     t=   575351.4
Qu     139299 E=     -399.8273858767 steps=  544 RMS= 0.88836E-03 Markov E=    -407.7697796     t=   575353.4
Qu     139300 E=     -403.7270439550 steps=  432 RMS= 0.94679E-03 Markov E=    -407.7697796     t=   575354.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     139301 E=     -399.8384036842 steps=  568 RMS= 0.83828E-03 Markov E=    -407.7697796     t=   575357.0
Qu     139302 E=     -407.7697953683 steps=  309 RMS= 0.99892E-03 Markov E=    -407.7697796     t=   575357.8
Qu     139303 E=     -399.8274296044 steps=  610 RMS= 0.92480E-03 Markov E=    -407.7697954     t=   575360.2
Qu     139304 E=     -397.1881575832 steps=  528 RMS= 0.64572E-03 Markov E=    -407.7697954     t=   575362.1
Qu     139305 E=     -407.7698105713 steps=  299 RMS= 0.94101E-03 Markov E=    -407.7697954     t=   575362.9
Qu     139306 E=     -407.7698163957 steps=  386 RMS= 0.90738E-03 Markov E=    -407.7698106     t=   575364.0
Qu     139307 E=     -399.8270630189 steps=  566 RMS= 0.93374E-03 Markov E=    -407.7698164     t=   575366.1
Qu     139308 E=     -403.0646397442 steps=  779 RMS= 0.65556E-03 Markov E=    -407.7698164     t=   575369.4
Qu     139309 E=     -393.8549068093 steps=  596 RMS= 0.90411E-03 Markov E=    -407.7698164     t=   575371.7
Qu     139310 E=     -399.4554897882 steps=  386 RMS= 0.84241E-03 Markov E=    -407.7698164     t=   575372.8
Qu     139311 E=     -407.8324588192 steps=  422 RMS= 0.99567E-03 Markov E=    -407.7698164     t=   575374.1
Qu     139312 E=     -407.8324741518 steps=  412 RMS= 0.71944E-03 Markov E=    -407.8324588     t=   575375.4
Qu     139313 E=     -403.0251690532 steps=  506 RMS= 0.87290E-03 Markov E=    -407.8324742     t=   575377.2
Qu     139314 E=     -407.8324536886 steps=  287 RMS= 0.82562E-03 Markov E=    -407.8324742     t=   575378.0
Qu     139315 E=     -407.8324399143 steps=  403 RMS= 0.93569E-03 Markov E=    -407.8324537     t=   575379.2
Qu     139316 E=     -403.6719837009 steps=  651 RMS= 0.66369E-03 Markov E=    -407.8324399     t=   575381.8
Qu     139317 E=     -399.7434093941 steps=  664 RMS= 0.91487E-03 Markov E=    -407.8324399     t=   575384.5
Qu     139318 E=     -399.7434079895 steps=  594 RMS= 0.97909E-03 Markov E=    -407.8324399     t=   575386.7
Qu     139319 E=     -386.2605514172 steps=  771 RMS= 0.97107E-03 Markov E=    -407.8324399     t=   575389.9
Qu     139320 E=     -399.5539525122 steps=  413 RMS= 0.98334E-03 Markov E=    -407.8324399     t=   575391.2
Qu     139321 E=     -399.6115363822 steps=  514 RMS= 0.89912E-03 Markov E=    -407.8324399     t=   575393.0
Qu     139322 E=     -398.1246095757 steps=  921 RMS= 0.68455E-03 Markov E=    -407.8324399     t=   575396.9
Qu     139323 E=     3282.0098945737 steps=  865 RMS= 0.97161E-03 Markov E=    -407.8324399     t=   575400.6
Qu     139324 E=     -403.6719711521 steps=  488 RMS= 0.78419E-03 Markov E=    -407.8324399     t=   575402.3
Qu     139325 E=     -407.8324702043 steps=  398 RMS= 0.78591E-03 Markov E=    -407.8324399     t=   575403.5
Qu     139326 E=     -407.8324678840 steps=  374 RMS= 0.95623E-03 Markov E=    -407.8324702     t=   575404.6
Qu     139327 E=     -396.1113551570 steps=  778 RMS= 0.95261E-03 Markov E=    -407.8324679     t=   575407.9
Qu     139328 E=     -407.8324561901 steps=  406 RMS= 0.90268E-03 Markov E=    -407.8324679     t=   575409.2
Qu     139329 E=     -393.7029778756 steps=  846 RMS= 0.88373E-03 Markov E=    -407.8324562     t=   575412.9
Qu     139330 E=     -407.8324605955 steps=  417 RMS= 0.83281E-03 Markov E=    -407.8324562     t=   575414.2
Qu     139331 E=     -407.8324659561 steps=  396 RMS= 0.96703E-03 Markov E=    -407.8324606     t=   575415.4
Qu     139332 E=     -395.7169106453 steps=  474 RMS= 0.93844E-03 Markov E=    -407.8324660     t=   575417.0
Qu     139333 E=     -399.7434392756 steps=  541 RMS= 0.77831E-03 Markov E=    -407.8324660     t=   575418.7
Qu     139334 E=     -403.6719512807 steps=  408 RMS= 0.96002E-03 Markov E=    -407.8324660     t=   575420.0
Qu     139335 E=     -391.8591059090 steps=  688 RMS= 0.72603E-03 Markov E=    -407.8324660     t=   575422.8
Qu     139336 E=     -399.5539649906 steps=  407 RMS= 0.88971E-03 Markov E=    -407.8324660     t=   575424.1
Qu     139337 E=     -403.0251897048 steps=  496 RMS= 0.92442E-03 Markov E=    -407.8324660     t=   575425.8
Qu     139338 E=     -407.8324639656 steps=  377 RMS= 0.88166E-03 Markov E=    -407.8324660     t=   575426.9
Qu     139339 E=     -398.1342890158 steps=  727 RMS= 0.96340E-03 Markov E=    -407.8324640     t=   575429.9
Qu     139340 E=     -392.4235796091 steps=  472 RMS= 0.94070E-03 Markov E=    -407.8324640     t=   575431.5
Qu     139341 E=     -399.7433579258 steps=  725 RMS= 0.97176E-03 Markov E=    -407.8324640     t=   575434.5
Qu     139342 E=     -399.7634936006 steps=  678 RMS= 0.91435E-03 Markov E=    -407.8324640     t=   575437.1
Qu     139343 E=     -400.3738859563 steps=  381 RMS= 0.83578E-03 Markov E=    -407.8324640     t=   575438.3
Qu     139344 E=     -384.9871431021 steps=  738 RMS= 0.84912E-03 Markov E=    -407.8324640     t=   575441.3
Qu     139345 E=     -395.7169566768 steps=  460 RMS= 0.62948E-03 Markov E=    -407.8324640     t=   575442.8
Qu     139346 E=     -399.7432731579 steps=  462 RMS= 0.97412E-03 Markov E=    -407.8324640     t=   575444.3
Qu     139347 E=     -392.4234980761 steps=  664 RMS= 0.90350E-03 Markov E=    -407.8324640     t=   575447.0
Qu     139348 E=     -407.8324680604 steps=  396 RMS= 0.78974E-03 Markov E=    -407.8324640     t=   575448.2
Qu     139349 E=     -405.5709268510 steps=  597 RMS= 0.97328E-03 Markov E=    -407.8324681     t=   575450.5
Qu     139350 E=     -407.8324407579 steps=  476 RMS= 0.86642E-03 Markov E=    -407.8324681     t=   575452.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     139351 E=     -398.9887584242 steps=  755 RMS= 0.95191E-03 Markov E=    -407.8324408     t=   575455.3
Qu     139352 E=     -399.7435106972 steps=  654 RMS= 0.86552E-03 Markov E=    -407.8324408     t=   575457.9
Qu     139353 E=     -402.9870343506 steps=  452 RMS= 0.88301E-03 Markov E=    -407.8324408     t=   575459.4
Qu     139354 E=     -407.8324688606 steps=  329 RMS= 0.97622E-03 Markov E=    -407.8324408     t=   575460.3
Qu     139355 E=     -407.8324641906 steps=  345 RMS= 0.94548E-03 Markov E=    -407.8324689     t=   575461.3
Qu     139356 E=     -407.8324375586 steps=  373 RMS= 0.88105E-03 Markov E=    -407.8324642     t=   575462.4
Qu     139357 E=     -407.8324681524 steps=  580 RMS= 0.94297E-03 Markov E=    -407.8324376     t=   575464.3
Qu     139358 E=     -397.0989785795 steps=  641 RMS= 0.93776E-03 Markov E=    -407.8324682     t=   575466.4
Qu     139359 E=     -386.9564797597 steps=  651 RMS= 0.75219E-03 Markov E=    -407.8324682     t=   575468.5
Qu     139360 E=     -407.8324679706 steps=  510 RMS= 0.83720E-03 Markov E=    -407.8324682     t=   575470.0
Qu     139361 E=     -407.8324813271 steps=  558 RMS= 0.87966E-03 Markov E=    -407.8324680     t=   575471.8
Qu     139362 E=     -407.8324452909 steps=  290 RMS= 0.94558E-03 Markov E=    -407.8324813     t=   575472.5
Qu     139363 E=     -383.3428562305 steps=  631 RMS= 0.91786E-03 Markov E=    -407.8324453     t=   575474.6
Qu     139364 E=     -407.8324468207 steps=  302 RMS= 0.96700E-03 Markov E=    -407.8324453     t=   575475.4
Qu     139365 E=     -401.6617504364 steps=  459 RMS= 0.87358E-03 Markov E=    -407.8324468     t=   575476.7
Qu     139366 E=     -399.7434157849 steps=  547 RMS= 0.96130E-03 Markov E=    -407.8324468     t=   575478.4
Qu     139367 E=     -405.5709217424 steps=  523 RMS= 0.93701E-03 Markov E=    -407.8324468     t=   575480.0
Qu     139368 E=     -403.6719425272 steps=  422 RMS= 0.80876E-03 Markov E=    -407.8324468     t=   575481.2
Qu     139369 E=     -399.7790851551 steps=  499 RMS= 0.86808E-03 Markov E=    -407.8324468     t=   575482.7
Qu     139370 E=     -407.8324570523 steps=  361 RMS= 0.92626E-03 Markov E=    -407.8324468     t=   575483.7
Qu     139371 E=     -401.0254400591 steps=  470 RMS= 0.76047E-03 Markov E=    -407.8324571     t=   575485.0
Qu     139372 E=     -403.6719608676 steps=  466 RMS= 0.97468E-03 Markov E=    -407.8324571     t=   575486.4
Qu     139373 E=     -407.8324584737 steps=  366 RMS= 0.81381E-03 Markov E=    -407.8324571     t=   575487.4
Qu     139374 E=     -402.6548986984 steps=  422 RMS= 0.89985E-03 Markov E=    -407.8324585     t=   575488.6
Qu     139375 E=     -407.8324575095 steps=  370 RMS= 0.91925E-03 Markov E=    -407.8324585     t=   575489.6
Qu     139376 E=     -396.2099903144 steps=  354 RMS= 0.91469E-03 Markov E=    -407.8324575     t=   575490.5
Qu     139377 E=     -407.8324462899 steps=  363 RMS= 0.98996E-03 Markov E=    -407.8324575     t=   575491.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139378  did not converge
Qu     139378 E=   390544.6639858122 steps= 9305 RMS= 0.23843E-02 Markov E=    -407.8324463     t=   575532.8
Qu     139379 E=     -407.8324506626 steps=  345 RMS= 0.99065E-03 Markov E=    -407.8324463     t=   575533.7
Qu     139380 E=     -407.8324379632 steps=  382 RMS= 0.90896E-03 Markov E=    -407.8324507     t=   575534.7
Qu     139381 E=     -407.8324560302 steps=  369 RMS= 0.80535E-03 Markov E=    -407.8324380     t=   575535.7
Qu     139382 E=     -388.3858639685 steps=  843 RMS= 0.64844E-03 Markov E=    -407.8324560     t=   575538.7
Qu     139383 E=     -407.8324559404 steps=  362 RMS= 0.96640E-03 Markov E=    -407.8324560     t=   575539.6
Qu     139384 E=     -397.0979911846 steps=  514 RMS= 0.91561E-03 Markov E=    -407.8324559     t=   575541.2
Qu     139385 E=     -392.1027621676 steps=  787 RMS= 0.97857E-03 Markov E=    -407.8324559     t=   575544.0
Qu     139386 E=     -407.8324697338 steps=  369 RMS= 0.98439E-03 Markov E=    -407.8324559     t=   575545.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139387  did not converge
Qu     139387 E=  1687978.7206929250 steps= 6295 RMS= 0.54314E-01 Markov E=    -407.8324697     t=   575573.1
Qu     139388 E=     -407.8324680894 steps=  443 RMS= 0.74124E-03 Markov E=    -407.8324697     t=   575574.4
Qu     139389 E=     -403.6719633268 steps=  410 RMS= 0.71304E-03 Markov E=    -407.8324681     t=   575575.6
WARNING - Quench  139390  did not converge
Qu     139390 E=   940719.5658232894 steps=10000 RMS= 0.26827     Markov E=    -403.6719633     t=   575620.4
Qu     139391 E=     -403.0251890052 steps=  480 RMS= 0.91246E-03 Markov E=    -403.6719633     t=   575621.8
Qu     139392 E=     -399.7434046398 steps=  684 RMS= 0.63226E-03 Markov E=    -403.0251890     t=   575624.1
Qu     139393 E=     -399.7434421786 steps=  641 RMS= 0.93418E-03 Markov E=    -403.0251890     t=   575626.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139394  did not converge
Qu     139394 E=   374108.7264384237 steps= 7491 RMS= 0.39240E-02 Markov E=    -403.0251890     t=   575659.7
Qu     139395 E=     -403.0251742253 steps=  459 RMS= 0.86341E-03 Markov E=    -403.0251890     t=   575661.0
Qu     139396 E=     -388.7873799535 steps=  821 RMS= 0.94738E-03 Markov E=    -403.0251742     t=   575663.9
Qu     139397 E=     -403.8529303214 steps=  437 RMS= 0.91476E-03 Markov E=    -403.0251742     t=   575665.1
Qu     139398 E=     -398.1407262356 steps=  719 RMS= 0.84364E-03 Markov E=    -403.8529303     t=   575667.6
Qu     139399 E=     -404.3015631517 steps=  433 RMS= 0.86009E-03 Markov E=    -403.8529303     t=   575668.8
Qu     139400 E=     -386.8623117647 steps=  731 RMS= 0.78508E-03 Markov E=    -404.3015632     t=   575671.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     139401 E=     -397.3193945601 steps=  459 RMS= 0.87093E-03 Markov E=    -404.3015632     t=   575672.7
Qu     139402 E=     -404.3015261730 steps=  363 RMS= 0.87215E-03 Markov E=    -404.3015632     t=   575673.6
Qu     139403 E=     -405.7244187359 steps=  637 RMS= 0.97105E-03 Markov E=    -404.3015262     t=   575675.7
Qu     139404 E=     -398.1407353625 steps=  623 RMS= 0.90542E-03 Markov E=    -405.7244187     t=   575677.8
Qu     139405 E=     -394.2713174459 steps=  493 RMS= 0.92887E-03 Markov E=    -405.7244187     t=   575679.2
Qu     139406 E=     -405.7244311891 steps=  640 RMS= 0.83000E-03 Markov E=    -405.7244187     t=   575681.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139407  did not converge
Qu     139407 E=   428878.1985013296 steps= 5698 RMS= 0.56006E-02 Markov E=    -405.7244312     t=   575706.9
Qu     139408 E=     -404.2359365418 steps=  787 RMS= 0.96697E-03 Markov E=    -405.7244312     t=   575709.5
Qu     139409 E=     -405.7244164723 steps=  461 RMS= 0.97822E-03 Markov E=    -405.7244312     t=   575710.9
Qu     139410 E=     -403.1380745032 steps=  531 RMS= 0.89207E-03 Markov E=    -405.7244165     t=   575712.5
Qu     139411 E=     -401.5808916825 steps=  408 RMS= 0.92599E-03 Markov E=    -405.7244165     t=   575713.7
Qu     139412 E=     -405.7244249260 steps=  637 RMS= 0.78150E-03 Markov E=    -405.7244165     t=   575716.1
Qu     139413 E=     -405.7244216828 steps=  564 RMS= 0.82750E-03 Markov E=    -405.7244249     t=   575717.9
Qu     139414 E=     -409.8724649689 steps=  378 RMS= 0.90897E-03 Markov E=    -405.7244217     t=   575718.9
Qu     139415 E=     -409.9938084929 steps=  404 RMS= 0.86305E-03 Markov E=    -409.8724650     t=   575720.0
Qu     139416 E=     -397.7433562675 steps=  652 RMS= 0.68129E-03 Markov E=    -409.9938085     t=   575722.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139417  did not converge
Qu     139417 E=   557881.2990875100 steps= 5861 RMS= 0.95704E-02 Markov E=    -409.9938085     t=   575748.5
Qu     139418 E=     -385.6327846335 steps=  545 RMS= 0.76977E-03 Markov E=    -409.9938085     t=   575750.2
Qu     139419 E=     -409.6793024389 steps=  405 RMS= 0.83243E-03 Markov E=    -409.9938085     t=   575751.3
Qu     139420 E=     -409.8724852196 steps=  355 RMS= 0.88933E-03 Markov E=    -409.6793024     t=   575752.2
Qu     139421 E=     -403.4186260716 steps=  476 RMS= 0.86136E-03 Markov E=    -409.8724852     t=   575753.7
Qu     139422 E=     -402.2581068959 steps=  736 RMS= 0.93305E-03 Markov E=    -409.8724852     t=   575756.2
Qu     139423 E=     -404.7236567634 steps=  496 RMS= 0.93196E-03 Markov E=    -409.8724852     t=   575757.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139424  did not converge
Qu     139424 E=   557878.5684247116 steps= 6534 RMS= 0.35334E-02 Markov E=    -409.8724852     t=   575787.0
Qu     139425 E=     -400.8849178131 steps=  580 RMS= 0.73943E-03 Markov E=    -409.8724852     t=   575789.2
Qu     139426 E=     -397.3185003084 steps=  827 RMS= 0.96867E-03 Markov E=    -409.8724852     t=   575792.7
Qu     139427 E=     -407.0580548688 steps=  524 RMS= 0.98421E-03 Markov E=    -409.8724852     t=   575794.6
Qu     139428 E=     -407.0580461199 steps=  320 RMS= 0.73497E-03 Markov E=    -407.0580549     t=   575795.5
Qu     139429 E=     -407.8324523365 steps=  443 RMS= 0.88830E-03 Markov E=    -407.0580461     t=   575797.0
Qu     139430 E=     -395.7169652107 steps=  511 RMS= 0.99883E-03 Markov E=    -407.8324523     t=   575798.7
Qu     139431 E=     -395.1696567901 steps=  398 RMS= 0.80697E-03 Markov E=    -407.8324523     t=   575800.0
Qu     139432 E=     -401.2837442092 steps=  825 RMS= 0.97257E-03 Markov E=    -407.8324523     t=   575803.4
Qu     139433 E=     -389.7705343485 steps=  494 RMS= 0.97625E-03 Markov E=    -407.8324523     t=   575805.1
Qu     139434 E=     -399.5539762364 steps=  413 RMS= 0.93011E-03 Markov E=    -407.8324523     t=   575806.3
Qu     139435 E=     -407.8324770111 steps=  527 RMS= 0.85897E-03 Markov E=    -407.8324523     t=   575808.2
Qu     139436 E=     -402.6294226521 steps=  472 RMS= 0.94619E-03 Markov E=    -407.8324770     t=   575809.8
Qu     139437 E=     -399.7434171803 steps=  579 RMS= 0.95830E-03 Markov E=    -407.8324770     t=   575812.0
Qu     139438 E=     -399.7434104874 steps=  495 RMS= 0.96466E-03 Markov E=    -407.8324770     t=   575813.7
Qu     139439 E=     -407.8324640875 steps=  451 RMS= 0.99662E-03 Markov E=    -407.8324770     t=   575815.1
Qu     139440 E=     -399.3498746669 steps=  641 RMS= 0.97490E-03 Markov E=    -407.8324641     t=   575817.6
Qu     139441 E=     -386.2842724275 steps=  838 RMS= 0.61458E-03 Markov E=    -407.8324641     t=   575821.2
Qu     139442 E=     -399.7442185206 steps=  640 RMS= 0.91530E-03 Markov E=    -407.8324641     t=   575823.6
Qu     139443 E=     -389.9126486546 steps=  735 RMS= 0.83022E-03 Markov E=    -407.8324641     t=   575826.6
Qu     139444 E=     -399.7434466627 steps=  572 RMS= 0.64550E-03 Markov E=    -407.8324641     t=   575828.8
Qu     139445 E=     -393.4375362450 steps=  561 RMS= 0.98716E-03 Markov E=    -407.8324641     t=   575830.9
Qu     139446 E=     -403.6719633994 steps=  488 RMS= 0.86314E-03 Markov E=    -407.8324641     t=   575832.6
Qu     139447 E=     -407.8324310829 steps=  351 RMS= 0.87450E-03 Markov E=    -407.8324641     t=   575833.6
Qu     139448 E=     -407.9135311634 steps=  917 RMS= 0.85406E-03 Markov E=    -407.8324311     t=   575837.7
Qu     139449 E=     -399.6115232035 steps=  400 RMS= 0.81593E-03 Markov E=    -407.9135312     t=   575838.9
Qu     139450 E=     -399.5539618584 steps=  421 RMS= 0.99040E-03 Markov E=    -407.9135312     t=   575840.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     139451 E=     -407.8324712634 steps=  348 RMS= 0.68270E-03 Markov E=    -407.9135312     t=   575841.3
Qu     139452 E=     -407.8324629215 steps=  470 RMS= 0.85051E-03 Markov E=    -407.8324713     t=   575842.9
Qu     139453 E=     -403.6719741255 steps=  485 RMS= 0.91347E-03 Markov E=    -407.8324629     t=   575844.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139454  did not converge
Qu     139454 E=   388551.4351061514 steps= 6895 RMS= 0.71650E-02 Markov E=    -407.8324629     t=   575879.8
Qu     139455 E=     -399.5945428444 steps=  466 RMS= 0.85512E-03 Markov E=    -407.8324629     t=   575881.2
Qu     139456 E=     -407.8324752034 steps=  376 RMS= 0.85918E-03 Markov E=    -407.8324629     t=   575882.2
Qu     139457 E=     -386.4908623417 steps=  462 RMS= 0.99872E-03 Markov E=    -407.8324752     t=   575883.6
Qu     139458 E=     -403.6719514213 steps=  424 RMS= 0.67556E-03 Markov E=    -407.8324752     t=   575884.8
Qu     139459 E=     -407.8324647396 steps=  409 RMS= 0.92421E-03 Markov E=    -407.8324752     t=   575885.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139460  did not converge
Qu     139460 E=  1029132.3930342280 steps= 8792 RMS= 0.74950E-02 Markov E=    -407.8324647     t=   575925.5
Qu     139461 E=     -399.7433767452 steps=  554 RMS= 0.97994E-03 Markov E=    -407.8324647     t=   575927.5
Qu     139462 E=     -407.8324611959 steps=  498 RMS= 0.82912E-03 Markov E=    -407.8324647     t=   575929.2
Qu     139463 E=     -407.8324543233 steps=  731 RMS= 0.87049E-03 Markov E=    -407.8324612     t=   575932.3
Qu     139464 E=     -399.7434071344 steps=  501 RMS= 0.84350E-03 Markov E=    -407.8324543     t=   575934.0
Qu     139465 E=     -403.3231532882 steps=  659 RMS= 0.80834E-03 Markov E=    -407.8324543     t=   575936.6
Qu     139466 E=     -388.8788151309 steps=  804 RMS= 0.90629E-03 Markov E=    -407.8324543     t=   575940.0
Qu     139467 E=     -407.8324480400 steps=  462 RMS= 0.88189E-03 Markov E=    -407.8324543     t=   575941.6
Qu     139468 E=     -399.7433917760 steps=  578 RMS= 0.99510E-03 Markov E=    -407.8324480     t=   575943.8
Qu     139469 E=     -407.8324545280 steps=  427 RMS= 0.92581E-03 Markov E=    -407.8324480     t=   575945.1
Qu     139470 E=     -390.1900120688 steps=  764 RMS= 0.55574E-03 Markov E=    -407.8324545     t=   575948.3
Qu     139471 E=     -388.8778705178 steps=  519 RMS= 0.63592E-03 Markov E=    -407.8324545     t=   575950.2
Qu     139472 E=     -389.3788168976 steps=  849 RMS= 0.84543E-03 Markov E=    -407.8324545     t=   575953.9
Qu     139473 E=     -407.8324717332 steps=  427 RMS= 0.95834E-03 Markov E=    -407.8324545     t=   575955.2
Qu     139474 E=     -398.1438037671 steps=  587 RMS= 0.71019E-03 Markov E=    -407.8324717     t=   575957.5
Qu     139475 E=     -399.7434515031 steps=  461 RMS= 0.99607E-03 Markov E=    -407.8324717     t=   575958.9
Qu     139476 E=     3312.3550843871 steps=  785 RMS= 0.88117E-03 Markov E=    -407.8324717     t=   575962.2
Qu     139477 E=     -399.7433960167 steps=  481 RMS= 0.83583E-03 Markov E=    -407.8324717     t=   575963.8
Qu     139478 E=     -399.7492971352 steps=  499 RMS= 0.76847E-03 Markov E=    -407.8324717     t=   575965.5
Qu     139479 E=     -399.6115422796 steps=  533 RMS= 0.93539E-03 Markov E=    -407.8324717     t=   575967.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139480  did not converge
Qu     139480 E=   557870.8248857502 steps= 4952 RMS= 0.25017E-02 Markov E=    -407.8324717     t=   575994.6
Qu     139481 E=     -407.8324000748 steps=  337 RMS= 0.90778E-03 Markov E=    -407.8324717     t=   575995.5
Qu     139482 E=     -383.8897386180 steps=  626 RMS= 0.74377E-03 Markov E=    -407.8324001     t=   575997.9
Qu     139483 E=     -407.8324610170 steps=  348 RMS= 0.82088E-03 Markov E=    -407.8324001     t=   575998.9
Qu     139484 E=     -387.8799125172 steps=  503 RMS= 0.81845E-03 Markov E=    -407.8324610     t=   576000.6
Qu     139485 E=     -407.8324468915 steps=  400 RMS= 0.89137E-03 Markov E=    -407.8324610     t=   576001.9
Qu     139486 E=     -397.4837951379 steps=  382 RMS= 0.76383E-03 Markov E=    -407.8324469     t=   576003.0
Qu     139487 E=     -403.6743898476 steps=  464 RMS= 0.95518E-03 Markov E=    -407.8324469     t=   576004.5
Qu     139488 E=     -398.1437937360 steps=  602 RMS= 0.72719E-03 Markov E=    -407.8324469     t=   576006.8
Qu     139489 E=     -395.7649090966 steps=  626 RMS= 0.90576E-03 Markov E=    -407.8324469     t=   576009.2
Qu     139490 E=     -404.1779762031 steps=  448 RMS= 0.87089E-03 Markov E=    -407.8324469     t=   576010.7
Qu     139491 E=     -407.8324466906 steps=  571 RMS= 0.96967E-03 Markov E=    -407.8324469     t=   576012.7
Qu     139492 E=     2096.6691697931 steps=  874 RMS= 0.78635E-03 Markov E=    -407.8324467     t=   576016.4
Qu     139493 E=     -399.6115239387 steps=  406 RMS= 0.88100E-03 Markov E=    -407.8324467     t=   576017.7
Qu     139494 E=     -407.8324434206 steps=  321 RMS= 0.96411E-03 Markov E=    -407.8324467     t=   576018.6
Qu     139495 E=     2969.9350812853 steps= 1060 RMS= 0.70352E-03 Markov E=    -407.8324434     t=   576023.3
Qu     139496 E=     -407.8324660018 steps=  611 RMS= 0.89826E-03 Markov E=    -407.8324434     t=   576025.6
Qu     139497 E=     -399.6115354219 steps=  473 RMS= 0.96152E-03 Markov E=    -407.8324660     t=   576027.2
Qu     139498 E=     -407.8324731537 steps=  511 RMS= 0.95396E-03 Markov E=    -407.8324660     t=   576029.0
Qu     139499 E=     -397.0979829303 steps=  684 RMS= 0.84992E-03 Markov E=    -407.8324732     t=   576031.7
Qu     139500 E=     -407.8324452334 steps=  342 RMS= 0.89062E-03 Markov E=    -407.8324732     t=   576032.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     139501 E=     -405.5709614799 steps=  589 RMS= 0.87035E-03 Markov E=    -407.8324452     t=   576034.9
Qu     139502 E=     -397.5237243638 steps=  555 RMS= 0.98640E-03 Markov E=    -407.8324452     t=   576036.9
Qu     139503 E=     2087.8609300678 steps=  565 RMS= 0.97154E-03 Markov E=    -407.8324452     t=   576039.0
Qu     139504 E=     -407.8324388836 steps=  364 RMS= 0.98645E-03 Markov E=    -407.8324452     t=   576040.0
Qu     139505 E=     -403.6759621152 steps=  744 RMS= 0.89966E-03 Markov E=    -407.8324389     t=   576043.0
Qu     139506 E=     -398.1437799504 steps=  641 RMS= 0.86102E-03 Markov E=    -407.8324389     t=   576045.6
Qu     139507 E=     2984.1278310661 steps=  740 RMS= 0.92670E-03 Markov E=    -407.8324389     t=   576048.6
Qu     139508 E=     -399.7433586363 steps=  635 RMS= 0.89269E-03 Markov E=    -407.8324389     t=   576051.0
Qu     139509 E=     -402.4554309473 steps=  774 RMS= 0.81727E-03 Markov E=    -407.8324389     t=   576054.1
Qu     139510 E=     -399.7434258643 steps=  604 RMS= 0.80572E-03 Markov E=    -407.8324389     t=   576056.4
Qu     139511 E=     -392.0025322038 steps=  404 RMS= 0.96707E-03 Markov E=    -407.8324389     t=   576057.6
Qu     139512 E=     -407.8324622089 steps=  446 RMS= 0.97203E-03 Markov E=    -407.8324389     t=   576059.1
Qu     139513 E=     -393.7876372865 steps=  499 RMS= 0.87068E-03 Markov E=    -407.8324622     t=   576060.8
Qu     139514 E=     -407.8324747580 steps=  419 RMS= 0.68872E-03 Markov E=    -407.8324622     t=   576062.1
Qu     139515 E=     -403.6719592595 steps=  641 RMS= 0.87269E-03 Markov E=    -407.8324748     t=   576064.6
Qu     139516 E=     -403.6745553216 steps=  669 RMS= 0.83449E-03 Markov E=    -407.8324748     t=   576067.1
Qu     139517 E=     -390.1698472504 steps=  565 RMS= 0.93373E-03 Markov E=    -407.8324748     t=   576069.2
Qu     139518 E=     -407.8324774937 steps=  529 RMS= 0.89651E-03 Markov E=    -407.8324748     t=   576071.0
Qu     139519 E=     -389.0294977733 steps=  990 RMS= 0.83310E-03 Markov E=    -407.8324775     t=   576075.4
Qu     139520 E=     -399.7433817180 steps=  553 RMS= 0.98805E-03 Markov E=    -407.8324775     t=   576077.4
Qu     139521 E=     -390.8253054019 steps=  495 RMS= 0.97762E-03 Markov E=    -407.8324775     t=   576079.0
Qu     139522 E=     -396.3280740322 steps=  784 RMS= 0.86225E-03 Markov E=    -407.8324775     t=   576082.3
Qu     139523 E=     -407.8324696260 steps=  450 RMS= 0.98962E-03 Markov E=    -407.8324775     t=   576083.7
Qu     139524 E=     -379.6985805578 steps=  903 RMS= 0.94408E-03 Markov E=    -407.8324696     t=   576087.6
Qu     139525 E=     -401.0897880056 steps=  842 RMS= 0.87996E-03 Markov E=    -407.8324696     t=   576091.1
Qu     139526 E=     -397.4187495803 steps=  485 RMS= 0.90222E-03 Markov E=    -407.8324696     t=   576092.7
Qu     139527 E=     -407.8324329685 steps=  340 RMS= 0.73669E-03 Markov E=    -407.8324696     t=   576093.7
Qu     139528 E=     -392.6848913592 steps=  529 RMS= 0.89048E-03 Markov E=    -407.8324330     t=   576095.5
Qu     139529 E=     -398.1438029775 steps=  785 RMS= 0.98630E-03 Markov E=    -407.8324330     t=   576098.9
Qu     139530 E=     -395.7412495928 steps=  524 RMS= 0.65027E-03 Markov E=    -407.8324330     t=   576100.7
Qu     139531 E=     -399.7434414141 steps=  521 RMS= 0.94916E-03 Markov E=    -407.8324330     t=   576102.6
Qu     139532 E=     -380.8477930697 steps=  879 RMS= 0.88432E-03 Markov E=    -407.8324330     t=   576106.2
Qu     139533 E=     -407.8324631170 steps=  407 RMS= 0.92231E-03 Markov E=    -407.8324330     t=   576107.4
Qu     139534 E=     -407.8324232144 steps=  370 RMS= 0.78187E-03 Markov E=    -407.8324631     t=   576108.5
Qu     139535 E=     -395.7169350721 steps=  495 RMS= 0.73769E-03 Markov E=    -407.8324232     t=   576110.1
Qu     139536 E=     -407.8324291418 steps=  385 RMS= 0.99292E-03 Markov E=    -407.8324232     t=   576111.3
Qu     139537 E=     2977.7218315507 steps=  636 RMS= 0.71603E-03 Markov E=    -407.8324291     t=   576113.7
Qu     139538 E=     -398.1438017899 steps=  740 RMS= 0.83040E-03 Markov E=    -407.8324291     t=   576116.7
Qu     139539 E=     -397.3344038022 steps=  419 RMS= 0.72357E-03 Markov E=    -407.8324291     t=   576118.0
Qu     139540 E=     -407.8324699992 steps=  360 RMS= 0.90735E-03 Markov E=    -407.8324291     t=   576119.0
Qu     139541 E=     -399.5973105968 steps=  523 RMS= 0.97865E-03 Markov E=    -407.8324700     t=   576120.9
Qu     139542 E=     -403.6749230499 steps=  670 RMS= 0.79031E-03 Markov E=    -407.8324700     t=   576123.5
Qu     139543 E=     -405.5709180382 steps=  405 RMS= 0.99570E-03 Markov E=    -407.8324700     t=   576124.7
Qu     139544 E=     -399.8092355559 steps=  442 RMS= 0.92874E-03 Markov E=    -405.5709180     t=   576126.1
Qu     139545 E=     -399.6115462613 steps=  403 RMS= 0.75359E-03 Markov E=    -405.5709180     t=   576127.3
Qu     139546 E=     -399.8092294538 steps=  492 RMS= 0.93823E-03 Markov E=    -405.5709180     t=   576129.0
Qu     139547 E=     -386.6536011644 steps=  640 RMS= 0.87727E-03 Markov E=    -405.5709180     t=   576131.4
Qu     139548 E=     -396.6483210731 steps=  491 RMS= 0.87998E-03 Markov E=    -405.5709180     t=   576133.0
Qu     139549 E=     -405.5708885120 steps=  326 RMS= 0.85926E-03 Markov E=    -405.5709180     t=   576133.9
Qu     139550 E=     -396.0542681939 steps=  681 RMS= 0.65543E-03 Markov E=    -405.5708885     t=   576136.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     139551 E=     -385.7090326272 steps=  794 RMS= 0.90368E-03 Markov E=    -405.5708885     t=   576139.9
Qu     139552 E=     -387.6729412561 steps=  739 RMS= 0.95278E-03 Markov E=    -405.5708885     t=   576142.9
Qu     139553 E=     -399.8092009100 steps=  716 RMS= 0.87281E-03 Markov E=    -405.5708885     t=   576145.9
Qu     139554 E=     -399.8091721382 steps=  493 RMS= 0.84586E-03 Markov E=    -405.5708885     t=   576147.6
Qu     139555 E=     -399.8092018047 steps=  706 RMS= 0.89687E-03 Markov E=    -405.5708885     t=   576150.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139556  did not converge
Qu     139556 E=   374110.7210652430 steps= 6124 RMS= 0.11302E-01 Markov E=    -405.5708885     t=   576184.4
Qu     139557 E=     -399.8092025394 steps=  485 RMS= 0.83140E-03 Markov E=    -405.5708885     t=   576186.0
Qu     139558 E=     -399.8091762692 steps=  669 RMS= 0.94755E-03 Markov E=    -405.5708885     t=   576188.7
Qu     139559 E=     -405.5709264887 steps=  356 RMS= 0.97905E-03 Markov E=    -405.5708885     t=   576189.7
Qu     139560 E=     -396.8822494093 steps=  491 RMS= 0.80412E-03 Markov E=    -405.5709265     t=   576191.4
Qu     139561 E=     -399.8092040641 steps=  619 RMS= 0.91410E-03 Markov E=    -405.5709265     t=   576193.7
Qu     139562 E=     -399.8278412896 steps=  710 RMS= 0.93871E-03 Markov E=    -405.5709265     t=   576196.6
Qu     139563 E=     -401.4350936415 steps=  459 RMS= 0.99376E-03 Markov E=    -405.5709265     t=   576198.1
Qu     139564 E=     -405.5709299867 steps=  456 RMS= 0.95210E-03 Markov E=    -405.5709265     t=   576199.5
Qu     139565 E=     -399.8091514270 steps=  665 RMS= 0.97752E-03 Markov E=    -405.5709300     t=   576202.1
Qu     139566 E=     -399.6115369521 steps=  537 RMS= 0.80478E-03 Markov E=    -405.5709300     t=   576204.0
Qu     139567 E=     -405.5709306045 steps=  426 RMS= 0.83369E-03 Markov E=    -405.5709300     t=   576205.4
Qu     139568 E=     -405.5709304791 steps=  366 RMS= 0.94461E-03 Markov E=    -405.5709306     t=   576206.4
Qu     139569 E=     -405.5709127494 steps=  376 RMS= 0.75650E-03 Markov E=    -405.5709305     t=   576207.5
Qu     139570 E=     -403.4695920050 steps=  418 RMS= 0.96660E-03 Markov E=    -405.5709127     t=   576208.8
Qu     139571 E=     -395.9136970079 steps=  468 RMS= 0.85842E-03 Markov E=    -403.4695920     t=   576210.4
Qu     139572 E=     -394.5249858551 steps=  640 RMS= 0.90327E-03 Markov E=    -403.4695920     t=   576212.8
Qu     139573 E=     -390.1212127684 steps= 1296 RMS= 0.76177E-03 Markov E=    -403.4695920     t=   576218.9
Qu     139574 E=     -394.5250866379 steps=  665 RMS= 0.95873E-03 Markov E=    -403.4695920     t=   576221.5
Qu     139575 E=     -387.0642603340 steps=  741 RMS= 0.92442E-03 Markov E=    -403.4695920     t=   576224.5
Qu     139576 E=     -398.3898304707 steps=  579 RMS= 0.96953E-03 Markov E=    -403.4695920     t=   576226.6
Qu     139577 E=     -384.8767604142 steps=  711 RMS= 0.90063E-03 Markov E=    -403.4695920     t=   576229.4
Qu     139578 E=     -390.3279459769 steps=  800 RMS= 0.90806E-03 Markov E=    -403.4695920     t=   576232.7
Qu     139579 E=     -404.7233449108 steps=  798 RMS= 0.71589E-03 Markov E=    -403.4695920     t=   576236.0
Qu     139580 E=     -388.1675458959 steps= 1055 RMS= 0.78317E-03 Markov E=    -404.7233449     t=   576240.6
Qu     139581 E=     -403.4696194124 steps=  496 RMS= 0.89428E-03 Markov E=    -404.7233449     t=   576242.3
Qu     139582 E=     -404.6508623884 steps=  805 RMS= 0.53654E-03 Markov E=    -404.7233449     t=   576245.6
Qu     139583 E=     -394.5250299294 steps=  461 RMS= 0.88859E-03 Markov E=    -404.6508624     t=   576247.1
Qu     139584 E=     -394.5250468052 steps=  481 RMS= 0.95160E-03 Markov E=    -404.6508624     t=   576248.7
Qu     139585 E=     -394.7659316744 steps=  793 RMS= 0.99908E-03 Markov E=    -404.6508624     t=   576251.9
Qu     139586 E=     -393.6341038152 steps=  597 RMS= 0.98775E-03 Markov E=    -404.6508624     t=   576254.1
Qu     139587 E=     -390.5547936132 steps=  888 RMS= 0.60189E-03 Markov E=    -404.6508624     t=   576258.0
Qu     139588 E=     -398.3898231604 steps=  392 RMS= 0.96079E-03 Markov E=    -404.6508624     t=   576259.1
Qu     139589 E=     -383.2002934331 steps=  820 RMS= 0.83633E-03 Markov E=    -404.6508624     t=   576262.6
Qu     139590 E=     -405.5709014054 steps=  478 RMS= 0.97573E-03 Markov E=    -404.6508624     t=   576264.2
Qu     139591 E=     -388.3753073728 steps=  363 RMS= 0.99500E-03 Markov E=    -405.5709014     t=   576265.2
Qu     139592 E=     -399.8092208648 steps=  412 RMS= 0.89026E-03 Markov E=    -405.5709014     t=   576266.5
Qu     139593 E=     -399.8092215696 steps=  468 RMS= 0.93144E-03 Markov E=    -405.5709014     t=   576268.0
Qu     139594 E=     -396.8822458485 steps=  480 RMS= 0.71234E-03 Markov E=    -405.5709014     t=   576269.6
Qu     139595 E=     -393.6498792292 steps=  441 RMS= 0.98105E-03 Markov E=    -405.5709014     t=   576271.1
Qu     139596 E=     -401.3211190575 steps=  581 RMS= 0.75933E-03 Markov E=    -405.5709014     t=   576273.2
Qu     139597 E=     -405.5709166124 steps=  370 RMS= 0.95252E-03 Markov E=    -405.5709014     t=   576274.3
Qu     139598 E=     -405.5708995907 steps=  396 RMS= 0.91425E-03 Markov E=    -405.5709166     t=   576275.4
Qu     139599 E=     -399.6115049248 steps=  647 RMS= 0.98886E-03 Markov E=    -405.5708996     t=   576277.9
Qu     139600 E=     -399.6115106058 steps=  467 RMS= 0.90221E-03 Markov E=    -405.5708996     t=   576279.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     139601 E=     -385.7090290891 steps=  584 RMS= 0.92515E-03 Markov E=    -405.5708996     t=   576281.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139602  did not converge
Qu     139602 E=   550037.8720739180 steps= 7975 RMS= 0.49822E-02 Markov E=    -405.5708996     t=   576325.4
Qu     139603 E=     -400.1374660120 steps=  805 RMS= 0.89542E-03 Markov E=    -405.5708996     t=   576328.7
Qu     139604 E=     -381.6068491287 steps=  845 RMS= 0.95777E-03 Markov E=    -405.5708996     t=   576332.3
Qu     139605 E=     -399.5986811092 steps=  601 RMS= 0.96815E-03 Markov E=    -405.5708996     t=   576334.6
Qu     139606 E=     -379.7436937832 steps=  799 RMS= 0.93964E-03 Markov E=    -405.5708996     t=   576337.9
Qu     139607 E=     -388.4436975952 steps=  688 RMS= 0.83545E-03 Markov E=    -405.5708996     t=   576340.7
Qu     139608 E=     -399.8716418276 steps=  745 RMS= 0.76806E-03 Markov E=    -405.5708996     t=   576343.8
Qu     139609 E=     -386.8620655392 steps=  767 RMS= 0.94919E-03 Markov E=    -399.8716418     t=   576347.0
Qu     139610 E=     -403.5876772027 steps=  431 RMS= 0.93169E-03 Markov E=    -399.8716418     t=   576348.4
Qu     139611 E=     -397.8689673485 steps=  938 RMS= 0.82027E-03 Markov E=    -403.5876772     t=   576352.4
Qu     139612 E=     -397.7291556117 steps=  441 RMS= 0.89469E-03 Markov E=    -403.5876772     t=   576353.9
Qu     139613 E=     -387.8665823242 steps=  857 RMS= 0.94738E-03 Markov E=    -403.5876772     t=   576357.5
Qu     139614 E=     -401.1320916211 steps=  538 RMS= 0.96847E-03 Markov E=    -403.5876772     t=   576359.5
Qu     139615 E=     -399.1200784405 steps=  501 RMS= 0.84118E-03 Markov E=    -403.5876772     t=   576361.2
Qu     139616 E=     -391.9998308214 steps=  467 RMS= 0.87272E-03 Markov E=    -403.5876772     t=   576362.8
Qu     139617 E=     -397.7291491003 steps=  717 RMS= 0.79205E-03 Markov E=    -403.5876772     t=   576365.7
Qu     139618 E=     -397.8901993079 steps=  739 RMS= 0.79725E-03 Markov E=    -403.5876772     t=   576368.7
Qu     139619 E=     -398.4161832718 steps=  463 RMS= 0.94137E-03 Markov E=    -403.5876772     t=   576370.2
Qu     139620 E=     3279.4383951603 steps=  836 RMS= 0.82764E-03 Markov E=    -403.5876772     t=   576373.6
Qu     139621 E=     -397.7291267563 steps=  681 RMS= 0.99834E-03 Markov E=    -403.5876772     t=   576376.3
Qu     139622 E=     -378.3014486447 steps= 1174 RMS= 0.70523E-03 Markov E=    -403.5876772     t=   576381.6
Qu     139623 E=     -401.3268850637 steps=  535 RMS= 0.94175E-03 Markov E=    -403.5876772     t=   576383.5
Qu     139624 E=     -395.4252803776 steps=  459 RMS= 0.78856E-03 Markov E=    -401.3268851     t=   576385.1
Qu     139625 E=     -401.3211150570 steps=  589 RMS= 0.80468E-03 Markov E=    -401.3268851     t=   576387.2
Qu     139626 E=     2959.0344725345 steps=  565 RMS= 0.88739E-03 Markov E=    -401.3211151     t=   576389.3
Qu     139627 E=     -387.7944483391 steps=  655 RMS= 0.75699E-03 Markov E=    -401.3211151     t=   576391.9
Qu     139628 E=     -401.3211109168 steps=  479 RMS= 0.64805E-03 Markov E=    -401.3211151     t=   576393.5
Qu     139629 E=     -401.4910086104 steps=  746 RMS= 0.95930E-03 Markov E=    -401.3211109     t=   576396.4
Qu     139630 E=     -407.0580708688 steps=  445 RMS= 0.74691E-03 Markov E=    -401.4910086     t=   576397.9
Qu     139631 E=     -407.0580417668 steps=  409 RMS= 0.95223E-03 Markov E=    -407.0580709     t=   576399.1
Qu     139632 E=     -401.3211197683 steps=  472 RMS= 0.85278E-03 Markov E=    -407.0580418     t=   576400.7
Qu     139633 E=     -404.7800886544 steps=  387 RMS= 0.93242E-03 Markov E=    -407.0580418     t=   576401.8
Qu     139634 E=     -398.3809242771 steps=  423 RMS= 0.75228E-03 Markov E=    -404.7800887     t=   576403.1
Qu     139635 E=     -398.3809079136 steps=  482 RMS= 0.89654E-03 Markov E=    -404.7800887     t=   576404.7
Qu     139636 E=     -404.7800995420 steps=  438 RMS= 0.93722E-03 Markov E=    -404.7800887     t=   576406.1
Qu     139637 E=     -404.7800919057 steps=  371 RMS= 0.95621E-03 Markov E=    -404.7800995     t=   576407.2
Qu     139638 E=     -400.3763020086 steps=  817 RMS= 0.34652E-03 Markov E=    -404.7800919     t=   576410.5
Qu     139639 E=     -400.2745677329 steps=  676 RMS= 0.81176E-03 Markov E=    -404.7800919     t=   576413.2
Qu     139640 E=     -388.1943910240 steps=  771 RMS= 0.56427E-03 Markov E=    -404.7800919     t=   576416.4
Qu     139641 E=     -386.7650883998 steps=  762 RMS= 0.98341E-03 Markov E=    -404.7800919     t=   576419.6
Qu     139642 E=     -387.8184657342 steps=  896 RMS= 0.90201E-03 Markov E=    -404.7800919     t=   576423.4
Qu     139643 E=     -404.7800678898 steps=  342 RMS= 0.96416E-03 Markov E=    -404.7800919     t=   576424.4
Qu     139644 E=     -398.3809219099 steps=  481 RMS= 0.96784E-03 Markov E=    -404.7800679     t=   576426.0
Qu     139645 E=     -400.2745648035 steps=  408 RMS= 0.99809E-03 Markov E=    -404.7800679     t=   576427.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139646  did not converge
Qu     139646 E=   564371.9288665020 steps= 6512 RMS= 0.79499E-02 Markov E=    -404.7800679     t=   576462.6
Qu     139647 E=     -400.2745964112 steps=  381 RMS= 0.78628E-03 Markov E=    -404.7800679     t=   576463.7
Qu     139648 E=     -400.2745625730 steps=  606 RMS= 0.95586E-03 Markov E=    -404.7800679     t=   576466.1
Qu     139649 E=     -400.2913539688 steps=  780 RMS= 0.94612E-03 Markov E=    -404.7800679     t=   576469.3
Qu     139650 E=     -385.2657576315 steps=  678 RMS= 0.78476E-03 Markov E=    -404.7800679     t=   576472.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     139651 E=     -400.2745378930 steps=  594 RMS= 0.83250E-03 Markov E=    -404.7800679     t=   576474.2
Qu     139652 E=     -400.2745828630 steps=  416 RMS= 0.89139E-03 Markov E=    -404.7800679     t=   576475.5
Qu     139653 E=     -400.2768536861 steps=  771 RMS= 0.82855E-03 Markov E=    -404.7800679     t=   576478.7
Qu     139654 E=     -400.2745556436 steps=  447 RMS= 0.99568E-03 Markov E=    -404.7800679     t=   576480.2
Qu     139655 E=     -400.2745995405 steps=  637 RMS= 0.58647E-03 Markov E=    -400.2745556     t=   576482.7
Qu     139656 E=     -394.7805337060 steps=  513 RMS= 0.98005E-03 Markov E=    -400.2745995     t=   576484.4
Qu     139657 E=     -398.4161871787 steps=  586 RMS= 0.80754E-03 Markov E=    -400.2745995     t=   576486.6
Qu     139658 E=     -390.7893106506 steps=  800 RMS= 0.69424E-03 Markov E=    -400.2745995     t=   576490.0
Qu     139659 E=     -400.2745684899 steps=  471 RMS= 0.95996E-03 Markov E=    -400.2745995     t=   576491.5
Qu     139660 E=     -400.2744204328 steps=  326 RMS= 0.84213E-03 Markov E=    -400.2745685     t=   576492.4
Qu     139661 E=     -400.2745805388 steps=  630 RMS= 0.85011E-03 Markov E=    -400.2744204     t=   576494.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139662  did not converge
Qu     139662 E=   577333.6500871908 steps= 7809 RMS= 0.34320E-02 Markov E=    -400.2745805     t=   576538.0
Qu     139663 E=     -404.0081531280 steps=  384 RMS= 0.92749E-03 Markov E=    -400.2745805     t=   576539.1
Qu     139664 E=     -407.0580548122 steps=  461 RMS= 0.91621E-03 Markov E=    -404.0081531     t=   576540.6
Qu     139665 E=     -400.8849226118 steps=  480 RMS= 0.80479E-03 Markov E=    -407.0580548     t=   576542.2
Qu     139666 E=     -401.3210986045 steps=  617 RMS= 0.92537E-03 Markov E=    -407.0580548     t=   576544.6
Qu     139667 E=     -396.0427080222 steps=  783 RMS= 0.95657E-03 Markov E=    -407.0580548     t=   576547.8
Qu     139668 E=     -407.0580610003 steps=  611 RMS= 0.87654E-03 Markov E=    -407.0580548     t=   576550.1
Qu     139669 E=     -395.5360705269 steps=  450 RMS= 0.91331E-03 Markov E=    -407.0580610     t=   576551.5
Qu     139670 E=     -373.6259367175 steps=  818 RMS= 0.92825E-03 Markov E=    -407.0580610     t=   576554.9
Qu     139671 E=     -401.3264450364 steps=  349 RMS= 0.94824E-03 Markov E=    -407.0580610     t=   576555.9
Qu     139672 E=     -400.8849174247 steps=  405 RMS= 0.98732E-03 Markov E=    -407.0580610     t=   576557.1
Qu     139673 E=     -398.4696893837 steps=  491 RMS= 0.96872E-03 Markov E=    -407.0580610     t=   576558.7
Qu     139674 E=     -407.0580359049 steps=  383 RMS= 0.98796E-03 Markov E=    -407.0580610     t=   576559.9
Qu     139675 E=     -401.3211269764 steps=  500 RMS= 0.97566E-03 Markov E=    -407.0580359     t=   576561.6
Qu     139676 E=     -407.0579941944 steps=  343 RMS= 0.92849E-03 Markov E=    -407.0580359     t=   576562.5
Qu     139677 E=     -391.6121380543 steps=  473 RMS= 0.93655E-03 Markov E=    -407.0579942     t=   576564.1
Qu     139678 E=     -397.4985754834 steps=  576 RMS= 0.94024E-03 Markov E=    -407.0579942     t=   576566.2
Qu     139679 E=     -401.3211120983 steps=  502 RMS= 0.97793E-03 Markov E=    -407.0579942     t=   576567.9
Qu     139680 E=     -407.0580659890 steps=  490 RMS= 0.74069E-03 Markov E=    -407.0579942     t=   576569.5
Qu     139681 E=     -401.3211107355 steps=  443 RMS= 0.92985E-03 Markov E=    -407.0580660     t=   576571.0
Qu     139682 E=     -407.0580443161 steps=  351 RMS= 0.85613E-03 Markov E=    -407.0580660     t=   576571.9
Qu     139683 E=     -400.8849020847 steps=  414 RMS= 0.98051E-03 Markov E=    -407.0580443     t=   576573.2
Qu     139684 E=     -407.0580236296 steps=  369 RMS= 0.99077E-03 Markov E=    -407.0580443     t=   576574.3
Qu     139685 E=     -401.3264924654 steps=  485 RMS= 0.87504E-03 Markov E=    -407.0580236     t=   576575.9
Qu     139686 E=     -407.0580581318 steps=  405 RMS= 0.91716E-03 Markov E=    -407.0580236     t=   576577.1
Qu     139687 E=     -407.0580392174 steps=  359 RMS= 0.74877E-03 Markov E=    -407.0580581     t=   576578.2
Qu     139688 E=     -401.3210889495 steps=  626 RMS= 0.99349E-03 Markov E=    -407.0580392     t=   576580.6
Qu     139689 E=     -401.4532623594 steps=  776 RMS= 0.98616E-03 Markov E=    -407.0580392     t=   576583.7
Qu     139690 E=     -407.0579881652 steps=  334 RMS= 0.84293E-03 Markov E=    -407.0580392     t=   576584.7
Qu     139691 E=     -407.0580724472 steps=  946 RMS= 0.73542E-03 Markov E=    -407.0579882     t=   576588.8
Qu     139692 E=     -390.4353299397 steps=  713 RMS= 0.96016E-03 Markov E=    -407.0580724     t=   576591.6
Qu     139693 E=     1592.2558068353 steps=  605 RMS= 0.92086E-03 Markov E=    -407.0580724     t=   576593.8
Qu     139694 E=     -398.3481492112 steps=  561 RMS= 0.93485E-03 Markov E=    -407.0580724     t=   576595.9
Qu     139695 E=     -407.0580409658 steps=  380 RMS= 0.66935E-03 Markov E=    -407.0580724     t=   576597.0
Qu     139696 E=     -406.6692217018 steps=  343 RMS= 0.96351E-03 Markov E=    -407.0580410     t=   576597.9
Qu     139697 E=     -400.8849036950 steps=  625 RMS= 0.82062E-03 Markov E=    -406.6692217     t=   576600.3
Qu     139698 E=     -401.3210874614 steps=  396 RMS= 0.84876E-03 Markov E=    -406.6692217     t=   576601.5
Qu     139699 E=     -401.3268197284 steps=  396 RMS= 0.92648E-03 Markov E=    -406.6692217     t=   576602.7
Qu     139700 E=     -400.8849191076 steps=  428 RMS= 0.78452E-03 Markov E=    -406.6692217     t=   576604.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     139701 E=     -401.3264711379 steps=  352 RMS= 0.95886E-03 Markov E=    -406.6692217     t=   576605.1
Qu     139702 E=     -405.5709421604 steps=  578 RMS= 0.54995E-03 Markov E=    -406.6692217     t=   576607.2
Qu     139703 E=     -404.7235841310 steps=  540 RMS= 0.77689E-03 Markov E=    -406.6692217     t=   576609.1
Qu     139704 E=     -405.7244011110 steps=  420 RMS= 0.79609E-03 Markov E=    -404.7235841     t=   576610.5
Qu     139705 E=     -398.1407412128 steps=  433 RMS= 0.96352E-03 Markov E=    -405.7244011     t=   576611.8
Qu     139706 E=     2977.4518411235 steps=  862 RMS= 0.95419E-03 Markov E=    -405.7244011     t=   576615.5
Qu     139707 E=     -405.7192743156 steps=  725 RMS= 0.73153E-03 Markov E=    -405.7244011     t=   576618.4
Qu     139708 E=     -405.7244318194 steps=  574 RMS= 0.93280E-03 Markov E=    -405.7192743     t=   576620.6
Qu     139709 E=     -405.7244122731 steps=  521 RMS= 0.99225E-03 Markov E=    -405.7244318     t=   576622.4
Qu     139710 E=     -405.7244174990 steps=  554 RMS= 0.97067E-03 Markov E=    -405.7244123     t=   576624.4
Qu     139711 E=     -395.4268168290 steps=  716 RMS= 0.90134E-03 Markov E=    -405.7244175     t=   576627.3
Qu     139712 E=     -374.8955918109 steps=  647 RMS= 0.90141E-03 Markov E=    -405.7244175     t=   576629.8
Qu     139713 E=     -405.7243943511 steps=  749 RMS= 0.93664E-03 Markov E=    -405.7244175     t=   576632.8
Qu     139714 E=     -405.7244012189 steps=  442 RMS= 0.95826E-03 Markov E=    -405.7243944     t=   576634.2
Qu     139715 E=     3266.5776146316 steps=  656 RMS= 0.97987E-03 Markov E=    -405.7244012     t=   576636.7
Qu     139716 E=     -405.7244397823 steps=  561 RMS= 0.66832E-03 Markov E=    -405.7244012     t=   576638.8
Qu     139717 E=     -403.5131420245 steps=  494 RMS= 0.85911E-03 Markov E=    -405.7244398     t=   576640.5
Qu     139718 E=     -405.7241839921 steps=  390 RMS= 0.96148E-03 Markov E=    -405.7244398     t=   576641.7
Qu     139719 E=     -405.7244306757 steps=  470 RMS= 0.71970E-03 Markov E=    -405.7241840     t=   576643.3
Qu     139720 E=     -405.7244304197 steps=  628 RMS= 0.94178E-03 Markov E=    -405.7244307     t=   576645.8
Qu     139721 E=     -405.7243856170 steps=  685 RMS= 0.82859E-03 Markov E=    -405.7244304     t=   576648.6
Qu     139722 E=     -386.4272582780 steps=  734 RMS= 0.96940E-03 Markov E=    -405.7243856     t=   576651.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139723  did not converge
Qu     139723 E=  1687967.9309751830 steps= 7272 RMS= 0.60246E-01 Markov E=    -405.7243856     t=   576692.3
Qu     139724 E=     -405.7242909737 steps=  335 RMS= 0.87140E-03 Markov E=    -405.7243856     t=   576693.2
Qu     139725 E=     -405.7243998581 steps=  472 RMS= 0.99601E-03 Markov E=    -405.7242910     t=   576694.8
Qu     139726 E=     -405.7244359161 steps=  488 RMS= 0.85600E-03 Markov E=    -405.7243999     t=   576696.5
Qu     139727 E=     -405.7279666610 steps=  583 RMS= 0.92736E-03 Markov E=    -405.7244359     t=   576698.7
Qu     139728 E=     -409.6792753499 steps=  652 RMS= 0.80295E-03 Markov E=    -405.7279667     t=   576701.3
Qu     139729 E=     -409.9938237162 steps=  471 RMS= 0.92020E-03 Markov E=    -409.6792753     t=   576702.9
Qu     139730 E=     -395.6402061800 steps=  482 RMS= 0.79762E-03 Markov E=    -409.9938237     t=   576704.5
Qu     139731 E=     -390.8126291372 steps=  482 RMS= 0.94398E-03 Markov E=    -409.9938237     t=   576706.2
Qu     139732 E=     -391.8980171780 steps=  605 RMS= 0.99885E-03 Markov E=    -409.9938237     t=   576708.5
Qu     139733 E=     -409.9938080284 steps=  325 RMS= 0.94557E-03 Markov E=    -409.9938237     t=   576709.4
Qu     139734 E=     -389.6467234147 steps=  824 RMS= 0.96544E-03 Markov E=    -409.9938080     t=   576713.0
Qu     139735 E=     -399.4524828076 steps=  783 RMS= 0.76959E-03 Markov E=    -409.9938080     t=   576716.2
Qu     139736 E=     -399.9407944304 steps=  621 RMS= 0.81036E-03 Markov E=    -409.9938080     t=   576718.6
Qu     139737 E=     -405.2926528479 steps=  578 RMS= 0.93955E-03 Markov E=    -409.9938080     t=   576720.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139738  did not converge
Qu     139738 E=  1061145.6350604970 steps= 8118 RMS= 0.24506E-01 Markov E=    -409.9938080     t=   576765.6
Qu     139739 E=     -409.9938150325 steps=  352 RMS= 0.96337E-03 Markov E=    -409.9938080     t=   576766.6
Qu     139740 E=     -386.2479024043 steps=  800 RMS= 0.91548E-03 Markov E=    -409.9938150     t=   576769.9
Qu     139741 E=     -397.7433705000 steps=  401 RMS= 0.90534E-03 Markov E=    -409.9938150     t=   576771.2
Qu     139742 E=     -407.6824352800 steps=  403 RMS= 0.97622E-03 Markov E=    -409.9938150     t=   576772.4
Qu     139743 E=     -402.5572717133 steps=  648 RMS= 0.97952E-03 Markov E=    -407.6824353     t=   576774.9
Qu     139744 E=     -401.7898462319 steps=  473 RMS= 0.97351E-03 Markov E=    -407.6824353     t=   576776.5
Qu     139745 E=     -407.6824486449 steps=  522 RMS= 0.97145E-03 Markov E=    -407.6824353     t=   576778.4
Qu     139746 E=     -407.6824245889 steps=  325 RMS= 0.99958E-03 Markov E=    -407.6824486     t=   576779.3
Qu     139747 E=     -401.7898430968 steps=  473 RMS= 0.79551E-03 Markov E=    -407.6824246     t=   576780.9
Qu     139748 E=     -402.6188594857 steps=  501 RMS= 0.96308E-03 Markov E=    -407.6824246     t=   576782.6
Qu     139749 E=     -407.6825262950 steps=  509 RMS= 0.91768E-03 Markov E=    -407.6824246     t=   576784.4
Qu     139750 E=     -399.5358510058 steps=  449 RMS= 0.97644E-03 Markov E=    -407.6825263     t=   576785.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     139751 E=     -407.6824573717 steps=  477 RMS= 0.99645E-03 Markov E=    -407.6825263     t=   576787.5
Qu     139752 E=     -402.6121193146 steps=  457 RMS= 0.97443E-03 Markov E=    -407.6824574     t=   576789.0
Qu     139753 E=     -407.6824469525 steps=  423 RMS= 0.66773E-03 Markov E=    -407.6824574     t=   576790.3
Qu     139754 E=     -402.6121193390 steps=  588 RMS= 0.82351E-03 Markov E=    -407.6824470     t=   576792.5
Qu     139755 E=     -407.6824057047 steps=  738 RMS= 0.93337E-03 Markov E=    -407.6824470     t=   576795.5
Qu     139756 E=     -394.2908718533 steps=  366 RMS= 0.91640E-03 Markov E=    -407.6824057     t=   576796.6
Qu     139757 E=     -407.6824408076 steps=  449 RMS= 0.88949E-03 Markov E=    -407.6824057     t=   576798.0
Qu     139758 E=     -407.6824345781 steps=  351 RMS= 0.97161E-03 Markov E=    -407.6824408     t=   576799.0
Qu     139759 E=     -407.6824171275 steps=  358 RMS= 0.98867E-03 Markov E=    -407.6824346     t=   576800.0
Qu     139760 E=     -380.3211256247 steps=  659 RMS= 0.86221E-03 Markov E=    -407.6824171     t=   576802.6
Qu     139761 E=     -394.2907975653 steps=  629 RMS= 0.92969E-03 Markov E=    -407.6824171     t=   576805.0
Qu     139762 E=     -393.1319070334 steps=  478 RMS= 0.95612E-03 Markov E=    -407.6824171     t=   576806.6
Qu     139763 E=     -402.6121015964 steps=  458 RMS= 0.91253E-03 Markov E=    -407.6824171     t=   576808.1
Qu     139764 E=     -402.6120861956 steps=  439 RMS= 0.95323E-03 Markov E=    -407.6824171     t=   576809.5
Qu     139765 E=     -402.6120978981 steps=  464 RMS= 0.93397E-03 Markov E=    -407.6824171     t=   576811.0
Qu     139766 E=     -382.7378138736 steps=  621 RMS= 0.99683E-03 Markov E=    -407.6824171     t=   576813.4
Qu     139767 E=     -402.6121068925 steps=  398 RMS= 0.72580E-03 Markov E=    -407.6824171     t=   576814.6
Qu     139768 E=     -403.8529349274 steps=  538 RMS= 0.99729E-03 Markov E=    -407.6824171     t=   576816.5
Qu     139769 E=     -385.0930021865 steps=  763 RMS= 0.92156E-03 Markov E=    -407.6824171     t=   576819.7
Qu     139770 E=     -396.6429952569 steps=  498 RMS= 0.87244E-03 Markov E=    -407.6824171     t=   576821.4
Qu     139771 E=     -402.6119206354 steps=  448 RMS= 0.98156E-03 Markov E=    -407.6824171     t=   576822.8
Qu     139772 E=     -402.6120955658 steps=  680 RMS= 0.88564E-03 Markov E=    -407.6824171     t=   576825.5
Qu     139773 E=     -397.2182960779 steps=  495 RMS= 0.97028E-03 Markov E=    -407.6824171     t=   576827.2
Qu     139774 E=     -407.6824617448 steps=  493 RMS= 0.83579E-03 Markov E=    -407.6824171     t=   576828.9
Qu     139775 E=     -407.6824262715 steps=  359 RMS= 0.90294E-03 Markov E=    -407.6824617     t=   576829.9
Qu     139776 E=     -394.2908802385 steps=  494 RMS= 0.59832E-03 Markov E=    -407.6824263     t=   576831.6
Qu     139777 E=     -394.9630042729 steps=  491 RMS= 0.89327E-03 Markov E=    -407.6824263     t=   576833.3
Qu     139778 E=     -402.5282045821 steps=  728 RMS= 0.84239E-03 Markov E=    -407.6824263     t=   576836.2
Qu     139779 E=     -396.1342825839 steps=  409 RMS= 0.78865E-03 Markov E=    -407.6824263     t=   576837.4
Qu     139780 E=     -407.6824288864 steps=  490 RMS= 0.88058E-03 Markov E=    -407.6824263     t=   576839.1
Qu     139781 E=     -407.6824465616 steps=  386 RMS= 0.85304E-03 Markov E=    -407.6824289     t=   576840.2
Qu     139782 E=     -377.2553563464 steps=  770 RMS= 0.99620E-03 Markov E=    -407.6824466     t=   576843.4
Qu     139783 E=     -407.6824174537 steps=  350 RMS= 0.91835E-03 Markov E=    -407.6824466     t=   576844.4
Qu     139784 E=     -409.9938256701 steps=  366 RMS= 0.94638E-03 Markov E=    -407.6824175     t=   576845.5
Qu     139785 E=     -409.9938251352 steps=  391 RMS= 0.99185E-03 Markov E=    -409.9938257     t=   576846.6
Qu     139786 E=     -405.2926490156 steps=  472 RMS= 0.97593E-03 Markov E=    -409.9938251     t=   576848.2
Qu     139787 E=     -405.2699906053 steps=  720 RMS= 0.63517E-03 Markov E=    -409.9938251     t=   576851.1
Qu     139788 E=     -409.9938222544 steps=  364 RMS= 0.98817E-03 Markov E=    -409.9938251     t=   576852.1
Qu     139789 E=     -409.9938375188 steps=  505 RMS= 0.99530E-03 Markov E=    -409.9938223     t=   576853.9
Qu     139790 E=     -409.9938266961 steps=  342 RMS= 0.85867E-03 Markov E=    -409.9938375     t=   576854.9
Qu     139791 E=     -409.9938203615 steps=  684 RMS= 0.75492E-03 Markov E=    -409.9938267     t=   576857.6
Qu     139792 E=     -407.5718512676 steps=  387 RMS= 0.94413E-03 Markov E=    -409.9938204     t=   576858.8
Qu     139793 E=     -397.4005876073 steps=  648 RMS= 0.75082E-03 Markov E=    -409.9938204     t=   576861.3
Qu     139794 E=     -392.6325279915 steps= 1060 RMS= 0.66867E-03 Markov E=    -409.9938204     t=   576866.0
Qu     139795 E=     -399.9407829916 steps=  393 RMS= 0.76746E-03 Markov E=    -409.9938204     t=   576867.2
Qu     139796 E=     -407.5718707300 steps=  393 RMS= 0.97358E-03 Markov E=    -409.9938204     t=   576868.4
Qu     139797 E=     -399.7118485086 steps=  654 RMS= 0.89151E-03 Markov E=    -407.5718707     t=   576870.9
Qu     139798 E=     -399.9410745991 steps=  470 RMS= 0.95433E-03 Markov E=    -407.5718707     t=   576872.4
Qu     139799 E=     -407.5718849595 steps=  651 RMS= 0.95217E-03 Markov E=    -407.5718707     t=   576875.0
Qu     139800 E=     -398.2024822654 steps=  781 RMS= 0.92475E-03 Markov E=    -407.5718850     t=   576878.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     139801 E=     -390.5005174800 steps=  690 RMS= 0.90461E-03 Markov E=    -407.5718850     t=   576881.0
Qu     139802 E=     -393.6961076233 steps=  981 RMS= 0.89607E-03 Markov E=    -407.5718850     t=   576885.3
Qu     139803 E=     -399.7364071583 steps=  747 RMS= 0.99861E-03 Markov E=    -407.5718850     t=   576888.2
Qu     139804 E=     -392.6146761254 steps=  496 RMS= 0.96942E-03 Markov E=    -407.5718850     t=   576889.9
Qu     139805 E=     -394.7331961705 steps=  616 RMS= 0.84340E-03 Markov E=    -407.5718850     t=   576892.3
Qu     139806 E=     -381.7458065873 steps=  839 RMS= 0.71212E-03 Markov E=    -407.5718850     t=   576895.9
Qu     139807 E=     -399.9407860652 steps=  352 RMS= 0.93878E-03 Markov E=    -407.5718850     t=   576896.9
Qu     139808 E=     -407.5718825491 steps=  350 RMS= 0.84390E-03 Markov E=    -407.5718850     t=   576897.9
Qu     139809 E=     -397.1015723595 steps=  882 RMS= 0.85553E-03 Markov E=    -407.5718825     t=   576901.7
Qu     139810 E=     -399.7083060690 steps=  322 RMS= 0.89328E-03 Markov E=    -407.5718825     t=   576902.6
Qu     139811 E=     -399.7083285748 steps=  477 RMS= 0.96266E-03 Markov E=    -407.5718825     t=   576904.2
Qu     139812 E=     -407.5718992973 steps=  433 RMS= 0.86432E-03 Markov E=    -407.5718825     t=   576905.5
Qu     139813 E=     -405.2926508054 steps=  646 RMS= 0.92330E-03 Markov E=    -407.5718993     t=   576908.1
Qu     139814 E=     -407.5718797413 steps=  386 RMS= 0.98137E-03 Markov E=    -407.5718993     t=   576909.2
Qu     139815 E=     -407.5718689035 steps=  469 RMS= 0.96492E-03 Markov E=    -407.5718797     t=   576910.7
Qu     139816 E=     -407.5718702866 steps=  432 RMS= 0.92481E-03 Markov E=    -407.5718689     t=   576912.1
Qu     139817 E=     2965.5233145013 steps=  484 RMS= 0.92039E-03 Markov E=    -407.5718703     t=   576913.8
Qu     139818 E=     -392.4755163798 steps=  686 RMS= 0.80650E-03 Markov E=    -407.5718703     t=   576916.4
Qu     139819 E=     2972.4817411153 steps=  670 RMS= 0.90141E-03 Markov E=    -407.5718703     t=   576919.1
Qu     139820 E=     -407.5718860277 steps=  449 RMS= 0.90551E-03 Markov E=    -407.5718703     t=   576920.5
Qu     139821 E=     -391.3276596338 steps=  647 RMS= 0.75954E-03 Markov E=    -407.5718860     t=   576923.0
Qu     139822 E=     -407.5718069638 steps=  307 RMS= 0.81121E-03 Markov E=    -407.5718860     t=   576923.8
Qu     139823 E=     -399.9407626746 steps=  393 RMS= 0.93626E-03 Markov E=    -407.5718070     t=   576925.0
Qu     139824 E=     -399.9407484415 steps=  732 RMS= 0.92276E-03 Markov E=    -407.5718070     t=   576928.0
Qu     139825 E=     -399.7082716416 steps=  392 RMS= 0.87360E-03 Markov E=    -407.5718070     t=   576929.1
Qu     139826 E=     -399.9407712796 steps=  500 RMS= 0.91761E-03 Markov E=    -407.5718070     t=   576930.8
Qu     139827 E=     -399.7083413869 steps=  469 RMS= 0.78052E-03 Markov E=    -407.5718070     t=   576932.4
Qu     139828 E=     -370.1211973666 steps=  981 RMS= 0.75615E-03 Markov E=    -407.5718070     t=   576936.8
Qu     139829 E=     -400.0409915543 steps=  687 RMS= 0.99707E-03 Markov E=    -407.5718070     t=   576939.5
Qu     139830 E=     -391.0178302281 steps=  686 RMS= 0.95540E-03 Markov E=    -407.5718070     t=   576942.3
Qu     139831 E=     -407.5718559461 steps=  345 RMS= 0.97958E-03 Markov E=    -407.5718070     t=   576943.2
Qu     139832 E=     -405.2925879753 steps=  541 RMS= 0.91598E-03 Markov E=    -407.5718559     t=   576945.2
Qu     139833 E=     -391.8800184679 steps=  661 RMS= 0.99753E-03 Markov E=    -407.5718559     t=   576947.8
Qu     139834 E=     -392.4748914880 steps=  617 RMS= 0.74843E-03 Markov E=    -407.5718559     t=   576950.1
Qu     139835 E=     -389.7672932488 steps=  547 RMS= 0.74605E-03 Markov E=    -407.5718559     t=   576952.1
Qu     139836 E=     -407.5719017595 steps=  389 RMS= 0.96531E-03 Markov E=    -407.5718559     t=   576953.2
Qu     139837 E=     -391.9818546525 steps=  560 RMS= 0.92931E-03 Markov E=    -407.5719018     t=   576955.3
Qu     139838 E=     -399.9407728138 steps=  405 RMS= 0.97486E-03 Markov E=    -407.5719018     t=   576956.5
Qu     139839 E=     -399.7083209333 steps=  443 RMS= 0.90356E-03 Markov E=    -407.5719018     t=   576957.9
Qu     139840 E=     -399.7083310610 steps=  617 RMS= 0.90162E-03 Markov E=    -407.5719018     t=   576960.2
Qu     139841 E=     -399.9407998736 steps=  410 RMS= 0.68288E-03 Markov E=    -407.5719018     t=   576961.5
Qu     139842 E=     -405.2729708802 steps=  400 RMS= 0.70167E-03 Markov E=    -407.5719018     t=   576962.7
WARNING - Quench  139843  did not converge
Qu     139843 E=   966984.4447441739 steps=10000 RMS= 0.77331     Markov E=    -407.5719018     t=   577018.4
Qu     139844 E=     -398.3544904712 steps=  728 RMS= 0.88262E-03 Markov E=    -407.5719018     t=   577021.4
Qu     139845 E=     -407.5718900925 steps=  416 RMS= 0.98576E-03 Markov E=    -407.5719018     t=   577022.7
Qu     139846 E=     -405.3094226327 steps=  780 RMS= 0.88824E-03 Markov E=    -407.5718901     t=   577026.0
Qu     139847 E=     -407.5718590266 steps=  347 RMS= 0.91745E-03 Markov E=    -407.5718901     t=   577027.0
Qu     139848 E=     -409.9938289261 steps=  471 RMS= 0.65170E-03 Markov E=    -407.5718590     t=   577028.6
Qu     139849 E=     -395.6402169155 steps=  547 RMS= 0.76934E-03 Markov E=    -409.9938289     t=   577030.5
Qu     139850 E=     -405.2979539599 steps=  508 RMS= 0.88009E-03 Markov E=    -409.9938289     t=   577032.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     139851 E=     -403.0547057218 steps=  924 RMS= 0.77801E-03 Markov E=    -409.9938289     t=   577036.3
Qu     139852 E=     -398.8229746853 steps=  836 RMS= 0.92271E-03 Markov E=    -409.9938289     t=   577039.9
Qu     139853 E=     -396.9253340003 steps=  784 RMS= 0.65024E-03 Markov E=    -409.9938289     t=   577043.2
Qu     139854 E=     -397.7433934573 steps=  633 RMS= 0.71043E-03 Markov E=    -409.9938289     t=   577045.7
Qu     139855 E=     -405.2926666572 steps=  539 RMS= 0.63627E-03 Markov E=    -409.9938289     t=   577047.6
Qu     139856 E=     -381.7930188418 steps=  549 RMS= 0.92250E-03 Markov E=    -409.9938289     t=   577049.6
Qu     139857 E=     -409.9938133029 steps=  342 RMS= 0.95381E-03 Markov E=    -409.9938289     t=   577050.6
Qu     139858 E=     -398.6892830806 steps=  746 RMS= 0.99077E-03 Markov E=    -409.9938133     t=   577053.7
Qu     139859 E=     -409.9938277911 steps=  446 RMS= 0.86872E-03 Markov E=    -409.9938133     t=   577055.1
Qu     139860 E=     -405.2926735519 steps=  561 RMS= 0.77891E-03 Markov E=    -409.9938278     t=   577057.2
Qu     139861 E=     2107.1575185164 steps=  574 RMS= 0.98049E-03 Markov E=    -409.9938278     t=   577059.3
Qu     139862 E=     -405.3966201230 steps=  753 RMS= 0.99518E-03 Markov E=    -409.9938278     t=   577062.3
Qu     139863 E=     -409.9938259661 steps=  278 RMS= 0.81982E-03 Markov E=    -409.9938278     t=   577063.1
Qu     139864 E=     -409.9938112486 steps=  415 RMS= 0.74798E-03 Markov E=    -409.9938260     t=   577064.4
Qu     139865 E=     -394.1955246602 steps=  482 RMS= 0.91494E-03 Markov E=    -409.9938112     t=   577066.0
WARNING - Quench  139866  did not converge
Qu     139866 E=  1971333.4466788400 steps=10000 RMS= 0.18018     Markov E=    -409.9938112     t=   577121.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  139867  did not converge
Qu     139867 E=  1687976.8633310250 steps= 6885 RMS= 0.22742E-01 Markov E=    -409.9938112     t=   577160.4
Qu     139868 E=     -390.8406735681 steps=  690 RMS= 0.91806E-03 Markov E=    -409.9938112     t=   577163.2
Qu     139869 E=     -405.2926695716 steps=  432 RMS= 0.88226E-03 Markov E=    -409.9938112     t=   577164.6
Qu     139870 E=     -405.2926390777 steps=  451 RMS= 0.97345E-03 Markov E=    -409.9938112     t=   577166.1
Qu     139871 E=     2092.6857152980 steps=  801 RMS= 0.51368E-03 Markov E=    -409.9938112     t=   577169.5
Qu     139872 E=     -399.5759046104 steps=  433 RMS= 0.93275E-03 Markov E=    -409.9938112     t=   577170.9
Qu     139873 E=     -376.7901131848 steps=  467 RMS= 0.75006E-03 Markov E=    -409.9938112     t=   577172.5
Qu     139874 E=     -389.3589272866 steps=  653 RMS= 0.89046E-03 Markov E=    -409.9938112     t=   577175.1
Qu     139875 E=     -404.7236133727 steps=  507 RMS= 0.92741E-03 Markov E=    -409.9938112     t=   577176.8
Qu     139876 E=     -409.9938126267 steps=  338 RMS= 0.92025E-03 Markov E=    -409.9938112     t=   577177.8
Qu     139877 E=     -410.0401670918 steps=  799 RMS= 0.43390E-03 Markov E=    -409.9938126     t=   577181.1
Qu     139878 E=     -390.8887837231 steps=  524 RMS= 0.88896E-03 Markov E=    -410.0401671     t=   577182.9
Qu     139879 E=     -409.9937822952 steps=  307 RMS= 0.96291E-03 Markov E=    -410.0401671     t=   577183.7
Qu     139880 E=     -409.9937923907 steps=  331 RMS= 0.96943E-03 Markov E=    -409.9937823     t=   577184.7
Qu     139881 E=     -409.9938241232 steps=  532 RMS= 0.86533E-03 Markov E=    -409.9937924     t=   577186.5
Qu     139882 E=     -405.2926193918 steps=  658 RMS= 0.83888E-03 Markov E=    -409.9938241     t=   577189.1
Qu     139883 E=     -397.7433999326 steps=  411 RMS= 0.99616E-03 Markov E=    -409.9938241     t=   577190.3
Qu     139884 E=     -387.5686292424 steps=  473 RMS= 0.99331E-03 Markov E=    -409.9938241     t=   577191.9
Qu     139885 E=     -401.8047794888 steps=  495 RMS= 0.96423E-03 Markov E=    -409.9938241     t=   577193.6
Qu     139886 E=     -395.3470273518 steps=  494 RMS= 0.83707E-03 Markov E=    -409.9938241     t=   577195.3
Qu     139887 E=     -405.2926602620 steps=  435 RMS= 0.95235E-03 Markov E=    -409.9938241     t=   577196.7
Qu     139888 E=     -397.7434252632 steps=  694 RMS= 0.90268E-03 Markov E=    -409.9938241     t=   577199.4
Qu     139889 E=     -409.9937971328 steps=  306 RMS= 0.84491E-03 Markov E=    -409.9938241     t=   577200.3
Qu     139890 E=     -405.2926625475 steps=  463 RMS= 0.90840E-03 Markov E=    -409.9937971     t=   577201.8
Qu     139891 E=     -405.2949088946 steps=  694 RMS= 0.98754E-03 Markov E=    -409.9937971     t=   577204.5
Qu     139892 E=     -409.9937764457 steps=  345 RMS= 0.87089E-03 Markov E=    -409.9937971     t=   577205.5
Qu     139893 E=     -390.7142274850 steps= 1074 RMS= 0.90076E-03 Markov E=    -409.9937764     t=   577210.3
Qu     139894 E=     -405.2926770585 steps=  453 RMS= 0.79454E-03 Markov E=    -409.9937764     t=   577211.8
Qu     139895 E=     -399.7082888041 steps=  543 RMS= 0.80397E-03 Markov E=    -409.9937764     t=   577213.7
Qu     139896 E=     -402.8140616369 steps=  708 RMS= 0.82545E-03 Markov E=    -409.9937764     t=   577216.6
Qu     139897 E=     -410.0271338897 steps=  783 RMS= 0.83290E-03 Markov E=    -409.9937764     t=   577219.8
Qu     139898 E=     -405.2927388613 steps=  586 RMS= 0.97758E-03 Markov E=    -410.0271339     t=   577221.9
Qu     139899 E=     -407.5744846461 steps=  535 RMS= 0.87536E-03 Markov E=    -410.0271339     t=   577223.8
Qu     139900 E=     -383.8124071369 steps=  827 RMS= 0.81411E-03 Markov E=    -410.0271339     t=   577227.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     139901 E=     -389.0202722603 steps=  722 RMS= 0.88659E-03 Markov E=    -410.0271339     t=   577230.0
Qu     139902 E=     -409.9938132487 steps=  341 RMS= 0.97611E-03 Markov E=    -410.0271339     t=   577231.0
Qu     139903 E=     -407.8324727115 steps=  393 RMS= 0.63445E-03 Markov E=    -409.9938132     t=   577232.2
Qu     139904 E=     -402.6227692365 steps=  794 RMS= 0.61537E-03 Markov E=    -409.9938132     t=   577235.5
Qu     139905 E=     -399.9407864228 steps=  675 RMS= 0.73881E-03 Markov E=    -409.9938132     t=   577238.1
Qu     139906 E=     -395.9690695976 steps=  598 RMS= 0.79536E-03 Markov E=    -409.9938132     t=   577240.4
Qu     139907 E=     -400.0864885218 steps=  449 RMS= 0.85462E-03 Markov E=    -409.9938132     t=   577241.8
Qu     139908 E=     -409.9938220480 steps=  361 RMS= 0.94235E-03 Markov E=    -409.9938132     t=   577242.9
Qu     139909 E=     -394.9686240391 steps=  746 RMS= 0.89265E-03 Markov E=    -409.9938220     t=   577245.9
Qu     139910 E=     -409.9938099219 steps=  429 RMS= 0.87621E-03 Markov E=    -409.9938220     t=   577247.3
Qu     139911 E=     -396.9253144676 steps=  496 RMS= 0.99902E-03 Markov E=    -409.9938099     t=   577248.9
Qu     139912 E=     -397.4677703882 steps=  368 RMS= 0.84755E-03 Markov E=    -409.9938099     t=   577250.0
Qu     139913 E=     -389.8904629712 steps=  833 RMS= 0.99932E-03 Markov E=    -409.9938099     t=   577253.6
Qu     139914 E=     -405.2492548354 steps=  745 RMS= 0.93412E-03 Markov E=    -409.9938099     t=   577256.7
Qu     139915 E=     -409.9937952662 steps=  317 RMS= 0.94877E-03 Markov E=    -409.9938099     t=   577257.6
Qu     139916 E=     -397.3141311918 steps=  435 RMS= 0.97270E-03 Markov E=    -409.9937953     t=   577259.0
Qu     139917 E=     -409.9938166535 steps=  450 RMS= 0.81090E-03 Markov E=    -409.9937953     t=   577260.5
Qu     139918 E=     -405.2926976727 steps=  427 RMS= 0.90035E-03 Markov E=    -409.9938167     t=   577261.8
Qu     139919 E=     -409.9748519254 steps=  670 RMS= 0.99100E-03 Markov E=    -409.9938167     t=   577264.2
Qu     139920 E=     -409.9937816653 steps=  321 RMS= 0.95876E-03 Markov E=    -409.9748519     t=   577265.0
Qu     139921 E=     -409.9938304144 steps=  344 RMS= 0.90428E-03 Markov E=    -409.9937817     t=   577266.0
Qu     139922 E=     -390.7795482821 steps=  461 RMS= 0.86368E-03 Markov E=    -409.9938304     t=   577267.6
Qu     139923 E=     -387.2041472007 steps=  781 RMS= 0.89080E-03 Markov E=    -409.9938304     t=   577270.8
Qu     139924 E=     -405.2926422533 steps=  563 RMS= 0.98044E-03 Markov E=    -409.9938304     t=   577272.9
Qu     139925 E=     -409.9938126390 steps=  357 RMS= 0.97409E-03 Markov E=    -409.9938304     t=   577274.0
Qu     139926 E=     -405.9675477203 steps=  495 RMS= 0.80162E-03 Markov E=    -409.9938126     t=   577275.7
Qu     139927 E=     -395.7710212118 steps=  500 RMS= 0.87211E-03 Markov E=    -409.9938126     t=   577277.4
Qu     139928 E=     -385.5492429017 steps=  598 RMS= 0.95298E-03 Markov E=    -409.9938126     t=   577279.8
Qu     139929 E=     -409.9938206090 steps=  421 RMS= 0.83344E-03 Markov E=    -409.9938126     t=   577281.1
Qu     139930 E=     -394.7368633550 steps=  675 RMS= 0.93520E-03 Markov E=    -409.9938206     t=   577283.8
Qu     139931 E=     -404.4392830101 steps=  381 RMS= 0.98258E-03 Markov E=    -409.9938206     t=   577285.0
Qu     139932 E=     -405.2925928510 steps=  517 RMS= 0.99985E-03 Markov E=    -409.9938206     t=   577286.8
Qu     139933 E=     -405.2926352765 steps=  604 RMS= 0.97755E-03 Markov E=    -409.9938206     t=   577289.1
Qu     139934 E=     -397.4005047954 steps=  682 RMS= 0.94428E-03 Markov E=    -409.9938206     t=   577291.9
Qu     139935 E=     -390.3599873268 steps=  682 RMS= 0.95027E-03 Markov E=    -409.9938206     t=   577294.7
Qu     139936 E=     -397.7433875526 steps=  391 RMS= 0.95377E-03 Markov E=    -409.9938206     t=   577295.9
Qu     139937 E=     -405.2926832969 steps=  489 RMS= 0.83699E-03 Markov E=    -409.9938206     t=   577297.6
Qu     139938 E=     -405.2926305998 steps=  649 RMS= 0.86804E-03 Markov E=    -409.9938206     t=   577300.2
Qu     139939 E=     -409.9938190706 steps=  359 RMS= 0.93161E-03 Markov E=    -409.9938206     t=   577301.2
Qu     139940 E=     -397.7433988160 steps=  470 RMS= 0.91733E-03 Markov E=    -409.9938191     t=   577302.8
Qu     139941 E=     -409.9938943806 steps=  587 RMS= 0.79816E-03 Markov E=    -409.9938191     t=   577305.0
Qu     139942 E=     -399.3958877549 steps=  450 RMS= 0.98312E-03 Markov E=    -409.9938944     t=   577306.5
Qu     139943 E=     -409.9937752699 steps=  417 RMS= 0.92064E-03 Markov E=    -409.9938944     t=   577307.8
Qu     139944 E=     -399.5759565281 steps=  530 RMS= 0.80826E-03 Markov E=    -409.9937753     t=   577309.7
Qu     139945 E=     -409.9937478709 steps=  310 RMS= 0.90297E-03 Markov E=    -409.9937753     t=   577310.5
Qu     139946 E=     -409.9938362403 steps=  344 RMS= 0.79579E-03 Markov E=    -409.9937479     t=   577311.5
Qu     139947 E=     -402.6121079512 steps=  542 RMS= 0.86880E-03 Markov E=    -409.9938362     t=   577313.5
Qu     139948 E=     -409.9938122670 steps=  322 RMS= 0.81046E-03 Markov E=    -409.9938362     t=   577314.4
Qu     139949 E=     -382.0837936080 steps=  788 RMS= 0.77099E-03 Markov E=    -409.9938123     t=   577317.6
Qu     139950 E=     -405.2926747501 steps=  483 RMS= 0.75967E-03 Markov E=    -409.9938123     t=   577319.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     139951 E=     -405.2925861544 steps=  477 RMS= 0.92182E-03 Markov E=    -409.9938123     t=   577320.9
Qu     139952 E=     -380.5039877942 steps=  648 RMS= 0.98095E-03 Markov E=    -409.9938123     t=   577323.5
Qu     139953 E=     -409.9937894001 steps=  324 RMS= 0.93830E-03 Markov E=    -409.9938123     t=   577324.4
Qu     139954 E=     -405.2928154956 steps=  635 RMS= 0.95990E-03 Markov E=    -409.9937894     t=   577326.8
Qu     139955 E=     -403.4186186540 steps=  384 RMS= 0.83412E-03 Markov E=    -409.9937894     t=   577328.0
Qu     139956 E=     -405.2926625241 steps=  475 RMS= 0.97004E-03 Markov E=    -409.9937894     t=   577329.6
Qu     139957 E=     -384.5651840080 steps=  546 RMS= 0.86815E-03 Markov E=    -409.9937894     t=   577331.5
Qu     139958 E=     -409.9938199346 steps=  382 RMS= 0.88922E-03 Markov E=    -409.9937894     t=   577332.7
Qu     139959 E=     -409.9938099369 steps=  438 RMS= 0.93512E-03 Markov E=    -409.9938199     t=   577334.1
Qu     139960 E=     -409.9937922325 steps=  329 RMS= 0.96111E-03 Markov E=    -409.9938099     t=   577335.0
Qu     139961 E=     -402.6121032046 steps=  910 RMS= 0.83649E-03 Markov E=    -409.9937922     t=   577339.0
Qu     139962 E=     -399.9407795363 steps=  393 RMS= 0.97936E-03 Markov E=    -409.9937922     t=   577340.2
Qu     139963 E=     -409.9938328628 steps=  379 RMS= 0.99276E-03 Markov E=    -409.9937922     t=   577341.3
Qu     139964 E=     -399.4414628739 steps=  820 RMS= 0.76527E-03 Markov E=    -409.9938329     t=   577344.7
Qu     139965 E=     -405.2926448324 steps=  426 RMS= 0.92424E-03 Markov E=    -409.9938329     t=   577346.1
Qu     139966 E=     -359.1301008317 steps=  749 RMS= 0.99607E-03 Markov E=    -409.9938329     t=   577349.1
Qu     139967 E=     -405.2926612766 steps=  442 RMS= 0.69495E-03 Markov E=    -409.9938329     t=   577350.5
Qu     139968 E=     -405.2926822559 steps=  557 RMS= 0.71658E-03 Markov E=    -409.9938329     t=   577352.6
Qu     139969 E=     -405.2926870614 steps=  502 RMS= 0.54307E-03 Markov E=    -409.9938329     t=   577354.1
Qu     139970 E=     -405.2926737687 steps=  624 RMS= 0.96997E-03 Markov E=    -409.9938329     t=   577356.6
Qu     139971 E=     -388.6116188715 steps=  722 RMS= 0.72769E-03 Markov E=    -409.9938329     t=   577359.5
WARNING - Quench  139972  did not converge
Qu     139972 E=   966995.7607853961 steps=10000 RMS=  1.0216     Markov E=    -409.9938329     t=   577412.1
Qu     139973 E=     -405.2926375850 steps=  457 RMS= 0.75652E-03 Markov E=    -409.9938329     t=   577413.6
Qu     139974 E=     -401.7722287967 steps=  390 RMS= 0.83982E-03 Markov E=    -409.9938329     t=   577414.8
Qu     139975 E=     -409.9938207138 steps=  406 RMS= 0.68652E-03 Markov E=    -409.9938329     t=   577416.1
Qu     139976 E=     -401.7897483701 steps=  422 RMS= 0.96127E-03 Markov E=    -409.9938207     t=   577417.4
Qu     139977 E=     -405.2926819962 steps=  501 RMS= 0.85402E-03 Markov E=    -409.9938207     t=   577419.2
Qu     139978 E=     -409.1004569379 steps=  663 RMS= 0.97996E-03 Markov E=    -409.9938207     t=   577421.8
Qu     139979 E=     -401.7898183071 steps=  649 RMS= 0.85113E-03 Markov E=    -409.9938207     t=   577424.4
Qu     139980 E=     -409.9938247534 steps=  327 RMS= 0.82101E-03 Markov E=    -409.9938207     t=   577425.3
Qu     139981 E=     -407.5718955561 steps=  418 RMS= 0.98626E-03 Markov E=    -409.9938248     t=   577426.7
Qu     139982 E=     -405.2926485145 steps=  511 RMS= 0.88435E-03 Markov E=    -409.9938248     t=   577428.4
Qu     139983 E=     -409.9938069231 steps=  377 RMS= 0.97279E-03 Markov E=    -409.9938248     t=   577429.6
Qu     139984 E=     -407.5718930025 steps=  520 RMS= 0.99378E-03 Markov E=    -409.9938069     t=   577431.4
Qu     139985 E=     -405.2915512944 steps=  649 RMS= 0.89676E-03 Markov E=    -409.9938069     t=   577433.9
Qu     139986 E=     -405.2926354150 steps=  400 RMS= 0.90569E-03 Markov E=    -409.9938069     t=   577435.2
Qu     139987 E=     -409.9938111101 steps=  447 RMS= 0.89835E-03 Markov E=    -409.9938069     t=   577436.6
Qu     139988 E=     -398.2843242230 steps=  689 RMS= 0.90028E-03 Markov E=    -409.9938111     t=   577439.4
Qu     139989 E=     -404.6358918328 steps=  485 RMS= 0.94707E-03 Markov E=    -409.9938111     t=   577441.0
Qu     139990 E=     -386.0843155189 steps= 1107 RMS= 0.88553E-03 Markov E=    -409.9938111     t=   577445.4
Qu     139991 E=     -409.9937901050 steps=  611 RMS= 0.90914E-03 Markov E=    -409.9938111     t=   577447.4
Qu     139992 E=     -405.2979737228 steps=  514 RMS= 0.63084E-03 Markov E=    -409.9937901     t=   577449.0
Qu     139993 E=     -405.2979647815 steps=  451 RMS= 0.94955E-03 Markov E=    -409.9937901     t=   577450.3
Qu     139994 E=     -405.2926918064 steps=  589 RMS= 0.74806E-03 Markov E=    -409.9937901     t=   577452.2
Qu     139995 E=     -405.2926889766 steps=  651 RMS= 0.77363E-03 Markov E=    -409.9937901     t=   577454.4
Qu     139996 E=     -387.6742993008 steps=  687 RMS= 0.97568E-03 Markov E=    -409.9937901     t=   577456.7
Qu     139997 E=     -409.9938282916 steps=  574 RMS= 0.79634E-03 Markov E=    -409.9937901     t=   577458.6
Qu     139998 E=     -405.2926772801 steps=  457 RMS= 0.74826E-03 Markov E=    -409.9938283     t=   577459.9
Qu     139999 E=     -409.9938025430 steps=  362 RMS= 0.95488E-03 Markov E=    -409.9938283     t=   577460.9
Qu     140000 E=     -397.3141189753 steps=  408 RMS= 0.95350E-03 Markov E=    -409.9938025     t=   577462.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     140001 E=     -403.4186367044 steps=  417 RMS= 0.94339E-03 Markov E=    -409.9938025     t=   577463.2
WARNING - Quench  140002  did not converge
Qu     140002 E=  1466573.6427558010 steps=10000 RMS=  1.6896     Markov E=    -409.9938025     t=   577507.2
Qu     140003 E=     -409.9938056238 steps=  359 RMS= 0.85994E-03 Markov E=    -409.9938025     t=   577508.2
Qu     140004 E=     -397.7433588933 steps=  361 RMS= 0.93273E-03 Markov E=    -409.9938056     t=   577509.2
Qu     140005 E=     -409.9938033760 steps=  376 RMS= 0.93352E-03 Markov E=    -409.9938056     t=   577510.2
Qu     140006 E=     -405.2991900423 steps=  714 RMS= 0.84609E-03 Markov E=    -409.9938034     t=   577512.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140007  did not converge
Qu     140007 E=   557868.2643430132 steps= 5309 RMS= 0.16672E-01 Markov E=    -409.9938034     t=   577536.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140008  did not converge
Qu     140008 E=   390541.0368332789 steps= 6084 RMS= 0.83082E-02 Markov E=    -409.9938034     t=   577563.1
Qu     140009 E=     -409.9938071133 steps=  338 RMS= 0.80344E-03 Markov E=    -409.9938034     t=   577564.0
Qu     140010 E=     -409.9938161409 steps=  489 RMS= 0.83922E-03 Markov E=    -409.9938071     t=   577565.5
Qu     140011 E=     -409.3532074259 steps=  629 RMS= 0.86582E-03 Markov E=    -409.9938161     t=   577567.6
Qu     140012 E=     -409.3531572173 steps=  521 RMS= 0.77749E-03 Markov E=    -409.3532074     t=   577569.2
Qu     140013 E=     -389.4803183158 steps=  507 RMS= 0.96089E-03 Markov E=    -409.3531572     t=   577570.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140014  did not converge
Qu     140014 E=   557870.9625176423 steps= 5784 RMS= 0.10233E-01 Markov E=    -409.3531572     t=   577596.6
Qu     140015 E=     -396.6609907119 steps= 1027 RMS= 0.87207E-03 Markov E=    -409.3531572     t=   577600.5
Qu     140016 E=     -404.6061493610 steps=  464 RMS= 0.93541E-03 Markov E=    -409.3531572     t=   577601.9
Qu     140017 E=     2976.8474564815 steps=  808 RMS= 0.83527E-03 Markov E=    -409.3531572     t=   577604.7
Qu     140018 E=     -398.1581620479 steps=  492 RMS= 0.87006E-03 Markov E=    -409.3531572     t=   577606.2
Qu     140019 E=     -404.5960607596 steps=  451 RMS= 0.95714E-03 Markov E=    -409.3531572     t=   577607.5
Qu     140020 E=     -390.0409654554 steps=  735 RMS= 0.96695E-03 Markov E=    -409.3531572     t=   577610.1
Qu     140021 E=     -395.5630362021 steps=  573 RMS= 0.99293E-03 Markov E=    -409.3531572     t=   577612.0
Qu     140022 E=     -404.5961348545 steps=  705 RMS= 0.61671E-03 Markov E=    -409.3531572     t=   577614.4
Qu     140023 E=     -409.3532054963 steps=  455 RMS= 0.76556E-03 Markov E=    -409.3531572     t=   577615.8
Qu     140024 E=     -404.6090805603 steps=  702 RMS= 0.87763E-03 Markov E=    -409.3532055     t=   577618.1
Qu     140025 E=     -409.3531767490 steps=  321 RMS= 0.86390E-03 Markov E=    -409.3532055     t=   577619.0
Qu     140026 E=     -407.1751579112 steps=  460 RMS= 0.98330E-03 Markov E=    -409.3531767     t=   577620.3
Qu     140027 E=     -402.3329615338 steps=  503 RMS= 0.79166E-03 Markov E=    -409.3531767     t=   577621.8
Qu     140028 E=     -409.3532035864 steps=  372 RMS= 0.80043E-03 Markov E=    -409.3531767     t=   577622.8
Qu     140029 E=     -404.5960873489 steps=  402 RMS= 0.99874E-03 Markov E=    -409.3532036     t=   577624.1
WARNING - Quench  140030  did not converge
Qu     140030 E=  1029131.9218698930 steps=10000 RMS= 0.78527     Markov E=    -409.3532036     t=   577677.8
Qu     140031 E=     -404.5123173858 steps=  798 RMS= 0.91878E-03 Markov E=    -409.3532036     t=   577680.5
Qu     140032 E=     -404.6061743693 steps=  471 RMS= 0.95733E-03 Markov E=    -409.3532036     t=   577681.9
Qu     140033 E=     -394.8508636536 steps=  552 RMS= 0.95438E-03 Markov E=    -409.3532036     t=   577683.6
Qu     140034 E=     -409.2506760232 steps=  445 RMS= 0.57180E-03 Markov E=    -409.3532036     t=   577684.9
Qu     140035 E=     -408.0525932765 steps=  432 RMS= 0.78753E-03 Markov E=    -409.2506760     t=   577686.1
Qu     140036 E=     -405.4986020807 steps=  542 RMS= 0.95461E-03 Markov E=    -408.0525933     t=   577687.8
Qu     140037 E=     -402.8611555710 steps=  436 RMS= 0.93891E-03 Markov E=    -408.0525933     t=   577689.1
Qu     140038 E=     -399.1208357745 steps=  597 RMS= 0.98323E-03 Markov E=    -408.0525933     t=   577691.0
Qu     140039 E=     -408.0526011491 steps=  694 RMS= 0.47168E-03 Markov E=    -408.0525933     t=   577693.4
Qu     140040 E=     -404.6098884808 steps=  513 RMS= 0.92863E-03 Markov E=    -408.0526011     t=   577695.0
Qu     140041 E=     -404.6099101516 steps=  505 RMS= 0.91410E-03 Markov E=    -404.6098885     t=   577696.5
Qu     140042 E=     -394.4459685033 steps=  837 RMS= 0.88664E-03 Markov E=    -404.6099102     t=   577699.5
Qu     140043 E=     -402.8610193972 steps=  402 RMS= 0.86008E-03 Markov E=    -404.6099102     t=   577700.6
Qu     140044 E=     -386.7433399940 steps=  678 RMS= 0.85544E-03 Markov E=    -404.6099102     t=   577702.9
Qu     140045 E=     -408.2102836423 steps=  537 RMS= 0.96750E-03 Markov E=    -404.6099102     t=   577704.6
Qu     140046 E=     -404.6569243820 steps=  598 RMS= 0.92346E-03 Markov E=    -408.2102836     t=   577706.6
Qu     140047 E=     -404.6569252313 steps=  370 RMS= 0.87406E-03 Markov E=    -404.6569244     t=   577707.6
Qu     140048 E=     -404.6568995407 steps=  320 RMS= 0.91146E-03 Markov E=    -404.6569252     t=   577708.4
Qu     140049 E=     -404.6569326419 steps=  589 RMS= 0.76793E-03 Markov E=    -404.6568995     t=   577710.4
Qu     140050 E=     -404.6569313855 steps=  714 RMS= 0.83068E-03 Markov E=    -404.6569326     t=   577712.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140051  did not converge
Qu     140051 E=     3285.5918896926 steps=  988 RMS= 0.30680E-01 Markov E=    -404.6569314     t=   577717.3
Qu     140052 E=     -401.9612187270 steps=  529 RMS= 0.99195E-03 Markov E=    -404.6569314     t=   577719.2
Qu     140053 E=     -401.9635664656 steps=  494 RMS= 0.98127E-03 Markov E=    -401.9612187     t=   577720.9
Qu     140054 E=     -401.9612042233 steps=  374 RMS= 0.78134E-03 Markov E=    -401.9635665     t=   577722.1
Qu     140055 E=     -409.3532151155 steps=  441 RMS= 0.95324E-03 Markov E=    -401.9612042     t=   577723.5
Qu     140056 E=     -409.9938870537 steps=  543 RMS= 0.93990E-03 Markov E=    -409.3532151     t=   577725.5
Qu     140057 E=     -399.7617751516 steps=  836 RMS= 0.92150E-03 Markov E=    -409.9938871     t=   577729.1
Qu     140058 E=     -409.9938194236 steps=  369 RMS= 0.98729E-03 Markov E=    -409.9938871     t=   577730.2
Qu     140059 E=     -390.9439359853 steps=  795 RMS= 0.62456E-03 Markov E=    -409.9938194     t=   577733.6
Qu     140060 E=     -399.5759410600 steps=  454 RMS= 0.93675E-03 Markov E=    -409.9938194     t=   577735.2
Qu     140061 E=     -409.9937850071 steps=  325 RMS= 0.95618E-03 Markov E=    -409.9938194     t=   577736.1
Qu     140062 E=     -409.9938012723 steps=  389 RMS= 0.90446E-03 Markov E=    -409.9937850     t=   577737.3
Qu     140063 E=     -380.5253404898 steps=  551 RMS= 0.85459E-03 Markov E=    -409.9938013     t=   577739.3
Qu     140064 E=     -397.7434042116 steps=  663 RMS= 0.80533E-03 Markov E=    -409.9938013     t=   577742.0
Qu     140065 E=     -395.3234430186 steps=  634 RMS= 0.93117E-03 Markov E=    -409.9938013     t=   577744.6
Qu     140066 E=     -405.2926779263 steps=  606 RMS= 0.72930E-03 Markov E=    -409.9938013     t=   577746.9
Qu     140067 E=     -409.9938196749 steps=  403 RMS= 0.94585E-03 Markov E=    -409.9938013     t=   577748.2
Qu     140068 E=     -409.9938163956 steps=  488 RMS= 0.90662E-03 Markov E=    -409.9938197     t=   577749.8
Qu     140069 E=     -405.2926620778 steps=  391 RMS= 0.93708E-03 Markov E=    -409.9938164     t=   577751.0
Qu     140070 E=     -405.2926208811 steps=  645 RMS= 0.93481E-03 Markov E=    -409.9938164     t=   577753.5
Qu     140071 E=     -409.6793563591 steps=  496 RMS= 0.75399E-03 Markov E=    -409.9938164     t=   577755.2
Qu     140072 E=     -388.6958935501 steps=  932 RMS= 0.85770E-03 Markov E=    -409.6793564     t=   577759.0
Qu     140073 E=     -407.8535835252 steps=  726 RMS= 0.90068E-03 Markov E=    -409.6793564     t=   577761.5
Qu     140074 E=     -401.1014788681 steps=  498 RMS= 0.93661E-03 Markov E=    -407.8535835     t=   577763.0
Qu     140075 E=     -389.7545614501 steps=  817 RMS= 0.64694E-03 Markov E=    -407.8535835     t=   577765.9
Qu     140076 E=     -402.9136655100 steps=  472 RMS= 0.81444E-03 Markov E=    -407.8535835     t=   577767.2
Qu     140077 E=     -403.0912388324 steps=  372 RMS= 0.97399E-03 Markov E=    -407.8535835     t=   577768.2
Qu     140078 E=     -403.8485615931 steps=  773 RMS= 0.97733E-03 Markov E=    -407.8535835     t=   577770.9
Qu     140079 E=     -407.8535663364 steps=  332 RMS= 0.98555E-03 Markov E=    -407.8535835     t=   577771.8
Qu     140080 E=     -403.8339027907 steps=  410 RMS= 0.90107E-03 Markov E=    -407.8535663     t=   577772.9
Qu     140081 E=     -402.9136621362 steps=  513 RMS= 0.97257E-03 Markov E=    -407.8535663     t=   577774.5
Qu     140082 E=     -407.8535706070 steps=  360 RMS= 0.76347E-03 Markov E=    -407.8535663     t=   577775.4
Qu     140083 E=     -388.0703143408 steps=  562 RMS= 0.94009E-03 Markov E=    -407.8535706     t=   577777.2
Qu     140084 E=     -403.0912950357 steps=  437 RMS= 0.73138E-03 Markov E=    -407.8535706     t=   577778.5
Qu     140085 E=     -403.5071938244 steps=  449 RMS= 0.91957E-03 Markov E=    -407.8535706     t=   577779.8
Qu     140086 E=     -407.8536186805 steps=  798 RMS= 0.82231E-03 Markov E=    -407.8535706     t=   577782.6
Qu     140087 E=     -404.7278422898 steps=  734 RMS= 0.85748E-03 Markov E=    -407.8536187     t=   577785.2
Qu     140088 E=     -394.9776270249 steps=  486 RMS= 0.96993E-03 Markov E=    -407.8536187     t=   577786.6
Qu     140089 E=     -402.9136655518 steps=  445 RMS= 0.77983E-03 Markov E=    -407.8536187     t=   577787.9
Qu     140090 E=     -391.7622301456 steps=  576 RMS= 0.54252E-03 Markov E=    -407.8536187     t=   577789.7
Qu     140091 E=     -394.6120491337 steps=  543 RMS= 0.85568E-03 Markov E=    -407.8536187     t=   577791.4
Qu     140092 E=     -391.2088922857 steps=  526 RMS= 0.79492E-03 Markov E=    -407.8536187     t=   577793.0
Qu     140093 E=     -402.9136657276 steps=  452 RMS= 0.90444E-03 Markov E=    -407.8536187     t=   577794.3
Qu     140094 E=     -403.5072128956 steps=  526 RMS= 0.95099E-03 Markov E=    -407.8536187     t=   577795.9
Qu     140095 E=     -395.1022714733 steps=  399 RMS= 0.96303E-03 Markov E=    -407.8536187     t=   577797.0
Qu     140096 E=     -407.8536001270 steps=  399 RMS= 0.92699E-03 Markov E=    -407.8536187     t=   577798.1
Qu     140097 E=     -402.9136571417 steps=  422 RMS= 0.86822E-03 Markov E=    -407.8536001     t=   577799.3
Qu     140098 E=     -403.0935006438 steps=  689 RMS= 0.98447E-03 Markov E=    -407.8536001     t=   577801.6
Qu     140099 E=     -399.0236151130 steps=  565 RMS= 0.84743E-03 Markov E=    -407.8536001     t=   577803.4
Qu     140100 E=     -405.7249105451 steps=  817 RMS= 0.78675E-03 Markov E=    -407.8536001     t=   577806.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     140101 E=     -391.6062103726 steps=  687 RMS= 0.96565E-03 Markov E=    -405.7249105     t=   577809.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140102  did not converge
Qu     140102 E=   557868.4042227399 steps= 6581 RMS= 0.73615E-02 Markov E=    -405.7249105     t=   577846.8
Qu     140103 E=     -405.7250776903 steps=  628 RMS= 0.75043E-03 Markov E=    -405.7249105     t=   577849.0
Qu     140104 E=     -405.7244301391 steps=  625 RMS= 0.85455E-03 Markov E=    -405.7250777     t=   577851.4
Qu     140105 E=     -404.5121412877 steps=  770 RMS= 0.94762E-03 Markov E=    -405.7244301     t=   577854.6
Qu     140106 E=     -405.7244128348 steps=  389 RMS= 0.89812E-03 Markov E=    -405.7244301     t=   577855.8
Qu     140107 E=     -391.6029531540 steps=  499 RMS= 0.82181E-03 Markov E=    -405.7244128     t=   577857.5
Qu     140108 E=     -405.7244129830 steps=  435 RMS= 0.91153E-03 Markov E=    -405.7244128     t=   577858.9
Qu     140109 E=     -395.0328523003 steps=  454 RMS= 0.87606E-03 Markov E=    -405.7244130     t=   577860.4
Qu     140110 E=     -405.7244167493 steps=  400 RMS= 0.84051E-03 Markov E=    -405.7244130     t=   577861.7
Qu     140111 E=     -405.7244141857 steps=  490 RMS= 0.96610E-03 Markov E=    -405.7244167     t=   577863.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140112  did not converge
Qu     140112 E=   557868.4040514993 steps= 7158 RMS= 0.10376E-01 Markov E=    -405.7244142     t=   577901.4
Qu     140113 E=     -405.7244034074 steps=  522 RMS= 0.91485E-03 Markov E=    -405.7244142     t=   577903.3
Qu     140114 E=     -405.7243919099 steps=  392 RMS= 0.90164E-03 Markov E=    -405.7244034     t=   577904.5
Qu     140115 E=     -390.7344617440 steps=  742 RMS= 0.75126E-03 Markov E=    -405.7243919     t=   577907.6
Qu     140116 E=     -405.7243997950 steps=  597 RMS= 0.84761E-03 Markov E=    -405.7243919     t=   577909.9
Qu     140117 E=     -400.4279516435 steps=  521 RMS= 0.82694E-03 Markov E=    -405.7243998     t=   577911.8
Qu     140118 E=     -395.4449287332 steps=  550 RMS= 0.80780E-03 Markov E=    -405.7243998     t=   577913.8
Qu     140119 E=     -389.9809193305 steps=  707 RMS= 0.73839E-03 Markov E=    -405.7243998     t=   577916.6
Qu     140120 E=     -405.7243898951 steps=  384 RMS= 0.89943E-03 Markov E=    -405.7243998     t=   577917.8
Qu     140121 E=     -405.7244219573 steps=  650 RMS= 0.52426E-03 Markov E=    -405.7243899     t=   577920.0
Qu     140122 E=     -391.8818493507 steps=  703 RMS= 0.85116E-03 Markov E=    -405.7244220     t=   577922.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140123  did not converge
Qu     140123 E=     -375.1396955760 steps=  996 RMS= 0.50197E-01 Markov E=    -405.7244220     t=   577926.1
Qu     140124 E=     3312.4721111448 steps=  514 RMS= 0.88713E-03 Markov E=    -405.7244220     t=   577927.7
Qu     140125 E=     -405.7243042440 steps=  510 RMS= 0.83424E-03 Markov E=    -405.7244220     t=   577929.3
Qu     140126 E=     -405.7243936231 steps=  453 RMS= 0.94716E-03 Markov E=    -405.7243042     t=   577930.6
Qu     140127 E=     -405.7243625797 steps=  453 RMS= 0.81889E-03 Markov E=    -405.7243936     t=   577931.9
Qu     140128 E=     -405.7243906512 steps=  481 RMS= 0.98417E-03 Markov E=    -405.7243626     t=   577933.3
Qu     140129 E=     -405.7281657600 steps=  686 RMS= 0.85169E-03 Markov E=    -405.7243907     t=   577935.6
Qu     140130 E=     -397.1700308449 steps=  581 RMS= 0.90953E-03 Markov E=    -405.7281658     t=   577937.5
Qu     140131 E=     -395.7562106236 steps=  723 RMS= 0.87193E-03 Markov E=    -405.7281658     t=   577940.0
Qu     140132 E=     -405.7279766357 steps=  658 RMS= 0.75077E-03 Markov E=    -405.7281658     t=   577942.7
Qu     140133 E=     -405.7244169000 steps=  430 RMS= 0.85715E-03 Markov E=    -405.7279766     t=   577944.1
Qu     140134 E=     -405.7250321604 steps=  589 RMS= 0.91687E-03 Markov E=    -405.7244169     t=   577946.3
Qu     140135 E=     -405.7243916446 steps=  564 RMS= 0.98903E-03 Markov E=    -405.7250322     t=   577948.5
Qu     140136 E=     -405.7282122361 steps=  509 RMS= 0.93427E-03 Markov E=    -405.7243916     t=   577950.2
Qu     140137 E=     -405.7373389501 steps=  807 RMS= 0.98405E-03 Markov E=    -405.7282122     t=   577953.7
Qu     140138 E=     -405.7244340559 steps=  470 RMS= 0.59985E-03 Markov E=    -405.7373390     t=   577955.3
Qu     140139 E=     -405.7244299416 steps=  401 RMS= 0.79886E-03 Markov E=    -405.7244341     t=   577956.6
Qu     140140 E=     -405.7244176947 steps=  503 RMS= 0.94713E-03 Markov E=    -405.7244299     t=   577958.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140141  did not converge
Qu     140141 E=  1061140.7065083330 steps= 5915 RMS= 0.15637E-01 Markov E=    -405.7244177     t=   577990.3
Qu     140142 E=     -377.8382358968 steps=  749 RMS= 0.98358E-03 Markov E=    -405.7244177     t=   577992.9
Qu     140143 E=     -405.4598863960 steps=  757 RMS= 0.99934E-03 Markov E=    -405.7244177     t=   577995.5
Qu     140144 E=     -405.7243927536 steps=  492 RMS= 0.90221E-03 Markov E=    -405.4598864     t=   577996.9
Qu     140145 E=   147672.0813964108 steps= 4237 RMS= 0.68137E-03 Markov E=    -405.7243928     t=   578015.4
Qu     140146 E=     -405.7244327607 steps=  471 RMS= 0.95880E-03 Markov E=    -405.7243928     t=   578016.8
Qu     140147 E=     -405.7244536178 steps=  681 RMS= 0.90774E-03 Markov E=    -405.7244328     t=   578019.1
Qu     140148 E=     -403.1321521373 steps=  789 RMS= 0.89887E-03 Markov E=    -405.7244536     t=   578021.9
Qu     140149 E=     -409.6793355705 steps=  433 RMS= 0.96268E-03 Markov E=    -405.7244536     t=   578023.2
Qu     140150 E=     -396.6482932680 steps=  581 RMS= 0.97858E-03 Markov E=    -409.6793356     t=   578025.0
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     140151 E=     -396.6483114450 steps=  616 RMS= 0.94268E-03 Markov E=    -409.6793356     t=   578027.0
Qu     140152 E=     -409.6793448065 steps=  405 RMS= 0.74727E-03 Markov E=    -409.6793356     t=   578028.1
Qu     140153 E=     -398.5160208166 steps=  631 RMS= 0.68668E-03 Markov E=    -409.6793448     t=   578030.6
Qu     140154 E=     -409.8724738507 steps=  480 RMS= 0.92725E-03 Markov E=    -409.6793448     t=   578032.3
Qu     140155 E=     -404.7276568840 steps=  497 RMS= 0.95655E-03 Markov E=    -409.8724739     t=   578034.0
Qu     140156 E=     -389.1787913798 steps=  821 RMS= 0.91641E-03 Markov E=    -409.8724739     t=   578037.5
Qu     140157 E=     -400.8848933444 steps=  437 RMS= 0.96540E-03 Markov E=    -409.8724739     t=   578038.9
Qu     140158 E=     -380.6244713977 steps=  739 RMS= 0.81004E-03 Markov E=    -409.8724739     t=   578042.0
Qu     140159 E=     -409.8724603027 steps=  293 RMS= 0.96857E-03 Markov E=    -409.8724739     t=   578042.8
Qu     140160 E=     2978.8016243937 steps=  933 RMS= 0.97976E-03 Markov E=    -409.8724603     t=   578046.9
Qu     140161 E=     -409.8724481381 steps=  279 RMS= 0.97401E-03 Markov E=    -409.8724603     t=   578047.6
Qu     140162 E=     -409.8724969827 steps=  387 RMS= 0.63267E-03 Markov E=    -409.8724481     t=   578048.8
Qu     140163 E=     -385.6857868301 steps=  550 RMS= 0.99288E-03 Markov E=    -409.8724970     t=   578050.8
Qu     140164 E=     -399.0019749359 steps=  635 RMS= 0.97079E-03 Markov E=    -409.8724970     t=   578053.3
Qu     140165 E=     -389.9472981593 steps=  608 RMS= 0.81545E-03 Markov E=    -409.8724970     t=   578055.5
Qu     140166 E=     -409.9938367826 steps=  481 RMS= 0.77117E-03 Markov E=    -409.8724970     t=   578057.2
Qu     140167 E=     -405.2979940711 steps=  535 RMS= 0.87812E-03 Markov E=    -409.9938368     t=   578059.1
Qu     140168 E=     -407.5718969249 steps=  537 RMS= 0.60288E-03 Markov E=    -409.9938368     t=   578061.1
Qu     140169 E=     -408.9656995336 steps=  628 RMS= 0.90999E-03 Markov E=    -409.9938368     t=   578063.6
Qu     140170 E=     -408.9657179513 steps=  707 RMS= 0.94687E-03 Markov E=    -408.9656995     t=   578066.4
Qu     140171 E=     -399.0764036122 steps=  464 RMS= 0.86654E-03 Markov E=    -408.9657180     t=   578068.0
Qu     140172 E=     -405.1143665040 steps=  730 RMS= 0.68018E-03 Markov E=    -408.9657180     t=   578070.9
Qu     140173 E=     -406.0141252546 steps=  505 RMS= 0.83667E-03 Markov E=    -408.9657180     t=   578072.7
WARNING - Quench  140174  did not converge
Qu     140174 E=  1029162.4495679450 steps=10000 RMS= 0.31538     Markov E=    -408.9657180     t=   578125.9
Qu     140175 E=     -405.0890070278 steps=  472 RMS= 0.98785E-03 Markov E=    -408.9657180     t=   578127.5
Qu     140176 E=     -400.5385887076 steps=  410 RMS= 0.84284E-03 Markov E=    -408.9657180     t=   578128.7
Qu     140177 E=     -407.5155594835 steps=  439 RMS= 0.93003E-03 Markov E=    -408.9657180     t=   578130.1
Qu     140178 E=     -405.0891330760 steps=  685 RMS= 0.97944E-03 Markov E=    -407.5155595     t=   578132.9
Qu     140179 E=     -408.9657179697 steps=  468 RMS= 0.98985E-03 Markov E=    -407.5155595     t=   578134.5
Qu     140180 E=     -396.5083334518 steps=  493 RMS= 0.93248E-03 Markov E=    -408.9657180     t=   578136.1
Qu     140181 E=     -408.6839608724 steps=  712 RMS= 0.91036E-03 Markov E=    -408.9657180     t=   578139.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140182  did not converge
Qu     140182 E=  2324484.8403406460 steps= 7521 RMS= 0.77848E-01 Markov E=    -408.6839609     t=   578177.4
Qu     140183 E=     -405.0889907091 steps=  479 RMS= 0.94672E-03 Markov E=    -408.6839609     t=   578178.8
Qu     140184 E=     -387.3841205468 steps=  555 RMS= 0.76365E-03 Markov E=    -408.6839609     t=   578180.5
Qu     140185 E=     -394.6979034389 steps=  495 RMS= 0.96987E-03 Markov E=    -408.6839609     t=   578182.0
Qu     140186 E=     -404.8068501322 steps=  674 RMS= 0.91685E-03 Markov E=    -408.6839609     t=   578184.3
Qu     140187 E=     -395.8628184298 steps=  451 RMS= 0.90115E-03 Markov E=    -408.6839609     t=   578185.5
Qu     140188 E=     -405.0890151724 steps=  436 RMS= 0.85102E-03 Markov E=    -408.6839609     t=   578186.8
Qu     140189 E=     2933.6389965499 steps=  699 RMS= 0.85444E-03 Markov E=    -408.6839609     t=   578189.1
Qu     140190 E=     -408.9657438823 steps=  604 RMS= 0.85949E-03 Markov E=    -408.6839609     t=   578191.1
Qu     140191 E=     -408.4099754966 steps=  459 RMS= 0.86916E-03 Markov E=    -408.9657439     t=   578192.4
Qu     140192 E=     -404.2132476722 steps=  861 RMS= 0.89847E-03 Markov E=    -408.4099755     t=   578195.4
Qu     140193 E=     -372.8554271095 steps=  536 RMS= 0.95546E-03 Markov E=    -408.4099755     t=   578197.1
Qu     140194 E=     -405.0890280414 steps=  642 RMS= 0.92667E-03 Markov E=    -408.4099755     t=   578199.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140195  did not converge
Qu     140195 E=   374101.3250640007 steps= 4814 RMS= 0.40435E-01 Markov E=    -408.4099755     t=   578220.9
Qu     140196 E=     -395.9615747710 steps=  829 RMS= 0.97350E-03 Markov E=    -408.4099755     t=   578224.4
Qu     140197 E=     -404.8159172003 steps=  634 RMS= 0.57434E-03 Markov E=    -408.4099755     t=   578226.9
Qu     140198 E=     -404.3775065520 steps=  444 RMS= 0.87829E-03 Markov E=    -408.4099755     t=   578228.3
Qu     140199 E=     -381.8318371610 steps=  673 RMS= 0.79188E-03 Markov E=    -408.4099755     t=   578231.0
Qu     140200 E=     -391.0325393327 steps=  997 RMS= 0.82516E-03 Markov E=    -408.4099755     t=   578235.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     140201 E=     -405.0889903954 steps=  482 RMS= 0.90965E-03 Markov E=    -408.4099755     t=   578237.2
Qu     140202 E=     -408.4099795742 steps=  396 RMS= 0.96273E-03 Markov E=    -408.4099755     t=   578238.4
Qu     140203 E=     -393.2802396481 steps=  546 RMS= 0.93952E-03 Markov E=    -408.4099796     t=   578240.4
Qu     140204 E=     -390.5351589142 steps=  873 RMS= 0.56732E-03 Markov E=    -408.4099796     t=   578244.1
Qu     140205 E=     -385.7375509088 steps=  457 RMS= 0.77860E-03 Markov E=    -408.4099796     t=   578245.6
Qu     140206 E=     -394.2013473829 steps=  676 RMS= 0.95607E-03 Markov E=    -408.4099796     t=   578248.4
Qu     140207 E=     -404.3775159738 steps=  484 RMS= 0.75087E-03 Markov E=    -408.4099796     t=   578250.0
Qu     140208 E=     -386.4209240859 steps=  585 RMS= 0.87678E-03 Markov E=    -408.4099796     t=   578252.2
Qu     140209 E=     -395.9955070548 steps=  435 RMS= 0.93936E-03 Markov E=    -408.4099796     t=   578253.5
Qu     140210 E=     -397.1401757830 steps=  515 RMS= 0.87289E-03 Markov E=    -408.4099796     t=   578255.1
Qu     140211 E=     -405.0890190797 steps=  579 RMS= 0.83592E-03 Markov E=    -408.4099796     t=   578257.0
Qu     140212 E=     -384.8501509077 steps=  815 RMS= 0.61237E-03 Markov E=    -408.4099796     t=   578259.8
Qu     140213 E=     -400.8473785491 steps=  337 RMS= 0.64581E-03 Markov E=    -408.4099796     t=   578260.7
Qu     140214 E=     -407.5155618545 steps=  439 RMS= 0.88375E-03 Markov E=    -408.4099796     t=   578262.0
Qu     140215 E=     -405.0890214254 steps=  432 RMS= 0.93836E-03 Markov E=    -408.4099796     t=   578263.2
Qu     140216 E=     -405.2153364924 steps=  880 RMS= 0.81311E-03 Markov E=    -408.4099796     t=   578266.3
Qu     140217 E=     -403.6833044982 steps=  967 RMS= 0.91014E-03 Markov E=    -408.4099796     t=   578269.8
Qu     140218 E=     -395.9955208726 steps=  436 RMS= 0.62445E-03 Markov E=    -408.4099796     t=   578271.0
Qu     140219 E=     -398.5800899695 steps=  475 RMS= 0.93669E-03 Markov E=    -408.4099796     t=   578272.4
Qu     140220 E=     -404.9458206367 steps=  915 RMS= 0.43759E-03 Markov E=    -408.4099796     t=   578275.7
Qu     140221 E=     -407.2741346808 steps=  538 RMS= 0.81601E-03 Markov E=    -404.9458206     t=   578277.4
Qu     140222 E=     -399.6551987676 steps=  468 RMS= 0.93483E-03 Markov E=    -407.2741347     t=   578278.7
Qu     140223 E=     -388.6023212162 steps=  723 RMS= 0.98686E-03 Markov E=    -407.2741347     t=   578281.2
Qu     140224 E=     3285.1725063613 steps=  814 RMS= 0.74396E-03 Markov E=    -407.2741347     t=   578284.0
Qu     140225 E=     -398.9604473484 steps=  797 RMS= 0.67523E-03 Markov E=    -407.2741347     t=   578286.7
Qu     140226 E=     -407.2741278307 steps=  396 RMS= 0.97162E-03 Markov E=    -407.2741347     t=   578287.8
Qu     140227 E=     -401.6546302973 steps=  451 RMS= 0.97021E-03 Markov E=    -407.2741278     t=   578289.1
Qu     140228 E=     -400.1950607470 steps=  405 RMS= 0.81137E-03 Markov E=    -407.2741278     t=   578290.2
Qu     140229 E=     -385.0702752928 steps=  648 RMS= 0.65960E-03 Markov E=    -407.2741278     t=   578292.3
Qu     140230 E=     -407.2741084781 steps=  398 RMS= 0.96175E-03 Markov E=    -407.2741278     t=   578293.4
Qu     140231 E=     -400.2203406714 steps=  340 RMS= 0.74857E-03 Markov E=    -407.2741085     t=   578294.3
Qu     140232 E=     -407.2741032280 steps=  352 RMS= 0.76754E-03 Markov E=    -407.2741085     t=   578295.2
Qu     140233 E=     -407.2741302510 steps=  390 RMS= 0.96696E-03 Markov E=    -407.2741032     t=   578296.3
Qu     140234 E=     -383.0938294286 steps=  673 RMS= 0.94982E-03 Markov E=    -407.2741303     t=   578298.5
Qu     140235 E=     -389.9838505131 steps=  524 RMS= 0.95755E-03 Markov E=    -407.2741303     t=   578300.3
Qu     140236 E=     2951.0330334913 steps=  795 RMS= 0.80531E-03 Markov E=    -407.2741303     t=   578303.5
Qu     140237 E=     -386.1142946275 steps=  687 RMS= 0.94941E-03 Markov E=    -407.2741303     t=   578306.2
Qu     140238 E=     3278.9896866055 steps=  780 RMS= 0.96345E-03 Markov E=    -407.2741303     t=   578309.5
Qu     140239 E=     -398.1746694392 steps=  520 RMS= 0.80909E-03 Markov E=    -407.2741303     t=   578311.4
Qu     140240 E=     -401.6546337794 steps=  515 RMS= 0.99430E-03 Markov E=    -407.2741303     t=   578313.1
Qu     140241 E=     -396.4021044436 steps=  497 RMS= 0.94187E-03 Markov E=    -407.2741303     t=   578314.9
Qu     140242 E=     -375.9955752919 steps=  798 RMS= 0.95970E-03 Markov E=    -407.2741303     t=   578318.2
Qu     140243 E=     -400.2203392092 steps=  375 RMS= 0.99974E-03 Markov E=    -407.2741303     t=   578319.3
Qu     140244 E=     -391.3875639605 steps=  793 RMS= 0.59476E-03 Markov E=    -407.2741303     t=   578322.7
Qu     140245 E=     -400.2203531237 steps=  535 RMS= 0.90992E-03 Markov E=    -407.2741303     t=   578324.6
Qu     140246 E=     -386.3061367981 steps=  549 RMS= 0.84418E-03 Markov E=    -407.2741303     t=   578326.7
Qu     140247 E=     3282.2161918805 steps= 1321 RMS= 0.83894E-03 Markov E=    -407.2741303     t=   578332.8
Qu     140248 E=     -397.9546037348 steps=  484 RMS= 0.98297E-03 Markov E=    -407.2741303     t=   578334.5
Qu     140249 E=     -385.3008761620 steps=  805 RMS= 0.75183E-03 Markov E=    -407.2741303     t=   578337.9
Qu     140250 E=     -402.1257382958 steps=  756 RMS= 0.99265E-03 Markov E=    -407.2741303     t=   578341.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     140251 E=     -407.2741156051 steps=  456 RMS= 0.90603E-03 Markov E=    -407.2741303     t=   578342.5
Qu     140252 E=     -371.6105307651 steps=  626 RMS= 0.92527E-03 Markov E=    -407.2741156     t=   578344.6
Qu     140253 E=     -407.2741156350 steps=  455 RMS= 0.71817E-03 Markov E=    -407.2741156     t=   578346.1
Qu     140254 E=     -405.0889537921 steps=  553 RMS= 0.99772E-03 Markov E=    -407.2741156     t=   578348.2
Qu     140255 E=     -401.6546238378 steps=  413 RMS= 0.88002E-03 Markov E=    -407.2741156     t=   578349.4
Qu     140256 E=     -403.0652150492 steps=  367 RMS= 0.97951E-03 Markov E=    -407.2741156     t=   578350.5
Qu     140257 E=     -398.7891038086 steps=  771 RMS= 0.88761E-03 Markov E=    -407.2741156     t=   578353.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140258  did not converge
Qu     140258 E=   390541.9763816351 steps= 6913 RMS= 0.96127E-02 Markov E=    -407.2741156     t=   578391.5
Qu     140259 E=     -397.3186584219 steps=  891 RMS= 0.97066E-03 Markov E=    -407.2741156     t=   578395.3
Qu     140260 E=     -400.2203237875 steps=  417 RMS= 0.98808E-03 Markov E=    -407.2741156     t=   578396.6
Qu     140261 E=     -407.2741164021 steps=  308 RMS= 0.92242E-03 Markov E=    -407.2741156     t=   578397.4
Qu     140262 E=     3330.3614994369 steps= 1191 RMS= 0.76385E-03 Markov E=    -407.2741164     t=   578402.8
Qu     140263 E=     -407.2741191054 steps=  445 RMS= 0.93768E-03 Markov E=    -407.2741164     t=   578404.3
Qu     140264 E=     -401.6648581196 steps=  516 RMS= 0.78460E-03 Markov E=    -407.2741191     t=   578406.1
Qu     140265 E=     -401.6546281977 steps=  353 RMS= 0.94937E-03 Markov E=    -407.2741191     t=   578407.1
Qu     140266 E=     -401.6546100083 steps=  564 RMS= 0.99621E-03 Markov E=    -407.2741191     t=   578409.2
Qu     140267 E=     -401.6648518248 steps=  513 RMS= 0.94124E-03 Markov E=    -407.2741191     t=   578411.0
Qu     140268 E=     -401.6546171571 steps=  377 RMS= 0.97737E-03 Markov E=    -407.2741191     t=   578412.2
Qu     140269 E=     -398.7646988391 steps=  427 RMS= 0.98265E-03 Markov E=    -407.2741191     t=   578413.5
Qu     140270 E=     -395.1677870903 steps=  863 RMS= 0.79099E-03 Markov E=    -407.2741191     t=   578416.9
Qu     140271 E=     -396.9825465251 steps=  474 RMS= 0.94585E-03 Markov E=    -407.2741191     t=   578418.5
Qu     140272 E=   147631.4127071112 steps= 2961 RMS= 0.87222E-03 Markov E=    -407.2741191     t=   578434.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140273  did not converge
Qu     140273 E=   403239.9156198367 steps= 6804 RMS= 0.22289E-02 Markov E=    -407.2741191     t=   578472.0
Qu     140274 E=     -401.7078109490 steps=  785 RMS= 0.88566E-03 Markov E=    -407.2741191     t=   578475.2
Qu     140275 E=     -394.0302104115 steps=  667 RMS= 0.50946E-03 Markov E=    -407.2741191     t=   578477.9
Qu     140276 E=     -376.6978888448 steps=  648 RMS= 0.83053E-03 Markov E=    -407.2741191     t=   578480.5
Qu     140277 E=     -407.2741118782 steps=  337 RMS= 0.78182E-03 Markov E=    -407.2741191     t=   578481.4
Qu     140278 E=     -401.6546157889 steps=  396 RMS= 0.88701E-03 Markov E=    -407.2741119     t=   578482.7
Qu     140279 E=     -407.2741259824 steps=  405 RMS= 0.93542E-03 Markov E=    -407.2741119     t=   578483.9
Qu     140280 E=     -403.3681855863 steps=  426 RMS= 0.91339E-03 Markov E=    -407.2741260     t=   578485.3
Qu     140281 E=     -389.2043153571 steps=  540 RMS= 0.98056E-03 Markov E=    -407.2741260     t=   578487.2
Qu     140282 E=     -407.2741161336 steps=  392 RMS= 0.87070E-03 Markov E=    -407.2741260     t=   578488.4
Qu     140283 E=     -406.0430453521 steps=  357 RMS= 0.97139E-03 Markov E=    -407.2741161     t=   578489.4
Qu     140284 E=     -407.2741178834 steps=  340 RMS= 0.88074E-03 Markov E=    -407.2741161     t=   578490.4
Qu     140285 E=     -391.7744039012 steps=  602 RMS= 0.82372E-03 Markov E=    -407.2741179     t=   578492.6
Qu     140286 E=     -397.9548026998 steps=  577 RMS= 0.90680E-03 Markov E=    -407.2741179     t=   578494.8
Qu     140287 E=     -397.9155700458 steps=  359 RMS= 0.91071E-03 Markov E=    -407.2741179     t=   578495.8
Qu     140288 E=     -407.2741002964 steps=  399 RMS= 0.94768E-03 Markov E=    -407.2741179     t=   578497.0
Qu     140289 E=     -405.0888092119 steps=  566 RMS= 0.83559E-03 Markov E=    -407.2741003     t=   578499.2
Qu     140290 E=     -401.6546205400 steps=  349 RMS= 0.86479E-03 Markov E=    -407.2741003     t=   578500.2
Qu     140291 E=     -382.0785371562 steps=  804 RMS= 0.89152E-03 Markov E=    -407.2741003     t=   578503.5
Qu     140292 E=     -400.7006441128 steps=  954 RMS= 0.78735E-03 Markov E=    -407.2741003     t=   578507.6
Qu     140293 E=     -407.2741084585 steps=  314 RMS= 0.82304E-03 Markov E=    -407.2741003     t=   578508.5
Qu     140294 E=     -398.7733050263 steps=  521 RMS= 0.93715E-03 Markov E=    -407.2741085     t=   578510.3
Qu     140295 E=     -401.6299291840 steps=  737 RMS= 0.90805E-03 Markov E=    -407.2741085     t=   578513.3
Qu     140296 E=     -401.7326795805 steps=  704 RMS= 0.96690E-03 Markov E=    -407.2741085     t=   578516.1
Qu     140297 E=   148937.1407991741 steps= 3877 RMS= 0.99075E-03 Markov E=    -407.2741085     t=   578534.4
Qu     140298 E=     -398.0230625266 steps=  562 RMS= 0.87281E-03 Markov E=    -407.2741085     t=   578536.5
Qu     140299 E=     -401.6546213759 steps=  458 RMS= 0.99542E-03 Markov E=    -407.2741085     t=   578538.1
Qu     140300 E=     2984.7798687204 steps=  892 RMS= 0.72504E-03 Markov E=    -407.2741085     t=   578541.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     140301 E=     -407.2752746919 steps=  675 RMS= 0.97840E-03 Markov E=    -407.2741085     t=   578544.7
Qu     140302 E=     -407.2741291015 steps=  428 RMS= 0.88289E-03 Markov E=    -407.2752747     t=   578546.0
Qu     140303 E=     -401.6546388018 steps=  462 RMS= 0.71512E-03 Markov E=    -407.2741291     t=   578547.6
Qu     140304 E=     -407.2741253823 steps=  455 RMS= 0.84433E-03 Markov E=    -407.2741291     t=   578549.1
Qu     140305 E=     -394.5846497602 steps=  710 RMS= 0.85222E-03 Markov E=    -407.2741254     t=   578552.0
Qu     140306 E=     -398.0208896880 steps=  918 RMS= 0.65398E-03 Markov E=    -407.2741254     t=   578556.2
Qu     140307 E=     3272.7655622876 steps=  712 RMS= 0.97708E-03 Markov E=    -407.2741254     t=   578559.1
Qu     140308 E=     -401.6546136351 steps=  390 RMS= 0.97783E-03 Markov E=    -407.2741254     t=   578560.3
Qu     140309 E=     2083.5262806641 steps=  440 RMS= 0.92216E-03 Markov E=    -407.2741254     t=   578561.7
Qu     140310 E=     -401.6546267272 steps=  410 RMS= 0.65597E-03 Markov E=    -407.2741254     t=   578563.0
Qu     140311 E=     -405.0890139994 steps=  597 RMS= 0.82510E-03 Markov E=    -407.2741254     t=   578565.3
Qu     140312 E=     -405.0953923592 steps=  680 RMS= 0.97693E-03 Markov E=    -405.0890140     t=   578567.9
Qu     140313 E=     -405.0888924735 steps=  321 RMS= 0.81913E-03 Markov E=    -405.0953924     t=   578568.8
Qu     140314 E=     -388.1894390252 steps=  727 RMS= 0.93805E-03 Markov E=    -405.0888925     t=   578571.7
Qu     140315 E=     -405.0890145982 steps=  391 RMS= 0.70227E-03 Markov E=    -405.0888925     t=   578572.9
Qu     140316 E=     -398.9432376874 steps=  520 RMS= 0.70270E-03 Markov E=    -405.0890146     t=   578574.7
Qu     140317 E=     -400.9012469794 steps=  433 RMS= 0.97231E-03 Markov E=    -405.0890146     t=   578576.2
Qu     140318 E=     -401.0398641368 steps=  461 RMS= 0.82249E-03 Markov E=    -405.0890146     t=   578577.7
Qu     140319 E=     3279.3583991099 steps=  760 RMS= 0.71617E-03 Markov E=    -405.0890146     t=   578580.9
Qu     140320 E=     -393.6575375693 steps=  497 RMS= 0.87612E-03 Markov E=    -405.0890146     t=   578582.6
Qu     140321 E=     -406.1249145150 steps=  531 RMS= 0.95184E-03 Markov E=    -405.0890146     t=   578584.5
Qu     140322 E=     -403.5189404098 steps=  486 RMS= 0.82558E-03 Markov E=    -406.1249145     t=   578586.2
Qu     140323 E=     -406.1249223992 steps=  430 RMS= 0.91207E-03 Markov E=    -406.1249145     t=   578587.6
Qu     140324 E=     -406.1248938140 steps=  308 RMS= 0.90729E-03 Markov E=    -406.1249224     t=   578588.5
Qu     140325 E=     -403.5189586392 steps=  661 RMS= 0.78770E-03 Markov E=    -406.1248938     t=   578591.1
Qu     140326 E=     -390.8696655916 steps=  519 RMS= 0.93077E-03 Markov E=    -406.1248938     t=   578593.0
Qu     140327 E=     -403.5189549945 steps=  918 RMS= 0.98576E-03 Markov E=    -406.1248938     t=   578597.1
Qu     140328 E=     -403.5189209056 steps=  731 RMS= 0.97357E-03 Markov E=    -406.1248938     t=   578600.1
Qu     140329 E=     -404.7411129158 steps=  823 RMS= 0.81223E-03 Markov E=    -406.1248938     t=   578603.6
Qu     140330 E=     -407.4509012347 steps=  293 RMS= 0.97320E-03 Markov E=    -406.1248938     t=   578604.4
Qu     140331 E=     -395.5083181324 steps=  441 RMS= 0.98803E-03 Markov E=    -407.4509012     t=   578605.9
Qu     140332 E=     -392.8664469597 steps=  591 RMS= 0.83236E-03 Markov E=    -407.4509012     t=   578608.1
Qu     140333 E=     -407.4724646994 steps=  923 RMS= 0.92813E-03 Markov E=    -407.4509012     t=   578612.1
Qu     140334 E=     -407.4509313870 steps=  341 RMS= 0.92498E-03 Markov E=    -407.4724647     t=   578613.1
Qu     140335 E=     -383.7980755258 steps=  643 RMS= 0.82960E-03 Markov E=    -407.4509314     t=   578615.6
Qu     140336 E=     -395.3755710815 steps=  507 RMS= 0.97369E-03 Markov E=    -407.4509314     t=   578617.4
Qu     140337 E=     -396.3801972414 steps=  500 RMS= 0.88866E-03 Markov E=    -407.4509314     t=   578619.1
Qu     140338 E=     -403.5189687413 steps=  506 RMS= 0.86529E-03 Markov E=    -407.4509314     t=   578620.9
Qu     140339 E=     -397.3730434571 steps=  724 RMS= 0.92426E-03 Markov E=    -407.4509314     t=   578623.8
Qu     140340 E=     -403.2977681185 steps=  756 RMS= 0.88739E-03 Markov E=    -407.4509314     t=   578627.0
Qu     140341 E=     -394.3541596203 steps=  676 RMS= 0.75533E-03 Markov E=    -407.4509314     t=   578629.7
Qu     140342 E=     -384.0317229534 steps=  783 RMS= 0.79249E-03 Markov E=    -407.4509314     t=   578633.0
Qu     140343 E=     -402.6450195267 steps=  945 RMS= 0.70975E-03 Markov E=    -407.4509314     t=   578637.1
Qu     140344 E=     -395.5083018083 steps=  430 RMS= 0.91445E-03 Markov E=    -407.4509314     t=   578638.5
Qu     140345 E=     -391.1174643261 steps=  517 RMS= 0.93057E-03 Markov E=    -407.4509314     t=   578640.3
Qu     140346 E=     -400.0671175745 steps=  368 RMS= 0.94765E-03 Markov E=    -407.4509314     t=   578641.4
Qu     140347 E=     -407.4509349833 steps=  467 RMS= 0.94923E-03 Markov E=    -407.4509314     t=   578642.9
Qu     140348 E=     -407.3233207564 steps=  983 RMS= 0.90618E-03 Markov E=    -407.4509350     t=   578647.2
Qu     140349 E=     -384.1929528120 steps=  517 RMS= 0.42876E-03 Markov E=    -407.3233208     t=   578649.1
Qu     140350 E=     -403.6649258371 steps=  765 RMS= 0.93056E-03 Markov E=    -407.3233208     t=   578652.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     140351 E=     -396.6709967288 steps=  490 RMS= 0.89300E-03 Markov E=    -407.3233208     t=   578654.0
Qu     140352 E=     -399.1031065578 steps=  456 RMS= 0.93276E-03 Markov E=    -407.3233208     t=   578655.5
Qu     140353 E=     -406.7857575499 steps=  372 RMS= 0.81022E-03 Markov E=    -407.3233208     t=   578656.6
Qu     140354 E=     -404.7319029084 steps=  515 RMS= 0.94919E-03 Markov E=    -406.7857575     t=   578658.4
Qu     140355 E=     -403.2863228711 steps=  360 RMS= 0.85231E-03 Markov E=    -406.7857575     t=   578659.5
Qu     140356 E=     -390.6344037448 steps=  518 RMS= 0.35326E-03 Markov E=    -406.7857575     t=   578661.2
Qu     140357 E=     -403.3930882113 steps=  716 RMS= 0.83913E-03 Markov E=    -406.7857575     t=   578664.2
Qu     140358 E=     -403.3930929561 steps=  633 RMS= 0.84424E-03 Markov E=    -406.7857575     t=   578666.6
Qu     140359 E=     -391.1731184798 steps=  349 RMS= 0.94296E-03 Markov E=    -406.7857575     t=   578667.6
Qu     140360 E=     -400.3143395944 steps=  589 RMS= 0.93163E-03 Markov E=    -406.7857575     t=   578669.8
Qu     140361 E=     -403.8374307888 steps=  486 RMS= 0.96635E-03 Markov E=    -406.7857575     t=   578671.5
Qu     140362 E=     -403.2010312195 steps=  479 RMS= 0.89246E-03 Markov E=    -406.7857575     t=   578673.1
Qu     140363 E=     -406.7857497398 steps=  376 RMS= 0.93659E-03 Markov E=    -406.7857575     t=   578674.2
Qu     140364 E=     -403.6348921839 steps=  449 RMS= 0.84142E-03 Markov E=    -406.7857497     t=   578675.7
Qu     140365 E=     -397.3846125164 steps=  663 RMS= 0.88498E-03 Markov E=    -406.7857497     t=   578678.2
Qu     140366 E=     -403.2977945658 steps=  477 RMS= 0.75101E-03 Markov E=    -406.7857497     t=   578679.8
Qu     140367 E=     -401.7492135743 steps=  491 RMS= 0.93631E-03 Markov E=    -406.7857497     t=   578681.5
Qu     140368 E=     -392.3172788419 steps=  692 RMS= 0.55150E-03 Markov E=    -406.7857497     t=   578684.3
Qu     140369 E=     -399.1030982085 steps=  467 RMS= 0.90236E-03 Markov E=    -406.7857497     t=   578685.8
WARNING - Quench  140370  did not converge
Qu     140370 E=  1061135.7040748550 steps=10000 RMS= 0.13920     Markov E=    -406.7857497     t=   578740.8
Qu     140371 E=     -403.0264339371 steps=  586 RMS= 0.96023E-03 Markov E=    -406.7857497     t=   578743.0
Qu     140372 E=     -388.6410075830 steps=  508 RMS= 0.99518E-03 Markov E=    -406.7857497     t=   578744.8
Qu     140373 E=     -403.4035452902 steps=  807 RMS= 0.75001E-03 Markov E=    -406.7857497     t=   578748.2
Qu     140374 E=     -406.8244851461 steps=  562 RMS= 0.90645E-03 Markov E=    -406.7857497     t=   578750.3
Qu     140375 E=     -386.6067100874 steps=  470 RMS= 0.84763E-03 Markov E=    -406.8244851     t=   578751.8
Qu     140376 E=     -403.3930683107 steps=  405 RMS= 0.68703E-03 Markov E=    -406.8244851     t=   578753.0
Qu     140377 E=     -387.4095540529 steps=  766 RMS= 0.94612E-03 Markov E=    -406.8244851     t=   578756.2
Qu     140378 E=     -407.4509357792 steps=  457 RMS= 0.90431E-03 Markov E=    -406.8244851     t=   578757.6
Qu     140379 E=     -403.3930877720 steps=  562 RMS= 0.99303E-03 Markov E=    -407.4509358     t=   578759.7
Qu     140380 E=     -407.4509336973 steps=  482 RMS= 0.87370E-03 Markov E=    -407.4509358     t=   578761.3
Qu     140381 E=     -407.4509045566 steps=  324 RMS= 0.88524E-03 Markov E=    -407.4509337     t=   578762.2
Qu     140382 E=     -403.2978074789 steps=  455 RMS= 0.98819E-03 Markov E=    -407.4509046     t=   578763.7
Qu     140383 E=     -397.4118893306 steps=  474 RMS= 0.83644E-03 Markov E=    -407.4509046     t=   578765.3
Qu     140384 E=     -403.3930612159 steps=  505 RMS= 0.97703E-03 Markov E=    -407.4509046     t=   578767.0
Qu     140385 E=     -399.8546542743 steps=  496 RMS= 0.99722E-03 Markov E=    -407.4509046     t=   578768.7
Qu     140386 E=     -389.6785182047 steps=  573 RMS= 0.83269E-03 Markov E=    -407.4509046     t=   578770.8
Qu     140387 E=     -403.2978142233 steps=  526 RMS= 0.95309E-03 Markov E=    -407.4509046     t=   578772.7
Qu     140388 E=     -398.5576701625 steps=  369 RMS= 0.99576E-03 Markov E=    -407.4509046     t=   578773.8
Qu     140389 E=     -394.2004037968 steps=  686 RMS= 0.58761E-03 Markov E=    -407.4509046     t=   578776.5
Qu     140390 E=     -407.4509191644 steps=  319 RMS= 0.92309E-03 Markov E=    -407.4509046     t=   578777.4
Qu     140391 E=     -407.4509445793 steps=  382 RMS= 0.93466E-03 Markov E=    -407.4509192     t=   578778.5
Qu     140392 E=     -395.3755632090 steps=  481 RMS= 0.92922E-03 Markov E=    -407.4509446     t=   578780.1
Qu     140393 E=     -407.4509475371 steps=  392 RMS= 0.85405E-03 Markov E=    -407.4509446     t=   578781.3
Qu     140394 E=     -401.9542118093 steps=  429 RMS= 0.99498E-03 Markov E=    -407.4509475     t=   578782.7
Qu     140395 E=     -403.5189434787 steps=  483 RMS= 0.99716E-03 Markov E=    -407.4509475     t=   578784.3
Qu     140396 E=     -407.4509452606 steps=  524 RMS= 0.94333E-03 Markov E=    -407.4509475     t=   578786.2
Qu     140397 E=     -406.1248988109 steps=  425 RMS= 0.87326E-03 Markov E=    -407.4509453     t=   578787.5
Qu     140398 E=     -403.3960720817 steps=  577 RMS= 0.95276E-03 Markov E=    -407.4509453     t=   578789.6
Qu     140399 E=     -397.4118823502 steps=  528 RMS= 0.94085E-03 Markov E=    -407.4509453     t=   578791.4
Qu     140400 E=     -403.2978003086 steps=  491 RMS= 0.90705E-03 Markov E=    -407.4509453     t=   578793.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     140401 E=     -403.5189533590 steps=  590 RMS= 0.93259E-03 Markov E=    -407.4509453     t=   578795.4
Qu     140402 E=     -403.5187759645 steps=  450 RMS= 0.88494E-03 Markov E=    -407.4509453     t=   578796.9
Qu     140403 E=     -379.9267517797 steps=  822 RMS= 0.91284E-03 Markov E=    -407.4509453     t=   578800.4
Qu     140404 E=     -396.2781220557 steps=  530 RMS= 0.95956E-03 Markov E=    -407.4509453     t=   578802.2
Qu     140405 E=     -406.1249230312 steps=  372 RMS= 0.78832E-03 Markov E=    -407.4509453     t=   578803.3
Qu     140406 E=     -395.6545256526 steps=  614 RMS= 0.75208E-03 Markov E=    -407.4509453     t=   578805.7
Qu     140407 E=     -403.5189332498 steps=  404 RMS= 0.94411E-03 Markov E=    -407.4509453     t=   578806.9
Qu     140408 E=     -407.4508966732 steps=  378 RMS= 0.97239E-03 Markov E=    -407.4509453     t=   578808.1
Qu     140409 E=     -406.1249059321 steps=  393 RMS= 0.92339E-03 Markov E=    -407.4508967     t=   578809.3
Qu     140410 E=     -406.1248988198 steps=  386 RMS= 0.91317E-03 Markov E=    -406.1249059     t=   578810.4
Qu     140411 E=     -404.9888419051 steps= 1039 RMS= 0.79450E-03 Markov E=    -406.1248988     t=   578815.1
Qu     140412 E=     -395.2395047081 steps=  495 RMS= 0.86399E-03 Markov E=    -406.1248988     t=   578816.9
Qu     140413 E=     -409.0240962335 steps=  614 RMS= 0.90084E-03 Markov E=    -406.1248988     t=   578819.3
Qu     140414 E=     -404.6415050918 steps=  555 RMS= 0.76908E-03 Markov E=    -409.0240962     t=   578821.3
Qu     140415 E=     -408.6220753407 steps=  541 RMS= 0.83479E-03 Markov E=    -409.0240962     t=   578823.3
Qu     140416 E=     -385.7677328346 steps=  543 RMS= 0.88087E-03 Markov E=    -408.6220753     t=   578825.2
Qu     140417 E=     -405.3051221445 steps=  540 RMS= 0.83379E-03 Markov E=    -408.6220753     t=   578827.2
Qu     140418 E=     -397.3438034075 steps=  814 RMS= 0.94103E-03 Markov E=    -408.6220753     t=   578830.7
Qu     140419 E=     -404.5914736116 steps=  504 RMS= 0.90397E-03 Markov E=    -408.6220753     t=   578832.4
Qu     140420 E=     -405.3051089511 steps=  507 RMS= 0.79143E-03 Markov E=    -408.6220753     t=   578834.2
Qu     140421 E=     -348.7380828755 steps=  703 RMS= 0.91852E-03 Markov E=    -408.6220753     t=   578837.1
Qu     140422 E=   147669.9811428410 steps= 4172 RMS= 0.89494E-03 Markov E=    -408.6220753     t=   578859.4
Qu     140423 E=     -401.8788768056 steps=  406 RMS= 0.93427E-03 Markov E=    -408.6220753     t=   578860.6
Qu     140424 E=     -404.5914337268 steps=  460 RMS= 0.88242E-03 Markov E=    -408.6220753     t=   578862.1
Qu     140425 E=     -402.8655197211 steps=  484 RMS= 0.92541E-03 Markov E=    -408.6220753     t=   578863.8
Qu     140426 E=     -402.8654819120 steps=  410 RMS= 0.99140E-03 Markov E=    -408.6220753     t=   578865.0
Qu     140427 E=     -408.6220757558 steps=  494 RMS= 0.98617E-03 Markov E=    -408.6220753     t=   578866.7
Qu     140428 E=     -402.3519236437 steps=  613 RMS= 0.97156E-03 Markov E=    -408.6220758     t=   578869.0
Qu     140429 E=     -388.7755188791 steps=  746 RMS= 0.98844E-03 Markov E=    -408.6220758     t=   578872.0
Qu     140430 E=     -382.3664366729 steps=  658 RMS= 0.98501E-03 Markov E=    -408.6220758     t=   578874.6
Qu     140431 E=     3284.2273957225 steps=  644 RMS= 0.88528E-03 Markov E=    -408.6220758     t=   578877.0
Qu     140432 E=     -404.5914544496 steps=  442 RMS= 0.80019E-03 Markov E=    -408.6220758     t=   578878.4
Qu     140433 E=     -402.0562808771 steps=  699 RMS= 0.90866E-03 Markov E=    -408.6220758     t=   578881.3
Qu     140434 E=     -399.3785559518 steps=  786 RMS= 0.89963E-03 Markov E=    -408.6220758     t=   578884.5
Qu     140435 E=     -392.4623394334 steps=  713 RMS= 0.75373E-03 Markov E=    -408.6220758     t=   578887.4
Qu     140436 E=     -398.5461612943 steps=  661 RMS= 0.99659E-03 Markov E=    -408.6220758     t=   578890.1
Qu     140437 E=     -395.8797471681 steps=  981 RMS= 0.92155E-03 Markov E=    -408.6220758     t=   578894.5
Qu     140438 E=     -399.5796752124 steps=  868 RMS= 0.94464E-03 Markov E=    -408.6220758     t=   578898.2
Qu     140439 E=     -404.5914416593 steps=  426 RMS= 0.87608E-03 Markov E=    -408.6220758     t=   578899.5
Qu     140440 E=     -408.6220670095 steps=  432 RMS= 0.73279E-03 Markov E=    -408.6220758     t=   578900.9
Qu     140441 E=     -396.0087685503 steps=  485 RMS= 0.97576E-03 Markov E=    -408.6220670     t=   578902.5
Qu     140442 E=     -405.3051144682 steps=  732 RMS= 0.78154E-03 Markov E=    -408.6220670     t=   578905.5
Qu     140443 E=     -408.6220687858 steps=  543 RMS= 0.99148E-03 Markov E=    -408.6220670     t=   578907.5
Qu     140444 E=     -409.1730705436 steps=  418 RMS= 0.87175E-03 Markov E=    -408.6220688     t=   578908.8
Qu     140445 E=     -405.3051284399 steps=  436 RMS= 0.56491E-03 Markov E=    -409.1730705     t=   578910.2
Qu     140446 E=     -409.1730889733 steps=  439 RMS= 0.82254E-03 Markov E=    -409.1730705     t=   578911.6
Qu     140447 E=     -396.1138405834 steps=  717 RMS= 0.79408E-03 Markov E=    -409.1730890     t=   578914.5
Qu     140448 E=     -409.1730982147 steps=  371 RMS= 0.77607E-03 Markov E=    -409.1730890     t=   578915.6
Qu     140449 E=     -384.6405095700 steps=  528 RMS= 0.87286E-03 Markov E=    -409.1730982     t=   578917.5
Qu     140450 E=     -403.5792450410 steps=  464 RMS= 0.73773E-03 Markov E=    -409.1730982     t=   578919.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     140451 E=     -409.1730972261 steps=  395 RMS= 0.74355E-03 Markov E=    -409.1730982     t=   578920.2
Qu     140452 E=     -405.0868467512 steps=  484 RMS= 0.98930E-03 Markov E=    -409.1730972     t=   578921.8
Qu     140453 E=     -401.7851151841 steps=  847 RMS= 0.66274E-03 Markov E=    -409.1730972     t=   578925.4
Qu     140454 E=     -409.1730949324 steps=  433 RMS= 0.94895E-03 Markov E=    -409.1730972     t=   578926.8
Qu     140455 E=     -409.1730899259 steps=  371 RMS= 0.87147E-03 Markov E=    -409.1730949     t=   578927.9
Qu     140456 E=     -405.3051181562 steps=  443 RMS= 0.90584E-03 Markov E=    -409.1730899     t=   578929.3
Qu     140457 E=     -405.3050959291 steps=  405 RMS= 0.96190E-03 Markov E=    -409.1730899     t=   578930.6
Qu     140458 E=     -405.0868440362 steps=  357 RMS= 0.97866E-03 Markov E=    -409.1730899     t=   578931.6
Qu     140459 E=     -396.1138256434 steps=  501 RMS= 0.82183E-03 Markov E=    -409.1730899     t=   578933.3
Qu     140460 E=     -405.3051073017 steps=  464 RMS= 0.98669E-03 Markov E=    -409.1730899     t=   578934.8
Qu     140461 E=     -393.3749722213 steps=  679 RMS= 0.80380E-03 Markov E=    -409.1730899     t=   578937.5
Qu     140462 E=     -403.5792188615 steps=  448 RMS= 0.66881E-03 Markov E=    -409.1730899     t=   578938.9
Qu     140463 E=     -405.3050799769 steps=  426 RMS= 0.99063E-03 Markov E=    -409.1730899     t=   578940.3
Qu     140464 E=     -397.4410627226 steps=  531 RMS= 0.93963E-03 Markov E=    -409.1730899     t=   578942.1
Qu     140465 E=     -409.1729999714 steps=  281 RMS= 0.92664E-03 Markov E=    -409.1730899     t=   578942.8
Qu     140466 E=     -405.0868225238 steps=  395 RMS= 0.98085E-03 Markov E=    -409.1730000     t=   578944.0
Qu     140467 E=     -409.1731055220 steps=  390 RMS= 0.90294E-03 Markov E=    -409.1730000     t=   578945.2
Qu     140468 E=     -409.1730681052 steps=  408 RMS= 0.91671E-03 Markov E=    -409.1731055     t=   578946.5
Qu     140469 E=     -410.2680517803 steps=  406 RMS= 0.98855E-03 Markov E=    -409.1730681     t=   578947.7
Qu     140470 E=     -410.8176174425 steps=  487 RMS= 0.91893E-03 Markov E=    -410.2680518     t=   578949.4
Qu     140471 E=     -410.8175944760 steps=  354 RMS= 0.91645E-03 Markov E=    -410.8176174     t=   578950.4
Qu     140472 E=     -410.8175886748 steps=  328 RMS= 0.90308E-03 Markov E=    -410.8175945     t=   578951.3
Qu     140473 E=     -389.2260194121 steps=  474 RMS= 0.93379E-03 Markov E=    -410.8175887     t=   578952.9
Qu     140474 E=     -407.1998122426 steps=  443 RMS= 0.99868E-03 Markov E=    -410.8175887     t=   578954.3
Qu     140475 E=     -395.5215857995 steps=  739 RMS= 0.98781E-03 Markov E=    -410.8175887     t=   578957.3
Qu     140476 E=     -390.9894983709 steps=  451 RMS= 0.92052E-03 Markov E=    -410.8175887     t=   578958.8
Qu     140477 E=     -405.5963130834 steps=  454 RMS= 0.94549E-03 Markov E=    -410.8175887     t=   578960.3
Qu     140478 E=     -408.5584165386 steps=  406 RMS= 0.99699E-03 Markov E=    -410.8175887     t=   578961.5
Qu     140479 E=     -405.5963517340 steps=  401 RMS= 0.90526E-03 Markov E=    -410.8175887     t=   578962.7
Qu     140480 E=     -410.8176031211 steps=  371 RMS= 0.96383E-03 Markov E=    -410.8175887     t=   578963.8
Qu     140481 E=     -405.5963331415 steps=  423 RMS= 0.84361E-03 Markov E=    -410.8176031     t=   578965.1
Qu     140482 E=     -405.5963378746 steps=  391 RMS= 0.94897E-03 Markov E=    -410.8176031     t=   578966.3
Qu     140483 E=     -410.8175760515 steps=  325 RMS= 0.92139E-03 Markov E=    -410.8176031     t=   578967.2
Qu     140484 E=     -405.5963392241 steps=  427 RMS= 0.89143E-03 Markov E=    -410.8175761     t=   578968.5
Qu     140485 E=     -405.5963311178 steps=  384 RMS= 0.94184E-03 Markov E=    -410.8175761     t=   578969.6
Qu     140486 E=     -410.8176051913 steps=  430 RMS= 0.75737E-03 Markov E=    -410.8175761     t=   578971.0
Qu     140487 E=     -410.8175857391 steps=  317 RMS= 0.89826E-03 Markov E=    -410.8176052     t=   578971.9
Qu     140488 E=     -390.4713970271 steps=  565 RMS= 0.96095E-03 Markov E=    -410.8175857     t=   578973.9
Qu     140489 E=     -405.6001600026 steps=  735 RMS= 0.69997E-03 Markov E=    -410.8175857     t=   578976.9
Qu     140490 E=     -391.2538450786 steps=  652 RMS= 0.89185E-03 Markov E=    -410.8175857     t=   578979.4
Qu     140491 E=     -381.1206521992 steps=  609 RMS= 0.91480E-03 Markov E=    -410.8175857     t=   578981.7
WARNING - Quench  140492  did not converge
Qu     140492 E=  1771769.4211678800 steps=10000 RMS=  12.855     Markov E=    -410.8175857     t=   579036.8
Qu     140493 E=     -410.8175763140 steps=  412 RMS= 0.89524E-03 Markov E=    -410.8175857     t=   579038.0
Qu     140494 E=     -405.5970695821 steps=  444 RMS= 0.96495E-03 Markov E=    -410.8175763     t=   579039.5
Qu     140495 E=     -399.5651997397 steps=  535 RMS= 0.78732E-03 Markov E=    -410.8175763     t=   579041.4
Qu     140496 E=     -410.8175934458 steps=  291 RMS= 0.93222E-03 Markov E=    -410.8175763     t=   579042.1
Qu     140497 E=     -405.5970897172 steps=  452 RMS= 0.88641E-03 Markov E=    -410.8175934     t=   579043.6
Qu     140498 E=     -405.5963476366 steps=  474 RMS= 0.93571E-03 Markov E=    -410.8175934     t=   579045.2
Qu     140499 E=     -405.5963504280 steps=  407 RMS= 0.91747E-03 Markov E=    -410.8175934     t=   579046.4
Qu     140500 E=     -387.8637158885 steps=  648 RMS= 0.95867E-03 Markov E=    -410.8175934     t=   579048.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     140501 E=     -385.6830854779 steps=  594 RMS= 0.98494E-03 Markov E=    -410.8175934     t=   579051.1
Qu     140502 E=     -400.9721358129 steps=  524 RMS= 0.91894E-03 Markov E=    -410.8175934     t=   579053.0
Qu     140503 E=     -410.8175895898 steps=  335 RMS= 0.98872E-03 Markov E=    -410.8175934     t=   579053.9
Qu     140504 E=     -394.1263077950 steps=  585 RMS= 0.63732E-03 Markov E=    -410.8175896     t=   579056.1
Qu     140505 E=     -410.8176071179 steps=  304 RMS= 0.79764E-03 Markov E=    -410.8175896     t=   579056.9
Qu     140506 E=     -405.5963471838 steps=  493 RMS= 0.84973E-03 Markov E=    -410.8176071     t=   579058.6
Qu     140507 E=     -410.8176005664 steps=  420 RMS= 0.89400E-03 Markov E=    -410.8176071     t=   579059.9
Qu     140508 E=     -406.3054625693 steps=  436 RMS= 0.76884E-03 Markov E=    -410.8176006     t=   579061.3
Qu     140509 E=     -408.5584140527 steps=  499 RMS= 0.99929E-03 Markov E=    -410.8176006     t=   579062.9
Qu     140510 E=     -397.9991916096 steps=  365 RMS= 0.96393E-03 Markov E=    -410.8176006     t=   579064.0
Qu     140511 E=     -410.8175989342 steps=  353 RMS= 0.80412E-03 Markov E=    -410.8176006     t=   579065.0
Qu     140512 E=     -410.8175895245 steps=  720 RMS= 0.84462E-03 Markov E=    -410.8175989     t=   579067.9
Qu     140513 E=     -391.5465790879 steps=  538 RMS= 0.90570E-03 Markov E=    -410.8175895     t=   579069.7
Qu     140514 E=     -408.5584040999 steps=  337 RMS= 0.85727E-03 Markov E=    -410.8175895     t=   579070.7
Qu     140515 E=     -394.3775885127 steps=  496 RMS= 0.78893E-03 Markov E=    -410.8175895     t=   579072.3
Qu     140516 E=     -410.8175866992 steps=  347 RMS= 0.88734E-03 Markov E=    -410.8175895     t=   579073.3
Qu     140517 E=     -399.8939474352 steps=  417 RMS= 0.90609E-03 Markov E=    -410.8175867     t=   579074.6
Qu     140518 E=     -405.5963226737 steps=  497 RMS= 0.93672E-03 Markov E=    -410.8175867     t=   579076.3
Qu     140519 E=     -405.5963422859 steps=  385 RMS= 0.96891E-03 Markov E=    -410.8175867     t=   579077.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140520  did not converge
Qu     140520 E=   557868.9596439247 steps= 9053 RMS= 0.17435E-01 Markov E=    -410.8175867     t=   579127.7
Qu     140521 E=     -408.5584268787 steps=  485 RMS= 0.90585E-03 Markov E=    -410.8175867     t=   579129.3
Qu     140522 E=     -410.8176199474 steps=  304 RMS= 0.97499E-03 Markov E=    -410.8175867     t=   579130.2
Qu     140523 E=     -410.8176052934 steps=  357 RMS= 0.98692E-03 Markov E=    -410.8176199     t=   579131.2
Qu     140524 E=     -410.8175919348 steps=  313 RMS= 0.89252E-03 Markov E=    -410.8176053     t=   579132.0
Qu     140525 E=     -405.6062752753 steps=  684 RMS= 0.87872E-03 Markov E=    -410.8175919     t=   579134.7
Qu     140526 E=     -405.5963529209 steps=  480 RMS= 0.85079E-03 Markov E=    -410.8175919     t=   579136.3
Qu     140527 E=     -405.5963182485 steps=  468 RMS= 0.84646E-03 Markov E=    -410.8175919     t=   579137.9
Qu     140528 E=     -410.8176102289 steps=  441 RMS= 0.91065E-03 Markov E=    -410.8175919     t=   579139.3
Qu     140529 E=     -410.8176030060 steps=  409 RMS= 0.99270E-03 Markov E=    -410.8176102     t=   579140.5
Qu     140530 E=     -399.0899206416 steps=  362 RMS= 0.96091E-03 Markov E=    -410.8176030     t=   579141.5
Qu     140531 E=     -405.6200599610 steps=  593 RMS= 0.92867E-03 Markov E=    -410.8176030     t=   579143.7
Qu     140532 E=     -386.6435351930 steps=  635 RMS= 0.95700E-03 Markov E=    -410.8176030     t=   579146.2
Qu     140533 E=     -394.4687956842 steps=  659 RMS= 0.88931E-03 Markov E=    -410.8176030     t=   579148.7
Qu     140534 E=     -382.4217624831 steps=  849 RMS= 0.63908E-03 Markov E=    -410.8176030     t=   579152.3
Qu     140535 E=     -400.4009820736 steps=  524 RMS= 0.77163E-03 Markov E=    -410.8176030     t=   579154.2
Qu     140536 E=     -410.8175771399 steps=  354 RMS= 0.88505E-03 Markov E=    -410.8176030     t=   579155.2
Qu     140537 E=     -399.8939166281 steps=  468 RMS= 0.98673E-03 Markov E=    -410.8175771     t=   579156.8
Qu     140538 E=     -410.8176021116 steps=  436 RMS= 0.98932E-03 Markov E=    -410.8175771     t=   579158.1
Qu     140539 E=     3281.0503756397 steps=  807 RMS= 0.87020E-03 Markov E=    -410.8176021     t=   579161.5
Qu     140540 E=     -392.6164902516 steps=  572 RMS= 0.97801E-03 Markov E=    -410.8176021     t=   579163.6
Qu     140541 E=     -410.8175737625 steps=  341 RMS= 0.98794E-03 Markov E=    -410.8176021     t=   579164.6
Qu     140542 E=     -410.8175802744 steps=  327 RMS= 0.96689E-03 Markov E=    -410.8175738     t=   579165.5
Qu     140543 E=     -401.5329155739 steps=  500 RMS= 0.98285E-03 Markov E=    -410.8175803     t=   579167.2
Qu     140544 E=     -397.0778033261 steps=  513 RMS= 0.90316E-03 Markov E=    -410.8175803     t=   579169.0
Qu     140545 E=     -405.6188339123 steps=  727 RMS= 0.93671E-03 Markov E=    -410.8175803     t=   579171.9
Qu     140546 E=     -400.9721265324 steps=  634 RMS= 0.78889E-03 Markov E=    -410.8175803     t=   579174.4
Qu     140547 E=     -396.6870088318 steps=  353 RMS= 0.90185E-03 Markov E=    -410.8175803     t=   579175.4
Qu     140548 E=     -410.8176045773 steps=  375 RMS= 0.85673E-03 Markov E=    -410.8175803     t=   579176.5
Qu     140549 E=     -405.6031303084 steps=  752 RMS= 0.79631E-03 Markov E=    -410.8176046     t=   579179.6
Qu     140550 E=     -410.8175804422 steps=  320 RMS= 0.96691E-03 Markov E=    -410.8176046     t=   579180.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     140551 E=     -405.5963345094 steps=  553 RMS= 0.98781E-03 Markov E=    -410.8175804     t=   579182.4
Qu     140552 E=     -390.0625160174 steps=  525 RMS= 0.89411E-03 Markov E=    -410.8175804     t=   579184.3
Qu     140553 E=     -379.3007207117 steps=  683 RMS= 0.92743E-03 Markov E=    -410.8175804     t=   579187.0
Qu     140554 E=     -405.5963564529 steps=  409 RMS= 0.83188E-03 Markov E=    -410.8175804     t=   579188.3
Qu     140555 E=     -405.5963575692 steps=  464 RMS= 0.70699E-03 Markov E=    -410.8175804     t=   579189.8
Qu     140556 E=     -410.8176036270 steps=  333 RMS= 0.93040E-03 Markov E=    -410.8175804     t=   579190.7
Qu     140557 E=     -396.1472554136 steps= 1133 RMS= 0.67060E-03 Markov E=    -410.8176036     t=   579195.9
Qu     140558 E=     -393.3773255266 steps=  485 RMS= 0.58506E-03 Markov E=    -410.8176036     t=   579197.6
Qu     140559 E=     -389.5394944898 steps=  763 RMS= 0.98154E-03 Markov E=    -410.8176036     t=   579200.7
Qu     140560 E=     -390.9979542683 steps=  706 RMS= 0.84747E-03 Markov E=    -410.8176036     t=   579203.6
Qu     140561 E=     -405.5963393531 steps=  419 RMS= 0.54775E-03 Markov E=    -410.8176036     t=   579204.9
Qu     140562 E=     -410.8176128205 steps=  296 RMS= 0.97252E-03 Markov E=    -410.8176036     t=   579205.7
Qu     140563 E=     -410.8176121156 steps=  328 RMS= 0.96363E-03 Markov E=    -410.8176128     t=   579206.6
Qu     140564 E=     -401.5329447509 steps=  459 RMS= 0.92650E-03 Markov E=    -410.8176121     t=   579208.1
Qu     140565 E=     -398.5913778651 steps=  371 RMS= 0.92034E-03 Markov E=    -410.8176121     t=   579209.2
Qu     140566 E=     -390.0808515319 steps=  549 RMS= 0.97625E-03 Markov E=    -410.8176121     t=   579211.2
Qu     140567 E=     2924.4798224205 steps=  931 RMS= 0.92757E-03 Markov E=    -410.8176121     t=   579215.1
Qu     140568 E=     -405.5963465078 steps=  415 RMS= 0.99983E-03 Markov E=    -410.8176121     t=   579216.4
Qu     140569 E=     -389.3128035255 steps=  525 RMS= 0.94607E-03 Markov E=    -405.5963465     t=   579218.3
Qu     140570 E=     -405.5963429201 steps=  453 RMS= 0.97158E-03 Markov E=    -405.5963465     t=   579219.8
Qu     140571 E=     -405.5962973896 steps=  372 RMS= 0.92836E-03 Markov E=    -405.5963429     t=   579220.8
Qu     140572 E=     -405.5963300561 steps=  390 RMS= 0.82960E-03 Markov E=    -405.5962974     t=   579222.0
Qu     140573 E=     -399.8939577710 steps=  504 RMS= 0.69013E-03 Markov E=    -405.5963301     t=   579223.8
Qu     140574 E=     -405.5963563406 steps=  422 RMS= 0.93255E-03 Markov E=    -405.5963301     t=   579225.1
Qu     140575 E=     -408.5584311611 steps=  605 RMS= 0.91039E-03 Markov E=    -405.5963563     t=   579227.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140576  did not converge
Qu     140576 E=      228.8289502196 steps=  165 RMS=  30.261     Markov E=    -408.5584312     t=   579228.7
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     140577 E=     -408.5584083240 steps=  298 RMS= 0.95155E-03 Markov E=    -408.5584312     t=   579229.5
Qu     140578 E=     3257.7204296405 steps=  514 RMS= 0.94765E-03 Markov E=    -408.5584083     t=   579231.3
Qu     140579 E=     -407.7958882893 steps=  395 RMS= 0.99533E-03 Markov E=    -408.5584083     t=   579232.5
Qu     140580 E=     -398.5256640343 steps=  738 RMS= 0.98750E-03 Markov E=    -408.5584083     t=   579235.4
Qu     140581 E=     -408.5584223157 steps=  399 RMS= 0.95857E-03 Markov E=    -408.5584083     t=   579236.6
Qu     140582 E=     -406.7051720834 steps=  496 RMS= 0.91204E-03 Markov E=    -408.5584223     t=   579238.3
Qu     140583 E=     -395.3860606568 steps=  781 RMS= 0.97686E-03 Markov E=    -408.5584223     t=   579241.5
Qu     140584 E=     -399.0620654751 steps=  549 RMS= 0.91555E-03 Markov E=    -408.5584223     t=   579243.5
Qu     140585 E=     -408.5584209335 steps=  434 RMS= 0.98157E-03 Markov E=    -408.5584223     t=   579244.9
Qu     140586 E=     -408.5584265943 steps=  388 RMS= 0.92895E-03 Markov E=    -408.5584209     t=   579246.1
Qu     140587 E=     -388.1436200648 steps=  844 RMS= 0.81070E-03 Markov E=    -408.5584266     t=   579249.7
Qu     140588 E=     -408.5584193697 steps=  270 RMS= 0.78539E-03 Markov E=    -408.5584266     t=   579250.4
Qu     140589 E=     -399.9994803585 steps=  447 RMS= 0.80175E-03 Markov E=    -408.5584194     t=   579251.9
Qu     140590 E=     -389.1616655587 steps=  747 RMS= 0.87989E-03 Markov E=    -408.5584194     t=   579255.1
Qu     140591 E=     -408.5584219601 steps=  403 RMS= 0.96402E-03 Markov E=    -408.5584194     t=   579256.3
Qu     140592 E=     -408.5584197840 steps=  369 RMS= 0.79758E-03 Markov E=    -408.5584220     t=   579257.4
Qu     140593 E=     -399.0899594265 steps=  421 RMS= 0.97694E-03 Markov E=    -408.5584198     t=   579258.7
Qu     140594 E=     -399.9994986198 steps=  455 RMS= 0.94300E-03 Markov E=    -408.5584198     t=   579260.3
Qu     140595 E=     -399.9995065729 steps=  465 RMS= 0.79927E-03 Markov E=    -408.5584198     t=   579261.8
Qu     140596 E=     -395.4809535000 steps=  717 RMS= 0.93947E-03 Markov E=    -408.5584198     t=   579264.8
Qu     140597 E=     -408.5583621651 steps=  357 RMS= 0.99201E-03 Markov E=    -408.5584198     t=   579265.9
Qu     140598 E=     2958.4754220592 steps=  464 RMS= 0.75202E-03 Markov E=    -408.5583622     t=   579267.4
Qu     140599 E=     -408.5584083835 steps=  446 RMS= 0.92466E-03 Markov E=    -408.5583622     t=   579268.9
Qu     140600 E=     -410.8175809662 steps=  336 RMS= 0.98859E-03 Markov E=    -408.5584084     t=   579269.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     140601 E=     -405.5963402536 steps=  478 RMS= 0.96974E-03 Markov E=    -410.8175810     t=   579271.6
Qu     140602 E=     -407.4597612890 steps=  428 RMS= 0.85955E-03 Markov E=    -410.8175810     t=   579273.0
Qu     140603 E=     -399.8940474853 steps=  470 RMS= 0.91081E-03 Markov E=    -410.8175810     t=   579274.6
Qu     140604 E=   147618.7674484148 steps= 4559 RMS= 0.86243E-03 Markov E=    -410.8175810     t=   579300.0
Qu     140605 E=     -401.5235732495 steps=  652 RMS= 0.95519E-03 Markov E=    -410.8175810     t=   579302.6
Qu     140606 E=     -404.0648940071 steps=  697 RMS= 0.82414E-03 Markov E=    -410.8175810     t=   579305.5
Qu     140607 E=     -410.8175539650 steps=  416 RMS= 0.97133E-03 Markov E=    -410.8175810     t=   579306.8
Qu     140608 E=     -410.2680859598 steps=  476 RMS= 0.89555E-03 Markov E=    -410.8175540     t=   579308.4
Qu     140609 E=     -410.2680974116 steps=  402 RMS= 0.98246E-03 Markov E=    -410.2680860     t=   579309.7
Qu     140610 E=     -410.2680962582 steps=  330 RMS= 0.95453E-03 Markov E=    -410.2680974     t=   579310.6
Qu     140611 E=     -400.0498826037 steps=  696 RMS= 0.92823E-03 Markov E=    -410.2680963     t=   579313.4
Qu     140612 E=     -398.0066580329 steps=  525 RMS= 0.71523E-03 Markov E=    -410.2680963     t=   579315.3
Qu     140613 E=     -410.2680611414 steps=  360 RMS= 0.84914E-03 Markov E=    -410.2680963     t=   579316.4
Qu     140614 E=     -410.2681122222 steps=  474 RMS= 0.82090E-03 Markov E=    -410.2680611     t=   579318.0
Qu     140615 E=     -388.2232335513 steps=  647 RMS= 0.98295E-03 Markov E=    -410.2681122     t=   579320.5
Qu     140616 E=     -410.2680984818 steps=  335 RMS= 0.85402E-03 Markov E=    -410.2681122     t=   579321.4
Qu     140617 E=     -410.2681080362 steps=  377 RMS= 0.92376E-03 Markov E=    -410.2680985     t=   579322.6
Qu     140618 E=     -401.9218368967 steps=  644 RMS= 0.91318E-03 Markov E=    -410.2681080     t=   579325.1
Qu     140619 E=     -400.0421190654 steps=  447 RMS= 0.82521E-03 Markov E=    -410.2681080     t=   579326.6
Qu     140620 E=     -397.9414263473 steps=  452 RMS= 0.95249E-03 Markov E=    -410.2681080     t=   579328.0
Qu     140621 E=     -397.5231167189 steps=  397 RMS= 0.82408E-03 Markov E=    -410.2681080     t=   579329.3
Qu     140622 E=     -405.5963245684 steps=  686 RMS= 0.94628E-03 Markov E=    -410.2681080     t=   579332.0
Qu     140623 E=     -410.2680997719 steps=  424 RMS= 0.92601E-03 Markov E=    -410.2681080     t=   579333.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140624  did not converge
Qu     140624 E=   149969.9200745093 steps= 4442 RMS= 0.30820E-02 Markov E=    -410.2680998     t=   579358.3
Qu     140625 E=     -377.4926691443 steps=  534 RMS= 0.68652E-03 Markov E=    -410.2680998     t=   579360.2
Qu     140626 E=     -410.2681029014 steps=  388 RMS= 0.94103E-03 Markov E=    -410.2680998     t=   579361.4
Qu     140627 E=     3286.5433241287 steps=  641 RMS= 0.95449E-03 Markov E=    -410.2681029     t=   579363.8
Qu     140628 E=     -405.4928151627 steps=  449 RMS= 0.95874E-03 Markov E=    -410.2681029     t=   579365.3
Qu     140629 E=     -392.8548309251 steps=  529 RMS= 0.89451E-03 Markov E=    -410.2681029     t=   579367.2
Qu     140630 E=     -402.3864276543 steps= 1046 RMS= 0.93661E-03 Markov E=    -410.2681029     t=   579372.1
Qu     140631 E=     -395.7614263006 steps=  555 RMS= 0.88077E-03 Markov E=    -410.2681029     t=   579374.1
Qu     140632 E=     -405.4927982252 steps=  426 RMS= 0.91898E-03 Markov E=    -410.2681029     t=   579375.5
Qu     140633 E=     -410.2681202911 steps=  339 RMS= 0.97683E-03 Markov E=    -410.2681029     t=   579376.4
Qu     140634 E=     -406.2155320006 steps=  427 RMS= 0.87875E-03 Markov E=    -410.2681203     t=   579377.8
Qu     140635 E=     -410.2681062079 steps=  379 RMS= 0.85168E-03 Markov E=    -410.2681203     t=   579379.0
Qu     140636 E=     -399.3479566192 steps=  498 RMS= 0.88654E-03 Markov E=    -410.2681062     t=   579380.7
Qu     140637 E=     -399.4606568133 steps=  444 RMS= 0.72704E-03 Markov E=    -410.2681062     t=   579382.2
Qu     140638 E=     -405.4928134233 steps=  434 RMS= 0.82683E-03 Markov E=    -410.2681062     t=   579383.6
Qu     140639 E=     -405.4928144304 steps=  503 RMS= 0.73656E-03 Markov E=    -410.2681062     t=   579385.4
Qu     140640 E=     -409.6277682989 steps=  451 RMS= 0.80738E-03 Markov E=    -410.2681062     t=   579386.9
Qu     140641 E=     -398.3995496623 steps=  500 RMS= 0.99819E-03 Markov E=    -409.6277683     t=   579388.6
Qu     140642 E=     -408.4831264684 steps=  488 RMS= 0.87374E-03 Markov E=    -409.6277683     t=   579390.3
Qu     140643 E=     -408.4831578945 steps=  450 RMS= 0.79848E-03 Markov E=    -408.4831265     t=   579391.8
Qu     140644 E=     -404.9152570894 steps=  780 RMS= 0.41210E-03 Markov E=    -408.4831579     t=   579395.2
Qu     140645 E=     -386.8507948808 steps= 1030 RMS= 0.93253E-03 Markov E=    -408.4831579     t=   579399.8
Qu     140646 E=     -408.4831819171 steps=  516 RMS= 0.80543E-03 Markov E=    -408.4831579     t=   579401.6
Qu     140647 E=     -397.3444003681 steps=  513 RMS= 0.87225E-03 Markov E=    -408.4831819     t=   579403.4
Qu     140648 E=     -400.8599782832 steps=  707 RMS= 0.86084E-03 Markov E=    -408.4831819     t=   579406.4
Qu     140649 E=     -408.4831631520 steps=  382 RMS= 0.89327E-03 Markov E=    -408.4831819     t=   579407.6
Qu     140650 E=     -404.9151093461 steps=  693 RMS= 0.90078E-03 Markov E=    -408.4831632     t=   579410.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     140651 E=     -404.9151416686 steps=  670 RMS= 0.95489E-03 Markov E=    -408.4831632     t=   579413.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140652  did not converge
Qu     140652 E=   563069.9994494887 steps= 7530 RMS= 0.82200E-02 Markov E=    -408.4831632     t=   579455.8
Qu     140653 E=     -392.0964872369 steps=  465 RMS= 0.82721E-03 Markov E=    -408.4831632     t=   579457.4
Qu     140654 E=     -404.9150571906 steps=  706 RMS= 0.96722E-03 Markov E=    -408.4831632     t=   579460.3
Qu     140655 E=     -399.0860820077 steps=  665 RMS= 0.89342E-03 Markov E=    -408.4831632     t=   579462.9
Qu     140656 E=     -398.2923224849 steps=  516 RMS= 0.86550E-03 Markov E=    -408.4831632     t=   579464.7
Qu     140657 E=     -400.4383634339 steps=  655 RMS= 0.90231E-03 Markov E=    -408.4831632     t=   579467.4
Qu     140658 E=     3262.7249157291 steps= 1010 RMS= 0.57387E-03 Markov E=    -408.4831632     t=   579472.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140659  did not converge
Qu     140659 E=     -404.2845109886 steps=  972 RMS= 0.48855E-01 Markov E=    -408.4831632     t=   579476.7
Qu     140660 E=     -408.4831621919 steps=  462 RMS= 0.97047E-03 Markov E=    -408.4831632     t=   579478.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140661  did not converge
Qu     140661 E=   557878.5163369419 steps= 5777 RMS= 0.35707E-01 Markov E=    -408.4831622     t=   579511.9
Qu     140662 E=     -408.4831512487 steps=  424 RMS= 0.87327E-03 Markov E=    -408.4831622     t=   579513.2
Qu     140663 E=     -405.0086450341 steps=  675 RMS= 0.96276E-03 Markov E=    -408.4831512     t=   579516.0
Qu     140664 E=     -404.8895444743 steps=  672 RMS= 0.76480E-03 Markov E=    -408.4831512     t=   579518.8
Qu     140665 E=     -408.4801861523 steps=  946 RMS= 0.92267E-03 Markov E=    -408.4831512     t=   579523.0
Qu     140666 E=     -408.4831566812 steps=  404 RMS= 0.89981E-03 Markov E=    -408.4801862     t=   579524.3
Qu     140667 E=     -396.0477990910 steps=  528 RMS= 0.86961E-03 Markov E=    -408.4831567     t=   579526.2
Qu     140668 E=     -404.8893714984 steps=  721 RMS= 0.87010E-03 Markov E=    -408.4831567     t=   579529.2
Qu     140669 E=     3275.4411140741 steps=  523 RMS= 0.85823E-03 Markov E=    -408.4831567     t=   579531.0
Qu     140670 E=     -408.4831457275 steps=  499 RMS= 0.93448E-03 Markov E=    -408.4831567     t=   579532.8
Qu     140671 E=     -408.4831655608 steps=  452 RMS= 0.78892E-03 Markov E=    -408.4831457     t=   579534.3
Qu     140672 E=     -408.4831536572 steps=  492 RMS= 0.88052E-03 Markov E=    -408.4831656     t=   579536.0
Qu     140673 E=     -396.1233396031 steps=  756 RMS= 0.89180E-03 Markov E=    -408.4831537     t=   579539.2
Qu     140674 E=     -408.4831787175 steps=  474 RMS= 0.95511E-03 Markov E=    -408.4831537     t=   579540.8
Qu     140675 E=     -407.9522295988 steps=  545 RMS= 0.82820E-03 Markov E=    -408.4831787     t=   579542.8
Qu     140676 E=     -368.2550135110 steps=  830 RMS= 0.96827E-03 Markov E=    -407.9522296     t=   579546.4
Qu     140677 E=     -401.0049671268 steps=  722 RMS= 0.99862E-03 Markov E=    -407.9522296     t=   579549.4
Qu     140678 E=     -402.0535315161 steps=  531 RMS= 0.88375E-03 Markov E=    -407.9522296     t=   579551.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140679  did not converge
Qu     140679 E=   374106.7940663912 steps= 9133 RMS= 0.25589E-02 Markov E=    -407.9522296     t=   579604.5
Qu     140680 E=     -395.9488113649 steps=  790 RMS= 0.54786E-03 Markov E=    -407.9522296     t=   579607.8
Qu     140681 E=     -407.9522604492 steps=  769 RMS= 0.87714E-03 Markov E=    -407.9522296     t=   579611.1
Qu     140682 E=     -407.9522057058 steps=  689 RMS= 0.70927E-03 Markov E=    -407.9522604     t=   579613.9
Qu     140683 E=     -404.8464617322 steps=  514 RMS= 0.98776E-03 Markov E=    -407.9522057     t=   579615.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140684  did not converge
Qu     140684 E=     -379.9063278917 steps=  996 RMS= 0.70102E-02 Markov E=    -407.9522057     t=   579620.4
Qu     140685 E=     -392.0678613043 steps=  542 RMS= 0.94468E-03 Markov E=    -407.9522057     t=   579622.4
Qu     140686 E=     -404.8464450786 steps=  678 RMS= 0.85974E-03 Markov E=    -407.9522057     t=   579625.2
Qu     140687 E=     -407.9522135653 steps=  370 RMS= 0.91356E-03 Markov E=    -407.9522057     t=   579626.3
Qu     140688 E=     -394.9264224839 steps=  786 RMS= 0.90692E-03 Markov E=    -407.9522136     t=   579629.6
Qu     140689 E=     -404.7657320955 steps=  734 RMS= 0.84628E-03 Markov E=    -407.9522136     t=   579632.6
Qu     140690 E=     -404.7625146184 steps=  583 RMS= 0.88436E-03 Markov E=    -404.7657321     t=   579634.8
Qu     140691 E=     -398.4899469409 steps=  707 RMS= 0.82342E-03 Markov E=    -404.7625146     t=   579637.7
Qu     140692 E=     -404.7624946904 steps=  550 RMS= 0.96243E-03 Markov E=    -404.7625146     t=   579639.8
Qu     140693 E=     -402.9673886177 steps=  550 RMS= 0.86665E-03 Markov E=    -404.7624947     t=   579641.8
Qu     140694 E=     -404.7625158923 steps=  480 RMS= 0.90932E-03 Markov E=    -404.7624947     t=   579643.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140695  did not converge
Qu     140695 E=   388556.6699254592 steps= 7480 RMS= 0.37324E-02 Markov E=    -404.7625159     t=   579686.8
Qu     140696 E=     -404.8938589341 steps=  437 RMS= 0.90572E-03 Markov E=    -404.7625159     t=   579688.3
Qu     140697 E=     -401.9169401282 steps=  491 RMS= 0.93701E-03 Markov E=    -404.8938589     t=   579690.0
Qu     140698 E=     -404.8938406749 steps=  303 RMS= 0.95814E-03 Markov E=    -404.8938589     t=   579690.8
Qu     140699 E=     -394.0394783788 steps=  615 RMS= 0.86836E-03 Markov E=    -404.8938407     t=   579693.3
Qu     140700 E=     -404.8938433905 steps=  428 RMS= 0.83193E-03 Markov E=    -404.8938407     t=   579694.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     140701 E=     -404.7626346980 steps=  619 RMS= 0.87619E-03 Markov E=    -404.8938434     t=   579697.2
Qu     140702 E=     -404.7623545772 steps=  675 RMS= 0.84316E-03 Markov E=    -404.7626347     t=   579699.9
Qu     140703 E=     -401.9169442273 steps=  540 RMS= 0.90845E-03 Markov E=    -404.7623546     t=   579701.8
Qu     140704 E=     3287.7596351467 steps=  816 RMS= 0.92057E-03 Markov E=    -404.7623546     t=   579705.2
Qu     140705 E=     -404.7624430201 steps=  408 RMS= 0.96851E-03 Markov E=    -404.7623546     t=   579706.5
Qu     140706 E=     -404.7625238149 steps=  638 RMS= 0.64706E-03 Markov E=    -404.7624430     t=   579709.1
Qu     140707 E=     -405.1699235872 steps=  536 RMS= 0.98749E-03 Markov E=    -404.7625238     t=   579711.1
Qu     140708 E=     -405.2809254851 steps=  833 RMS= 0.53915E-03 Markov E=    -405.1699236     t=   579714.7
Qu     140709 E=     -398.5557958501 steps=  874 RMS= 0.95821E-03 Markov E=    -405.2809255     t=   579718.6
Qu     140710 E=     -405.9997405372 steps=  635 RMS= 0.97738E-03 Markov E=    -405.2809255     t=   579721.1
Qu     140711 E=     -405.9848335063 steps=  441 RMS= 0.92814E-03 Markov E=    -405.9997405     t=   579722.6
Qu     140712 E=     -405.9847403154 steps=  427 RMS= 0.98353E-03 Markov E=    -405.9848335     t=   579723.9
Qu     140713 E=     -405.9848454967 steps=  871 RMS= 0.88745E-03 Markov E=    -405.9847403     t=   579727.8
Qu     140714 E=     -405.9848357190 steps=  700 RMS= 0.69130E-03 Markov E=    -405.9848455     t=   579730.7
Qu     140715 E=     -399.2483934803 steps=  596 RMS= 0.82342E-03 Markov E=    -405.9848357     t=   579733.0
Qu     140716 E=     -405.9848532753 steps=  589 RMS= 0.73072E-03 Markov E=    -405.9848357     t=   579735.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140717  did not converge
Qu     140717 E=   966993.9790193525 steps= 9081 RMS= 0.11158E-01 Markov E=    -405.9848533     t=   579787.6
Qu     140718 E=     -410.3899331942 steps=  414 RMS= 0.72280E-03 Markov E=    -405.9848533     t=   579788.9
Qu     140719 E=     -393.1732006643 steps=  593 RMS= 0.87206E-03 Markov E=    -410.3899332     t=   579791.2
Qu     140720 E=     -408.8826392579 steps=  347 RMS= 0.99700E-03 Markov E=    -410.3899332     t=   579792.2
Qu     140721 E=     -410.3899291673 steps=  513 RMS= 0.90898E-03 Markov E=    -410.3899332     t=   579794.0
Qu     140722 E=     -395.0475555134 steps=  895 RMS= 0.67794E-03 Markov E=    -410.3899292     t=   579798.0
Qu     140723 E=     -405.9848362796 steps=  431 RMS= 0.87322E-03 Markov E=    -410.3899292     t=   579799.3
Qu     140724 E=     -410.3899202203 steps=  357 RMS= 0.84430E-03 Markov E=    -410.3899292     t=   579800.4
Qu     140725 E=     -405.9848014436 steps=  393 RMS= 0.97173E-03 Markov E=    -410.3899202     t=   579801.6
Qu     140726 E=     -394.4193115865 steps=  547 RMS= 0.83678E-03 Markov E=    -410.3899202     t=   579803.6
Qu     140727 E=     -402.1644569817 steps=  527 RMS= 0.84062E-03 Markov E=    -410.3899202     t=   579805.5
Qu     140728 E=     -390.4510531480 steps=  748 RMS= 0.86418E-03 Markov E=    -410.3899202     t=   579808.5
Qu     140729 E=     -405.9905831504 steps=  748 RMS= 0.89482E-03 Markov E=    -410.3899202     t=   579811.6
Qu     140730 E=     -401.5224889634 steps=  616 RMS= 0.70382E-03 Markov E=    -410.3899202     t=   579814.0
Qu     140731 E=     -405.9848231506 steps=  471 RMS= 0.94068E-03 Markov E=    -410.3899202     t=   579815.6
Qu     140732 E=     -384.7845654724 steps=  709 RMS= 0.96834E-03 Markov E=    -410.3899202     t=   579818.4
Qu     140733 E=     -398.5469299890 steps=  785 RMS= 0.83619E-03 Markov E=    -410.3899202     t=   579821.7
Qu     140734 E=     -410.3899074679 steps=  516 RMS= 0.98977E-03 Markov E=    -410.3899202     t=   579823.6
Qu     140735 E=   149969.0012452039 steps= 5316 RMS= 0.78100E-03 Markov E=    -410.3899075     t=   579852.9
Qu     140736 E=     -405.9848487914 steps=  452 RMS= 0.82150E-03 Markov E=    -410.3899075     t=   579854.4
Qu     140737 E=     2975.7021430482 steps=  856 RMS= 0.83544E-03 Markov E=    -410.3899075     t=   579858.0
Qu     140738 E=     -410.3899091054 steps=  321 RMS= 0.86264E-03 Markov E=    -410.3899075     t=   579858.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140739  did not converge
Qu     140739 E=   550037.6127369552 steps= 7270 RMS= 0.72665E-02 Markov E=    -410.3899091     t=   579897.5
Qu     140740 E=     -410.3899320658 steps=  411 RMS= 0.98199E-03 Markov E=    -410.3899091     t=   579898.8
Qu     140741 E=     -410.8176096565 steps=  334 RMS= 0.92607E-03 Markov E=    -410.3899321     t=   579899.8
Qu     140742 E=     -396.2239789864 steps=  472 RMS= 0.85138E-03 Markov E=    -410.8176097     t=   579901.3
Qu     140743 E=     3282.3581393595 steps=  729 RMS= 0.75899E-03 Markov E=    -410.8176097     t=   579904.3
Qu     140744 E=     -410.2680808773 steps=  398 RMS= 0.95213E-03 Markov E=    -410.8176097     t=   579905.5
Qu     140745 E=     -410.2680887859 steps=  351 RMS= 0.83468E-03 Markov E=    -410.2680809     t=   579906.5
Qu     140746 E=     -405.4928068895 steps=  547 RMS= 0.92988E-03 Markov E=    -410.2680888     t=   579908.5
Qu     140747 E=     -405.4950796952 steps=  676 RMS= 0.96818E-03 Markov E=    -410.2680888     t=   579911.2
Qu     140748 E=     -410.2680975033 steps=  357 RMS= 0.91124E-03 Markov E=    -410.2680888     t=   579912.3
Qu     140749 E=     -410.2681029509 steps=  461 RMS= 0.94565E-03 Markov E=    -410.2680975     t=   579913.8
Qu     140750 E=     -387.2165831291 steps=  735 RMS= 0.75493E-03 Markov E=    -410.2681030     t=   579916.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     140751 E=     -395.5215355054 steps=  642 RMS= 0.90324E-03 Markov E=    -410.2681030     t=   579919.5
Qu     140752 E=     -395.2145544494 steps=  487 RMS= 0.83082E-03 Markov E=    -410.2681030     t=   579921.2
Qu     140753 E=     -405.4928177816 steps=  489 RMS= 0.78033E-03 Markov E=    -410.2681030     t=   579922.9
Qu     140754 E=     -383.7582524207 steps=  760 RMS= 0.86339E-03 Markov E=    -410.2681030     t=   579926.1
Qu     140755 E=     -410.2681188267 steps=  469 RMS= 0.86074E-03 Markov E=    -410.2681030     t=   579927.7
Qu     140756 E=     -410.2681226303 steps=  528 RMS= 0.84931E-03 Markov E=    -410.2681188     t=   579929.6
Qu     140757 E=     -399.6848701752 steps=  457 RMS= 0.98363E-03 Markov E=    -410.2681226     t=   579931.1
Qu     140758 E=     -405.6076016611 steps=  459 RMS= 0.94263E-03 Markov E=    -410.2681226     t=   579932.7
Qu     140759 E=     -399.0495578596 steps=  717 RMS= 0.70318E-03 Markov E=    -410.2681226     t=   579935.6
Qu     140760 E=     -398.6084478124 steps=  380 RMS= 0.99282E-03 Markov E=    -410.2681226     t=   579936.8
Qu     140761 E=     -410.2697038665 steps=  699 RMS= 0.90259E-03 Markov E=    -410.2681226     t=   579939.5
Qu     140762 E=     -391.5126058660 steps=  468 RMS= 0.98027E-03 Markov E=    -410.2697039     t=   579941.1
Qu     140763 E=     -410.2681003164 steps=  398 RMS= 0.93415E-03 Markov E=    -410.2697039     t=   579942.4
Qu     140764 E=     -410.2681783169 steps=  518 RMS= 0.89276E-03 Markov E=    -410.2681003     t=   579944.2
Qu     140765 E=     -388.6354724685 steps=  641 RMS= 0.86875E-03 Markov E=    -410.2681783     t=   579946.7
Qu     140766 E=     -404.2291791642 steps=  633 RMS= 0.98799E-03 Markov E=    -410.2681783     t=   579949.3
Qu     140767 E=     -397.0419908926 steps=  639 RMS= 0.96720E-03 Markov E=    -410.2681783     t=   579951.9
Qu     140768 E=     -404.2244681638 steps=  648 RMS= 0.84617E-03 Markov E=    -410.2681783     t=   579954.5
Qu     140769 E=     -397.9414232997 steps=  414 RMS= 0.99884E-03 Markov E=    -410.2681783     t=   579955.8
Qu     140770 E=     -398.5819040421 steps=  457 RMS= 0.72780E-03 Markov E=    -410.2681783     t=   579957.3
Qu     140771 E=     -410.2681097992 steps=  384 RMS= 0.96668E-03 Markov E=    -410.2681783     t=   579958.5
Qu     140772 E=     -401.4225359094 steps=  454 RMS= 0.95244E-03 Markov E=    -410.2681098     t=   579960.0
Qu     140773 E=     -405.5963580257 steps=  569 RMS= 0.97529E-03 Markov E=    -410.2681098     t=   579962.2
Qu     140774 E=     -397.8525687591 steps=  435 RMS= 0.97756E-03 Markov E=    -410.2681098     t=   579963.6
Qu     140775 E=     -396.4725186007 steps=  678 RMS= 0.69536E-03 Markov E=    -410.2681098     t=   579966.4
WARNING - Quench  140776  did not converge
Qu     140776 E=   406943.5315634141 steps=10000 RMS=  1.0672     Markov E=    -410.2681098     t=   580022.2
Qu     140777 E=     -405.4927931119 steps=  475 RMS= 0.98157E-03 Markov E=    -410.2681098     t=   580023.9
Qu     140778 E=     -383.4182719685 steps=  759 RMS= 0.89477E-03 Markov E=    -410.2681098     t=   580027.0
Qu     140779 E=     -410.2681715307 steps=  575 RMS= 0.97995E-03 Markov E=    -410.2681098     t=   580029.2
Qu     140780 E=     -405.5963434569 steps=  479 RMS= 0.73766E-03 Markov E=    -410.2681715     t=   580030.8
Qu     140781 E=     -409.7871090425 steps=  687 RMS= 0.79765E-03 Markov E=    -410.2681715     t=   580033.6
Qu     140782 E=     -397.9414162566 steps=  676 RMS= 0.84002E-03 Markov E=    -410.2681715     t=   580036.3
Qu     140783 E=     -405.5963581215 steps=  574 RMS= 0.73180E-03 Markov E=    -410.2681715     t=   580038.5
Qu     140784 E=     -402.2076916012 steps=  784 RMS= 0.78794E-03 Markov E=    -410.2681715     t=   580041.8
Qu     140785 E=     -395.7613960717 steps=  531 RMS= 0.93133E-03 Markov E=    -410.2681715     t=   580043.7
Qu     140786 E=     -405.4927794826 steps=  448 RMS= 0.98745E-03 Markov E=    -410.2681715     t=   580045.2
Qu     140787 E=     -401.8500474172 steps=  565 RMS= 0.99522E-03 Markov E=    -410.2681715     t=   580047.4
Qu     140788 E=     2931.7196789189 steps=  777 RMS= 0.87678E-03 Markov E=    -410.2681715     t=   580050.7
Qu     140789 E=     -390.0329508585 steps=  462 RMS= 0.99282E-03 Markov E=    -410.2681715     t=   580052.2
Qu     140790 E=     -410.2680903401 steps=  384 RMS= 0.85675E-03 Markov E=    -410.2681715     t=   580053.4
Qu     140791 E=     -410.1941026092 steps=  864 RMS= 0.91493E-03 Markov E=    -410.2680903     t=   580057.2
Qu     140792 E=     -389.5158517025 steps=  706 RMS= 0.92046E-03 Markov E=    -410.1941026     t=   580060.1
Qu     140793 E=     -393.1395706616 steps=  488 RMS= 0.89907E-03 Markov E=    -410.1941026     t=   580061.8
Qu     140794 E=     -400.0409056936 steps=  410 RMS= 0.99222E-03 Markov E=    -410.1941026     t=   580063.1
Qu     140795 E=     -400.9721340477 steps=  652 RMS= 0.73512E-03 Markov E=    -410.1941026     t=   580065.7
Qu     140796 E=     -405.5963504372 steps=  487 RMS= 0.93462E-03 Markov E=    -410.1941026     t=   580067.4
WARNING - Quench  140797  did not converge
Qu     140797 E= 13646200.2031804200 steps=10000 RMS=  39.289     Markov E=    -410.1941026     t=   580126.3
Qu     140798 E=     -393.6831098073 steps=  523 RMS= 0.92750E-03 Markov E=    -410.1941026     t=   580128.2
Qu     140799 E=     -395.7613234078 steps=  383 RMS= 0.98388E-03 Markov E=    -410.1941026     t=   580129.3
Qu     140800 E=     -410.2681094573 steps=  401 RMS= 0.99344E-03 Markov E=    -410.1941026     t=   580130.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     140801 E=     -394.7395487368 steps=  980 RMS= 0.81323E-03 Markov E=    -410.2681095     t=   580135.0
Qu     140802 E=     -404.7660282315 steps=  839 RMS= 0.84179E-03 Markov E=    -410.2681095     t=   580138.5
Qu     140803 E=     -388.5332853598 steps=  598 RMS= 0.89070E-03 Markov E=    -410.2681095     t=   580140.8
Qu     140804 E=     -405.4927875889 steps=  498 RMS= 0.99629E-03 Markov E=    -410.2681095     t=   580142.6
Qu     140805 E=     -405.5963538450 steps=  460 RMS= 0.68280E-03 Markov E=    -410.2681095     t=   580144.1
Qu     140806 E=     -410.2681214824 steps=  461 RMS= 0.92270E-03 Markov E=    -410.2681095     t=   580145.7
Qu     140807 E=     -405.5963441694 steps=  565 RMS= 0.83129E-03 Markov E=    -410.2681215     t=   580147.8
Qu     140808 E=     -410.2681109264 steps=  621 RMS= 0.81855E-03 Markov E=    -410.2681215     t=   580150.3
Qu     140809 E=     -395.3632601987 steps=  790 RMS= 0.95149E-03 Markov E=    -410.2681109     t=   580153.7
Qu     140810 E=     -408.1429749333 steps=  941 RMS= 0.99035E-03 Markov E=    -410.2681109     t=   580157.8
Qu     140811 E=     -405.4927971181 steps=  396 RMS= 0.87301E-03 Markov E=    -410.2681109     t=   580159.1
Qu     140812 E=     -404.2244768432 steps=  547 RMS= 0.58015E-03 Markov E=    -410.2681109     t=   580161.2
Qu     140813 E=     -392.0028530927 steps=  635 RMS= 0.90227E-03 Markov E=    -410.2681109     t=   580163.6
Qu     140814 E=     -397.2505526016 steps=  694 RMS= 0.72949E-03 Markov E=    -410.2681109     t=   580166.5
Qu     140815 E=     -405.5047553957 steps=  749 RMS= 0.94390E-03 Markov E=    -410.2681109     t=   580169.6
Qu     140816 E=     -404.6332984359 steps=  461 RMS= 0.95430E-03 Markov E=    -410.2681109     t=   580171.2
Qu     140817 E=     -397.9414013429 steps=  438 RMS= 0.87094E-03 Markov E=    -410.2681109     t=   580172.6
Qu     140818 E=     -405.6074073363 steps=  671 RMS= 0.81847E-03 Markov E=    -410.2681109     t=   580175.3
Qu     140819 E=     -405.4932240204 steps=  518 RMS= 0.90403E-03 Markov E=    -410.2681109     t=   580177.2
Qu     140820 E=     -398.8980110749 steps=  390 RMS= 0.97675E-03 Markov E=    -410.2681109     t=   580178.4
Qu     140821 E=     -400.2869500280 steps=  616 RMS= 0.79973E-03 Markov E=    -410.2681109     t=   580180.7
Qu     140822 E=     -405.4932193767 steps=  497 RMS= 0.84047E-03 Markov E=    -410.2681109     t=   580182.5
Qu     140823 E=     -399.6246976191 steps=  442 RMS= 0.96389E-03 Markov E=    -410.2681109     t=   580183.9
Qu     140824 E=     -410.1740235044 steps=  638 RMS= 0.85743E-03 Markov E=    -410.2681109     t=   580186.3
Qu     140825 E=     -400.1664619060 steps= 1020 RMS= 0.89778E-03 Markov E=    -410.1740235     t=   580190.9
Qu     140826 E=     -410.2681098624 steps=  349 RMS= 0.75469E-03 Markov E=    -410.1740235     t=   580191.9
Qu     140827 E=     -391.2974066468 steps=  608 RMS= 0.89818E-03 Markov E=    -410.2681099     t=   580194.2
Qu     140828 E=     -397.4922220775 steps=  820 RMS= 0.87312E-03 Markov E=    -410.2681099     t=   580197.7
Qu     140829 E=     -384.4278605654 steps=  955 RMS= 0.84336E-03 Markov E=    -410.2681099     t=   580201.9
Qu     140830 E=     -405.4928135106 steps=  495 RMS= 0.93922E-03 Markov E=    -410.2681099     t=   580203.6
Qu     140831 E=     -399.4606559176 steps=  613 RMS= 0.98294E-03 Markov E=    -410.2681099     t=   580206.0
Qu     140832 E=     -405.4928058287 steps=  468 RMS= 0.92763E-03 Markov E=    -410.2681099     t=   580207.6
Qu     140833 E=     -409.7870925930 steps=  410 RMS= 0.90736E-03 Markov E=    -410.2681099     t=   580208.8
Qu     140834 E=     -406.2155442742 steps=  419 RMS= 0.90365E-03 Markov E=    -410.2681099     t=   580210.2
Qu     140835 E=     -387.3591311628 steps=  525 RMS= 0.96242E-03 Markov E=    -410.2681099     t=   580212.0
Qu     140836 E=     -410.2680970011 steps=  347 RMS= 0.91234E-03 Markov E=    -410.2681099     t=   580213.0
Qu     140837 E=     -379.6874200082 steps=  898 RMS= 0.82920E-03 Markov E=    -410.2680970     t=   580217.0
Qu     140838 E=     -410.2680900059 steps=  317 RMS= 0.93527E-03 Markov E=    -410.2680970     t=   580217.9
Qu     140839 E=     -389.7864268376 steps=  552 RMS= 0.98674E-03 Markov E=    -410.2680900     t=   580220.0
Qu     140840 E=     -409.1723807635 steps=  394 RMS= 0.76887E-03 Markov E=    -410.2680900     t=   580221.2
Qu     140841 E=     -409.1723053846 steps=  363 RMS= 0.89797E-03 Markov E=    -409.1723808     t=   580222.3
Qu     140842 E=     -401.4180874259 steps=  514 RMS= 0.99166E-03 Markov E=    -409.1723054     t=   580224.1
Qu     140843 E=     -391.2430007736 steps=  687 RMS= 0.98827E-03 Markov E=    -409.1723054     t=   580227.0
Qu     140844 E=     -405.1699250413 steps=  515 RMS= 0.94137E-03 Markov E=    -409.1723054     t=   580228.9
Qu     140845 E=     -396.6195116728 steps=  454 RMS= 0.91776E-03 Markov E=    -409.1723054     t=   580230.4
Qu     140846 E=     -389.1834954723 steps=  595 RMS= 0.87105E-03 Markov E=    -409.1723054     t=   580232.6
Qu     140847 E=     -409.1723794995 steps=  346 RMS= 0.84372E-03 Markov E=    -409.1723054     t=   580233.6
Qu     140848 E=     -409.7871079474 steps=  473 RMS= 0.71340E-03 Markov E=    -409.1723795     t=   580235.3
Qu     140849 E=     -400.9653473331 steps=  488 RMS= 0.92294E-03 Markov E=    -409.7871079     t=   580236.9
Qu     140850 E=     -408.1821812524 steps=  494 RMS= 0.94642E-03 Markov E=    -409.7871079     t=   580238.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     140851 E=     -409.7871015101 steps=  407 RMS= 0.77574E-03 Markov E=    -409.7871079     t=   580239.9
Qu     140852 E=     -410.2681027910 steps=  478 RMS= 0.96678E-03 Markov E=    -409.7871015     t=   580241.6
Qu     140853 E=     -397.5231251622 steps=  426 RMS= 0.70825E-03 Markov E=    -410.2681028     t=   580242.9
Qu     140854 E=     -410.2681189321 steps=  388 RMS= 0.90497E-03 Markov E=    -410.2681028     t=   580244.1
Qu     140855 E=     -409.0827763334 steps=  813 RMS= 0.79184E-03 Markov E=    -410.2681189     t=   580247.6
Qu     140856 E=     -410.2681183536 steps=  389 RMS= 0.73378E-03 Markov E=    -409.0827763     t=   580248.8
Qu     140857 E=     -395.5212837278 steps=  388 RMS= 0.91725E-03 Markov E=    -410.2681184     t=   580250.0
Qu     140858 E=     -400.9801925026 steps=  633 RMS= 0.99562E-03 Markov E=    -410.2681184     t=   580252.5
Qu     140859 E=     -410.2680969378 steps=  300 RMS= 0.98994E-03 Markov E=    -410.2681184     t=   580253.3
Qu     140860 E=     -410.2681129513 steps=  326 RMS= 0.89387E-03 Markov E=    -410.2680969     t=   580254.3
Qu     140861 E=     -405.5017368677 steps=  449 RMS= 0.85361E-03 Markov E=    -410.2681130     t=   580255.8
Qu     140862 E=     -384.3746491472 steps=  513 RMS= 0.69204E-03 Markov E=    -410.2681130     t=   580257.6
Qu     140863 E=     -392.3606357574 steps=  548 RMS= 0.95451E-03 Markov E=    -410.2681130     t=   580259.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140864  did not converge
Qu     140864 E=   390544.0348160969 steps= 7777 RMS= 0.77996E-02 Markov E=    -410.2681130     t=   580303.5
Qu     140865 E=     -405.4928190709 steps=  448 RMS= 0.95162E-03 Markov E=    -410.2681130     t=   580305.0
Qu     140866 E=     -391.2967667001 steps=  589 RMS= 0.73177E-03 Markov E=    -410.2681130     t=   580307.2
Qu     140867 E=     -410.2325066560 steps=  568 RMS= 0.94516E-03 Markov E=    -410.2681130     t=   580309.3
Qu     140868 E=     -403.6247769125 steps=  594 RMS= 0.95092E-03 Markov E=    -410.2325067     t=   580311.7
Qu     140869 E=     -383.0895031499 steps=  552 RMS= 0.95050E-03 Markov E=    -410.2325067     t=   580313.7
Qu     140870 E=     -410.2680911621 steps=  408 RMS= 0.76358E-03 Markov E=    -410.2325067     t=   580315.0
Qu     140871 E=     -410.2681146183 steps=  486 RMS= 0.97275E-03 Markov E=    -410.2680912     t=   580316.7
Qu     140872 E=     -405.4927989053 steps=  482 RMS= 0.95405E-03 Markov E=    -410.2681146     t=   580318.4
Qu     140873 E=     -405.4928072587 steps=  420 RMS= 0.91833E-03 Markov E=    -405.4927989     t=   580319.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140874  did not converge
Qu     140874 E=  1061137.4603351080 steps= 7170 RMS= 0.44628E-01 Markov E=    -405.4928073     t=   580360.8
Qu     140875 E=     -405.5054811234 steps=  525 RMS= 0.96341E-03 Markov E=    -405.4928073     t=   580362.7
Qu     140876 E=     -410.2681222238 steps=  498 RMS= 0.86624E-03 Markov E=    -405.5054811     t=   580364.5
Qu     140877 E=     -410.2681202127 steps=  443 RMS= 0.95329E-03 Markov E=    -410.2681222     t=   580365.9
Qu     140878 E=     -410.2680858934 steps=  330 RMS= 0.88937E-03 Markov E=    -410.2681202     t=   580366.8
Qu     140879 E=     -410.2681186043 steps=  693 RMS= 0.87615E-03 Markov E=    -410.2680859     t=   580369.7
Qu     140880 E=     -387.0270400205 steps=  671 RMS= 0.81414E-03 Markov E=    -410.2681186     t=   580372.5
Qu     140881 E=     -393.9192204403 steps=  775 RMS= 0.95654E-03 Markov E=    -410.2681186     t=   580375.7
Qu     140882 E=     2975.2021592961 steps=  602 RMS= 0.94323E-03 Markov E=    -410.2681186     t=   580378.0
Qu     140883 E=     -405.4928368106 steps=  654 RMS= 0.84893E-03 Markov E=    -410.2681186     t=   580380.7
Qu     140884 E=     -392.4359112551 steps=  782 RMS= 0.99210E-03 Markov E=    -410.2681186     t=   580384.1
Qu     140885 E=     -397.8982932764 steps=  584 RMS= 0.88536E-03 Markov E=    -410.2681186     t=   580386.3
Qu     140886 E=     -409.9433312125 steps=  926 RMS= 0.93459E-03 Markov E=    -410.2681186     t=   580390.4
Qu     140887 E=     -400.0408775331 steps=  555 RMS= 0.97431E-03 Markov E=    -409.9433312     t=   580392.5
Qu     140888 E=     -398.2903948519 steps=  460 RMS= 0.72686E-03 Markov E=    -409.9433312     t=   580394.1
WARNING - Quench  140889  did not converge
Qu     140889 E=   940724.5751348158 steps=10000 RMS= 0.44898     Markov E=    -409.9433312     t=   580451.4
Qu     140890 E=     -395.5215612903 steps=  692 RMS= 0.67063E-03 Markov E=    -409.9433312     t=   580454.2
Qu     140891 E=     -405.5963177782 steps=  387 RMS= 0.76874E-03 Markov E=    -409.9433312     t=   580455.4
Qu     140892 E=     -410.8175789416 steps=  407 RMS= 0.93339E-03 Markov E=    -409.9433312     t=   580456.7
Qu     140893 E=     2103.6762531376 steps=  784 RMS= 0.64990E-03 Markov E=    -410.8175789     t=   580460.0
Qu     140894 E=     -394.1262932759 steps=  692 RMS= 0.94076E-03 Markov E=    -410.8175789     t=   580462.8
Qu     140895 E=   147605.0702353068 steps= 3868 RMS= 0.66621E-03 Markov E=    -410.8175789     t=   580484.2
Qu     140896 E=     -387.8249116538 steps=  591 RMS= 0.87372E-03 Markov E=    -410.8175789     t=   580486.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140897  did not converge
Qu     140897 E=     -387.0820257320 steps=  986 RMS= 0.99848E-01 Markov E=    -410.8175789     t=   580491.0
Qu     140898 E=     -410.8176142370 steps=  421 RMS= 0.85348E-03 Markov E=    -410.8175789     t=   580492.3
Qu     140899 E=     -410.8175998154 steps=  412 RMS= 0.87024E-03 Markov E=    -410.8176142     t=   580493.6
Qu     140900 E=     -405.5963483406 steps=  416 RMS= 0.83162E-03 Markov E=    -410.8175998     t=   580494.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     140901 E=     -397.0777782239 steps=  435 RMS= 0.99861E-03 Markov E=    -410.8175998     t=   580496.4
Qu     140902 E=     -410.8176031440 steps=  294 RMS= 0.95799E-03 Markov E=    -410.8175998     t=   580497.1
Qu     140903 E=     -385.9696631969 steps=  516 RMS= 0.82785E-03 Markov E=    -410.8176031     t=   580499.0
Qu     140904 E=     -410.8175837905 steps=  350 RMS= 0.81994E-03 Markov E=    -410.8176031     t=   580500.0
Qu     140905 E=     -405.3508312098 steps=  783 RMS= 0.80217E-03 Markov E=    -410.8175838     t=   580503.3
Qu     140906 E=     -410.3899183105 steps=  391 RMS= 0.91996E-03 Markov E=    -410.8175838     t=   580504.5
Qu     140907 E=     -380.9205460347 steps=  740 RMS= 0.59130E-03 Markov E=    -410.8175838     t=   580507.6
Qu     140908 E=     -393.4270406665 steps=  603 RMS= 0.67679E-03 Markov E=    -410.8175838     t=   580510.0
Qu     140909 E=     -401.3171110996 steps=  405 RMS= 0.66128E-03 Markov E=    -410.8175838     t=   580511.3
Qu     140910 E=     -405.6076999755 steps=  696 RMS= 0.72202E-03 Markov E=    -410.8175838     t=   580514.1
Qu     140911 E=     -405.5964283495 steps=  686 RMS= 0.96115E-03 Markov E=    -410.8175838     t=   580516.9
Qu     140912 E=     -410.8176190118 steps=  371 RMS= 0.90649E-03 Markov E=    -410.8175838     t=   580518.0
Qu     140913 E=     -397.0777997878 steps=  412 RMS= 0.66284E-03 Markov E=    -410.8176190     t=   580519.3
Qu     140914 E=     -397.6292503372 steps=  530 RMS= 0.93621E-03 Markov E=    -410.8176190     t=   580521.2
Qu     140915 E=     -394.1264210261 steps=  741 RMS= 0.75381E-03 Markov E=    -410.8176190     t=   580524.3
Qu     140916 E=     -390.5839349283 steps=  587 RMS= 0.99169E-03 Markov E=    -410.8176190     t=   580526.5
Qu     140917 E=     -405.6075395405 steps=  570 RMS= 0.79577E-03 Markov E=    -410.8176190     t=   580528.7
Qu     140918 E=     -393.6799456517 steps=  599 RMS= 0.75695E-03 Markov E=    -410.8176190     t=   580531.0
Qu     140919 E=     -405.5963276092 steps=  528 RMS= 0.87655E-03 Markov E=    -410.8176190     t=   580532.9
Qu     140920 E=     -382.3633653566 steps=  633 RMS= 0.82796E-03 Markov E=    -410.8176190     t=   580535.4
Qu     140921 E=     -410.8176012607 steps=  379 RMS= 0.95818E-03 Markov E=    -410.8176190     t=   580536.6
Qu     140922 E=     -410.8176181760 steps=  477 RMS= 0.96323E-03 Markov E=    -410.8176013     t=   580538.2
Qu     140923 E=     -390.9515860973 steps=  560 RMS= 0.96490E-03 Markov E=    -410.8176182     t=   580540.3
Qu     140924 E=     -400.9779805597 steps=  863 RMS= 0.98172E-03 Markov E=    -410.8176182     t=   580544.2
Qu     140925 E=     -400.9721237124 steps=  618 RMS= 0.90133E-03 Markov E=    -410.8176182     t=   580546.6
Qu     140926 E=     -410.8176599256 steps=  495 RMS= 0.94822E-03 Markov E=    -410.8176182     t=   580548.4
Qu     140927 E=     -403.4414384448 steps=  457 RMS= 0.90325E-03 Markov E=    -410.8176599     t=   580549.9
Qu     140928 E=     -405.5963620167 steps=  434 RMS= 0.85176E-03 Markov E=    -410.8176599     t=   580551.3
Qu     140929 E=     -410.8176245651 steps=  416 RMS= 0.81174E-03 Markov E=    -410.8176599     t=   580552.6
Qu     140930 E=     -410.8175983165 steps=  328 RMS= 0.77277E-03 Markov E=    -410.8176246     t=   580553.6
Qu     140931 E=     -410.8176900450 steps=  660 RMS= 0.90790E-03 Markov E=    -410.8175983     t=   580556.2
Qu     140932 E=     -405.5963214130 steps=  557 RMS= 0.98106E-03 Markov E=    -410.8176900     t=   580558.2
Qu     140933 E=     -385.5715225601 steps= 1027 RMS= 0.80989E-03 Markov E=    -410.8176900     t=   580563.3
Qu     140934 E=     -410.8176118365 steps=  354 RMS= 0.81382E-03 Markov E=    -410.8176900     t=   580564.3
Qu     140935 E=     -410.8176176769 steps=  436 RMS= 0.97570E-03 Markov E=    -410.8176118     t=   580565.7
Qu     140936 E=     -395.6410486896 steps=  634 RMS= 0.74884E-03 Markov E=    -410.8176177     t=   580568.2
Qu     140937 E=     -405.5963478717 steps=  515 RMS= 0.98314E-03 Markov E=    -410.8176177     t=   580570.0
Qu     140938 E=     -393.3773261189 steps=  435 RMS= 0.70354E-03 Markov E=    -410.8176177     t=   580571.4
Qu     140939 E=     -405.5964472041 steps=  628 RMS= 0.80245E-03 Markov E=    -410.8176177     t=   580573.9
Qu     140940 E=     -405.5963123124 steps=  579 RMS= 0.98935E-03 Markov E=    -410.8176177     t=   580576.1
Qu     140941 E=     -400.7859908067 steps=  352 RMS= 0.93381E-03 Markov E=    -410.8176177     t=   580577.1
Qu     140942 E=     -405.3429274777 steps=  805 RMS= 0.72556E-03 Markov E=    -410.8176177     t=   580580.4
Qu     140943 E=     -410.8176006819 steps=  329 RMS= 0.93460E-03 Markov E=    -410.8176177     t=   580581.3
Qu     140944 E=     -405.5963203442 steps=  458 RMS= 0.78360E-03 Markov E=    -410.8176007     t=   580582.8
Qu     140945 E=     -394.1262434246 steps=  681 RMS= 0.67374E-03 Markov E=    -410.8176007     t=   580585.5
Qu     140946 E=     -405.3179979391 steps=  815 RMS= 0.97227E-03 Markov E=    -410.8176007     t=   580588.9
Qu     140947 E=     -410.8176169082 steps=  482 RMS= 0.95191E-03 Markov E=    -410.8176007     t=   580590.6
Qu     140948 E=     -405.5963532560 steps=  435 RMS= 0.73726E-03 Markov E=    -410.8176169     t=   580592.0
Qu     140949 E=     -397.0778101303 steps=  475 RMS= 0.97558E-03 Markov E=    -410.8176169     t=   580593.7
Qu     140950 E=     -410.8177295139 steps=  738 RMS= 0.81505E-03 Markov E=    -410.8176169     t=   580596.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     140951 E=     -387.8027261039 steps=  533 RMS= 0.81766E-03 Markov E=    -410.8177295     t=   580598.7
Qu     140952 E=     -393.4228793272 steps=  445 RMS= 0.90393E-03 Markov E=    -410.8177295     t=   580600.1
Qu     140953 E=     -400.7097846875 steps=  743 RMS= 0.72912E-03 Markov E=    -410.8177295     t=   580603.3
Qu     140954 E=     -405.5962475096 steps=  421 RMS= 0.91998E-03 Markov E=    -410.8177295     t=   580604.6
Qu     140955 E=     -403.4414560502 steps=  352 RMS= 0.89574E-03 Markov E=    -410.8177295     t=   580605.6
Qu     140956 E=     2986.1767243453 steps=  822 RMS= 0.82695E-03 Markov E=    -410.8177295     t=   580609.2
Qu     140957 E=     -405.6074436419 steps=  702 RMS= 0.95882E-03 Markov E=    -410.8177295     t=   580612.1
Qu     140958 E=     -399.6743474958 steps=  448 RMS= 0.79187E-03 Markov E=    -410.8177295     t=   580613.6
Qu     140959 E=     -405.5963536704 steps=  543 RMS= 0.71419E-03 Markov E=    -410.8177295     t=   580615.6
Qu     140960 E=     3323.2111017611 steps=  834 RMS= 0.95303E-03 Markov E=    -410.8177295     t=   580619.2
Qu     140961 E=     -405.5963528687 steps=  808 RMS= 0.87869E-03 Markov E=    -410.8177295     t=   580622.7
Qu     140962 E=     -400.9720731949 steps=  673 RMS= 0.97256E-03 Markov E=    -410.8177295     t=   580625.4
Qu     140963 E=     -402.2480955950 steps=  349 RMS= 0.97807E-03 Markov E=    -410.8177295     t=   580626.4
Qu     140964 E=     -395.4338599843 steps=  684 RMS= 0.81717E-03 Markov E=    -410.8177295     t=   580629.2
Qu     140965 E=     -410.8176031803 steps=  361 RMS= 0.89772E-03 Markov E=    -410.8177295     t=   580630.2
Qu     140966 E=     -403.4414411171 steps=  352 RMS= 0.95194E-03 Markov E=    -410.8176032     t=   580631.2
Qu     140967 E=     -403.4414257504 steps=  452 RMS= 0.96939E-03 Markov E=    -410.8176032     t=   580632.7
Qu     140968 E=     -410.8176081186 steps=  371 RMS= 0.85490E-03 Markov E=    -410.8176032     t=   580633.8
Qu     140969 E=     -405.6075310993 steps=  523 RMS= 0.88518E-03 Markov E=    -410.8176081     t=   580635.7
Qu     140970 E=     -410.8176340762 steps= 1103 RMS= 0.71053E-03 Markov E=    -410.8176081     t=   580640.8
Qu     140971 E=     -405.5963617658 steps=  453 RMS= 0.98968E-03 Markov E=    -410.8176341     t=   580642.3
Qu     140972 E=     -405.5970729061 steps=  450 RMS= 0.94550E-03 Markov E=    -410.8176341     t=   580643.8
Qu     140973 E=     -410.8176124662 steps=  480 RMS= 0.83486E-03 Markov E=    -410.8176341     t=   580645.4
Qu     140974 E=     -382.3633862592 steps=  667 RMS= 0.98274E-03 Markov E=    -410.8176125     t=   580648.0
Qu     140975 E=     -409.7792869971 steps=  479 RMS= 0.95157E-03 Markov E=    -410.8176125     t=   580649.7
Qu     140976 E=     2088.2985588397 steps=  406 RMS= 0.72479E-03 Markov E=    -409.7792870     t=   580650.9
Qu     140977 E=     -382.6820473326 steps= 1010 RMS= 0.96939E-03 Markov E=    -409.7792870     t=   580655.5
Qu     140978 E=     -391.0300635853 steps=  421 RMS= 0.87645E-03 Markov E=    -409.7792870     t=   580656.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140979  did not converge
Qu     140979 E=   557873.4542016223 steps= 4837 RMS= 0.58927E-02 Markov E=    -409.7792870     t=   580684.3
Qu     140980 E=     -396.7740556422 steps=  385 RMS= 0.99217E-03 Markov E=    -409.7792870     t=   580685.4
Qu     140981 E=     -401.7051461850 steps=  450 RMS= 0.92761E-03 Markov E=    -409.7792870     t=   580686.9
Qu     140982 E=     -405.2985099358 steps=  359 RMS= 0.97004E-03 Markov E=    -409.7792870     t=   580688.0
Qu     140983 E=     -389.6297214541 steps=  438 RMS= 0.99255E-03 Markov E=    -409.7792870     t=   580689.3
Qu     140984 E=     -409.7792552910 steps=  324 RMS= 0.84215E-03 Markov E=    -409.7792870     t=   580690.2
Qu     140985 E=     -379.7561116339 steps=  571 RMS= 0.90929E-03 Markov E=    -409.7792553     t=   580692.4
Qu     140986 E=     -410.3899119556 steps=  466 RMS= 0.90285E-03 Markov E=    -409.7792553     t=   580694.0
Qu     140987 E=     -392.9387847353 steps=  750 RMS= 0.93660E-03 Markov E=    -410.3899120     t=   580697.2
Qu     140988 E=     -410.3899035549 steps=  401 RMS= 0.90609E-03 Markov E=    -410.3899120     t=   580698.4
Qu     140989 E=     -381.7247103314 steps=  518 RMS= 0.97311E-03 Markov E=    -410.3899036     t=   580700.3
Qu     140990 E=     -410.3899081578 steps=  400 RMS= 0.95589E-03 Markov E=    -410.3899036     t=   580701.6
Qu     140991 E=     -405.9847937765 steps=  572 RMS= 0.96751E-03 Markov E=    -410.3899082     t=   580703.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  140992  did not converge
Qu     140992 E=   414869.8133033263 steps= 5611 RMS= 0.38682E-02 Markov E=    -405.9847938     t=   580735.5
Qu     140993 E=     -405.9997418280 steps=  631 RMS= 0.92999E-03 Markov E=    -405.9847938     t=   580737.9
Qu     140994 E=     -406.0022627582 steps=  858 RMS= 0.90611E-03 Markov E=    -405.9997418     t=   580741.6
Qu     140995 E=     -392.2615885735 steps=  714 RMS= 0.89516E-03 Markov E=    -406.0022628     t=   580744.6
Qu     140996 E=     -405.9848248909 steps=  495 RMS= 0.89926E-03 Markov E=    -406.0022628     t=   580746.3
Qu     140997 E=     -405.9848168716 steps=  513 RMS= 0.90397E-03 Markov E=    -405.9848249     t=   580748.2
Qu     140998 E=   147604.3020910291 steps= 3886 RMS= 0.81815E-03 Markov E=    -405.9848169     t=   580769.8
Qu     140999 E=     -380.9824899639 steps=  627 RMS= 0.99456E-03 Markov E=    -405.9848169     t=   580772.3
Qu     141000 E=     -402.1644224864 steps=  473 RMS= 0.77683E-03 Markov E=    -405.9848169     t=   580773.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     141001 E=     -405.9848432743 steps=  536 RMS= 0.92404E-03 Markov E=    -405.9848169     t=   580775.9
Qu     141002 E=     2971.9964798007 steps=  698 RMS= 0.79341E-03 Markov E=    -405.9848433     t=   580778.7
Qu     141003 E=     2972.8526928653 steps=  405 RMS= 0.93581E-03 Markov E=    -405.9848433     t=   580780.4
Qu     141004 E=     -405.8636020271 steps=  440 RMS= 0.94592E-03 Markov E=    -405.9848433     t=   580781.8
Qu     141005 E=     -380.9753853253 steps=  682 RMS= 0.77321E-03 Markov E=    -405.8636020     t=   580784.6
Qu     141006 E=     -409.7871004222 steps=  398 RMS= 0.93893E-03 Markov E=    -405.8636020     t=   580785.8
Qu     141007 E=     -405.8647143320 steps=  683 RMS= 0.89374E-03 Markov E=    -409.7871004     t=   580788.6
Qu     141008 E=     -405.9649338539 steps=  907 RMS= 0.80089E-03 Markov E=    -409.7871004     t=   580792.6
Qu     141009 E=     -405.8636100717 steps=  503 RMS= 0.92830E-03 Markov E=    -409.7871004     t=   580794.4
Qu     141010 E=     -409.7870638587 steps=  506 RMS= 0.94795E-03 Markov E=    -409.7871004     t=   580796.3
Qu     141011 E=     -402.5200392795 steps=  666 RMS= 0.62258E-03 Markov E=    -409.7870639     t=   580799.0
Qu     141012 E=     -396.6956920491 steps=  649 RMS= 0.96456E-03 Markov E=    -409.7870639     t=   580801.6
Qu     141013 E=     -405.8647141045 steps=  502 RMS= 0.74080E-03 Markov E=    -409.7870639     t=   580803.4
Qu     141014 E=     -410.3899071805 steps=  405 RMS= 0.89874E-03 Markov E=    -409.7870639     t=   580804.6
Qu     141015 E=     -410.3899315600 steps=  367 RMS= 0.89052E-03 Markov E=    -410.3899072     t=   580805.7
Qu     141016 E=     -397.3639203439 steps=  406 RMS= 0.92311E-03 Markov E=    -410.3899316     t=   580806.9
Qu     141017 E=     -405.9848325488 steps=  693 RMS= 0.89684E-03 Markov E=    -410.3899316     t=   580809.7
Qu     141018 E=     -410.3898997183 steps=  342 RMS= 0.96936E-03 Markov E=    -410.3899316     t=   580810.7
Qu     141019 E=     -390.8849287249 steps=  756 RMS= 0.97161E-03 Markov E=    -410.3898997     t=   580813.8
Qu     141020 E=     -387.0124270680 steps=  440 RMS= 0.96781E-03 Markov E=    -410.3898997     t=   580815.3
Qu     141021 E=     -408.4451829552 steps=  508 RMS= 0.96150E-03 Markov E=    -410.3898997     t=   580817.0
Qu     141022 E=     -392.2873129587 steps=  667 RMS= 0.82575E-03 Markov E=    -410.3898997     t=   580819.7
Qu     141023 E=   147682.9300098013 steps= 4202 RMS= 0.96927E-03 Markov E=    -410.3898997     t=   580842.7
Qu     141024 E=     -405.9848467727 steps=  556 RMS= 0.97421E-03 Markov E=    -410.3898997     t=   580844.8
Qu     141025 E=     -410.3899239981 steps=  419 RMS= 0.98933E-03 Markov E=    -410.3898997     t=   580846.2
Qu     141026 E=     -398.7856873519 steps=  428 RMS= 0.67389E-03 Markov E=    -410.3899240     t=   580847.6
Qu     141027 E=     3294.1434726775 steps=  825 RMS= 0.67152E-03 Markov E=    -410.3899240     t=   580851.0
Qu     141028 E=     -387.5724639002 steps=  531 RMS= 0.93997E-03 Markov E=    -410.3899240     t=   580852.9
Qu     141029 E=     -394.6301855348 steps=  439 RMS= 0.95339E-03 Markov E=    -410.3899240     t=   580854.3
Qu     141030 E=     -405.9848420984 steps=  463 RMS= 0.97631E-03 Markov E=    -410.3899240     t=   580855.8
Qu     141031 E=     -405.9858695194 steps=  501 RMS= 0.73794E-03 Markov E=    -410.3899240     t=   580857.6
Qu     141032 E=     -410.3899205915 steps=  461 RMS= 0.98586E-03 Markov E=    -410.3899240     t=   580859.1
Qu     141033 E=     -397.3639168107 steps=  390 RMS= 0.82736E-03 Markov E=    -410.3899206     t=   580860.3
Qu     141034 E=     -405.9848565943 steps=  453 RMS= 0.94017E-03 Markov E=    -410.3899206     t=   580861.7
Qu     141035 E=     -391.4029650651 steps=  487 RMS= 0.79060E-03 Markov E=    -410.3899206     t=   580863.4
Qu     141036 E=     -405.9848485558 steps=  590 RMS= 0.79198E-03 Markov E=    -410.3899206     t=   580865.6
Qu     141037 E=     -405.9848151720 steps=  555 RMS= 0.93342E-03 Markov E=    -410.3899206     t=   580867.6
Qu     141038 E=     -390.1736286348 steps=  487 RMS= 0.81494E-03 Markov E=    -410.3899206     t=   580869.3
Qu     141039 E=     -410.3899148377 steps=  347 RMS= 0.95478E-03 Markov E=    -410.3899206     t=   580870.3
Qu     141040 E=     -397.3638744733 steps=  376 RMS= 0.87841E-03 Markov E=    -410.3899148     t=   580871.4
Qu     141041 E=     -410.3898937142 steps=  330 RMS= 0.93356E-03 Markov E=    -410.3899148     t=   580872.3
Qu     141042 E=     -397.3639089805 steps=  706 RMS= 0.95789E-03 Markov E=    -410.3898937     t=   580875.1
Qu     141043 E=     -410.3899282495 steps=  301 RMS= 0.92454E-03 Markov E=    -410.3898937     t=   580875.9
WARNING - Quench  141044  did not converge
Qu     141044 E=   971696.5263443786 steps=10000 RMS=  1.3913     Markov E=    -410.3899282     t=   580931.4
Qu     141045 E=     -397.3638805997 steps=  420 RMS= 0.85969E-03 Markov E=    -410.3899282     t=   580932.7
Qu     141046 E=     -387.0377540708 steps=  589 RMS= 0.90275E-03 Markov E=    -410.3899282     t=   580934.8
Qu     141047 E=     -410.3899276997 steps=  371 RMS= 0.88339E-03 Markov E=    -410.3899282     t=   580935.9
Qu     141048 E=     -410.3899314861 steps=  347 RMS= 0.95448E-03 Markov E=    -410.3899277     t=   580936.9
Qu     141049 E=     -410.3899241563 steps=  331 RMS= 0.98411E-03 Markov E=    -410.3899315     t=   580937.8
Qu     141050 E=     -397.8526467858 steps=  589 RMS= 0.85884E-03 Markov E=    -410.3899242     t=   580940.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     141051 E=     -410.3899320629 steps=  373 RMS= 0.85646E-03 Markov E=    -410.3899242     t=   580941.1
Qu     141052 E=     -405.9848499212 steps=  501 RMS= 0.94970E-03 Markov E=    -410.3899321     t=   580942.8
Qu     141053 E=     -410.3899415865 steps=  560 RMS= 0.97569E-03 Markov E=    -410.3899321     t=   580944.9
Qu     141054 E=     -410.3898942857 steps=  363 RMS= 0.94500E-03 Markov E=    -410.3899416     t=   580945.9
Qu     141055 E=     -405.9858564204 steps=  444 RMS= 0.98262E-03 Markov E=    -410.3898943     t=   580947.4
Qu     141056 E=     -410.3899042918 steps=  307 RMS= 0.97705E-03 Markov E=    -410.3898943     t=   580948.2
Qu     141057 E=     -402.4579880142 steps=  552 RMS= 0.81589E-03 Markov E=    -410.3899043     t=   580950.2
Qu     141058 E=     -405.0445101432 steps=  960 RMS= 0.93141E-03 Markov E=    -410.3899043     t=   580954.4
Qu     141059 E=     -410.3899094229 steps=  308 RMS= 0.80620E-03 Markov E=    -410.3899043     t=   580955.3
Qu     141060 E=     2103.9721392457 steps=  747 RMS= 0.94572E-03 Markov E=    -410.3899094     t=   580958.3
Qu     141061 E=     6680.3934518864 steps=  732 RMS= 0.87363E-03 Markov E=    -410.3899094     t=   580961.2
Qu     141062 E=     -402.1148669962 steps=  512 RMS= 0.77693E-03 Markov E=    -410.3899094     t=   580962.9
Qu     141063 E=     -405.9848621049 steps=  758 RMS= 0.84169E-03 Markov E=    -410.3899094     t=   580966.0
Qu     141064 E=     -403.3427934474 steps=  613 RMS= 0.99315E-03 Markov E=    -410.3899094     t=   580968.4
Qu     141065 E=     -409.7870963506 steps=  402 RMS= 0.94431E-03 Markov E=    -410.3899094     t=   580969.6
Qu     141066 E=     -404.1062195478 steps=  480 RMS= 0.87680E-03 Markov E=    -409.7870964     t=   580971.2
Qu     141067 E=     -409.7871010558 steps=  377 RMS= 0.68868E-03 Markov E=    -409.7870964     t=   580972.3
Qu     141068 E=     -405.9858662222 steps=  516 RMS= 0.97300E-03 Markov E=    -409.7871011     t=   580974.1
Qu     141069 E=     -385.8634779237 steps=  736 RMS= 0.84920E-03 Markov E=    -409.7871011     t=   580977.0
Qu     141070 E=     -405.9848516354 steps=  709 RMS= 0.99781E-03 Markov E=    -409.7871011     t=   580979.9
Qu     141071 E=     -409.7870772068 steps=  399 RMS= 0.97774E-03 Markov E=    -409.7871011     t=   580981.1
Qu     141072 E=     -406.2054926039 steps=  686 RMS= 0.97690E-03 Markov E=    -409.7870772     t=   580983.9
Qu     141073 E=     2108.3490451113 steps=  776 RMS= 0.88434E-03 Markov E=    -409.7870772     t=   580987.1
Qu     141074 E=     -409.7870970196 steps=  382 RMS= 0.78491E-03 Markov E=    -409.7870772     t=   580988.2
Qu     141075 E=     -409.7870892101 steps=  348 RMS= 0.87471E-03 Markov E=    -409.7870970     t=   580989.2
Qu     141076 E=     -393.8344744447 steps=  595 RMS= 0.84294E-03 Markov E=    -409.7870892     t=   580991.4
Qu     141077 E=     -410.2680971942 steps=  392 RMS= 0.93919E-03 Markov E=    -409.7870892     t=   580992.6
Qu     141078 E=     -405.4928124030 steps=  678 RMS= 0.89103E-03 Markov E=    -410.2680972     t=   580995.3
Qu     141079 E=     -405.5963084221 steps=  486 RMS= 0.85537E-03 Markov E=    -410.2680972     t=   580996.9
Qu     141080 E=     -407.7959024142 steps=  363 RMS= 0.78600E-03 Markov E=    -410.2680972     t=   580998.0
Qu     141081 E=     -408.6710075440 steps=  487 RMS= 0.89535E-03 Markov E=    -410.2680972     t=   580999.6
Qu     141082 E=     -400.2445606194 steps=  470 RMS= 0.80191E-03 Markov E=    -410.2680972     t=   581001.1
Qu     141083 E=     -410.2681082984 steps=  325 RMS= 0.87142E-03 Markov E=    -410.2680972     t=   581002.0
Qu     141084 E=     -410.2681101270 steps=  361 RMS= 0.92762E-03 Markov E=    -410.2681083     t=   581003.1
Qu     141085 E=     -405.4928147396 steps=  521 RMS= 0.77366E-03 Markov E=    -410.2681101     t=   581004.9
Qu     141086 E=     -410.2681067749 steps=  334 RMS= 0.82377E-03 Markov E=    -410.2681101     t=   581005.8
Qu     141087 E=     -405.4947746156 steps=  680 RMS= 0.88989E-03 Markov E=    -410.2681068     t=   581008.5
Qu     141088 E=     -397.9414394149 steps=  598 RMS= 0.87539E-03 Markov E=    -410.2681068     t=   581010.7
Qu     141089 E=     -405.4927984278 steps=  414 RMS= 0.97366E-03 Markov E=    -410.2681068     t=   581012.0
Qu     141090 E=     -405.4928114559 steps=  393 RMS= 0.82897E-03 Markov E=    -410.2681068     t=   581013.2
Qu     141091 E=     -404.7690788936 steps=  865 RMS= 0.81693E-03 Markov E=    -410.2681068     t=   581016.7
Qu     141092 E=     -398.6901091948 steps=  990 RMS= 0.94942E-03 Markov E=    -410.2681068     t=   581021.1
Qu     141093 E=     -410.2680962469 steps=  365 RMS= 0.86798E-03 Markov E=    -410.2681068     t=   581022.1
Qu     141094 E=     -389.0199354759 steps=  819 RMS= 0.82566E-03 Markov E=    -410.2680962     t=   581025.6
Qu     141095 E=     -388.4663994944 steps=  696 RMS= 0.85689E-03 Markov E=    -410.2680962     t=   581028.3
Qu     141096 E=     -398.6085041174 steps=  524 RMS= 0.95734E-03 Markov E=    -410.2680962     t=   581030.2
Qu     141097 E=     -410.2680986527 steps=  404 RMS= 0.98653E-03 Markov E=    -410.2680962     t=   581031.4
Qu     141098 E=     -405.4928210080 steps=  462 RMS= 0.84454E-03 Markov E=    -410.2680987     t=   581032.9
Qu     141099 E=     -410.2681172382 steps=  377 RMS= 0.99873E-03 Markov E=    -410.2680987     t=   581034.0
Qu     141100 E=     -405.4927975292 steps=  430 RMS= 0.94653E-03 Markov E=    -410.2681172     t=   581035.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     141101 E=     -399.2994689446 steps=  407 RMS= 0.98451E-03 Markov E=    -410.2681172     t=   581036.7
Qu     141102 E=     -410.2681100598 steps=  403 RMS= 0.78940E-03 Markov E=    -410.2681172     t=   581037.9
Qu     141103 E=     -410.2681199102 steps=  411 RMS= 0.92142E-03 Markov E=    -410.2681101     t=   581039.1
Qu     141104 E=     -410.2681241426 steps=  511 RMS= 0.98676E-03 Markov E=    -410.2681199     t=   581040.9
Qu     141105 E=     -404.1672017889 steps=  463 RMS= 0.98348E-03 Markov E=    -410.2681241     t=   581042.4
Qu     141106 E=     -404.2291659495 steps=  670 RMS= 0.87713E-03 Markov E=    -410.2681241     t=   581045.1
Qu     141107 E=     -403.6247669104 steps=  450 RMS= 0.97492E-03 Markov E=    -410.2681241     t=   581046.5
Qu     141108 E=     -405.4927981826 steps=  383 RMS= 0.90745E-03 Markov E=    -410.2681241     t=   581047.6
Qu     141109 E=     -403.6247455062 steps=  351 RMS= 0.83158E-03 Markov E=    -410.2681241     t=   581048.6
Qu     141110 E=     -405.5075410950 steps=  378 RMS= 0.92799E-03 Markov E=    -410.2681241     t=   581049.8
Qu     141111 E=     -410.2681899856 steps=  979 RMS= 0.99441E-03 Markov E=    -410.2681241     t=   581054.0
Qu     141112 E=     -405.5963593375 steps=  570 RMS= 0.90228E-03 Markov E=    -410.2681900     t=   581056.1
Qu     141113 E=     -387.4923914614 steps=  714 RMS= 0.87832E-03 Markov E=    -410.2681900     t=   581059.0
Qu     141114 E=     -375.5837418668 steps=  621 RMS= 0.98663E-03 Markov E=    -410.2681900     t=   581061.3
Qu     141115 E=     -395.0008085597 steps=  524 RMS= 0.67076E-03 Markov E=    -410.2681900     t=   581063.2
Qu     141116 E=     -405.4927930059 steps=  427 RMS= 0.77058E-03 Markov E=    -410.2681900     t=   581064.5
Qu     141117 E=     -397.6396055582 steps=  707 RMS= 0.83579E-03 Markov E=    -410.2681900     t=   581067.4
Qu     141118 E=     -394.2629827954 steps=  485 RMS= 0.91265E-03 Markov E=    -410.2681900     t=   581069.0
Qu     141119 E=     -399.9848298711 steps=  365 RMS= 0.99902E-03 Markov E=    -410.2681900     t=   581070.0
Qu     141120 E=     -410.2681185781 steps=  422 RMS= 0.99877E-03 Markov E=    -410.2681900     t=   581071.4
Qu     141121 E=     -410.2680861081 steps=  345 RMS= 0.80342E-03 Markov E=    -410.2681186     t=   581072.4
Qu     141122 E=     -402.3864262806 steps=  734 RMS= 0.97962E-03 Markov E=    -410.2680861     t=   581075.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141123  did not converge
Qu     141123 E=   406943.1647729113 steps= 9458 RMS= 0.30851E-02 Markov E=    -410.2680861     t=   581126.1
WARNING - Quench  141124  did not converge
Qu     141124 E=   940731.6466247616 steps=10000 RMS= 0.86506E-01 Markov E=    -410.2680861     t=   581180.2
Qu     141125 E=     -393.9604948106 steps=  761 RMS= 0.82607E-03 Markov E=    -410.2680861     t=   581183.4
Qu     141126 E=     -410.2680928572 steps=  358 RMS= 0.87622E-03 Markov E=    -410.2680861     t=   581184.4
Qu     141127 E=     -410.2681113139 steps=  357 RMS= 0.87460E-03 Markov E=    -410.2680929     t=   581185.5
Qu     141128 E=     -410.2681127369 steps=  400 RMS= 0.91972E-03 Markov E=    -410.2681113     t=   581186.7
Qu     141129 E=     -410.2680869064 steps=  351 RMS= 0.96975E-03 Markov E=    -410.2681127     t=   581187.7
Qu     141130 E=     -405.4927723035 steps=  409 RMS= 0.92824E-03 Markov E=    -410.2680869     t=   581189.0
Qu     141131 E=     -389.2874474799 steps=  453 RMS= 0.93528E-03 Markov E=    -410.2680869     t=   581190.4
Qu     141132 E=     -400.9721163312 steps=  677 RMS= 0.81434E-03 Markov E=    -410.2680869     t=   581193.1
Qu     141133 E=     -405.4928179609 steps=  550 RMS= 0.93812E-03 Markov E=    -410.2680869     t=   581195.1
Qu     141134 E=     -381.3200933892 steps=  812 RMS= 0.83949E-03 Markov E=    -410.2680869     t=   581198.5
Qu     141135 E=     -405.4107592001 steps=  813 RMS= 0.91982E-03 Markov E=    -410.2680869     t=   581201.8
Qu     141136 E=     -410.2680810572 steps=  344 RMS= 0.99868E-03 Markov E=    -410.2680869     t=   581202.8
Qu     141137 E=     -410.2680826856 steps=  336 RMS= 0.92427E-03 Markov E=    -410.2680811     t=   581203.7
Qu     141138 E=     -402.1148136405 steps=  628 RMS= 0.97248E-03 Markov E=    -410.2680827     t=   581206.1
Qu     141139 E=     -404.7239877312 steps=  628 RMS= 0.85364E-03 Markov E=    -410.2680827     t=   581208.6
Qu     141140 E=     -410.2680794043 steps=  286 RMS= 0.93366E-03 Markov E=    -410.2680827     t=   581209.3
Qu     141141 E=     -405.4928097209 steps=  517 RMS= 0.99257E-03 Markov E=    -410.2680794     t=   581211.1
Qu     141142 E=     -396.0112551143 steps=  741 RMS= 0.79390E-03 Markov E=    -410.2680794     t=   581214.1
Qu     141143 E=     -377.8251793541 steps=  924 RMS= 0.77546E-03 Markov E=    -410.2680794     t=   581218.0
Qu     141144 E=     -410.2681098334 steps=  407 RMS= 0.92544E-03 Markov E=    -410.2680794     t=   581219.2
Qu     141145 E=     -405.5018815057 steps=  767 RMS= 0.90232E-03 Markov E=    -410.2681098     t=   581222.3
Qu     141146 E=     -399.6649923055 steps=  424 RMS= 0.92041E-03 Markov E=    -410.2681098     t=   581223.6
Qu     141147 E=     -391.2966209496 steps=  728 RMS= 0.93556E-03 Markov E=    -410.2681098     t=   581226.5
Qu     141148 E=     -402.8702029205 steps=  533 RMS= 0.95317E-03 Markov E=    -410.2681098     t=   581228.4
Qu     141149 E=     -405.4927526974 steps=  432 RMS= 0.98411E-03 Markov E=    -410.2681098     t=   581229.8
Qu     141150 E=     3263.9064242520 steps=  949 RMS= 0.94004E-03 Markov E=    -410.2681098     t=   581234.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     141151 E=     -397.9414256863 steps=  684 RMS= 0.94379E-03 Markov E=    -410.2681098     t=   581236.7
Qu     141152 E=     -399.3656647729 steps=  854 RMS= 0.72740E-03 Markov E=    -410.2681098     t=   581240.3
Qu     141153 E=     -399.2295848528 steps=  460 RMS= 0.99416E-03 Markov E=    -410.2681098     t=   581241.8
Qu     141154 E=     -401.8312673988 steps=  534 RMS= 0.99308E-03 Markov E=    -410.2681098     t=   581243.8
Qu     141155 E=     -391.9321623785 steps=  965 RMS= 0.71835E-03 Markov E=    -410.2681098     t=   581248.0
Qu     141156 E=     -405.4927594418 steps=  521 RMS= 0.93337E-03 Markov E=    -410.2681098     t=   581249.8
Qu     141157 E=     -387.3245482512 steps=  592 RMS= 0.98992E-03 Markov E=    -410.2681098     t=   581252.0
Qu     141158 E=     -405.5963404141 steps=  546 RMS= 0.99419E-03 Markov E=    -410.2681098     t=   581254.0
Qu     141159 E=     -393.7766561507 steps= 1310 RMS= 0.99388E-03 Markov E=    -410.2681098     t=   581260.0
Qu     141160 E=     -410.2680932768 steps=  478 RMS= 0.98506E-03 Markov E=    -410.2681098     t=   581261.6
Qu     141161 E=     -405.5017384641 steps=  477 RMS= 0.85759E-03 Markov E=    -410.2680933     t=   581263.2
Qu     141162 E=     -391.2967343630 steps=  582 RMS= 0.56715E-03 Markov E=    -410.2680933     t=   581265.3
Qu     141163 E=     -405.4928104257 steps=  412 RMS= 0.75716E-03 Markov E=    -410.2680933     t=   581266.5
Qu     141164 E=     -405.4928120056 steps=  450 RMS= 0.95493E-03 Markov E=    -410.2680933     t=   581268.0
Qu     141165 E=     -409.7870716331 steps=  533 RMS= 0.87120E-03 Markov E=    -410.2680933     t=   581269.9
Qu     141166 E=     -405.9848333505 steps=  596 RMS= 0.93315E-03 Markov E=    -409.7870716     t=   581272.1
Qu     141167 E=     -405.8634142610 steps= 1256 RMS= 0.73186E-03 Markov E=    -409.7870716     t=   581277.8
Qu     141168 E=     -398.6900821110 steps=  719 RMS= 0.99912E-03 Markov E=    -409.7870716     t=   581280.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141169  did not converge
Qu     141169 E=   557884.5755824163 steps= 5931 RMS= 0.50755E-02 Markov E=    -409.7870716     t=   581312.7
Qu     141170 E=     -409.7870540330 steps=  264 RMS= 0.95155E-03 Markov E=    -409.7870716     t=   581313.3
Qu     141171 E=     -409.7870899173 steps=  419 RMS= 0.95949E-03 Markov E=    -409.7870540     t=   581314.6
Qu     141172 E=     -398.9853616914 steps=  713 RMS= 0.92528E-03 Markov E=    -409.7870899     t=   581317.5
Qu     141173 E=     -404.7240002737 steps=  578 RMS= 0.99794E-03 Markov E=    -409.7870899     t=   581319.7
Qu     141174 E=     2977.8541889822 steps=  768 RMS= 0.91306E-03 Markov E=    -409.7870899     t=   581322.8
Qu     141175 E=     -390.5846506410 steps=  571 RMS= 0.96785E-03 Markov E=    -409.7870899     t=   581324.9
Qu     141176 E=     -405.8635908256 steps=  484 RMS= 0.91365E-03 Markov E=    -409.7870899     t=   581326.5
Qu     141177 E=     -403.3428091028 steps=  430 RMS= 0.82871E-03 Markov E=    -405.8635908     t=   581327.9
Qu     141178 E=     -403.3427691115 steps=  671 RMS= 0.99404E-03 Markov E=    -403.3428091     t=   581330.5
Qu     141179 E=     -408.5352183893 steps=  380 RMS= 0.89472E-03 Markov E=    -403.3427691     t=   581331.6
Qu     141180 E=     2978.1345644642 steps=  718 RMS= 0.95648E-03 Markov E=    -408.5352184     t=   581334.5
Qu     141181 E=     3307.2470383632 steps=  574 RMS= 0.90058E-03 Markov E=    -408.5352184     t=   581336.6
Qu     141182 E=     -407.2080708232 steps=  544 RMS= 0.99449E-03 Markov E=    -408.5352184     t=   581338.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141183  did not converge
Qu     141183 E=   432065.3390295248 steps= 9268 RMS= 0.81253E-02 Markov E=    -408.5352184     t=   581389.3
Qu     141184 E=     -401.1764115277 steps=  733 RMS= 0.59017E-03 Markov E=    -408.5352184     t=   581392.3
Qu     141185 E=     -408.5352017456 steps=  352 RMS= 0.80466E-03 Markov E=    -408.5352184     t=   581393.3
Qu     141186 E=     3272.7835686265 steps=  714 RMS= 0.99127E-03 Markov E=    -408.5352017     t=   581396.2
Qu     141187 E=     -385.2066973434 steps=  667 RMS= 0.95102E-03 Markov E=    -408.5352017     t=   581398.9
Qu     141188 E=     -408.5352267675 steps=  500 RMS= 0.93170E-03 Markov E=    -408.5352017     t=   581400.6
Qu     141189 E=     -403.6751499187 steps=  446 RMS= 0.84612E-03 Markov E=    -408.5352268     t=   581402.0
Qu     141190 E=     -403.6751432434 steps=  676 RMS= 0.86264E-03 Markov E=    -408.5352268     t=   581404.7
Qu     141191 E=     -403.3428256874 steps=  415 RMS= 0.86361E-03 Markov E=    -408.5352268     t=   581405.9
Qu     141192 E=     -397.0068465550 steps=  665 RMS= 0.97748E-03 Markov E=    -408.5352268     t=   581408.5
Qu     141193 E=     2928.5838846406 steps=  865 RMS= 0.92416E-03 Markov E=    -408.5352268     t=   581412.2
Qu     141194 E=     -403.6247658406 steps=  490 RMS= 0.93271E-03 Markov E=    -408.5352268     t=   581413.8
Qu     141195 E=     -403.6751371544 steps=  442 RMS= 0.87897E-03 Markov E=    -408.5352268     t=   581415.3
Qu     141196 E=     -408.5352058042 steps=  357 RMS= 0.98527E-03 Markov E=    -408.5352268     t=   581416.3
Qu     141197 E=     -409.7847011098 steps=  423 RMS= 0.72149E-03 Markov E=    -408.5352058     t=   581417.6
Qu     141198 E=     -403.9027869387 steps=  514 RMS= 0.91864E-03 Markov E=    -409.7847011     t=   581419.4
Qu     141199 E=     -397.7623825033 steps=  584 RMS= 0.79981E-03 Markov E=    -409.7847011     t=   581421.5
Qu     141200 E=     -405.4387202782 steps=  435 RMS= 0.88314E-03 Markov E=    -409.7847011     t=   581422.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     141201 E=     -409.7846923396 steps=  348 RMS= 0.90788E-03 Markov E=    -409.7847011     t=   581424.0
Qu     141202 E=     -397.5370481888 steps=  645 RMS= 0.91919E-03 Markov E=    -409.7846923     t=   581426.4
Qu     141203 E=     -394.1295876832 steps=  416 RMS= 0.97687E-03 Markov E=    -409.7846923     t=   581427.7
Qu     141204 E=     -409.7846818377 steps=  352 RMS= 0.90235E-03 Markov E=    -409.7846923     t=   581428.7
Qu     141205 E=     -405.9858648560 steps=  505 RMS= 0.87370E-03 Markov E=    -409.7846818     t=   581430.5
Qu     141206 E=     -393.7592269236 steps=  522 RMS= 0.80821E-03 Markov E=    -409.7846818     t=   581432.3
Qu     141207 E=     -409.7846434474 steps=  310 RMS= 0.90678E-03 Markov E=    -409.7846818     t=   581433.2
Qu     141208 E=     -403.9027865188 steps=  388 RMS= 0.94417E-03 Markov E=    -409.7846434     t=   581434.3
Qu     141209 E=     -403.2690765073 steps=  437 RMS= 0.83213E-03 Markov E=    -409.7846434     t=   581435.7
Qu     141210 E=     -403.2690907104 steps=  427 RMS= 0.76794E-03 Markov E=    -409.7846434     t=   581437.0
Qu     141211 E=     -403.3428521920 steps=  846 RMS= 0.61637E-03 Markov E=    -409.7846434     t=   581440.6
Qu     141212 E=     -403.2690964544 steps=  554 RMS= 0.83445E-03 Markov E=    -409.7846434     t=   581442.6
Qu     141213 E=     -409.7846985325 steps=  347 RMS= 0.89257E-03 Markov E=    -409.7846434     t=   581443.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141214  did not converge
Qu     141214 E=   406242.3107957738 steps= 5687 RMS= 0.83228E-02 Markov E=    -409.7846985     t=   581475.0
Qu     141215 E=     -405.9848462990 steps=  462 RMS= 0.99210E-03 Markov E=    -409.7846985     t=   581476.5
Qu     141216 E=     -405.9858700832 steps=  513 RMS= 0.62679E-03 Markov E=    -409.7846985     t=   581478.2
Qu     141217 E=     -403.9027971911 steps=  409 RMS= 0.99470E-03 Markov E=    -409.7846985     t=   581479.5
Qu     141218 E=     -389.3343521994 steps=  688 RMS= 0.64184E-03 Markov E=    -409.7846985     t=   581482.1
Qu     141219 E=     -403.9027961196 steps=  478 RMS= 0.94312E-03 Markov E=    -409.7846985     t=   581483.7
Qu     141220 E=     -397.7626688959 steps=  612 RMS= 0.85235E-03 Markov E=    -409.7846985     t=   581486.0
Qu     141221 E=     -409.7846965802 steps=  397 RMS= 0.98738E-03 Markov E=    -409.7846985     t=   581487.2
Qu     141222 E=     -405.9848421735 steps=  487 RMS= 0.85835E-03 Markov E=    -409.7846966     t=   581488.9
Qu     141223 E=     -403.9028075223 steps=  428 RMS= 0.87369E-03 Markov E=    -409.7846966     t=   581490.2
Qu     141224 E=     -403.9027934973 steps=  612 RMS= 0.97950E-03 Markov E=    -409.7846966     t=   581492.5
Qu     141225 E=     -395.8737436612 steps=  381 RMS= 0.99035E-03 Markov E=    -409.7846966     t=   581493.6
Qu     141226 E=   147602.5031441654 steps= 3242 RMS= 0.89066E-03 Markov E=    -409.7846966     t=   581510.8
Qu     141227 E=     -409.7846873712 steps=  495 RMS= 0.69389E-03 Markov E=    -409.7846966     t=   581512.5
Qu     141228 E=     -409.7846893369 steps=  353 RMS= 0.72632E-03 Markov E=    -409.7846874     t=   581513.5
Qu     141229 E=     -403.9028138089 steps=  498 RMS= 0.94835E-03 Markov E=    -409.7846893     t=   581515.2
Qu     141230 E=     -399.2442092283 steps=  455 RMS= 0.88679E-03 Markov E=    -409.7846893     t=   581516.6
Qu     141231 E=     -409.7846801200 steps=  375 RMS= 0.87442E-03 Markov E=    -409.7846893     t=   581517.7
Qu     141232 E=     -378.0120826686 steps=  523 RMS= 0.81948E-03 Markov E=    -409.7846801     t=   581519.5
Qu     141233 E=     -403.4073843692 steps=  793 RMS= 0.99532E-03 Markov E=    -409.7846801     t=   581522.8
Qu     141234 E=     -403.9028073969 steps=  451 RMS= 0.81510E-03 Markov E=    -409.7846801     t=   581524.2
Qu     141235 E=     -405.9848375624 steps=  502 RMS= 0.95078E-03 Markov E=    -409.7846801     t=   581526.0
Qu     141236 E=     -403.9027924384 steps=  449 RMS= 0.99967E-03 Markov E=    -409.7846801     t=   581527.4
Qu     141237 E=     -395.3139677797 steps=  746 RMS= 0.85178E-03 Markov E=    -409.7846801     t=   581530.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141238  did not converge
Qu     141238 E=  1687966.9512165420 steps= 9792 RMS= 0.20806E-01 Markov E=    -409.7846801     t=   581584.1
Qu     141239 E=     -409.7847063056 steps=  431 RMS= 0.58395E-03 Markov E=    -409.7846801     t=   581585.5
Qu     141240 E=     -403.9028045416 steps=  443 RMS= 0.95982E-03 Markov E=    -409.7847063     t=   581586.9
Qu     141241 E=     -403.9028038235 steps=  489 RMS= 0.95476E-03 Markov E=    -409.7847063     t=   581588.6
Qu     141242 E=     -403.9028076485 steps=  469 RMS= 0.92713E-03 Markov E=    -409.7847063     t=   581590.1
Qu     141243 E=     -398.5470526594 steps=  511 RMS= 0.78612E-03 Markov E=    -409.7847063     t=   581591.8
Qu     141244 E=     -410.3905101675 steps=  490 RMS= 0.97496E-03 Markov E=    -409.7847063     t=   581593.5
Qu     141245 E=     -409.7870860386 steps=  421 RMS= 0.71565E-03 Markov E=    -410.3905102     t=   581594.8
Qu     141246 E=     -408.1126413567 steps=  398 RMS= 0.96899E-03 Markov E=    -409.7870860     t=   581596.0
Qu     141247 E=     -396.6984551219 steps=  408 RMS= 0.83869E-03 Markov E=    -408.1126414     t=   581597.2
Qu     141248 E=     -398.5652199033 steps=  567 RMS= 0.98144E-03 Markov E=    -408.1126414     t=   581599.3
Qu     141249 E=     -399.8019471547 steps=  460 RMS= 0.99197E-03 Markov E=    -408.1126414     t=   581600.8
Qu     141250 E=     -399.9968221654 steps=  718 RMS= 0.87920E-03 Markov E=    -408.1126414     t=   581603.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     141251 E=     -399.8019351200 steps=  395 RMS= 0.86749E-03 Markov E=    -408.1126414     t=   581604.8
Qu     141252 E=     -390.0257434643 steps=  675 RMS= 0.62793E-03 Markov E=    -408.1126414     t=   581607.4
Qu     141253 E=     -389.8392746509 steps=  684 RMS= 0.86737E-03 Markov E=    -408.1126414     t=   581610.2
Qu     141254 E=     -408.1126688860 steps=  325 RMS= 0.95747E-03 Markov E=    -408.1126414     t=   581611.1
Qu     141255 E=     -387.7874359279 steps=  809 RMS= 0.70762E-03 Markov E=    -408.1126689     t=   581614.5
Qu     141256 E=     -408.1126725175 steps=  362 RMS= 0.92514E-03 Markov E=    -408.1126689     t=   581615.5
Qu     141257 E=     -392.8973426751 steps=  384 RMS= 0.98140E-03 Markov E=    -408.1126725     t=   581616.7
Qu     141258 E=     -408.1126514285 steps=  289 RMS= 0.96723E-03 Markov E=    -408.1126725     t=   581617.4
Qu     141259 E=     -386.8837932979 steps=  728 RMS= 0.85165E-03 Markov E=    -408.1126514     t=   581620.4
Qu     141260 E=     -397.7928420930 steps=  633 RMS= 0.73259E-03 Markov E=    -408.1126514     t=   581622.8
Qu     141261 E=     -392.2957494536 steps=  859 RMS= 0.71461E-03 Markov E=    -408.1126514     t=   581626.5
Qu     141262 E=     -397.6412985535 steps=  570 RMS= 0.70704E-03 Markov E=    -408.1126514     t=   581628.6
Qu     141263 E=     -399.8019280674 steps=  476 RMS= 0.95433E-03 Markov E=    -408.1126514     t=   581630.2
Qu     141264 E=     -390.9348021760 steps=  533 RMS= 0.95726E-03 Markov E=    -408.1126514     t=   581632.1
Qu     141265 E=     -397.3987125505 steps=  451 RMS= 0.98481E-03 Markov E=    -408.1126514     t=   581633.6
Qu     141266 E=     -387.4291334724 steps=  614 RMS= 0.94642E-03 Markov E=    -408.1126514     t=   581635.9
Qu     141267 E=     -408.1126836317 steps=  456 RMS= 0.95807E-03 Markov E=    -408.1126514     t=   581637.4
Qu     141268 E=     -401.6950253689 steps=  547 RMS= 0.95805E-03 Markov E=    -408.1126836     t=   581639.4
Qu     141269 E=     -403.9074979665 steps=  421 RMS= 0.96990E-03 Markov E=    -408.1126836     t=   581640.7
Qu     141270 E=     -386.9512742557 steps=  608 RMS= 0.99852E-03 Markov E=    -408.1126836     t=   581643.0
Qu     141271 E=     -395.7339458381 steps=  484 RMS= 0.87162E-03 Markov E=    -408.1126836     t=   581644.6
Qu     141272 E=     -408.1126852615 steps=  337 RMS= 0.98297E-03 Markov E=    -408.1126836     t=   581645.5
Qu     141273 E=     -408.1127035753 steps=  520 RMS= 0.90373E-03 Markov E=    -408.1126853     t=   581647.3
Qu     141274 E=     -399.9968104909 steps=  511 RMS= 0.77448E-03 Markov E=    -408.1127036     t=   581649.1
Qu     141275 E=     -397.3367398993 steps=  614 RMS= 0.97872E-03 Markov E=    -408.1127036     t=   581651.4
Qu     141276 E=     -403.8816223452 steps=  663 RMS= 0.91800E-03 Markov E=    -408.1127036     t=   581654.0
Qu     141277 E=     -403.8816285038 steps=  451 RMS= 0.85122E-03 Markov E=    -403.8816223     t=   581655.5
Qu     141278 E=     -396.6776299347 steps=  799 RMS= 0.71272E-03 Markov E=    -403.8816285     t=   581658.8
Qu     141279 E=     -403.8816009279 steps=  455 RMS= 0.96804E-03 Markov E=    -403.8816285     t=   581660.3
Qu     141280 E=     -408.1126686414 steps=  422 RMS= 0.93569E-03 Markov E=    -403.8816009     t=   581661.6
Qu     141281 E=     -408.1126883124 steps=  427 RMS= 0.84903E-03 Markov E=    -408.1126686     t=   581663.0
Qu     141282 E=     -408.1126770221 steps=  315 RMS= 0.98335E-03 Markov E=    -408.1126883     t=   581663.8
Qu     141283 E=     -408.1126887408 steps=  507 RMS= 0.92904E-03 Markov E=    -408.1126770     t=   581665.5
Qu     141284 E=     -390.4748567414 steps=  516 RMS= 0.84742E-03 Markov E=    -408.1126887     t=   581667.3
Qu     141285 E=     -408.1126680585 steps=  372 RMS= 0.97278E-03 Markov E=    -408.1126887     t=   581668.4
Qu     141286 E=     -392.2957838362 steps=  631 RMS= 0.73506E-03 Markov E=    -408.1126681     t=   581670.9
Qu     141287 E=     -400.2873378629 steps=  631 RMS= 0.90200E-03 Markov E=    -408.1126681     t=   581673.3
Qu     141288 E=     -408.1126760411 steps=  440 RMS= 0.87247E-03 Markov E=    -408.1126681     t=   581674.7
Qu     141289 E=     -403.9075237724 steps=  422 RMS= 0.90204E-03 Markov E=    -408.1126760     t=   581676.0
Qu     141290 E=     -408.1126815287 steps=  328 RMS= 0.80759E-03 Markov E=    -408.1126760     t=   581676.9
Qu     141291 E=     -396.0089486971 steps=  632 RMS= 0.85850E-03 Markov E=    -408.1126815     t=   581679.4
Qu     141292 E=     -408.1126879996 steps=  385 RMS= 0.91303E-03 Markov E=    -408.1126815     t=   581680.5
Qu     141293 E=     -390.0104331700 steps=  972 RMS= 0.78901E-03 Markov E=    -408.1126880     t=   581684.8
Qu     141294 E=     -383.7975718226 steps=  772 RMS= 0.97677E-03 Markov E=    -408.1126880     t=   581687.9
Qu     141295 E=     -400.2649698734 steps=  814 RMS= 0.80977E-03 Markov E=    -408.1126880     t=   581691.3
Qu     141296 E=     -403.9125018614 steps=  401 RMS= 0.99088E-03 Markov E=    -408.1126880     t=   581692.5
Qu     141297 E=     -408.1126801412 steps=  380 RMS= 0.88574E-03 Markov E=    -408.1126880     t=   581693.6
Qu     141298 E=     -408.1126796123 steps=  446 RMS= 0.96385E-03 Markov E=    -408.1126801     t=   581695.1
Qu     141299 E=     -393.7676573898 steps=  592 RMS= 0.95262E-03 Markov E=    -408.1126796     t=   581697.3
Qu     141300 E=     -399.6916337514 steps=  564 RMS= 0.95138E-03 Markov E=    -408.1126796     t=   581699.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     141301 E=   148585.1397519859 steps= 4557 RMS= 0.91683E-03 Markov E=    -408.1126796     t=   581723.2
Qu     141302 E=     -399.6649984313 steps=  432 RMS= 0.91958E-03 Markov E=    -408.1126796     t=   581724.6
Qu     141303 E=     -398.7734044876 steps=  517 RMS= 0.96882E-03 Markov E=    -408.1126796     t=   581726.4
Qu     141304 E=     -408.1126838985 steps=  406 RMS= 0.86612E-03 Markov E=    -408.1126796     t=   581727.6
Qu     141305 E=     -408.1126777275 steps=  364 RMS= 0.74538E-03 Markov E=    -408.1126839     t=   581728.7
Qu     141306 E=     -400.2872405852 steps=  658 RMS= 0.99613E-03 Markov E=    -408.1126777     t=   581731.2
Qu     141307 E=     -408.1126861564 steps=  360 RMS= 0.94080E-03 Markov E=    -408.1126777     t=   581732.3
Qu     141308 E=     -406.9140188591 steps=  415 RMS= 0.78301E-03 Markov E=    -408.1126862     t=   581733.6
Qu     141309 E=     -389.6131899855 steps=  466 RMS= 0.82376E-03 Markov E=    -406.9140189     t=   581735.1
Qu     141310 E=     -406.9139974223 steps=  345 RMS= 0.87129E-03 Markov E=    -406.9140189     t=   581736.1
Qu     141311 E=     -376.3455811830 steps=  940 RMS= 0.81708E-03 Markov E=    -406.9139974     t=   581740.1
Qu     141312 E=     -386.9520182750 steps=  781 RMS= 0.88811E-03 Markov E=    -406.9139974     t=   581743.2
Qu     141313 E=     -403.9128320438 steps=  647 RMS= 0.95715E-03 Markov E=    -406.9139974     t=   581745.8
Qu     141314 E=     -403.2905864431 steps=  748 RMS= 0.87933E-03 Markov E=    -403.9128320     t=   581748.9
Qu     141315 E=     -399.9967472318 steps=  431 RMS= 0.92225E-03 Markov E=    -403.9128320     t=   581750.3
Qu     141316 E=     -403.9128061073 steps=  471 RMS= 0.96582E-03 Markov E=    -403.9128320     t=   581751.8
Qu     141317 E=     -399.9968053085 steps=  448 RMS= 0.72591E-03 Markov E=    -403.9128061     t=   581753.3
Qu     141318 E=     -399.9968398165 steps=  500 RMS= 0.82158E-03 Markov E=    -403.9128061     t=   581755.0
Qu     141319 E=     -399.9968268999 steps=  443 RMS= 0.88641E-03 Markov E=    -399.9968398     t=   581756.4
Qu     141320 E=     -399.9821596717 steps=  798 RMS= 0.99438E-03 Markov E=    -399.9968269     t=   581759.7
Qu     141321 E=     -399.9967384968 steps=  659 RMS= 0.81671E-03 Markov E=    -399.9821597     t=   581762.3
Qu     141322 E=     -398.8893064274 steps=  830 RMS= 0.60327E-03 Markov E=    -399.9967385     t=   581765.8
Qu     141323 E=     -388.1497138407 steps=  814 RMS= 0.72985E-03 Markov E=    -398.8893064     t=   581769.3
Qu     141324 E=     -395.0646348189 steps=  860 RMS= 0.93327E-03 Markov E=    -398.8893064     t=   581773.0
Qu     141325 E=     -398.8892488891 steps=  460 RMS= 0.87234E-03 Markov E=    -398.8893064     t=   581774.5
Qu     141326 E=     -398.8888771927 steps=  428 RMS= 0.92877E-03 Markov E=    -398.8892489     t=   581775.8
Qu     141327 E=     -394.1455848420 steps=  737 RMS= 0.72013E-03 Markov E=    -398.8888772     t=   581778.8
Qu     141328 E=     -392.4292552929 steps=  472 RMS= 0.88425E-03 Markov E=    -398.8888772     t=   581780.4
Qu     141329 E=     -394.0050229392 steps=  672 RMS= 0.57890E-03 Markov E=    -398.8888772     t=   581783.1
Qu     141330 E=     -397.6843075973 steps=  728 RMS= 0.87046E-03 Markov E=    -398.8888772     t=   581786.1
Qu     141331 E=     -398.8890975213 steps=  436 RMS= 0.98122E-03 Markov E=    -398.8888772     t=   581787.5
Qu     141332 E=     -399.1020053130 steps=  532 RMS= 0.93009E-03 Markov E=    -398.8890975     t=   581789.4
Qu     141333 E=     -392.7024456862 steps=  571 RMS= 0.88286E-03 Markov E=    -399.1020053     t=   581791.5
Qu     141334 E=     -398.8892450787 steps=  443 RMS= 0.97083E-03 Markov E=    -399.1020053     t=   581792.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141335  did not converge
Qu     141335 E=   388551.5259056920 steps= 6817 RMS= 0.77398E-02 Markov E=    -398.8892451     t=   581830.2
Qu     141336 E=     -398.8892364016 steps=  499 RMS= 0.85591E-03 Markov E=    -398.8892451     t=   581831.9
Qu     141337 E=     -397.1445993070 steps=  582 RMS= 0.92633E-03 Markov E=    -398.8892364     t=   581834.1
Qu     141338 E=     -398.8892578159 steps=  621 RMS= 0.84865E-03 Markov E=    -398.8892364     t=   581836.5
Qu     141339 E=     -403.5330448578 steps=  870 RMS= 0.56875E-03 Markov E=    -398.8892578     t=   581840.2
Qu     141340 E=     -394.5270577448 steps=  826 RMS= 0.52985E-03 Markov E=    -403.5330449     t=   581843.7
Qu     141341 E=     -404.6821242793 steps=  995 RMS= 0.66328E-03 Markov E=    -403.5330449     t=   581847.9
Qu     141342 E=     -390.5548377196 steps=  737 RMS= 0.79564E-03 Markov E=    -404.6821243     t=   581850.9
Qu     141343 E=     -403.5329964410 steps=  332 RMS= 0.88057E-03 Markov E=    -404.6821243     t=   581851.8
Qu     141344 E=     -403.5329811594 steps=  344 RMS= 0.87622E-03 Markov E=    -404.6821243     t=   581852.8
Qu     141345 E=     -395.1283971434 steps=  801 RMS= 0.85414E-03 Markov E=    -404.6821243     t=   581856.1
Qu     141346 E=     -403.5330312393 steps=  450 RMS= 0.82919E-03 Markov E=    -404.6821243     t=   581857.5
Qu     141347 E=     -389.5467519097 steps=  536 RMS= 0.93068E-03 Markov E=    -403.5330312     t=   581859.5
Qu     141348 E=     -396.0977253778 steps=  298 RMS= 0.91110E-03 Markov E=    -403.5330312     t=   581860.2
Qu     141349 E=     2100.8069279135 steps=  616 RMS= 0.89813E-03 Markov E=    -403.5330312     t=   581862.5
Qu     141350 E=     -388.5124305066 steps=  747 RMS= 0.65650E-03 Markov E=    -403.5330312     t=   581865.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     141351 E=     -394.3695789683 steps= 1146 RMS= 0.81515E-03 Markov E=    -403.5330312     t=   581870.7
Qu     141352 E=     -395.4923634346 steps=  525 RMS= 0.85401E-03 Markov E=    -403.5330312     t=   581872.6
Qu     141353 E=     -386.0020174066 steps=  677 RMS= 0.93492E-03 Markov E=    -403.5330312     t=   581875.2
Qu     141354 E=     -395.0642540018 steps=  562 RMS= 0.69206E-03 Markov E=    -403.5330312     t=   581877.2
Qu     141355 E=     -403.5329983813 steps=  358 RMS= 0.95820E-03 Markov E=    -403.5330312     t=   581878.2
Qu     141356 E=     -387.7063520213 steps=  488 RMS= 0.96576E-03 Markov E=    -403.5329984     t=   581879.9
Qu     141357 E=     -403.5330206523 steps=  403 RMS= 0.83080E-03 Markov E=    -403.5329984     t=   581881.1
Qu     141358 E=     -394.6643850035 steps=  590 RMS= 0.81867E-03 Markov E=    -403.5330207     t=   581883.3
Qu     141359 E=     -386.7076281158 steps=  494 RMS= 0.98876E-03 Markov E=    -403.5330207     t=   581884.9
Qu     141360 E=     -394.3433410763 steps=  804 RMS= 0.62300E-03 Markov E=    -403.5330207     t=   581888.2
Qu     141361 E=     -394.6644440834 steps=  549 RMS= 0.92117E-03 Markov E=    -403.5330207     t=   581890.2
Qu     141362 E=     -394.6643706075 steps=  741 RMS= 0.98943E-03 Markov E=    -403.5330207     t=   581893.2
Qu     141363 E=     2084.8342880283 steps=  585 RMS= 0.95540E-03 Markov E=    -403.5330207     t=   581895.4
Qu     141364 E=     -394.3096358691 steps=  814 RMS= 0.98986E-03 Markov E=    -403.5330207     t=   581898.8
Qu     141365 E=     -393.2118305150 steps=  841 RMS= 0.76446E-03 Markov E=    -403.5330207     t=   581902.3
Qu     141366 E=     -403.5329714721 steps=  466 RMS= 0.94274E-03 Markov E=    -403.5330207     t=   581903.8
Qu     141367 E=     -394.6643455838 steps=  494 RMS= 0.98155E-03 Markov E=    -403.5329715     t=   581905.5
Qu     141368 E=     -398.2155691106 steps=  399 RMS= 0.77363E-03 Markov E=    -403.5329715     t=   581906.7
Qu     141369 E=     -391.2537078212 steps=  731 RMS= 0.68095E-03 Markov E=    -403.5329715     t=   581909.7
Qu     141370 E=     -380.6185500893 steps=  808 RMS= 0.72954E-03 Markov E=    -403.5329715     t=   581913.1
Qu     141371 E=     -394.6644091760 steps=  553 RMS= 0.72764E-03 Markov E=    -403.5329715     t=   581915.1
Qu     141372 E=     -398.2155469747 steps=  432 RMS= 0.97126E-03 Markov E=    -403.5329715     t=   581916.5
Qu     141373 E=     -394.6644164561 steps=  654 RMS= 0.95374E-03 Markov E=    -403.5329715     t=   581919.0
Qu     141374 E=     -394.6643506775 steps=  641 RMS= 0.84013E-03 Markov E=    -403.5329715     t=   581921.5
Qu     141375 E=     -394.6643367247 steps=  685 RMS= 0.95906E-03 Markov E=    -403.5329715     t=   581924.2
Qu     141376 E=     -394.6644036519 steps=  582 RMS= 0.70820E-03 Markov E=    -403.5329715     t=   581926.3
Qu     141377 E=     -393.0777083129 steps=  763 RMS= 0.85282E-03 Markov E=    -403.5329715     t=   581929.4
Qu     141378 E=     -394.6644410781 steps=  517 RMS= 0.94690E-03 Markov E=    -403.5329715     t=   581931.2
Qu     141379 E=     -387.1325762563 steps=  672 RMS= 0.80039E-03 Markov E=    -403.5329715     t=   581933.9
Qu     141380 E=     -395.4923537139 steps=  483 RMS= 0.96580E-03 Markov E=    -403.5329715     t=   581935.5
Qu     141381 E=     -401.4338855908 steps=  508 RMS= 0.70950E-03 Markov E=    -403.5329715     t=   581937.2
Qu     141382 E=     -403.5330151247 steps=  778 RMS= 0.75380E-03 Markov E=    -403.5329715     t=   581940.5
Qu     141383 E=     -402.6278875524 steps=  455 RMS= 0.97091E-03 Markov E=    -403.5330151     t=   581941.9
Qu     141384 E=     -394.6643999836 steps=  495 RMS= 0.99674E-03 Markov E=    -403.5330151     t=   581943.6
Qu     141385 E=     -403.5330176376 steps=  407 RMS= 0.90321E-03 Markov E=    -403.5330151     t=   581944.8
Qu     141386 E=     -403.5330253033 steps=  447 RMS= 0.92708E-03 Markov E=    -403.5330176     t=   581946.3
Qu     141387 E=     -399.7330884495 steps=  660 RMS= 0.99137E-03 Markov E=    -403.5330253     t=   581948.9
Qu     141388 E=     -403.5329793817 steps=  356 RMS= 0.82745E-03 Markov E=    -403.5330253     t=   581949.9
Qu     141389 E=     -394.6644229381 steps=  604 RMS= 0.85847E-03 Markov E=    -403.5329794     t=   581952.1
Qu     141390 E=     -403.5330177651 steps=  333 RMS= 0.93766E-03 Markov E=    -403.5329794     t=   581953.0
Qu     141391 E=     -403.5330021916 steps=  318 RMS= 0.95982E-03 Markov E=    -403.5330178     t=   581953.9
Qu     141392 E=     -395.2212663522 steps=  537 RMS= 0.88203E-03 Markov E=    -403.5330022     t=   581955.8
Qu     141393 E=     -399.2521935973 steps=  480 RMS= 0.93376E-03 Markov E=    -403.5330022     t=   581957.4
Qu     141394 E=     -385.2547716845 steps=  495 RMS= 0.85038E-03 Markov E=    -403.5330022     t=   581959.1
Qu     141395 E=     -395.4923520685 steps=  431 RMS= 0.71964E-03 Markov E=    -403.5330022     t=   581960.4
Qu     141396 E=     -394.6644386077 steps=  564 RMS= 0.93403E-03 Markov E=    -403.5330022     t=   581962.5
Qu     141397 E=     -407.0563889814 steps=  543 RMS= 0.98304E-03 Markov E=    -403.5330022     t=   581964.4
Qu     141398 E=     3288.0229876793 steps=  905 RMS= 0.73279E-03 Markov E=    -407.0563890     t=   581968.3
Qu     141399 E=     -400.7098183387 steps=  964 RMS= 0.73624E-03 Markov E=    -407.0563890     t=   581972.5
Qu     141400 E=     -400.2060968449 steps=  958 RMS= 0.95671E-03 Markov E=    -407.0563890     t=   581976.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     141401 E=     -407.0563800407 steps=  370 RMS= 0.77077E-03 Markov E=    -407.0563890     t=   581977.9
Qu     141402 E=     -401.1265946447 steps=  628 RMS= 0.73793E-03 Markov E=    -407.0563800     t=   581980.3
Qu     141403 E=     -407.1552296372 steps=  459 RMS= 0.77531E-03 Markov E=    -407.0563800     t=   581981.8
Qu     141404 E=     -400.6649713025 steps=  848 RMS= 0.61712E-03 Markov E=    -407.1552296     t=   581985.4
Qu     141405 E=     -403.3330886807 steps=  500 RMS= 0.84766E-03 Markov E=    -407.1552296     t=   581987.1
Qu     141406 E=     -400.3566412558 steps=  601 RMS= 0.99515E-03 Markov E=    -407.1552296     t=   581989.3
Qu     141407 E=     -394.7165065929 steps=  422 RMS= 0.82435E-03 Markov E=    -407.1552296     t=   581990.7
Qu     141408 E=     -403.3330534776 steps=  382 RMS= 0.97567E-03 Markov E=    -407.1552296     t=   581991.8
Qu     141409 E=     -407.1552249043 steps=  363 RMS= 0.89299E-03 Markov E=    -407.1552296     t=   581992.9
Qu     141410 E=     -398.5083331628 steps=  386 RMS= 0.76351E-03 Markov E=    -407.1552249     t=   581994.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     141411 E=     -382.8743039562 steps=  562 RMS= 0.83193E-03 Markov E=    -407.1552249     t=   581996.4
Qu     141412 E=     -407.1552170986 steps=  264 RMS= 0.91437E-03 Markov E=    -407.1552249     t=   581997.0
Qu     141413 E=     -396.6952875811 steps=  712 RMS= 0.98397E-03 Markov E=    -407.1552171     t=   581999.9
Qu     141414 E=     -407.0563619591 steps=  354 RMS= 0.95022E-03 Markov E=    -407.1552171     t=   582000.9
Qu     141415 E=     -407.0563712208 steps=  359 RMS= 0.95463E-03 Markov E=    -407.0563620     t=   582002.0
Qu     141416 E=     -393.7106725976 steps=  628 RMS= 0.69879E-03 Markov E=    -407.0563712     t=   582004.4
Qu     141417 E=     -386.0884066616 steps= 1033 RMS= 0.71507E-03 Markov E=    -407.0563712     t=   582008.9
Qu     141418 E=     -402.0033215365 steps=  366 RMS= 0.87023E-03 Markov E=    -407.0563712     t=   582009.9
Qu     141419 E=     -392.0884089931 steps=  391 RMS= 0.97490E-03 Markov E=    -407.0563712     t=   582011.1
Qu     141420 E=     -400.5355143336 steps=  634 RMS= 0.70825E-03 Markov E=    -407.0563712     t=   582013.5
Qu     141421 E=     -389.3504333992 steps=  447 RMS= 0.98541E-03 Markov E=    -407.0563712     t=   582015.0
Qu     141422 E=     -389.2295269630 steps=  486 RMS= 0.98897E-03 Markov E=    -407.0563712     t=   582016.6
Qu     141423 E=     -383.2405702243 steps=  543 RMS= 0.79537E-03 Markov E=    -407.0563712     t=   582018.6
Qu     141424 E=     -401.3141031107 steps=  413 RMS= 0.78862E-03 Markov E=    -407.0563712     t=   582019.9
Qu     141425 E=     -407.0563906377 steps=  452 RMS= 0.94851E-03 Markov E=    -407.0563712     t=   582021.3
Qu     141426 E=     -400.7815143849 steps=  370 RMS= 0.86202E-03 Markov E=    -407.0563906     t=   582022.4
Qu     141427 E=     -395.0736249034 steps=  522 RMS= 0.94367E-03 Markov E=    -407.0563906     t=   582024.2
Qu     141428 E=     -399.9166391681 steps=  487 RMS= 0.84596E-03 Markov E=    -407.0563906     t=   582025.9
Qu     141429 E=     -407.0563576948 steps=  339 RMS= 0.98331E-03 Markov E=    -407.0563906     t=   582026.9
Qu     141430 E=     -395.4896959064 steps=  460 RMS= 0.93324E-03 Markov E=    -407.0563577     t=   582028.4
Qu     141431 E=     -402.7505028378 steps=  450 RMS= 0.96639E-03 Markov E=    -407.0563577     t=   582029.8
Qu     141432 E=     -401.3140991025 steps=  409 RMS= 0.96499E-03 Markov E=    -407.0563577     t=   582031.1
Qu     141433 E=     -398.4369707466 steps=  340 RMS= 0.82935E-03 Markov E=    -407.0563577     t=   582032.1
Qu     141434 E=     -398.0107224580 steps=  374 RMS= 0.63807E-03 Markov E=    -407.0563577     t=   582033.1
Qu     141435 E=     -400.4557442926 steps=  912 RMS= 0.49218E-03 Markov E=    -407.0563577     t=   582037.0
Qu     141436 E=     -407.0563826278 steps=  378 RMS= 0.77826E-03 Markov E=    -407.0563577     t=   582038.1
Qu     141437 E=     -389.4308018097 steps=  769 RMS= 0.84386E-03 Markov E=    -407.0563826     t=   582041.1
Qu     141438 E=     -397.8284312036 steps=  443 RMS= 0.95052E-03 Markov E=    -407.0563826     t=   582042.6
Qu     141439 E=     -399.4609963770 steps=  659 RMS= 0.83996E-03 Markov E=    -407.0563826     t=   582045.1
Qu     141440 E=     -407.1552150568 steps=  326 RMS= 0.92516E-03 Markov E=    -407.0563826     t=   582046.0
Qu     141441 E=     -400.2061025635 steps= 1057 RMS= 0.87645E-03 Markov E=    -407.1552151     t=   582050.7
Qu     141442 E=     -390.2751493002 steps=  474 RMS= 0.84522E-03 Markov E=    -407.1552151     t=   582052.3
Qu     141443 E=     -394.7959519185 steps=  575 RMS= 0.97667E-03 Markov E=    -407.1552151     t=   582054.4
Qu     141444 E=     -400.4056869629 steps=  764 RMS= 0.88796E-03 Markov E=    -407.1552151     t=   582057.5
Qu     141445 E=     -401.1095859300 steps=  468 RMS= 0.94203E-03 Markov E=    -407.1552151     t=   582059.0
Qu     141446 E=     -400.4603023209 steps=  515 RMS= 0.91089E-03 Markov E=    -407.1552151     t=   582060.8
Qu     141447 E=     -403.3330534036 steps=  389 RMS= 0.82548E-03 Markov E=    -407.1552151     t=   582061.9
Qu     141448 E=     2114.6886289560 steps=  538 RMS= 0.81193E-03 Markov E=    -407.1552151     t=   582063.9
Qu     141449 E=     -394.4598200835 steps=  503 RMS= 0.86627E-03 Markov E=    -407.1552151     t=   582065.6
Qu     141450 E=     -394.2366525048 steps=  452 RMS= 0.94224E-03 Markov E=    -407.1552151     t=   582067.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     141451 E=     -400.5960698736 steps=  464 RMS= 0.72551E-03 Markov E=    -407.1552151     t=   582068.5
Qu     141452 E=     -398.7444324762 steps=  586 RMS= 0.91397E-03 Markov E=    -407.1552151     t=   582070.7
Qu     141453 E=     -396.6027898706 steps=  466 RMS= 0.92532E-03 Markov E=    -407.1552151     t=   582072.3
Qu     141454 E=     -400.5960975972 steps=  430 RMS= 0.92139E-03 Markov E=    -407.1552151     t=   582073.6
Qu     141455 E=     -401.3095527039 steps=  873 RMS= 0.94322E-03 Markov E=    -407.1552151     t=   582077.3
Qu     141456 E=     -397.6767132507 steps=  366 RMS= 0.81995E-03 Markov E=    -407.1552151     t=   582078.4
Qu     141457 E=     -393.4617937761 steps=  390 RMS= 0.96200E-03 Markov E=    -407.1552151     t=   582079.6
Qu     141458 E=     -397.8284348856 steps=  430 RMS= 0.79908E-03 Markov E=    -407.1552151     t=   582081.0
Qu     141459 E=     -407.0563477112 steps=  343 RMS= 0.97571E-03 Markov E=    -407.1552151     t=   582081.9
Qu     141460 E=     -407.0563778528 steps=  406 RMS= 0.85273E-03 Markov E=    -407.0563477     t=   582083.2
Qu     141461 E=     -404.9095604729 steps=  501 RMS= 0.95675E-03 Markov E=    -407.0563779     t=   582084.9
Qu     141462 E=     -403.3330659704 steps=  506 RMS= 0.94249E-03 Markov E=    -407.0563779     t=   582086.7
Qu     141463 E=     -395.8132259711 steps=  668 RMS= 0.84598E-03 Markov E=    -407.0563779     t=   582089.2
Qu     141464 E=     -406.9397380772 steps=  406 RMS= 0.75994E-03 Markov E=    -407.0563779     t=   582090.5
Qu     141465 E=     -401.3203211797 steps=  472 RMS= 0.93952E-03 Markov E=    -406.9397381     t=   582092.0
Qu     141466 E=     -406.9397002567 steps=  380 RMS= 0.92490E-03 Markov E=    -406.9397381     t=   582093.2
Qu     141467 E=     -401.4965166887 steps=  596 RMS= 0.87334E-03 Markov E=    -406.9397003     t=   582095.4
Qu     141468 E=     -396.6714522717 steps=  666 RMS= 0.84310E-03 Markov E=    -406.9397003     t=   582098.0
Qu     141469 E=     -394.4204344465 steps=  642 RMS= 0.90317E-03 Markov E=    -406.9397003     t=   582100.5
Qu     141470 E=     -400.5282100758 steps=  491 RMS= 0.95381E-03 Markov E=    -406.9397003     t=   582102.2
Qu     141471 E=     -386.2842370664 steps=  621 RMS= 0.97896E-03 Markov E=    -406.9397003     t=   582104.5
Qu     141472 E=     -406.9397356713 steps=  379 RMS= 0.91127E-03 Markov E=    -406.9397003     t=   582105.6
Qu     141473 E=     -406.9397476242 steps=  342 RMS= 0.99890E-03 Markov E=    -406.9397357     t=   582106.6
Qu     141474 E=     -398.7517005588 steps=  739 RMS= 0.95137E-03 Markov E=    -406.9397476     t=   582109.6
Qu     141475 E=     -385.0733832667 steps=  776 RMS= 0.78604E-03 Markov E=    -406.9397476     t=   582112.9
Qu     141476 E=     -394.6510421071 steps=  569 RMS= 0.99750E-03 Markov E=    -406.9397476     t=   582115.0
Qu     141477 E=     -398.4626674851 steps=  879 RMS= 0.96461E-03 Markov E=    -406.9397476     t=   582118.7
Qu     141478 E=     -398.6417695143 steps=  439 RMS= 0.96207E-03 Markov E=    -406.9397476     t=   582120.1
Qu     141479 E=     -402.6872309012 steps=  701 RMS= 0.93172E-03 Markov E=    -406.9397476     t=   582122.9
Qu     141480 E=     -400.5281937615 steps=  424 RMS= 0.84184E-03 Markov E=    -406.9397476     t=   582124.3
Qu     141481 E=     -406.9397171739 steps=  355 RMS= 0.86612E-03 Markov E=    -406.9397476     t=   582125.3
Qu     141482 E=     -399.3290092414 steps=  345 RMS= 0.79822E-03 Markov E=    -406.9397172     t=   582126.2
Qu     141483 E=     -400.5282076577 steps=  495 RMS= 0.74148E-03 Markov E=    -406.9397172     t=   582127.9
Qu     141484 E=     -404.9625943437 steps=  660 RMS= 0.99303E-03 Markov E=    -406.9397172     t=   582130.5
Qu     141485 E=     -395.3215713781 steps=  476 RMS= 0.87688E-03 Markov E=    -404.9625943     t=   582132.1
Qu     141486 E=     -402.1792920310 steps=  532 RMS= 0.98410E-03 Markov E=    -404.9625943     t=   582134.0
Qu     141487 E=     -405.4361590167 steps=  361 RMS= 0.90632E-03 Markov E=    -404.9625943     t=   582135.0
Qu     141488 E=     -392.4360178895 steps=  651 RMS= 0.87075E-03 Markov E=    -405.4361590     t=   582137.5
Qu     141489 E=     -390.7818003167 steps=  694 RMS= 0.96565E-03 Markov E=    -405.4361590     t=   582140.3
Qu     141490 E=     -400.6847401865 steps=  484 RMS= 0.97356E-03 Markov E=    -405.4361590     t=   582141.9
Qu     141491 E=     -400.2574167210 steps=  703 RMS= 0.97445E-03 Markov E=    -405.4361590     t=   582144.7
Qu     141492 E=     -405.4361431225 steps=  310 RMS= 0.92951E-03 Markov E=    -405.4361590     t=   582145.5
Qu     141493 E=     -383.6586810228 steps=  689 RMS= 0.95109E-03 Markov E=    -405.4361431     t=   582148.2
Qu     141494 E=     -397.0835522683 steps=  831 RMS= 0.81511E-03 Markov E=    -405.4361431     t=   582151.7
Qu     141495 E=     -405.4361751376 steps=  363 RMS= 0.76831E-03 Markov E=    -405.4361431     t=   582152.8
Qu     141496 E=     -401.0436334115 steps=  620 RMS= 0.83266E-03 Markov E=    -405.4361751     t=   582155.1
Qu     141497 E=     -405.8151212991 steps=  416 RMS= 0.89255E-03 Markov E=    -405.4361751     t=   582156.4
Qu     141498 E=     -401.0217981051 steps=  439 RMS= 0.89298E-03 Markov E=    -405.8151213     t=   582157.8
Qu     141499 E=     -394.3141102100 steps=  699 RMS= 0.90006E-03 Markov E=    -405.8151213     t=   582160.6
Qu     141500 E=     -393.4778923503 steps=  649 RMS= 0.86181E-03 Markov E=    -405.8151213     t=   582163.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     141501 E=     -396.7005132160 steps=  462 RMS= 0.88077E-03 Markov E=    -405.8151213     t=   582164.6
Qu     141502 E=     -407.1997885393 steps=  426 RMS= 0.89867E-03 Markov E=    -405.8151213     t=   582166.0
Qu     141503 E=     -397.4783523354 steps=  771 RMS= 0.63493E-03 Markov E=    -407.1997885     t=   582169.0
Qu     141504 E=     -407.1998082126 steps=  399 RMS= 0.93311E-03 Markov E=    -407.1997885     t=   582170.2
Qu     141505 E=     -401.5061875983 steps=  444 RMS= 0.88719E-03 Markov E=    -407.1998082     t=   582171.7
Qu     141506 E=     -398.7517063852 steps=  439 RMS= 0.96847E-03 Markov E=    -407.1998082     t=   582173.0
Qu     141507 E=     -401.4966874261 steps=  401 RMS= 0.89337E-03 Markov E=    -407.1998082     t=   582174.3
Qu     141508 E=     -407.1997882389 steps=  327 RMS= 0.95420E-03 Markov E=    -407.1998082     t=   582175.2
Qu     141509 E=     -399.3622504034 steps=  661 RMS= 0.98308E-03 Markov E=    -407.1997882     t=   582177.7
Qu     141510 E=     -407.1997459595 steps=  287 RMS= 0.98003E-03 Markov E=    -407.1997882     t=   582178.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141511  did not converge
Qu     141511 E=   428882.1577563836 steps= 6792 RMS= 0.38716E-02 Markov E=    -407.1997460     t=   582215.1
Qu     141512 E=     -405.4945098081 steps=  333 RMS= 0.96975E-03 Markov E=    -407.1997460     t=   582216.1
Qu     141513 E=     -398.7516935842 steps=  412 RMS= 0.90852E-03 Markov E=    -407.1997460     t=   582217.3
Qu     141514 E=     -407.1997915855 steps=  341 RMS= 0.74778E-03 Markov E=    -407.1997460     t=   582218.3
Qu     141515 E=     -399.8147055592 steps=  447 RMS= 0.98116E-03 Markov E=    -407.1997916     t=   582219.7
Qu     141516 E=     -398.7514969767 steps=  494 RMS= 0.98874E-03 Markov E=    -407.1997916     t=   582221.4
Qu     141517 E=     -407.1998133805 steps=  373 RMS= 0.90124E-03 Markov E=    -407.1997916     t=   582222.5
Qu     141518 E=     -398.7517018849 steps=  560 RMS= 0.84250E-03 Markov E=    -407.1998134     t=   582224.5
Qu     141519 E=     -399.3622491302 steps=  364 RMS= 0.98157E-03 Markov E=    -407.1998134     t=   582225.6
Qu     141520 E=     -396.6713944061 steps=  520 RMS= 0.99370E-03 Markov E=    -407.1998134     t=   582227.4
Qu     141521 E=     -398.7516271561 steps=  589 RMS= 0.99052E-03 Markov E=    -407.1998134     t=   582229.6
Qu     141522 E=     -398.7530788967 steps=  774 RMS= 0.66306E-03 Markov E=    -407.1998134     t=   582232.8
Qu     141523 E=     -398.7517035560 steps=  559 RMS= 0.99896E-03 Markov E=    -407.1998134     t=   582234.8
Qu     141524 E=     -398.7516972905 steps=  512 RMS= 0.98776E-03 Markov E=    -407.1998134     t=   582236.6
Qu     141525 E=     -398.1546165090 steps=  626 RMS= 0.94903E-03 Markov E=    -407.1998134     t=   582239.0
Qu     141526 E=     -407.1998081452 steps=  341 RMS= 0.98827E-03 Markov E=    -407.1998134     t=   582240.0
Qu     141527 E=     -395.9924897981 steps=  706 RMS= 0.98343E-03 Markov E=    -407.1998081     t=   582242.8
Qu     141528 E=     -407.1998145157 steps=  334 RMS= 0.70538E-03 Markov E=    -407.1998081     t=   582243.7
Qu     141529 E=     -398.7516535755 steps=  545 RMS= 0.85845E-03 Markov E=    -407.1998145     t=   582245.6
Qu     141530 E=     -401.4966951459 steps=  388 RMS= 0.87021E-03 Markov E=    -407.1998145     t=   582246.8
Qu     141531 E=     2105.1820926341 steps=  706 RMS= 0.86350E-03 Markov E=    -407.1998145     t=   582249.6
Qu     141532 E=     -398.7516493030 steps=  509 RMS= 0.98729E-03 Markov E=    -407.1998145     t=   582251.3
Qu     141533 E=     -407.1997902282 steps=  418 RMS= 0.86331E-03 Markov E=    -407.1998145     t=   582252.6
Qu     141534 E=     -395.6811677340 steps=  556 RMS= 0.96062E-03 Markov E=    -407.1997902     t=   582254.6
Qu     141535 E=     -401.4966753542 steps=  391 RMS= 0.98990E-03 Markov E=    -407.1997902     t=   582255.8
Qu     141536 E=     -396.1355972272 steps=  486 RMS= 0.97892E-03 Markov E=    -407.1997902     t=   582257.4
Qu     141537 E=     -403.0723894292 steps=  415 RMS= 0.80241E-03 Markov E=    -407.1997902     t=   582258.7
Qu     141538 E=     -407.1997762820 steps=  399 RMS= 0.97815E-03 Markov E=    -407.1997902     t=   582259.9
Qu     141539 E=     -407.1997971182 steps=  479 RMS= 0.86961E-03 Markov E=    -407.1997763     t=   582261.5
Qu     141540 E=     -386.9120787563 steps= 1177 RMS= 0.57550E-03 Markov E=    -407.1997971     t=   582266.9
Qu     141541 E=     -401.4966976139 steps=  408 RMS= 0.94608E-03 Markov E=    -407.1997971     t=   582268.2
Qu     141542 E=     -407.1998035710 steps=  401 RMS= 0.99383E-03 Markov E=    -407.1997971     t=   582269.4
Qu     141543 E=     -407.1998075920 steps=  429 RMS= 0.50904E-03 Markov E=    -407.1998036     t=   582270.7
Qu     141544 E=     -405.4944942031 steps=  378 RMS= 0.98884E-03 Markov E=    -407.1998076     t=   582271.9
Qu     141545 E=     -407.1998153988 steps=  409 RMS= 0.93110E-03 Markov E=    -407.1998076     t=   582273.1
Qu     141546 E=     -397.8879743865 steps=  561 RMS= 0.91822E-03 Markov E=    -407.1998154     t=   582275.2
Qu     141547 E=     -407.1998186150 steps=  484 RMS= 0.97398E-03 Markov E=    -407.1998154     t=   582276.8
Qu     141548 E=     -403.0286810353 steps=  332 RMS= 0.83111E-03 Markov E=    -407.1998186     t=   582277.8
Qu     141549 E=     -400.9461473027 steps=  851 RMS= 0.97577E-03 Markov E=    -407.1998186     t=   582281.3
Qu     141550 E=     -398.7516788048 steps=  471 RMS= 0.88104E-03 Markov E=    -407.1998186     t=   582282.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     141551 E=     -407.1997886721 steps=  331 RMS= 0.90638E-03 Markov E=    -407.1998186     t=   582283.8
Qu     141552 E=     -406.9397481188 steps=  386 RMS= 0.99280E-03 Markov E=    -407.1997887     t=   582284.9
Qu     141553 E=     -406.9397017182 steps=  389 RMS= 0.95637E-03 Markov E=    -406.9397481     t=   582286.1
Qu     141554 E=     -398.4547138343 steps=  535 RMS= 0.96969E-03 Markov E=    -406.9397017     t=   582288.0
Qu     141555 E=     -406.9397320329 steps=  273 RMS= 0.97683E-03 Markov E=    -406.9397017     t=   582288.7
Qu     141556 E=     -399.3290141573 steps=  375 RMS= 0.85806E-03 Markov E=    -406.9397320     t=   582289.8
Qu     141557 E=     -396.3095254541 steps=  644 RMS= 0.80140E-03 Markov E=    -406.9397320     t=   582292.3
Qu     141558 E=     -400.5282032872 steps=  568 RMS= 0.82291E-03 Markov E=    -406.9397320     t=   582294.3
Qu     141559 E=     -400.5282119523 steps=  436 RMS= 0.98278E-03 Markov E=    -406.9397320     t=   582295.7
Qu     141560 E=     -394.2050366551 steps=  483 RMS= 0.71105E-03 Markov E=    -406.9397320     t=   582297.3
Qu     141561 E=     -406.9397248279 steps=  386 RMS= 0.93851E-03 Markov E=    -406.9397320     t=   582298.5
Qu     141562 E=     -402.6872710657 steps=  690 RMS= 0.86200E-03 Markov E=    -406.9397248     t=   582301.2
Qu     141563 E=     -406.9397339263 steps=  361 RMS= 0.97070E-03 Markov E=    -406.9397248     t=   582302.2
Qu     141564 E=     -406.2445430577 steps=  388 RMS= 0.83522E-03 Markov E=    -406.9397339     t=   582303.4
Qu     141565 E=     -402.6646981479 steps=  479 RMS= 0.96346E-03 Markov E=    -406.9397339     t=   582304.9
Qu     141566 E=     -407.1998063838 steps=  451 RMS= 0.86253E-03 Markov E=    -406.9397339     t=   582306.4
Qu     141567 E=     -407.1998151131 steps=  461 RMS= 0.91876E-03 Markov E=    -407.1998064     t=   582307.9
Qu     141568 E=     -384.3300549502 steps=  590 RMS= 0.98873E-03 Markov E=    -407.1998151     t=   582310.1
WARNING - Quench  141569  did not converge
Qu     141569 E=  1029140.8255320730 steps=10000 RMS= 0.82241     Markov E=    -407.1998151     t=   582364.1
Qu     141570 E=     -407.1998049085 steps=  490 RMS= 0.75573E-03 Markov E=    -407.1998151     t=   582365.7
Qu     141571 E=     -395.0124247967 steps=  489 RMS= 0.88007E-03 Markov E=    -407.1998049     t=   582367.4
Qu     141572 E=     -407.1998084721 steps=  505 RMS= 0.99129E-03 Markov E=    -407.1998049     t=   582369.1
Qu     141573 E=     -401.4966789326 steps=  414 RMS= 0.71815E-03 Markov E=    -407.1998085     t=   582370.4
Qu     141574 E=     -403.0762834848 steps=  684 RMS= 0.86125E-03 Markov E=    -407.1998085     t=   582373.0
Qu     141575 E=     -407.1997963932 steps=  343 RMS= 0.88668E-03 Markov E=    -407.1998085     t=   582374.0
Qu     141576 E=     -381.6182061053 steps=  680 RMS= 0.92787E-03 Markov E=    -407.1997964     t=   582376.7
Qu     141577 E=     -384.3998356495 steps=  714 RMS= 0.74340E-03 Markov E=    -407.1997964     t=   582379.5
Qu     141578 E=     -407.1998046216 steps=  373 RMS= 0.98527E-03 Markov E=    -407.1997964     t=   582380.6
Qu     141579 E=     -398.4547473983 steps=  947 RMS= 0.66363E-03 Markov E=    -407.1998046     t=   582384.7
Qu     141580 E=     -398.7516372814 steps=  467 RMS= 0.87465E-03 Markov E=    -407.1998046     t=   582386.2
Qu     141581 E=     -397.8879498923 steps=  760 RMS= 0.78998E-03 Markov E=    -407.1998046     t=   582389.4
Qu     141582 E=     -404.3022423259 steps=  408 RMS= 0.89726E-03 Markov E=    -407.1998046     t=   582390.7
Qu     141583 E=     -407.1997783279 steps=  362 RMS= 0.88353E-03 Markov E=    -407.1998046     t=   582391.7
Qu     141584 E=     -407.1998060633 steps=  355 RMS= 0.97892E-03 Markov E=    -407.1997783     t=   582392.8
Qu     141585 E=     -407.1997783259 steps=  301 RMS= 0.92584E-03 Markov E=    -407.1998061     t=   582393.6
Qu     141586 E=     -398.7516544444 steps=  815 RMS= 0.89312E-03 Markov E=    -407.1997783     t=   582397.0
Qu     141587 E=     -401.4966682961 steps=  432 RMS= 0.92580E-03 Markov E=    -407.1997783     t=   582398.4
Qu     141588 E=     -403.0723718945 steps=  472 RMS= 0.96865E-03 Markov E=    -407.1997783     t=   582400.0
Qu     141589 E=     -407.1997637153 steps=  313 RMS= 0.89785E-03 Markov E=    -407.1997783     t=   582400.8
Qu     141590 E=     -399.3622539420 steps=  582 RMS= 0.75036E-03 Markov E=    -407.1997637     t=   582403.0
Qu     141591 E=     -401.4966690707 steps=  582 RMS= 0.91679E-03 Markov E=    -407.1997637     t=   582405.2
Qu     141592 E=     -398.7516135565 steps=  468 RMS= 0.97572E-03 Markov E=    -407.1997637     t=   582406.7
Qu     141593 E=     -398.7516927305 steps=  418 RMS= 0.95510E-03 Markov E=    -407.1997637     t=   582408.0
Qu     141594 E=     -400.3116316881 steps=  415 RMS= 0.68870E-03 Markov E=    -407.1997637     t=   582409.2
Qu     141595 E=     -407.1997989681 steps=  407 RMS= 0.82825E-03 Markov E=    -407.1997637     t=   582410.5
Qu     141596 E=     -391.3675854306 steps=  810 RMS= 0.68730E-03 Markov E=    -407.1997990     t=   582413.8
Qu     141597 E=     -396.1091834645 steps=  416 RMS= 0.94350E-03 Markov E=    -407.1997990     t=   582415.1
Qu     141598 E=     -398.7517134238 steps=  504 RMS= 0.71810E-03 Markov E=    -407.1997990     t=   582416.8
Qu     141599 E=     -398.7516786126 steps=  416 RMS= 0.88757E-03 Markov E=    -407.1997990     t=   582418.1
Qu     141600 E=     -395.6811734936 steps=  570 RMS= 0.92720E-03 Markov E=    -407.1997990     t=   582420.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     141601 E=     -397.8879825481 steps=  691 RMS= 0.67485E-03 Markov E=    -407.1997990     t=   582423.0
Qu     141602 E=     -407.1998047890 steps=  350 RMS= 0.77845E-03 Markov E=    -407.1997990     t=   582424.0
Qu     141603 E=     -407.1997894435 steps=  341 RMS= 0.97490E-03 Markov E=    -407.1998048     t=   582424.9
Qu     141604 E=     -398.7516631133 steps=  425 RMS= 0.74687E-03 Markov E=    -407.1997894     t=   582426.3
Qu     141605 E=     -401.4966539754 steps=  406 RMS= 0.86937E-03 Markov E=    -407.1997894     t=   582427.5
Qu     141606 E=     -407.1997931800 steps=  341 RMS= 0.80175E-03 Markov E=    -407.1997894     t=   582428.5
Qu     141607 E=     -407.1998029580 steps=  347 RMS= 0.64001E-03 Markov E=    -407.1997932     t=   582429.4
Qu     141608 E=     -407.1998082442 steps=  348 RMS= 0.78257E-03 Markov E=    -407.1998030     t=   582430.4
Qu     141609 E=     -398.7517621886 steps=  691 RMS= 0.91248E-03 Markov E=    -407.1998082     t=   582433.1
Qu     141610 E=     -407.1997982012 steps=  390 RMS= 0.91421E-03 Markov E=    -407.1998082     t=   582434.3
Qu     141611 E=     -399.3622432974 steps=  578 RMS= 0.83041E-03 Markov E=    -407.1997982     t=   582436.4
Qu     141612 E=     -407.1997723440 steps=  285 RMS= 0.90163E-03 Markov E=    -407.1997982     t=   582437.2
Qu     141613 E=     -399.3622498291 steps=  449 RMS= 0.96394E-03 Markov E=    -407.1997723     t=   582438.6
Qu     141614 E=     -399.3622436688 steps=  417 RMS= 0.80883E-03 Markov E=    -407.1997723     t=   582439.9
Qu     141615 E=     -395.9389354894 steps=  706 RMS= 0.56141E-03 Markov E=    -407.1997723     t=   582442.7
Qu     141616 E=     -399.3621977642 steps=  362 RMS= 0.95486E-03 Markov E=    -407.1997723     t=   582443.7
Qu     141617 E=     -407.1998031258 steps=  413 RMS= 0.98106E-03 Markov E=    -407.1997723     t=   582445.0
Qu     141618 E=     -387.1684311061 steps=  815 RMS= 0.55293E-03 Markov E=    -407.1998031     t=   582448.3
Qu     141619 E=     -401.4966271545 steps=  389 RMS= 0.99629E-03 Markov E=    -407.1998031     t=   582449.5
Qu     141620 E=     -407.1997996230 steps=  478 RMS= 0.89609E-03 Markov E=    -407.1998031     t=   582451.1
Qu     141621 E=     -398.7516047908 steps=  511 RMS= 0.91544E-03 Markov E=    -407.1997996     t=   582452.8
Qu     141622 E=     -401.0622773981 steps=  520 RMS= 0.96681E-03 Markov E=    -407.1997996     t=   582454.6
Qu     141623 E=     -401.4966839082 steps=  381 RMS= 0.89545E-03 Markov E=    -407.1997996     t=   582455.7
Qu     141624 E=     -407.1997601699 steps=  265 RMS= 0.94831E-03 Markov E=    -407.1997996     t=   582456.4
Qu     141625 E=     -401.4967017954 steps=  407 RMS= 0.89040E-03 Markov E=    -407.1997602     t=   582457.6
Qu     141626 E=     -399.3621964067 steps=  360 RMS= 0.99460E-03 Markov E=    -407.1997602     t=   582458.6
Qu     141627 E=     -407.1997790985 steps=  395 RMS= 0.95869E-03 Markov E=    -407.1997602     t=   582459.8
Qu     141628 E=     -406.9397353229 steps=  457 RMS= 0.86831E-03 Markov E=    -407.1997791     t=   582461.3
Qu     141629 E=     -398.4547220624 steps=  446 RMS= 0.75748E-03 Markov E=    -406.9397353     t=   582462.7
Qu     141630 E=     -402.6872789348 steps=  727 RMS= 0.79505E-03 Markov E=    -406.9397353     t=   582465.6
Qu     141631 E=     -398.4547306723 steps=  610 RMS= 0.57889E-03 Markov E=    -406.9397353     t=   582467.9
Qu     141632 E=     -402.6872658100 steps=  417 RMS= 0.90390E-03 Markov E=    -406.9397353     t=   582469.1
Qu     141633 E=     -398.4547858747 steps=  850 RMS= 0.72954E-03 Markov E=    -406.9397353     t=   582472.7
Qu     141634 E=     -406.9397265006 steps=  508 RMS= 0.86338E-03 Markov E=    -406.9397353     t=   582474.5
Qu     141635 E=     -406.9397259688 steps=  406 RMS= 0.96617E-03 Markov E=    -406.9397265     t=   582475.7
Qu     141636 E=     -406.9397496367 steps=  464 RMS= 0.81429E-03 Markov E=    -406.9397260     t=   582477.2
Qu     141637 E=     -396.6715398520 steps=  654 RMS= 0.86258E-03 Markov E=    -406.9397496     t=   582479.7
Qu     141638 E=     -406.9397017336 steps=  318 RMS= 0.96572E-03 Markov E=    -406.9397496     t=   582480.6
Qu     141639 E=     -398.9948598892 steps=  445 RMS= 0.97972E-03 Markov E=    -406.9397017     t=   582482.0
Qu     141640 E=     -406.9397323593 steps=  305 RMS= 0.82682E-03 Markov E=    -406.9397017     t=   582482.8
Qu     141641 E=     -406.2445122390 steps=  394 RMS= 0.97878E-03 Markov E=    -406.9397324     t=   582484.0
Qu     141642 E=     -398.4548426861 steps=  587 RMS= 0.98306E-03 Markov E=    -406.9397324     t=   582486.1
Qu     141643 E=     -403.9694393245 steps=  437 RMS= 0.86896E-03 Markov E=    -406.9397324     t=   582487.4
Qu     141644 E=     -402.6911448746 steps=  763 RMS= 0.78219E-03 Markov E=    -406.9397324     t=   582490.5
Qu     141645 E=     -390.9230676346 steps=  843 RMS= 0.98123E-03 Markov E=    -406.9397324     t=   582494.1
Qu     141646 E=     -404.0760349910 steps=  398 RMS= 0.91751E-03 Markov E=    -406.9397324     t=   582495.2
Qu     141647 E=     -406.2445148408 steps=  433 RMS= 0.91038E-03 Markov E=    -406.9397324     t=   582496.6
Qu     141648 E=     -394.0021918264 steps=  611 RMS= 0.98283E-03 Markov E=    -406.2445148     t=   582498.9
Qu     141649 E=     -400.5282115072 steps=  483 RMS= 0.98182E-03 Markov E=    -406.2445148     t=   582500.5
Qu     141650 E=     -406.9397441588 steps=  355 RMS= 0.96017E-03 Markov E=    -406.2445148     t=   582501.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     141651 E=     -392.3644846757 steps=  664 RMS= 0.98380E-03 Markov E=    -406.9397442     t=   582504.1
Qu     141652 E=     -401.4966194925 steps=  707 RMS= 0.92148E-03 Markov E=    -406.9397442     t=   582506.9
Qu     141653 E=     -406.9397486011 steps=  466 RMS= 0.88976E-03 Markov E=    -406.9397442     t=   582508.5
Qu     141654 E=     -398.4547364771 steps=  575 RMS= 0.80544E-03 Markov E=    -406.9397486     t=   582510.6
Qu     141655 E=     -406.9396843680 steps=  341 RMS= 0.79010E-03 Markov E=    -406.9397486     t=   582511.5
Qu     141656 E=     -404.0760462268 steps=  464 RMS= 0.87657E-03 Markov E=    -406.9396844     t=   582513.0
Qu     141657 E=     -402.6871439197 steps=  328 RMS= 0.90651E-03 Markov E=    -406.9396844     t=   582513.9
Qu     141658 E=     -406.9397262988 steps=  306 RMS= 0.90126E-03 Markov E=    -406.9396844     t=   582514.8
Qu     141659 E=     -406.2445471476 steps=  401 RMS= 0.92885E-03 Markov E=    -406.9397263     t=   582516.0
Qu     141660 E=     -400.5281987470 steps=  495 RMS= 0.99834E-03 Markov E=    -406.9397263     t=   582517.6
Qu     141661 E=     -406.9397453028 steps=  421 RMS= 0.97904E-03 Markov E=    -406.9397263     t=   582518.9
Qu     141662 E=     -398.4547492168 steps=  454 RMS= 0.94359E-03 Markov E=    -406.9397453     t=   582520.4
Qu     141663 E=     -406.9397329370 steps=  406 RMS= 0.91476E-03 Markov E=    -406.9397453     t=   582521.6
Qu     141664 E=     -398.4547408775 steps=  453 RMS= 0.78897E-03 Markov E=    -406.9397329     t=   582523.1
Qu     141665 E=     -402.6872732835 steps=  461 RMS= 0.92377E-03 Markov E=    -406.9397329     t=   582524.6
Qu     141666 E=     -406.9397024192 steps=  404 RMS= 0.77359E-03 Markov E=    -406.9397329     t=   582525.8
Qu     141667 E=     -393.4942711741 steps=  568 RMS= 0.96275E-03 Markov E=    -406.9397024     t=   582527.9
Qu     141668 E=     -406.9397090202 steps=  314 RMS= 0.99924E-03 Markov E=    -406.9397024     t=   582528.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141669  did not converge
Qu     141669 E=     -398.4611282920 steps=  995 RMS= 0.10385E-01 Markov E=    -406.9397090     t=   582533.3
Qu     141670 E=     -399.3290006261 steps=  483 RMS= 0.98909E-03 Markov E=    -406.9397090     t=   582534.9
Qu     141671 E=     -398.3725629128 steps=  407 RMS= 0.98580E-03 Markov E=    -406.9397090     t=   582536.1
Qu     141672 E=     -401.4966517541 steps=  597 RMS= 0.88009E-03 Markov E=    -406.9397090     t=   582538.4
Qu     141673 E=     -406.9397248458 steps=  353 RMS= 0.88835E-03 Markov E=    -406.9397090     t=   582539.4
Qu     141674 E=     -400.5959265544 steps=  427 RMS= 0.93588E-03 Markov E=    -406.9397248     t=   582540.7
Qu     141675 E=     -399.3290255409 steps=  395 RMS= 0.97043E-03 Markov E=    -406.9397248     t=   582541.9
Qu     141676 E=     -393.1780371934 steps=  914 RMS= 0.85876E-03 Markov E=    -406.9397248     t=   582545.8
Qu     141677 E=     -406.9397417283 steps=  606 RMS= 0.95987E-03 Markov E=    -406.9397248     t=   582548.1
Qu     141678 E=     -406.9397856108 steps=  542 RMS= 0.78795E-03 Markov E=    -406.9397417     t=   582550.0
Qu     141679 E=     -406.9397094788 steps=  314 RMS= 0.98891E-03 Markov E=    -406.9397856     t=   582550.9
Qu     141680 E=     -386.2210048905 steps=  506 RMS= 0.98846E-03 Markov E=    -406.9397095     t=   582552.6
Qu     141681 E=     -406.9397428263 steps=  352 RMS= 0.89964E-03 Markov E=    -406.9397095     t=   582553.6
Qu     141682 E=     -400.5281973783 steps=  398 RMS= 0.99814E-03 Markov E=    -406.9397428     t=   582554.8
Qu     141683 E=     -406.9397418888 steps=  333 RMS= 0.95075E-03 Markov E=    -406.9397428     t=   582555.8
Qu     141684 E=     -394.2050247588 steps=  519 RMS= 0.78649E-03 Markov E=    -406.9397419     t=   582557.6
Qu     141685 E=     -402.5099029460 steps=  451 RMS= 0.96407E-03 Markov E=    -406.9397419     t=   582559.1
Qu     141686 E=     -406.7802518339 steps=  350 RMS= 0.99363E-03 Markov E=    -406.9397419     t=   582560.0
Qu     141687 E=     -398.5339373558 steps=  489 RMS= 0.94336E-03 Markov E=    -406.7802518     t=   582561.7
Qu     141688 E=     -406.7803077878 steps=  382 RMS= 0.69892E-03 Markov E=    -406.7802518     t=   582562.8
Qu     141689 E=     -398.5339623407 steps=  487 RMS= 0.84305E-03 Markov E=    -406.7803078     t=   582564.5
Qu     141690 E=     -406.7802981270 steps=  365 RMS= 0.98687E-03 Markov E=    -406.7803078     t=   582565.5
Qu     141691 E=     -402.0515696380 steps=  499 RMS= 0.84261E-03 Markov E=    -406.7802981     t=   582567.2
Qu     141692 E=     -398.5339812512 steps=  575 RMS= 0.91172E-03 Markov E=    -406.7802981     t=   582569.4
Qu     141693 E=     -402.0515826192 steps=  484 RMS= 0.82118E-03 Markov E=    -406.7802981     t=   582571.0
Qu     141694 E=     -406.7802986101 steps=  371 RMS= 0.86329E-03 Markov E=    -406.7802981     t=   582572.1
Qu     141695 E=     -402.0515800539 steps=  649 RMS= 0.81355E-03 Markov E=    -406.7802986     t=   582574.6
Qu     141696 E=     -406.7802256833 steps=  317 RMS= 0.88759E-03 Markov E=    -406.7802986     t=   582575.4
Qu     141697 E=     -395.6643132304 steps=  772 RMS= 0.82315E-03 Markov E=    -406.7802257     t=   582578.6
Qu     141698 E=     -406.9397280434 steps=  405 RMS= 0.71257E-03 Markov E=    -406.7802257     t=   582579.8
Qu     141699 E=     -406.9397453861 steps=  640 RMS= 0.67175E-03 Markov E=    -406.9397280     t=   582582.3
Qu     141700 E=     -399.3290274512 steps=  407 RMS= 0.94286E-03 Markov E=    -406.9397454     t=   582583.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141701  did not converge
Qu     141701 E=  1061140.5339171000 steps= 5392 RMS= 0.46683E-01 Markov E=    -406.9397454     t=   582613.1
Qu     141702 E=     -406.9397353977 steps=  396 RMS= 0.88504E-03 Markov E=    -406.9397454     t=   582614.3
Qu     141703 E=     -406.9397323329 steps=  470 RMS= 0.97372E-03 Markov E=    -406.9397354     t=   582615.8
Qu     141704 E=     -398.4546917900 steps=  499 RMS= 0.94398E-03 Markov E=    -406.9397323     t=   582617.5
Qu     141705 E=     -398.7516945698 steps=  588 RMS= 0.87992E-03 Markov E=    -406.9397323     t=   582619.7
Qu     141706 E=     -404.0760535346 steps=  451 RMS= 0.93312E-03 Markov E=    -406.9397323     t=   582621.1
Qu     141707 E=     -406.9397270629 steps=  306 RMS= 0.90204E-03 Markov E=    -406.9397323     t=   582621.9
Qu     141708 E=     -402.6872059712 steps=  540 RMS= 0.88908E-03 Markov E=    -406.9397271     t=   582623.8
Qu     141709 E=     -398.4626841886 steps=  703 RMS= 0.54351E-03 Markov E=    -406.9397271     t=   582626.6
Qu     141710 E=     -398.4546906162 steps=  500 RMS= 0.97411E-03 Markov E=    -406.9397271     t=   582628.3
Qu     141711 E=     -398.4547580373 steps=  553 RMS= 0.86906E-03 Markov E=    -406.9397271     t=   582630.3
Qu     141712 E=     -398.5808871867 steps=  418 RMS= 0.90572E-03 Markov E=    -406.9397271     t=   582631.6
Qu     141713 E=     -406.9397077109 steps=  591 RMS= 0.89757E-03 Markov E=    -406.9397271     t=   582633.8
Qu     141714 E=     -384.9514229593 steps=  901 RMS= 0.77743E-03 Markov E=    -406.9397077     t=   582637.6
Qu     141715 E=     -381.6388985001 steps=  981 RMS= 0.99774E-03 Markov E=    -406.9397077     t=   582641.6
Qu     141716 E=     -402.4921118484 steps=  755 RMS= 0.87489E-03 Markov E=    -406.9397077     t=   582644.6
Qu     141717 E=     -406.9397207919 steps=  455 RMS= 0.84271E-03 Markov E=    -406.9397077     t=   582646.1
Qu     141718 E=     -400.5282199032 steps=  455 RMS= 0.76144E-03 Markov E=    -406.9397208     t=   582647.6
Qu     141719 E=     -406.9397068192 steps=  385 RMS= 0.87943E-03 Markov E=    -406.9397208     t=   582648.7
Qu     141720 E=     -406.9396993242 steps=  330 RMS= 0.91004E-03 Markov E=    -406.9397068     t=   582649.6
Qu     141721 E=     -399.6414024942 steps=  448 RMS= 0.98130E-03 Markov E=    -406.9396993     t=   582651.1
Qu     141722 E=     -398.0355849741 steps=  584 RMS= 0.93318E-03 Markov E=    -406.9396993     t=   582653.2
Qu     141723 E=     -406.9397451585 steps=  317 RMS= 0.73668E-03 Markov E=    -406.9396993     t=   582654.1
Qu     141724 E=     -398.7516888467 steps=  511 RMS= 0.72103E-03 Markov E=    -406.9397452     t=   582655.9
Qu     141725 E=     -398.4547374932 steps=  560 RMS= 0.79890E-03 Markov E=    -406.9397452     t=   582657.9
Qu     141726 E=     -401.2028950338 steps=  536 RMS= 0.76724E-03 Markov E=    -406.9397452     t=   582659.8
Qu     141727 E=     -381.5010429557 steps=  449 RMS= 0.85911E-03 Markov E=    -406.9397452     t=   582661.3
WARNING - Quench  141728  did not converge
Qu     141728 E=  1032265.4822861380 steps=10000 RMS= 0.29370     Markov E=    -406.9397452     t=   582715.9
Qu     141729 E=     -406.9397263426 steps=  513 RMS= 0.90364E-03 Markov E=    -406.9397452     t=   582717.7
Qu     141730 E=     -398.4546654937 steps=  496 RMS= 0.94295E-03 Markov E=    -406.9397263     t=   582719.4
Qu     141731 E=     -398.4547674818 steps=  535 RMS= 0.93739E-03 Markov E=    -406.9397263     t=   582721.3
Qu     141732 E=     -406.9397303612 steps=  374 RMS= 0.83591E-03 Markov E=    -406.9397263     t=   582722.4
Qu     141733 E=     -396.1616702366 steps=  897 RMS= 0.64541E-03 Markov E=    -406.9397304     t=   582726.1
Qu     141734 E=     -398.4547275111 steps=  439 RMS= 0.80735E-03 Markov E=    -406.9397304     t=   582727.5
Qu     141735 E=     -398.4547229540 steps=  519 RMS= 0.89131E-03 Markov E=    -406.9397304     t=   582729.3
Qu     141736 E=     -406.9397215894 steps=  398 RMS= 0.86306E-03 Markov E=    -406.9397304     t=   582730.5
Qu     141737 E=     -406.9397004753 steps=  335 RMS= 0.91324E-03 Markov E=    -406.9397216     t=   582731.4
Qu     141738 E=     -396.3095205193 steps=  587 RMS= 0.99352E-03 Markov E=    -406.9397005     t=   582733.6
Qu     141739 E=     -398.4547441616 steps=  480 RMS= 0.94355E-03 Markov E=    -406.9397005     t=   582735.2
Qu     141740 E=     -398.4547302242 steps=  482 RMS= 0.84758E-03 Markov E=    -406.9397005     t=   582736.8
Qu     141741 E=     -406.9397350635 steps=  387 RMS= 0.93026E-03 Markov E=    -406.9397005     t=   582737.9
Qu     141742 E=     -406.9397507794 steps=  456 RMS= 0.74969E-03 Markov E=    -406.9397351     t=   582739.4
Qu     141743 E=     -406.9397574316 steps=  484 RMS= 0.92095E-03 Markov E=    -406.9397508     t=   582741.0
Qu     141744 E=     -399.3290331470 steps=  470 RMS= 0.98696E-03 Markov E=    -406.9397574     t=   582742.6
Qu     141745 E=     -396.3161671010 steps=  750 RMS= 0.88152E-03 Markov E=    -406.9397574     t=   582745.6
Qu     141746 E=     -399.3395609145 steps=  514 RMS= 0.91134E-03 Markov E=    -406.9397574     t=   582747.4
Qu     141747 E=     -396.5081703646 steps=  603 RMS= 0.97294E-03 Markov E=    -406.9397574     t=   582749.7
Qu     141748 E=     -403.2906122378 steps=  792 RMS= 0.86616E-03 Markov E=    -406.9397574     t=   582752.9
Qu     141749 E=     -399.3290007505 steps=  372 RMS= 0.85862E-03 Markov E=    -406.9397574     t=   582754.0
Qu     141750 E=     -398.4547385124 steps=  886 RMS= 0.83647E-03 Markov E=    -406.9397574     t=   582757.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     141751 E=     -398.4549833384 steps=  598 RMS= 0.98303E-03 Markov E=    -406.9397574     t=   582760.0
Qu     141752 E=     -393.1012863660 steps=  624 RMS= 0.85813E-03 Markov E=    -406.9397574     t=   582762.4
Qu     141753 E=     -406.9397431684 steps=  475 RMS= 0.94348E-03 Markov E=    -406.9397574     t=   582764.0
Qu     141754 E=     -405.4500416221 steps=  385 RMS= 0.98006E-03 Markov E=    -406.9397432     t=   582765.1
Qu     141755 E=     -406.9397031665 steps=  348 RMS= 0.94393E-03 Markov E=    -406.9397432     t=   582766.1
Qu     141756 E=     -400.5282006662 steps=  408 RMS= 0.91236E-03 Markov E=    -406.9397032     t=   582767.4
Qu     141757 E=     -380.9279865981 steps=  927 RMS= 0.60504E-03 Markov E=    -406.9397032     t=   582771.3
Qu     141758 E=     -406.9397357767 steps=  807 RMS= 0.87691E-03 Markov E=    -406.9397032     t=   582774.6
Qu     141759 E=     -399.3290086775 steps=  476 RMS= 0.84120E-03 Markov E=    -406.9397358     t=   582776.2
Qu     141760 E=     -399.3290139664 steps=  598 RMS= 0.99250E-03 Markov E=    -406.9397358     t=   582778.4
Qu     141761 E=     -398.4629540035 steps=  926 RMS= 0.86787E-03 Markov E=    -406.9397358     t=   582782.4
Qu     141762 E=     -402.6872743863 steps=  489 RMS= 0.98058E-03 Markov E=    -406.9397358     t=   582784.0
Qu     141763 E=     -400.5281399602 steps=  387 RMS= 0.99361E-03 Markov E=    -406.9397358     t=   582785.2
Qu     141764 E=     -406.9397481293 steps=  403 RMS= 0.75655E-03 Markov E=    -406.9397358     t=   582786.4
Qu     141765 E=     -402.6872722016 steps=  539 RMS= 0.95526E-03 Markov E=    -406.9397481     t=   582788.3
Qu     141766 E=     -405.4500605815 steps=  543 RMS= 0.91264E-03 Markov E=    -406.9397481     t=   582790.2
Qu     141767 E=     -396.1553464622 steps=  443 RMS= 0.95564E-03 Markov E=    -405.4500606     t=   582791.7
Qu     141768 E=     -405.6607722053 steps=  698 RMS= 0.97300E-03 Markov E=    -405.4500606     t=   582794.4
Qu     141769 E=     -405.4500551467 steps=  564 RMS= 0.78711E-03 Markov E=    -405.6607722     t=   582796.5
Qu     141770 E=     -398.5808791101 steps=  366 RMS= 0.87615E-03 Markov E=    -405.4500551     t=   582797.5
Qu     141771 E=     -405.4945370945 steps=  668 RMS= 0.78660E-03 Markov E=    -405.4500551     t=   582800.2
Qu     141772 E=     -396.7548839635 steps=  493 RMS= 0.94098E-03 Markov E=    -405.4945371     t=   582801.9
Qu     141773 E=     -405.4945294500 steps=  320 RMS= 0.88206E-03 Markov E=    -405.4945371     t=   582802.8
Qu     141774 E=     -405.4945359224 steps=  330 RMS= 0.89390E-03 Markov E=    -405.4945294     t=   582803.7
Qu     141775 E=     -405.4944959713 steps=  392 RMS= 0.98714E-03 Markov E=    -405.4945359     t=   582804.9
Qu     141776 E=     -396.7129869785 steps=  440 RMS= 0.98021E-03 Markov E=    -405.4944960     t=   582806.3
Qu     141777 E=     -395.7475824001 steps=  389 RMS= 0.95411E-03 Markov E=    -405.4944960     t=   582807.4
Qu     141778 E=     -387.5474934078 steps=  715 RMS= 0.99554E-03 Markov E=    -405.4944960     t=   582810.2
Qu     141779 E=     -397.3494645072 steps=  402 RMS= 0.99374E-03 Markov E=    -405.4944960     t=   582811.5
Qu     141780 E=     -394.4250512814 steps=  750 RMS= 0.95176E-03 Markov E=    -405.4944960     t=   582814.5
Qu     141781 E=     -405.4945368626 steps=  441 RMS= 0.77035E-03 Markov E=    -405.4944960     t=   582815.9
Qu     141782 E=     -390.4538379219 steps=  768 RMS= 0.84761E-03 Markov E=    -405.4945369     t=   582819.0
Qu     141783 E=     -405.4945286769 steps=  383 RMS= 0.88827E-03 Markov E=    -405.4945369     t=   582820.2
Qu     141784 E=     -405.4944573550 steps=  316 RMS= 0.98414E-03 Markov E=    -405.4945287     t=   582821.0
Qu     141785 E=     -405.4945415976 steps=  398 RMS= 0.64229E-03 Markov E=    -405.4944574     t=   582822.2
Qu     141786 E=     -405.4945338453 steps=  375 RMS= 0.77332E-03 Markov E=    -405.4945416     t=   582823.3
Qu     141787 E=     -397.3494579366 steps=  342 RMS= 0.81955E-03 Markov E=    -405.4945338     t=   582824.3
Qu     141788 E=     -405.4945151618 steps=  311 RMS= 0.95246E-03 Markov E=    -405.4945338     t=   582825.1
Qu     141789 E=     -405.4945418257 steps=  382 RMS= 0.93890E-03 Markov E=    -405.4945152     t=   582826.3
Qu     141790 E=     -401.4591426931 steps=  676 RMS= 0.99486E-03 Markov E=    -405.4945418     t=   582828.9
Qu     141791 E=     -405.4942572017 steps=  676 RMS= 0.85947E-03 Markov E=    -405.4945418     t=   582831.5
Qu     141792 E=     -405.4945090527 steps=  329 RMS= 0.77185E-03 Markov E=    -405.4942572     t=   582832.4
Qu     141793 E=     -405.4945202665 steps=  459 RMS= 0.77884E-03 Markov E=    -405.4945091     t=   582833.9
Qu     141794 E=     -405.4945113882 steps=  345 RMS= 0.93711E-03 Markov E=    -405.4945203     t=   582834.9
Qu     141795 E=     -405.4945336712 steps=  387 RMS= 0.77118E-03 Markov E=    -405.4945114     t=   582836.0
Qu     141796 E=     -405.4945066176 steps=  358 RMS= 0.91519E-03 Markov E=    -405.4945337     t=   582837.0
Qu     141797 E=     -396.7130154981 steps=  490 RMS= 0.91891E-03 Markov E=    -405.4945066     t=   582838.7
Qu     141798 E=     -405.4945560417 steps=  426 RMS= 0.93672E-03 Markov E=    -405.4945066     t=   582840.0
Qu     141799 E=     -402.8360817633 steps=  654 RMS= 0.94770E-03 Markov E=    -405.4945560     t=   582842.6
Qu     141800 E=     -396.7130092102 steps=  405 RMS= 0.94411E-03 Markov E=    -405.4945560     t=   582843.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     141801 E=     -383.7948069196 steps=  473 RMS= 0.82533E-03 Markov E=    -405.4945560     t=   582845.4
Qu     141802 E=     -401.4591882708 steps=  439 RMS= 0.94943E-03 Markov E=    -405.4945560     t=   582846.8
Qu     141803 E=     -405.4945452842 steps=  636 RMS= 0.86477E-03 Markov E=    -405.4945560     t=   582849.3
Qu     141804 E=     -405.4945405573 steps=  319 RMS= 0.92766E-03 Markov E=    -405.4945453     t=   582850.1
Qu     141805 E=     -405.4945363557 steps=  362 RMS= 0.87883E-03 Markov E=    -405.4945406     t=   582851.2
Qu     141806 E=     -384.3997706197 steps=  676 RMS= 0.99903E-03 Markov E=    -405.4945364     t=   582853.8
Qu     141807 E=     -397.3494103852 steps=  367 RMS= 0.88488E-03 Markov E=    -405.4945364     t=   582854.9
Qu     141808 E=     -405.4945032395 steps=  369 RMS= 0.88187E-03 Markov E=    -405.4945364     t=   582856.0
Qu     141809 E=     -405.4945247450 steps=  400 RMS= 0.92457E-03 Markov E=    -405.4945032     t=   582857.2
Qu     141810 E=     -390.1540263025 steps=  490 RMS= 0.89282E-03 Markov E=    -405.4945247     t=   582858.9
Qu     141811 E=     -405.4945274707 steps=  357 RMS= 0.95180E-03 Markov E=    -405.4945247     t=   582859.9
Qu     141812 E=     -399.6339828768 steps=  597 RMS= 0.95658E-03 Markov E=    -405.4945275     t=   582862.2
Qu     141813 E=     -404.4448579178 steps=  433 RMS= 0.99981E-03 Markov E=    -405.4945275     t=   582863.6
Qu     141814 E=     -404.4448734212 steps=  448 RMS= 0.85600E-03 Markov E=    -404.4448579     t=   582865.0
Qu     141815 E=     -404.4448508510 steps=  387 RMS= 0.99926E-03 Markov E=    -404.4448734     t=   582866.2
Qu     141816 E=     -395.6079900971 steps=  737 RMS= 0.90005E-03 Markov E=    -404.4448509     t=   582869.2
Qu     141817 E=     -399.9894647952 steps=  509 RMS= 0.99443E-03 Markov E=    -404.4448509     t=   582870.9
Qu     141818 E=     4459.8971937741 steps=  966 RMS= 0.97655E-03 Markov E=    -404.4448509     t=   582875.1
Qu     141819 E=     -404.4448915789 steps=  589 RMS= 0.80254E-03 Markov E=    -404.4448509     t=   582877.3
Qu     141820 E=     -394.4416555058 steps=  618 RMS= 0.85335E-03 Markov E=    -404.4448916     t=   582879.6
Qu     141821 E=     -394.4416502687 steps=  585 RMS= 0.89257E-03 Markov E=    -404.4448916     t=   582881.8
Qu     141822 E=     -394.4416826908 steps=  564 RMS= 0.77848E-03 Markov E=    -404.4448916     t=   582883.8
Qu     141823 E=     -394.4416894213 steps=  818 RMS= 0.55842E-03 Markov E=    -404.4448916     t=   582887.3
Qu     141824 E=     -394.4065580887 steps=  698 RMS= 0.85754E-03 Markov E=    -404.4448916     t=   582890.1
Qu     141825 E=     -396.4295058820 steps=  503 RMS= 0.90760E-03 Markov E=    -404.4448916     t=   582891.8
Qu     141826 E=     -394.4416686706 steps=  601 RMS= 0.85364E-03 Markov E=    -404.4448916     t=   582894.1
WARNING - Quench  141827  did not converge
Qu     141827 E=  1069191.9229314220 steps=10000 RMS=  4.5603     Markov E=    -404.4448916     t=   582941.1
Qu     141828 E=     -404.4448320247 steps=  396 RMS= 0.99751E-03 Markov E=    -404.4448916     t=   582942.2
Qu     141829 E=     -394.4414543453 steps=  679 RMS= 0.97589E-03 Markov E=    -404.4448320     t=   582944.5
Qu     141830 E=     -394.4416676899 steps=  531 RMS= 0.98958E-03 Markov E=    -404.4448320     t=   582946.1
Qu     141831 E=     -397.0780337536 steps=  450 RMS= 0.91518E-03 Markov E=    -404.4448320     t=   582947.4
Qu     141832 E=     -404.4448450133 steps=  348 RMS= 0.94972E-03 Markov E=    -404.4448320     t=   582948.3
Qu     141833 E=     -394.4414488482 steps=  603 RMS= 0.97224E-03 Markov E=    -404.4448450     t=   582950.2
Qu     141834 E=     -394.4416602375 steps=  703 RMS= 0.77982E-03 Markov E=    -404.4448450     t=   582952.6
Qu     141835 E=     -397.0779594620 steps=  445 RMS= 0.91713E-03 Markov E=    -404.4448450     t=   582953.9
Qu     141836 E=     -404.4448226365 steps=  397 RMS= 0.97935E-03 Markov E=    -404.4448450     t=   582955.0
Qu     141837 E=     -397.0780421144 steps=  452 RMS= 0.98414E-03 Markov E=    -404.4448226     t=   582956.3
Qu     141838 E=     -386.9973245517 steps=  733 RMS= 0.99465E-03 Markov E=    -404.4448226     t=   582958.8
Qu     141839 E=     -394.6135114785 steps=  793 RMS= 0.65753E-03 Markov E=    -404.4448226     t=   582961.6
Qu     141840 E=     -404.4448709471 steps=  499 RMS= 0.87875E-03 Markov E=    -404.4448226     t=   582963.1
Qu     141841 E=     -404.4448622755 steps=  470 RMS= 0.92690E-03 Markov E=    -404.4448709     t=   582964.5
Qu     141842 E=     -404.4448576276 steps=  353 RMS= 0.91287E-03 Markov E=    -404.4448623     t=   582965.4
Qu     141843 E=     -404.4448200747 steps=  421 RMS= 0.92322E-03 Markov E=    -404.4448576     t=   582966.6
Qu     141844 E=     -397.0780038071 steps=  399 RMS= 0.82905E-03 Markov E=    -404.4448201     t=   582967.7
Qu     141845 E=     -394.4488353282 steps=  765 RMS= 0.88584E-03 Markov E=    -404.4448201     t=   582970.3
Qu     141846 E=     -385.3084700088 steps=  898 RMS= 0.81631E-03 Markov E=    -404.4448201     t=   582973.6
Qu     141847 E=     -404.4448405525 steps=  386 RMS= 0.85363E-03 Markov E=    -404.4448201     t=   582974.6
Qu     141848 E=     -394.4416086062 steps=  594 RMS= 0.99956E-03 Markov E=    -404.4448406     t=   582976.6
Qu     141849 E=     -394.4416670795 steps=  589 RMS= 0.79351E-03 Markov E=    -404.4448406     t=   582978.5
Qu     141850 E=     -394.6110676076 steps=  492 RMS= 0.59890E-03 Markov E=    -404.4448406     t=   582980.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     141851 E=     -396.7548629587 steps=  458 RMS= 0.93601E-03 Markov E=    -404.4448406     t=   582981.3
Qu     141852 E=     -397.0780179556 steps=  508 RMS= 0.96170E-03 Markov E=    -404.4448406     t=   582982.8
Qu     141853 E=     -404.4448669122 steps=  350 RMS= 0.85832E-03 Markov E=    -404.4448406     t=   582983.8
Qu     141854 E=     -404.4448010449 steps=  342 RMS= 0.92125E-03 Markov E=    -404.4448669     t=   582984.6
Qu     141855 E=     -394.4416553943 steps=  578 RMS= 0.99474E-03 Markov E=    -404.4448010     t=   582986.5
Qu     141856 E=     -404.4448598404 steps=  470 RMS= 0.95079E-03 Markov E=    -404.4448010     t=   582987.9
Qu     141857 E=     -401.5179794483 steps=  402 RMS= 0.95661E-03 Markov E=    -404.4448598     t=   582989.0
Qu     141858 E=     -393.2898357702 steps=  566 RMS= 0.88979E-03 Markov E=    -404.4448598     t=   582990.7
Qu     141859 E=     -397.0780171186 steps=  394 RMS= 0.84912E-03 Markov E=    -404.4448598     t=   582991.8
Qu     141860 E=     -404.4448757252 steps=  642 RMS= 0.88879E-03 Markov E=    -404.4448598     t=   582993.9
Qu     141861 E=     -403.6429785155 steps=  426 RMS= 0.91390E-03 Markov E=    -404.4448757     t=   582995.1
Qu     141862 E=     -399.8840806357 steps=  598 RMS= 0.90255E-03 Markov E=    -404.4448757     t=   582997.1
Qu     141863 E=     -396.7548658472 steps=  469 RMS= 0.98128E-03 Markov E=    -404.4448757     t=   582998.5
Qu     141864 E=     -397.0779904881 steps=  508 RMS= 0.86896E-03 Markov E=    -404.4448757     t=   583000.0
Qu     141865 E=     -396.7548255834 steps=  454 RMS= 0.99168E-03 Markov E=    -404.4448757     t=   583001.3
Qu     141866 E=     -391.3798914129 steps=  669 RMS= 0.97014E-03 Markov E=    -404.4448757     t=   583003.6
Qu     141867 E=     -404.4448650997 steps=  419 RMS= 0.99538E-03 Markov E=    -404.4448757     t=   583004.7
Qu     141868 E=     -404.4448680145 steps=  440 RMS= 0.88472E-03 Markov E=    -404.4448651     t=   583006.0
Qu     141869 E=     -396.7548562447 steps=  466 RMS= 0.85916E-03 Markov E=    -404.4448680     t=   583007.4
Qu     141870 E=     -397.0780489360 steps=  601 RMS= 0.56961E-03 Markov E=    -404.4448680     t=   583009.3
Qu     141871 E=     -397.0780274339 steps=  381 RMS= 0.94374E-03 Markov E=    -404.4448680     t=   583010.4
Qu     141872 E=     -380.9805624455 steps=  720 RMS= 0.94564E-03 Markov E=    -404.4448680     t=   583012.9
Qu     141873 E=     -394.4094607460 steps=  705 RMS= 0.93111E-03 Markov E=    -404.4448680     t=   583015.2
Qu     141874 E=     -393.6044752428 steps=  761 RMS= 0.88185E-03 Markov E=    -404.4448680     t=   583017.9
Qu     141875 E=     -394.4415397428 steps=  578 RMS= 0.95913E-03 Markov E=    -404.4448680     t=   583019.7
Qu     141876 E=     -406.9135655557 steps=  405 RMS= 0.84388E-03 Markov E=    -404.4448680     t=   583020.8
Qu     141877 E=     -402.3334333454 steps=  629 RMS= 0.96148E-03 Markov E=    -406.9135656     t=   583023.0
Qu     141878 E=     -399.6519233450 steps=  773 RMS= 0.88312E-03 Markov E=    -406.9135656     t=   583025.7
Qu     141879 E=     -388.8640598863 steps= 1119 RMS= 0.96481E-03 Markov E=    -406.9135656     t=   583029.9
Qu     141880 E=     -399.6351718900 steps=  666 RMS= 0.81555E-03 Markov E=    -406.9135656     t=   583032.2
Qu     141881 E=   151009.4108480792 steps= 4527 RMS= 0.61793E-03 Markov E=    -406.9135656     t=   583052.2
Qu     141882 E=     -399.6339850582 steps=  491 RMS= 0.99652E-03 Markov E=    -406.9135656     t=   583053.8
Qu     141883 E=     -406.9135660266 steps=  359 RMS= 0.91695E-03 Markov E=    -406.9135656     t=   583054.7
Qu     141884 E=     -385.1850423580 steps=  517 RMS= 0.94863E-03 Markov E=    -406.9135660     t=   583056.3
Qu     141885 E=     -399.6339770978 steps=  444 RMS= 0.88583E-03 Markov E=    -406.9135660     t=   583057.6
Qu     141886 E=     -406.9136022816 steps=  357 RMS= 0.95636E-03 Markov E=    -406.9135660     t=   583058.5
Qu     141887 E=     -406.9135894962 steps=  331 RMS= 0.89404E-03 Markov E=    -406.9136023     t=   583059.4
Qu     141888 E=     -388.0880811893 steps=  689 RMS= 0.82521E-03 Markov E=    -406.9135895     t=   583061.8
Qu     141889 E=     -398.9969075776 steps=  427 RMS= 0.78554E-03 Markov E=    -406.9135895     t=   583063.0
Qu     141890 E=     -399.2702768890 steps=  534 RMS= 0.94668E-03 Markov E=    -406.9135895     t=   583064.7
Qu     141891 E=     -404.3212011692 steps=  467 RMS= 0.97718E-03 Markov E=    -406.9135895     t=   583066.1
Qu     141892 E=     -399.6339621552 steps=  618 RMS= 0.96418E-03 Markov E=    -406.9135895     t=   583068.1
Qu     141893 E=     -393.5894771068 steps=  697 RMS= 0.86155E-03 Markov E=    -406.9135895     t=   583070.6
Qu     141894 E=     2963.6784609839 steps=  520 RMS= 0.80657E-03 Markov E=    -406.9135895     t=   583072.2
Qu     141895 E=     -406.9761542630 steps=  854 RMS= 0.80416E-03 Markov E=    -406.9135895     t=   583075.2
Qu     141896 E=     -406.9135893496 steps=  385 RMS= 0.97471E-03 Markov E=    -406.9761543     t=   583076.3
Qu     141897 E=     -390.7983139269 steps=  823 RMS= 0.88421E-03 Markov E=    -406.9135893     t=   583079.2
Qu     141898 E=     -363.6966706086 steps=  762 RMS= 0.97217E-03 Markov E=    -406.9135893     t=   583081.9
Qu     141899 E=     -406.9136129773 steps=  381 RMS= 0.85553E-03 Markov E=    -406.9135893     t=   583082.9
Qu     141900 E=     -399.6339490154 steps=  662 RMS= 0.96883E-03 Markov E=    -406.9136130     t=   583085.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     141901 E=     -389.3813515321 steps=  723 RMS= 0.69793E-03 Markov E=    -406.9136130     t=   583087.8
Qu     141902 E=     -406.9135401667 steps=  720 RMS= 0.86784E-03 Markov E=    -406.9136130     t=   583090.2
Qu     141903 E=     -398.9968870712 steps=  395 RMS= 0.78111E-03 Markov E=    -406.9135402     t=   583091.3
Qu     141904 E=     -406.9708220154 steps=  797 RMS= 0.99650E-03 Markov E=    -406.9135402     t=   583094.1
Qu     141905 E=     -406.9136074433 steps=  526 RMS= 0.99118E-03 Markov E=    -406.9708220     t=   583095.7
Qu     141906 E=     -398.9969058691 steps=  447 RMS= 0.72109E-03 Markov E=    -406.9136074     t=   583097.0
Qu     141907 E=     -406.9135881410 steps=  420 RMS= 0.82015E-03 Markov E=    -406.9136074     t=   583098.2
Qu     141908 E=     -398.9969033292 steps=  397 RMS= 0.84564E-03 Markov E=    -406.9135881     t=   583099.3
Qu     141909 E=     -383.4617165277 steps=  640 RMS= 0.91022E-03 Markov E=    -406.9135881     t=   583101.4
Qu     141910 E=     -401.8760892911 steps=  478 RMS= 0.78636E-03 Markov E=    -406.9135881     t=   583102.8
Qu     141911 E=     -406.9135877040 steps=  496 RMS= 0.90615E-03 Markov E=    -406.9135881     t=   583104.3
Qu     141912 E=     -401.5180134127 steps=  506 RMS= 0.87895E-03 Markov E=    -406.9135877     t=   583105.9
Qu     141913 E=     2081.7679669835 steps=  477 RMS= 0.90609E-03 Markov E=    -406.9135877     t=   583107.3
Qu     141914 E=     -399.6640407623 steps=  769 RMS= 0.78978E-03 Markov E=    -406.9135877     t=   583109.9
Qu     141915 E=     -389.9774948041 steps=  522 RMS= 0.97085E-03 Markov E=    -406.9135877     t=   583111.6
Qu     141916 E=     -408.5583873572 steps=  340 RMS= 0.98867E-03 Markov E=    -406.9135877     t=   583112.4
Qu     141917 E=     -399.9994949296 steps=  527 RMS= 0.88455E-03 Markov E=    -408.5583874     t=   583114.1
Qu     141918 E=     -408.5584132351 steps=  325 RMS= 0.78063E-03 Markov E=    -408.5583874     t=   583114.9
Qu     141919 E=     -396.2258739694 steps=  820 RMS= 0.75355E-03 Markov E=    -408.5584132     t=   583117.9
Qu     141920 E=     -408.5583802410 steps=  323 RMS= 0.99198E-03 Markov E=    -408.5584132     t=   583118.7
Qu     141921 E=     -408.5584030516 steps=  358 RMS= 0.95584E-03 Markov E=    -408.5583802     t=   583119.7
Qu     141922 E=     -399.0899382567 steps=  394 RMS= 0.99981E-03 Markov E=    -408.5584031     t=   583120.8
Qu     141923 E=     -394.2771518867 steps=  393 RMS= 0.97045E-03 Markov E=    -408.5584031     t=   583121.8
Qu     141924 E=     -408.5584106577 steps=  316 RMS= 0.89434E-03 Markov E=    -408.5584031     t=   583122.6
Qu     141925 E=     -399.9986461062 steps=  360 RMS= 0.93913E-03 Markov E=    -408.5584107     t=   583123.6
Qu     141926 E=     -408.5583233794 steps=  369 RMS= 0.97650E-03 Markov E=    -408.5584107     t=   583124.6
Qu     141927 E=     -408.5584125865 steps=  412 RMS= 0.97051E-03 Markov E=    -408.5583234     t=   583125.8
Qu     141928 E=   147633.2583847733 steps= 3970 RMS= 0.91973E-03 Markov E=    -408.5584126     t=   583143.5
Qu     141929 E=     -395.9151089120 steps=  489 RMS= 0.91999E-03 Markov E=    -408.5584126     t=   583144.9
Qu     141930 E=     -399.9995143489 steps=  459 RMS= 0.88862E-03 Markov E=    -408.5584126     t=   583146.3
Qu     141931 E=     -398.5256688385 steps=  584 RMS= 0.80185E-03 Markov E=    -408.5584126     t=   583148.2
Qu     141932 E=     -404.2051339029 steps=  468 RMS= 0.83745E-03 Markov E=    -408.5584126     t=   583149.6
Qu     141933 E=     -390.6614382313 steps=  816 RMS= 0.96981E-03 Markov E=    -408.5584126     t=   583152.5
Qu     141934 E=     -390.9313582671 steps=  523 RMS= 0.56229E-03 Markov E=    -408.5584126     t=   583154.1
Qu     141935 E=     -408.5584209529 steps=  533 RMS= 0.97573E-03 Markov E=    -408.5584126     t=   583155.8
Qu     141936 E=     -399.0899073775 steps=  392 RMS= 0.90003E-03 Markov E=    -408.5584210     t=   583156.9
Qu     141937 E=     -372.3089847628 steps=  853 RMS= 0.98997E-03 Markov E=    -408.5584210     t=   583160.0
Qu     141938 E=     -396.2258498154 steps=  479 RMS= 0.97418E-03 Markov E=    -408.5584210     t=   583161.4
Qu     141939 E=     -408.5584117987 steps=  350 RMS= 0.87912E-03 Markov E=    -408.5584210     t=   583162.3
Qu     141940 E=     -408.5583607708 steps=  300 RMS= 0.95417E-03 Markov E=    -408.5584118     t=   583163.1
Qu     141941 E=     -408.5584195867 steps=  646 RMS= 0.86947E-03 Markov E=    -408.5583608     t=   583165.2
Qu     141942 E=     -408.5583943570 steps=  457 RMS= 0.94993E-03 Markov E=    -408.5584196     t=   583166.6
Qu     141943 E=     -399.9995074201 steps=  546 RMS= 0.86381E-03 Markov E=    -408.5583944     t=   583168.3
Qu     141944 E=     -399.1986551725 steps=  544 RMS= 0.79152E-03 Markov E=    -408.5583944     t=   583170.1
Qu     141945 E=     -399.9994749923 steps=  455 RMS= 0.97031E-03 Markov E=    -408.5583944     t=   583171.4
Qu     141946 E=     -408.5584246031 steps=  362 RMS= 0.96894E-03 Markov E=    -408.5583944     t=   583172.4
Qu     141947 E=     -399.9994849991 steps=  474 RMS= 0.95085E-03 Markov E=    -408.5584246     t=   583173.8
Qu     141948 E=     -399.9994751140 steps=  629 RMS= 0.95494E-03 Markov E=    -408.5584246     t=   583175.9
Qu     141949 E=     -392.2872883629 steps=  435 RMS= 0.79926E-03 Markov E=    -408.5584246     t=   583177.2
Qu     141950 E=     -408.5584019353 steps=  399 RMS= 0.88291E-03 Markov E=    -408.5584246     t=   583178.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     141951 E=     -395.3750742658 steps=  782 RMS= 0.69384E-03 Markov E=    -408.5584019     t=   583181.1
Qu     141952 E=     -408.5584278067 steps=  459 RMS= 0.74880E-03 Markov E=    -408.5584019     t=   583182.4
Qu     141953 E=     -399.9994801688 steps=  540 RMS= 0.97596E-03 Markov E=    -408.5584278     t=   583184.1
Qu     141954 E=     -396.6272091329 steps=  434 RMS= 0.89110E-03 Markov E=    -408.5584278     t=   583185.4
Qu     141955 E=     -395.4876021865 steps=  432 RMS= 0.78585E-03 Markov E=    -408.5584278     t=   583186.6
Qu     141956 E=     -408.5583777200 steps=  344 RMS= 0.94970E-03 Markov E=    -408.5584278     t=   583187.5
Qu     141957 E=     -384.8690869074 steps=  575 RMS= 0.99373E-03 Markov E=    -408.5583777     t=   583189.3
Qu     141958 E=     -392.2872899144 steps=  463 RMS= 0.91695E-03 Markov E=    -408.5583777     t=   583190.7
Qu     141959 E=     -393.6999789448 steps=  765 RMS= 0.84880E-03 Markov E=    -408.5583777     t=   583193.5
Qu     141960 E=     -408.5584109831 steps=  315 RMS= 0.81256E-03 Markov E=    -408.5583777     t=   583194.3
Qu     141961 E=     -408.5584135598 steps=  363 RMS= 0.92836E-03 Markov E=    -408.5584110     t=   583195.2
Qu     141962 E=     -399.9994883491 steps=  488 RMS= 0.96609E-03 Markov E=    -408.5584136     t=   583196.7
Qu     141963 E=     -408.5584004347 steps=  341 RMS= 0.94685E-03 Markov E=    -408.5584136     t=   583197.6
Qu     141964 E=     -392.2717407334 steps=  598 RMS= 0.96212E-03 Markov E=    -408.5584004     t=   583199.5
Qu     141965 E=     -408.5583814824 steps=  329 RMS= 0.98801E-03 Markov E=    -408.5584004     t=   583200.4
Qu     141966 E=     -399.9990436301 steps=  263 RMS= 0.92436E-03 Markov E=    -408.5583815     t=   583201.0
Qu     141967 E=     -410.8175908938 steps=  347 RMS= 0.90187E-03 Markov E=    -408.5583815     t=   583201.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  141968  did not converge
Qu     141968 E=     -405.6070188991 steps=  993 RMS= 0.12451E-01 Markov E=    -410.8175909     t=   583205.7
Qu     141969 E=     -410.2681217119 steps=  412 RMS= 0.87202E-03 Markov E=    -410.8175909     t=   583206.8
Qu     141970 E=     -405.4927957243 steps=  544 RMS= 0.93976E-03 Markov E=    -410.2681217     t=   583208.6
Qu     141971 E=     -404.5267411297 steps=  715 RMS= 0.88122E-03 Markov E=    -410.2681217     t=   583211.0
Qu     141972 E=     -410.2680909478 steps=  356 RMS= 0.98105E-03 Markov E=    -410.2681217     t=   583211.9
Qu     141973 E=     -401.9228674977 steps=  390 RMS= 0.88849E-03 Markov E=    -410.2680909     t=   583213.0
Qu     141974 E=     -405.4927748185 steps=  576 RMS= 0.89286E-03 Markov E=    -410.2680909     t=   583214.9
Qu     141975 E=     -410.2681161930 steps=  358 RMS= 0.97924E-03 Markov E=    -410.2680909     t=   583215.8
Qu     141976 E=     -402.0516785237 steps=  504 RMS= 0.90583E-03 Markov E=    -410.2681162     t=   583217.4
Qu     141977 E=     -397.5230828484 steps=  775 RMS= 0.93827E-03 Markov E=    -410.2681162     t=   583220.1
Qu     141978 E=     -405.4928086645 steps=  412 RMS= 0.91806E-03 Markov E=    -410.2681162     t=   583221.3
Qu     141979 E=     -410.2680863006 steps=  323 RMS= 0.96367E-03 Markov E=    -410.2681162     t=   583222.1
Qu     141980 E=     -405.4928191078 steps=  506 RMS= 0.88561E-03 Markov E=    -410.2680863     t=   583223.7
Qu     141981 E=     -410.2681658431 steps=  604 RMS= 0.94210E-03 Markov E=    -410.2680863     t=   583225.7
Qu     141982 E=     -405.4928200569 steps=  515 RMS= 0.78191E-03 Markov E=    -410.2681658     t=   583227.3
Qu     141983 E=     -401.2492492179 steps=  441 RMS= 0.84187E-03 Markov E=    -410.2681658     t=   583228.6
Qu     141984 E=     -410.2680433797 steps=  316 RMS= 0.99452E-03 Markov E=    -410.2681658     t=   583229.4
Qu     141985 E=     3286.2706119370 steps= 1080 RMS= 0.84678E-03 Markov E=    -410.2680434     t=   583233.3
Qu     141986 E=     -410.2681211283 steps=  446 RMS= 0.82968E-03 Markov E=    -410.2680434     t=   583234.6
Qu     141987 E=     -405.8635795589 steps=  641 RMS= 0.99732E-03 Markov E=    -410.2681211     t=   583236.8
Qu     141988 E=     -410.2681192655 steps=  467 RMS= 0.86408E-03 Markov E=    -410.2681211     t=   583238.2
Qu     141989 E=     -409.7871028525 steps=  387 RMS= 0.99133E-03 Markov E=    -410.2681193     t=   583239.2
Qu     141990 E=     3289.3759009282 steps=  518 RMS= 0.73545E-03 Markov E=    -410.2681193     t=   583240.9
Qu     141991 E=     -410.2681281010 steps=  441 RMS= 0.52733E-03 Markov E=    -410.2681193     t=   583242.1
Qu     141992 E=     -397.5231018641 steps=  398 RMS= 0.96502E-03 Markov E=    -410.2681281     t=   583243.2
Qu     141993 E=     -410.2681032306 steps=  425 RMS= 0.73799E-03 Markov E=    -410.2681281     t=   583244.5
Qu     141994 E=     -410.2681199207 steps=  312 RMS= 0.96061E-03 Markov E=    -410.2681032     t=   583245.3
Qu     141995 E=     -394.4124267897 steps=  490 RMS= 0.95421E-03 Markov E=    -410.2681199     t=   583246.7
Qu     141996 E=     -405.5021275318 steps=  698 RMS= 0.81598E-03 Markov E=    -410.2681199     t=   583249.2
Qu     141997 E=     -405.4927575950 steps=  388 RMS= 0.96165E-03 Markov E=    -410.2681199     t=   583250.2
Qu     141998 E=     -410.2681136220 steps=  430 RMS= 0.83973E-03 Markov E=    -410.2681199     t=   583251.5
Qu     141999 E=     -406.2155410549 steps=  418 RMS= 0.82923E-03 Markov E=    -410.2681136     t=   583252.7
Qu     142000 E=     -410.2681223591 steps=  441 RMS= 0.88768E-03 Markov E=    -410.2681136     t=   583254.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     142001 E=     -382.4274590865 steps=  495 RMS= 0.78971E-03 Markov E=    -410.2681224     t=   583255.5
Qu     142002 E=     -399.5627439492 steps=  469 RMS= 0.96297E-03 Markov E=    -410.2681224     t=   583256.9
Qu     142003 E=     -410.2681358687 steps=  591 RMS= 0.97021E-03 Markov E=    -410.2681224     t=   583258.8
Qu     142004 E=     -410.2681217183 steps=  474 RMS= 0.97735E-03 Markov E=    -410.2681359     t=   583260.2
Qu     142005 E=     -387.0801201792 steps=  751 RMS= 0.93430E-03 Markov E=    -410.2681217     t=   583262.8
Qu     142006 E=     -397.9414108600 steps=  338 RMS= 0.96969E-03 Markov E=    -410.2681217     t=   583263.6
Qu     142007 E=     -407.7959192726 steps=  550 RMS= 0.95214E-03 Markov E=    -410.2681217     t=   583265.4
Qu     142008 E=     -405.4928074776 steps=  453 RMS= 0.65243E-03 Markov E=    -410.2681217     t=   583266.7
Qu     142009 E=     -384.3667541775 steps=  807 RMS= 0.80942E-03 Markov E=    -410.2681217     t=   583269.6
Qu     142010 E=     -405.4927991414 steps=  484 RMS= 0.82751E-03 Markov E=    -410.2681217     t=   583271.0
Qu     142011 E=     -395.6327755719 steps=  707 RMS= 0.91851E-03 Markov E=    -410.2681217     t=   583273.5
Qu     142012 E=     -375.8310995848 steps=  543 RMS= 0.98995E-03 Markov E=    -410.2681217     t=   583275.2
Qu     142013 E=     -410.2681032234 steps=  418 RMS= 0.99214E-03 Markov E=    -410.2681217     t=   583276.4
Qu     142014 E=     -397.4227312729 steps=  628 RMS= 0.99401E-03 Markov E=    -410.2681032     t=   583278.4
Qu     142015 E=     -410.2680980728 steps=  337 RMS= 0.93247E-03 Markov E=    -410.2681032     t=   583279.3
Qu     142016 E=     -399.4606545278 steps=  441 RMS= 0.96809E-03 Markov E=    -410.2680981     t=   583280.6
Qu     142017 E=     -386.1180944731 steps=  634 RMS= 0.95638E-03 Markov E=    -410.2680981     t=   583282.7
Qu     142018 E=     -405.5963129242 steps=  536 RMS= 0.98229E-03 Markov E=    -410.2680981     t=   583284.4
Qu     142019 E=     -405.4928066154 steps=  453 RMS= 0.97743E-03 Markov E=    -410.2680981     t=   583285.8
Qu     142020 E=     -404.2244510649 steps=  604 RMS= 0.91828E-03 Markov E=    -410.2680981     t=   583287.8
Qu     142021 E=     -379.2891101664 steps=  629 RMS= 0.88992E-03 Markov E=    -410.2680981     t=   583289.9
Qu     142022 E=     -394.1530996378 steps=  623 RMS= 0.66692E-03 Markov E=    -410.2680981     t=   583292.1
Qu     142023 E=     -407.7958525740 steps=  319 RMS= 0.74999E-03 Markov E=    -410.2680981     t=   583292.9
Qu     142024 E=     -410.2680924122 steps=  317 RMS= 0.98922E-03 Markov E=    -410.2680981     t=   583293.7
Qu     142025 E=     -405.4928007149 steps=  463 RMS= 0.95918E-03 Markov E=    -410.2680924     t=   583295.1
Qu     142026 E=     -410.8176020197 steps=  408 RMS= 0.96868E-03 Markov E=    -410.2680924     t=   583296.2
Qu     142027 E=     -400.1664739805 steps=  810 RMS= 0.58064E-03 Markov E=    -410.8176020     t=   583299.2
Qu     142028 E=     -405.5677286703 steps=  760 RMS= 0.86138E-03 Markov E=    -410.8176020     t=   583301.8
Qu     142029 E=     -405.6075877779 steps=  491 RMS= 0.71624E-03 Markov E=    -410.8176020     t=   583303.3
Qu     142030 E=     -390.6023535836 steps=  633 RMS= 0.91359E-03 Markov E=    -410.8176020     t=   583305.4
Qu     142031 E=     -392.8193882204 steps=  815 RMS= 0.99646E-03 Markov E=    -410.8176020     t=   583308.3
Qu     142032 E=     -380.8273293722 steps=  888 RMS= 0.85118E-03 Markov E=    -410.8176020     t=   583311.6
Qu     142033 E=     -387.8241008170 steps=  629 RMS= 0.69815E-03 Markov E=    -410.8176020     t=   583313.7
Qu     142034 E=     -410.8175986835 steps=  404 RMS= 0.78225E-03 Markov E=    -410.8176020     t=   583314.9
Qu     142035 E=     -394.9123428247 steps=  400 RMS= 0.93014E-03 Markov E=    -410.8175987     t=   583316.0
Qu     142036 E=     -394.1613614883 steps=  504 RMS= 0.84032E-03 Markov E=    -410.8175987     t=   583317.5
Qu     142037 E=     -410.8176127711 steps=  327 RMS= 0.88373E-03 Markov E=    -410.8175987     t=   583318.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142038  did not converge
Qu     142038 E=   557887.2787391900 steps= 7050 RMS= 0.52563E-02 Markov E=    -410.8176128     t=   583350.7
Qu     142039 E=     -391.2538260117 steps=  591 RMS= 0.99804E-03 Markov E=    -410.8176128     t=   583352.7
Qu     142040 E=     -408.5583923251 steps=  394 RMS= 0.96161E-03 Markov E=    -410.8176128     t=   583353.8
Qu     142041 E=     -410.8176141142 steps=  354 RMS= 0.76531E-03 Markov E=    -410.8176128     t=   583354.7
Qu     142042 E=     -400.0408323138 steps=  608 RMS= 0.78376E-03 Markov E=    -410.8176141     t=   583356.7
Qu     142043 E=     -410.8176178833 steps=  315 RMS= 0.95792E-03 Markov E=    -410.8176141     t=   583357.5
Qu     142044 E=     -405.5970742418 steps=  415 RMS= 0.92737E-03 Markov E=    -410.8176179     t=   583358.7
Qu     142045 E=     -408.4451475486 steps=  459 RMS= 0.95462E-03 Markov E=    -410.8176179     t=   583360.0
Qu     142046 E=     -408.4451906666 steps=  447 RMS= 0.87333E-03 Markov E=    -408.4451475     t=   583361.3
Qu     142047 E=     -404.2051255892 steps=  440 RMS= 0.95147E-03 Markov E=    -408.4451907     t=   583362.6
Qu     142048 E=     -399.0775903694 steps=  681 RMS= 0.90320E-03 Markov E=    -408.4451907     t=   583364.9
Qu     142049 E=     -410.3899204038 steps=  426 RMS= 0.86810E-03 Markov E=    -408.4451907     t=   583366.1
Qu     142050 E=     -373.0610839174 steps=  782 RMS= 0.84641E-03 Markov E=    -410.3899204     t=   583368.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     142051 E=     -386.6894235019 steps=  801 RMS= 0.93461E-03 Markov E=    -410.3899204     t=   583371.7
Qu     142052 E=     2085.1258340828 steps=  678 RMS= 0.98510E-03 Markov E=    -410.3899204     t=   583374.1
Qu     142053 E=     -397.3638942467 steps=  471 RMS= 0.71109E-03 Markov E=    -410.3899204     t=   583375.5
Qu     142054 E=     -404.1877416666 steps=  566 RMS= 0.95929E-03 Markov E=    -410.3899204     t=   583377.3
Qu     142055 E=     -389.4671595823 steps=  717 RMS= 0.89614E-03 Markov E=    -410.3899204     t=   583379.8
Qu     142056 E=     -403.2690943813 steps=  613 RMS= 0.97161E-03 Markov E=    -410.3899204     t=   583381.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142057  did not converge
Qu     142057 E=   390546.2224762848 steps= 9711 RMS= 0.64573E-02 Markov E=    -410.3899204     t=   583425.5
Qu     142058 E=     -410.3899382193 steps=  332 RMS= 0.86989E-03 Markov E=    -410.3899204     t=   583426.4
Qu     142059 E=     -405.9848290752 steps=  420 RMS= 0.96473E-03 Markov E=    -410.3899382     t=   583427.6
Qu     142060 E=     -410.3899275314 steps=  416 RMS= 0.94466E-03 Markov E=    -410.3899382     t=   583428.8
Qu     142061 E=     -382.0571493688 steps=  562 RMS= 0.89682E-03 Markov E=    -410.3899275     t=   583430.6
Qu     142062 E=     -410.3899307516 steps=  412 RMS= 0.83562E-03 Markov E=    -410.3899275     t=   583431.7
Qu     142063 E=     -370.5229444778 steps=  615 RMS= 0.89291E-03 Markov E=    -410.3899308     t=   583433.7
Qu     142064 E=     -410.3899347051 steps=  494 RMS= 0.54430E-03 Markov E=    -410.3899308     t=   583435.2
Qu     142065 E=     -410.3899223805 steps=  345 RMS= 0.88166E-03 Markov E=    -410.3899347     t=   583436.2
Qu     142066 E=     -382.6622581605 steps=  475 RMS= 0.94468E-03 Markov E=    -410.3899224     t=   583437.6
Qu     142067 E=     -405.9848437219 steps=  508 RMS= 0.93394E-03 Markov E=    -410.3899224     t=   583439.2
Qu     142068 E=     -386.6895217794 steps=  637 RMS= 0.89997E-03 Markov E=    -410.3899224     t=   583441.3
Qu     142069 E=     -408.8826883097 steps=  382 RMS= 0.93236E-03 Markov E=    -410.3899224     t=   583442.3
Qu     142070 E=     -403.8816069116 steps=  422 RMS= 0.98572E-03 Markov E=    -408.8826883     t=   583443.5
Qu     142071 E=     -403.8816260587 steps=  407 RMS= 0.93176E-03 Markov E=    -408.8826883     t=   583444.7
Qu     142072 E=     -377.2233932257 steps= 1147 RMS= 0.99153E-03 Markov E=    -408.8826883     t=   583449.1
Qu     142073 E=     -408.2329033949 steps=  406 RMS= 0.98020E-03 Markov E=    -408.8826883     t=   583450.3
Qu     142074 E=     -400.2873933903 steps=  561 RMS= 0.90219E-03 Markov E=    -408.8826883     t=   583452.1
Qu     142075 E=     -393.7677427004 steps=  549 RMS= 0.99230E-03 Markov E=    -408.8826883     t=   583453.8
Qu     142076 E=     -400.2873840140 steps=  490 RMS= 0.75812E-03 Markov E=    -408.8826883     t=   583455.3
Qu     142077 E=     -408.8826926448 steps=  396 RMS= 0.90833E-03 Markov E=    -408.8826883     t=   583456.4
Qu     142078 E=     -400.2929146429 steps=  929 RMS= 0.76971E-03 Markov E=    -408.8826926     t=   583459.8
Qu     142079 E=     -385.4782708081 steps=  883 RMS= 0.84566E-03 Markov E=    -408.8826926     t=   583463.0
Qu     142080 E=     -400.2873630106 steps=  527 RMS= 0.95524E-03 Markov E=    -408.8826926     t=   583464.6
Qu     142081 E=     -388.9543077874 steps=  699 RMS= 0.73659E-03 Markov E=    -408.8826926     t=   583467.0
Qu     142082 E=     -391.8080262593 steps=  700 RMS= 0.96258E-03 Markov E=    -408.8826926     t=   583469.5
Qu     142083 E=     -408.8826716154 steps=  611 RMS= 0.86225E-03 Markov E=    -408.8826926     t=   583471.5
Qu     142084 E=     -388.8310043718 steps=  826 RMS= 0.72631E-03 Markov E=    -408.8826716     t=   583474.5
Qu     142085 E=     -394.6840318724 steps=  796 RMS= 0.87829E-03 Markov E=    -408.8826716     t=   583477.3
Qu     142086 E=     -408.8826971554 steps=  350 RMS= 0.93558E-03 Markov E=    -408.8826716     t=   583478.2
Qu     142087 E=     -400.2874078834 steps=  450 RMS= 0.87252E-03 Markov E=    -408.8826972     t=   583479.6
Qu     142088 E=     -403.8816321175 steps=  447 RMS= 0.82741E-03 Markov E=    -408.8826972     t=   583480.8
Qu     142089 E=     -391.8250283085 steps=  617 RMS= 0.93252E-03 Markov E=    -408.8826972     t=   583482.9
Qu     142090 E=     -403.8816019509 steps=  414 RMS= 0.88961E-03 Markov E=    -408.8826972     t=   583484.0
Qu     142091 E=     -403.8863149851 steps=  743 RMS= 0.75115E-03 Markov E=    -408.8826972     t=   583486.6
Qu     142092 E=     -408.8826706486 steps=  372 RMS= 0.95007E-03 Markov E=    -408.8826972     t=   583487.6
Qu     142093 E=     -384.7125726867 steps=  661 RMS= 0.97857E-03 Markov E=    -408.8826706     t=   583489.7
Qu     142094 E=     -399.8019527076 steps=  753 RMS= 0.70088E-03 Markov E=    -408.8826706     t=   583492.4
Qu     142095 E=     -408.8826666193 steps=  414 RMS= 0.84123E-03 Markov E=    -408.8826706     t=   583493.6
Qu     142096 E=     -394.6460328101 steps=  951 RMS= 0.91952E-03 Markov E=    -408.8826666     t=   583497.1
Qu     142097 E=     -381.4477597047 steps=  819 RMS= 0.98641E-03 Markov E=    -408.8826666     t=   583500.0
Qu     142098 E=     -400.2873814853 steps=  597 RMS= 0.67221E-03 Markov E=    -408.8826666     t=   583502.0
Qu     142099 E=     -408.1126994570 steps=  447 RMS= 0.90900E-03 Markov E=    -408.8826666     t=   583503.3
Qu     142100 E=     -403.9074642322 steps=  682 RMS= 0.93456E-03 Markov E=    -408.1126995     t=   583505.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     142101 E=     -400.2873306626 steps=  759 RMS= 0.97446E-03 Markov E=    -408.1126995     t=   583508.3
Qu     142102 E=     -408.1126816927 steps=  342 RMS= 0.89219E-03 Markov E=    -408.1126995     t=   583509.2
Qu     142103 E=     -399.9968467271 steps=  570 RMS= 0.62231E-03 Markov E=    -408.1126817     t=   583511.1
Qu     142104 E=     -403.9074740274 steps=  441 RMS= 0.96858E-03 Markov E=    -408.1126817     t=   583512.3
Qu     142105 E=     -403.2906317647 steps=  680 RMS= 0.76260E-03 Markov E=    -408.1126817     t=   583514.7
Qu     142106 E=     -397.4409570515 steps=  641 RMS= 0.92409E-03 Markov E=    -408.1126817     t=   583516.8
Qu     142107 E=     -408.1126906992 steps=  343 RMS= 0.98881E-03 Markov E=    -408.1126817     t=   583517.7
Qu     142108 E=     2976.5814002324 steps=  742 RMS= 0.98350E-03 Markov E=    -408.1126907     t=   583520.3
Qu     142109 E=     -403.9075377765 steps=  523 RMS= 0.98013E-03 Markov E=    -408.1126907     t=   583522.0
Qu     142110 E=     -399.6649956985 steps=  498 RMS= 0.99293E-03 Markov E=    -408.1126907     t=   583523.5
Qu     142111 E=     -403.9075150006 steps=  490 RMS= 0.91946E-03 Markov E=    -408.1126907     t=   583525.0
Qu     142112 E=     -408.1126809902 steps=  332 RMS= 0.86006E-03 Markov E=    -408.1126907     t=   583525.9
Qu     142113 E=     -408.1126568521 steps=  312 RMS= 0.97617E-03 Markov E=    -408.1126810     t=   583526.7
Qu     142114 E=     -399.9968216286 steps=  579 RMS= 0.93325E-03 Markov E=    -408.1126569     t=   583528.6
Qu     142115 E=     -401.1657071315 steps=  516 RMS= 0.83193E-03 Markov E=    -408.1126569     t=   583530.3
Qu     142116 E=     -399.8019357818 steps=  401 RMS= 0.97081E-03 Markov E=    -408.1126569     t=   583531.4
Qu     142117 E=     -400.2873624594 steps=  667 RMS= 0.72995E-03 Markov E=    -408.1126569     t=   583533.7
Qu     142118 E=     -403.8816100842 steps=  711 RMS= 0.72228E-03 Markov E=    -408.1126569     t=   583536.2
Qu     142119 E=     -395.6327764443 steps=  453 RMS= 0.99460E-03 Markov E=    -408.1126569     t=   583537.5
Qu     142120 E=     -408.1126934202 steps=  377 RMS= 0.97975E-03 Markov E=    -408.1126569     t=   583538.6
Qu     142121 E=     -403.9075231659 steps=  452 RMS= 0.98378E-03 Markov E=    -408.1126934     t=   583539.9
Qu     142122 E=     -408.1126866243 steps=  327 RMS= 0.95980E-03 Markov E=    -408.1126934     t=   583540.7
Qu     142123 E=     -408.1129461453 steps=  535 RMS= 0.95780E-03 Markov E=    -408.1126866     t=   583542.4
Qu     142124 E=     2977.2294285689 steps=  774 RMS= 0.84646E-03 Markov E=    -408.1129461     t=   583545.1
Qu     142125 E=     -396.1635395393 steps=  720 RMS= 0.86573E-03 Markov E=    -408.1129461     t=   583547.7
Qu     142126 E=     -399.8019316005 steps=  408 RMS= 0.80188E-03 Markov E=    -408.1129461     t=   583548.8
Qu     142127 E=     -400.2874927581 steps=  736 RMS= 0.74690E-03 Markov E=    -408.1129461     t=   583551.4
Qu     142128 E=     -403.9075222101 steps=  455 RMS= 0.98255E-03 Markov E=    -408.1129461     t=   583552.7
Qu     142129 E=     -398.6202820297 steps=  443 RMS= 0.89691E-03 Markov E=    -408.1129461     t=   583554.0
Qu     142130 E=     -399.1917112064 steps=  561 RMS= 0.78917E-03 Markov E=    -408.1129461     t=   583555.9
Qu     142131 E=     -399.6649823907 steps=  492 RMS= 0.96505E-03 Markov E=    -408.1129461     t=   583557.4
Qu     142132 E=     -408.1126665854 steps=  331 RMS= 0.90279E-03 Markov E=    -408.1129461     t=   583558.2
Qu     142133 E=     -388.2806022620 steps=  690 RMS= 0.95810E-03 Markov E=    -408.1126666     t=   583560.5
Qu     142134 E=     -405.7506298598 steps=  566 RMS= 0.95480E-03 Markov E=    -408.1126666     t=   583562.3
Qu     142135 E=     -405.7506222860 steps=  528 RMS= 0.95634E-03 Markov E=    -408.1126666     t=   583564.0
Qu     142136 E=     -408.1126941391 steps=  400 RMS= 0.96238E-03 Markov E=    -408.1126666     t=   583565.1
Qu     142137 E=     -403.9075342686 steps=  464 RMS= 0.99868E-03 Markov E=    -408.1126941     t=   583566.5
Qu     142138 E=     -408.1126629413 steps=  417 RMS= 0.99200E-03 Markov E=    -408.1126941     t=   583567.7
Qu     142139 E=     -403.9075200200 steps=  464 RMS= 0.94771E-03 Markov E=    -408.1126629     t=   583569.1
Qu     142140 E=     -403.9075363426 steps=  382 RMS= 0.98010E-03 Markov E=    -408.1126629     t=   583570.1
Qu     142141 E=     -403.9075361743 steps=  501 RMS= 0.90906E-03 Markov E=    -408.1126629     t=   583571.7
Qu     142142 E=     -408.1126515918 steps=  386 RMS= 0.88745E-03 Markov E=    -408.1126629     t=   583572.8
Qu     142143 E=     -403.8886844886 steps=  508 RMS= 0.99161E-03 Markov E=    -408.1126516     t=   583574.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142144  did not converge
Qu     142144 E=   557872.2205125407 steps= 5662 RMS= 0.10084E-01 Markov E=    -408.1126516     t=   583600.5
Qu     142145 E=     -388.4679791380 steps=  820 RMS= 0.91693E-03 Markov E=    -408.1126516     t=   583603.4
Qu     142146 E=     -408.1126971724 steps=  483 RMS= 0.72108E-03 Markov E=    -408.1126516     t=   583604.8
Qu     142147 E=     -408.8826914814 steps=  384 RMS= 0.94544E-03 Markov E=    -408.1126972     t=   583605.9
Qu     142148 E=     -400.2874299667 steps=  700 RMS= 0.96196E-03 Markov E=    -408.8826915     t=   583608.3
Qu     142149 E=     -403.8820694139 steps=  503 RMS= 0.91190E-03 Markov E=    -408.8826915     t=   583609.9
Qu     142150 E=     -410.8176010296 steps=  397 RMS= 0.99943E-03 Markov E=    -408.8826915     t=   583611.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     142151 E=     -410.8176189905 steps=  435 RMS= 0.51616E-03 Markov E=    -410.8176010     t=   583612.3
Qu     142152 E=     -410.8175982515 steps=  372 RMS= 0.87842E-03 Markov E=    -410.8176190     t=   583613.3
Qu     142153 E=     -410.8176088081 steps=  378 RMS= 0.75720E-03 Markov E=    -410.8175983     t=   583614.3
Qu     142154 E=     -400.9780371664 steps=  715 RMS= 0.95373E-03 Markov E=    -410.8176088     t=   583616.9
Qu     142155 E=     -410.8176142749 steps=  421 RMS= 0.82690E-03 Markov E=    -410.8176088     t=   583618.1
Qu     142156 E=     -405.6207305245 steps=  838 RMS= 0.90879E-03 Markov E=    -410.8176143     t=   583621.1
Qu     142157 E=     -410.8176075124 steps=  315 RMS= 0.84672E-03 Markov E=    -410.8176143     t=   583621.9
Qu     142158 E=     -381.1682150705 steps=  648 RMS= 0.94993E-03 Markov E=    -410.8176075     t=   583624.1
Qu     142159 E=     -410.8176341533 steps= 1040 RMS= 0.99817E-03 Markov E=    -410.8176075     t=   583628.0
Qu     142160 E=     -410.8175971173 steps=  496 RMS= 0.99665E-03 Markov E=    -410.8176342     t=   583629.6
Qu     142161 E=     -410.8176777960 steps=  447 RMS= 0.71996E-03 Markov E=    -410.8175971     t=   583630.9
Qu     142162 E=     -410.8176127956 steps=  341 RMS= 0.79079E-03 Markov E=    -410.8176778     t=   583631.8
Qu     142163 E=     -405.5963463928 steps=  457 RMS= 0.93228E-03 Markov E=    -410.8176128     t=   583633.1
Qu     142164 E=     -410.8176199141 steps=  365 RMS= 0.64564E-03 Markov E=    -410.8176128     t=   583634.1
Qu     142165 E=     -405.5963438772 steps=  411 RMS= 0.93481E-03 Markov E=    -410.8176199     t=   583635.3
Qu     142166 E=     -397.0777862954 steps=  434 RMS= 0.90269E-03 Markov E=    -410.8176199     t=   583636.6
Qu     142167 E=     -398.4520180162 steps=  447 RMS= 0.89472E-03 Markov E=    -410.8176199     t=   583637.9
Qu     142168 E=     -406.2490423476 steps=  395 RMS= 0.96550E-03 Markov E=    -410.8176199     t=   583639.0
Qu     142169 E=     -406.2155527960 steps=  523 RMS= 0.94615E-03 Markov E=    -410.8176199     t=   583640.6
Qu     142170 E=     -400.0409428938 steps=  498 RMS= 0.97067E-03 Markov E=    -410.8176199     t=   583642.2
Qu     142171 E=     -405.5963652310 steps=  661 RMS= 0.94113E-03 Markov E=    -410.8176199     t=   583644.4
Qu     142172 E=     -410.8176187208 steps=  357 RMS= 0.79322E-03 Markov E=    -410.8176199     t=   583645.4
Qu     142173 E=     -405.5963452538 steps=  490 RMS= 0.69809E-03 Markov E=    -410.8176187     t=   583646.9
Qu     142174 E=     -405.5963318857 steps=  471 RMS= 0.85212E-03 Markov E=    -410.8176187     t=   583648.3
Qu     142175 E=     -410.8176194443 steps=  481 RMS= 0.73857E-03 Markov E=    -410.8176187     t=   583649.7
Qu     142176 E=     -405.5963366346 steps=  381 RMS= 0.94330E-03 Markov E=    -410.8176194     t=   583650.8
Qu     142177 E=     -410.8175962858 steps=  398 RMS= 0.98474E-03 Markov E=    -410.8176194     t=   583651.9
Qu     142178 E=     -410.8176063337 steps=  307 RMS= 0.96568E-03 Markov E=    -410.8175963     t=   583652.6
Qu     142179 E=     -397.9773299918 steps=  490 RMS= 0.91754E-03 Markov E=    -410.8176063     t=   583654.1
Qu     142180 E=     -390.5385513436 steps=  715 RMS= 0.86123E-03 Markov E=    -410.8176063     t=   583656.6
Qu     142181 E=     -408.5583937726 steps=  397 RMS= 0.87487E-03 Markov E=    -410.8176063     t=   583657.7
Qu     142182 E=     -405.5963486685 steps=  449 RMS= 0.85689E-03 Markov E=    -410.8176063     t=   583659.0
Qu     142183 E=     -405.5986355411 steps=  723 RMS= 0.74699E-03 Markov E=    -410.8176063     t=   583661.5
Qu     142184 E=     -410.8176111394 steps=  304 RMS= 0.88059E-03 Markov E=    -410.8176063     t=   583662.3
Qu     142185 E=     -399.8939569865 steps=  426 RMS= 0.97424E-03 Markov E=    -410.8176111     t=   583663.5
Qu     142186 E=     -405.5963567444 steps=  476 RMS= 0.93381E-03 Markov E=    -410.8176111     t=   583664.9
Qu     142187 E=     -405.5963395709 steps=  415 RMS= 0.95337E-03 Markov E=    -410.8176111     t=   583666.1
Qu     142188 E=     -410.8175812327 steps=  392 RMS= 0.89401E-03 Markov E=    -410.8176111     t=   583667.2
Qu     142189 E=     -410.8176094322 steps=  475 RMS= 0.96814E-03 Markov E=    -410.8175812     t=   583668.6
Qu     142190 E=     2092.2570188025 steps=  764 RMS= 0.85300E-03 Markov E=    -410.8176094     t=   583671.3
Qu     142191 E=     -405.4926890042 steps=  663 RMS= 0.96176E-03 Markov E=    -410.8176094     t=   583673.6
Qu     142192 E=     -410.8176155451 steps=  374 RMS= 0.70170E-03 Markov E=    -410.8176094     t=   583674.6
Qu     142193 E=     -400.9721288452 steps=  721 RMS= 0.85317E-03 Markov E=    -410.8176155     t=   583677.1
Qu     142194 E=     -410.8176190226 steps=  434 RMS= 0.96798E-03 Markov E=    -410.8176155     t=   583678.4
Qu     142195 E=     -405.5963481001 steps=  402 RMS= 0.68152E-03 Markov E=    -410.8176190     t=   583679.5
Qu     142196 E=     -405.5963271489 steps=  621 RMS= 0.91921E-03 Markov E=    -410.8176190     t=   583681.6
Qu     142197 E=     -410.8175848925 steps=  362 RMS= 0.96683E-03 Markov E=    -410.8176190     t=   583682.6
Qu     142198 E=     -410.3899302830 steps=  379 RMS= 0.91747E-03 Markov E=    -410.8175849     t=   583683.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142199  did not converge
Qu     142199 E=   609773.0259963213 steps= 7457 RMS= 0.12010E-01 Markov E=    -410.3899303     t=   583718.5
Qu     142200 E=     -395.3440653665 steps=  819 RMS= 0.70470E-03 Markov E=    -410.3899303     t=   583721.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     142201 E=     -405.9848418646 steps=  591 RMS= 0.97290E-03 Markov E=    -410.3899303     t=   583723.4
Qu     142202 E=     -401.5888656117 steps=  876 RMS= 0.92522E-03 Markov E=    -410.3899303     t=   583726.6
Qu     142203 E=     -367.9556245424 steps= 1105 RMS= 0.93907E-03 Markov E=    -410.3899303     t=   583730.8
Qu     142204 E=     -410.3899272812 steps=  336 RMS= 0.86451E-03 Markov E=    -410.3899303     t=   583731.7
Qu     142205 E=     -405.9848270735 steps=  426 RMS= 0.99278E-03 Markov E=    -410.3899273     t=   583732.9
Qu     142206 E=     -405.9848277073 steps=  842 RMS= 0.82252E-03 Markov E=    -410.3899273     t=   583736.0
Qu     142207 E=     -405.9848438484 steps=  439 RMS= 0.97512E-03 Markov E=    -410.3899273     t=   583737.2
Qu     142208 E=     -410.3899144308 steps=  370 RMS= 0.85713E-03 Markov E=    -410.3899273     t=   583738.3
Qu     142209 E=     -410.3899214848 steps=  456 RMS= 0.89011E-03 Markov E=    -410.3899144     t=   583739.6
Qu     142210 E=     -405.9848377343 steps=  592 RMS= 0.90119E-03 Markov E=    -410.3899215     t=   583741.6
Qu     142211 E=     -395.0749999034 steps=  797 RMS= 0.87751E-03 Markov E=    -410.3899215     t=   583744.4
Qu     142212 E=     -393.3773092001 steps=  494 RMS= 0.96043E-03 Markov E=    -410.3899215     t=   583745.9
Qu     142213 E=     -410.3899034795 steps=  385 RMS= 0.98373E-03 Markov E=    -410.3899215     t=   583746.9
Qu     142214 E=     -397.1744117440 steps=  755 RMS= 0.94310E-03 Markov E=    -410.3899035     t=   583749.6
Qu     142215 E=     -410.3898554662 steps=  500 RMS= 0.96729E-03 Markov E=    -410.3899035     t=   583751.1
Qu     142216 E=     -410.3899051012 steps=  507 RMS= 0.95601E-03 Markov E=    -410.3898555     t=   583752.7
Qu     142217 E=     -406.7946263966 steps=  653 RMS= 0.88920E-03 Markov E=    -410.3899051     t=   583754.9
Qu     142218 E=     -390.5492946039 steps=  628 RMS= 0.91287E-03 Markov E=    -406.7946264     t=   583757.1
Qu     142219 E=     -406.7946423459 steps=  319 RMS= 0.98220E-03 Markov E=    -406.7946264     t=   583757.9
Qu     142220 E=     -410.3898622060 steps=  473 RMS= 0.98177E-03 Markov E=    -406.7946423     t=   583759.3
Qu     142221 E=     -410.3899452284 steps=  443 RMS= 0.57027E-03 Markov E=    -410.3898622     t=   583760.6
Qu     142222 E=     -406.7945443559 steps=  653 RMS= 0.95646E-03 Markov E=    -410.3899452     t=   583762.8
Qu     142223 E=     -402.1147651352 steps=  600 RMS= 0.94363E-03 Markov E=    -410.3899452     t=   583764.8
Qu     142224 E=     -405.9857884154 steps=  505 RMS= 0.87505E-03 Markov E=    -410.3899452     t=   583766.4
Qu     142225 E=     -410.3899220831 steps=  345 RMS= 0.74036E-03 Markov E=    -410.3899452     t=   583767.3
Qu     142226 E=     -395.4367037202 steps=  907 RMS= 0.64817E-03 Markov E=    -410.3899221     t=   583770.7
Qu     142227 E=     -385.8132523470 steps=  803 RMS= 0.88133E-03 Markov E=    -410.3899221     t=   583773.6
Qu     142228 E=     -410.3899077724 steps=  401 RMS= 0.88120E-03 Markov E=    -410.3899221     t=   583774.7
Qu     142229 E=     -410.3900908462 steps=  957 RMS= 0.85060E-03 Markov E=    -410.3899078     t=   583778.2
Qu     142230 E=     -407.1973027731 steps=  750 RMS= 0.88804E-03 Markov E=    -410.3900908     t=   583780.9
Qu     142231 E=     -389.5920364235 steps=  808 RMS= 0.94199E-03 Markov E=    -410.3900908     t=   583783.8
Qu     142232 E=     -410.3898693555 steps=  358 RMS= 0.98634E-03 Markov E=    -410.3900908     t=   583784.7
Qu     142233 E=     -402.1647825027 steps=  783 RMS= 0.94449E-03 Markov E=    -410.3898694     t=   583787.5
Qu     142234 E=     -410.3899267409 steps=  374 RMS= 0.82127E-03 Markov E=    -410.3898694     t=   583788.7
Qu     142235 E=     -410.3899150627 steps=  401 RMS= 0.87328E-03 Markov E=    -410.3899267     t=   583789.9
Qu     142236 E=     -410.3899256526 steps=  398 RMS= 0.92704E-03 Markov E=    -410.3899151     t=   583791.1
Qu     142237 E=     -410.3899348470 steps=  306 RMS= 0.68273E-03 Markov E=    -410.3899257     t=   583791.9
Qu     142238 E=     -405.9858599597 steps=  466 RMS= 0.89403E-03 Markov E=    -410.3899348     t=   583793.5
Qu     142239 E=     -405.9848603663 steps=  713 RMS= 0.88128E-03 Markov E=    -410.3899348     t=   583796.4
Qu     142240 E=     -405.9997476720 steps=  697 RMS= 0.73846E-03 Markov E=    -410.3899348     t=   583799.1
Qu     142241 E=     -410.3899333508 steps=  387 RMS= 0.79691E-03 Markov E=    -410.3899348     t=   583800.3
Qu     142242 E=     -405.9848286056 steps=  751 RMS= 0.62554E-03 Markov E=    -410.3899334     t=   583803.4
Qu     142243 E=     -397.3639287477 steps=  466 RMS= 0.59268E-03 Markov E=    -410.3899334     t=   583804.9
Qu     142244 E=     -410.3898926397 steps=  448 RMS= 0.85192E-03 Markov E=    -410.3899334     t=   583806.3
Qu     142245 E=     -396.8124783739 steps=  594 RMS= 0.83977E-03 Markov E=    -410.3898926     t=   583808.6
Qu     142246 E=     -397.3639107856 steps=  640 RMS= 0.88500E-03 Markov E=    -410.3898926     t=   583811.0
Qu     142247 E=     -395.0462913263 steps=  856 RMS= 0.76850E-03 Markov E=    -410.3898926     t=   583814.6
Qu     142248 E=     -395.6743873876 steps=  833 RMS= 0.52069E-03 Markov E=    -410.3898926     t=   583818.1
Qu     142249 E=     -410.3898893743 steps=  380 RMS= 0.98778E-03 Markov E=    -410.3898926     t=   583819.2
Qu     142250 E=     -383.8014800954 steps=  859 RMS= 0.73652E-03 Markov E=    -410.3898894     t=   583822.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     142251 E=     -389.5691607009 steps=  831 RMS= 0.95727E-03 Markov E=    -410.3898894     t=   583826.3
Qu     142252 E=     -405.9848107402 steps=  616 RMS= 0.75009E-03 Markov E=    -410.3898894     t=   583828.7
Qu     142253 E=     -398.7858577494 steps=  603 RMS= 0.99632E-03 Markov E=    -410.3898894     t=   583831.0
Qu     142254 E=     2097.2359870709 steps=  773 RMS= 0.90885E-03 Markov E=    -410.3898894     t=   583834.2
Qu     142255 E=     -405.9848256675 steps=  487 RMS= 0.95904E-03 Markov E=    -410.3898894     t=   583835.9
Qu     142256 E=     -405.9858641353 steps=  499 RMS= 0.99453E-03 Markov E=    -405.9848257     t=   583837.6
Qu     142257 E=     -405.9848171335 steps=  647 RMS= 0.65952E-03 Markov E=    -405.9858641     t=   583840.2
Qu     142258 E=     -405.9848333170 steps=  455 RMS= 0.88755E-03 Markov E=    -405.9848171     t=   583841.7
Qu     142259 E=     -405.9848145876 steps=  432 RMS= 0.95274E-03 Markov E=    -405.9848333     t=   583843.1
Qu     142260 E=     -396.2840204844 steps=  735 RMS= 0.79483E-03 Markov E=    -405.9848146     t=   583846.1
Qu     142261 E=     -405.9977256908 steps=  670 RMS= 0.75685E-03 Markov E=    -405.9848146     t=   583848.7
Qu     142262 E=     -399.5665510741 steps=  445 RMS= 0.81711E-03 Markov E=    -405.9977257     t=   583850.2
Qu     142263 E=     -405.9848056093 steps=  652 RMS= 0.99790E-03 Markov E=    -405.9977257     t=   583852.8
Qu     142264 E=     -410.3899382497 steps=  511 RMS= 0.99988E-03 Markov E=    -405.9848056     t=   583854.5
Qu     142265 E=     -410.3899378595 steps=  345 RMS= 0.87874E-03 Markov E=    -410.3899382     t=   583855.5
Qu     142266 E=     -405.9848148284 steps=  397 RMS= 0.86537E-03 Markov E=    -410.3899379     t=   583856.7
Qu     142267 E=     -410.3898427307 steps=  330 RMS= 0.98815E-03 Markov E=    -410.3899379     t=   583857.6
Qu     142268 E=     -405.9881330103 steps=  575 RMS= 0.95243E-03 Markov E=    -410.3898427     t=   583859.7
Qu     142269 E=     -410.3899208071 steps=  401 RMS= 0.91502E-03 Markov E=    -410.3898427     t=   583861.0
Qu     142270 E=     -410.3899100966 steps=  314 RMS= 0.99340E-03 Markov E=    -410.3899208     t=   583861.8
Qu     142271 E=     -405.9848291524 steps=  417 RMS= 0.89544E-03 Markov E=    -410.3899101     t=   583863.1
Qu     142272 E=     -405.9848483218 steps=  458 RMS= 0.98406E-03 Markov E=    -410.3899101     t=   583864.6
Qu     142273 E=     -405.9847579931 steps=  772 RMS= 0.74570E-03 Markov E=    -410.3899101     t=   583867.8
Qu     142274 E=     -405.9848341184 steps=  501 RMS= 0.97224E-03 Markov E=    -410.3899101     t=   583869.5
Qu     142275 E=     -410.3899296867 steps=  395 RMS= 0.80655E-03 Markov E=    -410.3899101     t=   583870.7
Qu     142276 E=     -410.3727226328 steps=  805 RMS= 0.85667E-03 Markov E=    -410.3899297     t=   583874.0
Qu     142277 E=     -405.9848392648 steps=  657 RMS= 0.90750E-03 Markov E=    -410.3727226     t=   583876.5
Qu     142278 E=     -395.0211789562 steps=  740 RMS= 0.94150E-03 Markov E=    -410.3727226     t=   583879.6
Qu     142279 E=     -410.3899116919 steps=  341 RMS= 0.92719E-03 Markov E=    -410.3727226     t=   583880.6
Qu     142280 E=     -405.9848464890 steps=  453 RMS= 0.73075E-03 Markov E=    -410.3899117     t=   583882.1
Qu     142281 E=     -410.3899198567 steps=  377 RMS= 0.89300E-03 Markov E=    -410.3899117     t=   583883.2
WARNING - Quench  142282  did not converge
Qu     142282 E=  1029142.3310179260 steps=10000 RMS=  1.0068     Markov E=    -410.3899199     t=   583938.4
Qu     142283 E=     -399.0683966212 steps=  387 RMS= 0.96156E-03 Markov E=    -410.3899199     t=   583939.6
Qu     142284 E=     -410.3899318485 steps=  368 RMS= 0.85881E-03 Markov E=    -410.3899199     t=   583940.6
Qu     142285 E=     -405.1993168586 steps=  828 RMS= 0.74495E-03 Markov E=    -410.3899318     t=   583944.1
Qu     142286 E=     -405.9196101379 steps=  877 RMS= 0.87801E-03 Markov E=    -410.3899318     t=   583947.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142287  did not converge
Qu     142287 E=   401910.3851039492 steps= 6572 RMS= 0.87029E-01 Markov E=    -410.3899318     t=   583984.6
Qu     142288 E=     -405.9858595869 steps=  488 RMS= 0.82440E-03 Markov E=    -410.3899318     t=   583986.3
Qu     142289 E=     -393.5839314229 steps=  732 RMS= 0.90576E-03 Markov E=    -410.3899318     t=   583989.3
Qu     142290 E=     -410.3899265873 steps=  349 RMS= 0.85937E-03 Markov E=    -410.3899318     t=   583990.3
Qu     142291 E=     -409.7870540934 steps=  432 RMS= 0.97647E-03 Markov E=    -410.3899266     t=   583991.7
Qu     142292 E=     -409.7870739495 steps=  333 RMS= 0.92075E-03 Markov E=    -409.7870541     t=   583992.6
Qu     142293 E=     -409.7870793445 steps=  366 RMS= 0.94868E-03 Markov E=    -409.7870739     t=   583993.7
Qu     142294 E=     -390.2537252233 steps= 1014 RMS= 0.78777E-03 Markov E=    -409.7870793     t=   583998.2
Qu     142295 E=     -409.7870738457 steps=  330 RMS= 0.98040E-03 Markov E=    -409.7870793     t=   583999.1
Qu     142296 E=     -405.9848092951 steps=  557 RMS= 0.74490E-03 Markov E=    -409.7870738     t=   584001.2
Qu     142297 E=     -405.8635533036 steps=  594 RMS= 0.77493E-03 Markov E=    -409.7870738     t=   584003.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142298  did not converge
Qu     142298 E=   557865.6449636245 steps= 5903 RMS= 0.55442E-02 Markov E=    -409.7870738     t=   584036.4
Qu     142299 E=     -405.8635943212 steps=  615 RMS= 0.95380E-03 Markov E=    -409.7870738     t=   584038.8
Qu     142300 E=     -403.6253385008 steps=  537 RMS= 0.69156E-03 Markov E=    -409.7870738     t=   584040.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142301  did not converge
Qu     142301 E=   563060.9030404569 steps= 4314 RMS= 0.96388E-02 Markov E=    -409.7870738     t=   584064.2
Qu     142302 E=     -405.8634865647 steps=  703 RMS= 0.80393E-03 Markov E=    -409.7870738     t=   584067.0
Qu     142303 E=     -392.3700364030 steps=  639 RMS= 0.82999E-03 Markov E=    -405.8634866     t=   584069.4
Qu     142304 E=     -403.4313423906 steps=  494 RMS= 0.86858E-03 Markov E=    -405.8634866     t=   584071.1
Qu     142305 E=     -403.4314638327 steps=  362 RMS= 0.88323E-03 Markov E=    -403.4313424     t=   584072.2
Qu     142306 E=     -397.2877464519 steps=  608 RMS= 0.83629E-03 Markov E=    -403.4314638     t=   584074.5
Qu     142307 E=     -402.4368193138 steps=  523 RMS= 0.93787E-03 Markov E=    -403.4314638     t=   584076.3
Qu     142308 E=     -402.4367583961 steps=  498 RMS= 0.98029E-03 Markov E=    -402.4368193     t=   584078.0
Qu     142309 E=     -401.8443502693 steps=  761 RMS= 0.88792E-03 Markov E=    -402.4367584     t=   584081.2
Qu     142310 E=     -392.8875586746 steps=  728 RMS= 0.60833E-03 Markov E=    -402.4367584     t=   584084.2
Qu     142311 E=     -406.7361573504 steps=  447 RMS= 0.86511E-03 Markov E=    -402.4367584     t=   584085.6
Qu     142312 E=     -399.7121904335 steps=  470 RMS= 0.90221E-03 Markov E=    -406.7361574     t=   584087.2
Qu     142313 E=     -405.8635193988 steps=  660 RMS= 0.69657E-03 Markov E=    -406.7361574     t=   584089.8
Qu     142314 E=     -405.8636099547 steps=  643 RMS= 0.77069E-03 Markov E=    -405.8635194     t=   584092.3
Qu     142315 E=     -406.0281260861 steps=  796 RMS= 0.94475E-03 Markov E=    -405.8636100     t=   584095.6
Qu     142316 E=     -405.9848461230 steps=  546 RMS= 0.79981E-03 Markov E=    -406.0281261     t=   584097.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142317  did not converge
Qu     142317 E=   414879.7155567758 steps= 9673 RMS= 0.29698E-02 Markov E=    -405.9848461     t=   584151.6
Qu     142318 E=     -401.1710947317 steps=  618 RMS= 0.84115E-03 Markov E=    -405.9848461     t=   584154.0
Qu     142319 E=     -405.9882470918 steps=  685 RMS= 0.52090E-03 Markov E=    -405.9848461     t=   584156.7
Qu     142320 E=     -405.9848251438 steps=  429 RMS= 0.96929E-03 Markov E=    -405.9882471     t=   584158.0
Qu     142321 E=     -402.1147960569 steps=  487 RMS= 0.97899E-03 Markov E=    -405.9848251     t=   584159.7
Qu     142322 E=     -405.9847926119 steps=  412 RMS= 0.95035E-03 Markov E=    -405.9848251     t=   584161.0
Qu     142323 E=     -401.1657752723 steps=  832 RMS= 0.99417E-03 Markov E=    -405.9847926     t=   584164.3
Qu     142324 E=     -405.9848136284 steps=  563 RMS= 0.98482E-03 Markov E=    -405.9847926     t=   584166.3
Qu     142325 E=     -405.8009856913 steps=  822 RMS= 0.84664E-03 Markov E=    -405.9848136     t=   584169.7
Qu     142326 E=     -405.9883075239 steps=  645 RMS= 0.88302E-03 Markov E=    -405.8009857     t=   584172.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142327  did not converge
Qu     142327 E=   557871.9185317408 steps= 5167 RMS= 0.73715E-02 Markov E=    -405.9883075     t=   584200.9
Qu     142328 E=     -410.3899053342 steps=  408 RMS= 0.94557E-03 Markov E=    -405.9883075     t=   584202.2
Qu     142329 E=     -397.7890718059 steps=  491 RMS= 0.98385E-03 Markov E=    -410.3899053     t=   584203.8
Qu     142330 E=     -397.9773338961 steps=  613 RMS= 0.94747E-03 Markov E=    -410.3899053     t=   584206.2
Qu     142331 E=     -406.7946638447 steps=  602 RMS= 0.88934E-03 Markov E=    -410.3899053     t=   584208.4
Qu     142332 E=     -409.1723852273 steps=  408 RMS= 0.76795E-03 Markov E=    -410.3899053     t=   584209.7
Qu     142333 E=     -388.9827139481 steps=  503 RMS= 0.72484E-03 Markov E=    -409.1723852     t=   584211.4
Qu     142334 E=     -387.0486460049 steps=  734 RMS= 0.95356E-03 Markov E=    -409.1723852     t=   584214.4
Qu     142335 E=     -409.7870653614 steps=  434 RMS= 0.99282E-03 Markov E=    -409.1723852     t=   584215.7
Qu     142336 E=     -405.8635944674 steps=  460 RMS= 0.88443E-03 Markov E=    -409.7870654     t=   584217.2
Qu     142337 E=     -405.7134678208 steps=  513 RMS= 0.99029E-03 Markov E=    -409.7870654     t=   584219.0
Qu     142338 E=     -410.3899265547 steps=  459 RMS= 0.95197E-03 Markov E=    -409.7870654     t=   584220.6
Qu     142339 E=     -405.9848484816 steps=  483 RMS= 0.91686E-03 Markov E=    -410.3899266     t=   584222.2
Qu     142340 E=     -402.1543232446 steps=  796 RMS= 0.93981E-03 Markov E=    -410.3899266     t=   584225.5
Qu     142341 E=     -405.9901482796 steps=  734 RMS= 0.86812E-03 Markov E=    -410.3899266     t=   584228.4
Qu     142342 E=     -392.0364077292 steps=  474 RMS= 0.85556E-03 Markov E=    -410.3899266     t=   584230.0
Qu     142343 E=     -402.4579665720 steps=  667 RMS= 0.76861E-03 Markov E=    -410.3899266     t=   584232.5
Qu     142344 E=     -390.2596036972 steps=  637 RMS= 0.95049E-03 Markov E=    -410.3899266     t=   584235.0
Qu     142345 E=     2088.5891255071 steps=  527 RMS= 0.81974E-03 Markov E=    -410.3899266     t=   584236.8
Qu     142346 E=     -410.3899092504 steps=  293 RMS= 0.98365E-03 Markov E=    -410.3899266     t=   584237.6
Qu     142347 E=     -405.9848472841 steps=  615 RMS= 0.86205E-03 Markov E=    -410.3899093     t=   584240.0
Qu     142348 E=     -405.9857855693 steps=  656 RMS= 0.71144E-03 Markov E=    -410.3899093     t=   584242.5
Qu     142349 E=     -405.9848286849 steps=  412 RMS= 0.84668E-03 Markov E=    -410.3899093     t=   584243.8
Qu     142350 E=     -410.3899130079 steps=  483 RMS= 0.99885E-03 Markov E=    -410.3899093     t=   584245.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     142351 E=     -400.4857625758 steps=  809 RMS= 0.74319E-03 Markov E=    -410.3899130     t=   584248.7
Qu     142352 E=     -410.3898994039 steps=  369 RMS= 0.98478E-03 Markov E=    -410.3899130     t=   584249.8
Qu     142353 E=     -405.9848411328 steps=  476 RMS= 0.84109E-03 Markov E=    -410.3898994     t=   584251.4
Qu     142354 E=     -410.3899341471 steps=  342 RMS= 0.79028E-03 Markov E=    -410.3898994     t=   584252.4
Qu     142355 E=     -410.3899064371 steps=  302 RMS= 0.65260E-03 Markov E=    -410.3899341     t=   584253.2
Qu     142356 E=     -405.9848476926 steps=  718 RMS= 0.98577E-03 Markov E=    -410.3899064     t=   584256.1
Qu     142357 E=     -410.3899341350 steps=  477 RMS= 0.92896E-03 Markov E=    -410.3899064     t=   584257.7
Qu     142358 E=     -410.2680806556 steps=  915 RMS= 0.98314E-03 Markov E=    -410.3899341     t=   584261.7
Qu     142359 E=     -405.4927846395 steps=  428 RMS= 0.88722E-03 Markov E=    -410.2680807     t=   584263.1
Qu     142360 E=     -405.4927855817 steps=  494 RMS= 0.92887E-03 Markov E=    -410.2680807     t=   584264.7
Qu     142361 E=     -410.2680499244 steps=  345 RMS= 0.96262E-03 Markov E=    -410.2680807     t=   584265.7
Qu     142362 E=     -401.8313602437 steps=  566 RMS= 0.98648E-03 Markov E=    -410.2680499     t=   584267.8
Qu     142363 E=     -405.5963565213 steps=  525 RMS= 0.82797E-03 Markov E=    -410.2680499     t=   584269.7
Qu     142364 E=     -410.2680737346 steps=  449 RMS= 0.74562E-03 Markov E=    -410.2680499     t=   584271.1
Qu     142365 E=     -405.4927946997 steps=  627 RMS= 0.97939E-03 Markov E=    -410.2680737     t=   584273.5
Qu     142366 E=   147603.9044049027 steps= 3568 RMS= 0.78115E-03 Markov E=    -410.2680737     t=   584292.4
Qu     142367 E=     -386.9002618160 steps=  721 RMS= 0.91780E-03 Markov E=    -410.2680737     t=   584295.3
Qu     142368 E=     -410.2681080966 steps=  326 RMS= 0.83914E-03 Markov E=    -410.2680737     t=   584296.2
Qu     142369 E=     -405.4928151497 steps=  490 RMS= 0.94045E-03 Markov E=    -410.2681081     t=   584297.9
Qu     142370 E=     -404.2243981285 steps=  680 RMS= 0.91495E-03 Markov E=    -410.2681081     t=   584300.6
Qu     142371 E=     -397.5231113045 steps=  490 RMS= 0.77093E-03 Markov E=    -410.2681081     t=   584302.3
Qu     142372 E=     -395.1709162916 steps=  691 RMS= 0.79737E-03 Markov E=    -410.2681081     t=   584305.0
Qu     142373 E=     -405.5951576032 steps=  910 RMS= 0.93337E-03 Markov E=    -410.2681081     t=   584308.9
Qu     142374 E=     -410.2681213185 steps=  531 RMS= 0.89142E-03 Markov E=    -410.2681081     t=   584310.8
Qu     142375 E=     -405.5016993772 steps=  585 RMS= 0.93804E-03 Markov E=    -410.2681213     t=   584312.9
Qu     142376 E=     -405.5963108468 steps=  659 RMS= 0.97638E-03 Markov E=    -410.2681213     t=   584315.5
Qu     142377 E=     -387.0269865901 steps=  693 RMS= 0.94543E-03 Markov E=    -410.2681213     t=   584318.2
Qu     142378 E=     -383.3047182607 steps=  520 RMS= 0.84734E-03 Markov E=    -410.2681213     t=   584320.1
Qu     142379 E=     -410.2681034752 steps=  335 RMS= 0.95927E-03 Markov E=    -410.2681213     t=   584321.0
Qu     142380 E=     -388.0295807418 steps= 1230 RMS= 0.83775E-03 Markov E=    -410.2681035     t=   584326.7
Qu     142381 E=     -384.8868454432 steps=  642 RMS= 0.91124E-03 Markov E=    -410.2681035     t=   584329.2
Qu     142382 E=     -385.0232960558 steps= 1143 RMS= 0.87076E-03 Markov E=    -410.2681035     t=   584334.6
Qu     142383 E=     -410.2681163603 steps=  379 RMS= 0.98873E-03 Markov E=    -410.2681035     t=   584335.7
Qu     142384 E=     -410.2680866614 steps=  333 RMS= 0.84626E-03 Markov E=    -410.2681164     t=   584336.6
Qu     142385 E=     -410.2681264739 steps=  580 RMS= 0.80227E-03 Markov E=    -410.2680867     t=   584338.8
Qu     142386 E=     -410.2680844617 steps=  298 RMS= 0.72571E-03 Markov E=    -410.2681265     t=   584339.6
Qu     142387 E=     -396.2832507886 steps=  603 RMS= 0.84328E-03 Markov E=    -410.2680845     t=   584341.8
Qu     142388 E=     -410.8177036628 steps=  774 RMS= 0.85521E-03 Markov E=    -410.2680845     t=   584345.0
Qu     142389 E=     -395.4122678704 steps=  520 RMS= 0.65109E-03 Markov E=    -410.8177037     t=   584346.8
Qu     142390 E=     -369.8167536223 steps=  753 RMS= 0.92879E-03 Markov E=    -410.8177037     t=   584349.9
Qu     142391 E=     -410.8176016218 steps=  444 RMS= 0.95599E-03 Markov E=    -410.8177037     t=   584351.3
Qu     142392 E=     -384.7055916586 steps=  744 RMS= 0.84017E-03 Markov E=    -410.8176016     t=   584354.3
Qu     142393 E=     -410.8176199917 steps=  400 RMS= 0.91411E-03 Markov E=    -410.8176016     t=   584355.5
Qu     142394 E=     -410.8176175928 steps=  784 RMS= 0.61813E-03 Markov E=    -410.8176200     t=   584358.8
Qu     142395 E=     -397.1231228047 steps=  807 RMS= 0.87296E-03 Markov E=    -410.8176176     t=   584362.2
Qu     142396 E=     -400.9721068188 steps=  821 RMS= 0.95355E-03 Markov E=    -410.8176176     t=   584365.8
Qu     142397 E=     -397.8585690903 steps=  531 RMS= 0.90185E-03 Markov E=    -410.8176176     t=   584367.7
Qu     142398 E=     -410.8176038180 steps=  435 RMS= 0.98515E-03 Markov E=    -410.8176176     t=   584369.1
Qu     142399 E=     -405.5963063682 steps=  696 RMS= 0.96760E-03 Markov E=    -410.8176038     t=   584371.9
Qu     142400 E=     -405.5963360023 steps=  510 RMS= 0.84377E-03 Markov E=    -410.8176038     t=   584373.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench  142401  did not converge
Qu     142401 E=   940718.9805797470 steps=10000 RMS=  2.1879     Markov E=    -410.8176038     t=   584429.5
Qu     142402 E=     -405.5963301081 steps=  439 RMS= 0.99180E-03 Markov E=    -410.8176038     t=   584430.9
Qu     142403 E=     -404.4841493369 steps=  861 RMS= 0.88634E-03 Markov E=    -410.8176038     t=   584434.6
Qu     142404 E=     -405.6075749081 steps=  464 RMS= 0.89950E-03 Markov E=    -410.8176038     t=   584436.1
Qu     142405 E=     -400.9720885728 steps=  679 RMS= 0.92377E-03 Markov E=    -410.8176038     t=   584438.9
Qu     142406 E=     -388.9558491121 steps=  755 RMS= 0.81041E-03 Markov E=    -410.8176038     t=   584441.9
Qu     142407 E=     -410.8175854243 steps=  631 RMS= 0.76919E-03 Markov E=    -410.8176038     t=   584444.4
Qu     142408 E=     -398.7927644231 steps=  931 RMS= 0.82182E-03 Markov E=    -410.8175854     t=   584448.4
Qu     142409 E=     -405.5963599149 steps=  617 RMS= 0.52373E-03 Markov E=    -410.8175854     t=   584450.8
Qu     142410 E=     -396.9924784920 steps=  378 RMS= 0.98250E-03 Markov E=    -410.8175854     t=   584451.9
Qu     142411 E=     -410.8176052786 steps=  416 RMS= 0.74896E-03 Markov E=    -410.8175854     t=   584453.2
Qu     142412 E=     -410.8175792878 steps=  296 RMS= 0.91144E-03 Markov E=    -410.8176053     t=   584454.0
Qu     142413 E=     -405.5962889943 steps=  460 RMS= 0.91496E-03 Markov E=    -410.8175793     t=   584455.5
Qu     142414 E=     -390.4765861236 steps=  736 RMS= 0.96966E-03 Markov E=    -410.8175793     t=   584458.5
Qu     142415 E=     -410.8175990402 steps=  371 RMS= 0.90020E-03 Markov E=    -410.8175793     t=   584459.6
Qu     142416 E=     -397.3261066810 steps=  431 RMS= 0.94958E-03 Markov E=    -410.8175990     t=   584461.0
Qu     142417 E=     -400.9721063185 steps=  742 RMS= 0.84596E-03 Markov E=    -410.8175990     t=   584464.1
Qu     142418 E=     -386.0187933245 steps=  692 RMS= 0.92424E-03 Markov E=    -410.8175990     t=   584466.9
Qu     142419 E=     -392.9738438217 steps=  611 RMS= 0.80272E-03 Markov E=    -410.8175990     t=   584469.3
WARNING - Quench  142420  did not converge
Qu     142420 E=   966995.2077915973 steps=10000 RMS=  4.5742     Markov E=    -410.8175990     t=   584523.8
Qu     142421 E=     -397.0777979433 steps=  406 RMS= 0.75276E-03 Markov E=    -410.8175990     t=   584525.0
Qu     142422 E=     -410.8176053555 steps=  377 RMS= 0.90140E-03 Markov E=    -410.8175990     t=   584526.1
Qu     142423 E=     -397.0778079999 steps=  417 RMS= 0.89782E-03 Markov E=    -410.8176054     t=   584527.4
Qu     142424 E=     -399.8940372618 steps=  789 RMS= 0.76222E-03 Markov E=    -410.8176054     t=   584530.7
Qu     142425 E=     -392.2611345970 steps=  944 RMS= 0.58495E-03 Markov E=    -410.8176054     t=   584534.8
Qu     142426 E=     -405.5963513483 steps=  607 RMS= 0.96217E-03 Markov E=    -410.8176054     t=   584537.1
Qu     142427 E=     -410.8176723453 steps=  779 RMS= 0.97822E-03 Markov E=    -410.8176054     t=   584540.4
Qu     142428 E=     -405.5963222555 steps=  449 RMS= 0.97804E-03 Markov E=    -410.8176723     t=   584541.9
Qu     142429 E=     -403.1716138284 steps=  990 RMS= 0.98805E-03 Markov E=    -410.8176723     t=   584546.1
Qu     142430 E=     -410.8175255315 steps=  481 RMS= 0.81543E-03 Markov E=    -410.8176723     t=   584547.7
Qu     142431 E=     -405.9848476051 steps=  500 RMS= 0.84564E-03 Markov E=    -410.8175255     t=   584549.4
Qu     142432 E=     2977.7526324160 steps=  658 RMS= 0.90327E-03 Markov E=    -410.8175255     t=   584551.8
Qu     142433 E=     -410.8176249280 steps=  529 RMS= 0.80464E-03 Markov E=    -410.8175255     t=   584553.5
Qu     142434 E=     -410.8175928167 steps=  417 RMS= 0.73759E-03 Markov E=    -410.8176249     t=   584554.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142435  did not converge
Qu     142435 E=  1052142.6552515390 steps=  235 RMS=  544.77     Markov E=    -410.8175928     t=   584556.1
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     142436 E=     -397.2044709864 steps=  518 RMS= 0.86682E-03 Markov E=    -410.8175928     t=   584557.7
Qu     142437 E=     -405.5963473226 steps=  501 RMS= 0.85813E-03 Markov E=    -410.8175928     t=   584559.3
Qu     142438 E=     -383.3349542845 steps=  563 RMS= 0.80809E-03 Markov E=    -410.8175928     t=   584561.1
Qu     142439 E=     -395.6818467953 steps=  524 RMS= 0.92379E-03 Markov E=    -410.8175928     t=   584562.8
Qu     142440 E=     -391.9410120575 steps=  466 RMS= 0.89366E-03 Markov E=    -410.8175928     t=   584564.2
Qu     142441 E=     -410.8175856072 steps=  321 RMS= 0.98007E-03 Markov E=    -410.8175928     t=   584565.0
Qu     142442 E=     -408.6710153961 steps=  533 RMS= 0.81299E-03 Markov E=    -410.8175856     t=   584566.7
Qu     142443 E=     -410.8664623616 steps=  746 RMS= 0.97632E-03 Markov E=    -410.8175856     t=   584569.3
Qu     142444 E=     2094.0828353406 steps=  597 RMS= 0.44779E-03 Markov E=    -410.8664624     t=   584571.3
Qu     142445 E=     -405.5963332998 steps=  500 RMS= 0.80553E-03 Markov E=    -410.8664624     t=   584572.8
Qu     142446 E=     -399.0899503527 steps=  728 RMS= 0.85222E-03 Markov E=    -410.8664624     t=   584575.4
Qu     142447 E=     -405.5963373015 steps=  581 RMS= 0.94652E-03 Markov E=    -410.8664624     t=   584577.3
Qu     142448 E=     -405.5963620076 steps=  659 RMS= 0.87005E-03 Markov E=    -410.8664624     t=   584579.5
Qu     142449 E=     -410.8176828481 steps=  620 RMS= 0.95439E-03 Markov E=    -410.8664624     t=   584581.6
Qu     142450 E=     -394.3775200449 steps=  460 RMS= 0.97386E-03 Markov E=    -410.8176828     t=   584582.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     142451 E=     -384.7194934983 steps=  638 RMS= 0.93174E-03 Markov E=    -410.8176828     t=   584584.9
Qu     142452 E=     -397.0777924082 steps=  438 RMS= 0.90660E-03 Markov E=    -410.8176828     t=   584586.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142453  did not converge
Qu     142453 E=     -381.7410305201 steps=  991 RMS= 0.77458E-01 Markov E=    -410.8176828     t=   584590.1
Qu     142454 E=     -400.9779968042 steps=  667 RMS= 0.82710E-03 Markov E=    -410.8176828     t=   584592.4
Qu     142455 E=     -410.8176048447 steps=  342 RMS= 0.94254E-03 Markov E=    -410.8176828     t=   584593.3
Qu     142456 E=     -405.6075262981 steps=  628 RMS= 0.97325E-03 Markov E=    -410.8176048     t=   584595.3
Qu     142457 E=     -395.6412400075 steps=  475 RMS= 0.84577E-03 Markov E=    -410.8176048     t=   584596.8
Qu     142458 E=     -410.8175526309 steps=  353 RMS= 0.94889E-03 Markov E=    -410.8176048     t=   584597.7
Qu     142459 E=     -405.5963443204 steps=  440 RMS= 0.84233E-03 Markov E=    -410.8175526     t=   584599.0
Qu     142460 E=     -405.5963546626 steps=  607 RMS= 0.99665E-03 Markov E=    -410.8175526     t=   584601.0
Qu     142461 E=     -384.1273833203 steps=  754 RMS= 0.73659E-03 Markov E=    -410.8175526     t=   584603.7
Qu     142462 E=     -410.8175942576 steps=  357 RMS= 0.83468E-03 Markov E=    -410.8175526     t=   584604.6
Qu     142463 E=     -388.0046986392 steps=  952 RMS= 0.81215E-03 Markov E=    -410.8175943     t=   584608.1
Qu     142464 E=     -404.8558509085 steps=  604 RMS= 0.71378E-03 Markov E=    -410.8175943     t=   584610.1
Qu     142465 E=     -405.5963540387 steps=  427 RMS= 0.92676E-03 Markov E=    -410.8175943     t=   584611.3
Qu     142466 E=     -383.3103036421 steps=  695 RMS= 0.73069E-03 Markov E=    -405.5963540     t=   584613.7
Qu     142467 E=     -405.5592000065 steps=  806 RMS= 0.71997E-03 Markov E=    -405.5963540     t=   584616.6
Qu     142468 E=     -405.6005809221 steps=  800 RMS= 0.62860E-03 Markov E=    -405.5592000     t=   584619.4
Qu     142469 E=     -400.9721322105 steps=  697 RMS= 0.89748E-03 Markov E=    -405.6005809     t=   584621.8
Qu     142470 E=     -385.7198288944 steps=  652 RMS= 0.84559E-03 Markov E=    -405.6005809     t=   584624.0
Qu     142471 E=     -410.8354283832 steps=  736 RMS= 0.92244E-03 Markov E=    -405.6005809     t=   584626.6
Qu     142472 E=     -391.8977921638 steps=  878 RMS= 0.96608E-03 Markov E=    -410.8354284     t=   584629.8
Qu     142473 E=     -403.4414689337 steps=  483 RMS= 0.93433E-03 Markov E=    -410.8354284     t=   584631.2
Qu     142474 E=     -401.3171484058 steps=  412 RMS= 0.98902E-03 Markov E=    -410.8354284     t=   584632.4
Qu     142475 E=     -398.5935976518 steps=  740 RMS= 0.95692E-03 Markov E=    -410.8354284     t=   584635.0
Qu     142476 E=     -391.0796344138 steps=  569 RMS= 0.95875E-03 Markov E=    -410.8354284     t=   584636.9
Qu     142477 E=     -405.5963334304 steps=  422 RMS= 0.94041E-03 Markov E=    -410.8354284     t=   584638.1
Qu     142478 E=     -398.3767670643 steps=  619 RMS= 0.95659E-03 Markov E=    -410.8354284     t=   584640.2
Qu     142479 E=     -405.5970804140 steps=  447 RMS= 0.91295E-03 Markov E=    -410.8354284     t=   584641.5
Qu     142480 E=     -405.5963586165 steps=  455 RMS= 0.91862E-03 Markov E=    -410.8354284     t=   584642.8
Qu     142481 E=     -410.8175688384 steps=  307 RMS= 0.98173E-03 Markov E=    -410.8354284     t=   584643.6
Qu     142482 E=     -410.8175889144 steps=  332 RMS= 0.89295E-03 Markov E=    -410.8175688     t=   584644.5
Qu     142483 E=     -400.7859708714 steps=  734 RMS= 0.82239E-03 Markov E=    -410.8175889     t=   584647.1
Qu     142484 E=     -394.4124613844 steps=  483 RMS= 0.94979E-03 Markov E=    -410.8175889     t=   584648.6
Qu     142485 E=     -397.9991917829 steps=  390 RMS= 0.93763E-03 Markov E=    -410.8175889     t=   584649.7
Qu     142486 E=     -387.8637168142 steps=  643 RMS= 0.83621E-03 Markov E=    -410.8175889     t=   584651.9
Qu     142487 E=     -392.4906615563 steps=  532 RMS= 0.73821E-03 Markov E=    -410.8175889     t=   584653.5
Qu     142488 E=     -387.5856709115 steps=  680 RMS= 0.80495E-03 Markov E=    -410.8175889     t=   584655.9
Qu     142489 E=     -410.8176138640 steps=  678 RMS= 0.86565E-03 Markov E=    -410.8175889     t=   584658.3
Qu     142490 E=     -410.8176263044 steps=  493 RMS= 0.73313E-03 Markov E=    -410.8176139     t=   584659.7
Qu     142491 E=     -410.8176077145 steps=  318 RMS= 0.95039E-03 Markov E=    -410.8176263     t=   584660.6
Qu     142492 E=     -400.9723853469 steps=  726 RMS= 0.76156E-03 Markov E=    -410.8176077     t=   584663.1
Qu     142493 E=     -410.8175650540 steps=  373 RMS= 0.98338E-03 Markov E=    -410.8176077     t=   584664.1
Qu     142494 E=     -408.5584219493 steps=  372 RMS= 0.94652E-03 Markov E=    -410.8175651     t=   584665.2
Qu     142495 E=     -399.6743813677 steps=  493 RMS= 0.98305E-03 Markov E=    -410.8175651     t=   584666.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142496  did not converge
Qu     142496 E=   557880.5883467057 steps= 9372 RMS= 0.57086E-02 Markov E=    -410.8175651     t=   584710.2
Qu     142497 E=     -405.5963231583 steps=  483 RMS= 0.98300E-03 Markov E=    -410.8175651     t=   584711.7
Qu     142498 E=     2927.7505022849 steps=  941 RMS= 0.59301E-03 Markov E=    -410.8175651     t=   584715.2
Qu     142499 E=     3288.3254962977 steps=  866 RMS= 0.96075E-03 Markov E=    -410.8175651     t=   584718.3
Qu     142500 E=     -410.8176018495 steps=  303 RMS= 0.98890E-03 Markov E=    -410.8175651     t=   584719.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     142501 E=     -380.5675110776 steps=  543 RMS= 0.90007E-03 Markov E=    -410.8176018     t=   584720.8
Qu     142502 E=     -397.0531425936 steps=  609 RMS= 0.98885E-03 Markov E=    -410.8176018     t=   584722.8
Qu     142503 E=     -401.6880784056 steps=  752 RMS= 0.96467E-03 Markov E=    -410.8176018     t=   584725.5
Qu     142504 E=     -407.1997882774 steps=  420 RMS= 0.93074E-03 Markov E=    -410.8176018     t=   584726.7
Qu     142505 E=     -410.3899400901 steps=  382 RMS= 0.95726E-03 Markov E=    -410.8176018     t=   584727.8
Qu     142506 E=     -400.5001242899 steps=  366 RMS= 0.93879E-03 Markov E=    -410.3899401     t=   584728.8
Qu     142507 E=     -410.3899164247 steps=  357 RMS= 0.83102E-03 Markov E=    -410.3899401     t=   584729.7
Qu     142508 E=     -405.9857719715 steps=  535 RMS= 0.83757E-03 Markov E=    -410.3899164     t=   584731.4
Qu     142509 E=     -387.4442188550 steps=  536 RMS= 0.88578E-03 Markov E=    -410.3899164     t=   584733.1
Qu     142510 E=     -394.1535681348 steps=  690 RMS= 0.97730E-03 Markov E=    -410.3899164     t=   584735.5
Qu     142511 E=     -405.9848341169 steps=  431 RMS= 0.92263E-03 Markov E=    -410.3899164     t=   584736.8
Qu     142512 E=     -405.9848353710 steps=  512 RMS= 0.85680E-03 Markov E=    -410.3899164     t=   584738.4
Qu     142513 E=     -405.9848208398 steps=  510 RMS= 0.97616E-03 Markov E=    -410.3899164     t=   584739.9
Qu     142514 E=     -400.0885179404 steps=  783 RMS= 0.85090E-03 Markov E=    -410.3899164     t=   584742.7
Qu     142515 E=     -410.3899251498 steps=  546 RMS= 0.93269E-03 Markov E=    -410.3899164     t=   584744.5
Qu     142516 E=     -405.9848483984 steps=  635 RMS= 0.80168E-03 Markov E=    -410.3899251     t=   584746.6
Qu     142517 E=     -405.8904710511 steps=  807 RMS= 0.75135E-03 Markov E=    -410.3899251     t=   584749.5
Qu     142518 E=     -405.9848481643 steps=  598 RMS= 0.91582E-03 Markov E=    -410.3899251     t=   584751.4
Qu     142519 E=     -389.6106872652 steps=  623 RMS= 0.71188E-03 Markov E=    -410.3899251     t=   584753.4
Qu     142520 E=     -397.4866629424 steps=  471 RMS= 0.98702E-03 Markov E=    -410.3899251     t=   584754.8
Qu     142521 E=     -410.3899372747 steps=  382 RMS= 0.98583E-03 Markov E=    -410.3899251     t=   584755.9
Qu     142522 E=     -381.4424919162 steps=  784 RMS= 0.69610E-03 Markov E=    -410.3899373     t=   584758.6
Qu     142523 E=     -405.9848469789 steps=  461 RMS= 0.83211E-03 Markov E=    -410.3899373     t=   584760.0
Qu     142524 E=     -410.8176060026 steps=  415 RMS= 0.77159E-03 Markov E=    -410.3899373     t=   584761.2
Qu     142525 E=     -395.0295043411 steps=  506 RMS= 0.96924E-03 Markov E=    -410.8176060     t=   584762.8
Qu     142526 E=     -385.6242855491 steps=  720 RMS= 0.82851E-03 Markov E=    -410.8176060     t=   584765.2
Qu     142527 E=     -405.5963589971 steps=  400 RMS= 0.62076E-03 Markov E=    -410.8176060     t=   584766.3
Qu     142528 E=     -410.8176116128 steps=  412 RMS= 0.68177E-03 Markov E=    -410.8176060     t=   584767.5
Qu     142529 E=     -394.1183318231 steps=  554 RMS= 0.92635E-03 Markov E=    -410.8176116     t=   584769.2
Qu     142530 E=     -410.3899298471 steps=  460 RMS= 0.96746E-03 Markov E=    -410.8176116     t=   584770.6
Qu     142531 E=     -405.9858634724 steps=  477 RMS= 0.98291E-03 Markov E=    -410.3899298     t=   584772.0
Qu     142532 E=     -410.3899160236 steps=  368 RMS= 0.88395E-03 Markov E=    -410.3899298     t=   584773.0
Qu     142533 E=     -405.9848524084 steps=  455 RMS= 0.76243E-03 Markov E=    -410.3899160     t=   584774.4
Qu     142534 E=     -405.9848339523 steps=  399 RMS= 0.90654E-03 Markov E=    -410.3899160     t=   584775.5
Qu     142535 E=     -397.3639250087 steps=  613 RMS= 0.82937E-03 Markov E=    -410.3899160     t=   584777.5
Qu     142536 E=     -398.5467223516 steps=  492 RMS= 0.87267E-03 Markov E=    -410.3899160     t=   584779.0
Qu     142537 E=     -405.9847816569 steps=  398 RMS= 0.97949E-03 Markov E=    -410.3899160     t=   584780.1
Qu     142538 E=     -410.3899393021 steps=  484 RMS= 0.85035E-03 Markov E=    -410.3899160     t=   584781.6
Qu     142539 E=     -372.2980711753 steps=  848 RMS= 0.81787E-03 Markov E=    -410.3899393     t=   584784.7
Qu     142540 E=     -404.6332487646 steps=  423 RMS= 0.97815E-03 Markov E=    -410.3899393     t=   584785.9
Qu     142541 E=     -405.9848407583 steps=  485 RMS= 0.81032E-03 Markov E=    -410.3899393     t=   584787.4
Qu     142542 E=     -409.7870971035 steps=  403 RMS= 0.82045E-03 Markov E=    -410.3899393     t=   584788.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142543  did not converge
Qu     142543 E=   403233.8949738441 steps= 7216 RMS= 0.49161E-02 Markov E=    -409.7870971     t=   584820.5
Qu     142544 E=     -397.2459071735 steps=  676 RMS= 0.80578E-03 Markov E=    -409.7870971     t=   584822.8
Qu     142545 E=     -405.8636085555 steps=  626 RMS= 0.81072E-03 Markov E=    -409.7870971     t=   584824.9
Qu     142546 E=     -409.7870989234 steps=  350 RMS= 0.95009E-03 Markov E=    -409.7870971     t=   584825.9
Qu     142547 E=     -406.2057280166 steps=  930 RMS= 0.69517E-03 Markov E=    -409.7870989     t=   584829.3
Qu     142548 E=     -409.7870736705 steps=  417 RMS= 0.78661E-03 Markov E=    -409.7870989     t=   584830.5
Qu     142549 E=     -400.9653393523 steps=  600 RMS= 0.99353E-03 Markov E=    -409.7870737     t=   584832.4
Qu     142550 E=     -409.7870893711 steps=  437 RMS= 0.95545E-03 Markov E=    -409.7870737     t=   584833.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     142551 E=     -377.6981365504 steps=  793 RMS= 0.91625E-03 Markov E=    -409.7870894     t=   584836.5
Qu     142552 E=     -405.8636000913 steps=  632 RMS= 0.98723E-03 Markov E=    -409.7870894     t=   584838.6
Qu     142553 E=     -404.9644514937 steps=  939 RMS= 0.89035E-03 Markov E=    -409.7870894     t=   584842.0
Qu     142554 E=     -409.7870584824 steps=  396 RMS= 0.94566E-03 Markov E=    -409.7870894     t=   584843.1
Qu     142555 E=     -405.4597952494 steps=  601 RMS= 0.74205E-03 Markov E=    -409.7870585     t=   584845.0
Qu     142556 E=     2975.1051930025 steps=  738 RMS= 0.98949E-03 Markov E=    -409.7870585     t=   584847.6
Qu     142557 E=     -409.7870955011 steps=  438 RMS= 0.89470E-03 Markov E=    -409.7870585     t=   584848.9
Qu     142558 E=     -405.8635906458 steps=  629 RMS= 0.87782E-03 Markov E=    -409.7870955     t=   584851.0
Qu     142559 E=     -398.0422198744 steps=  532 RMS= 0.85992E-03 Markov E=    -409.7870955     t=   584852.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142560  did not converge
Qu     142560 E=   147604.9824888861 steps= 4280 RMS= 0.22112E-02 Markov E=    -409.7870955     t=   584871.9
Qu     142561 E=     -391.7993508462 steps=  756 RMS= 0.99675E-03 Markov E=    -409.7870955     t=   584874.6
Qu     142562 E=     -409.7870862564 steps=  356 RMS= 0.90982E-03 Markov E=    -409.7870955     t=   584875.5
Qu     142563 E=     -399.0639852018 steps=  861 RMS= 0.74815E-03 Markov E=    -409.7870863     t=   584878.6
Qu     142564 E=     -409.7870507498 steps=  357 RMS= 0.78644E-03 Markov E=    -409.7870863     t=   584879.5
Qu     142565 E=     -409.7870520029 steps=  335 RMS= 0.99492E-03 Markov E=    -409.7870507     t=   584880.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142566  did not converge
Qu     142566 E=   557864.2526272687 steps= 5028 RMS= 0.43618E-01 Markov E=    -409.7870520     t=   584903.8
Qu     142567 E=     -405.8635260825 steps=  598 RMS= 0.99811E-03 Markov E=    -409.7870520     t=   584905.8
Qu     142568 E=     -405.8635833008 steps=  368 RMS= 0.89048E-03 Markov E=    -409.7870520     t=   584906.8
Qu     142569 E=     -408.6226140195 steps=  616 RMS= 0.88491E-03 Markov E=    -405.8635833     t=   584908.9
Qu     142570 E=     -400.3158629568 steps=  473 RMS= 0.87705E-03 Markov E=    -408.6226140     t=   584910.3
Qu     142571 E=     -393.5137486825 steps= 1004 RMS= 0.92132E-03 Markov E=    -408.6226140     t=   584914.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142572  did not converge
Qu     142572 E=   147669.3167414023 steps= 4773 RMS= 0.16993E-02 Markov E=    -408.6226140     t=   584935.9
Qu     142573 E=     -409.7870696657 steps=  415 RMS= 0.95919E-03 Markov E=    -408.6226140     t=   584937.1
Qu     142574 E=     -390.6473221437 steps=  502 RMS= 0.75934E-03 Markov E=    -409.7870697     t=   584938.6
Qu     142575 E=     -396.6956671761 steps=  631 RMS= 0.96085E-03 Markov E=    -409.7870697     t=   584940.7
Qu     142576 E=     -405.8636011665 steps=  497 RMS= 0.94465E-03 Markov E=    -409.7870697     t=   584942.2
Qu     142577 E=     -407.3721104375 steps=  532 RMS= 0.88369E-03 Markov E=    -409.7870697     t=   584943.8
Qu     142578 E=     -409.7870970307 steps=  412 RMS= 0.84080E-03 Markov E=    -409.7870697     t=   584945.0
Qu     142579 E=     -409.7870847158 steps=  364 RMS= 0.78768E-03 Markov E=    -409.7870970     t=   584946.0
Qu     142580 E=     -409.7870854091 steps=  387 RMS= 0.89636E-03 Markov E=    -409.7870847     t=   584947.1
Qu     142581 E=     -409.7870430441 steps=  333 RMS= 0.87926E-03 Markov E=    -409.7870854     t=   584947.9
Qu     142582 E=     -409.7870644297 steps=  319 RMS= 0.85350E-03 Markov E=    -409.7870430     t=   584948.7
Qu     142583 E=     -405.9848484219 steps=  751 RMS= 0.99792E-03 Markov E=    -409.7870644     t=   584951.4
Qu     142584 E=     -408.1126724140 steps=  441 RMS= 0.99407E-03 Markov E=    -409.7870644     t=   584952.7
Qu     142585 E=     -409.7870829026 steps=  632 RMS= 0.98475E-03 Markov E=    -409.7870644     t=   584954.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142586  did not converge
Qu     142586 E=   557865.9418429362 steps= 4516 RMS= 0.14957E-01 Markov E=    -409.7870829     t=   584975.6
Qu     142587 E=     -405.8635857635 steps=  466 RMS= 0.82493E-03 Markov E=    -409.7870829     t=   584977.0
Qu     142588 E=     -405.8635877891 steps=  376 RMS= 0.93205E-03 Markov E=    -405.8635858     t=   584978.0
Qu     142589 E=     -409.7870671244 steps=  517 RMS= 0.84841E-03 Markov E=    -405.8635878     t=   584979.6
Qu     142590 E=     -409.7870853214 steps=  510 RMS= 0.95014E-03 Markov E=    -409.7870671     t=   584981.2
Qu     142591 E=     -386.8769612579 steps=  464 RMS= 0.91417E-03 Markov E=    -409.7870853     t=   584982.6
Qu     142592 E=     -405.8647127048 steps=  448 RMS= 0.94668E-03 Markov E=    -409.7870853     t=   584983.9
Qu     142593 E=     -395.7614281115 steps=  618 RMS= 0.58733E-03 Markov E=    -409.7870853     t=   584985.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142594  did not converge
Qu     142594 E=     3324.1865596951 steps=  985 RMS= 0.36666E-01 Markov E=    -409.7870853     t=   584989.7
Qu     142595 E=     -390.9185680245 steps=  744 RMS= 0.89564E-03 Markov E=    -409.7870853     t=   584992.4
Qu     142596 E=     -409.7870349652 steps=  421 RMS= 0.96627E-03 Markov E=    -409.7870853     t=   584993.6
Qu     142597 E=     -405.8635850111 steps=  434 RMS= 0.77874E-03 Markov E=    -409.7870350     t=   584994.8
Qu     142598 E=     -405.8636019665 steps=  423 RMS= 0.81387E-03 Markov E=    -409.7870350     t=   584996.0
Qu     142599 E=     -409.7870557803 steps=  327 RMS= 0.93440E-03 Markov E=    -409.7870350     t=   584996.9
Qu     142600 E=     -401.9228705802 steps=  439 RMS= 0.96543E-03 Markov E=    -409.7870558     t=   584998.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     142601 E=     -401.6144769648 steps=  503 RMS= 0.71209E-03 Markov E=    -409.7870558     t=   584999.7
Qu     142602 E=     -409.7870847653 steps=  339 RMS= 0.70694E-03 Markov E=    -409.7870558     t=   585000.6
Qu     142603 E=     -400.4198064153 steps=  592 RMS= 0.69591E-03 Markov E=    -409.7870848     t=   585002.6
Qu     142604 E=     -405.9858481302 steps=  709 RMS= 0.94199E-03 Markov E=    -409.7870848     t=   585005.0
Qu     142605 E=     3273.4596693730 steps=  944 RMS= 0.67947E-03 Markov E=    -409.7870848     t=   585008.5
Qu     142606 E=     -405.8635875298 steps=  445 RMS= 0.96701E-03 Markov E=    -409.7870848     t=   585009.8
Qu     142607 E=     -394.4196688792 steps=  824 RMS= 0.83063E-03 Markov E=    -409.7870848     t=   585012.7
Qu     142608 E=     -409.7870849528 steps=  384 RMS= 0.93447E-03 Markov E=    -409.7870848     t=   585013.8
Qu     142609 E=     -405.8635649041 steps=  643 RMS= 0.99615E-03 Markov E=    -409.7870850     t=   585016.0
Qu     142610 E=     -409.7870954506 steps=  376 RMS= 0.97828E-03 Markov E=    -409.7870850     t=   585017.0
Qu     142611 E=     -379.6514598517 steps=  724 RMS= 0.57172E-03 Markov E=    -409.7870955     t=   585019.5
Qu     142612 E=     -405.8635884919 steps=  469 RMS= 0.94134E-03 Markov E=    -409.7870955     t=   585020.9
Qu     142613 E=     -402.1148661009 steps=  458 RMS= 0.99746E-03 Markov E=    -409.7870955     t=   585022.3
Qu     142614 E=     -405.8636072617 steps=  482 RMS= 0.88976E-03 Markov E=    -409.7870955     t=   585023.7
Qu     142615 E=     -400.9659735764 steps=  556 RMS= 0.91739E-03 Markov E=    -409.7870955     t=   585025.5
Qu     142616 E=     -405.9847865110 steps=  628 RMS= 0.82922E-03 Markov E=    -409.7870955     t=   585027.6
Qu     142617 E=     -395.7503213586 steps=  476 RMS= 0.97231E-03 Markov E=    -409.7870955     t=   585029.0
Qu     142618 E=     -406.2056295599 steps=  494 RMS= 0.94941E-03 Markov E=    -409.7870955     t=   585030.5
Qu     142619 E=     -392.7106388096 steps=  814 RMS= 0.96723E-03 Markov E=    -409.7870955     t=   585033.4
Qu     142620 E=     -409.7870904082 steps=  575 RMS= 0.85487E-03 Markov E=    -409.7870955     t=   585035.3
Qu     142621 E=     -405.9848495429 steps=  856 RMS= 0.65211E-03 Markov E=    -409.7870904     t=   585038.4
Qu     142622 E=     -381.9456418335 steps=  724 RMS= 0.99399E-03 Markov E=    -409.7870904     t=   585041.0
Qu     142623 E=     -405.8635951388 steps=  469 RMS= 0.82712E-03 Markov E=    -409.7870904     t=   585042.4
Qu     142624 E=     -392.3285996092 steps=  592 RMS= 0.86766E-03 Markov E=    -409.7870904     t=   585044.4
Qu     142625 E=     -405.8635953053 steps=  411 RMS= 0.92048E-03 Markov E=    -409.7870904     t=   585045.5
Qu     142626 E=     -410.3435568974 steps=  809 RMS= 0.85074E-03 Markov E=    -409.7870904     t=   585048.5
Qu     142627 E=     -392.0197821092 steps=  596 RMS= 0.94314E-03 Markov E=    -410.3435569     t=   585050.4
Qu     142628 E=     -405.9848352505 steps=  442 RMS= 0.98739E-03 Markov E=    -410.3435569     t=   585051.7
Qu     142629 E=     -389.0751731779 steps=  818 RMS= 0.89531E-03 Markov E=    -410.3435569     t=   585054.7
Qu     142630 E=     -403.0183281094 steps=  493 RMS= 0.99733E-03 Markov E=    -410.3435569     t=   585056.2
Qu     142631 E=     2984.6987749539 steps=  915 RMS= 0.98402E-03 Markov E=    -410.3435569     t=   585059.5
Qu     142632 E=     -405.9848557898 steps=  502 RMS= 0.72594E-03 Markov E=    -410.3435569     t=   585061.0
Qu     142633 E=     -405.9848253474 steps=  476 RMS= 0.98884E-03 Markov E=    -410.3435569     t=   585062.4
Qu     142634 E=     -405.9848505991 steps=  587 RMS= 0.99216E-03 Markov E=    -405.9848253     t=   585064.4
Qu     142635 E=     -409.1723712761 steps=  438 RMS= 0.89018E-03 Markov E=    -405.9848506     t=   585065.7
Qu     142636 E=     -383.0703604111 steps=  503 RMS= 0.96559E-03 Markov E=    -409.1723713     t=   585067.2
Qu     142637 E=     -407.9522449695 steps=  518 RMS= 0.97737E-03 Markov E=    -409.1723713     t=   585068.8
Qu     142638 E=     -403.3428177505 steps=  775 RMS= 0.95196E-03 Markov E=    -407.9522450     t=   585071.5
Qu     142639 E=     -394.9265961901 steps=  652 RMS= 0.91788E-03 Markov E=    -407.9522450     t=   585073.7
Qu     142640 E=     -407.9522460804 steps=  653 RMS= 0.70761E-03 Markov E=    -407.9522450     t=   585075.9
Qu     142641 E=     -387.3328343704 steps=  725 RMS= 0.78543E-03 Markov E=    -407.9522461     t=   585078.4
Qu     142642 E=     -407.4726927672 steps=  482 RMS= 0.99836E-03 Markov E=    -407.9522461     t=   585079.9
Qu     142643 E=     -403.6015767393 steps=  505 RMS= 0.96416E-03 Markov E=    -407.4726928     t=   585081.4
Qu     142644 E=     -401.1289564141 steps=  460 RMS= 0.80642E-03 Markov E=    -407.4726928     t=   585082.8
Qu     142645 E=     -397.5444711941 steps=  477 RMS= 0.96580E-03 Markov E=    -407.4726928     t=   585084.2
Qu     142646 E=     -403.5961175681 steps=  918 RMS= 0.98361E-03 Markov E=    -407.4726928     t=   585087.6
Qu     142647 E=     -407.4726812940 steps=  455 RMS= 0.79292E-03 Markov E=    -407.4726928     t=   585088.9
Qu     142648 E=     -406.9754821627 steps=  517 RMS= 0.97300E-03 Markov E=    -407.4726813     t=   585090.5
Qu     142649 E=     -399.6048156890 steps=  840 RMS= 0.91087E-03 Markov E=    -406.9754822     t=   585093.5
Qu     142650 E=     -388.9289219188 steps=  434 RMS= 0.97226E-03 Markov E=    -406.9754822     t=   585094.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     142651 E=     -402.9516041298 steps=  305 RMS= 0.81238E-03 Markov E=    -406.9754822     t=   585095.5
Qu     142652 E=     -406.9754495600 steps=  370 RMS= 0.90321E-03 Markov E=    -406.9754822     t=   585096.5
Qu     142653 E=     -399.0146775462 steps=  445 RMS= 0.85010E-03 Markov E=    -406.9754496     t=   585097.8
Qu     142654 E=     -389.2189465898 steps=  491 RMS= 0.92384E-03 Markov E=    -406.9754496     t=   585099.3
Qu     142655 E=     -397.8097735082 steps=  372 RMS= 0.93380E-03 Markov E=    -406.9754496     t=   585100.3
Qu     142656 E=     -377.3540834692 steps=  529 RMS= 0.92263E-03 Markov E=    -406.9754496     t=   585102.0
Qu     142657 E=     -402.9516247578 steps=  374 RMS= 0.98577E-03 Markov E=    -406.9754496     t=   585103.0
Qu     142658 E=     -406.9754592982 steps=  403 RMS= 0.88346E-03 Markov E=    -406.9754496     t=   585104.1
Qu     142659 E=     -400.6240512686 steps=  547 RMS= 0.94944E-03 Markov E=    -406.9754593     t=   585105.9
Qu     142660 E=     -406.9754227874 steps=  316 RMS= 0.98656E-03 Markov E=    -406.9754593     t=   585106.7
Qu     142661 E=     -399.2743089889 steps=  468 RMS= 0.81111E-03 Markov E=    -406.9754228     t=   585108.1
Qu     142662 E=     -405.4324792726 steps=  748 RMS= 0.84651E-03 Markov E=    -406.9754228     t=   585110.8
Qu     142663 E=     -406.9754730465 steps=  378 RMS= 0.99838E-03 Markov E=    -406.9754228     t=   585111.8
Qu     142664 E=     -406.9754401781 steps=  340 RMS= 0.92767E-03 Markov E=    -406.9754730     t=   585112.7
Qu     142665 E=     -406.9754595100 steps=  374 RMS= 0.99152E-03 Markov E=    -406.9754402     t=   585113.8
Qu     142666 E=     -406.9754451854 steps=  370 RMS= 0.86753E-03 Markov E=    -406.9754595     t=   585114.8
Qu     142667 E=     -399.7133112761 steps=  729 RMS= 0.99525E-03 Markov E=    -406.9754452     t=   585117.3
Qu     142668 E=     -403.0072965396 steps=  480 RMS= 0.78682E-03 Markov E=    -406.9754452     t=   585118.8
Qu     142669 E=     -403.0072694762 steps=  437 RMS= 0.98527E-03 Markov E=    -403.0072965     t=   585120.0
Qu     142670 E=     -403.3623211164 steps=  554 RMS= 0.92640E-03 Markov E=    -403.0072695     t=   585121.8
Qu     142671 E=     -386.9343925862 steps=  887 RMS= 0.97037E-03 Markov E=    -403.3623211     t=   585125.0
Qu     142672 E=     -403.5263702058 steps=  461 RMS= 0.96502E-03 Markov E=    -403.3623211     t=   585126.4
Qu     142673 E=     -385.3427512244 steps=  592 RMS= 0.80225E-03 Markov E=    -403.5263702     t=   585128.3
Qu     142674 E=     -397.6853249350 steps=  709 RMS= 0.92442E-03 Markov E=    -403.5263702     t=   585130.8
Qu     142675 E=     -402.7715684003 steps=  497 RMS= 0.75598E-03 Markov E=    -403.5263702     t=   585132.2
Qu     142676 E=     -398.9662977648 steps=  494 RMS= 0.94854E-03 Markov E=    -402.7715684     t=   585133.7
Qu     142677 E=     -398.9663023472 steps= 1100 RMS= 0.85125E-03 Markov E=    -402.7715684     t=   585137.9
Qu     142678 E=     -405.1699542844 steps=  467 RMS= 0.95818E-03 Markov E=    -402.7715684     t=   585139.3
Qu     142679 E=     -405.1699476794 steps=  447 RMS= 0.89750E-03 Markov E=    -405.1699543     t=   585140.6
Qu     142680 E=     -405.1699515439 steps=  447 RMS= 0.97771E-03 Markov E=    -405.1699477     t=   585142.0
Qu     142681 E=     -405.1699114892 steps=  389 RMS= 0.96808E-03 Markov E=    -405.1699515     t=   585143.0
Qu     142682 E=     -406.2056321103 steps=  497 RMS= 0.78319E-03 Markov E=    -405.1699115     t=   585144.6
Qu     142683 E=     -405.8635881320 steps=  503 RMS= 0.95275E-03 Markov E=    -406.2056321     t=   585146.2
Qu     142684 E=     -401.6928426453 steps=  438 RMS= 0.82264E-03 Markov E=    -405.8635881     t=   585147.4
Qu     142685 E=     -405.8635878920 steps=  627 RMS= 0.90811E-03 Markov E=    -405.8635881     t=   585149.6
Qu     142686 E=     -405.9848293331 steps=  472 RMS= 0.93037E-03 Markov E=    -405.8635879     t=   585151.0
Qu     142687 E=     -409.7871004988 steps=  495 RMS= 0.88642E-03 Markov E=    -405.9848293     t=   585152.5
Qu     142688 E=     -409.7870869285 steps=  379 RMS= 0.97306E-03 Markov E=    -409.7871005     t=   585153.6
Qu     142689 E=     -405.9847953639 steps=  608 RMS= 0.85016E-03 Markov E=    -409.7870869     t=   585155.6
Qu     142690 E=     -405.8647058612 steps=  502 RMS= 0.89115E-03 Markov E=    -409.7870869     t=   585157.2
Qu     142691 E=     -391.0522402809 steps=  469 RMS= 0.84800E-03 Markov E=    -409.7870869     t=   585158.6
WARNING - Quench  142692  did not converge
Qu     142692 E=   557875.2866469276 steps=10000 RMS=  1.3467     Markov E=    -409.7870869     t=   585204.6
Qu     142693 E=     -409.5757027021 steps=  606 RMS= 0.96629E-03 Markov E=    -409.7870869     t=   585206.7
Qu     142694 E=     -409.5756953863 steps=  882 RMS= 0.73607E-03 Markov E=    -409.5757027     t=   585210.0
Qu     142695 E=     -397.8592948624 steps=  556 RMS= 0.94943E-03 Markov E=    -409.5756954     t=   585211.8
Qu     142696 E=     -405.7915464296 steps=  583 RMS= 0.88610E-03 Markov E=    -409.5756954     t=   585213.7
Qu     142697 E=     -405.7915580265 steps=  497 RMS= 0.96357E-03 Markov E=    -409.5756954     t=   585215.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142698  did not converge
Qu     142698 E=   557883.9486399246 steps= 5672 RMS= 0.14432E-01 Markov E=    -409.5756954     t=   585241.3
Qu     142699 E=     -405.7915136887 steps=  615 RMS= 0.90712E-03 Markov E=    -409.5756954     t=   585243.4
Qu     142700 E=     -405.7915540598 steps=  495 RMS= 0.95488E-03 Markov E=    -409.5756954     t=   585244.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     142701 E=     -405.7934592858 steps=  603 RMS= 0.87509E-03 Markov E=    -409.5756954     t=   585247.0
Qu     142702 E=     -405.9126010365 steps=  793 RMS= 0.72798E-03 Markov E=    -409.5756954     t=   585249.8
Qu     142703 E=     -405.7914713382 steps=  702 RMS= 0.99087E-03 Markov E=    -409.5756954     t=   585252.3
Qu     142704 E=     -405.9124616451 steps=  627 RMS= 0.83907E-03 Markov E=    -409.5756954     t=   585254.4
Qu     142705 E=     -409.5756556031 steps=  377 RMS= 0.78220E-03 Markov E=    -409.5756954     t=   585255.4
Qu     142706 E=     -387.4108117882 steps=  928 RMS= 0.83523E-03 Markov E=    -409.5756556     t=   585258.9
Qu     142707 E=     -409.5756775595 steps=  589 RMS= 0.68382E-03 Markov E=    -409.5756556     t=   585260.8
Qu     142708 E=     -405.9125776523 steps=  737 RMS= 0.76898E-03 Markov E=    -409.5756776     t=   585263.5
Qu     142709 E=     -405.7915293794 steps=  599 RMS= 0.88752E-03 Markov E=    -409.5756776     t=   585265.4
Qu     142710 E=     -405.7915098917 steps=  515 RMS= 0.97123E-03 Markov E=    -409.5756776     t=   585267.0
Qu     142711 E=     -400.4121240786 steps=  526 RMS= 0.90117E-03 Markov E=    -409.5756776     t=   585268.7
Qu     142712 E=     -394.0238417948 steps=  803 RMS= 0.90837E-03 Markov E=    -409.5756776     t=   585271.5
Qu     142713 E=     -409.5756710611 steps=  446 RMS= 0.81042E-03 Markov E=    -409.5756776     t=   585272.8
Qu     142714 E=     -379.2944564682 steps=  692 RMS= 0.59770E-03 Markov E=    -409.5756711     t=   585275.2
Qu     142715 E=     -405.7934532608 steps=  874 RMS= 0.89687E-03 Markov E=    -409.5756711     t=   585278.4
Qu     142716 E=     -386.4483047319 steps= 1107 RMS= 0.92043E-03 Markov E=    -409.5756711     t=   585282.7
Qu     142717 E=     -395.5162743187 steps=  505 RMS= 0.92024E-03 Markov E=    -409.5756711     t=   585284.2
Qu     142718 E=     -401.1009224039 steps=  593 RMS= 0.83611E-03 Markov E=    -409.5756711     t=   585286.2
Qu     142719 E=     -396.6234547506 steps=  891 RMS= 0.80241E-03 Markov E=    -409.5756711     t=   585289.5
Qu     142720 E=     -405.9126171267 steps=  788 RMS= 0.90963E-03 Markov E=    -409.5756711     t=   585292.3
Qu     142721 E=     -409.5756338167 steps=  356 RMS= 0.91285E-03 Markov E=    -409.5756711     t=   585293.3
WARNING - Quench  142722  did not converge
Qu     142722 E=  1061142.2574816610 steps=10000 RMS=  1.0450     Markov E=    -409.5756338     t=   585338.8
Qu     142723 E=     -405.7915684179 steps= 1122 RMS= 0.72157E-03 Markov E=    -409.5756338     t=   585343.1
Qu     142724 E=     -405.7915338201 steps=  534 RMS= 0.91362E-03 Markov E=    -409.5756338     t=   585344.7
Qu     142725 E=     -409.5756538303 steps=  379 RMS= 0.99792E-03 Markov E=    -409.5756338     t=   585345.8
Qu     142726 E=     -406.5776226999 steps=  565 RMS= 0.81288E-03 Markov E=    -409.5756538     t=   585347.6
Qu     142727 E=     -405.7914305035 steps=  731 RMS= 0.90066E-03 Markov E=    -409.5756538     t=   585350.2
Qu     142728 E=     -409.5756945717 steps=  387 RMS= 0.94607E-03 Markov E=    -409.5756538     t=   585351.2
Qu     142729 E=     -409.5757003398 steps=  594 RMS= 0.72531E-03 Markov E=    -409.5756946     t=   585353.2
Qu     142730 E=     -405.9125382353 steps=  581 RMS= 0.85810E-03 Markov E=    -409.5757003     t=   585355.1
Qu     142731 E=     -392.5734605512 steps=  495 RMS= 0.99475E-03 Markov E=    -409.5757003     t=   585356.6
Qu     142732 E=     -409.5757015444 steps=  516 RMS= 0.89771E-03 Markov E=    -409.5757003     t=   585358.2
Qu     142733 E=     2088.0640579501 steps=  601 RMS= 0.89324E-03 Markov E=    -409.5757015     t=   585360.2
Qu     142734 E=     -403.8432687669 steps=  926 RMS= 0.87168E-03 Markov E=    -409.5757015     t=   585363.5
Qu     142735 E=     -405.7915668489 steps=  657 RMS= 0.67176E-03 Markov E=    -409.5757015     t=   585365.7
Qu     142736 E=     -409.5757107899 steps=  649 RMS= 0.97995E-03 Markov E=    -409.5757015     t=   585367.9
Qu     142737 E=     -409.5756883218 steps=  304 RMS= 0.97348E-03 Markov E=    -409.5757108     t=   585368.7
Qu     142738 E=     -405.7915158363 steps=  548 RMS= 0.99353E-03 Markov E=    -409.5756883     t=   585370.5
Qu     142739 E=     -405.7915325376 steps=  667 RMS= 0.78077E-03 Markov E=    -409.5756883     t=   585372.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142740  did not converge
Qu     142740 E=   550034.3257477855 steps= 6881 RMS= 0.18280E-01 Markov E=    -409.5756883     t=   585403.3
Qu     142741 E=     -405.7915420862 steps=  562 RMS= 0.98669E-03 Markov E=    -409.5756883     t=   585405.1
Qu     142742 E=     -405.9125566820 steps=  507 RMS= 0.76693E-03 Markov E=    -405.7915421     t=   585406.7
Qu     142743 E=     -405.9124217219 steps=  710 RMS= 0.89901E-03 Markov E=    -405.9125567     t=   585409.2
Qu     142744 E=     -398.4677183220 steps=  381 RMS= 0.83257E-03 Markov E=    -405.9124217     t=   585410.3
Qu     142745 E=     -402.3945490967 steps=  544 RMS= 0.68078E-03 Markov E=    -405.9124217     t=   585412.0
Qu     142746 E=     -405.9125808765 steps=  590 RMS= 0.94109E-03 Markov E=    -405.9124217     t=   585414.0
Qu     142747 E=     -405.9125430113 steps=  469 RMS= 0.81312E-03 Markov E=    -405.9125809     t=   585415.4
Qu     142748 E=     -401.0019306660 steps=  660 RMS= 0.94840E-03 Markov E=    -405.9125430     t=   585417.7
Qu     142749 E=     -405.9125930391 steps=  541 RMS= 0.98262E-03 Markov E=    -405.9125430     t=   585419.4
Qu     142750 E=     -399.7091822833 steps=  654 RMS= 0.81060E-03 Markov E=    -405.9125930     t=   585421.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     142751 E=     -387.8873301560 steps=  681 RMS= 0.96964E-03 Markov E=    -405.9125930     t=   585424.0
Qu     142752 E=     -405.9125689113 steps=  519 RMS= 0.91645E-03 Markov E=    -405.9125930     t=   585425.6
Qu     142753 E=     -399.6991643432 steps=  456 RMS= 0.96286E-03 Markov E=    -405.9125689     t=   585427.0
Qu     142754 E=     -410.1784866724 steps=  883 RMS= 0.82369E-03 Markov E=    -405.9125689     t=   585430.2
Qu     142755 E=     -405.9125537231 steps=  860 RMS= 0.81456E-03 Markov E=    -410.1784867     t=   585433.4
Qu     142756 E=     -407.2387500639 steps=  464 RMS= 0.88722E-03 Markov E=    -410.1784867     t=   585434.8
Qu     142757 E=     -387.1973133411 steps= 1231 RMS= 0.91688E-03 Markov E=    -410.1784867     t=   585439.5
Qu     142758 E=     -384.9914202865 steps=  856 RMS= 0.89426E-03 Markov E=    -410.1784867     t=   585442.4
Qu     142759 E=     -402.2072252801 steps=  712 RMS= 0.91687E-03 Markov E=    -410.1784867     t=   585444.9
Qu     142760 E=     -399.6987056012 steps=  505 RMS= 0.89317E-03 Markov E=    -410.1784867     t=   585446.5
Qu     142761 E=     -410.1782869421 steps=  423 RMS= 0.97040E-03 Markov E=    -410.1784867     t=   585447.7
Qu     142762 E=     -410.1783535638 steps=  467 RMS= 0.93690E-03 Markov E=    -410.1782869     t=   585449.1
Qu     142763 E=     -406.9953221691 steps=  908 RMS= 0.74764E-03 Markov E=    -410.1783536     t=   585452.4
Qu     142764 E=     -405.9122499094 steps=  812 RMS= 0.68601E-03 Markov E=    -410.1783536     t=   585455.4
Qu     142765 E=     -387.9823480685 steps=  912 RMS= 0.97239E-03 Markov E=    -410.1783536     t=   585458.7
Qu     142766 E=     -405.9125277282 steps=  597 RMS= 0.95635E-03 Markov E=    -410.1783536     t=   585460.7
Qu     142767 E=     -405.9109287273 steps=  670 RMS= 0.83925E-03 Markov E=    -410.1783536     t=   585463.0
Qu     142768 E=     -399.8206144095 steps=  927 RMS= 0.87731E-03 Markov E=    -410.1783536     t=   585466.5
Qu     142769 E=     -402.5138877785 steps=  503 RMS= 0.94922E-03 Markov E=    -410.1783536     t=   585468.1
Qu     142770 E=     -390.1940299406 steps=  665 RMS= 0.86887E-03 Markov E=    -410.1783536     t=   585470.3
Qu     142771 E=     -403.1609952895 steps=  669 RMS= 0.99953E-03 Markov E=    -410.1783536     t=   585472.7
Qu     142772 E=     -405.9124939068 steps=  665 RMS= 0.99939E-03 Markov E=    -410.1783536     t=   585475.0
Qu     142773 E=     -405.9125915724 steps=  622 RMS= 0.60273E-03 Markov E=    -405.9124939     t=   585477.1
Qu     142774 E=     -388.8630335769 steps=  883 RMS= 0.91085E-03 Markov E=    -405.9125916     t=   585480.2
Qu     142775 E=     -405.9154814321 steps=  668 RMS= 0.85195E-03 Markov E=    -405.9125916     t=   585482.5
Qu     142776 E=     -410.1783486269 steps=  466 RMS= 0.84299E-03 Markov E=    -405.9154814     t=   585483.9
Qu     142777 E=   147667.3901899927 steps= 4385 RMS= 0.62456E-03 Markov E=    -410.1783486     t=   585503.9
Qu     142778 E=     -405.9143278100 steps=  535 RMS= 0.98248E-03 Markov E=    -410.1783486     t=   585505.6
Qu     142779 E=     -410.1783489305 steps=  371 RMS= 0.86712E-03 Markov E=    -410.1783486     t=   585506.6
Qu     142780 E=     -405.9125425671 steps=  402 RMS= 0.99619E-03 Markov E=    -410.1783489     t=   585507.7
Qu     142781 E=     -392.8428469391 steps=  794 RMS= 0.74891E-03 Markov E=    -410.1783489     t=   585510.5
Qu     142782 E=     -410.1783439682 steps=  361 RMS= 0.94982E-03 Markov E=    -410.1783489     t=   585511.5
Qu     142783 E=     -405.9125860345 steps=  514 RMS= 0.85887E-03 Markov E=    -410.1783440     t=   585513.1
Qu     142784 E=     -405.9234341171 steps=  872 RMS= 0.86957E-03 Markov E=    -410.1783440     t=   585516.2
WARNING - Quench  142785  did not converge
Qu     142785 E=  4559945.4859129590 steps=10000 RMS=  77.225     Markov E=    -410.1783440     t=   585564.2
Qu     142786 E=     -388.8350543722 steps=  496 RMS= 0.95268E-03 Markov E=    -410.1783440     t=   585565.7
Qu     142787 E=     -397.0879375207 steps=  490 RMS= 0.70665E-03 Markov E=    -410.1783440     t=   585567.2
Qu     142788 E=     -405.9125891493 steps=  430 RMS= 0.90031E-03 Markov E=    -410.1783440     t=   585568.5
Qu     142789 E=     -405.9125977636 steps=  533 RMS= 0.86997E-03 Markov E=    -410.1783440     t=   585570.2
WARNING - Quench  142790  did not converge
Qu     142790 E=   940726.9946560359 steps=10000 RMS= 0.23430     Markov E=    -410.1783440     t=   585616.5
Qu     142791 E=     -405.9125796892 steps=  620 RMS= 0.82441E-03 Markov E=    -410.1783440     t=   585618.5
Qu     142792 E=     -397.0879048119 steps=  496 RMS= 0.93337E-03 Markov E=    -410.1783440     t=   585620.1
Qu     142793 E=     -410.1783210935 steps=  392 RMS= 0.91331E-03 Markov E=    -410.1783440     t=   585621.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142794  did not converge
Qu     142794 E=     -377.6775575244 steps=  981 RMS= 0.14417     Markov E=    -410.1783211     t=   585624.9
Qu     142795 E=     -410.6263610332 steps=  406 RMS= 0.88984E-03 Markov E=    -410.1783211     t=   585626.0
Qu     142796 E=     -405.5302499299 steps=  473 RMS= 0.95948E-03 Markov E=    -410.6263610     t=   585627.4
Qu     142797 E=     -410.6263574078 steps=  330 RMS= 0.92031E-03 Markov E=    -410.6263610     t=   585628.3
Qu     142798 E=     -410.6263670451 steps=  474 RMS= 0.88362E-03 Markov E=    -410.6263574     t=   585629.7
Qu     142799 E=     -410.6263535106 steps=  367 RMS= 0.87155E-03 Markov E=    -410.6263670     t=   585630.7
Qu     142800 E=     -410.6263773190 steps=  357 RMS= 0.79525E-03 Markov E=    -410.6263535     t=   585631.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     142801 E=     -410.0759530204 steps=  455 RMS= 0.94764E-03 Markov E=    -410.6263773     t=   585633.1
Qu     142802 E=     -405.4273334035 steps=  527 RMS= 0.95649E-03 Markov E=    -410.0759530     t=   585634.7
Qu     142803 E=     -410.0759390531 steps=  378 RMS= 0.98447E-03 Markov E=    -410.0759530     t=   585635.8
Qu     142804 E=     -409.5757036836 steps=  383 RMS= 0.96251E-03 Markov E=    -410.0759391     t=   585636.8
Qu     142805 E=     -409.5756870833 steps=  393 RMS= 0.83880E-03 Markov E=    -409.5757037     t=   585637.9
Qu     142806 E=     -387.1320661080 steps=  929 RMS= 0.79890E-03 Markov E=    -409.5756871     t=   585641.4
Qu     142807 E=     -376.5833934460 steps=  864 RMS= 0.96057E-03 Markov E=    -409.5756871     t=   585644.5
Qu     142808 E=     -409.5756900322 steps=  347 RMS= 0.87667E-03 Markov E=    -409.5756871     t=   585645.4
Qu     142809 E=     -403.1183134815 steps=  445 RMS= 0.84166E-03 Markov E=    -409.5756900     t=   585646.7
Qu     142810 E=     -378.0046015995 steps=  893 RMS= 0.86484E-03 Markov E=    -409.5756900     t=   585650.0
Qu     142811 E=     -405.7915549864 steps=  451 RMS= 0.85044E-03 Markov E=    -409.5756900     t=   585651.4
Qu     142812 E=     -397.9583703399 steps=  567 RMS= 0.81312E-03 Markov E=    -409.5756900     t=   585653.3
Qu     142813 E=     -405.7914943257 steps=  523 RMS= 0.98001E-03 Markov E=    -409.5756900     t=   585654.9
Qu     142814 E=     -400.7174876108 steps=  540 RMS= 0.81965E-03 Markov E=    -409.5756900     t=   585656.6
Qu     142815 E=     -405.7934877425 steps=  455 RMS= 0.91678E-03 Markov E=    -409.5756900     t=   585658.0
Qu     142816 E=     -395.5316729971 steps=  637 RMS= 0.89396E-03 Markov E=    -409.5756900     t=   585660.1
Qu     142817 E=     -401.7681255495 steps=  575 RMS= 0.85347E-03 Markov E=    -409.5756900     t=   585662.0
Qu     142818 E=     -409.5756911291 steps=  337 RMS= 0.82803E-03 Markov E=    -409.5756900     t=   585662.9
Qu     142819 E=     -405.7915118698 steps=  584 RMS= 0.97124E-03 Markov E=    -409.5756911     t=   585664.8
Qu     142820 E=     -402.1449852020 steps=  637 RMS= 0.90888E-03 Markov E=    -409.5756911     t=   585667.0
Qu     142821 E=     -397.3816870094 steps= 1167 RMS= 0.73483E-03 Markov E=    -409.5756911     t=   585671.5
Qu     142822 E=     -409.5756760333 steps=  336 RMS= 0.97666E-03 Markov E=    -409.5756911     t=   585672.4
Qu     142823 E=     -405.5433990938 steps=  777 RMS= 0.81966E-03 Markov E=    -409.5756760     t=   585675.1
Qu     142824 E=     -405.7915566880 steps=  497 RMS= 0.78492E-03 Markov E=    -409.5756760     t=   585676.6
Qu     142825 E=     -400.7174734820 steps=  435 RMS= 0.71966E-03 Markov E=    -409.5756760     t=   585677.9
Qu     142826 E=     -405.9125983545 steps=  544 RMS= 0.86184E-03 Markov E=    -409.5756760     t=   585679.6
Qu     142827 E=     -409.5756959867 steps=  383 RMS= 0.96899E-03 Markov E=    -409.5756760     t=   585680.6
Qu     142828 E=     -392.6176038340 steps=  556 RMS= 0.96585E-03 Markov E=    -409.5756960     t=   585682.4
Qu     142829 E=     -409.5756880768 steps=  360 RMS= 0.98166E-03 Markov E=    -409.5756960     t=   585683.4
Qu     142830 E=     -393.3159191578 steps=  523 RMS= 0.93251E-03 Markov E=    -409.5756881     t=   585685.1
Qu     142831 E=     -381.2196944105 steps=  606 RMS= 0.92267E-03 Markov E=    -409.5756881     t=   585687.1
Qu     142832 E=     -409.5756929678 steps=  321 RMS= 0.80583E-03 Markov E=    -409.5756881     t=   585687.9
Qu     142833 E=     -409.5756994745 steps=  360 RMS= 0.84013E-03 Markov E=    -409.5756930     t=   585688.9
Qu     142834 E=     -405.7934966610 steps=  496 RMS= 0.80803E-03 Markov E=    -409.5756995     t=   585690.4
Qu     142835 E=     -405.7915591217 steps=  879 RMS= 0.76145E-03 Markov E=    -409.5756995     t=   585693.7
Qu     142836 E=     -376.9244121696 steps=  809 RMS= 0.98795E-03 Markov E=    -409.5756995     t=   585696.5
Qu     142837 E=     -405.9125640860 steps=  783 RMS= 0.84608E-03 Markov E=    -409.5756995     t=   585699.3
Qu     142838 E=     -409.5759840994 steps=  845 RMS= 0.72242E-03 Markov E=    -409.5756995     t=   585702.4
Qu     142839 E=     -405.7915357355 steps=  459 RMS= 0.93229E-03 Markov E=    -409.5759841     t=   585703.7
Qu     142840 E=     2090.2368572232 steps=  599 RMS= 0.97767E-03 Markov E=    -409.5759841     t=   585705.7
Qu     142841 E=     -403.1183660092 steps=  956 RMS= 0.71313E-03 Markov E=    -409.5759841     t=   585709.3
Qu     142842 E=     -405.7915630413 steps=  687 RMS= 0.99550E-03 Markov E=    -409.5759841     t=   585711.6
Qu     142843 E=     -402.4609542802 steps=  662 RMS= 0.92379E-03 Markov E=    -409.5759841     t=   585713.9
Qu     142844 E=     -405.7915244790 steps=  620 RMS= 0.87533E-03 Markov E=    -409.5759841     t=   585716.0
Qu     142845 E=     -406.1343909519 steps=  465 RMS= 0.89239E-03 Markov E=    -409.5759841     t=   585717.4
Qu     142846 E=     -398.9002238999 steps=  496 RMS= 0.91638E-03 Markov E=    -409.5759841     t=   585718.9
Qu     142847 E=     -400.1386133886 steps=  668 RMS= 0.81029E-03 Markov E=    -409.5759841     t=   585721.3
Qu     142848 E=     -409.5757111445 steps=  356 RMS= 0.74078E-03 Markov E=    -409.5759841     t=   585722.2
Qu     142849 E=     -401.9394707192 steps=  436 RMS= 0.94724E-03 Markov E=    -409.5757111     t=   585723.5
Qu     142850 E=     -409.5756763420 steps=  340 RMS= 0.95855E-03 Markov E=    -409.5757111     t=   585724.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     142851 E=     -405.9125825685 steps=  990 RMS= 0.96973E-03 Markov E=    -409.5756763     t=   585728.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142852  did not converge
Qu     142852 E=   401908.5809664693 steps= 9841 RMS= 0.56827E-02 Markov E=    -409.5756763     t=   585774.4
Qu     142853 E=     -397.7911665854 steps=  784 RMS= 0.80494E-03 Markov E=    -409.5756763     t=   585777.1
Qu     142854 E=     -400.1966866111 steps=  551 RMS= 0.97956E-03 Markov E=    -409.5756763     t=   585778.9
Qu     142855 E=     -386.2377104126 steps=  845 RMS= 0.77946E-03 Markov E=    -409.5756763     t=   585782.0
Qu     142856 E=     -409.5756581485 steps=  318 RMS= 0.96125E-03 Markov E=    -409.5756763     t=   585782.8
WARNING - Quench  142857  did not converge
Qu     142857 E=   940720.9789646274 steps=10000 RMS= 0.28868     Markov E=    -409.5756581     t=   585829.2
Qu     142858 E=     -396.8348273957 steps=  762 RMS= 0.85695E-03 Markov E=    -409.5756581     t=   585831.9
Qu     142859 E=     -405.7915390169 steps=  538 RMS= 0.92169E-03 Markov E=    -409.5756581     t=   585833.6
Qu     142860 E=     -409.5756771655 steps=  323 RMS= 0.89285E-03 Markov E=    -409.5756581     t=   585834.4
Qu     142861 E=     -409.5757129972 steps=  380 RMS= 0.92429E-03 Markov E=    -409.5756772     t=   585835.5
Qu     142862 E=     -391.8674207853 steps= 1025 RMS= 0.76744E-03 Markov E=    -409.5757130     t=   585839.3
Qu     142863 E=     -405.7935366892 steps=  808 RMS= 0.94378E-03 Markov E=    -409.5757130     t=   585842.1
Qu     142864 E=     -405.7943318173 steps=  636 RMS= 0.75161E-03 Markov E=    -409.5757130     t=   585844.3
Qu     142865 E=     -405.1942623397 steps=  492 RMS= 0.95689E-03 Markov E=    -409.5757130     t=   585845.7
Qu     142866 E=     -403.1183483343 steps=  529 RMS= 0.94501E-03 Markov E=    -409.5757130     t=   585847.4
Qu     142867 E=     -388.2821230969 steps=  757 RMS= 0.87638E-03 Markov E=    -409.5757130     t=   585850.1
Qu     142868 E=     -404.2300917438 steps=  893 RMS= 0.92166E-03 Markov E=    -409.5757130     t=   585853.4
Qu     142869 E=     -409.5757587386 steps=  662 RMS= 0.98898E-03 Markov E=    -409.5757130     t=   585855.7
Qu     142870 E=     -409.5757150743 steps=  447 RMS= 0.90679E-03 Markov E=    -409.5757587     t=   585857.0
Qu     142871 E=     2983.0619811018 steps= 1159 RMS= 0.69325E-03 Markov E=    -409.5757151     t=   585861.4
Qu     142872 E=     -409.5757010129 steps=  389 RMS= 0.87573E-03 Markov E=    -409.5757151     t=   585862.5
Qu     142873 E=     -400.7174719547 steps=  467 RMS= 0.76402E-03 Markov E=    -409.5757010     t=   585863.9
Qu     142874 E=     -409.5756705490 steps=  349 RMS= 0.78152E-03 Markov E=    -409.5757010     t=   585864.8
Qu     142875 E=     -394.4540357127 steps=  848 RMS= 0.82672E-03 Markov E=    -409.5756705     t=   585867.9
WARNING - Quench  142876  did not converge
Qu     142876 E=  1466568.8211779980 steps=10000 RMS= 0.33481     Markov E=    -409.5756705     t=   585913.9
Qu     142877 E=     -405.7915363130 steps=  552 RMS= 0.87450E-03 Markov E=    -409.5756705     t=   585915.7
Qu     142878 E=     -409.5756566640 steps=  372 RMS= 0.85784E-03 Markov E=    -409.5756705     t=   585916.7
Qu     142879 E=     3288.2968780170 steps=  863 RMS= 0.82274E-03 Markov E=    -409.5756567     t=   585919.8
Qu     142880 E=     -402.0463255852 steps=  559 RMS= 0.98531E-03 Markov E=    -409.5756567     t=   585921.6
Qu     142881 E=     -395.5163011430 steps=  475 RMS= 0.93935E-03 Markov E=    -409.5756567     t=   585922.9
Qu     142882 E=     -384.8626347372 steps=  764 RMS= 0.82694E-03 Markov E=    -409.5756567     t=   585925.7
Qu     142883 E=     -399.9821222973 steps=  954 RMS= 0.69745E-03 Markov E=    -409.5756567     t=   585929.1
Qu     142884 E=     -409.5756937775 steps=  431 RMS= 0.95748E-03 Markov E=    -409.5756567     t=   585930.4
Qu     142885 E=     -400.7174681987 steps=  505 RMS= 0.88600E-03 Markov E=    -409.5756938     t=   585931.9
Qu     142886 E=     -409.5756558708 steps=  605 RMS= 0.88358E-03 Markov E=    -409.5756938     t=   585934.0
Qu     142887 E=     -400.4126385169 steps=  536 RMS= 0.65347E-03 Markov E=    -409.5756559     t=   585935.7
Qu     142888 E=     -395.2810417549 steps=  549 RMS= 0.90355E-03 Markov E=    -409.5756559     t=   585937.4
Qu     142889 E=     -405.7915582731 steps=  492 RMS= 0.91403E-03 Markov E=    -409.5756559     t=   585938.9
Qu     142890 E=     -405.7915668030 steps=  425 RMS= 0.91875E-03 Markov E=    -409.5756559     t=   585940.2
Qu     142891 E=     -409.5756883960 steps=  385 RMS= 0.97554E-03 Markov E=    -409.5756559     t=   585941.2
Qu     142892 E=     -407.9011996289 steps=  465 RMS= 0.91384E-03 Markov E=    -409.5756884     t=   585942.6
Qu     142893 E=     -409.5757059438 steps=  406 RMS= 0.96801E-03 Markov E=    -409.5756884     t=   585943.7
Qu     142894 E=     -409.5756736650 steps=  329 RMS= 0.92464E-03 Markov E=    -409.5757059     t=   585944.6
Qu     142895 E=     -405.7915560707 steps=  410 RMS= 0.84515E-03 Markov E=    -409.5756737     t=   585945.8
Qu     142896 E=     -409.5757168213 steps=  529 RMS= 0.87419E-03 Markov E=    -409.5756737     t=   585947.4
WARNING - Quench  142897  did not converge
Qu     142897 E= 13598699.6157171500 steps=10000 RMS=  11.525     Markov E=    -409.5757168     t=   585995.3
Qu     142898 E=     -393.8764713589 steps=  621 RMS= 0.88842E-03 Markov E=    -409.5757168     t=   585997.3
Qu     142899 E=     -409.5757172202 steps=  683 RMS= 0.95511E-03 Markov E=    -409.5757168     t=   585999.7
Qu     142900 E=     -404.1081993887 steps=  398 RMS= 0.95767E-03 Markov E=    -409.5757172     t=   586000.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     142901 E=     -403.3338753555 steps=  450 RMS= 0.69696E-03 Markov E=    -409.5757172     t=   586002.2
Qu     142902 E=     -382.8617608706 steps=  612 RMS= 0.95638E-03 Markov E=    -409.5757172     t=   586004.2
Qu     142903 E=     -405.7915389894 steps=  434 RMS= 0.98421E-03 Markov E=    -409.5757172     t=   586005.5
Qu     142904 E=     -408.0699182655 steps=  378 RMS= 0.98550E-03 Markov E=    -409.5757172     t=   586006.5
WARNING - Quench  142905  did not converge
Qu     142905 E=  1687977.7098047780 steps=10000 RMS=  3.8401     Markov E=    -409.5757172     t=   586052.6
Qu     142906 E=     -405.7915638277 steps=  504 RMS= 0.91311E-03 Markov E=    -409.5757172     t=   586054.2
Qu     142907 E=     -401.6145337133 steps=  451 RMS= 0.94102E-03 Markov E=    -409.5757172     t=   586055.5
Qu     142908 E=     -400.2161338774 steps=  582 RMS= 0.90462E-03 Markov E=    -409.5757172     t=   586057.4
Qu     142909 E=     -409.5757169088 steps=  537 RMS= 0.94621E-03 Markov E=    -409.5757172     t=   586059.1
Qu     142910 E=     -401.6364348361 steps=  697 RMS= 0.95576E-03 Markov E=    -409.5757169     t=   586061.6
Qu     142911 E=     -399.1313464809 steps=  451 RMS= 0.85481E-03 Markov E=    -409.5757169     t=   586062.9
Qu     142912 E=     -377.4986536110 steps=  866 RMS= 0.80460E-03 Markov E=    -409.5757169     t=   586066.1
Qu     142913 E=     -405.9125716601 steps=  681 RMS= 0.89945E-03 Markov E=    -409.5757169     t=   586068.4
Qu     142914 E=     -405.9178978239 steps=  969 RMS= 0.65560E-03 Markov E=    -409.5757169     t=   586072.0
Qu     142915 E=     -405.7915355458 steps=  433 RMS= 0.89248E-03 Markov E=    -409.5757169     t=   586073.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142916  did not converge
Qu     142916 E=   374103.4392573701 steps= 7280 RMS= 0.29169E-01 Markov E=    -409.5757169     t=   586107.0
Qu     142917 E=     -386.7948171271 steps=  836 RMS= 0.86998E-03 Markov E=    -409.5757169     t=   586110.1
Qu     142918 E=     -396.2203690304 steps=  608 RMS= 0.87337E-03 Markov E=    -409.5757169     t=   586112.1
Qu     142919 E=     -409.5756814579 steps=  311 RMS= 0.95736E-03 Markov E=    -409.5757169     t=   586112.9
Qu     142920 E=     -396.9863514710 steps=  441 RMS= 0.94955E-03 Markov E=    -409.5756815     t=   586114.2
Qu     142921 E=     -405.9125726315 steps=  502 RMS= 0.72812E-03 Markov E=    -409.5756815     t=   586115.7
Qu     142922 E=     -376.1429317417 steps=  888 RMS= 0.96257E-03 Markov E=    -409.5756815     t=   586119.0
Qu     142923 E=     -400.9076545942 steps=  661 RMS= 0.92746E-03 Markov E=    -409.5756815     t=   586121.3
Qu     142924 E=     -398.9152118952 steps=  833 RMS= 0.69206E-03 Markov E=    -409.5756815     t=   586124.2
Qu     142925 E=     -403.1183459168 steps=  514 RMS= 0.97214E-03 Markov E=    -409.5756815     t=   586125.8
Qu     142926 E=     -405.7915259654 steps=  587 RMS= 0.90383E-03 Markov E=    -409.5756815     t=   586127.8
WARNING - Quench  142927  did not converge
Qu     142927 E=  1061135.0032265810 steps=10000 RMS=  1.5229     Markov E=    -409.5756815     t=   586173.3
Qu     142928 E=     -405.7916015649 steps=  614 RMS= 0.78709E-03 Markov E=    -409.5756815     t=   586175.4
Qu     142929 E=     -387.2187281752 steps=  774 RMS= 0.91178E-03 Markov E=    -409.5756815     t=   586178.1
Qu     142930 E=     -406.1343852599 steps=  465 RMS= 0.88337E-03 Markov E=    -409.5756815     t=   586179.5
Qu     142931 E=     -409.5757049687 steps=  396 RMS= 0.83999E-03 Markov E=    -409.5756815     t=   586180.6
Qu     142932 E=     -391.4911149853 steps=  692 RMS= 0.96595E-03 Markov E=    -409.5757050     t=   586183.0
Qu     142933 E=     -401.9380106956 steps=  392 RMS= 0.95266E-03 Markov E=    -409.5757050     t=   586184.1
Qu     142934 E=     -397.3314571904 steps=  754 RMS= 0.88222E-03 Markov E=    -409.5757050     t=   586186.8
Qu     142935 E=     -409.5756818387 steps=  364 RMS= 0.99394E-03 Markov E=    -409.5757050     t=   586187.7
Qu     142936 E=     -394.4865607234 steps=  591 RMS= 0.78810E-03 Markov E=    -409.5756818     t=   586189.7
Qu     142937 E=     -388.2496375432 steps=  964 RMS= 0.71943E-03 Markov E=    -409.5756818     t=   586193.3
Qu     142938 E=     -409.5756830814 steps=  372 RMS= 0.94632E-03 Markov E=    -409.5756818     t=   586194.3
Qu     142939 E=     -409.5757145296 steps=  376 RMS= 0.87411E-03 Markov E=    -409.5756831     t=   586195.3
Qu     142940 E=     -409.5756506614 steps=  342 RMS= 0.91400E-03 Markov E=    -409.5757145     t=   586196.2
Qu     142941 E=     -389.8617732097 steps=  479 RMS= 0.93174E-03 Markov E=    -409.5756507     t=   586197.7
Qu     142942 E=     -384.0954328104 steps=  412 RMS= 0.98718E-03 Markov E=    -409.5756507     t=   586198.8
Qu     142943 E=     -405.7915655488 steps=  507 RMS= 0.90995E-03 Markov E=    -409.5756507     t=   586200.4
Qu     142944 E=     -405.7878793499 steps=  719 RMS= 0.87872E-03 Markov E=    -409.5756507     t=   586202.9
Qu     142945 E=     -409.5756934953 steps=  369 RMS= 0.90625E-03 Markov E=    -409.5756507     t=   586203.9
Qu     142946 E=     -400.3491998545 steps=  723 RMS= 0.87486E-03 Markov E=    -409.5756935     t=   586206.5
Qu     142947 E=     -410.6263519948 steps=  418 RMS= 0.99302E-03 Markov E=    -409.5756935     t=   586207.7
Qu     142948 E=     -405.5302312394 steps=  485 RMS= 0.84475E-03 Markov E=    -410.6263520     t=   586209.1
Qu     142949 E=     2991.7436183774 steps=  712 RMS= 0.75334E-03 Markov E=    -410.6263520     t=   586211.6
Qu     142950 E=     -394.3750306330 steps=  395 RMS= 0.70045E-03 Markov E=    -410.6263520     t=   586212.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     142951 E=     -405.5301791421 steps=  600 RMS= 0.80191E-03 Markov E=    -410.6263520     t=   586214.6
Qu     142952 E=     -395.2944313142 steps=  402 RMS= 0.85336E-03 Markov E=    -410.6263520     t=   586215.7
Qu     142953 E=     -390.4159356667 steps=  486 RMS= 0.97076E-03 Markov E=    -410.6263520     t=   586217.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142954  did not converge
Qu     142954 E=   560357.3670460730 steps= 6732 RMS= 0.10385E-01 Markov E=    -410.6263520     t=   586247.7
Qu     142955 E=     -405.5302437652 steps=  594 RMS= 0.96249E-03 Markov E=    -410.6263520     t=   586249.6
Qu     142956 E=     -410.0759853093 steps=  480 RMS= 0.94768E-03 Markov E=    -410.6263520     t=   586251.1
Qu     142957 E=     -405.4272628800 steps=  491 RMS= 0.96194E-03 Markov E=    -410.0759853     t=   586252.6
Qu     142958 E=     -410.0759815135 steps=  531 RMS= 0.97432E-03 Markov E=    -410.0759853     t=   586254.3
Qu     142959 E=     -410.0759203152 steps=  309 RMS= 0.91348E-03 Markov E=    -410.0759815     t=   586255.1
Qu     142960 E=     2977.5867916024 steps=  920 RMS= 0.52035E-03 Markov E=    -410.0759203     t=   586258.4
Qu     142961 E=     -410.0759730558 steps=  325 RMS= 0.90869E-03 Markov E=    -410.0759203     t=   586259.2
Qu     142962 E=     -404.1643881467 steps=  639 RMS= 0.87320E-03 Markov E=    -410.0759731     t=   586261.5
Qu     142963 E=     -405.4272949187 steps=  430 RMS= 0.84294E-03 Markov E=    -410.0759731     t=   586262.7
Qu     142964 E=     -410.0759749579 steps=  456 RMS= 0.76015E-03 Markov E=    -405.4272949     t=   586264.1
Qu     142965 E=     -403.3338801052 steps=  456 RMS= 0.80811E-03 Markov E=    -410.0759750     t=   586265.4
Qu     142966 E=     -381.6147877730 steps=  885 RMS= 0.51894E-03 Markov E=    -410.0759750     t=   586268.6
Qu     142967 E=     -410.0759550764 steps=  332 RMS= 0.99298E-03 Markov E=    -410.0759750     t=   586269.5
Qu     142968 E=     -405.5302221482 steps=  687 RMS= 0.87400E-03 Markov E=    -410.0759551     t=   586271.9
Qu     142969 E=     -410.0759389382 steps=  309 RMS= 0.82115E-03 Markov E=    -410.0759551     t=   586272.7
Qu     142970 E=     -390.0799605375 steps=  621 RMS= 0.94385E-03 Markov E=    -410.0759389     t=   586274.8
Qu     142971 E=     -410.0760070044 steps=  618 RMS= 0.92614E-03 Markov E=    -410.0759389     t=   586276.8
Qu     142972 E=     -389.0676430335 steps=  496 RMS= 0.95446E-03 Markov E=    -410.0760070     t=   586278.3
Qu     142973 E=     -410.0759224375 steps=  342 RMS= 0.92753E-03 Markov E=    -410.0760070     t=   586279.2
Qu     142974 E=     -399.5185583794 steps=  376 RMS= 0.71435E-03 Markov E=    -410.0759224     t=   586280.3
Qu     142975 E=     -383.6997460178 steps=  517 RMS= 0.60300E-03 Markov E=    -410.0759224     t=   586281.9
Qu     142976 E=     -405.4384021310 steps=  630 RMS= 0.95570E-03 Markov E=    -410.0759224     t=   586284.0
Qu     142977 E=     -388.8998194530 steps= 1048 RMS= 0.82471E-03 Markov E=    -410.0759224     t=   586288.0
Qu     142978 E=     -409.2186414214 steps=  741 RMS= 0.99324E-03 Markov E=    -410.0759224     t=   586290.5
Qu     142979 E=     -405.5301138713 steps=  698 RMS= 0.89091E-03 Markov E=    -410.0759224     t=   586292.9
Qu     142980 E=     -410.0759757612 steps=  460 RMS= 0.90737E-03 Markov E=    -410.0759224     t=   586294.3
Qu     142981 E=     -402.3074330299 steps=  499 RMS= 0.77288E-03 Markov E=    -410.0759758     t=   586295.8
Qu     142982 E=     -390.4672882176 steps=  928 RMS= 0.84155E-03 Markov E=    -410.0759758     t=   586299.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142983  did not converge
Qu     142983 E=     -396.6946100278 steps=  985 RMS= 0.10252E-01 Markov E=    -410.0759758     t=   586303.0
Qu     142984 E=     -408.2715992826 steps=  595 RMS= 0.89909E-03 Markov E=    -410.0759758     t=   586305.0
Qu     142985 E=     -405.4273252065 steps=  407 RMS= 0.90167E-03 Markov E=    -410.0759758     t=   586306.1
WARNING - Quench  142986  did not converge
Qu     142986 E=  1029140.3714379790 steps=10000 RMS= 0.91744     Markov E=    -410.0759758     t=   586352.4
Qu     142987 E=     -405.4383979471 steps=  592 RMS= 0.76160E-03 Markov E=    -410.0759758     t=   586354.3
Qu     142988 E=     -405.4311655804 steps=  855 RMS= 0.47995E-03 Markov E=    -410.0759758     t=   586357.4
Qu     142989 E=     -405.5302088677 steps=  654 RMS= 0.80897E-03 Markov E=    -410.0759758     t=   586359.6
Qu     142990 E=     -410.6263654775 steps=  450 RMS= 0.96269E-03 Markov E=    -405.5302089     t=   586360.9
Qu     142991 E=     -405.5302561930 steps=  520 RMS= 0.94357E-03 Markov E=    -410.6263655     t=   586362.5
Qu     142992 E=     -390.2560219540 steps=  852 RMS= 0.80253E-03 Markov E=    -410.6263655     t=   586365.7
Qu     142993 E=     -410.1783190344 steps=  362 RMS= 0.95479E-03 Markov E=    -410.6263655     t=   586366.6
Qu     142994 E=     -410.1782897595 steps=  312 RMS= 0.95237E-03 Markov E=    -410.1783190     t=   586367.4
Qu     142995 E=     -400.1616710581 steps=  464 RMS= 0.92907E-03 Markov E=    -410.1782898     t=   586368.8
Qu     142996 E=     -410.1783040691 steps=  349 RMS= 0.98180E-03 Markov E=    -410.1782898     t=   586369.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  142997  did not converge
Qu     142997 E=     -405.9130898468 steps=  981 RMS= 0.15370E-02 Markov E=    -410.1783041     t=   586373.6
Qu     142998 E=     -389.5440570567 steps=  652 RMS= 0.73750E-03 Markov E=    -410.1783041     t=   586375.7
Qu     142999 E=     -410.1783532525 steps=  351 RMS= 0.81931E-03 Markov E=    -410.1783041     t=   586376.7
Qu     143000 E=     3292.9669155935 steps=  925 RMS= 0.61317E-03 Markov E=    -410.1783533     t=   586380.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     143001 E=     -405.9143239336 steps=  504 RMS= 0.94016E-03 Markov E=    -410.1783533     t=   586381.7
Qu     143002 E=     -397.0879338615 steps=  713 RMS= 0.87138E-03 Markov E=    -410.1783533     t=   586384.2
Qu     143003 E=     -410.1783488879 steps=  311 RMS= 0.97661E-03 Markov E=    -410.1783533     t=   586385.0
Qu     143004 E=     -410.1783392479 steps=  330 RMS= 0.91855E-03 Markov E=    -410.1783489     t=   586385.9
Qu     143005 E=     -389.6484927403 steps=  592 RMS= 0.92270E-03 Markov E=    -410.1783392     t=   586387.8
Qu     143006 E=     -405.9125938393 steps=  513 RMS= 0.91878E-03 Markov E=    -410.1783392     t=   586389.4
Qu     143007 E=     -397.0879288209 steps=  413 RMS= 0.91753E-03 Markov E=    -410.1783392     t=   586390.6
Qu     143008 E=     -410.6263746884 steps=  487 RMS= 0.86594E-03 Markov E=    -410.1783392     t=   586392.1
Qu     143009 E=     -390.7845178540 steps=  758 RMS= 0.86866E-03 Markov E=    -410.6263747     t=   586394.8
Qu     143010 E=     -410.6263587838 steps=  306 RMS= 0.99688E-03 Markov E=    -410.6263747     t=   586395.6
Qu     143011 E=     -400.9175454290 steps=  809 RMS= 0.58438E-03 Markov E=    -410.6263588     t=   586398.5
Qu     143012 E=     -410.6263715084 steps=  395 RMS= 0.68011E-03 Markov E=    -410.6263588     t=   586399.6
Qu     143013 E=     -410.6263437604 steps=  459 RMS= 0.97260E-03 Markov E=    -410.6263715     t=   586401.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143014  did not converge
Qu     143014 E=   374103.2192852899 steps= 7230 RMS= 0.14505E-01 Markov E=    -410.6263438     t=   586434.7
Qu     143015 E=     -410.6263185624 steps=  389 RMS= 0.94991E-03 Markov E=    -410.6263438     t=   586435.8
Qu     143016 E=     -396.3616399468 steps=  509 RMS= 0.59605E-03 Markov E=    -410.6263186     t=   586437.4
Qu     143017 E=     -410.6263729596 steps=  472 RMS= 0.84232E-03 Markov E=    -410.6263186     t=   586438.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143018  did not converge
Qu     143018 E=   563063.6836628227 steps= 4729 RMS= 0.60658E-02 Markov E=    -410.6263730     t=   586460.5
Qu     143019 E=     -410.6263548009 steps=  617 RMS= 0.91973E-03 Markov E=    -410.6263730     t=   586462.6
Qu     143020 E=     -410.6263494943 steps=  297 RMS= 0.90936E-03 Markov E=    -410.6263548     t=   586463.3
Qu     143021 E=     -410.6263409994 steps=  480 RMS= 0.75252E-03 Markov E=    -410.6263495     t=   586464.8
Qu     143022 E=     -405.5302359123 steps=  465 RMS= 0.90403E-03 Markov E=    -410.6263410     t=   586466.1
Qu     143023 E=     -410.6263075907 steps=  471 RMS= 0.99888E-03 Markov E=    -410.6263410     t=   586467.6
Qu     143024 E=     -400.5626789445 steps=  809 RMS= 0.81882E-03 Markov E=    -410.6263076     t=   586470.5
Qu     143025 E=     -389.3144261316 steps=  979 RMS= 0.66302E-03 Markov E=    -410.6263076     t=   586474.2
Qu     143026 E=     -410.6263086207 steps=  336 RMS= 0.89997E-03 Markov E=    -410.6263076     t=   586475.0
Qu     143027 E=     -396.7188291991 steps=  608 RMS= 0.90528E-03 Markov E=    -410.6263086     t=   586477.1
Qu     143028 E=     -403.4126871628 steps=  666 RMS= 0.76648E-03 Markov E=    -410.6263086     t=   586479.4
Qu     143029 E=     -389.7659298982 steps=  751 RMS= 0.83817E-03 Markov E=    -410.6263086     t=   586482.0
Qu     143030 E=     -399.8275579374 steps=  534 RMS= 0.95838E-03 Markov E=    -410.6263086     t=   586483.7
Qu     143031 E=     -410.6263477165 steps=  325 RMS= 0.83522E-03 Markov E=    -410.6263086     t=   586484.5
Qu     143032 E=     -410.6263617066 steps=  364 RMS= 0.84808E-03 Markov E=    -410.6263477     t=   586485.5
Qu     143033 E=     -405.5302622141 steps=  479 RMS= 0.86421E-03 Markov E=    -410.6263617     t=   586487.0
Qu     143034 E=     -405.5302716083 steps=  732 RMS= 0.78401E-03 Markov E=    -410.6263617     t=   586489.5
Qu     143035 E=     -403.1660333206 steps=  409 RMS= 0.91900E-03 Markov E=    -410.6263617     t=   586490.7
Qu     143036 E=     -405.5302377566 steps=  396 RMS= 0.91861E-03 Markov E=    -410.6263617     t=   586491.8
Qu     143037 E=     -408.3603582131 steps=  428 RMS= 0.95660E-03 Markov E=    -410.6263617     t=   586493.0
Qu     143038 E=     -405.5302781550 steps= 1148 RMS= 0.48713E-03 Markov E=    -410.6263617     t=   586497.3
WARNING - Quench  143039  did not converge
Qu     143039 E=   557877.6008815415 steps=10000 RMS= 0.10177     Markov E=    -410.6263617     t=   586543.6
Qu     143040 E=     -405.5302356205 steps=  413 RMS= 0.99190E-03 Markov E=    -410.6263617     t=   586544.8
Qu     143041 E=     -410.6263739211 steps=  386 RMS= 0.78131E-03 Markov E=    -410.6263617     t=   586545.8
Qu     143042 E=     -405.5302576486 steps=  493 RMS= 0.80211E-03 Markov E=    -410.6263739     t=   586547.3
Qu     143043 E=     -410.6263339310 steps=  635 RMS= 0.96741E-03 Markov E=    -410.6263739     t=   586549.5
Qu     143044 E=     -402.1665292173 steps=  486 RMS= 0.71367E-03 Markov E=    -410.6263339     t=   586551.0
Qu     143045 E=     -392.8336801486 steps=  551 RMS= 0.95249E-03 Markov E=    -410.6263339     t=   586552.7
Qu     143046 E=     -410.6263561950 steps=  493 RMS= 0.95508E-03 Markov E=    -410.6263339     t=   586554.2
Qu     143047 E=     -405.5489685910 steps=  850 RMS= 0.93755E-03 Markov E=    -410.6263562     t=   586557.3
Qu     143048 E=     -390.5321655596 steps=  667 RMS= 0.91525E-03 Markov E=    -410.6263562     t=   586559.5
Qu     143049 E=     -410.6263533279 steps=  318 RMS= 0.91014E-03 Markov E=    -410.6263562     t=   586560.3
Qu     143050 E=     -392.4674265912 steps=  784 RMS= 0.35792E-03 Markov E=    -410.6263533     t=   586563.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     143051 E=     -405.5302303741 steps=  524 RMS= 0.88197E-03 Markov E=    -410.6263533     t=   586564.7
WARNING - Quench  143052  did not converge
Qu     143052 E=   940720.8410597108 steps=10000 RMS= 0.60650E-01 Markov E=    -410.6263533     t=   586611.2
Qu     143053 E=     -410.6263767915 steps=  371 RMS= 0.96274E-03 Markov E=    -410.6263533     t=   586612.2
Qu     143054 E=     -410.6263723495 steps=  375 RMS= 0.70971E-03 Markov E=    -410.6263768     t=   586613.3
Qu     143055 E=     -374.0682256823 steps=  656 RMS= 0.70733E-03 Markov E=    -410.6263723     t=   586615.5
Qu     143056 E=     -410.6263618860 steps=  341 RMS= 0.97414E-03 Markov E=    -410.6263723     t=   586616.4
Qu     143057 E=     -405.5302432733 steps=  449 RMS= 0.81043E-03 Markov E=    -410.6263619     t=   586617.7
Qu     143058 E=     -410.6263637929 steps=  398 RMS= 0.96822E-03 Markov E=    -410.6263619     t=   586618.8
Qu     143059 E=     -410.6263287519 steps=  321 RMS= 0.79358E-03 Markov E=    -410.6263638     t=   586619.6
Qu     143060 E=     -397.7662347209 steps=  551 RMS= 0.72774E-03 Markov E=    -410.6263288     t=   586621.4
Qu     143061 E=     -410.6263390571 steps=  317 RMS= 0.90094E-03 Markov E=    -410.6263288     t=   586622.2
Qu     143062 E=     -410.6263823620 steps=  329 RMS= 0.64977E-03 Markov E=    -410.6263391     t=   586623.0
Qu     143063 E=     -396.0746394207 steps=  741 RMS= 0.73547E-03 Markov E=    -410.6263824     t=   586625.7
Qu     143064 E=     -405.5304107799 steps=  785 RMS= 0.92306E-03 Markov E=    -410.6263824     t=   586628.4
Qu     143065 E=     -410.6263091536 steps=  310 RMS= 0.93626E-03 Markov E=    -410.6263824     t=   586629.2
Qu     143066 E=     -410.6263484077 steps=  380 RMS= 0.91238E-03 Markov E=    -410.6263092     t=   586630.3
Qu     143067 E=     -401.0512701456 steps=  434 RMS= 0.92179E-03 Markov E=    -410.6263484     t=   586631.5
Qu     143068 E=     -405.5302343313 steps=  430 RMS= 0.86173E-03 Markov E=    -410.6263484     t=   586632.7
Qu     143069 E=     -410.6263265920 steps=  334 RMS= 0.90606E-03 Markov E=    -410.6263484     t=   586633.6
Qu     143070 E=     -410.6263618530 steps=  414 RMS= 0.95559E-03 Markov E=    -410.6263266     t=   586634.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143071  did not converge
Qu     143071 E=   148500.8662828331 steps=  166 RMS=  125.66     Markov E=    -410.6263619     t=   586636.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle83.998 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     143072 E=     -397.7590166949 steps=  466 RMS= 0.89187E-03 Markov E=    -410.6263619     t=   586637.4
Qu     143073 E=     -405.5302598335 steps=  449 RMS= 0.95008E-03 Markov E=    -410.6263619     t=   586638.8
Qu     143074 E=     -405.5423987810 steps=  858 RMS= 0.50705E-03 Markov E=    -410.6263619     t=   586641.9
Qu     143075 E=     -402.1450402458 steps= 1066 RMS= 0.74371E-03 Markov E=    -410.6263619     t=   586645.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143076  did not converge
Qu     143076 E=   389052.4210373637 steps= 8519 RMS= 0.69377E-02 Markov E=    -410.6263619     t=   586685.1
Qu     143077 E=     -396.7506608972 steps=  640 RMS= 0.83597E-03 Markov E=    -410.6263619     t=   586687.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143078  did not converge
Qu     143078 E=     -410.6695956678 steps=  989 RMS= 0.52956E-02 Markov E=    -410.6263619     t=   586691.0
Qu     143079 E=     -396.3616164986 steps=  453 RMS= 0.95038E-03 Markov E=    -410.6695957     t=   586692.3
Qu     143080 E=     -400.9076770054 steps=  582 RMS= 0.84581E-03 Markov E=    -410.6695957     t=   586694.3
Qu     143081 E=     -405.5302436420 steps=  406 RMS= 0.92562E-03 Markov E=    -410.6695957     t=   586695.4
Qu     143082 E=     -401.0036550642 steps=  557 RMS= 0.81482E-03 Markov E=    -410.6695957     t=   586697.2
Qu     143083 E=     -394.8750904438 steps=  657 RMS= 0.95845E-03 Markov E=    -410.6695957     t=   586699.4
Qu     143084 E=     -410.6263563959 steps=  294 RMS= 0.99741E-03 Markov E=    -410.6695957     t=   586700.2
Qu     143085 E=     -404.6568545062 steps=  825 RMS= 0.96024E-03 Markov E=    -410.6263564     t=   586703.2
Qu     143086 E=     -405.5302651502 steps=  412 RMS= 0.79007E-03 Markov E=    -410.6263564     t=   586704.4
Qu     143087 E=     -405.5302381158 steps=  430 RMS= 0.97782E-03 Markov E=    -410.6263564     t=   586705.6
Qu     143088 E=     -405.5302627283 steps=  420 RMS= 0.93869E-03 Markov E=    -410.6263564     t=   586706.8
Qu     143089 E=     -410.6263671940 steps=  732 RMS= 0.67121E-03 Markov E=    -410.6263564     t=   586709.4
Qu     143090 E=     -397.3314818648 steps=  637 RMS= 0.58779E-03 Markov E=    -410.6263672     t=   586711.5
Qu     143091 E=     -397.7661937385 steps=  530 RMS= 0.97266E-03 Markov E=    -410.6263672     t=   586713.2
Qu     143092 E=     -379.1667479899 steps=  720 RMS= 0.84631E-03 Markov E=    -410.6263672     t=   586715.6
Qu     143093 E=     -398.8789612773 steps=  492 RMS= 0.92772E-03 Markov E=    -410.6263672     t=   586717.1
Qu     143094 E=     -410.0759274804 steps=  384 RMS= 0.79431E-03 Markov E=    -410.6263672     t=   586718.2
Qu     143095 E=     -405.4383944491 steps=  681 RMS= 0.91021E-03 Markov E=    -410.0759275     t=   586720.6
Qu     143096 E=     -410.0759592630 steps=  367 RMS= 0.75834E-03 Markov E=    -410.0759275     t=   586721.6
Qu     143097 E=     -410.0759746053 steps=  440 RMS= 0.65304E-03 Markov E=    -410.0759593     t=   586722.8
Qu     143098 E=     -410.0759549375 steps=  335 RMS= 0.85674E-03 Markov E=    -410.0759746     t=   586723.7
WARNING - Quench  143099  did not converge
Qu     143099 E=   940719.9424114483 steps=10000 RMS=  1.7171     Markov E=    -410.0759549     t=   586769.6
Qu     143100 E=     -410.0759687644 steps=  390 RMS= 0.93817E-03 Markov E=    -410.0759549     t=   586770.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     143101 E=     -381.9978266933 steps=  522 RMS= 0.92703E-03 Markov E=    -410.0759688     t=   586772.3
Qu     143102 E=     -410.0759747436 steps=  350 RMS= 0.88345E-03 Markov E=    -410.0759688     t=   586773.3
Qu     143103 E=     -397.2335684510 steps=  459 RMS= 0.91733E-03 Markov E=    -410.0759747     t=   586774.6
Qu     143104 E=     -405.4273091480 steps=  506 RMS= 0.97844E-03 Markov E=    -410.0759747     t=   586776.2
Qu     143105 E=     -409.6233189733 steps=  943 RMS= 0.69388E-03 Markov E=    -410.0759747     t=   586779.5
Qu     143106 E=     -406.0770604511 steps=  388 RMS= 0.97132E-03 Markov E=    -410.0759747     t=   586780.6
Qu     143107 E=     -383.9260075742 steps=  639 RMS= 0.95632E-03 Markov E=    -410.0759747     t=   586782.7
Qu     143108 E=     -400.8711225999 steps=  706 RMS= 0.99195E-03 Markov E=    -410.0759747     t=   586785.2
Qu     143109 E=     -410.0759696870 steps=  387 RMS= 0.80667E-03 Markov E=    -410.0759747     t=   586786.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143110  did not converge
Qu     143110 E=   557869.0479129828 steps= 4620 RMS= 0.33731E-01 Markov E=    -410.0759697     t=   586807.3
Qu     143111 E=     -400.9808038569 steps=  443 RMS= 0.79618E-03 Markov E=    -410.0759697     t=   586808.6
Qu     143112 E=     -405.5301363524 steps=  619 RMS= 0.98843E-03 Markov E=    -410.0759697     t=   586810.7
Qu     143113 E=     -401.3650848461 steps=  485 RMS= 0.96576E-03 Markov E=    -410.0759697     t=   586812.1
Qu     143114 E=     -405.5298768791 steps=  824 RMS= 0.97398E-03 Markov E=    -410.0759697     t=   586815.1
Qu     143115 E=     -410.0759680440 steps=  400 RMS= 0.93521E-03 Markov E=    -410.0759697     t=   586816.2
Qu     143116 E=     -410.0759465509 steps=  359 RMS= 0.92428E-03 Markov E=    -410.0759680     t=   586817.1
Qu     143117 E=     -399.7501208362 steps=  349 RMS= 0.89294E-03 Markov E=    -410.0759466     t=   586818.1
Qu     143118 E=     -395.1836772510 steps=  355 RMS= 0.99328E-03 Markov E=    -410.0759466     t=   586819.0
Qu     143119 E=     -405.5315466067 steps=  780 RMS= 0.86229E-03 Markov E=    -410.0759466     t=   586821.7
Qu     143120 E=     -389.2876473304 steps=  929 RMS= 0.97257E-03 Markov E=    -410.0759466     t=   586825.3
Qu     143121 E=     -405.4273279936 steps=  542 RMS= 0.98669E-03 Markov E=    -410.0759466     t=   586827.0
Qu     143122 E=     -410.0759571730 steps=  488 RMS= 0.93322E-03 Markov E=    -410.0759466     t=   586828.5
Qu     143123 E=     -405.4273308861 steps=  446 RMS= 0.89422E-03 Markov E=    -410.0759572     t=   586829.8
Qu     143124 E=     -387.1687286858 steps=  713 RMS= 0.80620E-03 Markov E=    -410.0759572     t=   586832.3
Qu     143125 E=     -410.0759368407 steps=  361 RMS= 0.92394E-03 Markov E=    -410.0759572     t=   586833.3
Qu     143126 E=     -390.4633917201 steps=  408 RMS= 0.98035E-03 Markov E=    -410.0759368     t=   586834.4
Qu     143127 E=     -389.7943256412 steps=  403 RMS= 0.99077E-03 Markov E=    -410.0759368     t=   586835.6
Qu     143128 E=     -395.2801640227 steps=  750 RMS= 0.86028E-03 Markov E=    -410.0759368     t=   586838.3
Qu     143129 E=     -410.0759684027 steps=  428 RMS= 0.94860E-03 Markov E=    -410.0759368     t=   586839.5
Qu     143130 E=     -405.5336134927 steps=  685 RMS= 0.97849E-03 Markov E=    -410.0759684     t=   586841.8
Qu     143131 E=     -397.6000281121 steps=  458 RMS= 0.90387E-03 Markov E=    -410.0759684     t=   586843.2
Qu     143132 E=     -388.0120066228 steps=  702 RMS= 0.87974E-03 Markov E=    -410.0759684     t=   586845.5
Qu     143133 E=     -405.4278060641 steps=  537 RMS= 0.97293E-03 Markov E=    -410.0759684     t=   586847.2
Qu     143134 E=     -405.5303761975 steps=  729 RMS= 0.94364E-03 Markov E=    -410.0759684     t=   586849.8
Qu     143135 E=     -397.5773527057 steps=  606 RMS= 0.93715E-03 Markov E=    -410.0759684     t=   586851.8
Qu     143136 E=     -410.0759377187 steps=  380 RMS= 0.81982E-03 Markov E=    -410.0759684     t=   586852.8
Qu     143137 E=     2942.0072060401 steps=  959 RMS= 0.98760E-03 Markov E=    -410.0759377     t=   586856.2
Qu     143138 E=     -405.4911391820 steps=  797 RMS= 0.81178E-03 Markov E=    -410.0759377     t=   586859.1
Qu     143139 E=     -406.1343670808 steps=  523 RMS= 0.98694E-03 Markov E=    -410.0759377     t=   586860.7
Qu     143140 E=     -409.5757036606 steps=  689 RMS= 0.93073E-03 Markov E=    -410.0759377     t=   586863.1
Qu     143141 E=     -405.4273129682 steps=  622 RMS= 0.87578E-03 Markov E=    -410.0759377     t=   586865.2
Qu     143142 E=     -410.6263438964 steps=  394 RMS= 0.87218E-03 Markov E=    -410.0759377     t=   586866.3
Qu     143143 E=     -410.6263548944 steps=  340 RMS= 0.93893E-03 Markov E=    -410.6263439     t=   586867.2
Qu     143144 E=     -410.6263647545 steps=  439 RMS= 0.79493E-03 Markov E=    -410.6263549     t=   586868.4
Qu     143145 E=     -410.6263402956 steps=  498 RMS= 0.99478E-03 Markov E=    -410.6263648     t=   586869.9
Qu     143146 E=     -405.5302483107 steps=  733 RMS= 0.88198E-03 Markov E=    -410.6263403     t=   586872.5
Qu     143147 E=     -396.7506338979 steps=  544 RMS= 0.88882E-03 Markov E=    -410.6263403     t=   586874.2
Qu     143148 E=     2928.7379866431 steps=  696 RMS= 0.97290E-03 Markov E=    -410.6263403     t=   586876.6
Qu     143149 E=     -390.6833320413 steps=  735 RMS= 0.92225E-03 Markov E=    -410.6263403     t=   586879.2
Qu     143150 E=     -406.4761022469 steps=  465 RMS= 0.92961E-03 Markov E=    -410.6263403     t=   586880.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     143151 E=     -410.6263629721 steps=  357 RMS= 0.77067E-03 Markov E=    -410.6263403     t=   586881.6
Qu     143152 E=     -387.4289006030 steps= 1097 RMS= 0.75493E-03 Markov E=    -410.6263630     t=   586885.8
Qu     143153 E=     -405.5302345440 steps=  506 RMS= 0.91257E-03 Markov E=    -410.6263630     t=   586887.4
Qu     143154 E=     -405.5302366285 steps=  415 RMS= 0.96948E-03 Markov E=    -410.6263630     t=   586888.5
Qu     143155 E=     -393.7301426052 steps=  801 RMS= 0.99695E-03 Markov E=    -410.6263630     t=   586891.4
Qu     143156 E=     -405.5302574887 steps=  437 RMS= 0.87222E-03 Markov E=    -410.6263630     t=   586892.7
Qu     143157 E=     -405.5302610561 steps=  480 RMS= 0.93610E-03 Markov E=    -410.6263630     t=   586894.1
Qu     143158 E=     -397.6531949513 steps=  530 RMS= 0.77798E-03 Markov E=    -410.6263630     t=   586895.9
Qu     143159 E=     -410.6263548613 steps=  384 RMS= 0.86607E-03 Markov E=    -410.6263630     t=   586896.9
Qu     143160 E=     -410.6263583636 steps=  359 RMS= 0.68296E-03 Markov E=    -410.6263549     t=   586897.9
Qu     143161 E=     -410.6263681018 steps=  330 RMS= 0.69512E-03 Markov E=    -410.6263584     t=   586898.7
Qu     143162 E=     -405.5302394309 steps=  391 RMS= 0.70833E-03 Markov E=    -410.6263681     t=   586899.8
Qu     143163 E=     -405.5302451320 steps=  441 RMS= 0.97449E-03 Markov E=    -410.6263681     t=   586901.1
Qu     143164 E=     -410.6263560874 steps=  353 RMS= 0.96189E-03 Markov E=    -410.6263681     t=   586902.2
Qu     143165 E=     -410.6263485127 steps=  323 RMS= 0.82341E-03 Markov E=    -410.6263561     t=   586903.0
Qu     143166 E=     -408.3604009031 steps=  637 RMS= 0.87959E-03 Markov E=    -410.6263485     t=   586905.1
Qu     143167 E=     -410.6263542480 steps=  297 RMS= 0.76920E-03 Markov E=    -410.6263485     t=   586905.9
Qu     143168 E=     -405.5302439959 steps=  429 RMS= 0.98153E-03 Markov E=    -410.6263542     t=   586907.1
Qu     143169 E=     -410.6263678153 steps=  329 RMS= 0.82989E-03 Markov E=    -410.6263542     t=   586908.0
Qu     143170 E=     -405.5302382873 steps=  431 RMS= 0.97802E-03 Markov E=    -410.6263678     t=   586909.3
Qu     143171 E=     -401.1308735604 steps=  558 RMS= 0.98616E-03 Markov E=    -410.6263678     t=   586911.0
Qu     143172 E=     -396.7506375258 steps=  421 RMS= 0.86479E-03 Markov E=    -410.6263678     t=   586912.2
Qu     143173 E=     -410.6263343036 steps=  324 RMS= 0.94106E-03 Markov E=    -410.6263678     t=   586913.1
Qu     143174 E=     -410.6263563099 steps=  307 RMS= 0.92149E-03 Markov E=    -410.6263343     t=   586913.9
Qu     143175 E=     -410.0759541380 steps=  492 RMS= 0.95897E-03 Markov E=    -410.6263563     t=   586915.4
Qu     143176 E=     -410.6263222159 steps=  331 RMS= 0.92133E-03 Markov E=    -410.6263563     t=   586916.2
Qu     143177 E=     -405.5302587366 steps=  671 RMS= 0.51648E-03 Markov E=    -410.6263222     t=   586918.5
Qu     143178 E=     -399.8304428962 steps=  642 RMS= 0.69157E-03 Markov E=    -410.6263222     t=   586920.7
Qu     143179 E=     -410.6263650035 steps=  417 RMS= 0.97801E-03 Markov E=    -410.6263222     t=   586921.9
Qu     143180 E=     -390.2653987881 steps=  754 RMS= 0.79038E-03 Markov E=    -410.6263650     t=   586924.5
Qu     143181 E=     -405.5302436547 steps=  406 RMS= 0.80513E-03 Markov E=    -410.6263650     t=   586925.7
Qu     143182 E=     -410.6263646105 steps=  429 RMS= 0.96496E-03 Markov E=    -410.6263650     t=   586926.9
Qu     143183 E=     -400.9175353294 steps=  751 RMS= 0.58330E-03 Markov E=    -410.6263646     t=   586929.5
Qu     143184 E=     -405.5302415247 steps=  433 RMS= 0.86219E-03 Markov E=    -410.6263646     t=   586930.8
Qu     143185 E=     -410.6263322982 steps=  330 RMS= 0.91088E-03 Markov E=    -410.6263646     t=   586931.7
Qu     143186 E=     -400.9077228612 steps=  659 RMS= 0.79752E-03 Markov E=    -410.6263323     t=   586933.9
Qu     143187 E=     -388.2931901591 steps=  878 RMS= 0.75685E-03 Markov E=    -410.6263323     t=   586937.1
Qu     143188 E=     -410.6263718987 steps=  422 RMS= 0.99768E-03 Markov E=    -410.6263323     t=   586938.3
Qu     143189 E=     -405.5302061948 steps=  443 RMS= 0.99325E-03 Markov E=    -410.6263719     t=   586939.6
Qu     143190 E=     -410.6263541067 steps=  435 RMS= 0.95686E-03 Markov E=    -410.6263719     t=   586940.9
Qu     143191 E=     -399.9828847195 steps=  701 RMS= 0.79869E-03 Markov E=    -410.6263541     t=   586943.3
Qu     143192 E=     -394.0892698817 steps=  507 RMS= 0.94732E-03 Markov E=    -410.6263541     t=   586944.8
Qu     143193 E=     -405.5302559013 steps=  409 RMS= 0.86692E-03 Markov E=    -410.6263541     t=   586946.0
Qu     143194 E=     -410.6263598144 steps=  380 RMS= 0.76915E-03 Markov E=    -410.6263541     t=   586947.0
Qu     143195 E=     -410.1783487445 steps=  542 RMS= 0.78042E-03 Markov E=    -410.6263598     t=   586948.7
Qu     143196 E=     -389.2159937057 steps=  610 RMS= 0.99369E-03 Markov E=    -410.1783487     t=   586950.7
Qu     143197 E=     -388.2006434269 steps=  755 RMS= 0.91942E-03 Markov E=    -410.1783487     t=   586953.4
Qu     143198 E=     -405.8394823500 steps=  423 RMS= 0.89007E-03 Markov E=    -410.1783487     t=   586954.7
Qu     143199 E=     -399.7091761261 steps=  666 RMS= 0.99989E-03 Markov E=    -410.1783487     t=   586956.9
Qu     143200 E=     -386.5692572090 steps=  842 RMS= 0.84222E-03 Markov E=    -410.1783487     t=   586959.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     143201 E=     -410.1783305286 steps=  326 RMS= 0.93561E-03 Markov E=    -410.1783487     t=   586960.8
Qu     143202 E=     -405.9126012517 steps=  661 RMS= 0.35848E-03 Markov E=    -410.1783305     t=   586963.1
Qu     143203 E=     -405.6036215988 steps=  783 RMS= 0.91583E-03 Markov E=    -410.1783305     t=   586965.8
Qu     143204 E=     -398.7606071027 steps=  604 RMS= 0.82954E-03 Markov E=    -410.1783305     t=   586967.8
Qu     143205 E=     -405.9143277044 steps=  488 RMS= 0.87346E-03 Markov E=    -410.1783305     t=   586969.3
Qu     143206 E=     -405.9143298000 steps=  440 RMS= 0.96585E-03 Markov E=    -410.1783305     t=   586970.5
Qu     143207 E=     -400.6411751554 steps=  485 RMS= 0.93370E-03 Markov E=    -410.1783305     t=   586972.0
Qu     143208 E=     -409.5757042660 steps=  440 RMS= 0.85396E-03 Markov E=    -410.1783305     t=   586973.3
Qu     143209 E=     -410.1783588438 steps=  482 RMS= 0.91088E-03 Markov E=    -410.1783305     t=   586974.8
Qu     143210 E=     -405.9125310933 steps=  419 RMS= 0.95393E-03 Markov E=    -410.1783588     t=   586976.0
Qu     143211 E=     -391.2584143261 steps=  447 RMS= 0.77206E-03 Markov E=    -410.1783588     t=   586977.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143212  did not converge
Qu     143212 E=   388548.0244693701 steps= 8255 RMS= 0.58077E-02 Markov E=    -410.1783588     t=   587015.3
Qu     143213 E=     -389.6936509969 steps=  599 RMS= 0.90246E-03 Markov E=    -410.1783588     t=   587017.2
Qu     143214 E=     -403.8791612609 steps=  373 RMS= 0.93687E-03 Markov E=    -410.1783588     t=   587018.2
Qu     143215 E=     -410.1783502671 steps=  330 RMS= 0.61231E-03 Markov E=    -410.1783588     t=   587019.1
Qu     143216 E=     -395.5758502946 steps=  604 RMS= 0.63912E-03 Markov E=    -410.1783503     t=   587021.0
Qu     143217 E=     -391.7810656569 steps=  508 RMS= 0.97966E-03 Markov E=    -410.1783503     t=   587022.6
Qu     143218 E=     -410.1783596525 steps=  408 RMS= 0.98520E-03 Markov E=    -410.1783503     t=   587023.7
Qu     143219 E=     -410.6818363985 steps=  398 RMS= 0.91467E-03 Markov E=    -410.1783597     t=   587024.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143220  did not converge
Qu     143220 E=     -410.6840622682 steps=  987 RMS= 0.62293E-02 Markov E=    -410.6818364     t=   587028.6
Qu     143221 E=     -395.8378480344 steps=  508 RMS= 0.87084E-03 Markov E=    -410.6840623     t=   587030.2
Qu     143222 E=     -410.6818276166 steps=  413 RMS= 0.88642E-03 Markov E=    -410.6840623     t=   587031.3
Qu     143223 E=     -411.2995546426 steps=  709 RMS= 0.95079E-03 Markov E=    -410.6818276     t=   587033.8
Qu     143224 E=     -390.2931080152 steps=  776 RMS= 0.69443E-03 Markov E=    -411.2995546     t=   587036.5
Qu     143225 E=     -411.2994999554 steps=  388 RMS= 0.99659E-03 Markov E=    -411.2995546     t=   587037.6
Qu     143226 E=     -406.5295425470 steps=  450 RMS= 0.98947E-03 Markov E=    -411.2995000     t=   587038.9
Qu     143227 E=     -382.3404571509 steps=  890 RMS= 0.99957E-03 Markov E=    -411.2995000     t=   587042.1
Qu     143228 E=     -406.5295517614 steps=  415 RMS= 0.91486E-03 Markov E=    -411.2995000     t=   587043.3
Qu     143229 E=     -411.2995169067 steps=  399 RMS= 0.84840E-03 Markov E=    -411.2995000     t=   587044.4
Qu     143230 E=     -411.2995155169 steps=  371 RMS= 0.97341E-03 Markov E=    -411.2995169     t=   587045.5
Qu     143231 E=     -411.2995141629 steps=  263 RMS= 0.98678E-03 Markov E=    -411.2995155     t=   587046.1
Qu     143232 E=     -394.9406350444 steps=  437 RMS= 0.91371E-03 Markov E=    -411.2995142     t=   587047.4
Qu     143233 E=     -411.0445765086 steps=  513 RMS= 0.94450E-03 Markov E=    -411.2995142     t=   587049.0
Qu     143234 E=     -403.6723236420 steps=  554 RMS= 0.90947E-03 Markov E=    -411.0445765     t=   587050.8
Qu     143235 E=     -391.4312976355 steps=  569 RMS= 0.91809E-03 Markov E=    -411.0445765     t=   587052.6
Qu     143236 E=     -411.2995666725 steps=  440 RMS= 0.79846E-03 Markov E=    -411.0445765     t=   587053.9
Qu     143237 E=     -409.1194656575 steps=  353 RMS= 0.96246E-03 Markov E=    -411.2995667     t=   587054.9
Qu     143238 E=     -394.0593906884 steps=  653 RMS= 0.83231E-03 Markov E=    -409.1194657     t=   587057.1
Qu     143239 E=     -409.1194582551 steps=  392 RMS= 0.97115E-03 Markov E=    -409.1194657     t=   587058.1
Qu     143240 E=     -403.6723196693 steps=  432 RMS= 0.98647E-03 Markov E=    -409.1194583     t=   587059.4
Qu     143241 E=     -409.1194739113 steps=  387 RMS= 0.91099E-03 Markov E=    -409.1194583     t=   587060.5
Qu     143242 E=     -405.0118756502 steps=  408 RMS= 0.85865E-03 Markov E=    -409.1194739     t=   587061.6
Qu     143243 E=     -388.9653196254 steps=  524 RMS= 0.75441E-03 Markov E=    -409.1194739     t=   587063.2
Qu     143244 E=     -401.1491098051 steps=  627 RMS= 0.86284E-03 Markov E=    -409.1194739     t=   587065.4
Qu     143245 E=     -401.1490800308 steps=  501 RMS= 0.65821E-03 Markov E=    -409.1194739     t=   587066.9
Qu     143246 E=     -405.0118630961 steps=  507 RMS= 0.86330E-03 Markov E=    -409.1194739     t=   587068.5
Qu     143247 E=     -401.8704328605 steps=  389 RMS= 0.79977E-03 Markov E=    -405.0118631     t=   587069.5
Qu     143248 E=     -401.1491038071 steps=  429 RMS= 0.96385E-03 Markov E=    -401.8704329     t=   587070.8
Qu     143249 E=     -409.1194908574 steps=  434 RMS= 0.81277E-03 Markov E=    -401.8704329     t=   587072.0
Qu     143250 E=     -404.6694500598 steps=  668 RMS= 0.88108E-03 Markov E=    -409.1194909     t=   587074.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     143251 E=     -401.1491336447 steps=  540 RMS= 0.83562E-03 Markov E=    -409.1194909     t=   587076.0
Qu     143252 E=     -409.1194842169 steps=  396 RMS= 0.97015E-03 Markov E=    -409.1194909     t=   587077.1
Qu     143253 E=     -390.0182125886 steps=  860 RMS= 0.82528E-03 Markov E=    -409.1194842     t=   587080.2
Qu     143254 E=     -404.6576159220 steps=  455 RMS= 0.99717E-03 Markov E=    -409.1194842     t=   587081.6
Qu     143255 E=     -409.1194809159 steps=  396 RMS= 0.89739E-03 Markov E=    -409.1194842     t=   587082.7
Qu     143256 E=     -401.1490873122 steps=  572 RMS= 0.92499E-03 Markov E=    -409.1194809     t=   587084.5
Qu     143257 E=     -406.7503537692 steps=  591 RMS= 0.67890E-03 Markov E=    -409.1194809     t=   587086.4
Qu     143258 E=     -391.7318936352 steps=  712 RMS= 0.78169E-03 Markov E=    -409.1194809     t=   587088.9
Qu     143259 E=     -409.1194767099 steps=  393 RMS= 0.83693E-03 Markov E=    -409.1194809     t=   587090.0
Qu     143260 E=     -401.1491191008 steps=  504 RMS= 0.96967E-03 Markov E=    -409.1194767     t=   587091.6
Qu     143261 E=     3267.1767227143 steps=  705 RMS= 0.84715E-03 Markov E=    -409.1194767     t=   587094.0
Qu     143262 E=     -401.1491121359 steps=  569 RMS= 0.90926E-03 Markov E=    -409.1194767     t=   587095.9
Qu     143263 E=     -385.1416357782 steps=  675 RMS= 0.97046E-03 Markov E=    -409.1194767     t=   587098.2
Qu     143264 E=     -409.1194537240 steps=  344 RMS= 0.90353E-03 Markov E=    -409.1194767     t=   587099.1
Qu     143265 E=     -400.2532712193 steps=  354 RMS= 0.99788E-03 Markov E=    -409.1194537     t=   587100.0
Qu     143266 E=     -400.6903774472 steps=  628 RMS= 0.96023E-03 Markov E=    -409.1194537     t=   587102.2
Qu     143267 E=     -410.8371698157 steps=  472 RMS= 0.96646E-03 Markov E=    -409.1194537     t=   587103.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143268  did not converge
Qu     143268 E=   550469.5897283950 steps= 7992 RMS= 0.25055E-02 Markov E=    -410.8371698     t=   587139.4
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu     143269 E=     -396.8372633593 steps=  794 RMS= 0.53321E-03 Markov E=    -410.8371698     t=   587142.2
Qu     143270 E=     -396.8314582045 steps=  797 RMS= 0.61521E-03 Markov E=    -410.8371698     t=   587144.9
Qu     143271 E=     -411.0411514003 steps=  452 RMS= 0.94585E-03 Markov E=    -410.8371698     t=   587146.3
Qu     143272 E=     -411.0411562206 steps=  368 RMS= 0.94044E-03 Markov E=    -411.0411514     t=   587147.3
Qu     143273 E=     -389.5265325943 steps= 1028 RMS= 0.95318E-03 Markov E=    -411.0411562     t=   587151.2
Qu     143274 E=     -411.0411542696 steps=  375 RMS= 0.91629E-03 Markov E=    -411.0411562     t=   587152.2
Qu     143275 E=     -406.3776146154 steps=  401 RMS= 0.95665E-03 Markov E=    -411.0411543     t=   587153.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143276  did not converge
Qu     143276 E=   407363.5780364990 steps= 4791 RMS= 0.80057E-02 Markov E=    -406.3776146     t=   587175.4
Qu     143277 E=     -394.7286543221 steps=  590 RMS= 0.91649E-03 Markov E=    -406.3776146     t=   587177.3
Qu     143278 E=     -411.0411613468 steps=  491 RMS= 0.96576E-03 Markov E=    -406.3776146     t=   587178.8
Qu     143279 E=     -406.4350154442 steps=  705 RMS= 0.98608E-03 Markov E=    -411.0411613     t=   587181.2
Qu     143280 E=     -400.9064295800 steps=  470 RMS= 0.90125E-03 Markov E=    -411.0411613     t=   587182.6
Qu     143281 E=     -411.0411755759 steps=  914 RMS= 0.91486E-03 Markov E=    -411.0411613     t=   587186.0
Qu     143282 E=     -398.4658487289 steps=  527 RMS= 0.85556E-03 Markov E=    -411.0411756     t=   587187.6
Qu     143283 E=     -411.0411260720 steps=  253 RMS= 0.99355E-03 Markov E=    -411.0411756     t=   587188.2
Qu     143284 E=     -383.8042735566 steps=  777 RMS= 0.82708E-03 Markov E=    -411.0411261     t=   587190.9
Qu     143285 E=     -406.6810350055 steps=  671 RMS= 0.99532E-03 Markov E=    -411.0411261     t=   587193.1
Qu     143286 E=     -411.0412003766 steps=  751 RMS= 0.90122E-03 Markov E=    -411.0411261     t=   587195.7
Qu     143287 E=     -406.3776108878 steps=  438 RMS= 0.88588E-03 Markov E=    -411.0412004     t=   587197.0
Qu     143288 E=     -411.0411451100 steps=  410 RMS= 0.85856E-03 Markov E=    -411.0412004     t=   587198.2
Qu     143289 E=     -401.3342009869 steps=  514 RMS= 0.80206E-03 Markov E=    -411.0411451     t=   587199.7
Qu     143290 E=     -389.0540894574 steps=  779 RMS= 0.71861E-03 Markov E=    -411.0411451     t=   587202.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143291  did not converge
Qu     143291 E=   550044.7791488616 steps= 9713 RMS= 0.94302E-02 Markov E=    -411.0411451     t=   587245.4
Qu     143292 E=     -392.8569861769 steps=  528 RMS= 0.99037E-03 Markov E=    -411.0411451     t=   587247.0
Qu     143293 E=     -397.4505845680 steps=  727 RMS= 0.76569E-03 Markov E=    -411.0411451     t=   587249.6
Qu     143294 E=     3307.9039365820 steps=  666 RMS= 0.82804E-03 Markov E=    -411.0411451     t=   587251.9
Qu     143295 E=     -406.3776051040 steps=  392 RMS= 0.91627E-03 Markov E=    -411.0411451     t=   587253.0
Qu     143296 E=     -403.8441738535 steps=  462 RMS= 0.85945E-03 Markov E=    -411.0411451     t=   587254.4
Qu     143297 E=     -411.0411452970 steps=  354 RMS= 0.77803E-03 Markov E=    -411.0411451     t=   587255.3
Qu     143298 E=     -400.9363868791 steps=  388 RMS= 0.95728E-03 Markov E=    -411.0411453     t=   587256.4
Qu     143299 E=     -403.1534918195 steps=  410 RMS= 0.95247E-03 Markov E=    -411.0411453     t=   587257.6
Qu     143300 E=     -411.0411647125 steps=  562 RMS= 0.94122E-03 Markov E=    -411.0411453     t=   587259.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     143301 E=     -391.1988734797 steps=  743 RMS= 0.98146E-03 Markov E=    -411.0411647     t=   587262.0
Qu     143302 E=     -391.1335332945 steps=  450 RMS= 0.99655E-03 Markov E=    -411.0411647     t=   587263.3
Qu     143303 E=     -392.0514474723 steps=  547 RMS= 0.95892E-03 Markov E=    -411.0411647     t=   587265.1
Qu     143304 E=     -411.0411529586 steps=  327 RMS= 0.99287E-03 Markov E=    -411.0411647     t=   587266.0
Qu     143305 E=     -400.3873967737 steps=  460 RMS= 0.81316E-03 Markov E=    -411.0411530     t=   587267.3
Qu     143306 E=     -397.1929620880 steps=  470 RMS= 0.86948E-03 Markov E=    -411.0411530     t=   587268.7
Qu     143307 E=     -387.4503970028 steps=  664 RMS= 0.83860E-03 Markov E=    -411.0411530     t=   587271.0
Qu     143308 E=     -400.3873901689 steps=  341 RMS= 0.93974E-03 Markov E=    -411.0411530     t=   587271.9
Qu     143309 E=     -411.0411341468 steps=  722 RMS= 0.87997E-03 Markov E=    -411.0411530     t=   587274.4
Qu     143310 E=     -399.2039986305 steps=  651 RMS= 0.98091E-03 Markov E=    -411.0411341     t=   587276.6
WARNING - Quench  143311  did not converge
Qu     143311 E=  1644862.4248380370 steps=10000 RMS=  2.9176     Markov E=    -411.0411341     t=   587322.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143312  did not converge
Qu     143312 E=   407360.8209606786 steps= 5693 RMS= 0.91623E-02 Markov E=    -411.0411341     t=   587348.6
Qu     143313 E=     -411.0411562187 steps=  433 RMS= 0.87389E-03 Markov E=    -411.0411341     t=   587349.8
Qu     143314 E=     -399.2536785470 steps=  526 RMS= 0.72829E-03 Markov E=    -411.0411562     t=   587351.5
Qu     143315 E=     -411.0411631574 steps=  556 RMS= 0.83016E-03 Markov E=    -411.0411562     t=   587353.3
Qu     143316 E=     -384.9446532209 steps=  635 RMS= 0.90693E-03 Markov E=    -411.0411632     t=   587355.4
Qu     143317 E=     -387.1034507070 steps=  584 RMS= 0.86819E-03 Markov E=    -411.0411632     t=   587357.3
Qu     143318 E=     3317.5413682906 steps=  689 RMS= 0.93782E-03 Markov E=    -411.0411632     t=   587359.7
Qu     143319 E=     -394.7485557864 steps=  709 RMS= 0.78429E-03 Markov E=    -411.0411632     t=   587362.1
Qu     143320 E=     -411.0411149795 steps=  308 RMS= 0.96470E-03 Markov E=    -411.0411632     t=   587362.9
Qu     143321 E=     -383.3519498772 steps=  676 RMS= 0.87362E-03 Markov E=    -411.0411150     t=   587365.1
Qu     143322 E=     -406.7212961860 steps=  445 RMS= 0.99586E-03 Markov E=    -411.0411150     t=   587366.4
Qu     143323 E=     -408.3848395305 steps=  356 RMS= 0.88997E-03 Markov E=    -411.0411150     t=   587367.4
Qu     143324 E=     -385.7664061630 steps=  518 RMS= 0.97171E-03 Markov E=    -411.0411150     t=   587369.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143325  did not converge
Qu     143325 E=  1068807.6687798580 steps= 9484 RMS= 0.10927E-01 Markov E=    -411.0411150     t=   587412.7
WARNING - Quench  143326  did not converge
Qu     143326 E=   971451.1741035938 steps=10000 RMS=  2.0392     Markov E=    -411.0411150     t=   587458.0
Qu     143327 E=     -400.9363809857 steps=  393 RMS= 0.95138E-03 Markov E=    -411.0411150     t=   587459.1
Qu     143328 E=     -406.7268060432 steps=  795 RMS= 0.96069E-03 Markov E=    -411.0411150     t=   587461.9
WARNING - Quench  143329  did not converge
Qu     143329 E=  1531592.1851864630 steps=10000 RMS=  12.235     Markov E=    -411.0411150     t=   587507.8
Qu     143330 E=     -392.5324423657 steps=  514 RMS= 0.73838E-03 Markov E=    -411.0411150     t=   587509.4
Qu     143331 E=     -395.4864268850 steps=  458 RMS= 0.84864E-03 Markov E=    -411.0411150     t=   587510.7
Qu     143332 E=     -411.0411377833 steps=  332 RMS= 0.88168E-03 Markov E=    -411.0411150     t=   587511.6
Qu     143333 E=     -411.0411568757 steps=  438 RMS= 0.89940E-03 Markov E=    -411.0411378     t=   587512.8
Qu     143334 E=     -411.0411844097 steps=  747 RMS= 0.74295E-03 Markov E=    -411.0411569     t=   587515.5
Qu     143335 E=     -397.8229631282 steps=  688 RMS= 0.73385E-03 Markov E=    -411.0411844     t=   587517.8
Qu     143336 E=     -406.3773947623 steps=  491 RMS= 0.89612E-03 Markov E=    -411.0411844     t=   587519.2
Qu     143337 E=     -400.5393373781 steps=  493 RMS= 0.88121E-03 Markov E=    -411.0411844     t=   587520.8
Qu     143338 E=     -400.3591301863 steps=  441 RMS= 0.90025E-03 Markov E=    -411.0411844     t=   587522.0
Qu     143339 E=     -388.7948519673 steps=  594 RMS= 0.96157E-03 Markov E=    -411.0411844     t=   587524.0
Qu     143340 E=     -399.2536731415 steps=  551 RMS= 0.86674E-03 Markov E=    -411.0411844     t=   587525.7
Qu     143341 E=     -392.8971049884 steps=  623 RMS= 0.78961E-03 Markov E=    -411.0411844     t=   587527.8
Qu     143342 E=     -411.0411524067 steps=  337 RMS= 0.99941E-03 Markov E=    -411.0411844     t=   587528.7
Qu     143343 E=     -409.6583324506 steps=  422 RMS= 0.92252E-03 Markov E=    -411.0411524     t=   587529.9
Qu     143344 E=     -394.7513722741 steps=  660 RMS= 0.67533E-03 Markov E=    -411.0411524     t=   587532.1
Qu     143345 E=     -411.0411567986 steps=  488 RMS= 0.90203E-03 Markov E=    -411.0411524     t=   587533.6
Qu     143346 E=     -411.0411662901 steps=  904 RMS= 0.82009E-03 Markov E=    -411.0411568     t=   587537.0
Qu     143347 E=     -411.0411482670 steps=  395 RMS= 0.86434E-03 Markov E=    -411.0411663     t=   587538.1
Qu     143348 E=     -396.0157638180 steps=  793 RMS= 0.96313E-03 Markov E=    -411.0411483     t=   587540.9
Qu     143349 E=     -411.0411429864 steps=  467 RMS= 0.98812E-03 Markov E=    -411.0411483     t=   587542.3
Qu     143350 E=     -389.5124742313 steps=  710 RMS= 0.84337E-03 Markov E=    -411.0411430     t=   587544.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     143351 E=     -394.0159481169 steps=  635 RMS= 0.99160E-03 Markov E=    -411.0411430     t=   587546.9
Qu     143352 E=     -394.8923701982 steps=  590 RMS= 0.99437E-03 Markov E=    -411.0411430     t=   587548.8
Qu     143353 E=     -411.0411633726 steps=  396 RMS= 0.94408E-03 Markov E=    -411.0411430     t=   587549.9
Qu     143354 E=     -406.3966182394 steps=  509 RMS= 0.84997E-03 Markov E=    -411.0411634     t=   587551.5
Qu     143355 E=     -374.4903092967 steps= 1027 RMS= 0.66181E-03 Markov E=    -411.0411634     t=   587555.4
Qu     143356 E=     -406.3776112813 steps=  507 RMS= 0.89103E-03 Markov E=    -411.0411634     t=   587556.9
Qu     143357 E=     -401.5173495583 steps=  586 RMS= 0.94942E-03 Markov E=    -411.0411634     t=   587558.9
Qu     143358 E=     -406.3863822630 steps=  455 RMS= 0.92255E-03 Markov E=    -411.0411634     t=   587560.2
Qu     143359 E=     -411.0411482045 steps=  404 RMS= 0.99027E-03 Markov E=    -411.0411634     t=   587561.3
Qu     143360 E=     -411.0411529741 steps=  439 RMS= 0.96389E-03 Markov E=    -411.0411482     t=   587562.6
Qu     143361 E=     -407.6519236237 steps=  394 RMS= 0.94125E-03 Markov E=    -411.0411530     t=   587563.7
Qu     143362 E=     -401.3342006667 steps=  510 RMS= 0.99823E-03 Markov E=    -411.0411530     t=   587565.3
Qu     143363 E=     -411.0411610621 steps=  468 RMS= 0.85746E-03 Markov E=    -411.0411530     t=   587566.7
Qu     143364 E=     -406.1125414527 steps=  514 RMS= 0.78769E-03 Markov E=    -411.0411611     t=   587568.3
Qu     143365 E=     -411.0411472252 steps=  345 RMS= 0.93790E-03 Markov E=    -411.0411611     t=   587569.2
Qu     143366 E=     -398.0746245621 steps=  708 RMS= 0.97992E-03 Markov E=    -411.0411472     t=   587571.6
Qu     143367 E=     -384.5128168231 steps=  715 RMS= 0.97339E-03 Markov E=    -411.0411472     t=   587574.1
Qu     143368 E=     -401.4382889754 steps=  809 RMS= 0.96104E-03 Markov E=    -411.0411472     t=   587576.9
Qu     143369 E=     -396.3453866112 steps=  879 RMS= 0.65903E-03 Markov E=    -411.0411472     t=   587580.1
Qu     143370 E=     -386.9604001385 steps=  650 RMS= 0.87147E-03 Markov E=    -411.0411472     t=   587582.3
Qu     143371 E=     -399.2039243225 steps=  450 RMS= 0.87534E-03 Markov E=    -411.0411472     t=   587583.6
Qu     143372 E=     -399.2294269450 steps=  614 RMS= 0.95787E-03 Markov E=    -411.0411472     t=   587585.6
Qu     143373 E=     -411.0411444622 steps=  464 RMS= 0.84327E-03 Markov E=    -411.0411472     t=   587587.0
Qu     143374 E=     -397.5314273243 steps=  827 RMS= 0.80734E-03 Markov E=    -411.0411445     t=   587589.9
Qu     143375 E=     -406.3775262404 steps=  450 RMS= 0.79890E-03 Markov E=    -411.0411445     t=   587591.2
Qu     143376 E=     -398.7826910945 steps=  769 RMS= 0.89464E-03 Markov E=    -411.0411445     t=   587594.0
Qu     143377 E=     -406.3849719487 steps=  574 RMS= 0.99882E-03 Markov E=    -411.0411445     t=   587595.8
Qu     143378 E=     -411.0411529753 steps=  371 RMS= 0.89740E-03 Markov E=    -411.0411445     t=   587596.8
Qu     143379 E=     -411.0411516004 steps=  379 RMS= 0.81926E-03 Markov E=    -411.0411530     t=   587597.8
Qu     143380 E=     -401.7977610040 steps=  530 RMS= 0.99629E-03 Markov E=    -411.0411516     t=   587599.5
Qu     143381 E=     -399.2536764495 steps=  474 RMS= 0.83068E-03 Markov E=    -411.0411516     t=   587600.9
Qu     143382 E=   147601.0422449360 steps= 3590 RMS= 0.92900E-03 Markov E=    -411.0411516     t=   587617.0
Qu     143383 E=     -394.7901196294 steps=  611 RMS= 0.85333E-03 Markov E=    -411.0411516     t=   587619.0
Qu     143384 E=     -411.0411541476 steps=  471 RMS= 0.93789E-03 Markov E=    -411.0411516     t=   587620.5
Qu     143385 E=     -395.8997777375 steps=  847 RMS= 0.95356E-03 Markov E=    -411.0411541     t=   587623.6
Qu     143386 E=     -400.9363745275 steps=  638 RMS= 0.97496E-03 Markov E=    -411.0411541     t=   587625.7
Qu     143387 E=     -406.5187474003 steps=  892 RMS= 0.56839E-03 Markov E=    -411.0411541     t=   587628.9
Qu     143388 E=     -404.5596156833 steps=  498 RMS= 0.95949E-03 Markov E=    -411.0411541     t=   587630.5
Qu     143389 E=     -411.0497783842 steps=  812 RMS= 0.67204E-03 Markov E=    -411.0411541     t=   587633.4
WARNING - Quench  143390  did not converge
Qu     143390 E=   968942.1839648471 steps=10000 RMS= 0.49725     Markov E=    -411.0497784     t=   587679.3
Qu     143391 E=     3315.2643121111 steps=  784 RMS= 0.79287E-03 Markov E=    -411.0497784     t=   587682.0
Qu     143392 E=     -411.0411813570 steps=  758 RMS= 0.96257E-03 Markov E=    -411.0497784     t=   587684.7
Qu     143393 E=     -405.0743976495 steps=  672 RMS= 0.91996E-03 Markov E=    -411.0411814     t=   587686.9
Qu     143394 E=     -398.0546284703 steps=  782 RMS= 0.81901E-03 Markov E=    -411.0411814     t=   587689.7
Qu     143395 E=     -411.0411525483 steps=  396 RMS= 0.98178E-03 Markov E=    -411.0411814     t=   587690.8
Qu     143396 E=     -399.2506368898 steps=  577 RMS= 0.65304E-03 Markov E=    -411.0411525     t=   587692.7
Qu     143397 E=     -399.9359808217 steps=  636 RMS= 0.92139E-03 Markov E=    -411.0411525     t=   587694.8
Qu     143398 E=     -383.1146664757 steps=  955 RMS= 0.93119E-03 Markov E=    -411.0411525     t=   587698.4
Qu     143399 E=     -406.3966001301 steps=  618 RMS= 0.98198E-03 Markov E=    -411.0411525     t=   587700.5
Qu     143400 E=     -411.0411450196 steps=  337 RMS= 0.96359E-03 Markov E=    -411.0411525     t=   587701.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     143401 E=     -402.1469688347 steps=  861 RMS= 0.84916E-03 Markov E=    -411.0411450     t=   587704.4
Qu     143402 E=     -411.0411750585 steps=  794 RMS= 0.96431E-03 Markov E=    -411.0411450     t=   587707.3
Qu     143403 E=     -411.0411638263 steps=  541 RMS= 0.96139E-03 Markov E=    -411.0411751     t=   587709.1
Qu     143404 E=     -399.5522835809 steps=  741 RMS= 0.98834E-03 Markov E=    -411.0411638     t=   587711.7
WARNING - Quench  143405  did not converge
Qu     143405 E=   418145.2234621641 steps=10000 RMS= 0.35924     Markov E=    -411.0411638     t=   587757.8
Qu     143406 E=     -411.0411568396 steps=  592 RMS= 0.96187E-03 Markov E=    -411.0411638     t=   587759.8
Qu     143407 E=     -406.3776048009 steps=  389 RMS= 0.90107E-03 Markov E=    -411.0411568     t=   587760.8
Qu     143408 E=     -406.3776185850 steps=  501 RMS= 0.99444E-03 Markov E=    -411.0411568     t=   587762.4
Qu     143409 E=     -411.0411566283 steps=  282 RMS= 0.90596E-03 Markov E=    -411.0411568     t=   587763.1
Qu     143410 E=     -402.8740571804 steps=  453 RMS= 0.94136E-03 Markov E=    -411.0411566     t=   587764.4
Qu     143411 E=     -411.0411495491 steps=  404 RMS= 0.82799E-03 Markov E=    -411.0411566     t=   587765.6
Qu     143412 E=     -406.7488720775 steps=  514 RMS= 0.85921E-03 Markov E=    -411.0411495     t=   587767.1
Qu     143413 E=     -406.3776251684 steps=  559 RMS= 0.92997E-03 Markov E=    -411.0411495     t=   587769.0
Qu     143414 E=     -399.5377550996 steps=  942 RMS= 0.87200E-03 Markov E=    -411.0411495     t=   587772.4
Qu     143415 E=     -390.1198275514 steps=  788 RMS= 0.83991E-03 Markov E=    -411.0411495     t=   587775.3
Qu     143416 E=     -406.7212956290 steps=  499 RMS= 0.76483E-03 Markov E=    -411.0411495     t=   587776.8
Qu     143417 E=     -411.0411315925 steps=  302 RMS= 0.87256E-03 Markov E=    -411.0411495     t=   587777.6
Qu     143418 E=     -411.4449003868 steps=  375 RMS= 0.94756E-03 Markov E=    -411.0411316     t=   587778.6
Qu     143419 E=     -395.1001822963 steps=  735 RMS= 0.82679E-03 Markov E=    -411.4449004     t=   587781.2
Qu     143420 E=     -400.8140160245 steps=  876 RMS= 0.97968E-03 Markov E=    -411.4449004     t=   587784.5
Qu     143421 E=     -395.9655259793 steps=  750 RMS= 0.62259E-03 Markov E=    -411.4449004     t=   587787.1
Qu     143422 E=     -398.4609785834 steps=  692 RMS= 0.93512E-03 Markov E=    -411.4449004     t=   587789.5
Qu     143423 E=     -411.4449101846 steps=  358 RMS= 0.88102E-03 Markov E=    -411.4449004     t=   587790.5
WARNING - Quench  143424  did not converge
Qu     143424 E=  2740813.1394612880 steps=10000 RMS=  2.4301     Markov E=    -411.4449102     t=   587836.5
Qu     143425 E=     -411.4449017055 steps=  370 RMS= 0.82080E-03 Markov E=    -411.4449102     t=   587837.5
Qu     143426 E=     -406.7213147715 steps=  683 RMS= 0.65297E-03 Markov E=    -411.4449017     t=   587839.9
Qu     143427 E=     -411.4449021630 steps=  378 RMS= 0.99864E-03 Markov E=    -411.4449017     t=   587840.9
Qu     143428 E=     -387.6127303985 steps= 1002 RMS= 0.99384E-03 Markov E=    -411.4449022     t=   587844.6
Qu     143429 E=     -411.2466952361 steps=  821 RMS= 0.94180E-03 Markov E=    -411.4449022     t=   587847.6
Qu     143430 E=     -398.0196098963 steps=  755 RMS= 0.52463E-03 Markov E=    -411.2466952     t=   587850.2
Qu     143431 E=     -379.5203613687 steps=  695 RMS= 0.97326E-03 Markov E=    -411.2466952     t=   587852.7
Qu     143432 E=     -411.4449084884 steps=  569 RMS= 0.88440E-03 Markov E=    -411.2466952     t=   587854.5
Qu     143433 E=     -411.4449110053 steps=  421 RMS= 0.86966E-03 Markov E=    -411.4449085     t=   587855.7
Qu     143434 E=     -406.7243997352 steps=  422 RMS= 0.80283E-03 Markov E=    -411.4449110     t=   587856.9
Qu     143435 E=     -406.3775369611 steps=  775 RMS= 0.87910E-03 Markov E=    -411.4449110     t=   587859.7
Qu     143436 E=     -411.4449036865 steps=  281 RMS= 0.88027E-03 Markov E=    -411.4449110     t=   587860.4
Qu     143437 E=     -406.7212727558 steps=  445 RMS= 0.85425E-03 Markov E=    -411.4449037     t=   587861.7
Qu     143438 E=     -400.2005159665 steps=  920 RMS= 0.90051E-03 Markov E=    -411.4449037     t=   587864.9
Qu     143439 E=     -411.4448902167 steps=  336 RMS= 0.88405E-03 Markov E=    -411.4449037     t=   587865.8
Qu     143440 E=     -406.7212338335 steps=  514 RMS= 0.90594E-03 Markov E=    -411.4448902     t=   587867.4
Qu     143441 E=     -395.9570600540 steps=  778 RMS= 0.82710E-03 Markov E=    -411.4448902     t=   587870.1
Qu     143442 E=     -397.7027645083 steps=  444 RMS= 0.82512E-03 Markov E=    -411.4448902     t=   587871.4
Qu     143443 E=     -411.4448442976 steps=  765 RMS= 0.90216E-03 Markov E=    -411.4448902     t=   587874.2
Qu     143444 E=     -404.0570729219 steps=  374 RMS= 0.92650E-03 Markov E=    -411.4448443     t=   587875.2
Qu     143445 E=     -382.4642949259 steps=  577 RMS= 0.91718E-03 Markov E=    -411.4448443     t=   587877.1
Qu     143446 E=     -392.6577557507 steps=  701 RMS= 0.92621E-03 Markov E=    -411.4448443     t=   587879.5
Qu     143447 E=     -411.4449181802 steps=  498 RMS= 0.74224E-03 Markov E=    -411.4448443     t=   587881.0
Qu     143448 E=     -375.5829632196 steps= 1293 RMS= 0.75323E-03 Markov E=    -411.4449182     t=   587886.1
Qu     143449 E=     -399.0499505007 steps=  479 RMS= 0.97782E-03 Markov E=    -411.4449182     t=   587887.5
Qu     143450 E=     -387.2922839197 steps=  444 RMS= 0.63178E-03 Markov E=    -411.4449182     t=   587888.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     143451 E=     -385.6033515232 steps=  778 RMS= 0.85682E-03 Markov E=    -411.4449182     t=   587891.5
Qu     143452 E=     -406.7449079452 steps=  643 RMS= 0.89906E-03 Markov E=    -411.4449182     t=   587893.7
Qu     143453 E=     -411.4449007178 steps=  377 RMS= 0.97945E-03 Markov E=    -411.4449182     t=   587894.7
Qu     143454 E=     -397.5203122382 steps=  550 RMS= 0.91387E-03 Markov E=    -411.4449007     t=   587896.5
Qu     143455 E=     -408.4812511478 steps=  808 RMS= 0.74035E-03 Markov E=    -411.4449007     t=   587899.4
Qu     143456 E=     -408.4812245545 steps=  394 RMS= 0.83768E-03 Markov E=    -408.4812511     t=   587900.5
Qu     143457 E=     -390.5089302640 steps=  856 RMS= 0.70868E-03 Markov E=    -408.4812246     t=   587903.5
Qu     143458 E=     -394.7896903020 steps=  845 RMS= 0.87989E-03 Markov E=    -408.4812246     t=   587906.6
Qu     143459 E=     -408.4812232167 steps=  392 RMS= 0.92831E-03 Markov E=    -408.4812246     t=   587907.7
Qu     143460 E=     -407.1794560059 steps=  377 RMS= 0.97963E-03 Markov E=    -408.4812232     t=   587908.7
Qu     143461 E=     -403.3164207408 steps=  538 RMS= 0.97225E-03 Markov E=    -407.1794560     t=   587910.4
Qu     143462 E=     -407.1794500862 steps=  346 RMS= 0.81364E-03 Markov E=    -407.1794560     t=   587911.3
Qu     143463 E=     -407.1794525475 steps=  350 RMS= 0.98698E-03 Markov E=    -407.1794501     t=   587912.2
Qu     143464 E=     -371.9944130919 steps=  751 RMS= 0.56364E-03 Markov E=    -407.1794525     t=   587914.9
Qu     143465 E=     -403.3164138801 steps=  758 RMS= 0.95367E-03 Markov E=    -407.1794525     t=   587917.6
Qu     143466 E=     -394.5822642117 steps=  541 RMS= 0.95857E-03 Markov E=    -407.1794525     t=   587919.3
Qu     143467 E=     -396.9647162408 steps=  490 RMS= 0.99371E-03 Markov E=    -407.1794525     t=   587920.8
Qu     143468 E=     -389.0649201396 steps=  667 RMS= 0.97975E-03 Markov E=    -407.1794525     t=   587923.0
Qu     143469 E=     -394.4452102684 steps=  412 RMS= 0.95512E-03 Markov E=    -407.1794525     t=   587924.2
Qu     143470 E=     -404.0571041312 steps=  428 RMS= 0.66830E-03 Markov E=    -407.1794525     t=   587925.4
Qu     143471 E=     -404.5945428012 steps=  403 RMS= 0.92702E-03 Markov E=    -407.1794525     t=   587926.5
Qu     143472 E=     -407.1794647127 steps=  322 RMS= 0.79157E-03 Markov E=    -407.1794525     t=   587927.4
Qu     143473 E=     -403.3164187268 steps=  415 RMS= 0.96500E-03 Markov E=    -407.1794647     t=   587928.6
Qu     143474 E=     -394.4452631050 steps=  467 RMS= 0.76903E-03 Markov E=    -407.1794647     t=   587929.9
Qu     143475 E=     -407.1794571983 steps=  370 RMS= 0.88159E-03 Markov E=    -407.1794647     t=   587930.9
Qu     143476 E=     -403.3164093068 steps=  405 RMS= 0.99590E-03 Markov E=    -407.1794572     t=   587932.1
Qu     143477 E=     -407.6519324629 steps=  446 RMS= 0.94598E-03 Markov E=    -407.1794572     t=   587933.4
Qu     143478 E=     -394.7286102754 steps=  798 RMS= 0.85635E-03 Markov E=    -407.6519325     t=   587936.2
Qu     143479 E=     -388.1725632461 steps=  793 RMS= 0.88764E-03 Markov E=    -407.6519325     t=   587939.1
Qu     143480 E=     -411.0411357271 steps=  359 RMS= 0.92724E-03 Markov E=    -407.6519325     t=   587940.0
Qu     143481 E=     -406.4041197510 steps=  502 RMS= 0.96812E-03 Markov E=    -411.0411357     t=   587941.6
Qu     143482 E=     -411.0411275765 steps=  383 RMS= 0.85866E-03 Markov E=    -411.0411357     t=   587942.6
Qu     143483 E=     -411.0411470303 steps=  339 RMS= 0.95486E-03 Markov E=    -411.0411276     t=   587943.5
Qu     143484 E=     -411.0411542234 steps=  530 RMS= 0.99327E-03 Markov E=    -411.0411470     t=   587945.2
Qu     143485 E=     -388.2613808194 steps=  723 RMS= 0.88238E-03 Markov E=    -411.0411542     t=   587947.7
Qu     143486 E=     -406.7486585649 steps=  621 RMS= 0.91505E-03 Markov E=    -411.0411542     t=   587949.7
Qu     143487 E=     -391.3001864687 steps=  594 RMS= 0.98287E-03 Markov E=    -411.0411542     t=   587951.7
Qu     143488 E=     -406.3776088857 steps=  380 RMS= 0.94871E-03 Markov E=    -411.0411542     t=   587952.7
Qu     143489 E=     -390.0554197560 steps=  704 RMS= 0.83824E-03 Markov E=    -411.0411542     t=   587955.1
Qu     143490 E=     -411.0411449681 steps=  394 RMS= 0.95377E-03 Markov E=    -411.0411542     t=   587956.2
Qu     143491 E=     -406.7213050881 steps=  440 RMS= 0.95169E-03 Markov E=    -411.0411450     t=   587957.5
Qu     143492 E=     -386.4592057100 steps=  807 RMS= 0.85715E-03 Markov E=    -411.0411450     t=   587960.4
Qu     143493 E=     -395.9571524798 steps= 1027 RMS= 0.83865E-03 Markov E=    -411.0411450     t=   587964.1
Qu     143494 E=     -396.4001486842 steps=  821 RMS= 0.94809E-03 Markov E=    -411.0411450     t=   587967.0
Qu     143495 E=     -411.0411439921 steps=  779 RMS= 0.97958E-03 Markov E=    -411.0411450     t=   587969.8
Qu     143496 E=     -401.5155437133 steps=  696 RMS= 0.94169E-03 Markov E=    -411.0411440     t=   587972.3
Qu     143497 E=     -389.8184773012 steps=  553 RMS= 0.93637E-03 Markov E=    -411.0411440     t=   587974.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143498  did not converge
Qu     143498 E=  1644844.9544915900 steps= 7754 RMS= 0.10902E-01 Markov E=    -411.0411440     t=   588009.9
Qu     143499 E=     -393.4853316728 steps=  614 RMS= 0.97999E-03 Markov E=    -411.0411440     t=   588012.0
Qu     143500 E=     -411.0411658844 steps=  362 RMS= 0.69789E-03 Markov E=    -411.0411440     t=   588013.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     143501 E=     -406.3775937985 steps=  405 RMS= 0.84133E-03 Markov E=    -411.0411659     t=   588014.2
Qu     143502 E=     -388.0871378197 steps=  810 RMS= 0.99261E-03 Markov E=    -411.0411659     t=   588017.1
Qu     143503 E=     -406.3776094891 steps=  522 RMS= 0.98187E-03 Markov E=    -411.0411659     t=   588018.8
Qu     143504 E=     -411.0411621575 steps=  754 RMS= 0.68717E-03 Markov E=    -411.0411659     t=   588021.5
Qu     143505 E=     -383.9522257045 steps=  645 RMS= 0.93208E-03 Markov E=    -411.0411622     t=   588023.6
Qu     143506 E=     -411.0411488644 steps=  568 RMS= 0.95956E-03 Markov E=    -411.0411622     t=   588025.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143507  did not converge
Qu     143507 E=     -351.9299990580 steps=  993 RMS= 0.58594E-01 Markov E=    -411.0411489     t=   588029.1
Qu     143508 E=     2976.9773185580 steps=  900 RMS= 0.74032E-03 Markov E=    -411.0411489     t=   588032.4
Qu     143509 E=     -389.1380937483 steps=  806 RMS= 0.82810E-03 Markov E=    -411.0411489     t=   588035.2
Qu     143510 E=     -406.7524599562 steps=  699 RMS= 0.92809E-03 Markov E=    -411.0411489     t=   588037.6
Qu     143511 E=     -411.0411523671 steps=  423 RMS= 0.94404E-03 Markov E=    -411.0411489     t=   588038.8
Qu     143512 E=     -406.3776042409 steps=  440 RMS= 0.92193E-03 Markov E=    -411.0411524     t=   588040.1
Qu     143513 E=     -411.0411780263 steps=  871 RMS= 0.81962E-03 Markov E=    -411.0411524     t=   588043.3
Qu     143514 E=     -399.2040905350 steps=  446 RMS= 0.97298E-03 Markov E=    -411.0411780     t=   588044.6
Qu     143515 E=     -395.9572927553 steps=  668 RMS= 0.82044E-03 Markov E=    -411.0411780     t=   588046.8
Qu     143516 E=     -411.0411391468 steps=  324 RMS= 0.92273E-03 Markov E=    -411.0411780     t=   588047.7
Qu     143517 E=     -399.2536698261 steps=  413 RMS= 0.86716E-03 Markov E=    -411.0411391     t=   588048.8
Qu     143518 E=     -394.2588127247 steps=  527 RMS= 0.81481E-03 Markov E=    -411.0411391     t=   588050.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143519  did not converge
Qu     143519 E=  1014861.3313562960 steps= 9030 RMS= 0.40809E-01 Markov E=    -411.0411391     t=   588092.3
Qu     143520 E=     -402.8260847579 steps=  454 RMS= 0.88137E-03 Markov E=    -411.0411391     t=   588093.7
Qu     143521 E=     -411.0411364822 steps=  425 RMS= 0.90283E-03 Markov E=    -411.0411391     t=   588094.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143522  did not converge
Qu     143522 E=     -410.3420873691 steps=  986 RMS=  2.9296     Markov E=    -411.0411365     t=   588098.6
Qu     143523 E=     -406.3776245947 steps=  398 RMS= 0.87627E-03 Markov E=    -411.0411365     t=   588099.8
Qu     143524 E=     -411.0411314897 steps=  364 RMS= 0.95769E-03 Markov E=    -411.0411365     t=   588100.7
Qu     143525 E=     -411.0411384419 steps=  339 RMS= 0.91540E-03 Markov E=    -411.0411315     t=   588101.6
Qu     143526 E=     -391.4751003542 steps=  612 RMS= 0.66711E-03 Markov E=    -411.0411384     t=   588103.6
Qu     143527 E=     -406.3776947003 steps=  747 RMS= 0.70673E-03 Markov E=    -411.0411384     t=   588106.3
Qu     143528 E=     -408.0736691423 steps=  452 RMS= 0.96558E-03 Markov E=    -411.0411384     t=   588107.6
Qu     143529 E=     -406.3860134387 steps=  503 RMS= 0.65676E-03 Markov E=    -411.0411384     t=   588109.2
Qu     143530 E=     -411.0411441609 steps=  464 RMS= 0.86003E-03 Markov E=    -406.3860134     t=   588110.5
Qu     143531 E=     -400.8140376732 steps=  713 RMS= 0.79402E-03 Markov E=    -411.0411442     t=   588113.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143532  did not converge
Qu     143532 E=     -411.0488582945 steps=  991 RMS= 0.64422E-01 Markov E=    -411.0411442     t=   588116.8
Qu     143533 E=     -410.3357800367 steps=  440 RMS= 0.99060E-03 Markov E=    -411.0488583     t=   588118.1
Qu     143534 E=     -410.3357521666 steps=  313 RMS= 0.86990E-03 Markov E=    -410.3357800     t=   588118.9
Qu     143535 E=     -410.3467516466 steps=  990 RMS= 0.83828E-03 Markov E=    -410.3357522     t=   588122.6
Qu     143536 E=     -410.3357915776 steps=  643 RMS= 0.76333E-03 Markov E=    -410.3467516     t=   588124.8
Qu     143537 E=     -399.0281489859 steps=  469 RMS= 0.84984E-03 Markov E=    -410.3357916     t=   588126.2
Qu     143538 E=     -389.9002005308 steps= 1320 RMS= 0.73154E-03 Markov E=    -410.3357916     t=   588131.3
Qu     143539 E=     -398.9600582255 steps=  377 RMS= 0.94192E-03 Markov E=    -410.3357916     t=   588132.3
Qu     143540 E=     -405.4911710360 steps=  610 RMS= 0.80282E-03 Markov E=    -410.3357916     t=   588134.4
Qu     143541 E=     -390.1877526765 steps=  793 RMS= 0.88440E-03 Markov E=    -410.3357916     t=   588137.2
Qu     143542 E=     -405.4911852891 steps=  917 RMS= 0.94297E-03 Markov E=    -410.3357916     t=   588140.6
Qu     143543 E=     -405.4911770865 steps=  406 RMS= 0.61572E-03 Markov E=    -410.3357916     t=   588141.8
Qu     143544 E=     -378.3855863876 steps= 1355 RMS= 0.94276E-03 Markov E=    -410.3357916     t=   588147.2
Qu     143545 E=     -410.3357591486 steps=  336 RMS= 0.90707E-03 Markov E=    -410.3357916     t=   588148.1
Qu     143546 E=     -402.9558115748 steps=  575 RMS= 0.91225E-03 Markov E=    -410.3357591     t=   588150.0
Qu     143547 E=     -390.0899013936 steps=  658 RMS= 0.66537E-03 Markov E=    -410.3357591     t=   588152.1
Qu     143548 E=     -405.4911725320 steps=  496 RMS= 0.85144E-03 Markov E=    -410.3357591     t=   588153.6
Qu     143549 E=     -371.3074733386 steps=  730 RMS= 0.86890E-03 Markov E=    -410.3357591     t=   588156.2
Qu     143550 E=     -394.7224894064 steps=  718 RMS= 0.74770E-03 Markov E=    -410.3357591     t=   588158.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     143551 E=     -405.4911674601 steps=  691 RMS= 0.89455E-03 Markov E=    -410.3357591     t=   588161.0
Qu     143552 E=     -405.4911162554 steps= 1115 RMS= 0.44369E-03 Markov E=    -410.3357591     t=   588165.3
Qu     143553 E=     -405.4911336076 steps=  695 RMS= 0.84436E-03 Markov E=    -410.3357591     t=   588167.8
Qu     143554 E=     -397.0628763026 steps=  528 RMS= 0.96417E-03 Markov E=    -410.3357591     t=   588169.4
Qu     143555 E=     -405.4911508541 steps=  780 RMS= 0.67956E-03 Markov E=    -410.3357591     t=   588172.3
Qu     143556 E=     -378.9523060850 steps=  753 RMS= 0.97201E-03 Markov E=    -410.3357591     t=   588175.0
Qu     143557 E=     -410.3357769805 steps=  627 RMS= 0.89056E-03 Markov E=    -410.3357591     t=   588177.1
Qu     143558 E=     -405.8250607712 steps=  456 RMS= 0.97382E-03 Markov E=    -410.3357770     t=   588178.5
Qu     143559 E=     -390.0562902598 steps=  812 RMS= 0.65470E-03 Markov E=    -410.3357770     t=   588181.4
Qu     143560 E=     -392.9762110090 steps=  467 RMS= 0.97249E-03 Markov E=    -410.3357770     t=   588182.8
Qu     143561 E=     -405.4911615969 steps=  473 RMS= 0.94549E-03 Markov E=    -410.3357770     t=   588184.2
Qu     143562 E=     -405.4911564094 steps=  410 RMS= 0.78610E-03 Markov E=    -410.3357770     t=   588185.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143563  did not converge
Qu     143563 E=     -392.4088916606 steps=  984 RMS=  2.1761     Markov E=    -410.3357770     t=   588188.9
Qu     143564 E=     -399.0283207642 steps=  529 RMS= 0.89108E-03 Markov E=    -410.3357770     t=   588190.6
WARNING - Quench  143565  did not converge
Qu     143565 E=   557946.6397807488 steps=10000 RMS=  2.0890     Markov E=    -410.3357770     t=   588235.2
Qu     143566 E=     -399.6882173163 steps=  812 RMS= 0.94504E-03 Markov E=    -410.3357770     t=   588238.1
Qu     143567 E=     -398.0083887178 steps=  353 RMS= 0.91753E-03 Markov E=    -410.3357770     t=   588239.1
Qu     143568 E=     -409.7445716597 steps=  434 RMS= 0.87546E-03 Markov E=    -410.3357770     t=   588240.3
Qu     143569 E=     -410.3357447322 steps=  336 RMS= 0.98789E-03 Markov E=    -410.3357770     t=   588241.2
Qu     143570 E=     -402.0235299403 steps=  422 RMS= 0.99087E-03 Markov E=    -410.3357447     t=   588242.4
Qu     143571 E=     -402.0235397046 steps=  420 RMS= 0.96854E-03 Markov E=    -402.0235299     t=   588243.6
Qu     143572 E=     -408.0689493697 steps=  556 RMS= 0.96610E-03 Markov E=    -402.0235397     t=   588245.4
Qu     143573 E=     -405.2035209596 steps=  548 RMS= 0.95635E-03 Markov E=    -408.0689494     t=   588247.1
Qu     143574 E=     -398.7997297332 steps=  429 RMS= 0.95829E-03 Markov E=    -408.0689494     t=   588248.4
Qu     143575 E=     -388.7739563930 steps= 1226 RMS= 0.62807E-03 Markov E=    -408.0689494     t=   588253.1
Qu     143576 E=     -387.8131749991 steps=  704 RMS= 0.94916E-03 Markov E=    -408.0689494     t=   588255.5
Qu     143577 E=     -408.0689550519 steps=  332 RMS= 0.90024E-03 Markov E=    -408.0689494     t=   588256.3
Qu     143578 E=     -394.2106238708 steps=  610 RMS= 0.62302E-03 Markov E=    -408.0689551     t=   588258.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143579  did not converge
Qu     143579 E=   418584.8136308037 steps= 5097 RMS= 0.51193E-02 Markov E=    -408.0689551     t=   588281.8
Qu     143580 E=     -403.5383211775 steps=  460 RMS= 0.82779E-03 Markov E=    -408.0689551     t=   588283.2
Qu     143581 E=     -389.1365305060 steps=  552 RMS= 0.94879E-03 Markov E=    -408.0689551     t=   588284.9
Qu     143582 E=     -405.2035345260 steps=  628 RMS= 0.81081E-03 Markov E=    -408.0689551     t=   588287.0
Qu     143583 E=     -408.0689552671 steps=  410 RMS= 0.99011E-03 Markov E=    -408.0689551     t=   588288.2
Qu     143584 E=     -392.3322896018 steps=  643 RMS= 0.93595E-03 Markov E=    -408.0689553     t=   588290.4
Qu     143585 E=     -409.4940147209 steps=  452 RMS= 0.88993E-03 Markov E=    -408.0689553     t=   588291.7
Qu     143586 E=     -409.4940013815 steps=  513 RMS= 0.96672E-03 Markov E=    -409.4940147     t=   588293.3
Qu     143587 E=     2978.5843168331 steps=  783 RMS= 0.99497E-03 Markov E=    -409.4940014     t=   588296.2
Qu     143588 E=     -387.4324912707 steps=  461 RMS= 0.95632E-03 Markov E=    -409.4940014     t=   588297.5
Qu     143589 E=     -388.4360868642 steps=  583 RMS= 0.93229E-03 Markov E=    -409.4940014     t=   588299.4
Qu     143590 E=     -406.5032836763 steps=  415 RMS= 0.96190E-03 Markov E=    -409.4940014     t=   588300.6
Qu     143591 E=     -409.4939897097 steps=  307 RMS= 0.91456E-03 Markov E=    -409.4940014     t=   588301.3
Qu     143592 E=     -390.6194525794 steps=  766 RMS= 0.70391E-03 Markov E=    -409.4939897     t=   588304.1
Qu     143593 E=     -381.8847618663 steps=  423 RMS= 0.99394E-03 Markov E=    -409.4939897     t=   588305.3
Qu     143594 E=     -391.5082457021 steps=  495 RMS= 0.96672E-03 Markov E=    -409.4939897     t=   588306.8
Qu     143595 E=     -409.4939893615 steps=  316 RMS= 0.99863E-03 Markov E=    -409.4939897     t=   588307.6
Qu     143596 E=     -396.7537003775 steps=  706 RMS= 0.98617E-03 Markov E=    -409.4939894     t=   588310.0
Qu     143597 E=     -404.6777297174 steps=  690 RMS= 0.84925E-03 Markov E=    -409.4939894     t=   588312.4
Qu     143598 E=     -405.2035238484 steps=  466 RMS= 0.90292E-03 Markov E=    -409.4939894     t=   588313.8
Qu     143599 E=     -409.4939885895 steps=  340 RMS= 0.95862E-03 Markov E=    -409.4939894     t=   588314.7
Qu     143600 E=     -409.4940197250 steps=  481 RMS= 0.95181E-03 Markov E=    -409.4939886     t=   588316.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     143601 E=     -390.7205317838 steps=  759 RMS= 0.54126E-03 Markov E=    -409.4940197     t=   588318.9
Qu     143602 E=     2915.8238209185 steps=  928 RMS= 0.83347E-03 Markov E=    -409.4940197     t=   588322.3
Qu     143603 E=     -401.8807174804 steps=  487 RMS= 0.94666E-03 Markov E=    -409.4940197     t=   588323.8
Qu     143604 E=     -409.4940379541 steps=  468 RMS= 0.95207E-03 Markov E=    -409.4940197     t=   588325.2
Qu     143605 E=     -383.4237224291 steps=  984 RMS= 0.95407E-03 Markov E=    -409.4940380     t=   588328.8
Qu     143606 E=     -399.5019356772 steps=  623 RMS= 0.84499E-03 Markov E=    -409.4940380     t=   588330.9
Qu     143607 E=     -405.2035314384 steps=  502 RMS= 0.94517E-03 Markov E=    -409.4940380     t=   588332.5
Qu     143608 E=     -404.3778684628 steps=  572 RMS= 0.86379E-03 Markov E=    -409.4940380     t=   588334.3
Qu     143609 E=     2119.6742410738 steps=  950 RMS= 0.74886E-03 Markov E=    -409.4940380     t=   588337.5
Qu     143610 E=     3318.8424138870 steps=  670 RMS= 0.91470E-03 Markov E=    -409.4940380     t=   588339.8
Qu     143611 E=     -405.2035262652 steps=  459 RMS= 0.84345E-03 Markov E=    -409.4940380     t=   588341.2
Qu     143612 E=     -398.5253490888 steps=  416 RMS= 0.94271E-03 Markov E=    -409.4940380     t=   588342.4
Qu     143613 E=     -404.4101991437 steps=  460 RMS= 0.81027E-03 Markov E=    -409.4940380     t=   588343.7
Qu     143614 E=     -404.6776371479 steps=  433 RMS= 0.81410E-03 Markov E=    -409.4940380     t=   588345.0
Qu     143615 E=     -405.2720330264 steps=  655 RMS= 0.97407E-03 Markov E=    -409.4940380     t=   588347.2
Qu     143616 E=     -409.4940235971 steps=  396 RMS= 0.91975E-03 Markov E=    -409.4940380     t=   588348.3
Qu     143617 E=     -399.1660014788 steps=  616 RMS= 0.78805E-03 Markov E=    -409.4940236     t=   588350.4
Qu     143618 E=     -387.0616209730 steps=  768 RMS= 0.76071E-03 Markov E=    -409.4940236     t=   588353.1
Qu     143619 E=     1169.9862684116 steps=  973 RMS= 0.95261E-03 Markov E=    -409.4940236     t=   588356.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143620  did not converge
Qu     143620 E=   418575.2832286580 steps= 6756 RMS= 0.43463E-02 Markov E=    -409.4940236     t=   588387.7
Qu     143621 E=     -405.2103344949 steps=  807 RMS= 0.96233E-03 Markov E=    -409.4940236     t=   588390.6
Qu     143622 E=     -405.2034936450 steps=  328 RMS= 0.84942E-03 Markov E=    -409.4940236     t=   588391.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143623  did not converge
Qu     143623 E=   942168.3995081139 steps= 8281 RMS= 0.15319E-01 Markov E=    -409.4940236     t=   588429.7
Qu     143624 E=     -396.7900935018 steps=  446 RMS= 0.95532E-03 Markov E=    -409.4940236     t=   588431.0
Qu     143625 E=     -404.1343930108 steps=  572 RMS= 0.91539E-03 Markov E=    -409.4940236     t=   588432.9
Qu     143626 E=     -409.4939920906 steps=  362 RMS= 0.95157E-03 Markov E=    -409.4940236     t=   588433.8
Qu     143627 E=     -402.0546292897 steps=  434 RMS= 0.90976E-03 Markov E=    -409.4939921     t=   588435.1
Qu     143628 E=     -404.6776480609 steps=  437 RMS= 0.85827E-03 Markov E=    -409.4939921     t=   588436.4
Qu     143629 E=     -390.5015920806 steps=  540 RMS= 0.97507E-03 Markov E=    -409.4939921     t=   588438.0
Qu     143630 E=     -408.0689597706 steps=  479 RMS= 0.86140E-03 Markov E=    -409.4939921     t=   588439.5
Qu     143631 E=     -398.5253214441 steps=  367 RMS= 0.97156E-03 Markov E=    -409.4939921     t=   588440.5
Qu     143632 E=     -409.0486827976 steps=  787 RMS= 0.74135E-03 Markov E=    -409.4939921     t=   588443.2
Qu     143633 E=     -385.8196121893 steps=  642 RMS= 0.95087E-03 Markov E=    -409.0486828     t=   588445.4
Qu     143634 E=     -388.5239033174 steps=  470 RMS= 0.95542E-03 Markov E=    -409.0486828     t=   588446.8
Qu     143635 E=     -397.5520546180 steps=  548 RMS= 0.95597E-03 Markov E=    -409.0486828     t=   588448.5
Qu     143636 E=     -389.8390137698 steps=  771 RMS= 0.83282E-03 Markov E=    -409.0486828     t=   588451.2
Qu     143637 E=     -400.1799218206 steps=  415 RMS= 0.93322E-03 Markov E=    -409.0486828     t=   588452.4
Qu     143638 E=     -394.7796596235 steps=  781 RMS= 0.99929E-03 Markov E=    -409.0486828     t=   588455.3
Qu     143639 E=     -380.3752996861 steps=  745 RMS= 0.83403E-03 Markov E=    -409.0486828     t=   588457.9
Qu     143640 E=     -404.6777155319 steps=  559 RMS= 0.99401E-03 Markov E=    -409.0486828     t=   588459.7
Qu     143641 E=     -398.1445590543 steps=  415 RMS= 0.93731E-03 Markov E=    -409.0486828     t=   588460.9
Qu     143642 E=     -409.4939936267 steps=  300 RMS= 0.97311E-03 Markov E=    -409.0486828     t=   588461.6
Qu     143643 E=     -385.2986883074 steps=  485 RMS= 0.83367E-03 Markov E=    -409.4939936     t=   588463.1
Qu     143644 E=     -409.4940153241 steps=  712 RMS= 0.75972E-03 Markov E=    -409.4939936     t=   588465.5
Qu     143645 E=     -409.4939831148 steps=  304 RMS= 0.84586E-03 Markov E=    -409.4940153     t=   588466.3
Qu     143646 E=     -398.5253050916 steps=  443 RMS= 0.98994E-03 Markov E=    -409.4939831     t=   588467.6
Qu     143647 E=     -409.0309363426 steps=  419 RMS= 0.86701E-03 Markov E=    -409.4939831     t=   588468.8
WARNING - Quench  143648  did not converge
Qu     143648 E=   609806.1338242333 steps=10000 RMS= 0.79794E-01 Markov E=    -409.0309363     t=   588514.5
WARNING - Quench  143649  did not converge
Qu     143649 E=   919933.7367476332 steps=10000 RMS=  7.7364     Markov E=    -409.0309363     t=   588559.5
Qu     143650 E=     -398.0206375080 steps=  382 RMS= 0.74315E-03 Markov E=    -409.0309363     t=   588560.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     143651 E=     -409.0309532473 steps=  627 RMS= 0.89225E-03 Markov E=    -409.0309363     t=   588562.6
Qu     143652 E=     -391.9356030737 steps=  792 RMS= 0.73775E-03 Markov E=    -409.0309532     t=   588565.5
Qu     143653 E=     -398.8884892671 steps=  735 RMS= 0.92323E-03 Markov E=    -409.0309532     t=   588568.0
Qu     143654 E=     -398.0205836168 steps=  371 RMS= 0.95314E-03 Markov E=    -409.0309532     t=   588569.0
Qu     143655 E=     -394.9026112945 steps=  605 RMS= 0.79411E-03 Markov E=    -409.0309532     t=   588571.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143656  did not converge
Qu     143656 E=   550051.4630142694 steps= 6153 RMS= 0.65887E-01 Markov E=    -409.0309532     t=   588598.7
Qu     143657 E=     -398.0206349099 steps=  392 RMS= 0.74818E-03 Markov E=    -409.0309532     t=   588599.7
Qu     143658 E=     -391.0738594410 steps=  434 RMS= 0.86317E-03 Markov E=    -409.0309532     t=   588601.0
WARNING - Quench  143659  did not converge
Qu     143659 E=   971908.0082034142 steps=10000 RMS= 0.50430     Markov E=    -409.0309532     t=   588646.4
Qu     143660 E=     -409.0309313680 steps=  354 RMS= 0.75796E-03 Markov E=    -409.0309532     t=   588647.4
Qu     143661 E=     -393.7805531430 steps=  501 RMS= 0.98086E-03 Markov E=    -409.0309314     t=   588648.9
Qu     143662 E=     -409.0309362982 steps=  360 RMS= 0.94003E-03 Markov E=    -409.0309314     t=   588649.9
Qu     143663 E=     -409.0309375958 steps=  336 RMS= 0.99625E-03 Markov E=    -409.0309363     t=   588650.8
Qu     143664 E=     -404.7466858274 steps=  525 RMS= 0.90624E-03 Markov E=    -409.0309376     t=   588652.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143665  did not converge
Qu     143665 E=   414858.7442960334 steps= 4990 RMS= 0.22944E-02 Markov E=    -409.0309376     t=   588675.7
Qu     143666 E=     -409.0309349129 steps=  317 RMS= 0.98099E-03 Markov E=    -409.0309376     t=   588676.6
Qu     143667 E=     -390.5739279464 steps=  743 RMS= 0.89252E-03 Markov E=    -409.0309349     t=   588679.2
Qu     143668 E=     -409.0309254396 steps=  367 RMS= 0.88058E-03 Markov E=    -409.0309349     t=   588680.2
Qu     143669 E=     -399.7508993457 steps=  598 RMS= 0.67144E-03 Markov E=    -409.0309254     t=   588682.2
Qu     143670 E=     -408.9600079388 steps=  803 RMS= 0.81120E-03 Markov E=    -409.0309254     t=   588685.1
Qu     143671 E=     -400.0178008138 steps=  409 RMS= 0.86383E-03 Markov E=    -408.9600079     t=   588686.2
Qu     143672 E=     -409.0309464773 steps=  369 RMS= 0.90362E-03 Markov E=    -408.9600079     t=   588687.2
Qu     143673 E=     -404.3497644093 steps=  740 RMS= 0.63122E-03 Markov E=    -409.0309465     t=   588689.9
Qu     143674 E=     -407.6808271196 steps=  463 RMS= 0.85494E-03 Markov E=    -409.0309465     t=   588691.3
Qu     143675 E=     -409.0309260110 steps=  383 RMS= 0.89886E-03 Markov E=    -409.0309465     t=   588692.4
Qu     143676 E=     -399.8799452700 steps=  857 RMS= 0.87416E-03 Markov E=    -409.0309260     t=   588695.5
Qu     143677 E=     -399.4027557754 steps=  630 RMS= 0.89825E-03 Markov E=    -409.0309260     t=   588697.6
Qu     143678 E=     -398.0206167424 steps=  437 RMS= 0.97296E-03 Markov E=    -409.0309260     t=   588698.9
Qu     143679 E=     -405.1418459613 steps=  671 RMS= 0.91044E-03 Markov E=    -409.0309260     t=   588701.1
Qu     143680 E=     -409.0309085971 steps=  370 RMS= 0.96439E-03 Markov E=    -409.0309260     t=   588702.1
Qu     143681 E=     -405.1418392304 steps=  378 RMS= 0.82632E-03 Markov E=    -409.0309086     t=   588703.2
Qu     143682 E=     -382.7161924033 steps=  702 RMS= 0.98254E-03 Markov E=    -409.0309086     t=   588705.6
Qu     143683 E=     -409.0309221622 steps=  436 RMS= 0.87426E-03 Markov E=    -409.0309086     t=   588706.9
Qu     143684 E=     -394.0430004675 steps=  464 RMS= 0.84840E-03 Markov E=    -409.0309222     t=   588708.3
Qu     143685 E=     -369.0247531219 steps=  785 RMS= 0.49336E-03 Markov E=    -409.0309222     t=   588711.1
Qu     143686 E=     -398.0205936952 steps=  374 RMS= 0.98723E-03 Markov E=    -409.0309222     t=   588712.1
Qu     143687 E=     -405.1418426282 steps=  342 RMS= 0.86627E-03 Markov E=    -409.0309222     t=   588713.0
Qu     143688 E=     -405.1418433916 steps=  505 RMS= 0.95245E-03 Markov E=    -409.0309222     t=   588714.6
Qu     143689 E=     -404.3852171824 steps=  945 RMS= 0.87342E-03 Markov E=    -409.0309222     t=   588718.1
Qu     143690 E=     -400.9061757141 steps=  571 RMS= 0.96337E-03 Markov E=    -409.0309222     t=   588720.0
Qu     143691 E=     -401.0331496344 steps=  498 RMS= 0.92988E-03 Markov E=    -409.0309222     t=   588721.5
Qu     143692 E=     -393.0343822118 steps=  435 RMS= 0.97539E-03 Markov E=    -409.0309222     t=   588722.8
Qu     143693 E=     -402.6801355749 steps=  489 RMS= 0.83198E-03 Markov E=    -409.0309222     t=   588724.3
Qu     143694 E=     -405.1418039937 steps=  373 RMS= 0.95266E-03 Markov E=    -409.0309222     t=   588725.3
Qu     143695 E=     -405.1418131046 steps=  380 RMS= 0.71061E-03 Markov E=    -409.0309222     t=   588726.3
Qu     143696 E=     -405.1418373310 steps=  445 RMS= 0.99768E-03 Markov E=    -409.0309222     t=   588727.6
Qu     143697 E=     -395.5189183094 steps=  466 RMS= 0.97585E-03 Markov E=    -409.0309222     t=   588729.0
Qu     143698 E=     -409.4109036287 steps=  849 RMS= 0.81216E-03 Markov E=    -409.0309222     t=   588732.1
WARNING - Quench  143699  did not converge
Qu     143699 E=   550032.7931370575 steps=10000 RMS=  1.2874     Markov E=    -409.4109036     t=   588777.1
Qu     143700 E=     -408.3556820340 steps=  370 RMS= 0.89981E-03 Markov E=    -409.4109036     t=   588778.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     143701 E=     -385.8317558397 steps=  970 RMS= 0.83018E-03 Markov E=    -408.3556820     t=   588781.9
Qu     143702 E=     -401.2536082690 steps=  369 RMS= 0.97802E-03 Markov E=    -408.3556820     t=   588782.9
Qu     143703 E=     -404.3495612494 steps=  505 RMS= 0.89747E-03 Markov E=    -408.3556820     t=   588784.5
Qu     143704 E=     -408.3556661602 steps=  459 RMS= 0.98637E-03 Markov E=    -408.3556820     t=   588785.9
Qu     143705 E=     -408.3556666020 steps=  644 RMS= 0.83830E-03 Markov E=    -408.3556662     t=   588788.1
Qu     143706 E=     2104.9072883691 steps= 1481 RMS= 0.57932E-03 Markov E=    -408.3556666     t=   588794.1
Qu     143707 E=     -385.2611296499 steps= 1270 RMS= 0.55636E-03 Markov E=    -408.3556666     t=   588799.1
Qu     143708 E=     -408.3556908830 steps=  398 RMS= 0.98127E-03 Markov E=    -408.3556666     t=   588800.2
Qu     143709 E=     -398.8773242463 steps=  617 RMS= 0.76144E-03 Markov E=    -408.3556909     t=   588802.3
Qu     143710 E=     -389.3316451188 steps=  590 RMS= 0.84889E-03 Markov E=    -408.3556909     t=   588804.3
Qu     143711 E=     -396.8270991598 steps=  597 RMS= 0.77190E-03 Markov E=    -408.3556909     t=   588806.2
Qu     143712 E=     -399.8797327845 steps=  572 RMS= 0.79660E-03 Markov E=    -408.3556909     t=   588808.1
Qu     143713 E=     -402.7382832534 steps=  452 RMS= 0.98074E-03 Markov E=    -408.3556909     t=   588809.5
Qu     143714 E=     -396.8270788336 steps=  401 RMS= 0.84158E-03 Markov E=    -408.3556909     t=   588810.6
Qu     143715 E=     -397.0086663250 steps=  828 RMS= 0.64560E-03 Markov E=    -408.3556909     t=   588813.6
Qu     143716 E=     -374.7244967184 steps=  691 RMS= 0.82167E-03 Markov E=    -408.3556909     t=   588816.0
Qu     143717 E=     -408.3556882530 steps=  339 RMS= 0.74069E-03 Markov E=    -408.3556909     t=   588816.9
Qu     143718 E=     -408.3556788138 steps=  378 RMS= 0.98785E-03 Markov E=    -408.3556883     t=   588818.0
Qu     143719 E=     -401.4112604881 steps=  655 RMS= 0.91762E-03 Markov E=    -408.3556788     t=   588820.2
Qu     143720 E=     -399.8797542437 steps=  778 RMS= 0.82395E-03 Markov E=    -408.3556788     t=   588823.1
Qu     143721 E=     -408.3556475696 steps=  470 RMS= 0.96851E-03 Markov E=    -408.3556788     t=   588824.5
Qu     143722 E=     -397.4125624944 steps=  778 RMS= 0.86009E-03 Markov E=    -408.3556476     t=   588827.3
Qu     143723 E=     -394.5960131480 steps=  811 RMS= 0.68015E-03 Markov E=    -408.3556476     t=   588830.2
Qu     143724 E=     -404.3495929829 steps=  829 RMS= 0.98338E-03 Markov E=    -408.3556476     t=   588833.3
Qu     143725 E=     -388.6874026530 steps=  599 RMS= 0.80188E-03 Markov E=    -408.3556476     t=   588835.2
Qu     143726 E=     -390.9287208759 steps=  724 RMS= 0.75289E-03 Markov E=    -408.3556476     t=   588837.8
Qu     143727 E=     -408.3556596990 steps=  379 RMS= 0.89945E-03 Markov E=    -408.3556476     t=   588838.8
Qu     143728 E=     -408.3556731828 steps=  731 RMS= 0.89191E-03 Markov E=    -408.3556597     t=   588841.4
Qu     143729 E=     2102.4331424887 steps= 1157 RMS= 0.52581E-03 Markov E=    -408.3556732     t=   588845.9
Qu     143730 E=     -404.3497051532 steps=  487 RMS= 0.97945E-03 Markov E=    -408.3556732     t=   588847.4
Qu     143731 E=     -382.6148996090 steps=  658 RMS= 0.98279E-03 Markov E=    -408.3556732     t=   588849.6
Qu     143732 E=     -394.4924630555 steps=  450 RMS= 0.92452E-03 Markov E=    -408.3556732     t=   588850.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143733  did not converge
Qu     143733 E=     -395.1708916585 steps=  982 RMS= 0.56093E-01 Markov E=    -408.3556732     t=   588854.7
Qu     143734 E=     -404.3497999110 steps=  960 RMS= 0.92850E-03 Markov E=    -408.3556732     t=   588858.3
Qu     143735 E=     -404.3497140634 steps=  683 RMS= 0.81607E-03 Markov E=    -408.3556732     t=   588860.7
Qu     143736 E=     -404.3497350898 steps=  671 RMS= 0.63052E-03 Markov E=    -408.3556732     t=   588863.0
Qu     143737 E=     -408.3556660337 steps=  532 RMS= 0.92141E-03 Markov E=    -408.3556732     t=   588864.7
Qu     143738 E=     -408.1328513683 steps=  672 RMS= 0.53646E-03 Markov E=    -408.3556660     t=   588867.1
Qu     143739 E=     3291.2922362168 steps= 1041 RMS= 0.83100E-03 Markov E=    -408.1328514     t=   588871.1
Qu     143740 E=     -408.1328082712 steps=  464 RMS= 0.82708E-03 Markov E=    -408.1328514     t=   588872.4
Qu     143741 E=     -406.5189597849 steps=  399 RMS= 0.92341E-03 Markov E=    -408.1328083     t=   588873.6
Qu     143742 E=     -406.8769067742 steps=  434 RMS= 0.84236E-03 Markov E=    -408.1328083     t=   588874.8
Qu     143743 E=     -393.6365173294 steps=  460 RMS= 0.96758E-03 Markov E=    -408.1328083     t=   588876.2
Qu     143744 E=     -388.7902495341 steps=  731 RMS= 0.87307E-03 Markov E=    -408.1328083     t=   588878.7
Qu     143745 E=     -400.7330455068 steps=  667 RMS= 0.57897E-03 Markov E=    -408.1328083     t=   588881.1
Qu     143746 E=     -396.6156809980 steps=  412 RMS= 0.93403E-03 Markov E=    -408.1328083     t=   588882.2
Qu     143747 E=     -404.4129970168 steps=  883 RMS= 0.99540E-03 Markov E=    -408.1328083     t=   588885.5
Qu     143748 E=     -407.4013510199 steps=  878 RMS= 0.77706E-03 Markov E=    -408.1328083     t=   588888.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143749  did not converge
Qu     143749 E=     -408.1478308172 steps=  988 RMS= 0.33969E-01 Markov E=    -407.4013510     t=   588892.5
Qu     143750 E=     -408.1328739519 steps=  397 RMS= 0.83496E-03 Markov E=    -408.1478308     t=   588893.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     143751 E=     -389.6693322537 steps=  510 RMS= 0.72729E-03 Markov E=    -408.1328740     t=   588895.2
Qu     143752 E=     -399.7907982118 steps=  807 RMS= 0.77263E-03 Markov E=    -408.1328740     t=   588898.1
Qu     143753 E=     -398.8182165392 steps=  506 RMS= 0.98868E-03 Markov E=    -408.1328740     t=   588899.6
Qu     143754 E=     -408.1328724134 steps=  630 RMS= 0.87609E-03 Markov E=    -408.1328740     t=   588901.8
Qu     143755 E=     -395.1674896092 steps=  702 RMS= 0.83954E-03 Markov E=    -408.1328724     t=   588904.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143756  did not converge
Qu     143756 E=   912842.2392120662 steps= 9561 RMS= 0.72321E-02 Markov E=    -408.1328724     t=   588948.3
Qu     143757 E=     -404.2551975330 steps=  438 RMS= 0.92789E-03 Markov E=    -408.1328724     t=   588949.6
Qu     143758 E=     -408.1328693804 steps=  364 RMS= 0.93084E-03 Markov E=    -408.1328724     t=   588950.6
Qu     143759 E=     -404.4101994421 steps=  387 RMS= 0.82586E-03 Markov E=    -408.1328694     t=   588951.7
Qu     143760 E=     -395.2350242844 steps=  748 RMS= 0.99137E-03 Markov E=    -404.4101994     t=   588954.2
Qu     143761 E=     -404.4102193351 steps=  600 RMS= 0.98358E-03 Markov E=    -404.4101994     t=   588956.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143762  did not converge
Qu     143762 E=   407369.7784060666 steps= 7472 RMS= 0.98137E-02 Markov E=    -404.4102193     t=   588991.1
Qu     143763 E=     -404.4101639349 steps=  381 RMS= 0.74993E-03 Markov E=    -404.4102193     t=   588992.2
Qu     143764 E=     -404.4101963486 steps=  348 RMS= 0.85426E-03 Markov E=    -404.4101639     t=   588993.1
Qu     143765 E=     -404.4101941436 steps=  353 RMS= 0.98176E-03 Markov E=    -404.4101963     t=   588994.1
Qu     143766 E=     -404.4102031537 steps=  337 RMS= 0.91202E-03 Markov E=    -404.4101941     t=   588995.0
Qu     143767 E=     -404.5178813027 steps=  722 RMS= 0.86196E-03 Markov E=    -404.4102032     t=   588997.5
Qu     143768 E=     -402.5192688636 steps=  376 RMS= 0.92575E-03 Markov E=    -404.5178813     t=   588998.5
Qu     143769 E=     -401.5857895110 steps=  755 RMS= 0.60864E-03 Markov E=    -404.5178813     t=   589001.2
Qu     143770 E=     -408.1571037752 steps=  879 RMS= 0.97682E-03 Markov E=    -401.5857895     t=   589004.3
Qu     143771 E=     -404.4102046485 steps=  461 RMS= 0.99600E-03 Markov E=    -408.1571038     t=   589005.7
Qu     143772 E=     -399.2173740432 steps=  452 RMS= 0.82022E-03 Markov E=    -408.1571038     t=   589007.1
Qu     143773 E=     -406.5189847992 steps=  494 RMS= 0.96746E-03 Markov E=    -408.1571038     t=   589008.6
Qu     143774 E=     -404.4103354336 steps=  802 RMS= 0.91753E-03 Markov E=    -406.5189848     t=   589011.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143775  did not converge
Qu     143775 E=   557870.1774019072 steps= 5077 RMS= 0.51137E-02 Markov E=    -406.5189848     t=   589035.7
Qu     143776 E=     -382.9938404543 steps=  698 RMS= 0.93390E-03 Markov E=    -406.5189848     t=   589038.1
Qu     143777 E=     -390.8275520020 steps=  540 RMS= 0.94975E-03 Markov E=    -406.5189848     t=   589039.8
Qu     143778 E=     -398.4358908705 steps=  542 RMS= 0.95376E-03 Markov E=    -406.5189848     t=   589041.5
Qu     143779 E=     -394.9020006609 steps=  860 RMS= 0.84114E-03 Markov E=    -406.5189848     t=   589044.6
Qu     143780 E=     -392.8944928528 steps=  888 RMS= 0.93283E-03 Markov E=    -406.5189848     t=   589048.0
Qu     143781 E=     -408.1328667489 steps=  421 RMS= 0.83712E-03 Markov E=    -406.5189848     t=   589049.2
Qu     143782 E=     -404.4101839788 steps=  447 RMS= 0.85067E-03 Markov E=    -408.1328667     t=   589050.5
Qu     143783 E=     -408.1328437094 steps=  377 RMS= 0.98207E-03 Markov E=    -408.1328667     t=   589051.6
Qu     143784 E=     -408.1328703673 steps=  751 RMS= 0.99883E-03 Markov E=    -408.1328437     t=   589054.2
Qu     143785 E=     -408.1328615875 steps=  264 RMS= 0.94053E-03 Markov E=    -408.1328704     t=   589054.9
Qu     143786 E=     -408.1328683043 steps=  401 RMS= 0.78841E-03 Markov E=    -408.1328616     t=   589056.0
Qu     143787 E=     -396.6156783700 steps=  388 RMS= 0.95439E-03 Markov E=    -408.1328683     t=   589057.1
Qu     143788 E=     -410.1900109737 steps=  478 RMS= 0.98926E-03 Markov E=    -408.1328683     t=   589058.7
Qu     143789 E=     -402.7579710882 steps=  364 RMS= 0.99212E-03 Markov E=    -410.1900110     t=   589059.8
Qu     143790 E=     -388.8025452690 steps=  438 RMS= 0.88592E-03 Markov E=    -410.1900110     t=   589061.2
Qu     143791 E=     -405.2714556078 steps=  680 RMS= 0.92062E-03 Markov E=    -410.1900110     t=   589063.9
Qu     143792 E=     -410.1900065589 steps=  309 RMS= 0.83109E-03 Markov E=    -410.1900110     t=   589064.7
Qu     143793 E=     -392.0294845251 steps=  630 RMS= 0.84220E-03 Markov E=    -410.1900066     t=   589067.1
Qu     143794 E=     -410.1899890068 steps=  270 RMS= 0.81940E-03 Markov E=    -410.1900066     t=   589067.8
Qu     143795 E=     -410.1900043153 steps=  381 RMS= 0.79903E-03 Markov E=    -410.1899890     t=   589068.9
Qu     143796 E=     -399.6841281750 steps=  569 RMS= 0.97437E-03 Markov E=    -410.1900043     t=   589071.1
Qu     143797 E=     -405.2715287734 steps=  438 RMS= 0.81773E-03 Markov E=    -410.1900043     t=   589072.5
Qu     143798 E=     -410.1899918377 steps=  396 RMS= 0.96451E-03 Markov E=    -410.1900043     t=   589073.7
Qu     143799 E=     -396.9982200454 steps=  613 RMS= 0.87290E-03 Markov E=    -410.1899918     t=   589076.1
Qu     143800 E=     -394.5587419861 steps= 1320 RMS= 0.99913E-03 Markov E=    -410.1899918     t=   589082.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     143801 E=     -405.2768767139 steps=  529 RMS= 0.92781E-03 Markov E=    -410.1899918     t=   589084.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143802  did not converge
Qu     143802 E=   557886.5944550461 steps= 5783 RMS= 0.59742E-02 Markov E=    -410.1899918     t=   589115.8
Qu     143803 E=     -386.9952476818 steps=  667 RMS= 0.80307E-03 Markov E=    -410.1899918     t=   589118.4
Qu     143804 E=     -410.1899920122 steps=  306 RMS= 0.90933E-03 Markov E=    -410.1899918     t=   589119.2
Qu     143805 E=     -387.3164015518 steps=  765 RMS= 0.89786E-03 Markov E=    -410.1899920     t=   589122.4
Qu     143806 E=     -392.7743932047 steps=  759 RMS= 0.95914E-03 Markov E=    -410.1899920     t=   589125.6
Qu     143807 E=     -405.2715185958 steps=  400 RMS= 0.75188E-03 Markov E=    -410.1899920     t=   589126.8
Qu     143808 E=     -381.9639485109 steps=  726 RMS= 0.87754E-03 Markov E=    -410.1899920     t=   589129.8
Qu     143809 E=     -405.2882386756 steps=  671 RMS= 0.97142E-03 Markov E=    -410.1899920     t=   589132.4
Qu     143810 E=     -405.2715409788 steps=  499 RMS= 0.83733E-03 Markov E=    -410.1899920     t=   589134.1
Qu     143811 E=     -410.1900191546 steps=  383 RMS= 0.97951E-03 Markov E=    -410.1899920     t=   589135.3
Qu     143812 E=     -400.1744474080 steps=  438 RMS= 0.70731E-03 Markov E=    -410.1900192     t=   589136.7
Qu     143813 E=     -387.9978251648 steps=  714 RMS= 0.82423E-03 Markov E=    -410.1900192     t=   589139.6
Qu     143814 E=     -397.6722675027 steps=  389 RMS= 0.82946E-03 Markov E=    -410.1900192     t=   589140.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143815  did not converge
Qu     143815 E=   971909.4847485282 steps= 9231 RMS= 0.10553E-01 Markov E=    -410.1900192     t=   589191.7
Qu     143816 E=     -410.1900164624 steps=  373 RMS= 0.82348E-03 Markov E=    -410.1900192     t=   589192.8
Qu     143817 E=     -410.1900231659 steps=  907 RMS= 0.91832E-03 Markov E=    -410.1900165     t=   589196.8
Qu     143818 E=     -410.1900084436 steps=  339 RMS= 0.95143E-03 Markov E=    -410.1900232     t=   589197.7
Qu     143819 E=     -410.1900141956 steps=  416 RMS= 0.84588E-03 Markov E=    -410.1900084     t=   589199.0
Qu     143820 E=     -410.1899498410 steps=  678 RMS= 0.93779E-03 Markov E=    -410.1900142     t=   589201.7
Qu     143821 E=     -400.1884926974 steps=  652 RMS= 0.98061E-03 Markov E=    -410.1899498     t=   589204.3
Qu     143822 E=     -389.4836179214 steps=  528 RMS= 0.98209E-03 Markov E=    -410.1899498     t=   589206.1
Qu     143823 E=     -386.0785687141 steps=  782 RMS= 0.59945E-03 Markov E=    -410.1899498     t=   589209.4
Qu     143824 E=     -397.9171604979 steps=  316 RMS= 0.97935E-03 Markov E=    -410.1899498     t=   589210.2
Qu     143825 E=     -410.1899767564 steps=  456 RMS= 0.95435E-03 Markov E=    -410.1899498     t=   589211.7
Qu     143826 E=     -405.2715307572 steps=  439 RMS= 0.99946E-03 Markov E=    -410.1899768     t=   589213.1
Qu     143827 E=     -410.1900286889 steps=  629 RMS= 0.85218E-03 Markov E=    -410.1899768     t=   589215.5
Qu     143828 E=     -410.1900205049 steps=  635 RMS= 0.81928E-03 Markov E=    -410.1900287     t=   589218.0
Qu     143829 E=     -410.1900141307 steps=  306 RMS= 0.87058E-03 Markov E=    -410.1900205     t=   589218.8
Qu     143830 E=     -392.0021305658 steps=  667 RMS= 0.90162E-03 Markov E=    -410.1900141     t=   589221.5
Qu     143831 E=     -380.6334015223 steps=  853 RMS= 0.91950E-03 Markov E=    -410.1900141     t=   589225.1
Qu     143832 E=     -387.5327675482 steps=  666 RMS= 0.79505E-03 Markov E=    -410.1900141     t=   589227.7
Qu     143833 E=     -405.2768574106 steps=  697 RMS= 0.97961E-03 Markov E=    -410.1900141     t=   589230.5
Qu     143834 E=     -394.5125983685 steps=  989 RMS= 0.81441E-03 Markov E=    -410.1900141     t=   589234.9
Qu     143835 E=     -402.4924376605 steps=  486 RMS= 0.81854E-03 Markov E=    -410.1900141     t=   589236.5
Qu     143836 E=     -410.1899443036 steps=  282 RMS= 0.98925E-03 Markov E=    -410.1900141     t=   589237.3
Qu     143837 E=     -405.2715028852 steps=  724 RMS= 0.94713E-03 Markov E=    -410.1899443     t=   589240.2
Qu     143838 E=     -392.7807838292 steps=  909 RMS= 0.81361E-03 Markov E=    -410.1899443     t=   589244.1
Qu     143839 E=     -405.2715428254 steps=  436 RMS= 0.85045E-03 Markov E=    -410.1899443     t=   589245.5
Qu     143840 E=     -410.1900180933 steps=  330 RMS= 0.89836E-03 Markov E=    -410.1899443     t=   589246.4
Qu     143841 E=     -405.2715281596 steps=  467 RMS= 0.98136E-03 Markov E=    -410.1900181     t=   589247.9
Qu     143842 E=     -389.0197769642 steps=  707 RMS= 0.96681E-03 Markov E=    -410.1900181     t=   589250.7
Qu     143843 E=     -405.2715163786 steps=  456 RMS= 0.94959E-03 Markov E=    -410.1900181     t=   589252.2
Qu     143844 E=     -410.1899860623 steps=  308 RMS= 0.79139E-03 Markov E=    -410.1900181     t=   589253.1
Qu     143845 E=     -405.2715325996 steps=  358 RMS= 0.93439E-03 Markov E=    -410.1899861     t=   589254.1
Qu     143846 E=     -410.1900210429 steps=  352 RMS= 0.77818E-03 Markov E=    -410.1899861     t=   589255.1
Qu     143847 E=     -405.2715261039 steps=  707 RMS= 0.88109E-03 Markov E=    -410.1900210     t=   589258.0
Qu     143848 E=     -410.1900236897 steps=  436 RMS= 0.67940E-03 Markov E=    -410.1900210     t=   589259.4
Qu     143849 E=     -405.2715261459 steps=  427 RMS= 0.96962E-03 Markov E=    -410.1900237     t=   589260.8
Qu     143850 E=     -395.9544935317 steps=  551 RMS= 0.99426E-03 Markov E=    -410.1900237     t=   589262.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     143851 E=     -399.4909606985 steps=  756 RMS= 0.97493E-03 Markov E=    -410.1900237     t=   589266.0
Qu     143852 E=     -410.1900190359 steps=  369 RMS= 0.98893E-03 Markov E=    -410.1900237     t=   589267.1
Qu     143853 E=     -394.5135840439 steps=  697 RMS= 0.99211E-03 Markov E=    -410.1900190     t=   589269.8
Qu     143854 E=     -405.2714996141 steps=  406 RMS= 0.89937E-03 Markov E=    -410.1900190     t=   589271.1
Qu     143855 E=     -383.7700384867 steps=  752 RMS= 0.91551E-03 Markov E=    -410.1900190     t=   589274.1
Qu     143856 E=     -395.7159348125 steps=  454 RMS= 0.86670E-03 Markov E=    -410.1900190     t=   589275.6
Qu     143857 E=     -403.7216940509 steps=  478 RMS= 0.76584E-03 Markov E=    -410.1900190     t=   589277.3
Qu     143858 E=     -410.1899947686 steps=  334 RMS= 0.90181E-03 Markov E=    -410.1900190     t=   589278.3
Qu     143859 E=     -405.2714589437 steps=  395 RMS= 0.90251E-03 Markov E=    -410.1899948     t=   589279.5
Qu     143860 E=     -405.2715335282 steps=  465 RMS= 0.75791E-03 Markov E=    -410.1899948     t=   589281.0
Qu     143861 E=     -405.2714927286 steps=  489 RMS= 0.99221E-03 Markov E=    -410.1899948     t=   589282.7
Qu     143862 E=     -391.7213524630 steps=  513 RMS= 0.89654E-03 Markov E=    -410.1899948     t=   589284.5
Qu     143863 E=     -405.2714540438 steps=  487 RMS= 0.80142E-03 Markov E=    -410.1899948     t=   589286.1
Qu     143864 E=     -410.1900152281 steps=  439 RMS= 0.79742E-03 Markov E=    -410.1899948     t=   589287.5
Qu     143865 E=     -410.1900153406 steps=  381 RMS= 0.74047E-03 Markov E=    -410.1900152     t=   589288.6
Qu     143866 E=     -410.1900146182 steps=  351 RMS= 0.80711E-03 Markov E=    -410.1900153     t=   589289.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143867  did not converge
Qu     143867 E=  1644855.5736551670 steps= 9390 RMS= 0.98720E-01 Markov E=    -410.1900146     t=   589342.1
Qu     143868 E=     -410.1900169546 steps=  437 RMS= 0.90656E-03 Markov E=    -410.1900146     t=   589343.5
Qu     143869 E=     -410.1900172125 steps=  352 RMS= 0.87628E-03 Markov E=    -410.1900170     t=   589344.5
Qu     143870 E=     -409.5888668218 steps=  402 RMS= 0.79714E-03 Markov E=    -410.1900172     t=   589345.8
Qu     143871 E=     -389.5751889716 steps=  645 RMS= 0.84904E-03 Markov E=    -409.5888668     t=   589348.3
Qu     143872 E=     -409.5888580199 steps=  359 RMS= 0.98015E-03 Markov E=    -409.5888668     t=   589349.3
Qu     143873 E=     -395.3498258420 steps=  615 RMS= 0.98343E-03 Markov E=    -409.5888580     t=   589351.7
Qu     143874 E=     -409.5888460631 steps=  332 RMS= 0.87347E-03 Markov E=    -409.5888580     t=   589352.6
Qu     143875 E=     -409.5888622816 steps=  386 RMS= 0.98696E-03 Markov E=    -409.5888461     t=   589353.6
Qu     143876 E=     -409.5888273517 steps=  299 RMS= 0.98971E-03 Markov E=    -409.5888623     t=   589354.4
Qu     143877 E=     -405.6143956459 steps=  688 RMS= 0.72369E-03 Markov E=    -409.5888274     t=   589356.8
Qu     143878 E=     -392.9880616872 steps=  477 RMS= 0.75552E-03 Markov E=    -409.5888274     t=   589358.2
Qu     143879 E=     -405.6144222898 steps=  411 RMS= 0.91221E-03 Markov E=    -409.5888274     t=   589359.3
Qu     143880 E=     -397.9773956763 steps=  356 RMS= 0.87443E-03 Markov E=    -409.5888274     t=   589360.3
Qu     143881 E=     -405.6399853520 steps=  526 RMS= 0.88631E-03 Markov E=    -409.5888274     t=   589361.9
Qu     143882 E=     -409.5888746475 steps=  435 RMS= 0.62537E-03 Markov E=    -409.5888274     t=   589363.2
Qu     143883 E=     -405.6144431759 steps=  596 RMS= 0.94078E-03 Markov E=    -409.5888746     t=   589365.1
Qu     143884 E=     -397.9773962295 steps=  398 RMS= 0.97030E-03 Markov E=    -409.5888746     t=   589366.2
Qu     143885 E=     -401.2768784928 steps=  468 RMS= 0.88037E-03 Markov E=    -409.5888746     t=   589367.6
Qu     143886 E=     -388.5582684365 steps=  863 RMS= 0.99229E-03 Markov E=    -409.5888746     t=   589370.6
Qu     143887 E=     -405.6144095496 steps=  432 RMS= 0.92164E-03 Markov E=    -409.5888746     t=   589371.8
Qu     143888 E=     -409.5888605494 steps=  341 RMS= 0.95968E-03 Markov E=    -409.5888746     t=   589372.7
Qu     143889 E=     -390.1308708000 steps=  608 RMS= 0.55072E-03 Markov E=    -409.5888605     t=   589374.7
WARNING - Quench  143890  did not converge
Qu     143890 E=   971907.0761556319 steps=10000 RMS= 0.31171     Markov E=    -409.5888605     t=   589419.4
Qu     143891 E=     -382.5547560247 steps=  444 RMS= 0.72966E-03 Markov E=    -409.5888605     t=   589420.7
Qu     143892 E=   418581.0802707563 steps= 7105 RMS= 0.89337E-03 Markov E=    -409.5888605     t=   589452.7
Qu     143893 E=     -405.6144178570 steps=  456 RMS= 0.96113E-03 Markov E=    -409.5888605     t=   589454.0
Qu     143894 E=     -394.1098997177 steps=  711 RMS= 0.86872E-03 Markov E=    -409.5888605     t=   589456.4
Qu     143895 E=     -409.5888154982 steps=  358 RMS= 0.78910E-03 Markov E=    -409.5888605     t=   589457.4
Qu     143896 E=     -392.5906254849 steps=  531 RMS= 0.80210E-03 Markov E=    -409.5888155     t=   589459.0
Qu     143897 E=     -397.9774008532 steps=  650 RMS= 0.73816E-03 Markov E=    -409.5888155     t=   589461.2
WARNING - Quench  143898  did not converge
Qu     143898 E=   940249.5837301180 steps=10000 RMS=  6.4707     Markov E=    -409.5888155     t=   589506.2
Qu     143899 E=     -394.7497964602 steps=  545 RMS= 0.87241E-03 Markov E=    -409.5888155     t=   589508.0
Qu     143900 E=     -405.6144045478 steps=  518 RMS= 0.95467E-03 Markov E=    -409.5888155     t=   589509.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     143901 E=     -395.3627865600 steps=  737 RMS= 0.86712E-03 Markov E=    -409.5888155     t=   589512.2
Qu     143902 E=     -405.6144031278 steps=  476 RMS= 0.97476E-03 Markov E=    -409.5888155     t=   589513.6
Qu     143903 E=     -405.6147097082 steps=  609 RMS= 0.75735E-03 Markov E=    -409.5888155     t=   589515.6
Qu     143904 E=     -395.3713257778 steps=  837 RMS= 0.66355E-03 Markov E=    -409.5888155     t=   589518.5
Qu     143905 E=     -400.5833855734 steps=  510 RMS= 0.65910E-03 Markov E=    -409.5888155     t=   589520.1
Qu     143906 E=     -409.5888751278 steps=  353 RMS= 0.87793E-03 Markov E=    -409.5888155     t=   589521.1
Qu     143907 E=     -398.4408179664 steps=  451 RMS= 0.85809E-03 Markov E=    -409.5888751     t=   589522.4
Qu     143908 E=     -409.5888447509 steps=  319 RMS= 0.91501E-03 Markov E=    -409.5888751     t=   589523.2
Qu     143909 E=     -396.3581351110 steps=  931 RMS= 0.99244E-03 Markov E=    -409.5888448     t=   589526.7
Qu     143910 E=     -409.5888691612 steps=  389 RMS= 0.88285E-03 Markov E=    -409.5888448     t=   589527.8
Qu     143911 E=     -409.2877142394 steps=  838 RMS= 0.69708E-03 Markov E=    -409.5888692     t=   589530.7
Qu     143912 E=     -409.5888168119 steps=  304 RMS= 0.95020E-03 Markov E=    -409.5888692     t=   589531.5
Qu     143913 E=     -409.5888613543 steps=  356 RMS= 0.89170E-03 Markov E=    -409.5888168     t=   589532.5
Qu     143914 E=     -405.6144163608 steps=  542 RMS= 0.90735E-03 Markov E=    -409.5888614     t=   589534.2
Qu     143915 E=     -405.6144139835 steps=  710 RMS= 0.83098E-03 Markov E=    -409.5888614     t=   589536.7
Qu     143916 E=     -409.5888647621 steps=  386 RMS= 0.83822E-03 Markov E=    -409.5888614     t=   589537.7
Qu     143917 E=     -409.5888699585 steps=  341 RMS= 0.87091E-03 Markov E=    -409.5888648     t=   589538.6
Qu     143918 E=     -405.6144068476 steps=  457 RMS= 0.95819E-03 Markov E=    -409.5888700     t=   589540.0
Qu     143919 E=     -409.5888555140 steps=  332 RMS= 0.99916E-03 Markov E=    -409.5888700     t=   589540.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143920  did not converge
Qu     143920 E=     -396.5119035000 steps=  985 RMS= 0.95666E-02 Markov E=    -409.5888555     t=   589544.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143921  did not converge
Qu     143921 E=   557883.4868113961 steps= 7355 RMS= 0.50012E-02 Markov E=    -409.5888555     t=   589578.1
Qu     143922 E=     -401.2768753931 steps=  422 RMS= 0.91740E-03 Markov E=    -409.5888555     t=   589579.3
Qu     143923 E=     -386.9437503519 steps=  715 RMS= 0.90502E-03 Markov E=    -409.5888555     t=   589581.7
Qu     143924 E=     -405.6143931343 steps=  395 RMS= 0.71124E-03 Markov E=    -409.5888555     t=   589582.8
Qu     143925 E=     -409.5888230787 steps=  358 RMS= 0.90551E-03 Markov E=    -405.6143931     t=   589583.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143926  did not converge
Qu     143926 E=   557871.5472155502 steps= 4071 RMS= 0.10024E-01 Markov E=    -409.5888231     t=   589602.0
Qu     143927 E=     -391.5966799178 steps=  764 RMS= 0.99690E-03 Markov E=    -409.5888231     t=   589604.8
Qu     143928 E=     -405.7186224941 steps=  726 RMS= 0.99482E-03 Markov E=    -409.5888231     t=   589607.3
Qu     143929 E=     -405.4059952472 steps=  622 RMS= 0.99311E-03 Markov E=    -409.5888231     t=   589609.3
Qu     143930 E=     -409.5888695559 steps=  334 RMS= 0.99729E-03 Markov E=    -409.5888231     t=   589610.1
Qu     143931 E=     -397.9774132630 steps=  372 RMS= 0.68658E-03 Markov E=    -409.5888696     t=   589611.1
Qu     143932 E=     -405.6143986579 steps=  545 RMS= 0.93294E-03 Markov E=    -409.5888696     t=   589612.8
Qu     143933 E=     -409.5888603588 steps=  310 RMS= 0.86228E-03 Markov E=    -409.5888696     t=   589613.6
Qu     143934 E=     -384.7108989859 steps=  877 RMS= 0.59284E-03 Markov E=    -409.5888604     t=   589616.7
Qu     143935 E=     -409.5888255910 steps=  250 RMS= 0.98323E-03 Markov E=    -409.5888604     t=   589617.3
Qu     143936 E=     -401.2547522383 steps=  509 RMS= 0.87418E-03 Markov E=    -409.5888256     t=   589618.8
Qu     143937 E=     -407.9924296115 steps=  339 RMS= 0.97983E-03 Markov E=    -409.5888256     t=   589619.7
Qu     143938 E=     -405.6144120811 steps=  556 RMS= 0.78081E-03 Markov E=    -409.5888256     t=   589621.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  143939  did not converge
Qu     143939 E=     -389.5986546356 steps=  994 RMS= 0.20556E-01 Markov E=    -409.5888256     t=   589625.1
Qu     143940 E=     -405.6144071733 steps=  546 RMS= 0.93856E-03 Markov E=    -409.5888256     t=   589626.8
Qu     143941 E=     -405.6143953553 steps=  707 RMS= 0.76432E-03 Markov E=    -409.5888256     t=   589629.2
Qu     143942 E=     -409.5888722559 steps=  418 RMS= 0.97301E-03 Markov E=    -409.5888256     t=   589630.4
Qu     143943 E=     -392.2574545548 steps=  713 RMS= 0.99929E-03 Markov E=    -409.5888723     t=   589632.9
Qu     143944 E=     -405.6143723798 steps=  456 RMS= 0.79230E-03 Markov E=    -409.5888723     t=   589634.2
Qu     143945 E=     -409.5888744330 steps=  361 RMS= 0.70354E-03 Markov E=    -409.5888723     t=   589635.2
Qu     143946 E=     -409.5888576646 steps=  336 RMS= 0.95146E-03 Markov E=    -409.5888744     t=   589636.1
Qu     143947 E=     -395.2484644112 steps=  627 RMS= 0.87376E-03 Markov E=    -409.5888577     t=   589638.1
Qu     143948 E=     -409.5888751520 steps=  385 RMS= 0.86785E-03 Markov E=    -409.5888577     t=   589639.2
Qu     143949 E=     -405.6144236961 steps=  530 RMS= 0.91449E-03 Markov E=    -409.5888752     t=   589640.9
Qu     143950 E=     -409.5888477813 steps=  381 RMS= 0.97687E-03 Markov E=    -409.5888752     t=   589641.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     143951 E=     -405.7274974136 steps=  645 RMS= 0.94808E-03 Markov E=    -409.5888478     t=   589644.0
Qu     143952 E=     -409.5888393866 steps=  331 RMS= 0.99007E-03 Markov E=    -409.5888478     t=   589644.9
Qu     143953 E=     -405.6144028150 steps=  568 RMS= 0.79774E-03 Markov E=    -409.5888394     t=   589646.7
Qu     143954 E=     -385.5130422812 steps=  738 RMS= 0.93084E-03 Markov E=    -409.5888394     t=   589649.2
Qu     143955 E=     -405.6143972004 steps=  502 RMS= 0.97552E-03 Markov E=    -409.5888394     t=   589650.7
Qu     143956 E=     -397.8364392189 steps=  699 RMS= 0.71899E-03 Markov E=    -409.5888394     t=   589653.0
Qu     143957 E=     -409.6189149553 steps=  771 RMS= 0.77074E-03 Markov E=    -409.5888394     t=   589655.7
Qu     143958 E=     -393.1261564905 steps=  590 RMS= 0.82457E-03 Markov E=    -409.6189150     t=   589657.6
Qu     143959 E=     -405.6143672405 steps=  614 RMS= 0.91071E-03 Markov E=    -409.6189150     t=   589659.6
Qu     143960 E=     -405.6144138579 steps=  423 RMS= 0.92608E-03 Markov E=    -409.6189150     t=   589660.8
Qu     143961 E=     -405.6144148815 steps=  533 RMS= 0.97350E-03 Markov E=    -409.6189150     t=   589662.5
Qu     143962 E=     -406.6456042103 steps=  439 RMS= 0.83961E-03 Markov E=    -409.6189150     t=   589663.7
Qu     143963 E=     -409.5888564855 steps=  347 RMS= 0.96276E-03 Markov E=    -409.6189150     t=   589664.7
Qu     143964 E=     -405.6143083849 steps=  671 RMS= 0.90884E-03 Markov E=    -409.5888565     t=   589666.9
Qu     143965 E=     -397.9773717504 steps=  392 RMS= 0.98658E-03 Markov E=    -409.5888565     t=   589668.0
Qu     143966 E=     -405.6143700770 steps=  643 RMS= 0.87680E-03 Markov E=    -409.5888565     t=   589670.1
Qu     143967 E=     -396.4033669463 steps=  820 RMS= 0.93925E-03 Markov E=    -409.5888565     t=   589673.0
Qu     143968 E=     -400.2677856656 steps=  499 RMS= 0.95471E-03 Markov E=    -409.5888565     t=   589674.6
Qu     143969 E=     -405.6143968931 steps=  574 RMS= 0.83652E-03 Markov E=    -409.5888565     t=   589676.5
Qu     143970 E=     -401.2547181716 steps=  756 RMS= 0.87637E-03 Markov E=    -409.5888565     t=   589679.1
Qu     143971 E=     -405.6143866174 steps=  523 RMS= 0.82487E-03 Markov E=    -409.5888565     t=   589680.8
Qu     143972 E=     -405.6144172873 steps=  477 RMS= 0.71783E-03 Markov E=    -409.5888565     t=   589682.2
Qu     143973 E=     -409.5888695256 steps=  356 RMS= 0.95139E-03 Markov E=    -409.5888565     t=   589683.1
Qu     143974 E=     -409.5888681801 steps=  425 RMS= 0.81456E-03 Markov E=    -409.5888695     t=   589684.4
Qu     143975 E=     -409.5888574903 steps=  389 RMS= 0.85002E-03 Markov E=    -409.5888682     t=   589685.4
Qu     143976 E=     -405.6144091027 steps=  521 RMS= 0.99034E-03 Markov E=    -409.5888575     t=   589687.1
Qu     143977 E=     -405.6143820656 steps=  455 RMS= 0.97550E-03 Markov E=    -409.5888575     t=   589688.4
Qu     143978 E=     -409.5888627017 steps=  338 RMS= 0.98629E-03 Markov E=    -409.5888575     t=   589689.3
Qu     143979 E=     -409.5888562971 steps=  413 RMS= 0.91153E-03 Markov E=    -409.5888627     t=   589690.5
Qu     143980 E=     -397.9774096944 steps=  382 RMS= 0.95700E-03 Markov E=    -409.5888563     t=   589691.5
Qu     143981 E=     -405.6244402894 steps=  754 RMS= 0.81204E-03 Markov E=    -409.5888563     t=   589694.1
Qu     143982 E=     -405.6143996786 steps=  459 RMS= 0.94973E-03 Markov E=    -409.5888563     t=   589695.4
Qu     143983 E=     -380.2689776072 steps=  900 RMS= 0.95739E-03 Markov E=    -409.5888563     t=   589698.7
Qu     143984 E=     -405.6400376110 steps=  736 RMS= 0.61034E-03 Markov E=    -409.5888563     t=   589701.2
Qu     143985 E=     -409.5888853747 steps=  512 RMS= 0.79212E-03 Markov E=    -409.5888563     t=   589702.8
Qu     143986 E=     -401.2547264386 steps=  672 RMS= 0.80516E-03 Markov E=    -409.5888854     t=   589705.1
Qu     143987 E=     -397.8968747121 steps=  663 RMS= 0.91056E-03 Markov E=    -409.5888854     t=   589707.3
Qu     143988 E=     -405.2715086096 steps=  474 RMS= 0.92147E-03 Markov E=    -409.5888854     t=   589708.7
Qu     143989 E=     -405.6143946354 steps=  421 RMS= 0.98759E-03 Markov E=    -409.5888854     t=   589709.9
WARNING - Quench  143990  did not converge
Qu     143990 E=   971907.7999138582 steps=10000 RMS= 0.74665     Markov E=    -409.5888854     t=   589754.6
Qu     143991 E=     -409.5888802349 steps=  618 RMS= 0.96663E-03 Markov E=    -409.5888854     t=   589756.6
Qu     143992 E=     -388.8232693636 steps=  938 RMS= 0.74250E-03 Markov E=    -409.5888802     t=   589759.9
Qu     143993 E=     -409.5888721618 steps=  367 RMS= 0.97556E-03 Markov E=    -409.5888802     t=   589760.9
Qu     143994 E=     -401.2547332464 steps=  645 RMS= 0.99980E-03 Markov E=    -409.5888722     t=   589763.1
Qu     143995 E=     -393.1262215855 steps=  605 RMS= 0.93076E-03 Markov E=    -409.5888722     t=   589765.1
Qu     143996 E=     3314.4548539063 steps=  747 RMS= 0.84398E-03 Markov E=    -409.5888722     t=   589767.7
Qu     143997 E=     -396.7884495550 steps=  650 RMS= 0.96191E-03 Markov E=    -409.5888722     t=   589769.8
Qu     143998 E=     -403.2767104140 steps=  547 RMS= 0.97461E-03 Markov E=    -409.5888722     t=   589771.6
Qu     143999 E=     -409.5888747689 steps=  448 RMS= 0.99274E-03 Markov E=    -409.5888722     t=   589772.8
Qu     144000 E=     -405.6143884489 steps=  601 RMS= 0.93323E-03 Markov E=    -409.5888748     t=   589774.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     144001 E=     -405.6143986613 steps=  495 RMS= 0.91385E-03 Markov E=    -409.5888748     t=   589776.4
Qu     144002 E=     -405.6143467777 steps=  612 RMS= 0.98280E-03 Markov E=    -409.5888748     t=   589778.4
Qu     144003 E=     -409.5888827366 steps=  449 RMS= 0.98883E-03 Markov E=    -409.5888748     t=   589779.7
Qu     144004 E=     -409.5888635655 steps=  380 RMS= 0.72783E-03 Markov E=    -409.5888827     t=   589780.7
Qu     144005 E=     -397.9774078204 steps=  527 RMS= 0.78461E-03 Markov E=    -409.5888636     t=   589782.3
Qu     144006 E=     -385.4913742838 steps=  650 RMS= 0.92436E-03 Markov E=    -409.5888636     t=   589784.4
Qu     144007 E=     -405.6143943925 steps=  524 RMS= 0.79947E-03 Markov E=    -409.5888636     t=   589786.1
Qu     144008 E=     -404.6838242374 steps=  851 RMS= 0.77588E-03 Markov E=    -409.5888636     t=   589789.0
Qu     144009 E=     -409.5888555975 steps=  369 RMS= 0.90846E-03 Markov E=    -409.5888636     t=   589790.0
Qu     144010 E=     -409.5888428046 steps=  464 RMS= 0.90813E-03 Markov E=    -409.5888556     t=   589791.4
Qu     144011 E=     -405.6143668135 steps=  784 RMS= 0.89122E-03 Markov E=    -409.5888428     t=   589794.2
Qu     144012 E=     -408.4666170854 steps=  418 RMS= 0.77346E-03 Markov E=    -409.5888428     t=   589795.3
Qu     144013 E=     -409.5888724846 steps=  346 RMS= 0.98278E-03 Markov E=    -409.5888428     t=   589796.3
Qu     144014 E=     -410.1900169668 steps=  464 RMS= 0.98860E-03 Markov E=    -409.5888725     t=   589797.6
Qu     144015 E=     -410.1900105175 steps=  361 RMS= 0.87196E-03 Markov E=    -410.1900170     t=   589798.6
Qu     144016 E=     -400.1744505162 steps=  407 RMS= 0.86888E-03 Markov E=    -410.1900105     t=   589799.8
Qu     144017 E=     -405.2715027122 steps=  564 RMS= 0.89348E-03 Markov E=    -410.1900105     t=   589801.6
Qu     144018 E=     -410.1899909710 steps=  375 RMS= 0.93693E-03 Markov E=    -410.1900105     t=   589802.6
Qu     144019 E=     -410.1900154985 steps=  392 RMS= 0.89177E-03 Markov E=    -410.1899910     t=   589803.7
Qu     144020 E=     -405.2715272232 steps=  377 RMS= 0.99583E-03 Markov E=    -410.1900155     t=   589804.7
Qu     144021 E=     -409.8429220743 steps=  548 RMS= 0.90440E-03 Markov E=    -410.1900155     t=   589806.5
Qu     144022 E=     -409.8429233553 steps=  314 RMS= 0.70737E-03 Markov E=    -409.8429221     t=   589807.3
Qu     144023 E=     -392.7744364717 steps=  642 RMS= 0.78961E-03 Markov E=    -409.8429234     t=   589809.4
Qu     144024 E=     -405.0076063593 steps=  460 RMS= 0.99522E-03 Markov E=    -409.8429234     t=   589810.8
WARNING - Quench  144025  did not converge
Qu     144025 E=  2049763.7153230180 steps=10000 RMS= 0.61940E-01 Markov E=    -409.8429234     t=   589855.8
Qu     144026 E=     -399.7265354424 steps=  342 RMS= 0.80280E-03 Markov E=    -409.8429234     t=   589856.7
Qu     144027 E=     -394.5127704971 steps=  827 RMS= 0.84306E-03 Markov E=    -409.8429234     t=   589859.6
Qu     144028 E=     -409.8429101626 steps=  337 RMS= 0.90781E-03 Markov E=    -409.8429234     t=   589860.4
WARNING - Quench  144029  did not converge
Qu     144029 E=  1014858.4507062980 steps=10000 RMS= 0.52569     Markov E=    -409.8429102     t=   589905.8
Qu     144030 E=     -407.0916552892 steps=  438 RMS= 0.97576E-03 Markov E=    -409.8429102     t=   589907.1
Qu     144031 E=     -399.4918257884 steps=  751 RMS= 0.91905E-03 Markov E=    -409.8429102     t=   589909.7
Qu     144032 E=     -402.5917949569 steps=  627 RMS= 0.92545E-03 Markov E=    -409.8429102     t=   589911.8
Qu     144033 E=     -405.0075687571 steps=  697 RMS= 0.89853E-03 Markov E=    -409.8429102     t=   589914.2
Qu     144034 E=     -409.8429034140 steps=  399 RMS= 0.74111E-03 Markov E=    -409.8429102     t=   589915.3
Qu     144035 E=     -394.6107601861 steps=  483 RMS= 0.92319E-03 Markov E=    -409.8429034     t=   589916.7
Qu     144036 E=     -409.8428955321 steps=  351 RMS= 0.99256E-03 Markov E=    -409.8429034     t=   589917.7
Qu     144037 E=     -405.0075565354 steps=  612 RMS= 0.74763E-03 Markov E=    -409.8428955     t=   589919.7
Qu     144038 E=     -405.0075914530 steps=  488 RMS= 0.98394E-03 Markov E=    -409.8428955     t=   589921.2
Qu     144039 E=     -409.9463670939 steps=  821 RMS= 0.95651E-03 Markov E=    -409.8428955     t=   589924.1
Qu     144040 E=     -408.4666148676 steps=  470 RMS= 0.92264E-03 Markov E=    -409.9463671     t=   589925.5
Qu     144041 E=     -390.2909112610 steps=  643 RMS= 0.87321E-03 Markov E=    -409.9463671     t=   589927.6
Qu     144042 E=     -393.4638053971 steps=  898 RMS= 0.79051E-03 Markov E=    -409.9463671     t=   589930.8
Qu     144043 E=     -389.7237312791 steps=  908 RMS= 0.50979E-03 Markov E=    -409.9463671     t=   589934.1
Qu     144044 E=     -409.8429034497 steps=  399 RMS= 0.88566E-03 Markov E=    -409.9463671     t=   589935.3
Qu     144045 E=     -402.6982674481 steps=  429 RMS= 0.79879E-03 Markov E=    -409.8429034     t=   589936.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144046  did not converge
Qu     144046 E=   407358.9437612748 steps= 5109 RMS= 0.11341E-01 Markov E=    -409.8429034     t=   589959.5
Qu     144047 E=     -409.8428830130 steps=  506 RMS= 0.86136E-03 Markov E=    -409.8429034     t=   589961.1
Qu     144048 E=     -400.2994217003 steps=  738 RMS= 0.91598E-03 Markov E=    -409.8428830     t=   589963.6
Qu     144049 E=     -397.3524393878 steps=  539 RMS= 0.94788E-03 Markov E=    -409.8428830     t=   589965.3
Qu     144050 E=     -405.0075943500 steps=  426 RMS= 0.97737E-03 Markov E=    -409.8428830     t=   589966.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     144051 E=     -409.8428997021 steps=  452 RMS= 0.91902E-03 Markov E=    -409.8428830     t=   589967.9
Qu     144052 E=     -393.4663212754 steps=  760 RMS= 0.80004E-03 Markov E=    -409.8428997     t=   589970.5
Qu     144053 E=     -409.8429167759 steps=  384 RMS= 0.85054E-03 Markov E=    -409.8428997     t=   589971.6
Qu     144054 E=     -405.0075422200 steps=  642 RMS= 0.65747E-03 Markov E=    -409.8429168     t=   589973.8
Qu     144055 E=     -386.2897135866 steps=  643 RMS= 0.94162E-03 Markov E=    -409.8429168     t=   589975.9
Qu     144056 E=     -399.2292265148 steps=  545 RMS= 0.75078E-03 Markov E=    -409.8429168     t=   589977.6
Qu     144057 E=     -390.9465670827 steps=  756 RMS= 0.80608E-03 Markov E=    -409.8429168     t=   589980.3
Qu     144058 E=     -409.8428959969 steps=  406 RMS= 0.94459E-03 Markov E=    -409.8429168     t=   589981.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144059  did not converge
Qu     144059 E=     -392.4412041917 steps=  988 RMS= 0.13653E-01 Markov E=    -409.8428960     t=   589985.1
WARNING - Quench  144060  did not converge
Qu     144060 E=   919930.4330230991 steps=10000 RMS= 0.97338     Markov E=    -409.8428960     t=   590029.1
Qu     144061 E=     -409.8428887805 steps=  494 RMS= 0.93423E-03 Markov E=    -409.8428960     t=   590030.6
Qu     144062 E=     -397.8915013945 steps=  719 RMS= 0.86650E-03 Markov E=    -409.8428888     t=   590033.1
Qu     144063 E=     -409.8428414817 steps=  542 RMS= 0.89411E-03 Markov E=    -409.8428888     t=   590034.8
Qu     144064 E=     -397.8925488812 steps=  743 RMS= 0.98193E-03 Markov E=    -409.8428415     t=   590037.4
Qu     144065 E=     -405.0075779120 steps=  626 RMS= 0.54360E-03 Markov E=    -409.8428415     t=   590039.5
Qu     144066 E=     -389.4996309023 steps=  752 RMS= 0.74124E-03 Markov E=    -409.8428415     t=   590042.1
Qu     144067 E=     -409.8429081370 steps=  532 RMS= 0.90837E-03 Markov E=    -409.8428415     t=   590043.7
Qu     144068 E=     -409.8429019629 steps=  483 RMS= 0.87246E-03 Markov E=    -409.8429081     t=   590045.2
Qu     144069 E=     -399.7265469826 steps=  461 RMS= 0.58627E-03 Markov E=    -409.8429020     t=   590046.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144070  did not converge
Qu     144070 E=  1014866.5629254260 steps= 9763 RMS= 0.38831E-01 Markov E=    -409.8429020     t=   590090.7
Qu     144071 E=     -409.8430530889 steps=  689 RMS= 0.98387E-03 Markov E=    -409.8429020     t=   590093.0
Qu     144072 E=     -388.2495553621 steps=  706 RMS= 0.63467E-03 Markov E=    -409.8430531     t=   590095.4
Qu     144073 E=     -403.3903197990 steps=  388 RMS= 0.86041E-03 Markov E=    -409.8430531     t=   590096.5
Qu     144074 E=     -405.0076270464 steps=  491 RMS= 0.69482E-03 Markov E=    -409.8430531     t=   590098.0
Qu     144075 E=     -409.8429107578 steps=  378 RMS= 0.76739E-03 Markov E=    -409.8430531     t=   590099.0
Qu     144076 E=     -409.8416363997 steps=  484 RMS= 0.80579E-03 Markov E=    -409.8429108     t=   590100.4
Qu     144077 E=     -405.0073740214 steps=  552 RMS= 0.76113E-03 Markov E=    -409.8416364     t=   590102.2
Qu     144078 E=     -380.6880091910 steps=  726 RMS= 0.85796E-03 Markov E=    -405.0073740     t=   590104.6
Qu     144079 E=     -405.0075968439 steps=  373 RMS= 0.91708E-03 Markov E=    -405.0073740     t=   590105.6
Qu     144080 E=     -387.1752797413 steps=  598 RMS= 0.97385E-03 Markov E=    -405.0075968     t=   590107.6
Qu     144081 E=     -409.8429047998 steps=  524 RMS= 0.97653E-03 Markov E=    -405.0075968     t=   590109.2
Qu     144082 E=     -405.2715417983 steps=  550 RMS= 0.60310E-03 Markov E=    -409.8429048     t=   590111.0
Qu     144083 E=     -399.7262715010 steps=  635 RMS= 0.92493E-03 Markov E=    -409.8429048     t=   590113.1
Qu     144084 E=     -393.3125325886 steps=  648 RMS= 0.99130E-03 Markov E=    -409.8429048     t=   590115.3
Qu     144085 E=     -403.3903001445 steps=  507 RMS= 0.94872E-03 Markov E=    -409.8429048     t=   590116.9
Qu     144086 E=     -405.0075081037 steps=  511 RMS= 0.98131E-03 Markov E=    -409.8429048     t=   590118.4
Qu     144087 E=     -396.5344434847 steps=  889 RMS= 0.86827E-03 Markov E=    -409.8429048     t=   590121.6
Qu     144088 E=     -391.1266108225 steps=  683 RMS= 0.94307E-03 Markov E=    -409.8429048     t=   590123.9
Qu     144089 E=     -409.8429205015 steps=  436 RMS= 0.95660E-03 Markov E=    -409.8429048     t=   590125.2
Qu     144090 E=     -405.0076049026 steps=  472 RMS= 0.92833E-03 Markov E=    -409.8429205     t=   590126.5
Qu     144091 E=     -409.8429583937 steps=  756 RMS= 0.64817E-03 Markov E=    -409.8429205     t=   590129.2
Qu     144092 E=     -380.1717869948 steps=  873 RMS= 0.91079E-03 Markov E=    -409.8429584     t=   590132.3
Qu     144093 E=     -409.8429272141 steps=  751 RMS= 0.97824E-03 Markov E=    -409.8429584     t=   590135.0
Qu     144094 E=     -376.7078796825 steps=  859 RMS= 0.76385E-03 Markov E=    -409.8429272     t=   590138.1
Qu     144095 E=     -409.8429274694 steps=  684 RMS= 0.99786E-03 Markov E=    -409.8429272     t=   590140.9
Qu     144096 E=     -390.3427450292 steps=  762 RMS= 0.87498E-03 Markov E=    -409.8429275     t=   590144.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144097  did not converge
Qu     144097 E=   407362.2840418904 steps= 6741 RMS= 0.38658E-02 Markov E=    -409.8429275     t=   590181.3
Qu     144098 E=     -405.0076148540 steps=  435 RMS= 0.93636E-03 Markov E=    -409.8429275     t=   590182.7
Qu     144099 E=     -408.4665985374 steps=  387 RMS= 0.93684E-03 Markov E=    -409.8429275     t=   590183.9
Qu     144100 E=     -405.0076110100 steps=  442 RMS= 0.86391E-03 Markov E=    -409.8429275     t=   590185.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144101  did not converge
Qu     144101 E=  1488116.2190058000 steps= 8557 RMS= 0.36604E-01 Markov E=    -409.8429275     t=   590232.7
Qu     144102 E=     -405.0076135060 steps=  451 RMS= 0.69539E-03 Markov E=    -409.8429275     t=   590234.1
Qu     144103 E=     -405.0076269275 steps=  574 RMS= 0.98503E-03 Markov E=    -409.8429275     t=   590236.2
Qu     144104 E=     -409.8429190367 steps=  391 RMS= 0.97811E-03 Markov E=    -409.8429275     t=   590237.4
Qu     144105 E=     -409.8428998395 steps=  390 RMS= 0.97641E-03 Markov E=    -409.8429190     t=   590238.6
WARNING - Quench  144106  did not converge
Qu     144106 E=   557103.5855453226 steps=10000 RMS= 0.97325     Markov E=    -409.8428998     t=   590292.0
Qu     144107 E=     -405.0073396081 steps=  464 RMS= 0.75214E-03 Markov E=    -409.8428998     t=   590293.5
Qu     144108 E=     -409.8429069347 steps=  367 RMS= 0.99764E-03 Markov E=    -409.8428998     t=   590294.6
Qu     144109 E=     -405.0076195059 steps=  410 RMS= 0.68938E-03 Markov E=    -409.8429069     t=   590295.9
Qu     144110 E=     -405.0075869771 steps=  421 RMS= 0.83339E-03 Markov E=    -409.8429069     t=   590297.2
Qu     144111 E=     -409.8428434976 steps=  308 RMS= 0.99984E-03 Markov E=    -409.8429069     t=   590298.0
Qu     144112 E=     -409.8428901038 steps=  351 RMS= 0.92740E-03 Markov E=    -409.8428435     t=   590299.1
Qu     144113 E=     -384.8520392916 steps=  683 RMS= 0.93489E-03 Markov E=    -409.8428901     t=   590301.8
Qu     144114 E=     -409.8630351092 steps=  798 RMS= 0.98113E-03 Markov E=    -409.8428901     t=   590305.2
Qu     144115 E=     -409.8429320337 steps=  914 RMS= 0.50902E-03 Markov E=    -409.8630351     t=   590309.2
Qu     144116 E=     -409.8429344392 steps=  992 RMS= 0.84596E-03 Markov E=    -409.8429320     t=   590313.8
Qu     144117 E=     -409.8428832541 steps=  537 RMS= 0.98183E-03 Markov E=    -409.8429344     t=   590315.7
Qu     144118 E=     -409.8429270388 steps=  879 RMS= 0.70072E-03 Markov E=    -409.8428833     t=   590319.5
Qu     144119 E=     -400.0108077343 steps=  774 RMS= 0.69100E-03 Markov E=    -409.8429270     t=   590322.7
Qu     144120 E=     -409.8428661531 steps=  342 RMS= 0.94204E-03 Markov E=    -409.8429270     t=   590323.7
Qu     144121 E=     -405.0076255184 steps=  591 RMS= 0.97320E-03 Markov E=    -409.8428662     t=   590325.9
Qu     144122 E=     -405.2712826980 steps=  625 RMS= 0.92711E-03 Markov E=    -409.8428662     t=   590328.3
WARNING - Quench  144123  did not converge
Qu     144123 E=   940255.5889147292 steps=10000 RMS=  2.8619     Markov E=    -409.8428662     t=   590383.9
Qu     144124 E=     -409.8428939164 steps=  411 RMS= 0.77229E-03 Markov E=    -409.8428662     t=   590385.2
Qu     144125 E=     -409.8429057940 steps=  296 RMS= 0.86267E-03 Markov E=    -409.8428939     t=   590386.0
Qu     144126 E=     -410.1900126319 steps=  460 RMS= 0.81678E-03 Markov E=    -409.8429058     t=   590387.5
Qu     144127 E=     -406.4297293151 steps=  429 RMS= 0.99739E-03 Markov E=    -410.1900126     t=   590388.8
Qu     144128 E=     -390.8580422116 steps=  603 RMS= 0.99188E-03 Markov E=    -410.1900126     t=   590391.1
Qu     144129 E=     -410.1900015397 steps=  310 RMS= 0.96895E-03 Markov E=    -410.1900126     t=   590392.0
Qu     144130 E=     -391.7138968576 steps=  587 RMS= 0.98861E-03 Markov E=    -410.1900015     t=   590394.1
Qu     144131 E=     -401.9209720379 steps=  408 RMS= 0.93261E-03 Markov E=    -410.1900015     t=   590395.4
Qu     144132 E=     -407.0916539280 steps=  494 RMS= 0.94969E-03 Markov E=    -410.1900015     t=   590397.1
Qu     144133 E=     -410.1900064362 steps=  381 RMS= 0.96202E-03 Markov E=    -410.1900015     t=   590398.2
Qu     144134 E=     -405.2715445801 steps=  516 RMS= 0.69143E-03 Markov E=    -410.1900064     t=   590400.0
Qu     144135 E=     -394.2440769728 steps=  690 RMS= 0.61271E-03 Markov E=    -410.1900064     t=   590402.8
Qu     144136 E=     -405.2717682874 steps=  663 RMS= 0.93294E-03 Markov E=    -410.1900064     t=   590405.3
Qu     144137 E=     -410.1900054719 steps=  317 RMS= 0.90130E-03 Markov E=    -410.1900064     t=   590406.2
Qu     144138 E=     -388.7770952733 steps=  711 RMS= 0.78085E-03 Markov E=    -410.1900055     t=   590409.0
Qu     144139 E=     -389.5506510655 steps=  593 RMS= 0.83156E-03 Markov E=    -410.1900055     t=   590411.3
Qu     144140 E=     -409.5888690390 steps=  456 RMS= 0.80837E-03 Markov E=    -410.1900055     t=   590412.8
Qu     144141 E=     -384.9540957154 steps=  607 RMS= 0.88863E-03 Markov E=    -409.5888690     t=   590415.0
Qu     144142 E=     -403.0821743893 steps=  734 RMS= 0.81181E-03 Markov E=    -409.5888690     t=   590418.0
Qu     144143 E=     -405.6144069901 steps=  481 RMS= 0.89834E-03 Markov E=    -409.5888690     t=   590419.6
Qu     144144 E=     -405.6144110696 steps=  556 RMS= 0.90322E-03 Markov E=    -409.5888690     t=   590421.7
Qu     144145 E=     -384.7847349636 steps=  714 RMS= 0.64486E-03 Markov E=    -409.5888690     t=   590424.5
Qu     144146 E=     -402.5066381125 steps=  501 RMS= 0.96564E-03 Markov E=    -409.5888690     t=   590426.3
Qu     144147 E=     -405.6144231451 steps=  626 RMS= 0.62048E-03 Markov E=    -409.5888690     t=   590428.7
Qu     144148 E=     -409.5888383800 steps=  313 RMS= 0.80935E-03 Markov E=    -409.5888690     t=   590429.6
Qu     144149 E=     -409.5888784129 steps=  405 RMS= 0.97180E-03 Markov E=    -409.5888384     t=   590430.9
Qu     144150 E=     -405.6144172024 steps=  482 RMS= 0.93326E-03 Markov E=    -409.5888784     t=   590432.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     144151 E=     -386.3182059922 steps= 1022 RMS= 0.94831E-03 Markov E=    -405.6144172     t=   590437.0
Qu     144152 E=     -405.6143996317 steps=  648 RMS= 0.64486E-03 Markov E=    -405.6144172     t=   590439.5
Qu     144153 E=     -403.2484386043 steps=  415 RMS= 0.69552E-03 Markov E=    -405.6143996     t=   590440.8
Qu     144154 E=     -405.6142889421 steps=  710 RMS= 0.98498E-03 Markov E=    -405.6143996     t=   590443.7
Qu     144155 E=     -400.1165224018 steps=  418 RMS= 0.89261E-03 Markov E=    -405.6142889     t=   590445.0
Qu     144156 E=     -379.5772457557 steps=  837 RMS= 0.88945E-03 Markov E=    -405.6142889     t=   590448.6
Qu     144157 E=     -405.6143829573 steps=  500 RMS= 0.97955E-03 Markov E=    -405.6142889     t=   590450.3
Qu     144158 E=     -394.1486257292 steps=  563 RMS= 0.94901E-03 Markov E=    -405.6143830     t=   590452.4
Qu     144159 E=     -405.8059274319 steps=  710 RMS= 0.86022E-03 Markov E=    -405.6143830     t=   590455.3
Qu     144160 E=     -405.4313980222 steps=  786 RMS= 0.89520E-03 Markov E=    -405.8059274     t=   590458.6
Qu     144161 E=     -405.6143872131 steps=  435 RMS= 0.99690E-03 Markov E=    -405.4313980     t=   590460.0
WARNING - Quench  144162  did not converge
Qu     144162 E=   557887.3579884074 steps=10000 RMS= 0.72057E-01 Markov E=    -405.6143872     t=   590515.7
Qu     144163 E=     -409.5888775176 steps=  510 RMS= 0.79490E-03 Markov E=    -405.6143872     t=   590517.5
Qu     144164 E=     -397.0196753495 steps=  547 RMS= 0.83066E-03 Markov E=    -409.5888775     t=   590519.5
Qu     144165 E=     -405.6143941414 steps=  433 RMS= 0.91886E-03 Markov E=    -409.5888775     t=   590520.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144166  did not converge
Qu     144166 E=     -393.8671682294 steps=  990 RMS= 0.81124E-01 Markov E=    -409.5888775     t=   590525.3
Qu     144167 E=     -405.6168581432 steps=  678 RMS= 0.88640E-03 Markov E=    -409.5888775     t=   590527.9
Qu     144168 E=     -409.5888617404 steps=  428 RMS= 0.76657E-03 Markov E=    -409.5888775     t=   590529.3
Qu     144169 E=     -388.4360940308 steps=  832 RMS= 0.87400E-03 Markov E=    -409.5888617     t=   590532.8
Qu     144170 E=     -389.6180683639 steps=  818 RMS= 0.53485E-03 Markov E=    -409.5888617     t=   590536.2
Qu     144171 E=     -379.5600762655 steps=  766 RMS= 0.86494E-03 Markov E=    -409.5888617     t=   590539.4
Qu     144172 E=     -388.6571657189 steps=  969 RMS= 0.78186E-03 Markov E=    -409.5888617     t=   590543.6
Qu     144173 E=     -409.6203854314 steps=  957 RMS= 0.77549E-03 Markov E=    -409.5888617     t=   590547.8
Qu     144174 E=     -409.5888524508 steps=  368 RMS= 0.83743E-03 Markov E=    -409.6203854     t=   590548.9
Qu     144175 E=     -409.5888531526 steps=  299 RMS= 0.95800E-03 Markov E=    -409.5888525     t=   590549.7
Qu     144176 E=     -405.6143368694 steps=  411 RMS= 0.94701E-03 Markov E=    -409.5888532     t=   590550.9
Qu     144177 E=     -390.8329681500 steps=  761 RMS= 0.83637E-03 Markov E=    -409.5888532     t=   590554.1
Qu     144178 E=     -405.6144142291 steps=  496 RMS= 0.79314E-03 Markov E=    -409.5888532     t=   590555.7
Qu     144179 E=     -397.9773836335 steps=  480 RMS= 0.89843E-03 Markov E=    -409.5888532     t=   590557.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144180  did not converge
Qu     144180 E=   550030.7175526092 steps= 6095 RMS= 0.26240E-01 Markov E=    -409.5888532     t=   590590.8
Qu     144181 E=     -409.5888424641 steps=  340 RMS= 0.95581E-03 Markov E=    -409.5888532     t=   590591.7
Qu     144182 E=     -405.6144024608 steps=  485 RMS= 0.96408E-03 Markov E=    -409.5888425     t=   590593.4
Qu     144183 E=     -393.3731262470 steps=  725 RMS= 0.96663E-03 Markov E=    -409.5888425     t=   590596.3
Qu     144184 E=     -405.6144176538 steps=  517 RMS= 0.94172E-03 Markov E=    -409.5888425     t=   590598.1
Qu     144185 E=     -405.6144118329 steps=  498 RMS= 0.86124E-03 Markov E=    -409.5888425     t=   590599.8
Qu     144186 E=     -409.5888556231 steps=  372 RMS= 0.85739E-03 Markov E=    -409.5888425     t=   590600.9
Qu     144187 E=     -387.4105264925 steps=  791 RMS= 0.96149E-03 Markov E=    -409.5888556     t=   590604.3
Qu     144188 E=     2976.9847852636 steps=  648 RMS= 0.92011E-03 Markov E=    -409.5888556     t=   590606.8
Qu     144189 E=     -391.3483213272 steps=  713 RMS= 0.86190E-03 Markov E=    -409.5888556     t=   590609.6
Qu     144190 E=     -397.9774184554 steps=  407 RMS= 0.92627E-03 Markov E=    -409.5888556     t=   590610.8
Qu     144191 E=     -401.2547303945 steps=  549 RMS= 0.79642E-03 Markov E=    -409.5888556     t=   590612.8
Qu     144192 E=     -397.9773805728 steps=  364 RMS= 0.86442E-03 Markov E=    -409.5888556     t=   590613.9
Qu     144193 E=     -384.4787685058 steps=  770 RMS= 0.85179E-03 Markov E=    -409.5888556     t=   590617.0
Qu     144194 E=     -409.5888501594 steps=  400 RMS= 0.93615E-03 Markov E=    -409.5888556     t=   590618.3
Qu     144195 E=     -405.6144200129 steps=  473 RMS= 0.81321E-03 Markov E=    -409.5888502     t=   590619.9
Qu     144196 E=     -405.6143909347 steps=  536 RMS= 0.93478E-03 Markov E=    -409.5888502     t=   590621.8
Qu     144197 E=     -389.0647228526 steps=  895 RMS= 0.78057E-03 Markov E=    -409.5888502     t=   590625.7
Qu     144198 E=     -409.5888476504 steps=  344 RMS= 0.95814E-03 Markov E=    -409.5888502     t=   590626.7
Qu     144199 E=     -405.6144058014 steps=  538 RMS= 0.82030E-03 Markov E=    -409.5888477     t=   590628.7
Qu     144200 E=     -405.6143579387 steps=  456 RMS= 0.87714E-03 Markov E=    -409.5888477     t=   590630.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench  144201  did not converge
Qu     144201 E=  1740580.4969349700 steps=10000 RMS=  4.5399     Markov E=    -409.5888477     t=   590685.1
Qu     144202 E=     -389.6263643048 steps=  634 RMS= 0.94276E-03 Markov E=    -409.5888477     t=   590687.5
WARNING - Quench  144203  did not converge
Qu     144203 E=   919930.9243641914 steps=10000 RMS=  4.6617     Markov E=    -409.5888477     t=   590741.4
Qu     144204 E=     -405.6143843454 steps=  478 RMS= 0.96825E-03 Markov E=    -409.5888477     t=   590743.1
Qu     144205 E=     -409.5888877857 steps=  829 RMS= 0.99534E-03 Markov E=    -409.5888477     t=   590746.6
Qu     144206 E=     -395.1734170268 steps=  505 RMS= 0.99570E-03 Markov E=    -409.5888878     t=   590748.4
Qu     144207 E=     -392.4894905031 steps=  589 RMS= 0.84509E-03 Markov E=    -409.5888878     t=   590750.6
Qu     144208 E=     -397.9774002975 steps=  408 RMS= 0.97056E-03 Markov E=    -409.5888878     t=   590751.9
Qu     144209 E=     -409.5888593974 steps=  415 RMS= 0.78240E-03 Markov E=    -409.5888878     t=   590753.2
Qu     144210 E=     -405.6143992509 steps=  651 RMS= 0.89951E-03 Markov E=    -409.5888594     t=   590755.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144211  did not converge
Qu     144211 E=   557875.2482915405 steps= 6736 RMS= 0.82930E-02 Markov E=    -409.5888594     t=   590793.2
Qu     144212 E=     -397.9774017296 steps=  427 RMS= 0.82580E-03 Markov E=    -409.5888594     t=   590794.5
Qu     144213 E=     -405.6143701951 steps=  455 RMS= 0.96809E-03 Markov E=    -409.5888594     t=   590796.0
Qu     144214 E=     3314.8153131352 steps=  765 RMS= 0.65435E-03 Markov E=    -409.5888594     t=   590799.2
Qu     144215 E=     -405.6144167982 steps=  451 RMS= 0.63528E-03 Markov E=    -409.5888594     t=   590800.7
Qu     144216 E=     -396.2946989985 steps=  520 RMS= 0.93249E-03 Markov E=    -409.5888594     t=   590802.5
Qu     144217 E=     -407.3845751630 steps=  435 RMS= 0.84375E-03 Markov E=    -409.5888594     t=   590803.9
Qu     144218 E=     -409.5888610534 steps=  339 RMS= 0.97752E-03 Markov E=    -409.5888594     t=   590804.9
Qu     144219 E=     -395.3627200878 steps=  722 RMS= 0.83970E-03 Markov E=    -409.5888611     t=   590807.8
Qu     144220 E=     -376.3670916023 steps= 1305 RMS= 0.50463E-03 Markov E=    -409.5888611     t=   590813.7
Qu     144221 E=     -405.6144252948 steps=  563 RMS= 0.85871E-03 Markov E=    -409.5888611     t=   590815.8
Qu     144222 E=     -386.9438794620 steps=  992 RMS= 0.85666E-03 Markov E=    -409.5888611     t=   590820.3
Qu     144223 E=     -392.0760201575 steps=  751 RMS= 0.94719E-03 Markov E=    -409.5888611     t=   590823.4
Qu     144224 E=     -405.6144056890 steps=  468 RMS= 0.99131E-03 Markov E=    -409.5888611     t=   590825.0
Qu     144225 E=     -410.1900039350 steps=  354 RMS= 0.88730E-03 Markov E=    -409.5888611     t=   590826.0
Qu     144226 E=     -399.8154626265 steps=  370 RMS= 0.89918E-03 Markov E=    -410.1900039     t=   590827.1
Qu     144227 E=     -405.2715376450 steps=  435 RMS= 0.82236E-03 Markov E=    -410.1900039     t=   590828.5
Qu     144228 E=     -386.7611026176 steps=  781 RMS= 0.77228E-03 Markov E=    -410.1900039     t=   590831.8
Qu     144229 E=     -410.1900251473 steps=  433 RMS= 0.98955E-03 Markov E=    -410.1900039     t=   590833.2
WARNING - Quench  144230  did not converge
Qu     144230 E=  1644862.8209017020 steps=10000 RMS=  5.4511     Markov E=    -410.1900251     t=   590889.2
Qu     144231 E=     -401.9071553929 steps=  451 RMS= 0.98682E-03 Markov E=    -410.1900251     t=   590890.6
Qu     144232 E=     -397.8456500839 steps=  353 RMS= 0.95726E-03 Markov E=    -410.1900251     t=   590891.6
Qu     144233 E=     -405.2720165088 steps=  557 RMS= 0.97454E-03 Markov E=    -410.1900251     t=   590893.6
Qu     144234 E=     -387.5981452231 steps=  806 RMS= 0.47371E-03 Markov E=    -410.1900251     t=   590897.0
Qu     144235 E=     -405.2715133401 steps=  412 RMS= 0.96870E-03 Markov E=    -410.1900251     t=   590898.3
Qu     144236 E=     -400.2024238916 steps=  579 RMS= 0.73615E-03 Markov E=    -410.1900251     t=   590900.5
Qu     144237 E=     -400.1884778693 steps=  510 RMS= 0.95495E-03 Markov E=    -410.1900251     t=   590902.3
Qu     144238 E=     -410.1900097767 steps=  354 RMS= 0.88653E-03 Markov E=    -410.1900251     t=   590903.3
Qu     144239 E=     -397.7686900784 steps=  685 RMS= 0.86141E-03 Markov E=    -410.1900098     t=   590906.0
Qu     144240 E=     -410.1900009660 steps=  364 RMS= 0.89367E-03 Markov E=    -410.1900098     t=   590907.1
Qu     144241 E=     -409.9796180298 steps=  883 RMS= 0.99164E-03 Markov E=    -410.1900010     t=   590910.8
Qu     144242 E=     -397.7765303172 steps=  444 RMS= 0.97038E-03 Markov E=    -409.9796180     t=   590912.3
Qu     144243 E=     -378.8708757637 steps=  665 RMS= 0.96726E-03 Markov E=    -409.9796180     t=   590914.8
Qu     144244 E=     -407.9924718496 steps=  453 RMS= 0.86101E-03 Markov E=    -409.9796180     t=   590916.3
Qu     144245 E=     -403.4414894391 steps=  429 RMS= 0.83817E-03 Markov E=    -407.9924718     t=   590917.7
Qu     144246 E=     -393.4523055413 steps=  528 RMS= 0.96899E-03 Markov E=    -407.9924718     t=   590919.6
Qu     144247 E=     -407.9924497983 steps=  375 RMS= 0.99570E-03 Markov E=    -407.9924718     t=   590920.7
Qu     144248 E=     -403.7214284411 steps=  506 RMS= 0.90852E-03 Markov E=    -407.9924498     t=   590922.4
Qu     144249 E=     -391.4300333956 steps=  789 RMS= 0.84502E-03 Markov E=    -407.9924498     t=   590925.7
Qu     144250 E=     -401.3289560592 steps=  937 RMS= 0.96264E-03 Markov E=    -407.9924498     t=   590929.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     144251 E=     -399.8874501735 steps=  741 RMS= 0.90673E-03 Markov E=    -407.9924498     t=   590932.7
Qu     144252 E=     -394.8052790365 steps= 1160 RMS= 0.81082E-03 Markov E=    -407.9924498     t=   590938.0
Qu     144253 E=     -399.8873292334 steps=  744 RMS= 0.98163E-03 Markov E=    -407.9924498     t=   590941.1
Qu     144254 E=     -383.8715094554 steps=  631 RMS= 0.95776E-03 Markov E=    -407.9924498     t=   590943.5
Qu     144255 E=     -407.9924369101 steps=  331 RMS= 0.98381E-03 Markov E=    -407.9924498     t=   590944.5
Qu     144256 E=     -403.7216849414 steps=  490 RMS= 0.82579E-03 Markov E=    -407.9924369     t=   590946.1
Qu     144257 E=     -399.8873484808 steps=  612 RMS= 0.82374E-03 Markov E=    -407.9924369     t=   590948.4
Qu     144258 E=     -399.8873615562 steps=  557 RMS= 0.81565E-03 Markov E=    -407.9924369     t=   590950.5
Qu     144259 E=     -403.7216686205 steps=  391 RMS= 0.86145E-03 Markov E=    -407.9924369     t=   590951.6
Qu     144260 E=     -409.5888427676 steps=  478 RMS= 0.90620E-03 Markov E=    -407.9924369     t=   590953.3
Qu     144261 E=     -405.6144116755 steps=  537 RMS= 0.96498E-03 Markov E=    -409.5888428     t=   590955.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144262  did not converge
Qu     144262 E=   557866.8958083795 steps= 4614 RMS= 0.11303E-01 Markov E=    -409.5888428     t=   590981.0
Qu     144263 E=     -405.6144193554 steps=  536 RMS= 0.93019E-03 Markov E=    -409.5888428     t=   590982.9
Qu     144264 E=     -405.6144044650 steps=  499 RMS= 0.75987E-03 Markov E=    -409.5888428     t=   590984.7
Qu     144265 E=     -405.6143893209 steps=  534 RMS= 0.95188E-03 Markov E=    -405.6144045     t=   590986.6
Qu     144266 E=     -405.6143701428 steps=  507 RMS= 0.85050E-03 Markov E=    -405.6143893     t=   590988.4
Qu     144267 E=     -409.5888718805 steps=  618 RMS= 0.82942E-03 Markov E=    -405.6143701     t=   590990.8
Qu     144268 E=     -382.5857413445 steps=  673 RMS= 0.93520E-03 Markov E=    -409.5888719     t=   590993.5
Qu     144269 E=     -408.4665941655 steps=  451 RMS= 0.99964E-03 Markov E=    -409.5888719     t=   590995.0
Qu     144270 E=     -392.5413674338 steps=  782 RMS= 0.84429E-03 Markov E=    -408.4665942     t=   590998.2
Qu     144271 E=     -407.1868462751 steps=  395 RMS= 0.96997E-03 Markov E=    -408.4665942     t=   590999.4
Qu     144272 E=     -399.8466871869 steps=  501 RMS= 0.75451E-03 Markov E=    -407.1868463     t=   591001.1
WARNING - Quench  144273  did not converge
Qu     144273 E=  1644856.8783533540 steps=10000 RMS=  4.4270     Markov E=    -407.1868463     t=   591056.8
Qu     144274 E=     -406.4476516439 steps=  412 RMS= 0.69441E-03 Markov E=    -407.1868463     t=   591058.1
Qu     144275 E=     -394.2728584560 steps=  751 RMS= 0.63519E-03 Markov E=    -406.4476516     t=   591061.1
Qu     144276 E=     -402.9002819722 steps=  396 RMS= 0.76018E-03 Markov E=    -406.4476516     t=   591062.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144277  did not converge
Qu     144277 E=   612787.6012945060 steps= 6982 RMS= 0.33329E-01 Markov E=    -406.4476516     t=   591101.5
Qu     144278 E=     -388.9302215477 steps=  684 RMS= 0.92630E-03 Markov E=    -406.4476516     t=   591104.2
Qu     144279 E=     -394.2643139053 steps=  455 RMS= 0.91303E-03 Markov E=    -406.4476516     t=   591105.7
Qu     144280 E=     -406.4476151642 steps=  368 RMS= 0.99755E-03 Markov E=    -406.4476516     t=   591106.8
Qu     144281 E=     -394.5676971568 steps=  505 RMS= 0.94669E-03 Markov E=    -406.4476152     t=   591108.5
Qu     144282 E=     -406.4476416163 steps=  441 RMS= 0.94563E-03 Markov E=    -406.4476152     t=   591109.9
Qu     144283 E=     -406.4476348013 steps=  390 RMS= 0.91519E-03 Markov E=    -406.4476416     t=   591111.1
Qu     144284 E=     -402.6962314687 steps=  658 RMS= 0.91236E-03 Markov E=    -406.4476348     t=   591113.7
Qu     144285 E=     -402.4936170049 steps=  552 RMS= 0.97489E-03 Markov E=    -402.6962315     t=   591115.7
Qu     144286 E=     -385.2374667408 steps=  678 RMS= 0.78649E-03 Markov E=    -402.4936170     t=   591118.3
Qu     144287 E=     -401.4456229121 steps=  459 RMS= 0.84912E-03 Markov E=    -402.4936170     t=   591119.8
Qu     144288 E=     -401.4455947924 steps=  415 RMS= 0.96659E-03 Markov E=    -401.4456229     t=   591121.1
Qu     144289 E=     -383.8024237183 steps=  388 RMS= 0.88497E-03 Markov E=    -401.4455948     t=   591122.3
Qu     144290 E=     -401.4456006844 steps=  380 RMS= 0.88608E-03 Markov E=    -401.4455948     t=   591123.5
Qu     144291 E=     -402.6962250317 steps=  430 RMS= 0.96569E-03 Markov E=    -401.4456007     t=   591124.8
Qu     144292 E=     -384.1253464983 steps=  935 RMS= 0.63636E-03 Markov E=    -402.6962250     t=   591129.0
Qu     144293 E=     -391.0590450000 steps=  520 RMS= 0.73741E-03 Markov E=    -402.6962250     t=   591130.8
Qu     144294 E=     -401.0194140624 steps=  457 RMS= 0.88951E-03 Markov E=    -402.6962250     t=   591132.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144295  did not converge
Qu     144295 E=   609773.5598508075 steps= 5581 RMS= 0.14674E-01 Markov E=    -402.6962250     t=   591163.4
Qu     144296 E=     -392.9309510402 steps=  617 RMS= 0.88704E-03 Markov E=    -402.6962250     t=   591165.7
WARNING - Quench  144297  did not converge
Qu     144297 E=  1027860.3176742650 steps=10000 RMS= 0.91420     Markov E=    -402.6962250     t=   591221.2
Qu     144298 E=     -405.6372443008 steps=  335 RMS= 0.98770E-03 Markov E=    -402.6962250     t=   591222.1
Qu     144299 E=     -392.3827027975 steps=  479 RMS= 0.82870E-03 Markov E=    -405.6372443     t=   591223.8
Qu     144300 E=     -405.6372497063 steps=  436 RMS= 0.90949E-03 Markov E=    -405.6372443     t=   591225.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     144301 E=     -393.3632362288 steps=  537 RMS= 0.99936E-03 Markov E=    -405.6372497     t=   591227.1
Qu     144302 E=     -403.4826321759 steps=  484 RMS= 0.95570E-03 Markov E=    -405.6372497     t=   591228.8
Qu     144303 E=     -390.8119506605 steps=  467 RMS= 0.99248E-03 Markov E=    -405.6372497     t=   591230.3
Qu     144304 E=     -403.3465079582 steps=  383 RMS= 0.90627E-03 Markov E=    -405.6372497     t=   591231.4
Qu     144305 E=     -403.4826580672 steps=  547 RMS= 0.94889E-03 Markov E=    -405.6372497     t=   591233.4
Qu     144306 E=     -403.3464830252 steps=  407 RMS= 0.98275E-03 Markov E=    -405.6372497     t=   591234.7
Qu     144307 E=     -371.1732308599 steps=  770 RMS= 0.72885E-03 Markov E=    -405.6372497     t=   591237.7
Qu     144308 E=     -405.6372390947 steps=  387 RMS= 0.97641E-03 Markov E=    -405.6372497     t=   591238.9
Qu     144309 E=     -376.4510570476 steps=  826 RMS= 0.54753E-03 Markov E=    -405.6372391     t=   591242.1
Qu     144310 E=     -405.6372509136 steps=  507 RMS= 0.94436E-03 Markov E=    -405.6372391     t=   591243.9
Qu     144311 E=     -382.9032426164 steps=  753 RMS= 0.61655E-03 Markov E=    -405.6372509     t=   591246.8
Qu     144312 E=     -392.4312486989 steps=  498 RMS= 0.90441E-03 Markov E=    -405.6372509     t=   591248.5
Qu     144313 E=     -395.0882582011 steps=  461 RMS= 0.95999E-03 Markov E=    -405.6372509     t=   591250.1
Qu     144314 E=     -403.3465130754 steps=  427 RMS= 0.82619E-03 Markov E=    -405.6372509     t=   591251.4
Qu     144315 E=     -400.0585835935 steps=  639 RMS= 0.90833E-03 Markov E=    -405.6372509     t=   591253.9
Qu     144316 E=     -405.6372553569 steps=  338 RMS= 0.79589E-03 Markov E=    -405.6372509     t=   591254.8
Qu     144317 E=     -405.6372362524 steps=  366 RMS= 0.88541E-03 Markov E=    -405.6372554     t=   591255.9
Qu     144318 E=     1577.8312946458 steps=  725 RMS= 0.99709E-03 Markov E=    -405.6372363     t=   591258.8
Qu     144319 E=     -401.0011012836 steps=  819 RMS= 0.90098E-03 Markov E=    -405.6372363     t=   591262.3
Qu     144320 E=     -400.7237956973 steps=  348 RMS= 0.87297E-03 Markov E=    -405.6372363     t=   591263.3
Qu     144321 E=     -402.4936088023 steps=  745 RMS= 0.73063E-03 Markov E=    -405.6372363     t=   591266.3
Qu     144322 E=     -401.4456163350 steps=  580 RMS= 0.89622E-03 Markov E=    -405.6372363     t=   591268.5
Qu     144323 E=     -409.8428920972 steps=  540 RMS= 0.96069E-03 Markov E=    -405.6372363     t=   591270.4
Qu     144324 E=     -387.5587199728 steps= 1262 RMS= 0.99200E-03 Markov E=    -409.8428921     t=   591276.3
Qu     144325 E=     -388.8463414288 steps=  804 RMS= 0.67057E-03 Markov E=    -409.8428921     t=   591279.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144326  did not converge
Qu     144326 E=   432072.1337806185 steps= 8083 RMS= 0.32966E-02 Markov E=    -409.8428921     t=   591323.5
Qu     144327 E=     -409.8428741930 steps=  335 RMS= 0.93281E-03 Markov E=    -409.8428921     t=   591324.4
Qu     144328 E=     -387.9627455431 steps=  772 RMS= 0.98008E-03 Markov E=    -409.8428742     t=   591327.6
Qu     144329 E=     -405.0075986221 steps=  523 RMS= 0.90965E-03 Markov E=    -409.8428742     t=   591329.5
Qu     144330 E=     -409.8429060470 steps=  333 RMS= 0.96008E-03 Markov E=    -409.8428742     t=   591330.4
Qu     144331 E=     -396.5345241882 steps=  626 RMS= 0.72523E-03 Markov E=    -409.8429060     t=   591332.8
Qu     144332 E=     -409.3645253488 steps=  867 RMS= 0.98587E-03 Markov E=    -409.8429060     t=   591336.4
Qu     144333 E=     -405.0076109628 steps=  486 RMS= 0.95195E-03 Markov E=    -409.3645253     t=   591338.1
Qu     144334 E=     -399.4909670402 steps=  831 RMS= 0.91391E-03 Markov E=    -409.3645253     t=   591341.6
Qu     144335 E=     -391.2742782521 steps=  668 RMS= 0.88352E-03 Markov E=    -409.3645253     t=   591344.3
Qu     144336 E=     -405.2715338896 steps=  481 RMS= 0.71867E-03 Markov E=    -409.3645253     t=   591345.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144337  did not converge
Qu     144337 E=     -390.1560712397 steps=  996 RMS= 0.13085E-01 Markov E=    -409.3645253     t=   591350.5
Qu     144338 E=     -383.7788690163 steps=  594 RMS= 0.71532E-03 Markov E=    -409.3645253     t=   591352.7
Qu     144339 E=     -390.2747943415 steps=  663 RMS= 0.97342E-03 Markov E=    -409.3645253     t=   591355.3
Qu     144340 E=     -410.1900599437 steps=  483 RMS= 0.97865E-03 Markov E=    -409.3645253     t=   591356.9
Qu     144341 E=     -393.9628013685 steps=  466 RMS= 0.99600E-03 Markov E=    -410.1900599     t=   591358.4
Qu     144342 E=     -396.2216154457 steps=  666 RMS= 0.78443E-03 Markov E=    -410.1900599     t=   591361.1
WARNING - Quench  144343  did not converge
Qu     144343 E=   971903.5737377343 steps=10000 RMS= 0.93104     Markov E=    -410.1900599     t=   591416.3
Qu     144344 E=     -409.5888526171 steps=  394 RMS= 0.95821E-03 Markov E=    -410.1900599     t=   591417.5
Qu     144345 E=     -387.1117565861 steps=  607 RMS= 0.87784E-03 Markov E=    -409.5888526     t=   591419.8
Qu     144346 E=     -405.6144092137 steps=  409 RMS= 0.88571E-03 Markov E=    -409.5888526     t=   591421.0
Qu     144347 E=     -405.6143210551 steps=  347 RMS= 0.92979E-03 Markov E=    -405.6144092     t=   591422.0
Qu     144348 E=     -409.6208554013 steps=  770 RMS= 0.88076E-03 Markov E=    -405.6143211     t=   591425.2
Qu     144349 E=     -382.8922452504 steps=  905 RMS= 0.96320E-03 Markov E=    -409.6208554     t=   591429.1
WARNING - Quench  144350  did not converge
Qu     144350 E=  1032279.0227868690 steps=10000 RMS=  2.6456     Markov E=    -409.6208554     t=   591484.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144351  did not converge
Qu     144351 E=   418581.0803285505 steps= 5672 RMS= 0.64102E-02 Markov E=    -409.6208554     t=   591515.1
Qu     144352 E=     -409.5888727317 steps=  335 RMS= 0.97718E-03 Markov E=    -409.6208554     t=   591516.0
Qu     144353 E=     -409.5888471328 steps=  354 RMS= 0.87835E-03 Markov E=    -409.5888727     t=   591517.0
Qu     144354 E=     -395.4861327222 steps=  772 RMS= 0.71219E-03 Markov E=    -409.5888471     t=   591520.2
Qu     144355 E=     -409.5888725848 steps=  465 RMS= 0.93158E-03 Markov E=    -409.5888471     t=   591521.7
Qu     144356 E=     -409.5888438488 steps=  328 RMS= 0.98561E-03 Markov E=    -409.5888726     t=   591522.6
Qu     144357 E=     -381.1555476805 steps=  711 RMS= 0.48197E-03 Markov E=    -409.5888438     t=   591525.5
Qu     144358 E=     -409.8429254686 steps=  502 RMS= 0.87976E-03 Markov E=    -409.5888438     t=   591527.3
Qu     144359 E=     -390.2171106839 steps=  583 RMS= 0.96548E-03 Markov E=    -409.8429255     t=   591529.6
Qu     144360 E=     -405.2715349300 steps=  486 RMS= 0.99923E-03 Markov E=    -409.8429255     t=   591531.2
Qu     144361 E=     -386.1250148609 steps=  749 RMS= 0.65213E-03 Markov E=    -409.8429255     t=   591534.3
Qu     144362 E=     -409.8429196847 steps=  389 RMS= 0.92588E-03 Markov E=    -409.8429255     t=   591535.5
Qu     144363 E=     -393.9408774558 steps=  732 RMS= 0.87287E-03 Markov E=    -409.8429197     t=   591538.5
Qu     144364 E=     -398.1088778986 steps=  856 RMS= 0.93831E-03 Markov E=    -409.8429197     t=   591542.1
Qu     144365 E=     -409.8351580255 steps=  941 RMS= 0.99759E-03 Markov E=    -409.8429197     t=   591546.2
Qu     144366 E=     -395.0135214473 steps=  756 RMS= 0.92756E-03 Markov E=    -409.8351580     t=   591549.3
Qu     144367 E=     -409.8428762073 steps=  323 RMS= 0.96763E-03 Markov E=    -409.8351580     t=   591550.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144368  did not converge
Qu     144368 E=   563057.7690476940 steps= 4923 RMS= 0.72532E-02 Markov E=    -409.8428762     t=   591577.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144369  did not converge
Qu     144369 E=     -405.5734166874 steps=  988 RMS= 0.10138     Markov E=    -409.8428762     t=   591581.4
Qu     144370 E=     -409.8428963789 steps=  332 RMS= 0.94092E-03 Markov E=    -409.8428762     t=   591582.4
Qu     144371 E=     -405.0075611791 steps=  651 RMS= 0.95839E-03 Markov E=    -409.8428964     t=   591585.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144372  did not converge
Qu     144372 E=   942170.9371982765 steps= 7178 RMS= 0.15278E-01 Markov E=    -409.8428964     t=   591624.9
Qu     144373 E=     1586.3607929874 steps=  788 RMS= 0.94676E-03 Markov E=    -409.8428964     t=   591628.0
Qu     144374 E=     -399.2292182903 steps=  432 RMS= 0.98655E-03 Markov E=    -409.8428964     t=   591629.4
Qu     144375 E=     -409.8429293427 steps=  618 RMS= 0.90273E-03 Markov E=    -409.8428964     t=   591631.7
Qu     144376 E=     -399.8255329801 steps=  543 RMS= 0.98147E-03 Markov E=    -409.8429293     t=   591633.7
Qu     144377 E=     -409.8428955509 steps=  345 RMS= 0.80504E-03 Markov E=    -409.8429293     t=   591634.7
Qu     144378 E=     -405.0076145843 steps=  476 RMS= 0.99266E-03 Markov E=    -409.8428956     t=   591636.2
Qu     144379 E=     -405.2715185650 steps=  437 RMS= 0.92368E-03 Markov E=    -409.8428956     t=   591637.6
Qu     144380 E=     -409.8429221994 steps=  609 RMS= 0.86293E-03 Markov E=    -409.8428956     t=   591640.0
Qu     144381 E=     -405.0076087965 steps=  431 RMS= 0.91220E-03 Markov E=    -409.8429222     t=   591641.3
Qu     144382 E=     -409.8429061089 steps=  356 RMS= 0.93530E-03 Markov E=    -409.8429222     t=   591642.3
Qu     144383 E=     -409.8429195622 steps=  463 RMS= 0.83751E-03 Markov E=    -409.8429061     t=   591643.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144384  did not converge
Qu     144384 E=   550472.7483562862 steps= 8626 RMS= 0.23272E-01 Markov E=    -409.8429196     t=   591690.0
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu     144385 E=     -409.8429165479 steps=  650 RMS= 0.98717E-03 Markov E=    -409.8429196     t=   591692.6
Qu     144386 E=     -409.8429614108 steps=  470 RMS= 0.98540E-03 Markov E=    -409.8429165     t=   591694.1
WARNING - Quench  144387  did not converge
Qu     144387 E=   966955.1143040719 steps=10000 RMS=  2.5990     Markov E=    -409.8429614     t=   591748.9
Qu     144388 E=     -398.0213273355 steps=  518 RMS= 0.98024E-03 Markov E=    -409.8429614     t=   591750.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144389  did not converge
Qu     144389 E=     -400.7371173395 steps=  990 RMS= 0.29470E-02 Markov E=    -409.8429614     t=   591755.3
Qu     144390 E=     -396.1857809832 steps=  664 RMS= 0.85883E-03 Markov E=    -409.8429614     t=   591757.9
Qu     144391 E=     -390.8609088039 steps=  582 RMS= 0.88671E-03 Markov E=    -409.8429614     t=   591760.0
Qu     144392 E=     -387.9149180441 steps=  749 RMS= 0.74234E-03 Markov E=    -409.8429614     t=   591763.1
Qu     144393 E=     -400.0114230236 steps=  896 RMS= 0.86258E-03 Markov E=    -409.8429614     t=   591766.9
Qu     144394 E=     -406.4297122569 steps=  420 RMS= 0.98797E-03 Markov E=    -409.8429614     t=   591768.3
Qu     144395 E=     -409.8429124630 steps=  418 RMS= 0.99189E-03 Markov E=    -409.8429614     t=   591769.6
Qu     144396 E=     -409.8428978026 steps=  460 RMS= 0.98397E-03 Markov E=    -409.8429125     t=   591771.1
Qu     144397 E=     -409.8429226874 steps=  316 RMS= 0.94700E-03 Markov E=    -409.8428978     t=   591771.9
Qu     144398 E=     -391.8392570898 steps=  441 RMS= 0.98537E-03 Markov E=    -409.8429227     t=   591773.4
Qu     144399 E=     -405.0076002882 steps=  468 RMS= 0.91859E-03 Markov E=    -409.8429227     t=   591774.9
Qu     144400 E=     -405.0075580963 steps=  402 RMS= 0.89076E-03 Markov E=    -405.0076003     t=   591776.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     144401 E=     -405.0075968654 steps=  446 RMS= 0.80808E-03 Markov E=    -405.0075581     t=   591777.7
Qu     144402 E=     -405.0076032306 steps=  461 RMS= 0.88094E-03 Markov E=    -405.0075969     t=   591779.3
Qu     144403 E=     -394.2796795653 steps=  430 RMS= 0.99485E-03 Markov E=    -405.0076032     t=   591780.6
Qu     144404 E=     -402.5917896462 steps=  439 RMS= 0.92466E-03 Markov E=    -405.0076032     t=   591782.1
Qu     144405 E=     -405.0084535640 steps=  745 RMS= 0.76698E-03 Markov E=    -405.0076032     t=   591785.2
Qu     144406 E=     -409.8428958561 steps=  409 RMS= 0.98827E-03 Markov E=    -405.0084536     t=   591786.5
Qu     144407 E=     -375.7783075028 steps= 1165 RMS= 0.85823E-03 Markov E=    -409.8428959     t=   591791.8
Qu     144408 E=     -405.0076123955 steps=  484 RMS= 0.72106E-03 Markov E=    -409.8428959     t=   591793.4
Qu     144409 E=     -381.5079274026 steps= 1226 RMS= 0.93836E-03 Markov E=    -409.8428959     t=   591798.9
Qu     144410 E=     -409.8429219506 steps=  462 RMS= 0.79002E-03 Markov E=    -409.8428959     t=   591800.5
Qu     144411 E=   161540.1891951101 steps= 4869 RMS= 0.90102E-03 Markov E=    -409.8429220     t=   591826.6
Qu     144412 E=     -409.8428927689 steps=  380 RMS= 0.99596E-03 Markov E=    -409.8429220     t=   591827.7
Qu     144413 E=     -405.0076221514 steps=  475 RMS= 0.87464E-03 Markov E=    -409.8428928     t=   591829.3
Qu     144414 E=     -405.0076182063 steps=  423 RMS= 0.93838E-03 Markov E=    -409.8428928     t=   591830.7
Qu     144415 E=     -404.0144637993 steps=  679 RMS= 0.99608E-03 Markov E=    -409.8428928     t=   591833.4
Qu     144416 E=     -408.4666146240 steps=  357 RMS= 0.85567E-03 Markov E=    -409.8428928     t=   591834.4
Qu     144417 E=     -395.5239909286 steps=  385 RMS= 0.87441E-03 Markov E=    -408.4666146     t=   591835.6
Qu     144418 E=   147600.2329113316 steps= 3667 RMS= 0.93753E-03 Markov E=    -408.4666146     t=   591855.3
Qu     144419 E=     -405.6483438175 steps=  449 RMS= 0.80915E-03 Markov E=    -408.4666146     t=   591856.7
Qu     144420 E=     -405.6144081763 steps=  577 RMS= 0.87680E-03 Markov E=    -405.6483438     t=   591858.9
Qu     144421 E=     -386.5096536805 steps=  741 RMS= 0.70258E-03 Markov E=    -405.6144082     t=   591861.9
Qu     144422 E=     -405.6143628836 steps=  344 RMS= 0.87954E-03 Markov E=    -405.6144082     t=   591862.9
Qu     144423 E=     -400.1165226702 steps=  487 RMS= 0.93314E-03 Markov E=    -405.6143629     t=   591864.6
Qu     144424 E=     -405.6145258478 steps=  464 RMS= 0.85290E-03 Markov E=    -405.6143629     t=   591866.1
Qu     144425 E=     -404.9834855937 steps=  938 RMS= 0.82511E-03 Markov E=    -405.6145258     t=   591870.0
Qu     144426 E=     -405.6143593202 steps=  371 RMS= 0.97105E-03 Markov E=    -405.6145258     t=   591871.1
Qu     144427 E=     -393.1262886066 steps=  575 RMS= 0.80778E-03 Markov E=    -405.6143593     t=   591873.2
Qu     144428 E=     -405.6144092289 steps=  399 RMS= 0.76047E-03 Markov E=    -405.6143593     t=   591874.5
Qu     144429 E=     -385.6652647291 steps=  747 RMS= 0.90576E-03 Markov E=    -405.6144092     t=   591877.4
Qu     144430 E=     -376.9542795767 steps=  839 RMS= 0.77572E-03 Markov E=    -405.6144092     t=   591880.9
Qu     144431 E=     -405.6142327984 steps=  484 RMS= 0.95484E-03 Markov E=    -405.6144092     t=   591882.6
Qu     144432 E=     -401.2547124744 steps=  516 RMS= 0.87586E-03 Markov E=    -405.6142328     t=   591884.4
Qu     144433 E=     -405.6144077564 steps=  388 RMS= 0.78951E-03 Markov E=    -405.6142328     t=   591885.6
Qu     144434 E=     -393.1263404241 steps=  581 RMS= 0.95932E-03 Markov E=    -405.6144078     t=   591887.8
Qu     144435 E=     -405.6143618365 steps=  688 RMS= 0.95190E-03 Markov E=    -405.6144078     t=   591890.6
Qu     144436 E=     -405.6483261795 steps=  565 RMS= 0.94023E-03 Markov E=    -405.6143618     t=   591892.7
Qu     144437 E=     -400.7901705532 steps=  420 RMS= 0.68852E-03 Markov E=    -405.6483262     t=   591894.0
Qu     144438 E=     -405.6483413386 steps=  399 RMS= 0.89445E-03 Markov E=    -405.6483262     t=   591895.2
Qu     144439 E=     -394.8849479802 steps=  625 RMS= 0.86770E-03 Markov E=    -405.6483413     t=   591897.6
Qu     144440 E=     -405.6483557036 steps=  450 RMS= 0.95843E-03 Markov E=    -405.6483413     t=   591899.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144441  did not converge
Qu     144441 E=   563060.5998338874 steps= 5769 RMS= 0.33001E-02 Markov E=    -405.6483557     t=   591931.5
Qu     144442 E=     -392.2650448616 steps=  831 RMS= 0.75024E-03 Markov E=    -405.6483557     t=   591935.1
Qu     144443 E=     -405.6483329395 steps=  395 RMS= 0.76163E-03 Markov E=    -405.6483557     t=   591936.3
Qu     144444 E=     -405.6482937957 steps=  370 RMS= 0.95111E-03 Markov E=    -405.6483329     t=   591937.4
Qu     144445 E=     -405.6689590123 steps=  589 RMS= 0.93099E-03 Markov E=    -405.6482938     t=   591939.6
Qu     144446 E=     -408.4666174381 steps=  698 RMS= 0.88197E-03 Markov E=    -405.6689590     t=   591942.5
Qu     144447 E=     -405.6482994667 steps=  419 RMS= 0.93340E-03 Markov E=    -408.4666174     t=   591943.8
Qu     144448 E=     -385.6603243131 steps=  731 RMS= 0.99868E-03 Markov E=    -408.4666174     t=   591946.8
Qu     144449 E=     -391.1429673046 steps=  451 RMS= 0.93430E-03 Markov E=    -408.4666174     t=   591948.3
Qu     144450 E=     -389.4803565847 steps=  549 RMS= 0.87937E-03 Markov E=    -408.4666174     t=   591950.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     144451 E=     -405.6483548704 steps=  467 RMS= 0.80255E-03 Markov E=    -408.4666174     t=   591951.8
Qu     144452 E=     -405.6483570236 steps=  454 RMS= 0.84563E-03 Markov E=    -408.4666174     t=   591953.3
Qu     144453 E=     -408.4665993016 steps=  329 RMS= 0.96474E-03 Markov E=    -408.4666174     t=   591954.2
Qu     144454 E=     1177.2149120173 steps=  664 RMS= 0.79562E-03 Markov E=    -408.4665993     t=   591956.8
Qu     144455 E=     -406.7449145822 steps=  517 RMS= 0.66835E-03 Markov E=    -408.4665993     t=   591958.6
Qu     144456 E=     2092.9355211712 steps=  764 RMS= 0.88883E-03 Markov E=    -408.4665993     t=   591961.7
Qu     144457 E=     -401.2546513195 steps=  608 RMS= 0.88826E-03 Markov E=    -408.4665993     t=   591964.0
Qu     144458 E=     -408.4666173106 steps=  381 RMS= 0.94313E-03 Markov E=    -408.4665993     t=   591965.2
Qu     144459 E=     -405.6483500862 steps=  461 RMS= 0.67344E-03 Markov E=    -408.4666173     t=   591966.7
Qu     144460 E=     -394.8088075816 steps=  647 RMS= 0.59997E-03 Markov E=    -408.4666173     t=   591969.2
Qu     144461 E=     -384.4662677738 steps=  644 RMS= 0.88817E-03 Markov E=    -408.4666173     t=   591971.7
Qu     144462 E=     -405.6493202948 steps=  952 RMS= 0.79819E-03 Markov E=    -408.4666173     t=   591975.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144463  did not converge
Qu     144463 E=     -405.6009915035 steps=  991 RMS= 0.12778     Markov E=    -408.4666173     t=   591980.5
Qu     144464 E=     -392.0930920631 steps=  478 RMS= 0.84070E-03 Markov E=    -408.4666173     t=   591982.1
Qu     144465 E=     -405.6483153207 steps=  429 RMS= 0.96926E-03 Markov E=    -408.4666173     t=   591983.5
Qu     144466 E=     -405.6483096340 steps=  435 RMS= 0.97073E-03 Markov E=    -408.4666173     t=   591984.9
Qu     144467 E=     -408.4665955205 steps=  327 RMS= 0.91041E-03 Markov E=    -408.4666173     t=   591985.8
Qu     144468 E=     -405.0885819928 steps=  466 RMS= 0.97992E-03 Markov E=    -408.4665955     t=   591987.4
Qu     144469 E=     -396.3396528333 steps=  426 RMS= 0.97726E-03 Markov E=    -405.0885820     t=   591988.7
Qu     144470 E=     -405.0886328782 steps=  412 RMS= 0.64395E-03 Markov E=    -405.0885820     t=   591990.0
Qu     144471 E=     -388.1210202743 steps=  642 RMS= 0.88196E-03 Markov E=    -405.0886329     t=   591992.5
Qu     144472 E=     -379.9555647085 steps=  570 RMS= 0.83168E-03 Markov E=    -405.0886329     t=   591994.6
Qu     144473 E=     -399.9790482621 steps=  499 RMS= 0.97117E-03 Markov E=    -405.0886329     t=   591996.3
Qu     144474 E=     -399.7229396319 steps=  635 RMS= 0.96301E-03 Markov E=    -405.0886329     t=   591998.8
Qu     144475 E=     -398.3015386384 steps=  480 RMS= 0.96329E-03 Markov E=    -405.0886329     t=   592000.5
Qu     144476 E=     -405.6483464667 steps=  481 RMS= 0.88706E-03 Markov E=    -405.0886329     t=   592002.1
Qu     144477 E=     -405.6483164507 steps=  395 RMS= 0.97754E-03 Markov E=    -405.6483465     t=   592003.3
Qu     144478 E=     -399.9790632954 steps=  578 RMS= 0.96643E-03 Markov E=    -405.6483165     t=   592005.5
Qu     144479 E=     -381.5222196256 steps=  716 RMS= 0.84134E-03 Markov E=    -405.6483165     t=   592008.3
Qu     144480 E=     -406.7448913413 steps=  379 RMS= 0.90803E-03 Markov E=    -405.6483165     t=   592009.5
Qu     144481 E=     -387.6545568640 steps=  591 RMS= 0.97249E-03 Markov E=    -406.7448913     t=   592011.7
Qu     144482 E=     -399.1552953738 steps=  390 RMS= 0.82304E-03 Markov E=    -406.7448913     t=   592012.8
Qu     144483 E=     -405.6499165141 steps=  677 RMS= 0.74898E-03 Markov E=    -406.7448913     t=   592015.5
Qu     144484 E=     -385.5835288499 steps=  485 RMS= 0.87432E-03 Markov E=    -406.7448913     t=   592017.1
Qu     144485 E=     -399.1555915600 steps=  430 RMS= 0.82860E-03 Markov E=    -406.7448913     t=   592018.5
Qu     144486 E=     -399.1555939168 steps=  547 RMS= 0.88373E-03 Markov E=    -406.7448913     t=   592020.4
Qu     144487 E=     -405.6483467502 steps=  483 RMS= 0.83527E-03 Markov E=    -406.7448913     t=   592022.1
Qu     144488 E=     -405.6483355586 steps=  377 RMS= 0.94643E-03 Markov E=    -405.6483468     t=   592023.3
Qu     144489 E=     -405.6482690240 steps=  466 RMS= 0.83677E-03 Markov E=    -405.6483356     t=   592024.8
Qu     144490 E=     -405.6483351285 steps=  425 RMS= 0.99072E-03 Markov E=    -405.6482690     t=   592026.2
Qu     144491 E=     -399.6007116399 steps=  869 RMS= 0.61496E-03 Markov E=    -405.6483351     t=   592029.8
Qu     144492 E=     -397.5610110469 steps=  431 RMS= 0.86074E-03 Markov E=    -405.6483351     t=   592031.2
Qu     144493 E=     -403.2484200247 steps=  608 RMS= 0.84447E-03 Markov E=    -405.6483351     t=   592033.5
Qu     144494 E=     -405.6482852124 steps=  381 RMS= 0.92919E-03 Markov E=    -405.6483351     t=   592034.6
Qu     144495 E=     -405.6483362852 steps=  588 RMS= 0.98167E-03 Markov E=    -405.6482852     t=   592036.9
Qu     144496 E=     -405.6142922973 steps=  371 RMS= 0.91280E-03 Markov E=    -405.6483363     t=   592038.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144497  did not converge
Qu     144497 E=  1505024.1614658000 steps=  145 RMS=  18419.     Markov E=    -405.6142923     t=   592039.2
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     144498 E=     -405.6143431840 steps=  348 RMS= 0.94453E-03 Markov E=    -405.6142923     t=   592040.2
Qu     144499 E=     -405.4125462928 steps=  728 RMS= 0.92221E-03 Markov E=    -405.6143432     t=   592043.1
Qu     144500 E=     -385.4812914845 steps=  500 RMS= 0.98794E-03 Markov E=    -405.4125463     t=   592044.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     144501 E=     -403.3850550500 steps=  363 RMS= 0.88951E-03 Markov E=    -405.4125463     t=   592046.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144502  did not converge
Qu     144502 E=   557878.3791847262 steps= 4587 RMS= 0.98409E-02 Markov E=    -405.4125463     t=   592071.0
Qu     144503 E=     -403.2484134523 steps=  538 RMS= 0.99628E-03 Markov E=    -405.4125463     t=   592072.9
Qu     144504 E=     -405.6144019122 steps=  593 RMS= 0.96458E-03 Markov E=    -405.4125463     t=   592075.2
Qu     144505 E=     -408.4665975828 steps=  440 RMS= 0.87166E-03 Markov E=    -405.6144019     t=   592076.6
Qu     144506 E=     -408.4665985926 steps=  396 RMS= 0.90811E-03 Markov E=    -408.4665976     t=   592077.8
Qu     144507 E=     -389.2673630418 steps=  755 RMS= 0.96400E-03 Markov E=    -408.4665986     t=   592080.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144508  did not converge
Qu     144508 E=   919922.0991076361 steps= 9622 RMS= 0.46325E-01 Markov E=    -408.4665986     t=   592134.3
Qu     144509 E=     -405.8183378989 steps=  567 RMS= 0.92987E-03 Markov E=    -408.4665986     t=   592136.4
Qu     144510 E=     -403.0844382640 steps=  362 RMS= 0.96996E-03 Markov E=    -408.4665986     t=   592137.5
Qu     144511 E=     -408.4666188944 steps=  500 RMS= 0.97800E-03 Markov E=    -408.4665986     t=   592139.2
Qu     144512 E=     -405.6483382217 steps=  496 RMS= 0.97885E-03 Markov E=    -408.4666189     t=   592140.9
Qu     144513 E=     -405.6483498217 steps=  583 RMS= 0.92026E-03 Markov E=    -408.4666189     t=   592143.2
Qu     144514 E=     -405.0966628241 steps=  699 RMS= 0.96814E-03 Markov E=    -405.6483498     t=   592145.9
Qu     144515 E=     -405.1042572114 steps=  677 RMS= 0.82270E-03 Markov E=    -405.0966628     t=   592148.6
Qu     144516 E=     -405.6538454926 steps=  688 RMS= 0.72751E-03 Markov E=    -405.1042572     t=   592151.4
Qu     144517 E=     -390.1982358426 steps=  464 RMS= 0.53069E-03 Markov E=    -405.6538455     t=   592152.9
Qu     144518 E=     -405.6158559908 steps=  733 RMS= 0.95920E-03 Markov E=    -405.6538455     t=   592155.9
Qu     144519 E=     -405.6143828334 steps=  527 RMS= 0.90993E-03 Markov E=    -405.6158560     t=   592157.8
Qu     144520 E=     -408.4666150698 steps=  470 RMS= 0.95777E-03 Markov E=    -405.6143828     t=   592159.4
Qu     144521 E=     -401.0986935300 steps=  519 RMS= 0.70151E-03 Markov E=    -408.4666151     t=   592161.2
Qu     144522 E=     -385.1596755797 steps=  590 RMS= 0.86306E-03 Markov E=    -408.4666151     t=   592163.3
Qu     144523 E=     -408.4666131407 steps=  327 RMS= 0.89356E-03 Markov E=    -408.4666151     t=   592164.3
Qu     144524 E=     -403.6619200451 steps=  655 RMS= 0.64051E-03 Markov E=    -408.4666131     t=   592166.8
Qu     144525 E=     -385.9207351916 steps=  834 RMS= 0.95886E-03 Markov E=    -408.4666131     t=   592170.3
Qu     144526 E=     -408.4665888823 steps=  370 RMS= 0.88205E-03 Markov E=    -408.4666131     t=   592171.4
Qu     144527 E=     -405.7566094511 steps=  550 RMS= 0.92266E-03 Markov E=    -408.4665889     t=   592173.4
Qu     144528 E=     -405.0886247776 steps=  505 RMS= 0.96129E-03 Markov E=    -408.4665889     t=   592175.1
Qu     144529 E=     -405.6483632731 steps=  536 RMS= 0.76180E-03 Markov E=    -408.4665889     t=   592177.1
Qu     144530 E=     -405.6483473488 steps=  543 RMS= 0.97656E-03 Markov E=    -408.4665889     t=   592179.0
Qu     144531 E=     -399.2770595601 steps=  888 RMS= 0.80404E-03 Markov E=    -408.4665889     t=   592182.7
Qu     144532 E=     -408.4667516909 steps=  501 RMS= 0.89273E-03 Markov E=    -408.4665889     t=   592184.4
Qu     144533 E=     -405.6483374598 steps=  503 RMS= 0.94579E-03 Markov E=    -408.4667517     t=   592186.2
Qu     144534 E=     -392.3931711742 steps=  761 RMS= 0.98102E-03 Markov E=    -408.4667517     t=   592189.3
Qu     144535 E=     -399.3247829235 steps=  702 RMS= 0.74313E-03 Markov E=    -408.4667517     t=   592192.0
Qu     144536 E=     -394.8048088698 steps=  565 RMS= 0.88391E-03 Markov E=    -408.4667517     t=   592194.1
Qu     144537 E=     -409.8429259207 steps=  613 RMS= 0.82925E-03 Markov E=    -408.4667517     t=   592196.5
Qu     144538 E=     -388.9687386158 steps=  690 RMS= 0.97647E-03 Markov E=    -409.8429259     t=   592199.3
WARNING - Quench  144539  did not converge
Qu     144539 E=  1644854.2666913820 steps=10000 RMS=  1.9897     Markov E=    -409.8429259     t=   592254.6
Qu     144540 E=     -405.0075986960 steps=  440 RMS= 0.76518E-03 Markov E=    -409.8429259     t=   592256.0
Qu     144541 E=     -402.6357204544 steps=  484 RMS= 0.93400E-03 Markov E=    -409.8429259     t=   592257.7
Qu     144542 E=     -391.4337587978 steps=  765 RMS= 0.99351E-03 Markov E=    -409.8429259     t=   592260.8
Qu     144543 E=     -384.8773675391 steps=  789 RMS= 0.98636E-03 Markov E=    -409.8429259     t=   592264.1
Qu     144544 E=     -409.8429256790 steps=  619 RMS= 0.85928E-03 Markov E=    -409.8429259     t=   592266.5
Qu     144545 E=     -399.4911111911 steps=  803 RMS= 0.96129E-03 Markov E=    -409.8429257     t=   592269.8
Qu     144546 E=     -401.7011317433 steps=  685 RMS= 0.78314E-03 Markov E=    -409.8429257     t=   592272.6
Qu     144547 E=     -400.2142072122 steps=  435 RMS= 0.95412E-03 Markov E=    -409.8429257     t=   592274.0
Qu     144548 E=     -388.8463185415 steps=  899 RMS= 0.97210E-03 Markov E=    -409.8429257     t=   592277.8
Qu     144549 E=     -408.4666076315 steps=  649 RMS= 0.96604E-03 Markov E=    -409.8429257     t=   592280.3
Qu     144550 E=     -401.2547034801 steps=  600 RMS= 0.90003E-03 Markov E=    -408.4666076     t=   592282.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     144551 E=     -408.4666019355 steps=  700 RMS= 0.92253E-03 Markov E=    -408.4666076     t=   592285.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144552  did not converge
Qu     144552 E=   557884.1651911673 steps= 7903 RMS= 0.41680E-02 Markov E=    -408.4666019     t=   592329.4
Qu     144553 E=     -393.6835554561 steps=  567 RMS= 0.95787E-03 Markov E=    -408.4666019     t=   592331.4
Qu     144554 E=     -399.3426681152 steps=  416 RMS= 0.98456E-03 Markov E=    -408.4666019     t=   592332.7
Qu     144555 E=     -403.9569215609 steps=  565 RMS= 0.99702E-03 Markov E=    -408.4666019     t=   592334.8
Qu     144556 E=     -380.1976362054 steps=  799 RMS= 0.98932E-03 Markov E=    -408.4666019     t=   592338.3
Qu     144557 E=     -405.6483437162 steps=  422 RMS= 0.71936E-03 Markov E=    -408.4666019     t=   592339.6
Qu     144558 E=     -390.2172220828 steps=  527 RMS= 0.59995E-03 Markov E=    -408.4666019     t=   592341.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144559  did not converge
Qu     144559 E=     -389.0614896587 steps=  994 RMS= 0.61214E-01 Markov E=    -408.4666019     t=   592346.1
Qu     144560 E=     -391.0549228964 steps=  752 RMS= 0.96573E-03 Markov E=    -408.4666019     t=   592349.2
Qu     144561 E=     -399.9102643556 steps=  623 RMS= 0.94517E-03 Markov E=    -408.4666019     t=   592351.7
Qu     144562 E=     -385.5581728689 steps=  636 RMS= 0.98927E-03 Markov E=    -408.4666019     t=   592354.1
Qu     144563 E=     -409.3056819359 steps=  599 RMS= 0.88623E-03 Markov E=    -408.4666019     t=   592356.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144564  did not converge
Qu     144564 E=     -392.5844666718 steps=  982 RMS= 0.77008E-01 Markov E=    -409.3056819     t=   592361.0
Qu     144565 E=     -406.4387201198 steps= 1471 RMS= 0.72723E-03 Markov E=    -409.3056819     t=   592367.8
Qu     144566 E=     -385.8882742909 steps=  712 RMS= 0.98216E-03 Markov E=    -409.3056819     t=   592370.6
Qu     144567 E=     -399.9834015970 steps=  622 RMS= 0.86563E-03 Markov E=    -409.3056819     t=   592373.0
Qu     144568 E=     -394.5506836225 steps=  942 RMS= 0.78698E-03 Markov E=    -409.3056819     t=   592377.1
Qu     144569 E=     -406.4778293633 steps=  793 RMS= 0.78726E-03 Markov E=    -409.3056819     t=   592380.4
Qu     144570 E=     -406.4767591494 steps=  594 RMS= 0.84312E-03 Markov E=    -409.3056819     t=   592382.8
Qu     144571 E=     -383.4212397850 steps=  848 RMS= 0.69037E-03 Markov E=    -409.3056819     t=   592386.4
Qu     144572 E=     -399.9828679650 steps=  476 RMS= 0.74907E-03 Markov E=    -409.3056819     t=   592388.0
Qu     144573 E=     -406.4451309639 steps=  846 RMS= 0.74147E-03 Markov E=    -409.3056819     t=   592391.5
Qu     144574 E=     -406.4386707437 steps=  797 RMS= 0.80866E-03 Markov E=    -409.3056819     t=   592394.8
Qu     144575 E=     -382.3640326061 steps=  798 RMS= 0.81705E-03 Markov E=    -409.3056819     t=   592398.2
Qu     144576 E=     -388.1506130549 steps=  825 RMS= 0.66083E-03 Markov E=    -409.3056819     t=   592401.7
Qu     144577 E=     -389.8315329718 steps=  666 RMS= 0.67522E-03 Markov E=    -409.3056819     t=   592404.4
Qu     144578 E=     -409.3056883992 steps=  548 RMS= 0.99250E-03 Markov E=    -409.3056819     t=   592406.4
Qu     144579 E=     -406.4768166212 steps=  383 RMS= 0.84784E-03 Markov E=    -409.3056884     t=   592407.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144580  did not converge
Qu     144580 E=   557877.5865792666 steps= 7038 RMS= 0.45689E-02 Markov E=    -409.3056884     t=   592447.0
Qu     144581 E=     -409.3056699888 steps=  483 RMS= 0.97471E-03 Markov E=    -409.3056884     t=   592448.6
Qu     144582 E=     -406.4767779853 steps=  432 RMS= 0.90750E-03 Markov E=    -409.3056700     t=   592450.0
Qu     144583 E=     -397.1605670145 steps=  515 RMS= 0.93550E-03 Markov E=    -406.4767780     t=   592451.8
Qu     144584 E=     -406.4768102260 steps=  452 RMS= 0.93985E-03 Markov E=    -406.4767780     t=   592453.2
Qu     144585 E=     -406.4768686250 steps=  489 RMS= 0.86518E-03 Markov E=    -406.4768102     t=   592454.9
Qu     144586 E=     -398.8307613802 steps=  543 RMS= 0.72279E-03 Markov E=    -406.4768686     t=   592456.9
Qu     144587 E=     -399.7607174301 steps=  507 RMS= 0.97974E-03 Markov E=    -406.4768686     t=   592458.6
Qu     144588 E=     -406.4768098243 steps=  513 RMS= 0.99257E-03 Markov E=    -406.4768686     t=   592460.5
Qu     144589 E=     -406.4768090207 steps=  400 RMS= 0.98715E-03 Markov E=    -406.4768098     t=   592461.7
Qu     144590 E=     -404.0590753738 steps=  380 RMS= 0.72189E-03 Markov E=    -406.4768090     t=   592462.8
Qu     144591 E=     -374.2715485155 steps=  702 RMS= 0.85637E-03 Markov E=    -406.4768090     t=   592465.7
Qu     144592 E=     -401.2484770876 steps=  355 RMS= 0.89358E-03 Markov E=    -406.4768090     t=   592466.8
Qu     144593 E=     -406.4778777308 steps=  612 RMS= 0.93964E-03 Markov E=    -406.4768090     t=   592469.1
Qu     144594 E=     -393.5633771948 steps=  665 RMS= 0.95189E-03 Markov E=    -406.4778777     t=   592471.8
Qu     144595 E=     -401.2485187818 steps=  354 RMS= 0.92962E-03 Markov E=    -406.4778777     t=   592472.9
Qu     144596 E=     -406.4768309205 steps=  416 RMS= 0.99577E-03 Markov E=    -406.4778777     t=   592474.2
Qu     144597 E=     3284.2909508633 steps=  633 RMS= 0.91506E-03 Markov E=    -406.4768309     t=   592476.5
Qu     144598 E=     -400.7847884636 steps=  429 RMS= 0.86055E-03 Markov E=    -406.4768309     t=   592477.9
Qu     144599 E=     -386.2771705157 steps=  741 RMS= 0.69098E-03 Markov E=    -406.4768309     t=   592480.9
Qu     144600 E=     -406.4768215433 steps=  454 RMS= 0.91423E-03 Markov E=    -406.4768309     t=   592482.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     144601 E=     -404.0590315147 steps=  478 RMS= 0.89762E-03 Markov E=    -406.4768215     t=   592484.1
Qu     144602 E=     -406.4768193650 steps=  449 RMS= 0.96033E-03 Markov E=    -406.4768215     t=   592485.6
Qu     144603 E=     -405.9273655841 steps=  569 RMS= 0.95499E-03 Markov E=    -406.4768194     t=   592487.7
Qu     144604 E=     -406.4768038973 steps=  762 RMS= 0.93680E-03 Markov E=    -405.9273656     t=   592490.8
Qu     144605 E=     -409.4136214375 steps=  873 RMS= 0.95789E-03 Markov E=    -406.4768039     t=   592494.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144606  did not converge
Qu     144606 E=   563072.6867974644 steps= 4744 RMS= 0.23626E-01 Markov E=    -409.4136214     t=   592520.3
Qu     144607 E=     -387.1117144332 steps=  437 RMS= 0.82287E-03 Markov E=    -409.4136214     t=   592521.7
Qu     144608 E=     -406.4386941928 steps=  713 RMS= 0.66936E-03 Markov E=    -409.4136214     t=   592524.5
Qu     144609 E=     -403.8863749272 steps=  785 RMS= 0.96040E-03 Markov E=    -409.4136214     t=   592527.8
Qu     144610 E=     -392.8208710157 steps=  419 RMS= 0.87603E-03 Markov E=    -409.4136214     t=   592529.1
Qu     144611 E=     -391.6315561423 steps=  849 RMS= 0.98990E-03 Markov E=    -409.4136214     t=   592532.7
Qu     144612 E=     -396.9036859798 steps=  901 RMS= 0.96996E-03 Markov E=    -409.4136214     t=   592536.6
Qu     144613 E=     -406.4768241573 steps=  428 RMS= 0.98775E-03 Markov E=    -409.4136214     t=   592538.0
Qu     144614 E=     -394.5451987842 steps=  529 RMS= 0.92576E-03 Markov E=    -409.4136214     t=   592539.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144615  did not converge
Qu     144615 E=     -387.8585775071 steps=  993 RMS= 0.39080E-02 Markov E=    -409.4136214     t=   592544.3
Qu     144616 E=     -410.4261310221 steps=  481 RMS= 0.96710E-03 Markov E=    -409.4136214     t=   592545.9
Qu     144617 E=     -398.2161049885 steps=  489 RMS= 0.86788E-03 Markov E=    -410.4261310     t=   592547.6
Qu     144618 E=     -406.0993964483 steps=  512 RMS= 0.96611E-03 Markov E=    -410.4261310     t=   592549.4
Qu     144619 E=     -399.1992925056 steps=  753 RMS= 0.83226E-03 Markov E=    -410.4261310     t=   592552.5
Qu     144620 E=     -410.4261114420 steps=  319 RMS= 0.98752E-03 Markov E=    -410.4261310     t=   592553.3
Qu     144621 E=     -410.4261154524 steps=  443 RMS= 0.84619E-03 Markov E=    -410.4261114     t=   592554.8
Qu     144622 E=     -410.4261057095 steps=  336 RMS= 0.77672E-03 Markov E=    -410.4261155     t=   592555.7
Qu     144623 E=     -382.1890202089 steps=  850 RMS= 0.84678E-03 Markov E=    -410.4261057     t=   592559.3
Qu     144624 E=     -406.7570167417 steps=  502 RMS= 0.99443E-03 Markov E=    -410.4261057     t=   592561.1
Qu     144625 E=     -399.0901725811 steps=  369 RMS= 0.90808E-03 Markov E=    -410.4261057     t=   592562.1
Qu     144626 E=     -406.4387839448 steps=  644 RMS= 0.64215E-03 Markov E=    -410.4261057     t=   592564.7
Qu     144627 E=     -410.4261002857 steps=  435 RMS= 0.99539E-03 Markov E=    -410.4261057     t=   592566.1
Qu     144628 E=     -396.3094177316 steps=  803 RMS= 0.97603E-03 Markov E=    -410.4261003     t=   592569.4
Qu     144629 E=     -369.8246027882 steps=  801 RMS= 0.72355E-03 Markov E=    -410.4261003     t=   592572.7
Qu     144630 E=     -406.4385539793 steps=  594 RMS= 0.88852E-03 Markov E=    -410.4261003     t=   592574.9
Qu     144631 E=     -410.4261168805 steps=  574 RMS= 0.92374E-03 Markov E=    -410.4261003     t=   592577.0
Qu     144632 E=     -409.3056883862 steps=  513 RMS= 0.98591E-03 Markov E=    -410.4261169     t=   592578.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144633  did not converge
Qu     144633 E=   418578.1126240995 steps= 5864 RMS= 0.95274E-02 Markov E=    -410.4261169     t=   592611.3
Qu     144634 E=     -391.4485392285 steps=  556 RMS= 0.98010E-03 Markov E=    -410.4261169     t=   592613.3
Qu     144635 E=     -406.4387121479 steps=  648 RMS= 0.86605E-03 Markov E=    -410.4261169     t=   592615.9
Qu     144636 E=     -401.3510420516 steps=  500 RMS= 0.96361E-03 Markov E=    -410.4261169     t=   592617.6
Qu     144637 E=     -406.4386954767 steps=  492 RMS= 0.92819E-03 Markov E=    -410.4261169     t=   592619.3
Qu     144638 E=     -406.4398105781 steps=  714 RMS= 0.95634E-03 Markov E=    -410.4261169     t=   592622.2
Qu     144639 E=     -406.4386542944 steps=  445 RMS= 0.99997E-03 Markov E=    -410.4261169     t=   592623.7
Qu     144640 E=     -410.4224176615 steps=  460 RMS= 0.93578E-03 Markov E=    -410.4261169     t=   592625.2
Qu     144641 E=     -406.4385560203 steps=  711 RMS= 0.84765E-03 Markov E=    -410.4224177     t=   592628.1
Qu     144642 E=     -389.5537823863 steps=  662 RMS= 0.87813E-03 Markov E=    -410.4224177     t=   592630.7
Qu     144643 E=     -406.4387016868 steps=  537 RMS= 0.77503E-03 Markov E=    -410.4224177     t=   592632.6
Qu     144644 E=     -396.2777269885 steps=  687 RMS= 0.87903E-03 Markov E=    -410.4224177     t=   592635.3
Qu     144645 E=     -385.8240170572 steps=  790 RMS= 0.98173E-03 Markov E=    -410.4224177     t=   592638.6
Qu     144646 E=     -398.7959192694 steps=  370 RMS= 0.95710E-03 Markov E=    -410.4224177     t=   592639.7
Qu     144647 E=     -401.8383606115 steps=  379 RMS= 0.73728E-03 Markov E=    -410.4224177     t=   592640.8
Qu     144648 E=     -388.0245274308 steps=  698 RMS= 0.82040E-03 Markov E=    -410.4224177     t=   592643.6
Qu     144649 E=     -402.0889020439 steps=  670 RMS= 0.81253E-03 Markov E=    -410.4224177     t=   592646.2
Qu     144650 E=     -406.4387197510 steps=  426 RMS= 0.95398E-03 Markov E=    -410.4224177     t=   592647.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     144651 E=     -406.4386988162 steps=  441 RMS= 0.86961E-03 Markov E=    -410.4224177     t=   592648.9
Qu     144652 E=     -393.9897157838 steps=  676 RMS= 0.79885E-03 Markov E=    -410.4224177     t=   592651.6
Qu     144653 E=     -397.4985911229 steps=  762 RMS= 0.89753E-03 Markov E=    -410.4224177     t=   592654.8
Qu     144654 E=     -391.6518102604 steps=  710 RMS= 0.83884E-03 Markov E=    -410.4224177     t=   592657.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144655  did not converge
Qu     144655 E=   550044.1420300617 steps= 9563 RMS= 0.10368E-01 Markov E=    -410.4224177     t=   592709.4
Qu     144656 E=     -396.0358879811 steps=  487 RMS= 0.97056E-03 Markov E=    -410.4224177     t=   592711.1
Qu     144657 E=     -410.4261229864 steps=  415 RMS= 0.66131E-03 Markov E=    -410.4224177     t=   592712.3
Qu     144658 E=     -385.6871973205 steps=  893 RMS= 0.98652E-03 Markov E=    -410.4261230     t=   592716.2
Qu     144659 E=     -410.4260876498 steps=  645 RMS= 0.98710E-03 Markov E=    -410.4261230     t=   592718.7
Qu     144660 E=     -410.4261155158 steps=  377 RMS= 0.90886E-03 Markov E=    -410.4260876     t=   592719.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144661  did not converge
Qu     144661 E=  1032260.3014284190 steps= 5971 RMS= 0.27048E-01 Markov E=    -410.4261155     t=   592752.7
Qu     144662 E=     -381.0993177633 steps=  708 RMS= 0.87857E-03 Markov E=    -410.4261155     t=   592755.4
Qu     144663 E=     -406.4387030522 steps=  569 RMS= 0.86559E-03 Markov E=    -410.4261155     t=   592757.5
Qu     144664 E=     -396.5663568532 steps=  687 RMS= 0.77385E-03 Markov E=    -410.4261155     t=   592760.3
Qu     144665 E=     -410.4261055009 steps=  379 RMS= 0.96247E-03 Markov E=    -410.4261155     t=   592761.4
Qu     144666 E=     -387.7878256277 steps=  781 RMS= 0.85572E-03 Markov E=    -410.4261055     t=   592764.6
Qu     144667 E=     -406.4386924236 steps=  474 RMS= 0.76743E-03 Markov E=    -410.4261055     t=   592766.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144668  did not converge
Qu     144668 E=   418580.1633099616 steps= 5539 RMS= 0.35593E-02 Markov E=    -406.4386924     t=   592796.4
Qu     144669 E=     -391.4842676073 steps=  484 RMS= 0.89428E-03 Markov E=    -406.4386924     t=   592798.0
Qu     144670 E=     -406.4385794624 steps=  583 RMS= 0.99738E-03 Markov E=    -406.4386924     t=   592800.2
Qu     144671 E=     -393.9849332077 steps=  590 RMS= 0.87291E-03 Markov E=    -406.4385795     t=   592802.4
Qu     144672 E=     -385.8621573793 steps=  593 RMS= 0.74526E-03 Markov E=    -406.4385795     t=   592804.6
Qu     144673 E=     -374.7078476308 steps=  751 RMS= 0.82966E-03 Markov E=    -406.4385795     t=   592807.6
Qu     144674 E=     -396.0620785312 steps=  655 RMS= 0.73448E-03 Markov E=    -406.4385795     t=   592810.2
Qu     144675 E=     -406.4386917872 steps=  444 RMS= 0.99040E-03 Markov E=    -406.4385795     t=   592811.6
Qu     144676 E=     -406.4387034653 steps=  551 RMS= 0.87638E-03 Markov E=    -406.4386918     t=   592813.6
Qu     144677 E=     -394.4165926498 steps=  633 RMS= 0.93922E-03 Markov E=    -406.4387035     t=   592816.1
Qu     144678 E=     -406.4390844008 steps=  538 RMS= 0.90333E-03 Markov E=    -406.4387035     t=   592818.1
Qu     144679 E=     -406.4387089556 steps=  513 RMS= 0.70619E-03 Markov E=    -406.4390844     t=   592819.9
Qu     144680 E=     -406.4768317013 steps=  558 RMS= 0.96159E-03 Markov E=    -406.4387090     t=   592822.0
Qu     144681 E=     -409.3043264450 steps=  869 RMS= 0.67919E-03 Markov E=    -406.4768317     t=   592825.7
Qu     144682 E=     -384.5213769276 steps=  626 RMS= 0.86637E-03 Markov E=    -409.3043264     t=   592828.1
Qu     144683 E=     -410.4261217741 steps=  421 RMS= 0.90649E-03 Markov E=    -409.3043264     t=   592829.5
Qu     144684 E=     -406.4386950288 steps= 1090 RMS= 0.70410E-03 Markov E=    -410.4261218     t=   592834.3
Qu     144685 E=     -406.4386769972 steps=  478 RMS= 0.98174E-03 Markov E=    -410.4261218     t=   592835.9
Qu     144686 E=     -410.4261118468 steps=  317 RMS= 0.82801E-03 Markov E=    -410.4261218     t=   592836.8
Qu     144687 E=     -396.0358811792 steps=  478 RMS= 0.86977E-03 Markov E=    -410.4261118     t=   592838.4
Qu     144688 E=     -406.4387135762 steps=  544 RMS= 0.99048E-03 Markov E=    -410.4261118     t=   592840.3
Qu     144689 E=     -405.7354748097 steps=  751 RMS= 0.79016E-03 Markov E=    -410.4261118     t=   592843.3
Qu     144690 E=     -389.5161258348 steps=  476 RMS= 0.98023E-03 Markov E=    -410.4261118     t=   592844.9
Qu     144691 E=     -406.4386652125 steps=  388 RMS= 0.97725E-03 Markov E=    -410.4261118     t=   592846.1
Qu     144692 E=     -406.4387003086 steps=  515 RMS= 0.95443E-03 Markov E=    -410.4261118     t=   592847.9
Qu     144693 E=     -398.6515395573 steps=  620 RMS= 0.70571E-03 Markov E=    -410.4261118     t=   592850.3
Qu     144694 E=     -386.1391629759 steps=  622 RMS= 0.79109E-03 Markov E=    -410.4261118     t=   592852.6
Qu     144695 E=     -410.4261220844 steps=  389 RMS= 0.96461E-03 Markov E=    -410.4261118     t=   592853.8
Qu     144696 E=     -406.4386810559 steps=  533 RMS= 0.95980E-03 Markov E=    -410.4261221     t=   592855.7
Qu     144697 E=     -398.7093294118 steps=  643 RMS= 0.97297E-03 Markov E=    -410.4261221     t=   592858.2
Qu     144698 E=     -406.5411809995 steps=  655 RMS= 0.94480E-03 Markov E=    -410.4261221     t=   592860.8
Qu     144699 E=     -410.4260841254 steps=  332 RMS= 0.94861E-03 Markov E=    -410.4261221     t=   592861.7
Qu     144700 E=     -379.5669697538 steps=  748 RMS= 0.71798E-03 Markov E=    -410.4260841     t=   592864.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     144701 E=     -403.2812949716 steps=  597 RMS= 0.66059E-03 Markov E=    -410.4260841     t=   592866.9
Qu     144702 E=     -399.1993096839 steps=  499 RMS= 0.64668E-03 Markov E=    -410.4260841     t=   592868.7
Qu     144703 E=     -396.1627559079 steps=  944 RMS= 0.95798E-03 Markov E=    -410.4260841     t=   592872.6
Qu     144704 E=     -406.5410792967 steps=  719 RMS= 0.98758E-03 Markov E=    -410.4260841     t=   592875.5
Qu     144705 E=     -406.4386984071 steps=  429 RMS= 0.93748E-03 Markov E=    -410.4260841     t=   592876.9
Qu     144706 E=     -410.4261261897 steps=  380 RMS= 0.94580E-03 Markov E=    -410.4260841     t=   592878.1
Qu     144707 E=     -406.4416297051 steps=  608 RMS= 0.93793E-03 Markov E=    -410.4261262     t=   592880.4
Qu     144708 E=     -410.4261059312 steps=  336 RMS= 0.88045E-03 Markov E=    -410.4261262     t=   592881.3
Qu     144709 E=     -409.3056750792 steps=  483 RMS= 0.95671E-03 Markov E=    -410.4261059     t=   592883.0
Qu     144710 E=     -385.9030753847 steps=  545 RMS= 0.82596E-03 Markov E=    -409.3056751     t=   592884.9
Qu     144711 E=     -393.0388596725 steps=  450 RMS= 0.86423E-03 Markov E=    -409.3056751     t=   592886.3
Qu     144712 E=     -393.0388289212 steps=  375 RMS= 0.91084E-03 Markov E=    -409.3056751     t=   592887.4
Qu     144713 E=     -406.4420502107 steps=  884 RMS= 0.98923E-03 Markov E=    -409.3056751     t=   592891.2
Qu     144714 E=     -387.5819694407 steps=  804 RMS= 0.94366E-03 Markov E=    -409.3056751     t=   592894.6
Qu     144715 E=     -396.1966631875 steps=  814 RMS= 0.89850E-03 Markov E=    -409.3056751     t=   592897.9
Qu     144716 E=     -393.7073347775 steps=  443 RMS= 0.92516E-03 Markov E=    -409.3056751     t=   592899.4
Qu     144717 E=     -385.9029717710 steps=  639 RMS= 0.92964E-03 Markov E=    -409.3056751     t=   592901.8
WARNING - Quench  144718  did not converge
Qu     144718 E=  1454348.0809480780 steps=10000 RMS=  1.4492     Markov E=    -409.3056751     t=   592957.0
Qu     144719 E=     -399.0947372150 steps=  753 RMS= 0.78181E-03 Markov E=    -409.3056751     t=   592960.1
Qu     144720 E=     -411.0272112764 steps=  622 RMS= 0.89726E-03 Markov E=    -409.3056751     t=   592962.5
Qu     144721 E=     -392.1479863607 steps=  721 RMS= 0.82192E-03 Markov E=    -411.0272113     t=   592965.4
Qu     144722 E=     -411.0271949658 steps=  393 RMS= 0.97308E-03 Markov E=    -411.0272113     t=   592966.6
Qu     144723 E=     -390.4417398160 steps=  776 RMS= 0.99140E-03 Markov E=    -411.0271950     t=   592970.0
Qu     144724 E=     -378.1860352253 steps=  564 RMS= 0.98109E-03 Markov E=    -411.0271950     t=   592972.1
Qu     144725 E=     -401.0073466015 steps=  395 RMS= 0.98148E-03 Markov E=    -411.0271950     t=   592974.0
Qu     144726 E=     -403.4108177240 steps=  746 RMS= 0.99832E-03 Markov E=    -411.0271950     t=   592977.1
Qu     144727 E=     -407.1827034981 steps=  383 RMS= 0.93367E-03 Markov E=    -411.0271950     t=   592978.3
Qu     144728 E=     -406.0994024138 steps=  456 RMS= 0.87154E-03 Markov E=    -411.0271950     t=   592979.8
Qu     144729 E=     -406.0993940525 steps=  443 RMS= 0.96909E-03 Markov E=    -411.0271950     t=   592981.2
Qu     144730 E=     -399.7629747509 steps=  530 RMS= 0.98650E-03 Markov E=    -411.0271950     t=   592983.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144731  did not converge
Qu     144731 E=     -391.9837166837 steps=  996 RMS= 0.31106E-02 Markov E=    -411.0271950     t=   592987.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144732  did not converge
Qu     144732 E=   418581.2319038151 steps= 6887 RMS= 0.17363E-02 Markov E=    -411.0271950     t=   593026.0
Qu     144733 E=     -411.0271816267 steps=  346 RMS= 0.81781E-03 Markov E=    -411.0271950     t=   593027.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144734  did not converge
Qu     144734 E=   557866.5249310586 steps= 7053 RMS= 0.42248E-02 Markov E=    -411.0271816     t=   593065.9
Qu     144735 E=     -384.4063364692 steps=  648 RMS= 0.94028E-03 Markov E=    -411.0271816     t=   593068.4
Qu     144736 E=     -392.4460010103 steps=  798 RMS= 0.95912E-03 Markov E=    -411.0271816     t=   593071.8
Qu     144737 E=     -411.0271925372 steps=  418 RMS= 0.78456E-03 Markov E=    -411.0271816     t=   593073.1
Qu     144738 E=     -389.5722616730 steps=  749 RMS= 0.78229E-03 Markov E=    -411.0271925     t=   593076.1
Qu     144739 E=     -402.7908416192 steps=  937 RMS= 0.94892E-03 Markov E=    -411.0271925     t=   593080.2
Qu     144740 E=     -400.5163947380 steps=  463 RMS= 0.96344E-03 Markov E=    -411.0271925     t=   593081.7
Qu     144741 E=     -394.7700866565 steps=  766 RMS= 0.99223E-03 Markov E=    -411.0271925     t=   593084.9
Qu     144742 E=     -406.0994101033 steps=  455 RMS= 0.71812E-03 Markov E=    -411.0271925     t=   593086.4
Qu     144743 E=     -411.1345127683 steps=  834 RMS= 0.78306E-03 Markov E=    -411.0271925     t=   593090.0
Qu     144744 E=     -411.0272042557 steps=  367 RMS= 0.91675E-03 Markov E=    -411.1345128     t=   593091.0
Qu     144745 E=     -411.0271369256 steps=  314 RMS= 0.91942E-03 Markov E=    -411.1345128     t=   593091.9
Qu     144746 E=     -411.0272122257 steps=  503 RMS= 0.88672E-03 Markov E=    -411.0271369     t=   593093.6
Qu     144747 E=     -406.0993805875 steps=  372 RMS= 0.98263E-03 Markov E=    -411.0272122     t=   593094.7
Qu     144748 E=     -391.1250974089 steps=  498 RMS= 0.99197E-03 Markov E=    -411.0272122     t=   593096.5
Qu     144749 E=     -406.4387035060 steps=  412 RMS= 0.99361E-03 Markov E=    -411.0272122     t=   593097.7
Qu     144750 E=     -411.0271871479 steps=  327 RMS= 0.98421E-03 Markov E=    -411.0272122     t=   593098.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     144751 E=     -405.4259692759 steps=  693 RMS= 0.74325E-03 Markov E=    -411.0271871     t=   593101.3
Qu     144752 E=     -395.4945177129 steps=  484 RMS= 0.83583E-03 Markov E=    -411.0271871     t=   593103.0
Qu     144753 E=     -406.0993760557 steps=  406 RMS= 0.96328E-03 Markov E=    -411.0271871     t=   593104.2
Qu     144754 E=     -387.0357510577 steps=  749 RMS= 0.75711E-03 Markov E=    -411.0271871     t=   593107.2
Qu     144755 E=     -406.0993734420 steps=  461 RMS= 0.85925E-03 Markov E=    -411.0271871     t=   593108.7
Qu     144756 E=     -389.7080092755 steps=  702 RMS= 0.95278E-03 Markov E=    -411.0271871     t=   593111.4
Qu     144757 E=     -395.3311054011 steps=  695 RMS= 0.70029E-03 Markov E=    -411.0271871     t=   593114.1
Qu     144758 E=     -390.6175749033 steps=  607 RMS= 0.74257E-03 Markov E=    -411.0271871     t=   593116.5
Qu     144759 E=     -411.0271977626 steps=  419 RMS= 0.93819E-03 Markov E=    -411.0271871     t=   593117.8
Qu     144760 E=     -406.0994039598 steps=  477 RMS= 0.96879E-03 Markov E=    -411.0271978     t=   593119.4
Qu     144761 E=     -406.4387204040 steps=  501 RMS= 0.91027E-03 Markov E=    -411.0271978     t=   593121.1
Qu     144762 E=     -398.6512902714 steps=  400 RMS= 0.88853E-03 Markov E=    -411.0271978     t=   593122.3
Qu     144763 E=     -361.5147299290 steps=  862 RMS= 0.87948E-03 Markov E=    -411.0271978     t=   593125.9
Qu     144764 E=     -411.0271676920 steps=  339 RMS= 0.98172E-03 Markov E=    -411.0271978     t=   593126.9
Qu     144765 E=     -406.0994021156 steps=  490 RMS= 0.94826E-03 Markov E=    -411.0271677     t=   593128.6
Qu     144766 E=     -406.0994007720 steps=  477 RMS= 0.96101E-03 Markov E=    -411.0271677     t=   593130.2
Qu     144767 E=     -389.0973356843 steps=  673 RMS= 0.78489E-03 Markov E=    -411.0271677     t=   593132.8
Qu     144768 E=     -398.4216127349 steps=  429 RMS= 0.98220E-03 Markov E=    -411.0271677     t=   593134.2
Qu     144769 E=     -398.7284528002 steps=  688 RMS= 0.89107E-03 Markov E=    -411.0271677     t=   593137.0
Qu     144770 E=     -403.7144513733 steps=  719 RMS= 0.80369E-03 Markov E=    -411.0271677     t=   593139.9
Qu     144771 E=     -400.3287384018 steps=  663 RMS= 0.78019E-03 Markov E=    -411.0271677     t=   593142.5
Qu     144772 E=     -403.6169576757 steps=  415 RMS= 0.84956E-03 Markov E=    -411.0271677     t=   593143.8
Qu     144773 E=     -404.6049833020 steps=  465 RMS= 0.95221E-03 Markov E=    -411.0271677     t=   593145.4
Qu     144774 E=     -391.9460508795 steps=  534 RMS= 0.76800E-03 Markov E=    -411.0271677     t=   593147.3
Qu     144775 E=     -411.0271939096 steps=  399 RMS= 0.98584E-03 Markov E=    -411.0271677     t=   593148.5
Qu     144776 E=     -398.0489492142 steps=  339 RMS= 0.80341E-03 Markov E=    -411.0271939     t=   593149.5
Qu     144777 E=     -388.7375686207 steps=  621 RMS= 0.77852E-03 Markov E=    -411.0271939     t=   593151.8
Qu     144778 E=     -384.1881414166 steps=  840 RMS= 0.68092E-03 Markov E=    -411.0271939     t=   593155.3
Qu     144779 E=     -411.0272003095 steps=  366 RMS= 0.90179E-03 Markov E=    -411.0271939     t=   593156.4
Qu     144780 E=     -406.0993948726 steps=  451 RMS= 0.96322E-03 Markov E=    -411.0272003     t=   593157.9
Qu     144781 E=     -406.0993465398 steps=  351 RMS= 0.96243E-03 Markov E=    -406.0993949     t=   593158.9
Qu     144782 E=     -406.0993925643 steps=  525 RMS= 0.89255E-03 Markov E=    -406.0993465     t=   593160.7
Qu     144783 E=     -405.8456627295 steps=  727 RMS= 0.95561E-03 Markov E=    -406.0993926     t=   593163.6
Qu     144784 E=     -406.0993252662 steps=  410 RMS= 0.93850E-03 Markov E=    -405.8456627     t=   593164.9
Qu     144785 E=     -401.0060737726 steps=  483 RMS= 0.99585E-03 Markov E=    -406.0993253     t=   593166.5
Qu     144786 E=     -410.6810746410 steps=  685 RMS= 0.85392E-03 Markov E=    -406.0993253     t=   593169.3
Qu     144787 E=     -394.1306360183 steps=  450 RMS= 0.90050E-03 Markov E=    -410.6810746     t=   593170.8
Qu     144788 E=     -410.6810522672 steps=  316 RMS= 0.83114E-03 Markov E=    -410.6810746     t=   593171.6
Qu     144789 E=     -379.2774159005 steps=  563 RMS= 0.93649E-03 Markov E=    -410.6810523     t=   593173.7
Qu     144790 E=     -410.6810013620 steps=  289 RMS= 0.93096E-03 Markov E=    -410.6810523     t=   593174.5
Qu     144791 E=     -400.5422990340 steps=  339 RMS= 0.89341E-03 Markov E=    -410.6810014     t=   593175.5
Qu     144792 E=     -404.2540344518 steps=  390 RMS= 0.89955E-03 Markov E=    -410.6810014     t=   593176.7
Qu     144793 E=     -405.8412495154 steps=  744 RMS= 0.99203E-03 Markov E=    -410.6810014     t=   593179.7
Qu     144794 E=     -398.7084212909 steps=  702 RMS= 0.99631E-03 Markov E=    -410.6810014     t=   593182.5
Qu     144795 E=     -402.6945158820 steps=  657 RMS= 0.99570E-03 Markov E=    -410.6810014     t=   593185.1
Qu     144796 E=     -405.8412771747 steps=  456 RMS= 0.94569E-03 Markov E=    -410.6810014     t=   593186.6
Qu     144797 E=     -385.5390201847 steps=  510 RMS= 0.90448E-03 Markov E=    -410.6810014     t=   593188.4
Qu     144798 E=     -384.3872720266 steps=  925 RMS= 0.99752E-03 Markov E=    -410.6810014     t=   593192.4
Qu     144799 E=     -410.6810437792 steps=  344 RMS= 0.96086E-03 Markov E=    -410.6810014     t=   593193.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144800  did not converge
Qu     144800 E=   557880.5863944519 steps= 4943 RMS= 0.47259E-02 Markov E=    -410.6810438     t=   593220.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     144801 E=     -390.7023130471 steps=  745 RMS= 0.93901E-03 Markov E=    -410.6810438     t=   593223.5
Qu     144802 E=     -401.0556535545 steps=  500 RMS= 0.87739E-03 Markov E=    -410.6810438     t=   593225.2
Qu     144803 E=     -400.5566728103 steps=  471 RMS= 0.90001E-03 Markov E=    -410.6810438     t=   593226.8
Qu     144804 E=     -410.6810397729 steps=  298 RMS= 0.94833E-03 Markov E=    -410.6810438     t=   593227.6
Qu     144805 E=     -405.7605580334 steps=  771 RMS= 0.47796E-03 Markov E=    -410.6810398     t=   593230.7
WARNING - Quench  144806  did not converge
Qu     144806 E=   605390.0230348670 steps=10000 RMS= 0.21462     Markov E=    -405.7605580     t=   593286.3
Qu     144807 E=     -405.8412341635 steps=  442 RMS= 0.94489E-03 Markov E=    -405.7605580     t=   593287.7
Qu     144808 E=     -405.8412721853 steps=  430 RMS= 0.89335E-03 Markov E=    -405.8412342     t=   593289.1
Qu     144809 E=     -405.8412171634 steps=  370 RMS= 0.97668E-03 Markov E=    -405.8412722     t=   593290.2
Qu     144810 E=     -393.5912600259 steps=  470 RMS= 0.88631E-03 Markov E=    -405.8412172     t=   593291.7
Qu     144811 E=     -405.8412764061 steps=  435 RMS= 0.92497E-03 Markov E=    -405.8412172     t=   593293.2
Qu     144812 E=     -405.8412404600 steps=  342 RMS= 0.92317E-03 Markov E=    -405.8412764     t=   593294.2
Qu     144813 E=     -405.8412521522 steps=  448 RMS= 0.99606E-03 Markov E=    -405.8412405     t=   593295.6
Qu     144814 E=     -405.8412765545 steps=  409 RMS= 0.88258E-03 Markov E=    -405.8412522     t=   593296.9
Qu     144815 E=     -378.1566476052 steps=  921 RMS= 0.76442E-03 Markov E=    -405.8412766     t=   593300.8
Qu     144816 E=     -401.0373186518 steps=  489 RMS= 0.96713E-03 Markov E=    -405.8412766     t=   593302.4
Qu     144817 E=     -405.8412613718 steps=  435 RMS= 0.89964E-03 Markov E=    -405.8412766     t=   593303.8
Qu     144818 E=     -402.5318481206 steps=  539 RMS= 0.93477E-03 Markov E=    -405.8412614     t=   593305.8
Qu     144819 E=     -405.8412557845 steps=  414 RMS= 0.96092E-03 Markov E=    -405.8412614     t=   593307.1
Qu     144820 E=     -391.2930342764 steps=  522 RMS= 0.69403E-03 Markov E=    -405.8412558     t=   593308.9
Qu     144821 E=     -405.8412468011 steps=  418 RMS= 0.94195E-03 Markov E=    -405.8412558     t=   593310.2
Qu     144822 E=     2098.0543946138 steps=  944 RMS= 0.50686E-03 Markov E=    -405.8412468     t=   593314.4
Qu     144823 E=     3323.7425643181 steps=  733 RMS= 0.89233E-03 Markov E=    -405.8412468     t=   593317.4
Qu     144824 E=     -405.8412724778 steps=  487 RMS= 0.89467E-03 Markov E=    -405.8412468     t=   593319.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144825  did not converge
Qu     144825 E=   563061.0242964451 steps= 5567 RMS= 0.12251E-01 Markov E=    -405.8412725     t=   593350.1
Qu     144826 E=     -410.6810606263 steps=  605 RMS= 0.86603E-03 Markov E=    -405.8412725     t=   593352.4
Qu     144827 E=     -403.4379126649 steps=  564 RMS= 0.98065E-03 Markov E=    -410.6810606     t=   593354.4
Qu     144828 E=     -410.6811209436 steps=  554 RMS= 0.87873E-03 Markov E=    -410.6810606     t=   593356.4
Qu     144829 E=     -391.7049622375 steps=  726 RMS= 0.96070E-03 Markov E=    -410.6811209     t=   593359.4
WARNING - Quench  144830  did not converge
Qu     144830 E=   919925.4076551457 steps=10000 RMS= 0.10740     Markov E=    -410.6811209     t=   593413.9
Qu     144831 E=     -410.6810488076 steps=  489 RMS= 0.98906E-03 Markov E=    -410.6811209     t=   593415.6
Qu     144832 E=     -405.6745640296 steps=  643 RMS= 0.91062E-03 Markov E=    -410.6810488     t=   593418.1
Qu     144833 E=     -404.5520707828 steps=  504 RMS= 0.95942E-03 Markov E=    -410.6810488     t=   593419.8
Qu     144834 E=     -385.8570513890 steps=  590 RMS= 0.91579E-03 Markov E=    -410.6810488     t=   593422.0
Qu     144835 E=     -405.8412759752 steps=  468 RMS= 0.69890E-03 Markov E=    -410.6810488     t=   593423.6
Qu     144836 E=     -387.6904747466 steps=  840 RMS= 0.81093E-03 Markov E=    -410.6810488     t=   593427.1
Qu     144837 E=     -410.6810356288 steps=  384 RMS= 0.96594E-03 Markov E=    -410.6810488     t=   593428.2
Qu     144838 E=     -410.6810987043 steps=  526 RMS= 0.99807E-03 Markov E=    -410.6810356     t=   593430.1
Qu     144839 E=     -405.8412788221 steps=  417 RMS= 0.99037E-03 Markov E=    -410.6810987     t=   593431.4
Qu     144840 E=     -405.8412636697 steps=  469 RMS= 0.91960E-03 Markov E=    -410.6810987     t=   593432.9
Qu     144841 E=     -405.8412317917 steps=  479 RMS= 0.83248E-03 Markov E=    -410.6810987     t=   593434.5
Qu     144842 E=     -410.6810327177 steps=  372 RMS= 0.99705E-03 Markov E=    -410.6810987     t=   593435.6
Qu     144843 E=     -392.2956169382 steps=  571 RMS= 0.96699E-03 Markov E=    -410.6810327     t=   593437.7
Qu     144844 E=     -405.8412698058 steps=  463 RMS= 0.83709E-03 Markov E=    -410.6810327     t=   593439.2
Qu     144845 E=     -405.8412539333 steps=  444 RMS= 0.98556E-03 Markov E=    -410.6810327     t=   593440.7
Qu     144846 E=     -400.5422997733 steps=  374 RMS= 0.77221E-03 Markov E=    -410.6810327     t=   593441.8
Qu     144847 E=     -398.7142706037 steps=  485 RMS= 0.87026E-03 Markov E=    -410.6810327     t=   593443.4
Qu     144848 E=     -410.6810391188 steps=  430 RMS= 0.94856E-03 Markov E=    -410.6810327     t=   593444.8
Qu     144849 E=     -402.8047395977 steps=  455 RMS= 0.91252E-03 Markov E=    -410.6810391     t=   593446.3
Qu     144850 E=     -410.6810455678 steps=  354 RMS= 0.91248E-03 Markov E=    -410.6810391     t=   593447.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144851  did not converge
Qu     144851 E=  1014864.3202006980 steps= 9585 RMS= 0.75316E-02 Markov E=    -410.6810456     t=   593500.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144852  did not converge
Qu     144852 E=      772.9532161321 steps=  105 RMS=  20.528     Markov E=    -410.6810456     t=   593501.6
TRP   2 in SEG  1 has failed the amide bond check with angle60.086 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     144853 E=     -398.2140313539 steps=  681 RMS= 0.97483E-03 Markov E=    -410.6810456     t=   593504.3
Qu     144854 E=     -406.0992876865 steps=  480 RMS= 0.98096E-03 Markov E=    -410.6810456     t=   593505.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144855  did not converge
Qu     144855 E=     -389.5619846824 steps=  979 RMS= 0.19665     Markov E=    -410.6810456     t=   593510.3
Qu     144856 E=     -410.6810082254 steps=  305 RMS= 0.98438E-03 Markov E=    -410.6810456     t=   593511.1
Qu     144857 E=     -398.7556738445 steps=  672 RMS= 0.84474E-03 Markov E=    -410.6810082     t=   593513.7
Qu     144858 E=     -388.5188750665 steps=  474 RMS= 0.98356E-03 Markov E=    -410.6810082     t=   593515.3
Qu     144859 E=     -405.8412633398 steps=  422 RMS= 0.86954E-03 Markov E=    -410.6810082     t=   593516.6
Qu     144860 E=     -405.8412526085 steps=  400 RMS= 0.98689E-03 Markov E=    -410.6810082     t=   593517.8
Qu     144861 E=     -410.6810402437 steps=  336 RMS= 0.92466E-03 Markov E=    -410.6810082     t=   593518.8
Qu     144862 E=     -410.6810477958 steps=  369 RMS= 0.99235E-03 Markov E=    -410.6810402     t=   593519.8
Qu     144863 E=     -406.0482428901 steps=  796 RMS= 0.93171E-03 Markov E=    -410.6810478     t=   593523.1
Qu     144864 E=     -405.8412564137 steps=  382 RMS= 0.91838E-03 Markov E=    -410.6810478     t=   593524.2
Qu     144865 E=     -401.0691964766 steps=  502 RMS= 0.89242E-03 Markov E=    -410.6810478     t=   593525.9
Qu     144866 E=     -390.5209994140 steps=  403 RMS= 0.78896E-03 Markov E=    -410.6810478     t=   593527.2
Qu     144867 E=     -410.6810379852 steps=  341 RMS= 0.82239E-03 Markov E=    -410.6810478     t=   593528.1
Qu     144868 E=     -406.0993244633 steps=  491 RMS= 0.97895E-03 Markov E=    -410.6810380     t=   593529.8
Qu     144869 E=     -410.6810545442 steps=  399 RMS= 0.98741E-03 Markov E=    -410.6810380     t=   593531.0
Qu     144870 E=   159516.3884858799 steps= 6022 RMS= 0.81973E-03 Markov E=    -410.6810545     t=   593563.0
Qu     144871 E=     -391.8056743274 steps=  707 RMS= 0.80731E-03 Markov E=    -410.6810545     t=   593565.8
Qu     144872 E=     3272.8467179293 steps=  723 RMS= 0.76692E-03 Markov E=    -410.6810545     t=   593568.7
WARNING - Quench  144873  did not converge
Qu     144873 E=   550045.5721287190 steps=10000 RMS= 0.95019     Markov E=    -410.6810545     t=   593622.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144874  did not converge
Qu     144874 E=   414862.5809719054 steps= 6839 RMS= 0.84242E-02 Markov E=    -410.6810545     t=   593660.5
Qu     144875 E=     -390.4182883953 steps=  614 RMS= 0.95699E-03 Markov E=    -410.6810545     t=   593662.8
Qu     144876 E=     -410.6810670088 steps=  744 RMS= 0.89645E-03 Markov E=    -410.6810545     t=   593665.8
Qu     144877 E=     -375.9060512608 steps=  751 RMS= 0.92188E-03 Markov E=    -410.6810670     t=   593668.9
Qu     144878 E=     -410.7036757136 steps=  729 RMS= 0.96150E-03 Markov E=    -410.6810670     t=   593671.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144879  did not converge
Qu     144879 E=     -388.6657640631 steps=  990 RMS=  22.743     Markov E=    -410.7036757     t=   593676.0
Qu     144880 E=     -381.2600197747 steps= 1209 RMS= 0.86507E-03 Markov E=    -410.7036757     t=   593681.6
Qu     144881 E=     -405.8412658446 steps=  427 RMS= 0.82621E-03 Markov E=    -410.7036757     t=   593682.9
Qu     144882 E=     -388.8847521754 steps=  936 RMS= 0.71653E-03 Markov E=    -410.7036757     t=   593687.1
Qu     144883 E=     -410.6810433107 steps=  347 RMS= 0.82019E-03 Markov E=    -410.7036757     t=   593688.0
Qu     144884 E=     -405.8412475947 steps=  435 RMS= 0.81698E-03 Markov E=    -410.6810433     t=   593689.4
Qu     144885 E=     2096.9673308020 steps= 1236 RMS= 0.83194E-03 Markov E=    -410.6810433     t=   593695.2
Qu     144886 E=     -410.6811078962 steps=  601 RMS= 0.69621E-03 Markov E=    -410.6810433     t=   593697.4
Qu     144887 E=     -402.1351267215 steps=  604 RMS= 0.96098E-03 Markov E=    -410.6811079     t=   593699.7
Qu     144888 E=     -400.8909966895 steps=  519 RMS= 0.86507E-03 Markov E=    -410.6811079     t=   593701.5
Qu     144889 E=     -388.5189767910 steps=  673 RMS= 0.79386E-03 Markov E=    -410.6811079     t=   593704.1
Qu     144890 E=     -385.6316009057 steps=  654 RMS= 0.73974E-03 Markov E=    -410.6811079     t=   593706.6
Qu     144891 E=     -387.6926506790 steps=  614 RMS= 0.83195E-03 Markov E=    -410.6811079     t=   593708.9
Qu     144892 E=     -400.0513557925 steps=  417 RMS= 0.87762E-03 Markov E=    -410.6811079     t=   593710.2
Qu     144893 E=     -387.2235120499 steps=  681 RMS= 0.78998E-03 Markov E=    -410.6811079     t=   593712.8
Qu     144894 E=     -400.5423079243 steps=  610 RMS= 0.75254E-03 Markov E=    -410.6811079     t=   593715.1
Qu     144895 E=     -405.8613075152 steps=  662 RMS= 0.98328E-03 Markov E=    -410.6811079     t=   593717.6
Qu     144896 E=     -395.1138560255 steps=  797 RMS= 0.90447E-03 Markov E=    -410.6811079     t=   593720.9
Qu     144897 E=     -405.8468055236 steps=  469 RMS= 0.74920E-03 Markov E=    -410.6811079     t=   593722.4
Qu     144898 E=     -410.6810502930 steps=  839 RMS= 0.97444E-03 Markov E=    -410.6811079     t=   593726.0
Qu     144899 E=     -372.0616979194 steps=  878 RMS= 0.90030E-03 Markov E=    -410.6810503     t=   593729.7
Qu     144900 E=     -405.8412767728 steps=  450 RMS= 0.90833E-03 Markov E=    -410.6810503     t=   593731.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     144901 E=     -405.8208092844 steps=  695 RMS= 0.93952E-03 Markov E=    -410.6810503     t=   593733.9
Qu     144902 E=     -410.6810616058 steps=  456 RMS= 0.87575E-03 Markov E=    -410.6810503     t=   593735.4
Qu     144903 E=     -410.6810691080 steps=  525 RMS= 0.98665E-03 Markov E=    -410.6810616     t=   593737.3
Qu     144904 E=     -400.5426500942 steps=  512 RMS= 0.98594E-03 Markov E=    -410.6810691     t=   593739.1
Qu     144905 E=     -410.6810420608 steps=  590 RMS= 0.94229E-03 Markov E=    -410.6810691     t=   593741.2
Qu     144906 E=     -410.6810551856 steps=  322 RMS= 0.82033E-03 Markov E=    -410.6810421     t=   593742.1
Qu     144907 E=     -389.6928486425 steps=  780 RMS= 0.97188E-03 Markov E=    -410.6810552     t=   593745.4
Qu     144908 E=     -388.2658313610 steps=  662 RMS= 0.85714E-03 Markov E=    -410.6810552     t=   593747.9
Qu     144909 E=     -389.5301504489 steps=  538 RMS= 0.78620E-03 Markov E=    -410.6810552     t=   593749.8
Qu     144910 E=     -405.8192911878 steps=  675 RMS= 0.88536E-03 Markov E=    -410.6810552     t=   593752.4
Qu     144911 E=     -395.4352753685 steps=  385 RMS= 0.76999E-03 Markov E=    -410.6810552     t=   593753.5
Qu     144912 E=     -403.4335453250 steps=  464 RMS= 0.97778E-03 Markov E=    -410.6810552     t=   593755.1
Qu     144913 E=     -393.8112547881 steps=  554 RMS= 0.97301E-03 Markov E=    -410.6810552     t=   593757.1
Qu     144914 E=     -410.6810357610 steps=  417 RMS= 0.83052E-03 Markov E=    -410.6810552     t=   593758.4
Qu     144915 E=     -410.6810501543 steps=  274 RMS= 0.84853E-03 Markov E=    -410.6810358     t=   593759.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144916  did not converge
Qu     144916 E=     2916.9020807086 steps=  988 RMS= 0.15229E-01 Markov E=    -410.6810502     t=   593763.6
Qu     144917 E=     -410.6810323097 steps=  862 RMS= 0.95155E-03 Markov E=    -410.6810502     t=   593767.3
Qu     144918 E=     -410.6810557896 steps=  388 RMS= 0.94071E-03 Markov E=    -410.6810323     t=   593768.4
Qu     144919 E=     -407.2599369319 steps=  483 RMS= 0.73977E-03 Markov E=    -410.6810558     t=   593770.0
Qu     144920 E=     -410.6810391271 steps=  360 RMS= 0.95419E-03 Markov E=    -410.6810558     t=   593771.1
Qu     144921 E=     -410.6810430842 steps=  429 RMS= 0.96599E-03 Markov E=    -410.6810391     t=   593772.4
Qu     144922 E=     -400.3287349397 steps=  762 RMS= 0.86394E-03 Markov E=    -410.6810431     t=   593775.6
WARNING - Quench  144923  did not converge
Qu     144923 E=   968122.0236505591 steps=10000 RMS= 0.14221     Markov E=    -410.6810431     t=   593830.4
Qu     144924 E=     -410.6810384681 steps=  336 RMS= 0.82508E-03 Markov E=    -410.6810431     t=   593831.4
Qu     144925 E=     -409.6451677035 steps=  450 RMS= 0.92667E-03 Markov E=    -410.6810385     t=   593832.8
Qu     144926 E=     3336.5962862338 steps=  713 RMS= 0.87169E-03 Markov E=    -409.6451677     t=   593835.6
Qu     144927 E=     -393.2159174701 steps=  827 RMS= 0.79437E-03 Markov E=    -409.6451677     t=   593839.0
Qu     144928 E=     -402.5494899189 steps=  573 RMS= 0.99939E-03 Markov E=    -409.6451677     t=   593841.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144929  did not converge
Qu     144929 E=   419324.9020899276 steps= 9471 RMS= 0.72664E-02 Markov E=    -409.6451677     t=   593892.1
Qu     144930 E=     -385.4363493515 steps=  817 RMS= 0.74565E-03 Markov E=    -409.6451677     t=   593895.5
Qu     144931 E=     -389.3784166847 steps= 1235 RMS= 0.87482E-03 Markov E=    -409.6451677     t=   593901.4
Qu     144932 E=     -384.4118399942 steps= 1032 RMS= 0.80434E-03 Markov E=    -409.6451677     t=   593905.9
Qu     144933 E=     2152.3683340256 steps=  597 RMS= 0.88144E-03 Markov E=    -409.6451677     t=   593908.1
Qu     144934 E=     -381.4817690587 steps=  400 RMS= 0.82653E-03 Markov E=    -409.6451677     t=   593909.3
Qu     144935 E=     -409.6451740220 steps=  359 RMS= 0.87441E-03 Markov E=    -409.6451677     t=   593910.3
Qu     144936 E=     -398.5154427550 steps=  420 RMS= 0.85083E-03 Markov E=    -409.6451740     t=   593911.6
Qu     144937 E=     -401.5697879741 steps=  502 RMS= 0.97906E-03 Markov E=    -409.6451740     t=   593913.4
Qu     144938 E=     -387.1877359295 steps=  595 RMS= 0.93300E-03 Markov E=    -409.6451740     t=   593915.6
Qu     144939 E=     -382.8230912551 steps= 1031 RMS= 0.77964E-03 Markov E=    -409.6451740     t=   593920.3
Qu     144940 E=     -388.9016866495 steps=  562 RMS= 0.88226E-03 Markov E=    -409.6451740     t=   593922.3
Qu     144941 E=     -409.6451775716 steps=  423 RMS= 0.85762E-03 Markov E=    -409.6451740     t=   593923.7
Qu     144942 E=     -406.9500731658 steps=  757 RMS= 0.87855E-03 Markov E=    -409.6451776     t=   593926.8
Qu     144943 E=     -406.9500448153 steps=  422 RMS= 0.94400E-03 Markov E=    -406.9500732     t=   593928.1
Qu     144944 E=     -387.3263790795 steps=  517 RMS= 0.83009E-03 Markov E=    -406.9500448     t=   593929.9
Qu     144945 E=     -399.6302408271 steps=  631 RMS= 0.88804E-03 Markov E=    -406.9500448     t=   593932.4
Qu     144946 E=     -401.9010759769 steps=  594 RMS= 0.62984E-03 Markov E=    -406.9500448     t=   593934.7
Qu     144947 E=     -389.3676258711 steps=  601 RMS= 0.98888E-03 Markov E=    -401.9010760     t=   593936.9
Qu     144948 E=     -401.9010526175 steps=  400 RMS= 0.71861E-03 Markov E=    -401.9010760     t=   593938.2
Qu     144949 E=     4458.5563095512 steps=  876 RMS= 0.85655E-03 Markov E=    -401.9010526     t=   593941.9
Qu     144950 E=     -406.9126455859 steps=  367 RMS= 0.84665E-03 Markov E=    -401.9010526     t=   593943.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     144951 E=     -402.6246233065 steps=  548 RMS= 0.78179E-03 Markov E=    -406.9126456     t=   593944.9
Qu     144952 E=     -406.9126644962 steps=  328 RMS= 0.82044E-03 Markov E=    -406.9126456     t=   593945.8
Qu     144953 E=     -382.5099606718 steps=  526 RMS= 0.82512E-03 Markov E=    -406.9126645     t=   593947.7
Qu     144954 E=     -399.7986453937 steps=  605 RMS= 0.89626E-03 Markov E=    -406.9126645     t=   593950.0
Qu     144955 E=     -406.9126819958 steps=  419 RMS= 0.95737E-03 Markov E=    -406.9126645     t=   593951.3
Qu     144956 E=     -397.8853720179 steps=  495 RMS= 0.75499E-03 Markov E=    -406.9126820     t=   593953.0
Qu     144957 E=     -406.9500682589 steps=  510 RMS= 0.95579E-03 Markov E=    -406.9126820     t=   593954.8
Qu     144958 E=     -404.5237808198 steps=  453 RMS= 0.96031E-03 Markov E=    -406.9500683     t=   593956.3
Qu     144959 E=     -406.9500764562 steps=  682 RMS= 0.73083E-03 Markov E=    -406.9500683     t=   593959.0
Qu     144960 E=     -406.9500695081 steps=  561 RMS= 0.98732E-03 Markov E=    -406.9500765     t=   593961.1
Qu     144961 E=     -406.9500005375 steps=  374 RMS= 0.96141E-03 Markov E=    -406.9500695     t=   593962.2
Qu     144962 E=     -406.9500797377 steps=  379 RMS= 0.72602E-03 Markov E=    -406.9500005     t=   593963.3
Qu     144963 E=     -402.1377192588 steps=  619 RMS= 0.96466E-03 Markov E=    -406.9500797     t=   593965.7
Qu     144964 E=     -406.9500762937 steps=  476 RMS= 0.78577E-03 Markov E=    -406.9500797     t=   593967.3
Qu     144965 E=     -396.5025721546 steps=  465 RMS= 0.96389E-03 Markov E=    -406.9500763     t=   593968.9
Qu     144966 E=     -406.9500748470 steps=  475 RMS= 0.90145E-03 Markov E=    -406.9500763     t=   593970.5
Qu     144967 E=     -406.9508677931 steps=  520 RMS= 0.98354E-03 Markov E=    -406.9500748     t=   593972.3
Qu     144968 E=     -406.9500025366 steps=  399 RMS= 0.73667E-03 Markov E=    -406.9508678     t=   593973.5
Qu     144969 E=     -409.8951791942 steps=  805 RMS= 0.80369E-03 Markov E=    -406.9500025     t=   593976.9
Qu     144970 E=     -409.6451372811 steps=  281 RMS= 0.86504E-03 Markov E=    -409.8951792     t=   593977.6
Qu     144971 E=     -399.5868180253 steps=  608 RMS= 0.91503E-03 Markov E=    -409.6451373     t=   593979.9
Qu     144972 E=     -405.5843709407 steps=  963 RMS= 0.86976E-03 Markov E=    -409.6451373     t=   593983.9
Qu     144973 E=     -401.9814055970 steps= 1045 RMS= 0.94268E-03 Markov E=    -409.6451373     t=   593988.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144974  did not converge
Qu     144974 E=   557878.2133157399 steps= 6147 RMS= 0.53014E-01 Markov E=    -409.6451373     t=   594022.5
Qu     144975 E=     -397.6392484908 steps=  627 RMS= 0.96897E-03 Markov E=    -409.6451373     t=   594024.9
Qu     144976 E=     -395.3062044387 steps=  563 RMS= 0.97483E-03 Markov E=    -409.6451373     t=   594026.9
Qu     144977 E=     -406.9498897832 steps=  598 RMS= 0.73841E-03 Markov E=    -409.6451373     t=   594029.1
Qu     144978 E=     -406.9126605946 steps=  514 RMS= 0.95896E-03 Markov E=    -409.6451373     t=   594030.9
Qu     144979 E=     -409.6451747321 steps=  310 RMS= 0.98337E-03 Markov E=    -409.6451373     t=   594031.8
Qu     144980 E=     -406.9064592577 steps=  777 RMS= 0.82066E-03 Markov E=    -409.6451747     t=   594034.9
Qu     144981 E=     -403.6930061211 steps=  471 RMS= 0.95043E-03 Markov E=    -409.6451747     t=   594036.5
WARNING - Quench  144982  did not converge
Qu     144982 E=   942168.8143447457 steps=10000 RMS= 0.10060     Markov E=    -409.6451747     t=   594091.6
Qu     144983 E=     -385.6061035996 steps=  605 RMS= 0.92520E-03 Markov E=    -409.6451747     t=   594093.9
Qu     144984 E=     -411.0197578618 steps=  350 RMS= 0.87261E-03 Markov E=    -409.6451747     t=   594095.0
Qu     144985 E=     -400.8261174441 steps=  366 RMS= 0.97324E-03 Markov E=    -411.0197579     t=   594096.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  144986  did not converge
Qu     144986 E=   563062.2452193870 steps= 4487 RMS= 0.91660E-02 Markov E=    -411.0197579     t=   594121.4
Qu     144987 E=     -406.3175828538 steps=  495 RMS= 0.98125E-03 Markov E=    -411.0197579     t=   594123.2
Qu     144988 E=     -387.7356014901 steps=  476 RMS= 0.99362E-03 Markov E=    -411.0197579     t=   594124.8
Qu     144989 E=     -406.5841757123 steps=  532 RMS= 0.74870E-03 Markov E=    -411.0197579     t=   594126.7
Qu     144990 E=     -384.1962691057 steps=  694 RMS= 0.90894E-03 Markov E=    -411.0197579     t=   594129.4
Qu     144991 E=     -406.3175668423 steps=  455 RMS= 0.97056E-03 Markov E=    -411.0197579     t=   594131.0
Qu     144992 E=     -411.0197599252 steps=  484 RMS= 0.82812E-03 Markov E=    -411.0197579     t=   594132.6
Qu     144993 E=     2106.4209224937 steps=  825 RMS= 0.96320E-03 Markov E=    -411.0197599     t=   594136.3
Qu     144994 E=     -411.0197568655 steps=  453 RMS= 0.71070E-03 Markov E=    -411.0197599     t=   594137.8
Qu     144995 E=     -409.6451726739 steps=  464 RMS= 0.90115E-03 Markov E=    -411.0197569     t=   594139.3
Qu     144996 E=     -406.5698874671 steps=  616 RMS= 0.63829E-03 Markov E=    -411.0197569     t=   594141.7
WARNING - Quench  144997  did not converge
Qu     144997 E=  1555132.2197929510 steps=10000 RMS= 0.10396     Markov E=    -411.0197569     t=   594198.6
Qu     144998 E=     -406.5828913174 steps=  536 RMS= 0.88541E-03 Markov E=    -411.0197569     t=   594200.5
Qu     144999 E=     -401.6142765165 steps=  471 RMS= 0.82099E-03 Markov E=    -406.5828913     t=   594202.1
Qu     145000 E=     -406.0993979746 steps=  447 RMS= 0.80060E-03 Markov E=    -406.5828913     t=   594203.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     145001 E=     -400.5423042417 steps=  459 RMS= 0.98578E-03 Markov E=    -406.0993980     t=   594205.2
Qu     145002 E=     -392.6884897827 steps=  456 RMS= 0.80156E-03 Markov E=    -406.0993980     t=   594206.7
Qu     145003 E=     -396.5457674685 steps=  435 RMS= 0.99143E-03 Markov E=    -406.0993980     t=   594208.1
Qu     145004 E=     -396.2110320005 steps=  527 RMS= 0.98729E-03 Markov E=    -406.0993980     t=   594210.1
Qu     145005 E=     -406.0994058839 steps=  461 RMS= 0.89578E-03 Markov E=    -406.0993980     t=   594211.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145006  did not converge
Qu     145006 E=   557947.2114307153 steps= 6602 RMS= 0.58801E-01 Markov E=    -406.0994059     t=   594248.8
Qu     145007 E=     -406.0624632849 steps=  614 RMS= 0.95848E-03 Markov E=    -406.0994059     t=   594251.2
Qu     145008 E=     -406.0993869332 steps=  508 RMS= 0.74875E-03 Markov E=    -406.0624633     t=   594253.0
Qu     145009 E=     -388.5256029926 steps=  633 RMS= 0.82013E-03 Markov E=    -406.0993869     t=   594255.5
Qu     145010 E=     -400.3321440607 steps=  790 RMS= 0.79476E-03 Markov E=    -406.0993869     t=   594258.9
Qu     145011 E=     -369.9318923627 steps= 1027 RMS= 0.88111E-03 Markov E=    -406.0993869     t=   594263.6
Qu     145012 E=     -394.6625005493 steps=  775 RMS= 0.90775E-03 Markov E=    -406.0993869     t=   594266.7
Qu     145013 E=     -406.0995543902 steps=  542 RMS= 0.72203E-03 Markov E=    -406.0993869     t=   594268.7
Qu     145014 E=     -406.0993662395 steps=  349 RMS= 0.73374E-03 Markov E=    -406.0995544     t=   594269.7
Qu     145015 E=     -401.0073818508 steps=  486 RMS= 0.94758E-03 Markov E=    -406.0993662     t=   594271.4
Qu     145016 E=     -406.0993876083 steps=  408 RMS= 0.99047E-03 Markov E=    -406.0993662     t=   594272.7
Qu     145017 E=     -402.7908523056 steps=  408 RMS= 0.99156E-03 Markov E=    -406.0993876     t=   594274.0
Qu     145018 E=     -392.5808400901 steps=  541 RMS= 0.98771E-03 Markov E=    -406.0993876     t=   594276.0
Qu     145019 E=     -382.4618236601 steps=  633 RMS= 0.84919E-03 Markov E=    -406.0993876     t=   594278.5
Qu     145020 E=     -406.0993845185 steps=  438 RMS= 0.89026E-03 Markov E=    -406.0993876     t=   594279.9
Qu     145021 E=     -399.6271882112 steps=  689 RMS= 0.87558E-03 Markov E=    -406.0993845     t=   594282.8
Qu     145022 E=     -406.0994094898 steps=  505 RMS= 0.79537E-03 Markov E=    -406.0993845     t=   594284.6
WARNING - Quench  145023  did not converge
Qu     145023 E=  1014864.7878962270 steps=10000 RMS= 0.12001     Markov E=    -406.0994095     t=   594341.7
Qu     145024 E=     -406.0995548710 steps=  442 RMS= 0.80332E-03 Markov E=    -406.0994095     t=   594343.1
Qu     145025 E=     -406.0994116864 steps=  462 RMS= 0.55568E-03 Markov E=    -406.0995549     t=   594344.7
Qu     145026 E=     -406.0993650700 steps=  452 RMS= 0.99428E-03 Markov E=    -406.0994117     t=   594346.1
Qu     145027 E=     -406.0438518048 steps=  606 RMS= 0.95892E-03 Markov E=    -406.0993651     t=   594348.4
Qu     145028 E=     -399.1903920322 steps=  578 RMS= 0.97480E-03 Markov E=    -406.0438518     t=   594350.6
Qu     145029 E=     -406.1003977386 steps=  605 RMS= 0.92047E-03 Markov E=    -406.0438518     t=   594352.9
Qu     145030 E=     -386.0877307979 steps=  476 RMS= 0.83127E-03 Markov E=    -406.1003977     t=   594354.5
Qu     145031 E=     -389.6208160488 steps=  572 RMS= 0.89354E-03 Markov E=    -406.1003977     t=   594356.7
Qu     145032 E=     -406.1159949615 steps=  566 RMS= 0.91953E-03 Markov E=    -406.1003977     t=   594358.8
Qu     145033 E=     -401.0350558139 steps=  659 RMS= 0.97324E-03 Markov E=    -406.1159950     t=   594361.4
Qu     145034 E=     -400.5163885995 steps=  440 RMS= 0.91437E-03 Markov E=    -406.1159950     t=   594362.9
Qu     145035 E=     -394.7828920720 steps=  436 RMS= 0.93935E-03 Markov E=    -406.1159950     t=   594364.3
Qu     145036 E=     -390.1324144690 steps=  961 RMS= 0.86970E-03 Markov E=    -406.1159950     t=   594368.6
Qu     145037 E=     -411.0271990919 steps=  454 RMS= 0.87644E-03 Markov E=    -406.1159950     t=   594370.1
Qu     145038 E=     -406.0994001339 steps=  492 RMS= 0.88720E-03 Markov E=    -411.0271991     t=   594371.8
Qu     145039 E=     -409.3056638139 steps=  408 RMS= 0.98682E-03 Markov E=    -411.0271991     t=   594373.1
Qu     145040 E=     -384.2051611435 steps=  606 RMS= 0.94476E-03 Markov E=    -411.0271991     t=   594375.4
Qu     145041 E=     -388.0695009752 steps=  780 RMS= 0.95976E-03 Markov E=    -411.0271991     t=   594378.7
Qu     145042 E=     -406.0994058998 steps=  475 RMS= 0.90625E-03 Markov E=    -411.0271991     t=   594380.3
Qu     145043 E=     -406.0993984104 steps=  428 RMS= 0.94208E-03 Markov E=    -411.0271991     t=   594381.7
Qu     145044 E=     -406.0994003629 steps=  396 RMS= 0.89084E-03 Markov E=    -411.0271991     t=   594382.9
Qu     145045 E=     -399.6222372351 steps=  702 RMS= 0.97686E-03 Markov E=    -411.0271991     t=   594385.9
Qu     145046 E=     -411.0271663331 steps=  370 RMS= 0.94386E-03 Markov E=    -411.0271991     t=   594387.0
Qu     145047 E=     -410.9681794248 steps=  822 RMS= 0.86711E-03 Markov E=    -411.0271663     t=   594390.5
Qu     145048 E=     -390.5368516236 steps=  848 RMS= 0.85573E-03 Markov E=    -410.9681794     t=   594394.1
Qu     145049 E=     -406.0994003635 steps=  448 RMS= 0.85823E-03 Markov E=    -410.9681794     t=   594395.7
Qu     145050 E=     -389.6392050830 steps=  649 RMS= 0.74391E-03 Markov E=    -410.9681794     t=   594398.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     145051 E=     -381.8708025620 steps=  797 RMS= 0.76122E-03 Markov E=    -410.9681794     t=   594401.6
Qu     145052 E=     -389.6556731029 steps=  773 RMS= 0.76692E-03 Markov E=    -410.9681794     t=   594404.8
Qu     145053 E=     -398.6512638091 steps=  391 RMS= 0.91479E-03 Markov E=    -410.9681794     t=   594406.0
Qu     145054 E=     -411.0272050609 steps=  426 RMS= 0.93416E-03 Markov E=    -410.9681794     t=   594407.4
Qu     145055 E=     -411.0272084140 steps=  536 RMS= 0.99183E-03 Markov E=    -411.0272051     t=   594409.4
Qu     145056 E=     -387.0004428221 steps=  823 RMS= 0.67940E-03 Markov E=    -411.0272084     t=   594413.0
Qu     145057 E=     -411.0272000148 steps=  441 RMS= 0.89764E-03 Markov E=    -411.0272084     t=   594414.5
Qu     145058 E=     -394.4075299280 steps=  910 RMS= 0.98444E-03 Markov E=    -411.0272000     t=   594418.5
Qu     145059 E=     -389.6211366231 steps=  586 RMS= 0.85617E-03 Markov E=    -411.0272000     t=   594420.7
Qu     145060 E=     -401.4145956694 steps=  486 RMS= 0.92205E-03 Markov E=    -411.0272000     t=   594422.4
Qu     145061 E=     -374.8667964621 steps=  797 RMS= 0.94388E-03 Markov E=    -411.0272000     t=   594425.9
Qu     145062 E=     -406.1154961407 steps=  687 RMS= 0.67717E-03 Markov E=    -411.0272000     t=   594428.6
Qu     145063 E=     -411.0272498430 steps=  755 RMS= 0.89962E-03 Markov E=    -411.0272000     t=   594431.9
Qu     145064 E=     -406.0739514935 steps=  630 RMS= 0.94986E-03 Markov E=    -411.0272498     t=   594434.3
Qu     145065 E=     -394.8661678928 steps=  792 RMS= 0.56937E-03 Markov E=    -411.0272498     t=   594437.8
Qu     145066 E=     -401.0147306591 steps=  881 RMS= 0.83203E-03 Markov E=    -411.0272498     t=   594441.7
Qu     145067 E=     2092.6466535260 steps= 1086 RMS= 0.77397E-03 Markov E=    -411.0272498     t=   594446.6
Qu     145068 E=     -402.9025039261 steps=  707 RMS= 0.85720E-03 Markov E=    -411.0272498     t=   594449.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145069  did not converge
Qu     145069 E=     -395.3307224111 steps=  985 RMS= 0.47953E-01 Markov E=    -411.0272498     t=   594454.2
Qu     145070 E=     -381.9700690108 steps=  933 RMS= 0.67879E-03 Markov E=    -411.0272498     t=   594458.2
Qu     145071 E=     -411.0272100856 steps=  809 RMS= 0.78220E-03 Markov E=    -411.0272498     t=   594461.7
Qu     145072 E=     -411.0271933685 steps=  439 RMS= 0.96500E-03 Markov E=    -411.0272101     t=   594463.2
Qu     145073 E=     -395.3484363826 steps=  453 RMS= 0.96830E-03 Markov E=    -411.0271934     t=   594464.7
Qu     145074 E=     -406.0993765005 steps=  502 RMS= 0.98060E-03 Markov E=    -411.0271934     t=   594466.5
Qu     145075 E=     -406.0993896442 steps=  491 RMS= 0.94073E-03 Markov E=    -411.0271934     t=   594468.2
Qu     145076 E=     -406.1159945169 steps=  655 RMS= 0.88488E-03 Markov E=    -411.0271934     t=   594470.8
Qu     145077 E=     -406.0993902354 steps=  372 RMS= 0.89770E-03 Markov E=    -411.0271934     t=   594471.9
Qu     145078 E=     -395.2483628521 steps=  817 RMS= 0.79501E-03 Markov E=    -411.0271934     t=   594475.4
Qu     145079 E=     -394.7828854081 steps=  486 RMS= 0.96477E-03 Markov E=    -411.0271934     t=   594477.0
Qu     145080 E=     -411.0271873194 steps=  425 RMS= 0.99637E-03 Markov E=    -411.0271934     t=   594478.4
Qu     145081 E=     -405.0024295280 steps=  575 RMS= 0.84721E-03 Markov E=    -411.0271873     t=   594480.6
Qu     145082 E=     -392.1418685849 steps=  839 RMS= 0.91843E-03 Markov E=    -411.0271873     t=   594484.3
Qu     145083 E=     -406.0993797843 steps=  463 RMS= 0.97221E-03 Markov E=    -411.0271873     t=   594485.8
Qu     145084 E=     -405.8412647175 steps=  602 RMS= 0.94269E-03 Markov E=    -411.0271873     t=   594488.2
WARNING - Quench  145085  did not converge
Qu     145085 E=   557931.8524705243 steps=10000 RMS= 0.65081     Markov E=    -411.0271873     t=   594544.2
Qu     145086 E=     -410.4261049773 steps=  349 RMS= 0.94002E-03 Markov E=    -411.0271873     t=   594545.2
Qu     145087 E=     -408.8368022777 steps=  359 RMS= 0.97977E-03 Markov E=    -410.4261050     t=   594546.3
Qu     145088 E=     -406.4386023938 steps= 1096 RMS= 0.75448E-03 Markov E=    -410.4261050     t=   594551.2
Qu     145089 E=     -405.9470055528 steps=  734 RMS= 0.95561E-03 Markov E=    -410.4261050     t=   594554.3
Qu     145090 E=     -404.6049843761 steps=  440 RMS= 0.97755E-03 Markov E=    -410.4261050     t=   594555.7
Qu     145091 E=     -410.4261268862 steps=  401 RMS= 0.94627E-03 Markov E=    -410.4261050     t=   594556.9
WARNING - Quench  145092  did not converge
Qu     145092 E=   407367.9736278103 steps=10000 RMS= 0.45037     Markov E=    -410.4261269     t=   594614.6
Qu     145093 E=     -398.6830486762 steps=  676 RMS= 0.63230E-03 Markov E=    -410.4261269     t=   594617.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145094  did not converge
Qu     145094 E=     -394.2245438235 steps=  996 RMS= 0.59141E-02 Markov E=    -410.4261269     t=   594622.1
Qu     145095 E=     -398.1498660911 steps=  729 RMS= 0.94630E-03 Markov E=    -410.4261269     t=   594625.1
Qu     145096 E=     -406.4386440676 steps=  866 RMS= 0.85955E-03 Markov E=    -410.4261269     t=   594629.0
Qu     145097 E=     -406.4387097541 steps=  496 RMS= 0.83339E-03 Markov E=    -410.4261269     t=   594630.8
Qu     145098 E=     -397.6993981501 steps=  366 RMS= 0.93834E-03 Markov E=    -410.4261269     t=   594631.8
Qu     145099 E=     -396.1896447029 steps=  686 RMS= 0.75089E-03 Markov E=    -410.4261269     t=   594634.5
Qu     145100 E=     -406.4387143881 steps=  457 RMS= 0.87852E-03 Markov E=    -410.4261269     t=   594636.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     145101 E=     -406.4386981848 steps=  378 RMS= 0.77166E-03 Markov E=    -406.4387144     t=   594637.2
Qu     145102 E=     -406.4387152470 steps=  433 RMS= 0.78297E-03 Markov E=    -406.4386982     t=   594638.6
Qu     145103 E=     -399.4210163296 steps=  516 RMS= 0.81479E-03 Markov E=    -406.4387152     t=   594640.5
Qu     145104 E=     -406.4387150908 steps=  441 RMS= 0.96988E-03 Markov E=    -406.4387152     t=   594641.9
Qu     145105 E=     -406.4387128486 steps=  584 RMS= 0.90742E-03 Markov E=    -406.4387151     t=   594644.2
Qu     145106 E=     -406.0993812474 steps=  700 RMS= 0.84473E-03 Markov E=    -406.4387128     t=   594647.1
Qu     145107 E=     -411.0271963238 steps=  492 RMS= 0.98398E-03 Markov E=    -406.0993812     t=   594648.9
Qu     145108 E=     -406.0993942797 steps=  493 RMS= 0.81263E-03 Markov E=    -411.0271963     t=   594650.6
Qu     145109 E=     -401.9548710433 steps=  444 RMS= 0.59921E-03 Markov E=    -411.0271963     t=   594652.1
Qu     145110 E=     -406.0993910250 steps=  495 RMS= 0.90127E-03 Markov E=    -411.0271963     t=   594653.8
Qu     145111 E=     -411.0271982284 steps=  363 RMS= 0.84584E-03 Markov E=    -411.0271963     t=   594654.9
Qu     145112 E=     -405.8724191888 steps=  697 RMS= 0.75548E-03 Markov E=    -411.0271982     t=   594657.7
Qu     145113 E=     -406.0993651446 steps=  621 RMS= 0.77793E-03 Markov E=    -411.0271982     t=   594660.2
Qu     145114 E=     -379.5162900086 steps=  730 RMS= 0.82241E-03 Markov E=    -411.0271982     t=   594663.0
Qu     145115 E=     -386.8594874276 steps=  655 RMS= 0.87688E-03 Markov E=    -411.0271982     t=   594665.6
Qu     145116 E=     -411.0272079385 steps=  476 RMS= 0.80224E-03 Markov E=    -411.0271982     t=   594667.2
Qu     145117 E=     -407.3622243291 steps=  426 RMS= 0.98811E-03 Markov E=    -411.0272079     t=   594668.6
Qu     145118 E=     -406.0994097100 steps=  487 RMS= 0.99010E-03 Markov E=    -411.0272079     t=   594670.3
Qu     145119 E=     -400.2605116216 steps=  615 RMS= 0.93179E-03 Markov E=    -411.0272079     t=   594672.8
Qu     145120 E=     -411.0271968276 steps=  316 RMS= 0.91462E-03 Markov E=    -411.0272079     t=   594673.7
Qu     145121 E=     -411.0272062280 steps=  389 RMS= 0.56805E-03 Markov E=    -411.0271968     t=   594674.8
Qu     145122 E=     -395.3314919266 steps=  638 RMS= 0.97626E-03 Markov E=    -411.0272062     t=   594677.3
Qu     145123 E=     -388.4073998231 steps=  587 RMS= 0.77605E-03 Markov E=    -411.0272062     t=   594679.4
Qu     145124 E=     -397.8449157948 steps=  621 RMS= 0.93001E-03 Markov E=    -411.0272062     t=   594681.9
Qu     145125 E=     -406.0994095878 steps=  447 RMS= 0.98821E-03 Markov E=    -411.0272062     t=   594683.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145126  did not converge
Qu     145126 E=     -386.2597186500 steps=  992 RMS=  1.1833     Markov E=    -411.0272062     t=   594687.7
Qu     145127 E=     -409.2224679433 steps=  789 RMS= 0.97101E-03 Markov E=    -411.0272062     t=   594691.1
Qu     145128 E=     -406.1157732020 steps=  723 RMS= 0.92577E-03 Markov E=    -411.0272062     t=   594694.0
Qu     145129 E=     -406.0994101101 steps=  517 RMS= 0.99990E-03 Markov E=    -411.0272062     t=   594695.9
Qu     145130 E=     -411.0271779758 steps=  368 RMS= 0.80878E-03 Markov E=    -411.0272062     t=   594697.0
Qu     145131 E=     -411.0271974593 steps=  466 RMS= 0.90150E-03 Markov E=    -411.0271780     t=   594698.6
Qu     145132 E=     -382.6220657144 steps=  721 RMS= 0.90887E-03 Markov E=    -411.0271975     t=   594701.4
Qu     145133 E=     -411.0271654656 steps=  343 RMS= 0.99930E-03 Markov E=    -411.0271975     t=   594702.4
Qu     145134 E=     -406.0993616288 steps=  437 RMS= 0.92986E-03 Markov E=    -411.0271655     t=   594703.9
Qu     145135 E=     -406.0994133921 steps= 1184 RMS= 0.89851E-03 Markov E=    -411.0271655     t=   594709.3
Qu     145136 E=     -399.1441231564 steps=  455 RMS= 0.86167E-03 Markov E=    -411.0271655     t=   594710.8
Qu     145137 E=     -398.6512871950 steps=  427 RMS= 0.86545E-03 Markov E=    -411.0271655     t=   594712.2
Qu     145138 E=     -406.0993846039 steps=  424 RMS= 0.96337E-03 Markov E=    -411.0271655     t=   594713.5
Qu     145139 E=     -410.6810567983 steps=  422 RMS= 0.86626E-03 Markov E=    -411.0271655     t=   594714.9
Qu     145140 E=     -407.9359420759 steps=  362 RMS= 0.94581E-03 Markov E=    -411.0271655     t=   594715.9
Qu     145141 E=     -407.9359618236 steps=  434 RMS= 0.90926E-03 Markov E=    -407.9359421     t=   594717.3
Qu     145142 E=     -391.5379077116 steps=  846 RMS= 0.97150E-03 Markov E=    -407.9359618     t=   594721.0
Qu     145143 E=     -402.1366753013 steps=  433 RMS= 0.99138E-03 Markov E=    -407.9359618     t=   594722.4
Qu     145144 E=     -393.9496440672 steps=  714 RMS= 0.56925E-03 Markov E=    -407.9359618     t=   594725.3
Qu     145145 E=     -386.8895764559 steps=  800 RMS= 0.94540E-03 Markov E=    -407.9359618     t=   594728.7
Qu     145146 E=     -400.3914456155 steps=  681 RMS= 0.87586E-03 Markov E=    -407.9359618     t=   594731.4
Qu     145147 E=     -387.0198942441 steps=  841 RMS= 0.91290E-03 Markov E=    -407.9359618     t=   594735.2
Qu     145148 E=   147627.8067774342 steps= 3790 RMS= 0.70233E-03 Markov E=    -407.9359618     t=   594756.2
Qu     145149 E=     -407.9359482586 steps=  437 RMS= 0.98438E-03 Markov E=    -407.9359618     t=   594757.6
Qu     145150 E=     -394.8008843095 steps=  669 RMS= 0.97770E-03 Markov E=    -407.9359483     t=   594760.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     145151 E=     -380.4109361802 steps=  757 RMS= 0.69942E-03 Markov E=    -407.9359483     t=   594763.6
Qu     145152 E=     -394.5483662917 steps=  722 RMS= 0.84339E-03 Markov E=    -407.9359483     t=   594766.6
Qu     145153 E=     -407.9359428440 steps=  424 RMS= 0.92106E-03 Markov E=    -407.9359483     t=   594767.9
Qu     145154 E=     -399.6299649192 steps=  544 RMS= 0.97990E-03 Markov E=    -407.9359428     t=   594770.0
Qu     145155 E=     -389.2980982400 steps=  641 RMS= 0.99955E-03 Markov E=    -407.9359428     t=   594772.6
Qu     145156 E=     -397.6974959527 steps=  839 RMS= 0.98072E-03 Markov E=    -407.9359428     t=   594776.3
Qu     145157 E=     -391.0806784127 steps=  678 RMS= 0.87975E-03 Markov E=    -407.9359428     t=   594779.0
Qu     145158 E=     -379.6224663459 steps= 1084 RMS= 0.77293E-03 Markov E=    -407.9359428     t=   594783.8
Qu     145159 E=     -406.2021423932 steps=  760 RMS= 0.74066E-03 Markov E=    -407.9359428     t=   594786.8
Qu     145160 E=     -393.5749368897 steps=  729 RMS= 0.90075E-03 Markov E=    -407.9359428     t=   594789.9
Qu     145161 E=     -390.1731427359 steps=  662 RMS= 0.75966E-03 Markov E=    -407.9359428     t=   594792.5
Qu     145162 E=     -393.6411684737 steps= 1178 RMS= 0.74809E-03 Markov E=    -407.9359428     t=   594798.0
Qu     145163 E=     -394.5487179297 steps=  754 RMS= 0.65695E-03 Markov E=    -407.9359428     t=   594801.2
Qu     145164 E=     -391.9242666175 steps=  658 RMS= 0.69980E-03 Markov E=    -407.9359428     t=   594803.8
Qu     145165 E=     2922.9523991873 steps=  698 RMS= 0.92830E-03 Markov E=    -407.9359428     t=   594806.7
Qu     145166 E=     -407.9359658362 steps=  404 RMS= 0.66505E-03 Markov E=    -407.9359428     t=   594807.9
Qu     145167 E=     -397.3956468134 steps=  554 RMS= 0.95705E-03 Markov E=    -407.9359658     t=   594810.0
Qu     145168 E=     -394.5486876856 steps=  830 RMS= 0.81524E-03 Markov E=    -407.9359658     t=   594813.6
Qu     145169 E=     -386.8232504378 steps=  939 RMS= 0.98109E-03 Markov E=    -407.9359658     t=   594817.7
Qu     145170 E=     -397.7007919118 steps=  556 RMS= 0.97753E-03 Markov E=    -407.9359658     t=   594819.8
Qu     145171 E=     -407.9359511007 steps=  396 RMS= 0.81425E-03 Markov E=    -407.9359658     t=   594821.0
Qu     145172 E=     -407.9359423840 steps=  368 RMS= 0.99516E-03 Markov E=    -407.9359511     t=   594822.1
Qu     145173 E=     -397.5960518729 steps=  458 RMS= 0.91648E-03 Markov E=    -407.9359424     t=   594823.6
Qu     145174 E=     -407.9359364759 steps=  496 RMS= 0.95668E-03 Markov E=    -407.9359424     t=   594825.3
Qu     145175 E=     -393.7178679321 steps=  768 RMS= 0.85643E-03 Markov E=    -407.9359365     t=   594828.5
Qu     145176 E=     -407.9359554092 steps=  407 RMS= 0.94954E-03 Markov E=    -407.9359365     t=   594829.8
Qu     145177 E=     -394.5428056591 steps=  613 RMS= 0.96406E-03 Markov E=    -407.9359554     t=   594832.1
Qu     145178 E=     -388.0592266722 steps=  745 RMS= 0.69404E-03 Markov E=    -407.9359554     t=   594835.3
Qu     145179 E=     -391.1660801803 steps=  768 RMS= 0.70737E-03 Markov E=    -407.9359554     t=   594838.5
Qu     145180 E=     -385.0281638198 steps=  664 RMS= 0.67583E-03 Markov E=    -407.9359554     t=   594841.1
Qu     145181 E=     -394.0731653725 steps=  487 RMS= 0.89755E-03 Markov E=    -407.9359554     t=   594842.8
Qu     145182 E=     -397.6953819287 steps=  453 RMS= 0.93960E-03 Markov E=    -407.9359554     t=   594844.3
Qu     145183 E=     -372.3179405360 steps=  856 RMS= 0.91973E-03 Markov E=    -407.9359554     t=   594848.1
Qu     145184 E=     -398.0722301904 steps=  495 RMS= 0.77534E-03 Markov E=    -407.9359554     t=   594849.8
Qu     145185 E=     -384.2783523510 steps=  465 RMS= 0.80400E-03 Markov E=    -407.9359554     t=   594851.4
Qu     145186 E=     -397.5960310594 steps=  754 RMS= 0.78366E-03 Markov E=    -407.9359554     t=   594854.5
Qu     145187 E=     -393.9498223334 steps=  473 RMS= 0.89442E-03 Markov E=    -407.9359554     t=   594856.1
Qu     145188 E=     -394.5487229704 steps=  713 RMS= 0.98673E-03 Markov E=    -407.9359554     t=   594859.0
Qu     145189 E=     -399.6299476416 steps=  472 RMS= 0.88232E-03 Markov E=    -407.9359554     t=   594860.6
WARNING - Quench  145190  did not converge
Qu     145190 E=   609783.7480071464 steps=10000 RMS=  2.3381     Markov E=    -407.9359554     t=   594918.1
Qu     145191 E=     -398.6024910198 steps=  396 RMS= 0.71317E-03 Markov E=    -407.9359554     t=   594919.3
Qu     145192 E=     -399.6298446784 steps=  707 RMS= 0.94995E-03 Markov E=    -407.9359554     t=   594922.2
Qu     145193 E=     -383.7212018624 steps=  630 RMS= 0.99765E-03 Markov E=    -407.9359554     t=   594924.5
Qu     145194 E=     -388.1490308854 steps=  497 RMS= 0.82291E-03 Markov E=    -407.9359554     t=   594926.3
Qu     145195 E=     -390.6254630048 steps=  883 RMS= 0.94476E-03 Markov E=    -407.9359554     t=   594930.1
Qu     145196 E=     -384.1507321506 steps=  559 RMS= 0.68558E-03 Markov E=    -407.9359554     t=   594932.1
Qu     145197 E=     -383.7612510588 steps=  576 RMS= 0.88683E-03 Markov E=    -407.9359554     t=   594934.3
Qu     145198 E=     -407.9422503241 steps=  587 RMS= 0.97987E-03 Markov E=    -407.9359554     t=   594936.5
Qu     145199 E=     -399.9269287578 steps=  424 RMS= 0.84056E-03 Markov E=    -407.9422503     t=   594937.9
Qu     145200 E=     -407.9359451609 steps=  413 RMS= 0.98286E-03 Markov E=    -407.9422503     t=   594939.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     145201 E=     -407.9359327051 steps=  315 RMS= 0.97144E-03 Markov E=    -407.9359452     t=   594940.1
Qu     145202 E=     -407.9359327846 steps=  431 RMS= 0.98769E-03 Markov E=    -407.9359327     t=   594941.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145203  did not converge
Qu     145203 E=   373933.7406130492 steps= 9640 RMS= 0.69387E-02 Markov E=    -407.9359328     t=   594996.1
Qu     145204 E=     -388.5860636213 steps=  813 RMS= 0.95172E-03 Markov E=    -407.9359328     t=   594999.5
Qu     145205 E=     -383.6127175546 steps=  717 RMS= 0.99916E-03 Markov E=    -407.9359328     t=   595002.5
Qu     145206 E=     -396.6379035076 steps=  705 RMS= 0.88111E-03 Markov E=    -407.9359328     t=   595005.4
Qu     145207 E=     -386.2398690282 steps=  710 RMS= 0.83576E-03 Markov E=    -407.9359328     t=   595008.2
Qu     145208 E=     -393.6507277635 steps=  582 RMS= 0.94545E-03 Markov E=    -407.9359328     t=   595010.4
Qu     145209 E=     -399.9269317666 steps=  447 RMS= 0.88623E-03 Markov E=    -407.9359328     t=   595011.9
Qu     145210 E=     -392.4883045840 steps=  892 RMS= 0.99547E-03 Markov E=    -407.9359328     t=   595015.9
Qu     145211 E=     -407.9358936925 steps=  354 RMS= 0.89179E-03 Markov E=    -407.9359328     t=   595016.9
Qu     145212 E=     -397.3957952632 steps=  443 RMS= 0.90989E-03 Markov E=    -407.9358937     t=   595018.3
Qu     145213 E=     -398.6025469327 steps=  509 RMS= 0.66832E-03 Markov E=    -407.9358937     t=   595020.1
Qu     145214 E=     -390.9525330656 steps=  841 RMS= 0.64427E-03 Markov E=    -407.9358937     t=   595023.8
Qu     145215 E=     -385.3484143308 steps=  718 RMS= 0.88803E-03 Markov E=    -407.9358937     t=   595026.6
Qu     145216 E=     -407.9359482655 steps=  365 RMS= 0.79955E-03 Markov E=    -407.9358937     t=   595027.7
Qu     145217 E=     -385.9522846712 steps= 1129 RMS= 0.92786E-03 Markov E=    -407.9359483     t=   595033.0
Qu     145218 E=     -399.6299135944 steps=  614 RMS= 0.88337E-03 Markov E=    -407.9359483     t=   595035.4
Qu     145219 E=     -386.7023091516 steps=  666 RMS= 0.89382E-03 Markov E=    -407.9359483     t=   595038.0
Qu     145220 E=     -399.9269447131 steps=  484 RMS= 0.91628E-03 Markov E=    -407.9359483     t=   595039.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145221  did not converge
Qu     145221 E=  2239023.3544651530 steps= 4903 RMS= 0.51901E-01 Markov E=    -407.9359483     t=   595067.6
Qu     145222 E=     -382.5815239180 steps=  850 RMS= 0.97825E-03 Markov E=    -407.9359483     t=   595071.4
Qu     145223 E=     -398.6025327776 steps=  463 RMS= 0.82296E-03 Markov E=    -407.9359483     t=   595072.9
Qu     145224 E=     -407.9359581445 steps=  718 RMS= 0.67938E-03 Markov E=    -407.9359483     t=   595075.8
Qu     145225 E=     -407.9359248051 steps=  423 RMS= 0.97466E-03 Markov E=    -407.9359581     t=   595077.2
Qu     145226 E=     -390.9524440252 steps=  809 RMS= 0.84933E-03 Markov E=    -407.9359248     t=   595080.7
Qu     145227 E=     -399.9269206070 steps=  439 RMS= 0.87351E-03 Markov E=    -407.9359248     t=   595082.2
Qu     145228 E=     -394.8103860819 steps=  801 RMS= 0.76999E-03 Markov E=    -407.9359248     t=   595085.5
Qu     145229 E=     -394.8009087171 steps=  610 RMS= 0.99825E-03 Markov E=    -407.9359248     t=   595087.9
Qu     145230 E=     -407.9399353730 steps=  632 RMS= 0.92818E-03 Markov E=    -407.9359248     t=   595090.3
Qu     145231 E=     -407.9358940478 steps=  322 RMS= 0.99275E-03 Markov E=    -407.9399354     t=   595091.2
Qu     145232 E=     -399.9276130996 steps=  549 RMS= 0.99772E-03 Markov E=    -407.9358940     t=   595093.2
Qu     145233 E=     -399.9269475629 steps=  496 RMS= 0.95335E-03 Markov E=    -407.9358940     t=   595095.0
Qu     145234 E=     -399.1023564938 steps=  525 RMS= 0.87056E-03 Markov E=    -407.9358940     t=   595096.9
Qu     145235 E=     -407.9359618523 steps=  390 RMS= 0.76955E-03 Markov E=    -407.9358940     t=   595098.0
Qu     145236 E=     -386.0395543674 steps=  674 RMS= 0.74403E-03 Markov E=    -407.9359619     t=   595100.6
Qu     145237 E=     -399.9269355655 steps=  440 RMS= 0.78604E-03 Markov E=    -407.9359619     t=   595102.0
Qu     145238 E=     -407.9359610581 steps=  426 RMS= 0.98832E-03 Markov E=    -407.9359619     t=   595103.4
Qu     145239 E=     -407.9359586862 steps=  461 RMS= 0.75284E-03 Markov E=    -407.9359611     t=   595104.9
Qu     145240 E=   148079.8642054129 steps= 4553 RMS= 0.57744E-03 Markov E=    -407.9359587     t=   595130.8
Qu     145241 E=     -405.6733690242 steps=  491 RMS= 0.93707E-03 Markov E=    -407.9359587     t=   595132.5
Qu     145242 E=     -405.6733920656 steps=  376 RMS= 0.98835E-03 Markov E=    -405.6733690     t=   595133.7
Qu     145243 E=     -388.3140617598 steps=  493 RMS= 0.80780E-03 Markov E=    -405.6733921     t=   595135.4
Qu     145244 E=     -401.7272801420 steps=  548 RMS= 0.90575E-03 Markov E=    -405.6733921     t=   595137.5
Qu     145245 E=     -387.9992696088 steps=  677 RMS= 0.80382E-03 Markov E=    -405.6733921     t=   595140.2
Qu     145246 E=     -395.7069176281 steps=  419 RMS= 0.83158E-03 Markov E=    -405.6733921     t=   595141.6
Qu     145247 E=     -404.3760639593 steps=  380 RMS= 0.98764E-03 Markov E=    -405.6733921     t=   595142.7
Qu     145248 E=     -386.3724770260 steps=  758 RMS= 0.87324E-03 Markov E=    -405.6733921     t=   595145.9
Qu     145249 E=     -400.0872868687 steps=  319 RMS= 0.90138E-03 Markov E=    -405.6733921     t=   595146.8
Qu     145250 E=     -384.2321139826 steps=  730 RMS= 0.91317E-03 Markov E=    -405.6733921     t=   595149.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     145251 E=     -405.7954441122 steps=  541 RMS= 0.85542E-03 Markov E=    -405.6733921     t=   595151.9
Qu     145252 E=     -405.7954429441 steps=  654 RMS= 0.80582E-03 Markov E=    -405.7954441     t=   595154.6
Qu     145253 E=     -386.4627213272 steps=  664 RMS= 0.91977E-03 Markov E=    -405.7954429     t=   595157.3
Qu     145254 E=     -381.8376566913 steps=  442 RMS= 0.85365E-03 Markov E=    -405.7954429     t=   595158.8
Qu     145255 E=     -405.7954382197 steps=  375 RMS= 0.88423E-03 Markov E=    -405.7954429     t=   595159.9
Qu     145256 E=     -405.7954277915 steps=  314 RMS= 0.89048E-03 Markov E=    -405.7954382     t=   595160.8
Qu     145257 E=     -397.2766010115 steps=  459 RMS= 0.87207E-03 Markov E=    -405.7954278     t=   595162.3
Qu     145258 E=     -402.7224608560 steps=  777 RMS= 0.68899E-03 Markov E=    -405.7954278     t=   595165.6
Qu     145259 E=     -404.4915255211 steps=  394 RMS= 0.92347E-03 Markov E=    -405.7954278     t=   595166.8
Qu     145260 E=     -395.5839010259 steps=  854 RMS= 0.99066E-03 Markov E=    -404.4915255     t=   595170.5
Qu     145261 E=     -404.4915419803 steps=  402 RMS= 0.94160E-03 Markov E=    -404.4915255     t=   595171.8
Qu     145262 E=     -404.4915308382 steps=  429 RMS= 0.98176E-03 Markov E=    -404.4915420     t=   595173.2
Qu     145263 E=     -389.4069509974 steps=  925 RMS= 0.73210E-03 Markov E=    -404.4915308     t=   595177.0
Qu     145264 E=     -399.8418726567 steps=  645 RMS= 0.96835E-03 Markov E=    -404.4915308     t=   595179.6
WARNING - Quench  145265  did not converge
Qu     145265 E=   968945.8231311286 steps=10000 RMS= 0.22587     Markov E=    -404.4915308     t=   595236.7
Qu     145266 E=     -399.8338779462 steps=  645 RMS= 0.74378E-03 Markov E=    -404.4915308     t=   595239.3
Qu     145267 E=   147627.2597857720 steps= 3515 RMS= 0.99702E-03 Markov E=    -404.4915308     t=   595258.9
Qu     145268 E=     -390.3940099823 steps=  622 RMS= 0.83705E-03 Markov E=    -404.4915308     t=   595261.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145269  did not converge
Qu     145269 E=  1644860.4383553870 steps= 6909 RMS= 0.18698E-01 Markov E=    -404.4915308     t=   595300.8
Qu     145270 E=     -390.8917265055 steps=  890 RMS= 0.81633E-03 Markov E=    -404.4915308     t=   595304.6
Qu     145271 E=     -375.8325441242 steps=  472 RMS= 0.86621E-03 Markov E=    -404.4915308     t=   595306.2
Qu     145272 E=     -384.2494521603 steps=  715 RMS= 0.86585E-03 Markov E=    -404.4915308     t=   595309.1
Qu     145273 E=     -399.8338965026 steps=  693 RMS= 0.87051E-03 Markov E=    -404.4915308     t=   595311.8
Qu     145274 E=     -381.7775577984 steps=  817 RMS= 0.92820E-03 Markov E=    -404.4915308     t=   595315.3
Qu     145275 E=     -397.9276312919 steps=  771 RMS= 0.74147E-03 Markov E=    -404.4915308     t=   595318.5
Qu     145276 E=     -398.7647886761 steps=  762 RMS= 0.92334E-03 Markov E=    -404.4915308     t=   595321.7
Qu     145277 E=     -390.4427294408 steps=  807 RMS= 0.95270E-03 Markov E=    -404.4915308     t=   595325.1
Qu     145278 E=     -395.2952929366 steps=  965 RMS= 0.94515E-03 Markov E=    -404.4915308     t=   595329.5
Qu     145279 E=     -401.0970864214 steps=  435 RMS= 0.91590E-03 Markov E=    -404.4915308     t=   595330.9
Qu     145280 E=     -393.7375962661 steps=  579 RMS= 0.75698E-03 Markov E=    -404.4915308     t=   595333.1
Qu     145281 E=     -398.7815379454 steps=  371 RMS= 0.99674E-03 Markov E=    -404.4915308     t=   595334.2
Qu     145282 E=     -397.3363441506 steps=  523 RMS= 0.86846E-03 Markov E=    -404.4915308     t=   595336.2
Qu     145283 E=     -381.6089347488 steps=  648 RMS= 0.99929E-03 Markov E=    -404.4915308     t=   595338.7
Qu     145284 E=     -404.0164520533 steps=  565 RMS= 0.81581E-03 Markov E=    -404.4915308     t=   595340.8
Qu     145285 E=     -397.5082916431 steps= 1011 RMS= 0.94349E-03 Markov E=    -404.0164521     t=   595345.4
Qu     145286 E=     -404.0134601871 steps=  374 RMS= 0.86459E-03 Markov E=    -404.0164521     t=   595346.5
Qu     145287 E=     -394.4946186214 steps=  451 RMS= 0.97193E-03 Markov E=    -404.0134602     t=   595348.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145288  did not converge
Qu     145288 E=   407359.3606044716 steps= 5626 RMS= 0.19160E-02 Markov E=    -404.0134602     t=   595380.1
Qu     145289 E=     -398.7826163045 steps=  807 RMS= 0.73993E-03 Markov E=    -404.0134602     t=   595383.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145290  did not converge
Qu     145290 E=     -400.8232950722 steps=  994 RMS=  2.1175     Markov E=    -404.0134602     t=   595388.1
Qu     145291 E=     -397.8797142858 steps=  534 RMS= 0.98829E-03 Markov E=    -400.8232951     t=   595390.0
Qu     145292 E=     -401.0122274734 steps=  877 RMS= 0.75793E-03 Markov E=    -400.8232951     t=   595393.9
Qu     145293 E=     -401.6355432817 steps=  828 RMS= 0.69235E-03 Markov E=    -401.0122275     t=   595397.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145294  did not converge
Qu     145294 E=   418581.8322580805 steps= 6641 RMS= 0.10998E-01 Markov E=    -401.6355433     t=   595435.6
Qu     145295 E=     -402.1695189469 steps=  468 RMS= 0.97587E-03 Markov E=    -401.6355433     t=   595437.2
Qu     145296 E=     -389.6565181519 steps=  901 RMS= 0.79116E-03 Markov E=    -402.1695189     t=   595441.2
Qu     145297 E=     -383.9367565021 steps=  666 RMS= 0.90567E-03 Markov E=    -402.1695189     t=   595443.9
Qu     145298 E=     -395.4627360906 steps=  570 RMS= 0.84467E-03 Markov E=    -402.1695189     t=   595446.0
Qu     145299 E=     -402.1695177748 steps=  364 RMS= 0.90684E-03 Markov E=    -402.1695189     t=   595447.1
Qu     145300 E=     -395.1189300247 steps=  509 RMS= 0.99853E-03 Markov E=    -402.1695178     t=   595448.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     145301 E=     -410.4606702404 steps=  987 RMS= 0.76345E-03 Markov E=    -402.1695178     t=   595453.5
Qu     145302 E=     -406.4387064113 steps=  403 RMS= 0.57814E-03 Markov E=    -410.4606702     t=   595454.8
Qu     145303 E=     -406.4387083456 steps=  603 RMS= 0.94503E-03 Markov E=    -410.4606702     t=   595457.2
Qu     145304 E=     -410.4261177808 steps=  337 RMS= 0.95728E-03 Markov E=    -410.4606702     t=   595458.1
Qu     145305 E=     -398.3890739207 steps=  512 RMS= 0.93427E-03 Markov E=    -410.4261178     t=   595460.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145306  did not converge
Qu     145306 E=     -396.3374323481 steps=  995 RMS= 0.12178E-01 Markov E=    -410.4261178     t=   595464.6
Qu     145307 E=     -406.4386858687 steps=  463 RMS= 0.91295E-03 Markov E=    -410.4261178     t=   595466.1
Qu     145308 E=     2916.3415725390 steps=  800 RMS= 0.69038E-03 Markov E=    -410.4261178     t=   595469.5
Qu     145309 E=     -406.4386986728 steps=  443 RMS= 0.75617E-03 Markov E=    -410.4261178     t=   595471.0
Qu     145310 E=     -393.9849744553 steps=  588 RMS= 0.93952E-03 Markov E=    -406.4386987     t=   595473.2
Qu     145311 E=     -390.9763807217 steps=  508 RMS= 0.84058E-03 Markov E=    -406.4386987     t=   595475.0
Qu     145312 E=     -402.7127327248 steps=  487 RMS= 0.83283E-03 Markov E=    -406.4386987     t=   595476.6
Qu     145313 E=     -406.4387026969 steps=  357 RMS= 0.90678E-03 Markov E=    -406.4386987     t=   595477.7
Qu     145314 E=     -391.2653407208 steps=  461 RMS= 0.82974E-03 Markov E=    -406.4387027     t=   595479.2
Qu     145315 E=     -406.4386855285 steps=  479 RMS= 0.82641E-03 Markov E=    -406.4387027     t=   595480.9
Qu     145316 E=     -406.4386614439 steps=  705 RMS= 0.90436E-03 Markov E=    -406.4386855     t=   595483.7
Qu     145317 E=     -406.4387004369 steps=  443 RMS= 0.97763E-03 Markov E=    -406.4386614     t=   595485.2
Qu     145318 E=     -406.4386756118 steps=  361 RMS= 0.87087E-03 Markov E=    -406.4387004     t=   595486.2
Qu     145319 E=     -397.2618965816 steps=  733 RMS= 0.93760E-03 Markov E=    -406.4386756     t=   595489.3
Qu     145320 E=     -402.1386832708 steps=  363 RMS= 0.88810E-03 Markov E=    -406.4386756     t=   595490.3
Qu     145321 E=     -406.4387012024 steps=  480 RMS= 0.96155E-03 Markov E=    -406.4386756     t=   595492.0
Qu     145322 E=     -401.6452984497 steps=  616 RMS= 0.74866E-03 Markov E=    -406.4387012     t=   595494.4
Qu     145323 E=     -402.0888309098 steps=  522 RMS= 0.95100E-03 Markov E=    -406.4387012     t=   595496.3
Qu     145324 E=     -406.4385477013 steps=  582 RMS= 0.99795E-03 Markov E=    -406.4387012     t=   595498.5
Qu     145325 E=     -389.9557574269 steps=  753 RMS= 0.96945E-03 Markov E=    -406.4385477     t=   595501.5
Qu     145326 E=     -410.4260578878 steps=  733 RMS= 0.92712E-03 Markov E=    -406.4385477     t=   595504.6
Qu     145327 E=     -397.8329414910 steps=  582 RMS= 0.86575E-03 Markov E=    -410.4260579     t=   595506.8
Qu     145328 E=     -406.4387153350 steps=  550 RMS= 0.69990E-03 Markov E=    -410.4260579     t=   595508.8
Qu     145329 E=     -390.4311173089 steps=  746 RMS= 0.82999E-03 Markov E=    -410.4260579     t=   595511.9
Qu     145330 E=     -406.4416612567 steps=  652 RMS= 0.99059E-03 Markov E=    -410.4260579     t=   595514.5
Qu     145331 E=     -397.2524443101 steps=  662 RMS= 0.88223E-03 Markov E=    -410.4260579     t=   595517.1
Qu     145332 E=     -406.4387010563 steps=  449 RMS= 0.89889E-03 Markov E=    -410.4260579     t=   595518.6
Qu     145333 E=     -394.1130056973 steps=  632 RMS= 0.86967E-03 Markov E=    -410.4260579     t=   595521.1
Qu     145334 E=     -398.3891489605 steps=  523 RMS= 0.88415E-03 Markov E=    -410.4260579     t=   595523.0
Qu     145335 E=     -406.4391989383 steps=  787 RMS= 0.80611E-03 Markov E=    -410.4260579     t=   595526.3
Qu     145336 E=     -401.8383409462 steps=  408 RMS= 0.99076E-03 Markov E=    -410.4260579     t=   595527.5
Qu     145337 E=     -410.4261175696 steps=  432 RMS= 0.92868E-03 Markov E=    -410.4260579     t=   595529.0
Qu     145338 E=     -395.5507795950 steps=  629 RMS= 0.98431E-03 Markov E=    -410.4261176     t=   595531.4
Qu     145339 E=     -410.4261207843 steps=  292 RMS= 0.97043E-03 Markov E=    -410.4261176     t=   595532.2
Qu     145340 E=     -394.1365629853 steps=  485 RMS= 0.83461E-03 Markov E=    -410.4261208     t=   595533.9
Qu     145341 E=     -391.7140959947 steps=  851 RMS= 0.98591E-03 Markov E=    -410.4261208     t=   595537.6
Qu     145342 E=     -401.1381958972 steps=  465 RMS= 0.88547E-03 Markov E=    -410.4261208     t=   595539.2
Qu     145343 E=     -396.1758831762 steps=  765 RMS= 0.62650E-03 Markov E=    -410.4261208     t=   595542.3
Qu     145344 E=     -398.8131113074 steps=  860 RMS= 0.96966E-03 Markov E=    -410.4261208     t=   595546.0
Qu     145345 E=     -406.4386969931 steps=  447 RMS= 0.90926E-03 Markov E=    -410.4261208     t=   595547.5
Qu     145346 E=     -392.6496850739 steps=  614 RMS= 0.95142E-03 Markov E=    -410.4261208     t=   595549.9
Qu     145347 E=     -386.9507066998 steps=  491 RMS= 0.87641E-03 Markov E=    -410.4261208     t=   595551.6
Qu     145348 E=     -410.4261319576 steps=  332 RMS= 0.77801E-03 Markov E=    -410.4261208     t=   595552.5
WARNING - Quench  145349  did not converge
Qu     145349 E=   971364.8063261721 steps=10000 RMS=  1.4253     Markov E=    -410.4261320     t=   595609.8
Qu     145350 E=     -406.4387061271 steps=  487 RMS= 0.64339E-03 Markov E=    -410.4261320     t=   595611.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     145351 E=     -399.1514262585 steps=  414 RMS= 0.76579E-03 Markov E=    -410.4261320     t=   595612.9
Qu     145352 E=     -406.4387048466 steps=  505 RMS= 0.93721E-03 Markov E=    -410.4261320     t=   595614.7
Qu     145353 E=     -396.0359039619 steps=  673 RMS= 0.89852E-03 Markov E=    -410.4261320     t=   595617.4
Qu     145354 E=     -410.4261261198 steps=  365 RMS= 0.87461E-03 Markov E=    -410.4261320     t=   595618.5
Qu     145355 E=     -393.3471330882 steps=  454 RMS= 0.77540E-03 Markov E=    -410.4261261     t=   595620.0
Qu     145356 E=     -379.7821931406 steps=  689 RMS= 0.90770E-03 Markov E=    -410.4261261     t=   595622.8
Qu     145357 E=     -399.7584814500 steps=  663 RMS= 0.88326E-03 Markov E=    -410.4261261     t=   595625.5
Qu     145358 E=     -408.8368131705 steps=  377 RMS= 0.93080E-03 Markov E=    -410.4261261     t=   595626.6
Qu     145359 E=     -397.0704050427 steps=  565 RMS= 0.84882E-03 Markov E=    -410.4261261     t=   595628.8
Qu     145360 E=     -385.4862109458 steps=  493 RMS= 0.99563E-03 Markov E=    -410.4261261     t=   595630.5
Qu     145361 E=     -390.3178698461 steps=  652 RMS= 0.89352E-03 Markov E=    -410.4261261     t=   595633.1
Qu     145362 E=     -406.4387192527 steps=  564 RMS= 0.81891E-03 Markov E=    -410.4261261     t=   595635.2
Qu     145363 E=     -410.4261061680 steps=  365 RMS= 0.93540E-03 Markov E=    -410.4261261     t=   595636.3
Qu     145364 E=     -406.4387078587 steps=  506 RMS= 0.89793E-03 Markov E=    -410.4261062     t=   595638.1
Qu     145365 E=     -402.0888642455 steps=  575 RMS= 0.92581E-03 Markov E=    -410.4261062     t=   595640.3
Qu     145366 E=     -406.4463415819 steps=  748 RMS= 0.96632E-03 Markov E=    -410.4261062     t=   595643.5
Qu     145367 E=     -410.4260944378 steps=  316 RMS= 0.88303E-03 Markov E=    -410.4261062     t=   595644.3
Qu     145368 E=     -406.4387107567 steps=  449 RMS= 0.85273E-03 Markov E=    -410.4260944     t=   595645.8
Qu     145369 E=     -406.4386982151 steps=  450 RMS= 0.94393E-03 Markov E=    -410.4260944     t=   595647.3
Qu     145370 E=     -404.2184439051 steps=  585 RMS= 0.99036E-03 Markov E=    -410.4260944     t=   595649.6
Qu     145371 E=     -406.4386899147 steps=  404 RMS= 0.99558E-03 Markov E=    -410.4260944     t=   595650.8
Qu     145372 E=     -400.5277227402 steps=  458 RMS= 0.92001E-03 Markov E=    -406.4386899     t=   595652.4
Qu     145373 E=     -387.6449291838 steps=  821 RMS= 0.94374E-03 Markov E=    -406.4386899     t=   595656.0
Qu     145374 E=     -406.4386974528 steps=  426 RMS= 0.80518E-03 Markov E=    -406.4386899     t=   595657.3
Qu     145375 E=     -406.4386878855 steps=  436 RMS= 0.95642E-03 Markov E=    -406.4386975     t=   595658.8
Qu     145376 E=     -393.9850567668 steps=  581 RMS= 0.95543E-03 Markov E=    -406.4386879     t=   595661.0
Qu     145377 E=     -410.4261394890 steps=  490 RMS= 0.89680E-03 Markov E=    -406.4386879     t=   595662.7
Qu     145378 E=     -409.3056840289 steps=  420 RMS= 0.99982E-03 Markov E=    -410.4261395     t=   595664.1
Qu     145379 E=     -410.4261126165 steps=  433 RMS= 0.98002E-03 Markov E=    -410.4261395     t=   595665.5
Qu     145380 E=     -386.1410444217 steps=  798 RMS= 0.61093E-03 Markov E=    -410.4261126     t=   595668.9
Qu     145381 E=     -410.4262311460 steps=  509 RMS= 0.92947E-03 Markov E=    -410.4261126     t=   595670.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145382  did not converge
Qu     145382 E=     -410.4256668804 steps=  995 RMS= 0.25008E-01 Markov E=    -410.4262311     t=   595675.4
Qu     145383 E=     -406.4387094115 steps=  450 RMS= 0.60036E-03 Markov E=    -410.4256669     t=   595676.9
Qu     145384 E=     -406.4387043806 steps=  409 RMS= 0.95038E-03 Markov E=    -410.4256669     t=   595678.2
Qu     145385 E=     -410.4125688462 steps=  496 RMS= 0.89903E-03 Markov E=    -410.4256669     t=   595679.9
Qu     145386 E=     -406.4387029274 steps=  523 RMS= 0.89241E-03 Markov E=    -410.4125688     t=   595681.8
Qu     145387 E=     -393.5100173061 steps=  445 RMS= 0.98269E-03 Markov E=    -410.4125688     t=   595683.2
Qu     145388 E=     -398.3509426078 steps=  608 RMS= 0.97282E-03 Markov E=    -410.4125688     t=   595685.5
Qu     145389 E=     -410.4261300277 steps=  437 RMS= 0.86204E-03 Markov E=    -410.4125688     t=   595686.9
Qu     145390 E=     -406.4377585462 steps=  657 RMS= 0.83937E-03 Markov E=    -410.4261300     t=   595689.5
Qu     145391 E=     -402.1386922742 steps=  468 RMS= 0.86898E-03 Markov E=    -410.4261300     t=   595691.1
Qu     145392 E=     -397.1873568332 steps=  656 RMS= 0.89716E-03 Markov E=    -410.4261300     t=   595693.7
Qu     145393 E=     -406.4386875359 steps=  495 RMS= 0.75442E-03 Markov E=    -410.4261300     t=   595695.5
Qu     145394 E=     -403.2812460563 steps=  580 RMS= 0.94562E-03 Markov E=    -410.4261300     t=   595697.7
Qu     145395 E=     -398.1378827894 steps=  764 RMS= 0.93064E-03 Markov E=    -410.4261300     t=   595700.9
Qu     145396 E=     -394.1617620783 steps=  662 RMS= 0.94678E-03 Markov E=    -410.4261300     t=   595703.5
Qu     145397 E=     -410.4260850299 steps=  451 RMS= 0.95928E-03 Markov E=    -410.4261300     t=   595705.0
Qu     145398 E=     -406.4387224727 steps=  537 RMS= 0.90234E-03 Markov E=    -410.4260850     t=   595707.0
Qu     145399 E=     -392.6497137964 steps=  613 RMS= 0.55983E-03 Markov E=    -410.4260850     t=   595709.4
Qu     145400 E=     -376.1429362328 steps=  981 RMS= 0.74410E-03 Markov E=    -410.4260850     t=   595713.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     145401 E=     -406.4387047209 steps=  514 RMS= 0.86940E-03 Markov E=    -410.4260850     t=   595715.6
Qu     145402 E=     -410.4261247556 steps=  372 RMS= 0.90551E-03 Markov E=    -410.4260850     t=   595716.7
Qu     145403 E=     -410.4261200161 steps=  414 RMS= 0.88087E-03 Markov E=    -410.4261248     t=   595718.0
Qu     145404 E=     -409.3056934983 steps=  475 RMS= 0.85995E-03 Markov E=    -410.4261200     t=   595719.6
Qu     145405 E=     -410.4261152119 steps=  474 RMS= 0.99585E-03 Markov E=    -410.4261200     t=   595721.2
Qu     145406 E=     -406.4386944370 steps=  447 RMS= 0.93993E-03 Markov E=    -410.4261152     t=   595722.7
Qu     145407 E=     -391.9328692609 steps=  450 RMS= 0.98347E-03 Markov E=    -410.4261152     t=   595724.2
Qu     145408 E=     -400.9430395823 steps=  462 RMS= 0.98697E-03 Markov E=    -410.4261152     t=   595725.7
Qu     145409 E=     -406.4385216828 steps=  663 RMS= 0.94043E-03 Markov E=    -410.4261152     t=   595728.4
Qu     145410 E=     -406.4386875963 steps=  498 RMS= 0.96534E-03 Markov E=    -410.4261152     t=   595730.1
Qu     145411 E=     -401.8488702988 steps=  731 RMS= 0.95386E-03 Markov E=    -410.4261152     t=   595733.0
Qu     145412 E=     -410.4261230933 steps=  325 RMS= 0.69047E-03 Markov E=    -410.4261152     t=   595733.9
Qu     145413 E=     -396.1646419638 steps=  572 RMS= 0.97671E-03 Markov E=    -410.4261231     t=   595736.1
Qu     145414 E=     -402.0836852753 steps=  735 RMS= 0.64804E-03 Markov E=    -410.4261231     t=   595739.1
Qu     145415 E=     -398.2554106426 steps=  625 RMS= 0.87329E-03 Markov E=    -410.4261231     t=   595741.6
Qu     145416 E=     -410.4224971616 steps=  557 RMS= 0.97072E-03 Markov E=    -410.4261231     t=   595743.6
Qu     145417 E=     -410.4261091319 steps=  405 RMS= 0.85885E-03 Markov E=    -410.4224972     t=   595744.9
Qu     145418 E=     -406.4387154053 steps=  407 RMS= 0.98564E-03 Markov E=    -410.4261091     t=   595746.2
Qu     145419 E=     -396.2001044267 steps=  842 RMS= 0.64388E-03 Markov E=    -410.4261091     t=   595749.8
Qu     145420 E=     -398.7958898522 steps=  442 RMS= 0.77140E-03 Markov E=    -410.4261091     t=   595751.3
Qu     145421 E=     -397.5139752976 steps=  656 RMS= 0.99084E-03 Markov E=    -410.4261091     t=   595753.8
Qu     145422 E=     -406.4387070652 steps=  566 RMS= 0.92051E-03 Markov E=    -410.4261091     t=   595756.0
Qu     145423 E=     -410.4261349318 steps=  361 RMS= 0.90341E-03 Markov E=    -410.4261091     t=   595757.0
Qu     145424 E=     -410.4260142657 steps=  786 RMS= 0.94769E-03 Markov E=    -410.4261349     t=   595760.4
Qu     145425 E=     -406.4385268655 steps=  553 RMS= 0.92100E-03 Markov E=    -410.4260143     t=   595762.5
Qu     145426 E=     -406.4386804940 steps=  574 RMS= 0.90226E-03 Markov E=    -410.4260143     t=   595764.7
Qu     145427 E=     -398.7959020128 steps=  603 RMS= 0.86226E-03 Markov E=    -410.4260143     t=   595767.0
Qu     145428 E=     -397.3795388874 steps=  909 RMS= 0.65496E-03 Markov E=    -410.4260143     t=   595771.1
Qu     145429 E=     -403.7144204807 steps=  464 RMS= 0.97770E-03 Markov E=    -410.4260143     t=   595772.7
WARNING - Quench  145430  did not converge
Qu     145430 E=  1644853.7925967190 steps=10000 RMS= 0.33887     Markov E=    -410.4260143     t=   595830.1
Qu     145431 E=     -404.7520463151 steps=  909 RMS= 0.48251E-03 Markov E=    -410.4260143     t=   595834.1
Qu     145432 E=     -410.4261463793 steps=  951 RMS= 0.92468E-03 Markov E=    -410.4260143     t=   595838.5
Qu     145433 E=     -398.7959394081 steps=  386 RMS= 0.95199E-03 Markov E=    -410.4261464     t=   595839.7
Qu     145434 E=     -406.4387142307 steps=  530 RMS= 0.89441E-03 Markov E=    -410.4261464     t=   595841.6
Qu     145435 E=     -406.4386937527 steps=  516 RMS= 0.89763E-03 Markov E=    -410.4261464     t=   595843.5
Qu     145436 E=     -410.4261256386 steps=  430 RMS= 0.99369E-03 Markov E=    -410.4261464     t=   595844.9
Qu     145437 E=     -399.1994282372 steps=  616 RMS= 0.94943E-03 Markov E=    -410.4261256     t=   595847.3
Qu     145438 E=     -406.4387188576 steps=  537 RMS= 0.82439E-03 Markov E=    -410.4261256     t=   595849.2
Qu     145439 E=     -406.4415865287 steps=  732 RMS= 0.86384E-03 Markov E=    -410.4261256     t=   595852.3
Qu     145440 E=     -398.7959229309 steps=  459 RMS= 0.99840E-03 Markov E=    -410.4261256     t=   595853.9
Qu     145441 E=     -406.4387234376 steps=  699 RMS= 0.69704E-03 Markov E=    -410.4261256     t=   595856.8
Qu     145442 E=     -386.2553076515 steps=  740 RMS= 0.95113E-03 Markov E=    -410.4261256     t=   595859.9
Qu     145443 E=     -390.3855520434 steps=  676 RMS= 0.89591E-03 Markov E=    -410.4261256     t=   595862.6
Qu     145444 E=     -391.0598179557 steps=  647 RMS= 0.94260E-03 Markov E=    -410.4261256     t=   595865.2
Qu     145445 E=     -398.9785360165 steps=  868 RMS= 0.57296E-03 Markov E=    -410.4261256     t=   595869.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145446  did not converge
Qu     145446 E=     -395.0962171349 steps=  996 RMS= 0.62630E-01 Markov E=    -410.4261256     t=   595873.8
WARNING - Quench  145447  did not converge
Qu     145447 E=   942178.0016393358 steps=10000 RMS=  1.5090     Markov E=    -410.4261256     t=   595930.4
Qu     145448 E=     -403.4150600008 steps=  465 RMS= 0.71207E-03 Markov E=    -410.4261256     t=   595932.0
Qu     145449 E=     2093.1973024062 steps=  731 RMS= 0.93865E-03 Markov E=    -410.4261256     t=   595935.0
Qu     145450 E=     -406.4386454481 steps=  585 RMS= 0.97552E-03 Markov E=    -410.4261256     t=   595937.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     145451 E=     -400.9430372977 steps=  450 RMS= 0.97220E-03 Markov E=    -410.4261256     t=   595938.7
Qu     145452 E=     4460.0577484842 steps=  899 RMS= 0.89261E-03 Markov E=    -410.4261256     t=   595942.6
Qu     145453 E=     -406.6722115685 steps=  687 RMS= 0.98179E-03 Markov E=    -410.4261256     t=   595945.4
Qu     145454 E=     -398.7959296493 steps=  520 RMS= 0.96687E-03 Markov E=    -410.4261256     t=   595947.3
Qu     145455 E=     -406.4386988958 steps=  609 RMS= 0.80827E-03 Markov E=    -410.4261256     t=   595949.7
Qu     145456 E=     -410.4261034704 steps=  353 RMS= 0.99655E-03 Markov E=    -410.4261256     t=   595950.7
Qu     145457 E=     -410.4259511900 steps=  401 RMS= 0.99504E-03 Markov E=    -410.4261035     t=   595952.0
Qu     145458 E=     -398.7958760778 steps=  608 RMS= 0.90267E-03 Markov E=    -410.4259512     t=   595954.4
Qu     145459 E=     -398.7959070288 steps=  426 RMS= 0.99232E-03 Markov E=    -410.4259512     t=   595955.8
Qu     145460 E=     -389.5021276745 steps= 1020 RMS= 0.91365E-03 Markov E=    -410.4259512     t=   595960.4
Qu     145461 E=     -398.6501774813 steps=  752 RMS= 0.80036E-03 Markov E=    -410.4259512     t=   595963.5
Qu     145462 E=     -406.4385596982 steps=  614 RMS= 0.86932E-03 Markov E=    -410.4259512     t=   595965.9
Qu     145463 E=     -406.4380789598 steps=  860 RMS= 0.89270E-03 Markov E=    -410.4259512     t=   595969.6
Qu     145464 E=     -406.4387251563 steps=  481 RMS= 0.99089E-03 Markov E=    -406.4380790     t=   595971.3
Qu     145465 E=     -406.4387125810 steps=  501 RMS= 0.87106E-03 Markov E=    -406.4387252     t=   595973.0
Qu     145466 E=     -406.4387199788 steps=  662 RMS= 0.94259E-03 Markov E=    -406.4387126     t=   595975.8
Qu     145467 E=     -406.4386547851 steps=  588 RMS= 0.83659E-03 Markov E=    -406.4387200     t=   595978.1
Qu     145468 E=     -406.4399731113 steps=  716 RMS= 0.83217E-03 Markov E=    -406.4386548     t=   595981.0
Qu     145469 E=     -406.4416323605 steps=  681 RMS= 0.72738E-03 Markov E=    -406.4399731     t=   595983.8
Qu     145470 E=     -406.4386938889 steps=  421 RMS= 0.86065E-03 Markov E=    -406.4416324     t=   595985.2
Qu     145471 E=     -403.0013769477 steps=  515 RMS= 0.92945E-03 Markov E=    -406.4386939     t=   595987.1
Qu     145472 E=     -406.4387116815 steps=  492 RMS= 0.95754E-03 Markov E=    -406.4386939     t=   595988.8
Qu     145473 E=     -410.4261871889 steps=  559 RMS= 0.87085E-03 Markov E=    -406.4387117     t=   595990.9
Qu     145474 E=     -406.4387031578 steps=  481 RMS= 0.76904E-03 Markov E=    -410.4261872     t=   595992.6
Qu     145475 E=     -398.7958869434 steps=  522 RMS= 0.95427E-03 Markov E=    -410.4261872     t=   595994.4
Qu     145476 E=     -406.4386873473 steps=  491 RMS= 0.99117E-03 Markov E=    -410.4261872     t=   595996.1
Qu     145477 E=     -409.3056823542 steps=  502 RMS= 0.95275E-03 Markov E=    -410.4261872     t=   595997.9
Qu     145478 E=     -382.0751644880 steps=  711 RMS= 0.76613E-03 Markov E=    -410.4261872     t=   596000.9
Qu     145479 E=     -406.4386786473 steps=  433 RMS= 0.96303E-03 Markov E=    -410.4261872     t=   596002.3
Qu     145480 E=     -410.4260910700 steps=  380 RMS= 0.99490E-03 Markov E=    -410.4261872     t=   596003.4
Qu     145481 E=     -410.4261271049 steps=  349 RMS= 0.94260E-03 Markov E=    -410.4260911     t=   596004.4
Qu     145482 E=     -406.5490959812 steps=  808 RMS= 0.94579E-03 Markov E=    -410.4261271     t=   596007.8
Qu     145483 E=     -410.4261292326 steps=  427 RMS= 0.94768E-03 Markov E=    -410.4261271     t=   596009.2
Qu     145484 E=     -392.9631801703 steps= 1045 RMS= 0.65928E-03 Markov E=    -410.4261292     t=   596014.0
Qu     145485 E=     -410.4261257455 steps=  374 RMS= 0.65915E-03 Markov E=    -410.4261292     t=   596015.1
Qu     145486 E=     -386.6603425662 steps=  805 RMS= 0.92726E-03 Markov E=    -410.4261257     t=   596018.5
WARNING - Quench  145487  did not converge
Qu     145487 E=   407364.2189017655 steps=10000 RMS= 0.16482     Markov E=    -410.4261257     t=   596075.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145488  did not converge
Qu     145488 E=   414864.5784346532 steps= 5250 RMS= 0.22300E-02 Markov E=    -410.4261257     t=   596105.6
Qu     145489 E=     -406.4387166405 steps=  486 RMS= 0.75112E-03 Markov E=    -410.4261257     t=   596107.3
Qu     145490 E=     -399.3809606201 steps=  596 RMS= 0.89174E-03 Markov E=    -410.4261257     t=   596109.6
Qu     145491 E=     -406.4387077114 steps=  508 RMS= 0.78295E-03 Markov E=    -410.4261257     t=   596111.4
Qu     145492 E=     -406.4386833466 steps=  639 RMS= 0.95001E-03 Markov E=    -410.4261257     t=   596113.9
Qu     145493 E=     -410.4260945120 steps=  368 RMS= 0.92703E-03 Markov E=    -410.4261257     t=   596115.0
Qu     145494 E=     -398.7962850410 steps=  657 RMS= 0.98376E-03 Markov E=    -410.4260945     t=   596117.7
Qu     145495 E=     -410.4261177517 steps=  391 RMS= 0.88526E-03 Markov E=    -410.4260945     t=   596118.8
Qu     145496 E=     -406.4386531344 steps=  474 RMS= 0.97296E-03 Markov E=    -410.4261178     t=   596120.5
Qu     145497 E=     -406.4384711724 steps=  835 RMS= 0.76084E-03 Markov E=    -410.4261178     t=   596124.1
Qu     145498 E=     -406.4387146310 steps=  468 RMS= 0.99550E-03 Markov E=    -410.4261178     t=   596125.7
Qu     145499 E=     -410.4260743920 steps=  347 RMS= 0.96448E-03 Markov E=    -410.4261178     t=   596126.7
Qu     145500 E=     -410.4261148099 steps=  410 RMS= 0.99169E-03 Markov E=    -410.4260744     t=   596127.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     145501 E=     -410.4261322919 steps=  404 RMS= 0.86104E-03 Markov E=    -410.4261148     t=   596129.3
Qu     145502 E=     -406.4383029813 steps=  815 RMS= 0.83515E-03 Markov E=    -410.4261323     t=   596132.8
Qu     145503 E=     -410.4260930242 steps=  290 RMS= 0.80993E-03 Markov E=    -410.4261323     t=   596133.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145504  did not converge
Qu     145504 E=   418580.1635775864 steps= 5633 RMS= 0.38272E-02 Markov E=    -410.4260930     t=   596165.2
Qu     145505 E=     -406.4386932454 steps=  498 RMS= 0.75597E-03 Markov E=    -410.4260930     t=   596166.9
Qu     145506 E=     -404.6126678010 steps=  456 RMS= 0.93688E-03 Markov E=    -410.4260930     t=   596168.4
Qu     145507 E=     -410.4261229827 steps=  354 RMS= 0.78972E-03 Markov E=    -410.4260930     t=   596169.4
Qu     145508 E=     -392.6495675009 steps=  784 RMS= 0.81804E-03 Markov E=    -410.4261230     t=   596172.7
Qu     145509 E=     -397.2173115213 steps=  584 RMS= 0.90225E-03 Markov E=    -410.4261230     t=   596174.8
Qu     145510 E=     -406.4387025823 steps=  450 RMS= 0.94492E-03 Markov E=    -410.4261230     t=   596176.3
Qu     145511 E=     -410.4261125880 steps=  462 RMS= 0.99848E-03 Markov E=    -410.4261230     t=   596177.8
Qu     145512 E=     -406.4387026561 steps=  475 RMS= 0.87140E-03 Markov E=    -410.4261126     t=   596179.4
Qu     145513 E=     -384.4392080132 steps=  765 RMS= 0.99895E-03 Markov E=    -410.4261126     t=   596182.5
Qu     145514 E=     -410.4262429046 steps=  478 RMS= 0.87796E-03 Markov E=    -410.4261126     t=   596184.1
Qu     145515 E=     -396.1281462889 steps=  702 RMS= 0.78245E-03 Markov E=    -410.4262429     t=   596186.9
Qu     145516 E=     -384.7868995936 steps=  511 RMS= 0.97664E-03 Markov E=    -410.4262429     t=   596188.6
Qu     145517 E=     -406.4768153490 steps=  771 RMS= 0.63924E-03 Markov E=    -410.4262429     t=   596191.8
Qu     145518 E=     -395.5390993210 steps=  648 RMS= 0.89314E-03 Markov E=    -410.4262429     t=   596194.3
Qu     145519 E=     -386.4149361799 steps=  490 RMS= 0.97738E-03 Markov E=    -410.4262429     t=   596196.0
Qu     145520 E=     -406.4385758080 steps=  711 RMS= 0.62707E-03 Markov E=    -410.4262429     t=   596198.9
Qu     145521 E=     -406.4387065996 steps=  477 RMS= 0.91295E-03 Markov E=    -410.4262429     t=   596200.5
Qu     145522 E=     -393.9129902924 steps=  649 RMS= 0.85291E-03 Markov E=    -410.4262429     t=   596203.0
Qu     145523 E=     -398.7959298816 steps=  466 RMS= 0.93877E-03 Markov E=    -410.4262429     t=   596204.5
Qu     145524 E=     -406.4386923367 steps=  526 RMS= 0.89725E-03 Markov E=    -410.4262429     t=   596206.4
Qu     145525 E=     -410.4261118578 steps=  361 RMS= 0.94700E-03 Markov E=    -410.4262429     t=   596207.4
Qu     145526 E=     -384.5890097094 steps=  739 RMS= 0.86504E-03 Markov E=    -410.4261119     t=   596210.4
Qu     145527 E=     -396.0405984365 steps=  568 RMS= 0.88973E-03 Markov E=    -410.4261119     t=   596212.5
Qu     145528 E=     -398.6077972412 steps=  506 RMS= 0.99010E-03 Markov E=    -410.4261119     t=   596214.2
Qu     145529 E=     -410.4261332420 steps=  362 RMS= 0.64422E-03 Markov E=    -410.4261119     t=   596215.3
Qu     145530 E=     -406.4386795496 steps=  388 RMS= 0.96603E-03 Markov E=    -410.4261332     t=   596216.5
Qu     145531 E=     -384.6761255992 steps=  593 RMS= 0.90616E-03 Markov E=    -410.4261332     t=   596218.7
Qu     145532 E=     -396.4720518056 steps=  598 RMS= 0.88712E-03 Markov E=    -410.4261332     t=   596221.0
Qu     145533 E=     -395.0615800058 steps=  539 RMS= 0.74232E-03 Markov E=    -410.4261332     t=   596222.9
Qu     145534 E=     -406.4386883043 steps=  520 RMS= 0.98284E-03 Markov E=    -410.4261332     t=   596224.7
Qu     145535 E=     -410.4261028663 steps=  331 RMS= 0.80587E-03 Markov E=    -410.4261332     t=   596225.7
Qu     145536 E=     -406.4387085774 steps=  471 RMS= 0.76974E-03 Markov E=    -410.4261029     t=   596227.2
Qu     145537 E=     -406.4387074507 steps=  609 RMS= 0.91229E-03 Markov E=    -410.4261029     t=   596229.6
Qu     145538 E=     -388.0869156918 steps=  539 RMS= 0.77441E-03 Markov E=    -410.4261029     t=   596231.5
Qu     145539 E=     -410.4261046523 steps=  411 RMS= 0.96226E-03 Markov E=    -410.4261029     t=   596232.7
Qu     145540 E=     -410.4261192015 steps=  362 RMS= 0.91199E-03 Markov E=    -410.4261047     t=   596233.8
Qu     145541 E=     -406.4387002288 steps=  455 RMS= 0.96116E-03 Markov E=    -410.4261192     t=   596235.3
Qu     145542 E=     -410.4261088668 steps=  375 RMS= 0.90277E-03 Markov E=    -410.4261192     t=   596236.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145543  did not converge
Qu     145543 E=   557874.0978505664 steps= 9363 RMS= 0.30157E-02 Markov E=    -410.4261089     t=   596288.6
Qu     145544 E=     -406.4387000939 steps=  472 RMS= 0.99505E-03 Markov E=    -410.4261089     t=   596290.2
Qu     145545 E=     -406.4387248579 steps=  529 RMS= 0.84852E-03 Markov E=    -410.4261089     t=   596292.1
Qu     145546 E=     -410.4261033991 steps=  293 RMS= 0.93122E-03 Markov E=    -410.4261089     t=   596292.9
Qu     145547 E=     -395.7559084723 steps=  440 RMS= 0.93885E-03 Markov E=    -410.4261034     t=   596294.3
Qu     145548 E=     -400.0201220952 steps=  688 RMS= 0.76665E-03 Markov E=    -410.4261034     t=   596297.1
Qu     145549 E=     -390.8605576069 steps=  790 RMS= 0.52005E-03 Markov E=    -410.4261034     t=   596300.4
Qu     145550 E=     -406.4455291289 steps=  825 RMS= 0.81750E-03 Markov E=    -410.4261034     t=   596303.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     145551 E=     -406.4387043102 steps=  459 RMS= 0.92642E-03 Markov E=    -410.4261034     t=   596305.3
Qu     145552 E=     -406.4648261901 steps=  509 RMS= 0.90914E-03 Markov E=    -410.4261034     t=   596307.1
Qu     145553 E=     -406.4385664667 steps=  533 RMS= 0.98929E-03 Markov E=    -410.4261034     t=   596309.0
Qu     145554 E=     -409.3056675410 steps=  392 RMS= 0.94679E-03 Markov E=    -410.4261034     t=   596310.1
Qu     145555 E=     -410.4261225172 steps=  414 RMS= 0.92105E-03 Markov E=    -410.4261034     t=   596311.4
Qu     145556 E=     -406.4386647347 steps=  490 RMS= 0.99903E-03 Markov E=    -410.4261225     t=   596313.0
Qu     145557 E=     -410.4261300379 steps=  421 RMS= 0.83146E-03 Markov E=    -410.4261225     t=   596314.3
Qu     145558 E=     -410.4261152611 steps=  423 RMS= 0.82531E-03 Markov E=    -410.4261300     t=   596315.7
Qu     145559 E=     -401.3909836224 steps= 1030 RMS= 0.92307E-03 Markov E=    -410.4261153     t=   596320.3
WARNING - Quench  145560  did not converge
Qu     145560 E=  1644850.5063553940 steps=10000 RMS= 0.76632     Markov E=    -410.4261153     t=   596376.3
Qu     145561 E=     -398.6830092128 steps=  703 RMS= 0.94912E-03 Markov E=    -410.4261153     t=   596379.1
Qu     145562 E=     -406.4395242606 steps=  682 RMS= 0.81907E-03 Markov E=    -410.4261153     t=   596381.8
Qu     145563 E=     -406.4386888925 steps=  450 RMS= 0.97523E-03 Markov E=    -410.4261153     t=   596383.2
Qu     145564 E=     -406.4387118857 steps=  351 RMS= 0.90995E-03 Markov E=    -406.4386889     t=   596384.2
Qu     145565 E=     -395.5390820722 steps=  483 RMS= 0.99101E-03 Markov E=    -406.4387119     t=   596385.9
Qu     145566 E=     -397.3872225111 steps=  364 RMS= 0.92774E-03 Markov E=    -406.4387119     t=   596386.9
Qu     145567 E=     -406.4387051698 steps=  466 RMS= 0.94402E-03 Markov E=    -406.4387119     t=   596388.5
Qu     145568 E=     -409.3057044852 steps=  597 RMS= 0.75857E-03 Markov E=    -406.4387052     t=   596390.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145569  did not converge
Qu     145569 E=   557873.1782845453 steps= 9588 RMS= 0.20812E-01 Markov E=    -409.3057045     t=   596443.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145570  did not converge
Qu     145570 E=     -396.1409576122 steps=  988 RMS= 0.15833     Markov E=    -409.3057045     t=   596448.1
Qu     145571 E=     -406.4766405281 steps=  545 RMS= 0.94124E-03 Markov E=    -409.3057045     t=   596450.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145572  did not converge
Qu     145572 E=     2971.2799240901 steps=  988 RMS= 0.33483E-01 Markov E=    -409.3057045     t=   596454.6
Qu     145573 E=     -406.4387236465 steps=  490 RMS= 0.96889E-03 Markov E=    -409.3057045     t=   596456.3
Qu     145574 E=     -401.2632416129 steps=  488 RMS= 0.91775E-03 Markov E=    -409.3057045     t=   596458.0
Qu     145575 E=     -409.3056961266 steps=  464 RMS= 0.87814E-03 Markov E=    -409.3057045     t=   596459.5
Qu     145576 E=     -406.4386676209 steps=  668 RMS= 0.98303E-03 Markov E=    -409.3056961     t=   596462.1
Qu     145577 E=     -406.4422700498 steps=  637 RMS= 0.93966E-03 Markov E=    -406.4386676     t=   596464.5
Qu     145578 E=     -406.4386946240 steps=  484 RMS= 0.94195E-03 Markov E=    -406.4422700     t=   596466.2
Qu     145579 E=     -406.4386954840 steps=  483 RMS= 0.91600E-03 Markov E=    -406.4386946     t=   596467.8
Qu     145580 E=     -406.4387203310 steps=  479 RMS= 0.86420E-03 Markov E=    -406.4386955     t=   596469.4
Qu     145581 E=     -406.4386994533 steps=  346 RMS= 0.95335E-03 Markov E=    -406.4387203     t=   596470.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145582  did not converge
Qu     145582 E=   557868.1866031090 steps= 6973 RMS= 0.43645E-02 Markov E=    -406.4386995     t=   596509.2
Qu     145583 E=     -398.7613911134 steps=  726 RMS= 0.71008E-03 Markov E=    -406.4386995     t=   596512.1
Qu     145584 E=     -402.0364446732 steps=  439 RMS= 0.94104E-03 Markov E=    -406.4386995     t=   596513.5
Qu     145585 E=     -401.4145585129 steps=  375 RMS= 0.95029E-03 Markov E=    -406.4386995     t=   596514.6
Qu     145586 E=     -410.4260980820 steps=  669 RMS= 0.91633E-03 Markov E=    -401.4145585     t=   596517.3
Qu     145587 E=     -398.6830371361 steps=  640 RMS= 0.86386E-03 Markov E=    -410.4260981     t=   596519.7
Qu     145588 E=     -410.4261095117 steps=  383 RMS= 0.86964E-03 Markov E=    -410.4260981     t=   596520.9
Qu     145589 E=     -410.4261228682 steps=  390 RMS= 0.83654E-03 Markov E=    -410.4261095     t=   596522.0
Qu     145590 E=     -400.8560347688 steps=  749 RMS= 0.89491E-03 Markov E=    -410.4261229     t=   596525.0
WARNING - Quench  145591  did not converge
Qu     145591 E=   940243.5609448017 steps=10000 RMS= 0.71979     Markov E=    -410.4261229     t=   596580.3
Qu     145592 E=     -390.9764662444 steps=  660 RMS= 0.72372E-03 Markov E=    -410.4261229     t=   596582.9
Qu     145593 E=     -410.4261280620 steps=  378 RMS= 0.89563E-03 Markov E=    -410.4261229     t=   596584.0
Qu     145594 E=     -406.4387108728 steps=  354 RMS= 0.99250E-03 Markov E=    -410.4261281     t=   596585.0
Qu     145595 E=     -398.7750983978 steps=  686 RMS= 0.95419E-03 Markov E=    -410.4261281     t=   596587.8
Qu     145596 E=     -399.7585248039 steps=  390 RMS= 0.95207E-03 Markov E=    -410.4261281     t=   596588.9
Qu     145597 E=     -405.8551079703 steps=  790 RMS= 0.81641E-03 Markov E=    -410.4261281     t=   596592.1
Qu     145598 E=     -410.4261076356 steps=  347 RMS= 0.77435E-03 Markov E=    -410.4261281     t=   596593.1
Qu     145599 E=     -406.4386469661 steps=  704 RMS= 0.87795E-03 Markov E=    -410.4261076     t=   596595.9
Qu     145600 E=     -410.4260957870 steps=  332 RMS= 0.98921E-03 Markov E=    -410.4261076     t=   596596.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     145601 E=     -388.5280590315 steps=  845 RMS= 0.93195E-03 Markov E=    -410.4260958     t=   596600.5
Qu     145602 E=     -408.8368071857 steps=  355 RMS= 0.98175E-03 Markov E=    -410.4260958     t=   596601.6
Qu     145603 E=     -383.3726449733 steps=  706 RMS= 0.89143E-03 Markov E=    -408.8368072     t=   596604.4
Qu     145604 E=     -400.6828070651 steps=  676 RMS= 0.97355E-03 Markov E=    -408.8368072     t=   596607.1
Qu     145605 E=     -400.7156384523 steps=  522 RMS= 0.98630E-03 Markov E=    -408.8368072     t=   596608.9
Qu     145606 E=     -408.8368264183 steps=  478 RMS= 0.99747E-03 Markov E=    -408.8368072     t=   596610.5
Qu     145607 E=     -400.0201295149 steps=  490 RMS= 0.94231E-03 Markov E=    -408.8368264     t=   596612.2
Qu     145608 E=     -400.7154389564 steps=  465 RMS= 0.68329E-03 Markov E=    -408.8368264     t=   596613.7
Qu     145609 E=     -403.7144310360 steps=  465 RMS= 0.93877E-03 Markov E=    -408.8368264     t=   596615.3
Qu     145610 E=     -404.2605173271 steps=  523 RMS= 0.94316E-03 Markov E=    -408.8368264     t=   596617.1
Qu     145611 E=     -394.7596083395 steps=  523 RMS= 0.95897E-03 Markov E=    -404.2605173     t=   596618.9
Qu     145612 E=     -400.7154161287 steps=  461 RMS= 0.93945E-03 Markov E=    -404.2605173     t=   596620.4
Qu     145613 E=     -408.8368218822 steps=  494 RMS= 0.88497E-03 Markov E=    -404.2605173     t=   596622.1
Qu     145614 E=     -397.7623610827 steps=  599 RMS= 0.90316E-03 Markov E=    -408.8368219     t=   596624.4
Qu     145615 E=     -400.7245829539 steps=  781 RMS= 0.94002E-03 Markov E=    -408.8368219     t=   596627.5
Qu     145616 E=     -395.4109762620 steps=  563 RMS= 0.82406E-03 Markov E=    -408.8368219     t=   596629.6
Qu     145617 E=     -397.0708769650 steps=  700 RMS= 0.84838E-03 Markov E=    -408.8368219     t=   596632.4
Qu     145618 E=     -402.0887807038 steps=  647 RMS= 0.91444E-03 Markov E=    -408.8368219     t=   596635.0
Qu     145619 E=     -408.8368346511 steps=  512 RMS= 0.90653E-03 Markov E=    -408.8368219     t=   596636.8
Qu     145620 E=     -408.8368035219 steps=  330 RMS= 0.91474E-03 Markov E=    -408.8368347     t=   596637.7
Qu     145621 E=     -400.7154399267 steps=  470 RMS= 0.98640E-03 Markov E=    -408.8368035     t=   596639.2
Qu     145622 E=     -400.7153711817 steps=  543 RMS= 0.97023E-03 Markov E=    -408.8368035     t=   596641.2
Qu     145623 E=     2979.3750991950 steps=  738 RMS= 0.71201E-03 Markov E=    -408.8368035     t=   596644.2
Qu     145624 E=     -404.5520817045 steps=  432 RMS= 0.98659E-03 Markov E=    -408.8368035     t=   596645.6
Qu     145625 E=     -382.1332969702 steps=  650 RMS= 0.95790E-03 Markov E=    -408.8368035     t=   596648.1
Qu     145626 E=     -400.7153454545 steps=  625 RMS= 0.97637E-03 Markov E=    -408.8368035     t=   596650.5
Qu     145627 E=     -400.7230510864 steps=  707 RMS= 0.86630E-03 Markov E=    -408.8368035     t=   596653.4
Qu     145628 E=     -400.7231003326 steps=  635 RMS= 0.86708E-03 Markov E=    -408.8368035     t=   596655.8
Qu     145629 E=     -400.7153952867 steps=  515 RMS= 0.86010E-03 Markov E=    -408.8368035     t=   596657.6
Qu     145630 E=     -378.9416286762 steps=  697 RMS= 0.91417E-03 Markov E=    -408.8368035     t=   596660.1
Qu     145631 E=     -404.5520063064 steps=  455 RMS= 0.76748E-03 Markov E=    -408.8368035     t=   596661.6
Qu     145632 E=     -390.3844497573 steps=  882 RMS= 0.71714E-03 Markov E=    -408.8368035     t=   596665.4
WARNING - Quench  145633  did not converge
Qu     145633 E=   971907.6523271119 steps=10000 RMS= 0.38565     Markov E=    -408.8368035     t=   596721.2
Qu     145634 E=     -408.8367922865 steps=  314 RMS= 0.91229E-03 Markov E=    -408.8368035     t=   596722.0
Qu     145635 E=     -404.2605627136 steps= 1138 RMS= 0.97908E-03 Markov E=    -408.8367923     t=   596727.2
Qu     145636 E=     -404.5520687728 steps=  537 RMS= 0.88289E-03 Markov E=    -408.8367923     t=   596729.1
Qu     145637 E=     -408.8368055658 steps=  362 RMS= 0.95829E-03 Markov E=    -408.8367923     t=   596730.2
Qu     145638 E=     -400.7154434519 steps=  590 RMS= 0.79741E-03 Markov E=    -408.8368056     t=   596732.4
Qu     145639 E=     -393.8808419525 steps=  506 RMS= 0.95704E-03 Markov E=    -408.8368056     t=   596734.2
Qu     145640 E=     -386.6771451824 steps=  656 RMS= 0.82849E-03 Markov E=    -408.8368056     t=   596736.8
Qu     145641 E=     -404.5520765926 steps=  451 RMS= 0.83422E-03 Markov E=    -408.8368056     t=   596738.3
Qu     145642 E=     -408.8367734725 steps=  282 RMS= 0.95141E-03 Markov E=    -408.8368056     t=   596739.1
Qu     145643 E=     -408.8368216119 steps=  449 RMS= 0.93546E-03 Markov E=    -408.8367735     t=   596740.6
Qu     145644 E=     -403.7144468394 steps=  391 RMS= 0.88203E-03 Markov E=    -408.8368216     t=   596741.8
Qu     145645 E=     -400.0201415695 steps=  456 RMS= 0.87119E-03 Markov E=    -408.8368216     t=   596743.3
Qu     145646 E=     -408.8368138553 steps=  363 RMS= 0.93903E-03 Markov E=    -408.8368216     t=   596744.4
Qu     145647 E=     -410.6810618791 steps=  421 RMS= 0.85369E-03 Markov E=    -408.8368139     t=   596745.7
Qu     145648 E=     -400.0513330980 steps=  444 RMS= 0.94502E-03 Markov E=    -410.6810619     t=   596747.2
Qu     145649 E=     -406.1004182880 steps=  638 RMS= 0.99779E-03 Markov E=    -410.6810619     t=   596749.7
Qu     145650 E=     -392.9590900496 steps=  592 RMS= 0.99126E-03 Markov E=    -410.6810619     t=   596752.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     145651 E=     -391.3628876619 steps=  668 RMS= 0.99644E-03 Markov E=    -410.6810619     t=   596754.8
Qu     145652 E=     -396.0529847319 steps=  509 RMS= 0.98212E-03 Markov E=    -410.6810619     t=   596756.6
Qu     145653 E=     -405.4952123167 steps=  649 RMS= 0.98486E-03 Markov E=    -410.6810619     t=   596759.1
Qu     145654 E=     -391.3559905564 steps=  778 RMS= 0.77154E-03 Markov E=    -410.6810619     t=   596762.5
Qu     145655 E=     -405.8320033939 steps=  541 RMS= 0.92682E-03 Markov E=    -410.6810619     t=   596764.5
Qu     145656 E=     -410.6810945130 steps=  727 RMS= 0.96828E-03 Markov E=    -410.6810619     t=   596767.5
Qu     145657 E=     -400.5423010239 steps=  343 RMS= 0.90131E-03 Markov E=    -410.6810945     t=   596768.5
Qu     145658 E=     -410.6810560811 steps=  319 RMS= 0.69981E-03 Markov E=    -410.6810945     t=   596769.4
Qu     145659 E=     -405.8412838203 steps=  715 RMS= 0.77703E-03 Markov E=    -410.6810561     t=   596772.4
Qu     145660 E=     -406.0993966786 steps=  453 RMS= 0.90341E-03 Markov E=    -410.6810561     t=   596774.0
Qu     145661 E=     -410.6810425115 steps=  333 RMS= 0.94054E-03 Markov E=    -410.6810561     t=   596774.9
Qu     145662 E=     -403.2737156152 steps=  461 RMS= 0.99614E-03 Markov E=    -410.6810425     t=   596776.4
Qu     145663 E=     -401.3909774591 steps=  801 RMS= 0.66040E-03 Markov E=    -410.6810425     t=   596779.9
Qu     145664 E=     -405.8484361686 steps=  524 RMS= 0.72128E-03 Markov E=    -410.6810425     t=   596781.8
Qu     145665 E=     -410.6810636153 steps=  418 RMS= 0.73600E-03 Markov E=    -410.6810425     t=   596783.1
Qu     145666 E=     -392.1551436150 steps=  805 RMS= 0.90416E-03 Markov E=    -410.6810636     t=   596786.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145667  did not converge
Qu     145667 E=   563061.0244510798 steps= 6166 RMS= 0.97482E-02 Markov E=    -410.6810636     t=   596821.6
Qu     145668 E=     -391.5961566757 steps=  649 RMS= 0.72915E-03 Markov E=    -410.6810636     t=   596824.3
Qu     145669 E=     -410.6810521787 steps=  372 RMS= 0.88693E-03 Markov E=    -410.6810636     t=   596825.4
Qu     145670 E=     -406.0993841199 steps=  595 RMS= 0.94619E-03 Markov E=    -410.6810522     t=   596827.7
Qu     145671 E=     -410.7039931145 steps=  627 RMS= 0.94389E-03 Markov E=    -410.6810522     t=   596830.1
Qu     145672 E=     -410.6810639023 steps=  564 RMS= 0.92807E-03 Markov E=    -410.7039931     t=   596832.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145673  did not converge
Qu     145673 E=   407355.4655402210 steps= 7692 RMS= 0.32184E-02 Markov E=    -410.6810639     t=   596876.5
Qu     145674 E=     -405.8467553032 steps=  449 RMS= 0.95190E-03 Markov E=    -410.6810639     t=   596878.0
Qu     145675 E=     -398.7142593562 steps=  405 RMS= 0.99482E-03 Markov E=    -410.6810639     t=   596879.2
Qu     145676 E=     -390.5735332026 steps=  941 RMS= 0.74475E-03 Markov E=    -410.6810639     t=   596883.5
Qu     145677 E=     -410.6810464220 steps=  308 RMS= 0.96037E-03 Markov E=    -410.6810639     t=   596884.3
Qu     145678 E=     -405.8412659413 steps=  472 RMS= 0.95609E-03 Markov E=    -410.6810464     t=   596885.9
Qu     145679 E=     -405.8412373465 steps=  487 RMS= 0.80376E-03 Markov E=    -410.6810464     t=   596887.5
Qu     145680 E=     -405.8412657195 steps=  429 RMS= 0.89474E-03 Markov E=    -410.6810464     t=   596888.9
Qu     145681 E=     -411.0272287215 steps=  674 RMS= 0.76112E-03 Markov E=    -410.6810464     t=   596891.6
Qu     145682 E=     -411.0444702376 steps=  841 RMS= 0.89126E-03 Markov E=    -411.0272287     t=   596895.3
Qu     145683 E=     -384.6155667827 steps=  644 RMS= 0.93160E-03 Markov E=    -411.0444702     t=   596897.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145684  did not converge
Qu     145684 E=   407360.2266150514 steps= 3829 RMS= 0.21851E-02 Markov E=    -411.0444702     t=   596919.0
Qu     145685 E=     -406.0993978708 steps=  436 RMS= 0.94334E-03 Markov E=    -411.0444702     t=   596920.5
Qu     145686 E=     -406.1003738628 steps=  518 RMS= 0.90721E-03 Markov E=    -411.0444702     t=   596922.3
Qu     145687 E=     -411.0271845070 steps=  298 RMS= 0.96498E-03 Markov E=    -411.0444702     t=   596923.1
Qu     145688 E=     -404.5755353978 steps=  392 RMS= 0.87853E-03 Markov E=    -411.0271845     t=   596924.3
Qu     145689 E=     -395.5340786658 steps=  564 RMS= 0.96696E-03 Markov E=    -411.0271845     t=   596926.4
Qu     145690 E=     -406.0993466969 steps=  485 RMS= 0.88770E-03 Markov E=    -411.0271845     t=   596928.1
Qu     145691 E=     -411.0271980118 steps=  345 RMS= 0.78052E-03 Markov E=    -411.0271845     t=   596929.1
Qu     145692 E=     -411.0271776778 steps=  413 RMS= 0.85902E-03 Markov E=    -411.0271980     t=   596930.4
Qu     145693 E=     -411.0272117354 steps=  459 RMS= 0.79861E-03 Markov E=    -411.0271777     t=   596932.0
Qu     145694 E=     -406.0993912723 steps=  461 RMS= 0.94279E-03 Markov E=    -411.0272117     t=   596933.5
Qu     145695 E=     -377.1862637203 steps=  622 RMS= 0.71390E-03 Markov E=    -411.0272117     t=   596936.0
Qu     145696 E=     -406.0993940258 steps=  392 RMS= 0.85998E-03 Markov E=    -411.0272117     t=   596937.2
Qu     145697 E=     -396.7602235909 steps=  391 RMS= 0.94239E-03 Markov E=    -411.0272117     t=   596938.4
Qu     145698 E=     -406.0993879955 steps=  411 RMS= 0.93733E-03 Markov E=    -411.0272117     t=   596939.8
Qu     145699 E=     -406.0405899994 steps=  709 RMS= 0.96465E-03 Markov E=    -411.0272117     t=   596942.7
Qu     145700 E=     -411.0271880259 steps=  324 RMS= 0.91986E-03 Markov E=    -411.0272117     t=   596943.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     145701 E=     -402.9025459754 steps=  483 RMS= 0.88099E-03 Markov E=    -411.0271880     t=   596945.3
Qu     145702 E=     -411.0271893490 steps=  462 RMS= 0.87342E-03 Markov E=    -411.0271880     t=   596946.9
Qu     145703 E=     -411.0271712061 steps=  316 RMS= 0.98967E-03 Markov E=    -411.0271893     t=   596947.8
Qu     145704 E=     -411.0272082175 steps=  395 RMS= 0.66110E-03 Markov E=    -411.0271712     t=   596949.0
Qu     145705 E=     -400.0513681294 steps=  492 RMS= 0.87135E-03 Markov E=    -411.0272082     t=   596950.7
Qu     145706 E=     -395.3240880538 steps=  592 RMS= 0.75489E-03 Markov E=    -411.0272082     t=   596953.0
Qu     145707 E=     -387.7358434553 steps=  759 RMS= 0.94146E-03 Markov E=    -411.0272082     t=   596956.3
Qu     145708 E=     -411.0271790860 steps=  325 RMS= 0.99164E-03 Markov E=    -411.0272082     t=   596957.2
Qu     145709 E=     -411.0271894387 steps=  344 RMS= 0.96484E-03 Markov E=    -411.0271791     t=   596958.2
Qu     145710 E=     -411.0526353156 steps=  715 RMS= 0.86822E-03 Markov E=    -411.0271894     t=   596961.1
Qu     145711 E=     -411.0271980958 steps=  407 RMS= 0.93101E-03 Markov E=    -411.0526353     t=   596962.3
Qu     145712 E=     -411.0271895971 steps=  361 RMS= 0.97796E-03 Markov E=    -411.0271981     t=   596963.4
Qu     145713 E=     -411.0271906723 steps=  324 RMS= 0.89187E-03 Markov E=    -411.0271896     t=   596964.3
Qu     145714 E=     -406.0994005237 steps=  494 RMS= 0.98149E-03 Markov E=    -411.0271907     t=   596966.0
Qu     145715 E=     -397.4678467893 steps=  377 RMS= 0.73314E-03 Markov E=    -411.0271907     t=   596967.1
Qu     145716 E=     -411.0272024698 steps=  375 RMS= 0.99670E-03 Markov E=    -411.0271907     t=   596968.3
Qu     145717 E=     -407.2295169851 steps=  418 RMS= 0.94958E-03 Markov E=    -411.0272025     t=   596969.6
Qu     145718 E=     -406.0993961086 steps=  413 RMS= 0.95338E-03 Markov E=    -411.0272025     t=   596970.9
Qu     145719 E=     -411.0272035649 steps=  354 RMS= 0.93791E-03 Markov E=    -411.0272025     t=   596972.0
Qu     145720 E=     -406.0994021987 steps=  467 RMS= 0.74674E-03 Markov E=    -411.0272036     t=   596973.6
Qu     145721 E=     -406.0993203211 steps=  365 RMS= 0.95983E-03 Markov E=    -411.0272036     t=   596974.6
Qu     145722 E=     -411.0271987050 steps=  420 RMS= 0.85967E-03 Markov E=    -411.0272036     t=   596976.0
Qu     145723 E=     3267.2267139694 steps=  756 RMS= 0.59369E-03 Markov E=    -411.0271987     t=   596979.2
Qu     145724 E=     -411.0271678660 steps=  321 RMS= 0.94739E-03 Markov E=    -411.0271987     t=   596980.1
Qu     145725 E=     -406.0993867530 steps=  431 RMS= 0.87562E-03 Markov E=    -411.0271679     t=   596981.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145726  did not converge
Qu     145726 E=   417952.9013960799 steps= 6606 RMS= 0.65493E-02 Markov E=    -411.0271679     t=   597019.1
Qu     145727 E=     -406.0993819623 steps=  359 RMS= 0.96208E-03 Markov E=    -411.0271679     t=   597020.1
Qu     145728 E=     -411.0271999370 steps=  351 RMS= 0.88125E-03 Markov E=    -411.0271679     t=   597021.1
Qu     145729 E=     -406.0993392606 steps=  440 RMS= 0.99593E-03 Markov E=    -411.0271999     t=   597022.6
Qu     145730 E=     -411.0271619600 steps=  297 RMS= 0.97151E-03 Markov E=    -411.0271999     t=   597023.4
Qu     145731 E=     -411.0272024704 steps=  350 RMS= 0.80016E-03 Markov E=    -411.0271620     t=   597024.4
Qu     145732 E=     -388.4116184595 steps=  723 RMS= 0.91604E-03 Markov E=    -411.0272025     t=   597027.3
Qu     145733 E=     -411.0271965315 steps=  338 RMS= 0.96700E-03 Markov E=    -411.0272025     t=   597028.3
Qu     145734 E=     -400.3287663977 steps=  696 RMS= 0.64823E-03 Markov E=    -411.0271965     t=   597031.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     145735 E=   147604.8615743532 steps= 4984 RMS= 0.92386E-03 Markov E=    -411.0271965     t=   597058.9
Qu     145736 E=     -411.0271866423 steps=  340 RMS= 0.93018E-03 Markov E=    -411.0271965     t=   597059.8
Qu     145737 E=     -406.0993897084 steps=  420 RMS= 0.97511E-03 Markov E=    -411.0271866     t=   597061.2
Qu     145738 E=     -411.0670193946 steps=  704 RMS= 0.75491E-03 Markov E=    -411.0271866     t=   597064.0
Qu     145739 E=     -411.0271923447 steps=  425 RMS= 0.99600E-03 Markov E=    -411.0670194     t=   597065.3
Qu     145740 E=     -406.0993946142 steps=  433 RMS= 0.99877E-03 Markov E=    -411.0271923     t=   597066.7
Qu     145741 E=     -398.6512657188 steps=  400 RMS= 0.98313E-03 Markov E=    -411.0271923     t=   597068.0
Qu     145742 E=     -406.0993872601 steps=  390 RMS= 0.93682E-03 Markov E=    -411.0271923     t=   597069.2
Qu     145743 E=     -406.0994044764 steps=  458 RMS= 0.97880E-03 Markov E=    -411.0271923     t=   597070.7
Qu     145744 E=     -406.0994124379 steps=  450 RMS= 0.97537E-03 Markov E=    -411.0271923     t=   597072.1
Qu     145745 E=     -398.4650674673 steps=  571 RMS= 0.93762E-03 Markov E=    -411.0271923     t=   597074.3
Qu     145746 E=     -406.0993470076 steps=  478 RMS= 0.96798E-03 Markov E=    -411.0271923     t=   597075.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145747  did not converge
Qu     145747 E=  1644851.2751043380 steps= 6262 RMS= 0.19569E-01 Markov E=    -411.0271923     t=   597111.2
Qu     145748 E=     -406.0994132052 steps=  442 RMS= 0.99999E-03 Markov E=    -411.0271923     t=   597112.7
Qu     145749 E=     2976.8634841974 steps= 1125 RMS= 0.43461E-03 Markov E=    -411.0271923     t=   597117.9
Qu     145750 E=     -406.0993344199 steps=  503 RMS= 0.98890E-03 Markov E=    -411.0271923     t=   597119.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     145751 E=     -406.0993840332 steps=  471 RMS= 0.92943E-03 Markov E=    -411.0271923     t=   597121.2
Qu     145752 E=     -398.7283999094 steps=  338 RMS= 0.86791E-03 Markov E=    -411.0271923     t=   597122.2
Qu     145753 E=     2109.2147829768 steps=  521 RMS= 0.96336E-03 Markov E=    -411.0271923     t=   597124.0
Qu     145754 E=     -405.6797143933 steps=  504 RMS= 0.98897E-03 Markov E=    -411.0271923     t=   597125.8
Qu     145755 E=     -411.0272085754 steps=  336 RMS= 0.68146E-03 Markov E=    -411.0271923     t=   597126.8
Qu     145756 E=     -411.0271717065 steps=  347 RMS= 0.96239E-03 Markov E=    -411.0272086     t=   597127.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145757  did not converge
Qu     145757 E=   612789.0935068919 steps= 9671 RMS= 0.14190E-01 Markov E=    -411.0271717     t=   597183.7
Qu     145758 E=     -406.0993577203 steps=  389 RMS= 0.90028E-03 Markov E=    -411.0271717     t=   597184.8
Qu     145759 E=     -411.0271912156 steps=  339 RMS= 0.94154E-03 Markov E=    -411.0271717     t=   597185.8
Qu     145760 E=     -403.7144365958 steps=  349 RMS= 0.96453E-03 Markov E=    -411.0271912     t=   597186.8
Qu     145761 E=     -411.0271928471 steps=  358 RMS= 0.92573E-03 Markov E=    -411.0271912     t=   597187.8
Qu     145762 E=     -398.7284261982 steps=  360 RMS= 0.96525E-03 Markov E=    -411.0271928     t=   597188.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145763  did not converge
Qu     145763 E=   557866.0710573274 steps= 4599 RMS= 0.80590E-02 Markov E=    -411.0271928     t=   597214.7
Qu     145764 E=     -406.0993957908 steps=  410 RMS= 0.94839E-03 Markov E=    -411.0271928     t=   597216.0
Qu     145765 E=     -407.9359445319 steps=  450 RMS= 0.80906E-03 Markov E=    -411.0271928     t=   597217.5
Qu     145766 E=     -407.9359541754 steps=  363 RMS= 0.92918E-03 Markov E=    -407.9359445     t=   597218.6
Qu     145767 E=     -399.9269233517 steps=  600 RMS= 0.96512E-03 Markov E=    -407.9359542     t=   597220.9
Qu     145768 E=     -402.1366781853 steps=  427 RMS= 0.96351E-03 Markov E=    -407.9359542     t=   597222.2
Qu     145769 E=     -407.9359177088 steps=  371 RMS= 0.75608E-03 Markov E=    -407.9359542     t=   597223.3
Qu     145770 E=     -399.9269555268 steps=  670 RMS= 0.64673E-03 Markov E=    -407.9359177     t=   597226.0
Qu     145771 E=     -393.9498790195 steps=  510 RMS= 0.67206E-03 Markov E=    -407.9359177     t=   597227.7
Qu     145772 E=     -399.6299695196 steps=  509 RMS= 0.91450E-03 Markov E=    -407.9359177     t=   597229.5
Qu     145773 E=     2968.9588481675 steps=  789 RMS= 0.88287E-03 Markov E=    -407.9359177     t=   597232.9
Qu     145774 E=     -399.9269269523 steps=  528 RMS= 0.95286E-03 Markov E=    -407.9359177     t=   597234.8
Qu     145775 E=     2965.8167026727 steps=  520 RMS= 0.89878E-03 Markov E=    -407.9359177     t=   597236.7
Qu     145776 E=     -398.6025548505 steps=  603 RMS= 0.84114E-03 Markov E=    -407.9359177     t=   597239.0
Qu     145777 E=     -380.4763814261 steps=  528 RMS= 0.95554E-03 Markov E=    -407.9359177     t=   597240.9
Qu     145778 E=     -407.9359479696 steps=  411 RMS= 0.97829E-03 Markov E=    -407.9359177     t=   597242.2
Qu     145779 E=     -399.9269460472 steps=  523 RMS= 0.76397E-03 Markov E=    -407.9359480     t=   597244.1
Qu     145780 E=     -402.1367082101 steps=  762 RMS= 0.87203E-03 Markov E=    -407.9359480     t=   597247.4
Qu     145781 E=     -407.9359365894 steps=  351 RMS= 0.88441E-03 Markov E=    -407.9359480     t=   597248.4
Qu     145782 E=     -394.5509131903 steps=  778 RMS= 0.97663E-03 Markov E=    -407.9359366     t=   597251.7
Qu     145783 E=     -407.9358951981 steps=  301 RMS= 0.92596E-03 Markov E=    -407.9359366     t=   597252.6
Qu     145784 E=     -407.9359161010 steps=  461 RMS= 0.95887E-03 Markov E=    -407.9358952     t=   597254.1
Qu     145785 E=     -407.9359568656 steps=  552 RMS= 0.99782E-03 Markov E=    -407.9359161     t=   597256.2
Qu     145786 E=     -407.9359526460 steps=  328 RMS= 0.90722E-03 Markov E=    -407.9359569     t=   597257.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145787  did not converge
Qu     145787 E=   555755.4699343122 steps=  219 RMS=  14961.     Markov E=    -407.9359526     t=   597258.3
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     145788 E=     -407.9358928417 steps=  351 RMS= 0.98006E-03 Markov E=    -407.9359526     t=   597259.3
Qu     145789 E=     -380.2079829356 steps=  836 RMS= 0.59009E-03 Markov E=    -407.9358928     t=   597262.9
Qu     145790 E=     -407.9359210083 steps=  378 RMS= 0.95102E-03 Markov E=    -407.9358928     t=   597264.1
Qu     145791 E=     -408.1158293526 steps=  665 RMS= 0.77262E-03 Markov E=    -407.9359210     t=   597266.8
Qu     145792 E=     -407.9433573231 steps=  603 RMS= 0.95315E-03 Markov E=    -408.1158294     t=   597269.1
Qu     145793 E=     -407.9359647148 steps=  439 RMS= 0.96273E-03 Markov E=    -407.9433573     t=   597270.5
Qu     145794 E=     -398.6025399260 steps=  751 RMS= 0.82662E-03 Markov E=    -407.9359647     t=   597273.7
Qu     145795 E=     -407.9359583543 steps=  404 RMS= 0.85069E-03 Markov E=    -407.9359647     t=   597275.0
Qu     145796 E=     -398.6025396898 steps=  459 RMS= 0.96259E-03 Markov E=    -407.9359584     t=   597276.5
Qu     145797 E=     -407.9359233594 steps=  379 RMS= 0.80676E-03 Markov E=    -407.9359584     t=   597277.7
Qu     145798 E=     -405.9270168632 steps=  711 RMS= 0.93881E-03 Markov E=    -407.9359234     t=   597280.7
Qu     145799 E=     -399.9269213685 steps=  427 RMS= 0.97883E-03 Markov E=    -407.9359234     t=   597282.1
Qu     145800 E=     -401.2485349255 steps=  361 RMS= 0.86734E-03 Markov E=    -407.9359234     t=   597283.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     145801 E=     -398.6025455063 steps=  784 RMS= 0.92827E-03 Markov E=    -407.9359234     t=   597286.6
Qu     145802 E=     -407.9359353095 steps=  349 RMS= 0.74447E-03 Markov E=    -407.9359234     t=   597287.6
Qu     145803 E=     -407.9359519296 steps=  477 RMS= 0.97894E-03 Markov E=    -407.9359353     t=   597289.2
Qu     145804 E=     -398.6025435862 steps=  504 RMS= 0.83425E-03 Markov E=    -407.9359519     t=   597291.0
Qu     145805 E=     -406.5739505516 steps=  387 RMS= 0.92309E-03 Markov E=    -407.9359519     t=   597292.2
Qu     145806 E=     -399.5874568979 steps=  356 RMS= 0.98411E-03 Markov E=    -407.9359519     t=   597293.2
Qu     145807 E=     -407.9359445600 steps=  341 RMS= 0.96516E-03 Markov E=    -407.9359519     t=   597294.2
Qu     145808 E=     -393.9498719727 steps=  605 RMS= 0.88883E-03 Markov E=    -407.9359446     t=   597296.5
Qu     145809 E=     -387.4795599076 steps=  630 RMS= 0.84781E-03 Markov E=    -407.9359446     t=   597298.9
Qu     145810 E=     -399.9269245956 steps=  441 RMS= 0.95954E-03 Markov E=    -407.9359446     t=   597300.3
Qu     145811 E=     -407.9359451266 steps=  385 RMS= 0.97955E-03 Markov E=    -407.9359446     t=   597301.5
Qu     145812 E=     -407.9359459701 steps=  500 RMS= 0.97327E-03 Markov E=    -407.9359451     t=   597303.3
Qu     145813 E=     -400.4148916005 steps=  414 RMS= 0.82916E-03 Markov E=    -407.9359460     t=   597304.6
Qu     145814 E=     -396.3452023125 steps=  528 RMS= 0.89997E-03 Markov E=    -407.9359460     t=   597306.4
Qu     145815 E=     -393.6448391868 steps=  748 RMS= 0.85675E-03 Markov E=    -407.9359460     t=   597309.6
Qu     145816 E=     -400.3287360580 steps=  813 RMS= 0.82693E-03 Markov E=    -407.9359460     t=   597313.1
Qu     145817 E=     -407.9359666369 steps=  726 RMS= 0.86157E-03 Markov E=    -407.9359460     t=   597316.1
Qu     145818 E=     -407.9359686643 steps=  441 RMS= 0.97168E-03 Markov E=    -407.9359666     t=   597317.6
Qu     145819 E=     -399.9268743240 steps=  368 RMS= 0.89858E-03 Markov E=    -407.9359687     t=   597318.6
Qu     145820 E=     -407.9359156721 steps=  370 RMS= 0.84021E-03 Markov E=    -407.9359687     t=   597319.7
Qu     145821 E=     -407.9358908452 steps=  383 RMS= 0.91208E-03 Markov E=    -407.9359157     t=   597320.9
Qu     145822 E=     -396.5768527270 steps= 1047 RMS= 0.98445E-03 Markov E=    -407.9358908     t=   597325.8
Qu     145823 E=     -407.9359526443 steps=  320 RMS= 0.69688E-03 Markov E=    -407.9358908     t=   597326.7
Qu     145824 E=     -407.9359624919 steps=  518 RMS= 0.92072E-03 Markov E=    -407.9359526     t=   597328.6
Qu     145825 E=     -396.0260334185 steps=  359 RMS= 0.76706E-03 Markov E=    -407.9359625     t=   597329.7
Qu     145826 E=     -398.6025359492 steps=  461 RMS= 0.90452E-03 Markov E=    -407.9359625     t=   597331.2
Qu     145827 E=     -402.1055975427 steps=  401 RMS= 0.89109E-03 Markov E=    -407.9359625     t=   597332.5
Qu     145828 E=     -407.9359678426 steps=  394 RMS= 0.85927E-03 Markov E=    -407.9359625     t=   597333.8
Qu     145829 E=     -407.9359579853 steps=  333 RMS= 0.80402E-03 Markov E=    -407.9359678     t=   597334.7
Qu     145830 E=     -399.8664816518 steps=  811 RMS= 0.73364E-03 Markov E=    -407.9359580     t=   597338.2
Qu     145831 E=     -390.9525203877 steps=  922 RMS= 0.95179E-03 Markov E=    -407.9359580     t=   597342.4
Qu     145832 E=     -399.6299649721 steps=  424 RMS= 0.98514E-03 Markov E=    -407.9359580     t=   597343.8
Qu     145833 E=     -399.9269547224 steps=  618 RMS= 0.96466E-03 Markov E=    -407.9359580     t=   597346.2
Qu     145834 E=     -407.9359233583 steps=  326 RMS= 0.80415E-03 Markov E=    -407.9359580     t=   597347.1
Qu     145835 E=     -393.9499713027 steps=  643 RMS= 0.69237E-03 Markov E=    -407.9359234     t=   597349.7
Qu     145836 E=     -399.9269138673 steps=  626 RMS= 0.71665E-03 Markov E=    -407.9359234     t=   597352.2
Qu     145837 E=     -407.9359424431 steps=  457 RMS= 0.95346E-03 Markov E=    -407.9359234     t=   597353.7
Qu     145838 E=     -399.7584421347 steps=  400 RMS= 0.97907E-03 Markov E=    -407.9359424     t=   597354.9
Qu     145839 E=     -393.9499927864 steps=  556 RMS= 0.86585E-03 Markov E=    -407.9359424     t=   597357.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145840  did not converge
Qu     145840 E=   564364.2321607071 steps= 5672 RMS= 0.57247E-02 Markov E=    -407.9359424     t=   597389.6
Qu     145841 E=     -407.9359329386 steps=  332 RMS= 0.98307E-03 Markov E=    -407.9359424     t=   597390.6
Qu     145842 E=     -407.9359263017 steps=  345 RMS= 0.96387E-03 Markov E=    -407.9359329     t=   597391.6
Qu     145843 E=     -399.9269251153 steps=  421 RMS= 0.85288E-03 Markov E=    -407.9359263     t=   597392.9
Qu     145844 E=     -394.8009170073 steps=  619 RMS= 0.99046E-03 Markov E=    -407.9359263     t=   597395.4
Qu     145845 E=     -386.8277849026 steps=  719 RMS= 0.81048E-03 Markov E=    -407.9359263     t=   597398.4
Qu     145846 E=     -394.5494453138 steps=  599 RMS= 0.84904E-03 Markov E=    -407.9359263     t=   597400.7
Qu     145847 E=     -397.6953594774 steps=  680 RMS= 0.93738E-03 Markov E=    -407.9359263     t=   597403.5
Qu     145848 E=     -407.9359451860 steps=  307 RMS= 0.73822E-03 Markov E=    -407.9359263     t=   597404.3
Qu     145849 E=     -407.9359190173 steps=  386 RMS= 0.94086E-03 Markov E=    -407.9359452     t=   597405.5
Qu     145850 E=     -407.9358881872 steps=  330 RMS= 0.90624E-03 Markov E=    -407.9359190     t=   597406.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     145851 E=     -388.4647488935 steps=  723 RMS= 0.91700E-03 Markov E=    -407.9358882     t=   597409.5
Qu     145852 E=     1188.6724347896 steps=  897 RMS= 0.65054E-03 Markov E=    -407.9358882     t=   597413.5
Qu     145853 E=     -407.9359407390 steps=  404 RMS= 0.89220E-03 Markov E=    -407.9358882     t=   597414.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145854  did not converge
Qu     145854 E=   407361.4903563879 steps= 6329 RMS= 0.10094E-01 Markov E=    -407.9359407     t=   597451.2
Qu     145855 E=     -389.7168607390 steps=  827 RMS= 0.63076E-03 Markov E=    -407.9359407     t=   597454.7
Qu     145856 E=     -397.6708735992 steps=  501 RMS= 0.93887E-03 Markov E=    -407.9359407     t=   597456.4
Qu     145857 E=     -407.9359553657 steps=  407 RMS= 0.83896E-03 Markov E=    -407.9359407     t=   597457.7
Qu     145858 E=     -393.4908532802 steps=  406 RMS= 0.89716E-03 Markov E=    -407.9359554     t=   597458.9
Qu     145859 E=     -394.5487269784 steps=  740 RMS= 0.76671E-03 Markov E=    -407.9359554     t=   597462.0
Qu     145860 E=     -387.5056708783 steps=  620 RMS= 0.94936E-03 Markov E=    -407.9359554     t=   597464.5
Qu     145861 E=     -407.9359265070 steps=  324 RMS= 0.77703E-03 Markov E=    -407.9359554     t=   597465.4
Qu     145862 E=     -407.9359398498 steps=  395 RMS= 0.92241E-03 Markov E=    -407.9359265     t=   597466.6
Qu     145863 E=     -407.9359311769 steps=  404 RMS= 0.90376E-03 Markov E=    -407.9359398     t=   597467.9
Qu     145864 E=     -407.9359401101 steps=  358 RMS= 0.73249E-03 Markov E=    -407.9359312     t=   597468.9
Qu     145865 E=     -399.6299151650 steps=  387 RMS= 0.92037E-03 Markov E=    -407.9359401     t=   597470.1
Qu     145866 E=     -400.9516982631 steps=  484 RMS= 0.74441E-03 Markov E=    -407.9359401     t=   597472.0
Qu     145867 E=     -394.8009088152 steps=  661 RMS= 0.90162E-03 Markov E=    -407.9359401     t=   597474.7
Qu     145868 E=     -397.6953775991 steps=  443 RMS= 0.78422E-03 Markov E=    -407.9359401     t=   597476.2
Qu     145869 E=     -407.9359390073 steps=  364 RMS= 0.94030E-03 Markov E=    -407.9359401     t=   597477.2
Qu     145870 E=     -397.5960669955 steps=  470 RMS= 0.92353E-03 Markov E=    -407.9359390     t=   597478.8
Qu     145871 E=     -392.9400582274 steps=  704 RMS= 0.92138E-03 Markov E=    -407.9359390     t=   597481.8
Qu     145872 E=     -407.9359211280 steps=  382 RMS= 0.92446E-03 Markov E=    -407.9359390     t=   597483.0
Qu     145873 E=     -394.5388145525 steps=  552 RMS= 0.65135E-03 Markov E=    -407.9359211     t=   597485.0
Qu     145874 E=     -400.3994051600 steps=  427 RMS= 0.96045E-03 Markov E=    -407.9359211     t=   597486.4
Qu     145875 E=     -407.9359374961 steps=  414 RMS= 0.98151E-03 Markov E=    -407.9359211     t=   597487.8
Qu     145876 E=     -397.2702118055 steps=  601 RMS= 0.99456E-03 Markov E=    -407.9359375     t=   597490.1
Qu     145877 E=     -407.9359313574 steps=  358 RMS= 0.97210E-03 Markov E=    -407.9359375     t=   597491.2
Qu     145878 E=     -407.9359447772 steps=  397 RMS= 0.76110E-03 Markov E=    -407.9359314     t=   597492.4
Qu     145879 E=     -390.7730866399 steps=  585 RMS= 0.86452E-03 Markov E=    -407.9359448     t=   597494.6
Qu     145880 E=     -400.1118978134 steps=  420 RMS= 0.88376E-03 Markov E=    -407.9359448     t=   597496.0
Qu     145881 E=     -399.9269389418 steps=  449 RMS= 0.95305E-03 Markov E=    -407.9359448     t=   597497.5
Qu     145882 E=     -407.9359177885 steps=  371 RMS= 0.88591E-03 Markov E=    -407.9359448     t=   597498.6
Qu     145883 E=     -399.9398503749 steps=  665 RMS= 0.89560E-03 Markov E=    -407.9359178     t=   597501.3
Qu     145884 E=     -395.6573770954 steps=  370 RMS= 0.94508E-03 Markov E=    -407.9359178     t=   597502.4
Qu     145885 E=     -374.3367408322 steps=  811 RMS= 0.68971E-03 Markov E=    -407.9359178     t=   597505.8
Qu     145886 E=     3277.6540119363 steps=  899 RMS= 0.80695E-03 Markov E=    -407.9359178     t=   597509.8
Qu     145887 E=     -407.9359518255 steps=  318 RMS= 0.95027E-03 Markov E=    -407.9359178     t=   597510.6
Qu     145888 E=     -407.9359623811 steps=  396 RMS= 0.79294E-03 Markov E=    -407.9359518     t=   597511.9
Qu     145889 E=     -391.0809016734 steps=  644 RMS= 0.94154E-03 Markov E=    -407.9359624     t=   597514.5
Qu     145890 E=     -407.9359474644 steps=  468 RMS= 0.93968E-03 Markov E=    -407.9359624     t=   597516.1
Qu     145891 E=     -407.9359500174 steps=  379 RMS= 0.92905E-03 Markov E=    -407.9359475     t=   597517.2
WARNING - Quench  145892  did not converge
Qu     145892 E=   940257.8878593179 steps=10000 RMS= 0.75950     Markov E=    -407.9359500     t=   597574.0
Qu     145893 E=     -400.0069722773 steps=  733 RMS= 0.97674E-03 Markov E=    -407.9359500     t=   597577.0
Qu     145894 E=     -407.9359299930 steps=  373 RMS= 0.96677E-03 Markov E=    -407.9359500     t=   597578.1
Qu     145895 E=     -398.6025256938 steps=  478 RMS= 0.99443E-03 Markov E=    -407.9359300     t=   597579.8
Qu     145896 E=     -390.0995050580 steps=  750 RMS= 0.99855E-03 Markov E=    -407.9359300     t=   597583.0
Qu     145897 E=     -397.5960632925 steps=  522 RMS= 0.81818E-03 Markov E=    -407.9359300     t=   597585.0
Qu     145898 E=     -406.0993959736 steps=  494 RMS= 0.90459E-03 Markov E=    -407.9359300     t=   597586.7
Qu     145899 E=     -398.6025344268 steps=  415 RMS= 0.96027E-03 Markov E=    -407.9359300     t=   597588.0
Qu     145900 E=     -399.9268749640 steps=  449 RMS= 0.81336E-03 Markov E=    -407.9359300     t=   597589.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     145901 E=     -407.9359568310 steps=  468 RMS= 0.92016E-03 Markov E=    -407.9359300     t=   597591.2
Qu     145902 E=     -394.5487414147 steps=  692 RMS= 0.50754E-03 Markov E=    -407.9359568     t=   597594.0
Qu     145903 E=     -407.9359482923 steps=  356 RMS= 0.98678E-03 Markov E=    -407.9359568     t=   597595.1
Qu     145904 E=     -392.3224344498 steps=  472 RMS= 0.82698E-03 Markov E=    -407.9359483     t=   597596.7
Qu     145905 E=     -398.6025299990 steps=  434 RMS= 0.91831E-03 Markov E=    -407.9359483     t=   597598.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145906  did not converge
Qu     145906 E=   407365.2731006282 steps= 5600 RMS= 0.37729E-02 Markov E=    -407.9359483     t=   597630.1
Qu     145907 E=     2921.5592327766 steps=  833 RMS= 0.93039E-03 Markov E=    -407.9359483     t=   597633.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145908  did not converge
Qu     145908 E=   558250.3295154466 steps= 5724 RMS= 0.10076E-01 Markov E=    -407.9359483     t=   597666.2
Qu     145909 E=     -393.9499555945 steps=  622 RMS= 0.90679E-03 Markov E=    -407.9359483     t=   597668.6
Qu     145910 E=     -411.0272089473 steps=  493 RMS= 0.95209E-03 Markov E=    -407.9359483     t=   597670.3
Qu     145911 E=     -406.1058916193 steps=  528 RMS= 0.85553E-03 Markov E=    -411.0272089     t=   597672.2
Qu     145912 E=     -406.0994199533 steps=  581 RMS= 0.86753E-03 Markov E=    -411.0272089     t=   597674.3
Qu     145913 E=     -406.0993735796 steps=  442 RMS= 0.96427E-03 Markov E=    -406.0994200     t=   597675.8
Qu     145914 E=   147609.2532528690 steps= 3840 RMS= 0.94714E-03 Markov E=    -406.0993736     t=   597697.3
Qu     145915 E=     -406.0993825985 steps=  558 RMS= 0.86786E-03 Markov E=    -406.0993736     t=   597699.4
Qu     145916 E=     -394.0884428503 steps=  502 RMS= 0.90497E-03 Markov E=    -406.0993826     t=   597701.2
Qu     145917 E=     -406.1144205487 steps=  679 RMS= 0.90762E-03 Markov E=    -406.0993826     t=   597703.9
Qu     145918 E=     -411.0271727479 steps=  369 RMS= 0.97780E-03 Markov E=    -406.1144205     t=   597705.0
Qu     145919 E=     -411.0271982769 steps=  396 RMS= 0.75980E-03 Markov E=    -411.0271727     t=   597706.3
Qu     145920 E=     -372.4266835037 steps=  699 RMS= 0.86602E-03 Markov E=    -411.0271983     t=   597709.1
Qu     145921 E=     -399.6218210990 steps=  969 RMS= 0.97172E-03 Markov E=    -411.0271983     t=   597713.5
Qu     145922 E=     -410.6810355187 steps=  394 RMS= 0.95545E-03 Markov E=    -411.0271983     t=   597714.8
Qu     145923 E=     -395.8520181552 steps=  616 RMS= 0.74186E-03 Markov E=    -410.6810355     t=   597717.2
Qu     145924 E=     -410.6810626183 steps=  446 RMS= 0.88428E-03 Markov E=    -410.6810355     t=   597718.7
Qu     145925 E=     -410.6810437584 steps=  412 RMS= 0.84922E-03 Markov E=    -410.6810626     t=   597720.0
Qu     145926 E=     -410.6810419154 steps=  342 RMS= 0.72064E-03 Markov E=    -410.6810438     t=   597720.9
Qu     145927 E=     -392.5163985933 steps=  631 RMS= 0.96332E-03 Markov E=    -410.6810419     t=   597723.4
Qu     145928 E=     -410.6810568648 steps=  318 RMS= 0.90301E-03 Markov E=    -410.6810419     t=   597724.3
Qu     145929 E=     -387.5865551120 steps=  603 RMS= 0.87827E-03 Markov E=    -410.6810569     t=   597726.6
Qu     145930 E=     -405.8412676356 steps=  467 RMS= 0.83150E-03 Markov E=    -410.6810569     t=   597728.2
Qu     145931 E=     -410.6810080552 steps=  643 RMS= 0.98946E-03 Markov E=    -410.6810569     t=   597730.8
Qu     145932 E=     -395.0075103019 steps=  789 RMS= 0.76800E-03 Markov E=    -410.6810081     t=   597734.1
Qu     145933 E=     -398.8261722336 steps=  503 RMS= 0.91528E-03 Markov E=    -410.6810081     t=   597735.9
Qu     145934 E=     -400.5566636469 steps=  428 RMS= 0.93413E-03 Markov E=    -410.6810081     t=   597737.2
Qu     145935 E=     -405.8486369022 steps=  518 RMS= 0.93100E-03 Markov E=    -410.6810081     t=   597739.1
Qu     145936 E=     -410.6810742085 steps=  756 RMS= 0.97467E-03 Markov E=    -410.6810081     t=   597742.3
Qu     145937 E=     -405.8412633013 steps=  402 RMS= 0.94380E-03 Markov E=    -410.6810742     t=   597743.5
Qu     145938 E=     -405.8412594960 steps=  452 RMS= 0.98176E-03 Markov E=    -410.6810742     t=   597745.1
Qu     145939 E=     -410.6810601441 steps=  470 RMS= 0.75086E-03 Markov E=    -410.6810742     t=   597746.7
Qu     145940 E=     -409.3056968274 steps=  433 RMS= 0.66977E-03 Markov E=    -410.6810601     t=   597748.1
Qu     145941 E=     -406.4768152173 steps=  453 RMS= 0.94060E-03 Markov E=    -409.3056968     t=   597749.6
Qu     145942 E=     -406.4768172200 steps=  392 RMS= 0.87239E-03 Markov E=    -409.3056968     t=   597750.8
Qu     145943 E=     -407.3495757068 steps=  486 RMS= 0.91760E-03 Markov E=    -409.3056968     t=   597752.5
Qu     145944 E=     -401.6452610250 steps=  663 RMS= 0.88007E-03 Markov E=    -409.3056968     t=   597755.2
Qu     145945 E=     -406.4767906601 steps=  412 RMS= 0.93531E-03 Markov E=    -409.3056968     t=   597756.5
Qu     145946 E=     -399.9978029235 steps=  589 RMS= 0.89594E-03 Markov E=    -409.3056968     t=   597758.8
Qu     145947 E=     -409.3056819691 steps=  326 RMS= 0.77868E-03 Markov E=    -409.3056968     t=   597759.7
Qu     145948 E=     -406.4768142509 steps=  577 RMS= 0.97276E-03 Markov E=    -409.3056820     t=   597761.9
Qu     145949 E=     -397.2526865162 steps=  655 RMS= 0.81215E-03 Markov E=    -409.3056820     t=   597764.6
Qu     145950 E=     -406.4768041348 steps=  444 RMS= 0.95659E-03 Markov E=    -409.3056820     t=   597766.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     145951 E=     -406.4768245130 steps=  505 RMS= 0.97173E-03 Markov E=    -409.3056820     t=   597767.9
Qu     145952 E=     -406.4768033056 steps=  488 RMS= 0.97353E-03 Markov E=    -409.3056820     t=   597769.6
Qu     145953 E=     -394.5485124726 steps=  503 RMS= 0.77338E-03 Markov E=    -409.3056820     t=   597771.4
Qu     145954 E=     -400.5423230756 steps=  571 RMS= 0.81598E-03 Markov E=    -409.3056820     t=   597773.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145955  did not converge
Qu     145955 E=  1644852.4037721500 steps= 9327 RMS= 0.41541E-01 Markov E=    -409.3056820     t=   597826.3
Qu     145956 E=     -406.5493119314 steps=  631 RMS= 0.94360E-03 Markov E=    -409.3056820     t=   597828.9
Qu     145957 E=     -409.3057050569 steps=  384 RMS= 0.64258E-03 Markov E=    -409.3056820     t=   597830.0
Qu     145958 E=     -398.1372879708 steps=  846 RMS= 0.81464E-03 Markov E=    -409.3057051     t=   597833.7
Qu     145959 E=     -406.2896953406 steps=  828 RMS= 0.99462E-03 Markov E=    -409.3057051     t=   597837.2
Qu     145960 E=     -410.4261242101 steps=  473 RMS= 0.86771E-03 Markov E=    -409.3057051     t=   597838.8
Qu     145961 E=     -387.8922964401 steps=  633 RMS= 0.89749E-03 Markov E=    -410.4261242     t=   597841.3
Qu     145962 E=     -406.6167888237 steps=  921 RMS= 0.88339E-03 Markov E=    -410.4261242     t=   597845.4
Qu     145963 E=     -406.5097408513 steps=  452 RMS= 0.92993E-03 Markov E=    -406.6167888     t=   597846.9
Qu     145964 E=     -406.4387129253 steps=  599 RMS= 0.92563E-03 Markov E=    -406.5097409     t=   597849.3
Qu     145965 E=     -391.2653286004 steps=  799 RMS= 0.67398E-03 Markov E=    -406.4387129     t=   597852.8
Qu     145966 E=     -410.4261206887 steps=  363 RMS= 0.88321E-03 Markov E=    -406.4387129     t=   597853.9
Qu     145967 E=     -403.7144468200 steps=  475 RMS= 0.87165E-03 Markov E=    -410.4261207     t=   597855.5
Qu     145968 E=     -395.1836137228 steps=  401 RMS= 0.90709E-03 Markov E=    -410.4261207     t=   597856.8
Qu     145969 E=     -408.0308216978 steps=  429 RMS= 0.94600E-03 Markov E=    -410.4261207     t=   597858.2
Qu     145970 E=     -410.4260995545 steps=  348 RMS= 0.97282E-03 Markov E=    -410.4261207     t=   597859.2
WARNING - Quench  145971  did not converge
Qu     145971 E=   971353.4246264353 steps=10000 RMS=  1.4283     Markov E=    -410.4260996     t=   597915.3
Qu     145972 E=     -406.4387038522 steps=  430 RMS= 0.94547E-03 Markov E=    -410.4260996     t=   597916.7
Qu     145973 E=     -405.5268248720 steps=  592 RMS= 0.91155E-03 Markov E=    -410.4260996     t=   597919.1
Qu     145974 E=     -397.2527278496 steps=  852 RMS= 0.59981E-03 Markov E=    -410.4260996     t=   597922.9
Qu     145975 E=     -388.2657939889 steps=  698 RMS= 0.92906E-03 Markov E=    -410.4260996     t=   597925.8
Qu     145976 E=     -403.7144510590 steps=  452 RMS= 0.90808E-03 Markov E=    -410.4260996     t=   597927.3
Qu     145977 E=     -390.0611346059 steps=  602 RMS= 0.89501E-03 Markov E=    -403.7144511     t=   597929.7
Qu     145978 E=     -399.4765337033 steps=  593 RMS= 0.95176E-03 Markov E=    -403.7144511     t=   597932.0
Qu     145979 E=     -400.5164054613 steps=  625 RMS= 0.94541E-03 Markov E=    -403.7144511     t=   597934.5
Qu     145980 E=     -399.3709200733 steps=  500 RMS= 0.96829E-03 Markov E=    -403.7144511     t=   597936.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  145981  did not converge
Qu     145981 E=     -396.2507565307 steps=  990 RMS=  2582.4     Markov E=    -403.7144511     t=   597940.8
Qu     145982 E=     1178.1156059405 steps=  844 RMS= 0.87265E-03 Markov E=    -403.7144511     t=   597944.4
Qu     145983 E=     -403.4392884342 steps=  415 RMS= 0.98405E-03 Markov E=    -403.7144511     t=   597945.7
Qu     145984 E=     -404.7540435657 steps=  496 RMS= 0.92055E-03 Markov E=    -403.4392884     t=   597947.5
Qu     145985 E=     -404.2540297672 steps=  434 RMS= 0.92666E-03 Markov E=    -404.7540436     t=   597948.9
WARNING - Quench  145986  did not converge
Qu     145986 E=   942173.8634317466 steps=10000 RMS= 0.16231     Markov E=    -404.7540436     t=   598006.7
Qu     145987 E=     -402.4859055633 steps=  421 RMS= 0.81169E-03 Markov E=    -404.7540436     t=   598008.1
Qu     145988 E=     -395.0825162500 steps=  452 RMS= 0.84894E-03 Markov E=    -404.7540436     t=   598009.6
Qu     145989 E=     -399.1426976788 steps=  691 RMS= 0.82517E-03 Markov E=    -404.7540436     t=   598012.4
Qu     145990 E=     -404.2540136455 steps=  641 RMS= 0.99203E-03 Markov E=    -404.7540436     t=   598014.9
Qu     145991 E=     -399.5279122235 steps=  606 RMS= 0.76127E-03 Markov E=    -404.2540136     t=   598017.3
Qu     145992 E=     -386.6419296218 steps=  860 RMS= 0.60798E-03 Markov E=    -404.2540136     t=   598021.1
Qu     145993 E=     2102.1348028842 steps=  814 RMS= 0.90975E-03 Markov E=    -404.2540136     t=   598024.7
Qu     145994 E=     -399.6232798631 steps=  689 RMS= 0.93082E-03 Markov E=    -404.2540136     t=   598027.5
Qu     145995 E=     -398.5929116151 steps=  389 RMS= 0.89837E-03 Markov E=    -404.2540136     t=   598028.7
Qu     145996 E=     -386.1043182363 steps=  720 RMS= 0.55689E-03 Markov E=    -404.2540136     t=   598031.8
Qu     145997 E=     -407.4507405667 steps=  379 RMS= 0.85424E-03 Markov E=    -404.2540136     t=   598033.0
Qu     145998 E=     -384.3556757489 steps=  675 RMS= 0.80296E-03 Markov E=    -407.4507406     t=   598035.8
Qu     145999 E=     -397.0572874962 steps=  500 RMS= 0.97588E-03 Markov E=    -407.4507406     t=   598037.6
Qu     146000 E=     -403.0755025740 steps=  715 RMS= 0.78465E-03 Markov E=    -407.4507406     t=   598040.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     146001 E=     -407.4507063494 steps=  377 RMS= 0.98613E-03 Markov E=    -407.4507406     t=   598041.8
Qu     146002 E=     -402.6303173153 steps=  718 RMS= 0.74126E-03 Markov E=    -407.4507063     t=   598044.8
Qu     146003 E=     -396.2419359125 steps=  381 RMS= 0.88687E-03 Markov E=    -407.4507063     t=   598046.0
Qu     146004 E=     -407.4507217316 steps=  338 RMS= 0.99872E-03 Markov E=    -407.4507063     t=   598047.0
Qu     146005 E=     -392.2458853051 steps=  569 RMS= 0.98547E-03 Markov E=    -407.4507217     t=   598049.1
Qu     146006 E=     -408.0308040818 steps=  411 RMS= 0.87846E-03 Markov E=    -407.4507217     t=   598050.4
Qu     146007 E=     -402.8697392104 steps=  402 RMS= 0.93921E-03 Markov E=    -408.0308041     t=   598051.7
Qu     146008 E=     -408.0308135968 steps=  367 RMS= 0.86363E-03 Markov E=    -408.0308041     t=   598052.8
Qu     146009 E=     -408.0308077415 steps=  414 RMS= 0.88688E-03 Markov E=    -408.0308136     t=   598054.2
Qu     146010 E=     -398.2614747949 steps=  524 RMS= 0.94608E-03 Markov E=    -408.0308077     t=   598056.1
Qu     146011 E=     -394.1984523344 steps=  821 RMS= 0.91170E-03 Markov E=    -408.0308077     t=   598059.7
Qu     146012 E=     -408.0308007682 steps=  312 RMS= 0.95332E-03 Markov E=    -408.0308077     t=   598060.5
Qu     146013 E=     -400.6868226476 steps=  718 RMS= 0.72346E-03 Markov E=    -408.0308008     t=   598063.5
Qu     146014 E=     -408.0308053978 steps=  471 RMS= 0.93429E-03 Markov E=    -408.0308008     t=   598065.1
Qu     146015 E=     -395.7595988874 steps=  547 RMS= 0.86751E-03 Markov E=    -408.0308054     t=   598067.1
Qu     146016 E=     -405.0002941634 steps=  486 RMS= 0.97857E-03 Markov E=    -408.0308054     t=   598068.8
Qu     146017 E=     -378.4219025983 steps=  835 RMS= 0.99218E-03 Markov E=    -405.0002942     t=   598072.4
Qu     146018 E=     -405.0002888843 steps=  341 RMS= 0.97253E-03 Markov E=    -405.0002942     t=   598073.4
Qu     146019 E=     -398.4672928307 steps=  573 RMS= 0.97828E-03 Markov E=    -405.0002889     t=   598075.6
Qu     146020 E=     -363.9652473832 steps=  655 RMS= 0.98976E-03 Markov E=    -405.0002889     t=   598078.2
Qu     146021 E=     -398.1156089727 steps=  783 RMS= 0.80315E-03 Markov E=    -405.0002889     t=   598081.5
Qu     146022 E=     -405.0002779125 steps=  356 RMS= 0.96779E-03 Markov E=    -405.0002889     t=   598082.5
Qu     146023 E=     -405.2289066666 steps=  319 RMS= 0.99854E-03 Markov E=    -405.0002779     t=   598083.4
Qu     146024 E=     -399.6890144384 steps=  547 RMS= 0.86802E-03 Markov E=    -405.2289067     t=   598085.5
Qu     146025 E=     -399.6890023004 steps=  556 RMS= 0.79412E-03 Markov E=    -405.2289067     t=   598087.5
Qu     146026 E=     -393.7758453912 steps=  611 RMS= 0.92013E-03 Markov E=    -405.2289067     t=   598089.9
Qu     146027 E=     -401.1712548236 steps=  408 RMS= 0.91036E-03 Markov E=    -405.2289067     t=   598091.2
Qu     146028 E=     -399.6890172728 steps=  547 RMS= 0.92217E-03 Markov E=    -405.2289067     t=   598093.2
Qu     146029 E=     -405.2288847924 steps=  379 RMS= 0.93609E-03 Markov E=    -405.2289067     t=   598094.4
Qu     146030 E=     -405.2289076142 steps=  329 RMS= 0.86777E-03 Markov E=    -405.2288848     t=   598095.3
Qu     146031 E=     -393.8857219072 steps=  841 RMS= 0.98612E-03 Markov E=    -405.2289076     t=   598099.0
Qu     146032 E=     -405.2288865135 steps=  337 RMS= 0.92823E-03 Markov E=    -405.2289076     t=   598100.0
Qu     146033 E=     -391.6302628528 steps=  622 RMS= 0.92441E-03 Markov E=    -405.2288865     t=   598102.2
Qu     146034 E=     -405.2289043169 steps=  308 RMS= 0.94418E-03 Markov E=    -405.2288865     t=   598103.1
Qu     146035 E=     -404.4433772992 steps=  375 RMS= 0.94583E-03 Markov E=    -405.2289043     t=   598104.2
Qu     146036 E=     -398.3132818700 steps=  367 RMS= 0.98163E-03 Markov E=    -404.4433773     t=   598105.3
Qu     146037 E=     -409.3129836967 steps=  430 RMS= 0.93970E-03 Markov E=    -404.4433773     t=   598106.7
Qu     146038 E=     -401.9846749808 steps=  501 RMS= 0.72827E-03 Markov E=    -409.3129837     t=   598108.5
Qu     146039 E=     -402.3102909080 steps=  316 RMS= 0.96957E-03 Markov E=    -409.3129837     t=   598109.4
Qu     146040 E=     -401.1524703622 steps=  747 RMS= 0.95753E-03 Markov E=    -409.3129837     t=   598112.5
Qu     146041 E=     -402.2141989429 steps=  543 RMS= 0.91461E-03 Markov E=    -409.3129837     t=   598114.5
Qu     146042 E=     -409.3129518771 steps=  304 RMS= 0.92896E-03 Markov E=    -409.3129837     t=   598115.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146043  did not converge
Qu     146043 E=     -396.1682882184 steps=  993 RMS= 0.97423E-02 Markov E=    -409.3129519     t=   598119.9
Qu     146044 E=     -391.8131137510 steps=  708 RMS= 0.78097E-03 Markov E=    -409.3129519     t=   598122.8
Qu     146045 E=     -396.8565271461 steps=  599 RMS= 0.83661E-03 Markov E=    -409.3129519     t=   598125.2
Qu     146046 E=     -409.3129968721 steps=  364 RMS= 0.83271E-03 Markov E=    -409.3129519     t=   598126.2
Qu     146047 E=     -384.3441523557 steps=  543 RMS= 0.69097E-03 Markov E=    -409.3129969     t=   598128.2
Qu     146048 E=     2100.4456704024 steps= 1040 RMS= 0.93633E-03 Markov E=    -409.3129969     t=   598133.0
Qu     146049 E=     -404.0595384542 steps=  701 RMS= 0.81516E-03 Markov E=    -409.3129969     t=   598135.9
Qu     146050 E=     -409.3129823942 steps=  376 RMS= 0.87664E-03 Markov E=    -409.3129969     t=   598137.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     146051 E=     -404.4737186696 steps=  413 RMS= 0.86522E-03 Markov E=    -409.3129824     t=   598138.3
WARNING - Quench  146052  did not converge
Qu     146052 E=  1644854.0141046850 steps=10000 RMS=  1.1249     Markov E=    -409.3129824     t=   598194.5
Qu     146053 E=     -387.6196728451 steps=  907 RMS= 0.98181E-03 Markov E=    -409.3129824     t=   598198.6
Qu     146054 E=     -380.2589361269 steps=  589 RMS= 0.96591E-03 Markov E=    -409.3129824     t=   598200.9
Qu     146055 E=     -401.5498651707 steps=  481 RMS= 0.83036E-03 Markov E=    -409.3129824     t=   598202.6
Qu     146056 E=     -403.7260381218 steps=  423 RMS= 0.88825E-03 Markov E=    -409.3129824     t=   598204.0
Qu     146057 E=     -395.1587275882 steps=  552 RMS= 0.89146E-03 Markov E=    -409.3129824     t=   598206.1
Qu     146058 E=     -402.1412567350 steps=  573 RMS= 0.98478E-03 Markov E=    -409.3129824     t=   598208.2
Qu     146059 E=     -392.7437397200 steps=  660 RMS= 0.92885E-03 Markov E=    -409.3129824     t=   598210.9
Qu     146060 E=     -396.3518547727 steps=  535 RMS= 0.85897E-03 Markov E=    -409.3129824     t=   598212.9
Qu     146061 E=     -400.9857288898 steps=  732 RMS= 0.72967E-03 Markov E=    -409.3129824     t=   598216.0
Qu     146062 E=     -400.8354047296 steps=  743 RMS= 0.74628E-03 Markov E=    -409.3129824     t=   598219.1
Qu     146063 E=     -389.2536267771 steps=  374 RMS= 0.94968E-03 Markov E=    -409.3129824     t=   598220.2
Qu     146064 E=     -402.3103167705 steps=  405 RMS= 0.93945E-03 Markov E=    -409.3129824     t=   598221.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146065  did not converge
Qu     146065 E=     -395.8134170254 steps=  992 RMS= 0.13592E-01 Markov E=    -409.3129824     t=   598226.2
Qu     146066 E=     -392.4071451374 steps=  679 RMS= 0.81433E-03 Markov E=    -409.3129824     t=   598229.0
Qu     146067 E=     -393.8987331200 steps=  640 RMS= 0.95199E-03 Markov E=    -409.3129824     t=   598231.5
Qu     146068 E=     -402.9853293477 steps=  393 RMS= 0.80258E-03 Markov E=    -409.3129824     t=   598232.8
Qu     146069 E=     -401.2892906102 steps=  832 RMS= 0.55648E-03 Markov E=    -409.3129824     t=   598236.4
Qu     146070 E=     -392.2798205641 steps=  430 RMS= 0.98843E-03 Markov E=    -409.3129824     t=   598237.8
Qu     146071 E=     -400.8011419788 steps=  493 RMS= 0.81498E-03 Markov E=    -409.3129824     t=   598239.5
Qu     146072 E=     -392.2789674498 steps=  799 RMS= 0.51867E-03 Markov E=    -409.3129824     t=   598242.9
Qu     146073 E=     -409.5283856861 steps=  389 RMS= 0.98509E-03 Markov E=    -409.3129824     t=   598244.1
Qu     146074 E=     -409.5283757933 steps=  311 RMS= 0.94789E-03 Markov E=    -409.5283857     t=   598245.0
Qu     146075 E=     -409.5283492318 steps=  355 RMS= 0.88145E-03 Markov E=    -409.5283758     t=   598246.0
Qu     146076 E=     -391.5879439143 steps=  723 RMS= 0.92661E-03 Markov E=    -409.5283492     t=   598248.9
Qu     146077 E=     -396.6802521227 steps=  397 RMS= 0.97261E-03 Markov E=    -409.5283492     t=   598250.1
Qu     146078 E=     -385.5037467523 steps=  918 RMS= 0.94687E-03 Markov E=    -409.5283492     t=   598254.2
Qu     146079 E=     -389.6451436143 steps=  616 RMS= 0.92857E-03 Markov E=    -409.5283492     t=   598256.7
Qu     146080 E=     -401.4579556284 steps=  654 RMS= 0.99631E-03 Markov E=    -409.5283492     t=   598259.4
Qu     146081 E=     -393.9089742924 steps=  452 RMS= 0.93289E-03 Markov E=    -409.5283492     t=   598260.9
Qu     146082 E=     -401.5415957650 steps=  693 RMS= 0.73665E-03 Markov E=    -409.5283492     t=   598263.7
Qu     146083 E=     -401.5936446915 steps=  444 RMS= 0.96385E-03 Markov E=    -409.5283492     t=   598265.2
Qu     146084 E=     -380.2283860989 steps=  975 RMS= 0.67718E-03 Markov E=    -409.5283492     t=   598269.7
Qu     146085 E=     -369.7789765135 steps= 1084 RMS= 0.84022E-03 Markov E=    -409.5283492     t=   598274.8
Qu     146086 E=     -401.4651236867 steps=  716 RMS= 0.63441E-03 Markov E=    -409.5283492     t=   598277.8
Qu     146087 E=     -387.4737996928 steps=  667 RMS= 0.87497E-03 Markov E=    -409.5283492     t=   598280.4
Qu     146088 E=     -405.6432097255 steps=  426 RMS= 0.99109E-03 Markov E=    -409.5283492     t=   598281.8
Qu     146089 E=     -409.5283734612 steps=  370 RMS= 0.98780E-03 Markov E=    -409.5283492     t=   598282.9
Qu     146090 E=     -401.5936989711 steps=  740 RMS= 0.79516E-03 Markov E=    -409.5283735     t=   598286.0
Qu     146091 E=     -405.6432021933 steps=  478 RMS= 0.96748E-03 Markov E=    -409.5283735     t=   598287.6
Qu     146092 E=     -387.2115450992 steps=  871 RMS= 0.94841E-03 Markov E=    -405.6432022     t=   598291.4
WARNING - Quench  146093  did not converge
Qu     146093 E=   407362.5944220158 steps=10000 RMS= 0.19598     Markov E=    -405.6432022     t=   598348.7
Qu     146094 E=     -401.4650258398 steps= 1060 RMS= 0.93470E-03 Markov E=    -405.6432022     t=   598353.7
Qu     146095 E=     -398.9535948189 steps=  372 RMS= 0.99021E-03 Markov E=    -405.6432022     t=   598354.8
Qu     146096 E=     -396.5752330901 steps=  470 RMS= 0.92350E-03 Markov E=    -398.9535948     t=   598356.4
Qu     146097 E=     -396.5749575406 steps=  694 RMS= 0.99461E-03 Markov E=    -396.5752331     t=   598359.3
Qu     146098 E=     -400.9286969575 steps=  673 RMS= 0.96152E-03 Markov E=    -396.5749575     t=   598362.3
Qu     146099 E=     -395.7320146194 steps=  645 RMS= 0.99515E-03 Markov E=    -400.9286970     t=   598364.8
Qu     146100 E=     -382.9023796199 steps=  743 RMS= 0.94817E-03 Markov E=    -400.9286970     t=   598368.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     146101 E=     -386.7410947654 steps=  570 RMS= 0.93971E-03 Markov E=    -400.9286970     t=   598370.2
Qu     146102 E=     -384.4824395620 steps=  482 RMS= 0.83995E-03 Markov E=    -400.9286970     t=   598371.8
Qu     146103 E=     -400.1904705743 steps=  465 RMS= 0.83116E-03 Markov E=    -400.9286970     t=   598373.4
Qu     146104 E=     -378.2542774306 steps=  903 RMS= 0.95322E-03 Markov E=    -400.9286970     t=   598377.4
Qu     146105 E=     -398.2919054654 steps=  432 RMS= 0.96334E-03 Markov E=    -400.9286970     t=   598378.8
Qu     146106 E=     -400.9286578676 steps=  395 RMS= 0.92315E-03 Markov E=    -400.9286970     t=   598380.0
Qu     146107 E=     -398.2918928808 steps=  581 RMS= 0.90472E-03 Markov E=    -400.9286579     t=   598382.2
Qu     146108 E=     -393.9990301519 steps=  416 RMS= 0.97060E-03 Markov E=    -400.9286579     t=   598383.6
Qu     146109 E=     -383.4247097751 steps=  820 RMS= 0.94809E-03 Markov E=    -400.9286579     t=   598387.1
Qu     146110 E=     -398.2919301735 steps=  452 RMS= 0.92935E-03 Markov E=    -400.9286579     t=   598388.6
Qu     146111 E=     -394.1987599741 steps=  960 RMS= 0.98971E-03 Markov E=    -400.9286579     t=   598392.9
Qu     146112 E=     -406.5183745837 steps=  475 RMS= 0.78289E-03 Markov E=    -400.9286579     t=   598394.5
Qu     146113 E=     -406.5183736881 steps=  430 RMS= 0.99531E-03 Markov E=    -406.5183746     t=   598395.9
Qu     146114 E=     -389.7920698330 steps=  645 RMS= 0.86216E-03 Markov E=    -406.5183737     t=   598398.5
Qu     146115 E=     -406.3806966263 steps=  384 RMS= 0.94117E-03 Markov E=    -406.5183737     t=   598399.6
Qu     146116 E=     -387.5196819788 steps=  712 RMS= 0.74349E-03 Markov E=    -406.5183737     t=   598402.6
Qu     146117 E=     -398.2919254548 steps=  516 RMS= 0.73309E-03 Markov E=    -406.5183737     t=   598404.4
Qu     146118 E=     -398.2918897740 steps=  434 RMS= 0.88809E-03 Markov E=    -406.5183737     t=   598405.9
Qu     146119 E=     -398.2920348387 steps=  589 RMS= 0.81321E-03 Markov E=    -406.5183737     t=   598408.1
Qu     146120 E=     -406.5183520419 steps=  367 RMS= 0.97057E-03 Markov E=    -406.5183737     t=   598409.2
Qu     146121 E=     -402.7772651511 steps=  605 RMS= 0.86696E-03 Markov E=    -406.5183520     t=   598411.6
Qu     146122 E=     -406.5183442134 steps=  428 RMS= 0.79874E-03 Markov E=    -406.5183520     t=   598413.0
Qu     146123 E=     -406.3806876337 steps=  415 RMS= 0.96322E-03 Markov E=    -406.5183442     t=   598414.4
Qu     146124 E=     -401.7583985529 steps=  486 RMS= 0.89880E-03 Markov E=    -406.3806876     t=   598416.1
Qu     146125 E=     -387.8814326707 steps=  621 RMS= 0.76280E-03 Markov E=    -406.3806876     t=   598418.5
Qu     146126 E=     -381.4250393358 steps=  734 RMS= 0.93674E-03 Markov E=    -406.3806876     t=   598421.6
Qu     146127 E=     -401.8819439077 steps=  533 RMS= 0.76717E-03 Markov E=    -406.3806876     t=   598423.6
Qu     146128 E=     -398.3619416600 steps=  775 RMS= 0.81297E-03 Markov E=    -406.3806876     t=   598426.9
Qu     146129 E=     -384.6025124022 steps=  782 RMS= 0.71009E-03 Markov E=    -406.3806876     t=   598430.2
Qu     146130 E=     -391.7123348218 steps=  895 RMS= 0.89695E-03 Markov E=    -406.3806876     t=   598434.2
Qu     146131 E=     -402.1664974134 steps=  635 RMS= 0.87421E-03 Markov E=    -406.3806876     t=   598436.8
Qu     146132 E=     -390.0570245768 steps=  830 RMS= 0.47767E-03 Markov E=    -406.3806876     t=   598440.4
Qu     146133 E=     -406.3807137018 steps=  608 RMS= 0.74825E-03 Markov E=    -406.3806876     t=   598442.7
Qu     146134 E=     -406.3807071817 steps=  446 RMS= 0.97171E-03 Markov E=    -406.3807137     t=   598444.2
WARNING - Quench  146135  did not converge
Qu     146135 E=   407367.8678989527 steps=10000 RMS=  1.2747     Markov E=    -406.3807072     t=   598501.6
Qu     146136 E=     -409.5888592353 steps=  383 RMS= 0.95527E-03 Markov E=    -406.3807072     t=   598502.8
Qu     146137 E=     -405.6144207619 steps=  417 RMS= 0.90616E-03 Markov E=    -409.5888592     t=   598504.1
WARNING - Quench  146138  did not converge
Qu     146138 E=   971912.2400531141 steps=10000 RMS=  1.2820     Markov E=    -409.5888592     t=   598560.9
Qu     146139 E=     -393.0549839919 steps=  902 RMS= 0.84514E-03 Markov E=    -409.5888592     t=   598564.9
Qu     146140 E=     -405.6143921210 steps=  488 RMS= 0.72954E-03 Markov E=    -409.5888592     t=   598566.6
Qu     146141 E=     -409.5890408225 steps=  927 RMS= 0.77390E-03 Markov E=    -409.5888592     t=   598570.8
Qu     146142 E=     -409.5888722382 steps=  423 RMS= 0.95353E-03 Markov E=    -409.5890408     t=   598572.2
Qu     146143 E=     -388.1448558608 steps=  799 RMS= 0.78720E-03 Markov E=    -409.5888722     t=   598575.6
Qu     146144 E=     -397.5555360543 steps=  955 RMS= 0.99314E-03 Markov E=    -409.5888722     t=   598579.7
Qu     146145 E=     -405.6144154190 steps=  469 RMS= 0.73863E-03 Markov E=    -409.5888722     t=   598581.3
Qu     146146 E=   148516.4651741584 steps= 4491 RMS= 0.83859E-03 Markov E=    -409.5888722     t=   598604.9
Qu     146147 E=     -405.6144074128 steps=  499 RMS= 0.94708E-03 Markov E=    -409.5888722     t=   598606.7
Qu     146148 E=     2094.0137515732 steps=  519 RMS= 0.99845E-03 Markov E=    -409.5888722     t=   598608.6
Qu     146149 E=     -397.5610070475 steps=  730 RMS= 0.74030E-03 Markov E=    -409.5888722     t=   598611.6
Qu     146150 E=     -396.7884567312 steps=  752 RMS= 0.96576E-03 Markov E=    -409.5888722     t=   598614.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     146151 E=     -409.5888495838 steps=  359 RMS= 0.96521E-03 Markov E=    -409.5888722     t=   598615.8
Qu     146152 E=     -405.6144076103 steps=  523 RMS= 0.99275E-03 Markov E=    -409.5888496     t=   598617.8
Qu     146153 E=     -397.9817148991 steps=  585 RMS= 0.92868E-03 Markov E=    -409.5888496     t=   598619.9
Qu     146154 E=     -401.2768713973 steps=  481 RMS= 0.88623E-03 Markov E=    -409.5888496     t=   598621.6
Qu     146155 E=     -405.6143956096 steps=  549 RMS= 0.73676E-03 Markov E=    -409.5888496     t=   598623.7
Qu     146156 E=     -396.3892751514 steps=  840 RMS= 0.71363E-03 Markov E=    -409.5888496     t=   598627.2
Qu     146157 E=     -405.6143925365 steps=  475 RMS= 0.96970E-03 Markov E=    -409.5888496     t=   598628.8
Qu     146158 E=     -397.9786922084 steps=  495 RMS= 0.97259E-03 Markov E=    -409.5888496     t=   598630.5
Qu     146159 E=     -386.9706253976 steps=  675 RMS= 0.83887E-03 Markov E=    -409.5888496     t=   598633.2
WARNING - Quench  146160  did not converge
Qu     146160 E=  1644859.0206432200 steps=10000 RMS= 0.47625     Markov E=    -409.5888496     t=   598689.7
Qu     146161 E=     -400.4975174952 steps=  719 RMS= 0.98320E-03 Markov E=    -409.5888496     t=   598692.7
Qu     146162 E=     -392.6923462236 steps=  499 RMS= 0.87683E-03 Markov E=    -409.5888496     t=   598694.5
Qu     146163 E=     -382.4490781346 steps=  803 RMS= 0.64790E-03 Markov E=    -409.5888496     t=   598697.9
Qu     146164 E=     -391.8134370254 steps= 1244 RMS= 0.74760E-03 Markov E=    -409.5888496     t=   598703.9
WARNING - Quench  146165  did not converge
Qu     146165 E=  1014868.7755509840 steps=10000 RMS= 0.42234     Markov E=    -409.5888496     t=   598761.7
Qu     146166 E=     -393.3126601148 steps=  646 RMS= 0.75896E-03 Markov E=    -409.5888496     t=   598764.3
Qu     146167 E=     -405.6144224761 steps=  698 RMS= 0.90003E-03 Markov E=    -409.5888496     t=   598767.3
Qu     146168 E=     -405.6143883287 steps=  353 RMS= 0.99644E-03 Markov E=    -405.6144225     t=   598768.3
Qu     146169 E=     -409.5888843218 steps=  434 RMS= 0.71867E-03 Markov E=    -405.6143883     t=   598769.7
Qu     146170 E=     -405.6144137857 steps=  471 RMS= 0.92621E-03 Markov E=    -409.5888843     t=   598771.4
Qu     146171 E=     -409.5888779851 steps=  364 RMS= 0.74007E-03 Markov E=    -409.5888843     t=   598772.5
Qu     146172 E=     -409.5888760330 steps=  425 RMS= 0.72052E-03 Markov E=    -409.5888780     t=   598773.9
Qu     146173 E=     -405.6144223661 steps=  608 RMS= 0.82167E-03 Markov E=    -409.5888760     t=   598776.3
Qu     146174 E=     -405.6144013075 steps=  487 RMS= 0.89569E-03 Markov E=    -409.5888760     t=   598778.0
Qu     146175 E=     -409.5888641477 steps=  382 RMS= 0.83241E-03 Markov E=    -409.5888760     t=   598779.2
Qu     146176 E=     -405.6143884242 steps=  439 RMS= 0.98951E-03 Markov E=    -409.5888641     t=   598780.6
Qu     146177 E=     -393.1262410648 steps=  603 RMS= 0.93153E-03 Markov E=    -409.5888641     t=   598783.0
Qu     146178 E=     -405.6144108571 steps=  438 RMS= 0.87157E-03 Markov E=    -409.5888641     t=   598784.4
Qu     146179 E=     -396.9982680476 steps=  664 RMS= 0.71432E-03 Markov E=    -409.5888641     t=   598787.1
Qu     146180 E=     -391.4306004791 steps=  923 RMS= 0.93698E-03 Markov E=    -409.5888641     t=   598791.2
Qu     146181 E=     -409.5887891183 steps=  350 RMS= 0.99868E-03 Markov E=    -409.5888641     t=   598792.3
Qu     146182 E=     -409.5888416957 steps=  380 RMS= 0.98794E-03 Markov E=    -409.5887891     t=   598793.4
WARNING - Quench  146183  did not converge
Qu     146183 E=   563765.8267703552 steps=10000 RMS= 0.35716     Markov E=    -409.5888417     t=   598850.2
Qu     146184 E=     -385.5510946845 steps=  833 RMS= 0.72837E-03 Markov E=    -409.5888417     t=   598853.7
Qu     146185 E=     -388.4951473067 steps=  640 RMS= 0.97138E-03 Markov E=    -409.5888417     t=   598856.2
Qu     146186 E=     -409.5888494072 steps=  390 RMS= 0.95899E-03 Markov E=    -409.5888417     t=   598857.4
Qu     146187 E=     -409.5888768019 steps=  343 RMS= 0.99113E-03 Markov E=    -409.5888494     t=   598858.4
Qu     146188 E=     -395.2886836926 steps=  701 RMS= 0.80760E-03 Markov E=    -409.5888768     t=   598861.2
Qu     146189 E=     -396.6282555244 steps=  653 RMS= 0.97008E-03 Markov E=    -409.5888768     t=   598863.9
Qu     146190 E=     -398.3746228818 steps=  482 RMS= 0.95164E-03 Markov E=    -409.5888768     t=   598865.6
Qu     146191 E=     -405.6143903468 steps=  444 RMS= 0.99288E-03 Markov E=    -409.5888768     t=   598867.1
Qu     146192 E=     -408.4666180710 steps=  690 RMS= 0.90094E-03 Markov E=    -409.5888768     t=   598869.9
Qu     146193 E=     -409.5903566826 steps=  722 RMS= 0.79756E-03 Markov E=    -409.5888768     t=   598872.9
Qu     146194 E=     -390.6846415772 steps=  549 RMS= 0.85311E-03 Markov E=    -409.5903567     t=   598875.0
Qu     146195 E=     -401.0197190903 steps=  729 RMS= 0.75161E-03 Markov E=    -409.5903567     t=   598878.0
Qu     146196 E=     -409.5888737727 steps=  385 RMS= 0.95230E-03 Markov E=    -409.5903567     t=   598879.2
Qu     146197 E=     2502.4288490709 steps= 1059 RMS= 0.48646E-03 Markov E=    -409.5888738     t=   598884.0
Qu     146198 E=     -386.9244942811 steps=  816 RMS= 0.95338E-03 Markov E=    -409.5888738     t=   598887.5
Qu     146199 E=     -409.5888777539 steps=  491 RMS= 0.84057E-03 Markov E=    -409.5888738     t=   598889.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146200  did not converge
Qu     146200 E=   550043.3201306110 steps= 8597 RMS= 0.66831E-02 Markov E=    -409.5888778     t=   598937.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     146201 E=     -395.2246684060 steps=  697 RMS= 0.74385E-03 Markov E=    -409.5888778     t=   598940.7
Qu     146202 E=     -405.6144025433 steps=  475 RMS= 0.99046E-03 Markov E=    -409.5888778     t=   598942.3
Qu     146203 E=     -403.7520755245 steps=  515 RMS= 0.93036E-03 Markov E=    -409.5888778     t=   598944.2
Qu     146204 E=     -397.9774054738 steps=  531 RMS= 0.96819E-03 Markov E=    -409.5888778     t=   598946.0
Qu     146205 E=     -404.7293485738 steps=  807 RMS= 0.99923E-03 Markov E=    -409.5888778     t=   598949.4
Qu     146206 E=     -386.0030893514 steps=  612 RMS= 0.92547E-03 Markov E=    -409.5888778     t=   598951.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146207  did not converge
Qu     146207 E=   557868.8408585828 steps= 5314 RMS= 0.22989E-01 Markov E=    -409.5888778     t=   598982.3
Qu     146208 E=     -405.6144093456 steps=  492 RMS= 0.86427E-03 Markov E=    -409.5888778     t=   598984.0
Qu     146209 E=     -395.3497969722 steps=  562 RMS= 0.82439E-03 Markov E=    -409.5888778     t=   598985.8
Qu     146210 E=     -409.5888769904 steps=  418 RMS= 0.80908E-03 Markov E=    -409.5888778     t=   598987.2
Qu     146211 E=     -395.3627651988 steps= 1098 RMS= 0.87918E-03 Markov E=    -409.5888770     t=   598992.3
Qu     146212 E=     -390.2816456290 steps=  697 RMS= 0.72875E-03 Markov E=    -409.5888770     t=   598995.2
Qu     146213 E=     -384.3300493038 steps=  821 RMS= 0.81950E-03 Markov E=    -409.5888770     t=   598998.7
Qu     146214 E=     -405.6143925191 steps=  562 RMS= 0.87522E-03 Markov E=    -409.5888770     t=   599000.8
WARNING - Quench  146215  did not converge
Qu     146215 E=   557875.5793810592 steps=10000 RMS= 0.21234E-01 Markov E=    -409.5888770     t=   599058.8
Qu     146216 E=     -405.6144027573 steps=  670 RMS= 0.61168E-03 Markov E=    -409.5888770     t=   599061.5
Qu     146217 E=     -402.4293491219 steps=  494 RMS= 0.87431E-03 Markov E=    -409.5888770     t=   599063.3
Qu     146218 E=     -393.0544778142 steps=  916 RMS= 0.84183E-03 Markov E=    -409.5888770     t=   599067.2
Qu     146219 E=     -397.9826799193 steps=  732 RMS= 0.90620E-03 Markov E=    -409.5888770     t=   599070.2
Qu     146220 E=     -405.6144163683 steps=  701 RMS= 0.92586E-03 Markov E=    -409.5888770     t=   599073.1
Qu     146221 E=     -391.2914996701 steps=  512 RMS= 0.90765E-03 Markov E=    -409.5888770     t=   599074.9
Qu     146222 E=     -405.6143808101 steps=  697 RMS= 0.71101E-03 Markov E=    -409.5888770     t=   599077.7
Qu     146223 E=     -405.6144106741 steps=  606 RMS= 0.66550E-03 Markov E=    -409.5888770     t=   599080.1
Qu     146224 E=     -405.6144113699 steps=  710 RMS= 0.95790E-03 Markov E=    -409.5888770     t=   599083.0
Qu     146225 E=     -405.6143253150 steps=  567 RMS= 0.94497E-03 Markov E=    -409.5888770     t=   599085.1
Qu     146226 E=     -409.5888622074 steps=  455 RMS= 0.78963E-03 Markov E=    -409.5888770     t=   599086.6
Qu     146227 E=     -394.1099338406 steps=  750 RMS= 0.70794E-03 Markov E=    -409.5888622     t=   599089.9
Qu     146228 E=     -409.5888452911 steps=  400 RMS= 0.98143E-03 Markov E=    -409.5888622     t=   599091.1
Qu     146229 E=     -380.9363621503 steps=  470 RMS= 0.94987E-03 Markov E=    -409.5888453     t=   599092.7
Qu     146230 E=     -409.5887834405 steps=  326 RMS= 0.97194E-03 Markov E=    -409.5888453     t=   599093.6
Qu     146231 E=   161542.7283903271 steps= 5769 RMS= 0.74835E-03 Markov E=    -409.5887834     t=   599125.6
Qu     146232 E=     -400.1657028862 steps=  606 RMS= 0.89454E-03 Markov E=    -409.5887834     t=   599128.0
Qu     146233 E=     -393.6809018623 steps=  511 RMS= 0.93754E-03 Markov E=    -409.5887834     t=   599129.9
Qu     146234 E=     -406.6455814526 steps=  389 RMS= 0.73770E-03 Markov E=    -409.5887834     t=   599131.1
Qu     146235 E=     -409.5888595591 steps=  323 RMS= 0.99996E-03 Markov E=    -409.5887834     t=   599132.0
Qu     146236 E=     -395.0712915463 steps=  522 RMS= 0.92049E-03 Markov E=    -409.5888596     t=   599134.0
Qu     146237 E=     -409.5888666826 steps=  391 RMS= 0.66808E-03 Markov E=    -409.5888596     t=   599135.2
Qu     146238 E=     -394.8456764876 steps=  793 RMS= 0.88903E-03 Markov E=    -409.5888667     t=   599138.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146239  did not converge
Qu     146239 E=   971907.1416053906 steps= 7586 RMS= 0.15052E-01 Markov E=    -409.5888667     t=   599181.1
Qu     146240 E=     -398.3746337092 steps=  609 RMS= 0.78975E-03 Markov E=    -409.5888667     t=   599183.1
Qu     146241 E=     -409.5888407982 steps=  404 RMS= 0.88506E-03 Markov E=    -409.5888667     t=   599184.2
Qu     146242 E=     -405.6144107048 steps=  481 RMS= 0.88514E-03 Markov E=    -409.5888408     t=   599185.7
Qu     146243 E=     -405.6144025178 steps=  488 RMS= 0.63800E-03 Markov E=    -409.5888408     t=   599187.1
Qu     146244 E=     -405.6140288127 steps=  803 RMS= 0.79628E-03 Markov E=    -409.5888408     t=   599190.0
Qu     146245 E=     -405.6153191648 steps=  499 RMS= 0.75265E-03 Markov E=    -405.6140288     t=   599191.5
Qu     146246 E=     -405.6143656763 steps=  497 RMS= 0.69601E-03 Markov E=    -405.6153192     t=   599193.0
Qu     146247 E=     -405.6147910338 steps=  637 RMS= 0.94732E-03 Markov E=    -405.6143657     t=   599195.2
Qu     146248 E=     -405.6144139326 steps=  568 RMS= 0.91477E-03 Markov E=    -405.6147910     t=   599197.0
Qu     146249 E=     -405.6143779437 steps=  460 RMS= 0.86870E-03 Markov E=    -405.6144139     t=   599198.4
Qu     146250 E=     -385.5870791799 steps=  728 RMS= 0.73118E-03 Markov E=    -405.6143779     t=   599200.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     146251 E=     -401.2547365764 steps=  518 RMS= 0.99067E-03 Markov E=    -405.6143779     t=   599202.4
Qu     146252 E=     -409.5888811453 steps=  466 RMS= 0.98215E-03 Markov E=    -405.6143779     t=   599203.8
Qu     146253 E=     -405.6144159200 steps=  435 RMS= 0.95529E-03 Markov E=    -409.5888811     t=   599205.1
Qu     146254 E=     -405.6143805192 steps=  607 RMS= 0.97561E-03 Markov E=    -409.5888811     t=   599207.0
Qu     146255 E=     -401.1527015921 steps=  737 RMS= 0.99919E-03 Markov E=    -409.5888811     t=   599209.7
Qu     146256 E=     -409.6201371020 steps=  959 RMS= 0.75577E-03 Markov E=    -409.5888811     t=   599213.2
Qu     146257 E=     -405.6143639198 steps=  426 RMS= 0.90390E-03 Markov E=    -409.6201371     t=   599214.4
Qu     146258 E=     -403.3850335535 steps=  483 RMS= 0.74512E-03 Markov E=    -409.6201371     t=   599215.8
Qu     146259 E=     -409.5888719319 steps=  420 RMS= 0.95336E-03 Markov E=    -409.6201371     t=   599217.0
Qu     146260 E=     -395.3498078710 steps=  483 RMS= 0.94565E-03 Markov E=    -409.5888719     t=   599218.5
Qu     146261 E=     -401.2546681149 steps=  476 RMS= 0.95922E-03 Markov E=    -409.5888719     t=   599219.9
Qu     146262 E=     -391.1163080597 steps=  476 RMS= 0.97318E-03 Markov E=    -409.5888719     t=   599221.3
Qu     146263 E=     -384.7439544794 steps=  543 RMS= 0.95891E-03 Markov E=    -409.5888719     t=   599223.0
Qu     146264 E=     -409.5888754841 steps=  512 RMS= 0.95399E-03 Markov E=    -409.5888719     t=   599224.6
Qu     146265 E=     -405.6143906330 steps=  558 RMS= 0.94616E-03 Markov E=    -409.5888755     t=   599226.4
Qu     146266 E=     -406.2238047756 steps=  436 RMS= 0.91094E-03 Markov E=    -409.5888755     t=   599227.6
Qu     146267 E=     -405.4375340378 steps=  701 RMS= 0.89249E-03 Markov E=    -409.5888755     t=   599230.0
Qu     146268 E=     -393.1250562616 steps=  678 RMS= 0.78352E-03 Markov E=    -409.5888755     t=   599232.3
Qu     146269 E=     -405.6144109141 steps=  453 RMS= 0.72559E-03 Markov E=    -409.5888755     t=   599233.6
Qu     146270 E=     -405.6144168461 steps=  502 RMS= 0.89267E-03 Markov E=    -409.5888755     t=   599235.2
Qu     146271 E=     -401.2547350162 steps=  673 RMS= 0.79162E-03 Markov E=    -409.5888755     t=   599237.5
Qu     146272 E=     -409.5888608537 steps=  340 RMS= 0.61110E-03 Markov E=    -409.5888755     t=   599238.4
Qu     146273 E=     -409.5888711336 steps=  394 RMS= 0.89616E-03 Markov E=    -409.5888609     t=   599239.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146274  did not converge
Qu     146274 E=     -408.8610132067 steps=  993 RMS=  3.6739     Markov E=    -409.5888711     t=   599243.2
Qu     146275 E=     -405.6152074315 steps=  740 RMS= 0.87717E-03 Markov E=    -408.8610132     t=   599245.8
Qu     146276 E=     -405.6144098860 steps=  611 RMS= 0.92586E-03 Markov E=    -408.8610132     t=   599247.8
Qu     146277 E=     -409.5888484487 steps=  477 RMS= 0.99674E-03 Markov E=    -408.8610132     t=   599249.2
Qu     146278 E=     -405.6144159100 steps=  496 RMS= 0.92251E-03 Markov E=    -409.5888484     t=   599250.7
Qu     146279 E=     -405.6144100352 steps=  460 RMS= 0.88238E-03 Markov E=    -409.5888484     t=   599252.1
Qu     146280 E=     -409.5888518057 steps=  516 RMS= 0.89767E-03 Markov E=    -409.5888484     t=   599253.7
Qu     146281 E=     -405.6144119018 steps=  517 RMS= 0.79694E-03 Markov E=    -409.5888518     t=   599255.2
Qu     146282 E=     -409.5888567310 steps=  490 RMS= 0.99210E-03 Markov E=    -409.5888518     t=   599256.8
Qu     146283 E=     -409.5888431981 steps=  326 RMS= 0.94663E-03 Markov E=    -409.5888567     t=   599257.6
Qu     146284 E=     -394.8190755897 steps=  665 RMS= 0.87019E-03 Markov E=    -409.5888432     t=   599259.9
Qu     146285 E=     -405.6144104128 steps=  469 RMS= 0.99976E-03 Markov E=    -409.5888432     t=   599261.3
Qu     146286 E=     -409.5888757535 steps=  387 RMS= 0.92875E-03 Markov E=    -409.5888432     t=   599262.3
Qu     146287 E=     -405.6143700308 steps=  667 RMS= 0.74457E-03 Markov E=    -409.5888758     t=   599264.6
Qu     146288 E=     -397.9774025027 steps=  386 RMS= 0.94763E-03 Markov E=    -409.5888758     t=   599265.6
Qu     146289 E=     -406.3718166303 steps=  549 RMS= 0.91154E-03 Markov E=    -409.5888758     t=   599267.4
Qu     146290 E=     -395.2354091958 steps=  962 RMS= 0.90161E-03 Markov E=    -409.5888758     t=   599270.9
Qu     146291 E=     -409.5888797226 steps=  348 RMS= 0.94586E-03 Markov E=    -409.5888758     t=   599271.8
Qu     146292 E=     -403.7571093256 steps=  421 RMS= 0.89903E-03 Markov E=    -409.5888797     t=   599273.0
Qu     146293 E=     -405.6143850645 steps=  436 RMS= 0.94749E-03 Markov E=    -409.5888797     t=   599274.3
Qu     146294 E=     -409.5888420938 steps=  384 RMS= 0.98176E-03 Markov E=    -409.5888797     t=   599275.4
Qu     146295 E=     -409.5888774748 steps=  407 RMS= 0.91885E-03 Markov E=    -409.5888421     t=   599276.5
Qu     146296 E=     -397.0156237276 steps=  629 RMS= 0.77516E-03 Markov E=    -409.5888775     t=   599278.6
Qu     146297 E=     -401.2547499613 steps=  656 RMS= 0.80782E-03 Markov E=    -409.5888775     t=   599280.8
Qu     146298 E=     -409.5888734012 steps=  377 RMS= 0.85833E-03 Markov E=    -409.5888775     t=   599281.9
Qu     146299 E=     -400.1164403064 steps=  509 RMS= 0.96189E-03 Markov E=    -409.5888734     t=   599283.4
Qu     146300 E=     -409.5888644792 steps=  302 RMS= 0.99012E-03 Markov E=    -409.5888734     t=   599284.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     146301 E=     -409.5888674733 steps=  368 RMS= 0.89588E-03 Markov E=    -409.5888645     t=   599285.2
Qu     146302 E=     -397.8456661733 steps=  432 RMS= 0.91489E-03 Markov E=    -409.5888675     t=   599286.5
Qu     146303 E=     -397.1772409617 steps=  896 RMS= 0.56837E-03 Markov E=    -409.5888675     t=   599289.7
Qu     146304 E=     -409.5888619394 steps=  491 RMS= 0.76791E-03 Markov E=    -409.5888675     t=   599291.2
Qu     146305 E=     -405.6143649927 steps=  431 RMS= 0.89320E-03 Markov E=    -409.5888619     t=   599292.4
Qu     146306 E=     -405.6205931846 steps=  862 RMS= 0.99896E-03 Markov E=    -409.5888619     t=   599295.4
Qu     146307 E=     -391.1163211596 steps=  601 RMS= 0.73255E-03 Markov E=    -409.5888619     t=   599297.4
Qu     146308 E=     -372.7302918859 steps=  691 RMS= 0.94234E-03 Markov E=    -409.5888619     t=   599299.7
Qu     146309 E=     -409.5888772285 steps=  366 RMS= 0.88510E-03 Markov E=    -409.5888619     t=   599300.7
Qu     146310 E=     -409.8429286117 steps=  458 RMS= 0.78095E-03 Markov E=    -409.5888772     t=   599302.1
Qu     146311 E=     -409.8429196487 steps=  348 RMS= 0.77860E-03 Markov E=    -409.8429286     t=   599303.0
Qu     146312 E=     -404.9984458196 steps=  613 RMS= 0.99256E-03 Markov E=    -409.8429196     t=   599305.0
Qu     146313 E=     -398.0251261874 steps=  661 RMS= 0.85473E-03 Markov E=    -409.8429196     t=   599307.2
Qu     146314 E=     -380.8173702734 steps=  631 RMS= 0.46787E-03 Markov E=    -409.8429196     t=   599309.2
WARNING - Quench  146315  did not converge
Qu     146315 E=  1014868.1745876040 steps=10000 RMS=  6.7417     Markov E=    -409.8429196     t=   599353.0
Qu     146316 E=     -406.4297103946 steps=  417 RMS= 0.85813E-03 Markov E=    -409.8429196     t=   599354.2
Qu     146317 E=     -409.8429038537 steps=  340 RMS= 0.90371E-03 Markov E=    -409.8429196     t=   599355.1
Qu     146318 E=     -409.8428986895 steps=  365 RMS= 0.92720E-03 Markov E=    -409.8429039     t=   599356.1
Qu     146319 E=     -410.0327907087 steps=  878 RMS= 0.88019E-03 Markov E=    -409.8428987     t=   599359.2
Qu     146320 E=     -405.0075793098 steps=  386 RMS= 0.84146E-03 Markov E=    -410.0327907     t=   599360.2
Qu     146321 E=     -408.4666212090 steps=  470 RMS= 0.87821E-03 Markov E=    -410.0327907     t=   599361.6
Qu     146322 E=     -408.4665840888 steps=  359 RMS= 0.86958E-03 Markov E=    -408.4666212     t=   599362.6
Qu     146323 E=     -390.9015086287 steps=  645 RMS= 0.86830E-03 Markov E=    -408.4665841     t=   599364.7
Qu     146324 E=     -405.6226321809 steps=  793 RMS= 0.99742E-03 Markov E=    -408.4665841     t=   599367.4
Qu     146325 E=     -399.1552799359 steps=  387 RMS= 0.97489E-03 Markov E=    -408.4665841     t=   599368.5
Qu     146326 E=     -405.6483360199 steps=  511 RMS= 0.84518E-03 Markov E=    -408.4665841     t=   599370.0
Qu     146327 E=     -398.3042128351 steps=  511 RMS= 0.91109E-03 Markov E=    -408.4665841     t=   599371.6
Qu     146328 E=     -386.6666795263 steps=  520 RMS= 0.98615E-03 Markov E=    -408.4665841     t=   599373.2
Qu     146329 E=     -405.6483474214 steps=  541 RMS= 0.96983E-03 Markov E=    -408.4665841     t=   599374.9
WARNING - Quench  146330  did not converge
Qu     146330 E=  1003913.3539016390 steps=10000 RMS=  1.3059     Markov E=    -408.4665841     t=   599419.2
Qu     146331 E=     -408.4665892793 steps=  346 RMS= 0.83155E-03 Markov E=    -408.4665841     t=   599420.1
Qu     146332 E=     -397.5962833027 steps=  482 RMS= 0.99977E-03 Markov E=    -408.4665893     t=   599421.5
Qu     146333 E=     -387.4219082132 steps=  714 RMS= 0.93957E-03 Markov E=    -408.4665893     t=   599424.0
Qu     146334 E=     -405.6513567294 steps=  746 RMS= 0.98695E-03 Markov E=    -408.4665893     t=   599426.5
Qu     146335 E=     -403.6791555370 steps=  396 RMS= 0.96797E-03 Markov E=    -408.4665893     t=   599427.6
Qu     146336 E=     -408.4665967121 steps=  364 RMS= 0.91047E-03 Markov E=    -408.4665893     t=   599428.6
Qu     146337 E=     -385.1117214264 steps=  652 RMS= 0.88124E-03 Markov E=    -408.4665967     t=   599430.8
Qu     146338 E=     -397.2917125675 steps=  730 RMS= 0.72599E-03 Markov E=    -408.4665967     t=   599433.4
Qu     146339 E=     -399.8279261408 steps=  440 RMS= 0.92318E-03 Markov E=    -408.4665967     t=   599434.6
Qu     146340 E=     -405.6482929428 steps=  410 RMS= 0.96868E-03 Markov E=    -408.4665967     t=   599435.8
Qu     146341 E=     -408.4665822348 steps=  324 RMS= 0.87317E-03 Markov E=    -408.4665967     t=   599436.6
Qu     146342 E=     -408.2607511689 steps=  843 RMS= 0.85351E-03 Markov E=    -408.4665822     t=   599439.6
Qu     146343 E=     -408.4666071868 steps=  454 RMS= 0.80030E-03 Markov E=    -408.2607512     t=   599440.9
Qu     146344 E=     -408.4665750534 steps=  340 RMS= 0.89800E-03 Markov E=    -408.4666072     t=   599441.8
Qu     146345 E=     -405.6175810200 steps=  656 RMS= 0.96594E-03 Markov E=    -408.4665751     t=   599444.0
Qu     146346 E=     -381.3152110476 steps=  449 RMS= 0.99011E-03 Markov E=    -408.4665751     t=   599445.3
Qu     146347 E=     -405.6483433016 steps=  432 RMS= 0.69128E-03 Markov E=    -408.4665751     t=   599446.5
Qu     146348 E=     -408.4666092519 steps=  388 RMS= 0.76854E-03 Markov E=    -408.4665751     t=   599447.6
Qu     146349 E=     -405.7330709690 steps=  468 RMS= 0.73712E-03 Markov E=    -408.4666093     t=   599448.9
Qu     146350 E=     -405.6483505888 steps=  458 RMS= 0.86585E-03 Markov E=    -408.4666093     t=   599450.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     146351 E=     -405.6513767553 steps=  616 RMS= 0.87672E-03 Markov E=    -408.4666093     t=   599452.3
Qu     146352 E=     -397.8404792317 steps=  481 RMS= 0.99716E-03 Markov E=    -405.6513768     t=   599453.7
Qu     146353 E=     -405.6483403268 steps=  439 RMS= 0.95390E-03 Markov E=    -405.6513768     t=   599455.0
Qu     146354 E=     -405.6483053857 steps=  481 RMS= 0.93011E-03 Markov E=    -405.6483403     t=   599456.5
Qu     146355 E=     -400.7911928412 steps=  916 RMS= 0.93538E-03 Markov E=    -405.6483054     t=   599459.8
Qu     146356 E=     -405.6483443967 steps=  453 RMS= 0.92203E-03 Markov E=    -405.6483054     t=   599461.1
Qu     146357 E=     -405.6482915903 steps=  404 RMS= 0.91876E-03 Markov E=    -405.6483444     t=   599462.2
Qu     146358 E=     -405.0885973297 steps=  402 RMS= 0.99444E-03 Markov E=    -405.6482916     t=   599463.4
Qu     146359 E=     -389.0477919848 steps=  730 RMS= 0.99825E-03 Markov E=    -405.6482916     t=   599465.9
Qu     146360 E=     -405.6483454051 steps=  407 RMS= 0.83052E-03 Markov E=    -405.6482916     t=   599467.0
Qu     146361 E=     -402.9968285937 steps=  377 RMS= 0.87732E-03 Markov E=    -405.6483454     t=   599468.1
Qu     146362 E=     -408.4666159801 steps=  506 RMS= 0.78926E-03 Markov E=    -405.6483454     t=   599469.6
Qu     146363 E=     -405.6144121296 steps=  546 RMS= 0.93506E-03 Markov E=    -408.4666160     t=   599471.3
Qu     146364 E=     -405.6143557257 steps=  436 RMS= 0.99070E-03 Markov E=    -405.6144121     t=   599472.6
Qu     146365 E=     -405.6143689920 steps=  416 RMS= 0.91463E-03 Markov E=    -405.6143557     t=   599473.8
Qu     146366 E=     -393.5622411581 steps=  688 RMS= 0.94185E-03 Markov E=    -405.6143690     t=   599476.1
Qu     146367 E=     -405.6143993713 steps=  461 RMS= 0.81445E-03 Markov E=    -405.6143690     t=   599477.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146368  did not converge
Qu     146368 E=   550041.6248967742 steps= 8157 RMS= 0.34377E-02 Markov E=    -405.6143994     t=   599513.7
Qu     146369 E=     -406.2238246634 steps=  422 RMS= 0.89085E-03 Markov E=    -405.6143994     t=   599514.9
Qu     146370 E=     -409.5888468397 steps=  318 RMS= 0.98129E-03 Markov E=    -406.2238247     t=   599515.7
Qu     146371 E=     -387.3466372759 steps=  677 RMS= 0.99741E-03 Markov E=    -409.5888468     t=   599518.0
Qu     146372 E=     -409.5888496478 steps=  445 RMS= 0.87502E-03 Markov E=    -409.5888468     t=   599519.2
Qu     146373 E=     -391.6721615329 steps=  679 RMS= 0.96334E-03 Markov E=    -409.5888496     t=   599521.6
Qu     146374 E=     -398.3744458367 steps=  808 RMS= 0.78828E-03 Markov E=    -409.5888496     t=   599524.5
Qu     146375 E=     -397.9773973861 steps=  521 RMS= 0.87410E-03 Markov E=    -409.5888496     t=   599526.1
Qu     146376 E=     -395.3712887842 steps=  740 RMS= 0.96223E-03 Markov E=    -409.5888496     t=   599528.5
Qu     146377 E=     -405.6142969079 steps=  411 RMS= 0.97188E-03 Markov E=    -409.5888496     t=   599529.7
Qu     146378 E=     -390.2815366034 steps=  662 RMS= 0.92915E-03 Markov E=    -409.5888496     t=   599531.9
Qu     146379 E=     -405.6143940995 steps=  483 RMS= 0.83149E-03 Markov E=    -409.5888496     t=   599533.3
Qu     146380 E=     -405.6143965969 steps=  457 RMS= 0.98864E-03 Markov E=    -405.6143941     t=   599534.7
Qu     146381 E=     -401.2547488869 steps=  916 RMS= 0.94001E-03 Markov E=    -405.6143966     t=   599538.0
Qu     146382 E=     -405.6144147923 steps=  442 RMS= 0.85462E-03 Markov E=    -405.6143966     t=   599539.3
Qu     146383 E=     -405.6157969037 steps=  695 RMS= 0.90454E-03 Markov E=    -405.6144148     t=   599541.7
Qu     146384 E=     -405.6143849216 steps=  624 RMS= 0.88315E-03 Markov E=    -405.6157969     t=   599543.8
Qu     146385 E=     -405.6144018023 steps=  427 RMS= 0.82054E-03 Markov E=    -405.6143849     t=   599545.0
Qu     146386 E=     -399.4334144630 steps=  515 RMS= 0.82919E-03 Markov E=    -405.6144018     t=   599546.6
Qu     146387 E=     -405.6144130820 steps=  442 RMS= 0.72954E-03 Markov E=    -405.6144018     t=   599547.9
Qu     146388 E=     -406.2238084475 steps=  485 RMS= 0.97891E-03 Markov E=    -405.6144131     t=   599549.3
Qu     146389 E=     -409.5888693170 steps=  431 RMS= 0.96949E-03 Markov E=    -406.2238084     t=   599550.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146390  did not converge
Qu     146390 E=   147675.6949067772 steps= 4612 RMS= 0.15142E-02 Markov E=    -409.5888693     t=   599571.3
Qu     146391 E=     -409.5888464168 steps=  399 RMS= 0.80317E-03 Markov E=    -409.5888693     t=   599572.4
Qu     146392 E=     -385.5870568402 steps=  750 RMS= 0.99335E-03 Markov E=    -409.5888464     t=   599574.9
Qu     146393 E=     -409.5888745550 steps=  450 RMS= 0.87540E-03 Markov E=    -409.5888464     t=   599576.2
Qu     146394 E=     -406.6455497782 steps=  375 RMS= 0.91221E-03 Markov E=    -409.5888746     t=   599577.2
Qu     146395 E=     -409.5888807623 steps=  364 RMS= 0.88333E-03 Markov E=    -409.5888746     t=   599578.1
Qu     146396 E=     -394.9363057191 steps=  495 RMS= 0.93130E-03 Markov E=    -409.5888808     t=   599579.6
Qu     146397 E=     -397.9773908706 steps=  401 RMS= 0.92488E-03 Markov E=    -409.5888808     t=   599580.8
Qu     146398 E=     -397.8364985530 steps=  858 RMS= 0.99062E-03 Markov E=    -409.5888808     t=   599583.8
Qu     146399 E=     -387.4498950830 steps=  640 RMS= 0.89314E-03 Markov E=    -409.5888808     t=   599586.0
Qu     146400 E=     -405.6399907357 steps=  519 RMS= 0.81775E-03 Markov E=    -409.5888808     t=   599587.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     146401 E=     -409.5888680898 steps=  303 RMS= 0.87217E-03 Markov E=    -409.5888808     t=   599588.4
Qu     146402 E=     -409.5888424916 steps=  396 RMS= 0.94465E-03 Markov E=    -409.5888681     t=   599589.5
Qu     146403 E=     1177.4864896485 steps=  774 RMS= 0.98957E-03 Markov E=    -409.5888425     t=   599592.2
Qu     146404 E=     -394.9759278777 steps=  908 RMS= 0.82451E-03 Markov E=    -409.5888425     t=   599595.4
Qu     146405 E=     -405.6144016758 steps=  461 RMS= 0.87485E-03 Markov E=    -409.5888425     t=   599596.7
Qu     146406 E=     -405.6144115855 steps=  454 RMS= 0.75150E-03 Markov E=    -409.5888425     t=   599598.1
Qu     146407 E=     -392.0534932297 steps=  760 RMS= 0.92607E-03 Markov E=    -409.5888425     t=   599600.7
Qu     146408 E=     -396.4718288207 steps=  671 RMS= 0.81561E-03 Markov E=    -409.5888425     t=   599603.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146409  did not converge
Qu     146409 E=  1225651.8754367300 steps= 9260 RMS= 0.30111E-01 Markov E=    -409.5888425     t=   599644.6
Qu     146410 E=     -387.4219211439 steps=  525 RMS= 0.91310E-03 Markov E=    -409.5888425     t=   599646.2
Qu     146411 E=     -388.6537046557 steps=  863 RMS= 0.74422E-03 Markov E=    -409.5888425     t=   599649.3
Qu     146412 E=     -378.7777713022 steps=  683 RMS= 0.97811E-03 Markov E=    -409.5888425     t=   599651.4
Qu     146413 E=     -404.3166049296 steps=  853 RMS= 0.83645E-03 Markov E=    -409.5888425     t=   599654.4
Qu     146414 E=     -386.8078066016 steps=  696 RMS= 0.66741E-03 Markov E=    -409.5888425     t=   599656.7
Qu     146415 E=     -405.6934019819 steps=  615 RMS= 0.85611E-03 Markov E=    -409.5888425     t=   599658.7
Qu     146416 E=     -400.5833520383 steps=  430 RMS= 0.69070E-03 Markov E=    -409.5888425     t=   599659.9
Qu     146417 E=     -384.0636937244 steps=  643 RMS= 0.92076E-03 Markov E=    -409.5888425     t=   599662.1
Qu     146418 E=     -379.3965839915 steps=  545 RMS= 0.93725E-03 Markov E=    -409.5888425     t=   599663.8
Qu     146419 E=     -391.4796024926 steps=  514 RMS= 0.91485E-03 Markov E=    -409.5888425     t=   599665.4
Qu     146420 E=     -409.5888453593 steps=  314 RMS= 0.91287E-03 Markov E=    -409.5888425     t=   599666.2
Qu     146421 E=     -409.8429383794 steps= 1006 RMS= 0.86121E-03 Markov E=    -409.5888454     t=   599669.9
Qu     146422 E=     -390.5258114158 steps=  682 RMS= 0.90090E-03 Markov E=    -409.8429384     t=   599672.3
Qu     146423 E=     -402.7752794918 steps=  451 RMS= 0.77181E-03 Markov E=    -409.8429384     t=   599673.6
Qu     146424 E=     -409.8429035199 steps=  318 RMS= 0.80215E-03 Markov E=    -409.8429384     t=   599674.4
Qu     146425 E=     -386.9934573341 steps=  621 RMS= 0.85925E-03 Markov E=    -409.8429035     t=   599676.4
Qu     146426 E=     -405.0160582235 steps=  486 RMS= 0.68065E-03 Markov E=    -409.8429035     t=   599677.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146427  did not converge
Qu     146427 E=   414873.3582666260 steps= 8806 RMS= 0.29949E-02 Markov E=    -409.8429035     t=   599717.5
Qu     146428 E=     -387.0823651730 steps=  641 RMS= 0.81457E-03 Markov E=    -409.8429035     t=   599719.7
Qu     146429 E=     -400.2142660088 steps=  416 RMS= 0.80898E-03 Markov E=    -409.8429035     t=   599720.9
Qu     146430 E=     -400.0492382231 steps=  430 RMS= 0.89746E-03 Markov E=    -409.8429035     t=   599722.1
Qu     146431 E=     -391.2621610320 steps=  758 RMS= 0.76908E-03 Markov E=    -409.8429035     t=   599724.7
Qu     146432 E=     -400.6054156156 steps=  651 RMS= 0.78344E-03 Markov E=    -409.8429035     t=   599726.8
Qu     146433 E=     -405.0121914623 steps=  455 RMS= 0.82301E-03 Markov E=    -409.8429035     t=   599728.1
Qu     146434 E=     -387.0896991757 steps=  609 RMS= 0.74075E-03 Markov E=    -409.8429035     t=   599730.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146435  did not converge
Qu     146435 E=   418140.6209911184 steps= 7657 RMS= 0.13201E-01 Markov E=    -409.8429035     t=   599765.0
Qu     146436 E=     -391.5629011325 steps=  516 RMS= 0.89627E-03 Markov E=    -409.8429035     t=   599766.5
Qu     146437 E=     -388.8646103014 steps=  992 RMS= 0.88661E-03 Markov E=    -409.8429035     t=   599770.1
Qu     146438 E=     -405.0076180048 steps=  486 RMS= 0.91323E-03 Markov E=    -409.8429035     t=   599771.6
Qu     146439 E=     -387.4135978576 steps=  613 RMS= 0.93375E-03 Markov E=    -409.8429035     t=   599773.5
Qu     146440 E=     -395.5997067161 steps=  492 RMS= 0.88146E-03 Markov E=    -409.8429035     t=   599775.0
Qu     146441 E=     -399.4910055690 steps=  813 RMS= 0.96717E-03 Markov E=    -409.8429035     t=   599778.0
Qu     146442 E=     -406.7786707949 steps=  359 RMS= 0.76078E-03 Markov E=    -409.8429035     t=   599778.9
Qu     146443 E=     -391.2917767695 steps=  732 RMS= 0.63659E-03 Markov E=    -409.8429035     t=   599781.4
Qu     146444 E=     -392.9113405288 steps=  521 RMS= 0.93101E-03 Markov E=    -409.8429035     t=   599783.0
Qu     146445 E=     -409.8429116175 steps=  325 RMS= 0.80851E-03 Markov E=    -409.8429035     t=   599783.9
Qu     146446 E=     -404.6799291183 steps=  527 RMS= 0.92208E-03 Markov E=    -409.8429116     t=   599785.5
Qu     146447 E=     -390.4702846950 steps=  919 RMS= 0.89176E-03 Markov E=    -409.8429116     t=   599788.8
Qu     146448 E=     -409.8429267541 steps=  362 RMS= 0.84622E-03 Markov E=    -409.8429116     t=   599789.8
Qu     146449 E=     -397.3827536031 steps=  581 RMS= 0.92778E-03 Markov E=    -409.8429268     t=   599791.7
Qu     146450 E=     -405.2715010511 steps=  488 RMS= 0.89281E-03 Markov E=    -409.8429268     t=   599793.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     146451 E=     -409.8429231895 steps=  668 RMS= 0.94644E-03 Markov E=    -409.8429268     t=   599795.4
Qu     146452 E=     -398.0213424105 steps=  573 RMS= 0.95823E-03 Markov E=    -409.8429232     t=   599797.3
Qu     146453 E=     -398.8457657129 steps=  609 RMS= 0.91802E-03 Markov E=    -409.8429232     t=   599799.3
Qu     146454 E=     -388.8646888139 steps=  732 RMS= 0.67384E-03 Markov E=    -409.8429232     t=   599801.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     146455 E=   161531.4418941445 steps= 4670 RMS= 0.73456E-03 Markov E=    -409.8429232     t=   599822.4
Qu     146456 E=     -405.0075968670 steps=  475 RMS= 0.96244E-03 Markov E=    -409.8429232     t=   599823.9
Qu     146457 E=     -402.5917514125 steps=  438 RMS= 0.87767E-03 Markov E=    -409.8429232     t=   599825.1
Qu     146458 E=     -397.3716821261 steps=  756 RMS= 0.98763E-03 Markov E=    -409.8429232     t=   599827.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146459  did not converge
Qu     146459 E=     -395.6370890150 steps=  993 RMS= 0.46437E-01 Markov E=    -409.8429232     t=   599831.6
Qu     146460 E=     -409.8429016083 steps=  315 RMS= 0.79738E-03 Markov E=    -409.8429232     t=   599832.4
Qu     146461 E=     -409.8429212686 steps=  354 RMS= 0.99857E-03 Markov E=    -409.8429016     t=   599833.4
Qu     146462 E=     3284.3763905426 steps=  867 RMS= 0.57525E-03 Markov E=    -409.8429213     t=   599836.3
Qu     146463 E=     -391.2917763803 steps=  482 RMS= 0.89272E-03 Markov E=    -409.8429213     t=   599837.7
Qu     146464 E=     -405.0076021132 steps=  603 RMS= 0.92853E-03 Markov E=    -409.8429213     t=   599839.7
Qu     146465 E=     -405.2205032140 steps=  490 RMS= 0.97297E-03 Markov E=    -409.8429213     t=   599841.1
Qu     146466 E=     -405.0073493930 steps=  481 RMS= 0.95110E-03 Markov E=    -409.8429213     t=   599842.6
Qu     146467 E=     -405.0077076067 steps=  589 RMS= 0.81337E-03 Markov E=    -409.8429213     t=   599844.4
Qu     146468 E=     -398.1013269726 steps=  607 RMS= 0.81197E-03 Markov E=    -409.8429213     t=   599846.4
Qu     146469 E=     -409.8549042499 steps=  933 RMS= 0.73589E-03 Markov E=    -409.8429213     t=   599849.8
Qu     146470 E=     -389.1653337333 steps=  523 RMS= 0.98706E-03 Markov E=    -409.8549042     t=   599851.4
Qu     146471 E=     2974.5430888496 steps=  982 RMS= 0.88998E-03 Markov E=    -409.8549042     t=   599855.0
Qu     146472 E=     -405.0076246178 steps=  435 RMS= 0.89764E-03 Markov E=    -409.8549042     t=   599856.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146473  did not converge
Qu     146473 E=   418575.4267673802 steps= 7194 RMS= 0.19170E-02 Markov E=    -409.8549042     t=   599888.4
Qu     146474 E=     -399.4828547685 steps=  849 RMS= 0.83264E-03 Markov E=    -409.8549042     t=   599891.4
Qu     146475 E=     -409.8428834753 steps=  397 RMS= 0.92105E-03 Markov E=    -409.8549042     t=   599892.5
Qu     146476 E=     -399.7267028592 steps=  674 RMS= 0.92934E-03 Markov E=    -409.8428835     t=   599894.8
Qu     146477 E=     -403.3903289720 steps=  459 RMS= 0.89356E-03 Markov E=    -409.8428835     t=   599896.1
Qu     146478 E=     -405.1264922573 steps=  584 RMS= 0.99198E-03 Markov E=    -409.8428835     t=   599898.0
Qu     146479 E=     -405.0075957854 steps=  415 RMS= 0.94052E-03 Markov E=    -409.8428835     t=   599899.2
Qu     146480 E=     -409.8429248783 steps=  443 RMS= 0.73583E-03 Markov E=    -409.8428835     t=   599900.5
Qu     146481 E=     -405.0076228197 steps=  621 RMS= 0.84951E-03 Markov E=    -409.8429249     t=   599902.5
Qu     146482 E=     -399.0792781809 steps=  415 RMS= 0.98689E-03 Markov E=    -409.8429249     t=   599903.7
Qu     146483 E=     -397.9424340503 steps=  450 RMS= 0.92508E-03 Markov E=    -409.8429249     t=   599905.0
Qu     146484 E=     -395.7052670048 steps=  844 RMS= 0.60999E-03 Markov E=    -409.8429249     t=   599908.1
Qu     146485 E=     -409.8429071821 steps=  401 RMS= 0.95595E-03 Markov E=    -409.8429249     t=   599909.2
Qu     146486 E=     -409.8429122631 steps=  324 RMS= 0.91319E-03 Markov E=    -409.8429072     t=   599910.0
Qu     146487 E=     -405.0133446378 steps=  487 RMS= 0.90034E-03 Markov E=    -409.8429123     t=   599911.5
Qu     146488 E=     -409.8429213041 steps=  465 RMS= 0.96379E-03 Markov E=    -409.8429123     t=   599912.8
Qu     146489 E=     -395.2879942055 steps=  793 RMS= 0.75615E-03 Markov E=    -409.8429213     t=   599915.7
Qu     146490 E=     -405.2715279231 steps=  448 RMS= 0.99845E-03 Markov E=    -409.8429213     t=   599917.0
Qu     146491 E=     -401.9835217658 steps=  518 RMS= 0.85211E-03 Markov E=    -409.8429213     t=   599918.6
Qu     146492 E=     -409.8429112963 steps=  469 RMS= 0.76759E-03 Markov E=    -409.8429213     t=   599920.0
WARNING - Quench  146493  did not converge
Qu     146493 E=   919929.7969828933 steps=10000 RMS= 0.72923E-01 Markov E=    -409.8429113     t=   599965.2
Qu     146494 E=     -405.0076018181 steps=  425 RMS= 0.90702E-03 Markov E=    -409.8429113     t=   599966.4
Qu     146495 E=     -399.7265399795 steps=  384 RMS= 0.95809E-03 Markov E=    -409.8429113     t=   599967.5
Qu     146496 E=     -405.0075845514 steps=  391 RMS= 0.89569E-03 Markov E=    -409.8429113     t=   599968.6
Qu     146497 E=     -405.0075945433 steps=  365 RMS= 0.99179E-03 Markov E=    -409.8429113     t=   599969.5
Qu     146498 E=     -397.7765230340 steps=  382 RMS= 0.88397E-03 Markov E=    -409.8429113     t=   599970.6
Qu     146499 E=     -409.8435075017 steps=  844 RMS= 0.88689E-03 Markov E=    -409.8429113     t=   599973.6
Qu     146500 E=     -393.3696127508 steps=  746 RMS= 0.86527E-03 Markov E=    -409.8435075     t=   599976.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     146501 E=     -405.0076144200 steps=  563 RMS= 0.97987E-03 Markov E=    -409.8435075     t=   599978.0
Qu     146502 E=     -409.8429050668 steps=  362 RMS= 0.87933E-03 Markov E=    -409.8435075     t=   599979.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146503  did not converge
Qu     146503 E=   557871.6738861037 steps= 4582 RMS= 0.10663E-01 Markov E=    -409.8429051     t=   599999.5
Qu     146504 E=     -409.8429080908 steps=  386 RMS= 0.69690E-03 Markov E=    -409.8429051     t=   600000.6
Qu     146505 E=     -405.2715276648 steps=  464 RMS= 0.82110E-03 Markov E=    -409.8429081     t=   600002.0
Qu     146506 E=     -405.0076127908 steps=  417 RMS= 0.91684E-03 Markov E=    -409.8429081     t=   600003.2
Qu     146507 E=     -405.0076021120 steps=  567 RMS= 0.95042E-03 Markov E=    -409.8429081     t=   600005.0
Qu     146508 E=     -409.8429194439 steps=  575 RMS= 0.98859E-03 Markov E=    -409.8429081     t=   600006.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146509  did not converge
Qu     146509 E=   942172.2455913073 steps= 6171 RMS= 0.11393E-01 Markov E=    -409.8429194     t=   600034.7
Qu     146510 E=     -399.2292108592 steps=  398 RMS= 0.79901E-03 Markov E=    -409.8429194     t=   600035.8
Qu     146511 E=     -399.4909985429 steps=  844 RMS= 0.62874E-03 Markov E=    -409.8429194     t=   600038.9
Qu     146512 E=     -397.9571452182 steps=  714 RMS= 0.97740E-03 Markov E=    -409.8429194     t=   600041.3
Qu     146513 E=     -409.8429178278 steps=  401 RMS= 0.88359E-03 Markov E=    -409.8429194     t=   600042.4
Qu     146514 E=     -391.1351279973 steps=  831 RMS= 0.76374E-03 Markov E=    -409.8429178     t=   600045.3
Qu     146515 E=     -397.8926049085 steps=  486 RMS= 0.88702E-03 Markov E=    -409.8429178     t=   600046.8
Qu     146516 E=     -409.8429222834 steps=  337 RMS= 0.88983E-03 Markov E=    -409.8429178     t=   600047.7
Qu     146517 E=     -405.2714917768 steps=  551 RMS= 0.97785E-03 Markov E=    -409.8429223     t=   600049.4
Qu     146518 E=     -409.8429206951 steps=  573 RMS= 0.93491E-03 Markov E=    -409.8429223     t=   600051.2
Qu     146519 E=     -409.8428326715 steps=  290 RMS= 0.85178E-03 Markov E=    -409.8429207     t=   600051.9
Qu     146520 E=     -399.7265371818 steps=  457 RMS= 0.87487E-03 Markov E=    -409.8428327     t=   600053.3
Qu     146521 E=     -409.8429050555 steps=  626 RMS= 0.85372E-03 Markov E=    -409.8428327     t=   600055.3
Qu     146522 E=     -402.5917746193 steps=  516 RMS= 0.93572E-03 Markov E=    -409.8429051     t=   600056.9
Qu     146523 E=     -404.7184095834 steps=  646 RMS= 0.97591E-03 Markov E=    -409.8429051     t=   600059.1
Qu     146524 E=     -405.2715116437 steps=  454 RMS= 0.89142E-03 Markov E=    -409.8429051     t=   600060.4
Qu     146525 E=     -409.8429218953 steps=  364 RMS= 0.75723E-03 Markov E=    -409.8429051     t=   600061.4
Qu     146526 E=     -409.8429115235 steps=  385 RMS= 0.61499E-03 Markov E=    -409.8429219     t=   600062.4
Qu     146527 E=     -405.2715252571 steps=  473 RMS= 0.80497E-03 Markov E=    -409.8429115     t=   600063.8
Qu     146528 E=     -393.2256642407 steps=  836 RMS= 0.92798E-03 Markov E=    -409.8429115     t=   600066.8
Qu     146529 E=     -399.7265379602 steps=  594 RMS= 0.86833E-03 Markov E=    -409.8429115     t=   600068.7
Qu     146530 E=     -405.2725518940 steps=  635 RMS= 0.84368E-03 Markov E=    -409.8429115     t=   600070.8
Qu     146531 E=     2110.9589989976 steps=  571 RMS= 0.78737E-03 Markov E=    -409.8429115     t=   600072.6
Qu     146532 E=     -385.6626207163 steps=  640 RMS= 0.86497E-03 Markov E=    -409.8429115     t=   600074.7
Qu     146533 E=     -403.3903262175 steps=  411 RMS= 0.86089E-03 Markov E=    -409.8429115     t=   600075.9
Qu     146534 E=     -406.7786925519 steps=  531 RMS= 0.96895E-03 Markov E=    -409.8429115     t=   600077.5
Qu     146535 E=     -399.7265230676 steps=  347 RMS= 0.98601E-03 Markov E=    -409.8429115     t=   600078.4
Qu     146536 E=     -393.4430035456 steps=  618 RMS= 0.75704E-03 Markov E=    -409.8429115     t=   600080.5
Qu     146537 E=     -386.7609584953 steps=  826 RMS= 0.98256E-03 Markov E=    -409.8429115     t=   600083.4
Qu     146538 E=     -405.0075940461 steps=  493 RMS= 0.88680E-03 Markov E=    -409.8429115     t=   600084.9
Qu     146539 E=     -399.7265522402 steps=  460 RMS= 0.95465E-03 Markov E=    -409.8429115     t=   600086.2
Qu     146540 E=     -409.8429170006 steps=  577 RMS= 0.96257E-03 Markov E=    -409.8429115     t=   600088.1
Qu     146541 E=     -404.7673157584 steps=  770 RMS= 0.96722E-03 Markov E=    -409.8429170     t=   600090.7
Qu     146542 E=     -399.7265332152 steps=  403 RMS= 0.91893E-03 Markov E=    -409.8429170     t=   600091.8
Qu     146543 E=     -405.2768771803 steps=  576 RMS= 0.90874E-03 Markov E=    -409.8429170     t=   600093.6
Qu     146544 E=     -405.0087446626 steps=  571 RMS= 0.99893E-03 Markov E=    -409.8429170     t=   600095.4
Qu     146545 E=     -409.8429287945 steps=  402 RMS= 0.79310E-03 Markov E=    -409.8429170     t=   600096.6
Qu     146546 E=     -395.1670968297 steps=  421 RMS= 0.85071E-03 Markov E=    -409.8429288     t=   600097.7
Qu     146547 E=     -399.5638699843 steps=  417 RMS= 0.79181E-03 Markov E=    -409.8429288     t=   600098.9
Qu     146548 E=     -409.8428971183 steps=  396 RMS= 0.92686E-03 Markov E=    -409.8429288     t=   600100.0
Qu     146549 E=     -396.1398593555 steps=  461 RMS= 0.97842E-03 Markov E=    -409.8428971     t=   600101.4
Qu     146550 E=     -399.4909853077 steps=  731 RMS= 0.93128E-03 Markov E=    -409.8428971     t=   600104.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     146551 E=     -409.8429372603 steps=  448 RMS= 0.85039E-03 Markov E=    -409.8428971     t=   600105.3
Qu     146552 E=     -409.8429169840 steps=  696 RMS= 0.96534E-03 Markov E=    -409.8429373     t=   600107.7
Qu     146553 E=     -409.8429221373 steps=  373 RMS= 0.89084E-03 Markov E=    -409.8429170     t=   600108.7
Qu     146554 E=     -391.1564363078 steps=  613 RMS= 0.94983E-03 Markov E=    -409.8429221     t=   600110.7
Qu     146555 E=     -405.0076081495 steps=  418 RMS= 0.94341E-03 Markov E=    -409.8429221     t=   600111.9
Qu     146556 E=     -399.7265292213 steps=  348 RMS= 0.96446E-03 Markov E=    -409.8429221     t=   600112.8
Qu     146557 E=     -408.4666127165 steps=  398 RMS= 0.82441E-03 Markov E=    -409.8429221     t=   600113.9
Qu     146558 E=     -405.2714861875 steps=  428 RMS= 0.97982E-03 Markov E=    -409.8429221     t=   600115.1
Qu     146559 E=     -409.8429229885 steps=  446 RMS= 0.84643E-03 Markov E=    -409.8429221     t=   600116.4
Qu     146560 E=     -405.0076201233 steps=  446 RMS= 0.95869E-03 Markov E=    -409.8429230     t=   600117.7
Qu     146561 E=     -405.0075624802 steps=  374 RMS= 0.92896E-03 Markov E=    -405.0076201     t=   600118.7
Qu     146562 E=     -405.0076039802 steps=  402 RMS= 0.81709E-03 Markov E=    -405.0075625     t=   600119.8
Qu     146563 E=     -405.0075849869 steps=  421 RMS= 0.99938E-03 Markov E=    -405.0076040     t=   600121.0
Qu     146564 E=     -397.8922857433 steps=  508 RMS= 0.87046E-03 Markov E=    -405.0075850     t=   600122.6
Qu     146565 E=     -409.8429237088 steps=  527 RMS= 0.90459E-03 Markov E=    -405.0075850     t=   600124.2
Qu     146566 E=     -409.8429123246 steps=  340 RMS= 0.87166E-03 Markov E=    -409.8429237     t=   600125.1
Qu     146567 E=     -409.8429103082 steps=  414 RMS= 0.99900E-03 Markov E=    -409.8429123     t=   600126.3
Qu     146568 E=     -403.3903076472 steps=  393 RMS= 0.74499E-03 Markov E=    -409.8429103     t=   600127.4
Qu     146569 E=     -399.2291776186 steps=  490 RMS= 0.97983E-03 Markov E=    -409.8429103     t=   600128.9
Qu     146570 E=     -409.0487047413 steps=  845 RMS= 0.99793E-03 Markov E=    -409.8429103     t=   600131.8
Qu     146571 E=     -409.9514623550 steps=  847 RMS= 0.88025E-03 Markov E=    -409.8429103     t=   600134.8
Qu     146572 E=     -409.8428802043 steps=  329 RMS= 0.90788E-03 Markov E=    -409.9514624     t=   600135.6
Qu     146573 E=     -405.0076021702 steps=  511 RMS= 0.84563E-03 Markov E=    -409.8428802     t=   600137.2
Qu     146574 E=     -393.9754081297 steps=  492 RMS= 0.97150E-03 Markov E=    -409.8428802     t=   600138.7
Qu     146575 E=     -409.8429194555 steps=  358 RMS= 0.88710E-03 Markov E=    -409.8428802     t=   600139.6
Qu     146576 E=     -409.8429161861 steps=  351 RMS= 0.98062E-03 Markov E=    -409.8429195     t=   600140.6
Qu     146577 E=     -409.8429511908 steps=  662 RMS= 0.84441E-03 Markov E=    -409.8429162     t=   600142.8
Qu     146578 E=     -395.6936138868 steps=  475 RMS= 0.62267E-03 Markov E=    -409.8429512     t=   600144.2
Qu     146579 E=     2930.4522510219 steps=  857 RMS= 0.99499E-03 Markov E=    -409.8429512     t=   600147.3
Qu     146580 E=     -409.8428997214 steps=  295 RMS= 0.89591E-03 Markov E=    -409.8429512     t=   600148.1
Qu     146581 E=     -409.8429120519 steps=  371 RMS= 0.99102E-03 Markov E=    -409.8428997     t=   600149.1
Qu     146582 E=     -405.0076181003 steps=  344 RMS= 0.78141E-03 Markov E=    -409.8429121     t=   600150.0
Qu     146583 E=     -405.0076217641 steps=  652 RMS= 0.87755E-03 Markov E=    -409.8429121     t=   600152.2
Qu     146584 E=     -396.9720160663 steps=  709 RMS= 0.92590E-03 Markov E=    -409.8429121     t=   600154.5
Qu     146585 E=     -405.2718157870 steps=  599 RMS= 0.84074E-03 Markov E=    -409.8429121     t=   600156.4
Qu     146586 E=     -405.0076169728 steps=  453 RMS= 0.99990E-03 Markov E=    -409.8429121     t=   600157.8
Qu     146587 E=     -399.2291930174 steps=  366 RMS= 0.95277E-03 Markov E=    -409.8429121     t=   600158.7
Qu     146588 E=     -405.2715180109 steps=  509 RMS= 0.92407E-03 Markov E=    -409.8429121     t=   600160.3
Qu     146589 E=     -409.8429305083 steps=  658 RMS= 0.86258E-03 Markov E=    -409.8429121     t=   600162.5
Qu     146590 E=     -409.8429073929 steps=  429 RMS= 0.93641E-03 Markov E=    -409.8429305     t=   600163.8
Qu     146591 E=     -383.6100783046 steps=  548 RMS= 0.83364E-03 Markov E=    -409.8429074     t=   600165.5
Qu     146592 E=     -409.8429046959 steps=  439 RMS= 0.86481E-03 Markov E=    -409.8429074     t=   600166.8
Qu     146593 E=     -399.2292142424 steps=  371 RMS= 0.77661E-03 Markov E=    -409.8429047     t=   600167.7
Qu     146594 E=     -406.7786928606 steps=  404 RMS= 0.98151E-03 Markov E=    -409.8429047     t=   600168.8
Qu     146595 E=     -409.8429033164 steps=  765 RMS= 0.96814E-03 Markov E=    -409.8429047     t=   600171.6
Qu     146596 E=     -401.6771383032 steps=  653 RMS= 0.85922E-03 Markov E=    -409.8429033     t=   600173.8
Qu     146597 E=     -391.6667061163 steps=  362 RMS= 0.81297E-03 Markov E=    -409.8429033     t=   600174.7
Qu     146598 E=     -405.2715378946 steps=  484 RMS= 0.91452E-03 Markov E=    -409.8429033     t=   600176.1
Qu     146599 E=     -404.0145599258 steps=  492 RMS= 0.99833E-03 Markov E=    -409.8429033     t=   600177.6
Qu     146600 E=     -399.7265398102 steps=  390 RMS= 0.93198E-03 Markov E=    -409.8429033     t=   600178.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     146601 E=     -405.0076147129 steps=  605 RMS= 0.97010E-03 Markov E=    -409.8429033     t=   600180.8
Qu     146602 E=     -391.6278107401 steps=  552 RMS= 0.94989E-03 Markov E=    -409.8429033     t=   600182.5
Qu     146603 E=     -409.8429117882 steps=  416 RMS= 0.94784E-03 Markov E=    -409.8429033     t=   600183.7
Qu     146604 E=     -409.8429150467 steps=  717 RMS= 0.94058E-03 Markov E=    -409.8429118     t=   600186.2
Qu     146605 E=     -409.8428950173 steps=  426 RMS= 0.94846E-03 Markov E=    -409.8429150     t=   600187.5
Qu     146606 E=     -409.8429103955 steps=  385 RMS= 0.99034E-03 Markov E=    -409.8428950     t=   600188.5
Qu     146607 E=     -409.8428978472 steps=  454 RMS= 0.77285E-03 Markov E=    -409.8429104     t=   600189.9
Qu     146608 E=     -409.8429143934 steps=  394 RMS= 0.85063E-03 Markov E=    -409.8428978     t=   600190.9
Qu     146609 E=     -395.1131925735 steps=  793 RMS= 0.94382E-03 Markov E=    -409.8429144     t=   600193.7
Qu     146610 E=     -409.8429129199 steps=  437 RMS= 0.99076E-03 Markov E=    -409.8429144     t=   600195.0
Qu     146611 E=     -409.8429018372 steps=  367 RMS= 0.93180E-03 Markov E=    -409.8429129     t=   600196.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146612  did not converge
Qu     146612 E=     -393.9584471035 steps=  993 RMS= 0.58066E-01 Markov E=    -409.8429018     t=   600199.8
Qu     146613 E=     -409.8429053206 steps=  336 RMS= 0.97980E-03 Markov E=    -409.8429018     t=   600200.6
Qu     146614 E=     -409.8428938714 steps=  325 RMS= 0.87985E-03 Markov E=    -409.8429053     t=   600201.5
Qu     146615 E=     -402.6356747960 steps=  367 RMS= 0.97545E-03 Markov E=    -409.8428939     t=   600202.5
Qu     146616 E=     -405.0029127652 steps=  601 RMS= 0.91690E-03 Markov E=    -409.8428939     t=   600204.4
Qu     146617 E=     -409.8625817132 steps=  687 RMS= 0.89370E-03 Markov E=    -409.8428939     t=   600206.7
Qu     146618 E=     -405.0076196565 steps=  436 RMS= 0.65819E-03 Markov E=    -409.8625817     t=   600208.0
Qu     146619 E=     -409.8428967781 steps=  321 RMS= 0.92897E-03 Markov E=    -409.8625817     t=   600208.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146620  did not converge
Qu     146620 E=     -392.4474087708 steps=  990 RMS= 0.10760E-02 Markov E=    -409.8428968     t=   600212.5
Qu     146621 E=     -399.9011412250 steps=  505 RMS= 0.99169E-03 Markov E=    -409.8428968     t=   600214.1
Qu     146622 E=     -409.8429088219 steps=  353 RMS= 0.95858E-03 Markov E=    -409.8428968     t=   600215.0
Qu     146623 E=     -405.0130299169 steps=  741 RMS= 0.75766E-03 Markov E=    -409.8429088     t=   600217.6
Qu     146624 E=     -409.8429085192 steps=  324 RMS= 0.96321E-03 Markov E=    -409.8429088     t=   600218.4
Qu     146625 E=     -399.7265351428 steps=  383 RMS= 0.75652E-03 Markov E=    -409.8429085     t=   600219.4
Qu     146626 E=     -396.2946784990 steps=  619 RMS= 0.51465E-03 Markov E=    -409.8429085     t=   600221.5
Qu     146627 E=     -388.5376295161 steps=  515 RMS= 0.77035E-03 Markov E=    -409.8429085     t=   600223.1
Qu     146628 E=     -409.8428791904 steps=  307 RMS= 0.78393E-03 Markov E=    -409.8429085     t=   600223.8
Qu     146629 E=     -409.8428989748 steps=  367 RMS= 0.98511E-03 Markov E=    -409.8428792     t=   600224.8
Qu     146630 E=     -405.0075657592 steps=  461 RMS= 0.92520E-03 Markov E=    -409.8428990     t=   600226.2
Qu     146631 E=     -409.8429046277 steps=  338 RMS= 0.92394E-03 Markov E=    -409.8428990     t=   600227.1
Qu     146632 E=     -405.0076104926 steps=  522 RMS= 0.92827E-03 Markov E=    -409.8429046     t=   600228.7
Qu     146633 E=     -386.8952008532 steps=  913 RMS= 0.93875E-03 Markov E=    -409.8429046     t=   600232.0
Qu     146634 E=     -394.6596696810 steps=  729 RMS= 0.63962E-03 Markov E=    -409.8429046     t=   600234.4
Qu     146635 E=     -409.8429106066 steps=  694 RMS= 0.99863E-03 Markov E=    -409.8429046     t=   600236.8
Qu     146636 E=     -409.8428765510 steps=  346 RMS= 0.98962E-03 Markov E=    -409.8429106     t=   600237.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146637  did not converge
Qu     146637 E=   944722.7150353628 steps=  161 RMS=  1040.6     Markov E=    -409.8428766     t=   600239.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle99.591 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     146638 E=     -401.3601662362 steps=  377 RMS= 0.89663E-03 Markov E=    -409.8428766     t=   600240.1
Qu     146639 E=     -407.5447097576 steps=  557 RMS= 0.70227E-03 Markov E=    -409.8428766     t=   600241.9
Qu     146640 E=     -401.6773410029 steps=  683 RMS= 0.97942E-03 Markov E=    -409.8428766     t=   600244.2
Qu     146641 E=     -397.6026594635 steps=  655 RMS= 0.93192E-03 Markov E=    -409.8428766     t=   600246.4
Qu     146642 E=     -398.0213092654 steps=  469 RMS= 0.94051E-03 Markov E=    -409.8428766     t=   600247.8
Qu     146643 E=     -402.4251060535 steps=  467 RMS= 0.98211E-03 Markov E=    -409.8428766     t=   600249.2
Qu     146644 E=     -397.9613411726 steps= 1042 RMS= 0.85956E-03 Markov E=    -409.8428766     t=   600253.2
Qu     146645 E=     -380.7475861650 steps=  832 RMS= 0.77000E-03 Markov E=    -409.8428766     t=   600256.1
Qu     146646 E=     -405.0076203617 steps=  476 RMS= 0.72651E-03 Markov E=    -409.8428766     t=   600257.5
Qu     146647 E=     -409.8429245045 steps=  371 RMS= 0.73507E-03 Markov E=    -409.8428766     t=   600258.5
Qu     146648 E=     -405.0076008641 steps=  352 RMS= 0.99679E-03 Markov E=    -409.8429245     t=   600259.5
Qu     146649 E=     -409.8428792874 steps=  381 RMS= 0.88466E-03 Markov E=    -409.8429245     t=   600260.5
Qu     146650 E=     -405.0076086404 steps=  367 RMS= 0.88559E-03 Markov E=    -409.8428793     t=   600261.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     146651 E=     -386.2022687325 steps=  613 RMS= 0.93699E-03 Markov E=    -409.8428793     t=   600263.5
Qu     146652 E=     -405.2715352886 steps=  414 RMS= 0.86896E-03 Markov E=    -409.8428793     t=   600264.7
Qu     146653 E=     -405.0075805541 steps=  423 RMS= 0.91388E-03 Markov E=    -409.8428793     t=   600265.9
Qu     146654 E=     -409.8429252615 steps=  515 RMS= 0.98233E-03 Markov E=    -405.0075806     t=   600267.5
Qu     146655 E=     6792.9981133045 steps=  951 RMS= 0.94988E-03 Markov E=    -409.8429253     t=   600271.1
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     146656 E=     -405.1265299362 steps=  645 RMS= 0.93473E-03 Markov E=    -409.8429253     t=   600273.2
Qu     146657 E=     -395.0039418341 steps=  586 RMS= 0.87698E-03 Markov E=    -409.8429253     t=   600275.1
Qu     146658 E=     -409.8428762490 steps=  349 RMS= 0.94227E-03 Markov E=    -409.8429253     t=   600276.0
Qu     146659 E=     -405.2715317866 steps=  491 RMS= 0.93092E-03 Markov E=    -409.8428762     t=   600277.5
Qu     146660 E=     -405.0075918752 steps=  417 RMS= 0.98223E-03 Markov E=    -409.8428762     t=   600278.7
Qu     146661 E=     -388.8207477412 steps=  930 RMS= 0.84022E-03 Markov E=    -409.8428762     t=   600282.0
Qu     146662 E=     -406.4297236354 steps=  402 RMS= 0.81183E-03 Markov E=    -409.8428762     t=   600283.2
Qu     146663 E=     -392.9212837789 steps=  672 RMS= 0.94680E-03 Markov E=    -409.8428762     t=   600285.5
Qu     146664 E=     -405.0077085300 steps=  678 RMS= 0.87013E-03 Markov E=    -409.8428762     t=   600287.7
Qu     146665 E=     -405.0076012230 steps=  619 RMS= 0.91193E-03 Markov E=    -409.8428762     t=   600289.8
Qu     146666 E=     -382.5811423323 steps=  401 RMS= 0.80875E-03 Markov E=    -409.8428762     t=   600290.9
Qu     146667 E=     -410.6810511171 steps=  463 RMS= 0.98957E-03 Markov E=    -409.8428762     t=   600292.3
Qu     146668 E=     -387.1150597859 steps=  591 RMS= 0.84807E-03 Markov E=    -410.6810511     t=   600294.2
Qu     146669 E=     -389.7024495380 steps=  507 RMS= 0.88322E-03 Markov E=    -410.6810511     t=   600295.7
Qu     146670 E=     -410.6810518443 steps=  359 RMS= 0.96745E-03 Markov E=    -410.6810511     t=   600296.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146671  did not converge
Qu     146671 E=  1743079.5379945360 steps= 9565 RMS= 0.80679E-01 Markov E=    -410.6810518     t=   600339.6
Qu     146672 E=     -410.6810583990 steps=  353 RMS= 0.84723E-03 Markov E=    -410.6810518     t=   600340.5
Qu     146673 E=     -401.8805548588 steps=  477 RMS= 0.95648E-03 Markov E=    -410.6810584     t=   600342.0
Qu     146674 E=     -410.6810522454 steps=  370 RMS= 0.80115E-03 Markov E=    -410.6810584     t=   600343.0
Qu     146675 E=     -410.6810541287 steps=  364 RMS= 0.98872E-03 Markov E=    -410.6810522     t=   600344.0
Qu     146676 E=     2105.1173642920 steps=  618 RMS= 0.77059E-03 Markov E=    -410.6810541     t=   600346.0
Qu     146677 E=     -410.6810310245 steps=  330 RMS= 0.99784E-03 Markov E=    -410.6810541     t=   600346.9
Qu     146678 E=     -410.6810705534 steps=  942 RMS= 0.99502E-03 Markov E=    -410.6810310     t=   600350.4
Qu     146679 E=     -391.5212361398 steps=  643 RMS= 0.85416E-03 Markov E=    -410.6810706     t=   600352.5
Qu     146680 E=     -405.8412649621 steps=  524 RMS= 0.88166E-03 Markov E=    -410.6810706     t=   600354.2
Qu     146681 E=     -410.6810594690 steps=  351 RMS= 0.95474E-03 Markov E=    -410.6810706     t=   600355.1
Qu     146682 E=     -388.5759958039 steps=  669 RMS= 0.98393E-03 Markov E=    -410.6810595     t=   600357.3
Qu     146683 E=     -379.4694260909 steps=  786 RMS= 0.98451E-03 Markov E=    -410.6810595     t=   600360.1
Qu     146684 E=     -381.9401760135 steps=  599 RMS= 0.61869E-03 Markov E=    -410.6810595     t=   600362.1
Qu     146685 E=     -400.0513652615 steps=  411 RMS= 0.81328E-03 Markov E=    -410.6810595     t=   600363.2
Qu     146686 E=     -405.8412796924 steps=  631 RMS= 0.93344E-03 Markov E=    -410.6810595     t=   600365.4
Qu     146687 E=     -400.5423040365 steps=  362 RMS= 0.80658E-03 Markov E=    -410.6810595     t=   600366.3
Qu     146688 E=     -406.0749713174 steps=  827 RMS= 0.96195E-03 Markov E=    -410.6810595     t=   600369.2
Qu     146689 E=     -410.6810602833 steps=  445 RMS= 0.97530E-03 Markov E=    -410.6810595     t=   600370.5
Qu     146690 E=     -402.5318686809 steps=  513 RMS= 0.90863E-03 Markov E=    -410.6810603     t=   600372.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146691  did not converge
Qu     146691 E=     -385.2659164730 steps=  982 RMS= 0.55859E+07 Markov E=    -410.6810603     t=   600375.5
Qu     146692 E=     -393.7025202414 steps=  659 RMS= 0.81460E-03 Markov E=    -410.6810603     t=   600377.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146693  did not converge
Qu     146693 E=   418588.0500869115 steps= 5640 RMS= 0.38130E-02 Markov E=    -410.6810603     t=   600402.6
Qu     146694 E=     -398.7685790495 steps=  674 RMS= 0.94069E-03 Markov E=    -410.6810603     t=   600404.8
Qu     146695 E=     -406.0993830754 steps=  512 RMS= 0.73942E-03 Markov E=    -410.6810603     t=   600406.4
Qu     146696 E=     -387.6137096935 steps=  821 RMS= 0.97203E-03 Markov E=    -410.6810603     t=   600409.3
Qu     146697 E=     -408.0308164447 steps=  325 RMS= 0.85353E-03 Markov E=    -410.6810603     t=   600410.2
Qu     146698 E=     -391.2190659336 steps= 1034 RMS= 0.83167E-03 Markov E=    -408.0308164     t=   600413.9
Qu     146699 E=     -388.4141404186 steps=  620 RMS= 0.88500E-03 Markov E=    -408.0308164     t=   600415.9
Qu     146700 E=     -394.8741075558 steps=  521 RMS= 0.82282E-03 Markov E=    -408.0308164     t=   600417.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     146701 E=     -408.0307948815 steps=  355 RMS= 0.99124E-03 Markov E=    -408.0308164     t=   600418.5
Qu     146702 E=     -408.0307944801 steps=  270 RMS= 0.89982E-03 Markov E=    -408.0307949     t=   600419.1
Qu     146703 E=     -408.0308067907 steps=  323 RMS= 0.78363E-03 Markov E=    -408.0307945     t=   600420.0
Qu     146704 E=     -400.6827790447 steps=  506 RMS= 0.87232E-03 Markov E=    -408.0308068     t=   600421.5
Qu     146705 E=     -408.0307752127 steps=  309 RMS= 0.95336E-03 Markov E=    -408.0308068     t=   600422.3
Qu     146706 E=     -408.0308066019 steps=  354 RMS= 0.97089E-03 Markov E=    -408.0307752     t=   600423.3
Qu     146707 E=     -393.1364225231 steps=  591 RMS= 0.81621E-03 Markov E=    -408.0308066     t=   600425.2
Qu     146708 E=     -408.0308193250 steps=  330 RMS= 0.80471E-03 Markov E=    -408.0308066     t=   600426.1
Qu     146709 E=     -398.8261657661 steps=  475 RMS= 0.97275E-03 Markov E=    -408.0308193     t=   600427.5
Qu     146710 E=     -408.0307950969 steps=  447 RMS= 0.85735E-03 Markov E=    -408.0308193     t=   600428.8
Qu     146711 E=     -398.0920135276 steps=  633 RMS= 0.97405E-03 Markov E=    -408.0307951     t=   600431.0
Qu     146712 E=     -408.0308033958 steps=  388 RMS= 0.93742E-03 Markov E=    -408.0307951     t=   600432.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146713  did not converge
Qu     146713 E=   557869.0861331049 steps= 3506 RMS= 0.52524E-02 Markov E=    -408.0308034     t=   600447.6
WARNING - Quench  146714  did not converge
Qu     146714 E=  1644854.6912230870 steps=10000 RMS= 0.16935     Markov E=    -408.0308034     t=   600492.6
Qu     146715 E=     -399.8529093956 steps=  464 RMS= 0.91096E-03 Markov E=    -408.0308034     t=   600494.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146716  did not converge
Qu     146716 E=   161263.7142828419 steps=  346 RMS=  327.56     Markov E=    -408.0308034     t=   600495.7
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     146717 E=     -408.0308274071 steps=  394 RMS= 0.55128E-03 Markov E=    -408.0308034     t=   600496.8
Qu     146718 E=     -401.2658723687 steps=  710 RMS= 0.98184E-03 Markov E=    -408.0308274     t=   600499.2
Qu     146719 E=     -404.6773999824 steps=  503 RMS= 0.99952E-03 Markov E=    -408.0308274     t=   600500.7
Qu     146720 E=     -400.6828057901 steps=  566 RMS= 0.98243E-03 Markov E=    -408.0308274     t=   600502.5
Qu     146721 E=     -408.0307746532 steps=  344 RMS= 0.97727E-03 Markov E=    -408.0308274     t=   600503.4
Qu     146722 E=     -399.9919700740 steps=  390 RMS= 0.96905E-03 Markov E=    -408.0307747     t=   600504.5
Qu     146723 E=     -400.7921579711 steps=  388 RMS= 0.83473E-03 Markov E=    -408.0307747     t=   600505.6
Qu     146724 E=     -400.7154397268 steps=  607 RMS= 0.79681E-03 Markov E=    -408.0307747     t=   600507.6
Qu     146725 E=     -392.7472494282 steps=  475 RMS= 0.96628E-03 Markov E=    -408.0307747     t=   600509.0
Qu     146726 E=     -400.7153971768 steps=  495 RMS= 0.83854E-03 Markov E=    -408.0307747     t=   600510.5
Qu     146727 E=     -404.5129086995 steps=  454 RMS= 0.79083E-03 Markov E=    -408.0307747     t=   600511.8
Qu     146728 E=     -379.3689970182 steps=  806 RMS= 0.82153E-03 Markov E=    -404.5129087     t=   600514.6
Qu     146729 E=     -404.5128924422 steps=  321 RMS= 0.76189E-03 Markov E=    -404.5129087     t=   600515.5
Qu     146730 E=     -404.5128932024 steps=  346 RMS= 0.94441E-03 Markov E=    -404.5128924     t=   600516.4
Qu     146731 E=     -399.9552420899 steps=  471 RMS= 0.95399E-03 Markov E=    -404.5128932     t=   600517.8
Qu     146732 E=     -392.0612983092 steps=  621 RMS= 0.97705E-03 Markov E=    -404.5128932     t=   600519.9
Qu     146733 E=     -404.5129059701 steps=  310 RMS= 0.89051E-03 Markov E=    -404.5128932     t=   600520.7
Qu     146734 E=     -404.5129075880 steps=  282 RMS= 0.80350E-03 Markov E=    -404.5129060     t=   600521.4
Qu     146735 E=     -386.0739784728 steps=  840 RMS= 0.76985E-03 Markov E=    -404.5129076     t=   600524.3
Qu     146736 E=     -389.3094017283 steps=  858 RMS= 0.96017E-03 Markov E=    -404.5129076     t=   600527.4
Qu     146737 E=     -385.7117281224 steps=  644 RMS= 0.82936E-03 Markov E=    -404.5129076     t=   600529.5
Qu     146738 E=     -400.6970461246 steps=  435 RMS= 0.88028E-03 Markov E=    -404.5129076     t=   600530.8
Qu     146739 E=     -397.5135654457 steps=  484 RMS= 0.87172E-03 Markov E=    -400.6970461     t=   600532.3
Qu     146740 E=     -400.4745717956 steps=  786 RMS= 0.74356E-03 Markov E=    -400.6970461     t=   600535.0
Qu     146741 E=     -401.1269467059 steps=  547 RMS= 0.97589E-03 Markov E=    -400.4745718     t=   600536.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146742  did not converge
Qu     146742 E=  1005393.4641194330 steps=  300 RMS=  150.01     Markov E=    -401.1269467     t=   600538.2
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     146743 E=     -393.7255814717 steps=  744 RMS= 0.86829E-03 Markov E=    -401.1269467     t=   600540.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146744  did not converge
Qu     146744 E=     -390.9109724144 steps=  994 RMS= 0.11468E+06 Markov E=    -401.1269467     t=   600544.3
Qu     146745 E=     -400.5556769954 steps=  431 RMS= 0.90419E-03 Markov E=    -401.1269467     t=   600545.6
Qu     146746 E=     -400.5555321662 steps=  765 RMS= 0.73072E-03 Markov E=    -400.5556770     t=   600548.3
Qu     146747 E=     -400.5556644166 steps=  440 RMS= 0.99729E-03 Markov E=    -400.5555322     t=   600549.6
Qu     146748 E=     -400.5556736579 steps=  462 RMS= 0.77856E-03 Markov E=    -400.5556644     t=   600550.9
Qu     146749 E=     -388.0748267166 steps=  706 RMS= 0.82254E-03 Markov E=    -400.5556737     t=   600553.3
Qu     146750 E=     -400.5477709148 steps=  500 RMS= 0.96973E-03 Markov E=    -400.5556737     t=   600554.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     146751 E=     -396.7553984646 steps=  368 RMS= 0.89286E-03 Markov E=    -400.5477709     t=   600555.8
Qu     146752 E=     -400.5477745902 steps=  349 RMS= 0.76410E-03 Markov E=    -400.5477709     t=   600556.8
Qu     146753 E=     -384.8877287249 steps=  740 RMS= 0.81806E-03 Markov E=    -400.5477746     t=   600559.4
Qu     146754 E=     -400.5556983329 steps=  584 RMS= 0.82748E-03 Markov E=    -400.5477746     t=   600561.3
Qu     146755 E=     -400.5556721785 steps=  367 RMS= 0.97687E-03 Markov E=    -400.5556983     t=   600562.3
Qu     146756 E=     -395.2679060738 steps=  494 RMS= 0.87387E-03 Markov E=    -400.5556722     t=   600563.8
Qu     146757 E=     -400.5556879444 steps=  638 RMS= 0.83608E-03 Markov E=    -400.5556722     t=   600565.9
Qu     146758 E=     -398.4272587666 steps=  703 RMS= 0.90215E-03 Markov E=    -400.5556879     t=   600568.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146759  did not converge
Qu     146759 E=   557877.4686484856 steps= 5623 RMS= 0.17750E-01 Markov E=    -400.5556879     t=   600593.9
Qu     146760 E=     -398.6376191427 steps=  508 RMS= 0.88451E-03 Markov E=    -400.5556879     t=   600595.5
Qu     146761 E=     -400.5556794185 steps=  446 RMS= 0.98343E-03 Markov E=    -400.5556879     t=   600596.8
Qu     146762 E=     -396.7553915052 steps=  408 RMS= 0.83790E-03 Markov E=    -400.5556794     t=   600598.0
Qu     146763 E=     -393.8742558764 steps=  909 RMS= 0.78921E-03 Markov E=    -400.5556794     t=   600601.4
Qu     146764 E=     -400.5556848632 steps=  510 RMS= 0.93954E-03 Markov E=    -400.5556794     t=   600602.9
Qu     146765 E=     -400.5556971787 steps=  531 RMS= 0.98065E-03 Markov E=    -400.5556849     t=   600604.6
Qu     146766 E=     -392.3629135005 steps=  762 RMS= 0.80287E-03 Markov E=    -400.5556972     t=   600607.3
WARNING - Quench  146767  did not converge
Qu     146767 E=   971913.8094017357 steps=10000 RMS= 0.14514     Markov E=    -400.5556972     t=   600652.5
Qu     146768 E=     -404.1316541504 steps=  728 RMS= 0.86844E-03 Markov E=    -400.5556972     t=   600655.0
Qu     146769 E=     -398.8158399227 steps=  597 RMS= 0.98092E-03 Markov E=    -404.1316542     t=   600657.0
Qu     146770 E=     -390.7016762243 steps=  661 RMS= 0.89500E-03 Markov E=    -404.1316542     t=   600659.2
Qu     146771 E=     -390.5672186810 steps=  530 RMS= 0.96484E-03 Markov E=    -404.1316542     t=   600660.9
Qu     146772 E=     -399.7873311038 steps=  449 RMS= 0.92732E-03 Markov E=    -404.1316542     t=   600662.2
Qu     146773 E=     -398.9689111744 steps=  753 RMS= 0.85666E-03 Markov E=    -404.1316542     t=   600664.9
Qu     146774 E=     -404.1453777558 steps=  522 RMS= 0.94757E-03 Markov E=    -404.1316542     t=   600666.5
Qu     146775 E=     -395.1081514843 steps=  472 RMS= 0.96515E-03 Markov E=    -404.1453778     t=   600667.9
Qu     146776 E=     -398.8158469604 steps=  454 RMS= 0.93170E-03 Markov E=    -404.1453778     t=   600669.2
Qu     146777 E=     -404.1453431425 steps=  490 RMS= 0.94707E-03 Markov E=    -404.1453778     t=   600670.7
Qu     146778 E=     -397.9450165868 steps=  967 RMS= 0.84456E-03 Markov E=    -404.1453431     t=   600674.3
Qu     146779 E=     -404.1453430275 steps=  402 RMS= 0.89038E-03 Markov E=    -404.1453431     t=   600675.4
Qu     146780 E=     -398.4387067934 steps=  820 RMS= 0.72092E-03 Markov E=    -404.1453430     t=   600678.3
Qu     146781 E=     -376.1941477977 steps=  466 RMS= 0.88612E-03 Markov E=    -404.1453430     t=   600679.7
Qu     146782 E=     -392.2529601506 steps=  486 RMS= 0.89956E-03 Markov E=    -404.1453430     t=   600681.2
Qu     146783 E=     -398.8158203362 steps=  424 RMS= 0.98582E-03 Markov E=    -404.1453430     t=   600682.4
Qu     146784 E=     -404.1453417019 steps=  368 RMS= 0.99820E-03 Markov E=    -404.1453430     t=   600683.4
Qu     146785 E=   148761.0627368689 steps= 3782 RMS= 0.95211E-03 Markov E=    -404.1453417     t=   600699.3
Qu     146786 E=     -396.9433800303 steps=  503 RMS= 0.95378E-03 Markov E=    -404.1453417     t=   600700.9
Qu     146787 E=     -388.7101715140 steps=  559 RMS= 0.86757E-03 Markov E=    -404.1453417     t=   600702.6
Qu     146788 E=     -404.1453505141 steps=  438 RMS= 0.88897E-03 Markov E=    -404.1453417     t=   600703.9
WARNING - Quench  146789  did not converge
Qu     146789 E=  1644856.7732083410 steps=10000 RMS= 0.28257     Markov E=    -404.1453505     t=   600749.2
Qu     146790 E=     -393.5720608116 steps=  654 RMS= 0.95781E-03 Markov E=    -404.1453505     t=   600751.4
Qu     146791 E=     -404.1453566155 steps=  340 RMS= 0.96253E-03 Markov E=    -404.1453505     t=   600752.3
Qu     146792 E=     -388.7099867370 steps=  584 RMS= 0.82828E-03 Markov E=    -404.1453566     t=   600754.1
Qu     146793 E=     -383.5647586550 steps=  542 RMS= 0.95410E-03 Markov E=    -404.1453566     t=   600755.9
Qu     146794 E=     -401.0604275898 steps=  510 RMS= 0.96623E-03 Markov E=    -404.1453566     t=   600757.4
Qu     146795 E=     -392.1969062669 steps=  558 RMS= 0.97677E-03 Markov E=    -404.1453566     t=   600759.2
Qu     146796 E=     -390.2229758900 steps=  480 RMS= 0.90616E-03 Markov E=    -404.1453566     t=   600760.6
Qu     146797 E=     -398.8158169157 steps=  417 RMS= 0.91495E-03 Markov E=    -404.1453566     t=   600761.8
Qu     146798 E=     -398.8158169157 steps=  413 RMS= 0.95451E-03 Markov E=    -404.1453566     t=   600763.0
Qu     146799 E=     3270.6869089219 steps= 1020 RMS= 0.88606E-03 Markov E=    -404.1453566     t=   600766.7
Qu     146800 E=     -398.8158396110 steps=  444 RMS= 0.78862E-03 Markov E=    -404.1453566     t=   600768.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     146801 E=     -381.5871893345 steps=  487 RMS= 0.91205E-03 Markov E=    -404.1453566     t=   600769.5
Qu     146802 E=     -404.1453273338 steps=  444 RMS= 0.94868E-03 Markov E=    -404.1453566     t=   600770.8
Qu     146803 E=     -401.5376162637 steps=  547 RMS= 0.99811E-03 Markov E=    -404.1453273     t=   600772.6
Qu     146804 E=     2103.2955695004 steps=  503 RMS= 0.92251E-03 Markov E=    -404.1453273     t=   600774.1
Qu     146805 E=     -404.1453569891 steps=  335 RMS= 0.80305E-03 Markov E=    -404.1453273     t=   600775.0
Qu     146806 E=     -404.1490068399 steps=  480 RMS= 0.87514E-03 Markov E=    -404.1453570     t=   600776.4
Qu     146807 E=     -398.3710758338 steps=  580 RMS= 0.94522E-03 Markov E=    -404.1490068     t=   600778.3
Qu     146808 E=     -398.3883958216 steps=  794 RMS= 0.57665E-03 Markov E=    -398.3710758     t=   600781.0
Qu     146809 E=     -398.3710906826 steps=  347 RMS= 0.92454E-03 Markov E=    -398.3883958     t=   600782.0
Qu     146810 E=     -398.8158318474 steps=  443 RMS= 0.94233E-03 Markov E=    -398.3710907     t=   600783.2
Qu     146811 E=     -400.7051138495 steps=  482 RMS= 0.93171E-03 Markov E=    -398.8158318     t=   600784.7
Qu     146812 E=     -393.3894798473 steps=  864 RMS= 0.59087E-03 Markov E=    -400.7051138     t=   600787.8
Qu     146813 E=     -398.9689141462 steps=  522 RMS= 0.99822E-03 Markov E=    -400.7051138     t=   600789.5
Qu     146814 E=     -384.3287125375 steps=  638 RMS= 0.99466E-03 Markov E=    -400.7051138     t=   600791.6
Qu     146815 E=     -393.3860602624 steps=  459 RMS= 0.99027E-03 Markov E=    -400.7051138     t=   600792.9
Qu     146816 E=     -404.1454748268 steps=  539 RMS= 0.84029E-03 Markov E=    -400.7051138     t=   600794.6
Qu     146817 E=     -404.1453480434 steps=  362 RMS= 0.97327E-03 Markov E=    -404.1454748     t=   600795.5
Qu     146818 E=     -398.8158548312 steps=  502 RMS= 0.89989E-03 Markov E=    -404.1453480     t=   600797.1
Qu     146819 E=     -401.7665798650 steps=  412 RMS= 0.60813E-03 Markov E=    -404.1453480     t=   600798.2
Qu     146820 E=     -398.9074234493 steps=  571 RMS= 0.89386E-03 Markov E=    -401.7665799     t=   600800.1
Qu     146821 E=     -396.3220705915 steps=  545 RMS= 0.78276E-03 Markov E=    -401.7665799     t=   600801.8
Qu     146822 E=     -401.7665443417 steps=  345 RMS= 0.87793E-03 Markov E=    -401.7665799     t=   600802.7
Qu     146823 E=     -396.3219331727 steps=  674 RMS= 0.66808E-03 Markov E=    -401.7665443     t=   600805.0
Qu     146824 E=     -397.2474679052 steps=  669 RMS= 0.95765E-03 Markov E=    -401.7665443     t=   600807.3
Qu     146825 E=     -401.7665082565 steps=  339 RMS= 0.90666E-03 Markov E=    -401.7665443     t=   600808.2
Qu     146826 E=     -387.0876831847 steps=  977 RMS= 0.80230E-03 Markov E=    -401.7665083     t=   600811.8
Qu     146827 E=     -400.9832807875 steps=  420 RMS= 0.99604E-03 Markov E=    -401.7665083     t=   600813.0
Qu     146828 E=     -403.2497846367 steps=  808 RMS= 0.66962E-03 Markov E=    -401.7665083     t=   600816.0
Qu     146829 E=     3320.4955514696 steps=  961 RMS= 0.54382E-03 Markov E=    -403.2497846     t=   600819.5
Qu     146830 E=     -396.2856500168 steps=  579 RMS= 0.95403E-03 Markov E=    -403.2497846     t=   600821.4
Qu     146831 E=     -402.3601437619 steps=  408 RMS= 0.93587E-03 Markov E=    -403.2497846     t=   600822.6
Qu     146832 E=     -397.2121970516 steps=  731 RMS= 0.87341E-03 Markov E=    -403.2497846     t=   600825.1
Qu     146833 E=     -403.3679615461 steps=  403 RMS= 0.99658E-03 Markov E=    -403.2497846     t=   600826.3
Qu     146834 E=     -391.9656550364 steps=  851 RMS= 0.77159E-03 Markov E=    -403.3679615     t=   600829.3
Qu     146835 E=     -400.6777227874 steps=  538 RMS= 0.96201E-03 Markov E=    -403.3679615     t=   600831.1
Qu     146836 E=     -401.0569660794 steps=  527 RMS= 0.86344E-03 Markov E=    -400.6777228     t=   600832.7
Qu     146837 E=     -393.6210380359 steps=  634 RMS= 0.74109E-03 Markov E=    -401.0569661     t=   600834.8
Qu     146838 E=     -392.2040965794 steps=  750 RMS= 0.82037E-03 Markov E=    -401.0569661     t=   600837.4
Qu     146839 E=     -401.0893009380 steps=  821 RMS= 0.77240E-03 Markov E=    -401.0569661     t=   600840.4
Qu     146840 E=     -385.2240677296 steps=  491 RMS= 0.94495E-03 Markov E=    -401.0893009     t=   600841.9
Qu     146841 E=     -384.0300817143 steps=  671 RMS= 0.95951E-03 Markov E=    -401.0893009     t=   600844.0
Qu     146842 E=     -401.0569441499 steps=  352 RMS= 0.93976E-03 Markov E=    -401.0893009     t=   600845.0
Qu     146843 E=     -396.7101107861 steps=  408 RMS= 0.81235E-03 Markov E=    -401.0569441     t=   600846.1
Qu     146844 E=     -392.2040959072 steps=  842 RMS= 0.83721E-03 Markov E=    -401.0569441     t=   600849.1
WARNING - Quench  146845  did not converge
Qu     146845 E=  1454351.9406020690 steps=10000 RMS=  2.1519     Markov E=    -401.0569441     t=   600894.3
Qu     146846 E=     -401.0569405133 steps=  432 RMS= 0.92604E-03 Markov E=    -401.0569441     t=   600895.6
Qu     146847 E=     -396.2529380586 steps=  448 RMS= 0.76285E-03 Markov E=    -401.0569405     t=   600896.9
Qu     146848 E=     -401.0722127722 steps=  360 RMS= 0.98003E-03 Markov E=    -401.0569405     t=   600897.9
Qu     146849 E=     -401.0722644612 steps=  350 RMS= 0.89564E-03 Markov E=    -401.0722128     t=   600898.8
Qu     146850 E=     -401.0569669960 steps=  484 RMS= 0.85730E-03 Markov E=    -401.0722645     t=   600900.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     146851 E=     -381.3587986185 steps=  897 RMS= 0.74956E-03 Markov E=    -401.0569670     t=   600903.4
Qu     146852 E=     -381.4956655246 steps=  624 RMS= 0.80834E-03 Markov E=    -401.0569670     t=   600905.5
Qu     146853 E=     -393.0874847744 steps=  444 RMS= 0.86053E-03 Markov E=    -401.0569670     t=   600906.7
Qu     146854 E=     -396.2529372948 steps=  464 RMS= 0.94084E-03 Markov E=    -401.0569670     t=   600908.1
Qu     146855 E=     -395.6787472332 steps=  572 RMS= 0.94722E-03 Markov E=    -401.0569670     t=   600910.0
Qu     146856 E=     -400.9926339532 steps=  734 RMS= 0.83081E-03 Markov E=    -401.0569670     t=   600912.5
Qu     146857 E=     -401.0569485864 steps=  377 RMS= 0.90995E-03 Markov E=    -400.9926340     t=   600913.5
Qu     146858 E=     -377.6185273671 steps=  886 RMS= 0.81518E-03 Markov E=    -401.0569486     t=   600916.7
Qu     146859 E=     -401.0565448220 steps=  664 RMS= 0.73673E-03 Markov E=    -401.0569486     t=   600918.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146860  did not converge
Qu     146860 E=  1644850.8018234400 steps= 7179 RMS= 0.58956E-01 Markov E=    -401.0565448     t=   600951.3
Qu     146861 E=     -401.0569552634 steps=  477 RMS= 0.82443E-03 Markov E=    -401.0565448     t=   600952.7
Qu     146862 E=     -393.6705039845 steps=  699 RMS= 0.86470E-03 Markov E=    -401.0569553     t=   600955.1
Qu     146863 E=     -400.6778478513 steps=  623 RMS= 0.96310E-03 Markov E=    -401.0569553     t=   600957.2
Qu     146864 E=     -401.0569354078 steps=  456 RMS= 0.86363E-03 Markov E=    -400.6778479     t=   600958.5
Qu     146865 E=     1575.4295528710 steps=  778 RMS= 0.95534E-03 Markov E=    -401.0569354     t=   600961.3
Qu     146866 E=     -401.0569497166 steps=  489 RMS= 0.87458E-03 Markov E=    -401.0569354     t=   600962.7
Qu     146867 E=     -401.0813346917 steps=  678 RMS= 0.93237E-03 Markov E=    -401.0569497     t=   600965.0
Qu     146868 E=     -392.5256180930 steps=  799 RMS= 0.99841E-03 Markov E=    -401.0813347     t=   600967.8
Qu     146869 E=     -367.3434432693 steps=  821 RMS= 0.86078E-03 Markov E=    -401.0813347     t=   600970.7
Qu     146870 E=     -393.6704879334 steps=  606 RMS= 0.86246E-03 Markov E=    -401.0813347     t=   600972.7
Qu     146871 E=     -390.7043806302 steps=  738 RMS= 0.78886E-03 Markov E=    -401.0813347     t=   600975.4
Qu     146872 E=     -401.1319068304 steps=  671 RMS= 0.94974E-03 Markov E=    -401.0813347     t=   600977.6
Qu     146873 E=     -401.0569108737 steps=  452 RMS= 0.93649E-03 Markov E=    -401.1319068     t=   600978.9
Qu     146874 E=     -393.6245671185 steps=  492 RMS= 0.99496E-03 Markov E=    -401.0569109     t=   600980.4
Qu     146875 E=     -393.2253163073 steps=  811 RMS= 0.89218E-03 Markov E=    -401.0569109     t=   600983.2
Qu     146876 E=     -386.9320912849 steps=  626 RMS= 0.99540E-03 Markov E=    -401.0569109     t=   600985.2
Qu     146877 E=     -386.5026350271 steps=  576 RMS= 0.68021E-03 Markov E=    -401.0569109     t=   600987.1
Qu     146878 E=     -392.2040188655 steps=  870 RMS= 0.57652E-03 Markov E=    -401.0569109     t=   600990.3
Qu     146879 E=     -401.0601211959 steps=  738 RMS= 0.59331E-03 Markov E=    -401.0569109     t=   600992.8
Qu     146880 E=     -395.8469543367 steps=  454 RMS= 0.91043E-03 Markov E=    -401.0601212     t=   600994.2
Qu     146881 E=     -393.6210957736 steps=  510 RMS= 0.97520E-03 Markov E=    -401.0601212     t=   600995.7
Qu     146882 E=     -400.8467892728 steps=  525 RMS= 0.94469E-03 Markov E=    -401.0601212     t=   600997.3
WARNING - Quench  146883  did not converge
Qu     146883 E=  1454358.5060861350 steps=10000 RMS= 0.90336E-01 Markov E=    -400.8467893     t=   601042.6
Qu     146884 E=     -393.3797920669 steps=  727 RMS= 0.75647E-03 Markov E=    -400.8467893     t=   601045.0
Qu     146885 E=     -392.9350167489 steps=  460 RMS= 0.84679E-03 Markov E=    -400.8467893     t=   601046.4
Qu     146886 E=     -385.9247805632 steps=  588 RMS= 0.98698E-03 Markov E=    -400.8467893     t=   601048.3
Qu     146887 E=     2108.2325412553 steps=  549 RMS= 0.99435E-03 Markov E=    -400.8467893     t=   601050.0
Qu     146888 E=     -400.8467731778 steps=  327 RMS= 0.79970E-03 Markov E=    -400.8467893     t=   601050.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146889  did not converge
Qu     146889 E=   557877.6485785813 steps= 6742 RMS= 0.56043E-02 Markov E=    -400.8467732     t=   601081.5
Qu     146890 E=     -400.8467899782 steps=  405 RMS= 0.94669E-03 Markov E=    -400.8467732     t=   601082.6
Qu     146891 E=     -388.5564833309 steps=  752 RMS= 0.78478E-03 Markov E=    -400.8467900     t=   601085.2
Qu     146892 E=     -389.6566240429 steps=  862 RMS= 0.50796E-03 Markov E=    -400.8467900     t=   601088.3
Qu     146893 E=     -386.3112576620 steps=  606 RMS= 0.91797E-03 Markov E=    -400.8467900     t=   601090.3
Qu     146894 E=     -391.9861622331 steps=  741 RMS= 0.78589E-03 Markov E=    -400.8467900     t=   601092.9
Qu     146895 E=     -400.8467892703 steps=  387 RMS= 0.81868E-03 Markov E=    -400.8467900     t=   601093.9
Qu     146896 E=     -383.6064594016 steps=  697 RMS= 0.96632E-03 Markov E=    -400.8467893     t=   601096.3
Qu     146897 E=     -400.8467573424 steps=  343 RMS= 0.98322E-03 Markov E=    -400.8467893     t=   601097.2
Qu     146898 E=     -396.1142044076 steps=  619 RMS= 0.84095E-03 Markov E=    -400.8467573     t=   601099.3
Qu     146899 E=     -399.7861663401 steps=  539 RMS= 0.97745E-03 Markov E=    -400.8467573     t=   601101.0
Qu     146900 E=     -391.9265419913 steps=  649 RMS= 0.85389E-03 Markov E=    -399.7861663     t=   601103.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     146901 E=     -397.3775018942 steps=  904 RMS= 0.94518E-03 Markov E=    -399.7861663     t=   601106.5
Qu     146902 E=     -393.4807060427 steps=  695 RMS= 0.87281E-03 Markov E=    -399.7861663     t=   601108.9
Qu     146903 E=     -393.4319192020 steps=  707 RMS= 0.85005E-03 Markov E=    -399.7861663     t=   601111.3
Qu     146904 E=     -399.7847568397 steps=  338 RMS= 0.96893E-03 Markov E=    -399.7861663     t=   601112.2
Qu     146905 E=     -396.4213100735 steps=  533 RMS= 0.97707E-03 Markov E=    -399.7847568     t=   601113.8
Qu     146906 E=     -389.8763140712 steps=  397 RMS= 0.87698E-03 Markov E=    -399.7847568     t=   601114.9
Qu     146907 E=     -399.7847610827 steps=  391 RMS= 0.79952E-03 Markov E=    -399.7847568     t=   601116.0
Qu     146908 E=     -401.2859182626 steps=  380 RMS= 0.92715E-03 Markov E=    -399.7847611     t=   601117.0
Qu     146909 E=     -396.1142140025 steps=  602 RMS= 0.95809E-03 Markov E=    -401.2859183     t=   601119.0
Qu     146910 E=     -401.8160154926 steps=  386 RMS= 0.90255E-03 Markov E=    -401.2859183     t=   601120.1
Qu     146911 E=     -401.8159968530 steps=  485 RMS= 0.99004E-03 Markov E=    -401.8160155     t=   601121.5
Qu     146912 E=     -401.8159822721 steps=  393 RMS= 0.99296E-03 Markov E=    -401.8159969     t=   601122.6
Qu     146913 E=     -394.0981607349 steps=  575 RMS= 0.83086E-03 Markov E=    -401.8159823     t=   601124.5
Qu     146914 E=     -374.1116283163 steps=  713 RMS= 0.90624E-03 Markov E=    -401.8159823     t=   601126.9
Qu     146915 E=     -391.2088345303 steps=  417 RMS= 0.77249E-03 Markov E=    -401.8159823     t=   601128.1
Qu     146916 E=     -401.8160066413 steps=  323 RMS= 0.87356E-03 Markov E=    -401.8159823     t=   601129.0
Qu     146917 E=     -396.1142452464 steps=  634 RMS= 0.90169E-03 Markov E=    -401.8160066     t=   601131.1
Qu     146918 E=     -396.1187173446 steps=  747 RMS= 0.82390E-03 Markov E=    -401.8160066     t=   601133.7
Qu     146919 E=     -401.8160162380 steps=  467 RMS= 0.65195E-03 Markov E=    -401.8160066     t=   601135.1
Qu     146920 E=     -401.8160053552 steps=  385 RMS= 0.87715E-03 Markov E=    -401.8160162     t=   601136.2
Qu     146921 E=     -396.1142528497 steps=  600 RMS= 0.90989E-03 Markov E=    -401.8160054     t=   601138.1
Qu     146922 E=     -396.4256424347 steps=  583 RMS= 0.97656E-03 Markov E=    -401.8160054     t=   601140.0
Qu     146923 E=     -400.7533196601 steps=  551 RMS= 0.94129E-03 Markov E=    -401.8160054     t=   601141.8
Qu     146924 E=     -374.4138898813 steps=  891 RMS= 0.56051E-03 Markov E=    -401.8160054     t=   601144.7
Qu     146925 E=     -398.8548292175 steps=  622 RMS= 0.98166E-03 Markov E=    -401.8160054     t=   601146.7
Qu     146926 E=     -389.2785447510 steps=  643 RMS= 0.69747E-03 Markov E=    -401.8160054     t=   601148.9
Qu     146927 E=     2101.2227558020 steps=  587 RMS= 0.76591E-03 Markov E=    -401.8160054     t=   601150.8
Qu     146928 E=     -401.8159669593 steps=  366 RMS= 0.98785E-03 Markov E=    -401.8160054     t=   601151.8
Qu     146929 E=     -402.4274559564 steps=  514 RMS= 0.52654E-03 Markov E=    -401.8159670     t=   601153.4
Qu     146930 E=     -382.0179890364 steps=  775 RMS= 0.72097E-03 Markov E=    -402.4274560     t=   601156.1
Qu     146931 E=     -401.8883899953 steps=  609 RMS= 0.63693E-03 Markov E=    -402.4274560     t=   601158.1
Qu     146932 E=     -391.8042368674 steps=  790 RMS= 0.77944E-03 Markov E=    -401.8883900     t=   601160.9
Qu     146933 E=     -400.5239360703 steps=  365 RMS= 0.94637E-03 Markov E=    -401.8883900     t=   601161.9
Qu     146934 E=     -402.0948331934 steps=  473 RMS= 0.92548E-03 Markov E=    -400.5239361     t=   601163.3
Qu     146935 E=     -404.6037890697 steps=  502 RMS= 0.97202E-03 Markov E=    -402.0948332     t=   601164.8
Qu     146936 E=     -394.8764388933 steps=  766 RMS= 0.88765E-03 Markov E=    -404.6037891     t=   601167.5
Qu     146937 E=     -405.9490693323 steps=  383 RMS= 0.96729E-03 Markov E=    -404.6037891     t=   601168.6
Qu     146938 E=     -373.0434223420 steps=  792 RMS= 0.92922E-03 Markov E=    -405.9490693     t=   601171.4
Qu     146939 E=     2087.3001090227 steps=  565 RMS= 0.91882E-03 Markov E=    -405.9490693     t=   601173.2
Qu     146940 E=     -394.0537579817 steps=  600 RMS= 0.98086E-03 Markov E=    -405.9490693     t=   601175.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146941  did not converge
Qu     146941 E=   418145.8681461714 steps= 7582 RMS= 0.82566E-02 Markov E=    -405.9490693     t=   601209.5
Qu     146942 E=     -405.9490778185 steps=  348 RMS= 0.79058E-03 Markov E=    -405.9490693     t=   601210.4
Qu     146943 E=     -388.0795260958 steps=  662 RMS= 0.73593E-03 Markov E=    -405.9490778     t=   601212.6
Qu     146944 E=     -402.6198233296 steps=  461 RMS= 0.84124E-03 Markov E=    -405.9490778     t=   601214.0
Qu     146945 E=     -405.9490502632 steps=  359 RMS= 0.97983E-03 Markov E=    -405.9490778     t=   601214.9
Qu     146946 E=     -381.9417989396 steps=  722 RMS= 0.79229E-03 Markov E=    -405.9490503     t=   601217.5
Qu     146947 E=     -400.6653533169 steps=  403 RMS= 0.98417E-03 Markov E=    -405.9490503     t=   601218.6
Qu     146948 E=     -398.5769853883 steps=  886 RMS= 0.86141E-03 Markov E=    -405.9490503     t=   601221.9
Qu     146949 E=     -391.4518762818 steps=  698 RMS= 0.84177E-03 Markov E=    -405.9490503     t=   601224.3
Qu     146950 E=     -405.9490534937 steps=  414 RMS= 0.91924E-03 Markov E=    -405.9490503     t=   601225.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     146951 E=     -400.7224561860 steps=  529 RMS= 0.99506E-03 Markov E=    -405.9490535     t=   601227.1
Qu     146952 E=     -400.9790980481 steps=  486 RMS= 0.92401E-03 Markov E=    -405.9490535     t=   601228.6
Qu     146953 E=     -398.3061798637 steps=  530 RMS= 0.89919E-03 Markov E=    -400.9790980     t=   601230.2
Qu     146954 E=     -399.7777871047 steps=  462 RMS= 0.84991E-03 Markov E=    -398.3061799     t=   601231.6
Qu     146955 E=     3295.7126844216 steps=  919 RMS= 0.97036E-03 Markov E=    -399.7777871     t=   601235.0
Qu     146956 E=     -397.6841096144 steps=  335 RMS= 0.97976E-03 Markov E=    -399.7777871     t=   601235.9
Qu     146957 E=     -396.0549429209 steps=  608 RMS= 0.88299E-03 Markov E=    -399.7777871     t=   601237.9
Qu     146958 E=     -389.5030425790 steps=  784 RMS= 0.81461E-03 Markov E=    -399.7777871     t=   601240.6
Qu     146959 E=     -399.7777830267 steps=  484 RMS= 0.78917E-03 Markov E=    -399.7777871     t=   601242.1
Qu     146960 E=     -372.7082471009 steps=  554 RMS= 0.93867E-03 Markov E=    -399.7777830     t=   601243.9
Qu     146961 E=     -389.5033890850 steps=  490 RMS= 0.97958E-03 Markov E=    -399.7777830     t=   601245.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146962  did not converge
Qu     146962 E=   418584.2287148327 steps= 5585 RMS= 0.65739E-02 Markov E=    -399.7777830     t=   601270.8
Qu     146963 E=     -387.5323358271 steps=  672 RMS= 0.98052E-03 Markov E=    -399.7777830     t=   601273.1
Qu     146964 E=     -394.4164519703 steps=  824 RMS= 0.99693E-03 Markov E=    -399.7777830     t=   601276.0
WARNING - Quench  146965  did not converge
Qu     146965 E=  1454354.0454040620 steps=10000 RMS=  2.3436     Markov E=    -399.7777830     t=   601321.2
Qu     146966 E=     -397.7937319339 steps=  582 RMS= 0.73587E-03 Markov E=    -399.7777830     t=   601323.1
Qu     146967 E=     -402.4113797836 steps=  402 RMS= 0.98913E-03 Markov E=    -399.7777830     t=   601324.3
Qu     146968 E=     -398.4335403503 steps=  446 RMS= 0.98162E-03 Markov E=    -402.4113798     t=   601325.6
Qu     146969 E=     -401.6233849011 steps=  695 RMS= 0.83295E-03 Markov E=    -402.4113798     t=   601328.0
Qu     146970 E=     -375.6929437346 steps=  828 RMS= 0.88620E-03 Markov E=    -401.6233849     t=   601331.1
Qu     146971 E=     -397.8606903423 steps=  395 RMS= 0.75904E-03 Markov E=    -401.6233849     t=   601332.2
Qu     146972 E=     -396.5552690149 steps=  654 RMS= 0.93682E-03 Markov E=    -397.8606903     t=   601334.4
Qu     146973 E=     -395.6295880686 steps=  386 RMS= 0.87652E-03 Markov E=    -397.8606903     t=   601335.4
Qu     146974 E=     -395.2023919327 steps=  485 RMS= 0.77422E-03 Markov E=    -397.8606903     t=   601336.9
Qu     146975 E=     -397.1819340449 steps=  514 RMS= 0.95654E-03 Markov E=    -397.8606903     t=   601338.4
Qu     146976 E=     -387.0587789751 steps=  844 RMS= 0.99333E-03 Markov E=    -397.1819340     t=   601341.5
Qu     146977 E=     -397.1819180359 steps=  463 RMS= 0.81550E-03 Markov E=    -397.1819340     t=   601342.8
Qu     146978 E=     -385.4354736886 steps=  912 RMS= 0.84116E-03 Markov E=    -397.1819180     t=   601346.0
Qu     146979 E=     -397.1914570945 steps=  565 RMS= 0.98348E-03 Markov E=    -397.1819180     t=   601347.8
Qu     146980 E=     -397.1818856694 steps=  312 RMS= 0.95392E-03 Markov E=    -397.1914571     t=   601348.6
Qu     146981 E=     -396.8763820000 steps=  524 RMS= 0.94580E-03 Markov E=    -397.1818857     t=   601350.2
Qu     146982 E=     -397.1819107312 steps=  409 RMS= 0.64863E-03 Markov E=    -397.1818857     t=   601351.3
Qu     146983 E=     -393.8998687645 steps=  427 RMS= 0.71942E-03 Markov E=    -397.1819107     t=   601352.5
Qu     146984 E=     1573.9679988295 steps=  952 RMS= 0.92153E-03 Markov E=    -397.1819107     t=   601356.0
Qu     146985 E=     -397.1819189231 steps=  303 RMS= 0.98768E-03 Markov E=    -397.1819107     t=   601356.7
Qu     146986 E=     -392.7176503743 steps=  428 RMS= 0.95147E-03 Markov E=    -397.1819189     t=   601357.9
Qu     146987 E=     -392.7176805318 steps=  556 RMS= 0.84909E-03 Markov E=    -397.1819189     t=   601359.7
Qu     146988 E=     -397.1819052266 steps=  327 RMS= 0.98578E-03 Markov E=    -397.1819189     t=   601360.5
Qu     146989 E=     -392.1973744936 steps=  792 RMS= 0.96478E-03 Markov E=    -397.1819052     t=   601363.3
Qu     146990 E=     2089.1140224039 steps=  595 RMS= 0.94878E-03 Markov E=    -397.1819052     t=   601365.2
Qu     146991 E=     -394.4138397992 steps=  448 RMS= 0.91003E-03 Markov E=    -397.1819052     t=   601366.5
Qu     146992 E=     -386.7976192794 steps=  607 RMS= 0.93358E-03 Markov E=    -397.1819052     t=   601368.5
Qu     146993 E=     -392.7183193728 steps=  497 RMS= 0.93650E-03 Markov E=    -397.1819052     t=   601370.0
Qu     146994 E=     -397.1819291266 steps=  352 RMS= 0.83327E-03 Markov E=    -397.1819052     t=   601370.9
Qu     146995 E=     -388.8281464250 steps=  695 RMS= 0.99810E-03 Markov E=    -397.1819291     t=   601373.2
Qu     146996 E=     -392.7087827735 steps=  715 RMS= 0.87143E-03 Markov E=    -397.1819291     t=   601375.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  146997  did not converge
Qu     146997 E=     -388.4103626395 steps=  994 RMS= 0.25476E-02 Markov E=    -397.1819291     t=   601379.4
Qu     146998 E=     -401.1304239261 steps=  738 RMS= 0.92760E-03 Markov E=    -397.1819291     t=   601381.9
Qu     146999 E=     -378.2360923724 steps=  743 RMS= 0.79570E-03 Markov E=    -401.1304239     t=   601384.5
Qu     147000 E=     -401.1304397628 steps=  803 RMS= 0.98455E-03 Markov E=    -401.1304239     t=   601387.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     147001 E=     -401.1304089129 steps=  563 RMS= 0.82812E-03 Markov E=    -401.1304398     t=   601389.2
Qu     147002 E=     -380.8623003564 steps=  432 RMS= 0.93170E-03 Markov E=    -401.1304089     t=   601390.5
Qu     147003 E=     -401.1304553634 steps=  498 RMS= 0.85628E-03 Markov E=    -401.1304089     t=   601392.0
Qu     147004 E=     -391.5765871192 steps=  331 RMS= 0.90840E-03 Markov E=    -401.1304554     t=   601392.8
Qu     147005 E=     2505.2809990927 steps=  732 RMS= 0.90013E-03 Markov E=    -401.1304554     t=   601395.4
Qu     147006 E=     -401.1304593831 steps=  594 RMS= 0.84199E-03 Markov E=    -401.1304554     t=   601397.3
Qu     147007 E=     -396.4556389948 steps=  371 RMS= 0.99552E-03 Markov E=    -401.1304594     t=   601398.3
Qu     147008 E=     -398.7897917027 steps=  895 RMS= 0.96302E-03 Markov E=    -401.1304594     t=   601401.4
Qu     147009 E=     -401.1304596422 steps=  670 RMS= 0.85987E-03 Markov E=    -401.1304594     t=   601403.6
Qu     147010 E=     -401.2619837085 steps=  760 RMS= 0.97711E-03 Markov E=    -401.1304596     t=   601406.2
Qu     147011 E=     -386.9485641183 steps=  406 RMS= 0.94608E-03 Markov E=    -401.2619837     t=   601407.4
Qu     147012 E=     -385.9078733487 steps=  487 RMS= 0.93713E-03 Markov E=    -401.2619837     t=   601408.8
Qu     147013 E=     -396.3243607311 steps=  390 RMS= 0.90039E-03 Markov E=    -401.2619837     t=   601409.9
Qu     147014 E=     -401.1304469712 steps=  362 RMS= 0.97360E-03 Markov E=    -401.2619837     t=   601410.9
Qu     147015 E=     -401.1304536555 steps=  595 RMS= 0.79251E-03 Markov E=    -401.1304470     t=   601412.8
Qu     147016 E=     3269.7168757102 steps=  576 RMS= 0.96865E-03 Markov E=    -401.1304537     t=   601414.7
Qu     147017 E=     -396.8697035547 steps=  687 RMS= 0.65303E-03 Markov E=    -401.1304537     t=   601417.0
Qu     147018 E=     2117.4562394907 steps=  904 RMS= 0.85691E-03 Markov E=    -401.1304537     t=   601420.3
Qu     147019 E=     -401.1304438838 steps=  553 RMS= 0.98290E-03 Markov E=    -401.1304537     t=   601422.0
Qu     147020 E=     -401.1304424554 steps=  373 RMS= 0.94843E-03 Markov E=    -401.1304439     t=   601423.0
Qu     147021 E=     -393.4800612792 steps=  673 RMS= 0.81292E-03 Markov E=    -401.1304425     t=   601425.3
Qu     147022 E=     -401.1304286497 steps=  578 RMS= 0.76407E-03 Markov E=    -401.1304425     t=   601427.2
Qu     147023 E=     -401.1304428446 steps=  438 RMS= 0.75636E-03 Markov E=    -401.1304286     t=   601428.4
Qu     147024 E=     -397.3109280325 steps=  324 RMS= 0.99842E-03 Markov E=    -401.1304428     t=   601429.3
Qu     147025 E=     -393.6807617413 steps=  551 RMS= 0.74082E-03 Markov E=    -401.1304428     t=   601431.0
Qu     147026 E=     -390.5190772328 steps=  706 RMS= 0.81455E-03 Markov E=    -401.1304428     t=   601433.4
Qu     147027 E=     -401.1304360884 steps=  358 RMS= 0.87742E-03 Markov E=    -401.1304428     t=   601434.3
Qu     147028 E=     -401.1304370746 steps=  695 RMS= 0.85263E-03 Markov E=    -401.1304361     t=   601436.7
Qu     147029 E=     -397.0203580866 steps=  362 RMS= 0.99158E-03 Markov E=    -401.1304371     t=   601437.7
Qu     147030 E=     -397.9872349727 steps=  447 RMS= 0.83341E-03 Markov E=    -397.0203581     t=   601439.0
Qu     147031 E=     -397.9872494785 steps=  459 RMS= 0.95500E-03 Markov E=    -397.9872350     t=   601440.3
Qu     147032 E=     -397.9871335563 steps=  320 RMS= 0.96530E-03 Markov E=    -397.9872495     t=   601441.2
Qu     147033 E=     -398.3013810282 steps=  323 RMS= 0.85741E-03 Markov E=    -397.9871336     t=   601442.0
Qu     147034 E=     -398.3013929752 steps=  351 RMS= 0.97865E-03 Markov E=    -398.3013810     t=   601442.9
Qu     147035 E=     -377.4666398375 steps=  887 RMS= 0.96450E-03 Markov E=    -398.3013930     t=   601446.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147036  did not converge
Qu     147036 E=   550471.1552017379 steps= 8360 RMS= 0.18790E-01 Markov E=    -398.3013930     t=   601482.9
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu     147037 E=     -398.3013829226 steps=  406 RMS= 0.84209E-03 Markov E=    -398.3013930     t=   601484.1
Qu     147038 E=     -384.6304870519 steps=  566 RMS= 0.71183E-03 Markov E=    -398.3013829     t=   601485.9
Qu     147039 E=     -401.1304413996 steps=  610 RMS= 0.71822E-03 Markov E=    -398.3013829     t=   601487.9
Qu     147040 E=     -401.6556473609 steps=  617 RMS= 0.94883E-03 Markov E=    -401.1304414     t=   601489.9
Qu     147041 E=     -398.7024410605 steps=  606 RMS= 0.86653E-03 Markov E=    -401.6556474     t=   601491.9
Qu     147042 E=     -392.2148199780 steps=  699 RMS= 0.71307E-03 Markov E=    -398.7024411     t=   601494.3
Qu     147043 E=     -385.4463542808 steps=  587 RMS= 0.94569E-03 Markov E=    -398.7024411     t=   601496.2
Qu     147044 E=     -398.7024001599 steps=  389 RMS= 0.92999E-03 Markov E=    -398.7024411     t=   601497.3
Qu     147045 E=     -398.7024480743 steps=  419 RMS= 0.75044E-03 Markov E=    -398.7024002     t=   601498.4
Qu     147046 E=     -398.0251172930 steps=  794 RMS= 0.72666E-03 Markov E=    -398.7024481     t=   601501.2
Qu     147047 E=     -394.6691493068 steps=  893 RMS= 0.86487E-03 Markov E=    -398.0251173     t=   601504.4
Qu     147048 E=     -397.9947818892 steps=  429 RMS= 0.97486E-03 Markov E=    -398.0251173     t=   601505.6
Qu     147049 E=     -398.0664605801 steps=  605 RMS= 0.83905E-03 Markov E=    -397.9947819     t=   601507.6
Qu     147050 E=     -397.9904103852 steps=  374 RMS= 0.75683E-03 Markov E=    -398.0664606     t=   601508.6
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     147051 E=     -387.7808231802 steps=  833 RMS= 0.85052E-03 Markov E=    -397.9904104     t=   601511.6
Qu     147052 E=     -399.1868716991 steps=  425 RMS= 0.96082E-03 Markov E=    -397.9904104     t=   601512.8
Qu     147053 E=     -397.9963700088 steps=  833 RMS= 0.95410E-03 Markov E=    -399.1868717     t=   601515.8
Qu     147054 E=     -395.1639246442 steps=  451 RMS= 0.98305E-03 Markov E=    -399.1868717     t=   601517.1
Qu     147055 E=     -397.9319988881 steps=  861 RMS= 0.70806E-03 Markov E=    -399.1868717     t=   601520.3
Qu     147056 E=     -375.6024194123 steps=  718 RMS= 0.98382E-03 Markov E=    -399.1868717     t=   601522.7
Qu     147057 E=     -396.4924910466 steps=  768 RMS= 0.98307E-03 Markov E=    -399.1868717     t=   601525.3
Qu     147058 E=     -397.9947634285 steps=  496 RMS= 0.85464E-03 Markov E=    -396.4924910     t=   601526.8
Qu     147059 E=     -390.8221417425 steps=  703 RMS= 0.98482E-03 Markov E=    -397.9947634     t=   601529.2
Qu     147060 E=     -397.2479515786 steps=  450 RMS= 0.99983E-03 Markov E=    -397.9947634     t=   601530.5
Qu     147061 E=     -387.8706028433 steps=  856 RMS= 0.75582E-03 Markov E=    -397.2479516     t=   601533.6
Qu     147062 E=     -390.6384881301 steps=  618 RMS= 0.75569E-03 Markov E=    -397.2479516     t=   601535.6
Qu     147063 E=     -396.2252640708 steps=  930 RMS= 0.86599E-03 Markov E=    -397.2479516     t=   601538.8
Qu     147064 E=     -397.9946333261 steps=  481 RMS= 0.96907E-03 Markov E=    -397.2479516     t=   601540.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147065  did not converge
Qu     147065 E=   705973.2773747931 steps= 5384 RMS= 0.17426E-01 Markov E=    -397.9946333     t=   601563.8
Qu     147066 E=     -397.9903425701 steps=  394 RMS= 0.97621E-03 Markov E=    -397.9946333     t=   601564.9
Qu     147067 E=     -398.0793412507 steps=  622 RMS= 0.89677E-03 Markov E=    -397.9903426     t=   601566.8
Qu     147068 E=     -397.9904504714 steps=  678 RMS= 0.98426E-03 Markov E=    -398.0793413     t=   601569.1
Qu     147069 E=     -392.0758645683 steps=  724 RMS= 0.77496E-03 Markov E=    -397.9904505     t=   601571.6
Qu     147070 E=     -397.2106139029 steps=  566 RMS= 0.91858E-03 Markov E=    -397.9904505     t=   601573.4
Qu     147071 E=     2106.2431495190 steps=  588 RMS= 0.83524E-03 Markov E=    -397.9904505     t=   601575.2
Qu     147072 E=     -398.7023810395 steps=  657 RMS= 0.92438E-03 Markov E=    -397.9904505     t=   601577.4
Qu     147073 E=     -397.9947799084 steps=  501 RMS= 0.94871E-03 Markov E=    -398.7023810     t=   601579.0
Qu     147074 E=     -399.4429767782 steps=  435 RMS= 0.87141E-03 Markov E=    -397.9947799     t=   601580.3
Qu     147075 E=     -396.9112716199 steps=  714 RMS= 0.93567E-03 Markov E=    -399.4429768     t=   601582.7
Qu     147076 E=     -399.2125177221 steps=  877 RMS= 0.68481E-03 Markov E=    -399.4429768     t=   601585.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147077  did not converge
Qu     147077 E=   418582.4754937624 steps= 6448 RMS= 0.22198E-02 Markov E=    -399.2125177     t=   601614.7
Qu     147078 E=     -399.2018672154 steps=  354 RMS= 0.82872E-03 Markov E=    -399.2125177     t=   601615.6
Qu     147079 E=     -393.5814031042 steps=  560 RMS= 0.95667E-03 Markov E=    -399.2018672     t=   601617.3
Qu     147080 E=     -399.2019215628 steps=  478 RMS= 0.91079E-03 Markov E=    -399.2018672     t=   601618.8
Qu     147081 E=     -399.2019386884 steps=  764 RMS= 0.89178E-03 Markov E=    -399.2019216     t=   601621.4
Qu     147082 E=     -398.8922203454 steps=  744 RMS= 0.94542E-03 Markov E=    -399.2019387     t=   601624.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147083  did not converge
Qu     147083 E=   407364.6405688380 steps= 5910 RMS= 0.61505E-02 Markov E=    -399.2019387     t=   601650.9
Qu     147084 E=     -393.7475461266 steps=  497 RMS= 0.91848E-03 Markov E=    -399.2019387     t=   601652.4
Qu     147085 E=     -399.2019227144 steps=  467 RMS= 0.99102E-03 Markov E=    -399.2019387     t=   601653.8
Qu     147086 E=     -397.7131601172 steps=  572 RMS= 0.69782E-03 Markov E=    -399.2019227     t=   601655.6
Qu     147087 E=     -399.2018168230 steps=  689 RMS= 0.84307E-03 Markov E=    -399.2019227     t=   601657.9
Qu     147088 E=     -399.4430020124 steps=  664 RMS= 0.54565E-03 Markov E=    -399.2018168     t=   601660.1
WARNING - Quench  147089  did not converge
Qu     147089 E=   971690.6183446889 steps=10000 RMS=  3.8377     Markov E=    -399.4430020     t=   601704.0
Qu     147090 E=     -399.2088734463 steps=  598 RMS= 0.71235E-03 Markov E=    -399.4430020     t=   601705.9
Qu     147091 E=     -398.9655176451 steps=  638 RMS= 0.97105E-03 Markov E=    -399.4430020     t=   601708.0
Qu     147092 E=     -393.7433827853 steps=  825 RMS= 0.78608E-03 Markov E=    -398.9655176     t=   601710.9
Qu     147093 E=     -399.2019380808 steps=  640 RMS= 0.76040E-03 Markov E=    -398.9655176     t=   601713.0
Qu     147094 E=     -394.0813927771 steps=  771 RMS= 0.98520E-03 Markov E=    -399.2019381     t=   601715.6
Qu     147095 E=     -399.2019064543 steps=  414 RMS= 0.83613E-03 Markov E=    -399.2019381     t=   601716.7
Qu     147096 E=     -388.9349813383 steps=  785 RMS= 0.98530E-03 Markov E=    -399.2019065     t=   601719.4
WARNING - Quench  147097  did not converge
Qu     147097 E=  1027856.7609165640 steps=10000 RMS=  1.5712     Markov E=    -399.2019065     t=   601765.1
Qu     147098 E=     -400.6471317005 steps=  431 RMS= 0.91894E-03 Markov E=    -399.2019065     t=   601766.3
Qu     147099 E=     -400.6471008722 steps=  346 RMS= 0.99948E-03 Markov E=    -400.6471317     t=   601767.2
Qu     147100 E=     -394.2114894467 steps=  513 RMS= 0.81368E-03 Markov E=    -400.6471009     t=   601768.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     147101 E=     2098.9242570893 steps=  625 RMS= 0.84715E-03 Markov E=    -400.6471009     t=   601770.8
Qu     147102 E=     -405.0727629299 steps=  413 RMS= 0.99316E-03 Markov E=    -400.6471009     t=   601772.0
Qu     147103 E=     -400.3648517123 steps=  413 RMS= 0.88316E-03 Markov E=    -405.0727629     t=   601773.2
Qu     147104 E=     -405.0727000348 steps=  469 RMS= 0.90691E-03 Markov E=    -405.0727629     t=   601774.5
Qu     147105 E=     -390.3706471786 steps=  899 RMS= 0.72546E-03 Markov E=    -405.0727000     t=   601777.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147106  did not converge
Qu     147106 E=   407359.4735183020 steps= 3840 RMS= 0.30836E-01 Markov E=    -405.0727000     t=   601795.1
WARNING - Quench  147107  did not converge
Qu     147107 E=   389359.7149010426 steps=10000 RMS=  1.0596     Markov E=    -405.0727000     t=   601840.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147108  did not converge
Qu     147108 E=  1623112.2562486560 steps= 9370 RMS= 0.31162E-01 Markov E=    -405.0727000     t=   601883.6
Qu     147109 E=     -400.6471537407 steps=  464 RMS= 0.55282E-03 Markov E=    -405.0727000     t=   601885.0
Qu     147110 E=     3316.7298952563 steps=  527 RMS= 0.75244E-03 Markov E=    -405.0727000     t=   601886.6
Qu     147111 E=     -405.2941857640 steps=  714 RMS= 0.73253E-03 Markov E=    -405.0727000     t=   601889.1
Qu     147112 E=     -392.4521009596 steps=  607 RMS= 0.91783E-03 Markov E=    -405.2941858     t=   601891.0
Qu     147113 E=     -391.0495360406 steps=  712 RMS= 0.95387E-03 Markov E=    -405.2941858     t=   601893.4
Qu     147114 E=     -385.9871908903 steps=  887 RMS= 0.64890E-03 Markov E=    -405.2941858     t=   601896.6
Qu     147115 E=     -405.0727369075 steps=  349 RMS= 0.96765E-03 Markov E=    -405.2941858     t=   601897.5
Qu     147116 E=     -395.0217391570 steps=  921 RMS= 0.88013E-03 Markov E=    -405.0727369     t=   601900.9
Qu     147117 E=     -405.0726874283 steps=  810 RMS= 0.72396E-03 Markov E=    -405.0727369     t=   601903.8
Qu     147118 E=     -398.9941744003 steps=  666 RMS= 0.97899E-03 Markov E=    -405.0726874     t=   601906.0
Qu     147119 E=     -405.0727637496 steps=  313 RMS= 0.95814E-03 Markov E=    -405.0726874     t=   601906.8
Qu     147120 E=     -405.0727713370 steps=  670 RMS= 0.86764E-03 Markov E=    -405.0727637     t=   601909.1
Qu     147121 E=     -399.2395183346 steps=  467 RMS= 0.82926E-03 Markov E=    -405.0727713     t=   601910.4
Qu     147122 E=     -405.0727531678 steps=  718 RMS= 0.90656E-03 Markov E=    -405.0727713     t=   601912.9
Qu     147123 E=     -405.0727516543 steps=  352 RMS= 0.82835E-03 Markov E=    -405.0727532     t=   601913.9
Qu     147124 E=     -400.3648551610 steps=  487 RMS= 0.96775E-03 Markov E=    -405.0727517     t=   601915.3
Qu     147125 E=     -388.5466497666 steps=  616 RMS= 0.99256E-03 Markov E=    -405.0727517     t=   601917.4
Qu     147126 E=     -398.1469192039 steps=  657 RMS= 0.98213E-03 Markov E=    -405.0727517     t=   601919.6
Qu     147127 E=     -405.0727820390 steps=  380 RMS= 0.73378E-03 Markov E=    -405.0727517     t=   601920.6
Qu     147128 E=     -405.0728420995 steps=  741 RMS= 0.92029E-03 Markov E=    -405.0727820     t=   601923.2
Qu     147129 E=     -389.9585122722 steps=  637 RMS= 0.81975E-03 Markov E=    -405.0728421     t=   601925.3
Qu     147130 E=     -405.4756133385 steps=  743 RMS= 0.97747E-03 Markov E=    -405.0728421     t=   601927.8
Qu     147131 E=     -392.8602057128 steps=  731 RMS= 0.93270E-03 Markov E=    -405.4756133     t=   601930.3
Qu     147132 E=     -405.0727705569 steps=  697 RMS= 0.99721E-03 Markov E=    -405.4756133     t=   601932.6
Qu     147133 E=     -405.0727655082 steps=  460 RMS= 0.98929E-03 Markov E=    -405.0727706     t=   601934.0
Qu     147134 E=     -403.2035269274 steps=  620 RMS= 0.82916E-03 Markov E=    -405.0727655     t=   601936.0
Qu     147135 E=     -405.0727759425 steps=  716 RMS= 0.54238E-03 Markov E=    -405.0727655     t=   601938.5
Qu     147136 E=     -405.0727545039 steps=  690 RMS= 0.98017E-03 Markov E=    -405.0727759     t=   601940.8
Qu     147137 E=     -403.2035178542 steps=  562 RMS= 0.77684E-03 Markov E=    -405.0727545     t=   601942.6
Qu     147138 E=     -405.0727954696 steps=  919 RMS= 0.79170E-03 Markov E=    -403.2035179     t=   601946.0
Qu     147139 E=     -386.1940031784 steps=  756 RMS= 0.90789E-03 Markov E=    -405.0727955     t=   601948.6
Qu     147140 E=     -400.3315671155 steps=  545 RMS= 0.66965E-03 Markov E=    -405.0727955     t=   601950.3
Qu     147141 E=     -373.4783903611 steps=  863 RMS= 0.77871E-03 Markov E=    -405.0727955     t=   601953.3
Qu     147142 E=     -405.0727708863 steps=  602 RMS= 0.96499E-03 Markov E=    -405.0727955     t=   601955.3
Qu     147143 E=     -394.4859635457 steps=  607 RMS= 0.94699E-03 Markov E=    -405.0727709     t=   601957.2
Qu     147144 E=     -405.0727678697 steps=  676 RMS= 0.96819E-03 Markov E=    -405.0727709     t=   601959.5
Qu     147145 E=     -399.4322700810 steps=  711 RMS= 0.90407E-03 Markov E=    -405.0727679     t=   601962.0
Qu     147146 E=     -405.0729979868 steps=  689 RMS= 0.92636E-03 Markov E=    -405.0727679     t=   601964.3
Qu     147147 E=     -393.0905506538 steps=  714 RMS= 0.67042E-03 Markov E=    -405.0729980     t=   601966.7
Qu     147148 E=     -367.1717360790 steps=  622 RMS= 0.90276E-03 Markov E=    -405.0729980     t=   601968.7
Qu     147149 E=     -405.2837673926 steps=  754 RMS= 0.73018E-03 Markov E=    -405.0729980     t=   601971.3
Qu     147150 E=     -385.9459147366 steps=  462 RMS= 0.98216E-03 Markov E=    -405.2837674     t=   601972.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     147151 E=     -405.0727561806 steps=  440 RMS= 0.95610E-03 Markov E=    -405.2837674     t=   601973.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147152  did not converge
Qu     147152 E=   407359.4735065798 steps= 5805 RMS= 0.92409E-02 Markov E=    -405.0727562     t=   602000.1
Qu     147153 E=     -399.2395128921 steps=  726 RMS= 0.68532E-03 Markov E=    -405.0727562     t=   602002.6
Qu     147154 E=     -388.3160861202 steps=  676 RMS= 0.95109E-03 Markov E=    -405.0727562     t=   602004.8
Qu     147155 E=     -405.0727816726 steps=  641 RMS= 0.96139E-03 Markov E=    -405.0727562     t=   602007.0
Qu     147156 E=     -403.2035256081 steps=  483 RMS= 0.95315E-03 Markov E=    -405.0727817     t=   602008.4
Qu     147157 E=     -372.7128124036 steps=  570 RMS= 0.94527E-03 Markov E=    -405.0727817     t=   602010.2
Qu     147158 E=     -405.0730061148 steps=  819 RMS= 0.74765E-03 Markov E=    -405.0727817     t=   602013.1
Qu     147159 E=     -400.3285610151 steps=  667 RMS= 0.90119E-03 Markov E=    -405.0730061     t=   602015.3
Qu     147160 E=     -394.0385945319 steps=  915 RMS= 0.93624E-03 Markov E=    -405.0730061     t=   602018.6
Qu     147161 E=     -403.6867718325 steps=  436 RMS= 0.87873E-03 Markov E=    -405.0730061     t=   602019.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147162  did not converge
Qu     147162 E=   407364.2018767537 steps= 3897 RMS= 0.65112E-02 Markov E=    -403.6867718     t=   602037.3
Qu     147163 E=     -396.4541986474 steps=  609 RMS= 0.92058E-03 Markov E=    -403.6867718     t=   602039.2
Qu     147164 E=     -399.9356703413 steps=  455 RMS= 0.58962E-03 Markov E=    -403.6867718     t=   602040.5
Qu     147165 E=     -405.0727834094 steps=  676 RMS= 0.90532E-03 Markov E=    -403.6867718     t=   602042.8
Qu     147166 E=     -389.3356181118 steps=  694 RMS= 0.63237E-03 Markov E=    -405.0727834     t=   602045.2
Qu     147167 E=     -405.1163381358 steps=  773 RMS= 0.97614E-03 Markov E=    -405.0727834     t=   602047.8
Qu     147168 E=     -390.1602227542 steps=  662 RMS= 0.90086E-03 Markov E=    -405.1163381     t=   602050.0
Qu     147169 E=     -372.3076135159 steps= 1203 RMS= 0.76806E-03 Markov E=    -405.1163381     t=   602054.5
Qu     147170 E=     -405.0727710084 steps=  329 RMS= 0.72894E-03 Markov E=    -405.1163381     t=   602055.3
Qu     147171 E=     -392.5934991870 steps=  811 RMS= 0.86140E-03 Markov E=    -405.0727710     t=   602058.1
Qu     147172 E=     -401.2096258043 steps=  722 RMS= 0.99328E-03 Markov E=    -405.0727710     t=   602060.6
Qu     147173 E=     -403.5373530112 steps=  379 RMS= 0.93013E-03 Markov E=    -405.0727710     t=   602061.7
Qu     147174 E=     -388.9893750282 steps=  522 RMS= 0.79310E-03 Markov E=    -403.5373530     t=   602063.3
Qu     147175 E=     -392.0124211678 steps=  670 RMS= 0.76035E-03 Markov E=    -403.5373530     t=   602065.5
Qu     147176 E=     -391.7942642975 steps=  643 RMS= 0.98075E-03 Markov E=    -403.5373530     t=   602067.6
Qu     147177 E=     -399.0427498192 steps=  791 RMS= 0.90687E-03 Markov E=    -403.5373530     t=   602070.3
Qu     147178 E=     -403.5373704835 steps=  323 RMS= 0.81916E-03 Markov E=    -403.5373530     t=   602071.2
WARNING - Quench  147179  did not converge
Qu     147179 E=   912838.8909000076 steps=10000 RMS= 0.11470     Markov E=    -403.5373705     t=   602114.8
Qu     147180 E=     -403.9868788364 steps=  374 RMS= 0.92415E-03 Markov E=    -403.5373705     t=   602115.9
Qu     147181 E=     2088.6925970468 steps=  658 RMS= 0.68908E-03 Markov E=    -403.9868788     t=   602118.0
Qu     147182 E=     -389.6953905482 steps=  792 RMS= 0.88447E-03 Markov E=    -403.9868788     t=   602120.8
Qu     147183 E=     -389.5327896004 steps=  856 RMS= 0.68967E-03 Markov E=    -403.9868788     t=   602123.9
Qu     147184 E=     -389.8610432566 steps=  469 RMS= 0.98607E-03 Markov E=    -403.9868788     t=   602125.2
Qu     147185 E=     -403.9868733440 steps=  373 RMS= 0.86886E-03 Markov E=    -403.9868788     t=   602126.2
Qu     147186 E=     -401.4669248500 steps=  631 RMS= 0.93741E-03 Markov E=    -403.9868733     t=   602128.3
Qu     147187 E=     -403.9868288561 steps=  362 RMS= 0.98903E-03 Markov E=    -403.9868733     t=   602129.3
Qu     147188 E=     -390.1014852788 steps=  647 RMS= 0.99962E-03 Markov E=    -403.9868289     t=   602131.4
WARNING - Quench  147189  did not converge
Qu     147189 E=   940250.0122324979 steps=10000 RMS=  3.5023     Markov E=    -403.9868289     t=   602176.2
WARNING - Quench  147190  did not converge
Qu     147190 E=   974568.0353618587 steps=10000 RMS=  3.5677     Markov E=    -403.9868289     t=   602219.7
Qu     147191 E=     -403.9868710919 steps=  350 RMS= 0.89176E-03 Markov E=    -403.9868289     t=   602220.6
Qu     147192 E=     -403.9868782318 steps=  346 RMS= 0.71224E-03 Markov E=    -403.9868711     t=   602221.5
Qu     147193 E=     -386.1733339862 steps=  571 RMS= 0.72709E-03 Markov E=    -403.9868782     t=   602223.4
Qu     147194 E=     -401.4669177227 steps=  484 RMS= 0.67167E-03 Markov E=    -403.9868782     t=   602224.8
Qu     147195 E=     -401.4669259030 steps=  458 RMS= 0.91418E-03 Markov E=    -401.4669177     t=   602226.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147196  did not converge
Qu     147196 E=   426689.3720808845 steps= 7036 RMS= 0.80747E-02 Markov E=    -401.4669259     t=   602257.6
Qu     147197 E=     -401.4669399631 steps=  467 RMS= 0.93707E-03 Markov E=    -401.4669259     t=   602258.9
Qu     147198 E=     -391.0521878196 steps=  821 RMS= 0.74329E-03 Markov E=    -401.4669400     t=   602261.8
Qu     147199 E=     -392.8556611802 steps=  426 RMS= 0.81983E-03 Markov E=    -401.4669400     t=   602262.9
Qu     147200 E=     -401.4668991891 steps=  365 RMS= 0.92395E-03 Markov E=    -401.4669400     t=   602263.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     147201 E=     -390.0889043924 steps=  875 RMS= 0.98410E-03 Markov E=    -401.4668992     t=   602267.1
Qu     147202 E=     -398.4684263737 steps=  755 RMS= 0.84010E-03 Markov E=    -401.4668992     t=   602269.7
WARNING - Quench  147203  did not converge
Qu     147203 E=  1151922.1699973180 steps=10000 RMS= 0.27864     Markov E=    -401.4668992     t=   602314.3
Qu     147204 E=     -403.9868676686 steps=  382 RMS= 0.94116E-03 Markov E=    -401.4668992     t=   602315.3
Qu     147205 E=     2092.5814606108 steps=  490 RMS= 0.90896E-03 Markov E=    -403.9868677     t=   602316.8
Qu     147206 E=     -377.1129981058 steps=  468 RMS= 0.97423E-03 Markov E=    -403.9868677     t=   602318.2
Qu     147207 E=     -401.4669083937 steps=  440 RMS= 0.92424E-03 Markov E=    -403.9868677     t=   602319.4
Qu     147208 E=     -405.0727569291 steps=  687 RMS= 0.92192E-03 Markov E=    -403.9868677     t=   602321.7
Qu     147209 E=     -406.1079812564 steps=  687 RMS= 0.93096E-03 Markov E=    -405.0727569     t=   602324.1
Qu     147210 E=     -406.1079868151 steps=  658 RMS= 0.94076E-03 Markov E=    -406.1079813     t=   602326.3
Qu     147211 E=     -406.1082869394 steps=  859 RMS= 0.81981E-03 Markov E=    -406.1079868     t=   602329.3
Qu     147212 E=     -401.4542606930 steps=  500 RMS= 0.99200E-03 Markov E=    -406.1082869     t=   602330.9
Qu     147213 E=     -394.1280547482 steps=  632 RMS= 0.79740E-03 Markov E=    -406.1082869     t=   602332.9
Qu     147214 E=     -406.1080129227 steps=  476 RMS= 0.87030E-03 Markov E=    -406.1082869     t=   602334.3
Qu     147215 E=     -385.1159555708 steps=  810 RMS= 0.64088E-03 Markov E=    -406.1080129     t=   602337.2
Qu     147216 E=     -387.9741475485 steps=  805 RMS= 0.92989E-03 Markov E=    -406.1080129     t=   602340.0
Qu     147217 E=     -406.1099020042 steps=  932 RMS= 0.95062E-03 Markov E=    -406.1080129     t=   602343.4
Qu     147218 E=     -395.5024448426 steps=  878 RMS= 0.51348E-03 Markov E=    -406.1099020     t=   602346.6
Qu     147219 E=     -406.1080242924 steps=  828 RMS= 0.64691E-03 Markov E=    -406.1099020     t=   602349.6
Qu     147220 E=     -406.1079878369 steps=  358 RMS= 0.96978E-03 Markov E=    -406.1080243     t=   602350.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147221  did not converge
Qu     147221 E=   971353.4330273744 steps= 6062 RMS= 0.17621E-01 Markov E=    -406.1079878     t=   602376.6
Qu     147222 E=     -406.1079943234 steps=  353 RMS= 0.77064E-03 Markov E=    -406.1079878     t=   602377.5
Qu     147223 E=     -392.7764291695 steps=  790 RMS= 0.92256E-03 Markov E=    -406.1079943     t=   602380.3
Qu     147224 E=     -406.1080075073 steps=  713 RMS= 0.88339E-03 Markov E=    -406.1079943     t=   602382.8
Qu     147225 E=     -406.1088144807 steps=  651 RMS= 0.83439E-03 Markov E=    -406.1080075     t=   602385.0
Qu     147226 E=     -398.3472207662 steps=  470 RMS= 0.87931E-03 Markov E=    -406.1088145     t=   602386.4
Qu     147227 E=     -386.4413056203 steps=  977 RMS= 0.85809E-03 Markov E=    -406.1088145     t=   602390.0
Qu     147228 E=     -401.8025250243 steps=  430 RMS= 0.97638E-03 Markov E=    -406.1088145     t=   602391.2
Qu     147229 E=     -393.0524728643 steps=  635 RMS= 0.97060E-03 Markov E=    -406.1088145     t=   602393.3
Qu     147230 E=     -400.4090690601 steps=  377 RMS= 0.93269E-03 Markov E=    -406.1088145     t=   602394.4
Qu     147231 E=     -406.1225422480 steps=  797 RMS= 0.92611E-03 Markov E=    -406.1088145     t=   602397.2
Qu     147232 E=     -406.1082919248 steps=  641 RMS= 0.87380E-03 Markov E=    -406.1225422     t=   602399.3
Qu     147233 E=     -404.2390443050 steps=  455 RMS= 0.98869E-03 Markov E=    -406.1082919     t=   602400.6
Qu     147234 E=     -406.1080671626 steps=  722 RMS= 0.92655E-03 Markov E=    -406.1082919     t=   602403.1
Qu     147235 E=     -391.3921322155 steps= 1222 RMS= 0.63767E-03 Markov E=    -406.1080672     t=   602407.5
Qu     147236 E=     -394.0087083175 steps=  687 RMS= 0.97328E-03 Markov E=    -406.1080672     t=   602409.8
Qu     147237 E=     -400.0737710640 steps=  675 RMS= 0.77936E-03 Markov E=    -406.1080672     t=   602412.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147238  did not converge
Qu     147238 E=   407362.3536338318 steps= 4811 RMS= 0.24856E-02 Markov E=    -406.1080672     t=   602433.6
Qu     147239 E=     -379.8406447892 steps=  907 RMS= 0.56688E-03 Markov E=    -406.1080672     t=   602436.9
Qu     147240 E=     -406.1079850846 steps=  669 RMS= 0.93195E-03 Markov E=    -406.1080672     t=   602439.2
Qu     147241 E=     2092.4496522352 steps=  691 RMS= 0.98771E-03 Markov E=    -406.1079851     t=   602441.5
Qu     147242 E=     -406.1080176811 steps=  658 RMS= 0.97199E-03 Markov E=    -406.1079851     t=   602443.7
Qu     147243 E=     -401.6686043914 steps=  804 RMS= 0.82322E-03 Markov E=    -406.1080177     t=   602446.5
Qu     147244 E=     -390.8448178632 steps=  863 RMS= 0.73057E-03 Markov E=    -406.1080177     t=   602449.5
Qu     147245 E=     -401.9307902695 steps=  667 RMS= 0.88890E-03 Markov E=    -406.1080177     t=   602451.7
Qu     147246 E=     -406.1080181213 steps=  695 RMS= 0.66170E-03 Markov E=    -406.1080177     t=   602454.1
Qu     147247 E=     -390.2928640370 steps=  786 RMS= 0.66508E-03 Markov E=    -406.1080181     t=   602456.8
Qu     147248 E=     -406.1079557665 steps=  710 RMS= 0.76395E-03 Markov E=    -406.1080181     t=   602459.2
Qu     147249 E=     -402.5953880879 steps=  662 RMS= 0.87876E-03 Markov E=    -406.1079558     t=   602461.4
Qu     147250 E=     -392.1301461402 steps=  627 RMS= 0.83449E-03 Markov E=    -406.1079558     t=   602463.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     147251 E=     -401.3476560682 steps=  371 RMS= 0.98889E-03 Markov E=    -406.1079558     t=   602464.5
Qu     147252 E=     -397.3231433094 steps=  729 RMS= 0.97123E-03 Markov E=    -406.1079558     t=   602467.0
Qu     147253 E=     -394.1975468247 steps=  825 RMS= 0.99789E-03 Markov E=    -406.1079558     t=   602469.8
Qu     147254 E=     2096.1485612400 steps=  618 RMS= 0.85950E-03 Markov E=    -406.1079558     t=   602471.7
Qu     147255 E=     -406.1080025122 steps=  612 RMS= 0.93707E-03 Markov E=    -406.1079558     t=   602473.8
Qu     147256 E=     -388.0529153525 steps=  907 RMS= 0.81377E-03 Markov E=    -406.1080025     t=   602477.0
Qu     147257 E=     -401.3778950532 steps=  605 RMS= 0.86687E-03 Markov E=    -406.1080025     t=   602479.0
Qu     147258 E=     -401.3726090462 steps=  714 RMS= 0.86166E-03 Markov E=    -406.1080025     t=   602481.4
Qu     147259 E=     -406.1080078195 steps=  322 RMS= 0.84259E-03 Markov E=    -406.1080025     t=   602482.2
Qu     147260 E=     -399.1262802152 steps=  583 RMS= 0.89538E-03 Markov E=    -406.1080078     t=   602484.1
Qu     147261 E=     -388.7688602650 steps=  517 RMS= 0.83508E-03 Markov E=    -406.1080078     t=   602485.6
Qu     147262 E=     -387.7969672613 steps=  685 RMS= 0.95429E-03 Markov E=    -406.1080078     t=   602487.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147263  did not converge
Qu     147263 E=   407358.4302635787 steps= 3994 RMS= 0.64225E-02 Markov E=    -406.1080078     t=   602505.7
Qu     147264 E=     -396.9522694187 steps=  915 RMS= 0.91124E-03 Markov E=    -406.1080078     t=   602509.0
Qu     147265 E=     -398.0736815259 steps= 1069 RMS= 0.98102E-03 Markov E=    -406.1080078     t=   602513.0
Qu     147266 E=     -406.1079971665 steps=  626 RMS= 0.89270E-03 Markov E=    -406.1080078     t=   602515.1
Qu     147267 E=     -406.1080156518 steps=  607 RMS= 0.76306E-03 Markov E=    -406.1079972     t=   602517.0
Qu     147268 E=     -402.7145690237 steps=  526 RMS= 0.92566E-03 Markov E=    -406.1080157     t=   602518.7
Qu     147269 E=     3276.5232889370 steps=  587 RMS= 0.75725E-03 Markov E=    -406.1080157     t=   602520.5
Qu     147270 E=     -404.2390355886 steps=  373 RMS= 0.96412E-03 Markov E=    -406.1080157     t=   602521.5
Qu     147271 E=     -406.1080021962 steps=  716 RMS= 0.69935E-03 Markov E=    -406.1080157     t=   602523.9
Qu     147272 E=     -401.3728271715 steps=  669 RMS= 0.97882E-03 Markov E=    -406.1080022     t=   602526.1
Qu     147273 E=     -394.1279903706 steps=  481 RMS= 0.96029E-03 Markov E=    -406.1080022     t=   602527.5
Qu     147274 E=     -388.4105423147 steps=  679 RMS= 0.73211E-03 Markov E=    -406.1080022     t=   602529.7
Qu     147275 E=     -387.1940798750 steps=  664 RMS= 0.91094E-03 Markov E=    -406.1080022     t=   602531.9
Qu     147276 E=     -401.3145443710 steps=  812 RMS= 0.96348E-03 Markov E=    -406.1080022     t=   602534.8
Qu     147277 E=     -406.1084231634 steps=  541 RMS= 0.91353E-03 Markov E=    -406.1080022     t=   602536.5
Qu     147278 E=     -406.1079921080 steps=  553 RMS= 0.85809E-03 Markov E=    -406.1084232     t=   602538.3
Qu     147279 E=     -395.5346903330 steps=  607 RMS= 0.72869E-03 Markov E=    -406.1079921     t=   602540.3
Qu     147280 E=     -392.9958766962 steps=  738 RMS= 0.84294E-03 Markov E=    -406.1079921     t=   602542.8
Qu     147281 E=     -368.9965107585 steps= 1036 RMS= 0.43126E-03 Markov E=    -406.1079921     t=   602546.4
Qu     147282 E=     3270.7599026971 steps= 1303 RMS= 0.90182E-03 Markov E=    -406.1079921     t=   602551.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147283  did not converge
Qu     147283 E=     -387.4579737293 steps=  994 RMS= 0.80003E-01 Markov E=    -406.1079921     t=   602555.1
Qu     147284 E=     -395.4755372963 steps=  620 RMS= 0.92339E-03 Markov E=    -406.1079921     t=   602557.1
Qu     147285 E=     -406.1080063381 steps=  332 RMS= 0.92493E-03 Markov E=    -406.1079921     t=   602558.0
Qu     147286 E=     -407.5319811206 steps=  738 RMS= 0.91119E-03 Markov E=    -406.1080063     t=   602560.5
Qu     147287 E=     -398.1364600053 steps=  525 RMS= 0.79925E-03 Markov E=    -407.5319811     t=   602562.2
Qu     147288 E=     -397.2606465579 steps= 1081 RMS= 0.77608E-03 Markov E=    -407.5319811     t=   602566.2
Qu     147289 E=     -406.1080572590 steps=  722 RMS= 0.78972E-03 Markov E=    -407.5319811     t=   602568.7
Qu     147290 E=     -389.6352093188 steps=  837 RMS= 0.89814E-03 Markov E=    -406.1080573     t=   602571.5
Qu     147291 E=     -392.8375839607 steps=  971 RMS= 0.79128E-03 Markov E=    -406.1080573     t=   602575.1
Qu     147292 E=     -388.0378657534 steps=  725 RMS= 0.75408E-03 Markov E=    -406.1080573     t=   602577.5
Qu     147293 E=     -403.8234961130 steps=  674 RMS= 0.81986E-03 Markov E=    -406.1080573     t=   602579.7
Qu     147294 E=     -406.1080133336 steps=  491 RMS= 0.92573E-03 Markov E=    -406.1080573     t=   602581.2
Qu     147295 E=   160038.9299361701 steps= 5006 RMS= 0.67607E-03 Markov E=    -406.1080133     t=   602603.1
Qu     147296 E=     -406.1079767578 steps=  347 RMS= 0.95714E-03 Markov E=    -406.1080133     t=   602604.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147297  did not converge
Qu     147297 E=     -388.5649908804 steps=  991 RMS= 0.43437E-02 Markov E=    -406.1079768     t=   602607.8
Qu     147298 E=     -394.4761133998 steps=  827 RMS= 0.85860E-03 Markov E=    -406.1079768     t=   602610.8
Qu     147299 E=     -403.8095170138 steps=  784 RMS= 0.98660E-03 Markov E=    -406.1079768     t=   602613.4
Qu     147300 E=     3321.2647077361 steps=  697 RMS= 0.92634E-03 Markov E=    -406.1079768     t=   602615.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     147301 E=     -394.7079327571 steps=  505 RMS= 0.89372E-03 Markov E=    -406.1079768     t=   602617.4
Qu     147302 E=     -405.8174719773 steps=  712 RMS= 0.79388E-03 Markov E=    -406.1079768     t=   602619.8
Qu     147303 E=     -406.1079875678 steps=  641 RMS= 0.77466E-03 Markov E=    -406.1079768     t=   602621.9
Qu     147304 E=     -389.8422299654 steps=  798 RMS= 0.95076E-03 Markov E=    -406.1079876     t=   602624.8
Qu     147305 E=     -391.4961743878 steps=  866 RMS= 0.57726E-03 Markov E=    -406.1079876     t=   602627.7
Qu     147306 E=     -406.1080238204 steps= 1177 RMS= 0.97727E-03 Markov E=    -406.1079876     t=   602632.1
Qu     147307 E=     -363.3595823800 steps=  703 RMS= 0.95765E-03 Markov E=    -406.1080238     t=   602634.6
Qu     147308 E=     -395.3052899242 steps=  731 RMS= 0.90558E-03 Markov E=    -406.1080238     t=   602637.1
Qu     147309 E=     -406.0952357644 steps=  885 RMS= 0.54659E-03 Markov E=    -406.1080238     t=   602640.3
Qu     147310 E=     -382.8573452386 steps=  484 RMS= 0.89563E-03 Markov E=    -406.0952358     t=   602641.7
Qu     147311 E=     -392.8506575865 steps=  528 RMS= 0.99089E-03 Markov E=    -406.0952358     t=   602643.3
Qu     147312 E=     -387.9145727678 steps=  611 RMS= 0.84795E-03 Markov E=    -406.0952358     t=   602645.3
Qu     147313 E=     -394.2067382273 steps=  930 RMS= 0.99765E-03 Markov E=    -406.0952358     t=   602648.4
Qu     147314 E=     -396.2959163857 steps=  518 RMS= 0.97669E-03 Markov E=    -406.0952358     t=   602650.0
Qu     147315 E=     -388.3984883872 steps=  479 RMS= 0.96178E-03 Markov E=    -406.0952358     t=   602651.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147316  did not converge
Qu     147316 E=   969154.5024927147 steps=  144 RMS=  411.11     Markov E=    -406.0952358     t=   602652.3
THR    3 in SEG  1 has undergone CA inversion. IICD=    33
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     147317 E=     -398.8756615790 steps= 1062 RMS= 0.92948E-03 Markov E=    -406.0952358     t=   602656.0
Qu     147318 E=     -391.9601553281 steps=  650 RMS= 0.79119E-03 Markov E=    -406.0952358     t=   602658.2
Qu     147319 E=     -397.4569055316 steps=  396 RMS= 0.91961E-03 Markov E=    -406.0952358     t=   602659.2
Qu     147320 E=     -388.1262533445 steps=  593 RMS= 0.99884E-03 Markov E=    -406.0952358     t=   602661.2
Qu     147321 E=     -404.2389740677 steps=  466 RMS= 0.91294E-03 Markov E=    -406.0952358     t=   602662.6
Qu     147322 E=     -393.2439956724 steps=  565 RMS= 0.93830E-03 Markov E=    -404.2389741     t=   602664.3
WARNING - Quench  147323  did not converge
Qu     147323 E=  1007588.0743469700 steps=10000 RMS=  3.6756     Markov E=    -404.2389741     t=   602708.8
Qu     147324 E=     -385.6839009702 steps=  700 RMS= 0.65745E-03 Markov E=    -404.2389741     t=   602711.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147325  did not converge
Qu     147325 E=   561460.8352055950 steps=  153 RMS=  266.09     Markov E=    -404.2389741     t=   602712.1
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     147326 E=     -398.3470503736 steps=  354 RMS= 0.97725E-03 Markov E=    -404.2389741     t=   602713.0
Qu     147327 E=     -383.8853430749 steps=  781 RMS= 0.69342E-03 Markov E=    -404.2389741     t=   602715.8
Qu     147328 E=     -404.2390238865 steps=  381 RMS= 0.98461E-03 Markov E=    -404.2389741     t=   602716.8
Qu     147329 E=     -386.3842122774 steps=  927 RMS= 0.78664E-03 Markov E=    -404.2390239     t=   602720.2
Qu     147330 E=     -379.3554575532 steps=  758 RMS= 0.93713E-03 Markov E=    -404.2390239     t=   602722.8
Qu     147331 E=     -404.2389081244 steps=  386 RMS= 0.82340E-03 Markov E=    -404.2390239     t=   602723.8
Qu     147332 E=     -386.5423690164 steps=  759 RMS= 0.74956E-03 Markov E=    -404.2389081     t=   602726.4
Qu     147333 E=     -406.1079871541 steps=  400 RMS= 0.98619E-03 Markov E=    -404.2389081     t=   602727.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147334  did not converge
Qu     147334 E=   550025.1981644683 steps= 6957 RMS= 0.16867E-01 Markov E=    -406.1079872     t=   602758.0
Qu     147335 E=     -406.1080204582 steps=  701 RMS= 0.56534E-03 Markov E=    -406.1079872     t=   602760.4
Qu     147336 E=     -401.3272141962 steps=  389 RMS= 0.97526E-03 Markov E=    -406.1080205     t=   602761.5
Qu     147337 E=     -405.7971867317 steps=  715 RMS= 0.83055E-03 Markov E=    -406.1080205     t=   602763.9
Qu     147338 E=     -384.6561505117 steps=  615 RMS= 0.86671E-03 Markov E=    -405.7971867     t=   602765.9
Qu     147339 E=     -381.0080606409 steps=  499 RMS= 0.99636E-03 Markov E=    -405.7971867     t=   602767.4
Qu     147340 E=     -382.3161168123 steps=  861 RMS= 0.79394E-03 Markov E=    -405.7971867     t=   602770.4
Qu     147341 E=     -393.6416849632 steps=  788 RMS= 0.96666E-03 Markov E=    -405.7971867     t=   602773.2
Qu     147342 E=     -404.2390424909 steps=  464 RMS= 0.81976E-03 Markov E=    -405.7971867     t=   602774.5
Qu     147343 E=     -395.2470342513 steps=  410 RMS= 0.90787E-03 Markov E=    -404.2390425     t=   602775.7
Qu     147344 E=     -376.7348589001 steps=  842 RMS= 0.92562E-03 Markov E=    -404.2390425     t=   602778.7
Qu     147345 E=     -406.1080159756 steps=  466 RMS= 0.87822E-03 Markov E=    -404.2390425     t=   602780.0
Qu     147346 E=     -389.9016115437 steps=  467 RMS= 0.82042E-03 Markov E=    -406.1080160     t=   602781.4
Qu     147347 E=     -397.2371757665 steps=  596 RMS= 0.94342E-03 Markov E=    -406.1080160     t=   602783.4
Qu     147348 E=     -404.9386080800 steps=  776 RMS= 0.77745E-03 Markov E=    -406.1080160     t=   602786.0
Qu     147349 E=     -389.6978261957 steps=  500 RMS= 0.84153E-03 Markov E=    -404.9386081     t=   602787.5
WARNING - Quench  147350  did not converge
Qu     147350 E=   912835.9144147565 steps=10000 RMS= 0.25568     Markov E=    -404.9386081     t=   602831.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     147351 E=     -396.2020632362 steps=  591 RMS= 0.93132E-03 Markov E=    -404.9386081     t=   602833.1
Qu     147352 E=     -404.9972399395 steps=  395 RMS= 0.93645E-03 Markov E=    -404.9386081     t=   602834.2
Qu     147353 E=     -397.8133046178 steps=  383 RMS= 0.96494E-03 Markov E=    -404.9972399     t=   602835.2
Qu     147354 E=     -396.9404573342 steps=  484 RMS= 0.87095E-03 Markov E=    -404.9972399     t=   602836.7
Qu     147355 E=     -396.1320651821 steps=  492 RMS= 0.98931E-03 Markov E=    -404.9972399     t=   602838.2
Qu     147356 E=     -400.3033647597 steps=  690 RMS= 0.99329E-03 Markov E=    -404.9972399     t=   602840.5
Qu     147357 E=     -394.6533111349 steps=  623 RMS= 0.77475E-03 Markov E=    -404.9972399     t=   602842.5
Qu     147358 E=     -382.5085746822 steps= 1034 RMS= 0.90424E-03 Markov E=    -404.9972399     t=   602846.3
Qu     147359 E=     -404.9972588670 steps=  364 RMS= 0.95667E-03 Markov E=    -404.9972399     t=   602847.2
Qu     147360 E=     -404.9239061449 steps=  920 RMS= 0.98477E-03 Markov E=    -404.9972589     t=   602850.5
Qu     147361 E=     -404.9972594329 steps=  718 RMS= 0.59114E-03 Markov E=    -404.9239061     t=   602853.0
Qu     147362 E=     -401.4240281067 steps=  447 RMS= 0.99065E-03 Markov E=    -404.9972594     t=   602854.3
Qu     147363 E=     -406.1079999654 steps=  739 RMS= 0.85610E-03 Markov E=    -404.9972594     t=   602856.8
Qu     147364 E=     -402.0162795259 steps=  406 RMS= 0.93799E-03 Markov E=    -406.1080000     t=   602857.9
Qu     147365 E=     -363.7053033442 steps=  790 RMS= 0.95651E-03 Markov E=    -406.1080000     t=   602860.7
Qu     147366 E=     -374.5933595465 steps=  525 RMS= 0.83532E-03 Markov E=    -406.1080000     t=   602862.4
Qu     147367 E=     -397.8067380805 steps=  406 RMS= 0.96787E-03 Markov E=    -406.1080000     t=   602863.5
Qu     147368 E=     -401.4046784108 steps=  443 RMS= 0.94895E-03 Markov E=    -406.1080000     t=   602864.8
Qu     147369 E=     -406.1080103410 steps=  703 RMS= 0.81563E-03 Markov E=    -406.1080000     t=   602867.2
Qu     147370 E=     3282.8743784857 steps=  800 RMS= 0.85837E-03 Markov E=    -406.1080103     t=   602870.0
Qu     147371 E=     -405.6596949962 steps=  517 RMS= 0.98981E-03 Markov E=    -406.1080103     t=   602871.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147372  did not converge
Qu     147372 E=     -406.2059510736 steps=  989 RMS= 0.13301     Markov E=    -405.6596950     t=   602875.2
WARNING - Quench  147373  did not converge
Qu     147373 E=   577350.9333201146 steps=10000 RMS= 0.15059     Markov E=    -406.2059511     t=   602920.5
Qu     147374 E=     -402.6862026551 steps=  414 RMS= 0.79602E-03 Markov E=    -406.2059511     t=   602921.7
Qu     147375 E=     -385.1365480603 steps=  736 RMS= 0.93958E-03 Markov E=    -406.2059511     t=   602924.1
Qu     147376 E=     -386.4612219285 steps=  718 RMS= 0.88474E-03 Markov E=    -406.2059511     t=   602926.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147377  did not converge
Qu     147377 E=  1740585.9798682050 steps= 8578 RMS= 0.14669E-01 Markov E=    -406.2059511     t=   602965.3
Qu     147378 E=     -397.0744245688 steps=  731 RMS= 0.73662E-03 Markov E=    -406.2059511     t=   602967.8
Qu     147379 E=     -389.7201234186 steps=  606 RMS= 0.89425E-03 Markov E=    -406.2059511     t=   602969.8
WARNING - Quench  147380  did not converge
Qu     147380 E=  1003924.0427522500 steps=10000 RMS=  9.3906     Markov E=    -406.2059511     t=   603014.7
Qu     147381 E=     -389.6086755393 steps=  701 RMS= 0.79911E-03 Markov E=    -406.2059511     t=   603017.1
Qu     147382 E=     -388.9257722718 steps=  627 RMS= 0.87721E-03 Markov E=    -406.2059511     t=   603019.1
WARNING - Quench  147383  did not converge
Qu     147383 E=   574442.2031929252 steps=10000 RMS= 0.20780     Markov E=    -406.2059511     t=   603063.4
Qu     147384 E=     -399.0880796545 steps=  718 RMS= 0.97469E-03 Markov E=    -406.2059511     t=   603065.9
Qu     147385 E=     -397.4859358587 steps=  410 RMS= 0.94050E-03 Markov E=    -406.2059511     t=   603067.1
Qu     147386 E=     -405.6596625591 steps=  301 RMS= 0.94199E-03 Markov E=    -406.2059511     t=   603067.8
Qu     147387 E=     -388.5207043203 steps=  705 RMS= 0.78344E-03 Markov E=    -405.6596626     t=   603070.3
Qu     147388 E=     -399.3806375564 steps=  636 RMS= 0.64769E-03 Markov E=    -405.6596626     t=   603072.4
Qu     147389 E=     -407.8858627161 steps=  910 RMS= 0.85696E-03 Markov E=    -405.6596626     t=   603075.7
Qu     147390 E=     -385.2457274285 steps=  608 RMS= 0.78338E-03 Markov E=    -407.8858627     t=   603077.7
Qu     147391 E=     -407.8858764957 steps=  361 RMS= 0.83831E-03 Markov E=    -407.8858627     t=   603078.6
Qu     147392 E=     -407.8858545162 steps=  438 RMS= 0.92122E-03 Markov E=    -407.8858765     t=   603079.9
Qu     147393 E=     -407.8860018643 steps=  780 RMS= 0.97905E-03 Markov E=    -407.8858545     t=   603082.6
Qu     147394 E=     -408.3063946586 steps=  372 RMS= 0.94561E-03 Markov E=    -407.8860019     t=   603083.6
Qu     147395 E=     -394.6984193566 steps=  917 RMS= 0.94187E-03 Markov E=    -408.3063947     t=   603086.8
Qu     147396 E=     -368.0540995732 steps=  562 RMS= 0.93024E-03 Markov E=    -408.3063947     t=   603088.6
Qu     147397 E=     -384.9131982504 steps=  820 RMS= 0.94439E-03 Markov E=    -408.3063947     t=   603091.4
Qu     147398 E=     -387.4114944688 steps=  635 RMS= 0.85237E-03 Markov E=    -408.3063947     t=   603093.5
Qu     147399 E=     -376.8703092108 steps=  856 RMS= 0.62469E-03 Markov E=    -408.3063947     t=   603096.5
Qu     147400 E=     -393.0766330286 steps=  736 RMS= 0.97636E-03 Markov E=    -408.3063947     t=   603099.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     147401 E=     -358.4064524811 steps=  734 RMS= 0.97801E-03 Markov E=    -408.3063947     t=   603101.6
Qu     147402 E=     -400.9818249944 steps=  437 RMS= 0.88254E-03 Markov E=    -408.3063947     t=   603102.9
Qu     147403 E=     -385.2698323941 steps=  765 RMS= 0.91810E-03 Markov E=    -408.3063947     t=   603105.5
Qu     147404 E=     -396.5774207785 steps=  773 RMS= 0.90604E-03 Markov E=    -408.3063947     t=   603108.2
Qu     147405 E=     -398.8045004287 steps=  705 RMS= 0.87965E-03 Markov E=    -408.3063947     t=   603110.6
Qu     147406 E=     -394.3168457260 steps=  656 RMS= 0.94716E-03 Markov E=    -408.3063947     t=   603112.8
Qu     147407 E=     -393.7987181798 steps=  847 RMS= 0.91617E-03 Markov E=    -408.3063947     t=   603115.9
Qu     147408 E=     -408.3063851984 steps=  758 RMS= 0.74999E-03 Markov E=    -408.3063947     t=   603118.6
Qu     147409 E=     -394.7244458810 steps=  688 RMS= 0.93467E-03 Markov E=    -408.3063852     t=   603120.9
Qu     147410 E=     -377.9515565005 steps=  808 RMS= 0.85860E-03 Markov E=    -408.3063852     t=   603123.8
Qu     147411 E=     -400.9818229492 steps=  444 RMS= 0.88482E-03 Markov E=    -408.3063852     t=   603125.1
Qu     147412 E=     -408.3064454670 steps=  889 RMS= 0.85323E-03 Markov E=    -408.3063852     t=   603128.3
Qu     147413 E=     -400.9818608031 steps= 1138 RMS= 0.54163E-03 Markov E=    -408.3064455     t=   603132.4
Qu     147414 E=     -387.6408896167 steps=  565 RMS= 0.89069E-03 Markov E=    -408.3064455     t=   603134.3
Qu     147415 E=     -408.3063619254 steps=  407 RMS= 0.98371E-03 Markov E=    -408.3064455     t=   603135.4
Qu     147416 E=     -404.0474989639 steps=  402 RMS= 0.95082E-03 Markov E=    -408.3063619     t=   603136.5
Qu     147417 E=     -400.9877024870 steps=  572 RMS= 0.85247E-03 Markov E=    -408.3063619     t=   603138.4
Qu     147418 E=     -395.6746622814 steps=  769 RMS= 0.85895E-03 Markov E=    -408.3063619     t=   603141.0
Qu     147419 E=     -408.3063901336 steps=  367 RMS= 0.92970E-03 Markov E=    -408.3063619     t=   603141.9
Qu     147420 E=     -396.4269047267 steps=  758 RMS= 0.92184E-03 Markov E=    -408.3063901     t=   603144.6
Qu     147421 E=     -400.9818605524 steps=  955 RMS= 0.94783E-03 Markov E=    -408.3063901     t=   603148.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147422  did not converge
Qu     147422 E=  1644856.0306059640 steps= 8959 RMS= 0.18849     Markov E=    -408.3063901     t=   603188.5
Qu     147423 E=     -390.9762155933 steps=  671 RMS= 0.80369E-03 Markov E=    -408.3063901     t=   603190.9
Qu     147424 E=     -400.9818446011 steps=  555 RMS= 0.88807E-03 Markov E=    -408.3063901     t=   603192.6
Qu     147425 E=     -392.2434607597 steps=  682 RMS= 0.88590E-03 Markov E=    -408.3063901     t=   603194.9
Qu     147426 E=     -398.8045059066 steps=  365 RMS= 0.90417E-03 Markov E=    -408.3063901     t=   603195.8
Qu     147427 E=     -408.3064147234 steps=  862 RMS= 0.79783E-03 Markov E=    -408.3063901     t=   603198.9
Qu     147428 E=     -384.8969937886 steps=  857 RMS= 0.73266E-03 Markov E=    -408.3064147     t=   603201.9
Qu     147429 E=     -410.0832979289 steps=  381 RMS= 0.97813E-03 Markov E=    -408.3064147     t=   603202.9
Qu     147430 E=     -403.3145105714 steps=  496 RMS= 0.77514E-03 Markov E=    -410.0832979     t=   603204.3
Qu     147431 E=     -396.4806761237 steps=  744 RMS= 0.85349E-03 Markov E=    -410.0832979     t=   603206.9
Qu     147432 E=     -398.0343737269 steps=  552 RMS= 0.99186E-03 Markov E=    -410.0832979     t=   603208.7
Qu     147433 E=     -403.3131901444 steps=  416 RMS= 0.99694E-03 Markov E=    -410.0832979     t=   603209.8
Qu     147434 E=     -392.3284609699 steps=  889 RMS= 0.99839E-03 Markov E=    -410.0832979     t=   603212.9
Qu     147435 E=     -400.8294473713 steps=  615 RMS= 0.99580E-03 Markov E=    -410.0832979     t=   603215.0
Qu     147436 E=     -387.3036956508 steps=  662 RMS= 0.98916E-03 Markov E=    -410.0832979     t=   603217.1
Qu     147437 E=     -404.5572455485 steps=  562 RMS= 0.88540E-03 Markov E=    -410.0832979     t=   603218.9
Qu     147438 E=     -388.9548753576 steps=  687 RMS= 0.81962E-03 Markov E=    -410.0832979     t=   603221.2
Qu     147439 E=     -410.0833143871 steps=  531 RMS= 0.98900E-03 Markov E=    -410.0832979     t=   603222.9
Qu     147440 E=     -379.7386038377 steps=  659 RMS= 0.72163E-03 Markov E=    -410.0833144     t=   603225.1
Qu     147441 E=     -392.1997679085 steps=  910 RMS= 0.99778E-03 Markov E=    -410.0833144     t=   603228.5
Qu     147442 E=     -410.0833035164 steps=  374 RMS= 0.89387E-03 Markov E=    -410.0833144     t=   603229.5
Qu     147443 E=     2102.4307674910 steps=  655 RMS= 0.95854E-03 Markov E=    -410.0833035     t=   603231.7
Qu     147444 E=     -388.3600069764 steps=  759 RMS= 0.81969E-03 Markov E=    -410.0833035     t=   603234.4
Qu     147445 E=     -396.5113925659 steps=  713 RMS= 0.90942E-03 Markov E=    -410.0833035     t=   603236.8
Qu     147446 E=     -404.5443881909 steps=  491 RMS= 0.92444E-03 Markov E=    -410.0833035     t=   603238.3
Qu     147447 E=     -398.0618815913 steps=  700 RMS= 0.92888E-03 Markov E=    -410.0833035     t=   603240.6
Qu     147448 E=     -405.7753017197 steps=  392 RMS= 0.89947E-03 Markov E=    -410.0833035     t=   603241.7
Qu     147449 E=     -410.0833214125 steps=  500 RMS= 0.88431E-03 Markov E=    -410.0833035     t=   603243.2
Qu     147450 E=     -388.2159491863 steps=  826 RMS= 0.92666E-03 Markov E=    -410.0833214     t=   603246.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     147451 E=     -386.8614226909 steps=  937 RMS= 0.98247E-03 Markov E=    -410.0833214     t=   603249.4
Qu     147452 E=     -388.2971005764 steps= 1052 RMS= 0.96120E-03 Markov E=    -410.0833214     t=   603253.3
Qu     147453 E=     -409.6752123640 steps=  776 RMS= 0.97693E-03 Markov E=    -410.0833214     t=   603256.0
Qu     147454 E=     -403.3947934754 steps=  444 RMS= 0.98540E-03 Markov E=    -409.6752124     t=   603257.3
Qu     147455 E=     -410.0832955330 steps=  633 RMS= 0.99641E-03 Markov E=    -409.6752124     t=   603259.4
Qu     147456 E=     -398.0633129076 steps=  795 RMS= 0.94502E-03 Markov E=    -410.0832955     t=   603262.2
Qu     147457 E=     -401.9375897979 steps=  386 RMS= 0.93569E-03 Markov E=    -410.0832955     t=   603263.3
Qu     147458 E=     -398.0632973328 steps=  661 RMS= 0.90164E-03 Markov E=    -410.0832955     t=   603265.4
Qu     147459 E=     -403.3132070859 steps=  520 RMS= 0.99124E-03 Markov E=    -410.0832955     t=   603267.0
Qu     147460 E=     -403.3132024162 steps=  432 RMS= 0.90790E-03 Markov E=    -410.0832955     t=   603268.3
Qu     147461 E=     -403.9086899148 steps=  329 RMS= 0.86537E-03 Markov E=    -410.0832955     t=   603269.1
Qu     147462 E=     -398.0400498275 steps=  850 RMS= 0.69422E-03 Markov E=    -410.0832955     t=   603272.1
Qu     147463 E=     -409.6617708361 steps=  764 RMS= 0.62416E-03 Markov E=    -410.0832955     t=   603274.7
Qu     147464 E=     -409.6617653421 steps=  374 RMS= 0.76149E-03 Markov E=    -409.6617708     t=   603275.7
Qu     147465 E=     -380.8021752616 steps=  689 RMS= 0.81393E-03 Markov E=    -409.6617653     t=   603278.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147466  did not converge
Qu     147466 E=  2208310.2582401000 steps= 6423 RMS= 0.12041E-01 Markov E=    -409.6617653     t=   603306.9
Qu     147467 E=     -399.4983526578 steps=  629 RMS= 0.89722E-03 Markov E=    -409.6617653     t=   603309.0
Qu     147468 E=     -388.3742408374 steps=  680 RMS= 0.99346E-03 Markov E=    -409.6617653     t=   603311.3
Qu     147469 E=     2975.2690590523 steps=  476 RMS= 0.94840E-03 Markov E=    -409.6617653     t=   603312.7
Qu     147470 E=     2087.3515672593 steps=  461 RMS= 0.94427E-03 Markov E=    -409.6617653     t=   603314.0
Qu     147471 E=     -409.6620637150 steps=  526 RMS= 0.94287E-03 Markov E=    -409.6617653     t=   603315.6
Qu     147472 E=     -409.6617536474 steps=  410 RMS= 0.98124E-03 Markov E=    -409.6620637     t=   603316.8
Qu     147473 E=     -392.2149939955 steps=  655 RMS= 0.95704E-03 Markov E=    -409.6617536     t=   603319.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147474  did not converge
Qu     147474 E=  1644855.1963541630 steps= 5357 RMS= 0.37042E-01 Markov E=    -409.6617536     t=   603342.7
Qu     147475 E=     -409.6617464174 steps=  474 RMS= 0.92874E-03 Markov E=    -409.6617536     t=   603344.1
Qu     147476 E=     -404.3163095143 steps=  353 RMS= 0.97670E-03 Markov E=    -409.6617464     t=   603345.0
WARNING - Quench  147477  did not converge
Qu     147477 E=   405179.5800450557 steps=10000 RMS= 0.40102     Markov E=    -409.6617464     t=   603389.0
Qu     147478 E=     -393.2945178287 steps=  515 RMS= 0.80930E-03 Markov E=    -409.6617464     t=   603390.6
Qu     147479 E=     -390.6657963835 steps=  674 RMS= 0.55431E-03 Markov E=    -409.6617464     t=   603392.9
Qu     147480 E=     4135.6588316957 steps=  647 RMS= 0.64329E-03 Markov E=    -409.6617464     t=   603395.0
Qu     147481 E=     -400.8294724601 steps=  445 RMS= 0.94126E-03 Markov E=    -409.6617464     t=   603396.3
Qu     147482 E=     -394.4188303523 steps=  627 RMS= 0.85852E-03 Markov E=    -409.6617464     t=   603398.3
Qu     147483 E=     -391.4744441466 steps=  757 RMS= 0.96888E-03 Markov E=    -409.6617464     t=   603401.0
Qu     147484 E=     -409.6617682338 steps=  998 RMS= 0.86584E-03 Markov E=    -409.6617464     t=   603404.6
Qu     147485 E=     -390.2079890335 steps=  777 RMS= 0.98275E-03 Markov E=    -409.6617682     t=   603407.2
Qu     147486 E=     -403.5900598629 steps=  452 RMS= 0.95162E-03 Markov E=    -409.6617682     t=   603408.5
Qu     147487 E=     -409.6617003649 steps=  357 RMS= 0.89738E-03 Markov E=    -409.6617682     t=   603409.5
Qu     147488 E=     -409.6617212353 steps=  666 RMS= 0.91886E-03 Markov E=    -409.6617004     t=   603411.7
Qu     147489 E=     -396.0719147311 steps=  386 RMS= 0.75226E-03 Markov E=    -409.6617212     t=   603412.8
Qu     147490 E=     -397.1955175105 steps=  748 RMS= 0.81049E-03 Markov E=    -409.6617212     t=   603415.4
Qu     147491 E=     3320.6012740917 steps=  845 RMS= 0.91708E-03 Markov E=    -409.6617212     t=   603418.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147492  did not converge
Qu     147492 E=   407369.6248820220 steps= 5786 RMS= 0.15679E-01 Markov E=    -409.6617212     t=   603444.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147493  did not converge
Qu     147493 E=     -387.1403085355 steps=  988 RMS= 0.13150     Markov E=    -409.6617212     t=   603448.5
Qu     147494 E=     -409.6617490315 steps=  361 RMS= 0.83455E-03 Markov E=    -409.6617212     t=   603449.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147495  did not converge
Qu     147495 E=     -396.5215157366 steps=  989 RMS= 0.48007E-02 Markov E=    -409.6617490     t=   603453.2
Qu     147496 E=     -386.2439843798 steps=  563 RMS= 0.81076E-03 Markov E=    -409.6617490     t=   603454.9
Qu     147497 E=     -400.1189182473 steps=  635 RMS= 0.97161E-03 Markov E=    -409.6617490     t=   603457.0
Qu     147498 E=     -399.1360977862 steps=  505 RMS= 0.98689E-03 Markov E=    -409.6617490     t=   603458.6
Qu     147499 E=     3266.0764594184 steps=  475 RMS= 0.74163E-03 Markov E=    -409.6617490     t=   603460.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147500  did not converge
Qu     147500 E=     -409.5436212094 steps=  987 RMS= 0.10812     Markov E=    -409.6617490     t=   603463.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     147501 E=     -395.7101813680 steps=  619 RMS= 0.98109E-03 Markov E=    -409.5436212     t=   603465.9
Qu     147502 E=     -388.7814997659 steps=  582 RMS= 0.86954E-03 Markov E=    -409.5436212     t=   603467.7
Qu     147503 E=     -403.3131950060 steps=  765 RMS= 0.75466E-03 Markov E=    -409.5436212     t=   603470.4
Qu     147504 E=     -403.3132236090 steps=  437 RMS= 0.83668E-03 Markov E=    -409.5436212     t=   603471.6
Qu     147505 E=     -398.3714974080 steps=  753 RMS= 0.95202E-03 Markov E=    -409.5436212     t=   603474.2
Qu     147506 E=     -409.6617466982 steps= 1002 RMS= 0.97948E-03 Markov E=    -409.5436212     t=   603477.9
Qu     147507 E=     -398.3871754020 steps=  689 RMS= 0.97163E-03 Markov E=    -409.6617467     t=   603480.3
Qu     147508 E=     -398.3504440651 steps=  673 RMS= 0.88368E-03 Markov E=    -409.6617467     t=   603482.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147509  did not converge
Qu     147509 E=     -395.5071252820 steps=  989 RMS=  2.8077     Markov E=    -409.6617467     t=   603486.2
Qu     147510 E=     -407.6993066252 steps=  826 RMS= 0.94259E-03 Markov E=    -409.6617467     t=   603489.1
Qu     147511 E=     -398.3278414990 steps=  833 RMS= 0.85097E-03 Markov E=    -409.6617467     t=   603492.0
Qu     147512 E=     1193.4524526774 steps=  921 RMS= 0.75506E-03 Markov E=    -409.6617467     t=   603495.2
Qu     147513 E=     -409.6617658091 steps=  912 RMS= 0.79999E-03 Markov E=    -409.6617467     t=   603498.6
Qu     147514 E=     -399.0308354890 steps=  438 RMS= 0.97038E-03 Markov E=    -409.6617658     t=   603499.8
Qu     147515 E=   148725.6448825626 steps= 4011 RMS= 0.51134E-03 Markov E=    -409.6617658     t=   603517.3
Qu     147516 E=     -405.6889399627 steps=  432 RMS= 0.98466E-03 Markov E=    -409.6617658     t=   603518.5
Qu     147517 E=     -409.6617385544 steps=  417 RMS= 0.97752E-03 Markov E=    -409.6617658     t=   603519.7
Qu     147518 E=     -401.9234033039 steps=  590 RMS= 0.77300E-03 Markov E=    -409.6617386     t=   603521.6
Qu     147519 E=     -386.9705318124 steps=  725 RMS= 0.99483E-03 Markov E=    -409.6617386     t=   603524.2
Qu     147520 E=     -403.3131940532 steps=  482 RMS= 0.96847E-03 Markov E=    -409.6617386     t=   603525.6
Qu     147521 E=     -398.3725796921 steps=  618 RMS= 0.98851E-03 Markov E=    -409.6617386     t=   603527.6
Qu     147522 E=     -404.5786612983 steps=  765 RMS= 0.78082E-03 Markov E=    -409.6617386     t=   603530.2
Qu     147523 E=     -362.7622361080 steps=  817 RMS= 0.54262E-03 Markov E=    -409.6617386     t=   603533.1
WARNING - Quench  147524  did not converge
Qu     147524 E=  1068806.7174137810 steps=10000 RMS= 0.71401     Markov E=    -409.6617386     t=   603578.0
WARNING - Quench  147525  did not converge
Qu     147525 E=   919924.4171635931 steps=10000 RMS= 0.68566     Markov E=    -409.6617386     t=   603622.7
Qu     147526 E=     -398.2786504939 steps=  666 RMS= 0.96677E-03 Markov E=    -409.6617386     t=   603624.8
Qu     147527 E=     -401.9233910812 steps=  435 RMS= 0.92487E-03 Markov E=    -409.6617386     t=   603626.1
Qu     147528 E=     -409.6617518204 steps=  500 RMS= 0.99432E-03 Markov E=    -409.6617386     t=   603627.6
Qu     147529 E=     -396.7333899435 steps=  926 RMS= 0.81017E-03 Markov E=    -409.6617518     t=   603631.0
Qu     147530 E=     -409.6617662837 steps=  717 RMS= 0.87181E-03 Markov E=    -409.6617518     t=   603633.4
Qu     147531 E=     -398.3712292204 steps=  671 RMS= 0.98215E-03 Markov E=    -409.6617663     t=   603635.7
Qu     147532 E=     -401.9233797876 steps=  371 RMS= 0.81633E-03 Markov E=    -409.6617663     t=   603636.7
Qu     147533 E=     -399.8883304442 steps=  431 RMS= 0.94298E-03 Markov E=    -409.6617663     t=   603637.9
Qu     147534 E=     -401.7822037699 steps=  433 RMS= 0.99879E-03 Markov E=    -409.6617663     t=   603639.2
Qu     147535 E=     -403.5900796532 steps=  563 RMS= 0.82763E-03 Markov E=    -409.6617663     t=   603641.0
Qu     147536 E=     -388.3742774507 steps=  703 RMS= 0.83414E-03 Markov E=    -409.6617663     t=   603643.4
Qu     147537 E=     -403.3866372318 steps=  650 RMS= 0.81461E-03 Markov E=    -409.6617663     t=   603645.5
Qu     147538 E=     -398.3504881668 steps=  667 RMS= 0.81000E-03 Markov E=    -409.6617663     t=   603647.8
Qu     147539 E=     -398.6588135181 steps=  794 RMS= 0.95906E-03 Markov E=    -409.6617663     t=   603650.5
Qu     147540 E=     -395.5285272541 steps=  891 RMS= 0.83984E-03 Markov E=    -409.6617663     t=   603653.6
Qu     147541 E=     -397.8687152170 steps=  442 RMS= 0.95290E-03 Markov E=    -409.6617663     t=   603654.9
Qu     147542 E=     -396.4030562873 steps=  746 RMS= 0.88168E-03 Markov E=    -409.6617663     t=   603657.4
Qu     147543 E=     -396.9232193053 steps=  739 RMS= 0.94883E-03 Markov E=    -409.6617663     t=   603660.0
Qu     147544 E=     -398.7356644108 steps=  559 RMS= 0.98007E-03 Markov E=    -409.6617663     t=   603661.8
Qu     147545 E=     -409.6617650788 steps=  757 RMS= 0.88652E-03 Markov E=    -409.6617663     t=   603664.4
Qu     147546 E=     -403.3226159108 steps=  777 RMS= 0.91799E-03 Markov E=    -409.6617651     t=   603667.1
Qu     147547 E=     -409.6617373312 steps=  283 RMS= 0.78052E-03 Markov E=    -409.6617651     t=   603667.8
Qu     147548 E=     -389.2500481034 steps=  717 RMS= 0.99117E-03 Markov E=    -409.6617373     t=   603670.2
Qu     147549 E=     -386.5528517856 steps=  499 RMS= 0.84780E-03 Markov E=    -409.6617373     t=   603671.7
Qu     147550 E=     2973.0830133141 steps=  639 RMS= 0.99149E-03 Markov E=    -409.6617373     t=   603673.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     147551 E=     -404.5444211446 steps=  903 RMS= 0.83754E-03 Markov E=    -409.6617373     t=   603677.1
Qu     147552 E=     -409.6617443304 steps=  448 RMS= 0.66630E-03 Markov E=    -409.6617373     t=   603678.4
Qu     147553 E=     -403.3866379831 steps=  795 RMS= 0.99591E-03 Markov E=    -409.6617443     t=   603681.3
Qu     147554 E=     -406.3254808753 steps=  411 RMS= 0.80393E-03 Markov E=    -409.6617443     t=   603682.4
Qu     147555 E=     -409.6617511609 steps=  287 RMS= 0.96763E-03 Markov E=    -409.6617443     t=   603683.1
Qu     147556 E=     -409.6636108287 steps=  717 RMS= 0.92430E-03 Markov E=    -409.6617512     t=   603685.5
Qu     147557 E=     -400.8294880605 steps=  370 RMS= 0.94091E-03 Markov E=    -409.6636108     t=   603686.5
Qu     147558 E=     -398.3722399386 steps=  565 RMS= 0.99068E-03 Markov E=    -409.6636108     t=   603688.3
Qu     147559 E=     -409.6617568369 steps=  598 RMS= 0.96131E-03 Markov E=    -409.6636108     t=   603690.3
Qu     147560 E=     -409.6617648318 steps=  450 RMS= 0.99418E-03 Markov E=    -409.6617568     t=   603691.6
Qu     147561 E=     -409.6617603995 steps=  763 RMS= 0.74763E-03 Markov E=    -409.6617648     t=   603694.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147562  did not converge
Qu     147562 E=   418576.6089564125 steps= 6510 RMS= 0.26960E-02 Markov E=    -409.6617604     t=   603723.6
Qu     147563 E=     -409.6617657953 steps=  685 RMS= 0.90886E-03 Markov E=    -409.6617604     t=   603726.0
Qu     147564 E=     -405.6889435609 steps=  421 RMS= 0.84969E-03 Markov E=    -409.6617658     t=   603727.1
Qu     147565 E=     -409.6617452400 steps=  319 RMS= 0.95495E-03 Markov E=    -409.6617658     t=   603727.9
Qu     147566 E=     -394.7605493851 steps=  551 RMS= 0.93887E-03 Markov E=    -409.6617452     t=   603729.7
Qu     147567 E=     -409.6617637846 steps=  423 RMS= 0.84754E-03 Markov E=    -409.6617452     t=   603730.9
Qu     147568 E=     -384.3838765908 steps=  823 RMS= 0.64672E-03 Markov E=    -409.6617638     t=   603733.7
Qu     147569 E=     -411.7415439780 steps=  451 RMS= 0.96455E-03 Markov E=    -409.6617638     t=   603735.0
Qu     147570 E=     -407.0166649940 steps=  394 RMS= 0.99239E-03 Markov E=    -411.7415440     t=   603736.1
Qu     147571 E=     2089.3288775404 steps=  661 RMS= 0.90914E-03 Markov E=    -411.7415440     t=   603738.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147572  did not converge
Qu     147572 E=   418580.4714484303 steps= 6819 RMS= 0.71387E-02 Markov E=    -411.7415440     t=   603769.0
Qu     147573 E=     -411.7416205605 steps=  415 RMS= 0.90075E-03 Markov E=    -411.7415440     t=   603770.2
Qu     147574 E=     -411.7416007615 steps=  359 RMS= 0.95590E-03 Markov E=    -411.7416206     t=   603771.1
Qu     147575 E=     -384.0852858882 steps=  630 RMS= 0.93488E-03 Markov E=    -411.7416008     t=   603773.2
Qu     147576 E=     -387.9028122882 steps=  772 RMS= 0.72998E-03 Markov E=    -411.7416008     t=   603775.9
Qu     147577 E=     -411.7417275555 steps=  456 RMS= 0.93136E-03 Markov E=    -411.7416008     t=   603777.2
Qu     147578 E=     -411.7416272364 steps=  782 RMS= 0.99380E-03 Markov E=    -411.7417276     t=   603780.0
Qu     147579 E=     -411.7416513619 steps=  517 RMS= 0.86650E-03 Markov E=    -411.7416272     t=   603781.5
Qu     147580 E=     -411.7416119171 steps=  564 RMS= 0.98073E-03 Markov E=    -411.7416514     t=   603783.3
Qu     147581 E=     -392.6725287744 steps=  570 RMS= 0.88585E-03 Markov E=    -411.7416119     t=   603785.2
Qu     147582 E=     -411.7416220202 steps=  426 RMS= 0.86254E-03 Markov E=    -411.7416119     t=   603786.4
Qu     147583 E=     -411.7416163617 steps=  491 RMS= 0.96789E-03 Markov E=    -411.7416220     t=   603787.9
Qu     147584 E=     -411.7416196760 steps=  296 RMS= 0.93138E-03 Markov E=    -411.7416164     t=   603788.6
Qu     147585 E=     -407.3549062396 steps=  593 RMS= 0.94762E-03 Markov E=    -411.7416197     t=   603790.6
Qu     147586 E=     -411.7416080208 steps=  326 RMS= 0.96351E-03 Markov E=    -411.7416197     t=   603791.4
Qu     147587 E=     -408.3213736826 steps=  512 RMS= 0.98927E-03 Markov E=    -411.7416080     t=   603792.9
Qu     147588 E=     -411.7416184629 steps=  388 RMS= 0.82191E-03 Markov E=    -411.7416080     t=   603794.0
Qu     147589 E=     -407.0166897558 steps=  472 RMS= 0.75639E-03 Markov E=    -411.7416185     t=   603795.4
Qu     147590 E=     -406.6648153852 steps=  571 RMS= 0.95371E-03 Markov E=    -411.7416185     t=   603797.1
Qu     147591 E=     -407.0166794227 steps=  392 RMS= 0.73691E-03 Markov E=    -411.7416185     t=   603798.2
Qu     147592 E=     -407.0362163656 steps=  486 RMS= 0.93936E-03 Markov E=    -411.7416185     t=   603799.7
Qu     147593 E=     -407.6388822888 steps=  644 RMS= 0.82627E-03 Markov E=    -411.7416185     t=   603801.8
Qu     147594 E=     -400.8276842183 steps=  541 RMS= 0.95353E-03 Markov E=    -411.7416185     t=   603803.5
Qu     147595 E=     -393.8592789963 steps=  816 RMS= 0.97313E-03 Markov E=    -411.7416185     t=   603806.4
Qu     147596 E=     2926.3957445289 steps=  958 RMS= 0.78521E-03 Markov E=    -411.7416185     t=   603809.8
Qu     147597 E=     -407.3525136962 steps=  586 RMS= 0.93327E-03 Markov E=    -411.7416185     t=   603811.7
Qu     147598 E=     -407.3730204478 steps=  505 RMS= 0.93437E-03 Markov E=    -411.7416185     t=   603813.2
Qu     147599 E=     -411.7416182430 steps=  338 RMS= 0.77491E-03 Markov E=    -411.7416185     t=   603814.1
Qu     147600 E=     -411.7416127783 steps=  253 RMS= 0.78035E-03 Markov E=    -411.7416182     t=   603814.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     147601 E=     -382.0301047389 steps=  572 RMS= 0.93308E-03 Markov E=    -411.7416128     t=   603816.6
Qu     147602 E=     -411.7298140544 steps=  671 RMS= 0.80429E-03 Markov E=    -411.7416128     t=   603818.8
Qu     147603 E=     -388.5382503390 steps=  495 RMS= 0.93453E-03 Markov E=    -411.7298141     t=   603820.2
Qu     147604 E=     -411.7416355948 steps=  770 RMS= 0.92255E-03 Markov E=    -411.7298141     t=   603823.0
Qu     147605 E=     -407.3126860590 steps=  609 RMS= 0.95660E-03 Markov E=    -411.7416356     t=   603824.9
Qu     147606 E=     -399.9461047793 steps=  549 RMS= 0.83334E-03 Markov E=    -411.7416356     t=   603826.7
Qu     147607 E=     -402.7634684193 steps=  488 RMS= 0.98806E-03 Markov E=    -411.7416356     t=   603828.1
Qu     147608 E=     -399.0161057431 steps=  689 RMS= 0.94389E-03 Markov E=    -411.7416356     t=   603830.5
Qu     147609 E=     -407.0166823977 steps=  419 RMS= 0.98227E-03 Markov E=    -411.7416356     t=   603831.7
Qu     147610 E=     -393.2740834654 steps=  479 RMS= 0.95097E-03 Markov E=    -411.7416356     t=   603833.1
Qu     147611 E=     -407.3525604204 steps=  469 RMS= 0.76040E-03 Markov E=    -411.7416356     t=   603834.5
Qu     147612 E=     -388.2503041908 steps=  842 RMS= 0.86770E-03 Markov E=    -411.7416356     t=   603837.4
Qu     147613 E=     -411.7416184843 steps=  384 RMS= 0.82060E-03 Markov E=    -411.7416356     t=   603838.5
WARNING - Quench  147614  did not converge
Qu     147614 E=  1003916.9173661540 steps=10000 RMS=  4.2760     Markov E=    -411.7416185     t=   603882.9
Qu     147615 E=     -401.0102284825 steps=  678 RMS= 0.97931E-03 Markov E=    -411.7416185     t=   603885.2
Qu     147616 E=     -411.7416305974 steps=  498 RMS= 0.82150E-03 Markov E=    -411.7416185     t=   603886.7
Qu     147617 E=     -407.3525532409 steps=  565 RMS= 0.98561E-03 Markov E=    -411.7416306     t=   603888.5
Qu     147618 E=     -412.1369534561 steps=  751 RMS= 0.72031E-03 Markov E=    -411.7416306     t=   603891.1
Qu     147619 E=     -407.3779649093 steps=  443 RMS= 0.97666E-03 Markov E=    -412.1369535     t=   603892.4
Qu     147620 E=     -407.3525324996 steps=  455 RMS= 0.90921E-03 Markov E=    -412.1369535     t=   603893.7
Qu     147621 E=     -389.5542227922 steps=  734 RMS= 0.82663E-03 Markov E=    -412.1369535     t=   603896.2
Qu     147622 E=     -407.3525111558 steps=  434 RMS= 0.98359E-03 Markov E=    -412.1369535     t=   603897.5
WARNING - Quench  147623  did not converge
Qu     147623 E=   407365.9921339430 steps=10000 RMS= 0.72330     Markov E=    -412.1369535     t=   603943.1
Qu     147624 E=     -407.3609364538 steps=  513 RMS= 0.97314E-03 Markov E=    -412.1369535     t=   603944.6
Qu     147625 E=     -379.9074719541 steps=  723 RMS= 0.91050E-03 Markov E=    -412.1369535     t=   603947.2
Qu     147626 E=     -412.1369456683 steps=  474 RMS= 0.70691E-03 Markov E=    -412.1369535     t=   603948.5
Qu     147627 E=     -411.7416161173 steps=  689 RMS= 0.82650E-03 Markov E=    -412.1369457     t=   603950.9
Qu     147628 E=     -411.7416684669 steps=  916 RMS= 0.79367E-03 Markov E=    -411.7416161     t=   603954.3
Qu     147629 E=     -394.7889140022 steps=  453 RMS= 0.82424E-03 Markov E=    -411.7416685     t=   603955.6
Qu     147630 E=     -411.7416209734 steps=  353 RMS= 0.96223E-03 Markov E=    -411.7416685     t=   603956.5
Qu     147631 E=     -388.1708133184 steps=  701 RMS= 0.87905E-03 Markov E=    -411.7416210     t=   603958.9
Qu     147632 E=     -381.9940800928 steps=  694 RMS= 0.89688E-03 Markov E=    -411.7416210     t=   603961.2
Qu     147633 E=     -411.7416303451 steps=  357 RMS= 0.78400E-03 Markov E=    -411.7416210     t=   603962.2
Qu     147634 E=     -413.1031972653 steps=  960 RMS= 0.90694E-03 Markov E=    -411.7416303     t=   603965.7
Qu     147635 E=     -399.8201485749 steps=  414 RMS= 0.78669E-03 Markov E=    -413.1031973     t=   603966.8
Qu     147636 E=     -412.1418454009 steps=  775 RMS= 0.98891E-03 Markov E=    -413.1031973     t=   603969.5
Qu     147637 E=     -399.7594210404 steps=  614 RMS= 0.93194E-03 Markov E=    -412.1418454     t=   603971.5
Qu     147638 E=     -395.9655893963 steps=  834 RMS= 0.95084E-03 Markov E=    -412.1418454     t=   603974.3
Qu     147639 E=     3321.2984729565 steps=  879 RMS= 0.83075E-03 Markov E=    -412.1418454     t=   603977.5
Qu     147640 E=     -399.4174520095 steps=  715 RMS= 0.75979E-03 Markov E=    -412.1418454     t=   603980.0
Qu     147641 E=     -399.3124980333 steps=  375 RMS= 0.95590E-03 Markov E=    -412.1418454     t=   603981.1
Qu     147642 E=     -381.6285121162 steps=  898 RMS= 0.52284E-03 Markov E=    -412.1418454     t=   603984.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147643  did not converge
Qu     147643 E=   612786.2251356578 steps= 5252 RMS= 0.12576E-01 Markov E=    -412.1418454     t=   604008.0
Qu     147644 E=     -393.1016707144 steps=  838 RMS= 0.84768E-03 Markov E=    -412.1418454     t=   604010.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147645  did not converge
Qu     147645 E=   942165.2820021112 steps= 8114 RMS= 0.20897E-01 Markov E=    -412.1418454     t=   604047.9
Qu     147646 E=     -399.7594044088 steps=  376 RMS= 0.95536E-03 Markov E=    -412.1418454     t=   604049.0
Qu     147647 E=     -393.1837833204 steps=  691 RMS= 0.87186E-03 Markov E=    -412.1418454     t=   604051.3
Qu     147648 E=     -396.2463396644 steps=  639 RMS= 0.97486E-03 Markov E=    -412.1418454     t=   604053.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147649  did not converge
Qu     147649 E=   919923.6427207717 steps= 9196 RMS= 0.30096E-01 Markov E=    -412.1418454     t=   604094.5
Qu     147650 E=     -407.3525331571 steps=  426 RMS= 0.92551E-03 Markov E=    -412.1418454     t=   604095.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     147651 E=     -396.6021036167 steps=  731 RMS= 0.54693E-03 Markov E=    -412.1418454     t=   604098.1
Qu     147652 E=     -389.2938767096 steps=  708 RMS= 0.64410E-03 Markov E=    -412.1418454     t=   604100.5
Qu     147653 E=     -407.3525416135 steps=  402 RMS= 0.95459E-03 Markov E=    -412.1418454     t=   604101.7
Qu     147654 E=     -396.5475690761 steps=  690 RMS= 0.88584E-03 Markov E=    -412.1418454     t=   604103.9
Qu     147655 E=     -407.0776401417 steps=  762 RMS= 0.80977E-03 Markov E=    -412.1418454     t=   604106.5
Qu     147656 E=     -399.8264932317 steps=  618 RMS= 0.92533E-03 Markov E=    -412.1418454     t=   604108.5
Qu     147657 E=     -385.1986987848 steps=  681 RMS= 0.98107E-03 Markov E=    -412.1418454     t=   604110.8
Qu     147658 E=     -407.3525554415 steps=  600 RMS= 0.89939E-03 Markov E=    -412.1418454     t=   604112.8
Qu     147659 E=     -387.2469516404 steps=  819 RMS= 0.72777E-03 Markov E=    -412.1418454     t=   604115.6
Qu     147660 E=     2973.8319294323 steps=  814 RMS= 0.90227E-03 Markov E=    -412.1418454     t=   604118.5
Qu     147661 E=     -398.2189308337 steps=  587 RMS= 0.91474E-03 Markov E=    -412.1418454     t=   604120.4
Qu     147662 E=     -381.8805424843 steps=  517 RMS= 0.97136E-03 Markov E=    -412.1418454     t=   604122.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147663  did not converge
Qu     147663 E=   557871.2655831210 steps= 5196 RMS= 0.12039E-01 Markov E=    -412.1418454     t=   604145.3
Qu     147664 E=     -407.3525142602 steps=  416 RMS= 0.87755E-03 Markov E=    -412.1418454     t=   604146.5
Qu     147665 E=     -405.0680380570 steps=  415 RMS= 0.98776E-03 Markov E=    -407.3525143     t=   604147.6
Qu     147666 E=     -384.0998231799 steps=  764 RMS= 0.95247E-03 Markov E=    -407.3525143     t=   604150.3
Qu     147667 E=     -399.4256757115 steps=  424 RMS= 0.98085E-03 Markov E=    -407.3525143     t=   604151.5
Qu     147668 E=     -401.7874142282 steps=  704 RMS= 0.83189E-03 Markov E=    -407.3525143     t=   604153.9
Qu     147669 E=     -407.0166610959 steps=  391 RMS= 0.96562E-03 Markov E=    -407.3525143     t=   604155.0
Qu     147670 E=     -407.3525278836 steps=  467 RMS= 0.99685E-03 Markov E=    -407.0166611     t=   604156.4
Qu     147671 E=     -407.3824406174 steps=  841 RMS= 0.92724E-03 Markov E=    -407.3525279     t=   604159.3
Qu     147672 E=     -398.4457396094 steps=  878 RMS= 0.74769E-03 Markov E=    -407.3824406     t=   604162.5
Qu     147673 E=     -407.3525033731 steps=  328 RMS= 0.95018E-03 Markov E=    -407.3824406     t=   604163.3
Qu     147674 E=     -407.3656485249 steps=  671 RMS= 0.93671E-03 Markov E=    -407.3525034     t=   604165.6
Qu     147675 E=     -386.4899412604 steps=  686 RMS= 0.81607E-03 Markov E=    -407.3656485     t=   604167.9
Qu     147676 E=     -412.0797835472 steps=  525 RMS= 0.78902E-03 Markov E=    -407.3656485     t=   604169.5
Qu     147677 E=     -400.1104559976 steps=  614 RMS= 0.80962E-03 Markov E=    -412.0797835     t=   604171.6
Qu     147678 E=     -404.6978972798 steps=  437 RMS= 0.98415E-03 Markov E=    -412.0797835     t=   604172.8
Qu     147679 E=     -384.5812522304 steps=  634 RMS= 0.72470E-03 Markov E=    -412.0797835     t=   604174.8
Qu     147680 E=     -407.8120139739 steps=  831 RMS= 0.83442E-03 Markov E=    -412.0797835     t=   604177.8
Qu     147681 E=     -407.4738293799 steps=  452 RMS= 0.82386E-03 Markov E=    -412.0797835     t=   604179.1
Qu     147682 E=     -378.2961031858 steps=  551 RMS= 0.96588E-03 Markov E=    -412.0797835     t=   604180.8
Qu     147683 E=     -407.4758739113 steps=  506 RMS= 0.95820E-03 Markov E=    -412.0797835     t=   604182.3
Qu     147684 E=     -411.8934649655 steps=  592 RMS= 0.89212E-03 Markov E=    -412.0797835     t=   604184.2
Qu     147685 E=     -407.7058022499 steps=  404 RMS= 0.94939E-03 Markov E=    -411.8934650     t=   604185.3
Qu     147686 E=     -407.8148748189 steps=  618 RMS= 0.92418E-03 Markov E=    -411.8934650     t=   604187.3
Qu     147687 E=     -396.2574860515 steps=  691 RMS= 0.70207E-03 Markov E=    -411.8934650     t=   604189.7
Qu     147688 E=     -412.0797725558 steps=  329 RMS= 0.98960E-03 Markov E=    -411.8934650     t=   604190.6
Qu     147689 E=     -396.1928050843 steps=  892 RMS= 0.86816E-03 Markov E=    -412.0797726     t=   604193.9
Qu     147690 E=     -412.0797741533 steps=  328 RMS= 0.89235E-03 Markov E=    -412.0797726     t=   604194.7
Qu     147691 E=     -407.4738280500 steps=  627 RMS= 0.61621E-03 Markov E=    -412.0797742     t=   604196.8
Qu     147692 E=     -411.7416280676 steps=  423 RMS= 0.96097E-03 Markov E=    -412.0797742     t=   604198.0
Qu     147693 E=     -408.4122114370 steps=  547 RMS= 0.89917E-03 Markov E=    -411.7416281     t=   604199.7
Qu     147694 E=     -411.7416122979 steps=  324 RMS= 0.98111E-03 Markov E=    -411.7416281     t=   604200.5
Qu     147695 E=     -384.9063434472 steps=  611 RMS= 0.97884E-03 Markov E=    -411.7416123     t=   604202.5
Qu     147696 E=     -403.1757778793 steps=  676 RMS= 0.77675E-03 Markov E=    -411.7416123     t=   604204.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147697  did not converge
Qu     147697 E=  1108310.8882782490 steps= 7587 RMS= 0.80091E-02 Markov E=    -411.7416123     t=   604237.7
Qu     147698 E=     -411.7416336937 steps=  372 RMS= 0.90034E-03 Markov E=    -411.7416123     t=   604238.7
Qu     147699 E=     -411.7416361585 steps= 1094 RMS= 0.95895E-03 Markov E=    -411.7416337     t=   604242.7
Qu     147700 E=     -410.3506483866 steps=  397 RMS= 0.94458E-03 Markov E=    -411.7416362     t=   604243.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     147701 E=     -399.9461051106 steps=  576 RMS= 0.84428E-03 Markov E=    -411.7416362     t=   604245.8
Qu     147702 E=     -411.7416098085 steps=  325 RMS= 0.99841E-03 Markov E=    -411.7416362     t=   604246.6
Qu     147703 E=     -407.0166899004 steps=  367 RMS= 0.97826E-03 Markov E=    -411.7416098     t=   604247.6
Qu     147704 E=     -397.2190766151 steps=  511 RMS= 0.94154E-03 Markov E=    -411.7416098     t=   604249.1
Qu     147705 E=     -407.0167044458 steps=  462 RMS= 0.74712E-03 Markov E=    -411.7416098     t=   604250.5
Qu     147706 E=     -411.7416118795 steps=  422 RMS= 0.96424E-03 Markov E=    -411.7416098     t=   604251.7
Qu     147707 E=     -411.7415985522 steps=  343 RMS= 0.91742E-03 Markov E=    -411.7416119     t=   604252.6
Qu     147708 E=     -401.6730090044 steps=  502 RMS= 0.94595E-03 Markov E=    -411.7415986     t=   604254.1
Qu     147709 E=     -407.0166836606 steps=  425 RMS= 0.88516E-03 Markov E=    -411.7415986     t=   604255.3
Qu     147710 E=     -391.3969287789 steps=  450 RMS= 0.84899E-03 Markov E=    -411.7415986     t=   604256.6
Qu     147711 E=     -411.7416093426 steps=  395 RMS= 0.88063E-03 Markov E=    -411.7415986     t=   604257.7
Qu     147712 E=     -399.8584235925 steps=  696 RMS= 0.79838E-03 Markov E=    -411.7416093     t=   604260.0
Qu     147713 E=     -401.1459049461 steps=  484 RMS= 0.77540E-03 Markov E=    -411.7416093     t=   604261.5
Qu     147714 E=     -393.9455502796 steps=  696 RMS= 0.93627E-03 Markov E=    -411.7416093     t=   604263.9
Qu     147715 E=     -393.5882758156 steps=  742 RMS= 0.85499E-03 Markov E=    -411.7416093     t=   604266.4
Qu     147716 E=     -387.7548520285 steps=  732 RMS= 0.82312E-03 Markov E=    -411.7416093     t=   604268.9
Qu     147717 E=     -399.1403661712 steps=  426 RMS= 0.84672E-03 Markov E=    -411.7416093     t=   604270.2
Qu     147718 E=     -411.7416093488 steps=  341 RMS= 0.79506E-03 Markov E=    -411.7416093     t=   604271.0
Qu     147719 E=     -411.7416046692 steps=  351 RMS= 0.94742E-03 Markov E=    -411.7416093     t=   604272.0
Qu     147720 E=     -385.7715257675 steps=  839 RMS= 0.92433E-03 Markov E=    -411.7416047     t=   604274.9
Qu     147721 E=     -401.6730070994 steps=  364 RMS= 0.82919E-03 Markov E=    -411.7416047     t=   604275.9
Qu     147722 E=     -411.7416128058 steps=  391 RMS= 0.86716E-03 Markov E=    -411.7416047     t=   604277.0
Qu     147723 E=     -410.3506574654 steps=  427 RMS= 0.84814E-03 Markov E=    -411.7416128     t=   604278.2
Qu     147724 E=     -411.7416245024 steps=  417 RMS= 0.91010E-03 Markov E=    -411.7416128     t=   604279.3
Qu     147725 E=     -407.0167020440 steps=  463 RMS= 0.98630E-03 Markov E=    -411.7416245     t=   604280.7
Qu     147726 E=     -411.7416238523 steps=  324 RMS= 0.70569E-03 Markov E=    -411.7416245     t=   604281.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147727  did not converge
Qu     147727 E=     1607.8654926187 steps=  119 RMS=  14959.     Markov E=    -411.7416239     t=   604282.7
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     147728 E=     -384.6155773869 steps=  779 RMS= 0.65684E-03 Markov E=    -411.7416239     t=   604285.5
Qu     147729 E=     -407.3777930878 steps=  572 RMS= 0.96793E-03 Markov E=    -411.7416239     t=   604287.3
Qu     147730 E=     -392.9190260372 steps=  762 RMS= 0.94605E-03 Markov E=    -411.7416239     t=   604289.8
Qu     147731 E=     -411.7416172211 steps=  467 RMS= 0.89529E-03 Markov E=    -411.7416239     t=   604291.2
Qu     147732 E=     1583.6027616278 steps=  753 RMS= 0.91235E-03 Markov E=    -411.7416172     t=   604293.7
Qu     147733 E=     -401.6733451556 steps=  501 RMS= 0.88083E-03 Markov E=    -411.7416172     t=   604295.2
Qu     147734 E=     -401.6729983493 steps=  356 RMS= 0.96453E-03 Markov E=    -411.7416172     t=   604296.2
Qu     147735 E=     -386.9668788693 steps= 1228 RMS= 0.89310E-03 Markov E=    -411.7416172     t=   604300.7
Qu     147736 E=     -405.8861314429 steps=  427 RMS= 0.92402E-03 Markov E=    -411.7416172     t=   604301.9
Qu     147737 E=     -407.0166955861 steps=  431 RMS= 0.97072E-03 Markov E=    -411.7416172     t=   604303.2
Qu     147738 E=     -407.0362240239 steps=  691 RMS= 0.75758E-03 Markov E=    -411.7416172     t=   604305.5
Qu     147739 E=     -410.5951254200 steps=  830 RMS= 0.99375E-03 Markov E=    -411.7416172     t=   604308.4
Qu     147740 E=     -393.5415762569 steps=  651 RMS= 0.95690E-03 Markov E=    -410.5951254     t=   604310.5
Qu     147741 E=     -411.7416215648 steps=  602 RMS= 0.83579E-03 Markov E=    -410.5951254     t=   604312.5
Qu     147742 E=     -393.1017185983 steps=  828 RMS= 0.89239E-03 Markov E=    -411.7416216     t=   604315.4
Qu     147743 E=     -411.7416160525 steps=  430 RMS= 0.93085E-03 Markov E=    -411.7416216     t=   604316.6
Qu     147744 E=     -401.5366990653 steps=  464 RMS= 0.90948E-03 Markov E=    -411.7416161     t=   604318.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147745  did not converge
Qu     147745 E=   407360.2036843297 steps= 6932 RMS= 0.65241E-02 Markov E=    -411.7416161     t=   604349.4
Qu     147746 E=     -389.8989661042 steps=  710 RMS= 0.99103E-03 Markov E=    -411.7416161     t=   604351.8
Qu     147747 E=     -404.6176608599 steps=  444 RMS= 0.99478E-03 Markov E=    -411.7416161     t=   604353.1
Qu     147748 E=     -403.9211821886 steps=  530 RMS= 0.97076E-03 Markov E=    -411.7416161     t=   604354.7
Qu     147749 E=     -407.0166894639 steps=  418 RMS= 0.97448E-03 Markov E=    -411.7416161     t=   604355.9
Qu     147750 E=     -411.7416539993 steps=  504 RMS= 0.87086E-03 Markov E=    -411.7416161     t=   604357.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     147751 E=     -411.7416219279 steps=  387 RMS= 0.96569E-03 Markov E=    -411.7416540     t=   604358.5
Qu     147752 E=     -411.7416201205 steps=  476 RMS= 0.81813E-03 Markov E=    -411.7416219     t=   604359.9
Qu     147753 E=     -407.0167681555 steps=  551 RMS= 0.94710E-03 Markov E=    -411.7416201     t=   604361.7
Qu     147754 E=     -400.7749052632 steps=  737 RMS= 0.77475E-03 Markov E=    -411.7416201     t=   604364.3
Qu     147755 E=     -411.7415984183 steps=  404 RMS= 0.85744E-03 Markov E=    -411.7416201     t=   604365.4
Qu     147756 E=     -411.7416094469 steps=  396 RMS= 0.96120E-03 Markov E=    -411.7415984     t=   604366.5
Qu     147757 E=     -411.7415943169 steps=  406 RMS= 0.99731E-03 Markov E=    -411.7416094     t=   604367.6
Qu     147758 E=     -394.2728664766 steps=  586 RMS= 0.82635E-03 Markov E=    -411.7415943     t=   604369.5
Qu     147759 E=     -411.7415916982 steps=  374 RMS= 0.93349E-03 Markov E=    -411.7415943     t=   604370.5
Qu     147760 E=     -399.9461082604 steps=  536 RMS= 0.92263E-03 Markov E=    -411.7415917     t=   604372.2
Qu     147761 E=     -401.1458995977 steps=  398 RMS= 0.86179E-03 Markov E=    -411.7415917     t=   604373.3
Qu     147762 E=     -412.1369599590 steps=  611 RMS= 0.93361E-03 Markov E=    -411.7415917     t=   604375.3
Qu     147763 E=     -401.4637501309 steps=  680 RMS= 0.87463E-03 Markov E=    -412.1369600     t=   604377.6
Qu     147764 E=     -412.1369435996 steps=  319 RMS= 0.95584E-03 Markov E=    -412.1369600     t=   604378.4
Qu     147765 E=     -389.6829997905 steps=  746 RMS= 0.90977E-03 Markov E=    -412.1369436     t=   604381.0
Qu     147766 E=     -396.5925112405 steps=  744 RMS= 0.85893E-03 Markov E=    -412.1369436     t=   604383.6
Qu     147767 E=     -412.1369447931 steps=  392 RMS= 0.96009E-03 Markov E=    -412.1369436     t=   604384.7
Qu     147768 E=     -395.4186102982 steps=  782 RMS= 0.97511E-03 Markov E=    -412.1369448     t=   604387.3
Qu     147769 E=     -412.1369532821 steps=  369 RMS= 0.80702E-03 Markov E=    -412.1369448     t=   604388.3
Qu     147770 E=     -412.1369462540 steps=  382 RMS= 0.99244E-03 Markov E=    -412.1369533     t=   604389.4
Qu     147771 E=     -407.3525554737 steps=  455 RMS= 0.76141E-03 Markov E=    -412.1369463     t=   604390.7
Qu     147772 E=     -406.7536823481 steps=  696 RMS= 0.95690E-03 Markov E=    -412.1369463     t=   604393.0
Qu     147773 E=     -382.9883066570 steps=  702 RMS= 0.91308E-03 Markov E=    -412.1369463     t=   604395.4
Qu     147774 E=     -399.9461047108 steps=  652 RMS= 0.75235E-03 Markov E=    -412.1369463     t=   604397.6
Qu     147775 E=     -390.3160340028 steps=  754 RMS= 0.69798E-03 Markov E=    -412.1369463     t=   604400.2
Qu     147776 E=     -407.3525404535 steps=  439 RMS= 0.96284E-03 Markov E=    -412.1369463     t=   604401.5
Qu     147777 E=     -391.3876947588 steps=  953 RMS= 0.81693E-03 Markov E=    -412.1369463     t=   604404.8
Qu     147778 E=     -393.4256390334 steps=  535 RMS= 0.94950E-03 Markov E=    -412.1369463     t=   604406.4
Qu     147779 E=     -412.1369285032 steps=  341 RMS= 0.98949E-03 Markov E=    -412.1369463     t=   604407.3
Qu     147780 E=     -404.8156791220 steps=  345 RMS= 0.77345E-03 Markov E=    -412.1369285     t=   604408.2
Qu     147781 E=     -412.1369440941 steps=  407 RMS= 0.73623E-03 Markov E=    -412.1369285     t=   604409.4
Qu     147782 E=     -412.1369623665 steps=  390 RMS= 0.84619E-03 Markov E=    -412.1369441     t=   604410.4
Qu     147783 E=     -407.3525351085 steps=  371 RMS= 0.95606E-03 Markov E=    -412.1369624     t=   604411.4
Qu     147784 E=     -407.3614051415 steps=  727 RMS= 0.87554E-03 Markov E=    -412.1369624     t=   604413.9
Qu     147785 E=     -389.8507704103 steps=  658 RMS= 0.97219E-03 Markov E=    -412.1369624     t=   604416.1
Qu     147786 E=     -404.0199526575 steps=  414 RMS= 0.94980E-03 Markov E=    -412.1369624     t=   604417.3
Qu     147787 E=     -412.1773481113 steps=  772 RMS= 0.73306E-03 Markov E=    -412.1369624     t=   604420.0
Qu     147788 E=     -412.1369610089 steps=  489 RMS= 0.84013E-03 Markov E=    -412.1773481     t=   604421.5
Qu     147789 E=     -388.7883969478 steps=  587 RMS= 0.76997E-03 Markov E=    -412.1369610     t=   604423.3
Qu     147790 E=     -407.3525481227 steps=  468 RMS= 0.78824E-03 Markov E=    -412.1369610     t=   604424.7
Qu     147791 E=     -412.1369301038 steps=  385 RMS= 0.94732E-03 Markov E=    -412.1369610     t=   604425.8
Qu     147792 E=     -389.8403795775 steps=  560 RMS= 0.94604E-03 Markov E=    -412.1369301     t=   604427.6
Qu     147793 E=     -412.1369400757 steps=  421 RMS= 0.99325E-03 Markov E=    -412.1369301     t=   604428.8
Qu     147794 E=     -412.1369489684 steps=  471 RMS= 0.96709E-03 Markov E=    -412.1369401     t=   604430.2
Qu     147795 E=     -412.1369585775 steps=  351 RMS= 0.80921E-03 Markov E=    -412.1369490     t=   604431.1
Qu     147796 E=     -412.1369503688 steps=  321 RMS= 0.93364E-03 Markov E=    -412.1369586     t=   604431.9
Qu     147797 E=     -399.6660041789 steps=  906 RMS= 0.97613E-03 Markov E=    -412.1369504     t=   604435.0
Qu     147798 E=     -388.9452636178 steps=  516 RMS= 0.97450E-03 Markov E=    -412.1369504     t=   604436.6
Qu     147799 E=     -407.3525303289 steps=  366 RMS= 0.73141E-03 Markov E=    -412.1369504     t=   604437.6
Qu     147800 E=     -407.3525415193 steps=  383 RMS= 0.94930E-03 Markov E=    -412.1369504     t=   604438.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     147801 E=     -412.1369401236 steps=  239 RMS= 0.97444E-03 Markov E=    -412.1369504     t=   604439.2
Qu     147802 E=     -407.3525374877 steps=  403 RMS= 0.94295E-03 Markov E=    -412.1369401     t=   604440.4
Qu     147803 E=     -407.3524977790 steps=  395 RMS= 0.99526E-03 Markov E=    -412.1369401     t=   604441.4
Qu     147804 E=     -412.1369428850 steps=  341 RMS= 0.86632E-03 Markov E=    -412.1369401     t=   604442.4
Qu     147805 E=     -407.3522464605 steps=  756 RMS= 0.95564E-03 Markov E=    -412.1369429     t=   604445.0
Qu     147806 E=     3310.4147089809 steps=  815 RMS= 0.94899E-03 Markov E=    -412.1369429     t=   604447.9
Qu     147807 E=     -389.5261756462 steps=  741 RMS= 0.80592E-03 Markov E=    -412.1369429     t=   604450.4
Qu     147808 E=     -399.7594070851 steps=  336 RMS= 0.79974E-03 Markov E=    -412.1369429     t=   604451.3
Qu     147809 E=     -373.2347623860 steps=  979 RMS= 0.97639E-03 Markov E=    -412.1369429     t=   604454.7
Qu     147810 E=     -412.1369507687 steps=  343 RMS= 0.78558E-03 Markov E=    -412.1369429     t=   604455.6
Qu     147811 E=     2111.5959334927 steps=  788 RMS= 0.93079E-03 Markov E=    -412.1369508     t=   604458.2
Qu     147812 E=     -407.3525377725 steps=  376 RMS= 0.86828E-03 Markov E=    -412.1369508     t=   604459.2
Qu     147813 E=     -397.6120198242 steps=  572 RMS= 0.99331E-03 Markov E=    -412.1369508     t=   604461.1
Qu     147814 E=     -401.6730023239 steps=  443 RMS= 0.93861E-03 Markov E=    -412.1369508     t=   604462.3
Qu     147815 E=     -407.3525261188 steps=  452 RMS= 0.84944E-03 Markov E=    -412.1369508     t=   604463.7
Qu     147816 E=     -412.1369634826 steps=  738 RMS= 0.76788E-03 Markov E=    -412.1369508     t=   604466.3
Qu     147817 E=     -407.3525503593 steps=  435 RMS= 0.95964E-03 Markov E=    -412.1369635     t=   604467.5
Qu     147818 E=     -396.5313977716 steps=  799 RMS= 0.99750E-03 Markov E=    -412.1369635     t=   604470.2
WARNING - Quench  147819  did not converge
Qu     147819 E=   919929.8090981279 steps=10000 RMS=  2.3726     Markov E=    -412.1369635     t=   604514.5
Qu     147820 E=     -404.7373910127 steps=  372 RMS= 0.93539E-03 Markov E=    -412.1369635     t=   604515.5
Qu     147821 E=     -407.3525446329 steps=  547 RMS= 0.94467E-03 Markov E=    -412.1369635     t=   604517.2
Qu     147822 E=     -405.6251170065 steps= 1413 RMS= 0.99159E-03 Markov E=    -412.1369635     t=   604522.5
Qu     147823 E=     -392.9982581647 steps=  505 RMS= 0.70097E-03 Markov E=    -412.1369635     t=   604524.0
Qu     147824 E=     -401.0207040229 steps=  570 RMS= 0.98646E-03 Markov E=    -412.1369635     t=   604525.9
Qu     147825 E=     -407.3525547100 steps=  405 RMS= 0.83480E-03 Markov E=    -412.1369635     t=   604527.0
Qu     147826 E=     -412.1458727210 steps=  423 RMS= 0.92732E-03 Markov E=    -412.1369635     t=   604528.2
Qu     147827 E=     -384.7920682346 steps=  498 RMS= 0.98450E-03 Markov E=    -412.1458727     t=   604529.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147828  did not converge
Qu     147828 E=   557867.4721247766 steps= 5526 RMS= 0.24702E-01 Markov E=    -412.1458727     t=   604554.6
Qu     147829 E=     -399.7594059215 steps=  397 RMS= 0.77619E-03 Markov E=    -412.1458727     t=   604555.7
Qu     147830 E=     -412.1369191656 steps=  365 RMS= 0.95621E-03 Markov E=    -412.1458727     t=   604556.7
Qu     147831 E=     -407.3525532692 steps=  504 RMS= 0.97561E-03 Markov E=    -412.1369192     t=   604558.2
Qu     147832 E=     -389.1442435946 steps=  610 RMS= 0.98612E-03 Markov E=    -412.1369192     t=   604560.2
Qu     147833 E=     -412.1369814558 steps=  695 RMS= 0.84825E-03 Markov E=    -412.1369192     t=   604562.6
Qu     147834 E=     -407.3525434484 steps=  419 RMS= 0.93510E-03 Markov E=    -412.1369815     t=   604563.8
Qu     147835 E=     -407.3525284313 steps=  455 RMS= 0.81998E-03 Markov E=    -407.3525434     t=   604565.1
Qu     147836 E=     -411.7416037546 steps=  611 RMS= 0.94253E-03 Markov E=    -407.3525284     t=   604567.1
Qu     147837 E=     -403.8363440386 steps=  589 RMS= 0.74378E-03 Markov E=    -411.7416038     t=   604569.0
Qu     147838 E=     -388.4716365648 steps=  761 RMS= 0.93441E-03 Markov E=    -411.7416038     t=   604571.7
Qu     147839 E=     -407.0071268040 steps=  649 RMS= 0.87264E-03 Markov E=    -411.7416038     t=   604573.9
Qu     147840 E=     -411.7416274321 steps=  411 RMS= 0.82409E-03 Markov E=    -411.7416038     t=   604575.1
Qu     147841 E=     -407.0175184303 steps=  619 RMS= 0.99781E-03 Markov E=    -411.7416274     t=   604577.1
Qu     147842 E=     -389.6018939241 steps=  632 RMS= 0.85238E-03 Markov E=    -411.7416274     t=   604579.2
Qu     147843 E=     -411.7415577865 steps=  375 RMS= 0.96581E-03 Markov E=    -411.7416274     t=   604580.2
Qu     147844 E=     -412.1369323815 steps=  366 RMS= 0.84666E-03 Markov E=    -411.7415578     t=   604581.2
Qu     147845 E=     -394.7840384549 steps=  546 RMS= 0.94286E-03 Markov E=    -412.1369324     t=   604582.9
Qu     147846 E=     -412.1369972934 steps=  632 RMS= 0.81626E-03 Markov E=    -412.1369324     t=   604585.0
Qu     147847 E=     -395.1724323739 steps=  476 RMS= 0.96155E-03 Markov E=    -412.1369973     t=   604586.5
Qu     147848 E=     -390.4147409627 steps=  697 RMS= 0.62097E-03 Markov E=    -412.1369973     t=   604588.8
Qu     147849 E=     -407.3779904836 steps=  501 RMS= 0.94828E-03 Markov E=    -412.1369973     t=   604590.3
Qu     147850 E=     -408.5355885902 steps=  457 RMS= 0.87510E-03 Markov E=    -412.1369973     t=   604591.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     147851 E=     -399.7594076580 steps=  411 RMS= 0.99337E-03 Markov E=    -412.1369973     t=   604592.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147852  did not converge
Qu     147852 E=     -398.8325449293 steps=  994 RMS= 0.31573E-02 Markov E=    -412.1369973     t=   604596.7
Qu     147853 E=     -411.7416172499 steps=  393 RMS= 0.96357E-03 Markov E=    -412.1369973     t=   604597.7
Qu     147854 E=     -412.1369418713 steps=  281 RMS= 0.85354E-03 Markov E=    -412.1369973     t=   604598.4
Qu     147855 E=     -412.1369602594 steps=  448 RMS= 0.82268E-03 Markov E=    -412.1369419     t=   604599.7
Qu     147856 E=     -412.1369323221 steps=  390 RMS= 0.95852E-03 Markov E=    -412.1369603     t=   604600.8
Qu     147857 E=     -391.6251287018 steps=  445 RMS= 0.93008E-03 Markov E=    -412.1369323     t=   604602.0
Qu     147858 E=     -407.3525452771 steps=  452 RMS= 0.98532E-03 Markov E=    -412.1369323     t=   604603.3
Qu     147859 E=     -394.6111638178 steps=  610 RMS= 0.93350E-03 Markov E=    -407.3525453     t=   604605.3
Qu     147860 E=     -407.3525388649 steps=  459 RMS= 0.88151E-03 Markov E=    -407.3525453     t=   604606.6
Qu     147861 E=   165897.9030129703 steps= 4244 RMS= 0.84383E-03 Markov E=    -407.3525389     t=   604625.2
Qu     147862 E=     -412.1369639610 steps=  516 RMS= 0.85677E-03 Markov E=    -407.3525389     t=   604626.8
Qu     147863 E=     -404.8156980440 steps=  388 RMS= 0.84547E-03 Markov E=    -412.1369640     t=   604627.9
Qu     147864 E=     -410.0863782883 steps=  918 RMS= 0.95128E-03 Markov E=    -412.1369640     t=   604631.1
Qu     147865 E=     2973.0013688444 steps=  917 RMS= 0.92698E-03 Markov E=    -412.1369640     t=   604634.5
Qu     147866 E=     -387.4610414751 steps=  514 RMS= 0.78819E-03 Markov E=    -412.1369640     t=   604636.1
Qu     147867 E=     -403.9766035831 steps=  542 RMS= 0.94278E-03 Markov E=    -412.1369640     t=   604637.8
Qu     147868 E=     -412.1369506149 steps=  376 RMS= 0.72906E-03 Markov E=    -412.1369640     t=   604638.8
Qu     147869 E=     -402.3168808602 steps=  461 RMS= 0.96883E-03 Markov E=    -412.1369506     t=   604640.1
Qu     147870 E=     -412.1369274316 steps=  337 RMS= 0.80443E-03 Markov E=    -412.1369506     t=   604641.2
Qu     147871 E=     -407.3525177935 steps=  427 RMS= 0.95284E-03 Markov E=    -412.1369274     t=   604642.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147872  did not converge
Qu     147872 E=   550035.0253142333 steps= 6366 RMS= 0.62927E-02 Markov E=    -412.1369274     t=   604671.1
Qu     147873 E=     -412.1369125268 steps=  315 RMS= 0.95954E-03 Markov E=    -412.1369274     t=   604671.9
Qu     147874 E=     -397.6050823620 steps=  468 RMS= 0.99694E-03 Markov E=    -412.1369125     t=   604673.3
Qu     147875 E=     -412.1369318593 steps=  331 RMS= 0.71092E-03 Markov E=    -412.1369125     t=   604674.1
Qu     147876 E=     -411.7416074084 steps=  387 RMS= 0.97887E-03 Markov E=    -412.1369319     t=   604675.2
Qu     147877 E=     -400.0198061499 steps=  856 RMS= 0.75011E-03 Markov E=    -411.7416074     t=   604678.2
Qu     147878 E=     -393.9513098758 steps=  582 RMS= 0.80695E-03 Markov E=    -411.7416074     t=   604680.1
Qu     147879 E=     -395.6279476656 steps=  708 RMS= 0.90745E-03 Markov E=    -411.7416074     t=   604682.6
Qu     147880 E=     -411.7416014921 steps=  390 RMS= 0.98203E-03 Markov E=    -411.7416074     t=   604683.6
Qu     147881 E=     -391.8338845254 steps=  647 RMS= 0.91631E-03 Markov E=    -411.7416015     t=   604685.7
Qu     147882 E=     -407.0362026035 steps=  522 RMS= 0.93859E-03 Markov E=    -411.7416015     t=   604687.4
Qu     147883 E=     -395.0937812318 steps=  745 RMS= 0.80732E-03 Markov E=    -411.7416015     t=   604689.9
Qu     147884 E=     -412.1369444337 steps=  374 RMS= 0.92228E-03 Markov E=    -411.7416015     t=   604690.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147885  did not converge
Qu     147885 E=   147607.6978657032 steps= 4102 RMS= 0.30886E-02 Markov E=    -412.1369444     t=   604709.1
Qu     147886 E=     -388.7899347161 steps=  648 RMS= 0.85116E-03 Markov E=    -412.1369444     t=   604711.2
Qu     147887 E=     -412.1369516656 steps=  337 RMS= 0.95750E-03 Markov E=    -412.1369444     t=   604712.1
Qu     147888 E=     -412.1369324444 steps=  374 RMS= 0.79352E-03 Markov E=    -412.1369517     t=   604713.1
Qu     147889 E=     -412.1369556971 steps=  397 RMS= 0.92394E-03 Markov E=    -412.1369324     t=   604714.2
Qu     147890 E=     -407.3737999735 steps=  801 RMS= 0.79713E-03 Markov E=    -412.1369557     t=   604716.9
Qu     147891 E=     -407.3629860263 steps=  631 RMS= 0.89846E-03 Markov E=    -412.1369557     t=   604718.9
Qu     147892 E=     -394.2856971745 steps=  528 RMS= 0.91103E-03 Markov E=    -412.1369557     t=   604720.6
Qu     147893 E=     -399.7596959402 steps=  944 RMS= 0.61339E-03 Markov E=    -412.1369557     t=   604724.0
Qu     147894 E=     -389.5902711763 steps=  644 RMS= 0.93986E-03 Markov E=    -412.1369557     t=   604726.2
Qu     147895 E=     -407.3583919024 steps=  744 RMS= 0.83032E-03 Markov E=    -412.1369557     t=   604728.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147896  did not converge
Qu     147896 E=  1734950.7597206750 steps= 6925 RMS= 0.46827E-01 Markov E=    -412.1369557     t=   604760.8
Qu     147897 E=     -395.9841757063 steps=  485 RMS= 0.99613E-03 Markov E=    -412.1369557     t=   604762.2
Qu     147898 E=     -401.1209988388 steps=  668 RMS= 0.88357E-03 Markov E=    -412.1369557     t=   604764.5
Qu     147899 E=     -399.7594117002 steps=  372 RMS= 0.92445E-03 Markov E=    -412.1369557     t=   604765.5
Qu     147900 E=     -412.1369572155 steps=  403 RMS= 0.86835E-03 Markov E=    -412.1369557     t=   604766.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     147901 E=     -399.0994878052 steps=  688 RMS= 0.96185E-03 Markov E=    -412.1369572     t=   604769.0
Qu     147902 E=     -412.1370130656 steps=  874 RMS= 0.84335E-03 Markov E=    -412.1369572     t=   604772.1
Qu     147903 E=     -412.1370023439 steps=  623 RMS= 0.98802E-03 Markov E=    -412.1370131     t=   604774.1
Qu     147904 E=     -411.7416225109 steps=  387 RMS= 0.79272E-03 Markov E=    -412.1370023     t=   604775.2
Qu     147905 E=     -393.5882815662 steps=  734 RMS= 0.79632E-03 Markov E=    -411.7416225     t=   604777.7
Qu     147906 E=     -407.3525916555 steps=  573 RMS= 0.89897E-03 Markov E=    -411.7416225     t=   604779.5
Qu     147907 E=     -407.0167008928 steps=  540 RMS= 0.99490E-03 Markov E=    -411.7416225     t=   604781.2
Qu     147908 E=     -401.6729998071 steps=  397 RMS= 0.96203E-03 Markov E=    -411.7416225     t=   604782.3
Qu     147909 E=     -410.3506656366 steps=  480 RMS= 0.94226E-03 Markov E=    -411.7416225     t=   604783.7
Qu     147910 E=     -407.3525237640 steps=  505 RMS= 0.99752E-03 Markov E=    -411.7416225     t=   604785.2
Qu     147911 E=     -411.7416196165 steps=  351 RMS= 0.79251E-03 Markov E=    -411.7416225     t=   604786.2
Qu     147912 E=     -407.3525352783 steps=  452 RMS= 0.87703E-03 Markov E=    -411.7416196     t=   604787.5
Qu     147913 E=     -411.3502213569 steps=  942 RMS= 0.87802E-03 Markov E=    -411.7416196     t=   604790.8
Qu     147914 E=     -366.5803780057 steps=  692 RMS= 0.93919E-03 Markov E=    -411.3502214     t=   604793.1
Qu     147915 E=     -410.3506606618 steps=  470 RMS= 0.92018E-03 Markov E=    -411.3502214     t=   604794.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147916  did not converge
Qu     147916 E=   919920.8533723237 steps= 6355 RMS= 0.23107E-01 Markov E=    -410.3506607     t=   604822.9
Qu     147917 E=     -387.2010473289 steps= 1371 RMS= 0.89209E-03 Markov E=    -410.3506607     t=   604828.2
Qu     147918 E=     -407.6388936710 steps=  548 RMS= 0.91656E-03 Markov E=    -410.3506607     t=   604829.9
Qu     147919 E=     -398.2124414063 steps=  841 RMS= 0.68452E-03 Markov E=    -410.3506607     t=   604832.8
Qu     147920 E=     -407.6762807875 steps=  637 RMS= 0.98968E-03 Markov E=    -410.3506607     t=   604834.9
Qu     147921 E=     -410.3506282606 steps=  434 RMS= 0.98094E-03 Markov E=    -410.3506607     t=   604836.1
Qu     147922 E=     -407.6388874786 steps=  453 RMS= 0.97568E-03 Markov E=    -410.3506283     t=   604837.4
Qu     147923 E=     -400.0821188966 steps=  570 RMS= 0.88253E-03 Markov E=    -410.3506283     t=   604839.2
Qu     147924 E=     -407.6388948851 steps=  528 RMS= 0.82142E-03 Markov E=    -410.3506283     t=   604840.9
Qu     147925 E=     -407.6388876921 steps=  488 RMS= 0.74885E-03 Markov E=    -407.6388949     t=   604842.3
Qu     147926 E=     -407.6608216914 steps=  722 RMS= 0.95815E-03 Markov E=    -407.6388877     t=   604844.8
Qu     147927 E=     -399.7051024673 steps=  785 RMS= 0.62245E-03 Markov E=    -407.6608217     t=   604847.5
Qu     147928 E=     -402.2783741555 steps=  410 RMS= 0.74956E-03 Markov E=    -407.6608217     t=   604848.7
Qu     147929 E=     -407.6597204027 steps=  491 RMS= 0.93778E-03 Markov E=    -407.6608217     t=   604850.1
Qu     147930 E=     -407.6596924558 steps=  477 RMS= 0.94407E-03 Markov E=    -407.6597204     t=   604851.5
Qu     147931 E=     -407.6596859251 steps=  354 RMS= 0.92765E-03 Markov E=    -407.6596925     t=   604852.5
Qu     147932 E=     -407.6595192603 steps=  501 RMS= 0.80501E-03 Markov E=    -407.6596859     t=   604854.0
Qu     147933 E=     -392.1194741765 steps=  532 RMS= 0.98841E-03 Markov E=    -407.6595193     t=   604855.6
Qu     147934 E=     -407.6597159595 steps=  382 RMS= 0.98958E-03 Markov E=    -407.6595193     t=   604856.7
Qu     147935 E=     -407.6596659175 steps=  368 RMS= 0.96303E-03 Markov E=    -407.6597160     t=   604857.7
Qu     147936 E=     -395.2832941581 steps=  435 RMS= 0.89231E-03 Markov E=    -407.6596659     t=   604858.9
Qu     147937 E=     -410.3507214381 steps=  533 RMS= 0.92080E-03 Markov E=    -407.6596659     t=   604860.5
Qu     147938 E=     -407.6524530417 steps=  484 RMS= 0.93199E-03 Markov E=    -410.3507214     t=   604862.0
Qu     147939 E=     -407.6597171576 steps=  441 RMS= 0.92429E-03 Markov E=    -410.3507214     t=   604863.3
Qu     147940 E=     -407.6388930464 steps=  646 RMS= 0.93086E-03 Markov E=    -410.3507214     t=   604865.4
Qu     147941 E=   147618.4685642975 steps= 4202 RMS= 0.80777E-03 Markov E=    -407.6388930     t=   604883.7
Qu     147942 E=     -407.6391457848 steps=  599 RMS= 0.88936E-03 Markov E=    -407.6388930     t=   604885.6
Qu     147943 E=     -395.6077494884 steps=  524 RMS= 0.59916E-03 Markov E=    -407.6391458     t=   604887.3
Qu     147944 E=     -400.5127053526 steps=  487 RMS= 0.96745E-03 Markov E=    -407.6391458     t=   604888.8
Qu     147945 E=     -407.6388950244 steps=  631 RMS= 0.95869E-03 Markov E=    -407.6391458     t=   604890.9
Qu     147946 E=     -408.0470144500 steps=  790 RMS= 0.87663E-03 Markov E=    -407.6388950     t=   604893.6
Qu     147947 E=     -407.6597221949 steps=  461 RMS= 0.77137E-03 Markov E=    -408.0470144     t=   604894.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147948  did not converge
Qu     147948 E=   612785.1554272189 steps= 6207 RMS= 0.19186E-01 Markov E=    -407.6597222     t=   604923.0
Qu     147949 E=     -411.5193198385 steps=  734 RMS= 0.92623E-03 Markov E=    -407.6597222     t=   604925.6
Qu     147950 E=     -383.7979093951 steps=  750 RMS= 0.85716E-03 Markov E=    -411.5193198     t=   604928.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     147951 E=     -407.6814343969 steps=  723 RMS= 0.82458E-03 Markov E=    -411.5193198     t=   604930.5
Qu     147952 E=     -396.2463434147 steps=  486 RMS= 0.91020E-03 Markov E=    -411.5193198     t=   604932.0
Qu     147953 E=     -411.5192993917 steps=  361 RMS= 0.97648E-03 Markov E=    -411.5193198     t=   604932.9
Qu     147954 E=     -407.6597204381 steps=  527 RMS= 0.92807E-03 Markov E=    -411.5192994     t=   604934.6
Qu     147955 E=   147671.5172418604 steps= 3153 RMS= 0.90359E-03 Markov E=    -407.6597204     t=   604948.5
Qu     147956 E=     -386.8744263547 steps=  786 RMS= 0.87510E-03 Markov E=    -407.6597204     t=   604951.2
Qu     147957 E=     -407.6597056825 steps=  315 RMS= 0.96349E-03 Markov E=    -407.6597204     t=   604952.0
Qu     147958 E=     -407.6614386458 steps=  716 RMS= 0.66958E-03 Markov E=    -407.6597057     t=   604954.4
Qu     147959 E=     -399.7008357954 steps=  519 RMS= 0.83364E-03 Markov E=    -407.6614386     t=   604956.0
WARNING - Quench  147960  did not converge
Qu     147960 E=   919928.3945099006 steps=10000 RMS= 0.21339     Markov E=    -407.6614386     t=   605000.6
Qu     147961 E=     -374.6528049529 steps=  857 RMS= 0.83072E-03 Markov E=    -407.6614386     t=   605003.6
Qu     147962 E=     -407.6597146789 steps=  404 RMS= 0.83456E-03 Markov E=    -407.6614386     t=   605004.7
Qu     147963 E=     -407.6597128844 steps=  544 RMS= 0.90861E-03 Markov E=    -407.6597147     t=   605006.5
Qu     147964 E=     -407.6596789466 steps=  440 RMS= 0.96247E-03 Markov E=    -407.6597129     t=   605007.7
Qu     147965 E=     -370.3440769062 steps=  941 RMS= 0.92132E-03 Markov E=    -407.6596789     t=   605011.0
Qu     147966 E=     -399.5240865271 steps=  471 RMS= 0.88935E-03 Markov E=    -407.6596789     t=   605012.4
Qu     147967 E=     -407.6388771027 steps=  490 RMS= 0.95976E-03 Markov E=    -407.6596789     t=   605013.8
Qu     147968 E=     -398.8425803500 steps=  767 RMS= 0.97300E-03 Markov E=    -407.6388771     t=   605016.5
Qu     147969 E=     -405.1142427003 steps=  483 RMS= 0.94295E-03 Markov E=    -407.6388771     t=   605017.9
Qu     147970 E=     2084.6828136537 steps=  698 RMS= 0.96527E-03 Markov E=    -407.6388771     t=   605020.3
Qu     147971 E=     -390.1068799757 steps=  866 RMS= 0.83785E-03 Markov E=    -407.6388771     t=   605023.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147972  did not converge
Qu     147972 E=   919922.4166502855 steps= 5259 RMS= 0.16471E-01 Markov E=    -407.6388771     t=   605047.2
Qu     147973 E=     -400.6874251932 steps=  639 RMS= 0.99468E-03 Markov E=    -407.6388771     t=   605049.3
Qu     147974 E=     -407.6388775148 steps=  716 RMS= 0.79247E-03 Markov E=    -407.6388771     t=   605051.7
Qu     147975 E=     -407.6417867690 steps=  563 RMS= 0.87424E-03 Markov E=    -407.6388775     t=   605053.5
Qu     147976 E=     -405.1105881867 steps=  562 RMS= 0.88539E-03 Markov E=    -407.6417868     t=   605055.3
Qu     147977 E=     -407.6412284380 steps=  589 RMS= 0.66358E-03 Markov E=    -407.6417868     t=   605057.2
Qu     147978 E=     -410.3506712707 steps=  366 RMS= 0.69293E-03 Markov E=    -407.6412284     t=   605058.1
Qu     147979 E=     -402.8700261756 steps=  481 RMS= 0.90443E-03 Markov E=    -410.3506713     t=   605059.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147980  did not converge
Qu     147980 E=   418576.7331126346 steps= 5659 RMS= 0.27287E-02 Markov E=    -410.3506713     t=   605084.9
Qu     147981 E=     -403.5970836067 steps=  732 RMS= 0.93265E-03 Markov E=    -410.3506713     t=   605087.4
Qu     147982 E=     -407.6388868287 steps=  470 RMS= 0.98495E-03 Markov E=    -410.3506713     t=   605088.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147983  did not converge
Qu     147983 E=   418579.8648773383 steps= 7078 RMS= 0.19770E-02 Markov E=    -407.6388868     t=   605120.9
Qu     147984 E=     -407.6597789394 steps=  840 RMS= 0.78943E-03 Markov E=    -407.6388868     t=   605123.9
Qu     147985 E=     -407.6607481428 steps=  792 RMS= 0.99476E-03 Markov E=    -407.6597789     t=   605126.6
Qu     147986 E=     -407.6596554738 steps=  474 RMS= 0.97574E-03 Markov E=    -407.6607481     t=   605128.0
WARNING - Quench  147987  did not converge
Qu     147987 E=  2878751.5616382410 steps=10000 RMS=  3.5974     Markov E=    -407.6596555     t=   605173.6
Qu     147988 E=     -407.6596983458 steps=  409 RMS= 0.83946E-03 Markov E=    -407.6596555     t=   605174.7
Qu     147989 E=     -407.6596977481 steps=  396 RMS= 0.96092E-03 Markov E=    -407.6596983     t=   605175.8
Qu     147990 E=     -397.3963407658 steps=  450 RMS= 0.75203E-03 Markov E=    -407.6596977     t=   605177.1
Qu     147991 E=     -407.6597186343 steps=  431 RMS= 0.80151E-03 Markov E=    -407.6596977     t=   605178.3
Qu     147992 E=     -411.5192922543 steps=  391 RMS= 0.91058E-03 Markov E=    -407.6597186     t=   605179.4
Qu     147993 E=     -411.5193033780 steps=  370 RMS= 0.90576E-03 Markov E=    -411.5192923     t=   605180.4
Qu     147994 E=     -394.6340642035 steps=  610 RMS= 0.99335E-03 Markov E=    -411.5193034     t=   605182.4
Qu     147995 E=     -407.6596888886 steps=  422 RMS= 0.96689E-03 Markov E=    -411.5193034     t=   605183.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  147996  did not converge
Qu     147996 E=   557935.1440005731 steps= 8388 RMS= 0.91336E-02 Markov E=    -411.5193034     t=   605220.8
Qu     147997 E=     -407.6597116406 steps=  815 RMS= 0.91034E-03 Markov E=    -411.5193034     t=   605223.7
Qu     147998 E=     -407.6764782321 steps=  550 RMS= 0.96895E-03 Markov E=    -411.5193034     t=   605225.4
Qu     147999 E=     -407.6597089185 steps=  625 RMS= 0.91269E-03 Markov E=    -411.5193034     t=   605227.5
Qu     148000 E=     -401.0459401516 steps=  451 RMS= 0.91766E-03 Markov E=    -411.5193034     t=   605228.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148001  did not converge
Qu     148001 E=   150522.4225955186 steps=  135 RMS=  335.86     Markov E=    -411.5193034     t=   605229.8
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     148002 E=     -407.6597098110 steps=  471 RMS= 0.79473E-03 Markov E=    -411.5193034     t=   605231.2
Qu     148003 E=     -408.2676493700 steps=  350 RMS= 0.89280E-03 Markov E=    -411.5193034     t=   605232.1
Qu     148004 E=     -408.1788909429 steps=  363 RMS= 0.84644E-03 Markov E=    -411.5193034     t=   605233.1
WARNING - Quench  148005  did not converge
Qu     148005 E=   912839.9738691499 steps=10000 RMS=  1.2753     Markov E=    -411.5193034     t=   605277.2
Qu     148006 E=     -399.6906968596 steps=  711 RMS= 0.95471E-03 Markov E=    -411.5193034     t=   605279.7
Qu     148007 E=     -407.6597062270 steps=  698 RMS= 0.95838E-03 Markov E=    -411.5193034     t=   605282.1
Qu     148008 E=     -407.6596970448 steps=  480 RMS= 0.84139E-03 Markov E=    -411.5193034     t=   605283.5
Qu     148009 E=     -407.6595453071 steps=  527 RMS= 0.79139E-03 Markov E=    -411.5193034     t=   605285.1
Qu     148010 E=     -395.2879348000 steps=  418 RMS= 0.98212E-03 Markov E=    -411.5193034     t=   605286.3
Qu     148011 E=     -411.5193036093 steps=  432 RMS= 0.96003E-03 Markov E=    -411.5193034     t=   605287.5
Qu     148012 E=     -399.9118594886 steps=  514 RMS= 0.96365E-03 Markov E=    -411.5193036     t=   605289.1
Qu     148013 E=     -410.3506700549 steps=  693 RMS= 0.96901E-03 Markov E=    -411.5193036     t=   605291.5
Qu     148014 E=     -407.6735638905 steps=  722 RMS= 0.92963E-03 Markov E=    -411.5193036     t=   605294.0
Qu     148015 E=     -390.0925916190 steps=  773 RMS= 0.72710E-03 Markov E=    -411.5193036     t=   605296.7
Qu     148016 E=     -409.0186754972 steps=  416 RMS= 0.88613E-03 Markov E=    -411.5193036     t=   605297.9
Qu     148017 E=     -397.5006757683 steps=  756 RMS= 0.97953E-03 Markov E=    -411.5193036     t=   605300.4
Qu     148018 E=     -391.6082819783 steps=  762 RMS= 0.99754E-03 Markov E=    -411.5193036     t=   605303.0
Qu     148019 E=     -396.7810009162 steps=  684 RMS= 0.80457E-03 Markov E=    -411.5193036     t=   605305.3
Qu     148020 E=     -407.6597190976 steps=  458 RMS= 0.82035E-03 Markov E=    -411.5193036     t=   605306.7
Qu     148021 E=     -386.8741048987 steps=  814 RMS= 0.99356E-03 Markov E=    -407.6597191     t=   605309.5
Qu     148022 E=     -391.6487411628 steps=  495 RMS= 0.85047E-03 Markov E=    -407.6597191     t=   605311.0
Qu     148023 E=     -407.6597145312 steps=  346 RMS= 0.89265E-03 Markov E=    -407.6597191     t=   605311.9
Qu     148024 E=     -407.6612055205 steps=  863 RMS= 0.87917E-03 Markov E=    -407.6597145     t=   605315.0
Qu     148025 E=     -391.6603669466 steps=  824 RMS= 0.90084E-03 Markov E=    -407.6612055     t=   605318.0
Qu     148026 E=     2094.7790890931 steps=  619 RMS= 0.82363E-03 Markov E=    -407.6612055     t=   605320.0
Qu     148027 E=     -407.6596844966 steps=  376 RMS= 0.88306E-03 Markov E=    -407.6612055     t=   605321.0
Qu     148028 E=     -407.7491547951 steps=  670 RMS= 0.94378E-03 Markov E=    -407.6596845     t=   605323.3
Qu     148029 E=     -383.6789531526 steps=  551 RMS= 0.83503E-03 Markov E=    -407.7491548     t=   605325.0
Qu     148030 E=     -407.6597104026 steps=  445 RMS= 0.79946E-03 Markov E=    -407.7491548     t=   605326.3
Qu     148031 E=     -395.6972915398 steps=  710 RMS= 0.91781E-03 Markov E=    -407.6597104     t=   605328.7
Qu     148032 E=     -394.1452226946 steps=  601 RMS= 0.83876E-03 Markov E=    -407.6597104     t=   605330.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148033  did not converge
Qu     148033 E=   147610.9226987713 steps= 4477 RMS= 0.64319E-02 Markov E=    -407.6597104     t=   605350.7
Qu     148034 E=     -382.6200320400 steps=  566 RMS= 0.92258E-03 Markov E=    -407.6597104     t=   605352.5
Qu     148035 E=     -403.4331444223 steps=  473 RMS= 0.91344E-03 Markov E=    -407.6597104     t=   605354.0
Qu     148036 E=     -407.6596874547 steps=  371 RMS= 0.95962E-03 Markov E=    -407.6597104     t=   605355.0
Qu     148037 E=     -406.7216667445 steps=  889 RMS= 0.99366E-03 Markov E=    -407.6596875     t=   605358.1
Qu     148038 E=     -407.6597136204 steps=  797 RMS= 0.91524E-03 Markov E=    -407.6596875     t=   605360.9
Qu     148039 E=     -409.3344650399 steps=  912 RMS= 0.90585E-03 Markov E=    -407.6597136     t=   605364.1
Qu     148040 E=     -412.1369531877 steps=  439 RMS= 0.72827E-03 Markov E=    -409.3344650     t=   605365.4
Qu     148041 E=     -390.2019017275 steps=  787 RMS= 0.99775E-03 Markov E=    -412.1369532     t=   605368.2
Qu     148042 E=     -369.8041313378 steps=  536 RMS= 0.93500E-03 Markov E=    -412.1369532     t=   605369.8
Qu     148043 E=     -407.3550299754 steps=  659 RMS= 0.90485E-03 Markov E=    -412.1369532     t=   605372.0
Qu     148044 E=     -407.3531276378 steps=  491 RMS= 0.84614E-03 Markov E=    -407.3550300     t=   605373.4
Qu     148045 E=     -407.3763965115 steps=  602 RMS= 0.90368E-03 Markov E=    -407.3531276     t=   605375.3
Qu     148046 E=     -404.9505179079 steps=  515 RMS= 0.93404E-03 Markov E=    -407.3763965     t=   605376.9
Qu     148047 E=     -385.9814280893 steps=  787 RMS= 0.92799E-03 Markov E=    -407.3763965     t=   605379.6
Qu     148048 E=     -407.3525400581 steps=  731 RMS= 0.66597E-03 Markov E=    -407.3763965     t=   605382.1
Qu     148049 E=     -407.3525621173 steps=  609 RMS= 0.81470E-03 Markov E=    -407.3525401     t=   605384.1
Qu     148050 E=     -407.3525383600 steps=  422 RMS= 0.91742E-03 Markov E=    -407.3525621     t=   605385.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     148051 E=     -400.8990290420 steps=  573 RMS= 0.99740E-03 Markov E=    -407.3525384     t=   605387.1
Qu     148052 E=     -402.3702796875 steps=  370 RMS= 0.99884E-03 Markov E=    -407.3525384     t=   605388.1
Qu     148053 E=     -407.3656535048 steps=  539 RMS= 0.73381E-03 Markov E=    -407.3525384     t=   605389.8
Qu     148054 E=     -406.2315560839 steps=  893 RMS= 0.87944E-03 Markov E=    -407.3656535     t=   605392.9
Qu     148055 E=     -407.6644462321 steps=  739 RMS= 0.71080E-03 Markov E=    -407.3656535     t=   605395.5
Qu     148056 E=     2114.5511786901 steps=  655 RMS= 0.78218E-03 Markov E=    -407.6644462     t=   605397.6
Qu     148057 E=     -407.6597018643 steps=  398 RMS= 0.93874E-03 Markov E=    -407.6644462     t=   605398.7
Qu     148058 E=     -407.6597077736 steps=  475 RMS= 0.86450E-03 Markov E=    -407.6597019     t=   605400.1
Qu     148059 E=     -387.8047576860 steps=  679 RMS= 0.80447E-03 Markov E=    -407.6597078     t=   605402.3
Qu     148060 E=     -411.5193131868 steps=  477 RMS= 0.87056E-03 Markov E=    -407.6597078     t=   605403.8
Qu     148061 E=     -407.6841353853 steps=  684 RMS= 0.91917E-03 Markov E=    -411.5193132     t=   605406.1
Qu     148062 E=     -400.2075793430 steps=  387 RMS= 0.95192E-03 Markov E=    -411.5193132     t=   605407.1
Qu     148063 E=     -407.6597273071 steps=  521 RMS= 0.84085E-03 Markov E=    -411.5193132     t=   605408.7
Qu     148064 E=     -400.5193244989 steps=  444 RMS= 0.90312E-03 Markov E=    -411.5193132     t=   605410.0
Qu     148065 E=     -397.2272311697 steps=  782 RMS= 0.95607E-03 Markov E=    -411.5193132     t=   605412.6
Qu     148066 E=     -411.5193101931 steps=  319 RMS= 0.80583E-03 Markov E=    -411.5193132     t=   605413.4
Qu     148067 E=     -394.8037291555 steps=  718 RMS= 0.90969E-03 Markov E=    -411.5193102     t=   605415.9
Qu     148068 E=     -411.5193179384 steps=  619 RMS= 0.84314E-03 Markov E=    -411.5193102     t=   605417.9
Qu     148069 E=     -411.5194333122 steps=  563 RMS= 0.97067E-03 Markov E=    -411.5193179     t=   605419.7
Qu     148070 E=     -407.6388849540 steps=  681 RMS= 0.70264E-03 Markov E=    -411.5194333     t=   605422.0
Qu     148071 E=     -402.8648126662 steps=  657 RMS= 0.96930E-03 Markov E=    -411.5194333     t=   605424.2
Qu     148072 E=     3324.0340996042 steps=  922 RMS= 0.91121E-03 Markov E=    -411.5194333     t=   605427.6
Qu     148073 E=     -399.9118372171 steps=  486 RMS= 0.96545E-03 Markov E=    -411.5194333     t=   605429.0
Qu     148074 E=     -411.5546267739 steps=  856 RMS= 0.91829E-03 Markov E=    -411.5194333     t=   605432.1
Qu     148075 E=     -398.6814901907 steps=  411 RMS= 0.92654E-03 Markov E=    -411.5546268     t=   605433.2
Qu     148076 E=     -387.1678977677 steps=  723 RMS= 0.83310E-03 Markov E=    -411.5546268     t=   605435.7
Qu     148077 E=     -411.5193114746 steps=  467 RMS= 0.85197E-03 Markov E=    -411.5546268     t=   605437.0
Qu     148078 E=     -389.3254034402 steps=  463 RMS= 0.92774E-03 Markov E=    -411.5193115     t=   605438.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148079  did not converge
Qu     148079 E=     -400.0200391413 steps=  993 RMS=  34.715     Markov E=    -411.5193115     t=   605441.9
Qu     148080 E=     -391.4779944411 steps=  654 RMS= 0.96341E-03 Markov E=    -411.5193115     t=   605444.1
Qu     148081 E=     -412.1369917033 steps=  499 RMS= 0.87403E-03 Markov E=    -411.5193115     t=   605445.6
Qu     148082 E=     -412.1369639469 steps=  475 RMS= 0.90948E-03 Markov E=    -412.1369917     t=   605447.0
Qu     148083 E=     -399.7594388171 steps=  688 RMS= 0.99177E-03 Markov E=    -412.1369639     t=   605449.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148084  did not converge
Qu     148084 E=   557870.8380272350 steps= 5742 RMS= 0.23814E-01 Markov E=    -412.1369639     t=   605475.3
Qu     148085 E=     -388.3258943358 steps=  744 RMS= 0.94517E-03 Markov E=    -412.1369639     t=   605477.7
Qu     148086 E=     -407.3525514919 steps=  399 RMS= 0.85883E-03 Markov E=    -412.1369639     t=   605478.8
Qu     148087 E=     -402.3260083640 steps=  727 RMS= 0.86908E-03 Markov E=    -412.1369639     t=   605481.2
Qu     148088 E=     -374.7578703398 steps=  698 RMS= 0.84258E-03 Markov E=    -412.1369639     t=   605483.6
Qu     148089 E=     -412.1369526731 steps=  393 RMS= 0.88722E-03 Markov E=    -412.1369639     t=   605484.7
Qu     148090 E=     -390.8593848972 steps=  590 RMS= 0.95764E-03 Markov E=    -412.1369527     t=   605486.5
Qu     148091 E=     -407.3601441660 steps=  633 RMS= 0.99297E-03 Markov E=    -412.1369527     t=   605488.5
Qu     148092 E=     -407.3525503102 steps=  481 RMS= 0.79120E-03 Markov E=    -412.1369527     t=   605489.9
Qu     148093 E=     -388.1678335944 steps=  755 RMS= 0.59494E-03 Markov E=    -412.1369527     t=   605492.4
Qu     148094 E=     -412.1369540371 steps=  370 RMS= 0.98408E-03 Markov E=    -412.1369527     t=   605493.4
Qu     148095 E=     -412.4822115085 steps=  363 RMS= 0.87583E-03 Markov E=    -412.1369540     t=   605494.4
Qu     148096 E=     -367.5886465972 steps=  889 RMS= 0.95060E-03 Markov E=    -412.4822115     t=   605497.5
Qu     148097 E=   148759.7753983409 steps= 4702 RMS= 0.85322E-03 Markov E=    -412.4822115     t=   605517.8
Qu     148098 E=     -387.8917749392 steps=  838 RMS= 0.67623E-03 Markov E=    -412.4822115     t=   605520.7
Qu     148099 E=     -412.1369350309 steps=  377 RMS= 0.94483E-03 Markov E=    -412.4822115     t=   605521.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148100  did not converge
Qu     148100 E=   407357.9341040357 steps= 5200 RMS= 0.25386E-02 Markov E=    -412.1369350     t=   605544.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     148101 E=     -382.7300748208 steps=  753 RMS= 0.76743E-03 Markov E=    -412.1369350     t=   605547.5
Qu     148102 E=     -407.0166976881 steps=  462 RMS= 0.90530E-03 Markov E=    -412.1369350     t=   605548.8
WARNING - Quench  148103  did not converge
Qu     148103 E=  1014865.1868261390 steps=10000 RMS= 0.12548     Markov E=    -412.1369350     t=   605593.3
Qu     148104 E=     -397.9055303336 steps=  577 RMS= 0.91056E-03 Markov E=    -412.1369350     t=   605595.2
Qu     148105 E=     -407.6597095886 steps=  496 RMS= 0.96028E-03 Markov E=    -412.1369350     t=   605596.7
Qu     148106 E=     -401.4637017424 steps=  716 RMS= 0.84218E-03 Markov E=    -412.1369350     t=   605599.2
Qu     148107 E=     -396.2876855103 steps=  724 RMS= 0.78986E-03 Markov E=    -412.1369350     t=   605601.7
Qu     148108 E=     -412.1369108677 steps=  334 RMS= 0.85091E-03 Markov E=    -412.1369350     t=   605602.6
Qu     148109 E=     -411.1956357852 steps=  814 RMS= 0.85256E-03 Markov E=    -412.1369109     t=   605605.4
Qu     148110 E=     -397.2986070374 steps=  855 RMS= 0.89996E-03 Markov E=    -412.1369109     t=   605608.5
Qu     148111 E=     -407.3525543915 steps=  443 RMS= 0.84832E-03 Markov E=    -412.1369109     t=   605609.8
Qu     148112 E=     -389.6646096057 steps=  705 RMS= 0.77402E-03 Markov E=    -412.1369109     t=   605612.1
Qu     148113 E=     -391.5086633987 steps=  736 RMS= 0.92968E-03 Markov E=    -412.1369109     t=   605615.0
Qu     148114 E=     -388.7899423992 steps=  718 RMS= 0.99210E-03 Markov E=    -412.1369109     t=   605617.4
Qu     148115 E=     -412.1369278001 steps=  397 RMS= 0.94943E-03 Markov E=    -412.1369109     t=   605618.5
Qu     148116 E=     -412.1369196506 steps=  362 RMS= 0.85109E-03 Markov E=    -412.1369278     t=   605619.5
Qu     148117 E=     -374.7869520933 steps=  766 RMS= 0.99731E-03 Markov E=    -412.1369197     t=   605622.1
Qu     148118 E=     -395.6330914460 steps=  512 RMS= 0.84571E-03 Markov E=    -412.1369197     t=   605623.7
Qu     148119 E=     -404.3056180049 steps=  408 RMS= 0.98989E-03 Markov E=    -412.1369197     t=   605624.8
Qu     148120 E=     -406.2123284152 steps= 1316 RMS= 0.91546E-03 Markov E=    -412.1369197     t=   605629.7
Qu     148121 E=     -396.9524550636 steps=  412 RMS= 0.82282E-03 Markov E=    -412.1369197     t=   605630.8
Qu     148122 E=     -407.3525150884 steps=  557 RMS= 0.88317E-03 Markov E=    -412.1369197     t=   605632.6
Qu     148123 E=     -407.3525493625 steps=  712 RMS= 0.75828E-03 Markov E=    -412.1369197     t=   605635.0
Qu     148124 E=     -385.5286385853 steps=  905 RMS= 0.66389E-03 Markov E=    -412.1369197     t=   605638.2
Qu     148125 E=     -385.6230583773 steps=  794 RMS= 0.62709E-03 Markov E=    -412.1369197     t=   605641.0
Qu     148126 E=     -407.3818306068 steps=  643 RMS= 0.80589E-03 Markov E=    -412.1369197     t=   605643.1
Qu     148127 E=     -412.1369478861 steps=  795 RMS= 0.97599E-03 Markov E=    -412.1369197     t=   605645.9
Qu     148128 E=     -396.6032948009 steps=  710 RMS= 0.74643E-03 Markov E=    -412.1369479     t=   605648.3
Qu     148129 E=     -404.8156877390 steps=  387 RMS= 0.99409E-03 Markov E=    -412.1369479     t=   605649.4
Qu     148130 E=     -399.8201619957 steps=  391 RMS= 0.97057E-03 Markov E=    -412.1369479     t=   605650.4
Qu     148131 E=     -402.3703099009 steps=  423 RMS= 0.95759E-03 Markov E=    -412.1369479     t=   605651.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148132  did not converge
Qu     148132 E=     -390.5236725513 steps=  993 RMS= 0.11205     Markov E=    -412.1369479     t=   605655.4
Qu     148133 E=     -399.7596898616 steps=  435 RMS= 0.97434E-03 Markov E=    -412.1369479     t=   605656.7
Qu     148134 E=     -407.3525496118 steps=  476 RMS= 0.97605E-03 Markov E=    -412.1369479     t=   605658.1
Qu     148135 E=     -407.3525461910 steps=  472 RMS= 0.92345E-03 Markov E=    -412.1369479     t=   605659.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148136  did not converge
Qu     148136 E=     -393.7096489322 steps=  984 RMS= 0.69134E-01 Markov E=    -412.1369479     t=   605663.2
Qu     148137 E=     -399.6401686027 steps=  594 RMS= 0.95797E-03 Markov E=    -412.1369479     t=   605665.1
Qu     148138 E=     -410.3506746128 steps=  450 RMS= 0.85086E-03 Markov E=    -412.1369479     t=   605666.4
Qu     148139 E=     -387.4275032830 steps=  654 RMS= 0.99047E-03 Markov E=    -412.1369479     t=   605668.5
Qu     148140 E=     -407.3778256135 steps=  490 RMS= 0.88615E-03 Markov E=    -412.1369479     t=   605669.9
Qu     148141 E=     -407.3525592871 steps=  574 RMS= 0.83029E-03 Markov E=    -412.1369479     t=   605671.8
Qu     148142 E=     -407.3525267841 steps=  780 RMS= 0.77315E-03 Markov E=    -412.1369479     t=   605674.6
Qu     148143 E=     -399.7594302517 steps=  469 RMS= 0.88284E-03 Markov E=    -412.1369479     t=   605675.9
Qu     148144 E=     -403.6174909203 steps=  434 RMS= 0.98571E-03 Markov E=    -412.1369479     t=   605677.2
Qu     148145 E=     -407.3525433036 steps=  396 RMS= 0.96368E-03 Markov E=    -412.1369479     t=   605678.3
Qu     148146 E=     -387.3859802573 steps=  634 RMS= 0.87513E-03 Markov E=    -412.1369479     t=   605680.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148147  did not converge
Qu     148147 E=   942170.0320547537 steps= 6347 RMS= 0.11601E-01 Markov E=    -412.1369479     t=   605708.9
Qu     148148 E=     -412.1369162462 steps=  276 RMS= 0.99492E-03 Markov E=    -412.1369479     t=   605709.6
Qu     148149 E=     -382.9038679349 steps=  793 RMS= 0.81654E-03 Markov E=    -412.1369162     t=   605712.4
Qu     148150 E=     -412.1369599025 steps=  368 RMS= 0.71861E-03 Markov E=    -412.1369162     t=   605713.4
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     148151 E=     -411.7416291494 steps=  673 RMS= 0.91699E-03 Markov E=    -412.1369599     t=   605715.7
Qu     148152 E=     -399.7596690880 steps=  404 RMS= 0.89541E-03 Markov E=    -412.1369599     t=   605716.8
Qu     148153 E=     -407.3525382376 steps=  457 RMS= 0.94499E-03 Markov E=    -412.1369599     t=   605718.2
Qu     148154 E=     -392.4186001652 steps=  669 RMS= 0.98547E-03 Markov E=    -412.1369599     t=   605720.3
Qu     148155 E=     -407.3525372367 steps=  436 RMS= 0.94937E-03 Markov E=    -412.1369599     t=   605721.6
Qu     148156 E=     -402.3168832431 steps=  549 RMS= 0.98765E-03 Markov E=    -412.1369599     t=   605723.3
Qu     148157 E=     -412.4822250530 steps=  445 RMS= 0.98745E-03 Markov E=    -412.1369599     t=   605724.6
Qu     148158 E=     -397.6624191413 steps=  677 RMS= 0.48492E-03 Markov E=    -412.4822251     t=   605726.9
Qu     148159 E=     -398.2496758994 steps=  418 RMS= 0.94075E-03 Markov E=    -412.4822251     t=   605728.0
Qu     148160 E=     -412.0797917929 steps=  585 RMS= 0.86854E-03 Markov E=    -412.4822251     t=   605729.9
Qu     148161 E=     -401.9135506998 steps=  722 RMS= 0.91494E-03 Markov E=    -412.0797918     t=   605732.4
Qu     148162 E=     -389.8458454637 steps=  604 RMS= 0.97453E-03 Markov E=    -412.0797918     t=   605734.4
Qu     148163 E=     -412.0797899770 steps= 1010 RMS= 0.92501E-03 Markov E=    -412.0797918     t=   605738.1
Qu     148164 E=     -412.0798161378 steps=  667 RMS= 0.93446E-03 Markov E=    -412.0797900     t=   605740.4
Qu     148165 E=     -407.4735799921 steps=  551 RMS= 0.87702E-03 Markov E=    -412.0798161     t=   605742.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148166  did not converge
Qu     148166 E=  1644844.8869249650 steps= 7221 RMS= 0.35429E-01 Markov E=    -412.0798161     t=   605774.5
Qu     148167 E=     -402.3181238574 steps=  408 RMS= 0.98712E-03 Markov E=    -412.0798161     t=   605775.7
Qu     148168 E=     -377.3814319005 steps=  548 RMS= 0.99953E-03 Markov E=    -412.0798161     t=   605777.4
Qu     148169 E=     -412.0797944580 steps=  888 RMS= 0.59539E-03 Markov E=    -412.0798161     t=   605780.6
Qu     148170 E=     -390.3911555332 steps=  792 RMS= 0.90728E-03 Markov E=    -412.0797945     t=   605783.4
Qu     148171 E=     -386.7237825234 steps=  459 RMS= 0.97569E-03 Markov E=    -412.0797945     t=   605784.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148172  did not converge
Qu     148172 E=     2088.4946238544 steps=  995 RMS= 0.58953E-01 Markov E=    -412.0797945     t=   605788.5
Qu     148173 E=     -412.0798992534 steps=  525 RMS= 0.94993E-03 Markov E=    -412.0797945     t=   605790.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148174  did not converge
Qu     148174 E=   557865.3035685036 steps= 8496 RMS= 0.98458E-02 Markov E=    -412.0798993     t=   605828.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148175  did not converge
Qu     148175 E=   431202.7216975386 steps= 6372 RMS= 0.18499E-02 Markov E=    -412.0798993     t=   605857.3
Qu     148176 E=     -412.0797598132 steps=  383 RMS= 0.89818E-03 Markov E=    -412.0798993     t=   605858.4
Qu     148177 E=     -407.4735869761 steps=  444 RMS= 0.71909E-03 Markov E=    -412.0797598     t=   605859.6
Qu     148178 E=     -407.8121352686 steps=  434 RMS= 0.96786E-03 Markov E=    -412.0797598     t=   605860.9
Qu     148179 E=     -400.2755558552 steps=  489 RMS= 0.95911E-03 Markov E=    -412.0797598     t=   605862.3
Qu     148180 E=     2102.3476939575 steps=  635 RMS= 0.85818E-03 Markov E=    -412.0797598     t=   605864.4
Qu     148181 E=     -387.9847684355 steps= 1346 RMS= 0.78911E-03 Markov E=    -412.0797598     t=   605869.6
Qu     148182 E=     -412.0797971791 steps=  660 RMS= 0.70790E-03 Markov E=    -412.0797598     t=   605871.8
Qu     148183 E=     -412.0797841407 steps=  680 RMS= 0.77383E-03 Markov E=    -412.0797972     t=   605874.1
Qu     148184 E=     -412.0797929727 steps=  464 RMS= 0.92001E-03 Markov E=    -412.0797841     t=   605875.5
Qu     148185 E=     -379.0434453920 steps=  707 RMS= 0.96567E-03 Markov E=    -412.0797930     t=   605877.9
Qu     148186 E=     -398.6742635311 steps=  482 RMS= 0.93272E-03 Markov E=    -412.0797930     t=   605879.3
Qu     148187 E=     -393.1405773971 steps=  637 RMS= 0.75340E-03 Markov E=    -412.0797930     t=   605881.5
Qu     148188 E=     -391.7671872244 steps=  461 RMS= 0.98522E-03 Markov E=    -412.0797930     t=   605882.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148189  did not converge
Qu     148189 E=     -389.9044265320 steps=  979 RMS= 0.10636     Markov E=    -412.0797930     t=   605886.5
Qu     148190 E=     -400.3050354824 steps=  564 RMS= 0.78587E-03 Markov E=    -412.0797930     t=   605888.3
Qu     148191 E=     -387.7964132939 steps=  762 RMS= 0.95120E-03 Markov E=    -412.0797930     t=   605891.0
Qu     148192 E=     -390.9880150207 steps=  753 RMS= 0.90384E-03 Markov E=    -412.0797930     t=   605893.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148193  did not converge
Qu     148193 E=   557874.9175436685 steps= 5942 RMS= 0.10615E-01 Markov E=    -412.0797930     t=   605919.9
Qu     148194 E=     -412.0797919060 steps=  397 RMS= 0.93847E-03 Markov E=    -412.0797930     t=   605921.0
Qu     148195 E=     -412.0797783839 steps=  361 RMS= 0.94222E-03 Markov E=    -412.0797919     t=   605921.9
Qu     148196 E=     -400.3352634973 steps=  441 RMS= 0.85381E-03 Markov E=    -412.0797784     t=   605923.2
Qu     148197 E=     -395.5595622404 steps=  789 RMS= 0.93663E-03 Markov E=    -412.0797784     t=   605926.0
Qu     148198 E=     -398.9214333517 steps=  827 RMS= 0.93754E-03 Markov E=    -412.0797784     t=   605929.0
Qu     148199 E=     -407.4738210544 steps=  426 RMS= 0.96135E-03 Markov E=    -412.0797784     t=   605930.2
Qu     148200 E=     -407.4738250194 steps=  486 RMS= 0.89321E-03 Markov E=    -407.4738211     t=   605931.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     148201 E=     -407.4737947606 steps=  330 RMS= 0.94677E-03 Markov E=    -407.4738250     t=   605932.6
Qu     148202 E=     -393.5401084798 steps=  725 RMS= 0.93557E-03 Markov E=    -407.4737948     t=   605935.1
Qu     148203 E=     -402.7940176282 steps=  428 RMS= 0.92728E-03 Markov E=    -407.4737948     t=   605936.4
Qu     148204 E=     -407.8469857009 steps=  692 RMS= 0.93332E-03 Markov E=    -407.4737948     t=   605938.6
Qu     148205 E=     -399.7347053401 steps=  770 RMS= 0.90416E-03 Markov E=    -407.8469857     t=   605941.4
Qu     148206 E=     -397.0477925422 steps=  764 RMS= 0.84305E-03 Markov E=    -407.8469857     t=   605944.0
Qu     148207 E=     -407.8121299895 steps=  432 RMS= 0.95959E-03 Markov E=    -407.8469857     t=   605945.2
Qu     148208 E=     -412.4822316321 steps=  451 RMS= 0.77010E-03 Markov E=    -407.8121300     t=   605946.6
Qu     148209 E=     -407.8121500427 steps=  545 RMS= 0.92469E-03 Markov E=    -412.4822316     t=   605948.3
Qu     148210 E=     -396.7615414043 steps=  424 RMS= 0.89349E-03 Markov E=    -412.4822316     t=   605949.5
Qu     148211 E=     -393.8864745154 steps=  642 RMS= 0.92432E-03 Markov E=    -412.4822316     t=   605951.6
Qu     148212 E=     -402.8322001187 steps=  532 RMS= 0.92230E-03 Markov E=    -412.4822316     t=   605953.3
Qu     148213 E=     -407.8121574717 steps=  550 RMS= 0.98578E-03 Markov E=    -412.4822316     t=   605955.0
Qu     148214 E=     -407.8156046889 steps=  453 RMS= 0.95141E-03 Markov E=    -412.4822316     t=   605956.3
Qu     148215 E=     -407.8389124293 steps=  488 RMS= 0.62606E-03 Markov E=    -412.4822316     t=   605957.8
Qu     148216 E=     -397.0478744489 steps=  758 RMS= 0.89385E-03 Markov E=    -412.4822316     t=   605960.4
Qu     148217 E=     -412.4821868024 steps=  435 RMS= 0.95508E-03 Markov E=    -412.4822316     t=   605961.6
Qu     148218 E=     -404.6132923531 steps=  591 RMS= 0.99771E-03 Markov E=    -412.4821868     t=   605963.6
Qu     148219 E=     -364.9952402399 steps=  660 RMS= 0.89748E-03 Markov E=    -412.4821868     t=   605965.7
Qu     148220 E=     -407.8121685369 steps=  510 RMS= 0.93895E-03 Markov E=    -412.4821868     t=   605967.2
Qu     148221 E=     -407.8121998919 steps=  651 RMS= 0.93456E-03 Markov E=    -412.4821868     t=   605969.4
Qu     148222 E=     -407.8121632119 steps=  503 RMS= 0.89183E-03 Markov E=    -412.4821868     t=   605970.9
Qu     148223 E=     -412.4822327818 steps=  677 RMS= 0.95606E-03 Markov E=    -412.4821868     t=   605973.2
Qu     148224 E=     -407.8260627767 steps=  706 RMS= 0.93265E-03 Markov E=    -412.4822328     t=   605975.6
Qu     148225 E=     -403.8609774556 steps=  430 RMS= 0.98362E-03 Markov E=    -412.4822328     t=   605976.8
Qu     148226 E=     -382.2759046531 steps=  806 RMS= 0.95490E-03 Markov E=    -412.4822328     t=   605979.5
Qu     148227 E=     -412.0797735672 steps=  422 RMS= 0.97726E-03 Markov E=    -412.4822328     t=   605980.7
Qu     148228 E=     -385.2745900224 steps=  576 RMS= 0.97937E-03 Markov E=    -412.0797736     t=   605982.5
Qu     148229 E=     -412.0797933546 steps=  341 RMS= 0.98125E-03 Markov E=    -412.0797736     t=   605983.4
Qu     148230 E=     -401.9135387624 steps=  700 RMS= 0.82706E-03 Markov E=    -412.0797934     t=   605985.8
WARNING - Quench  148231  did not converge
Qu     148231 E=  1068810.4150217160 steps=10000 RMS= 0.14957     Markov E=    -412.0797934     t=   606030.0
Qu     148232 E=     -407.4738322248 steps=  435 RMS= 0.99594E-03 Markov E=    -412.0797934     t=   606031.3
Qu     148233 E=     -407.4738138784 steps=  373 RMS= 0.99261E-03 Markov E=    -407.4738322     t=   606032.3
Qu     148234 E=     -393.2479468057 steps=  450 RMS= 0.84212E-03 Markov E=    -407.4738139     t=   606033.6
Qu     148235 E=     -407.4738334293 steps=  449 RMS= 0.81152E-03 Markov E=    -407.4738139     t=   606034.9
Qu     148236 E=     -395.1836039177 steps=  655 RMS= 0.99977E-03 Markov E=    -407.4738334     t=   606037.0
Qu     148237 E=     -407.4738079737 steps=  390 RMS= 0.91044E-03 Markov E=    -407.4738334     t=   606038.1
Qu     148238 E=     -412.0797807469 steps=  456 RMS= 0.75212E-03 Markov E=    -407.4738080     t=   606039.4
Qu     148239 E=     -402.4531810233 steps=  734 RMS= 0.97473E-03 Markov E=    -412.0797807     t=   606041.9
Qu     148240 E=     2973.5418589266 steps=  902 RMS= 0.98321E-03 Markov E=    -412.0797807     t=   606045.2
WARNING - Quench  148241  did not converge
Qu     148241 E=   418573.1662453195 steps=10000 RMS= 0.16477     Markov E=    -412.0797807     t=   606089.5
Qu     148242 E=     -401.9595263764 steps=  478 RMS= 0.97296E-03 Markov E=    -412.0797807     t=   606090.9
Qu     148243 E=     -385.9864258337 steps=  502 RMS= 0.85834E-03 Markov E=    -412.0797807     t=   606092.5
Qu     148244 E=     -382.4288779472 steps=  682 RMS= 0.92847E-03 Markov E=    -412.0797807     t=   606094.7
Qu     148245 E=     -407.4943812503 steps=  450 RMS= 0.97700E-03 Markov E=    -412.0797807     t=   606096.0
Qu     148246 E=     -407.4745331578 steps=  507 RMS= 0.95084E-03 Markov E=    -412.0797807     t=   606097.5
Qu     148247 E=     -412.0794353407 steps=  687 RMS= 0.89253E-03 Markov E=    -412.0797807     t=   606099.8
Qu     148248 E=     -390.7166290169 steps=  659 RMS= 0.94037E-03 Markov E=    -412.0794353     t=   606101.9
Qu     148249 E=     -407.4738153880 steps=  411 RMS= 0.92917E-03 Markov E=    -412.0794353     t=   606103.0
Qu     148250 E=     -407.4738152776 steps=  328 RMS= 0.89569E-03 Markov E=    -407.4738154     t=   606103.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     148251 E=     -407.4738242845 steps=  440 RMS= 0.97285E-03 Markov E=    -407.4738153     t=   606105.1
WARNING - Quench  148252  did not converge
Qu     148252 E=   966942.8817497676 steps=10000 RMS=  2.3468     Markov E=    -407.4738243     t=   606149.8
Qu     148253 E=     -393.0254199388 steps=  679 RMS= 0.91743E-03 Markov E=    -407.4738243     t=   606152.1
Qu     148254 E=     -391.6689655576 steps=  558 RMS= 0.91564E-03 Markov E=    -407.4738243     t=   606153.8
Qu     148255 E=     -389.3320676075 steps=  647 RMS= 0.86314E-03 Markov E=    -407.4738243     t=   606156.0
Qu     148256 E=     -407.4738100560 steps=  374 RMS= 0.94836E-03 Markov E=    -407.4738243     t=   606157.0
Qu     148257 E=     -392.0042686517 steps=  944 RMS= 0.81624E-03 Markov E=    -407.4738101     t=   606160.4
Qu     148258 E=     -407.8121445505 steps=  468 RMS= 0.85973E-03 Markov E=    -407.4738101     t=   606161.8
Qu     148259 E=     -407.8121567087 steps=  440 RMS= 0.74587E-03 Markov E=    -407.8121446     t=   606163.0
Qu     148260 E=     -407.8122074159 steps=  541 RMS= 0.85841E-03 Markov E=    -407.8121567     t=   606164.8
Qu     148261 E=     -412.4822118126 steps=  333 RMS= 0.84942E-03 Markov E=    -407.8122074     t=   606165.6
Qu     148262 E=     -396.8796692493 steps=  836 RMS= 0.63437E-03 Markov E=    -412.4822118     t=   606168.5
Qu     148263 E=     -412.4822134859 steps=  405 RMS= 0.89291E-03 Markov E=    -412.4822118     t=   606169.6
Qu     148264 E=     -405.0670850319 steps=  527 RMS= 0.71861E-03 Markov E=    -412.4822135     t=   606171.3
Qu     148265 E=     -406.8619316778 steps=  772 RMS= 0.98429E-03 Markov E=    -412.4822135     t=   606173.9
Qu     148266 E=     -388.8096003287 steps=  891 RMS= 0.97579E-03 Markov E=    -412.4822135     t=   606177.1
Qu     148267 E=     -392.5915252044 steps=  520 RMS= 0.95660E-03 Markov E=    -412.4822135     t=   606178.6
Qu     148268 E=     -407.8121580947 steps=  478 RMS= 0.93350E-03 Markov E=    -412.4822135     t=   606180.0
Qu     148269 E=     -407.8121148190 steps=  575 RMS= 0.98887E-03 Markov E=    -412.4822135     t=   606181.9
Qu     148270 E=     -407.8121738474 steps=  487 RMS= 0.84114E-03 Markov E=    -412.4822135     t=   606183.3
WARNING - Quench  148271  did not converge
Qu     148271 E=   940280.9431027684 steps=10000 RMS=  8.8748     Markov E=    -412.4822135     t=   606227.9
Qu     148272 E=     -412.6083478540 steps=  978 RMS= 0.78860E-03 Markov E=    -412.4822135     t=   606231.5
Qu     148273 E=     -402.8321960079 steps=  416 RMS= 0.73113E-03 Markov E=    -412.6083479     t=   606232.6
Qu     148274 E=     -407.8121611099 steps=  473 RMS= 0.73723E-03 Markov E=    -412.6083479     t=   606234.0
Qu     148275 E=     -386.8258151364 steps=  609 RMS= 0.91754E-03 Markov E=    -412.6083479     t=   606236.0
Qu     148276 E=     -385.5455982076 steps=  532 RMS= 0.94778E-03 Markov E=    -412.6083479     t=   606237.6
Qu     148277 E=     -407.8121557643 steps=  584 RMS= 0.83921E-03 Markov E=    -412.6083479     t=   606239.4
Qu     148278 E=     -412.4822336886 steps=  455 RMS= 0.98369E-03 Markov E=    -412.6083479     t=   606240.7
Qu     148279 E=     -400.0647351941 steps=  391 RMS= 0.91059E-03 Markov E=    -412.4822337     t=   606241.8
Qu     148280 E=     -412.4822164113 steps=  337 RMS= 0.98283E-03 Markov E=    -412.4822337     t=   606242.7
Qu     148281 E=     -391.3320608197 steps=  902 RMS= 0.98801E-03 Markov E=    -412.4822164     t=   606245.8
Qu     148282 E=     -412.4821886626 steps=  559 RMS= 0.86275E-03 Markov E=    -412.4822164     t=   606247.6
Qu     148283 E=     -400.0648156707 steps=  524 RMS= 0.98171E-03 Markov E=    -412.4821887     t=   606249.2
Qu     148284 E=     -412.4822275662 steps=  427 RMS= 0.91320E-03 Markov E=    -412.4821887     t=   606250.4
Qu     148285 E=     -407.8121254278 steps=  427 RMS= 0.90482E-03 Markov E=    -412.4822276     t=   606251.6
Qu     148286 E=     -394.8582301780 steps=  579 RMS= 0.98628E-03 Markov E=    -412.4822276     t=   606253.4
Qu     148287 E=     -412.4822023243 steps=  395 RMS= 0.82698E-03 Markov E=    -412.4822276     t=   606254.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148288  did not converge
Qu     148288 E=   557105.1642032728 steps= 7024 RMS= 0.11508E-01 Markov E=    -412.4822023     t=   606285.1
Qu     148289 E=     -407.8121685595 steps=  495 RMS= 0.98715E-03 Markov E=    -412.4822023     t=   606286.6
Qu     148290 E=     -397.6988281123 steps=  541 RMS= 0.85094E-03 Markov E=    -412.4822023     t=   606288.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148291  did not converge
Qu     148291 E=   550030.3593231562 steps= 7108 RMS= 0.23405E-02 Markov E=    -412.4822023     t=   606319.7
Qu     148292 E=     -386.1408268507 steps=  589 RMS= 0.99091E-03 Markov E=    -412.4822023     t=   606321.5
Qu     148293 E=     -389.7171685267 steps=  711 RMS= 0.91179E-03 Markov E=    -412.4822023     t=   606323.9
Qu     148294 E=     -407.7932236695 steps=  688 RMS= 0.93807E-03 Markov E=    -412.4822023     t=   606326.3
Qu     148295 E=     -387.3322585909 steps=  786 RMS= 0.92145E-03 Markov E=    -412.4822023     t=   606329.0
Qu     148296 E=     -392.4206848640 steps=  616 RMS= 0.96352E-03 Markov E=    -412.4822023     t=   606331.0
Qu     148297 E=     -407.8188174114 steps=  598 RMS= 0.88667E-03 Markov E=    -412.4822023     t=   606332.9
Qu     148298 E=     -404.3458608690 steps=  719 RMS= 0.84173E-03 Markov E=    -412.4822023     t=   606335.2
Qu     148299 E=     -412.4822023666 steps=  379 RMS= 0.95954E-03 Markov E=    -412.4822023     t=   606336.3
Qu     148300 E=     -412.4822176354 steps=  428 RMS= 0.91377E-03 Markov E=    -412.4822024     t=   606337.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     148301 E=     -412.4822205868 steps=  733 RMS= 0.91672E-03 Markov E=    -412.4822176     t=   606340.1
Qu     148302 E=     -392.3753000094 steps=  894 RMS= 0.63682E-03 Markov E=    -412.4822206     t=   606343.2
Qu     148303 E=     -412.4822145759 steps=  611 RMS= 0.98576E-03 Markov E=    -412.4822206     t=   606345.2
Qu     148304 E=     -412.4822102044 steps=  417 RMS= 0.86474E-03 Markov E=    -412.4822146     t=   606346.4
Qu     148305 E=     -412.4821579857 steps=  343 RMS= 0.85337E-03 Markov E=    -412.4822102     t=   606347.3
Qu     148306 E=     -397.0475059539 steps=  737 RMS= 0.97895E-03 Markov E=    -412.4821580     t=   606349.8
Qu     148307 E=     -392.5671530168 steps=  781 RMS= 0.88490E-03 Markov E=    -412.4821580     t=   606352.5
Qu     148308 E=     1189.6343824302 steps=  755 RMS= 0.95690E-03 Markov E=    -412.4821580     t=   606355.1
Qu     148309 E=     -407.6611611557 steps=  492 RMS= 0.84865E-03 Markov E=    -412.4821580     t=   606356.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148310  did not converge
Qu     148310 E=   557871.5364378993 steps= 4892 RMS= 0.44789E-02 Markov E=    -412.4821580     t=   606378.2
Qu     148311 E=     -407.8121627033 steps=  625 RMS= 0.84533E-03 Markov E=    -412.4821580     t=   606380.3
Qu     148312 E=     -401.9170956189 steps=  868 RMS= 0.78884E-03 Markov E=    -412.4821580     t=   606383.4
Qu     148313 E=     -402.7686558739 steps=  546 RMS= 0.94145E-03 Markov E=    -412.4821580     t=   606385.2
Qu     148314 E=     -389.8109770277 steps=  727 RMS= 0.82566E-03 Markov E=    -412.4821580     t=   606387.6
Qu     148315 E=     -399.1768886697 steps=  554 RMS= 0.96042E-03 Markov E=    -412.4821580     t=   606389.4
Qu     148316 E=   147605.8381113781 steps= 5035 RMS= 0.91124E-03 Markov E=    -412.4821580     t=   606411.6
Qu     148317 E=     -407.8121489465 steps=  428 RMS= 0.92349E-03 Markov E=    -412.4821580     t=   606412.8
WARNING - Quench  148318  did not converge
Qu     148318 E=  1014863.0744150770 steps=10000 RMS= 0.32383     Markov E=    -412.4821580     t=   606457.7
Qu     148319 E=     -407.8389062958 steps=  446 RMS= 0.98549E-03 Markov E=    -412.4821580     t=   606458.9
Qu     148320 E=     -389.9464176162 steps=  878 RMS= 0.87349E-03 Markov E=    -412.4821580     t=   606462.0
Qu     148321 E=     -389.5810277608 steps=  495 RMS= 0.84312E-03 Markov E=    -412.4821580     t=   606463.5
Qu     148322 E=     -388.7295771447 steps=  807 RMS= 0.69806E-03 Markov E=    -412.4821580     t=   606466.3
Qu     148323 E=     -403.3333366412 steps=  377 RMS= 0.63337E-03 Markov E=    -412.4821580     t=   606467.3
Qu     148324 E=     -412.4822427557 steps=  888 RMS= 0.65109E-03 Markov E=    -412.4821580     t=   606470.5
Qu     148325 E=     -407.8121433188 steps=  411 RMS= 0.92976E-03 Markov E=    -412.4822428     t=   606471.7
Qu     148326 E=     -405.7297090641 steps=  593 RMS= 0.97394E-03 Markov E=    -412.4822428     t=   606473.6
Qu     148327 E=     -407.8121505986 steps=  320 RMS= 0.76899E-03 Markov E=    -412.4822428     t=   606474.4
Qu     148328 E=     -386.0237473456 steps=  696 RMS= 0.98133E-03 Markov E=    -412.4822428     t=   606476.7
Qu     148329 E=     -393.4206573480 steps=  926 RMS= 0.94901E-03 Markov E=    -412.4822428     t=   606480.0
WARNING - Quench  148330  did not converge
Qu     148330 E=   912835.5023203955 steps=10000 RMS= 0.20872     Markov E=    -412.4822428     t=   606524.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148331  did not converge
Qu     148331 E=   563069.4330447005 steps= 7958 RMS= 0.48891E-02 Markov E=    -412.4822428     t=   606560.0
Qu     148332 E=     -407.8121707421 steps=  630 RMS= 0.80390E-03 Markov E=    -412.4822428     t=   606562.0
Qu     148333 E=     -407.8121410378 steps=  395 RMS= 0.99839E-03 Markov E=    -412.4822428     t=   606563.1
Qu     148334 E=     -412.4822294847 steps=  435 RMS= 0.98468E-03 Markov E=    -412.4822428     t=   606564.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148335  did not converge
Qu     148335 E=   407365.6952409158 steps= 6720 RMS= 0.64218E-02 Markov E=    -412.4822295     t=   606595.0
Qu     148336 E=     -407.8390898256 steps=  467 RMS= 0.87485E-03 Markov E=    -412.4822295     t=   606596.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148337  did not converge
Qu     148337 E=   550043.5837999724 steps= 8131 RMS= 0.39580E-02 Markov E=    -412.4822295     t=   606632.8
Qu     148338 E=     -386.4440992879 steps=  852 RMS= 0.85457E-03 Markov E=    -412.4822295     t=   606635.7
Qu     148339 E=     -406.0738878571 steps=  523 RMS= 0.91863E-03 Markov E=    -412.4822295     t=   606637.4
Qu     148340 E=     -395.1836543386 steps=  605 RMS= 0.96685E-03 Markov E=    -412.4822295     t=   606639.3
Qu     148341 E=     -412.4822214648 steps=  476 RMS= 0.98486E-03 Markov E=    -412.4822295     t=   606640.7
Qu     148342 E=     -407.6198205197 steps=  634 RMS= 0.80937E-03 Markov E=    -412.4822215     t=   606642.8
Qu     148343 E=     -400.0647207721 steps=  541 RMS= 0.79421E-03 Markov E=    -412.4822215     t=   606644.5
Qu     148344 E=     -411.8676830721 steps=  351 RMS= 0.92480E-03 Markov E=    -412.4822215     t=   606645.4
Qu     148345 E=     -387.0380022101 steps=  561 RMS= 0.66443E-03 Markov E=    -412.4822215     t=   606647.2
Qu     148346 E=     -406.0872309230 steps=  474 RMS= 0.93434E-03 Markov E=    -412.4822215     t=   606648.6
Qu     148347 E=     -406.4987082318 steps=  443 RMS= 0.92718E-03 Markov E=    -412.4822215     t=   606649.8
Qu     148348 E=     -398.2835234030 steps=  748 RMS= 0.86232E-03 Markov E=    -412.4822215     t=   606652.4
Qu     148349 E=     -403.2810916606 steps=  559 RMS= 0.94160E-03 Markov E=    -412.4822215     t=   606654.2
Qu     148350 E=     -401.9553346281 steps=  585 RMS= 0.91081E-03 Markov E=    -412.4822215     t=   606656.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     148351 E=     -396.2582787211 steps=  503 RMS= 0.92394E-03 Markov E=    -412.4822215     t=   606657.6
Qu     148352 E=     -412.4822163716 steps=  363 RMS= 0.90178E-03 Markov E=    -412.4822215     t=   606658.6
Qu     148353 E=     -412.4822161115 steps=  310 RMS= 0.70488E-03 Markov E=    -412.4822164     t=   606659.4
Qu     148354 E=     -390.1910054572 steps=  689 RMS= 0.67960E-03 Markov E=    -412.4822161     t=   606661.7
Qu     148355 E=     -410.6122436855 steps=  495 RMS= 0.90803E-03 Markov E=    -412.4822161     t=   606663.2
Qu     148356 E=     -407.8121556586 steps=  748 RMS= 0.98141E-03 Markov E=    -412.4822161     t=   606665.8
Qu     148357 E=     -407.8121505883 steps=  387 RMS= 0.83018E-03 Markov E=    -412.4822161     t=   606666.9
Qu     148358 E=     -411.8782815428 steps=  471 RMS= 0.77725E-03 Markov E=    -412.4822161     t=   606668.2
Qu     148359 E=     -411.8676335270 steps=  352 RMS= 0.80244E-03 Markov E=    -411.8782815     t=   606669.2
Qu     148360 E=     -394.9563502359 steps=  871 RMS= 0.91306E-03 Markov E=    -411.8676335     t=   606672.3
Qu     148361 E=     -397.9438622193 steps=  834 RMS= 0.94288E-03 Markov E=    -411.8676335     t=   606675.2
Qu     148362 E=     -387.1004366237 steps=  638 RMS= 0.77415E-03 Markov E=    -411.8676335     t=   606677.3
Qu     148363 E=     -398.9008179056 steps=  641 RMS= 0.99934E-03 Markov E=    -411.8676335     t=   606679.4
Qu     148364 E=     -390.9382959561 steps=  695 RMS= 0.67916E-03 Markov E=    -411.8676335     t=   606681.6
Qu     148365 E=     -397.2490869522 steps=  737 RMS= 0.80648E-03 Markov E=    -411.8676335     t=   606684.2
Qu     148366 E=     -408.1244493816 steps=  446 RMS= 0.89638E-03 Markov E=    -411.8676335     t=   606685.5
Qu     148367 E=     -411.8676987364 steps=  478 RMS= 0.90250E-03 Markov E=    -411.8676335     t=   606686.8
Qu     148368 E=     -408.1244203224 steps=  524 RMS= 0.92615E-03 Markov E=    -411.8676987     t=   606688.5
Qu     148369 E=     -408.1243977511 steps=  416 RMS= 0.97639E-03 Markov E=    -411.8676987     t=   606689.7
Qu     148370 E=     -408.1244365731 steps=  480 RMS= 0.88026E-03 Markov E=    -411.8676987     t=   606691.1
Qu     148371 E=     -392.9775291276 steps=  571 RMS= 0.90571E-03 Markov E=    -411.8676987     t=   606692.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148372  did not converge
Qu     148372 E=   550473.1010149437 steps= 7208 RMS= 0.78995E-02 Markov E=    -411.8676987     t=   606724.7
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu     148373 E=     -411.8676647336 steps=  378 RMS= 0.92564E-03 Markov E=    -411.8676987     t=   606725.7
Qu     148374 E=     -400.2075881829 steps=  507 RMS= 0.95833E-03 Markov E=    -411.8676647     t=   606727.2
Qu     148375 E=     -408.1431563710 steps=  546 RMS= 0.98047E-03 Markov E=    -411.8676647     t=   606729.0
Qu     148376 E=     -408.1244214806 steps=  656 RMS= 0.88382E-03 Markov E=    -411.8676647     t=   606731.2
Qu     148377 E=     -408.1244482739 steps=  532 RMS= 0.79981E-03 Markov E=    -411.8676647     t=   606732.8
Qu     148378 E=     -411.8676864205 steps=  390 RMS= 0.98734E-03 Markov E=    -411.8676647     t=   606733.9
Qu     148379 E=     -411.8676721912 steps=  375 RMS= 0.95325E-03 Markov E=    -411.8676864     t=   606734.9
Qu     148380 E=     -393.9549769327 steps=  649 RMS= 0.73666E-03 Markov E=    -411.8676722     t=   606737.5
Qu     148381 E=     -401.0526869388 steps=  565 RMS= 0.94150E-03 Markov E=    -411.8676722     t=   606739.6
Qu     148382 E=     -408.1197983470 steps=  708 RMS= 0.96350E-03 Markov E=    -411.8676722     t=   606742.4
Qu     148383 E=     -392.3288552472 steps=  644 RMS= 0.84866E-03 Markov E=    -411.8676722     t=   606744.9
Qu     148384 E=     -403.1728500423 steps=  860 RMS= 0.82212E-03 Markov E=    -411.8676722     t=   606748.5
Qu     148385 E=     -388.7066074267 steps=  508 RMS= 0.99995E-03 Markov E=    -411.8676722     t=   606750.2
Qu     148386 E=     -399.5363307836 steps=  602 RMS= 0.90250E-03 Markov E=    -411.8676722     t=   606752.5
Qu     148387 E=     -408.1244431188 steps=  664 RMS= 0.94034E-03 Markov E=    -411.8676722     t=   606755.1
Qu     148388 E=     -401.0479685269 steps=  758 RMS= 0.84690E-03 Markov E=    -411.8676722     t=   606758.3
Qu     148389 E=     -399.0342544753 steps=  594 RMS= 0.86158E-03 Markov E=    -411.8676722     t=   606760.5
Qu     148390 E=     -403.3252959673 steps=  567 RMS= 0.95265E-03 Markov E=    -411.8676722     t=   606762.7
Qu     148391 E=     -408.1244279651 steps=  640 RMS= 0.92348E-03 Markov E=    -411.8676722     t=   606765.1
Qu     148392 E=     -408.1431525853 steps=  536 RMS= 0.96005E-03 Markov E=    -411.8676722     t=   606767.1
Qu     148393 E=     -408.1244305061 steps=  439 RMS= 0.88581E-03 Markov E=    -411.8676722     t=   606768.5
Qu     148394 E=     -388.0121891321 steps=  747 RMS= 0.91046E-03 Markov E=    -411.8676722     t=   606771.5
Qu     148395 E=     -405.0689247482 steps=  387 RMS= 0.87513E-03 Markov E=    -411.8676722     t=   606772.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148396  did not converge
Qu     148396 E=   407364.0453005199 steps= 7058 RMS= 0.50066E-02 Markov E=    -411.8676722     t=   606811.4
Qu     148397 E=     -411.8676721799 steps=  328 RMS= 0.99171E-03 Markov E=    -411.8676722     t=   606812.3
Qu     148398 E=     -403.8746761768 steps=  648 RMS= 0.72666E-03 Markov E=    -411.8676722     t=   606814.9
Qu     148399 E=     -411.8676726811 steps=  371 RMS= 0.85696E-03 Markov E=    -411.8676722     t=   606816.0
Qu     148400 E=     -397.9325546834 steps=  753 RMS= 0.85471E-03 Markov E=    -411.8676727     t=   606818.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     148401 E=     -408.1244142718 steps=  396 RMS= 0.92153E-03 Markov E=    -411.8676727     t=   606820.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148402  did not converge
Qu     148402 E=   550030.0637970547 steps= 8758 RMS= 0.36760E-02 Markov E=    -411.8676727     t=   606867.9
Qu     148403 E=     -404.7985444134 steps=  533 RMS= 0.77563E-03 Markov E=    -411.8676727     t=   606869.9
Qu     148404 E=     -408.6571761267 steps=  371 RMS= 0.94381E-03 Markov E=    -411.8676727     t=   606871.0
Qu     148405 E=     -408.1432662229 steps=  503 RMS= 0.99013E-03 Markov E=    -411.8676727     t=   606872.8
Qu     148406 E=     -402.0739457267 steps=  858 RMS= 0.95907E-03 Markov E=    -411.8676727     t=   606876.2
Qu     148407 E=     -408.1244458400 steps=  470 RMS= 0.97369E-03 Markov E=    -411.8676727     t=   606877.8
Qu     148408 E=     2100.0393693889 steps=  518 RMS= 0.92613E-03 Markov E=    -411.8676727     t=   606879.6
Qu     148409 E=     -398.6809864516 steps=  546 RMS= 0.93935E-03 Markov E=    -411.8676727     t=   606881.6
Qu     148410 E=     -390.2564762352 steps=  683 RMS= 0.83023E-03 Markov E=    -411.8676727     t=   606884.3
Qu     148411 E=     -402.8642955874 steps=  500 RMS= 0.94146E-03 Markov E=    -411.8676727     t=   606886.0
Qu     148412 E=     -400.3675042483 steps=  630 RMS= 0.97094E-03 Markov E=    -411.8676727     t=   606888.4
Qu     148413 E=     -397.9735369859 steps=  518 RMS= 0.99981E-03 Markov E=    -411.8676727     t=   606890.3
Qu     148414 E=     -411.8676721498 steps=  343 RMS= 0.98934E-03 Markov E=    -411.8676727     t=   606891.2
Qu     148415 E=     -407.4017245402 steps=  765 RMS= 0.78556E-03 Markov E=    -411.8676721     t=   606894.3
Qu     148416 E=     -408.1243953776 steps=  503 RMS= 0.95532E-03 Markov E=    -411.8676721     t=   606896.1
Qu     148417 E=     -395.3935288887 steps=  774 RMS= 0.61750E-03 Markov E=    -411.8676721     t=   606899.2
Qu     148418 E=     -403.6558000879 steps=  535 RMS= 0.91514E-03 Markov E=    -411.8676721     t=   606901.1
Qu     148419 E=     -408.1244497826 steps=  518 RMS= 0.94124E-03 Markov E=    -403.6558001     t=   606902.9
Qu     148420 E=     -408.1244290373 steps=  365 RMS= 0.89941E-03 Markov E=    -408.1244498     t=   606904.0
Qu     148421 E=     -408.1272397847 steps=  718 RMS= 0.95065E-03 Markov E=    -408.1244290     t=   606906.9
Qu     148422 E=     -403.6557752990 steps=  538 RMS= 0.97161E-03 Markov E=    -408.1272398     t=   606908.9
Qu     148423 E=     -379.0356521105 steps=  703 RMS= 0.85583E-03 Markov E=    -408.1272398     t=   606911.7
Qu     148424 E=     -406.1856776812 steps=  554 RMS= 0.92997E-03 Markov E=    -408.1272398     t=   606913.7
Qu     148425 E=     -392.7450919240 steps=  515 RMS= 0.97617E-03 Markov E=    -408.1272398     t=   606915.5
Qu     148426 E=     -408.1286980476 steps=  480 RMS= 0.98043E-03 Markov E=    -408.1272398     t=   606917.1
Qu     148427 E=     -408.1244464405 steps=  386 RMS= 0.98837E-03 Markov E=    -408.1286980     t=   606918.3
Qu     148428 E=     -408.0064166991 steps=  806 RMS= 0.97285E-03 Markov E=    -408.1244464     t=   606921.8
Qu     148429 E=     -400.8957178232 steps=  643 RMS= 0.77169E-03 Markov E=    -408.0064167     t=   606924.3
Qu     148430 E=     -404.4374955277 steps=  463 RMS= 0.95699E-03 Markov E=    -408.0064167     t=   606925.9
Qu     148431 E=     -397.7633203358 steps=  378 RMS= 0.84425E-03 Markov E=    -408.0064167     t=   606927.0
Qu     148432 E=     3277.3261759636 steps=  526 RMS= 0.99565E-03 Markov E=    -408.0064167     t=   606928.9
Qu     148433 E=     -393.8990987966 steps=  963 RMS= 0.81358E-03 Markov E=    -408.0064167     t=   606933.0
Qu     148434 E=     -404.7404730936 steps=  528 RMS= 0.75318E-03 Markov E=    -408.0064167     t=   606934.9
Qu     148435 E=     -392.7715455342 steps=  627 RMS= 0.80906E-03 Markov E=    -408.0064167     t=   606937.3
Qu     148436 E=     -404.1013208825 steps=  628 RMS= 0.96542E-03 Markov E=    -408.0064167     t=   606939.6
Qu     148437 E=     -408.1191701592 steps=  539 RMS= 0.97194E-03 Markov E=    -408.0064167     t=   606941.6
Qu     148438 E=     -381.4208814656 steps=  490 RMS= 0.99192E-03 Markov E=    -408.1191702     t=   606943.3
Qu     148439 E=     -408.1014407962 steps=  406 RMS= 0.98974E-03 Markov E=    -408.1191702     t=   606944.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148440  did not converge
Qu     148440 E=   698026.7400988335 steps= 6231 RMS= 0.60545E-02 Markov E=    -408.1014408     t=   606978.0
Qu     148441 E=     -395.1633434230 steps=  707 RMS= 0.62232E-03 Markov E=    -408.1014408     t=   606980.9
Qu     148442 E=     -408.1257510482 steps=  636 RMS= 0.66613E-03 Markov E=    -408.1014408     t=   606983.4
Qu     148443 E=     -401.9723479117 steps=  461 RMS= 0.99429E-03 Markov E=    -408.1257510     t=   606984.9
Qu     148444 E=     -403.6558185398 steps=  562 RMS= 0.94016E-03 Markov E=    -408.1257510     t=   606987.0
Qu     148445 E=     -399.6943465297 steps=  901 RMS= 0.61943E-03 Markov E=    -408.1257510     t=   606990.8
WARNING - Quench  148446  did not converge
Qu     148446 E=   919926.7411904040 steps=10000 RMS=  1.1569     Markov E=    -408.1257510     t=   607045.5
Qu     148447 E=     -408.1244478320 steps=  444 RMS= 0.87703E-03 Markov E=    -408.1257510     t=   607046.9
Qu     148448 E=     -408.1014630692 steps=  455 RMS= 0.84607E-03 Markov E=    -408.1244478     t=   607048.4
Qu     148449 E=     -408.1022805647 steps=  673 RMS= 0.72755E-03 Markov E=    -408.1014631     t=   607051.0
Qu     148450 E=     -401.3535307903 steps=  463 RMS= 0.75631E-03 Markov E=    -408.1022806     t=   607052.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     148451 E=     -403.3271700471 steps=  970 RMS= 0.99742E-03 Markov E=    -408.1022806     t=   607056.8
Qu     148452 E=     -408.1048196256 steps=  449 RMS= 0.90819E-03 Markov E=    -408.1022806     t=   607058.3
Qu     148453 E=     -408.1020482707 steps=  480 RMS= 0.97658E-03 Markov E=    -408.1048196     t=   607059.9
Qu     148454 E=     -400.7813423737 steps=  489 RMS= 0.69087E-03 Markov E=    -408.1020483     t=   607061.5
Qu     148455 E=     -394.0841839332 steps=  648 RMS= 0.84485E-03 Markov E=    -408.1020483     t=   607064.1
Qu     148456 E=     -405.5804577081 steps=  460 RMS= 0.99699E-03 Markov E=    -408.1020483     t=   607065.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148457  did not converge
Qu     148457 E=   147598.1065934725 steps= 3800 RMS= 0.37771E-02 Markov E=    -408.1020483     t=   607086.0
Qu     148458 E=     -408.1014593974 steps=  462 RMS= 0.99163E-03 Markov E=    -408.1020483     t=   607087.5
WARNING - Quench  148459  did not converge
Qu     148459 E=   971906.1176947175 steps=10000 RMS= 0.56109     Markov E=    -408.1014594     t=   607142.1
Qu     148460 E=     -384.5920868176 steps=  800 RMS= 0.98264E-03 Markov E=    -408.1014594     t=   607145.5
Qu     148461 E=     -403.3251396292 steps=  387 RMS= 0.95696E-03 Markov E=    -408.1014594     t=   607146.7
Qu     148462 E=     -408.1014632616 steps=  447 RMS= 0.97590E-03 Markov E=    -408.1014594     t=   607148.2
Qu     148463 E=     -402.9676152734 steps=  393 RMS= 0.95110E-03 Markov E=    -408.1014633     t=   607149.4
Qu     148464 E=     -398.8412739419 steps=  675 RMS= 0.64076E-03 Markov E=    -408.1014633     t=   607152.1
WARNING - Quench  148465  did not converge
Qu     148465 E=   612784.2453196294 steps=10000 RMS= 0.96376E-01 Markov E=    -408.1014633     t=   607207.8
Qu     148466 E=   147602.3864689429 steps= 4026 RMS= 0.96112E-03 Markov E=    -408.1014633     t=   607229.4
Qu     148467 E=     -398.1374879185 steps=  606 RMS= 0.98256E-03 Markov E=    -408.1014633     t=   607231.6
Qu     148468 E=     -408.1014407110 steps=  386 RMS= 0.88367E-03 Markov E=    -408.1014633     t=   607232.9
Qu     148469 E=     -402.9676044075 steps=  483 RMS= 0.92288E-03 Markov E=    -408.1014407     t=   607234.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148470  did not converge
Qu     148470 E=   407366.5818932817 steps= 3841 RMS= 0.48316E-02 Markov E=    -408.1014407     t=   607255.5
Qu     148471 E=     -393.0886621966 steps=  598 RMS= 0.96510E-03 Markov E=    -408.1014407     t=   607257.8
Qu     148472 E=     -398.8412556317 steps=  455 RMS= 0.86600E-03 Markov E=    -408.1014407     t=   607259.2
Qu     148473 E=     -402.9375450413 steps=  629 RMS= 0.74169E-03 Markov E=    -408.1014407     t=   607261.7
Qu     148474 E=     -394.6415808271 steps=  721 RMS= 0.96943E-03 Markov E=    -408.1014407     t=   607264.6
Qu     148475 E=     -401.3735086162 steps=  847 RMS= 0.90227E-03 Markov E=    -408.1014407     t=   607268.1
Qu     148476 E=     2100.7855115908 steps=  773 RMS= 0.99394E-03 Markov E=    -408.1014407     t=   607271.3
Qu     148477 E=     -403.1060584268 steps=  484 RMS= 0.97194E-03 Markov E=    -408.1014407     t=   607272.9
Qu     148478 E=     -393.9481607929 steps=  585 RMS= 0.60532E-03 Markov E=    -408.1014407     t=   607275.1
Qu     148479 E=     -408.1014784080 steps=  464 RMS= 0.92928E-03 Markov E=    -408.1014407     t=   607276.6
Qu     148480 E=     -408.1014684439 steps=  461 RMS= 0.98477E-03 Markov E=    -408.1014784     t=   607278.2
Qu     148481 E=     -406.2297918480 steps=  590 RMS= 0.96496E-03 Markov E=    -408.1014684     t=   607280.4
Qu     148482 E=     -408.1014569037 steps=  318 RMS= 0.71718E-03 Markov E=    -408.1014684     t=   607281.3
Qu     148483 E=     -388.1276524508 steps=  498 RMS= 0.97339E-03 Markov E=    -408.1014569     t=   607283.0
Qu     148484 E=     -408.1014661530 steps=  434 RMS= 0.98598E-03 Markov E=    -408.1014569     t=   607284.4
Qu     148485 E=     -401.3939280241 steps=  474 RMS= 0.85686E-03 Markov E=    -408.1014662     t=   607286.0
Qu     148486 E=     -400.1579538621 steps=  712 RMS= 0.70496E-03 Markov E=    -408.1014662     t=   607288.8
Qu     148487 E=     -408.1014708719 steps=  781 RMS= 0.81524E-03 Markov E=    -408.1014662     t=   607292.1
Qu     148488 E=     -408.1014174033 steps=  368 RMS= 0.99259E-03 Markov E=    -408.1014709     t=   607293.2
Qu     148489 E=   147604.8051395449 steps= 4555 RMS= 0.81242E-03 Markov E=    -408.1014174     t=   607317.7
Qu     148490 E=     2099.4890743576 steps=  670 RMS= 0.75485E-03 Markov E=    -408.1014174     t=   607320.3
Qu     148491 E=     -408.1014346358 steps=  742 RMS= 0.86064E-03 Markov E=    -408.1014174     t=   607323.4
Qu     148492 E=     -403.3251617618 steps=  361 RMS= 0.91387E-03 Markov E=    -408.1014346     t=   607324.4
Qu     148493 E=     -408.1244429351 steps=  538 RMS= 0.89746E-03 Markov E=    -408.1014346     t=   607326.4
Qu     148494 E=     -397.2261041536 steps=  456 RMS= 0.86706E-03 Markov E=    -408.1244429     t=   607327.9
Qu     148495 E=     -408.1244208498 steps=  373 RMS= 0.96878E-03 Markov E=    -408.1244429     t=   607329.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148496  did not converge
Qu     148496 E=   407367.2724590700 steps= 9155 RMS= 0.17525E-02 Markov E=    -408.1244208     t=   607380.3
Qu     148497 E=     -408.1244104249 steps=  386 RMS= 0.81203E-03 Markov E=    -408.1244208     t=   607381.5
Qu     148498 E=     -403.2810714639 steps=  381 RMS= 0.91962E-03 Markov E=    -408.1244104     t=   607382.6
Qu     148499 E=     -410.6897329181 steps=  660 RMS= 0.96306E-03 Markov E=    -408.1244104     t=   607385.2
Qu     148500 E=     -400.1579520101 steps=  472 RMS= 0.91972E-03 Markov E=    -410.6897329     t=   607386.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     148501 E=     -398.8412734387 steps=  572 RMS= 0.82604E-03 Markov E=    -410.6897329     t=   607389.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148502  did not converge
Qu     148502 E=   407362.2004752971 steps= 4661 RMS= 0.26141E-02 Markov E=    -410.6897329     t=   607414.9
Qu     148503 E=     -410.6896992943 steps=  375 RMS= 0.97583E-03 Markov E=    -410.6897329     t=   607416.0
Qu     148504 E=     -410.6897245756 steps=  416 RMS= 0.96665E-03 Markov E=    -410.6896993     t=   607417.3
Qu     148505 E=     -408.1033415330 steps=  578 RMS= 0.81454E-03 Markov E=    -410.6897246     t=   607419.4
Qu     148506 E=     -408.1014458553 steps=  416 RMS= 0.93806E-03 Markov E=    -410.6897246     t=   607420.7
Qu     148507 E=     -408.1014511799 steps=  639 RMS= 0.88215E-03 Markov E=    -408.1014459     t=   607423.2
Qu     148508 E=     -384.5026603104 steps=  732 RMS= 0.98267E-03 Markov E=    -408.1014512     t=   607426.3
Qu     148509 E=     -408.1014667296 steps=  473 RMS= 0.95714E-03 Markov E=    -408.1014512     t=   607427.9
Qu     148510 E=     -398.8929835786 steps=  599 RMS= 0.96765E-03 Markov E=    -408.1014667     t=   607430.1
Qu     148511 E=     -397.0825052917 steps=  605 RMS= 0.93805E-03 Markov E=    -408.1014667     t=   607432.5
WARNING - Quench  148512  did not converge
Qu     148512 E=  1644855.9434113690 steps=10000 RMS=  3.2704     Markov E=    -408.1014667     t=   607488.3
Qu     148513 E=     -408.1132887978 steps=  721 RMS= 0.71295E-03 Markov E=    -408.1014667     t=   607491.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148514  did not converge
Qu     148514 E=     -387.8743465378 steps=  975 RMS= 0.31528E-01 Markov E=    -408.1132888     t=   607495.6
Qu     148515 E=     -408.1243970749 steps=  600 RMS= 0.80784E-03 Markov E=    -408.1132888     t=   607497.9
Qu     148516 E=     -408.1244215709 steps=  518 RMS= 0.95080E-03 Markov E=    -408.1243971     t=   607499.8
Qu     148517 E=     -408.1244279870 steps=  480 RMS= 0.92663E-03 Markov E=    -408.1244216     t=   607501.4
Qu     148518 E=     -408.1242589194 steps=  407 RMS= 0.98328E-03 Markov E=    -408.1244280     t=   607502.7
Qu     148519 E=     -397.2261201437 steps=  524 RMS= 0.94064E-03 Markov E=    -408.1242589     t=   607504.6
Qu     148520 E=     -411.8676921617 steps=  654 RMS= 0.89819E-03 Markov E=    -408.1242589     t=   607507.2
Qu     148521 E=     -401.1420550057 steps=  442 RMS= 0.94997E-03 Markov E=    -411.8676922     t=   607508.6
Qu     148522 E=     -383.7717169089 steps=  655 RMS= 0.76169E-03 Markov E=    -411.8676922     t=   607511.2
Qu     148523 E=     -397.2531512178 steps=  624 RMS= 0.94363E-03 Markov E=    -411.8676922     t=   607513.6
Qu     148524 E=     -391.2416072290 steps=  524 RMS= 0.85413E-03 Markov E=    -411.8676922     t=   607515.5
Qu     148525 E=     -397.6868916599 steps=  583 RMS= 0.97801E-03 Markov E=    -411.8676922     t=   607517.6
Qu     148526 E=     -398.2440502394 steps=  788 RMS= 0.90429E-03 Markov E=    -411.8676922     t=   607520.9
Qu     148527 E=     -403.4069877209 steps=  351 RMS= 0.99596E-03 Markov E=    -411.8676922     t=   607521.9
Qu     148528 E=     -403.8916757122 steps=  522 RMS= 0.98136E-03 Markov E=    -411.8676922     t=   607523.8
Qu     148529 E=     -395.7392323957 steps=  590 RMS= 0.88612E-03 Markov E=    -411.8676922     t=   607526.0
Qu     148530 E=     -411.8676846619 steps=  355 RMS= 0.69520E-03 Markov E=    -411.8676922     t=   607527.0
Qu     148531 E=     -395.6109031303 steps=  641 RMS= 0.98930E-03 Markov E=    -411.8676847     t=   607529.5
Qu     148532 E=     2111.8951406220 steps=  599 RMS= 0.94199E-03 Markov E=    -411.8676847     t=   607531.7
Qu     148533 E=     -397.7314993768 steps=  754 RMS= 0.78494E-03 Markov E=    -411.8676847     t=   607534.8
Qu     148534 E=     -394.4502596138 steps=  838 RMS= 0.83934E-03 Markov E=    -411.8676847     t=   607538.3
Qu     148535 E=     -408.1244397385 steps=  646 RMS= 0.95074E-03 Markov E=    -411.8676847     t=   607540.9
Qu     148536 E=     -411.8676844401 steps=  351 RMS= 0.93154E-03 Markov E=    -411.8676847     t=   607541.9
Qu     148537 E=     -408.1432791632 steps=  614 RMS= 0.83496E-03 Markov E=    -411.8676844     t=   607544.2
Qu     148538 E=     -396.6245435701 steps=  666 RMS= 0.77918E-03 Markov E=    -411.8676844     t=   607546.8
Qu     148539 E=     -411.9014743002 steps=  975 RMS= 0.81647E-03 Markov E=    -411.8676844     t=   607551.2
Qu     148540 E=     -411.8676585171 steps=  341 RMS= 0.74519E-03 Markov E=    -411.9014743     t=   607552.1
Qu     148541 E=     -411.8676907180 steps=  386 RMS= 0.73035E-03 Markov E=    -411.8676585     t=   607553.3
Qu     148542 E=     -392.7450694559 steps=  523 RMS= 0.98561E-03 Markov E=    -411.8676907     t=   607555.1
Qu     148543 E=     -408.1244463897 steps=  454 RMS= 0.72517E-03 Markov E=    -411.8676907     t=   607556.6
Qu     148544 E=     -410.6896888405 steps=  366 RMS= 0.97593E-03 Markov E=    -411.8676907     t=   607557.7
Qu     148545 E=     -404.0233390470 steps=  765 RMS= 0.91469E-03 Markov E=    -410.6896888     t=   607560.8
Qu     148546 E=     -406.7574776846 steps=  870 RMS= 0.95802E-03 Markov E=    -410.6896888     t=   607564.5
Qu     148547 E=     -382.2605723067 steps=  475 RMS= 0.97476E-03 Markov E=    -410.6896888     t=   607566.1
Qu     148548 E=     -410.6897285062 steps=  359 RMS= 0.99734E-03 Markov E=    -410.6896888     t=   607567.1
Qu     148549 E=     -386.2131791313 steps=  669 RMS= 0.73664E-03 Markov E=    -410.6897285     t=   607569.8
Qu     148550 E=     -408.1014476486 steps=  392 RMS= 0.99579E-03 Markov E=    -410.6897285     t=   607571.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     148551 E=     -410.6897195197 steps=  395 RMS= 0.88697E-03 Markov E=    -410.6897285     t=   607572.2
Qu     148552 E=     -383.7476183373 steps=  937 RMS= 0.78875E-03 Markov E=    -410.6897195     t=   607576.2
Qu     148553 E=     -408.1244376457 steps=  459 RMS= 0.86254E-03 Markov E=    -410.6897195     t=   607577.7
Qu     148554 E=     -380.2219410670 steps=  679 RMS= 0.95917E-03 Markov E=    -408.1244376     t=   607580.4
Qu     148555 E=     -404.0426802636 steps=  390 RMS= 0.84785E-03 Markov E=    -408.1244376     t=   607581.5
Qu     148556 E=     -405.8294155214 steps=  509 RMS= 0.58734E-03 Markov E=    -408.1244376     t=   607583.3
Qu     148557 E=     -408.1244359333 steps=  446 RMS= 0.97352E-03 Markov E=    -408.1244376     t=   607584.8
Qu     148558 E=     -408.1284190380 steps=  532 RMS= 0.93549E-03 Markov E=    -408.1244359     t=   607586.7
Qu     148559 E=     -408.1244450759 steps=  498 RMS= 0.96812E-03 Markov E=    -408.1284190     t=   607588.4
Qu     148560 E=     -391.9844640780 steps=  759 RMS= 0.88865E-03 Markov E=    -408.1244451     t=   607591.4
Qu     148561 E=     -408.1244556858 steps=  504 RMS= 0.92206E-03 Markov E=    -408.1244451     t=   607593.2
Qu     148562 E=     -403.8746734425 steps=  441 RMS= 0.97810E-03 Markov E=    -408.1244557     t=   607594.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148563  did not converge
Qu     148563 E=   557869.2654840238 steps= 6816 RMS= 0.17326E-01 Markov E=    -408.1244557     t=   607632.3
Qu     148564 E=     -403.8746638997 steps=  387 RMS= 0.98319E-03 Markov E=    -408.1244557     t=   607633.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148565  did not converge
Qu     148565 E=  1644848.0325724830 steps= 7355 RMS= 0.25197E-01 Markov E=    -408.1244557     t=   607673.8
Qu     148566 E=     -408.1243803064 steps=  425 RMS= 0.67263E-03 Markov E=    -408.1244557     t=   607675.2
Qu     148567 E=     -391.9591240964 steps=  782 RMS= 0.96182E-03 Markov E=    -408.1243803     t=   607678.4
Qu     148568 E=     -408.1244266422 steps=  406 RMS= 0.86735E-03 Markov E=    -408.1243803     t=   607679.7
Qu     148569 E=     -395.5449799455 steps=  521 RMS= 0.92029E-03 Markov E=    -408.1244266     t=   607681.5
Qu     148570 E=     -389.8154663463 steps=  699 RMS= 0.99249E-03 Markov E=    -408.1244266     t=   607684.3
Qu     148571 E=     -407.9652589393 steps=  816 RMS= 0.96983E-03 Markov E=    -408.1244266     t=   607687.7
Qu     148572 E=     -408.1244192062 steps=  374 RMS= 0.97562E-03 Markov E=    -407.9652589     t=   607688.8
Qu     148573 E=     -393.0187303519 steps=  587 RMS= 0.85865E-03 Markov E=    -408.1244192     t=   607691.0
Qu     148574 E=     -396.7392911245 steps=  617 RMS= 0.76322E-03 Markov E=    -408.1244192     t=   607693.4
Qu     148575 E=     -408.1244125006 steps=  452 RMS= 0.72380E-03 Markov E=    -408.1244192     t=   607694.9
Qu     148576 E=     -408.1244193221 steps=  343 RMS= 0.81590E-03 Markov E=    -408.1244125     t=   607695.9
Qu     148577 E=     -408.1243900587 steps=  428 RMS= 0.92416E-03 Markov E=    -408.1244193     t=   607697.2
Qu     148578 E=     -408.1244107764 steps=  677 RMS= 0.90342E-03 Markov E=    -408.1243901     t=   607699.9
Qu     148579 E=     -396.1661861195 steps=  735 RMS= 0.92127E-03 Markov E=    -408.1244108     t=   607703.0
Qu     148580 E=     -408.1244469056 steps=  412 RMS= 0.73604E-03 Markov E=    -408.1244108     t=   607704.3
Qu     148581 E=     -378.5082300694 steps=  998 RMS= 0.80569E-03 Markov E=    -408.1244469     t=   607708.3
Qu     148582 E=     -408.1244391524 steps=  506 RMS= 0.85985E-03 Markov E=    -408.1244469     t=   607710.1
Qu     148583 E=     -403.9235410923 steps=  437 RMS= 0.94178E-03 Markov E=    -408.1244392     t=   607711.5
Qu     148584 E=     -398.8029855778 steps=  781 RMS= 0.84013E-03 Markov E=    -408.1244392     t=   607714.8
Qu     148585 E=     -408.1244014786 steps=  383 RMS= 0.93177E-03 Markov E=    -408.1244392     t=   607716.0
Qu     148586 E=     -393.0512064823 steps=  729 RMS= 0.98306E-03 Markov E=    -408.1244015     t=   607719.0
Qu     148587 E=     -408.1244266817 steps=  449 RMS= 0.98744E-03 Markov E=    -408.1244015     t=   607720.4
Qu     148588 E=     -408.1244401124 steps=  436 RMS= 0.83214E-03 Markov E=    -408.1244267     t=   607721.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148589  did not converge
Qu     148589 E=   407364.5257327263 steps= 5669 RMS= 0.12358E-02 Markov E=    -408.1244401     t=   607753.4
Qu     148590 E=     -373.9880553005 steps=  720 RMS= 0.95564E-03 Markov E=    -408.1244401     t=   607756.2
Qu     148591 E=     -408.1244302840 steps=  377 RMS= 0.85457E-03 Markov E=    -408.1244401     t=   607757.3
Qu     148592 E=     -408.1244368934 steps=  413 RMS= 0.94310E-03 Markov E=    -408.1244303     t=   607758.6
Qu     148593 E=     -408.1244355288 steps=  346 RMS= 0.83210E-03 Markov E=    -408.1244369     t=   607759.6
Qu     148594 E=     -408.1244475174 steps=  497 RMS= 0.86655E-03 Markov E=    -408.1244355     t=   607761.3
Qu     148595 E=     -408.1432713574 steps=  618 RMS= 0.97619E-03 Markov E=    -408.1244475     t=   607763.7
Qu     148596 E=     -408.1243799560 steps=  514 RMS= 0.96068E-03 Markov E=    -408.1432714     t=   607765.6
Qu     148597 E=     -408.1244466710 steps=  449 RMS= 0.95046E-03 Markov E=    -408.1243800     t=   607767.1
Qu     148598 E=     -408.1245336424 steps=  545 RMS= 0.85063E-03 Markov E=    -408.1244467     t=   607769.1
Qu     148599 E=     -408.1244130604 steps=  465 RMS= 0.94815E-03 Markov E=    -408.1245336     t=   607770.6
Qu     148600 E=     -408.1243497272 steps=  315 RMS= 0.95954E-03 Markov E=    -408.1244131     t=   607771.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     148601 E=     -408.1244425326 steps=  536 RMS= 0.94910E-03 Markov E=    -408.1243497     t=   607773.5
Qu     148602 E=     -397.6494467783 steps=  760 RMS= 0.94587E-03 Markov E=    -408.1244425     t=   607776.6
Qu     148603 E=     -395.7392414359 steps=  571 RMS= 0.97623E-03 Markov E=    -408.1244425     t=   607778.7
Qu     148604 E=     -408.1347771457 steps=  580 RMS= 0.84174E-03 Markov E=    -408.1244425     t=   607780.9
Qu     148605 E=     -401.1964842364 steps=  447 RMS= 0.77744E-03 Markov E=    -408.1347771     t=   607782.3
Qu     148606 E=     -395.3663933109 steps=  682 RMS= 0.54909E-03 Markov E=    -408.1347771     t=   607785.0
Qu     148607 E=     -395.2604769278 steps=  873 RMS= 0.78461E-03 Markov E=    -408.1347771     t=   607788.8
Qu     148608 E=     -394.9583776352 steps=  694 RMS= 0.98843E-03 Markov E=    -408.1347771     t=   607791.6
Qu     148609 E=     -408.1257606346 steps=  681 RMS= 0.89265E-03 Markov E=    -408.1347771     t=   607794.3
Qu     148610 E=     -390.3704369635 steps= 1203 RMS= 0.69639E-03 Markov E=    -408.1257606     t=   607799.5
Qu     148611 E=     2089.5566163034 steps=  604 RMS= 0.93046E-03 Markov E=    -408.1257606     t=   607801.8
Qu     148612 E=     -408.1244046938 steps=  525 RMS= 0.92228E-03 Markov E=    -408.1257606     t=   607803.7
Qu     148613 E=     -408.1244376529 steps=  483 RMS= 0.93765E-03 Markov E=    -408.1244047     t=   607805.4
Qu     148614 E=     -408.1244378718 steps=  635 RMS= 0.80547E-03 Markov E=    -408.1244377     t=   607807.8
Qu     148615 E=     -411.8676904002 steps=  460 RMS= 0.89771E-03 Markov E=    -408.1244379     t=   607809.4
Qu     148616 E=     -397.4063913925 steps=  490 RMS= 0.87011E-03 Markov E=    -411.8676904     t=   607811.1
Qu     148617 E=     -400.2075866152 steps=  400 RMS= 0.84768E-03 Markov E=    -411.8676904     t=   607812.3
Qu     148618 E=     -411.8676902716 steps=  693 RMS= 0.89423E-03 Markov E=    -411.8676904     t=   607815.1
Qu     148619 E=     -411.8676842763 steps=  407 RMS= 0.75807E-03 Markov E=    -411.8676903     t=   607816.3
Qu     148620 E=     -384.6375807728 steps=  658 RMS= 0.77950E-03 Markov E=    -411.8676843     t=   607818.8
Qu     148621 E=     -408.1431424045 steps=  534 RMS= 0.98889E-03 Markov E=    -411.8676843     t=   607820.7
Qu     148622 E=     -395.7392873257 steps=  700 RMS= 0.75846E-03 Markov E=    -408.1431424     t=   607823.5
Qu     148623 E=     -395.7390229320 steps=  492 RMS= 0.88313E-03 Markov E=    -408.1431424     t=   607825.2
Qu     148624 E=     -408.1244470747 steps=  664 RMS= 0.96294E-03 Markov E=    -408.1431424     t=   607827.8
Qu     148625 E=     -406.0138325979 steps=  398 RMS= 0.73760E-03 Markov E=    -408.1244471     t=   607829.0
Qu     148626 E=     -402.1431249076 steps=  392 RMS= 0.81933E-03 Markov E=    -406.0138326     t=   607830.2
Qu     148627 E=     -385.9515610412 steps=  668 RMS= 0.69147E-03 Markov E=    -406.0138326     t=   607832.8
Qu     148628 E=     -405.1331148033 steps=  512 RMS= 0.93734E-03 Markov E=    -406.0138326     t=   607834.6
Qu     148629 E=     -402.1466131434 steps=  519 RMS= 0.96936E-03 Markov E=    -405.1331148     t=   607836.3
Qu     148630 E=     -389.6979117081 steps=  631 RMS= 0.92936E-03 Markov E=    -405.1331148     t=   607838.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148631  did not converge
Qu     148631 E=   707414.2784172535 steps= 7229 RMS= 0.95989E-02 Markov E=    -405.1331148     t=   607877.1
Qu     148632 E=     -402.2187811088 steps=  405 RMS= 0.88592E-03 Markov E=    -405.1331148     t=   607878.3
Qu     148633 E=     -407.9417322403 steps=  449 RMS= 0.95334E-03 Markov E=    -402.2187811     t=   607879.8
Qu     148634 E=     -402.8321355322 steps=  448 RMS= 0.82445E-03 Markov E=    -407.9417322     t=   607881.2
Qu     148635 E=     -407.9417265432 steps=  358 RMS= 0.90051E-03 Markov E=    -407.9417322     t=   607882.3
Qu     148636 E=     -407.9417459076 steps=  507 RMS= 0.91727E-03 Markov E=    -407.9417265     t=   607884.0
Qu     148637 E=     -407.9417353328 steps=  368 RMS= 0.92041E-03 Markov E=    -407.9417459     t=   607885.1
Qu     148638 E=     -407.9816241223 steps=  519 RMS= 0.68370E-03 Markov E=    -407.9417353     t=   607887.0
Qu     148639 E=     -407.9417363775 steps=  344 RMS= 0.99658E-03 Markov E=    -407.9816241     t=   607887.9
Qu     148640 E=     -406.0139932584 steps=  517 RMS= 0.99030E-03 Markov E=    -407.9417364     t=   607889.7
Qu     148641 E=     -403.8525913149 steps=  468 RMS= 0.90012E-03 Markov E=    -406.0139933     t=   607891.3
Qu     148642 E=     -390.3333588617 steps=  853 RMS= 0.74048E-03 Markov E=    -406.0139933     t=   607894.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148643  did not converge
Qu     148643 E=   418584.8676304757 steps= 5532 RMS= 0.97992E-02 Markov E=    -406.0139933     t=   607925.4
Qu     148644 E=     -405.1481731277 steps=  485 RMS= 0.98480E-03 Markov E=    -406.0139933     t=   607927.0
Qu     148645 E=     -387.0086958739 steps=  509 RMS= 0.62322E-03 Markov E=    -406.0139933     t=   607928.7
Qu     148646 E=     -400.9934208931 steps=  387 RMS= 0.95168E-03 Markov E=    -406.0139933     t=   607929.9
Qu     148647 E=     -406.0250472687 steps=  405 RMS= 0.88084E-03 Markov E=    -406.0139933     t=   607931.1
Qu     148648 E=     -406.0138270583 steps=  356 RMS= 0.95123E-03 Markov E=    -406.0250473     t=   607932.1
Qu     148649 E=     -403.3746663492 steps=  835 RMS= 0.83891E-03 Markov E=    -406.0138271     t=   607935.5
Qu     148650 E=     -406.0138295887 steps=  499 RMS= 0.98448E-03 Markov E=    -406.0138271     t=   607937.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     148651 E=     -386.1595220355 steps=  762 RMS= 0.69562E-03 Markov E=    -406.0138296     t=   607940.4
Qu     148652 E=     -393.0680732198 steps=  688 RMS= 0.92155E-03 Markov E=    -406.0138296     t=   607943.1
Qu     148653 E=     -403.9638668445 steps=  665 RMS= 0.74693E-03 Markov E=    -406.0138296     t=   607945.7
Qu     148654 E=     6802.3273155872 steps=  907 RMS= 0.82985E-03 Markov E=    -406.0138296     t=   607949.7
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     148655 E=     -406.0137682296 steps=  365 RMS= 0.92454E-03 Markov E=    -406.0138296     t=   607950.7
Qu     148656 E=     -389.9468815989 steps=  737 RMS= 0.91935E-03 Markov E=    -406.0137682     t=   607953.7
Qu     148657 E=     -385.2172718372 steps=  507 RMS= 0.98949E-03 Markov E=    -406.0137682     t=   607955.5
Qu     148658 E=     -405.1331117183 steps=  447 RMS= 0.76461E-03 Markov E=    -406.0137682     t=   607956.9
Qu     148659 E=     -385.7598639978 steps=  557 RMS= 0.93095E-03 Markov E=    -405.1331117     t=   607958.9
Qu     148660 E=     -405.1357640608 steps=  568 RMS= 0.93387E-03 Markov E=    -405.1331117     t=   607961.0
WARNING - Quench  148661  did not converge
Qu     148661 E=   602412.8104512903 steps=10000 RMS= 0.84284     Markov E=    -405.1357641     t=   608015.0
Qu     148662 E=     -404.7241783344 steps=  364 RMS= 0.87419E-03 Markov E=    -405.1357641     t=   608016.1
Qu     148663 E=     -404.7241918572 steps=  850 RMS= 0.73167E-03 Markov E=    -404.7241783     t=   608019.7
Qu     148664 E=     -397.6327866964 steps=  520 RMS= 0.98047E-03 Markov E=    -404.7241919     t=   608021.5
Qu     148665 E=     -388.2477020144 steps=  802 RMS= 0.93454E-03 Markov E=    -404.7241919     t=   608024.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148666  did not converge
Qu     148666 E=     -404.0413700149 steps=  992 RMS= 0.85397E-01 Markov E=    -404.7241919     t=   608029.3
Qu     148667 E=     -395.3467896154 steps= 1028 RMS= 0.71306E-03 Markov E=    -404.0413700     t=   608033.9
Qu     148668 E=     -405.1353364472 steps=  782 RMS= 0.90436E-03 Markov E=    -404.0413700     t=   608037.1
Qu     148669 E=     -404.7241393116 steps=  721 RMS= 0.93379E-03 Markov E=    -405.1353364     t=   608040.0
Qu     148670 E=     -405.1331055593 steps=  414 RMS= 0.83073E-03 Markov E=    -405.1353364     t=   608041.3
Qu     148671 E=     -404.7241710407 steps=  470 RMS= 0.97249E-03 Markov E=    -405.1331056     t=   608042.8
Qu     148672 E=     -399.1169961946 steps=  708 RMS= 0.94680E-03 Markov E=    -404.7241710     t=   608045.7
Qu     148673 E=     -404.7241560980 steps=  446 RMS= 0.74965E-03 Markov E=    -404.7241710     t=   608047.1
Qu     148674 E=     -399.8551036974 steps=  563 RMS= 0.83147E-03 Markov E=    -404.7241561     t=   608049.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148675  did not converge
Qu     148675 E=     -402.7891925748 steps=  990 RMS=  2.8116     Markov E=    -404.7241561     t=   608053.6
Qu     148676 E=     -404.8622971595 steps=  524 RMS= 0.99627E-03 Markov E=    -404.7241561     t=   608055.4
Qu     148677 E=     -401.7044989937 steps=  481 RMS= 0.85997E-03 Markov E=    -404.8622972     t=   608057.1
Qu     148678 E=     -406.0627590822 steps=  501 RMS= 0.88064E-03 Markov E=    -404.8622972     t=   608058.8
Qu     148679 E=     -401.7873361511 steps=  356 RMS= 0.95289E-03 Markov E=    -406.0627591     t=   608059.8
Qu     148680 E=     -400.2009435469 steps=  555 RMS= 0.99016E-03 Markov E=    -406.0627591     t=   608061.8
Qu     148681 E=     -392.5989251608 steps=  623 RMS= 0.84924E-03 Markov E=    -406.0627591     t=   608064.2
Qu     148682 E=     -406.0666343195 steps=  354 RMS= 0.99902E-03 Markov E=    -406.0627591     t=   608065.2
Qu     148683 E=     -394.8435411070 steps=  789 RMS= 0.88490E-03 Markov E=    -406.0666343     t=   608068.5
Qu     148684 E=     2983.2570966837 steps=  829 RMS= 0.89524E-03 Markov E=    -406.0666343     t=   608072.0
Qu     148685 E=     -407.6300578687 steps=  613 RMS= 0.96721E-03 Markov E=    -406.0666343     t=   608074.3
Qu     148686 E=     -389.8142273948 steps=  548 RMS= 0.97101E-03 Markov E=    -407.6300579     t=   608076.3
Qu     148687 E=     -387.1030713769 steps=  852 RMS= 0.96028E-03 Markov E=    -407.6300579     t=   608079.8
WARNING - Quench  148688  did not converge
Qu     148688 E=  1740574.9981521600 steps=10000 RMS= 0.48052     Markov E=    -407.6300579     t=   608134.4
Qu     148689 E=     -406.2829740265 steps=  523 RMS= 0.74719E-03 Markov E=    -407.6300579     t=   608136.2
Qu     148690 E=     -369.5622264132 steps=  774 RMS= 0.89193E-03 Markov E=    -407.6300579     t=   608139.4
Qu     148691 E=     -396.1418683972 steps=  733 RMS= 0.93355E-03 Markov E=    -407.6300579     t=   608142.4
Qu     148692 E=     -407.6299078273 steps=  360 RMS= 0.99376E-03 Markov E=    -407.6300579     t=   608143.4
Qu     148693 E=     -407.6300620005 steps=  401 RMS= 0.86615E-03 Markov E=    -407.6299078     t=   608144.6
Qu     148694 E=     -389.9302950614 steps=  546 RMS= 0.97273E-03 Markov E=    -407.6300620     t=   608146.6
Qu     148695 E=     -399.7176675009 steps=  612 RMS= 0.96373E-03 Markov E=    -407.6300620     t=   608148.9
Qu     148696 E=     -399.6674300848 steps=  438 RMS= 0.93389E-03 Markov E=    -407.6300620     t=   608150.3
Qu     148697 E=     -390.5975065200 steps=  738 RMS= 0.92444E-03 Markov E=    -407.6300620     t=   608153.3
WARNING - Quench  148698  did not converge
Qu     148698 E=  1644862.3346290120 steps=10000 RMS= 0.13903     Markov E=    -407.6300620     t=   608208.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148699  did not converge
Qu     148699 E=   407366.0022674186 steps= 4429 RMS= 0.10143E-01 Markov E=    -407.6300620     t=   608232.2
Qu     148700 E=     -407.6300854028 steps=  421 RMS= 0.98750E-03 Markov E=    -407.6300620     t=   608233.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     148701 E=     -369.7706315134 steps=  980 RMS= 0.81240E-03 Markov E=    -407.6300854     t=   608237.9
Qu     148702 E=     -391.6969541567 steps=  715 RMS= 0.46431E-03 Markov E=    -407.6300854     t=   608240.7
Qu     148703 E=     -403.4057259341 steps=  544 RMS= 0.90986E-03 Markov E=    -407.6300854     t=   608242.6
Qu     148704 E=     -399.7176830598 steps=  439 RMS= 0.93862E-03 Markov E=    -407.6300854     t=   608244.0
Qu     148705 E=     -399.7177386531 steps=  663 RMS= 0.62547E-03 Markov E=    -407.6300854     t=   608246.6
Qu     148706 E=     -391.5175676900 steps=  702 RMS= 0.75266E-03 Markov E=    -407.6300854     t=   608249.3
Qu     148707 E=     -402.7077966371 steps=  399 RMS= 0.99892E-03 Markov E=    -407.6300854     t=   608250.5
Qu     148708 E=     -390.7307829140 steps=  925 RMS= 0.71476E-03 Markov E=    -407.6300854     t=   608254.4
Qu     148709 E=     -398.3416777199 steps=  678 RMS= 0.92032E-03 Markov E=    -407.6300854     t=   608257.0
Qu     148710 E=     -386.6021166573 steps=  605 RMS= 0.94926E-03 Markov E=    -407.6300854     t=   608259.3
Qu     148711 E=     -407.6300942619 steps=  418 RMS= 0.89568E-03 Markov E=    -407.6300854     t=   608260.6
Qu     148712 E=     -396.0004362397 steps=  646 RMS= 0.83759E-03 Markov E=    -407.6300943     t=   608263.0
Qu     148713 E=     -407.6300916050 steps=  402 RMS= 0.82007E-03 Markov E=    -407.6300943     t=   608264.2
Qu     148714 E=     -400.9388780281 steps=  722 RMS= 0.71128E-03 Markov E=    -407.6300916     t=   608267.1
Qu     148715 E=     -407.6300903890 steps=  423 RMS= 0.88657E-03 Markov E=    -407.6300916     t=   608268.4
Qu     148716 E=     -402.7964064688 steps=  364 RMS= 0.91842E-03 Markov E=    -407.6300904     t=   608269.5
Qu     148717 E=     -398.5682725919 steps=  680 RMS= 0.84545E-03 Markov E=    -407.6300904     t=   608272.2
Qu     148718 E=     -387.2941666392 steps=  648 RMS= 0.96020E-03 Markov E=    -407.6300904     t=   608274.6
Qu     148719 E=     -396.6556163388 steps=  520 RMS= 0.99954E-03 Markov E=    -407.6300904     t=   608276.4
Qu     148720 E=     -398.8063549610 steps=  592 RMS= 0.63112E-03 Markov E=    -407.6300904     t=   608278.6
Qu     148721 E=     -401.8507622084 steps=  509 RMS= 0.98591E-03 Markov E=    -407.6300904     t=   608280.4
Qu     148722 E=     -398.3414631087 steps=  793 RMS= 0.82635E-03 Markov E=    -407.6300904     t=   608283.7
Qu     148723 E=     -398.3416295414 steps=  506 RMS= 0.91282E-03 Markov E=    -407.6300904     t=   608285.4
Qu     148724 E=     -400.2250576902 steps=  507 RMS= 0.67739E-03 Markov E=    -407.6300904     t=   608287.2
Qu     148725 E=     -389.0192971962 steps=  912 RMS= 0.65391E-03 Markov E=    -407.6300904     t=   608291.1
Qu     148726 E=     -392.2042130451 steps=  501 RMS= 0.61436E-03 Markov E=    -407.6300904     t=   608292.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148727  did not converge
Qu     148727 E=   421060.8433167883 steps= 5032 RMS= 0.47218E-02 Markov E=    -407.6300904     t=   608320.2
Qu     148728 E=     -383.8676516091 steps=  610 RMS= 0.81821E-03 Markov E=    -407.6300904     t=   608322.4
Qu     148729 E=     -402.7077946892 steps=  396 RMS= 0.94233E-03 Markov E=    -407.6300904     t=   608323.6
Qu     148730 E=     -387.6372304690 steps=  570 RMS= 0.93525E-03 Markov E=    -407.6300904     t=   608325.7
Qu     148731 E=     -402.7078295397 steps=  936 RMS= 0.93614E-03 Markov E=    -407.6300904     t=   608329.8
Qu     148732 E=     -390.8642478623 steps=  799 RMS= 0.96804E-03 Markov E=    -407.6300904     t=   608333.1
Qu     148733 E=     -394.9213372331 steps=  599 RMS= 0.88189E-03 Markov E=    -407.6300904     t=   608335.3
Qu     148734 E=     -407.6301039377 steps=  442 RMS= 0.80848E-03 Markov E=    -407.6300904     t=   608336.8
Qu     148735 E=     -392.5297155844 steps=  645 RMS= 0.81051E-03 Markov E=    -407.6301039     t=   608339.3
Qu     148736 E=     -408.6138440662 steps=  476 RMS= 0.90930E-03 Markov E=    -407.6301039     t=   608340.8
Qu     148737 E=     -400.9821614301 steps=  937 RMS= 0.95698E-03 Markov E=    -408.6138441     t=   608344.8
Qu     148738 E=     -394.2217232399 steps=  698 RMS= 0.68447E-03 Markov E=    -408.6138441     t=   608347.6
Qu     148739 E=     -367.3166693392 steps=  846 RMS= 0.92224E-03 Markov E=    -408.6138441     t=   608351.2
Qu     148740 E=     -400.7543246022 steps=  720 RMS= 0.93547E-03 Markov E=    -408.6138441     t=   608354.1
Qu     148741 E=     -408.6138369854 steps=  453 RMS= 0.94959E-03 Markov E=    -408.6138441     t=   608355.5
Qu     148742 E=     -408.6138368375 steps=  335 RMS= 0.98432E-03 Markov E=    -408.6138370     t=   608356.5
Qu     148743 E=     -407.7469281420 steps=  603 RMS= 0.91084E-03 Markov E=    -408.6138368     t=   608358.8
Qu     148744 E=     -402.7746952000 steps=  356 RMS= 0.80489E-03 Markov E=    -407.7469281     t=   608359.8
Qu     148745 E=     -388.5919426303 steps=  730 RMS= 0.96500E-03 Markov E=    -407.7469281     t=   608362.8
Qu     148746 E=     -411.0915766861 steps=  477 RMS= 0.77186E-03 Markov E=    -407.7469281     t=   608364.4
Qu     148747 E=     -394.4731818840 steps=  832 RMS= 0.79857E-03 Markov E=    -411.0915767     t=   608368.0
Qu     148748 E=     -398.9432864100 steps=  724 RMS= 0.74544E-03 Markov E=    -411.0915767     t=   608370.9
Qu     148749 E=     -411.0915680395 steps=  836 RMS= 0.90944E-03 Markov E=    -411.0915767     t=   608374.5
Qu     148750 E=     -411.0915610677 steps=  713 RMS= 0.77773E-03 Markov E=    -411.0915680     t=   608377.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     148751 E=     -403.8612310057 steps=  417 RMS= 0.94784E-03 Markov E=    -411.0915611     t=   608378.6
Qu     148752 E=     -406.9199205133 steps=  623 RMS= 0.93205E-03 Markov E=    -411.0915611     t=   608381.1
Qu     148753 E=     -400.1526819463 steps=  633 RMS= 0.97374E-03 Markov E=    -411.0915611     t=   608383.5
Qu     148754 E=     -407.2240126387 steps=  467 RMS= 0.88261E-03 Markov E=    -411.0915611     t=   608385.1
Qu     148755 E=     -407.2240449919 steps=  727 RMS= 0.81699E-03 Markov E=    -411.0915611     t=   608388.1
Qu     148756 E=   161528.5037172571 steps= 4180 RMS= 0.90241E-03 Markov E=    -411.0915611     t=   608410.4
Qu     148757 E=     -411.0915782081 steps=  382 RMS= 0.88632E-03 Markov E=    -411.0915611     t=   608411.5
Qu     148758 E=     -403.2329839420 steps=  493 RMS= 0.73581E-03 Markov E=    -411.0915782     t=   608413.2
Qu     148759 E=     -407.2240365036 steps=  634 RMS= 0.83988E-03 Markov E=    -411.0915782     t=   608415.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148760  did not converge
Qu     148760 E=   919919.1613018839 steps= 9173 RMS= 0.17984E-01 Markov E=    -411.0915782     t=   608466.6
Qu     148761 E=     -406.9199562300 steps=  490 RMS= 0.99119E-03 Markov E=    -411.0915782     t=   608468.3
Qu     148762 E=     -397.8869628546 steps=  657 RMS= 0.97876E-03 Markov E=    -411.0915782     t=   608470.9
Qu     148763 E=     -407.2240301498 steps=  381 RMS= 0.92354E-03 Markov E=    -411.0915782     t=   608472.0
Qu     148764 E=     -411.0915330363 steps=  271 RMS= 0.97919E-03 Markov E=    -411.0915782     t=   608472.7
Qu     148765 E=     -407.2240469594 steps=  500 RMS= 0.94401E-03 Markov E=    -411.0915330     t=   608474.4
Qu     148766 E=     -402.0340351865 steps=  745 RMS= 0.88521E-03 Markov E=    -407.2240470     t=   608477.4
Qu     148767 E=     -407.2361699892 steps=  690 RMS= 0.69939E-03 Markov E=    -407.2240470     t=   608480.2
Qu     148768 E=     -403.8213498222 steps=  524 RMS= 0.95004E-03 Markov E=    -407.2361700     t=   608482.1
Qu     148769 E=     -385.3266473039 steps=  650 RMS= 0.80499E-03 Markov E=    -407.2361700     t=   608484.6
Qu     148770 E=     -402.0393513579 steps=  445 RMS= 0.99865E-03 Markov E=    -407.2361700     t=   608486.0
Qu     148771 E=     -407.2239831839 steps=  575 RMS= 0.83900E-03 Markov E=    -407.2361700     t=   608488.2
Qu     148772 E=     -402.0084014410 steps=  619 RMS= 0.90088E-03 Markov E=    -407.2239832     t=   608490.6
Qu     148773 E=     -401.7045246079 steps=  635 RMS= 0.95648E-03 Markov E=    -407.2239832     t=   608493.1
Qu     148774 E=     -407.2239965431 steps=  330 RMS= 0.94638E-03 Markov E=    -407.2239832     t=   608494.0
Qu     148775 E=     -407.2240275155 steps=  510 RMS= 0.95712E-03 Markov E=    -407.2239965     t=   608495.8
WARNING - Quench  148776  did not converge
Qu     148776 E=   418580.5086834988 steps=10000 RMS= 0.15879     Markov E=    -407.2240275     t=   608551.7
Qu     148777 E=     -407.2240247917 steps=  485 RMS= 0.94704E-03 Markov E=    -407.2240275     t=   608553.3
Qu     148778 E=     -381.8886567372 steps=  813 RMS= 0.60336E-03 Markov E=    -407.2240248     t=   608556.7
Qu     148779 E=     -407.2240239214 steps=  455 RMS= 0.97737E-03 Markov E=    -407.2240248     t=   608558.2
Qu     148780 E=     -410.7476839897 steps=  748 RMS= 0.93862E-03 Markov E=    -407.2240239     t=   608561.2
Qu     148781 E=     -393.5339425679 steps=  532 RMS= 0.99201E-03 Markov E=    -410.7476840     t=   608563.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148782  did not converge
Qu     148782 E=   407361.8630949554 steps= 6484 RMS= 0.72444E-02 Markov E=    -410.7476840     t=   608599.1
Qu     148783 E=     -393.5653536997 steps=  681 RMS= 0.69097E-03 Markov E=    -410.7476840     t=   608601.8
Qu     148784 E=     -411.0915451025 steps=  473 RMS= 0.99512E-03 Markov E=    -410.7476840     t=   608603.3
Qu     148785 E=     -390.1769928570 steps=  469 RMS= 0.92811E-03 Markov E=    -411.0915451     t=   608604.9
Qu     148786 E=     -411.0888919517 steps=  971 RMS= 0.50957E-03 Markov E=    -411.0915451     t=   608609.1
Qu     148787 E=     -411.0915826689 steps=  391 RMS= 0.74262E-03 Markov E=    -411.0888920     t=   608610.3
Qu     148788 E=     -407.2240253885 steps=  387 RMS= 0.92098E-03 Markov E=    -411.0915827     t=   608611.4
Qu     148789 E=     -403.9563124873 steps=  432 RMS= 0.76909E-03 Markov E=    -411.0915827     t=   608612.8
Qu     148790 E=     -404.9241651151 steps=  724 RMS= 0.67342E-03 Markov E=    -411.0915827     t=   608615.7
Qu     148791 E=     -409.1006670707 steps=  411 RMS= 0.98968E-03 Markov E=    -411.0915827     t=   608616.9
Qu     148792 E=     -388.2752139679 steps=  920 RMS= 0.69172E-03 Markov E=    -411.0915827     t=   608620.8
Qu     148793 E=     -407.2239793094 steps=  373 RMS= 0.94158E-03 Markov E=    -411.0915827     t=   608621.9
Qu     148794 E=     -389.6826713654 steps=  509 RMS= 0.79221E-03 Markov E=    -411.0915827     t=   608623.6
Qu     148795 E=     -388.9562630194 steps=  516 RMS= 0.97070E-03 Markov E=    -411.0915827     t=   608625.4
Qu     148796 E=     -401.7044786956 steps=  638 RMS= 0.85914E-03 Markov E=    -411.0915827     t=   608627.9
WARNING - Quench  148797  did not converge
Qu     148797 E=   919923.7019635986 steps=10000 RMS=  2.7671     Markov E=    -411.0915827     t=   608682.9
Qu     148798 E=     -402.3054814514 steps=  546 RMS= 0.74754E-03 Markov E=    -411.0915827     t=   608684.9
Qu     148799 E=     -411.0916598664 steps=  606 RMS= 0.87046E-03 Markov E=    -411.0915827     t=   608687.2
Qu     148800 E=     -411.0915781624 steps=  344 RMS= 0.91486E-03 Markov E=    -411.0916599     t=   608688.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148801  did not converge
Qu     148801 E=   557870.2434018711 steps= 4485 RMS= 0.12527E-01 Markov E=    -411.0915782     t=   608712.7
Qu     148802 E=     -389.1042672589 steps=  706 RMS= 0.80493E-03 Markov E=    -411.0915782     t=   608715.5
Qu     148803 E=     2090.4344096969 steps=  550 RMS= 0.91600E-03 Markov E=    -411.0915782     t=   608717.5
Qu     148804 E=     -411.0915566918 steps=  283 RMS= 0.99827E-03 Markov E=    -411.0915782     t=   608718.3
Qu     148805 E=     -406.9199591080 steps=  734 RMS= 0.94239E-03 Markov E=    -411.0915567     t=   608721.4
Qu     148806 E=     -393.1766950118 steps=  876 RMS= 0.83328E-03 Markov E=    -411.0915567     t=   608725.1
Qu     148807 E=     -388.2371829958 steps=  634 RMS= 0.96681E-03 Markov E=    -411.0915567     t=   608727.6
Qu     148808 E=     -406.9224204377 steps=  671 RMS= 0.95171E-03 Markov E=    -411.0915567     t=   608730.2
Qu     148809 E=     -411.0915828770 steps=  515 RMS= 0.92326E-03 Markov E=    -411.0915567     t=   608732.0
Qu     148810 E=     -387.4927071741 steps= 1207 RMS= 0.89283E-03 Markov E=    -411.0915829     t=   608737.3
Qu     148811 E=     -402.2694588222 steps=  404 RMS= 0.85767E-03 Markov E=    -411.0915829     t=   608738.5
Qu     148812 E=     -411.0971663864 steps=  938 RMS= 0.87215E-03 Markov E=    -411.0915829     t=   608742.5
Qu     148813 E=     -411.5982909998 steps=  565 RMS= 0.90885E-03 Markov E=    -411.0971664     t=   608744.6
Qu     148814 E=     -411.5982785870 steps=  407 RMS= 0.99947E-03 Markov E=    -411.5982910     t=   608745.8
Qu     148815 E=     -397.0880860351 steps=  571 RMS= 0.96651E-03 Markov E=    -411.5982786     t=   608747.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148816  did not converge
Qu     148816 E=   609770.9513212482 steps= 6535 RMS= 0.69613E-02 Markov E=    -411.5982786     t=   608784.5
Qu     148817 E=     -399.9616038267 steps=  665 RMS= 0.95224E-03 Markov E=    -411.5982786     t=   608787.1
Qu     148818 E=     -406.7518820302 steps=  366 RMS= 0.87000E-03 Markov E=    -411.5982786     t=   608788.2
Qu     148819 E=     -388.5697681980 steps=  792 RMS= 0.65557E-03 Markov E=    -411.5982786     t=   608791.5
Qu     148820 E=     -395.4338494106 steps=  491 RMS= 0.87072E-03 Markov E=    -411.5982786     t=   608793.2
Qu     148821 E=     -407.4249147035 steps=  494 RMS= 0.90690E-03 Markov E=    -411.5982786     t=   608794.9
Qu     148822 E=     -406.7519111669 steps=  440 RMS= 0.83481E-03 Markov E=    -411.5982786     t=   608796.3
Qu     148823 E=     -407.4315874492 steps=  571 RMS= 0.96777E-03 Markov E=    -411.5982786     t=   608798.4
Qu     148824 E=     -400.6551380293 steps=  334 RMS= 0.97975E-03 Markov E=    -411.5982786     t=   608799.3
Qu     148825 E=     -407.4249187399 steps=  461 RMS= 0.95444E-03 Markov E=    -411.5982786     t=   608800.8
Qu     148826 E=     -389.1267349878 steps=  804 RMS= 0.82916E-03 Markov E=    -411.5982786     t=   608804.0
Qu     148827 E=     -406.8633934256 steps=  712 RMS= 0.98532E-03 Markov E=    -411.5982786     t=   608806.9
Qu     148828 E=     -391.1234566781 steps=  509 RMS= 0.96978E-03 Markov E=    -411.5982786     t=   608808.8
Qu     148829 E=     -411.5982905246 steps=  604 RMS= 0.99183E-03 Markov E=    -411.5982786     t=   608811.1
Qu     148830 E=     -406.3587647558 steps= 1156 RMS= 0.78305E-03 Markov E=    -411.5982905     t=   608816.1
Qu     148831 E=     -377.6039738153 steps=  835 RMS= 0.74700E-03 Markov E=    -411.5982905     t=   608819.7
Qu     148832 E=   147606.5865868416 steps= 4383 RMS= 0.93250E-03 Markov E=    -411.5982905     t=   608843.2
Qu     148833 E=     -396.0005763376 steps=  851 RMS= 0.85369E-03 Markov E=    -411.5982905     t=   608846.8
Qu     148834 E=     -411.5982798885 steps=  494 RMS= 0.93444E-03 Markov E=    -411.5982905     t=   608848.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148835  did not converge
Qu     148835 E=     -407.8701462638 steps=  991 RMS=  28487.     Markov E=    -411.5982799     t=   608853.0
WARNING - Quench  148836  did not converge
Qu     148836 E=  1063718.4256032680 steps=10000 RMS=  1.3536     Markov E=    -411.5982799     t=   608908.3
Qu     148837 E=     -386.3813583203 steps=  612 RMS= 0.98755E-03 Markov E=    -411.5982799     t=   608910.6
Qu     148838 E=     -391.9141433065 steps=  581 RMS= 0.65412E-03 Markov E=    -411.5982799     t=   608912.8
Qu     148839 E=     -411.5982690140 steps=  624 RMS= 0.98045E-03 Markov E=    -411.5982799     t=   608915.2
Qu     148840 E=     -400.6551547669 steps=  399 RMS= 0.92184E-03 Markov E=    -411.5982690     t=   608916.4
Qu     148841 E=     -395.6543321817 steps=  605 RMS= 0.92122E-03 Markov E=    -411.5982690     t=   608918.7
Qu     148842 E=     -397.7206315230 steps=  603 RMS= 0.78088E-03 Markov E=    -411.5982690     t=   608921.0
Qu     148843 E=     -398.0120837766 steps=  764 RMS= 0.76938E-03 Markov E=    -411.5982690     t=   608924.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148844  did not converge
Qu     148844 E=   557867.1620143187 steps= 5986 RMS= 0.92696E-02 Markov E=    -411.5982690     t=   608957.1
Qu     148845 E=     -400.6551337816 steps=  546 RMS= 0.97764E-03 Markov E=    -411.5982690     t=   608959.0
WARNING - Quench  148846  did not converge
Qu     148846 E=   971355.8114962294 steps=10000 RMS= 0.35360     Markov E=    -411.5982690     t=   609008.0
Qu     148847 E=     -392.1445246806 steps=  498 RMS= 0.91225E-03 Markov E=    -411.5982690     t=   609009.5
Qu     148848 E=     -411.5982593173 steps=  341 RMS= 0.87856E-03 Markov E=    -411.5982690     t=   609010.4
Qu     148849 E=     -392.6342974103 steps=  386 RMS= 0.86587E-03 Markov E=    -411.5982593     t=   609011.4
Qu     148850 E=     -411.5982833238 steps=  420 RMS= 0.96728E-03 Markov E=    -411.5982593     t=   609012.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     148851 E=     -389.9432060136 steps=  963 RMS= 0.92308E-03 Markov E=    -411.5982833     t=   609016.1
Qu     148852 E=     -397.5615217262 steps=  767 RMS= 0.82694E-03 Markov E=    -411.5982833     t=   609018.7
Qu     148853 E=     -411.5982746661 steps=  477 RMS= 0.93259E-03 Markov E=    -411.5982833     t=   609020.1
Qu     148854 E=     -407.4249123889 steps=  421 RMS= 0.94790E-03 Markov E=    -411.5982747     t=   609021.3
Qu     148855 E=     -402.1010784959 steps=  678 RMS= 0.74873E-03 Markov E=    -407.4249124     t=   609023.6
Qu     148856 E=     -411.5982814225 steps=  305 RMS= 0.98335E-03 Markov E=    -407.4249124     t=   609024.4
Qu     148857 E=     -411.5982588649 steps=  388 RMS= 0.96675E-03 Markov E=    -411.5982814     t=   609025.4
Qu     148858 E=     -407.4249057475 steps=  633 RMS= 0.84345E-03 Markov E=    -411.5982589     t=   609027.5
Qu     148859 E=     -407.4248996967 steps=  582 RMS= 0.98252E-03 Markov E=    -411.5982589     t=   609029.4
Qu     148860 E=     -411.5982851803 steps=  395 RMS= 0.98873E-03 Markov E=    -411.5982589     t=   609030.5
Qu     148861 E=     -411.5982894711 steps=  432 RMS= 0.79174E-03 Markov E=    -411.5982852     t=   609031.7
Qu     148862 E=     -400.6551792837 steps=  385 RMS= 0.75994E-03 Markov E=    -411.5982895     t=   609032.8
Qu     148863 E=     -397.8088245569 steps=  644 RMS= 0.92184E-03 Markov E=    -411.5982895     t=   609034.9
Qu     148864 E=     -411.5982463906 steps=  776 RMS= 0.99853E-03 Markov E=    -411.5982895     t=   609037.7
Qu     148865 E=     -380.5422754831 steps=  804 RMS= 0.93146E-03 Markov E=    -411.5982464     t=   609040.5
Qu     148866 E=     -391.4419674054 steps=  685 RMS= 0.75700E-03 Markov E=    -411.5982464     t=   609042.8
Qu     148867 E=     -389.8963033128 steps=  378 RMS= 0.83181E-03 Markov E=    -411.5982464     t=   609043.8
Qu     148868 E=     -390.8160636933 steps=  731 RMS= 0.99641E-03 Markov E=    -411.5982464     t=   609046.3
Qu     148869 E=     -382.1808154576 steps=  540 RMS= 0.85928E-03 Markov E=    -411.5982464     t=   609048.0
Qu     148870 E=     -399.5992122903 steps=  460 RMS= 0.98824E-03 Markov E=    -411.5982464     t=   609049.3
Qu     148871 E=     -410.2525947038 steps=  397 RMS= 0.99462E-03 Markov E=    -411.5982464     t=   609050.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148872  did not converge
Qu     148872 E=   418582.2942867544 steps= 7573 RMS= 0.88259E-02 Markov E=    -411.5982464     t=   609083.5
Qu     148873 E=     -397.0880411473 steps=  604 RMS= 0.87172E-03 Markov E=    -411.5982464     t=   609085.5
Qu     148874 E=     -411.6737361296 steps=  929 RMS= 0.83747E-03 Markov E=    -411.5982464     t=   609088.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148875  did not converge
Qu     148875 E=  2878741.9527925270 steps= 4064 RMS= 0.71963E-01 Markov E=    -411.6737361     t=   609106.7
Qu     148876 E=     -394.8902798474 steps=  947 RMS= 0.79931E-03 Markov E=    -411.6737361     t=   609110.2
Qu     148877 E=     -405.5837783963 steps=  958 RMS= 0.93298E-03 Markov E=    -411.6737361     t=   609113.5
Qu     148878 E=     -388.3815609078 steps=  805 RMS= 0.76607E-03 Markov E=    -411.6737361     t=   609116.4
Qu     148879 E=     -399.7377406204 steps=  406 RMS= 0.96613E-03 Markov E=    -411.6737361     t=   609117.5
Qu     148880 E=     -411.5982806753 steps=  499 RMS= 0.92819E-03 Markov E=    -411.6737361     t=   609119.0
Qu     148881 E=     -406.7519107569 steps=  391 RMS= 0.96392E-03 Markov E=    -411.5982807     t=   609120.0
Qu     148882 E=     -382.8889131862 steps=  636 RMS= 0.79575E-03 Markov E=    -411.5982807     t=   609122.1
Qu     148883 E=     -398.9456030513 steps=  382 RMS= 0.97773E-03 Markov E=    -411.5982807     t=   609123.1
Qu     148884 E=     -407.4248840773 steps=  319 RMS= 0.81142E-03 Markov E=    -411.5982807     t=   609124.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148885  did not converge
Qu     148885 E=  2878735.8378123000 steps= 9778 RMS= 0.19357     Markov E=    -411.5982807     t=   609168.2
Qu     148886 E=     -409.1410991505 steps=  369 RMS= 0.98479E-03 Markov E=    -411.5982807     t=   609169.2
Qu     148887 E=     -407.4327779401 steps=  655 RMS= 0.93311E-03 Markov E=    -411.5982807     t=   609171.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148888  did not converge
Qu     148888 E=   414324.5614659328 steps= 7556 RMS= 0.95861E-02 Markov E=    -411.5982807     t=   609205.4
Qu     148889 E=     -393.2049842973 steps=  488 RMS= 0.93308E-03 Markov E=    -411.5982807     t=   609206.8
Qu     148890 E=     -397.6690600433 steps=  644 RMS= 0.80929E-03 Markov E=    -411.5982807     t=   609208.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148891  did not converge
Qu     148891 E=   940245.5388310847 steps= 8569 RMS= 0.56870E-01 Markov E=    -411.5982807     t=   609248.1
Qu     148892 E=     -388.0788702084 steps=  599 RMS= 0.79011E-03 Markov E=    -411.5982807     t=   609250.0
Qu     148893 E=     -395.2277695862 steps=  647 RMS= 0.87955E-03 Markov E=    -411.5982807     t=   609252.1
Qu     148894 E=     -401.5817963844 steps=  530 RMS= 0.98123E-03 Markov E=    -411.5982807     t=   609253.8
Qu     148895 E=     -411.5982702937 steps=  366 RMS= 0.83372E-03 Markov E=    -411.5982807     t=   609254.7
Qu     148896 E=     -404.5226210501 steps=  402 RMS= 0.96215E-03 Markov E=    -411.5982703     t=   609255.8
Qu     148897 E=     -398.7815724235 steps=  348 RMS= 0.95114E-03 Markov E=    -404.5226211     t=   609256.7
Qu     148898 E=     -403.1801995023 steps=  809 RMS= 0.71573E-03 Markov E=    -404.5226211     t=   609259.6
Qu     148899 E=     -403.0922578500 steps=  400 RMS= 0.93371E-03 Markov E=    -403.1801995     t=   609260.7
Qu     148900 E=     -402.5969138090 steps=  639 RMS= 0.73311E-03 Markov E=    -403.0922578     t=   609262.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     148901 E=     3266.9034426135 steps=  837 RMS= 0.96127E-03 Markov E=    -402.5969138     t=   609266.0
Qu     148902 E=     -397.1031950606 steps= 1005 RMS= 0.89787E-03 Markov E=    -402.5969138     t=   609269.9
Qu     148903 E=     -399.3357576808 steps=  555 RMS= 0.85816E-03 Markov E=    -402.5969138     t=   609271.7
Qu     148904 E=     2095.8996535817 steps=  877 RMS= 0.80606E-03 Markov E=    -402.5969138     t=   609274.9
Qu     148905 E=     -404.2898616489 steps=  458 RMS= 0.99049E-03 Markov E=    -402.5969138     t=   609276.2
Qu     148906 E=     -402.5362417592 steps=  726 RMS= 0.90304E-03 Markov E=    -404.2898616     t=   609278.7
Qu     148907 E=     -388.9189895178 steps=  563 RMS= 0.88993E-03 Markov E=    -404.2898616     t=   609280.5
Qu     148908 E=     -386.6373384635 steps=  746 RMS= 0.90798E-03 Markov E=    -404.2898616     t=   609283.1
Qu     148909 E=     -404.2898519979 steps=  409 RMS= 0.97839E-03 Markov E=    -404.2898616     t=   609284.2
Qu     148910 E=     -404.2898516215 steps=  392 RMS= 0.91268E-03 Markov E=    -404.2898520     t=   609285.3
Qu     148911 E=     -404.2898366785 steps=  526 RMS= 0.83529E-03 Markov E=    -404.2898516     t=   609286.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148912  did not converge
Qu     148912 E=     -389.8203354810 steps=  992 RMS= 0.14638E-01 Markov E=    -404.2898367     t=   609290.7
Qu     148913 E=     -402.5968811123 steps=  368 RMS= 0.83618E-03 Markov E=    -404.2898367     t=   609291.7
Qu     148914 E=     -404.2898365829 steps=  403 RMS= 0.95792E-03 Markov E=    -404.2898367     t=   609292.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148915  did not converge
Qu     148915 E=   557875.7241347805 steps= 6662 RMS= 0.18741E-01 Markov E=    -404.2898366     t=   609323.1
Qu     148916 E=     -404.2898540020 steps=  400 RMS= 0.98713E-03 Markov E=    -404.2898366     t=   609324.2
Qu     148917 E=     -403.4429246928 steps=  706 RMS= 0.89393E-03 Markov E=    -404.2898540     t=   609326.6
Qu     148918 E=     -404.3078006655 steps=  440 RMS= 0.78731E-03 Markov E=    -404.2898540     t=   609327.8
Qu     148919 E=     -404.2898523325 steps=  436 RMS= 0.99330E-03 Markov E=    -404.3078007     t=   609329.1
Qu     148920 E=     -401.2628553872 steps=  761 RMS= 0.89577E-03 Markov E=    -404.2898523     t=   609331.8
Qu     148921 E=     -404.2898134906 steps=  503 RMS= 0.94734E-03 Markov E=    -404.2898523     t=   609333.3
Qu     148922 E=     -404.2898380670 steps=  475 RMS= 0.95262E-03 Markov E=    -404.2898135     t=   609334.8
Qu     148923 E=     -404.2900481071 steps=  474 RMS= 0.90563E-03 Markov E=    -404.2898381     t=   609336.2
WARNING - Quench  148924  did not converge
Qu     148924 E=  1006419.4780576710 steps=10000 RMS=  4.9225     Markov E=    -404.2900481     t=   609380.9
Qu     148925 E=     -404.2898454595 steps=  499 RMS= 0.94571E-03 Markov E=    -404.2900481     t=   609382.4
Qu     148926 E=     -404.2897925097 steps=  360 RMS= 0.75604E-03 Markov E=    -404.2898455     t=   609383.3
Qu     148927 E=     -400.9366458629 steps=  401 RMS= 0.78073E-03 Markov E=    -404.2897925     t=   609384.5
Qu     148928 E=     -402.5813817373 steps=  365 RMS= 0.85339E-03 Markov E=    -404.2897925     t=   609385.5
Qu     148929 E=     -403.0922488997 steps=  373 RMS= 0.92841E-03 Markov E=    -404.2897925     t=   609386.5
Qu     148930 E=     -387.0660839775 steps=  640 RMS= 0.91373E-03 Markov E=    -404.2897925     t=   609388.6
Qu     148931 E=     -399.3357313948 steps=  768 RMS= 0.85146E-03 Markov E=    -404.2897925     t=   609391.3
Qu     148932 E=   149697.0936869158 steps= 5128 RMS= 0.94592E-03 Markov E=    -404.2897925     t=   609412.6
Qu     148933 E=     -404.5373041983 steps=  417 RMS= 0.99544E-03 Markov E=    -404.2897925     t=   609413.8
Qu     148934 E=     -401.7223479796 steps=  631 RMS= 0.95076E-03 Markov E=    -404.5373042     t=   609415.9
Qu     148935 E=     -401.4620045278 steps=  568 RMS= 0.76693E-03 Markov E=    -404.5373042     t=   609417.7
Qu     148936 E=     -399.0066313938 steps=  509 RMS= 0.92261E-03 Markov E=    -404.5373042     t=   609419.3
Qu     148937 E=     -404.4734012271 steps=  680 RMS= 0.81693E-03 Markov E=    -404.5373042     t=   609421.6
Qu     148938 E=     -399.0161452163 steps=  630 RMS= 0.85961E-03 Markov E=    -404.4734012     t=   609423.7
Qu     148939 E=     -404.5373054525 steps=  393 RMS= 0.98112E-03 Markov E=    -404.4734012     t=   609424.8
Qu     148940 E=     -376.3553105741 steps=  789 RMS= 0.92338E-03 Markov E=    -404.5373055     t=   609427.6
Qu     148941 E=     -404.5372978211 steps=  503 RMS= 0.99013E-03 Markov E=    -404.5373055     t=   609429.1
Qu     148942 E=     -404.5373205399 steps=  394 RMS= 0.94814E-03 Markov E=    -404.5372978     t=   609430.2
Qu     148943 E=     -403.1797971124 steps=  368 RMS= 0.99831E-03 Markov E=    -404.5373205     t=   609431.2
Qu     148944 E=     -401.9026133551 steps=  927 RMS= 0.84475E-03 Markov E=    -403.1797971     t=   609434.6
Qu     148945 E=     -392.4400764094 steps=  656 RMS= 0.93583E-03 Markov E=    -403.1797971     t=   609436.8
Qu     148946 E=     -400.8326750626 steps=  494 RMS= 0.96268E-03 Markov E=    -403.1797971     t=   609438.3
Qu     148947 E=     -401.7487284473 steps=  710 RMS= 0.88977E-03 Markov E=    -403.1797971     t=   609440.7
Qu     148948 E=     -399.1802075991 steps=  524 RMS= 0.97131E-03 Markov E=    -401.7487284     t=   609442.3
Qu     148949 E=     -399.1802165039 steps=  726 RMS= 0.91442E-03 Markov E=    -399.1802076     t=   609444.8
Qu     148950 E=     -396.8960046985 steps=  726 RMS= 0.79896E-03 Markov E=    -399.1802165     t=   609447.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     148951 E=     -397.5226195233 steps=  788 RMS= 0.56174E-03 Markov E=    -399.1802165     t=   609450.1
Qu     148952 E=     -399.1895109540 steps=  736 RMS= 0.93363E-03 Markov E=    -399.1802165     t=   609452.6
Qu     148953 E=     -400.0691747443 steps=  708 RMS= 0.74004E-03 Markov E=    -399.1895110     t=   609454.9
Qu     148954 E=     -400.0497463902 steps=  415 RMS= 0.87031E-03 Markov E=    -400.0691747     t=   609456.1
Qu     148955 E=     -391.3281279954 steps=  881 RMS= 0.99910E-03 Markov E=    -400.0497464     t=   609459.2
Qu     148956 E=     -400.0640278578 steps=  592 RMS= 0.69926E-03 Markov E=    -400.0497464     t=   609461.1
Qu     148957 E=     -394.6507644109 steps=  972 RMS= 0.99562E-03 Markov E=    -400.0640279     t=   609464.7
Qu     148958 E=     -395.5458669528 steps=  950 RMS= 0.87416E-03 Markov E=    -400.0640279     t=   609468.0
Qu     148959 E=     -400.0496229181 steps=  629 RMS= 0.63198E-03 Markov E=    -395.5458670     t=   609470.1
Qu     148960 E=     -400.0497618972 steps=  483 RMS= 0.78697E-03 Markov E=    -400.0496229     t=   609471.5
Qu     148961 E=     -400.0497967934 steps=  426 RMS= 0.94462E-03 Markov E=    -400.0497619     t=   609472.7
Qu     148962 E=     -400.0497986425 steps=  527 RMS= 0.95095E-03 Markov E=    -400.0497968     t=   609474.3
Qu     148963 E=     -399.4766798341 steps=  676 RMS= 0.86605E-03 Markov E=    -400.0497986     t=   609476.5
Qu     148964 E=     -399.4574766456 steps=  413 RMS= 0.92368E-03 Markov E=    -399.4766798     t=   609477.7
Qu     148965 E=     -399.4173585161 steps=  614 RMS= 0.88345E-03 Markov E=    -399.4574766     t=   609479.6
WARNING - Quench  148966  did not converge
Qu     148966 E=   968119.8829890707 steps=10000 RMS=  18.392     Markov E=    -399.4574766     t=   609523.8
Qu     148967 E=     -399.4574835177 steps=  424 RMS= 0.98134E-03 Markov E=    -399.4574766     t=   609525.0
Qu     148968 E=     -390.8934745426 steps=  959 RMS= 0.95845E-03 Markov E=    -399.4574835     t=   609528.2
Qu     148969 E=     -391.8596968760 steps=  833 RMS= 0.70776E-03 Markov E=    -399.4574835     t=   609531.2
Qu     148970 E=     -394.9759361328 steps=  687 RMS= 0.97907E-03 Markov E=    -399.4574835     t=   609533.6
Qu     148971 E=     -400.0497816446 steps=  433 RMS= 0.93173E-03 Markov E=    -399.4574835     t=   609534.8
Qu     148972 E=     -400.0497061729 steps=  619 RMS= 0.93574E-03 Markov E=    -400.0497816     t=   609536.8
Qu     148973 E=     -400.0497727142 steps=  534 RMS= 0.86406E-03 Markov E=    -400.0497062     t=   609538.5
Qu     148974 E=     -400.0281532134 steps=  684 RMS= 0.98645E-03 Markov E=    -400.0497727     t=   609540.7
Qu     148975 E=     -400.0497865698 steps=  472 RMS= 0.90578E-03 Markov E=    -400.0281532     t=   609542.1
Qu     148976 E=     -400.0498055791 steps=  654 RMS= 0.80235E-03 Markov E=    -400.0497866     t=   609544.3
Qu     148977 E=     -399.4591472354 steps=  710 RMS= 0.84989E-03 Markov E=    -400.0498056     t=   609546.6
Qu     148978 E=     -400.0497456013 steps=  578 RMS= 0.84350E-03 Markov E=    -399.4591472     t=   609548.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  148979  did not converge
Qu     148979 E=   550036.5673914513 steps= 7434 RMS= 0.14825E-01 Markov E=    -400.0497456     t=   609581.1
Qu     148980 E=     -400.0497791052 steps=  460 RMS= 0.77241E-03 Markov E=    -400.0497456     t=   609582.5
Qu     148981 E=     -390.3961217908 steps=  751 RMS= 0.93134E-03 Markov E=    -400.0497791     t=   609585.1
Qu     148982 E=     -400.0497937107 steps=  443 RMS= 0.94150E-03 Markov E=    -400.0497791     t=   609586.3
Qu     148983 E=     -400.7325445250 steps=  893 RMS= 0.73321E-03 Markov E=    -400.0497937     t=   609589.6
Qu     148984 E=     -379.0904315242 steps=  753 RMS= 0.98877E-03 Markov E=    -400.7325445     t=   609592.1
Qu     148985 E=     -400.3044505326 steps=  340 RMS= 0.84982E-03 Markov E=    -400.7325445     t=   609593.0
Qu     148986 E=     -399.1802007954 steps=  481 RMS= 0.75397E-03 Markov E=    -400.3044505     t=   609594.4
Qu     148987 E=     -400.3044730680 steps=  368 RMS= 0.92070E-03 Markov E=    -400.3044505     t=   609595.4
Qu     148988 E=     -381.3787745536 steps=  547 RMS= 0.83211E-03 Markov E=    -400.3044731     t=   609597.1
Qu     148989 E=     -400.0497932315 steps=  487 RMS= 0.93681E-03 Markov E=    -400.3044731     t=   609598.5
Qu     148990 E=     -399.1801935816 steps=  463 RMS= 0.98378E-03 Markov E=    -400.3044731     t=   609599.9
Qu     148991 E=     -397.5221472462 steps=  742 RMS= 0.76114E-03 Markov E=    -399.1801936     t=   609602.5
Qu     148992 E=     -399.1916833221 steps=  730 RMS= 0.92471E-03 Markov E=    -399.1801936     t=   609604.9
Qu     148993 E=     -400.3044440337 steps=  354 RMS= 0.76451E-03 Markov E=    -399.1916833     t=   609605.9
Qu     148994 E=     -397.5221496077 steps=  736 RMS= 0.83730E-03 Markov E=    -400.3044440     t=   609608.4
Qu     148995 E=     -399.1922329157 steps=  748 RMS= 0.81479E-03 Markov E=    -400.3044440     t=   609611.0
Qu     148996 E=     -396.4197577020 steps=  486 RMS= 0.95667E-03 Markov E=    -400.3044440     t=   609612.4
Qu     148997 E=     -400.3044843129 steps=  423 RMS= 0.98712E-03 Markov E=    -400.3044440     t=   609613.6
Qu     148998 E=     -400.0497325799 steps=  692 RMS= 0.94792E-03 Markov E=    -400.3044843     t=   609616.0
Qu     148999 E=     -398.2144824858 steps=  817 RMS= 0.81398E-03 Markov E=    -400.0497326     t=   609618.9
Qu     149000 E=     -398.2144341357 steps=  363 RMS= 0.93688E-03 Markov E=    -398.2144825     t=   609619.9
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     149001 E=     -401.1014749589 steps=  763 RMS= 0.91387E-03 Markov E=    -398.2144341     t=   609622.6
Qu     149002 E=     -401.1068945524 steps=  489 RMS= 0.98167E-03 Markov E=    -401.1014750     t=   609624.0
Qu     149003 E=     -395.2395034878 steps=  550 RMS= 0.84925E-03 Markov E=    -401.1068946     t=   609625.8
Qu     149004 E=     -399.9170805531 steps=  469 RMS= 0.93164E-03 Markov E=    -401.1068946     t=   609627.2
Qu     149005 E=     -385.9681695849 steps= 1043 RMS= 0.83408E-03 Markov E=    -399.9170806     t=   609630.9
Qu     149006 E=     -389.3990368296 steps=  936 RMS= 0.60105E-03 Markov E=    -399.9170806     t=   609634.2
Qu     149007 E=     -399.8223077807 steps=  487 RMS= 0.94952E-03 Markov E=    -399.9170806     t=   609635.7
Qu     149008 E=     -399.9179088941 steps=  586 RMS= 0.73847E-03 Markov E=    -399.8223078     t=   609637.6
Qu     149009 E=     -399.9170851551 steps=  616 RMS= 0.87474E-03 Markov E=    -399.9179089     t=   609639.6
Qu     149010 E=     -397.5029032144 steps=  501 RMS= 0.99458E-03 Markov E=    -399.9170852     t=   609641.2
Qu     149011 E=     -399.9170597132 steps=  468 RMS= 0.92388E-03 Markov E=    -399.9170852     t=   609642.6
Qu     149012 E=     -399.9180258799 steps=  542 RMS= 0.91816E-03 Markov E=    -399.9170597     t=   609644.2
Qu     149013 E=     -396.0284561284 steps=  630 RMS= 0.91951E-03 Markov E=    -399.9180259     t=   609646.3
Qu     149014 E=     -397.6286861294 steps=  520 RMS= 0.90221E-03 Markov E=    -399.9180259     t=   609647.9
Qu     149015 E=     -397.5534396591 steps=  675 RMS= 0.79426E-03 Markov E=    -399.9180259     t=   609650.2
Qu     149016 E=     -394.0441708477 steps=  707 RMS= 0.98698E-03 Markov E=    -399.9180259     t=   609652.6
Qu     149017 E=     -406.0594026876 steps=  669 RMS= 0.88497E-03 Markov E=    -399.9180259     t=   609654.9
Qu     149018 E=     -385.4067360613 steps=  619 RMS= 0.75176E-03 Markov E=    -406.0594027     t=   609656.9
Qu     149019 E=     -402.4665479381 steps=  419 RMS= 0.93586E-03 Markov E=    -406.0594027     t=   609658.1
Qu     149020 E=     -395.4782389830 steps=  807 RMS= 0.95026E-03 Markov E=    -406.0594027     t=   609661.0
Qu     149021 E=     -402.0958357896 steps=  909 RMS= 0.80740E-03 Markov E=    -406.0594027     t=   609664.3
Qu     149022 E=     -398.0296939431 steps=  613 RMS= 0.95461E-03 Markov E=    -406.0594027     t=   609666.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149023  did not converge
Qu     149023 E=   977551.4658719635 steps= 6866 RMS= 0.47651E-01 Markov E=    -406.0594027     t=   609696.8
WARNING - Quench  149024  did not converge
Qu     149024 E=  1063724.6026998700 steps=10000 RMS= 0.37672E-01 Markov E=    -406.0594027     t=   609741.5
Qu     149025 E=     -406.0594888488 steps=  430 RMS= 0.89076E-03 Markov E=    -406.0594027     t=   609742.7
Qu     149026 E=     -400.7186345831 steps=  461 RMS= 0.99795E-03 Markov E=    -406.0594888     t=   609744.1
Qu     149027 E=     -398.2847192848 steps=  643 RMS= 0.60046E-03 Markov E=    -406.0594888     t=   609746.3
Qu     149028 E=     -402.4666043841 steps=  474 RMS= 0.90450E-03 Markov E=    -406.0594888     t=   609747.7
Qu     149029 E=     -398.7918647713 steps=  471 RMS= 0.93342E-03 Markov E=    -406.0594888     t=   609749.1
Qu     149030 E=     -400.7078758886 steps=  498 RMS= 0.85946E-03 Markov E=    -406.0594888     t=   609750.6
Qu     149031 E=     -406.0410352239 steps=  728 RMS= 0.82003E-03 Markov E=    -406.0594888     t=   609753.0
Qu     149032 E=     -400.1054467925 steps=  474 RMS= 0.97888E-03 Markov E=    -406.0410352     t=   609754.4
Qu     149033 E=     -406.0593858716 steps=  359 RMS= 0.94478E-03 Markov E=    -406.0410352     t=   609755.4
Qu     149034 E=     -398.0282170108 steps=  609 RMS= 0.85796E-03 Markov E=    -406.0593859     t=   609757.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149035  did not converge
Qu     149035 E=   414868.5696757500 steps= 5945 RMS= 0.63326E-02 Markov E=    -406.0593859     t=   609784.0
Qu     149036 E=     -406.0595237813 steps=  495 RMS= 0.77244E-03 Markov E=    -406.0593859     t=   609785.6
Qu     149037 E=     -406.6242645168 steps=  434 RMS= 0.93253E-03 Markov E=    -406.0595238     t=   609786.8
Qu     149038 E=     -397.8494731035 steps=  460 RMS= 0.91873E-03 Markov E=    -406.6242645     t=   609788.1
Qu     149039 E=     -402.4665803354 steps=  434 RMS= 0.98545E-03 Markov E=    -406.6242645     t=   609789.4
Qu     149040 E=     -392.8804218078 steps=  820 RMS= 0.90960E-03 Markov E=    -406.6242645     t=   609792.1
Qu     149041 E=     -406.6242735906 steps=  384 RMS= 0.98934E-03 Markov E=    -406.6242645     t=   609793.2
Qu     149042 E=     -402.4665551973 steps=  422 RMS= 0.99695E-03 Markov E=    -406.6242736     t=   609794.4
Qu     149043 E=     -383.5764859989 steps=  894 RMS= 0.98111E-03 Markov E=    -406.6242736     t=   609797.6
Qu     149044 E=     -402.3237486211 steps=  394 RMS= 0.98673E-03 Markov E=    -406.6242736     t=   609798.7
Qu     149045 E=     -384.6999905105 steps=  831 RMS= 0.85234E-03 Markov E=    -406.6242736     t=   609801.6
Qu     149046 E=     -402.2591144188 steps=  452 RMS= 0.92997E-03 Markov E=    -406.6242736     t=   609802.9
Qu     149047 E=     -398.0268476868 steps=  645 RMS= 0.97477E-03 Markov E=    -406.6242736     t=   609805.0
Qu     149048 E=     -400.9982963520 steps=  439 RMS= 0.95541E-03 Markov E=    -406.6242736     t=   609806.3
Qu     149049 E=     -401.1068757440 steps=  722 RMS= 0.84491E-03 Markov E=    -406.6242736     t=   609808.8
Qu     149050 E=     -398.1026864886 steps=  608 RMS= 0.79360E-03 Markov E=    -406.6242736     t=   609810.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     149051 E=     -385.4805481986 steps=  660 RMS= 0.91820E-03 Markov E=    -406.6242736     t=   609812.9
Qu     149052 E=     -390.3525114190 steps=  652 RMS= 0.81502E-03 Markov E=    -406.6242736     t=   609815.1
Qu     149053 E=     -388.0321709445 steps=  635 RMS= 0.91604E-03 Markov E=    -406.6242736     t=   609817.1
Qu     149054 E=     -405.4278923548 steps=  388 RMS= 0.84718E-03 Markov E=    -406.6242736     t=   609818.2
Qu     149055 E=     -392.4923125089 steps=  591 RMS= 0.79765E-03 Markov E=    -405.4278924     t=   609820.1
Qu     149056 E=     -394.2371390491 steps=  540 RMS= 0.94203E-03 Markov E=    -405.4278924     t=   609821.7
Qu     149057 E=     -406.7759257343 steps=  399 RMS= 0.95238E-03 Markov E=    -405.4278924     t=   609822.8
Qu     149058 E=     -407.0590691221 steps=  750 RMS= 0.93341E-03 Markov E=    -406.7759257     t=   609825.5
Qu     149059 E=     -390.0418538808 steps=  889 RMS= 0.93729E-03 Markov E=    -407.0590691     t=   609828.7
Qu     149060 E=     -402.8676312680 steps=  592 RMS= 0.89121E-03 Markov E=    -407.0590691     t=   609830.6
Qu     149061 E=     -402.8536207595 steps=  754 RMS= 0.95340E-03 Markov E=    -407.0590691     t=   609833.2
Qu     149062 E=     -407.0591166344 steps=  509 RMS= 0.75438E-03 Markov E=    -407.0590691     t=   609834.8
Qu     149063 E=     -391.1829479414 steps=  784 RMS= 0.97594E-03 Markov E=    -407.0591166     t=   609837.5
Qu     149064 E=     -402.8535851314 steps=  443 RMS= 0.98643E-03 Markov E=    -407.0591166     t=   609838.8
Qu     149065 E=     -403.8386413361 steps=  413 RMS= 0.98116E-03 Markov E=    -407.0591166     t=   609839.9
Qu     149066 E=     -384.4428143397 steps=  655 RMS= 0.98866E-03 Markov E=    -407.0591166     t=   609842.1
Qu     149067 E=     -397.3714493894 steps=  440 RMS= 0.92742E-03 Markov E=    -407.0591166     t=   609843.3
WARNING - Quench  149068  did not converge
Qu     149068 E=   971907.8825402461 steps=10000 RMS= 0.41704     Markov E=    -407.0591166     t=   609887.1
Qu     149069 E=     -395.2408573904 steps=  824 RMS= 0.71284E-03 Markov E=    -407.0591166     t=   609890.0
Qu     149070 E=     -403.9104523944 steps=  536 RMS= 0.87559E-03 Markov E=    -407.0591166     t=   609891.7
Qu     149071 E=     -394.1327529359 steps=  623 RMS= 0.82838E-03 Markov E=    -407.0591166     t=   609893.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149072  did not converge
Qu     149072 E=   707510.4010503560 steps=  164 RMS=  155.07     Markov E=    -407.0591166     t=   609894.9
THR  10 in SEG  1 has failed the amide bond check with angle85.331 IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     149073 E=     -407.0591128374 steps=  402 RMS= 0.98601E-03 Markov E=    -407.0591166     t=   609896.0
Qu     149074 E=     -407.0591104018 steps=  534 RMS= 0.92607E-03 Markov E=    -407.0591128     t=   609897.7
Qu     149075 E=     -402.8438370451 steps=  747 RMS= 0.94055E-03 Markov E=    -407.0591104     t=   609900.3
Qu     149076 E=     -402.8535903988 steps=  403 RMS= 0.91205E-03 Markov E=    -407.0591104     t=   609901.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149077  did not converge
Qu     149077 E=   418587.4304913955 steps= 8721 RMS= 0.28441E-02 Markov E=    -407.0591104     t=   609940.6
Qu     149078 E=     -397.8936125431 steps=  525 RMS= 0.79858E-03 Markov E=    -407.0591104     t=   609942.2
Qu     149079 E=     -402.8535825676 steps=  428 RMS= 0.91897E-03 Markov E=    -407.0591104     t=   609943.4
Qu     149080 E=     -389.7645087273 steps=  805 RMS= 0.73434E-03 Markov E=    -407.0591104     t=   609946.1
Qu     149081 E=     -407.0591203034 steps=  417 RMS= 0.77650E-03 Markov E=    -407.0591104     t=   609947.3
Qu     149082 E=     -386.0143761460 steps=  686 RMS= 0.98864E-03 Markov E=    -407.0591203     t=   609949.5
Qu     149083 E=     -383.1827167104 steps=  817 RMS= 0.97904E-03 Markov E=    -407.0591203     t=   609952.4
Qu     149084 E=     -387.4320995845 steps=  693 RMS= 0.82963E-03 Markov E=    -407.0591203     t=   609954.7
Qu     149085 E=     -402.3562060678 steps=  642 RMS= 0.99024E-03 Markov E=    -407.0591203     t=   609956.9
Qu     149086 E=     -386.2421178923 steps=  465 RMS= 0.96122E-03 Markov E=    -407.0591203     t=   609958.2
Qu     149087 E=     -384.4101819380 steps=  876 RMS= 0.90607E-03 Markov E=    -407.0591203     t=   609961.3
Qu     149088 E=     -394.1609425423 steps=  800 RMS= 0.82017E-03 Markov E=    -407.0591203     t=   609964.1
Qu     149089 E=     -387.6642025145 steps=  644 RMS= 0.96929E-03 Markov E=    -407.0591203     t=   609966.2
Qu     149090 E=     -402.8536035137 steps=  449 RMS= 0.98471E-03 Markov E=    -407.0591203     t=   609967.5
Qu     149091 E=     -387.9181406205 steps=  750 RMS= 0.82126E-03 Markov E=    -407.0591203     t=   609970.1
Qu     149092 E=     -402.8536377284 steps= 1201 RMS= 0.54201E-03 Markov E=    -407.0591203     t=   609974.6
Qu     149093 E=     -385.1298673047 steps=  791 RMS= 0.86879E-03 Markov E=    -407.0591203     t=   609977.3
WARNING - Quench  149094  did not converge
Qu     149094 E=  2878742.7056676580 steps=10000 RMS=  3.2225     Markov E=    -407.0591203     t=   610022.0
Qu     149095 E=     -402.8535719088 steps=  446 RMS= 0.85483E-03 Markov E=    -407.0591203     t=   610023.3
Qu     149096 E=     3330.4679083953 steps=  656 RMS= 0.86219E-03 Markov E=    -407.0591203     t=   610025.5
Qu     149097 E=     -407.0591246481 steps=  602 RMS= 0.94590E-03 Markov E=    -407.0591203     t=   610027.5
Qu     149098 E=     -407.0590527964 steps=  358 RMS= 0.90560E-03 Markov E=    -407.0591246     t=   610028.5
Qu     149099 E=     -395.2106794047 steps=  613 RMS= 0.89626E-03 Markov E=    -407.0590528     t=   610030.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149100  did not converge
Qu     149100 E=   550042.9120466069 steps= 7143 RMS= 0.23728E-02 Markov E=    -407.0590528     t=   610061.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     149101 E=     -386.7772081840 steps=  838 RMS= 0.86565E-03 Markov E=    -407.0590528     t=   610064.5
Qu     149102 E=     -407.0591057388 steps=  460 RMS= 0.87309E-03 Markov E=    -407.0590528     t=   610065.8
Qu     149103 E=     -407.0590504931 steps=  555 RMS= 0.92114E-03 Markov E=    -407.0591057     t=   610068.0
Qu     149104 E=     -396.7691612431 steps=  500 RMS= 0.71939E-03 Markov E=    -407.0590505     t=   610069.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149105  did not converge
Qu     149105 E=   557879.6506614442 steps= 6032 RMS= 0.78779E-02 Markov E=    -407.0590505     t=   610104.2
Qu     149106 E=     -402.8663199628 steps=  868 RMS= 0.93809E-03 Markov E=    -407.0590505     t=   610108.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149107  did not converge
Qu     149107 E=   612787.4881740328 steps= 6592 RMS= 0.47628E-01 Markov E=    -407.0590505     t=   610145.9
Qu     149108 E=     -407.0591014186 steps=  556 RMS= 0.99651E-03 Markov E=    -407.0590505     t=   610148.0
Qu     149109 E=     -402.8535991997 steps=  496 RMS= 0.99850E-03 Markov E=    -407.0591014     t=   610149.7
Qu     149110 E=     -407.4916693409 steps=  507 RMS= 0.98704E-03 Markov E=    -407.0591014     t=   610151.5
Qu     149111 E=     -407.4737898136 steps=  383 RMS= 0.97573E-03 Markov E=    -407.4916693     t=   610152.6
WARNING - Quench  149112  did not converge
Qu     149112 E=   971906.9619846686 steps=10000 RMS= 0.38002E-01 Markov E=    -407.4737898     t=   610210.3
Qu     149113 E=     -393.5207771796 steps=  543 RMS= 0.93787E-03 Markov E=    -407.4737898     t=   610212.3
Qu     149114 E=     -387.5012522410 steps=  873 RMS= 0.98889E-03 Markov E=    -407.4737898     t=   610216.0
Qu     149115 E=     -400.2836940795 steps=  485 RMS= 0.87130E-03 Markov E=    -407.4737898     t=   610217.7
Qu     149116 E=     -407.8133771998 steps=  621 RMS= 0.78435E-03 Markov E=    -407.4737898     t=   610220.0
Qu     149117 E=     -407.8121549153 steps=  440 RMS= 0.98298E-03 Markov E=    -407.8133772     t=   610221.4
Qu     149118 E=     -407.8121107312 steps=  307 RMS= 0.90268E-03 Markov E=    -407.8121549     t=   610222.3
Qu     149119 E=     -412.4760652597 steps=  507 RMS= 0.85099E-03 Markov E=    -407.8121107     t=   610224.0
Qu     149120 E=     -412.4821958403 steps=  337 RMS= 0.92283E-03 Markov E=    -412.4760653     t=   610225.0
Qu     149121 E=     -402.8321882067 steps=  506 RMS= 0.97781E-03 Markov E=    -412.4821958     t=   610226.8
Qu     149122 E=     -397.0405645726 steps=  608 RMS= 0.87449E-03 Markov E=    -412.4821958     t=   610229.1
Qu     149123 E=     -393.3082157338 steps=  766 RMS= 0.84974E-03 Markov E=    -412.4821958     t=   610232.3
Qu     149124 E=     -400.0647128872 steps=  520 RMS= 0.97363E-03 Markov E=    -412.4821958     t=   610234.2
Qu     149125 E=     -388.6992303013 steps=  719 RMS= 0.97899E-03 Markov E=    -412.4821958     t=   610237.1
Qu     149126 E=     -412.4822321667 steps=  415 RMS= 0.97865E-03 Markov E=    -412.4821958     t=   610238.4
Qu     149127 E=     -403.7995721042 steps=  494 RMS= 0.84460E-03 Markov E=    -412.4822322     t=   610240.1
Qu     149128 E=     -396.5422204069 steps=  525 RMS= 0.99751E-03 Markov E=    -412.4822322     t=   610242.0
Qu     149129 E=     -412.4822204103 steps=  331 RMS= 0.95234E-03 Markov E=    -412.4822322     t=   610242.9
Qu     149130 E=     -403.6766512373 steps=  451 RMS= 0.81999E-03 Markov E=    -412.4822204     t=   610244.4
Qu     149131 E=     -407.8123850970 steps=  650 RMS= 0.99949E-03 Markov E=    -412.4822204     t=   610247.0
Qu     149132 E=     -395.8691154189 steps=  781 RMS= 0.99956E-03 Markov E=    -412.4822204     t=   610250.4
Qu     149133 E=     -399.2596387004 steps=  484 RMS= 0.79537E-03 Markov E=    -412.4822204     t=   610252.0
Qu     149134 E=     -407.8121475499 steps=  403 RMS= 0.84665E-03 Markov E=    -412.4822204     t=   610253.3
Qu     149135 E=     -412.4822127199 steps=  387 RMS= 0.76347E-03 Markov E=    -412.4822204     t=   610254.5
Qu     149136 E=     -408.1369189972 steps=  538 RMS= 0.90493E-03 Markov E=    -412.4822127     t=   610256.4
Qu     149137 E=     -407.8121603073 steps=  338 RMS= 0.91869E-03 Markov E=    -412.4822127     t=   610257.4
Qu     149138 E=     -412.4821785136 steps=  304 RMS= 0.88740E-03 Markov E=    -412.4822127     t=   610258.2
Qu     149139 E=     -407.8392926770 steps=  850 RMS= 0.91127E-03 Markov E=    -412.4821785     t=   610262.0
Qu     149140 E=     -405.0689316528 steps=  385 RMS= 0.89627E-03 Markov E=    -412.4821785     t=   610263.2
Qu     149141 E=     -412.4821805343 steps=  615 RMS= 0.91013E-03 Markov E=    -412.4821785     t=   610265.6
Qu     149142 E=     -391.7246533416 steps=  863 RMS= 0.90629E-03 Markov E=    -412.4821805     t=   610269.1
Qu     149143 E=     -412.4821973494 steps=  367 RMS= 0.87776E-03 Markov E=    -412.4821805     t=   610270.2
Qu     149144 E=     -412.4822191718 steps=  284 RMS= 0.93203E-03 Markov E=    -412.4821973     t=   610271.0
Qu     149145 E=     -400.1188502269 steps=  444 RMS= 0.91263E-03 Markov E=    -412.4822192     t=   610272.4
Qu     149146 E=     -374.1539350927 steps=  725 RMS= 0.93309E-03 Markov E=    -412.4822192     t=   610275.4
Qu     149147 E=     -407.8121506633 steps=  563 RMS= 0.82510E-03 Markov E=    -412.4822192     t=   610277.5
Qu     149148 E=     -412.0797506541 steps=  411 RMS= 0.91950E-03 Markov E=    -412.4822192     t=   610278.8
Qu     149149 E=     -407.4738253717 steps=  441 RMS= 0.88356E-03 Markov E=    -412.0797507     t=   610280.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149150  did not converge
Qu     149150 E=   407368.0814248763 steps= 4061 RMS= 0.55160E-02 Markov E=    -412.0797507     t=   610302.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     149151 E=     -405.5727981325 steps=  384 RMS= 0.95274E-03 Markov E=    -412.0797507     t=   610303.9
Qu     149152 E=     -407.8120234366 steps=  532 RMS= 0.93763E-03 Markov E=    -412.0797507     t=   610305.8
Qu     149153 E=     -412.0797794003 steps=  362 RMS= 0.98316E-03 Markov E=    -412.0797507     t=   610306.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149154  did not converge
Qu     149154 E=   563065.5923556427 steps= 5292 RMS= 0.51812E-02 Markov E=    -412.0797794     t=   610337.0
Qu     149155 E=     -388.7547512259 steps=  791 RMS= 0.93595E-03 Markov E=    -412.0797794     t=   610340.4
Qu     149156 E=     -407.4738138687 steps=  460 RMS= 0.93882E-03 Markov E=    -412.0797794     t=   610342.0
Qu     149157 E=     -412.0797897165 steps=  677 RMS= 0.84123E-03 Markov E=    -412.0797794     t=   610344.7
Qu     149158 E=     -387.5788672099 steps=  896 RMS= 0.65275E-03 Markov E=    -412.0797897     t=   610348.7
Qu     149159 E=     -412.0797824008 steps=  349 RMS= 0.94289E-03 Markov E=    -412.0797897     t=   610349.7
Qu     149160 E=     -412.0797736350 steps=  387 RMS= 0.96914E-03 Markov E=    -412.0797824     t=   610350.9
Qu     149161 E=     -403.9042835332 steps=  601 RMS= 0.91972E-03 Markov E=    -412.0797736     t=   610353.2
Qu     149162 E=     -407.4738237631 steps=  461 RMS= 0.87040E-03 Markov E=    -412.0797736     t=   610354.8
Qu     149163 E=     -407.2528785746 steps=  627 RMS= 0.99825E-03 Markov E=    -412.0797736     t=   610357.2
Qu     149164 E=     -412.0797910361 steps=  473 RMS= 0.97723E-03 Markov E=    -412.0797736     t=   610358.8
Qu     149165 E=     -405.0946233385 steps=  656 RMS= 0.91520E-03 Markov E=    -412.0797910     t=   610361.5
Qu     149166 E=     -412.0797703545 steps=  354 RMS= 0.88822E-03 Markov E=    -412.0797910     t=   610362.6
Qu     149167 E=     -393.4192218827 steps=  571 RMS= 0.89431E-03 Markov E=    -412.0797704     t=   610364.7
Qu     149168 E=     -412.0797858355 steps=  541 RMS= 0.95732E-03 Markov E=    -412.0797704     t=   610366.7
Qu     149169 E=     -407.8121604672 steps=  436 RMS= 0.98085E-03 Markov E=    -412.0797858     t=   610368.1
Qu     149170 E=     -407.4738292386 steps=  512 RMS= 0.98197E-03 Markov E=    -412.0797858     t=   610370.0
Qu     149171 E=     -400.3352544160 steps=  460 RMS= 0.95857E-03 Markov E=    -412.0797858     t=   610371.5
Qu     149172 E=     -404.7026858324 steps=  605 RMS= 0.84678E-03 Markov E=    -412.0797858     t=   610373.9
Qu     149173 E=     -404.2520750872 steps=  497 RMS= 0.99069E-03 Markov E=    -412.0797858     t=   610375.7
Qu     149174 E=     -377.1682358062 steps=  889 RMS= 0.58012E-03 Markov E=    -412.0797858     t=   610379.7
Qu     149175 E=     -403.9042745408 steps=  402 RMS= 0.98690E-03 Markov E=    -412.0797858     t=   610381.0
Qu     149176 E=     -401.9597113989 steps=  684 RMS= 0.97817E-03 Markov E=    -412.0797858     t=   610383.8
Qu     149177 E=     -398.9214726581 steps=  948 RMS= 0.95823E-03 Markov E=    -412.0797858     t=   610388.1
Qu     149178 E=     -401.9914677272 steps=  420 RMS= 0.70260E-03 Markov E=    -412.0797858     t=   610389.5
Qu     149179 E=     -401.4155781141 steps=  542 RMS= 0.85683E-03 Markov E=    -412.0797858     t=   610391.5
Qu     149180 E=     -407.4738117202 steps=  333 RMS= 0.89588E-03 Markov E=    -412.0797858     t=   610392.4
Qu     149181 E=     -393.1769793217 steps=  743 RMS= 0.84622E-03 Markov E=    -412.0797858     t=   610395.5
Qu     149182 E=     -412.0797895930 steps=  459 RMS= 0.99819E-03 Markov E=    -412.0797858     t=   610397.0
Qu     149183 E=     -409.1182620968 steps=  439 RMS= 0.99664E-03 Markov E=    -412.0797896     t=   610398.4
Qu     149184 E=     -401.2641108630 steps=  453 RMS= 0.85553E-03 Markov E=    -409.1182621     t=   610399.9
Qu     149185 E=     -385.0403329528 steps=  504 RMS= 0.94084E-03 Markov E=    -409.1182621     t=   610401.7
Qu     149186 E=     -393.3866106577 steps=  808 RMS= 0.75303E-03 Markov E=    -409.1182621     t=   610405.1
Qu     149187 E=     -409.1200155139 steps=  379 RMS= 0.97476E-03 Markov E=    -409.1182621     t=   610406.2
Qu     149188 E=     -395.3085253511 steps=  778 RMS= 0.97923E-03 Markov E=    -409.1200155     t=   610409.6
Qu     149189 E=     -391.6657745431 steps=  755 RMS= 0.91788E-03 Markov E=    -409.1200155     t=   610412.7
Qu     149190 E=     -391.5715153511 steps=  695 RMS= 0.77997E-03 Markov E=    -409.1200155     t=   610415.4
Qu     149191 E=     -401.2697940068 steps=  525 RMS= 0.87741E-03 Markov E=    -409.1200155     t=   610417.3
Qu     149192 E=     -393.0726473944 steps=  928 RMS= 0.65773E-03 Markov E=    -409.1200155     t=   610421.3
Qu     149193 E=     -402.3775480444 steps=  551 RMS= 0.87099E-03 Markov E=    -409.1200155     t=   610423.3
Qu     149194 E=     -395.1899361380 steps= 1096 RMS= 0.65951E-03 Markov E=    -409.1200155     t=   610428.5
Qu     149195 E=     -401.0373520472 steps= 1029 RMS= 0.84618E-03 Markov E=    -409.1200155     t=   610433.3
Qu     149196 E=     -409.1182064464 steps=  345 RMS= 0.92259E-03 Markov E=    -409.1200155     t=   610434.3
Qu     149197 E=     -409.1182606055 steps=  447 RMS= 0.89950E-03 Markov E=    -409.1182064     t=   610435.8
Qu     149198 E=     -404.2605778499 steps=  496 RMS= 0.97147E-03 Markov E=    -409.1182606     t=   610437.5
Qu     149199 E=     -406.9217283823 steps=  427 RMS= 0.98633E-03 Markov E=    -409.1182606     t=   610438.9
Qu     149200 E=     -396.4715948826 steps=  528 RMS= 0.95592E-03 Markov E=    -409.1182606     t=   610440.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149201  did not converge
Qu     149201 E=   401911.9605980141 steps= 4994 RMS= 0.59768E-02 Markov E=    -409.1182606     t=   610469.7
Qu     149202 E=     -409.1204667729 steps=  608 RMS= 0.89065E-03 Markov E=    -409.1182606     t=   610472.0
Qu     149203 E=     -409.1182606475 steps=  376 RMS= 0.96321E-03 Markov E=    -409.1204668     t=   610473.2
Qu     149204 E=     -401.3859281805 steps=  670 RMS= 0.62192E-03 Markov E=    -409.1182606     t=   610475.9
Qu     149205 E=     -402.3775358794 steps=  448 RMS= 0.99858E-03 Markov E=    -409.1182606     t=   610477.4
Qu     149206 E=     -401.2659700544 steps=  658 RMS= 0.76966E-03 Markov E=    -409.1182606     t=   610480.0
Qu     149207 E=     -409.1182615717 steps=  474 RMS= 0.95181E-03 Markov E=    -401.2659701     t=   610481.6
Qu     149208 E=     -409.5243124836 steps=  491 RMS= 0.95351E-03 Markov E=    -409.1182616     t=   610483.3
Qu     149209 E=     -400.0523270261 steps=  464 RMS= 0.99091E-03 Markov E=    -409.5243125     t=   610484.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149210  did not converge
Qu     149210 E=     -397.5149228647 steps=  998 RMS= 0.30163E-02 Markov E=    -409.5243125     t=   610489.4
Qu     149211 E=     -409.5242769658 steps=  367 RMS= 0.91177E-03 Markov E=    -409.5243125     t=   610490.5
Qu     149212 E=     -396.1922954013 steps=  739 RMS= 0.83346E-03 Markov E=    -409.5242770     t=   610493.5
Qu     149213 E=     -396.2343800489 steps=  663 RMS= 0.94481E-03 Markov E=    -409.5242770     t=   610496.2
Qu     149214 E=     -410.5000337978 steps=  887 RMS= 0.98619E-03 Markov E=    -409.5242770     t=   610500.0
Qu     149215 E=     -393.0152511519 steps=  742 RMS= 0.89833E-03 Markov E=    -410.5000338     t=   610503.1
Qu     149216 E=     -409.5242405178 steps=  309 RMS= 0.98437E-03 Markov E=    -410.5000338     t=   610503.9
Qu     149217 E=     3264.5102937683 steps=  485 RMS= 0.97937E-03 Markov E=    -410.5000338     t=   610505.6
Qu     149218 E=     -408.1238626750 steps=  801 RMS= 0.84841E-03 Markov E=    -410.5000338     t=   610509.2
Qu     149219 E=     -388.1869359557 steps=  755 RMS= 0.95409E-03 Markov E=    -410.5000338     t=   610512.4
Qu     149220 E=     -409.5293282533 steps=  859 RMS= 0.84406E-03 Markov E=    -410.5000338     t=   610516.1
Qu     149221 E=     -400.0523442994 steps=  494 RMS= 0.88615E-03 Markov E=    -410.5000338     t=   610517.9
Qu     149222 E=     -400.0523536320 steps=  619 RMS= 0.96966E-03 Markov E=    -410.5000338     t=   610520.4
WARNING - Quench  149223  did not converge
Qu     149223 E=   919928.6528399818 steps=10000 RMS= 0.65185     Markov E=    -410.5000338     t=   610576.6
WARNING - Quench  149224  did not converge
Qu     149224 E=  1644853.3735853690 steps=10000 RMS= 0.86297     Markov E=    -410.5000338     t=   610633.9
Qu     149225 E=     -401.3858769243 steps=  401 RMS= 0.93968E-03 Markov E=    -410.5000338     t=   610635.2
Qu     149226 E=     -398.6574089185 steps=  625 RMS= 0.85541E-03 Markov E=    -410.5000338     t=   610637.7
Qu     149227 E=     -398.2289768939 steps=  529 RMS= 0.88899E-03 Markov E=    -410.5000338     t=   610639.6
Qu     149228 E=     -401.3859227125 steps=  691 RMS= 0.71262E-03 Markov E=    -410.5000338     t=   610642.5
Qu     149229 E=     -409.5242897058 steps=  334 RMS= 0.99045E-03 Markov E=    -410.5000338     t=   610643.4
Qu     149230 E=     -409.5242831372 steps=  339 RMS= 0.89100E-03 Markov E=    -409.5242897     t=   610644.4
Qu     149231 E=     -401.3859288975 steps=  511 RMS= 0.96881E-03 Markov E=    -409.5242831     t=   610646.2
Qu     149232 E=     -409.5243044869 steps=  372 RMS= 0.88022E-03 Markov E=    -409.5242831     t=   610647.3
Qu     149233 E=     -384.2194346766 steps=  521 RMS= 0.93655E-03 Markov E=    -409.5243045     t=   610649.2
Qu     149234 E=     -409.5243030212 steps=  469 RMS= 0.94554E-03 Markov E=    -409.5243045     t=   610650.7
Qu     149235 E=     -409.5243047502 steps=  335 RMS= 0.92984E-03 Markov E=    -409.5243030     t=   610651.7
Qu     149236 E=     -409.5243122562 steps=  511 RMS= 0.77368E-03 Markov E=    -409.5243048     t=   610653.6
Qu     149237 E=     -386.5648826737 steps=  437 RMS= 0.82949E-03 Markov E=    -409.5243123     t=   610654.9
Qu     149238 E=     -391.6981204396 steps=  497 RMS= 0.90364E-03 Markov E=    -409.5243123     t=   610656.6
Qu     149239 E=     -400.0523515237 steps=  453 RMS= 0.94959E-03 Markov E=    -409.5243123     t=   610658.1
Qu     149240 E=     -399.3194325634 steps=  990 RMS= 0.96020E-03 Markov E=    -409.5243123     t=   610662.5
Qu     149241 E=     -402.9953306430 steps=  577 RMS= 0.84549E-03 Markov E=    -409.5243123     t=   610664.7
Qu     149242 E=     -401.3859208321 steps=  460 RMS= 0.99041E-03 Markov E=    -409.5243123     t=   610666.2
Qu     149243 E=     -409.5242966809 steps=  321 RMS= 0.98677E-03 Markov E=    -409.5243123     t=   610667.1
Qu     149244 E=     -401.5618149384 steps=  659 RMS= 0.85828E-03 Markov E=    -409.5242967     t=   610669.8
Qu     149245 E=     -395.2737154912 steps=  710 RMS= 0.84981E-03 Markov E=    -409.5242967     t=   610672.8
Qu     149246 E=     -370.7601615304 steps=  594 RMS= 0.89043E-03 Markov E=    -409.5242967     t=   610675.1
Qu     149247 E=     -409.1182589522 steps=  382 RMS= 0.90799E-03 Markov E=    -409.5242967     t=   610676.3
Qu     149248 E=     -409.1182760571 steps=  474 RMS= 0.89065E-03 Markov E=    -409.1182590     t=   610677.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149249  did not converge
Qu     149249 E=   418577.7742199627 steps= 7114 RMS= 0.49231E-02 Markov E=    -409.1182761     t=   610719.0
Qu     149250 E=     -401.1107394547 steps=  538 RMS= 0.93462E-03 Markov E=    -409.1182761     t=   610721.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     149251 E=     -386.4480283696 steps= 1211 RMS= 0.95203E-03 Markov E=    -409.1182761     t=   610726.6
Qu     149252 E=     -409.0986750339 steps=  481 RMS= 0.86001E-03 Markov E=    -409.1182761     t=   610728.3
Qu     149253 E=     -401.2697919076 steps=  479 RMS= 0.92124E-03 Markov E=    -409.0986750     t=   610729.9
Qu     149254 E=     -394.8914919323 steps=  759 RMS= 0.67591E-03 Markov E=    -409.0986750     t=   610733.2
Qu     149255 E=     -371.2650540655 steps=  834 RMS= 0.61057E-03 Markov E=    -409.0986750     t=   610736.8
Qu     149256 E=     -401.9135530451 steps=  819 RMS= 0.76593E-03 Markov E=    -409.0986750     t=   610740.4
Qu     149257 E=     -402.3775457347 steps=  455 RMS= 0.89337E-03 Markov E=    -409.0986750     t=   610741.8
Qu     149258 E=     -402.3775422967 steps=  492 RMS= 0.94049E-03 Markov E=    -409.0986750     t=   610743.6
WARNING - Quench  149259  did not converge
Qu     149259 E=  1260683.2846756220 steps=10000 RMS= 0.84821     Markov E=    -409.0986750     t=   610801.5
Qu     149260 E=     -409.1182606140 steps=  392 RMS= 0.95129E-03 Markov E=    -409.0986750     t=   610802.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149261  did not converge
Qu     149261 E=   418582.8584071287 steps= 6248 RMS= 0.55558E-02 Markov E=    -409.1182606     t=   610838.4
Qu     149262 E=     -400.6071557721 steps=  817 RMS= 0.77436E-03 Markov E=    -409.1182606     t=   610841.9
Qu     149263 E=     -409.1182525464 steps=  468 RMS= 0.97766E-03 Markov E=    -409.1182606     t=   610843.5
Qu     149264 E=     -387.8829512535 steps=  881 RMS= 0.82518E-03 Markov E=    -409.1182525     t=   610847.4
Qu     149265 E=     -401.2697815742 steps=  481 RMS= 0.99124E-03 Markov E=    -409.1182525     t=   610849.0
Qu     149266 E=     -400.7587670858 steps=  554 RMS= 0.95996E-03 Markov E=    -409.1182525     t=   610851.1
Qu     149267 E=     -400.0881263768 steps=  535 RMS= 0.94140E-03 Markov E=    -409.1182525     t=   610853.1
Qu     149268 E=     -389.5475263227 steps=  933 RMS= 0.76473E-03 Markov E=    -409.1182525     t=   610857.2
Qu     149269 E=     -391.2046748784 steps=  733 RMS= 0.93863E-03 Markov E=    -409.1182525     t=   610860.3
Qu     149270 E=     -402.3775281415 steps=  531 RMS= 0.92275E-03 Markov E=    -409.1182525     t=   610862.2
Qu     149271 E=     -387.5385082473 steps=  590 RMS= 0.71133E-03 Markov E=    -409.1182525     t=   610864.5
Qu     149272 E=     -400.7950175967 steps=  653 RMS= 0.74494E-03 Markov E=    -409.1182525     t=   610867.1
Qu     149273 E=     -385.9819886405 steps=  944 RMS= 0.60260E-03 Markov E=    -409.1182525     t=   610871.4
Qu     149274 E=     -409.1182234716 steps=  394 RMS= 0.99377E-03 Markov E=    -409.1182525     t=   610872.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149275  did not converge
Qu     149275 E=   942168.2111491503 steps= 8708 RMS= 0.60030E-01 Markov E=    -409.1182235     t=   610923.1
Qu     149276 E=     -409.1182603746 steps=  640 RMS= 0.81351E-03 Markov E=    -409.1182235     t=   610925.7
Qu     149277 E=     2101.8743432130 steps=  770 RMS= 0.86059E-03 Markov E=    -409.1182604     t=   610928.9
Qu     149278 E=     -387.0232675093 steps=  727 RMS= 0.77282E-03 Markov E=    -409.1182604     t=   610931.9
Qu     149279 E=     -391.8770504694 steps= 1225 RMS= 0.84223E-03 Markov E=    -409.1182604     t=   610937.6
Qu     149280 E=     -401.2640874247 steps=  397 RMS= 0.97506E-03 Markov E=    -409.1182604     t=   610938.9
Qu     149281 E=     -401.2640853636 steps=  468 RMS= 0.96572E-03 Markov E=    -409.1182604     t=   610940.5
Qu     149282 E=     -389.5100374396 steps=  775 RMS= 0.87944E-03 Markov E=    -409.1182604     t=   610943.8
Qu     149283 E=     -396.3101484446 steps=  929 RMS= 0.98351E-03 Markov E=    -409.1182604     t=   610947.9
Qu     149284 E=     -409.1182309663 steps=  439 RMS= 0.94345E-03 Markov E=    -409.1182604     t=   610949.3
Qu     149285 E=     -409.1182129777 steps=  315 RMS= 0.99011E-03 Markov E=    -409.1182310     t=   610950.2
Qu     149286 E=     -409.1182524008 steps=  391 RMS= 0.99371E-03 Markov E=    -409.1182130     t=   610951.4
Qu     149287 E=     -409.1182512573 steps=  356 RMS= 0.93813E-03 Markov E=    -409.1182524     t=   610952.4
Qu     149288 E=     -391.4938228482 steps=  704 RMS= 0.76457E-03 Markov E=    -409.1182513     t=   610955.2
Qu     149289 E=     -409.1182684017 steps=  647 RMS= 0.93649E-03 Markov E=    -409.1182513     t=   610957.7
Qu     149290 E=     -395.0010110559 steps=  412 RMS= 0.98498E-03 Markov E=    -409.1182684     t=   610959.0
Qu     149291 E=     -386.0279490927 steps=  623 RMS= 0.91993E-03 Markov E=    -409.1182684     t=   610961.4
Qu     149292 E=     -407.4897681703 steps=  502 RMS= 0.86336E-03 Markov E=    -409.1182684     t=   610963.1
Qu     149293 E=     -402.3774654325 steps=  813 RMS= 0.94930E-03 Markov E=    -409.1182684     t=   610966.6
Qu     149294 E=     -399.7761785235 steps=  654 RMS= 0.63948E-03 Markov E=    -409.1182684     t=   610969.3
Qu     149295 E=     -399.2678784761 steps=  838 RMS= 0.94887E-03 Markov E=    -409.1182684     t=   610972.9
Qu     149296 E=     -409.1182667162 steps=  390 RMS= 0.96843E-03 Markov E=    -409.1182684     t=   610974.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149297  did not converge
Qu     149297 E=   564366.4142014605 steps= 7927 RMS= 0.26384E-02 Markov E=    -409.1182667     t=   611019.9
Qu     149298 E=     -396.9241172316 steps=  810 RMS= 0.68897E-03 Markov E=    -409.1182667     t=   611023.5
Qu     149299 E=     -395.8664359268 steps=  537 RMS= 0.86619E-03 Markov E=    -409.1182667     t=   611025.5
Qu     149300 E=     -409.1182675769 steps=  485 RMS= 0.99903E-03 Markov E=    -409.1182667     t=   611027.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     149301 E=     -401.8743458436 steps=  587 RMS= 0.97232E-03 Markov E=    -409.1182676     t=   611029.5
Qu     149302 E=     -402.3775496158 steps=  444 RMS= 0.96670E-03 Markov E=    -409.1182676     t=   611031.0
Qu     149303 E=     -388.6855534872 steps=  896 RMS= 0.89277E-03 Markov E=    -409.1182676     t=   611035.0
Qu     149304 E=     -409.1182640099 steps=  331 RMS= 0.81230E-03 Markov E=    -409.1182676     t=   611035.9
Qu     149305 E=     -401.2703113495 steps=  689 RMS= 0.72103E-03 Markov E=    -409.1182640     t=   611038.7
Qu     149306 E=     -389.2736392985 steps=  837 RMS= 0.75059E-03 Markov E=    -409.1182640     t=   611042.4
Qu     149307 E=     -409.1182608174 steps=  374 RMS= 0.97491E-03 Markov E=    -409.1182640     t=   611043.5
Qu     149308 E=     -401.8743297845 steps=  462 RMS= 0.87193E-03 Markov E=    -409.1182608     t=   611045.1
Qu     149309 E=     -402.3775195196 steps=  437 RMS= 0.85923E-03 Markov E=    -409.1182608     t=   611046.5
Qu     149310 E=     -402.3775446821 steps=  410 RMS= 0.74271E-03 Markov E=    -409.1182608     t=   611047.8
Qu     149311 E=     -409.1182486192 steps=  337 RMS= 0.82503E-03 Markov E=    -409.1182608     t=   611048.8
Qu     149312 E=     -402.3775457201 steps=  626 RMS= 0.79046E-03 Markov E=    -409.1182486     t=   611051.2
Qu     149313 E=     -402.3775385417 steps=  489 RMS= 0.97933E-03 Markov E=    -409.1182486     t=   611052.9
Qu     149314 E=     -394.3300501244 steps=  752 RMS= 0.95475E-03 Markov E=    -409.1182486     t=   611056.0
Qu     149315 E=     -402.3775319233 steps=  424 RMS= 0.95341E-03 Markov E=    -409.1182486     t=   611057.3
Qu     149316 E=     -401.2697562525 steps=  606 RMS= 0.98289E-03 Markov E=    -409.1182486     t=   611059.8
Qu     149317 E=     -399.5911599653 steps=  432 RMS= 0.98236E-03 Markov E=    -409.1182486     t=   611061.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149318  did not converge
Qu     149318 E=   407358.0231072601 steps= 6117 RMS= 0.36763E-02 Markov E=    -409.1182486     t=   611096.5
Qu     149319 E=     -412.0797655915 steps=  688 RMS= 0.81431E-03 Markov E=    -409.1182486     t=   611099.4
Qu     149320 E=     -400.6543549562 steps=  626 RMS= 0.90814E-03 Markov E=    -412.0797656     t=   611101.9
Qu     149321 E=     -412.0797782809 steps=  319 RMS= 0.96622E-03 Markov E=    -412.0797656     t=   611102.8
WARNING - Quench  149322  did not converge
Qu     149322 E=  1067462.1064291890 steps=10000 RMS=  1.8678     Markov E=    -412.0797783     t=   611160.1
Qu     149323 E=     -401.9595213645 steps=  449 RMS= 0.73633E-03 Markov E=    -412.0797783     t=   611161.6
Qu     149324 E=     -407.4738270892 steps=  419 RMS= 0.96572E-03 Markov E=    -412.0797783     t=   611163.0
Qu     149325 E=     -384.1607000581 steps=  577 RMS= 0.92021E-03 Markov E=    -407.4738271     t=   611165.2
Qu     149326 E=     2787.5943348266 steps=  458 RMS= 0.89699E-03 Markov E=    -407.4738271     t=   611166.7
Qu     149327 E=     -412.0797784112 steps=  361 RMS= 0.98494E-03 Markov E=    -407.4738271     t=   611167.8
Qu     149328 E=     -404.9472465077 steps=  500 RMS= 0.70923E-03 Markov E=    -412.0797784     t=   611169.6
Qu     149329 E=     -398.1123048219 steps= 1002 RMS= 0.76932E-03 Markov E=    -412.0797784     t=   611174.3
Qu     149330 E=     -403.9042790207 steps=  473 RMS= 0.96391E-03 Markov E=    -412.0797784     t=   611175.9
Qu     149331 E=     -409.1200114882 steps=  395 RMS= 0.95085E-03 Markov E=    -412.0797784     t=   611177.1
Qu     149332 E=     2103.0634899968 steps=  550 RMS= 0.98377E-03 Markov E=    -409.1200115     t=   611179.1
Qu     149333 E=     -383.3005132484 steps=  612 RMS= 0.88840E-03 Markov E=    -409.1200115     t=   611181.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149334  did not converge
Qu     149334 E=   557937.7678411717 steps= 8042 RMS= 0.66125E-01 Markov E=    -409.1200115     t=   611227.9
Qu     149335 E=     -409.1182591695 steps=  432 RMS= 0.99698E-03 Markov E=    -409.1200115     t=   611229.3
Qu     149336 E=     -402.3775269779 steps=  512 RMS= 0.99454E-03 Markov E=    -409.1182592     t=   611231.1
Qu     149337 E=     -398.5141776368 steps=  513 RMS= 0.83005E-03 Markov E=    -409.1182592     t=   611232.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149338  did not converge
Qu     149338 E=   557929.8446196932 steps= 5569 RMS= 0.82891E-02 Markov E=    -409.1182592     t=   611263.7
Qu     149339 E=     -409.1182509281 steps=  360 RMS= 0.82175E-03 Markov E=    -409.1182592     t=   611264.8
Qu     149340 E=     -402.3780357803 steps=  656 RMS= 0.99251E-03 Markov E=    -409.1182509     t=   611267.3
Qu     149341 E=     -401.2698002225 steps=  441 RMS= 0.70937E-03 Markov E=    -409.1182509     t=   611268.7
Qu     149342 E=     -394.9544062790 steps=  841 RMS= 0.91623E-03 Markov E=    -409.1182509     t=   611272.5
Qu     149343 E=     -401.1002998616 steps=  772 RMS= 0.76290E-03 Markov E=    -409.1182509     t=   611275.7
Qu     149344 E=     -401.2641154819 steps=  615 RMS= 0.72233E-03 Markov E=    -409.1182509     t=   611278.2
Qu     149345 E=     -389.2468334084 steps=  442 RMS= 0.88149E-03 Markov E=    -409.1182509     t=   611279.6
Qu     149346 E=     -409.1248290784 steps=  450 RMS= 0.97970E-03 Markov E=    -409.1182509     t=   611281.0
Qu     149347 E=     -409.1182682907 steps=  412 RMS= 0.99523E-03 Markov E=    -409.1248291     t=   611282.3
Qu     149348 E=     -387.5230913150 steps=  586 RMS= 0.89092E-03 Markov E=    -409.1182683     t=   611284.7
Qu     149349 E=     -388.1772680562 steps=  762 RMS= 0.99562E-03 Markov E=    -409.1182683     t=   611287.9
Qu     149350 E=     -402.3775183951 steps=  757 RMS= 0.95540E-03 Markov E=    -409.1182683     t=   611291.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     149351 E=     -383.7851858895 steps=  735 RMS= 0.88500E-03 Markov E=    -409.1182683     t=   611294.1
Qu     149352 E=     -409.1182597444 steps=  389 RMS= 0.85416E-03 Markov E=    -409.1182683     t=   611295.3
Qu     149353 E=     -402.3775526208 steps=  391 RMS= 0.69264E-03 Markov E=    -409.1182597     t=   611296.5
Qu     149354 E=     -389.9896230355 steps=  766 RMS= 0.98848E-03 Markov E=    -409.1182597     t=   611299.8
Qu     149355 E=     -390.4722800811 steps=  745 RMS= 0.86345E-03 Markov E=    -409.1182597     t=   611303.0
Qu     149356 E=     -392.5447046313 steps=  579 RMS= 0.73668E-03 Markov E=    -409.1182597     t=   611305.2
Qu     149357 E=     -395.0010860370 steps=  493 RMS= 0.99779E-03 Markov E=    -409.1182597     t=   611306.9
Qu     149358 E=     -399.5990888115 steps=  609 RMS= 0.98576E-03 Markov E=    -409.1182597     t=   611309.3
Qu     149359 E=     -401.5937516532 steps=  711 RMS= 0.72408E-03 Markov E=    -409.1182597     t=   611312.2
Qu     149360 E=     -402.3775440778 steps=  821 RMS= 0.75755E-03 Markov E=    -409.1182597     t=   611315.7
Qu     149361 E=     -401.2641246576 steps=  498 RMS= 0.79263E-03 Markov E=    -409.1182597     t=   611317.4
WARNING - Quench  149362  did not converge
Qu     149362 E=   971900.0899918039 steps=10000 RMS=  2.0583     Markov E=    -409.1182597     t=   611374.9
Qu     149363 E=     -389.2297509808 steps=  561 RMS= 0.86108E-03 Markov E=    -409.1182597     t=   611377.0
Qu     149364 E=     -398.5402316680 steps=  451 RMS= 0.96808E-03 Markov E=    -409.1182597     t=   611378.5
WARNING - Quench  149365  did not converge
Qu     149365 E=   940244.6136804401 steps=10000 RMS=  1.6595     Markov E=    -409.1182597     t=   611436.3
Qu     149366 E=     -401.2697909843 steps=  666 RMS= 0.43164E-03 Markov E=    -409.1182597     t=   611439.1
Qu     149367 E=     -391.6128380910 steps=  837 RMS= 0.92494E-03 Markov E=    -409.1182597     t=   611442.6
Qu     149368 E=     -401.2641196302 steps=  490 RMS= 0.90585E-03 Markov E=    -409.1182597     t=   611444.4
Qu     149369 E=     -402.3775199904 steps=  426 RMS= 0.96012E-03 Markov E=    -409.1182597     t=   611445.7
Qu     149370 E=     -387.0290504091 steps=  613 RMS= 0.56878E-03 Markov E=    -409.1182597     t=   611448.1
Qu     149371 E=     -387.5384876648 steps=  512 RMS= 0.85753E-03 Markov E=    -409.1182597     t=   611449.9
Qu     149372 E=     -401.2697902825 steps=  469 RMS= 0.86394E-03 Markov E=    -409.1182597     t=   611451.5
Qu     149373 E=     -395.9401937430 steps=  698 RMS= 0.84297E-03 Markov E=    -409.1182597     t=   611454.4
Qu     149374 E=     -393.4477038228 steps=  641 RMS= 0.99632E-03 Markov E=    -409.1182597     t=   611456.9
Qu     149375 E=     -401.2696665818 steps=  446 RMS= 0.97252E-03 Markov E=    -409.1182597     t=   611458.4
Qu     149376 E=     -400.7587625813 steps=  387 RMS= 0.77740E-03 Markov E=    -409.1182597     t=   611459.6
Qu     149377 E=     -399.0291868189 steps=  731 RMS= 0.87076E-03 Markov E=    -409.1182597     t=   611462.8
Qu     149378 E=     -400.7587783537 steps=  415 RMS= 0.70958E-03 Markov E=    -409.1182597     t=   611464.1
Qu     149379 E=     2099.6835961156 steps=  498 RMS= 0.80110E-03 Markov E=    -409.1182597     t=   611465.8
Qu     149380 E=     -401.4233487145 steps=  800 RMS= 0.52227E-03 Markov E=    -409.1182597     t=   611469.2
Qu     149381 E=     -402.3775521922 steps=  407 RMS= 0.89513E-03 Markov E=    -409.1182597     t=   611470.5
Qu     149382 E=     -399.3435444446 steps=  706 RMS= 0.88723E-03 Markov E=    -409.1182597     t=   611473.4
Qu     149383 E=     -409.1182539315 steps=  592 RMS= 0.99860E-03 Markov E=    -409.1182597     t=   611475.7
Qu     149384 E=     3310.5846048794 steps=  596 RMS= 0.93610E-03 Markov E=    -409.1182539     t=   611478.0
Qu     149385 E=     -409.1182614485 steps=  427 RMS= 0.97287E-03 Markov E=    -409.1182539     t=   611479.3
Qu     149386 E=     -402.3775516425 steps=  556 RMS= 0.94377E-03 Markov E=    -409.1182614     t=   611481.4
Qu     149387 E=     -409.1182279746 steps=  353 RMS= 0.97814E-03 Markov E=    -409.1182614     t=   611482.4
Qu     149388 E=     -402.3775543878 steps=  506 RMS= 0.84773E-03 Markov E=    -409.1182280     t=   611484.2
Qu     149389 E=     -402.3774691579 steps=  643 RMS= 0.93772E-03 Markov E=    -409.1182280     t=   611486.7
Qu     149390 E=     -400.7587886600 steps=  545 RMS= 0.95967E-03 Markov E=    -409.1182280     t=   611488.7
Qu     149391 E=     -402.5988879145 steps=  465 RMS= 0.77624E-03 Markov E=    -409.1182280     t=   611490.3
Qu     149392 E=     -387.2520591076 steps= 1126 RMS= 0.85183E-03 Markov E=    -409.1182280     t=   611495.4
Qu     149393 E=     -391.5180628111 steps=  732 RMS= 0.79744E-03 Markov E=    -409.1182280     t=   611498.4
Qu     149394 E=     -409.1182590914 steps=  517 RMS= 0.99986E-03 Markov E=    -409.1182280     t=   611500.2
Qu     149395 E=     -399.7836403638 steps=  455 RMS= 0.95476E-03 Markov E=    -409.1182591     t=   611501.7
Qu     149396 E=     -409.1182416364 steps=  351 RMS= 0.95592E-03 Markov E=    -409.1182591     t=   611502.7
Qu     149397 E=     -409.1182716884 steps=  407 RMS= 0.97612E-03 Markov E=    -409.1182416     t=   611504.0
Qu     149398 E=     -409.1182633482 steps=  437 RMS= 0.95774E-03 Markov E=    -409.1182717     t=   611505.4
Qu     149399 E=     -401.2641022243 steps=  480 RMS= 0.76933E-03 Markov E=    -409.1182633     t=   611507.0
Qu     149400 E=     -388.1340359794 steps=  694 RMS= 0.67247E-03 Markov E=    -409.1182633     t=   611509.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     149401 E=     -402.3843750186 steps=  746 RMS= 0.89231E-03 Markov E=    -409.1182633     t=   611512.9
Qu     149402 E=     -409.1182658439 steps=  396 RMS= 0.86158E-03 Markov E=    -409.1182633     t=   611514.1
Qu     149403 E=     -401.3858234024 steps=  628 RMS= 0.89590E-03 Markov E=    -409.1182658     t=   611516.5
Qu     149404 E=     -401.3850651735 steps=  729 RMS= 0.96088E-03 Markov E=    -409.1182658     t=   611519.5
Qu     149405 E=     -398.5402333898 steps=  428 RMS= 0.96517E-03 Markov E=    -409.1182658     t=   611520.8
Qu     149406 E=     -409.1182519921 steps=  326 RMS= 0.85716E-03 Markov E=    -409.1182658     t=   611521.7
Qu     149407 E=     -401.2697853706 steps=  503 RMS= 0.96325E-03 Markov E=    -409.1182520     t=   611523.5
Qu     149408 E=     -383.7197640927 steps=  753 RMS= 0.91561E-03 Markov E=    -409.1182520     t=   611526.5
Qu     149409 E=     -409.1181891290 steps=  510 RMS= 0.98570E-03 Markov E=    -409.1182520     t=   611528.3
Qu     149410 E=     -402.3774858093 steps=  404 RMS= 0.91115E-03 Markov E=    -409.1181891     t=   611529.5
Qu     149411 E=     -388.7144998189 steps=  732 RMS= 0.83500E-03 Markov E=    -409.1181891     t=   611532.6
Qu     149412 E=     -392.8611335720 steps=  986 RMS= 0.78381E-03 Markov E=    -409.1181891     t=   611537.0
Qu     149413 E=     -390.5852691411 steps=  689 RMS= 0.93922E-03 Markov E=    -409.1181891     t=   611539.8
Qu     149414 E=   147624.8317888472 steps= 4258 RMS= 0.93980E-03 Markov E=    -409.1181891     t=   611563.2
Qu     149415 E=     -390.9294728762 steps= 1012 RMS= 0.85856E-03 Markov E=    -409.1181891     t=   611567.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149416  did not converge
Qu     149416 E=     -394.9192465579 steps=  995 RMS= 0.12182     Markov E=    -409.1181891     t=   611572.5
Qu     149417 E=     -401.2641113320 steps=  584 RMS= 0.80301E-03 Markov E=    -409.1181891     t=   611574.8
Qu     149418 E=     -409.1182055778 steps=  416 RMS= 0.97622E-03 Markov E=    -409.1181891     t=   611576.1
Qu     149419 E=     -401.2640770443 steps=  464 RMS= 0.73129E-03 Markov E=    -409.1182056     t=   611577.7
Qu     149420 E=     -409.1182519863 steps=  420 RMS= 0.82651E-03 Markov E=    -409.1182056     t=   611579.0
Qu     149421 E=     -409.5243006059 steps=  363 RMS= 0.94525E-03 Markov E=    -409.1182520     t=   611580.1
Qu     149422 E=     -395.3084885130 steps=  783 RMS= 0.71665E-03 Markov E=    -409.5243006     t=   611583.5
Qu     149423 E=     -401.3859073251 steps=  554 RMS= 0.93929E-03 Markov E=    -409.5243006     t=   611585.6
Qu     149424 E=     -409.5242677151 steps=  370 RMS= 0.97933E-03 Markov E=    -409.5243006     t=   611586.6
Qu     149425 E=     -397.7176002207 steps=  420 RMS= 0.78194E-03 Markov E=    -409.5242677     t=   611588.0
Qu     149426 E=     -400.0522942821 steps=  714 RMS= 0.85864E-03 Markov E=    -409.5242677     t=   611591.0
Qu     149427 E=     -409.5243119124 steps=  417 RMS= 0.83089E-03 Markov E=    -409.5242677     t=   611592.3
Qu     149428 E=     -401.3859075653 steps=  448 RMS= 0.73381E-03 Markov E=    -409.5243119     t=   611593.8
Qu     149429 E=     -409.5242892777 steps=  460 RMS= 0.64953E-03 Markov E=    -409.5243119     t=   611595.3
Qu     149430 E=     -397.8687619901 steps=  421 RMS= 0.89422E-03 Markov E=    -409.5242893     t=   611596.6
Qu     149431 E=     -401.3859154636 steps=  625 RMS= 0.72114E-03 Markov E=    -409.5242893     t=   611599.1
Qu     149432 E=     -401.5618144303 steps=  642 RMS= 0.90754E-03 Markov E=    -409.5242893     t=   611601.6
Qu     149433 E=     -396.6781306987 steps=  479 RMS= 0.91589E-03 Markov E=    -409.5242893     t=   611603.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149434  did not converge
Qu     149434 E=     -394.1967677659 steps=  988 RMS= 0.80672     Markov E=    -409.5242893     t=   611607.7
Qu     149435 E=     -409.5295809036 steps=  746 RMS= 0.85123E-03 Markov E=    -409.5242893     t=   611610.8
Qu     149436 E=     -395.4196037699 steps=  477 RMS= 0.87067E-03 Markov E=    -409.5295809     t=   611612.4
Qu     149437 E=     -399.3285902528 steps=  721 RMS= 0.90549E-03 Markov E=    -409.5295809     t=   611615.4
Qu     149438 E=     -396.6781432468 steps=  635 RMS= 0.74434E-03 Markov E=    -409.5295809     t=   611617.9
Qu     149439 E=     -400.0523020516 steps=  761 RMS= 0.92823E-03 Markov E=    -409.5295809     t=   611621.0
Qu     149440 E=     -405.4176960146 steps=  512 RMS= 0.94906E-03 Markov E=    -409.5295809     t=   611622.9
Qu     149441 E=     -409.5243071930 steps=  402 RMS= 0.74126E-03 Markov E=    -409.5295809     t=   611624.1
Qu     149442 E=     -400.0523391633 steps=  544 RMS= 0.97508E-03 Markov E=    -409.5243072     t=   611626.1
Qu     149443 E=     -409.5242843093 steps=  344 RMS= 0.93473E-03 Markov E=    -409.5243072     t=   611627.1
Qu     149444 E=     -409.5242980338 steps=  460 RMS= 0.70457E-03 Markov E=    -409.5242843     t=   611628.7
Qu     149445 E=     -401.5618164702 steps=  462 RMS= 0.77282E-03 Markov E=    -409.5242980     t=   611630.2
Qu     149446 E=     -409.5242987483 steps=  398 RMS= 0.98590E-03 Markov E=    -409.5242980     t=   611631.4
Qu     149447 E=     -400.0523514599 steps=  584 RMS= 0.86812E-03 Markov E=    -409.5242987     t=   611633.7
Qu     149448 E=     -409.1900074150 steps=  482 RMS= 0.85371E-03 Markov E=    -409.5242987     t=   611635.4
Qu     149449 E=     -399.7722689506 steps=  678 RMS= 0.83536E-03 Markov E=    -409.1900074     t=   611638.1
Qu     149450 E=     -398.8458589769 steps=  424 RMS= 0.90700E-03 Markov E=    -409.1900074     t=   611639.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     149451 E=     -409.1900016993 steps=  393 RMS= 0.96669E-03 Markov E=    -409.1900074     t=   611640.7
Qu     149452 E=     -398.8458590311 steps=  417 RMS= 0.89135E-03 Markov E=    -409.1900017     t=   611642.0
Qu     149453 E=     -409.1900044084 steps=  639 RMS= 0.96751E-03 Markov E=    -409.1900017     t=   611644.6
Qu     149454 E=     -385.4657607670 steps= 1195 RMS= 0.72747E-03 Markov E=    -409.1900044     t=   611650.3
Qu     149455 E=     -401.1165231439 steps=  774 RMS= 0.86282E-03 Markov E=    -409.1900044     t=   611653.5
Qu     149456 E=     -395.5769272454 steps=  502 RMS= 0.87962E-03 Markov E=    -409.1900044     t=   611655.3
Qu     149457 E=     -397.3743856996 steps=  437 RMS= 0.81739E-03 Markov E=    -409.1900044     t=   611656.7
Qu     149458 E=     -395.4755705599 steps=  535 RMS= 0.99851E-03 Markov E=    -409.1900044     t=   611658.6
Qu     149459 E=     -395.6294901257 steps=  782 RMS= 0.99219E-03 Markov E=    -409.1900044     t=   611661.7
Qu     149460 E=     -401.1165752201 steps=  482 RMS= 0.73394E-03 Markov E=    -409.1900044     t=   611663.4
Qu     149461 E=     -400.8969316482 steps=  450 RMS= 0.99712E-03 Markov E=    -409.1900044     t=   611664.9
Qu     149462 E=     -399.0125482884 steps=  394 RMS= 0.89894E-03 Markov E=    -409.1900044     t=   611666.1
Qu     149463 E=     -388.4491961909 steps=  810 RMS= 0.66686E-03 Markov E=    -409.1900044     t=   611669.5
Qu     149464 E=     -409.1900176596 steps=  385 RMS= 0.87055E-03 Markov E=    -409.1900044     t=   611670.7
Qu     149465 E=     -399.0125564519 steps=  456 RMS= 0.97279E-03 Markov E=    -409.1900177     t=   611672.2
Qu     149466 E=     -395.2575921313 steps=  587 RMS= 0.95803E-03 Markov E=    -409.1900177     t=   611674.4
Qu     149467 E=     -401.1165588918 steps=  474 RMS= 0.97395E-03 Markov E=    -409.1900177     t=   611676.0
Qu     149468 E=     -397.1640040730 steps=  697 RMS= 0.81631E-03 Markov E=    -409.1900177     t=   611678.8
Qu     149469 E=     -398.8458955164 steps=  492 RMS= 0.96918E-03 Markov E=    -409.1900177     t=   611680.5
Qu     149470 E=     -409.1900048428 steps=  446 RMS= 0.88280E-03 Markov E=    -409.1900177     t=   611681.9
Qu     149471 E=     -395.1391293501 steps=  782 RMS= 0.79723E-03 Markov E=    -409.1900048     t=   611685.2
Qu     149472 E=     -409.1900141267 steps=  416 RMS= 0.90491E-03 Markov E=    -409.1900048     t=   611686.5
Qu     149473 E=     -394.5104340852 steps=  853 RMS= 0.96685E-03 Markov E=    -409.1900141     t=   611690.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149474  did not converge
Qu     149474 E=   418585.5100474455 steps= 9545 RMS= 0.34819E-02 Markov E=    -409.1900141     t=   611745.5
Qu     149475 E=     -395.5541618733 steps=  697 RMS= 0.83172E-03 Markov E=    -409.1900141     t=   611748.3
Qu     149476 E=     -409.1900122052 steps=  412 RMS= 0.87034E-03 Markov E=    -409.1900141     t=   611749.6
Qu     149477 E=     -395.7999877517 steps=  705 RMS= 0.97263E-03 Markov E=    -409.1900122     t=   611752.5
Qu     149478 E=     -402.1140707426 steps=  574 RMS= 0.96480E-03 Markov E=    -409.1900122     t=   611754.7
Qu     149479 E=     -401.1164906180 steps=  530 RMS= 0.85782E-03 Markov E=    -409.1900122     t=   611756.6
Qu     149480 E=     -401.1165696464 steps=  485 RMS= 0.93132E-03 Markov E=    -409.1900122     t=   611758.3
Qu     149481 E=     -399.7723101457 steps=  593 RMS= 0.94105E-03 Markov E=    -409.1900122     t=   611760.6
Qu     149482 E=     -409.1899063637 steps=  830 RMS= 0.67127E-03 Markov E=    -409.1900122     t=   611764.3
Qu     149483 E=     -396.6994219099 steps=  737 RMS= 0.88340E-03 Markov E=    -409.1899064     t=   611767.5
Qu     149484 E=     -409.1899220810 steps=  546 RMS= 0.93118E-03 Markov E=    -409.1899064     t=   611769.5
Qu     149485 E=     -401.1165801264 steps=  506 RMS= 0.46258E-03 Markov E=    -409.1899221     t=   611771.2
Qu     149486 E=     -400.8967266812 steps=  571 RMS= 0.93995E-03 Markov E=    -409.1899221     t=   611773.4
Qu     149487 E=     -399.7722904000 steps=  525 RMS= 0.98436E-03 Markov E=    -409.1899221     t=   611775.3
Qu     149488 E=     -397.8250807398 steps=  869 RMS= 0.94405E-03 Markov E=    -409.1899221     t=   611779.2
Qu     149489 E=     -409.1899641012 steps=  447 RMS= 0.96703E-03 Markov E=    -409.1899221     t=   611780.7
Qu     149490 E=     -409.1900357597 steps=  504 RMS= 0.87031E-03 Markov E=    -409.1899641     t=   611782.5
Qu     149491 E=     -397.4889518425 steps=  716 RMS= 0.99047E-03 Markov E=    -409.1900358     t=   611785.5
Qu     149492 E=     -404.6946387403 steps=  610 RMS= 0.87199E-03 Markov E=    -409.1900358     t=   611787.9
Qu     149493 E=     -398.8458624202 steps=  486 RMS= 0.95842E-03 Markov E=    -409.1900358     t=   611789.6
Qu     149494 E=     -405.7229052117 steps=  419 RMS= 0.94661E-03 Markov E=    -409.1900358     t=   611790.9
Qu     149495 E=     -408.6875390098 steps=  482 RMS= 0.89202E-03 Markov E=    -405.7229052     t=   611792.6
Qu     149496 E=     -402.1001551670 steps=  562 RMS= 0.83619E-03 Markov E=    -408.6875390     t=   611794.7
Qu     149497 E=     -394.6953565751 steps=  590 RMS= 0.66736E-03 Markov E=    -408.6875390     t=   611797.0
Qu     149498 E=     -387.6523493650 steps=  475 RMS= 0.99456E-03 Markov E=    -408.6875390     t=   611798.7
Qu     149499 E=     -408.6875049112 steps=  349 RMS= 0.98516E-03 Markov E=    -408.6875390     t=   611799.7
Qu     149500 E=     -400.5550816695 steps=  494 RMS= 0.98585E-03 Markov E=    -408.6875049     t=   611801.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     149501 E=     -408.6875192355 steps=  329 RMS= 0.75477E-03 Markov E=    -408.6875049     t=   611802.4
Qu     149502 E=     -401.3294594867 steps=  878 RMS= 0.90923E-03 Markov E=    -408.6875192     t=   611806.2
Qu     149503 E=     -408.6874755645 steps=  352 RMS= 0.96462E-03 Markov E=    -408.6875192     t=   611807.2
Qu     149504 E=     -408.6875267542 steps=  331 RMS= 0.87140E-03 Markov E=    -408.6874756     t=   611808.1
Qu     149505 E=     -408.6875194363 steps=  409 RMS= 0.89161E-03 Markov E=    -408.6875268     t=   611809.4
Qu     149506 E=     -408.6875151209 steps=  327 RMS= 0.99623E-03 Markov E=    -408.6875194     t=   611810.3
Qu     149507 E=     -393.0483432424 steps=  634 RMS= 0.92659E-03 Markov E=    -408.6875151     t=   611812.8
Qu     149508 E=     -396.7113783193 steps=  814 RMS= 0.97983E-03 Markov E=    -408.6875151     t=   611816.3
Qu     149509 E=     -402.1522753260 steps=  369 RMS= 0.80684E-03 Markov E=    -408.6875151     t=   611817.4
Qu     149510 E=     -388.9712424610 steps=  490 RMS= 0.98449E-03 Markov E=    -408.6875151     t=   611819.1
Qu     149511 E=     -400.5550574160 steps=  440 RMS= 0.99257E-03 Markov E=    -408.6875151     t=   611820.5
Qu     149512 E=     -396.3769859300 steps=  677 RMS= 0.89471E-03 Markov E=    -408.6875151     t=   611823.3
Qu     149513 E=     -402.1524157092 steps=  775 RMS= 0.93912E-03 Markov E=    -408.6875151     t=   611826.6
Qu     149514 E=     -409.1900104856 steps=  453 RMS= 0.86258E-03 Markov E=    -408.6875151     t=   611828.0
Qu     149515 E=     -373.6111375744 steps=  742 RMS= 0.88917E-03 Markov E=    -409.1900105     t=   611831.1
Qu     149516 E=     -409.1899734548 steps=  312 RMS= 0.97613E-03 Markov E=    -409.1900105     t=   611831.9
Qu     149517 E=     -400.8969454381 steps=  473 RMS= 0.81625E-03 Markov E=    -409.1899735     t=   611833.5
Qu     149518 E=     -409.1900031893 steps=  355 RMS= 0.87097E-03 Markov E=    -409.1899735     t=   611834.5
Qu     149519 E=     -412.1369557997 steps=  381 RMS= 0.78948E-03 Markov E=    -409.1900032     t=   611835.7
Qu     149520 E=     -407.3525603213 steps=  441 RMS= 0.92178E-03 Markov E=    -412.1369558     t=   611837.1
Qu     149521 E=     -407.3525373891 steps=  478 RMS= 0.99246E-03 Markov E=    -412.1369558     t=   611838.8
Qu     149522 E=     -412.1369479609 steps=  294 RMS= 0.99429E-03 Markov E=    -412.1369558     t=   611839.5
Qu     149523 E=     -407.3778158830 steps=  480 RMS= 0.84029E-03 Markov E=    -412.1369480     t=   611841.1
Qu     149524 E=     -395.8026698593 steps=  765 RMS= 0.92456E-03 Markov E=    -412.1369480     t=   611844.3
Qu     149525 E=     -407.3525497294 steps=  544 RMS= 0.99491E-03 Markov E=    -412.1369480     t=   611846.3
Qu     149526 E=     -412.1369368985 steps=  337 RMS= 0.79897E-03 Markov E=    -412.1369480     t=   611847.3
Qu     149527 E=     -407.3525474238 steps=  449 RMS= 0.81438E-03 Markov E=    -412.1369369     t=   611848.7
Qu     149528 E=     -407.3538320575 steps=  511 RMS= 0.94609E-03 Markov E=    -412.1369369     t=   611850.5
Qu     149529 E=     -412.1369428971 steps=  414 RMS= 0.86497E-03 Markov E=    -412.1369369     t=   611851.8
Qu     149530 E=     -409.9029662208 steps=  392 RMS= 0.98111E-03 Markov E=    -412.1369429     t=   611853.0
Qu     149531 E=     -407.3524917773 steps=  504 RMS= 0.87582E-03 Markov E=    -412.1369429     t=   611854.7
Qu     149532 E=     -407.3525397860 steps=  518 RMS= 0.84396E-03 Markov E=    -412.1369429     t=   611856.6
Qu     149533 E=   407363.1928330560 steps= 6749 RMS= 0.91945E-03 Markov E=    -412.1369429     t=   611894.4
Qu     149534 E=     -412.1369512349 steps=  519 RMS= 0.98830E-03 Markov E=    -412.1369429     t=   611896.2
Qu     149535 E=     -402.3703080954 steps=  433 RMS= 0.80624E-03 Markov E=    -412.1369512     t=   611897.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149536  did not converge
Qu     149536 E=   557877.5737944280 steps= 6507 RMS= 0.54149E-01 Markov E=    -412.1369512     t=   611930.3
Qu     149537 E=     -412.1369238758 steps=  345 RMS= 0.93649E-03 Markov E=    -412.1369512     t=   611931.2
Qu     149538 E=     -412.1369514125 steps=  322 RMS= 0.90027E-03 Markov E=    -412.1369239     t=   611932.0
Qu     149539 E=     -412.1369494197 steps=  333 RMS= 0.91337E-03 Markov E=    -412.1369514     t=   611932.9
Qu     149540 E=     -412.1369458473 steps=  329 RMS= 0.88454E-03 Markov E=    -412.1369494     t=   611933.7
Qu     149541 E=     -412.1369470485 steps=  242 RMS= 0.88962E-03 Markov E=    -412.1369458     t=   611934.3
Qu     149542 E=     -405.5839654508 steps=  511 RMS= 0.98387E-03 Markov E=    -412.1369470     t=   611935.9
Qu     149543 E=     -412.1369317523 steps=  320 RMS= 0.88759E-03 Markov E=    -412.1369470     t=   611936.7
Qu     149544 E=     -407.3778116622 steps=  466 RMS= 0.96865E-03 Markov E=    -412.1369318     t=   611938.1
Qu     149545 E=     -399.8201148602 steps=  363 RMS= 0.98976E-03 Markov E=    -412.1369318     t=   611939.1
Qu     149546 E=     -412.1369656265 steps=  631 RMS= 0.75865E-03 Markov E=    -412.1369318     t=   611941.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149547  did not converge
Qu     149547 E=   557867.2132743805 steps= 7568 RMS= 0.12290E-01 Markov E=    -412.1369656     t=   611975.5
Qu     149548 E=     -412.1369597579 steps=  347 RMS= 0.96447E-03 Markov E=    -412.1369656     t=   611976.4
Qu     149549 E=     -412.1369238278 steps=  337 RMS= 0.96049E-03 Markov E=    -412.1369598     t=   611977.3
Qu     149550 E=     -399.7594181865 steps=  359 RMS= 0.93874E-03 Markov E=    -412.1369238     t=   611978.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     149551 E=     -407.3525533085 steps=  429 RMS= 0.78750E-03 Markov E=    -412.1369238     t=   611979.4
Qu     149552 E=     -412.1369065001 steps=  346 RMS= 0.79905E-03 Markov E=    -412.1369238     t=   611980.3
Qu     149553 E=     -407.3525525033 steps=  874 RMS= 0.91488E-03 Markov E=    -412.1369065     t=   611983.5
Qu     149554 E=     -407.3525449830 steps=  417 RMS= 0.81602E-03 Markov E=    -407.3525525     t=   611984.7
Qu     149555 E=     -407.3525394351 steps=  362 RMS= 0.91353E-03 Markov E=    -407.3525450     t=   611985.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149556  did not converge
Qu     149556 E=   557880.0969901859 steps= 4839 RMS= 0.13065E-01 Markov E=    -407.3525394     t=   612007.2
Qu     149557 E=     -404.7652566461 steps=  408 RMS= 0.83533E-03 Markov E=    -407.3525394     t=   612008.4
Qu     149558 E=     -395.6524823439 steps=  644 RMS= 0.99539E-03 Markov E=    -404.7652566     t=   612010.5
Qu     149559 E=     -404.7652699195 steps=  431 RMS= 0.80091E-03 Markov E=    -404.7652566     t=   612011.7
Qu     149560 E=     -404.7652711031 steps=  367 RMS= 0.89779E-03 Markov E=    -404.7652699     t=   612012.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149561  did not converge
Qu     149561 E=   407362.8603149744 steps= 4596 RMS= 0.34246E-02 Markov E=    -404.7652711     t=   612033.4
Qu     149562 E=     -404.0575810599 steps=  472 RMS= 0.97050E-03 Markov E=    -404.7652711     t=   612034.8
Qu     149563 E=     -404.4096776509 steps=  379 RMS= 0.86503E-03 Markov E=    -404.7652711     t=   612035.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149564  did not converge
Qu     149564 E=   942171.3952202626 steps= 9117 RMS= 0.23977E-01 Markov E=    -404.4096777     t=   612076.6
Qu     149565 E=     -404.4095783987 steps=  280 RMS= 0.96935E-03 Markov E=    -404.4096777     t=   612077.3
Qu     149566 E=     -397.9642630458 steps=  608 RMS= 0.99916E-03 Markov E=    -404.4095784     t=   612079.3
Qu     149567 E=     -404.7652408449 steps=  342 RMS= 0.88365E-03 Markov E=    -404.4095784     t=   612080.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149568  did not converge
Qu     149568 E=   418578.1564669754 steps= 6099 RMS= 0.32909E-02 Markov E=    -404.7652408     t=   612107.6
Qu     149569 E=     -396.2574710960 steps=  640 RMS= 0.86077E-03 Markov E=    -404.7652408     t=   612109.7
Qu     149570 E=     -405.0965368709 steps=  555 RMS= 0.88436E-03 Markov E=    -404.7652408     t=   612111.5
Qu     149571 E=     -405.0946274137 steps=  327 RMS= 0.83975E-03 Markov E=    -405.0965369     t=   612112.3
Qu     149572 E=     -405.6792646690 steps=  447 RMS= 0.91535E-03 Markov E=    -405.0946274     t=   612113.6
Qu     149573 E=     -405.5247418174 steps=  462 RMS= 0.91322E-03 Markov E=    -405.6792647     t=   612115.0
Qu     149574 E=     -405.5247600171 steps=  403 RMS= 0.94110E-03 Markov E=    -405.5247418     t=   612116.1
Qu     149575 E=     -405.5247453598 steps=  410 RMS= 0.91500E-03 Markov E=    -405.5247600     t=   612117.3
Qu     149576 E=     -398.2496572172 steps=  696 RMS= 0.95476E-03 Markov E=    -405.5247454     t=   612119.7
Qu     149577 E=     -405.0946187834 steps=  356 RMS= 0.86627E-03 Markov E=    -405.5247454     t=   612120.6
Qu     149578 E=     -404.4096696840 steps=  407 RMS= 0.87300E-03 Markov E=    -405.0946188     t=   612121.7
WARNING - Quench  149579  did not converge
Qu     149579 E=   919922.0676661701 steps=10000 RMS=  2.9951     Markov E=    -404.4096697     t=   612166.2
Qu     149580 E=     -371.0129767418 steps=  905 RMS= 0.81829E-03 Markov E=    -404.4096697     t=   612169.4
Qu     149581 E=     -405.0449875599 steps=  681 RMS= 0.85040E-03 Markov E=    -404.4096697     t=   612171.7
Qu     149582 E=     -405.0945923555 steps=  377 RMS= 0.71705E-03 Markov E=    -405.0449876     t=   612172.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149583  did not converge
Qu     149583 E=   407359.2571781103 steps= 4750 RMS= 0.15261E-01 Markov E=    -405.0945924     t=   612194.6
Qu     149584 E=     -405.6792927320 steps=  808 RMS= 0.53738E-03 Markov E=    -405.0945924     t=   612197.5
Qu     149585 E=     -405.0946312321 steps=  388 RMS= 0.70366E-03 Markov E=    -405.6792927     t=   612198.6
Qu     149586 E=     -405.0946254331 steps=  608 RMS= 0.91834E-03 Markov E=    -405.0946312     t=   612200.6
Qu     149587 E=     -392.5717757428 steps=  451 RMS= 0.93621E-03 Markov E=    -405.0946254     t=   612201.9
Qu     149588 E=     -404.7652472328 steps=  401 RMS= 0.79101E-03 Markov E=    -405.0946254     t=   612203.0
Qu     149589 E=     -412.4822271012 steps=  521 RMS= 0.99665E-03 Markov E=    -404.7652472     t=   612204.6
Qu     149590 E=     -412.0797801602 steps=  439 RMS= 0.89401E-03 Markov E=    -412.4822271     t=   612205.9
Qu     149591 E=     -407.8121518390 steps=  392 RMS= 0.93302E-03 Markov E=    -412.4822271     t=   612206.9
Qu     149592 E=     -412.4822289821 steps=  590 RMS= 0.91034E-03 Markov E=    -412.4822271     t=   612208.9
Qu     149593 E=     -397.0477320221 steps=  694 RMS= 0.72475E-03 Markov E=    -412.4822290     t=   612211.2
Qu     149594 E=     -393.5207729245 steps=  687 RMS= 0.77548E-03 Markov E=    -412.4822290     t=   612213.5
Qu     149595 E=     -388.6994221145 steps=  978 RMS= 0.70848E-03 Markov E=    -412.4822290     t=   612217.0
Qu     149596 E=     -412.0797996434 steps=  441 RMS= 0.78205E-03 Markov E=    -412.4822290     t=   612218.3
Qu     149597 E=     -399.8210006117 steps=  685 RMS= 0.98763E-03 Markov E=    -412.4822290     t=   612220.6
Qu     149598 E=     -407.8121390272 steps=  389 RMS= 0.88036E-03 Markov E=    -412.4822290     t=   612221.7
Qu     149599 E=     -407.8121168607 steps=  438 RMS= 0.95806E-03 Markov E=    -412.4822290     t=   612222.9
Qu     149600 E=     -412.4822218087 steps=  433 RMS= 0.93605E-03 Markov E=    -412.4822290     t=   612224.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     149601 E=     -385.8085628636 steps=  453 RMS= 0.95667E-03 Markov E=    -412.4822218     t=   612225.5
Qu     149602 E=     -407.8121038478 steps=  363 RMS= 0.95574E-03 Markov E=    -412.4822218     t=   612226.5
Qu     149603 E=     -383.4988362409 steps=  798 RMS= 0.93887E-03 Markov E=    -412.4822218     t=   612229.3
Qu     149604 E=     -395.9658331736 steps=  533 RMS= 0.84353E-03 Markov E=    -412.4822218     t=   612231.0
Qu     149605 E=     -412.4822331020 steps=  465 RMS= 0.75243E-03 Markov E=    -412.4822218     t=   612232.3
Qu     149606 E=     -407.8121413196 steps=  428 RMS= 0.91960E-03 Markov E=    -412.4822331     t=   612233.5
Qu     149607 E=     -407.8121691391 steps=  503 RMS= 0.93960E-03 Markov E=    -412.4822331     t=   612235.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149608  did not converge
Qu     149608 E=  1014865.0738080360 steps= 9669 RMS= 0.51090E-01 Markov E=    -412.4822331     t=   612278.9
Qu     149609 E=     -412.4821830366 steps=  377 RMS= 0.95687E-03 Markov E=    -412.4822331     t=   612279.9
Qu     149610 E=     -407.8121455546 steps=  446 RMS= 0.88308E-03 Markov E=    -412.4821830     t=   612281.2
Qu     149611 E=     -407.8121363716 steps=  437 RMS= 0.94237E-03 Markov E=    -412.4821830     t=   612282.5
Qu     149612 E=     -407.8121552202 steps=  344 RMS= 0.75669E-03 Markov E=    -407.8121364     t=   612283.4
Qu     149613 E=     -407.8122147447 steps=  456 RMS= 0.87855E-03 Markov E=    -407.8121552     t=   612284.8
Qu     149614 E=     -407.8121564028 steps=  407 RMS= 0.69219E-03 Markov E=    -407.8122147     t=   612285.9
Qu     149615 E=     -407.8121447130 steps=  458 RMS= 0.82700E-03 Markov E=    -407.8121564     t=   612287.2
Qu     149616 E=     -412.4821748023 steps=  318 RMS= 0.97171E-03 Markov E=    -407.8121447     t=   612288.1
Qu     149617 E=     -389.5926200178 steps=  695 RMS= 0.84980E-03 Markov E=    -412.4821748     t=   612290.5
Qu     149618 E=     -374.9779144125 steps=  530 RMS= 0.87384E-03 Markov E=    -412.4821748     t=   612292.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149619  did not converge
Qu     149619 E=   406943.7237743021 steps= 8519 RMS= 0.95061E-02 Markov E=    -412.4821748     t=   612331.5
Qu     149620 E=     -392.4216108230 steps=  661 RMS= 0.78001E-03 Markov E=    -412.4821748     t=   612333.7
Qu     149621 E=     -398.5184203251 steps=  435 RMS= 0.75461E-03 Markov E=    -412.4821748     t=   612335.0
Qu     149622 E=   147600.8722977873 steps= 4312 RMS= 0.79201E-03 Markov E=    -412.4821748     t=   612354.2
Qu     149623 E=     -407.8121505684 steps=  420 RMS= 0.93983E-03 Markov E=    -412.4821748     t=   612355.4
Qu     149624 E=     -412.5065405784 steps=  783 RMS= 0.97558E-03 Markov E=    -412.4821748     t=   612358.2
Qu     149625 E=     -395.1391185694 steps=  757 RMS= 0.77984E-03 Markov E=    -412.5065406     t=   612360.8
Qu     149626 E=     -412.4822069543 steps=  428 RMS= 0.81299E-03 Markov E=    -412.5065406     t=   612362.0
Qu     149627 E=     -410.7652570331 steps=  665 RMS= 0.74820E-03 Markov E=    -412.4822070     t=   612364.2
Qu     149628 E=     -368.2320954857 steps=  893 RMS= 0.93946E-03 Markov E=    -412.4822070     t=   612367.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149629  did not converge
Qu     149629 E=   407362.4861830611 steps= 7784 RMS= 0.79912E-02 Markov E=    -412.4822070     t=   612404.2
Qu     149630 E=     -407.8130754009 steps=  582 RMS= 0.88169E-03 Markov E=    -412.4822070     t=   612406.0
Qu     149631 E=     -407.8121583322 steps=  482 RMS= 0.98648E-03 Markov E=    -412.4822070     t=   612407.5
Qu     149632 E=     -407.8121660188 steps=  426 RMS= 0.88035E-03 Markov E=    -412.4822070     t=   612408.9
Qu     149633 E=     -407.8121587148 steps=  426 RMS= 0.86858E-03 Markov E=    -412.4822070     t=   612410.3
Qu     149634 E=     -394.9220676442 steps=  474 RMS= 0.98234E-03 Markov E=    -412.4822070     t=   612411.9
Qu     149635 E=     -412.4822159625 steps=  317 RMS= 0.86977E-03 Markov E=    -412.4822070     t=   612412.8
Qu     149636 E=     -412.4821924230 steps=  348 RMS= 0.97037E-03 Markov E=    -412.4822160     t=   612413.8
Qu     149637 E=     -404.0426699804 steps=  363 RMS= 0.84105E-03 Markov E=    -412.4821924     t=   612414.9
Qu     149638 E=     -412.4822330042 steps=  693 RMS= 0.78725E-03 Markov E=    -412.4821924     t=   612417.7
Qu     149639 E=     -412.4822246435 steps=  378 RMS= 0.75499E-03 Markov E=    -412.4822330     t=   612418.8
Qu     149640 E=     -402.3181399028 steps=  535 RMS= 0.96029E-03 Markov E=    -412.4822246     t=   612420.7
Qu     149641 E=     -407.8121125489 steps=  506 RMS= 0.95688E-03 Markov E=    -412.4822246     t=   612422.5
Qu     149642 E=     -412.4822181091 steps=  371 RMS= 0.85694E-03 Markov E=    -412.4822246     t=   612423.6
Qu     149643 E=     -412.4822178987 steps=  365 RMS= 0.98328E-03 Markov E=    -412.4822181     t=   612424.7
Qu     149644 E=     -412.4822282533 steps=  380 RMS= 0.90145E-03 Markov E=    -412.4822179     t=   612425.8
Qu     149645 E=     -390.4012657355 steps=  892 RMS= 0.83854E-03 Markov E=    -412.4822283     t=   612429.6
Qu     149646 E=     -412.4822331680 steps=  413 RMS= 0.74462E-03 Markov E=    -412.4822283     t=   612430.9
Qu     149647 E=     -394.4911942840 steps=  511 RMS= 0.93161E-03 Markov E=    -412.4822332     t=   612432.7
Qu     149648 E=     -407.8121541384 steps=  426 RMS= 0.99288E-03 Markov E=    -412.4822332     t=   612434.1
Qu     149649 E=     -412.4822158403 steps=  372 RMS= 0.97894E-03 Markov E=    -412.4822332     t=   612435.2
Qu     149650 E=     -405.5727847454 steps=  388 RMS= 0.96774E-03 Markov E=    -412.4822158     t=   612436.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     149651 E=     -412.4822197199 steps=  346 RMS= 0.90266E-03 Markov E=    -412.4822158     t=   612437.4
Qu     149652 E=     -412.4822233668 steps=  824 RMS= 0.93151E-03 Markov E=    -412.4822197     t=   612440.9
Qu     149653 E=     -402.8355687047 steps=  763 RMS= 0.97637E-03 Markov E=    -412.4822234     t=   612444.0
Qu     149654 E=     -409.5243031065 steps=  351 RMS= 0.70086E-03 Markov E=    -412.4822234     t=   612445.0
Qu     149655 E=     -407.8121390387 steps=  726 RMS= 0.94372E-03 Markov E=    -412.4822234     t=   612448.1
Qu     149656 E=     -402.1935133503 steps=  504 RMS= 0.94506E-03 Markov E=    -412.4822234     t=   612449.9
Qu     149657 E=     -407.8121660160 steps=  462 RMS= 0.79747E-03 Markov E=    -412.4822234     t=   612451.5
Qu     149658 E=     -402.7677449418 steps=  534 RMS= 0.90887E-03 Markov E=    -412.4822234     t=   612453.6
Qu     149659 E=     -407.8121160122 steps=  437 RMS= 0.94081E-03 Markov E=    -412.4822234     t=   612455.0
Qu     149660 E=     -412.4822294598 steps=  370 RMS= 0.75649E-03 Markov E=    -412.4822234     t=   612456.1
Qu     149661 E=     -407.8190121187 steps=  683 RMS= 0.97715E-03 Markov E=    -412.4822295     t=   612458.9
Qu     149662 E=     -386.8482237242 steps=  582 RMS= 0.94831E-03 Markov E=    -412.4822295     t=   612461.1
Qu     149663 E=     -412.5065515701 steps=  895 RMS= 0.93532E-03 Markov E=    -412.4822295     t=   612465.1
Qu     149664 E=     -390.8113662153 steps=  623 RMS= 0.98031E-03 Markov E=    -412.5065516     t=   612467.6
Qu     149665 E=     -396.3588433350 steps=  742 RMS= 0.97616E-03 Markov E=    -412.5065516     t=   612470.7
Qu     149666 E=     -411.8676640913 steps=  371 RMS= 0.79328E-03 Markov E=    -412.5065516     t=   612471.8
Qu     149667 E=     -397.0610075337 steps=  865 RMS= 0.74448E-03 Markov E=    -412.5065516     t=   612475.5
Qu     149668 E=     -407.8135211230 steps=  987 RMS= 0.61318E-03 Markov E=    -412.5065516     t=   612480.1
Qu     149669 E=     -407.8121515743 steps=  441 RMS= 0.86093E-03 Markov E=    -412.5065516     t=   612481.5
Qu     149670 E=     -412.0797845437 steps=  741 RMS= 0.98805E-03 Markov E=    -412.5065516     t=   612484.7
Qu     149671 E=     -412.0797927657 steps=  427 RMS= 0.98593E-03 Markov E=    -412.0797845     t=   612486.1
Qu     149672 E=     -412.0798260776 steps=  620 RMS= 0.94742E-03 Markov E=    -412.0797928     t=   612488.5
Qu     149673 E=     -412.0798022193 steps=  583 RMS= 0.56489E-03 Markov E=    -412.0798261     t=   612490.8
Qu     149674 E=     -407.3638417423 steps=  651 RMS= 0.93343E-03 Markov E=    -412.0798022     t=   612493.4
Qu     149675 E=     -399.7682257328 steps=  701 RMS= 0.85938E-03 Markov E=    -412.0798022     t=   612496.3
Qu     149676 E=     -379.7565531639 steps=  830 RMS= 0.89005E-03 Markov E=    -412.0798022     t=   612499.9
Qu     149677 E=     -390.4022660462 steps=  908 RMS= 0.87470E-03 Markov E=    -412.0798022     t=   612503.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149678  did not converge
Qu     149678 E=   407359.7279968036 steps= 8736 RMS= 0.26341E-01 Markov E=    -412.0798022     t=   612553.8
Qu     149679 E=     -389.1197358728 steps=  720 RMS= 0.96730E-03 Markov E=    -412.0798022     t=   612556.8
Qu     149680 E=     -389.4595197734 steps=  763 RMS= 0.96208E-03 Markov E=    -412.0798022     t=   612560.1
Qu     149681 E=     -412.0797892863 steps=  334 RMS= 0.88099E-03 Markov E=    -412.0798022     t=   612561.0
Qu     149682 E=     -403.3251535228 steps=  704 RMS= 0.86456E-03 Markov E=    -412.0797893     t=   612564.0
Qu     149683 E=     -394.4310665138 steps=  617 RMS= 0.88710E-03 Markov E=    -412.0797893     t=   612566.4
Qu     149684 E=     -407.4738366571 steps=  499 RMS= 0.98978E-03 Markov E=    -412.0797893     t=   612568.2
Qu     149685 E=     -412.0797696949 steps=  365 RMS= 0.97330E-03 Markov E=    -412.0797893     t=   612569.3
Qu     149686 E=     -404.9125786617 steps=  471 RMS= 0.74742E-03 Markov E=    -412.0797697     t=   612570.9
Qu     149687 E=     -412.0797814076 steps=  339 RMS= 0.95102E-03 Markov E=    -412.0797697     t=   612571.9
Qu     149688 E=     -407.4738047507 steps=  441 RMS= 0.89696E-03 Markov E=    -412.0797814     t=   612573.4
Qu     149689 E=     -407.4738169904 steps=  422 RMS= 0.88044E-03 Markov E=    -412.0797814     t=   612574.7
Qu     149690 E=     -412.0797541872 steps=  446 RMS= 0.80098E-03 Markov E=    -412.0797814     t=   612576.1
Qu     149691 E=     -375.3952086395 steps=  541 RMS= 0.75996E-03 Markov E=    -412.0797542     t=   612578.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149692  did not converge
Qu     149692 E=   407360.5021763458 steps= 5015 RMS= 0.54229E-02 Markov E=    -412.0797542     t=   612606.2
Qu     149693 E=     -409.1182554423 steps=  363 RMS= 0.92325E-03 Markov E=    -412.0797542     t=   612607.3
Qu     149694 E=     -401.2693662708 steps=  649 RMS= 0.95754E-03 Markov E=    -409.1182554     t=   612609.9
Qu     149695 E=     -409.1182507172 steps=  437 RMS= 0.93822E-03 Markov E=    -409.1182554     t=   612611.3
Qu     149696 E=     -409.1182556620 steps=  347 RMS= 0.80124E-03 Markov E=    -409.1182507     t=   612612.3
Qu     149697 E=     -401.8743545027 steps=  655 RMS= 0.96851E-03 Markov E=    -409.1182557     t=   612615.0
Qu     149698 E=     -409.1182672743 steps=  537 RMS= 0.96667E-03 Markov E=    -409.1182557     t=   612616.9
Qu     149699 E=     -409.1185224310 steps=  416 RMS= 0.85282E-03 Markov E=    -409.1182673     t=   612618.2
Qu     149700 E=     -397.6209356435 steps=  700 RMS= 0.95262E-03 Markov E=    -409.1185224     t=   612621.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     149701 E=     -402.3775379181 steps=  464 RMS= 0.87662E-03 Markov E=    -409.1185224     t=   612622.7
Qu     149702 E=     -401.2641179735 steps=  469 RMS= 0.86056E-03 Markov E=    -409.1185224     t=   612624.3
Qu     149703 E=     -391.9524579534 steps=  736 RMS= 0.67739E-03 Markov E=    -409.1185224     t=   612627.5
Qu     149704 E=     -409.1182312433 steps=  338 RMS= 0.86838E-03 Markov E=    -409.1185224     t=   612628.4
Qu     149705 E=     -409.1182586610 steps=  484 RMS= 0.98346E-03 Markov E=    -409.1182312     t=   612630.1
Qu     149706 E=     -401.2659630661 steps=  628 RMS= 0.98645E-03 Markov E=    -409.1182587     t=   612632.6
Qu     149707 E=     -393.6509577218 steps=  777 RMS= 0.97874E-03 Markov E=    -409.1182587     t=   612636.0
Qu     149708 E=     -402.3775437718 steps=  491 RMS= 0.95808E-03 Markov E=    -409.1182587     t=   612637.7
Qu     149709 E=     -401.4348457748 steps=  789 RMS= 0.97753E-03 Markov E=    -409.1182587     t=   612641.1
WARNING - Quench  149710  did not converge
Qu     149710 E=   557935.9543005719 steps=10000 RMS=  5.0545     Markov E=    -409.1182587     t=   612696.9
Qu     149711 E=     -391.2216239601 steps= 1286 RMS= 0.90553E-03 Markov E=    -409.1182587     t=   612703.2
Qu     149712 E=     -386.1725566939 steps=  663 RMS= 0.84703E-03 Markov E=    -409.1182587     t=   612705.8
Qu     149713 E=     -401.2640906052 steps=  446 RMS= 0.92632E-03 Markov E=    -409.1182587     t=   612707.3
Qu     149714 E=     -409.0803367580 steps=  644 RMS= 0.91680E-03 Markov E=    -409.1182587     t=   612709.8
Qu     149715 E=     -399.1811944485 steps=  424 RMS= 0.97576E-03 Markov E=    -409.0803368     t=   612711.1
Qu     149716 E=     2084.3844782638 steps=  646 RMS= 0.92652E-03 Markov E=    -409.0803368     t=   612713.8
Qu     149717 E=     -399.0292152885 steps=  574 RMS= 0.97799E-03 Markov E=    -409.0803368     t=   612715.9
Qu     149718 E=     -391.6412549130 steps= 1209 RMS= 0.90748E-03 Markov E=    -409.0803368     t=   612721.6
Qu     149719 E=     -409.1182479890 steps=  388 RMS= 0.92798E-03 Markov E=    -409.0803368     t=   612722.8
Qu     149720 E=     -401.2640944618 steps=  488 RMS= 0.91894E-03 Markov E=    -409.1182480     t=   612724.5
Qu     149721 E=     -401.2641108355 steps=  601 RMS= 0.88626E-03 Markov E=    -409.1182480     t=   612726.9
Qu     149722 E=     -395.7651850725 steps=  440 RMS= 0.85276E-03 Markov E=    -409.1182480     t=   612728.3
Qu     149723 E=     -392.5179890336 steps=  803 RMS= 0.78168E-03 Markov E=    -409.1182480     t=   612731.8
Qu     149724 E=     -399.7761766517 steps=  488 RMS= 0.91091E-03 Markov E=    -409.1182480     t=   612733.5
WARNING - Quench  149725  did not converge
Qu     149725 E=   919926.2371875390 steps=10000 RMS= 0.34344     Markov E=    -409.1182480     t=   612789.7
Qu     149726 E=     -393.3483960524 steps=  785 RMS= 0.96184E-03 Markov E=    -409.1182480     t=   612793.1
Qu     149727 E=     -412.0797913078 steps=  675 RMS= 0.78735E-03 Markov E=    -409.1182480     t=   612795.9
Qu     149728 E=     -394.5278518874 steps=  571 RMS= 0.88532E-03 Markov E=    -412.0797913     t=   612798.0
Qu     149729 E=     -397.7258537628 steps=  775 RMS= 0.97797E-03 Markov E=    -412.0797913     t=   612801.4
Qu     149730 E=     -412.0797978321 steps=  538 RMS= 0.74575E-03 Markov E=    -412.0797913     t=   612803.3
Qu     149731 E=     -407.4738323061 steps=  435 RMS= 0.92762E-03 Markov E=    -412.0797978     t=   612804.8
Qu     149732 E=     -393.0689616577 steps=  533 RMS= 0.72628E-03 Markov E=    -412.0797978     t=   612806.8
Qu     149733 E=     -403.7485262201 steps=  803 RMS= 0.94855E-03 Markov E=    -412.0797978     t=   612810.2
Qu     149734 E=     -378.5297060462 steps=  600 RMS= 0.95459E-03 Markov E=    -412.0797978     t=   612812.6
Qu     149735 E=     -407.4738366795 steps=  477 RMS= 0.91382E-03 Markov E=    -412.0797978     t=   612814.3
Qu     149736 E=     -412.0797513156 steps=  332 RMS= 0.85595E-03 Markov E=    -412.0797978     t=   612815.2
Qu     149737 E=     -365.9674927710 steps=  947 RMS= 0.88098E-03 Markov E=    -412.0797513     t=   612819.5
Qu     149738 E=     -412.0797792697 steps=  439 RMS= 0.84688E-03 Markov E=    -412.0797513     t=   612820.9
Qu     149739 E=     -407.4737952247 steps=  419 RMS= 0.97943E-03 Markov E=    -412.0797793     t=   612822.2
Qu     149740 E=     -412.0797942995 steps=  396 RMS= 0.89041E-03 Markov E=    -412.0797793     t=   612823.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149741  did not converge
Qu     149741 E=   407362.4862442436 steps= 6741 RMS= 0.11472E-01 Markov E=    -412.0797943     t=   612862.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149742  did not converge
Qu     149742 E=   557870.4219212965 steps= 5315 RMS= 0.30705E-02 Markov E=    -412.0797943     t=   612892.7
Qu     149743 E=     -402.3775155069 steps=  543 RMS= 0.94533E-03 Markov E=    -412.0797943     t=   612894.7
Qu     149744 E=     -401.9595152074 steps=  434 RMS= 0.91913E-03 Markov E=    -412.0797943     t=   612896.0
Qu     149745 E=     -407.8123792283 steps=  542 RMS= 0.53647E-03 Markov E=    -412.0797943     t=   612898.0
Qu     149746 E=     -412.0797842661 steps=  378 RMS= 0.83766E-03 Markov E=    -412.0797943     t=   612899.1
Qu     149747 E=     -409.1182598415 steps=  424 RMS= 0.99616E-03 Markov E=    -412.0797843     t=   612900.5
Qu     149748 E=     -384.4670921620 steps=  897 RMS= 0.99076E-03 Markov E=    -412.0797843     t=   612904.5
Qu     149749 E=     -399.8812812514 steps=  562 RMS= 0.91091E-03 Markov E=    -412.0797843     t=   612906.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149750  did not converge
Qu     149750 E=     -398.4074990587 steps=  994 RMS= 0.39905E-01 Markov E=    -412.0797843     t=   612911.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
WARNING - Quench  149751  did not converge
Qu     149751 E=   971904.5079631464 steps=10000 RMS= 0.83618E-01 Markov E=    -412.0797843     t=   612967.2
Qu     149752 E=     -386.4189889776 steps=  582 RMS= 0.83883E-03 Markov E=    -412.0797843     t=   612969.3
Qu     149753 E=     -412.0797738945 steps=  324 RMS= 0.82302E-03 Markov E=    -412.0797843     t=   612970.3
WARNING - Quench  149754  did not converge
Qu     149754 E=  1740577.8238466740 steps=10000 RMS=  1.6759     Markov E=    -412.0797739     t=   613026.5
Qu     149755 E=     -401.9595133800 steps=  408 RMS= 0.90292E-03 Markov E=    -412.0797739     t=   613027.8
Qu     149756 E=     -394.2795809371 steps=  497 RMS= 0.88319E-03 Markov E=    -412.0797739     t=   613029.5
Qu     149757 E=     -391.3094811810 steps=  652 RMS= 0.89262E-03 Markov E=    -412.0797739     t=   613032.1
Qu     149758 E=     -412.0748119479 steps=  970 RMS= 0.81203E-03 Markov E=    -412.0797739     t=   613036.4
Qu     149759 E=     -390.7611579748 steps= 1026 RMS= 0.90298E-03 Markov E=    -412.0748119     t=   613041.1
Qu     149760 E=     -409.1182736586 steps=  615 RMS= 0.84109E-03 Markov E=    -412.0748119     t=   613043.5
Qu     149761 E=     -388.5474699828 steps=  756 RMS= 0.95363E-03 Markov E=    -412.0748119     t=   613046.6
Qu     149762 E=     -412.0797457616 steps=  351 RMS= 0.91406E-03 Markov E=    -412.0748119     t=   613047.6
Qu     149763 E=     -412.0797912268 steps=  438 RMS= 0.96704E-03 Markov E=    -412.0797458     t=   613049.1
Qu     149764 E=     -412.0797406342 steps=  704 RMS= 0.98136E-03 Markov E=    -412.0797912     t=   613052.0
Qu     149765 E=     -412.0797671904 steps=  302 RMS= 0.90693E-03 Markov E=    -412.0797406     t=   613052.8
Qu     149766 E=     -407.4738136330 steps=  455 RMS= 0.85910E-03 Markov E=    -412.0797672     t=   613054.3
Qu     149767 E=     -388.8383335704 steps=  589 RMS= 0.83695E-03 Markov E=    -407.4738136     t=   613056.5
Qu     149768 E=     -407.4738235160 steps=  407 RMS= 0.92700E-03 Markov E=    -407.4738136     t=   613057.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149769  did not converge
Qu     149769 E=   557866.6203532655 steps= 4764 RMS= 0.11888E-01 Markov E=    -407.4738235     t=   613085.0
Qu     149770 E=     -407.4738328200 steps=  428 RMS= 0.88985E-03 Markov E=    -407.4738235     t=   613086.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149771  did not converge
Qu     149771 E=   407367.6438021987 steps= 5323 RMS= 0.49260E-02 Markov E=    -407.4738328     t=   613117.2
Qu     149772 E=     -407.4738166022 steps=  323 RMS= 0.87304E-03 Markov E=    -407.4738328     t=   613118.1
Qu     149773 E=     -407.4738172418 steps=  382 RMS= 0.81996E-03 Markov E=    -407.4738166     t=   613119.3
Qu     149774 E=     -399.8816258916 steps=  523 RMS= 0.87246E-03 Markov E=    -407.4738172     t=   613121.2
Qu     149775 E=     -407.4738279198 steps=  413 RMS= 0.83346E-03 Markov E=    -407.4738172     t=   613122.5
Qu     149776 E=     -407.4738136319 steps=  399 RMS= 0.99120E-03 Markov E=    -407.4738279     t=   613123.7
Qu     149777 E=     -394.2049307677 steps=  463 RMS= 0.96955E-03 Markov E=    -407.4738136     t=   613125.3
Qu     149778 E=     -407.4738306501 steps=  479 RMS= 0.96418E-03 Markov E=    -407.4738136     t=   613126.9
Qu     149779 E=     -399.8816042406 steps=  630 RMS= 0.83978E-03 Markov E=    -407.4738307     t=   613129.5
Qu     149780 E=     -407.4738136208 steps=  449 RMS= 0.83615E-03 Markov E=    -407.4738307     t=   613131.0
Qu     149781 E=     -399.0107167338 steps=  785 RMS= 0.77994E-03 Markov E=    -407.4738136     t=   613134.2
Qu     149782 E=     -407.4738326580 steps=  451 RMS= 0.75541E-03 Markov E=    -407.4738136     t=   613135.7
Qu     149783 E=     -400.3352308259 steps=  439 RMS= 0.97551E-03 Markov E=    -407.4738327     t=   613137.1
Qu     149784 E=     -391.9490105215 steps=  681 RMS= 0.68776E-03 Markov E=    -407.4738327     t=   613139.9
Qu     149785 E=     -407.4738280365 steps=  666 RMS= 0.99651E-03 Markov E=    -407.4738327     t=   613142.6
Qu     149786 E=     -400.3054364531 steps=  593 RMS= 0.91766E-03 Markov E=    -407.4738280     t=   613144.8
Qu     149787 E=     -392.3778006611 steps=  541 RMS= 0.98544E-03 Markov E=    -407.4738280     t=   613146.8
Qu     149788 E=     3307.8022963540 steps=  689 RMS= 0.56733E-03 Markov E=    -407.4738280     t=   613149.7
Qu     149789 E=     -398.1446323012 steps=  599 RMS= 0.76370E-03 Markov E=    -407.4738280     t=   613152.1
Qu     149790 E=     -393.0897578103 steps=  815 RMS= 0.95168E-03 Markov E=    -407.4738280     t=   613155.6
Qu     149791 E=     -398.1446169432 steps=  659 RMS= 0.62949E-03 Markov E=    -407.4738280     t=   613158.3
Qu     149792 E=     -407.4738082119 steps=  398 RMS= 0.92486E-03 Markov E=    -407.4738280     t=   613159.5
Qu     149793 E=     -407.4738174281 steps=  410 RMS= 0.82170E-03 Markov E=    -407.4738082     t=   613160.8
Qu     149794 E=     -407.4738221614 steps=  337 RMS= 0.90098E-03 Markov E=    -407.4738174     t=   613161.8
Qu     149795 E=     -412.0800215256 steps=  610 RMS= 0.95155E-03 Markov E=    -407.4738222     t=   613164.2
Qu     149796 E=     -407.8194554537 steps=  832 RMS= 0.86906E-03 Markov E=    -412.0800215     t=   613167.8
Qu     149797 E=     -387.1595160161 steps=  715 RMS= 0.92127E-03 Markov E=    -412.0800215     t=   613170.9
Qu     149798 E=     -401.8723175710 steps=  376 RMS= 0.81855E-03 Markov E=    -412.0800215     t=   613172.0
Qu     149799 E=     -407.4738009306 steps=  637 RMS= 0.93724E-03 Markov E=    -412.0800215     t=   613174.6
Qu     149800 E=     -398.2835213898 steps=  475 RMS= 0.70085E-03 Markov E=    -407.4738009     t=   613176.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     149801 E=     -407.4738245120 steps=  423 RMS= 0.91896E-03 Markov E=    -407.4738009     t=   613177.7
Qu     149802 E=     -407.4738331263 steps=  356 RMS= 0.97641E-03 Markov E=    -407.4738245     t=   613178.8
Qu     149803 E=     -403.9042753212 steps=  409 RMS= 0.97917E-03 Markov E=    -407.4738331     t=   613180.1
Qu     149804 E=     -407.4738083879 steps=  477 RMS= 0.83984E-03 Markov E=    -407.4738331     t=   613181.7
Qu     149805 E=     -407.4738352313 steps=  383 RMS= 0.89112E-03 Markov E=    -407.4738084     t=   613182.9
Qu     149806 E=     -402.8916408064 steps=  372 RMS= 0.97545E-03 Markov E=    -407.4738352     t=   613184.0
Qu     149807 E=     -407.4738177641 steps=  341 RMS= 0.73850E-03 Markov E=    -407.4738352     t=   613185.0
Qu     149808 E=     -406.2296299871 steps=  714 RMS= 0.99994E-03 Markov E=    -407.4738178     t=   613188.0
Qu     149809 E=     -412.1004969455 steps=  699 RMS= 0.77908E-03 Markov E=    -407.4738178     t=   613190.9
Qu     149810 E=     -412.0797678462 steps=  371 RMS= 0.90845E-03 Markov E=    -412.1004969     t=   613192.0
Qu     149811 E=     -411.8676568959 steps=  444 RMS= 0.96271E-03 Markov E=    -412.0797678     t=   613193.5
Qu     149812 E=     4462.2824395083 steps=  918 RMS= 0.91398E-03 Markov E=    -411.8676569     t=   613197.5
Qu     149813 E=     -397.0402005755 steps=  656 RMS= 0.94812E-03 Markov E=    -411.8676569     t=   613200.1
Qu     149814 E=     -387.9525482047 steps=  684 RMS= 0.97633E-03 Markov E=    -411.8676569     t=   613202.8
Qu     149815 E=     -408.1244360730 steps=  410 RMS= 0.85254E-03 Markov E=    -411.8676569     t=   613204.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149816  did not converge
Qu     149816 E=     -397.2838432797 steps=  993 RMS=  1.1151     Markov E=    -411.8676569     t=   613208.7
Qu     149817 E=     -411.8676778655 steps=  352 RMS= 0.96315E-03 Markov E=    -411.8676569     t=   613209.7
Qu     149818 E=   147679.1525037594 steps= 4210 RMS= 0.80796E-03 Markov E=    -411.8676779     t=   613233.4
Qu     149819 E=     -411.8694447494 steps=  912 RMS= 0.63423E-03 Markov E=    -411.8676779     t=   613237.5
Qu     149820 E=     -402.8321936525 steps=  422 RMS= 0.97753E-03 Markov E=    -411.8694447     t=   613238.9
Qu     149821 E=     -412.0219631712 steps=  895 RMS= 0.85802E-03 Markov E=    -411.8694447     t=   613242.9
Qu     149822 E=     -408.1244441743 steps=  523 RMS= 0.82318E-03 Markov E=    -412.0219632     t=   613244.8
Qu     149823 E=     -400.8813315861 steps=  899 RMS= 0.60307E-03 Markov E=    -412.0219632     t=   613248.6
Qu     149824 E=     -394.2354423212 steps=  640 RMS= 0.90685E-03 Markov E=    -412.0219632     t=   613251.2
Qu     149825 E=     -408.1431524192 steps=  542 RMS= 0.84571E-03 Markov E=    -412.0219632     t=   613253.2
Qu     149826 E=     -386.3918622544 steps=  873 RMS= 0.82573E-03 Markov E=    -412.0219632     t=   613257.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149827  did not converge
Qu     149827 E=   407362.7434955020 steps= 7709 RMS= 0.23145E-02 Markov E=    -412.0219632     t=   613302.0
Qu     149828 E=     -400.2075564969 steps=  455 RMS= 0.89167E-03 Markov E=    -412.0219632     t=   613303.5
Qu     149829 E=     -408.5026299212 steps=  342 RMS= 0.90058E-03 Markov E=    -412.0219632     t=   613304.5
Qu     149830 E=     -411.8676106939 steps=  357 RMS= 0.97289E-03 Markov E=    -408.5026299     t=   613305.5
Qu     149831 E=     -411.8676749555 steps=  329 RMS= 0.90087E-03 Markov E=    -411.8676107     t=   613306.4
Qu     149832 E=     -401.0481806165 steps=  526 RMS= 0.95075E-03 Markov E=    -411.8676750     t=   613308.4
Qu     149833 E=     -398.5183909522 steps=  487 RMS= 0.92464E-03 Markov E=    -411.8676750     t=   613310.1
Qu     149834 E=     -408.1244105718 steps=  602 RMS= 0.77650E-03 Markov E=    -411.8676750     t=   613312.5
Qu     149835 E=     -408.1244342871 steps=  382 RMS= 0.96336E-03 Markov E=    -408.1244106     t=   613313.6
Qu     149836 E=     -408.1244420501 steps=  435 RMS= 0.92365E-03 Markov E=    -408.1244343     t=   613315.0
Qu     149837 E=     -411.8676906493 steps=  493 RMS= 0.93954E-03 Markov E=    -408.1244421     t=   613316.8
Qu     149838 E=     -401.4628224411 steps=  576 RMS= 0.85066E-03 Markov E=    -411.8676906     t=   613319.0
Qu     149839 E=     -406.1650373663 steps=  560 RMS= 0.75373E-03 Markov E=    -411.8676906     t=   613321.1
Qu     149840 E=     -401.3222194636 steps=  415 RMS= 0.89582E-03 Markov E=    -411.8676906     t=   613322.4
Qu     149841 E=     -408.1244230442 steps=  412 RMS= 0.96467E-03 Markov E=    -411.8676906     t=   613323.7
Qu     149842 E=     -411.8676761627 steps=  388 RMS= 0.58200E-03 Markov E=    -411.8676906     t=   613324.9
Qu     149843 E=     -402.3674323960 steps=  350 RMS= 0.94480E-03 Markov E=    -411.8676762     t=   613325.9
Qu     149844 E=     -399.0317348237 steps=  440 RMS= 0.89129E-03 Markov E=    -411.8676762     t=   613327.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149845  did not converge
Qu     149845 E=   401901.3730094525 steps= 3914 RMS= 0.16833E-02 Markov E=    -411.8676762     t=   613349.6
Qu     149846 E=     -411.8676249139 steps=  297 RMS= 0.94971E-03 Markov E=    -411.8676762     t=   613350.4
Qu     149847 E=     -408.1244579244 steps=  517 RMS= 0.91129E-03 Markov E=    -411.8676249     t=   613352.3
Qu     149848 E=     -408.1244477294 steps=  470 RMS= 0.94110E-03 Markov E=    -411.8676249     t=   613354.0
Qu     149849 E=     -400.2075778693 steps=  684 RMS= 0.59571E-03 Markov E=    -411.8676249     t=   613356.8
Qu     149850 E=     -408.6571473178 steps=  421 RMS= 0.93288E-03 Markov E=    -411.8676249     t=   613358.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     149851 E=     -400.2075737726 steps=  374 RMS= 0.97383E-03 Markov E=    -411.8676249     t=   613359.3
Qu     149852 E=     -408.1296557914 steps=  726 RMS= 0.95899E-03 Markov E=    -411.8676249     t=   613362.2
Qu     149853 E=     -387.2272340626 steps=  808 RMS= 0.74873E-03 Markov E=    -411.8676249     t=   613365.7
Qu     149854 E=     -403.8746692576 steps=  461 RMS= 0.79498E-03 Markov E=    -411.8676249     t=   613367.3
Qu     149855 E=     -396.1609658356 steps=  525 RMS= 0.81532E-03 Markov E=    -411.8676249     t=   613369.2
Qu     149856 E=     -392.9631036822 steps=  413 RMS= 0.99599E-03 Markov E=    -411.8676249     t=   613370.5
Qu     149857 E=     -408.1244886153 steps=  657 RMS= 0.90028E-03 Markov E=    -411.8676249     t=   613373.2
Qu     149858 E=     -408.1245524425 steps=  728 RMS= 0.86517E-03 Markov E=    -411.8676249     t=   613376.2
Qu     149859 E=     -409.0184088793 steps=  415 RMS= 0.96376E-03 Markov E=    -411.8676249     t=   613377.5
Qu     149860 E=     -386.0415680817 steps=  593 RMS= 0.66818E-03 Markov E=    -411.8676249     t=   613379.8
Qu     149861 E=     -406.1665627366 steps=  575 RMS= 0.90052E-03 Markov E=    -411.8676249     t=   613382.1
Qu     149862 E=     -407.5294607773 steps=  816 RMS= 0.89506E-03 Markov E=    -411.8676249     t=   613385.6
Qu     149863 E=     -410.3506741736 steps=  592 RMS= 0.87740E-03 Markov E=    -411.8676249     t=   613387.8
Qu     149864 E=     -408.1264303500 steps=  656 RMS= 0.71497E-03 Markov E=    -411.8676249     t=   613390.5
Qu     149865 E=     -396.5226655643 steps=  596 RMS= 0.91575E-03 Markov E=    -411.8676249     t=   613392.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149866  did not converge
Qu     149866 E=   550041.0148422925 steps= 7226 RMS= 0.37392E-02 Markov E=    -411.8676249     t=   613433.7
Qu     149867 E=     -408.1431579957 steps=  705 RMS= 0.48705E-03 Markov E=    -411.8676249     t=   613436.6
Qu     149868 E=     -388.8685848770 steps=  696 RMS= 0.80753E-03 Markov E=    -411.8676249     t=   613439.5
Qu     149869 E=     -411.8676640320 steps=  363 RMS= 0.95594E-03 Markov E=    -411.8676249     t=   613440.6
Qu     149870 E=     -408.1244237662 steps=  503 RMS= 0.90955E-03 Markov E=    -411.8676640     t=   613442.3
Qu     149871 E=     -411.8676800124 steps=  376 RMS= 0.92225E-03 Markov E=    -411.8676640     t=   613443.5
Qu     149872 E=     -397.6177950493 steps=  710 RMS= 0.58514E-03 Markov E=    -411.8676800     t=   613446.5
Qu     149873 E=     -397.1330909604 steps=  530 RMS= 0.96252E-03 Markov E=    -411.8676800     t=   613448.4
Qu     149874 E=     -408.1244247446 steps=  444 RMS= 0.98919E-03 Markov E=    -411.8676800     t=   613449.9
Qu     149875 E=     -408.1244347984 steps=  502 RMS= 0.94612E-03 Markov E=    -411.8676800     t=   613451.7
Qu     149876 E=     -408.1300312030 steps=  801 RMS= 0.88567E-03 Markov E=    -411.8676800     t=   613455.1
Qu     149877 E=     -408.1429283868 steps=  506 RMS= 0.93820E-03 Markov E=    -411.8676800     t=   613456.9
Qu     149878 E=     -387.7398332568 steps=  720 RMS= 0.86578E-03 Markov E=    -411.8676800     t=   613460.0
WARNING - Quench  149879  did not converge
Qu     149879 E=   602357.9516945403 steps=10000 RMS= 0.32938E-01 Markov E=    -411.8676800     t=   613515.3
Qu     149880 E=     -400.2078481915 steps=  495 RMS= 0.90498E-03 Markov E=    -411.8676800     t=   613517.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149881  did not converge
Qu     149881 E=     -393.5456034845 steps=  991 RMS= 0.11800E-01 Markov E=    -411.8676800     t=   613521.5
Qu     149882 E=     -408.1244402791 steps=  390 RMS= 0.78784E-03 Markov E=    -411.8676800     t=   613522.7
Qu     149883 E=     -390.8997533077 steps=  679 RMS= 0.90091E-03 Markov E=    -411.8676800     t=   613525.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149884  did not converge
Qu     149884 E=     -397.6859324728 steps=  995 RMS= 0.49058E-01 Markov E=    -411.8676800     t=   613530.1
Qu     149885 E=     -397.6327331984 steps=  628 RMS= 0.84277E-03 Markov E=    -411.8676800     t=   613532.7
Qu     149886 E=     -411.8676241418 steps=  387 RMS= 0.98319E-03 Markov E=    -411.8676800     t=   613533.9
Qu     149887 E=     -410.6897316702 steps=  529 RMS= 0.99105E-03 Markov E=    -411.8676241     t=   613535.8
Qu     149888 E=     -408.1014806261 steps=  534 RMS= 0.78338E-03 Markov E=    -410.6897317     t=   613537.8
Qu     149889 E=     -400.9603036535 steps=  506 RMS= 0.96281E-03 Markov E=    -410.6897317     t=   613539.6
Qu     149890 E=     -410.6897216035 steps=  370 RMS= 0.91701E-03 Markov E=    -410.6897317     t=   613540.7
Qu     149891 E=     3274.0780097228 steps=  513 RMS= 0.96519E-03 Markov E=    -410.6897216     t=   613542.5
Qu     149892 E=     -396.3039598589 steps= 1128 RMS= 0.76971E-03 Markov E=    -410.6897216     t=   613547.8
WARNING - Quench  149893  did not converge
Qu     149893 E=  1644852.7021110590 steps=10000 RMS=  3.1884     Markov E=    -410.6897216     t=   613604.3
Qu     149894 E=     -410.6897341566 steps=  407 RMS= 0.91282E-03 Markov E=    -410.6897216     t=   613605.5
Qu     149895 E=     -408.1550026654 steps=  844 RMS= 0.56175E-03 Markov E=    -410.6897342     t=   613609.1
Qu     149896 E=     -408.1014566717 steps=  413 RMS= 0.96472E-03 Markov E=    -410.6897342     t=   613610.4
Qu     149897 E=     -408.1033406052 steps=  457 RMS= 0.91274E-03 Markov E=    -410.6897342     t=   613611.9
Qu     149898 E=     -410.6897335156 steps=  401 RMS= 0.68959E-03 Markov E=    -410.6897342     t=   613613.1
Qu     149899 E=     -410.6897311818 steps=  336 RMS= 0.87230E-03 Markov E=    -410.6897335     t=   613614.0
Qu     149900 E=     -410.6897100819 steps=  345 RMS= 0.89303E-03 Markov E=    -410.6897312     t=   613615.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     149901 E=     -402.8101892788 steps=  495 RMS= 0.96198E-03 Markov E=    -410.6897101     t=   613616.8
Qu     149902 E=     -398.8412233865 steps=  612 RMS= 0.89100E-03 Markov E=    -410.6897101     t=   613619.1
Qu     149903 E=     -389.1756215151 steps=  773 RMS= 0.86475E-03 Markov E=    -410.6897101     t=   613622.5
Qu     149904 E=     -399.2754719198 steps=  386 RMS= 0.74383E-03 Markov E=    -410.6897101     t=   613623.7
Qu     149905 E=     -408.1014757145 steps=  498 RMS= 0.79736E-03 Markov E=    -410.6897101     t=   613625.5
Qu     149906 E=     -383.0224061231 steps=  512 RMS= 0.89245E-03 Markov E=    -410.6897101     t=   613627.3
Qu     149907 E=     -410.6897165488 steps=  363 RMS= 0.94195E-03 Markov E=    -410.6897101     t=   613628.4
Qu     149908 E=     -408.1244523584 steps=  493 RMS= 0.72311E-03 Markov E=    -410.6897165     t=   613630.1
Qu     149909 E=     -408.1432686139 steps=  690 RMS= 0.90715E-03 Markov E=    -410.6897165     t=   613632.9
Qu     149910 E=     2988.6424632594 steps=  954 RMS= 0.86172E-03 Markov E=    -410.6897165     t=   613637.0
Qu     149911 E=     -408.1014441817 steps=  556 RMS= 0.94048E-03 Markov E=    -410.6897165     t=   613639.1
Qu     149912 E=     -410.6896874247 steps=  322 RMS= 0.95202E-03 Markov E=    -410.6897165     t=   613640.0
Qu     149913 E=     -410.6897330604 steps=  424 RMS= 0.87879E-03 Markov E=    -410.6896874     t=   613641.3
Qu     149914 E=     -408.1014801399 steps=  821 RMS= 0.56759E-03 Markov E=    -410.6897331     t=   613644.8
Qu     149915 E=     -404.3319321927 steps=  520 RMS= 0.88864E-03 Markov E=    -408.1014801     t=   613646.7
Qu     149916 E=     -408.1105159749 steps=  722 RMS= 0.97451E-03 Markov E=    -408.1014801     t=   613649.7
Qu     149917 E=     -408.1014602671 steps=  457 RMS= 0.99974E-03 Markov E=    -408.1105160     t=   613651.2
Qu     149918 E=     -408.1014342193 steps=  398 RMS= 0.92067E-03 Markov E=    -408.1014603     t=   613652.4
Qu     149919 E=     -408.1014423180 steps=  380 RMS= 0.99910E-03 Markov E=    -408.1014342     t=   613653.6
Qu     149920 E=     -408.1014825714 steps=  439 RMS= 0.82756E-03 Markov E=    -408.1014423     t=   613655.0
Qu     149921 E=     -408.1014487237 steps=  350 RMS= 0.95144E-03 Markov E=    -408.1014826     t=   613656.1
Qu     149922 E=     -408.1014352138 steps=  356 RMS= 0.85018E-03 Markov E=    -408.1014487     t=   613657.1
Qu     149923 E=     -406.9028711680 steps=  827 RMS= 0.83291E-03 Markov E=    -408.1014352     t=   613660.7
Qu     149924 E=     -406.9126893348 steps=  504 RMS= 0.94573E-03 Markov E=    -406.9028712     t=   613662.5
Qu     149925 E=     -406.8256178774 steps=  776 RMS= 0.88854E-03 Markov E=    -406.9126893     t=   613665.7
Qu     149926 E=     -405.5268138974 steps=  474 RMS= 0.96085E-03 Markov E=    -406.8256179     t=   613667.4
Qu     149927 E=     -410.7749419184 steps=  489 RMS= 0.86584E-03 Markov E=    -406.8256179     t=   613669.2
Qu     149928 E=     -406.9126876104 steps=  695 RMS= 0.76574E-03 Markov E=    -410.7749419     t=   613672.1
Qu     149929 E=     -407.3925204991 steps=  656 RMS= 0.76048E-03 Markov E=    -406.9126876     t=   613674.7
Qu     149930 E=     -395.8353150203 steps=  476 RMS= 0.84216E-03 Markov E=    -407.3925205     t=   613676.4
Qu     149931 E=     -410.7749267900 steps=  376 RMS= 0.98201E-03 Markov E=    -407.3925205     t=   613677.5
Qu     149932 E=     -407.0102941802 steps=  618 RMS= 0.85036E-03 Markov E=    -410.7749268     t=   613680.0
Qu     149933 E=     -390.1172576323 steps=  662 RMS= 0.83284E-03 Markov E=    -410.7749268     t=   613682.6
Qu     149934 E=     -406.9528139877 steps=  571 RMS= 0.99754E-03 Markov E=    -410.7749268     t=   613684.8
Qu     149935 E=     -409.6451948286 steps=  577 RMS= 0.97454E-03 Markov E=    -410.7749268     t=   613687.0
Qu     149936 E=     -410.7749280390 steps=  388 RMS= 0.93014E-03 Markov E=    -410.7749268     t=   613688.2
Qu     149937 E=     -399.0901635458 steps=  442 RMS= 0.95525E-03 Markov E=    -410.7749280     t=   613689.7
Qu     149938 E=     -406.9126722134 steps=  542 RMS= 0.71091E-03 Markov E=    -410.7749280     t=   613691.7
Qu     149939 E=     -399.0901827571 steps=  374 RMS= 0.79742E-03 Markov E=    -410.7749280     t=   613692.8
Qu     149940 E=     -406.9152433173 steps=  523 RMS= 0.96828E-03 Markov E=    -410.7749280     t=   613694.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149941  did not converge
Qu     149941 E=   414878.7714150311 steps= 8869 RMS= 0.50175E-02 Markov E=    -410.7749280     t=   613745.9
Qu     149942 E=     -406.9126186241 steps=  574 RMS= 0.87491E-03 Markov E=    -410.7749280     t=   613748.1
Qu     149943 E=     -406.9126821958 steps=  486 RMS= 0.83380E-03 Markov E=    -410.7749280     t=   613749.7
Qu     149944 E=     -394.0715475207 steps=  590 RMS= 0.96803E-03 Markov E=    -410.7749280     t=   613751.9
Qu     149945 E=     -372.3707511855 steps=  532 RMS= 0.96314E-03 Markov E=    -410.7749280     t=   613753.8
Qu     149946 E=     -384.9569626711 steps=  529 RMS= 0.86901E-03 Markov E=    -410.7749280     t=   613755.7
Qu     149947 E=     -406.9126654962 steps=  420 RMS= 0.98002E-03 Markov E=    -410.7749280     t=   613757.0
Qu     149948 E=     -397.9436324050 steps=  497 RMS= 0.94767E-03 Markov E=    -410.7749280     t=   613758.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149949  did not converge
Qu     149949 E=   418579.8058320091 steps= 5977 RMS= 0.45574E-02 Markov E=    -410.7749280     t=   613793.1
Qu     149950 E=     -410.7749362358 steps=  394 RMS= 0.65348E-03 Markov E=    -410.7749280     t=   613794.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     149951 E=     -406.9126712210 steps=  393 RMS= 0.90100E-03 Markov E=    -410.7749362     t=   613795.5
Qu     149952 E=     -402.6320062685 steps=  714 RMS= 0.91911E-03 Markov E=    -410.7749362     t=   613798.6
Qu     149953 E=     -406.9126557242 steps=  614 RMS= 0.98352E-03 Markov E=    -410.7749362     t=   613800.9
Qu     149954 E=     -410.7749317864 steps=  595 RMS= 0.96413E-03 Markov E=    -410.7749362     t=   613803.3
Qu     149955 E=     -396.6815892711 steps=  754 RMS= 0.78210E-03 Markov E=    -410.7749318     t=   613806.5
Qu     149956 E=     -406.9126875095 steps=  684 RMS= 0.69687E-03 Markov E=    -410.7749318     t=   613809.3
Qu     149957 E=     -391.1896950635 steps=  561 RMS= 0.99913E-03 Markov E=    -410.7749318     t=   613811.4
Qu     149958 E=     -406.9126891249 steps=  545 RMS= 0.90890E-03 Markov E=    -410.7749318     t=   613813.5
Qu     149959 E=     -406.9126892727 steps=  491 RMS= 0.95952E-03 Markov E=    -410.7749318     t=   613815.2
Qu     149960 E=     -382.3724230283 steps=  690 RMS= 0.93687E-03 Markov E=    -410.7749318     t=   613818.0
Qu     149961 E=     -390.8117385377 steps=  618 RMS= 0.96942E-03 Markov E=    -410.7749318     t=   613820.3
Qu     149962 E=     3296.4745491949 steps=  642 RMS= 0.71654E-03 Markov E=    -410.7749318     t=   613822.8
Qu     149963 E=     -389.1348777132 steps=  683 RMS= 0.98664E-03 Markov E=    -410.7749318     t=   613825.5
Qu     149964 E=     -410.7749325650 steps=  497 RMS= 0.82105E-03 Markov E=    -410.7749318     t=   613827.2
Qu     149965 E=     -387.9900273583 steps=  792 RMS= 0.78609E-03 Markov E=    -410.7749326     t=   613830.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149966  did not converge
Qu     149966 E=   971905.6991563395 steps= 7108 RMS= 0.16105E-01 Markov E=    -410.7749326     t=   613870.8
Qu     149967 E=     -410.8087403700 steps=  963 RMS= 0.73626E-03 Markov E=    -410.7749326     t=   613875.2
Qu     149968 E=     -410.7749056196 steps=  392 RMS= 0.91585E-03 Markov E=    -410.8087404     t=   613876.4
Qu     149969 E=     -406.9126500788 steps=  746 RMS= 0.70532E-03 Markov E=    -410.7749056     t=   613879.6
Qu     149970 E=     -402.3004165921 steps=  358 RMS= 0.76538E-03 Markov E=    -410.7749056     t=   613880.7
Qu     149971 E=     -399.0901371788 steps=  423 RMS= 0.94458E-03 Markov E=    -410.7749056     t=   613882.0
Qu     149972 E=     -407.8213871070 steps=  625 RMS= 0.99373E-03 Markov E=    -410.7749056     t=   613884.5
Qu     149973 E=     -410.7749208300 steps=  343 RMS= 0.90186E-03 Markov E=    -410.7749056     t=   613885.5
Qu     149974 E=     -410.7749043711 steps=  393 RMS= 0.99498E-03 Markov E=    -410.7749208     t=   613886.7
Qu     149975 E=     -406.9126945161 steps=  488 RMS= 0.68823E-03 Markov E=    -410.7749044     t=   613888.4
Qu     149976 E=     -410.7748966068 steps=  355 RMS= 0.89023E-03 Markov E=    -410.7749044     t=   613889.4
Qu     149977 E=     -406.9126766631 steps=  644 RMS= 0.87132E-03 Markov E=    -410.7748966     t=   613892.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  149978  did not converge
Qu     149978 E=      788.4205171702 steps=  102 RMS=  17409.     Markov E=    -410.7748966     t=   613893.1
TRP   4 in SEG  1 has failed the amide bond check with angle66.068 IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     149979 E=     -395.9134876852 steps=  842 RMS= 0.58283E-03 Markov E=    -410.7748966     t=   613896.6
Qu     149980 E=     -406.9135711818 steps=  693 RMS= 0.91458E-03 Markov E=    -410.7748966     t=   613899.5
Qu     149981 E=     -404.2540283144 steps=  393 RMS= 0.76520E-03 Markov E=    -410.7748966     t=   613900.7
Qu     149982 E=     -382.3168810159 steps=  668 RMS= 0.88289E-03 Markov E=    -410.7748966     t=   613903.5
Qu     149983 E=     -406.9126881579 steps=  427 RMS= 0.79415E-03 Markov E=    -410.7748966     t=   613904.9
Qu     149984 E=     -406.9126985752 steps=  518 RMS= 0.92980E-03 Markov E=    -410.7748966     t=   613906.8
Qu     149985 E=     -410.7749318605 steps=  445 RMS= 0.88443E-03 Markov E=    -410.7748966     t=   613908.2
Qu     149986 E=     -399.0904941117 steps=  473 RMS= 0.96250E-03 Markov E=    -410.7749319     t=   613909.8
Qu     149987 E=     -410.7749300965 steps=  344 RMS= 0.96450E-03 Markov E=    -410.7749319     t=   613910.8
Qu     149988 E=     -410.7749166000 steps=  438 RMS= 0.96042E-03 Markov E=    -410.7749301     t=   613912.3
Qu     149989 E=     -410.7749136941 steps=  353 RMS= 0.88343E-03 Markov E=    -410.7749166     t=   613913.3
Qu     149990 E=     -406.9126833111 steps=  498 RMS= 0.90447E-03 Markov E=    -410.7749137     t=   613915.1
Qu     149991 E=     -406.9126720124 steps=  477 RMS= 0.92863E-03 Markov E=    -410.7749137     t=   613916.7
Qu     149992 E=     -392.5409705722 steps=  455 RMS= 0.77899E-03 Markov E=    -406.9126720     t=   613918.3
Qu     149993 E=     3277.8598659905 steps=  547 RMS= 0.99871E-03 Markov E=    -406.9126720     t=   613920.3
Qu     149994 E=     -406.9152230842 steps=  624 RMS= 0.77754E-03 Markov E=    -406.9126720     t=   613922.8
Qu     149995 E=     -410.7749331315 steps=  547 RMS= 0.97338E-03 Markov E=    -406.9152231     t=   613924.8
Qu     149996 E=     -403.5874919878 steps=  361 RMS= 0.95774E-03 Markov E=    -410.7749331     t=   613925.9
Qu     149997 E=     -406.9126803894 steps=  417 RMS= 0.98027E-03 Markov E=    -410.7749331     t=   613927.2
Qu     149998 E=     -406.9126955484 steps=  494 RMS= 0.91937E-03 Markov E=    -410.7749331     t=   613928.9
Qu     149999 E=     -403.9675790030 steps=  438 RMS= 0.93324E-03 Markov E=    -410.7749331     t=   613930.3
Qu     150000 E=     -394.4891211727 steps=  633 RMS= 0.99467E-03 Markov E=    -410.7749331     t=   613932.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     150001 E=     4459.5961106347 steps=  825 RMS= 0.97878E-03 Markov E=    -410.7749331     t=   613936.4
Qu     150002 E=     -395.7295772948 steps=  661 RMS= 0.94128E-03 Markov E=    -410.7749331     t=   613938.9
Qu     150003 E=     -406.9126764240 steps=  458 RMS= 0.94447E-03 Markov E=    -410.7749331     t=   613940.4
Qu     150004 E=     -409.6451910431 steps=  545 RMS= 0.93907E-03 Markov E=    -410.7749331     t=   613942.4
Qu     150005 E=     -406.9500959822 steps=  418 RMS= 0.96183E-03 Markov E=    -409.6451910     t=   613943.8
Qu     150006 E=     -406.9500455600 steps=  482 RMS= 0.89619E-03 Markov E=    -409.6451910     t=   613945.4
Qu     150007 E=     -406.9500771337 steps=  394 RMS= 0.98162E-03 Markov E=    -406.9500456     t=   613946.6
Qu     150008 E=     -390.0560257455 steps=  593 RMS= 0.66168E-03 Markov E=    -406.9500771     t=   613949.0
Qu     150009 E=     -400.4109731921 steps=  569 RMS= 0.93950E-03 Markov E=    -406.9500771     t=   613951.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150010  did not converge
Qu     150010 E=     -390.5301176143 steps=  994 RMS= 0.10675     Markov E=    -406.9500771     t=   613955.7
Qu     150011 E=     -401.2566866778 steps=  428 RMS= 0.93943E-03 Markov E=    -406.9500771     t=   613957.1
Qu     150012 E=     -399.5748314938 steps=  599 RMS= 0.95882E-03 Markov E=    -406.9500771     t=   613959.4
Qu     150013 E=     -406.9500584440 steps=  407 RMS= 0.91178E-03 Markov E=    -406.9500771     t=   613960.7
Qu     150014 E=     -406.9500879147 steps=  671 RMS= 0.82605E-03 Markov E=    -406.9500584     t=   613963.4
Qu     150015 E=     -406.9500883695 steps=  436 RMS= 0.60308E-03 Markov E=    -406.9500879     t=   613964.8
Qu     150016 E=     -406.3822308743 steps=  695 RMS= 0.99067E-03 Markov E=    -406.9500884     t=   613967.7
Qu     150017 E=     -406.3822170548 steps=  269 RMS= 0.88614E-03 Markov E=    -406.3822309     t=   613968.4
Qu     150018 E=     -406.3822252187 steps=  459 RMS= 0.89370E-03 Markov E=    -406.3822171     t=   613969.9
Qu     150019 E=     -401.4175963081 steps=  742 RMS= 0.83138E-03 Markov E=    -406.3822252     t=   613972.9
Qu     150020 E=     -406.9500916363 steps=  523 RMS= 0.57577E-03 Markov E=    -406.3822252     t=   613974.8
Qu     150021 E=     -396.5023567097 steps= 1278 RMS= 0.95162E-03 Markov E=    -406.9500916     t=   613980.8
Qu     150022 E=     -406.9500397356 steps=  549 RMS= 0.90771E-03 Markov E=    -406.9500916     t=   613982.9
Qu     150023 E=     -406.9500753594 steps=  573 RMS= 0.95947E-03 Markov E=    -406.9500397     t=   613985.1
Qu     150024 E=     -406.9500341352 steps=  531 RMS= 0.99286E-03 Markov E=    -406.9500754     t=   613987.0
Qu     150025 E=     -393.2056153979 steps=  724 RMS= 0.73829E-03 Markov E=    -406.9500341     t=   613990.0
Qu     150026 E=     -397.9367578343 steps=  891 RMS= 0.57239E-03 Markov E=    -406.9500341     t=   613994.0
Qu     150027 E=     -406.9500526279 steps=  581 RMS= 0.81941E-03 Markov E=    -406.9500341     t=   613996.1
Qu     150028 E=     -384.3539747318 steps=  732 RMS= 0.79672E-03 Markov E=    -406.9500526     t=   613999.1
Qu     150029 E=     -400.2843656598 steps=  816 RMS= 0.83760E-03 Markov E=    -406.9500526     t=   614002.6
Qu     150030 E=     -403.1840323267 steps=  614 RMS= 0.80629E-03 Markov E=    -406.9500526     t=   614005.0
Qu     150031 E=     -403.1840395782 steps=  388 RMS= 0.98705E-03 Markov E=    -403.1840323     t=   614006.2
Qu     150032 E=     -395.3935438197 steps=  416 RMS= 0.82477E-03 Markov E=    -403.1840396     t=   614007.5
Qu     150033 E=     -403.1840725410 steps=  396 RMS= 0.84797E-03 Markov E=    -403.1840396     t=   614008.7
Qu     150034 E=     -401.7987321595 steps=  440 RMS= 0.99796E-03 Markov E=    -403.1840725     t=   614010.2
Qu     150035 E=     -401.7987284401 steps=  327 RMS= 0.84523E-03 Markov E=    -401.7987322     t=   614011.1
Qu     150036 E=     -408.3513911133 steps=  543 RMS= 0.96575E-03 Markov E=    -401.7987284     t=   614013.1
Qu     150037 E=     -385.2377317284 steps=  632 RMS= 0.77734E-03 Markov E=    -408.3513911     t=   614015.6
Qu     150038 E=     -408.3513772547 steps=  323 RMS= 0.94833E-03 Markov E=    -408.3513911     t=   614016.5
Qu     150039 E=     -397.8994458654 steps=  656 RMS= 0.95401E-03 Markov E=    -408.3513773     t=   614019.1
Qu     150040 E=     -405.0313346619 steps=  473 RMS= 0.83696E-03 Markov E=    -408.3513773     t=   614020.7
Qu     150041 E=     -408.3514058285 steps=  428 RMS= 0.73872E-03 Markov E=    -408.3513773     t=   614022.1
Qu     150042 E=     -408.3513971271 steps=  348 RMS= 0.98796E-03 Markov E=    -408.3514058     t=   614023.1
Qu     150043 E=     -408.3513897987 steps=  328 RMS= 0.94171E-03 Markov E=    -408.3513971     t=   614024.0
Qu     150044 E=     -405.1529815215 steps=  416 RMS= 0.87454E-03 Markov E=    -408.3513898     t=   614025.4
Qu     150045 E=     -401.1630078449 steps=  647 RMS= 0.87363E-03 Markov E=    -408.3513898     t=   614028.0
Qu     150046 E=     -399.0410203899 steps=  620 RMS= 0.57191E-03 Markov E=    -408.3513898     t=   614030.4
Qu     150047 E=     -382.5156515184 steps=  970 RMS= 0.96703E-03 Markov E=    -408.3513898     t=   614034.6
Qu     150048 E=     -401.2015000170 steps=  601 RMS= 0.72544E-03 Markov E=    -408.3513898     t=   614036.9
Qu     150049 E=     -393.5626824530 steps=  767 RMS= 0.58129E-03 Markov E=    -408.3513898     t=   614040.1
Qu     150050 E=     -405.8317345982 steps=  347 RMS= 0.83353E-03 Markov E=    -408.3513898     t=   614041.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     150051 E=     -401.4041017773 steps=  760 RMS= 0.94753E-03 Markov E=    -408.3513898     t=   614044.2
Qu     150052 E=     -404.0687318759 steps=  736 RMS= 0.85854E-03 Markov E=    -408.3513898     t=   614047.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150053  did not converge
Qu     150053 E=   919927.8828594864 steps= 8964 RMS= 0.10030E-01 Markov E=    -408.3513898     t=   614098.2
Qu     150054 E=     -388.9017020687 steps=  622 RMS= 0.96549E-03 Markov E=    -408.3513898     t=   614100.6
Qu     150055 E=     -390.2293080545 steps=  738 RMS= 0.97427E-03 Markov E=    -408.3513898     t=   614103.7
Qu     150056 E=     -400.2703162604 steps=  398 RMS= 0.83061E-03 Markov E=    -408.3513898     t=   614104.9
Qu     150057 E=     -389.9434123776 steps=  831 RMS= 0.77137E-03 Markov E=    -408.3513898     t=   614108.7
Qu     150058 E=     -401.1148841986 steps=  862 RMS= 0.70635E-03 Markov E=    -408.3513898     t=   614112.4
Qu     150059 E=     -394.1241384631 steps=  489 RMS= 0.98397E-03 Markov E=    -408.3513898     t=   614114.1
Qu     150060 E=     -391.4832358190 steps= 1371 RMS= 0.98866E-03 Markov E=    -408.3513898     t=   614121.0
Qu     150061 E=     -401.1630440598 steps=  587 RMS= 0.78079E-03 Markov E=    -408.3513898     t=   614123.3
Qu     150062 E=     -398.3915283495 steps=  663 RMS= 0.95859E-03 Markov E=    -408.3513898     t=   614126.0
Qu     150063 E=     -396.1814598005 steps=  510 RMS= 0.73694E-03 Markov E=    -408.3513898     t=   614127.9
Qu     150064 E=     -408.3513853784 steps=  303 RMS= 0.94473E-03 Markov E=    -408.3513898     t=   614128.7
Qu     150065 E=     -401.2007619088 steps=  783 RMS= 0.64052E-03 Markov E=    -408.3513854     t=   614132.0
Qu     150066 E=     -401.1630440965 steps=  425 RMS= 0.60570E-03 Markov E=    -408.3513854     t=   614133.4
Qu     150067 E=     -399.0409244608 steps=  507 RMS= 0.99461E-03 Markov E=    -408.3513854     t=   614135.2
Qu     150068 E=     -408.3514149904 steps=  397 RMS= 0.85897E-03 Markov E=    -408.3513854     t=   614136.4
Qu     150069 E=     -390.2295098100 steps=  750 RMS= 0.90442E-03 Markov E=    -408.3514150     t=   614139.5
Qu     150070 E=     -409.1609594395 steps=  556 RMS= 0.79658E-03 Markov E=    -408.3514150     t=   614141.6
Qu     150071 E=     -409.1570507142 steps=  531 RMS= 0.99587E-03 Markov E=    -409.1609594     t=   614143.5
Qu     150072 E=     2088.2750644310 steps=  603 RMS= 0.90173E-03 Markov E=    -409.1570507     t=   614145.9
Qu     150073 E=     -405.0313136627 steps=  387 RMS= 0.90581E-03 Markov E=    -409.1570507     t=   614147.0
Qu     150074 E=     -401.2016667638 steps=  612 RMS= 0.84009E-03 Markov E=    -409.1570507     t=   614149.4
Qu     150075 E=     -400.2703256656 steps=  613 RMS= 0.90321E-03 Markov E=    -409.1570507     t=   614151.8
Qu     150076 E=     -409.1609664173 steps=  362 RMS= 0.97381E-03 Markov E=    -409.1570507     t=   614152.8
Qu     150077 E=     -405.0313270713 steps=  434 RMS= 0.82139E-03 Markov E=    -409.1609664     t=   614154.3
Qu     150078 E=     -390.6764838812 steps=  376 RMS= 0.82718E-03 Markov E=    -409.1609664     t=   614155.4
Qu     150079 E=     -400.2937637714 steps=  460 RMS= 0.93638E-03 Markov E=    -409.1609664     t=   614156.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150080  did not converge
Qu     150080 E=     -400.6678419750 steps=  994 RMS=  7.9362     Markov E=    -409.1609664     t=   614161.4
Qu     150081 E=     -409.1609447771 steps=  301 RMS= 0.98854E-03 Markov E=    -409.1609664     t=   614162.2
Qu     150082 E=     -401.2011516493 steps=  604 RMS= 0.94149E-03 Markov E=    -409.1609448     t=   614164.7
Qu     150083 E=     -401.2010464495 steps=  691 RMS= 0.75056E-03 Markov E=    -409.1609448     t=   614167.5
Qu     150084 E=     -405.0313027766 steps=  427 RMS= 0.90279E-03 Markov E=    -409.1609448     t=   614168.9
Qu     150085 E=     -409.1609305926 steps=  364 RMS= 0.92728E-03 Markov E=    -409.1609448     t=   614170.0
Qu     150086 E=     -409.1609606512 steps=  417 RMS= 0.97359E-03 Markov E=    -409.1609306     t=   614171.3
Qu     150087 E=     -409.1609532656 steps=  385 RMS= 0.98766E-03 Markov E=    -409.1609607     t=   614172.5
Qu     150088 E=     -401.2008019175 steps=  730 RMS= 0.73748E-03 Markov E=    -409.1609533     t=   614175.6
Qu     150089 E=     -387.8153992130 steps=  740 RMS= 0.71123E-03 Markov E=    -409.1609533     t=   614178.7
Qu     150090 E=     -409.1609823253 steps=  380 RMS= 0.84375E-03 Markov E=    -409.1609533     t=   614179.9
Qu     150091 E=     -405.0313175547 steps=  490 RMS= 0.98391E-03 Markov E=    -409.1609823     t=   614181.6
Qu     150092 E=     -395.1855070346 steps=  673 RMS= 0.87375E-03 Markov E=    -409.1609823     t=   614184.3
Qu     150093 E=     -395.2385914893 steps=  446 RMS= 0.99513E-03 Markov E=    -409.1609823     t=   614185.8
Qu     150094 E=     -408.8368189054 steps=  399 RMS= 0.82979E-03 Markov E=    -409.1609823     t=   614187.1
Qu     150095 E=     -389.6560485058 steps=  785 RMS= 0.88038E-03 Markov E=    -409.1609823     t=   614190.5
Qu     150096 E=     -401.2026022461 steps=  674 RMS= 0.90309E-03 Markov E=    -409.1609823     t=   614193.2
Qu     150097 E=     -393.2396215563 steps=  835 RMS= 0.85329E-03 Markov E=    -409.1609823     t=   614196.9
Qu     150098 E=     -387.2957298924 steps=  545 RMS= 0.81415E-03 Markov E=    -409.1609823     t=   614198.9
Qu     150099 E=     -363.9372677234 steps=  906 RMS= 0.70266E-03 Markov E=    -409.1609823     t=   614203.0
Qu     150100 E=     -383.7375371148 steps=  721 RMS= 0.86482E-03 Markov E=    -409.1609823     t=   614206.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150101  did not converge
Qu     150101 E=   557874.1340066628 steps= 9506 RMS= 0.10948E-01 Markov E=    -409.1609823     t=   614260.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150102  did not converge
Qu     150102 E=   418589.2180583787 steps= 6615 RMS= 0.37096E-02 Markov E=    -409.1609823     t=   614298.0
Qu     150103 E=     -405.0313363639 steps=  462 RMS= 0.51448E-03 Markov E=    -409.1609823     t=   614299.6
Qu     150104 E=     -403.7144391067 steps=  369 RMS= 0.99304E-03 Markov E=    -409.1609823     t=   614300.7
Qu     150105 E=     -405.0313245173 steps=  492 RMS= 0.96208E-03 Markov E=    -409.1609823     t=   614302.4
Qu     150106 E=     -409.1609629279 steps=  419 RMS= 0.99782E-03 Markov E=    -409.1609823     t=   614303.8
Qu     150107 E=     -401.2016419928 steps=  656 RMS= 0.96037E-03 Markov E=    -409.1609629     t=   614306.4
Qu     150108 E=     -405.0313251928 steps=  454 RMS= 0.94936E-03 Markov E=    -409.1609629     t=   614307.9
Qu     150109 E=     -401.2173080201 steps=  836 RMS= 0.89391E-03 Markov E=    -409.1609629     t=   614311.6
Qu     150110 E=     -390.1382022763 steps=  993 RMS= 0.98647E-03 Markov E=    -409.1609629     t=   614316.1
Qu     150111 E=     -405.1529791743 steps=  660 RMS= 0.95942E-03 Markov E=    -409.1609629     t=   614318.8
Qu     150112 E=     -402.7360395175 steps=  456 RMS= 0.70247E-03 Markov E=    -409.1609629     t=   614320.4
Qu     150113 E=     -401.2076485995 steps=  817 RMS= 0.96380E-03 Markov E=    -409.1609629     t=   614323.9
Qu     150114 E=     -404.8901062687 steps=  415 RMS= 0.88502E-03 Markov E=    -409.1609629     t=   614325.3
Qu     150115 E=     -380.4206214832 steps=  700 RMS= 0.96752E-03 Markov E=    -409.1609629     t=   614328.2
Qu     150116 E=     -386.7967940377 steps=  627 RMS= 0.81132E-03 Markov E=    -409.1609629     t=   614330.7
Qu     150117 E=     -401.2011298885 steps=  589 RMS= 0.93031E-03 Markov E=    -409.1609629     t=   614332.9
Qu     150118 E=     -401.2101879288 steps=  679 RMS= 0.80080E-03 Markov E=    -409.1609629     t=   614335.7
Qu     150119 E=     -409.1609393656 steps=  384 RMS= 0.98055E-03 Markov E=    -409.1609629     t=   614336.8
Qu     150120 E=     -402.8774081142 steps=  464 RMS= 0.98878E-03 Markov E=    -409.1609394     t=   614338.4
Qu     150121 E=     -401.4041043048 steps=  734 RMS= 0.80941E-03 Markov E=    -409.1609394     t=   614341.4
Qu     150122 E=     -392.3600154624 steps=  981 RMS= 0.83317E-03 Markov E=    -409.1609394     t=   614346.0
Qu     150123 E=     -397.9271223263 steps=  582 RMS= 0.83372E-03 Markov E=    -409.1609394     t=   614348.2
Qu     150124 E=     -387.9806596106 steps=  728 RMS= 0.39876E-03 Markov E=    -409.1609394     t=   614351.2
WARNING - Quench  150125  did not converge
Qu     150125 E=   390975.4002200764 steps=10000 RMS=  1.1205     Markov E=    -409.1609394     t=   614408.2
Qu     150126 E=     -401.2011188019 steps=  544 RMS= 0.67827E-03 Markov E=    -409.1609394     t=   614410.2
Qu     150127 E=     -401.2010994495 steps=  506 RMS= 0.98995E-03 Markov E=    -409.1609394     t=   614412.0
Qu     150128 E=     -409.1609519664 steps=  460 RMS= 0.84475E-03 Markov E=    -409.1609394     t=   614413.5
Qu     150129 E=     -405.0311460536 steps=  495 RMS= 0.96958E-03 Markov E=    -409.1609520     t=   614415.2
Qu     150130 E=     -396.2449416053 steps=  837 RMS= 0.80393E-03 Markov E=    -409.1609520     t=   614418.8
Qu     150131 E=     -409.1609718066 steps=  413 RMS= 0.94271E-03 Markov E=    -409.1609520     t=   614420.0
Qu     150132 E=     -400.2937757421 steps=  588 RMS= 0.73959E-03 Markov E=    -409.1609718     t=   614422.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150133  did not converge
Qu     150133 E=   563063.2830026972 steps= 5439 RMS= 0.56720E-02 Markov E=    -409.1609718     t=   614453.3
Qu     150134 E=     -388.7915468563 steps=  807 RMS= 0.83078E-03 Markov E=    -409.1609718     t=   614456.8
Qu     150135 E=     -402.8774049348 steps=  766 RMS= 0.79510E-03 Markov E=    -409.1609718     t=   614460.0
Qu     150136 E=     -405.0312860485 steps=  428 RMS= 0.99511E-03 Markov E=    -409.1609718     t=   614461.3
Qu     150137 E=     -401.2011336434 steps=  669 RMS= 0.76554E-03 Markov E=    -409.1609718     t=   614464.0
Qu     150138 E=     -406.2168283892 steps=  704 RMS= 0.75530E-03 Markov E=    -409.1609718     t=   614466.9
Qu     150139 E=     -400.9347100259 steps=  775 RMS= 0.90486E-03 Markov E=    -409.1609718     t=   614470.1
Qu     150140 E=     -394.1312329876 steps=  683 RMS= 0.78778E-03 Markov E=    -409.1609718     t=   614472.9
Qu     150141 E=     -402.3004283897 steps=  352 RMS= 0.75387E-03 Markov E=    -409.1609718     t=   614473.9
Qu     150142 E=     -388.7915451448 steps=  716 RMS= 0.78061E-03 Markov E=    -409.1609718     t=   614476.9
Qu     150143 E=     2092.4888099420 steps=  654 RMS= 0.84699E-03 Markov E=    -409.1609718     t=   614479.5
Qu     150144 E=     -404.8901075122 steps=  413 RMS= 0.89466E-03 Markov E=    -409.1609718     t=   614480.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150145  did not converge
Qu     150145 E=   418166.5479013945 steps= 7847 RMS= 0.30982E-02 Markov E=    -409.1609718     t=   614525.3
Qu     150146 E=     -401.2077052963 steps=  667 RMS= 0.94535E-03 Markov E=    -409.1609718     t=   614528.0
Qu     150147 E=     -409.1609134289 steps=  613 RMS= 0.98381E-03 Markov E=    -409.1609718     t=   614530.4
Qu     150148 E=     -398.3914168518 steps=  831 RMS= 0.90120E-03 Markov E=    -409.1609134     t=   614534.0
Qu     150149 E=     -391.2409993853 steps=  552 RMS= 0.90219E-03 Markov E=    -409.1609134     t=   614536.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150150  did not converge
Qu     150150 E=   971912.9439699869 steps= 8274 RMS= 0.38629E-01 Markov E=    -409.1609134     t=   614583.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     150151 E=     -409.1609260334 steps=  354 RMS= 0.97595E-03 Markov E=    -409.1609134     t=   614584.2
Qu     150152 E=     -401.2011416466 steps=  508 RMS= 0.80946E-03 Markov E=    -409.1609260     t=   614586.0
Qu     150153 E=     -394.0863656506 steps=  604 RMS= 0.85148E-03 Markov E=    -409.1609260     t=   614588.4
Qu     150154 E=     -401.4041392399 steps=  473 RMS= 0.93328E-03 Markov E=    -409.1609260     t=   614589.9
Qu     150155 E=     -400.2934700193 steps=  822 RMS= 0.76276E-03 Markov E=    -409.1609260     t=   614593.6
Qu     150156 E=     -389.6987650179 steps=  850 RMS= 0.85917E-03 Markov E=    -409.1609260     t=   614597.2
Qu     150157 E=     -405.0313118443 steps=  486 RMS= 0.93635E-03 Markov E=    -409.1609260     t=   614598.9
Qu     150158 E=     -410.2879743904 steps=  935 RMS= 0.88312E-03 Markov E=    -409.1609260     t=   614603.1
Qu     150159 E=     -409.1609697178 steps=  375 RMS= 0.98573E-03 Markov E=    -410.2879744     t=   614604.2
Qu     150160 E=     -400.2937782334 steps=  357 RMS= 0.91682E-03 Markov E=    -410.2879744     t=   614605.3
Qu     150161 E=     -401.2008022741 steps=  583 RMS= 0.92637E-03 Markov E=    -410.2879744     t=   614607.5
Qu     150162 E=     -409.1609662066 steps=  371 RMS= 0.89303E-03 Markov E=    -410.2879744     t=   614608.6
Qu     150163 E=     -389.4034422142 steps=  826 RMS= 0.92881E-03 Markov E=    -410.2879744     t=   614612.1
Qu     150164 E=     -401.2011076365 steps=  743 RMS= 0.96135E-03 Markov E=    -410.2879744     t=   614615.3
Qu     150165 E=     -409.1609568336 steps=  384 RMS= 0.84143E-03 Markov E=    -410.2879744     t=   614616.5
Qu     150166 E=     -409.1609335191 steps=  341 RMS= 0.86601E-03 Markov E=    -409.1609568     t=   614617.5
Qu     150167 E=     -402.3004097640 steps=  346 RMS= 0.85239E-03 Markov E=    -409.1609335     t=   614618.5
Qu     150168 E=     -399.2642089547 steps=  814 RMS= 0.67583E-03 Markov E=    -409.1609335     t=   614622.1
Qu     150169 E=     -400.2937885025 steps=  446 RMS= 0.93058E-03 Markov E=    -409.1609335     t=   614623.6
Qu     150170 E=     -395.9217628305 steps=  742 RMS= 0.73429E-03 Markov E=    -409.1609335     t=   614626.8
Qu     150171 E=     -409.1609849952 steps=  530 RMS= 0.99794E-03 Markov E=    -409.1609335     t=   614628.8
Qu     150172 E=     -401.2011537172 steps= 1129 RMS= 0.78320E-03 Markov E=    -409.1609850     t=   614634.0
Qu     150173 E=     -409.1609862096 steps=  468 RMS= 0.80675E-03 Markov E=    -409.1609850     t=   614635.6
Qu     150174 E=     -409.1616349076 steps=  519 RMS= 0.97156E-03 Markov E=    -409.1609862     t=   614637.4
Qu     150175 E=     -398.2796410461 steps=  503 RMS= 0.75456E-03 Markov E=    -409.1616349     t=   614639.2
Qu     150176 E=     -401.2010519760 steps=  660 RMS= 0.93095E-03 Markov E=    -409.1616349     t=   614641.8
Qu     150177 E=     -401.2011542510 steps=  493 RMS= 0.82746E-03 Markov E=    -409.1616349     t=   614643.5
Qu     150178 E=     -405.0313131734 steps=  471 RMS= 0.97395E-03 Markov E=    -409.1616349     t=   614645.1
Qu     150179 E=     -401.2011346833 steps=  489 RMS= 0.94283E-03 Markov E=    -409.1616349     t=   614646.9
Qu     150180 E=     -409.1609716317 steps=  315 RMS= 0.94098E-03 Markov E=    -409.1616349     t=   614647.7
Qu     150181 E=     -409.1609680167 steps=  393 RMS= 0.91209E-03 Markov E=    -409.1609716     t=   614648.9
Qu     150182 E=     -397.1120926489 steps=  878 RMS= 0.90084E-03 Markov E=    -409.1609680     t=   614652.9
Qu     150183 E=     -395.2250680574 steps=  702 RMS= 0.95968E-03 Markov E=    -409.1609680     t=   614655.6
Qu     150184 E=     -394.7578801178 steps=  631 RMS= 0.88740E-03 Markov E=    -409.1609680     t=   614658.2
Qu     150185 E=     -409.1609606197 steps=  296 RMS= 0.94392E-03 Markov E=    -409.1609680     t=   614659.0
Qu     150186 E=     -405.0313174542 steps=  416 RMS= 0.93354E-03 Markov E=    -409.1609606     t=   614660.3
Qu     150187 E=     -401.1630365693 steps=  724 RMS= 0.97493E-03 Markov E=    -409.1609606     t=   614663.3
Qu     150188 E=     -400.2937513511 steps=  488 RMS= 0.94381E-03 Markov E=    -409.1609606     t=   614664.9
Qu     150189 E=     -406.2168627205 steps=  429 RMS= 0.95555E-03 Markov E=    -409.1609606     t=   614666.3
Qu     150190 E=     -406.5410664397 steps=  568 RMS= 0.99695E-03 Markov E=    -409.1609606     t=   614668.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150191  did not converge
Qu     150191 E=   417956.1547249379 steps= 7117 RMS= 0.43261E-02 Markov E=    -409.1609606     t=   614708.5
Qu     150192 E=     -409.1609604858 steps=  443 RMS= 0.99238E-03 Markov E=    -409.1609606     t=   614709.9
Qu     150193 E=     -400.8966297438 steps=  745 RMS= 0.95995E-03 Markov E=    -409.1609605     t=   614713.0
Qu     150194 E=     -401.2011019568 steps=  650 RMS= 0.88517E-03 Markov E=    -409.1609605     t=   614715.6
Qu     150195 E=     -409.1609593170 steps=  362 RMS= 0.90705E-03 Markov E=    -409.1609605     t=   614716.6
Qu     150196 E=     -402.8774169861 steps=  516 RMS= 0.97076E-03 Markov E=    -409.1609593     t=   614718.5
Qu     150197 E=     -405.0313192114 steps=  435 RMS= 0.89676E-03 Markov E=    -409.1609593     t=   614719.9
Qu     150198 E=     -404.7212920474 steps=  461 RMS= 0.82470E-03 Markov E=    -409.1609593     t=   614721.4
Qu     150199 E=     -409.1609781400 steps=  347 RMS= 0.87626E-03 Markov E=    -409.1609593     t=   614722.4
Qu     150200 E=     -401.2010652926 steps=  469 RMS= 0.98375E-03 Markov E=    -409.1609781     t=   614724.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     150201 E=     -404.5151599923 steps=  676 RMS= 0.91575E-03 Markov E=    -409.1609781     t=   614726.9
Qu     150202 E=     -409.1609614397 steps=  364 RMS= 0.99070E-03 Markov E=    -409.1609781     t=   614727.9
Qu     150203 E=     -408.3513874554 steps=  331 RMS= 0.89706E-03 Markov E=    -409.1609614     t=   614728.9
Qu     150204 E=     -401.1630615159 steps=  707 RMS= 0.78452E-03 Markov E=    -408.3513875     t=   614731.8
Qu     150205 E=     -401.1630427398 steps=  493 RMS= 0.95549E-03 Markov E=    -408.3513875     t=   614733.6
Qu     150206 E=     -408.3513887330 steps=  308 RMS= 0.99529E-03 Markov E=    -408.3513875     t=   614734.4
Qu     150207 E=     -395.5520422765 steps=  560 RMS= 0.94620E-03 Markov E=    -408.3513887     t=   614736.5
Qu     150208 E=     -401.1630470557 steps=  521 RMS= 0.83438E-03 Markov E=    -408.3513887     t=   614738.4
Qu     150209 E=     -408.3513826950 steps=  305 RMS= 0.98444E-03 Markov E=    -408.3513887     t=   614739.2
Qu     150210 E=     -400.2577262681 steps=  641 RMS= 0.94357E-03 Markov E=    -408.3513827     t=   614741.8
Qu     150211 E=     -408.3514081083 steps=  405 RMS= 0.88762E-03 Markov E=    -408.3513827     t=   614743.1
Qu     150212 E=     -398.8917732591 steps=  540 RMS= 0.88538E-03 Markov E=    -408.3514081     t=   614745.1
Qu     150213 E=     -401.0591311954 steps=  804 RMS= 0.77006E-03 Markov E=    -408.3514081     t=   614748.5
Qu     150214 E=     -395.4449268813 steps=  801 RMS= 0.85626E-03 Markov E=    -408.3514081     t=   614752.0
Qu     150215 E=     -405.1563650434 steps=  551 RMS= 0.99032E-03 Markov E=    -408.3514081     t=   614754.0
Qu     150216 E=     -408.3514115135 steps=  476 RMS= 0.87603E-03 Markov E=    -408.3514081     t=   614755.6
Qu     150217 E=     -408.3513438281 steps=  307 RMS= 0.99255E-03 Markov E=    -408.3514115     t=   614756.5
Qu     150218 E=     -408.3514116890 steps=  444 RMS= 0.98569E-03 Markov E=    -408.3513438     t=   614758.0
Qu     150219 E=     -405.8317463962 steps=  467 RMS= 0.86796E-03 Markov E=    -408.3514117     t=   614759.6
Qu     150220 E=     -405.8317411575 steps=  291 RMS= 0.80447E-03 Markov E=    -405.8317464     t=   614760.3
Qu     150221 E=     -404.7757555647 steps=  580 RMS= 0.69521E-03 Markov E=    -405.8317412     t=   614762.5
Qu     150222 E=     -402.7596263052 steps=  433 RMS= 0.67428E-03 Markov E=    -404.7757556     t=   614763.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150223  did not converge
Qu     150223 E=   557870.8496524348 steps= 7178 RMS= 0.31904E-02 Markov E=    -402.7596263     t=   614805.5
Qu     150224 E=     -406.9126690799 steps=  494 RMS= 0.85147E-03 Markov E=    -402.7596263     t=   614807.3
Qu     150225 E=     -406.9126798590 steps=  386 RMS= 0.64337E-03 Markov E=    -406.9126691     t=   614808.5
Qu     150226 E=     -406.9126612356 steps=  518 RMS= 0.88662E-03 Markov E=    -406.9126799     t=   614810.3
Qu     150227 E=     -406.9126596451 steps=  415 RMS= 0.85343E-03 Markov E=    -406.9126612     t=   614811.7
Qu     150228 E=     -406.9126873040 steps=  415 RMS= 0.84386E-03 Markov E=    -406.9126596     t=   614813.0
Qu     150229 E=     -406.9126809263 steps=  540 RMS= 0.96602E-03 Markov E=    -406.9126873     t=   614815.0
Qu     150230 E=     -406.9126607215 steps=  433 RMS= 0.84679E-03 Markov E=    -406.9126809     t=   614816.4
Qu     150231 E=     -410.8710655314 steps=  768 RMS= 0.84552E-03 Markov E=    -406.9126607     t=   614819.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150232  did not converge
Qu     150232 E=   557870.2481071408 steps= 5512 RMS= 0.18270E-01 Markov E=    -410.8710655     t=   614852.4
Qu     150233 E=     -402.5494765153 steps=  581 RMS= 0.95060E-03 Markov E=    -410.8710655     t=   614854.6
Qu     150234 E=     -389.4712813335 steps=  666 RMS= 0.97599E-03 Markov E=    -410.8710655     t=   614857.3
Qu     150235 E=     -399.0901706835 steps=  625 RMS= 0.96125E-03 Markov E=    -410.8710655     t=   614859.8
Qu     150236 E=     -410.7749184934 steps=  338 RMS= 0.90289E-03 Markov E=    -410.8710655     t=   614860.8
Qu     150237 E=     -410.7749135917 steps=  416 RMS= 0.99428E-03 Markov E=    -410.7749185     t=   614862.1
Qu     150238 E=     -402.5494894844 steps=  702 RMS= 0.85910E-03 Markov E=    -410.7749136     t=   614865.0
Qu     150239 E=     -394.8631355147 steps=  484 RMS= 0.80847E-03 Markov E=    -410.7749136     t=   614866.7
Qu     150240 E=     -392.2346742330 steps=  949 RMS= 0.98670E-03 Markov E=    -410.7749136     t=   614871.0
Qu     150241 E=     -396.6724625866 steps=  706 RMS= 0.71650E-03 Markov E=    -410.7749136     t=   614873.8
Qu     150242 E=     -410.7749181589 steps=  381 RMS= 0.91857E-03 Markov E=    -410.7749136     t=   614875.0
Qu     150243 E=     -410.7750551120 steps=  629 RMS= 0.83864E-03 Markov E=    -410.7749182     t=   614877.4
Qu     150244 E=     2973.3442953878 steps=  903 RMS= 0.86089E-03 Markov E=    -410.7750551     t=   614881.5
Qu     150245 E=     -397.2354287644 steps=  888 RMS= 0.75477E-03 Markov E=    -410.7750551     t=   614885.4
Qu     150246 E=     -410.8022162927 steps=  759 RMS= 0.45636E-03 Markov E=    -410.7750551     t=   614888.6
Qu     150247 E=     2976.9218394133 steps=  660 RMS= 0.68148E-03 Markov E=    -410.8022163     t=   614891.2
Qu     150248 E=     -380.2156561000 steps=  914 RMS= 0.91478E-03 Markov E=    -410.8022163     t=   614895.1
Qu     150249 E=     -406.9126859740 steps=  458 RMS= 0.87145E-03 Markov E=    -410.8022163     t=   614896.6
Qu     150250 E=     -410.7749076698 steps=  328 RMS= 0.95022E-03 Markov E=    -410.8022163     t=   614897.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     150251 E=     -394.3502993384 steps=  725 RMS= 0.81315E-03 Markov E=    -410.7749077     t=   614900.5
Qu     150252 E=     -406.9126621374 steps=  448 RMS= 0.93036E-03 Markov E=    -410.7749077     t=   614902.0
Qu     150253 E=     -406.9126805184 steps=  446 RMS= 0.87946E-03 Markov E=    -410.7749077     t=   614903.4
Qu     150254 E=     -406.9127471590 steps=  519 RMS= 0.92918E-03 Markov E=    -410.7749077     t=   614905.3
Qu     150255 E=     -402.6230159751 steps=  451 RMS= 0.90319E-03 Markov E=    -410.7749077     t=   614906.8
Qu     150256 E=     -406.9126820548 steps=  513 RMS= 0.76189E-03 Markov E=    -410.7749077     t=   614908.6
Qu     150257 E=     -406.9125710992 steps=  304 RMS= 0.97409E-03 Markov E=    -406.9126821     t=   614909.4
Qu     150258 E=     -406.9126900919 steps=  496 RMS= 0.97769E-03 Markov E=    -406.9125711     t=   614911.2
Qu     150259 E=     -391.6340384685 steps=  569 RMS= 0.75541E-03 Markov E=    -406.9126901     t=   614913.3
Qu     150260 E=     -410.7749072928 steps=  558 RMS= 0.97120E-03 Markov E=    -406.9126901     t=   614915.4
Qu     150261 E=     -406.9126739841 steps=  425 RMS= 0.99400E-03 Markov E=    -410.7749073     t=   614916.7
Qu     150262 E=     -410.7749199875 steps=  311 RMS= 0.96439E-03 Markov E=    -410.7749073     t=   614917.6
Qu     150263 E=     -410.7749232426 steps=  391 RMS= 0.88948E-03 Markov E=    -410.7749200     t=   614918.8
Qu     150264 E=     1175.9859314547 steps=  719 RMS= 0.90680E-03 Markov E=    -410.7749232     t=   614921.7
Qu     150265 E=     -380.3463685040 steps=  846 RMS= 0.76360E-03 Markov E=    -410.7749232     t=   614925.4
Qu     150266 E=     -405.0134576793 steps=  851 RMS= 0.95302E-03 Markov E=    -410.7749232     t=   614929.2
Qu     150267 E=     -410.7748975223 steps=  321 RMS= 0.95657E-03 Markov E=    -410.7749232     t=   614930.1
Qu     150268 E=     -386.3827921924 steps=  537 RMS= 0.76030E-03 Markov E=    -410.7748975     t=   614932.0
Qu     150269 E=   147606.9117581098 steps= 4098 RMS= 0.77496E-03 Markov E=    -410.7748975     t=   614954.8
Qu     150270 E=     -397.4270849029 steps=  460 RMS= 0.73763E-03 Markov E=    -410.7748975     t=   614956.4
Qu     150271 E=     -403.5361279882 steps=  475 RMS= 0.93320E-03 Markov E=    -410.7748975     t=   614958.0
Qu     150272 E=     -406.9116488710 steps=  612 RMS= 0.94306E-03 Markov E=    -410.7748975     t=   614960.4
Qu     150273 E=     -410.7749275704 steps=  366 RMS= 0.72223E-03 Markov E=    -410.7748975     t=   614961.5
Qu     150274 E=     -407.3925612068 steps=  473 RMS= 0.94978E-03 Markov E=    -410.7749276     t=   614963.1
Qu     150275 E=     -409.6451980696 steps=  510 RMS= 0.78429E-03 Markov E=    -410.7749276     t=   614964.9
Qu     150276 E=     -410.7749130818 steps=  404 RMS= 0.86612E-03 Markov E=    -410.7749276     t=   614966.2
Qu     150277 E=     -402.7736488005 steps=  684 RMS= 0.93828E-03 Markov E=    -410.7749131     t=   614968.9
Qu     150278 E=     -410.7749177632 steps=  368 RMS= 0.87837E-03 Markov E=    -410.7749131     t=   614970.0
Qu     150279 E=     -396.4685778596 steps=  710 RMS= 0.80876E-03 Markov E=    -410.7749178     t=   614973.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150280  did not converge
Qu     150280 E=  1644859.6603611290 steps= 8983 RMS= 0.22917     Markov E=    -410.7749178     t=   615025.0
Qu     150281 E=     -399.0941905508 steps=  574 RMS= 0.91421E-03 Markov E=    -410.7749178     t=   615027.1
Qu     150282 E=     -406.9126798614 steps=  732 RMS= 0.73412E-03 Markov E=    -410.7749178     t=   615030.2
Qu     150283 E=     -406.9764630930 steps=  644 RMS= 0.92545E-03 Markov E=    -410.7749178     t=   615032.8
Qu     150284 E=     -394.5117424639 steps=  666 RMS= 0.99434E-03 Markov E=    -410.7749178     t=   615035.5
Qu     150285 E=     -406.9126449828 steps=  562 RMS= 0.97511E-03 Markov E=    -410.7749178     t=   615037.6
Qu     150286 E=     -396.6724205100 steps=  618 RMS= 0.88225E-03 Markov E=    -410.7749178     t=   615040.0
Qu     150287 E=     2973.5826215867 steps=  673 RMS= 0.97436E-03 Markov E=    -410.7749178     t=   615042.8
Qu     150288 E=     -406.9126769719 steps=  468 RMS= 0.75879E-03 Markov E=    -410.7749178     t=   615044.4
WARNING - Quench  150289  did not converge
Qu     150289 E=   971906.2877714096 steps=10000 RMS= 0.54411     Markov E=    -406.9126770     t=   615101.8
Qu     150290 E=     -406.9129619675 steps=  658 RMS= 0.70229E-03 Markov E=    -406.9126770     t=   615104.4
Qu     150291 E=     -406.9126828554 steps=  512 RMS= 0.97451E-03 Markov E=    -406.9129620     t=   615106.2
Qu     150292 E=     -406.4786146812 steps=  897 RMS= 0.85123E-03 Markov E=    -406.9126829     t=   615110.2
Qu     150293 E=     -406.9126540159 steps=  393 RMS= 0.97419E-03 Markov E=    -406.4786147     t=   615111.4
Qu     150294 E=     -406.9126726304 steps=  394 RMS= 0.97979E-03 Markov E=    -406.9126540     t=   615112.6
WARNING - Quench  150295  did not converge
Qu     150295 E=  1454348.8743288320 steps=10000 RMS=  1.5895     Markov E=    -406.9126726     t=   615169.2
Qu     150296 E=     -381.6347216015 steps=  753 RMS= 0.88168E-03 Markov E=    -406.9126726     t=   615172.4
Qu     150297 E=     -406.9126281922 steps=  317 RMS= 0.97927E-03 Markov E=    -406.9126726     t=   615173.3
Qu     150298 E=     -396.4558252904 steps=  575 RMS= 0.68995E-03 Markov E=    -406.9126282     t=   615175.5
Qu     150299 E=     -406.9126819596 steps=  596 RMS= 0.79560E-03 Markov E=    -406.9126282     t=   615177.8
Qu     150300 E=     -406.9126653224 steps=  504 RMS= 0.96862E-03 Markov E=    -406.9126820     t=   615179.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     150301 E=     -395.8255027597 steps=  480 RMS= 0.80744E-03 Markov E=    -406.9126653     t=   615181.3
Qu     150302 E=     -410.7750223326 steps=  608 RMS= 0.83593E-03 Markov E=    -406.9126653     t=   615183.7
Qu     150303 E=     -409.6451990809 steps=  454 RMS= 0.68004E-03 Markov E=    -410.7750223     t=   615185.2
Qu     150304 E=     -401.9010609371 steps=  454 RMS= 0.99157E-03 Markov E=    -410.7750223     t=   615186.7
Qu     150305 E=     -394.8685344645 steps= 1022 RMS= 0.99026E-03 Markov E=    -410.7750223     t=   615191.5
Qu     150306 E=     -406.9126962033 steps=  818 RMS= 0.89784E-03 Markov E=    -410.7750223     t=   615195.1
Qu     150307 E=     -399.0955525385 steps=  663 RMS= 0.63071E-03 Markov E=    -410.7750223     t=   615197.9
Qu     150308 E=     -388.1134193262 steps=  665 RMS= 0.80943E-03 Markov E=    -410.7750223     t=   615200.6
Qu     150309 E=     -406.8288247454 steps=  938 RMS= 0.96045E-03 Markov E=    -410.7750223     t=   615204.8
Qu     150310 E=     -406.9126995739 steps=  518 RMS= 0.96189E-03 Markov E=    -410.7750223     t=   615206.6
Qu     150311 E=     -410.7749341796 steps=  383 RMS= 0.89382E-03 Markov E=    -410.7750223     t=   615207.8
Qu     150312 E=     -402.5495095838 steps=  520 RMS= 0.75324E-03 Markov E=    -410.7749342     t=   615209.7
Qu     150313 E=     -409.1609757014 steps=  379 RMS= 0.62793E-03 Markov E=    -410.7749342     t=   615210.9
Qu     150314 E=     -398.6798532307 steps=  672 RMS= 0.77217E-03 Markov E=    -410.7749342     t=   615213.6
Qu     150315 E=     -388.9997797097 steps=  906 RMS= 0.78678E-03 Markov E=    -410.7749342     t=   615217.7
Qu     150316 E=     2932.1598891128 steps=  852 RMS= 0.84732E-03 Markov E=    -410.7749342     t=   615221.4
Qu     150317 E=     -410.7748951507 steps=  321 RMS= 0.91205E-03 Markov E=    -410.7749342     t=   615222.3
Qu     150318 E=     -406.9126439751 steps=  487 RMS= 0.96129E-03 Markov E=    -410.7748952     t=   615224.0
Qu     150319 E=     -410.7749050695 steps=  330 RMS= 0.72201E-03 Markov E=    -410.7748952     t=   615224.9
Qu     150320 E=     -406.9126834767 steps=  420 RMS= 0.89900E-03 Markov E=    -410.7749051     t=   615226.3
Qu     150321 E=     -406.9126356896 steps=  478 RMS= 0.95042E-03 Markov E=    -410.7749051     t=   615227.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150322  did not converge
Qu     150322 E=   414864.8594211121 steps= 7459 RMS= 0.23218E-02 Markov E=    -410.7749051     t=   615271.4
Qu     150323 E=     -399.0901846053 steps=  473 RMS= 0.84132E-03 Markov E=    -410.7749051     t=   615273.0
Qu     150324 E=     -391.0004592711 steps=  677 RMS= 0.86122E-03 Markov E=    -410.7749051     t=   615275.6
Qu     150325 E=     -399.0904187547 steps=  407 RMS= 0.85776E-03 Markov E=    -410.7749051     t=   615276.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150326  did not converge
Qu     150326 E=   550469.0289885028 steps= 7666 RMS= 0.18456E-01 Markov E=    -410.7749051     t=   615320.4
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu     150327 E=     -406.9126910985 steps=  442 RMS= 0.90442E-03 Markov E=    -410.7749051     t=   615321.9
Qu     150328 E=     -397.2346879393 steps=  623 RMS= 0.91992E-03 Markov E=    -410.7749051     t=   615324.3
Qu     150329 E=     -406.9126902125 steps=  407 RMS= 0.85823E-03 Markov E=    -410.7749051     t=   615325.6
Qu     150330 E=     -383.3958204091 steps=  686 RMS= 0.88769E-03 Markov E=    -410.7749051     t=   615328.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150331  did not converge
Qu     150331 E=     3026.2536150911 steps=   91 RMS=  19436.     Markov E=    -410.7749051     t=   615329.1
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     150332 E=     -410.4261190235 steps=  368 RMS= 0.94167E-03 Markov E=    -410.7749051     t=   615330.2
Qu     150333 E=     -410.4261382248 steps=  451 RMS= 0.91059E-03 Markov E=    -410.4261190     t=   615331.7
Qu     150334 E=     -388.8385834811 steps=  784 RMS= 0.93541E-03 Markov E=    -410.4261382     t=   615335.1
Qu     150335 E=     -395.1040970445 steps=  535 RMS= 0.98668E-03 Markov E=    -410.4261382     t=   615337.1
Qu     150336 E=     -406.4387124829 steps=  463 RMS= 0.84049E-03 Markov E=    -410.4261382     t=   615338.6
Qu     150337 E=     -406.4468763611 steps=  642 RMS= 0.95011E-03 Markov E=    -406.4387125     t=   615341.1
Qu     150338 E=     -406.9500685055 steps=  574 RMS= 0.92395E-03 Markov E=    -406.4468764     t=   615343.3
Qu     150339 E=     -406.9500769696 steps=  452 RMS= 0.96449E-03 Markov E=    -406.9500685     t=   615344.8
Qu     150340 E=     -396.9740781219 steps=  439 RMS= 0.85207E-03 Markov E=    -406.9500770     t=   615346.3
Qu     150341 E=     -384.2501193762 steps=  664 RMS= 0.92357E-03 Markov E=    -406.9500770     t=   615349.0
Qu     150342 E=     -396.5029527477 steps=  852 RMS= 0.73567E-03 Markov E=    -406.9500770     t=   615352.7
Qu     150343 E=     -402.5495009706 steps=  586 RMS= 0.91454E-03 Markov E=    -406.9500770     t=   615354.9
Qu     150344 E=     -406.9500495587 steps=  372 RMS= 0.92308E-03 Markov E=    -406.9500770     t=   615356.1
Qu     150345 E=     -403.3902322037 steps=  475 RMS= 0.87818E-03 Markov E=    -406.9500496     t=   615357.7
Qu     150346 E=     -406.9126884129 steps= 1140 RMS= 0.93660E-03 Markov E=    -406.9500496     t=   615362.9
Qu     150347 E=     -406.9248346439 steps=  786 RMS= 0.97873E-03 Markov E=    -406.9126884     t=   615366.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150348  did not converge
Qu     150348 E=     -383.2274190664 steps=  989 RMS= 0.21130E-01 Markov E=    -406.9248346     t=   615370.6
Qu     150349 E=     -410.7749065315 steps=  530 RMS= 0.78196E-03 Markov E=    -406.9248346     t=   615372.5
Qu     150350 E=     2970.3467911663 steps=  794 RMS= 0.94097E-03 Markov E=    -410.7749065     t=   615375.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     150351 E=     -410.7747519881 steps=  436 RMS= 0.96889E-03 Markov E=    -410.7749065     t=   615377.3
Qu     150352 E=     -385.0711753557 steps=  729 RMS= 0.85096E-03 Markov E=    -410.7747520     t=   615380.4
Qu     150353 E=     -403.6169774771 steps=  540 RMS= 0.96895E-03 Markov E=    -410.7747520     t=   615382.4
Qu     150354 E=     -387.7091956028 steps=  804 RMS= 0.86271E-03 Markov E=    -410.7747520     t=   615385.8
Qu     150355 E=     -410.7749052052 steps=  344 RMS= 0.80858E-03 Markov E=    -410.7747520     t=   615386.8
Qu     150356 E=     -394.3887910022 steps=  754 RMS= 0.90634E-03 Markov E=    -410.7749052     t=   615389.9
Qu     150357 E=     -398.2818209425 steps=  705 RMS= 0.88881E-03 Markov E=    -410.7749052     t=   615392.8
Qu     150358 E=     -385.5999792594 steps=  673 RMS= 0.78696E-03 Markov E=    -410.7749052     t=   615395.5
Qu     150359 E=     -406.9126836467 steps=  570 RMS= 0.96528E-03 Markov E=    -410.7749052     t=   615397.6
Qu     150360 E=     -406.9656211279 steps=  775 RMS= 0.98574E-03 Markov E=    -410.7749052     t=   615400.9
Qu     150361 E=     -400.3621469489 steps=  792 RMS= 0.82827E-03 Markov E=    -410.7749052     t=   615404.3
Qu     150362 E=     -399.0901656061 steps=  464 RMS= 0.85359E-03 Markov E=    -410.7749052     t=   615405.9
Qu     150363 E=     -410.7749236299 steps=  359 RMS= 0.96177E-03 Markov E=    -410.7749052     t=   615407.0
Qu     150364 E=     -410.7748982170 steps=  346 RMS= 0.83497E-03 Markov E=    -410.7749236     t=   615408.0
Qu     150365 E=     -406.9126866651 steps=  480 RMS= 0.90088E-03 Markov E=    -410.7748982     t=   615409.7
Qu     150366 E=     -406.9125839707 steps=  734 RMS= 0.93120E-03 Markov E=    -410.7748982     t=   615412.7
Qu     150367 E=     -407.8212291480 steps=  447 RMS= 0.96920E-03 Markov E=    -410.7748982     t=   615414.2
Qu     150368 E=     -402.5495052665 steps=  727 RMS= 0.61329E-03 Markov E=    -410.7748982     t=   615417.3
Qu     150369 E=     -399.0941285966 steps=  475 RMS= 0.89647E-03 Markov E=    -410.7748982     t=   615418.9
Qu     150370 E=     -411.3729904925 steps=  492 RMS= 0.75129E-03 Markov E=    -410.7748982     t=   615420.6
Qu     150371 E=     -411.3729675665 steps=  400 RMS= 0.82344E-03 Markov E=    -411.3729905     t=   615421.8
Qu     150372 E=     -411.3729536400 steps=  373 RMS= 0.89044E-03 Markov E=    -411.3729676     t=   615423.0
Qu     150373 E=     3313.4236482040 steps=  787 RMS= 0.95697E-03 Markov E=    -411.3729536     t=   615426.4
Qu     150374 E=     -400.4860500376 steps=  477 RMS= 0.80474E-03 Markov E=    -411.3729536     t=   615428.1
Qu     150375 E=     -411.3729846889 steps=  417 RMS= 0.79581E-03 Markov E=    -411.3729536     t=   615429.4
Qu     150376 E=     -387.2950670287 steps=  503 RMS= 0.63282E-03 Markov E=    -411.3729847     t=   615431.2
Qu     150377 E=     -411.3729686774 steps=  349 RMS= 0.99710E-03 Markov E=    -411.3729847     t=   615432.2
Qu     150378 E=     -406.5828642281 steps=  385 RMS= 0.76940E-03 Markov E=    -411.3729687     t=   615433.4
Qu     150379 E=     -394.1093065463 steps=  681 RMS= 0.99170E-03 Markov E=    -411.3729687     t=   615436.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150380  did not converge
Qu     150380 E=     3200.1977947617 steps=   72 RMS=  18838.     Markov E=    -411.3729687     t=   615436.8
TRP   2 in SEG  1 has failed the amide bond check with angle63.096 IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     150381 E=     -401.5096030511 steps=  496 RMS= 0.96891E-03 Markov E=    -411.3729687     t=   615438.6
Qu     150382 E=     -406.5828431847 steps=  440 RMS= 0.99768E-03 Markov E=    -411.3729687     t=   615440.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150383  did not converge
Qu     150383 E=   165138.5036890707 steps= 3905 RMS= 0.38082E-02 Markov E=    -411.3729687     t=   615461.7
Qu     150384 E=     -406.5828771100 steps=  490 RMS= 0.99740E-03 Markov E=    -411.3729687     t=   615463.4
Qu     150385 E=     -403.7035210767 steps=  569 RMS= 0.84895E-03 Markov E=    -411.3729687     t=   615465.6
WARNING - Quench  150386  did not converge
Qu     150386 E=  1644851.5866410530 steps=10000 RMS= 0.43556     Markov E=    -411.3729687     t=   615522.3
Qu     150387 E=     -406.5828547398 steps=  445 RMS= 0.95020E-03 Markov E=    -411.3729687     t=   615523.8
Qu     150388 E=     -394.8630984070 steps=  570 RMS= 0.85386E-03 Markov E=    -411.3729687     t=   615525.9
Qu     150389 E=     -411.3729657812 steps=  375 RMS= 0.94360E-03 Markov E=    -411.3729687     t=   615527.1
Qu     150390 E=     -393.1715833511 steps=  624 RMS= 0.92328E-03 Markov E=    -411.3729658     t=   615529.5
Qu     150391 E=     -400.2937579015 steps=  478 RMS= 0.97259E-03 Markov E=    -411.3729658     t=   615531.1
Qu     150392 E=     -406.5828848905 steps=  488 RMS= 0.54172E-03 Markov E=    -411.3729658     t=   615532.8
Qu     150393 E=     -411.3729485484 steps=  300 RMS= 0.97677E-03 Markov E=    -411.3729658     t=   615533.6
Qu     150394 E=     -406.5828449923 steps=  434 RMS= 0.95038E-03 Markov E=    -411.3729485     t=   615535.0
Qu     150395 E=     -411.3729798072 steps=  383 RMS= 0.95232E-03 Markov E=    -411.3729485     t=   615536.2
Qu     150396 E=     -410.7749341076 steps=  405 RMS= 0.75795E-03 Markov E=    -411.3729798     t=   615537.4
Qu     150397 E=     -406.9126939622 steps=  441 RMS= 0.77456E-03 Markov E=    -410.7749341     t=   615538.9
Qu     150398 E=     -410.7699160726 steps=  746 RMS= 0.97935E-03 Markov E=    -410.7749341     t=   615541.9
Qu     150399 E=     -394.7745044875 steps=  455 RMS= 0.87258E-03 Markov E=    -410.7699161     t=   615543.4
Qu     150400 E=     -393.7281671455 steps=  446 RMS= 0.99408E-03 Markov E=    -410.7699161     t=   615544.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     150401 E=     -397.4270883450 steps=  449 RMS= 0.92243E-03 Markov E=    -410.7699161     t=   615546.4
Qu     150402 E=     -406.9126371598 steps=  425 RMS= 0.83532E-03 Markov E=    -410.7699161     t=   615547.8
Qu     150403 E=     -402.6230774826 steps=  548 RMS= 0.78299E-03 Markov E=    -410.7699161     t=   615549.8
Qu     150404 E=     -410.4261174137 steps=  387 RMS= 0.87100E-03 Markov E=    -410.7699161     t=   615551.0
Qu     150405 E=     -399.1993307479 steps=  583 RMS= 0.92629E-03 Markov E=    -410.4261174     t=   615553.1
Qu     150406 E=     -406.4768023539 steps=  670 RMS= 0.93451E-03 Markov E=    -410.4261174     t=   615555.9
Qu     150407 E=     -410.4261233478 steps=  331 RMS= 0.89303E-03 Markov E=    -410.4261174     t=   615556.8
Qu     150408 E=     -388.3695211149 steps=  650 RMS= 0.78431E-03 Markov E=    -410.4261233     t=   615559.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150409  did not converge
Qu     150409 E=   418580.2713363063 steps= 4853 RMS= 0.56775E-02 Markov E=    -410.4261233     t=   615586.9
Qu     150410 E=     -406.4390459966 steps=  674 RMS= 0.78666E-03 Markov E=    -410.4261233     t=   615589.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150411  did not converge
Qu     150411 E=   942167.7198563196 steps= 9573 RMS= 0.16927E-01 Markov E=    -410.4261233     t=   615645.3
Qu     150412 E=     -402.1411930382 steps=  850 RMS= 0.57342E-03 Markov E=    -410.4261233     t=   615649.0
Qu     150413 E=     -410.4261015575 steps=  350 RMS= 0.94939E-03 Markov E=    -410.4261233     t=   615650.1
Qu     150414 E=     2137.3757078683 steps=  596 RMS= 0.94277E-03 Markov E=    -410.4261016     t=   615652.3
Qu     150415 E=     -395.1775036464 steps=  458 RMS= 0.99280E-03 Markov E=    -410.4261016     t=   615653.9
Qu     150416 E=     -406.5410723348 steps=  574 RMS= 0.91209E-03 Markov E=    -410.4261016     t=   615656.0
Qu     150417 E=     -389.7326453546 steps=  924 RMS= 0.83136E-03 Markov E=    -410.4261016     t=   615660.1
Qu     150418 E=     -410.4261207857 steps=  409 RMS= 0.93850E-03 Markov E=    -410.4261016     t=   615661.4
Qu     150419 E=     2107.6361265640 steps=  653 RMS= 0.98081E-03 Markov E=    -410.4261208     t=   615664.0
Qu     150420 E=     -407.4902070765 steps=  407 RMS= 0.96847E-03 Markov E=    -410.4261208     t=   615665.3
Qu     150421 E=     -410.4260920511 steps=  356 RMS= 0.90292E-03 Markov E=    -410.4261208     t=   615666.3
Qu     150422 E=     -394.3174810440 steps=  811 RMS= 0.87369E-03 Markov E=    -410.4260921     t=   615669.9
Qu     150423 E=     -389.4181825438 steps=  580 RMS= 0.95967E-03 Markov E=    -410.4260921     t=   615672.1
Qu     150424 E=     -410.4261199670 steps=  367 RMS= 0.96966E-03 Markov E=    -410.4260921     t=   615673.1
Qu     150425 E=     -396.9706373719 steps=  708 RMS= 0.94055E-03 Markov E=    -410.4261200     t=   615676.1
Qu     150426 E=     -398.7959379675 steps=  530 RMS= 0.80274E-03 Markov E=    -410.4261200     t=   615678.0
Qu     150427 E=     -410.4261249999 steps=  503 RMS= 0.97555E-03 Markov E=    -410.4261200     t=   615679.8
Qu     150428 E=     -406.4387001592 steps=  470 RMS= 0.86171E-03 Markov E=    -410.4261250     t=   615681.4
Qu     150429 E=     -410.4261080396 steps=  330 RMS= 0.91356E-03 Markov E=    -410.4261250     t=   615682.3
Qu     150430 E=     -406.4386961063 steps=  562 RMS= 0.68185E-03 Markov E=    -410.4261080     t=   615684.4
Qu     150431 E=     -392.1206610306 steps=  639 RMS= 0.83657E-03 Markov E=    -410.4261080     t=   615686.8
Qu     150432 E=     -388.9832309017 steps=  529 RMS= 0.91621E-03 Markov E=    -410.4261080     t=   615688.7
Qu     150433 E=     -407.4902363786 steps=  633 RMS= 0.93719E-03 Markov E=    -410.4261080     t=   615691.2
Qu     150434 E=     -400.9517007277 steps=  626 RMS= 0.74475E-03 Markov E=    -407.4902364     t=   615693.6
Qu     150435 E=     -384.6073287384 steps=  686 RMS= 0.86722E-03 Markov E=    -407.4902364     t=   615696.4
Qu     150436 E=     -407.4902468493 steps=  516 RMS= 0.97211E-03 Markov E=    -407.4902364     t=   615698.2
Qu     150437 E=     -404.1423188191 steps=  390 RMS= 0.94408E-03 Markov E=    -407.4902468     t=   615699.4
Qu     150438 E=     -398.0729542943 steps=  529 RMS= 0.89693E-03 Markov E=    -404.1423188     t=   615701.3
Qu     150439 E=     -398.0729280473 steps=  443 RMS= 0.94869E-03 Markov E=    -398.0729543     t=   615702.7
Qu     150440 E=     -398.0729271835 steps=  464 RMS= 0.93081E-03 Markov E=    -398.0729280     t=   615704.2
Qu     150441 E=     -398.5700588936 steps=  409 RMS= 0.97846E-03 Markov E=    -398.0729272     t=   615705.5
Qu     150442 E=     -398.0728475686 steps=  391 RMS= 0.94152E-03 Markov E=    -398.5700589     t=   615706.7
Qu     150443 E=     -404.8069606044 steps=  797 RMS= 0.86344E-03 Markov E=    -398.5700589     t=   615710.1
Qu     150444 E=     -398.4442194267 steps=  699 RMS= 0.89353E-03 Markov E=    -404.8069606     t=   615712.8
Qu     150445 E=     -404.1423435783 steps=  441 RMS= 0.83456E-03 Markov E=    -404.8069606     t=   615714.2
Qu     150446 E=     -402.4271405152 steps= 1078 RMS= 0.95194E-03 Markov E=    -404.8069606     t=   615719.2
Qu     150447 E=     -397.3458825149 steps=  422 RMS= 0.84929E-03 Markov E=    -404.8069606     t=   615720.5
Qu     150448 E=     -400.9516812820 steps=  729 RMS= 0.84894E-03 Markov E=    -404.8069606     t=   615723.4
Qu     150449 E=     -400.9516716932 steps=  450 RMS= 0.97365E-03 Markov E=    -400.9516813     t=   615724.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150450  did not converge
Qu     150450 E=   919930.1571961445 steps= 8989 RMS= 0.60990E-01 Markov E=    -400.9516717     t=   615773.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     150451 E=     -400.9334692890 steps=  550 RMS= 0.95452E-03 Markov E=    -400.9516717     t=   615775.9
Qu     150452 E=     -400.9471889939 steps=  690 RMS= 0.83802E-03 Markov E=    -400.9334693     t=   615778.7
Qu     150453 E=     -400.9334829290 steps=  408 RMS= 0.83751E-03 Markov E=    -400.9471890     t=   615780.0
Qu     150454 E=     -400.9338518815 steps=  655 RMS= 0.78145E-03 Markov E=    -400.9334829     t=   615782.6
Qu     150455 E=     -407.4902471435 steps=  493 RMS= 0.82966E-03 Markov E=    -400.9338519     t=   615784.3
Qu     150456 E=     -400.9535169940 steps=  732 RMS= 0.60446E-03 Markov E=    -407.4902471     t=   615787.2
Qu     150457 E=     -400.9516921627 steps=  458 RMS= 0.66293E-03 Markov E=    -407.4902471     t=   615788.7
Qu     150458 E=     -395.4629061348 steps=  875 RMS= 0.81789E-03 Markov E=    -407.4902471     t=   615792.4
Qu     150459 E=     -399.7585255893 steps=  505 RMS= 0.82760E-03 Markov E=    -407.4902471     t=   615794.2
Qu     150460 E=     -407.4902305586 steps=  345 RMS= 0.90560E-03 Markov E=    -407.4902471     t=   615795.1
Qu     150461 E=     -397.4916301380 steps=  587 RMS= 0.80478E-03 Markov E=    -407.4902306     t=   615797.3
Qu     150462 E=     -399.2943915720 steps=  691 RMS= 0.95027E-03 Markov E=    -407.4902306     t=   615800.1
Qu     150463 E=     -400.9516656034 steps=  437 RMS= 0.99849E-03 Markov E=    -407.4902306     t=   615801.5
Qu     150464 E=     -400.9516812893 steps=  465 RMS= 0.91598E-03 Markov E=    -407.4902306     t=   615803.0
Qu     150465 E=     -400.9515989100 steps=  391 RMS= 0.96264E-03 Markov E=    -407.4902306     t=   615804.2
Qu     150466 E=     -407.4902345446 steps=  455 RMS= 0.78406E-03 Markov E=    -407.4902306     t=   615805.7
Qu     150467 E=     -384.1264466691 steps=  732 RMS= 0.98804E-03 Markov E=    -407.4902345     t=   615808.7
Qu     150468 E=     -407.3809261646 steps=  816 RMS= 0.97440E-03 Markov E=    -407.4902345     t=   615812.0
Qu     150469 E=     -400.9518501542 steps=  838 RMS= 0.88974E-03 Markov E=    -407.3809262     t=   615815.6
Qu     150470 E=     -399.7585331153 steps=  470 RMS= 0.66216E-03 Markov E=    -407.3809262     t=   615817.1
Qu     150471 E=     -399.7585269667 steps=  440 RMS= 0.89523E-03 Markov E=    -407.3809262     t=   615818.5
Qu     150472 E=     -395.0777462838 steps=  720 RMS= 0.83147E-03 Markov E=    -407.3809262     t=   615821.4
Qu     150473 E=     -392.9974504345 steps=  519 RMS= 0.92085E-03 Markov E=    -407.3809262     t=   615823.3
Qu     150474 E=     -378.8016378935 steps=  542 RMS= 0.96904E-03 Markov E=    -407.3809262     t=   615825.2
Qu     150475 E=     -394.3918994636 steps=  752 RMS= 0.73684E-03 Markov E=    -407.3809262     t=   615828.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150476  did not converge
Qu     150476 E=     -392.5174964147 steps=  986 RMS= 0.53439E-01 Markov E=    -407.3809262     t=   615832.9
Qu     150477 E=     -393.2865673326 steps=  531 RMS= 0.95944E-03 Markov E=    -407.3809262     t=   615834.7
Qu     150478 E=     -388.8503950938 steps=  979 RMS= 0.94483E-03 Markov E=    -407.3809262     t=   615839.0
Qu     150479 E=     -400.9516640748 steps=  357 RMS= 0.99890E-03 Markov E=    -407.3809262     t=   615840.0
Qu     150480 E=     -407.4902485832 steps=  415 RMS= 0.93212E-03 Markov E=    -407.3809262     t=   615841.3
Qu     150481 E=     -378.1946316153 steps= 1034 RMS= 0.98057E-03 Markov E=    -407.4902486     t=   615845.8
Qu     150482 E=     -400.9334893103 steps=  462 RMS= 0.81435E-03 Markov E=    -407.4902486     t=   615847.3
Qu     150483 E=     -399.7585482381 steps=  604 RMS= 0.68512E-03 Markov E=    -407.4902486     t=   615849.6
Qu     150484 E=     -394.3187171411 steps=  407 RMS= 0.88500E-03 Markov E=    -407.4902486     t=   615850.8
Qu     150485 E=     -382.5305599463 steps=  521 RMS= 0.74089E-03 Markov E=    -407.4902486     t=   615852.6
Qu     150486 E=     -400.9516800675 steps=  643 RMS= 0.97679E-03 Markov E=    -407.4902486     t=   615855.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150487  did not converge
Qu     150487 E=   418577.7827790905 steps= 7710 RMS= 0.17144E-02 Markov E=    -407.4902486     t=   615898.0
Qu     150488 E=     -400.9516380372 steps=  356 RMS= 0.97485E-03 Markov E=    -407.4902486     t=   615899.0
Qu     150489 E=     -394.8966334932 steps=  717 RMS= 0.95888E-03 Markov E=    -407.4902486     t=   615901.9
WARNING - Quench  150490  did not converge
Qu     150490 E=   940252.7873358168 steps=10000 RMS=  2.6921     Markov E=    -407.4902486     t=   615957.6
Qu     150491 E=     -400.9516813056 steps=  675 RMS= 0.82279E-03 Markov E=    -407.4902486     t=   615960.3
Qu     150492 E=     -407.4902247470 steps=  393 RMS= 0.95554E-03 Markov E=    -407.4902486     t=   615961.5
Qu     150493 E=     -407.4902340725 steps=  349 RMS= 0.89347E-03 Markov E=    -407.4902247     t=   615962.5
Qu     150494 E=     -383.8508923889 steps=  471 RMS= 0.97378E-03 Markov E=    -407.4902341     t=   615964.0
Qu     150495 E=     -400.9516756307 steps=  458 RMS= 0.80591E-03 Markov E=    -407.4902341     t=   615965.5
Qu     150496 E=     -387.4145267506 steps=  823 RMS= 0.83218E-03 Markov E=    -407.4902341     t=   615969.0
Qu     150497 E=     -406.7334691334 steps=  638 RMS= 0.94143E-03 Markov E=    -407.4902341     t=   615971.4
Qu     150498 E=     -399.4195826237 steps=  375 RMS= 0.90391E-03 Markov E=    -406.7334691     t=   615972.5
Qu     150499 E=     -399.1231250483 steps=  421 RMS= 0.95383E-03 Markov E=    -406.7334691     t=   615973.8
Qu     150500 E=     -399.8059048987 steps=  468 RMS= 0.99984E-03 Markov E=    -406.7334691     t=   615975.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     150501 E=     -399.1231266914 steps=  401 RMS= 0.94865E-03 Markov E=    -406.7334691     t=   615976.6
Qu     150502 E=     2094.5810226129 steps=  760 RMS= 0.95535E-03 Markov E=    -406.7334691     t=   615979.8
Qu     150503 E=     -404.2302561903 steps=  376 RMS= 0.94070E-03 Markov E=    -406.7334691     t=   615980.9
Qu     150504 E=     -381.3163713106 steps=  495 RMS= 0.95978E-03 Markov E=    -406.7334691     t=   615982.6
Qu     150505 E=     -399.8058851911 steps=  437 RMS= 0.87770E-03 Markov E=    -406.7334691     t=   615984.0
Qu     150506 E=     -406.7310155129 steps=  632 RMS= 0.92026E-03 Markov E=    -406.7334691     t=   615986.4
Qu     150507 E=     -400.8372206334 steps=  387 RMS= 0.91603E-03 Markov E=    -406.7310155     t=   615987.5
Qu     150508 E=     2089.4487113847 steps=  484 RMS= 0.94496E-03 Markov E=    -406.7310155     t=   615989.2
Qu     150509 E=     -400.8224496590 steps=  746 RMS= 0.92738E-03 Markov E=    -406.7310155     t=   615992.2
Qu     150510 E=     -399.8067005091 steps=  810 RMS= 0.67415E-03 Markov E=    -406.7310155     t=   615995.5
WARNING - Quench  150511  did not converge
Qu     150511 E=  1689946.3495323780 steps=10000 RMS= 0.34075     Markov E=    -406.7310155     t=   616050.8
Qu     150512 E=     -377.6161966378 steps=  722 RMS= 0.75209E-03 Markov E=    -406.7310155     t=   616053.4
Qu     150513 E=     -399.8058955334 steps=  473 RMS= 0.87216E-03 Markov E=    -406.7310155     t=   616055.0
Qu     150514 E=     -400.3850726209 steps=  709 RMS= 0.72215E-03 Markov E=    -406.7310155     t=   616057.8
Qu     150515 E=     -400.3850498459 steps=  438 RMS= 0.99491E-03 Markov E=    -406.7310155     t=   616059.2
Qu     150516 E=     -390.8828603050 steps=  957 RMS= 0.67480E-03 Markov E=    -406.7310155     t=   616063.4
Qu     150517 E=     2085.9249432851 steps=  553 RMS= 0.91804E-03 Markov E=    -406.7310155     t=   616065.4
Qu     150518 E=     -397.2232820649 steps=  541 RMS= 0.71847E-03 Markov E=    -406.7310155     t=   616067.4
Qu     150519 E=     -406.7310305117 steps=  661 RMS= 0.73408E-03 Markov E=    -406.7310155     t=   616069.9
Qu     150520 E=     -392.1502816651 steps=  592 RMS= 0.95042E-03 Markov E=    -406.7310305     t=   616072.1
Qu     150521 E=     -396.1007949275 steps=  484 RMS= 0.96613E-03 Markov E=    -406.7310305     t=   616073.8
Qu     150522 E=     -399.1231061378 steps=  324 RMS= 0.92425E-03 Markov E=    -406.7310305     t=   616074.7
WARNING - Quench  150523  did not converge
Qu     150523 E=   389040.9606005551 steps=10000 RMS= 0.32280     Markov E=    -406.7310305     t=   616130.2
Qu     150524 E=     -396.2060840131 steps=  402 RMS= 0.89507E-03 Markov E=    -406.7310305     t=   616131.4
Qu     150525 E=     -406.7310180418 steps=  472 RMS= 0.95435E-03 Markov E=    -406.7310305     t=   616133.0
Qu     150526 E=     -391.3142791790 steps=  758 RMS= 0.80926E-03 Markov E=    -406.7310180     t=   616136.1
Qu     150527 E=     -399.1231200889 steps=  423 RMS= 0.76089E-03 Markov E=    -406.7310180     t=   616137.4
Qu     150528 E=     -394.8485375126 steps=  752 RMS= 0.81926E-03 Markov E=    -406.7310180     t=   616140.5
Qu     150529 E=     -394.5272854888 steps=  600 RMS= 0.80708E-03 Markov E=    -406.7310180     t=   616142.8
Qu     150530 E=     2101.0349063839 steps=  541 RMS= 0.86282E-03 Markov E=    -406.7310180     t=   616144.7
Qu     150531 E=     -383.1991570814 steps=  732 RMS= 0.81267E-03 Markov E=    -406.7310180     t=   616147.7
Qu     150532 E=     -406.7310114361 steps=  347 RMS= 0.94479E-03 Markov E=    -406.7310180     t=   616148.6
Qu     150533 E=     -406.7309931170 steps=  390 RMS= 0.91479E-03 Markov E=    -406.7310114     t=   616149.8
Qu     150534 E=     -394.4835185627 steps=  739 RMS= 0.94291E-03 Markov E=    -406.7309931     t=   616152.9
Qu     150535 E=     -406.7310241085 steps=  328 RMS= 0.75763E-03 Markov E=    -406.7309931     t=   616153.8
Qu     150536 E=   147669.0869246150 steps= 4628 RMS= 0.63580E-03 Markov E=    -406.7310241     t=   616178.9
Qu     150537 E=     -407.9664872564 steps=  690 RMS= 0.99270E-03 Markov E=    -406.7310241     t=   616181.6
Qu     150538 E=     -395.2783528728 steps=  776 RMS= 0.96727E-03 Markov E=    -407.9664873     t=   616184.9
Qu     150539 E=     -406.7310114874 steps=  311 RMS= 0.90268E-03 Markov E=    -407.9664873     t=   616185.7
Qu     150540 E=     -399.8058740581 steps=  709 RMS= 0.68041E-03 Markov E=    -406.7310115     t=   616188.6
Qu     150541 E=     -396.2369452165 steps=  696 RMS= 0.85592E-03 Markov E=    -406.7310115     t=   616191.3
Qu     150542 E=     -409.1341322056 steps=  480 RMS= 0.83175E-03 Markov E=    -406.7310115     t=   616193.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150543  did not converge
Qu     150543 E=   407372.3300760880 steps= 8237 RMS= 0.46651E-02 Markov E=    -409.1341322     t=   616238.9
Qu     150544 E=     -405.1453303871 steps=  545 RMS= 0.83733E-03 Markov E=    -409.1341322     t=   616240.8
Qu     150545 E=     -398.5210764556 steps=  748 RMS= 0.91324E-03 Markov E=    -409.1341322     t=   616243.9
Qu     150546 E=     -372.4756910257 steps=  604 RMS= 0.94061E-03 Markov E=    -409.1341322     t=   616246.2
Qu     150547 E=     -404.4869052275 steps=  714 RMS= 0.84788E-03 Markov E=    -409.1341322     t=   616249.0
Qu     150548 E=     -409.1341482840 steps=  441 RMS= 0.86873E-03 Markov E=    -409.1341322     t=   616250.5
Qu     150549 E=     -391.5578160006 steps=  826 RMS= 0.70544E-03 Markov E=    -409.1341483     t=   616253.8
Qu     150550 E=     -403.4441506811 steps=  476 RMS= 0.81362E-03 Markov E=    -409.1341483     t=   616255.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     150551 E=     -409.1341422453 steps=  316 RMS= 0.80273E-03 Markov E=    -409.1341483     t=   616256.2
Qu     150552 E=     -396.3615969169 steps=  691 RMS= 0.81194E-03 Markov E=    -409.1341422     t=   616259.0
Qu     150553 E=     -401.4328047288 steps=  387 RMS= 0.77448E-03 Markov E=    -409.1341422     t=   616260.1
Qu     150554 E=     -409.1342011740 steps=  915 RMS= 0.96159E-03 Markov E=    -409.1341422     t=   616264.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150555  did not converge
Qu     150555 E=   912837.0489550136 steps= 8432 RMS= 0.73289E-01 Markov E=    -409.1342012     t=   616310.7
Qu     150556 E=     -398.0548047630 steps=  403 RMS= 0.73190E-03 Markov E=    -409.1342012     t=   616312.0
Qu     150557 E=     -386.1180110227 steps=  830 RMS= 0.56613E-03 Markov E=    -409.1342012     t=   616315.5
Qu     150558 E=     -409.1341265930 steps=  366 RMS= 0.97232E-03 Markov E=    -409.1342012     t=   616316.6
Qu     150559 E=     -391.6089723877 steps=  725 RMS= 0.72647E-03 Markov E=    -409.1341266     t=   616319.5
Qu     150560 E=     -405.1453228774 steps=  655 RMS= 0.83345E-03 Markov E=    -409.1341266     t=   616322.1
Qu     150561 E=     -398.1968602462 steps=  585 RMS= 0.98942E-03 Markov E=    -409.1341266     t=   616324.3
Qu     150562 E=     -394.0652778627 steps=  568 RMS= 0.82803E-03 Markov E=    -409.1341266     t=   616326.4
Qu     150563 E=     -394.4618530784 steps=  638 RMS= 0.90400E-03 Markov E=    -409.1341266     t=   616328.8
Qu     150564 E=     -404.4869213185 steps=  696 RMS= 0.85260E-03 Markov E=    -409.1341266     t=   616331.6
Qu     150565 E=     -409.1341160185 steps=  321 RMS= 0.83839E-03 Markov E=    -409.1341266     t=   616332.4
Qu     150566 E=     -409.1341412909 steps=  500 RMS= 0.99201E-03 Markov E=    -409.1341160     t=   616334.2
Qu     150567 E=     -393.1170774742 steps=  537 RMS= 0.90623E-03 Markov E=    -409.1341413     t=   616336.1
Qu     150568 E=     -409.1341250484 steps=  560 RMS= 0.97653E-03 Markov E=    -409.1341413     t=   616338.2
Qu     150569 E=     -404.4869456751 steps=  514 RMS= 0.82332E-03 Markov E=    -409.1341250     t=   616340.0
Qu     150570 E=     -397.2290559206 steps=  705 RMS= 0.94293E-03 Markov E=    -409.1341250     t=   616342.8
Qu     150571 E=     -395.3604306486 steps=  758 RMS= 0.73899E-03 Markov E=    -409.1341250     t=   616345.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150572  did not converge
Qu     150572 E=   557878.1574682647 steps= 6067 RMS= 0.73537E-01 Markov E=    -409.1341250     t=   616379.5
Qu     150573 E=     -393.7565685450 steps=  476 RMS= 0.92108E-03 Markov E=    -409.1341250     t=   616381.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150574  did not converge
Qu     150574 E=   414859.9774955215 steps= 5529 RMS= 0.18310E-02 Markov E=    -409.1341250     t=   616411.7
Qu     150575 E=     -399.1554796987 steps=  638 RMS= 0.88519E-03 Markov E=    -409.1341250     t=   616414.1
Qu     150576 E=     -399.4195544246 steps=  782 RMS= 0.90542E-03 Markov E=    -409.1341250     t=   616417.4
Qu     150577 E=     -401.4328018155 steps=  486 RMS= 0.88350E-03 Markov E=    -409.1341250     t=   616419.1
Qu     150578 E=     -396.5569914967 steps=  407 RMS= 0.93301E-03 Markov E=    -409.1341250     t=   616420.3
Qu     150579 E=     -404.4868512931 steps=  764 RMS= 0.84667E-03 Markov E=    -409.1341250     t=   616423.5
Qu     150580 E=     -404.4869361363 steps=  634 RMS= 0.84680E-03 Markov E=    -409.1341250     t=   616426.0
Qu     150581 E=     -404.4869464856 steps=  614 RMS= 0.83510E-03 Markov E=    -404.4869361     t=   616428.3
Qu     150582 E=     -405.1453323479 steps=  440 RMS= 0.96301E-03 Markov E=    -404.4869465     t=   616429.7
Qu     150583 E=     -405.1452686041 steps=  682 RMS= 0.90256E-03 Markov E=    -405.1453323     t=   616432.4
Qu     150584 E=     -405.1453474500 steps=  391 RMS= 0.97785E-03 Markov E=    -405.1452686     t=   616433.6
Qu     150585 E=     -405.1453066302 steps=  464 RMS= 0.98221E-03 Markov E=    -405.1453475     t=   616435.2
Qu     150586 E=     2916.6294199347 steps=  798 RMS= 0.87748E-03 Markov E=    -405.1453066     t=   616438.5
Qu     150587 E=     -393.9055603328 steps=  462 RMS= 0.72071E-03 Markov E=    -405.1453066     t=   616440.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150588  did not converge
Qu     150588 E=   407361.9037299154 steps= 5371 RMS= 0.33542E-01 Markov E=    -405.1453066     t=   616469.5
Qu     150589 E=     -409.0922435124 steps=  559 RMS= 0.95245E-03 Markov E=    -405.1453066     t=   616471.5
Qu     150590 E=     -409.0922001355 steps=  332 RMS= 0.93387E-03 Markov E=    -409.0922435     t=   616472.5
Qu     150591 E=     -409.0922240738 steps=  434 RMS= 0.94098E-03 Markov E=    -409.0922001     t=   616473.9
Qu     150592 E=     -404.4869505325 steps=  659 RMS= 0.83747E-03 Markov E=    -409.0922241     t=   616476.4
Qu     150593 E=     -404.4881252494 steps=  555 RMS= 0.99544E-03 Markov E=    -409.0922241     t=   616478.4
Qu     150594 E=     -409.0922391345 steps=  359 RMS= 0.54406E-03 Markov E=    -409.0922241     t=   616479.5
Qu     150595 E=     -405.1453267045 steps=  670 RMS= 0.95656E-03 Markov E=    -409.0922391     t=   616482.1
Qu     150596 E=     -392.7267726059 steps=  562 RMS= 0.98424E-03 Markov E=    -409.0922391     t=   616484.2
Qu     150597 E=     -409.0922265350 steps=  336 RMS= 0.78634E-03 Markov E=    -409.0922391     t=   616485.1
Qu     150598 E=     -399.4195348167 steps=  342 RMS= 0.99358E-03 Markov E=    -409.0922265     t=   616486.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150599  did not converge
Qu     150599 E=   407366.6075211716 steps= 5775 RMS= 0.60950E-02 Markov E=    -409.0922265     t=   616517.8
Qu     150600 E=     -396.9211678877 steps=  669 RMS= 0.76351E-03 Markov E=    -409.0922265     t=   616520.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     150601 E=     -409.0922317339 steps=  386 RMS= 0.88469E-03 Markov E=    -409.0922265     t=   616521.6
Qu     150602 E=     -409.0922340171 steps=  456 RMS= 0.96607E-03 Markov E=    -409.0922317     t=   616523.1
Qu     150603 E=     -396.5570002081 steps=  492 RMS= 0.80981E-03 Markov E=    -409.0922340     t=   616524.8
Qu     150604 E=     -388.8439625963 steps=  539 RMS= 0.95124E-03 Markov E=    -409.0922340     t=   616526.7
Qu     150605 E=     -405.1453335032 steps=  451 RMS= 0.91369E-03 Markov E=    -409.0922340     t=   616528.2
Qu     150606 E=     -405.1453421373 steps=  518 RMS= 0.98059E-03 Markov E=    -409.0922340     t=   616530.1
Qu     150607 E=     -390.7970384875 steps= 1000 RMS= 0.56734E-03 Markov E=    -409.0922340     t=   616534.5
Qu     150608 E=     -406.8902991304 steps=  416 RMS= 0.78982E-03 Markov E=    -409.0922340     t=   616535.8
Qu     150609 E=     -396.0065838301 steps=  756 RMS= 0.98279E-03 Markov E=    -409.0922340     t=   616538.8
Qu     150610 E=     -394.0534881416 steps=  775 RMS= 0.97542E-03 Markov E=    -409.0922340     t=   616542.0
Qu     150611 E=     -409.0922292363 steps=  377 RMS= 0.97520E-03 Markov E=    -409.0922340     t=   616543.1
Qu     150612 E=     -409.0922303009 steps=  323 RMS= 0.99408E-03 Markov E=    -409.0922292     t=   616544.0
Qu     150613 E=     -400.7260109520 steps=  447 RMS= 0.85071E-03 Markov E=    -409.0922303     t=   616545.5
Qu     150614 E=     -402.1653618214 steps=  600 RMS= 0.99979E-03 Markov E=    -409.0922303     t=   616547.8
Qu     150615 E=     -409.0922219502 steps=  328 RMS= 0.88767E-03 Markov E=    -409.0922303     t=   616548.7
Qu     150616 E=     -401.0266242928 steps=  583 RMS= 0.84357E-03 Markov E=    -409.0922220     t=   616550.9
Qu     150617 E=     -409.3085875641 steps=  459 RMS= 0.92941E-03 Markov E=    -409.0922220     t=   616552.4
Qu     150618 E=     -388.9390227624 steps=  646 RMS= 0.94860E-03 Markov E=    -409.3085876     t=   616554.9
Qu     150619 E=     -409.0922398703 steps=  370 RMS= 0.95315E-03 Markov E=    -409.3085876     t=   616556.0
Qu     150620 E=     -409.3085487081 steps=  387 RMS= 0.92991E-03 Markov E=    -409.3085876     t=   616557.2
Qu     150621 E=     -405.0024560718 steps=  485 RMS= 0.91801E-03 Markov E=    -409.3085487     t=   616558.8
Qu     150622 E=     -409.3086087776 steps=  353 RMS= 0.93474E-03 Markov E=    -409.3085487     t=   616559.9
Qu     150623 E=     -386.8756390604 steps=  559 RMS= 0.97145E-03 Markov E=    -409.3086088     t=   616561.9
Qu     150624 E=     -398.6738865314 steps=  611 RMS= 0.82274E-03 Markov E=    -409.3086088     t=   616564.2
Qu     150625 E=     -391.9854592575 steps=  782 RMS= 0.48689E-03 Markov E=    -409.3086088     t=   616567.4
Qu     150626 E=     -401.4328100360 steps=  525 RMS= 0.95703E-03 Markov E=    -409.3086088     t=   616569.3
Qu     150627 E=     -388.9846244531 steps=  519 RMS= 0.68330E-03 Markov E=    -409.3086088     t=   616571.1
Qu     150628 E=     -409.3086127974 steps=  352 RMS= 0.84093E-03 Markov E=    -409.3086088     t=   616572.1
Qu     150629 E=     -398.9414252308 steps=  480 RMS= 0.91268E-03 Markov E=    -409.3086128     t=   616573.7
Qu     150630 E=     -394.7096262652 steps=  651 RMS= 0.84944E-03 Markov E=    -409.3086128     t=   616576.3
Qu     150631 E=     -402.7095353472 steps=  502 RMS= 0.94721E-03 Markov E=    -409.3086128     t=   616578.0
Qu     150632 E=     -409.1463128007 steps=  407 RMS= 0.93422E-03 Markov E=    -409.3086128     t=   616579.3
Qu     150633 E=     -402.4401109051 steps=  601 RMS= 0.97264E-03 Markov E=    -409.3086128     t=   616581.6
Qu     150634 E=     -401.5671527584 steps=  534 RMS= 0.73812E-03 Markov E=    -409.3086128     t=   616583.5
Qu     150635 E=     -405.0256095026 steps=  806 RMS= 0.86893E-03 Markov E=    -409.3086128     t=   616586.9
Qu     150636 E=     -405.0024539638 steps=  428 RMS= 0.99398E-03 Markov E=    -409.3086128     t=   616588.2
Qu     150637 E=     -409.3085935071 steps=  334 RMS= 0.88693E-03 Markov E=    -409.3086128     t=   616589.2
Qu     150638 E=     -409.3086149317 steps=  434 RMS= 0.97418E-03 Markov E=    -409.3085935     t=   616590.6
Qu     150639 E=     -405.0024458706 steps=  436 RMS= 0.80486E-03 Markov E=    -409.3086149     t=   616592.0
Qu     150640 E=     -409.3086157405 steps=  500 RMS= 0.88212E-03 Markov E=    -409.3086149     t=   616593.7
Qu     150641 E=     -405.0023633741 steps=  449 RMS= 0.95174E-03 Markov E=    -409.3086157     t=   616595.2
Qu     150642 E=     -397.8371512936 steps=  725 RMS= 0.61637E-03 Markov E=    -409.3086157     t=   616598.2
Qu     150643 E=     -409.0922308659 steps=  492 RMS= 0.90164E-03 Markov E=    -409.3086157     t=   616599.9
Qu     150644 E=     -405.0715756358 steps=  788 RMS= 0.90781E-03 Markov E=    -409.0922309     t=   616603.1
Qu     150645 E=     -409.3085975972 steps=  354 RMS= 0.92262E-03 Markov E=    -409.0922309     t=   616604.1
Qu     150646 E=     -405.0023967728 steps=  404 RMS= 0.95675E-03 Markov E=    -409.3085976     t=   616605.4
Qu     150647 E=     -405.0024373448 steps=  428 RMS= 0.93782E-03 Markov E=    -409.3085976     t=   616606.8
Qu     150648 E=     -408.6012494843 steps=  390 RMS= 0.93070E-03 Markov E=    -409.3085976     t=   616607.9
Qu     150649 E=     -391.2097540672 steps=  497 RMS= 0.94958E-03 Markov E=    -408.6012495     t=   616609.7
Qu     150650 E=     -397.9660323986 steps=  653 RMS= 0.72699E-03 Markov E=    -408.6012495     t=   616612.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
WARNING - Quench  150651  did not converge
Qu     150651 E=  1014876.1256756500 steps=10000 RMS=  2.3499     Markov E=    -408.6012495     t=   616665.8
Qu     150652 E=     -405.0024367475 steps=  473 RMS= 0.94919E-03 Markov E=    -408.6012495     t=   616667.4
Qu     150653 E=     -393.6500500956 steps=  468 RMS= 0.99705E-03 Markov E=    -408.6012495     t=   616669.0
Qu     150654 E=     -405.0078204322 steps=  666 RMS= 0.94085E-03 Markov E=    -408.6012495     t=   616671.6
Qu     150655 E=     -393.7619697483 steps=  633 RMS= 0.94907E-03 Markov E=    -408.6012495     t=   616674.0
Qu     150656 E=     -408.6012536437 steps=  386 RMS= 0.92989E-03 Markov E=    -408.6012495     t=   616675.2
Qu     150657 E=     -409.3086077976 steps=  365 RMS= 0.75551E-03 Markov E=    -408.6012536     t=   616676.2
Qu     150658 E=     -395.8273693040 steps=  421 RMS= 0.91292E-03 Markov E=    -409.3086078     t=   616677.5
Qu     150659 E=     -365.3820692807 steps=  829 RMS= 0.85178E-03 Markov E=    -409.3086078     t=   616680.9
Qu     150660 E=     -409.1463140609 steps=  319 RMS= 0.94250E-03 Markov E=    -409.3086078     t=   616681.8
Qu     150661 E=     -405.0024489122 steps=  631 RMS= 0.94328E-03 Markov E=    -409.1463141     t=   616684.2
Qu     150662 E=     -395.0280880849 steps=  614 RMS= 0.96329E-03 Markov E=    -409.1463141     t=   616686.6
Qu     150663 E=     -409.3086216937 steps=  466 RMS= 0.91280E-03 Markov E=    -409.1463141     t=   616688.1
WARNING - Quench  150664  did not converge
Qu     150664 E=   971905.2539963616 steps=10000 RMS= 0.56313     Markov E=    -409.3086217     t=   616743.9
Qu     150665 E=     -409.3085893319 steps=  372 RMS= 0.91954E-03 Markov E=    -409.3086217     t=   616745.0
Qu     150666 E=     -406.5360960216 steps=  515 RMS= 0.87906E-03 Markov E=    -409.3085893     t=   616746.8
Qu     150667 E=     -409.3086082112 steps=  406 RMS= 0.94873E-03 Markov E=    -409.3085893     t=   616748.0
Qu     150668 E=     -398.6342204523 steps=  488 RMS= 0.93309E-03 Markov E=    -409.3086082     t=   616749.7
Qu     150669 E=     -383.7738546668 steps=  674 RMS= 0.79838E-03 Markov E=    -409.3086082     t=   616752.3
Qu     150670 E=     -392.1492953253 steps=  459 RMS= 0.80960E-03 Markov E=    -409.3086082     t=   616753.8
Qu     150671 E=     -405.1288461887 steps=  627 RMS= 0.98838E-03 Markov E=    -409.3086082     t=   616756.2
Qu     150672 E=     -409.3085828410 steps=  305 RMS= 0.87952E-03 Markov E=    -409.3086082     t=   616757.0
Qu     150673 E=     -375.2542640634 steps=  750 RMS= 0.87552E-03 Markov E=    -409.3085828     t=   616760.0
Qu     150674 E=     -405.0024305915 steps=  554 RMS= 0.92117E-03 Markov E=    -409.3085828     t=   616762.1
Qu     150675 E=     -405.0024457321 steps=  383 RMS= 0.82354E-03 Markov E=    -409.3085828     t=   616763.2
Qu     150676 E=     -395.8104904656 steps=  477 RMS= 0.97762E-03 Markov E=    -409.3085828     t=   616764.8
Qu     150677 E=     -389.7144770208 steps=  765 RMS= 0.98346E-03 Markov E=    -409.3085828     t=   616767.9
Qu     150678 E=     -409.3086109774 steps=  302 RMS= 0.95263E-03 Markov E=    -409.3085828     t=   616768.7
Qu     150679 E=     -400.3287574532 steps=  635 RMS= 0.94327E-03 Markov E=    -409.3086110     t=   616771.2
Qu     150680 E=     -409.3085917805 steps=  351 RMS= 0.90559E-03 Markov E=    -409.3086110     t=   616772.2
Qu     150681 E=     -409.3086020094 steps=  625 RMS= 0.86108E-03 Markov E=    -409.3085918     t=   616774.6
Qu     150682 E=     -398.2155806699 steps=  628 RMS= 0.91971E-03 Markov E=    -409.3086020     t=   616776.9
Qu     150683 E=     -405.0022232289 steps=  466 RMS= 0.96075E-03 Markov E=    -409.3086020     t=   616778.5
Qu     150684 E=     -406.4491217292 steps=  427 RMS= 0.99809E-03 Markov E=    -409.3086020     t=   616779.8
Qu     150685 E=     -409.3086108964 steps=  405 RMS= 0.93720E-03 Markov E=    -409.3086020     t=   616781.1
Qu     150686 E=     -408.9995250791 steps=  390 RMS= 0.99229E-03 Markov E=    -409.3086109     t=   616782.3
Qu     150687 E=     -398.6342248767 steps=  378 RMS= 0.84394E-03 Markov E=    -408.9995251     t=   616783.4
Qu     150688 E=     -408.9995178467 steps=  402 RMS= 0.84895E-03 Markov E=    -408.9995251     t=   616784.6
Qu     150689 E=     -398.6342177694 steps=  392 RMS= 0.89375E-03 Markov E=    -408.9995178     t=   616785.8
Qu     150690 E=     -408.9994744648 steps=  410 RMS= 0.82528E-03 Markov E=    -408.9995178     t=   616787.1
Qu     150691 E=     -384.6567533818 steps=  793 RMS= 0.94826E-03 Markov E=    -408.9994745     t=   616790.3
Qu     150692 E=     -398.6342331239 steps=  455 RMS= 0.93421E-03 Markov E=    -408.9994745     t=   616791.8
Qu     150693 E=     -408.9994846626 steps=  781 RMS= 0.97534E-03 Markov E=    -408.9994745     t=   616795.0
Qu     150694 E=     -398.6341973400 steps=  639 RMS= 0.99404E-03 Markov E=    -408.9994847     t=   616797.5
Qu     150695 E=     -408.9994859302 steps=  358 RMS= 0.97861E-03 Markov E=    -408.9994847     t=   616798.5
Qu     150696 E=     -408.9995298051 steps=  407 RMS= 0.98665E-03 Markov E=    -408.9994859     t=   616799.8
Qu     150697 E=     -405.0024381276 steps=  465 RMS= 0.93205E-03 Markov E=    -408.9995298     t=   616801.3
Qu     150698 E=     -405.0025880484 steps=  645 RMS= 0.89307E-03 Markov E=    -408.9995298     t=   616803.8
Qu     150699 E=     -409.3085980169 steps=  340 RMS= 0.95988E-03 Markov E=    -408.9995298     t=   616804.7
Qu     150700 E=     -395.2049598381 steps=  458 RMS= 0.97014E-03 Markov E=    -409.3085980     t=   616806.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     150701 E=     -379.1049824180 steps=  879 RMS= 0.68641E-03 Markov E=    -409.3085980     t=   616810.0
Qu     150702 E=     -409.3086226369 steps=  490 RMS= 0.68911E-03 Markov E=    -409.3085980     t=   616811.7
Qu     150703 E=     -409.3086098832 steps=  418 RMS= 0.94869E-03 Markov E=    -409.3086226     t=   616813.0
Qu     150704 E=     -398.6342298017 steps=  717 RMS= 0.97909E-03 Markov E=    -409.3086099     t=   616815.9
Qu     150705 E=     -389.3473440864 steps=  762 RMS= 0.75607E-03 Markov E=    -409.3086099     t=   616819.0
Qu     150706 E=     -392.6527673053 steps=  656 RMS= 0.94931E-03 Markov E=    -409.3086099     t=   616821.6
Qu     150707 E=     -409.3085892575 steps=  374 RMS= 0.99435E-03 Markov E=    -409.3086099     t=   616822.7
Qu     150708 E=     -394.8580965969 steps=  839 RMS= 0.87791E-03 Markov E=    -409.3085893     t=   616826.2
Qu     150709 E=     -394.0698208855 steps=  723 RMS= 0.62072E-03 Markov E=    -409.3085893     t=   616829.2
Qu     150710 E=     -409.3086107336 steps=  628 RMS= 0.98738E-03 Markov E=    -409.3085893     t=   616831.6
Qu     150711 E=     -405.0024534440 steps=  581 RMS= 0.92953E-03 Markov E=    -409.3086107     t=   616833.7
Qu     150712 E=     -401.4328178083 steps=  507 RMS= 0.88732E-03 Markov E=    -409.3086107     t=   616835.5
Qu     150713 E=     2928.9231912134 steps=  588 RMS= 0.98712E-03 Markov E=    -409.3086107     t=   616837.7
Qu     150714 E=     -409.1463084630 steps=  294 RMS= 0.74240E-03 Markov E=    -409.3086107     t=   616838.4
Qu     150715 E=     -409.1464790491 steps=  521 RMS= 0.97540E-03 Markov E=    -409.1463085     t=   616840.3
Qu     150716 E=     -394.2373428008 steps=  405 RMS= 0.98769E-03 Markov E=    -409.1464790     t=   616841.5
Qu     150717 E=     -404.3998807555 steps=  453 RMS= 0.99598E-03 Markov E=    -409.1464790     t=   616843.0
Qu     150718 E=     -396.1246071763 steps=  391 RMS= 0.98641E-03 Markov E=    -409.1464790     t=   616844.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150719  did not converge
Qu     150719 E=   407369.6929230352 steps= 7399 RMS= 0.16615E-02 Markov E=    -409.1464790     t=   616885.3
Qu     150720 E=     -409.1462973534 steps=  397 RMS= 0.89340E-03 Markov E=    -409.1464790     t=   616886.5
Qu     150721 E=     -404.3998611987 steps=  397 RMS= 0.91859E-03 Markov E=    -409.1462974     t=   616887.7
Qu     150722 E=     -409.0922369004 steps=  369 RMS= 0.92738E-03 Markov E=    -409.1462974     t=   616888.8
Qu     150723 E=     -387.6982755926 steps=  680 RMS= 0.98995E-03 Markov E=    -409.0922369     t=   616891.5
Qu     150724 E=     -410.6810614441 steps=  407 RMS= 0.77782E-03 Markov E=    -409.0922369     t=   616892.8
Qu     150725 E=     -388.0734386414 steps=  662 RMS= 0.95075E-03 Markov E=    -410.6810614     t=   616895.4
Qu     150726 E=     -405.8412720102 steps=  441 RMS= 0.88988E-03 Markov E=    -410.6810614     t=   616896.8
Qu     150727 E=     -405.8412540419 steps=  457 RMS= 0.88531E-03 Markov E=    -410.6810614     t=   616898.3
Qu     150728 E=     -400.5423036506 steps=  371 RMS= 0.71840E-03 Markov E=    -410.6810614     t=   616899.4
Qu     150729 E=     -410.6810204182 steps=  455 RMS= 0.92318E-03 Markov E=    -410.6810614     t=   616900.9
Qu     150730 E=     -393.3098849573 steps=  702 RMS= 0.96438E-03 Markov E=    -410.6810204     t=   616903.8
Qu     150731 E=     -410.6810397716 steps=  351 RMS= 0.99852E-03 Markov E=    -410.6810204     t=   616904.8
Qu     150732 E=     -388.1391962832 steps=  595 RMS= 0.91416E-03 Markov E=    -410.6810398     t=   616907.0
Qu     150733 E=     -410.6810532715 steps=  404 RMS= 0.78762E-03 Markov E=    -410.6810398     t=   616908.2
Qu     150734 E=     -410.6810525919 steps=  266 RMS= 0.94719E-03 Markov E=    -410.6810533     t=   616908.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150735  did not converge
Qu     150735 E=     -389.8434429651 steps=  994 RMS= 0.92021E-01 Markov E=    -410.6810526     t=   616913.5
Qu     150736 E=     -410.6810377063 steps=  376 RMS= 0.93111E-03 Markov E=    -410.6810526     t=   616914.6
Qu     150737 E=     -405.8412747494 steps=  414 RMS= 0.99912E-03 Markov E=    -410.6810377     t=   616915.8
Qu     150738 E=     -410.6810504957 steps=  370 RMS= 0.91116E-03 Markov E=    -410.6810377     t=   616916.9
Qu     150739 E=     -406.0993749859 steps=  477 RMS= 0.94541E-03 Markov E=    -410.6810505     t=   616918.5
Qu     150740 E=     -389.7965380980 steps=  518 RMS= 0.73972E-03 Markov E=    -410.6810505     t=   616920.3
Qu     150741 E=     -398.8261609859 steps=  468 RMS= 0.96705E-03 Markov E=    -410.6810505     t=   616921.9
Qu     150742 E=     -405.8412694599 steps=  484 RMS= 0.79890E-03 Markov E=    -410.6810505     t=   616923.5
Qu     150743 E=     -406.0993764090 steps=  515 RMS= 0.96230E-03 Markov E=    -410.6810505     t=   616925.3
Qu     150744 E=     -402.1331193861 steps=  496 RMS= 0.92738E-03 Markov E=    -410.6810505     t=   616927.0
Qu     150745 E=     -410.6810428528 steps=  303 RMS= 0.88341E-03 Markov E=    -410.6810505     t=   616927.8
Qu     150746 E=     -388.8063603056 steps=  770 RMS= 0.83267E-03 Markov E=    -410.6810429     t=   616931.0
Qu     150747 E=     -400.0513676592 steps=  461 RMS= 0.88441E-03 Markov E=    -410.6810429     t=   616932.5
Qu     150748 E=     -405.8484266793 steps=  506 RMS= 0.87021E-03 Markov E=    -410.6810429     t=   616934.3
Qu     150749 E=     -386.8091479717 steps=  958 RMS= 0.94068E-03 Markov E=    -410.6810429     t=   616938.4
Qu     150750 E=     -405.8412502895 steps=  410 RMS= 0.78549E-03 Markov E=    -410.6810429     t=   616939.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     150751 E=     -410.6810426419 steps=  378 RMS= 0.86981E-03 Markov E=    -410.6810429     t=   616940.8
Qu     150752 E=     -410.6811048187 steps=  749 RMS= 0.79711E-03 Markov E=    -410.6810426     t=   616943.9
Qu     150753 E=     -387.4685416851 steps=  512 RMS= 0.96424E-03 Markov E=    -410.6811048     t=   616945.7
Qu     150754 E=     -389.9429014019 steps=  535 RMS= 0.96494E-03 Markov E=    -410.6811048     t=   616947.7
Qu     150755 E=     -393.6441381338 steps=  483 RMS= 0.94350E-03 Markov E=    -410.6811048     t=   616949.3
Qu     150756 E=     -410.6811750448 steps=  632 RMS= 0.99783E-03 Markov E=    -410.6811048     t=   616951.7
Qu     150757 E=     -410.6810564507 steps=  351 RMS= 0.72079E-03 Markov E=    -410.6811750     t=   616952.7
Qu     150758 E=     -392.8696678084 steps=  675 RMS= 0.91906E-03 Markov E=    -410.6810565     t=   616955.4
Qu     150759 E=     -340.8990403422 steps=  799 RMS= 0.72791E-03 Markov E=    -410.6810565     t=   616958.6
Qu     150760 E=     -406.1094835872 steps=  791 RMS= 0.84700E-03 Markov E=    -410.6810565     t=   616961.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150761  did not converge
Qu     150761 E=   407369.4317586993 steps= 5982 RMS= 0.68311E-01 Markov E=    -410.6810565     t=   616994.7
Qu     150762 E=     -394.4718180798 steps=  850 RMS= 0.83280E-03 Markov E=    -410.6810565     t=   616998.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150763  did not converge
Qu     150763 E=   418574.5983356033 steps= 7530 RMS= 0.42297E-02 Markov E=    -410.6810565     t=   617039.4
Qu     150764 E=     -407.6236941683 steps=  467 RMS= 0.96907E-03 Markov E=    -410.6810565     t=   617040.9
Qu     150765 E=     -410.6810769073 steps= 1089 RMS= 0.87698E-03 Markov E=    -410.6810565     t=   617045.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150766  did not converge
Qu     150766 E=   417151.4054674295 steps= 7830 RMS= 0.51179E-02 Markov E=    -410.6810769     t=   617088.1
Qu     150767 E=     -405.8412720819 steps=  440 RMS= 0.85985E-03 Markov E=    -410.6810769     t=   617089.5
Qu     150768 E=     -397.5936075183 steps=  982 RMS= 0.83902E-03 Markov E=    -405.8412721     t=   617093.8
Qu     150769 E=     -389.8715384101 steps=  455 RMS= 0.89050E-03 Markov E=    -405.8412721     t=   617095.3
Qu     150770 E=     -405.8412280477 steps=  335 RMS= 0.66382E-03 Markov E=    -405.8412721     t=   617096.3
Qu     150771 E=     -398.7382863928 steps=  917 RMS= 0.94195E-03 Markov E=    -405.8412280     t=   617100.1
Qu     150772 E=     -410.6810454367 steps=  468 RMS= 0.69585E-03 Markov E=    -405.8412280     t=   617101.7
Qu     150773 E=     -405.5218020447 steps=  762 RMS= 0.78720E-03 Markov E=    -410.6810454     t=   617104.7
Qu     150774 E=     -406.0993965889 steps=  523 RMS= 0.91422E-03 Markov E=    -410.6810454     t=   617106.5
Qu     150775 E=     -400.0513062068 steps=  665 RMS= 0.98758E-03 Markov E=    -410.6810454     t=   617109.2
Qu     150776 E=     -406.2922131661 steps=  714 RMS= 0.94395E-03 Markov E=    -410.6810454     t=   617112.1
Qu     150777 E=     -398.8261638502 steps=  676 RMS= 0.94874E-03 Markov E=    -410.6810454     t=   617114.8
Qu     150778 E=     -410.7029322949 steps=  777 RMS= 0.89046E-03 Markov E=    -410.6810454     t=   617117.9
Qu     150779 E=     -394.0524094887 steps=  659 RMS= 0.82596E-03 Markov E=    -410.7029323     t=   617120.5
Qu     150780 E=     -405.8412469957 steps=  451 RMS= 0.86198E-03 Markov E=    -410.7029323     t=   617121.9
Qu     150781 E=     -403.4331117842 steps=  695 RMS= 0.77169E-03 Markov E=    -410.7029323     t=   617124.8
Qu     150782 E=     -406.0995423545 steps=  623 RMS= 0.77043E-03 Markov E=    -410.7029323     t=   617127.2
Qu     150783 E=     -409.3056833972 steps=  548 RMS= 0.94861E-03 Markov E=    -410.7029323     t=   617129.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150784  did not converge
Qu     150784 E=     -378.7227003835 steps=  994 RMS= 0.35701E-01 Markov E=    -410.7029323     t=   617133.6
WARNING - Quench  150785  did not converge
Qu     150785 E=  1014872.8918277980 steps=10000 RMS= 0.49654     Markov E=    -410.7029323     t=   617188.7
Qu     150786 E=     -410.6810518417 steps=  464 RMS= 0.95340E-03 Markov E=    -410.7029323     t=   617190.2
Qu     150787 E=     -410.6810512290 steps=  350 RMS= 0.93955E-03 Markov E=    -410.6810518     t=   617191.2
Qu     150788 E=     -400.2459143100 steps=  419 RMS= 0.92182E-03 Markov E=    -410.6810512     t=   617192.6
Qu     150789 E=     -410.7182422938 steps=  716 RMS= 0.95507E-03 Markov E=    -410.6810512     t=   617195.4
Qu     150790 E=     -405.8412480481 steps=  424 RMS= 0.89472E-03 Markov E=    -410.7182423     t=   617196.8
Qu     150791 E=     -405.8412389566 steps=  448 RMS= 0.98658E-03 Markov E=    -410.7182423     t=   617198.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150792  did not converge
Qu     150792 E=     -389.8300029424 steps=  992 RMS= 0.10213E-01 Markov E=    -410.7182423     t=   617202.7
Qu     150793 E=     -410.6810579224 steps=  553 RMS= 0.93855E-03 Markov E=    -410.7182423     t=   617204.8
Qu     150794 E=     -404.3013630127 steps=  537 RMS= 0.98888E-03 Markov E=    -410.6810579     t=   617206.7
Qu     150795 E=     -382.1792890538 steps=  613 RMS= 0.88558E-03 Markov E=    -410.6810579     t=   617209.0
Qu     150796 E=     -405.8412604206 steps=  427 RMS= 0.65431E-03 Markov E=    -410.6810579     t=   617210.4
Qu     150797 E=     -391.6448266234 steps=  592 RMS= 0.82159E-03 Markov E=    -410.6810579     t=   617212.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150798  did not converge
Qu     150798 E=   557940.4490470870 steps= 7433 RMS= 0.73522E-01 Markov E=    -410.6810579     t=   617252.4
Qu     150799 E=     -398.8261512675 steps=  503 RMS= 0.90664E-03 Markov E=    -410.6810579     t=   617254.2
Qu     150800 E=     -410.6810474706 steps=  523 RMS= 0.82173E-03 Markov E=    -410.6810579     t=   617256.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     150801 E=     -405.8412774090 steps=  518 RMS= 0.81400E-03 Markov E=    -410.6810475     t=   617257.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150802  did not converge
Qu     150802 E=  1644863.4300506680 steps= 9661 RMS= 0.47520E-01 Markov E=    -410.6810475     t=   617311.0
Qu     150803 E=     -402.5171455636 steps=  652 RMS= 0.79980E-03 Markov E=    -410.6810475     t=   617313.6
Qu     150804 E=     -390.8756920761 steps=  624 RMS= 0.80397E-03 Markov E=    -410.6810475     t=   617316.0
Qu     150805 E=     -410.6810470616 steps=  505 RMS= 0.96455E-03 Markov E=    -410.6810475     t=   617317.7
Qu     150806 E=     -400.5426595291 steps=  532 RMS= 0.86240E-03 Markov E=    -410.6810471     t=   617319.6
Qu     150807 E=     2917.0493291408 steps=  635 RMS= 0.90271E-03 Markov E=    -410.6810471     t=   617322.1
Qu     150808 E=     -406.0993236154 steps=  485 RMS= 0.99805E-03 Markov E=    -410.6810471     t=   617323.7
Qu     150809 E=     -400.5422649172 steps=  326 RMS= 0.94435E-03 Markov E=    -410.6810471     t=   617324.6
Qu     150810 E=     -405.8412752207 steps=  450 RMS= 0.78868E-03 Markov E=    -410.6810471     t=   617326.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150811  did not converge
Qu     150811 E=     -399.8110925021 steps=  991 RMS= 0.43512E-02 Markov E=    -410.6810471     t=   617330.7
Qu     150812 E=     -410.6810279914 steps=  300 RMS= 0.94338E-03 Markov E=    -410.6810471     t=   617331.4
Qu     150813 E=     -410.6810644476 steps=  415 RMS= 0.72792E-03 Markov E=    -410.6810280     t=   617332.7
Qu     150814 E=     -410.6810598232 steps=  356 RMS= 0.80846E-03 Markov E=    -410.6810644     t=   617333.7
Qu     150815 E=     -393.2804915509 steps=  481 RMS= 0.94046E-03 Markov E=    -410.6810598     t=   617335.4
Qu     150816 E=     -400.3287595432 steps=  741 RMS= 0.81935E-03 Markov E=    -410.6810598     t=   617338.5
Qu     150817 E=     -397.1254397839 steps=  489 RMS= 0.95929E-03 Markov E=    -410.6810598     t=   617340.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150818  did not converge
Qu     150818 E=     -390.0871841979 steps=  979 RMS= 0.49727E-01 Markov E=    -410.6810598     t=   617344.5
Qu     150819 E=     -400.1704226183 steps=  457 RMS= 0.82077E-03 Markov E=    -410.6810598     t=   617346.0
Qu     150820 E=     -410.6810551891 steps=  370 RMS= 0.90687E-03 Markov E=    -410.6810598     t=   617347.1
Qu     150821 E=     -410.6810106017 steps=  307 RMS= 0.92677E-03 Markov E=    -410.6810552     t=   617348.0
Qu     150822 E=     -410.6810404513 steps=  725 RMS= 0.98970E-03 Markov E=    -410.6810106     t=   617351.0
Qu     150823 E=     -405.8412477347 steps=  391 RMS= 0.87428E-03 Markov E=    -410.6810405     t=   617352.2
Qu     150824 E=     -398.7746677984 steps=  711 RMS= 0.99192E-03 Markov E=    -410.6810405     t=   617355.0
Qu     150825 E=     -406.0994065472 steps=  442 RMS= 0.95225E-03 Markov E=    -410.6810405     t=   617356.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150826  did not converge
Qu     150826 E=  1644851.4936560410 steps= 6216 RMS= 0.55374E-01 Markov E=    -410.6810405     t=   617390.6
Qu     150827 E=     -400.2059535304 steps=  531 RMS= 0.82722E-03 Markov E=    -410.6810405     t=   617392.5
Qu     150828 E=     -410.6810536593 steps=  310 RMS= 0.96540E-03 Markov E=    -410.6810405     t=   617393.3
Qu     150829 E=     -410.6810738615 steps=  758 RMS= 0.92715E-03 Markov E=    -410.6810537     t=   617396.5
Qu     150830 E=     -382.8385623764 steps=  946 RMS= 0.81913E-03 Markov E=    -410.6810739     t=   617400.6
Qu     150831 E=     -403.8284495302 steps=  397 RMS= 0.98244E-03 Markov E=    -410.6810739     t=   617401.8
Qu     150832 E=     -410.6810621708 steps=  417 RMS= 0.92030E-03 Markov E=    -410.6810739     t=   617403.1
Qu     150833 E=     -409.6451853064 steps=  669 RMS= 0.74488E-03 Markov E=    -410.6810622     t=   617405.7
Qu     150834 E=     -405.8412465155 steps=  427 RMS= 0.86469E-03 Markov E=    -410.6810622     t=   617407.0
Qu     150835 E=     2976.7181553585 steps= 1018 RMS= 0.86847E-03 Markov E=    -410.6810622     t=   617411.6
Qu     150836 E=     -410.6810134707 steps=  405 RMS= 0.82853E-03 Markov E=    -410.6810622     t=   617412.8
Qu     150837 E=     -402.8047372618 steps=  453 RMS= 0.97815E-03 Markov E=    -410.6810135     t=   617414.3
Qu     150838 E=     -400.5423043593 steps=  458 RMS= 0.99326E-03 Markov E=    -410.6810135     t=   617415.8
Qu     150839 E=     -405.8412648844 steps=  451 RMS= 0.88665E-03 Markov E=    -410.6810135     t=   617417.3
Qu     150840 E=     3268.7101176132 steps= 1269 RMS= 0.81736E-03 Markov E=    -410.6810135     t=   617423.2
Qu     150841 E=     -410.6810595382 steps=  446 RMS= 0.95844E-03 Markov E=    -410.6810135     t=   617424.7
Qu     150842 E=     -410.6810487291 steps=  343 RMS= 0.85763E-03 Markov E=    -410.6810595     t=   617425.6
Qu     150843 E=     -405.8412797504 steps=  482 RMS= 0.85465E-03 Markov E=    -410.6810487     t=   617427.2
Qu     150844 E=     -401.0556522773 steps=  576 RMS= 0.84159E-03 Markov E=    -410.6810487     t=   617429.4
Qu     150845 E=     -410.6810614851 steps=  352 RMS= 0.77942E-03 Markov E=    -410.6810487     t=   617430.4
Qu     150846 E=     -405.8412642989 steps=  503 RMS= 0.91359E-03 Markov E=    -410.6810615     t=   617432.1
Qu     150847 E=     -410.6810257724 steps=  432 RMS= 0.66627E-03 Markov E=    -410.6810615     t=   617433.5
Qu     150848 E=     -403.0689516460 steps=  468 RMS= 0.88444E-03 Markov E=    -410.6810258     t=   617435.0
Qu     150849 E=     -380.4549346956 steps=  459 RMS= 0.95079E-03 Markov E=    -410.6810258     t=   617436.5
Qu     150850 E=     -410.6810294395 steps=  359 RMS= 0.79935E-03 Markov E=    -410.6810258     t=   617437.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     150851 E=     -405.8412638356 steps=  423 RMS= 0.86762E-03 Markov E=    -410.6810294     t=   617438.9
Qu     150852 E=     -410.6810624881 steps=  505 RMS= 0.80358E-03 Markov E=    -410.6810294     t=   617440.7
Qu     150853 E=     -405.8412469979 steps=  482 RMS= 0.84080E-03 Markov E=    -410.6810625     t=   617442.3
Qu     150854 E=     -410.6810673162 steps=  618 RMS= 0.88239E-03 Markov E=    -410.6810625     t=   617444.6
Qu     150855 E=     -398.2140867300 steps=  548 RMS= 0.97383E-03 Markov E=    -410.6810673     t=   617446.6
Qu     150856 E=     -410.6810403228 steps=  342 RMS= 0.92806E-03 Markov E=    -410.6810673     t=   617447.5
Qu     150857 E=     -404.2540300617 steps=  398 RMS= 0.83542E-03 Markov E=    -410.6810403     t=   617448.7
Qu     150858 E=     -381.3868150233 steps=  915 RMS= 0.79708E-03 Markov E=    -410.6810403     t=   617452.6
Qu     150859 E=     -410.6810280915 steps=  290 RMS= 0.98518E-03 Markov E=    -410.6810403     t=   617453.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150860  did not converge
Qu     150860 E=   407361.4601908428 steps= 6161 RMS= 0.11542E-01 Markov E=    -410.6810281     t=   617487.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150861  did not converge
Qu     150861 E=     -397.1468849435 steps=  998 RMS= 0.91111E-01 Markov E=    -410.6810281     t=   617491.5
Qu     150862 E=     -410.6810276824 steps=  301 RMS= 0.84017E-03 Markov E=    -410.6810281     t=   617492.3
Qu     150863 E=     -403.7144489509 steps=  394 RMS= 0.92088E-03 Markov E=    -410.6810277     t=   617493.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150864  did not converge
Qu     150864 E=     -364.4504474774 steps=  993 RMS= 0.29541E-01 Markov E=    -410.6810277     t=   617498.0
Qu     150865 E=     -410.6810707808 steps=  839 RMS= 0.80450E-03 Markov E=    -410.6810277     t=   617501.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150866  did not converge
Qu     150866 E=     -392.8052264401 steps=  997 RMS= 0.16243E-01 Markov E=    -410.6810708     t=   617506.1
Qu     150867 E=     -405.8412369847 steps=  405 RMS= 0.92218E-03 Markov E=    -410.6810708     t=   617507.3
Qu     150868 E=     -400.5423060721 steps=  380 RMS= 0.85263E-03 Markov E=    -410.6810708     t=   617508.4
Qu     150869 E=     -410.6810047408 steps=  296 RMS= 0.94077E-03 Markov E=    -410.6810708     t=   617509.2
Qu     150870 E=     -410.6810933461 steps=  654 RMS= 0.96971E-03 Markov E=    -410.6810047     t=   617511.8
Qu     150871 E=     -410.6810507593 steps=  328 RMS= 0.95603E-03 Markov E=    -410.6810933     t=   617512.7
Qu     150872 E=     -410.6810619300 steps=  551 RMS= 0.91316E-03 Markov E=    -410.6810508     t=   617514.6
Qu     150873 E=     -410.6810465590 steps=  382 RMS= 0.95266E-03 Markov E=    -410.6810619     t=   617515.8
Qu     150874 E=     -391.5966012913 steps=  683 RMS= 0.91625E-03 Markov E=    -410.6810466     t=   617518.5
Qu     150875 E=     -410.6810727156 steps=  842 RMS= 0.65767E-03 Markov E=    -410.6810466     t=   617522.1
Qu     150876 E=     -410.6810278160 steps=  561 RMS= 0.89649E-03 Markov E=    -410.6810727     t=   617524.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150877  did not converge
Qu     150877 E=     -410.5782849113 steps=  989 RMS= 0.12796     Markov E=    -410.6810278     t=   617528.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150878  did not converge
Qu     150878 E=   943441.9388875372 steps=  310 RMS=  5854.5     Markov E=    -410.5782849     t=   617530.3
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     150879 E=     -405.8412691338 steps=  509 RMS= 0.86132E-03 Markov E=    -410.5782849     t=   617532.0
Qu     150880 E=     -405.8412745858 steps=  443 RMS= 0.97751E-03 Markov E=    -410.5782849     t=   617533.5
Qu     150881 E=     -410.6810386727 steps=  343 RMS= 0.87613E-03 Markov E=    -410.5782849     t=   617534.4
Qu     150882 E=     -410.6810509847 steps=  442 RMS= 0.87983E-03 Markov E=    -410.6810387     t=   617535.9
Qu     150883 E=     -392.6896582741 steps=  555 RMS= 0.93630E-03 Markov E=    -410.6810510     t=   617537.9
Qu     150884 E=     -400.5427801657 steps=  678 RMS= 0.78772E-03 Markov E=    -410.6810510     t=   617540.6
Qu     150885 E=     -405.8412262973 steps=  393 RMS= 0.85653E-03 Markov E=    -410.6810510     t=   617541.8
Qu     150886 E=     -410.6810268097 steps=  413 RMS= 0.85124E-03 Markov E=    -410.6810510     t=   617543.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150887  did not converge
Qu     150887 E=   971905.1375886777 steps= 7467 RMS= 0.19586E-01 Markov E=    -410.6810268     t=   617584.0
Qu     150888 E=     -388.6726855653 steps=  540 RMS= 0.95601E-03 Markov E=    -410.6810268     t=   617585.9
Qu     150889 E=     -410.6810269060 steps=  408 RMS= 0.97748E-03 Markov E=    -410.6810268     t=   617587.2
Qu     150890 E=     -406.0993346336 steps=  709 RMS= 0.73986E-03 Markov E=    -410.6810269     t=   617590.0
Qu     150891 E=     -410.6810837511 steps=  558 RMS= 0.99097E-03 Markov E=    -410.6810269     t=   617592.1
Qu     150892 E=     -395.8516969223 steps=  586 RMS= 0.82581E-03 Markov E=    -410.6810838     t=   617594.2
Qu     150893 E=     -404.8460227937 steps=  889 RMS= 0.94835E-03 Markov E=    -410.6810838     t=   617597.9
Qu     150894 E=     -397.3796766746 steps=  618 RMS= 0.78468E-03 Markov E=    -410.6810838     t=   617600.2
Qu     150895 E=     -408.2439063303 steps=  660 RMS= 0.95117E-03 Markov E=    -410.6810838     t=   617602.7
Qu     150896 E=     -398.2140873443 steps=  735 RMS= 0.57848E-03 Markov E=    -410.6810838     t=   617605.7
Qu     150897 E=     -410.6810506545 steps=  394 RMS= 0.91528E-03 Markov E=    -410.6810838     t=   617606.9
Qu     150898 E=     -405.5268244811 steps=  569 RMS= 0.93877E-03 Markov E=    -410.6810507     t=   617609.0
Qu     150899 E=     -404.6773972268 steps=  652 RMS= 0.97415E-03 Markov E=    -410.6810507     t=   617611.6
Qu     150900 E=     -403.4362188805 steps=  631 RMS= 0.95778E-03 Markov E=    -410.6810507     t=   617614.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     150901 E=     -392.1123484786 steps=  488 RMS= 0.98867E-03 Markov E=    -410.6810507     t=   617615.8
Qu     150902 E=     -410.6810334490 steps=  383 RMS= 0.79678E-03 Markov E=    -410.6810507     t=   617617.0
Qu     150903 E=     -410.6766296004 steps=  479 RMS= 0.99084E-03 Markov E=    -410.6810334     t=   617618.6
Qu     150904 E=     -389.0372861644 steps=  711 RMS= 0.87894E-03 Markov E=    -410.6766296     t=   617621.4
Qu     150905 E=     -406.0993972779 steps=  583 RMS= 0.86455E-03 Markov E=    -410.6766296     t=   617623.6
Qu     150906 E=     -391.3934028941 steps=  646 RMS= 0.84436E-03 Markov E=    -410.6766296     t=   617626.2
Qu     150907 E=     -410.6810535626 steps=  579 RMS= 0.87750E-03 Markov E=    -410.6766296     t=   617628.3
Qu     150908 E=     -400.8729371068 steps=  487 RMS= 0.93244E-03 Markov E=    -410.6810536     t=   617629.9
Qu     150909 E=     -394.1306529302 steps=  531 RMS= 0.96083E-03 Markov E=    -410.6810536     t=   617631.8
Qu     150910 E=     -411.1391479081 steps=  937 RMS= 0.80749E-03 Markov E=    -410.6810536     t=   617635.9
WARNING - Quench  150911  did not converge
Qu     150911 E=   971910.5308392927 steps=10000 RMS= 0.10979     Markov E=    -411.1391479     t=   617689.9
Qu     150912 E=     -406.0993958135 steps=  611 RMS= 0.82452E-03 Markov E=    -411.1391479     t=   617692.2
Qu     150913 E=     -390.7582229419 steps=  939 RMS= 0.92401E-03 Markov E=    -411.1391479     t=   617696.3
Qu     150914 E=     -406.0993852856 steps=  575 RMS= 0.90814E-03 Markov E=    -411.1391479     t=   617698.5
Qu     150915 E=     -406.0993494702 steps=  713 RMS= 0.86039E-03 Markov E=    -411.1391479     t=   617701.4
Qu     150916 E=     -397.3166917264 steps=  381 RMS= 0.99704E-03 Markov E=    -411.1391479     t=   617702.5
Qu     150917 E=     -406.4386892138 steps=  716 RMS= 0.85954E-03 Markov E=    -411.1391479     t=   617705.4
Qu     150918 E=     -392.5744187886 steps=  768 RMS= 0.56887E-03 Markov E=    -411.1391479     t=   617708.6
Qu     150919 E=     -411.0271686758 steps=  312 RMS= 0.86060E-03 Markov E=    -411.1391479     t=   617709.4
Qu     150920 E=     -399.6434976049 steps=  679 RMS= 0.80080E-03 Markov E=    -411.0271687     t=   617712.1
Qu     150921 E=     -411.0272023136 steps=  378 RMS= 0.83658E-03 Markov E=    -411.0271687     t=   617713.2
Qu     150922 E=     -406.1092794817 steps=  683 RMS= 0.71496E-03 Markov E=    -411.0272023     t=   617715.9
Qu     150923 E=     -406.0993901272 steps=  442 RMS= 0.65949E-03 Markov E=    -411.0272023     t=   617717.4
Qu     150924 E=     -406.0990695837 steps=  719 RMS= 0.57238E-03 Markov E=    -411.0272023     t=   617720.2
Qu     150925 E=     -404.6915153747 steps=  628 RMS= 0.96468E-03 Markov E=    -411.0272023     t=   617722.6
Qu     150926 E=     -410.4261022332 steps=  485 RMS= 0.92245E-03 Markov E=    -411.0272023     t=   617724.3
Qu     150927 E=     -411.0272075164 steps=  543 RMS= 0.86142E-03 Markov E=    -411.0272023     t=   617726.2
WARNING - Quench  150928  did not converge
Qu     150928 E=   971913.6713498823 steps=10000 RMS= 0.70426     Markov E=    -411.0272075     t=   617780.6
Qu     150929 E=     -397.5578831116 steps=  737 RMS= 0.74716E-03 Markov E=    -411.0272075     t=   617783.7
Qu     150930 E=     -406.0994034696 steps=  466 RMS= 0.85843E-03 Markov E=    -411.0272075     t=   617785.2
Qu     150931 E=     -390.8605584490 steps= 1000 RMS= 0.91303E-03 Markov E=    -411.0272075     t=   617789.6
Qu     150932 E=     -411.0271298457 steps=  724 RMS= 0.94594E-03 Markov E=    -411.0272075     t=   617792.6
Qu     150933 E=     -394.4973034826 steps=  589 RMS= 0.86049E-03 Markov E=    -411.0271298     t=   617794.8
Qu     150934 E=     -410.4261155724 steps=  338 RMS= 0.96504E-03 Markov E=    -411.0271298     t=   617795.7
Qu     150935 E=     -406.4387157095 steps= 1192 RMS= 0.79745E-03 Markov E=    -410.4261156     t=   617801.0
Qu     150936 E=     -410.4261266716 steps=  647 RMS= 0.73310E-03 Markov E=    -410.4261156     t=   617803.5
Qu     150937 E=     -408.8368192841 steps=  399 RMS= 0.81577E-03 Markov E=    -410.4261267     t=   617804.8
Qu     150938 E=     -398.7963367172 steps=  504 RMS= 0.86668E-03 Markov E=    -410.4261267     t=   617806.5
Qu     150939 E=     -406.4386773450 steps=  683 RMS= 0.89056E-03 Markov E=    -410.4261267     t=   617809.2
Qu     150940 E=     -409.0921576407 steps= 1298 RMS= 0.97202E-03 Markov E=    -410.4261267     t=   617815.0
Qu     150941 E=     -409.0921985805 steps=  428 RMS= 0.96143E-03 Markov E=    -409.0921576     t=   617816.4
Qu     150942 E=     -401.6350254257 steps=  641 RMS= 0.86477E-03 Markov E=    -409.0921986     t=   617818.9
Qu     150943 E=     -409.0922147297 steps=  340 RMS= 0.73581E-03 Markov E=    -409.0921986     t=   617819.8
Qu     150944 E=     -405.1453437910 steps=  636 RMS= 0.77130E-03 Markov E=    -409.0922147     t=   617822.3
Qu     150945 E=     -393.3056298420 steps=  678 RMS= 0.96453E-03 Markov E=    -409.0922147     t=   617825.0
Qu     150946 E=     -400.7257664994 steps=  719 RMS= 0.93682E-03 Markov E=    -409.0922147     t=   617827.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150947  did not converge
Qu     150947 E=     -396.0184754208 steps=  991 RMS= 0.48808E-01 Markov E=    -409.0922147     t=   617832.4
Qu     150948 E=     -409.1341290235 steps=  353 RMS= 0.89824E-03 Markov E=    -409.0922147     t=   617833.4
Qu     150949 E=     -392.3767377586 steps=  676 RMS= 0.83421E-03 Markov E=    -409.1341290     t=   617836.1
Qu     150950 E=     -404.4475386465 steps=  729 RMS= 0.85212E-03 Markov E=    -409.1341290     t=   617839.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     150951 E=     -409.1341154008 steps=  608 RMS= 0.86137E-03 Markov E=    -409.1341290     t=   617841.4
Qu     150952 E=     -405.1453318080 steps=  812 RMS= 0.92496E-03 Markov E=    -409.1341154     t=   617844.7
Qu     150953 E=     2986.4124563267 steps=  677 RMS= 0.93391E-03 Markov E=    -409.1341154     t=   617847.3
Qu     150954 E=     -398.4770999616 steps=  366 RMS= 0.94050E-03 Markov E=    -409.1341154     t=   617848.4
Qu     150955 E=     -396.8515354011 steps=  560 RMS= 0.57132E-03 Markov E=    -409.1341154     t=   617850.4
Qu     150956 E=     -387.0436451670 steps=  633 RMS= 0.95658E-03 Markov E=    -409.1341154     t=   617852.8
Qu     150957 E=     -389.2492823685 steps=  795 RMS= 0.94014E-03 Markov E=    -409.1341154     t=   617856.1
WARNING - Quench  150958  did not converge
Qu     150958 E=  2740815.5274918780 steps=10000 RMS= 0.42588E-01 Markov E=    -409.1341154     t=   617911.3
Qu     150959 E=     -393.8181450808 steps=  824 RMS= 0.81409E-03 Markov E=    -409.1341154     t=   617914.8
Qu     150960 E=     -405.0216160742 steps=  428 RMS= 0.89197E-03 Markov E=    -409.1341154     t=   617916.2
Qu     150961 E=     -397.2532444050 steps=  857 RMS= 0.67946E-03 Markov E=    -409.1341154     t=   617919.8
Qu     150962 E=     -409.1341278041 steps=  328 RMS= 0.82018E-03 Markov E=    -409.1341154     t=   617920.7
Qu     150963 E=     -409.1342026334 steps=  574 RMS= 0.93836E-03 Markov E=    -409.1341278     t=   617922.8
Qu     150964 E=     -406.4512705130 steps=  311 RMS= 0.98193E-03 Markov E=    -409.1342026     t=   617923.7
Qu     150965 E=     -409.1340983115 steps=  292 RMS= 0.87596E-03 Markov E=    -409.1342026     t=   617924.5
Qu     150966 E=     -409.0922337695 steps=  308 RMS= 0.83999E-03 Markov E=    -409.1340983     t=   617925.3
Qu     150967 E=     -404.4370589806 steps=  697 RMS= 0.95855E-03 Markov E=    -409.0922338     t=   617928.1
Qu     150968 E=     -406.6214364162 steps=  470 RMS= 0.70639E-03 Markov E=    -409.0922338     t=   617929.7
Qu     150969 E=     -396.1246541448 steps=  613 RMS= 0.67910E-03 Markov E=    -409.0922338     t=   617932.0
Qu     150970 E=     -409.0922338862 steps=  543 RMS= 0.91356E-03 Markov E=    -409.0922338     t=   617933.9
Qu     150971 E=     -404.9960281949 steps=  476 RMS= 0.81462E-03 Markov E=    -409.0922339     t=   617935.5
Qu     150972 E=     -408.2343221486 steps=  423 RMS= 0.96572E-03 Markov E=    -409.0922339     t=   617936.8
Qu     150973 E=     -405.1453426966 steps=  460 RMS= 0.98843E-03 Markov E=    -409.0922339     t=   617938.4
Qu     150974 E=     -405.1453446913 steps=  503 RMS= 0.82020E-03 Markov E=    -409.0922339     t=   617940.1
Qu     150975 E=     -405.1453332247 steps=  538 RMS= 0.94038E-03 Markov E=    -409.0922339     t=   617942.0
Qu     150976 E=     -409.0922183083 steps=  369 RMS= 0.88654E-03 Markov E=    -409.0922339     t=   617943.1
Qu     150977 E=     -395.2323094305 steps=  636 RMS= 0.88294E-03 Markov E=    -409.0922183     t=   617945.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150978  did not converge
Qu     150978 E=     -387.9257807361 steps=  982 RMS=  43.492     Markov E=    -409.0922183     t=   617949.8
Qu     150979 E=     -405.1468607361 steps=  959 RMS= 0.98875E-03 Markov E=    -409.0922183     t=   617953.9
Qu     150980 E=     -403.6970060077 steps=  515 RMS= 0.92206E-03 Markov E=    -409.0922183     t=   617955.7
Qu     150981 E=     -400.8139043219 steps=  438 RMS= 0.89207E-03 Markov E=    -403.6970060     t=   617957.1
Qu     150982 E=     -405.9269492295 steps=  653 RMS= 0.99704E-03 Markov E=    -403.6970060     t=   617959.6
Qu     150983 E=     -400.9356494784 steps=  720 RMS= 0.76869E-03 Markov E=    -405.9269492     t=   617962.5
Qu     150984 E=     -404.9960153934 steps=  541 RMS= 0.88316E-03 Markov E=    -405.9269492     t=   617964.5
Qu     150985 E=     -373.6918649866 steps=  628 RMS= 0.88344E-03 Markov E=    -404.9960154     t=   617966.8
Qu     150986 E=     -404.9959589554 steps=  515 RMS= 0.92155E-03 Markov E=    -404.9960154     t=   617968.6
Qu     150987 E=     -387.9180872717 steps= 1016 RMS= 0.99193E-03 Markov E=    -404.9959590     t=   617973.0
Qu     150988 E=     -405.1453270313 steps=  654 RMS= 0.98475E-03 Markov E=    -404.9959590     t=   617975.6
Qu     150989 E=     -405.1453448836 steps=  490 RMS= 0.97787E-03 Markov E=    -405.1453270     t=   617977.3
Qu     150990 E=     -404.4879899755 steps=  965 RMS= 0.84875E-03 Markov E=    -405.1453449     t=   617981.6
Qu     150991 E=     -405.1453035088 steps=  466 RMS= 0.86136E-03 Markov E=    -404.4879900     t=   617983.1
Qu     150992 E=     -405.1453441668 steps=  556 RMS= 0.84903E-03 Markov E=    -405.1453035     t=   617985.1
Qu     150993 E=     -405.1453320764 steps=  503 RMS= 0.90857E-03 Markov E=    -405.1453442     t=   617986.9
Qu     150994 E=     -403.6969991709 steps=  508 RMS= 0.87376E-03 Markov E=    -405.1453321     t=   617988.6
Qu     150995 E=     -387.4101268444 steps=  879 RMS= 0.99212E-03 Markov E=    -403.6969992     t=   617992.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  150996  did not converge
Qu     150996 E=     -405.1470479509 steps=  982 RMS= 0.48832E-02 Markov E=    -403.6969992     t=   617996.8
Qu     150997 E=     -409.0922298070 steps=  535 RMS= 0.99810E-03 Markov E=    -405.1470480     t=   617998.8
Qu     150998 E=     -394.3900974574 steps=  681 RMS= 0.88255E-03 Markov E=    -409.0922298     t=   618001.5
Qu     150999 E=     -388.9101375413 steps=  641 RMS= 0.76663E-03 Markov E=    -409.0922298     t=   618004.0
Qu     151000 E=     -394.9852688861 steps=  918 RMS= 0.94601E-03 Markov E=    -409.0922298     t=   618007.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     151001 E=     -405.1453330398 steps=  536 RMS= 0.89995E-03 Markov E=    -409.0922298     t=   618009.9
Qu     151002 E=     7824.4177471389 steps=  732 RMS= 0.95394E-03 Markov E=    -405.1453330     t=   618012.9
Qu     151003 E=     -383.9930949438 steps=  729 RMS= 0.80893E-03 Markov E=    -405.1453330     t=   618015.9
Qu     151004 E=   147674.7835312099 steps= 4435 RMS= 0.54931E-03 Markov E=    -405.1453330     t=   618039.7
Qu     151005 E=     -400.5318768307 steps=  780 RMS= 0.48114E-03 Markov E=    -405.1453330     t=   618043.0
Qu     151006 E=     -405.1453469096 steps=  461 RMS= 0.71322E-03 Markov E=    -405.1453330     t=   618044.5
Qu     151007 E=     -398.1285053074 steps=  800 RMS= 0.82057E-03 Markov E=    -405.1453469     t=   618047.9
Qu     151008 E=     -405.1452613302 steps=  818 RMS= 0.70106E-03 Markov E=    -405.1453469     t=   618051.4
Qu     151009 E=     -405.1453480455 steps=  572 RMS= 0.80916E-03 Markov E=    -405.1452613     t=   618053.5
Qu     151010 E=     -405.1453242710 steps=  465 RMS= 0.98508E-03 Markov E=    -405.1453480     t=   618055.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151011  did not converge
Qu     151011 E=     -393.7797324569 steps=  991 RMS= 0.15316E-01 Markov E=    -405.1453243     t=   618059.5
WARNING - Quench  151012  did not converge
Qu     151012 E= 19785685.0884038400 steps=10000 RMS=  62.230     Markov E=    -405.1453243     t=   618116.6
Qu     151013 E=     -405.1453453543 steps=  494 RMS= 0.98411E-03 Markov E=    -405.1453243     t=   618118.3
Qu     151014 E=     -387.6885086669 steps=  550 RMS= 0.97288E-03 Markov E=    -405.1453454     t=   618120.3
Qu     151015 E=     -401.5671256503 steps=  420 RMS= 0.90261E-03 Markov E=    -405.1453454     t=   618121.6
Qu     151016 E=     -405.1452982883 steps=  461 RMS= 0.97392E-03 Markov E=    -401.5671257     t=   618123.2
Qu     151017 E=     -405.1452763759 steps=  712 RMS= 0.90892E-03 Markov E=    -405.1452983     t=   618126.1
Qu     151018 E=     -405.1453627923 steps= 1066 RMS= 0.53656E-03 Markov E=    -405.1452764     t=   618130.7
Qu     151019 E=     -405.1453424313 steps=  500 RMS= 0.94052E-03 Markov E=    -405.1453628     t=   618132.4
Qu     151020 E=     -389.3026081576 steps=  907 RMS= 0.94661E-03 Markov E=    -405.1453424     t=   618136.2
Qu     151021 E=     -404.4911570834 steps=  865 RMS= 0.95555E-03 Markov E=    -405.1453424     t=   618139.9
Qu     151022 E=     -379.6376461654 steps= 1047 RMS= 0.63478E-03 Markov E=    -404.4911571     t=   618144.5
Qu     151023 E=     -405.1453128372 steps=  705 RMS= 0.91829E-03 Markov E=    -404.4911571     t=   618147.4
Qu     151024 E=     -401.5012950521 steps=  749 RMS= 0.85295E-03 Markov E=    -405.1453128     t=   618150.5
Qu     151025 E=     -405.9256255718 steps=  362 RMS= 0.95722E-03 Markov E=    -405.1453128     t=   618151.6
WARNING - Quench  151026  did not converge
Qu     151026 E=  1003925.7303501010 steps=10000 RMS=  9.0565     Markov E=    -405.9256256     t=   618206.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151027  did not converge
Qu     151027 E=   407362.7278972237 steps= 8467 RMS= 0.14818E-01 Markov E=    -405.9256256     t=   618253.8
Qu     151028 E=     -404.9958751606 steps=  428 RMS= 0.99097E-03 Markov E=    -405.9256256     t=   618255.2
Qu     151029 E=     -405.9256311482 steps=  408 RMS= 0.95327E-03 Markov E=    -405.9256256     t=   618256.5
Qu     151030 E=     -406.3769970362 steps=  499 RMS= 0.81796E-03 Markov E=    -405.9256311     t=   618258.2
Qu     151031 E=     -397.0805203361 steps=  545 RMS= 0.74429E-03 Markov E=    -406.3769970     t=   618260.1
Qu     151032 E=     -395.5174076437 steps=  595 RMS= 0.98155E-03 Markov E=    -406.3769970     t=   618262.4
Qu     151033 E=     -406.8903096407 steps=  507 RMS= 0.80250E-03 Markov E=    -406.3769970     t=   618264.2
Qu     151034 E=     -398.5027165217 steps=  412 RMS= 0.90823E-03 Markov E=    -406.8903096     t=   618265.5
Qu     151035 E=     -406.8902778256 steps=  362 RMS= 0.82607E-03 Markov E=    -406.8903096     t=   618266.5
Qu     151036 E=     -393.2664960817 steps=  516 RMS= 0.91142E-03 Markov E=    -406.8902778     t=   618268.3
WARNING - Quench  151037  did not converge
Qu     151037 E=  1644854.8967917480 steps=10000 RMS= 0.56594     Markov E=    -406.8902778     t=   618323.3
Qu     151038 E=     -401.8780451955 steps=  583 RMS= 0.94358E-03 Markov E=    -406.8902778     t=   618325.5
Qu     151039 E=     -398.6516447883 steps=  490 RMS= 0.86218E-03 Markov E=    -406.8902778     t=   618327.2
Qu     151040 E=     -397.0851164104 steps=  582 RMS= 0.98867E-03 Markov E=    -406.8902778     t=   618329.3
Qu     151041 E=     -399.4834719736 steps=  498 RMS= 0.95319E-03 Markov E=    -406.8902778     t=   618331.1
Qu     151042 E=     -401.2893154654 steps=  665 RMS= 0.77536E-03 Markov E=    -406.8902778     t=   618333.7
Qu     151043 E=     -389.6269488913 steps=  759 RMS= 0.75364E-03 Markov E=    -406.8902778     t=   618336.8
Qu     151044 E=     -406.8902970505 steps=  301 RMS= 0.83350E-03 Markov E=    -406.8902778     t=   618337.6
Qu     151045 E=     -403.0974770287 steps=  458 RMS= 0.82915E-03 Markov E=    -406.8902971     t=   618339.1
Qu     151046 E=     -389.0881282188 steps=  873 RMS= 0.80527E-03 Markov E=    -406.8902971     t=   618342.9
Qu     151047 E=     -399.4890100230 steps=  727 RMS= 0.98729E-03 Markov E=    -406.8902971     t=   618345.9
Qu     151048 E=     -398.5027305257 steps=  596 RMS= 0.82346E-03 Markov E=    -406.8902971     t=   618348.2
Qu     151049 E=   147618.0613915425 steps= 7135 RMS= 0.56809E-03 Markov E=    -406.8902971     t=   618386.6
Qu     151050 E=     -399.4834936117 steps=  466 RMS= 0.92013E-03 Markov E=    -406.8902971     t=   618388.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     151051 E=     -406.8903050766 steps=  358 RMS= 0.90600E-03 Markov E=    -406.8902971     t=   618389.2
Qu     151052 E=     -403.0974784495 steps=  489 RMS= 0.69917E-03 Markov E=    -406.8903051     t=   618390.9
Qu     151053 E=     -403.0974267686 steps=  304 RMS= 0.78758E-03 Markov E=    -403.0974784     t=   618391.7
WARNING - Quench  151054  did not converge
Qu     151054 E=  1740586.5233658790 steps=10000 RMS= 0.22680     Markov E=    -403.0974268     t=   618446.6
Qu     151055 E=     -399.4834562993 steps=  591 RMS= 0.80632E-03 Markov E=    -403.0974268     t=   618448.9
Qu     151056 E=     -399.1335901141 steps=  689 RMS= 0.61541E-03 Markov E=    -403.0974268     t=   618451.6
Qu     151057 E=     3287.8456222430 steps=  911 RMS= 0.82815E-03 Markov E=    -403.0974268     t=   618455.4
Qu     151058 E=     -399.4835014160 steps=  585 RMS= 0.91748E-03 Markov E=    -403.0974268     t=   618457.6
Qu     151059 E=     -399.5076396699 steps=  582 RMS= 0.94129E-03 Markov E=    -403.0974268     t=   618459.7
Qu     151060 E=     -396.5607536487 steps=  575 RMS= 0.98234E-03 Markov E=    -403.0974268     t=   618461.9
Qu     151061 E=     -403.2406282263 steps=  436 RMS= 0.86446E-03 Markov E=    -403.0974268     t=   618463.3
Qu     151062 E=     -399.4834701312 steps=  395 RMS= 0.73674E-03 Markov E=    -403.2406282     t=   618464.5
Qu     151063 E=     -399.4834229287 steps=  790 RMS= 0.81610E-03 Markov E=    -403.2406282     t=   618467.8
WARNING - Quench  151064  did not converge
Qu     151064 E=   971913.4275684707 steps=10000 RMS= 0.47966     Markov E=    -403.2406282     t=   618522.0
Qu     151065 E=     -394.8775347255 steps=  747 RMS= 0.86498E-03 Markov E=    -403.2406282     t=   618525.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151066  did not converge
Qu     151066 E=   557870.4469299138 steps= 7014 RMS= 0.14970E-01 Markov E=    -403.2406282     t=   618563.8
Qu     151067 E=     -399.4834622145 steps=  491 RMS= 0.86544E-03 Markov E=    -403.2406282     t=   618565.5
Qu     151068 E=     -399.4834914610 steps=  460 RMS= 0.87376E-03 Markov E=    -403.2406282     t=   618567.0
Qu     151069 E=     -399.4835046567 steps=  444 RMS= 0.87791E-03 Markov E=    -403.2406282     t=   618568.5
Qu     151070 E=     -388.0614206616 steps=  971 RMS= 0.90735E-03 Markov E=    -403.2406282     t=   618572.7
Qu     151071 E=     -403.2406383712 steps=  684 RMS= 0.85376E-03 Markov E=    -403.2406282     t=   618575.5
Qu     151072 E=     -385.3245383936 steps=  688 RMS= 0.80418E-03 Markov E=    -403.2406384     t=   618578.1
Qu     151073 E=     -403.2406264102 steps=  322 RMS= 0.93754E-03 Markov E=    -403.2406384     t=   618579.0
Qu     151074 E=     -403.2967931841 steps=  915 RMS= 0.69425E-03 Markov E=    -403.2406264     t=   618582.8
Qu     151075 E=     -393.1867840688 steps=  461 RMS= 0.88679E-03 Markov E=    -403.2967932     t=   618584.4
Qu     151076 E=     -406.3769847939 steps=  450 RMS= 0.95101E-03 Markov E=    -403.2967932     t=   618585.8
Qu     151077 E=     -387.2697506561 steps=  696 RMS= 0.97099E-03 Markov E=    -406.3769848     t=   618588.6
Qu     151078 E=     -399.4834953937 steps=  452 RMS= 0.98141E-03 Markov E=    -406.3769848     t=   618590.1
Qu     151079 E=     -399.1307354102 steps=  504 RMS= 0.94796E-03 Markov E=    -406.3769848     t=   618591.8
Qu     151080 E=     -401.2503764316 steps=  407 RMS= 0.97904E-03 Markov E=    -406.3769848     t=   618593.1
Qu     151081 E=     -406.8903089883 steps=  438 RMS= 0.96675E-03 Markov E=    -406.3769848     t=   618594.5
Qu     151082 E=     -406.8903133181 steps=  322 RMS= 0.87584E-03 Markov E=    -406.8903090     t=   618595.4
Qu     151083 E=     -390.7871520973 steps=  421 RMS= 0.87250E-03 Markov E=    -406.8903133     t=   618596.7
Qu     151084 E=     -386.1070194769 steps=  855 RMS= 0.91036E-03 Markov E=    -406.8903133     t=   618600.3
Qu     151085 E=     -388.9659936372 steps=  797 RMS= 0.60855E-03 Markov E=    -406.8903133     t=   618603.6
Qu     151086 E=     -398.2502193580 steps=  631 RMS= 0.92945E-03 Markov E=    -406.8903133     t=   618606.0
Qu     151087 E=     -386.2795726912 steps=  681 RMS= 0.80005E-03 Markov E=    -406.8903133     t=   618608.7
Qu     151088 E=     -406.8903012504 steps=  294 RMS= 0.99962E-03 Markov E=    -406.8903133     t=   618609.4
Qu     151089 E=     -399.5145349350 steps=  718 RMS= 0.83232E-03 Markov E=    -406.8903013     t=   618612.3
Qu     151090 E=     -386.2548936447 steps=  765 RMS= 0.98843E-03 Markov E=    -406.8903013     t=   618615.5
Qu     151091 E=     -406.8902962549 steps=  401 RMS= 0.93675E-03 Markov E=    -406.8903013     t=   618616.7
Qu     151092 E=     -406.8902861824 steps=  294 RMS= 0.78645E-03 Markov E=    -406.8902963     t=   618617.5
Qu     151093 E=     -401.1041776979 steps=  419 RMS= 0.98200E-03 Markov E=    -406.8902862     t=   618618.9
Qu     151094 E=     -403.2406405269 steps=  479 RMS= 0.99799E-03 Markov E=    -406.8902862     t=   618620.5
Qu     151095 E=     -398.7535800893 steps=  698 RMS= 0.91578E-03 Markov E=    -406.8902862     t=   618623.3
Qu     151096 E=     -396.1472262071 steps=  786 RMS= 0.65382E-03 Markov E=    -406.8902862     t=   618626.6
Qu     151097 E=     -386.0233605688 steps=  744 RMS= 0.86560E-03 Markov E=    -406.8902862     t=   618629.6
Qu     151098 E=     -395.2319452413 steps=  690 RMS= 0.80691E-03 Markov E=    -406.8902862     t=   618632.3
Qu     151099 E=     -396.6302981948 steps=  712 RMS= 0.81847E-03 Markov E=    -406.8902862     t=   618635.2
Qu     151100 E=     -401.7166045651 steps=  722 RMS= 0.99351E-03 Markov E=    -406.8902862     t=   618638.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     151101 E=     -395.3728645150 steps=  874 RMS= 0.87185E-03 Markov E=    -406.8902862     t=   618641.7
Qu     151102 E=     -397.0851895272 steps=  669 RMS= 0.48421E-03 Markov E=    -406.8902862     t=   618644.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151103  did not converge
Qu     151103 E=   418588.9837760495 steps= 7779 RMS= 0.31974E-02 Markov E=    -406.8902862     t=   618686.3
Qu     151104 E=     -406.6492927214 steps=  410 RMS= 0.88778E-03 Markov E=    -406.8902862     t=   618687.5
Qu     151105 E=     -390.2264917267 steps=  482 RMS= 0.95929E-03 Markov E=    -406.6492927     t=   618689.1
Qu     151106 E=     -408.0307716757 steps=  389 RMS= 0.83065E-03 Markov E=    -406.6492927     t=   618690.3
Qu     151107 E=     -404.6773851784 steps=  425 RMS= 0.88394E-03 Markov E=    -408.0307717     t=   618691.6
Qu     151108 E=     -400.6828166139 steps=  495 RMS= 0.92334E-03 Markov E=    -408.0307717     t=   618693.3
Qu     151109 E=     -408.0307971392 steps=  400 RMS= 0.99293E-03 Markov E=    -408.0307717     t=   618694.5
Qu     151110 E=     -408.0307876525 steps=  324 RMS= 0.98431E-03 Markov E=    -408.0307971     t=   618695.4
Qu     151111 E=     -404.6773672004 steps=  405 RMS= 0.99736E-03 Markov E=    -408.0307877     t=   618696.7
Qu     151112 E=     -400.6828244770 steps=  520 RMS= 0.93188E-03 Markov E=    -408.0307877     t=   618698.5
Qu     151113 E=     -389.1330622195 steps=  763 RMS= 0.91022E-03 Markov E=    -408.0307877     t=   618701.6
Qu     151114 E=     -399.8030198317 steps=  628 RMS= 0.97783E-03 Markov E=    -408.0307877     t=   618704.1
Qu     151115 E=     -386.9966857419 steps=  838 RMS= 0.83594E-03 Markov E=    -408.0307877     t=   618707.6
Qu     151116 E=     -398.2226109853 steps=  635 RMS= 0.88301E-03 Markov E=    -408.0307877     t=   618710.1
Qu     151117 E=     -408.0308071474 steps=  345 RMS= 0.86335E-03 Markov E=    -408.0307877     t=   618711.1
Qu     151118 E=     -394.7076709984 steps=  531 RMS= 0.91528E-03 Markov E=    -408.0308071     t=   618713.0
Qu     151119 E=     -400.7847516123 steps=  585 RMS= 0.75954E-03 Markov E=    -408.0308071     t=   618715.1
Qu     151120 E=     -408.0308036285 steps=  346 RMS= 0.96854E-03 Markov E=    -408.0308071     t=   618716.1
Qu     151121 E=     -392.8916404002 steps=  472 RMS= 0.99142E-03 Markov E=    -408.0308036     t=   618717.7
Qu     151122 E=     -404.6773968985 steps=  467 RMS= 0.86665E-03 Markov E=    -408.0308036     t=   618719.3
Qu     151123 E=     -384.9913305143 steps=  875 RMS= 0.93087E-03 Markov E=    -408.0308036     t=   618723.0
Qu     151124 E=     -402.8535221693 steps=  648 RMS= 0.99761E-03 Markov E=    -408.0308036     t=   618725.5
Qu     151125 E=     -401.6378453048 steps=  374 RMS= 0.99846E-03 Markov E=    -408.0308036     t=   618726.6
Qu     151126 E=     -400.7156615667 steps=  547 RMS= 0.79772E-03 Markov E=    -408.0308036     t=   618728.6
Qu     151127 E=     -404.8039558052 steps=  691 RMS= 0.63835E-03 Markov E=    -408.0308036     t=   618731.4
Qu     151128 E=     -408.0308206015 steps=  647 RMS= 0.93545E-03 Markov E=    -408.0308036     t=   618733.9
Qu     151129 E=     -400.6827457508 steps=  550 RMS= 0.94015E-03 Markov E=    -408.0308206     t=   618736.0
Qu     151130 E=     -408.8368202597 steps=  486 RMS= 0.88259E-03 Markov E=    -408.0308206     t=   618737.6
Qu     151131 E=     -385.4316654609 steps=  843 RMS= 0.91115E-03 Markov E=    -408.8368203     t=   618741.2
Qu     151132 E=     -402.4109009735 steps=  479 RMS= 0.94708E-03 Markov E=    -408.8368203     t=   618742.8
Qu     151133 E=     -408.8368369375 steps=  316 RMS= 0.79273E-03 Markov E=    -408.8368203     t=   618743.7
Qu     151134 E=     -408.0308162700 steps=  402 RMS= 0.77930E-03 Markov E=    -408.8368369     t=   618744.9
Qu     151135 E=     -399.8434607126 steps=  612 RMS= 0.94152E-03 Markov E=    -408.0308163     t=   618747.2
Qu     151136 E=     -398.7536117646 steps=  639 RMS= 0.96031E-03 Markov E=    -408.0308163     t=   618749.7
Qu     151137 E=     -408.0308036624 steps=  493 RMS= 0.96061E-03 Markov E=    -408.0308163     t=   618751.4
Qu     151138 E=     -408.0308044930 steps=  383 RMS= 0.99829E-03 Markov E=    -408.0308037     t=   618752.5
Qu     151139 E=     -384.3121947335 steps=  469 RMS= 0.90304E-03 Markov E=    -408.0308045     t=   618754.1
Qu     151140 E=     -408.0308180037 steps=  449 RMS= 0.98760E-03 Markov E=    -408.0308045     t=   618755.5
Qu     151141 E=     -395.3809501243 steps=  708 RMS= 0.73089E-03 Markov E=    -408.0308180     t=   618758.3
Qu     151142 E=     -394.1459420774 steps=  613 RMS= 0.86538E-03 Markov E=    -408.0308180     t=   618760.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151143  did not converge
Qu     151143 E=   557951.8921131463 steps= 6244 RMS= 0.10453E-01 Markov E=    -408.0308180     t=   618789.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151144  did not converge
Qu     151144 E=   919924.7964784268 steps= 8793 RMS= 0.62705E-02 Markov E=    -408.0308180     t=   618829.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151145  did not converge
Qu     151145 E=   407358.5426708980 steps= 5309 RMS= 0.46910E-02 Markov E=    -408.0308180     t=   618853.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151146  did not converge
Qu     151146 E=   942165.8186515074 steps= 8011 RMS= 0.18053E-01 Markov E=    -408.0308180     t=   618889.5
Qu     151147 E=     -400.6828118162 steps=  462 RMS= 0.68022E-03 Markov E=    -408.0308180     t=   618890.9
Qu     151148 E=     -394.4166879078 steps=  630 RMS= 0.96928E-03 Markov E=    -408.0308180     t=   618893.0
Qu     151149 E=     -398.1514710229 steps=  534 RMS= 0.97238E-03 Markov E=    -408.0308180     t=   618894.7
Qu     151150 E=     -391.0024130795 steps=  637 RMS= 0.99235E-03 Markov E=    -408.0308180     t=   618896.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     151151 E=     -408.0308138324 steps=  394 RMS= 0.98220E-03 Markov E=    -408.0308180     t=   618897.9
Qu     151152 E=     -386.8532957985 steps=  502 RMS= 0.71271E-03 Markov E=    -408.0308138     t=   618899.4
Qu     151153 E=     -400.4981709646 steps=  687 RMS= 0.96577E-03 Markov E=    -408.0308138     t=   618901.7
Qu     151154 E=     -404.5755648082 steps=  326 RMS= 0.94084E-03 Markov E=    -408.0308138     t=   618902.5
Qu     151155 E=     -408.0308023728 steps=  360 RMS= 0.91996E-03 Markov E=    -408.0308138     t=   618903.5
Qu     151156 E=     -404.6792051406 steps=  595 RMS= 0.95944E-03 Markov E=    -408.0308024     t=   618905.4
Qu     151157 E=     -399.9920064624 steps=  422 RMS= 0.93327E-03 Markov E=    -408.0308024     t=   618906.6
Qu     151158 E=     -408.0308147540 steps=  364 RMS= 0.82907E-03 Markov E=    -408.0308024     t=   618907.6
Qu     151159 E=     -400.0450137625 steps=  530 RMS= 0.99562E-03 Markov E=    -408.0308148     t=   618909.3
Qu     151160 E=     -408.8368190209 steps=  371 RMS= 0.86460E-03 Markov E=    -408.0308148     t=   618910.3
Qu     151161 E=     -400.9430336864 steps=  543 RMS= 0.95949E-03 Markov E=    -408.8368190     t=   618912.0
Qu     151162 E=     -398.0722499330 steps=  414 RMS= 0.90138E-03 Markov E=    -408.8368190     t=   618913.1
Qu     151163 E=     -400.7154392671 steps=  545 RMS= 0.92781E-03 Markov E=    -408.8368190     t=   618914.9
Qu     151164 E=     -400.0201022432 steps=  398 RMS= 0.98772E-03 Markov E=    -408.8368190     t=   618916.0
Qu     151165 E=     -404.5520796864 steps=  613 RMS= 0.77401E-03 Markov E=    -408.8368190     t=   618918.0
Qu     151166 E=     -400.7151171766 steps=  696 RMS= 0.98864E-03 Markov E=    -408.8368190     t=   618920.3
Qu     151167 E=     -385.0801928382 steps=  516 RMS= 0.92817E-03 Markov E=    -408.8368190     t=   618921.9
Qu     151168 E=     -404.5520781781 steps=  477 RMS= 0.96381E-03 Markov E=    -408.8368190     t=   618923.3
Qu     151169 E=     -385.1615767223 steps=  938 RMS= 0.71430E-03 Markov E=    -408.8368190     t=   618926.8
Qu     151170 E=     -404.5520147184 steps=  461 RMS= 0.96113E-03 Markov E=    -408.8368190     t=   618928.1
Qu     151171 E=     -400.7154131275 steps=  511 RMS= 0.77879E-03 Markov E=    -408.8368190     t=   618929.7
Qu     151172 E=     -408.8368106727 steps=  395 RMS= 0.98189E-03 Markov E=    -408.8368190     t=   618930.8
Qu     151173 E=     -384.8554961963 steps=  815 RMS= 0.95870E-03 Markov E=    -408.8368107     t=   618933.7
Qu     151174 E=     -379.1059488977 steps=  974 RMS= 0.82744E-03 Markov E=    -408.8368107     t=   618937.2
Qu     151175 E=     -386.1704432082 steps= 1084 RMS= 0.84595E-03 Markov E=    -408.8368107     t=   618941.3
Qu     151176 E=     -390.1844655734 steps=  749 RMS= 0.83870E-03 Markov E=    -408.8368107     t=   618943.9
Qu     151177 E=     -404.2605362703 steps=  481 RMS= 0.99803E-03 Markov E=    -408.8368107     t=   618945.3
Qu     151178 E=     -400.7154516594 steps=  584 RMS= 0.86078E-03 Markov E=    -408.8368107     t=   618947.3
Qu     151179 E=     -408.8368063043 steps=  351 RMS= 0.86919E-03 Markov E=    -408.8368107     t=   618948.2
Qu     151180 E=     -394.0802883477 steps=  814 RMS= 0.88041E-03 Markov E=    -408.8368063     t=   618951.1
Qu     151181 E=     -400.7154357896 steps=  592 RMS= 0.77649E-03 Markov E=    -408.8368063     t=   618953.0
Qu     151182 E=     -398.0722641576 steps=  485 RMS= 0.93855E-03 Markov E=    -408.8368063     t=   618954.4
Qu     151183 E=     -400.4441718917 steps=  670 RMS= 0.76873E-03 Markov E=    -408.8368063     t=   618956.7
Qu     151184 E=     -400.2604100139 steps=  819 RMS= 0.99662E-03 Markov E=    -408.8368063     t=   618959.6
Qu     151185 E=     -387.0577744843 steps=  773 RMS= 0.95521E-03 Markov E=    -408.8368063     t=   618962.3
Qu     151186 E=     -404.7949583647 steps=  570 RMS= 0.94005E-03 Markov E=    -408.8368063     t=   618964.2
Qu     151187 E=     -400.7231248922 steps=  654 RMS= 0.85450E-03 Markov E=    -408.8368063     t=   618966.3
Qu     151188 E=     -400.7153486035 steps=  382 RMS= 0.85511E-03 Markov E=    -408.8368063     t=   618967.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151189  did not converge
Qu     151189 E=  1014870.6311028820 steps= 6960 RMS= 0.91916E-01 Markov E=    -408.8368063     t=   618998.7
Qu     151190 E=     -387.5838659274 steps=  514 RMS= 0.99383E-03 Markov E=    -408.8368063     t=   619000.3
Qu     151191 E=     -392.5964467957 steps=  563 RMS= 0.95346E-03 Markov E=    -408.8368063     t=   619002.1
Qu     151192 E=     -384.7712730438 steps=  723 RMS= 0.95440E-03 Markov E=    -408.8368063     t=   619004.6
Qu     151193 E=     -393.6279174000 steps=  777 RMS= 0.98143E-03 Markov E=    -408.8368063     t=   619007.2
Qu     151194 E=     -399.2972175368 steps=  801 RMS= 0.99258E-03 Markov E=    -408.8368063     t=   619010.1
Qu     151195 E=     -400.7231117271 steps=  672 RMS= 0.86410E-03 Markov E=    -408.8368063     t=   619012.3
Qu     151196 E=     -408.8367644242 steps=  325 RMS= 0.95118E-03 Markov E=    -408.8368063     t=   619013.1
Qu     151197 E=     -404.5520884265 steps=  407 RMS= 0.82901E-03 Markov E=    -408.8367644     t=   619014.3
Qu     151198 E=     -391.5723549286 steps=  506 RMS= 0.95331E-03 Markov E=    -408.8367644     t=   619015.8
Qu     151199 E=     -408.8368033625 steps=  340 RMS= 0.89098E-03 Markov E=    -408.8367644     t=   619016.7
Qu     151200 E=     -397.0708442365 steps=  808 RMS= 0.99054E-03 Markov E=    -408.8368034     t=   619019.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     151201 E=     -389.6266051429 steps=  396 RMS= 0.99316E-03 Markov E=    -408.8368034     t=   619020.7
Qu     151202 E=     -394.7130585183 steps=  439 RMS= 0.74097E-03 Markov E=    -408.8368034     t=   619022.0
Qu     151203 E=     -389.5071152489 steps=  687 RMS= 0.95048E-03 Markov E=    -408.8368034     t=   619024.3
Qu     151204 E=     -404.5520094251 steps=  527 RMS= 0.97525E-03 Markov E=    -408.8368034     t=   619026.0
Qu     151205 E=     -400.7153606609 steps=  499 RMS= 0.89086E-03 Markov E=    -408.8368034     t=   619027.5
Qu     151206 E=     -400.7154031937 steps=  769 RMS= 0.83465E-03 Markov E=    -408.8368034     t=   619030.1
Qu     151207 E=     -408.8368242173 steps=  344 RMS= 0.84172E-03 Markov E=    -408.8368034     t=   619031.0
Qu     151208 E=     -388.5910351386 steps=  911 RMS= 0.97380E-03 Markov E=    -408.8368242     t=   619034.3
Qu     151209 E=     -397.4232029873 steps=  506 RMS= 0.82991E-03 Markov E=    -408.8368242     t=   619035.8
Qu     151210 E=     -400.7151673494 steps=  753 RMS= 0.95161E-03 Markov E=    -408.8368242     t=   619038.4
Qu     151211 E=     -399.4975503546 steps=  339 RMS= 0.84690E-03 Markov E=    -408.8368242     t=   619039.3
Qu     151212 E=     -408.8368186624 steps=  475 RMS= 0.90285E-03 Markov E=    -408.8368242     t=   619040.7
Qu     151213 E=     -403.3104649452 steps=  445 RMS= 0.92217E-03 Markov E=    -408.8368187     t=   619042.0
Qu     151214 E=     -396.3567154251 steps=  656 RMS= 0.94825E-03 Markov E=    -408.8368187     t=   619044.2
Qu     151215 E=     -408.8368177562 steps=  353 RMS= 0.82671E-03 Markov E=    -408.8368187     t=   619045.1
Qu     151216 E=     2107.7656095130 steps=  440 RMS= 0.92664E-03 Markov E=    -408.8368178     t=   619046.4
Qu     151217 E=     -408.8367694072 steps=  274 RMS= 0.96661E-03 Markov E=    -408.8368178     t=   619047.1
Qu     151218 E=     -400.7153931936 steps=  571 RMS= 0.99067E-03 Markov E=    -408.8367694     t=   619048.9
Qu     151219 E=     -396.5434857491 steps=  705 RMS= 0.73806E-03 Markov E=    -408.8367694     t=   619051.4
Qu     151220 E=     -385.6820434090 steps=  865 RMS= 0.78074E-03 Markov E=    -408.8367694     t=   619054.4
Qu     151221 E=     -397.4475563622 steps=  966 RMS= 0.88325E-03 Markov E=    -408.8367694     t=   619057.8
Qu     151222 E=     -400.0201244658 steps=  451 RMS= 0.89697E-03 Markov E=    -408.8367694     t=   619059.1
Qu     151223 E=     -406.4981274837 steps=  737 RMS= 0.68335E-03 Markov E=    -408.8367694     t=   619061.7
Qu     151224 E=     -400.7154331655 steps=  519 RMS= 0.84993E-03 Markov E=    -408.8367694     t=   619063.3
Qu     151225 E=     -379.2296963025 steps=  620 RMS= 0.92915E-03 Markov E=    -408.8367694     t=   619065.3
Qu     151226 E=     -408.8368252562 steps=  406 RMS= 0.81199E-03 Markov E=    -408.8367694     t=   619066.4
Qu     151227 E=     -400.7190493171 steps=  712 RMS= 0.89886E-03 Markov E=    -408.8368253     t=   619068.8
Qu     151228 E=     -408.8367868630 steps=  318 RMS= 0.83360E-03 Markov E=    -408.8368253     t=   619069.7
Qu     151229 E=     -400.7153972846 steps=  601 RMS= 0.91822E-03 Markov E=    -408.8367869     t=   619071.6
Qu     151230 E=     -408.8367845300 steps=  345 RMS= 0.98597E-03 Markov E=    -408.8367869     t=   619072.5
Qu     151231 E=     -389.8928606111 steps=  491 RMS= 0.95917E-03 Markov E=    -408.8367845     t=   619074.0
Qu     151232 E=     -393.2992710039 steps=  603 RMS= 0.92820E-03 Markov E=    -408.8367845     t=   619075.9
Qu     151233 E=     -404.5520892108 steps=  463 RMS= 0.75893E-03 Markov E=    -408.8367845     t=   619077.3
Qu     151234 E=     -408.8368288331 steps=  338 RMS= 0.66813E-03 Markov E=    -408.8367845     t=   619078.2
WARNING - Quench  151235  did not converge
Qu     151235 E=   919930.1948209936 steps=10000 RMS=  2.5597     Markov E=    -408.8368288     t=   619122.6
Qu     151236 E=     -408.8368243223 steps=  371 RMS= 0.85531E-03 Markov E=    -408.8368288     t=   619123.6
Qu     151237 E=     -408.8368161366 steps=  326 RMS= 0.89849E-03 Markov E=    -408.8368243     t=   619124.4
Qu     151238 E=     -406.5408460838 steps=  813 RMS= 0.95759E-03 Markov E=    -408.8368161     t=   619127.3
Qu     151239 E=     -402.0888411114 steps=  567 RMS= 0.92914E-03 Markov E=    -406.5408461     t=   619129.1
Qu     151240 E=     2084.3912693822 steps=  431 RMS= 0.71910E-03 Markov E=    -406.5408461     t=   619130.3
Qu     151241 E=     -406.4386426532 steps=  273 RMS= 0.91034E-03 Markov E=    -406.5408461     t=   619131.0
Qu     151242 E=     -406.4386626557 steps=  508 RMS= 0.82125E-03 Markov E=    -406.4386427     t=   619132.6
Qu     151243 E=     -403.2755079578 steps=  486 RMS= 0.93536E-03 Markov E=    -406.4386627     t=   619134.0
Qu     151244 E=     2928.2975204505 steps=  762 RMS= 0.95569E-03 Markov E=    -403.2755080     t=   619136.7
Qu     151245 E=     -402.3173841475 steps=  438 RMS= 0.86601E-03 Markov E=    -403.2755080     t=   619138.0
Qu     151246 E=     -373.3439941490 steps=  692 RMS= 0.87107E-03 Markov E=    -402.3173841     t=   619140.3
Qu     151247 E=     -407.2013725352 steps=  440 RMS= 0.77667E-03 Markov E=    -402.3173841     t=   619141.6
Qu     151248 E=     -397.2607228000 steps=  632 RMS= 0.71845E-03 Markov E=    -407.2013725     t=   619143.6
Qu     151249 E=     -396.0359140117 steps=  518 RMS= 0.98707E-03 Markov E=    -407.2013725     t=   619145.2
Qu     151250 E=     -407.2013512047 steps=  334 RMS= 0.92874E-03 Markov E=    -407.2013725     t=   619146.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     151251 E=     -389.9141036317 steps=  581 RMS= 0.97501E-03 Markov E=    -407.2013512     t=   619148.0
Qu     151252 E=     -407.2013464775 steps=  318 RMS= 0.98156E-03 Markov E=    -407.2013512     t=   619148.8
Qu     151253 E=     -395.8839714650 steps=  492 RMS= 0.73954E-03 Markov E=    -407.2013465     t=   619150.3
Qu     151254 E=     -384.4997852989 steps=  640 RMS= 0.95376E-03 Markov E=    -407.2013465     t=   619152.4
Qu     151255 E=     -392.6682434834 steps=  707 RMS= 0.95152E-03 Markov E=    -407.2013465     t=   619154.7
Qu     151256 E=     -403.0639961348 steps=  497 RMS= 0.92874E-03 Markov E=    -407.2013465     t=   619156.2
Qu     151257 E=     -403.0639924814 steps=  481 RMS= 0.86760E-03 Markov E=    -407.2013465     t=   619157.7
Qu     151258 E=     -402.3178835631 steps=  772 RMS= 0.99082E-03 Markov E=    -407.2013465     t=   619160.3
Qu     151259 E=     -407.2013449504 steps=  342 RMS= 0.93178E-03 Markov E=    -407.2013465     t=   619161.2
Qu     151260 E=     -407.2013811613 steps=  414 RMS= 0.76239E-03 Markov E=    -407.2013450     t=   619162.4
Qu     151261 E=     -397.5931744505 steps=  390 RMS= 0.93730E-03 Markov E=    -407.2013812     t=   619163.4
Qu     151262 E=     -400.5905989612 steps=  777 RMS= 0.99863E-03 Markov E=    -407.2013812     t=   619166.1
Qu     151263 E=     -403.2755072346 steps=  422 RMS= 0.96464E-03 Markov E=    -407.2013812     t=   619167.3
Qu     151264 E=     -400.8295192467 steps= 1014 RMS= 0.90482E-03 Markov E=    -407.2013812     t=   619171.0
Qu     151265 E=     -392.3652788071 steps=  626 RMS= 0.59215E-03 Markov E=    -407.2013812     t=   619173.0
WARNING - Quench  151266  did not converge
Qu     151266 E=  1488111.0314755140 steps=10000 RMS= 0.12468     Markov E=    -407.2013812     t=   619218.1
Qu     151267 E=     -397.5932070247 steps=  433 RMS= 0.93374E-03 Markov E=    -407.2013812     t=   619219.4
Qu     151268 E=     -381.0314249534 steps=  776 RMS= 0.70996E-03 Markov E=    -407.2013812     t=   619221.9
Qu     151269 E=     -402.7206251213 steps=  473 RMS= 0.96436E-03 Markov E=    -407.2013812     t=   619223.3
Qu     151270 E=     -374.6606651201 steps= 1005 RMS= 0.91480E-03 Markov E=    -407.2013812     t=   619227.1
Qu     151271 E=     -402.2312854674 steps=  356 RMS= 0.82181E-03 Markov E=    -407.2013812     t=   619228.1
Qu     151272 E=     -403.0639869620 steps=  426 RMS= 0.88796E-03 Markov E=    -407.2013812     t=   619229.3
Qu     151273 E=     -383.9262662455 steps=  894 RMS= 0.72645E-03 Markov E=    -407.2013812     t=   619232.5
Qu     151274 E=     -395.5507844473 steps=  510 RMS= 0.90341E-03 Markov E=    -407.2013812     t=   619234.0
Qu     151275 E=     -403.0639848375 steps=  427 RMS= 0.92505E-03 Markov E=    -407.2013812     t=   619235.3
Qu     151276 E=     -389.8399807097 steps=  737 RMS= 0.98970E-03 Markov E=    -407.2013812     t=   619237.8
Qu     151277 E=     -407.2013802613 steps=  402 RMS= 0.90487E-03 Markov E=    -407.2013812     t=   619238.9
Qu     151278 E=     -377.4102403038 steps=  602 RMS= 0.93681E-03 Markov E=    -407.2013803     t=   619240.9
Qu     151279 E=     -403.0639806897 steps=  437 RMS= 0.96874E-03 Markov E=    -407.2013803     t=   619242.1
Qu     151280 E=     -397.5931892893 steps=  608 RMS= 0.96824E-03 Markov E=    -407.2013803     t=   619244.1
Qu     151281 E=     -395.6546456084 steps=  503 RMS= 0.98898E-03 Markov E=    -407.2013803     t=   619245.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151282  did not converge
Qu     151282 E=   418582.6530513513 steps= 6422 RMS= 0.34268E-02 Markov E=    -407.2013803     t=   619274.5
Qu     151283 E=     -403.0639254825 steps=  365 RMS= 0.94519E-03 Markov E=    -407.2013803     t=   619275.5
Qu     151284 E=     -403.0639822222 steps=  414 RMS= 0.91614E-03 Markov E=    -403.0639255     t=   619276.7
Qu     151285 E=     -402.2431631915 steps=  752 RMS= 0.90951E-03 Markov E=    -403.0639822     t=   619279.3
Qu     151286 E=     -403.0639991015 steps=  573 RMS= 0.99690E-03 Markov E=    -403.0639822     t=   619281.1
Qu     151287 E=     -390.5753889860 steps=  479 RMS= 0.88998E-03 Markov E=    -403.0639991     t=   619282.6
Qu     151288 E=     -405.5268191885 steps=  416 RMS= 0.68708E-03 Markov E=    -403.0639991     t=   619283.7
Qu     151289 E=     -399.4466024413 steps=  570 RMS= 0.95181E-03 Markov E=    -405.5268192     t=   619285.5
Qu     151290 E=     -404.4915354643 steps=  351 RMS= 0.79021E-03 Markov E=    -405.5268192     t=   619286.4
Qu     151291 E=     -396.3651328701 steps=  420 RMS= 0.87046E-03 Markov E=    -405.5268192     t=   619287.6
Qu     151292 E=     -381.0933719907 steps=  734 RMS= 0.94801E-03 Markov E=    -405.5268192     t=   619290.1
Qu     151293 E=     -395.5720002517 steps=  709 RMS= 0.82661E-03 Markov E=    -405.5268192     t=   619292.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151294  did not converge
Qu     151294 E=   418572.0268085125 steps= 4711 RMS= 0.34658E-02 Markov E=    -405.5268192     t=   619313.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151295  did not converge
Qu     151295 E=     -401.6058897456 steps=  986 RMS= 0.47864E-02 Markov E=    -405.5268192     t=   619317.5
Qu     151296 E=     -406.4768214478 steps=  587 RMS= 0.73382E-03 Markov E=    -405.5268192     t=   619319.4
Qu     151297 E=     -406.4767760539 steps=  420 RMS= 0.95932E-03 Markov E=    -406.4768214     t=   619320.6
Qu     151298 E=     -406.4768042062 steps=  426 RMS= 0.92095E-03 Markov E=    -406.4767761     t=   619321.8
Qu     151299 E=     -406.4767892945 steps=  448 RMS= 0.92077E-03 Markov E=    -406.4768042     t=   619323.1
Qu     151300 E=     -406.4768025448 steps=  468 RMS= 0.98115E-03 Markov E=    -406.4767893     t=   619324.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     151301 E=     -391.5103328481 steps=  784 RMS= 0.78211E-03 Markov E=    -406.4768025     t=   619327.2
Qu     151302 E=     -406.4768079799 steps=  442 RMS= 0.97815E-03 Markov E=    -406.4768025     t=   619328.5
Qu     151303 E=     -395.6236788359 steps=  622 RMS= 0.96632E-03 Markov E=    -406.4768080     t=   619330.6
Qu     151304 E=     -400.7848038164 steps=  458 RMS= 0.78452E-03 Markov E=    -406.4768080     t=   619331.9
Qu     151305 E=     -409.3057023794 steps=  685 RMS= 0.94499E-03 Markov E=    -406.4768080     t=   619334.3
Qu     151306 E=     -392.6444688666 steps=  449 RMS= 0.74679E-03 Markov E=    -409.3057024     t=   619335.6
Qu     151307 E=     -392.0562807262 steps=  801 RMS= 0.74315E-03 Markov E=    -409.3057024     t=   619338.4
Qu     151308 E=     -409.3056727426 steps=  339 RMS= 0.68919E-03 Markov E=    -409.3057024     t=   619339.3
Qu     151309 E=     -409.3057017158 steps=  505 RMS= 0.99562E-03 Markov E=    -409.3056727     t=   619340.8
Qu     151310 E=     -406.4760205717 steps=  865 RMS= 0.65313E-03 Markov E=    -409.3057017     t=   619343.9
Qu     151311 E=     -406.4768096262 steps=  389 RMS= 0.95466E-03 Markov E=    -406.4760206     t=   619345.0
Qu     151312 E=     -391.6292056539 steps=  692 RMS= 0.80156E-03 Markov E=    -406.4768096     t=   619347.3
Qu     151313 E=     -406.4768174755 steps=  388 RMS= 0.86969E-03 Markov E=    -406.4768096     t=   619348.4
Qu     151314 E=     -396.0653717267 steps=  536 RMS= 0.86130E-03 Markov E=    -406.4768175     t=   619350.1
Qu     151315 E=     -395.0614985320 steps=  695 RMS= 0.94967E-03 Markov E=    -406.4768175     t=   619352.5
Qu     151316 E=     -395.9867034461 steps=  662 RMS= 0.82793E-03 Markov E=    -406.4768175     t=   619354.8
Qu     151317 E=     -406.4768080183 steps=  372 RMS= 0.93471E-03 Markov E=    -406.4768175     t=   619355.8
Qu     151318 E=     -409.3057024049 steps=  384 RMS= 0.95806E-03 Markov E=    -406.4768080     t=   619356.8
Qu     151319 E=     -409.3056880297 steps=  413 RMS= 0.99347E-03 Markov E=    -409.3057024     t=   619358.0
Qu     151320 E=     -408.0308083440 steps=  434 RMS= 0.98664E-03 Markov E=    -409.3056880     t=   619359.2
Qu     151321 E=     -408.0308101470 steps=  369 RMS= 0.99605E-03 Markov E=    -408.0308083     t=   619360.2
Qu     151322 E=     -408.0307899563 steps=  433 RMS= 0.88374E-03 Markov E=    -408.0308101     t=   619361.4
Qu     151323 E=     -408.0308147001 steps=  341 RMS= 0.86446E-03 Markov E=    -408.0307900     t=   619362.3
Qu     151324 E=     -408.0307807523 steps=  305 RMS= 0.92275E-03 Markov E=    -408.0308147     t=   619363.1
Qu     151325 E=     -408.0308053418 steps=  384 RMS= 0.85122E-03 Markov E=    -408.0307808     t=   619364.1
Qu     151326 E=     -404.6771836045 steps=  468 RMS= 0.81207E-03 Markov E=    -408.0308053     t=   619365.5
Qu     151327 E=     -408.0307780826 steps=  337 RMS= 0.87926E-03 Markov E=    -408.0308053     t=   619366.4
Qu     151328 E=     -408.0308101743 steps=  319 RMS= 0.77612E-03 Markov E=    -408.0307781     t=   619367.2
Qu     151329 E=     -394.1378156964 steps=  524 RMS= 0.96704E-03 Markov E=    -408.0308102     t=   619368.9
Qu     151330 E=     -404.6774009907 steps=  409 RMS= 0.94213E-03 Markov E=    -408.0308102     t=   619370.0
Qu     151331 E=     -400.6827821681 steps=  855 RMS= 0.68812E-03 Markov E=    -408.0308102     t=   619373.1
Qu     151332 E=     -408.0307852741 steps=  501 RMS= 0.93699E-03 Markov E=    -408.0308102     t=   619374.6
Qu     151333 E=     -404.6774013994 steps=  448 RMS= 0.68811E-03 Markov E=    -408.0307853     t=   619376.0
Qu     151334 E=     -384.3882185981 steps= 1012 RMS= 0.69550E-03 Markov E=    -408.0307853     t=   619379.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151335  did not converge
Qu     151335 E=   417951.7646763455 steps= 5463 RMS= 0.43993E-02 Markov E=    -408.0307853     t=   619404.3
Qu     151336 E=     -403.5976246540 steps=  410 RMS= 0.96426E-03 Markov E=    -408.0307853     t=   619405.4
Qu     151337 E=     -400.6827637227 steps=  479 RMS= 0.95168E-03 Markov E=    -408.0307853     t=   619406.9
Qu     151338 E=     -400.6827911591 steps=  640 RMS= 0.75743E-03 Markov E=    -408.0307853     t=   619409.0
Qu     151339 E=     -404.6773342633 steps=  600 RMS= 0.82961E-03 Markov E=    -408.0307853     t=   619411.0
Qu     151340 E=     -406.5798530159 steps=  525 RMS= 0.99312E-03 Markov E=    -408.0307853     t=   619412.6
Qu     151341 E=     -406.4768260075 steps=  455 RMS= 0.70726E-03 Markov E=    -406.5798530     t=   619413.9
Qu     151342 E=     -394.9915625279 steps=  608 RMS= 0.80101E-03 Markov E=    -406.4768260     t=   619415.9
Qu     151343 E=     -401.0203419964 steps=  773 RMS= 0.96503E-03 Markov E=    -406.4768260     t=   619418.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151344  did not converge
Qu     151344 E=   407362.6749476967 steps= 4224 RMS= 0.12234E-01 Markov E=    -406.4768260     t=   619437.9
Qu     151345 E=     -398.1729634695 steps=  669 RMS= 0.85144E-03 Markov E=    -406.4768260     t=   619440.1
Qu     151346 E=     -406.4768156074 steps=  512 RMS= 0.97544E-03 Markov E=    -406.4768260     t=   619441.7
Qu     151347 E=     -405.9264464185 steps=  498 RMS= 0.98149E-03 Markov E=    -406.4768156     t=   619443.2
Qu     151348 E=     -406.4768094114 steps=  393 RMS= 0.86911E-03 Markov E=    -405.9264464     t=   619444.3
Qu     151349 E=     -391.3749524758 steps=  476 RMS= 0.90395E-03 Markov E=    -406.4768094     t=   619445.7
Qu     151350 E=     -409.3057030846 steps=  680 RMS= 0.89361E-03 Markov E=    -406.4768094     t=   619448.0
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     151351 E=     -392.0470849527 steps=  667 RMS= 0.98534E-03 Markov E=    -409.3057031     t=   619450.2
Qu     151352 E=     -410.6810424606 steps=  337 RMS= 0.99047E-03 Markov E=    -409.3057031     t=   619451.1
Qu     151353 E=     -405.8412550919 steps=  621 RMS= 0.70559E-03 Markov E=    -410.6810425     t=   619453.2
Qu     151354 E=     -405.8411952886 steps=  303 RMS= 0.95026E-03 Markov E=    -405.8412551     t=   619453.9
Qu     151355 E=   161530.1067525455 steps= 4346 RMS= 0.92135E-03 Markov E=    -405.8411953     t=   619473.2
Qu     151356 E=     -405.8412548813 steps=  424 RMS= 0.76707E-03 Markov E=    -405.8411953     t=   619474.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151357  did not converge
Qu     151357 E=   407366.3691124439 steps= 5343 RMS= 0.15200E-01 Markov E=    -405.8412549     t=   619498.7
Qu     151358 E=     -405.8896485352 steps=  760 RMS= 0.97157E-03 Markov E=    -405.8412549     t=   619501.2
Qu     151359 E=     -392.7452719919 steps=  573 RMS= 0.95798E-03 Markov E=    -405.8896485     t=   619503.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151360  did not converge
Qu     151360 E=   557873.7471871873 steps= 6161 RMS= 0.46692E-02 Markov E=    -405.8896485     t=   619531.0
Qu     151361 E=     -406.1001229377 steps=  489 RMS= 0.91454E-03 Markov E=    -405.8896485     t=   619532.5
Qu     151362 E=     -411.0272047397 steps=  456 RMS= 0.88484E-03 Markov E=    -406.1001229     t=   619533.8
Qu     151363 E=     -400.6067981492 steps=  730 RMS= 0.66674E-03 Markov E=    -411.0272047     t=   619536.4
Qu     151364 E=     -411.0272003163 steps=  424 RMS= 0.66140E-03 Markov E=    -411.0272047     t=   619537.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151365  did not converge
Qu     151365 E=   563059.9821851612 steps= 7850 RMS= 0.13535E-01 Markov E=    -411.0272003     t=   619573.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151366  did not converge
Qu     151366 E=   557874.5725521857 steps= 9347 RMS= 0.11799E-01 Markov E=    -411.0272003     t=   619615.1
Qu     151367 E=     -398.7284143824 steps=  398 RMS= 0.94612E-03 Markov E=    -411.0272003     t=   619616.2
Qu     151368 E=     -386.5187131760 steps=  526 RMS= 0.73940E-03 Markov E=    -411.0272003     t=   619617.8
Qu     151369 E=     -394.7579286571 steps=  512 RMS= 0.99335E-03 Markov E=    -411.0272003     t=   619619.4
Qu     151370 E=     -384.2669813787 steps=  581 RMS= 0.87355E-03 Markov E=    -411.0272003     t=   619621.2
Qu     151371 E=     -406.0690307642 steps=  643 RMS= 0.93388E-03 Markov E=    -411.0272003     t=   619623.3
Qu     151372 E=     -392.8957806400 steps=  432 RMS= 0.76102E-03 Markov E=    -411.0272003     t=   619624.5
Qu     151373 E=     -411.0272446393 steps=  582 RMS= 0.99946E-03 Markov E=    -411.0272003     t=   619626.3
Qu     151374 E=     -411.0271773727 steps=  324 RMS= 0.92055E-03 Markov E=    -411.0272446     t=   619627.2
Qu     151375 E=     -383.7712845953 steps=  488 RMS= 0.86979E-03 Markov E=    -411.0271774     t=   619628.6
Qu     151376 E=     -377.9172811747 steps=  658 RMS= 0.79736E-03 Markov E=    -411.0271774     t=   619630.8
Qu     151377 E=     -400.5163934145 steps=  472 RMS= 0.88308E-03 Markov E=    -411.0271774     t=   619632.2
Qu     151378 E=     -411.0271975116 steps=  355 RMS= 0.73815E-03 Markov E=    -411.0271774     t=   619633.2
Qu     151379 E=     -406.4387177950 steps=  558 RMS= 0.94017E-03 Markov E=    -411.0271975     t=   619635.0
Qu     151380 E=     -411.0271990031 steps=  428 RMS= 0.99011E-03 Markov E=    -411.0271975     t=   619636.2
Qu     151381 E=     -397.8449838233 steps=  564 RMS= 0.90698E-03 Markov E=    -411.0271990     t=   619638.0
Qu     151382 E=     -406.0991924225 steps=  457 RMS= 0.99218E-03 Markov E=    -411.0271990     t=   619639.3
Qu     151383 E=     -406.0991604303 steps=  832 RMS= 0.74320E-03 Markov E=    -411.0271990     t=   619642.3
Qu     151384 E=     -411.0272034977 steps=  457 RMS= 0.99852E-03 Markov E=    -411.0271990     t=   619643.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151385  did not converge
Qu     151385 E=     -379.2321464657 steps=  998 RMS= 0.39470E-02 Markov E=    -411.0272035     t=   619647.4
Qu     151386 E=     -411.0271819464 steps=  393 RMS= 0.84723E-03 Markov E=    -411.0272035     t=   619648.4
Qu     151387 E=     -401.4146338097 steps=  516 RMS= 0.82487E-03 Markov E=    -411.0271819     t=   619650.0
Qu     151388 E=     -411.0271612114 steps=  344 RMS= 0.92475E-03 Markov E=    -411.0271819     t=   619650.9
Qu     151389 E=     -411.0271990303 steps=  333 RMS= 0.87136E-03 Markov E=    -411.0271612     t=   619651.8
Qu     151390 E=     -382.1303113734 steps=  523 RMS= 0.95724E-03 Markov E=    -411.0271990     t=   619653.5
Qu     151391 E=     -406.0994063788 steps=  505 RMS= 0.91050E-03 Markov E=    -411.0271990     t=   619655.0
Qu     151392 E=     -411.0271695826 steps=  352 RMS= 0.96145E-03 Markov E=    -411.0271990     t=   619655.9
Qu     151393 E=     -400.3290636753 steps=  741 RMS= 0.66335E-03 Markov E=    -411.0271696     t=   619658.5
Qu     151394 E=     -398.6512666567 steps=  379 RMS= 0.88666E-03 Markov E=    -411.0271696     t=   619659.5
Qu     151395 E=     -406.0991258370 steps=  684 RMS= 0.94171E-03 Markov E=    -411.0271696     t=   619661.8
Qu     151396 E=     -406.0994007579 steps=  465 RMS= 0.96093E-03 Markov E=    -406.0991258     t=   619663.2
Qu     151397 E=     -406.0993996073 steps=  462 RMS= 0.76921E-03 Markov E=    -406.0994008     t=   619664.5
Qu     151398 E=     -411.0272012758 steps=  466 RMS= 0.95516E-03 Markov E=    -406.0993996     t=   619665.9
Qu     151399 E=     -393.5912253856 steps=  580 RMS= 0.90934E-03 Markov E=    -411.0272013     t=   619667.8
Qu     151400 E=     -410.6810327723 steps=  388 RMS= 0.74917E-03 Markov E=    -411.0272013     t=   619668.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     151401 E=     -388.0287835414 steps=  728 RMS= 0.96793E-03 Markov E=    -410.6810328     t=   619671.4
Qu     151402 E=     -410.6811922501 steps=  456 RMS= 0.95618E-03 Markov E=    -410.6810328     t=   619672.8
Qu     151403 E=     -393.6659615297 steps=  457 RMS= 0.97656E-03 Markov E=    -410.6811923     t=   619674.1
Qu     151404 E=     -407.2599484426 steps=  519 RMS= 0.74003E-03 Markov E=    -410.6811923     t=   619675.7
Qu     151405 E=     -402.7460675195 steps=  397 RMS= 0.93730E-03 Markov E=    -410.6811923     t=   619676.8
Qu     151406 E=     -401.2484771559 steps=  576 RMS= 0.98179E-03 Markov E=    -410.6811923     t=   619678.7
Qu     151407 E=     -405.8412767932 steps=  440 RMS= 0.97720E-03 Markov E=    -410.6811923     t=   619679.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151408  did not converge
Qu     151408 E=   414435.2809649374 steps= 6040 RMS= 0.25785E-01 Markov E=    -410.6811923     t=   619707.2
Qu     151409 E=     -409.3056824993 steps=  387 RMS= 0.97240E-03 Markov E=    -410.6811923     t=   619708.2
Qu     151410 E=     -410.6810473738 steps=  407 RMS= 0.92556E-03 Markov E=    -410.6811923     t=   619709.4
Qu     151411 E=     -410.6810642314 steps=  822 RMS= 0.72174E-03 Markov E=    -410.6810474     t=   619712.3
Qu     151412 E=     -389.1943419574 steps=  518 RMS= 0.59034E-03 Markov E=    -410.6810642     t=   619713.9
WARNING - Quench  151413  did not converge
Qu     151413 E=  2740804.9304079700 steps=10000 RMS= 0.21715     Markov E=    -410.6810642     t=   619758.7
Qu     151414 E=     -405.8412496966 steps=  408 RMS= 0.98624E-03 Markov E=    -410.6810642     t=   619759.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151415  did not converge
Qu     151415 E=  1644850.4142001470 steps= 5238 RMS= 0.31042E-01 Markov E=    -410.6810642     t=   619783.3
Qu     151416 E=     -400.2643114226 steps=  504 RMS= 0.95767E-03 Markov E=    -410.6810642     t=   619784.9
Qu     151417 E=     -410.6810426355 steps=  312 RMS= 0.95081E-03 Markov E=    -410.6810642     t=   619785.7
Qu     151418 E=     3293.1272466433 steps=  828 RMS= 0.87385E-03 Markov E=    -410.6810426     t=   619788.6
Qu     151419 E=     -410.6810247357 steps=  310 RMS= 0.98134E-03 Markov E=    -410.6810426     t=   619789.4
Qu     151420 E=     -399.8007353415 steps=  442 RMS= 0.93653E-03 Markov E=    -410.6810247     t=   619790.7
Qu     151421 E=     -410.6810684900 steps=  544 RMS= 0.95209E-03 Markov E=    -410.6810247     t=   619792.4
Qu     151422 E=     -405.8412572886 steps=  458 RMS= 0.95712E-03 Markov E=    -410.6810685     t=   619793.7
Qu     151423 E=     -405.8502438943 steps=  595 RMS= 0.65297E-03 Markov E=    -410.6810685     t=   619795.6
Qu     151424 E=     -405.8412725749 steps=  473 RMS= 0.95110E-03 Markov E=    -410.6810685     t=   619797.0
Qu     151425 E=     -379.5661074330 steps=  900 RMS= 0.89350E-03 Markov E=    -410.6810685     t=   619800.2
Qu     151426 E=     -405.8412496264 steps=  409 RMS= 0.89830E-03 Markov E=    -410.6810685     t=   619801.4
WARNING - Quench  151427  did not converge
Qu     151427 E=   606819.2361492987 steps=10000 RMS=  6.0855     Markov E=    -410.6810685     t=   619846.8
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     151428 E=     -400.2817250135 steps=  484 RMS= 0.96293E-03 Markov E=    -410.6810685     t=   619848.2
Qu     151429 E=     -410.6810405404 steps=  331 RMS= 0.76377E-03 Markov E=    -410.6810685     t=   619849.0
Qu     151430 E=     -405.8412633435 steps=  411 RMS= 0.86624E-03 Markov E=    -410.6810405     t=   619850.2
Qu     151431 E=     -410.6810514458 steps=  416 RMS= 0.78068E-03 Markov E=    -410.6810405     t=   619851.4
Qu     151432 E=     -402.5367779601 steps=  449 RMS= 0.80869E-03 Markov E=    -410.6810514     t=   619852.7
Qu     151433 E=     -394.8307726942 steps=  435 RMS= 0.99862E-03 Markov E=    -410.6810514     t=   619853.9
Qu     151434 E=     -407.2599383199 steps=  388 RMS= 0.81445E-03 Markov E=    -410.6810514     t=   619855.0
Qu     151435 E=     -387.0086128512 steps=  609 RMS= 0.82832E-03 Markov E=    -410.6810514     t=   619857.0
Qu     151436 E=     -405.8412812331 steps=  408 RMS= 0.68758E-03 Markov E=    -410.6810514     t=   619858.1
Qu     151437 E=     -410.6810542834 steps=  346 RMS= 0.87171E-03 Markov E=    -410.6810514     t=   619859.0
Qu     151438 E=     -405.8412790071 steps=  496 RMS= 0.95127E-03 Markov E=    -410.6810543     t=   619860.5
Qu     151439 E=     -403.5508062798 steps=  592 RMS= 0.78856E-03 Markov E=    -410.6810543     t=   619862.5
Qu     151440 E=     -410.6810578123 steps=  382 RMS= 0.58165E-03 Markov E=    -410.6810543     t=   619863.5
Qu     151441 E=     -405.8412618203 steps=  412 RMS= 0.97173E-03 Markov E=    -410.6810578     t=   619864.7
Qu     151442 E=     -381.4441794913 steps=  499 RMS= 0.84432E-03 Markov E=    -410.6810578     t=   619866.2
Qu     151443 E=     -410.6810666745 steps=  370 RMS= 0.91959E-03 Markov E=    -410.6810578     t=   619867.2
Qu     151444 E=     -405.8412745047 steps=  468 RMS= 0.79424E-03 Markov E=    -410.6810667     t=   619868.6
Qu     151445 E=     -410.6810106597 steps=  353 RMS= 0.86199E-03 Markov E=    -410.6810667     t=   619869.5
Qu     151446 E=     -405.8412765215 steps=  383 RMS= 0.73979E-03 Markov E=    -410.6810107     t=   619870.6
Qu     151447 E=     -405.8412630764 steps=  419 RMS= 0.97914E-03 Markov E=    -410.6810107     t=   619871.8
Qu     151448 E=     -406.0994127669 steps=  502 RMS= 0.88999E-03 Markov E=    -410.6810107     t=   619873.3
Qu     151449 E=     -396.2110762139 steps=  568 RMS= 0.91089E-03 Markov E=    -410.6810107     t=   619875.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151450  did not converge
Qu     151450 E=   418574.5983827828 steps= 7109 RMS= 0.10083E-01 Markov E=    -410.6810107     t=   619907.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     151451 E=     -409.9931158568 steps=  984 RMS= 0.55136E-03 Markov E=    -410.6810107     t=   619910.7
Qu     151452 E=     -400.0513521940 steps=  418 RMS= 0.95924E-03 Markov E=    -409.9931159     t=   619911.9
Qu     151453 E=     -410.6810512224 steps=  310 RMS= 0.88602E-03 Markov E=    -409.9931159     t=   619912.7
Qu     151454 E=     -410.6810507075 steps=  365 RMS= 0.83095E-03 Markov E=    -410.6810512     t=   619913.7
Qu     151455 E=     -410.6810661277 steps=  365 RMS= 0.83915E-03 Markov E=    -410.6810507     t=   619914.7
Qu     151456 E=     -382.9164394213 steps=  927 RMS= 0.59618E-03 Markov E=    -410.6810661     t=   619917.8
Qu     151457 E=     -401.0266176863 steps=  640 RMS= 0.53822E-03 Markov E=    -410.6810661     t=   619920.0
Qu     151458 E=     -389.3989176436 steps=  913 RMS= 0.82906E-03 Markov E=    -410.6810661     t=   619923.3
Qu     151459 E=     -410.6810325110 steps=  369 RMS= 0.91062E-03 Markov E=    -410.6810661     t=   619924.3
Qu     151460 E=     -388.9622608712 steps=  637 RMS= 0.98600E-03 Markov E=    -410.6810325     t=   619926.4
WARNING - Quench  151461  did not converge
Qu     151461 E=   966952.8767234809 steps=10000 RMS=  2.0783     Markov E=    -410.6810325     t=   619971.4
Qu     151462 E=     -410.6810365515 steps=  313 RMS= 0.94685E-03 Markov E=    -410.6810325     t=   619972.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151463  did not converge
Qu     151463 E=  1116204.8325283290 steps= 5065 RMS= 0.71122E-01 Markov E=    -410.6810366     t=   619994.0
Qu     151464 E=     -410.6766967798 steps=  781 RMS= 0.96886E-03 Markov E=    -410.6810366     t=   619996.7
Qu     151465 E=     -393.8011913711 steps=  745 RMS= 0.71794E-03 Markov E=    -410.6766968     t=   619999.2
Qu     151466 E=     -410.6810430875 steps=  426 RMS= 0.87339E-03 Markov E=    -410.6766968     t=   620000.4
Qu     151467 E=     -405.8412503810 steps=  381 RMS= 0.99828E-03 Markov E=    -410.6810431     t=   620001.4
Qu     151468 E=     -410.6810476437 steps=  465 RMS= 0.80453E-03 Markov E=    -410.6810431     t=   620002.8
Qu     151469 E=     -410.6810554360 steps=  420 RMS= 0.83746E-03 Markov E=    -410.6810476     t=   620004.0
Qu     151470 E=     -405.8425838872 steps=  677 RMS= 0.97223E-03 Markov E=    -410.6810554     t=   620006.2
Qu     151471 E=     -410.6810667377 steps=  490 RMS= 0.97858E-03 Markov E=    -410.6810554     t=   620007.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     151472 E=   418577.1066348423 steps= 6467 RMS= 0.99754E-03 Markov E=    -410.6810667     t=   620036.9
Qu     151473 E=     -400.1840411349 steps=  403 RMS= 0.90521E-03 Markov E=    -410.6810667     t=   620038.1
Qu     151474 E=     -406.0994055508 steps=  462 RMS= 0.95395E-03 Markov E=    -410.6810667     t=   620039.4
Qu     151475 E=     -410.6810398441 steps=  298 RMS= 0.89747E-03 Markov E=    -410.6810667     t=   620040.2
Qu     151476 E=     -387.5865808114 steps=  675 RMS= 0.93052E-03 Markov E=    -410.6810398     t=   620042.5
Qu     151477 E=     -405.8412687784 steps=  466 RMS= 0.97327E-03 Markov E=    -410.6810398     t=   620043.8
Qu     151478 E=     -410.6810610285 steps=  399 RMS= 0.99761E-03 Markov E=    -410.6810398     t=   620045.0
Qu     151479 E=     -389.2573516427 steps=  527 RMS= 0.73507E-03 Markov E=    -410.6810610     t=   620046.6
Qu     151480 E=     -410.6810701139 steps=  352 RMS= 0.92421E-03 Markov E=    -410.6810610     t=   620047.5
Qu     151481 E=     -400.5423043884 steps=  406 RMS= 0.91137E-03 Markov E=    -410.6810701     t=   620048.7
Qu     151482 E=     -397.3796832587 steps=  782 RMS= 0.96784E-03 Markov E=    -410.6810701     t=   620051.4
Qu     151483 E=     -387.4680257812 steps=  702 RMS= 0.98686E-03 Markov E=    -410.6810701     t=   620053.8
Qu     151484 E=     -398.7084047468 steps=  541 RMS= 0.93908E-03 Markov E=    -410.6810701     t=   620055.5
Qu     151485 E=     -405.8412355670 steps=  497 RMS= 0.95257E-03 Markov E=    -410.6810701     t=   620057.0
Qu     151486 E=     -410.6810431524 steps=  546 RMS= 0.94996E-03 Markov E=    -410.6810701     t=   620058.7
Qu     151487 E=     -406.0994032931 steps=  505 RMS= 0.97535E-03 Markov E=    -410.6810432     t=   620060.3
Qu     151488 E=     -403.4544396819 steps=  739 RMS= 0.85335E-03 Markov E=    -410.6810432     t=   620062.9
Qu     151489 E=     -399.9835460052 steps=  499 RMS= 0.87232E-03 Markov E=    -410.6810432     t=   620064.4
Qu     151490 E=     -400.5422869375 steps=  347 RMS= 0.96316E-03 Markov E=    -410.6810432     t=   620065.3
Qu     151491 E=     -401.5120518971 steps=  677 RMS= 0.90824E-03 Markov E=    -410.6810432     t=   620067.6
Qu     151492 E=     -400.1704040452 steps=  480 RMS= 0.83038E-03 Markov E=    -410.6810432     t=   620069.1
Qu     151493 E=     -410.6810317559 steps=  632 RMS= 0.96174E-03 Markov E=    -410.6810432     t=   620071.2
Qu     151494 E=     -392.2956149115 steps=  500 RMS= 0.74115E-03 Markov E=    -410.6810318     t=   620072.7
Qu     151495 E=     -405.8412638126 steps=  446 RMS= 0.95503E-03 Markov E=    -410.6810318     t=   620074.0
Qu     151496 E=     -405.8412575135 steps=  402 RMS= 0.97405E-03 Markov E=    -410.6810318     t=   620075.1
Qu     151497 E=     -400.1704114305 steps=  455 RMS= 0.89072E-03 Markov E=    -410.6810318     t=   620076.5
Qu     151498 E=     -410.6810745083 steps= 1078 RMS= 0.99497E-03 Markov E=    -410.6810318     t=   620080.5
Qu     151499 E=     -377.1312431143 steps=  442 RMS= 0.98780E-03 Markov E=    -410.6810745     t=   620081.8
Qu     151500 E=     -410.6810148221 steps=  389 RMS= 0.96316E-03 Markov E=    -410.6810745     t=   620082.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     151501 E=     -398.8287446682 steps=  493 RMS= 0.95923E-03 Markov E=    -410.6810148     t=   620084.4
Qu     151502 E=     -410.6810531528 steps=  352 RMS= 0.92159E-03 Markov E=    -410.6810148     t=   620085.3
Qu     151503 E=     -405.8412509374 steps=  404 RMS= 0.95857E-03 Markov E=    -410.6810532     t=   620086.4
Qu     151504 E=     -410.6810362037 steps=  319 RMS= 0.87415E-03 Markov E=    -410.6810532     t=   620087.2
Qu     151505 E=     -405.8412701881 steps=  438 RMS= 0.87024E-03 Markov E=    -410.6810362     t=   620088.5
Qu     151506 E=     -410.6810647149 steps=  793 RMS= 0.66515E-03 Markov E=    -410.6810362     t=   620091.3
Qu     151507 E=     -393.6084815176 steps=  664 RMS= 0.74731E-03 Markov E=    -410.6810647     t=   620093.6
Qu     151508 E=     -405.8412786353 steps=  442 RMS= 0.94357E-03 Markov E=    -410.6810647     t=   620094.9
Qu     151509 E=     -406.0994104122 steps=  464 RMS= 0.93556E-03 Markov E=    -410.6810647     t=   620096.3
Qu     151510 E=     -410.6810156079 steps=  295 RMS= 0.86613E-03 Markov E=    -410.6810647     t=   620097.0
Qu     151511 E=     -390.9895035187 steps=  798 RMS= 0.88043E-03 Markov E=    -410.6810156     t=   620099.8
Qu     151512 E=     -392.2956281120 steps=  664 RMS= 0.65902E-03 Markov E=    -410.6810156     t=   620102.1
Qu     151513 E=     -405.9560343720 steps=  648 RMS= 0.99683E-03 Markov E=    -410.6810156     t=   620104.2
Qu     151514 E=     -410.6810498001 steps=  316 RMS= 0.84189E-03 Markov E=    -410.6810156     t=   620105.0
Qu     151515 E=     -410.6810980308 steps=  498 RMS= 0.68158E-03 Markov E=    -410.6810498     t=   620106.5
Qu     151516 E=     -403.4335422412 steps=  462 RMS= 0.72034E-03 Markov E=    -410.6810980     t=   620107.9
Qu     151517 E=     -410.6810593926 steps=  442 RMS= 0.79668E-03 Markov E=    -410.6810980     t=   620109.2
Qu     151518 E=     -405.8412665879 steps=  436 RMS= 0.96995E-03 Markov E=    -410.6810594     t=   620110.4
Qu     151519 E=     -410.6810052374 steps=  348 RMS= 0.93932E-03 Markov E=    -410.6810594     t=   620111.4
Qu     151520 E=     -405.8412732382 steps=  419 RMS= 0.88151E-03 Markov E=    -410.6810052     t=   620112.5
Qu     151521 E=     -410.6810574398 steps=  363 RMS= 0.76503E-03 Markov E=    -410.6810052     t=   620113.5
Qu     151522 E=     -410.6810517484 steps=  308 RMS= 0.94081E-03 Markov E=    -410.6810574     t=   620114.3
Qu     151523 E=     -410.6810514213 steps=  466 RMS= 0.86861E-03 Markov E=    -410.6810517     t=   620115.7
Qu     151524 E=     -405.8841757195 steps=  738 RMS= 0.90837E-03 Markov E=    -410.6810514     t=   620118.2
Qu     151525 E=     -398.2140831358 steps=  541 RMS= 0.92613E-03 Markov E=    -410.6810514     t=   620119.8
Qu     151526 E=     -406.1013083342 steps=  744 RMS= 0.98828E-03 Markov E=    -410.6810514     t=   620122.4
Qu     151527 E=     -395.7309759856 steps=  714 RMS= 0.93413E-03 Markov E=    -410.6810514     t=   620124.9
Qu     151528 E=     -410.6810504107 steps=  364 RMS= 0.88579E-03 Markov E=    -410.6810514     t=   620125.8
Qu     151529 E=     -397.0019032709 steps=  527 RMS= 0.96646E-03 Markov E=    -410.6810504     t=   620127.5
Qu     151530 E=     -397.3796779549 steps=  767 RMS= 0.65808E-03 Markov E=    -410.6810504     t=   620130.2
Qu     151531 E=     -410.6810561446 steps=  531 RMS= 0.97090E-03 Markov E=    -410.6810504     t=   620131.9
Qu     151532 E=     -400.8909770706 steps=  414 RMS= 0.91216E-03 Markov E=    -410.6810561     t=   620133.0
Qu     151533 E=     -384.2310839941 steps=  640 RMS= 0.84937E-03 Markov E=    -410.6810561     t=   620135.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151534  did not converge
Qu     151534 E=   161535.1110420308 steps= 7334 RMS= 0.39167E-02 Markov E=    -410.6810561     t=   620167.9
Qu     151535 E=     -405.8412817904 steps=  677 RMS= 0.73929E-03 Markov E=    -410.6810561     t=   620170.1
Qu     151536 E=     -410.6810917156 steps=  471 RMS= 0.89998E-03 Markov E=    -410.6810561     t=   620171.5
Qu     151537 E=     -394.6263444505 steps=  692 RMS= 0.99733E-03 Markov E=    -410.6810917     t=   620173.9
Qu     151538 E=     -400.0117372703 steps=  476 RMS= 0.98991E-03 Markov E=    -410.6810917     t=   620175.3
Qu     151539 E=     -395.0171483349 steps= 1248 RMS= 0.97599E-03 Markov E=    -410.6810917     t=   620180.1
Qu     151540 E=     -398.8261691711 steps=  475 RMS= 0.98704E-03 Markov E=    -410.6810917     t=   620181.5
Qu     151541 E=     -403.4543811173 steps=  754 RMS= 0.78104E-03 Markov E=    -410.6810917     t=   620184.1
Qu     151542 E=     -387.2234987541 steps=  673 RMS= 0.94187E-03 Markov E=    -410.6810917     t=   620186.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151543  did not converge
Qu     151543 E=   407363.9566644976 steps= 5838 RMS= 0.14856E-01 Markov E=    -410.6810917     t=   620212.4
Qu     151544 E=     -388.7321599172 steps=  640 RMS= 0.93013E-03 Markov E=    -410.6810917     t=   620214.4
Qu     151545 E=     -405.8412731614 steps=  455 RMS= 0.72201E-03 Markov E=    -410.6810917     t=   620215.8
Qu     151546 E=     -386.5287690589 steps=  819 RMS= 0.87121E-03 Markov E=    -410.6810917     t=   620218.5
Qu     151547 E=     -400.0513622388 steps=  342 RMS= 0.83009E-03 Markov E=    -410.6810917     t=   620219.5
Qu     151548 E=     -405.8412728978 steps=  479 RMS= 0.89935E-03 Markov E=    -410.6810917     t=   620221.1
Qu     151549 E=     -410.6810604331 steps=  733 RMS= 0.94167E-03 Markov E=    -410.6810917     t=   620224.2
Qu     151550 E=     -410.6810378273 steps=  342 RMS= 0.95816E-03 Markov E=    -410.6810604     t=   620225.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     151551 E=     -410.6810298062 steps=  395 RMS= 0.94922E-03 Markov E=    -410.6810378     t=   620226.3
Qu     151552 E=     -406.0993687039 steps=  473 RMS= 0.97656E-03 Markov E=    -410.6810298     t=   620227.9
Qu     151553 E=     -409.3056879624 steps=  435 RMS= 0.93638E-03 Markov E=    -410.6810298     t=   620229.3
Qu     151554 E=     -405.8412696064 steps=  453 RMS= 0.72942E-03 Markov E=    -410.6810298     t=   620230.8
Qu     151555 E=     -410.6810338132 steps=  468 RMS= 0.99471E-03 Markov E=    -410.6810298     t=   620232.3
Qu     151556 E=     -400.5423161202 steps=  375 RMS= 0.98492E-03 Markov E=    -410.6810338     t=   620233.5
Qu     151557 E=     -410.6810630534 steps=  433 RMS= 0.84609E-03 Markov E=    -410.6810338     t=   620234.8
Qu     151558 E=     -410.6810521461 steps=  318 RMS= 0.99859E-03 Markov E=    -410.6810631     t=   620235.7
Qu     151559 E=     -393.9027068445 steps=  588 RMS= 0.86025E-03 Markov E=    -410.6810521     t=   620237.9
WARNING - Quench  151560  did not converge
Qu     151560 E=   550042.0686069607 steps=10000 RMS= 0.90419E-01 Markov E=    -410.6810521     t=   620282.6
Qu     151561 E=     -410.6810417810 steps=  421 RMS= 0.96426E-03 Markov E=    -410.6810521     t=   620283.8
Qu     151562 E=     -410.6810669935 steps=  612 RMS= 0.80974E-03 Markov E=    -410.6810418     t=   620285.8
Qu     151563 E=     -407.6237055866 steps=  713 RMS= 0.89027E-03 Markov E=    -410.6810670     t=   620288.3
Qu     151564 E=     -410.6810573921 steps=  362 RMS= 0.92915E-03 Markov E=    -410.6810670     t=   620289.3
Qu     151565 E=     -405.8412630961 steps=  579 RMS= 0.72767E-03 Markov E=    -410.6810574     t=   620291.2
Qu     151566 E=     -400.8363288938 steps=  826 RMS= 0.92389E-03 Markov E=    -410.6810574     t=   620294.1
Qu     151567 E=     -410.6810271918 steps=  332 RMS= 0.98323E-03 Markov E=    -410.6810574     t=   620294.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151568  did not converge
Qu     151568 E=   612784.1405073674 steps= 7565 RMS= 0.17200E-01 Markov E=    -410.6810272     t=   620329.7
Qu     151569 E=     -395.4910506661 steps=  936 RMS= 0.75567E-03 Markov E=    -410.6810272     t=   620333.1
Qu     151570 E=     -410.6810494991 steps=  417 RMS= 0.89291E-03 Markov E=    -410.6810272     t=   620334.3
Qu     151571 E=     -405.8412722525 steps=  473 RMS= 0.94619E-03 Markov E=    -410.6810495     t=   620335.7
Qu     151572 E=     -405.8695498880 steps=  478 RMS= 0.97575E-03 Markov E=    -410.6810495     t=   620337.1
Qu     151573 E=     -398.7086136856 steps=  806 RMS= 0.97703E-03 Markov E=    -410.6810495     t=   620340.0
Qu     151574 E=     -392.5122505626 steps=  755 RMS= 0.82870E-03 Markov E=    -410.6810495     t=   620342.7
Qu     151575 E=     -405.8412615231 steps=  408 RMS= 0.89129E-03 Markov E=    -410.6810495     t=   620343.8
Qu     151576 E=     -410.6810783148 steps=  633 RMS= 0.99489E-03 Markov E=    -410.6810495     t=   620345.9
Qu     151577 E=     -394.3059177238 steps=  715 RMS= 0.96081E-03 Markov E=    -410.6810783     t=   620348.4
Qu     151578 E=     -409.3056603378 steps=  605 RMS= 0.94653E-03 Markov E=    -410.6810783     t=   620350.5
Qu     151579 E=     -398.2140669461 steps=  574 RMS= 0.94772E-03 Markov E=    -410.6810783     t=   620352.3
Qu     151580 E=     -394.7353370997 steps= 1217 RMS= 0.94252E-03 Markov E=    -410.6810783     t=   620356.9
Qu     151581 E=     -410.6810349417 steps=  397 RMS= 0.91072E-03 Markov E=    -410.6810783     t=   620358.0
Qu     151582 E=     -400.4138141553 steps=  940 RMS= 0.86026E-03 Markov E=    -410.6810349     t=   620361.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151583  did not converge
Qu     151583 E=   418574.5983077465 steps= 6559 RMS= 0.37185E-01 Markov E=    -410.6810349     t=   620390.9
Qu     151584 E=     -410.6808072249 steps=  492 RMS= 0.93241E-03 Markov E=    -410.6810349     t=   620392.4
Qu     151585 E=     -410.6810314788 steps=  413 RMS= 0.96547E-03 Markov E=    -410.6808072     t=   620393.5
Qu     151586 E=     -388.2543103729 steps=  815 RMS= 0.91589E-03 Markov E=    -410.6810315     t=   620396.4
Qu     151587 E=     -401.7677884034 steps=  619 RMS= 0.81977E-03 Markov E=    -410.6810315     t=   620398.4
Qu     151588 E=     -405.9239834120 steps=  565 RMS= 0.88783E-03 Markov E=    -410.6810315     t=   620400.3
Qu     151589 E=     -410.6810486264 steps=  418 RMS= 0.95725E-03 Markov E=    -410.6810315     t=   620401.5
Qu     151590 E=     -410.6810518973 steps=  469 RMS= 0.82349E-03 Markov E=    -410.6810486     t=   620402.8
Qu     151591 E=     -398.7142404515 steps=  439 RMS= 0.98261E-03 Markov E=    -410.6810519     t=   620404.1
Qu     151592 E=     -394.1265820266 steps=  896 RMS= 0.76275E-03 Markov E=    -410.6810519     t=   620407.3
Qu     151593 E=     -388.9741901921 steps=  678 RMS= 0.82295E-03 Markov E=    -410.6810519     t=   620409.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151594  did not converge
Qu     151594 E=   919926.2565518703 steps= 7925 RMS= 0.38610E-01 Markov E=    -410.6810519     t=   620445.2
Qu     151595 E=     -405.8412771353 steps=  472 RMS= 0.75911E-03 Markov E=    -410.6810519     t=   620446.6
Qu     151596 E=     -405.8994571337 steps=  851 RMS= 0.96538E-03 Markov E=    -405.8412771     t=   620449.7
Qu     151597 E=     -406.1159547031 steps=  646 RMS= 0.94284E-03 Markov E=    -405.8994571     t=   620451.8
Qu     151598 E=     -406.1006267034 steps=  654 RMS= 0.80025E-03 Markov E=    -406.1159547     t=   620454.0
Qu     151599 E=     -401.0038826130 steps=  483 RMS= 0.95011E-03 Markov E=    -406.1006267     t=   620455.4
Qu     151600 E=     2106.1109074094 steps=  762 RMS= 0.92017E-03 Markov E=    -406.1006267     t=   620458.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     151601 E=     -406.0991560302 steps=  451 RMS= 0.97237E-03 Markov E=    -406.1006267     t=   620459.5
Qu     151602 E=     2924.6379649951 steps=  885 RMS= 0.84715E-03 Markov E=    -406.0991560     t=   620462.7
Qu     151603 E=     -393.5969124866 steps=  588 RMS= 0.89325E-03 Markov E=    -406.0991560     t=   620464.6
Qu     151604 E=     -406.0993546368 steps=  421 RMS= 0.99693E-03 Markov E=    -406.0991560     t=   620465.8
Qu     151605 E=     -401.0038908048 steps=  367 RMS= 0.72115E-03 Markov E=    -406.0993546     t=   620466.8
Qu     151606 E=     -410.6810598996 steps=  476 RMS= 0.76644E-03 Markov E=    -406.0993546     t=   620468.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151607  did not converge
Qu     151607 E=     1172.3927628805 steps=  990 RMS= 0.25641E-02 Markov E=    -410.6810599     t=   620472.0
Qu     151608 E=     -389.5301383509 steps=  649 RMS= 0.92379E-03 Markov E=    -410.6810599     t=   620474.2
WARNING - Quench  151609  did not converge
Qu     151609 E=   966949.1293030336 steps=10000 RMS=  3.4731     Markov E=    -410.6810599     t=   620518.8
Qu     151610 E=     -406.0670186520 steps=  629 RMS= 0.96679E-03 Markov E=    -410.6810599     t=   620520.9
Qu     151611 E=     -395.6251306396 steps=  339 RMS= 0.88078E-03 Markov E=    -410.6810599     t=   620521.7
Qu     151612 E=     -389.1393738754 steps=  423 RMS= 0.92026E-03 Markov E=    -410.6810599     t=   620522.9
Qu     151613 E=     -406.0993744654 steps=  497 RMS= 0.73966E-03 Markov E=    -410.6810599     t=   620524.4
Qu     151614 E=     -387.1811354219 steps=  950 RMS= 0.99937E-03 Markov E=    -410.6810599     t=   620527.7
Qu     151615 E=     -400.5423138775 steps=  489 RMS= 0.98595E-03 Markov E=    -410.6810599     t=   620529.2
Qu     151616 E=     -400.5423035275 steps=  422 RMS= 0.95143E-03 Markov E=    -410.6810599     t=   620530.4
Qu     151617 E=     -393.9318281058 steps=  966 RMS= 0.90718E-03 Markov E=    -410.6810599     t=   620533.9
Qu     151618 E=     -388.1492660462 steps=  506 RMS= 0.87263E-03 Markov E=    -410.6810599     t=   620535.3
Qu     151619 E=     -410.6810675324 steps=  516 RMS= 0.93999E-03 Markov E=    -410.6810599     t=   620537.0
Qu     151620 E=     -400.5423176891 steps=  479 RMS= 0.82006E-03 Markov E=    -410.6810675     t=   620538.4
Qu     151621 E=     -401.0037852267 steps=  714 RMS= 0.92728E-03 Markov E=    -410.6810675     t=   620540.8
Qu     151622 E=     -410.6810122752 steps=  307 RMS= 0.82331E-03 Markov E=    -410.6810675     t=   620541.6
Qu     151623 E=     -400.8909843920 steps=  648 RMS= 0.91693E-03 Markov E=    -410.6810123     t=   620543.8
Qu     151624 E=     -404.2540246351 steps=  389 RMS= 0.93052E-03 Markov E=    -410.6810123     t=   620544.8
Qu     151625 E=     -410.6667262067 steps=  753 RMS= 0.92879E-03 Markov E=    -410.6810123     t=   620547.4
Qu     151626 E=     -405.8412419034 steps=  393 RMS= 0.99885E-03 Markov E=    -410.6667262     t=   620548.5
Qu     151627 E=     -410.6810432672 steps=  333 RMS= 0.94190E-03 Markov E=    -410.6667262     t=   620549.4
Qu     151628 E=     -402.2498852466 steps=  931 RMS= 0.82970E-03 Markov E=    -410.6810433     t=   620552.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151629  did not converge
Qu     151629 E=     -396.3231560811 steps=  992 RMS= 0.65387E-01 Markov E=    -410.6810433     t=   620556.5
Qu     151630 E=     -405.8412458824 steps=  481 RMS= 0.98617E-03 Markov E=    -410.6810433     t=   620558.0
Qu     151631 E=     -399.9862426408 steps=  542 RMS= 0.39737E-03 Markov E=    -410.6810433     t=   620559.7
Qu     151632 E=     -398.7084380977 steps=  509 RMS= 0.85941E-03 Markov E=    -410.6810433     t=   620561.2
Qu     151633 E=     -382.2108274500 steps=  725 RMS= 0.85119E-03 Markov E=    -410.6810433     t=   620563.7
Qu     151634 E=     -410.6810266500 steps=  318 RMS= 0.96936E-03 Markov E=    -410.6810433     t=   620564.6
Qu     151635 E=     2106.8420322624 steps=  574 RMS= 0.92281E-03 Markov E=    -410.6810267     t=   620566.4
Qu     151636 E=     -410.6816941964 steps=  689 RMS= 0.87039E-03 Markov E=    -410.6810267     t=   620568.7
Qu     151637 E=     -406.0993980118 steps=  477 RMS= 0.94677E-03 Markov E=    -410.6816942     t=   620570.1
Qu     151638 E=     -400.0541246473 steps=  456 RMS= 0.89952E-03 Markov E=    -410.6816942     t=   620571.5
Qu     151639 E=     -396.4783564353 steps=  492 RMS= 0.95489E-03 Markov E=    -410.6816942     t=   620573.0
Qu     151640 E=     -410.6810602772 steps=  394 RMS= 0.88704E-03 Markov E=    -410.6816942     t=   620574.0
Qu     151641 E=     3317.9942118264 steps=  696 RMS= 0.88745E-03 Markov E=    -410.6810603     t=   620576.4
Qu     151642 E=     -389.0584134148 steps=  827 RMS= 0.96428E-03 Markov E=    -410.6810603     t=   620579.3
Qu     151643 E=     -410.6810470992 steps=  321 RMS= 0.80581E-03 Markov E=    -410.6810603     t=   620580.1
Qu     151644 E=     -405.8412443610 steps=  413 RMS= 0.97543E-03 Markov E=    -410.6810471     t=   620581.2
Qu     151645 E=     -410.6810536461 steps=  421 RMS= 0.88430E-03 Markov E=    -410.6810471     t=   620582.4
Qu     151646 E=     -398.2213024866 steps=  745 RMS= 0.88209E-03 Markov E=    -410.6810536     t=   620585.0
Qu     151647 E=     2942.3994712605 steps=  730 RMS= 0.80954E-03 Markov E=    -410.6810536     t=   620587.4
Qu     151648 E=     -405.9559861860 steps=  658 RMS= 0.85997E-03 Markov E=    -410.6810536     t=   620589.5
Qu     151649 E=     -394.6016174238 steps=  419 RMS= 0.98308E-03 Markov E=    -410.6810536     t=   620590.7
Qu     151650 E=     -405.8317494567 steps=  449 RMS= 0.76398E-03 Markov E=    -410.6810536     t=   620592.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     151651 E=     -410.6810505341 steps=  291 RMS= 0.93522E-03 Markov E=    -410.6810536     t=   620592.8
Qu     151652 E=     -399.6220097145 steps=  628 RMS= 0.74735E-03 Markov E=    -410.6810505     t=   620594.9
Qu     151653 E=     -410.6810682773 steps=  532 RMS= 0.71345E-03 Markov E=    -410.6810505     t=   620596.5
Qu     151654 E=     -392.2557653044 steps=  527 RMS= 0.98242E-03 Markov E=    -410.6810683     t=   620598.2
Qu     151655 E=     -405.8412610237 steps=  395 RMS= 0.88708E-03 Markov E=    -410.6810683     t=   620599.3
Qu     151656 E=     3322.4043399586 steps= 1322 RMS= 0.51493E-03 Markov E=    -410.6810683     t=   620604.5
Qu     151657 E=     -400.0513469146 steps=  399 RMS= 0.93436E-03 Markov E=    -410.6810683     t=   620605.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151658  did not converge
Qu     151658 E=   407361.4602008284 steps= 6307 RMS= 0.57006E-02 Markov E=    -410.6810683     t=   620634.0
Qu     151659 E=     -403.0689297356 steps=  451 RMS= 0.91091E-03 Markov E=    -410.6810683     t=   620635.3
Qu     151660 E=     -410.6810270546 steps=  367 RMS= 0.95460E-03 Markov E=    -410.6810683     t=   620636.3
Qu     151661 E=     -410.7035040787 steps=  769 RMS= 0.72106E-03 Markov E=    -410.6810271     t=   620639.0
WARNING - Quench  151662  did not converge
Qu     151662 E=  4181109.1297280490 steps=10000 RMS=  13.296     Markov E=    -410.7035041     t=   620684.3
Qu     151663 E=     -402.2375895755 steps=  883 RMS= 0.80977E-03 Markov E=    -410.7035041     t=   620687.5
Qu     151664 E=     -405.8206939342 steps=  555 RMS= 0.85035E-03 Markov E=    -410.7035041     t=   620689.2
Qu     151665 E=     -407.9359479001 steps=  526 RMS= 0.89822E-03 Markov E=    -410.7035041     t=   620690.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151666  did not converge
Qu     151666 E=     3416.1404751779 steps=  136 RMS=  13968.     Markov E=    -410.7035041     t=   620691.8
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     151667 E=     -410.6810569469 steps=  479 RMS= 0.90769E-03 Markov E=    -410.7035041     t=   620693.3
Qu     151668 E=     -404.2967510212 steps=  719 RMS= 0.90937E-03 Markov E=    -410.6810569     t=   620695.8
Qu     151669 E=     -397.2899146790 steps=  797 RMS= 0.95730E-03 Markov E=    -410.6810569     t=   620698.5
Qu     151670 E=     -408.6185562991 steps= 1032 RMS= 0.96906E-03 Markov E=    -410.6810569     t=   620702.4
Qu     151671 E=     -387.6261645893 steps=  885 RMS= 0.92879E-03 Markov E=    -408.6185563     t=   620705.6
Qu     151672 E=     -408.6241173329 steps=  802 RMS= 0.91543E-03 Markov E=    -408.6185563     t=   620708.4
WARNING - Quench  151673  did not converge
Qu     151673 E=  1644855.4763176640 steps=10000 RMS=  1.8777     Markov E=    -408.6241173     t=   620753.7
Qu     151674 E=     -402.0531666326 steps=  584 RMS= 0.64121E-03 Markov E=    -408.6241173     t=   620755.6
Qu     151675 E=     -389.7951391480 steps=  685 RMS= 0.88840E-03 Markov E=    -408.6241173     t=   620757.9
Qu     151676 E=     -408.6185361010 steps=  370 RMS= 0.82597E-03 Markov E=    -408.6241173     t=   620758.9
Qu     151677 E=     -393.1179741443 steps=  493 RMS= 0.98362E-03 Markov E=    -408.6185361     t=   620760.4
Qu     151678 E=     -402.0657412327 steps=  743 RMS= 0.72611E-03 Markov E=    -408.6185361     t=   620762.9
Qu     151679 E=     -400.7831828537 steps=  393 RMS= 0.91123E-03 Markov E=    -408.6185361     t=   620764.0
Qu     151680 E=     -408.6185308272 steps=  560 RMS= 0.92598E-03 Markov E=    -408.6185361     t=   620765.8
Qu     151681 E=     -380.5275079224 steps=  604 RMS= 0.98751E-03 Markov E=    -408.6185308     t=   620767.8
Qu     151682 E=     -397.1982398649 steps= 1057 RMS= 0.63107E-03 Markov E=    -408.6185308     t=   620771.8
Qu     151683 E=     -397.0761742595 steps=  871 RMS= 0.98594E-03 Markov E=    -408.6185308     t=   620774.8
Qu     151684 E=     -391.7465737068 steps=  796 RMS= 0.86649E-03 Markov E=    -408.6185308     t=   620777.6
Qu     151685 E=     -399.6927665897 steps=  491 RMS= 0.95433E-03 Markov E=    -408.6185308     t=   620779.1
Qu     151686 E=     -408.6185278023 steps=  663 RMS= 0.89829E-03 Markov E=    -408.6185308     t=   620781.3
Qu     151687 E=     -408.6185469394 steps=  388 RMS= 0.77410E-03 Markov E=    -408.6185278     t=   620782.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151688  did not converge
Qu     151688 E=   418582.1584264207 steps= 6867 RMS= 0.24109E-02 Markov E=    -408.6185469     t=   620813.2
Qu     151689 E=     -392.2332683078 steps=  958 RMS= 0.80538E-03 Markov E=    -408.6185469     t=   620816.7
Qu     151690 E=     -404.3941715166 steps=  345 RMS= 0.79025E-03 Markov E=    -408.6185469     t=   620817.6
Qu     151691 E=     -402.0527029639 steps=  562 RMS= 0.70291E-03 Markov E=    -408.6185469     t=   620819.4
Qu     151692 E=     -408.6184892013 steps=  459 RMS= 0.97742E-03 Markov E=    -408.6185469     t=   620820.7
Qu     151693 E=     -402.0531967811 steps=  700 RMS= 0.80911E-03 Markov E=    -408.6184892     t=   620823.1
Qu     151694 E=     -408.6185366492 steps=  416 RMS= 0.81792E-03 Markov E=    -408.6184892     t=   620824.3
Qu     151695 E=     -408.9987153268 steps=  563 RMS= 0.90183E-03 Markov E=    -408.6185366     t=   620826.1
Qu     151696 E=     -391.6966630083 steps=  682 RMS= 0.99861E-03 Markov E=    -408.9987153     t=   620828.4
Qu     151697 E=     -403.3156364187 steps=  533 RMS= 0.79258E-03 Markov E=    -408.9987153     t=   620830.1
Qu     151698 E=     -401.3158153979 steps=  727 RMS= 0.92288E-03 Markov E=    -408.9987153     t=   620832.7
Qu     151699 E=     -394.0544383804 steps=  740 RMS= 0.81935E-03 Markov E=    -408.9987153     t=   620835.2
Qu     151700 E=     -397.2689079490 steps=  935 RMS= 0.85214E-03 Markov E=    -408.9987153     t=   620838.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     151701 E=     -408.9986941010 steps=  334 RMS= 0.97059E-03 Markov E=    -408.9987153     t=   620839.6
Qu     151702 E=     -382.9346086760 steps=  799 RMS= 0.97068E-03 Markov E=    -408.9986941     t=   620842.4
Qu     151703 E=     -387.0071427014 steps=  676 RMS= 0.69805E-03 Markov E=    -408.9986941     t=   620844.7
Qu     151704 E=     2099.6135372307 steps=  621 RMS= 0.79076E-03 Markov E=    -408.9986941     t=   620846.8
Qu     151705 E=     -408.9987237232 steps=  422 RMS= 0.73630E-03 Markov E=    -408.9986941     t=   620847.9
Qu     151706 E=     -402.0531566273 steps=  452 RMS= 0.85868E-03 Markov E=    -408.9987237     t=   620849.2
Qu     151707 E=     -396.8287711661 steps= 1118 RMS= 0.71173E-03 Markov E=    -408.9987237     t=   620853.2
Qu     151708 E=     -408.9987053084 steps=  536 RMS= 0.87996E-03 Markov E=    -408.9987237     t=   620854.9
Qu     151709 E=     -388.0586256871 steps=  715 RMS= 0.94811E-03 Markov E=    -408.9987053     t=   620857.3
Qu     151710 E=     -402.0531770227 steps=  554 RMS= 0.91048E-03 Markov E=    -408.9987053     t=   620859.1
Qu     151711 E=     -402.2412731258 steps=  468 RMS= 0.78445E-03 Markov E=    -408.9987053     t=   620860.5
Qu     151712 E=     -393.5773584239 steps= 1062 RMS= 0.89972E-03 Markov E=    -408.9987053     t=   620864.3
Qu     151713 E=     -408.9987100382 steps=  383 RMS= 0.95119E-03 Markov E=    -408.9987053     t=   620865.3
Qu     151714 E=     -394.7369228645 steps=  674 RMS= 0.91833E-03 Markov E=    -408.9987100     t=   620867.6
Qu     151715 E=     -408.9987144065 steps=  393 RMS= 0.99882E-03 Markov E=    -408.9987100     t=   620868.8
Qu     151716 E=     -396.8014564219 steps=  503 RMS= 0.99008E-03 Markov E=    -408.9987144     t=   620870.5
Qu     151717 E=     -402.8652516822 steps=  669 RMS= 0.85746E-03 Markov E=    -408.9987144     t=   620873.1
Qu     151718 E=     -386.4466744588 steps=  641 RMS= 0.97901E-03 Markov E=    -408.9987144     t=   620875.5
Qu     151719 E=     -403.3142561859 steps=  487 RMS= 0.95117E-03 Markov E=    -408.9987144     t=   620877.2
Qu     151720 E=     -402.0531651109 steps=  477 RMS= 0.86406E-03 Markov E=    -408.9987144     t=   620878.7
Qu     151721 E=     -402.0637957044 steps=  680 RMS= 0.90506E-03 Markov E=    -408.9987144     t=   620881.4
Qu     151722 E=     -402.0634906673 steps=  525 RMS= 0.93496E-03 Markov E=    -408.9987144     t=   620883.3
Qu     151723 E=     -403.3143187647 steps=  482 RMS= 0.81959E-03 Markov E=    -408.9987144     t=   620884.9
Qu     151724 E=     -394.9851871865 steps=  957 RMS= 0.22951E-03 Markov E=    -408.9987144     t=   620889.2
WARNING - Quench  151725  did not converge
Qu     151725 E=   942169.3330910169 steps=10000 RMS=  6.1687     Markov E=    -408.9987144     t=   620944.0
Qu     151726 E=     -408.9987066362 steps=  350 RMS= 0.63107E-03 Markov E=    -408.9987144     t=   620945.0
Qu     151727 E=     -386.9192379461 steps=  735 RMS= 0.94583E-03 Markov E=    -408.9987066     t=   620947.9
Qu     151728 E=     -408.9987189283 steps=  427 RMS= 0.98492E-03 Markov E=    -408.9987066     t=   620949.3
Qu     151729 E=     -399.0948735651 steps=  696 RMS= 0.92653E-03 Markov E=    -408.9987189     t=   620952.1
Qu     151730 E=     -376.1829810490 steps=  701 RMS= 0.73141E-03 Markov E=    -408.9987189     t=   620954.8
Qu     151731 E=     -396.8286840093 steps=  550 RMS= 0.93745E-03 Markov E=    -408.9987189     t=   620956.8
Qu     151732 E=     -408.9987284296 steps=  352 RMS= 0.90008E-03 Markov E=    -408.9987189     t=   620957.9
Qu     151733 E=     -394.6831967245 steps=  891 RMS= 0.95881E-03 Markov E=    -408.9987284     t=   620961.6
Qu     151734 E=     -399.0948867499 steps=  451 RMS= 0.78078E-03 Markov E=    -408.9987284     t=   620963.1
Qu     151735 E=     -408.9987224195 steps=  648 RMS= 0.74546E-03 Markov E=    -408.9987284     t=   620965.6
Qu     151736 E=     -396.8024444708 steps=  639 RMS= 0.67315E-03 Markov E=    -408.9987224     t=   620968.1
Qu     151737 E=     -402.0531511130 steps=  375 RMS= 0.87866E-03 Markov E=    -408.9987224     t=   620969.2
Qu     151738 E=     -402.0396950065 steps=  738 RMS= 0.90519E-03 Markov E=    -408.9987224     t=   620972.1
Qu     151739 E=     -396.9042109245 steps=  728 RMS= 0.93811E-03 Markov E=    -408.9987224     t=   620975.0
Qu     151740 E=     -389.2446379853 steps=  595 RMS= 0.91536E-03 Markov E=    -408.9987224     t=   620977.2
Qu     151741 E=     -402.0531768334 steps=  341 RMS= 0.98167E-03 Markov E=    -408.9987224     t=   620978.2
Qu     151742 E=     -396.7986726332 steps=  579 RMS= 0.99572E-03 Markov E=    -408.9987224     t=   620980.3
Qu     151743 E=     -403.3142882676 steps=  630 RMS= 0.71196E-03 Markov E=    -408.9987224     t=   620982.7
Qu     151744 E=     -396.8023399563 steps=  696 RMS= 0.74344E-03 Markov E=    -408.9987224     t=   620985.4
Qu     151745 E=     -389.1663999158 steps=  688 RMS= 0.92706E-03 Markov E=    -408.9987224     t=   620988.1
Qu     151746 E=     -387.2148723022 steps=  642 RMS= 0.89368E-03 Markov E=    -408.9987224     t=   620990.6
Qu     151747 E=     -402.0531737006 steps=  542 RMS= 0.92256E-03 Markov E=    -408.9987224     t=   620992.5
Qu     151748 E=     -396.5986172195 steps=  577 RMS= 0.96229E-03 Markov E=    -408.9987224     t=   620994.6
Qu     151749 E=     -396.8023615750 steps=  681 RMS= 0.96302E-03 Markov E=    -408.9987224     t=   620997.3
Qu     151750 E=     -408.9987031209 steps=  676 RMS= 0.74207E-03 Markov E=    -408.9987224     t=   621000.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     151751 E=     -408.9987120240 steps=  376 RMS= 0.98040E-03 Markov E=    -408.9987031     t=   621001.1
Qu     151752 E=     -393.1845460613 steps=  600 RMS= 0.92348E-03 Markov E=    -408.9987120     t=   621003.4
Qu     151753 E=     -393.1481318291 steps=  608 RMS= 0.93113E-03 Markov E=    -408.9987120     t=   621005.8
Qu     151754 E=     -408.6185430920 steps=  449 RMS= 0.92619E-03 Markov E=    -408.9987120     t=   621007.2
Qu     151755 E=     -405.2337344808 steps=  489 RMS= 0.97594E-03 Markov E=    -408.6185431     t=   621008.9
Qu     151756 E=     -408.6185311286 steps=  316 RMS= 0.85578E-03 Markov E=    -408.6185431     t=   621009.7
Qu     151757 E=     -408.6185441122 steps=  406 RMS= 0.94565E-03 Markov E=    -408.6185311     t=   621011.0
Qu     151758 E=     -385.5965573114 steps=  736 RMS= 0.90486E-03 Markov E=    -408.6185441     t=   621013.9
Qu     151759 E=     -408.6185390790 steps=  476 RMS= 0.97888E-03 Markov E=    -408.6185441     t=   621015.5
Qu     151760 E=     -400.7832002601 steps=  453 RMS= 0.92155E-03 Markov E=    -408.6185391     t=   621016.9
WARNING - Quench  151761  did not converge
Qu     151761 E=  1454352.2626663550 steps=10000 RMS=  1.6611     Markov E=    -408.6185391     t=   621071.8
Qu     151762 E=     -397.1049854309 steps=  431 RMS= 0.97107E-03 Markov E=    -408.6185391     t=   621073.2
Qu     151763 E=     -389.7489471050 steps=  584 RMS= 0.95851E-03 Markov E=    -408.6185391     t=   621075.3
Qu     151764 E=     -406.4853227193 steps=  607 RMS= 0.69698E-03 Markov E=    -408.6185391     t=   621077.6
Qu     151765 E=     -399.1106749523 steps=  429 RMS= 0.95180E-03 Markov E=    -406.4853227     t=   621079.0
Qu     151766 E=     -406.4853280408 steps=  511 RMS= 0.90696E-03 Markov E=    -406.4853227     t=   621080.8
Qu     151767 E=     -406.4853069584 steps=  361 RMS= 0.72395E-03 Markov E=    -406.4853280     t=   621081.8
Qu     151768 E=     -383.5334784695 steps=  695 RMS= 0.90107E-03 Markov E=    -406.4853070     t=   621084.6
Qu     151769 E=     -404.2967731218 steps=  453 RMS= 0.88867E-03 Markov E=    -406.4853070     t=   621086.1
Qu     151770 E=     -406.4853234278 steps=  367 RMS= 0.82344E-03 Markov E=    -406.4853070     t=   621087.2
Qu     151771 E=     -392.3476089657 steps=  939 RMS= 0.89597E-03 Markov E=    -406.4853234     t=   621091.3
Qu     151772 E=     -389.1619605746 steps= 1024 RMS= 0.95020E-03 Markov E=    -406.4853234     t=   621096.0
Qu     151773 E=     -402.2681770894 steps=  642 RMS= 0.90904E-03 Markov E=    -406.4853234     t=   621098.5
Qu     151774 E=     -404.2967443623 steps=  366 RMS= 0.97019E-03 Markov E=    -406.4853234     t=   621099.5
Qu     151775 E=     -406.4853227372 steps=  430 RMS= 0.75010E-03 Markov E=    -406.4853234     t=   621100.9
Qu     151776 E=     -393.3220910357 steps=  996 RMS= 0.79833E-03 Markov E=    -406.4853227     t=   621105.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151777  did not converge
Qu     151777 E=   407366.3262237433 steps= 4532 RMS= 0.24205E-02 Markov E=    -406.4853227     t=   621130.3
Qu     151778 E=     -401.5858916233 steps=  621 RMS= 0.79987E-03 Markov E=    -406.4853227     t=   621132.6
Qu     151779 E=     -395.8477495139 steps=  486 RMS= 0.86709E-03 Markov E=    -406.4853227     t=   621134.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151780  did not converge
Qu     151780 E=   550041.9625744135 steps= 6813 RMS= 0.21390E-01 Markov E=    -406.4853227     t=   621171.1
Qu     151781 E=     -403.9381622941 steps=  676 RMS= 0.93450E-03 Markov E=    -406.4853227     t=   621173.8
Qu     151782 E=     -395.1869717872 steps=  517 RMS= 0.99504E-03 Markov E=    -406.4853227     t=   621175.6
Qu     151783 E=     -404.2967712960 steps=  548 RMS= 0.91086E-03 Markov E=    -406.4853227     t=   621177.6
Qu     151784 E=     -407.2779945783 steps=  729 RMS= 0.97508E-03 Markov E=    -406.4853227     t=   621180.5
Qu     151785 E=     -407.2779730820 steps=  396 RMS= 0.97280E-03 Markov E=    -407.2779946     t=   621181.7
Qu     151786 E=     -407.2779799242 steps=  413 RMS= 0.92846E-03 Markov E=    -407.2779731     t=   621183.0
Qu     151787 E=     -393.5490219224 steps=  634 RMS= 0.65311E-03 Markov E=    -407.2779799     t=   621185.5
Qu     151788 E=     -403.1274900185 steps=  920 RMS= 0.92860E-03 Markov E=    -407.2779799     t=   621189.2
Qu     151789 E=     -407.2779889651 steps=  325 RMS= 0.79902E-03 Markov E=    -407.2779799     t=   621190.1
Qu     151790 E=     -407.2779731178 steps=  401 RMS= 0.90983E-03 Markov E=    -407.2779890     t=   621191.3
Qu     151791 E=     -389.0425749028 steps=  620 RMS= 0.92503E-03 Markov E=    -407.2779731     t=   621193.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151792  did not converge
Qu     151792 E=   418584.6965927326 steps= 6148 RMS= 0.38356E-01 Markov E=    -407.2779731     t=   621226.9
Qu     151793 E=     -407.2780014436 steps=  359 RMS= 0.99295E-03 Markov E=    -407.2779731     t=   621228.0
Qu     151794 E=     -384.5570176796 steps=  598 RMS= 0.63975E-03 Markov E=    -407.2780014     t=   621230.2
Qu     151795 E=     -397.1609619237 steps=  408 RMS= 0.90745E-03 Markov E=    -407.2780014     t=   621231.5
Qu     151796 E=     -397.5504370419 steps=  648 RMS= 0.96275E-03 Markov E=    -407.2780014     t=   621234.0
Qu     151797 E=     -407.2780067493 steps=  530 RMS= 0.72993E-03 Markov E=    -407.2780014     t=   621235.9
Qu     151798 E=     -397.4303651580 steps=  449 RMS= 0.87668E-03 Markov E=    -407.2780067     t=   621237.3
Qu     151799 E=     -380.8347277810 steps=  474 RMS= 0.81615E-03 Markov E=    -407.2780067     t=   621238.9
Qu     151800 E=     -388.0543751961 steps=  599 RMS= 0.95091E-03 Markov E=    -407.2780067     t=   621241.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     151801 E=     -407.2779838290 steps=  299 RMS= 0.98686E-03 Markov E=    -407.2780067     t=   621242.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151802  did not converge
Qu     151802 E=     -393.5146214080 steps=  987 RMS=  3212.2     Markov E=    -407.2779838     t=   621246.2
Qu     151803 E=     -376.7689566855 steps=  723 RMS= 0.97358E-03 Markov E=    -407.2779838     t=   621249.2
Qu     151804 E=     -407.2780047283 steps=  718 RMS= 0.85978E-03 Markov E=    -407.2779838     t=   621252.1
Qu     151805 E=     -407.2779785392 steps=  476 RMS= 0.95023E-03 Markov E=    -407.2780047     t=   621253.7
Qu     151806 E=     -389.2023785486 steps=  916 RMS= 0.35230E-03 Markov E=    -407.2779785     t=   621257.7
Qu     151807 E=     -402.2278529738 steps=  391 RMS= 0.87709E-03 Markov E=    -407.2779785     t=   621258.9
Qu     151808 E=     -386.8226169415 steps=  412 RMS= 0.95209E-03 Markov E=    -407.2779785     t=   621260.2
Qu     151809 E=     -407.2780009936 steps=  504 RMS= 0.98303E-03 Markov E=    -407.2779785     t=   621261.9
Qu     151810 E=     -397.4303832758 steps=  494 RMS= 0.99266E-03 Markov E=    -407.2780010     t=   621263.6
Qu     151811 E=     -407.2780697765 steps=  605 RMS= 0.88407E-03 Markov E=    -407.2780010     t=   621265.9
Qu     151812 E=     -407.2779658961 steps=  289 RMS= 0.90446E-03 Markov E=    -407.2780698     t=   621266.7
Qu     151813 E=     -397.4304106834 steps=  516 RMS= 0.97815E-03 Markov E=    -407.2779659     t=   621268.5
Qu     151814 E=     2087.8940819215 steps=  699 RMS= 0.91854E-03 Markov E=    -407.2779659     t=   621271.3
Qu     151815 E=     -397.0779019815 steps=  478 RMS= 0.99363E-03 Markov E=    -407.2779659     t=   621273.0
Qu     151816 E=     -395.2249317227 steps=  646 RMS= 0.83529E-03 Markov E=    -407.2779659     t=   621275.5
Qu     151817 E=     -397.5504481767 steps=  527 RMS= 0.78528E-03 Markov E=    -407.2779659     t=   621277.3
Qu     151818 E=     -397.0781266557 steps=  824 RMS= 0.68259E-03 Markov E=    -407.2779659     t=   621280.8
Qu     151819 E=     -397.4304013245 steps=  573 RMS= 0.97001E-03 Markov E=    -407.2779659     t=   621282.8
Qu     151820 E=     -397.4303866107 steps=  490 RMS= 0.84096E-03 Markov E=    -407.2779659     t=   621284.5
WARNING - Quench  151821  did not converge
Qu     151821 E=  2239025.8306151790 steps=10000 RMS= 0.88809     Markov E=    -407.2779659     t=   621339.8
Qu     151822 E=     -407.2779774332 steps=  419 RMS= 0.90300E-03 Markov E=    -407.2779659     t=   621341.1
Qu     151823 E=     -386.9220461811 steps=  665 RMS= 0.93161E-03 Markov E=    -407.2779774     t=   621343.8
Qu     151824 E=     -396.5511433149 steps=  403 RMS= 0.98712E-03 Markov E=    -407.2779774     t=   621345.0
Qu     151825 E=     -397.1609114623 steps=  457 RMS= 0.74161E-03 Markov E=    -407.2779774     t=   621346.5
Qu     151826 E=     -407.2779842953 steps=  477 RMS= 0.90874E-03 Markov E=    -407.2779774     t=   621348.0
Qu     151827 E=     -407.2779506076 steps=  299 RMS= 0.97529E-03 Markov E=    -407.2779843     t=   621348.8
Qu     151828 E=     -399.7347088467 steps=  656 RMS= 0.99842E-03 Markov E=    -407.2779506     t=   621351.3
Qu     151829 E=     -399.4804382889 steps=  613 RMS= 0.97918E-03 Markov E=    -407.2779506     t=   621353.7
Qu     151830 E=     -395.7879826493 steps=  706 RMS= 0.96022E-03 Markov E=    -407.2779506     t=   621356.5
Qu     151831 E=     -384.9346877467 steps=  755 RMS= 0.86467E-03 Markov E=    -407.2779506     t=   621359.5
Qu     151832 E=     -397.0826380580 steps=  567 RMS= 0.91707E-03 Markov E=    -407.2779506     t=   621361.6
Qu     151833 E=     -397.6541311438 steps=  555 RMS= 0.92003E-03 Markov E=    -407.2779506     t=   621363.7
Qu     151834 E=     -399.2604351651 steps=  677 RMS= 0.99736E-03 Markov E=    -407.2779506     t=   621366.3
Qu     151835 E=     -386.3362449268 steps=  753 RMS= 0.97552E-03 Markov E=    -407.2779506     t=   621369.5
Qu     151836 E=     -396.0687856105 steps=  735 RMS= 0.93952E-03 Markov E=    -407.2779506     t=   621372.5
Qu     151837 E=     -396.5511716836 steps=  454 RMS= 0.98565E-03 Markov E=    -407.2779506     t=   621374.0
Qu     151838 E=     -393.5490433590 steps=  591 RMS= 0.91176E-03 Markov E=    -407.2779506     t=   621376.3
Qu     151839 E=     -394.9703138942 steps=  481 RMS= 0.97138E-03 Markov E=    -407.2779506     t=   621377.9
Qu     151840 E=     -406.6670893404 steps=  401 RMS= 0.94729E-03 Markov E=    -407.2779506     t=   621379.1
Qu     151841 E=     -407.2779835652 steps=  355 RMS= 0.88435E-03 Markov E=    -407.2779506     t=   621380.2
Qu     151842 E=     -407.2779511263 steps=  349 RMS= 0.99241E-03 Markov E=    -407.2779836     t=   621381.2
Qu     151843 E=     -393.5490672177 steps=  550 RMS= 0.95213E-03 Markov E=    -407.2779511     t=   621383.2
Qu     151844 E=     -407.2779840173 steps=  507 RMS= 0.95010E-03 Markov E=    -407.2779511     t=   621384.9
Qu     151845 E=     -399.2577733985 steps=  556 RMS= 0.90061E-03 Markov E=    -407.2779840     t=   621386.9
Qu     151846 E=     -398.9480678100 steps=  406 RMS= 0.79330E-03 Markov E=    -407.2779840     t=   621388.2
Qu     151847 E=     -395.2249404421 steps=  550 RMS= 0.97400E-03 Markov E=    -407.2779840     t=   621390.1
Qu     151848 E=     -407.2786424531 steps=  806 RMS= 0.95233E-03 Markov E=    -407.2779840     t=   621393.5
Qu     151849 E=     -388.6814606003 steps=  781 RMS= 0.69969E-03 Markov E=    -407.2786425     t=   621396.7
WARNING - Quench  151850  did not converge
Qu     151850 E=   912842.9440520096 steps=10000 RMS= 0.21722     Markov E=    -407.2786425     t=   621450.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     151851 E=     -397.4304079978 steps=  456 RMS= 0.97045E-03 Markov E=    -407.2786425     t=   621451.8
Qu     151852 E=     -407.2779849134 steps=  315 RMS= 0.82872E-03 Markov E=    -407.2786425     t=   621452.8
Qu     151853 E=     -388.6877427772 steps=  594 RMS= 0.98807E-03 Markov E=    -407.2779849     t=   621455.0
Qu     151854 E=     -407.2780025863 steps=  495 RMS= 0.71505E-03 Markov E=    -407.2779849     t=   621456.7
Qu     151855 E=     -407.2779902774 steps=  433 RMS= 0.92039E-03 Markov E=    -407.2780026     t=   621458.0
Qu     151856 E=     -396.1908976939 steps=  514 RMS= 0.94498E-03 Markov E=    -407.2779903     t=   621459.8
Qu     151857 E=     -393.9484515590 steps=  730 RMS= 0.61455E-03 Markov E=    -407.2779903     t=   621462.8
Qu     151858 E=     -407.2779675023 steps=  497 RMS= 0.89175E-03 Markov E=    -407.2779903     t=   621464.5
Qu     151859 E=     -407.2779657200 steps=  435 RMS= 0.94018E-03 Markov E=    -407.2779675     t=   621465.9
Qu     151860 E=     -407.2779654875 steps=  354 RMS= 0.94317E-03 Markov E=    -407.2779657     t=   621466.9
Qu     151861 E=     -386.3407782920 steps=  617 RMS= 0.84673E-03 Markov E=    -407.2779655     t=   621469.3
Qu     151862 E=     -402.5213923691 steps=  442 RMS= 0.94197E-03 Markov E=    -407.2779655     t=   621470.7
Qu     151863 E=     -401.2898493108 steps=  493 RMS= 0.90830E-03 Markov E=    -402.5213924     t=   621472.4
Qu     151864 E=     -386.2236621359 steps=  684 RMS= 0.93293E-03 Markov E=    -402.5213924     t=   621475.2
Qu     151865 E=     2100.1005936800 steps=  636 RMS= 0.96387E-03 Markov E=    -402.5213924     t=   621477.6
Qu     151866 E=     -399.2700909715 steps=  687 RMS= 0.99665E-03 Markov E=    -402.5213924     t=   621480.4
Qu     151867 E=     -399.2700839801 steps=  502 RMS= 0.86804E-03 Markov E=    -399.2700910     t=   621482.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151868  did not converge
Qu     151868 E=   919926.0830045848 steps= 9724 RMS= 0.16335E-01 Markov E=    -399.2700840     t=   621535.4
Qu     151869 E=     -399.2700934342 steps=  498 RMS= 0.88339E-03 Markov E=    -399.2700840     t=   621537.1
Qu     151870 E=     -399.2700800573 steps=  611 RMS= 0.91525E-03 Markov E=    -399.2700934     t=   621539.4
Qu     151871 E=     -399.2701075620 steps=  549 RMS= 0.96254E-03 Markov E=    -399.2700801     t=   621541.4
Qu     151872 E=     -393.0199820648 steps=  706 RMS= 0.92546E-03 Markov E=    -399.2701076     t=   621544.3
Qu     151873 E=     -388.9076415303 steps=  649 RMS= 0.69300E-03 Markov E=    -399.2701076     t=   621546.8
Qu     151874 E=     -399.2700583511 steps=  719 RMS= 0.65049E-03 Markov E=    -399.2701076     t=   621549.7
Qu     151875 E=     -391.3113114619 steps=  756 RMS= 0.96605E-03 Markov E=    -399.2700584     t=   621552.7
Qu     151876 E=     -385.1459055968 steps=  645 RMS= 0.72474E-03 Markov E=    -399.2700584     t=   621555.3
Qu     151877 E=     -396.6481965655 steps=  808 RMS= 0.81280E-03 Markov E=    -399.2700584     t=   621558.6
Qu     151878 E=     -390.5711137588 steps=  728 RMS= 0.64360E-03 Markov E=    -399.2700584     t=   621561.6
Qu     151879 E=     -399.2700721818 steps=  694 RMS= 0.97157E-03 Markov E=    -399.2700584     t=   621564.4
Qu     151880 E=     -399.2787205790 steps=  578 RMS= 0.91118E-03 Markov E=    -399.2700722     t=   621566.5
Qu     151881 E=     -397.1057568413 steps=  493 RMS= 0.92913E-03 Markov E=    -399.2787206     t=   621568.2
Qu     151882 E=     -390.0048203265 steps=  832 RMS= 0.98779E-03 Markov E=    -399.2787206     t=   621571.7
Qu     151883 E=     -399.2700546270 steps=  530 RMS= 0.72601E-03 Markov E=    -399.2787206     t=   621573.6
Qu     151884 E=     2962.8694741347 steps=  650 RMS= 0.90325E-03 Markov E=    -399.2700546     t=   621576.2
Qu     151885 E=     -399.3815203470 steps=  522 RMS= 0.97015E-03 Markov E=    -399.2700546     t=   621578.0
Qu     151886 E=     -399.3665169667 steps=  468 RMS= 0.99208E-03 Markov E=    -399.3815203     t=   621579.6
Qu     151887 E=     -399.3629486703 steps=  458 RMS= 0.89977E-03 Markov E=    -399.3665170     t=   621581.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151888  did not converge
Qu     151888 E=   557938.6374672852 steps= 8903 RMS= 0.84694E-02 Markov E=    -399.3629487     t=   621629.9
Qu     151889 E=     -387.6839610951 steps=  594 RMS= 0.97991E-03 Markov E=    -399.3629487     t=   621632.2
Qu     151890 E=     -399.2700589920 steps=  638 RMS= 0.97793E-03 Markov E=    -399.3629487     t=   621634.7
Qu     151891 E=     -399.3629321264 steps=  411 RMS= 0.95703E-03 Markov E=    -399.2700590     t=   621636.0
Qu     151892 E=     -399.3629160795 steps=  375 RMS= 0.98342E-03 Markov E=    -399.3629321     t=   621637.1
Qu     151893 E=     -399.3629432528 steps=  375 RMS= 0.95914E-03 Markov E=    -399.3629161     t=   621638.2
Qu     151894 E=     -390.4105911123 steps=  541 RMS= 0.92606E-03 Markov E=    -399.3629433     t=   621640.2
Qu     151895 E=     -398.5202068868 steps=  670 RMS= 0.95994E-03 Markov E=    -399.3629433     t=   621642.8
Qu     151896 E=     -398.4825432705 steps=  749 RMS= 0.97169E-03 Markov E=    -398.5202069     t=   621645.8
Qu     151897 E=     -398.4792873160 steps=  405 RMS= 0.87412E-03 Markov E=    -398.4825433     t=   621647.1
Qu     151898 E=     -398.4792473494 steps=  374 RMS= 0.96122E-03 Markov E=    -398.4792873     t=   621648.2
WARNING - Quench  151899  did not converge
Qu     151899 E=  1454356.8825692240 steps=10000 RMS=  3.9851     Markov E=    -398.4792473     t=   621702.5
Qu     151900 E=     -398.1372709837 steps=  701 RMS= 0.84783E-03 Markov E=    -398.4792473     t=   621705.3
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     151901 E=     2965.6251581736 steps= 1143 RMS= 0.91929E-03 Markov E=    -398.1372710     t=   621710.5
Qu     151902 E=     -397.2078343520 steps=  488 RMS= 0.96981E-03 Markov E=    -398.1372710     t=   621712.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151903  did not converge
Qu     151903 E=   550464.5454656809 steps= 9858 RMS= 0.11649E-01 Markov E=    -397.2078344     t=   621765.1
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu     151904 E=     -397.2414021664 steps=  624 RMS= 0.94620E-03 Markov E=    -397.2078344     t=   621767.5
Qu     151905 E=     -397.2420496229 steps=  471 RMS= 0.87271E-03 Markov E=    -397.2414022     t=   621769.2
Qu     151906 E=     -397.2051485216 steps=  437 RMS= 0.90119E-03 Markov E=    -397.2420496     t=   621770.6
Qu     151907 E=     -399.2700975967 steps=  837 RMS= 0.88791E-03 Markov E=    -397.2051485     t=   621774.1
Qu     151908 E=     -399.0356144557 steps=  802 RMS= 0.94247E-03 Markov E=    -399.2700976     t=   621777.5
Qu     151909 E=     -399.2700667857 steps=  493 RMS= 0.68890E-03 Markov E=    -399.2700976     t=   621779.1
Qu     151910 E=     -399.2700746268 steps=  575 RMS= 0.96689E-03 Markov E=    -399.2700668     t=   621781.3
Qu     151911 E=     -402.5213267006 steps=  323 RMS= 0.86133E-03 Markov E=    -399.2700746     t=   621782.1
Qu     151912 E=     -386.2018088500 steps=  674 RMS= 0.94612E-03 Markov E=    -402.5213267     t=   621784.8
Qu     151913 E=     -365.4565730006 steps=  529 RMS= 0.93254E-03 Markov E=    -402.5213267     t=   621786.7
Qu     151914 E=     -402.5214632289 steps=  423 RMS= 0.94298E-03 Markov E=    -402.5213267     t=   621788.0
Qu     151915 E=     -399.2700819052 steps=  771 RMS= 0.88501E-03 Markov E=    -402.5214632     t=   621791.2
Qu     151916 E=     -399.2701043229 steps=  643 RMS= 0.64740E-03 Markov E=    -402.5214632     t=   621793.7
Qu     151917 E=     -399.2700772505 steps=  502 RMS= 0.88270E-03 Markov E=    -399.2701043     t=   621795.5
Qu     151918 E=     -399.2700807266 steps=  477 RMS= 0.83088E-03 Markov E=    -399.2700773     t=   621797.1
Qu     151919 E=     2101.8490668830 steps=  758 RMS= 0.89759E-03 Markov E=    -399.2700807     t=   621800.2
Qu     151920 E=     -398.9344818638 steps=  637 RMS= 0.96811E-03 Markov E=    -399.2700807     t=   621802.7
Qu     151921 E=     -404.3233934250 steps=  806 RMS= 0.87521E-03 Markov E=    -398.9344819     t=   621806.1
Qu     151922 E=     2969.9762586907 steps=  868 RMS= 0.66271E-03 Markov E=    -404.3233934     t=   621809.8
Qu     151923 E=     -404.3233700496 steps=  399 RMS= 0.98494E-03 Markov E=    -404.3233934     t=   621811.0
Qu     151924 E=     -404.3233868717 steps=  700 RMS= 0.89817E-03 Markov E=    -404.3233700     t=   621813.8
Qu     151925 E=     -395.1630312700 steps=  521 RMS= 0.98187E-03 Markov E=    -404.3233869     t=   621815.7
Qu     151926 E=     -404.3287851250 steps=  742 RMS= 0.66303E-03 Markov E=    -404.3233869     t=   621818.7
Qu     151927 E=     -394.6094773377 steps=  632 RMS= 0.86152E-03 Markov E=    -404.3287851     t=   621821.1
Qu     151928 E=     -388.3711736747 steps=  883 RMS= 0.99662E-03 Markov E=    -404.3287851     t=   621824.9
Qu     151929 E=     -397.8082277597 steps=  748 RMS= 0.77887E-03 Markov E=    -404.3287851     t=   621827.9
Qu     151930 E=     -404.3233540954 steps=  737 RMS= 0.76892E-03 Markov E=    -404.3287851     t=   621830.8
Qu     151931 E=     -404.3233689074 steps=  345 RMS= 0.77232E-03 Markov E=    -404.3233541     t=   621831.8
Qu     151932 E=     -398.2480611198 steps=  754 RMS= 0.43112E-03 Markov E=    -404.3233689     t=   621834.9
Qu     151933 E=     2093.3375360069 steps=  544 RMS= 0.85489E-03 Markov E=    -404.3233689     t=   621836.8
Qu     151934 E=     -405.5164415878 steps=  713 RMS= 0.83282E-03 Markov E=    -404.3233689     t=   621839.6
Qu     151935 E=     -404.3102024937 steps=  843 RMS= 0.94960E-03 Markov E=    -405.5164416     t=   621843.1
Qu     151936 E=     -392.1710600170 steps=  466 RMS= 0.70166E-03 Markov E=    -405.5164416     t=   621844.6
Qu     151937 E=     -390.5337283988 steps=  905 RMS= 0.36950E-03 Markov E=    -405.5164416     t=   621848.4
Qu     151938 E=     -391.5103375844 steps=  701 RMS= 0.81177E-03 Markov E=    -405.5164416     t=   621851.2
Qu     151939 E=     -398.2475238702 steps=  459 RMS= 0.75781E-03 Markov E=    -405.5164416     t=   621852.8
Qu     151940 E=     -394.5964074482 steps=  435 RMS= 0.99183E-03 Markov E=    -405.5164416     t=   621854.2
Qu     151941 E=     -394.6354781555 steps=  760 RMS= 0.98568E-03 Markov E=    -405.5164416     t=   621857.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151942  did not converge
Qu     151942 E=   418588.5563714558 steps= 6334 RMS= 0.36284E-02 Markov E=    -405.5164416     t=   621892.1
Qu     151943 E=     -396.9629635752 steps=  626 RMS= 0.89513E-03 Markov E=    -405.5164416     t=   621894.5
Qu     151944 E=     -397.6541810610 steps=  608 RMS= 0.73254E-03 Markov E=    -405.5164416     t=   621896.8
Qu     151945 E=     -404.3233511689 steps=  325 RMS= 0.97748E-03 Markov E=    -405.5164416     t=   621897.7
Qu     151946 E=     -404.3233729527 steps=  385 RMS= 0.90584E-03 Markov E=    -404.3233512     t=   621898.8
Qu     151947 E=     -397.6558135834 steps=  396 RMS= 0.99666E-03 Markov E=    -404.3233730     t=   621900.0
Qu     151948 E=     -336.5918236980 steps=  655 RMS= 0.91243E-03 Markov E=    -404.3233730     t=   621902.5
Qu     151949 E=     1582.4327510218 steps=  600 RMS= 0.96790E-03 Markov E=    -404.3233730     t=   621904.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151950  did not converge
Qu     151950 E=   555411.0866186253 steps= 6227 RMS= 0.68899E-02 Markov E=    -404.3233730     t=   621938.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     151951 E=     -404.3233595934 steps=  426 RMS= 0.92384E-03 Markov E=    -404.3233730     t=   621940.1
Qu     151952 E=     -394.5963981259 steps=  507 RMS= 0.90958E-03 Markov E=    -404.3233596     t=   621941.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151953  did not converge
Qu     151953 E=   404310.9643635940 steps= 5174 RMS= 0.54213E-02 Markov E=    -404.3233596     t=   621970.0
Qu     151954 E=     -393.6962108115 steps=  512 RMS= 0.90488E-03 Markov E=    -404.3233596     t=   621971.7
Qu     151955 E=     -403.3237981640 steps=  499 RMS= 0.98092E-03 Markov E=    -404.3233596     t=   621973.4
Qu     151956 E=     -400.3351659905 steps=  730 RMS= 0.91449E-03 Markov E=    -403.3237982     t=   621976.4
Qu     151957 E=     -396.0614901704 steps=  723 RMS= 0.93377E-03 Markov E=    -403.3237982     t=   621979.3
Qu     151958 E=     -396.6958292649 steps=  560 RMS= 0.78825E-03 Markov E=    -403.3237982     t=   621981.3
Qu     151959 E=     -398.5697428860 steps=  583 RMS= 0.95936E-03 Markov E=    -403.3237982     t=   621983.5
Qu     151960 E=     -396.0614755626 steps=  673 RMS= 0.64112E-03 Markov E=    -403.3237982     t=   621986.1
Qu     151961 E=     -395.5860694143 steps=  659 RMS= 0.90317E-03 Markov E=    -403.3237982     t=   621988.6
Qu     151962 E=     -399.6065593003 steps=  446 RMS= 0.57903E-03 Markov E=    -403.3237982     t=   621990.0
Qu     151963 E=     -403.3238004904 steps=  474 RMS= 0.99615E-03 Markov E=    -403.3237982     t=   621991.6
Qu     151964 E=     -394.1700150823 steps=  804 RMS= 0.85635E-03 Markov E=    -403.3238005     t=   621995.0
Qu     151965 E=     -403.3237914317 steps=  362 RMS= 0.86710E-03 Markov E=    -403.3238005     t=   621996.0
Qu     151966 E=     -401.5927496071 steps=  386 RMS= 0.99515E-03 Markov E=    -403.3237914     t=   621997.1
Qu     151967 E=     -398.7216556374 steps=  385 RMS= 0.97980E-03 Markov E=    -401.5927496     t=   621998.3
Qu     151968 E=     -405.7264218762 steps=  521 RMS= 0.66927E-03 Markov E=    -401.5927496     t=   622000.1
Qu     151969 E=     -405.7263688101 steps=  360 RMS= 0.92165E-03 Markov E=    -405.7264219     t=   622001.1
Qu     151970 E=     -405.7261482894 steps=  792 RMS= 0.67413E-03 Markov E=    -405.7263688     t=   622004.4
Qu     151971 E=     -405.7263987770 steps=  324 RMS= 0.95120E-03 Markov E=    -405.7261483     t=   622005.3
Qu     151972 E=     -386.6829834302 steps=  577 RMS= 0.85086E-03 Markov E=    -405.7263988     t=   622007.4
Qu     151973 E=     -399.3781086579 steps=  413 RMS= 0.97727E-03 Markov E=    -405.7263988     t=   622008.7
Qu     151974 E=     -388.9244809836 steps=  817 RMS= 0.86075E-03 Markov E=    -405.7263988     t=   622012.1
Qu     151975 E=     -390.7765647338 steps=  663 RMS= 0.69320E-03 Markov E=    -405.7263988     t=   622014.7
Qu     151976 E=     -404.7972598196 steps=  435 RMS= 0.90394E-03 Markov E=    -405.7263988     t=   622016.1
Qu     151977 E=     -392.2976457671 steps=  739 RMS= 0.91567E-03 Markov E=    -404.7972598     t=   622019.1
Qu     151978 E=     2104.1934235953 steps=  605 RMS= 0.96138E-03 Markov E=    -404.7972598     t=   622021.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151979  did not converge
Qu     151979 E=   418589.3958892070 steps= 7170 RMS= 0.19130E-01 Markov E=    -404.7972598     t=   622060.3
Qu     151980 E=     -404.7922731696 steps=  751 RMS= 0.98913E-03 Markov E=    -404.7972598     t=   622063.3
Qu     151981 E=     -396.2485590996 steps=  510 RMS= 0.84478E-03 Markov E=    -404.7922732     t=   622065.1
Qu     151982 E=     -389.6365041301 steps=  714 RMS= 0.94986E-03 Markov E=    -404.7922732     t=   622068.0
Qu     151983 E=     -393.5369236940 steps=  653 RMS= 0.79165E-03 Markov E=    -404.7922732     t=   622070.5
Qu     151984 E=     -405.7264277692 steps=  441 RMS= 0.62101E-03 Markov E=    -404.7922732     t=   622071.9
Qu     151985 E=     -380.6749766274 steps= 1031 RMS= 0.90747E-03 Markov E=    -405.7264278     t=   622076.3
Qu     151986 E=     -405.7264037841 steps=  443 RMS= 0.97562E-03 Markov E=    -405.7264278     t=   622077.7
Qu     151987 E=     -399.3781031497 steps=  388 RMS= 0.66557E-03 Markov E=    -405.7264038     t=   622078.8
Qu     151988 E=     -386.2050437098 steps=  614 RMS= 0.98976E-03 Markov E=    -405.7264038     t=   622081.1
Qu     151989 E=     -389.1163075813 steps=  637 RMS= 0.80073E-03 Markov E=    -405.7264038     t=   622083.5
Qu     151990 E=     -405.7264191235 steps=  403 RMS= 0.97169E-03 Markov E=    -405.7264038     t=   622084.8
Qu     151991 E=   149690.8977758234 steps= 4272 RMS= 0.82503E-03 Markov E=    -405.7264191     t=   622106.9
Qu     151992 E=     -401.0256618858 steps=  488 RMS= 0.96949E-03 Markov E=    -405.7264191     t=   622108.6
Qu     151993 E=     -396.4269115742 steps=  474 RMS= 0.67147E-03 Markov E=    -405.7264191     t=   622110.1
Qu     151994 E=     -405.7264082613 steps=  692 RMS= 0.69441E-03 Markov E=    -405.7264191     t=   622112.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  151995  did not converge
Qu     151995 E=     -397.6258670094 steps=  990 RMS= 0.58335     Markov E=    -405.7264083     t=   622117.2
Qu     151996 E=     -405.7264157976 steps=  367 RMS= 0.88744E-03 Markov E=    -405.7264083     t=   622118.3
Qu     151997 E=     -399.1229817291 steps=  508 RMS= 0.76087E-03 Markov E=    -405.7264158     t=   622120.1
Qu     151998 E=     -405.7264319929 steps=  826 RMS= 0.55490E-03 Markov E=    -405.7264158     t=   622123.5
Qu     151999 E=     -404.7966435851 steps=  932 RMS= 0.83210E-03 Markov E=    -405.7264320     t=   622127.6
Qu     152000 E=     -404.7966058000 steps=  345 RMS= 0.93658E-03 Markov E=    -404.7966436     t=   622128.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     152001 E=     -397.4675601598 steps=  448 RMS= 0.75385E-03 Markov E=    -404.7966058     t=   622130.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152002  did not converge
Qu     152002 E=   407375.5099161610 steps= 6118 RMS= 0.39493E-02 Markov E=    -404.7966058     t=   622163.3
Qu     152003 E=     -401.7601117540 steps=  403 RMS= 0.62167E-03 Markov E=    -404.7966058     t=   622164.6
Qu     152004 E=     -389.6011360508 steps=  620 RMS= 0.98779E-03 Markov E=    -404.7966058     t=   622166.9
Qu     152005 E=     -393.2741132891 steps= 1021 RMS= 0.97886E-03 Markov E=    -404.7966058     t=   622171.3
Qu     152006 E=     -376.6241995454 steps=  550 RMS= 0.97579E-03 Markov E=    -404.7966058     t=   622173.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152007  did not converge
Qu     152007 E=   971913.9830182390 steps= 7606 RMS= 0.28604E-01 Markov E=    -404.7966058     t=   622214.2
Qu     152008 E=     -401.5927539015 steps=  609 RMS= 0.95085E-03 Markov E=    -404.7966058     t=   622216.5
Qu     152009 E=     -390.7762272115 steps=  596 RMS= 0.92162E-03 Markov E=    -404.7966058     t=   622218.7
Qu     152010 E=     -396.2484869314 steps=  498 RMS= 0.89075E-03 Markov E=    -404.7966058     t=   622220.4
Qu     152011 E=     -393.1299230056 steps=  774 RMS= 0.82157E-03 Markov E=    -404.7966058     t=   622223.5
Qu     152012 E=     -404.7966154586 steps=  443 RMS= 0.99864E-03 Markov E=    -404.7966058     t=   622224.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152013  did not converge
Qu     152013 E=     -399.1350633239 steps=  991 RMS= 0.15859     Markov E=    -404.7966155     t=   622229.2
Qu     152014 E=     -372.2237959337 steps=  642 RMS= 0.73921E-03 Markov E=    -404.7966155     t=   622231.6
Qu     152015 E=     -395.6694864807 steps=  391 RMS= 0.95452E-03 Markov E=    -404.7966155     t=   622232.8
Qu     152016 E=     -404.7965623904 steps=  905 RMS= 0.99160E-03 Markov E=    -404.7966155     t=   622236.7
Qu     152017 E=     -393.0751108177 steps=  714 RMS= 0.87406E-03 Markov E=    -404.7965624     t=   622239.5
Qu     152018 E=     -384.4972820615 steps=  494 RMS= 0.86235E-03 Markov E=    -404.7965624     t=   622241.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152019  did not converge
Qu     152019 E=     -393.0492600956 steps=  996 RMS= 0.11515E-01 Markov E=    -404.7965624     t=   622245.7
Qu     152020 E=     -396.2668090697 steps=  565 RMS= 0.92729E-03 Markov E=    -404.7965624     t=   622247.7
Qu     152021 E=     -404.9111013891 steps=  853 RMS= 0.97731E-03 Markov E=    -404.7965624     t=   622251.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152022  did not converge
Qu     152022 E=   373936.5657807852 steps= 7784 RMS= 0.71763E-02 Markov E=    -404.9111014     t=   622293.8
Qu     152023 E=     -389.0043882246 steps=  606 RMS= 0.69784E-03 Markov E=    -404.9111014     t=   622296.0
Qu     152024 E=     -384.4235134065 steps=  715 RMS= 0.99601E-03 Markov E=    -404.9111014     t=   622298.8
Qu     152025 E=     -399.6025474390 steps=  757 RMS= 0.88886E-03 Markov E=    -404.9111014     t=   622301.9
Qu     152026 E=     -404.7966303583 steps=  413 RMS= 0.84400E-03 Markov E=    -404.9111014     t=   622303.2
Qu     152027 E=     -404.7965769718 steps=  882 RMS= 0.86585E-03 Markov E=    -404.7966304     t=   622307.0
Qu     152028 E=     -393.1286249772 steps=  747 RMS= 0.35916E-03 Markov E=    -404.7965770     t=   622310.0
Qu     152029 E=     -393.2439180107 steps=  670 RMS= 0.87137E-03 Markov E=    -404.7965770     t=   622312.6
Qu     152030 E=     -404.7966176545 steps=  729 RMS= 0.88568E-03 Markov E=    -404.7965770     t=   622315.5
Qu     152031 E=     -404.7966317010 steps=  795 RMS= 0.95657E-03 Markov E=    -404.7966177     t=   622318.8
Qu     152032 E=     -381.0561058482 steps=  639 RMS= 0.83839E-03 Markov E=    -404.7966317     t=   622321.2
Qu     152033 E=     -404.7966309949 steps=  484 RMS= 0.87650E-03 Markov E=    -404.7966317     t=   622322.8
Qu     152034 E=     2926.1845052881 steps=  642 RMS= 0.95881E-03 Markov E=    -404.7966310     t=   622325.3
Qu     152035 E=     -393.6096229313 steps=  428 RMS= 0.97915E-03 Markov E=    -404.7966310     t=   622326.6
Qu     152036 E=     -385.4460944241 steps=  815 RMS= 0.78257E-03 Markov E=    -404.7966310     t=   622329.8
Qu     152037 E=     -404.7966566579 steps=  786 RMS= 0.93311E-03 Markov E=    -404.7966310     t=   622333.0
Qu     152038 E=     -396.2263703192 steps=  548 RMS= 0.99981E-03 Markov E=    -404.7966567     t=   622335.0
Qu     152039 E=     -391.4250979010 steps=  471 RMS= 0.80891E-03 Markov E=    -404.7966567     t=   622336.5
Qu     152040 E=     -404.7966098666 steps=  543 RMS= 0.98233E-03 Markov E=    -404.7966567     t=   622338.5
Qu     152041 E=     -404.7965940764 steps=  898 RMS= 0.81664E-03 Markov E=    -404.7966099     t=   622342.3
Qu     152042 E=     -397.4387173260 steps=  823 RMS= 0.96285E-03 Markov E=    -404.7965941     t=   622345.8
Qu     152043 E=     -376.4637579743 steps= 1063 RMS= 0.92434E-03 Markov E=    -404.7965941     t=   622350.3
Qu     152044 E=     -399.0308725799 steps=  676 RMS= 0.73244E-03 Markov E=    -404.7965941     t=   622353.0
Qu     152045 E=     -392.5792207117 steps=  712 RMS= 0.94436E-03 Markov E=    -404.7965941     t=   622355.7
Qu     152046 E=     -377.7862033203 steps=  610 RMS= 0.98722E-03 Markov E=    -404.7965941     t=   622357.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152047  did not converge
Qu     152047 E=     -393.0700263118 steps=  991 RMS= 0.31394E-02 Markov E=    -404.7965941     t=   622362.4
Qu     152048 E=     -402.1273456344 steps=  920 RMS= 0.71637E-03 Markov E=    -404.7965941     t=   622366.4
Qu     152049 E=     -396.3925453267 steps=  454 RMS= 0.99551E-03 Markov E=    -404.7965941     t=   622367.9
Qu     152050 E=     -396.2523662170 steps=  430 RMS= 0.88515E-03 Markov E=    -404.7965941     t=   622369.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     152051 E=     -399.3781192562 steps=  544 RMS= 0.89192E-03 Markov E=    -404.7965941     t=   622371.2
Qu     152052 E=     -401.4718409168 steps=  408 RMS= 0.82723E-03 Markov E=    -404.7965941     t=   622372.4
WARNING - Quench  152053  did not converge
Qu     152053 E=  2740806.9346836340 steps=10000 RMS=  4.7360     Markov E=    -404.7965941     t=   622426.9
Qu     152054 E=     -404.7966108981 steps=  320 RMS= 0.82877E-03 Markov E=    -404.7965941     t=   622427.8
Qu     152055 E=     -404.7965956897 steps=  835 RMS= 0.88815E-03 Markov E=    -404.7966109     t=   622431.3
Qu     152056 E=     -397.3277792284 steps=  743 RMS= 0.93111E-03 Markov E=    -404.7965957     t=   622434.3
Qu     152057 E=     -405.7264233876 steps=  572 RMS= 0.86218E-03 Markov E=    -404.7965957     t=   622436.4
Qu     152058 E=     -405.7264056800 steps=  310 RMS= 0.89991E-03 Markov E=    -405.7264234     t=   622437.2
Qu     152059 E=     -403.3237977089 steps=  360 RMS= 0.95043E-03 Markov E=    -405.7264057     t=   622438.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152060  did not converge
Qu     152060 E=     -380.5070248895 steps=  992 RMS= 0.10191E-01 Markov E=    -405.7264057     t=   622442.4
Qu     152061 E=     -388.9606872058 steps=  698 RMS= 0.76391E-03 Markov E=    -405.7264057     t=   622445.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152062  did not converge
Qu     152062 E=   407370.7981039432 steps= 5715 RMS= 0.31672E-02 Markov E=    -405.7264057     t=   622476.0
Qu     152063 E=     -399.3781123201 steps=  432 RMS= 0.69177E-03 Markov E=    -405.7264057     t=   622477.3
Qu     152064 E=     -405.7264099016 steps=  322 RMS= 0.93517E-03 Markov E=    -405.7264057     t=   622478.2
Qu     152065 E=     -405.7263752687 steps=  767 RMS= 0.92078E-03 Markov E=    -405.7264099     t=   622481.3
Qu     152066 E=     1195.4552462377 steps= 1166 RMS= 0.83849E-03 Markov E=    -405.7263753     t=   622486.6
Qu     152067 E=     -405.7264048748 steps=  372 RMS= 0.85436E-03 Markov E=    -405.7263753     t=   622487.7
Qu     152068 E=     -387.5898691435 steps=  546 RMS= 0.91810E-03 Markov E=    -405.7264049     t=   622489.6
Qu     152069 E=     -390.7764135407 steps=  620 RMS= 0.90640E-03 Markov E=    -405.7264049     t=   622491.9
Qu     152070 E=     -405.7261433659 steps=  883 RMS= 0.81824E-03 Markov E=    -405.7264049     t=   622495.8
Qu     152071 E=     -406.8253561532 steps=  506 RMS= 0.90334E-03 Markov E=    -405.7261434     t=   622497.5
Qu     152072 E=     -406.8253421992 steps=  316 RMS= 0.88344E-03 Markov E=    -406.8253562     t=   622498.4
Qu     152073 E=     -403.0991266343 steps=  597 RMS= 0.96747E-03 Markov E=    -406.8253422     t=   622500.7
Qu     152074 E=     -382.1996207420 steps=  598 RMS= 0.86623E-03 Markov E=    -406.8253422     t=   622502.9
Qu     152075 E=     -406.0503579243 steps=  344 RMS= 0.85977E-03 Markov E=    -406.8253422     t=   622503.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152076  did not converge
Qu     152076 E=   975131.5815296475 steps=  197 RMS=  266.48     Markov E=    -406.8253422     t=   622505.1
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     152077 E=     -397.5209312976 steps=  409 RMS= 0.89827E-03 Markov E=    -406.8253422     t=   622506.4
Qu     152078 E=     -386.5948647845 steps=  628 RMS= 0.75748E-03 Markov E=    -406.8253422     t=   622508.7
Qu     152079 E=     -406.8253287360 steps=  304 RMS= 0.98903E-03 Markov E=    -406.8253422     t=   622509.6
Qu     152080 E=     -403.9907508530 steps=  432 RMS= 0.95704E-03 Markov E=    -406.8253287     t=   622510.9
Qu     152081 E=     -389.2644949892 steps=  678 RMS= 0.87008E-03 Markov E=    -403.9907509     t=   622513.6
Qu     152082 E=     -402.1128675649 steps=  365 RMS= 0.98667E-03 Markov E=    -403.9907509     t=   622514.6
Qu     152083 E=     -386.9331246741 steps=  593 RMS= 0.83471E-03 Markov E=    -402.1128676     t=   622516.8
Qu     152084 E=     -402.1128639789 steps=  352 RMS= 0.83540E-03 Markov E=    -402.1128676     t=   622517.8
Qu     152085 E=     -383.4033326108 steps=  592 RMS= 0.89639E-03 Markov E=    -402.1128640     t=   622520.0
Qu     152086 E=     -399.6582950203 steps=  698 RMS= 0.97702E-03 Markov E=    -402.1128640     t=   622522.8
Qu     152087 E=     -391.9868637868 steps=  614 RMS= 0.97764E-03 Markov E=    -402.1128640     t=   622525.1
Qu     152088 E=     -394.3680821049 steps=  558 RMS= 0.91451E-03 Markov E=    -402.1128640     t=   622527.1
Qu     152089 E=     -390.5093368730 steps=  736 RMS= 0.96473E-03 Markov E=    -402.1128640     t=   622530.1
Qu     152090 E=     -398.6504537904 steps=  424 RMS= 0.81026E-03 Markov E=    -402.1128640     t=   622531.4
Qu     152091 E=     -401.8547033173 steps=  489 RMS= 0.98742E-03 Markov E=    -402.1128640     t=   622533.0
Qu     152092 E=     -391.5620202383 steps=  771 RMS= 0.87277E-03 Markov E=    -401.8547033     t=   622536.2
Qu     152093 E=   407366.5593096653 steps= 5895 RMS= 0.97900E-03 Markov E=    -401.8547033     t=   622568.0
Qu     152094 E=     -396.5180349876 steps=  659 RMS= 0.95014E-03 Markov E=    -401.8547033     t=   622570.6
Qu     152095 E=     -380.2493558437 steps=  434 RMS= 0.96206E-03 Markov E=    -401.8547033     t=   622571.9
Qu     152096 E=     -401.8504445021 steps=  363 RMS= 0.87531E-03 Markov E=    -401.8547033     t=   622572.9
Qu     152097 E=     -398.6427577790 steps=  739 RMS= 0.80207E-03 Markov E=    -401.8504445     t=   622576.0
Qu     152098 E=     -383.5829902298 steps=  874 RMS= 0.66418E-03 Markov E=    -401.8504445     t=   622579.7
Qu     152099 E=     -387.3017223990 steps=  589 RMS= 0.96741E-03 Markov E=    -401.8504445     t=   622581.8
Qu     152100 E=     -401.8504506153 steps=  884 RMS= 0.96193E-03 Markov E=    -401.8504445     t=   622585.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     152101 E=     -385.8987443436 steps=  496 RMS= 0.81099E-03 Markov E=    -401.8504506     t=   622587.4
Qu     152102 E=     -398.6504570436 steps=  432 RMS= 0.96438E-03 Markov E=    -401.8504506     t=   622588.8
Qu     152103 E=     -402.1301279019 steps=  766 RMS= 0.77009E-03 Markov E=    -401.8504506     t=   622591.9
Qu     152104 E=     -393.6544423198 steps=  692 RMS= 0.84323E-03 Markov E=    -402.1301279     t=   622594.7
Qu     152105 E=     -392.3924749535 steps=  526 RMS= 0.91077E-03 Markov E=    -402.1301279     t=   622596.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152106  did not converge
Qu     152106 E=   407383.1847151992 steps= 5562 RMS= 0.17874E-01 Markov E=    -402.1301279     t=   622627.3
Qu     152107 E=     -403.6869805598 steps=  595 RMS= 0.90119E-03 Markov E=    -402.1301279     t=   622629.5
Qu     152108 E=     -397.7544029049 steps=  680 RMS= 0.91119E-03 Markov E=    -403.6869806     t=   622632.2
Qu     152109 E=     -392.2260068832 steps=  489 RMS= 0.96431E-03 Markov E=    -403.6869806     t=   622633.8
Qu     152110 E=     -399.5727859395 steps=  505 RMS= 0.99892E-03 Markov E=    -403.6869806     t=   622635.6
Qu     152111 E=     -398.8831441840 steps=  787 RMS= 0.84971E-03 Markov E=    -403.6869806     t=   622638.6
Qu     152112 E=     -403.3616064519 steps=  665 RMS= 0.92877E-03 Markov E=    -403.6869806     t=   622641.3
Qu     152113 E=     -390.1500070892 steps=  728 RMS= 0.88265E-03 Markov E=    -403.3616065     t=   622644.1
Qu     152114 E=     -396.6950616008 steps=  402 RMS= 0.85564E-03 Markov E=    -403.3616065     t=   622645.3
Qu     152115 E=     -398.8024610886 steps=  656 RMS= 0.87201E-03 Markov E=    -403.3616065     t=   622647.9
Qu     152116 E=     -396.8285705252 steps=  598 RMS= 0.97753E-03 Markov E=    -403.3616065     t=   622650.1
Qu     152117 E=     -387.2359597672 steps=  763 RMS= 0.55139E-03 Markov E=    -403.3616065     t=   622653.2
Qu     152118 E=     -398.7180430881 steps=  497 RMS= 0.67617E-03 Markov E=    -403.3616065     t=   622654.8
Qu     152119 E=     -383.1134907730 steps=  450 RMS= 0.99366E-03 Markov E=    -403.3616065     t=   622656.7
Qu     152120 E=     -398.2484878916 steps=  634 RMS= 0.97615E-03 Markov E=    -403.3616065     t=   622659.5
Qu     152121 E=     -403.3631795696 steps=  750 RMS= 0.87800E-03 Markov E=    -403.3616065     t=   622662.6
Qu     152122 E=     -394.7408520095 steps=  439 RMS= 0.98043E-03 Markov E=    -403.3631796     t=   622664.1
Qu     152123 E=     -393.0272153594 steps= 1103 RMS= 0.78018E-03 Markov E=    -403.3631796     t=   622668.9
Qu     152124 E=     -403.3615992357 steps=  373 RMS= 0.98337E-03 Markov E=    -403.3631796     t=   622670.0
Qu     152125 E=     -403.0562888498 steps=  390 RMS= 0.98223E-03 Markov E=    -403.3615992     t=   622671.1
Qu     152126 E=     -397.4577759794 steps=  438 RMS= 0.91944E-03 Markov E=    -403.0562888     t=   622672.5
Qu     152127 E=     -403.0263486239 steps=  738 RMS= 0.84637E-03 Markov E=    -403.0562888     t=   622675.6
Qu     152128 E=     -371.1755800618 steps=  719 RMS= 0.94661E-03 Markov E=    -403.0263486     t=   622678.4
Qu     152129 E=     -403.0225998896 steps=  412 RMS= 0.94385E-03 Markov E=    -403.0263486     t=   622679.7
Qu     152130 E=     -390.6122507400 steps= 1000 RMS= 0.90904E-03 Markov E=    -403.0225999     t=   622684.2
Qu     152131 E=     -397.8584665818 steps=  458 RMS= 0.94853E-03 Markov E=    -403.0225999     t=   622685.7
Qu     152132 E=     -403.0226009991 steps=  324 RMS= 0.94786E-03 Markov E=    -403.0225999     t=   622686.6
Qu     152133 E=     -387.9133194637 steps=  573 RMS= 0.88347E-03 Markov E=    -403.0226010     t=   622688.7
Qu     152134 E=     -384.2683397841 steps=  804 RMS= 0.73513E-03 Markov E=    -403.0226010     t=   622692.1
Qu     152135 E=     -403.0226386723 steps=  752 RMS= 0.79713E-03 Markov E=    -403.0226010     t=   622695.2
Qu     152136 E=     -400.0518576753 steps=  435 RMS= 0.91590E-03 Markov E=    -403.0226387     t=   622696.6
Qu     152137 E=     -401.2410380830 steps=  480 RMS= 0.87485E-03 Markov E=    -403.0226387     t=   622698.2
Qu     152138 E=     -395.6907222154 steps=  501 RMS= 0.87786E-03 Markov E=    -401.2410381     t=   622699.9
Qu     152139 E=     -401.0637015306 steps=  872 RMS= 0.99171E-03 Markov E=    -401.2410381     t=   622703.6
Qu     152140 E=     -385.9000091985 steps=  566 RMS= 0.73003E-03 Markov E=    -401.2410381     t=   622705.8
Qu     152141 E=     -390.6913230068 steps=  638 RMS= 0.76706E-03 Markov E=    -401.2410381     t=   622708.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152142  did not converge
Qu     152142 E=     -394.6333665485 steps=  995 RMS= 0.22360E-01 Markov E=    -401.2410381     t=   622712.6
WARNING - Quench  152143  did not converge
Qu     152143 E=   973925.8467034409 steps=10000 RMS= 0.73324     Markov E=    -401.2410381     t=   622768.0
Qu     152144 E=     -383.8107520594 steps=  433 RMS= 0.96436E-03 Markov E=    -401.2410381     t=   622769.4
WARNING - Quench  152145  did not converge
Qu     152145 E=   947707.1225694972 steps=10000 RMS=  1.5357     Markov E=    -401.2410381     t=   622824.5
Qu     152146 E=     -399.3400671023 steps=  350 RMS= 0.70621E-03 Markov E=    -401.2410381     t=   622825.6
Qu     152147 E=     2095.3882753225 steps=  852 RMS= 0.90354E-03 Markov E=    -401.2410381     t=   622829.2
Qu     152148 E=     -401.2410387353 steps=  625 RMS= 0.88751E-03 Markov E=    -401.2410381     t=   622831.7
Qu     152149 E=     -399.5995393867 steps=  354 RMS= 0.86467E-03 Markov E=    -401.2410387     t=   622832.7
Qu     152150 E=     -394.3919800803 steps=  478 RMS= 0.88740E-03 Markov E=    -401.2410387     t=   622834.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     152151 E=     -401.2410348147 steps=  456 RMS= 0.87609E-03 Markov E=    -401.2410387     t=   622835.9
Qu     152152 E=     -385.6581952972 steps=  709 RMS= 0.93339E-03 Markov E=    -401.2410348     t=   622838.8
Qu     152153 E=     -395.3854724545 steps=  707 RMS= 0.72247E-03 Markov E=    -401.2410348     t=   622841.6
Qu     152154 E=     -388.6079735988 steps=  448 RMS= 0.91737E-03 Markov E=    -401.2410348     t=   622843.1
Qu     152155 E=     -401.2410111545 steps=  314 RMS= 0.84971E-03 Markov E=    -401.2410348     t=   622844.0
Qu     152156 E=     -397.4732261654 steps=  361 RMS= 0.90960E-03 Markov E=    -401.2410112     t=   622845.0
WARNING - Quench  152157  did not converge
Qu     152157 E=  2740809.0281223840 steps=10000 RMS= 0.81496     Markov E=    -401.2410112     t=   622901.6
Qu     152158 E=     -401.2410026480 steps=  340 RMS= 0.93901E-03 Markov E=    -401.2410112     t=   622902.6
Qu     152159 E=     -398.1472527082 steps= 1139 RMS= 0.89212E-03 Markov E=    -401.2410026     t=   622907.9
Qu     152160 E=   148727.8381114253 steps= 3756 RMS= 0.79782E-03 Markov E=    -401.2410026     t=   622928.1
Qu     152161 E=     -401.2410309921 steps=  346 RMS= 0.64262E-03 Markov E=    -401.2410026     t=   622929.1
Qu     152162 E=     -401.2409746447 steps=  693 RMS= 0.88970E-03 Markov E=    -401.2410310     t=   622931.9
Qu     152163 E=     -390.4908054749 steps=  511 RMS= 0.74861E-03 Markov E=    -401.2409746     t=   622933.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152164  did not converge
Qu     152164 E=   410050.0730426059 steps= 5983 RMS= 0.48038E-02 Markov E=    -401.2409746     t=   622966.9
Qu     152165 E=     2100.8790285792 steps=  653 RMS= 0.80037E-03 Markov E=    -401.2409746     t=   622969.5
Qu     152166 E=     -401.2410251399 steps=  652 RMS= 0.88470E-03 Markov E=    -401.2409746     t=   622972.1
Qu     152167 E=     -402.7940929476 steps=  831 RMS= 0.91211E-03 Markov E=    -401.2410251     t=   622975.7
Qu     152168 E=     -404.3092951743 steps=  426 RMS= 0.85065E-03 Markov E=    -402.7940929     t=   622977.2
Qu     152169 E=     -388.0579403994 steps=  545 RMS= 0.95119E-03 Markov E=    -404.3092952     t=   622979.2
Qu     152170 E=     -397.1133129881 steps=  697 RMS= 0.99664E-03 Markov E=    -404.3092952     t=   622982.1
Qu     152171 E=     -399.4188745071 steps=  567 RMS= 0.98895E-03 Markov E=    -404.3092952     t=   622984.2
Qu     152172 E=     -401.5614543900 steps=  369 RMS= 0.99352E-03 Markov E=    -404.3092952     t=   622985.3
Qu     152173 E=     -402.7918335454 steps=  873 RMS= 0.77656E-03 Markov E=    -404.3092952     t=   622989.2
Qu     152174 E=     -384.5993035526 steps=  701 RMS= 0.92603E-03 Markov E=    -404.3092952     t=   622992.1
Qu     152175 E=     -399.5282295369 steps=  666 RMS= 0.77511E-03 Markov E=    -404.3092952     t=   622994.7
Qu     152176 E=     -394.4262197246 steps=  660 RMS= 0.77501E-03 Markov E=    -404.3092952     t=   622997.3
Qu     152177 E=     -403.4674145698 steps=  497 RMS= 0.85521E-03 Markov E=    -404.3092952     t=   622999.0
Qu     152178 E=     1188.7245398313 steps=  799 RMS= 0.87511E-03 Markov E=    -403.4674146     t=   623002.4
Qu     152179 E=     -399.3303110616 steps=  534 RMS= 0.95815E-03 Markov E=    -403.4674146     t=   623004.3
WARNING - Quench  152180  did not converge
Qu     152180 E=   947805.1362934037 steps=10000 RMS= 0.12985     Markov E=    -403.4674146     t=   623059.2
Qu     152181 E=     -389.3890836124 steps=  705 RMS= 0.84958E-03 Markov E=    -403.4674146     t=   623062.0
Qu     152182 E=     -399.3302473499 steps=  524 RMS= 0.93589E-03 Markov E=    -403.4674146     t=   623063.9
Qu     152183 E=     -391.9908124089 steps=  695 RMS= 0.67135E-03 Markov E=    -403.4674146     t=   623066.8
Qu     152184 E=     -401.4517367473 steps=  417 RMS= 0.93779E-03 Markov E=    -403.4674146     t=   623068.2
Qu     152185 E=     -401.4517260872 steps=  443 RMS= 0.95076E-03 Markov E=    -401.4517367     t=   623069.7
Qu     152186 E=     -397.8854969864 steps=  698 RMS= 0.92914E-03 Markov E=    -401.4517261     t=   623072.5
Qu     152187 E=     -402.7951369609 steps=  603 RMS= 0.89829E-03 Markov E=    -401.4517261     t=   623074.9
Qu     152188 E=     -375.2910128130 steps= 1030 RMS= 0.95866E-03 Markov E=    -402.7951370     t=   623079.7
Qu     152189 E=     -402.7739132679 steps=  345 RMS= 0.86138E-03 Markov E=    -402.7951370     t=   623080.7
Qu     152190 E=     -397.1978703452 steps=  622 RMS= 0.83612E-03 Markov E=    -402.7739133     t=   623083.2
Qu     152191 E=     -385.2849594531 steps=  911 RMS= 0.77245E-03 Markov E=    -402.7739133     t=   623087.3
Qu     152192 E=     -403.0226102642 steps=  439 RMS= 0.91935E-03 Markov E=    -402.7739133     t=   623088.7
Qu     152193 E=     -363.5380559552 steps=  782 RMS= 0.81859E-03 Markov E=    -403.0226103     t=   623092.1
Qu     152194 E=     -402.7739143116 steps=  385 RMS= 0.68943E-03 Markov E=    -403.0226103     t=   623093.3
Qu     152195 E=     -401.5614608643 steps=  422 RMS= 0.80297E-03 Markov E=    -402.7739143     t=   623094.6
Qu     152196 E=     -397.0947638967 steps=  486 RMS= 0.91830E-03 Markov E=    -401.5614609     t=   623096.3
Qu     152197 E=     -402.7739151353 steps=  509 RMS= 0.87915E-03 Markov E=    -401.5614609     t=   623098.2
Qu     152198 E=     -402.7739138046 steps=  379 RMS= 0.94642E-03 Markov E=    -402.7739151     t=   623099.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152199  did not converge
Qu     152199 E=     -384.7236393762 steps=  981 RMS= 0.23753E-01 Markov E=    -402.7739138     t=   623103.8
Qu     152200 E=     -402.7739139582 steps=  397 RMS= 0.80165E-03 Markov E=    -402.7739138     t=   623105.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     152201 E=     -395.7427736797 steps=  742 RMS= 0.91454E-03 Markov E=    -402.7739140     t=   623108.2
Qu     152202 E=     -395.5848867609 steps=  625 RMS= 0.92998E-03 Markov E=    -402.7739140     t=   623110.6
Qu     152203 E=     -402.7738933545 steps=  380 RMS= 0.94981E-03 Markov E=    -402.7739140     t=   623111.8
Qu     152204 E=     -395.2442296494 steps=  561 RMS= 0.94731E-03 Markov E=    -402.7738934     t=   623113.9
Qu     152205 E=     -402.7738987832 steps=  497 RMS= 0.91800E-03 Markov E=    -402.7738934     t=   623115.6
Qu     152206 E=     -397.8584936592 steps=  528 RMS= 0.93216E-03 Markov E=    -402.7738988     t=   623117.6
Qu     152207 E=     -385.4750947133 steps=  501 RMS= 0.98890E-03 Markov E=    -402.7738988     t=   623119.2
Qu     152208 E=     -401.4029608033 steps=  451 RMS= 0.98584E-03 Markov E=    -402.7738988     t=   623120.7
Qu     152209 E=     -382.8497080005 steps=  761 RMS= 0.58610E-03 Markov E=    -402.7738988     t=   623123.8
Qu     152210 E=     -403.0225874801 steps=  599 RMS= 0.97250E-03 Markov E=    -402.7738988     t=   623126.0
Qu     152211 E=     -403.0225902547 steps=  803 RMS= 0.87542E-03 Markov E=    -403.0225875     t=   623129.4
Qu     152212 E=     -403.0226213419 steps=  404 RMS= 0.93888E-03 Markov E=    -403.0225903     t=   623130.6
Qu     152213 E=     -385.6127100085 steps=  652 RMS= 0.94499E-03 Markov E=    -403.0226213     t=   623133.1
Qu     152214 E=     -403.0562732610 steps=  329 RMS= 0.92880E-03 Markov E=    -403.0226213     t=   623134.1
Qu     152215 E=     -392.9757627525 steps=  624 RMS= 0.66768E-03 Markov E=    -403.0562733     t=   623136.4
Qu     152216 E=     -397.2289689821 steps=  784 RMS= 0.84515E-03 Markov E=    -403.0562733     t=   623139.6
Qu     152217 E=     -404.2786353485 steps=  632 RMS= 0.78144E-03 Markov E=    -403.0562733     t=   623142.1
Qu     152218 E=     -388.4681294831 steps=  809 RMS= 0.96336E-03 Markov E=    -404.2786353     t=   623145.5
Qu     152219 E=     -401.5614802066 steps=  475 RMS= 0.72996E-03 Markov E=    -404.2786353     t=   623147.1
Qu     152220 E=     -398.6226285353 steps=  522 RMS= 0.91819E-03 Markov E=    -404.2786353     t=   623148.9
Qu     152221 E=     -392.4061359368 steps=  385 RMS= 0.98247E-03 Markov E=    -404.2786353     t=   623150.0
Qu     152222 E=     -384.9122337726 steps=  655 RMS= 0.97765E-03 Markov E=    -404.2786353     t=   623152.5
Qu     152223 E=     -398.9711521358 steps=  369 RMS= 0.91567E-03 Markov E=    -404.2786353     t=   623153.5
Qu     152224 E=     -404.2786175813 steps=  363 RMS= 0.94048E-03 Markov E=    -404.2786353     t=   623154.6
Qu     152225 E=     -402.7211127359 steps=  388 RMS= 0.92163E-03 Markov E=    -404.2786176     t=   623155.8
Qu     152226 E=     -408.3514162348 steps=  519 RMS= 0.99847E-03 Markov E=    -404.2786176     t=   623157.6
Qu     152227 E=     -396.0267286741 steps=  740 RMS= 0.67227E-03 Markov E=    -408.3514162     t=   623160.6
Qu     152228 E=     -401.1630499388 steps=  522 RMS= 0.83830E-03 Markov E=    -408.3514162     t=   623162.4
Qu     152229 E=     -387.0317774770 steps= 1111 RMS= 0.70272E-03 Markov E=    -408.3514162     t=   623167.2
Qu     152230 E=     -405.1529253357 steps=  721 RMS= 0.72461E-03 Markov E=    -408.3514162     t=   623170.1
Qu     152231 E=     -405.1566042750 steps=  771 RMS= 0.80866E-03 Markov E=    -408.3514162     t=   623173.2
Qu     152232 E=     -399.9747099341 steps=  971 RMS= 0.84955E-03 Markov E=    -405.1566043     t=   623177.5
Qu     152233 E=     -401.1661875076 steps=  605 RMS= 0.97663E-03 Markov E=    -405.1566043     t=   623179.8
Qu     152234 E=     -401.2010906378 steps=  618 RMS= 0.99084E-03 Markov E=    -405.1566043     t=   623182.1
Qu     152235 E=     -408.3513620694 steps=  328 RMS= 0.96667E-03 Markov E=    -405.1566043     t=   623183.0
Qu     152236 E=     -405.1530109953 steps=  465 RMS= 0.95700E-03 Markov E=    -408.3513621     t=   623184.6
Qu     152237 E=     -405.0313181610 steps=  492 RMS= 0.89379E-03 Markov E=    -408.3513621     t=   623186.3
Qu     152238 E=     -390.7332966138 steps=  732 RMS= 0.80753E-03 Markov E=    -408.3513621     t=   623189.2
Qu     152239 E=     -403.3333492875 steps=  480 RMS= 0.99975E-03 Markov E=    -408.3513621     t=   623190.8
Qu     152240 E=     -405.1530053126 steps=  451 RMS= 0.97079E-03 Markov E=    -408.3513621     t=   623192.2
Qu     152241 E=     -395.9813414366 steps=  674 RMS= 0.83224E-03 Markov E=    -408.3513621     t=   623194.9
Qu     152242 E=     -406.9126636933 steps=  635 RMS= 0.78053E-03 Markov E=    -408.3513621     t=   623197.3
Qu     152243 E=     -399.0897305523 steps=  398 RMS= 0.82473E-03 Markov E=    -408.3513621     t=   623198.6
Qu     152244 E=     -401.2011141172 steps=  578 RMS= 0.79204E-03 Markov E=    -408.3513621     t=   623200.7
Qu     152245 E=     -402.8999005387 steps=  499 RMS= 0.82209E-03 Markov E=    -408.3513621     t=   623202.4
Qu     152246 E=     3335.3944622493 steps=  659 RMS= 0.97695E-03 Markov E=    -408.3513621     t=   623205.0
WARNING - Quench  152247  did not converge
Qu     152247 E=  1157775.7210376650 steps=10000 RMS= 0.18233     Markov E=    -408.3513621     t=   623258.4
Qu     152248 E=     -401.1729164100 steps=  707 RMS= 0.85580E-03 Markov E=    -408.3513621     t=   623261.2
Qu     152249 E=     -398.1261576874 steps=  902 RMS= 0.93405E-03 Markov E=    -408.3513621     t=   623265.1
Qu     152250 E=     -387.1827216960 steps=  488 RMS= 0.92322E-03 Markov E=    -408.3513621     t=   623266.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     152251 E=     -405.1529892516 steps=  464 RMS= 0.83428E-03 Markov E=    -408.3513621     t=   623268.3
Qu     152252 E=     -393.8627618893 steps= 1023 RMS= 0.78165E-03 Markov E=    -405.1529893     t=   623272.9
Qu     152253 E=     -392.1027909695 steps=  501 RMS= 0.85281E-03 Markov E=    -405.1529893     t=   623274.6
Qu     152254 E=     -386.7552603315 steps=  764 RMS= 0.58435E-03 Markov E=    -405.1529893     t=   623277.7
Qu     152255 E=     -396.6304674287 steps=  503 RMS= 0.99157E-03 Markov E=    -405.1529893     t=   623279.4
Qu     152256 E=     -405.1529913660 steps=  417 RMS= 0.79966E-03 Markov E=    -405.1529893     t=   623280.7
Qu     152257 E=     -404.0687494792 steps=  376 RMS= 0.92941E-03 Markov E=    -405.1529914     t=   623281.9
Qu     152258 E=     2969.3526770843 steps=  655 RMS= 0.82491E-03 Markov E=    -405.1529914     t=   623284.4
Qu     152259 E=     -401.1630449281 steps=  458 RMS= 0.96349E-03 Markov E=    -405.1529914     t=   623286.0
Qu     152260 E=     -405.1529965094 steps=  339 RMS= 0.87334E-03 Markov E=    -405.1529914     t=   623286.9
Qu     152261 E=     -405.1530045063 steps=  338 RMS= 0.88375E-03 Markov E=    -405.1529965     t=   623287.9
Qu     152262 E=     -403.6837546627 steps=  435 RMS= 0.96351E-03 Markov E=    -405.1530045     t=   623289.3
Qu     152263 E=     -382.1833282627 steps= 1070 RMS= 0.81028E-03 Markov E=    -403.6837547     t=   623294.1
Qu     152264 E=     -389.0114989450 steps=  644 RMS= 0.92820E-03 Markov E=    -403.6837547     t=   623296.6
Qu     152265 E=     2106.2416993897 steps=  697 RMS= 0.92296E-03 Markov E=    -403.6837547     t=   623299.3
Qu     152266 E=     -399.3064395016 steps=  591 RMS= 0.89792E-03 Markov E=    -403.6837547     t=   623301.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152267  did not converge
Qu     152267 E=   407362.4603637527 steps= 4117 RMS= 0.56747E-02 Markov E=    -403.6837547     t=   623324.0
Qu     152268 E=     -395.8527968099 steps=  525 RMS= 0.84701E-03 Markov E=    -403.6837547     t=   623325.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152269  did not converge
Qu     152269 E=   407360.5258018906 steps= 6783 RMS= 0.28202E-02 Markov E=    -403.6837547     t=   623363.3
Qu     152270 E=     -401.1630275989 steps=  701 RMS= 0.78160E-03 Markov E=    -403.6837547     t=   623366.1
Qu     152271 E=     -401.0651300821 steps=  899 RMS= 0.95470E-03 Markov E=    -403.6837547     t=   623370.0
Qu     152272 E=   147673.7631208288 steps= 3966 RMS= 0.91673E-03 Markov E=    -403.6837547     t=   623391.4
Qu     152273 E=     -403.6837548541 steps=  466 RMS= 0.93921E-03 Markov E=    -403.6837547     t=   623392.9
Qu     152274 E=     -394.7773080780 steps=  867 RMS= 0.98871E-03 Markov E=    -403.6837549     t=   623396.7
Qu     152275 E=     2088.8182399327 steps=  443 RMS= 0.85580E-03 Markov E=    -403.6837549     t=   623398.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152276  did not converge
Qu     152276 E=   919928.8205514422 steps= 6500 RMS= 0.61894E-01 Markov E=    -403.6837549     t=   623434.0
Qu     152277 E=     -403.6837644868 steps=  528 RMS= 0.90854E-03 Markov E=    -403.6837549     t=   623435.9
Qu     152278 E=     -398.9489202346 steps=  460 RMS= 0.94476E-03 Markov E=    -403.6837645     t=   623437.4
Qu     152279 E=     -395.2175447447 steps=  607 RMS= 0.89010E-03 Markov E=    -403.6837645     t=   623439.7
Qu     152280 E=     -403.2580407649 steps=  348 RMS= 0.98041E-03 Markov E=    -403.6837645     t=   623440.7
Qu     152281 E=     -403.6837434120 steps=  464 RMS= 0.75463E-03 Markov E=    -403.6837645     t=   623442.2
Qu     152282 E=     -399.0408080584 steps=  495 RMS= 0.98348E-03 Markov E=    -403.6837434     t=   623443.9
WARNING - Quench  152283  did not converge
Qu     152283 E= 54475617.3606608900 steps=10000 RMS=  184.91     Markov E=    -403.6837434     t=   623503.3
Qu     152284 E=     -392.4303402925 steps=  459 RMS= 0.93521E-03 Markov E=    -403.6837434     t=   623504.8
Qu     152285 E=     -404.0687362699 steps=  507 RMS= 0.97340E-03 Markov E=    -403.6837434     t=   623506.6
Qu     152286 E=     -406.9500428435 steps=  689 RMS= 0.96812E-03 Markov E=    -404.0687363     t=   623509.3
Qu     152287 E=     -406.9500533098 steps=  430 RMS= 0.96864E-03 Markov E=    -406.9500428     t=   623510.7
Qu     152288 E=     -396.1134503593 steps=  609 RMS= 0.88688E-03 Markov E=    -406.9500533     t=   623513.0
Qu     152289 E=     -406.9500874018 steps=  370 RMS= 0.86909E-03 Markov E=    -406.9500533     t=   623514.1
Qu     152290 E=     -406.4090566404 steps=  640 RMS= 0.80306E-03 Markov E=    -406.9500874     t=   623516.5
Qu     152291 E=     -404.5237708913 steps=  482 RMS= 0.74491E-03 Markov E=    -406.4090566     t=   623518.1
Qu     152292 E=     -404.5237421353 steps=  351 RMS= 0.98023E-03 Markov E=    -406.4090566     t=   623519.1
Qu     152293 E=     -406.9500937218 steps=  506 RMS= 0.95461E-03 Markov E=    -406.4090566     t=   623520.9
Qu     152294 E=     -406.9500357919 steps=  422 RMS= 0.88192E-03 Markov E=    -406.9500937     t=   623522.2
Qu     152295 E=     -406.9500934702 steps=  468 RMS= 0.94867E-03 Markov E=    -406.9500358     t=   623523.7
Qu     152296 E=     -406.9500486710 steps=  426 RMS= 0.87442E-03 Markov E=    -406.9500935     t=   623525.0
Qu     152297 E=     -402.1377006781 steps=  477 RMS= 0.98573E-03 Markov E=    -406.9500487     t=   623526.6
Qu     152298 E=     -397.6383288597 steps=  638 RMS= 0.80690E-03 Markov E=    -406.9500487     t=   623529.1
Qu     152299 E=     -406.9499775958 steps=  445 RMS= 0.92023E-03 Markov E=    -406.9500487     t=   623530.5
Qu     152300 E=     -389.3561372177 steps=  917 RMS= 0.85556E-03 Markov E=    -406.9499776     t=   623534.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     152301 E=     -407.0067206861 steps=  903 RMS= 0.99431E-03 Markov E=    -406.9499776     t=   623538.3
Qu     152302 E=     -395.9663679397 steps=  451 RMS= 0.91173E-03 Markov E=    -407.0067207     t=   623539.7
Qu     152303 E=     -384.1166493597 steps=  685 RMS= 0.53204E-03 Markov E=    -407.0067207     t=   623542.4
Qu     152304 E=     -403.5360888519 steps=  423 RMS= 0.83884E-03 Markov E=    -407.0067207     t=   623543.7
Qu     152305 E=     -410.7748765631 steps=  471 RMS= 0.99878E-03 Markov E=    -407.0067207     t=   623545.3
Qu     152306 E=     -410.7749092284 steps=  405 RMS= 0.73170E-03 Markov E=    -410.7748766     t=   623546.5
Qu     152307 E=     -406.9126385775 steps=  490 RMS= 0.97870E-03 Markov E=    -410.7749092     t=   623548.2
Qu     152308 E=     -391.6155297249 steps=  557 RMS= 0.98046E-03 Markov E=    -410.7749092     t=   623550.3
Qu     152309 E=     -406.9126733144 steps=  521 RMS= 0.94826E-03 Markov E=    -410.7749092     t=   623552.1
Qu     152310 E=     -391.6339836139 steps=  555 RMS= 0.92942E-03 Markov E=    -406.9126733     t=   623554.1
Qu     152311 E=     -406.9134046486 steps=  752 RMS= 0.97540E-03 Markov E=    -406.9126733     t=   623557.2
Qu     152312 E=     -402.7805672960 steps=  736 RMS= 0.98378E-03 Markov E=    -406.9134046     t=   623560.3
Qu     152313 E=     -403.5358713270 steps=  523 RMS= 0.86949E-03 Markov E=    -406.9134046     t=   623562.2
Qu     152314 E=     -387.7764586903 steps=  801 RMS= 0.91630E-03 Markov E=    -403.5358713     t=   623565.5
Qu     152315 E=     -403.6519601406 steps=  871 RMS= 0.88374E-03 Markov E=    -403.5358713     t=   623569.1
Qu     152316 E=     -403.5361127561 steps=  456 RMS= 0.86489E-03 Markov E=    -403.6519601     t=   623570.6
Qu     152317 E=     -383.3101014269 steps=  611 RMS= 0.75048E-03 Markov E=    -403.5361128     t=   623572.9
Qu     152318 E=     -402.7807327183 steps=  441 RMS= 0.99623E-03 Markov E=    -403.5361128     t=   623574.3
Qu     152319 E=     -405.4033441299 steps=  826 RMS= 0.80799E-03 Markov E=    -402.7807327     t=   623577.8
Qu     152320 E=     -397.6522189733 steps= 1237 RMS= 0.93930E-03 Markov E=    -405.4033441     t=   623583.7
Qu     152321 E=     -396.7561215242 steps=  886 RMS= 0.79094E-03 Markov E=    -405.4033441     t=   623587.3
Qu     152322 E=     -372.9920626461 steps= 1123 RMS= 0.97804E-03 Markov E=    -405.4033441     t=   623592.4
Qu     152323 E=     -386.5244838921 steps=  820 RMS= 0.93437E-03 Markov E=    -405.4033441     t=   623595.7
Qu     152324 E=     -389.2658542193 steps=  728 RMS= 0.76197E-03 Markov E=    -405.4033441     t=   623598.6
Qu     152325 E=     -386.6070678015 steps=  462 RMS= 0.98556E-03 Markov E=    -405.4033441     t=   623600.1
Qu     152326 E=     -397.6260497323 steps=  574 RMS= 0.86245E-03 Markov E=    -405.4033441     t=   623602.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152327  did not converge
Qu     152327 E=   407370.2604967589 steps= 9357 RMS= 0.43965E-02 Markov E=    -405.4033441     t=   623654.2
Qu     152328 E=     -397.6260863254 steps=  567 RMS= 0.81861E-03 Markov E=    -405.4033441     t=   623656.3
Qu     152329 E=     -397.6260929908 steps=  660 RMS= 0.86950E-03 Markov E=    -405.4033441     t=   623658.9
Qu     152330 E=     -386.8766158664 steps=  865 RMS= 0.88031E-03 Markov E=    -405.4033441     t=   623662.5
Qu     152331 E=     -395.7777911626 steps=  718 RMS= 0.94810E-03 Markov E=    -405.4033441     t=   623665.4
Qu     152332 E=     -384.8470220653 steps=  720 RMS= 0.60391E-03 Markov E=    -405.4033441     t=   623668.2
Qu     152333 E=     -396.1474538706 steps=  787 RMS= 0.94541E-03 Markov E=    -405.4033441     t=   623671.3
Qu     152334 E=     -397.6521501330 steps=  723 RMS= 0.87153E-03 Markov E=    -405.4033441     t=   623674.2
Qu     152335 E=     -405.4032553300 steps=  375 RMS= 0.89987E-03 Markov E=    -405.4033441     t=   623675.3
Qu     152336 E=     -400.6254376324 steps=  589 RMS= 0.88580E-03 Markov E=    -405.4032553     t=   623677.5
Qu     152337 E=     -397.6521031455 steps=  619 RMS= 0.94837E-03 Markov E=    -405.4032553     t=   623679.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152338  did not converge
Qu     152338 E=     -388.3251752439 steps=  988 RMS= 0.54536E-01 Markov E=    -405.4032553     t=   623684.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152339  did not converge
Qu     152339 E=   418588.8366025867 steps= 9479 RMS= 0.42036E-02 Markov E=    -405.4032553     t=   623735.1
Qu     152340 E=     -400.7458583112 steps=  731 RMS= 0.96964E-03 Markov E=    -405.4032553     t=   623738.0
Qu     152341 E=     -400.5141018451 steps=  528 RMS= 0.87760E-03 Markov E=    -405.4032553     t=   623739.9
Qu     152342 E=     -405.4032851119 steps=  511 RMS= 0.97313E-03 Markov E=    -405.4032553     t=   623741.7
Qu     152343 E=     -397.6523316282 steps=  619 RMS= 0.69505E-03 Markov E=    -405.4032851     t=   623744.0
Qu     152344 E=     -373.2704774438 steps=  807 RMS= 0.82624E-03 Markov E=    -405.4032851     t=   623747.3
Qu     152345 E=     -403.8301401213 steps=  401 RMS= 0.95184E-03 Markov E=    -405.4032851     t=   623748.5
Qu     152346 E=     -397.6527845258 steps=  745 RMS= 0.80964E-03 Markov E=    -405.4032851     t=   623751.5
Qu     152347 E=     -405.4033271241 steps=  313 RMS= 0.96245E-03 Markov E=    -405.4032851     t=   623752.3
Qu     152348 E=     -397.5803191866 steps=  689 RMS= 0.99590E-03 Markov E=    -405.4033271     t=   623755.0
Qu     152349 E=     -405.4033105126 steps=  387 RMS= 0.78492E-03 Markov E=    -405.4033271     t=   623756.1
Qu     152350 E=     -398.8484411209 steps=  414 RMS= 0.73842E-03 Markov E=    -405.4033105     t=   623757.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     152351 E=     -397.6438997548 steps=  670 RMS= 0.85427E-03 Markov E=    -405.4033105     t=   623759.9
Qu     152352 E=     -397.6260944291 steps=  537 RMS= 0.97599E-03 Markov E=    -405.4033105     t=   623761.8
Qu     152353 E=     -400.8161769544 steps=  611 RMS= 0.98229E-03 Markov E=    -405.4033105     t=   623764.0
Qu     152354 E=     -400.7458805121 steps=  441 RMS= 0.97960E-03 Markov E=    -400.8161770     t=   623765.4
Qu     152355 E=     -400.7526251389 steps=  521 RMS= 0.94816E-03 Markov E=    -400.7458805     t=   623767.2
Qu     152356 E=     -400.7459497452 steps=  504 RMS= 0.92554E-03 Markov E=    -400.7526251     t=   623768.9
Qu     152357 E=     -400.7459291663 steps=  518 RMS= 0.87896E-03 Markov E=    -400.7459497     t=   623770.9
Qu     152358 E=     -396.5889810401 steps=  402 RMS= 0.92166E-03 Markov E=    -400.7459292     t=   623772.1
Qu     152359 E=     -400.2860328770 steps=  712 RMS= 0.68673E-03 Markov E=    -400.7459292     t=   623774.9
Qu     152360 E=     -400.2686982930 steps=  633 RMS= 0.83893E-03 Markov E=    -400.2860329     t=   623777.3
Qu     152361 E=     -399.9162145243 steps=  743 RMS= 0.75848E-03 Markov E=    -400.2686983     t=   623780.2
Qu     152362 E=     -400.2601602394 steps=  913 RMS= 0.82091E-03 Markov E=    -399.9162145     t=   623784.2
Qu     152363 E=     -400.2604337874 steps=  576 RMS= 0.94606E-03 Markov E=    -400.2601602     t=   623786.3
WARNING - Quench  152364  did not converge
Qu     152364 E=  4181109.4109923340 steps=10000 RMS=  6.2629     Markov E=    -400.2604338     t=   623841.2
Qu     152365 E=     2932.3421396278 steps= 1563 RMS= 0.76135E-03 Markov E=    -400.2604338     t=   623848.4
WARNING - Quench  152366  did not converge
Qu     152366 E=   966959.8629298991 steps=10000 RMS=  10.353     Markov E=    -400.2604338     t=   623902.5
Qu     152367 E=     -400.3349247237 steps=  816 RMS= 0.73912E-03 Markov E=    -400.2604338     t=   623905.9
Qu     152368 E=     -400.3351011854 steps=  411 RMS= 0.98953E-03 Markov E=    -400.3349247     t=   623907.2
Qu     152369 E=     -400.2698147577 steps=  726 RMS= 0.88734E-03 Markov E=    -400.3351012     t=   623910.0
Qu     152370 E=     -400.2603813254 steps=  805 RMS= 0.94406E-03 Markov E=    -400.2698148     t=   623913.3
Qu     152371 E=     -395.9864390149 steps=  685 RMS= 0.91447E-03 Markov E=    -400.2603813     t=   623916.0
Qu     152372 E=     -391.7657314115 steps=  785 RMS= 0.59850E-03 Markov E=    -400.2603813     t=   623919.2
Qu     152373 E=     -391.3431048701 steps= 1056 RMS= 0.82728E-03 Markov E=    -400.2603813     t=   623923.9
Qu     152374 E=     -385.0605620555 steps=  630 RMS= 0.91436E-03 Markov E=    -400.2603813     t=   623926.2
Qu     152375 E=     -401.0979561028 steps=  766 RMS= 0.97531E-03 Markov E=    -400.2603813     t=   623929.5
Qu     152376 E=     -395.7634171843 steps=  595 RMS= 0.99204E-03 Markov E=    -401.0979561     t=   623931.7
WARNING - Quench  152377  did not converge
Qu     152377 E=  1027862.0237003970 steps=10000 RMS=  2.7775     Markov E=    -401.0979561     t=   623986.2
Qu     152378 E=     -392.0772267742 steps=  509 RMS= 0.98738E-03 Markov E=    -401.0979561     t=   623987.9
Qu     152379 E=     -393.6785735773 steps=  464 RMS= 0.88715E-03 Markov E=    -401.0979561     t=   623989.4
Qu     152380 E=     -389.6471636501 steps= 1115 RMS= 0.91944E-03 Markov E=    -401.0979561     t=   623994.2
Qu     152381 E=     -378.7347045368 steps=  775 RMS= 0.85440E-03 Markov E=    -401.0979561     t=   623997.1
Qu     152382 E=     -400.2605128971 steps=  451 RMS= 0.62301E-03 Markov E=    -401.0979561     t=   623998.6
Qu     152383 E=     -400.2612316818 steps=  626 RMS= 0.63663E-03 Markov E=    -400.2605129     t=   624000.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152384  did not converge
Qu     152384 E=     -396.1297624208 steps=  991 RMS= 0.52870E-02 Markov E=    -400.2612317     t=   624005.4
Qu     152385 E=     -394.1984981967 steps=  601 RMS= 0.92688E-03 Markov E=    -400.2612317     t=   624007.6
Qu     152386 E=     -392.2796236077 steps=  879 RMS= 0.91036E-03 Markov E=    -400.2612317     t=   624011.3
Qu     152387 E=     -400.2732408286 steps=  852 RMS= 0.78875E-03 Markov E=    -400.2612317     t=   624014.8
Qu     152388 E=     -400.2604854856 steps=  369 RMS= 0.97521E-03 Markov E=    -400.2732408     t=   624015.9
Qu     152389 E=     -393.9169755479 steps=  827 RMS= 0.87999E-03 Markov E=    -400.2604855     t=   624019.5
Qu     152390 E=     -400.3352204588 steps=  455 RMS= 0.90032E-03 Markov E=    -400.2604855     t=   624021.0
Qu     152391 E=     -388.6032953213 steps=  538 RMS= 0.82955E-03 Markov E=    -400.3352205     t=   624022.9
Qu     152392 E=     -400.1406132929 steps=  673 RMS= 0.95338E-03 Markov E=    -400.3352205     t=   624025.5
Qu     152393 E=     -400.3352098945 steps=  473 RMS= 0.93778E-03 Markov E=    -400.1406133     t=   624027.1
Qu     152394 E=     -400.2534712211 steps=  774 RMS= 0.97419E-03 Markov E=    -400.3352099     t=   624030.2
Qu     152395 E=     -400.2605322421 steps=  398 RMS= 0.81309E-03 Markov E=    -400.2534712     t=   624031.4
Qu     152396 E=     -400.2604968148 steps=  400 RMS= 0.92289E-03 Markov E=    -400.2605322     t=   624032.6
Qu     152397 E=     -400.2604802597 steps=  435 RMS= 0.91632E-03 Markov E=    -400.2604968     t=   624033.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152398  did not converge
Qu     152398 E=   401912.5948260343 steps= 6145 RMS= 0.90642E-02 Markov E=    -400.2604803     t=   624067.4
Qu     152399 E=     -400.2605023696 steps=  419 RMS= 0.97561E-03 Markov E=    -400.2604803     t=   624068.7
Qu     152400 E=     -400.2605141252 steps=  392 RMS= 0.88577E-03 Markov E=    -400.2605024     t=   624069.9
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     152401 E=     -400.2605263721 steps=  466 RMS= 0.72617E-03 Markov E=    -400.2605141     t=   624071.5
WARNING - Quench  152402  did not converge
Qu     152402 E=  1644850.1463401200 steps=10000 RMS= 0.52260     Markov E=    -400.2605264     t=   624126.7
Qu     152403 E=     -401.0981391397 steps=  500 RMS= 0.62270E-03 Markov E=    -400.2605264     t=   624128.4
Qu     152404 E=     -407.2294912703 steps=  361 RMS= 0.89581E-03 Markov E=    -401.0981391     t=   624129.4
Qu     152405 E=     -384.3047478409 steps=  866 RMS= 0.73937E-03 Markov E=    -407.2294913     t=   624133.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152406  did not converge
Qu     152406 E=   407367.8687419605 steps= 6860 RMS= 0.80134E-02 Markov E=    -407.2294913     t=   624169.3
Qu     152407 E=     -406.8670641594 steps=  398 RMS= 0.99495E-03 Markov E=    -407.2294913     t=   624170.4
Qu     152408 E=     -382.6110597360 steps=  784 RMS= 0.89679E-03 Markov E=    -406.8670642     t=   624173.1
Qu     152409 E=     -397.2257429122 steps=  761 RMS= 0.90232E-03 Markov E=    -406.8670642     t=   624175.7
Qu     152410 E=     -393.3464527442 steps=  703 RMS= 0.90831E-03 Markov E=    -406.8670642     t=   624178.1
Qu     152411 E=     -397.2259958304 steps=  750 RMS= 0.81889E-03 Markov E=    -406.8670642     t=   624180.7
Qu     152412 E=     -391.7108595533 steps=  729 RMS= 0.97501E-03 Markov E=    -406.8670642     t=   624183.2
Qu     152413 E=     -395.3504207510 steps=  934 RMS= 0.99487E-03 Markov E=    -406.8670642     t=   624186.5
Qu     152414 E=     -399.5724009390 steps=  516 RMS= 0.93938E-03 Markov E=    -406.8670642     t=   624188.1
Qu     152415 E=     -395.0956832383 steps=  412 RMS= 0.83915E-03 Markov E=    -406.8670642     t=   624189.3
Qu     152416 E=   147607.5101971030 steps= 3974 RMS= 0.86537E-03 Markov E=    -406.8670642     t=   624206.9
Qu     152417 E=     -401.6704635533 steps=  489 RMS= 0.93322E-03 Markov E=    -406.8670642     t=   624208.4
Qu     152418 E=     -385.0665564472 steps=  656 RMS= 0.88101E-03 Markov E=    -406.8670642     t=   624210.6
Qu     152419 E=     -406.8670741194 steps=  349 RMS= 0.98662E-03 Markov E=    -406.8670642     t=   624211.5
Qu     152420 E=     -401.8159774134 steps=  410 RMS= 0.77550E-03 Markov E=    -406.8670741     t=   624212.6
Qu     152421 E=     -392.7298854200 steps=  849 RMS= 0.70854E-03 Markov E=    -406.8670741     t=   624215.7
Qu     152422 E=     -388.8435758167 steps=  655 RMS= 0.95566E-03 Markov E=    -406.8670741     t=   624217.9
Qu     152423 E=     -392.7298794011 steps=  685 RMS= 0.97618E-03 Markov E=    -406.8670741     t=   624220.2
Qu     152424 E=     -397.1791923981 steps=  507 RMS= 0.75533E-03 Markov E=    -406.8670741     t=   624221.7
Qu     152425 E=     -389.0813314133 steps=  800 RMS= 0.87597E-03 Markov E=    -406.8670741     t=   624224.5
Qu     152426 E=     -406.8670510977 steps=  355 RMS= 0.91799E-03 Markov E=    -406.8670741     t=   624225.5
Qu     152427 E=     -397.9449462808 steps=  594 RMS= 0.98852E-03 Markov E=    -406.8670511     t=   624227.5
Qu     152428 E=     -389.6782416334 steps=  619 RMS= 0.89600E-03 Markov E=    -406.8670511     t=   624229.4
Qu     152429 E=     -390.0161921637 steps=  834 RMS= 0.59576E-03 Markov E=    -406.8670511     t=   624232.2
Qu     152430 E=     -392.7299238909 steps=  558 RMS= 0.89039E-03 Markov E=    -406.8670511     t=   624234.0
Qu     152431 E=     -406.8670799606 steps=  377 RMS= 0.89626E-03 Markov E=    -406.8670511     t=   624235.0
Qu     152432 E=     -391.8732737735 steps=  638 RMS= 0.87263E-03 Markov E=    -406.8670800     t=   624237.1
Qu     152433 E=     2942.1749241896 steps=  833 RMS= 0.47993E-03 Markov E=    -406.8670800     t=   624239.9
Qu     152434 E=     -406.8670719247 steps=  385 RMS= 0.91626E-03 Markov E=    -406.8670800     t=   624241.0
Qu     152435 E=     -397.1791401682 steps=  590 RMS= 0.87500E-03 Markov E=    -406.8670719     t=   624242.9
Qu     152436 E=     -395.0956860222 steps=  391 RMS= 0.87595E-03 Markov E=    -406.8670719     t=   624243.9
Qu     152437 E=     -392.7298693861 steps=  706 RMS= 0.85958E-03 Markov E=    -406.8670719     t=   624246.3
Qu     152438 E=     -383.6763431272 steps=  726 RMS= 0.64828E-03 Markov E=    -406.8670719     t=   624248.8
Qu     152439 E=     -405.9686239466 steps=  419 RMS= 0.92498E-03 Markov E=    -406.8670719     t=   624250.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152440  did not converge
Qu     152440 E=   550051.8134555584 steps= 6219 RMS= 0.34811E-01 Markov E=    -406.8670719     t=   624276.8
Qu     152441 E=     -406.6689441953 steps=  409 RMS= 0.82910E-03 Markov E=    -406.8670719     t=   624278.0
Qu     152442 E=     -394.5549715425 steps=  743 RMS= 0.95640E-03 Markov E=    -406.6689442     t=   624280.5
Qu     152443 E=     -395.1869568851 steps=  556 RMS= 0.90202E-03 Markov E=    -406.6689442     t=   624282.3
Qu     152444 E=     -396.0257229684 steps=  561 RMS= 0.91574E-03 Markov E=    -406.6689442     t=   624284.1
Qu     152445 E=     -399.1648689633 steps=  370 RMS= 0.96369E-03 Markov E=    -406.6689442     t=   624285.1
Qu     152446 E=     -404.4416723359 steps=  490 RMS= 0.98482E-03 Markov E=    -406.6689442     t=   624286.5
Qu     152447 E=     -404.2967822840 steps=  505 RMS= 0.97492E-03 Markov E=    -404.4416723     t=   624288.1
Qu     152448 E=     -377.8808497297 steps=  674 RMS= 0.93072E-03 Markov E=    -404.4416723     t=   624290.3
Qu     152449 E=     -390.1824621379 steps=  714 RMS= 0.82298E-03 Markov E=    -404.4416723     t=   624292.7
Qu     152450 E=     -395.1869848930 steps=  929 RMS= 0.64349E-03 Markov E=    -404.4416723     t=   624296.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     152451 E=     -371.4689373436 steps=  841 RMS= 0.66369E-03 Markov E=    -404.4416723     t=   624299.1
Qu     152452 E=     -391.2651205086 steps=  548 RMS= 0.88646E-03 Markov E=    -404.4416723     t=   624300.9
Qu     152453 E=     -406.6689414228 steps=  369 RMS= 0.99724E-03 Markov E=    -404.4416723     t=   624301.9
WARNING - Quench  152454  did not converge
Qu     152454 E=   971359.5639370189 steps=10000 RMS=  4.1613     Markov E=    -406.6689414     t=   624346.5
Qu     152455 E=     -383.0422592693 steps=  925 RMS= 0.68156E-03 Markov E=    -406.6689414     t=   624349.8
Qu     152456 E=     2935.0783247189 steps=  750 RMS= 0.80224E-03 Markov E=    -406.6689414     t=   624352.3
Qu     152457 E=     -402.7826122834 steps=  640 RMS= 0.97225E-03 Markov E=    -406.6689414     t=   624354.4
Qu     152458 E=     -377.5205930423 steps=  864 RMS= 0.99318E-03 Markov E=    -406.6689414     t=   624357.4
Qu     152459 E=     -389.6291258021 steps=  860 RMS= 0.78966E-03 Markov E=    -406.6689414     t=   624360.4
Qu     152460 E=     -391.2975270226 steps=  541 RMS= 0.82026E-03 Markov E=    -406.6689414     t=   624362.1
Qu     152461 E=     -384.9997253606 steps=  536 RMS= 0.82594E-03 Markov E=    -406.6689414     t=   624363.8
Qu     152462 E=     -404.4416605826 steps=  464 RMS= 0.90209E-03 Markov E=    -406.6689414     t=   624365.1
Qu     152463 E=     -402.8578275780 steps=  506 RMS= 0.87915E-03 Markov E=    -404.4416606     t=   624366.7
Qu     152464 E=     -402.8599719748 steps=  616 RMS= 0.94041E-03 Markov E=    -404.4416606     t=   624368.7
Qu     152465 E=     -404.4425824970 steps=  898 RMS= 0.80465E-03 Markov E=    -402.8599720     t=   624371.9
Qu     152466 E=     -403.3188374815 steps=  918 RMS= 0.98928E-03 Markov E=    -404.4425825     t=   624375.3
Qu     152467 E=     -397.8774951171 steps=  414 RMS= 0.97802E-03 Markov E=    -404.4425825     t=   624376.4
Qu     152468 E=     -371.9057179913 steps= 1060 RMS= 0.70979E-03 Markov E=    -404.4425825     t=   624380.4
Qu     152469 E=     -401.3306465744 steps=  437 RMS= 0.95663E-03 Markov E=    -404.4425825     t=   624381.7
Qu     152470 E=     -393.2610903403 steps=  685 RMS= 0.86487E-03 Markov E=    -404.4425825     t=   624384.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152471  did not converge
Qu     152471 E=   407370.2661864266 steps= 5602 RMS= 0.29738E-02 Markov E=    -404.4425825     t=   624409.4
Qu     152472 E=     -404.4416784370 steps=  495 RMS= 0.85105E-03 Markov E=    -404.4425825     t=   624410.9
Qu     152473 E=     -402.7826170163 steps=  396 RMS= 0.87324E-03 Markov E=    -404.4416784     t=   624412.0
Qu     152474 E=     -404.4416516029 steps=  459 RMS= 0.88119E-03 Markov E=    -404.4416784     t=   624413.4
Qu     152475 E=     -384.2217207760 steps=  548 RMS= 0.97126E-03 Markov E=    -404.4416516     t=   624415.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152476  did not converge
Qu     152476 E=   563078.8045532433 steps= 9862 RMS= 0.13081E-01 Markov E=    -404.4416516     t=   624459.5
Qu     152477 E=     -402.6512492906 steps=  942 RMS= 0.80346E-03 Markov E=    -404.4416516     t=   624462.9
Qu     152478 E=     -406.4853068138 steps=  371 RMS= 0.81699E-03 Markov E=    -402.6512493     t=   624464.0
Qu     152479 E=     -379.4586260969 steps=  751 RMS= 0.74408E-03 Markov E=    -406.4853068     t=   624466.5
Qu     152480 E=     -406.4853145020 steps=  343 RMS= 0.81153E-03 Markov E=    -406.4853068     t=   624467.4
Qu     152481 E=     -401.2885180053 steps=  396 RMS= 0.91898E-03 Markov E=    -406.4853145     t=   624468.5
Qu     152482 E=     -391.7073379782 steps=  745 RMS= 0.70516E-03 Markov E=    -406.4853145     t=   624471.2
Qu     152483 E=     -406.4852696456 steps=  336 RMS= 0.97109E-03 Markov E=    -406.4853145     t=   624472.1
Qu     152484 E=     -403.3143263988 steps=  646 RMS= 0.74502E-03 Markov E=    -406.4852696     t=   624474.2
Qu     152485 E=     -403.5508068467 steps=  397 RMS= 0.83554E-03 Markov E=    -406.4852696     t=   624475.3
Qu     152486 E=     -399.1106709905 steps=  394 RMS= 0.82998E-03 Markov E=    -406.4852696     t=   624476.4
Qu     152487 E=     -382.8876903955 steps=  668 RMS= 0.73813E-03 Markov E=    -406.4852696     t=   624478.7
Qu     152488 E=     -397.3601221121 steps=  531 RMS= 0.87242E-03 Markov E=    -406.4852696     t=   624480.3
Qu     152489 E=     -406.4853024868 steps=  493 RMS= 0.98133E-03 Markov E=    -406.4852696     t=   624481.8
Qu     152490 E=     -407.2779721337 steps=  372 RMS= 0.97110E-03 Markov E=    -406.4853025     t=   624482.8
Qu     152491 E=     -388.0622216060 steps=  778 RMS= 0.96408E-03 Markov E=    -407.2779721     t=   624485.5
Qu     152492 E=     -393.2480190067 steps=  468 RMS= 0.98974E-03 Markov E=    -407.2779721     t=   624486.8
Qu     152493 E=     -407.2779773192 steps=  356 RMS= 0.80104E-03 Markov E=    -407.2779721     t=   624487.8
Qu     152494 E=     -407.2779630646 steps=  378 RMS= 0.91279E-03 Markov E=    -407.2779773     t=   624488.8
Qu     152495 E=     -407.2779846850 steps=  356 RMS= 0.91149E-03 Markov E=    -407.2779631     t=   624489.7
Qu     152496 E=     -407.2779294348 steps=  717 RMS= 0.99014E-03 Markov E=    -407.2779847     t=   624492.1
Qu     152497 E=     -402.8327066224 steps=  573 RMS= 0.92350E-03 Markov E=    -407.2779294     t=   624494.0
Qu     152498 E=     -388.9543432184 steps=  469 RMS= 0.88168E-03 Markov E=    -407.2779294     t=   624495.3
Qu     152499 E=     -407.2830737952 steps=  427 RMS= 0.79459E-03 Markov E=    -407.2779294     t=   624496.5
WARNING - Quench  152500  did not converge
Qu     152500 E=   971039.0153671607 steps=10000 RMS=  1.1935     Markov E=    -407.2830738     t=   624541.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     152501 E=     -407.2779943123 steps=  388 RMS= 0.98823E-03 Markov E=    -407.2830738     t=   624542.1
Qu     152502 E=     -403.2737072196 steps=  409 RMS= 0.87836E-03 Markov E=    -407.2779943     t=   624543.2
Qu     152503 E=     -407.2777927146 steps=  823 RMS= 0.97037E-03 Markov E=    -407.2779943     t=   624546.1
Qu     152504 E=     -395.7041848326 steps=  672 RMS= 0.69501E-03 Markov E=    -407.2777927     t=   624548.4
Qu     152505 E=     -407.2779687045 steps=  371 RMS= 0.94867E-03 Markov E=    -407.2777927     t=   624549.3
Qu     152506 E=     -393.5490545527 steps=  478 RMS= 0.96251E-03 Markov E=    -407.2779687     t=   624550.8
Qu     152507 E=     -397.3401590274 steps=  663 RMS= 0.96903E-03 Markov E=    -407.2779687     t=   624553.0
Qu     152508 E=     -384.0166427392 steps=  623 RMS= 0.85711E-03 Markov E=    -407.2779687     t=   624555.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152509  did not converge
Qu     152509 E=   407373.7864428091 steps= 5468 RMS= 0.36741E-02 Markov E=    -407.2779687     t=   624579.7
Qu     152510 E=     -391.8339054385 steps=  488 RMS= 0.97451E-03 Markov E=    -407.2779687     t=   624581.1
Qu     152511 E=     2962.3405081159 steps=  553 RMS= 0.89325E-03 Markov E=    -407.2779687     t=   624582.9
Qu     152512 E=     -388.3841136546 steps=  860 RMS= 0.78868E-03 Markov E=    -407.2779687     t=   624585.9
Qu     152513 E=     -407.2779176516 steps=  316 RMS= 0.98593E-03 Markov E=    -407.2779687     t=   624586.7
Qu     152514 E=     -407.2779764760 steps=  486 RMS= 0.81387E-03 Markov E=    -407.2779177     t=   624588.1
Qu     152515 E=     -401.6438250623 steps=  478 RMS= 0.80337E-03 Markov E=    -407.2779765     t=   624589.5
Qu     152516 E=     -393.9341624161 steps=  451 RMS= 0.92175E-03 Markov E=    -407.2779765     t=   624590.8
Qu     152517 E=     -397.3401664290 steps=  461 RMS= 0.92982E-03 Markov E=    -407.2779765     t=   624592.1
Qu     152518 E=     2936.6826655362 steps=  524 RMS= 0.90602E-03 Markov E=    -407.2779765     t=   624593.7
Qu     152519 E=     -407.2779498454 steps=  382 RMS= 0.92136E-03 Markov E=    -407.2779765     t=   624594.9
Qu     152520 E=     -395.0103827819 steps=  688 RMS= 0.72032E-03 Markov E=    -407.2779498     t=   624597.6
Qu     152521 E=     -384.8851129833 steps=  690 RMS= 0.95563E-03 Markov E=    -407.2779498     t=   624600.4
Qu     152522 E=     -386.6791959266 steps=  656 RMS= 0.81176E-03 Markov E=    -407.2779498     t=   624602.9
WARNING - Quench  152523  did not converge
Qu     152523 E=  1454346.0680197630 steps=10000 RMS=  5.3282     Markov E=    -407.2779498     t=   624657.7
Qu     152524 E=     -385.8900932872 steps=  740 RMS= 0.94743E-03 Markov E=    -407.2779498     t=   624660.7
Qu     152525 E=     -383.0611811070 steps= 1064 RMS= 0.60564E-03 Markov E=    -407.2779498     t=   624665.4
Qu     152526 E=     -399.2577664933 steps=  417 RMS= 0.91300E-03 Markov E=    -407.2779498     t=   624666.7
Qu     152527 E=     -384.6554670710 steps=  656 RMS= 0.93122E-03 Markov E=    -407.2779498     t=   624669.2
Qu     152528 E=     -406.6248520787 steps=  289 RMS= 0.98228E-03 Markov E=    -407.2779498     t=   624670.0
Qu     152529 E=     -395.2146611846 steps=  698 RMS= 0.95329E-03 Markov E=    -406.6248521     t=   624672.7
Qu     152530 E=     -406.6248707884 steps=  385 RMS= 0.93748E-03 Markov E=    -406.6248521     t=   624673.9
WARNING - Quench  152531  did not converge
Qu     152531 E=  1740594.5186808440 steps=10000 RMS=  1.0849     Markov E=    -406.6248708     t=   624728.9
Qu     152532 E=     -406.8749525425 steps=  919 RMS= 0.83533E-03 Markov E=    -406.6248708     t=   624732.7
Qu     152533 E=     -363.4628362174 steps=  838 RMS= 0.74260E-03 Markov E=    -406.8749525     t=   624736.3
Qu     152534 E=     -394.5655467589 steps=  741 RMS= 0.94033E-03 Markov E=    -406.8749525     t=   624739.4
Qu     152535 E=     -397.9530928732 steps=  651 RMS= 0.80415E-03 Markov E=    -406.8749525     t=   624741.9
Qu     152536 E=     -391.3077551797 steps= 1109 RMS= 0.80455E-03 Markov E=    -406.8749525     t=   624746.9
Qu     152537 E=     6961.9116542262 steps= 1113 RMS= 0.91968E-03 Markov E=    -406.8749525     t=   624751.7
Qu     152538 E=     -395.6690311073 steps=  625 RMS= 0.88163E-03 Markov E=    -406.8749525     t=   624754.1
Qu     152539 E=     -401.1125968972 steps=  498 RMS= 0.86353E-03 Markov E=    -406.8749525     t=   624755.8
Qu     152540 E=     -398.1868806299 steps=  555 RMS= 0.80540E-03 Markov E=    -406.8749525     t=   624757.8
WARNING - Quench  152541  did not converge
Qu     152541 E=  5167833.6997490300 steps=10000 RMS=  3.6061     Markov E=    -406.8749525     t=   624812.9
Qu     152542 E=     -391.5072671980 steps=  773 RMS= 0.82867E-03 Markov E=    -406.8749525     t=   624816.1
Qu     152543 E=     -380.3915565665 steps=  594 RMS= 0.97536E-03 Markov E=    -406.8749525     t=   624818.2
Qu     152544 E=     -378.9559502589 steps=  902 RMS= 0.59795E-03 Markov E=    -406.8749525     t=   624822.1
Qu     152545 E=     -383.3198218542 steps=  792 RMS= 0.76437E-03 Markov E=    -406.8749525     t=   624825.4
Qu     152546 E=     -394.0457372014 steps=  812 RMS= 0.85146E-03 Markov E=    -406.8749525     t=   624828.9
Qu     152547 E=     -406.8464040892 steps=  598 RMS= 0.95711E-03 Markov E=    -406.8749525     t=   624831.1
Qu     152548 E=     -396.7259952512 steps=  633 RMS= 0.63506E-03 Markov E=    -406.8464041     t=   624833.6
Qu     152549 E=     -392.9098432968 steps=  920 RMS= 0.99860E-03 Markov E=    -406.8464041     t=   624837.5
Qu     152550 E=     -406.8464000606 steps=  390 RMS= 0.83854E-03 Markov E=    -406.8464041     t=   624838.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     152551 E=     -388.8597746445 steps=  782 RMS= 0.71224E-03 Markov E=    -406.8464001     t=   624841.9
Qu     152552 E=     -398.0812666225 steps=  699 RMS= 0.91087E-03 Markov E=    -406.8464001     t=   624844.7
Qu     152553 E=     -406.8463894819 steps=  350 RMS= 0.81249E-03 Markov E=    -406.8464001     t=   624845.7
Qu     152554 E=     -406.8463992146 steps=  436 RMS= 0.98704E-03 Markov E=    -406.8463895     t=   624847.0
Qu     152555 E=     -394.4243916790 steps=  501 RMS= 0.77861E-03 Markov E=    -406.8463992     t=   624848.8
Qu     152556 E=     -393.2605083945 steps=  507 RMS= 0.98620E-03 Markov E=    -406.8463992     t=   624850.5
Qu     152557 E=     -406.8467610057 steps=  583 RMS= 0.96446E-03 Markov E=    -406.8463992     t=   624852.7
WARNING - Quench  152558  did not converge
Qu     152558 E=  1454350.4276860110 steps=10000 RMS=  22.095     Markov E=    -406.8467610     t=   624907.3
Qu     152559 E=     -397.9515320621 steps=  571 RMS= 0.98078E-03 Markov E=    -406.8467610     t=   624909.4
Qu     152560 E=     -392.9072297507 steps=  804 RMS= 0.76440E-03 Markov E=    -406.8467610     t=   624912.7
Qu     152561 E=     -393.9343658605 steps=  792 RMS= 0.89738E-03 Markov E=    -406.8467610     t=   624916.0
Qu     152562 E=     -396.7259935434 steps=  519 RMS= 0.71104E-03 Markov E=    -406.8467610     t=   624917.9
Qu     152563 E=     -374.8049658484 steps=  509 RMS= 0.75779E-03 Markov E=    -406.8467610     t=   624919.6
Qu     152564 E=     -384.6326352789 steps=  519 RMS= 0.94967E-03 Markov E=    -406.8467610     t=   624921.4
Qu     152565 E=     -386.7686133707 steps=  681 RMS= 0.89536E-03 Markov E=    -406.8467610     t=   624924.2
Qu     152566 E=     -381.7192591581 steps=  508 RMS= 0.78603E-03 Markov E=    -406.8467610     t=   624925.9
Qu     152567 E=     -384.4643431669 steps=  469 RMS= 0.78782E-03 Markov E=    -406.8467610     t=   624927.4
Qu     152568 E=     -397.8766244485 steps=  458 RMS= 0.94926E-03 Markov E=    -406.8467610     t=   624928.9
Qu     152569 E=     -406.8463840935 steps=  485 RMS= 0.94317E-03 Markov E=    -406.8467610     t=   624930.5
Qu     152570 E=     -396.7259958512 steps=  707 RMS= 0.68272E-03 Markov E=    -406.8463841     t=   624933.4
Qu     152571 E=     -374.9697508396 steps=  440 RMS= 0.94827E-03 Markov E=    -406.8463841     t=   624934.6
Qu     152572 E=     3259.1638629299 steps=  594 RMS= 0.91503E-03 Markov E=    -406.8463841     t=   624936.9
Qu     152573 E=     -392.9072835929 steps=  736 RMS= 0.96350E-03 Markov E=    -406.8463841     t=   624939.9
Qu     152574 E=     -406.8540440988 steps=  904 RMS= 0.76746E-03 Markov E=    -406.8463841     t=   624943.8
Qu     152575 E=     -406.8464122370 steps=  450 RMS= 0.96768E-03 Markov E=    -406.8540441     t=   624945.2
Qu     152576 E=     -387.1122529519 steps=  750 RMS= 0.97827E-03 Markov E=    -406.8464122     t=   624948.2
Qu     152577 E=     -392.1664281774 steps=  824 RMS= 0.92012E-03 Markov E=    -406.8464122     t=   624951.7
Qu     152578 E=     -396.7259721173 steps=  459 RMS= 0.75233E-03 Markov E=    -406.8464122     t=   624953.3
Qu     152579 E=     -392.1673489675 steps=  727 RMS= 0.83891E-03 Markov E=    -406.8464122     t=   624956.2
Qu     152580 E=     -406.8463892265 steps=  469 RMS= 0.94099E-03 Markov E=    -406.8464122     t=   624957.7
Qu     152581 E=     -389.0613892409 steps=  676 RMS= 0.87125E-03 Markov E=    -406.8463892     t=   624960.4
Qu     152582 E=     -406.8464010742 steps=  483 RMS= 0.85061E-03 Markov E=    -406.8463892     t=   624962.0
Qu     152583 E=     -377.5110035705 steps=  765 RMS= 0.75257E-03 Markov E=    -406.8464011     t=   624965.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152584  did not converge
Qu     152584 E=   550043.0211934892 steps= 7474 RMS= 0.29817E-02 Markov E=    -406.8464011     t=   625005.5
Qu     152585 E=     -398.1868715278 steps=  637 RMS= 0.85654E-03 Markov E=    -406.8464011     t=   625008.0
Qu     152586 E=     -389.2527127285 steps=  509 RMS= 0.89992E-03 Markov E=    -406.8464011     t=   625009.7
Qu     152587 E=     -392.2876641171 steps=  735 RMS= 0.33303E-03 Markov E=    -406.8464011     t=   625012.7
Qu     152588 E=     2089.0442891212 steps=  570 RMS= 0.95642E-03 Markov E=    -406.8464011     t=   625014.8
Qu     152589 E=     -388.1403895992 steps=  614 RMS= 0.90044E-03 Markov E=    -406.8464011     t=   625017.2
Qu     152590 E=     2100.2602337026 steps=  551 RMS= 0.91957E-03 Markov E=    -406.8464011     t=   625019.1
Qu     152591 E=     -394.6128748073 steps=  654 RMS= 0.87313E-03 Markov E=    -406.8464011     t=   625021.7
Qu     152592 E=     -398.1918915060 steps=  645 RMS= 0.90127E-03 Markov E=    -406.8464011     t=   625024.2
Qu     152593 E=     -398.2349404793 steps=  468 RMS= 0.71671E-03 Markov E=    -406.8464011     t=   625025.8
Qu     152594 E=     -384.9244193797 steps=  602 RMS= 0.93214E-03 Markov E=    -406.8464011     t=   625028.0
Qu     152595 E=     -406.8463751064 steps=  472 RMS= 0.96498E-03 Markov E=    -406.8464011     t=   625029.6
Qu     152596 E=     -397.4776578510 steps=  802 RMS= 0.90321E-03 Markov E=    -406.8463751     t=   625033.1
Qu     152597 E=     -396.7259814082 steps=  527 RMS= 0.97217E-03 Markov E=    -406.8463751     t=   625034.9
Qu     152598 E=     -398.1868898887 steps=  474 RMS= 0.87984E-03 Markov E=    -406.8463751     t=   625036.5
Qu     152599 E=     -406.8468948224 steps=  559 RMS= 0.96872E-03 Markov E=    -406.8463751     t=   625038.5
Qu     152600 E=     -406.8463688033 steps=  325 RMS= 0.97746E-03 Markov E=    -406.8468948     t=   625039.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     152601 E=     -406.8464024719 steps=  332 RMS= 0.83926E-03 Markov E=    -406.8463688     t=   625040.4
Qu     152602 E=     -386.1075571794 steps=  475 RMS= 0.99604E-03 Markov E=    -406.8464025     t=   625042.0
Qu     152603 E=     -391.3077111832 steps=  617 RMS= 0.85665E-03 Markov E=    -406.8464025     t=   625044.3
Qu     152604 E=     -398.0867773800 steps=  409 RMS= 0.95279E-03 Markov E=    -406.8464025     t=   625045.6
WARNING - Quench  152605  did not converge
Qu     152605 E=   389368.5430149714 steps=10000 RMS=  2.0185     Markov E=    -406.8464025     t=   625091.9
Qu     152606 E=     -406.4734718986 steps=  921 RMS= 0.97677E-03 Markov E=    -406.8464025     t=   625095.2
Qu     152607 E=     -389.5644444617 steps=  637 RMS= 0.50736E-03 Markov E=    -406.4734719     t=   625097.4
WARNING - Quench  152608  did not converge
Qu     152608 E=  1644860.9447933760 steps=10000 RMS=  1.8372     Markov E=    -406.4734719     t=   625142.1
Qu     152609 E=     -398.1888075485 steps=  496 RMS= 0.91789E-03 Markov E=    -406.4734719     t=   625143.6
Qu     152610 E=     -391.2031991357 steps=  697 RMS= 0.67306E-03 Markov E=    -406.4734719     t=   625145.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152611  did not converge
Qu     152611 E=   407375.3354328881 steps= 5501 RMS= 0.19534E-02 Markov E=    -406.4734719     t=   625170.7
Qu     152612 E=     -397.8420958760 steps=  480 RMS= 0.93255E-03 Markov E=    -406.4734719     t=   625172.2
Qu     152613 E=     -390.2466407449 steps=  957 RMS= 0.89439E-03 Markov E=    -406.4734719     t=   625175.7
Qu     152614 E=     -405.6716641979 steps=  326 RMS= 0.93061E-03 Markov E=    -406.4734719     t=   625176.5
Qu     152615 E=     -379.5982770832 steps=  528 RMS= 0.67988E-03 Markov E=    -405.6716642     t=   625178.2
Qu     152616 E=     -396.0772286924 steps=  534 RMS= 0.94135E-03 Markov E=    -405.6716642     t=   625179.9
Qu     152617 E=     -399.9252319817 steps=  425 RMS= 0.89956E-03 Markov E=    -405.6716642     t=   625181.1
Qu     152618 E=     -405.6717293280 steps=  418 RMS= 0.65372E-03 Markov E=    -405.6716642     t=   625182.2
Qu     152619 E=     -397.9445203107 steps=  391 RMS= 0.99073E-03 Markov E=    -405.6717293     t=   625183.3
Qu     152620 E=     -384.2960602512 steps=  744 RMS= 0.95789E-03 Markov E=    -405.6717293     t=   625185.9
Qu     152621 E=     -383.3692332372 steps=  696 RMS= 0.62763E-03 Markov E=    -405.6717293     t=   625188.3
Qu     152622 E=     -378.4905034917 steps=  783 RMS= 0.88287E-03 Markov E=    -405.6717293     t=   625190.9
Qu     152623 E=     -405.6753947508 steps=  771 RMS= 0.50497E-03 Markov E=    -405.6717293     t=   625193.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152624  did not converge
Qu     152624 E=     -386.9399916135 steps=  995 RMS=  10.485     Markov E=    -405.6753948     t=   625197.1
Qu     152625 E=     -387.0045264814 steps=  483 RMS= 0.94665E-03 Markov E=    -405.6753948     t=   625198.5
Qu     152626 E=     -398.1887824779 steps=  790 RMS= 0.81806E-03 Markov E=    -405.6753948     t=   625201.3
Qu     152627 E=     -398.1887760635 steps=  452 RMS= 0.97499E-03 Markov E=    -405.6753948     t=   625202.6
Qu     152628 E=     -384.3203180375 steps=  588 RMS= 0.77820E-03 Markov E=    -405.6753948     t=   625204.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152629  did not converge
Qu     152629 E=   388826.4997779543 steps= 9345 RMS= 0.14133E-01 Markov E=    -405.6753948     t=   625246.8
Qu     152630 E=     -398.1887836806 steps=  471 RMS= 0.86894E-03 Markov E=    -405.6753948     t=   625248.2
Qu     152631 E=     -386.6910711382 steps=  758 RMS= 0.76931E-03 Markov E=    -405.6753948     t=   625250.9
Qu     152632 E=     -397.8421188817 steps=  510 RMS= 0.80714E-03 Markov E=    -405.6753948     t=   625252.4
Qu     152633 E=     -391.9580244060 steps=  784 RMS= 0.93976E-03 Markov E=    -405.6753948     t=   625255.1
Qu     152634 E=     -397.8420975443 steps=  460 RMS= 0.79667E-03 Markov E=    -405.6753948     t=   625256.5
Qu     152635 E=     -384.2962469319 steps=  838 RMS= 0.61559E-03 Markov E=    -405.6753948     t=   625259.4
newres> Moving current best minimum to position      7 in the AVOID list E=    -413.1031973    
newres> Energy has not improved since step   147634 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     152636 E=     3319.8911966973 steps=  730 RMS= 0.72109E-03 Markov E=    -405.6717482     t=   625263.7
Qu     152637 E=     -398.1888001159 steps=  400 RMS= 0.82593E-03 Markov E=    -405.6717482     t=   625264.8
Qu     152638 E=     -387.7458673349 steps=  660 RMS= 0.72348E-03 Markov E=    -405.6717482     t=   625266.9
Qu     152639 E=     -392.1162342788 steps=  932 RMS= 0.94545E-03 Markov E=    -405.6717482     t=   625270.3
Qu     152640 E=     -386.7633333110 steps=  682 RMS= 0.81762E-03 Markov E=    -405.6717482     t=   625272.6
Qu     152641 E=     -392.0023128869 steps=  682 RMS= 0.92163E-03 Markov E=    -405.6717482     t=   625274.9
Qu     152642 E=     -397.8077820766 steps=  368 RMS= 0.71021E-03 Markov E=    -405.6717482     t=   625275.9
Qu     152643 E=     -387.3043247408 steps=  680 RMS= 0.93547E-03 Markov E=    -405.6717482     t=   625278.2
Qu     152644 E=     -391.2584002467 steps=  931 RMS= 0.69163E-03 Markov E=    -405.6717482     t=   625281.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152645  did not converge
Qu     152645 E=     -392.9515915117 steps=  984 RMS= 0.70628E-01 Markov E=    -405.6717482     t=   625285.4
Qu     152646 E=     -389.1686646585 steps=  848 RMS= 0.51080E-03 Markov E=    -405.6717482     t=   625288.4
Qu     152647 E=     -396.0772232970 steps=  448 RMS= 0.94808E-03 Markov E=    -405.6717482     t=   625289.7
Qu     152648 E=     -405.6717493996 steps=  425 RMS= 0.84923E-03 Markov E=    -405.6717482     t=   625290.9
Qu     152649 E=     -398.1887965195 steps=  461 RMS= 0.80452E-03 Markov E=    -405.6717494     t=   625292.3
Qu     152650 E=     -405.6717411084 steps=  321 RMS= 0.90542E-03 Markov E=    -405.6717494     t=   625293.1
Acceptance ratio for previous     50 steps=  0.1875  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     152651 E=     -390.8874293417 steps=  852 RMS= 0.99095E-03 Markov E=    -405.6717411     t=   625296.1
Qu     152652 E=     -384.7437092226 steps=  789 RMS= 0.99818E-03 Markov E=    -405.6717411     t=   625298.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152653  did not converge
Qu     152653 E=   407374.6657644917 steps= 6043 RMS= 0.13449E-01 Markov E=    -405.6717411     t=   625326.4
Qu     152654 E=     -395.9971202453 steps=  381 RMS= 0.96729E-03 Markov E=    -405.6717411     t=   625327.4
Qu     152655 E=     -395.9971310352 steps=  409 RMS= 0.99359E-03 Markov E=    -405.6717411     t=   625328.6
Qu     152656 E=     -397.8421029773 steps=  484 RMS= 0.68994E-03 Markov E=    -405.6717411     t=   625330.0
Qu     152657 E=     -395.9971288915 steps=  411 RMS= 0.80105E-03 Markov E=    -405.6717411     t=   625331.1
Qu     152658 E=     -398.1887794208 steps=  362 RMS= 0.95102E-03 Markov E=    -405.6717411     t=   625332.1
Qu     152659 E=     -398.1887841920 steps=  393 RMS= 0.94065E-03 Markov E=    -405.6717411     t=   625333.2
Qu     152660 E=     -379.9641572917 steps=  503 RMS= 0.83538E-03 Markov E=    -398.1887842     t=   625334.7
Qu     152661 E=     -398.1887890376 steps=  341 RMS= 0.94728E-03 Markov E=    -398.1887842     t=   625335.6
Qu     152662 E=     -389.0510154336 steps=  913 RMS= 0.88785E-03 Markov E=    -398.1887890     t=   625339.0
Qu     152663 E=     -398.1888166228 steps=  638 RMS= 0.58341E-03 Markov E=    -398.1887890     t=   625341.1
Qu     152664 E=     -405.6717233525 steps=  343 RMS= 0.95298E-03 Markov E=    -398.1888166     t=   625342.0
Qu     152665 E=     -398.1887968403 steps=  502 RMS= 0.95188E-03 Markov E=    -405.6717234     t=   625343.6
Qu     152666 E=     -391.9698023835 steps=  624 RMS= 0.87446E-03 Markov E=    -405.6717234     t=   625345.6
Qu     152667 E=     -395.9971400175 steps=  434 RMS= 0.96949E-03 Markov E=    -405.6717234     t=   625346.8
Qu     152668 E=     -395.9989074645 steps=  507 RMS= 0.99724E-03 Markov E=    -405.6717234     t=   625348.3
Qu     152669 E=     -398.9727572041 steps=  877 RMS= 0.85488E-03 Markov E=    -405.6717234     t=   625351.5
Qu     152670 E=     -391.8394468539 steps=  788 RMS= 0.80078E-03 Markov E=    -405.6717234     t=   625354.3
Qu     152671 E=     -388.0446165667 steps=  436 RMS= 0.96955E-03 Markov E=    -405.6717234     t=   625355.5
Qu     152672 E=     -400.9138928211 steps=  571 RMS= 0.94679E-03 Markov E=    -405.6717234     t=   625357.3
Qu     152673 E=     -405.6717262274 steps=  350 RMS= 0.99430E-03 Markov E=    -405.6717234     t=   625358.2
Qu     152674 E=     -398.2049211502 steps=  735 RMS= 0.82666E-03 Markov E=    -405.6717262     t=   625360.7
Qu     152675 E=     -382.8398594724 steps=  998 RMS= 0.82393E-03 Markov E=    -405.6717262     t=   625364.4
Qu     152676 E=     -395.9970986983 steps=  406 RMS= 0.82065E-03 Markov E=    -405.6717262     t=   625365.5
Qu     152677 E=     -392.0708492496 steps=  598 RMS= 0.81646E-03 Markov E=    -405.6717262     t=   625367.4
Qu     152678 E=     -405.6717172109 steps=  336 RMS= 0.81186E-03 Markov E=    -405.6717262     t=   625368.2
Qu     152679 E=     -405.6717399972 steps=  365 RMS= 0.99392E-03 Markov E=    -405.6717172     t=   625369.2
Qu     152680 E=     -405.6717439939 steps=  379 RMS= 0.76719E-03 Markov E=    -405.6717400     t=   625370.2
Qu     152681 E=     -395.9971001316 steps=  345 RMS= 0.86760E-03 Markov E=    -405.6717440     t=   625371.1
Qu     152682 E=     -385.6058983152 steps=  909 RMS= 0.73332E-03 Markov E=    -405.6717440     t=   625374.4
Qu     152683 E=     -395.9970875785 steps=  707 RMS= 0.84977E-03 Markov E=    -405.6717440     t=   625376.8
Qu     152684 E=     -393.8861473881 steps=  756 RMS= 0.99805E-03 Markov E=    -405.6717440     t=   625379.5
Qu     152685 E=     -393.9552315571 steps=  392 RMS= 0.66642E-03 Markov E=    -405.6717440     t=   625380.5
Qu     152686 E=     -398.1887986418 steps=  445 RMS= 0.96972E-03 Markov E=    -405.6717440     t=   625381.8
Qu     152687 E=     2105.9359637716 steps=  688 RMS= 0.72689E-03 Markov E=    -405.6717440     t=   625384.2
Qu     152688 E=     -399.9620656284 steps=  387 RMS= 0.97910E-03 Markov E=    -405.6717440     t=   625385.2
Qu     152689 E=     -395.3908648643 steps=  486 RMS= 0.92690E-03 Markov E=    -405.6717440     t=   625386.7
Qu     152690 E=     -390.2466107472 steps=  825 RMS= 0.95084E-03 Markov E=    -405.6717440     t=   625389.7
Qu     152691 E=     -392.5676639639 steps=  686 RMS= 0.76489E-03 Markov E=    -405.6717440     t=   625392.0
Qu     152692 E=     -395.3875433095 steps=  468 RMS= 0.87266E-03 Markov E=    -405.6717440     t=   625393.3
Qu     152693 E=     -395.9971054020 steps=  364 RMS= 0.80024E-03 Markov E=    -405.6717440     t=   625394.3
Qu     152694 E=     -379.0165021401 steps=  997 RMS= 0.97379E-03 Markov E=    -405.6717440     t=   625398.0
Qu     152695 E=     -392.1364309736 steps=  837 RMS= 0.76792E-03 Markov E=    -405.6717440     t=   625401.0
Qu     152696 E=     -396.0772351387 steps=  380 RMS= 0.98279E-03 Markov E=    -405.6717440     t=   625402.0
Qu     152697 E=     -395.9971380305 steps=  392 RMS= 0.96082E-03 Markov E=    -405.6717440     t=   625403.1
Qu     152698 E=     -401.3386098143 steps=  497 RMS= 0.92203E-03 Markov E=    -405.6717440     t=   625404.6
Qu     152699 E=     -396.0772291368 steps=  506 RMS= 0.97860E-03 Markov E=    -405.6717440     t=   625406.1
Qu     152700 E=     -390.8568225032 steps=  808 RMS= 0.65493E-03 Markov E=    -405.6717440     t=   625408.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     152701 E=     -405.6887191264 steps=  767 RMS= 0.70846E-03 Markov E=    -405.6717440     t=   625411.5
Qu     152702 E=     -405.6717133208 steps=  407 RMS= 0.79607E-03 Markov E=    -405.6887191     t=   625412.6
Qu     152703 E=     -398.1883852382 steps=  712 RMS= 0.89493E-03 Markov E=    -405.6717133     t=   625415.0
Qu     152704 E=     -398.3034716978 steps=  801 RMS= 0.95079E-03 Markov E=    -405.6717133     t=   625417.8
Qu     152705 E=     -398.2173612749 steps=  725 RMS= 0.79198E-03 Markov E=    -405.6717133     t=   625420.3
Qu     152706 E=     -398.1887869177 steps=  615 RMS= 0.85324E-03 Markov E=    -405.6717133     t=   625422.3
Qu     152707 E=     -388.5982589056 steps=  984 RMS= 0.79711E-03 Markov E=    -405.6717133     t=   625425.9
Qu     152708 E=     -405.6717072888 steps=  539 RMS= 0.96561E-03 Markov E=    -405.6717133     t=   625427.6
Qu     152709 E=     -398.1887795574 steps=  606 RMS= 0.80640E-03 Markov E=    -405.6717073     t=   625429.6
Qu     152710 E=     -398.1887874120 steps=  547 RMS= 0.81829E-03 Markov E=    -405.6717073     t=   625431.3
Qu     152711 E=     -402.5425549917 steps=  593 RMS= 0.97424E-03 Markov E=    -405.6717073     t=   625433.2
Qu     152712 E=     -388.3852544775 steps=  851 RMS= 0.76591E-03 Markov E=    -405.6717073     t=   625436.3
Qu     152713 E=     -398.1888077505 steps=  459 RMS= 0.80303E-03 Markov E=    -405.6717073     t=   625437.7
Qu     152714 E=     -392.6600020870 steps=  687 RMS= 0.81424E-03 Markov E=    -405.6717073     t=   625440.0
Qu     152715 E=     -405.6717071116 steps=  421 RMS= 0.97860E-03 Markov E=    -405.6717073     t=   625441.2
Qu     152716 E=     -405.6717299899 steps=  345 RMS= 0.87366E-03 Markov E=    -405.6717071     t=   625442.1
WARNING - Quench  152717  did not converge
Qu     152717 E=   605384.1670494317 steps=10000 RMS= 0.44356     Markov E=    -405.6717300     t=   625487.8
Qu     152718 E=     -395.9971011310 steps=  382 RMS= 0.94743E-03 Markov E=    -405.6717300     t=   625488.8
Qu     152719 E=     -397.8421004614 steps=  506 RMS= 0.85690E-03 Markov E=    -405.6717300     t=   625490.4
Qu     152720 E=     -405.6717232193 steps=  403 RMS= 0.95004E-03 Markov E=    -405.6717300     t=   625491.5
Qu     152721 E=     -405.6717320501 steps=  332 RMS= 0.83062E-03 Markov E=    -405.6717232     t=   625492.3
Qu     152722 E=     -398.1887904257 steps=  686 RMS= 0.75517E-03 Markov E=    -405.6717321     t=   625494.7
Qu     152723 E=     -405.6717133973 steps=  374 RMS= 0.91550E-03 Markov E=    -405.6717321     t=   625495.6
Qu     152724 E=     -405.6716900542 steps=  339 RMS= 0.90869E-03 Markov E=    -405.6717134     t=   625496.5
WARNING - Quench  152725  did not converge
Qu     152725 E=  1740584.1106172270 steps=10000 RMS=  2.1676     Markov E=    -405.6716901     t=   625541.2
Qu     152726 E=     -405.6717313173 steps=  324 RMS= 0.98854E-03 Markov E=    -405.6716901     t=   625542.0
Qu     152727 E=     -382.0729291362 steps=  518 RMS= 0.95823E-03 Markov E=    -405.6717313     t=   625543.5
Qu     152728 E=     -398.1887897701 steps=  371 RMS= 0.90958E-03 Markov E=    -405.6717313     t=   625544.5
Qu     152729 E=     -395.9971281579 steps=  418 RMS= 0.77024E-03 Markov E=    -405.6717313     t=   625545.7
Qu     152730 E=     -398.1527581331 steps=  456 RMS= 0.58466E-03 Markov E=    -405.6717313     t=   625547.0
Qu     152731 E=     -398.2182482490 steps=  655 RMS= 0.95465E-03 Markov E=    -405.6717313     t=   625549.2
Qu     152732 E=     -405.6717326421 steps=  342 RMS= 0.77477E-03 Markov E=    -405.6717313     t=   625550.1
Qu     152733 E=     -398.1888547004 steps=  660 RMS= 0.99236E-03 Markov E=    -405.6717326     t=   625552.3
Qu     152734 E=     -405.6717364760 steps=  391 RMS= 0.66803E-03 Markov E=    -405.6717326     t=   625553.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152735  did not converge
Qu     152735 E=   148938.2195823512 steps= 2946 RMS= 0.56479E-02 Markov E=    -405.6717365     t=   625566.5
Qu     152736 E=     -394.3578695978 steps=  794 RMS= 0.98138E-03 Markov E=    -405.6717365     t=   625569.3
Qu     152737 E=     -395.3875288622 steps=  450 RMS= 0.92312E-03 Markov E=    -405.6717365     t=   625570.6
Qu     152738 E=     -405.6717359137 steps=  810 RMS= 0.96430E-03 Markov E=    -405.6717365     t=   625573.5
Qu     152739 E=     -397.8421059558 steps=  474 RMS= 0.98147E-03 Markov E=    -405.6717359     t=   625574.9
Qu     152740 E=     -397.6852835798 steps=  389 RMS= 0.79957E-03 Markov E=    -405.6717359     t=   625576.0
Qu     152741 E=     -383.4895661791 steps=  657 RMS= 0.68327E-03 Markov E=    -405.6717359     t=   625578.1
Qu     152742 E=     -398.1888354742 steps=  688 RMS= 0.95316E-03 Markov E=    -405.6717359     t=   625580.4
Qu     152743 E=     -398.1887720212 steps=  671 RMS= 0.94074E-03 Markov E=    -405.6717359     t=   625582.7
Qu     152744 E=     -385.5635242807 steps=  566 RMS= 0.91026E-03 Markov E=    -405.6717359     t=   625584.5
Qu     152745 E=     -395.9971503879 steps=  369 RMS= 0.98457E-03 Markov E=    -405.6717359     t=   625585.5
Qu     152746 E=     -392.0710644984 steps=  664 RMS= 0.98197E-03 Markov E=    -405.6717359     t=   625587.7
Qu     152747 E=     -404.8121397562 steps=  396 RMS= 0.93929E-03 Markov E=    -405.6717359     t=   625588.8
Qu     152748 E=     -395.2678734245 steps=  627 RMS= 0.93123E-03 Markov E=    -405.6717359     t=   625590.9
Qu     152749 E=     2924.2578028276 steps=  658 RMS= 0.77861E-03 Markov E=    -405.6717359     t=   625593.0
Qu     152750 E=     -393.3492379292 steps=  584 RMS= 0.91375E-03 Markov E=    -405.6717359     t=   625594.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     152751 E=     -398.2147138550 steps=  776 RMS= 0.85086E-03 Markov E=    -405.6717359     t=   625597.6
Qu     152752 E=     -405.6717118389 steps=  291 RMS= 0.88096E-03 Markov E=    -405.6717359     t=   625598.3
Qu     152753 E=     -387.7026045445 steps=  701 RMS= 0.94152E-03 Markov E=    -405.6717118     t=   625600.8
Qu     152754 E=     -395.9971475663 steps=  346 RMS= 0.71362E-03 Markov E=    -405.6717118     t=   625601.7
Qu     152755 E=     -405.6717451663 steps=  325 RMS= 0.96842E-03 Markov E=    -405.6717118     t=   625602.5
Qu     152756 E=     -405.6717265347 steps=  312 RMS= 0.98340E-03 Markov E=    -405.6717452     t=   625603.3
Qu     152757 E=     -387.9537136712 steps=  774 RMS= 0.99047E-03 Markov E=    -405.6717265     t=   625606.0
Qu     152758 E=     -405.6717274414 steps=  344 RMS= 0.87827E-03 Markov E=    -405.6717265     t=   625606.9
Qu     152759 E=     -405.6717581858 steps=  587 RMS= 0.91833E-03 Markov E=    -405.6717274     t=   625608.8
Qu     152760 E=     -397.8420818211 steps=  442 RMS= 0.90640E-03 Markov E=    -405.6717582     t=   625610.1
Qu     152761 E=     -405.6717322507 steps=  372 RMS= 0.91566E-03 Markov E=    -405.6717582     t=   625611.1
Qu     152762 E=     -395.9971195098 steps=  429 RMS= 0.80705E-03 Markov E=    -405.6717323     t=   625612.3
Qu     152763 E=     -392.0709612960 steps=  700 RMS= 0.99176E-03 Markov E=    -405.6717323     t=   625614.6
Qu     152764 E=     -405.6716918275 steps=  328 RMS= 0.85127E-03 Markov E=    -405.6717323     t=   625615.5
Qu     152765 E=     -400.9139527619 steps=  487 RMS= 0.96888E-03 Markov E=    -405.6716918     t=   625616.9
Qu     152766 E=     -378.7766967421 steps=  597 RMS= 0.96588E-03 Markov E=    -405.6716918     t=   625618.8
Qu     152767 E=     -405.6717432526 steps=  383 RMS= 0.94017E-03 Markov E=    -405.6716918     t=   625619.8
Qu     152768 E=     -399.3116691999 steps=  459 RMS= 0.90529E-03 Markov E=    -405.6717433     t=   625621.2
Qu     152769 E=     -392.0717001325 steps=  891 RMS= 0.95609E-03 Markov E=    -405.6717433     t=   625624.3
Qu     152770 E=     -386.6091876208 steps=  710 RMS= 0.95546E-03 Markov E=    -405.6717433     t=   625626.8
Qu     152771 E=     -394.7626165712 steps=  783 RMS= 0.97036E-03 Markov E=    -405.6717433     t=   625629.5
Qu     152772 E=     -405.6717492405 steps=  390 RMS= 0.51208E-03 Markov E=    -405.6717433     t=   625630.5
Qu     152773 E=     -405.6717429906 steps=  443 RMS= 0.90297E-03 Markov E=    -405.6717492     t=   625631.8
Qu     152774 E=     -385.7834168081 steps=  956 RMS= 0.71608E-03 Markov E=    -405.6717430     t=   625635.2
Qu     152775 E=     2966.3894372555 steps=  511 RMS= 0.95012E-03 Markov E=    -405.6717430     t=   625636.8
Qu     152776 E=     -383.1861268724 steps=  428 RMS= 0.97604E-03 Markov E=    -405.6717430     t=   625638.0
Qu     152777 E=     -376.5706533954 steps=  749 RMS= 0.75148E-03 Markov E=    -405.6717430     t=   625640.5
Qu     152778 E=     -395.9971235586 steps=  363 RMS= 0.84948E-03 Markov E=    -405.6717430     t=   625641.5
Qu     152779 E=     -395.0797350157 steps=  474 RMS= 0.78604E-03 Markov E=    -405.6717430     t=   625642.9
Qu     152780 E=     -405.6717485793 steps=  447 RMS= 0.98298E-03 Markov E=    -405.6717430     t=   625644.2
Qu     152781 E=     -406.2292732830 steps=  371 RMS= 0.93439E-03 Markov E=    -405.6717486     t=   625645.1
Qu     152782 E=     -396.4244921242 steps=  491 RMS= 0.89311E-03 Markov E=    -406.2292733     t=   625646.6
Qu     152783 E=     -389.2442897025 steps=  694 RMS= 0.93500E-03 Markov E=    -406.2292733     t=   625648.9
Qu     152784 E=     -400.0491802367 steps=  440 RMS= 0.99620E-03 Markov E=    -406.2292733     t=   625650.2
Qu     152785 E=     -401.0604083489 steps=  459 RMS= 0.99848E-03 Markov E=    -406.2292733     t=   625651.5
Qu     152786 E=     -406.2292999624 steps=  359 RMS= 0.94887E-03 Markov E=    -406.2292733     t=   625652.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152787  did not converge
Qu     152787 E=     -393.1218765006 steps=  994 RMS= 0.80411E-02 Markov E=    -406.2293000     t=   625656.3
Qu     152788 E=     -406.2292875420 steps=  359 RMS= 0.90909E-03 Markov E=    -406.2293000     t=   625657.2
Qu     152789 E=     3320.6517595409 steps=  872 RMS= 0.56135E-03 Markov E=    -406.2292875     t=   625660.4
Qu     152790 E=     -406.2292890214 steps=  374 RMS= 0.82070E-03 Markov E=    -406.2292875     t=   625661.4
Qu     152791 E=     -396.4245457809 steps=  517 RMS= 0.91639E-03 Markov E=    -406.2292890     t=   625663.0
Qu     152792 E=     -406.2292818248 steps=  331 RMS= 0.96520E-03 Markov E=    -406.2292890     t=   625663.8
Qu     152793 E=     -396.8147166937 steps=  818 RMS= 0.76086E-03 Markov E=    -406.2292818     t=   625666.8
Qu     152794 E=     -406.2292923585 steps=  378 RMS= 0.87272E-03 Markov E=    -406.2292818     t=   625667.8
Qu     152795 E=     -401.0604245612 steps=  549 RMS= 0.84670E-03 Markov E=    -406.2292924     t=   625669.5
Qu     152796 E=     -389.5834057370 steps=  396 RMS= 0.88116E-03 Markov E=    -406.2292924     t=   625670.6
Qu     152797 E=     -406.2292850596 steps=  357 RMS= 0.74584E-03 Markov E=    -406.2292924     t=   625671.6
Qu     152798 E=     -396.4244900934 steps=  668 RMS= 0.59505E-03 Markov E=    -406.2292851     t=   625673.8
Qu     152799 E=     -391.8874172339 steps=  509 RMS= 0.88371E-03 Markov E=    -406.2292851     t=   625675.4
Qu     152800 E=     -394.9093183933 steps=  485 RMS= 0.87083E-03 Markov E=    -406.2292851     t=   625676.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     152801 E=     -391.9732746515 steps=  667 RMS= 0.87373E-03 Markov E=    -406.2292851     t=   625679.1
Qu     152802 E=     -406.2293237164 steps=  464 RMS= 0.84762E-03 Markov E=    -406.2292851     t=   625680.4
Qu     152803 E=     -406.2292718842 steps=  399 RMS= 0.71918E-03 Markov E=    -406.2293237     t=   625681.5
Qu     152804 E=     -394.5862929042 steps=  536 RMS= 0.77610E-03 Markov E=    -406.2292719     t=   625683.1
Qu     152805 E=     -406.2292795152 steps=  379 RMS= 0.88687E-03 Markov E=    -406.2292719     t=   625684.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152806  did not converge
Qu     152806 E=   407371.1410039096 steps= 7075 RMS= 0.44538E-02 Markov E=    -406.2292795     t=   625716.1
Qu     152807 E=     -401.0604240228 steps=  460 RMS= 0.89959E-03 Markov E=    -406.2292795     t=   625717.5
Qu     152808 E=     -396.4245504725 steps=  501 RMS= 0.92161E-03 Markov E=    -406.2292795     t=   625719.0
Qu     152809 E=     2927.3221247070 steps=  765 RMS= 0.76721E-03 Markov E=    -406.2292795     t=   625721.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152810  did not converge
Qu     152810 E=  1015629.9516394570 steps= 9505 RMS= 0.38364E-01 Markov E=    -406.2292795     t=   625763.1
Qu     152811 E=     -396.4242539321 steps=  774 RMS= 0.92484E-03 Markov E=    -406.2292795     t=   625765.7
Qu     152812 E=     -389.3228093537 steps=  722 RMS= 0.99027E-03 Markov E=    -406.2292795     t=   625768.2
Qu     152813 E=     -401.0604096650 steps=  462 RMS= 0.69476E-03 Markov E=    -406.2292795     t=   625769.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152814  did not converge
Qu     152814 E=   418576.4795286182 steps= 5853 RMS= 0.56877E-02 Markov E=    -406.2292795     t=   625795.9
Qu     152815 E=     -401.0604014596 steps=  554 RMS= 0.94760E-03 Markov E=    -406.2292795     t=   625797.6
Qu     152816 E=     -401.0604114541 steps=  428 RMS= 0.73437E-03 Markov E=    -406.2292795     t=   625798.8
Qu     152817 E=     -397.1904304546 steps=  668 RMS= 0.94681E-03 Markov E=    -406.2292795     t=   625801.1
Qu     152818 E=     -391.1383089820 steps=  410 RMS= 0.94946E-03 Markov E=    -406.2292795     t=   625802.3
Qu     152819 E=     -406.2292831087 steps=  408 RMS= 0.83392E-03 Markov E=    -406.2292795     t=   625803.4
Qu     152820 E=     -388.7500131370 steps=  734 RMS= 0.99666E-03 Markov E=    -406.2292831     t=   625805.9
Qu     152821 E=     -383.3085233739 steps=  864 RMS= 0.67224E-03 Markov E=    -406.2292831     t=   625809.0
Qu     152822 E=     -401.0604235523 steps=  474 RMS= 0.98475E-03 Markov E=    -406.2292831     t=   625810.4
Qu     152823 E=     -401.0603630737 steps=  445 RMS= 0.95879E-03 Markov E=    -406.2292831     t=   625811.7
Qu     152824 E=     -405.6789482843 steps=  558 RMS= 0.95251E-03 Markov E=    -406.2292831     t=   625813.5
Qu     152825 E=     -385.5332932501 steps=  870 RMS= 0.96054E-03 Markov E=    -405.6789483     t=   625816.7
Qu     152826 E=     -405.6789392790 steps=  591 RMS= 0.94116E-03 Markov E=    -405.6789483     t=   625818.6
Qu     152827 E=     -409.7952102032 steps=  457 RMS= 0.94336E-03 Markov E=    -405.6789393     t=   625819.9
Qu     152828 E=     -405.6789632522 steps=  436 RMS= 0.93257E-03 Markov E=    -409.7952102     t=   625821.2
Qu     152829 E=     -405.6801245671 steps=  703 RMS= 0.92123E-03 Markov E=    -409.7952102     t=   625823.6
Qu     152830 E=     -409.8002922617 steps=  410 RMS= 0.98375E-03 Markov E=    -409.7952102     t=   625824.7
Qu     152831 E=     -385.5047075765 steps=  948 RMS= 0.82722E-03 Markov E=    -409.8002923     t=   625828.0
Qu     152832 E=     -387.4893924566 steps=  520 RMS= 0.91335E-03 Markov E=    -409.8002923     t=   625829.6
Qu     152833 E=     -406.4438513802 steps=  372 RMS= 0.98305E-03 Markov E=    -409.8002923     t=   625830.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152834  did not converge
Qu     152834 E=   407365.0735235365 steps= 4972 RMS= 0.17694E-02 Markov E=    -409.8002923     t=   625852.8
Qu     152835 E=     -409.8002744762 steps=  294 RMS= 0.96747E-03 Markov E=    -409.8002923     t=   625853.5
Qu     152836 E=     -405.6816782005 steps=  665 RMS= 0.84524E-03 Markov E=    -409.8002745     t=   625855.7
Qu     152837 E=     -400.1980067032 steps=  421 RMS= 0.88910E-03 Markov E=    -409.8002745     t=   625856.9
Qu     152838 E=     2104.6665373158 steps=  814 RMS= 0.92527E-03 Markov E=    -409.8002745     t=   625860.4
Qu     152839 E=     -383.9647991533 steps=  556 RMS= 0.82297E-03 Markov E=    -409.8002745     t=   625862.4
Qu     152840 E=     -395.4277468109 steps=  647 RMS= 0.84865E-03 Markov E=    -409.8002745     t=   625865.0
Qu     152841 E=     -409.8002908367 steps=  347 RMS= 0.88271E-03 Markov E=    -409.8002745     t=   625866.0
Qu     152842 E=     -398.2345130685 steps=  439 RMS= 0.87795E-03 Markov E=    -409.8002908     t=   625867.4
Qu     152843 E=     -409.8002733696 steps=  306 RMS= 0.87848E-03 Markov E=    -409.8002908     t=   625868.2
Qu     152844 E=     -398.2345065897 steps=  377 RMS= 0.93439E-03 Markov E=    -409.8002734     t=   625869.3
Qu     152845 E=     -390.1444309443 steps=  492 RMS= 0.85698E-03 Markov E=    -409.8002734     t=   625871.0
Qu     152846 E=     -405.6789167784 steps=  712 RMS= 0.83287E-03 Markov E=    -409.8002734     t=   625873.9
Qu     152847 E=     -405.6789591602 steps=  572 RMS= 0.92150E-03 Markov E=    -405.6789168     t=   625876.0
Qu     152848 E=     -393.2085192870 steps=  496 RMS= 0.87992E-03 Markov E=    -405.6789592     t=   625877.7
Qu     152849 E=     -401.8144167822 steps=  511 RMS= 0.77949E-03 Markov E=    -405.6789592     t=   625879.5
Qu     152850 E=     -405.7144637764 steps=  649 RMS= 0.99531E-03 Markov E=    -405.6789592     t=   625882.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     152851 E=     -393.1598142511 steps=  733 RMS= 0.95296E-03 Markov E=    -405.7144638     t=   625885.2
Qu     152852 E=     -405.0620294630 steps=  386 RMS= 0.99444E-03 Markov E=    -405.7144638     t=   625886.3
Qu     152853 E=     -397.7321443385 steps=  396 RMS= 0.97259E-03 Markov E=    -405.7144638     t=   625887.6
Qu     152854 E=     -392.2504140977 steps=  480 RMS= 0.98458E-03 Markov E=    -405.7144638     t=   625889.2
Qu     152855 E=     -408.6824197571 steps=  476 RMS= 0.96321E-03 Markov E=    -405.7144638     t=   625890.8
Qu     152856 E=     -405.7144744099 steps=  435 RMS= 0.79361E-03 Markov E=    -408.6824198     t=   625892.2
Qu     152857 E=     -388.5169128638 steps=  684 RMS= 0.99251E-03 Markov E=    -405.7144744     t=   625894.9
Qu     152858 E=     -405.7749123339 steps=  379 RMS= 0.83276E-03 Markov E=    -405.7144744     t=   625896.0
Qu     152859 E=     -405.7749608898 steps=  410 RMS= 0.89870E-03 Markov E=    -405.7749123     t=   625897.3
Qu     152860 E=   147609.4966819817 steps= 3966 RMS= 0.77223E-03 Markov E=    -405.7749609     t=   625918.5
Qu     152861 E=     -405.7749372630 steps=  437 RMS= 0.87660E-03 Markov E=    -405.7749609     t=   625919.9
Qu     152862 E=     -405.7749693073 steps=  346 RMS= 0.88429E-03 Markov E=    -405.7749373     t=   625920.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152863  did not converge
Qu     152863 E=   557886.1279675347 steps= 3379 RMS= 0.71506E-02 Markov E=    -405.7749693     t=   625939.3
Qu     152864 E=     -405.7749392937 steps=  479 RMS= 0.93770E-03 Markov E=    -405.7749693     t=   625940.9
Qu     152865 E=     -389.7287694746 steps=  682 RMS= 0.92265E-03 Markov E=    -405.7749393     t=   625943.6
Qu     152866 E=     -401.3730987957 steps=  611 RMS= 0.79073E-03 Markov E=    -405.7749393     t=   625945.9
Qu     152867 E=     -405.7749636030 steps=  646 RMS= 0.98035E-03 Markov E=    -405.7749393     t=   625948.5
Qu     152868 E=     -405.7749236363 steps=  448 RMS= 0.94413E-03 Markov E=    -405.7749636     t=   625950.0
Qu     152869 E=     -405.7749609394 steps=  365 RMS= 0.79841E-03 Markov E=    -405.7749236     t=   625951.1
Qu     152870 E=     -405.7749278286 steps=  446 RMS= 0.81556E-03 Markov E=    -405.7749609     t=   625952.6
Qu     152871 E=     -390.9618487121 steps=  579 RMS= 0.89881E-03 Markov E=    -405.7749278     t=   625954.7
Qu     152872 E=     -405.7749573438 steps=  330 RMS= 0.86259E-03 Markov E=    -405.7749278     t=   625955.7
Qu     152873 E=     -405.7299030101 steps=  818 RMS= 0.91595E-03 Markov E=    -405.7749573     t=   625959.0
Qu     152874 E=     -400.0863208422 steps=  444 RMS= 0.95113E-03 Markov E=    -405.7299030     t=   625960.5
Qu     152875 E=     -402.8998700717 steps=  420 RMS= 0.90744E-03 Markov E=    -405.7299030     t=   625961.8
Qu     152876 E=     -405.7749638357 steps=  438 RMS= 0.92763E-03 Markov E=    -405.7299030     t=   625963.2
Qu     152877 E=     -408.6422611929 steps=  686 RMS= 0.88834E-03 Markov E=    -405.7749638     t=   625966.0
Qu     152878 E=     -405.7749217669 steps=  395 RMS= 0.79079E-03 Markov E=    -408.6422612     t=   625967.2
Qu     152879 E=     -405.7749029308 steps=  384 RMS= 0.86014E-03 Markov E=    -408.6422612     t=   625968.3
Qu     152880 E=     -384.8964439532 steps=  491 RMS= 0.90041E-03 Markov E=    -408.6422612     t=   625970.0
Qu     152881 E=     -398.4464803546 steps=  425 RMS= 0.98649E-03 Markov E=    -408.6422612     t=   625971.4
Qu     152882 E=     -408.6422407600 steps=  397 RMS= 0.94848E-03 Markov E=    -408.6422612     t=   625972.6
Qu     152883 E=     -405.7402470042 steps=  726 RMS= 0.99665E-03 Markov E=    -408.6422408     t=   625975.5
Qu     152884 E=     -399.1349950952 steps=  595 RMS= 0.97762E-03 Markov E=    -408.6422408     t=   625977.7
Qu     152885 E=     -397.7483074509 steps=  500 RMS= 0.96755E-03 Markov E=    -408.6422408     t=   625979.5
Qu     152886 E=     -408.6422359214 steps=  337 RMS= 0.98210E-03 Markov E=    -408.6422408     t=   625980.4
Qu     152887 E=     -408.6422558540 steps=  470 RMS= 0.86502E-03 Markov E=    -408.6422359     t=   625982.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152888  did not converge
Qu     152888 E=     -393.0186321115 steps=  994 RMS= 0.86109E-02 Markov E=    -408.6422559     t=   625986.5
Qu     152889 E=     -383.9770097963 steps=  612 RMS= 0.98968E-03 Markov E=    -408.6422559     t=   625988.8
WARNING - Quench  152890  did not converge
Qu     152890 E=   919930.0195231186 steps=10000 RMS= 0.14613     Markov E=    -408.6422559     t=   626042.3
Qu     152891 E=     -405.7402082375 steps=  652 RMS= 0.78418E-03 Markov E=    -408.6422559     t=   626044.9
Qu     152892 E=     -405.7402562445 steps=  597 RMS= 0.99381E-03 Markov E=    -408.6422559     t=   626047.1
Qu     152893 E=     -384.2745149764 steps=  461 RMS= 0.97619E-03 Markov E=    -408.6422559     t=   626048.7
Qu     152894 E=     -408.6422429990 steps=  340 RMS= 0.95711E-03 Markov E=    -408.6422559     t=   626049.6
Qu     152895 E=     -385.8610672947 steps=  859 RMS= 0.68344E-03 Markov E=    -408.6422430     t=   626053.2
Qu     152896 E=     -407.9475796258 steps=  569 RMS= 0.93027E-03 Markov E=    -408.6422430     t=   626055.3
Qu     152897 E=     -403.0774521534 steps=  456 RMS= 0.60684E-03 Markov E=    -407.9475796     t=   626056.8
Qu     152898 E=     -403.0774311738 steps=  408 RMS= 0.93311E-03 Markov E=    -407.9475796     t=   626058.0
Qu     152899 E=     -403.0774674508 steps=  455 RMS= 0.90019E-03 Markov E=    -407.9475796     t=   626059.5
Qu     152900 E=     -403.0774219398 steps=  488 RMS= 0.99102E-03 Markov E=    -407.9475796     t=   626061.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     152901 E=     -386.6260620192 steps=  771 RMS= 0.84469E-03 Markov E=    -407.9475796     t=   626064.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152902  did not converge
Qu     152902 E=   550046.4693978577 steps= 8495 RMS= 0.14223E-01 Markov E=    -407.9475796     t=   626109.8
Qu     152903 E=     -403.0774498263 steps=  462 RMS= 0.97109E-03 Markov E=    -407.9475796     t=   626111.4
Qu     152904 E=     -397.6587103176 steps=  442 RMS= 0.97297E-03 Markov E=    -407.9475796     t=   626112.8
Qu     152905 E=     -403.0774057042 steps=  472 RMS= 0.96167E-03 Markov E=    -407.9475796     t=   626114.4
Qu     152906 E=     -395.3381064626 steps=  573 RMS= 0.99436E-03 Markov E=    -403.0774057     t=   626116.5
WARNING - Quench  152907  did not converge
Qu     152907 E=  1063735.3336597540 steps=10000 RMS= 0.26281     Markov E=    -403.0774057     t=   626170.5
Qu     152908 E=     -403.0774596247 steps=  375 RMS= 0.98653E-03 Markov E=    -403.0774057     t=   626171.6
Qu     152909 E=     -407.9475824737 steps=  546 RMS= 0.97091E-03 Markov E=    -403.0774596     t=   626173.6
Qu     152910 E=     -407.9475706478 steps=  327 RMS= 0.88656E-03 Markov E=    -407.9475825     t=   626174.5
Qu     152911 E=     -403.0774590793 steps=  489 RMS= 0.95179E-03 Markov E=    -407.9475706     t=   626176.2
Qu     152912 E=     -407.9475583319 steps=  362 RMS= 0.79580E-03 Markov E=    -407.9475706     t=   626177.2
Qu     152913 E=     -402.7086628725 steps=  587 RMS= 0.93937E-03 Markov E=    -407.9475583     t=   626179.4
Qu     152914 E=     -385.8005573378 steps=  522 RMS= 0.98340E-03 Markov E=    -407.9475583     t=   626181.3
Qu     152915 E=     -403.0774636015 steps=  465 RMS= 0.80461E-03 Markov E=    -407.9475583     t=   626182.8
Qu     152916 E=     2975.7603046641 steps=  917 RMS= 0.99078E-03 Markov E=    -407.9475583     t=   626186.8
Qu     152917 E=     -407.9475683816 steps=  337 RMS= 0.81124E-03 Markov E=    -407.9475583     t=   626187.7
Qu     152918 E=     -407.9475628249 steps=  346 RMS= 0.98596E-03 Markov E=    -407.9475684     t=   626188.7
Qu     152919 E=     -407.9496454212 steps=  884 RMS= 0.88439E-03 Markov E=    -407.9475628     t=   626192.5
Qu     152920 E=     -393.7512400134 steps=  802 RMS= 0.79812E-03 Markov E=    -407.9496454     t=   626195.8
Qu     152921 E=     -407.9475957336 steps=  443 RMS= 0.95459E-03 Markov E=    -407.9496454     t=   626197.2
Qu     152922 E=     -407.9475818573 steps=  540 RMS= 0.79319E-03 Markov E=    -407.9475957     t=   626199.2
Qu     152923 E=     -397.4398779260 steps=  602 RMS= 0.82688E-03 Markov E=    -407.9475819     t=   626201.4
Qu     152924 E=     -403.0774629408 steps=  404 RMS= 0.83156E-03 Markov E=    -407.9475819     t=   626202.7
Qu     152925 E=     -409.9913378511 steps=  342 RMS= 0.89625E-03 Markov E=    -407.9475819     t=   626203.6
Qu     152926 E=     -398.2020074554 steps=  446 RMS= 0.88431E-03 Markov E=    -409.9913379     t=   626205.1
Qu     152927 E=     -391.5688691672 steps=  598 RMS= 0.80861E-03 Markov E=    -409.9913379     t=   626207.3
Qu     152928 E=     -405.1394674015 steps=  396 RMS= 0.97961E-03 Markov E=    -409.9913379     t=   626208.5
Qu     152929 E=     -399.4282049585 steps=  401 RMS= 0.92062E-03 Markov E=    -409.9913379     t=   626209.7
Qu     152930 E=     -401.9733208777 steps=  776 RMS= 0.96872E-03 Markov E=    -409.9913379     t=   626212.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152931  did not converge
Qu     152931 E=   418582.6404059310 steps= 6384 RMS= 0.92523E-02 Markov E=    -409.9913379     t=   626247.7
Qu     152932 E=     -394.8032439982 steps=  447 RMS= 0.70546E-03 Markov E=    -409.9913379     t=   626249.1
Qu     152933 E=     -409.9913326753 steps=  388 RMS= 0.99061E-03 Markov E=    -409.9913379     t=   626250.3
Qu     152934 E=     -405.1395164870 steps=  424 RMS= 0.98699E-03 Markov E=    -409.9913327     t=   626251.6
Qu     152935 E=     -409.9913419514 steps=  356 RMS= 0.83428E-03 Markov E=    -409.9913327     t=   626252.6
Qu     152936 E=     -399.9031209672 steps=  530 RMS= 0.99587E-03 Markov E=    -409.9913420     t=   626254.5
Qu     152937 E=     -405.4125845402 steps=  629 RMS= 0.82065E-03 Markov E=    -409.9913420     t=   626256.9
Qu     152938 E=     -405.4070871318 steps=  491 RMS= 0.87365E-03 Markov E=    -409.9913420     t=   626258.6
Qu     152939 E=     -409.9913101295 steps=  401 RMS= 0.98504E-03 Markov E=    -409.9913420     t=   626259.8
Qu     152940 E=     -409.9913379396 steps=  338 RMS= 0.83695E-03 Markov E=    -409.9913101     t=   626260.7
Qu     152941 E=     -409.9913218070 steps=  371 RMS= 0.69403E-03 Markov E=    -409.9913379     t=   626261.8
Qu     152942 E=     -405.1395020019 steps=  488 RMS= 0.94338E-03 Markov E=    -409.9913218     t=   626263.5
Qu     152943 E=     -409.9913098418 steps=  350 RMS= 0.99184E-03 Markov E=    -409.9913218     t=   626264.5
Qu     152944 E=     -409.9913281965 steps=  429 RMS= 0.93208E-03 Markov E=    -409.9913098     t=   626265.8
Qu     152945 E=     -398.1856936161 steps=  416 RMS= 0.83425E-03 Markov E=    -409.9913282     t=   626267.1
Qu     152946 E=     3278.8285184945 steps=  963 RMS= 0.95036E-03 Markov E=    -409.9913282     t=   626271.2
Qu     152947 E=     -409.9913434913 steps=  322 RMS= 0.90146E-03 Markov E=    -409.9913282     t=   626272.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152948  did not converge
Qu     152948 E=  4181127.3365841600 steps= 3230 RMS= 0.19999     Markov E=    -409.9913435     t=   626289.2
Qu     152949 E=     -409.9913470950 steps=  350 RMS= 0.95359E-03 Markov E=    -409.9913435     t=   626290.2
Qu     152950 E=     -409.9913150697 steps=  306 RMS= 0.97227E-03 Markov E=    -409.9913471     t=   626291.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     152951 E=     -398.1876253173 steps=  496 RMS= 0.73381E-03 Markov E=    -409.9913151     t=   626292.7
Qu     152952 E=     -399.4809657972 steps=  450 RMS= 0.88819E-03 Markov E=    -409.9913151     t=   626294.2
Qu     152953 E=     -405.1439314160 steps=  547 RMS= 0.89242E-03 Markov E=    -409.9913151     t=   626296.1
Qu     152954 E=     -394.5554558944 steps=  495 RMS= 0.89482E-03 Markov E=    -409.9913151     t=   626297.8
Qu     152955 E=     -380.9065617442 steps=  619 RMS= 0.89936E-03 Markov E=    -409.9913151     t=   626300.2
Qu     152956 E=     -379.2907728842 steps=  653 RMS= 0.98878E-03 Markov E=    -409.9913151     t=   626302.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152957  did not converge
Qu     152957 E=   943097.6224158420 steps=  296 RMS=  795.89     Markov E=    -409.9913151     t=   626304.4
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     152958 E=     -405.1468588673 steps=  613 RMS= 0.68818E-03 Markov E=    -409.9913151     t=   626306.7
Qu     152959 E=     -398.1856920410 steps=  543 RMS= 0.98629E-03 Markov E=    -409.9913151     t=   626308.7
Qu     152960 E=     -397.9497841290 steps=  393 RMS= 0.93169E-03 Markov E=    -409.9913151     t=   626309.9
Qu     152961 E=     -409.9913364435 steps=  716 RMS= 0.81711E-03 Markov E=    -409.9913151     t=   626312.7
Qu     152962 E=     -409.9913432042 steps=  511 RMS= 0.93490E-03 Markov E=    -409.9913364     t=   626314.5
Qu     152963 E=     -408.6422618127 steps=  514 RMS= 0.93385E-03 Markov E=    -409.9913432     t=   626316.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152964  did not converge
Qu     152964 E=   407364.9121427136 steps= 6031 RMS= 0.63320E-02 Markov E=    -409.9913432     t=   626349.0
Qu     152965 E=     -398.9423255099 steps=  591 RMS= 0.97747E-03 Markov E=    -409.9913432     t=   626351.2
Qu     152966 E=     -409.9913364336 steps=  310 RMS= 0.93102E-03 Markov E=    -409.9913432     t=   626352.1
Qu     152967 E=     -393.4312176821 steps=  440 RMS= 0.99150E-03 Markov E=    -409.9913364     t=   626353.5
Qu     152968 E=     -409.9913556228 steps=  430 RMS= 0.85961E-03 Markov E=    -409.9913364     t=   626354.8
Qu     152969 E=     -409.9913230732 steps=  885 RMS= 0.83823E-03 Markov E=    -409.9913556     t=   626358.7
Qu     152970 E=     -409.9913299755 steps=  392 RMS= 0.95022E-03 Markov E=    -409.9913231     t=   626359.8
Qu     152971 E=     -405.1395183817 steps=  426 RMS= 0.80907E-03 Markov E=    -409.9913300     t=   626361.2
Qu     152972 E=     -401.7453549911 steps=  558 RMS= 0.89269E-03 Markov E=    -409.9913300     t=   626363.3
Qu     152973 E=     4448.4107695886 steps=  885 RMS= 0.79744E-03 Markov E=    -409.9913300     t=   626367.0
Qu     152974 E=     -399.9032884349 steps=  519 RMS= 0.98276E-03 Markov E=    -409.9913300     t=   626368.9
Qu     152975 E=     -392.8869848135 steps=  570 RMS= 0.97877E-03 Markov E=    -409.9913300     t=   626371.0
Qu     152976 E=     -392.8296150178 steps=  722 RMS= 0.90948E-03 Markov E=    -409.9913300     t=   626373.8
Qu     152977 E=     -405.1395139763 steps=  440 RMS= 0.87707E-03 Markov E=    -409.9913300     t=   626375.2
Qu     152978 E=     -409.9913394502 steps=  310 RMS= 0.92492E-03 Markov E=    -409.9913300     t=   626376.1
Qu     152979 E=     -409.9913123424 steps=  368 RMS= 0.88296E-03 Markov E=    -409.9913395     t=   626377.1
Qu     152980 E=     -409.9913490086 steps=  436 RMS= 0.92589E-03 Markov E=    -409.9913123     t=   626378.5
Qu     152981 E=     -405.1395155200 steps=  432 RMS= 0.80038E-03 Markov E=    -409.9913490     t=   626379.9
Qu     152982 E=     -410.0126681234 steps=  707 RMS= 0.72281E-03 Markov E=    -409.9913490     t=   626382.7
Qu     152983 E=     -397.5895697025 steps=  653 RMS= 0.85944E-03 Markov E=    -410.0126681     t=   626385.2
Qu     152984 E=     -393.9407238091 steps=  463 RMS= 0.99201E-03 Markov E=    -410.0126681     t=   626386.8
Qu     152985 E=     -405.1395047408 steps=  524 RMS= 0.93445E-03 Markov E=    -410.0126681     t=   626388.6
Qu     152986 E=     -405.4149752571 steps=  782 RMS= 0.91771E-03 Markov E=    -410.0126681     t=   626391.8
Qu     152987 E=     -409.9913494783 steps=  398 RMS= 0.80687E-03 Markov E=    -410.0126681     t=   626393.0
Qu     152988 E=     -405.4071161769 steps=  446 RMS= 0.78347E-03 Markov E=    -409.9913495     t=   626394.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  152989  did not converge
Qu     152989 E=   557877.5985815665 steps= 6765 RMS= 0.82684E-02 Markov E=    -409.9913495     t=   626431.7
Qu     152990 E=     -405.1394968042 steps=  427 RMS= 0.96281E-03 Markov E=    -409.9913495     t=   626433.0
Qu     152991 E=     -405.4070586917 steps=  476 RMS= 0.96409E-03 Markov E=    -409.9913495     t=   626434.6
Qu     152992 E=     -398.9383981357 steps=  803 RMS= 0.63616E-03 Markov E=    -409.9913495     t=   626438.0
Qu     152993 E=     -409.9913299689 steps=  435 RMS= 0.88998E-03 Markov E=    -409.9913495     t=   626439.4
WARNING - Quench  152994  did not converge
Qu     152994 E=  1526410.6861729060 steps=10000 RMS=  5.4602     Markov E=    -409.9913300     t=   626494.0
Qu     152995 E=     -409.9913342633 steps=  393 RMS= 0.99946E-03 Markov E=    -409.9913300     t=   626495.2
Qu     152996 E=     -401.8179569848 steps=  469 RMS= 0.86013E-03 Markov E=    -409.9913343     t=   626496.8
Qu     152997 E=     -399.6297405469 steps=  491 RMS= 0.91501E-03 Markov E=    -409.9913343     t=   626498.4
Qu     152998 E=     -403.5388667267 steps=  479 RMS= 0.77222E-03 Markov E=    -409.9913343     t=   626500.0
Qu     152999 E=     -409.9913524097 steps=  467 RMS= 0.96808E-03 Markov E=    -409.9913343     t=   626501.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153000  did not converge
Qu     153000 E=  1014866.4550146960 steps= 9253 RMS= 0.22934E-01 Markov E=    -409.9913524     t=   626551.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     153001 E=     -409.9913174349 steps=  352 RMS= 0.95032E-03 Markov E=    -409.9913524     t=   626552.9
Qu     153002 E=     -410.3449286355 steps=  433 RMS= 0.94973E-03 Markov E=    -409.9913174     t=   626554.3
Qu     153003 E=     -393.3441914990 steps=  505 RMS= 0.94822E-03 Markov E=    -410.3449286     t=   626556.1
Qu     153004 E=     -394.6419758920 steps=  692 RMS= 0.78051E-03 Markov E=    -410.3449286     t=   626558.8
Qu     153005 E=     -399.5779316509 steps=  741 RMS= 0.90011E-03 Markov E=    -410.3449286     t=   626561.8
Qu     153006 E=     -405.5216484017 steps=  552 RMS= 0.92036E-03 Markov E=    -410.3449286     t=   626563.8
Qu     153007 E=     -405.4070960662 steps=  420 RMS= 0.94380E-03 Markov E=    -410.3449286     t=   626565.1
Qu     153008 E=     -405.4071266062 steps=  443 RMS= 0.95743E-03 Markov E=    -410.3449286     t=   626566.5
Qu     153009 E=     -409.7689764073 steps=  394 RMS= 0.95843E-03 Markov E=    -410.3449286     t=   626567.7
Qu     153010 E=     -409.7689887070 steps=  357 RMS= 0.83117E-03 Markov E=    -409.7689764     t=   626568.7
Qu     153011 E=     -409.7689626451 steps=  301 RMS= 0.98111E-03 Markov E=    -409.7689887     t=   626569.5
Qu     153012 E=     -386.4476053624 steps=  541 RMS= 0.78257E-03 Markov E=    -409.7689626     t=   626571.5
Qu     153013 E=     -405.5308666047 steps=  492 RMS= 0.91999E-03 Markov E=    -409.7689626     t=   626573.2
Qu     153014 E=     -394.9912167104 steps=  490 RMS= 0.89464E-03 Markov E=    -409.7689626     t=   626574.9
Qu     153015 E=     -398.1488122006 steps=  384 RMS= 0.97950E-03 Markov E=    -409.7689626     t=   626576.0
Qu     153016 E=     -409.7689903130 steps=  406 RMS= 0.94729E-03 Markov E=    -409.7689626     t=   626577.2
Qu     153017 E=     3296.9425799529 steps=  704 RMS= 0.88883E-03 Markov E=    -409.7689903     t=   626580.0
Qu     153018 E=     1187.0924782441 steps=  869 RMS= 0.81118E-03 Markov E=    -409.7689903     t=   626583.7
Qu     153019 E=     -379.9242483142 steps=  671 RMS= 0.86935E-03 Markov E=    -409.7689903     t=   626586.4
Qu     153020 E=     -405.7402329757 steps=  473 RMS= 0.96960E-03 Markov E=    -409.7689903     t=   626587.9
Qu     153021 E=     -396.2633911409 steps=  684 RMS= 0.94718E-03 Markov E=    -409.7689903     t=   626590.7
Qu     153022 E=     -401.3731312436 steps=  593 RMS= 0.75154E-03 Markov E=    -409.7689903     t=   626592.9
Qu     153023 E=     -396.5621841393 steps=  858 RMS= 0.99381E-03 Markov E=    -409.7689903     t=   626596.5
Qu     153024 E=     -405.7402418970 steps=  473 RMS= 0.88262E-03 Markov E=    -409.7689903     t=   626598.1
Qu     153025 E=     -405.7402408723 steps=  562 RMS= 0.98825E-03 Markov E=    -409.7689903     t=   626600.2
Qu     153026 E=     -398.1458810903 steps=  502 RMS= 0.96009E-03 Markov E=    -409.7689903     t=   626601.9
Qu     153027 E=     -386.1469159418 steps=  779 RMS= 0.85861E-03 Markov E=    -409.7689903     t=   626605.1
Qu     153028 E=     -409.7689918010 steps=  385 RMS= 0.93852E-03 Markov E=    -409.7689903     t=   626606.2
Qu     153029 E=     -409.7690980151 steps=  853 RMS= 0.87306E-03 Markov E=    -409.7689918     t=   626609.8
Qu     153030 E=     -405.7402506641 steps=  424 RMS= 0.97554E-03 Markov E=    -409.7690980     t=   626611.2
Qu     153031 E=     -405.7402598931 steps=  486 RMS= 0.94388E-03 Markov E=    -409.7690980     t=   626612.8
WARNING - Quench  153032  did not converge
Qu     153032 E=  4181111.7275828570 steps=10000 RMS=  5.9309     Markov E=    -409.7690980     t=   626667.7
Qu     153033 E=     -405.7402259522 steps=  442 RMS= 0.98532E-03 Markov E=    -409.7690980     t=   626669.1
Qu     153034 E=     -402.3516864932 steps=  450 RMS= 0.97251E-03 Markov E=    -409.7690980     t=   626670.6
Qu     153035 E=     -387.6907047995 steps=  675 RMS= 0.68573E-03 Markov E=    -409.7690980     t=   626673.2
Qu     153036 E=     -398.1419280767 steps=  608 RMS= 0.83623E-03 Markov E=    -409.7690980     t=   626675.5
Qu     153037 E=     -405.7402404504 steps=  391 RMS= 0.76099E-03 Markov E=    -409.7690980     t=   626676.7
Qu     153038 E=     -405.7402007327 steps=  441 RMS= 0.97440E-03 Markov E=    -409.7690980     t=   626678.1
Qu     153039 E=     -393.8695699909 steps=  465 RMS= 0.98368E-03 Markov E=    -409.7690980     t=   626679.7
Qu     153040 E=     -400.7236081971 steps=  643 RMS= 0.99437E-03 Markov E=    -409.7690980     t=   626682.2
Qu     153041 E=     -393.2070838161 steps=  472 RMS= 0.79815E-03 Markov E=    -409.7690980     t=   626683.7
Qu     153042 E=     -401.5611520135 steps=  579 RMS= 0.94071E-03 Markov E=    -409.7690980     t=   626685.9
Qu     153043 E=     -409.7689831254 steps=  346 RMS= 0.93113E-03 Markov E=    -409.7690980     t=   626686.9
Qu     153044 E=     -394.6420567651 steps=  727 RMS= 0.61392E-03 Markov E=    -409.7689831     t=   626689.8
Qu     153045 E=     -409.7690114835 steps=  426 RMS= 0.97745E-03 Markov E=    -409.7689831     t=   626691.1
Qu     153046 E=     -387.2144040887 steps=  590 RMS= 0.95111E-03 Markov E=    -409.7690115     t=   626693.3
Qu     153047 E=     -409.0329676145 steps=  837 RMS= 0.88199E-03 Markov E=    -409.7690115     t=   626696.8
Qu     153048 E=     -405.7402642072 steps=  402 RMS= 0.76497E-03 Markov E=    -409.7690115     t=   626698.0
Qu     153049 E=     -408.6422527145 steps=  407 RMS= 0.98971E-03 Markov E=    -409.7690115     t=   626699.3
Qu     153050 E=     -399.9033410651 steps=  648 RMS= 0.81329E-03 Markov E=    -408.6422527     t=   626701.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     153051 E=     -399.2896810325 steps=  372 RMS= 0.99534E-03 Markov E=    -408.6422527     t=   626702.9
Qu     153052 E=     -408.6422675189 steps=  395 RMS= 0.73937E-03 Markov E=    -408.6422527     t=   626704.1
Qu     153053 E=     -399.2896809149 steps=  359 RMS= 0.98712E-03 Markov E=    -408.6422675     t=   626705.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153054  did not converge
Qu     153054 E=     -394.2436115425 steps=  986 RMS=  2.3753     Markov E=    -408.6422675     t=   626709.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153055  did not converge
Qu     153055 E=   557933.2897272711 steps= 5410 RMS= 0.23734E-01 Markov E=    -408.6422675     t=   626738.5
Qu     153056 E=     -405.7749733886 steps=  485 RMS= 0.99702E-03 Markov E=    -408.6422675     t=   626740.2
Qu     153057 E=     -405.7412073360 steps=  879 RMS= 0.99561E-03 Markov E=    -408.6422675     t=   626743.9
Qu     153058 E=     -408.6422623003 steps=  380 RMS= 0.91003E-03 Markov E=    -408.6422675     t=   626745.0
Qu     153059 E=     -405.7749377622 steps=  462 RMS= 0.92299E-03 Markov E=    -408.6422623     t=   626746.5
Qu     153060 E=     -405.7402612440 steps=  534 RMS= 0.98356E-03 Markov E=    -408.6422623     t=   626748.4
Qu     153061 E=     -396.3988935498 steps=  542 RMS= 0.99633E-03 Markov E=    -408.6422623     t=   626750.4
Qu     153062 E=     -397.8061860496 steps=  956 RMS= 0.99195E-03 Markov E=    -408.6422623     t=   626754.6
Qu     153063 E=     -399.2899884347 steps=  581 RMS= 0.98214E-03 Markov E=    -408.6422623     t=   626756.8
Qu     153064 E=     -400.5494526400 steps=  553 RMS= 0.69216E-03 Markov E=    -408.6422623     t=   626758.8
Qu     153065 E=     -382.4237261667 steps=  705 RMS= 0.90381E-03 Markov E=    -408.6422623     t=   626761.6
Qu     153066 E=     -408.6422612612 steps=  408 RMS= 0.96095E-03 Markov E=    -408.6422623     t=   626762.8
Qu     153067 E=     -399.2899976266 steps=  645 RMS= 0.94692E-03 Markov E=    -408.6422613     t=   626765.3
Qu     153068 E=     -400.0417888457 steps=  521 RMS= 0.80749E-03 Markov E=    -408.6422613     t=   626767.1
Qu     153069 E=     -408.6422743985 steps=  418 RMS= 0.94513E-03 Markov E=    -408.6422613     t=   626768.4
Qu     153070 E=     -405.7749488036 steps=  431 RMS= 0.94202E-03 Markov E=    -408.6422744     t=   626769.8
Qu     153071 E=     -405.7775157878 steps=  746 RMS= 0.99381E-03 Markov E=    -408.6422744     t=   626772.9
Qu     153072 E=     -408.6422629887 steps=  303 RMS= 0.73861E-03 Markov E=    -408.6422744     t=   626773.7
Qu     153073 E=     -405.7749715814 steps=  469 RMS= 0.84892E-03 Markov E=    -408.6422630     t=   626775.2
Qu     153074 E=     -405.7749664287 steps=  474 RMS= 0.94056E-03 Markov E=    -408.6422630     t=   626776.8
Qu     153075 E=     -408.6422654205 steps=  363 RMS= 0.96672E-03 Markov E=    -408.6422630     t=   626777.9
Qu     153076 E=     -405.7749490020 steps=  500 RMS= 0.91443E-03 Markov E=    -408.6422654     t=   626779.6
Qu     153077 E=     -404.5118011742 steps=  608 RMS= 0.96030E-03 Markov E=    -408.6422654     t=   626781.9
Qu     153078 E=     -393.9408330809 steps=  499 RMS= 0.92470E-03 Markov E=    -408.6422654     t=   626783.6
Qu     153079 E=     -383.6706150474 steps= 1025 RMS= 0.60216E-03 Markov E=    -408.6422654     t=   626788.1
Qu     153080 E=     -405.7402085790 steps=  495 RMS= 0.99546E-03 Markov E=    -408.6422654     t=   626789.8
Qu     153081 E=     -408.6422537346 steps=  324 RMS= 0.86048E-03 Markov E=    -408.6422654     t=   626790.7
Qu     153082 E=     -408.6422528017 steps=  386 RMS= 0.96493E-03 Markov E=    -408.6422537     t=   626791.9
Qu     153083 E=     -408.6422248459 steps=  346 RMS= 0.93622E-03 Markov E=    -408.6422528     t=   626792.9
Qu     153084 E=     -405.8692749453 steps=  501 RMS= 0.96945E-03 Markov E=    -408.6422248     t=   626794.6
Qu     153085 E=     -405.7749725579 steps=  307 RMS= 0.60311E-03 Markov E=    -405.8692749     t=   626795.4
Qu     153086 E=     -396.4513648484 steps=  408 RMS= 0.96860E-03 Markov E=    -405.7749726     t=   626796.7
Qu     153087 E=     -405.7749484103 steps=  401 RMS= 0.71455E-03 Markov E=    -405.7749726     t=   626797.9
Qu     153088 E=     -402.3252709286 steps=  470 RMS= 0.95787E-03 Markov E=    -405.7749484     t=   626799.5
Qu     153089 E=     -380.4028192093 steps=  839 RMS= 0.73071E-03 Markov E=    -405.7749484     t=   626802.9
Qu     153090 E=     1173.2903878986 steps=  923 RMS= 0.76743E-03 Markov E=    -405.7749484     t=   626806.9
Qu     153091 E=     -405.2048823211 steps=  499 RMS= 0.71392E-03 Markov E=    -405.7749484     t=   626808.6
Qu     153092 E=     -408.6422656616 steps=  422 RMS= 0.96992E-03 Markov E=    -405.2048823     t=   626809.9
Qu     153093 E=     -408.6422204819 steps=  264 RMS= 0.93685E-03 Markov E=    -408.6422657     t=   626810.6
Qu     153094 E=     -390.3970632889 steps=  579 RMS= 0.93217E-03 Markov E=    -408.6422205     t=   626812.8
Qu     153095 E=     -408.6422524307 steps=  393 RMS= 0.99465E-03 Markov E=    -408.6422205     t=   626814.0
Qu     153096 E=     -406.9241039523 steps=  414 RMS= 0.84811E-03 Markov E=    -408.6422524     t=   626815.3
Qu     153097 E=     -398.3336847357 steps=  627 RMS= 0.96693E-03 Markov E=    -408.6422524     t=   626817.7
Qu     153098 E=     -408.6422482681 steps=  362 RMS= 0.70777E-03 Markov E=    -408.6422524     t=   626818.7
Qu     153099 E=     -405.7749772987 steps=  554 RMS= 0.84072E-03 Markov E=    -408.6422483     t=   626820.7
Qu     153100 E=     -386.7390755571 steps=  569 RMS= 0.99767E-03 Markov E=    -408.6422483     t=   626822.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     153101 E=     -408.6422413881 steps=  396 RMS= 0.94765E-03 Markov E=    -408.6422483     t=   626824.1
Qu     153102 E=     -405.7747424629 steps=  557 RMS= 0.95455E-03 Markov E=    -408.6422414     t=   626826.1
Qu     153103 E=     -405.7749587027 steps=  600 RMS= 0.80582E-03 Markov E=    -408.6422414     t=   626828.4
Qu     153104 E=     -408.6422515605 steps=  361 RMS= 0.74137E-03 Markov E=    -408.6422414     t=   626829.4
Qu     153105 E=     -405.7142570731 steps=  572 RMS= 0.94495E-03 Markov E=    -408.6422516     t=   626831.5
Qu     153106 E=     -386.9562647797 steps=  688 RMS= 0.94829E-03 Markov E=    -405.7142571     t=   626834.2
Qu     153107 E=     -405.7749442448 steps=  377 RMS= 0.79345E-03 Markov E=    -405.7142571     t=   626835.4
Qu     153108 E=     -405.7749545896 steps=  443 RMS= 0.74246E-03 Markov E=    -405.7749442     t=   626836.8
Qu     153109 E=     -405.2047293297 steps=  620 RMS= 0.86024E-03 Markov E=    -405.7749546     t=   626839.2
Qu     153110 E=     -405.7749448964 steps=  419 RMS= 0.91929E-03 Markov E=    -405.7749546     t=   626840.5
Qu     153111 E=     -405.7749617319 steps=  444 RMS= 0.85629E-03 Markov E=    -405.7749449     t=   626841.9
Qu     153112 E=     -405.7749464948 steps=  314 RMS= 0.95313E-03 Markov E=    -405.7749617     t=   626842.8
Qu     153113 E=     -405.7409439694 steps=  631 RMS= 0.97424E-03 Markov E=    -405.7749465     t=   626845.2
Qu     153114 E=     -405.7402571582 steps=  463 RMS= 0.82716E-03 Markov E=    -405.7409440     t=   626846.7
Qu     153115 E=     -405.7405438871 steps=  618 RMS= 0.77329E-03 Markov E=    -405.7402572     t=   626849.1
Qu     153116 E=     -395.5456874765 steps=  538 RMS= 0.98780E-03 Markov E=    -405.7405439     t=   626851.0
Qu     153117 E=     -405.7402462340 steps=  427 RMS= 0.78053E-03 Markov E=    -405.7405439     t=   626852.4
Qu     153118 E=     -394.7743737411 steps=  556 RMS= 0.78693E-03 Markov E=    -405.7402462     t=   626854.4
Qu     153119 E=     -409.7690063226 steps=  512 RMS= 0.81988E-03 Markov E=    -405.7402462     t=   626856.2
Qu     153120 E=     -408.6422657482 steps=  481 RMS= 0.67268E-03 Markov E=    -409.7690063     t=   626857.8
Qu     153121 E=     -410.3448890165 steps=  351 RMS= 0.92531E-03 Markov E=    -409.7690063     t=   626858.8
Qu     153122 E=     -410.3449174954 steps=  466 RMS= 0.94000E-03 Markov E=    -410.3448890     t=   626860.3
Qu     153123 E=     -387.5511260340 steps=  651 RMS= 0.97457E-03 Markov E=    -410.3449175     t=   626862.9
Qu     153124 E=     -406.0643039968 steps=  353 RMS= 0.93213E-03 Markov E=    -410.3449175     t=   626863.9
Qu     153125 E=     -397.2280219197 steps=  662 RMS= 0.82157E-03 Markov E=    -410.3449175     t=   626866.5
Qu     153126 E=     -384.2750732686 steps= 1063 RMS= 0.78846E-03 Markov E=    -410.3449175     t=   626871.2
Qu     153127 E=     -398.9422967247 steps=  572 RMS= 0.96769E-03 Markov E=    -410.3449175     t=   626873.3
Qu     153128 E=     -410.3448911123 steps=  332 RMS= 0.88919E-03 Markov E=    -410.3449175     t=   626874.2
Qu     153129 E=     -410.3449245164 steps=  415 RMS= 0.93661E-03 Markov E=    -410.3448911     t=   626875.5
Qu     153130 E=     -405.4071259576 steps=  503 RMS= 0.89658E-03 Markov E=    -410.3449245     t=   626877.2
Qu     153131 E=     -396.5362586166 steps=  447 RMS= 0.98723E-03 Markov E=    -410.3449245     t=   626878.6
Qu     153132 E=     -409.7689739985 steps=  454 RMS= 0.77199E-03 Markov E=    -410.3449245     t=   626880.1
Qu     153133 E=     -393.2997157102 steps=  689 RMS= 0.90789E-03 Markov E=    -409.7689740     t=   626882.9
Qu     153134 E=     -395.5457046508 steps=  436 RMS= 0.94346E-03 Markov E=    -409.7689740     t=   626884.2
Qu     153135 E=     -398.1419247253 steps=  371 RMS= 0.80572E-03 Markov E=    -409.7689740     t=   626885.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153136  did not converge
Qu     153136 E=   557867.0246513989 steps= 8134 RMS= 0.21745E-02 Markov E=    -409.7689740     t=   626930.7
Qu     153137 E=     -405.7411113553 steps=  693 RMS= 0.90350E-03 Markov E=    -409.7689740     t=   626933.5
Qu     153138 E=     -409.7689717527 steps=  323 RMS= 0.91610E-03 Markov E=    -409.7689740     t=   626934.4
Qu     153139 E=     -395.4186247480 steps=  706 RMS= 0.89200E-03 Markov E=    -409.7689718     t=   626937.2
Qu     153140 E=     -386.7080013064 steps=  595 RMS= 0.78625E-03 Markov E=    -409.7689718     t=   626939.4
Qu     153141 E=     -405.7402165851 steps=  399 RMS= 0.75676E-03 Markov E=    -409.7689718     t=   626940.7
Qu     153142 E=     -409.7689910463 steps=  316 RMS= 0.93744E-03 Markov E=    -409.7689718     t=   626941.5
Qu     153143 E=     -395.5081209004 steps=  675 RMS= 0.77975E-03 Markov E=    -409.7689910     t=   626944.2
Qu     153144 E=     -398.5191038882 steps=  620 RMS= 0.97444E-03 Markov E=    -409.7689910     t=   626946.6
Qu     153145 E=     -402.2197606088 steps=  417 RMS= 0.90888E-03 Markov E=    -409.7689910     t=   626947.8
Qu     153146 E=     -405.7402399092 steps=  561 RMS= 0.98824E-03 Markov E=    -409.7689910     t=   626949.9
Qu     153147 E=     -409.7689977977 steps=  627 RMS= 0.99656E-03 Markov E=    -409.7689910     t=   626952.3
Qu     153148 E=     3266.2245014949 steps=  840 RMS= 0.91860E-03 Markov E=    -409.7689978     t=   626955.9
Qu     153149 E=     -400.6093034076 steps=  720 RMS= 0.84341E-03 Markov E=    -409.7689978     t=   626958.9
Qu     153150 E=     -393.2880403549 steps=  588 RMS= 0.92677E-03 Markov E=    -409.7689978     t=   626961.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153151 E=     -393.0712732872 steps=  514 RMS= 0.90584E-03 Markov E=    -409.7689978     t=   626962.9
Qu     153152 E=     -380.1997559681 steps=  681 RMS= 0.77347E-03 Markov E=    -409.7689978     t=   626965.6
Qu     153153 E=     -409.8002640436 steps=  383 RMS= 0.93862E-03 Markov E=    -409.7689978     t=   626966.8
Qu     153154 E=     -405.6789215409 steps=  626 RMS= 0.97906E-03 Markov E=    -409.8002640     t=   626969.1
Qu     153155 E=     -409.8002583304 steps=  342 RMS= 0.92322E-03 Markov E=    -409.8002640     t=   626970.1
Qu     153156 E=     -396.0625142037 steps=  941 RMS= 0.87243E-03 Markov E=    -409.8002583     t=   626974.2
Qu     153157 E=     -405.6789485018 steps=  434 RMS= 0.98690E-03 Markov E=    -409.8002583     t=   626975.6
Qu     153158 E=     -405.6789354603 steps=  515 RMS= 0.94499E-03 Markov E=    -409.8002583     t=   626977.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153159  did not converge
Qu     153159 E=   557873.4049888215 steps= 5240 RMS= 0.29579E-02 Markov E=    -409.8002583     t=   627005.9
Qu     153160 E=     -400.6281930031 steps=  957 RMS= 0.83191E-03 Markov E=    -409.8002583     t=   627010.1
Qu     153161 E=     -409.8002858551 steps=  373 RMS= 0.91118E-03 Markov E=    -409.8002583     t=   627011.3
Qu     153162 E=     -397.9307061659 steps=  388 RMS= 0.97151E-03 Markov E=    -409.8002859     t=   627012.4
Qu     153163 E=     -408.6824122332 steps=  419 RMS= 0.89141E-03 Markov E=    -409.8002859     t=   627013.7
Qu     153164 E=     -409.8002934214 steps=  899 RMS= 0.99080E-03 Markov E=    -408.6824122     t=   627017.6
Qu     153165 E=     -409.8002947450 steps=  370 RMS= 0.72537E-03 Markov E=    -409.8002934     t=   627018.7
Qu     153166 E=     -385.0687966858 steps=  873 RMS= 0.74158E-03 Markov E=    -409.8002947     t=   627022.3
Qu     153167 E=     -398.7199465538 steps=  465 RMS= 0.68812E-03 Markov E=    -409.8002947     t=   627023.9
Qu     153168 E=     -409.8002857399 steps=  282 RMS= 0.96384E-03 Markov E=    -409.8002947     t=   627024.6
Qu     153169 E=     -394.1926738919 steps=  688 RMS= 0.85750E-03 Markov E=    -409.8002857     t=   627027.3
Qu     153170 E=     -390.6981710857 steps=  799 RMS= 0.78437E-03 Markov E=    -409.8002857     t=   627030.7
Qu     153171 E=     -396.3819189971 steps=  788 RMS= 0.99895E-03 Markov E=    -409.8002857     t=   627034.0
Qu     153172 E=     -394.4527481297 steps=  677 RMS= 0.74296E-03 Markov E=    -409.8002857     t=   627036.7
Qu     153173 E=     -409.8002667744 steps=  378 RMS= 0.88659E-03 Markov E=    -409.8002857     t=   627037.8
Qu     153174 E=     -391.6785309824 steps= 1108 RMS= 0.83613E-03 Markov E=    -409.8002668     t=   627042.9
Qu     153175 E=     -409.8002751587 steps=  348 RMS= 0.87979E-03 Markov E=    -409.8002668     t=   627043.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153176  did not converge
Qu     153176 E=   557879.6708144153 steps= 4553 RMS= 0.24757E-01 Markov E=    -409.8002752     t=   627068.7
Qu     153177 E=     -409.8002519686 steps=  341 RMS= 0.89091E-03 Markov E=    -409.8002752     t=   627069.7
Qu     153178 E=     -390.2342924200 steps=  969 RMS= 0.98235E-03 Markov E=    -409.8002520     t=   627073.9
Qu     153179 E=     -405.3374957381 steps=  650 RMS= 0.54053E-03 Markov E=    -409.8002520     t=   627076.4
Qu     153180 E=     -405.7528030886 steps=  730 RMS= 0.99590E-03 Markov E=    -409.8002520     t=   627079.4
Qu     153181 E=     -405.6789594459 steps=  872 RMS= 0.89576E-03 Markov E=    -409.8002520     t=   627083.1
Qu     153182 E=     -409.8003075942 steps=  363 RMS= 0.77451E-03 Markov E=    -409.8002520     t=   627084.2
Qu     153183 E=     -392.0235963142 steps=  689 RMS= 0.63747E-03 Markov E=    -409.8003076     t=   627086.9
Qu     153184 E=     -405.6295527027 steps=  834 RMS= 0.89684E-03 Markov E=    -409.8003076     t=   627090.4
Qu     153185 E=     -405.6789486930 steps=  758 RMS= 0.92057E-03 Markov E=    -409.8003076     t=   627093.5
Qu     153186 E=     -400.9139427569 steps=  463 RMS= 0.97206E-03 Markov E=    -409.8003076     t=   627095.0
Qu     153187 E=     -409.8003017673 steps=  349 RMS= 0.84838E-03 Markov E=    -409.8003076     t=   627096.0
Qu     153188 E=     -405.6789671155 steps=  605 RMS= 0.90462E-03 Markov E=    -409.8003018     t=   627098.4
Qu     153189 E=     -405.3375645481 steps=  429 RMS= 0.94967E-03 Markov E=    -409.8003018     t=   627099.7
Qu     153190 E=     -405.6789514340 steps=  649 RMS= 0.84333E-03 Markov E=    -409.8003018     t=   627102.2
Qu     153191 E=     -398.2345240489 steps=  532 RMS= 0.95057E-03 Markov E=    -409.8003018     t=   627104.1
Qu     153192 E=     -398.2345031162 steps=  434 RMS= 0.96870E-03 Markov E=    -409.8003018     t=   627105.5
Qu     153193 E=     -364.2819016814 steps=  464 RMS= 0.87625E-03 Markov E=    -409.8003018     t=   627107.0
Qu     153194 E=     -385.6598586001 steps=  759 RMS= 0.80502E-03 Markov E=    -409.8003018     t=   627110.2
Qu     153195 E=     -405.6996177619 steps=  749 RMS= 0.98012E-03 Markov E=    -409.8003018     t=   627113.1
Qu     153196 E=     -408.6823684240 steps=  718 RMS= 0.96650E-03 Markov E=    -405.6996178     t=   627116.0
Qu     153197 E=     -405.7144225039 steps=  463 RMS= 0.99508E-03 Markov E=    -408.6823684     t=   627117.6
Qu     153198 E=     -405.7144843384 steps=  446 RMS= 0.92595E-03 Markov E=    -408.6823684     t=   627119.0
Qu     153199 E=     -405.6789428459 steps=  468 RMS= 0.92480E-03 Markov E=    -408.6823684     t=   627120.6
Qu     153200 E=     -401.5010957475 steps=  661 RMS= 0.63035E-03 Markov E=    -408.6823684     t=   627123.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     153201 E=     -405.7144740273 steps=  458 RMS= 0.80701E-03 Markov E=    -408.6823684     t=   627124.8
Qu     153202 E=     -405.1597741321 steps=  730 RMS= 0.60604E-03 Markov E=    -405.7144740     t=   627127.8
Qu     153203 E=     -400.7814521764 steps=  429 RMS= 0.98441E-03 Markov E=    -405.1597741     t=   627129.1
Qu     153204 E=     -405.7144188373 steps=  502 RMS= 0.78439E-03 Markov E=    -405.1597741     t=   627130.9
Qu     153205 E=     -405.6788983457 steps=  658 RMS= 0.87720E-03 Markov E=    -405.7144188     t=   627133.4
Qu     153206 E=     -405.6789004428 steps=  403 RMS= 0.95999E-03 Markov E=    -405.6788983     t=   627134.7
Qu     153207 E=     -405.6788834630 steps=  343 RMS= 0.85890E-03 Markov E=    -405.6789004     t=   627135.6
Qu     153208 E=     -396.4422998114 steps=  740 RMS= 0.96838E-03 Markov E=    -405.6788835     t=   627138.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
Qu     153209 E=   147672.5931719468 steps= 4667 RMS= 0.84101E-03 Markov E=    -405.6788835     t=   627164.1
Qu     153210 E=     -405.6789089007 steps=  451 RMS= 0.93652E-03 Markov E=    -405.6788835     t=   627165.5
Qu     153211 E=     -405.6789286834 steps=  504 RMS= 0.94074E-03 Markov E=    -405.6789089     t=   627167.3
Qu     153212 E=     -401.3925119643 steps=  759 RMS= 0.89894E-03 Markov E=    -405.6789287     t=   627170.5
Qu     153213 E=     -393.2368367297 steps=  767 RMS= 0.81868E-03 Markov E=    -405.6789287     t=   627173.6
Qu     153214 E=     -405.6827276851 steps=  554 RMS= 0.80682E-03 Markov E=    -405.6789287     t=   627175.5
Qu     153215 E=     -397.4387342899 steps=  516 RMS= 0.93625E-03 Markov E=    -405.6827277     t=   627177.3
Qu     153216 E=     -405.6789393494 steps=  381 RMS= 0.87772E-03 Markov E=    -405.6827277     t=   627178.5
Qu     153217 E=     -402.5503656298 steps=  592 RMS= 0.86917E-03 Markov E=    -405.6789393     t=   627180.7
Qu     153218 E=     -405.6789325371 steps=  403 RMS= 0.89222E-03 Markov E=    -405.6789393     t=   627182.0
Qu     153219 E=     -405.6789175444 steps=  622 RMS= 0.78408E-03 Markov E=    -405.6789325     t=   627184.3
Qu     153220 E=     -396.6131975906 steps=  700 RMS= 0.98770E-03 Markov E=    -405.6789175     t=   627187.1
Qu     153221 E=     -405.6789110355 steps=  492 RMS= 0.89552E-03 Markov E=    -405.6789175     t=   627188.8
Qu     153222 E=     -390.3616959879 steps=  624 RMS= 0.85772E-03 Markov E=    -405.6789110     t=   627191.2
Qu     153223 E=     -390.2079522843 steps=  665 RMS= 0.88678E-03 Markov E=    -405.6789110     t=   627193.7
Qu     153224 E=     -409.8002717246 steps=  488 RMS= 0.92893E-03 Markov E=    -405.6789110     t=   627195.4
Qu     153225 E=     -392.3667465834 steps=  755 RMS= 0.85018E-03 Markov E=    -409.8002717     t=   627198.5
Qu     153226 E=     -405.6789493690 steps=  579 RMS= 0.97143E-03 Markov E=    -409.8002717     t=   627200.7
Qu     153227 E=     -388.4226733304 steps=  507 RMS= 0.78718E-03 Markov E=    -409.8002717     t=   627202.4
Qu     153228 E=     -405.6789237497 steps=  955 RMS= 0.90851E-03 Markov E=    -409.8002717     t=   627206.6
Qu     153229 E=     -405.6816305298 steps=  690 RMS= 0.90577E-03 Markov E=    -405.6789237     t=   627209.4
Qu     153230 E=     -405.6789019068 steps=  484 RMS= 0.96011E-03 Markov E=    -405.6816305     t=   627211.0
Qu     153231 E=     -405.6788139683 steps=  457 RMS= 0.69329E-03 Markov E=    -405.6789019     t=   627212.5
Qu     153232 E=     -409.8005190223 steps=  515 RMS= 0.85710E-03 Markov E=    -405.6788140     t=   627214.3
Qu     153233 E=     -405.7144778755 steps=  628 RMS= 0.99441E-03 Markov E=    -409.8005190     t=   627216.7
Qu     153234 E=     -405.7564386185 steps=  635 RMS= 0.96907E-03 Markov E=    -409.8005190     t=   627219.1
Qu     153235 E=     -405.6789314412 steps=  492 RMS= 0.86784E-03 Markov E=    -409.8005190     t=   627220.8
Qu     153236 E=     -395.8504712846 steps= 1155 RMS= 0.86025E-03 Markov E=    -405.6789314     t=   627225.9
Qu     153237 E=     -403.9990634686 steps=  423 RMS= 0.86194E-03 Markov E=    -405.6789314     t=   627227.2
Qu     153238 E=     -388.5666824549 steps=  699 RMS= 0.96768E-03 Markov E=    -405.6789314     t=   627230.0
Qu     153239 E=     -405.6827020515 steps=  715 RMS= 0.89408E-03 Markov E=    -405.6789314     t=   627232.8
Qu     153240 E=     -405.6800339744 steps=  573 RMS= 0.85403E-03 Markov E=    -405.6827021     t=   627234.9
Qu     153241 E=     -385.6550474763 steps=  886 RMS= 0.94881E-03 Markov E=    -405.6800340     t=   627238.5
Qu     153242 E=     -408.6823986288 steps=  446 RMS= 0.97222E-03 Markov E=    -405.6800340     t=   627240.0
Qu     153243 E=     -405.7144894742 steps=  488 RMS= 0.91036E-03 Markov E=    -408.6823986     t=   627241.6
Qu     153244 E=     -405.7144767973 steps=  549 RMS= 0.80292E-03 Markov E=    -408.6823986     t=   627243.6
Qu     153245 E=     -405.7144640618 steps=  440 RMS= 0.81496E-03 Markov E=    -408.6823986     t=   627245.0
Qu     153246 E=     -399.2954141978 steps=  533 RMS= 0.88824E-03 Markov E=    -408.6823986     t=   627246.9
Qu     153247 E=     -378.8981089822 steps=  724 RMS= 0.93974E-03 Markov E=    -408.6823986     t=   627249.9
Qu     153248 E=     -405.7144493716 steps=  596 RMS= 0.95403E-03 Markov E=    -408.6823986     t=   627252.1
Qu     153249 E=     -408.6824152705 steps=  334 RMS= 0.90259E-03 Markov E=    -408.6823986     t=   627253.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153250  did not converge
Qu     153250 E=   407365.0735147909 steps= 6965 RMS= 0.14445E-01 Markov E=    -408.6824153     t=   627291.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153251 E=     -408.6823966906 steps=  364 RMS= 0.92594E-03 Markov E=    -408.6824153     t=   627292.6
Qu     153252 E=     1581.4934081566 steps=  559 RMS= 0.90280E-03 Markov E=    -408.6823967     t=   627294.7
Qu     153253 E=     -405.7144677018 steps=  505 RMS= 0.95514E-03 Markov E=    -408.6823967     t=   627296.4
Qu     153254 E=     -381.8584453187 steps=  620 RMS= 0.93610E-03 Markov E=    -408.6823967     t=   627298.8
Qu     153255 E=     -390.1143256246 steps=  827 RMS= 0.82042E-03 Markov E=    -408.6823967     t=   627302.2
Qu     153256 E=     -405.7124658605 steps=  728 RMS= 0.75644E-03 Markov E=    -408.6823967     t=   627305.1
Qu     153257 E=     -400.1016173444 steps=  700 RMS= 0.91762E-03 Markov E=    -408.6823967     t=   627307.9
Qu     153258 E=     -410.0343275327 steps=  420 RMS= 0.91631E-03 Markov E=    -408.6823967     t=   627309.2
Qu     153259 E=     -385.5643834241 steps=  530 RMS= 0.95005E-03 Markov E=    -410.0343275     t=   627311.1
Qu     153260 E=     -385.5998332261 steps=  563 RMS= 0.78426E-03 Markov E=    -410.0343275     t=   627313.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153261  did not converge
Qu     153261 E=     -376.9790991057 steps=  994 RMS= 0.79672E-01 Markov E=    -410.0343275     t=   627317.6
Qu     153262 E=     -405.0771172308 steps=  446 RMS= 0.75714E-03 Markov E=    -410.0343275     t=   627319.0
Qu     153263 E=     -404.2045810821 steps=  717 RMS= 0.75944E-03 Markov E=    -410.0343275     t=   627322.0
Qu     153264 E=     -405.3374938149 steps=  674 RMS= 0.94496E-03 Markov E=    -410.0343275     t=   627324.6
Qu     153265 E=     -410.0343354577 steps=  424 RMS= 0.79003E-03 Markov E=    -410.0343275     t=   627326.0
Qu     153266 E=     -410.0343261672 steps=  410 RMS= 0.97601E-03 Markov E=    -410.0343355     t=   627327.3
Qu     153267 E=     -395.2735315683 steps=  578 RMS= 0.93749E-03 Markov E=    -410.0343262     t=   627329.4
Qu     153268 E=     -410.0343214067 steps=  327 RMS= 0.93913E-03 Markov E=    -410.0343262     t=   627330.3
Qu     153269 E=     -390.3295957721 steps=  856 RMS= 0.83601E-03 Markov E=    -410.0343214     t=   627333.9
Qu     153270 E=     -387.5553199809 steps=  770 RMS= 0.90173E-03 Markov E=    -410.0343214     t=   627337.1
Qu     153271 E=     -399.5537999330 steps=  383 RMS= 0.97137E-03 Markov E=    -410.0343214     t=   627338.2
Qu     153272 E=     -410.0343371898 steps=  470 RMS= 0.99043E-03 Markov E=    -410.0343214     t=   627339.8
Qu     153273 E=     -405.0760866593 steps=  449 RMS= 0.95673E-03 Markov E=    -410.0343372     t=   627341.2
Qu     153274 E=     -401.8131465365 steps=  744 RMS= 0.95286E-03 Markov E=    -410.0343372     t=   627344.3
Qu     153275 E=     -405.0761095122 steps=  496 RMS= 0.91622E-03 Markov E=    -410.0343372     t=   627346.0
Qu     153276 E=     -379.0414194944 steps=  776 RMS= 0.86033E-03 Markov E=    -410.0343372     t=   627349.2
Qu     153277 E=     -405.0761045896 steps=  585 RMS= 0.73084E-03 Markov E=    -410.0343372     t=   627351.3
Qu     153278 E=     -410.0343293162 steps=  511 RMS= 0.56606E-03 Markov E=    -410.0343372     t=   627353.1
Qu     153279 E=     -400.2866512258 steps=  449 RMS= 0.85284E-03 Markov E=    -410.0343293     t=   627354.6
Qu     153280 E=     -405.0760365967 steps=  499 RMS= 0.89993E-03 Markov E=    -410.0343293     t=   627356.3
Qu     153281 E=     -400.2421290911 steps=  495 RMS= 0.83349E-03 Markov E=    -410.0343293     t=   627358.0
WARNING - Quench  153282  did not converge
Qu     153282 E=   550033.0238109700 steps=10000 RMS= 0.54509     Markov E=    -410.0343293     t=   627412.2
Qu     153283 E=     -410.0343371234 steps=  470 RMS= 0.78475E-03 Markov E=    -410.0343293     t=   627413.7
Qu     153284 E=     -410.0569732196 steps=  795 RMS= 0.77181E-03 Markov E=    -410.0343371     t=   627417.0
Qu     153285 E=     -377.0689489968 steps=  813 RMS= 0.89335E-03 Markov E=    -410.0569732     t=   627420.4
Qu     153286 E=     -400.0117182047 steps=  410 RMS= 0.94215E-03 Markov E=    -410.0569732     t=   627421.7
Qu     153287 E=     -410.0342837654 steps=  809 RMS= 0.90293E-03 Markov E=    -410.0569732     t=   627425.1
Qu     153288 E=     -399.4124354774 steps=  804 RMS= 0.98889E-03 Markov E=    -410.0342838     t=   627428.5
Qu     153289 E=     -410.0343408081 steps=  452 RMS= 0.97675E-03 Markov E=    -410.0342838     t=   627429.9
Qu     153290 E=     -407.4014121032 steps=  471 RMS= 0.88786E-03 Markov E=    -410.0343408     t=   627431.5
Qu     153291 E=     -387.6461569522 steps=  747 RMS= 0.85866E-03 Markov E=    -410.0343408     t=   627434.5
Qu     153292 E=     -405.0761170781 steps=  491 RMS= 0.90027E-03 Markov E=    -410.0343408     t=   627436.1
Qu     153293 E=     -396.3949610195 steps=  501 RMS= 0.79127E-03 Markov E=    -410.0343408     t=   627437.8
Qu     153294 E=     -405.0760995297 steps=  539 RMS= 0.91324E-03 Markov E=    -410.0343408     t=   627439.8
Qu     153295 E=     -400.0116740216 steps=  764 RMS= 0.95692E-03 Markov E=    -410.0343408     t=   627442.9
Qu     153296 E=     -381.0961484478 steps=  721 RMS= 0.91367E-03 Markov E=    -410.0343408     t=   627445.8
Qu     153297 E=     -410.0343310368 steps=  361 RMS= 0.81348E-03 Markov E=    -410.0343408     t=   627446.9
Qu     153298 E=     -400.0117246350 steps=  400 RMS= 0.89681E-03 Markov E=    -410.0343310     t=   627448.1
Qu     153299 E=     -410.0342622717 steps=  385 RMS= 0.91413E-03 Markov E=    -410.0343310     t=   627449.2
Qu     153300 E=     -410.0343301301 steps=  622 RMS= 0.79312E-03 Markov E=    -410.0342623     t=   627451.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     153301 E=     -405.3237724713 steps=  932 RMS= 0.78912E-03 Markov E=    -410.0343301     t=   627455.7
Qu     153302 E=     -410.0573881874 steps=  925 RMS= 0.69504E-03 Markov E=    -410.0343301     t=   627459.7
Qu     153303 E=     -396.0385304086 steps=  799 RMS= 0.68106E-03 Markov E=    -410.0573882     t=   627463.0
Qu     153304 E=     -410.0343179232 steps=  476 RMS= 0.86155E-03 Markov E=    -410.0573882     t=   627464.6
Qu     153305 E=     -398.0153126026 steps=  737 RMS= 0.88029E-03 Markov E=    -410.0343179     t=   627467.6
Qu     153306 E=     -410.0342797796 steps=  629 RMS= 0.98861E-03 Markov E=    -410.0343179     t=   627470.0
Qu     153307 E=     -406.9778618229 steps=  822 RMS= 0.96823E-03 Markov E=    -410.0342798     t=   627473.5
Qu     153308 E=     -406.9778564386 steps=  370 RMS= 0.99063E-03 Markov E=    -406.9778618     t=   627474.6
Qu     153309 E=     -407.2914362906 steps=  400 RMS= 0.88075E-03 Markov E=    -406.9778564     t=   627475.8
Qu     153310 E=     -388.6874237318 steps=  927 RMS= 0.92634E-03 Markov E=    -407.2914363     t=   627479.8
Qu     153311 E=     -381.6233813953 steps=  849 RMS= 0.98464E-03 Markov E=    -407.2914363     t=   627483.5
Qu     153312 E=     -407.2914618108 steps=  446 RMS= 0.95776E-03 Markov E=    -407.2914363     t=   627484.9
Qu     153313 E=     -398.8843333869 steps=  467 RMS= 0.98144E-03 Markov E=    -407.2914618     t=   627486.4
Qu     153314 E=     -407.2914784420 steps=  666 RMS= 0.78608E-03 Markov E=    -407.2914618     t=   627489.1
Qu     153315 E=     -399.6305698872 steps=  394 RMS= 0.89720E-03 Markov E=    -407.2914784     t=   627490.3
Qu     153316 E=     -407.2914636356 steps=  545 RMS= 0.91929E-03 Markov E=    -407.2914784     t=   627492.2
Qu     153317 E=     2090.4295185599 steps=  603 RMS= 0.91143E-03 Markov E=    -407.2914636     t=   627494.4
Qu     153318 E=     -407.2959257959 steps=  944 RMS= 0.87863E-03 Markov E=    -407.2914636     t=   627498.5
Qu     153319 E=     -399.1665897800 steps=  634 RMS= 0.96586E-03 Markov E=    -407.2959258     t=   627501.0
Qu     153320 E=     -398.0660702891 steps=  412 RMS= 0.87037E-03 Markov E=    -407.2959258     t=   627502.2
Qu     153321 E=     -398.8842840113 steps=  344 RMS= 0.92402E-03 Markov E=    -407.2959258     t=   627503.2
Qu     153322 E=     -407.2914798718 steps=  484 RMS= 0.86307E-03 Markov E=    -407.2959258     t=   627504.8
Qu     153323 E=     -383.3198131101 steps=  697 RMS= 0.95326E-03 Markov E=    -407.2914799     t=   627507.5
Qu     153324 E=     -407.2914783222 steps=  593 RMS= 0.91950E-03 Markov E=    -407.2914799     t=   627509.7
Qu     153325 E=     -399.1629201022 steps=  576 RMS= 0.86929E-03 Markov E=    -407.2914783     t=   627511.9
Qu     153326 E=     -399.1629344651 steps=  566 RMS= 0.94001E-03 Markov E=    -407.2914783     t=   627513.9
Qu     153327 E=     -407.2914739773 steps=  506 RMS= 0.98871E-03 Markov E=    -407.2914783     t=   627515.7
Qu     153328 E=     -398.8843663701 steps=  548 RMS= 0.89968E-03 Markov E=    -407.2914740     t=   627517.7
Qu     153329 E=     -385.9073940126 steps=  695 RMS= 0.64329E-03 Markov E=    -407.2914740     t=   627520.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153330  did not converge
Qu     153330 E=   407371.1294300718 steps= 4721 RMS= 0.29276E-02 Markov E=    -407.2914740     t=   627546.2
Qu     153331 E=     -400.3345173561 steps=  504 RMS= 0.94170E-03 Markov E=    -407.2914740     t=   627548.0
Qu     153332 E=     -402.1175349419 steps=  489 RMS= 0.96456E-03 Markov E=    -407.2914740     t=   627549.6
Qu     153333 E=     -399.1628908145 steps=  637 RMS= 0.93690E-03 Markov E=    -407.2914740     t=   627552.1
Qu     153334 E=     -393.2075736778 steps=  490 RMS= 0.90791E-03 Markov E=    -407.2914740     t=   627553.7
Qu     153335 E=     -407.2914283594 steps=  390 RMS= 0.85003E-03 Markov E=    -407.2914740     t=   627554.9
Qu     153336 E=     -407.2914661476 steps=  340 RMS= 0.83717E-03 Markov E=    -407.2914284     t=   627555.9
Qu     153337 E=     -407.2914571039 steps=  554 RMS= 0.93400E-03 Markov E=    -407.2914661     t=   627557.9
Qu     153338 E=     -407.2914733735 steps=  318 RMS= 0.75881E-03 Markov E=    -407.2914571     t=   627558.8
Qu     153339 E=     -393.6434913242 steps=  698 RMS= 0.92599E-03 Markov E=    -407.2914734     t=   627561.6
Qu     153340 E=     -399.1629377476 steps=  518 RMS= 0.92963E-03 Markov E=    -407.2914734     t=   627563.4
Qu     153341 E=     -398.0660191331 steps=  458 RMS= 0.96030E-03 Markov E=    -407.2914734     t=   627564.9
Qu     153342 E=     -399.1628505830 steps=  409 RMS= 0.99232E-03 Markov E=    -407.2914734     t=   627566.2
Qu     153343 E=     -387.1933156764 steps=  583 RMS= 0.96322E-03 Markov E=    -407.2914734     t=   627568.3
Qu     153344 E=     -398.8843635338 steps=  411 RMS= 0.98928E-03 Markov E=    -407.2914734     t=   627569.5
Qu     153345 E=     -407.2914426321 steps=  300 RMS= 0.99422E-03 Markov E=    -407.2914734     t=   627570.3
Qu     153346 E=     -407.2914110321 steps=  395 RMS= 0.91583E-03 Markov E=    -407.2914426     t=   627571.5
Qu     153347 E=     -374.7061950966 steps=  994 RMS= 0.61991E-03 Markov E=    -407.2914110     t=   627575.8
Qu     153348 E=     -407.2913977114 steps=  368 RMS= 0.82720E-03 Markov E=    -407.2914110     t=   627576.9
Qu     153349 E=     -407.2914616299 steps=  330 RMS= 0.97770E-03 Markov E=    -407.2913977     t=   627577.8
Qu     153350 E=     3264.8968233275 steps=  540 RMS= 0.97700E-03 Markov E=    -407.2914616     t=   627579.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153351 E=     -394.0457659781 steps=  603 RMS= 0.78835E-03 Markov E=    -407.2914616     t=   627582.0
Qu     153352 E=     -407.2914697628 steps=  561 RMS= 0.99720E-03 Markov E=    -407.2914616     t=   627584.0
Qu     153353 E=     -407.2914788082 steps=  359 RMS= 0.98235E-03 Markov E=    -407.2914698     t=   627585.0
Qu     153354 E=     -398.0660693770 steps=  553 RMS= 0.90681E-03 Markov E=    -407.2914788     t=   627587.0
Qu     153355 E=     -395.9974803294 steps=  452 RMS= 0.90753E-03 Markov E=    -407.2914788     t=   627588.5
Qu     153356 E=     -395.8695559492 steps=  664 RMS= 0.68198E-03 Markov E=    -407.2914788     t=   627591.1
Qu     153357 E=     -407.2914473455 steps=  373 RMS= 0.98814E-03 Markov E=    -407.2914788     t=   627592.2
Qu     153358 E=     -398.8351001602 steps=  346 RMS= 0.84326E-03 Markov E=    -407.2914473     t=   627593.2
Qu     153359 E=     -392.8451698227 steps=  787 RMS= 0.66064E-03 Markov E=    -407.2914473     t=   627596.4
Qu     153360 E=     -399.1629141089 steps=  734 RMS= 0.74715E-03 Markov E=    -407.2914473     t=   627599.4
Qu     153361 E=     3256.4574178584 steps=  679 RMS= 0.66016E-03 Markov E=    -407.2914473     t=   627602.1
Qu     153362 E=     -396.8506893076 steps=  762 RMS= 0.97821E-03 Markov E=    -407.2914473     t=   627605.2
Qu     153363 E=     -406.8590591546 steps=  484 RMS= 0.86432E-03 Markov E=    -407.2914473     t=   627606.9
Qu     153364 E=     -406.8590312933 steps=  333 RMS= 0.98180E-03 Markov E=    -406.8590592     t=   627607.8
Qu     153365 E=     -406.8590572037 steps=  347 RMS= 0.87901E-03 Markov E=    -406.8590313     t=   627608.8
Qu     153366 E=     -406.8590675574 steps=  534 RMS= 0.92403E-03 Markov E=    -406.8590572     t=   627610.7
Qu     153367 E=     -396.8235259874 steps=  426 RMS= 0.87634E-03 Markov E=    -406.8590676     t=   627612.0
Qu     153368 E=     -400.1980867564 steps=  660 RMS= 0.80254E-03 Markov E=    -406.8590676     t=   627614.6
Qu     153369 E=     -406.8590303894 steps=  383 RMS= 0.86797E-03 Markov E=    -406.8590676     t=   627615.7
Qu     153370 E=     -396.3083637935 steps=  573 RMS= 0.97133E-03 Markov E=    -406.8590304     t=   627617.8
Qu     153371 E=     -387.9513224009 steps=  700 RMS= 0.92214E-03 Markov E=    -406.8590304     t=   627620.6
Qu     153372 E=     -390.4627428500 steps=  706 RMS= 0.96379E-03 Markov E=    -406.8590304     t=   627623.3
Qu     153373 E=     -406.8590669070 steps=  373 RMS= 0.78697E-03 Markov E=    -406.8590304     t=   627624.4
Qu     153374 E=     -387.5541720044 steps=  693 RMS= 0.82996E-03 Markov E=    -406.8590669     t=   627627.1
Qu     153375 E=     -399.1820331579 steps=  415 RMS= 0.77441E-03 Markov E=    -406.8590669     t=   627628.4
Qu     153376 E=     -396.0583842200 steps=  728 RMS= 0.87662E-03 Markov E=    -406.8590669     t=   627631.3
Qu     153377 E=     -392.2014288996 steps=  787 RMS= 0.61392E-03 Markov E=    -406.8590669     t=   627634.6
Qu     153378 E=     -400.1700125922 steps=  450 RMS= 0.85420E-03 Markov E=    -406.8590669     t=   627636.1
Qu     153379 E=     -402.6309164083 steps=  620 RMS= 0.99788E-03 Markov E=    -406.8590669     t=   627638.4
Qu     153380 E=     -406.8590608851 steps=  421 RMS= 0.90584E-03 Markov E=    -406.8590669     t=   627639.7
Qu     153381 E=     -398.7199602749 steps=  513 RMS= 0.76649E-03 Markov E=    -406.8590609     t=   627641.5
Qu     153382 E=     -406.8590491001 steps=  400 RMS= 0.86352E-03 Markov E=    -406.8590609     t=   627642.7
Qu     153383 E=     -400.1699657490 steps=  507 RMS= 0.91124E-03 Markov E=    -406.8590491     t=   627644.5
Qu     153384 E=     -399.1819619031 steps=  607 RMS= 0.99221E-03 Markov E=    -406.8590491     t=   627646.8
Qu     153385 E=     -393.9949010397 steps=  620 RMS= 0.86496E-03 Markov E=    -406.8590491     t=   627649.1
Qu     153386 E=     -390.7639206763 steps=  711 RMS= 0.88169E-03 Markov E=    -406.8590491     t=   627651.8
Qu     153387 E=     -399.1820260749 steps=  496 RMS= 0.96647E-03 Markov E=    -406.8590491     t=   627653.5
Qu     153388 E=     -400.1979812373 steps=  464 RMS= 0.97461E-03 Markov E=    -406.8590491     t=   627655.0
Qu     153389 E=     -406.8590428224 steps=  414 RMS= 0.97021E-03 Markov E=    -406.8590491     t=   627656.3
Qu     153390 E=     -400.1700081821 steps=  426 RMS= 0.78465E-03 Markov E=    -406.8590428     t=   627657.6
Qu     153391 E=     -399.1820638734 steps=  474 RMS= 0.90396E-03 Markov E=    -406.8590428     t=   627659.2
Qu     153392 E=     -374.1930871075 steps=  605 RMS= 0.86164E-03 Markov E=    -406.8590428     t=   627661.4
Qu     153393 E=     -406.8590540020 steps=  362 RMS= 0.87582E-03 Markov E=    -406.8590428     t=   627662.4
Qu     153394 E=     -400.1990138819 steps=  677 RMS= 0.99606E-03 Markov E=    -406.8590540     t=   627665.1
Qu     153395 E=     -399.1820362559 steps=  402 RMS= 0.94381E-03 Markov E=    -406.8590540     t=   627666.3
Qu     153396 E=     -382.8087105827 steps=  759 RMS= 0.91349E-03 Markov E=    -406.8590540     t=   627669.4
Qu     153397 E=     -401.6512835361 steps=  470 RMS= 0.90599E-03 Markov E=    -406.8590540     t=   627670.9
Qu     153398 E=     3266.4132400205 steps=  933 RMS= 0.69597E-03 Markov E=    -401.6512835     t=   627675.0
Qu     153399 E=     -405.7146497287 steps=  808 RMS= 0.98949E-03 Markov E=    -401.6512835     t=   627678.4
Qu     153400 E=     -407.4014106147 steps=  456 RMS= 0.78494E-03 Markov E=    -405.7146497     t=   627679.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     153401 E=     -408.2077202684 steps=  370 RMS= 0.93637E-03 Markov E=    -407.4014106     t=   627681.0
Qu     153402 E=     -406.3621605930 steps=  470 RMS= 0.90792E-03 Markov E=    -408.2077203     t=   627682.6
Qu     153403 E=     -408.2077172916 steps=  385 RMS= 0.88051E-03 Markov E=    -408.2077203     t=   627683.8
Qu     153404 E=     -408.2077221626 steps=  378 RMS= 0.75151E-03 Markov E=    -408.2077173     t=   627684.9
Qu     153405 E=     -394.8495657532 steps=  420 RMS= 0.85633E-03 Markov E=    -408.2077222     t=   627686.2
Qu     153406 E=     -399.9387433692 steps=  919 RMS= 0.75135E-03 Markov E=    -408.2077222     t=   627690.1
Qu     153407 E=     -399.9283294651 steps=  694 RMS= 0.82909E-03 Markov E=    -408.2077222     t=   627692.8
Qu     153408 E=     -384.3202760525 steps=  512 RMS= 0.84446E-03 Markov E=    -408.2077222     t=   627694.5
Qu     153409 E=     -389.2363635081 steps=  732 RMS= 0.90295E-03 Markov E=    -408.2077222     t=   627697.5
Qu     153410 E=     -408.2076972018 steps=  311 RMS= 0.97180E-03 Markov E=    -408.2077222     t=   627698.3
Qu     153411 E=     -384.3587502613 steps=  688 RMS= 0.86871E-03 Markov E=    -408.2076972     t=   627701.0
Qu     153412 E=     -395.9596708072 steps=  490 RMS= 0.92391E-03 Markov E=    -408.2076972     t=   627702.7
Qu     153413 E=     -403.7887293794 steps=  443 RMS= 0.81072E-03 Markov E=    -408.2076972     t=   627704.1
Qu     153414 E=     -381.8131861455 steps=  514 RMS= 0.60045E-03 Markov E=    -408.2076972     t=   627705.9
Qu     153415 E=     -390.3214297403 steps=  754 RMS= 0.85106E-03 Markov E=    -408.2076972     t=   627709.0
Qu     153416 E=     -399.9534989563 steps=  448 RMS= 0.94566E-03 Markov E=    -408.2076972     t=   627710.5
Qu     153417 E=     -408.2077197508 steps=  385 RMS= 0.86927E-03 Markov E=    -408.2076972     t=   627711.6
Qu     153418 E=     -401.8215460789 steps=  701 RMS= 0.88979E-03 Markov E=    -408.2077198     t=   627714.5
Qu     153419 E=     -403.7888891272 steps=  457 RMS= 0.96094E-03 Markov E=    -408.2077198     t=   627716.0
Qu     153420 E=     -399.4314273083 steps=  381 RMS= 0.99581E-03 Markov E=    -408.2077198     t=   627717.1
Qu     153421 E=     -405.7413566027 steps=  527 RMS= 0.79135E-03 Markov E=    -408.2077198     t=   627719.0
Qu     153422 E=     -408.2077354110 steps=  382 RMS= 0.92378E-03 Markov E=    -408.2077198     t=   627720.2
Qu     153423 E=     -399.4314508438 steps=  757 RMS= 0.62163E-03 Markov E=    -408.2077354     t=   627723.3
Qu     153424 E=     -399.4314282426 steps=  488 RMS= 0.75215E-03 Markov E=    -408.2077354     t=   627725.0
Qu     153425 E=     -399.9535153232 steps=  518 RMS= 0.78597E-03 Markov E=    -408.2077354     t=   627726.8
Qu     153426 E=     -385.3744807471 steps=  629 RMS= 0.82761E-03 Markov E=    -408.2077354     t=   627729.2
Qu     153427 E=     -408.2076949345 steps=  319 RMS= 0.93317E-03 Markov E=    -408.2077354     t=   627730.1
Qu     153428 E=     -385.4094136535 steps=  641 RMS= 0.89322E-03 Markov E=    -408.2076949     t=   627732.6
Qu     153429 E=     -399.9534935747 steps=  744 RMS= 0.82342E-03 Markov E=    -408.2076949     t=   627735.7
Qu     153430 E=     -338.8019054648 steps=  746 RMS= 0.97528E-03 Markov E=    -408.2076949     t=   627738.7
Qu     153431 E=     -408.2077291503 steps=  442 RMS= 0.94934E-03 Markov E=    -408.2076949     t=   627740.1
Qu     153432 E=     -389.4036915064 steps=  488 RMS= 0.75912E-03 Markov E=    -408.2077292     t=   627741.8
Qu     153433 E=     -399.9534474794 steps=  701 RMS= 0.89316E-03 Markov E=    -408.2077292     t=   627744.6
Qu     153434 E=     -388.1734550823 steps=  667 RMS= 0.92618E-03 Markov E=    -408.2077292     t=   627747.2
Qu     153435 E=     -399.8791995614 steps=  728 RMS= 0.75130E-03 Markov E=    -408.2077292     t=   627750.1
Qu     153436 E=     -403.5117320132 steps=  586 RMS= 0.65624E-03 Markov E=    -408.2077292     t=   627752.3
Qu     153437 E=     -384.4120733704 steps=  614 RMS= 0.92357E-03 Markov E=    -408.2077292     t=   627754.6
Qu     153438 E=     3286.1172874519 steps=  968 RMS= 0.84375E-03 Markov E=    -408.2077292     t=   627758.8
Qu     153439 E=     -398.7905346888 steps=  695 RMS= 0.74073E-03 Markov E=    -408.2077292     t=   627761.5
Qu     153440 E=     -408.2077299034 steps=  329 RMS= 0.73130E-03 Markov E=    -408.2077292     t=   627762.4
Qu     153441 E=     -399.9535010764 steps=  519 RMS= 0.84757E-03 Markov E=    -408.2077299     t=   627764.2
Qu     153442 E=     -403.7888837228 steps=  430 RMS= 0.95185E-03 Markov E=    -408.2077299     t=   627765.6
Qu     153443 E=     -388.2446004248 steps=  759 RMS= 0.98960E-03 Markov E=    -408.2077299     t=   627768.7
Qu     153444 E=     -403.7888732633 steps=  696 RMS= 0.91288E-03 Markov E=    -408.2077299     t=   627771.5
Qu     153445 E=     -375.6362282520 steps=  714 RMS= 0.80911E-03 Markov E=    -408.2077299     t=   627774.2
WARNING - Quench  153446  did not converge
Qu     153446 E=   940261.3752552798 steps=10000 RMS= 0.70348     Markov E=    -408.2077299     t=   627829.7
Qu     153447 E=     -399.9534799491 steps=  562 RMS= 0.85007E-03 Markov E=    -408.2077299     t=   627831.7
Qu     153448 E=     -408.2077031334 steps=  367 RMS= 0.98662E-03 Markov E=    -408.2077299     t=   627832.8
Qu     153449 E=     -408.2077184587 steps=  347 RMS= 0.79336E-03 Markov E=    -408.2077031     t=   627833.7
Qu     153450 E=     -398.2966319711 steps=  649 RMS= 0.95672E-03 Markov E=    -408.2077185     t=   627836.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153451 E=     -399.9534963765 steps=  544 RMS= 0.89578E-03 Markov E=    -408.2077185     t=   627838.2
Qu     153452 E=     -399.9534607683 steps=  512 RMS= 0.97720E-03 Markov E=    -408.2077185     t=   627840.0
Qu     153453 E=     -399.9534734580 steps=  560 RMS= 0.93631E-03 Markov E=    -408.2077185     t=   627842.1
Qu     153454 E=     -396.1977988738 steps=  421 RMS= 0.80717E-03 Markov E=    -408.2077185     t=   627843.4
Qu     153455 E=     -394.0249108762 steps=  749 RMS= 0.85858E-03 Markov E=    -408.2077185     t=   627846.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153456  did not converge
Qu     153456 E=   407369.9865079470 steps= 7112 RMS= 0.41543E-02 Markov E=    -408.2077185     t=   627885.3
Qu     153457 E=     -403.7888223148 steps=  531 RMS= 0.93083E-03 Markov E=    -408.2077185     t=   627887.1
Qu     153458 E=     -408.2077448381 steps=  690 RMS= 0.62922E-03 Markov E=    -408.2077185     t=   627889.9
Qu     153459 E=     -399.4314372844 steps=  416 RMS= 0.99481E-03 Markov E=    -408.2077448     t=   627891.2
Qu     153460 E=     -399.4314332056 steps=  412 RMS= 0.91748E-03 Markov E=    -408.2077448     t=   627892.5
Qu     153461 E=     -408.2077268717 steps=  360 RMS= 0.98759E-03 Markov E=    -408.2077448     t=   627893.5
Qu     153462 E=     -393.3160633309 steps=  686 RMS= 0.82151E-03 Markov E=    -408.2077269     t=   627896.2
Qu     153463 E=     -399.9612003920 steps=  757 RMS= 0.97634E-03 Markov E=    -408.2077269     t=   627899.3
Qu     153464 E=     -403.7888900034 steps=  469 RMS= 0.94329E-03 Markov E=    -408.2077269     t=   627900.9
Qu     153465 E=     -408.2076777443 steps=  379 RMS= 0.96678E-03 Markov E=    -408.2077269     t=   627902.0
Qu     153466 E=     -399.9538739492 steps=  564 RMS= 0.65599E-03 Markov E=    -408.2076777     t=   627904.1
Qu     153467 E=     -408.2077218293 steps=  350 RMS= 0.91808E-03 Markov E=    -408.2076777     t=   627905.1
Qu     153468 E=     -399.9535202734 steps=  537 RMS= 0.98744E-03 Markov E=    -408.2077218     t=   627907.0
Qu     153469 E=     -399.9534969490 steps=  482 RMS= 0.82034E-03 Markov E=    -408.2077218     t=   627908.6
Qu     153470 E=     -399.3594670933 steps=  374 RMS= 0.93196E-03 Markov E=    -408.2077218     t=   627909.8
Qu     153471 E=     -402.3352315259 steps=  469 RMS= 0.89739E-03 Markov E=    -408.2077218     t=   627911.3
Qu     153472 E=     -399.9373928784 steps=  681 RMS= 0.83851E-03 Markov E=    -408.2077218     t=   627913.9
Qu     153473 E=     -399.9535099724 steps=  582 RMS= 0.80703E-03 Markov E=    -408.2077218     t=   627916.1
Qu     153474 E=     -401.8012135289 steps=  392 RMS= 0.90383E-03 Markov E=    -408.2077218     t=   627917.3
Qu     153475 E=     -392.9423356741 steps=  493 RMS= 0.93089E-03 Markov E=    -408.2077218     t=   627919.0
Qu     153476 E=     -395.0417873534 steps=  472 RMS= 0.93381E-03 Markov E=    -408.2077218     t=   627920.6
Qu     153477 E=     -374.7502929783 steps=  774 RMS= 0.72053E-03 Markov E=    -408.2077218     t=   627923.8
Qu     153478 E=     -408.2077189899 steps=  335 RMS= 0.86873E-03 Markov E=    -408.2077218     t=   627924.8
Qu     153479 E=     -394.5340667534 steps=  491 RMS= 0.96269E-03 Markov E=    -408.2077190     t=   627926.4
Qu     153480 E=     -408.2077330933 steps=  286 RMS= 0.91141E-03 Markov E=    -408.2077190     t=   627927.2
Qu     153481 E=     -399.9555537156 steps=  686 RMS= 0.74461E-03 Markov E=    -408.2077331     t=   627929.8
Qu     153482 E=     -408.2077231815 steps=  355 RMS= 0.85664E-03 Markov E=    -408.2077331     t=   627930.8
Qu     153483 E=     -399.9535704128 steps=  568 RMS= 0.89499E-03 Markov E=    -408.2077232     t=   627932.9
Qu     153484 E=     -408.2077158284 steps=  349 RMS= 0.87127E-03 Markov E=    -408.2077232     t=   627933.9
Qu     153485 E=     -399.9535121568 steps=  526 RMS= 0.89644E-03 Markov E=    -408.2077158     t=   627935.7
Qu     153486 E=     -407.5693736120 steps=  426 RMS= 0.80025E-03 Markov E=    -408.2077158     t=   627937.1
Qu     153487 E=     -407.5693514327 steps=  307 RMS= 0.91941E-03 Markov E=    -407.5693736     t=   627937.9
Qu     153488 E=     -407.5693214634 steps=  308 RMS= 0.86963E-03 Markov E=    -407.5693514     t=   627938.7
Qu     153489 E=     -399.9609687099 steps=  726 RMS= 0.90957E-03 Markov E=    -407.5693215     t=   627941.7
Qu     153490 E=     -390.2557682171 steps=  608 RMS= 0.87092E-03 Markov E=    -407.5693215     t=   627943.9
Qu     153491 E=     -399.9534515726 steps=  599 RMS= 0.97792E-03 Markov E=    -407.5693215     t=   627946.2
Qu     153492 E=     -407.5693356065 steps=  315 RMS= 0.87121E-03 Markov E=    -407.5693215     t=   627947.0
Qu     153493 E=     -406.0620317007 steps=  436 RMS= 0.98610E-03 Markov E=    -407.5693356     t=   627948.4
WARNING - Quench  153494  did not converge
Qu     153494 E=  1644853.9500701160 steps=10000 RMS= 0.63714     Markov E=    -407.5693356     t=   628003.4
Qu     153495 E=     -388.2336444522 steps=  742 RMS= 0.83765E-03 Markov E=    -407.5693356     t=   628006.3
Qu     153496 E=     -402.8883236790 steps=  480 RMS= 0.97626E-03 Markov E=    -407.5693356     t=   628008.0
Qu     153497 E=     -408.0781217575 steps=  456 RMS= 0.99263E-03 Markov E=    -407.5693356     t=   628009.4
Qu     153498 E=     -408.0781181019 steps=  388 RMS= 0.83812E-03 Markov E=    -408.0781218     t=   628010.6
Qu     153499 E=     -400.6204687490 steps=  933 RMS= 0.80971E-03 Markov E=    -408.0781181     t=   628014.5
Qu     153500 E=     -394.6530568071 steps=  592 RMS= 0.94090E-03 Markov E=    -408.0781181     t=   628016.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     153501 E=     -408.0742940154 steps=  484 RMS= 0.89798E-03 Markov E=    -408.0781181     t=   628018.3
Qu     153502 E=     -405.7144649017 steps=  443 RMS= 0.83728E-03 Markov E=    -408.0742940     t=   628019.7
Qu     153503 E=     -405.7144748014 steps=  426 RMS= 0.89456E-03 Markov E=    -405.7144649     t=   628021.1
Qu     153504 E=     -402.2233356648 steps=  316 RMS= 0.84544E-03 Markov E=    -405.7144748     t=   628021.9
Qu     153505 E=     -396.4151896556 steps=  599 RMS= 0.91668E-03 Markov E=    -402.2233357     t=   628024.2
Qu     153506 E=     -400.8759868526 steps=  502 RMS= 0.91194E-03 Markov E=    -402.2233357     t=   628025.9
Qu     153507 E=     -400.8759771969 steps=  439 RMS= 0.82316E-03 Markov E=    -400.8759869     t=   628027.3
Qu     153508 E=     -406.0321213426 steps=  330 RMS= 0.96151E-03 Markov E=    -400.8759772     t=   628028.2
Qu     153509 E=     -382.9678238162 steps=  611 RMS= 0.80904E-03 Markov E=    -406.0321213     t=   628030.5
Qu     153510 E=     -406.0321385790 steps=  378 RMS= 0.94137E-03 Markov E=    -406.0321213     t=   628031.6
Qu     153511 E=     -398.7199135338 steps=  400 RMS= 0.99225E-03 Markov E=    -406.0321386     t=   628032.8
Qu     153512 E=     -406.0321495522 steps=  755 RMS= 0.91935E-03 Markov E=    -406.0321386     t=   628035.9
Qu     153513 E=     -392.2136233637 steps=  744 RMS= 0.95954E-03 Markov E=    -406.0321496     t=   628038.8
Qu     153514 E=     -406.0321588987 steps=  459 RMS= 0.91601E-03 Markov E=    -406.0321496     t=   628040.4
Qu     153515 E=     -392.2885517294 steps=  610 RMS= 0.84819E-03 Markov E=    -406.0321589     t=   628042.6
Qu     153516 E=     -400.2612674325 steps=  629 RMS= 0.87814E-03 Markov E=    -406.0321589     t=   628045.0
Qu     153517 E=     -400.9086610219 steps=  538 RMS= 0.98367E-03 Markov E=    -406.0321589     t=   628046.9
Qu     153518 E=     -400.9086754669 steps=  529 RMS= 0.73804E-03 Markov E=    -406.0321589     t=   628048.8
Qu     153519 E=     -406.0321520446 steps=  342 RMS= 0.77372E-03 Markov E=    -406.0321589     t=   628049.8
Qu     153520 E=     -400.2612739272 steps=  664 RMS= 0.91805E-03 Markov E=    -406.0321520     t=   628052.4
Qu     153521 E=     -405.6789425706 steps=  476 RMS= 0.88457E-03 Markov E=    -406.0321520     t=   628054.0
Qu     153522 E=     -405.6789493956 steps=  548 RMS= 0.91659E-03 Markov E=    -405.6789426     t=   628055.9
Qu     153523 E=     -384.4866068917 steps=  987 RMS= 0.66409E-03 Markov E=    -405.6789494     t=   628060.3
Qu     153524 E=     -405.6789057185 steps=  662 RMS= 0.83266E-03 Markov E=    -405.6789494     t=   628063.0
Qu     153525 E=     -405.6787896824 steps=  496 RMS= 0.91610E-03 Markov E=    -405.6789057     t=   628064.6
Qu     153526 E=     -394.4527333654 steps=  490 RMS= 0.87893E-03 Markov E=    -405.6787897     t=   628066.3
Qu     153527 E=     -387.2548953779 steps=  395 RMS= 0.73001E-03 Markov E=    -405.6787897     t=   628067.5
Qu     153528 E=     -405.7144700444 steps=  454 RMS= 0.95058E-03 Markov E=    -405.6787897     t=   628068.9
Qu     153529 E=     -405.7144637211 steps=  431 RMS= 0.99493E-03 Markov E=    -405.7144700     t=   628070.3
Qu     153530 E=     -403.3169756912 steps=  357 RMS= 0.92391E-03 Markov E=    -405.7144637     t=   628071.3
Qu     153531 E=     -408.6824040029 steps=  641 RMS= 0.91598E-03 Markov E=    -403.3169757     t=   628073.8
Qu     153532 E=     -407.4014166563 steps=  483 RMS= 0.70591E-03 Markov E=    -408.6824040     t=   628075.4
Qu     153533 E=     -408.2077087078 steps=  438 RMS= 0.88478E-03 Markov E=    -407.4014167     t=   628076.8
Qu     153534 E=     -403.7888892412 steps=  468 RMS= 0.98425E-03 Markov E=    -408.2077087     t=   628078.3
Qu     153535 E=     -394.0783725811 steps=  651 RMS= 0.95711E-03 Markov E=    -408.2077087     t=   628080.9
Qu     153536 E=     -408.2077235114 steps=  349 RMS= 0.89921E-03 Markov E=    -408.2077087     t=   628081.9
Qu     153537 E=     -400.4915472174 steps=  428 RMS= 0.92523E-03 Markov E=    -408.2077235     t=   628083.3
Qu     153538 E=     -410.3808718236 steps=  446 RMS= 0.70707E-03 Markov E=    -408.2077235     t=   628084.7
Qu     153539 E=     -389.9114029708 steps=  628 RMS= 0.74702E-03 Markov E=    -410.3808718     t=   628087.1
Qu     153540 E=     -396.5747798370 steps=  788 RMS= 0.78208E-03 Markov E=    -410.3808718     t=   628090.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153541  did not converge
Qu     153541 E=   418573.1234846680 steps= 5242 RMS= 0.48511E-02 Markov E=    -410.3808718     t=   628119.5
Qu     153542 E=     -388.8504365302 steps=  444 RMS= 0.96408E-03 Markov E=    -410.3808718     t=   628120.9
Qu     153543 E=     -405.3375193540 steps=  420 RMS= 0.88972E-03 Markov E=    -410.3808718     t=   628122.2
Qu     153544 E=     -405.3374848642 steps=  384 RMS= 0.83262E-03 Markov E=    -410.3808718     t=   628123.4
Qu     153545 E=     -410.3808473750 steps=  349 RMS= 0.94715E-03 Markov E=    -410.3808718     t=   628124.4
Qu     153546 E=     -394.1538960143 steps=  381 RMS= 0.64466E-03 Markov E=    -410.3808474     t=   628125.5
Qu     153547 E=     -405.3384814915 steps=  491 RMS= 0.91478E-03 Markov E=    -410.3808474     t=   628127.1
Qu     153548 E=     -395.9151711786 steps=  695 RMS= 0.80798E-03 Markov E=    -410.3808474     t=   628129.9
Qu     153549 E=     -368.7350177456 steps=  902 RMS= 0.85825E-03 Markov E=    -410.3808474     t=   628133.8
Qu     153550 E=     -398.1441133588 steps=  362 RMS= 0.99097E-03 Markov E=    -410.3808474     t=   628134.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153551 E=     -410.3808463045 steps=  353 RMS= 0.99833E-03 Markov E=    -410.3808474     t=   628135.8
Qu     153552 E=     -410.3808621258 steps=  451 RMS= 0.85489E-03 Markov E=    -410.3808463     t=   628137.3
Qu     153553 E=     -405.3375279485 steps=  588 RMS= 0.85748E-03 Markov E=    -410.3808621     t=   628139.4
Qu     153554 E=     -410.3808684814 steps=  347 RMS= 0.67435E-03 Markov E=    -410.3808621     t=   628140.4
Qu     153555 E=     -405.3374968930 steps=  744 RMS= 0.97695E-03 Markov E=    -410.3808685     t=   628143.5
Qu     153556 E=     -405.3375060173 steps=  468 RMS= 0.91356E-03 Markov E=    -410.3808685     t=   628145.0
Qu     153557 E=     -405.3374726775 steps=  747 RMS= 0.73425E-03 Markov E=    -410.3808685     t=   628148.1
Qu     153558 E=     -398.1441242655 steps=  610 RMS= 0.92422E-03 Markov E=    -410.3808685     t=   628150.4
Qu     153559 E=     -394.6754505996 steps=  759 RMS= 0.96209E-03 Markov E=    -410.3808685     t=   628153.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153560  did not converge
Qu     153560 E=   407365.2047848281 steps= 6846 RMS= 0.32919E-01 Markov E=    -410.3808685     t=   628191.8
Qu     153561 E=     -405.3375263789 steps=  592 RMS= 0.90404E-03 Markov E=    -410.3808685     t=   628194.0
Qu     153562 E=     -395.1873083578 steps=  836 RMS= 0.77448E-03 Markov E=    -410.3808685     t=   628197.5
Qu     153563 E=     -405.3375244410 steps=  434 RMS= 0.82242E-03 Markov E=    -410.3808685     t=   628198.9
Qu     153564 E=     -400.2453315491 steps=  419 RMS= 0.91235E-03 Markov E=    -410.3808685     t=   628200.2
Qu     153565 E=     -410.3808423864 steps=  384 RMS= 0.91532E-03 Markov E=    -410.3808685     t=   628201.4
Qu     153566 E=     -384.9257424335 steps=  488 RMS= 0.92615E-03 Markov E=    -410.3808424     t=   628203.0
Qu     153567 E=     -398.1441368853 steps=  479 RMS= 0.71159E-03 Markov E=    -410.3808424     t=   628204.6
Qu     153568 E=     -403.1349555439 steps=  399 RMS= 0.94275E-03 Markov E=    -410.3808424     t=   628205.8
Qu     153569 E=     -410.3808680545 steps=  332 RMS= 0.73603E-03 Markov E=    -410.3808424     t=   628206.8
Qu     153570 E=     -405.3374640185 steps=  500 RMS= 0.71724E-03 Markov E=    -410.3808681     t=   628208.5
Qu     153571 E=     -405.3375203864 steps=  534 RMS= 0.88049E-03 Markov E=    -405.3374640     t=   628210.4
Qu     153572 E=     -400.2588269256 steps=  470 RMS= 0.99316E-03 Markov E=    -405.3375204     t=   628212.0
Qu     153573 E=     -405.3375022222 steps=  412 RMS= 0.79328E-03 Markov E=    -405.3375204     t=   628213.3
Qu     153574 E=     -405.3375195891 steps=  397 RMS= 0.95599E-03 Markov E=    -405.3375022     t=   628214.6
Qu     153575 E=     -395.3056273384 steps=  520 RMS= 0.86227E-03 Markov E=    -405.3375196     t=   628216.4
Qu     153576 E=     -404.6829921790 steps=  426 RMS= 0.96251E-03 Markov E=    -405.3375196     t=   628217.8
Qu     153577 E=     -410.4076963054 steps=  799 RMS= 0.88968E-03 Markov E=    -405.3375196     t=   628221.1
Qu     153578 E=     -400.0495667935 steps=  428 RMS= 0.95704E-03 Markov E=    -410.4076963     t=   628222.5
Qu     153579 E=     -405.3375205891 steps=  470 RMS= 0.99366E-03 Markov E=    -410.4076963     t=   628224.0
Qu     153580 E=     -410.3808708620 steps=  412 RMS= 0.71766E-03 Markov E=    -410.4076963     t=   628225.3
Qu     153581 E=     -410.3808599579 steps=  585 RMS= 0.97631E-03 Markov E=    -410.3808709     t=   628227.5
Qu     153582 E=     -405.3436136965 steps=  469 RMS= 0.62877E-03 Markov E=    -410.3808600     t=   628229.1
Qu     153583 E=     -409.8002653944 steps=  508 RMS= 0.95817E-03 Markov E=    -410.3808600     t=   628230.8
Qu     153584 E=     -405.6789424307 steps=  558 RMS= 0.98950E-03 Markov E=    -409.8002654     t=   628232.9
Qu     153585 E=     -410.3808450834 steps=  390 RMS= 0.92516E-03 Markov E=    -409.8002654     t=   628234.0
Qu     153586 E=     -389.2257991972 steps=  986 RMS= 0.87898E-03 Markov E=    -410.3808451     t=   628238.3
Qu     153587 E=     -392.6193349174 steps= 1366 RMS= 0.97272E-03 Markov E=    -410.3808451     t=   628244.8
Qu     153588 E=     -410.0343201513 steps=  573 RMS= 0.94885E-03 Markov E=    -410.3808451     t=   628246.9
Qu     153589 E=     -410.0342295892 steps=  582 RMS= 0.86735E-03 Markov E=    -410.0343202     t=   628249.1
Qu     153590 E=     -381.6097339965 steps=  780 RMS= 0.68347E-03 Markov E=    -410.0342296     t=   628252.1
Qu     153591 E=     -410.0343199257 steps=  511 RMS= 0.83799E-03 Markov E=    -410.0342296     t=   628253.9
Qu     153592 E=     -410.0343020465 steps=  325 RMS= 0.79599E-03 Markov E=    -410.0343199     t=   628254.8
Qu     153593 E=     -410.0342995612 steps=  372 RMS= 0.96899E-03 Markov E=    -410.0343020     t=   628255.9
Qu     153594 E=     -410.0343186101 steps=  392 RMS= 0.89183E-03 Markov E=    -410.0342996     t=   628257.1
Qu     153595 E=     -405.0761076586 steps=  432 RMS= 0.90289E-03 Markov E=    -410.0343186     t=   628258.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153596  did not converge
Qu     153596 E=   557871.5776077153 steps= 4988 RMS= 0.15644E-01 Markov E=    -410.0343186     t=   628285.5
Qu     153597 E=     -410.0343251262 steps=  400 RMS= 0.88136E-03 Markov E=    -410.0343186     t=   628286.7
Qu     153598 E=     -410.0343312066 steps=  543 RMS= 0.91624E-03 Markov E=    -410.0343251     t=   628288.7
Qu     153599 E=     -410.3808456109 steps=  598 RMS= 0.93240E-03 Markov E=    -410.0343312     t=   628290.9
Qu     153600 E=     -410.3808445430 steps=  354 RMS= 0.85681E-03 Markov E=    -410.3808456     t=   628291.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     153601 E=     -405.3374728217 steps=  466 RMS= 0.88703E-03 Markov E=    -410.3808445     t=   628293.5
Qu     153602 E=     -410.3808117809 steps=  264 RMS= 0.91828E-03 Markov E=    -410.3808445     t=   628294.1
Qu     153603 E=     -405.3375099595 steps=  552 RMS= 0.71947E-03 Markov E=    -410.3808118     t=   628296.1
Qu     153604 E=     -394.5706562114 steps=  714 RMS= 0.45474E-03 Markov E=    -410.3808118     t=   628298.9
Qu     153605 E=     -405.3375223705 steps=  667 RMS= 0.81761E-03 Markov E=    -410.3808118     t=   628301.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153606  did not converge
Qu     153606 E=   557878.8484094853 steps= 6765 RMS= 0.46890E-02 Markov E=    -410.3808118     t=   628338.6
Qu     153607 E=     -405.3375182150 steps=  440 RMS= 0.81045E-03 Markov E=    -410.3808118     t=   628340.0
Qu     153608 E=     -405.3375014163 steps=  403 RMS= 0.99284E-03 Markov E=    -410.3808118     t=   628341.3
Qu     153609 E=     -410.3813218306 steps=  847 RMS= 0.65330E-03 Markov E=    -410.3808118     t=   628344.9
Qu     153610 E=     -405.3375210778 steps=  460 RMS= 0.86233E-03 Markov E=    -410.3813218     t=   628346.4
Qu     153611 E=     -410.3808626775 steps=  335 RMS= 0.90028E-03 Markov E=    -410.3813218     t=   628347.3
Qu     153612 E=     -410.0343288456 steps=  487 RMS= 0.84346E-03 Markov E=    -410.3808627     t=   628349.0
Qu     153613 E=     -399.5627176282 steps=  780 RMS= 0.71574E-03 Markov E=    -410.0343288     t=   628352.3
Qu     153614 E=     -395.7342629287 steps=  672 RMS= 0.99821E-03 Markov E=    -410.0343288     t=   628355.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153615  did not converge
Qu     153615 E=  1740589.0818840990 steps= 9224 RMS= 0.23614E-01 Markov E=    -410.0343288     t=   628405.5
Qu     153616 E=     -410.0343230465 steps=  353 RMS= 0.98889E-03 Markov E=    -410.0343288     t=   628406.5
Qu     153617 E=     -405.0760990408 steps=  446 RMS= 0.87193E-03 Markov E=    -410.0343230     t=   628408.0
Qu     153618 E=     -388.3112223150 steps=  586 RMS= 0.84304E-03 Markov E=    -410.0343230     t=   628410.1
Qu     153619 E=     -410.0343291703 steps=  380 RMS= 0.84137E-03 Markov E=    -410.0343230     t=   628411.2
Qu     153620 E=     -398.0432343420 steps=  395 RMS= 0.98426E-03 Markov E=    -410.0343292     t=   628412.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153621  did not converge
Qu     153621 E=     -389.3883438161 steps=  988 RMS= 0.79225E-01 Markov E=    -410.0343292     t=   628416.9
Qu     153622 E=     -410.0343139561 steps=  332 RMS= 0.85570E-03 Markov E=    -410.0343292     t=   628417.9
Qu     153623 E=     -405.0760959948 steps=  442 RMS= 0.86507E-03 Markov E=    -410.0343140     t=   628419.3
Qu     153624 E=     -410.0343271058 steps=  380 RMS= 0.89559E-03 Markov E=    -410.0343140     t=   628420.4
Qu     153625 E=     -404.8946620287 steps=  361 RMS= 0.88768E-03 Markov E=    -410.0343271     t=   628421.5
Qu     153626 E=     -402.5390016511 steps=  938 RMS= 0.91430E-03 Markov E=    -410.0343271     t=   628425.6
Qu     153627 E=     -410.0342492412 steps=  324 RMS= 0.99262E-03 Markov E=    -410.0343271     t=   628426.5
Qu     153628 E=     -405.0760996733 steps=  445 RMS= 0.98422E-03 Markov E=    -410.0342492     t=   628427.9
Qu     153629 E=     -387.1478116136 steps=  874 RMS= 0.86572E-03 Markov E=    -410.0342492     t=   628431.5
Qu     153630 E=     -406.5738030564 steps=  413 RMS= 0.97356E-03 Markov E=    -410.0342492     t=   628432.8
WARNING - Quench  153631  did not converge
Qu     153631 E=   940233.6183223992 steps=10000 RMS=  1.5421     Markov E=    -406.5738031     t=   628487.6
Qu     153632 E=     -402.3033626994 steps=  460 RMS= 0.88022E-03 Markov E=    -406.5738031     t=   628489.1
Qu     153633 E=   147602.9324043727 steps= 5030 RMS= 0.95526E-03 Markov E=    -406.5738031     t=   628516.2
Qu     153634 E=     -396.9495175879 steps=  460 RMS= 0.97425E-03 Markov E=    -406.5738031     t=   628517.7
Qu     153635 E=     -399.1980051821 steps=  755 RMS= 0.98422E-03 Markov E=    -406.5738031     t=   628520.8
Qu     153636 E=     2104.2486286713 steps=  641 RMS= 0.97295E-03 Markov E=    -406.5738031     t=   628523.2
Qu     153637 E=     -406.5737587108 steps= 1161 RMS= 0.80581E-03 Markov E=    -406.5738031     t=   628528.4
Qu     153638 E=     -406.5738028374 steps=  407 RMS= 0.95972E-03 Markov E=    -406.5737587     t=   628529.6
Qu     153639 E=     -406.5737807615 steps=  367 RMS= 0.92253E-03 Markov E=    -406.5738028     t=   628530.6
Qu     153640 E=     -391.4546311593 steps=  632 RMS= 0.92316E-03 Markov E=    -406.5737808     t=   628533.0
Qu     153641 E=     -402.7092261371 steps=  469 RMS= 0.98532E-03 Markov E=    -406.5737808     t=   628534.6
Qu     153642 E=     -386.3007672085 steps=  573 RMS= 0.91593E-03 Markov E=    -406.5737808     t=   628536.6
Qu     153643 E=     -400.6281766124 steps=  630 RMS= 0.81323E-03 Markov E=    -406.5737808     t=   628539.0
Qu     153644 E=     -402.7092505820 steps=  431 RMS= 0.99246E-03 Markov E=    -406.5737808     t=   628540.4
Qu     153645 E=     -398.2483268160 steps=  550 RMS= 0.95223E-03 Markov E=    -406.5737808     t=   628542.4
Qu     153646 E=     -401.7730347864 steps=  518 RMS= 0.99824E-03 Markov E=    -406.5737808     t=   628544.2
Qu     153647 E=     -402.3119175333 steps=  470 RMS= 0.99566E-03 Markov E=    -406.5737808     t=   628545.7
Qu     153648 E=     -395.7800835269 steps=  742 RMS= 0.92219E-03 Markov E=    -406.5737808     t=   628548.7
Qu     153649 E=     -406.5738847376 steps=  761 RMS= 0.93873E-03 Markov E=    -406.5737808     t=   628551.8
Qu     153650 E=     -402.3033607343 steps=  463 RMS= 0.94848E-03 Markov E=    -406.5738847     t=   628553.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153651 E=     -393.1103979753 steps=  636 RMS= 0.76140E-03 Markov E=    -406.5738847     t=   628555.8
Qu     153652 E=     -402.7127180112 steps=  600 RMS= 0.84341E-03 Markov E=    -406.5738847     t=   628558.0
Qu     153653 E=     -402.7100651495 steps=  788 RMS= 0.89691E-03 Markov E=    -406.5738847     t=   628561.3
Qu     153654 E=     -399.4647035865 steps=  929 RMS= 0.92913E-03 Markov E=    -406.5738847     t=   628565.4
Qu     153655 E=     -396.9495501947 steps=  516 RMS= 0.77866E-03 Markov E=    -406.5738847     t=   628567.2
Qu     153656 E=     -387.9216183038 steps=  685 RMS= 0.99631E-03 Markov E=    -406.5738847     t=   628569.9
WARNING - Quench  153657  did not converge
Qu     153657 E=  1454350.5715228430 steps=10000 RMS=  2.2901     Markov E=    -406.5738847     t=   628625.4
Qu     153658 E=     -402.7092152166 steps=  428 RMS= 0.96315E-03 Markov E=    -406.5738847     t=   628626.7
Qu     153659 E=     -393.9527787026 steps=  431 RMS= 0.92679E-03 Markov E=    -406.5738847     t=   628628.1
Qu     153660 E=     -399.5503851403 steps=  897 RMS= 0.77069E-03 Markov E=    -406.5738847     t=   628631.9
Qu     153661 E=     -389.2604326678 steps=  484 RMS= 0.99580E-03 Markov E=    -406.5738847     t=   628633.5
Qu     153662 E=     -398.0432819506 steps=  377 RMS= 0.88283E-03 Markov E=    -406.5738847     t=   628634.6
Qu     153663 E=     -401.6856356855 steps=  487 RMS= 0.99118E-03 Markov E=    -406.5738847     t=   628636.3
Qu     153664 E=     -401.0603177833 steps=  930 RMS= 0.78521E-03 Markov E=    -406.5738847     t=   628640.3
Qu     153665 E=     -402.3033018865 steps=  457 RMS= 0.97984E-03 Markov E=    -406.5738847     t=   628641.8
Qu     153666 E=     -398.2596093558 steps=  631 RMS= 0.95170E-03 Markov E=    -406.5738847     t=   628644.3
Qu     153667 E=     -406.5738093307 steps=  466 RMS= 0.95466E-03 Markov E=    -406.5738847     t=   628645.8
Qu     153668 E=     -406.5737926173 steps=  376 RMS= 0.91249E-03 Markov E=    -406.5738093     t=   628646.9
Qu     153669 E=     -398.6807450576 steps=  749 RMS= 0.92369E-03 Markov E=    -406.5737926     t=   628650.0
Qu     153670 E=     -371.0635768509 steps=  784 RMS= 0.89316E-03 Markov E=    -406.5737926     t=   628653.3
Qu     153671 E=     -382.5684585517 steps=  740 RMS= 0.78160E-03 Markov E=    -406.5737926     t=   628656.2
Qu     153672 E=     -391.2016154505 steps=  496 RMS= 0.84162E-03 Markov E=    -406.5737926     t=   628657.9
Qu     153673 E=     -383.6244888677 steps=  701 RMS= 0.99941E-03 Markov E=    -406.5737926     t=   628660.7
Qu     153674 E=     -403.6829600083 steps=  392 RMS= 0.98798E-03 Markov E=    -406.5737926     t=   628661.9
Qu     153675 E=     -402.3033433849 steps=  394 RMS= 0.94036E-03 Markov E=    -406.5737926     t=   628663.1
WARNING - Quench  153676  did not converge
Qu     153676 E=   418578.6163348994 steps=10000 RMS= 0.67313     Markov E=    -406.5737926     t=   628718.5
Qu     153677 E=     -363.2520812091 steps=  632 RMS= 0.72307E-03 Markov E=    -406.5737926     t=   628720.9
Qu     153678 E=     -396.4555464517 steps=  476 RMS= 0.86210E-03 Markov E=    -406.5737926     t=   628722.5
Qu     153679 E=     -382.1899117309 steps=  916 RMS= 0.69203E-03 Markov E=    -406.5737926     t=   628726.5
Qu     153680 E=     -406.5738050630 steps=  467 RMS= 0.74862E-03 Markov E=    -406.5737926     t=   628728.0
WARNING - Quench  153681  did not converge
Qu     153681 E=   919925.1475695479 steps=10000 RMS= 0.56077E-01 Markov E=    -406.5738051     t=   628782.8
Qu     153682 E=     -406.5737784636 steps=  374 RMS= 0.92942E-03 Markov E=    -406.5738051     t=   628783.9
Qu     153683 E=     -400.1720447464 steps=  428 RMS= 0.96368E-03 Markov E=    -406.5737785     t=   628785.2
Qu     153684 E=     -402.3033083595 steps=  479 RMS= 0.99639E-03 Markov E=    -406.5737785     t=   628786.8
Qu     153685 E=     -386.5978170894 steps=  838 RMS= 0.94360E-03 Markov E=    -406.5737785     t=   628790.2
Qu     153686 E=     -398.2506805552 steps=  701 RMS= 0.81490E-03 Markov E=    -406.5737785     t=   628793.0
Qu     153687 E=     -402.3033710623 steps=  507 RMS= 0.83774E-03 Markov E=    -406.5737785     t=   628794.8
Qu     153688 E=     -379.6982099187 steps=  456 RMS= 0.89056E-03 Markov E=    -406.5737785     t=   628796.3
Qu     153689 E=     -402.7091455059 steps=  736 RMS= 0.96236E-03 Markov E=    -406.5737785     t=   628799.2
Qu     153690 E=     -402.3033527952 steps=  440 RMS= 0.75531E-03 Markov E=    -406.5737785     t=   628800.7
Qu     153691 E=     -398.0432875553 steps=  474 RMS= 0.81334E-03 Markov E=    -406.5737785     t=   628802.3
Qu     153692 E=     -393.4309697577 steps=  692 RMS= 0.45348E-03 Markov E=    -406.5737785     t=   628805.0
Qu     153693 E=     -391.2618158235 steps=  546 RMS= 0.73656E-03 Markov E=    -406.5737785     t=   628807.0
Qu     153694 E=     -406.5738064961 steps=  355 RMS= 0.80419E-03 Markov E=    -406.5737785     t=   628808.0
Qu     153695 E=     -406.5737863881 steps=  350 RMS= 0.75103E-03 Markov E=    -406.5738065     t=   628809.0
Qu     153696 E=     -398.2483062100 steps=  483 RMS= 0.97973E-03 Markov E=    -406.5737864     t=   628810.6
Qu     153697 E=     -389.9528168005 steps=  735 RMS= 0.79736E-03 Markov E=    -406.5737864     t=   628813.6
Qu     153698 E=     -406.5737743696 steps=  385 RMS= 0.95600E-03 Markov E=    -406.5737864     t=   628814.7
Qu     153699 E=     -398.7612677372 steps=  533 RMS= 0.97782E-03 Markov E=    -406.5737744     t=   628816.6
Qu     153700 E=     -406.5737810761 steps=  369 RMS= 0.83036E-03 Markov E=    -406.5737744     t=   628817.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153701  did not converge
Qu     153701 E=   418148.0006072922 steps= 4797 RMS= 0.54379E-02 Markov E=    -406.5737811     t=   628843.9
Qu     153702 E=     -406.5738161879 steps=  447 RMS= 0.70832E-03 Markov E=    -406.5737811     t=   628845.3
Qu     153703 E=     -406.5737912836 steps=  318 RMS= 0.97079E-03 Markov E=    -406.5738162     t=   628846.2
Qu     153704 E=     -403.1081545838 steps=  593 RMS= 0.69399E-03 Markov E=    -406.5737913     t=   628848.4
Qu     153705 E=     -400.1707034725 steps=  570 RMS= 0.84574E-03 Markov E=    -406.5737913     t=   628850.5
Qu     153706 E=     -406.5738084343 steps=  499 RMS= 0.96477E-03 Markov E=    -406.5737913     t=   628852.2
Qu     153707 E=     -400.0495087452 steps=  347 RMS= 0.93962E-03 Markov E=    -406.5738084     t=   628853.2
Qu     153708 E=     -398.2596501360 steps=  591 RMS= 0.99278E-03 Markov E=    -406.5738084     t=   628855.4
Qu     153709 E=     -392.9421616488 steps=  663 RMS= 0.89602E-03 Markov E=    -406.5738084     t=   628858.0
Qu     153710 E=     -399.8527298720 steps=  912 RMS= 0.93952E-03 Markov E=    -406.5738084     t=   628861.9
Qu     153711 E=     -406.5737855834 steps=  365 RMS= 0.98364E-03 Markov E=    -406.5738084     t=   628862.9
Qu     153712 E=     -406.5738072333 steps=  388 RMS= 0.93991E-03 Markov E=    -406.5737856     t=   628864.1
Qu     153713 E=     -400.2421512859 steps=  513 RMS= 0.92332E-03 Markov E=    -406.5738072     t=   628865.9
Qu     153714 E=     -398.2483336016 steps=  449 RMS= 0.82662E-03 Markov E=    -406.5738072     t=   628867.3
Qu     153715 E=     -398.2483328042 steps=  469 RMS= 0.88519E-03 Markov E=    -406.5738072     t=   628868.8
Qu     153716 E=     -406.5738007334 steps=  395 RMS= 0.86359E-03 Markov E=    -406.5738072     t=   628870.0
Qu     153717 E=     -389.8185368978 steps=  455 RMS= 0.74902E-03 Markov E=    -406.5738007     t=   628871.5
Qu     153718 E=     -406.5737821572 steps=  353 RMS= 0.90674E-03 Markov E=    -406.5738007     t=   628872.5
Qu     153719 E=     -402.3033650841 steps=  367 RMS= 0.91526E-03 Markov E=    -406.5737822     t=   628873.6
Qu     153720 E=     -402.3033374966 steps=  661 RMS= 0.62085E-03 Markov E=    -406.5737822     t=   628876.2
Qu     153721 E=     -387.9214599464 steps=  622 RMS= 0.87120E-03 Markov E=    -406.5737822     t=   628878.6
Qu     153722 E=     -402.7092081616 steps=  507 RMS= 0.94342E-03 Markov E=    -406.5737822     t=   628880.3
Qu     153723 E=     -410.0342986964 steps=  419 RMS= 0.99115E-03 Markov E=    -406.5737822     t=   628881.6
Qu     153724 E=     -410.0343127766 steps=  310 RMS= 0.81612E-03 Markov E=    -410.0342987     t=   628882.5
Qu     153725 E=     -410.0343134262 steps=  418 RMS= 0.92090E-03 Markov E=    -410.0343128     t=   628883.8
Qu     153726 E=     -387.6462134180 steps=  494 RMS= 0.77435E-03 Markov E=    -410.0343134     t=   628885.5
Qu     153727 E=     -386.6168660800 steps= 1155 RMS= 0.92206E-03 Markov E=    -410.0343134     t=   628890.7
WARNING - Quench  153728  did not converge
Qu     153728 E=  4181113.7399398430 steps=10000 RMS=  2.9396     Markov E=    -410.0343134     t=   628945.8
Qu     153729 E=     -395.2735309530 steps=  394 RMS= 0.84235E-03 Markov E=    -410.0343134     t=   628947.0
Qu     153730 E=     -410.0342806216 steps=  324 RMS= 0.97808E-03 Markov E=    -410.0343134     t=   628947.9
Qu     153731 E=     -405.9352561469 steps=  411 RMS= 0.97455E-03 Markov E=    -410.0342806     t=   628949.2
Qu     153732 E=     -405.0760990049 steps=  466 RMS= 0.90036E-03 Markov E=    -410.0342806     t=   628950.7
Qu     153733 E=     -409.4965837926 steps=  419 RMS= 0.97581E-03 Markov E=    -410.0342806     t=   628952.0
Qu     153734 E=     2972.7544312171 steps=  573 RMS= 0.78887E-03 Markov E=    -410.0342806     t=   628954.1
Qu     153735 E=     -405.3375134029 steps=  485 RMS= 0.96983E-03 Markov E=    -410.0342806     t=   628955.8
Qu     153736 E=     -406.0118290414 steps=  788 RMS= 0.88894E-03 Markov E=    -410.0342806     t=   628959.1
Qu     153737 E=     -393.1209838077 steps=  533 RMS= 0.95179E-03 Markov E=    -410.0342806     t=   628961.0
Qu     153738 E=     -384.9993316359 steps=  654 RMS= 0.77111E-03 Markov E=    -410.0342806     t=   628963.6
Qu     153739 E=     -410.0343323679 steps=  429 RMS= 0.91909E-03 Markov E=    -410.0342806     t=   628965.0
Qu     153740 E=     -410.0343118037 steps=  308 RMS= 0.96106E-03 Markov E=    -410.0343324     t=   628965.8
Qu     153741 E=     -410.0343159739 steps=  284 RMS= 0.76855E-03 Markov E=    -410.0343118     t=   628966.6
Qu     153742 E=     -389.3310562346 steps=  745 RMS= 0.99887E-03 Markov E=    -410.0343160     t=   628969.6
Qu     153743 E=     -410.0343663041 steps=  647 RMS= 0.70655E-03 Markov E=    -410.0343160     t=   628972.1
Qu     153744 E=     -406.9779113919 steps=  454 RMS= 0.83398E-03 Markov E=    -410.0343663     t=   628973.5
Qu     153745 E=     -410.0343189795 steps=  418 RMS= 0.93630E-03 Markov E=    -410.0343663     t=   628974.8
Qu     153746 E=     -410.0343372139 steps=  443 RMS= 0.90164E-03 Markov E=    -410.0343190     t=   628976.3
Qu     153747 E=     -400.0117229611 steps=  529 RMS= 0.98187E-03 Markov E=    -410.0343372     t=   628978.1
Qu     153748 E=     -379.1926247494 steps=  503 RMS= 0.97471E-03 Markov E=    -410.0343372     t=   628979.8
Qu     153749 E=     -410.0343125148 steps=  330 RMS= 0.90302E-03 Markov E=    -410.0343372     t=   628980.7
Qu     153750 E=     -406.0118129101 steps=  558 RMS= 0.87397E-03 Markov E=    -410.0343125     t=   628982.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153751 E=     3281.1253299417 steps=  730 RMS= 0.97728E-03 Markov E=    -410.0343125     t=   628985.7
Qu     153752 E=     -405.0761167033 steps=  442 RMS= 0.85630E-03 Markov E=    -410.0343125     t=   628987.1
Qu     153753 E=     -395.4289614864 steps=  850 RMS= 0.96659E-03 Markov E=    -410.0343125     t=   628990.8
Qu     153754 E=     -410.0343359322 steps=  515 RMS= 0.98168E-03 Markov E=    -410.0343125     t=   628992.6
Qu     153755 E=     -405.0760693476 steps=  338 RMS= 0.97301E-03 Markov E=    -410.0343359     t=   628993.5
Qu     153756 E=     -405.0761176582 steps=  583 RMS= 0.92696E-03 Markov E=    -410.0343359     t=   628995.7
Qu     153757 E=     -399.5537964851 steps=  430 RMS= 0.96027E-03 Markov E=    -410.0343359     t=   628997.1
Qu     153758 E=     -405.3375267159 steps=  564 RMS= 0.91851E-03 Markov E=    -410.0343359     t=   628999.1
Qu     153759 E=     -405.0761170095 steps=  446 RMS= 0.64923E-03 Markov E=    -410.0343359     t=   629000.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153760  did not converge
Qu     153760 E=   550019.7053130093 steps= 8472 RMS= 0.15122E-02 Markov E=    -410.0343359     t=   629045.9
Qu     153761 E=     -386.5566326986 steps=  828 RMS= 0.92766E-03 Markov E=    -410.0343359     t=   629049.3
Qu     153762 E=   147609.9082695206 steps= 4223 RMS= 0.95385E-03 Markov E=    -410.0343359     t=   629071.6
Qu     153763 E=     -400.0117566467 steps=  655 RMS= 0.84580E-03 Markov E=    -410.0343359     t=   629074.1
Qu     153764 E=     -401.1168842843 steps=  622 RMS= 0.96937E-03 Markov E=    -410.0343359     t=   629076.5
WARNING - Quench  153765  did not converge
Qu     153765 E=   919926.2437961936 steps=10000 RMS=  1.2346     Markov E=    -410.0343359     t=   629131.1
Qu     153766 E=     -410.0343248156 steps=  499 RMS= 0.94637E-03 Markov E=    -410.0343359     t=   629132.7
Qu     153767 E=     -400.0117330962 steps=  417 RMS= 0.94790E-03 Markov E=    -410.0343248     t=   629134.0
Qu     153768 E=     -396.1106138713 steps=  650 RMS= 0.66740E-03 Markov E=    -410.0343248     t=   629136.5
Qu     153769 E=     -410.0343284976 steps=  362 RMS= 0.77007E-03 Markov E=    -410.0343248     t=   629137.6
Qu     153770 E=     -410.0343243739 steps=  429 RMS= 0.67513E-03 Markov E=    -410.0343285     t=   629138.9
Qu     153771 E=     -405.0760847233 steps=  449 RMS= 0.93549E-03 Markov E=    -410.0343244     t=   629140.3
Qu     153772 E=     -401.8131912454 steps=  726 RMS= 0.99933E-03 Markov E=    -410.0343244     t=   629143.3
Qu     153773 E=     -405.1925129972 steps=  588 RMS= 0.99727E-03 Markov E=    -410.0343244     t=   629145.4
Qu     153774 E=     -395.0896816841 steps=  814 RMS= 0.97455E-03 Markov E=    -410.0343244     t=   629148.8
Qu     153775 E=     -410.0343278478 steps=  370 RMS= 0.72969E-03 Markov E=    -410.0343244     t=   629149.9
Qu     153776 E=     -405.0760118191 steps=  469 RMS= 0.91093E-03 Markov E=    -410.0343278     t=   629151.4
Qu     153777 E=     -400.0120022254 steps=  428 RMS= 0.99187E-03 Markov E=    -410.0343278     t=   629152.7
Qu     153778 E=     -388.0649162707 steps= 1065 RMS= 0.79860E-03 Markov E=    -410.0343278     t=   629157.2
Qu     153779 E=     -410.0342986281 steps=  291 RMS= 0.97152E-03 Markov E=    -410.0343278     t=   629158.0
Qu     153780 E=     -399.5661106120 steps=  989 RMS= 0.68603E-03 Markov E=    -410.0342986     t=   629162.3
Qu     153781 E=     -410.0343575838 steps=  496 RMS= 0.99889E-03 Markov E=    -410.0342986     t=   629164.0
Qu     153782 E=     -410.0342990393 steps=  306 RMS= 0.80696E-03 Markov E=    -410.0343576     t=   629164.8
Qu     153783 E=     -393.7168956777 steps=  662 RMS= 0.77702E-03 Markov E=    -410.0342990     t=   629167.4
Qu     153784 E=     -405.0760714612 steps=  410 RMS= 0.99668E-03 Markov E=    -410.0342990     t=   629168.6
Qu     153785 E=     -408.8153874289 steps=  611 RMS= 0.97045E-03 Markov E=    -410.0342990     t=   629170.8
Qu     153786 E=     -398.0802778214 steps=  963 RMS= 0.73197E-03 Markov E=    -408.8153874     t=   629175.1
Qu     153787 E=     -405.0761043965 steps=  419 RMS= 0.91510E-03 Markov E=    -408.8153874     t=   629176.4
Qu     153788 E=     -405.0760637375 steps=  418 RMS= 0.92489E-03 Markov E=    -405.0761044     t=   629177.7
Qu     153789 E=     -392.6945891592 steps=  536 RMS= 0.86197E-03 Markov E=    -405.0760637     t=   629179.6
Qu     153790 E=     -405.0760962708 steps=  331 RMS= 0.77745E-03 Markov E=    -405.0760637     t=   629180.6
Qu     153791 E=     -405.0760961521 steps=  373 RMS= 0.86522E-03 Markov E=    -405.0760963     t=   629181.7
Qu     153792 E=     -405.0760880728 steps=  315 RMS= 0.86007E-03 Markov E=    -405.0760962     t=   629182.5
Qu     153793 E=     -405.0760898496 steps=  311 RMS= 0.87000E-03 Markov E=    -405.0760881     t=   629183.4
Qu     153794 E=     2981.3543114577 steps=  679 RMS= 0.67177E-03 Markov E=    -405.0760898     t=   629186.0
Qu     153795 E=     -388.1199227899 steps=  414 RMS= 0.91584E-03 Markov E=    -405.0760898     t=   629187.3
Qu     153796 E=     -405.0760812911 steps=  423 RMS= 0.94481E-03 Markov E=    -405.0760898     t=   629188.6
Qu     153797 E=     -405.0761115232 steps=  502 RMS= 0.87773E-03 Markov E=    -405.0760813     t=   629190.3
Qu     153798 E=     -397.9542641554 steps=  450 RMS= 0.90250E-03 Markov E=    -405.0761115     t=   629191.8
Qu     153799 E=     -405.0760906849 steps=  335 RMS= 0.99704E-03 Markov E=    -405.0761115     t=   629192.7
WARNING - Quench  153800  did not converge
Qu     153800 E=  1014868.3429555900 steps=10000 RMS= 0.36846     Markov E=    -405.0760907     t=   629249.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     153801 E=     -405.0760761873 steps=  358 RMS= 0.97990E-03 Markov E=    -405.0760907     t=   629250.1
Qu     153802 E=     -389.6059601419 steps=  437 RMS= 0.90794E-03 Markov E=    -405.0760762     t=   629251.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153803  did not converge
Qu     153803 E=   407367.1511221782 steps= 4620 RMS= 0.10390E-01 Markov E=    -405.0760762     t=   629277.8
Qu     153804 E=     -386.4602470594 steps=  670 RMS= 0.93896E-03 Markov E=    -405.0760762     t=   629280.4
Qu     153805 E=     -405.0761079135 steps=  356 RMS= 0.80370E-03 Markov E=    -405.0760762     t=   629281.4
Qu     153806 E=     -392.7176781797 steps=  586 RMS= 0.92990E-03 Markov E=    -405.0761079     t=   629283.7
Qu     153807 E=   147603.7357076118 steps= 4072 RMS= 0.77480E-03 Markov E=    -405.0761079     t=   629306.5
Qu     153808 E=     -404.5315123591 steps=  714 RMS= 0.99480E-03 Markov E=    -405.0761079     t=   629309.4
Qu     153809 E=     -405.0760819019 steps=  426 RMS= 0.92103E-03 Markov E=    -405.0761079     t=   629310.8
Qu     153810 E=     -393.3606686902 steps=  449 RMS= 0.82447E-03 Markov E=    -405.0760819     t=   629312.3
Qu     153811 E=     -378.6240404274 steps=  665 RMS= 0.73290E-03 Markov E=    -405.0760819     t=   629314.9
Qu     153812 E=     -400.3332503987 steps=  535 RMS= 0.90876E-03 Markov E=    -405.0760819     t=   629316.9
Qu     153813 E=     -410.0569760144 steps=  677 RMS= 0.99584E-03 Markov E=    -405.0760819     t=   629319.7
Qu     153814 E=     -392.5984627969 steps=  650 RMS= 0.74645E-03 Markov E=    -410.0569760     t=   629322.2
Qu     153815 E=     -405.3382595348 steps=  616 RMS= 0.91387E-03 Markov E=    -410.0569760     t=   629324.6
Qu     153816 E=     -378.6276211110 steps=  691 RMS= 0.88101E-03 Markov E=    -410.0569760     t=   629327.4
Qu     153817 E=     -399.5627167017 steps=  867 RMS= 0.96817E-03 Markov E=    -410.0569760     t=   629331.3
Qu     153818 E=     -400.0117373222 steps=  321 RMS= 0.92409E-03 Markov E=    -410.0569760     t=   629332.2
Qu     153819 E=     -376.3227683930 steps=  894 RMS= 0.83258E-03 Markov E=    -410.0569760     t=   629336.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153820  did not converge
Qu     153820 E=   418586.6130914239 steps= 7262 RMS= 0.14980E-02 Markov E=    -410.0569760     t=   629376.7
Qu     153821 E=     -410.0343018078 steps=  295 RMS= 0.96645E-03 Markov E=    -410.0569760     t=   629377.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153822  did not converge
Qu     153822 E=   557881.0723025110 steps= 7067 RMS= 0.59407E-02 Markov E=    -410.0343018     t=   629416.4
Qu     153823 E=     -410.0343241078 steps=  372 RMS= 0.75641E-03 Markov E=    -410.0343018     t=   629417.5
Qu     153824 E=     -405.0760839007 steps=  494 RMS= 0.94150E-03 Markov E=    -410.0343241     t=   629419.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153825  did not converge
Qu     153825 E=   612786.7359444103 steps= 4252 RMS= 0.13864E-01 Markov E=    -410.0343241     t=   629442.5
Qu     153826 E=     -396.6175519354 steps=  570 RMS= 0.93843E-03 Markov E=    -410.0343241     t=   629444.6
Qu     153827 E=     -406.9779004319 steps=  568 RMS= 0.89161E-03 Markov E=    -410.0343241     t=   629446.7
Qu     153828 E=     -388.1630404463 steps=  747 RMS= 0.91271E-03 Markov E=    -410.0343241     t=   629449.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153829  did not converge
Qu     153829 E=   557876.5081995323 steps= 6149 RMS= 0.18471E-01 Markov E=    -410.0343241     t=   629483.8
WARNING - Quench  153830  did not converge
Qu     153830 E=   912843.6279331733 steps=10000 RMS=  12.068     Markov E=    -410.0343241     t=   629537.9
Qu     153831 E=     -396.3783384942 steps=  509 RMS= 0.96600E-03 Markov E=    -410.0343241     t=   629539.6
Qu     153832 E=     -408.6823993182 steps=  331 RMS= 0.74485E-03 Markov E=    -410.0343241     t=   629540.6
Qu     153833 E=     -393.1094809870 steps=  842 RMS= 0.72727E-03 Markov E=    -408.6823993     t=   629544.2
Qu     153834 E=     -405.7144642870 steps=  595 RMS= 0.99886E-03 Markov E=    -408.6823993     t=   629546.5
Qu     153835 E=     -397.8066353298 steps=  451 RMS= 0.89278E-03 Markov E=    -408.6823993     t=   629547.9
Qu     153836 E=     -375.3463962411 steps=  789 RMS= 0.94784E-03 Markov E=    -408.6823993     t=   629551.2
Qu     153837 E=     -405.7144718372 steps=  488 RMS= 0.96456E-03 Markov E=    -408.6823993     t=   629552.9
Qu     153838 E=     -382.5630942650 steps=  801 RMS= 0.83847E-03 Markov E=    -408.6823993     t=   629556.3
Qu     153839 E=     -385.7419951381 steps=  915 RMS= 0.96692E-03 Markov E=    -408.6823993     t=   629560.3
Qu     153840 E=     -376.7626871887 steps=  805 RMS= 0.73547E-03 Markov E=    -408.6823993     t=   629563.8
Qu     153841 E=     -405.6852884755 steps=  780 RMS= 0.93462E-03 Markov E=    -408.6823993     t=   629567.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153842  did not converge
Qu     153842 E=   553409.0557248055 steps= 5506 RMS= 0.67164E-02 Markov E=    -408.6823993     t=   629597.8
Qu     153843 E=     -380.8340604274 steps=  968 RMS= 0.69646E-03 Markov E=    -408.6823993     t=   629602.2
Qu     153844 E=     -391.0616683191 steps=  666 RMS= 0.74265E-03 Markov E=    -408.6823993     t=   629604.7
Qu     153845 E=     -389.6664473900 steps=  698 RMS= 0.96508E-03 Markov E=    -408.6823993     t=   629607.5
Qu     153846 E=     -387.5578697105 steps=  527 RMS= 0.88001E-03 Markov E=    -408.6823993     t=   629609.4
Qu     153847 E=     -405.7144787350 steps=  438 RMS= 0.78825E-03 Markov E=    -408.6823993     t=   629610.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153848  did not converge
Qu     153848 E=   145938.5770118970 steps= 4907 RMS= 0.29054E-02 Markov E=    -408.6823993     t=   629636.7
Qu     153849 E=     -405.7144734998 steps=  527 RMS= 0.76305E-03 Markov E=    -408.6823993     t=   629638.6
Qu     153850 E=     -408.6824082659 steps=  371 RMS= 0.88644E-03 Markov E=    -408.6823993     t=   629639.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153851 E=     -408.6824239297 steps=  330 RMS= 0.95931E-03 Markov E=    -408.6824083     t=   629640.6
Qu     153852 E=     -405.7144760068 steps=  527 RMS= 0.95430E-03 Markov E=    -408.6824239     t=   629642.5
Qu     153853 E=     -405.7259565703 steps=  686 RMS= 0.96261E-03 Markov E=    -405.7144760     t=   629645.1
Qu     153854 E=     -405.7144505864 steps=  270 RMS= 0.83039E-03 Markov E=    -405.7259566     t=   629645.8
Qu     153855 E=     -398.3509384723 steps=  496 RMS= 0.95473E-03 Markov E=    -405.7144506     t=   629647.5
Qu     153856 E=     -405.7162705780 steps=  692 RMS= 0.88730E-03 Markov E=    -405.7144506     t=   629650.3
Qu     153857 E=     -385.8860100518 steps=  455 RMS= 0.98524E-03 Markov E=    -405.7162706     t=   629651.8
Qu     153858 E=     -400.8759593594 steps=  446 RMS= 0.92965E-03 Markov E=    -405.7162706     t=   629653.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153859  did not converge
Qu     153859 E=   971909.1859542711 steps= 9139 RMS= 0.29040E-01 Markov E=    -405.7162706     t=   629704.0
Qu     153860 E=     -400.3341244679 steps=  527 RMS= 0.93140E-03 Markov E=    -405.7162706     t=   629705.9
Qu     153861 E=     -405.7144840514 steps=  457 RMS= 0.86570E-03 Markov E=    -405.7162706     t=   629707.4
Qu     153862 E=     -405.7144713879 steps=  330 RMS= 0.85708E-03 Markov E=    -405.7144841     t=   629708.3
Qu     153863 E=     -405.7144737241 steps=  507 RMS= 0.99690E-03 Markov E=    -405.7144714     t=   629710.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153864  did not converge
Qu     153864 E=   418581.2209209790 steps= 7818 RMS= 0.51733E-02 Markov E=    -405.7144737     t=   629753.5
WARNING - Quench  153865  did not converge
Qu     153865 E=  1740589.8820451600 steps=10000 RMS=  16.157     Markov E=    -405.7144737     t=   629810.0
Qu     153866 E=     -391.7446154661 steps=  618 RMS= 0.81720E-03 Markov E=    -405.7144737     t=   629812.3
Qu     153867 E=     -395.6655641354 steps=  460 RMS= 0.90785E-03 Markov E=    -405.7144737     t=   629813.8
Qu     153868 E=     -405.7144840223 steps=  378 RMS= 0.99748E-03 Markov E=    -405.7144737     t=   629815.0
Qu     153869 E=     -405.7144583911 steps=  452 RMS= 0.92800E-03 Markov E=    -405.7144840     t=   629816.5
Qu     153870 E=     -397.7449899190 steps=  870 RMS= 0.80394E-03 Markov E=    -405.7144584     t=   629820.3
Qu     153871 E=     -405.7144766025 steps=  423 RMS= 0.73315E-03 Markov E=    -405.7144584     t=   629821.6
Qu     153872 E=     -405.7144933574 steps=  790 RMS= 0.66858E-03 Markov E=    -405.7144766     t=   629824.9
Qu     153873 E=     -405.7144809959 steps=  547 RMS= 0.99191E-03 Markov E=    -405.7144934     t=   629826.9
Qu     153874 E=     -400.8771047360 steps=  448 RMS= 0.96649E-03 Markov E=    -405.7144810     t=   629828.3
Qu     153875 E=     -397.1163915273 steps=  441 RMS= 0.96972E-03 Markov E=    -405.7144810     t=   629829.7
Qu     153876 E=     -408.6824237843 steps=  528 RMS= 0.99007E-03 Markov E=    -405.7144810     t=   629831.6
Qu     153877 E=     -388.5378672718 steps=  683 RMS= 0.59048E-03 Markov E=    -408.6824238     t=   629834.3
Qu     153878 E=     -384.3932600402 steps=  653 RMS= 0.86958E-03 Markov E=    -408.6824238     t=   629836.9
WARNING - Quench  153879  did not converge
Qu     153879 E=  1644849.9951994410 steps=10000 RMS= 0.26909E-01 Markov E=    -408.6824238     t=   629893.6
Qu     153880 E=     -405.7144661231 steps=  611 RMS= 0.88052E-03 Markov E=    -408.6824238     t=   629895.9
Qu     153881 E=     -405.2641699014 steps=  471 RMS= 0.96845E-03 Markov E=    -408.6824238     t=   629897.5
Qu     153882 E=     -391.7446350863 steps= 1160 RMS= 0.61843E-03 Markov E=    -408.6824238     t=   629902.8
Qu     153883 E=     -400.1017631603 steps= 1243 RMS= 0.73007E-03 Markov E=    -408.6824238     t=   629908.5
Qu     153884 E=     -387.2322791552 steps=  517 RMS= 0.71517E-03 Markov E=    -408.6824238     t=   629910.3
Qu     153885 E=     -405.5998102864 steps=  784 RMS= 0.99873E-03 Markov E=    -408.6824238     t=   629913.5
Qu     153886 E=     -388.5183199492 steps=  619 RMS= 0.63149E-03 Markov E=    -408.6824238     t=   629915.9
Qu     153887 E=     -394.6338580695 steps=  561 RMS= 0.76991E-03 Markov E=    -408.6824238     t=   629917.9
Qu     153888 E=     -393.8085704826 steps=  549 RMS= 0.92939E-03 Markov E=    -408.6824238     t=   629919.9
Qu     153889 E=     -389.0584410026 steps=  548 RMS= 0.90400E-03 Markov E=    -408.6824238     t=   629921.9
Qu     153890 E=     -385.5696069691 steps=  666 RMS= 0.87157E-03 Markov E=    -408.6824238     t=   629924.6
Qu     153891 E=     -408.6823967130 steps=  407 RMS= 0.91851E-03 Markov E=    -408.6824238     t=   629925.8
Qu     153892 E=     -390.8675717575 steps=  643 RMS= 0.81547E-03 Markov E=    -408.6823967     t=   629928.3
Qu     153893 E=     -408.6823970603 steps=  350 RMS= 0.97245E-03 Markov E=    -408.6823967     t=   629929.3
Qu     153894 E=     -408.6824031854 steps=  346 RMS= 0.80189E-03 Markov E=    -408.6823971     t=   629930.3
Qu     153895 E=     -383.2800664954 steps=  756 RMS= 0.60505E-03 Markov E=    -408.6824032     t=   629933.4
Qu     153896 E=     -405.7144679210 steps=  677 RMS= 0.87854E-03 Markov E=    -408.6824032     t=   629936.1
Qu     153897 E=     -396.3819258343 steps=  502 RMS= 0.85377E-03 Markov E=    -408.6824032     t=   629937.8
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153898  did not converge
Qu     153898 E=   418578.8634919196 steps= 6471 RMS= 0.82831E-02 Markov E=    -408.6824032     t=   629974.3
Qu     153899 E=     -405.7282504100 steps=  676 RMS= 0.98575E-03 Markov E=    -408.6824032     t=   629977.0
Qu     153900 E=     -408.6824232490 steps=  476 RMS= 0.74613E-03 Markov E=    -408.6824032     t=   629978.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     153901 E=     -396.3810418732 steps=  595 RMS= 0.77839E-03 Markov E=    -408.6824232     t=   629981.0
Qu     153902 E=     -410.0343311639 steps=  387 RMS= 0.84631E-03 Markov E=    -408.6824232     t=   629982.2
Qu     153903 E=     -405.0761184946 steps=  355 RMS= 0.78269E-03 Markov E=    -410.0343312     t=   629983.3
Qu     153904 E=     3269.7688920397 steps=  601 RMS= 0.97437E-03 Markov E=    -410.0343312     t=   629985.6
Qu     153905 E=     -400.0117566593 steps=  482 RMS= 0.94959E-03 Markov E=    -410.0343312     t=   629987.3
Qu     153906 E=     -384.7489466184 steps=  446 RMS= 0.89065E-03 Markov E=    -410.0343312     t=   629988.7
Qu     153907 E=     -410.0343294834 steps=  473 RMS= 0.82434E-03 Markov E=    -410.0343312     t=   629990.3
Qu     153908 E=     -405.0760746229 steps=  439 RMS= 0.79463E-03 Markov E=    -410.0343295     t=   629991.7
Qu     153909 E=     -410.0363938159 steps=  988 RMS= 0.98028E-03 Markov E=    -410.0343295     t=   629996.1
Qu     153910 E=     -405.0761097695 steps=  516 RMS= 0.80308E-03 Markov E=    -410.0363938     t=   629997.9
Qu     153911 E=     -388.9504777438 steps=  809 RMS= 0.55987E-03 Markov E=    -410.0363938     t=   630001.2
Qu     153912 E=     -384.1390391974 steps= 1305 RMS= 0.73278E-03 Markov E=    -410.0363938     t=   630007.0
Qu     153913 E=     -410.0343331573 steps=  363 RMS= 0.85151E-03 Markov E=    -410.0363938     t=   630008.1
Qu     153914 E=     -400.0117432506 steps=  373 RMS= 0.92988E-03 Markov E=    -410.0343332     t=   630009.2
Qu     153915 E=     -405.0760971317 steps=  515 RMS= 0.99813E-03 Markov E=    -410.0343332     t=   630011.1
Qu     153916 E=     -405.3375373239 steps=  493 RMS= 0.88690E-03 Markov E=    -410.0343332     t=   630012.8
Qu     153917 E=     -394.8267121955 steps=  426 RMS= 0.85043E-03 Markov E=    -410.0343332     t=   630014.2
Qu     153918 E=     -410.0126563665 steps=  900 RMS= 0.80999E-03 Markov E=    -410.0343332     t=   630018.2
Qu     153919 E=     -410.0343350954 steps=  704 RMS= 0.80810E-03 Markov E=    -410.0126564     t=   630021.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153920  did not converge
Qu     153920 E=   557881.0536328378 steps= 6443 RMS= 0.19211E-01 Markov E=    -410.0343351     t=   630057.0
Qu     153921 E=     -410.0343053497 steps=  367 RMS= 0.91670E-03 Markov E=    -410.0343351     t=   630058.1
Qu     153922 E=     -387.0920286652 steps=  716 RMS= 0.98413E-03 Markov E=    -410.0343053     t=   630060.9
Qu     153923 E=     -395.7748236599 steps=  427 RMS= 0.81714E-03 Markov E=    -410.0343053     t=   630062.3
Qu     153924 E=     -410.0343707229 steps=  590 RMS= 0.96686E-03 Markov E=    -410.0343053     t=   630064.4
Qu     153925 E=     -405.3471824893 steps=  809 RMS= 0.74750E-03 Markov E=    -410.0343707     t=   630067.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153926  did not converge
Qu     153926 E=   557881.9018736465 steps= 5784 RMS= 0.45717E-01 Markov E=    -410.0343707     t=   630099.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153927  did not converge
Qu     153927 E=   418575.3607296181 steps= 7837 RMS= 0.27330E-02 Markov E=    -410.0343707     t=   630142.8
Qu     153928 E=     -403.1409680966 steps=  774 RMS= 0.95980E-03 Markov E=    -410.0343707     t=   630146.1
Qu     153929 E=     -405.0644060655 steps=  714 RMS= 0.89848E-03 Markov E=    -410.0343707     t=   630148.9
Qu     153930 E=     -405.3316203505 steps=  711 RMS= 0.81632E-03 Markov E=    -410.0343707     t=   630151.7
Qu     153931 E=     -410.4072155212 steps=  633 RMS= 0.98815E-03 Markov E=    -405.3316204     t=   630154.1
Qu     153932 E=     -405.3374882910 steps=  415 RMS= 0.96533E-03 Markov E=    -410.4072155     t=   630155.4
Qu     153933 E=     -410.3813200857 steps=  602 RMS= 0.81290E-03 Markov E=    -410.4072155     t=   630157.6
Qu     153934 E=     -396.7391062683 steps=  614 RMS= 0.98613E-03 Markov E=    -410.3813201     t=   630159.9
Qu     153935 E=     -395.4999430138 steps=  891 RMS= 0.99398E-03 Markov E=    -410.3813201     t=   630163.5
Qu     153936 E=     -382.8270523905 steps=  541 RMS= 0.87094E-03 Markov E=    -410.3813201     t=   630165.4
Qu     153937 E=     -410.3808336525 steps=  355 RMS= 0.99035E-03 Markov E=    -410.3813201     t=   630166.4
Qu     153938 E=     -405.3375112498 steps=  429 RMS= 0.96725E-03 Markov E=    -410.3808337     t=   630167.8
Qu     153939 E=     2103.9500991459 steps=  538 RMS= 0.87620E-03 Markov E=    -410.3808337     t=   630169.6
Qu     153940 E=     -391.5094947199 steps=  593 RMS= 0.90014E-03 Markov E=    -410.3808337     t=   630171.8
Qu     153941 E=     -410.3809225842 steps=  808 RMS= 0.94274E-03 Markov E=    -410.3808337     t=   630175.2
Qu     153942 E=     -405.3375151399 steps=  401 RMS= 0.82793E-03 Markov E=    -410.3809226     t=   630176.4
Qu     153943 E=     -403.1349731721 steps=  502 RMS= 0.98234E-03 Markov E=    -410.3809226     t=   630178.1
Qu     153944 E=     -398.1441274930 steps=  486 RMS= 0.86186E-03 Markov E=    -410.3809226     t=   630179.8
Qu     153945 E=     -410.3808515905 steps=  394 RMS= 0.89234E-03 Markov E=    -410.3809226     t=   630181.0
Qu     153946 E=     -405.3411879882 steps=  656 RMS= 0.96366E-03 Markov E=    -410.3808516     t=   630183.5
Qu     153947 E=     -397.0818908158 steps=  746 RMS= 0.98774E-03 Markov E=    -410.3808516     t=   630186.6
Qu     153948 E=     -405.3374949112 steps=  420 RMS= 0.94087E-03 Markov E=    -410.3808516     t=   630187.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153949  did not converge
Qu     153949 E=   407372.6816527158 steps= 6279 RMS= 0.81655E-02 Markov E=    -410.3808516     t=   630222.5
Qu     153950 E=     -410.3808433569 steps=  356 RMS= 0.96968E-03 Markov E=    -410.3808516     t=   630223.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     153951 E=     -405.3466975856 steps=  586 RMS= 0.83256E-03 Markov E=    -410.3808434     t=   630225.7
Qu     153952 E=     -396.0014809061 steps=  661 RMS= 0.83034E-03 Markov E=    -410.3808434     t=   630228.3
Qu     153953 E=     -398.1442595069 steps=  652 RMS= 0.83495E-03 Markov E=    -410.3808434     t=   630230.7
Qu     153954 E=     -393.3832126946 steps=  644 RMS= 0.99094E-03 Markov E=    -410.3808434     t=   630233.2
Qu     153955 E=     -398.1441129830 steps=  566 RMS= 0.99689E-03 Markov E=    -410.3808434     t=   630235.2
Qu     153956 E=     -410.3808193476 steps=  606 RMS= 0.96528E-03 Markov E=    -410.3808434     t=   630237.5
Qu     153957 E=     -394.3225119764 steps=  421 RMS= 0.96806E-03 Markov E=    -410.3808193     t=   630238.8
Qu     153958 E=     -410.3808438795 steps=  335 RMS= 0.89780E-03 Markov E=    -410.3808193     t=   630239.8
Qu     153959 E=     -393.2335698164 steps=  489 RMS= 0.91313E-03 Markov E=    -410.3808439     t=   630241.4
Qu     153960 E=     -405.3375168331 steps=  685 RMS= 0.77444E-03 Markov E=    -410.3808439     t=   630244.1
Qu     153961 E=     -410.3808645363 steps=  359 RMS= 0.95873E-03 Markov E=    -410.3808439     t=   630245.2
Qu     153962 E=     -410.3808688877 steps=  467 RMS= 0.87080E-03 Markov E=    -410.3808645     t=   630246.7
Qu     153963 E=     -405.3375025022 steps=  462 RMS= 0.91745E-03 Markov E=    -410.3808689     t=   630248.2
Qu     153964 E=     -381.9334980039 steps=  718 RMS= 0.97995E-03 Markov E=    -410.3808689     t=   630251.2
Qu     153965 E=     -394.4722768432 steps=  636 RMS= 0.93789E-03 Markov E=    -410.3808689     t=   630253.7
Qu     153966 E=     -380.8441970390 steps=  688 RMS= 0.85098E-03 Markov E=    -410.3808689     t=   630256.4
Qu     153967 E=     -410.3808581477 steps=  402 RMS= 0.94485E-03 Markov E=    -410.3808689     t=   630257.6
Qu     153968 E=     -410.3808664240 steps=  349 RMS= 0.75233E-03 Markov E=    -410.3808581     t=   630258.6
Qu     153969 E=     -384.2139940122 steps=  708 RMS= 0.95992E-03 Markov E=    -410.3808664     t=   630261.5
Qu     153970 E=     -410.3808528287 steps=  386 RMS= 0.75602E-03 Markov E=    -410.3808664     t=   630262.6
Qu     153971 E=     -398.1440964271 steps=  372 RMS= 0.96404E-03 Markov E=    -410.3808528     t=   630263.7
Qu     153972 E=     -410.3808542720 steps=  376 RMS= 0.89637E-03 Markov E=    -410.3808528     t=   630264.8
Qu     153973 E=     -410.3808631840 steps=  318 RMS= 0.95644E-03 Markov E=    -410.3808543     t=   630265.7
Qu     153974 E=     -405.1885340947 steps=  634 RMS= 0.91067E-03 Markov E=    -410.3808632     t=   630268.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  153975  did not converge
Qu     153975 E=     -386.8399717152 steps=  988 RMS= 0.17567     Markov E=    -410.3808632     t=   630272.3
Qu     153976 E=     -410.3808351584 steps=  340 RMS= 0.86766E-03 Markov E=    -410.3808632     t=   630273.3
Qu     153977 E=     -391.0408647530 steps=  758 RMS= 0.95975E-03 Markov E=    -410.3808352     t=   630276.4
Qu     153978 E=     -410.3808676307 steps=  403 RMS= 0.87474E-03 Markov E=    -410.3808352     t=   630277.6
Qu     153979 E=     -405.3374587256 steps=  407 RMS= 0.96012E-03 Markov E=    -410.3808676     t=   630278.9
Qu     153980 E=     -382.5055884284 steps=  901 RMS= 0.90340E-03 Markov E=    -410.3808676     t=   630282.8
Qu     153981 E=     -410.3808301391 steps=  281 RMS= 0.96756E-03 Markov E=    -410.3808676     t=   630283.5
Qu     153982 E=     -405.3375112154 steps=  350 RMS= 0.98118E-03 Markov E=    -410.3808301     t=   630284.5
Qu     153983 E=     -410.3808666796 steps=  356 RMS= 0.73377E-03 Markov E=    -410.3808301     t=   630285.5
Qu     153984 E=     -399.5289153796 steps=  805 RMS= 0.80612E-03 Markov E=    -410.3808667     t=   630288.9
Qu     153985 E=     -405.3375028526 steps=  391 RMS= 0.99121E-03 Markov E=    -410.3808667     t=   630290.1
Qu     153986 E=     -410.3808244955 steps=  405 RMS= 0.95246E-03 Markov E=    -410.3808667     t=   630291.3
Qu     153987 E=     -395.4418365455 steps=  636 RMS= 0.99742E-03 Markov E=    -410.3808245     t=   630293.8
Qu     153988 E=     -398.1441213398 steps=  379 RMS= 0.99629E-03 Markov E=    -410.3808245     t=   630294.9
Qu     153989 E=     -394.4083541618 steps=  341 RMS= 0.98835E-03 Markov E=    -410.3808245     t=   630295.8
Qu     153990 E=     -405.3375118148 steps=  426 RMS= 0.90553E-03 Markov E=    -410.3808245     t=   630297.2
Qu     153991 E=     -387.8753599148 steps=  724 RMS= 0.72256E-03 Markov E=    -410.3808245     t=   630300.1
Qu     153992 E=     -399.5421826126 steps=  827 RMS= 0.72562E-03 Markov E=    -410.3808245     t=   630303.5
Qu     153993 E=     -405.3404496802 steps=  602 RMS= 0.86491E-03 Markov E=    -410.3808245     t=   630305.8
Qu     153994 E=     -394.5739435346 steps=  806 RMS= 0.91533E-03 Markov E=    -410.3808245     t=   630309.1
Qu     153995 E=     -410.0343228930 steps=  392 RMS= 0.77825E-03 Markov E=    -410.3808245     t=   630310.3
Qu     153996 E=     -410.0343055755 steps=  321 RMS= 0.95836E-03 Markov E=    -410.0343229     t=   630311.1
Qu     153997 E=     -405.0760963642 steps=  431 RMS= 0.98626E-03 Markov E=    -410.0343056     t=   630312.5
Qu     153998 E=     -371.4385737788 steps= 1004 RMS= 0.89166E-03 Markov E=    -410.0343056     t=   630316.7
Qu     153999 E=     -410.0343151329 steps=  478 RMS= 0.90088E-03 Markov E=    -410.0343056     t=   630318.3
Qu     154000 E=     -405.0761130433 steps=  457 RMS= 0.83083E-03 Markov E=    -410.0343151     t=   630319.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     154001 E=     -405.3433064245 steps=  716 RMS= 0.89608E-03 Markov E=    -410.0343151     t=   630322.7
Qu     154002 E=     -404.3802256177 steps=  419 RMS= 0.94048E-03 Markov E=    -410.0343151     t=   630324.0
Qu     154003 E=     -394.4520377166 steps=  505 RMS= 0.90290E-03 Markov E=    -410.0343151     t=   630325.8
Qu     154004 E=     -410.0343231838 steps=  406 RMS= 0.92548E-03 Markov E=    -410.0343151     t=   630327.0
Qu     154005 E=     -390.3636689178 steps=  581 RMS= 0.85581E-03 Markov E=    -410.0343232     t=   630329.2
Qu     154006 E=     -410.0343118027 steps=  513 RMS= 0.97958E-03 Markov E=    -410.0343232     t=   630331.0
Qu     154007 E=     -405.0761216824 steps=  525 RMS= 0.92859E-03 Markov E=    -410.0343118     t=   630332.8
Qu     154008 E=     -401.7491586569 steps=  517 RMS= 0.94360E-03 Markov E=    -410.0343118     t=   630334.6
Qu     154009 E=     -402.1342254946 steps=  447 RMS= 0.86635E-03 Markov E=    -410.0343118     t=   630336.1
Qu     154010 E=     -410.0343431486 steps=  614 RMS= 0.92012E-03 Markov E=    -410.0343118     t=   630338.5
Qu     154011 E=     -410.0343299479 steps=  426 RMS= 0.99178E-03 Markov E=    -410.0343431     t=   630339.9
Qu     154012 E=     -405.0761149878 steps=  479 RMS= 0.88762E-03 Markov E=    -410.0343299     t=   630341.5
Qu     154013 E=     -405.3375240310 steps=  416 RMS= 0.84199E-03 Markov E=    -410.0343299     t=   630342.8
Qu     154014 E=     -403.6829534426 steps=  388 RMS= 0.88289E-03 Markov E=    -410.0343299     t=   630344.0
Qu     154015 E=     -410.0343167365 steps=  365 RMS= 0.96719E-03 Markov E=    -410.0343299     t=   630345.1
Qu     154016 E=     -391.2107579026 steps=  766 RMS= 0.91708E-03 Markov E=    -410.0343167     t=   630348.3
Qu     154017 E=     -390.5144616073 steps=  516 RMS= 0.81756E-03 Markov E=    -410.0343167     t=   630350.1
Qu     154018 E=     -408.6823931215 steps=  389 RMS= 0.97486E-03 Markov E=    -410.0343167     t=   630351.3
Qu     154019 E=     -410.0343293088 steps=  340 RMS= 0.80524E-03 Markov E=    -410.0343167     t=   630352.3
Qu     154020 E=     -400.3345519810 steps=  603 RMS= 0.67983E-03 Markov E=    -410.0343293     t=   630354.5
Qu     154021 E=     -374.5844440152 steps=  645 RMS= 0.99858E-03 Markov E=    -410.0343293     t=   630357.0
Qu     154022 E=     -410.0343239830 steps=  485 RMS= 0.99083E-03 Markov E=    -410.0343293     t=   630358.7
Qu     154023 E=     -410.0343368854 steps=  328 RMS= 0.99315E-03 Markov E=    -410.0343240     t=   630359.6
Qu     154024 E=     -405.0760997225 steps=  470 RMS= 0.95662E-03 Markov E=    -410.0343369     t=   630361.1
Qu     154025 E=     -410.0343301004 steps=  624 RMS= 0.90030E-03 Markov E=    -410.0343369     t=   630363.6
Qu     154026 E=     -388.1108664527 steps=  509 RMS= 0.91375E-03 Markov E=    -410.0343301     t=   630365.4
Qu     154027 E=     -410.0343271611 steps=  585 RMS= 0.84209E-03 Markov E=    -410.0343301     t=   630367.6
Qu     154028 E=     -410.0343069081 steps=  339 RMS= 0.97080E-03 Markov E=    -410.0343272     t=   630368.6
Qu     154029 E=     -410.0343257711 steps=  401 RMS= 0.73666E-03 Markov E=    -410.0343069     t=   630369.8
Qu     154030 E=     -402.7092544231 steps=  392 RMS= 0.84870E-03 Markov E=    -410.0343258     t=   630371.0
WARNING - Quench  154031  did not converge
Qu     154031 E=   940278.8147587748 steps=10000 RMS=  1.1834     Markov E=    -410.0343258     t=   630425.8
Qu     154032 E=     -395.2364235299 steps=  829 RMS= 0.88164E-03 Markov E=    -410.0343258     t=   630429.4
Qu     154033 E=     -406.9779158786 steps=  380 RMS= 0.75377E-03 Markov E=    -410.0343258     t=   630430.5
WARNING - Quench  154034  did not converge
Qu     154034 E=   940245.5799308271 steps=10000 RMS=  1.3238     Markov E=    -410.0343258     t=   630486.0
Qu     154035 E=     -400.6535127959 steps=  410 RMS= 0.92211E-03 Markov E=    -410.0343258     t=   630487.3
Qu     154036 E=     -410.0343276953 steps=  341 RMS= 0.95939E-03 Markov E=    -410.0343258     t=   630488.2
Qu     154037 E=     -410.0343209124 steps=  426 RMS= 0.94345E-03 Markov E=    -410.0343277     t=   630489.6
Qu     154038 E=     -400.0117179377 steps=  350 RMS= 0.84220E-03 Markov E=    -410.0343209     t=   630490.6
Qu     154039 E=     -406.9778969792 steps=  422 RMS= 0.73696E-03 Markov E=    -410.0343209     t=   630491.9
Qu     154040 E=     -393.6942520945 steps=  388 RMS= 0.95590E-03 Markov E=    -410.0343209     t=   630493.1
Qu     154041 E=     -404.2339134013 steps=  485 RMS= 0.95797E-03 Markov E=    -410.0343209     t=   630494.7
Qu     154042 E=     -410.0343187653 steps=  372 RMS= 0.95373E-03 Markov E=    -410.0343209     t=   630495.8
Qu     154043 E=     -392.2113267843 steps=  461 RMS= 0.88241E-03 Markov E=    -410.0343188     t=   630497.3
Qu     154044 E=     -383.3021339344 steps=  531 RMS= 0.86956E-03 Markov E=    -410.0343188     t=   630499.2
WARNING - Quench  154045  did not converge
Qu     154045 E=   919926.7629403062 steps=10000 RMS=  1.3045     Markov E=    -410.0343188     t=   630554.1
Qu     154046 E=     -389.6238434190 steps=  814 RMS= 0.78347E-03 Markov E=    -410.0343188     t=   630557.6
Qu     154047 E=     -400.0117501385 steps=  379 RMS= 0.91520E-03 Markov E=    -410.0343188     t=   630558.9
Qu     154048 E=     -390.9639942574 steps=  745 RMS= 0.39539E-03 Markov E=    -410.0343188     t=   630561.9
Qu     154049 E=     -401.8615615519 steps=  699 RMS= 0.88578E-03 Markov E=    -410.0343188     t=   630564.7
Qu     154050 E=     -374.0610921948 steps= 1064 RMS= 0.81558E-03 Markov E=    -410.0343188     t=   630569.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     154051 E=     -410.0343304358 steps=  509 RMS= 0.97902E-03 Markov E=    -410.0343188     t=   630571.1
Qu     154052 E=     -400.0151438200 steps=  515 RMS= 0.81363E-03 Markov E=    -410.0343304     t=   630572.9
Qu     154053 E=     -405.0761077583 steps=  620 RMS= 0.90878E-03 Markov E=    -410.0343304     t=   630575.3
Qu     154054 E=     -410.0343136422 steps=  407 RMS= 0.80576E-03 Markov E=    -410.0343304     t=   630576.6
Qu     154055 E=     -394.2599763915 steps=  595 RMS= 0.89817E-03 Markov E=    -410.0343136     t=   630578.8
Qu     154056 E=     -389.6556299320 steps=  694 RMS= 0.86970E-03 Markov E=    -410.0343136     t=   630581.6
Qu     154057 E=     -405.7144755857 steps=  677 RMS= 0.99252E-03 Markov E=    -410.0343136     t=   630584.3
Qu     154058 E=     -398.2069644648 steps=  485 RMS= 0.98923E-03 Markov E=    -410.0343136     t=   630586.0
Qu     154059 E=     -410.0343175087 steps=  318 RMS= 0.88500E-03 Markov E=    -410.0343136     t=   630586.9
Qu     154060 E=     -400.0220825722 steps=  551 RMS= 0.90875E-03 Markov E=    -410.0343175     t=   630589.0
Qu     154061 E=     -405.0760879692 steps=  411 RMS= 0.86163E-03 Markov E=    -410.0343175     t=   630590.2
Qu     154062 E=     -384.7587270548 steps=  489 RMS= 0.92297E-03 Markov E=    -410.0343175     t=   630591.9
Qu     154063 E=     -376.8274235008 steps=  709 RMS= 0.52532E-03 Markov E=    -410.0343175     t=   630594.8
Qu     154064 E=     -405.0761015473 steps=  366 RMS= 0.85259E-03 Markov E=    -410.0343175     t=   630595.9
Qu     154065 E=     -410.0343230979 steps=  270 RMS= 0.97690E-03 Markov E=    -410.0343175     t=   630596.6
Qu     154066 E=     -408.6823658349 steps=  396 RMS= 0.97122E-03 Markov E=    -410.0343231     t=   630597.8
Qu     154067 E=     -405.0761162490 steps=  553 RMS= 0.89196E-03 Markov E=    -410.0343231     t=   630599.8
Qu     154068 E=     -410.0343075111 steps=  442 RMS= 0.87458E-03 Markov E=    -410.0343231     t=   630601.2
Qu     154069 E=     -405.0761142308 steps=  453 RMS= 0.85447E-03 Markov E=    -410.0343075     t=   630602.7
Qu     154070 E=     -406.9779062099 steps=  519 RMS= 0.98199E-03 Markov E=    -410.0343075     t=   630604.5
Qu     154071 E=     -400.3345332324 steps=  396 RMS= 0.73495E-03 Markov E=    -406.9779062     t=   630605.7
Qu     154072 E=     -399.2954087387 steps=  428 RMS= 0.77300E-03 Markov E=    -406.9779062     t=   630607.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154073  did not converge
Qu     154073 E=   919924.8530859340 steps= 9194 RMS= 0.73306E-01 Markov E=    -406.9779062     t=   630657.1
Qu     154074 E=     -397.2704072090 steps=  758 RMS= 0.76168E-03 Markov E=    -406.9779062     t=   630660.2
Qu     154075 E=     -406.9778448959 steps=  303 RMS= 0.89628E-03 Markov E=    -406.9779062     t=   630661.0
Qu     154076 E=     -394.4559321796 steps=  419 RMS= 0.93825E-03 Markov E=    -406.9778449     t=   630662.3
Qu     154077 E=     -406.9778858507 steps=  360 RMS= 0.98119E-03 Markov E=    -406.9778449     t=   630663.4
Qu     154078 E=     -391.8480602106 steps=  556 RMS= 0.98945E-03 Markov E=    -406.9778859     t=   630665.4
Qu     154079 E=     -399.0167991406 steps=  445 RMS= 0.78020E-03 Markov E=    -406.9778859     t=   630666.8
Qu     154080 E=     -406.9779020327 steps=  445 RMS= 0.96720E-03 Markov E=    -406.9778859     t=   630668.3
Qu     154081 E=     -395.9552458100 steps=  390 RMS= 0.94594E-03 Markov E=    -406.9779020     t=   630669.4
Qu     154082 E=     -399.0168036136 steps=  581 RMS= 0.84747E-03 Markov E=    -406.9779020     t=   630671.6
Qu     154083 E=     -388.9544868966 steps=  892 RMS= 0.38141E-03 Markov E=    -406.9779020     t=   630675.5
Qu     154084 E=     2095.8662978423 steps=  967 RMS= 0.89926E-03 Markov E=    -406.9779020     t=   630679.8
Qu     154085 E=     -398.4827423072 steps=  415 RMS= 0.95629E-03 Markov E=    -406.9779020     t=   630681.1
Qu     154086 E=     -400.9433174260 steps=  497 RMS= 0.79078E-03 Markov E=    -406.9779020     t=   630682.8
Qu     154087 E=     -406.9779074146 steps=  372 RMS= 0.91712E-03 Markov E=    -406.9779020     t=   630683.9
Qu     154088 E=     -398.9107344146 steps=  613 RMS= 0.79479E-03 Markov E=    -406.9779074     t=   630686.3
Qu     154089 E=     -400.3345357649 steps=  385 RMS= 0.93412E-03 Markov E=    -406.9779074     t=   630687.4
Qu     154090 E=     -388.0700332066 steps=  740 RMS= 0.86286E-03 Markov E=    -406.9779074     t=   630690.4
Qu     154091 E=     -400.3345335668 steps=  462 RMS= 0.91883E-03 Markov E=    -406.9779074     t=   630691.9
Qu     154092 E=     -398.9129499035 steps=  611 RMS= 0.65113E-03 Markov E=    -406.9779074     t=   630694.2
Qu     154093 E=     -400.3345281138 steps=  415 RMS= 0.85877E-03 Markov E=    -406.9779074     t=   630695.5
Qu     154094 E=     -397.1358126427 steps=  494 RMS= 0.79501E-03 Markov E=    -400.3345281     t=   630697.2
Qu     154095 E=     -392.1462238993 steps=  475 RMS= 0.89693E-03 Markov E=    -400.3345281     t=   630698.7
Qu     154096 E=     -406.9779113286 steps=  505 RMS= 0.89127E-03 Markov E=    -400.3345281     t=   630700.5
Qu     154097 E=     -393.2444663482 steps=  685 RMS= 0.69805E-03 Markov E=    -406.9779113     t=   630703.2
Qu     154098 E=     -387.7369643625 steps=  749 RMS= 0.88207E-03 Markov E=    -406.9779113     t=   630706.3
Qu     154099 E=     -384.9423075047 steps=  545 RMS= 0.75259E-03 Markov E=    -406.9779113     t=   630708.3
Qu     154100 E=     -399.1630137015 steps=  696 RMS= 0.95054E-03 Markov E=    -406.9779113     t=   630711.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     154101 E=     -386.2413066242 steps=  703 RMS= 0.93653E-03 Markov E=    -406.9779113     t=   630714.0
Qu     154102 E=     -380.4130932361 steps=  740 RMS= 0.98276E-03 Markov E=    -406.9779113     t=   630717.0
Qu     154103 E=     -391.7274564597 steps=  773 RMS= 0.75505E-03 Markov E=    -406.9779113     t=   630720.2
Qu     154104 E=     -394.3480707830 steps=  701 RMS= 0.84710E-03 Markov E=    -406.9779113     t=   630723.1
Qu     154105 E=     -398.9106854433 steps=  431 RMS= 0.89729E-03 Markov E=    -406.9779113     t=   630724.5
Qu     154106 E=     -398.9106708707 steps=  367 RMS= 0.95912E-03 Markov E=    -406.9779113     t=   630725.6
Qu     154107 E=     -406.9779128134 steps=  368 RMS= 0.79427E-03 Markov E=    -406.9779113     t=   630726.7
Qu     154108 E=     -398.8843274684 steps=  470 RMS= 0.85644E-03 Markov E=    -406.9779128     t=   630728.2
Qu     154109 E=     -400.3345429030 steps=  411 RMS= 0.85943E-03 Markov E=    -406.9779128     t=   630729.5
Qu     154110 E=     -400.2529150837 steps=  754 RMS= 0.87062E-03 Markov E=    -406.9779128     t=   630732.5
Qu     154111 E=     -394.0313462563 steps=  380 RMS= 0.81915E-03 Markov E=    -406.9779128     t=   630733.6
Qu     154112 E=     -397.0995592367 steps=  469 RMS= 0.96590E-03 Markov E=    -406.9779128     t=   630735.2
Qu     154113 E=     -376.3160857148 steps=  662 RMS= 0.99487E-03 Markov E=    -406.9779128     t=   630737.8
Qu     154114 E=     -408.1834338650 steps=  871 RMS= 0.98058E-03 Markov E=    -406.9779128     t=   630741.4
Qu     154115 E=     2103.6565782655 steps=  543 RMS= 0.83376E-03 Markov E=    -408.1834339     t=   630743.4
Qu     154116 E=     -383.4861622632 steps=  684 RMS= 0.94269E-03 Markov E=    -408.1834339     t=   630746.2
Qu     154117 E=     -399.1629578690 steps=  814 RMS= 0.80959E-03 Markov E=    -408.1834339     t=   630749.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154118  did not converge
Qu     154118 E=   418585.9985453406 steps= 5582 RMS= 0.25633E-02 Markov E=    -408.1834339     t=   630780.4
Qu     154119 E=     -398.0660761537 steps=  487 RMS= 0.89074E-03 Markov E=    -408.1834339     t=   630782.0
Qu     154120 E=     -399.1628352417 steps=  377 RMS= 0.92430E-03 Markov E=    -408.1834339     t=   630783.2
Qu     154121 E=     -407.2914431439 steps=  441 RMS= 0.88856E-03 Markov E=    -408.1834339     t=   630784.6
Qu     154122 E=     -399.1629330363 steps=  503 RMS= 0.75658E-03 Markov E=    -407.2914431     t=   630786.3
Qu     154123 E=     -393.7627417929 steps=  488 RMS= 0.97749E-03 Markov E=    -407.2914431     t=   630788.0
Qu     154124 E=     -407.2914464094 steps=  397 RMS= 0.90993E-03 Markov E=    -407.2914431     t=   630789.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154125  did not converge
Qu     154125 E=   407362.9756247725 steps= 4494 RMS= 0.37085E-02 Markov E=    -407.2914464     t=   630813.8
Qu     154126 E=     -388.1274498344 steps=  758 RMS= 0.83881E-03 Markov E=    -407.2914464     t=   630816.9
Qu     154127 E=     -399.6305765957 steps=  375 RMS= 0.90877E-03 Markov E=    -407.2914464     t=   630818.0
Qu     154128 E=     -399.1629200742 steps=  665 RMS= 0.76825E-03 Markov E=    -407.2914464     t=   630820.6
Qu     154129 E=     -385.9275894818 steps=  578 RMS= 0.97248E-03 Markov E=    -407.2914464     t=   630822.7
Qu     154130 E=     -407.2913982255 steps=  321 RMS= 0.93240E-03 Markov E=    -407.2914464     t=   630823.6
Qu     154131 E=     -407.2914560226 steps=  372 RMS= 0.94956E-03 Markov E=    -407.2913982     t=   630824.7
Qu     154132 E=     3314.1337907619 steps=  465 RMS= 0.66114E-03 Markov E=    -407.2914560     t=   630826.2
Qu     154133 E=     -407.2428959100 steps=  484 RMS= 0.99125E-03 Markov E=    -407.2914560     t=   630827.7
Qu     154134 E=     -398.8843718270 steps=  479 RMS= 0.85755E-03 Markov E=    -407.2428959     t=   630829.4
Qu     154135 E=     -394.0457700350 steps=  514 RMS= 0.93169E-03 Markov E=    -407.2428959     t=   630831.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154136  did not converge
Qu     154136 E=     -397.4353619174 steps=  990 RMS= 0.53082E+06 Markov E=    -407.2428959     t=   630835.5
Qu     154137 E=     -398.8842564760 steps=  410 RMS= 0.95486E-03 Markov E=    -407.2428959     t=   630836.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154138  did not converge
Qu     154138 E=   407369.8943181953 steps= 5040 RMS= 0.25034E-02 Markov E=    -407.2428959     t=   630864.4
Qu     154139 E=     -407.2914668985 steps=  360 RMS= 0.86069E-03 Markov E=    -407.2428959     t=   630865.5
Qu     154140 E=     -393.7862423832 steps=  756 RMS= 0.89298E-03 Markov E=    -407.2914669     t=   630868.4
Qu     154141 E=     -407.2914416738 steps=  372 RMS= 0.73133E-03 Markov E=    -407.2914669     t=   630869.5
Qu     154142 E=     -390.1805131644 steps=  955 RMS= 0.76349E-03 Markov E=    -407.2914417     t=   630873.7
Qu     154143 E=     -397.0995343823 steps=  440 RMS= 0.74590E-03 Markov E=    -407.2914417     t=   630875.1
Qu     154144 E=     -392.1062778679 steps=  833 RMS= 0.83074E-03 Markov E=    -407.2914417     t=   630878.6
Qu     154145 E=     -407.2914727755 steps=  434 RMS= 0.84612E-03 Markov E=    -407.2914417     t=   630880.0
Qu     154146 E=     -391.8485824546 steps=  473 RMS= 0.95887E-03 Markov E=    -407.2914728     t=   630881.5
Qu     154147 E=     -394.3786540844 steps=  835 RMS= 0.85983E-03 Markov E=    -407.2914728     t=   630885.1
Qu     154148 E=     -398.0660577097 steps=  500 RMS= 0.95808E-03 Markov E=    -407.2914728     t=   630886.8
Qu     154149 E=     -394.0162696484 steps=  671 RMS= 0.84275E-03 Markov E=    -407.2914728     t=   630889.4
Qu     154150 E=     -407.2914668263 steps=  389 RMS= 0.85686E-03 Markov E=    -407.2914728     t=   630890.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     154151 E=     -402.4798089379 steps=  461 RMS= 0.97882E-03 Markov E=    -407.2914668     t=   630892.1
Qu     154152 E=     -398.0660625571 steps=  539 RMS= 0.99029E-03 Markov E=    -407.2914668     t=   630894.0
Qu     154153 E=     -398.0660638744 steps=  506 RMS= 0.87656E-03 Markov E=    -407.2914668     t=   630895.7
Qu     154154 E=     -407.2914648389 steps=  373 RMS= 0.97339E-03 Markov E=    -407.2914668     t=   630896.9
Qu     154155 E=     -398.9953345162 steps=  716 RMS= 0.82009E-03 Markov E=    -407.2914648     t=   630899.8
Qu     154156 E=     3335.6915147519 steps=  812 RMS= 0.87216E-03 Markov E=    -407.2914648     t=   630903.3
Qu     154157 E=     -407.2914587854 steps=  423 RMS= 0.99700E-03 Markov E=    -407.2914648     t=   630904.6
Qu     154158 E=     -407.2914593294 steps=  347 RMS= 0.97899E-03 Markov E=    -407.2914588     t=   630905.6
Qu     154159 E=     -386.7842937351 steps=  618 RMS= 0.89932E-03 Markov E=    -407.2914593     t=   630907.9
Qu     154160 E=     -403.3638886292 steps=  526 RMS= 0.85316E-03 Markov E=    -407.2914593     t=   630909.8
Qu     154161 E=     -393.0684025985 steps=  396 RMS= 0.95125E-03 Markov E=    -407.2914593     t=   630911.0
Qu     154162 E=     -407.2914774747 steps=  717 RMS= 0.74859E-03 Markov E=    -407.2914593     t=   630914.0
Qu     154163 E=     -385.9072996637 steps=  548 RMS= 0.93036E-03 Markov E=    -407.2914775     t=   630915.9
Qu     154164 E=     -396.9461504771 steps=  893 RMS= 0.85362E-03 Markov E=    -407.2914775     t=   630919.8
Qu     154165 E=     -398.0660578968 steps=  558 RMS= 0.97937E-03 Markov E=    -407.2914775     t=   630921.8
Qu     154166 E=     -399.1629461888 steps=  504 RMS= 0.97654E-03 Markov E=    -407.2914775     t=   630923.6
Qu     154167 E=     -394.0457777654 steps=  508 RMS= 0.78707E-03 Markov E=    -407.2914775     t=   630925.3
Qu     154168 E=     -399.1629167600 steps=  475 RMS= 0.85493E-03 Markov E=    -407.2914775     t=   630926.9
Qu     154169 E=     -407.2914419285 steps=  455 RMS= 0.96081E-03 Markov E=    -407.2914775     t=   630928.4
Qu     154170 E=     -406.8590402075 steps=  383 RMS= 0.75103E-03 Markov E=    -407.2914419     t=   630929.5
Qu     154171 E=     -382.7573362938 steps=  562 RMS= 0.80735E-03 Markov E=    -407.2914419     t=   630931.6
Qu     154172 E=     -397.0995650463 steps=  534 RMS= 0.88359E-03 Markov E=    -407.2914419     t=   630933.5
Qu     154173 E=     -398.0660591676 steps=  586 RMS= 0.60917E-03 Markov E=    -407.2914419     t=   630935.7
Qu     154174 E=     -407.2914540336 steps=  377 RMS= 0.90323E-03 Markov E=    -407.2914419     t=   630936.8
Qu     154175 E=     -393.2075597051 steps=  506 RMS= 0.89525E-03 Markov E=    -407.2914540     t=   630938.5
Qu     154176 E=     -398.0660547658 steps=  497 RMS= 0.83673E-03 Markov E=    -407.2914540     t=   630940.2
Qu     154177 E=     -407.2914592196 steps=  375 RMS= 0.87602E-03 Markov E=    -407.2914540     t=   630941.3
Qu     154178 E=     -407.2914700398 steps=  421 RMS= 0.86624E-03 Markov E=    -407.2914592     t=   630942.6
Qu     154179 E=     -407.2914597509 steps=  375 RMS= 0.88312E-03 Markov E=    -407.2914700     t=   630943.7
Qu     154180 E=     -398.0660746467 steps=  493 RMS= 0.77668E-03 Markov E=    -407.2914598     t=   630945.3
Qu     154181 E=     -407.2913585792 steps=  348 RMS= 0.99202E-03 Markov E=    -407.2914598     t=   630946.3
Qu     154182 E=     -407.2914802002 steps=  450 RMS= 0.97143E-03 Markov E=    -407.2913586     t=   630947.8
Qu     154183 E=     -407.2914316759 steps=  305 RMS= 0.99680E-03 Markov E=    -407.2914802     t=   630948.7
Qu     154184 E=     -407.2913849935 steps=  358 RMS= 0.96644E-03 Markov E=    -407.2914317     t=   630949.7
Qu     154185 E=     -406.8590678666 steps=  370 RMS= 0.97887E-03 Markov E=    -407.2913850     t=   630950.7
Qu     154186 E=     -386.8255205746 steps=  618 RMS= 0.73012E-03 Markov E=    -406.8590679     t=   630952.7
Qu     154187 E=     -393.5988381582 steps=  570 RMS= 0.92402E-03 Markov E=    -406.8590679     t=   630954.5
Qu     154188 E=     -399.1820899820 steps= 1087 RMS= 0.97003E-03 Markov E=    -406.8590679     t=   630958.4
Qu     154189 E=     -396.7239122164 steps=  634 RMS= 0.96441E-03 Markov E=    -406.8590679     t=   630960.5
Qu     154190 E=     -396.7239171563 steps=  709 RMS= 0.68708E-03 Markov E=    -406.8590679     t=   630963.0
Qu     154191 E=     -406.8590334404 steps=  374 RMS= 0.97561E-03 Markov E=    -406.8590679     t=   630964.0
Qu     154192 E=     -384.8605026936 steps=  632 RMS= 0.87224E-03 Markov E=    -406.8590334     t=   630966.0
Qu     154193 E=     -406.8590619724 steps=  495 RMS= 0.71959E-03 Markov E=    -406.8590334     t=   630967.5
Qu     154194 E=     -406.8590753948 steps=  499 RMS= 0.73474E-03 Markov E=    -406.8590620     t=   630969.1
Qu     154195 E=     -396.4027300422 steps=  443 RMS= 0.80947E-03 Markov E=    -406.8590754     t=   630970.3
Qu     154196 E=     -400.1980002244 steps=  453 RMS= 0.97979E-03 Markov E=    -406.8590754     t=   630971.6
Qu     154197 E=     -393.3802428429 steps=  603 RMS= 0.96555E-03 Markov E=    -400.1980002     t=   630973.6
Qu     154198 E=     -406.8590195531 steps=  358 RMS= 0.95596E-03 Markov E=    -400.1980002     t=   630974.5
Qu     154199 E=     -399.1820615654 steps=  417 RMS= 0.89520E-03 Markov E=    -406.8590196     t=   630975.7
Qu     154200 E=     -387.5650533072 steps=  786 RMS= 0.89784E-03 Markov E=    -406.8590196     t=   630978.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     154201 E=     -399.1820355091 steps=  417 RMS= 0.79001E-03 Markov E=    -406.8590196     t=   630979.7
Qu     154202 E=     -386.1873949413 steps=  649 RMS= 0.87700E-03 Markov E=    -406.8590196     t=   630981.8
Qu     154203 E=     -399.1820486490 steps=  670 RMS= 0.72455E-03 Markov E=    -406.8590196     t=   630984.0
Qu     154204 E=     -400.1980092323 steps=  631 RMS= 0.91455E-03 Markov E=    -406.8590196     t=   630986.2
Qu     154205 E=     -399.1820658648 steps=  476 RMS= 0.95707E-03 Markov E=    -406.8590196     t=   630987.6
Qu     154206 E=     -394.6994798439 steps=  834 RMS= 0.82370E-03 Markov E=    -406.8590196     t=   630990.5
Qu     154207 E=     -400.1700043437 steps=  559 RMS= 0.99078E-03 Markov E=    -406.8590196     t=   630992.3
Qu     154208 E=     -400.8284009479 steps=  569 RMS= 0.96705E-03 Markov E=    -406.8590196     t=   630994.1
Qu     154209 E=     -400.1700254619 steps=  476 RMS= 0.74542E-03 Markov E=    -406.8590196     t=   630995.6
Qu     154210 E=     2107.1928746647 steps=  592 RMS= 0.97039E-03 Markov E=    -406.8590196     t=   630997.5
Qu     154211 E=     -387.0045043261 steps=  478 RMS= 0.87186E-03 Markov E=    -406.8590196     t=   630998.9
Qu     154212 E=     -403.8266091311 steps=  389 RMS= 0.77602E-03 Markov E=    -406.8590196     t=   630999.9
Qu     154213 E=     -399.1819859252 steps=  715 RMS= 0.80508E-03 Markov E=    -406.8590196     t=   631002.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154214  did not converge
Qu     154214 E=   407368.1112543615 steps= 6918 RMS= 0.75015E-02 Markov E=    -406.8590196     t=   631033.7
Qu     154215 E=     -392.8620275445 steps=  665 RMS= 0.99158E-03 Markov E=    -406.8590196     t=   631036.0
Qu     154216 E=     -405.3186144373 steps=  378 RMS= 0.86598E-03 Markov E=    -406.8590196     t=   631037.0
Qu     154217 E=     -397.5523704798 steps=  663 RMS= 0.94784E-03 Markov E=    -405.3186144     t=   631039.2
Qu     154218 E=     -398.5430426994 steps=  641 RMS= 0.81789E-03 Markov E=    -405.3186144     t=   631041.4
Qu     154219 E=     -397.5523326031 steps=  322 RMS= 0.90283E-03 Markov E=    -405.3186144     t=   631042.2
Qu     154220 E=     -398.5432514655 steps=  394 RMS= 0.92155E-03 Markov E=    -405.3186144     t=   631043.3
Qu     154221 E=     -393.4913476716 steps=  809 RMS= 0.56462E-03 Markov E=    -405.3186144     t=   631046.1
Qu     154222 E=     -397.5523614418 steps=  408 RMS= 0.85326E-03 Markov E=    -405.3186144     t=   631047.2
Qu     154223 E=     -393.7182885649 steps=  709 RMS= 0.89206E-03 Markov E=    -405.3186144     t=   631049.7
Qu     154224 E=     -386.6267547166 steps=  883 RMS= 0.95525E-03 Markov E=    -405.3186144     t=   631052.9
Qu     154225 E=     -389.4037388737 steps=  542 RMS= 0.63159E-03 Markov E=    -405.3186144     t=   631054.6
Qu     154226 E=     -405.3186183373 steps=  381 RMS= 0.87212E-03 Markov E=    -405.3186144     t=   631055.6
Qu     154227 E=     -396.7912708237 steps=  400 RMS= 0.83943E-03 Markov E=    -405.3186183     t=   631056.7
Qu     154228 E=     -404.7178000007 steps=  668 RMS= 0.95862E-03 Markov E=    -405.3186183     t=   631059.0
Qu     154229 E=     -403.7888256146 steps=  543 RMS= 0.90761E-03 Markov E=    -405.3186183     t=   631060.7
Qu     154230 E=     -408.2076949815 steps=  353 RMS= 0.96357E-03 Markov E=    -403.7888256     t=   631061.7
Qu     154231 E=     -408.2077332901 steps=  340 RMS= 0.93339E-03 Markov E=    -408.2076950     t=   631062.6
Qu     154232 E=     -408.2077146566 steps=  313 RMS= 0.89249E-03 Markov E=    -408.2077333     t=   631063.4
Qu     154233 E=     -399.9535084909 steps=  580 RMS= 0.75448E-03 Markov E=    -408.2077147     t=   631065.3
Qu     154234 E=     -408.2077128859 steps=  338 RMS= 0.93361E-03 Markov E=    -408.2077147     t=   631066.2
Qu     154235 E=     -408.2078095047 steps=  492 RMS= 0.88155E-03 Markov E=    -408.2077129     t=   631067.6
Qu     154236 E=     -381.2289586448 steps= 1014 RMS= 0.96310E-03 Markov E=    -408.2078095     t=   631071.4
Qu     154237 E=     -407.5693337244 steps=  349 RMS= 0.94951E-03 Markov E=    -408.2078095     t=   631072.3
Qu     154238 E=     -399.9534933144 steps=  574 RMS= 0.89526E-03 Markov E=    -407.5693337     t=   631074.2
Qu     154239 E=     -402.1045994721 steps=  576 RMS= 0.81909E-03 Markov E=    -407.5693337     t=   631076.0
Qu     154240 E=     -407.5693509629 steps=  340 RMS= 0.77263E-03 Markov E=    -407.5693337     t=   631076.9
Qu     154241 E=     -402.6476444578 steps=  484 RMS= 0.82061E-03 Markov E=    -407.5693510     t=   631078.4
Qu     154242 E=     -388.3514126822 steps=  732 RMS= 0.94469E-03 Markov E=    -407.5693510     t=   631080.8
Qu     154243 E=     -398.7758575507 steps=  469 RMS= 0.73213E-03 Markov E=    -407.5693510     t=   631082.2
Qu     154244 E=     -403.8893224204 steps=  537 RMS= 0.86798E-03 Markov E=    -407.5693510     t=   631083.9
Qu     154245 E=     -407.5693641399 steps=  368 RMS= 0.88639E-03 Markov E=    -407.5693510     t=   631084.9
Qu     154246 E=     -399.3032980344 steps=  469 RMS= 0.86399E-03 Markov E=    -407.5693641     t=   631086.2
Qu     154247 E=     2534.1524685515 steps=  677 RMS= 0.80542E-03 Markov E=    -407.5693641     t=   631088.5
Qu     154248 E=     -407.5693396212 steps=  346 RMS= 0.92993E-03 Markov E=    -407.5693641     t=   631089.4
Qu     154249 E=     -407.5693540482 steps=  290 RMS= 0.71990E-03 Markov E=    -407.5693396     t=   631090.2
Qu     154250 E=     -398.7634823983 steps=  711 RMS= 0.99999E-03 Markov E=    -407.5693540     t=   631092.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     154251 E=     -395.5841736828 steps=  482 RMS= 0.94231E-03 Markov E=    -407.5693540     t=   631094.0
Qu     154252 E=     -377.9843531495 steps=  808 RMS= 0.83589E-03 Markov E=    -407.5693540     t=   631096.8
Qu     154253 E=     -399.3032898206 steps=  483 RMS= 0.75923E-03 Markov E=    -407.5693540     t=   631098.3
Qu     154254 E=     -399.9538699853 steps=  684 RMS= 0.65468E-03 Markov E=    -407.5693540     t=   631100.6
Qu     154255 E=     -407.5693569338 steps=  409 RMS= 0.90404E-03 Markov E=    -407.5693540     t=   631101.8
Qu     154256 E=     -408.2077203170 steps=  364 RMS= 0.93551E-03 Markov E=    -407.5693569     t=   631102.7
Qu     154257 E=     -399.1681293604 steps=  403 RMS= 0.93234E-03 Markov E=    -408.2077203     t=   631103.9
Qu     154258 E=     -408.2077061802 steps=  288 RMS= 0.77971E-03 Markov E=    -408.2077203     t=   631104.6
Qu     154259 E=     -385.5599693634 steps=  567 RMS= 0.88658E-03 Markov E=    -408.2077062     t=   631106.3
Qu     154260 E=     -403.7888521153 steps=  472 RMS= 0.98253E-03 Markov E=    -408.2077062     t=   631107.7
Qu     154261 E=     -399.9534439852 steps=  641 RMS= 0.63385E-03 Markov E=    -408.2077062     t=   631109.9
Qu     154262 E=     -399.9549210471 steps=  626 RMS= 0.82607E-03 Markov E=    -408.2077062     t=   631111.9
WARNING - Quench  154263  did not converge
Qu     154263 E=  1740585.7908488010 steps=10000 RMS=  2.3202     Markov E=    -408.2077062     t=   631156.1
Qu     154264 E=     -399.9534451047 steps=  621 RMS= 0.63859E-03 Markov E=    -408.2077062     t=   631158.1
Qu     154265 E=     -403.7888939727 steps=  487 RMS= 0.74562E-03 Markov E=    -408.2077062     t=   631159.6
Qu     154266 E=     -395.8776050469 steps=  606 RMS= 0.91296E-03 Markov E=    -408.2077062     t=   631161.6
Qu     154267 E=     -400.4276965998 steps=  344 RMS= 0.91954E-03 Markov E=    -408.2077062     t=   631162.5
Qu     154268 E=     -408.2077238946 steps=  390 RMS= 0.91181E-03 Markov E=    -408.2077062     t=   631163.6
Qu     154269 E=     -395.8776285015 steps=  691 RMS= 0.95690E-03 Markov E=    -408.2077239     t=   631165.9
Qu     154270 E=     -399.4991639691 steps=  687 RMS= 0.90279E-03 Markov E=    -408.2077239     t=   631168.3
Qu     154271 E=     -407.4013952960 steps=  494 RMS= 0.99798E-03 Markov E=    -408.2077239     t=   631169.8
Qu     154272 E=     -399.9606839407 steps=  611 RMS= 0.90162E-03 Markov E=    -408.2077239     t=   631171.8
Qu     154273 E=     -408.2077187731 steps=  360 RMS= 0.83622E-03 Markov E=    -408.2077239     t=   631172.7
Qu     154274 E=     -408.2077354370 steps=  338 RMS= 0.75228E-03 Markov E=    -408.2077188     t=   631173.6
Qu     154275 E=     -408.2077142667 steps=  319 RMS= 0.85154E-03 Markov E=    -408.2077354     t=   631174.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154276  did not converge
Qu     154276 E=   612792.1973768006 steps= 8334 RMS= 0.11830     Markov E=    -408.2077143     t=   631212.8
Qu     154277 E=     -399.4340270420 steps=  706 RMS= 0.76186E-03 Markov E=    -408.2077143     t=   631215.2
Qu     154278 E=     -408.2076943409 steps=  341 RMS= 0.93242E-03 Markov E=    -408.2077143     t=   631216.1
WARNING - Quench  154279  did not converge
Qu     154279 E=  1740581.1507595930 steps=10000 RMS=  3.5916     Markov E=    -408.2076943     t=   631261.0
Qu     154280 E=     -403.7888748737 steps=  478 RMS= 0.74843E-03 Markov E=    -408.2076943     t=   631262.4
Qu     154281 E=     -399.9535127748 steps=  498 RMS= 0.66585E-03 Markov E=    -408.2076943     t=   631264.0
Qu     154282 E=     -399.4314331988 steps=  623 RMS= 0.81244E-03 Markov E=    -408.2076943     t=   631266.0
Qu     154283 E=     -395.4079242365 steps=  725 RMS= 0.85380E-03 Markov E=    -408.2076943     t=   631268.5
Qu     154284 E=     -408.2077182800 steps=  366 RMS= 0.99931E-03 Markov E=    -408.2076943     t=   631269.5
Qu     154285 E=     -384.6984286591 steps=  671 RMS= 0.79276E-03 Markov E=    -408.2077183     t=   631271.7
Qu     154286 E=     -396.6762541397 steps=  382 RMS= 0.89092E-03 Markov E=    -408.2077183     t=   631272.8
Qu     154287 E=     -408.2077351626 steps=  369 RMS= 0.84314E-03 Markov E=    -408.2077183     t=   631273.8
Qu     154288 E=     -399.9534957052 steps=  531 RMS= 0.63709E-03 Markov E=    -408.2077352     t=   631275.4
Qu     154289 E=     -403.9263811600 steps=  451 RMS= 0.92630E-03 Markov E=    -408.2077352     t=   631276.7
Qu     154290 E=     -379.8987282333 steps=  670 RMS= 0.80345E-03 Markov E=    -403.9263812     t=   631279.0
Qu     154291 E=     -403.7888840129 steps=  415 RMS= 0.95951E-03 Markov E=    -403.9263812     t=   631280.1
Qu     154292 E=     -403.7888891985 steps=  416 RMS= 0.90399E-03 Markov E=    -403.7888840     t=   631281.3
Qu     154293 E=     -399.9162022718 steps=  465 RMS= 0.89091E-03 Markov E=    -403.7888892     t=   631282.7
Qu     154294 E=     -392.5221631768 steps=  440 RMS= 0.77959E-03 Markov E=    -403.7888892     t=   631284.0
Qu     154295 E=     -403.5123051704 steps=  485 RMS= 0.56610E-03 Markov E=    -403.7888892     t=   631285.4
Qu     154296 E=     -403.7888369853 steps=  371 RMS= 0.98470E-03 Markov E=    -403.5123052     t=   631286.4
Qu     154297 E=     -405.7144650389 steps=  454 RMS= 0.91481E-03 Markov E=    -403.7888370     t=   631287.8
Qu     154298 E=     -399.4010916757 steps=  489 RMS= 0.94512E-03 Markov E=    -405.7144650     t=   631289.3
Qu     154299 E=     -403.3179571320 steps=  339 RMS= 0.96649E-03 Markov E=    -405.7144650     t=   631290.1
Qu     154300 E=     -399.4010808543 steps=  344 RMS= 0.77470E-03 Markov E=    -403.3179571     t=   631291.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     154301 E=     -396.4872432101 steps=  728 RMS= 0.61786E-03 Markov E=    -403.3179571     t=   631293.6
Qu     154302 E=     -403.3173912769 steps=  250 RMS= 0.91895E-03 Markov E=    -403.3179571     t=   631294.2
Qu     154303 E=     -391.8581689947 steps=  895 RMS= 0.77663E-03 Markov E=    -403.3173913     t=   631297.5
Qu     154304 E=     -400.8759705066 steps=  417 RMS= 0.69615E-03 Markov E=    -403.3173913     t=   631298.7
Qu     154305 E=     -405.7145173439 steps=  436 RMS= 0.96330E-03 Markov E=    -403.3173913     t=   631300.0
WARNING - Quench  154306  did not converge
Qu     154306 E=  2878737.5140648480 steps=10000 RMS= 0.33188     Markov E=    -405.7145173     t=   631345.1
Qu     154307 E=     -393.9074660373 steps=  772 RMS= 0.96000E-03 Markov E=    -405.7145173     t=   631347.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154308  did not converge
Qu     154308 E=   563060.5990851827 steps= 5060 RMS= 0.10097E-01 Markov E=    -405.7145173     t=   631371.3
Qu     154309 E=     -379.7377474416 steps=  666 RMS= 0.82710E-03 Markov E=    -405.7145173     t=   631373.6
Qu     154310 E=     -400.2592327413 steps=  682 RMS= 0.94973E-03 Markov E=    -405.7145173     t=   631375.9
Qu     154311 E=     -397.2260835160 steps=  434 RMS= 0.91196E-03 Markov E=    -405.7145173     t=   631377.1
Qu     154312 E=     -408.6824324896 steps=  603 RMS= 0.83329E-03 Markov E=    -405.7145173     t=   631379.2
Qu     154313 E=     -405.6789204284 steps=  720 RMS= 0.89221E-03 Markov E=    -408.6824325     t=   631381.7
Qu     154314 E=     -408.6824110929 steps=  385 RMS= 0.87288E-03 Markov E=    -408.6824325     t=   631382.7
Qu     154315 E=     -408.6823986672 steps=  390 RMS= 0.89151E-03 Markov E=    -408.6824111     t=   631383.8
Qu     154316 E=     -391.2762623220 steps=  741 RMS= 0.96079E-03 Markov E=    -408.6823987     t=   631386.4
Qu     154317 E=     -400.0261935026 steps=  457 RMS= 0.93384E-03 Markov E=    -408.6823987     t=   631387.8
Qu     154318 E=     -408.6823880185 steps=  328 RMS= 0.92410E-03 Markov E=    -408.6823987     t=   631388.6
Qu     154319 E=     -387.4893693078 steps=  606 RMS= 0.94513E-03 Markov E=    -408.6823880     t=   631390.6
Qu     154320 E=     -400.8759689923 steps=  432 RMS= 0.98860E-03 Markov E=    -408.6823880     t=   631391.8
Qu     154321 E=     -399.4010837500 steps=  378 RMS= 0.89700E-03 Markov E=    -408.6823880     t=   631392.9
Qu     154322 E=     -405.7144720583 steps=  484 RMS= 0.95871E-03 Markov E=    -408.6823880     t=   631394.3
Qu     154323 E=     -408.6824170784 steps=  350 RMS= 0.65918E-03 Markov E=    -408.6823880     t=   631395.2
WARNING - Quench  154324  did not converge
Qu     154324 E=  1014863.2000725010 steps=10000 RMS= 0.31337     Markov E=    -408.6824171     t=   631440.6
Qu     154325 E=     -405.6789392753 steps=  498 RMS= 0.92171E-03 Markov E=    -408.6824171     t=   631442.1
Qu     154326 E=     -405.7144582968 steps=  463 RMS= 0.99035E-03 Markov E=    -408.6824171     t=   631443.5
Qu     154327 E=     -397.3744884719 steps=  544 RMS= 0.94837E-03 Markov E=    -408.6824171     t=   631445.2
Qu     154328 E=     -408.6824005715 steps=  306 RMS= 0.69719E-03 Markov E=    -408.6824171     t=   631445.9
Qu     154329 E=     3004.1241096698 steps=  843 RMS= 0.61008E-03 Markov E=    -408.6824006     t=   631448.9
Qu     154330 E=     -393.8361743321 steps=  534 RMS= 0.78569E-03 Markov E=    -408.6824006     t=   631450.6
Qu     154331 E=     -405.7144832170 steps=  489 RMS= 0.99220E-03 Markov E=    -408.6824006     t=   631452.1
Qu     154332 E=     -408.6824086817 steps=  390 RMS= 0.93691E-03 Markov E=    -408.6824006     t=   631453.1
Qu     154333 E=     -403.6829858662 steps=  510 RMS= 0.97535E-03 Markov E=    -408.6824087     t=   631454.7
Qu     154334 E=     -379.5328053660 steps=  545 RMS= 0.97570E-03 Markov E=    -408.6824087     t=   631456.4
Qu     154335 E=     -392.8453118623 steps=  537 RMS= 0.80227E-03 Markov E=    -408.6824087     t=   631458.1
Qu     154336 E=     2974.9001007570 steps=  828 RMS= 0.85620E-03 Markov E=    -408.6824087     t=   631461.1
Qu     154337 E=     -405.7144810255 steps=  478 RMS= 0.73113E-03 Markov E=    -408.6824087     t=   631462.6
Qu     154338 E=     -405.7144925917 steps=  531 RMS= 0.89207E-03 Markov E=    -408.6824087     t=   631464.2
Qu     154339 E=     -405.7149882239 steps=  466 RMS= 0.83024E-03 Markov E=    -405.7144926     t=   631465.6
Qu     154340 E=     -376.9555242119 steps=  714 RMS= 0.94431E-03 Markov E=    -405.7149882     t=   631468.0
Qu     154341 E=     -393.1692981655 steps=  494 RMS= 0.70771E-03 Markov E=    -405.7149882     t=   631469.5
Qu     154342 E=     -395.1213302946 steps=  428 RMS= 0.95579E-03 Markov E=    -405.7149882     t=   631470.8
Qu     154343 E=     -400.8759571535 steps=  404 RMS= 0.83524E-03 Markov E=    -405.7149882     t=   631471.9
Qu     154344 E=     -405.7144328058 steps=  367 RMS= 0.85125E-03 Markov E=    -405.7149882     t=   631472.9
Qu     154345 E=     -405.7144647391 steps=  462 RMS= 0.89389E-03 Markov E=    -405.7144328     t=   631474.2
Qu     154346 E=     -405.7232623248 steps=  627 RMS= 0.77516E-03 Markov E=    -405.7144647     t=   631476.3
Qu     154347 E=     -393.6651448835 steps=  437 RMS= 0.85721E-03 Markov E=    -405.7232623     t=   631477.5
Qu     154348 E=     -405.7144723393 steps=  464 RMS= 0.99731E-03 Markov E=    -405.7232623     t=   631478.9
Qu     154349 E=     -408.6824317121 steps=  624 RMS= 0.94943E-03 Markov E=    -405.7144723     t=   631481.0
Qu     154350 E=     -405.8075234667 steps=  720 RMS= 0.95550E-03 Markov E=    -408.6824317     t=   631483.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     154351 E=     -408.4666135637 steps=  512 RMS= 0.99628E-03 Markov E=    -408.6824317     t=   631485.1
Qu     154352 E=     -393.5311801210 steps=  428 RMS= 0.94279E-03 Markov E=    -408.4666136     t=   631486.3
Qu     154353 E=     -405.6144162556 steps=  459 RMS= 0.72910E-03 Markov E=    -408.4666136     t=   631487.6
Qu     154354 E=     -399.8279491327 steps=  422 RMS= 0.97000E-03 Markov E=    -408.4666136     t=   631488.8
Qu     154355 E=     -402.5526193814 steps=  384 RMS= 0.73091E-03 Markov E=    -408.4666136     t=   631489.9
Qu     154356 E=     -389.8887596056 steps=  764 RMS= 0.98058E-03 Markov E=    -408.4666136     t=   631492.6
WARNING - Quench  154357  did not converge
Qu     154357 E=  2878745.8348521620 steps=10000 RMS=  13.611     Markov E=    -408.4666136     t=   631537.9
Qu     154358 E=     -405.6483468116 steps=  514 RMS= 0.84119E-03 Markov E=    -408.4666136     t=   631539.5
Qu     154359 E=     -405.6483517539 steps=  752 RMS= 0.98066E-03 Markov E=    -408.4666136     t=   631542.2
Qu     154360 E=     -393.6404536591 steps=  497 RMS= 0.93018E-03 Markov E=    -405.6483518     t=   631543.7
Qu     154361 E=     -378.5698329809 steps=  859 RMS= 0.98151E-03 Markov E=    -405.6483518     t=   631546.8
Qu     154362 E=     -405.6483130957 steps=  388 RMS= 0.95813E-03 Markov E=    -405.6483518     t=   631547.9
Qu     154363 E=     -405.6483298066 steps=  534 RMS= 0.96898E-03 Markov E=    -405.6483131     t=   631549.6
Qu     154364 E=     -408.4665984751 steps=  442 RMS= 0.90433E-03 Markov E=    -405.6483298     t=   631550.9
Qu     154365 E=     -405.6483203292 steps=  437 RMS= 0.94620E-03 Markov E=    -408.4665985     t=   631552.1
Qu     154366 E=     -405.6483358865 steps=  435 RMS= 0.83465E-03 Markov E=    -408.4665985     t=   631553.4
Qu     154367 E=     2924.6878531040 steps=  668 RMS= 0.77425E-03 Markov E=    -408.4665985     t=   631555.6
Qu     154368 E=     -403.9260484894 steps=  845 RMS= 0.99963E-03 Markov E=    -408.4665985     t=   631558.8
Qu     154369 E=     -402.0263866173 steps=  584 RMS= 0.93059E-03 Markov E=    -408.4665985     t=   631560.6
Qu     154370 E=     -408.4667003977 steps=  682 RMS= 0.83901E-03 Markov E=    -408.4665985     t=   631562.9
Qu     154371 E=     -395.2442125018 steps=  596 RMS= 0.99246E-03 Markov E=    -408.4667004     t=   631564.9
Qu     154372 E=     -405.6483149465 steps=  618 RMS= 0.94161E-03 Markov E=    -408.4667004     t=   631566.9
Qu     154373 E=     -394.5490493001 steps=  447 RMS= 0.95389E-03 Markov E=    -408.4667004     t=   631568.1
Qu     154374 E=     -408.4665696178 steps=  373 RMS= 0.92012E-03 Markov E=    -408.4667004     t=   631569.1
Qu     154375 E=     -405.7566020721 steps=  656 RMS= 0.90931E-03 Markov E=    -408.4665696     t=   631571.4
Qu     154376 E=     -408.4666083717 steps=  378 RMS= 0.97077E-03 Markov E=    -408.4665696     t=   631572.4
Qu     154377 E=     -408.4665826719 steps=  393 RMS= 0.99810E-03 Markov E=    -408.4666084     t=   631573.5
Qu     154378 E=     -398.7254395046 steps=  482 RMS= 0.83267E-03 Markov E=    -408.4665827     t=   631574.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154379  did not converge
Qu     154379 E=   557960.1383423671 steps=  979 RMS=  3.1311     Markov E=    -408.4665827     t=   631578.8
Qu     154380 E=     -408.4665956980 steps=  438 RMS= 0.89419E-03 Markov E=    -408.4665827     t=   631580.0
Qu     154381 E=     -408.4665907811 steps=  433 RMS= 0.97133E-03 Markov E=    -408.4665957     t=   631581.3
Qu     154382 E=     -405.6483200613 steps=  432 RMS= 0.93013E-03 Markov E=    -408.4665908     t=   631582.5
Qu     154383 E=     -405.6483505479 steps=  421 RMS= 0.84577E-03 Markov E=    -408.4665908     t=   631583.8
Qu     154384 E=     -403.3903292624 steps=  385 RMS= 0.91964E-03 Markov E=    -408.4665908     t=   631584.8
Qu     154385 E=     -396.4098894288 steps=  678 RMS= 0.86131E-03 Markov E=    -408.4665908     t=   631587.1
Qu     154386 E=     -399.1552693399 steps=  447 RMS= 0.91542E-03 Markov E=    -408.4665908     t=   631588.4
Qu     154387 E=     -399.1552841845 steps=  357 RMS= 0.98130E-03 Markov E=    -408.4665908     t=   631589.4
Qu     154388 E=     -394.4375338140 steps=  879 RMS= 0.68426E-03 Markov E=    -408.4665908     t=   631592.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154389  did not converge
Qu     154389 E=     -394.1333793473 steps=  992 RMS=  329.30     Markov E=    -408.4665908     t=   631596.2
Qu     154390 E=     -405.6483620293 steps=  657 RMS= 0.68239E-03 Markov E=    -408.4665908     t=   631598.4
Qu     154391 E=     -391.2075664399 steps=  680 RMS= 0.97421E-03 Markov E=    -408.4665908     t=   631600.7
Qu     154392 E=     -408.4666128198 steps=  429 RMS= 0.94784E-03 Markov E=    -408.4665908     t=   631602.0
Qu     154393 E=     -408.4665667783 steps=  363 RMS= 0.88210E-03 Markov E=    -408.4666128     t=   631602.9
Qu     154394 E=     -405.6483148236 steps=  486 RMS= 0.97286E-03 Markov E=    -408.4665668     t=   631604.4
Qu     154395 E=     -408.4666248828 steps=  434 RMS= 0.74522E-03 Markov E=    -408.4665668     t=   631605.6
Qu     154396 E=     -405.6483546827 steps=  469 RMS= 0.88145E-03 Markov E=    -408.4666249     t=   631607.0
Qu     154397 E=     -405.6483173370 steps=  614 RMS= 0.88278E-03 Markov E=    -408.4666249     t=   631609.1
Qu     154398 E=     -405.6483462548 steps=  598 RMS= 0.84792E-03 Markov E=    -408.4666249     t=   631611.0
Qu     154399 E=     -405.6482937895 steps=  362 RMS= 0.90986E-03 Markov E=    -405.6483463     t=   631612.0
Qu     154400 E=     -405.0886276808 steps=  437 RMS= 0.97389E-03 Markov E=    -405.6482938     t=   631613.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     154401 E=     -406.5189818009 steps=  405 RMS= 0.99647E-03 Markov E=    -405.0886277     t=   631614.6
Qu     154402 E=     -388.1098477729 steps=  519 RMS= 0.97650E-03 Markov E=    -406.5189818     t=   631616.3
Qu     154403 E=     -396.6475951642 steps=  392 RMS= 0.99454E-03 Markov E=    -406.5189818     t=   631617.5
Qu     154404 E=     -406.5189917993 steps=  397 RMS= 0.99382E-03 Markov E=    -406.5189818     t=   631618.7
Qu     154405 E=     -406.5189442320 steps=  334 RMS= 0.94638E-03 Markov E=    -406.5189918     t=   631619.6
Qu     154406 E=     -391.6468207695 steps=  626 RMS= 0.85187E-03 Markov E=    -406.5189442     t=   631622.0
Qu     154407 E=     -403.4784955298 steps=  472 RMS= 0.96241E-03 Markov E=    -406.5189442     t=   631623.7
Qu     154408 E=     -402.2401194388 steps=  667 RMS= 0.89913E-03 Markov E=    -406.5189442     t=   631626.3
Qu     154409 E=     -406.5190027582 steps=  543 RMS= 0.94797E-03 Markov E=    -406.5189442     t=   631628.3
Qu     154410 E=     -392.0486956608 steps=  658 RMS= 0.81651E-03 Markov E=    -406.5190028     t=   631630.8
Qu     154411 E=     -406.5189715696 steps=  318 RMS= 0.93893E-03 Markov E=    -406.5190028     t=   631631.7
Qu     154412 E=     -382.4687593343 steps=  565 RMS= 0.95427E-03 Markov E=    -406.5189716     t=   631633.8
Qu     154413 E=     -401.0117653060 steps=  571 RMS= 0.77300E-03 Markov E=    -406.5189716     t=   631635.9
Qu     154414 E=     -406.5189602424 steps=  363 RMS= 0.96148E-03 Markov E=    -406.5189716     t=   631637.0
Qu     154415 E=     -388.5384924613 steps=  516 RMS= 0.96659E-03 Markov E=    -406.5189602     t=   631638.8
Qu     154416 E=     -406.4177156544 steps=  973 RMS= 0.93384E-03 Markov E=    -406.5189602     t=   631643.0
Qu     154417 E=     -393.6936380265 steps=  646 RMS= 0.80259E-03 Markov E=    -406.4177157     t=   631645.6
Qu     154418 E=     -403.4785116822 steps=  535 RMS= 0.74770E-03 Markov E=    -406.4177157     t=   631647.5
Qu     154419 E=     -388.4097141481 steps=  905 RMS= 0.84302E-03 Markov E=    -406.4177157     t=   631651.4
Qu     154420 E=     -403.4784778867 steps=  525 RMS= 0.91054E-03 Markov E=    -406.4177157     t=   631653.3
Qu     154421 E=     -387.3111839751 steps=  547 RMS= 0.68174E-03 Markov E=    -406.4177157     t=   631655.3
Qu     154422 E=     -406.5190048327 steps=  451 RMS= 0.90906E-03 Markov E=    -406.4177157     t=   631656.7
Qu     154423 E=     -406.5189742898 steps=  374 RMS= 0.85081E-03 Markov E=    -406.5190048     t=   631657.9
Qu     154424 E=     -382.3957754366 steps=  622 RMS= 0.77601E-03 Markov E=    -406.5189743     t=   631660.1
Qu     154425 E=     -403.4785152431 steps=  488 RMS= 0.99603E-03 Markov E=    -406.5189743     t=   631661.8
Qu     154426 E=     -406.5189938954 steps=  346 RMS= 0.83093E-03 Markov E=    -406.5189743     t=   631662.8
Qu     154427 E=     -402.2401558961 steps=  530 RMS= 0.86575E-03 Markov E=    -406.5189939     t=   631664.7
Qu     154428 E=     -402.5177551318 steps=  668 RMS= 0.94513E-03 Markov E=    -406.5189939     t=   631667.3
Qu     154429 E=     -382.4195064100 steps=  505 RMS= 0.99582E-03 Markov E=    -406.5189939     t=   631669.1
Qu     154430 E=     -391.0657812419 steps=  550 RMS= 0.85342E-03 Markov E=    -406.5189939     t=   631671.0
Qu     154431 E=     -403.3903305656 steps=  376 RMS= 0.82409E-03 Markov E=    -406.5189939     t=   631672.2
Qu     154432 E=     -403.3903129400 steps=  412 RMS= 0.90319E-03 Markov E=    -403.3903306     t=   631673.4
Qu     154433 E=     -398.6918026783 steps=  694 RMS= 0.94102E-03 Markov E=    -403.3903129     t=   631676.2
Qu     154434 E=     -376.8146132009 steps=  495 RMS= 0.97669E-03 Markov E=    -403.3903129     t=   631677.9
Qu     154435 E=   147606.8854114466 steps= 5766 RMS= 0.96189E-03 Markov E=    -403.3903129     t=   631709.1
Qu     154436 E=     -395.6329949970 steps=  661 RMS= 0.87077E-03 Markov E=    -403.3903129     t=   631711.7
Qu     154437 E=     -398.6918026064 steps=  578 RMS= 0.89681E-03 Markov E=    -403.3903129     t=   631713.9
Qu     154438 E=     -403.3903153890 steps=  375 RMS= 0.96094E-03 Markov E=    -403.3903129     t=   631715.0
Qu     154439 E=     -409.8429238836 steps=  753 RMS= 0.85007E-03 Markov E=    -403.3903154     t=   631718.1
Qu     154440 E=     -405.0076119095 steps=  453 RMS= 0.98959E-03 Markov E=    -409.8429239     t=   631719.6
Qu     154441 E=     -405.0075319821 steps=  575 RMS= 0.99523E-03 Markov E=    -409.8429239     t=   631721.7
Qu     154442 E=     -391.4338362723 steps=  675 RMS= 0.85288E-03 Markov E=    -409.8429239     t=   631724.3
Qu     154443 E=     -405.0076020003 steps=  454 RMS= 0.94608E-03 Markov E=    -409.8429239     t=   631725.8
Qu     154444 E=     -399.5638859377 steps=  393 RMS= 0.80803E-03 Markov E=    -409.8429239     t=   631727.0
Qu     154445 E=     -405.0075834085 steps=  483 RMS= 0.99804E-03 Markov E=    -409.8429239     t=   631728.6
Qu     154446 E=     -405.2715313472 steps=  442 RMS= 0.96851E-03 Markov E=    -409.8429239     t=   631730.1
Qu     154447 E=     -409.8429106005 steps=  342 RMS= 0.97961E-03 Markov E=    -409.8429239     t=   631731.0
Qu     154448 E=     -400.5483350587 steps=  792 RMS= 0.63780E-03 Markov E=    -409.8429106     t=   631734.3
Qu     154449 E=   147604.1377863462 steps= 3110 RMS= 0.87469E-03 Markov E=    -409.8429106     t=   631750.7
Qu     154450 E=     -405.0076190030 steps=  437 RMS= 0.85132E-03 Markov E=    -409.8429106     t=   631752.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     154451 E=     2091.2512607500 steps=  948 RMS= 0.85729E-03 Markov E=    -409.8429106     t=   631756.3
Qu     154452 E=     -402.6962165255 steps=  701 RMS= 0.78821E-03 Markov E=    -409.8429106     t=   631759.2
Qu     154453 E=     -405.0076241464 steps=  585 RMS= 0.86238E-03 Markov E=    -409.8429106     t=   631761.3
Qu     154454 E=     -409.8429218535 steps=  431 RMS= 0.94194E-03 Markov E=    -409.8429106     t=   631762.7
Qu     154455 E=     -405.2714402483 steps=  577 RMS= 0.92375E-03 Markov E=    -409.8429219     t=   631764.8
Qu     154456 E=     -405.0076206583 steps=  547 RMS= 0.74351E-03 Markov E=    -409.8429219     t=   631766.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154457  did not converge
Qu     154457 E=   557867.3191462458 steps= 4776 RMS= 0.21099E-01 Markov E=    -409.8429219     t=   631793.1
Qu     154458 E=     -399.2292235582 steps=  404 RMS= 0.97071E-03 Markov E=    -409.8429219     t=   631794.3
Qu     154459 E=     -409.8429135841 steps=  451 RMS= 0.78802E-03 Markov E=    -409.8429219     t=   631795.8
Qu     154460 E=     -409.8429181873 steps=  450 RMS= 0.77668E-03 Markov E=    -409.8429136     t=   631797.3
Qu     154461 E=     -409.8429126723 steps=  435 RMS= 0.85300E-03 Markov E=    -409.8429182     t=   631798.7
Qu     154462 E=     -405.1264291505 steps=  654 RMS= 0.97190E-03 Markov E=    -409.8429127     t=   631801.2
Qu     154463 E=     -409.8428990331 steps=  311 RMS= 0.95720E-03 Markov E=    -409.8429127     t=   631802.1
Qu     154464 E=     -390.2989828443 steps=  921 RMS= 0.91536E-03 Markov E=    -409.8428990     t=   631806.1
Qu     154465 E=     -381.9785175667 steps=  707 RMS= 0.85721E-03 Markov E=    -409.8428990     t=   631809.0
Qu     154466 E=     -387.1826622847 steps=  825 RMS= 0.96506E-03 Markov E=    -409.8428990     t=   631812.4
Qu     154467 E=     -409.8429515163 steps=  441 RMS= 0.98644E-03 Markov E=    -409.8428990     t=   631813.8
Qu     154468 E=     -405.2715009000 steps=  446 RMS= 0.99978E-03 Markov E=    -409.8429515     t=   631815.2
Qu     154469 E=     -409.9262077807 steps=  841 RMS= 0.89482E-03 Markov E=    -409.8429515     t=   631818.7
Qu     154470 E=     -409.8428514169 steps=  297 RMS= 0.85240E-03 Markov E=    -409.9262078     t=   631819.5
Qu     154471 E=     -393.1807987810 steps=  633 RMS= 0.98595E-03 Markov E=    -409.8428514     t=   631821.8
Qu     154472 E=     -405.0076111621 steps=  458 RMS= 0.96200E-03 Markov E=    -409.8428514     t=   631823.3
Qu     154473 E=     2109.2110186034 steps=  659 RMS= 0.50421E-03 Markov E=    -409.8428514     t=   631825.9
Qu     154474 E=     -409.8429077012 steps=  392 RMS= 0.99413E-03 Markov E=    -409.8428514     t=   631827.0
Qu     154475 E=     -410.1900035212 steps=  340 RMS= 0.97559E-03 Markov E=    -409.8429077     t=   631828.0
Qu     154476 E=     -409.8429127746 steps=  376 RMS= 0.79487E-03 Markov E=    -410.1900035     t=   631829.1
Qu     154477 E=     -405.0076048461 steps=  407 RMS= 0.79402E-03 Markov E=    -409.8429128     t=   631830.4
Qu     154478 E=     -389.4677478809 steps=  508 RMS= 0.79402E-03 Markov E=    -409.8429128     t=   631832.2
Qu     154479 E=     -386.3800673828 steps=  631 RMS= 0.88204E-03 Markov E=    -409.8429128     t=   631834.6
Qu     154480 E=     -399.2331563160 steps=  536 RMS= 0.86329E-03 Markov E=    -409.8429128     t=   631836.5
Qu     154481 E=     -409.8429112080 steps=  404 RMS= 0.89317E-03 Markov E=    -409.8429128     t=   631837.7
Qu     154482 E=     -405.0076044119 steps=  496 RMS= 0.98248E-03 Markov E=    -409.8429112     t=   631839.4
Qu     154483 E=     -409.8429184677 steps=  420 RMS= 0.79125E-03 Markov E=    -409.8429112     t=   631840.7
Qu     154484 E=     -378.2715180489 steps=  853 RMS= 0.90354E-03 Markov E=    -409.8429185     t=   631844.3
Qu     154485 E=     -405.2785553437 steps=  725 RMS= 0.78130E-03 Markov E=    -409.8429185     t=   631847.2
Qu     154486 E=     -405.0076132045 steps=  400 RMS= 0.87929E-03 Markov E=    -409.8429185     t=   631848.5
Qu     154487 E=     -386.8409466357 steps=  603 RMS= 0.97756E-03 Markov E=    -409.8429185     t=   631850.8
Qu     154488 E=     -409.8429450159 steps=  532 RMS= 0.97442E-03 Markov E=    -409.8429185     t=   631852.6
Qu     154489 E=     -403.7231913703 steps=  512 RMS= 0.94470E-03 Markov E=    -409.8429450     t=   631854.4
Qu     154490 E=     -406.7786988952 steps=  380 RMS= 0.96051E-03 Markov E=    -409.8429450     t=   631855.5
Qu     154491 E=     -396.2860547866 steps=  523 RMS= 0.93693E-03 Markov E=    -409.8429450     t=   631857.3
Qu     154492 E=     -399.7265459098 steps=  375 RMS= 0.85578E-03 Markov E=    -409.8429450     t=   631858.4
Qu     154493 E=     -399.7265285897 steps=  344 RMS= 0.88081E-03 Markov E=    -409.8429450     t=   631859.4
Qu     154494 E=     -409.8429235478 steps= 1115 RMS= 0.97399E-03 Markov E=    -409.8429450     t=   631864.3
Qu     154495 E=     -386.5123673164 steps=  783 RMS= 0.68543E-03 Markov E=    -409.8429235     t=   631867.5
Qu     154496 E=     -388.1485944057 steps=  696 RMS= 0.97839E-03 Markov E=    -409.8429235     t=   631870.2
Qu     154497 E=     -409.8428889252 steps=  315 RMS= 0.93531E-03 Markov E=    -409.8429235     t=   631871.1
Qu     154498 E=     -380.0367081447 steps=  785 RMS= 0.79868E-03 Markov E=    -409.8428889     t=   631874.3
Qu     154499 E=     -408.4666061315 steps=  400 RMS= 0.78604E-03 Markov E=    -409.8428889     t=   631875.5
Qu     154500 E=     -403.2466633816 steps=  379 RMS= 0.88667E-03 Markov E=    -408.4666061     t=   631876.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     154501 E=     -392.3549361810 steps=  533 RMS= 0.82854E-03 Markov E=    -408.4666061     t=   631878.6
Qu     154502 E=     -405.6483209053 steps=  417 RMS= 0.92463E-03 Markov E=    -408.4666061     t=   631879.9
Qu     154503 E=     -407.1868265235 steps=  359 RMS= 0.97072E-03 Markov E=    -408.4666061     t=   631880.9
Qu     154504 E=     -405.6143876484 steps=  437 RMS= 0.76987E-03 Markov E=    -408.4666061     t=   631882.3
Qu     154505 E=     -405.6483272871 steps=  504 RMS= 0.84787E-03 Markov E=    -408.4666061     t=   631884.0
Qu     154506 E=     -405.2715257111 steps=  486 RMS= 0.96632E-03 Markov E=    -408.4666061     t=   631885.7
Qu     154507 E=     -405.7565738720 steps=  479 RMS= 0.93462E-03 Markov E=    -408.4666061     t=   631887.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154508  did not converge
Qu     154508 E=  1644846.1573476580 steps= 5030 RMS= 0.25222E-01 Markov E=    -408.4666061     t=   631911.3
Qu     154509 E=     -405.6155668644 steps=  646 RMS= 0.98997E-03 Markov E=    -408.4666061     t=   631913.5
Qu     154510 E=     -407.1868282998 steps=  367 RMS= 0.97338E-03 Markov E=    -408.4666061     t=   631914.5
Qu     154511 E=     -378.5730533627 steps=  729 RMS= 0.86637E-03 Markov E=    -408.4666061     t=   631917.0
WARNING - Quench  154512  did not converge
Qu     154512 E=   919928.3490510272 steps=10000 RMS= 0.57688     Markov E=    -408.4666061     t=   631961.4
Qu     154513 E=     -394.2782323234 steps=  499 RMS= 0.96814E-03 Markov E=    -408.4666061     t=   631962.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154514  did not converge
Qu     154514 E=     2917.0007382541 steps=  988 RMS= 0.63041E-01 Markov E=    -408.4666061     t=   631966.6
Qu     154515 E=     -405.0162215526 steps=  634 RMS= 0.70324E-03 Markov E=    -408.4666061     t=   631968.6
Qu     154516 E=     -408.4666081973 steps=  302 RMS= 0.74656E-03 Markov E=    -408.4666061     t=   631969.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154517  did not converge
Qu     154517 E=     -400.8192509416 steps=  989 RMS= 0.83599E-01 Markov E=    -408.4666082     t=   631973.1
Qu     154518 E=     -389.9312466743 steps=  480 RMS= 0.86909E-03 Markov E=    -408.4666082     t=   631974.5
Qu     154519 E=     -387.6331700982 steps=  742 RMS= 0.81704E-03 Markov E=    -408.4666082     t=   631977.0
Qu     154520 E=     -405.6143981426 steps=  504 RMS= 0.95133E-03 Markov E=    -408.4666082     t=   631978.6
Qu     154521 E=     -392.3391431009 steps= 1114 RMS= 0.86309E-03 Markov E=    -408.4666082     t=   631982.8
Qu     154522 E=     -405.6483239812 steps=  537 RMS= 0.88756E-03 Markov E=    -408.4666082     t=   631984.5
Qu     154523 E=     -401.2547301723 steps=  577 RMS= 0.79020E-03 Markov E=    -408.4666082     t=   631986.3
Qu     154524 E=     -405.6483168708 steps=  491 RMS= 0.87244E-03 Markov E=    -408.4666082     t=   631987.8
Qu     154525 E=     -391.9354176612 steps=  586 RMS= 0.96440E-03 Markov E=    -408.4666082     t=   631989.7
Qu     154526 E=     -403.9262616603 steps=  407 RMS= 0.91775E-03 Markov E=    -408.4666082     t=   631990.9
Qu     154527 E=     -405.6483583146 steps=  524 RMS= 0.88829E-03 Markov E=    -408.4666082     t=   631992.5
Qu     154528 E=     -387.4218977252 steps=  749 RMS= 0.85371E-03 Markov E=    -408.4666082     t=   631995.1
Qu     154529 E=     -405.6144665363 steps=  790 RMS= 0.94182E-03 Markov E=    -408.4666082     t=   631997.8
Qu     154530 E=     -387.3203540155 steps=  740 RMS= 0.91819E-03 Markov E=    -408.4666082     t=   632000.3
Qu     154531 E=     -408.4666209115 steps=  360 RMS= 0.78441E-03 Markov E=    -408.4666082     t=   632001.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154532  did not converge
Qu     154532 E=  1644852.7966103690 steps= 8464 RMS= 0.23736E-01 Markov E=    -408.4666209     t=   632039.3
Qu     154533 E=     -401.2807620468 steps=  641 RMS= 0.88183E-03 Markov E=    -408.4666209     t=   632041.5
Qu     154534 E=     -408.4666130351 steps=  329 RMS= 0.88754E-03 Markov E=    -408.4666209     t=   632042.3
Qu     154535 E=     -403.7252984786 steps=  590 RMS= 0.99914E-03 Markov E=    -408.4666130     t=   632044.2
Qu     154536 E=     -408.4665792329 steps=  388 RMS= 0.91427E-03 Markov E=    -408.4666130     t=   632045.3
Qu     154537 E=     -391.3653571880 steps=  628 RMS= 0.96993E-03 Markov E=    -408.4665792     t=   632047.4
Qu     154538 E=     -408.4666002380 steps=  335 RMS= 0.89519E-03 Markov E=    -408.4665792     t=   632048.3
Qu     154539 E=     -400.3366110887 steps=  694 RMS= 0.96622E-03 Markov E=    -408.4666002     t=   632050.6
Qu     154540 E=     -409.8429154882 steps=  360 RMS= 0.87852E-03 Markov E=    -408.4666002     t=   632051.6
Qu     154541 E=     -385.1922289316 steps=  644 RMS= 0.85733E-03 Markov E=    -409.8429155     t=   632053.7
Qu     154542 E=     -387.5165114757 steps=  570 RMS= 0.79178E-03 Markov E=    -409.8429155     t=   632055.5
Qu     154543 E=     -386.7611392396 steps=  589 RMS= 0.77260E-03 Markov E=    -409.8429155     t=   632057.4
Qu     154544 E=     -405.0076070347 steps=  415 RMS= 0.79168E-03 Markov E=    -409.8429155     t=   632058.6
Qu     154545 E=     -405.2715270907 steps=  488 RMS= 0.96418E-03 Markov E=    -409.8429155     t=   632060.0
Qu     154546 E=     -409.8428943384 steps=  286 RMS= 0.92779E-03 Markov E=    -409.8429155     t=   632060.8
Qu     154547 E=     -409.8428948868 steps=  333 RMS= 0.82294E-03 Markov E=    -409.8428943     t=   632061.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154548  did not converge
Qu     154548 E=   580361.5009773637 steps= 7965 RMS= 0.44400E-02 Markov E=    -409.8428949     t=   632097.8
Qu     154549 E=     -409.8429221461 steps=  406 RMS= 0.88043E-03 Markov E=    -409.8428949     t=   632099.0
Qu     154550 E=     -397.8925770032 steps=  572 RMS= 0.93519E-03 Markov E=    -409.8429221     t=   632100.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     154551 E=     -405.2715173890 steps=  555 RMS= 0.96143E-03 Markov E=    -409.8429221     t=   632102.6
Qu     154552 E=     -409.8428994048 steps=  475 RMS= 0.93664E-03 Markov E=    -409.8429221     t=   632104.0
Qu     154553 E=     -409.8429197144 steps=  483 RMS= 0.88462E-03 Markov E=    -409.8428994     t=   632105.4
Qu     154554 E=     -409.8428974248 steps=  335 RMS= 0.94808E-03 Markov E=    -409.8429197     t=   632106.3
Qu     154555 E=     -402.5935797335 steps=  668 RMS= 0.88366E-03 Markov E=    -409.8428974     t=   632108.5
Qu     154556 E=     -389.8357042671 steps=  799 RMS= 0.92288E-03 Markov E=    -409.8428974     t=   632111.3
Qu     154557 E=     -405.0076154256 steps=  772 RMS= 0.92986E-03 Markov E=    -409.8428974     t=   632114.1
Qu     154558 E=     -393.4543536686 steps=  884 RMS= 0.95775E-03 Markov E=    -409.8428974     t=   632117.3
Qu     154559 E=     -409.8429241248 steps=  385 RMS= 0.99874E-03 Markov E=    -409.8428974     t=   632118.4
Qu     154560 E=     -409.8428659857 steps=  347 RMS= 0.97896E-03 Markov E=    -409.8429241     t=   632119.3
Qu     154561 E=     -409.8429254430 steps=  355 RMS= 0.81155E-03 Markov E=    -409.8428660     t=   632120.2
Qu     154562 E=     -409.8429134801 steps=  426 RMS= 0.95886E-03 Markov E=    -409.8429254     t=   632121.4
Qu     154563 E=     -409.8428876631 steps=  368 RMS= 0.98558E-03 Markov E=    -409.8429135     t=   632122.4
Qu     154564 E=     -399.7265255330 steps=  378 RMS= 0.85914E-03 Markov E=    -409.8428877     t=   632123.4
Qu     154565 E=     -409.8429040433 steps=  433 RMS= 0.79963E-03 Markov E=    -409.8428877     t=   632124.6
Qu     154566 E=     -390.2910058210 steps=  501 RMS= 0.52426E-03 Markov E=    -409.8429040     t=   632126.1
Qu     154567 E=     -409.8429084996 steps=  350 RMS= 0.90079E-03 Markov E=    -409.8429040     t=   632127.1
Qu     154568 E=     -400.2024265588 steps=  638 RMS= 0.81794E-03 Markov E=    -409.8429085     t=   632129.2
Qu     154569 E=     -387.0898154049 steps=  620 RMS= 0.91398E-03 Markov E=    -409.8429085     t=   632131.2
Qu     154570 E=     -409.8428392373 steps=  349 RMS= 0.94685E-03 Markov E=    -409.8429085     t=   632132.1
Qu     154571 E=     -394.6129527020 steps=  484 RMS= 0.90362E-03 Markov E=    -409.8428392     t=   632133.6
Qu     154572 E=     -399.7265542326 steps=  509 RMS= 0.89017E-03 Markov E=    -409.8428392     t=   632135.2
Qu     154573 E=     -397.8033564817 steps=  548 RMS= 0.93878E-03 Markov E=    -409.8428392     t=   632136.9
Qu     154574 E=     -393.0425940741 steps=  797 RMS= 0.95838E-03 Markov E=    -409.8428392     t=   632139.7
Qu     154575 E=     -409.8429170769 steps=  375 RMS= 0.70980E-03 Markov E=    -409.8428392     t=   632140.7
Qu     154576 E=     -409.8429170202 steps=  456 RMS= 0.83047E-03 Markov E=    -409.8429171     t=   632142.1
Qu     154577 E=     -401.9835159703 steps=  478 RMS= 0.77149E-03 Markov E=    -409.8429170     t=   632143.5
Qu     154578 E=     -405.2715045879 steps=  512 RMS= 0.90578E-03 Markov E=    -409.8429170     t=   632145.1
Qu     154579 E=     -409.8429012038 steps=  376 RMS= 0.98588E-03 Markov E=    -409.8429170     t=   632146.1
Qu     154580 E=     -409.8428722381 steps=  346 RMS= 0.99031E-03 Markov E=    -409.8429012     t=   632147.0
Qu     154581 E=     -393.4875893502 steps=  955 RMS= 0.86324E-03 Markov E=    -409.8428722     t=   632150.5
Qu     154582 E=     -387.0824300505 steps=  726 RMS= 0.77153E-03 Markov E=    -409.8428722     t=   632153.0
Qu     154583 E=     -402.6357126749 steps=  528 RMS= 0.86940E-03 Markov E=    -409.8428722     t=   632154.6
Qu     154584 E=     -405.0075911016 steps=  407 RMS= 0.94568E-03 Markov E=    -409.8428722     t=   632155.8
Qu     154585 E=     -399.2292291670 steps=  451 RMS= 0.79329E-03 Markov E=    -409.8428722     t=   632157.1
Qu     154586 E=     -399.7265358608 steps=  406 RMS= 0.93099E-03 Markov E=    -409.8428722     t=   632158.2
Qu     154587 E=     -409.8428748131 steps=  339 RMS= 0.91536E-03 Markov E=    -409.8428722     t=   632159.1
Qu     154588 E=     -409.8428934547 steps=  314 RMS= 0.94607E-03 Markov E=    -409.8428748     t=   632159.9
Qu     154589 E=     -353.1636914250 steps=  797 RMS= 0.77179E-03 Markov E=    -409.8428935     t=   632162.7
Qu     154590 E=     -386.6758460653 steps=  672 RMS= 0.83235E-03 Markov E=    -409.8428935     t=   632165.0
Qu     154591 E=     -375.3410154055 steps=  585 RMS= 0.95835E-03 Markov E=    -409.8428935     t=   632166.9
WARNING - Quench  154592  did not converge
Qu     154592 E=  1644847.1075399220 steps=10000 RMS= 0.34571     Markov E=    -409.8428935     t=   632211.9
Qu     154593 E=     -403.3903151167 steps=  431 RMS= 0.84900E-03 Markov E=    -409.8428935     t=   632213.1
Qu     154594 E=     -390.8580527351 steps=  442 RMS= 0.98893E-03 Markov E=    -409.8428935     t=   632214.4
Qu     154595 E=     -387.4199675782 steps=  805 RMS= 0.82195E-03 Markov E=    -409.8428935     t=   632217.2
Qu     154596 E=     -396.5586754041 steps=  463 RMS= 0.96295E-03 Markov E=    -409.8428935     t=   632218.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154597  did not converge
Qu     154597 E=   145938.0733335452 steps= 5179 RMS= 0.18758E-02 Markov E=    -409.8428935     t=   632240.8
Qu     154598 E=     -409.8429293237 steps=  515 RMS= 0.99060E-03 Markov E=    -409.8428935     t=   632242.4
Qu     154599 E=     -388.8915782817 steps=  500 RMS= 0.98294E-03 Markov E=    -409.8429293     t=   632244.0
Qu     154600 E=     -405.0085365443 steps=  585 RMS= 0.91370E-03 Markov E=    -409.8429293     t=   632245.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     154601 E=     -383.1018165706 steps=  637 RMS= 0.98360E-03 Markov E=    -409.8429293     t=   632248.0
Qu     154602 E=     -409.8429230875 steps=  358 RMS= 0.98676E-03 Markov E=    -409.8429293     t=   632249.0
Qu     154603 E=     -405.0075768584 steps=  464 RMS= 0.97468E-03 Markov E=    -409.8429231     t=   632250.3
Qu     154604 E=     -409.8429217782 steps=  437 RMS= 0.99670E-03 Markov E=    -409.8429231     t=   632251.6
Qu     154605 E=     -392.9834661811 steps=  516 RMS= 0.95505E-03 Markov E=    -409.8429218     t=   632253.2
Qu     154606 E=     -405.0076212476 steps=  447 RMS= 0.67409E-03 Markov E=    -409.8429218     t=   632254.5
Qu     154607 E=     -395.1947728585 steps=  497 RMS= 0.99564E-03 Markov E=    -409.8429218     t=   632256.0
WARNING - Quench  154608  did not converge
Qu     154608 E=  1014865.7873911130 steps=10000 RMS= 0.93625     Markov E=    -409.8429218     t=   632301.1
Qu     154609 E=     -409.8428971384 steps=  361 RMS= 0.94069E-03 Markov E=    -409.8429218     t=   632302.0
Qu     154610 E=     -409.8428889989 steps=  319 RMS= 0.96975E-03 Markov E=    -409.8428971     t=   632302.8
Qu     154611 E=     -409.8429169457 steps=  384 RMS= 0.75341E-03 Markov E=    -409.8428890     t=   632303.9
Qu     154612 E=     -391.7284022162 steps=  637 RMS= 0.89061E-03 Markov E=    -409.8429169     t=   632306.0
Qu     154613 E=     3280.0196383748 steps=  744 RMS= 0.78866E-03 Markov E=    -409.8429169     t=   632308.5
Qu     154614 E=     -409.8428935882 steps=  353 RMS= 0.79754E-03 Markov E=    -409.8429169     t=   632309.5
Qu     154615 E=     -409.8429431902 steps=  540 RMS= 0.96756E-03 Markov E=    -409.8428936     t=   632311.2
Qu     154616 E=     -405.0075953398 steps=  486 RMS= 0.95283E-03 Markov E=    -409.8429432     t=   632312.6
Qu     154617 E=     -409.8428920307 steps=  295 RMS= 0.90201E-03 Markov E=    -409.8429432     t=   632313.3
Qu     154618 E=     -399.3426843623 steps=  376 RMS= 0.91300E-03 Markov E=    -409.8428920     t=   632314.4
Qu     154619 E=     -409.8630852624 steps=  714 RMS= 0.98025E-03 Markov E=    -409.8428920     t=   632316.8
Qu     154620 E=     -405.0185038922 steps=  717 RMS= 0.93604E-03 Markov E=    -409.8630853     t=   632319.2
Qu     154621 E=     -405.0076059425 steps=  766 RMS= 0.78922E-03 Markov E=    -409.8630853     t=   632321.9
Qu     154622 E=     2972.5811048532 steps=  665 RMS= 0.80410E-03 Markov E=    -409.8630853     t=   632324.2
Qu     154623 E=     -387.8391309225 steps=  519 RMS= 0.99588E-03 Markov E=    -409.8630853     t=   632325.7
Qu     154624 E=     -399.7265178322 steps=  384 RMS= 0.84879E-03 Markov E=    -409.8630853     t=   632326.7
Qu     154625 E=     -399.7266833254 steps=  381 RMS= 0.89884E-03 Markov E=    -409.8630853     t=   632327.8
Qu     154626 E=     -404.6799051623 steps=  389 RMS= 0.95314E-03 Markov E=    -409.8630853     t=   632328.8
Qu     154627 E=     -404.4494406946 steps=  705 RMS= 0.96465E-03 Markov E=    -409.8630853     t=   632331.2
Qu     154628 E=     -409.8429093397 steps=  378 RMS= 0.95974E-03 Markov E=    -409.8630853     t=   632332.2
Qu     154629 E=     -409.8428825141 steps=  332 RMS= 0.98313E-03 Markov E=    -409.8429093     t=   632333.1
Qu     154630 E=     -386.2558767505 steps=  950 RMS= 0.85500E-03 Markov E=    -409.8428825     t=   632336.5
Qu     154631 E=     -409.8429055373 steps=  345 RMS= 0.98617E-03 Markov E=    -409.8428825     t=   632337.4
Qu     154632 E=     -409.8429123521 steps=  412 RMS= 0.79701E-03 Markov E=    -409.8429055     t=   632338.6
Qu     154633 E=     -410.1900171434 steps=  515 RMS= 0.96684E-03 Markov E=    -409.8429124     t=   632340.2
Qu     154634 E=     -405.2513256734 steps=  572 RMS= 0.96758E-03 Markov E=    -410.1900171     t=   632341.9
Qu     154635 E=     -388.7981861816 steps=  687 RMS= 0.49325E-03 Markov E=    -410.1900171     t=   632344.3
Qu     154636 E=     -410.1899750146 steps=  210 RMS= 0.87953E-03 Markov E=    -410.1900171     t=   632344.7
Qu     154637 E=     -393.6788160592 steps=  546 RMS= 0.87376E-03 Markov E=    -410.1899750     t=   632346.5
Qu     154638 E=     -380.3948222962 steps=  491 RMS= 0.90887E-03 Markov E=    -410.1899750     t=   632347.9
Qu     154639 E=     -405.2715295482 steps=  435 RMS= 0.97702E-03 Markov E=    -410.1899750     t=   632349.2
Qu     154640 E=     -405.6144067923 steps=  367 RMS= 0.91411E-03 Markov E=    -405.2715295     t=   632350.2
Qu     154641 E=     -405.6968863173 steps=  709 RMS= 0.81672E-03 Markov E=    -405.6144068     t=   632352.6
Qu     154642 E=     -405.6143980789 steps=  424 RMS= 0.89641E-03 Markov E=    -405.6968863     t=   632353.8
Qu     154643 E=     -405.6143881931 steps=  388 RMS= 0.85886E-03 Markov E=    -405.6143981     t=   632354.8
Qu     154644 E=     -405.6144022794 steps=  561 RMS= 0.92890E-03 Markov E=    -405.6143882     t=   632356.6
Qu     154645 E=     -388.9917689482 steps=  656 RMS= 0.91359E-03 Markov E=    -405.6144023     t=   632358.9
Qu     154646 E=     -405.6144001041 steps=  437 RMS= 0.94406E-03 Markov E=    -405.6144023     t=   632360.1
Qu     154647 E=     -405.6143740820 steps=  349 RMS= 0.98615E-03 Markov E=    -405.6144001     t=   632361.0
Qu     154648 E=     -405.6144115186 steps=  413 RMS= 0.94748E-03 Markov E=    -405.6143741     t=   632362.2
Qu     154649 E=     -409.5888975968 steps=  504 RMS= 0.95965E-03 Markov E=    -405.6144115     t=   632363.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154650  did not converge
Qu     154650 E=     -393.7794130728 steps=  983 RMS= 0.11637     Markov E=    -409.5888976     t=   632367.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     154651 E=     -382.1431482663 steps=  737 RMS= 0.83981E-03 Markov E=    -409.5888976     t=   632369.9
Qu     154652 E=     -396.6510892554 steps=  725 RMS= 0.90610E-03 Markov E=    -409.5888976     t=   632372.4
Qu     154653 E=     -405.6143442379 steps=  668 RMS= 0.92088E-03 Markov E=    -409.5888976     t=   632374.7
Qu     154654 E=     -379.0539878651 steps=  757 RMS= 0.99939E-03 Markov E=    -409.5888976     t=   632377.3
Qu     154655 E=     -392.3768574712 steps=  914 RMS= 0.80207E-03 Markov E=    -409.5888976     t=   632380.6
Qu     154656 E=     -405.6144243821 steps=  522 RMS= 0.96626E-03 Markov E=    -409.5888976     t=   632382.2
Qu     154657 E=     -402.0246801503 steps=  445 RMS= 0.98187E-03 Markov E=    -405.6144244     t=   632383.5
Qu     154658 E=     -395.2196615781 steps=  599 RMS= 0.94161E-03 Markov E=    -405.6144244     t=   632385.4
Qu     154659 E=     -401.2547040061 steps=  594 RMS= 0.95029E-03 Markov E=    -405.6144244     t=   632387.4
Qu     154660 E=     -392.7867990859 steps=  524 RMS= 0.77206E-03 Markov E=    -405.6144244     t=   632389.0
Qu     154661 E=     -405.6144087444 steps=  501 RMS= 0.92064E-03 Markov E=    -405.6144244     t=   632390.6
Qu     154662 E=     -405.6143747950 steps=  452 RMS= 0.96985E-03 Markov E=    -405.6144087     t=   632391.9
Qu     154663 E=     -405.6148317131 steps=  594 RMS= 0.75719E-03 Markov E=    -405.6143748     t=   632393.8
Qu     154664 E=     -402.7571975567 steps=  657 RMS= 0.97890E-03 Markov E=    -405.6148317     t=   632396.1
Qu     154665 E=     -405.6143781340 steps=  421 RMS= 0.95608E-03 Markov E=    -405.6148317     t=   632397.2
Qu     154666 E=     -405.6143835610 steps=  354 RMS= 0.77102E-03 Markov E=    -405.6143781     t=   632398.2
Qu     154667 E=     -405.6144175938 steps=  523 RMS= 0.90043E-03 Markov E=    -405.6143836     t=   632399.8
Qu     154668 E=     -403.3850294970 steps=  364 RMS= 0.79725E-03 Markov E=    -405.6144176     t=   632400.8
Qu     154669 E=     -400.7901799806 steps=  515 RMS= 0.91270E-03 Markov E=    -405.6144176     t=   632402.4
Qu     154670 E=     -405.6144205726 steps=  657 RMS= 0.82126E-03 Markov E=    -405.6144176     t=   632404.6
Qu     154671 E=     -405.8250512439 steps=  353 RMS= 0.91677E-03 Markov E=    -405.6144206     t=   632405.6
Qu     154672 E=     -405.8250226614 steps=  466 RMS= 0.99466E-03 Markov E=    -405.8250512     t=   632407.0
WARNING - Quench  154673  did not converge
Qu     154673 E=  2878736.4304478660 steps=10000 RMS=  4.3600     Markov E=    -405.8250227     t=   632451.9
Qu     154674 E=     -400.8091536267 steps=  443 RMS= 0.94546E-03 Markov E=    -405.8250227     t=   632453.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154675  did not converge
Qu     154675 E=   407364.7800390085 steps= 5196 RMS= 0.38002E-02 Markov E=    -405.8250227     t=   632476.7
Qu     154676 E=     -400.4637573869 steps=  655 RMS= 0.99028E-03 Markov E=    -405.8250227     t=   632478.9
Qu     154677 E=     -409.7445329414 steps=  335 RMS= 0.91778E-03 Markov E=    -405.8250227     t=   632479.8
Qu     154678 E=     4463.3055582918 steps=  903 RMS= 0.90451E-03 Markov E=    -409.7445329     t=   632482.8
Qu     154679 E=     -390.7206018396 steps=  844 RMS= 0.78417E-03 Markov E=    -409.7445329     t=   632485.9
Qu     154680 E=     -393.2831696350 steps=  567 RMS= 0.98492E-03 Markov E=    -409.7445329     t=   632487.7
Qu     154681 E=     -387.5689227003 steps=  614 RMS= 0.68986E-03 Markov E=    -409.7445329     t=   632489.7
Qu     154682 E=     -395.4211987127 steps=  490 RMS= 0.97774E-03 Markov E=    -409.7445329     t=   632491.2
Qu     154683 E=     -383.4674022594 steps=  523 RMS= 0.94532E-03 Markov E=    -409.7445329     t=   632492.9
Qu     154684 E=     -405.8250748978 steps=  644 RMS= 0.90465E-03 Markov E=    -409.7445329     t=   632495.0
Qu     154685 E=     -395.4345858690 steps=  500 RMS= 0.75916E-03 Markov E=    -409.7445329     t=   632496.6
Qu     154686 E=     2111.0216818701 steps=  809 RMS= 0.86698E-03 Markov E=    -409.7445329     t=   632499.4
Qu     154687 E=     -409.7445608185 steps=  306 RMS= 0.76816E-03 Markov E=    -409.7445329     t=   632500.2
Qu     154688 E=     -405.8250806273 steps=  456 RMS= 0.98552E-03 Markov E=    -409.7445608     t=   632501.5
Qu     154689 E=     3313.9084643376 steps=  730 RMS= 0.75698E-03 Markov E=    -409.7445608     t=   632504.0
Qu     154690 E=     -395.0145948166 steps=  473 RMS= 0.93541E-03 Markov E=    -409.7445608     t=   632505.4
Qu     154691 E=     -402.6676164653 steps=  578 RMS= 0.85218E-03 Markov E=    -409.7445608     t=   632507.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     154692 E=     -385.4684032700 steps=  864 RMS= 0.95927E-03 Markov E=    -409.7445608     t=   632510.8
Qu     154693 E=     -405.8250813135 steps=  512 RMS= 0.80711E-03 Markov E=    -409.7445608     t=   632512.4
Qu     154694 E=     -393.4222246663 steps=  688 RMS= 0.98654E-03 Markov E=    -409.7445608     t=   632514.7
Qu     154695 E=     -405.8250394315 steps=  398 RMS= 0.95168E-03 Markov E=    -409.7445608     t=   632515.8
Qu     154696 E=     -388.5571571534 steps=  649 RMS= 0.89077E-03 Markov E=    -409.7445608     t=   632518.0
Qu     154697 E=     -398.6068144976 steps=  651 RMS= 0.90870E-03 Markov E=    -409.7445608     t=   632520.2
Qu     154698 E=     -394.3482480225 steps=  873 RMS= 0.75385E-03 Markov E=    -409.7445608     t=   632523.2
Qu     154699 E=     -395.6337237010 steps=  667 RMS= 0.93982E-03 Markov E=    -409.7445608     t=   632525.4
Qu     154700 E=     -405.8250672041 steps=  473 RMS= 0.96985E-03 Markov E=    -409.7445608     t=   632526.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     154701 E=     -397.8474382857 steps=  617 RMS= 0.85701E-03 Markov E=    -409.7445608     t=   632528.9
Qu     154702 E=     -395.4346056824 steps=  661 RMS= 0.97937E-03 Markov E=    -409.7445608     t=   632531.1
Qu     154703 E=     -405.8250450783 steps=  408 RMS= 0.92575E-03 Markov E=    -409.7445608     t=   632532.2
Qu     154704 E=     -405.8250716693 steps=  421 RMS= 0.86827E-03 Markov E=    -409.7445608     t=   632533.4
Qu     154705 E=     -393.8661125359 steps=  509 RMS= 0.99357E-03 Markov E=    -409.7445608     t=   632535.0
Qu     154706 E=     -405.8250602593 steps=  709 RMS= 0.99345E-03 Markov E=    -409.7445608     t=   632537.4
Qu     154707 E=     -405.7369672940 steps=  772 RMS= 0.88083E-03 Markov E=    -409.7445608     t=   632540.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154708  did not converge
Qu     154708 E=   557870.9202384809 steps= 5896 RMS= 0.75513E-02 Markov E=    -409.7445608     t=   632566.9
Qu     154709 E=     -389.8391634016 steps=  654 RMS= 0.88806E-03 Markov E=    -409.7445608     t=   632569.0
Qu     154710 E=     -405.8250781288 steps=  449 RMS= 0.97059E-03 Markov E=    -409.7445608     t=   632570.4
Qu     154711 E=     -409.7445623834 steps=  320 RMS= 0.87497E-03 Markov E=    -409.7445608     t=   632571.2
Qu     154712 E=     -405.8250580516 steps=  630 RMS= 0.95855E-03 Markov E=    -409.7445624     t=   632573.3
Qu     154713 E=     -405.8250699550 steps=  674 RMS= 0.98377E-03 Markov E=    -409.7445624     t=   632575.6
Qu     154714 E=     -405.8250785160 steps=  460 RMS= 0.83829E-03 Markov E=    -409.7445624     t=   632576.9
Qu     154715 E=     -408.1310418699 steps=  404 RMS= 0.87096E-03 Markov E=    -409.7445624     t=   632578.1
Qu     154716 E=     -403.6251990744 steps=  465 RMS= 0.98471E-03 Markov E=    -409.7445624     t=   632579.4
Qu     154717 E=     -402.2442957350 steps=  742 RMS= 0.73110E-03 Markov E=    -409.7445624     t=   632582.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154718  did not converge
Qu     154718 E=     3037.4066343604 steps=   85 RMS=  7837.5     Markov E=    -409.7445624     t=   632582.9
TRP   2 in SEG  1 has failed the amide bond check with angle60.000 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     154719 E=     -409.7445394681 steps=  488 RMS= 0.90214E-03 Markov E=    -409.7445624     t=   632584.4
Qu     154720 E=     -405.7404294802 steps=  772 RMS= 0.74153E-03 Markov E=    -409.7445395     t=   632587.1
Qu     154721 E=     -409.7445822704 steps=  361 RMS= 0.66789E-03 Markov E=    -409.7445395     t=   632588.0
Qu     154722 E=     -409.7445440498 steps=  404 RMS= 0.96625E-03 Markov E=    -409.7445823     t=   632589.1
Qu     154723 E=     -409.7885996990 steps=  682 RMS= 0.94944E-03 Markov E=    -409.7445440     t=   632591.4
Qu     154724 E=     -409.7445509641 steps=  357 RMS= 0.91116E-03 Markov E=    -409.7885997     t=   632592.4
Qu     154725 E=     -396.7326947911 steps=  447 RMS= 0.82229E-03 Markov E=    -409.7445510     t=   632593.7
Qu     154726 E=     -405.8250687193 steps=  489 RMS= 0.98766E-03 Markov E=    -409.7445510     t=   632595.1
Qu     154727 E=     -409.7445494478 steps=  306 RMS= 0.82436E-03 Markov E=    -409.7445510     t=   632595.9
Qu     154728 E=     -405.8250316038 steps=  516 RMS= 0.99417E-03 Markov E=    -409.7445494     t=   632597.5
Qu     154729 E=     -405.8250664861 steps=  468 RMS= 0.85900E-03 Markov E=    -409.7445494     t=   632598.9
Qu     154730 E=     -398.0641293894 steps=  373 RMS= 0.90593E-03 Markov E=    -409.7445494     t=   632599.9
Qu     154731 E=     -382.4327648269 steps=  564 RMS= 0.84873E-03 Markov E=    -409.7445494     t=   632601.7
Qu     154732 E=     -409.7748052316 steps=  841 RMS= 0.68838E-03 Markov E=    -409.7445494     t=   632604.8
Qu     154733 E=     -401.5873951664 steps=  473 RMS= 0.98489E-03 Markov E=    -409.7748052     t=   632606.2
Qu     154734 E=     2107.7396452323 steps=  689 RMS= 0.88465E-03 Markov E=    -409.7748052     t=   632608.5
Qu     154735 E=     -397.8004769798 steps=  436 RMS= 0.89684E-03 Markov E=    -409.7748052     t=   632609.7
Qu     154736 E=     -409.7445411396 steps=  292 RMS= 0.95411E-03 Markov E=    -409.7748052     t=   632610.4
Qu     154737 E=     -398.9879918083 steps=  473 RMS= 0.94264E-03 Markov E=    -409.7445411     t=   632611.8
Qu     154738 E=     -409.7445655880 steps=  432 RMS= 0.87970E-03 Markov E=    -409.7445411     t=   632613.0
Qu     154739 E=     -378.2183518635 steps=  706 RMS= 0.95745E-03 Markov E=    -409.7445656     t=   632615.4
Qu     154740 E=     -409.7445895511 steps=  433 RMS= 0.92503E-03 Markov E=    -409.7445656     t=   632616.6
Qu     154741 E=     -405.8250500051 steps=  431 RMS= 0.80564E-03 Markov E=    -409.7445896     t=   632617.8
Qu     154742 E=     -387.1610332508 steps=  588 RMS= 0.94104E-03 Markov E=    -409.7445896     t=   632619.7
Qu     154743 E=     -393.3705916364 steps=  484 RMS= 0.77388E-03 Markov E=    -409.7445896     t=   632621.2
Qu     154744 E=     -389.7381628772 steps=  708 RMS= 0.91676E-03 Markov E=    -409.7445896     t=   632623.5
Qu     154745 E=     -398.6068197608 steps=  660 RMS= 0.94439E-03 Markov E=    -409.7445896     t=   632625.7
Qu     154746 E=     3319.1110972365 steps=  813 RMS= 0.85292E-03 Markov E=    -409.7445896     t=   632628.6
Qu     154747 E=     -389.7381858004 steps=  528 RMS= 0.99043E-03 Markov E=    -409.7445896     t=   632630.2
Qu     154748 E=     -391.4668839797 steps=  505 RMS= 0.98795E-03 Markov E=    -409.7445896     t=   632631.7
Qu     154749 E=     -409.7445647223 steps=  397 RMS= 0.92833E-03 Markov E=    -409.7445896     t=   632632.8
Qu     154750 E=     -392.4780219769 steps=  777 RMS= 0.80789E-03 Markov E=    -409.7445647     t=   632635.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     154751 E=     -409.7445505186 steps=  453 RMS= 0.97064E-03 Markov E=    -409.7445647     t=   632636.9
Qu     154752 E=     -383.7681721118 steps=  445 RMS= 0.89326E-03 Markov E=    -409.7445505     t=   632638.1
Qu     154753 E=     -392.5294516662 steps=  779 RMS= 0.94280E-03 Markov E=    -409.7445505     t=   632640.8
Qu     154754 E=     -409.7445640076 steps=  369 RMS= 0.98926E-03 Markov E=    -409.7445505     t=   632641.8
Qu     154755 E=     -398.0641398963 steps=  444 RMS= 0.95649E-03 Markov E=    -409.7445640     t=   632643.1
Qu     154756 E=     -388.1455048554 steps=  585 RMS= 0.99228E-03 Markov E=    -409.7445640     t=   632645.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154757  did not converge
Qu     154757 E=     -405.9976474287 steps=  993 RMS= 0.19400E-01 Markov E=    -409.7445640     t=   632648.8
Qu     154758 E=     -405.8250802758 steps=  517 RMS= 0.98547E-03 Markov E=    -409.7445640     t=   632650.4
Qu     154759 E=     -405.8250411867 steps=  500 RMS= 0.92555E-03 Markov E=    -405.8250803     t=   632651.9
WARNING - Quench  154760  did not converge
Qu     154760 E=  1740577.6643062820 steps=10000 RMS= 0.11543     Markov E=    -405.8250412     t=   632696.7
Qu     154761 E=     -405.8250728683 steps=  479 RMS= 0.95412E-03 Markov E=    -405.8250412     t=   632698.2
Qu     154762 E=     -408.1310289610 steps=  392 RMS= 0.91332E-03 Markov E=    -405.8250729     t=   632699.3
Qu     154763 E=     -400.1157769420 steps=  720 RMS= 0.92650E-03 Markov E=    -408.1310290     t=   632701.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154764  did not converge
Qu     154764 E=   407367.1549343441 steps= 8615 RMS= 0.49056E-02 Markov E=    -408.1310290     t=   632740.9
Qu     154765 E=     -400.1183698800 steps=  661 RMS= 0.87539E-03 Markov E=    -408.1310290     t=   632743.1
Qu     154766 E=     -408.1310717077 steps=  379 RMS= 0.63544E-03 Markov E=    -408.1310290     t=   632744.1
Qu     154767 E=     -403.6415497665 steps=  516 RMS= 0.90305E-03 Markov E=    -408.1310717     t=   632745.7
Qu     154768 E=     -400.1097279802 steps=  500 RMS= 0.94969E-03 Markov E=    -408.1310717     t=   632747.3
Qu     154769 E=     -393.2346773589 steps=  772 RMS= 0.96846E-03 Markov E=    -408.1310717     t=   632750.0
Qu     154770 E=     -403.9378272429 steps=  476 RMS= 0.95860E-03 Markov E=    -408.1310717     t=   632751.4
Qu     154771 E=     -403.6415240452 steps=  427 RMS= 0.90513E-03 Markov E=    -408.1310717     t=   632752.6
Qu     154772 E=     -380.0146622225 steps= 1109 RMS= 0.82665E-03 Markov E=    -408.1310717     t=   632756.8
WARNING - Quench  154773  did not converge
Qu     154773 E=   919934.3927861943 steps=10000 RMS=  1.3034     Markov E=    -408.1310717     t=   632801.1
Qu     154774 E=     -408.1310502970 steps=  428 RMS= 0.93294E-03 Markov E=    -408.1310717     t=   632802.3
Qu     154775 E=     -403.9378335321 steps=  374 RMS= 0.87168E-03 Markov E=    -408.1310503     t=   632803.3
Qu     154776 E=     -400.3202244046 steps=  456 RMS= 0.86736E-03 Markov E=    -408.1310503     t=   632804.6
Qu     154777 E=     -405.1835816593 steps=  687 RMS= 0.64826E-03 Markov E=    -408.1310503     t=   632807.0
Qu     154778 E=     2922.8515067034 steps=  664 RMS= 0.94292E-03 Markov E=    -408.1310503     t=   632809.2
Qu     154779 E=     -391.8621404700 steps=  475 RMS= 0.94033E-03 Markov E=    -408.1310503     t=   632810.6
Qu     154780 E=     -396.4296994311 steps=  416 RMS= 0.94385E-03 Markov E=    -408.1310503     t=   632811.8
Qu     154781 E=     -400.1096910281 steps=  467 RMS= 0.99383E-03 Markov E=    -408.1310503     t=   632813.1
Qu     154782 E=     -399.2494685064 steps=  373 RMS= 0.93026E-03 Markov E=    -408.1310503     t=   632814.2
Qu     154783 E=     -400.1097169186 steps=  493 RMS= 0.87827E-03 Markov E=    -408.1310503     t=   632815.7
Qu     154784 E=     -403.0799521167 steps=  353 RMS= 0.88332E-03 Markov E=    -408.1310503     t=   632816.6
Qu     154785 E=     -393.6781147914 steps=  744 RMS= 0.88707E-03 Markov E=    -408.1310503     t=   632819.2
Qu     154786 E=     -399.2494802559 steps=  740 RMS= 0.60894E-03 Markov E=    -408.1310503     t=   632821.7
Qu     154787 E=     -398.7478759526 steps=  675 RMS= 0.92257E-03 Markov E=    -408.1310503     t=   632824.0
Qu     154788 E=     -392.6380241439 steps=  438 RMS= 0.96038E-03 Markov E=    -408.1310503     t=   632825.3
Qu     154789 E=     -408.6140361733 steps=  681 RMS= 0.91223E-03 Markov E=    -408.1310503     t=   632827.6
Qu     154790 E=     -405.8576594705 steps=  441 RMS= 0.93710E-03 Markov E=    -408.6140362     t=   632828.9
Qu     154791 E=     -408.6140433006 steps= 1076 RMS= 0.79293E-03 Markov E=    -408.6140362     t=   632832.9
Qu     154792 E=     -390.2890054912 steps=  504 RMS= 0.95696E-03 Markov E=    -408.6140433     t=   632834.3
Qu     154793 E=     -408.6140186864 steps=  449 RMS= 0.95898E-03 Markov E=    -408.6140433     t=   632835.6
Qu     154794 E=     -387.6353216606 steps=  770 RMS= 0.93844E-03 Markov E=    -408.6140187     t=   632838.3
Qu     154795 E=     -405.8576647439 steps=  460 RMS= 0.94113E-03 Markov E=    -408.6140187     t=   632839.7
Qu     154796 E=     -405.1418402389 steps=  488 RMS= 0.97944E-03 Markov E=    -408.6140187     t=   632841.1
Qu     154797 E=     -395.4346289030 steps=  543 RMS= 0.84794E-03 Markov E=    -408.6140187     t=   632842.8
Qu     154798 E=     -381.1229509109 steps=  755 RMS= 0.98989E-03 Markov E=    -408.6140187     t=   632845.4
Qu     154799 E=     -405.8576443074 steps=  477 RMS= 0.76585E-03 Markov E=    -408.6140187     t=   632846.9
Qu     154800 E=     -385.8397053266 steps=  474 RMS= 0.98221E-03 Markov E=    -408.6140187     t=   632848.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     154801 E=     -405.8576672706 steps=  484 RMS= 0.74468E-03 Markov E=    -408.6140187     t=   632849.7
Qu     154802 E=     -386.9437839074 steps=  522 RMS= 0.88571E-03 Markov E=    -408.6140187     t=   632851.3
Qu     154803 E=     -405.8576462875 steps=  681 RMS= 0.87226E-03 Markov E=    -408.6140187     t=   632853.6
Qu     154804 E=     -404.1086202324 steps=  470 RMS= 0.63435E-03 Markov E=    -408.6140187     t=   632855.0
Qu     154805 E=     -401.6790790604 steps=  330 RMS= 0.98894E-03 Markov E=    -408.6140187     t=   632855.9
Qu     154806 E=     -405.2790052498 steps=  612 RMS= 0.84426E-03 Markov E=    -408.6140187     t=   632857.9
Qu     154807 E=     -405.8576183776 steps=  402 RMS= 0.96509E-03 Markov E=    -408.6140187     t=   632859.0
Qu     154808 E=     -400.4812480640 steps=  438 RMS= 0.85140E-03 Markov E=    -408.6140187     t=   632860.2
Qu     154809 E=     -408.6139969153 steps=  332 RMS= 0.95591E-03 Markov E=    -408.6140187     t=   632861.1
Qu     154810 E=     3285.5770094094 steps= 1213 RMS= 0.80194E-03 Markov E=    -408.6139969     t=   632865.5
Qu     154811 E=     -405.8576656385 steps=  443 RMS= 0.93514E-03 Markov E=    -408.6139969     t=   632866.8
Qu     154812 E=     -405.8250473897 steps=  429 RMS= 0.87840E-03 Markov E=    -408.6139969     t=   632868.1
Qu     154813 E=     -408.6140242539 steps=  449 RMS= 0.94118E-03 Markov E=    -408.6139969     t=   632869.4
Qu     154814 E=     -408.6140323664 steps=  423 RMS= 0.83170E-03 Markov E=    -408.6140243     t=   632870.6
Qu     154815 E=     -399.2216096980 steps=  529 RMS= 0.84522E-03 Markov E=    -408.6140324     t=   632872.2
Qu     154816 E=     -408.6140264963 steps=  408 RMS= 0.88830E-03 Markov E=    -408.6140324     t=   632873.3
Qu     154817 E=     -405.8576516899 steps=  506 RMS= 0.96060E-03 Markov E=    -408.6140265     t=   632874.9
Qu     154818 E=     -408.6140220567 steps=  415 RMS= 0.84844E-03 Markov E=    -408.6140265     t=   632876.0
Qu     154819 E=     -395.4345916974 steps=  472 RMS= 0.97308E-03 Markov E=    -408.6140221     t=   632877.4
Qu     154820 E=     -405.8574510467 steps=  745 RMS= 0.84916E-03 Markov E=    -408.6140221     t=   632880.0
Qu     154821 E=     -408.6140165294 steps=  342 RMS= 0.76361E-03 Markov E=    -408.6140221     t=   632880.9
Qu     154822 E=     -400.3072476517 steps=  946 RMS= 0.95661E-03 Markov E=    -408.6140165     t=   632884.4
Qu     154823 E=     -399.0994015409 steps=  458 RMS= 0.96338E-03 Markov E=    -408.6140165     t=   632885.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154824  did not converge
Qu     154824 E=   407366.3097163581 steps= 5891 RMS= 0.35935E-02 Markov E=    -408.6140165     t=   632912.7
Qu     154825 E=     -405.8603396895 steps=  563 RMS= 0.89068E-03 Markov E=    -408.6140165     t=   632914.5
Qu     154826 E=     -408.6140867080 steps=  735 RMS= 0.97710E-03 Markov E=    -408.6140165     t=   632917.0
Qu     154827 E=     -372.0670714741 steps=  767 RMS= 0.86157E-03 Markov E=    -408.6140867     t=   632919.6
Qu     154828 E=     -405.8250750658 steps=  497 RMS= 0.92089E-03 Markov E=    -408.6140867     t=   632921.1
Qu     154829 E=     -391.1885243591 steps=  734 RMS= 0.90250E-03 Markov E=    -408.6140867     t=   632923.6
Qu     154830 E=     -408.6140084949 steps=  391 RMS= 0.94790E-03 Markov E=    -408.6140867     t=   632924.6
Qu     154831 E=     -405.8679305244 steps=  469 RMS= 0.93766E-03 Markov E=    -408.6140085     t=   632926.0
Qu     154832 E=     -394.6327396533 steps=  654 RMS= 0.74199E-03 Markov E=    -408.6140085     t=   632928.2
WARNING - Quench  154833  did not converge
Qu     154833 E=  1454352.9139709450 steps=10000 RMS=  1.0453     Markov E=    -408.6140085     t=   632973.2
Qu     154834 E=     -388.4132096510 steps= 1135 RMS= 0.96025E-03 Markov E=    -408.6140085     t=   632977.6
Qu     154835 E=     -408.6140269419 steps=  438 RMS= 0.93037E-03 Markov E=    -408.6140085     t=   632978.8
Qu     154836 E=     -387.9152855745 steps=  661 RMS= 0.68651E-03 Markov E=    -408.6140269     t=   632981.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154837  did not converge
Qu     154837 E=   563059.8448758620 steps= 4179 RMS= 0.14089E-01 Markov E=    -408.6140269     t=   632999.7
Qu     154838 E=     -399.2215819980 steps=  411 RMS= 0.99924E-03 Markov E=    -408.6140269     t=   633000.8
Qu     154839 E=     -390.0672067256 steps=  752 RMS= 0.63575E-03 Markov E=    -408.6140269     t=   633003.5
Qu     154840 E=     -399.2216088678 steps=  637 RMS= 0.97206E-03 Markov E=    -408.6140269     t=   633005.6
Qu     154841 E=     -388.8748101246 steps=  636 RMS= 0.87522E-03 Markov E=    -408.6140269     t=   633007.7
Qu     154842 E=     -407.3210947682 steps=  427 RMS= 0.92066E-03 Markov E=    -408.6140269     t=   633008.9
Qu     154843 E=     -401.5874138755 steps=  374 RMS= 0.82322E-03 Markov E=    -408.6140269     t=   633009.9
Qu     154844 E=     -400.9445840683 steps=  639 RMS= 0.74727E-03 Markov E=    -408.6140269     t=   633012.1
Qu     154845 E=   161546.6370505216 steps= 4625 RMS= 0.76306E-03 Markov E=    -408.6140269     t=   633032.1
Qu     154846 E=     -405.8576429820 steps=  438 RMS= 0.93081E-03 Markov E=    -408.6140269     t=   633033.4
Qu     154847 E=     -405.8250813872 steps=  465 RMS= 0.98019E-03 Markov E=    -408.6140269     t=   633034.8
Qu     154848 E=     -394.8556804390 steps=  774 RMS= 0.91810E-03 Markov E=    -408.6140269     t=   633037.4
Qu     154849 E=     -405.8576290462 steps=  531 RMS= 0.93269E-03 Markov E=    -408.6140269     t=   633039.1
Qu     154850 E=     -405.8576628919 steps=  773 RMS= 0.86718E-03 Markov E=    -408.6140269     t=   633041.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     154851 E=     -409.7445744946 steps=  407 RMS= 0.91198E-03 Markov E=    -408.6140269     t=   633042.9
Qu     154852 E=     -409.7445579084 steps=  307 RMS= 0.96973E-03 Markov E=    -409.7445745     t=   633043.7
Qu     154853 E=     -409.7445629160 steps=  377 RMS= 0.77811E-03 Markov E=    -409.7445579     t=   633044.7
Qu     154854 E=     -395.5813673655 steps=  559 RMS= 0.93529E-03 Markov E=    -409.7445629     t=   633046.5
Qu     154855 E=     -408.6140185860 steps=  414 RMS= 0.93691E-03 Markov E=    -409.7445629     t=   633047.7
Qu     154856 E=     -400.1097208904 steps=  748 RMS= 0.90689E-03 Markov E=    -409.7445629     t=   633050.3
Qu     154857 E=     -395.4346117162 steps=  473 RMS= 0.71315E-03 Markov E=    -409.7445629     t=   633051.7
Qu     154858 E=     -378.7433047103 steps=  767 RMS= 0.68859E-03 Markov E=    -409.7445629     t=   633054.3
Qu     154859 E=     -405.8250494247 steps=  425 RMS= 0.92172E-03 Markov E=    -409.7445629     t=   633055.5
Qu     154860 E=     -408.6139938752 steps=  389 RMS= 0.90452E-03 Markov E=    -409.7445629     t=   633056.6
Qu     154861 E=     -405.8225028110 steps=  630 RMS= 0.76669E-03 Markov E=    -408.6139939     t=   633058.7
Qu     154862 E=     -403.4500303110 steps=  374 RMS= 0.94583E-03 Markov E=    -405.8225028     t=   633059.7
Qu     154863 E=     -405.8576818491 steps=  460 RMS= 0.93014E-03 Markov E=    -405.8225028     t=   633061.0
Qu     154864 E=     -405.8250638940 steps=  572 RMS= 0.96509E-03 Markov E=    -405.8576818     t=   633062.9
Qu     154865 E=     -405.8250777348 steps=  385 RMS= 0.67842E-03 Markov E=    -405.8250639     t=   633063.9
Qu     154866 E=     -405.8250599030 steps=  392 RMS= 0.87930E-03 Markov E=    -405.8250777     t=   633065.0
Qu     154867 E=     -405.8250705776 steps=  417 RMS= 0.98753E-03 Markov E=    -405.8250599     t=   633066.2
Qu     154868 E=     -405.5699058974 steps=  739 RMS= 0.90238E-03 Markov E=    -405.8250706     t=   633068.7
Qu     154869 E=     -405.8257005862 steps=  676 RMS= 0.85018E-03 Markov E=    -405.5699059     t=   633071.0
Qu     154870 E=     -409.7257965952 steps=  881 RMS= 0.92833E-03 Markov E=    -405.8257006     t=   633074.2
Qu     154871 E=     -387.0406973342 steps=  741 RMS= 0.54199E-03 Markov E=    -409.7257966     t=   633076.7
Qu     154872 E=     -404.8042214972 steps=  416 RMS= 0.91564E-03 Markov E=    -409.7257966     t=   633077.8
Qu     154873 E=     -405.8249764422 steps=  587 RMS= 0.98856E-03 Markov E=    -409.7257966     t=   633079.7
Qu     154874 E=     -405.8250554516 steps=  476 RMS= 0.97131E-03 Markov E=    -405.8249764     t=   633081.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154875  did not converge
Qu     154875 E=   975333.0149204123 steps= 8343 RMS= 0.12143     Markov E=    -405.8250555     t=   633118.3
Qu     154876 E=     -405.8250438472 steps=  370 RMS= 0.93828E-03 Markov E=    -405.8250555     t=   633119.3
Qu     154877 E=     -409.7445641991 steps=  424 RMS= 0.95291E-03 Markov E=    -405.8250438     t=   633120.5
Qu     154878 E=     -405.4911594388 steps=  664 RMS= 0.95479E-03 Markov E=    -409.7445642     t=   633122.8
Qu     154879 E=     -409.7445492035 steps=  389 RMS= 0.80711E-03 Markov E=    -409.7445642     t=   633123.9
Qu     154880 E=     -402.9557834938 steps=  379 RMS= 0.94728E-03 Markov E=    -409.7445492     t=   633124.9
Qu     154881 E=     -395.5892006202 steps=  813 RMS= 0.84620E-03 Markov E=    -409.7445492     t=   633127.7
Qu     154882 E=     -405.8250788146 steps=  508 RMS= 0.92860E-03 Markov E=    -409.7445492     t=   633129.3
Qu     154883 E=     -395.0145884221 steps=  470 RMS= 0.94722E-03 Markov E=    -409.7445492     t=   633130.7
Qu     154884 E=     -401.5874124204 steps=  495 RMS= 0.93278E-03 Markov E=    -409.7445492     t=   633132.2
Qu     154885 E=     -390.7828169357 steps=  572 RMS= 0.95563E-03 Markov E=    -409.7445492     t=   633134.1
Qu     154886 E=     -408.1310211187 steps=  385 RMS= 0.89900E-03 Markov E=    -409.7445492     t=   633135.1
Qu     154887 E=     -385.7138950471 steps=  651 RMS= 0.90135E-03 Markov E=    -408.1310211     t=   633137.3
Qu     154888 E=     -408.1252430291 steps=  850 RMS= 0.92228E-03 Markov E=    -408.1310211     t=   633140.3
Qu     154889 E=     -403.9378217440 steps=  465 RMS= 0.91657E-03 Markov E=    -408.1252430     t=   633141.7
Qu     154890 E=     -400.1097205383 steps=  452 RMS= 0.82333E-03 Markov E=    -408.1252430     t=   633143.0
Qu     154891 E=     -403.9378405614 steps=  482 RMS= 0.81488E-03 Markov E=    -408.1252430     t=   633144.4
Qu     154892 E=     -400.1097057457 steps=  419 RMS= 0.89576E-03 Markov E=    -408.1252430     t=   633145.6
Qu     154893 E=     -387.1820473485 steps=  487 RMS= 0.94985E-03 Markov E=    -408.1252430     t=   633147.1
Qu     154894 E=     -408.1310229664 steps=  316 RMS= 0.88380E-03 Markov E=    -408.1252430     t=   633147.9
Qu     154895 E=     -403.9378395986 steps=  471 RMS= 0.92635E-03 Markov E=    -408.1310230     t=   633149.3
Qu     154896 E=     -394.2262495657 steps=  471 RMS= 0.83137E-03 Markov E=    -408.1310230     t=   633150.7
Qu     154897 E=     -403.9378008761 steps=  452 RMS= 0.97570E-03 Markov E=    -408.1310230     t=   633152.0
Qu     154898 E=     -405.9214968735 steps=  623 RMS= 0.95999E-03 Markov E=    -408.1310230     t=   633154.1
Qu     154899 E=     -404.9156526646 steps=  385 RMS= 0.92782E-03 Markov E=    -408.1310230     t=   633155.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154900  did not converge
Qu     154900 E=     -392.7597164840 steps=  997 RMS= 0.35994E-01 Markov E=    -408.1310230     t=   633158.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     154901 E=     -398.0641458525 steps=  458 RMS= 0.76475E-03 Markov E=    -408.1310230     t=   633160.3
Qu     154902 E=     -400.1097100770 steps=  595 RMS= 0.81431E-03 Markov E=    -408.1310230     t=   633162.2
Qu     154903 E=     -408.1310261841 steps=  330 RMS= 0.80412E-03 Markov E=    -408.1310230     t=   633163.1
Qu     154904 E=     -408.1310510145 steps=  695 RMS= 0.88813E-03 Markov E=    -408.1310262     t=   633165.5
Qu     154905 E=     -399.2494779277 steps=  516 RMS= 0.88474E-03 Markov E=    -408.1310510     t=   633167.1
Qu     154906 E=     -403.9378310612 steps=  477 RMS= 0.99304E-03 Markov E=    -408.1310510     t=   633168.5
Qu     154907 E=     -399.2494821348 steps=  615 RMS= 0.73466E-03 Markov E=    -408.1310510     t=   633170.5
Qu     154908 E=     -408.1310235937 steps=  308 RMS= 0.87980E-03 Markov E=    -408.1310510     t=   633171.3
Qu     154909 E=     -408.1310649579 steps=  430 RMS= 0.80791E-03 Markov E=    -408.1310236     t=   633172.6
Qu     154910 E=     -400.1154792361 steps=  496 RMS= 0.88172E-03 Markov E=    -408.1310650     t=   633174.1
Qu     154911 E=     -403.9378464011 steps=  434 RMS= 0.98444E-03 Markov E=    -408.1310650     t=   633175.3
Qu     154912 E=     -394.3180635733 steps=  519 RMS= 0.98896E-03 Markov E=    -408.1310650     t=   633176.9
Qu     154913 E=     -398.7479024857 steps=  741 RMS= 0.63713E-03 Markov E=    -408.1310650     t=   633179.5
Qu     154914 E=     3281.6922348062 steps=  896 RMS= 0.75940E-03 Markov E=    -408.1310650     t=   633182.7
Qu     154915 E=     -407.3210874749 steps=  445 RMS= 0.71262E-03 Markov E=    -408.1310650     t=   633184.0
Qu     154916 E=     -399.0265539603 steps=  475 RMS= 0.88963E-03 Markov E=    -407.3210875     t=   633185.4
Qu     154917 E=     2975.4543535594 steps=  920 RMS= 0.87883E-03 Markov E=    -407.3210875     t=   633188.9
Qu     154918 E=     -407.3210719837 steps=  380 RMS= 0.99928E-03 Markov E=    -407.3210875     t=   633189.9
Qu     154919 E=     -407.3210792508 steps=  412 RMS= 0.92541E-03 Markov E=    -407.3210720     t=   633191.0
Qu     154920 E=     -400.0641544941 steps=  472 RMS= 0.82231E-03 Markov E=    -407.3210793     t=   633192.5
Qu     154921 E=     -407.3210564590 steps=  370 RMS= 0.89857E-03 Markov E=    -407.3210793     t=   633193.4
Qu     154922 E=     -398.0033287881 steps=  510 RMS= 0.91199E-03 Markov E=    -407.3210565     t=   633195.0
Qu     154923 E=     -400.0694414405 steps=  630 RMS= 0.60088E-03 Markov E=    -407.3210565     t=   633197.1
Qu     154924 E=     -403.9378364832 steps=  450 RMS= 0.90012E-03 Markov E=    -407.3210565     t=   633198.4
Qu     154925 E=     -392.3654235429 steps=  390 RMS= 0.74576E-03 Markov E=    -407.3210565     t=   633199.5
Qu     154926 E=     -409.9812856222 steps=  464 RMS= 0.93443E-03 Markov E=    -407.3210565     t=   633200.8
Qu     154927 E=     -405.4911699012 steps=  497 RMS= 0.80745E-03 Markov E=    -409.9812856     t=   633202.3
Qu     154928 E=     -386.5491086183 steps=  724 RMS= 0.99213E-03 Markov E=    -409.9812856     t=   633204.8
Qu     154929 E=     -399.8015924779 steps=  606 RMS= 0.77389E-03 Markov E=    -409.9812856     t=   633206.8
Qu     154930 E=     -392.2652288788 steps=  696 RMS= 0.96192E-03 Markov E=    -409.9812856     t=   633209.2
Qu     154931 E=     -409.9812740619 steps=  422 RMS= 0.79686E-03 Markov E=    -409.9812856     t=   633210.4
Qu     154932 E=     -405.2204847542 steps=  471 RMS= 0.93389E-03 Markov E=    -409.9812741     t=   633211.8
Qu     154933 E=     -409.9812458313 steps=  317 RMS= 0.96147E-03 Markov E=    -409.9812741     t=   633212.6
Qu     154934 E=     -409.9812630874 steps=  322 RMS= 0.95638E-03 Markov E=    -409.9812458     t=   633213.4
Qu     154935 E=     -405.4957358414 steps=  791 RMS= 0.84252E-03 Markov E=    -409.9812631     t=   633216.1
Qu     154936 E=     -375.7746810145 steps=  603 RMS= 0.98808E-03 Markov E=    -409.9812631     t=   633218.1
Qu     154937 E=     -409.9812880708 steps=  479 RMS= 0.79574E-03 Markov E=    -409.9812631     t=   633219.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154938  did not converge
Qu     154938 E=   550464.6473872594 steps= 8870 RMS= 0.57477E-02 Markov E=    -409.9812881     t=   633259.3
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu     154939 E=     -409.9812868191 steps=  471 RMS= 0.81208E-03 Markov E=    -409.9812881     t=   633260.7
Qu     154940 E=     -409.9812990951 steps=  649 RMS= 0.58096E-03 Markov E=    -409.9812868     t=   633262.9
Qu     154941 E=     -400.2260059471 steps=  563 RMS= 0.98406E-03 Markov E=    -409.9812991     t=   633264.7
Qu     154942 E=     -389.7712128822 steps=  642 RMS= 0.95096E-03 Markov E=    -409.9812991     t=   633266.9
Qu     154943 E=     -409.9812783004 steps=  351 RMS= 0.65460E-03 Markov E=    -409.9812991     t=   633267.8
Qu     154944 E=     -409.9812680049 steps=  278 RMS= 0.86719E-03 Markov E=    -409.9812783     t=   633268.5
Qu     154945 E=     -409.9812686913 steps=  354 RMS= 0.81066E-03 Markov E=    -409.9812680     t=   633269.4
Qu     154946 E=     -409.9812398388 steps=  347 RMS= 0.87749E-03 Markov E=    -409.9812687     t=   633270.3
Qu     154947 E=     -387.0507166506 steps=  638 RMS= 0.90339E-03 Markov E=    -409.9812398     t=   633272.4
Qu     154948 E=     -405.5098733537 steps=  620 RMS= 0.94783E-03 Markov E=    -409.9812398     t=   633274.4
Qu     154949 E=     -405.2211029267 steps=  498 RMS= 0.96999E-03 Markov E=    -409.9812398     t=   633275.9
Qu     154950 E=     -409.9812752601 steps=  338 RMS= 0.80009E-03 Markov E=    -409.9812398     t=   633276.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     154951 E=     -402.7791332947 steps=  500 RMS= 0.82940E-03 Markov E=    -409.9812753     t=   633278.3
Qu     154952 E=     -399.2927390312 steps=  368 RMS= 0.90897E-03 Markov E=    -409.9812753     t=   633279.3
Qu     154953 E=     -394.3840782972 steps=  597 RMS= 0.98098E-03 Markov E=    -409.9812753     t=   633281.3
Qu     154954 E=     -404.8042274180 steps=  425 RMS= 0.99048E-03 Markov E=    -409.9812753     t=   633282.5
Qu     154955 E=     -393.8940873062 steps=  509 RMS= 0.99579E-03 Markov E=    -409.9812753     t=   633284.1
Qu     154956 E=     -409.9812640153 steps=  404 RMS= 0.89892E-03 Markov E=    -409.9812753     t=   633285.2
Qu     154957 E=     -405.2205122446 steps=  427 RMS= 0.65525E-03 Markov E=    -409.9812640     t=   633286.4
Qu     154958 E=     4456.4622726889 steps=  970 RMS= 0.55274E-03 Markov E=    -409.9812640     t=   633290.0
Qu     154959 E=     -409.9812554119 steps=  315 RMS= 0.86903E-03 Markov E=    -409.9812640     t=   633290.8
Qu     154960 E=     -395.1240133798 steps=  578 RMS= 0.81815E-03 Markov E=    -409.9812554     t=   633292.6
Qu     154961 E=     -405.2204987828 steps=  516 RMS= 0.95553E-03 Markov E=    -409.9812554     t=   633294.2
Qu     154962 E=     -409.9812787701 steps=  358 RMS= 0.75884E-03 Markov E=    -409.9812554     t=   633295.2
Qu     154963 E=     -409.9812936200 steps=  545 RMS= 0.96587E-03 Markov E=    -409.9812788     t=   633296.9
Qu     154964 E=     -377.7573833939 steps=  810 RMS= 0.93317E-03 Markov E=    -409.9812936     t=   633299.7
Qu     154965 E=     -382.4528792675 steps=  758 RMS= 0.83937E-03 Markov E=    -409.9812936     t=   633302.4
Qu     154966 E=     2108.9175940868 steps=  595 RMS= 0.89552E-03 Markov E=    -409.9812936     t=   633304.3
Qu     154967 E=     -399.2927601917 steps=  360 RMS= 0.96948E-03 Markov E=    -409.9812936     t=   633305.3
Qu     154968 E=     -405.4911341917 steps=  511 RMS= 0.97357E-03 Markov E=    -409.9812936     t=   633306.8
Qu     154969 E=     -405.2204885805 steps=  423 RMS= 0.90464E-03 Markov E=    -409.9812936     t=   633308.0
Qu     154970 E=     -402.4473704100 steps=  499 RMS= 0.98482E-03 Markov E=    -409.9812936     t=   633309.6
Qu     154971 E=     -409.9812830330 steps=  830 RMS= 0.83929E-03 Markov E=    -409.9812936     t=   633312.6
Qu     154972 E=     -409.9812900566 steps=  402 RMS= 0.72859E-03 Markov E=    -409.9812830     t=   633313.7
Qu     154973 E=     -409.9812875056 steps=  557 RMS= 0.96691E-03 Markov E=    -409.9812901     t=   633315.5
Qu     154974 E=     1173.1040956712 steps=  831 RMS= 0.86106E-03 Markov E=    -409.9812875     t=   633318.4
Qu     154975 E=     -399.6677648590 steps=  797 RMS= 0.81348E-03 Markov E=    -409.9812875     t=   633321.2
Qu     154976 E=     -409.9813227291 steps=  730 RMS= 0.94040E-03 Markov E=    -409.9812875     t=   633323.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154977  did not converge
Qu     154977 E=   919926.0178005844 steps= 9075 RMS= 0.19775E-01 Markov E=    -409.9813227     t=   633364.7
Qu     154978 E=     -409.9812618305 steps=  358 RMS= 0.77735E-03 Markov E=    -409.9813227     t=   633365.6
Qu     154979 E=     -409.9813213563 steps=  428 RMS= 0.93230E-03 Markov E=    -409.9812618     t=   633366.8
Qu     154980 E=     -399.8016010273 steps=  468 RMS= 0.88622E-03 Markov E=    -409.9813214     t=   633368.2
Qu     154981 E=     -409.9812715052 steps=  311 RMS= 0.81558E-03 Markov E=    -409.9813214     t=   633369.0
Qu     154982 E=     -400.2665277064 steps=  472 RMS= 0.88831E-03 Markov E=    -409.9812715     t=   633370.4
Qu     154983 E=     -398.1152659860 steps=  474 RMS= 0.89660E-03 Markov E=    -409.9812715     t=   633371.8
Qu     154984 E=     -389.5806675539 steps=  652 RMS= 0.90587E-03 Markov E=    -409.9812715     t=   633374.0
Qu     154985 E=     3314.7567055224 steps=  856 RMS= 0.77540E-03 Markov E=    -409.9812715     t=   633377.0
Qu     154986 E=     -395.9001722524 steps=  838 RMS= 0.76169E-03 Markov E=    -409.9812715     t=   633380.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  154987  did not converge
Qu     154987 E=   163372.9743557314 steps=  444 RMS=  155.23     Markov E=    -409.9812715     t=   633382.0
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     154988 E=     -409.9812838381 steps=  421 RMS= 0.76242E-03 Markov E=    -409.9812715     t=   633383.2
Qu     154989 E=     -388.1474138103 steps=  832 RMS= 0.84983E-03 Markov E=    -409.9812838     t=   633386.2
Qu     154990 E=     -405.9758701760 steps=  766 RMS= 0.99560E-03 Markov E=    -409.9812838     t=   633388.9
Qu     154991 E=     -393.1592087780 steps=  581 RMS= 0.77849E-03 Markov E=    -409.9812838     t=   633390.8
Qu     154992 E=     -396.0835872635 steps=  479 RMS= 0.94293E-03 Markov E=    -409.9812838     t=   633392.2
Qu     154993 E=     -409.9812832881 steps=  416 RMS= 0.99902E-03 Markov E=    -409.9812838     t=   633393.4
Qu     154994 E=     -405.2205002694 steps=  433 RMS= 0.78428E-03 Markov E=    -409.9812833     t=   633394.7
Qu     154995 E=     -403.4771377972 steps=  437 RMS= 0.75400E-03 Markov E=    -409.9812833     t=   633396.0
Qu     154996 E=     -405.2204898805 steps=  389 RMS= 0.93717E-03 Markov E=    -409.9812833     t=   633397.0
Qu     154997 E=     -384.5798415038 steps=  660 RMS= 0.99171E-03 Markov E=    -409.9812833     t=   633399.3
Qu     154998 E=     -398.2462452873 steps=  380 RMS= 0.94114E-03 Markov E=    -409.9812833     t=   633400.3
Qu     154999 E=     -409.9812653155 steps=  390 RMS= 0.79053E-03 Markov E=    -409.9812833     t=   633401.4
Qu     155000 E=     -405.4910708081 steps=  522 RMS= 0.95193E-03 Markov E=    -409.9812653     t=   633403.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     155001 E=     -405.2204873110 steps=  483 RMS= 0.78123E-03 Markov E=    -409.9812653     t=   633404.5
Qu     155002 E=     -405.2205042420 steps=  445 RMS= 0.76283E-03 Markov E=    -409.9812653     t=   633405.8
Qu     155003 E=     -398.1303252439 steps=  645 RMS= 0.78104E-03 Markov E=    -409.9812653     t=   633407.9
Qu     155004 E=     -394.2267991131 steps=  550 RMS= 0.97788E-03 Markov E=    -409.9812653     t=   633409.7
WARNING - Quench  155005  did not converge
Qu     155005 E=   919924.8283584449 steps=10000 RMS=  4.9321     Markov E=    -409.9812653     t=   633454.5
Qu     155006 E=     -406.5913245101 steps=  694 RMS= 0.76520E-03 Markov E=    -409.9812653     t=   633456.9
Qu     155007 E=     -398.1303277662 steps=  454 RMS= 0.99561E-03 Markov E=    -409.9812653     t=   633458.2
Qu     155008 E=     -386.2579512153 steps=  628 RMS= 0.95628E-03 Markov E=    -409.9812653     t=   633460.3
Qu     155009 E=     -391.4992303152 steps=  723 RMS= 0.92583E-03 Markov E=    -409.9812653     t=   633462.8
Qu     155010 E=     -399.8017706770 steps=  571 RMS= 0.95241E-03 Markov E=    -409.9812653     t=   633464.6
Qu     155011 E=     -405.4911892960 steps=  469 RMS= 0.94888E-03 Markov E=    -409.9812653     t=   633466.0
Qu     155012 E=     -387.9225579564 steps=  755 RMS= 0.74190E-03 Markov E=    -409.9812653     t=   633468.7
Qu     155013 E=     -409.9812560784 steps=  297 RMS= 0.96269E-03 Markov E=    -409.9812653     t=   633469.4
Qu     155014 E=     -405.2817462895 steps=  492 RMS= 0.94772E-03 Markov E=    -409.9812561     t=   633470.9
Qu     155015 E=     -409.9769738900 steps=  917 RMS= 0.84081E-03 Markov E=    -409.9812561     t=   633474.2
Qu     155016 E=     -405.2205026531 steps=  560 RMS= 0.87955E-03 Markov E=    -409.9769739     t=   633476.0
Qu     155017 E=     -389.6272392127 steps=  755 RMS= 0.66946E-03 Markov E=    -409.9769739     t=   633478.6
Qu     155018 E=     -400.4408136351 steps=  622 RMS= 0.95238E-03 Markov E=    -409.9769739     t=   633480.7
Qu     155019 E=     -409.9812607944 steps=  316 RMS= 0.96593E-03 Markov E=    -409.9769739     t=   633481.5
Qu     155020 E=     -395.2084639612 steps=  652 RMS= 0.79620E-03 Markov E=    -409.9812608     t=   633483.7
Qu     155021 E=     -409.9812938244 steps=  480 RMS= 0.63594E-03 Markov E=    -409.9812608     t=   633485.2
Qu     155022 E=     -405.2204677007 steps=  412 RMS= 0.97942E-03 Markov E=    -409.9812938     t=   633486.3
Qu     155023 E=     -409.9812584803 steps=  353 RMS= 0.85715E-03 Markov E=    -409.9812938     t=   633487.2
Qu     155024 E=     -396.7087278024 steps=  766 RMS= 0.87221E-03 Markov E=    -409.9812585     t=   633489.9
Qu     155025 E=     -399.8016228472 steps=  524 RMS= 0.93890E-03 Markov E=    -409.9812585     t=   633491.5
Qu     155026 E=     -399.8016237587 steps=  468 RMS= 0.89509E-03 Markov E=    -409.9812585     t=   633492.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155027  did not converge
Qu     155027 E=     -405.5503098927 steps=  991 RMS= 0.10372     Markov E=    -409.9812585     t=   633496.7
Qu     155028 E=     -405.2205131357 steps=  615 RMS= 0.80910E-03 Markov E=    -409.9812585     t=   633498.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155029  did not converge
Qu     155029 E=  1644852.8717496820 steps= 6071 RMS= 0.34501E-01 Markov E=    -409.9812585     t=   633526.1
Qu     155030 E=     -405.2205010800 steps=  439 RMS= 0.74544E-03 Markov E=    -409.9812585     t=   633527.4
Qu     155031 E=     -405.2204765166 steps=  384 RMS= 0.86803E-03 Markov E=    -409.9812585     t=   633528.4
Qu     155032 E=     -409.9812770138 steps=  388 RMS= 0.92105E-03 Markov E=    -409.9812585     t=   633529.5
Qu     155033 E=     -409.9812902120 steps=  417 RMS= 0.84068E-03 Markov E=    -409.9812770     t=   633530.7
Qu     155034 E=     -399.2927591545 steps=  432 RMS= 0.91816E-03 Markov E=    -409.9812902     t=   633531.9
Qu     155035 E=     -393.0280394195 steps=  995 RMS= 0.90879E-03 Markov E=    -409.9812902     t=   633535.6
Qu     155036 E=     -390.0559052175 steps=  722 RMS= 0.94564E-03 Markov E=    -409.9812902     t=   633538.1
Qu     155037 E=     -375.1477226093 steps=  704 RMS= 0.92978E-03 Markov E=    -409.9812902     t=   633540.5
Qu     155038 E=     -410.0118811386 steps=  866 RMS= 0.83424E-03 Markov E=    -409.9812902     t=   633543.7
Qu     155039 E=     -405.2205092206 steps=  546 RMS= 0.99616E-03 Markov E=    -410.0118811     t=   633545.4
Qu     155040 E=     -409.9812862391 steps=  476 RMS= 0.96877E-03 Markov E=    -410.0118811     t=   633546.9
Qu     155041 E=     -409.9812767705 steps=  508 RMS= 0.88055E-03 Markov E=    -409.9812862     t=   633548.5
Qu     155042 E=     -401.8990730096 steps=  686 RMS= 0.91689E-03 Markov E=    -409.9812768     t=   633550.8
Qu     155043 E=     -409.9812937507 steps=  689 RMS= 0.99987E-03 Markov E=    -409.9812768     t=   633553.2
Qu     155044 E=     -388.3892184993 steps=  738 RMS= 0.85768E-03 Markov E=    -409.9812938     t=   633555.7
Qu     155045 E=     -400.1116419652 steps=  429 RMS= 0.78233E-03 Markov E=    -409.9812938     t=   633557.0
Qu     155046 E=     -409.9812702584 steps=  571 RMS= 0.83987E-03 Markov E=    -409.9812938     t=   633558.8
Qu     155047 E=     -405.2205124162 steps=  467 RMS= 0.92076E-03 Markov E=    -409.9812703     t=   633560.2
Qu     155048 E=     -409.9812761594 steps=  337 RMS= 0.78416E-03 Markov E=    -409.9812703     t=   633561.1
Qu     155049 E=     -409.9813237828 steps=  494 RMS= 0.75171E-03 Markov E=    -409.9812762     t=   633562.5
Qu     155050 E=     -409.9813333505 steps=  752 RMS= 0.71558E-03 Markov E=    -409.9813238     t=   633565.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     155051 E=     -405.2205072792 steps=  416 RMS= 0.82823E-03 Markov E=    -409.9813334     t=   633566.3
Qu     155052 E=     -409.9812791904 steps=  479 RMS= 0.98285E-03 Markov E=    -409.9813334     t=   633567.7
Qu     155053 E=     -409.9812698771 steps=  759 RMS= 0.79557E-03 Markov E=    -409.9812792     t=   633570.4
Qu     155054 E=     -402.8398470863 steps=  604 RMS= 0.87724E-03 Markov E=    -409.9812699     t=   633572.4
Qu     155055 E=     -409.9812772219 steps=  313 RMS= 0.86447E-03 Markov E=    -409.9812699     t=   633573.2
Qu     155056 E=     -399.5683507458 steps=  758 RMS= 0.98878E-03 Markov E=    -409.9812772     t=   633575.9
Qu     155057 E=     -399.0283216923 steps=  519 RMS= 0.79361E-03 Markov E=    -409.9812772     t=   633577.5
Qu     155058 E=     2917.6276416734 steps=  936 RMS= 0.37580E-03 Markov E=    -409.9812772     t=   633580.8
Qu     155059 E=     -405.2204799927 steps=  466 RMS= 0.98439E-03 Markov E=    -409.9812772     t=   633582.2
Qu     155060 E=     -409.9812823193 steps=  411 RMS= 0.78985E-03 Markov E=    -409.9812772     t=   633583.3
Qu     155061 E=     -405.4911763790 steps=  474 RMS= 0.90129E-03 Markov E=    -409.9812823     t=   633584.8
Qu     155062 E=     -390.3771172700 steps=  753 RMS= 0.97923E-03 Markov E=    -409.9812823     t=   633587.4
Qu     155063 E=     -408.6140291798 steps=  506 RMS= 0.80592E-03 Markov E=    -409.9812823     t=   633589.0
Qu     155064 E=     -389.2581706451 steps=  709 RMS= 0.89112E-03 Markov E=    -409.9812823     t=   633591.4
Qu     155065 E=     -409.9812881690 steps=  374 RMS= 0.77040E-03 Markov E=    -409.9812823     t=   633592.4
Qu     155066 E=     -397.3524711176 steps=  733 RMS= 0.71180E-03 Markov E=    -409.9812882     t=   633595.0
Qu     155067 E=     -409.9812840293 steps=  408 RMS= 0.82840E-03 Markov E=    -409.9812882     t=   633596.2
Qu     155068 E=     -405.4918631058 steps=  625 RMS= 0.94189E-03 Markov E=    -409.9812840     t=   633598.2
Qu     155069 E=     -405.2204629884 steps=  385 RMS= 0.97448E-03 Markov E=    -409.9812840     t=   633599.2
Qu     155070 E=     -399.2927727556 steps=  411 RMS= 0.89278E-03 Markov E=    -409.9812840     t=   633600.4
Qu     155071 E=     -380.5720628063 steps=  613 RMS= 0.88674E-03 Markov E=    -409.9812840     t=   633602.4
Qu     155072 E=     -408.4666015655 steps=  455 RMS= 0.97461E-03 Markov E=    -409.9812840     t=   633603.7
Qu     155073 E=     -402.9448243617 steps=  437 RMS= 0.97453E-03 Markov E=    -409.9812840     t=   633605.0
Qu     155074 E=     -391.7174183293 steps=  728 RMS= 0.94956E-03 Markov E=    -409.9812840     t=   633607.6
Qu     155075 E=     -405.2204973359 steps=  445 RMS= 0.89898E-03 Markov E=    -409.9812840     t=   633608.9
Qu     155076 E=     -399.2927629575 steps=  429 RMS= 0.90617E-03 Markov E=    -409.9812840     t=   633610.1
Qu     155077 E=     -405.2204808701 steps=  451 RMS= 0.84693E-03 Markov E=    -409.9812840     t=   633611.4
Qu     155078 E=     -409.9812867564 steps=  419 RMS= 0.97500E-03 Markov E=    -409.9812840     t=   633612.6
Qu     155079 E=     -391.4992822959 steps=  600 RMS= 0.85358E-03 Markov E=    -409.9812868     t=   633614.5
Qu     155080 E=     -399.8015937942 steps=  446 RMS= 0.98390E-03 Markov E=    -409.9812868     t=   633615.8
Qu     155081 E=     -408.6140094832 steps=  418 RMS= 0.97927E-03 Markov E=    -409.9812868     t=   633617.0
Qu     155082 E=     -405.2205054005 steps=  424 RMS= 0.98397E-03 Markov E=    -409.9812868     t=   633618.2
Qu     155083 E=     -398.1088596698 steps=  432 RMS= 0.77945E-03 Markov E=    -409.9812868     t=   633619.4
Qu     155084 E=     -409.9812934135 steps=  448 RMS= 0.96831E-03 Markov E=    -409.9812868     t=   633620.8
WARNING - Quench  155085  did not converge
Qu     155085 E=  1644850.9943760630 steps=10000 RMS=  15.268     Markov E=    -409.9812934     t=   633666.4
Qu     155086 E=     -402.8413827528 steps=  760 RMS= 0.70845E-03 Markov E=    -409.9812934     t=   633669.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155087  did not converge
Qu     155087 E=   418576.9128915412 steps= 6133 RMS= 0.13391E-01 Markov E=    -409.9812934     t=   633697.0
Qu     155088 E=     -402.7791085258 steps=  582 RMS= 0.90484E-03 Markov E=    -409.9812934     t=   633698.9
Qu     155089 E=     -399.8204800774 steps=  560 RMS= 0.93334E-03 Markov E=    -409.9812934     t=   633700.7
Qu     155090 E=     -405.2204523030 steps=  495 RMS= 0.92909E-03 Markov E=    -409.9812934     t=   633702.2
Qu     155091 E=     -405.2204802094 steps=  375 RMS= 0.84152E-03 Markov E=    -405.2204523     t=   633703.2
Qu     155092 E=     2973.0025580357 steps=  730 RMS= 0.74198E-03 Markov E=    -405.2204802     t=   633705.7
Qu     155093 E=     -405.2204909455 steps=  384 RMS= 0.91554E-03 Markov E=    -405.2204802     t=   633706.8
Qu     155094 E=     -405.2204790224 steps=  423 RMS= 0.92728E-03 Markov E=    -405.2204909     t=   633708.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155095  did not converge
Qu     155095 E=   919924.0937346418 steps= 8479 RMS= 0.41992E-01 Markov E=    -405.2204790     t=   633746.3
Qu     155096 E=     -405.2204752110 steps=  455 RMS= 0.84726E-03 Markov E=    -405.2204790     t=   633747.7
Qu     155097 E=     -403.4509117684 steps=  466 RMS= 0.71576E-03 Markov E=    -405.2204752     t=   633749.1
Qu     155098 E=     -384.3442996096 steps=  948 RMS= 0.98283E-03 Markov E=    -405.2204752     t=   633752.6
Qu     155099 E=     -405.2204869496 steps=  431 RMS= 0.97960E-03 Markov E=    -405.2204752     t=   633753.8
Qu     155100 E=     -409.9812769876 steps=  685 RMS= 0.64949E-03 Markov E=    -405.2204869     t=   633756.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     155101 E=     -399.5662554761 steps=  454 RMS= 0.93267E-03 Markov E=    -409.9812770     t=   633757.5
Qu     155102 E=     -409.9812731277 steps=  434 RMS= 0.84410E-03 Markov E=    -409.9812770     t=   633758.8
Qu     155103 E=     -390.9743054442 steps=  700 RMS= 0.96972E-03 Markov E=    -409.9812731     t=   633761.1
Qu     155104 E=     -403.4771311506 steps=  503 RMS= 0.97058E-03 Markov E=    -409.9812731     t=   633762.7
Qu     155105 E=     -409.9812547562 steps=  333 RMS= 0.90640E-03 Markov E=    -409.9812731     t=   633763.5
Qu     155106 E=     -409.9812631101 steps=  324 RMS= 0.99186E-03 Markov E=    -409.9812548     t=   633764.4
Qu     155107 E=     -409.9812524072 steps=  330 RMS= 0.96868E-03 Markov E=    -409.9812631     t=   633765.2
Qu     155108 E=     -409.9812495366 steps=  313 RMS= 0.94074E-03 Markov E=    -409.9812524     t=   633766.0
Qu     155109 E=     -406.5912991147 steps=  371 RMS= 0.86328E-03 Markov E=    -409.9812495     t=   633767.0
Qu     155110 E=     -402.4473154206 steps=  433 RMS= 0.70522E-03 Markov E=    -406.5912991     t=   633768.3
Qu     155111 E=     -402.8413498287 steps=  743 RMS= 0.85597E-03 Markov E=    -406.5912991     t=   633770.8
Qu     155112 E=     -409.9812900880 steps=  659 RMS= 0.81147E-03 Markov E=    -406.5912991     t=   633773.1
Qu     155113 E=     -405.4911723640 steps=  509 RMS= 0.78141E-03 Markov E=    -409.9812901     t=   633774.6
Qu     155114 E=     -382.7621226315 steps=  671 RMS= 0.61372E-03 Markov E=    -409.9812901     t=   633776.9
Qu     155115 E=     -409.9812493838 steps=  344 RMS= 0.97511E-03 Markov E=    -409.9812901     t=   633777.9
Qu     155116 E=     -409.9812833127 steps=  426 RMS= 0.84431E-03 Markov E=    -409.9812494     t=   633779.1
Qu     155117 E=     -409.9812798897 steps=  379 RMS= 0.87536E-03 Markov E=    -409.9812833     t=   633780.1
Qu     155118 E=     -399.8015941753 steps=  592 RMS= 0.96598E-03 Markov E=    -409.9812799     t=   633782.0
Qu     155119 E=     -399.8017746126 steps=  499 RMS= 0.99100E-03 Markov E=    -409.9812799     t=   633783.6
Qu     155120 E=     -399.5662545238 steps=  468 RMS= 0.96854E-03 Markov E=    -409.9812799     t=   633784.9
Qu     155121 E=     -399.2927335468 steps=  368 RMS= 0.88185E-03 Markov E=    -409.9812799     t=   633785.9
Qu     155122 E=     -405.4915605963 steps=  758 RMS= 0.88963E-03 Markov E=    -409.9812799     t=   633788.6
Qu     155123 E=     -409.9812883071 steps=  813 RMS= 0.86228E-03 Markov E=    -409.9812799     t=   633791.5
Qu     155124 E=     -399.2927586452 steps=  356 RMS= 0.98827E-03 Markov E=    -409.9812883     t=   633792.5
Qu     155125 E=     -407.8839038491 steps=  891 RMS= 0.74599E-03 Markov E=    -409.9812883     t=   633795.7
Qu     155126 E=     -405.2204554212 steps=  397 RMS= 0.89796E-03 Markov E=    -409.9812883     t=   633796.8
Qu     155127 E=     -398.1319799345 steps=  727 RMS= 0.70974E-03 Markov E=    -409.9812883     t=   633799.4
Qu     155128 E=     -393.8661128444 steps=  563 RMS= 0.90503E-03 Markov E=    -409.9812883     t=   633801.2
Qu     155129 E=     -402.0887365597 steps=  422 RMS= 0.98042E-03 Markov E=    -409.9812883     t=   633802.4
Qu     155130 E=     -405.4709320970 steps=  629 RMS= 0.86473E-03 Markov E=    -409.9812883     t=   633804.4
Qu     155131 E=     -409.9812440930 steps=  336 RMS= 0.95321E-03 Markov E=    -409.9812883     t=   633805.3
Qu     155132 E=     -409.9812743083 steps=  414 RMS= 0.69322E-03 Markov E=    -409.9812441     t=   633806.5
Qu     155133 E=     -409.9812875797 steps=  413 RMS= 0.64185E-03 Markov E=    -409.9812743     t=   633807.6
Qu     155134 E=     -399.8016184104 steps=  397 RMS= 0.97809E-03 Markov E=    -409.9812876     t=   633808.7
Qu     155135 E=     -397.8529594930 steps=  593 RMS= 0.78527E-03 Markov E=    -409.9812876     t=   633810.6
Qu     155136 E=     -402.6338596241 steps=  467 RMS= 0.80894E-03 Markov E=    -409.9812876     t=   633812.0
Qu     155137 E=     -406.9037234620 steps=  353 RMS= 0.76835E-03 Markov E=    -409.9812876     t=   633813.0
Qu     155138 E=     -398.6210218818 steps=  481 RMS= 0.98398E-03 Markov E=    -406.9037235     t=   633814.4
Qu     155139 E=     -406.9037037264 steps=  316 RMS= 0.83197E-03 Markov E=    -406.9037235     t=   633815.2
Qu     155140 E=     -399.3132256112 steps=  794 RMS= 0.81356E-03 Markov E=    -406.9037037     t=   633818.0
Qu     155141 E=     -399.0953600658 steps=  469 RMS= 0.95460E-03 Markov E=    -406.9037037     t=   633819.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155142  did not converge
Qu     155142 E=   971905.5174235185 steps= 8557 RMS= 0.35469E-01 Markov E=    -406.9037037     t=   633857.3
Qu     155143 E=     -393.4259006338 steps=  474 RMS= 0.89549E-03 Markov E=    -406.9037037     t=   633858.7
Qu     155144 E=     -399.1661938246 steps=  733 RMS= 0.70630E-03 Markov E=    -406.9037037     t=   633861.2
Qu     155145 E=     -399.1372824223 steps=  439 RMS= 0.53467E-03 Markov E=    -406.9037037     t=   633862.4
Qu     155146 E=     -397.5736319444 steps=  538 RMS= 0.96866E-03 Markov E=    -406.9037037     t=   633864.1
Qu     155147 E=     -398.6210157566 steps=  452 RMS= 0.94063E-03 Markov E=    -406.9037037     t=   633865.5
Qu     155148 E=     -399.1372595639 steps=  588 RMS= 0.94089E-03 Markov E=    -406.9037037     t=   633867.4
Qu     155149 E=     -406.9037276890 steps=  359 RMS= 0.93687E-03 Markov E=    -406.9037037     t=   633868.3
Qu     155150 E=     -406.9037433018 steps=  332 RMS= 0.84939E-03 Markov E=    -406.9037277     t=   633869.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     155151 E=     -396.8067235379 steps=  512 RMS= 0.90553E-03 Markov E=    -406.9037433     t=   633870.7
WARNING - Quench  155152  did not converge
Qu     155152 E=   966945.1865129141 steps=10000 RMS=  2.1473     Markov E=    -406.9037433     t=   633915.6
Qu     155153 E=     -400.1116366950 steps=  432 RMS= 0.99888E-03 Markov E=    -406.9037433     t=   633916.8
Qu     155154 E=     -406.9037367499 steps=  374 RMS= 0.85144E-03 Markov E=    -406.9037433     t=   633917.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155155  did not converge
Qu     155155 E=   407370.8832466103 steps= 6034 RMS= 0.34815E-02 Markov E=    -406.9037367     t=   633945.1
Qu     155156 E=     -406.9037498629 steps=  484 RMS= 0.77470E-03 Markov E=    -406.9037367     t=   633946.5
Qu     155157 E=     -406.9037155251 steps=  375 RMS= 0.98175E-03 Markov E=    -406.9037499     t=   633947.5
Qu     155158 E=     -400.1116528781 steps=  461 RMS= 0.71868E-03 Markov E=    -406.9037155     t=   633948.9
Qu     155159 E=     2083.0746712298 steps=  442 RMS= 0.98103E-03 Markov E=    -406.9037155     t=   633950.1
Qu     155160 E=     -406.9037505658 steps=  432 RMS= 0.77366E-03 Markov E=    -406.9037155     t=   633951.4
Qu     155161 E=     -406.9037279572 steps=  296 RMS= 0.87620E-03 Markov E=    -406.9037506     t=   633952.1
Qu     155162 E=     -406.9037389122 steps=  473 RMS= 0.91901E-03 Markov E=    -406.9037280     t=   633953.5
Qu     155163 E=     -406.9037364011 steps=  395 RMS= 0.82171E-03 Markov E=    -406.9037389     t=   633954.6
WARNING - Quench  155164  did not converge
Qu     155164 E=   405330.2595528362 steps=10000 RMS= 0.93232     Markov E=    -406.9037364     t=   633998.3
Qu     155165 E=     -400.1116404431 steps=  409 RMS= 0.95163E-03 Markov E=    -406.9037364     t=   633999.4
Qu     155166 E=     -383.7164657738 steps=  585 RMS= 0.98518E-03 Markov E=    -406.9037364     t=   634001.3
Qu     155167 E=     -403.8867627340 steps=  474 RMS= 0.59577E-03 Markov E=    -406.9037364     t=   634002.7
Qu     155168 E=     -406.9037392600 steps=  357 RMS= 0.93413E-03 Markov E=    -406.9037364     t=   634003.7
Qu     155169 E=     -406.9037615480 steps=  387 RMS= 0.78951E-03 Markov E=    -406.9037393     t=   634004.7
Qu     155170 E=     -400.1116347003 steps=  426 RMS= 0.91355E-03 Markov E=    -406.9037615     t=   634005.9
Qu     155171 E=     -406.9037384436 steps=  346 RMS= 0.79206E-03 Markov E=    -406.9037615     t=   634006.8
WARNING - Quench  155172  did not converge
Qu     155172 E=   919932.3752566577 steps=10000 RMS= 0.11285     Markov E=    -406.9037384     t=   634051.0
Qu     155173 E=     -393.4258746422 steps=  482 RMS= 0.96999E-03 Markov E=    -406.9037384     t=   634052.4
Qu     155174 E=     -395.6175418628 steps=  495 RMS= 0.97829E-03 Markov E=    -406.9037384     t=   634053.9
Qu     155175 E=     -403.6016900583 steps=  374 RMS= 0.86565E-03 Markov E=    -406.9037384     t=   634055.0
Qu     155176 E=     -375.7136560007 steps=  620 RMS= 0.86036E-03 Markov E=    -406.9037384     t=   634057.0
Qu     155177 E=     -386.2663882439 steps=  499 RMS= 0.92066E-03 Markov E=    -406.9037384     t=   634058.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155178  did not converge
Qu     155178 E=   407361.4515170475 steps= 3412 RMS= 0.77027E-02 Markov E=    -406.9037384     t=   634073.7
Qu     155179 E=     -400.1116415043 steps=  395 RMS= 0.97361E-03 Markov E=    -406.9037384     t=   634074.8
Qu     155180 E=     -387.3972630969 steps=  588 RMS= 0.89504E-03 Markov E=    -406.9037384     t=   634076.6
Qu     155181 E=     -386.1694875562 steps=  736 RMS= 0.97147E-03 Markov E=    -406.9037384     t=   634079.2
Qu     155182 E=     -399.0953572251 steps=  637 RMS= 0.99473E-03 Markov E=    -406.9037384     t=   634081.3
Qu     155183 E=     -404.1571040290 steps=  524 RMS= 0.87499E-03 Markov E=    -406.9037384     t=   634082.9
Qu     155184 E=     -406.9037426490 steps=  499 RMS= 0.95407E-03 Markov E=    -406.9037384     t=   634084.4
Qu     155185 E=     -400.1116105156 steps=  430 RMS= 0.99178E-03 Markov E=    -406.9037426     t=   634085.6
Qu     155186 E=     -406.9037421673 steps=  375 RMS= 0.87628E-03 Markov E=    -406.9037426     t=   634086.6
Qu     155187 E=     -399.0953583597 steps=  411 RMS= 0.98300E-03 Markov E=    -406.9037422     t=   634087.8
Qu     155188 E=     -399.1372290399 steps=  727 RMS= 0.96218E-03 Markov E=    -406.9037422     t=   634090.3
Qu     155189 E=     -389.3738871094 steps=  816 RMS= 0.63385E-03 Markov E=    -406.9037422     t=   634093.1
Qu     155190 E=     -409.9812362370 steps=  713 RMS= 0.86841E-03 Markov E=    -406.9037422     t=   634095.6
Qu     155191 E=     -398.1771141420 steps=  633 RMS= 0.78923E-03 Markov E=    -409.9812362     t=   634097.7
Qu     155192 E=     -405.2256584341 steps=  570 RMS= 0.80219E-03 Markov E=    -409.9812362     t=   634099.8
Qu     155193 E=     -409.9812836998 steps=  429 RMS= 0.82559E-03 Markov E=    -409.9812362     t=   634101.2
Qu     155194 E=     -409.9068202248 steps=  825 RMS= 0.80672E-03 Markov E=    -409.9812837     t=   634104.7
Qu     155195 E=     -405.2204928575 steps=  408 RMS= 0.80714E-03 Markov E=    -409.9068202     t=   634106.0
Qu     155196 E=     -394.1486644210 steps=  595 RMS= 0.97149E-03 Markov E=    -409.9068202     t=   634108.3
Qu     155197 E=     -409.9812950063 steps=  480 RMS= 0.83932E-03 Markov E=    -409.9068202     t=   634109.9
Qu     155198 E=     -405.2205070452 steps=  583 RMS= 0.77209E-03 Markov E=    -409.9812950     t=   634112.2
Qu     155199 E=     -409.9812748127 steps=  415 RMS= 0.62498E-03 Markov E=    -409.9812950     t=   634113.5
Qu     155200 E=     -409.9812819314 steps=  279 RMS= 0.74766E-03 Markov E=    -409.9812748     t=   634114.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     155201 E=     -394.1654804965 steps=  452 RMS= 0.93553E-03 Markov E=    -409.9812819     t=   634115.8
Qu     155202 E=     -389.1657612373 steps=  762 RMS= 0.65167E-03 Markov E=    -409.9812819     t=   634118.9
Qu     155203 E=     -399.8035019062 steps=  707 RMS= 0.96989E-03 Markov E=    -409.9812819     t=   634121.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155204  did not converge
Qu     155204 E=   407364.4218360072 steps= 5341 RMS= 0.52469E-02 Markov E=    -409.9812819     t=   634152.1
Qu     155205 E=     -406.9209498018 steps=  449 RMS= 0.98723E-03 Markov E=    -409.9812819     t=   634153.6
Qu     155206 E=     -406.9209435143 steps=  294 RMS= 0.70563E-03 Markov E=    -406.9209498     t=   634154.4
Qu     155207 E=     -402.5393273178 steps=  501 RMS= 0.98498E-03 Markov E=    -406.9209435     t=   634156.2
Qu     155208 E=     -396.9047221755 steps=  793 RMS= 0.92564E-03 Markov E=    -406.9209435     t=   634159.7
Qu     155209 E=     -402.5393579462 steps=  453 RMS= 0.96029E-03 Markov E=    -406.9209435     t=   634161.2
Qu     155210 E=     -402.5393540243 steps=  565 RMS= 0.96330E-03 Markov E=    -406.9209435     t=   634163.4
Qu     155211 E=     -405.8576687155 steps=  652 RMS= 0.94531E-03 Markov E=    -406.9209435     t=   634166.1
Qu     155212 E=     -395.8850767066 steps=  530 RMS= 0.99464E-03 Markov E=    -406.9209435     t=   634168.0
Qu     155213 E=     -406.9213485937 steps=  655 RMS= 0.84745E-03 Markov E=    -406.9209435     t=   634170.6
Qu     155214 E=     -402.2174305205 steps=  771 RMS= 0.94834E-03 Markov E=    -406.9213486     t=   634173.9
Qu     155215 E=     -402.7950084476 steps=  834 RMS= 0.99615E-03 Markov E=    -406.9213486     t=   634177.5
Qu     155216 E=     -405.9229484869 steps=  525 RMS= 0.82726E-03 Markov E=    -406.9213486     t=   634179.4
Qu     155217 E=     -388.6711749530 steps=  592 RMS= 0.97938E-03 Markov E=    -405.9229485     t=   634181.7
Qu     155218 E=     -405.8576562801 steps=  330 RMS= 0.98804E-03 Markov E=    -405.9229485     t=   634182.6
Qu     155219 E=     -405.2817378272 steps=  373 RMS= 0.91294E-03 Markov E=    -405.8576563     t=   634183.7
WARNING - Quench  155220  did not converge
Qu     155220 E=   401912.6823227502 steps=10000 RMS= 0.40634E-01 Markov E=    -405.8576563     t=   634242.2
Qu     155221 E=     -391.7972936271 steps=  511 RMS= 0.99217E-03 Markov E=    -405.8576563     t=   634244.1
Qu     155222 E=     -401.0247963251 steps=  507 RMS= 0.72965E-03 Markov E=    -405.8576563     t=   634245.9
Qu     155223 E=     -405.8666687836 steps=  690 RMS= 0.94135E-03 Markov E=    -405.8576563     t=   634248.8
Qu     155224 E=     -393.3075237459 steps=  667 RMS= 0.92384E-03 Markov E=    -405.8666688     t=   634251.5
WARNING - Quench  155225  did not converge
Qu     155225 E=   940244.4941713437 steps=10000 RMS= 0.36680     Markov E=    -405.8666688     t=   634309.3
Qu     155226 E=     -388.2650651956 steps=  465 RMS= 0.96689E-03 Markov E=    -405.8666688     t=   634310.8
Qu     155227 E=     -403.4509077358 steps=  415 RMS= 0.80401E-03 Markov E=    -405.8666688     t=   634312.2
Qu     155228 E=     -405.2817071175 steps=  461 RMS= 0.75298E-03 Markov E=    -405.8666688     t=   634313.7
Qu     155229 E=     -405.8576651491 steps=  559 RMS= 0.90556E-03 Markov E=    -405.8666688     t=   634315.8
Qu     155230 E=     -405.8576486825 steps=  437 RMS= 0.95451E-03 Markov E=    -405.8576651     t=   634317.3
Qu     155231 E=     -405.8254064066 steps=  685 RMS= 0.78594E-03 Markov E=    -405.8576487     t=   634320.1
Qu     155232 E=     -409.7446730737 steps=  545 RMS= 0.94721E-03 Markov E=    -405.8254064     t=   634322.1
Qu     155233 E=     -393.3868779911 steps=  754 RMS= 0.85633E-03 Markov E=    -409.7446731     t=   634325.4
Qu     155234 E=     -400.8091551177 steps=  525 RMS= 0.96425E-03 Markov E=    -409.7446731     t=   634327.3
Qu     155235 E=     -405.8250742409 steps=  471 RMS= 0.80691E-03 Markov E=    -409.7446731     t=   634328.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155236  did not converge
Qu     155236 E=   407366.8190280888 steps= 5539 RMS= 0.67262E-02 Markov E=    -409.7446731     t=   634360.6
Qu     155237 E=     -409.7457702915 steps=  800 RMS= 0.82362E-03 Markov E=    -409.7446731     t=   634364.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155238  did not converge
Qu     155238 E=   407369.2888598845 steps= 6541 RMS= 0.20195E-02 Markov E=    -409.7457703     t=   634401.9
Qu     155239 E=     -401.4519114042 steps=  540 RMS= 0.87056E-03 Markov E=    -409.7457703     t=   634403.8
Qu     155240 E=     -390.6028820715 steps=  693 RMS= 0.90167E-03 Markov E=    -409.7457703     t=   634406.6
Qu     155241 E=     -398.0641497598 steps=  399 RMS= 0.72655E-03 Markov E=    -409.7457703     t=   634407.9
Qu     155242 E=     -408.1310517994 steps=  387 RMS= 0.96469E-03 Markov E=    -409.7457703     t=   634409.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155243  did not converge
Qu     155243 E=   418580.9905134019 steps= 5428 RMS= 0.72661E-02 Markov E=    -408.1310518     t=   634439.7
Qu     155244 E=     -400.1096336644 steps=  444 RMS= 0.95514E-03 Markov E=    -408.1310518     t=   634441.2
Qu     155245 E=     -400.0979738519 steps=  709 RMS= 0.62591E-03 Markov E=    -408.1310518     t=   634444.0
Qu     155246 E=     -399.2494741360 steps=  546 RMS= 0.87156E-03 Markov E=    -408.1310518     t=   634446.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155247  did not converge
Qu     155247 E=  1644848.7621018130 steps= 8631 RMS= 0.46931E-01 Markov E=    -408.1310518     t=   634495.7
Qu     155248 E=     -402.5626327364 steps=  346 RMS= 0.97458E-03 Markov E=    -408.1310518     t=   634496.7
Qu     155249 E=     -408.1310358432 steps=  327 RMS= 0.99761E-03 Markov E=    -408.1310518     t=   634497.6
Qu     155250 E=     -403.9378267306 steps=  403 RMS= 0.76962E-03 Markov E=    -408.1310358     t=   634498.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     155251 E=     -407.3210774775 steps=  430 RMS= 0.93392E-03 Markov E=    -408.1310358     t=   634500.3
Qu     155252 E=     -408.1310522811 steps=  452 RMS= 0.86462E-03 Markov E=    -408.1310358     t=   634501.8
Qu     155253 E=     -408.1310542664 steps=  372 RMS= 0.99451E-03 Markov E=    -408.1310523     t=   634503.0
Qu     155254 E=     -400.1097223891 steps=  479 RMS= 0.96607E-03 Markov E=    -408.1310543     t=   634504.7
Qu     155255 E=     -399.2494532057 steps=  423 RMS= 0.85487E-03 Markov E=    -408.1310543     t=   634506.0
Qu     155256 E=     -396.4147822846 steps=  536 RMS= 0.72626E-03 Markov E=    -408.1310543     t=   634508.0
Qu     155257 E=     -407.9924537892 steps=  377 RMS= 0.87873E-03 Markov E=    -408.1310543     t=   634509.2
Qu     155258 E=     -399.1476016320 steps=  541 RMS= 0.93872E-03 Markov E=    -407.9924538     t=   634511.2
Qu     155259 E=     -405.6142850501 steps=  405 RMS= 0.95079E-03 Markov E=    -407.9924538     t=   634512.4
Qu     155260 E=     -399.8883311589 steps=  636 RMS= 0.97162E-03 Markov E=    -407.9924538     t=   634515.0
Qu     155261 E=     -403.7216675049 steps=  412 RMS= 0.84336E-03 Markov E=    -407.9924538     t=   634516.3
Qu     155262 E=     -407.9924300832 steps=  311 RMS= 0.93404E-03 Markov E=    -407.9924538     t=   634517.2
Qu     155263 E=     -407.9924476022 steps=  301 RMS= 0.93656E-03 Markov E=    -407.9924301     t=   634518.0
Qu     155264 E=     -399.8873534925 steps=  465 RMS= 0.98438E-03 Markov E=    -407.9924476     t=   634519.5
Qu     155265 E=     -403.4414669427 steps=  429 RMS= 0.84941E-03 Markov E=    -407.9924476     t=   634520.9
Qu     155266 E=     -391.8199993543 steps=  478 RMS= 0.92280E-03 Markov E=    -403.4414669     t=   634522.6
Qu     155267 E=     -399.8873261166 steps=  540 RMS= 0.93190E-03 Markov E=    -403.4414669     t=   634524.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155268  did not converge
Qu     155268 E=   557881.2845848816 steps= 5372 RMS= 0.77006E-02 Markov E=    -399.8873261     t=   634554.8
Qu     155269 E=     -395.3864009759 steps=  737 RMS= 0.96554E-03 Markov E=    -399.8873261     t=   634557.9
Qu     155270 E=     -403.7216031319 steps=  337 RMS= 0.95091E-03 Markov E=    -399.8873261     t=   634558.9
Qu     155271 E=     -390.3991924447 steps=  912 RMS= 0.98138E-03 Markov E=    -403.7216031     t=   634562.8
Qu     155272 E=     -403.7216631838 steps=  384 RMS= 0.80048E-03 Markov E=    -403.7216031     t=   634564.0
Qu     155273 E=     -399.8872980208 steps=  593 RMS= 0.86711E-03 Markov E=    -403.7216632     t=   634566.3
Qu     155274 E=     -407.9924524643 steps=  380 RMS= 0.76959E-03 Markov E=    -403.7216632     t=   634567.5
WARNING - Quench  155275  did not converge
Qu     155275 E=   407370.6163823117 steps=10000 RMS=  1.6821     Markov E=    -407.9924525     t=   634624.7
Qu     155276 E=     -388.7286305572 steps=  444 RMS= 0.89229E-03 Markov E=    -407.9924525     t=   634626.2
Qu     155277 E=     -386.1147858155 steps=  538 RMS= 0.99813E-03 Markov E=    -407.9924525     t=   634628.1
Qu     155278 E=     -403.7216947248 steps=  531 RMS= 0.81534E-03 Markov E=    -407.9924525     t=   634630.1
Qu     155279 E=     -394.5153074767 steps=  528 RMS= 0.89141E-03 Markov E=    -407.9924525     t=   634632.0
Qu     155280 E=     -397.9129396261 steps=  760 RMS= 0.82238E-03 Markov E=    -407.9924525     t=   634635.3
Qu     155281 E=     -399.8873667034 steps=  509 RMS= 0.86524E-03 Markov E=    -407.9924525     t=   634637.1
Qu     155282 E=     -403.7216765266 steps=  422 RMS= 0.78155E-03 Markov E=    -407.9924525     t=   634638.4
Qu     155283 E=     -403.7215970413 steps=  454 RMS= 0.93472E-03 Markov E=    -407.9924525     t=   634640.0
Qu     155284 E=     -407.9924589777 steps=  380 RMS= 0.91339E-03 Markov E=    -407.9924525     t=   634641.1
Qu     155285 E=     -407.9924201616 steps=  350 RMS= 0.90056E-03 Markov E=    -407.9924590     t=   634642.1
Qu     155286 E=     -388.0480622279 steps=  514 RMS= 0.97036E-03 Markov E=    -407.9924202     t=   634644.0
Qu     155287 E=     -399.8873141637 steps= 1032 RMS= 0.84514E-03 Markov E=    -407.9924202     t=   634648.6
Qu     155288 E=     -397.1874452637 steps=  676 RMS= 0.99369E-03 Markov E=    -407.9924202     t=   634651.3
Qu     155289 E=     -407.9924494161 steps=  321 RMS= 0.97887E-03 Markov E=    -407.9924202     t=   634652.2
Qu     155290 E=     -399.4334094882 steps=  510 RMS= 0.92905E-03 Markov E=    -407.9924494     t=   634654.1
Qu     155291 E=     -407.9924670049 steps=  362 RMS= 0.77100E-03 Markov E=    -407.9924494     t=   634655.1
Qu     155292 E=     -402.8551215930 steps=  347 RMS= 0.89150E-03 Markov E=    -407.9924670     t=   634656.1
Qu     155293 E=     -405.0688364039 steps=  402 RMS= 0.64370E-03 Markov E=    -407.9924670     t=   634657.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155294  did not converge
Qu     155294 E=   407362.8718526005 steps= 4618 RMS= 0.76904E-02 Markov E=    -407.9924670     t=   634683.2
Qu     155295 E=     -407.9924583096 steps=  400 RMS= 0.90477E-03 Markov E=    -407.9924670     t=   634684.5
Qu     155296 E=     -407.9924365371 steps=  344 RMS= 0.81512E-03 Markov E=    -407.9924583     t=   634685.5
Qu     155297 E=     -407.9924674941 steps=  361 RMS= 0.97002E-03 Markov E=    -407.9924365     t=   634686.5
Qu     155298 E=     -407.9924480676 steps=  348 RMS= 0.75747E-03 Markov E=    -407.9924675     t=   634687.5
Qu     155299 E=     -399.1476166307 steps=  384 RMS= 0.87046E-03 Markov E=    -407.9924481     t=   634688.7
Qu     155300 E=     -396.5897775022 steps=  417 RMS= 0.98119E-03 Markov E=    -407.9924481     t=   634690.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     155301 E=     -403.7216805545 steps=  471 RMS= 0.77528E-03 Markov E=    -407.9924481     t=   634691.7
Qu     155302 E=     -407.9924527070 steps=  317 RMS= 0.93714E-03 Markov E=    -407.9924481     t=   634692.6
Qu     155303 E=     -388.7337466221 steps=  523 RMS= 0.84762E-03 Markov E=    -407.9924527     t=   634694.4
Qu     155304 E=     -387.2981297787 steps=  637 RMS= 0.98196E-03 Markov E=    -407.9924527     t=   634697.0
Qu     155305 E=     2104.2998399375 steps=  760 RMS= 0.67668E-03 Markov E=    -407.9924527     t=   634700.2
Qu     155306 E=     -385.0888463207 steps=  710 RMS= 0.72153E-03 Markov E=    -407.9924527     t=   634703.1
Qu     155307 E=     -393.5259428666 steps=  808 RMS= 0.95390E-03 Markov E=    -407.9924527     t=   634706.6
Qu     155308 E=     -399.1476131911 steps=  353 RMS= 0.96107E-03 Markov E=    -407.9924527     t=   634707.6
Qu     155309 E=     -399.8873226004 steps=  630 RMS= 0.89513E-03 Markov E=    -407.9924527     t=   634710.1
Qu     155310 E=     -403.7216611885 steps=  410 RMS= 0.77914E-03 Markov E=    -407.9924527     t=   634711.4
Qu     155311 E=     -403.7216746068 steps=  417 RMS= 0.98285E-03 Markov E=    -407.9924527     t=   634712.8
Qu     155312 E=     2095.4211531161 steps=  764 RMS= 0.99441E-03 Markov E=    -407.9924527     t=   634716.0
Qu     155313 E=     -407.9924667830 steps=  331 RMS= 0.76798E-03 Markov E=    -407.9924527     t=   634716.9
Qu     155314 E=     -395.4339859624 steps=  600 RMS= 0.80026E-03 Markov E=    -407.9924668     t=   634719.3
Qu     155315 E=     -396.6305021045 steps=  782 RMS= 0.78423E-03 Markov E=    -407.9924668     t=   634722.6
Qu     155316 E=     -407.9924592856 steps=  318 RMS= 0.84367E-03 Markov E=    -407.9924668     t=   634723.5
Qu     155317 E=     -399.1475972386 steps=  590 RMS= 0.82472E-03 Markov E=    -407.9924593     t=   634725.8
Qu     155318 E=     -389.3146734831 steps= 1089 RMS= 0.50672E-03 Markov E=    -407.9924593     t=   634730.8
Qu     155319 E=     -407.9924539889 steps=  344 RMS= 0.97437E-03 Markov E=    -407.9924593     t=   634731.8
Qu     155320 E=     -399.8875204949 steps=  617 RMS= 0.46357E-03 Markov E=    -407.9924540     t=   634734.2
Qu     155321 E=     -407.9924376587 steps=  356 RMS= 0.95475E-03 Markov E=    -407.9924540     t=   634735.2
Qu     155322 E=     -385.5272636723 steps=  656 RMS= 0.81322E-03 Markov E=    -407.9924377     t=   634737.9
Qu     155323 E=     -399.8873417222 steps=  521 RMS= 0.97703E-03 Markov E=    -407.9924377     t=   634739.7
Qu     155324 E=     -407.9924457222 steps=  336 RMS= 0.88367E-03 Markov E=    -407.9924377     t=   634740.7
Qu     155325 E=     -387.4278831499 steps=  615 RMS= 0.78831E-03 Markov E=    -407.9924457     t=   634743.1
Qu     155326 E=     -399.1476204090 steps=  495 RMS= 0.67737E-03 Markov E=    -407.9924457     t=   634744.8
Qu     155327 E=     -381.1410486124 steps=  950 RMS= 0.66647E-03 Markov E=    -407.9924457     t=   634749.1
Qu     155328 E=     -399.1476067592 steps=  594 RMS= 0.90215E-03 Markov E=    -407.9924457     t=   634751.3
Qu     155329 E=     -403.7216884662 steps=  507 RMS= 0.72458E-03 Markov E=    -407.9924457     t=   634753.1
Qu     155330 E=     -399.8882899608 steps=  641 RMS= 0.87345E-03 Markov E=    -407.9924457     t=   634755.7
Qu     155331 E=     -407.9924457178 steps=  364 RMS= 0.85718E-03 Markov E=    -407.9924457     t=   634756.8
Qu     155332 E=     -399.8873746903 steps=  606 RMS= 0.69441E-03 Markov E=    -407.9924457     t=   634759.1
Qu     155333 E=     -407.9924641317 steps=  383 RMS= 0.95198E-03 Markov E=    -407.9924457     t=   634760.3
Qu     155334 E=     -407.9924689645 steps=  448 RMS= 0.94550E-03 Markov E=    -407.9924641     t=   634761.8
Qu     155335 E=     -407.9924623026 steps=  331 RMS= 0.74049E-03 Markov E=    -407.9924690     t=   634762.7
Qu     155336 E=     -403.7216688391 steps=  494 RMS= 0.94705E-03 Markov E=    -407.9924623     t=   634764.5
Qu     155337 E=     -399.8878204534 steps=  534 RMS= 0.67882E-03 Markov E=    -403.7216688     t=   634766.4
Qu     155338 E=     -403.7216563611 steps=  318 RMS= 0.96960E-03 Markov E=    -403.7216688     t=   634767.3
Qu     155339 E=     -399.8873439562 steps=  456 RMS= 0.78579E-03 Markov E=    -403.7216564     t=   634768.8
Qu     155340 E=     -399.8873242901 steps=  440 RMS= 0.92240E-03 Markov E=    -403.7216564     t=   634770.3
Qu     155341 E=     -353.8183517425 steps=  610 RMS= 0.70120E-03 Markov E=    -403.7216564     t=   634772.6
Qu     155342 E=     -399.8941440636 steps=  576 RMS= 0.85034E-03 Markov E=    -403.7216564     t=   634774.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155343  did not converge
Qu     155343 E=  1644854.0017800710 steps= 5092 RMS= 0.36756E-01 Markov E=    -403.7216564     t=   634803.0
Qu     155344 E=     -399.8873550182 steps=  455 RMS= 0.91872E-03 Markov E=    -403.7216564     t=   634804.5
Qu     155345 E=     -399.8873583740 steps=  444 RMS= 0.95672E-03 Markov E=    -399.8873550     t=   634806.0
Qu     155346 E=     -399.8873224710 steps=  403 RMS= 0.95398E-03 Markov E=    -399.8873584     t=   634807.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155347  did not converge
Qu     155347 E=   407369.7015834237 steps= 7460 RMS= 0.63828E-02 Markov E=    -399.8873225     t=   634849.9
Qu     155348 E=     -399.8872539905 steps=  423 RMS= 0.98479E-03 Markov E=    -399.8873225     t=   634851.3
Qu     155349 E=     -399.8873097506 steps=  416 RMS= 0.85285E-03 Markov E=    -399.8872540     t=   634852.6
Qu     155350 E=     -399.4333982817 steps=  495 RMS= 0.82014E-03 Markov E=    -399.8873098     t=   634854.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     155351 E=     -399.4413971278 steps=  660 RMS= 0.94889E-03 Markov E=    -399.4333983     t=   634856.9
Qu     155352 E=     -399.4334040371 steps=  411 RMS= 0.79950E-03 Markov E=    -399.4413971     t=   634858.2
Qu     155353 E=     -399.4332860609 steps=  433 RMS= 0.99326E-03 Markov E=    -399.4334040     t=   634859.6
Qu     155354 E=     -399.4334130658 steps=  718 RMS= 0.73524E-03 Markov E=    -399.4332861     t=   634862.6
Qu     155355 E=     -399.4335725353 steps=  694 RMS= 0.79307E-03 Markov E=    -399.4334131     t=   634865.4
Qu     155356 E=     3280.8126037487 steps=  880 RMS= 0.92860E-03 Markov E=    -399.4335725     t=   634869.2
Qu     155357 E=     -399.4334242416 steps=  456 RMS= 0.69250E-03 Markov E=    -399.4335725     t=   634870.7
Qu     155358 E=     -387.6639175398 steps=  744 RMS= 0.79440E-03 Markov E=    -399.4334242     t=   634873.8
Qu     155359 E=     -399.4333675693 steps=  781 RMS= 0.90435E-03 Markov E=    -399.4334242     t=   634877.2
Qu     155360 E=     -399.4333985305 steps=  359 RMS= 0.96938E-03 Markov E=    -399.4333676     t=   634878.2
Qu     155361 E=     -384.0472684606 steps=  966 RMS= 0.75070E-03 Markov E=    -399.4333985     t=   634882.6
Qu     155362 E=     -399.4333217424 steps=  457 RMS= 0.96431E-03 Markov E=    -399.4333985     t=   634884.2
Qu     155363 E=     -389.6587416472 steps=  531 RMS= 0.93602E-03 Markov E=    -399.4333217     t=   634886.0
Qu     155364 E=     -387.1504545771 steps=  836 RMS= 0.90973E-03 Markov E=    -399.4333217     t=   634889.7
Qu     155365 E=     -399.4333796543 steps=  441 RMS= 0.88122E-03 Markov E=    -399.4333217     t=   634891.2
Qu     155366 E=     -399.6554071795 steps=  387 RMS= 0.98397E-03 Markov E=    -399.4333797     t=   634892.3
Qu     155367 E=     -399.6554762500 steps=  482 RMS= 0.70348E-03 Markov E=    -399.6554072     t=   634894.0
Qu     155368 E=     -397.0558479654 steps=  454 RMS= 0.94712E-03 Markov E=    -399.6554763     t=   634895.5
Qu     155369 E=     -399.6554501674 steps=  402 RMS= 0.95048E-03 Markov E=    -399.6554763     t=   634896.7
Qu     155370 E=     -399.6554768263 steps=  535 RMS= 0.89544E-03 Markov E=    -399.6554502     t=   634898.6
Qu     155371 E=     -399.6550359051 steps=  649 RMS= 0.61671E-03 Markov E=    -399.6554768     t=   634901.2
Qu     155372 E=     -399.6549474685 steps=  451 RMS= 0.97300E-03 Markov E=    -399.6550359     t=   634902.7
Qu     155373 E=     -399.7176834469 steps=  561 RMS= 0.80311E-03 Markov E=    -399.6549475     t=   634904.8
Qu     155374 E=     -393.6864899304 steps=  677 RMS= 0.87988E-03 Markov E=    -399.7176834     t=   634907.5
Qu     155375 E=     -397.5236958410 steps=  554 RMS= 0.99206E-03 Markov E=    -399.7176834     t=   634909.5
Qu     155376 E=     -399.7176336355 steps=  430 RMS= 0.91696E-03 Markov E=    -397.5236958     t=   634910.9
WARNING - Quench  155377  did not converge
Qu     155377 E=  1671669.5217593750 steps=10000 RMS=  3.8598     Markov E=    -399.7176336     t=   634968.3
Qu     155378 E=     -399.6628572281 steps=  743 RMS= 0.88043E-03 Markov E=    -399.7176336     t=   634971.4
Qu     155379 E=     2089.1816376202 steps=  972 RMS= 0.96860E-03 Markov E=    -399.6628572     t=   634975.8
Qu     155380 E=     -389.2293283114 steps=  575 RMS= 0.90750E-03 Markov E=    -399.6628572     t=   634978.0
Qu     155381 E=     -400.4724272600 steps=  736 RMS= 0.82319E-03 Markov E=    -399.6628572     t=   634981.2
Qu     155382 E=     -400.4724553263 steps=  312 RMS= 0.97148E-03 Markov E=    -400.4724273     t=   634982.1
Qu     155383 E=     -387.2395282026 steps=  722 RMS= 0.86602E-03 Markov E=    -400.4724553     t=   634985.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155384  did not converge
Qu     155384 E=  1063725.3320632630 steps= 9178 RMS= 0.37662E-02 Markov E=    -400.4724553     t=   635036.3
Qu     155385 E=     -406.5170951638 steps=  498 RMS= 0.93746E-03 Markov E=    -400.4724553     t=   635038.0
WARNING - Quench  155386  did not converge
Qu     155386 E= 14093179.2101459700 steps=10000 RMS=  11.759     Markov E=    -406.5170952     t=   635095.0
Qu     155387 E=     -402.0898179372 steps=  814 RMS= 0.81744E-03 Markov E=    -406.5170952     t=   635098.6
Qu     155388 E=     -397.1002529328 steps=  795 RMS= 0.71336E-03 Markov E=    -406.5170952     t=   635102.1
Qu     155389 E=     -391.8327209204 steps=  867 RMS= 0.89970E-03 Markov E=    -406.5170952     t=   635105.9
Qu     155390 E=     -406.5171086717 steps=  562 RMS= 0.84953E-03 Markov E=    -406.5170952     t=   635107.9
Qu     155391 E=     -398.6891048960 steps=  681 RMS= 0.86679E-03 Markov E=    -406.5171087     t=   635110.7
Qu     155392 E=     2096.8039423922 steps=  694 RMS= 0.82479E-03 Markov E=    -406.5171087     t=   635113.5
Qu     155393 E=     -395.9856558460 steps=  489 RMS= 0.97651E-03 Markov E=    -406.5171087     t=   635115.2
Qu     155394 E=     -406.5170842841 steps=  438 RMS= 0.92733E-03 Markov E=    -406.5171087     t=   635116.6
Qu     155395 E=     -396.9064334536 steps=  585 RMS= 0.87516E-03 Markov E=    -406.5170843     t=   635118.8
Qu     155396 E=     -398.5831946139 steps=  595 RMS= 0.92296E-03 Markov E=    -406.5170843     t=   635121.1
Qu     155397 E=     -396.9063299475 steps=  708 RMS= 0.66582E-03 Markov E=    -406.5170843     t=   635124.0
Qu     155398 E=     -389.2627293255 steps=  764 RMS= 0.83739E-03 Markov E=    -406.5170843     t=   635127.2
Qu     155399 E=     -406.5171023654 steps=  385 RMS= 0.86148E-03 Markov E=    -406.5170843     t=   635128.4
Qu     155400 E=     -383.9748043787 steps=  771 RMS= 0.89999E-03 Markov E=    -406.5171024     t=   635131.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     155401 E=     -388.6082732487 steps=  717 RMS= 0.96431E-03 Markov E=    -406.5171024     t=   635134.5
Qu     155402 E=     -402.0899934270 steps=  764 RMS= 0.93189E-03 Markov E=    -406.5171024     t=   635137.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155403  did not converge
Qu     155403 E=     -393.8710966277 steps=  986 RMS= 0.14027E-01 Markov E=    -406.5171024     t=   635142.2
Qu     155404 E=     -402.0898964795 steps=  587 RMS= 0.91296E-03 Markov E=    -406.5171024     t=   635144.5
Qu     155405 E=     -406.3806676873 steps=  481 RMS= 0.99065E-03 Markov E=    -406.5171024     t=   635146.1
Qu     155406 E=     -389.2756484282 steps=  653 RMS= 0.79495E-03 Markov E=    -406.3806677     t=   635148.7
Qu     155407 E=     -401.8819759607 steps=  559 RMS= 0.86872E-03 Markov E=    -406.3806677     t=   635150.8
Qu     155408 E=     -398.3554521424 steps=  756 RMS= 0.64776E-03 Markov E=    -406.3806677     t=   635153.9
Qu     155409 E=     -394.7971107950 steps=  854 RMS= 0.82099E-03 Markov E=    -406.3806677     t=   635157.4
Qu     155410 E=     -406.3806326097 steps=  748 RMS= 0.57831E-03 Markov E=    -406.3806677     t=   635160.6
Qu     155411 E=     -387.8687430193 steps=  733 RMS= 0.67066E-03 Markov E=    -406.3806326     t=   635163.6
Qu     155412 E=     -397.3468390640 steps=  977 RMS= 0.75031E-03 Markov E=    -406.3806326     t=   635168.0
Qu     155413 E=     -401.8819675878 steps=  543 RMS= 0.84533E-03 Markov E=    -406.3806326     t=   635169.9
Qu     155414 E=     -398.3612265067 steps=  647 RMS= 0.86186E-03 Markov E=    -406.3806326     t=   635172.5
Qu     155415 E=     -406.3806684046 steps=  409 RMS= 0.91035E-03 Markov E=    -406.3806326     t=   635173.8
Qu     155416 E=     -392.6713093129 steps=  541 RMS= 0.92563E-03 Markov E=    -406.3806684     t=   635175.7
Qu     155417 E=     -387.5044823586 steps=  650 RMS= 0.96758E-03 Markov E=    -406.3806684     t=   635178.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155418  did not converge
Qu     155418 E=     -402.4837566904 steps=  987 RMS= 0.16116E-01 Markov E=    -406.3806684     t=   635182.8
Qu     155419 E=     -387.1542131519 steps=  868 RMS= 0.99896E-03 Markov E=    -406.3806684     t=   635186.6
Qu     155420 E=     -391.2915633820 steps=  524 RMS= 0.98344E-03 Markov E=    -406.3806684     t=   635188.5
Qu     155421 E=     -397.4229732083 steps=  726 RMS= 0.99624E-03 Markov E=    -406.3806684     t=   635191.6
Qu     155422 E=     -406.3807023303 steps=  408 RMS= 0.92032E-03 Markov E=    -406.3806684     t=   635192.9
Qu     155423 E=     -395.0202839363 steps=  704 RMS= 0.95278E-03 Markov E=    -406.3807023     t=   635195.8
Qu     155424 E=     -398.3617340002 steps=  713 RMS= 0.78416E-03 Markov E=    -406.3807023     t=   635198.7
WARNING - Quench  155425  did not converge
Qu     155425 E=   407363.6841130629 steps=10000 RMS= 0.43760     Markov E=    -406.3807023     t=   635256.7
Qu     155426 E=     2093.6859217631 steps=  726 RMS= 0.86097E-03 Markov E=    -406.3807023     t=   635259.7
WARNING - Quench  155427  did not converge
Qu     155427 E=   418583.1606815643 steps=10000 RMS= 0.38027E-01 Markov E=    -406.3807023     t=   635316.6
Qu     155428 E=     -406.3807138001 steps=  443 RMS= 0.89452E-03 Markov E=    -406.3807023     t=   635318.1
Qu     155429 E=     -398.3612205292 steps=  628 RMS= 0.90408E-03 Markov E=    -406.3807138     t=   635320.5
Qu     155430 E=     -391.7285305004 steps=  711 RMS= 0.88104E-03 Markov E=    -406.3807138     t=   635323.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155431  did not converge
Qu     155431 E=   418585.7056315873 steps= 6014 RMS= 0.38876E-02 Markov E=    -406.3807138     t=   635357.4
Qu     155432 E=     2975.9207863444 steps=  929 RMS= 0.78850E-03 Markov E=    -406.3807138     t=   635361.6
Qu     155433 E=     -406.3806625278 steps=  377 RMS= 0.95522E-03 Markov E=    -406.3807138     t=   635362.8
Qu     155434 E=     -406.3806941270 steps=  383 RMS= 0.94727E-03 Markov E=    -406.3806625     t=   635363.9
Qu     155435 E=     -406.3807002238 steps=  330 RMS= 0.93697E-03 Markov E=    -406.3806941     t=   635364.9
Qu     155436 E=     -382.3425492124 steps=  655 RMS= 0.74393E-03 Markov E=    -406.3807002     t=   635367.4
Qu     155437 E=     -401.8819720331 steps=  464 RMS= 0.93257E-03 Markov E=    -406.3807002     t=   635369.0
Qu     155438 E=     -393.5207939385 steps=  672 RMS= 0.93971E-03 Markov E=    -406.3807002     t=   635371.7
Qu     155439 E=   147606.5407764862 steps= 4972 RMS= 0.96298E-03 Markov E=    -406.3807002     t=   635399.4
Qu     155440 E=     -393.1441739805 steps=  719 RMS= 0.85138E-03 Markov E=    -406.3807002     t=   635402.4
Qu     155441 E=     -398.3236554240 steps=  989 RMS= 0.72299E-03 Markov E=    -406.3807002     t=   635406.8
Qu     155442 E=     -389.8405446810 steps=  632 RMS= 0.95603E-03 Markov E=    -406.3807002     t=   635409.3
Qu     155443 E=     -394.6444580035 steps=  430 RMS= 0.98841E-03 Markov E=    -406.3807002     t=   635410.7
Qu     155444 E=     -384.4935711971 steps=  824 RMS= 0.87090E-03 Markov E=    -406.3807002     t=   635414.2
Qu     155445 E=     -387.3499513800 steps=  952 RMS= 0.72177E-03 Markov E=    -406.3807002     t=   635418.5
Qu     155446 E=     -387.4221840811 steps=  710 RMS= 0.77345E-03 Markov E=    -406.3807002     t=   635421.4
Qu     155447 E=     -405.7240842386 steps=  674 RMS= 0.86690E-03 Markov E=    -406.3807002     t=   635424.1
Qu     155448 E=     -406.3807014819 steps=  492 RMS= 0.96761E-03 Markov E=    -406.3807002     t=   635425.8
Qu     155449 E=     -394.2202090767 steps=  723 RMS= 0.64030E-03 Markov E=    -406.3807015     t=   635428.7
Qu     155450 E=     -403.8357976435 steps=  366 RMS= 0.97290E-03 Markov E=    -406.3807015     t=   635429.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     155451 E=     -406.3807048156 steps=  630 RMS= 0.98243E-03 Markov E=    -406.3807015     t=   635432.3
Qu     155452 E=     -394.5406408740 steps=  594 RMS= 0.80672E-03 Markov E=    -406.3807048     t=   635434.6
Qu     155453 E=     -391.6056817026 steps=  494 RMS= 0.92286E-03 Markov E=    -406.3807048     t=   635436.2
Qu     155454 E=     -406.3806996182 steps=  356 RMS= 0.87799E-03 Markov E=    -406.3807048     t=   635437.3
Qu     155455 E=     -406.3806953536 steps=  352 RMS= 0.97413E-03 Markov E=    -406.3806996     t=   635438.3
Qu     155456 E=     -406.3806847711 steps=  367 RMS= 0.90697E-03 Markov E=    -406.3806954     t=   635439.4
Qu     155457 E=     -398.3613340608 steps=  510 RMS= 0.98943E-03 Markov E=    -406.3806848     t=   635441.2
Qu     155458 E=     -387.8688669032 steps=  613 RMS= 0.83503E-03 Markov E=    -406.3806848     t=   635443.6
Qu     155459 E=     -405.1153898717 steps=  525 RMS= 0.96753E-03 Markov E=    -406.3806848     t=   635445.5
Qu     155460 E=     -395.5670817566 steps=  569 RMS= 0.73520E-03 Markov E=    -405.1153899     t=   635447.7
Qu     155461 E=     -406.3807109637 steps=  485 RMS= 0.88229E-03 Markov E=    -405.1153899     t=   635449.3
Qu     155462 E=     -401.8819149706 steps=  598 RMS= 0.89265E-03 Markov E=    -406.3807110     t=   635451.6
Qu     155463 E=     -406.3806938056 steps=  344 RMS= 0.93806E-03 Markov E=    -406.3807110     t=   635452.6
Qu     155464 E=     -400.1743996588 steps=  732 RMS= 0.89606E-03 Markov E=    -406.3806938     t=   635455.7
Qu     155465 E=     -364.5862592779 steps=  806 RMS= 0.78139E-03 Markov E=    -406.3806938     t=   635459.1
Qu     155466 E=     -387.7220118458 steps=  824 RMS= 0.76394E-03 Markov E=    -406.3806938     t=   635462.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155467  did not converge
Qu     155467 E=   557941.1026083365 steps= 9699 RMS= 0.57847E-02 Markov E=    -406.3806938     t=   635517.6
Qu     155468 E=     -397.4233719665 steps=  880 RMS= 0.85026E-03 Markov E=    -406.3806938     t=   635521.5
Qu     155469 E=     -406.3807311708 steps=  819 RMS= 0.98708E-03 Markov E=    -406.3806938     t=   635525.1
Qu     155470 E=     -393.6187002270 steps=  731 RMS= 0.84024E-03 Markov E=    -406.3807312     t=   635528.2
Qu     155471 E=     -406.3798458367 steps=  805 RMS= 0.85056E-03 Markov E=    -406.3807312     t=   635531.7
Qu     155472 E=     -389.7691288057 steps=  678 RMS= 0.97373E-03 Markov E=    -406.3798458     t=   635534.4
Qu     155473 E=     -394.5405719076 steps=  809 RMS= 0.90537E-03 Markov E=    -406.3798458     t=   635537.8
Qu     155474 E=     -406.3807313486 steps=  872 RMS= 0.86028E-03 Markov E=    -406.3798458     t=   635541.7
Qu     155475 E=     -393.5208067041 steps=  716 RMS= 0.75668E-03 Markov E=    -406.3807313     t=   635544.7
Qu     155476 E=     -406.3807007035 steps=  347 RMS= 0.96314E-03 Markov E=    -406.3807313     t=   635545.7
Qu     155477 E=     -398.3612887086 steps=  588 RMS= 0.98223E-03 Markov E=    -406.3807007     t=   635547.9
Qu     155478 E=     -398.3613345928 steps=  599 RMS= 0.92994E-03 Markov E=    -406.3807007     t=   635550.3
Qu     155479 E=     -406.3806588042 steps=  360 RMS= 0.82570E-03 Markov E=    -406.3807007     t=   635551.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155480  did not converge
Qu     155480 E=   550040.6693926618 steps= 9263 RMS= 0.75864E-02 Markov E=    -406.3806588     t=   635602.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155481  did not converge
Qu     155481 E=   163507.3160762580 steps=  216 RMS=  141.02     Markov E=    -406.3806588     t=   635603.1
Qu     155482 E=     -387.8632849999 steps=  387 RMS= 0.70357E-03 Markov E=    -406.3806588     t=   635604.3
Qu     155483 E=     -406.3807038307 steps=  372 RMS= 0.91735E-03 Markov E=    -406.3806588     t=   635605.4
Qu     155484 E=     -406.5183763562 steps=  431 RMS= 0.81131E-03 Markov E=    -406.3807038     t=   635606.9
Qu     155485 E=     -398.2087427331 steps=  410 RMS= 0.63947E-03 Markov E=    -406.5183764     t=   635608.2
Qu     155486 E=     -389.1501325045 steps=  607 RMS= 0.89292E-03 Markov E=    -406.5183764     t=   635610.5
Qu     155487 E=     -401.5758029458 steps=  455 RMS= 0.89574E-03 Markov E=    -406.5183764     t=   635612.0
Qu     155488 E=     -392.2064832531 steps=  822 RMS= 0.83858E-03 Markov E=    -406.5183764     t=   635615.5
Qu     155489 E=     -394.2083511759 steps=  684 RMS= 0.99423E-03 Markov E=    -406.5183764     t=   635618.2
Qu     155490 E=     -394.2067002854 steps=  804 RMS= 0.85407E-03 Markov E=    -406.5183764     t=   635621.7
Qu     155491 E=     -398.2922457580 steps=  537 RMS= 0.87146E-03 Markov E=    -406.5183764     t=   635623.7
Qu     155492 E=     -398.2862944740 steps=  752 RMS= 0.57977E-03 Markov E=    -406.5183764     t=   635626.8
Qu     155493 E=     -398.2087375920 steps=  476 RMS= 0.74377E-03 Markov E=    -406.5183764     t=   635628.4
Qu     155494 E=     -400.9286936034 steps=  470 RMS= 0.90979E-03 Markov E=    -406.5183764     t=   635630.0
Qu     155495 E=     -400.4064882699 steps=  402 RMS= 0.94867E-03 Markov E=    -406.5183764     t=   635631.2
Qu     155496 E=     -406.5183289906 steps=  334 RMS= 0.99928E-03 Markov E=    -406.5183764     t=   635632.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155497  did not converge
Qu     155497 E=   407372.6227278439 steps= 6002 RMS= 0.22160E-02 Markov E=    -406.5183290     t=   635666.4
Qu     155498 E=     -406.5183566899 steps=  469 RMS= 0.77837E-03 Markov E=    -406.5183290     t=   635667.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155499  did not converge
Qu     155499 E=   407368.3870630002 steps= 6388 RMS= 0.40152E-02 Markov E=    -406.5183567     t=   635705.0
Qu     155500 E=     -398.3212959774 steps=  609 RMS= 0.93123E-03 Markov E=    -406.5183567     t=   635707.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     155501 E=     -406.5183430358 steps=  370 RMS= 0.84456E-03 Markov E=    -406.5183567     t=   635708.5
Qu     155502 E=     -389.8722560371 steps= 1240 RMS= 0.97837E-03 Markov E=    -406.5183430     t=   635714.2
Qu     155503 E=     -403.3850494974 steps=  502 RMS= 0.88085E-03 Markov E=    -406.5183430     t=   635716.0
Qu     155504 E=     -379.4723773173 steps= 1069 RMS= 0.72565E-03 Markov E=    -406.5183430     t=   635720.8
Qu     155505 E=     -394.2659328805 steps=  612 RMS= 0.58691E-03 Markov E=    -406.5183430     t=   635723.1
Qu     155506 E=     -398.2916693942 steps=  511 RMS= 0.99740E-03 Markov E=    -406.5183430     t=   635724.9
Qu     155507 E=     -378.2536754114 steps=  785 RMS= 0.88256E-03 Markov E=    -406.5183430     t=   635728.2
Qu     155508 E=     -397.9646898166 steps=  382 RMS= 0.93946E-03 Markov E=    -406.5183430     t=   635729.3
Qu     155509 E=     -400.9286523309 steps=  403 RMS= 0.95603E-03 Markov E=    -406.5183430     t=   635730.6
Qu     155510 E=     -400.9286885237 steps=  465 RMS= 0.94036E-03 Markov E=    -406.5183430     t=   635732.1
Qu     155511 E=     -406.5183579472 steps=  410 RMS= 0.86869E-03 Markov E=    -406.5183430     t=   635733.4
Qu     155512 E=     -400.9286881413 steps=  584 RMS= 0.80958E-03 Markov E=    -406.5183579     t=   635735.5
Qu     155513 E=     -402.7772539899 steps=  450 RMS= 0.88213E-03 Markov E=    -406.5183579     t=   635737.0
Qu     155514 E=     -398.2944935499 steps=  716 RMS= 0.88397E-03 Markov E=    -406.5183579     t=   635739.8
Qu     155515 E=     -406.5183327491 steps=  368 RMS= 0.77897E-03 Markov E=    -406.5183579     t=   635740.9
Qu     155516 E=     -393.8697275509 steps=  703 RMS= 0.97882E-03 Markov E=    -406.5183327     t=   635743.7
Qu     155517 E=     -399.0359948612 steps=  543 RMS= 0.76000E-03 Markov E=    -406.5183327     t=   635745.7
Qu     155518 E=     -406.5183564707 steps=  414 RMS= 0.93371E-03 Markov E=    -406.5183327     t=   635747.0
Qu     155519 E=     -398.2087269553 steps=  453 RMS= 0.88566E-03 Markov E=    -406.5183565     t=   635748.4
Qu     155520 E=     -398.2991602072 steps=  709 RMS= 0.80421E-03 Markov E=    -406.5183565     t=   635751.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155521  did not converge
Qu     155521 E=   407376.8724384049 steps= 6104 RMS= 0.27978E-02 Markov E=    -406.5183565     t=   635784.7
Qu     155522 E=     -389.7343986507 steps= 1187 RMS= 0.73420E-03 Markov E=    -406.5183565     t=   635790.0
Qu     155523 E=     -398.2918590357 steps=  675 RMS= 0.91053E-03 Markov E=    -406.5183565     t=   635792.7
Qu     155524 E=     -398.2919120545 steps=  474 RMS= 0.85560E-03 Markov E=    -406.5183565     t=   635794.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155525  did not converge
Qu     155525 E=     -394.6867431033 steps=  996 RMS= 0.43873E-02 Markov E=    -406.5183565     t=   635798.8
Qu     155526 E=     -392.4461418272 steps=  805 RMS= 0.94265E-03 Markov E=    -406.5183565     t=   635802.1
Qu     155527 E=     -390.2479091279 steps=  521 RMS= 0.89273E-03 Markov E=    -406.5183565     t=   635803.9
Qu     155528 E=     -398.2918718847 steps=  493 RMS= 0.89776E-03 Markov E=    -406.5183565     t=   635805.6
Qu     155529 E=     -398.2919944454 steps=  651 RMS= 0.91265E-03 Markov E=    -406.5183565     t=   635808.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155530  did not converge
Qu     155530 E=   407367.5959419122 steps= 5690 RMS= 0.43508E-02 Markov E=    -406.5183565     t=   635839.2
Qu     155531 E=     -391.7459471045 steps=  778 RMS= 0.67480E-03 Markov E=    -406.5183565     t=   635842.4
Qu     155532 E=     -393.7116168729 steps=  644 RMS= 0.86586E-03 Markov E=    -406.5183565     t=   635844.9
Qu     155533 E=     -394.1987924354 steps=  592 RMS= 0.83563E-03 Markov E=    -406.5183565     t=   635847.1
Qu     155534 E=     -406.5183666358 steps=  377 RMS= 0.98550E-03 Markov E=    -406.5183565     t=   635848.2
Qu     155535 E=     -398.8437442272 steps=  612 RMS= 0.97313E-03 Markov E=    -406.5183666     t=   635850.5
Qu     155536 E=     -394.1988049397 steps=  623 RMS= 0.97183E-03 Markov E=    -406.5183666     t=   635852.9
Qu     155537 E=     -398.2376727019 steps=  923 RMS= 0.94548E-03 Markov E=    -406.5183666     t=   635856.8
Qu     155538 E=     -397.1648212086 steps=  730 RMS= 0.98299E-03 Markov E=    -406.5183666     t=   635859.7
Qu     155539 E=     -398.2087314553 steps=  349 RMS= 0.99834E-03 Markov E=    -406.5183666     t=   635860.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155540  did not converge
Qu     155540 E=   407371.4134420676 steps= 6250 RMS= 0.10027E-01 Markov E=    -406.5183666     t=   635895.1
Qu     155541 E=     -400.9286676243 steps=  382 RMS= 0.94405E-03 Markov E=    -406.5183666     t=   635896.3
Qu     155542 E=     -400.9286603967 steps=  537 RMS= 0.99498E-03 Markov E=    -406.5183666     t=   635898.2
Qu     155543 E=     -391.4287386426 steps=  528 RMS= 0.98900E-03 Markov E=    -406.5183666     t=   635900.1
Qu     155544 E=     -390.0975160645 steps=  841 RMS= 0.92064E-03 Markov E=    -406.5183666     t=   635903.6
Qu     155545 E=     -383.5577392023 steps= 1076 RMS= 0.72698E-03 Markov E=    -406.5183666     t=   635908.1
Qu     155546 E=     -398.2919132699 steps=  420 RMS= 0.78874E-03 Markov E=    -406.5183666     t=   635909.4
Qu     155547 E=     -389.7338320161 steps=  809 RMS= 0.65339E-03 Markov E=    -406.5183666     t=   635912.9
Qu     155548 E=     -392.6043423783 steps=  949 RMS= 0.71717E-03 Markov E=    -406.5183666     t=   635917.0
Qu     155549 E=     -403.7520492704 steps=  418 RMS= 0.98920E-03 Markov E=    -406.5183666     t=   635918.3
Qu     155550 E=     -402.9003035514 steps=  738 RMS= 0.62630E-03 Markov E=    -406.5183666     t=   635921.4
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     155551 E=     -374.1378555964 steps=  565 RMS= 0.82054E-03 Markov E=    -406.5183666     t=   635923.5
Qu     155552 E=     -393.4499542192 steps=  455 RMS= 0.95734E-03 Markov E=    -406.5183666     t=   635925.0
Qu     155553 E=     -398.3002286613 steps=  711 RMS= 0.61824E-03 Markov E=    -406.5183666     t=   635927.8
Qu     155554 E=     -406.5183442339 steps=  347 RMS= 0.84918E-03 Markov E=    -406.5183666     t=   635928.8
Qu     155555 E=     -385.4331769064 steps=  732 RMS= 0.90849E-03 Markov E=    -406.5183442     t=   635931.8
Qu     155556 E=     -398.2919458346 steps=  456 RMS= 0.89529E-03 Markov E=    -406.5183442     t=   635933.2
Qu     155557 E=     -406.5182558156 steps=  414 RMS= 0.89512E-03 Markov E=    -406.5183442     t=   635934.5
Qu     155558 E=     -398.2086954219 steps=  345 RMS= 0.91125E-03 Markov E=    -406.5182558     t=   635935.5
Qu     155559 E=     2924.7068220042 steps=  789 RMS= 0.97079E-03 Markov E=    -406.5182558     t=   635938.8
Qu     155560 E=     -406.5183338675 steps=  374 RMS= 0.98084E-03 Markov E=    -406.5182558     t=   635939.9
Qu     155561 E=     -406.5182546793 steps=  383 RMS= 0.97048E-03 Markov E=    -406.5183339     t=   635941.0
Qu     155562 E=     -400.9286732835 steps=  466 RMS= 0.88833E-03 Markov E=    -406.5182547     t=   635942.5
Qu     155563 E=     -398.2086061358 steps=  630 RMS= 0.87158E-03 Markov E=    -406.5182547     t=   635945.0
Qu     155564 E=   147607.3463957652 steps= 4386 RMS= 0.91682E-03 Markov E=    -406.5182547     t=   635968.7
Qu     155565 E=     -402.7772585634 steps=  488 RMS= 0.83107E-03 Markov E=    -406.5182547     t=   635970.3
Qu     155566 E=     -400.9286916706 steps=  458 RMS= 0.97328E-03 Markov E=    -406.5182547     t=   635971.8
Qu     155567 E=     -406.5183217871 steps=  587 RMS= 0.96765E-03 Markov E=    -406.5182547     t=   635974.0
Qu     155568 E=     -400.9286928841 steps=  527 RMS= 0.99350E-03 Markov E=    -406.5183218     t=   635975.9
Qu     155569 E=     -406.3806800477 steps=  665 RMS= 0.89127E-03 Markov E=    -406.5183218     t=   635978.5
Qu     155570 E=     -398.2917969040 steps=  491 RMS= 0.90263E-03 Markov E=    -406.5183218     t=   635980.1
Qu     155571 E=     -395.8617578271 steps=  476 RMS= 0.96938E-03 Markov E=    -406.5183218     t=   635981.7
Qu     155572 E=     -391.0628668068 steps=  596 RMS= 0.82217E-03 Markov E=    -406.5183218     t=   635983.9
Qu     155573 E=     -382.1173354524 steps=  882 RMS= 0.77303E-03 Markov E=    -406.5183218     t=   635987.6
Qu     155574 E=     -399.6932697515 steps=  852 RMS= 0.90350E-03 Markov E=    -406.5183218     t=   635991.3
Qu     155575 E=     -400.9286942799 steps=  565 RMS= 0.76560E-03 Markov E=    -406.5183218     t=   635993.4
Qu     155576 E=     -406.5183655339 steps=  459 RMS= 0.65136E-03 Markov E=    -406.5183218     t=   635994.9
Qu     155577 E=     -382.1726180154 steps=  823 RMS= 0.75304E-03 Markov E=    -406.5183655     t=   635998.4
WARNING - Quench  155578  did not converge
Qu     155578 E=   407372.1311564246 steps=10000 RMS=  1.2919     Markov E=    -406.5183655     t=   636053.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155579  did not converge
Qu     155579 E=   557938.8339225439 steps= 7329 RMS= 0.57011E-01 Markov E=    -406.5183655     t=   636093.0
Qu     155580 E=     -385.3481321610 steps=  888 RMS= 0.84477E-03 Markov E=    -406.5183655     t=   636096.8
Qu     155581 E=     -391.5539395383 steps=  910 RMS= 0.53754E-03 Markov E=    -406.5183655     t=   636100.7
Qu     155582 E=     -400.9260710558 steps=  473 RMS= 0.97004E-03 Markov E=    -406.5183655     t=   636102.3
Qu     155583 E=     -379.9566279620 steps=  733 RMS= 0.84945E-03 Markov E=    -406.5183655     t=   636105.2
WARNING - Quench  155584  did not converge
Qu     155584 E=  1068804.2695414940 steps=10000 RMS= 0.60475     Markov E=    -406.5183655     t=   636159.9
Qu     155585 E=     -398.2081418729 steps=  657 RMS= 0.88060E-03 Markov E=    -406.5183655     t=   636162.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155586  did not converge
Qu     155586 E=     -394.3411749899 steps=  994 RMS= 0.19822E-01 Markov E=    -406.5183655     t=   636167.1
Qu     155587 E=     -389.0916691872 steps=  816 RMS= 0.71000E-03 Markov E=    -406.5183655     t=   636170.5
Qu     155588 E=     -384.2917191519 steps=  657 RMS= 0.69604E-03 Markov E=    -406.5183655     t=   636173.1
Qu     155589 E=     -398.2087268381 steps=  633 RMS= 0.94295E-03 Markov E=    -406.5183655     t=   636175.5
Qu     155590 E=     -406.5183718013 steps=  499 RMS= 0.90205E-03 Markov E=    -406.5183655     t=   636177.3
Qu     155591 E=     -400.9287011382 steps=  571 RMS= 0.89500E-03 Markov E=    -406.5183718     t=   636179.4
Qu     155592 E=     -385.1058176409 steps=  841 RMS= 0.96358E-03 Markov E=    -406.5183718     t=   636183.0
Qu     155593 E=     -406.5183452519 steps=  355 RMS= 0.98009E-03 Markov E=    -406.5183718     t=   636184.0
Qu     155594 E=     -398.2980476023 steps=  655 RMS= 0.87934E-03 Markov E=    -406.5183453     t=   636186.5
Qu     155595 E=     -383.3160679759 steps= 1600 RMS= 0.93581E-03 Markov E=    -406.5183453     t=   636194.3
Qu     155596 E=     -399.4569902730 steps=  449 RMS= 0.75705E-03 Markov E=    -406.5183453     t=   636195.7
Qu     155597 E=     -406.5183623429 steps=  379 RMS= 0.89007E-03 Markov E=    -406.5183453     t=   636196.9
Qu     155598 E=     -406.5183521918 steps=  326 RMS= 0.80062E-03 Markov E=    -406.5183623     t=   636197.8
Qu     155599 E=     -406.5183749632 steps=  538 RMS= 0.59607E-03 Markov E=    -406.5183522     t=   636199.6
Qu     155600 E=     -398.2918416329 steps=  628 RMS= 0.84894E-03 Markov E=    -406.5183750     t=   636202.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     155601 E=     -402.7772651314 steps=  453 RMS= 0.92108E-03 Markov E=    -406.5183750     t=   636203.6
Qu     155602 E=     -388.7068621886 steps=  710 RMS= 0.90424E-03 Markov E=    -406.5183750     t=   636206.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155603  did not converge
Qu     155603 E=     -371.8634592307 steps=  996 RMS= 0.21547E-01 Markov E=    -406.5183750     t=   636211.1
Qu     155604 E=     -406.5183491293 steps=  440 RMS= 0.96694E-03 Markov E=    -406.5183750     t=   636212.5
Qu     155605 E=     -395.3627485982 steps=  917 RMS= 0.81068E-03 Markov E=    -406.5183491     t=   636216.5
Qu     155606 E=     -398.2975311403 steps=  690 RMS= 0.80362E-03 Markov E=    -406.5183491     t=   636219.2
Qu     155607 E=     -403.7491832021 steps=  421 RMS= 0.96797E-03 Markov E=    -406.5183491     t=   636220.5
Qu     155608 E=     -403.7520373436 steps=  374 RMS= 0.93698E-03 Markov E=    -406.5183491     t=   636221.7
Qu     155609 E=     -383.6236706466 steps=  490 RMS= 0.95054E-03 Markov E=    -406.5183491     t=   636223.3
Qu     155610 E=     -392.5296528555 steps=  776 RMS= 0.61689E-03 Markov E=    -406.5183491     t=   636226.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155611  did not converge
Qu     155611 E=  1014866.6571166820 steps= 9310 RMS= 0.76826E-02 Markov E=    -406.5183491     t=   636278.0
Qu     155612 E=     -391.0732278771 steps=  475 RMS= 0.97208E-03 Markov E=    -406.5183491     t=   636279.6
Qu     155613 E=     -393.9990270845 steps=  502 RMS= 0.93404E-03 Markov E=    -406.5183491     t=   636281.3
Qu     155614 E=     -394.3377246189 steps=  848 RMS= 0.86483E-03 Markov E=    -406.5183491     t=   636284.9
Qu     155615 E=     -406.5183415780 steps=  385 RMS= 0.82585E-03 Markov E=    -406.5183491     t=   636286.1
Qu     155616 E=     -398.0001473232 steps= 1181 RMS= 0.79307E-03 Markov E=    -406.5183416     t=   636291.6
Qu     155617 E=     -400.9286888934 steps=  445 RMS= 0.79949E-03 Markov E=    -406.5183416     t=   636293.1
Qu     155618 E=     -386.7410370011 steps=  741 RMS= 0.92777E-03 Markov E=    -406.5183416     t=   636296.1
Qu     155619 E=     -385.3482366122 steps=  673 RMS= 0.93076E-03 Markov E=    -406.5183416     t=   636298.7
Qu     155620 E=     -400.9286988716 steps=  462 RMS= 0.90027E-03 Markov E=    -406.5183416     t=   636300.3
Qu     155621 E=     -398.2087445723 steps=  355 RMS= 0.60725E-03 Markov E=    -406.5183416     t=   636301.3
Qu     155622 E=     -398.9705525341 steps=  472 RMS= 0.96890E-03 Markov E=    -406.5183416     t=   636302.9
Qu     155623 E=     -398.2919139561 steps=  573 RMS= 0.85382E-03 Markov E=    -406.5183416     t=   636305.0
Qu     155624 E=     -398.2919252272 steps=  431 RMS= 0.84388E-03 Markov E=    -406.5183416     t=   636306.4
Qu     155625 E=     -402.7771783639 steps=  429 RMS= 0.94820E-03 Markov E=    -406.5183416     t=   636307.8
Qu     155626 E=     -392.2962039264 steps=  657 RMS= 0.88662E-03 Markov E=    -406.5183416     t=   636310.4
Qu     155627 E=     -400.9286853463 steps=  511 RMS= 0.98544E-03 Markov E=    -406.5183416     t=   636312.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155628  did not converge
Qu     155628 E=   418585.6638276380 steps= 4620 RMS= 0.92441E-02 Markov E=    -406.5183416     t=   636337.5
Qu     155629 E=     -400.3824310630 steps=  662 RMS= 0.78106E-03 Markov E=    -406.5183416     t=   636340.0
Qu     155630 E=     -402.7772424560 steps=  454 RMS= 0.90887E-03 Markov E=    -406.5183416     t=   636341.5
Qu     155631 E=     -399.2172684526 steps=  493 RMS= 0.86171E-03 Markov E=    -406.5183416     t=   636343.2
Qu     155632 E=     -406.5183558013 steps=  452 RMS= 0.90268E-03 Markov E=    -406.5183416     t=   636344.7
Qu     155633 E=     -406.5183483367 steps=  340 RMS= 0.97703E-03 Markov E=    -406.5183558     t=   636345.7
Qu     155634 E=     -398.2974132020 steps=  644 RMS= 0.90807E-03 Markov E=    -406.5183483     t=   636348.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155635  did not converge
Qu     155635 E=  1740581.1355856760 steps= 8575 RMS= 0.16427E-01 Markov E=    -406.5183483     t=   636395.1
Qu     155636 E=     -406.5183498483 steps=  346 RMS= 0.77767E-03 Markov E=    -406.5183483     t=   636396.1
Qu     155637 E=     -406.5183381295 steps=  411 RMS= 0.93017E-03 Markov E=    -406.5183498     t=   636397.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155638  did not converge
Qu     155638 E=   407370.1186883828 steps= 8382 RMS= 0.16308E-01 Markov E=    -406.5183381     t=   636444.4
Qu     155639 E=     -398.2919117935 steps=  438 RMS= 0.89411E-03 Markov E=    -406.5183381     t=   636445.8
Qu     155640 E=     -394.1988040150 steps=  633 RMS= 0.99513E-03 Markov E=    -406.5183381     t=   636448.2
WARNING - Quench  155641  did not converge
Qu     155641 E=   942168.4513594700 steps=10000 RMS= 0.52382     Markov E=    -406.5183381     t=   636502.8
Qu     155642 E=     -398.2691341689 steps=  870 RMS= 0.89356E-03 Markov E=    -406.5183381     t=   636506.5
Qu     155643 E=     -395.3626994549 steps=  820 RMS= 0.82753E-03 Markov E=    -406.5183381     t=   636509.9
Qu     155644 E=     -398.2086571876 steps=  409 RMS= 0.97878E-03 Markov E=    -406.5183381     t=   636511.2
Qu     155645 E=     -406.5183655374 steps=  468 RMS= 0.97462E-03 Markov E=    -406.5183381     t=   636512.7
Qu     155646 E=     -398.2917072602 steps=  679 RMS= 0.60737E-03 Markov E=    -406.5183655     t=   636515.5
Qu     155647 E=     -406.5183711591 steps=  565 RMS= 0.78705E-03 Markov E=    -406.5183655     t=   636517.5
Qu     155648 E=     -391.2301772789 steps=  584 RMS= 0.68770E-03 Markov E=    -406.5183712     t=   636519.7
Qu     155649 E=     -406.5183568007 steps=  595 RMS= 0.66034E-03 Markov E=    -406.5183712     t=   636522.0
Qu     155650 E=     -398.2086971011 steps=  430 RMS= 0.98643E-03 Markov E=    -406.5183568     t=   636523.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     155651 E=     -395.3595222496 steps=  816 RMS= 0.93748E-03 Markov E=    -406.5183568     t=   636526.8
Qu     155652 E=     -398.2918581917 steps=  497 RMS= 0.94913E-03 Markov E=    -406.5183568     t=   636528.5
Qu     155653 E=     -402.7769458731 steps=  540 RMS= 0.95186E-03 Markov E=    -406.5183568     t=   636530.5
Qu     155654 E=     -394.4132505001 steps=  754 RMS= 0.82974E-03 Markov E=    -406.5183568     t=   636533.6
Qu     155655 E=     -398.2972422736 steps=  770 RMS= 0.92821E-03 Markov E=    -406.5183568     t=   636536.8
Qu     155656 E=     -400.9286146502 steps=  608 RMS= 0.78792E-03 Markov E=    -406.5183568     t=   636539.1
Qu     155657 E=     -402.7772690149 steps=  499 RMS= 0.80469E-03 Markov E=    -406.5183568     t=   636540.8
Qu     155658 E=     -400.9286683087 steps=  759 RMS= 0.62183E-03 Markov E=    -406.5183568     t=   636544.0
Qu     155659 E=     -402.7771491656 steps=  701 RMS= 0.95230E-03 Markov E=    -406.5183568     t=   636546.8
Qu     155660 E=     -386.8355266166 steps=  887 RMS= 0.95721E-03 Markov E=    -406.5183568     t=   636550.7
Qu     155661 E=     -400.9286895809 steps=  566 RMS= 0.99680E-03 Markov E=    -406.5183568     t=   636552.8
Qu     155662 E=     -394.2083784179 steps=  868 RMS= 0.98071E-03 Markov E=    -406.5183568     t=   636556.5
Qu     155663 E=     -400.6101605732 steps=  384 RMS= 0.90163E-03 Markov E=    -406.5183568     t=   636557.7
Qu     155664 E=     -402.5237077014 steps=  716 RMS= 0.97882E-03 Markov E=    -406.5183568     t=   636560.5
Qu     155665 E=     -406.5183385247 steps=  343 RMS= 0.87073E-03 Markov E=    -406.5183568     t=   636561.5
Qu     155666 E=     -389.8078020454 steps=  872 RMS= 0.96268E-03 Markov E=    -406.5183385     t=   636565.2
Qu     155667 E=     -406.5183640935 steps=  357 RMS= 0.82102E-03 Markov E=    -406.5183385     t=   636566.2
Qu     155668 E=     -387.6131213672 steps=  570 RMS= 0.91766E-03 Markov E=    -406.5183641     t=   636568.3
Qu     155669 E=     -400.9286292097 steps=  433 RMS= 0.95387E-03 Markov E=    -406.5183641     t=   636569.7
Qu     155670 E=     -398.2087137232 steps=  384 RMS= 0.66181E-03 Markov E=    -406.5183641     t=   636570.9
Qu     155671 E=     -398.2917744625 steps=  741 RMS= 0.86908E-03 Markov E=    -406.5183641     t=   636574.0
Qu     155672 E=     -398.2919343859 steps=  501 RMS= 0.81294E-03 Markov E=    -406.5183641     t=   636575.6
Qu     155673 E=     -406.5183595890 steps=  488 RMS= 0.79332E-03 Markov E=    -406.5183641     t=   636577.3
Qu     155674 E=     -400.9284971472 steps=  453 RMS= 0.86024E-03 Markov E=    -406.5183596     t=   636578.8
Qu     155675 E=     -393.7364578201 steps=  804 RMS= 0.89273E-03 Markov E=    -406.5183596     t=   636582.1
Qu     155676 E=     2943.5471863646 steps=  782 RMS= 0.80418E-03 Markov E=    -406.5183596     t=   636585.3
Qu     155677 E=     -402.7772663358 steps=  501 RMS= 0.85906E-03 Markov E=    -406.5183596     t=   636587.0
Qu     155678 E=     -393.5395427523 steps=  586 RMS= 0.88342E-03 Markov E=    -402.7772663     t=   636589.2
Qu     155679 E=     -398.2919460224 steps=  711 RMS= 0.88248E-03 Markov E=    -402.7772663     t=   636592.0
Qu     155680 E=     -402.7772110618 steps=  467 RMS= 0.96362E-03 Markov E=    -402.7772663     t=   636593.6
Qu     155681 E=     -390.8870132265 steps=  987 RMS= 0.94385E-03 Markov E=    -402.7772111     t=   636597.9
Qu     155682 E=     -392.8554515264 steps=  616 RMS= 0.92678E-03 Markov E=    -402.7772111     t=   636600.3
Qu     155683 E=     -393.9206693704 steps=  586 RMS= 0.96006E-03 Markov E=    -402.7772111     t=   636602.5
Qu     155684 E=     -398.2919544406 steps=  458 RMS= 0.82960E-03 Markov E=    -402.7772111     t=   636604.0
Qu     155685 E=     -398.2993993905 steps=  673 RMS= 0.68997E-03 Markov E=    -402.7772111     t=   636606.6
Qu     155686 E=     -402.7772302519 steps=  392 RMS= 0.99127E-03 Markov E=    -402.7772111     t=   636607.8
Qu     155687 E=     -406.5183620254 steps=  615 RMS= 0.90449E-03 Markov E=    -402.7772303     t=   636610.2
Qu     155688 E=     -398.2919164297 steps=  546 RMS= 0.80747E-03 Markov E=    -406.5183620     t=   636612.2
Qu     155689 E=     -393.0740792084 steps=  992 RMS= 0.77534E-03 Markov E=    -406.5183620     t=   636616.6
Qu     155690 E=     -398.2919269354 steps=  599 RMS= 0.88840E-03 Markov E=    -406.5183620     t=   636618.9
Qu     155691 E=     -406.5183664709 steps=  428 RMS= 0.89628E-03 Markov E=    -406.5183620     t=   636620.2
Qu     155692 E=     -406.5183214152 steps=  362 RMS= 0.98441E-03 Markov E=    -406.5183665     t=   636621.2
Qu     155693 E=     -406.5183269650 steps=  339 RMS= 0.99407E-03 Markov E=    -406.5183214     t=   636622.2
Qu     155694 E=     -400.9286913026 steps=  449 RMS= 0.81813E-03 Markov E=    -406.5183270     t=   636623.6
Qu     155695 E=     -398.2087187975 steps=  346 RMS= 0.95131E-03 Markov E=    -406.5183270     t=   636624.6
Qu     155696 E=     -406.5183488991 steps=  383 RMS= 0.76408E-03 Markov E=    -406.5183270     t=   636625.7
Qu     155697 E=     -399.0983166852 steps=  398 RMS= 0.98580E-03 Markov E=    -406.5183489     t=   636626.9
Qu     155698 E=     -402.7743578010 steps=  527 RMS= 0.92000E-03 Markov E=    -406.5183489     t=   636628.8
Qu     155699 E=     -399.3856694134 steps=  391 RMS= 0.85535E-03 Markov E=    -406.5183489     t=   636630.0
Qu     155700 E=     -406.5183711462 steps=  345 RMS= 0.79978E-03 Markov E=    -406.5183489     t=   636630.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     155701 E=     -398.2974421799 steps=  589 RMS= 0.81810E-03 Markov E=    -406.5183711     t=   636633.2
Qu     155702 E=     -400.9286627302 steps=  499 RMS= 0.95016E-03 Markov E=    -406.5183711     t=   636634.9
Qu     155703 E=     -398.2916459487 steps=  636 RMS= 0.91696E-03 Markov E=    -406.5183711     t=   636637.3
Qu     155704 E=     -396.9795841014 steps=  388 RMS= 0.94973E-03 Markov E=    -406.5183711     t=   636638.5
Qu     155705 E=     -402.7772221938 steps=  383 RMS= 0.98689E-03 Markov E=    -406.5183711     t=   636639.6
Qu     155706 E=     -392.5588315888 steps=  860 RMS= 0.79969E-03 Markov E=    -406.5183711     t=   636643.1
Qu     155707 E=     -400.9286694952 steps=  464 RMS= 0.93775E-03 Markov E=    -406.5183711     t=   636644.6
WARNING - Quench  155708  did not converge
Qu     155708 E=   968941.1589006953 steps=10000 RMS=  1.5548     Markov E=    -406.5183711     t=   636700.1
Qu     155709 E=     -394.9591862619 steps=  626 RMS= 0.96856E-03 Markov E=    -406.5183711     t=   636702.5
Qu     155710 E=     -400.9286822783 steps=  347 RMS= 0.89936E-03 Markov E=    -406.5183711     t=   636703.5
Qu     155711 E=     -400.9286804902 steps=  462 RMS= 0.95625E-03 Markov E=    -406.5183711     t=   636705.0
Qu     155712 E=     -398.2919241266 steps=  501 RMS= 0.96613E-03 Markov E=    -406.5183711     t=   636706.7
Qu     155713 E=     -382.6075828356 steps=  763 RMS= 0.98751E-03 Markov E=    -406.5183711     t=   636709.9
Qu     155714 E=     -398.2919078159 steps=  503 RMS= 0.83634E-03 Markov E=    -406.5183711     t=   636711.7
Qu     155715 E=     -398.2918577294 steps=  477 RMS= 0.92301E-03 Markov E=    -406.5183711     t=   636713.3
Qu     155716 E=     -398.2919282953 steps=  522 RMS= 0.91329E-03 Markov E=    -406.5183711     t=   636715.2
Qu     155717 E=     -406.5183656373 steps=  443 RMS= 0.79334E-03 Markov E=    -406.5183711     t=   636716.6
Qu     155718 E=     -406.5183618058 steps=  373 RMS= 0.83755E-03 Markov E=    -406.5183656     t=   636717.7
Qu     155719 E=     -406.5183673750 steps=  381 RMS= 0.86965E-03 Markov E=    -406.5183618     t=   636718.8
Qu     155720 E=     -386.1272008960 steps=  652 RMS= 0.64619E-03 Markov E=    -406.5183674     t=   636721.4
Qu     155721 E=     -406.5183634140 steps=  340 RMS= 0.91689E-03 Markov E=    -406.5183674     t=   636722.3
Qu     155722 E=     -398.2976465999 steps=  682 RMS= 0.91999E-03 Markov E=    -406.5183634     t=   636725.0
Qu     155723 E=     -406.5183639472 steps=  397 RMS= 0.82532E-03 Markov E=    -406.5183634     t=   636726.2
Qu     155724 E=     -406.5183209575 steps=  334 RMS= 0.77499E-03 Markov E=    -406.5183639     t=   636727.1
Qu     155725 E=     -398.2087477173 steps=  439 RMS= 0.59412E-03 Markov E=    -406.5183210     t=   636728.5
Qu     155726 E=     -400.9286915652 steps=  437 RMS= 0.94298E-03 Markov E=    -406.5183210     t=   636729.9
Qu     155727 E=     -398.2974952704 steps=  624 RMS= 0.96873E-03 Markov E=    -400.9286916     t=   636732.2
Qu     155728 E=     -402.3335230977 steps=  479 RMS= 0.87056E-03 Markov E=    -400.9286916     t=   636733.8
Qu     155729 E=     -402.3335035329 steps=  572 RMS= 0.95707E-03 Markov E=    -402.3335231     t=   636736.0
Qu     155730 E=     -398.2919397230 steps=  767 RMS= 0.66654E-03 Markov E=    -402.3335035     t=   636739.1
Qu     155731 E=     -406.5183295092 steps=  656 RMS= 0.95920E-03 Markov E=    -402.3335035     t=   636741.7
Qu     155732 E=     -398.2919165938 steps=  628 RMS= 0.91396E-03 Markov E=    -406.5183295     t=   636744.1
Qu     155733 E=     -406.5183550181 steps=  459 RMS= 0.84668E-03 Markov E=    -406.5183295     t=   636745.6
Qu     155734 E=     -406.5183683989 steps=  425 RMS= 0.91597E-03 Markov E=    -406.5183550     t=   636746.9
Qu     155735 E=     -398.2974400818 steps=  547 RMS= 0.91622E-03 Markov E=    -406.5183684     t=   636748.9
Qu     155736 E=     -402.7772370455 steps=  448 RMS= 0.93438E-03 Markov E=    -406.5183684     t=   636750.4
Qu     155737 E=     -402.5916395514 steps=  441 RMS= 0.79961E-03 Markov E=    -406.5183684     t=   636751.8
Qu     155738 E=     -406.5183436263 steps=  354 RMS= 0.94012E-03 Markov E=    -406.5183684     t=   636752.9
Qu     155739 E=     -398.2087326960 steps=  443 RMS= 0.94820E-03 Markov E=    -406.5183436     t=   636754.3
Qu     155740 E=     -406.5183548749 steps=  433 RMS= 0.88881E-03 Markov E=    -406.5183436     t=   636755.7
Qu     155741 E=     -402.9001580646 steps=  672 RMS= 0.85656E-03 Markov E=    -406.5183549     t=   636758.4
Qu     155742 E=     -402.7771996606 steps=  388 RMS= 0.98176E-03 Markov E=    -406.5183549     t=   636759.6
Qu     155743 E=     -406.5183716736 steps=  491 RMS= 0.78017E-03 Markov E=    -406.5183549     t=   636761.2
Qu     155744 E=     -394.1986696344 steps=  608 RMS= 0.89168E-03 Markov E=    -406.5183717     t=   636763.5
Qu     155745 E=     -394.1988324979 steps=  575 RMS= 0.96303E-03 Markov E=    -406.5183717     t=   636765.7
Qu     155746 E=     -397.1525029733 steps=  477 RMS= 0.82687E-03 Markov E=    -406.5183717     t=   636767.3
Qu     155747 E=     -400.9286949540 steps=  433 RMS= 0.83655E-03 Markov E=    -406.5183717     t=   636768.7
Qu     155748 E=     -406.5183682369 steps=  445 RMS= 0.91298E-03 Markov E=    -406.5183717     t=   636770.1
Qu     155749 E=     -393.5663370281 steps=  463 RMS= 0.97861E-03 Markov E=    -406.5183682     t=   636771.6
Qu     155750 E=     -393.4555908867 steps=  485 RMS= 0.96611E-03 Markov E=    -406.5183682     t=   636773.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     155751 E=     -406.5183581458 steps=  409 RMS= 0.92147E-03 Markov E=    -406.5183682     t=   636774.6
Qu     155752 E=     -394.1984978731 steps=  587 RMS= 0.88327E-03 Markov E=    -406.5183581     t=   636776.7
Qu     155753 E=     -400.7618694355 steps=  519 RMS= 0.82931E-03 Markov E=    -406.5183581     t=   636778.6
Qu     155754 E=     -402.7772419777 steps=  402 RMS= 0.86879E-03 Markov E=    -406.5183581     t=   636779.8
Qu     155755 E=     -398.2929062293 steps=  784 RMS= 0.68105E-03 Markov E=    -406.5183581     t=   636783.0
Qu     155756 E=     -394.2412102789 steps=  740 RMS= 0.53960E-03 Markov E=    -406.5183581     t=   636786.0
Qu     155757 E=     -406.5183344588 steps=  382 RMS= 0.79045E-03 Markov E=    -406.5183581     t=   636787.1
Qu     155758 E=     -398.2924689573 steps=  558 RMS= 0.96936E-03 Markov E=    -406.5183345     t=   636789.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155759  did not converge
Qu     155759 E=     -383.0918983992 steps=  993 RMS= 0.17068E-01 Markov E=    -406.5183345     t=   636793.4
Qu     155760 E=     -400.9286755479 steps=  482 RMS= 0.93475E-03 Markov E=    -406.5183345     t=   636795.1
Qu     155761 E=     -406.5183212732 steps=  408 RMS= 0.78030E-03 Markov E=    -406.5183345     t=   636796.3
Qu     155762 E=     -406.5141432355 steps=  516 RMS= 0.92522E-03 Markov E=    -406.5183213     t=   636798.2
Qu     155763 E=     -395.9512734665 steps=  439 RMS= 0.99257E-03 Markov E=    -406.5141432     t=   636799.6
WARNING - Quench  155764  did not converge
Qu     155764 E=  1644855.0291331710 steps=10000 RMS=  1.2688     Markov E=    -406.5141432     t=   636856.0
Qu     155765 E=     -388.1082318944 steps=  625 RMS= 0.92697E-03 Markov E=    -406.5141432     t=   636858.4
Qu     155766 E=     -398.1895545738 steps=  745 RMS= 0.98210E-03 Markov E=    -406.5141432     t=   636861.3
Qu     155767 E=     -400.9286651732 steps=  391 RMS= 0.99432E-03 Markov E=    -406.5141432     t=   636862.5
Qu     155768 E=     -398.2987035987 steps=  756 RMS= 0.92712E-03 Markov E=    -406.5141432     t=   636865.5
Qu     155769 E=     -394.2150733004 steps=  957 RMS= 0.94353E-03 Markov E=    -406.5141432     t=   636869.6
Qu     155770 E=     -406.5183595519 steps=  453 RMS= 0.98186E-03 Markov E=    -406.5141432     t=   636871.0
Qu     155771 E=     -394.2085142894 steps=  782 RMS= 0.84372E-03 Markov E=    -406.5183596     t=   636874.2
Qu     155772 E=     -398.2918541819 steps=  681 RMS= 0.84107E-03 Markov E=    -406.5183596     t=   636876.9
Qu     155773 E=     -394.1987610378 steps=  719 RMS= 0.82040E-03 Markov E=    -406.5183596     t=   636879.8
Qu     155774 E=     -389.7343013782 steps=  502 RMS= 0.87034E-03 Markov E=    -406.5183596     t=   636881.5
Qu     155775 E=     -406.5183362163 steps=  297 RMS= 0.96054E-03 Markov E=    -406.5183596     t=   636882.3
Qu     155776 E=     -400.9286731985 steps=  425 RMS= 0.93039E-03 Markov E=    -406.5183362     t=   636883.7
Qu     155777 E=     -398.2918535728 steps=  510 RMS= 0.86984E-03 Markov E=    -406.5183362     t=   636885.4
Qu     155778 E=     -406.5183087617 steps=  300 RMS= 0.93446E-03 Markov E=    -406.5183362     t=   636886.2
Qu     155779 E=     -400.4894861201 steps=  688 RMS= 0.96985E-03 Markov E=    -406.5183088     t=   636888.5
Qu     155780 E=     -400.9286492662 steps=  525 RMS= 0.96006E-03 Markov E=    -406.5183088     t=   636890.2
Qu     155781 E=     -381.6234271459 steps=  790 RMS= 0.89421E-03 Markov E=    -406.5183088     t=   636893.0
Qu     155782 E=     -398.2918597673 steps=  716 RMS= 0.83785E-03 Markov E=    -406.5183088     t=   636895.4
Qu     155783 E=     -406.5182973232 steps=  560 RMS= 0.99719E-03 Markov E=    -406.5183088     t=   636897.2
Qu     155784 E=     -406.5183586207 steps=  581 RMS= 0.83318E-03 Markov E=    -406.5182973     t=   636899.1
Qu     155785 E=     -406.5183467594 steps=  426 RMS= 0.74512E-03 Markov E=    -406.5183586     t=   636900.3
Qu     155786 E=     -406.5183687439 steps=  408 RMS= 0.60991E-03 Markov E=    -406.5183468     t=   636901.5
Qu     155787 E=     -406.5183411631 steps=  404 RMS= 0.95320E-03 Markov E=    -406.5183687     t=   636902.6
Qu     155788 E=     -396.1468554125 steps=  548 RMS= 0.98177E-03 Markov E=    -406.5183412     t=   636904.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155789  did not converge
Qu     155789 E=   407370.6507144085 steps= 7447 RMS= 0.44511E-02 Markov E=    -406.5183412     t=   636938.2
Qu     155790 E=     -406.5183699906 steps=  349 RMS= 0.81020E-03 Markov E=    -406.5183412     t=   636939.1
Qu     155791 E=     -385.0396286449 steps= 1071 RMS= 0.93880E-03 Markov E=    -406.5183700     t=   636943.2
Qu     155792 E=     -403.7520517958 steps=  506 RMS= 0.95948E-03 Markov E=    -406.5183700     t=   636944.7
Qu     155793 E=     -399.4332469355 steps=  771 RMS= 0.76499E-03 Markov E=    -403.7520518     t=   636947.4
Qu     155794 E=     -391.5745399375 steps=  536 RMS= 0.93770E-03 Markov E=    -403.7520518     t=   636949.1
Qu     155795 E=     -399.4333867019 steps=  501 RMS= 0.72477E-03 Markov E=    -403.7520518     t=   636950.7
Qu     155796 E=     -399.2172677017 steps=  481 RMS= 0.88937E-03 Markov E=    -403.7520518     t=   636952.1
Qu     155797 E=     -385.9685200374 steps=  499 RMS= 0.92584E-03 Markov E=    -403.7520518     t=   636953.6
Qu     155798 E=     -400.7420568780 steps=  385 RMS= 0.95597E-03 Markov E=    -403.7520518     t=   636954.6
Qu     155799 E=     -399.4333729368 steps=  590 RMS= 0.98653E-03 Markov E=    -403.7520518     t=   636956.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155800  did not converge
Qu     155800 E=  1740581.6743044470 steps= 8923 RMS= 0.63438E-01 Markov E=    -403.7520518     t=   636996.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     155801 E=     -393.7407668073 steps=  802 RMS= 0.79119E-03 Markov E=    -403.7520518     t=   636999.3
Qu     155802 E=     -403.7520555821 steps=  409 RMS= 0.80332E-03 Markov E=    -403.7520518     t=   637000.4
Qu     155803 E=     -392.4894826544 steps=  525 RMS= 0.98933E-03 Markov E=    -403.7520556     t=   637002.1
Qu     155804 E=     -403.7520604208 steps=  443 RMS= 0.95991E-03 Markov E=    -403.7520556     t=   637003.3
Qu     155805 E=     -405.6399784613 steps=  565 RMS= 0.94387E-03 Markov E=    -403.7520604     t=   637005.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155806  did not converge
Qu     155806 E=     -393.1178478485 steps=  987 RMS= 0.35273E-01 Markov E=    -405.6399785     t=   637008.9
Qu     155807 E=     -405.6144179329 steps=  374 RMS= 0.67711E-03 Markov E=    -405.6399785     t=   637009.9
Qu     155808 E=     -405.6143677534 steps=  417 RMS= 0.99939E-03 Markov E=    -405.6144179     t=   637011.1
Qu     155809 E=     -405.6144073056 steps=  576 RMS= 0.95879E-03 Markov E=    -405.6143678     t=   637013.0
Qu     155810 E=     -405.6143824078 steps=  395 RMS= 0.97063E-03 Markov E=    -405.6144073     t=   637014.0
Qu     155811 E=     -405.6143921103 steps=  400 RMS= 0.80463E-03 Markov E=    -405.6143824     t=   637015.2
Qu     155812 E=     -405.6143969813 steps=  363 RMS= 0.81013E-03 Markov E=    -405.6143921     t=   637016.1
Qu     155813 E=     -393.1263323828 steps=  540 RMS= 0.82766E-03 Markov E=    -405.6143970     t=   637017.8
Qu     155814 E=     -405.6144173882 steps=  385 RMS= 0.72487E-03 Markov E=    -405.6143970     t=   637018.9
Qu     155815 E=     -405.6144092524 steps=  459 RMS= 0.98406E-03 Markov E=    -405.6144174     t=   637020.3
Qu     155816 E=     -405.6143990015 steps=  513 RMS= 0.95250E-03 Markov E=    -405.6144093     t=   637021.9
Qu     155817 E=     -405.9749044388 steps=  769 RMS= 0.87623E-03 Markov E=    -405.6143990     t=   637024.5
Qu     155818 E=     -400.1165185970 steps=  466 RMS= 0.98323E-03 Markov E=    -405.9749044     t=   637025.9
Qu     155819 E=     -397.5706390859 steps=  658 RMS= 0.88503E-03 Markov E=    -405.9749044     t=   637028.1
Qu     155820 E=     -401.2768493536 steps=  421 RMS= 0.86689E-03 Markov E=    -405.9749044     t=   637029.3
Qu     155821 E=     -387.4371909933 steps=  651 RMS= 0.68027E-03 Markov E=    -405.9749044     t=   637031.4
Qu     155822 E=     -400.5833485775 steps=  434 RMS= 0.94274E-03 Markov E=    -405.9749044     t=   637032.7
Qu     155823 E=     -390.3382807276 steps=  566 RMS= 0.84681E-03 Markov E=    -405.9749044     t=   637034.5
WARNING - Quench  155824  did not converge
Qu     155824 E=  1644852.6205370260 steps=10000 RMS= 0.27139     Markov E=    -405.9749044     t=   637079.5
Qu     155825 E=     -405.6144183659 steps=  487 RMS= 0.88859E-03 Markov E=    -405.9749044     t=   637081.0
Qu     155826 E=     -409.5888755437 steps=  582 RMS= 0.98362E-03 Markov E=    -405.6144184     t=   637082.9
Qu     155827 E=     -405.6144016968 steps=  441 RMS= 0.94630E-03 Markov E=    -409.5888755     t=   637084.2
Qu     155828 E=     -409.5888629172 steps=  326 RMS= 0.97008E-03 Markov E=    -409.5888755     t=   637085.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155829  did not converge
Qu     155829 E=   161538.7351098988 steps= 4153 RMS= 0.27796E-02 Markov E=    -409.5888629     t=   637103.9
Qu     155830 E=     -409.5888748505 steps=  389 RMS= 0.86481E-03 Markov E=    -409.5888629     t=   637104.9
Qu     155831 E=     -397.9774150560 steps=  389 RMS= 0.75656E-03 Markov E=    -409.5888749     t=   637106.0
Qu     155832 E=     -405.6144096404 steps=  452 RMS= 0.79231E-03 Markov E=    -409.5888749     t=   637107.3
Qu     155833 E=     -401.4225895372 steps=  487 RMS= 0.85257E-03 Markov E=    -409.5888749     t=   637108.8
Qu     155834 E=     -409.5888631405 steps=  308 RMS= 0.91640E-03 Markov E=    -409.5888749     t=   637109.6
Qu     155835 E=     -403.3903140989 steps=  595 RMS= 0.92001E-03 Markov E=    -409.5888631     t=   637111.6
Qu     155836 E=     -405.6144160701 steps=  450 RMS= 0.83119E-03 Markov E=    -409.5888631     t=   637112.9
Qu     155837 E=     -409.5888483183 steps=  332 RMS= 0.95279E-03 Markov E=    -409.5888631     t=   637113.7
Qu     155838 E=     -402.8551496326 steps=  396 RMS= 0.92960E-03 Markov E=    -409.5888483     t=   637114.8
Qu     155839 E=     -405.4839017683 steps=  684 RMS= 0.95785E-03 Markov E=    -409.5888483     t=   637117.1
Qu     155840 E=     -410.1900164268 steps=  432 RMS= 0.86282E-03 Markov E=    -409.5888483     t=   637118.4
Qu     155841 E=     -397.8456564461 steps=  446 RMS= 0.89338E-03 Markov E=    -410.1900164     t=   637119.6
Qu     155842 E=     -410.1899818888 steps=  341 RMS= 0.99262E-03 Markov E=    -410.1900164     t=   637120.5
Qu     155843 E=     -405.2714796461 steps=  375 RMS= 0.98629E-03 Markov E=    -410.1899819     t=   637121.6
Qu     155844 E=     -397.8456531381 steps=  397 RMS= 0.83588E-03 Markov E=    -410.1899819     t=   637122.7
Qu     155845 E=     -397.8456483903 steps=  405 RMS= 0.91216E-03 Markov E=    -410.1899819     t=   637123.8
Qu     155846 E=     -399.5250527963 steps=  392 RMS= 0.98637E-03 Markov E=    -410.1899819     t=   637124.8
Qu     155847 E=     -405.2714673342 steps=  521 RMS= 0.87244E-03 Markov E=    -410.1899819     t=   637126.5
Qu     155848 E=     -410.1900184845 steps=  424 RMS= 0.94345E-03 Markov E=    -410.1899819     t=   637127.7
Qu     155849 E=     -405.2714880483 steps=  359 RMS= 0.89519E-03 Markov E=    -410.1900185     t=   637128.7
Qu     155850 E=     -410.1900174417 steps=  387 RMS= 0.75180E-03 Markov E=    -410.1900185     t=   637129.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     155851 E=     -410.1900155010 steps=  374 RMS= 0.94572E-03 Markov E=    -410.1900174     t=   637130.7
Qu     155852 E=     -410.2121676403 steps=  876 RMS= 0.74074E-03 Markov E=    -410.1900155     t=   637133.8
Qu     155853 E=     2121.5204574787 steps=  699 RMS= 0.98316E-03 Markov E=    -410.2121676     t=   637136.3
Qu     155854 E=     -410.1899955702 steps=  310 RMS= 0.90786E-03 Markov E=    -410.2121676     t=   637137.1
Qu     155855 E=     -405.2714989112 steps=  415 RMS= 0.97552E-03 Markov E=    -410.1899956     t=   637138.2
Qu     155856 E=     -410.1900197700 steps=  361 RMS= 0.98431E-03 Markov E=    -410.1899956     t=   637139.2
Qu     155857 E=     -410.1900016285 steps=  344 RMS= 0.96962E-03 Markov E=    -410.1900198     t=   637140.1
Qu     155858 E=     -410.1900203060 steps=  311 RMS= 0.91844E-03 Markov E=    -410.1900016     t=   637140.9
Qu     155859 E=     -405.2715258745 steps=  470 RMS= 0.89699E-03 Markov E=    -410.1900203     t=   637142.3
Qu     155860 E=     -372.6755725647 steps=  618 RMS= 0.80742E-03 Markov E=    -410.1900203     t=   637144.4
Qu     155861 E=     -396.1452717056 steps=  511 RMS= 0.83874E-03 Markov E=    -410.1900203     t=   637146.0
Qu     155862 E=     -397.8456851604 steps=  439 RMS= 0.86652E-03 Markov E=    -410.1900203     t=   637147.3
Qu     155863 E=     -405.2715054328 steps=  557 RMS= 0.90190E-03 Markov E=    -410.1900203     t=   637149.0
Qu     155864 E=     -405.2715237005 steps=  429 RMS= 0.93544E-03 Markov E=    -410.1900203     t=   637150.2
Qu     155865 E=     -405.2714958671 steps=  431 RMS= 0.88834E-03 Markov E=    -410.1900203     t=   637151.5
Qu     155866 E=     -405.2715336804 steps=  706 RMS= 0.99803E-03 Markov E=    -410.1900203     t=   637153.9
Qu     155867 E=     -410.1899805989 steps=  455 RMS= 0.97826E-03 Markov E=    -410.1900203     t=   637155.2
Qu     155868 E=     -405.2715067830 steps=  391 RMS= 0.97375E-03 Markov E=    -410.1899806     t=   637156.3
Qu     155869 E=     -410.1900166788 steps=  369 RMS= 0.88725E-03 Markov E=    -410.1899806     t=   637157.3
Qu     155870 E=     -380.6048379677 steps=  660 RMS= 0.96801E-03 Markov E=    -410.1900167     t=   637159.5
Qu     155871 E=     -405.2714987859 steps=  449 RMS= 0.92070E-03 Markov E=    -410.1900167     t=   637160.8
Qu     155872 E=     -405.2715255144 steps=  403 RMS= 0.86955E-03 Markov E=    -410.1900167     t=   637161.9
Qu     155873 E=     -397.8456577476 steps=  358 RMS= 0.88516E-03 Markov E=    -410.1900167     t=   637162.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155874  did not converge
Qu     155874 E=   407365.2659912822 steps= 5618 RMS= 0.13072E-01 Markov E=    -410.1900167     t=   637188.3
Qu     155875 E=     -405.2260698570 steps=  602 RMS= 0.99958E-03 Markov E=    -410.1900167     t=   637190.2
Qu     155876 E=     2931.8239714723 steps=  789 RMS= 0.81629E-03 Markov E=    -410.1900167     t=   637193.0
Qu     155877 E=     -391.3216038916 steps=  513 RMS= 0.91370E-03 Markov E=    -410.1900167     t=   637194.6
Qu     155878 E=     -410.1900053132 steps=  325 RMS= 0.83589E-03 Markov E=    -410.1900167     t=   637195.5
Qu     155879 E=     -410.1899695883 steps=  288 RMS= 0.97686E-03 Markov E=    -410.1900053     t=   637196.2
Qu     155880 E=     -393.0110731844 steps=  716 RMS= 0.79255E-03 Markov E=    -410.1899696     t=   637198.6
Qu     155881 E=     -410.1900578240 steps=  587 RMS= 0.84785E-03 Markov E=    -410.1899696     t=   637200.5
Qu     155882 E=     -397.8456706952 steps=  509 RMS= 0.93354E-03 Markov E=    -410.1900578     t=   637202.0
Qu     155883 E=     -410.1900161180 steps=  414 RMS= 0.96373E-03 Markov E=    -410.1900578     t=   637203.2
Qu     155884 E=     -397.8456518821 steps=  364 RMS= 0.83184E-03 Markov E=    -410.1900161     t=   637204.2
Qu     155885 E=     -410.1900077606 steps=  345 RMS= 0.96537E-03 Markov E=    -410.1900161     t=   637205.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155886  did not converge
Qu     155886 E=   557866.8797589747 steps= 4586 RMS= 0.99231E-02 Markov E=    -410.1900078     t=   637225.8
Qu     155887 E=     -382.5170317696 steps=  530 RMS= 0.86242E-03 Markov E=    -410.1900078     t=   637227.5
Qu     155888 E=     -403.5754968901 steps=  895 RMS= 0.58357E-03 Markov E=    -410.1900078     t=   637230.6
Qu     155889 E=     -410.1900105563 steps=  369 RMS= 0.92638E-03 Markov E=    -410.1900078     t=   637231.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155890  did not converge
Qu     155890 E=  1032262.3079605180 steps= 8112 RMS= 0.26863E-01 Markov E=    -410.1900106     t=   637268.3
Qu     155891 E=     -398.9770545172 steps=  505 RMS= 0.98582E-03 Markov E=    -410.1900106     t=   637269.9
Qu     155892 E=     -396.2724735761 steps=  436 RMS= 0.90133E-03 Markov E=    -410.1900106     t=   637271.1
Qu     155893 E=     -410.1899765488 steps=  317 RMS= 0.90742E-03 Markov E=    -410.1900106     t=   637271.9
Qu     155894 E=     -405.2715128327 steps=  462 RMS= 0.97141E-03 Markov E=    -410.1899765     t=   637273.3
Qu     155895 E=     -410.1900292606 steps=  469 RMS= 0.52630E-03 Markov E=    -410.1899765     t=   637274.7
Qu     155896 E=     -405.2715210223 steps=  402 RMS= 0.90489E-03 Markov E=    -410.1900293     t=   637275.8
Qu     155897 E=     -401.9644343857 steps=  545 RMS= 0.93909E-03 Markov E=    -410.1900293     t=   637277.5
Qu     155898 E=     -388.7601559077 steps=  962 RMS= 0.99885E-03 Markov E=    -410.1900293     t=   637281.1
Qu     155899 E=     -397.8456733889 steps=  342 RMS= 0.93791E-03 Markov E=    -410.1900293     t=   637282.0
Qu     155900 E=     -405.2718225592 steps=  645 RMS= 0.57574E-03 Markov E=    -410.1900293     t=   637284.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155901  did not converge
Qu     155901 E=     -381.0416177114 steps=  988 RMS= 0.17193     Markov E=    -410.1900293     t=   637287.7
Qu     155902 E=     -405.2715293021 steps=  606 RMS= 0.98408E-03 Markov E=    -410.1900293     t=   637289.6
Qu     155903 E=     -405.2715395215 steps=  640 RMS= 0.89147E-03 Markov E=    -410.1900293     t=   637291.8
Qu     155904 E=     -394.2203302109 steps=  549 RMS= 0.99413E-03 Markov E=    -410.1900293     t=   637293.5
Qu     155905 E=     -410.1900195044 steps=  498 RMS= 0.62123E-03 Markov E=    -410.1900293     t=   637295.1
Qu     155906 E=     -410.1899917413 steps=  370 RMS= 0.98270E-03 Markov E=    -410.1900195     t=   637296.1
Qu     155907 E=     -396.5143473466 steps=  409 RMS= 0.93025E-03 Markov E=    -410.1899917     t=   637297.2
Qu     155908 E=     -386.7612763910 steps=  586 RMS= 0.94126E-03 Markov E=    -410.1899917     t=   637299.1
Qu     155909 E=     -405.4908097269 steps=  930 RMS= 0.85885E-03 Markov E=    -410.1899917     t=   637302.3
Qu     155910 E=     -410.1900201858 steps=  599 RMS= 0.72191E-03 Markov E=    -410.1899917     t=   637304.3
Qu     155911 E=     -405.2715106227 steps=  415 RMS= 0.86749E-03 Markov E=    -410.1900202     t=   637305.5
Qu     155912 E=     -405.2715123698 steps=  426 RMS= 0.78575E-03 Markov E=    -410.1900202     t=   637306.7
Qu     155913 E=     -410.1900049601 steps=  335 RMS= 0.91698E-03 Markov E=    -410.1900202     t=   637307.6
Qu     155914 E=     -400.1826608706 steps=  584 RMS= 0.98755E-03 Markov E=    -410.1900050     t=   637309.5
Qu     155915 E=     -397.8456733169 steps=  360 RMS= 0.83060E-03 Markov E=    -410.1900050     t=   637310.4
Qu     155916 E=     -394.0677336336 steps=  427 RMS= 0.90918E-03 Markov E=    -410.1900050     t=   637311.6
Qu     155917 E=     -405.2715250440 steps=  433 RMS= 0.87747E-03 Markov E=    -410.1900050     t=   637312.9
Qu     155918 E=     -410.1899942904 steps=  331 RMS= 0.96156E-03 Markov E=    -410.1900050     t=   637313.7
Qu     155919 E=     -370.6304192078 steps=  756 RMS= 0.90757E-03 Markov E=    -410.1899943     t=   637316.3
Qu     155920 E=     -397.8456799385 steps=  523 RMS= 0.96177E-03 Markov E=    -410.1899943     t=   637318.0
Qu     155921 E=     -405.2715243985 steps=  550 RMS= 0.81739E-03 Markov E=    -410.1899943     t=   637319.7
Qu     155922 E=     -410.1900098187 steps=  383 RMS= 0.93629E-03 Markov E=    -410.1899943     t=   637320.7
Qu     155923 E=     -410.1899591708 steps=  319 RMS= 0.90670E-03 Markov E=    -410.1900098     t=   637321.5
Qu     155924 E=     -410.1899875659 steps=  341 RMS= 0.98786E-03 Markov E=    -410.1899592     t=   637322.4
Qu     155925 E=     -405.2715302920 steps=  453 RMS= 0.94650E-03 Markov E=    -410.1899876     t=   637323.8
Qu     155926 E=     -401.9785915892 steps=  745 RMS= 0.89074E-03 Markov E=    -410.1899876     t=   637326.4
Qu     155927 E=     -410.1900120732 steps=  373 RMS= 0.74618E-03 Markov E=    -410.1899876     t=   637327.4
Qu     155928 E=     -410.1899646515 steps=  438 RMS= 0.89461E-03 Markov E=    -410.1900121     t=   637328.6
Qu     155929 E=     -410.1899824599 steps=  343 RMS= 0.94138E-03 Markov E=    -410.1899647     t=   637329.7
Qu     155930 E=     -410.1900210706 steps=  518 RMS= 0.92394E-03 Markov E=    -410.1899825     t=   637331.3
Qu     155931 E=     -410.1900067702 steps=  386 RMS= 0.95796E-03 Markov E=    -410.1900211     t=   637332.3
Qu     155932 E=     -410.1899930022 steps=  429 RMS= 0.89662E-03 Markov E=    -410.1900068     t=   637333.5
Qu     155933 E=     -410.1900105727 steps=  361 RMS= 0.95969E-03 Markov E=    -410.1899930     t=   637334.5
Qu     155934 E=     -401.4226114641 steps=  500 RMS= 0.66102E-03 Markov E=    -410.1900106     t=   637336.0
Qu     155935 E=     -385.8992950876 steps=  660 RMS= 0.90253E-03 Markov E=    -410.1900106     t=   637338.2
Qu     155936 E=     -398.7971617081 steps=  502 RMS= 0.96929E-03 Markov E=    -410.1900106     t=   637339.8
Qu     155937 E=     -397.9171078699 steps=  636 RMS= 0.97497E-03 Markov E=    -410.1900106     t=   637341.9
Qu     155938 E=     -410.1899867508 steps=  473 RMS= 0.97000E-03 Markov E=    -410.1900106     t=   637343.3
Qu     155939 E=     -405.2715113147 steps=  462 RMS= 0.73911E-03 Markov E=    -410.1899868     t=   637344.7
Qu     155940 E=     -399.4909442958 steps=  702 RMS= 0.67994E-03 Markov E=    -410.1899868     t=   637347.2
Qu     155941 E=     -407.0916759570 steps=  829 RMS= 0.70739E-03 Markov E=    -410.1899868     t=   637350.2
Qu     155942 E=     -382.5170773666 steps=  574 RMS= 0.80450E-03 Markov E=    -410.1899868     t=   637352.0
Qu     155943 E=     -398.7971346054 steps=  841 RMS= 0.88499E-03 Markov E=    -410.1899868     t=   637355.1
Qu     155944 E=     2097.5153978120 steps=  646 RMS= 0.90461E-03 Markov E=    -410.1899868     t=   637357.2
Qu     155945 E=     2086.8292641288 steps=  668 RMS= 0.82913E-03 Markov E=    -410.1899868     t=   637359.5
Qu     155946 E=     -403.7216522957 steps=  398 RMS= 0.96116E-03 Markov E=    -410.1899868     t=   637360.6
Qu     155947 E=     -405.2715312923 steps=  568 RMS= 0.98665E-03 Markov E=    -410.1899868     t=   637362.4
Qu     155948 E=     -397.8456727420 steps=  375 RMS= 0.80070E-03 Markov E=    -410.1899868     t=   637363.4
Qu     155949 E=     2970.7696533061 steps= 1068 RMS= 0.71101E-03 Markov E=    -410.1899868     t=   637367.5
Qu     155950 E=     -393.7289522668 steps=  773 RMS= 0.56071E-03 Markov E=    -410.1899868     t=   637370.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     155951 E=     -397.7769491827 steps=  393 RMS= 0.96554E-03 Markov E=    -410.1899868     t=   637371.3
Qu     155952 E=     -399.2292146763 steps=  423 RMS= 0.97347E-03 Markov E=    -410.1899868     t=   637372.5
Qu     155953 E=     -405.2715015547 steps=  734 RMS= 0.93179E-03 Markov E=    -410.1899868     t=   637375.1
Qu     155954 E=     -388.8267778928 steps=  772 RMS= 0.87233E-03 Markov E=    -410.1899868     t=   637377.8
Qu     155955 E=     -410.1900252190 steps=  439 RMS= 0.83632E-03 Markov E=    -410.1899868     t=   637379.0
Qu     155956 E=     -410.1900226906 steps=  427 RMS= 0.90174E-03 Markov E=    -410.1900252     t=   637380.3
Qu     155957 E=     -410.1899961470 steps=  364 RMS= 0.97169E-03 Markov E=    -410.1900227     t=   637381.2
Qu     155958 E=     -380.5490683749 steps=  551 RMS= 0.91764E-03 Markov E=    -410.1899961     t=   637383.0
Qu     155959 E=     -410.1899757790 steps=  435 RMS= 0.91770E-03 Markov E=    -410.1899961     t=   637384.2
Qu     155960 E=     -410.1899764370 steps=  336 RMS= 0.94566E-03 Markov E=    -410.1899758     t=   637385.1
Qu     155961 E=     -383.4997073017 steps=  690 RMS= 0.81147E-03 Markov E=    -410.1899764     t=   637387.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155962  did not converge
Qu     155962 E=   557880.6138920176 steps= 5989 RMS= 0.11035E-01 Markov E=    -410.1899764     t=   637414.6
Qu     155963 E=     -409.5888574749 steps=  380 RMS= 0.97166E-03 Markov E=    -410.1899764     t=   637415.7
Qu     155964 E=     -397.8456612712 steps=  432 RMS= 0.99832E-03 Markov E=    -410.1899764     t=   637416.9
Qu     155965 E=     -382.5944677115 steps=  565 RMS= 0.70605E-03 Markov E=    -410.1899764     t=   637418.6
Qu     155966 E=     -387.7976920906 steps=  724 RMS= 0.99845E-03 Markov E=    -410.1899764     t=   637421.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  155967  did not converge
Qu     155967 E=   550035.9918298796 steps= 6757 RMS= 0.53159E-02 Markov E=    -410.1899764     t=   637450.7
Qu     155968 E=     -405.2715354647 steps=  459 RMS= 0.92766E-03 Markov E=    -410.1899764     t=   637452.0
Qu     155969 E=     -397.8533336806 steps=  646 RMS= 0.77617E-03 Markov E=    -410.1899764     t=   637454.1
Qu     155970 E=     -387.2363909866 steps=  543 RMS= 0.97088E-03 Markov E=    -410.1899764     t=   637455.8
Qu     155971 E=     -405.2715180462 steps=  427 RMS= 0.82484E-03 Markov E=    -410.1899764     t=   637457.1
Qu     155972 E=     -410.1899805665 steps=  695 RMS= 0.93594E-03 Markov E=    -410.1899764     t=   637459.5
Qu     155973 E=     -410.1900235800 steps=  364 RMS= 0.78049E-03 Markov E=    -410.1899806     t=   637460.5
WARNING - Quench  155974  did not converge
Qu     155974 E=  1644853.5327561070 steps=10000 RMS=  1.1833     Markov E=    -410.1900236     t=   637505.7
Qu     155975 E=     -410.1899921718 steps=  704 RMS= 0.93286E-03 Markov E=    -410.1900236     t=   637508.1
Qu     155976 E=     -410.1900070739 steps=  320 RMS= 0.91064E-03 Markov E=    -410.1899922     t=   637509.0
Qu     155977 E=     -397.8456645706 steps=  344 RMS= 0.96895E-03 Markov E=    -410.1900071     t=   637509.9
Qu     155978 E=     -410.1900098157 steps=  387 RMS= 0.83624E-03 Markov E=    -410.1900071     t=   637510.9
Qu     155979 E=     -398.8019817206 steps=  661 RMS= 0.89704E-03 Markov E=    -410.1900098     t=   637513.1
Qu     155980 E=     -404.5705707257 steps=  841 RMS= 0.99073E-03 Markov E=    -410.1900098     t=   637516.0
Qu     155981 E=     -409.5888484273 steps=  419 RMS= 0.94400E-03 Markov E=    -410.1900098     t=   637517.2
Qu     155982 E=     -405.6144026724 steps=  450 RMS= 0.90537E-03 Markov E=    -409.5888484     t=   637518.5
Qu     155983 E=     -393.1262347310 steps=  680 RMS= 0.91633E-03 Markov E=    -409.5888484     t=   637520.9
Qu     155984 E=     -398.3746276878 steps=  627 RMS= 0.84079E-03 Markov E=    -409.5888484     t=   637522.9
Qu     155985 E=     -395.0712444532 steps=  464 RMS= 0.95748E-03 Markov E=    -409.5888484     t=   637524.3
Qu     155986 E=     -409.5888789484 steps=  366 RMS= 0.87541E-03 Markov E=    -409.5888484     t=   637525.3
Qu     155987 E=     -387.1953295052 steps=  519 RMS= 0.78738E-03 Markov E=    -409.5888789     t=   637526.9
Qu     155988 E=     -405.6143980129 steps=  376 RMS= 0.96134E-03 Markov E=    -409.5888789     t=   637527.9
Qu     155989 E=     2927.3900662226 steps=  804 RMS= 0.97559E-03 Markov E=    -409.5888789     t=   637530.7
Qu     155990 E=     -405.6143959127 steps=  445 RMS= 0.73385E-03 Markov E=    -409.5888789     t=   637532.0
Qu     155991 E=     -392.6286943153 steps=  783 RMS= 0.93501E-03 Markov E=    -409.5888789     t=   637534.6
Qu     155992 E=     -400.5833689480 steps=  507 RMS= 0.95255E-03 Markov E=    -409.5888789     t=   637536.2
Qu     155993 E=     -409.5888382397 steps=  323 RMS= 0.86092E-03 Markov E=    -409.5888789     t=   637537.0
Qu     155994 E=     -374.7376755747 steps=  856 RMS= 0.92920E-03 Markov E=    -409.5888382     t=   637540.1
Qu     155995 E=     -409.5889277867 steps=  767 RMS= 0.96913E-03 Markov E=    -409.5888382     t=   637542.8
Qu     155996 E=     -405.6143367982 steps=  639 RMS= 0.97449E-03 Markov E=    -409.5889278     t=   637544.9
Qu     155997 E=     -409.5888354783 steps=  381 RMS= 0.98106E-03 Markov E=    -409.5889278     t=   637546.0
Qu     155998 E=     -405.3403326642 steps=  742 RMS= 0.96748E-03 Markov E=    -409.5888355     t=   637548.5
Qu     155999 E=     -409.5888868685 steps=  585 RMS= 0.89522E-03 Markov E=    -409.5888355     t=   637550.4
Qu     156000 E=     -409.5888629201 steps=  342 RMS= 0.89973E-03 Markov E=    -409.5888869     t=   637551.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     156001 E=     -409.5888736563 steps=  364 RMS= 0.98247E-03 Markov E=    -409.5888629     t=   637552.3
Qu     156002 E=     -398.8977784251 steps=  533 RMS= 0.99386E-03 Markov E=    -409.5888737     t=   637554.0
Qu     156003 E=     -396.5564172316 steps=  570 RMS= 0.83437E-03 Markov E=    -409.5888737     t=   637555.8
Qu     156004 E=     -380.9413815951 steps=  912 RMS= 0.56824E-03 Markov E=    -409.5888737     t=   637559.1
Qu     156005 E=     -409.5888808353 steps=  610 RMS= 0.74445E-03 Markov E=    -409.5888737     t=   637561.1
Qu     156006 E=     -405.6144060103 steps=  459 RMS= 0.83771E-03 Markov E=    -409.5888808     t=   637562.5
Qu     156007 E=     -405.6143753070 steps=  390 RMS= 0.77837E-03 Markov E=    -409.5888808     t=   637563.5
Qu     156008 E=     -409.5888663037 steps=  382 RMS= 0.92499E-03 Markov E=    -409.5888808     t=   637564.6
Qu     156009 E=     -389.7198457584 steps=  816 RMS= 0.83384E-03 Markov E=    -409.5888663     t=   637567.5
Qu     156010 E=     -405.6144197611 steps=  486 RMS= 0.99644E-03 Markov E=    -409.5888663     t=   637569.0
Qu     156011 E=     -405.6144103951 steps=  502 RMS= 0.95301E-03 Markov E=    -409.5888663     t=   637570.5
Qu     156012 E=     -405.6143823393 steps=  703 RMS= 0.98540E-03 Markov E=    -409.5888663     t=   637573.0
Qu     156013 E=     -387.2286271899 steps=  721 RMS= 0.81228E-03 Markov E=    -409.5888663     t=   637575.4
Qu     156014 E=     2934.7757381710 steps=  808 RMS= 0.75581E-03 Markov E=    -409.5888663     t=   637578.3
WARNING - Quench  156015  did not converge
Qu     156015 E=  1644849.5617529580 steps=10000 RMS= 0.17015     Markov E=    -409.5888663     t=   637623.8
Qu     156016 E=     -409.5888532948 steps=  328 RMS= 0.96028E-03 Markov E=    -409.5888663     t=   637624.6
Qu     156017 E=     -405.6145212789 steps=  582 RMS= 0.94509E-03 Markov E=    -409.5888533     t=   637626.5
Qu     156018 E=     -395.2252382894 steps=  649 RMS= 0.99002E-03 Markov E=    -409.5888533     t=   637628.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156019  did not converge
Qu     156019 E=     -396.0486053254 steps=  996 RMS= 0.51094E-02 Markov E=    -409.5888533     t=   637632.5
Qu     156020 E=     -409.5888021715 steps=  340 RMS= 0.87244E-03 Markov E=    -409.5888533     t=   637633.4
WARNING - Quench  156021  did not converge
Qu     156021 E=   971908.5870179876 steps=10000 RMS= 0.30351     Markov E=    -409.5888022     t=   637678.0
Qu     156022 E=     -409.5888572714 steps=  349 RMS= 0.90686E-03 Markov E=    -409.5888022     t=   637678.9
Qu     156023 E=     -399.9102688514 steps=  610 RMS= 0.90800E-03 Markov E=    -409.5888573     t=   637680.9
Qu     156024 E=     -405.6144009681 steps=  451 RMS= 0.94888E-03 Markov E=    -409.5888573     t=   637682.2
Qu     156025 E=     -409.5888382312 steps=  469 RMS= 0.88852E-03 Markov E=    -409.5888573     t=   637683.6
Qu     156026 E=     2095.1823258180 steps=  728 RMS= 0.92637E-03 Markov E=    -409.5888382     t=   637686.1
Qu     156027 E=     -375.5313298378 steps=  933 RMS= 0.86740E-03 Markov E=    -409.5888382     t=   637689.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156028  did not converge
Qu     156028 E=   407367.1265452306 steps= 5912 RMS= 0.72080E-02 Markov E=    -409.5888382     t=   637716.4
Qu     156029 E=     -405.6143964128 steps=  597 RMS= 0.90373E-03 Markov E=    -409.5888382     t=   637718.4
Qu     156030 E=     -395.3498158414 steps=  471 RMS= 0.90995E-03 Markov E=    -409.5888382     t=   637719.8
Qu     156031 E=     -409.6191944581 steps=  802 RMS= 0.96538E-03 Markov E=    -409.5888382     t=   637722.6
Qu     156032 E=     -409.5888558630 steps=  382 RMS= 0.90769E-03 Markov E=    -409.6191945     t=   637723.6
Qu     156033 E=     -405.6144116555 steps=  529 RMS= 0.94452E-03 Markov E=    -409.5888559     t=   637725.3
Qu     156034 E=     -409.5888462456 steps=  320 RMS= 0.82663E-03 Markov E=    -409.5888559     t=   637726.1
Qu     156035 E=     -405.6144068403 steps=  418 RMS= 0.97951E-03 Markov E=    -409.5888462     t=   637727.3
Qu     156036 E=     -409.5888627896 steps=  337 RMS= 0.96240E-03 Markov E=    -409.5888462     t=   637728.2
Qu     156037 E=     -409.5888655689 steps=  402 RMS= 0.91930E-03 Markov E=    -409.5888628     t=   637729.3
Qu     156038 E=     -402.5626319469 steps=  373 RMS= 0.87945E-03 Markov E=    -409.5888656     t=   637730.3
Qu     156039 E=     -384.2995042580 steps=  513 RMS= 0.95070E-03 Markov E=    -409.5888656     t=   637731.9
Qu     156040 E=     -389.0564194551 steps=  702 RMS= 0.81945E-03 Markov E=    -409.5888656     t=   637734.2
Qu     156041 E=     -392.7484287138 steps=  812 RMS= 0.98455E-03 Markov E=    -409.5888656     t=   637737.0
Qu     156042 E=     2926.2904644158 steps=  711 RMS= 0.99144E-03 Markov E=    -409.5888656     t=   637739.5
Qu     156043 E=     -397.9773807138 steps=  415 RMS= 0.94967E-03 Markov E=    -409.5888656     t=   637740.6
Qu     156044 E=     -396.3702350267 steps=  812 RMS= 0.58971E-03 Markov E=    -409.5888656     t=   637743.5
Qu     156045 E=     -405.6143636558 steps=  489 RMS= 0.94663E-03 Markov E=    -409.5888656     t=   637745.0
Qu     156046 E=     -405.6143770968 steps=  472 RMS= 0.78333E-03 Markov E=    -405.6143637     t=   637746.4
Qu     156047 E=     -405.6143945014 steps=  375 RMS= 0.94139E-03 Markov E=    -405.6143771     t=   637747.4
Qu     156048 E=     -405.6114464695 steps=  705 RMS= 0.79523E-03 Markov E=    -405.6143945     t=   637749.9
Qu     156049 E=     -393.8660984516 steps=  648 RMS= 0.85538E-03 Markov E=    -405.6114465     t=   637752.0
Qu     156050 E=     -391.6445615077 steps=  889 RMS= 0.41308E-03 Markov E=    -405.6114465     t=   637755.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     156051 E=     -405.6144075328 steps=  617 RMS= 0.99395E-03 Markov E=    -405.6114465     t=   637757.3
Qu     156052 E=     -373.0310152502 steps= 1427 RMS= 0.87106E-03 Markov E=    -405.6144075     t=   637762.7
Qu     156053 E=     -405.6143939504 steps=  364 RMS= 0.96844E-03 Markov E=    -405.6144075     t=   637763.7
Qu     156054 E=     -405.6178647958 steps=  663 RMS= 0.81092E-03 Markov E=    -405.6143940     t=   637766.0
Qu     156055 E=     -405.6143673295 steps=  576 RMS= 0.92016E-03 Markov E=    -405.6178648     t=   637767.8
Qu     156056 E=     -400.5833604452 steps=  465 RMS= 0.99516E-03 Markov E=    -405.6143673     t=   637769.2
Qu     156057 E=     -405.6144054478 steps=  424 RMS= 0.89146E-03 Markov E=    -405.6143673     t=   637770.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156058  did not converge
Qu     156058 E=   418581.0804317136 steps= 5563 RMS= 0.21723E-02 Markov E=    -405.6144054     t=   637795.4
Qu     156059 E=     -394.8186896267 steps=  529 RMS= 0.72801E-03 Markov E=    -405.6144054     t=   637797.1
Qu     156060 E=     -405.6153250495 steps=  558 RMS= 0.77411E-03 Markov E=    -405.6144054     t=   637798.9
Qu     156061 E=   149694.7822366916 steps= 4262 RMS= 0.90387E-03 Markov E=    -405.6153250     t=   637817.3
Qu     156062 E=     -405.6144056596 steps=  430 RMS= 0.99044E-03 Markov E=    -405.6153250     t=   637818.5
Qu     156063 E=     -382.7434165630 steps=  617 RMS= 0.90495E-03 Markov E=    -405.6144057     t=   637820.6
Qu     156064 E=     -384.5238662651 steps=  575 RMS= 0.96141E-03 Markov E=    -405.6144057     t=   637822.4
Qu     156065 E=     2112.4498340075 steps=  570 RMS= 0.88585E-03 Markov E=    -405.6144057     t=   637824.2
Qu     156066 E=     -400.2678113763 steps=  524 RMS= 0.97031E-03 Markov E=    -405.6144057     t=   637825.8
Qu     156067 E=     -405.6143936356 steps=  591 RMS= 0.96815E-03 Markov E=    -405.6144057     t=   637827.8
Qu     156068 E=     -405.6144160583 steps=  524 RMS= 0.81031E-03 Markov E=    -405.6143936     t=   637829.4
Qu     156069 E=     -391.3128587880 steps=  559 RMS= 0.95631E-03 Markov E=    -405.6144161     t=   637831.2
Qu     156070 E=     -403.2484485574 steps=  473 RMS= 0.85063E-03 Markov E=    -405.6144161     t=   637832.6
Qu     156071 E=     -409.5888509031 steps=  433 RMS= 0.85434E-03 Markov E=    -405.6144161     t=   637833.8
Qu     156072 E=     2930.2250820380 steps=  917 RMS= 0.92271E-03 Markov E=    -409.5888509     t=   637837.2
Qu     156073 E=     -408.4665930095 steps=  643 RMS= 0.95397E-03 Markov E=    -409.5888509     t=   637839.3
Qu     156074 E=     -390.0725025799 steps=  879 RMS= 0.99702E-03 Markov E=    -409.5888509     t=   637842.5
Qu     156075 E=     -405.6144039307 steps=  395 RMS= 0.92184E-03 Markov E=    -409.5888509     t=   637843.6
Qu     156076 E=     -393.1263165835 steps=  572 RMS= 0.87215E-03 Markov E=    -409.5888509     t=   637845.4
Qu     156077 E=     -393.5069419735 steps=  882 RMS= 0.83375E-03 Markov E=    -409.5888509     t=   637848.6
Qu     156078 E=     -401.2786013208 steps=  764 RMS= 0.71894E-03 Markov E=    -409.5888509     t=   637851.3
Qu     156079 E=     -390.2816588339 steps=  597 RMS= 0.52799E-03 Markov E=    -409.5888509     t=   637853.3
Qu     156080 E=     -405.6143642234 steps=  459 RMS= 0.97174E-03 Markov E=    -409.5888509     t=   637854.7
Qu     156081 E=     -409.5888866139 steps=  803 RMS= 0.84850E-03 Markov E=    -409.5888509     t=   637857.6
Qu     156082 E=     -395.3627933751 steps= 1147 RMS= 0.99431E-03 Markov E=    -409.5888866     t=   637862.0
Qu     156083 E=     2086.8793526334 steps=  698 RMS= 0.96178E-03 Markov E=    -409.5888866     t=   637864.4
Qu     156084 E=     -409.5888617165 steps=  334 RMS= 0.95494E-03 Markov E=    -409.5888866     t=   637865.2
Qu     156085 E=     -388.4390919479 steps=  650 RMS= 0.91747E-03 Markov E=    -409.5888617     t=   637867.4
Qu     156086 E=     -402.5538193412 steps=  556 RMS= 0.93629E-03 Markov E=    -409.5888617     t=   637869.2
WARNING - Quench  156087  did not converge
Qu     156087 E=   919931.0839296593 steps=10000 RMS= 0.32208     Markov E=    -409.5888617     t=   637913.4
Qu     156088 E=     -409.6087310526 steps=  668 RMS= 0.89415E-03 Markov E=    -409.5888617     t=   637915.6
Qu     156089 E=     -405.6143882946 steps=  460 RMS= 0.90932E-03 Markov E=    -409.6087311     t=   637916.9
Qu     156090 E=     -385.1619061318 steps=  624 RMS= 0.83066E-03 Markov E=    -409.6087311     t=   637918.9
Qu     156091 E=     -367.2219184578 steps=  958 RMS= 0.65223E-03 Markov E=    -409.6087311     t=   637922.3
Qu     156092 E=     -405.7238709317 steps=  541 RMS= 0.99145E-03 Markov E=    -409.6087311     t=   637924.0
Qu     156093 E=     -396.7674736913 steps=  506 RMS= 0.99269E-03 Markov E=    -409.6087311     t=   637925.5
Qu     156094 E=     -405.6143965981 steps=  647 RMS= 0.62043E-03 Markov E=    -409.6087311     t=   637927.7
Qu     156095 E=     -405.6143796608 steps=  575 RMS= 0.91948E-03 Markov E=    -409.6087311     t=   637929.6
Qu     156096 E=     -405.6144174567 steps=  497 RMS= 0.89593E-03 Markov E=    -409.6087311     t=   637931.1
Qu     156097 E=     -405.6144131854 steps=  425 RMS= 0.86278E-03 Markov E=    -405.6144175     t=   637932.3
Qu     156098 E=     -405.6136502003 steps=  534 RMS= 0.96723E-03 Markov E=    -405.6144132     t=   637933.9
Qu     156099 E=     -390.3084252817 steps=  618 RMS= 0.71573E-03 Markov E=    -405.6136502     t=   637935.9
Qu     156100 E=     -405.6144120683 steps=  500 RMS= 0.85393E-03 Markov E=    -405.6136502     t=   637937.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156101  did not converge
Qu     156101 E=  1063071.0125790530 steps= 9282 RMS= 0.12496E-01 Markov E=    -405.6144121     t=   637979.2
Qu     156102 E=     -379.8505812697 steps= 1035 RMS= 0.81211E-03 Markov E=    -405.6144121     t=   637983.1
Qu     156103 E=     -405.6143560949 steps=  433 RMS= 0.80335E-03 Markov E=    -405.6144121     t=   637984.4
Qu     156104 E=     -405.6143791705 steps=  490 RMS= 0.63700E-03 Markov E=    -405.6143561     t=   637985.8
Qu     156105 E=     -408.5979515666 steps=  841 RMS= 0.90216E-03 Markov E=    -405.6143792     t=   637988.8
Qu     156106 E=     -403.7175632144 steps=  569 RMS= 0.72791E-03 Markov E=    -408.5979516     t=   637990.7
Qu     156107 E=     -390.6846274304 steps=  547 RMS= 0.85449E-03 Markov E=    -408.5979516     t=   637992.4
Qu     156108 E=     -389.0775216527 steps=  560 RMS= 0.95488E-03 Markov E=    -408.5979516     t=   637994.1
Qu     156109 E=     -409.5888166138 steps=  442 RMS= 0.96863E-03 Markov E=    -408.5979516     t=   637995.4
Qu     156110 E=     -409.5888760847 steps=  422 RMS= 0.96844E-03 Markov E=    -409.5888166     t=   637996.6
WARNING - Quench  156111  did not converge
Qu     156111 E=   942176.5882705414 steps=10000 RMS= 0.50922E-01 Markov E=    -409.5888761     t=   638041.3
Qu     156112 E=     -401.6000544352 steps=  439 RMS= 0.95674E-03 Markov E=    -409.5888761     t=   638042.6
Qu     156113 E=     -395.0124344938 steps=  767 RMS= 0.88842E-03 Markov E=    -409.5888761     t=   638045.2
Qu     156114 E=     -409.5888094602 steps=  320 RMS= 0.99538E-03 Markov E=    -409.5888761     t=   638046.0
Qu     156115 E=     -388.8226564731 steps=  819 RMS= 0.71246E-03 Markov E=    -409.5888095     t=   638048.9
Qu     156116 E=     -405.6144038959 steps=  632 RMS= 0.94543E-03 Markov E=    -409.5888095     t=   638050.9
Qu     156117 E=     -397.9773960153 steps=  387 RMS= 0.76642E-03 Markov E=    -409.5888095     t=   638052.0
Qu     156118 E=     -405.6144047501 steps=  506 RMS= 0.86647E-03 Markov E=    -409.5888095     t=   638053.5
Qu     156119 E=     -388.6733862142 steps=  649 RMS= 0.90406E-03 Markov E=    -409.5888095     t=   638055.6
Qu     156120 E=     -409.5888344389 steps=  303 RMS= 0.94519E-03 Markov E=    -409.5888095     t=   638056.4
Qu     156121 E=     -403.5509353008 steps=  363 RMS= 0.93419E-03 Markov E=    -409.5888344     t=   638057.4
Qu     156122 E=     -383.0984081756 steps=  752 RMS= 0.97233E-03 Markov E=    -409.5888344     t=   638060.0
Qu     156123 E=     -408.4666116509 steps=  409 RMS= 0.91404E-03 Markov E=    -409.5888344     t=   638061.3
Qu     156124 E=     -398.8977715348 steps=  426 RMS= 0.98264E-03 Markov E=    -409.5888344     t=   638062.5
Qu     156125 E=     -398.3744295768 steps=  745 RMS= 0.95244E-03 Markov E=    -409.5888344     t=   638065.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156126  did not converge
Qu     156126 E=     -391.2578159842 steps=  992 RMS= 0.10449E-02 Markov E=    -409.5888344     t=   638068.9
Qu     156127 E=     2086.4841304422 steps=  845 RMS= 0.94102E-03 Markov E=    -409.5888344     t=   638071.9
Qu     156128 E=     -391.8144440021 steps=  896 RMS= 0.96478E-03 Markov E=    -409.5888344     t=   638075.2
Qu     156129 E=     -403.3850264600 steps=  495 RMS= 0.98874E-03 Markov E=    -409.5888344     t=   638076.7
Qu     156130 E=     -397.9774086849 steps=  449 RMS= 0.84960E-03 Markov E=    -409.5888344     t=   638078.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench  156131  did not converge
Qu     156131 E=  2878739.7209926250 steps=10000 RMS=  9.1635     Markov E=    -409.5888344     t=   638123.0
Qu     156132 E=     -409.5888614700 steps=  366 RMS= 0.93029E-03 Markov E=    -409.5888344     t=   638124.0
Qu     156133 E=     -405.6144056394 steps=  477 RMS= 0.76284E-03 Markov E=    -409.5888615     t=   638125.4
Qu     156134 E=     -395.2193782008 steps=  532 RMS= 0.81757E-03 Markov E=    -405.6144056     t=   638127.1
Qu     156135 E=     -390.9854384332 steps= 1023 RMS= 0.69796E-03 Markov E=    -405.6144056     t=   638130.8
Qu     156136 E=     -402.4478314986 steps=  382 RMS= 0.97508E-03 Markov E=    -405.6144056     t=   638131.9
WARNING - Quench  156137  did not converge
Qu     156137 E=   968949.4082200830 steps=10000 RMS=  1.5020     Markov E=    -402.4478315     t=   638177.2
Qu     156138 E=     -401.7079512692 steps=  414 RMS= 0.89047E-03 Markov E=    -402.4478315     t=   638178.3
Qu     156139 E=     -390.2441192720 steps=  584 RMS= 0.89316E-03 Markov E=    -402.4478315     t=   638180.3
Qu     156140 E=     -387.7587641532 steps=  506 RMS= 0.83873E-03 Markov E=    -402.4478315     t=   638181.8
Qu     156141 E=     -391.1095344595 steps=  526 RMS= 0.85971E-03 Markov E=    -402.4478315     t=   638183.4
Qu     156142 E=     -402.4479017963 steps=  626 RMS= 0.97345E-03 Markov E=    -402.4478315     t=   638185.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156143  did not converge
Qu     156143 E=   605386.6722540200 steps= 5468 RMS= 0.14787E-01 Markov E=    -402.4479018     t=   638210.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156144  did not converge
Qu     156144 E=     -383.1305632369 steps=  994 RMS= 0.11888     Markov E=    -402.4479018     t=   638214.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156145  did not converge
Qu     156145 E=     1599.2447848066 steps=  113 RMS=  9326.0     Markov E=    -402.4479018     t=   638214.9
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     156146 E=     -402.4477953452 steps=  365 RMS= 0.90424E-03 Markov E=    -402.4479018     t=   638215.8
Qu     156147 E=     -390.1311903626 steps=  804 RMS= 0.89219E-03 Markov E=    -402.4477953     t=   638218.7
Qu     156148 E=     -397.1635666823 steps=  474 RMS= 0.86520E-03 Markov E=    -402.4477953     t=   638220.1
Qu     156149 E=     -383.3286363841 steps=  689 RMS= 0.89188E-03 Markov E=    -402.4477953     t=   638222.4
Qu     156150 E=     -398.4840350753 steps=  478 RMS= 0.96159E-03 Markov E=    -402.4477953     t=   638223.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     156151 E=     -402.4505142681 steps=  532 RMS= 0.90632E-03 Markov E=    -402.4477953     t=   638225.5
Qu     156152 E=     -398.4840444356 steps=  387 RMS= 0.90449E-03 Markov E=    -402.4505143     t=   638226.6
Qu     156153 E=     -402.4478103637 steps=  565 RMS= 0.93190E-03 Markov E=    -402.4505143     t=   638228.4
Qu     156154 E=     -402.4792761716 steps=  742 RMS= 0.89531E-03 Markov E=    -402.4478104     t=   638230.9
Qu     156155 E=     -401.7100598447 steps=  759 RMS= 0.81592E-03 Markov E=    -402.4792762     t=   638233.6
Qu     156156 E=     -402.6722508727 steps=  648 RMS= 0.84742E-03 Markov E=    -401.7100598     t=   638235.7
Qu     156157 E=     -396.6542901358 steps=  533 RMS= 0.82073E-03 Markov E=    -402.6722509     t=   638237.3
Qu     156158 E=     -388.7822877457 steps=  505 RMS= 0.99658E-03 Markov E=    -402.6722509     t=   638238.8
Qu     156159 E=     -398.4370001929 steps=  933 RMS= 0.97860E-03 Markov E=    -402.6722509     t=   638242.3
Qu     156160 E=     -394.1168896325 steps=  568 RMS= 0.94612E-03 Markov E=    -402.6722509     t=   638244.1
Qu     156161 E=     -398.2575235151 steps=  403 RMS= 0.86739E-03 Markov E=    -402.6722509     t=   638245.2
Qu     156162 E=     -399.0076993944 steps=  626 RMS= 0.77153E-03 Markov E=    -402.6722509     t=   638247.3
Qu     156163 E=     -402.4478118536 steps=  408 RMS= 0.96836E-03 Markov E=    -402.6722509     t=   638248.4
Qu     156164 E=     -402.4477965602 steps=  402 RMS= 0.97189E-03 Markov E=    -402.4478119     t=   638249.5
Qu     156165 E=     -402.4478340848 steps=  672 RMS= 0.98819E-03 Markov E=    -402.4477966     t=   638251.8
Qu     156166 E=     -402.4477941555 steps=  416 RMS= 0.92265E-03 Markov E=    -402.4478341     t=   638253.0
Qu     156167 E=     -402.4478126859 steps=  491 RMS= 0.68462E-03 Markov E=    -402.4477942     t=   638254.5
Qu     156168 E=     -381.5930514725 steps=  768 RMS= 0.86060E-03 Markov E=    -402.4478127     t=   638257.0
Qu     156169 E=     -402.4448579615 steps=  571 RMS= 0.86873E-03 Markov E=    -402.4478127     t=   638258.8
Qu     156170 E=     -394.1677281845 steps=  467 RMS= 0.81050E-03 Markov E=    -402.4448580     t=   638260.2
Qu     156171 E=     -386.5543674480 steps=  811 RMS= 0.92378E-03 Markov E=    -402.4448580     t=   638263.1
Qu     156172 E=     -404.8042048223 steps=  439 RMS= 0.93162E-03 Markov E=    -402.4448580     t=   638264.3
Qu     156173 E=     -402.0909252653 steps=  619 RMS= 0.82182E-03 Markov E=    -404.8042048     t=   638266.4
Qu     156174 E=     -408.6140262439 steps=  532 RMS= 0.82564E-03 Markov E=    -404.8042048     t=   638268.1
Qu     156175 E=     -401.2476637210 steps=  395 RMS= 0.99590E-03 Markov E=    -408.6140262     t=   638269.1
Qu     156176 E=     -405.8250773423 steps=  489 RMS= 0.87174E-03 Markov E=    -408.6140262     t=   638270.6
Qu     156177 E=     -408.6139860531 steps=  427 RMS= 0.94304E-03 Markov E=    -408.6140262     t=   638271.8
Qu     156178 E=     -375.7927028295 steps= 1094 RMS= 0.86020E-03 Markov E=    -408.6139861     t=   638275.9
Qu     156179 E=     -390.9766809919 steps=  774 RMS= 0.86953E-03 Markov E=    -408.6139861     t=   638278.6
Qu     156180 E=     -405.8250762940 steps=  463 RMS= 0.90084E-03 Markov E=    -408.6139861     t=   638280.0
Qu     156181 E=     -380.9767065208 steps=  739 RMS= 0.82777E-03 Markov E=    -408.6139861     t=   638282.6
Qu     156182 E=     -405.8250718968 steps= 1065 RMS= 0.79849E-03 Markov E=    -408.6139861     t=   638286.5
Qu     156183 E=     -405.2817422930 steps=  444 RMS= 0.77983E-03 Markov E=    -408.6139861     t=   638287.8
Qu     156184 E=     -408.6140339561 steps=  514 RMS= 0.85771E-03 Markov E=    -408.6139861     t=   638289.3
Qu     156185 E=     -393.8897195959 steps=  775 RMS= 0.98587E-03 Markov E=    -408.6140340     t=   638292.0
Qu     156186 E=     -405.8576671555 steps=  443 RMS= 0.74885E-03 Markov E=    -408.6140340     t=   638293.3
Qu     156187 E=     -384.9239152799 steps=  667 RMS= 0.81507E-03 Markov E=    -408.6140340     t=   638295.6
Qu     156188 E=     -408.6140093162 steps=  394 RMS= 0.95709E-03 Markov E=    -408.6140340     t=   638296.6
Qu     156189 E=     -408.6140296145 steps=  399 RMS= 0.88067E-03 Markov E=    -408.6140093     t=   638297.7
Qu     156190 E=     -408.6140268251 steps=  419 RMS= 0.78933E-03 Markov E=    -408.6140296     t=   638298.9
Qu     156191 E=     -386.0313437022 steps=  896 RMS= 0.73842E-03 Markov E=    -408.6140268     t=   638302.0
Qu     156192 E=     -405.8576659812 steps=  606 RMS= 0.99403E-03 Markov E=    -408.6140268     t=   638304.0
Qu     156193 E=     -405.9231309805 steps=  617 RMS= 0.86342E-03 Markov E=    -408.6140268     t=   638306.1
Qu     156194 E=   147684.9037408990 steps= 6633 RMS= 0.59181E-03 Markov E=    -408.6140268     t=   638335.0
Qu     156195 E=     -409.7445587749 steps=  380 RMS= 0.96728E-03 Markov E=    -408.6140268     t=   638336.1
Qu     156196 E=     -393.1116824256 steps=  730 RMS= 0.70913E-03 Markov E=    -409.7445588     t=   638338.6
Qu     156197 E=     -387.4218360946 steps=  666 RMS= 0.93126E-03 Markov E=    -409.7445588     t=   638340.8
Qu     156198 E=     -394.3035698424 steps=  694 RMS= 0.95061E-03 Markov E=    -409.7445588     t=   638343.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156199  did not converge
Qu     156199 E=   605383.1315912833 steps= 9005 RMS= 0.77557E-02 Markov E=    -409.7445588     t=   638384.4
Qu     156200 E=     -389.9180420305 steps=  959 RMS= 0.65330E-03 Markov E=    -409.7445588     t=   638388.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     156201 E=     -405.0528485056 steps=  412 RMS= 0.83129E-03 Markov E=    -409.7445588     t=   638389.3
Qu     156202 E=     -405.8250590310 steps=  519 RMS= 0.85307E-03 Markov E=    -409.7445588     t=   638390.9
Qu     156203 E=     -405.8250513131 steps=  402 RMS= 0.95262E-03 Markov E=    -409.7445588     t=   638392.0
Qu     156204 E=     -405.8251037532 steps=  518 RMS= 0.94721E-03 Markov E=    -405.8250513     t=   638393.6
Qu     156205 E=     -405.8250346939 steps=  350 RMS= 0.83010E-03 Markov E=    -405.8251038     t=   638394.5
Qu     156206 E=     -390.6546580321 steps=  570 RMS= 0.88932E-03 Markov E=    -405.8250347     t=   638396.4
Qu     156207 E=     -401.5049819341 steps=  439 RMS= 0.82917E-03 Markov E=    -405.8250347     t=   638397.6
Qu     156208 E=     -385.7892423862 steps=  829 RMS= 0.94151E-03 Markov E=    -405.8250347     t=   638400.5
WARNING - Quench  156209  did not converge
Qu     156209 E=  1014866.1571137090 steps=10000 RMS= 0.19381     Markov E=    -405.8250347     t=   638445.0
Qu     156210 E=     -405.8250532579 steps=  355 RMS= 0.94851E-03 Markov E=    -405.8250347     t=   638445.9
Qu     156211 E=     -408.6140289647 steps=  489 RMS= 0.85767E-03 Markov E=    -405.8250533     t=   638447.4
Qu     156212 E=     -405.5411685913 steps=  690 RMS= 0.93279E-03 Markov E=    -408.6140290     t=   638449.7
Qu     156213 E=     -408.6140215174 steps=  391 RMS= 0.82016E-03 Markov E=    -408.6140290     t=   638450.7
Qu     156214 E=     -405.8576713029 steps=  511 RMS= 0.62094E-03 Markov E=    -408.6140215     t=   638452.3
Qu     156215 E=     -405.8272333266 steps=  649 RMS= 0.87440E-03 Markov E=    -405.8576713     t=   638454.5
Qu     156216 E=     -405.8250774254 steps=  416 RMS= 0.85925E-03 Markov E=    -405.8272333     t=   638455.6
Qu     156217 E=     -395.1161248391 steps=  459 RMS= 0.94816E-03 Markov E=    -405.8250774     t=   638457.0
Qu     156218 E=     -405.8250785519 steps=  491 RMS= 0.94035E-03 Markov E=    -405.8250774     t=   638458.5
Qu     156219 E=     -394.9102851288 steps=  717 RMS= 0.93398E-03 Markov E=    -405.8250786     t=   638460.9
WARNING - Quench  156220  did not converge
Qu     156220 E=   912848.3489095671 steps=10000 RMS= 0.95660E-01 Markov E=    -405.8250786     t=   638504.4
Qu     156221 E=     -395.8170398447 steps=  677 RMS= 0.98536E-03 Markov E=    -405.8250786     t=   638506.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156222  did not converge
Qu     156222 E=   550044.7195760232 steps= 7743 RMS= 0.11102E-01 Markov E=    -405.8250786     t=   638540.3
Qu     156223 E=     -405.8250434225 steps=  482 RMS= 0.98447E-03 Markov E=    -405.8250786     t=   638541.7
Qu     156224 E=     2985.6038885247 steps=  905 RMS= 0.92784E-03 Markov E=    -405.8250434     t=   638545.0
Qu     156225 E=     -400.3202115212 steps=  515 RMS= 0.93005E-03 Markov E=    -405.8250434     t=   638546.6
Qu     156226 E=     -393.6070289834 steps=  844 RMS= 0.94547E-03 Markov E=    -405.8250434     t=   638549.6
Qu     156227 E=     -395.9910070284 steps=  821 RMS= 0.97774E-03 Markov E=    -405.8250434     t=   638552.5
Qu     156228 E=     -405.8250434142 steps=  476 RMS= 0.94393E-03 Markov E=    -405.8250434     t=   638553.9
Qu     156229 E=     -409.7445825159 steps=  495 RMS= 0.95828E-03 Markov E=    -405.8250434     t=   638555.4
Qu     156230 E=     -385.7890400010 steps=  827 RMS= 0.93293E-03 Markov E=    -409.7445825     t=   638558.2
Qu     156231 E=     -409.7445769378 steps=  390 RMS= 0.82174E-03 Markov E=    -409.7445825     t=   638559.3
Qu     156232 E=     -405.8250585375 steps=  811 RMS= 0.98242E-03 Markov E=    -409.7445769     t=   638562.2
Qu     156233 E=     -393.2830963552 steps=  579 RMS= 0.97168E-03 Markov E=    -409.7445769     t=   638564.0
Qu     156234 E=     -391.1247492031 steps=  752 RMS= 0.81353E-03 Markov E=    -409.7445769     t=   638566.6
Qu     156235 E=     -393.2831563563 steps=  552 RMS= 0.86531E-03 Markov E=    -409.7445769     t=   638568.3
Qu     156236 E=     -386.3877857024 steps=  602 RMS= 0.99152E-03 Markov E=    -409.7445769     t=   638570.2
Qu     156237 E=     -388.7756436898 steps=  783 RMS= 0.90908E-03 Markov E=    -409.7445769     t=   638573.0
Qu     156238 E=     -405.8576632831 steps=  520 RMS= 0.71063E-03 Markov E=    -409.7445769     t=   638574.6
Qu     156239 E=     -405.6495772789 steps=  501 RMS= 0.85262E-03 Markov E=    -409.7445769     t=   638576.1
Qu     156240 E=     -405.8250785659 steps=  431 RMS= 0.92072E-03 Markov E=    -405.6495773     t=   638577.3
Qu     156241 E=     -405.8576741250 steps=  492 RMS= 0.85447E-03 Markov E=    -405.8250786     t=   638578.8
Qu     156242 E=     -381.8749743342 steps=  679 RMS= 0.98478E-03 Markov E=    -405.8576741     t=   638581.1
Qu     156243 E=     -405.8259139449 steps=  779 RMS= 0.43581E-03 Markov E=    -405.8576741     t=   638583.8
Qu     156244 E=     -409.7747090959 steps=  684 RMS= 0.97797E-03 Markov E=    -405.8259139     t=   638586.2
WARNING - Quench  156245  did not converge
Qu     156245 E=   971908.1037494964 steps=10000 RMS= 0.54287     Markov E=    -409.7747091     t=   638630.5
Qu     156246 E=     -401.8620151293 steps=  406 RMS= 0.94183E-03 Markov E=    -409.7747091     t=   638631.6
WARNING - Quench  156247  did not converge
Qu     156247 E=  1003933.0642520320 steps=10000 RMS= 0.13527     Markov E=    -409.7747091     t=   638676.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156248  did not converge
Qu     156248 E=   557872.2592015655 steps= 5516 RMS= 0.24990E-01 Markov E=    -409.7747091     t=   638701.5
Qu     156249 E=     -396.6054205358 steps=  651 RMS= 0.73005E-03 Markov E=    -409.7747091     t=   638703.7
Qu     156250 E=     -377.9797531537 steps=  804 RMS= 0.94529E-03 Markov E=    -409.7747091     t=   638706.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     156251 E=     3281.9094516180 steps=  813 RMS= 0.91529E-03 Markov E=    -409.7747091     t=   638709.1
Qu     156252 E=     -386.1221613261 steps=  719 RMS= 0.81803E-03 Markov E=    -409.7747091     t=   638711.6
Qu     156253 E=     -405.8250694160 steps=  549 RMS= 0.97864E-03 Markov E=    -409.7747091     t=   638713.3
Qu     156254 E=     -409.7445245965 steps=  378 RMS= 0.84638E-03 Markov E=    -409.7747091     t=   638714.3
Qu     156255 E=     -401.0417373577 steps=  552 RMS= 0.93921E-03 Markov E=    -409.7445246     t=   638716.1
Qu     156256 E=     -398.0641459947 steps=  401 RMS= 0.90395E-03 Markov E=    -409.7445246     t=   638717.2
Qu     156257 E=     -409.7445593976 steps=  329 RMS= 0.91306E-03 Markov E=    -409.7445246     t=   638718.0
Qu     156258 E=     -405.8250580150 steps=  458 RMS= 0.90349E-03 Markov E=    -409.7445594     t=   638719.4
Qu     156259 E=     -398.2072439759 steps=  915 RMS= 0.90645E-03 Markov E=    -409.7445594     t=   638722.7
Qu     156260 E=     -409.7445604022 steps=  341 RMS= 0.89109E-03 Markov E=    -409.7445594     t=   638723.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156261  did not converge
Qu     156261 E=  1734949.1607402940 steps= 6974 RMS= 0.43938E-01 Markov E=    -409.7445604     t=   638755.3
WARNING - Quench  156262  did not converge
Qu     156262 E=   919932.8947671114 steps=10000 RMS= 0.34377     Markov E=    -409.7445604     t=   638799.3
Qu     156263 E=     -387.3067265641 steps=  527 RMS= 0.76354E-03 Markov E=    -409.7445604     t=   638800.9
Qu     156264 E=     -388.8132963657 steps=  687 RMS= 0.79891E-03 Markov E=    -409.7445604     t=   638803.2
Qu     156265 E=     -381.6188335069 steps=  648 RMS= 0.82739E-03 Markov E=    -409.7445604     t=   638805.4
Qu     156266 E=     -405.8250696715 steps=  575 RMS= 0.62501E-03 Markov E=    -409.7445604     t=   638807.2
Qu     156267 E=     -388.6848998104 steps=  694 RMS= 0.59815E-03 Markov E=    -409.7445604     t=   638809.6
Qu     156268 E=     -391.4774825911 steps=  487 RMS= 0.97601E-03 Markov E=    -409.7445604     t=   638811.0
Qu     156269 E=     -405.8250472419 steps=  455 RMS= 0.88169E-03 Markov E=    -409.7445604     t=   638812.3
Qu     156270 E=     -401.7804378765 steps=  458 RMS= 0.98649E-03 Markov E=    -409.7445604     t=   638813.7
Qu     156271 E=     -385.9587051099 steps=  957 RMS= 0.86704E-03 Markov E=    -409.7445604     t=   638817.0
Qu     156272 E=     -392.7072917724 steps=  598 RMS= 0.95420E-03 Markov E=    -409.7445604     t=   638819.0
Qu     156273 E=     -405.8272220643 steps=  483 RMS= 0.95617E-03 Markov E=    -409.7445604     t=   638820.4
Qu     156274 E=     -385.6961180367 steps= 1032 RMS= 0.86444E-03 Markov E=    -409.7445604     t=   638824.3
WARNING - Quench  156275  did not converge
Qu     156275 E=   942173.7143003589 steps=10000 RMS=  4.8214     Markov E=    -409.7445604     t=   638868.8
Qu     156276 E=     -405.5470085367 steps=  767 RMS= 0.96810E-03 Markov E=    -409.7445604     t=   638871.4
Qu     156277 E=     -392.0268160307 steps=  767 RMS= 0.83392E-03 Markov E=    -409.7445604     t=   638874.1
Qu     156278 E=     -401.5873485644 steps=  386 RMS= 0.99442E-03 Markov E=    -409.7445604     t=   638875.1
Qu     156279 E=     -393.6886357245 steps=  693 RMS= 0.81158E-03 Markov E=    -409.7445604     t=   638877.5
Qu     156280 E=     -389.3241336776 steps=  759 RMS= 0.92159E-03 Markov E=    -409.7445604     t=   638880.1
Qu     156281 E=     -399.5369448097 steps=  702 RMS= 0.87935E-03 Markov E=    -409.7445604     t=   638882.4
Qu     156282 E=   147673.0654734789 steps= 3906 RMS= 0.92939E-03 Markov E=    -409.7445604     t=   638899.5
Qu     156283 E=     -391.6767532352 steps=  646 RMS= 0.73438E-03 Markov E=    -409.7445604     t=   638901.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156284  did not converge
Qu     156284 E=   407364.6482160094 steps= 5625 RMS= 0.60659E-02 Markov E=    -409.7445604     t=   638927.3
Qu     156285 E=     -395.0457070836 steps=  638 RMS= 0.84647E-03 Markov E=    -409.7445604     t=   638929.4
Qu     156286 E=     -382.7312743402 steps=  797 RMS= 0.85020E-03 Markov E=    -409.7445604     t=   638932.2
Qu     156287 E=     -399.6554280969 steps=  520 RMS= 0.96864E-03 Markov E=    -409.7445604     t=   638933.8
Qu     156288 E=     -386.4421163721 steps=  877 RMS= 0.81379E-03 Markov E=    -409.7445604     t=   638936.9
Qu     156289 E=     -398.1647868186 steps=  702 RMS= 0.98515E-03 Markov E=    -409.7445604     t=   638939.3
Qu     156290 E=     2096.5507543853 steps=  644 RMS= 0.80745E-03 Markov E=    -409.7445604     t=   638941.5
Qu     156291 E=     -409.7445187517 steps=  295 RMS= 0.88398E-03 Markov E=    -409.7445604     t=   638942.2
Qu     156292 E=     -400.8091568956 steps=  450 RMS= 0.90338E-03 Markov E=    -409.7445188     t=   638943.5
Qu     156293 E=     -398.7706270795 steps=  622 RMS= 0.85172E-03 Markov E=    -409.7445188     t=   638945.6
Qu     156294 E=     -409.7445786775 steps=  386 RMS= 0.88528E-03 Markov E=    -409.7445188     t=   638946.7
Qu     156295 E=     -393.8084331129 steps=  804 RMS= 0.50472E-03 Markov E=    -409.7445787     t=   638949.5
Qu     156296 E=     -406.5582301666 steps=  479 RMS= 0.72589E-03 Markov E=    -409.7445787     t=   638951.0
Qu     156297 E=     -393.3717551099 steps=  494 RMS= 0.99589E-03 Markov E=    -409.7445787     t=   638952.4
Qu     156298 E=     -386.9723339516 steps=  819 RMS= 0.88960E-03 Markov E=    -409.7445787     t=   638955.2
Qu     156299 E=     -403.0093867096 steps=  466 RMS= 0.78021E-03 Markov E=    -409.7445787     t=   638956.6
Qu     156300 E=     -400.8091583677 steps=  500 RMS= 0.98180E-03 Markov E=    -409.7445787     t=   638958.1
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156301  did not converge
Qu     156301 E=   414860.3739223650 steps= 6245 RMS= 0.66864E-02 Markov E=    -409.7445787     t=   638986.5
Qu     156302 E=     -395.5816871925 steps=  719 RMS= 0.62081E-03 Markov E=    -409.7445787     t=   638989.0
Qu     156303 E=     -409.7445633030 steps=  383 RMS= 0.71923E-03 Markov E=    -409.7445787     t=   638990.0
Qu     156304 E=     -405.8005106635 steps=  934 RMS= 0.73003E-03 Markov E=    -409.7445633     t=   638993.3
Qu     156305 E=     -394.3580226910 steps=  614 RMS= 0.87693E-03 Markov E=    -409.7445633     t=   638995.4
Qu     156306 E=     -391.3668734825 steps=  715 RMS= 0.96327E-03 Markov E=    -409.7445633     t=   638997.9
Qu     156307 E=     -394.4908090049 steps=  724 RMS= 0.80060E-03 Markov E=    -409.7445633     t=   639000.3
Qu     156308 E=     -390.4686101443 steps=  508 RMS= 0.96000E-03 Markov E=    -409.7445633     t=   639001.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156309  did not converge
Qu     156309 E=     2928.1098347539 steps=  974 RMS= 0.20362E-01 Markov E=    -409.7445633     t=   639005.6
Qu     156310 E=     -404.8042180151 steps=  434 RMS= 0.99343E-03 Markov E=    -409.7445633     t=   639006.9
Qu     156311 E=     2973.6826871509 steps=  836 RMS= 0.89476E-03 Markov E=    -409.7445633     t=   639009.9
Qu     156312 E=     -405.8274502606 steps=  750 RMS= 0.95687E-03 Markov E=    -409.7445633     t=   639012.5
Qu     156313 E=     -395.0569361493 steps=  517 RMS= 0.99922E-03 Markov E=    -409.7445633     t=   639014.1
Qu     156314 E=     -395.4345926997 steps=  475 RMS= 0.83876E-03 Markov E=    -409.7445633     t=   639015.5
Qu     156315 E=     -392.4517861334 steps=  918 RMS= 0.90943E-03 Markov E=    -409.7445633     t=   639018.9
Qu     156316 E=     -405.8250778992 steps=  739 RMS= 0.82814E-03 Markov E=    -409.7445633     t=   639021.5
Qu     156317 E=     -397.8005026189 steps=  507 RMS= 0.81199E-03 Markov E=    -409.7445633     t=   639023.1
Qu     156318 E=     -409.7445795728 steps=  503 RMS= 0.67245E-03 Markov E=    -409.7445633     t=   639024.6
Qu     156319 E=     -408.6140364083 steps=  462 RMS= 0.98833E-03 Markov E=    -409.7445796     t=   639026.0
Qu     156320 E=     -384.7352636297 steps=  778 RMS= 0.78317E-03 Markov E=    -408.6140364     t=   639028.6
Qu     156321 E=     -397.3524566695 steps=  579 RMS= 0.99222E-03 Markov E=    -408.6140364     t=   639030.5
Qu     156322 E=     -408.6140130268 steps=  388 RMS= 0.87803E-03 Markov E=    -408.6140364     t=   639031.6
Qu     156323 E=     -401.4518857261 steps=  629 RMS= 0.87445E-03 Markov E=    -408.6140130     t=   639033.6
Qu     156324 E=     -396.6056115027 steps=  625 RMS= 0.85432E-03 Markov E=    -408.6140130     t=   639035.7
Qu     156325 E=     -391.9993097914 steps=  509 RMS= 0.80030E-03 Markov E=    -408.6140130     t=   639037.2
Qu     156326 E=     -405.8250296859 steps=  479 RMS= 0.95649E-03 Markov E=    -408.6140130     t=   639038.7
Qu     156327 E=     -400.7036917406 steps=  462 RMS= 0.95382E-03 Markov E=    -408.6140130     t=   639040.0
Qu     156328 E=     -405.8576550048 steps=  466 RMS= 0.94504E-03 Markov E=    -408.6140130     t=   639041.4
Qu     156329 E=     -400.4531380173 steps=  342 RMS= 0.92127E-03 Markov E=    -405.8576550     t=   639042.3
Qu     156330 E=     -403.1299317184 steps=  716 RMS= 0.86756E-03 Markov E=    -405.8576550     t=   639044.8
Qu     156331 E=     -405.8576433282 steps=  455 RMS= 0.93651E-03 Markov E=    -405.8576550     t=   639046.1
Qu     156332 E=     -391.4343273155 steps=  569 RMS= 0.96165E-03 Markov E=    -405.8576433     t=   639047.9
Qu     156333 E=     -405.8576153599 steps=  404 RMS= 0.99807E-03 Markov E=    -405.8576433     t=   639049.1
Qu     156334 E=     -392.0927727264 steps=  485 RMS= 0.91809E-03 Markov E=    -405.8576154     t=   639050.5
Qu     156335 E=     -401.0248181984 steps=  534 RMS= 0.84852E-03 Markov E=    -405.8576154     t=   639052.2
Qu     156336 E=     -389.1283426610 steps=  478 RMS= 0.96699E-03 Markov E=    -405.8576154     t=   639053.6
Qu     156337 E=     -408.6139949879 steps=  381 RMS= 0.91946E-03 Markov E=    -405.8576154     t=   639054.6
Qu     156338 E=     -391.0154906987 steps=  576 RMS= 0.82186E-03 Markov E=    -408.6139950     t=   639056.5
Qu     156339 E=     -408.6140256608 steps=  539 RMS= 0.93403E-03 Markov E=    -408.6139950     t=   639058.2
Qu     156340 E=     -395.4482314385 steps=  341 RMS= 0.75863E-03 Markov E=    -408.6140257     t=   639059.1
Qu     156341 E=     -405.8529351785 steps=  652 RMS= 0.97757E-03 Markov E=    -408.6140257     t=   639061.3
Qu     156342 E=     -387.7962682199 steps=  740 RMS= 0.53362E-03 Markov E=    -408.6140257     t=   639063.9
Qu     156343 E=     -387.3445562761 steps=  541 RMS= 0.82084E-03 Markov E=    -408.6140257     t=   639065.6
Qu     156344 E=     -405.8576528523 steps=  647 RMS= 0.81328E-03 Markov E=    -408.6140257     t=   639067.8
Qu     156345 E=     -381.7060176385 steps=  620 RMS= 0.95213E-03 Markov E=    -408.6140257     t=   639069.8
Qu     156346 E=     -408.6140219345 steps=  450 RMS= 0.81638E-03 Markov E=    -408.6140257     t=   639071.1
Qu     156347 E=     -405.8250846372 steps=  490 RMS= 0.99358E-03 Markov E=    -408.6140219     t=   639072.6
Qu     156348 E=     -405.8250587789 steps=  438 RMS= 0.99022E-03 Markov E=    -405.8250846     t=   639073.9
Qu     156349 E=     -395.8967054746 steps=  703 RMS= 0.93626E-03 Markov E=    -405.8250588     t=   639076.3
Qu     156350 E=     -400.4575301040 steps=  494 RMS= 0.97874E-03 Markov E=    -405.8250588     t=   639077.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     156351 E=     -396.3699839593 steps=  978 RMS= 0.79745E-03 Markov E=    -405.8250588     t=   639081.3
Qu     156352 E=     -389.7954514142 steps=  846 RMS= 0.92138E-03 Markov E=    -405.8250588     t=   639084.3
Qu     156353 E=     -409.7445844150 steps=  520 RMS= 0.92592E-03 Markov E=    -405.8250588     t=   639086.0
Qu     156354 E=     -405.8250244464 steps=  471 RMS= 0.97083E-03 Markov E=    -409.7445844     t=   639087.4
Qu     156355 E=     -405.8250537207 steps=  430 RMS= 0.95827E-03 Markov E=    -409.7445844     t=   639088.6
Qu     156356 E=     -409.7445652339 steps=  280 RMS= 0.69389E-03 Markov E=    -409.7445844     t=   639089.3
Qu     156357 E=     -388.6329930015 steps=  594 RMS= 0.92404E-03 Markov E=    -409.7445652     t=   639091.2
Qu     156358 E=     -405.5493858685 steps=  774 RMS= 0.94665E-03 Markov E=    -409.7445652     t=   639093.8
Qu     156359 E=     -409.7445734261 steps=  396 RMS= 0.94894E-03 Markov E=    -409.7445652     t=   639094.9
Qu     156360 E=     -401.4407122174 steps=  578 RMS= 0.93274E-03 Markov E=    -409.7445734     t=   639096.7
Qu     156361 E=     -387.7962702131 steps=  720 RMS= 0.86743E-03 Markov E=    -409.7445734     t=   639099.2
Qu     156362 E=     -405.4910725650 steps=  534 RMS= 0.75276E-03 Markov E=    -409.7445734     t=   639100.9
Qu     156363 E=     -383.0574034609 steps=  687 RMS= 0.93008E-03 Markov E=    -409.7445734     t=   639103.1
Qu     156364 E=     -398.6067923808 steps=  740 RMS= 0.88621E-03 Markov E=    -409.7445734     t=   639105.7
Qu     156365 E=     -405.8250757126 steps=  449 RMS= 0.90888E-03 Markov E=    -409.7445734     t=   639107.0
Qu     156366 E=     -384.1896758852 steps=  768 RMS= 0.92335E-03 Markov E=    -409.7445734     t=   639109.7
Qu     156367 E=     -405.8250861555 steps=  512 RMS= 0.76822E-03 Markov E=    -409.7445734     t=   639111.3
Qu     156368 E=     -395.4225321116 steps=  653 RMS= 0.89749E-03 Markov E=    -409.7445734     t=   639113.5
Qu     156369 E=     -408.6140399657 steps=  463 RMS= 0.81873E-03 Markov E=    -409.7445734     t=   639114.8
Qu     156370 E=     -405.8250559514 steps=  653 RMS= 0.98254E-03 Markov E=    -409.7445734     t=   639117.0
Qu     156371 E=     -400.3200999282 steps=  502 RMS= 0.96283E-03 Markov E=    -409.7445734     t=   639118.6
Qu     156372 E=     -383.1379885348 steps=  728 RMS= 0.66738E-03 Markov E=    -409.7445734     t=   639121.1
Qu     156373 E=     -389.5456783795 steps=  718 RMS= 0.93987E-03 Markov E=    -409.7445734     t=   639123.6
Qu     156374 E=     -386.8628314526 steps=  584 RMS= 0.90987E-03 Markov E=    -409.7445734     t=   639125.4
Qu     156375 E=     -405.8411247467 steps=  838 RMS= 0.97242E-03 Markov E=    -409.7445734     t=   639128.3
Qu     156376 E=     -409.7445757092 steps=  455 RMS= 0.96193E-03 Markov E=    -409.7445734     t=   639129.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156377  did not converge
Qu     156377 E=   560424.3439255117 steps= 7521 RMS= 0.72245E-01 Markov E=    -409.7445757     t=   639162.8
Qu     156378 E=     -391.4098551552 steps=  635 RMS= 0.93622E-03 Markov E=    -409.7445757     t=   639164.9
Qu     156379 E=     -409.7445679333 steps=  555 RMS= 0.96013E-03 Markov E=    -409.7445757     t=   639166.6
Qu     156380 E=     -406.7830996485 steps=  505 RMS= 0.89215E-03 Markov E=    -409.7445679     t=   639168.2
Qu     156381 E=     -405.8250792337 steps=  509 RMS= 0.93882E-03 Markov E=    -409.7445679     t=   639169.7
Qu     156382 E=     -409.7445490471 steps=  349 RMS= 0.90638E-03 Markov E=    -409.7445679     t=   639170.7
Qu     156383 E=     -405.8250790941 steps=  541 RMS= 0.90171E-03 Markov E=    -409.7445490     t=   639172.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156384  did not converge
Qu     156384 E=     -397.2310724110 steps=  992 RMS=  13.624     Markov E=    -409.7445490     t=   639175.9
Qu     156385 E=     -409.7445122610 steps=  354 RMS= 0.93673E-03 Markov E=    -409.7445490     t=   639176.9
Qu     156386 E=     -409.7445446657 steps=  492 RMS= 0.84187E-03 Markov E=    -409.7445123     t=   639178.4
Qu     156387 E=     2916.9387280501 steps=  718 RMS= 0.94836E-03 Markov E=    -409.7445447     t=   639180.9
Qu     156388 E=     -409.7445632603 steps=  409 RMS= 0.95118E-03 Markov E=    -409.7445447     t=   639182.0
Qu     156389 E=     -409.7445568198 steps=  334 RMS= 0.95627E-03 Markov E=    -409.7445633     t=   639182.9
Qu     156390 E=     -394.7281289001 steps=  795 RMS= 0.62705E-03 Markov E=    -409.7445568     t=   639185.7
Qu     156391 E=     -401.4518797841 steps=  649 RMS= 0.86907E-03 Markov E=    -409.7445568     t=   639187.9
Qu     156392 E=     -387.6206613533 steps=  643 RMS= 0.96139E-03 Markov E=    -409.7445568     t=   639190.0
Qu     156393 E=     -398.0641488327 steps=  396 RMS= 0.85498E-03 Markov E=    -409.7445568     t=   639191.1
Qu     156394 E=     -405.8576237813 steps=  506 RMS= 0.72459E-03 Markov E=    -409.7445568     t=   639192.7
Qu     156395 E=     -400.8116890351 steps= 1088 RMS= 0.92204E-03 Markov E=    -409.7445568     t=   639196.5
Qu     156396 E=     -409.7445612369 steps=  426 RMS= 0.98648E-03 Markov E=    -409.7445568     t=   639197.7
Qu     156397 E=     -387.9393243437 steps= 1291 RMS= 0.78656E-03 Markov E=    -409.7445612     t=   639202.7
Qu     156398 E=     -409.6846975361 steps=  454 RMS= 0.96271E-03 Markov E=    -409.7445612     t=   639204.0
Qu     156399 E=     -405.8250824799 steps=  666 RMS= 0.85500E-03 Markov E=    -409.6846975     t=   639206.2
Qu     156400 E=     -408.6140205411 steps=  460 RMS= 0.93267E-03 Markov E=    -405.8250825     t=   639207.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     156401 E=     -405.8576308682 steps=  665 RMS= 0.90536E-03 Markov E=    -408.6140205     t=   639209.9
Qu     156402 E=     -405.9229593986 steps=  878 RMS= 0.99296E-03 Markov E=    -408.6140205     t=   639213.0
Qu     156403 E=     -408.6140350310 steps=  508 RMS= 0.83815E-03 Markov E=    -408.6140205     t=   639214.6
Qu     156404 E=     -396.5202620364 steps=  602 RMS= 0.99400E-03 Markov E=    -408.6140350     t=   639216.5
Qu     156405 E=     -405.8576624095 steps=  591 RMS= 0.88411E-03 Markov E=    -408.6140350     t=   639218.4
Qu     156406 E=     -408.6140114416 steps=  487 RMS= 0.89571E-03 Markov E=    -408.6140350     t=   639219.9
Qu     156407 E=   147611.0029579069 steps= 4518 RMS= 0.81865E-03 Markov E=    -408.6140114     t=   639239.7
Qu     156408 E=     -405.8576230135 steps=  512 RMS= 0.89679E-03 Markov E=    -408.6140114     t=   639241.3
Qu     156409 E=     -408.6140263858 steps=  340 RMS= 0.77262E-03 Markov E=    -408.6140114     t=   639242.2
Qu     156410 E=     -388.6109370373 steps=  749 RMS= 0.74314E-03 Markov E=    -408.6140264     t=   639244.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156411  did not converge
Qu     156411 E=     -392.5369368703 steps=  994 RMS= 0.75598E-01 Markov E=    -408.6140264     t=   639248.6
Qu     156412 E=     -386.6454159541 steps=  680 RMS= 0.73213E-03 Markov E=    -408.6140264     t=   639250.8
Qu     156413 E=     -405.8576267141 steps=  385 RMS= 0.96427E-03 Markov E=    -408.6140264     t=   639251.9
Qu     156414 E=     -405.8583835975 steps=  804 RMS= 0.87220E-03 Markov E=    -408.6140264     t=   639254.7
Qu     156415 E=     -405.8576547278 steps=  475 RMS= 0.94595E-03 Markov E=    -408.6140264     t=   639256.1
Qu     156416 E=     -408.6140270449 steps=  602 RMS= 0.75569E-03 Markov E=    -408.6140264     t=   639258.1
Qu     156417 E=     -399.2215967931 steps=  506 RMS= 0.92416E-03 Markov E=    -408.6140270     t=   639259.6
Qu     156418 E=     -387.9859216923 steps=  750 RMS= 0.87455E-03 Markov E=    -408.6140270     t=   639262.2
Qu     156419 E=     -399.2215669855 steps=  593 RMS= 0.90257E-03 Markov E=    -408.6140270     t=   639264.2
Qu     156420 E=     -405.8250948181 steps=  716 RMS= 0.96258E-03 Markov E=    -408.6140270     t=   639266.7
Qu     156421 E=     -405.4911831259 steps=  473 RMS= 0.90128E-03 Markov E=    -408.6140270     t=   639268.1
Qu     156422 E=     -408.6140232165 steps=  405 RMS= 0.89046E-03 Markov E=    -408.6140270     t=   639269.2
Qu     156423 E=     -408.6140080317 steps=  415 RMS= 0.89674E-03 Markov E=    -408.6140232     t=   639270.4
Qu     156424 E=     -397.3524749744 steps=  610 RMS= 0.82472E-03 Markov E=    -408.6140080     t=   639272.4
Qu     156425 E=     -408.6101836428 steps=  454 RMS= 0.96036E-03 Markov E=    -408.6140080     t=   639273.7
Qu     156426 E=     -387.2771959848 steps=  728 RMS= 0.68358E-03 Markov E=    -408.6101836     t=   639276.2
Qu     156427 E=     -376.7490023988 steps=  700 RMS= 0.94987E-03 Markov E=    -408.6101836     t=   639278.6
Qu     156428 E=     -386.1680334447 steps=  700 RMS= 0.65838E-03 Markov E=    -408.6101836     t=   639281.0
WARNING - Quench  156429  did not converge
Qu     156429 E=  1644862.1664896480 steps=10000 RMS=  1.1027     Markov E=    -408.6101836     t=   639326.1
Qu     156430 E=     -395.4346037622 steps=  619 RMS= 0.85969E-03 Markov E=    -408.6101836     t=   639328.1
Qu     156431 E=     -409.7445587136 steps=  372 RMS= 0.93809E-03 Markov E=    -408.6101836     t=   639329.1
Qu     156432 E=     -405.8250779068 steps=  606 RMS= 0.86691E-03 Markov E=    -409.7445587     t=   639331.1
Qu     156433 E=     -379.5675221795 steps=  788 RMS= 0.87500E-03 Markov E=    -409.7445587     t=   639333.9
Qu     156434 E=     -405.8250656126 steps=  432 RMS= 0.87543E-03 Markov E=    -409.7445587     t=   639335.2
Qu     156435 E=     -397.8004805749 steps=  514 RMS= 0.89014E-03 Markov E=    -409.7445587     t=   639336.8
Qu     156436 E=     -398.9879944042 steps=  468 RMS= 0.72464E-03 Markov E=    -409.7445587     t=   639338.1
Qu     156437 E=     -409.7445797969 steps=  331 RMS= 0.74094E-03 Markov E=    -409.7445587     t=   639339.0
Qu     156438 E=     -405.8250504942 steps=  475 RMS= 0.90295E-03 Markov E=    -409.7445798     t=   639340.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156439  did not converge
Qu     156439 E=   407365.7407654169 steps= 4166 RMS= 0.50406E-02 Markov E=    -409.7445798     t=   639359.2
Qu     156440 E=     -409.7445162257 steps=  328 RMS= 0.98476E-03 Markov E=    -409.7445798     t=   639360.0
Qu     156441 E=     -381.6354526299 steps=  980 RMS= 0.98674E-03 Markov E=    -409.7445162     t=   639363.5
Qu     156442 E=     -409.7445669228 steps=  353 RMS= 0.74693E-03 Markov E=    -409.7445162     t=   639364.4
Qu     156443 E=     -383.5542107723 steps=  779 RMS= 0.93403E-03 Markov E=    -409.7445669     t=   639367.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156444  did not converge
Qu     156444 E=   557871.2561468212 steps= 5289 RMS= 0.78281E-02 Markov E=    -409.7445669     t=   639391.0
Qu     156445 E=     -384.7847412917 steps=  735 RMS= 0.86520E-03 Markov E=    -409.7445669     t=   639393.5
Qu     156446 E=     -409.5888681770 steps=  372 RMS= 0.88395E-03 Markov E=    -409.7445669     t=   639394.5
Qu     156447 E=     -409.5888649230 steps= 1157 RMS= 0.82633E-03 Markov E=    -409.5888682     t=   639398.7
Qu     156448 E=     -397.9774044849 steps=  492 RMS= 0.93917E-03 Markov E=    -409.5888649     t=   639400.2
Qu     156449 E=     -405.6144205158 steps=  463 RMS= 0.90134E-03 Markov E=    -409.5888649     t=   639401.6
Qu     156450 E=     3278.0067004469 steps= 1115 RMS= 0.81253E-03 Markov E=    -409.5888649     t=   639405.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     156451 E=     -397.9773365501 steps=  513 RMS= 0.99691E-03 Markov E=    -409.5888649     t=   639407.3
Qu     156452 E=     -396.4103742045 steps=  693 RMS= 0.97169E-03 Markov E=    -409.5888649     t=   639409.7
Qu     156453 E=     -397.9571129750 steps=  632 RMS= 0.89467E-03 Markov E=    -409.5888649     t=   639411.7
Qu     156454 E=     -405.6144263346 steps=  634 RMS= 0.72157E-03 Markov E=    -409.5888649     t=   639413.8
Qu     156455 E=     -409.5888567969 steps=  403 RMS= 0.85742E-03 Markov E=    -409.5888649     t=   639414.9
Qu     156456 E=     -405.6144151952 steps=  496 RMS= 0.82947E-03 Markov E=    -409.5888568     t=   639416.4
Qu     156457 E=     2088.4475220047 steps=  778 RMS= 0.91786E-03 Markov E=    -409.5888568     t=   639419.1
WARNING - Quench  156458  did not converge
Qu     156458 E=   557880.4294255122 steps=10000 RMS= 0.44986     Markov E=    -409.5888568     t=   639464.3
Qu     156459 E=     -392.6296845982 steps=  636 RMS= 0.78421E-03 Markov E=    -409.5888568     t=   639466.5
Qu     156460 E=     -401.2677017304 steps=  766 RMS= 0.93375E-03 Markov E=    -409.5888568     t=   639469.1
Qu     156461 E=     -391.4595792700 steps=  625 RMS= 0.86032E-03 Markov E=    -409.5888568     t=   639471.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156462  did not converge
Qu     156462 E=  1644847.6149616060 steps= 8055 RMS= 0.47117E-01 Markov E=    -409.5888568     t=   639507.7
Qu     156463 E=     -405.6143873881 steps=  487 RMS= 0.85665E-03 Markov E=    -409.5888568     t=   639509.2
Qu     156464 E=     -408.4665774148 steps=  537 RMS= 0.99938E-03 Markov E=    -409.5888568     t=   639510.8
Qu     156465 E=     3265.6793632200 steps=  534 RMS= 0.80588E-03 Markov E=    -408.4665774     t=   639512.5
Qu     156466 E=     -403.2486933019 steps=  955 RMS= 0.93426E-03 Markov E=    -408.4665774     t=   639516.0
Qu     156467 E=     -402.6849135746 steps=  446 RMS= 0.98405E-03 Markov E=    -408.4665774     t=   639517.3
Qu     156468 E=     -405.6483545193 steps=  819 RMS= 0.97834E-03 Markov E=    -408.4665774     t=   639520.2
Qu     156469 E=     -399.1565280266 steps=  532 RMS= 0.91180E-03 Markov E=    -408.4665774     t=   639521.8
Qu     156470 E=     -408.4665966276 steps=  449 RMS= 0.98196E-03 Markov E=    -408.4665774     t=   639523.1
Qu     156471 E=     -391.3449232126 steps=  594 RMS= 0.92174E-03 Markov E=    -408.4665966     t=   639525.1
Qu     156472 E=     -405.6483463079 steps=  449 RMS= 0.97249E-03 Markov E=    -408.4665966     t=   639526.4
Qu     156473 E=     -405.6144048993 steps=  467 RMS= 0.94835E-03 Markov E=    -408.4665966     t=   639527.8
Qu     156474 E=     -408.4666050586 steps=  445 RMS= 0.88975E-03 Markov E=    -408.4665966     t=   639529.0
Qu     156475 E=     -397.1673221118 steps=  788 RMS= 0.85660E-03 Markov E=    -408.4666051     t=   639531.8
Qu     156476 E=     -408.4665858403 steps=  358 RMS= 0.97505E-03 Markov E=    -408.4666051     t=   639532.8
Qu     156477 E=     -399.0173251370 steps=  821 RMS= 0.90906E-03 Markov E=    -408.4665858     t=   639535.6
WARNING - Quench  156478  did not converge
Qu     156478 E=   602372.6678815364 steps=10000 RMS=  21.006     Markov E=    -408.4665858     t=   639579.0
Qu     156479 E=     -394.5263159232 steps=  764 RMS= 0.99058E-03 Markov E=    -408.4665858     t=   639581.7
Qu     156480 E=     -394.7269394043 steps=  660 RMS= 0.90371E-03 Markov E=    -408.4665858     t=   639584.0
Qu     156481 E=     -403.3903092323 steps=  459 RMS= 0.93146E-03 Markov E=    -408.4665858     t=   639585.3
Qu     156482 E=     -408.4666036542 steps=  476 RMS= 0.90013E-03 Markov E=    -408.4665858     t=   639586.7
Qu     156483 E=     -405.4044043825 steps=  439 RMS= 0.99370E-03 Markov E=    -408.4666037     t=   639588.0
Qu     156484 E=     -400.1971851225 steps=  777 RMS= 0.81364E-03 Markov E=    -405.4044044     t=   639590.8
Qu     156485 E=     -405.4044158331 steps=  445 RMS= 0.97688E-03 Markov E=    -405.4044044     t=   639592.1
Qu     156486 E=     -403.3850536473 steps=  505 RMS= 0.97345E-03 Markov E=    -405.4044158     t=   639593.7
Qu     156487 E=     -402.2594627161 steps=  493 RMS= 0.82117E-03 Markov E=    -405.4044158     t=   639595.2
Qu     156488 E=     -382.0785819743 steps= 1086 RMS= 0.95660E-03 Markov E=    -405.4044158     t=   639599.2
Qu     156489 E=     -400.6261400450 steps=  365 RMS= 0.88039E-03 Markov E=    -405.4044158     t=   639600.2
Qu     156490 E=     -405.4050074578 steps=  553 RMS= 0.91540E-03 Markov E=    -405.4044158     t=   639602.0
Qu     156491 E=     -405.4044056435 steps=  718 RMS= 0.90382E-03 Markov E=    -405.4050075     t=   639604.5
Qu     156492 E=     -405.4198574661 steps=  520 RMS= 0.86327E-03 Markov E=    -405.4044056     t=   639606.1
Qu     156493 E=     -402.5409778393 steps=  757 RMS= 0.88537E-03 Markov E=    -405.4198575     t=   639608.7
WARNING - Quench  156494  did not converge
Qu     156494 E=  1014866.0772095310 steps=10000 RMS= 0.48058     Markov E=    -405.4198575     t=   639654.4
Qu     156495 E=     -400.4911128838 steps=  764 RMS= 0.91418E-03 Markov E=    -405.4198575     t=   639657.1
Qu     156496 E=     -394.6123516635 steps=  892 RMS= 0.88164E-03 Markov E=    -405.4198575     t=   639660.4
Qu     156497 E=     -402.2594583352 steps=  455 RMS= 0.83996E-03 Markov E=    -405.4198575     t=   639661.7
Qu     156498 E=     -395.1517312006 steps=  564 RMS= 0.86854E-03 Markov E=    -405.4198575     t=   639663.5
Qu     156499 E=     -405.4042401730 steps=  464 RMS= 0.98082E-03 Markov E=    -405.4198575     t=   639664.9
Qu     156500 E=     -405.4044337278 steps=  860 RMS= 0.97788E-03 Markov E=    -405.4042402     t=   639668.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     156501 E=     -405.4044119240 steps=  545 RMS= 0.86559E-03 Markov E=    -405.4044337     t=   639670.0
Qu     156502 E=     -371.0393231741 steps=  510 RMS= 0.83499E-03 Markov E=    -405.4044119     t=   639671.5
Qu     156503 E=     -405.4044069305 steps=  490 RMS= 0.98500E-03 Markov E=    -405.4044119     t=   639673.0
Qu     156504 E=     -405.4050104690 steps=  461 RMS= 0.89289E-03 Markov E=    -405.4044069     t=   639674.4
Qu     156505 E=     -394.8508966925 steps=  593 RMS= 0.83717E-03 Markov E=    -405.4050105     t=   639676.4
Qu     156506 E=     -369.9094199569 steps=  903 RMS= 0.87501E-03 Markov E=    -405.4050105     t=   639679.6
Qu     156507 E=     -389.4401893095 steps=  700 RMS= 0.96019E-03 Markov E=    -405.4050105     t=   639682.1
Qu     156508 E=     -387.5854091336 steps=  590 RMS= 0.97573E-03 Markov E=    -405.4050105     t=   639684.0
Qu     156509 E=     -385.2553650209 steps=  755 RMS= 0.96431E-03 Markov E=    -405.4050105     t=   639686.7
Qu     156510 E=     -394.5406154295 steps=  847 RMS= 0.95692E-03 Markov E=    -405.4050105     t=   639689.7
Qu     156511 E=     -388.3438131705 steps=  704 RMS= 0.62487E-03 Markov E=    -405.4050105     t=   639692.2
Qu     156512 E=     -405.4043855601 steps=  356 RMS= 0.92226E-03 Markov E=    -405.4050105     t=   639693.1
Qu     156513 E=     -399.8405637195 steps=  471 RMS= 0.94633E-03 Markov E=    -405.4043856     t=   639694.5
Qu     156514 E=     -405.4043873889 steps=  379 RMS= 0.95220E-03 Markov E=    -405.4043856     t=   639695.6
Qu     156515 E=     -400.6261680771 steps=  423 RMS= 0.94515E-03 Markov E=    -405.4043874     t=   639696.8
Qu     156516 E=     -403.5606419568 steps=  810 RMS= 0.91190E-03 Markov E=    -405.4043874     t=   639699.7
Qu     156517 E=     -403.5606018413 steps=  508 RMS= 0.96817E-03 Markov E=    -403.5606420     t=   639701.3
Qu     156518 E=     2086.7077041037 steps=  570 RMS= 0.93637E-03 Markov E=    -403.5606018     t=   639703.2
Qu     156519 E=     -396.9959449679 steps=  470 RMS= 0.92013E-03 Markov E=    -403.5606018     t=   639704.6
Qu     156520 E=     -394.7405368036 steps=  418 RMS= 0.90707E-03 Markov E=    -403.5606018     t=   639705.8
Qu     156521 E=     -397.1979148197 steps=  662 RMS= 0.85115E-03 Markov E=    -403.5606018     t=   639708.0
Qu     156522 E=     -385.9396838647 steps=  685 RMS= 0.79001E-03 Markov E=    -403.5606018     t=   639710.3
Qu     156523 E=     -402.3399458364 steps=  636 RMS= 0.96672E-03 Markov E=    -403.5606018     t=   639712.4
Qu     156524 E=     -403.5606670777 steps=  600 RMS= 0.99927E-03 Markov E=    -402.3399458     t=   639714.4
Qu     156525 E=     -403.5606401837 steps=  384 RMS= 0.99411E-03 Markov E=    -403.5606671     t=   639715.4
Qu     156526 E=     -382.1363667267 steps=  883 RMS= 0.50738E-03 Markov E=    -403.5606402     t=   639718.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156527  did not converge
Qu     156527 E=  1644847.1761433810 steps= 6505 RMS= 0.30231E-01 Markov E=    -403.5606402     t=   639748.1
Qu     156528 E=     -403.5606405957 steps=  393 RMS= 0.87192E-03 Markov E=    -403.5606402     t=   639749.2
Qu     156529 E=     -383.4820068108 steps=  605 RMS= 0.75198E-03 Markov E=    -403.5606406     t=   639751.2
Qu     156530 E=     -403.5606638433 steps=  464 RMS= 0.79014E-03 Markov E=    -403.5606406     t=   639752.6
Qu     156531 E=     -403.5612830259 steps=  518 RMS= 0.92946E-03 Markov E=    -403.5606638     t=   639754.2
Qu     156532 E=     -403.5606578057 steps=  389 RMS= 0.92460E-03 Markov E=    -403.5612830     t=   639755.2
Qu     156533 E=     -398.5295978766 steps=  461 RMS= 0.88328E-03 Markov E=    -403.5606578     t=   639756.6
Qu     156534 E=     -403.5606586241 steps=  643 RMS= 0.76121E-03 Markov E=    -403.5606578     t=   639758.8
Qu     156535 E=     -396.8963678871 steps=  556 RMS= 0.99709E-03 Markov E=    -403.5606586     t=   639760.6
Qu     156536 E=     -403.5606455150 steps=  359 RMS= 0.82413E-03 Markov E=    -403.5606586     t=   639761.5
Qu     156537 E=     -397.1513668126 steps=  420 RMS= 0.99645E-03 Markov E=    -403.5606455     t=   639762.7
Qu     156538 E=     -403.5608332649 steps=  551 RMS= 0.96081E-03 Markov E=    -403.5606455     t=   639764.4
Qu     156539 E=     -405.6483492480 steps=  408 RMS= 0.87563E-03 Markov E=    -403.5608333     t=   639765.6
Qu     156540 E=     -405.8240078026 steps=  709 RMS= 0.93578E-03 Markov E=    -405.6483492     t=   639768.0
Qu     156541 E=     -405.6144062179 steps=  440 RMS= 0.92622E-03 Markov E=    -405.8240078     t=   639769.3
Qu     156542 E=     -405.6143607610 steps=  580 RMS= 0.95749E-03 Markov E=    -405.6144062     t=   639771.2
Qu     156543 E=     -405.6144050573 steps=  406 RMS= 0.99741E-03 Markov E=    -405.6143608     t=   639772.3
Qu     156544 E=     -400.5833301275 steps=  440 RMS= 0.81137E-03 Markov E=    -405.6144051     t=   639773.6
Qu     156545 E=     -405.6144178652 steps=  465 RMS= 0.87706E-03 Markov E=    -405.6144051     t=   639775.0
Qu     156546 E=     -401.3148078091 steps=  374 RMS= 0.83609E-03 Markov E=    -405.6144179     t=   639776.0
Qu     156547 E=     -405.6148015447 steps=  516 RMS= 0.96646E-03 Markov E=    -405.6144179     t=   639777.6
Qu     156548 E=     -405.6144060872 steps=  374 RMS= 0.63249E-03 Markov E=    -405.6148015     t=   639778.6
Qu     156549 E=     -395.7791323802 steps=  598 RMS= 0.93214E-03 Markov E=    -405.6144061     t=   639780.6
Qu     156550 E=     -405.6144068289 steps=  423 RMS= 0.90487E-03 Markov E=    -405.6144061     t=   639781.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     156551 E=     -405.6144133529 steps=  522 RMS= 0.93260E-03 Markov E=    -405.6144068     t=   639783.4
WARNING - Quench  156552  did not converge
Qu     156552 E=   406935.1479790180 steps=10000 RMS=  1.0020     Markov E=    -405.6144134     t=   639828.9
Qu     156553 E=     -390.9508136455 steps=  838 RMS= 0.72910E-03 Markov E=    -405.6144134     t=   639831.9
Qu     156554 E=     -387.0386686727 steps= 1038 RMS= 0.85492E-03 Markov E=    -405.6144134     t=   639835.8
Qu     156555 E=     -396.5564417055 steps=  435 RMS= 0.90818E-03 Markov E=    -405.6144134     t=   639837.0
Qu     156556 E=     -405.6143639843 steps=  754 RMS= 0.94897E-03 Markov E=    -405.6144134     t=   639839.7
Qu     156557 E=     -391.8235493712 steps=  641 RMS= 0.92423E-03 Markov E=    -405.6143640     t=   639841.8
Qu     156558 E=     -409.5888685439 steps=  417 RMS= 0.90786E-03 Markov E=    -405.6143640     t=   639843.0
Qu     156559 E=     -405.6141646014 steps=  669 RMS= 0.80922E-03 Markov E=    -409.5888685     t=   639845.3
Qu     156560 E=     -409.5888702679 steps=  449 RMS= 0.79844E-03 Markov E=    -409.5888685     t=   639846.6
Qu     156561 E=     -401.2547434135 steps=  662 RMS= 0.73229E-03 Markov E=    -409.5888703     t=   639848.9
Qu     156562 E=     -399.8467362850 steps=  816 RMS= 0.87228E-03 Markov E=    -409.5888703     t=   639851.8
Qu     156563 E=     -391.4595091082 steps=  562 RMS= 0.86199E-03 Markov E=    -409.5888703     t=   639853.6
Qu     156564 E=     -409.5888771434 steps=  491 RMS= 0.99261E-03 Markov E=    -409.5888703     t=   639855.1
Qu     156565 E=     -405.6144146773 steps=  442 RMS= 0.94042E-03 Markov E=    -409.5888771     t=   639856.4
Qu     156566 E=     -405.6144033688 steps=  378 RMS= 0.90678E-03 Markov E=    -405.6144147     t=   639857.4
Qu     156567 E=     -405.6143330012 steps=  617 RMS= 0.98240E-03 Markov E=    -405.6144034     t=   639859.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156568  did not converge
Qu     156568 E=   944308.6979388378 steps=  203 RMS=  148.96     Markov E=    -405.6143330     t=   639860.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     156569 E=     -405.6144165855 steps=  486 RMS= 0.99495E-03 Markov E=    -405.6143330     t=   639862.0
Qu     156570 E=     -405.6144101667 steps=  508 RMS= 0.94894E-03 Markov E=    -405.6144166     t=   639863.6
Qu     156571 E=     -405.6148121031 steps=  605 RMS= 0.69986E-03 Markov E=    -405.6144102     t=   639865.5
Qu     156572 E=     -405.6144051440 steps=  415 RMS= 0.67505E-03 Markov E=    -405.6148121     t=   639866.7
Qu     156573 E=     -405.6143981777 steps=  442 RMS= 0.97223E-03 Markov E=    -405.6144051     t=   639868.0
Qu     156574 E=     -405.6144078741 steps=  436 RMS= 0.68385E-03 Markov E=    -405.6143982     t=   639869.3
Qu     156575 E=     -405.6143821793 steps=  358 RMS= 0.97576E-03 Markov E=    -405.6144079     t=   639870.2
Qu     156576 E=     -401.2547480027 steps=  544 RMS= 0.91491E-03 Markov E=    -405.6143822     t=   639872.0
Qu     156577 E=     -405.6144162481 steps=  431 RMS= 0.78999E-03 Markov E=    -405.6143822     t=   639873.2
Qu     156578 E=     -405.6144024372 steps=  417 RMS= 0.89288E-03 Markov E=    -405.6144162     t=   639874.4
Qu     156579 E=     -405.6143674271 steps=  373 RMS= 0.86546E-03 Markov E=    -405.6144024     t=   639875.4
Qu     156580 E=     -405.6142142178 steps=  691 RMS= 0.99273E-03 Markov E=    -405.6143674     t=   639877.8
Qu     156581 E=     -390.1045536624 steps=  830 RMS= 0.89073E-03 Markov E=    -405.6142142     t=   639880.7
Qu     156582 E=     -383.7968997284 steps=  724 RMS= 0.93829E-03 Markov E=    -405.6142142     t=   639883.2
Qu     156583 E=     -405.6143418889 steps=  495 RMS= 0.89767E-03 Markov E=    -405.6142142     t=   639884.7
Qu     156584 E=     -405.8250449041 steps=  443 RMS= 0.93786E-03 Markov E=    -405.6143419     t=   639886.0
Qu     156585 E=     -409.7445624122 steps=  690 RMS= 0.99265E-03 Markov E=    -405.8250449     t=   639888.4
Qu     156586 E=     -392.0268334177 steps=  751 RMS= 0.67195E-03 Markov E=    -409.7445624     t=   639891.0
Qu     156587 E=     -386.8199197556 steps=  618 RMS= 0.93354E-03 Markov E=    -409.7445624     t=   639893.0
Qu     156588 E=     -405.8250787028 steps=  508 RMS= 0.81829E-03 Markov E=    -409.7445624     t=   639894.5
Qu     156589 E=     -405.8250904587 steps=  998 RMS= 0.91220E-03 Markov E=    -409.7445624     t=   639898.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156590  did not converge
Qu     156590 E=   557866.1782528837 steps= 4171 RMS= 0.66353E-02 Markov E=    -409.7445624     t=   639916.9
Qu     156591 E=     -398.0375387907 steps=  777 RMS= 0.77426E-03 Markov E=    -409.7445624     t=   639919.6
Qu     156592 E=     -393.1116266566 steps=  716 RMS= 0.97673E-03 Markov E=    -409.7445624     t=   639922.0
Qu     156593 E=     -395.6581126252 steps=  796 RMS= 0.66624E-03 Markov E=    -409.7445624     t=   639924.8
Qu     156594 E=     -405.8517710398 steps=  504 RMS= 0.68984E-03 Markov E=    -409.7445624     t=   639926.3
Qu     156595 E=     -409.7445549778 steps=  460 RMS= 0.98665E-03 Markov E=    -409.7445624     t=   639927.7
Qu     156596 E=     -409.7445653996 steps=  347 RMS= 0.80305E-03 Markov E=    -409.7445550     t=   639928.7
Qu     156597 E=     -409.7445432356 steps=  400 RMS= 0.86222E-03 Markov E=    -409.7445654     t=   639929.8
Qu     156598 E=     -409.7445850410 steps=  733 RMS= 0.81316E-03 Markov E=    -409.7445432     t=   639932.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156599  did not converge
Qu     156599 E=   557866.6439573581 steps= 3618 RMS= 0.60804E-02 Markov E=    -409.7445850     t=   639948.6
Qu     156600 E=     -387.2895230046 steps=  652 RMS= 0.84463E-03 Markov E=    -409.7445850     t=   639950.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     156601 E=     -409.7445784241 steps=  347 RMS= 0.80641E-03 Markov E=    -409.7445850     t=   639951.8
Qu     156602 E=     -392.7072914497 steps=  484 RMS= 0.86598E-03 Markov E=    -409.7445784     t=   639953.2
Qu     156603 E=     -405.8250547326 steps=  668 RMS= 0.70698E-03 Markov E=    -409.7445784     t=   639955.5
Qu     156604 E=     -409.7445570549 steps=  343 RMS= 0.96199E-03 Markov E=    -409.7445784     t=   639956.4
Qu     156605 E=     -395.3067884946 steps=  493 RMS= 0.78427E-03 Markov E=    -409.7445571     t=   639957.9
Qu     156606 E=     -408.1310457615 steps=  486 RMS= 0.89457E-03 Markov E=    -409.7445571     t=   639959.4
Qu     156607 E=     -405.4911806625 steps=  428 RMS= 0.97332E-03 Markov E=    -409.7445571     t=   639960.6
Qu     156608 E=     -410.3357765934 steps=  423 RMS= 0.90930E-03 Markov E=    -409.7445571     t=   639961.8
Qu     156609 E=     -406.6468682994 steps=  439 RMS= 0.93742E-03 Markov E=    -410.3357766     t=   639963.1
Qu     156610 E=     -410.3357729949 steps=  364 RMS= 0.94195E-03 Markov E=    -410.3357766     t=   639964.0
Qu     156611 E=     -397.9395300794 steps=  425 RMS= 0.94106E-03 Markov E=    -410.3357730     t=   639965.2
Qu     156612 E=     -386.7611057422 steps=  684 RMS= 0.82329E-03 Markov E=    -410.3357730     t=   639967.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156613  did not converge
Qu     156613 E=   609774.5605393292 steps= 7910 RMS= 0.11702E-01 Markov E=    -410.3357730     t=   640003.6
Qu     156614 E=     -410.3357753600 steps=  344 RMS= 0.97654E-03 Markov E=    -410.3357730     t=   640004.5
Qu     156615 E=     -405.4908483312 steps=  555 RMS= 0.94491E-03 Markov E=    -410.3357754     t=   640006.2
Qu     156616 E=     -405.4911759424 steps=  418 RMS= 0.82605E-03 Markov E=    -410.3357754     t=   640007.4
Qu     156617 E=     -410.3357887245 steps=  413 RMS= 0.66743E-03 Markov E=    -410.3357754     t=   640008.6
Qu     156618 E=     -395.9539655776 steps=  495 RMS= 0.89351E-03 Markov E=    -410.3357887     t=   640010.1
Qu     156619 E=     -382.0432035875 steps=  739 RMS= 0.96532E-03 Markov E=    -410.3357887     t=   640012.6
Qu     156620 E=     -394.8177426153 steps=  819 RMS= 0.87304E-03 Markov E=    -410.3357887     t=   640015.4
Qu     156621 E=     -405.5979713395 steps=  468 RMS= 0.91033E-03 Markov E=    -410.3357887     t=   640016.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156622  did not converge
Qu     156622 E=   401907.4344064093 steps= 9372 RMS= 0.77151E-02 Markov E=    -410.3357887     t=   640059.3
Qu     156623 E=     -405.4920856440 steps=  681 RMS= 0.93599E-03 Markov E=    -410.3357887     t=   640061.6
Qu     156624 E=     -410.3357808240 steps=  320 RMS= 0.78607E-03 Markov E=    -410.3357887     t=   640062.4
Qu     156625 E=     -402.9558199032 steps=  550 RMS= 0.96604E-03 Markov E=    -410.3357808     t=   640064.2
Qu     156626 E=     -400.8091438851 steps=  509 RMS= 0.96974E-03 Markov E=    -410.3357808     t=   640065.8
Qu     156627 E=     -393.2020033939 steps=  659 RMS= 0.78260E-03 Markov E=    -410.3357808     t=   640068.0
Qu     156628 E=     -397.9395353393 steps=  503 RMS= 0.81322E-03 Markov E=    -410.3357808     t=   640069.5
Qu     156629 E=     -405.4911355928 steps=  489 RMS= 0.91546E-03 Markov E=    -410.3357808     t=   640071.0
Qu     156630 E=     -410.3358190731 steps=  561 RMS= 0.96803E-03 Markov E=    -410.3357808     t=   640072.8
Qu     156631 E=     -367.9378676770 steps=  473 RMS= 0.98915E-03 Markov E=    -410.3358191     t=   640074.2
Qu     156632 E=     -389.9422924563 steps=  527 RMS= 0.83289E-03 Markov E=    -410.3358191     t=   640075.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156633  did not converge
Qu     156633 E=   407365.0480677781 steps= 7596 RMS= 0.28901E-02 Markov E=    -410.3358191     t=   640110.4
Qu     156634 E=     -399.8773931595 steps=  486 RMS= 0.87140E-03 Markov E=    -410.3358191     t=   640111.9
Qu     156635 E=     -405.4911744104 steps=  453 RMS= 0.98254E-03 Markov E=    -410.3358191     t=   640113.6
Qu     156636 E=     -410.3357604973 steps=  307 RMS= 0.82336E-03 Markov E=    -410.3358191     t=   640114.3
Qu     156637 E=     -397.9395196716 steps=  400 RMS= 0.76026E-03 Markov E=    -410.3357605     t=   640115.4
Qu     156638 E=     -405.4911800434 steps=  409 RMS= 0.89807E-03 Markov E=    -410.3357605     t=   640116.6
Qu     156639 E=     -405.4911607074 steps=  393 RMS= 0.98499E-03 Markov E=    -410.3357605     t=   640117.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156640  did not converge
Qu     156640 E=     2940.1034371743 steps=  996 RMS= 0.10213E-01 Markov E=    -410.3357605     t=   640121.2
Qu     156641 E=     -399.6882596151 steps=  757 RMS= 0.90245E-03 Markov E=    -410.3357605     t=   640123.9
Qu     156642 E=     -399.6885110139 steps=  893 RMS= 0.70182E-03 Markov E=    -410.3357605     t=   640127.2
Qu     156643 E=     -391.6200290766 steps=  864 RMS= 0.91221E-03 Markov E=    -410.3357605     t=   640130.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156644  did not converge
Qu     156644 E=     -391.9444295880 steps=  995 RMS= 0.37209E-02 Markov E=    -410.3357605     t=   640134.1
Qu     156645 E=     -405.4911622440 steps=  544 RMS= 0.96474E-03 Markov E=    -410.3357605     t=   640135.8
Qu     156646 E=     -405.4911848816 steps=  561 RMS= 0.83390E-03 Markov E=    -410.3357605     t=   640137.6
Qu     156647 E=     -410.3357783883 steps=  304 RMS= 0.93669E-03 Markov E=    -410.3357605     t=   640138.3
Qu     156648 E=     -396.5381034154 steps=  800 RMS= 0.79660E-03 Markov E=    -410.3357784     t=   640141.2
Qu     156649 E=     -410.3357735875 steps=  345 RMS= 0.98864E-03 Markov E=    -410.3357784     t=   640142.1
Qu     156650 E=     -405.4911811734 steps=  462 RMS= 0.97874E-03 Markov E=    -410.3357736     t=   640143.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     156651 E=     -401.8534582793 steps=  507 RMS= 0.91062E-03 Markov E=    -410.3357736     t=   640145.1
Qu     156652 E=     -410.3357812531 steps=  313 RMS= 0.87192E-03 Markov E=    -410.3357736     t=   640145.9
Qu     156653 E=     -405.4910997774 steps=  511 RMS= 0.99323E-03 Markov E=    -410.3357813     t=   640147.5
Qu     156654 E=     -405.4911737003 steps=  582 RMS= 0.91593E-03 Markov E=    -410.3357813     t=   640149.4
Qu     156655 E=     -397.9395080334 steps=  414 RMS= 0.91218E-03 Markov E=    -410.3357813     t=   640150.5
Qu     156656 E=     -410.3357651695 steps=  317 RMS= 0.95582E-03 Markov E=    -410.3357813     t=   640151.4
Qu     156657 E=     -410.3360107322 steps=  869 RMS= 0.87596E-03 Markov E=    -410.3357652     t=   640154.4
Qu     156658 E=     -363.3517683555 steps=  412 RMS= 0.95515E-03 Markov E=    -410.3360107     t=   640155.6
Qu     156659 E=     -392.9994256493 steps=  570 RMS= 0.91183E-03 Markov E=    -410.3360107     t=   640157.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156660  did not converge
Qu     156660 E=   557866.6383661414 steps= 3797 RMS= 0.15033E-01 Markov E=    -410.3360107     t=   640174.4
Qu     156661 E=     -405.4911814692 steps=  649 RMS= 0.69564E-03 Markov E=    -410.3360107     t=   640176.6
Qu     156662 E=     -383.5032738979 steps=  743 RMS= 0.97193E-03 Markov E=    -410.3360107     t=   640179.2
Qu     156663 E=     -410.3357615406 steps=  329 RMS= 0.92785E-03 Markov E=    -410.3360107     t=   640180.0
Qu     156664 E=     -405.4581775045 steps=  904 RMS= 0.92364E-03 Markov E=    -410.3357615     t=   640183.3
Qu     156665 E=     -394.5174299521 steps=  684 RMS= 0.70348E-03 Markov E=    -410.3357615     t=   640185.7
Qu     156666 E=     -391.4727752586 steps=  536 RMS= 0.90753E-03 Markov E=    -410.3357615     t=   640187.4
Qu     156667 E=     -405.4911268677 steps=  410 RMS= 0.86700E-03 Markov E=    -410.3357615     t=   640188.6
Qu     156668 E=     -405.4911717067 steps=  578 RMS= 0.80841E-03 Markov E=    -410.3357615     t=   640190.5
Qu     156669 E=     -394.7289909254 steps=  758 RMS= 0.74260E-03 Markov E=    -410.3357615     t=   640193.0
Qu     156670 E=     -396.0574221123 steps=  873 RMS= 0.90068E-03 Markov E=    -410.3357615     t=   640196.2
Qu     156671 E=     -410.3357287538 steps=  471 RMS= 0.96168E-03 Markov E=    -410.3357615     t=   640197.5
Qu     156672 E=     -410.3357722794 steps=  411 RMS= 0.97889E-03 Markov E=    -410.3357288     t=   640198.7
Qu     156673 E=     -410.3357906157 steps=  761 RMS= 0.93081E-03 Markov E=    -410.3357723     t=   640201.4
Qu     156674 E=     -410.3336050786 steps=  680 RMS= 0.97969E-03 Markov E=    -410.3357906     t=   640203.7
Qu     156675 E=     -388.9099188573 steps=  760 RMS= 0.80238E-03 Markov E=    -410.3336051     t=   640206.4
Qu     156676 E=     -405.4909834273 steps=  576 RMS= 0.84696E-03 Markov E=    -410.3336051     t=   640208.2
Qu     156677 E=     -410.3357574684 steps=  603 RMS= 0.92098E-03 Markov E=    -410.3336051     t=   640210.2
Qu     156678 E=     -400.4190729517 steps=  718 RMS= 0.93541E-03 Markov E=    -410.3357575     t=   640212.7
Qu     156679 E=     -392.5047907093 steps=  766 RMS= 0.91201E-03 Markov E=    -410.3357575     t=   640215.3
Qu     156680 E=     -409.7445283140 steps=  735 RMS= 0.75775E-03 Markov E=    -410.3357575     t=   640217.9
Qu     156681 E=     -409.7369876828 steps=  931 RMS= 0.82687E-03 Markov E=    -409.7445283     t=   640221.3
Qu     156682 E=     -409.7445580118 steps=  309 RMS= 0.99483E-03 Markov E=    -409.7369877     t=   640222.1
Qu     156683 E=     -405.8250553067 steps=  646 RMS= 0.94297E-03 Markov E=    -409.7445580     t=   640224.2
Qu     156684 E=     -405.8250817058 steps=  641 RMS= 0.89416E-03 Markov E=    -409.7445580     t=   640226.4
Qu     156685 E=     -393.2831588999 steps=  565 RMS= 0.95073E-03 Markov E=    -409.7445580     t=   640228.2
Qu     156686 E=     -405.8250661073 steps=  453 RMS= 0.96801E-03 Markov E=    -409.7445580     t=   640229.5
Qu     156687 E=     -409.7445554639 steps=  339 RMS= 0.93624E-03 Markov E=    -409.7445580     t=   640230.4
Qu     156688 E=     -395.4345802561 steps=  520 RMS= 0.99678E-03 Markov E=    -409.7445555     t=   640232.0
Qu     156689 E=     -409.7445528537 steps=  454 RMS= 0.99207E-03 Markov E=    -409.7445555     t=   640233.3
Qu     156690 E=     -398.0641399640 steps=  363 RMS= 0.82328E-03 Markov E=    -409.7445529     t=   640234.3
Qu     156691 E=     -398.0641435537 steps=  518 RMS= 0.94019E-03 Markov E=    -409.7445529     t=   640235.8
Qu     156692 E=     -408.6140218323 steps=  497 RMS= 0.90694E-03 Markov E=    -409.7445529     t=   640237.4
Qu     156693 E=     -408.6140145454 steps=  387 RMS= 0.90407E-03 Markov E=    -408.6140218     t=   640238.4
Qu     156694 E=     -408.6139968540 steps=  325 RMS= 0.95946E-03 Markov E=    -408.6140145     t=   640239.3
Qu     156695 E=     2103.1557204379 steps=  939 RMS= 0.91057E-03 Markov E=    -408.6139969     t=   640242.7
Qu     156696 E=     -391.1387236142 steps=  602 RMS= 0.87572E-03 Markov E=    -408.6139969     t=   640244.6
Qu     156697 E=     -388.4762041372 steps=  789 RMS= 0.99811E-03 Markov E=    -408.6139969     t=   640247.4
Qu     156698 E=     -405.8583491566 steps=  784 RMS= 0.85976E-03 Markov E=    -408.6139969     t=   640250.2
Qu     156699 E=     -405.8576459675 steps=  509 RMS= 0.94838E-03 Markov E=    -405.8583492     t=   640251.7
Qu     156700 E=     -405.8576411413 steps=  405 RMS= 0.97465E-03 Markov E=    -405.8576460     t=   640252.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     156701 E=     -405.8576470388 steps=  383 RMS= 0.87581E-03 Markov E=    -405.8576411     t=   640254.0
Qu     156702 E=     -405.8576420271 steps=  344 RMS= 0.88384E-03 Markov E=    -405.8576470     t=   640254.9
Qu     156703 E=     -408.6140098999 steps=  420 RMS= 0.97027E-03 Markov E=    -405.8576420     t=   640256.1
Qu     156704 E=     -408.6140323672 steps=  476 RMS= 0.92846E-03 Markov E=    -408.6140099     t=   640257.5
Qu     156705 E=     -405.8576525173 steps=  779 RMS= 0.95160E-03 Markov E=    -408.6140324     t=   640260.2
Qu     156706 E=     -408.6139730976 steps=  336 RMS= 0.95637E-03 Markov E=    -408.6140324     t=   640261.1
Qu     156707 E=     -398.4839886665 steps=  493 RMS= 0.93278E-03 Markov E=    -408.6139731     t=   640262.6
Qu     156708 E=     -405.9518560630 steps=  588 RMS= 0.86833E-03 Markov E=    -408.6139731     t=   640264.5
Qu     156709 E=     -398.6039811826 steps=  684 RMS= 0.88608E-03 Markov E=    -408.6139731     t=   640266.9
Qu     156710 E=     -405.8576550115 steps=  647 RMS= 0.88054E-03 Markov E=    -408.6139731     t=   640269.1
Qu     156711 E=     -408.6140089598 steps=  362 RMS= 0.98756E-03 Markov E=    -408.6139731     t=   640270.1
Qu     156712 E=     -387.2183976936 steps=  705 RMS= 0.77880E-03 Markov E=    -408.6140090     t=   640272.5
Qu     156713 E=     -409.9812735595 steps=  393 RMS= 0.96016E-03 Markov E=    -408.6140090     t=   640273.7
Qu     156714 E=     -405.2204899520 steps=  385 RMS= 0.65374E-03 Markov E=    -409.9812736     t=   640274.9
Qu     156715 E=     -379.9703957151 steps=  813 RMS= 0.90051E-03 Markov E=    -405.2204900     t=   640278.4
Qu     156716 E=     -405.2215679252 steps=  442 RMS= 0.96938E-03 Markov E=    -405.2204900     t=   640279.9
Qu     156717 E=     -409.9812868942 steps=  475 RMS= 0.93717E-03 Markov E=    -405.2215679     t=   640281.5
Qu     156718 E=     -389.0743866129 steps=  572 RMS= 0.93831E-03 Markov E=    -409.9812869     t=   640283.7
Qu     156719 E=     -391.5678431984 steps=  726 RMS= 0.81321E-03 Markov E=    -409.9812869     t=   640286.6
Qu     156720 E=     -405.4916326451 steps=  538 RMS= 0.78909E-03 Markov E=    -409.9812869     t=   640288.6
Qu     156721 E=     -387.8064243991 steps=  772 RMS= 0.78109E-03 Markov E=    -409.9812869     t=   640291.8
Qu     156722 E=     -399.6882839900 steps=  810 RMS= 0.95750E-03 Markov E=    -409.9812869     t=   640295.3
Qu     156723 E=     -389.1657062594 steps=  758 RMS= 0.91421E-03 Markov E=    -409.9812869     t=   640298.4
Qu     156724 E=     -409.9812697086 steps=  347 RMS= 0.78242E-03 Markov E=    -409.9812869     t=   640299.4
Qu     156725 E=     -404.6206239205 steps=  723 RMS= 0.96385E-03 Markov E=    -409.9812697     t=   640301.8
Qu     156726 E=     -396.2598540355 steps=  412 RMS= 0.93510E-03 Markov E=    -409.9812697     t=   640303.0
Qu     156727 E=     -405.2204977118 steps=  407 RMS= 0.86485E-03 Markov E=    -409.9812697     t=   640304.1
Qu     156728 E=     -410.0000923825 steps=  699 RMS= 0.97785E-03 Markov E=    -409.9812697     t=   640306.5
Qu     156729 E=     -398.0964964682 steps=  444 RMS= 0.97172E-03 Markov E=    -410.0000924     t=   640307.8
Qu     156730 E=     -405.2205085777 steps=  594 RMS= 0.98668E-03 Markov E=    -410.0000924     t=   640309.7
Qu     156731 E=     -409.9812837007 steps=  359 RMS= 0.98321E-03 Markov E=    -410.0000924     t=   640310.7
Qu     156732 E=     -405.2204864936 steps=  455 RMS= 0.92666E-03 Markov E=    -409.9812837     t=   640312.0
Qu     156733 E=     -400.1116588055 steps=  478 RMS= 0.86823E-03 Markov E=    -409.9812837     t=   640313.4
Qu     156734 E=     -405.4912517143 steps=  517 RMS= 0.81575E-03 Markov E=    -409.9812837     t=   640315.0
Qu     156735 E=     -387.0507345222 steps=  758 RMS= 0.88417E-03 Markov E=    -409.9812837     t=   640317.7
Qu     156736 E=     -399.5686230956 steps=  562 RMS= 0.90309E-03 Markov E=    -409.9812837     t=   640319.5
Qu     156737 E=     -399.8016307253 steps=  566 RMS= 0.83123E-03 Markov E=    -409.9812837     t=   640321.3
Qu     156738 E=     -409.9812647728 steps=  325 RMS= 0.89439E-03 Markov E=    -409.9812837     t=   640322.1
Qu     156739 E=     -399.8016194471 steps=  375 RMS= 0.95642E-03 Markov E=    -409.9812648     t=   640323.1
Qu     156740 E=     -405.4002746898 steps=  733 RMS= 0.79508E-03 Markov E=    -409.9812648     t=   640325.6
Qu     156741 E=     -391.6336735412 steps=  760 RMS= 0.96533E-03 Markov E=    -409.9812648     t=   640328.3
Qu     156742 E=     -383.6803432467 steps=  908 RMS= 0.52743E-03 Markov E=    -409.9812648     t=   640331.6
Qu     156743 E=     -394.4555050685 steps=  540 RMS= 0.85557E-03 Markov E=    -409.9812648     t=   640333.3
Qu     156744 E=     -399.8016186774 steps=  404 RMS= 0.92889E-03 Markov E=    -409.9812648     t=   640334.4
Qu     156745 E=     -405.2204953027 steps=  486 RMS= 0.83897E-03 Markov E=    -409.9812648     t=   640335.9
Qu     156746 E=     -405.2204688001 steps=  411 RMS= 0.94962E-03 Markov E=    -409.9812648     t=   640337.0
Qu     156747 E=     -395.7449164298 steps=  683 RMS= 0.99271E-03 Markov E=    -409.9812648     t=   640339.4
Qu     156748 E=     -398.1190687195 steps=  630 RMS= 0.71629E-03 Markov E=    -409.9812648     t=   640341.4
Qu     156749 E=     -399.5662539349 steps=  433 RMS= 0.95935E-03 Markov E=    -409.9812648     t=   640342.7
Qu     156750 E=     -393.5272824702 steps=  475 RMS= 0.98793E-03 Markov E=    -409.9812648     t=   640344.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     156751 E=     -399.5662822327 steps=  501 RMS= 0.82747E-03 Markov E=    -409.9812648     t=   640345.7
Qu     156752 E=     -398.1303240267 steps=  419 RMS= 0.91685E-03 Markov E=    -409.9812648     t=   640346.8
Qu     156753 E=     -401.9291543857 steps=  387 RMS= 0.68418E-03 Markov E=    -409.9812648     t=   640347.9
Qu     156754 E=     -399.8016241672 steps=  382 RMS= 0.83811E-03 Markov E=    -409.9812648     t=   640349.0
Qu     156755 E=     -405.4910613717 steps=  556 RMS= 0.96167E-03 Markov E=    -409.9812648     t=   640350.7
Qu     156756 E=     -409.9812907476 steps=  560 RMS= 0.98343E-03 Markov E=    -409.9812648     t=   640352.5
Qu     156757 E=     -405.3299914154 steps=  591 RMS= 0.92522E-03 Markov E=    -409.9812907     t=   640354.4
Qu     156758 E=     2917.2096513081 steps=  790 RMS= 0.97961E-03 Markov E=    -409.9812907     t=   640357.2
Qu     156759 E=     -388.4836773503 steps=  442 RMS= 0.99241E-03 Markov E=    -409.9812907     t=   640358.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156760  did not converge
Qu     156760 E=   550039.7706757433 steps= 8377 RMS= 0.84630E-01 Markov E=    -409.9812907     t=   640395.5
Qu     156761 E=     -406.9037655828 steps=  543 RMS= 0.53027E-03 Markov E=    -409.9812907     t=   640397.2
Qu     156762 E=     -409.9812997552 steps= 1097 RMS= 0.69147E-03 Markov E=    -409.9812907     t=   640401.3
Qu     156763 E=     -403.4798097125 steps=  737 RMS= 0.84441E-03 Markov E=    -409.9812998     t=   640403.7
Qu     156764 E=     -392.0290486902 steps=  566 RMS= 0.96895E-03 Markov E=    -409.9812998     t=   640405.5
Qu     156765 E=     -405.4911817893 steps=  459 RMS= 0.72062E-03 Markov E=    -409.9812998     t=   640406.9
Qu     156766 E=     2091.8495415328 steps=  746 RMS= 0.86317E-03 Markov E=    -409.9812998     t=   640409.4
Qu     156767 E=     -409.9812242812 steps=  599 RMS= 0.96464E-03 Markov E=    -409.9812998     t=   640411.4
Qu     156768 E=     -388.3128057027 steps=  735 RMS= 0.93417E-03 Markov E=    -409.9812243     t=   640413.9
Qu     156769 E=     -380.2981222966 steps=  673 RMS= 0.98059E-03 Markov E=    -409.9812243     t=   640416.2
Qu     156770 E=     -400.2353852927 steps=  311 RMS= 0.86430E-03 Markov E=    -409.9812243     t=   640417.0
Qu     156771 E=     -405.2204997508 steps=  455 RMS= 0.84586E-03 Markov E=    -409.9812243     t=   640418.4
WARNING - Quench  156772  did not converge
Qu     156772 E=   940233.4512925141 steps=10000 RMS=  1.1503     Markov E=    -409.9812243     t=   640463.4
Qu     156773 E=     -394.5101636670 steps=  502 RMS= 0.78486E-03 Markov E=    -409.9812243     t=   640465.0
Qu     156774 E=     -409.9812467888 steps=  352 RMS= 0.88522E-03 Markov E=    -409.9812243     t=   640465.9
Qu     156775 E=     -401.9291525342 steps=  396 RMS= 0.81221E-03 Markov E=    -409.9812468     t=   640467.0
Qu     156776 E=     -399.8016112089 steps=  392 RMS= 0.80873E-03 Markov E=    -409.9812468     t=   640468.1
Qu     156777 E=     -410.3357739679 steps=  573 RMS= 0.92040E-03 Markov E=    -409.9812468     t=   640470.0
Qu     156778 E=     -400.4134632348 steps=  711 RMS= 0.84231E-03 Markov E=    -410.3357740     t=   640472.4
Qu     156779 E=     -382.7429314492 steps=  702 RMS= 0.64043E-03 Markov E=    -410.3357740     t=   640474.7
Qu     156780 E=     -410.3357324054 steps=  330 RMS= 0.88109E-03 Markov E=    -410.3357740     t=   640475.6
Qu     156781 E=     -397.9395128778 steps=  389 RMS= 0.82348E-03 Markov E=    -410.3357324     t=   640476.7
Qu     156782 E=     -409.9812825243 steps=  468 RMS= 0.83196E-03 Markov E=    -410.3357324     t=   640478.1
Qu     156783 E=     -399.2927588401 steps=  402 RMS= 0.87366E-03 Markov E=    -409.9812825     t=   640479.2
Qu     156784 E=     -383.9020893605 steps=  487 RMS= 0.90088E-03 Markov E=    -409.9812825     t=   640480.6
Qu     156785 E=     -409.9812413683 steps=  357 RMS= 0.99822E-03 Markov E=    -409.9812825     t=   640481.6
Qu     156786 E=     -375.3315945067 steps=  585 RMS= 0.90901E-03 Markov E=    -409.9812414     t=   640483.5
Qu     156787 E=     -387.0846229981 steps=  747 RMS= 0.74732E-03 Markov E=    -409.9812414     t=   640486.1
Qu     156788 E=     -405.2204902397 steps=  413 RMS= 0.99371E-03 Markov E=    -409.9812414     t=   640487.2
Qu     156789 E=     -405.6244279031 steps=  556 RMS= 0.92231E-03 Markov E=    -409.9812414     t=   640489.0
Qu     156790 E=     -405.4954797038 steps=  558 RMS= 0.93157E-03 Markov E=    -409.9812414     t=   640490.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156791  did not converge
Qu     156791 E=   418582.5520261916 steps= 5714 RMS= 0.24492E-01 Markov E=    -409.9812414     t=   640516.6
Qu     156792 E=     -409.9812630373 steps=  391 RMS= 0.96289E-03 Markov E=    -409.9812414     t=   640517.7
Qu     156793 E=     -405.2204301868 steps=  416 RMS= 0.97115E-03 Markov E=    -409.9812630     t=   640518.8
Qu     156794 E=     -409.9813097593 steps=  515 RMS= 0.89664E-03 Markov E=    -409.9812630     t=   640520.4
Qu     156795 E=     -409.9812671539 steps=  364 RMS= 0.78477E-03 Markov E=    -409.9813098     t=   640521.4
Qu     156796 E=     -405.2204792015 steps=  400 RMS= 0.96170E-03 Markov E=    -409.9812672     t=   640522.5
Qu     156797 E=     -409.9813224456 steps=  555 RMS= 0.86625E-03 Markov E=    -409.9812672     t=   640524.3
Qu     156798 E=     -410.3357716346 steps=  395 RMS= 0.93739E-03 Markov E=    -409.9813224     t=   640525.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156799  did not converge
Qu     156799 E=   407365.0480246735 steps= 5628 RMS= 0.31610E-02 Markov E=    -410.3357716     t=   640551.3
Qu     156800 E=     -410.3357641689 steps=  366 RMS= 0.84810E-03 Markov E=    -410.3357716     t=   640552.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     156801 E=     -402.2130220227 steps=  559 RMS= 0.94915E-03 Markov E=    -410.3357642     t=   640554.2
Qu     156802 E=     -405.4911370267 steps=  456 RMS= 0.81326E-03 Markov E=    -410.3357642     t=   640555.5
Qu     156803 E=     -405.4911583752 steps=  571 RMS= 0.88573E-03 Markov E=    -410.3357642     t=   640557.4
Qu     156804 E=     -405.4911588427 steps=  501 RMS= 0.94747E-03 Markov E=    -410.3357642     t=   640558.9
Qu     156805 E=     -410.3357596049 steps=  463 RMS= 0.94606E-03 Markov E=    -410.3357642     t=   640560.3
Qu     156806 E=     -397.9396048974 steps=  469 RMS= 0.98278E-03 Markov E=    -410.3357596     t=   640561.7
Qu     156807 E=     -405.4911660695 steps=  419 RMS= 0.85087E-03 Markov E=    -410.3357596     t=   640562.9
Qu     156808 E=     -410.3357919107 steps=  495 RMS= 0.91942E-03 Markov E=    -410.3357596     t=   640564.4
Qu     156809 E=     -394.3619427510 steps=  491 RMS= 0.87202E-03 Markov E=    -410.3357919     t=   640565.9
Qu     156810 E=     -407.2278126282 steps=  379 RMS= 0.86983E-03 Markov E=    -410.3357919     t=   640566.9
Qu     156811 E=     -405.4958887888 steps=  588 RMS= 0.95483E-03 Markov E=    -410.3357919     t=   640568.7
Qu     156812 E=     -407.2278369821 steps=  386 RMS= 0.88526E-03 Markov E=    -410.3357919     t=   640569.8
Qu     156813 E=     -396.3831876560 steps=  355 RMS= 0.92433E-03 Markov E=    -410.3357919     t=   640570.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156814  did not converge
Qu     156814 E=  1032266.0391221760 steps= 7170 RMS= 0.11861E-01 Markov E=    -410.3357919     t=   640603.4
Qu     156815 E=     -389.9593218336 steps=  607 RMS= 0.96873E-03 Markov E=    -410.3357919     t=   640605.4
Qu     156816 E=     -405.4911582534 steps=  436 RMS= 0.75168E-03 Markov E=    -410.3357919     t=   640606.6
Qu     156817 E=     -405.4911839247 steps=  409 RMS= 0.94794E-03 Markov E=    -405.4911583     t=   640607.8
Qu     156818 E=     -405.4911739638 steps=  396 RMS= 0.94518E-03 Markov E=    -405.4911839     t=   640608.9
Qu     156819 E=     -405.4910860629 steps=  341 RMS= 0.92395E-03 Markov E=    -405.4911740     t=   640609.8
Qu     156820 E=   147699.5807472591 steps= 3730 RMS= 0.85220E-03 Markov E=    -405.4910861     t=   640626.2
Qu     156821 E=     -405.4911714684 steps=  415 RMS= 0.86980E-03 Markov E=    -405.4910861     t=   640627.4
Qu     156822 E=     -405.4911736674 steps=  446 RMS= 0.86359E-03 Markov E=    -405.4911715     t=   640628.7
Qu     156823 E=     -410.3357856118 steps=  522 RMS= 0.97336E-03 Markov E=    -405.4911737     t=   640630.4
Qu     156824 E=     -410.3357804399 steps=  362 RMS= 0.81839E-03 Markov E=    -410.3357856     t=   640631.3
Qu     156825 E=     -376.1409180359 steps=  887 RMS= 0.77992E-03 Markov E=    -410.3357804     t=   640634.6
Qu     156826 E=     -410.3357481805 steps=  324 RMS= 0.87029E-03 Markov E=    -410.3357804     t=   640635.4
Qu     156827 E=     -405.4850891422 steps=  584 RMS= 0.89152E-03 Markov E=    -410.3357482     t=   640637.3
Qu     156828 E=     -405.4911423517 steps=  360 RMS= 0.96547E-03 Markov E=    -405.4850891     t=   640638.2
Qu     156829 E=     -405.4911506228 steps=  331 RMS= 0.88292E-03 Markov E=    -405.4911424     t=   640639.1
Qu     156830 E=     -405.4912032786 steps=  783 RMS= 0.65152E-03 Markov E=    -405.4911506     t=   640641.9
Qu     156831 E=     -409.9812802022 steps=  516 RMS= 0.91340E-03 Markov E=    -405.4912033     t=   640643.5
Qu     156832 E=     -405.2205016830 steps=  424 RMS= 0.95681E-03 Markov E=    -409.9812802     t=   640644.7
Qu     156833 E=     -405.2204870755 steps=  440 RMS= 0.99501E-03 Markov E=    -409.9812802     t=   640645.9
Qu     156834 E=     -398.1303067395 steps=  495 RMS= 0.79573E-03 Markov E=    -409.9812802     t=   640647.5
Qu     156835 E=     -405.2205063592 steps=  413 RMS= 0.80166E-03 Markov E=    -409.9812802     t=   640648.6
Qu     156836 E=     -360.1568646639 steps=  649 RMS= 0.98491E-03 Markov E=    -409.9812802     t=   640650.8
Qu     156837 E=     -383.6649550485 steps=  620 RMS= 0.90412E-03 Markov E=    -409.9812802     t=   640652.8
Qu     156838 E=     -381.7364786641 steps=  624 RMS= 0.97270E-03 Markov E=    -409.9812802     t=   640654.9
Qu     156839 E=     -396.3833926613 steps=  378 RMS= 0.84826E-03 Markov E=    -409.9812802     t=   640655.9
Qu     156840 E=     -399.5662614260 steps=  419 RMS= 0.68541E-03 Markov E=    -409.9812802     t=   640657.1
Qu     156841 E=     -402.0887535409 steps=  474 RMS= 0.99071E-03 Markov E=    -409.9812802     t=   640658.5
Qu     156842 E=     -390.6922035000 steps=  788 RMS= 0.82643E-03 Markov E=    -409.9812802     t=   640661.3
Qu     156843 E=     -409.9812829486 steps=  399 RMS= 0.82063E-03 Markov E=    -409.9812802     t=   640662.4
Qu     156844 E=     -402.7791279710 steps=  408 RMS= 0.84144E-03 Markov E=    -409.9812829     t=   640663.5
Qu     156845 E=     -396.4245143020 steps=  674 RMS= 0.97519E-03 Markov E=    -409.9812829     t=   640665.8
Qu     156846 E=     -382.3494584927 steps=  705 RMS= 0.62377E-03 Markov E=    -409.9812829     t=   640668.2
Qu     156847 E=     -409.9817451752 steps=  708 RMS= 0.79935E-03 Markov E=    -409.9812829     t=   640670.6
Qu     156848 E=     -395.6624203629 steps=  550 RMS= 0.92885E-03 Markov E=    -409.9817452     t=   640672.4
Qu     156849 E=     -389.0085346784 steps=  650 RMS= 0.87172E-03 Markov E=    -409.9817452     t=   640674.6
Qu     156850 E=     -409.9812821390 steps=  342 RMS= 0.75507E-03 Markov E=    -409.9817452     t=   640675.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     156851 E=     -405.4911680773 steps=  466 RMS= 0.96192E-03 Markov E=    -409.9812821     t=   640676.8
Qu     156852 E=     -410.0862927828 steps=  746 RMS= 0.68217E-03 Markov E=    -409.9812821     t=   640679.4
Qu     156853 E=     -409.9812886849 steps=  420 RMS= 0.97446E-03 Markov E=    -410.0862928     t=   640680.6
WARNING - Quench  156854  did not converge
Qu     156854 E= 54475536.3627711200 steps=10000 RMS=  99.080     Markov E=    -409.9812887     t=   640732.1
Qu     156855 E=     -403.4771472796 steps=  457 RMS= 0.94846E-03 Markov E=    -409.9812887     t=   640733.5
Qu     156856 E=     -383.7173018711 steps=  576 RMS= 0.54060E-03 Markov E=    -409.9812887     t=   640735.3
Qu     156857 E=     -405.2204885809 steps=  400 RMS= 0.97311E-03 Markov E=    -409.9812887     t=   640736.4
Qu     156858 E=     -409.9812798603 steps=  378 RMS= 0.93873E-03 Markov E=    -409.9812887     t=   640737.5
Qu     156859 E=     -389.9868434726 steps=  565 RMS= 0.99974E-03 Markov E=    -409.9812799     t=   640739.3
Qu     156860 E=     -405.4913014709 steps=  640 RMS= 0.74730E-03 Markov E=    -409.9812799     t=   640741.4
Qu     156861 E=     -405.2245562575 steps=  578 RMS= 0.86240E-03 Markov E=    -409.9812799     t=   640743.2
Qu     156862 E=     -384.9660228024 steps=  565 RMS= 0.95385E-03 Markov E=    -409.9812799     t=   640745.0
Qu     156863 E=     -409.9812820366 steps=  348 RMS= 0.92570E-03 Markov E=    -409.9812799     t=   640745.9
Qu     156864 E=     -405.2204463363 steps=  475 RMS= 0.95761E-03 Markov E=    -409.9812820     t=   640747.4
Qu     156865 E=     -406.9037414513 steps=  447 RMS= 0.92416E-03 Markov E=    -409.9812820     t=   640748.7
Qu     156866 E=     -405.2204898104 steps=  438 RMS= 0.71811E-03 Markov E=    -409.9812820     t=   640749.9
Qu     156867 E=     -405.2205066887 steps=  527 RMS= 0.91196E-03 Markov E=    -409.9812820     t=   640751.5
Qu     156868 E=     -397.3525307176 steps=  530 RMS= 0.99010E-03 Markov E=    -409.9812820     t=   640753.2
Qu     156869 E=     -386.9977930021 steps=  622 RMS= 0.81366E-03 Markov E=    -409.9812820     t=   640755.2
Qu     156870 E=     -399.8016376026 steps=  617 RMS= 0.85772E-03 Markov E=    -409.9812820     t=   640757.3
Qu     156871 E=     -405.2204655589 steps=  348 RMS= 0.88593E-03 Markov E=    -409.9812820     t=   640758.2
Qu     156872 E=     -409.9812875099 steps=  509 RMS= 0.97245E-03 Markov E=    -409.9812820     t=   640759.7
Qu     156873 E=     -398.0964570869 steps=  402 RMS= 0.92608E-03 Markov E=    -409.9812875     t=   640760.9
Qu     156874 E=     -408.6140108372 steps=  419 RMS= 0.99945E-03 Markov E=    -409.9812875     t=   640762.0
Qu     156875 E=     -409.9812618953 steps=  333 RMS= 0.92245E-03 Markov E=    -409.9812875     t=   640762.9
Qu     156876 E=     -402.0999300534 steps=  426 RMS= 0.93261E-03 Markov E=    -409.9812619     t=   640764.1
Qu     156877 E=     -405.2204870017 steps=  395 RMS= 0.73251E-03 Markov E=    -409.9812619     t=   640765.2
Qu     156878 E=     -409.9812722130 steps=  353 RMS= 0.96101E-03 Markov E=    -409.9812619     t=   640766.1
Qu     156879 E=     -399.2927814373 steps=  423 RMS= 0.87400E-03 Markov E=    -409.9812722     t=   640767.3
Qu     156880 E=     -377.3225894933 steps=  690 RMS= 0.91302E-03 Markov E=    -409.9812722     t=   640769.6
Qu     156881 E=     -397.3524630512 steps=  670 RMS= 0.70995E-03 Markov E=    -409.9812722     t=   640771.9
Qu     156882 E=     -399.5662376836 steps=  419 RMS= 0.92459E-03 Markov E=    -409.9812722     t=   640773.1
Qu     156883 E=     -409.9812469537 steps=  350 RMS= 0.81269E-03 Markov E=    -409.9812722     t=   640774.0
Qu     156884 E=     -395.7910614404 steps=  861 RMS= 0.98235E-03 Markov E=    -409.9812470     t=   640777.2
Qu     156885 E=     -388.0362987885 steps=  702 RMS= 0.93438E-03 Markov E=    -409.9812470     t=   640779.5
Qu     156886 E=     -405.2205028283 steps=  471 RMS= 0.81375E-03 Markov E=    -409.9812470     t=   640780.9
Qu     156887 E=     -409.9812790464 steps=  482 RMS= 0.98139E-03 Markov E=    -409.9812470     t=   640782.4
Qu     156888 E=     -409.9812567390 steps=  357 RMS= 0.90373E-03 Markov E=    -409.9812790     t=   640783.3
Qu     156889 E=     -393.5680839738 steps=  811 RMS= 0.58661E-03 Markov E=    -409.9812567     t=   640786.2
Qu     156890 E=     -409.9812744982 steps=  363 RMS= 0.92688E-03 Markov E=    -409.9812567     t=   640787.2
Qu     156891 E=     -382.1858562806 steps=  489 RMS= 0.87040E-03 Markov E=    -409.9812745     t=   640788.7
Qu     156892 E=     -390.0559612274 steps=  759 RMS= 0.79386E-03 Markov E=    -409.9812745     t=   640791.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156893  did not converge
Qu     156893 E=   407362.0555030650 steps= 6172 RMS= 0.34964E-02 Markov E=    -409.9812745     t=   640819.1
Qu     156894 E=     -408.6140015828 steps=  438 RMS= 0.93855E-03 Markov E=    -409.9812745     t=   640820.3
Qu     156895 E=     -408.6140669423 steps=  496 RMS= 0.89715E-03 Markov E=    -408.6140016     t=   640821.8
Qu     156896 E=     -384.9514703686 steps=  700 RMS= 0.95450E-03 Markov E=    -408.6140669     t=   640824.2
Qu     156897 E=     -405.9716775657 steps=  736 RMS= 0.67437E-03 Markov E=    -408.6140669     t=   640826.7
Qu     156898 E=     -405.6242127965 steps=  511 RMS= 0.99300E-03 Markov E=    -408.6140669     t=   640828.3
Qu     156899 E=     -405.8250749801 steps=  509 RMS= 0.90049E-03 Markov E=    -408.6140669     t=   640829.8
Qu     156900 E=     -405.8576657378 steps=  486 RMS= 0.93068E-03 Markov E=    -408.6140669     t=   640831.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     156901 E=     -380.9226661792 steps=  740 RMS= 0.65001E-03 Markov E=    -405.8576657     t=   640833.9
Qu     156902 E=     -392.3074950131 steps=  575 RMS= 0.96756E-03 Markov E=    -405.8576657     t=   640835.7
Qu     156903 E=     -395.8159053188 steps=  450 RMS= 0.97027E-03 Markov E=    -405.8576657     t=   640837.0
Qu     156904 E=     -405.8576253552 steps=  455 RMS= 0.99162E-03 Markov E=    -405.8576657     t=   640838.4
Qu     156905 E=     -408.6140150480 steps=  374 RMS= 0.85665E-03 Markov E=    -405.8576254     t=   640839.4
Qu     156906 E=     -408.6140340198 steps=  390 RMS= 0.79682E-03 Markov E=    -408.6140150     t=   640840.5
Qu     156907 E=     -405.8576579814 steps=  458 RMS= 0.96742E-03 Markov E=    -408.6140340     t=   640841.8
Qu     156908 E=     2916.9387188170 steps=  744 RMS= 0.96385E-03 Markov E=    -408.6140340     t=   640844.4
Qu     156909 E=     -402.6338444215 steps=  407 RMS= 0.99373E-03 Markov E=    -408.6140340     t=   640845.6
Qu     156910 E=     -408.6140266510 steps=  372 RMS= 0.75703E-03 Markov E=    -408.6140340     t=   640846.6
Qu     156911 E=     -403.4771386349 steps=  481 RMS= 0.91938E-03 Markov E=    -408.6140267     t=   640848.0
Qu     156912 E=     -405.8576539925 steps=  481 RMS= 0.94317E-03 Markov E=    -408.6140267     t=   640849.5
Qu     156913 E=     -404.8042027139 steps=  393 RMS= 0.94279E-03 Markov E=    -405.8576540     t=   640850.5
Qu     156914 E=     -403.6843755587 steps=  456 RMS= 0.87376E-03 Markov E=    -404.8042027     t=   640851.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156915  did not converge
Qu     156915 E=     -388.6182775850 steps=  989 RMS=  32.049     Markov E=    -403.6843756     t=   640855.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  156916  did not converge
Qu     156916 E=   971907.2227584081 steps= 7301 RMS= 0.28005E-01 Markov E=    -403.6843756     t=   640887.7
Qu     156917 E=   147601.6765205882 steps= 3750 RMS= 0.85050E-03 Markov E=    -403.6843756     t=   640904.0
Qu     156918 E=     2940.1144583593 steps=  859 RMS= 0.96807E-03 Markov E=    -403.6843756     t=   640906.9
Qu     156919 E=     -403.6843490473 steps=  509 RMS= 0.90711E-03 Markov E=    -403.6843756     t=   640908.5
Qu     156920 E=     -403.6843463930 steps=  510 RMS= 0.88778E-03 Markov E=    -403.6843490     t=   640910.1
Qu     156921 E=     -389.2514800973 steps=  466 RMS= 0.83471E-03 Markov E=    -403.6843464     t=   640911.4
Qu     156922 E=     -403.6843495976 steps=  351 RMS= 0.78480E-03 Markov E=    -403.6843464     t=   640912.3
Qu     156923 E=     -393.4955521494 steps=  610 RMS= 0.98965E-03 Markov E=    -403.6843496     t=   640914.4
Qu     156924 E=     -403.6843687617 steps=  386 RMS= 0.96027E-03 Markov E=    -403.6843496     t=   640915.4
Qu     156925 E=     -403.6843766218 steps=  360 RMS= 0.99362E-03 Markov E=    -403.6843688     t=   640916.4
Qu     156926 E=     -403.6879947162 steps=  474 RMS= 0.94957E-03 Markov E=    -403.6843766     t=   640917.7
Qu     156927 E=     -403.6843637662 steps=  429 RMS= 0.98834E-03 Markov E=    -403.6879947     t=   640919.0
Qu     156928 E=     -400.6354702068 steps=  391 RMS= 0.96707E-03 Markov E=    -403.6843638     t=   640920.0
Qu     156929 E=     -402.6076877176 steps=  720 RMS= 0.84701E-03 Markov E=    -403.6843638     t=   640922.6
Qu     156930 E=     -403.6843718905 steps=  632 RMS= 0.72731E-03 Markov E=    -403.6843638     t=   640924.7
Qu     156931 E=     -388.6614830331 steps=  480 RMS= 0.95777E-03 Markov E=    -403.6843719     t=   640926.1
Qu     156932 E=     -400.0564474045 steps=  518 RMS= 0.97863E-03 Markov E=    -403.6843719     t=   640927.7
Qu     156933 E=     -403.6841633563 steps=  504 RMS= 0.88809E-03 Markov E=    -403.6843719     t=   640929.2
Qu     156934 E=     -401.2325507383 steps=  528 RMS= 0.98646E-03 Markov E=    -403.6841634     t=   640930.9
Qu     156935 E=     -405.8576318170 steps=  445 RMS= 0.96228E-03 Markov E=    -403.6841634     t=   640932.2
Qu     156936 E=     -405.8576599531 steps=  425 RMS= 0.99606E-03 Markov E=    -405.8576318     t=   640933.4
Qu     156937 E=     -405.8576325854 steps=  387 RMS= 0.89362E-03 Markov E=    -405.8576600     t=   640934.4
Qu     156938 E=     -405.8576624570 steps=  620 RMS= 0.94251E-03 Markov E=    -405.8576326     t=   640936.5
Qu     156939 E=     -405.8263058142 steps=  853 RMS= 0.95854E-03 Markov E=    -405.8576625     t=   640939.5
Qu     156940 E=     2105.6214824402 steps=  711 RMS= 0.80232E-03 Markov E=    -405.8263058     t=   640941.9
Qu     156941 E=     -405.8250415554 steps=  343 RMS= 0.94913E-03 Markov E=    -405.8263058     t=   640942.8
Qu     156942 E=     -405.8250722697 steps=  615 RMS= 0.80886E-03 Markov E=    -405.8250416     t=   640944.9
Qu     156943 E=     -405.8250679360 steps=  426 RMS= 0.96252E-03 Markov E=    -405.8250723     t=   640946.1
Qu     156944 E=     -405.8253949138 steps=  726 RMS= 0.84625E-03 Markov E=    -405.8250679     t=   640948.6
Qu     156945 E=     -405.8250749260 steps=  488 RMS= 0.94405E-03 Markov E=    -405.8253949     t=   640950.1
Qu     156946 E=     -405.8250717416 steps=  512 RMS= 0.82445E-03 Markov E=    -405.8250749     t=   640951.7
Qu     156947 E=     -405.8250724291 steps=  394 RMS= 0.88271E-03 Markov E=    -405.8250717     t=   640952.8
Qu     156948 E=     -405.8250244078 steps=  369 RMS= 0.84720E-03 Markov E=    -405.8250724     t=   640953.8
Qu     156949 E=     -405.8254090584 steps=  503 RMS= 0.98347E-03 Markov E=    -405.8250244     t=   640955.3
Qu     156950 E=     -405.8250587283 steps=  440 RMS= 0.98432E-03 Markov E=    -405.8254091     t=   640956.6
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     156951 E=     -385.6580102043 steps=  674 RMS= 0.92468E-03 Markov E=    -405.8250587     t=   640958.8
Qu     156952 E=     2102.7003178613 steps=  745 RMS= 0.81351E-03 Markov E=    -405.8250587     t=   640961.4
Qu     156953 E=     -405.8250751432 steps=  484 RMS= 0.91833E-03 Markov E=    -405.8250587     t=   640962.8
Qu     156954 E=     -405.8250490130 steps=  349 RMS= 0.85622E-03 Markov E=    -405.8250751     t=   640963.8
Qu     156955 E=     -409.7445562622 steps=  402 RMS= 0.87511E-03 Markov E=    -405.8250490     t=   640964.9
Qu     156956 E=     -398.0641434706 steps=  523 RMS= 0.97098E-03 Markov E=    -409.7445563     t=   640966.5
Qu     156957 E=     -387.4272044261 steps=  555 RMS= 0.97767E-03 Markov E=    -409.7445563     t=   640968.2
Qu     156958 E=     -398.0641326151 steps=  653 RMS= 0.94349E-03 Markov E=    -409.7445563     t=   640970.4
Qu     156959 E=     -405.8250682013 steps=  481 RMS= 0.92032E-03 Markov E=    -409.7445563     t=   640971.8
Qu     156960 E=     -408.6140152925 steps=  418 RMS= 0.92919E-03 Markov E=    -409.7445563     t=   640973.0
Qu     156961 E=     -403.4771346331 steps=  493 RMS= 0.96645E-03 Markov E=    -408.6140153     t=   640974.5
Qu     156962 E=     -405.8576705076 steps=  500 RMS= 0.74714E-03 Markov E=    -408.6140153     t=   640976.0
Qu     156963 E=     -395.5817133474 steps=  903 RMS= 0.59895E-03 Markov E=    -408.6140153     t=   640979.2
Qu     156964 E=     -405.8576009484 steps=  436 RMS= 0.91761E-03 Markov E=    -408.6140153     t=   640980.4
Qu     156965 E=     -408.6139729064 steps=  341 RMS= 0.98185E-03 Markov E=    -408.6140153     t=   640981.3
Qu     156966 E=     -408.6140242613 steps=  408 RMS= 0.89873E-03 Markov E=    -408.6139729     t=   640982.5
Qu     156967 E=     -408.6140029744 steps=  320 RMS= 0.93130E-03 Markov E=    -408.6140243     t=   640983.3
Qu     156968 E=     -408.6140036631 steps=  329 RMS= 0.93870E-03 Markov E=    -408.6140030     t=   640984.2
Qu     156969 E=     -405.8576480075 steps=  447 RMS= 0.82238E-03 Markov E=    -408.6140037     t=   640985.5
WARNING - Quench  156970  did not converge
Qu     156970 E= 19785691.2636465000 steps=10000 RMS=  60.671     Markov E=    -408.6140037     t=   641033.4
Qu     156971 E=     -389.3702269436 steps=  460 RMS= 0.60198E-03 Markov E=    -408.6140037     t=   641034.8
Qu     156972 E=     -383.8802358956 steps=  709 RMS= 0.84235E-03 Markov E=    -408.6140037     t=   641037.2
Qu     156973 E=     -408.6140011532 steps=  348 RMS= 0.90825E-03 Markov E=    -408.6140037     t=   641038.2
Qu     156974 E=     -405.8613068967 steps=  687 RMS= 0.93390E-03 Markov E=    -408.6140012     t=   641040.4
Qu     156975 E=     -405.8603391551 steps=  748 RMS= 0.98061E-03 Markov E=    -408.6140012     t=   641043.0
Qu     156976 E=     -405.8576472181 steps=  618 RMS= 0.74069E-03 Markov E=    -408.6140012     t=   641045.0
Qu     156977 E=     -405.8576717289 steps=  450 RMS= 0.73396E-03 Markov E=    -408.6140012     t=   641046.3
Qu     156978 E=     -405.8576683412 steps=  456 RMS= 0.77185E-03 Markov E=    -405.8576717     t=   641047.7
Qu     156979 E=     -381.8913364432 steps=  753 RMS= 0.87309E-03 Markov E=    -405.8576683     t=   641050.3
Qu     156980 E=     -405.8599820807 steps=  446 RMS= 0.88095E-03 Markov E=    -405.8576683     t=   641051.5
Qu     156981 E=     -405.8576523734 steps=  452 RMS= 0.97733E-03 Markov E=    -405.8599821     t=   641052.9
Qu     156982 E=     -405.8254103142 steps=  703 RMS= 0.85731E-03 Markov E=    -405.8576524     t=   641055.3
Qu     156983 E=     -405.8250588095 steps=  482 RMS= 0.88929E-03 Markov E=    -405.8254103     t=   641056.7
Qu     156984 E=     -400.9774719532 steps=  450 RMS= 0.95094E-03 Markov E=    -405.8250588     t=   641058.1
Qu     156985 E=     -398.0915451179 steps=  537 RMS= 0.94050E-03 Markov E=    -405.8250588     t=   641059.7
Qu     156986 E=     -396.5203003960 steps=  603 RMS= 0.99198E-03 Markov E=    -398.0915451     t=   641061.7
Qu     156987 E=     -405.8289407379 steps=  987 RMS= 0.96939E-03 Markov E=    -396.5203004     t=   641065.4
Qu     156988 E=     -384.7042835675 steps=  745 RMS= 0.98427E-03 Markov E=    -405.8289407     t=   641068.0
Qu     156989 E=     -392.3582737406 steps=  684 RMS= 0.99248E-03 Markov E=    -405.8289407     t=   641070.4
Qu     156990 E=     -409.7445525924 steps=  425 RMS= 0.96720E-03 Markov E=    -405.8289407     t=   641071.6
Qu     156991 E=     -398.0643178173 steps=  467 RMS= 0.95146E-03 Markov E=    -409.7445526     t=   641072.9
Qu     156992 E=     -396.6055548156 steps=  745 RMS= 0.74882E-03 Markov E=    -409.7445526     t=   641075.5
Qu     156993 E=     -409.7445607446 steps=  354 RMS= 0.84836E-03 Markov E=    -409.7445526     t=   641076.4
Qu     156994 E=     -387.6832682208 steps=  609 RMS= 0.99525E-03 Markov E=    -409.7445607     t=   641078.4
Qu     156995 E=     -409.7445801760 steps=  446 RMS= 0.78181E-03 Markov E=    -409.7445607     t=   641079.7
Qu     156996 E=     -405.8250691490 steps=  434 RMS= 0.81655E-03 Markov E=    -409.7445802     t=   641080.9
Qu     156997 E=     -405.8250736675 steps=  488 RMS= 0.93176E-03 Markov E=    -409.7445802     t=   641082.4
Qu     156998 E=     -409.7445811702 steps=  375 RMS= 0.92973E-03 Markov E=    -409.7445802     t=   641083.4
Qu     156999 E=     -409.7445788633 steps=  355 RMS= 0.82548E-03 Markov E=    -409.7445812     t=   641084.3
Qu     157000 E=     -399.9112651694 steps=  779 RMS= 0.76611E-03 Markov E=    -409.7445789     t=   641087.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     157001 E=     -405.8250472225 steps=  437 RMS= 0.84319E-03 Markov E=    -409.7445789     t=   641088.4
Qu     157002 E=     -388.3168392929 steps=  959 RMS= 0.89155E-03 Markov E=    -409.7445789     t=   641091.9
Qu     157003 E=     -385.1597810721 steps=  677 RMS= 0.88932E-03 Markov E=    -409.7445789     t=   641094.1
Qu     157004 E=     -405.8250712207 steps=  461 RMS= 0.91158E-03 Markov E=    -409.7445789     t=   641095.5
Qu     157005 E=     -400.3990317829 steps=  592 RMS= 0.98051E-03 Markov E=    -409.7445789     t=   641097.4
Qu     157006 E=     -370.4911179381 steps= 1023 RMS= 0.80851E-03 Markov E=    -409.7445789     t=   641101.2
Qu     157007 E=     -395.4345730624 steps=  467 RMS= 0.89739E-03 Markov E=    -409.7445789     t=   641102.5
Qu     157008 E=     -409.7445584493 steps=  330 RMS= 0.98177E-03 Markov E=    -409.7445789     t=   641103.4
Qu     157009 E=     -393.8695964325 steps=  476 RMS= 0.87474E-03 Markov E=    -409.7445584     t=   641104.8
Qu     157010 E=     -398.9879995212 steps=  499 RMS= 0.90213E-03 Markov E=    -409.7445584     t=   641106.3
Qu     157011 E=     -404.9249568067 steps=  795 RMS= 0.86207E-03 Markov E=    -409.7445584     t=   641109.1
Qu     157012 E=     -402.9557931993 steps=  392 RMS= 0.94207E-03 Markov E=    -409.7445584     t=   641110.1
Qu     157013 E=     -391.3669398024 steps=  755 RMS= 0.90867E-03 Markov E=    -409.7445584     t=   641112.8
Qu     157014 E=     -379.5109739232 steps=  754 RMS= 0.65149E-03 Markov E=    -409.7445584     t=   641115.4
Qu     157015 E=     -405.8250514508 steps=  428 RMS= 0.91553E-03 Markov E=    -409.7445584     t=   641116.6
Qu     157016 E=     -400.3202076706 steps=  415 RMS= 0.87709E-03 Markov E=    -405.8250515     t=   641117.8
Qu     157017 E=     -384.5728099159 steps=  835 RMS= 0.75705E-03 Markov E=    -405.8250515     t=   641120.8
Qu     157018 E=     -401.5049848244 steps=  415 RMS= 0.81763E-03 Markov E=    -405.8250515     t=   641122.0
Qu     157019 E=     -402.3298834743 steps=  433 RMS= 0.98475E-03 Markov E=    -405.8250515     t=   641123.2
Qu     157020 E=     -405.8257384561 steps=  796 RMS= 0.67440E-03 Markov E=    -405.8250515     t=   641126.0
Qu     157021 E=     -382.3791852658 steps=  461 RMS= 0.87898E-03 Markov E=    -405.8257385     t=   641127.3
Qu     157022 E=     -405.8250443518 steps=  380 RMS= 0.90192E-03 Markov E=    -405.8257385     t=   641128.4
Qu     157023 E=     -409.7445736942 steps=  438 RMS= 0.84336E-03 Markov E=    -405.8250444     t=   641129.6
Qu     157024 E=     -409.7445731905 steps=  451 RMS= 0.81808E-03 Markov E=    -409.7445737     t=   641130.9
Qu     157025 E=     -409.7445508174 steps=  450 RMS= 0.89297E-03 Markov E=    -409.7445732     t=   641132.2
Qu     157026 E=     -409.7445680185 steps=  457 RMS= 0.91101E-03 Markov E=    -409.7445508     t=   641133.5
Qu     157027 E=     -394.8791998339 steps=  692 RMS= 0.81491E-03 Markov E=    -409.7445680     t=   641135.9
Qu     157028 E=     -405.8250546748 steps=  479 RMS= 0.80532E-03 Markov E=    -409.7445680     t=   641137.3
Qu     157029 E=     -398.9880165467 steps=  526 RMS= 0.93081E-03 Markov E=    -409.7445680     t=   641138.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157030  did not converge
Qu     157030 E=  1740582.8827507060 steps= 8325 RMS= 0.21931E-01 Markov E=    -409.7445680     t=   641176.2
Qu     157031 E=     -405.8250699802 steps=  533 RMS= 0.87386E-03 Markov E=    -409.7445680     t=   641177.9
Qu     157032 E=     -398.0261162774 steps=  790 RMS= 0.67619E-03 Markov E=    -409.7445680     t=   641180.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157033  did not converge
Qu     157033 E=   418580.7742217561 steps= 6171 RMS= 0.49220E-02 Markov E=    -409.7445680     t=   641208.2
Qu     157034 E=     -405.8250371745 steps=  490 RMS= 0.80165E-03 Markov E=    -409.7445680     t=   641209.7
Qu     157035 E=     -392.4012473874 steps=  871 RMS= 0.60665E-03 Markov E=    -409.7445680     t=   641212.9
Qu     157036 E=     -404.2590780071 steps=  431 RMS= 0.88424E-03 Markov E=    -409.7445680     t=   641214.1
Qu     157037 E=     -398.0641502160 steps=  378 RMS= 0.86875E-03 Markov E=    -409.7445680     t=   641215.2
Qu     157038 E=     -385.7853323199 steps=  671 RMS= 0.98008E-03 Markov E=    -409.7445680     t=   641217.4
Qu     157039 E=     -385.7080531946 steps=  784 RMS= 0.99758E-03 Markov E=    -409.7445680     t=   641220.2
Qu     157040 E=     -390.3140075840 steps=  834 RMS= 0.92361E-03 Markov E=    -409.7445680     t=   641223.1
Qu     157041 E=     -409.7445752799 steps=  489 RMS= 0.94514E-03 Markov E=    -409.7445680     t=   641224.5
Qu     157042 E=     -400.1080736265 steps=  785 RMS= 0.71301E-03 Markov E=    -409.7445753     t=   641227.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157043  did not converge
Qu     157043 E=   407365.7183272226 steps= 5955 RMS= 0.25483E-02 Markov E=    -409.7445753     t=   641254.5
Qu     157044 E=     -409.7445547610 steps=  319 RMS= 0.95378E-03 Markov E=    -409.7445753     t=   641255.3
Qu     157045 E=     -395.5891827501 steps=  739 RMS= 0.91376E-03 Markov E=    -409.7445548     t=   641257.7
Qu     157046 E=     -392.7614565376 steps=  940 RMS= 0.98640E-03 Markov E=    -409.7445548     t=   641260.9
Qu     157047 E=     -409.7445688403 steps=  336 RMS= 0.99848E-03 Markov E=    -409.7445548     t=   641261.8
Qu     157048 E=     -409.7445771727 steps=  350 RMS= 0.96927E-03 Markov E=    -409.7445688     t=   641262.7
Qu     157049 E=     -409.7445832654 steps=  327 RMS= 0.67411E-03 Markov E=    -409.7445772     t=   641263.6
Qu     157050 E=     -409.7445641281 steps=  353 RMS= 0.88185E-03 Markov E=    -409.7445833     t=   641264.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     157051 E=     -400.8091608352 steps=  485 RMS= 0.96015E-03 Markov E=    -409.7445641     t=   641266.0
Qu     157052 E=     -405.8251381261 steps=  726 RMS= 0.93764E-03 Markov E=    -409.7445641     t=   641268.5
Qu     157053 E=     -396.2115867466 steps=  776 RMS= 0.74813E-03 Markov E=    -409.7445641     t=   641271.2
Qu     157054 E=     -405.8250101784 steps=  535 RMS= 0.88337E-03 Markov E=    -409.7445641     t=   641272.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157055  did not converge
Qu     157055 E=     -393.4148730091 steps=  984 RMS=  3858.0     Markov E=    -409.7445641     t=   641276.4
Qu     157056 E=     -409.7445302457 steps=  376 RMS= 0.91364E-03 Markov E=    -409.7445641     t=   641277.4
Qu     157057 E=     -395.4345822909 steps=  662 RMS= 0.70611E-03 Markov E=    -409.7445302     t=   641279.6
Qu     157058 E=     -409.7445521037 steps=  327 RMS= 0.89800E-03 Markov E=    -409.7445302     t=   641280.4
Qu     157059 E=   148758.6778968319 steps= 4653 RMS= 0.71402E-03 Markov E=    -409.7445521     t=   641300.8
Qu     157060 E=     -400.8091338827 steps=  493 RMS= 0.96066E-03 Markov E=    -409.7445521     t=   641302.3
Qu     157061 E=     -405.8250717610 steps=  600 RMS= 0.65854E-03 Markov E=    -409.7445521     t=   641304.3
WARNING - Quench  157062  did not converge
Qu     157062 E=   977552.1796685077 steps=10000 RMS=  6.0954     Markov E=    -409.7445521     t=   641349.1
Qu     157063 E=     -405.8250518068 steps=  542 RMS= 0.89912E-03 Markov E=    -409.7445521     t=   641350.8
Qu     157064 E=     -401.5049948840 steps=  587 RMS= 0.70809E-03 Markov E=    -409.7445521     t=   641352.7
Qu     157065 E=     -405.1484829316 steps=  686 RMS= 0.63668E-03 Markov E=    -409.7445521     t=   641354.9
Qu     157066 E=     -409.7445661941 steps=  322 RMS= 0.86690E-03 Markov E=    -409.7445521     t=   641355.8
Qu     157067 E=     -409.7445341808 steps=  363 RMS= 0.95510E-03 Markov E=    -409.7445662     t=   641356.7
Qu     157068 E=     -405.8250585580 steps=  442 RMS= 0.83281E-03 Markov E=    -409.7445342     t=   641358.0
Qu     157069 E=     -405.9215096677 steps=  571 RMS= 0.96133E-03 Markov E=    -409.7445342     t=   641359.8
Qu     157070 E=     -409.7445340181 steps=  305 RMS= 0.81475E-03 Markov E=    -409.7445342     t=   641360.6
Qu     157071 E=     -409.7445781655 steps=  506 RMS= 0.90720E-03 Markov E=    -409.7445340     t=   641362.1
Qu     157072 E=     -409.7445713314 steps=  357 RMS= 0.88002E-03 Markov E=    -409.7445782     t=   641363.1
Qu     157073 E=     -405.8253880331 steps=  750 RMS= 0.91798E-03 Markov E=    -409.7445713     t=   641365.7
Qu     157074 E=     -400.1843583442 steps=  466 RMS= 0.93650E-03 Markov E=    -409.7445713     t=   641367.0
Qu     157075 E=     -410.3357753039 steps=  353 RMS= 0.89689E-03 Markov E=    -409.7445713     t=   641368.0
Qu     157076 E=     -397.5386712156 steps=  464 RMS= 0.96381E-03 Markov E=    -410.3357753     t=   641369.3
Qu     157077 E=     -410.3357779123 steps=  360 RMS= 0.86983E-03 Markov E=    -410.3357753     t=   641370.3
Qu     157078 E=     -399.6900198114 steps=  787 RMS= 0.94194E-03 Markov E=    -410.3357779     t=   641373.1
Qu     157079 E=     -393.0596509268 steps=  510 RMS= 0.76341E-03 Markov E=    -410.3357779     t=   641374.6
Qu     157080 E=     -410.3357506118 steps=  339 RMS= 0.89788E-03 Markov E=    -410.3357779     t=   641375.5
Qu     157081 E=     -406.6468730412 steps=  393 RMS= 0.85647E-03 Markov E=    -410.3357506     t=   641376.6
Qu     157082 E=     -394.7228640101 steps=  606 RMS= 0.65373E-03 Markov E=    -410.3357506     t=   641378.5
Qu     157083 E=     -400.4127152100 steps=  556 RMS= 0.80670E-03 Markov E=    -410.3357506     t=   641380.3
Qu     157084 E=     -410.3357878241 steps=  463 RMS= 0.86127E-03 Markov E=    -410.3357506     t=   641381.7
Qu     157085 E=     2930.3285608597 steps=  809 RMS= 0.85028E-03 Markov E=    -410.3357878     t=   641384.5
Qu     157086 E=     -410.3357392297 steps=  306 RMS= 0.93246E-03 Markov E=    -410.3357878     t=   641385.3
Qu     157087 E=     -394.7285232852 steps=  599 RMS= 0.80514E-03 Markov E=    -410.3357392     t=   641387.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157088  did not converge
Qu     157088 E=   407368.7816063626 steps= 5953 RMS= 0.65433E-02 Markov E=    -410.3357392     t=   641414.1
Qu     157089 E=     -399.6965865326 steps=  852 RMS= 0.79120E-03 Markov E=    -410.3357392     t=   641417.2
Qu     157090 E=     -388.6541118819 steps=  721 RMS= 0.90570E-03 Markov E=    -410.3357392     t=   641419.6
Qu     157091 E=     -410.3357767190 steps=  391 RMS= 0.97878E-03 Markov E=    -410.3357392     t=   641420.7
Qu     157092 E=     -410.3358088373 steps=  588 RMS= 0.86075E-03 Markov E=    -410.3357767     t=   641422.6
Qu     157093 E=     -409.9812934075 steps=  461 RMS= 0.97455E-03 Markov E=    -410.3358088     t=   641423.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157094  did not converge
Qu     157094 E=   557870.0207610929 steps= 4264 RMS= 0.10160E-01 Markov E=    -409.9812934     t=   641442.9
Qu     157095 E=     -392.3863412671 steps=  473 RMS= 0.88262E-03 Markov E=    -409.9812934     t=   641444.3
Qu     157096 E=     -409.9812625562 steps=  359 RMS= 0.94268E-03 Markov E=    -409.9812934     t=   641445.2
Qu     157097 E=     -409.9812694484 steps=  380 RMS= 0.74590E-03 Markov E=    -409.9812626     t=   641446.2
Qu     157098 E=     -405.2201968402 steps=  550 RMS= 0.96966E-03 Markov E=    -409.9812694     t=   641448.0
Qu     157099 E=     -398.6705383644 steps=  466 RMS= 0.88758E-03 Markov E=    -409.9812694     t=   641449.3
Qu     157100 E=     -409.9812923405 steps=  664 RMS= 0.94669E-03 Markov E=    -409.9812694     t=   641451.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     157101 E=     -409.9812852736 steps=  788 RMS= 0.68874E-03 Markov E=    -409.9812923     t=   641454.4
Qu     157102 E=     -405.2204513588 steps=  415 RMS= 0.86832E-03 Markov E=    -409.9812853     t=   641455.6
Qu     157103 E=     -398.1773048011 steps=  374 RMS= 0.84710E-03 Markov E=    -409.9812853     t=   641456.6
Qu     157104 E=     -409.9812602053 steps=  377 RMS= 0.91330E-03 Markov E=    -409.9812853     t=   641457.6
Qu     157105 E=     -403.2446961843 steps=  835 RMS= 0.58239E-03 Markov E=    -409.9812602     t=   641460.7
Qu     157106 E=     -402.7791385514 steps=  499 RMS= 0.85462E-03 Markov E=    -409.9812602     t=   641462.2
Qu     157107 E=     -409.9812629204 steps=  438 RMS= 0.94688E-03 Markov E=    -409.9812602     t=   641463.5
Qu     157108 E=     -397.5853266185 steps=  657 RMS= 0.99509E-03 Markov E=    -409.9812629     t=   641465.7
Qu     157109 E=     -406.9037483003 steps=  404 RMS= 0.99303E-03 Markov E=    -409.9812629     t=   641466.8
Qu     157110 E=     -399.6882839337 steps=  692 RMS= 0.94354E-03 Markov E=    -409.9812629     t=   641469.2
WARNING - Quench  157111  did not converge
Qu     157111 E=   557942.8440421254 steps=10000 RMS= 0.12021E-01 Markov E=    -409.9812629     t=   641513.2
Qu     157112 E=     -409.9812882150 steps=  627 RMS= 0.89758E-03 Markov E=    -409.9812629     t=   641515.3
Qu     157113 E=     -409.9812771162 steps=  392 RMS= 0.95136E-03 Markov E=    -409.9812882     t=   641516.4
Qu     157114 E=     -405.2204909081 steps=  490 RMS= 0.99730E-03 Markov E=    -409.9812771     t=   641517.8
Qu     157115 E=     -398.9802598639 steps=  472 RMS= 0.94241E-03 Markov E=    -409.9812771     t=   641519.2
Qu     157116 E=     -405.2204773363 steps=  418 RMS= 0.79206E-03 Markov E=    -409.9812771     t=   641520.4
Qu     157117 E=     -380.7250489786 steps=  694 RMS= 0.95047E-03 Markov E=    -409.9812771     t=   641522.8
Qu     157118 E=     -409.9812149426 steps=  297 RMS= 0.95225E-03 Markov E=    -409.9812771     t=   641523.5
Qu     157119 E=     -410.0005858383 steps=  829 RMS= 0.92322E-03 Markov E=    -409.9812149     t=   641526.4
Qu     157120 E=     -409.9812720385 steps=  368 RMS= 0.98751E-03 Markov E=    -410.0005858     t=   641527.4
Qu     157121 E=     -385.2976945359 steps=  771 RMS= 0.51533E-03 Markov E=    -409.9812720     t=   641530.1
Qu     157122 E=     -405.4912482522 steps=  676 RMS= 0.96678E-03 Markov E=    -409.9812720     t=   641532.4
Qu     157123 E=     -406.9037552325 steps=  396 RMS= 0.89115E-03 Markov E=    -409.9812720     t=   641533.5
Qu     157124 E=     -386.2456260134 steps=  710 RMS= 0.72265E-03 Markov E=    -409.9812720     t=   641535.9
Qu     157125 E=     -409.9812665642 steps=  447 RMS= 0.95341E-03 Markov E=    -409.9812720     t=   641537.2
Qu     157126 E=     -387.3599696012 steps=  796 RMS= 0.98631E-03 Markov E=    -409.9812666     t=   641540.0
Qu     157127 E=     -392.2949816154 steps=  625 RMS= 0.93267E-03 Markov E=    -409.9812666     t=   641542.1
Qu     157128 E=     -384.2603065406 steps=  401 RMS= 0.91508E-03 Markov E=    -409.9812666     t=   641543.2
Qu     157129 E=     -409.9812750823 steps=  467 RMS= 0.90480E-03 Markov E=    -409.9812666     t=   641544.6
Qu     157130 E=     -405.2204920487 steps=  436 RMS= 0.80818E-03 Markov E=    -409.9812751     t=   641545.8
Qu     157131 E=     -409.9812909507 steps=  430 RMS= 0.64292E-03 Markov E=    -409.9812751     t=   641547.1
Qu     157132 E=     -409.9812710904 steps=  390 RMS= 0.73494E-03 Markov E=    -409.9812910     t=   641548.1
Qu     157133 E=     -398.1088211305 steps=  500 RMS= 0.90372E-03 Markov E=    -409.9812711     t=   641549.7
Qu     157134 E=     -405.2204912025 steps=  419 RMS= 0.93644E-03 Markov E=    -409.9812711     t=   641550.9
Qu     157135 E=     -393.4282522420 steps=  712 RMS= 0.94513E-03 Markov E=    -409.9812711     t=   641553.3
Qu     157136 E=     -409.9812335512 steps=  337 RMS= 0.88722E-03 Markov E=    -409.9812711     t=   641554.2
Qu     157137 E=     -397.8617445004 steps=  465 RMS= 0.97207E-03 Markov E=    -409.9812336     t=   641555.6
Qu     157138 E=     -409.9812686591 steps=  371 RMS= 0.96923E-03 Markov E=    -409.9812336     t=   641556.6
Qu     157139 E=     -409.9812649424 steps=  327 RMS= 0.95002E-03 Markov E=    -409.9812687     t=   641557.4
Qu     157140 E=     -399.2927726519 steps=  480 RMS= 0.98369E-03 Markov E=    -409.9812649     t=   641558.8
Qu     157141 E=     -405.8576677813 steps=  534 RMS= 0.95497E-03 Markov E=    -409.9812649     t=   641560.5
Qu     157142 E=     -405.2205011566 steps=  369 RMS= 0.94809E-03 Markov E=    -409.9812649     t=   641561.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157143  did not converge
Qu     157143 E=   919925.9058794096 steps= 3942 RMS= 0.14656E-01 Markov E=    -409.9812649     t=   641578.8
Qu     157144 E=     -405.2204596057 steps=  503 RMS= 0.96700E-03 Markov E=    -409.9812649     t=   641580.3
Qu     157145 E=     2982.1995149430 steps=  876 RMS= 0.94540E-03 Markov E=    -409.9812649     t=   641583.4
Qu     157146 E=     -399.5662548758 steps=  483 RMS= 0.93590E-03 Markov E=    -409.9812649     t=   641584.9
Qu     157147 E=     -394.6700560463 steps=  703 RMS= 0.87868E-03 Markov E=    -409.9812649     t=   641587.3
Qu     157148 E=     -399.8016156002 steps=  366 RMS= 0.91070E-03 Markov E=    -409.9812649     t=   641588.3
Qu     157149 E=     -410.3357813781 steps=  419 RMS= 0.80816E-03 Markov E=    -409.9812649     t=   641589.5
Qu     157150 E=     -405.4911632773 steps=  456 RMS= 0.93781E-03 Markov E=    -410.3357814     t=   641590.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     157151 E=     -405.4917747806 steps=  609 RMS= 0.87244E-03 Markov E=    -410.3357814     t=   641592.8
Qu     157152 E=     -410.3357647860 steps=  726 RMS= 0.98428E-03 Markov E=    -410.3357814     t=   641595.3
Qu     157153 E=     -405.4911659808 steps=  435 RMS= 0.96953E-03 Markov E=    -410.3357648     t=   641596.5
Qu     157154 E=     -405.4911804576 steps=  677 RMS= 0.96538E-03 Markov E=    -410.3357648     t=   641598.8
Qu     157155 E=     -384.8309589958 steps= 1017 RMS= 0.86669E-03 Markov E=    -410.3357648     t=   641602.6
Qu     157156 E=     -409.7445736339 steps=  354 RMS= 0.86331E-03 Markov E=    -410.3357648     t=   641603.5
Qu     157157 E=     -409.7445807203 steps=  518 RMS= 0.86791E-03 Markov E=    -409.7445736     t=   641605.1
WARNING - Quench  157158  did not converge
Qu     157158 E=  1068813.3390409490 steps=10000 RMS=  6.9552     Markov E=    -409.7445807     t=   641649.6
Qu     157159 E=     -385.4711865327 steps=  682 RMS= 0.93931E-03 Markov E=    -409.7445807     t=   641651.9
Qu     157160 E=     -405.8250712031 steps=  492 RMS= 0.90379E-03 Markov E=    -409.7445807     t=   641653.4
Qu     157161 E=     -405.8250773870 steps=  622 RMS= 0.86580E-03 Markov E=    -409.7445807     t=   641655.5
Qu     157162 E=     -385.8768964566 steps=  717 RMS= 0.90230E-03 Markov E=    -405.8250774     t=   641657.9
Qu     157163 E=     -405.8250515832 steps=  333 RMS= 0.95632E-03 Markov E=    -405.8250774     t=   641658.8
Qu     157164 E=     -401.5049819325 steps=  382 RMS= 0.86672E-03 Markov E=    -405.8250516     t=   641659.8
Qu     157165 E=     -405.8250714020 steps=  620 RMS= 0.94233E-03 Markov E=    -405.8250516     t=   641661.9
Qu     157166 E=     -405.8250785096 steps=  479 RMS= 0.76668E-03 Markov E=    -405.8250714     t=   641663.3
Qu     157167 E=     -392.1362256058 steps=  865 RMS= 0.95562E-03 Markov E=    -405.8250785     t=   641666.5
Qu     157168 E=     -393.0464171189 steps=  675 RMS= 0.97164E-03 Markov E=    -405.8250785     t=   641668.8
Qu     157169 E=     -395.4212140770 steps=  540 RMS= 0.92950E-03 Markov E=    -405.8250785     t=   641670.5
Qu     157170 E=     -398.6040191412 steps=  387 RMS= 0.79042E-03 Markov E=    -405.8250785     t=   641671.5
WARNING - Quench  157171  did not converge
Qu     157171 E=   943191.1270165779 steps=10000 RMS= 0.17123     Markov E=    -405.8250785     t=   641717.0
Qu     157172 E=     -405.8250264064 steps=  500 RMS= 0.85713E-03 Markov E=    -405.8250785     t=   641718.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157173  did not converge
Qu     157173 E=   407367.6048224262 steps= 7294 RMS= 0.20379E-02 Markov E=    -405.8250264     t=   641751.9
WARNING - Quench  157174  did not converge
Qu     157174 E=  1032266.8969827960 steps=10000 RMS=  6.2597     Markov E=    -405.8250264     t=   641796.6
Qu     157175 E=     -393.8660569017 steps=  693 RMS= 0.93025E-03 Markov E=    -405.8250264     t=   641799.0
Qu     157176 E=     -395.4346234755 steps=  497 RMS= 0.83658E-03 Markov E=    -405.8250264     t=   641800.6
Qu     157177 E=     -405.8250666682 steps=  425 RMS= 0.86944E-03 Markov E=    -405.8250264     t=   641801.8
Qu     157178 E=     -400.8090660911 steps=  412 RMS= 0.95512E-03 Markov E=    -405.8250667     t=   641802.9
Qu     157179 E=     -379.5002596194 steps=  607 RMS= 0.85676E-03 Markov E=    -405.8250667     t=   641804.9
Qu     157180 E=     -399.2215772247 steps=  427 RMS= 0.85870E-03 Markov E=    -405.8250667     t=   641806.1
Qu     157181 E=     -380.4102859336 steps=  632 RMS= 0.84917E-03 Markov E=    -405.8250667     t=   641808.2
Qu     157182 E=     -400.1273015716 steps=  680 RMS= 0.83857E-03 Markov E=    -405.8250667     t=   641810.4
Qu     157183 E=     -405.8257248892 steps=  570 RMS= 0.89753E-03 Markov E=    -400.1273016     t=   641812.2
Qu     157184 E=     -409.7445646941 steps=  577 RMS= 0.97988E-03 Markov E=    -405.8257249     t=   641814.0
Qu     157185 E=     -403.8710952207 steps=  456 RMS= 0.99384E-03 Markov E=    -409.7445647     t=   641815.4
Qu     157186 E=     -392.9985076319 steps=  619 RMS= 0.98308E-03 Markov E=    -409.7445647     t=   641817.4
Qu     157187 E=     2091.3586733204 steps=  793 RMS= 0.83818E-03 Markov E=    -409.7445647     t=   641820.2
Qu     157188 E=     -409.7445775236 steps=  517 RMS= 0.75918E-03 Markov E=    -409.7445647     t=   641821.8
Qu     157189 E=     -396.6644205032 steps=  795 RMS= 0.98837E-03 Markov E=    -409.7445775     t=   641824.5
Qu     157190 E=     -410.3357745274 steps=  444 RMS= 0.99943E-03 Markov E=    -409.7445775     t=   641825.8
Qu     157191 E=     -405.3171239983 steps=  550 RMS= 0.96145E-03 Markov E=    -410.3357745     t=   641827.6
Qu     157192 E=     -391.6503369466 steps=  658 RMS= 0.96478E-03 Markov E=    -410.3357745     t=   641829.9
Qu     157193 E=     -410.3317488660 steps=  557 RMS= 0.78526E-03 Markov E=    -410.3357745     t=   641831.6
Qu     157194 E=     -405.4911874369 steps=  498 RMS= 0.77326E-03 Markov E=    -410.3317489     t=   641833.1
Qu     157195 E=     3278.5805184478 steps=  897 RMS= 0.73313E-03 Markov E=    -410.3317489     t=   641836.3
Qu     157196 E=     -410.3357515465 steps=  318 RMS= 0.89320E-03 Markov E=    -410.3317489     t=   641837.1
Qu     157197 E=     -405.5979962912 steps=  580 RMS= 0.92319E-03 Markov E=    -410.3357515     t=   641839.0
Qu     157198 E=     -388.1114361753 steps=  867 RMS= 0.84430E-03 Markov E=    -410.3357515     t=   641842.1
Qu     157199 E=     -410.3357844761 steps=  603 RMS= 0.98221E-03 Markov E=    -410.3357515     t=   641844.1
Qu     157200 E=     -410.3357840460 steps=  329 RMS= 0.95851E-03 Markov E=    -410.3357845     t=   641845.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     157201 E=     -378.9107955572 steps=  881 RMS= 0.84049E-03 Markov E=    -410.3357840     t=   641848.2
Qu     157202 E=     -393.8922896964 steps=  601 RMS= 0.89776E-03 Markov E=    -410.3357840     t=   641850.2
Qu     157203 E=     -389.1675191693 steps=  497 RMS= 0.96882E-03 Markov E=    -410.3357840     t=   641851.6
Qu     157204 E=     -382.2006431865 steps=  666 RMS= 0.65325E-03 Markov E=    -410.3357840     t=   641853.8
Qu     157205 E=     -410.3357805823 steps=  345 RMS= 0.65953E-03 Markov E=    -410.3357840     t=   641854.7
Qu     157206 E=     -410.3357705872 steps=  330 RMS= 0.88464E-03 Markov E=    -410.3357806     t=   641855.6
Qu     157207 E=     -392.1458844623 steps=  577 RMS= 0.98448E-03 Markov E=    -410.3357706     t=   641857.5
WARNING - Quench  157208  did not converge
Qu     157208 E=  1029141.0310903060 steps=10000 RMS=  1.6917     Markov E=    -410.3357706     t=   641902.2
Qu     157209 E=     -410.3357611047 steps=  384 RMS= 0.91421E-03 Markov E=    -410.3357706     t=   641903.3
Qu     157210 E=     -374.2813073810 steps=  721 RMS= 0.94335E-03 Markov E=    -410.3357611     t=   641905.5
Qu     157211 E=     -385.0715831897 steps=  603 RMS= 0.81679E-03 Markov E=    -410.3357611     t=   641907.4
Qu     157212 E=     -405.4911819844 steps=  485 RMS= 0.71552E-03 Markov E=    -410.3357611     t=   641908.9
Qu     157213 E=     -405.4911877121 steps=  507 RMS= 0.84391E-03 Markov E=    -410.3357611     t=   641910.5
Qu     157214 E=     -379.5357789039 steps=  653 RMS= 0.83127E-03 Markov E=    -410.3357611     t=   641912.7
Qu     157215 E=     -395.4748097931 steps=  349 RMS= 0.94300E-03 Markov E=    -410.3357611     t=   641913.6
Qu     157216 E=     -393.6599072258 steps=  639 RMS= 0.75578E-03 Markov E=    -410.3357611     t=   641915.7
Qu     157217 E=     -391.0501821426 steps=  764 RMS= 0.88413E-03 Markov E=    -410.3357611     t=   641918.4
Qu     157218 E=     -386.5867854180 steps=  690 RMS= 0.86976E-03 Markov E=    -410.3357611     t=   641920.8
Qu     157219 E=     -405.4266534053 steps=  498 RMS= 0.96600E-03 Markov E=    -410.3357611     t=   641922.2
Qu     157220 E=     -409.9812708419 steps=  426 RMS= 0.71107E-03 Markov E=    -410.3357611     t=   641923.4
Qu     157221 E=     -394.1450358691 steps=  506 RMS= 0.87815E-03 Markov E=    -410.3357611     t=   641925.0
Qu     157222 E=     -402.8598122287 steps=  364 RMS= 0.84178E-03 Markov E=    -410.3357611     t=   641926.0
Qu     157223 E=     -400.6929470738 steps=  512 RMS= 0.92211E-03 Markov E=    -410.3357611     t=   641927.5
Qu     157224 E=     -410.3357642498 steps=  308 RMS= 0.89737E-03 Markov E=    -410.3357611     t=   641928.3
Qu     157225 E=     3290.8887865596 steps= 1140 RMS= 0.98896E-03 Markov E=    -410.3357642     t=   641932.6
Qu     157226 E=     -405.4911797156 steps=  723 RMS= 0.81519E-03 Markov E=    -410.3357642     t=   641935.1
Qu     157227 E=     -396.4297435247 steps=  504 RMS= 0.91784E-03 Markov E=    -410.3357642     t=   641936.7
Qu     157228 E=     -405.3763469912 steps=  768 RMS= 0.98519E-03 Markov E=    -410.3357642     t=   641939.2
Qu     157229 E=     -410.3357866914 steps=  509 RMS= 0.89186E-03 Markov E=    -405.3763470     t=   641940.8
Qu     157230 E=     -389.6534512070 steps=  806 RMS= 0.87762E-03 Markov E=    -410.3357867     t=   641943.7
Qu     157231 E=     -393.8307329723 steps=  416 RMS= 0.99977E-03 Markov E=    -410.3357867     t=   641944.9
Qu     157232 E=     -405.4911901672 steps=  467 RMS= 0.86268E-03 Markov E=    -410.3357867     t=   641946.3
Qu     157233 E=     -405.4911191161 steps=  358 RMS= 0.95171E-03 Markov E=    -410.3357867     t=   641947.2
Qu     157234 E=     -405.4911816041 steps=  434 RMS= 0.95767E-03 Markov E=    -410.3357867     t=   641948.5
Qu     157235 E=     -405.4905747684 steps=  496 RMS= 0.96028E-03 Markov E=    -410.3357867     t=   641950.0
Qu     157236 E=     -405.4911778419 steps=  483 RMS= 0.98850E-03 Markov E=    -410.3357867     t=   641951.4
Qu     157237 E=     -410.3357643850 steps=  345 RMS= 0.91544E-03 Markov E=    -410.3357867     t=   641952.3
Qu     157238 E=     -384.1597704648 steps=  692 RMS= 0.81383E-03 Markov E=    -410.3357644     t=   641954.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157239  did not converge
Qu     157239 E=   407360.0135110740 steps= 6986 RMS= 0.25777E-02 Markov E=    -410.3357644     t=   641986.4
Qu     157240 E=     -390.1683687547 steps=  449 RMS= 0.97494E-03 Markov E=    -410.3357644     t=   641987.6
Qu     157241 E=     -410.3734672191 steps=  831 RMS= 0.98905E-03 Markov E=    -410.3357644     t=   641990.6
Qu     157242 E=     -383.2383742102 steps=  720 RMS= 0.92736E-03 Markov E=    -410.3734672     t=   641993.1
Qu     157243 E=     -405.4929595722 steps=  767 RMS= 0.62950E-03 Markov E=    -410.3734672     t=   641995.7
Qu     157244 E=     -405.4911551540 steps=  419 RMS= 0.84741E-03 Markov E=    -410.3734672     t=   641996.9
Qu     157245 E=     -389.5211886856 steps=  502 RMS= 0.96603E-03 Markov E=    -410.3734672     t=   641998.4
Qu     157246 E=     -394.3618099338 steps=  636 RMS= 0.85290E-03 Markov E=    -410.3734672     t=   642000.5
Qu     157247 E=     -398.3323437685 steps=  545 RMS= 0.86116E-03 Markov E=    -410.3734672     t=   642002.2
Qu     157248 E=     -389.8668476595 steps=  464 RMS= 0.88133E-03 Markov E=    -410.3734672     t=   642003.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157249  did not converge
Qu     157249 E=   418577.9670143378 steps= 5700 RMS= 0.57986E-02 Markov E=    -410.3734672     t=   642029.2
Qu     157250 E=     -393.8966972653 steps=  544 RMS= 0.97157E-03 Markov E=    -410.3734672     t=   642030.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     157251 E=     -405.4908528772 steps=  567 RMS= 0.87624E-03 Markov E=    -410.3734672     t=   642032.7
Qu     157252 E=     -410.3357858664 steps=  334 RMS= 0.99090E-03 Markov E=    -410.3734672     t=   642033.6
Qu     157253 E=     -400.4130001140 steps=  400 RMS= 0.95084E-03 Markov E=    -410.3357859     t=   642034.7
Qu     157254 E=     -383.6330490572 steps=  849 RMS= 0.30831E-03 Markov E=    -410.3357859     t=   642037.7
Qu     157255 E=     -399.0283257917 steps=  465 RMS= 0.89330E-03 Markov E=    -410.3357859     t=   642039.1
Qu     157256 E=     -406.0983013091 steps=  480 RMS= 0.79215E-03 Markov E=    -410.3357859     t=   642040.5
Qu     157257 E=     -405.8250849279 steps=  631 RMS= 0.86167E-03 Markov E=    -410.3357859     t=   642042.6
Qu     157258 E=     -410.3358251791 steps=  567 RMS= 0.99670E-03 Markov E=    -410.3357859     t=   642044.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157259  did not converge
Qu     157259 E=     -393.6198298806 steps=  993 RMS= 0.11531     Markov E=    -410.3358252     t=   642048.2
Qu     157260 E=     -405.4911333353 steps=  693 RMS= 0.84316E-03 Markov E=    -410.3358252     t=   642050.6
Qu     157261 E=     -394.7283246873 steps=  707 RMS= 0.85860E-03 Markov E=    -410.3358252     t=   642053.0
Qu     157262 E=     -405.4911700047 steps=  456 RMS= 0.99019E-03 Markov E=    -410.3358252     t=   642054.3
WARNING - Quench  157263  did not converge
Qu     157263 E=   968123.4229800027 steps=10000 RMS=  4.2776     Markov E=    -410.3358252     t=   642098.6
Qu     157264 E=     -405.4911674031 steps=  381 RMS= 0.85569E-03 Markov E=    -410.3358252     t=   642099.6
Qu     157265 E=     -405.4911907872 steps=  709 RMS= 0.71849E-03 Markov E=    -410.3358252     t=   642102.1
Qu     157266 E=     -393.1122742738 steps=  577 RMS= 0.91819E-03 Markov E=    -410.3358252     t=   642104.0
Qu     157267 E=     -383.9121677127 steps=  594 RMS= 0.80384E-03 Markov E=    -410.3358252     t=   642106.0
Qu     157268 E=     3275.2105278343 steps=  483 RMS= 0.82180E-03 Markov E=    -410.3358252     t=   642107.4
Qu     157269 E=     -410.3357716113 steps=  331 RMS= 0.73987E-03 Markov E=    -410.3358252     t=   642108.3
Qu     157270 E=     -405.4911847036 steps=  462 RMS= 0.75825E-03 Markov E=    -410.3357716     t=   642109.7
Qu     157271 E=     -394.7281435920 steps=  760 RMS= 0.80014E-03 Markov E=    -410.3357716     t=   642112.3
Qu     157272 E=     -384.3314327017 steps=  880 RMS= 0.54251E-03 Markov E=    -410.3357716     t=   642115.4
Qu     157273 E=     -405.5271102507 steps=  652 RMS= 0.85993E-03 Markov E=    -410.3357716     t=   642117.6
Qu     157274 E=     -380.2679475743 steps=  813 RMS= 0.97060E-03 Markov E=    -410.3357716     t=   642120.4
Qu     157275 E=     -409.7445694859 steps=  443 RMS= 0.85571E-03 Markov E=    -410.3357716     t=   642121.7
Qu     157276 E=     -405.8250784432 steps=  475 RMS= 0.87442E-03 Markov E=    -409.7445695     t=   642123.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157277  did not converge
Qu     157277 E=   407366.3213402588 steps= 9197 RMS= 0.13521E-01 Markov E=    -409.7445695     t=   642165.5
Qu     157278 E=     -405.8250791658 steps=  638 RMS= 0.88546E-03 Markov E=    -409.7445695     t=   642167.6
Qu     157279 E=     -385.2207552811 steps=  544 RMS= 0.94168E-03 Markov E=    -409.7445695     t=   642169.3
Qu     157280 E=     -400.3850269848 steps=  708 RMS= 0.92030E-03 Markov E=    -409.7445695     t=   642171.7
Qu     157281 E=     -394.9633162668 steps=  668 RMS= 0.74877E-03 Markov E=    -409.7445695     t=   642174.0
Qu     157282 E=     -410.3357869541 steps=  363 RMS= 0.82846E-03 Markov E=    -409.7445695     t=   642175.0
Qu     157283 E=     -410.3358232903 steps=  594 RMS= 0.92154E-03 Markov E=    -410.3357870     t=   642176.9
Qu     157284 E=     -404.9913110759 steps=  614 RMS= 0.77011E-03 Markov E=    -410.3358233     t=   642178.8
Qu     157285 E=     -405.8250794489 steps=  485 RMS= 0.75108E-03 Markov E=    -410.3358233     t=   642180.3
Qu     157286 E=     -398.5282616655 steps=  402 RMS= 0.98923E-03 Markov E=    -410.3358233     t=   642181.4
Qu     157287 E=     -410.3358023572 steps= 1207 RMS= 0.59657E-03 Markov E=    -410.3358233     t=   642185.9
Qu     157288 E=     -410.3357544242 steps=  342 RMS= 0.99260E-03 Markov E=    -410.3358024     t=   642186.8
Qu     157289 E=     -387.4795919967 steps=  993 RMS= 0.90097E-03 Markov E=    -410.3357544     t=   642190.4
Qu     157290 E=     -405.4911908128 steps=  460 RMS= 0.68685E-03 Markov E=    -410.3357544     t=   642191.7
Qu     157291 E=     -382.7341773338 steps=  661 RMS= 0.72302E-03 Markov E=    -410.3357544     t=   642193.9
Qu     157292 E=     -405.4911765658 steps=  471 RMS= 0.99622E-03 Markov E=    -410.3357544     t=   642195.3
Qu     157293 E=     -391.6790120771 steps=  844 RMS= 0.91358E-03 Markov E=    -410.3357544     t=   642198.4
Qu     157294 E=     -407.2277772543 steps=  370 RMS= 0.88628E-03 Markov E=    -410.3357544     t=   642199.4
Qu     157295 E=     -393.3861105215 steps=  585 RMS= 0.61343E-03 Markov E=    -407.2277773     t=   642201.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157296  did not converge
Qu     157296 E=   418583.0319780491 steps= 5133 RMS= 0.48347E-02 Markov E=    -407.2277773     t=   642224.1
Qu     157297 E=     -396.8407453059 steps=  411 RMS= 0.85738E-03 Markov E=    -407.2277773     t=   642225.3
Qu     157298 E=     -407.2278412324 steps=  454 RMS= 0.77394E-03 Markov E=    -407.2277773     t=   642226.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157299  did not converge
Qu     157299 E=   407379.1995377725 steps= 4100 RMS= 0.60585E-02 Markov E=    -407.2278412     t=   642245.0
Qu     157300 E=     -399.2839902950 steps=  462 RMS= 0.89557E-03 Markov E=    -407.2278412     t=   642246.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     157301 E=     -397.0596271207 steps=  623 RMS= 0.88068E-03 Markov E=    -407.2278412     t=   642248.5
Qu     157302 E=     -398.9791246328 steps=  351 RMS= 0.93336E-03 Markov E=    -407.2278412     t=   642249.4
Qu     157303 E=     -407.2278495732 steps=  422 RMS= 0.99760E-03 Markov E=    -407.2278412     t=   642250.6
Qu     157304 E=     -407.2278354547 steps=  410 RMS= 0.96546E-03 Markov E=    -407.2278496     t=   642251.7
Qu     157305 E=     -379.4521916454 steps=  756 RMS= 0.79996E-03 Markov E=    -407.2278355     t=   642254.3
Qu     157306 E=     -397.8474407791 steps=  495 RMS= 0.96054E-03 Markov E=    -407.2278355     t=   642255.8
Qu     157307 E=     1583.7676433119 steps=  510 RMS= 0.90280E-03 Markov E=    -407.2278355     t=   642257.3
Qu     157308 E=     -399.1963759311 steps=  664 RMS= 0.95893E-03 Markov E=    -407.2278355     t=   642259.5
Qu     157309 E=     -399.0508491497 steps=  604 RMS= 0.73413E-03 Markov E=    -407.2278355     t=   642261.5
Qu     157310 E=     -399.2877731640 steps=  591 RMS= 0.97912E-03 Markov E=    -407.2278355     t=   642263.4
Qu     157311 E=     -407.2278170448 steps=  389 RMS= 0.94038E-03 Markov E=    -407.2278355     t=   642264.5
Qu     157312 E=     -395.5036571128 steps= 1129 RMS= 0.95937E-03 Markov E=    -407.2278170     t=   642268.8
Qu     157313 E=     -407.2278335836 steps=  360 RMS= 0.95045E-03 Markov E=    -407.2278170     t=   642269.8
Qu     157314 E=     -389.0602992220 steps=  884 RMS= 0.66696E-03 Markov E=    -407.2278336     t=   642273.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157315  did not converge
Qu     157315 E=     -407.3076455944 steps=  986 RMS= 0.23109E-01 Markov E=    -407.2278336     t=   642276.8
Qu     157316 E=     -399.3351216531 steps=  912 RMS= 0.92994E-03 Markov E=    -407.3076456     t=   642280.0
Qu     157317 E=     -407.2278033553 steps=  726 RMS= 0.85882E-03 Markov E=    -407.3076456     t=   642282.5
Qu     157318 E=     -407.2278350048 steps=  374 RMS= 0.82998E-03 Markov E=    -407.2278034     t=   642283.5
Qu     157319 E=     -393.0321102448 steps=  760 RMS= 0.79806E-03 Markov E=    -407.2278350     t=   642286.2
Qu     157320 E=     -393.8931105998 steps=  731 RMS= 0.97586E-03 Markov E=    -407.2278350     t=   642288.6
Qu     157321 E=     -387.1670615962 steps=  794 RMS= 0.93025E-03 Markov E=    -407.2278350     t=   642291.4
Qu     157322 E=     -399.2839737544 steps=  482 RMS= 0.81516E-03 Markov E=    -407.2278350     t=   642292.9
Qu     157323 E=     -407.2278331921 steps=  527 RMS= 0.92720E-03 Markov E=    -407.2278350     t=   642294.5
Qu     157324 E=     -399.9488758107 steps=  490 RMS= 0.93734E-03 Markov E=    -407.2278332     t=   642296.0
Qu     157325 E=     -399.7794653881 steps=  467 RMS= 0.91575E-03 Markov E=    -407.2278332     t=   642297.4
Qu     157326 E=     -398.7484192414 steps=  818 RMS= 0.79178E-03 Markov E=    -407.2278332     t=   642300.3
Qu     157327 E=     -399.2839675590 steps=  642 RMS= 0.75757E-03 Markov E=    -407.2278332     t=   642302.4
Qu     157328 E=     -408.2305943579 steps=  853 RMS= 0.97750E-03 Markov E=    -407.2278332     t=   642305.4
Qu     157329 E=     -390.0140954551 steps= 1110 RMS= 0.75851E-03 Markov E=    -408.2305944     t=   642309.6
Qu     157330 E=     -399.2839617889 steps=  495 RMS= 0.95880E-03 Markov E=    -408.2305944     t=   642311.2
Qu     157331 E=     -385.6472248019 steps=  797 RMS= 0.98132E-03 Markov E=    -408.2305944     t=   642313.9
Qu     157332 E=     2089.5960393544 steps= 1042 RMS= 0.94047E-03 Markov E=    -408.2305944     t=   642317.8
Qu     157333 E=     -407.2278152701 steps=  401 RMS= 0.83517E-03 Markov E=    -408.2305944     t=   642318.9
Qu     157334 E=     -407.2278496911 steps=  411 RMS= 0.88488E-03 Markov E=    -408.2305944     t=   642320.1
Qu     157335 E=     2083.4521919640 steps=  463 RMS= 0.74322E-03 Markov E=    -407.2278497     t=   642321.4
Qu     157336 E=     -407.2323036442 steps=  767 RMS= 0.66904E-03 Markov E=    -407.2278497     t=   642324.1
Qu     157337 E=     -405.4911369562 steps=  849 RMS= 0.90972E-03 Markov E=    -407.2323036     t=   642327.2
Qu     157338 E=     3262.4482599653 steps=  464 RMS= 0.73058E-03 Markov E=    -407.2323036     t=   642328.6
Qu     157339 E=     -399.2809271849 steps=  688 RMS= 0.98442E-03 Markov E=    -407.2323036     t=   642330.9
Qu     157340 E=     -399.2839851021 steps=  528 RMS= 0.94587E-03 Markov E=    -407.2323036     t=   642332.5
Qu     157341 E=     -407.2278399943 steps=  503 RMS= 0.99587E-03 Markov E=    -407.2323036     t=   642334.1
Qu     157342 E=     -407.2196143392 steps=  550 RMS= 0.84249E-03 Markov E=    -407.2278400     t=   642335.7
Qu     157343 E=     -397.8474123716 steps=  483 RMS= 0.94956E-03 Markov E=    -407.2196143     t=   642337.2
Qu     157344 E=     -400.1711739716 steps=  470 RMS= 0.95172E-03 Markov E=    -407.2196143     t=   642338.6
Qu     157345 E=     -399.0508418208 steps=  497 RMS= 0.80425E-03 Markov E=    -407.2196143     t=   642340.1
Qu     157346 E=     -399.2397068657 steps=  443 RMS= 0.90525E-03 Markov E=    -407.2196143     t=   642341.4
Qu     157347 E=     -393.0321360094 steps=  645 RMS= 0.95240E-03 Markov E=    -407.2196143     t=   642343.5
Qu     157348 E=     -399.2839767828 steps=  595 RMS= 0.98828E-03 Markov E=    -407.2196143     t=   642345.5
Qu     157349 E=     -407.2278265520 steps=  383 RMS= 0.92371E-03 Markov E=    -407.2196143     t=   642346.5
Qu     157350 E=     -387.2993120021 steps=  583 RMS= 0.82017E-03 Markov E=    -407.2278266     t=   642348.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     157351 E=     -397.0597256430 steps=  597 RMS= 0.91144E-03 Markov E=    -407.2278266     t=   642350.3
Qu     157352 E=     -407.2278483848 steps=  395 RMS= 0.80823E-03 Markov E=    -407.2278266     t=   642351.4
Qu     157353 E=     -399.2844682456 steps=  746 RMS= 0.73953E-03 Markov E=    -407.2278484     t=   642354.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157354  did not converge
Qu     157354 E=     1266.6612575089 steps=  130 RMS=  22073.     Markov E=    -407.2278484     t=   642355.2
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     157355 E=     -407.2278444199 steps=  438 RMS= 0.99241E-03 Markov E=    -407.2278484     t=   642356.4
Qu     157356 E=     -393.0019803524 steps=  441 RMS= 0.93076E-03 Markov E=    -407.2278444     t=   642357.7
Qu     157357 E=     -396.8407482776 steps=  530 RMS= 0.92101E-03 Markov E=    -407.2278444     t=   642359.3
Qu     157358 E=     2961.4151867169 steps=  478 RMS= 0.65600E-03 Markov E=    -407.2278444     t=   642360.7
Qu     157359 E=     -407.2278561139 steps=  426 RMS= 0.69152E-03 Markov E=    -407.2278444     t=   642362.0
Qu     157360 E=     -399.2840117743 steps=  548 RMS= 0.77346E-03 Markov E=    -407.2278561     t=   642363.7
Qu     157361 E=     -407.2277958525 steps=  335 RMS= 0.98763E-03 Markov E=    -407.2278561     t=   642364.6
Qu     157362 E=     -407.2278506368 steps=  509 RMS= 0.99650E-03 Markov E=    -407.2277959     t=   642366.1
Qu     157363 E=     -385.4971403081 steps=  647 RMS= 0.94346E-03 Markov E=    -407.2278506     t=   642368.3
Qu     157364 E=     -407.2278445432 steps=  296 RMS= 0.94889E-03 Markov E=    -407.2278506     t=   642369.0
Qu     157365 E=     -395.8046874939 steps=  795 RMS= 0.96848E-03 Markov E=    -407.2278445     t=   642371.8
Qu     157366 E=     -399.2839642953 steps=  681 RMS= 0.99612E-03 Markov E=    -407.2278445     t=   642374.1
Qu     157367 E=     -397.0361491901 steps=  555 RMS= 0.95431E-03 Markov E=    -407.2278445     t=   642375.9
Qu     157368 E=     -385.9753503382 steps=  447 RMS= 0.99491E-03 Markov E=    -407.2278445     t=   642377.2
Qu     157369 E=     -407.2277659470 steps=  319 RMS= 0.91800E-03 Markov E=    -407.2278445     t=   642378.0
Qu     157370 E=     2923.5384830916 steps=  843 RMS= 0.64750E-03 Markov E=    -407.2277659     t=   642381.0
Qu     157371 E=     -399.0508382192 steps=  567 RMS= 0.70878E-03 Markov E=    -407.2277659     t=   642382.9
Qu     157372 E=     -407.2278630223 steps=  807 RMS= 0.69709E-03 Markov E=    -407.2277659     t=   642385.7
Qu     157373 E=     -399.2847070470 steps=  674 RMS= 0.91305E-03 Markov E=    -407.2278630     t=   642388.0
Qu     157374 E=     -390.4821792749 steps=  496 RMS= 0.62103E-03 Markov E=    -407.2278630     t=   642389.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157375  did not converge
Qu     157375 E=     -397.1343761689 steps=  993 RMS=  1.2392     Markov E=    -407.2278630     t=   642393.1
Qu     157376 E=     -399.2452252678 steps=  706 RMS= 0.91791E-03 Markov E=    -407.2278630     t=   642395.5
Qu     157377 E=     -397.8474570215 steps=  620 RMS= 0.76873E-03 Markov E=    -407.2278630     t=   642397.5
Qu     157378 E=     -407.2278070371 steps=  302 RMS= 0.97145E-03 Markov E=    -407.2278630     t=   642398.3
Qu     157379 E=     -399.2953452249 steps=  733 RMS= 0.99855E-03 Markov E=    -407.2278070     t=   642400.8
Qu     157380 E=     -407.2278474849 steps=  442 RMS= 0.85119E-03 Markov E=    -407.2278070     t=   642402.1
Qu     157381 E=     -399.2839612514 steps=  607 RMS= 0.83439E-03 Markov E=    -407.2278475     t=   642404.1
Qu     157382 E=     -407.2278500540 steps=  420 RMS= 0.73716E-03 Markov E=    -407.2278475     t=   642405.2
Qu     157383 E=     -396.6402354145 steps=  738 RMS= 0.97709E-03 Markov E=    -407.2278501     t=   642407.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157384  did not converge
Qu     157384 E=  1644855.4783414320 steps= 5943 RMS= 0.12183E-01 Markov E=    -407.2278501     t=   642434.6
Qu     157385 E=     -407.2278382197 steps=  428 RMS= 0.58781E-03 Markov E=    -407.2278501     t=   642435.8
Qu     157386 E=     -389.2573743041 steps=  929 RMS= 0.70070E-03 Markov E=    -407.2278382     t=   642439.2
Qu     157387 E=     -393.3860773731 steps=  443 RMS= 0.98246E-03 Markov E=    -407.2278382     t=   642440.5
Qu     157388 E=     -407.2277973625 steps=  320 RMS= 0.72021E-03 Markov E=    -407.2278382     t=   642441.3
Qu     157389 E=     -397.8474291048 steps=  501 RMS= 0.96783E-03 Markov E=    -407.2277974     t=   642442.8
Qu     157390 E=     -399.0508337037 steps=  463 RMS= 0.76120E-03 Markov E=    -407.2277974     t=   642444.2
Qu     157391 E=     -407.2278519996 steps=  467 RMS= 0.91768E-03 Markov E=    -407.2277974     t=   642445.5
Qu     157392 E=     -399.2839810878 steps=  474 RMS= 0.79127E-03 Markov E=    -407.2278520     t=   642446.9
Qu     157393 E=     -384.8650194559 steps=  544 RMS= 0.82870E-03 Markov E=    -407.2278520     t=   642448.6
Qu     157394 E=     -407.2278445179 steps=  360 RMS= 0.95352E-03 Markov E=    -407.2278520     t=   642449.6
Qu     157395 E=     -396.3601249789 steps=  377 RMS= 0.77457E-03 Markov E=    -407.2278445     t=   642450.6
Qu     157396 E=     -397.8474329071 steps=  508 RMS= 0.92314E-03 Markov E=    -407.2278445     t=   642452.1
Qu     157397 E=     2928.0970813670 steps=  757 RMS= 0.94886E-03 Markov E=    -407.2278445     t=   642454.7
Qu     157398 E=     -395.4771329371 steps=  979 RMS= 0.89388E-03 Markov E=    -407.2278445     t=   642458.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157399  did not converge
Qu     157399 E=   407370.1458909083 steps= 6368 RMS= 0.86367E-02 Markov E=    -407.2278445     t=   642487.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157400  did not converge
Qu     157400 E=   407369.1448138985 steps= 6034 RMS= 0.17509E-01 Markov E=    -407.2278445     t=   642514.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     157401 E=     -389.8412257755 steps=  715 RMS= 0.96789E-03 Markov E=    -407.2278445     t=   642517.1
Qu     157402 E=     -399.0508329769 steps=  479 RMS= 0.70168E-03 Markov E=    -407.2278445     t=   642518.6
Qu     157403 E=     -393.3892989590 steps=  570 RMS= 0.82368E-03 Markov E=    -407.2278445     t=   642520.3
Qu     157404 E=     -407.2277974342 steps=  430 RMS= 0.95512E-03 Markov E=    -407.2278445     t=   642521.5
Qu     157405 E=     -399.2839764818 steps=  496 RMS= 0.92022E-03 Markov E=    -407.2277974     t=   642523.0
Qu     157406 E=     -369.9227763571 steps=  740 RMS= 0.94969E-03 Markov E=    -407.2277974     t=   642525.5
Qu     157407 E=     -397.8474264894 steps=  512 RMS= 0.86828E-03 Markov E=    -407.2277974     t=   642527.1
Qu     157408 E=     -407.2277792003 steps=  414 RMS= 0.97955E-03 Markov E=    -407.2277974     t=   642528.2
Qu     157409 E=     -407.2278611743 steps=  442 RMS= 0.99231E-03 Markov E=    -407.2277792     t=   642529.5
Qu     157410 E=     -387.4920281064 steps=  671 RMS= 0.98007E-03 Markov E=    -407.2278612     t=   642531.7
Qu     157411 E=     -386.7506710754 steps=  495 RMS= 0.84546E-03 Markov E=    -407.2278612     t=   642533.2
Qu     157412 E=     -399.0507021652 steps=  352 RMS= 0.88558E-03 Markov E=    -407.2278612     t=   642534.1
Qu     157413 E=     -389.4861839878 steps=  754 RMS= 0.52029E-03 Markov E=    -407.2278612     t=   642536.8
Qu     157414 E=     -400.5506029584 steps=  386 RMS= 0.81793E-03 Markov E=    -407.2278612     t=   642537.8
Qu     157415 E=     -393.3861495389 steps=  505 RMS= 0.95117E-03 Markov E=    -407.2278612     t=   642539.4
Qu     157416 E=     -407.2278447087 steps=  350 RMS= 0.94045E-03 Markov E=    -407.2278612     t=   642540.3
Qu     157417 E=     -386.7517328556 steps=  561 RMS= 0.88688E-03 Markov E=    -407.2278447     t=   642542.1
Qu     157418 E=     -402.0747469174 steps=  475 RMS= 0.85677E-03 Markov E=    -407.2278447     t=   642543.5
Qu     157419 E=     -407.2278097409 steps=  372 RMS= 0.85182E-03 Markov E=    -407.2278447     t=   642544.5
Qu     157420 E=     -389.1825429165 steps=  778 RMS= 0.83310E-03 Markov E=    -407.2278097     t=   642547.1
Qu     157421 E=     -383.6225350390 steps=  719 RMS= 0.90557E-03 Markov E=    -407.2278097     t=   642549.6
Qu     157422 E=     -407.2278074854 steps=  417 RMS= 0.89040E-03 Markov E=    -407.2278097     t=   642550.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157423  did not converge
Qu     157423 E=   407371.0035797820 steps= 6719 RMS= 0.19208E-01 Markov E=    -407.2278075     t=   642581.0
Qu     157424 E=     -393.3097517386 steps=  773 RMS= 0.85820E-03 Markov E=    -407.2278075     t=   642583.7
Qu     157425 E=     -399.0508494036 steps=  536 RMS= 0.90251E-03 Markov E=    -407.2278075     t=   642585.4
Qu     157426 E=     -390.4464805419 steps=  762 RMS= 0.81189E-03 Markov E=    -407.2278075     t=   642588.0
Qu     157427 E=     -406.7704737216 steps=  526 RMS= 0.90186E-03 Markov E=    -407.2278075     t=   642589.7
Qu     157428 E=     -384.3726646708 steps=  462 RMS= 0.91761E-03 Markov E=    -407.2278075     t=   642591.0
Qu     157429 E=     -397.8473975641 steps=  422 RMS= 0.99713E-03 Markov E=    -407.2278075     t=   642592.2
Qu     157430 E=     -389.8411966956 steps=  706 RMS= 0.53747E-03 Markov E=    -407.2278075     t=   642594.6
Qu     157431 E=     -407.2278126623 steps=  420 RMS= 0.89240E-03 Markov E=    -407.2278075     t=   642595.7
Qu     157432 E=     -397.8474312026 steps=  496 RMS= 0.91584E-03 Markov E=    -407.2278127     t=   642597.2
Qu     157433 E=     2148.8074671624 steps=  860 RMS= 0.92809E-03 Markov E=    -407.2278127     t=   642600.4
Qu     157434 E=     -397.8474344465 steps=  483 RMS= 0.96524E-03 Markov E=    -407.2278127     t=   642601.8
Qu     157435 E=     -407.0916749411 steps=  415 RMS= 0.98035E-03 Markov E=    -407.2278127     t=   642603.0
Qu     157436 E=     -399.0964982184 steps=  566 RMS= 0.85712E-03 Markov E=    -407.0916749     t=   642604.8
Qu     157437 E=     -399.0967603543 steps=  633 RMS= 0.78795E-03 Markov E=    -407.0916749     t=   642606.9
Qu     157438 E=     -399.0965007734 steps=  473 RMS= 0.76353E-03 Markov E=    -407.0916749     t=   642608.3
Qu     157439 E=     -407.0916305675 steps=  311 RMS= 0.71837E-03 Markov E=    -407.0916749     t=   642609.1
Qu     157440 E=     -407.0916540720 steps=  358 RMS= 0.86557E-03 Markov E=    -407.0916306     t=   642610.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157441  did not converge
Qu     157441 E=     -390.8569441135 steps=  971 RMS= 0.42822     Markov E=    -407.0916541     t=   642613.8
Qu     157442 E=     -397.7687032686 steps=  446 RMS= 0.76287E-03 Markov E=    -407.0916541     t=   642615.1
Qu     157443 E=     -393.7636448071 steps=  731 RMS= 0.89272E-03 Markov E=    -407.0916541     t=   642617.6
Qu     157444 E=     -398.7994477812 steps=  442 RMS= 0.70017E-03 Markov E=    -407.0916541     t=   642618.9
Qu     157445 E=     -398.7994482874 steps=  468 RMS= 0.72786E-03 Markov E=    -407.0916541     t=   642620.3
Qu     157446 E=     -407.0916645773 steps=  381 RMS= 0.89942E-03 Markov E=    -407.0916541     t=   642621.3
Qu     157447 E=     -392.3224440928 steps=  691 RMS= 0.86894E-03 Markov E=    -407.0916646     t=   642623.7
Qu     157448 E=     -405.2715287613 steps=  435 RMS= 0.86946E-03 Markov E=    -407.0916646     t=   642624.9
Qu     157449 E=     -393.1172019230 steps=  636 RMS= 0.92972E-03 Markov E=    -407.0916646     t=   642627.0
Qu     157450 E=     -407.0916652238 steps=  380 RMS= 0.89218E-03 Markov E=    -407.0916646     t=   642628.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     157451 E=     -397.7686782023 steps=  527 RMS= 0.92514E-03 Markov E=    -407.0916652     t=   642629.7
Qu     157452 E=     -399.0963488675 steps=  597 RMS= 0.86215E-03 Markov E=    -407.0916652     t=   642631.6
Qu     157453 E=     -407.0916864510 steps=  554 RMS= 0.92797E-03 Markov E=    -407.0916652     t=   642633.4
Qu     157454 E=     -387.5205543145 steps=  673 RMS= 0.93136E-03 Markov E=    -407.0916865     t=   642635.6
Qu     157455 E=     -397.7686926347 steps=  459 RMS= 0.86412E-03 Markov E=    -407.0916865     t=   642637.0
Qu     157456 E=     -407.0916394280 steps=  374 RMS= 0.75357E-03 Markov E=    -407.0916865     t=   642638.0
Qu     157457 E=     -407.0916675154 steps=  354 RMS= 0.97583E-03 Markov E=    -407.0916394     t=   642638.9
Qu     157458 E=     -393.1167185288 steps=  460 RMS= 0.88432E-03 Markov E=    -407.0916675     t=   642640.2
Qu     157459 E=     -399.0964922074 steps=  434 RMS= 0.98339E-03 Markov E=    -407.0916675     t=   642641.5
Qu     157460 E=     -407.0916533420 steps=  388 RMS= 0.85690E-03 Markov E=    -407.0916675     t=   642642.6
Qu     157461 E=     -407.0916304373 steps=  328 RMS= 0.95934E-03 Markov E=    -407.0916533     t=   642643.4
Qu     157462 E=     -407.0916491151 steps=  376 RMS= 0.90191E-03 Markov E=    -407.0916304     t=   642644.4
Qu     157463 E=     -399.0964965082 steps=  484 RMS= 0.80687E-03 Markov E=    -407.0916491     t=   642645.9
Qu     157464 E=     -381.3836397566 steps=  730 RMS= 0.91071E-03 Markov E=    -407.0916491     t=   642648.4
Qu     157465 E=     -399.0964968343 steps=  574 RMS= 0.88076E-03 Markov E=    -407.0916491     t=   642650.2
Qu     157466 E=     -397.7686866289 steps=  476 RMS= 0.87876E-03 Markov E=    -407.0916491     t=   642651.6
Qu     157467 E=     -395.7524582160 steps=  488 RMS= 0.90313E-03 Markov E=    -407.0916491     t=   642653.1
Qu     157468 E=     -392.9691449456 steps=  477 RMS= 0.93861E-03 Markov E=    -407.0916491     t=   642654.6
Qu     157469 E=     -407.0916786872 steps=  517 RMS= 0.77574E-03 Markov E=    -407.0916491     t=   642656.2
Qu     157470 E=     -407.0916570239 steps=  418 RMS= 0.98328E-03 Markov E=    -407.0916787     t=   642657.3
Qu     157471 E=     -407.0916319553 steps=  379 RMS= 0.80098E-03 Markov E=    -407.0916570     t=   642658.4
Qu     157472 E=     -407.0950474010 steps=  809 RMS= 0.66277E-03 Markov E=    -407.0916320     t=   642661.3
Qu     157473 E=     -389.1278780972 steps=  731 RMS= 0.98488E-03 Markov E=    -407.0950474     t=   642663.8
Qu     157474 E=     -393.7945980885 steps=  552 RMS= 0.86600E-03 Markov E=    -407.0950474     t=   642665.6
Qu     157475 E=     -393.9687600068 steps=  441 RMS= 0.93937E-03 Markov E=    -407.0950474     t=   642666.9
Qu     157476 E=     -400.0492229055 steps=  611 RMS= 0.94219E-03 Markov E=    -407.0950474     t=   642668.9
Qu     157477 E=     -390.8149604317 steps=  782 RMS= 0.93383E-03 Markov E=    -407.0950474     t=   642671.6
Qu     157478 E=     -407.0965673515 steps=  758 RMS= 0.92457E-03 Markov E=    -407.0950474     t=   642674.3
Qu     157479 E=     -398.7994481391 steps=  464 RMS= 0.77085E-03 Markov E=    -407.0965674     t=   642675.6
Qu     157480 E=     -407.0916488766 steps=  452 RMS= 0.87828E-03 Markov E=    -407.0965674     t=   642677.0
Qu     157481 E=     -396.7604870523 steps=  474 RMS= 0.99647E-03 Markov E=    -407.0916489     t=   642678.4
Qu     157482 E=     2109.2829101839 steps=  801 RMS= 0.94933E-03 Markov E=    -407.0916489     t=   642681.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157483  did not converge
Qu     157483 E=   389047.9513815370 steps= 9959 RMS= 0.26024E-02 Markov E=    -407.0916489     t=   642726.8
Qu     157484 E=     -394.0250222914 steps=  439 RMS= 0.91922E-03 Markov E=    -407.0916489     t=   642728.1
Qu     157485 E=     -390.2290760435 steps=  585 RMS= 0.89899E-03 Markov E=    -407.0916489     t=   642729.9
Qu     157486 E=     2087.5038500914 steps=  552 RMS= 0.95486E-03 Markov E=    -407.0916489     t=   642731.6
Qu     157487 E=     -397.7686277677 steps=  502 RMS= 0.84950E-03 Markov E=    -407.0916489     t=   642733.1
Qu     157488 E=     -395.1956179341 steps=  378 RMS= 0.97522E-03 Markov E=    -407.0916489     t=   642734.2
Qu     157489 E=     -407.0916880258 steps=  758 RMS= 0.85885E-03 Markov E=    -407.0916489     t=   642736.8
WARNING - Quench  157490  did not converge
Qu     157490 E=   940245.3243039184 steps=10000 RMS= 0.97011     Markov E=    -407.0916880     t=   642781.6
Qu     157491 E=     -407.0916194942 steps=  354 RMS= 0.96691E-03 Markov E=    -407.0916880     t=   642782.5
Qu     157492 E=     -397.7686877925 steps=  550 RMS= 0.76454E-03 Markov E=    -407.0916195     t=   642784.3
Qu     157493 E=     -393.9687819778 steps=  430 RMS= 0.89649E-03 Markov E=    -407.0916195     t=   642785.5
Qu     157494 E=     -407.0916618409 steps=  409 RMS= 0.91154E-03 Markov E=    -407.0916195     t=   642786.6
Qu     157495 E=     -406.6456067577 steps=  423 RMS= 0.90511E-03 Markov E=    -407.0916618     t=   642787.8
Qu     157496 E=     -406.6455794132 steps=  343 RMS= 0.80914E-03 Markov E=    -406.6456068     t=   642788.7
Qu     157497 E=     -393.6836107687 steps=  624 RMS= 0.79690E-03 Markov E=    -406.6455794     t=   642790.8
Qu     157498 E=     -399.4948197455 steps=  650 RMS= 0.85185E-03 Markov E=    -406.6455794     t=   642793.0
Qu     157499 E=     -398.8080393999 steps=  380 RMS= 0.84836E-03 Markov E=    -406.6455794     t=   642794.0
Qu     157500 E=     -389.3233634229 steps=  591 RMS= 0.88813E-03 Markov E=    -406.6455794     t=   642795.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     157501 E=     -393.9153497807 steps=  498 RMS= 0.99630E-03 Markov E=    -406.6455794     t=   642797.5
Qu     157502 E=     -400.1784437415 steps=  357 RMS= 0.95270E-03 Markov E=    -406.6455794     t=   642798.4
WARNING - Quench  157503  did not converge
Qu     157503 E=   577334.0874931084 steps=10000 RMS= 0.32304     Markov E=    -406.6455794     t=   642843.9
Qu     157504 E=     -406.6455932698 steps=  361 RMS= 0.65231E-03 Markov E=    -406.6455794     t=   642844.8
Qu     157505 E=     -398.8977939120 steps=  519 RMS= 0.59506E-03 Markov E=    -406.6455933     t=   642846.4
Qu     157506 E=     -394.2404507639 steps=  723 RMS= 0.93221E-03 Markov E=    -406.6455933     t=   642848.9
Qu     157507 E=     -385.5358088500 steps=  677 RMS= 0.85914E-03 Markov E=    -406.6455933     t=   642851.1
Qu     157508 E=     -398.8977305216 steps=  446 RMS= 0.91799E-03 Markov E=    -406.6455933     t=   642852.4
Qu     157509 E=     -395.0235328437 steps=  919 RMS= 0.90066E-03 Markov E=    -406.6455933     t=   642855.7
Qu     157510 E=     -400.7493330218 steps=  668 RMS= 0.82103E-03 Markov E=    -406.6455933     t=   642858.0
Qu     157511 E=     -400.1283675147 steps=  464 RMS= 0.98180E-03 Markov E=    -406.6455933     t=   642859.3
Qu     157512 E=     -406.6455698015 steps=  325 RMS= 0.94886E-03 Markov E=    -406.6455933     t=   642860.1
Qu     157513 E=     -406.6455912827 steps=  392 RMS= 0.98469E-03 Markov E=    -406.6455698     t=   642861.2
Qu     157514 E=     -393.8057061275 steps=  868 RMS= 0.85050E-03 Markov E=    -406.6455913     t=   642864.4
Qu     157515 E=     -398.8977470762 steps=  529 RMS= 0.96322E-03 Markov E=    -406.6455913     t=   642866.0
Qu     157516 E=     -400.1283938450 steps=  652 RMS= 0.99767E-03 Markov E=    -406.6455913     t=   642868.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157517  did not converge
Qu     157517 E=  1644853.7245432310 steps= 4937 RMS= 0.29211E-01 Markov E=    -406.6455913     t=   642890.2
Qu     157518 E=     -405.8183361031 steps=  535 RMS= 0.92418E-03 Markov E=    -406.6455913     t=   642891.9
Qu     157519 E=     -376.0261725881 steps=  551 RMS= 0.99695E-03 Markov E=    -405.8183361     t=   642893.7
Qu     157520 E=     -405.8183309987 steps=  402 RMS= 0.86015E-03 Markov E=    -405.8183361     t=   642894.8
Qu     157521 E=     -378.2890898287 steps=  719 RMS= 0.83567E-03 Markov E=    -405.8183310     t=   642897.2
Qu     157522 E=     -390.2710060767 steps=  758 RMS= 0.67299E-03 Markov E=    -405.8183310     t=   642899.9
Qu     157523 E=     -400.4127727000 steps=  422 RMS= 0.90481E-03 Markov E=    -405.8183310     t=   642901.1
Qu     157524 E=     -405.8183414005 steps=  334 RMS= 0.87327E-03 Markov E=    -405.8183310     t=   642901.9
Qu     157525 E=     -400.1294475345 steps=  566 RMS= 0.92175E-03 Markov E=    -405.8183414     t=   642903.8
Qu     157526 E=     -400.1417168071 steps=  724 RMS= 0.86301E-03 Markov E=    -405.8183414     t=   642906.2
Qu     157527 E=     -376.9783013727 steps=  860 RMS= 0.93429E-03 Markov E=    -400.1417168     t=   642909.3
Qu     157528 E=     -400.1284189768 steps=  444 RMS= 0.68729E-03 Markov E=    -400.1417168     t=   642910.6
Qu     157529 E=     -388.9489244296 steps=  831 RMS= 0.63735E-03 Markov E=    -400.1284190     t=   642913.4
Qu     157530 E=     -399.4707662768 steps=  717 RMS= 0.99872E-03 Markov E=    -400.1284190     t=   642915.8
Qu     157531 E=     -384.1073293942 steps=  556 RMS= 0.91627E-03 Markov E=    -400.1284190     t=   642917.6
Qu     157532 E=     -388.1291244705 steps=  748 RMS= 0.91454E-03 Markov E=    -400.1284190     t=   642920.2
Qu     157533 E=     -393.6532696238 steps=  741 RMS= 0.90043E-03 Markov E=    -400.1284190     t=   642922.8
Qu     157534 E=     -388.0891925215 steps= 1026 RMS= 0.93382E-03 Markov E=    -400.1284190     t=   642926.6
Qu     157535 E=     -406.6455830874 steps=  330 RMS= 0.93591E-03 Markov E=    -400.1284190     t=   642927.4
Qu     157536 E=     -398.8977205217 steps=  859 RMS= 0.69223E-03 Markov E=    -406.6455831     t=   642930.5
Qu     157537 E=     -400.1283748162 steps=  395 RMS= 0.92226E-03 Markov E=    -406.6455831     t=   642931.6
Qu     157538 E=     -387.0423772190 steps=  830 RMS= 0.70448E-03 Markov E=    -406.6455831     t=   642934.5
Qu     157539 E=     -400.1284075649 steps=  539 RMS= 0.94776E-03 Markov E=    -406.6455831     t=   642936.2
Qu     157540 E=     -382.1250086239 steps=  602 RMS= 0.90107E-03 Markov E=    -406.6455831     t=   642938.2
Qu     157541 E=     -406.6455419207 steps=  364 RMS= 0.94146E-03 Markov E=    -406.6455831     t=   642939.1
Qu     157542 E=     -406.6456125909 steps=  434 RMS= 0.68185E-03 Markov E=    -406.6455419     t=   642940.4
Qu     157543 E=     -400.1284010245 steps=  388 RMS= 0.94753E-03 Markov E=    -406.6456126     t=   642941.5
Qu     157544 E=     -406.6454735195 steps=  364 RMS= 0.98918E-03 Markov E=    -406.6456126     t=   642942.4
Qu     157545 E=     -406.6455816976 steps=  382 RMS= 0.83166E-03 Markov E=    -406.6454735     t=   642943.5
Qu     157546 E=     -400.1284281877 steps=  758 RMS= 0.79580E-03 Markov E=    -406.6455817     t=   642946.2
Qu     157547 E=     2081.8167929378 steps=  426 RMS= 0.92595E-03 Markov E=    -406.6455817     t=   642947.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157548  did not converge
Qu     157548 E=   407368.1164020565 steps= 5138 RMS= 0.26022E-02 Markov E=    -406.6455817     t=   642970.7
Qu     157549 E=     -388.4417606034 steps=  653 RMS= 0.97460E-03 Markov E=    -406.6455817     t=   642972.9
Qu     157550 E=     -400.2683731723 steps=  778 RMS= 0.76957E-03 Markov E=    -406.6455817     t=   642975.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     157551 E=     -395.7071588596 steps=  505 RMS= 0.96939E-03 Markov E=    -406.6455817     t=   642977.1
Qu     157552 E=     -394.6311374668 steps=  761 RMS= 0.95112E-03 Markov E=    -406.6455817     t=   642979.7
Qu     157553 E=     -406.6456001825 steps=  395 RMS= 0.93392E-03 Markov E=    -406.6455817     t=   642980.8
Qu     157554 E=     -406.6455728291 steps=  373 RMS= 0.81174E-03 Markov E=    -406.6456002     t=   642981.9
Qu     157555 E=     -395.7071436762 steps=  716 RMS= 0.95835E-03 Markov E=    -406.6455728     t=   642984.8
Qu     157556 E=     -400.1283840731 steps=  551 RMS= 0.93739E-03 Markov E=    -406.6455728     t=   642986.8
Qu     157557 E=     -393.5427529566 steps=  940 RMS= 0.89612E-03 Markov E=    -406.6455728     t=   642990.9
Qu     157558 E=     -394.0588860184 steps=  527 RMS= 0.96710E-03 Markov E=    -406.6455728     t=   642992.7
Qu     157559 E=     -398.8977716501 steps=  438 RMS= 0.95327E-03 Markov E=    -406.6455728     t=   642994.1
Qu     157560 E=     -400.7493921814 steps=  481 RMS= 0.94064E-03 Markov E=    -406.6455728     t=   642995.7
Qu     157561 E=     4143.0623579415 steps=  777 RMS= 0.75201E-03 Markov E=    -406.6455728     t=   642998.9
Qu     157562 E=     -396.5917451968 steps=  426 RMS= 0.93117E-03 Markov E=    -406.6455728     t=   643000.3
Qu     157563 E=     -387.7788090431 steps=  594 RMS= 0.91897E-03 Markov E=    -406.6455728     t=   643002.5
Qu     157564 E=     -392.2113367449 steps=  608 RMS= 0.98034E-03 Markov E=    -406.6455728     t=   643004.8
Qu     157565 E=     -400.4077113004 steps=  424 RMS= 0.96289E-03 Markov E=    -406.6455728     t=   643006.1
Qu     157566 E=     -400.1284179704 steps=  480 RMS= 0.82004E-03 Markov E=    -406.6455728     t=   643007.8
Qu     157567 E=     -400.1283586712 steps=  622 RMS= 0.86544E-03 Markov E=    -406.6455728     t=   643010.2
Qu     157568 E=     -398.8977769006 steps=  434 RMS= 0.83682E-03 Markov E=    -406.6455728     t=   643011.6
Qu     157569 E=     -403.5887884379 steps=  704 RMS= 0.75205E-03 Markov E=    -406.6455728     t=   643014.5
Qu     157570 E=     -400.1295265529 steps=  930 RMS= 0.84577E-03 Markov E=    -406.6455728     t=   643018.5
Qu     157571 E=     -398.8977342961 steps=  554 RMS= 0.97240E-03 Markov E=    -406.6455728     t=   643020.6
Qu     157572 E=     -406.6455522875 steps=  498 RMS= 0.96541E-03 Markov E=    -406.6455728     t=   643022.3
Qu     157573 E=     -400.1041377423 steps=  605 RMS= 0.82520E-03 Markov E=    -406.6455523     t=   643024.6
Qu     157574 E=     -400.1284151799 steps=  595 RMS= 0.67407E-03 Markov E=    -406.6455523     t=   643026.8
Qu     157575 E=     -400.1284018065 steps=  418 RMS= 0.97602E-03 Markov E=    -406.6455523     t=   643028.1
Qu     157576 E=     -406.6456027770 steps=  682 RMS= 0.80318E-03 Markov E=    -406.6455523     t=   643030.8
Qu     157577 E=     -406.6455844709 steps=  300 RMS= 0.91666E-03 Markov E=    -406.6456028     t=   643031.6
Qu     157578 E=     -406.6455819358 steps=  377 RMS= 0.77884E-03 Markov E=    -406.6455845     t=   643032.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157579  did not converge
Qu     157579 E=   418581.0803592732 steps= 6397 RMS= 0.56627E-02 Markov E=    -406.6455819     t=   643068.0
Qu     157580 E=     -383.3082592586 steps=  609 RMS= 0.98487E-03 Markov E=    -406.6455819     t=   643070.3
Qu     157581 E=     3287.0723263776 steps=  655 RMS= 0.91443E-03 Markov E=    -406.6455819     t=   643072.8
Qu     157582 E=     -406.6455482424 steps=  288 RMS= 0.99425E-03 Markov E=    -406.6455819     t=   643073.6
Qu     157583 E=     -405.8183361746 steps=  504 RMS= 0.97508E-03 Markov E=    -406.6455482     t=   643075.3
Qu     157584 E=     -406.6455850065 steps=  313 RMS= 0.95646E-03 Markov E=    -406.6455482     t=   643076.2
Qu     157585 E=     -394.6306984223 steps=  694 RMS= 0.75025E-03 Markov E=    -406.6455850     t=   643079.0
Qu     157586 E=     -400.1283763108 steps=  406 RMS= 0.97267E-03 Markov E=    -406.6455850     t=   643080.2
Qu     157587 E=     -395.4871547541 steps=  500 RMS= 0.96288E-03 Markov E=    -406.6455850     t=   643081.9
Qu     157588 E=     -406.6456023717 steps=  372 RMS= 0.94103E-03 Markov E=    -406.6455850     t=   643083.0
Qu     157589 E=     -406.7830704834 steps=  336 RMS= 0.89508E-03 Markov E=    -406.6456024     t=   643084.0
Qu     157590 E=     -400.3849413143 steps=  455 RMS= 0.94346E-03 Markov E=    -406.7830705     t=   643085.5
Qu     157591 E=     -398.9879792610 steps=  390 RMS= 0.87979E-03 Markov E=    -406.7830705     t=   643086.6
Qu     157592 E=     -406.7830914483 steps=  447 RMS= 0.99297E-03 Markov E=    -406.7830705     t=   643088.1
Qu     157593 E=     -400.3849533231 steps=  412 RMS= 0.99509E-03 Markov E=    -406.7830914     t=   643089.3
Qu     157594 E=     -406.7830578539 steps=  355 RMS= 0.88832E-03 Markov E=    -406.7830914     t=   643090.4
Qu     157595 E=     -406.7830687454 steps=  333 RMS= 0.90697E-03 Markov E=    -406.7830579     t=   643091.3
Qu     157596 E=     -385.3315570067 steps=  684 RMS= 0.95740E-03 Markov E=    -406.7830687     t=   643093.9
Qu     157597 E=     -400.3046925510 steps=  475 RMS= 0.83710E-03 Markov E=    -406.7830687     t=   643095.5
Qu     157598 E=     -406.7830877065 steps=  348 RMS= 0.82953E-03 Markov E=    -406.7830687     t=   643096.5
Qu     157599 E=     2096.6017818335 steps=  557 RMS= 0.92232E-03 Markov E=    -406.7830877     t=   643098.6
Qu     157600 E=     -400.3849407426 steps=  377 RMS= 0.90973E-03 Markov E=    -406.7830877     t=   643099.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157601  did not converge
Qu     157601 E=   418586.7823175652 steps= 6433 RMS= 0.69265E-02 Markov E=    -406.7830877     t=   643134.6
Qu     157602 E=     -400.3849375615 steps=  551 RMS= 0.98966E-03 Markov E=    -406.7830877     t=   643136.6
Qu     157603 E=     -406.7830814907 steps=  329 RMS= 0.85085E-03 Markov E=    -406.7830877     t=   643137.5
Qu     157604 E=     -406.7830732857 steps=  408 RMS= 0.94004E-03 Markov E=    -406.7830815     t=   643138.8
Qu     157605 E=     -397.0217856459 steps=  396 RMS= 0.92717E-03 Markov E=    -406.7830733     t=   643140.0
Qu     157606 E=     -401.0798723687 steps=  898 RMS= 0.89790E-03 Markov E=    -406.7830733     t=   643144.0
Qu     157607 E=     -406.7830899844 steps=  312 RMS= 0.94802E-03 Markov E=    -406.7830733     t=   643144.9
Qu     157608 E=     -400.3849383824 steps=  424 RMS= 0.94859E-03 Markov E=    -406.7830900     t=   643146.2
Qu     157609 E=     -396.8947413713 steps=  370 RMS= 0.97135E-03 Markov E=    -406.7830900     t=   643147.3
Qu     157610 E=     -398.9879652400 steps=  367 RMS= 0.84270E-03 Markov E=    -406.7830900     t=   643148.4
Qu     157611 E=     -406.7830924247 steps=  384 RMS= 0.70550E-03 Markov E=    -406.7830900     t=   643149.6
Qu     157612 E=     -406.7830778592 steps=  412 RMS= 0.99530E-03 Markov E=    -406.7830924     t=   643150.8
Qu     157613 E=     -400.3849594030 steps=  411 RMS= 0.80121E-03 Markov E=    -406.7830779     t=   643152.1
Qu     157614 E=     -406.7830956777 steps=  369 RMS= 0.81277E-03 Markov E=    -406.7830779     t=   643153.2
Qu     157615 E=     -400.3849439682 steps=  435 RMS= 0.97946E-03 Markov E=    -406.7830957     t=   643154.6
Qu     157616 E=     2111.3119645201 steps=  809 RMS= 0.71676E-03 Markov E=    -406.7830957     t=   643158.0
Qu     157617 E=     2081.6793966329 steps=  498 RMS= 0.85358E-03 Markov E=    -406.7830957     t=   643159.7
Qu     157618 E=     -406.7830653050 steps=  375 RMS= 0.99726E-03 Markov E=    -406.7830957     t=   643160.8
Qu     157619 E=     -409.7445715620 steps=  373 RMS= 0.84769E-03 Markov E=    -406.7830653     t=   643161.9
Qu     157620 E=     -405.8250623412 steps=  423 RMS= 0.89328E-03 Markov E=    -409.7445716     t=   643163.3
Qu     157621 E=     -409.7445497462 steps=  465 RMS= 0.93638E-03 Markov E=    -405.8250623     t=   643164.8
Qu     157622 E=     -405.8250422458 steps=  495 RMS= 0.71980E-03 Markov E=    -409.7445497     t=   643166.5
Qu     157623 E=     -405.8679159672 steps=  408 RMS= 0.93795E-03 Markov E=    -409.7445497     t=   643167.7
Qu     157624 E=     -409.7445422539 steps=  333 RMS= 0.98833E-03 Markov E=    -409.7445497     t=   643168.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157625  did not converge
Qu     157625 E=   418578.4352221778 steps= 5586 RMS= 0.51685E-02 Markov E=    -409.7445423     t=   643199.2
Qu     157626 E=     -401.4258556969 steps=  595 RMS= 0.95789E-03 Markov E=    -409.7445423     t=   643201.5
Qu     157627 E=     -407.3210639575 steps=  453 RMS= 0.95167E-03 Markov E=    -409.7445423     t=   643202.9
Qu     157628 E=     -409.7445379856 steps=  298 RMS= 0.97165E-03 Markov E=    -409.7445423     t=   643203.7
Qu     157629 E=     -405.8250508598 steps=  480 RMS= 0.93027E-03 Markov E=    -409.7445380     t=   643205.4
Qu     157630 E=     -405.8250468953 steps=  464 RMS= 0.83568E-03 Markov E=    -405.8250509     t=   643206.9
Qu     157631 E=     -405.8250517239 steps=  501 RMS= 0.95019E-03 Markov E=    -405.8250469     t=   643208.6
Qu     157632 E=     -401.4518344657 steps=  525 RMS= 0.92889E-03 Markov E=    -405.8250517     t=   643210.5
Qu     157633 E=     -405.8250784057 steps=  514 RMS= 0.97132E-03 Markov E=    -405.8250517     t=   643212.3
Qu     157634 E=     -405.8250476497 steps=  406 RMS= 0.71063E-03 Markov E=    -405.8250784     t=   643213.6
Qu     157635 E=     -405.8250430540 steps=  322 RMS= 0.87789E-03 Markov E=    -405.8250476     t=   643214.5
Qu     157636 E=     -405.8250802079 steps=  513 RMS= 0.97223E-03 Markov E=    -405.8250431     t=   643216.3
Qu     157637 E=     -405.8257524641 steps=  698 RMS= 0.89648E-03 Markov E=    -405.8250802     t=   643219.1
Qu     157638 E=     -405.8250477556 steps=  394 RMS= 0.95421E-03 Markov E=    -405.8257525     t=   643220.3
Qu     157639 E=     -409.7447077324 steps=  563 RMS= 0.99264E-03 Markov E=    -405.8250478     t=   643222.4
Qu     157640 E=     -409.7445485253 steps=  370 RMS= 0.69335E-03 Markov E=    -409.7447077     t=   643223.4
Qu     157641 E=     -401.2030818934 steps=  868 RMS= 0.90086E-03 Markov E=    -409.7445485     t=   643227.1
Qu     157642 E=     -409.7445528739 steps=  301 RMS= 0.93176E-03 Markov E=    -409.7445485     t=   643227.9
Qu     157643 E=     -398.0640951653 steps=  544 RMS= 0.89590E-03 Markov E=    -409.7445529     t=   643229.8
Qu     157644 E=     -409.7445640406 steps=  371 RMS= 0.78003E-03 Markov E=    -409.7445529     t=   643230.9
Qu     157645 E=     -383.1524134460 steps=  941 RMS= 0.80644E-03 Markov E=    -409.7445640     t=   643235.1
Qu     157646 E=     -405.9202448364 steps=  852 RMS= 0.97798E-03 Markov E=    -409.7445640     t=   643238.7
Qu     157647 E=     -395.5816418285 steps=  606 RMS= 0.88882E-03 Markov E=    -409.7445640     t=   643241.0
Qu     157648 E=     -387.7962914345 steps=  577 RMS= 0.92009E-03 Markov E=    -409.7445640     t=   643243.2
Qu     157649 E=     -398.0260551932 steps=  715 RMS= 0.98672E-03 Markov E=    -409.7445640     t=   643246.1
Qu     157650 E=     -375.8253549954 steps=  631 RMS= 0.94806E-03 Markov E=    -409.7445640     t=   643248.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     157651 E=     -383.5542094671 steps=  581 RMS= 0.80110E-03 Markov E=    -409.7445640     t=   643250.5
Qu     157652 E=     -409.7445600669 steps=  398 RMS= 0.99645E-03 Markov E=    -409.7445640     t=   643251.8
WARNING - Quench  157653  did not converge
Qu     157653 E=   919929.1099029046 steps=10000 RMS= 0.56130     Markov E=    -409.7445601     t=   643306.4
Qu     157654 E=     -409.7445609884 steps=  325 RMS= 0.95476E-03 Markov E=    -409.7445601     t=   643307.3
Qu     157655 E=     -398.0641182151 steps=  417 RMS= 0.97694E-03 Markov E=    -409.7445610     t=   643308.6
Qu     157656 E=     -409.7445644057 steps=  361 RMS= 0.94504E-03 Markov E=    -409.7445610     t=   643309.6
Qu     157657 E=     -391.4098666977 steps=  648 RMS= 0.86218E-03 Markov E=    -409.7445644     t=   643312.1
Qu     157658 E=     -409.7445479405 steps=  356 RMS= 0.99192E-03 Markov E=    -409.7445644     t=   643313.2
Qu     157659 E=     -384.9500730088 steps=  670 RMS= 0.73826E-03 Markov E=    -409.7445479     t=   643315.8
Qu     157660 E=     -409.7445753632 steps=  382 RMS= 0.83458E-03 Markov E=    -409.7445479     t=   643317.0
Qu     157661 E=     -398.0641435533 steps=  296 RMS= 0.92581E-03 Markov E=    -409.7445754     t=   643317.8
Qu     157662 E=     -409.7445685331 steps=  390 RMS= 0.93015E-03 Markov E=    -409.7445754     t=   643318.9
Qu     157663 E=     -409.7445504417 steps=  349 RMS= 0.87612E-03 Markov E=    -409.7445685     t=   643319.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157664  did not converge
Qu     157664 E=   557873.5948105847 steps= 5427 RMS= 0.10087E-01 Markov E=    -409.7445504     t=   643349.7
Qu     157665 E=     2087.7776272154 steps=  496 RMS= 0.97201E-03 Markov E=    -409.7445504     t=   643351.4
Qu     157666 E=     -405.8250845910 steps=  501 RMS= 0.84822E-03 Markov E=    -409.7445504     t=   643353.2
Qu     157667 E=     -401.6079117896 steps=  498 RMS= 0.82242E-03 Markov E=    -409.7445504     t=   643354.9
Qu     157668 E=     -392.7072911688 steps=  498 RMS= 0.85857E-03 Markov E=    -409.7445504     t=   643356.6
Qu     157669 E=     -409.7445457425 steps=  324 RMS= 0.98198E-03 Markov E=    -409.7445504     t=   643357.5
Qu     157670 E=     -388.3790242705 steps=  969 RMS= 0.88476E-03 Markov E=    -409.7445457     t=   643361.8
Qu     157671 E=     -399.9112699408 steps=  668 RMS= 0.86484E-03 Markov E=    -409.7445457     t=   643364.4
Qu     157672 E=     -405.8250753212 steps=  458 RMS= 0.95441E-03 Markov E=    -409.7445457     t=   643365.9
WARNING - Quench  157673  did not converge
Qu     157673 E=  1644849.2189437010 steps=10000 RMS= 0.37561     Markov E=    -409.7445457     t=   643421.0
Qu     157674 E=     -405.8250573834 steps=  419 RMS= 0.99159E-03 Markov E=    -409.7445457     t=   643422.3
Qu     157675 E=     -409.7445367477 steps=  400 RMS= 0.97025E-03 Markov E=    -409.7445457     t=   643423.6
Qu     157676 E=     -409.7445487161 steps=  364 RMS= 0.95119E-03 Markov E=    -409.7445367     t=   643424.6
Qu     157677 E=     -409.7445705157 steps=  349 RMS= 0.86235E-03 Markov E=    -409.7445487     t=   643425.6
Qu     157678 E=     -396.1793355499 steps=  984 RMS= 0.95119E-03 Markov E=    -409.7445705     t=   643430.0
Qu     157679 E=     -409.7445807592 steps=  324 RMS= 0.81854E-03 Markov E=    -409.7445705     t=   643430.9
Qu     157680 E=     -405.8250613769 steps=  479 RMS= 0.99133E-03 Markov E=    -409.7445808     t=   643432.6
Qu     157681 E=     -405.8250662508 steps=  457 RMS= 0.95625E-03 Markov E=    -409.7445808     t=   643434.1
Qu     157682 E=     -406.7830651110 steps=  415 RMS= 0.92706E-03 Markov E=    -409.7445808     t=   643435.3
Qu     157683 E=     -395.0620523873 steps=  749 RMS= 0.87606E-03 Markov E=    -409.7445808     t=   643438.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157684  did not converge
Qu     157684 E=   407364.9170642592 steps= 6321 RMS= 0.18848E-01 Markov E=    -409.7445808     t=   643473.8
Qu     157685 E=     -400.3990290154 steps=  535 RMS= 0.99641E-03 Markov E=    -409.7445808     t=   643475.7
Qu     157686 E=     -400.8091573047 steps=  626 RMS= 0.83123E-03 Markov E=    -409.7445808     t=   643478.1
Qu     157687 E=     2979.2075281467 steps=  711 RMS= 0.73940E-03 Markov E=    -409.7445808     t=   643481.0
Qu     157688 E=     -392.0268074705 steps=  943 RMS= 0.92006E-03 Markov E=    -409.7445808     t=   643485.1
Qu     157689 E=     -408.6140183352 steps=  423 RMS= 0.96257E-03 Markov E=    -409.7445808     t=   643486.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157690  did not converge
Qu     157690 E=   557865.6738798690 steps= 5924 RMS= 0.26357E-02 Markov E=    -408.6140183     t=   643519.4
Qu     157691 E=     -400.4812722105 steps=  626 RMS= 0.82732E-03 Markov E=    -408.6140183     t=   643521.8
Qu     157692 E=     -408.6140386605 steps=  793 RMS= 0.83836E-03 Markov E=    -408.6140183     t=   643525.1
WARNING - Quench  157693  did not converge
Qu     157693 E=   971903.9142841866 steps=10000 RMS= 0.24639E-01 Markov E=    -408.6140387     t=   643580.7
Qu     157694 E=     -405.8576711494 steps=  672 RMS= 0.98806E-03 Markov E=    -408.6140387     t=   643583.4
Qu     157695 E=     -405.8250466622 steps=  577 RMS= 0.88545E-03 Markov E=    -408.6140387     t=   643585.5
Qu     157696 E=     -399.1354508981 steps=  568 RMS= 0.96035E-03 Markov E=    -408.6140387     t=   643587.6
Qu     157697 E=     -405.8576637522 steps=  546 RMS= 0.99016E-03 Markov E=    -408.6140387     t=   643589.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157698  did not converge
Qu     157698 E=   161547.0762400318 steps= 5466 RMS= 0.20104E-02 Markov E=    -408.6140387     t=   643619.4
Qu     157699 E=     -405.8576490642 steps=  677 RMS= 0.85880E-03 Markov E=    -408.6140387     t=   643622.1
Qu     157700 E=     -387.9921362279 steps=  756 RMS= 0.75614E-03 Markov E=    -408.6140387     t=   643625.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     157701 E=     -407.3210768803 steps=  399 RMS= 0.94541E-03 Markov E=    -408.6140387     t=   643626.5
Qu     157702 E=     -405.8591850287 steps=  666 RMS= 0.91026E-03 Markov E=    -408.6140387     t=   643629.2
Qu     157703 E=     -397.1250099358 steps=  582 RMS= 0.94632E-03 Markov E=    -408.6140387     t=   643631.4
Qu     157704 E=     -384.1420374495 steps=  798 RMS= 0.87531E-03 Markov E=    -408.6140387     t=   643634.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157705  did not converge
Qu     157705 E=   407364.9171448943 steps= 6411 RMS= 0.54219E-02 Markov E=    -408.6140387     t=   643670.2
Qu     157706 E=     -409.9812799628 steps=  445 RMS= 0.92383E-03 Markov E=    -408.6140387     t=   643671.6
Qu     157707 E=     -384.2919322077 steps=  586 RMS= 0.82937E-03 Markov E=    -409.9812800     t=   643673.8
Qu     157708 E=     -409.9812638869 steps=  304 RMS= 0.97257E-03 Markov E=    -409.9812800     t=   643674.7
Qu     157709 E=     -405.2120612506 steps=  633 RMS= 0.91499E-03 Markov E=    -409.9812639     t=   643677.1
Qu     157710 E=     -409.9812733516 steps=  622 RMS= 0.78559E-03 Markov E=    -409.9812639     t=   643679.5
Qu     157711 E=     -409.9812801890 steps=  428 RMS= 0.94253E-03 Markov E=    -409.9812734     t=   643680.9
Qu     157712 E=     -387.7492212990 steps=  606 RMS= 0.90430E-03 Markov E=    -409.9812802     t=   643683.2
Qu     157713 E=     -391.4992783447 steps=  544 RMS= 0.75452E-03 Markov E=    -409.9812802     t=   643685.1
Qu     157714 E=     -409.9812424228 steps=  351 RMS= 0.94524E-03 Markov E=    -409.9812802     t=   643686.1
Qu     157715 E=     -408.6140217750 steps=  395 RMS= 0.90553E-03 Markov E=    -409.9812424     t=   643687.3
Qu     157716 E=     -409.9812595389 steps=  333 RMS= 0.82464E-03 Markov E=    -409.9812424     t=   643688.2
Qu     157717 E=     -409.9812882802 steps=  760 RMS= 0.77005E-03 Markov E=    -409.9812595     t=   643691.4
Qu     157718 E=     -409.9812826878 steps=  323 RMS= 0.90287E-03 Markov E=    -409.9812883     t=   643692.3
Qu     157719 E=     -409.9812835013 steps=  360 RMS= 0.94638E-03 Markov E=    -409.9812827     t=   643693.3
Qu     157720 E=     -409.9812741557 steps=  389 RMS= 0.97832E-03 Markov E=    -409.9812835     t=   643694.5
Qu     157721 E=     -409.9812603225 steps=  308 RMS= 0.97435E-03 Markov E=    -409.9812742     t=   643695.3
Qu     157722 E=     -409.9812609237 steps=  442 RMS= 0.96957E-03 Markov E=    -409.9812603     t=   643696.8
Qu     157723 E=     -409.9812851058 steps=  352 RMS= 0.85289E-03 Markov E=    -409.9812609     t=   643697.8
Qu     157724 E=     -399.8016044665 steps=  456 RMS= 0.97499E-03 Markov E=    -409.9812851     t=   643699.2
Qu     157725 E=     -408.6140391286 steps=  621 RMS= 0.82868E-03 Markov E=    -409.9812851     t=   643701.6
Qu     157726 E=     -405.8576555095 steps=  433 RMS= 0.99450E-03 Markov E=    -408.6140391     t=   643703.0
Qu     157727 E=     -405.8576558790 steps=  369 RMS= 0.94759E-03 Markov E=    -405.8576555     t=   643704.1
Qu     157728 E=     2976.1504136795 steps=  715 RMS= 0.75053E-03 Markov E=    -405.8576559     t=   643707.0
Qu     157729 E=     -405.8576486040 steps=  443 RMS= 0.91557E-03 Markov E=    -405.8576559     t=   643708.4
Qu     157730 E=     -405.8611253498 steps=  623 RMS= 0.97764E-03 Markov E=    -405.8576486     t=   643710.7
Qu     157731 E=     -381.3402736191 steps=  689 RMS= 0.91694E-03 Markov E=    -405.8611253     t=   643713.5
Qu     157732 E=     -405.6423294968 steps=  852 RMS= 0.98965E-03 Markov E=    -405.8611253     t=   643717.1
Qu     157733 E=     -405.8576614295 steps=  431 RMS= 0.74932E-03 Markov E=    -405.6423295     t=   643718.4
Qu     157734 E=     -405.8250784800 steps=  493 RMS= 0.69653E-03 Markov E=    -405.8576614     t=   643720.1
Qu     157735 E=     -405.8250772803 steps=  440 RMS= 0.93064E-03 Markov E=    -405.8250785     t=   643721.5
Qu     157736 E=     -388.4925796154 steps=  550 RMS= 0.82453E-03 Markov E=    -405.8250773     t=   643723.5
Qu     157737 E=     -405.8250514801 steps=  369 RMS= 0.93572E-03 Markov E=    -405.8250773     t=   643724.6
Qu     157738 E=     -405.8250599899 steps=  386 RMS= 0.97641E-03 Markov E=    -405.8250515     t=   643725.8
Qu     157739 E=     -405.8250422422 steps=  337 RMS= 0.90930E-03 Markov E=    -405.8250600     t=   643726.7
Qu     157740 E=     -405.8285328920 steps=  736 RMS= 0.90785E-03 Markov E=    -405.8250422     t=   643729.7
Qu     157741 E=     -405.8250436170 steps=  393 RMS= 0.75956E-03 Markov E=    -405.8285329     t=   643730.9
Qu     157742 E=     -405.8295641055 steps=  785 RMS= 0.92764E-03 Markov E=    -405.8250436     t=   643734.1
Qu     157743 E=     -409.7445652213 steps=  581 RMS= 0.93836E-03 Markov E=    -405.8295641     t=   643736.3
Qu     157744 E=     -408.1310479555 steps=  409 RMS= 0.92312E-03 Markov E=    -409.7445652     t=   643737.5
Qu     157745 E=     -406.7830926666 steps=  371 RMS= 0.89712E-03 Markov E=    -409.7445652     t=   643738.6
Qu     157746 E=     -405.8250713149 steps=  468 RMS= 0.95889E-03 Markov E=    -409.7445652     t=   643740.2
Qu     157747 E=     -389.9005847368 steps=  812 RMS= 0.89482E-03 Markov E=    -409.7445652     t=   643743.1
Qu     157748 E=     -409.7445816980 steps=  548 RMS= 0.97861E-03 Markov E=    -409.7445652     t=   643744.8
Qu     157749 E=     -409.7445613545 steps=  391 RMS= 0.92123E-03 Markov E=    -409.7445817     t=   643745.9
Qu     157750 E=     -393.2828849856 steps=  675 RMS= 0.93978E-03 Markov E=    -409.7445614     t=   643748.1
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     157751 E=     -409.7445786899 steps=  385 RMS= 0.89971E-03 Markov E=    -409.7445614     t=   643749.2
Qu     157752 E=     -405.8250777273 steps=  440 RMS= 0.93592E-03 Markov E=    -409.7445787     t=   643750.5
Qu     157753 E=     -408.1310325204 steps=  365 RMS= 0.97257E-03 Markov E=    -409.7445787     t=   643751.5
Qu     157754 E=     -408.6140330454 steps=  439 RMS= 0.96399E-03 Markov E=    -409.7445787     t=   643752.7
Qu     157755 E=     -402.5626390510 steps=  414 RMS= 0.98469E-03 Markov E=    -409.7445787     t=   643753.9
Qu     157756 E=     -395.5889950151 steps=  760 RMS= 0.70069E-03 Markov E=    -409.7445787     t=   643756.5
Qu     157757 E=     -405.9213036248 steps=  550 RMS= 0.95050E-03 Markov E=    -409.7445787     t=   643758.2
WARNING - Quench  157758  did not converge
Qu     157758 E=  1644850.4798044110 steps=10000 RMS= 0.30596     Markov E=    -405.9213036     t=   643803.4
Qu     157759 E=     -405.4911645983 steps=  733 RMS= 0.96265E-03 Markov E=    -405.9213036     t=   643805.9
Qu     157760 E=     -405.8249752601 steps=  666 RMS= 0.99413E-03 Markov E=    -405.9213036     t=   643808.2
Qu     157761 E=     -405.8253792607 steps=  579 RMS= 0.89485E-03 Markov E=    -405.8249753     t=   643810.0
Qu     157762 E=     -405.8250574975 steps=  352 RMS= 0.91712E-03 Markov E=    -405.8253793     t=   643811.0
Qu     157763 E=     -405.8250269581 steps=  364 RMS= 0.89021E-03 Markov E=    -405.8250575     t=   643812.0
Qu     157764 E=     -405.8250628638 steps=  386 RMS= 0.95448E-03 Markov E=    -405.8250270     t=   643813.0
Qu     157765 E=     -389.1465909930 steps=  456 RMS= 0.81645E-03 Markov E=    -405.8250629     t=   643814.3
Qu     157766 E=     -405.8250315641 steps=  465 RMS= 0.93042E-03 Markov E=    -405.8250629     t=   643815.7
Qu     157767 E=     -405.8250620997 steps=  402 RMS= 0.89472E-03 Markov E=    -405.8250316     t=   643816.8
Qu     157768 E=     -409.7753299649 steps=  633 RMS= 0.74747E-03 Markov E=    -405.8250621     t=   643818.9
Qu     157769 E=     -405.8250684795 steps=  515 RMS= 0.99884E-03 Markov E=    -409.7753300     t=   643820.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157770  did not converge
Qu     157770 E=   557866.6442076588 steps= 3570 RMS= 0.79235E-02 Markov E=    -409.7753300     t=   643836.4
Qu     157771 E=     -409.7445621221 steps=  357 RMS= 0.97826E-03 Markov E=    -409.7753300     t=   643837.3
Qu     157772 E=     -401.3401130317 steps=  754 RMS= 0.80693E-03 Markov E=    -409.7445621     t=   643839.9
Qu     157773 E=     -409.7445387590 steps=  285 RMS= 0.81176E-03 Markov E=    -409.7445621     t=   643840.6
Qu     157774 E=     -409.7445312067 steps=  317 RMS= 0.92504E-03 Markov E=    -409.7445388     t=   643841.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157775  did not converge
Qu     157775 E=   148764.8791892444 steps=  162 RMS=  135.29     Markov E=    -409.7445312     t=   643842.6
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
LYS  12 in SEG  1 has failed the amide bond check with angle60.002 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     157776 E=     -402.5626282437 steps=  515 RMS= 0.91454E-03 Markov E=    -409.7445312     t=   643844.1
Qu     157777 E=     -405.8349848977 steps=  864 RMS= 0.93411E-03 Markov E=    -409.7445312     t=   643847.2
Qu     157778 E=     -390.2740186877 steps=  578 RMS= 0.97324E-03 Markov E=    -409.7445312     t=   643849.1
Qu     157779 E=     -385.9662560776 steps=  732 RMS= 0.93382E-03 Markov E=    -409.7445312     t=   643851.5
Qu     157780 E=     -409.7445612873 steps=  291 RMS= 0.93490E-03 Markov E=    -409.7445312     t=   643852.2
Qu     157781 E=     -410.3357851452 steps=  468 RMS= 0.85170E-03 Markov E=    -409.7445613     t=   643853.6
Qu     157782 E=     -405.4911827727 steps=  406 RMS= 0.83302E-03 Markov E=    -410.3357851     t=   643854.7
Qu     157783 E=     -405.4911861449 steps=  562 RMS= 0.66314E-03 Markov E=    -405.4911828     t=   643856.5
Qu     157784 E=     -410.3357830505 steps=  451 RMS= 0.83006E-03 Markov E=    -405.4911861     t=   643857.8
Qu     157785 E=     -390.6549596121 steps=  928 RMS= 0.69295E-03 Markov E=    -410.3357831     t=   643861.2
Qu     157786 E=     -394.7281163516 steps=  744 RMS= 0.84910E-03 Markov E=    -410.3357831     t=   643863.8
Qu     157787 E=     -410.3357656399 steps=  382 RMS= 0.92522E-03 Markov E=    -410.3357831     t=   643864.8
Qu     157788 E=     -402.1875332211 steps=  447 RMS= 0.83079E-03 Markov E=    -410.3357656     t=   643866.1
Qu     157789 E=     -393.4915362698 steps=  656 RMS= 0.83269E-03 Markov E=    -410.3357656     t=   643868.3
Qu     157790 E=     -399.4509370886 steps=  914 RMS= 0.96320E-03 Markov E=    -410.3357656     t=   643871.6
Qu     157791 E=     -400.8091504936 steps=  516 RMS= 0.96412E-03 Markov E=    -410.3357656     t=   643873.2
Qu     157792 E=     -405.4911290011 steps=  433 RMS= 0.82231E-03 Markov E=    -410.3357656     t=   643874.4
Qu     157793 E=     -410.3357810577 steps=  331 RMS= 0.82186E-03 Markov E=    -410.3357656     t=   643875.3
Qu     157794 E=     -386.2873381446 steps=  743 RMS= 0.91042E-03 Markov E=    -410.3357811     t=   643877.8
Qu     157795 E=     -385.8589489841 steps=  761 RMS= 0.77524E-03 Markov E=    -410.3357811     t=   643880.4
Qu     157796 E=     -405.4911271488 steps=  394 RMS= 0.79571E-03 Markov E=    -410.3357811     t=   643881.5
Qu     157797 E=     -410.3357681421 steps=  362 RMS= 0.93690E-03 Markov E=    -410.3357811     t=   643882.5
Qu     157798 E=     -390.3282081443 steps=  708 RMS= 0.67945E-03 Markov E=    -410.3357681     t=   643884.9
Qu     157799 E=     -400.8089744292 steps=  582 RMS= 0.99206E-03 Markov E=    -410.3357681     t=   643886.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157800  did not converge
Qu     157800 E=   563064.5343803486 steps= 3774 RMS= 0.16014E-01 Markov E=    -410.3357681     t=   643903.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     157801 E=     -407.2278224475 steps=  475 RMS= 0.84440E-03 Markov E=    -410.3357681     t=   643904.9
Qu     157802 E=     -407.2278413252 steps=  416 RMS= 0.92346E-03 Markov E=    -407.2278224     t=   643906.1
Qu     157803 E=     -397.8474111851 steps=  491 RMS= 0.96180E-03 Markov E=    -407.2278413     t=   643907.6
Qu     157804 E=     -399.2839740432 steps=  473 RMS= 0.93939E-03 Markov E=    -407.2278413     t=   643909.0
Qu     157805 E=     -399.7393383907 steps=  416 RMS= 0.87448E-03 Markov E=    -407.2278413     t=   643910.2
Qu     157806 E=     -399.2867389414 steps=  518 RMS= 0.97787E-03 Markov E=    -407.2278413     t=   643911.8
Qu     157807 E=     -402.6697680859 steps=  481 RMS= 0.93994E-03 Markov E=    -407.2278413     t=   643913.2
Qu     157808 E=     2100.6089816764 steps=  749 RMS= 0.99163E-03 Markov E=    -407.2278413     t=   643915.8
Qu     157809 E=     -399.3022476418 steps=  767 RMS= 0.78757E-03 Markov E=    -407.2278413     t=   643918.5
Qu     157810 E=     -399.0508482626 steps=  588 RMS= 0.64631E-03 Markov E=    -407.2278413     t=   643920.4
Qu     157811 E=     -399.2839586066 steps=  660 RMS= 0.79419E-03 Markov E=    -407.2278413     t=   643922.6
Qu     157812 E=     -407.2278343106 steps=  468 RMS= 0.91980E-03 Markov E=    -407.2278413     t=   643924.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157813  did not converge
Qu     157813 E=     -391.1479094366 steps=  977 RMS= 0.29158     Markov E=    -407.2278343     t=   643927.8
Qu     157814 E=     -407.2278130687 steps=  396 RMS= 0.99004E-03 Markov E=    -407.2278343     t=   643928.8
Qu     157815 E=     -407.2278176916 steps=  332 RMS= 0.96688E-03 Markov E=    -407.2278131     t=   643929.7
WARNING - Quench  157816  did not converge
Qu     157816 E=   940260.8467411000 steps=10000 RMS=  13.688     Markov E=    -407.2278177     t=   643974.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157817  did not converge
Qu     157817 E=     -388.9974251700 steps=  998 RMS= 0.30822E-01 Markov E=    -407.2278177     t=   643978.1
Qu     157818 E=     -407.2278443760 steps=  408 RMS= 0.96910E-03 Markov E=    -407.2278177     t=   643979.2
Qu     157819 E=     -399.0508381775 steps=  638 RMS= 0.91452E-03 Markov E=    -407.2278444     t=   643981.4
Qu     157820 E=     -407.2278324797 steps=  562 RMS= 0.94443E-03 Markov E=    -407.2278444     t=   643983.2
Qu     157821 E=     -407.2278077176 steps=  339 RMS= 0.97242E-03 Markov E=    -407.2278325     t=   643984.0
Qu     157822 E=     -399.0507879030 steps=  533 RMS= 0.98875E-03 Markov E=    -407.2278077     t=   643985.7
Qu     157823 E=     -399.0508435540 steps=  485 RMS= 0.86086E-03 Markov E=    -407.2278077     t=   643987.2
Qu     157824 E=     -397.8474200998 steps=  510 RMS= 0.68892E-03 Markov E=    -407.2278077     t=   643988.7
Qu     157825 E=     -407.2339297248 steps=  711 RMS= 0.93037E-03 Markov E=    -407.2278077     t=   643991.1
Qu     157826 E=     -399.0507848054 steps=  420 RMS= 0.92974E-03 Markov E=    -407.2339297     t=   643992.3
Qu     157827 E=     -399.2839464931 steps=  692 RMS= 0.82133E-03 Markov E=    -407.2339297     t=   643994.7
Qu     157828 E=     -393.0095291135 steps=  785 RMS= 0.93575E-03 Markov E=    -407.2339297     t=   643997.4
Qu     157829 E=     -397.8305307266 steps=  441 RMS= 0.91478E-03 Markov E=    -407.2339297     t=   643998.7
Qu     157830 E=     -393.2369603404 steps=  647 RMS= 0.99834E-03 Markov E=    -407.2339297     t=   644000.9
Qu     157831 E=     -393.6319237987 steps=  854 RMS= 0.96546E-03 Markov E=    -407.2339297     t=   644003.9
Qu     157832 E=     -407.2278221367 steps=  406 RMS= 0.97632E-03 Markov E=    -407.2339297     t=   644005.0
Qu     157833 E=     -399.0508275440 steps=  596 RMS= 0.92456E-03 Markov E=    -407.2278221     t=   644007.0
Qu     157834 E=     2936.5800475797 steps=  970 RMS= 0.69969E-03 Markov E=    -407.2278221     t=   644010.4
Qu     157835 E=     -407.2278242361 steps=  363 RMS= 0.91801E-03 Markov E=    -407.2278221     t=   644011.3
Qu     157836 E=     -407.2278081065 steps=  351 RMS= 0.86113E-03 Markov E=    -407.2278242     t=   644012.3
Qu     157837 E=     3278.3023358037 steps=  769 RMS= 0.85231E-03 Markov E=    -407.2278081     t=   644014.9
Qu     157838 E=     -399.7794587333 steps=  396 RMS= 0.82527E-03 Markov E=    -407.2278081     t=   644016.0
Qu     157839 E=     -401.5077289822 steps=  379 RMS= 0.94057E-03 Markov E=    -407.2278081     t=   644017.1
Qu     157840 E=     -391.6082573519 steps=  556 RMS= 0.97200E-03 Markov E=    -407.2278081     t=   644018.8
Qu     157841 E=     -396.8407144027 steps=  410 RMS= 0.92587E-03 Markov E=    -407.2278081     t=   644019.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157842  did not converge
Qu     157842 E=   404308.7734091329 steps= 5843 RMS= 0.13771E-02 Markov E=    -407.2278081     t=   644046.5
Qu     157843 E=     -397.8474285231 steps=  446 RMS= 0.96732E-03 Markov E=    -407.2278081     t=   644047.8
Qu     157844 E=     -407.2278457853 steps=  404 RMS= 0.84400E-03 Markov E=    -407.2278081     t=   644048.9
Qu     157845 E=     -407.2278322916 steps=  329 RMS= 0.94933E-03 Markov E=    -407.2278458     t=   644049.8
Qu     157846 E=     -407.2278329398 steps=  380 RMS= 0.97683E-03 Markov E=    -407.2278323     t=   644050.8
Qu     157847 E=     -383.3588664270 steps=  624 RMS= 0.69612E-03 Markov E=    -407.2278329     t=   644052.9
Qu     157848 E=     -400.7422994351 steps=  484 RMS= 0.94254E-03 Markov E=    -407.2278329     t=   644054.3
Qu     157849 E=     -399.0508117933 steps=  404 RMS= 0.69935E-03 Markov E=    -407.2278329     t=   644055.4
Qu     157850 E=     -397.8474103919 steps=  417 RMS= 0.86760E-03 Markov E=    -407.2278329     t=   644056.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     157851 E=     -397.8474358556 steps=  488 RMS= 0.83695E-03 Markov E=    -407.2278329     t=   644058.1
Qu     157852 E=     -407.2278374595 steps=  333 RMS= 0.98767E-03 Markov E=    -407.2278329     t=   644058.9
Qu     157853 E=     -402.6697723797 steps=  448 RMS= 0.93377E-03 Markov E=    -407.2278375     t=   644060.2
Qu     157854 E=     -399.2839761807 steps=  453 RMS= 0.79714E-03 Markov E=    -407.2278375     t=   644061.5
Qu     157855 E=     -407.2278528788 steps=  823 RMS= 0.97246E-03 Markov E=    -407.2278375     t=   644064.5
Qu     157856 E=     -381.8553744141 steps=  629 RMS= 0.96931E-03 Markov E=    -407.2278529     t=   644066.5
Qu     157857 E=     -399.2839846606 steps=  471 RMS= 0.85638E-03 Markov E=    -407.2278529     t=   644067.9
Qu     157858 E=     -399.2839796470 steps=  480 RMS= 0.88239E-03 Markov E=    -407.2278529     t=   644069.3
Qu     157859 E=     -396.3601177159 steps=  656 RMS= 0.97164E-03 Markov E=    -407.2278529     t=   644071.6
Qu     157860 E=     -390.4392405196 steps=  501 RMS= 0.98080E-03 Markov E=    -407.2278529     t=   644073.0
Qu     157861 E=     -394.4715375101 steps=  626 RMS= 0.62124E-03 Markov E=    -407.2278529     t=   644075.1
Qu     157862 E=     -388.1093088589 steps=  610 RMS= 0.98611E-03 Markov E=    -407.2278529     t=   644077.1
Qu     157863 E=     -399.2839865186 steps=  696 RMS= 0.76314E-03 Markov E=    -407.2278529     t=   644079.5
Qu     157864 E=     -407.2392572164 steps=  780 RMS= 0.94508E-03 Markov E=    -407.2278529     t=   644082.2
Qu     157865 E=     -402.6697687974 steps=  364 RMS= 0.97980E-03 Markov E=    -407.2392572     t=   644083.2
Qu     157866 E=     -397.0597030902 steps=  567 RMS= 0.99369E-03 Markov E=    -407.2392572     t=   644085.0
Qu     157867 E=     -399.2839979641 steps=  433 RMS= 0.50550E-03 Markov E=    -407.2392572     t=   644086.2
Qu     157868 E=     -399.2839843531 steps=  519 RMS= 0.93055E-03 Markov E=    -407.2392572     t=   644087.8
Qu     157869 E=     -393.3860648736 steps=  706 RMS= 0.84118E-03 Markov E=    -407.2392572     t=   644090.2
Qu     157870 E=     -397.0597707795 steps=  666 RMS= 0.89899E-03 Markov E=    -407.2392572     t=   644092.4
Qu     157871 E=     -394.2211440990 steps=  624 RMS= 0.95750E-03 Markov E=    -407.2392572     t=   644094.5
Qu     157872 E=     -399.2839753771 steps=  487 RMS= 0.87884E-03 Markov E=    -407.2392572     t=   644095.9
Qu     157873 E=     -397.8474282433 steps=  469 RMS= 0.97066E-03 Markov E=    -407.2392572     t=   644097.3
Qu     157874 E=     -407.2278222446 steps=  352 RMS= 0.95975E-03 Markov E=    -407.2392572     t=   644098.2
Qu     157875 E=     -407.2278460039 steps=  376 RMS= 0.83420E-03 Markov E=    -407.2278222     t=   644099.2
Qu     157876 E=     -399.0508177490 steps=  414 RMS= 0.84596E-03 Markov E=    -407.2278460     t=   644100.4
Qu     157877 E=     -399.2839710645 steps=  510 RMS= 0.85550E-03 Markov E=    -407.2278460     t=   644102.0
Qu     157878 E=     -407.2278329000 steps=  372 RMS= 0.79802E-03 Markov E=    -407.2278460     t=   644103.0
Qu     157879 E=     -407.2278463397 steps=  740 RMS= 0.90949E-03 Markov E=    -407.2278329     t=   644105.6
Qu     157880 E=     -397.8474303201 steps=  454 RMS= 0.75765E-03 Markov E=    -407.2278463     t=   644106.9
Qu     157881 E=     -407.2278182625 steps=  341 RMS= 0.95077E-03 Markov E=    -407.2278463     t=   644107.8
Qu     157882 E=     3262.0405626315 steps=  501 RMS= 0.98947E-03 Markov E=    -407.2278183     t=   644109.3
Qu     157883 E=     -400.3849124403 steps=  688 RMS= 0.93772E-03 Markov E=    -407.2278183     t=   644111.7
Qu     157884 E=     -394.2210988201 steps=  485 RMS= 0.95657E-03 Markov E=    -407.2278183     t=   644113.1
Qu     157885 E=     -407.2278424921 steps=  422 RMS= 0.79194E-03 Markov E=    -407.2278183     t=   644114.3
Qu     157886 E=     -397.8474358971 steps=  484 RMS= 0.95606E-03 Markov E=    -407.2278425     t=   644115.7
Qu     157887 E=     -399.0563080714 steps=  754 RMS= 0.62964E-03 Markov E=    -407.2278425     t=   644118.3
Qu     157888 E=     -399.0508221968 steps=  391 RMS= 0.97098E-03 Markov E=    -407.2278425     t=   644119.4
Qu     157889 E=     -407.2278298871 steps=  346 RMS= 0.93903E-03 Markov E=    -407.2278425     t=   644120.3
Qu     157890 E=     -397.8474102113 steps=  603 RMS= 0.94299E-03 Markov E=    -407.2278299     t=   644122.3
Qu     157891 E=     -399.0507916758 steps=  649 RMS= 0.99934E-03 Markov E=    -407.2278299     t=   644124.4
Qu     157892 E=     -407.2278240123 steps=  445 RMS= 0.90147E-03 Markov E=    -407.2278299     t=   644125.7
Qu     157893 E=     -385.4846394701 steps=  474 RMS= 0.88158E-03 Markov E=    -407.2278240     t=   644127.1
Qu     157894 E=     -378.8743750002 steps=  719 RMS= 0.98877E-03 Markov E=    -407.2278240     t=   644129.6
Qu     157895 E=     -399.2839904015 steps=  613 RMS= 0.62607E-03 Markov E=    -407.2278240     t=   644131.6
Qu     157896 E=     -407.2319687456 steps=  765 RMS= 0.84981E-03 Markov E=    -407.2278240     t=   644134.3
Qu     157897 E=   147630.6375658695 steps= 4955 RMS= 0.59301E-03 Markov E=    -407.2319687     t=   644156.6
Qu     157898 E=     -402.6697363779 steps=  374 RMS= 0.98897E-03 Markov E=    -407.2319687     t=   644157.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157899  did not converge
Qu     157899 E=   550042.8377556257 steps= 7394 RMS= 0.83080E-02 Markov E=    -402.6697364     t=   644189.7
Qu     157900 E=     -396.6160171241 steps=  396 RMS= 0.92401E-03 Markov E=    -402.6697364     t=   644190.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     157901 E=     -394.6468037990 steps=  509 RMS= 0.92580E-03 Markov E=    -402.6697364     t=   644192.4
Qu     157902 E=     -393.0686350164 steps=  729 RMS= 0.69580E-03 Markov E=    -402.6697364     t=   644194.8
Qu     157903 E=     -393.0414618698 steps=  589 RMS= 0.62965E-03 Markov E=    -402.6697364     t=   644196.7
Qu     157904 E=     -393.7585439260 steps=  369 RMS= 0.98946E-03 Markov E=    -402.6697364     t=   644197.7
Qu     157905 E=     -394.6468343333 steps=  418 RMS= 0.96933E-03 Markov E=    -402.6697364     t=   644198.9
Qu     157906 E=     -402.6697342818 steps=  328 RMS= 0.87550E-03 Markov E=    -402.6697364     t=   644199.7
Qu     157907 E=     -402.6697515669 steps=  431 RMS= 0.97801E-03 Markov E=    -402.6697343     t=   644201.0
Qu     157908 E=     -393.0417742850 steps=  860 RMS= 0.96696E-03 Markov E=    -402.6697516     t=   644204.0
Qu     157909 E=     -402.6697560230 steps=  358 RMS= 0.73649E-03 Markov E=    -402.6697516     t=   644205.0
Qu     157910 E=     -393.0413956610 steps=  590 RMS= 0.99568E-03 Markov E=    -402.6697560     t=   644206.9
Qu     157911 E=     -396.8669671500 steps=  464 RMS= 0.73731E-03 Markov E=    -402.6697560     t=   644208.2
Qu     157912 E=     -393.2203136839 steps=  858 RMS= 0.84491E-03 Markov E=    -402.6697560     t=   644211.2
Qu     157913 E=     -392.7608868079 steps=  504 RMS= 0.78322E-03 Markov E=    -402.6697560     t=   644212.7
Qu     157914 E=     -396.6402866594 steps=  602 RMS= 0.81814E-03 Markov E=    -402.6697560     t=   644214.6
Qu     157915 E=     -396.8669613918 steps=  466 RMS= 0.63628E-03 Markov E=    -402.6697560     t=   644216.0
Qu     157916 E=     -396.8669425655 steps=  687 RMS= 0.97695E-03 Markov E=    -402.6697560     t=   644218.4
Qu     157917 E=     -393.0414411522 steps=  537 RMS= 0.96773E-03 Markov E=    -402.6697560     t=   644220.0
Qu     157918 E=     -400.6841426556 steps=  410 RMS= 0.98612E-03 Markov E=    -402.6697560     t=   644221.2
Qu     157919 E=     -393.0414680440 steps=  544 RMS= 0.79859E-03 Markov E=    -402.6697560     t=   644222.9
Qu     157920 E=     -403.0093995699 steps=  429 RMS= 0.78229E-03 Markov E=    -402.6697560     t=   644224.1
Qu     157921 E=     -396.1097722596 steps=  504 RMS= 0.93775E-03 Markov E=    -403.0093996     t=   644225.7
Qu     157922 E=     -399.7393486622 steps=  441 RMS= 0.84364E-03 Markov E=    -403.0093996     t=   644226.9
Qu     157923 E=     -403.0093904542 steps=  354 RMS= 0.63987E-03 Markov E=    -403.0093996     t=   644227.9
Qu     157924 E=     -403.0093870602 steps=  350 RMS= 0.97299E-03 Markov E=    -403.0093905     t=   644228.8
Qu     157925 E=     -363.5736916747 steps=  935 RMS= 0.70946E-03 Markov E=    -403.0093871     t=   644232.2
Qu     157926 E=     -399.9820271913 steps=  730 RMS= 0.82471E-03 Markov E=    -403.0093871     t=   644234.7
Qu     157927 E=     -396.3600755121 steps=  363 RMS= 0.90764E-03 Markov E=    -403.0093871     t=   644235.6
Qu     157928 E=     -396.3601115043 steps=  319 RMS= 0.86580E-03 Markov E=    -403.0093871     t=   644236.5
Qu     157929 E=     -403.0093615393 steps=  322 RMS= 0.85106E-03 Markov E=    -403.0093871     t=   644237.3
Qu     157930 E=     -403.0093871775 steps=  370 RMS= 0.84927E-03 Markov E=    -403.0093615     t=   644238.3
Qu     157931 E=     -390.4352115441 steps=  669 RMS= 0.87028E-03 Markov E=    -403.0093872     t=   644240.6
Qu     157932 E=     -399.9854619631 steps=  452 RMS= 0.91271E-03 Markov E=    -403.0093872     t=   644241.8
Qu     157933 E=     -400.0339035064 steps=  475 RMS= 0.81654E-03 Markov E=    -403.0093872     t=   644243.2
Qu     157934 E=     -389.4147756804 steps=  512 RMS= 0.89967E-03 Markov E=    -400.0339035     t=   644244.8
Qu     157935 E=     -395.1967526601 steps=  396 RMS= 0.92041E-03 Markov E=    -400.0339035     t=   644245.9
Qu     157936 E=     -401.5630775176 steps=  313 RMS= 0.75580E-03 Markov E=    -400.0339035     t=   644246.7
Qu     157937 E=     -404.0628051067 steps=  389 RMS= 0.94412E-03 Markov E=    -401.5630775     t=   644247.8
Qu     157938 E=     -386.5287124795 steps=  672 RMS= 0.95272E-03 Markov E=    -404.0628051     t=   644250.0
Qu     157939 E=     -405.6090290318 steps=  633 RMS= 0.99227E-03 Markov E=    -404.0628051     t=   644252.1
Qu     157940 E=     -400.9030046572 steps=  586 RMS= 0.95493E-03 Markov E=    -405.6090290     t=   644254.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157941  did not converge
Qu     157941 E=   407367.6475767851 steps= 5547 RMS= 0.76118E-02 Markov E=    -405.6090290     t=   644279.2
Qu     157942 E=     -399.8357350147 steps=  536 RMS= 0.93467E-03 Markov E=    -405.6090290     t=   644280.9
Qu     157943 E=     -397.2890202798 steps=  990 RMS= 0.79953E-03 Markov E=    -405.6090290     t=   644284.5
Qu     157944 E=     -400.9028075602 steps=  470 RMS= 0.79797E-03 Markov E=    -405.6090290     t=   644285.9
Qu     157945 E=     -405.6090123790 steps=  358 RMS= 0.92584E-03 Markov E=    -405.6090290     t=   644286.9
Qu     157946 E=     -405.6090189676 steps=  348 RMS= 0.96089E-03 Markov E=    -405.6090124     t=   644287.8
Qu     157947 E=     -405.6090395083 steps=  383 RMS= 0.93093E-03 Markov E=    -405.6090190     t=   644288.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157948  did not converge
Qu     157948 E=  1740579.0988387990 steps= 7966 RMS= 0.68172E-01 Markov E=    -405.6090395     t=   644324.7
Qu     157949 E=     -405.6090266169 steps=  358 RMS= 0.80978E-03 Markov E=    -405.6090395     t=   644325.6
Qu     157950 E=     -405.6090325588 steps=  453 RMS= 0.97720E-03 Markov E=    -405.6090266     t=   644327.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     157951 E=     -400.0811914249 steps=  764 RMS= 0.94590E-03 Markov E=    -405.6090326     t=   644329.6
Qu     157952 E=     -408.3514099731 steps=  341 RMS= 0.76375E-03 Markov E=    -405.6090326     t=   644330.4
Qu     157953 E=     -394.9050651388 steps=  454 RMS= 0.98801E-03 Markov E=    -408.3514100     t=   644331.8
Qu     157954 E=     -396.5975515049 steps=  378 RMS= 0.92556E-03 Markov E=    -408.3514100     t=   644332.8
Qu     157955 E=     2976.7695099359 steps=  709 RMS= 0.90910E-03 Markov E=    -408.3514100     t=   644335.2
Qu     157956 E=     -408.3514071624 steps=  363 RMS= 0.81293E-03 Markov E=    -408.3514100     t=   644336.2
Qu     157957 E=     -408.3514086506 steps=  376 RMS= 0.89009E-03 Markov E=    -408.3514072     t=   644337.2
Qu     157958 E=     -388.8982502707 steps=  796 RMS= 0.85783E-03 Markov E=    -408.3514087     t=   644340.0
Qu     157959 E=     -394.2993884451 steps=  786 RMS= 0.98037E-03 Markov E=    -408.3514087     t=   644342.8
Qu     157960 E=     2923.6793323029 steps=  667 RMS= 0.95596E-03 Markov E=    -408.3514087     t=   644345.0
Qu     157961 E=     -408.3513957252 steps=  423 RMS= 0.91965E-03 Markov E=    -408.3514087     t=   644346.2
Qu     157962 E=     -401.1629848233 steps=  553 RMS= 0.92129E-03 Markov E=    -408.3513957     t=   644348.0
Qu     157963 E=     -397.9271370207 steps=  490 RMS= 0.87758E-03 Markov E=    -408.3513957     t=   644349.5
Qu     157964 E=     -394.1241399087 steps=  411 RMS= 0.80914E-03 Markov E=    -408.3513957     t=   644350.6
Qu     157965 E=     -394.9050472944 steps=  457 RMS= 0.92093E-03 Markov E=    -408.3513957     t=   644352.0
Qu     157966 E=     -397.9716278624 steps=  459 RMS= 0.92245E-03 Markov E=    -408.3513957     t=   644353.3
Qu     157967 E=     -408.3514106751 steps=  332 RMS= 0.66265E-03 Markov E=    -408.3513957     t=   644354.2
Qu     157968 E=     -408.3513866711 steps=  343 RMS= 0.98312E-03 Markov E=    -408.3514107     t=   644355.1
Qu     157969 E=     -408.3514104326 steps=  699 RMS= 0.84139E-03 Markov E=    -408.3513867     t=   644357.5
Qu     157970 E=     -401.2726227765 steps=  695 RMS= 0.65353E-03 Markov E=    -408.3514104     t=   644359.8
Qu     157971 E=     -405.0313319021 steps=  457 RMS= 0.69948E-03 Markov E=    -408.3514104     t=   644361.2
Qu     157972 E=     -401.2011519687 steps=  631 RMS= 0.59769E-03 Markov E=    -408.3514104     t=   644363.2
Qu     157973 E=     -408.3513824342 steps=  293 RMS= 0.98212E-03 Markov E=    -408.3514104     t=   644364.0
Qu     157974 E=     -405.6089906662 steps=  380 RMS= 0.97511E-03 Markov E=    -408.3513824     t=   644365.0
Qu     157975 E=     -389.0930704086 steps=  623 RMS= 0.92528E-03 Markov E=    -408.3513824     t=   644367.0
Qu     157976 E=     -408.3513739902 steps=  304 RMS= 0.90455E-03 Markov E=    -408.3513824     t=   644367.8
Qu     157977 E=     -393.9481468838 steps=  995 RMS= 0.95991E-03 Markov E=    -408.3513740     t=   644371.4
Qu     157978 E=     -405.1529843326 steps=  426 RMS= 0.93735E-03 Markov E=    -408.3513740     t=   644372.6
Qu     157979 E=     -408.3513825078 steps=  324 RMS= 0.99313E-03 Markov E=    -408.3513740     t=   644373.5
Qu     157980 E=     -408.3513952983 steps=  373 RMS= 0.85108E-03 Markov E=    -408.3513825     t=   644374.5
Qu     157981 E=     -408.3514185706 steps=  422 RMS= 0.76812E-03 Markov E=    -408.3513953     t=   644375.7
Qu     157982 E=     -405.0311170593 steps=  863 RMS= 0.99941E-03 Markov E=    -408.3514186     t=   644378.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  157983  did not converge
Qu     157983 E=   407368.3565046708 steps= 5155 RMS= 0.32188E-02 Markov E=    -405.0311171     t=   644402.0
Qu     157984 E=     -405.0313035893 steps=  346 RMS= 0.81530E-03 Markov E=    -405.0311171     t=   644402.9
Qu     157985 E=     -401.2011453136 steps=  464 RMS= 0.84081E-03 Markov E=    -405.0313036     t=   644404.3
Qu     157986 E=     -404.7212831546 steps=  373 RMS= 0.97683E-03 Markov E=    -405.0313036     t=   644405.3
Qu     157987 E=     -401.9440100948 steps=  372 RMS= 0.73314E-03 Markov E=    -405.0313036     t=   644406.3
Qu     157988 E=     -392.4667654505 steps=  785 RMS= 0.88300E-03 Markov E=    -405.0313036     t=   644409.0
Qu     157989 E=     -394.3483263831 steps=  459 RMS= 0.99310E-03 Markov E=    -405.0313036     t=   644410.3
Qu     157990 E=     -404.0687590807 steps=  488 RMS= 0.80806E-03 Markov E=    -405.0313036     t=   644411.8
Qu     157991 E=     -401.2040943207 steps=  648 RMS= 0.84976E-03 Markov E=    -405.0313036     t=   644413.9
Qu     157992 E=     -405.0312089625 steps=  470 RMS= 0.98274E-03 Markov E=    -405.0313036     t=   644415.3
Qu     157993 E=     -404.7212792370 steps=  389 RMS= 0.97219E-03 Markov E=    -405.0312090     t=   644416.3
Qu     157994 E=     -404.7212952808 steps=  452 RMS= 0.77143E-03 Markov E=    -404.7212792     t=   644417.7
Qu     157995 E=     -406.9126841277 steps=  407 RMS= 0.80765E-03 Markov E=    -404.7212953     t=   644418.8
Qu     157996 E=     -396.5543729694 steps=  625 RMS= 0.94069E-03 Markov E=    -406.9126841     t=   644420.9
Qu     157997 E=     -406.9126499111 steps=  397 RMS= 0.94283E-03 Markov E=    -406.9126841     t=   644422.0
Qu     157998 E=     -394.4096649894 steps=  546 RMS= 0.86081E-03 Markov E=    -406.9126499     t=   644423.7
Qu     157999 E=     -406.9126608263 steps=  355 RMS= 0.95822E-03 Markov E=    -406.9126499     t=   644424.7
Qu     158000 E=     -406.9144741567 steps=  634 RMS= 0.84580E-03 Markov E=    -406.9126608     t=   644426.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158001  did not converge
Qu     158001 E=   407363.9857691931 steps= 5698 RMS= 0.84823E-02 Markov E=    -406.9144742     t=   644452.8
Qu     158002 E=     3277.8598525121 steps=  533 RMS= 0.93810E-03 Markov E=    -406.9144742     t=   644454.5
Qu     158003 E=     2102.2800885749 steps=  496 RMS= 0.97549E-03 Markov E=    -406.9144742     t=   644455.9
newres> Moving current best minimum to position      8 in the AVOID list E=    -410.4076963    
newres> Energy has not improved since step   153002 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     158004 E=     -406.9126766319 steps=  494 RMS= 0.97256E-03 Markov E=    -406.9126218     t=   644459.0
Qu     158005 E=     -401.3468862825 steps=  545 RMS= 0.98947E-03 Markov E=    -406.9126766     t=   644460.8
Qu     158006 E=     -406.9126138164 steps=  392 RMS= 0.82156E-03 Markov E=    -406.9126766     t=   644461.9
Qu     158007 E=     -406.9126815405 steps=  460 RMS= 0.85996E-03 Markov E=    -406.9126138     t=   644463.2
Qu     158008 E=     -410.7749246021 steps=  434 RMS= 0.87711E-03 Markov E=    -406.9126815     t=   644464.4
Qu     158009 E=     -410.7749344410 steps=  365 RMS= 0.93358E-03 Markov E=    -410.7749246     t=   644465.4
Qu     158010 E=     -397.7855852283 steps=  820 RMS= 0.94577E-03 Markov E=    -410.7749344     t=   644468.4
Qu     158011 E=     -402.5494509297 steps=  739 RMS= 0.86997E-03 Markov E=    -410.7749344     t=   644470.9
Qu     158012 E=     -406.9126807064 steps=  435 RMS= 0.90580E-03 Markov E=    -410.7749344     t=   644472.2
Qu     158013 E=     -406.9127199150 steps=  785 RMS= 0.97528E-03 Markov E=    -410.7749344     t=   644474.9
Qu     158014 E=     -401.4041920869 steps=  487 RMS= 0.89938E-03 Markov E=    -410.7749344     t=   644476.4
Qu     158015 E=     -397.4059112209 steps=  458 RMS= 0.92263E-03 Markov E=    -410.7749344     t=   644477.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158016  did not converge
Qu     158016 E=   161393.9551070141 steps=  238 RMS=  222.03     Markov E=    -410.7749344     t=   644479.4
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     158017 E=   147683.3337319496 steps= 4924 RMS= 0.98595E-03 Markov E=    -410.7749344     t=   644500.7
Qu     158018 E=     -410.7749165849 steps=  372 RMS= 0.99995E-03 Markov E=    -410.7749344     t=   644501.7
Qu     158019 E=     -399.0901182228 steps=  387 RMS= 0.99839E-03 Markov E=    -410.7749166     t=   644502.8
Qu     158020 E=     -388.7829641068 steps=  783 RMS= 0.89055E-03 Markov E=    -410.7749166     t=   644505.5
Qu     158021 E=     -406.9126909321 steps=  645 RMS= 0.95196E-03 Markov E=    -410.7749166     t=   644507.7
Qu     158022 E=     -407.8212150080 steps=  390 RMS= 0.95138E-03 Markov E=    -410.7749166     t=   644508.8
Qu     158023 E=     -410.7749321198 steps=  351 RMS= 0.98434E-03 Markov E=    -410.7749166     t=   644509.7
Qu     158024 E=     -406.9126661118 steps=  465 RMS= 0.67086E-03 Markov E=    -410.7749321     t=   644511.1
Qu     158025 E=     -403.5361432508 steps=  878 RMS= 0.94767E-03 Markov E=    -410.7749321     t=   644514.3
Qu     158026 E=     -399.0901786462 steps=  445 RMS= 0.93550E-03 Markov E=    -410.7749321     t=   644515.6
Qu     158027 E=     -410.7749122358 steps=  362 RMS= 0.94143E-03 Markov E=    -410.7749321     t=   644516.5
WARNING - Quench  158028  did not converge
Qu     158028 E=   971907.2130203549 steps=10000 RMS= 0.87562     Markov E=    -410.7749122     t=   644561.3
Qu     158029 E=     -410.7749183762 steps=  337 RMS= 0.90176E-03 Markov E=    -410.7749122     t=   644562.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158030  did not converge
Qu     158030 E=   414434.9467296453 steps= 7368 RMS= 0.49000E-02 Markov E=    -410.7749184     t=   644595.0
Qu     158031 E=     -406.9126878889 steps=  477 RMS= 0.92423E-03 Markov E=    -410.7749184     t=   644596.4
Qu     158032 E=     -406.9126453975 steps=  533 RMS= 0.94319E-03 Markov E=    -410.7749184     t=   644598.1
Qu     158033 E=     -410.7749206898 steps=  322 RMS= 0.97934E-03 Markov E=    -410.7749184     t=   644598.9
Qu     158034 E=     -410.7749071636 steps=  377 RMS= 0.96853E-03 Markov E=    -410.7749207     t=   644600.0
Qu     158035 E=     -406.9133998679 steps=  611 RMS= 0.90323E-03 Markov E=    -410.7749072     t=   644601.9
Qu     158036 E=     2085.7154040301 steps=  499 RMS= 0.85096E-03 Markov E=    -410.7749072     t=   644603.5
Qu     158037 E=     -396.6723356963 steps=  526 RMS= 0.98731E-03 Markov E=    -410.7749072     t=   644605.1
Qu     158038 E=     -410.7749267198 steps=  334 RMS= 0.98169E-03 Markov E=    -410.7749072     t=   644605.9
Qu     158039 E=     -406.9126857782 steps=  428 RMS= 0.92311E-03 Markov E=    -410.7749267     t=   644607.2
Qu     158040 E=     -409.1609813044 steps=  386 RMS= 0.97987E-03 Markov E=    -410.7749267     t=   644608.2
Qu     158041 E=     -410.7749351270 steps=  478 RMS= 0.98669E-03 Markov E=    -410.7749267     t=   644609.6
Qu     158042 E=     -409.6451792373 steps=  447 RMS= 0.99890E-03 Markov E=    -410.7749351     t=   644610.9
Qu     158043 E=     -410.7749145689 steps=  351 RMS= 0.99326E-03 Markov E=    -410.7749351     t=   644611.9
Qu     158044 E=     -410.7750237356 steps=  680 RMS= 0.85207E-03 Markov E=    -410.7749146     t=   644614.1
Qu     158045 E=     -391.8533834279 steps=  705 RMS= 0.77990E-03 Markov E=    -410.7750237     t=   644616.5
Qu     158046 E=     -402.6230619015 steps=  682 RMS= 0.80712E-03 Markov E=    -410.7750237     t=   644618.8
Qu     158047 E=     -399.0901749864 steps=  383 RMS= 0.78657E-03 Markov E=    -410.7750237     t=   644619.9
Qu     158048 E=     -406.9126721418 steps=  480 RMS= 0.68762E-03 Markov E=    -410.7750237     t=   644621.3
Qu     158049 E=     -406.9127059202 steps=  713 RMS= 0.99543E-03 Markov E=    -410.7750237     t=   644623.7
Qu     158050 E=     -406.9126586945 steps=  401 RMS= 0.93065E-03 Markov E=    -410.7750237     t=   644624.9
Acceptance ratio for previous     50 steps=  0.3333  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     158051 E=     -410.7749178862 steps=  580 RMS= 0.89067E-03 Markov E=    -410.7750237     t=   644626.7
Qu     158052 E=     -389.2567751616 steps=  744 RMS= 0.54574E-03 Markov E=    -410.7749179     t=   644629.3
Qu     158053 E=     -406.9126755161 steps=  511 RMS= 0.89404E-03 Markov E=    -410.7749179     t=   644630.9
Qu     158054 E=     -406.9126742881 steps=  448 RMS= 0.90398E-03 Markov E=    -410.7749179     t=   644632.2
Qu     158055 E=     -392.7035015542 steps= 1133 RMS= 0.46850E-03 Markov E=    -410.7749179     t=   644636.5
Qu     158056 E=     -399.6857271634 steps=  422 RMS= 0.72297E-03 Markov E=    -410.7749179     t=   644637.7
Qu     158057 E=     -410.7749085649 steps=  341 RMS= 0.92433E-03 Markov E=    -410.7749179     t=   644638.6
Qu     158058 E=     -401.2188517562 steps=  553 RMS= 0.76796E-03 Markov E=    -410.7749086     t=   644640.3
Qu     158059 E=     -403.7144506672 steps=  397 RMS= 0.94480E-03 Markov E=    -410.7749086     t=   644641.4
Qu     158060 E=     -406.9126899878 steps=  495 RMS= 0.75645E-03 Markov E=    -410.7749086     t=   644642.9
Qu     158061 E=     -382.3437125883 steps=  745 RMS= 0.90766E-03 Markov E=    -410.7749086     t=   644645.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158062  did not converge
Qu     158062 E=  1014865.7037179640 steps= 7351 RMS= 0.45431E-01 Markov E=    -410.7749086     t=   644678.7
Qu     158063 E=     -396.6724780141 steps=  629 RMS= 0.56887E-03 Markov E=    -410.7749086     t=   644680.7
Qu     158064 E=     -410.7749095141 steps=  333 RMS= 0.94197E-03 Markov E=    -410.7749086     t=   644681.6
Qu     158065 E=     -406.9152611760 steps=  688 RMS= 0.98195E-03 Markov E=    -410.7749095     t=   644683.9
Qu     158066 E=     -406.9126900672 steps=  479 RMS= 0.79005E-03 Markov E=    -410.7749095     t=   644685.3
Qu     158067 E=     -399.0901835202 steps=  394 RMS= 0.78347E-03 Markov E=    -410.7749095     t=   644686.4
Qu     158068 E=     -391.4554002508 steps=  484 RMS= 0.90605E-03 Markov E=    -410.7749095     t=   644687.9
Qu     158069 E=     -406.9126669701 steps=  441 RMS= 0.95142E-03 Markov E=    -410.7749095     t=   644689.2
Qu     158070 E=     -406.9067487377 steps=  688 RMS= 0.87165E-03 Markov E=    -410.7749095     t=   644691.5
Qu     158071 E=     -393.1337077006 steps=  667 RMS= 0.81676E-03 Markov E=    -410.7749095     t=   644693.7
Qu     158072 E=     -398.6738279404 steps=  322 RMS= 0.98482E-03 Markov E=    -410.7749095     t=   644694.6
Qu     158073 E=     -394.4890560558 steps=  730 RMS= 0.88671E-03 Markov E=    -410.7749095     t=   644697.1
Qu     158074 E=     -410.7749120701 steps=  317 RMS= 0.98819E-03 Markov E=    -410.7749095     t=   644697.9
Qu     158075 E=     -409.6451680633 steps=  498 RMS= 0.93092E-03 Markov E=    -410.7749121     t=   644699.5
Qu     158076 E=     -406.9126804879 steps=  584 RMS= 0.97821E-03 Markov E=    -409.6451681     t=   644701.4
Qu     158077 E=     -406.9500742057 steps=  459 RMS= 0.90716E-03 Markov E=    -409.6451681     t=   644702.7
Qu     158078 E=     -397.6392947717 steps=  522 RMS= 0.90622E-03 Markov E=    -406.9500742     t=   644704.4
Qu     158079 E=     -395.4784778775 steps=  551 RMS= 0.85041E-03 Markov E=    -406.9500742     t=   644706.1
Qu     158080 E=     -395.9272133661 steps=  597 RMS= 0.89524E-03 Markov E=    -406.9500742     t=   644708.1
Qu     158081 E=     -406.9500912936 steps=  579 RMS= 0.96604E-03 Markov E=    -406.9500742     t=   644710.0
Qu     158082 E=     -402.1377082613 steps=  470 RMS= 0.98933E-03 Markov E=    -406.9500913     t=   644711.4
Qu     158083 E=     -406.9500190450 steps=  370 RMS= 0.91778E-03 Markov E=    -406.9500913     t=   644712.4
Qu     158084 E=     -406.9129227227 steps=  661 RMS= 0.97590E-03 Markov E=    -406.9500190     t=   644714.6
Qu     158085 E=     -406.9126550143 steps=  304 RMS= 0.82569E-03 Markov E=    -406.9129227     t=   644715.4
Qu     158086 E=     -406.9126766105 steps=  653 RMS= 0.98037E-03 Markov E=    -406.9126550     t=   644717.6
Qu     158087 E=     -406.9535137766 steps=  663 RMS= 0.91191E-03 Markov E=    -406.9126766     t=   644719.8
Qu     158088 E=     -406.9499702569 steps=  415 RMS= 0.81826E-03 Markov E=    -406.9535138     t=   644721.0
Qu     158089 E=     -406.9500665230 steps=  488 RMS= 0.85344E-03 Markov E=    -406.9499703     t=   644722.4
Qu     158090 E=     -406.9512771167 steps=  660 RMS= 0.89746E-03 Markov E=    -406.9500665     t=   644724.6
Qu     158091 E=     -406.9126930831 steps=  597 RMS= 0.88574E-03 Markov E=    -406.9512771     t=   644726.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158092  did not converge
Qu     158092 E=  1644845.9515684170 steps= 6396 RMS= 0.54092E-01 Markov E=    -406.9126931     t=   644755.3
Qu     158093 E=     -396.4359399106 steps=  726 RMS= 0.62163E-03 Markov E=    -406.9126931     t=   644757.8
Qu     158094 E=     -406.9126669805 steps=  483 RMS= 0.89090E-03 Markov E=    -406.9126931     t=   644759.2
Qu     158095 E=     -406.9126217612 steps=  417 RMS= 0.84044E-03 Markov E=    -406.9126670     t=   644760.4
Qu     158096 E=     -406.9126915186 steps=  494 RMS= 0.98841E-03 Markov E=    -406.9126218     t=   644761.9
Qu     158097 E=     -406.9126792378 steps=  421 RMS= 0.87243E-03 Markov E=    -406.9126915     t=   644763.1
Qu     158098 E=     -397.6391884830 steps=  566 RMS= 0.94846E-03 Markov E=    -406.9126792     t=   644764.9
Qu     158099 E=     -410.7749346233 steps=  486 RMS= 0.83768E-03 Markov E=    -406.9126792     t=   644766.4
Qu     158100 E=     -410.7749268753 steps=  441 RMS= 0.89038E-03 Markov E=    -410.7749346     t=   644767.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     158101 E=     -410.7749332276 steps=  360 RMS= 0.73617E-03 Markov E=    -410.7749269     t=   644768.7
Qu     158102 E=     -386.8766522558 steps=  892 RMS= 0.95121E-03 Markov E=    -410.7749332     t=   644771.8
Qu     158103 E=     -410.7749023654 steps=  306 RMS= 0.87515E-03 Markov E=    -410.7749332     t=   644772.5
Qu     158104 E=     -383.4053968063 steps=  645 RMS= 0.67060E-03 Markov E=    -410.7749024     t=   644774.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158105  did not converge
Qu     158105 E=   401902.4741887851 steps= 7989 RMS= 0.35390E-02 Markov E=    -410.7749024     t=   644811.2
Qu     158106 E=     -409.1609657667 steps=  367 RMS= 0.85154E-03 Markov E=    -410.7749024     t=   644812.2
Qu     158107 E=     -393.1325877081 steps=  811 RMS= 0.97213E-03 Markov E=    -410.7749024     t=   644815.1
Qu     158108 E=     -396.6813212147 steps=  728 RMS= 0.96401E-03 Markov E=    -410.7749024     t=   644817.5
Qu     158109 E=     -406.9126779969 steps=  430 RMS= 0.83739E-03 Markov E=    -410.7749024     t=   644818.8
Qu     158110 E=     -406.9126748146 steps=  412 RMS= 0.96790E-03 Markov E=    -410.7749024     t=   644819.9
Qu     158111 E=     -401.5118014638 steps=  621 RMS= 0.94418E-03 Markov E=    -410.7749024     t=   644822.0
Qu     158112 E=     -410.7750057648 steps=  627 RMS= 0.98457E-03 Markov E=    -410.7749024     t=   644824.0
Qu     158113 E=     -382.2256755043 steps=  675 RMS= 0.84591E-03 Markov E=    -410.7750058     t=   644826.3
Qu     158114 E=     -406.9126781300 steps=  435 RMS= 0.96241E-03 Markov E=    -410.7750058     t=   644827.5
Qu     158115 E=     -406.9126720047 steps=  475 RMS= 0.93788E-03 Markov E=    -410.7750058     t=   644828.9
Qu     158116 E=     -404.7019253741 steps=  417 RMS= 0.94613E-03 Markov E=    -410.7750058     t=   644830.1
Qu     158117 E=     -390.2930810067 steps=  931 RMS= 0.87217E-03 Markov E=    -410.7750058     t=   644833.3
Qu     158118 E=     -410.7749257793 steps=  392 RMS= 0.81128E-03 Markov E=    -410.7750058     t=   644834.4
Qu     158119 E=     -386.8647672497 steps=  736 RMS= 0.96510E-03 Markov E=    -410.7749258     t=   644836.9
Qu     158120 E=     -410.7749163352 steps=  437 RMS= 0.98255E-03 Markov E=    -410.7749258     t=   644838.1
Qu     158121 E=     -406.9126498114 steps=  460 RMS= 0.99810E-03 Markov E=    -410.7749163     t=   644839.5
Qu     158122 E=     -406.9126690643 steps=  524 RMS= 0.97248E-03 Markov E=    -410.7749163     t=   644841.1
Qu     158123 E=     -406.9126841050 steps=  433 RMS= 0.90898E-03 Markov E=    -410.7749163     t=   644842.3
Qu     158124 E=     -403.5361234164 steps=  427 RMS= 0.88866E-03 Markov E=    -406.9126841     t=   644843.6
Qu     158125 E=     -406.9126825544 steps=  510 RMS= 0.95778E-03 Markov E=    -406.9126841     t=   644845.1
Qu     158126 E=     -406.9126610260 steps=  359 RMS= 0.96554E-03 Markov E=    -406.9126826     t=   644846.1
Qu     158127 E=     -406.3152555472 steps=  934 RMS= 0.71215E-03 Markov E=    -406.9126610     t=   644849.4
Qu     158128 E=     -387.7970607622 steps=  607 RMS= 0.85981E-03 Markov E=    -406.9126610     t=   644851.4
Qu     158129 E=     -406.9126720991 steps=  552 RMS= 0.99808E-03 Markov E=    -406.9126610     t=   644853.2
Qu     158130 E=     -383.7207800546 steps=  497 RMS= 0.96289E-03 Markov E=    -406.9126721     t=   644854.7
Qu     158131 E=     -406.9126845926 steps=  512 RMS= 0.75161E-03 Markov E=    -406.9126721     t=   644856.3
Qu     158132 E=     -406.9126183463 steps=  390 RMS= 0.90536E-03 Markov E=    -406.9126846     t=   644857.4
Qu     158133 E=     4451.8811887453 steps=  825 RMS= 0.75066E-03 Markov E=    -406.9126183     t=   644860.4
Qu     158134 E=     -406.9500650203 steps=  493 RMS= 0.87562E-03 Markov E=    -406.9126183     t=   644861.9
Qu     158135 E=     -406.3822035037 steps=  646 RMS= 0.84966E-03 Markov E=    -406.9500650     t=   644864.1
Qu     158136 E=     -377.6033787151 steps=  901 RMS= 0.88257E-03 Markov E=    -406.3822035     t=   644867.2
Qu     158137 E=     -401.2008719123 steps=  602 RMS= 0.71735E-03 Markov E=    -406.3822035     t=   644869.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158138  did not converge
Qu     158138 E=     1741.8493485926 steps=  117 RMS=  9065.3     Markov E=    -406.3822035     t=   644870.2
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     158139 E=     -406.3822131336 steps=  363 RMS= 0.85766E-03 Markov E=    -406.3822035     t=   644871.1
Qu     158140 E=     -393.6795758846 steps=  701 RMS= 0.85690E-03 Markov E=    -406.3822131     t=   644873.6
Qu     158141 E=     -404.5215246349 steps=  444 RMS= 0.94860E-03 Markov E=    -406.3822131     t=   644874.9
Qu     158142 E=     -401.3472592991 steps=  959 RMS= 0.91762E-03 Markov E=    -406.3822131     t=   644878.5
Qu     158143 E=     -406.9500723556 steps=  532 RMS= 0.94685E-03 Markov E=    -406.3822131     t=   644880.2
Qu     158144 E=     -406.9500459443 steps=  452 RMS= 0.93974E-03 Markov E=    -406.9500724     t=   644881.5
Qu     158145 E=     -406.9500628098 steps=  364 RMS= 0.93056E-03 Markov E=    -406.9500459     t=   644882.5
Qu     158146 E=     -409.6451632983 steps=  505 RMS= 0.95845E-03 Markov E=    -406.9500628     t=   644884.0
Qu     158147 E=     -392.1988099041 steps=  775 RMS= 0.75491E-03 Markov E=    -409.6451633     t=   644886.8
Qu     158148 E=     -409.6451795748 steps=  403 RMS= 0.83774E-03 Markov E=    -409.6451633     t=   644887.9
Qu     158149 E=     -402.1375920372 steps=  384 RMS= 0.99359E-03 Markov E=    -409.6451796     t=   644888.9
Qu     158150 E=     -406.9498561481 steps=  969 RMS= 0.87521E-03 Markov E=    -409.6451796     t=   644892.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     158151 E=     -409.6451411886 steps=  385 RMS= 0.95056E-03 Markov E=    -409.6451796     t=   644893.6
Qu     158152 E=     -411.3729806882 steps=  469 RMS= 0.98671E-03 Markov E=    -409.6451412     t=   644894.9
Qu     158153 E=     -384.9469562938 steps=  721 RMS= 0.94046E-03 Markov E=    -411.3729807     t=   644897.5
Qu     158154 E=     -399.5317976670 steps=  769 RMS= 0.99989E-03 Markov E=    -411.3729807     t=   644900.2
Qu     158155 E=     -395.2175542313 steps=  855 RMS= 0.91034E-03 Markov E=    -411.3729807     t=   644903.3
Qu     158156 E=     -411.3729410453 steps=  316 RMS= 0.85097E-03 Markov E=    -411.3729807     t=   644904.1
Qu     158157 E=     -406.5828832717 steps=  503 RMS= 0.50001E-03 Markov E=    -411.3729410     t=   644905.6
Qu     158158 E=     2098.4277507301 steps=  821 RMS= 0.61680E-03 Markov E=    -411.3729410     t=   644908.6
Qu     158159 E=     -406.5989593005 steps=  767 RMS= 0.97308E-03 Markov E=    -411.3729410     t=   644911.3
Qu     158160 E=     -397.6467605477 steps=  510 RMS= 0.96923E-03 Markov E=    -411.3729410     t=   644912.8
Qu     158161 E=     -397.6285812223 steps=  786 RMS= 0.94159E-03 Markov E=    -411.3729410     t=   644915.7
Qu     158162 E=     -406.5828814918 steps=  557 RMS= 0.55269E-03 Markov E=    -411.3729410     t=   644917.5
Qu     158163 E=     -390.1177604931 steps= 1195 RMS= 0.99361E-03 Markov E=    -411.3729410     t=   644922.1
Qu     158164 E=     -388.5057832765 steps=  973 RMS= 0.92428E-03 Markov E=    -411.3729410     t=   644925.5
Qu     158165 E=     -401.4827589423 steps=  701 RMS= 0.87758E-03 Markov E=    -411.3729410     t=   644927.9
Qu     158166 E=     -401.5011916898 steps= 1271 RMS= 0.98027E-03 Markov E=    -411.3729410     t=   644932.9
Qu     158167 E=     -401.5095858394 steps=  621 RMS= 0.99440E-03 Markov E=    -411.3729410     t=   644935.0
Qu     158168 E=     -411.3729404046 steps=  383 RMS= 0.97903E-03 Markov E=    -411.3729410     t=   644936.1
Qu     158169 E=     -399.0271582891 steps=  450 RMS= 0.93822E-03 Markov E=    -411.3729404     t=   644937.4
Qu     158170 E=     -392.6441396987 steps=  473 RMS= 0.99825E-03 Markov E=    -411.3729404     t=   644938.8
Qu     158171 E=     -397.6467846794 steps=  496 RMS= 0.86621E-03 Markov E=    -411.3729404     t=   644940.3
Qu     158172 E=     -388.1392039849 steps=  783 RMS= 0.62175E-03 Markov E=    -411.3729404     t=   644943.1
Qu     158173 E=     -406.5828627602 steps=  435 RMS= 0.71347E-03 Markov E=    -411.3729404     t=   644944.3
Qu     158174 E=     -406.5769663145 steps=  553 RMS= 0.83987E-03 Markov E=    -411.3729404     t=   644946.1
Qu     158175 E=     -400.7880433904 steps=  779 RMS= 0.85796E-03 Markov E=    -411.3729404     t=   644948.9
Qu     158176 E=     -378.9537099194 steps=  889 RMS= 0.94260E-03 Markov E=    -411.3729404     t=   644952.1
Qu     158177 E=     -398.7188428445 steps=  457 RMS= 0.89748E-03 Markov E=    -411.3729404     t=   644953.4
Qu     158178 E=     -411.3729718120 steps=  449 RMS= 0.93729E-03 Markov E=    -411.3729404     t=   644954.7
Qu     158179 E=     -393.9665241039 steps=  763 RMS= 0.93231E-03 Markov E=    -411.3729718     t=   644957.3
Qu     158180 E=     -385.4211932461 steps=  643 RMS= 0.95707E-03 Markov E=    -411.3729718     t=   644959.4
Qu     158181 E=     -406.5828863687 steps=  532 RMS= 0.99413E-03 Markov E=    -411.3729718     t=   644961.1
Qu     158182 E=     -403.8722931004 steps=  388 RMS= 0.61898E-03 Markov E=    -411.3729718     t=   644962.1
Qu     158183 E=     -411.3729401704 steps=  374 RMS= 0.98186E-03 Markov E=    -411.3729718     t=   644963.2
Qu     158184 E=     2095.3309207827 steps= 1043 RMS= 0.84058E-03 Markov E=    -411.3729402     t=   644966.9
Qu     158185 E=     -387.7289075744 steps=  568 RMS= 0.90461E-03 Markov E=    -411.3729402     t=   644968.7
Qu     158186 E=     -372.8804095446 steps=  830 RMS= 0.71852E-03 Markov E=    -411.3729402     t=   644971.6
Qu     158187 E=     -398.9551462377 steps=  393 RMS= 0.92126E-03 Markov E=    -411.3729402     t=   644972.7
Qu     158188 E=     -394.4929307040 steps=  645 RMS= 0.97865E-03 Markov E=    -411.3729402     t=   644974.9
Qu     158189 E=     -406.5828586328 steps=  477 RMS= 0.93688E-03 Markov E=    -411.3729402     t=   644976.3
Qu     158190 E=     -387.6368434566 steps=  883 RMS= 0.81784E-03 Markov E=    -411.3729402     t=   644979.5
Qu     158191 E=     -398.7681400567 steps=  515 RMS= 0.83501E-03 Markov E=    -411.3729402     t=   644981.1
Qu     158192 E=     -411.3729763849 steps=  343 RMS= 0.96185E-03 Markov E=    -411.3729402     t=   644982.0
Qu     158193 E=     -406.5941572455 steps=  711 RMS= 0.85350E-03 Markov E=    -411.3729764     t=   644984.5
Qu     158194 E=     -384.0451675315 steps=  736 RMS= 0.96403E-03 Markov E=    -411.3729764     t=   644987.0
Qu     158195 E=     -387.5865105642 steps=  710 RMS= 0.87711E-03 Markov E=    -411.3729764     t=   644989.5
Qu     158196 E=     -390.9646582445 steps=  898 RMS= 0.97783E-03 Markov E=    -411.3729764     t=   644992.5
Qu     158197 E=     -368.6317478596 steps=  932 RMS= 0.84626E-03 Markov E=    -411.3729764     t=   644995.8
Qu     158198 E=     -393.6491528248 steps=  701 RMS= 0.77326E-03 Markov E=    -411.3729764     t=   644998.2
Qu     158199 E=     -397.6467600436 steps=  479 RMS= 0.90436E-03 Markov E=    -411.3729764     t=   644999.7
Qu     158200 E=     -411.3729562668 steps=  450 RMS= 0.92222E-03 Markov E=    -411.3729764     t=   645001.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     158201 E=     -406.5389143118 steps=  765 RMS= 0.95161E-03 Markov E=    -411.3729563     t=   645003.7
Qu     158202 E=     -406.5828824172 steps=  488 RMS= 0.94979E-03 Markov E=    -411.3729563     t=   645005.2
Qu     158203 E=     -385.1766210175 steps=  931 RMS= 0.92801E-03 Markov E=    -411.3729563     t=   645008.4
Qu     158204 E=     -393.0321323255 steps=  817 RMS= 0.81643E-03 Markov E=    -411.3729563     t=   645011.2
Qu     158205 E=     -411.3729347604 steps=  793 RMS= 0.87841E-03 Markov E=    -411.3729563     t=   645014.1
Qu     158206 E=     -401.5095727841 steps=  522 RMS= 0.98432E-03 Markov E=    -411.3729348     t=   645015.7
Qu     158207 E=     -382.7486134154 steps=  892 RMS= 0.80718E-03 Markov E=    -411.3729348     t=   645019.0
Qu     158208 E=     -411.3729565081 steps=  362 RMS= 0.82032E-03 Markov E=    -411.3729348     t=   645020.0
Qu     158209 E=     -390.5688679254 steps=  509 RMS= 0.80862E-03 Markov E=    -411.3729565     t=   645021.6
Qu     158210 E=     -396.3160264045 steps=  654 RMS= 0.99198E-03 Markov E=    -411.3729565     t=   645023.8
Qu     158211 E=     -402.5352344205 steps=  670 RMS= 0.86296E-03 Markov E=    -411.3729565     t=   645026.0
Qu     158212 E=     -411.0197549863 steps=  403 RMS= 0.93003E-03 Markov E=    -411.3729565     t=   645027.2
Qu     158213 E=     -411.0197336172 steps=  348 RMS= 0.84328E-03 Markov E=    -411.0197550     t=   645028.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158214  did not converge
Qu     158214 E=   557951.7419260039 steps= 7573 RMS= 0.64100E-02 Markov E=    -411.0197336     t=   645061.8
WARNING - Quench  158215  did not converge
Qu     158215 E=  2740819.6732784600 steps=10000 RMS=  19.119     Markov E=    -411.0197336     t=   645106.2
Qu     158216 E=     -411.0197508378 steps=  343 RMS= 0.98344E-03 Markov E=    -411.0197336     t=   645107.1
Qu     158217 E=     -411.0197455370 steps=  412 RMS= 0.98087E-03 Markov E=    -411.0197508     t=   645108.2
Qu     158218 E=     -403.1154758344 steps=  904 RMS= 0.92056E-03 Markov E=    -411.0197455     t=   645111.5
Qu     158219 E=     -395.3498763543 steps=  524 RMS= 0.77828E-03 Markov E=    -411.0197455     t=   645113.2
Qu     158220 E=     -411.0197447481 steps=  487 RMS= 0.88999E-03 Markov E=    -411.0197455     t=   645114.6
Qu     158221 E=     -384.2885649135 steps=  756 RMS= 0.55548E-03 Markov E=    -411.0197447     t=   645117.3
Qu     158222 E=     -400.3211711275 steps=  385 RMS= 0.92150E-03 Markov E=    -411.0197447     t=   645118.3
Qu     158223 E=     -400.5920025072 steps=  467 RMS= 0.92948E-03 Markov E=    -411.0197447     t=   645119.7
Qu     158224 E=     -375.4071896297 steps=  858 RMS= 0.80476E-03 Markov E=    -411.0197447     t=   645122.6
Qu     158225 E=     -411.0197394144 steps=  404 RMS= 0.95008E-03 Markov E=    -411.0197447     t=   645123.7
Qu     158226 E=     -406.3175894425 steps=  453 RMS= 0.91730E-03 Markov E=    -411.0197394     t=   645125.0
Qu     158227 E=     -406.3175038892 steps=  412 RMS= 0.99681E-03 Markov E=    -411.0197394     t=   645126.2
Qu     158228 E=     -400.8261148356 steps=  389 RMS= 0.94669E-03 Markov E=    -411.0197394     t=   645127.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158229  did not converge
Qu     158229 E=   705991.6967931231 steps= 9569 RMS= 0.65391E-02 Markov E=    -411.0197394     t=   645169.2
Qu     158230 E=     -399.1990044829 steps=  647 RMS= 0.76485E-03 Markov E=    -411.0197394     t=   645171.3
Qu     158231 E=     -400.6529181646 steps=  509 RMS= 0.87318E-03 Markov E=    -411.0197394     t=   645172.9
Qu     158232 E=     -406.3175663498 steps=  413 RMS= 0.93706E-03 Markov E=    -411.0197394     t=   645174.0
Qu     158233 E=     -400.8261287257 steps=  416 RMS= 0.97042E-03 Markov E=    -411.0197394     t=   645175.2
Qu     158234 E=     -395.2864050000 steps=  510 RMS= 0.91728E-03 Markov E=    -411.0197394     t=   645176.8
Qu     158235 E=     -376.3018365117 steps=  841 RMS= 0.55904E-03 Markov E=    -411.0197394     t=   645179.8
Qu     158236 E=     -385.3818165272 steps=  569 RMS= 0.86608E-03 Markov E=    -411.0197394     t=   645181.6
Qu     158237 E=     -406.3825932849 steps=  622 RMS= 0.97664E-03 Markov E=    -411.0197394     t=   645183.7
Qu     158238 E=     -396.0302331353 steps=  542 RMS= 0.99799E-03 Markov E=    -411.0197394     t=   645185.4
WARNING - Quench  158239  did not converge
Qu     158239 E=   912839.7478661111 steps=10000 RMS= 0.43639     Markov E=    -411.0197394     t=   645228.5
Qu     158240 E=     -411.0198706412 steps=  735 RMS= 0.90061E-03 Markov E=    -411.0197394     t=   645231.1
Qu     158241 E=     -411.0197694433 steps=  836 RMS= 0.79634E-03 Markov E=    -411.0198706     t=   645234.1
Qu     158242 E=     -406.5828828478 steps=  594 RMS= 0.86062E-03 Markov E=    -411.0197694     t=   645236.1
Qu     158243 E=     -411.0197521362 steps=  421 RMS= 0.79128E-03 Markov E=    -411.0197694     t=   645237.3
Qu     158244 E=     -410.5177082044 steps=  517 RMS= 0.87523E-03 Markov E=    -411.0197521     t=   645238.9
Qu     158245 E=     -406.2900605362 steps=  385 RMS= 0.79308E-03 Markov E=    -410.5177082     t=   645240.0
Qu     158246 E=     -406.2901225130 steps=  502 RMS= 0.86650E-03 Markov E=    -410.5177082     t=   645241.5
Qu     158247 E=     -403.0755182076 steps=  350 RMS= 0.98550E-03 Markov E=    -410.5177082     t=   645242.4
Qu     158248 E=     -386.4550297281 steps=  469 RMS= 0.81915E-03 Markov E=    -410.5177082     t=   645243.8
Qu     158249 E=     -390.1199551550 steps=  984 RMS= 0.60846E-03 Markov E=    -410.5177082     t=   645247.4
Qu     158250 E=     -410.5177034647 steps=  388 RMS= 0.94617E-03 Markov E=    -410.5177082     t=   645248.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     158251 E=     -396.8115419151 steps=  497 RMS= 0.97466E-03 Markov E=    -410.5177035     t=   645250.0
Qu     158252 E=     -395.5979303753 steps=  465 RMS= 0.78570E-03 Markov E=    -410.5177035     t=   645251.4
Qu     158253 E=     -410.5177114948 steps=  386 RMS= 0.77381E-03 Markov E=    -410.5177035     t=   645252.4
Qu     158254 E=     -405.7117586952 steps=  632 RMS= 0.97761E-03 Markov E=    -410.5177115     t=   645254.5
Qu     158255 E=     -410.5177115256 steps=  417 RMS= 0.94965E-03 Markov E=    -410.5177115     t=   645255.7
Qu     158256 E=     -405.7117581598 steps=  321 RMS= 0.98268E-03 Markov E=    -410.5177115     t=   645256.5
Qu     158257 E=     -410.5177051604 steps=  352 RMS= 0.96857E-03 Markov E=    -410.5177115     t=   645257.4
Qu     158258 E=     -391.5612503269 steps=  726 RMS= 0.87748E-03 Markov E=    -410.5177052     t=   645259.9
Qu     158259 E=     -395.5979512778 steps=  522 RMS= 0.79451E-03 Markov E=    -410.5177052     t=   645261.5
Qu     158260 E=     -385.5593203322 steps=  725 RMS= 0.83177E-03 Markov E=    -410.5177052     t=   645264.1
Qu     158261 E=     -406.2900902375 steps=  418 RMS= 0.97488E-03 Markov E=    -410.5177052     t=   645265.2
Qu     158262 E=     -400.1928743827 steps=  458 RMS= 0.96351E-03 Markov E=    -410.5177052     t=   645266.6
Qu     158263 E=     -399.5339897384 steps=  356 RMS= 0.99760E-03 Markov E=    -410.5177052     t=   645267.5
Qu     158264 E=     -406.2900922539 steps=  438 RMS= 0.64035E-03 Markov E=    -410.5177052     t=   645268.8
Qu     158265 E=     -395.5261390710 steps=  371 RMS= 0.99657E-03 Markov E=    -410.5177052     t=   645269.8
Qu     158266 E=     -405.7117739619 steps=  404 RMS= 0.93041E-03 Markov E=    -410.5177052     t=   645270.9
Qu     158267 E=     -391.9924374530 steps=  730 RMS= 0.92553E-03 Markov E=    -410.5177052     t=   645273.4
Qu     158268 E=     -410.5176782423 steps=  317 RMS= 0.95665E-03 Markov E=    -410.5177052     t=   645274.2
Qu     158269 E=     -410.5177096676 steps=  333 RMS= 0.98976E-03 Markov E=    -410.5176782     t=   645275.1
Qu     158270 E=     -391.5612412331 steps=  628 RMS= 0.86368E-03 Markov E=    -410.5177097     t=   645277.2
Qu     158271 E=     -410.5177175401 steps=  695 RMS= 0.70494E-03 Markov E=    -410.5177097     t=   645279.5
Qu     158272 E=     -410.5176943536 steps=  328 RMS= 0.85098E-03 Markov E=    -410.5177175     t=   645280.4
Qu     158273 E=     -400.8498427088 steps=  476 RMS= 0.97909E-03 Markov E=    -410.5176944     t=   645281.8
Qu     158274 E=     -401.3619642887 steps=  456 RMS= 0.99843E-03 Markov E=    -410.5176944     t=   645283.1
Qu     158275 E=     -410.5177042190 steps=  466 RMS= 0.96465E-03 Markov E=    -410.5176944     t=   645284.5
Qu     158276 E=     -394.0074610960 steps=  600 RMS= 0.83844E-03 Markov E=    -410.5177042     t=   645286.5
Qu     158277 E=     -405.4909273390 steps=  535 RMS= 0.86089E-03 Markov E=    -410.5177042     t=   645288.2
Qu     158278 E=     -405.4909107299 steps=  485 RMS= 0.97496E-03 Markov E=    -410.5177042     t=   645289.7
Qu     158279 E=     -384.6944530576 steps=  767 RMS= 0.83006E-03 Markov E=    -410.5177042     t=   645292.3
Qu     158280 E=     -389.9816273007 steps=  517 RMS= 0.81644E-03 Markov E=    -410.5177042     t=   645294.0
Qu     158281 E=     -405.4909290966 steps=  483 RMS= 0.89644E-03 Markov E=    -410.5177042     t=   645295.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158282  did not converge
Qu     158282 E=   942521.4128058781 steps=  345 RMS=  222.18     Markov E=    -410.5177042     t=   645297.1
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle62.871 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     158283 E=     -371.5180779043 steps=  942 RMS= 0.97580E-03 Markov E=    -410.5177042     t=   645300.5
Qu     158284 E=     -410.5177030005 steps=  391 RMS= 0.83786E-03 Markov E=    -410.5177042     t=   645301.5
Qu     158285 E=     -410.5208562912 steps=  778 RMS= 0.71166E-03 Markov E=    -410.5177030     t=   645304.3
Qu     158286 E=     -406.2901011650 steps=  416 RMS= 0.82795E-03 Markov E=    -410.5208563     t=   645305.5
Qu     158287 E=     -391.6768189613 steps=  631 RMS= 0.97855E-03 Markov E=    -406.2901012     t=   645307.6
Qu     158288 E=     -399.8999358565 steps=  524 RMS= 0.95446E-03 Markov E=    -406.2901012     t=   645309.3
Qu     158289 E=     -382.8723511608 steps=  404 RMS= 0.96306E-03 Markov E=    -406.2901012     t=   645310.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158290  did not converge
Qu     158290 E=   418579.2302336799 steps= 5621 RMS= 0.41730E-02 Markov E=    -406.2901012     t=   645335.6
Qu     158291 E=     -406.2900595533 steps=  364 RMS= 0.90947E-03 Markov E=    -406.2901012     t=   645336.6
Qu     158292 E=     -406.2901047796 steps=  671 RMS= 0.85664E-03 Markov E=    -406.2900596     t=   645338.9
Qu     158293 E=     -406.2900837399 steps=  455 RMS= 0.99890E-03 Markov E=    -406.2901048     t=   645340.2
Qu     158294 E=     -410.5177061957 steps=  436 RMS= 0.56476E-03 Markov E=    -406.2900837     t=   645341.5
Qu     158295 E=     -398.6234048439 steps=  364 RMS= 0.85402E-03 Markov E=    -410.5177062     t=   645342.5
Qu     158296 E=     -406.2901096976 steps=  723 RMS= 0.99770E-03 Markov E=    -410.5177062     t=   645345.0
Qu     158297 E=     -397.5200032095 steps=  849 RMS= 0.96772E-03 Markov E=    -410.5177062     t=   645348.1
Qu     158298 E=     -392.6925805925 steps=  607 RMS= 0.92988E-03 Markov E=    -410.5177062     t=   645350.1
Qu     158299 E=     -410.5320358489 steps=  611 RMS= 0.95106E-03 Markov E=    -410.5177062     t=   645352.1
Qu     158300 E=     -399.5339773359 steps=  411 RMS= 0.88401E-03 Markov E=    -410.5320358     t=   645353.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     158301 E=     -391.2446479667 steps=  550 RMS= 0.90556E-03 Markov E=    -410.5320358     t=   645355.1
Qu     158302 E=     -410.5176955093 steps=  469 RMS= 0.97404E-03 Markov E=    -410.5320358     t=   645356.5
Qu     158303 E=     -410.5177026826 steps=  426 RMS= 0.85604E-03 Markov E=    -410.5176955     t=   645357.7
Qu     158304 E=     -392.0035998235 steps=  576 RMS= 0.97065E-03 Markov E=    -410.5177027     t=   645359.5
Qu     158305 E=     -395.4929111971 steps=  577 RMS= 0.93300E-03 Markov E=    -410.5177027     t=   645361.4
Qu     158306 E=     -406.2229587628 steps=  547 RMS= 0.81157E-03 Markov E=    -410.5177027     t=   645363.1
Qu     158307 E=     -391.7076472665 steps=  678 RMS= 0.92996E-03 Markov E=    -410.5177027     t=   645365.4
Qu     158308 E=     -402.5386438559 steps=  430 RMS= 0.98524E-03 Markov E=    -410.5177027     t=   645366.6
Qu     158309 E=     -405.7117592187 steps=  384 RMS= 0.98424E-03 Markov E=    -410.5177027     t=   645367.7
WARNING - Quench  158310  did not converge
Qu     158310 E=   971030.9130362101 steps=10000 RMS= 0.43462     Markov E=    -410.5177027     t=   645413.6
Qu     158311 E=     -406.2900940139 steps=  396 RMS= 0.94800E-03 Markov E=    -410.5177027     t=   645414.7
Qu     158312 E=     -410.5176764013 steps=  425 RMS= 0.88110E-03 Markov E=    -410.5177027     t=   645415.9
Qu     158313 E=     -392.3677372463 steps=  683 RMS= 0.81843E-03 Markov E=    -410.5176764     t=   645418.2
Qu     158314 E=     -397.7978521293 steps=  453 RMS= 0.84292E-03 Markov E=    -410.5176764     t=   645419.5
Qu     158315 E=     -410.5176759040 steps=  329 RMS= 0.99504E-03 Markov E=    -410.5176764     t=   645420.3
Qu     158316 E=     -400.1415426039 steps=  509 RMS= 0.95925E-03 Markov E=    -410.5176759     t=   645421.9
Qu     158317 E=     -406.2901175878 steps=  597 RMS= 0.90018E-03 Markov E=    -410.5176759     t=   645423.9
Qu     158318 E=     -410.5176972556 steps=  430 RMS= 0.98156E-03 Markov E=    -410.5176759     t=   645425.1
Qu     158319 E=     -406.2901188769 steps=  472 RMS= 0.58247E-03 Markov E=    -410.5176973     t=   645426.6
Qu     158320 E=     -409.1670051556 steps=  919 RMS= 0.49578E-03 Markov E=    -410.5176973     t=   645429.9
Qu     158321 E=     -410.5176980610 steps=  445 RMS= 0.99295E-03 Markov E=    -410.5176973     t=   645431.2
Qu     158322 E=     -410.5176946750 steps=  386 RMS= 0.90627E-03 Markov E=    -410.5176981     t=   645432.3
Qu     158323 E=     -410.5176804081 steps=  329 RMS= 0.99889E-03 Markov E=    -410.5176947     t=   645433.1
Qu     158324 E=     -397.7978214452 steps=  417 RMS= 0.95680E-03 Markov E=    -410.5176804     t=   645434.3
Qu     158325 E=     -406.2900951060 steps=  373 RMS= 0.93305E-03 Markov E=    -410.5176804     t=   645435.3
Qu     158326 E=     -406.2901043979 steps=  476 RMS= 0.96815E-03 Markov E=    -410.5176804     t=   645436.7
Qu     158327 E=     -390.7491720311 steps=  631 RMS= 0.90512E-03 Markov E=    -410.5176804     t=   645438.8
Qu     158328 E=     -406.2901022387 steps=  564 RMS= 0.99342E-03 Markov E=    -410.5176804     t=   645440.6
Qu     158329 E=     -394.4012450707 steps=  524 RMS= 0.97621E-03 Markov E=    -410.5176804     t=   645442.2
Qu     158330 E=     -395.5979033713 steps=  435 RMS= 0.99841E-03 Markov E=    -410.5176804     t=   645443.4
Qu     158331 E=     -409.1194067622 steps=  374 RMS= 0.99510E-03 Markov E=    -410.5176804     t=   645444.4
Qu     158332 E=     -410.5177021585 steps=  435 RMS= 0.92862E-03 Markov E=    -409.1194068     t=   645445.7
Qu     158333 E=     -398.6444080472 steps=  594 RMS= 0.98246E-03 Markov E=    -410.5177022     t=   645447.6
Qu     158334 E=     -400.6361801586 steps=  522 RMS= 0.83467E-03 Markov E=    -410.5177022     t=   645449.2
Qu     158335 E=     -389.4537621627 steps=  768 RMS= 0.85607E-03 Markov E=    -410.5177022     t=   645451.8
Qu     158336 E=     -404.8839969507 steps=  936 RMS= 0.94682E-03 Markov E=    -410.5177022     t=   645455.3
Qu     158337 E=     -406.2900947047 steps=  434 RMS= 0.94824E-03 Markov E=    -410.5177022     t=   645456.5
Qu     158338 E=     -406.2901010147 steps= 1059 RMS= 0.84648E-03 Markov E=    -410.5177022     t=   645460.5
Qu     158339 E=     -404.1773379631 steps=  580 RMS= 0.96381E-03 Markov E=    -410.5177022     t=   645462.4
Qu     158340 E=     -401.9910569858 steps=  403 RMS= 0.75843E-03 Markov E=    -410.5177022     t=   645463.5
Qu     158341 E=     -410.5177098638 steps= 1023 RMS= 0.81218E-03 Markov E=    -410.5177022     t=   645467.3
Qu     158342 E=     -387.0982843274 steps= 1061 RMS= 0.70851E-03 Markov E=    -410.5177099     t=   645471.2
Qu     158343 E=     -400.1414915995 steps=  354 RMS= 0.98063E-03 Markov E=    -410.5177099     t=   645472.2
Qu     158344 E=     -389.7659130727 steps=  922 RMS= 0.99629E-03 Markov E=    -410.5177099     t=   645475.4
Qu     158345 E=     -410.5177029014 steps=  350 RMS= 0.95998E-03 Markov E=    -410.5177099     t=   645476.4
Qu     158346 E=     -405.4909279553 steps=  661 RMS= 0.94505E-03 Markov E=    -410.5177029     t=   645478.6
Qu     158347 E=     -406.2900746482 steps=  439 RMS= 0.87521E-03 Markov E=    -410.5177029     t=   645479.9
Qu     158348 E=     -410.5176918983 steps=  507 RMS= 0.78162E-03 Markov E=    -410.5177029     t=   645481.4
Qu     158349 E=     -394.8478716497 steps=  854 RMS= 0.72125E-03 Markov E=    -410.5176919     t=   645484.5
Qu     158350 E=     -406.2901104358 steps=  419 RMS= 0.86848E-03 Markov E=    -410.5176919     t=   645485.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158351  did not converge
Qu     158351 E=   418579.2300610559 steps= 7449 RMS= 0.16940E-01 Markov E=    -410.5176919     t=   645519.6
Qu     158352 E=     -410.5177102587 steps=  454 RMS= 0.95330E-03 Markov E=    -410.5176919     t=   645520.8
Qu     158353 E=     -410.5176307642 steps=  293 RMS= 0.94488E-03 Markov E=    -410.5177103     t=   645521.6
Qu     158354 E=     -405.7117371276 steps=  365 RMS= 0.86174E-03 Markov E=    -410.5176308     t=   645522.5
WARNING - Quench  158355  did not converge
Qu     158355 E=   940253.0009071646 steps=10000 RMS=  1.4749     Markov E=    -410.5176308     t=   645567.8
Qu     158356 E=     -406.2900932615 steps=  447 RMS= 0.83310E-03 Markov E=    -410.5176308     t=   645569.1
Qu     158357 E=     -406.2900969628 steps=  482 RMS= 0.95938E-03 Markov E=    -410.5176308     t=   645570.6
Qu     158358 E=     -406.2900969857 steps=  419 RMS= 0.89153E-03 Markov E=    -410.5176308     t=   645571.8
Qu     158359 E=     -406.2900867601 steps=  486 RMS= 0.98626E-03 Markov E=    -410.5176308     t=   645573.2
Qu     158360 E=     -400.1415233329 steps=  331 RMS= 0.78451E-03 Markov E=    -410.5176308     t=   645574.1
WARNING - Quench  158361  did not converge
Qu     158361 E=  1014862.4139151610 steps=10000 RMS=  2.0483     Markov E=    -410.5176308     t=   645619.4
Qu     158362 E=     -406.2901010118 steps=  497 RMS= 0.89750E-03 Markov E=    -410.5176308     t=   645621.0
Qu     158363 E=     -406.2900514612 steps=  370 RMS= 0.88256E-03 Markov E=    -410.5176308     t=   645622.0
Qu     158364 E=     -405.4911004502 steps=  599 RMS= 0.95633E-03 Markov E=    -410.5176308     t=   645623.9
Qu     158365 E=     -405.1554689791 steps=  502 RMS= 0.92871E-03 Markov E=    -410.5176308     t=   645625.5
Qu     158366 E=     -406.2900994072 steps=  405 RMS= 0.95937E-03 Markov E=    -410.5176308     t=   645626.6
Qu     158367 E=     -410.5177113663 steps=  455 RMS= 0.87199E-03 Markov E=    -410.5176308     t=   645628.0
Qu     158368 E=     -410.5177042091 steps=  474 RMS= 0.77993E-03 Markov E=    -410.5177114     t=   645629.4
Qu     158369 E=     -391.6704180240 steps=  808 RMS= 0.86513E-03 Markov E=    -410.5177042     t=   645632.2
Qu     158370 E=     -401.9933458566 steps=  816 RMS= 0.98614E-03 Markov E=    -410.5177042     t=   645635.1
Qu     158371 E=     -410.5177096301 steps=  622 RMS= 0.93440E-03 Markov E=    -410.5177042     t=   645637.2
Qu     158372 E=     -410.5177059482 steps=  332 RMS= 0.85859E-03 Markov E=    -410.5177096     t=   645638.1
Qu     158373 E=     -390.7832801002 steps=  572 RMS= 0.79582E-03 Markov E=    -410.5177059     t=   645639.9
Qu     158374 E=     -389.2424452283 steps=  599 RMS= 0.82571E-03 Markov E=    -410.5177059     t=   645641.8
Qu     158375 E=     -397.7978498970 steps=  458 RMS= 0.95683E-03 Markov E=    -410.5177059     t=   645643.1
Qu     158376 E=     -401.5426598543 steps=  936 RMS= 0.79043E-03 Markov E=    -410.5177059     t=   645646.3
Qu     158377 E=     -399.5368049520 steps=  446 RMS= 0.84620E-03 Markov E=    -410.5177059     t=   645647.6
Qu     158378 E=     -391.5612669959 steps=  704 RMS= 0.99427E-03 Markov E=    -410.5177059     t=   645650.0
Qu     158379 E=     -402.5386489697 steps=  456 RMS= 0.95594E-03 Markov E=    -410.5177059     t=   645651.4
Qu     158380 E=     -401.5622706975 steps=  669 RMS= 0.79309E-03 Markov E=    -410.5177059     t=   645653.6
Qu     158381 E=     -410.5177106623 steps=  514 RMS= 0.97009E-03 Markov E=    -410.5177059     t=   645655.2
Qu     158382 E=     -405.4710917346 steps=  749 RMS= 0.89611E-03 Markov E=    -410.5177107     t=   645657.7
Qu     158383 E=     -410.5176865509 steps=  366 RMS= 0.92522E-03 Markov E=    -410.5177107     t=   645658.7
Qu     158384 E=     -410.5177115265 steps=  386 RMS= 0.83170E-03 Markov E=    -410.5176866     t=   645659.8
Qu     158385 E=     -403.0755485067 steps=  419 RMS= 0.92640E-03 Markov E=    -410.5177115     t=   645661.0
Qu     158386 E=     -409.1194398406 steps=  398 RMS= 0.70616E-03 Markov E=    -410.5177115     t=   645662.1
Qu     158387 E=     -410.5177037051 steps=  472 RMS= 0.69805E-03 Markov E=    -410.5177115     t=   645663.4
Qu     158388 E=     -410.0432475402 steps=  464 RMS= 0.93491E-03 Markov E=    -410.5177037     t=   645664.8
Qu     158389 E=     -400.7028438162 steps=  795 RMS= 0.73786E-03 Markov E=    -410.0432475     t=   645667.5
Qu     158390 E=     -410.0432322826 steps=  361 RMS= 0.82617E-03 Markov E=    -410.0432475     t=   645668.5
Qu     158391 E=     -401.9910621365 steps=  389 RMS= 0.98519E-03 Markov E=    -410.0432323     t=   645669.6
Qu     158392 E=     -410.0432244933 steps=  451 RMS= 0.98686E-03 Markov E=    -410.0432323     t=   645670.9
Qu     158393 E=     -405.8234016048 steps=  486 RMS= 0.92559E-03 Markov E=    -410.0432245     t=   645672.3
Qu     158394 E=     -401.1118245358 steps=  458 RMS= 0.67084E-03 Markov E=    -410.0432245     t=   645673.7
Qu     158395 E=     -410.0432257606 steps=  350 RMS= 0.87111E-03 Markov E=    -410.0432245     t=   645674.6
Qu     158396 E=     -405.8233966850 steps=  578 RMS= 0.88077E-03 Markov E=    -410.0432258     t=   645676.5
Qu     158397 E=     -400.4885248152 steps=  585 RMS= 0.78850E-03 Markov E=    -410.0432258     t=   645678.3
Qu     158398 E=     -399.0407349802 steps=  414 RMS= 0.95341E-03 Markov E=    -410.0432258     t=   645679.5
Qu     158399 E=     -405.8234001334 steps=  440 RMS= 0.81319E-03 Markov E=    -410.0432258     t=   645680.7
Qu     158400 E=     -376.2009116454 steps=  942 RMS= 0.86256E-03 Markov E=    -410.0432258     t=   645684.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     158401 E=     -410.0432280833 steps=  350 RMS= 0.82611E-03 Markov E=    -410.0432258     t=   645685.1
Qu     158402 E=     -410.0432433949 steps=  396 RMS= 0.73405E-03 Markov E=    -410.0432281     t=   645686.2
WARNING - Quench  158403  did not converge
Qu     158403 E=  1644858.1316690470 steps=10000 RMS=  1.4269     Markov E=    -410.0432434     t=   645731.5
Qu     158404 E=     -402.9393140699 steps=  581 RMS= 0.99986E-03 Markov E=    -410.0432434     t=   645733.3
Qu     158405 E=     -410.0432444806 steps=  367 RMS= 0.97490E-03 Markov E=    -410.0432434     t=   645734.3
Qu     158406 E=     -400.4885396578 steps=  594 RMS= 0.84278E-03 Markov E=    -410.0432445     t=   645736.3
Qu     158407 E=     -410.0432256979 steps=  358 RMS= 0.89079E-03 Markov E=    -410.0432445     t=   645737.2
Qu     158408 E=     -402.5386478068 steps=  383 RMS= 0.88182E-03 Markov E=    -410.0432257     t=   645738.3
Qu     158409 E=     -399.0407445243 steps=  508 RMS= 0.99587E-03 Markov E=    -410.0432257     t=   645739.8
Qu     158410 E=     -406.1693597502 steps=  352 RMS= 0.73806E-03 Markov E=    -410.0432257     t=   645740.7
Qu     158411 E=     -399.0407515635 steps=  490 RMS= 0.86126E-03 Markov E=    -410.0432257     t=   645742.2
Qu     158412 E=     -410.0432236043 steps=  322 RMS= 0.74892E-03 Markov E=    -410.0432257     t=   645743.0
Qu     158413 E=     -390.1929591053 steps=  608 RMS= 0.89992E-03 Markov E=    -410.0432236     t=   645745.0
Qu     158414 E=     -407.5229516351 steps=  436 RMS= 0.93597E-03 Markov E=    -410.0432236     t=   645746.3
Qu     158415 E=     -402.8631643478 steps=  378 RMS= 0.95518E-03 Markov E=    -407.5229516     t=   645747.3
Qu     158416 E=     -399.2720675529 steps=  603 RMS= 0.97173E-03 Markov E=    -407.5229516     t=   645749.2
Qu     158417 E=     -407.5229513956 steps=  413 RMS= 0.81767E-03 Markov E=    -407.5229516     t=   645750.4
Qu     158418 E=     -407.5229338241 steps=  367 RMS= 0.88839E-03 Markov E=    -407.5229514     t=   645751.4
Qu     158419 E=     -386.7606209440 steps=  572 RMS= 0.96534E-03 Markov E=    -407.5229338     t=   645753.2
Qu     158420 E=     -393.0336512589 steps=  635 RMS= 0.92665E-03 Markov E=    -407.5229338     t=   645755.3
Qu     158421 E=     -398.0588055276 steps=  692 RMS= 0.97626E-03 Markov E=    -407.5229338     t=   645757.7
Qu     158422 E=     -402.8631077387 steps=  327 RMS= 0.86504E-03 Markov E=    -407.5229338     t=   645758.5
Qu     158423 E=     -402.8631751310 steps=  343 RMS= 0.95958E-03 Markov E=    -402.8631077     t=   645759.4
Qu     158424 E=     -402.8631861012 steps=  632 RMS= 0.93922E-03 Markov E=    -402.8631751     t=   645761.6
Qu     158425 E=     -402.2694790428 steps=  457 RMS= 0.94252E-03 Markov E=    -402.8631861     t=   645762.9
Qu     158426 E=     -391.2992801012 steps=  574 RMS= 0.84636E-03 Markov E=    -402.8631861     t=   645764.7
Qu     158427 E=     -399.1381710782 steps=  607 RMS= 0.85002E-03 Markov E=    -402.8631861     t=   645766.7
Qu     158428 E=     -398.2992117621 steps=  391 RMS= 0.89618E-03 Markov E=    -402.8631861     t=   645767.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158429  did not converge
Qu     158429 E=   550047.1455647030 steps= 7364 RMS= 0.94318E-02 Markov E=    -402.8631861     t=   645800.1
Qu     158430 E=     -407.5229616023 steps=  513 RMS= 0.71579E-03 Markov E=    -402.8631861     t=   645801.7
Qu     158431 E=     -398.9991742108 steps=  715 RMS= 0.57508E-03 Markov E=    -407.5229616     t=   645804.2
Qu     158432 E=     -399.1379899668 steps=  614 RMS= 0.94499E-03 Markov E=    -407.5229616     t=   645806.2
Qu     158433 E=     -407.5229294824 steps=  314 RMS= 0.93880E-03 Markov E=    -407.5229616     t=   645807.0
Qu     158434 E=     -402.8631555779 steps=  487 RMS= 0.97335E-03 Markov E=    -407.5229295     t=   645808.5
Qu     158435 E=     -410.5176873375 steps=  293 RMS= 0.99325E-03 Markov E=    -407.5229295     t=   645809.2
Qu     158436 E=     -410.5176407809 steps=  755 RMS= 0.86012E-03 Markov E=    -410.5176873     t=   645811.8
Qu     158437 E=     -410.5176959261 steps=  438 RMS= 0.99873E-03 Markov E=    -410.5176408     t=   645813.1
Qu     158438 E=     -410.5176802676 steps=  374 RMS= 0.97077E-03 Markov E=    -410.5176959     t=   645814.1
Qu     158439 E=     -399.5339514901 steps=  459 RMS= 0.83559E-03 Markov E=    -410.5176803     t=   645815.4
Qu     158440 E=     -406.2901107983 steps=  416 RMS= 0.95247E-03 Markov E=    -410.5176803     t=   645816.6
Qu     158441 E=     -406.2900731396 steps=  383 RMS= 0.87688E-03 Markov E=    -410.5176803     t=   645817.6
Qu     158442 E=     -399.7040278739 steps=  543 RMS= 0.97084E-03 Markov E=    -410.5176803     t=   645819.3
Qu     158443 E=     -401.2439880214 steps=  527 RMS= 0.97945E-03 Markov E=    -410.5176803     t=   645821.0
Qu     158444 E=     -391.2131012732 steps=  790 RMS= 0.97856E-03 Markov E=    -410.5176803     t=   645823.7
Qu     158445 E=     -406.2900817853 steps=  453 RMS= 0.92207E-03 Markov E=    -410.5176803     t=   645825.1
Qu     158446 E=     -394.4098539067 steps=  636 RMS= 0.96520E-03 Markov E=    -410.5176803     t=   645827.2
Qu     158447 E=     -405.7117717327 steps=  388 RMS= 0.95060E-03 Markov E=    -410.5176803     t=   645828.2
Qu     158448 E=     -405.7117406088 steps=  350 RMS= 0.97893E-03 Markov E=    -410.5176803     t=   645829.2
Qu     158449 E=     -388.2035304104 steps=  812 RMS= 0.93190E-03 Markov E=    -410.5176803     t=   645832.0
Qu     158450 E=     -406.2900674432 steps=  465 RMS= 0.96005E-03 Markov E=    -410.5176803     t=   645833.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     158451 E=     -410.5177084078 steps=  433 RMS= 0.93458E-03 Markov E=    -410.5176803     t=   645834.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158452  did not converge
Qu     158452 E=   557872.4964181426 steps= 4623 RMS= 0.47666E-02 Markov E=    -410.5177084     t=   645855.2
Qu     158453 E=     -400.1415526180 steps= 1190 RMS= 0.96030E-03 Markov E=    -410.5177084     t=   645859.7
Qu     158454 E=     -410.5176963325 steps=  358 RMS= 0.98455E-03 Markov E=    -410.5177084     t=   645860.7
Qu     158455 E=     -401.7794594743 steps=  420 RMS= 0.91586E-03 Markov E=    -410.5176963     t=   645861.9
Qu     158456 E=     -410.5176894103 steps=  399 RMS= 0.99971E-03 Markov E=    -410.5176963     t=   645863.0
Qu     158457 E=     -406.2900940839 steps=  453 RMS= 0.90612E-03 Markov E=    -410.5176894     t=   645864.3
Qu     158458 E=     -391.9924438939 steps=  822 RMS= 0.65943E-03 Markov E=    -410.5176894     t=   645867.3
Qu     158459 E=     -400.1397452511 steps=  728 RMS= 0.57933E-03 Markov E=    -410.5176894     t=   645869.8
Qu     158460 E=     -410.5358705443 steps=  833 RMS= 0.89416E-03 Markov E=    -410.5176894     t=   645872.7
Qu     158461 E=     -405.7117904165 steps=  505 RMS= 0.90863E-03 Markov E=    -410.5358705     t=   645874.2
Qu     158462 E=     -410.5176895962 steps=  439 RMS= 0.93124E-03 Markov E=    -410.5358705     t=   645875.5
Qu     158463 E=     -389.3909386784 steps=  516 RMS= 0.91334E-03 Markov E=    -410.5176896     t=   645877.1
Qu     158464 E=     -410.5176703562 steps=  305 RMS= 0.94129E-03 Markov E=    -410.5176896     t=   645877.9
Qu     158465 E=     -405.7117630712 steps=  442 RMS= 0.94888E-03 Markov E=    -410.5176704     t=   645879.1
Qu     158466 E=     -390.7865276196 steps=  604 RMS= 0.98552E-03 Markov E=    -410.5176704     t=   645881.1
Qu     158467 E=     -399.2375873847 steps=  621 RMS= 0.99492E-03 Markov E=    -410.5176704     t=   645883.2
Qu     158468 E=     -406.2951238833 steps=  767 RMS= 0.78506E-03 Markov E=    -410.5176704     t=   645885.8
Qu     158469 E=     -406.2901093621 steps=  483 RMS= 0.96002E-03 Markov E=    -410.5176704     t=   645887.3
Qu     158470 E=     -396.9331949011 steps=  597 RMS= 0.76785E-03 Markov E=    -410.5176704     t=   645889.2
Qu     158471 E=     3283.8626903384 steps= 1019 RMS= 0.71669E-03 Markov E=    -410.5176704     t=   645892.8
Qu     158472 E=     -388.8012927222 steps=  730 RMS= 0.97460E-03 Markov E=    -410.5176704     t=   645895.2
Qu     158473 E=     -400.6676987235 steps=  453 RMS= 0.85640E-03 Markov E=    -410.5176704     t=   645896.6
Qu     158474 E=     -396.3347349675 steps=  596 RMS= 0.97039E-03 Markov E=    -410.5176704     t=   645898.5
Qu     158475 E=     -406.2901162901 steps=  472 RMS= 0.94319E-03 Markov E=    -410.5176704     t=   645899.9
Qu     158476 E=     -405.2969920877 steps=  939 RMS= 0.72107E-03 Markov E=    -410.5176704     t=   645903.2
Qu     158477 E=     -410.5176916501 steps=  319 RMS= 0.97341E-03 Markov E=    -410.5176704     t=   645904.0
Qu     158478 E=     -406.2901081305 steps=  400 RMS= 0.81951E-03 Markov E=    -410.5176917     t=   645905.2
Qu     158479 E=     -401.2732774688 steps=  433 RMS= 0.98178E-03 Markov E=    -410.5176917     t=   645906.5
Qu     158480 E=     -406.9500559146 steps=  664 RMS= 0.84911E-03 Markov E=    -410.5176917     t=   645908.8
Qu     158481 E=     -402.5386535256 steps=  404 RMS= 0.98935E-03 Markov E=    -410.5176917     t=   645909.9
Qu     158482 E=     3310.3575406720 steps=  580 RMS= 0.87314E-03 Markov E=    -410.5176917     t=   645911.8
Qu     158483 E=     -388.9184493953 steps=  747 RMS= 0.98329E-03 Markov E=    -410.5176917     t=   645914.4
Qu     158484 E=     -410.5176715668 steps=  340 RMS= 0.95455E-03 Markov E=    -410.5176917     t=   645915.3
Qu     158485 E=     -410.5176809964 steps=  351 RMS= 0.94141E-03 Markov E=    -410.5176716     t=   645916.2
Qu     158486 E=     3282.3011160856 steps= 1031 RMS= 0.59550E-03 Markov E=    -410.5176810     t=   645919.8
Qu     158487 E=     -400.8498369669 steps=  421 RMS= 0.95730E-03 Markov E=    -410.5176810     t=   645921.0
Qu     158488 E=     -410.5176973274 steps=  344 RMS= 0.76304E-03 Markov E=    -410.5176810     t=   645921.9
Qu     158489 E=     -388.4176970499 steps=  579 RMS= 0.96914E-03 Markov E=    -410.5176973     t=   645923.8
Qu     158490 E=     -372.5304657315 steps=  861 RMS= 0.90811E-03 Markov E=    -410.5176973     t=   645926.9
WARNING - Quench  158491  did not converge
Qu     158491 E=   943189.8687510653 steps=10000 RMS= 0.44420     Markov E=    -410.5176973     t=   645972.2
Qu     158492 E=     -405.8299043601 steps=  438 RMS= 0.98667E-03 Markov E=    -410.5176973     t=   645973.4
Qu     158493 E=     -401.2439641155 steps=  385 RMS= 0.85094E-03 Markov E=    -410.5176973     t=   645974.5
Qu     158494 E=     -406.2901027615 steps=  510 RMS= 0.86416E-03 Markov E=    -410.5176973     t=   645976.1
Qu     158495 E=     -406.2901576388 steps=  508 RMS= 0.91924E-03 Markov E=    -410.5176973     t=   645977.6
Qu     158496 E=     -410.5176973889 steps=  390 RMS= 0.98544E-03 Markov E=    -410.5176973     t=   645978.7
Qu     158497 E=     -364.4600910995 steps=  701 RMS= 0.74226E-03 Markov E=    -410.5176974     t=   645981.1
Qu     158498 E=     -401.6041165233 steps=  451 RMS= 0.75233E-03 Markov E=    -410.5176974     t=   645982.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158499  did not converge
Qu     158499 E=   919925.3669040549 steps= 5631 RMS= 0.12885E-01 Markov E=    -410.5176974     t=   646007.5
Qu     158500 E=     -405.2841655876 steps=  885 RMS= 0.76164E-03 Markov E=    -410.5176974     t=   646010.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     158501 E=     -400.1415256737 steps=  725 RMS= 0.99020E-03 Markov E=    -410.5176974     t=   646013.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158502  did not converge
Qu     158502 E=     -409.2662339241 steps=  989 RMS= 0.51503E-02 Markov E=    -410.5176974     t=   646016.9
Qu     158503 E=     -397.7978432132 steps=  434 RMS= 0.99354E-03 Markov E=    -410.5176974     t=   646018.2
Qu     158504 E=     -410.5177058321 steps=  517 RMS= 0.99789E-03 Markov E=    -410.5176974     t=   646019.8
Qu     158505 E=     -410.5177049454 steps=  458 RMS= 0.86866E-03 Markov E=    -410.5177058     t=   646021.1
Qu     158506 E=     -405.4909405690 steps=  584 RMS= 0.86752E-03 Markov E=    -410.5177049     t=   646023.0
Qu     158507 E=     -405.4909053321 steps=  427 RMS= 0.82371E-03 Markov E=    -410.5177049     t=   646024.2
Qu     158508 E=     -401.9933947577 steps=  396 RMS= 0.91927E-03 Markov E=    -410.5177049     t=   646025.3
Qu     158509 E=     -407.5229546069 steps=  473 RMS= 0.96383E-03 Markov E=    -410.5177049     t=   646026.7
Qu     158510 E=     -409.1194142733 steps=  365 RMS= 0.97887E-03 Markov E=    -410.5177049     t=   646027.7
Qu     158511 E=     -405.6467049091 steps=  578 RMS= 0.83674E-03 Markov E=    -410.5177049     t=   646029.5
Qu     158512 E=     -410.5176676704 steps=  289 RMS= 0.94764E-03 Markov E=    -410.5177049     t=   646030.2
Qu     158513 E=     -401.7854657573 steps=  465 RMS= 0.87065E-03 Markov E=    -410.5176677     t=   646031.6
Qu     158514 E=     -409.1606376295 steps=  915 RMS= 0.77868E-03 Markov E=    -410.5176677     t=   646034.9
Qu     158515 E=     -390.1719088154 steps=  686 RMS= 0.79200E-03 Markov E=    -409.1606376     t=   646037.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158516  did not converge
Qu     158516 E=   557867.1309627155 steps= 5215 RMS= 0.22729E-02 Markov E=    -409.1606376     t=   646060.8
Qu     158517 E=     -394.3180409723 steps=  911 RMS= 0.94288E-03 Markov E=    -409.1606376     t=   646064.0
Qu     158518 E=     -399.3067332312 steps=  424 RMS= 0.72669E-03 Markov E=    -409.1606376     t=   646065.2
Qu     158519 E=     -399.8964959826 steps=  350 RMS= 0.90298E-03 Markov E=    -409.1606376     t=   646066.1
Qu     158520 E=     -410.5177013697 steps=  429 RMS= 0.72490E-03 Markov E=    -409.1606376     t=   646067.4
Qu     158521 E=     -395.1912073561 steps=  686 RMS= 0.64402E-03 Markov E=    -410.5177014     t=   646069.7
Qu     158522 E=     -406.4975039320 steps=  732 RMS= 0.98852E-03 Markov E=    -410.5177014     t=   646072.3
Qu     158523 E=     3306.1429912142 steps=  461 RMS= 0.87448E-03 Markov E=    -410.5177014     t=   646073.6
Qu     158524 E=     -399.5339951635 steps=  427 RMS= 0.98614E-03 Markov E=    -410.5177014     t=   646074.8
Qu     158525 E=     -410.5176966631 steps=  586 RMS= 0.85309E-03 Markov E=    -410.5177014     t=   646076.8
Qu     158526 E=     -410.5176886972 steps=  617 RMS= 0.97070E-03 Markov E=    -410.5176967     t=   646078.8
Qu     158527 E=     -406.2900847586 steps=  663 RMS= 0.75218E-03 Markov E=    -410.5176887     t=   646081.0
Qu     158528 E=     -410.5176763259 steps=  338 RMS= 0.99487E-03 Markov E=    -410.5176887     t=   646081.9
Qu     158529 E=     -400.3992841597 steps=  650 RMS= 0.88224E-03 Markov E=    -410.5176763     t=   646084.1
Qu     158530 E=     -410.5176917060 steps=  370 RMS= 0.95962E-03 Markov E=    -410.5176763     t=   646085.1
Qu     158531 E=     -406.2901028057 steps=  434 RMS= 0.95906E-03 Markov E=    -410.5176917     t=   646086.3
Qu     158532 E=     -410.5176783190 steps=  380 RMS= 0.91394E-03 Markov E=    -410.5176917     t=   646087.4
Qu     158533 E=     -384.9543868691 steps=  604 RMS= 0.96635E-03 Markov E=    -410.5176783     t=   646089.3
Qu     158534 E=     -405.7117918978 steps=  607 RMS= 0.73301E-03 Markov E=    -410.5176783     t=   646091.3
Qu     158535 E=     -404.5327682540 steps=  465 RMS= 0.79074E-03 Markov E=    -410.5176783     t=   646092.7
Qu     158536 E=     -405.7117710718 steps=  358 RMS= 0.92075E-03 Markov E=    -410.5176783     t=   646093.6
Qu     158537 E=     -401.1333026250 steps=  412 RMS= 0.96744E-03 Markov E=    -410.5176783     t=   646094.8
Qu     158538 E=     -410.5176724272 steps=  325 RMS= 0.91531E-03 Markov E=    -410.5176783     t=   646095.6
Qu     158539 E=     -406.2900610398 steps=  397 RMS= 0.88128E-03 Markov E=    -410.5176724     t=   646096.7
Qu     158540 E=     -406.2900889006 steps=  388 RMS= 0.87577E-03 Markov E=    -410.5176724     t=   646097.8
Qu     158541 E=     -410.5176829281 steps=  304 RMS= 0.98820E-03 Markov E=    -410.5176724     t=   646098.5
Qu     158542 E=     -400.1415408403 steps=  443 RMS= 0.84480E-03 Markov E=    -410.5176829     t=   646099.8
Qu     158543 E=     -407.5229542408 steps=  630 RMS= 0.93328E-03 Markov E=    -410.5176829     t=   646101.9
Qu     158544 E=     -406.2901058148 steps=  501 RMS= 0.93686E-03 Markov E=    -410.5176829     t=   646103.4
Qu     158545 E=     -405.6504137558 steps=  672 RMS= 0.95321E-03 Markov E=    -410.5176829     t=   646105.6
Qu     158546 E=     -410.5208098721 steps=  714 RMS= 0.94611E-03 Markov E=    -410.5176829     t=   646108.1
Qu     158547 E=     -405.7117485608 steps=  367 RMS= 0.90493E-03 Markov E=    -410.5208099     t=   646109.1
Qu     158548 E=     -406.2901177989 steps=  499 RMS= 0.88893E-03 Markov E=    -410.5208099     t=   646110.6
Qu     158549 E=     -410.5176813946 steps=  345 RMS= 0.99203E-03 Markov E=    -410.5208099     t=   646111.5
Qu     158550 E=     -406.3514823752 steps=  647 RMS= 0.84680E-03 Markov E=    -410.5176814     t=   646113.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     158551 E=     -409.1193418631 steps=  338 RMS= 0.93759E-03 Markov E=    -410.5176814     t=   646114.6
Qu     158552 E=     -399.1862235885 steps=  354 RMS= 0.88274E-03 Markov E=    -409.1193419     t=   646115.5
Qu     158553 E=     -405.3675786322 steps=  530 RMS= 0.99386E-03 Markov E=    -409.1193419     t=   646117.2
Qu     158554 E=     -400.8783118166 steps=  452 RMS= 0.79881E-03 Markov E=    -409.1193419     t=   646118.5
Qu     158555 E=     -401.8950106827 steps=  581 RMS= 0.98230E-03 Markov E=    -409.1193419     t=   646120.4
Qu     158556 E=     -402.1793035564 steps=  845 RMS= 0.76942E-03 Markov E=    -409.1193419     t=   646123.5
Qu     158557 E=     -406.2901117247 steps=  470 RMS= 0.89224E-03 Markov E=    -409.1193419     t=   646124.9
Qu     158558 E=     -390.6551717614 steps=  680 RMS= 0.92570E-03 Markov E=    -409.1193419     t=   646127.2
Qu     158559 E=     -398.1258981037 steps=  532 RMS= 0.90893E-03 Markov E=    -409.1193419     t=   646128.9
Qu     158560 E=     -410.5177051798 steps=  436 RMS= 0.94079E-03 Markov E=    -409.1193419     t=   646130.2
Qu     158561 E=     -400.6361828117 steps=  662 RMS= 0.95657E-03 Markov E=    -410.5177052     t=   646132.4
WARNING - Quench  158562  did not converge
Qu     158562 E=  1157771.3446231010 steps=10000 RMS=  4.6916     Markov E=    -410.5177052     t=   646178.0
Qu     158563 E=     -401.9241813419 steps=  875 RMS= 0.85859E-03 Markov E=    -410.5177052     t=   646181.1
Qu     158564 E=     -405.5024180979 steps=  625 RMS= 0.97966E-03 Markov E=    -410.5177052     t=   646183.2
Qu     158565 E=     -410.5177175424 steps=  393 RMS= 0.65829E-03 Markov E=    -410.5177052     t=   646184.3
Qu     158566 E=     -400.1415387255 steps=  592 RMS= 0.86389E-03 Markov E=    -410.5177175     t=   646186.3
Qu     158567 E=     -399.5343401511 steps=  601 RMS= 0.94596E-03 Markov E=    -410.5177175     t=   646188.2
Qu     158568 E=     -410.5176717106 steps=  340 RMS= 0.91816E-03 Markov E=    -410.5177175     t=   646189.1
Qu     158569 E=     -393.1513363359 steps=  753 RMS= 0.82382E-03 Markov E=    -410.5176717     t=   646191.8
Qu     158570 E=     -409.1193975664 steps=  408 RMS= 0.96180E-03 Markov E=    -410.5176717     t=   646192.9
Qu     158571 E=     -409.1194038549 steps=  288 RMS= 0.93131E-03 Markov E=    -409.1193976     t=   646193.7
Qu     158572 E=     -410.5176972122 steps=  416 RMS= 0.71098E-03 Markov E=    -409.1194039     t=   646194.8
Qu     158573 E=     -410.5177074602 steps=  361 RMS= 0.90870E-03 Markov E=    -410.5176972     t=   646195.8
Qu     158574 E=     -406.2901046628 steps=  595 RMS= 0.86012E-03 Markov E=    -410.5177075     t=   646197.8
Qu     158575 E=     -405.7117831369 steps=  379 RMS= 0.85379E-03 Markov E=    -410.5177075     t=   646198.8
Qu     158576 E=     -407.8443364005 steps=  592 RMS= 0.90880E-03 Markov E=    -405.7117831     t=   646200.7
Qu     158577 E=     -406.2901009134 steps=  509 RMS= 0.99639E-03 Markov E=    -407.8443364     t=   646202.3
Qu     158578 E=     -406.2942636620 steps=  661 RMS= 0.85786E-03 Markov E=    -406.2901009     t=   646204.5
Qu     158579 E=     -406.3741281898 steps=  736 RMS= 0.74890E-03 Markov E=    -406.2942637     t=   646207.0
Qu     158580 E=     -405.7057601700 steps=  441 RMS= 0.91194E-03 Markov E=    -406.3741282     t=   646208.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158581  did not converge
Qu     158581 E=   407355.8126171082 steps= 6942 RMS= 0.36259E-02 Markov E=    -405.7057602     t=   646239.5
Qu     158582 E=     -405.7117703705 steps=  396 RMS= 0.82869E-03 Markov E=    -405.7057602     t=   646240.6
Qu     158583 E=     -410.5176862701 steps=  334 RMS= 0.85021E-03 Markov E=    -405.7117704     t=   646241.5
Qu     158584 E=     -410.5176864798 steps=  537 RMS= 0.83302E-03 Markov E=    -410.5176863     t=   646243.2
Qu     158585 E=     -410.5177145357 steps=  791 RMS= 0.60405E-03 Markov E=    -410.5176865     t=   646246.0
Qu     158586 E=     -406.3384051335 steps=  786 RMS= 0.97222E-03 Markov E=    -410.5177145     t=   646248.8
Qu     158587 E=     -410.5176636644 steps=  281 RMS= 0.92213E-03 Markov E=    -410.5177145     t=   646249.5
Qu     158588 E=     -410.5176935777 steps=  532 RMS= 0.97564E-03 Markov E=    -410.5176637     t=   646251.2
Qu     158589 E=     -406.2901050704 steps=  377 RMS= 0.97469E-03 Markov E=    -410.5176936     t=   646252.2
Qu     158590 E=     -406.2900994995 steps=  431 RMS= 0.82981E-03 Markov E=    -410.5176936     t=   646253.5
Qu     158591 E=     -395.3867159677 steps=  780 RMS= 0.97034E-03 Markov E=    -410.5176936     t=   646256.2
Qu     158592 E=     -405.7117812720 steps=  465 RMS= 0.79337E-03 Markov E=    -410.5176936     t=   646257.6
Qu     158593 E=     -401.2439771879 steps=  513 RMS= 0.78618E-03 Markov E=    -410.5176936     t=   646259.2
Qu     158594 E=     -410.5177245018 steps=  684 RMS= 0.61405E-03 Markov E=    -410.5176936     t=   646261.5
Qu     158595 E=     -410.5276976995 steps=  826 RMS= 0.97321E-03 Markov E=    -410.5177245     t=   646264.5
Qu     158596 E=     -397.7978264666 steps=  514 RMS= 0.96625E-03 Markov E=    -410.5276977     t=   646266.1
Qu     158597 E=     -410.5176943345 steps=  400 RMS= 0.96995E-03 Markov E=    -410.5276977     t=   646267.2
Qu     158598 E=     -407.5229381862 steps=  454 RMS= 0.90431E-03 Markov E=    -410.5176943     t=   646268.5
Qu     158599 E=     -401.0573437776 steps=  433 RMS= 0.97246E-03 Markov E=    -410.5176943     t=   646269.8
Qu     158600 E=     -406.2901098286 steps=  506 RMS= 0.82776E-03 Markov E=    -410.5176943     t=   646271.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     158601 E=     -406.2901031178 steps=  397 RMS= 0.77809E-03 Markov E=    -410.5176943     t=   646272.5
Qu     158602 E=     -410.5176815632 steps=  312 RMS= 0.92277E-03 Markov E=    -410.5176943     t=   646273.3
Qu     158603 E=     -410.5176952726 steps=  664 RMS= 0.98281E-03 Markov E=    -410.5176816     t=   646275.5
Qu     158604 E=     -410.5176669380 steps=  388 RMS= 0.99919E-03 Markov E=    -410.5176953     t=   646276.6
Qu     158605 E=     -401.9180796325 steps=  436 RMS= 0.91079E-03 Markov E=    -410.5176669     t=   646277.8
Qu     158606 E=     -410.5177029143 steps=  389 RMS= 0.98921E-03 Markov E=    -410.5176669     t=   646278.9
Qu     158607 E=     -410.5176744541 steps=  353 RMS= 0.98293E-03 Markov E=    -410.5177029     t=   646279.8
Qu     158608 E=     -410.5177030143 steps=  357 RMS= 0.86936E-03 Markov E=    -410.5176745     t=   646280.8
Qu     158609 E=     -398.6235081735 steps=  452 RMS= 0.99860E-03 Markov E=    -410.5177030     t=   646282.1
Qu     158610 E=     -405.7117824782 steps=  526 RMS= 0.86896E-03 Markov E=    -410.5177030     t=   646283.7
Qu     158611 E=     -391.5612982474 steps=  891 RMS= 0.97812E-03 Markov E=    -410.5177030     t=   646286.9
Qu     158612 E=     -406.2901068616 steps=  486 RMS= 0.94492E-03 Markov E=    -410.5177030     t=   646288.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158613  did not converge
Qu     158613 E=   557867.4676663706 steps= 7018 RMS= 0.21715E-01 Markov E=    -410.5177030     t=   646319.9
Qu     158614 E=     -410.5177082943 steps=  376 RMS= 0.70688E-03 Markov E=    -410.5177030     t=   646320.9
WARNING - Quench  158615  did not converge
Qu     158615 E=  2878731.2230306210 steps=10000 RMS= 0.51214     Markov E=    -410.5177083     t=   646366.0
Qu     158616 E=     -406.2900702517 steps=  363 RMS= 0.91252E-03 Markov E=    -410.5177083     t=   646367.0
Qu     158617 E=     -410.5176729551 steps=  305 RMS= 0.91088E-03 Markov E=    -410.5177083     t=   646367.8
Qu     158618 E=     -400.1415447175 steps=  754 RMS= 0.92353E-03 Markov E=    -410.5176730     t=   646370.4
Qu     158619 E=     -397.7978452232 steps=  496 RMS= 0.87164E-03 Markov E=    -410.5176730     t=   646371.9
Qu     158620 E=     -398.7516497603 steps=  635 RMS= 0.98254E-03 Markov E=    -410.5176730     t=   646374.0
Qu     158621 E=     -410.5139290745 steps=  668 RMS= 0.96674E-03 Markov E=    -410.5176730     t=   646376.3
Qu     158622 E=     2108.7842305418 steps=  736 RMS= 0.93682E-03 Markov E=    -410.5139291     t=   646378.8
Qu     158623 E=     -409.1492880232 steps=  405 RMS= 0.94427E-03 Markov E=    -410.5139291     t=   646379.9
Qu     158624 E=     -409.1492789981 steps=  391 RMS= 0.80086E-03 Markov E=    -409.1492880     t=   646381.0
Qu     158625 E=     -400.3072354012 steps=  489 RMS= 0.93502E-03 Markov E=    -409.1492790     t=   646382.4
Qu     158626 E=     -409.1493100147 steps=  352 RMS= 0.82730E-03 Markov E=    -409.1492790     t=   646383.4
Qu     158627 E=     -405.4909137508 steps=  440 RMS= 0.90280E-03 Markov E=    -409.1493100     t=   646384.6
Qu     158628 E=     -389.7051610580 steps=  712 RMS= 0.72513E-03 Markov E=    -409.1493100     t=   646387.1
Qu     158629 E=     -410.5176925321 steps=  445 RMS= 0.98439E-03 Markov E=    -409.1493100     t=   646388.4
Qu     158630 E=     -405.7117685468 steps=  455 RMS= 0.91757E-03 Markov E=    -410.5176925     t=   646389.7
Qu     158631 E=     -395.4848667566 steps= 1031 RMS= 0.96709E-03 Markov E=    -410.5176925     t=   646393.5
Qu     158632 E=     -406.9277407797 steps=  686 RMS= 0.96903E-03 Markov E=    -410.5176925     t=   646395.9
Qu     158633 E=     -394.4832585454 steps=  544 RMS= 0.97310E-03 Markov E=    -410.5176925     t=   646397.6
Qu     158634 E=     -406.3015121503 steps=  947 RMS= 0.96652E-03 Markov E=    -410.5176925     t=   646401.1
Qu     158635 E=     -410.5176867488 steps=  373 RMS= 0.95773E-03 Markov E=    -410.5176925     t=   646402.1
Qu     158636 E=     -403.0755481743 steps=  349 RMS= 0.78935E-03 Markov E=    -410.5176867     t=   646403.0
Qu     158637 E=     -395.9516379638 steps=  672 RMS= 0.95145E-03 Markov E=    -410.5176867     t=   646405.2
Qu     158638 E=     -403.3902213018 steps=  434 RMS= 0.98778E-03 Markov E=    -410.5176867     t=   646406.5
Qu     158639 E=     -410.5177048465 steps=  299 RMS= 0.98089E-03 Markov E=    -410.5176867     t=   646407.2
Qu     158640 E=     -410.5176687213 steps=  332 RMS= 0.92077E-03 Markov E=    -410.5177048     t=   646408.1
Qu     158641 E=     -399.5339714525 steps=  337 RMS= 0.98531E-03 Markov E=    -410.5176687     t=   646409.0
Qu     158642 E=     -410.5177090486 steps=  313 RMS= 0.82023E-03 Markov E=    -410.5176687     t=   646409.8
Qu     158643 E=     -410.5176966034 steps=  349 RMS= 0.97962E-03 Markov E=    -410.5177090     t=   646410.7
Qu     158644 E=     -406.2900792408 steps=  572 RMS= 0.96417E-03 Markov E=    -410.5176966     t=   646412.5
Qu     158645 E=     -394.5219320842 steps=  720 RMS= 0.93939E-03 Markov E=    -410.5176966     t=   646415.0
Qu     158646 E=     -410.5176899831 steps=  340 RMS= 0.87556E-03 Markov E=    -410.5176966     t=   646415.9
WARNING - Quench  158647  did not converge
Qu     158647 E=   940245.4843810569 steps=10000 RMS=  1.8950     Markov E=    -410.5176900     t=   646460.6
Qu     158648 E=     -410.5176600243 steps=  343 RMS= 0.97925E-03 Markov E=    -410.5176900     t=   646461.4
Qu     158649 E=     -391.0267644616 steps=  499 RMS= 0.87037E-03 Markov E=    -410.5176600     t=   646463.0
Qu     158650 E=     -410.5176704677 steps=  275 RMS= 0.95413E-03 Markov E=    -410.5176600     t=   646463.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     158651 E=     -406.2900999314 steps=  434 RMS= 0.79949E-03 Markov E=    -410.5176705     t=   646464.9
Qu     158652 E=     -395.8390114818 steps= 1034 RMS= 0.90037E-03 Markov E=    -410.5176705     t=   646468.7
Qu     158653 E=     -406.2900852068 steps=  488 RMS= 0.95534E-03 Markov E=    -410.5176705     t=   646470.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158654  did not converge
Qu     158654 E=  1644854.2656654820 steps= 6525 RMS= 0.13431E-01 Markov E=    -410.5176705     t=   646499.3
Qu     158655 E=     -387.2987979297 steps=  694 RMS= 0.73066E-03 Markov E=    -410.5176705     t=   646501.7
Qu     158656 E=     -405.7117608685 steps=  389 RMS= 0.83765E-03 Markov E=    -410.5176705     t=   646502.8
Qu     158657 E=     -390.9298921397 steps=  723 RMS= 0.70507E-03 Markov E=    -410.5176705     t=   646505.3
Qu     158658 E=     -410.5177060297 steps=  384 RMS= 0.81478E-03 Markov E=    -410.5176705     t=   646506.4
Qu     158659 E=     -400.1415118247 steps=  605 RMS= 0.94913E-03 Markov E=    -410.5177060     t=   646508.4
Qu     158660 E=     -403.0755392102 steps=  409 RMS= 0.71281E-03 Markov E=    -410.5177060     t=   646509.5
Qu     158661 E=     -405.7120023097 steps=  597 RMS= 0.96556E-03 Markov E=    -410.5177060     t=   646511.4
Qu     158662 E=     -392.6630122201 steps=  628 RMS= 0.84806E-03 Markov E=    -410.5177060     t=   646513.5
Qu     158663 E=     -394.3724162103 steps=  386 RMS= 0.87547E-03 Markov E=    -410.5177060     t=   646514.5
Qu     158664 E=     -400.6677078778 steps=  443 RMS= 0.98469E-03 Markov E=    -410.5177060     t=   646515.8
Qu     158665 E=     -404.3370972527 steps=  379 RMS= 0.89969E-03 Markov E=    -410.5177060     t=   646516.8
Qu     158666 E=     -398.8425537015 steps=  586 RMS= 0.98808E-03 Markov E=    -410.5177060     t=   646518.7
Qu     158667 E=     -407.9595947958 steps=  339 RMS= 0.90638E-03 Markov E=    -410.5177060     t=   646519.6
Qu     158668 E=     -410.5176953518 steps=  371 RMS= 0.78127E-03 Markov E=    -410.5177060     t=   646520.6
Qu     158669 E=     -406.2901180449 steps=  532 RMS= 0.82025E-03 Markov E=    -410.5176954     t=   646522.3
Qu     158670 E=     -401.9910701284 steps=  431 RMS= 0.69885E-03 Markov E=    -410.5176954     t=   646523.5
Qu     158671 E=     -410.5177057833 steps=  388 RMS= 0.96306E-03 Markov E=    -410.5176954     t=   646524.6
Qu     158672 E=     -399.5339647490 steps=  328 RMS= 0.98707E-03 Markov E=    -410.5177058     t=   646525.4
Qu     158673 E=     -389.0706933389 steps=  465 RMS= 0.96035E-03 Markov E=    -410.5177058     t=   646526.8
Qu     158674 E=     -406.2900985201 steps=  440 RMS= 0.87248E-03 Markov E=    -410.5177058     t=   646528.1
Qu     158675 E=     -406.2900839288 steps=  387 RMS= 0.94078E-03 Markov E=    -410.5177058     t=   646529.1
Qu     158676 E=     -388.2552951447 steps=  468 RMS= 0.95566E-03 Markov E=    -410.5177058     t=   646530.5
Qu     158677 E=     -410.5176871010 steps=  333 RMS= 0.85297E-03 Markov E=    -410.5177058     t=   646531.3
Qu     158678 E=     -406.2900573787 steps=  432 RMS= 0.89932E-03 Markov E=    -410.5176871     t=   646532.6
Qu     158679 E=     -377.3537578893 steps=  963 RMS= 0.74659E-03 Markov E=    -410.5176871     t=   646536.1
Qu     158680 E=     -403.9603572177 steps=  480 RMS= 0.81921E-03 Markov E=    -410.5176871     t=   646537.6
Qu     158681 E=     -406.2918639962 steps=  673 RMS= 0.77812E-03 Markov E=    -410.5176871     t=   646539.8
Qu     158682 E=     -406.2923896650 steps=  731 RMS= 0.96276E-03 Markov E=    -410.5176871     t=   646542.3
Qu     158683 E=     -403.3901994352 steps=  389 RMS= 0.96219E-03 Markov E=    -410.5176871     t=   646543.4
Qu     158684 E=     -410.3965428105 steps=  480 RMS= 0.98284E-03 Markov E=    -410.5176871     t=   646544.8
Qu     158685 E=     -406.2900646427 steps=  460 RMS= 0.98601E-03 Markov E=    -410.3965428     t=   646546.2
Qu     158686 E=     -399.5339713197 steps=  392 RMS= 0.88538E-03 Markov E=    -410.3965428     t=   646547.3
Qu     158687 E=     -410.5176878664 steps=  346 RMS= 0.96810E-03 Markov E=    -410.3965428     t=   646548.2
Qu     158688 E=     -406.2900914406 steps=  370 RMS= 0.75848E-03 Markov E=    -410.5176879     t=   646549.2
Qu     158689 E=     -409.1194044848 steps=  404 RMS= 0.93698E-03 Markov E=    -410.5176879     t=   646550.3
Qu     158690 E=     -400.1415453876 steps=  626 RMS= 0.93326E-03 Markov E=    -410.5176879     t=   646552.4
Qu     158691 E=     -409.1194182525 steps=  432 RMS= 0.86486E-03 Markov E=    -410.5176879     t=   646553.7
Qu     158692 E=     -401.3618599982 steps=  477 RMS= 0.94430E-03 Markov E=    -410.5176879     t=   646555.1
Qu     158693 E=     -410.5177107727 steps=  406 RMS= 0.94991E-03 Markov E=    -410.5176879     t=   646556.2
Qu     158694 E=     -399.5339902642 steps=  347 RMS= 0.92752E-03 Markov E=    -410.5177108     t=   646557.1
Qu     158695 E=     -406.2900859602 steps=  469 RMS= 0.94531E-03 Markov E=    -410.5177108     t=   646558.5
Qu     158696 E=     -394.3724158163 steps=  449 RMS= 0.67776E-03 Markov E=    -410.5177108     t=   646559.8
Qu     158697 E=     -410.5176895508 steps=  325 RMS= 0.83147E-03 Markov E=    -410.5177108     t=   646560.7
Qu     158698 E=     -410.5177048173 steps=  334 RMS= 0.84475E-03 Markov E=    -410.5176896     t=   646561.5
Qu     158699 E=     -389.8034650298 steps=  959 RMS= 0.90537E-03 Markov E=    -410.5177048     t=   646565.1
Qu     158700 E=     -406.2901097247 steps=  405 RMS= 0.99948E-03 Markov E=    -410.5177048     t=   646566.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     158701 E=     -370.2097941489 steps=  711 RMS= 0.99892E-03 Markov E=    -410.5177048     t=   646568.7
Qu     158702 E=     -401.3619612154 steps=  476 RMS= 0.99716E-03 Markov E=    -410.5177048     t=   646570.1
Qu     158703 E=     -406.2901046430 steps=  414 RMS= 0.98074E-03 Markov E=    -410.5177048     t=   646571.3
Qu     158704 E=     -406.2900905504 steps=  353 RMS= 0.98726E-03 Markov E=    -410.5177048     t=   646572.3
Qu     158705 E=     -406.2900988482 steps=  709 RMS= 0.87080E-03 Markov E=    -410.5177048     t=   646574.7
Qu     158706 E=     -406.2901037310 steps=  431 RMS= 0.94492E-03 Markov E=    -410.5177048     t=   646575.9
Qu     158707 E=     -410.5176984202 steps=  383 RMS= 0.93806E-03 Markov E=    -410.5177048     t=   646577.0
Qu     158708 E=     -405.6971608525 steps=  632 RMS= 0.89527E-03 Markov E=    -410.5176984     t=   646579.0
Qu     158709 E=     -405.5268143251 steps=  463 RMS= 0.93571E-03 Markov E=    -410.5176984     t=   646580.4
Qu     158710 E=     -410.5177048569 steps=  308 RMS= 0.85551E-03 Markov E=    -410.5176984     t=   646581.1
Qu     158711 E=     -391.5612337877 steps=  712 RMS= 0.81031E-03 Markov E=    -410.5177049     t=   646583.6
Qu     158712 E=     -410.5176896168 steps=  355 RMS= 0.86653E-03 Markov E=    -410.5177049     t=   646584.5
Qu     158713 E=     -404.3371013707 steps=  527 RMS= 0.92564E-03 Markov E=    -410.5176896     t=   646586.1
Qu     158714 E=     -387.7063686869 steps=  911 RMS= 0.80148E-03 Markov E=    -410.5176896     t=   646589.4
Qu     158715 E=     -400.8120017342 steps=  852 RMS= 0.77138E-03 Markov E=    -410.5176896     t=   646592.5
Qu     158716 E=     -410.5176690561 steps=  392 RMS= 0.96675E-03 Markov E=    -410.5176896     t=   646593.6
Qu     158717 E=     -386.3711805911 steps=  668 RMS= 0.91694E-03 Markov E=    -410.5176691     t=   646595.8
Qu     158718 E=     -406.2901070933 steps=  600 RMS= 0.94268E-03 Markov E=    -410.5176691     t=   646597.8
WARNING - Quench  158719  did not converge
Qu     158719 E=   919927.0629211838 steps=10000 RMS= 0.11322     Markov E=    -410.5176691     t=   646642.3
Qu     158720 E=     -410.5176912042 steps=  371 RMS= 0.80743E-03 Markov E=    -410.5176691     t=   646643.3
Qu     158721 E=     -383.9468240009 steps=  796 RMS= 0.91647E-03 Markov E=    -410.5176912     t=   646646.1
Qu     158722 E=     -410.3771504667 steps=  511 RMS= 0.98515E-03 Markov E=    -410.5176912     t=   646647.7
Qu     158723 E=     -410.5176971696 steps=  396 RMS= 0.92521E-03 Markov E=    -410.3771505     t=   646648.7
Qu     158724 E=     -396.2311191028 steps=  723 RMS= 0.93429E-03 Markov E=    -410.5176972     t=   646651.2
Qu     158725 E=     -399.5339983879 steps=  366 RMS= 0.78210E-03 Markov E=    -410.5176972     t=   646652.2
WARNING - Quench  158726  did not converge
Qu     158726 E=   919930.3853281833 steps=10000 RMS=  4.6728     Markov E=    -410.5176972     t=   646697.5
Qu     158727 E=     -401.2347256083 steps=  676 RMS= 0.69615E-03 Markov E=    -410.5176972     t=   646699.7
Qu     158728 E=     -410.5176576877 steps=  377 RMS= 0.87442E-03 Markov E=    -410.5176972     t=   646700.7
Qu     158729 E=     -399.4574582318 steps=  418 RMS= 0.91226E-03 Markov E=    -410.5176577     t=   646701.9
Qu     158730 E=     -406.2900982370 steps=  401 RMS= 0.95337E-03 Markov E=    -410.5176577     t=   646703.0
Qu     158731 E=     -410.5176651366 steps=  250 RMS= 0.97184E-03 Markov E=    -410.5176577     t=   646703.6
Qu     158732 E=     -392.9907746281 steps=  648 RMS= 0.91833E-03 Markov E=    -410.5176651     t=   646705.8
Qu     158733 E=     -401.9910528022 steps=  368 RMS= 0.75893E-03 Markov E=    -410.5176651     t=   646706.8
Qu     158734 E=     -410.5177439279 steps=  491 RMS= 0.93777E-03 Markov E=    -410.5176651     t=   646708.3
Qu     158735 E=     -410.5176836694 steps=  370 RMS= 0.93131E-03 Markov E=    -410.5177439     t=   646709.3
Qu     158736 E=     -410.5176907045 steps=  334 RMS= 0.81717E-03 Markov E=    -410.5176837     t=   646710.1
Qu     158737 E=     -410.5177062277 steps=  301 RMS= 0.93489E-03 Markov E=    -410.5176907     t=   646710.9
Qu     158738 E=     -403.3923305034 steps=  416 RMS= 0.96842E-03 Markov E=    -410.5177062     t=   646712.1
Qu     158739 E=     -406.1693740912 steps=  399 RMS= 0.96902E-03 Markov E=    -410.5177062     t=   646713.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158740  did not converge
Qu     158740 E=     -391.6792131538 steps=  994 RMS= 0.25767E-02 Markov E=    -410.5177062     t=   646716.9
Qu     158741 E=     -406.2900594290 steps=  401 RMS= 0.96850E-03 Markov E=    -410.5177062     t=   646718.0
Qu     158742 E=     -395.4088252585 steps=  519 RMS= 0.84368E-03 Markov E=    -410.5177062     t=   646719.6
Qu     158743 E=     -396.9135626219 steps=  496 RMS= 0.88143E-03 Markov E=    -410.5177062     t=   646721.1
Qu     158744 E=     -406.2900731713 steps=  452 RMS= 0.89725E-03 Markov E=    -410.5177062     t=   646722.4
Qu     158745 E=     -410.5177178046 steps=  536 RMS= 0.94671E-03 Markov E=    -410.5177062     t=   646724.1
Qu     158746 E=     -410.6302509200 steps=  613 RMS= 0.91591E-03 Markov E=    -410.5177178     t=   646726.1
Qu     158747 E=     -399.5339806177 steps=  427 RMS= 0.94430E-03 Markov E=    -410.6302509     t=   646727.3
Qu     158748 E=     -410.5176709305 steps=  662 RMS= 0.96983E-03 Markov E=    -410.6302509     t=   646729.5
Qu     158749 E=     -393.9879566179 steps=  577 RMS= 0.97964E-03 Markov E=    -410.5176709     t=   646731.4
Qu     158750 E=     -406.7525279709 steps=  428 RMS= 0.98493E-03 Markov E=    -410.5176709     t=   646732.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158751  did not converge
Qu     158751 E=   418581.8491566087 steps= 6481 RMS= 0.18866E-01 Markov E=    -410.5176709     t=   646761.8
Qu     158752 E=     -410.5177095666 steps=  427 RMS= 0.91241E-03 Markov E=    -410.5176709     t=   646763.0
Qu     158753 E=     -396.1450142580 steps=  493 RMS= 0.87682E-03 Markov E=    -410.5177096     t=   646764.5
Qu     158754 E=     -392.4774880680 steps=  541 RMS= 0.58996E-03 Markov E=    -410.5177096     t=   646766.2
Qu     158755 E=     -406.2901262529 steps=  462 RMS= 0.86338E-03 Markov E=    -410.5177096     t=   646767.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158756  did not converge
Qu     158756 E=   609771.9229071686 steps= 5510 RMS= 0.11009E-01 Markov E=    -410.5177096     t=   646792.3
Qu     158757 E=     -390.3101040760 steps=  588 RMS= 0.94052E-03 Markov E=    -410.5177096     t=   646794.2
Qu     158758 E=     -406.2900926911 steps=  440 RMS= 0.93547E-03 Markov E=    -410.5177096     t=   646795.5
Qu     158759 E=     -410.5177034964 steps=  358 RMS= 0.81977E-03 Markov E=    -410.5177096     t=   646796.4
Qu     158760 E=     -410.5176983297 steps=  414 RMS= 0.89418E-03 Markov E=    -410.5177035     t=   646797.6
Qu     158761 E=     -398.6234675501 steps=  432 RMS= 0.79368E-03 Markov E=    -410.5176983     t=   646798.8
Qu     158762 E=     -409.1194094069 steps=  379 RMS= 0.92344E-03 Markov E=    -410.5176983     t=   646799.9
Qu     158763 E=     -406.2900886641 steps=  423 RMS= 0.98017E-03 Markov E=    -410.5176983     t=   646801.0
Qu     158764 E=     -379.8238689905 steps=  748 RMS= 0.86417E-03 Markov E=    -410.5176983     t=   646803.6
Qu     158765 E=     -410.5566478264 steps=  964 RMS= 0.79337E-03 Markov E=    -410.5176983     t=   646807.1
Qu     158766 E=     -410.5176991620 steps=  352 RMS= 0.98071E-03 Markov E=    -410.5566478     t=   646808.0
Qu     158767 E=     -391.2991674323 steps=  779 RMS= 0.82439E-03 Markov E=    -410.5176992     t=   646810.7
Qu     158768 E=     -406.2900138082 steps=  390 RMS= 0.99841E-03 Markov E=    -410.5176992     t=   646811.8
Qu     158769 E=     -394.9046948014 steps=  528 RMS= 0.91040E-03 Markov E=    -410.5176992     t=   646813.4
Qu     158770 E=     -379.8250367305 steps=  744 RMS= 0.96563E-03 Markov E=    -410.5176992     t=   646816.0
Qu     158771 E=     -395.5979061067 steps=  413 RMS= 0.84312E-03 Markov E=    -410.5176992     t=   646817.2
Qu     158772 E=     -410.5176906584 steps=  358 RMS= 0.88745E-03 Markov E=    -410.5176992     t=   646818.1
Qu     158773 E=     -410.5177100870 steps=  396 RMS= 0.80343E-03 Markov E=    -410.5176907     t=   646819.2
Qu     158774 E=     -406.2900632819 steps=  608 RMS= 0.99348E-03 Markov E=    -410.5177101     t=   646821.2
Qu     158775 E=     -383.0280077814 steps=  695 RMS= 0.80053E-03 Markov E=    -410.5177101     t=   646823.5
Qu     158776 E=     -394.6008156979 steps=  815 RMS= 0.96393E-03 Markov E=    -410.5177101     t=   646826.4
Qu     158777 E=     -398.7714080875 steps=  871 RMS= 0.77693E-03 Markov E=    -410.5177101     t=   646829.5
Qu     158778 E=     -383.6739855533 steps=  691 RMS= 0.87773E-03 Markov E=    -410.5177101     t=   646831.9
Qu     158779 E=     -401.2439787857 steps=  672 RMS= 0.78556E-03 Markov E=    -410.5177101     t=   646834.1
Qu     158780 E=     -410.5176871288 steps=  459 RMS= 0.91997E-03 Markov E=    -410.5177101     t=   646835.5
Qu     158781 E=     -399.5339994896 steps=  401 RMS= 0.84143E-03 Markov E=    -410.5176871     t=   646836.6
Qu     158782 E=     -394.3724279212 steps=  430 RMS= 0.77507E-03 Markov E=    -410.5176871     t=   646837.8
Qu     158783 E=     -391.3231962179 steps=  564 RMS= 0.98922E-03 Markov E=    -410.5176871     t=   646839.6
Qu     158784 E=     -401.2439833198 steps=  399 RMS= 0.99237E-03 Markov E=    -410.5176871     t=   646840.7
Qu     158785 E=     -410.5176831381 steps=  333 RMS= 0.98886E-03 Markov E=    -410.5176871     t=   646841.6
Qu     158786 E=     -410.5176779999 steps=  343 RMS= 0.87155E-03 Markov E=    -410.5176831     t=   646842.5
Qu     158787 E=     -390.6066601542 steps=  741 RMS= 0.90939E-03 Markov E=    -410.5176780     t=   646845.1
Qu     158788 E=     -410.5177193203 steps= 1001 RMS= 0.64272E-03 Markov E=    -410.5176780     t=   646848.8
Qu     158789 E=     -410.5176799179 steps=  483 RMS= 0.75361E-03 Markov E=    -410.5177193     t=   646850.2
Qu     158790 E=     -406.2900672458 steps=  394 RMS= 0.91074E-03 Markov E=    -410.5176799     t=   646851.3
Qu     158791 E=     -410.5176850325 steps=  359 RMS= 0.79899E-03 Markov E=    -410.5176799     t=   646852.3
Qu     158792 E=     -399.5339875749 steps=  362 RMS= 0.92964E-03 Markov E=    -410.5176850     t=   646853.3
Qu     158793 E=     -410.5177094467 steps=  314 RMS= 0.89007E-03 Markov E=    -410.5176850     t=   646854.1
Qu     158794 E=     -410.5176978991 steps=  363 RMS= 0.84862E-03 Markov E=    -410.5177094     t=   646855.0
Qu     158795 E=     -410.5176929044 steps=  435 RMS= 0.95797E-03 Markov E=    -410.5176979     t=   646856.2
Qu     158796 E=     -394.7989303314 steps=  746 RMS= 0.99125E-03 Markov E=    -410.5176929     t=   646858.9
Qu     158797 E=     -403.3902385565 steps=  468 RMS= 0.93007E-03 Markov E=    -410.5176929     t=   646860.2
Qu     158798 E=     -398.0444477152 steps=  473 RMS= 0.98576E-03 Markov E=    -410.5176929     t=   646861.6
Qu     158799 E=     1173.3389509875 steps=  553 RMS= 0.86277E-03 Markov E=    -410.5176929     t=   646863.4
Qu     158800 E=     -406.2900661917 steps=  471 RMS= 0.75811E-03 Markov E=    -410.5176929     t=   646864.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     158801 E=     -405.7117707822 steps=  388 RMS= 0.83478E-03 Markov E=    -410.5176929     t=   646866.0
Qu     158802 E=     -390.9254483046 steps=  565 RMS= 0.97370E-03 Markov E=    -410.5176929     t=   646867.8
Qu     158803 E=     -410.5176889062 steps=  464 RMS= 0.89583E-03 Markov E=    -410.5176929     t=   646869.1
Qu     158804 E=     -406.2913595197 steps=  668 RMS= 0.97935E-03 Markov E=    -410.5176889     t=   646871.4
Qu     158805 E=     -410.5176957820 steps=  406 RMS= 0.98107E-03 Markov E=    -410.5176889     t=   646872.5
WARNING - Quench  158806  did not converge
Qu     158806 E=  1454341.2992116150 steps=10000 RMS=  1.1363     Markov E=    -410.5176958     t=   646917.8
Qu     158807 E=     -406.2901068747 steps=  537 RMS= 0.98438E-03 Markov E=    -410.5176958     t=   646919.4
Qu     158808 E=     -400.1416828837 steps=  715 RMS= 0.91472E-03 Markov E=    -410.5176958     t=   646921.9
Qu     158809 E=     -400.1415548408 steps= 1152 RMS= 0.91080E-03 Markov E=    -410.5176958     t=   646926.1
Qu     158810 E=     -400.1415341835 steps=  585 RMS= 0.67646E-03 Markov E=    -410.5176958     t=   646928.0
Qu     158811 E=     -392.5433568721 steps=  744 RMS= 0.97829E-03 Markov E=    -410.5176958     t=   646930.6
Qu     158812 E=     -410.5177027674 steps=  441 RMS= 0.97338E-03 Markov E=    -410.5176958     t=   646931.8
Qu     158813 E=     -394.5011286439 steps=  595 RMS= 0.99212E-03 Markov E=    -410.5177028     t=   646933.8
Qu     158814 E=     -410.5176820591 steps=  312 RMS= 0.94617E-03 Markov E=    -410.5177028     t=   646934.6
Qu     158815 E=     -400.6361560870 steps=  881 RMS= 0.97908E-03 Markov E=    -410.5176821     t=   646937.7
Qu     158816 E=     -410.5177031803 steps=  375 RMS= 0.89125E-03 Markov E=    -410.5176821     t=   646938.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158817  did not converge
Qu     158817 E=   401905.6320034002 steps= 7459 RMS= 0.21683E-02 Markov E=    -410.5177032     t=   646972.8
Qu     158818 E=     -410.5176839057 steps=  343 RMS= 0.87186E-03 Markov E=    -410.5177032     t=   646973.7
Qu     158819 E=     -391.8333052138 steps=  679 RMS= 0.79553E-03 Markov E=    -410.5176839     t=   646975.9
Qu     158820 E=     -406.2901403236 steps=  413 RMS= 0.92039E-03 Markov E=    -410.5176839     t=   646977.1
Qu     158821 E=     -406.2900865540 steps=  410 RMS= 0.99772E-03 Markov E=    -410.5176839     t=   646978.2
Qu     158822 E=     -399.5339544240 steps=  363 RMS= 0.96440E-03 Markov E=    -410.5176839     t=   646979.2
Qu     158823 E=     -384.5958111548 steps= 1065 RMS= 0.80798E-03 Markov E=    -410.5176839     t=   646983.1
Qu     158824 E=     -391.8037688329 steps=  415 RMS= 0.87718E-03 Markov E=    -410.5176839     t=   646984.3
Qu     158825 E=     -410.5176775701 steps=  343 RMS= 0.93737E-03 Markov E=    -410.5176839     t=   646985.2
Qu     158826 E=     -410.5177034533 steps=  374 RMS= 0.93767E-03 Markov E=    -410.5176776     t=   646986.2
Qu     158827 E=     -398.8760160438 steps=  487 RMS= 0.78377E-03 Markov E=    -410.5177035     t=   646987.6
Qu     158828 E=     -410.5176965267 steps=  369 RMS= 0.79785E-03 Markov E=    -410.5177035     t=   646988.6
Qu     158829 E=     -378.9894961600 steps=  525 RMS= 0.97991E-03 Markov E=    -410.5176965     t=   646990.3
Qu     158830 E=     -391.5270731854 steps=  780 RMS= 0.94870E-03 Markov E=    -410.5176965     t=   646992.9
Qu     158831 E=     -393.7865104778 steps=  659 RMS= 0.99120E-03 Markov E=    -410.5176965     t=   646995.2
Qu     158832 E=     -410.5177103029 steps=  468 RMS= 0.97032E-03 Markov E=    -410.5176965     t=   646996.5
Qu     158833 E=     -410.5177048697 steps=  432 RMS= 0.85326E-03 Markov E=    -410.5177103     t=   646997.8
Qu     158834 E=     -410.5176956572 steps=  310 RMS= 0.93172E-03 Markov E=    -410.5177049     t=   646998.6
Qu     158835 E=     -409.1493598480 steps=  805 RMS= 0.50239E-03 Markov E=    -410.5176957     t=   647001.4
Qu     158836 E=     -406.3896248007 steps=  601 RMS= 0.97706E-03 Markov E=    -410.5176957     t=   647003.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158837  did not converge
Qu     158837 E=   557877.4115536046 steps= 6033 RMS= 0.46563E-02 Markov E=    -410.5176957     t=   647030.4
Qu     158838 E=     -406.2901124676 steps=  431 RMS= 0.87611E-03 Markov E=    -410.5176957     t=   647031.6
Qu     158839 E=     -406.2900957110 steps=  463 RMS= 0.70487E-03 Markov E=    -410.5176957     t=   647032.9
Qu     158840 E=     -390.0560358759 steps=  789 RMS= 0.93067E-03 Markov E=    -410.5176957     t=   647035.8
Qu     158841 E=     -406.2901039860 steps=  395 RMS= 0.81191E-03 Markov E=    -410.5176957     t=   647036.8
Qu     158842 E=     -406.2900995351 steps=  437 RMS= 0.90528E-03 Markov E=    -406.2901040     t=   647038.1
Qu     158843 E=     -409.1493081320 steps=  889 RMS= 0.81761E-03 Markov E=    -406.2900995     t=   647041.3
Qu     158844 E=     -405.2868407131 steps=  442 RMS= 0.60501E-03 Markov E=    -409.1493081     t=   647042.6
Qu     158845 E=     -391.7373357167 steps=  631 RMS= 0.88681E-03 Markov E=    -409.1493081     t=   647044.6
Qu     158846 E=     -409.1492966414 steps=  863 RMS= 0.96450E-03 Markov E=    -409.1493081     t=   647047.8
Qu     158847 E=     -394.8529622910 steps=  498 RMS= 0.86604E-03 Markov E=    -409.1492966     t=   647049.3
Qu     158848 E=     -395.3285710522 steps=  612 RMS= 0.82892E-03 Markov E=    -409.1492966     t=   647051.2
Qu     158849 E=     -409.1486457106 steps=  948 RMS= 0.70407E-03 Markov E=    -409.1492966     t=   647054.6
Qu     158850 E=     -397.6103657669 steps=  361 RMS= 0.84177E-03 Markov E=    -409.1486457     t=   647055.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     158851 E=     -409.1493113772 steps=  418 RMS= 0.85755E-03 Markov E=    -409.1486457     t=   647056.8
Qu     158852 E=     -388.5255155127 steps=  521 RMS= 0.89951E-03 Markov E=    -409.1493114     t=   647058.3
Qu     158853 E=     -399.5118356021 steps=  404 RMS= 0.99289E-03 Markov E=    -409.1493114     t=   647059.5
Qu     158854 E=     -393.9189579725 steps=  946 RMS= 0.90085E-03 Markov E=    -409.1493114     t=   647062.8
Qu     158855 E=     -405.4162193465 steps=  568 RMS= 0.95969E-03 Markov E=    -409.1493114     t=   647064.5
Qu     158856 E=     -399.9057910231 steps=  630 RMS= 0.80083E-03 Markov E=    -409.1493114     t=   647066.7
Qu     158857 E=     -381.6785849160 steps=  730 RMS= 0.97494E-03 Markov E=    -409.1493114     t=   647069.1
Qu     158858 E=     -409.1492613976 steps=  409 RMS= 0.94775E-03 Markov E=    -409.1493114     t=   647070.3
Qu     158859 E=     -409.1492876098 steps=  437 RMS= 0.92854E-03 Markov E=    -409.1492614     t=   647071.5
Qu     158860 E=     -400.3072316923 steps=  646 RMS= 0.65196E-03 Markov E=    -409.1492876     t=   647073.7
Qu     158861 E=     -399.3067353730 steps=  451 RMS= 0.90573E-03 Markov E=    -409.1492876     t=   647075.0
Qu     158862 E=     -409.1494033667 steps=  413 RMS= 0.93851E-03 Markov E=    -409.1492876     t=   647076.1
Qu     158863 E=     -391.4599858444 steps=  526 RMS= 0.75481E-03 Markov E=    -409.1494034     t=   647077.8
Qu     158864 E=     -405.4909345280 steps=  368 RMS= 0.90909E-03 Markov E=    -409.1494034     t=   647078.8
Qu     158865 E=     -409.1493540149 steps=  801 RMS= 0.82438E-03 Markov E=    -409.1494034     t=   647081.6
Qu     158866 E=     -409.1492862682 steps=  325 RMS= 0.97036E-03 Markov E=    -409.1493540     t=   647082.4
Qu     158867 E=     -397.6104149763 steps=  811 RMS= 0.60845E-03 Markov E=    -409.1492863     t=   647085.2
Qu     158868 E=     -392.0992244946 steps=  815 RMS= 0.98886E-03 Markov E=    -409.1492863     t=   647088.1
Qu     158869 E=     -405.4913828123 steps=  721 RMS= 0.66521E-03 Markov E=    -409.1492863     t=   647090.6
Qu     158870 E=     -409.1493163959 steps=  778 RMS= 0.92567E-03 Markov E=    -409.1492863     t=   647093.3
Qu     158871 E=     -394.7131739631 steps=  718 RMS= 0.98141E-03 Markov E=    -409.1493164     t=   647095.7
Qu     158872 E=     -402.6263269798 steps=  856 RMS= 0.65236E-03 Markov E=    -409.1493164     t=   647098.8
Qu     158873 E=     -397.3547035777 steps=  510 RMS= 0.89964E-03 Markov E=    -409.1493164     t=   647100.4
Qu     158874 E=     -388.6279670053 steps=  722 RMS= 0.90213E-03 Markov E=    -409.1493164     t=   647102.8
Qu     158875 E=     -388.5666477067 steps=  592 RMS= 0.86334E-03 Markov E=    -409.1493164     t=   647104.7
Qu     158876 E=     -409.1492963677 steps=  380 RMS= 0.97871E-03 Markov E=    -409.1493164     t=   647105.7
Qu     158877 E=     -398.5894792782 steps=  441 RMS= 0.81487E-03 Markov E=    -409.1492964     t=   647107.0
Qu     158878 E=     -395.3942766385 steps=  477 RMS= 0.93184E-03 Markov E=    -409.1492964     t=   647108.4
Qu     158879 E=     -382.9021585936 steps=  648 RMS= 0.93405E-03 Markov E=    -409.1492964     t=   647110.6
Qu     158880 E=     -409.1492770061 steps=  321 RMS= 0.91299E-03 Markov E=    -409.1492964     t=   647111.4
Qu     158881 E=     -405.4909178637 steps=  384 RMS= 0.80618E-03 Markov E=    -409.1492770     t=   647112.5
Qu     158882 E=     -409.1493278596 steps=  960 RMS= 0.84106E-03 Markov E=    -409.1492770     t=   647116.0
Qu     158883 E=     -409.1492923099 steps=  330 RMS= 0.91820E-03 Markov E=    -409.1493279     t=   647116.9
Qu     158884 E=     -409.1492815527 steps=  343 RMS= 0.73928E-03 Markov E=    -409.1492923     t=   647117.8
Qu     158885 E=     -407.8443595710 steps=  371 RMS= 0.96311E-03 Markov E=    -409.1492816     t=   647118.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158886  did not converge
Qu     158886 E=   557870.2277478359 steps= 6751 RMS= 0.55198E-01 Markov E=    -407.8443596     t=   647149.5
Qu     158887 E=     -410.5177005003 steps=  510 RMS= 0.87378E-03 Markov E=    -407.8443596     t=   647151.1
Qu     158888 E=     -410.5176880886 steps=  318 RMS= 0.84361E-03 Markov E=    -410.5177005     t=   647151.9
Qu     158889 E=     -403.0755186339 steps=  430 RMS= 0.98259E-03 Markov E=    -410.5176881     t=   647153.1
Qu     158890 E=     -389.3507608462 steps=  589 RMS= 0.88749E-03 Markov E=    -410.5176881     t=   647154.9
Qu     158891 E=     -405.6124644678 steps=  596 RMS= 0.82259E-03 Markov E=    -410.5176881     t=   647156.8
Qu     158892 E=     -399.6550727861 steps=  775 RMS= 0.93357E-03 Markov E=    -410.5176881     t=   647159.5
Qu     158893 E=     -406.2900984597 steps=  431 RMS= 0.96016E-03 Markov E=    -410.5176881     t=   647160.7
Qu     158894 E=     -409.1492904875 steps=  414 RMS= 0.92757E-03 Markov E=    -410.5176881     t=   647161.9
Qu     158895 E=     -409.1493195225 steps=  410 RMS= 0.70989E-03 Markov E=    -409.1492905     t=   647163.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158896  did not converge
Qu     158896 E=   407367.8420271754 steps= 6085 RMS= 0.62155E-02 Markov E=    -409.1493195     t=   647190.6
Qu     158897 E=     -405.4908983242 steps=  508 RMS= 0.87526E-03 Markov E=    -409.1493195     t=   647192.2
Qu     158898 E=     -409.1492873545 steps=  321 RMS= 0.99480E-03 Markov E=    -409.1493195     t=   647193.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158899  did not converge
Qu     158899 E=     -408.9544898373 steps=  990 RMS= 0.20456     Markov E=    -409.1492874     t=   647196.7
Qu     158900 E=     -391.7372111566 steps=  691 RMS= 0.78424E-03 Markov E=    -408.9544898     t=   647199.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     158901 E=     -399.3067417800 steps=  479 RMS= 0.90967E-03 Markov E=    -408.9544898     t=   647200.6
WARNING - Quench  158902  did not converge
Qu     158902 E=   550037.1338278302 steps=10000 RMS= 0.77862     Markov E=    -408.9544898     t=   647244.1
Qu     158903 E=     -407.5670085736 steps=  392 RMS= 0.79046E-03 Markov E=    -408.9544898     t=   647245.2
Qu     158904 E=     -404.5910871762 steps=  754 RMS= 0.84707E-03 Markov E=    -408.9544898     t=   647247.8
Qu     158905 E=     -400.3072456826 steps=  679 RMS= 0.52934E-03 Markov E=    -408.9544898     t=   647250.1
Qu     158906 E=     -378.9703646036 steps=  849 RMS= 0.67945E-03 Markov E=    -408.9544898     t=   647253.1
Qu     158907 E=     -403.4738279940 steps=  509 RMS= 0.79762E-03 Markov E=    -408.9544898     t=   647254.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158908  did not converge
Qu     158908 E=   557872.8322565996 steps= 4596 RMS= 0.89652E-02 Markov E=    -408.9544898     t=   647275.2
Qu     158909 E=     -388.5508261086 steps=  708 RMS= 0.82897E-03 Markov E=    -408.9544898     t=   647277.6
Qu     158910 E=     -387.5355184105 steps=  986 RMS= 0.78412E-03 Markov E=    -408.9544898     t=   647281.2
Qu     158911 E=     -409.1492751561 steps=  456 RMS= 0.98198E-03 Markov E=    -408.9544898     t=   647282.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  158912  did not converge
Qu     158912 E=     -409.1121837555 steps=  986 RMS= 0.49579E-01 Markov E=    -409.1492752     t=   647286.9
Qu     158913 E=     -405.4908824175 steps=  608 RMS= 0.98287E-03 Markov E=    -409.1121838     t=   647289.2
Qu     158914 E=     -398.8093650577 steps=  908 RMS= 0.70591E-03 Markov E=    -409.1121838     t=   647293.2
Qu     158915 E=     -405.4909258343 steps=  595 RMS= 0.80264E-03 Markov E=    -409.1121838     t=   647295.5
Qu     158916 E=     -401.6282003163 steps=  950 RMS= 0.95297E-03 Markov E=    -409.1121838     t=   647299.7
Qu     158917 E=     -405.2867602582 steps= 1135 RMS= 0.95057E-03 Markov E=    -409.1121838     t=   647304.7
Qu     158918 E=     -386.2557577071 steps=  341 RMS= 0.99346E-03 Markov E=    -405.2867603     t=   647305.6
Qu     158919 E=     -399.8490123619 steps=  447 RMS= 0.98506E-03 Markov E=    -405.2867603     t=   647307.1
Qu     158920 E=     -409.1492672772 steps=  619 RMS= 0.96360E-03 Markov E=    -405.2867603     t=   647309.5
Qu     158921 E=     -387.8497117121 steps=  875 RMS= 0.98853E-03 Markov E=    -409.1492673     t=   647313.2
Qu     158922 E=     -385.8987831851 steps=  744 RMS= 0.91496E-03 Markov E=    -409.1492673     t=   647316.2
Qu     158923 E=     -389.4799130287 steps=  694 RMS= 0.79528E-03 Markov E=    -409.1492673     t=   647319.0
Qu     158924 E=     -406.5990003382 steps=  413 RMS= 0.94519E-03 Markov E=    -409.1492673     t=   647320.3
Qu     158925 E=     -370.7746216369 steps=  844 RMS= 0.84697E-03 Markov E=    -409.1492673     t=   647323.7
Qu     158926 E=     -407.9002345748 steps=  536 RMS= 0.98853E-03 Markov E=    -409.1492673     t=   647325.6
Qu     158927 E=     -405.4909369370 steps=  748 RMS= 0.83604E-03 Markov E=    -409.1492673     t=   647328.7
WARNING - Quench  158928  did not converge
Qu     158928 E=   418583.5447263304 steps=10000 RMS= 0.99083E-01 Markov E=    -409.1492673     t=   647384.1
Qu     158929 E=     -379.9346772331 steps=  655 RMS= 0.99985E-03 Markov E=    -409.1492673     t=   647386.7
Qu     158930 E=     -400.3071897731 steps=  706 RMS= 0.95351E-03 Markov E=    -409.1492673     t=   647389.6
Qu     158931 E=     -396.1803243552 steps=  406 RMS= 0.99499E-03 Markov E=    -409.1492673     t=   647390.8
Qu     158932 E=     -405.4908874935 steps=  368 RMS= 0.95954E-03 Markov E=    -409.1492673     t=   647391.9
Qu     158933 E=     -392.3765852864 steps=  725 RMS= 0.71015E-03 Markov E=    -409.1492673     t=   647394.9
Qu     158934 E=     -396.3914686995 steps=  766 RMS= 0.96325E-03 Markov E=    -409.1492673     t=   647398.0
Qu     158935 E=     -390.1852414727 steps=  876 RMS= 0.88128E-03 Markov E=    -409.1492673     t=   647401.8
Qu     158936 E=     -405.4909246656 steps=  434 RMS= 0.93601E-03 Markov E=    -409.1492673     t=   647403.2
Qu     158937 E=     -400.0464188618 steps=  592 RMS= 0.87506E-03 Markov E=    -409.1492673     t=   647405.4
Qu     158938 E=     -388.6603126492 steps=  886 RMS= 0.79432E-03 Markov E=    -409.1492673     t=   647409.2
Qu     158939 E=     -409.1492709299 steps=  381 RMS= 0.93836E-03 Markov E=    -409.1492673     t=   647410.4
Qu     158940 E=     -409.1492989887 steps=  380 RMS= 0.92851E-03 Markov E=    -409.1492709     t=   647411.5
Qu     158941 E=     -405.2865931097 steps=  814 RMS= 0.89614E-03 Markov E=    -409.1492990     t=   647415.0
Qu     158942 E=     -397.6103440530 steps=  370 RMS= 0.72174E-03 Markov E=    -409.1492990     t=   647416.0
Qu     158943 E=     -405.4909051822 steps=  409 RMS= 0.97670E-03 Markov E=    -409.1492990     t=   647417.3
Qu     158944 E=     -409.1493141511 steps=  393 RMS= 0.61986E-03 Markov E=    -409.1492990     t=   647418.6
Qu     158945 E=     -397.6103448559 steps=  388 RMS= 0.97420E-03 Markov E=    -409.1493142     t=   647419.7
Qu     158946 E=     -409.1492841708 steps=  424 RMS= 0.95297E-03 Markov E=    -409.1493142     t=   647421.1
Qu     158947 E=     -405.4909307612 steps=  609 RMS= 0.81547E-03 Markov E=    -409.1492842     t=   647423.4
Qu     158948 E=     -395.9561496863 steps=  637 RMS= 0.74419E-03 Markov E=    -409.1492842     t=   647425.9
Qu     158949 E=     -409.1492626878 steps=  814 RMS= 0.97611E-03 Markov E=    -409.1492842     t=   647429.4
Qu     158950 E=     -386.9138201012 steps= 1083 RMS= 0.91246E-03 Markov E=    -409.1492627     t=   647434.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     158951 E=     -393.7855180226 steps=  508 RMS= 0.85783E-03 Markov E=    -409.1492627     t=   647436.0
Qu     158952 E=     -390.5254364096 steps=  836 RMS= 0.95824E-03 Markov E=    -409.1492627     t=   647439.5
Qu     158953 E=     -394.6680936413 steps=  797 RMS= 0.91666E-03 Markov E=    -409.1492627     t=   647442.8
Qu     158954 E=     -399.5339777754 steps=  406 RMS= 0.93578E-03 Markov E=    -409.1492627     t=   647444.0
Qu     158955 E=     -397.7767697127 steps=  634 RMS= 0.96181E-03 Markov E=    -409.1492627     t=   647446.5
Qu     158956 E=     -386.9603728516 steps=  573 RMS= 0.90848E-03 Markov E=    -409.1492627     t=   647448.6
Qu     158957 E=     -405.4909259769 steps=  556 RMS= 0.87469E-03 Markov E=    -409.1492627     t=   647450.7
Qu     158958 E=     -405.4909075004 steps=  453 RMS= 0.80225E-03 Markov E=    -409.1492627     t=   647452.2
Qu     158959 E=     -386.0587403086 steps=  543 RMS= 0.96378E-03 Markov E=    -409.1492627     t=   647454.1
Qu     158960 E=     -405.4908779552 steps=  379 RMS= 0.81723E-03 Markov E=    -409.1492627     t=   647455.3
Qu     158961 E=     -391.7047998586 steps=  768 RMS= 0.73907E-03 Markov E=    -405.4908780     t=   647458.4
Qu     158962 E=     -401.0918795532 steps=  369 RMS= 0.90722E-03 Markov E=    -405.4908780     t=   647459.5
Qu     158963 E=     -396.1050428385 steps=  589 RMS= 0.91140E-03 Markov E=    -405.4908780     t=   647461.7
Qu     158964 E=     -405.4908901815 steps=  415 RMS= 0.95775E-03 Markov E=    -405.4908780     t=   647463.1
Qu     158965 E=     -401.9180954575 steps=  539 RMS= 0.97556E-03 Markov E=    -405.4908902     t=   647465.0
Qu     158966 E=     -381.2331343776 steps=  780 RMS= 0.78469E-03 Markov E=    -405.4908902     t=   647468.2
Qu     158967 E=     -411.3729860810 steps=  591 RMS= 0.84863E-03 Markov E=    -405.4908902     t=   647470.5
Qu     158968 E=     -394.7659907117 steps=  712 RMS= 0.99452E-03 Markov E=    -411.3729861     t=   647473.3
Qu     158969 E=     -411.3729732202 steps=  365 RMS= 0.97614E-03 Markov E=    -411.3729861     t=   647474.4
Qu     158970 E=     -392.5317347852 steps=  617 RMS= 0.94375E-03 Markov E=    -411.3729732     t=   647476.7
Qu     158971 E=     -394.0742848333 steps=  587 RMS= 0.90378E-03 Markov E=    -411.3729732     t=   647478.9
Qu     158972 E=     -406.5828711175 steps=  454 RMS= 0.95819E-03 Markov E=    -411.3729732     t=   647480.4
Qu     158973 E=     -401.4826199409 steps=  833 RMS= 0.95118E-03 Markov E=    -411.3729732     t=   647483.9
Qu     158974 E=     -406.5828843352 steps=  498 RMS= 0.93091E-03 Markov E=    -411.3729732     t=   647485.6
Qu     158975 E=     -398.9551465558 steps=  479 RMS= 0.82321E-03 Markov E=    -411.3729732     t=   647487.2
Qu     158976 E=     -399.0271989784 steps=  410 RMS= 0.83810E-03 Markov E=    -411.3729732     t=   647488.4
Qu     158977 E=     -403.9675791888 steps=  407 RMS= 0.76185E-03 Markov E=    -411.3729732     t=   647489.7
Qu     158978 E=     -402.6277002040 steps=  639 RMS= 0.85123E-03 Markov E=    -411.3729732     t=   647492.2
Qu     158979 E=     -395.8055380953 steps=  728 RMS= 0.79053E-03 Markov E=    -411.3729732     t=   647495.1
Qu     158980 E=     -411.3729612430 steps=  471 RMS= 0.91991E-03 Markov E=    -411.3729732     t=   647496.7
Qu     158981 E=     -411.3729558100 steps=  429 RMS= 0.99429E-03 Markov E=    -411.3729612     t=   647498.1
Qu     158982 E=     -406.5828216724 steps=  511 RMS= 0.83187E-03 Markov E=    -411.3729558     t=   647499.8
Qu     158983 E=     -396.3160902967 steps=  585 RMS= 0.97167E-03 Markov E=    -411.3729558     t=   647502.0
Qu     158984 E=     -406.5993748910 steps=  720 RMS= 0.84004E-03 Markov E=    -411.3729558     t=   647504.8
Qu     158985 E=     -406.5828611193 steps=  580 RMS= 0.99508E-03 Markov E=    -411.3729558     t=   647507.0
Qu     158986 E=     -401.5096003842 steps=  482 RMS= 0.94260E-03 Markov E=    -411.3729558     t=   647508.7
Qu     158987 E=     -400.9699597291 steps=  489 RMS= 0.76340E-03 Markov E=    -411.3729558     t=   647510.4
Qu     158988 E=     -387.0673030556 steps=  840 RMS= 0.79626E-03 Markov E=    -411.3729558     t=   647514.0
Qu     158989 E=     -411.3729938068 steps=  639 RMS= 0.75684E-03 Markov E=    -411.3729558     t=   647516.5
Qu     158990 E=     -406.5828639111 steps=  438 RMS= 0.92713E-03 Markov E=    -411.3729938     t=   647517.9
Qu     158991 E=     -390.7232360483 steps=  810 RMS= 0.99441E-03 Markov E=    -411.3729938     t=   647521.4
Qu     158992 E=     -390.4018150988 steps=  646 RMS= 0.94068E-03 Markov E=    -411.3729938     t=   647523.9
Qu     158993 E=     -403.9675855786 steps=  508 RMS= 0.86563E-03 Markov E=    -411.3729938     t=   647525.7
Qu     158994 E=     -392.1458508395 steps=  732 RMS= 0.64094E-03 Markov E=    -411.3729938     t=   647528.7
Qu     158995 E=     -390.0982545102 steps= 1358 RMS= 0.47652E-03 Markov E=    -411.3729938     t=   647535.1
Qu     158996 E=     -411.3729772687 steps=  404 RMS= 0.88223E-03 Markov E=    -411.3729938     t=   647536.3
Qu     158997 E=     -389.2502599958 steps=  866 RMS= 0.81936E-03 Markov E=    -411.3729773     t=   647540.0
Qu     158998 E=     -394.6152178048 steps=  593 RMS= 0.98506E-03 Markov E=    -411.3729773     t=   647542.2
Qu     158999 E=     -411.3729420650 steps=  422 RMS= 0.89904E-03 Markov E=    -411.3729773     t=   647543.6
Qu     159000 E=     -395.8065837286 steps=  731 RMS= 0.89053E-03 Markov E=    -411.3729421     t=   647546.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     159001 E=     -406.9126816266 steps=  697 RMS= 0.86430E-03 Markov E=    -411.3729421     t=   647549.3
Qu     159002 E=     -390.1488729389 steps= 1193 RMS= 0.78254E-03 Markov E=    -411.3729421     t=   647554.9
Qu     159003 E=     -393.0554980467 steps=  585 RMS= 0.71788E-03 Markov E=    -411.3729421     t=   647557.1
Qu     159004 E=     -406.5825960762 steps=  721 RMS= 0.91989E-03 Markov E=    -411.3729421     t=   647560.0
Qu     159005 E=     -406.5828773275 steps=  595 RMS= 0.68381E-03 Markov E=    -411.3729421     t=   647562.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159006  did not converge
Qu     159006 E=     -406.5884474661 steps=  990 RMS= 0.25654E-02 Markov E=    -411.3729421     t=   647566.7
Qu     159007 E=     -411.3729700674 steps=  392 RMS= 0.95324E-03 Markov E=    -411.3729421     t=   647567.9
Qu     159008 E=     -388.7668452958 steps=  634 RMS= 0.97121E-03 Markov E=    -411.3729701     t=   647570.4
Qu     159009 E=     -406.5828756939 steps=  629 RMS= 0.99980E-03 Markov E=    -411.3729701     t=   647572.8
Qu     159010 E=     -411.0271993062 steps=  546 RMS= 0.91110E-03 Markov E=    -411.3729701     t=   647574.8
Qu     159011 E=     -384.3683289345 steps=  588 RMS= 0.80755E-03 Markov E=    -411.3729701     t=   647577.0
Qu     159012 E=     -398.1089509446 steps=  628 RMS= 0.98603E-03 Markov E=    -411.3729701     t=   647579.3
Qu     159013 E=     -395.8114522880 steps=  747 RMS= 0.98088E-03 Markov E=    -411.3729701     t=   647582.3
WARNING - Quench  159014  did not converge
Qu     159014 E=  1003929.3621495120 steps=10000 RMS=  4.8441     Markov E=    -411.3729701     t=   647636.6
Qu     159015 E=     -406.5828554815 steps=  608 RMS= 0.97929E-03 Markov E=    -411.3729701     t=   647638.9
Qu     159016 E=     -411.3729626415 steps=  524 RMS= 0.75821E-03 Markov E=    -411.3729701     t=   647640.8
Qu     159017 E=     -393.6691738978 steps=  769 RMS= 0.98989E-03 Markov E=    -411.3729626     t=   647644.1
Qu     159018 E=     -395.1069025940 steps=  685 RMS= 0.60292E-03 Markov E=    -411.3729626     t=   647646.9
Qu     159019 E=     -411.3729651859 steps=  509 RMS= 0.86276E-03 Markov E=    -411.3729626     t=   647648.6
Qu     159020 E=     -398.9200712167 steps=  708 RMS= 0.87079E-03 Markov E=    -411.3729652     t=   647651.5
Qu     159021 E=     -406.5828656632 steps=  450 RMS= 0.96421E-03 Markov E=    -411.3729652     t=   647652.9
Qu     159022 E=     -411.3729622254 steps=  600 RMS= 0.99959E-03 Markov E=    -411.3729652     t=   647655.2
WARNING - Quench  159023  did not converge
Qu     159023 E=   971906.8969274744 steps=10000 RMS= 0.12630     Markov E=    -411.3729622     t=   647710.0
Qu     159024 E=     -392.4635918893 steps=  746 RMS= 0.87113E-03 Markov E=    -411.3729622     t=   647713.0
Qu     159025 E=     -378.6524716605 steps= 1019 RMS= 0.75014E-03 Markov E=    -411.3729622     t=   647717.6
Qu     159026 E=     -411.3729624774 steps=  377 RMS= 0.96108E-03 Markov E=    -411.3729622     t=   647718.8
Qu     159027 E=     -400.2937522357 steps=  447 RMS= 0.93981E-03 Markov E=    -411.3729625     t=   647720.2
Qu     159028 E=     -395.9000554098 steps=  863 RMS= 0.64591E-03 Markov E=    -411.3729625     t=   647723.9
Qu     159029 E=     -411.3729492028 steps=  335 RMS= 0.82389E-03 Markov E=    -411.3729625     t=   647724.8
Qu     159030 E=     -411.3729822417 steps=  478 RMS= 0.97518E-03 Markov E=    -411.3729492     t=   647726.4
Qu     159031 E=     -411.3729491437 steps=  306 RMS= 0.86962E-03 Markov E=    -411.3729822     t=   647727.3
Qu     159032 E=     -411.3729713497 steps=  363 RMS= 0.93836E-03 Markov E=    -411.3729491     t=   647728.3
Qu     159033 E=     -404.4767333931 steps=  764 RMS= 0.98002E-03 Markov E=    -411.3729713     t=   647731.4
Qu     159034 E=     -401.5096014512 steps=  478 RMS= 0.98632E-03 Markov E=    -411.3729713     t=   647733.0
Qu     159035 E=     -406.5828679388 steps=  515 RMS= 0.91924E-03 Markov E=    -411.3729713     t=   647734.8
Qu     159036 E=     -398.9551462691 steps=  433 RMS= 0.95723E-03 Markov E=    -411.3729713     t=   647736.2
Qu     159037 E=     -411.3729789405 steps=  929 RMS= 0.87036E-03 Markov E=    -411.3729713     t=   647740.3
Qu     159038 E=     -406.5828677758 steps=  552 RMS= 0.87680E-03 Markov E=    -411.3729789     t=   647742.3
Qu     159039 E=     -396.3160049524 steps=  923 RMS= 0.74836E-03 Markov E=    -411.3729789     t=   647746.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159040  did not converge
Qu     159040 E=   161546.3083054895 steps= 9357 RMS= 0.11665E-02 Markov E=    -411.3729789     t=   647798.2
Qu     159041 E=     -396.2150199456 steps=  793 RMS= 0.94392E-03 Markov E=    -411.3729789     t=   647801.6
Qu     159042 E=     -411.3729900318 steps=  367 RMS= 0.69344E-03 Markov E=    -411.3729789     t=   647802.7
Qu     159043 E=     -376.6982718174 steps=  754 RMS= 0.84018E-03 Markov E=    -411.3729900     t=   647805.8
Qu     159044 E=     -391.5358372047 steps=  884 RMS= 0.94394E-03 Markov E=    -411.3729900     t=   647809.6
Qu     159045 E=     -406.5821716403 steps=  626 RMS= 0.86138E-03 Markov E=    -411.3729900     t=   647812.0
Qu     159046 E=     -411.3729803760 steps=  392 RMS= 0.78403E-03 Markov E=    -411.3729900     t=   647813.2
Qu     159047 E=     -407.3925488506 steps=  504 RMS= 0.99315E-03 Markov E=    -411.3729804     t=   647814.9
Qu     159048 E=     -399.0271234663 steps=  337 RMS= 0.93889E-03 Markov E=    -411.3729804     t=   647815.9
WARNING - Quench  159049  did not converge
Qu     159049 E=  1014864.4874061980 steps=10000 RMS= 0.96119     Markov E=    -411.3729804     t=   647871.1
Qu     159050 E=     -411.3729455029 steps=  384 RMS= 0.84094E-03 Markov E=    -411.3729804     t=   647872.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     159051 E=     -403.5873019417 steps=  515 RMS= 0.70217E-03 Markov E=    -411.3729455     t=   647874.0
Qu     159052 E=     -399.0271814000 steps=  381 RMS= 0.79952E-03 Markov E=    -411.3729455     t=   647875.2
Qu     159053 E=     -400.9699469581 steps=  722 RMS= 0.62206E-03 Markov E=    -411.3729455     t=   647878.2
Qu     159054 E=     -398.9536136201 steps=  603 RMS= 0.96694E-03 Markov E=    -411.3729455     t=   647880.5
Qu     159055 E=     -411.3729548218 steps=  554 RMS= 0.81483E-03 Markov E=    -411.3729455     t=   647882.6
Qu     159056 E=     -396.5513735539 steps=  795 RMS= 0.95836E-03 Markov E=    -411.3729548     t=   647885.9
Qu     159057 E=     -406.2612417292 steps=  801 RMS= 0.88161E-03 Markov E=    -411.3729548     t=   647889.2
Qu     159058 E=     -411.3729490421 steps=  452 RMS= 0.90246E-03 Markov E=    -411.3729548     t=   647890.6
Qu     159059 E=     -406.5828767407 steps=  504 RMS= 0.94134E-03 Markov E=    -411.3729490     t=   647892.4
Qu     159060 E=     -388.1391725436 steps=  667 RMS= 0.97465E-03 Markov E=    -411.3729490     t=   647895.0
Qu     159061 E=     -392.8518545461 steps=  852 RMS= 0.75398E-03 Markov E=    -411.3729490     t=   647898.5
Qu     159062 E=     -406.5828642415 steps=  489 RMS= 0.99497E-03 Markov E=    -411.3729490     t=   647900.2
Qu     159063 E=     -411.3729807163 steps=  358 RMS= 0.98529E-03 Markov E=    -411.3729490     t=   647901.2
Qu     159064 E=     -397.5188878522 steps=  602 RMS= 0.87034E-03 Markov E=    -411.3729807     t=   647903.5
Qu     159065 E=     -406.5828765769 steps=  437 RMS= 0.95002E-03 Markov E=    -411.3729807     t=   647904.9
Qu     159066 E=     -401.4827914953 steps=  409 RMS= 0.97892E-03 Markov E=    -406.5828766     t=   647906.1
Qu     159067 E=     -396.9268641126 steps=  611 RMS= 0.79630E-03 Markov E=    -401.4827915     t=   647908.5
Qu     159068 E=     2977.4393520836 steps=  743 RMS= 0.79367E-03 Markov E=    -401.4827915     t=   647911.6
Qu     159069 E=     -401.5117620411 steps=  627 RMS= 0.89435E-03 Markov E=    -401.4827915     t=   647914.1
Qu     159070 E=     -394.1076123476 steps=  795 RMS= 0.89969E-03 Markov E=    -401.5117620     t=   647917.4
Qu     159071 E=     -401.5095911869 steps=  402 RMS= 0.97473E-03 Markov E=    -401.5117620     t=   647918.7
Qu     159072 E=     -406.5846343614 steps=  701 RMS= 0.89310E-03 Markov E=    -401.5095912     t=   647921.5
Qu     159073 E=     -411.3729806473 steps=  454 RMS= 0.93761E-03 Markov E=    -406.5846344     t=   647923.0
Qu     159074 E=     -400.7168870335 steps=  673 RMS= 0.96783E-03 Markov E=    -411.3729806     t=   647925.6
Qu     159075 E=     -373.4143978284 steps=  878 RMS= 0.89158E-03 Markov E=    -411.3729806     t=   647929.3
Qu     159076 E=     -397.8990966853 steps=  661 RMS= 0.89295E-03 Markov E=    -411.3729806     t=   647931.9
Qu     159077 E=     -398.9552896701 steps=  567 RMS= 0.99411E-03 Markov E=    -411.3729806     t=   647933.9
Qu     159078 E=     -401.4827154964 steps=  504 RMS= 0.96101E-03 Markov E=    -411.3729806     t=   647935.7
Qu     159079 E=     -398.9551546817 steps=  430 RMS= 0.97589E-03 Markov E=    -411.3729806     t=   647937.0
Qu     159080 E=     -406.5828622944 steps=  458 RMS= 0.93025E-03 Markov E=    -411.3729806     t=   647938.5
Qu     159081 E=     -390.5506291523 steps=  518 RMS= 0.97115E-03 Markov E=    -411.3729806     t=   647940.3
Qu     159082 E=     -406.5828750244 steps=  457 RMS= 0.99804E-03 Markov E=    -411.3729806     t=   647941.8
Qu     159083 E=     -402.2508048877 steps=  586 RMS= 0.93159E-03 Markov E=    -411.3729806     t=   647943.9
Qu     159084 E=     -401.5095657819 steps=  428 RMS= 0.84857E-03 Markov E=    -411.3729806     t=   647945.3
Qu     159085 E=     -402.8662825968 steps=  472 RMS= 0.95792E-03 Markov E=    -411.3729806     t=   647946.9
Qu     159086 E=     -411.3729789103 steps=  400 RMS= 0.63413E-03 Markov E=    -411.3729806     t=   647948.1
Qu     159087 E=     -411.3729763418 steps=  450 RMS= 0.98643E-03 Markov E=    -411.3729789     t=   647949.6
Qu     159088 E=     -411.3729474172 steps=  422 RMS= 0.86649E-03 Markov E=    -411.3729763     t=   647950.9
Qu     159089 E=     -391.7483312968 steps=  543 RMS= 0.87636E-03 Markov E=    -411.3729474     t=   647952.9
Qu     159090 E=     -400.7538640978 steps=  875 RMS= 0.79661E-03 Markov E=    -411.3729474     t=   647956.7
Qu     159091 E=     -411.3729623976 steps=  347 RMS= 0.88956E-03 Markov E=    -411.3729474     t=   647957.8
Qu     159092 E=     -411.3729672874 steps=  272 RMS= 0.76682E-03 Markov E=    -411.3729624     t=   647958.5
Qu     159093 E=     -406.5828352561 steps=  391 RMS= 0.93747E-03 Markov E=    -411.3729673     t=   647959.7
Qu     159094 E=     -388.8942023186 steps=  555 RMS= 0.98676E-03 Markov E=    -411.3729673     t=   647961.7
Qu     159095 E=     -411.3729807739 steps=  375 RMS= 0.94094E-03 Markov E=    -411.3729673     t=   647962.8
Qu     159096 E=     -411.3729730774 steps=  378 RMS= 0.86738E-03 Markov E=    -411.3729808     t=   647963.9
Qu     159097 E=     -406.5860618481 steps=  769 RMS= 0.94700E-03 Markov E=    -411.3729731     t=   647967.1
Qu     159098 E=     -393.0334131040 steps=  597 RMS= 0.78028E-03 Markov E=    -411.3729731     t=   647969.3
Qu     159099 E=     -411.3729648471 steps=  417 RMS= 0.85451E-03 Markov E=    -411.3729731     t=   647970.6
Qu     159100 E=     -411.3729792297 steps=  698 RMS= 0.81513E-03 Markov E=    -411.3729648     t=   647973.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     159101 E=     -411.3729319318 steps=  347 RMS= 0.92046E-03 Markov E=    -411.3729792     t=   647974.4
Qu     159102 E=     -411.3729755952 steps=  318 RMS= 0.80342E-03 Markov E=    -411.3729319     t=   647975.3
Qu     159103 E=     -411.3729763193 steps=  320 RMS= 0.84814E-03 Markov E=    -411.3729756     t=   647976.1
Qu     159104 E=     -411.3729965764 steps=  923 RMS= 0.85148E-03 Markov E=    -411.3729763     t=   647980.1
Qu     159105 E=     -372.6996416135 steps=  674 RMS= 0.98584E-03 Markov E=    -411.3729966     t=   647982.8
Qu     159106 E=     -411.0197522111 steps=  474 RMS= 0.90334E-03 Markov E=    -411.3729966     t=   647984.4
Qu     159107 E=     -411.3729788921 steps=  365 RMS= 0.96181E-03 Markov E=    -411.3729966     t=   647985.5
Qu     159108 E=     -390.7485501219 steps=  491 RMS= 0.81121E-03 Markov E=    -411.3729789     t=   647987.1
Qu     159109 E=     -398.2820692900 steps=  660 RMS= 0.68408E-03 Markov E=    -411.3729789     t=   647989.7
Qu     159110 E=     -400.7914907042 steps=  757 RMS= 0.84476E-03 Markov E=    -411.3729789     t=   647992.8
Qu     159111 E=     -411.3729573350 steps=  359 RMS= 0.97666E-03 Markov E=    -411.3729789     t=   647993.9
Qu     159112 E=     -411.3729618946 steps=  520 RMS= 0.89683E-03 Markov E=    -411.3729573     t=   647995.7
Qu     159113 E=     -411.3729625131 steps=  421 RMS= 0.97734E-03 Markov E=    -411.3729619     t=   647997.1
Qu     159114 E=     -387.4413532831 steps=  814 RMS= 0.85462E-03 Markov E=    -411.3729625     t=   648000.5
Qu     159115 E=     -387.1761037908 steps=  615 RMS= 0.97511E-03 Markov E=    -411.3729625     t=   648002.9
Qu     159116 E=     -399.1535458857 steps=  608 RMS= 0.69961E-03 Markov E=    -411.3729625     t=   648005.2
Qu     159117 E=     -389.5068685967 steps=  945 RMS= 0.71217E-03 Markov E=    -411.3729625     t=   648009.4
Qu     159118 E=     -389.4925275311 steps=  802 RMS= 0.70693E-03 Markov E=    -411.3729625     t=   648012.7
Qu     159119 E=     -400.7881179785 steps=  828 RMS= 0.67192E-03 Markov E=    -411.3729625     t=   648016.2
Qu     159120 E=     -411.3729856026 steps=  539 RMS= 0.97789E-03 Markov E=    -411.3729625     t=   648018.2
Qu     159121 E=     -406.5828731969 steps=  430 RMS= 0.95289E-03 Markov E=    -411.3729856     t=   648019.5
Qu     159122 E=     -397.9914007563 steps=  712 RMS= 0.97874E-03 Markov E=    -411.3729856     t=   648022.4
Qu     159123 E=     -386.3560373144 steps=  659 RMS= 0.94272E-03 Markov E=    -411.3729856     t=   648025.0
Qu     159124 E=     -411.3729789230 steps=  329 RMS= 0.81199E-03 Markov E=    -411.3729856     t=   648025.9
Qu     159125 E=     -411.3730352350 steps=  723 RMS= 0.76779E-03 Markov E=    -411.3729789     t=   648028.8
Qu     159126 E=     -411.3729664458 steps=  307 RMS= 0.96312E-03 Markov E=    -411.3730352     t=   648029.7
Qu     159127 E=     -395.8118067794 steps=  742 RMS= 0.76935E-03 Markov E=    -411.3729664     t=   648032.7
Qu     159128 E=     -406.5837271526 steps=  698 RMS= 0.99975E-03 Markov E=    -411.3729664     t=   648035.5
Qu     159129 E=     -411.3730861541 steps=  478 RMS= 0.96805E-03 Markov E=    -411.3729664     t=   648037.1
Qu     159130 E=     -408.2212971390 steps=  474 RMS= 0.96780E-03 Markov E=    -411.3730862     t=   648038.7
Qu     159131 E=     -377.0330204259 steps=  617 RMS= 0.96776E-03 Markov E=    -408.2212971     t=   648041.0
Qu     159132 E=     -405.1541353529 steps=  347 RMS= 0.89724E-03 Markov E=    -408.2212971     t=   648042.0
Qu     159133 E=     -399.3766759033 steps=  433 RMS= 0.91204E-03 Markov E=    -408.2212971     t=   648043.4
Qu     159134 E=     -390.1008328745 steps=  575 RMS= 0.90528E-03 Markov E=    -408.2212971     t=   648045.4
Qu     159135 E=     -378.9999802814 steps=  832 RMS= 0.86878E-03 Markov E=    -408.2212971     t=   648049.0
Qu     159136 E=     -408.2212223615 steps=  276 RMS= 0.95260E-03 Markov E=    -408.2212971     t=   648049.7
Qu     159137 E=     -408.2212703102 steps=  401 RMS= 0.90009E-03 Markov E=    -408.2212224     t=   648050.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159138  did not converge
Qu     159138 E=     -382.9902334634 steps=  991 RMS= 0.47670     Markov E=    -408.2212703     t=   648055.0
Qu     159139 E=     -408.2212709385 steps=  303 RMS= 0.99584E-03 Markov E=    -408.2212703     t=   648055.8
Qu     159140 E=     2093.5413587561 steps=  627 RMS= 0.71253E-03 Markov E=    -408.2212709     t=   648058.2
Qu     159141 E=     -403.3635468962 steps=  573 RMS= 0.78597E-03 Markov E=    -408.2212709     t=   648060.3
Qu     159142 E=     -377.1754320510 steps=  664 RMS= 0.99213E-03 Markov E=    -408.2212709     t=   648062.7
Qu     159143 E=     -408.2212489285 steps=  401 RMS= 0.82605E-03 Markov E=    -408.2212709     t=   648063.9
Qu     159144 E=     -401.1780747255 steps=  788 RMS= 0.84916E-03 Markov E=    -408.2212489     t=   648067.3
Qu     159145 E=     -403.3637621736 steps=  374 RMS= 0.80148E-03 Markov E=    -408.2212489     t=   648068.4
Qu     159146 E=     -392.6333086352 steps=  541 RMS= 0.99326E-03 Markov E=    -408.2212489     t=   648070.3
Qu     159147 E=     -397.2126592239 steps= 1030 RMS= 0.83190E-03 Markov E=    -408.2212489     t=   648074.8
Qu     159148 E=     -403.3637438015 steps=  418 RMS= 0.94586E-03 Markov E=    -408.2212489     t=   648076.1
Qu     159149 E=     -408.2212776092 steps=  539 RMS= 0.99260E-03 Markov E=    -408.2212489     t=   648078.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159150  did not converge
Qu     159150 E=  1644862.4713153020 steps= 9469 RMS= 0.51788E-01 Markov E=    -408.2212776     t=   648130.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     159151 E=     -402.5122802601 steps=  731 RMS= 0.87222E-03 Markov E=    -408.2212776     t=   648133.4
Qu     159152 E=     -388.5005288568 steps=  562 RMS= 0.96744E-03 Markov E=    -408.2212776     t=   648135.3
Qu     159153 E=     -408.2212837956 steps=  396 RMS= 0.93074E-03 Markov E=    -408.2212776     t=   648136.5
Qu     159154 E=     -403.3637756638 steps=  432 RMS= 0.89553E-03 Markov E=    -408.2212838     t=   648138.0
Qu     159155 E=     -403.3637984357 steps=  460 RMS= 0.96817E-03 Markov E=    -408.2212838     t=   648139.5
Qu     159156 E=     -390.0939123467 steps=  932 RMS= 0.91935E-03 Markov E=    -408.2212838     t=   648143.4
Qu     159157 E=     -404.4436430522 steps=  463 RMS= 0.79398E-03 Markov E=    -408.2212838     t=   648144.9
Qu     159158 E=     -403.3637845294 steps=  392 RMS= 0.90119E-03 Markov E=    -408.2212838     t=   648146.1
Qu     159159 E=     -408.0755401394 steps=  556 RMS= 0.86041E-03 Markov E=    -408.2212838     t=   648148.1
Qu     159160 E=     -402.0573785156 steps=  677 RMS= 0.87480E-03 Markov E=    -408.2212838     t=   648150.8
Qu     159161 E=     -403.3637892844 steps=  409 RMS= 0.96081E-03 Markov E=    -408.2212838     t=   648152.0
Qu     159162 E=     -406.8336683757 steps=  386 RMS= 0.84856E-03 Markov E=    -408.2212838     t=   648153.2
Qu     159163 E=     -391.3992789229 steps=  548 RMS= 0.92473E-03 Markov E=    -408.2212838     t=   648155.2
Qu     159164 E=     -408.2212874732 steps=  306 RMS= 0.84286E-03 Markov E=    -408.2212838     t=   648156.0
Qu     159165 E=     -408.2212900643 steps=  402 RMS= 0.91802E-03 Markov E=    -408.2212875     t=   648157.2
Qu     159166 E=     -395.2173297098 steps=  911 RMS= 0.88179E-03 Markov E=    -408.2212901     t=   648161.1
Qu     159167 E=     2920.4338196232 steps=  961 RMS= 0.96653E-03 Markov E=    -408.2212901     t=   648165.2
Qu     159168 E=     -403.3637256714 steps=  507 RMS= 0.86566E-03 Markov E=    -408.2212901     t=   648167.0
Qu     159169 E=     -391.3335836095 steps=  818 RMS= 0.56011E-03 Markov E=    -408.2212901     t=   648170.4
Qu     159170 E=     -396.1327025359 steps=  489 RMS= 0.87741E-03 Markov E=    -408.2212901     t=   648172.0
Qu     159171 E=     -403.3637929415 steps=  369 RMS= 0.90629E-03 Markov E=    -408.2212901     t=   648173.1
Qu     159172 E=     -403.3637811977 steps=  413 RMS= 0.81680E-03 Markov E=    -408.2212901     t=   648174.4
Qu     159173 E=     -401.4353165902 steps=  426 RMS= 0.87179E-03 Markov E=    -408.2212901     t=   648175.8
Qu     159174 E=     -391.2387035560 steps=  512 RMS= 0.82231E-03 Markov E=    -408.2212901     t=   648177.5
Qu     159175 E=     -395.9410316440 steps=  425 RMS= 0.75362E-03 Markov E=    -408.2212901     t=   648178.9
Qu     159176 E=     -403.3637710453 steps=  456 RMS= 0.97676E-03 Markov E=    -408.2212901     t=   648180.3
Qu     159177 E=     -408.2212852083 steps=  361 RMS= 0.63924E-03 Markov E=    -408.2212901     t=   648181.4
Qu     159178 E=     -397.7390177771 steps=  601 RMS= 0.67603E-03 Markov E=    -408.2212852     t=   648183.7
Qu     159179 E=     -394.7743676107 steps=  367 RMS= 0.97152E-03 Markov E=    -408.2212852     t=   648184.8
Qu     159180 E=     -403.3734345066 steps=  614 RMS= 0.91058E-03 Markov E=    -408.2212852     t=   648187.1
Qu     159181 E=     -408.2449990913 steps=  601 RMS= 0.92454E-03 Markov E=    -408.2212852     t=   648189.4
Qu     159182 E=     -386.5509107954 steps=  637 RMS= 0.85887E-03 Markov E=    -408.2449991     t=   648191.9
Qu     159183 E=     -383.8294746601 steps=  497 RMS= 0.93621E-03 Markov E=    -408.2449991     t=   648193.5
Qu     159184 E=     -407.5647222665 steps=  425 RMS= 0.77382E-03 Markov E=    -408.2449991     t=   648194.9
Qu     159185 E=     -396.9852489395 steps=  583 RMS= 0.91690E-03 Markov E=    -407.5647223     t=   648197.1
Qu     159186 E=     -407.5646993376 steps=  340 RMS= 0.91468E-03 Markov E=    -407.5647223     t=   648198.1
Qu     159187 E=     -398.6046779693 steps=  424 RMS= 0.91758E-03 Markov E=    -407.5646993     t=   648199.4
Qu     159188 E=     -388.2770182748 steps=  797 RMS= 0.86077E-03 Markov E=    -407.5646993     t=   648202.6
Qu     159189 E=     -402.3581151054 steps=  388 RMS= 0.95550E-03 Markov E=    -407.5646993     t=   648203.8
Qu     159190 E=     -389.5823890957 steps=  863 RMS= 0.96306E-03 Markov E=    -407.5646993     t=   648207.4
Qu     159191 E=     -396.4970790259 steps=  711 RMS= 0.87535E-03 Markov E=    -407.5646993     t=   648210.3
Qu     159192 E=     -382.1672876207 steps=  805 RMS= 0.80528E-03 Markov E=    -407.5646993     t=   648213.6
Qu     159193 E=     -384.6321253478 steps=  755 RMS= 0.89853E-03 Markov E=    -407.5646993     t=   648216.6
Qu     159194 E=     -406.5346389406 steps=  467 RMS= 0.97764E-03 Markov E=    -407.5646993     t=   648218.1
Qu     159195 E=     -403.8819289431 steps= 1188 RMS= 0.94985E-03 Markov E=    -407.5646993     t=   648223.6
Qu     159196 E=     -406.3175908499 steps=  532 RMS= 0.98595E-03 Markov E=    -407.5646993     t=   648225.5
Qu     159197 E=     -401.4632499237 steps=  746 RMS= 0.89227E-03 Markov E=    -407.5646993     t=   648228.4
Qu     159198 E=     -392.6016328055 steps=  589 RMS= 0.84139E-03 Markov E=    -407.5646993     t=   648230.6
Qu     159199 E=     -400.3776775236 steps=  531 RMS= 0.91003E-03 Markov E=    -407.5646993     t=   648232.5
Qu     159200 E=     -407.5646861594 steps=  346 RMS= 0.93891E-03 Markov E=    -407.5646993     t=   648233.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     159201 E=     -398.6046967604 steps=  683 RMS= 0.95440E-03 Markov E=    -407.5646862     t=   648236.2
Qu     159202 E=     -407.5647149663 steps=  356 RMS= 0.90672E-03 Markov E=    -407.5646862     t=   648237.2
Qu     159203 E=     -402.3581003508 steps=  473 RMS= 0.98955E-03 Markov E=    -407.5647150     t=   648238.8
Qu     159204 E=     -406.3177523654 steps=  538 RMS= 0.93661E-03 Markov E=    -407.5647150     t=   648240.7
Qu     159205 E=     -407.5647132622 steps=  413 RMS= 0.94755E-03 Markov E=    -407.5647150     t=   648241.9
Qu     159206 E=     -389.9166057761 steps=  642 RMS= 0.98912E-03 Markov E=    -407.5647133     t=   648244.4
Qu     159207 E=     -403.3714726044 steps=  450 RMS= 0.84469E-03 Markov E=    -407.5647133     t=   648245.9
Qu     159208 E=     -400.9892360563 steps=  556 RMS= 0.76317E-03 Markov E=    -407.5647133     t=   648247.9
Qu     159209 E=     -400.9892443510 steps=  685 RMS= 0.98630E-03 Markov E=    -400.9892361     t=   648250.7
Qu     159210 E=     -400.9892194727 steps=  519 RMS= 0.96932E-03 Markov E=    -400.9892444     t=   648252.5
Qu     159211 E=     -407.5825221297 steps=  721 RMS= 0.72438E-03 Markov E=    -400.9892195     t=   648255.3
Qu     159212 E=     -407.5646971297 steps=  372 RMS= 0.91071E-03 Markov E=    -407.5825221     t=   648256.4
Qu     159213 E=     -396.8084781854 steps=  636 RMS= 0.93583E-03 Markov E=    -407.5646971     t=   648258.8
Qu     159214 E=     -407.5647109866 steps=  380 RMS= 0.89431E-03 Markov E=    -407.5646971     t=   648260.0
Qu     159215 E=     -376.8753594381 steps=  613 RMS= 0.93673E-03 Markov E=    -407.5647110     t=   648262.2
Qu     159216 E=     -391.4742017485 steps=  552 RMS= 0.93351E-03 Markov E=    -407.5647110     t=   648264.2
Qu     159217 E=     -407.5648191630 steps=  444 RMS= 0.69123E-03 Markov E=    -407.5647110     t=   648265.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159218  did not converge
Qu     159218 E=     -403.4412975530 steps=  986 RMS= 0.77440E-01 Markov E=    -407.5648192     t=   648270.2
Qu     159219 E=     -407.5829468954 steps=  633 RMS= 0.88605E-03 Markov E=    -407.5648192     t=   648272.6
Qu     159220 E=     -402.3581422889 steps=  430 RMS= 0.97954E-03 Markov E=    -407.5829469     t=   648274.0
Qu     159221 E=     -396.9852296594 steps=  469 RMS= 0.73919E-03 Markov E=    -407.5829469     t=   648275.5
Qu     159222 E=     -391.9483426178 steps=  480 RMS= 0.83334E-03 Markov E=    -407.5829469     t=   648277.1
Qu     159223 E=     -395.9230337156 steps=  478 RMS= 0.94802E-03 Markov E=    -407.5829469     t=   648278.7
Qu     159224 E=     -407.5647453573 steps= 1095 RMS= 0.73656E-03 Markov E=    -407.5829469     t=   648283.5
Qu     159225 E=     -407.5646855264 steps=  347 RMS= 0.96245E-03 Markov E=    -407.5647454     t=   648284.5
Qu     159226 E=     -402.3581168062 steps=  487 RMS= 0.97771E-03 Markov E=    -407.5646855     t=   648286.2
Qu     159227 E=     -407.5829213561 steps=  768 RMS= 0.87637E-03 Markov E=    -407.5646855     t=   648289.3
WARNING - Quench  159228  did not converge
Qu     159228 E=  1256581.5552021970 steps=10000 RMS=  1.7537     Markov E=    -407.5829214     t=   648344.0
Qu     159229 E=     -394.0374216196 steps=  799 RMS= 0.78286E-03 Markov E=    -407.5829214     t=   648347.3
Qu     159230 E=     -395.1703490903 steps=  423 RMS= 0.79178E-03 Markov E=    -407.5829214     t=   648348.6
Qu     159231 E=     -367.9451808928 steps=  738 RMS= 0.80935E-03 Markov E=    -407.5829214     t=   648351.6
Qu     159232 E=     -403.4632238152 steps=  811 RMS= 0.92856E-03 Markov E=    -407.5829214     t=   648355.0
Qu     159233 E=     -403.4632035155 steps=  415 RMS= 0.82002E-03 Markov E=    -403.4632238     t=   648356.3
Qu     159234 E=     -391.5425820948 steps=  847 RMS= 0.75023E-03 Markov E=    -403.4632035     t=   648359.9
Qu     159235 E=     -403.4680698486 steps=  503 RMS= 0.98951E-03 Markov E=    -403.4632035     t=   648361.6
Qu     159236 E=     -396.4156450704 steps=  499 RMS= 0.72826E-03 Markov E=    -403.4680698     t=   648363.4
Qu     159237 E=     -407.5319238974 steps=  645 RMS= 0.88945E-03 Markov E=    -403.4680698     t=   648365.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159238  did not converge
Qu     159238 E=   971911.1554008402 steps= 9024 RMS= 0.41345E-01 Markov E=    -407.5319239     t=   648415.1
Qu     159239 E=     -384.6959893686 steps=  405 RMS= 0.99371E-03 Markov E=    -407.5319239     t=   648416.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159240  did not converge
Qu     159240 E=     -391.2299671098 steps=  979 RMS= 0.28413E-02 Markov E=    -407.5319239     t=   648420.8
Qu     159241 E=     -396.0309439110 steps=  572 RMS= 0.85094E-03 Markov E=    -407.5319239     t=   648422.9
Qu     159242 E=     -406.9772949715 steps=  349 RMS= 0.83322E-03 Markov E=    -407.5319239     t=   648423.9
Qu     159243 E=     -396.1211327997 steps=  688 RMS= 0.96677E-03 Markov E=    -406.9772950     t=   648426.6
Qu     159244 E=     -406.8291942014 steps=  459 RMS= 0.96441E-03 Markov E=    -406.9772950     t=   648428.1
Qu     159245 E=     -405.3472612587 steps=  359 RMS= 0.91483E-03 Markov E=    -406.8291942     t=   648429.1
Qu     159246 E=     -389.5122826668 steps=  627 RMS= 0.93044E-03 Markov E=    -405.3472613     t=   648431.5
Qu     159247 E=     -396.1761969843 steps=  432 RMS= 0.98215E-03 Markov E=    -405.3472613     t=   648432.9
Qu     159248 E=     -405.3472486070 steps=  286 RMS= 0.97455E-03 Markov E=    -405.3472613     t=   648433.6
Qu     159249 E=     -402.8496924363 steps=  584 RMS= 0.85295E-03 Markov E=    -405.3472486     t=   648435.8
Qu     159250 E=     -386.5649543186 steps=  481 RMS= 0.87711E-03 Markov E=    -405.3472486     t=   648437.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     159251 E=     -397.1232139037 steps=  432 RMS= 0.90378E-03 Markov E=    -405.3472486     t=   648438.8
Qu     159252 E=     2092.2550480000 steps=  770 RMS= 0.90232E-03 Markov E=    -405.3472486     t=   648441.9
Qu     159253 E=     -399.7856231155 steps=  350 RMS= 0.94804E-03 Markov E=    -405.3472486     t=   648442.9
Qu     159254 E=     -398.6291953014 steps=  597 RMS= 0.90897E-03 Markov E=    -405.3472486     t=   648445.2
Qu     159255 E=     -390.4922379251 steps=  678 RMS= 0.89385E-03 Markov E=    -405.3472486     t=   648447.9
Qu     159256 E=     -398.8207633220 steps=  806 RMS= 0.75051E-03 Markov E=    -405.3472486     t=   648451.2
Qu     159257 E=     -405.3472632933 steps=  437 RMS= 0.85308E-03 Markov E=    -405.3472486     t=   648452.5
Qu     159258 E=     -390.8794811722 steps=  699 RMS= 0.96574E-03 Markov E=    -405.3472633     t=   648455.3
Qu     159259 E=     -397.1231740620 steps=  724 RMS= 0.85630E-03 Markov E=    -405.3472633     t=   648458.2
Qu     159260 E=     -388.9306415935 steps=  645 RMS= 0.98543E-03 Markov E=    -405.3472633     t=   648460.5
Qu     159261 E=     -405.3472344434 steps=  305 RMS= 0.94602E-03 Markov E=    -405.3472633     t=   648461.3
Qu     159262 E=     -398.1942815856 steps=  761 RMS= 0.97266E-03 Markov E=    -405.3472344     t=   648464.4
Qu     159263 E=     -390.2597435065 steps=  754 RMS= 0.87875E-03 Markov E=    -405.3472344     t=   648467.5
Qu     159264 E=     -388.9307825686 steps=  687 RMS= 0.98971E-03 Markov E=    -405.3472344     t=   648470.1
Qu     159265 E=     -397.3315102771 steps=  437 RMS= 0.98976E-03 Markov E=    -405.3472344     t=   648471.5
Qu     159266 E=     -389.8639295193 steps=  684 RMS= 0.75231E-03 Markov E=    -405.3472344     t=   648474.2
Qu     159267 E=     -393.4984335533 steps=  635 RMS= 0.93986E-03 Markov E=    -405.3472344     t=   648476.7
Qu     159268 E=     -388.1078283430 steps=  530 RMS= 0.87449E-03 Markov E=    -405.3472344     t=   648478.5
Qu     159269 E=     -405.3472449139 steps=  280 RMS= 0.95183E-03 Markov E=    -405.3472344     t=   648479.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159270  did not converge
Qu     159270 E=   405184.1289454073 steps= 6640 RMS= 0.20716E-01 Markov E=    -405.3472449     t=   648514.7
Qu     159271 E=     -392.8562635795 steps=  744 RMS= 0.83963E-03 Markov E=    -405.3472449     t=   648517.7
Qu     159272 E=     -390.3099667281 steps=  869 RMS= 0.62013E-03 Markov E=    -405.3472449     t=   648521.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159273  did not converge
Qu     159273 E=     -391.3615969148 steps=  991 RMS= 0.26652E-01 Markov E=    -405.3472449     t=   648525.9
Qu     159274 E=     -402.5956149300 steps=  638 RMS= 0.99634E-03 Markov E=    -405.3472449     t=   648528.4
Qu     159275 E=     -386.2087886047 steps=  671 RMS= 0.94409E-03 Markov E=    -405.3472449     t=   648531.1
Qu     159276 E=     -404.3389801072 steps=  743 RMS= 0.94699E-03 Markov E=    -405.3472449     t=   648534.1
Qu     159277 E=     -391.1741383675 steps=  771 RMS= 0.75297E-03 Markov E=    -404.3389801     t=   648537.2
Qu     159278 E=     -405.3472399137 steps=  346 RMS= 0.92655E-03 Markov E=    -404.3389801     t=   648538.2
Qu     159279 E=     -388.1079297230 steps=  604 RMS= 0.93521E-03 Markov E=    -405.3472399     t=   648540.4
Qu     159280 E=     -398.5892788359 steps=  393 RMS= 0.98829E-03 Markov E=    -405.3472399     t=   648541.6
Qu     159281 E=     -398.6002734937 steps=  475 RMS= 0.99007E-03 Markov E=    -405.3472399     t=   648543.2
Qu     159282 E=     -390.2847026183 steps=  639 RMS= 0.78054E-03 Markov E=    -405.3472399     t=   648545.6
Qu     159283 E=     -398.5959680157 steps=  610 RMS= 0.92120E-03 Markov E=    -405.3472399     t=   648547.9
Qu     159284 E=     -385.8555009784 steps=  628 RMS= 0.89390E-03 Markov E=    -405.3472399     t=   648550.2
Qu     159285 E=     -405.3810990541 steps=  320 RMS= 0.89323E-03 Markov E=    -405.3472399     t=   648551.1
Qu     159286 E=     -398.4648345304 steps=  714 RMS= 0.90742E-03 Markov E=    -405.3810991     t=   648554.0
Qu     159287 E=     -398.3274235914 steps=  731 RMS= 0.75185E-03 Markov E=    -405.3810991     t=   648556.9
Qu     159288 E=     -398.4648063231 steps=  419 RMS= 0.97932E-03 Markov E=    -405.3810991     t=   648558.2
Qu     159289 E=     -405.3811170100 steps=  336 RMS= 0.98518E-03 Markov E=    -405.3810991     t=   648559.1
Qu     159290 E=     -398.3269561519 steps=  455 RMS= 0.88141E-03 Markov E=    -405.3811170     t=   648560.6
Qu     159291 E=     -393.1561962270 steps=  778 RMS= 0.83441E-03 Markov E=    -405.3811170     t=   648563.8
Qu     159292 E=     -393.2802574285 steps=  865 RMS= 0.92451E-03 Markov E=    -405.3811170     t=   648567.4
Qu     159293 E=     -384.1077252741 steps=  748 RMS= 0.94242E-03 Markov E=    -405.3811170     t=   648570.4
Qu     159294 E=     3278.5468386121 steps=  476 RMS= 0.98196E-03 Markov E=    -405.3811170     t=   648572.0
Qu     159295 E=     -398.4648242820 steps=  423 RMS= 0.94889E-03 Markov E=    -405.3811170     t=   648573.3
Qu     159296 E=     -405.3811288558 steps=  348 RMS= 0.94032E-03 Markov E=    -405.3811170     t=   648574.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159297  did not converge
Qu     159297 E=   557957.5717295905 steps= 8810 RMS= 0.21123E-01 Markov E=    -405.3811289     t=   648621.6
Qu     159298 E=     -405.3811391068 steps=  659 RMS= 0.89674E-03 Markov E=    -405.3811289     t=   648624.1
Qu     159299 E=     -396.2604204733 steps=  528 RMS= 0.82020E-03 Markov E=    -405.3811391     t=   648626.0
Qu     159300 E=     -407.2622485514 steps=  424 RMS= 0.85031E-03 Markov E=    -405.3811391     t=   648627.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     159301 E=     -399.7198394186 steps=  440 RMS= 0.99406E-03 Markov E=    -407.2622486     t=   648628.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159302  did not converge
Qu     159302 E=     -392.5477035620 steps=  986 RMS=  64.763     Markov E=    -407.2622486     t=   648633.0
Qu     159303 E=     -407.2622294284 steps=  375 RMS= 0.98791E-03 Markov E=    -407.2622486     t=   648634.1
Qu     159304 E=     -393.4244420819 steps=  505 RMS= 0.82926E-03 Markov E=    -407.2622294     t=   648635.8
Qu     159305 E=     -385.7577613453 steps=  443 RMS= 0.98678E-03 Markov E=    -407.2622294     t=   648637.2
Qu     159306 E=     -377.0146224651 steps=  820 RMS= 0.93683E-03 Markov E=    -407.2622294     t=   648640.6
Qu     159307 E=     -390.9253585227 steps=  522 RMS= 0.94432E-03 Markov E=    -407.2622294     t=   648642.4
Qu     159308 E=     -388.7928691155 steps=  600 RMS= 0.84871E-03 Markov E=    -407.2622294     t=   648644.7
Qu     159309 E=     -407.2622520525 steps=  334 RMS= 0.85482E-03 Markov E=    -407.2622294     t=   648645.6
Qu     159310 E=     -392.9771141145 steps=  563 RMS= 0.90887E-03 Markov E=    -407.2622521     t=   648647.7
Qu     159311 E=     -404.3920908734 steps=  574 RMS= 0.96969E-03 Markov E=    -407.2622521     t=   648649.8
Qu     159312 E=     -406.9150340409 steps=  512 RMS= 0.77528E-03 Markov E=    -407.2622521     t=   648651.5
Qu     159313 E=     -402.6803698669 steps=  515 RMS= 0.84386E-03 Markov E=    -407.2622521     t=   648653.3
Qu     159314 E=     -386.9784901911 steps=  634 RMS= 0.86204E-03 Markov E=    -407.2622521     t=   648655.8
Qu     159315 E=     -387.8318421562 steps=  630 RMS= 0.99167E-03 Markov E=    -407.2622521     t=   648658.2
Qu     159316 E=     -391.4523146526 steps=  527 RMS= 0.98281E-03 Markov E=    -407.2622521     t=   648660.0
Qu     159317 E=     -387.3768447535 steps=  660 RMS= 0.64075E-03 Markov E=    -407.2622521     t=   648662.6
Qu     159318 E=     -402.6561861128 steps=  666 RMS= 0.93906E-03 Markov E=    -407.2622521     t=   648665.2
Qu     159319 E=     -397.1231855971 steps=  451 RMS= 0.96401E-03 Markov E=    -407.2622521     t=   648666.6
Qu     159320 E=     -379.4640151264 steps=  830 RMS= 0.82650E-03 Markov E=    -407.2622521     t=   648670.0
Qu     159321 E=     -394.9250978847 steps=  615 RMS= 0.81289E-03 Markov E=    -407.2622521     t=   648672.3
Qu     159322 E=     -397.1231968518 steps=  389 RMS= 0.98100E-03 Markov E=    -407.2622521     t=   648673.5
Qu     159323 E=     3265.8427487749 steps=  778 RMS= 0.77230E-03 Markov E=    -407.2622521     t=   648676.7
Qu     159324 E=     -402.5155453400 steps=  754 RMS= 0.89367E-03 Markov E=    -407.2622521     t=   648679.8
Qu     159325 E=     -390.8112685619 steps=  463 RMS= 0.88185E-03 Markov E=    -407.2622521     t=   648681.3
Qu     159326 E=     -391.5229651642 steps=  746 RMS= 0.97011E-03 Markov E=    -407.2622521     t=   648684.3
Qu     159327 E=     -394.9250772012 steps=  573 RMS= 0.89947E-03 Markov E=    -407.2622521     t=   648686.4
Qu     159328 E=     -373.9844395512 steps=  839 RMS= 0.96479E-03 Markov E=    -407.2622521     t=   648690.0
Qu     159329 E=     -405.3472284950 steps=  344 RMS= 0.94579E-03 Markov E=    -407.2622521     t=   648691.0
Qu     159330 E=     -382.6893291902 steps=  836 RMS= 0.87101E-03 Markov E=    -407.2622521     t=   648694.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159331  did not converge
Qu     159331 E=   557869.8685309164 steps= 3792 RMS= 0.46557E-02 Markov E=    -407.2622521     t=   648714.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159332  did not converge
Qu     159332 E=   418577.2270706367 steps= 5243 RMS= 0.36018E-02 Markov E=    -407.2622521     t=   648743.7
Qu     159333 E=     -376.3534601723 steps=  490 RMS= 0.82173E-03 Markov E=    -407.2622521     t=   648745.3
Qu     159334 E=     -397.1105872957 steps=  480 RMS= 0.93143E-03 Markov E=    -407.2622521     t=   648746.9
Qu     159335 E=     -399.8292285623 steps=  597 RMS= 0.89566E-03 Markov E=    -407.2622521     t=   648749.2
Qu     159336 E=     -401.4935334262 steps=  411 RMS= 0.90649E-03 Markov E=    -407.2622521     t=   648750.4
Qu     159337 E=     -389.6260998128 steps=  698 RMS= 0.72720E-03 Markov E=    -407.2622521     t=   648753.1
Qu     159338 E=     -395.3857973101 steps=  872 RMS= 0.96048E-03 Markov E=    -407.2622521     t=   648756.8
Qu     159339 E=     2930.8484779797 steps=  882 RMS= 0.80038E-03 Markov E=    -407.2622521     t=   648760.5
Qu     159340 E=     -395.1672931355 steps=  452 RMS= 0.99191E-03 Markov E=    -407.2622521     t=   648762.0
Qu     159341 E=     -401.6349683826 steps=  496 RMS= 0.98360E-03 Markov E=    -407.2622521     t=   648763.7
Qu     159342 E=     -388.1220244096 steps=  578 RMS= 0.93458E-03 Markov E=    -407.2622521     t=   648765.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159343  did not converge
Qu     159343 E=   563061.2725904434 steps= 4734 RMS= 0.46970E-02 Markov E=    -407.2622521     t=   648791.6
Qu     159344 E=     -390.0632471393 steps=  776 RMS= 0.93243E-03 Markov E=    -407.2622521     t=   648794.8
Qu     159345 E=     -393.4244259948 steps=  582 RMS= 0.69643E-03 Markov E=    -407.2622521     t=   648797.0
Qu     159346 E=     -384.1630004542 steps=  732 RMS= 0.84425E-03 Markov E=    -407.2622521     t=   648800.0
Qu     159347 E=     -403.9147138663 steps=  356 RMS= 0.96465E-03 Markov E=    -407.2622521     t=   648801.0
Qu     159348 E=     -391.4032319891 steps=  571 RMS= 0.84417E-03 Markov E=    -407.2622521     t=   648803.1
Qu     159349 E=     -377.3974126269 steps=  720 RMS= 0.89325E-03 Markov E=    -407.2622521     t=   648806.0
Qu     159350 E=     -407.2622263835 steps=  293 RMS= 0.96899E-03 Markov E=    -407.2622521     t=   648806.8
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     159351 E=     -395.5363418759 steps=  676 RMS= 0.96663E-03 Markov E=    -407.2622264     t=   648809.5
Qu     159352 E=     -402.5955859207 steps=  605 RMS= 0.94672E-03 Markov E=    -407.2622264     t=   648811.7
Qu     159353 E=     -402.5956074789 steps=  656 RMS= 0.64253E-03 Markov E=    -407.2622264     t=   648814.4
Qu     159354 E=     -402.5955452648 steps=  638 RMS= 0.93105E-03 Markov E=    -407.2622264     t=   648816.9
Qu     159355 E=     -407.2622493173 steps=  487 RMS= 0.73360E-03 Markov E=    -407.2622264     t=   648818.5
Qu     159356 E=     -389.6909478025 steps=  397 RMS= 0.93973E-03 Markov E=    -407.2622493     t=   648819.7
Qu     159357 E=     -393.2562316839 steps=  757 RMS= 0.90681E-03 Markov E=    -407.2622493     t=   648822.8
Qu     159358 E=     -402.0131521299 steps=  521 RMS= 0.91111E-03 Markov E=    -407.2622493     t=   648824.6
Qu     159359 E=     -407.2622196670 steps=  319 RMS= 0.82849E-03 Markov E=    -407.2622493     t=   648825.5
Qu     159360 E=     -402.5956125810 steps=  502 RMS= 0.99762E-03 Markov E=    -407.2622197     t=   648827.2
Qu     159361 E=     -402.6557212224 steps=  668 RMS= 0.78374E-03 Markov E=    -407.2622197     t=   648829.8
Qu     159362 E=     2107.7539256954 steps=  699 RMS= 0.72703E-03 Markov E=    -407.2622197     t=   648832.5
Qu     159363 E=     -392.4210968917 steps=  683 RMS= 0.98173E-03 Markov E=    -407.2622197     t=   648835.2
Qu     159364 E=     -377.5457925164 steps=  785 RMS= 0.87784E-03 Markov E=    -407.2622197     t=   648838.4
Qu     159365 E=     -387.3770413572 steps=  833 RMS= 0.99457E-03 Markov E=    -407.2622197     t=   648841.9
Qu     159366 E=     -400.6670341690 steps=  436 RMS= 0.91910E-03 Markov E=    -407.2622197     t=   648843.2
Qu     159367 E=     -402.1815229663 steps=  457 RMS= 0.84160E-03 Markov E=    -407.2622197     t=   648844.7
Qu     159368 E=     1581.4889106693 steps=  919 RMS= 0.58431E-03 Markov E=    -407.2622197     t=   648848.6
Qu     159369 E=     -395.7379977323 steps=  658 RMS= 0.97393E-03 Markov E=    -407.2622197     t=   648851.1
Qu     159370 E=     -397.5880847710 steps=  864 RMS= 0.89515E-03 Markov E=    -407.2622197     t=   648854.9
Qu     159371 E=     -390.7258543488 steps=  671 RMS= 0.94797E-03 Markov E=    -407.2622197     t=   648857.4
Qu     159372 E=     -391.9856325677 steps=  404 RMS= 0.89420E-03 Markov E=    -407.2622197     t=   648858.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159373  did not converge
Qu     159373 E=   418583.5886397418 steps= 5908 RMS= 0.12104E-01 Markov E=    -407.2622197     t=   648890.7
Qu     159374 E=     -389.8613092953 steps=  695 RMS= 0.99461E-03 Markov E=    -407.2622197     t=   648893.4
Qu     159375 E=     -394.9829219646 steps=  439 RMS= 0.96056E-03 Markov E=    -407.2622197     t=   648894.8
Qu     159376 E=     -390.6496069636 steps=  462 RMS= 0.94506E-03 Markov E=    -407.2622197     t=   648896.3
Qu     159377 E=     -402.5956124592 steps=  577 RMS= 0.81661E-03 Markov E=    -407.2622197     t=   648898.4
Qu     159378 E=     -384.7721317806 steps=  904 RMS= 0.94309E-03 Markov E=    -407.2622197     t=   648902.2
Qu     159379 E=     -398.2891460231 steps=  631 RMS= 0.79540E-03 Markov E=    -407.2622197     t=   648904.8
Qu     159380 E=     -398.4097586659 steps=  399 RMS= 0.81275E-03 Markov E=    -407.2622197     t=   648906.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159381  did not converge
Qu     159381 E=   418583.5876668044 steps= 7209 RMS= 0.88239E-02 Markov E=    -407.2622197     t=   648945.8
Qu     159382 E=     -398.6943931685 steps=  380 RMS= 0.99019E-03 Markov E=    -407.2622197     t=   648947.0
Qu     159383 E=     -402.5956035631 steps=  609 RMS= 0.95066E-03 Markov E=    -407.2622197     t=   648949.3
Qu     159384 E=     -393.1881371068 steps=  839 RMS= 0.93293E-03 Markov E=    -407.2622197     t=   648953.5
Qu     159385 E=     -397.9228166501 steps=  928 RMS= 0.74552E-03 Markov E=    -407.2622197     t=   648957.4
Qu     159386 E=     -395.4742144154 steps=  460 RMS= 0.95285E-03 Markov E=    -407.2622197     t=   648959.0
Qu     159387 E=     -394.9250845849 steps=  475 RMS= 0.91086E-03 Markov E=    -407.2622197     t=   648960.5
WARNING - Quench  159388  did not converge
Qu     159388 E=  1721394.6635069050 steps=10000 RMS=  1.0813     Markov E=    -407.2622197     t=   649015.4
Qu     159389 E=     -407.2622420753 steps=  480 RMS= 0.92497E-03 Markov E=    -407.2622197     t=   649017.0
Qu     159390 E=     1178.2862054458 steps=  597 RMS= 0.97491E-03 Markov E=    -407.2622421     t=   649019.2
Qu     159391 E=     -402.5955932516 steps=  601 RMS= 0.95774E-03 Markov E=    -407.2622421     t=   649021.5
Qu     159392 E=     -392.4508552701 steps=  694 RMS= 0.81970E-03 Markov E=    -407.2622421     t=   649024.2
Qu     159393 E=     -402.8496869084 steps=  555 RMS= 0.99712E-03 Markov E=    -407.2622421     t=   649026.2
Qu     159394 E=     -407.2622308614 steps=  394 RMS= 0.80096E-03 Markov E=    -407.2622421     t=   649027.4
Qu     159395 E=     -397.1231915728 steps=  463 RMS= 0.96936E-03 Markov E=    -407.2622309     t=   649028.9
Qu     159396 E=     -407.2622443350 steps=  304 RMS= 0.84844E-03 Markov E=    -407.2622309     t=   649029.8
Qu     159397 E=     -393.4244546485 steps=  648 RMS= 0.67431E-03 Markov E=    -407.2622443     t=   649032.2
Qu     159398 E=     -402.6875476574 steps=  703 RMS= 0.84318E-03 Markov E=    -407.2622443     t=   649035.0
Qu     159399 E=     -407.2622529979 steps=  489 RMS= 0.90743E-03 Markov E=    -407.2622443     t=   649036.7
Qu     159400 E=     -386.9851342689 steps=  637 RMS= 0.99008E-03 Markov E=    -407.2622530     t=   649039.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     159401 E=     -407.2622516659 steps=  489 RMS= 0.76360E-03 Markov E=    -407.2622530     t=   649041.0
Qu     159402 E=     -402.5957059990 steps=  790 RMS= 0.67559E-03 Markov E=    -407.2622517     t=   649044.2
Qu     159403 E=     -402.5956233675 steps=  712 RMS= 0.54926E-03 Markov E=    -407.2622517     t=   649047.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     159404 E=     -398.6831163021 steps=  555 RMS= 0.95783E-03 Markov E=    -407.2622517     t=   649049.4
Qu     159405 E=     -392.4797668913 steps=  511 RMS= 0.92387E-03 Markov E=    -407.2622517     t=   649051.2
Qu     159406 E=     -402.5956009569 steps=  488 RMS= 0.97063E-03 Markov E=    -407.2622517     t=   649052.9
Qu     159407 E=     -397.1232211964 steps=  646 RMS= 0.85713E-03 Markov E=    -407.2622517     t=   649055.4
Qu     159408 E=     -402.5956012012 steps=  450 RMS= 0.88521E-03 Markov E=    -407.2622517     t=   649056.8
Qu     159409 E=     -402.5956019462 steps=  338 RMS= 0.99004E-03 Markov E=    -402.5956012     t=   649057.8
Qu     159410 E=     -396.8178202007 steps=  574 RMS= 0.89628E-03 Markov E=    -402.5956019     t=   649059.9
Qu     159411 E=     -402.5956152241 steps=  609 RMS= 0.77705E-03 Markov E=    -402.5956019     t=   649062.2
Qu     159412 E=     -402.1299368885 steps=  654 RMS= 0.85852E-03 Markov E=    -402.5956152     t=   649064.8
Qu     159413 E=     -407.2622444713 steps=  497 RMS= 0.91812E-03 Markov E=    -402.5956152     t=   649066.5
Qu     159414 E=     -397.2613040754 steps=  716 RMS= 0.89811E-03 Markov E=    -407.2622445     t=   649069.3
Qu     159415 E=     -393.4241948644 steps=  481 RMS= 0.90952E-03 Markov E=    -407.2622445     t=   649070.9
Qu     159416 E=     -407.2622472549 steps=  370 RMS= 0.83938E-03 Markov E=    -407.2622445     t=   649072.0
Qu     159417 E=     -398.5875023374 steps=  565 RMS= 0.80892E-03 Markov E=    -407.2622473     t=   649074.1
Qu     159418 E=     -407.2622440356 steps=  446 RMS= 0.97891E-03 Markov E=    -407.2622473     t=   649075.6
Qu     159419 E=     -407.2622423243 steps=  304 RMS= 0.81792E-03 Markov E=    -407.2622440     t=   649076.4
Qu     159420 E=     -407.2622248310 steps=  354 RMS= 0.89768E-03 Markov E=    -407.2622423     t=   649077.4
Qu     159421 E=     -402.5956054317 steps=  457 RMS= 0.65712E-03 Markov E=    -407.2622248     t=   649078.9
Qu     159422 E=   147605.5329936758 steps= 4040 RMS= 0.84044E-03 Markov E=    -407.2622248     t=   649100.7
Qu     159423 E=     -402.5955513691 steps=  635 RMS= 0.97305E-03 Markov E=    -407.2622248     t=   649103.2
Qu     159424 E=     -407.2622305868 steps=  436 RMS= 0.99120E-03 Markov E=    -407.2622248     t=   649104.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159425  did not converge
Qu     159425 E=   418583.5874917108 steps= 6891 RMS= 0.18581E-02 Markov E=    -407.2622306     t=   649142.4
Qu     159426 E=     -406.9150358865 steps=  391 RMS= 0.82720E-03 Markov E=    -407.2622306     t=   649143.6
Qu     159427 E=     -402.5956081472 steps=  630 RMS= 0.88613E-03 Markov E=    -407.2622306     t=   649146.0
Qu     159428 E=     -407.2622337611 steps=  347 RMS= 0.93637E-03 Markov E=    -407.2622306     t=   649147.0
Qu     159429 E=     -402.5955871272 steps=  515 RMS= 0.79672E-03 Markov E=    -407.2622338     t=   649148.8
Qu     159430 E=     -397.1232154768 steps=  437 RMS= 0.87113E-03 Markov E=    -407.2622338     t=   649150.2
Qu     159431 E=     -402.5956025048 steps=  439 RMS= 0.89502E-03 Markov E=    -407.2622338     t=   649151.6
Qu     159432 E=     -389.9641819564 steps=  465 RMS= 0.97170E-03 Markov E=    -407.2622338     t=   649153.2
Qu     159433 E=     -402.5958162772 steps=  716 RMS= 0.88660E-03 Markov E=    -407.2622338     t=   649156.1
Qu     159434 E=     -402.5989612545 steps=  713 RMS= 0.81375E-03 Markov E=    -407.2622338     t=   649159.0
Qu     159435 E=   147667.9942105463 steps= 3614 RMS= 0.80874E-03 Markov E=    -407.2622338     t=   649178.3
Qu     159436 E=     -407.2622472863 steps=  405 RMS= 0.90255E-03 Markov E=    -407.2622338     t=   649179.6
Qu     159437 E=     -404.1483117636 steps=  436 RMS= 0.67310E-03 Markov E=    -407.2622473     t=   649181.0
Qu     159438 E=     -402.5956084294 steps=  553 RMS= 0.99478E-03 Markov E=    -407.2622473     t=   649183.0
Qu     159439 E=     -393.2393320632 steps=  679 RMS= 0.87346E-03 Markov E=    -407.2622473     t=   649185.6
Qu     159440 E=     -402.5955875517 steps=  611 RMS= 0.88726E-03 Markov E=    -407.2622473     t=   649188.0
Qu     159441 E=     -401.7669362728 steps=  654 RMS= 0.73661E-03 Markov E=    -407.2622473     t=   649190.5
Qu     159442 E=     -407.2622343745 steps=  432 RMS= 0.92278E-03 Markov E=    -407.2622473     t=   649191.9
Qu     159443 E=     -401.7669622764 steps=  502 RMS= 0.86839E-03 Markov E=    -407.2622344     t=   649193.6
Qu     159444 E=     -392.6290977732 steps=  523 RMS= 0.93178E-03 Markov E=    -407.2622344     t=   649195.4
Qu     159445 E=     -407.2622382933 steps=  305 RMS= 0.87065E-03 Markov E=    -407.2622344     t=   649196.3
Qu     159446 E=     -394.6096138612 steps=  778 RMS= 0.72900E-03 Markov E=    -407.2622383     t=   649199.5
Qu     159447 E=     -393.7308078800 steps=  772 RMS= 0.88960E-03 Markov E=    -407.2622383     t=   649202.7
Qu     159448 E=     -407.2622314968 steps=  318 RMS= 0.96820E-03 Markov E=    -407.2622383     t=   649203.6
Qu     159449 E=     -407.2622450719 steps=  365 RMS= 0.93960E-03 Markov E=    -407.2622315     t=   649204.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159450  did not converge
Qu     159450 E=   407363.0424637773 steps= 4694 RMS= 0.78548E-01 Markov E=    -407.2622451     t=   649230.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     159451 E=     -407.2622364350 steps=  391 RMS= 0.97480E-03 Markov E=    -407.2622451     t=   649231.7
Qu     159452 E=     -388.1078748650 steps=  607 RMS= 0.95698E-03 Markov E=    -407.2622364     t=   649234.0
Qu     159453 E=     -397.1645770261 steps=  586 RMS= 0.97255E-03 Markov E=    -407.2622364     t=   649236.2
Qu     159454 E=     -402.5956023577 steps=  454 RMS= 0.95397E-03 Markov E=    -407.2622364     t=   649237.7
Qu     159455 E=     -407.2622336527 steps=  397 RMS= 0.99322E-03 Markov E=    -407.2622364     t=   649238.9
Qu     159456 E=     -405.3472492051 steps=  379 RMS= 0.86942E-03 Markov E=    -407.2622337     t=   649240.0
Qu     159457 E=     -402.5956128950 steps=  521 RMS= 0.99736E-03 Markov E=    -407.2622337     t=   649241.9
Qu     159458 E=     -407.2622487112 steps=  340 RMS= 0.96025E-03 Markov E=    -407.2622337     t=   649242.9
Qu     159459 E=     -407.2622198423 steps=  356 RMS= 0.98401E-03 Markov E=    -407.2622487     t=   649243.9
Qu     159460 E=     -383.6939908110 steps=  841 RMS= 0.95744E-03 Markov E=    -407.2622198     t=   649247.5
Qu     159461 E=     -383.9681202245 steps=  829 RMS= 0.93878E-03 Markov E=    -407.2622198     t=   649250.9
Qu     159462 E=     -395.5972624548 steps=  855 RMS= 0.77907E-03 Markov E=    -407.2622198     t=   649254.5
Qu     159463 E=     -402.9558106166 steps=  552 RMS= 0.96643E-03 Markov E=    -407.2622198     t=   649256.6
Qu     159464 E=     -396.8151920950 steps=  472 RMS= 0.88604E-03 Markov E=    -407.2622198     t=   649258.1
Qu     159465 E=     -402.5955665702 steps=  658 RMS= 0.96719E-03 Markov E=    -407.2622198     t=   649260.7
Qu     159466 E=     -407.2622126216 steps=  487 RMS= 0.94133E-03 Markov E=    -407.2622198     t=   649262.4
Qu     159467 E=     -398.4647996777 steps=  676 RMS= 0.90392E-03 Markov E=    -407.2622126     t=   649265.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159468  did not converge
Qu     159468 E=   557869.8687949053 steps= 5807 RMS= 0.29705E-01 Markov E=    -407.2622126     t=   649296.8
Qu     159469 E=     2507.1264273584 steps=  955 RMS= 0.76714E-03 Markov E=    -407.2622126     t=   649300.9
Qu     159470 E=     -404.3920933779 steps=  356 RMS= 0.76135E-03 Markov E=    -407.2622126     t=   649301.9
Qu     159471 E=     -388.4515052067 steps=  669 RMS= 0.99508E-03 Markov E=    -407.2622126     t=   649304.5
Qu     159472 E=     -389.6261661440 steps=  614 RMS= 0.89077E-03 Markov E=    -407.2622126     t=   649306.7
Qu     159473 E=     -407.2622440006 steps=  371 RMS= 0.88492E-03 Markov E=    -407.2622126     t=   649307.9
Qu     159474 E=     -393.4244458743 steps=  414 RMS= 0.85632E-03 Markov E=    -407.2622440     t=   649309.1
Qu     159475 E=     -402.5956022645 steps=  588 RMS= 0.76657E-03 Markov E=    -407.2622440     t=   649311.3
Qu     159476 E=     -407.2622284996 steps=  307 RMS= 0.99622E-03 Markov E=    -407.2622440     t=   649312.1
Qu     159477 E=     -396.6924098960 steps=  374 RMS= 0.95420E-03 Markov E=    -407.2622285     t=   649313.2
Qu     159478 E=     -397.7176009930 steps=  518 RMS= 0.86272E-03 Markov E=    -407.2622285     t=   649315.0
Qu     159479 E=     -394.7466207087 steps=  551 RMS= 0.76385E-03 Markov E=    -407.2622285     t=   649317.1
Qu     159480 E=     -402.0131293114 steps=  501 RMS= 0.81305E-03 Markov E=    -407.2622285     t=   649318.8
Qu     159481 E=     -402.5956127754 steps=  556 RMS= 0.90058E-03 Markov E=    -407.2622285     t=   649320.9
Qu     159482 E=     -402.5956174572 steps=  480 RMS= 0.87099E-03 Markov E=    -402.5956128     t=   649322.5
Qu     159483 E=     -402.5974910838 steps=  774 RMS= 0.85646E-03 Markov E=    -402.5956175     t=   649325.7
Qu     159484 E=     -400.5832666491 steps=  466 RMS= 0.74396E-03 Markov E=    -402.5974911     t=   649327.2
Qu     159485 E=     -402.5956110464 steps=  399 RMS= 0.97975E-03 Markov E=    -402.5974911     t=   649328.5
Qu     159486 E=     -383.9681238460 steps=  608 RMS= 0.88355E-03 Markov E=    -402.5956110     t=   649330.7
Qu     159487 E=     -402.5956044060 steps=  503 RMS= 0.82539E-03 Markov E=    -402.5956110     t=   649332.5
Qu     159488 E=     -402.5956090917 steps=  411 RMS= 0.95901E-03 Markov E=    -402.5956044     t=   649333.8
Qu     159489 E=     -402.5955913258 steps=  409 RMS= 0.98537E-03 Markov E=    -402.5956091     t=   649335.0
Qu     159490 E=     -402.5953695005 steps=  617 RMS= 0.99355E-03 Markov E=    -402.5955913     t=   649337.4
Qu     159491 E=     -402.5809697359 steps=  781 RMS= 0.72906E-03 Markov E=    -402.5953695     t=   649340.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159492  did not converge
Qu     159492 E=   557883.5796745616 steps= 7864 RMS= 0.39358E-02 Markov E=    -402.5809697     t=   649384.0
Qu     159493 E=     5825.4842858365 steps=  818 RMS= 0.73439E-03 Markov E=    -402.5809697     t=   649387.3
Qu     159494 E=     -402.5955920921 steps=  620 RMS= 0.92811E-03 Markov E=    -402.5809697     t=   649389.6
Qu     159495 E=     -402.5955895823 steps=  523 RMS= 0.85956E-03 Markov E=    -402.5955921     t=   649391.5
Qu     159496 E=     -397.6897042616 steps=  459 RMS= 0.81589E-03 Markov E=    -402.5955896     t=   649393.0
Qu     159497 E=     -400.5832572204 steps=  381 RMS= 0.98044E-03 Markov E=    -402.5955896     t=   649394.2
Qu     159498 E=     -402.5956137739 steps=  395 RMS= 0.84480E-03 Markov E=    -402.5955896     t=   649395.4
Qu     159499 E=     -392.0422899660 steps=  831 RMS= 0.86487E-03 Markov E=    -402.5956138     t=   649398.9
Qu     159500 E=     -400.0741275776 steps=  415 RMS= 0.97442E-03 Markov E=    -402.5956138     t=   649400.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     159501 E=     -407.2622454474 steps=  317 RMS= 0.61053E-03 Markov E=    -400.0741276     t=   649401.1
Qu     159502 E=     -407.2622565979 steps=  526 RMS= 0.99213E-03 Markov E=    -407.2622454     t=   649403.0
Qu     159503 E=     3273.9379822274 steps=  535 RMS= 0.98710E-03 Markov E=    -407.2622566     t=   649404.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159504  did not converge
Qu     159504 E=   418583.5876009076 steps= 7266 RMS= 0.21994E-01 Markov E=    -407.2622566     t=   649444.4
Qu     159505 E=     -407.2622283593 steps=  352 RMS= 0.98096E-03 Markov E=    -407.2622566     t=   649445.4
Qu     159506 E=     -405.3472516805 steps=  391 RMS= 0.98479E-03 Markov E=    -407.2622284     t=   649446.4
Qu     159507 E=     -405.3472641485 steps=  414 RMS= 0.98917E-03 Markov E=    -405.3472517     t=   649447.6
Qu     159508 E=     -398.5956745037 steps=  399 RMS= 0.75190E-03 Markov E=    -405.3472641     t=   649448.7
Qu     159509 E=     -405.3472347244 steps=  351 RMS= 0.84356E-03 Markov E=    -405.3472641     t=   649449.6
Qu     159510 E=     -394.7589205258 steps=  648 RMS= 0.98605E-03 Markov E=    -405.3472347     t=   649451.8
Qu     159511 E=     -398.6509748439 steps=  686 RMS= 0.79326E-03 Markov E=    -405.3472347     t=   649454.0
Qu     159512 E=     -391.3455750295 steps=  899 RMS= 0.96506E-03 Markov E=    -405.3472347     t=   649457.3
Qu     159513 E=     -392.9500759839 steps=  666 RMS= 0.97843E-03 Markov E=    -405.3472347     t=   649459.6
Qu     159514 E=     -402.5955891777 steps=  517 RMS= 0.88171E-03 Markov E=    -405.3472347     t=   649461.2
Qu     159515 E=     -400.6669793735 steps=  342 RMS= 0.89496E-03 Markov E=    -402.5955892     t=   649462.1
Qu     159516 E=     -402.5955978420 steps=  387 RMS= 0.88051E-03 Markov E=    -402.5955892     t=   649463.2
Qu     159517 E=     -403.1440800563 steps=  819 RMS= 0.90519E-03 Markov E=    -402.5955978     t=   649466.1
Qu     159518 E=     -397.3882660193 steps=  647 RMS= 0.99940E-03 Markov E=    -403.1440801     t=   649468.3
Qu     159519 E=     -395.8238785061 steps=  695 RMS= 0.78294E-03 Markov E=    -403.1440801     t=   649470.6
Qu     159520 E=     -385.3493914283 steps=  499 RMS= 0.76864E-03 Markov E=    -403.1440801     t=   649472.1
Qu     159521 E=     -397.3328619399 steps=  580 RMS= 0.99024E-03 Markov E=    -403.1440801     t=   649474.0
Qu     159522 E=     -393.0873841297 steps=  593 RMS= 0.85441E-03 Markov E=    -403.1440801     t=   649475.9
Qu     159523 E=     -394.2324908228 steps=  535 RMS= 0.90450E-03 Markov E=    -403.1440801     t=   649477.5
Qu     159524 E=     -397.0819763365 steps=  497 RMS= 0.99910E-03 Markov E=    -403.1440801     t=   649479.0
Qu     159525 E=     -394.2323008734 steps=  688 RMS= 0.85426E-03 Markov E=    -403.1440801     t=   649481.3
Qu     159526 E=     -378.7633676205 steps=  687 RMS= 0.94637E-03 Markov E=    -403.1440801     t=   649483.7
Qu     159527 E=     -395.7215069628 steps=  745 RMS= 0.73460E-03 Markov E=    -403.1440801     t=   649486.2
Qu     159528 E=     -403.1440322657 steps=  334 RMS= 0.99116E-03 Markov E=    -403.1440801     t=   649487.1
Qu     159529 E=     -395.7164940750 steps=  835 RMS= 0.85291E-03 Markov E=    -403.1440323     t=   649490.0
Qu     159530 E=     -395.8095555018 steps=  815 RMS= 0.58705E-03 Markov E=    -403.1440323     t=   649492.9
Qu     159531 E=     -394.1811511852 steps=  421 RMS= 0.88721E-03 Markov E=    -403.1440323     t=   649494.0
Qu     159532 E=     -388.2046864275 steps=  701 RMS= 0.61651E-03 Markov E=    -403.1440323     t=   649496.5
Qu     159533 E=     -402.6803490964 steps=  492 RMS= 0.96166E-03 Markov E=    -403.1440323     t=   649498.0
Qu     159534 E=     -407.2622343820 steps=  406 RMS= 0.98502E-03 Markov E=    -402.6803491     t=   649499.1
Qu     159535 E=     -370.1413648306 steps=  675 RMS= 0.80588E-03 Markov E=    -407.2622344     t=   649501.4
Qu     159536 E=     -393.0672741753 steps=  546 RMS= 0.92461E-03 Markov E=    -407.2622344     t=   649503.1
Qu     159537 E=     -390.8858107108 steps=  625 RMS= 0.91512E-03 Markov E=    -407.2622344     t=   649505.2
Qu     159538 E=     -402.5955990294 steps=  494 RMS= 0.98180E-03 Markov E=    -407.2622344     t=   649506.7
Qu     159539 E=     -407.2622387591 steps=  349 RMS= 0.88692E-03 Markov E=    -407.2622344     t=   649507.6
Qu     159540 E=     -400.0202195371 steps=  407 RMS= 0.98673E-03 Markov E=    -407.2622388     t=   649508.7
Qu     159541 E=     -407.2622232153 steps=  355 RMS= 0.98344E-03 Markov E=    -407.2622388     t=   649509.7
Qu     159542 E=     -407.2622474783 steps=  325 RMS= 0.90032E-03 Markov E=    -407.2622232     t=   649510.5
Qu     159543 E=     -402.5956134376 steps=  586 RMS= 0.94213E-03 Markov E=    -407.2622475     t=   649512.4
Qu     159544 E=     -387.7753516880 steps=  471 RMS= 0.95953E-03 Markov E=    -407.2622475     t=   649513.8
Qu     159545 E=     -394.5705895858 steps=  782 RMS= 0.99954E-03 Markov E=    -407.2622475     t=   649516.6
Qu     159546 E=     -386.0514958856 steps=  703 RMS= 0.98530E-03 Markov E=    -407.2622475     t=   649519.0
Qu     159547 E=     -402.5960931731 steps=  732 RMS= 0.89236E-03 Markov E=    -407.2622475     t=   649521.5
Qu     159548 E=     -390.2983575431 steps= 1140 RMS= 0.62370E-03 Markov E=    -407.2622475     t=   649525.7
Qu     159549 E=     -368.4674314808 steps=  517 RMS= 0.99486E-03 Markov E=    -407.2622475     t=   649527.3
Qu     159550 E=     -388.2853025647 steps=  823 RMS= 0.99551E-03 Markov E=    -407.2622475     t=   649530.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     159551 E=     -402.5956086305 steps=  475 RMS= 0.97747E-03 Markov E=    -407.2622475     t=   649531.8
Qu     159552 E=     -407.2622433655 steps=  470 RMS= 0.92969E-03 Markov E=    -407.2622475     t=   649533.2
Qu     159553 E=     -407.2622381965 steps=  396 RMS= 0.95458E-03 Markov E=    -407.2622434     t=   649534.3
Qu     159554 E=     -402.5955967631 steps=  670 RMS= 0.69642E-03 Markov E=    -407.2622382     t=   649536.6
Qu     159555 E=     -392.4123612647 steps=  548 RMS= 0.91282E-03 Markov E=    -407.2622382     t=   649538.3
Qu     159556 E=     -388.4490940092 steps=  791 RMS= 0.91878E-03 Markov E=    -407.2622382     t=   649541.0
Qu     159557 E=     -402.6803906372 steps=  408 RMS= 0.89987E-03 Markov E=    -407.2622382     t=   649542.2
Qu     159558 E=     -393.4276915010 steps=  425 RMS= 0.98691E-03 Markov E=    -407.2622382     t=   649543.4
Qu     159559 E=     -402.5956010765 steps=  548 RMS= 0.92045E-03 Markov E=    -407.2622382     t=   649545.1
Qu     159560 E=     -402.5956093939 steps=  432 RMS= 0.97068E-03 Markov E=    -407.2622382     t=   649546.4
Qu     159561 E=     -394.2942014136 steps=  512 RMS= 0.98497E-03 Markov E=    -407.2622382     t=   649547.9
Qu     159562 E=     -402.5955984627 steps=  543 RMS= 0.94032E-03 Markov E=    -407.2622382     t=   649549.6
Qu     159563 E=     -407.2622595558 steps=  472 RMS= 0.62129E-03 Markov E=    -407.2622382     t=   649551.0
Qu     159564 E=     -402.5956133503 steps=  500 RMS= 0.95338E-03 Markov E=    -407.2622596     t=   649552.5
Qu     159565 E=     -407.2622405102 steps=  381 RMS= 0.88236E-03 Markov E=    -407.2622596     t=   649553.6
Qu     159566 E=     -407.2622361331 steps=  418 RMS= 0.72835E-03 Markov E=    -407.2622405     t=   649554.8
Qu     159567 E=     -403.9147215363 steps=  408 RMS= 0.94145E-03 Markov E=    -407.2622361     t=   649555.9
Qu     159568 E=     -402.5956211498 steps=  609 RMS= 0.85811E-03 Markov E=    -407.2622361     t=   649557.9
Qu     159569 E=     -402.6214719084 steps=  659 RMS= 0.85578E-03 Markov E=    -407.2622361     t=   649560.1
Qu     159570 E=     -402.5967856917 steps=  687 RMS= 0.97628E-03 Markov E=    -407.2622361     t=   649562.4
Qu     159571 E=     -402.5955319231 steps=  775 RMS= 0.71696E-03 Markov E=    -407.2622361     t=   649565.1
Qu     159572 E=     -402.5981800790 steps=  703 RMS= 0.75003E-03 Markov E=    -407.2622361     t=   649567.5
Qu     159573 E=     -406.8291763127 steps=  531 RMS= 0.93719E-03 Markov E=    -407.2622361     t=   649569.2
Qu     159574 E=     -390.5202600600 steps=  699 RMS= 0.94499E-03 Markov E=    -406.8291763     t=   649571.5
Qu     159575 E=     -402.6803906961 steps=  462 RMS= 0.99994E-03 Markov E=    -406.8291763     t=   649572.9
Qu     159576 E=     -406.9195185168 steps=  593 RMS= 0.81998E-03 Markov E=    -406.8291763     t=   649574.8
Qu     159577 E=     -403.3907469173 steps=  585 RMS= 0.92413E-03 Markov E=    -406.9195185     t=   649576.7
Qu     159578 E=     -399.9168889581 steps=  641 RMS= 0.95321E-03 Markov E=    -406.9195185     t=   649578.8
Qu     159579 E=     -391.7817660101 steps=  496 RMS= 0.81365E-03 Markov E=    -406.9195185     t=   649580.3
Qu     159580 E=     -400.4428526821 steps=  732 RMS= 0.53494E-03 Markov E=    -406.9195185     t=   649582.7
Qu     159581 E=     -394.3888939724 steps=  361 RMS= 0.95749E-03 Markov E=    -406.9195185     t=   649583.7
Qu     159582 E=     -392.4184609424 steps=  534 RMS= 0.91943E-03 Markov E=    -406.9195185     t=   649585.4
Qu     159583 E=     -401.8847164727 steps=  462 RMS= 0.97243E-03 Markov E=    -406.9195185     t=   649586.7
Qu     159584 E=     -406.9195082093 steps=  293 RMS= 0.66104E-03 Markov E=    -406.9195185     t=   649587.4
Qu     159585 E=     -406.8885878587 steps=  400 RMS= 0.97285E-03 Markov E=    -406.9195082     t=   649588.5
Qu     159586 E=     -400.1453210694 steps=  525 RMS= 0.88541E-03 Markov E=    -406.8885879     t=   649590.2
Qu     159587 E=     -401.5344039445 steps=  922 RMS= 0.82135E-03 Markov E=    -406.8885879     t=   649593.5
Qu     159588 E=     -406.8886446742 steps=  439 RMS= 0.97632E-03 Markov E=    -406.8885879     t=   649594.8
Qu     159589 E=     3318.2408461586 steps=  875 RMS= 0.65996E-03 Markov E=    -406.8886447     t=   649597.9
Qu     159590 E=     -384.3944015403 steps=  623 RMS= 0.89503E-03 Markov E=    -406.8886447     t=   649599.9
Qu     159591 E=     -401.8846846386 steps=  455 RMS= 0.92401E-03 Markov E=    -406.8886447     t=   649601.2
Qu     159592 E=     -401.8846962904 steps=  487 RMS= 0.92789E-03 Markov E=    -406.8886447     t=   649602.6
Qu     159593 E=     -406.8886396098 steps=  599 RMS= 0.77063E-03 Markov E=    -406.8886447     t=   649604.6
Qu     159594 E=     -396.9231588448 steps=  518 RMS= 0.95470E-03 Markov E=    -406.8886396     t=   649606.2
WARNING - Quench  159595  did not converge
Qu     159595 E=   968121.0805670558 steps=10000 RMS= 0.91421     Markov E=    -406.8886396     t=   649651.5
Qu     159596 E=     -389.8265644517 steps=  629 RMS= 0.88493E-03 Markov E=    -406.8886396     t=   649653.6
Qu     159597 E=     -401.8846862886 steps=  453 RMS= 0.88895E-03 Markov E=    -406.8886396     t=   649654.9
Qu     159598 E=     -395.3831117674 steps=  600 RMS= 0.91420E-03 Markov E=    -406.8886396     t=   649656.9
Qu     159599 E=     -388.9518659955 steps=  702 RMS= 0.88919E-03 Markov E=    -406.8886396     t=   649659.3
Qu     159600 E=     -394.7566177196 steps=  763 RMS= 0.91428E-03 Markov E=    -406.8886396     t=   649662.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     159601 E=     -407.5646945351 steps=  498 RMS= 0.97483E-03 Markov E=    -406.8886396     t=   649663.5
Qu     159602 E=     -407.5646893153 steps=  336 RMS= 0.97073E-03 Markov E=    -407.5646945     t=   649664.4
Qu     159603 E=     -407.5646938703 steps=  304 RMS= 0.88377E-03 Markov E=    -407.5646893     t=   649665.2
Qu     159604 E=     -383.9599913236 steps=  670 RMS= 0.97826E-03 Markov E=    -407.5646939     t=   649667.4
Qu     159605 E=     -407.5647197800 steps=  402 RMS= 0.95200E-03 Markov E=    -407.5646939     t=   649668.5
Qu     159606 E=     -407.5647172653 steps=  491 RMS= 0.98382E-03 Markov E=    -407.5647198     t=   649670.0
Qu     159607 E=     -398.7930787356 steps=  631 RMS= 0.82917E-03 Markov E=    -407.5647173     t=   649672.1
Qu     159608 E=     -398.6047179821 steps=  417 RMS= 0.86485E-03 Markov E=    -407.5647173     t=   649673.2
Qu     159609 E=     -402.3580831101 steps=  585 RMS= 0.97810E-03 Markov E=    -407.5647173     t=   649675.1
WARNING - Quench  159610  did not converge
Qu     159610 E=  2740814.1772997210 steps=10000 RMS=  2.8883     Markov E=    -407.5647173     t=   649720.3
Qu     159611 E=     -407.5647254897 steps=  363 RMS= 0.70373E-03 Markov E=    -407.5647173     t=   649721.3
Qu     159612 E=     -398.6046954182 steps=  368 RMS= 0.95623E-03 Markov E=    -407.5647255     t=   649722.2
Qu     159613 E=     -390.5204670656 steps=  526 RMS= 0.97499E-03 Markov E=    -407.5647255     t=   649723.8
Qu     159614 E=     -402.3581192570 steps=  420 RMS= 0.87499E-03 Markov E=    -407.5647255     t=   649725.0
WARNING - Quench  159615  did not converge
Qu     159615 E=  1010394.6787944590 steps=10000 RMS= 0.89569     Markov E=    -407.5647255     t=   649769.0
Qu     159616 E=     -407.5647243155 steps=  459 RMS= 0.82909E-03 Markov E=    -407.5647255     t=   649770.4
Qu     159617 E=     -407.5647085280 steps=  379 RMS= 0.93028E-03 Markov E=    -407.5647243     t=   649771.4
Qu     159618 E=     -402.3830777105 steps=  670 RMS= 0.86644E-03 Markov E=    -407.5647085     t=   649773.6
Qu     159619 E=     -388.6179538332 steps=  690 RMS= 0.94040E-03 Markov E=    -407.5647085     t=   649775.9
Qu     159620 E=     -402.3581279047 steps=  448 RMS= 0.99038E-03 Markov E=    -407.5647085     t=   649777.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159621  did not converge
Qu     159621 E=   407363.9001646877 steps= 7377 RMS= 0.46747E-02 Markov E=    -407.5647085     t=   649810.9
Qu     159622 E=     -407.5647097229 steps=  368 RMS= 0.77147E-03 Markov E=    -407.5647085     t=   649811.9
Qu     159623 E=     -400.7151407669 steps=  625 RMS= 0.97419E-03 Markov E=    -407.5647097     t=   649813.9
Qu     159624 E=     -407.5076991251 steps=  430 RMS= 0.91019E-03 Markov E=    -407.5647097     t=   649815.1
Qu     159625 E=     -395.9272425035 steps=  593 RMS= 0.91718E-03 Markov E=    -407.5076991     t=   649817.1
Qu     159626 E=     -407.5044831789 steps=  654 RMS= 0.90083E-03 Markov E=    -407.5076991     t=   649819.3
Qu     159627 E=     -403.4632026442 steps=  434 RMS= 0.97337E-03 Markov E=    -407.5044832     t=   649820.5
Qu     159628 E=     -395.6106841915 steps= 1205 RMS= 0.96914E-03 Markov E=    -407.5044832     t=   649825.2
Qu     159629 E=     -407.5076918556 steps=  429 RMS= 0.99732E-03 Markov E=    -407.5044832     t=   649826.4
Qu     159630 E=     -402.7536387372 steps=  442 RMS= 0.95329E-03 Markov E=    -407.5076919     t=   649827.7
Qu     159631 E=     -384.2018819332 steps=  611 RMS= 0.89413E-03 Markov E=    -407.5076919     t=   649829.6
Qu     159632 E=     -395.9230339925 steps=  520 RMS= 0.97873E-03 Markov E=    -407.5076919     t=   649831.2
Qu     159633 E=     -377.2790127029 steps=  441 RMS= 0.99536E-03 Markov E=    -407.5076919     t=   649832.5
Qu     159634 E=     -407.5077046768 steps=  353 RMS= 0.66717E-03 Markov E=    -407.5076919     t=   649833.4
Qu     159635 E=     -407.5076871706 steps=  537 RMS= 0.98788E-03 Markov E=    -407.5077047     t=   649835.1
Qu     159636 E=     -402.3580562970 steps=  630 RMS= 0.89994E-03 Markov E=    -407.5076872     t=   649837.2
Qu     159637 E=   161535.8990492962 steps= 4120 RMS= 0.99082E-03 Markov E=    -407.5076872     t=   649855.2
Qu     159638 E=     -388.8506509227 steps=  668 RMS= 0.87081E-03 Markov E=    -407.5076872     t=   649857.5
Qu     159639 E=     -407.5076848128 steps=  412 RMS= 0.92589E-03 Markov E=    -407.5076872     t=   649858.6
Qu     159640 E=     -407.5077172486 steps=  476 RMS= 0.86372E-03 Markov E=    -407.5076848     t=   649860.0
Qu     159641 E=     -392.8413496979 steps=  351 RMS= 0.91436E-03 Markov E=    -407.5077172     t=   649861.0
Qu     159642 E=     -394.3753174851 steps=  390 RMS= 0.85790E-03 Markov E=    -407.5077172     t=   649862.1
Qu     159643 E=     -404.7880984032 steps=  402 RMS= 0.81665E-03 Markov E=    -407.5077172     t=   649863.2
Qu     159644 E=     -391.2270752741 steps=  583 RMS= 0.85805E-03 Markov E=    -404.7880984     t=   649865.0
Qu     159645 E=     -397.2608990720 steps=  623 RMS= 0.84755E-03 Markov E=    -404.7880984     t=   649867.1
Qu     159646 E=     -395.5354519810 steps=  364 RMS= 0.64637E-03 Markov E=    -404.7880984     t=   649868.1
Qu     159647 E=     -397.8301946883 steps=  556 RMS= 0.72561E-03 Markov E=    -404.7880984     t=   649869.8
Qu     159648 E=     -404.7881301337 steps=  340 RMS= 0.80837E-03 Markov E=    -404.7880984     t=   649870.7
Qu     159649 E=     2973.3302607692 steps=  761 RMS= 0.89102E-03 Markov E=    -404.7881301     t=   649873.3
Qu     159650 E=     -404.7881279221 steps=  337 RMS= 0.95635E-03 Markov E=    -404.7881301     t=   649874.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     159651 E=     -395.5101364977 steps=  447 RMS= 0.91096E-03 Markov E=    -404.7881279     t=   649875.5
Qu     159652 E=     -397.2609183739 steps=  602 RMS= 0.79591E-03 Markov E=    -404.7881279     t=   649877.4
Qu     159653 E=     -389.0815633465 steps=  649 RMS= 0.92046E-03 Markov E=    -404.7881279     t=   649879.7
Qu     159654 E=     -395.5101467698 steps=  396 RMS= 0.96729E-03 Markov E=    -404.7881279     t=   649880.7
Qu     159655 E=     -391.6658845835 steps=  967 RMS= 0.84286E-03 Markov E=    -404.7881279     t=   649884.4
Qu     159656 E=     -399.1301232640 steps=  376 RMS= 0.96247E-03 Markov E=    -404.7881279     t=   649885.4
Qu     159657 E=     -390.9786686989 steps=  548 RMS= 0.87505E-03 Markov E=    -404.7881279     t=   649887.1
Qu     159658 E=     -393.3734431022 steps=  766 RMS= 0.77504E-03 Markov E=    -404.7881279     t=   649889.6
Qu     159659 E=     -392.7737686728 steps=  612 RMS= 0.86412E-03 Markov E=    -404.7881279     t=   649891.6
Qu     159660 E=     -407.9484135742 steps=  432 RMS= 0.89508E-03 Markov E=    -404.7881279     t=   649892.8
Qu     159661 E=     -400.1619081142 steps=  474 RMS= 0.90630E-03 Markov E=    -407.9484136     t=   649894.2
Qu     159662 E=     -407.9483947238 steps=  313 RMS= 0.93718E-03 Markov E=    -407.9484136     t=   649895.0
Qu     159663 E=     -401.1547417810 steps=  433 RMS= 0.95230E-03 Markov E=    -407.9483947     t=   649896.2
Qu     159664 E=     -400.1619311702 steps=  505 RMS= 0.86695E-03 Markov E=    -407.9483947     t=   649897.8
Qu     159665 E=     -400.8957673964 steps=  474 RMS= 0.82898E-03 Markov E=    -407.9483947     t=   649899.3
Qu     159666 E=     -399.8431445311 steps=  783 RMS= 0.97242E-03 Markov E=    -407.9483947     t=   649902.0
Qu     159667 E=     -401.1547364240 steps=  383 RMS= 0.94987E-03 Markov E=    -407.9483947     t=   649903.0
Qu     159668 E=     -402.5067935537 steps=  440 RMS= 0.94772E-03 Markov E=    -407.9483947     t=   649904.3
Qu     159669 E=     -401.1547274042 steps=  427 RMS= 0.99099E-03 Markov E=    -407.9483947     t=   649905.5
Qu     159670 E=     -392.1192296616 steps=  705 RMS= 0.87073E-03 Markov E=    -407.9483947     t=   649907.9
Qu     159671 E=     -407.9483861808 steps=  308 RMS= 0.98244E-03 Markov E=    -407.9483947     t=   649908.7
Qu     159672 E=     -400.1619012541 steps=  422 RMS= 0.74420E-03 Markov E=    -407.9483862     t=   649909.8
Qu     159673 E=     -411.0197612055 steps=  694 RMS= 0.85448E-03 Markov E=    -407.9483862     t=   649912.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159674  did not converge
Qu     159674 E=     -389.6040915109 steps=  952 RMS= 0.50901E-02 Markov E=    -411.0197612     t=   649915.9
Qu     159675 E=     -400.4109969857 steps=  521 RMS= 0.95309E-03 Markov E=    -411.0197612     t=   649917.5
Qu     159676 E=     -411.0197245646 steps=  326 RMS= 0.95013E-03 Markov E=    -411.0197612     t=   649918.4
Qu     159677 E=     -411.0197265229 steps=  379 RMS= 0.92570E-03 Markov E=    -411.0197246     t=   649919.4
Qu     159678 E=     -400.8261265112 steps=  362 RMS= 0.82882E-03 Markov E=    -411.0197265     t=   649920.3
Qu     159679 E=     -391.5792443564 steps=  714 RMS= 0.95273E-03 Markov E=    -411.0197265     t=   649922.8
Qu     159680 E=     -411.0197470684 steps=  342 RMS= 0.97492E-03 Markov E=    -411.0197265     t=   649923.7
Qu     159681 E=     -406.3175949424 steps=  401 RMS= 0.95136E-03 Markov E=    -411.0197471     t=   649924.8
Qu     159682 E=     -409.6451755529 steps=  760 RMS= 0.86633E-03 Markov E=    -411.0197471     t=   649927.4
Qu     159683 E=     -390.8991971586 steps=  752 RMS= 0.97297E-03 Markov E=    -411.0197471     t=   649930.0
Qu     159684 E=     -390.4557192271 steps=  909 RMS= 0.94337E-03 Markov E=    -411.0197471     t=   649933.3
Qu     159685 E=     -411.0196848447 steps=  345 RMS= 0.97349E-03 Markov E=    -411.0197471     t=   649934.2
Qu     159686 E=     -381.6106135225 steps=  783 RMS= 0.90001E-03 Markov E=    -411.0196848     t=   649937.0
Qu     159687 E=     -411.0197198484 steps=  341 RMS= 0.96471E-03 Markov E=    -411.0196848     t=   649937.9
Qu     159688 E=     -387.5865479679 steps=  771 RMS= 0.85033E-03 Markov E=    -411.0197198     t=   649940.6
Qu     159689 E=     -411.0197483202 steps=  355 RMS= 0.92443E-03 Markov E=    -411.0197198     t=   649941.6
Qu     159690 E=     -411.0197482761 steps=  301 RMS= 0.79130E-03 Markov E=    -411.0197483     t=   649942.3
Qu     159691 E=     -406.3175649318 steps=  406 RMS= 0.95053E-03 Markov E=    -411.0197483     t=   649943.5
Qu     159692 E=     -400.3211321718 steps=  377 RMS= 0.97550E-03 Markov E=    -411.0197483     t=   649944.5
Qu     159693 E=     -411.0197675756 steps=  534 RMS= 0.91011E-03 Markov E=    -411.0197483     t=   649946.2
Qu     159694 E=     -386.0202512908 steps= 1046 RMS= 0.99197E-03 Markov E=    -411.0197676     t=   649950.0
Qu     159695 E=     -406.3234571269 steps=  515 RMS= 0.99620E-03 Markov E=    -411.0197676     t=   649951.5
Qu     159696 E=     -392.1391569818 steps=  507 RMS= 0.97933E-03 Markov E=    -411.0197676     t=   649953.1
Qu     159697 E=     -396.8957010615 steps=  615 RMS= 0.72083E-03 Markov E=    -411.0197676     t=   649955.1
Qu     159698 E=     -392.0921903850 steps=  466 RMS= 0.96196E-03 Markov E=    -411.0197676     t=   649956.5
Qu     159699 E=     -411.0197684819 steps=  469 RMS= 0.81527E-03 Markov E=    -411.0197676     t=   649957.8
Qu     159700 E=     2925.5129177673 steps=  795 RMS= 0.91888E-03 Markov E=    -411.0197685     t=   649960.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     159701 E=     -394.0174644418 steps=  681 RMS= 0.91676E-03 Markov E=    -411.0197685     t=   649963.0
Qu     159702 E=     -411.0197634215 steps=  455 RMS= 0.89585E-03 Markov E=    -411.0197685     t=   649964.4
Qu     159703 E=     -387.7355869845 steps=  514 RMS= 0.93971E-03 Markov E=    -411.0197634     t=   649965.9
Qu     159704 E=     -400.6036187595 steps=  534 RMS= 0.69362E-03 Markov E=    -411.0197634     t=   649967.6
Qu     159705 E=     -400.8261203819 steps=  406 RMS= 0.84901E-03 Markov E=    -411.0197634     t=   649968.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159706  did not converge
Qu     159706 E=   407359.0485760039 steps= 8001 RMS= 0.25352E-02 Markov E=    -411.0197634     t=   650005.1
Qu     159707 E=     -406.3175988371 steps=  452 RMS= 0.93535E-03 Markov E=    -411.0197634     t=   650006.4
Qu     159708 E=     -411.0541471253 steps=  786 RMS= 0.81372E-03 Markov E=    -411.0197634     t=   650009.1
Qu     159709 E=     -406.3175697597 steps=  604 RMS= 0.98329E-03 Markov E=    -411.0541471     t=   650011.1
Qu     159710 E=     -392.0872668920 steps=  683 RMS= 0.81628E-03 Markov E=    -411.0541471     t=   650013.4
Qu     159711 E=     -411.0197342794 steps=  462 RMS= 0.94220E-03 Markov E=    -411.0541471     t=   650014.7
Qu     159712 E=     -402.8856934047 steps=  670 RMS= 0.94872E-03 Markov E=    -411.0197343     t=   650017.0
Qu     159713 E=     -406.3175924133 steps=  495 RMS= 0.84766E-03 Markov E=    -411.0197343     t=   650018.5
Qu     159714 E=     -406.3175836511 steps=  370 RMS= 0.90541E-03 Markov E=    -411.0197343     t=   650019.5
Qu     159715 E=     -402.7453973958 steps=  641 RMS= 0.86581E-03 Markov E=    -411.0197343     t=   650021.6
Qu     159716 E=     -411.0197979252 steps=  602 RMS= 0.91302E-03 Markov E=    -411.0197343     t=   650023.6
Qu     159717 E=     -411.0197463527 steps=  376 RMS= 0.85833E-03 Markov E=    -411.0197979     t=   650024.6
Qu     159718 E=     -406.3175828701 steps=  435 RMS= 0.90047E-03 Markov E=    -411.0197464     t=   650025.9
Qu     159719 E=     -406.3175399403 steps=  381 RMS= 0.95160E-03 Markov E=    -411.0197464     t=   650026.9
Qu     159720 E=     -411.0197241029 steps=  435 RMS= 0.77995E-03 Markov E=    -411.0197464     t=   650028.2
Qu     159721 E=     -411.0197566714 steps=  714 RMS= 0.98910E-03 Markov E=    -411.0197241     t=   650030.6
Qu     159722 E=     -411.0197599349 steps=  348 RMS= 0.80910E-03 Markov E=    -411.0197567     t=   650031.5
Qu     159723 E=     -411.0197428468 steps=  657 RMS= 0.96576E-03 Markov E=    -411.0197599     t=   650033.7
Qu     159724 E=     -411.0197438378 steps=  356 RMS= 0.88922E-03 Markov E=    -411.0197428     t=   650034.7
Qu     159725 E=     -385.9244661038 steps=  725 RMS= 0.69528E-03 Markov E=    -411.0197438     t=   650037.1
Qu     159726 E=     -397.5043198908 steps=  649 RMS= 0.88947E-03 Markov E=    -411.0197438     t=   650039.3
Qu     159727 E=     2974.0822031173 steps=  621 RMS= 0.82042E-03 Markov E=    -411.0197438     t=   650041.4
Qu     159728 E=     -411.0197608181 steps=  816 RMS= 0.78685E-03 Markov E=    -411.0197438     t=   650044.3
Qu     159729 E=     -411.0197418905 steps=  373 RMS= 0.92881E-03 Markov E=    -411.0197608     t=   650045.3
Qu     159730 E=     -403.8937430455 steps=  779 RMS= 0.88699E-03 Markov E=    -411.0197419     t=   650048.0
Qu     159731 E=     -397.8057573125 steps=  676 RMS= 0.99533E-03 Markov E=    -411.0197419     t=   650050.2
Qu     159732 E=     -384.4496198448 steps=  453 RMS= 0.89534E-03 Markov E=    -411.0197419     t=   650051.5
Qu     159733 E=     -402.1077089342 steps=  787 RMS= 0.83508E-03 Markov E=    -411.0197419     t=   650054.3
Qu     159734 E=     -398.3534677242 steps=  521 RMS= 0.95619E-03 Markov E=    -411.0197419     t=   650055.9
Qu     159735 E=     -406.3175528861 steps=  358 RMS= 0.97207E-03 Markov E=    -411.0197419     t=   650056.9
Qu     159736 E=     -406.5828775098 steps=  444 RMS= 0.84725E-03 Markov E=    -411.0197419     t=   650058.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159737  did not converge
Qu     159737 E=   557870.4454143252 steps= 4430 RMS= 0.13256E-01 Markov E=    -411.0197419     t=   650078.2
Qu     159738 E=     -403.0578549244 steps= 1274 RMS= 0.96713E-03 Markov E=    -411.0197419     t=   650082.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159739  did not converge
Qu     159739 E=  2878736.2461884480 steps= 9206 RMS= 0.82721E-01 Markov E=    -411.0197419     t=   650124.0
Qu     159740 E=     -400.8261054815 steps=  376 RMS= 0.97310E-03 Markov E=    -411.0197419     t=   650125.0
Qu     159741 E=     -408.3514000862 steps=  440 RMS= 0.93719E-03 Markov E=    -411.0197419     t=   650126.3
Qu     159742 E=     -406.3175779435 steps=  593 RMS= 0.93487E-03 Markov E=    -411.0197419     t=   650128.2
Qu     159743 E=     -411.0197535417 steps=  674 RMS= 0.96035E-03 Markov E=    -411.0197419     t=   650130.5
Qu     159744 E=     3290.0980756887 steps=  687 RMS= 0.82782E-03 Markov E=    -411.0197535     t=   650132.8
Qu     159745 E=     -396.4237081512 steps=  512 RMS= 0.99131E-03 Markov E=    -411.0197535     t=   650134.4
Qu     159746 E=     -411.0197619866 steps=  624 RMS= 0.98019E-03 Markov E=    -411.0197535     t=   650136.5
Qu     159747 E=     -394.8913473380 steps=  591 RMS= 0.92096E-03 Markov E=    -411.0197620     t=   650138.5
Qu     159748 E=     -411.0197545948 steps=  664 RMS= 0.98429E-03 Markov E=    -411.0197620     t=   650140.7
Qu     159749 E=     2939.2379055547 steps=  873 RMS= 0.67123E-03 Markov E=    -411.0197546     t=   650143.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159750  did not converge
Qu     159750 E=     1882.3356421558 steps=  108 RMS=  20282.     Markov E=    -411.0197546     t=   650144.9
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle60.196 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     159751 E=     -403.1197943342 steps=  435 RMS= 0.99349E-03 Markov E=    -411.0197546     t=   650146.1
Qu     159752 E=     -399.0357949849 steps=  656 RMS= 0.55666E-03 Markov E=    -403.1197943     t=   650148.3
Qu     159753 E=     -398.8179343508 steps=  460 RMS= 0.82914E-03 Markov E=    -403.1197943     t=   650149.7
Qu     159754 E=     -403.1197532550 steps=  324 RMS= 0.87050E-03 Markov E=    -403.1197943     t=   650150.6
Qu     159755 E=     -411.0197476968 steps=  687 RMS= 0.84373E-03 Markov E=    -403.1197533     t=   650152.9
Qu     159756 E=     -406.3175731221 steps=  422 RMS= 0.90011E-03 Markov E=    -411.0197477     t=   650154.2
Qu     159757 E=     -406.3175844617 steps=  421 RMS= 0.79499E-03 Markov E=    -411.0197477     t=   650155.4
Qu     159758 E=     -411.0197743548 steps=  720 RMS= 0.93869E-03 Markov E=    -411.0197477     t=   650157.9
Qu     159759 E=     -400.8261001753 steps=  347 RMS= 0.86062E-03 Markov E=    -411.0197744     t=   650158.8
Qu     159760 E=     -406.5828837926 steps=  414 RMS= 0.85071E-03 Markov E=    -411.0197744     t=   650159.9
Qu     159761 E=     -411.0197499584 steps=  391 RMS= 0.81893E-03 Markov E=    -411.0197744     t=   650161.0
Qu     159762 E=     -411.0197478205 steps=  329 RMS= 0.86108E-03 Markov E=    -411.0197500     t=   650161.9
Qu     159763 E=     -411.0197527159 steps=  366 RMS= 0.92590E-03 Markov E=    -411.0197478     t=   650162.8
Qu     159764 E=     -406.3175633509 steps=  386 RMS= 0.87400E-03 Markov E=    -411.0197527     t=   650163.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159765  did not converge
Qu     159765 E=  1014865.5647354970 steps= 8996 RMS= 0.17339E-01 Markov E=    -411.0197527     t=   650204.7
Qu     159766 E=     -406.3175685852 steps=  427 RMS= 0.99864E-03 Markov E=    -411.0197527     t=   650205.9
Qu     159767 E=     -406.3175693782 steps=  418 RMS= 0.79790E-03 Markov E=    -411.0197527     t=   650207.1
Qu     159768 E=     -411.0197377175 steps=  339 RMS= 0.82275E-03 Markov E=    -411.0197527     t=   650208.0
Qu     159769 E=     -411.0197322334 steps=  330 RMS= 0.98272E-03 Markov E=    -411.0197377     t=   650208.8
Qu     159770 E=     -411.0197530339 steps=  345 RMS= 0.85075E-03 Markov E=    -411.0197322     t=   650209.7
Qu     159771 E=     -406.3175663108 steps=  391 RMS= 0.86318E-03 Markov E=    -411.0197530     t=   650210.8
Qu     159772 E=     -406.5835173420 steps=  553 RMS= 0.93514E-03 Markov E=    -411.0197530     t=   650212.5
Qu     159773 E=     -411.0197234474 steps=  327 RMS= 0.97427E-03 Markov E=    -411.0197530     t=   650213.4
Qu     159774 E=     -411.3408448155 steps=  730 RMS= 0.96597E-03 Markov E=    -411.0197234     t=   650215.8
Qu     159775 E=     -392.1634777611 steps=  869 RMS= 0.94052E-03 Markov E=    -411.3408448     t=   650218.9
Qu     159776 E=     -411.3729812863 steps=  345 RMS= 0.91032E-03 Markov E=    -411.3408448     t=   650219.9
Qu     159777 E=     -386.9813649272 steps=  595 RMS= 0.96348E-03 Markov E=    -411.3729813     t=   650221.8
Qu     159778 E=     -399.0272259378 steps=  551 RMS= 0.91679E-03 Markov E=    -411.3729813     t=   650223.6
Qu     159779 E=     -411.3733870927 steps=  806 RMS= 0.98446E-03 Markov E=    -411.3729813     t=   650226.4
Qu     159780 E=     -400.0441871491 steps=  724 RMS= 0.66898E-03 Markov E=    -411.3733871     t=   650228.9
Qu     159781 E=     -389.4927622642 steps=  595 RMS= 0.94819E-03 Markov E=    -411.3733871     t=   650230.8
Qu     159782 E=     -411.3729582644 steps=  364 RMS= 0.85984E-03 Markov E=    -411.3733871     t=   650231.8
Qu     159783 E=     -406.5828276898 steps=  457 RMS= 0.83308E-03 Markov E=    -411.3729583     t=   650233.1
Qu     159784 E=     1573.2952078879 steps=  690 RMS= 0.70131E-03 Markov E=    -411.3729583     t=   650235.4
Qu     159785 E=     -411.3729814489 steps=  409 RMS= 0.91542E-03 Markov E=    -411.3729583     t=   650236.6
Qu     159786 E=     -406.5828777127 steps=  409 RMS= 0.91546E-03 Markov E=    -411.3729814     t=   650237.7
Qu     159787 E=     -400.9699557475 steps=  446 RMS= 0.94182E-03 Markov E=    -411.3729814     t=   650239.0
Qu     159788 E=     -411.3729715334 steps=  389 RMS= 0.92669E-03 Markov E=    -411.3729814     t=   650240.1
Qu     159789 E=     -407.1357677143 steps=  333 RMS= 0.82255E-03 Markov E=    -411.3729715     t=   650241.0
Qu     159790 E=     -406.5828369172 steps=  453 RMS= 0.99308E-03 Markov E=    -411.3729715     t=   650242.3
Qu     159791 E=     -411.3729854352 steps=  355 RMS= 0.91426E-03 Markov E=    -411.3729715     t=   650243.2
Qu     159792 E=     -389.2567041594 steps=  747 RMS= 0.91276E-03 Markov E=    -411.3729854     t=   650245.7
Qu     159793 E=     -406.5827926457 steps=  682 RMS= 0.99401E-03 Markov E=    -411.3729854     t=   650248.1
Qu     159794 E=     -411.3974097734 steps=  897 RMS= 0.62055E-03 Markov E=    -411.3729854     t=   650251.2
Qu     159795 E=     2107.2589442643 steps=  549 RMS= 0.74797E-03 Markov E=    -411.3974098     t=   650252.9
Qu     159796 E=     -411.3959273904 steps=  806 RMS= 0.78860E-03 Markov E=    -411.3974098     t=   650255.8
Qu     159797 E=     -411.3730387396 steps=  666 RMS= 0.97355E-03 Markov E=    -411.3959274     t=   650258.0
Qu     159798 E=     -384.7105515233 steps=  810 RMS= 0.99632E-03 Markov E=    -411.3730387     t=   650260.9
Qu     159799 E=     -411.3729722735 steps=  414 RMS= 0.98250E-03 Markov E=    -411.3730387     t=   650262.0
Qu     159800 E=     -398.2896203254 steps=  703 RMS= 0.96318E-03 Markov E=    -411.3729723     t=   650264.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     159801 E=     -395.6087830887 steps=  880 RMS= 0.83352E-03 Markov E=    -411.3729723     t=   650267.7
Qu     159802 E=     -406.9126804873 steps=  489 RMS= 0.81465E-03 Markov E=    -411.3729723     t=   650269.2
Qu     159803 E=     -402.6277008759 steps=  519 RMS= 0.96603E-03 Markov E=    -411.3729723     t=   650270.8
Qu     159804 E=     -401.5096123711 steps=  618 RMS= 0.93215E-03 Markov E=    -411.3729723     t=   650272.9
Qu     159805 E=     -406.5828627498 steps=  414 RMS= 0.95054E-03 Markov E=    -411.3729723     t=   650274.0
Qu     159806 E=     -387.5821289126 steps=  678 RMS= 0.90258E-03 Markov E=    -411.3729723     t=   650276.3
Qu     159807 E=     -411.3729722559 steps=  392 RMS= 0.95878E-03 Markov E=    -411.3729723     t=   650277.4
Qu     159808 E=     -406.5828361341 steps=  526 RMS= 0.91941E-03 Markov E=    -411.3729723     t=   650279.1
Qu     159809 E=     -406.5828769345 steps=  431 RMS= 0.93143E-03 Markov E=    -411.3729723     t=   650280.3
Qu     159810 E=     -411.3729608650 steps=  352 RMS= 0.87302E-03 Markov E=    -411.3729723     t=   650281.3
Qu     159811 E=     -390.6082084014 steps=  611 RMS= 0.94220E-03 Markov E=    -411.3729609     t=   650283.3
Qu     159812 E=     -400.9699568210 steps=  491 RMS= 0.90086E-03 Markov E=    -411.3729609     t=   650284.8
Qu     159813 E=     -410.7749212686 steps=  428 RMS= 0.89873E-03 Markov E=    -411.3729609     t=   650286.0
Qu     159814 E=     -406.9126643204 steps=  442 RMS= 0.86078E-03 Markov E=    -411.3729609     t=   650287.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159815  did not converge
Qu     159815 E=   551706.5594065895 steps=  184 RMS=  21649.     Markov E=    -411.3729609     t=   650288.5
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     159816 E=     -392.7347712346 steps=  725 RMS= 0.86713E-03 Markov E=    -411.3729609     t=   650291.0
Qu     159817 E=     -390.8561042934 steps=  640 RMS= 0.99106E-03 Markov E=    -411.3729609     t=   650293.1
Qu     159818 E=     -411.3729841259 steps=  582 RMS= 0.95505E-03 Markov E=    -411.3729609     t=   650295.1
Qu     159819 E=     -411.3729735480 steps=  408 RMS= 0.98057E-03 Markov E=    -411.3729841     t=   650296.2
Qu     159820 E=     -406.5828454157 steps=  420 RMS= 0.72621E-03 Markov E=    -411.3729735     t=   650297.4
Qu     159821 E=     -406.5828604026 steps=  620 RMS= 0.96830E-03 Markov E=    -411.3729735     t=   650299.5
Qu     159822 E=     -404.8884677940 steps=  415 RMS= 0.93690E-03 Markov E=    -411.3729735     t=   650300.6
Qu     159823 E=     -411.3729610153 steps=  357 RMS= 0.90138E-03 Markov E=    -411.3729735     t=   650301.6
Qu     159824 E=     2978.5893448864 steps=  641 RMS= 0.87495E-03 Markov E=    -411.3729610     t=   650303.7
Qu     159825 E=     -411.3729566500 steps=  354 RMS= 0.95953E-03 Markov E=    -411.3729610     t=   650304.7
Qu     159826 E=     -400.7881181765 steps=  715 RMS= 0.92895E-03 Markov E=    -411.3729567     t=   650307.1
Qu     159827 E=     -411.4609379563 steps=  842 RMS= 0.75291E-03 Markov E=    -411.3729567     t=   650310.1
Qu     159828 E=     -410.7749029804 steps=  389 RMS= 0.91857E-03 Markov E=    -411.4609380     t=   650311.2
Qu     159829 E=     -394.6346353441 steps=  531 RMS= 0.74266E-03 Markov E=    -410.7749030     t=   650312.8
Qu     159830 E=     -410.7748968331 steps=  402 RMS= 0.93613E-03 Markov E=    -410.7749030     t=   650314.0
Qu     159831 E=     -406.9126671474 steps=  560 RMS= 0.83848E-03 Markov E=    -410.7748968     t=   650315.8
Qu     159832 E=     -396.5025643154 steps=  507 RMS= 0.99168E-03 Markov E=    -410.7748968     t=   650317.3
Qu     159833 E=     -410.7749267594 steps=  448 RMS= 0.58880E-03 Markov E=    -410.7748968     t=   650318.6
Qu     159834 E=     -406.9126902261 steps=  479 RMS= 0.99624E-03 Markov E=    -410.7749268     t=   650320.0
Qu     159835 E=     -406.9126612799 steps=  627 RMS= 0.85269E-03 Markov E=    -410.7749268     t=   650322.1
Qu     159836 E=     -406.9126761515 steps=  558 RMS= 0.75840E-03 Markov E=    -410.7749268     t=   650323.9
Qu     159837 E=     -393.1314666611 steps=  702 RMS= 0.86241E-03 Markov E=    -410.7749268     t=   650326.2
Qu     159838 E=     -396.3396312934 steps=  720 RMS= 0.98687E-03 Markov E=    -410.7749268     t=   650328.7
Qu     159839 E=     -396.6724657363 steps=  672 RMS= 0.83328E-03 Markov E=    -410.7749268     t=   650330.9
Qu     159840 E=     -392.1479884042 steps=  541 RMS= 0.78674E-03 Markov E=    -410.7749268     t=   650332.6
Qu     159841 E=     -410.7749332010 steps=  434 RMS= 0.82911E-03 Markov E=    -410.7749268     t=   650333.9
Qu     159842 E=     -384.2658491633 steps=  552 RMS= 0.97330E-03 Markov E=    -410.7749332     t=   650335.6
Qu     159843 E=     -410.7749302750 steps=  438 RMS= 0.88328E-03 Markov E=    -410.7749332     t=   650336.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159844  did not converge
Qu     159844 E=   557865.6373525134 steps= 4434 RMS= 0.84548E-02 Markov E=    -410.7749303     t=   650356.8
Qu     159845 E=     -406.9126636336 steps=  527 RMS= 0.98428E-03 Markov E=    -410.7749303     t=   650358.4
WARNING - Quench  159846  did not converge
Qu     159846 E=   940239.7239286789 steps=10000 RMS=  4.0035     Markov E=    -410.7749303     t=   650403.9
Qu     159847 E=     -410.7749346788 steps=  465 RMS= 0.83678E-03 Markov E=    -410.7749303     t=   650405.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159848  did not converge
Qu     159848 E=  1014865.7020714300 steps= 9372 RMS= 0.31778E-01 Markov E=    -410.7749347     t=   650447.7
Qu     159849 E=     -406.9126836517 steps=  415 RMS= 0.78723E-03 Markov E=    -410.7749347     t=   650448.8
Qu     159850 E=     -402.6230759275 steps=  425 RMS= 0.71581E-03 Markov E=    -406.9126837     t=   650450.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     159851 E=     -406.8706209270 steps=  676 RMS= 0.82870E-03 Markov E=    -406.9126837     t=   650452.3
Qu     159852 E=     -406.9126822545 steps=  504 RMS= 0.86423E-03 Markov E=    -406.8706209     t=   650453.9
Qu     159853 E=     -406.9126862559 steps=  452 RMS= 0.98259E-03 Markov E=    -406.9126823     t=   650455.2
Qu     159854 E=     -398.1124353343 steps=  717 RMS= 0.70534E-03 Markov E=    -406.9126863     t=   650457.7
Qu     159855 E=     -386.0941946971 steps=  602 RMS= 0.99159E-03 Markov E=    -406.9126863     t=   650459.7
Qu     159856 E=     -410.7749257120 steps=  389 RMS= 0.89420E-03 Markov E=    -406.9126863     t=   650460.8
Qu     159857 E=     -410.7749067058 steps=  373 RMS= 0.95291E-03 Markov E=    -410.7749257     t=   650461.9
Qu     159858 E=     -406.9126701104 steps=  517 RMS= 0.81040E-03 Markov E=    -410.7749067     t=   650463.5
Qu     159859 E=     -410.7749021206 steps=  356 RMS= 0.87942E-03 Markov E=    -410.7749067     t=   650464.4
Qu     159860 E=     -397.9270967444 steps=  470 RMS= 0.79786E-03 Markov E=    -410.7749021     t=   650465.9
Qu     159861 E=     -388.9363632181 steps=  707 RMS= 0.98477E-03 Markov E=    -410.7749021     t=   650468.3
Qu     159862 E=     -410.7749078770 steps=  341 RMS= 0.87548E-03 Markov E=    -410.7749021     t=   650469.2
Qu     159863 E=     -406.9126442790 steps=  468 RMS= 0.82330E-03 Markov E=    -410.7749079     t=   650470.6
Qu     159864 E=     -410.7748974687 steps=  378 RMS= 0.91316E-03 Markov E=    -410.7749079     t=   650471.6
Qu     159865 E=     -391.9054507648 steps=  416 RMS= 0.87498E-03 Markov E=    -410.7748975     t=   650472.8
Qu     159866 E=     -401.4041913713 steps=  521 RMS= 0.81654E-03 Markov E=    -410.7748975     t=   650474.4
Qu     159867 E=     -406.9126725621 steps=  534 RMS= 0.93368E-03 Markov E=    -410.7748975     t=   650476.1
Qu     159868 E=     -410.7749050247 steps=  314 RMS= 0.86080E-03 Markov E=    -410.7748975     t=   650476.9
Qu     159869 E=     -399.0901910706 steps=  468 RMS= 0.89875E-03 Markov E=    -410.7749050     t=   650478.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159870  did not converge
Qu     159870 E=   563076.2203520816 steps= 7743 RMS= 0.36957E-01 Markov E=    -410.7749050     t=   650513.2
Qu     159871 E=     -397.3557673727 steps=  820 RMS= 0.84980E-03 Markov E=    -410.7749050     t=   650516.1
Qu     159872 E=     -406.9126698363 steps=  508 RMS= 0.92561E-03 Markov E=    -410.7749050     t=   650517.7
Qu     159873 E=     -406.9126949584 steps=  546 RMS= 0.99241E-03 Markov E=    -410.7749050     t=   650519.4
Qu     159874 E=     -399.0901801830 steps=  391 RMS= 0.77396E-03 Markov E=    -410.7749050     t=   650520.4
Qu     159875 E=     -406.9126638976 steps=  587 RMS= 0.88702E-03 Markov E=    -410.7749050     t=   650522.3
Qu     159876 E=     -396.3161469449 steps=  497 RMS= 0.97289E-03 Markov E=    -410.7749050     t=   650523.8
Qu     159877 E=     -406.9126935650 steps=  585 RMS= 0.99261E-03 Markov E=    -410.7749050     t=   650525.7
Qu     159878 E=     -391.4516973156 steps=  683 RMS= 0.79293E-03 Markov E=    -410.7749050     t=   650528.0
Qu     159879 E=     -401.4041648417 steps=  650 RMS= 0.88473E-03 Markov E=    -410.7749050     t=   650530.2
Qu     159880 E=     -410.4261247640 steps=  392 RMS= 0.92654E-03 Markov E=    -410.7749050     t=   650531.2
Qu     159881 E=     -406.9126688279 steps=  497 RMS= 0.99495E-03 Markov E=    -410.7749050     t=   650532.7
Qu     159882 E=     -410.7749226646 steps=  307 RMS= 0.92725E-03 Markov E=    -410.7749050     t=   650533.5
Qu     159883 E=     -410.7749202782 steps=  354 RMS= 0.82751E-03 Markov E=    -410.7749227     t=   650534.5
Qu     159884 E=     -406.9126633638 steps=  406 RMS= 0.88727E-03 Markov E=    -410.7749203     t=   650535.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159885  did not converge
Qu     159885 E=     -397.2164395944 steps=  993 RMS= 0.47466E-01 Markov E=    -410.7749203     t=   650539.4
Qu     159886 E=     -404.8884388273 steps=  370 RMS= 0.97748E-03 Markov E=    -410.7749203     t=   650540.4
Qu     159887 E=     -406.9126708009 steps=  424 RMS= 0.88719E-03 Markov E=    -410.7749203     t=   650541.6
Qu     159888 E=     -396.6825971593 steps=  858 RMS= 0.82236E-03 Markov E=    -410.7749203     t=   650544.6
Qu     159889 E=     -406.9126819870 steps=  584 RMS= 0.88038E-03 Markov E=    -410.7749203     t=   650546.5
Qu     159890 E=     -410.7749260311 steps=  430 RMS= 0.86425E-03 Markov E=    -410.7749203     t=   650547.7
Qu     159891 E=     -410.7749198495 steps=  342 RMS= 0.90410E-03 Markov E=    -410.7749260     t=   650548.6
Qu     159892 E=     -406.9190433116 steps=  607 RMS= 0.99187E-03 Markov E=    -410.7749198     t=   650550.5
Qu     159893 E=     2085.7154068351 steps=  479 RMS= 0.72518E-03 Markov E=    -410.7749198     t=   650551.9
Qu     159894 E=     -411.3729834983 steps=  409 RMS= 0.94190E-03 Markov E=    -410.7749198     t=   650553.0
Qu     159895 E=     -411.0197491645 steps=  817 RMS= 0.69346E-03 Markov E=    -411.3729835     t=   650555.9
Qu     159896 E=     -411.0197137130 steps=  322 RMS= 0.91832E-03 Markov E=    -411.0197492     t=   650556.8
Qu     159897 E=     -394.8282688067 steps=  703 RMS= 0.91525E-03 Markov E=    -411.0197137     t=   650559.1
Qu     159898 E=     -393.6214941035 steps=  578 RMS= 0.75911E-03 Markov E=    -411.0197137     t=   650561.0
Qu     159899 E=     -404.4903166071 steps=  338 RMS= 0.88557E-03 Markov E=    -411.0197137     t=   650561.9
WARNING - Quench  159900  did not converge
Qu     159900 E=  2740821.1446748470 steps=10000 RMS=  5.2911     Markov E=    -411.0197137     t=   650606.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     159901 E=     -411.0197596788 steps=  783 RMS= 0.86725E-03 Markov E=    -411.0197137     t=   650609.5
Qu     159902 E=     -373.7624596992 steps=  746 RMS= 0.98773E-03 Markov E=    -411.0197597     t=   650612.0
Qu     159903 E=     -406.3175910429 steps=  468 RMS= 0.73942E-03 Markov E=    -411.0197597     t=   650613.4
Qu     159904 E=     -406.3175745203 steps=  405 RMS= 0.95159E-03 Markov E=    -411.0197597     t=   650614.6
Qu     159905 E=     -395.2175698405 steps=  566 RMS= 0.82296E-03 Markov E=    -411.0197597     t=   650616.4
Qu     159906 E=     -406.3175946182 steps=  434 RMS= 0.89195E-03 Markov E=    -411.0197597     t=   650617.6
WARNING - Quench  159907  did not converge
Qu     159907 E=  2878736.2584477000 steps=10000 RMS= 0.24601     Markov E=    -411.0197597     t=   650662.8
Qu     159908 E=     -411.0197337448 steps=  341 RMS= 0.96624E-03 Markov E=    -411.0197597     t=   650663.7
Qu     159909 E=     -411.0197446769 steps=  394 RMS= 0.97035E-03 Markov E=    -411.0197337     t=   650664.8
Qu     159910 E=     -402.9994736458 steps=  698 RMS= 0.91237E-03 Markov E=    -411.0197447     t=   650667.2
Qu     159911 E=     -411.0197180840 steps=  300 RMS= 0.93103E-03 Markov E=    -411.0197447     t=   650667.9
Qu     159912 E=     -401.5117918213 steps=  457 RMS= 0.84921E-03 Markov E=    -411.0197181     t=   650669.3
Qu     159913 E=     -405.4887005433 steps=  913 RMS= 0.91635E-03 Markov E=    -411.0197181     t=   650672.5
Qu     159914 E=     -411.0197604288 steps=  594 RMS= 0.87049E-03 Markov E=    -411.0197181     t=   650674.5
Qu     159915 E=     -382.2895536898 steps=  857 RMS= 0.89966E-03 Markov E=    -411.0197604     t=   650677.5
Qu     159916 E=     -401.5697711372 steps=  373 RMS= 0.98168E-03 Markov E=    -411.0197604     t=   650678.5
Qu     159917 E=     -400.8263340318 steps=  469 RMS= 0.89807E-03 Markov E=    -411.0197604     t=   650679.9
Qu     159918 E=     -411.0197157136 steps=  404 RMS= 0.98835E-03 Markov E=    -411.0197604     t=   650681.0
Qu     159919 E=     -411.0197466443 steps=  353 RMS= 0.98403E-03 Markov E=    -411.0197157     t=   650681.9
Qu     159920 E=     -411.0046644042 steps=  810 RMS= 0.85099E-03 Markov E=    -411.0197466     t=   650684.8
Qu     159921 E=     -411.0197246005 steps=  396 RMS= 0.94686E-03 Markov E=    -411.0046644     t=   650685.9
Qu     159922 E=     -407.9483986734 steps=  570 RMS= 0.91595E-03 Markov E=    -411.0197246     t=   650687.7
Qu     159923 E=     -411.0197544287 steps=  347 RMS= 0.84540E-03 Markov E=    -411.0197246     t=   650688.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  159924  did not converge
Qu     159924 E=   919924.9159069207 steps= 9799 RMS= 0.13655E-01 Markov E=    -411.0197544     t=   650732.4
Qu     159925 E=     -411.0515613340 steps=  827 RMS= 0.99096E-03 Markov E=    -411.0197544     t=   650735.4
Qu     159926 E=     -411.0197266573 steps=  341 RMS= 0.99436E-03 Markov E=    -411.0515613     t=   650736.2
Qu     159927 E=     -406.3175618399 steps=  457 RMS= 0.94146E-03 Markov E=    -411.0197267     t=   650737.6
Qu     159928 E=     -406.5828696389 steps=  545 RMS= 0.98859E-03 Markov E=    -411.0197267     t=   650739.3
Qu     159929 E=     -402.9393066070 steps=  456 RMS= 0.97503E-03 Markov E=    -411.0197267     t=   650740.6
Qu     159930 E=     -411.0197340665 steps=  374 RMS= 0.90651E-03 Markov E=    -411.0197267     t=   650741.6
Qu     159931 E=     -406.5828516689 steps=  540 RMS= 0.91651E-03 Markov E=    -411.0197341     t=   650743.3
Qu     159932 E=     -399.2634874982 steps=  518 RMS= 0.93267E-03 Markov E=    -411.0197341     t=   650744.9
Qu     159933 E=     -411.0197528532 steps=  468 RMS= 0.78609E-03 Markov E=    -411.0197341     t=   650746.3
Qu     159934 E=     -395.3148980713 steps=  718 RMS= 0.94240E-03 Markov E=    -411.0197529     t=   650748.7
Qu     159935 E=     -406.3175762076 steps=  448 RMS= 0.82989E-03 Markov E=    -411.0197529     t=   650750.0
Qu     159936 E=     -411.0197510209 steps=  360 RMS= 0.85404E-03 Markov E=    -411.0197529     t=   650751.0
Qu     159937 E=     -406.3272185386 steps=  643 RMS= 0.98857E-03 Markov E=    -411.0197510     t=   650753.1
Qu     159938 E=     -400.6531305673 steps=  466 RMS= 0.77210E-03 Markov E=    -411.0197510     t=   650754.5
Qu     159939 E=     -393.7855482397 steps=  458 RMS= 0.92475E-03 Markov E=    -411.0197510     t=   650755.8
Qu     159940 E=     -406.5828674620 steps=  414 RMS= 0.95371E-03 Markov E=    -411.0197510     t=   650757.0
Qu     159941 E=     -406.3175867402 steps=  512 RMS= 0.87358E-03 Markov E=    -411.0197510     t=   650758.5
Qu     159942 E=     -411.0197547838 steps=  518 RMS= 0.92822E-03 Markov E=    -411.0197510     t=   650760.1
Qu     159943 E=     -400.8261142055 steps=  681 RMS= 0.96446E-03 Markov E=    -411.0197548     t=   650762.4
Qu     159944 E=     -400.8261215881 steps=  361 RMS= 0.88251E-03 Markov E=    -411.0197548     t=   650763.4
Qu     159945 E=     2976.8316554635 steps=  681 RMS= 0.92109E-03 Markov E=    -411.0197548     t=   650765.7
Qu     159946 E=     -400.5558859141 steps=  371 RMS= 0.73079E-03 Markov E=    -411.0197548     t=   650766.7
Qu     159947 E=     -406.5828616503 steps=  750 RMS= 0.80848E-03 Markov E=    -411.0197548     t=   650769.3
Qu     159948 E=     -406.3175893956 steps=  388 RMS= 0.96328E-03 Markov E=    -411.0197548     t=   650770.4
Qu     159949 E=     -406.5828775708 steps=  548 RMS= 0.95684E-03 Markov E=    -411.0197548     t=   650772.1
Qu     159950 E=     -400.8261318087 steps=  367 RMS= 0.97839E-03 Markov E=    -411.0197548     t=   650773.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     159951 E=     -411.0197213405 steps=  319 RMS= 0.91935E-03 Markov E=    -411.0197548     t=   650773.9
Qu     159952 E=     -411.0197444627 steps=  347 RMS= 0.80682E-03 Markov E=    -411.0197213     t=   650774.8
Qu     159953 E=     -406.3175709440 steps=  584 RMS= 0.92629E-03 Markov E=    -411.0197445     t=   650776.7
Qu     159954 E=     -388.4940526035 steps=  788 RMS= 0.99811E-03 Markov E=    -411.0197445     t=   650779.5
Qu     159955 E=     -396.2993268882 steps=  473 RMS= 0.96756E-03 Markov E=    -411.0197445     t=   650781.0
Qu     159956 E=     -411.0197602607 steps=  913 RMS= 0.96899E-03 Markov E=    -411.0197445     t=   650785.0
Qu     159957 E=     -383.3840606158 steps=  701 RMS= 0.97388E-03 Markov E=    -411.0197603     t=   650787.9
Qu     159958 E=     -411.0197306005 steps=  520 RMS= 0.97779E-03 Markov E=    -411.0197603     t=   650789.8
Qu     159959 E=     -411.0197298479 steps=  418 RMS= 0.98855E-03 Markov E=    -411.0197306     t=   650791.1
Qu     159960 E=     -406.3175740730 steps=  461 RMS= 0.78974E-03 Markov E=    -411.0197298     t=   650792.6
Qu     159961 E=     -411.0197470676 steps=  389 RMS= 0.98753E-03 Markov E=    -411.0197298     t=   650793.8
Qu     159962 E=     -411.0197537156 steps=  442 RMS= 0.99118E-03 Markov E=    -411.0197471     t=   650795.2
Qu     159963 E=     -400.8261265175 steps=  440 RMS= 0.80667E-03 Markov E=    -411.0197537     t=   650796.6
Qu     159964 E=     -411.0197282212 steps=  382 RMS= 0.98076E-03 Markov E=    -411.0197537     t=   650797.8
Qu     159965 E=     -406.4126676898 steps=  493 RMS= 0.97936E-03 Markov E=    -411.0197282     t=   650799.5
Qu     159966 E=     -396.0537041989 steps=  640 RMS= 0.99134E-03 Markov E=    -411.0197282     t=   650801.9
Qu     159967 E=     -406.3175868641 steps=  427 RMS= 0.97069E-03 Markov E=    -411.0197282     t=   650803.3
Qu     159968 E=     -411.3730949604 steps=  490 RMS= 0.98400E-03 Markov E=    -411.0197282     t=   650804.9
Qu     159969 E=     -400.7881027972 steps=  781 RMS= 0.61331E-03 Markov E=    -411.3730950     t=   650808.2
Qu     159970 E=     -406.5828685945 steps=  495 RMS= 0.94171E-03 Markov E=    -411.3730950     t=   650809.9
Qu     159971 E=     -390.0966497490 steps=  650 RMS= 0.79880E-03 Markov E=    -411.3730950     t=   650812.4
Qu     159972 E=     -394.5155583353 steps=  544 RMS= 0.78200E-03 Markov E=    -411.3730950     t=   650814.4
Qu     159973 E=     -401.9010627336 steps=  525 RMS= 0.98450E-03 Markov E=    -411.3730950     t=   650816.3
Qu     159974 E=     -406.5832393637 steps=  565 RMS= 0.77418E-03 Markov E=    -411.3730950     t=   650818.3
Qu     159975 E=     -398.9551273600 steps=  366 RMS= 0.95246E-03 Markov E=    -411.3730950     t=   650819.4
Qu     159976 E=     -411.3729757655 steps=  425 RMS= 0.84740E-03 Markov E=    -411.3730950     t=   650820.8
Qu     159977 E=     -395.7853596715 steps=  486 RMS= 0.94046E-03 Markov E=    -411.3729758     t=   650822.4
Qu     159978 E=     -400.1180240066 steps=  576 RMS= 0.92065E-03 Markov E=    -411.3729758     t=   650824.5
Qu     159979 E=     -406.2998554393 steps=  699 RMS= 0.86316E-03 Markov E=    -411.3729758     t=   650827.3
Qu     159980 E=     -411.3729470631 steps=  324 RMS= 0.99159E-03 Markov E=    -411.3729758     t=   650828.2
Qu     159981 E=     2927.3208433117 steps=  802 RMS= 0.89719E-03 Markov E=    -411.3729471     t=   650831.5
Qu     159982 E=     -411.3729543050 steps=  361 RMS= 0.93726E-03 Markov E=    -411.3729471     t=   650832.6
Qu     159983 E=     -411.3729831907 steps=  321 RMS= 0.72200E-03 Markov E=    -411.3729543     t=   650833.5
Qu     159984 E=     -385.2609334513 steps=  596 RMS= 0.88265E-03 Markov E=    -411.3729832     t=   650835.7
Qu     159985 E=     -387.5779423986 steps=  768 RMS= 0.91666E-03 Markov E=    -411.3729832     t=   650839.0
Qu     159986 E=     -402.8422343573 steps=  664 RMS= 0.89725E-03 Markov E=    -411.3729832     t=   650841.7
Qu     159987 E=     -394.6969261051 steps=  750 RMS= 0.97665E-03 Markov E=    -411.3729832     t=   650844.8
Qu     159988 E=     -411.3729490850 steps=  517 RMS= 0.87911E-03 Markov E=    -411.3729832     t=   650846.6
Qu     159989 E=     -398.9551623471 steps=  376 RMS= 0.88552E-03 Markov E=    -411.3729491     t=   650847.7
Qu     159990 E=     -411.3729889546 steps=  618 RMS= 0.99779E-03 Markov E=    -411.3729491     t=   650850.1
Qu     159991 E=     -410.6810602338 steps=  498 RMS= 0.90413E-03 Markov E=    -411.3729890     t=   650851.8
Qu     159992 E=     -400.8261217024 steps=  428 RMS= 0.97823E-03 Markov E=    -411.3729890     t=   650853.2
Qu     159993 E=     -395.8054897229 steps=  717 RMS= 0.88780E-03 Markov E=    -411.3729890     t=   650856.0
Qu     159994 E=     -411.3730445244 steps=  913 RMS= 0.57049E-03 Markov E=    -411.3729890     t=   650860.0
Qu     159995 E=     -411.3729801094 steps=  597 RMS= 0.90464E-03 Markov E=    -411.3730445     t=   650862.2
Qu     159996 E=     -406.5828695926 steps=  707 RMS= 0.97227E-03 Markov E=    -411.3729801     t=   650865.0
Qu     159997 E=     -411.3729481440 steps=  305 RMS= 0.95204E-03 Markov E=    -411.3729801     t=   650865.9
Qu     159998 E=     -395.6007531959 steps=  695 RMS= 0.90414E-03 Markov E=    -411.3729481     t=   650868.6
Qu     159999 E=     -411.3729686868 steps=  370 RMS= 0.80118E-03 Markov E=    -411.3729481     t=   650869.7
Qu     160000 E=     -411.3729865881 steps=  731 RMS= 0.81383E-03 Markov E=    -411.3729687     t=   650872.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     160001 E=     -411.3729717819 steps=  330 RMS= 0.92347E-03 Markov E=    -411.3729866     t=   650873.7
Qu     160002 E=     -406.5828714119 steps=  401 RMS= 0.85560E-03 Markov E=    -411.3729718     t=   650874.9
Qu     160003 E=     -399.1535534670 steps=  542 RMS= 0.80412E-03 Markov E=    -411.3729718     t=   650876.9
Qu     160004 E=     -385.9464093148 steps=  598 RMS= 0.98180E-03 Markov E=    -411.3729718     t=   650879.2
Qu     160005 E=     -408.2708625075 steps=  415 RMS= 0.99383E-03 Markov E=    -411.3729718     t=   650880.5
Qu     160006 E=     -406.5471367499 steps=  618 RMS= 0.99009E-03 Markov E=    -411.3729718     t=   650882.9
Qu     160007 E=     -411.3729728875 steps=  386 RMS= 0.92018E-03 Markov E=    -411.3729718     t=   650884.1
Qu     160008 E=     -411.3729707989 steps=  340 RMS= 0.80174E-03 Markov E=    -411.3729729     t=   650885.0
Qu     160009 E=     -406.5828331022 steps=  431 RMS= 0.96226E-03 Markov E=    -411.3729708     t=   650886.4
Qu     160010 E=     -386.4776319620 steps=  573 RMS= 0.90130E-03 Markov E=    -411.3729708     t=   650888.5
Qu     160011 E=     -411.3729713666 steps=  354 RMS= 0.95926E-03 Markov E=    -411.3729708     t=   650889.6
Qu     160012 E=     -401.4827148424 steps=  651 RMS= 0.72568E-03 Markov E=    -411.3729714     t=   650892.1
Qu     160013 E=     -411.0197311431 steps=  778 RMS= 0.97235E-03 Markov E=    -411.3729714     t=   650895.4
Qu     160014 E=     -411.0197462680 steps=  309 RMS= 0.99819E-03 Markov E=    -411.0197311     t=   650896.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160015  did not converge
Qu     160015 E=  2878742.7772965990 steps= 9465 RMS= 0.64349E-01 Markov E=    -411.0197463     t=   650943.0
Qu     160016 E=     -390.7694030929 steps= 1063 RMS= 0.67570E-03 Markov E=    -411.0197463     t=   650946.9
Qu     160017 E=     -380.6330356529 steps=  913 RMS= 0.91617E-03 Markov E=    -411.0197463     t=   650950.2
Qu     160018 E=     -406.5883435704 steps=  827 RMS= 0.51185E-03 Markov E=    -411.0197463     t=   650953.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160019  did not converge
Qu     160019 E=   407362.1103231392 steps= 6984 RMS= 0.30455E-02 Markov E=    -411.0197463     t=   650984.4
Qu     160020 E=     -411.0197271626 steps=  542 RMS= 0.94466E-03 Markov E=    -411.0197463     t=   650986.1
Qu     160021 E=     -401.3513031715 steps=  563 RMS= 0.93777E-03 Markov E=    -411.0197272     t=   650987.9
Qu     160022 E=     -411.0197631963 steps=  598 RMS= 0.89264E-03 Markov E=    -411.0197272     t=   650989.9
Qu     160023 E=     -406.3175680523 steps=  386 RMS= 0.94692E-03 Markov E=    -411.0197632     t=   650991.0
Qu     160024 E=     -411.0197616430 steps=  461 RMS= 0.88182E-03 Markov E=    -411.0197632     t=   650992.3
Qu     160025 E=     -406.3175757287 steps=  455 RMS= 0.95232E-03 Markov E=    -411.0197616     t=   650993.7
Qu     160026 E=     -406.2796637140 steps=  564 RMS= 0.91548E-03 Markov E=    -411.0197616     t=   650995.5
Qu     160027 E=     -397.6392029622 steps=  503 RMS= 0.96763E-03 Markov E=    -406.2796637     t=   650997.0
Qu     160028 E=     -394.8631354127 steps=  522 RMS= 0.85905E-03 Markov E=    -406.2796637     t=   650998.6
Qu     160029 E=     -406.5828695942 steps=  418 RMS= 0.51337E-03 Markov E=    -406.2796637     t=   650999.8
Qu     160030 E=     -411.3936416173 steps=  750 RMS= 0.82178E-03 Markov E=    -406.5828696     t=   651002.4
Qu     160031 E=     -411.0197525309 steps=  440 RMS= 0.97673E-03 Markov E=    -411.3936416     t=   651003.7
Qu     160032 E=     -411.0197393087 steps=  318 RMS= 0.93685E-03 Markov E=    -411.3936416     t=   651004.5
Qu     160033 E=     -406.5828576765 steps=  530 RMS= 0.94285E-03 Markov E=    -411.3936416     t=   651006.2
Qu     160034 E=     -406.3175734210 steps=  435 RMS= 0.84110E-03 Markov E=    -411.3936416     t=   651007.4
Qu     160035 E=     -397.5312910101 steps=  413 RMS= 0.99593E-03 Markov E=    -411.3936416     t=   651008.5
Qu     160036 E=     -391.7577220435 steps=  665 RMS= 0.91549E-03 Markov E=    -411.3936416     t=   651010.8
Qu     160037 E=     -406.3175835951 steps=  435 RMS= 0.95576E-03 Markov E=    -411.3936416     t=   651012.0
Qu     160038 E=     -400.8260880540 steps=  461 RMS= 0.87810E-03 Markov E=    -411.3936416     t=   651013.4
Qu     160039 E=     -398.5787138462 steps=  515 RMS= 0.96767E-03 Markov E=    -411.3936416     t=   651015.0
Qu     160040 E=     -399.1535338729 steps=  502 RMS= 0.96555E-03 Markov E=    -411.3936416     t=   651016.5
Qu     160041 E=     -411.0197391053 steps=  642 RMS= 0.91994E-03 Markov E=    -411.3936416     t=   651018.7
Qu     160042 E=     -406.5828653576 steps=  448 RMS= 0.63844E-03 Markov E=    -411.0197391     t=   651020.0
Qu     160043 E=     -411.0197977399 steps=  604 RMS= 0.99012E-03 Markov E=    -411.0197391     t=   651021.9
Qu     160044 E=     3279.6523669294 steps=  785 RMS= 0.76880E-03 Markov E=    -411.0197977     t=   651024.6
Qu     160045 E=     -399.1957653687 steps=  509 RMS= 0.84015E-03 Markov E=    -411.0197977     t=   651026.2
Qu     160046 E=     -406.3175894967 steps=  472 RMS= 0.95342E-03 Markov E=    -411.0197977     t=   651027.6
Qu     160047 E=     -411.0197464719 steps=  372 RMS= 0.95140E-03 Markov E=    -411.0197977     t=   651028.6
Qu     160048 E=     -411.0197503260 steps=  417 RMS= 0.92252E-03 Markov E=    -411.0197465     t=   651029.7
Qu     160049 E=     -406.3175765663 steps=  339 RMS= 0.78905E-03 Markov E=    -411.0197503     t=   651030.6
Qu     160050 E=     -406.3175150409 steps=  485 RMS= 0.70733E-03 Markov E=    -411.0197503     t=   651032.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     160051 E=     -399.1535465307 steps=  531 RMS= 0.92668E-03 Markov E=    -411.0197503     t=   651033.7
Qu     160052 E=     -390.2376162177 steps=  390 RMS= 0.93210E-03 Markov E=    -411.0197503     t=   651034.8
Qu     160053 E=     -404.4903165030 steps=  411 RMS= 0.86835E-03 Markov E=    -411.0197503     t=   651036.0
Qu     160054 E=     -411.0197288130 steps=  360 RMS= 0.96564E-03 Markov E=    -411.0197503     t=   651036.9
Qu     160055 E=     -378.0368531198 steps=  468 RMS= 0.94197E-03 Markov E=    -411.0197288     t=   651038.3
Qu     160056 E=     -411.0197422034 steps=  346 RMS= 0.94278E-03 Markov E=    -411.0197288     t=   651039.2
Qu     160057 E=     -411.0197335276 steps=  381 RMS= 0.85401E-03 Markov E=    -411.0197422     t=   651040.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160058  did not converge
Qu     160058 E=     -407.9955653400 steps=  989 RMS=  2.8699     Markov E=    -411.0197335     t=   651043.9
Qu     160059 E=     -404.2540352467 steps=  472 RMS= 0.94342E-03 Markov E=    -411.0197335     t=   651045.3
Qu     160060 E=     -406.3175688796 steps=  419 RMS= 0.97836E-03 Markov E=    -411.0197335     t=   651046.5
Qu     160061 E=     -406.5828670374 steps=  538 RMS= 0.96997E-03 Markov E=    -411.0197335     t=   651048.2
Qu     160062 E=     -406.9500693948 steps=  516 RMS= 0.98180E-03 Markov E=    -411.0197335     t=   651049.8
Qu     160063 E=     -389.0372999933 steps=  575 RMS= 0.95225E-03 Markov E=    -411.0197335     t=   651051.6
Qu     160064 E=     -409.6451685663 steps=  348 RMS= 0.98064E-03 Markov E=    -411.0197335     t=   651052.5
Qu     160065 E=     -411.0197349339 steps=  401 RMS= 0.86685E-03 Markov E=    -411.0197335     t=   651053.6
Qu     160066 E=     -406.5826190945 steps=  837 RMS= 0.66279E-03 Markov E=    -411.0197349     t=   651056.6
Qu     160067 E=     -406.3175498833 steps=  508 RMS= 0.94441E-03 Markov E=    -411.0197349     t=   651058.1
Qu     160068 E=     -411.0197419334 steps=  499 RMS= 0.97081E-03 Markov E=    -411.0197349     t=   651059.6
Qu     160069 E=     -400.7880549064 steps=  618 RMS= 0.94098E-03 Markov E=    -411.0197419     t=   651061.7
Qu     160070 E=     -403.1198256566 steps=  437 RMS= 0.94210E-03 Markov E=    -411.0197419     t=   651062.9
Qu     160071 E=     -389.1942432354 steps=  663 RMS= 0.87145E-03 Markov E=    -411.0197419     t=   651065.1
Qu     160072 E=     -388.5189761607 steps=  517 RMS= 0.93519E-03 Markov E=    -411.0197419     t=   651066.7
Qu     160073 E=     -411.0197424154 steps=  346 RMS= 0.92529E-03 Markov E=    -411.0197419     t=   651067.7
Qu     160074 E=     -411.0197388252 steps=  642 RMS= 0.98844E-03 Markov E=    -411.0197424     t=   651069.8
Qu     160075 E=     -411.3730005795 steps= 1126 RMS= 0.88249E-03 Markov E=    -411.0197388     t=   651073.9
Qu     160076 E=     -389.7144007966 steps=  589 RMS= 0.75881E-03 Markov E=    -411.3730006     t=   651075.9
Qu     160077 E=     -406.5828837229 steps=  517 RMS= 0.79466E-03 Markov E=    -411.3730006     t=   651077.5
Qu     160078 E=     -406.5694878594 steps=  742 RMS= 0.94153E-03 Markov E=    -411.3730006     t=   651080.0
Qu     160079 E=     -411.3729688006 steps=  345 RMS= 0.89991E-03 Markov E=    -411.3730006     t=   651080.9
Qu     160080 E=     -406.5916048964 steps=  780 RMS= 0.70891E-03 Markov E=    -411.3729688     t=   651083.7
Qu     160081 E=     -386.4476289354 steps=  833 RMS= 0.91809E-03 Markov E=    -411.3729688     t=   651086.7
Qu     160082 E=     -387.5865845227 steps=  790 RMS= 0.86880E-03 Markov E=    -411.3729688     t=   651089.4
Qu     160083 E=     -387.8258457468 steps=  624 RMS= 0.86524E-03 Markov E=    -411.3729688     t=   651091.5
Qu     160084 E=     -408.2708267609 steps=  402 RMS= 0.84390E-03 Markov E=    -411.3729688     t=   651092.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160085  did not converge
Qu     160085 E=   550044.9657009237 steps= 6429 RMS= 0.42765E-02 Markov E=    -411.3729688     t=   651120.6
Qu     160086 E=     -411.3967965934 steps=  648 RMS= 0.96048E-03 Markov E=    -411.3729688     t=   651122.7
Qu     160087 E=     -406.5910369883 steps=  592 RMS= 0.87642E-03 Markov E=    -411.3967966     t=   651124.6
Qu     160088 E=     -388.1391889811 steps=  763 RMS= 0.89832E-03 Markov E=    -411.3967966     t=   651127.3
Qu     160089 E=     -411.3729656689 steps=  360 RMS= 0.91418E-03 Markov E=    -411.3967966     t=   651128.3
Qu     160090 E=     -392.7767268031 steps=  863 RMS= 0.81491E-03 Markov E=    -411.3729657     t=   651131.4
Qu     160091 E=     -393.4014401511 steps=  455 RMS= 0.89450E-03 Markov E=    -411.3729657     t=   651132.7
Qu     160092 E=     -408.2708683494 steps=  436 RMS= 0.96292E-03 Markov E=    -411.3729657     t=   651133.9
Qu     160093 E=     -389.1169052266 steps=  724 RMS= 0.85199E-03 Markov E=    -411.3729657     t=   651136.3
Qu     160094 E=     -411.3729429738 steps=  354 RMS= 0.91364E-03 Markov E=    -411.3729657     t=   651137.3
Qu     160095 E=     -411.3729581034 steps=  344 RMS= 0.94190E-03 Markov E=    -411.3729430     t=   651138.2
Qu     160096 E=     -396.2862112812 steps=  486 RMS= 0.78959E-03 Markov E=    -411.3729581     t=   651139.6
Qu     160097 E=     -411.3729570095 steps=  348 RMS= 0.93856E-03 Markov E=    -411.3729581     t=   651140.5
Qu     160098 E=     -395.8997607518 steps=  840 RMS= 0.92565E-03 Markov E=    -411.3729570     t=   651143.5
Qu     160099 E=     -377.6130511308 steps=  684 RMS= 0.79443E-03 Markov E=    -411.3729570     t=   651145.8
Qu     160100 E=     -401.5093837177 steps=  445 RMS= 0.98530E-03 Markov E=    -411.3729570     t=   651147.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     160101 E=     -406.6879851377 steps=  504 RMS= 0.80655E-03 Markov E=    -411.3729570     t=   651148.7
Qu     160102 E=     -399.0271900837 steps=  381 RMS= 0.95991E-03 Markov E=    -411.3729570     t=   651149.8
Qu     160103 E=     -392.5233581746 steps=  925 RMS= 0.97411E-03 Markov E=    -411.3729570     t=   651153.1
Qu     160104 E=     -411.3729884799 steps=  646 RMS= 0.99103E-03 Markov E=    -411.3729570     t=   651155.3
Qu     160105 E=     -391.1484947249 steps=  710 RMS= 0.98571E-03 Markov E=    -411.3729885     t=   651157.7
Qu     160106 E=     -398.9551463696 steps=  639 RMS= 0.94112E-03 Markov E=    -411.3729885     t=   651159.8
Qu     160107 E=     -411.3729832646 steps=  351 RMS= 0.88598E-03 Markov E=    -411.3729885     t=   651160.8
Qu     160108 E=     -411.3729726891 steps=  393 RMS= 0.94170E-03 Markov E=    -411.3729833     t=   651161.9
Qu     160109 E=     -406.5828842101 steps=  473 RMS= 0.87036E-03 Markov E=    -411.3729727     t=   651163.3
Qu     160110 E=     -395.8115989781 steps=  793 RMS= 0.95081E-03 Markov E=    -411.3729727     t=   651166.1
Qu     160111 E=     -411.3729465482 steps=  395 RMS= 0.89163E-03 Markov E=    -411.3729727     t=   651167.2
Qu     160112 E=     -411.3729491524 steps=  324 RMS= 0.95038E-03 Markov E=    -411.3729465     t=   651168.0
Qu     160113 E=     -390.0316826842 steps= 1185 RMS= 0.78928E-03 Markov E=    -411.3729492     t=   651172.6
Qu     160114 E=     -410.4470971888 steps=  763 RMS= 0.96771E-03 Markov E=    -411.3729492     t=   651175.2
Qu     160115 E=     -406.5828715173 steps=  512 RMS= 0.96429E-03 Markov E=    -410.4470972     t=   651176.7
Qu     160116 E=     -388.0209114927 steps=  949 RMS= 0.86091E-03 Markov E=    -406.5828715     t=   651180.2
Qu     160117 E=     2937.2167778680 steps=  665 RMS= 0.86809E-03 Markov E=    -406.5828715     t=   651182.4
Qu     160118 E=     -406.5828104564 steps=  470 RMS= 0.84711E-03 Markov E=    -406.5828715     t=   651183.8
Qu     160119 E=     -406.5828647251 steps=  395 RMS= 0.79766E-03 Markov E=    -406.5828105     t=   651184.9
Qu     160120 E=     -406.5828496703 steps=  403 RMS= 0.98020E-03 Markov E=    -406.5828647     t=   651186.1
Qu     160121 E=     -393.2247487576 steps=  842 RMS= 0.93126E-03 Markov E=    -406.5828497     t=   651189.1
Qu     160122 E=     -401.5096010692 steps=  472 RMS= 0.96207E-03 Markov E=    -406.5828497     t=   651190.5
Qu     160123 E=     -392.5549853051 steps=  917 RMS= 0.45316E-03 Markov E=    -406.5828497     t=   651193.8
Qu     160124 E=     -406.5828794482 steps=  523 RMS= 0.92354E-03 Markov E=    -406.5828497     t=   651195.4
Qu     160125 E=     -390.4355023646 steps=  479 RMS= 0.89595E-03 Markov E=    -406.5828794     t=   651196.8
Qu     160126 E=     -394.8631323982 steps=  676 RMS= 0.88911E-03 Markov E=    -406.5828794     t=   651199.1
Qu     160127 E=     -390.4610819435 steps=  662 RMS= 0.92651E-03 Markov E=    -406.5828794     t=   651201.3
Qu     160128 E=     -406.5828540177 steps=  410 RMS= 0.83381E-03 Markov E=    -406.5828794     t=   651202.5
Qu     160129 E=     -406.5828589910 steps=  437 RMS= 0.95983E-03 Markov E=    -406.5828540     t=   651203.8
Qu     160130 E=     -402.9922537737 steps=  472 RMS= 0.71565E-03 Markov E=    -406.5828590     t=   651205.2
Qu     160131 E=     -406.5828760512 steps=  431 RMS= 0.68277E-03 Markov E=    -406.5828590     t=   651206.4
Qu     160132 E=     -406.5828399257 steps=  375 RMS= 0.92569E-03 Markov E=    -406.5828761     t=   651207.4
Qu     160133 E=     -401.4828020181 steps=  527 RMS= 0.91666E-03 Markov E=    -406.5828399     t=   651209.1
Qu     160134 E=     -401.4850912223 steps=  789 RMS= 0.82374E-03 Markov E=    -406.5828399     t=   651211.9
Qu     160135 E=     -411.0197599651 steps=  400 RMS= 0.87587E-03 Markov E=    -406.5828399     t=   651213.0
Qu     160136 E=     -406.3175900476 steps=  399 RMS= 0.84153E-03 Markov E=    -411.0197600     t=   651214.1
Qu     160137 E=     -401.5919239553 steps=  866 RMS= 0.99550E-03 Markov E=    -411.0197600     t=   651217.2
Qu     160138 E=     -406.5648060638 steps=  550 RMS= 0.78243E-03 Markov E=    -411.0197600     t=   651218.9
Qu     160139 E=     -406.3175791752 steps=  456 RMS= 0.95575E-03 Markov E=    -411.0197600     t=   651220.2
Qu     160140 E=     -390.3502049394 steps=  620 RMS= 0.90972E-03 Markov E=    -411.0197600     t=   651222.2
Qu     160141 E=     -406.3177172097 steps=  528 RMS= 0.72743E-03 Markov E=    -411.0197600     t=   651223.9
Qu     160142 E=     -411.0197115299 steps=  302 RMS= 0.99742E-03 Markov E=    -411.0197600     t=   651224.6
Qu     160143 E=     -391.9948548912 steps=  494 RMS= 0.96171E-03 Markov E=    -411.0197115     t=   651226.1
Qu     160144 E=     -394.6453199302 steps=  741 RMS= 0.62261E-03 Markov E=    -411.0197115     t=   651228.7
Qu     160145 E=     -411.0197164638 steps=  650 RMS= 0.95698E-03 Markov E=    -411.0197115     t=   651230.9
Qu     160146 E=     -403.8819224742 steps=  658 RMS= 0.78008E-03 Markov E=    -411.0197165     t=   651233.2
Qu     160147 E=     -403.9899787900 steps=  511 RMS= 0.90339E-03 Markov E=    -411.0197165     t=   651234.8
Qu     160148 E=     -411.0197269915 steps=  356 RMS= 0.89617E-03 Markov E=    -411.0197165     t=   651235.7
Qu     160149 E=     -406.3175724562 steps=  441 RMS= 0.81965E-03 Markov E=    -411.0197270     t=   651237.0
Qu     160150 E=     -406.3175243280 steps=  521 RMS= 0.96821E-03 Markov E=    -411.0197270     t=   651238.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     160151 E=     -406.3175507000 steps=  408 RMS= 0.98724E-03 Markov E=    -411.0197270     t=   651239.7
Qu     160152 E=     -386.3798991398 steps=  753 RMS= 0.85195E-03 Markov E=    -411.0197270     t=   651242.2
Qu     160153 E=     -411.0197580539 steps=  459 RMS= 0.93540E-03 Markov E=    -411.0197270     t=   651243.6
Qu     160154 E=     -401.5432934154 steps=  455 RMS= 0.99535E-03 Markov E=    -411.0197581     t=   651244.9
Qu     160155 E=     -388.4296050201 steps=  785 RMS= 0.68206E-03 Markov E=    -411.0197581     t=   651247.7
Qu     160156 E=     -385.5357575025 steps=  638 RMS= 0.90340E-03 Markov E=    -411.0197581     t=   651249.7
Qu     160157 E=     -406.3173420021 steps=  499 RMS= 0.88096E-03 Markov E=    -411.0197581     t=   651251.2
Qu     160158 E=     -401.3143476764 steps=  692 RMS= 0.88184E-03 Markov E=    -411.0197581     t=   651253.6
Qu     160159 E=     -406.5828644056 steps=  539 RMS= 0.95339E-03 Markov E=    -411.0197581     t=   651255.2
Qu     160160 E=     -404.1722238214 steps=  711 RMS= 0.95131E-03 Markov E=    -411.0197581     t=   651257.7
Qu     160161 E=     -406.5725073262 steps=  684 RMS= 0.81137E-03 Markov E=    -411.0197581     t=   651259.9
Qu     160162 E=     -406.2618269448 steps=  625 RMS= 0.88342E-03 Markov E=    -411.0197581     t=   651261.9
Qu     160163 E=     -392.8062443394 steps=  707 RMS= 0.95982E-03 Markov E=    -411.0197581     t=   651264.3
Qu     160164 E=     -411.0197335444 steps=  345 RMS= 0.89718E-03 Markov E=    -411.0197581     t=   651265.2
Qu     160165 E=     -404.4903074030 steps=  511 RMS= 0.98506E-03 Markov E=    -411.0197335     t=   651266.8
WARNING - Quench  160166  did not converge
Qu     160166 E=   557936.7584450595 steps=10000 RMS= 0.34062E-01 Markov E=    -411.0197335     t=   651311.1
Qu     160167 E=     -406.3175586498 steps=  398 RMS= 0.96808E-03 Markov E=    -411.0197335     t=   651312.2
Qu     160168 E=     -409.9913381479 steps=  489 RMS= 0.92732E-03 Markov E=    -411.0197335     t=   651313.7
Qu     160169 E=     -404.4902945924 steps=  411 RMS= 0.95747E-03 Markov E=    -411.0197335     t=   651314.8
Qu     160170 E=     -406.3183192960 steps=  505 RMS= 0.89654E-03 Markov E=    -411.0197335     t=   651316.4
Qu     160171 E=     -399.1535286185 steps=  453 RMS= 0.86964E-03 Markov E=    -411.0197335     t=   651317.7
Qu     160172 E=     -411.0197612569 steps=  459 RMS= 0.84023E-03 Markov E=    -411.0197335     t=   651319.1
Qu     160173 E=     -411.0197448743 steps=  355 RMS= 0.86662E-03 Markov E=    -411.0197613     t=   651320.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160174  did not converge
Qu     160174 E=   972223.2077546143 steps=  182 RMS=  241.64     Markov E=    -411.0197449     t=   651321.0
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     160175 E=     -398.7681540463 steps=  747 RMS= 0.72364E-03 Markov E=    -411.0197449     t=   651323.6
Qu     160176 E=     -378.0999014956 steps=  870 RMS= 0.88862E-03 Markov E=    -411.0197449     t=   651326.8
Qu     160177 E=     -406.5828817948 steps=  506 RMS= 0.69041E-03 Markov E=    -411.0197449     t=   651328.3
Qu     160178 E=     -411.0197382571 steps=  409 RMS= 0.97090E-03 Markov E=    -411.0197449     t=   651329.5
Qu     160179 E=     -406.3175948163 steps=  521 RMS= 0.89411E-03 Markov E=    -411.0197383     t=   651331.0
Qu     160180 E=     -393.3003786798 steps=  494 RMS= 0.93291E-03 Markov E=    -411.0197383     t=   651332.5
Qu     160181 E=     -389.5276203137 steps=  655 RMS= 0.79307E-03 Markov E=    -411.0197383     t=   651335.1
Qu     160182 E=     -400.3211793031 steps=  412 RMS= 0.59557E-03 Markov E=    -411.0197383     t=   651336.3
Qu     160183 E=     -391.1746026831 steps=  735 RMS= 0.91715E-03 Markov E=    -411.0197383     t=   651339.3
Qu     160184 E=     2104.8674630087 steps=  678 RMS= 0.91174E-03 Markov E=    -411.0197383     t=   651342.0
Qu     160185 E=     -400.8261318531 steps=  385 RMS= 0.79425E-03 Markov E=    -411.0197383     t=   651343.1
Qu     160186 E=     2118.4137143304 steps=  790 RMS= 0.83260E-03 Markov E=    -411.0197383     t=   651346.4
Qu     160187 E=     -406.3175842734 steps=  440 RMS= 0.94647E-03 Markov E=    -411.0197383     t=   651347.8
Qu     160188 E=     -411.0197586256 steps=  420 RMS= 0.89792E-03 Markov E=    -411.0197383     t=   651349.1
Qu     160189 E=     -411.0197489093 steps=  433 RMS= 0.84546E-03 Markov E=    -411.0197586     t=   651350.5
Qu     160190 E=     -400.8263351495 steps=  477 RMS= 0.92913E-03 Markov E=    -411.0197489     t=   651352.1
Qu     160191 E=     -411.0197325660 steps=  393 RMS= 0.96640E-03 Markov E=    -411.0197489     t=   651353.3
Qu     160192 E=     -384.3384582023 steps=  897 RMS= 0.88652E-03 Markov E=    -411.0197326     t=   651357.2
Qu     160193 E=     -411.0197337330 steps=  657 RMS= 0.75951E-03 Markov E=    -411.0197326     t=   651359.8
Qu     160194 E=     -397.8055360654 steps=  705 RMS= 0.81437E-03 Markov E=    -411.0197337     t=   651362.6
Qu     160195 E=     -386.6342175805 steps=  967 RMS= 0.93058E-03 Markov E=    -411.0197337     t=   651366.9
Qu     160196 E=     -411.0197502281 steps=  456 RMS= 0.96316E-03 Markov E=    -411.0197337     t=   651368.4
Qu     160197 E=     -406.3221971407 steps=  485 RMS= 0.75249E-03 Markov E=    -411.0197502     t=   651370.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160198  did not converge
Qu     160198 E=   407379.7601100495 steps= 6361 RMS= 0.50124E-02 Markov E=    -411.0197502     t=   651404.9
Qu     160199 E=     -388.8184944875 steps=  916 RMS= 0.82987E-03 Markov E=    -411.0197502     t=   651408.9
Qu     160200 E=     -394.6155788199 steps=  647 RMS= 0.79959E-03 Markov E=    -411.0197502     t=   651411.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     160201 E=     -409.3056892509 steps=  413 RMS= 0.83826E-03 Markov E=    -411.0197502     t=   651412.7
Qu     160202 E=     -383.3105821032 steps=  907 RMS= 0.45153E-03 Markov E=    -411.0197502     t=   651416.6
Qu     160203 E=     -411.0197437542 steps=  374 RMS= 0.89332E-03 Markov E=    -411.0197502     t=   651417.7
Qu     160204 E=     -411.0197416078 steps=  734 RMS= 0.98373E-03 Markov E=    -411.0197438     t=   651420.8
Qu     160205 E=     -406.5828361599 steps=  414 RMS= 0.88218E-03 Markov E=    -411.0197416     t=   651422.0
Qu     160206 E=     -411.0197106474 steps=  346 RMS= 0.92367E-03 Markov E=    -411.0197416     t=   651423.1
Qu     160207 E=     -411.0197316685 steps=  344 RMS= 0.93072E-03 Markov E=    -411.0197106     t=   651424.1
Qu     160208 E=     -390.3281114311 steps=  637 RMS= 0.92981E-03 Markov E=    -411.0197317     t=   651426.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160209  did not converge
Qu     160209 E=     -386.6427969280 steps=  991 RMS= 0.74345E-01 Markov E=    -411.0197317     t=   651430.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160210  did not converge
Qu     160210 E=   407360.9625510132 steps= 7171 RMS= 0.22427E-02 Markov E=    -411.0197317     t=   651470.9
Qu     160211 E=     -388.7520458727 steps=  983 RMS= 0.78439E-03 Markov E=    -411.0197317     t=   651475.2
Qu     160212 E=     -411.0197514842 steps=  333 RMS= 0.76498E-03 Markov E=    -411.0197317     t=   651476.1
Qu     160213 E=     -392.6229065283 steps=  591 RMS= 0.93795E-03 Markov E=    -411.0197515     t=   651478.4
Qu     160214 E=     -409.6451920335 steps=  462 RMS= 0.86300E-03 Markov E=    -411.0197515     t=   651479.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160215  did not converge
Qu     160215 E=   418574.1425365187 steps= 5053 RMS= 0.88722E-02 Markov E=    -411.0197515     t=   651507.6
Qu     160216 E=     -396.3113623886 steps=  591 RMS= 0.98775E-03 Markov E=    -411.0197515     t=   651509.9
Qu     160217 E=     -411.0197256478 steps=  328 RMS= 0.95123E-03 Markov E=    -411.0197515     t=   651510.8
Qu     160218 E=     -392.6245402006 steps=  693 RMS= 0.60868E-03 Markov E=    -411.0197256     t=   651513.6
Qu     160219 E=     -406.3175651807 steps=  419 RMS= 0.83335E-03 Markov E=    -411.0197256     t=   651514.9
Qu     160220 E=     -403.2028442948 steps=  475 RMS= 0.88515E-03 Markov E=    -411.0197256     t=   651516.5
Qu     160221 E=     -399.1556355302 steps=  718 RMS= 0.92580E-03 Markov E=    -411.0197256     t=   651519.4
Qu     160222 E=     -411.0197520358 steps=  494 RMS= 0.92012E-03 Markov E=    -411.0197256     t=   651521.1
Qu     160223 E=     -411.0197488125 steps=  376 RMS= 0.82484E-03 Markov E=    -411.0197520     t=   651522.2
Qu     160224 E=     -406.5829747900 steps=  741 RMS= 0.83500E-03 Markov E=    -411.0197488     t=   651525.2
Qu     160225 E=     -409.6451810061 steps=  446 RMS= 0.90827E-03 Markov E=    -411.0197488     t=   651526.7
Qu     160226 E=     -400.6529049083 steps=  703 RMS= 0.89465E-03 Markov E=    -411.0197488     t=   651529.5
Qu     160227 E=     -411.0197504431 steps=  747 RMS= 0.90273E-03 Markov E=    -411.0197488     t=   651532.1
Qu     160228 E=     -392.0134648955 steps=  563 RMS= 0.90724E-03 Markov E=    -411.0197504     t=   651533.9
Qu     160229 E=     -411.0197578203 steps=  372 RMS= 0.57509E-03 Markov E=    -411.0197504     t=   651534.9
Qu     160230 E=     -406.3175817772 steps=  357 RMS= 0.90462E-03 Markov E=    -411.0197578     t=   651535.9
Qu     160231 E=     -411.0197551082 steps=  444 RMS= 0.77824E-03 Markov E=    -411.0197578     t=   651537.2
Qu     160232 E=     -411.0197505955 steps=  387 RMS= 0.86330E-03 Markov E=    -411.0197551     t=   651538.2
Qu     160233 E=     -409.6451805193 steps=  443 RMS= 0.93726E-03 Markov E=    -411.0197506     t=   651539.5
Qu     160234 E=     -406.9500824487 steps=  434 RMS= 0.83356E-03 Markov E=    -409.6451805     t=   651540.8
Qu     160235 E=     -389.2708264494 steps=  677 RMS= 0.95694E-03 Markov E=    -409.6451805     t=   651543.1
Qu     160236 E=     -406.9126762495 steps=  541 RMS= 0.82867E-03 Markov E=    -409.6451805     t=   651544.7
Qu     160237 E=     -409.6451387675 steps=  349 RMS= 0.92594E-03 Markov E=    -409.6451805     t=   651545.7
Qu     160238 E=     -398.5617478561 steps=  800 RMS= 0.74209E-03 Markov E=    -409.6451388     t=   651548.5
Qu     160239 E=     -399.1957967301 steps=  494 RMS= 0.95972E-03 Markov E=    -409.6451388     t=   651550.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160240  did not converge
Qu     160240 E=   419321.0046944785 steps= 7461 RMS= 0.75320E-02 Markov E=    -409.6451388     t=   651584.0
Qu     160241 E=     -390.5518403864 steps=  704 RMS= 0.83074E-03 Markov E=    -409.6451388     t=   651586.4
Qu     160242 E=     -395.8767234375 steps=  709 RMS= 0.88496E-03 Markov E=    -409.6451388     t=   651588.8
Qu     160243 E=     -409.6451710115 steps=  370 RMS= 0.96283E-03 Markov E=    -409.6451388     t=   651589.8
Qu     160244 E=     -392.5385053321 steps=  611 RMS= 0.97677E-03 Markov E=    -409.6451710     t=   651591.8
Qu     160245 E=     -406.3175734990 steps=  463 RMS= 0.95542E-03 Markov E=    -409.6451710     t=   651593.2
Qu     160246 E=     -411.0197356453 steps=  359 RMS= 0.89017E-03 Markov E=    -406.3175735     t=   651594.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160247  did not converge
Qu     160247 E=  1644848.4786037580 steps= 9650 RMS= 0.10321E-01 Markov E=    -411.0197356     t=   651638.0
Qu     160248 E=     -392.6272681401 steps=  731 RMS= 0.80372E-03 Markov E=    -411.0197356     t=   651640.5
Qu     160249 E=     -406.3175874538 steps=  555 RMS= 0.94306E-03 Markov E=    -411.0197356     t=   651642.3
Qu     160250 E=     -406.3175774329 steps=  472 RMS= 0.98999E-03 Markov E=    -411.0197356     t=   651643.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     160251 E=     -401.1790850232 steps=  489 RMS= 0.93944E-03 Markov E=    -411.0197356     t=   651645.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160252  did not converge
Qu     160252 E=  1014866.0822796790 steps= 7152 RMS= 0.25821E-01 Markov E=    -411.0197356     t=   651677.2
Qu     160253 E=     -397.8055155067 steps=  621 RMS= 0.92315E-03 Markov E=    -411.0197356     t=   651679.2
Qu     160254 E=     -388.4922816650 steps=  478 RMS= 0.84694E-03 Markov E=    -411.0197356     t=   651680.6
Qu     160255 E=     -411.0197237782 steps=  428 RMS= 0.93842E-03 Markov E=    -411.0197356     t=   651681.8
Qu     160256 E=     -411.0197849536 steps=  770 RMS= 0.70650E-03 Markov E=    -411.0197238     t=   651684.5
Qu     160257 E=     -406.3175551847 steps=  455 RMS= 0.79600E-03 Markov E=    -411.0197850     t=   651685.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160258  did not converge
Qu     160258 E=   407368.8927352419 steps= 6872 RMS= 0.29092E-02 Markov E=    -406.3175552     t=   651717.4
Qu     160259 E=     -395.0607498066 steps=  723 RMS= 0.75848E-03 Markov E=    -406.3175552     t=   651719.9
Qu     160260 E=     -406.3175495542 steps=  399 RMS= 0.82252E-03 Markov E=    -406.3175552     t=   651721.0
Qu     160261 E=     -386.3294029878 steps=  473 RMS= 0.98528E-03 Markov E=    -406.3175496     t=   651722.4
Qu     160262 E=     -399.1957784438 steps=  384 RMS= 0.94136E-03 Markov E=    -406.3175496     t=   651723.4
Qu     160263 E=     -396.2149911988 steps=  514 RMS= 0.90469E-03 Markov E=    -406.3175496     t=   651725.0
Qu     160264 E=     -406.5989871809 steps=  634 RMS= 0.92835E-03 Markov E=    -406.3175496     t=   651727.1
Qu     160265 E=     -403.2734154013 steps=  411 RMS= 0.88485E-03 Markov E=    -406.5989872     t=   651728.3
Qu     160266 E=     -406.5828615285 steps=  415 RMS= 0.73691E-03 Markov E=    -406.5989872     t=   651729.4
Qu     160267 E=     -403.2029575618 steps=  459 RMS= 0.96976E-03 Markov E=    -406.5828615     t=   651730.8
Qu     160268 E=     -403.2029302130 steps=  429 RMS= 0.86916E-03 Markov E=    -403.2029576     t=   651732.0
Qu     160269 E=     -403.2029624792 steps=  455 RMS= 0.67172E-03 Markov E=    -403.2029302     t=   651733.3
Qu     160270 E=     -402.8301626031 steps=  757 RMS= 0.96902E-03 Markov E=    -403.2029625     t=   651736.0
Qu     160271 E=     -403.5707203577 steps=  348 RMS= 0.87340E-03 Markov E=    -403.2029625     t=   651736.9
Qu     160272 E=     -402.7314031442 steps=  717 RMS= 0.45886E-03 Markov E=    -403.5707204     t=   651739.3
Qu     160273 E=     -390.9469766550 steps=  615 RMS= 0.74054E-03 Markov E=    -403.5707204     t=   651741.4
Qu     160274 E=     -403.5706995608 steps=  411 RMS= 0.95586E-03 Markov E=    -403.5707204     t=   651742.5
Qu     160275 E=     -411.3729879480 steps=  509 RMS= 0.90054E-03 Markov E=    -403.5706996     t=   651744.1
Qu     160276 E=     -411.3729814683 steps=  369 RMS= 0.82058E-03 Markov E=    -411.3729879     t=   651745.1
Qu     160277 E=     -406.5826374988 steps=  521 RMS= 0.81613E-03 Markov E=    -411.3729815     t=   651746.7
Qu     160278 E=     -409.1609621400 steps=  424 RMS= 0.95534E-03 Markov E=    -411.3729815     t=   651747.9
Qu     160279 E=     -406.5828702011 steps=  561 RMS= 0.91948E-03 Markov E=    -411.3729815     t=   651749.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160280  did not converge
Qu     160280 E=   407370.2095678421 steps= 5274 RMS= 0.77263E-02 Markov E=    -406.5828702     t=   651773.5
Qu     160281 E=     -406.5828600184 steps=  449 RMS= 0.88134E-03 Markov E=    -406.5828702     t=   651774.8
Qu     160282 E=     -393.5687092418 steps=  646 RMS= 0.86251E-03 Markov E=    -406.5828600     t=   651777.0
Qu     160283 E=     -406.5827960421 steps=  333 RMS= 0.95587E-03 Markov E=    -406.5828600     t=   651777.9
Qu     160284 E=     -398.7821234995 steps=  718 RMS= 0.90444E-03 Markov E=    -406.5827960     t=   651780.4
Qu     160285 E=     -411.3729796924 steps=  368 RMS= 0.87021E-03 Markov E=    -406.5827960     t=   651781.4
Qu     160286 E=     -394.7691491386 steps=  870 RMS= 0.85818E-03 Markov E=    -411.3729797     t=   651784.3
Qu     160287 E=     -406.5956744371 steps=  769 RMS= 0.92090E-03 Markov E=    -411.3729797     t=   651787.0
Qu     160288 E=     -401.5126578771 steps=  632 RMS= 0.72584E-03 Markov E=    -411.3729797     t=   651789.1
Qu     160289 E=     -411.3729820007 steps=  468 RMS= 0.71618E-03 Markov E=    -411.3729797     t=   651790.5
Qu     160290 E=     -411.3730338642 steps=  696 RMS= 0.61882E-03 Markov E=    -411.3729820     t=   651792.9
Qu     160291 E=     -411.3730701806 steps=  870 RMS= 0.78831E-03 Markov E=    -411.3730339     t=   651796.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160292  did not converge
Qu     160292 E=   418572.1429863738 steps= 4529 RMS= 0.58787E-02 Markov E=    -411.3730702     t=   651816.3
Qu     160293 E=     -403.5875657092 steps=  457 RMS= 0.83090E-03 Markov E=    -411.3730702     t=   651817.7
Qu     160294 E=     -411.4508110758 steps=  799 RMS= 0.89355E-03 Markov E=    -411.3730702     t=   651820.5
Qu     160295 E=     -397.4271037226 steps=  445 RMS= 0.99651E-03 Markov E=    -411.4508111     t=   651821.8
Qu     160296 E=     -404.5327442124 steps=  406 RMS= 0.99386E-03 Markov E=    -411.4508111     t=   651822.9
Qu     160297 E=     -406.5828277098 steps=  387 RMS= 0.91358E-03 Markov E=    -411.4508111     t=   651824.0
Qu     160298 E=     -411.3729733326 steps=  553 RMS= 0.99773E-03 Markov E=    -411.4508111     t=   651825.7
Qu     160299 E=     -401.5096107939 steps=  496 RMS= 0.80656E-03 Markov E=    -411.3729733     t=   651827.2
Qu     160300 E=     -379.2404119634 steps=  708 RMS= 0.98689E-03 Markov E=    -411.3729733     t=   651829.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     160301 E=     -388.1392184782 steps=  708 RMS= 0.92170E-03 Markov E=    -411.3729733     t=   651831.9
Qu     160302 E=     -400.8783066125 steps=  498 RMS= 0.86901E-03 Markov E=    -411.3729733     t=   651833.4
Qu     160303 E=     -400.7914318656 steps=  739 RMS= 0.97776E-03 Markov E=    -411.3729733     t=   651836.0
Qu     160304 E=     -406.5828684288 steps=  586 RMS= 0.98726E-03 Markov E=    -411.3729733     t=   651837.9
Qu     160305 E=     -411.3729816372 steps=  466 RMS= 0.98953E-03 Markov E=    -411.3729733     t=   651839.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160306  did not converge
Qu     160306 E=  1740592.7799635870 steps= 8899 RMS= 0.14552E-01 Markov E=    -411.3729816     t=   651879.7
Qu     160307 E=     -401.5096106148 steps=  559 RMS= 0.73282E-03 Markov E=    -411.3729816     t=   651881.5
Qu     160308 E=     -393.6543817137 steps=  602 RMS= 0.95461E-03 Markov E=    -411.3729816     t=   651883.4
Qu     160309 E=     -385.6717016030 steps=  734 RMS= 0.65172E-03 Markov E=    -411.3729816     t=   651885.8
Qu     160310 E=     -411.3729439505 steps=  701 RMS= 0.98562E-03 Markov E=    -411.3729816     t=   651888.2
Qu     160311 E=     -389.3375664471 steps=  692 RMS= 0.92505E-03 Markov E=    -411.3729440     t=   651890.6
Qu     160312 E=     -393.0334852148 steps=  622 RMS= 0.77213E-03 Markov E=    -411.3729440     t=   651892.6
Qu     160313 E=     -406.5828822707 steps=  452 RMS= 0.84748E-03 Markov E=    -411.3729440     t=   651893.9
Qu     160314 E=     -411.3729585494 steps=  282 RMS= 0.86044E-03 Markov E=    -411.3729440     t=   651894.6
Qu     160315 E=     -393.7540223302 steps=  770 RMS= 0.93712E-03 Markov E=    -411.3729585     t=   651897.3
Qu     160316 E=     -411.3729810546 steps=  557 RMS= 0.98935E-03 Markov E=    -411.3729585     t=   651899.1
Qu     160317 E=     -405.5090489267 steps=  799 RMS= 0.79724E-03 Markov E=    -411.3729811     t=   651901.8
Qu     160318 E=     -411.3729659224 steps=  551 RMS= 0.80235E-03 Markov E=    -411.3729811     t=   651903.6
Qu     160319 E=     -393.7729960285 steps=  502 RMS= 0.97122E-03 Markov E=    -411.3729659     t=   651905.1
Qu     160320 E=     -406.5828821007 steps=  538 RMS= 0.94462E-03 Markov E=    -411.3729659     t=   651906.8
Qu     160321 E=     -411.3729805263 steps=  476 RMS= 0.86004E-03 Markov E=    -411.3729659     t=   651908.2
Qu     160322 E=     -362.1305087027 steps=  893 RMS= 0.87293E-03 Markov E=    -411.3729805     t=   651911.4
Qu     160323 E=     -406.5828577188 steps=  442 RMS= 0.81881E-03 Markov E=    -411.3729805     t=   651912.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160324  did not converge
Qu     160324 E=   418580.7668280021 steps= 6632 RMS= 0.75288E-02 Markov E=    -411.3729805     t=   651942.7
Qu     160325 E=     -411.3729766361 steps=  763 RMS= 0.88474E-03 Markov E=    -411.3729805     t=   651945.4
Qu     160326 E=     -406.6879613359 steps=  589 RMS= 0.96172E-03 Markov E=    -411.3729766     t=   651947.3
Qu     160327 E=     -409.1609361407 steps=  400 RMS= 0.96509E-03 Markov E=    -411.3729766     t=   651948.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160328  did not converge
Qu     160328 E=   943918.3105309424 steps=  311 RMS=  298.64     Markov E=    -411.3729766     t=   651950.5
TRP   2 in SEG  1 has failed the amide bond check with angle63.832 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     160329 E=     -406.5828597761 steps=  426 RMS= 0.88980E-03 Markov E=    -411.3729766     t=   651951.8
Qu     160330 E=     -400.7915159931 steps=  748 RMS= 0.72056E-03 Markov E=    -411.3729766     t=   651954.4
Qu     160331 E=     -411.3729621270 steps=  628 RMS= 0.99877E-03 Markov E=    -411.3729766     t=   651956.4
Qu     160332 E=     -411.3729526724 steps=  347 RMS= 0.72644E-03 Markov E=    -411.3729621     t=   651957.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160333  did not converge
Qu     160333 E=   407367.9190497047 steps= 6262 RMS= 0.20557E-02 Markov E=    -411.3729527     t=   651985.6
Qu     160334 E=     -406.5828832764 steps=  497 RMS= 0.94308E-03 Markov E=    -411.3729527     t=   651987.1
Qu     160335 E=     -406.5833785524 steps=  542 RMS= 0.99817E-03 Markov E=    -411.3729527     t=   651988.8
Qu     160336 E=     -387.2553316750 steps=  502 RMS= 0.99696E-03 Markov E=    -411.3729527     t=   651990.4
Qu     160337 E=     -398.6512909015 steps=  476 RMS= 0.72278E-03 Markov E=    -411.3729527     t=   651991.8
Qu     160338 E=     -411.3729085349 steps=  313 RMS= 0.89048E-03 Markov E=    -411.3729527     t=   651992.6
Qu     160339 E=     -387.1713300913 steps=  667 RMS= 0.77199E-03 Markov E=    -411.3729085     t=   651994.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160340  did not converge
Qu     160340 E=   407363.9538829801 steps= 6374 RMS= 0.16297E-02 Markov E=    -411.3729085     t=   652024.0
Qu     160341 E=     -381.8375322852 steps=  648 RMS= 0.91996E-03 Markov E=    -411.3729085     t=   652026.2
Qu     160342 E=     -406.6000430860 steps=  698 RMS= 0.98531E-03 Markov E=    -411.3729085     t=   652028.5
Qu     160343 E=     -403.2734069152 steps=  476 RMS= 0.85612E-03 Markov E=    -411.3729085     t=   652029.9
Qu     160344 E=     -390.0124422877 steps=  961 RMS= 0.91714E-03 Markov E=    -411.3729085     t=   652033.5
Qu     160345 E=     -404.0786580707 steps=  455 RMS= 0.66343E-03 Markov E=    -411.3729085     t=   652034.8
Qu     160346 E=     -394.4672660981 steps=  789 RMS= 0.55835E-03 Markov E=    -411.3729085     t=   652037.6
Qu     160347 E=     -411.3729660960 steps=  339 RMS= 0.93461E-03 Markov E=    -411.3729085     t=   652038.5
Qu     160348 E=     -406.5828649905 steps=  402 RMS= 0.74882E-03 Markov E=    -411.3729661     t=   652039.6
Qu     160349 E=     -404.3579040382 steps=  558 RMS= 0.99931E-03 Markov E=    -411.3729661     t=   652041.4
Qu     160350 E=     -406.5648932199 steps=  954 RMS= 0.78608E-03 Markov E=    -411.3729661     t=   652044.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     160351 E=     -385.9357172106 steps=  562 RMS= 0.95680E-03 Markov E=    -411.3729661     t=   652046.6
Qu     160352 E=     -411.3729875371 steps=  380 RMS= 0.84643E-03 Markov E=    -411.3729661     t=   652047.7
Qu     160353 E=     -406.5828752754 steps=  434 RMS= 0.89552E-03 Markov E=    -411.3729875     t=   652048.9
Qu     160354 E=     -392.2730525752 steps=  694 RMS= 0.92282E-03 Markov E=    -411.3729875     t=   652051.2
Qu     160355 E=     -406.5828726003 steps=  607 RMS= 0.98944E-03 Markov E=    -411.3729875     t=   652053.2
Qu     160356 E=     -374.0719284230 steps=  484 RMS= 0.96627E-03 Markov E=    -411.3729875     t=   652054.6
Qu     160357 E=     -400.9782056929 steps=  424 RMS= 0.88198E-03 Markov E=    -411.3729875     t=   652055.8
Qu     160358 E=     -387.0899821154 steps=  529 RMS= 0.96069E-03 Markov E=    -411.3729875     t=   652057.5
Qu     160359 E=     -393.7083077979 steps=  482 RMS= 0.96345E-03 Markov E=    -411.3729875     t=   652058.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160360  did not converge
Qu     160360 E=   407363.9538932097 steps= 6221 RMS= 0.48056E-02 Markov E=    -411.3729875     t=   652087.5
Qu     160361 E=     -411.3729517506 steps=  325 RMS= 0.95219E-03 Markov E=    -411.3729875     t=   652088.3
Qu     160362 E=     -397.4270832765 steps=  553 RMS= 0.81542E-03 Markov E=    -411.3729518     t=   652090.1
Qu     160363 E=     -406.5828696247 steps=  462 RMS= 0.92216E-03 Markov E=    -411.3729518     t=   652091.4
Qu     160364 E=     -383.7504687902 steps=  737 RMS= 0.98775E-03 Markov E=    -411.3729518     t=   652094.0
Qu     160365 E=     -406.5829926346 steps=  804 RMS= 0.95186E-03 Markov E=    -411.3729518     t=   652096.9
Qu     160366 E=     -411.3729425206 steps=  402 RMS= 0.89425E-03 Markov E=    -406.5829926     t=   652098.0
Qu     160367 E=     -406.5828575802 steps=  518 RMS= 0.94888E-03 Markov E=    -411.3729425     t=   652099.6
Qu     160368 E=     -406.5828563711 steps=  476 RMS= 0.95579E-03 Markov E=    -406.5828576     t=   652101.1
Qu     160369 E=     -406.5828682871 steps=  384 RMS= 0.84400E-03 Markov E=    -406.5828564     t=   652102.1
Qu     160370 E=     -411.3729302584 steps=  399 RMS= 0.98064E-03 Markov E=    -406.5828683     t=   652103.2
Qu     160371 E=     -406.6880002271 steps=  633 RMS= 0.89816E-03 Markov E=    -411.3729303     t=   652105.3
Qu     160372 E=     -406.5828652051 steps=  488 RMS= 0.85049E-03 Markov E=    -411.3729303     t=   652106.8
Qu     160373 E=     -411.3729710121 steps=  317 RMS= 0.97335E-03 Markov E=    -411.3729303     t=   652107.6
Qu     160374 E=     -397.1515878912 steps=  503 RMS= 0.94141E-03 Markov E=    -411.3729710     t=   652109.1
Qu     160375 E=     -406.5828736022 steps=  448 RMS= 0.99231E-03 Markov E=    -411.3729710     t=   652110.4
Qu     160376 E=     -411.3729287600 steps=  329 RMS= 0.97208E-03 Markov E=    -411.3729710     t=   652111.3
Qu     160377 E=     -405.2516285281 steps=  414 RMS= 0.86960E-03 Markov E=    -411.3729288     t=   652112.5
Qu     160378 E=     -406.5828715672 steps=  357 RMS= 0.86901E-03 Markov E=    -411.3729288     t=   652113.4
Qu     160379 E=     -406.5834391579 steps=  780 RMS= 0.89694E-03 Markov E=    -411.3729288     t=   652116.1
Qu     160380 E=     -411.3729648822 steps=  419 RMS= 0.94424E-03 Markov E=    -411.3729288     t=   652117.3
Qu     160381 E=     -388.7252647778 steps=  628 RMS= 0.67821E-03 Markov E=    -411.3729649     t=   652119.4
Qu     160382 E=     -409.6528794295 steps=  615 RMS= 0.86977E-03 Markov E=    -411.3729649     t=   652121.4
Qu     160383 E=     -411.3729954797 steps=  504 RMS= 0.88419E-03 Markov E=    -411.3729649     t=   652123.0
Qu     160384 E=     -403.1832378929 steps=  757 RMS= 0.81400E-03 Markov E=    -411.3729955     t=   652125.7
Qu     160385 E=     -398.8666884306 steps=  791 RMS= 0.99584E-03 Markov E=    -411.3729955     t=   652128.5
Qu     160386 E=     -406.5827225313 steps=  657 RMS= 0.93560E-03 Markov E=    -411.3729955     t=   652130.6
Qu     160387 E=     -406.5838462038 steps=  652 RMS= 0.76548E-03 Markov E=    -411.3729955     t=   652132.8
Qu     160388 E=     -403.5707305765 steps=  641 RMS= 0.94605E-03 Markov E=    -411.3729955     t=   652135.0
Qu     160389 E=     -403.9675641649 steps=  380 RMS= 0.97551E-03 Markov E=    -411.3729955     t=   652136.0
Qu     160390 E=     -406.5828736314 steps=  863 RMS= 0.91047E-03 Markov E=    -411.3729955     t=   652139.2
Qu     160391 E=     -386.1623080629 steps=  648 RMS= 0.72087E-03 Markov E=    -411.3729955     t=   652141.3
Qu     160392 E=     -406.5833581283 steps=  817 RMS= 0.90944E-03 Markov E=    -411.3729955     t=   652144.2
Qu     160393 E=     -404.8900964116 steps=  407 RMS= 0.98103E-03 Markov E=    -411.3729955     t=   652145.4
Qu     160394 E=     -406.5828605629 steps=  693 RMS= 0.94697E-03 Markov E=    -411.3729955     t=   652147.7
Qu     160395 E=     -411.3729794459 steps=  348 RMS= 0.97474E-03 Markov E=    -411.3729955     t=   652148.6
Qu     160396 E=     -385.7962153644 steps=  582 RMS= 0.81544E-03 Markov E=    -411.3729794     t=   652150.5
Qu     160397 E=     -406.5828605644 steps=  380 RMS= 0.99331E-03 Markov E=    -411.3729794     t=   652151.5
Qu     160398 E=     -411.3729673601 steps=  687 RMS= 0.92186E-03 Markov E=    -411.3729794     t=   652153.8
Qu     160399 E=     -400.7974163832 steps=  906 RMS= 0.94661E-03 Markov E=    -411.3729674     t=   652157.1
Qu     160400 E=     -391.2840578214 steps=  732 RMS= 0.87140E-03 Markov E=    -411.3729674     t=   652159.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     160401 E=     -411.3729750577 steps=  415 RMS= 0.88902E-03 Markov E=    -411.3729674     t=   652160.9
Qu     160402 E=     -406.5828771071 steps=  561 RMS= 0.99643E-03 Markov E=    -411.3729751     t=   652162.6
Qu     160403 E=     -403.9675912491 steps=  430 RMS= 0.99564E-03 Markov E=    -411.3729751     t=   652163.9
Qu     160404 E=     -403.6554839856 steps=  519 RMS= 0.77357E-03 Markov E=    -411.3729751     t=   652165.5
Qu     160405 E=     -381.1103477655 steps=  704 RMS= 0.94874E-03 Markov E=    -411.3729751     t=   652167.9
Qu     160406 E=     -411.3729840568 steps=  438 RMS= 0.97448E-03 Markov E=    -411.3729751     t=   652169.2
Qu     160407 E=     -406.5676024385 steps=  677 RMS= 0.75672E-03 Markov E=    -411.3729841     t=   652171.5
Qu     160408 E=     -400.7881015684 steps=  661 RMS= 0.99269E-03 Markov E=    -411.3729841     t=   652173.7
Qu     160409 E=     -411.3729779549 steps=  632 RMS= 0.94573E-03 Markov E=    -411.3729841     t=   652175.8
Qu     160410 E=     -411.3729769627 steps=  361 RMS= 0.84387E-03 Markov E=    -411.3729780     t=   652176.8
Qu     160411 E=     -401.4850768730 steps=  770 RMS= 0.91546E-03 Markov E=    -411.3729770     t=   652179.5
Qu     160412 E=     -406.5862663784 steps=  719 RMS= 0.83192E-03 Markov E=    -411.3729770     t=   652182.0
Qu     160413 E=     -406.5828732226 steps=  430 RMS= 0.94381E-03 Markov E=    -411.3729770     t=   652183.2
Qu     160414 E=     -411.3729800847 steps=  328 RMS= 0.89725E-03 Markov E=    -411.3729770     t=   652184.1
Qu     160415 E=   147605.8313948636 steps= 2849 RMS= 0.65760E-03 Markov E=    -411.3729801     t=   652196.4
Qu     160416 E=     -406.5828725721 steps=  435 RMS= 0.88266E-03 Markov E=    -411.3729801     t=   652197.7
Qu     160417 E=     -411.3729934270 steps=  773 RMS= 0.86216E-03 Markov E=    -411.3729801     t=   652200.4
Qu     160418 E=     -411.3730122369 steps=  480 RMS= 0.92845E-03 Markov E=    -411.3729934     t=   652201.8
Qu     160419 E=     -393.9144669047 steps=  419 RMS= 0.86504E-03 Markov E=    -411.3730122     t=   652203.0
Qu     160420 E=     -391.2078177015 steps=  689 RMS= 0.98274E-03 Markov E=    -411.3730122     t=   652205.4
Qu     160421 E=     -393.5990891517 steps=  695 RMS= 0.81342E-03 Markov E=    -411.3730122     t=   652207.7
Qu     160422 E=     -406.5828711511 steps=  469 RMS= 0.96498E-03 Markov E=    -411.3730122     t=   652209.1
Qu     160423 E=     -401.4828048598 steps=  554 RMS= 0.99711E-03 Markov E=    -411.3730122     t=   652210.9
Qu     160424 E=     -406.5828542039 steps=  479 RMS= 0.92622E-03 Markov E=    -411.3730122     t=   652212.3
Qu     160425 E=     -401.5117955873 steps=  474 RMS= 0.98659E-03 Markov E=    -411.3730122     t=   652213.7
Qu     160426 E=     3279.7411308447 steps=  799 RMS= 0.84371E-03 Markov E=    -411.3730122     t=   652216.4
Qu     160427 E=     -398.9551581530 steps=  395 RMS= 0.97930E-03 Markov E=    -411.3730122     t=   652217.5
Qu     160428 E=     -398.9624947917 steps=  856 RMS= 0.99048E-03 Markov E=    -411.3730122     t=   652220.5
Qu     160429 E=     -398.9551355130 steps=  378 RMS= 0.91225E-03 Markov E=    -411.3730122     t=   652221.6
Qu     160430 E=     -398.7049583367 steps=  391 RMS= 0.77712E-03 Markov E=    -411.3730122     t=   652222.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160431  did not converge
Qu     160431 E=  1644857.4646314360 steps= 8675 RMS= 0.26991E-01 Markov E=    -411.3730122     t=   652261.9
Qu     160432 E=     -395.8618521857 steps=  971 RMS= 0.70756E-03 Markov E=    -411.3730122     t=   652265.5
Qu     160433 E=     -411.3735055109 steps=  770 RMS= 0.95371E-03 Markov E=    -411.3730122     t=   652268.2
Qu     160434 E=     -400.8829924336 steps=  539 RMS= 0.88828E-03 Markov E=    -411.3735055     t=   652269.9
Qu     160435 E=     -398.9551302378 steps=  368 RMS= 0.93428E-03 Markov E=    -411.3735055     t=   652270.9
Qu     160436 E=     -406.5829385014 steps=  541 RMS= 0.98772E-03 Markov E=    -411.3735055     t=   652272.5
Qu     160437 E=     -394.9853250080 steps=  914 RMS= 0.76773E-03 Markov E=    -411.3735055     t=   652275.9
Qu     160438 E=     -406.5828810822 steps=  410 RMS= 0.93972E-03 Markov E=    -411.3735055     t=   652277.0
Qu     160439 E=     2101.7736367451 steps=  512 RMS= 0.90370E-03 Markov E=    -411.3735055     t=   652278.6
Qu     160440 E=     -398.9551177684 steps=  354 RMS= 0.95673E-03 Markov E=    -411.3735055     t=   652279.5
Qu     160441 E=     -395.1224910710 steps=  508 RMS= 0.99246E-03 Markov E=    -411.3735055     t=   652281.0
Qu     160442 E=     -401.4827937528 steps=  411 RMS= 0.87971E-03 Markov E=    -411.3735055     t=   652282.2
Qu     160443 E=     -396.6445725150 steps=  830 RMS= 0.75156E-03 Markov E=    -411.3735055     t=   652285.1
Qu     160444 E=     -411.3729789211 steps=  282 RMS= 0.95598E-03 Markov E=    -411.3735055     t=   652285.8
Qu     160445 E=     -398.3098258991 steps=  814 RMS= 0.73127E-03 Markov E=    -411.3729789     t=   652288.8
Qu     160446 E=     -411.3729797267 steps=  323 RMS= 0.84929E-03 Markov E=    -411.3729789     t=   652289.6
Qu     160447 E=     -397.5189159991 steps=  620 RMS= 0.76423E-03 Markov E=    -411.3729797     t=   652291.6
Qu     160448 E=     -411.4005367261 steps=  710 RMS= 0.98879E-03 Markov E=    -411.3729797     t=   652294.0
Qu     160449 E=     -406.5828541783 steps=  419 RMS= 0.88563E-03 Markov E=    -411.4005367     t=   652295.2
Qu     160450 E=     -384.6404807764 steps=  599 RMS= 0.99685E-03 Markov E=    -411.4005367     t=   652297.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     160451 E=     -389.8096292613 steps=  746 RMS= 0.90836E-03 Markov E=    -411.4005367     t=   652299.8
Qu     160452 E=     -406.5828672356 steps=  631 RMS= 0.95088E-03 Markov E=    -411.4005367     t=   652301.9
Qu     160453 E=     -400.7883548376 steps=  785 RMS= 0.60239E-03 Markov E=    -411.4005367     t=   652304.7
Qu     160454 E=     -380.3770125814 steps=  576 RMS= 0.93030E-03 Markov E=    -411.4005367     t=   652306.6
Qu     160455 E=     -407.0353807238 steps=  923 RMS= 0.91682E-03 Markov E=    -411.4005367     t=   652309.9
Qu     160456 E=     -411.3729567012 steps=  338 RMS= 0.96639E-03 Markov E=    -411.4005367     t=   652310.8
Qu     160457 E=     -402.9738992276 steps=  416 RMS= 0.98279E-03 Markov E=    -411.3729567     t=   652312.0
Qu     160458 E=     -406.5828713482 steps=  518 RMS= 0.91684E-03 Markov E=    -411.3729567     t=   652313.6
Qu     160459 E=     -406.5831541560 steps=  610 RMS= 0.99763E-03 Markov E=    -411.3729567     t=   652315.6
Qu     160460 E=     -406.5828293152 steps=  420 RMS= 0.99478E-03 Markov E=    -411.3729567     t=   652316.8
Qu     160461 E=     -411.3729728883 steps=  448 RMS= 0.92373E-03 Markov E=    -411.3729567     t=   652318.1
Qu     160462 E=     2931.7904137347 steps=  913 RMS= 0.93453E-03 Markov E=    -411.3729729     t=   652321.4
Qu     160463 E=     -406.6543812902 steps=  566 RMS= 0.95511E-03 Markov E=    -411.3729729     t=   652323.2
Qu     160464 E=     -411.3729786131 steps=  401 RMS= 0.98322E-03 Markov E=    -411.3729729     t=   652324.3
Qu     160465 E=     -411.4814815634 steps=  740 RMS= 0.98109E-03 Markov E=    -411.3729786     t=   652326.9
Qu     160466 E=     -406.6144331274 steps=  535 RMS= 0.99549E-03 Markov E=    -411.4814816     t=   652328.5
Qu     160467 E=     -406.5828372857 steps=  457 RMS= 0.85911E-03 Markov E=    -411.4814816     t=   652329.9
Qu     160468 E=     -411.3729693282 steps=  378 RMS= 0.97562E-03 Markov E=    -411.4814816     t=   652330.9
Qu     160469 E=     -388.8419270560 steps=  793 RMS= 0.90277E-03 Markov E=    -411.3729693     t=   652333.7
Qu     160470 E=     -398.9551441172 steps=  430 RMS= 0.99647E-03 Markov E=    -411.3729693     t=   652334.9
Qu     160471 E=     -411.3729804220 steps=  443 RMS= 0.96568E-03 Markov E=    -411.3729693     t=   652336.2
Qu     160472 E=     -404.4903223409 steps=  509 RMS= 0.91675E-03 Markov E=    -411.3729804     t=   652337.8
Qu     160473 E=     -406.9126947131 steps=  549 RMS= 0.86317E-03 Markov E=    -411.3729804     t=   652339.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160474  did not converge
Qu     160474 E=     -390.5886006433 steps=  989 RMS= 0.54133E-01 Markov E=    -411.3729804     t=   652343.2
Qu     160475 E=     -411.3729570278 steps=  289 RMS= 0.93105E-03 Markov E=    -411.3729804     t=   652343.9
Qu     160476 E=     -388.0090729545 steps=  690 RMS= 0.92056E-03 Markov E=    -411.3729570     t=   652346.3
Qu     160477 E=     -406.5828409777 steps=  382 RMS= 0.98622E-03 Markov E=    -411.3729570     t=   652347.3
Qu     160478 E=     -406.5828684098 steps=  419 RMS= 0.97823E-03 Markov E=    -411.3729570     t=   652348.5
Qu     160479 E=     -396.3239860795 steps=  797 RMS= 0.72733E-03 Markov E=    -411.3729570     t=   652351.3
Qu     160480 E=     -396.3227077760 steps=  653 RMS= 0.75134E-03 Markov E=    -411.3729570     t=   652353.4
Qu     160481 E=     -398.2820775314 steps=  603 RMS= 0.89456E-03 Markov E=    -411.3729570     t=   652355.4
Qu     160482 E=     -411.3729690314 steps=  347 RMS= 0.91368E-03 Markov E=    -411.3729570     t=   652356.3
Qu     160483 E=     -411.0197545843 steps=  410 RMS= 0.91261E-03 Markov E=    -411.3729690     t=   652357.5
Qu     160484 E=     -411.3729755894 steps=  398 RMS= 0.96134E-03 Markov E=    -411.3729690     t=   652358.6
Qu     160485 E=     -406.5828586987 steps=  522 RMS= 0.92825E-03 Markov E=    -411.3729756     t=   652360.2
Qu     160486 E=     -411.3729858403 steps=  571 RMS= 0.92288E-03 Markov E=    -411.3729756     t=   652362.0
Qu     160487 E=     -393.1062772871 steps=  788 RMS= 0.96693E-03 Markov E=    -411.3729858     t=   652364.8
Qu     160488 E=     -406.5828753526 steps=  399 RMS= 0.75150E-03 Markov E=    -411.3729858     t=   652366.0
Qu     160489 E=     -411.3729731343 steps=  340 RMS= 0.95342E-03 Markov E=    -411.3729858     t=   652366.9
Qu     160490 E=     -400.9699683651 steps=  469 RMS= 0.93541E-03 Markov E=    -411.3729731     t=   652368.3
Qu     160491 E=     -411.3729662224 steps=  350 RMS= 0.91197E-03 Markov E=    -411.3729731     t=   652369.2
Qu     160492 E=     -406.5828525946 steps=  353 RMS= 0.87285E-03 Markov E=    -411.3729662     t=   652370.1
Qu     160493 E=     -411.3729401719 steps=  348 RMS= 0.98917E-03 Markov E=    -411.3729662     t=   652371.0
Qu     160494 E=     -384.2225382915 steps=  649 RMS= 0.96816E-03 Markov E=    -411.3729402     t=   652373.2
Qu     160495 E=     -403.9675796123 steps=  414 RMS= 0.81790E-03 Markov E=    -411.3729402     t=   652374.4
WARNING - Quench  160496  did not converge
Qu     160496 E=   971913.0344026512 steps=10000 RMS= 0.64963     Markov E=    -411.3729402     t=   652418.7
Qu     160497 E=     -406.6880070434 steps=  862 RMS= 0.61066E-03 Markov E=    -411.3729402     t=   652421.8
Qu     160498 E=     -406.5894277954 steps=  576 RMS= 0.97812E-03 Markov E=    -411.3729402     t=   652423.6
Qu     160499 E=     -411.3729476205 steps=  352 RMS= 0.93734E-03 Markov E=    -411.3729402     t=   652424.6
Qu     160500 E=     -406.5828784885 steps=  497 RMS= 0.85445E-03 Markov E=    -411.3729476     t=   652426.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     160501 E=     -398.9551321621 steps=  374 RMS= 0.81043E-03 Markov E=    -411.3729476     t=   652427.1
Qu     160502 E=     -411.3729610899 steps=  439 RMS= 0.97604E-03 Markov E=    -411.3729476     t=   652428.4
Qu     160503 E=     -406.5828859581 steps=  700 RMS= 0.74902E-03 Markov E=    -411.3729611     t=   652430.8
Qu     160504 E=     -406.6008867639 steps=  453 RMS= 0.97591E-03 Markov E=    -411.3729611     t=   652432.1
Qu     160505 E=     -391.2579739719 steps=  856 RMS= 0.85172E-03 Markov E=    -406.6008868     t=   652435.3
Qu     160506 E=     -411.3729870994 steps=  489 RMS= 0.81887E-03 Markov E=    -406.6008868     t=   652436.8
Qu     160507 E=     -399.6001006320 steps=  589 RMS= 0.76332E-03 Markov E=    -411.3729871     t=   652438.7
Qu     160508 E=     -397.1096876717 steps=  583 RMS= 0.95938E-03 Markov E=    -411.3729871     t=   652440.6
Qu     160509 E=     -406.5828643745 steps=  448 RMS= 0.95768E-03 Markov E=    -411.3729871     t=   652441.9
Qu     160510 E=     -406.5828797846 steps=  506 RMS= 0.76187E-03 Markov E=    -411.3729871     t=   652443.5
Qu     160511 E=     -401.5095964304 steps=  460 RMS= 0.81447E-03 Markov E=    -411.3729871     t=   652444.8
Qu     160512 E=     -411.3729658452 steps=  333 RMS= 0.86896E-03 Markov E=    -411.3729871     t=   652445.7
Qu     160513 E=     -406.5828528301 steps=  405 RMS= 0.88763E-03 Markov E=    -411.3729658     t=   652446.8
WARNING - Quench  160514  did not converge
Qu     160514 E=   609820.5889122519 steps=10000 RMS= 0.56512     Markov E=    -411.3729658     t=   652491.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160515  did not converge
Qu     160515 E=   407370.2098074824 steps= 4676 RMS= 0.72220E-01 Markov E=    -411.3729658     t=   652512.7
Qu     160516 E=     -411.3729580662 steps=  327 RMS= 0.88440E-03 Markov E=    -411.3729658     t=   652513.6
Qu     160517 E=     -411.3729834727 steps=  394 RMS= 0.91111E-03 Markov E=    -411.3729581     t=   652514.6
Qu     160518 E=     -411.3729538269 steps=  351 RMS= 0.89023E-03 Markov E=    -411.3729835     t=   652515.6
Qu     160519 E=     -411.3729825587 steps=  456 RMS= 0.95446E-03 Markov E=    -411.3729538     t=   652516.9
Qu     160520 E=     -381.6829021089 steps=  564 RMS= 0.84448E-03 Markov E=    -411.3729826     t=   652518.7
Qu     160521 E=     -378.4949684272 steps=  900 RMS= 0.82715E-03 Markov E=    -411.3729826     t=   652522.0
Qu     160522 E=     2106.1066012928 steps=  883 RMS= 0.85459E-03 Markov E=    -411.3729826     t=   652525.2
Qu     160523 E=     -411.3729825388 steps=  703 RMS= 0.61890E-03 Markov E=    -411.3729826     t=   652527.6
Qu     160524 E=     -406.5828714839 steps=  416 RMS= 0.97582E-03 Markov E=    -411.3729825     t=   652528.8
Qu     160525 E=     -411.3729744830 steps=  313 RMS= 0.89654E-03 Markov E=    -411.3729825     t=   652529.6
Qu     160526 E=     -397.6136656495 steps=  478 RMS= 0.86942E-03 Markov E=    -411.3729745     t=   652531.0
Qu     160527 E=     -411.3729801619 steps=  354 RMS= 0.79686E-03 Markov E=    -411.3729745     t=   652531.9
Qu     160528 E=     -390.0331478331 steps=  458 RMS= 0.79249E-03 Markov E=    -411.3729802     t=   652533.3
Qu     160529 E=     -411.3729849181 steps=  411 RMS= 0.99688E-03 Markov E=    -411.3729802     t=   652534.4
Qu     160530 E=     -411.3729637930 steps=  418 RMS= 0.96777E-03 Markov E=    -411.3729849     t=   652535.6
Qu     160531 E=     -398.9551542045 steps=  598 RMS= 0.78099E-03 Markov E=    -411.3729638     t=   652537.6
Qu     160532 E=     -410.7749301464 steps=  607 RMS= 0.99361E-03 Markov E=    -411.3729638     t=   652539.6
Qu     160533 E=     -396.6724277601 steps=  526 RMS= 0.87116E-03 Markov E=    -410.7749301     t=   652541.2
Qu     160534 E=     -410.7749273921 steps=  398 RMS= 0.98048E-03 Markov E=    -410.7749301     t=   652542.3
Qu     160535 E=     -406.9126876822 steps=  495 RMS= 0.91590E-03 Markov E=    -410.7749274     t=   652543.8
Qu     160536 E=     -401.0142809818 steps=  483 RMS= 0.98247E-03 Markov E=    -406.9126877     t=   652545.3
Qu     160537 E=     -401.0142854249 steps=  500 RMS= 0.96552E-03 Markov E=    -401.0142810     t=   652546.8
Qu     160538 E=     -389.9897144066 steps=  488 RMS= 0.91541E-03 Markov E=    -401.0142854     t=   652548.2
Qu     160539 E=     3275.6305620083 steps=  735 RMS= 0.69936E-03 Markov E=    -401.0142854     t=   652550.8
Qu     160540 E=     -401.0142961816 steps=  509 RMS= 0.82326E-03 Markov E=    -401.0142854     t=   652552.4
Qu     160541 E=     -401.0142926656 steps=  335 RMS= 0.93100E-03 Markov E=    -401.0142962     t=   652553.3
Qu     160542 E=     -401.0142952278 steps=  492 RMS= 0.99896E-03 Markov E=    -401.0142927     t=   652554.8
Qu     160543 E=     -401.0142819268 steps=  427 RMS= 0.94922E-03 Markov E=    -401.0142952     t=   652556.0
Qu     160544 E=     -401.0142676094 steps=  322 RMS= 0.82719E-03 Markov E=    -401.0142819     t=   652556.8
Qu     160545 E=     -382.0790601132 steps=  648 RMS= 0.90091E-03 Markov E=    -401.0142676     t=   652558.9
Qu     160546 E=     -386.5138174939 steps=  574 RMS= 0.71945E-03 Markov E=    -401.0142676     t=   652560.8
Qu     160547 E=     -400.0073167829 steps=  478 RMS= 0.95802E-03 Markov E=    -401.0142676     t=   652562.2
Qu     160548 E=     -392.8457345383 steps=  437 RMS= 0.80087E-03 Markov E=    -401.0142676     t=   652563.4
Qu     160549 E=     -401.0142641773 steps=  388 RMS= 0.97661E-03 Markov E=    -401.0142676     t=   652564.5
Qu     160550 E=     -401.0142598559 steps=  374 RMS= 0.93242E-03 Markov E=    -401.0142642     t=   652565.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     160551 E=     -404.4719406722 steps=  513 RMS= 0.95278E-03 Markov E=    -401.0142599     t=   652567.0
Qu     160552 E=     -387.9306578357 steps=  483 RMS= 0.97004E-03 Markov E=    -404.4719407     t=   652568.5
Qu     160553 E=     -396.7238985932 steps=  469 RMS= 0.84435E-03 Markov E=    -404.4719407     t=   652569.8
Qu     160554 E=     -397.9071783687 steps=  483 RMS= 0.92649E-03 Markov E=    -404.4719407     t=   652571.3
Qu     160555 E=     -404.4826431645 steps=  400 RMS= 0.99625E-03 Markov E=    -404.4719407     t=   652572.4
Qu     160556 E=     -401.0142989845 steps=  666 RMS= 0.67716E-03 Markov E=    -404.4826432     t=   652574.7
Qu     160557 E=     -376.9807077445 steps=  758 RMS= 0.69307E-03 Markov E=    -404.4826432     t=   652577.1
Qu     160558 E=     -401.0190444729 steps=  717 RMS= 0.96534E-03 Markov E=    -404.4826432     t=   652579.5
Qu     160559 E=     -400.9494058563 steps=  916 RMS= 0.86552E-03 Markov E=    -404.4826432     t=   652582.8
Qu     160560 E=     -384.9232257443 steps=  492 RMS= 0.91072E-03 Markov E=    -404.4826432     t=   652584.3
Qu     160561 E=     -392.3549643985 steps=  484 RMS= 0.95690E-03 Markov E=    -404.4826432     t=   652585.8
Qu     160562 E=     -388.6719220146 steps=  493 RMS= 0.93534E-03 Markov E=    -404.4826432     t=   652587.2
Qu     160563 E=     -404.4826135567 steps=  326 RMS= 0.99435E-03 Markov E=    -404.4826432     t=   652588.1
Qu     160564 E=     -401.0142840153 steps=  471 RMS= 0.94203E-03 Markov E=    -404.4826136     t=   652589.5
Qu     160565 E=     -404.4826683279 steps=  471 RMS= 0.88585E-03 Markov E=    -404.4826136     t=   652590.8
Qu     160566 E=     -404.4826378119 steps=  355 RMS= 0.98638E-03 Markov E=    -404.4826683     t=   652591.8
Qu     160567 E=     -399.3584198733 steps=  936 RMS= 0.69447E-03 Markov E=    -404.4826378     t=   652595.1
Qu     160568 E=     -404.4826607058 steps=  498 RMS= 0.96053E-03 Markov E=    -404.4826378     t=   652596.6
Qu     160569 E=     -400.5099956065 steps=  906 RMS= 0.89388E-03 Markov E=    -404.4826607     t=   652599.8
Qu     160570 E=     -404.4826320472 steps=  323 RMS= 0.79314E-03 Markov E=    -404.4826607     t=   652600.7
Qu     160571 E=     -392.7524491842 steps=  413 RMS= 0.91665E-03 Markov E=    -404.4826320     t=   652601.8
Qu     160572 E=     -404.4826455377 steps=  334 RMS= 0.99456E-03 Markov E=    -404.4826320     t=   652602.7
Qu     160573 E=     -401.0145946836 steps=  757 RMS= 0.67194E-03 Markov E=    -404.4826455     t=   652605.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160574  did not converge
Qu     160574 E=  1644851.9925443040 steps= 9015 RMS= 0.69483E-01 Markov E=    -404.4826455     t=   652646.2
Qu     160575 E=     -389.2677502183 steps=  658 RMS= 0.99716E-03 Markov E=    -404.4826455     t=   652648.5
Qu     160576 E=     -404.4826405767 steps=  362 RMS= 0.85549E-03 Markov E=    -404.4826455     t=   652649.4
Qu     160577 E=     -393.1632250304 steps=  756 RMS= 0.96529E-03 Markov E=    -404.4826406     t=   652652.0
Qu     160578 E=     -406.9127298581 steps=  930 RMS= 0.91979E-03 Markov E=    -404.4826406     t=   652655.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160579  did not converge
Qu     160579 E=  1644849.3236495720 steps= 9048 RMS= 0.25435E-01 Markov E=    -406.9127299     t=   652696.6
Qu     160580 E=     -406.9126881747 steps=  411 RMS= 0.79719E-03 Markov E=    -406.9127299     t=   652697.7
Qu     160581 E=     -406.9500837675 steps=  431 RMS= 0.82692E-03 Markov E=    -406.9126882     t=   652699.0
Qu     160582 E=     -400.9247049973 steps=  464 RMS= 0.81477E-03 Markov E=    -406.9500838     t=   652700.4
Qu     160583 E=     -406.9500831383 steps=  560 RMS= 0.82975E-03 Markov E=    -406.9500838     t=   652702.1
Qu     160584 E=     -406.7695725976 steps=  826 RMS= 0.98324E-03 Markov E=    -406.9500831     t=   652705.0
Qu     160585 E=     -400.2577496399 steps=  462 RMS= 0.96196E-03 Markov E=    -406.7695726     t=   652706.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160586  did not converge
Qu     160586 E=     -407.2029373860 steps=  988 RMS= 0.20259E-01 Markov E=    -400.2577496     t=   652710.2
Qu     160587 E=     -406.9500445139 steps=  377 RMS= 0.80613E-03 Markov E=    -407.2029374     t=   652711.2
Qu     160588 E=     -406.9500497526 steps=  367 RMS= 0.96748E-03 Markov E=    -406.9500445     t=   652712.2
Qu     160589 E=     -406.9500828008 steps=  480 RMS= 0.98370E-03 Markov E=    -406.9500498     t=   652713.7
Qu     160590 E=     -406.9499397602 steps=  323 RMS= 0.98906E-03 Markov E=    -406.9500828     t=   652714.5
Qu     160591 E=     -406.9500097369 steps=  391 RMS= 0.93001E-03 Markov E=    -406.9499398     t=   652715.6
Qu     160592 E=     -386.7477916421 steps=  661 RMS= 0.81912E-03 Markov E=    -406.9500097     t=   652717.8
Qu     160593 E=     -404.5237561579 steps=  463 RMS= 0.87267E-03 Markov E=    -406.9500097     t=   652719.3
Qu     160594 E=     -406.9500823862 steps=  476 RMS= 0.85594E-03 Markov E=    -406.9500097     t=   652720.9
Qu     160595 E=     -406.9500707070 steps=  454 RMS= 0.90224E-03 Markov E=    -406.9500824     t=   652722.4
Qu     160596 E=     -402.1377109555 steps=  451 RMS= 0.94234E-03 Markov E=    -406.9500707     t=   652723.9
Qu     160597 E=     -409.6451766166 steps=  423 RMS= 0.82066E-03 Markov E=    -406.9500707     t=   652725.2
Qu     160598 E=     -406.9500810486 steps=  486 RMS= 0.96345E-03 Markov E=    -409.6451766     t=   652726.9
Qu     160599 E=     -406.9500611693 steps=  384 RMS= 0.96856E-03 Markov E=    -406.9500810     t=   652728.1
Qu     160600 E=     -401.6074276678 steps=  407 RMS= 0.94181E-03 Markov E=    -406.9500612     t=   652729.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     160601 E=     -374.0577538356 steps= 1382 RMS= 0.79485E-03 Markov E=    -406.9500612     t=   652739.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160602  did not converge
Qu     160602 E=   557867.6625476045 steps= 6402 RMS= 0.46762E-01 Markov E=    -406.9500612     t=   652775.5
Qu     160603 E=     -406.9500680830 steps=  391 RMS= 0.85036E-03 Markov E=    -406.9500612     t=   652776.7
Qu     160604 E=     -407.0587924541 steps=  758 RMS= 0.70123E-03 Markov E=    -406.9500681     t=   652779.7
Qu     160605 E=     2104.1750984153 steps=  622 RMS= 0.75958E-03 Markov E=    -407.0587925     t=   652782.1
Qu     160606 E=     -407.0695163082 steps=  309 RMS= 0.95008E-03 Markov E=    -407.0587925     t=   652782.9
Qu     160607 E=     -407.0695454345 steps=  475 RMS= 0.71333E-03 Markov E=    -407.0695163     t=   652784.5
Qu     160608 E=     -403.6162874169 steps=  476 RMS= 0.96276E-03 Markov E=    -407.0695454     t=   652786.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160609  did not converge
Qu     160609 E=   919925.4042320392 steps= 8392 RMS= 0.11943E-01 Markov E=    -403.6162874     t=   652832.7
Qu     160610 E=     -403.6163127586 steps=  495 RMS= 0.86791E-03 Markov E=    -403.6162874     t=   652834.4
Qu     160611 E=     -392.6435010206 steps=  604 RMS= 0.90834E-03 Markov E=    -403.6163128     t=   652836.7
Qu     160612 E=     -403.6162726775 steps=  433 RMS= 0.97460E-03 Markov E=    -403.6163128     t=   652838.1
Qu     160613 E=     -402.1376988696 steps=  501 RMS= 0.97322E-03 Markov E=    -403.6162727     t=   652839.8
Qu     160614 E=     -403.6163103555 steps=  545 RMS= 0.97592E-03 Markov E=    -403.6162727     t=   652841.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160615  did not converge
Qu     160615 E=   418358.7100597511 steps= 5982 RMS= 0.15679E-01 Markov E=    -403.6163104     t=   652874.7
Qu     160616 E=     -393.0265715238 steps=  518 RMS= 0.66334E-03 Markov E=    -403.6163104     t=   652876.6
Qu     160617 E=     -400.5510911268 steps=  452 RMS= 0.87283E-03 Markov E=    -403.6163104     t=   652878.0
Qu     160618 E=     -395.5077605235 steps=  441 RMS= 0.90430E-03 Markov E=    -403.6163104     t=   652879.5
Qu     160619 E=     -403.6163065508 steps=  354 RMS= 0.98095E-03 Markov E=    -403.6163104     t=   652880.5
Qu     160620 E=     -403.6163224375 steps=  612 RMS= 0.92260E-03 Markov E=    -403.6163066     t=   652882.9
Qu     160621 E=     -403.6162871089 steps=  407 RMS= 0.95014E-03 Markov E=    -403.6163224     t=   652884.1
Qu     160622 E=     -403.6163155211 steps=  494 RMS= 0.92423E-03 Markov E=    -403.6162871     t=   652885.8
Qu     160623 E=     -397.9762102472 steps=  456 RMS= 0.79236E-03 Markov E=    -403.6163155     t=   652887.3
Qu     160624 E=     -390.5072086674 steps=  718 RMS= 0.97718E-03 Markov E=    -403.6163155     t=   652890.3
Qu     160625 E=     2925.7022414772 steps=  916 RMS= 0.99619E-03 Markov E=    -403.6163155     t=   652894.3
Qu     160626 E=     -403.6163081335 steps=  506 RMS= 0.96575E-03 Markov E=    -403.6163155     t=   652896.1
Qu     160627 E=     -394.1684927551 steps=  700 RMS= 0.86456E-03 Markov E=    -403.6163081     t=   652898.9
Qu     160628 E=     -407.0695121349 steps=  397 RMS= 0.97696E-03 Markov E=    -403.6163081     t=   652900.1
Qu     160629 E=     -385.7725987367 steps=  659 RMS= 0.88900E-03 Markov E=    -407.0695121     t=   652902.6
Qu     160630 E=     -403.5419081452 steps=  684 RMS= 0.91641E-03 Markov E=    -407.0695121     t=   652905.3
Qu     160631 E=     -403.6163430864 steps=  846 RMS= 0.40051E-03 Markov E=    -407.0695121     t=   652909.0
Qu     160632 E=     -399.2723063833 steps=  442 RMS= 0.98522E-03 Markov E=    -407.0695121     t=   652910.4
Qu     160633 E=     -407.0695242098 steps=  394 RMS= 0.97886E-03 Markov E=    -407.0695121     t=   652911.5
Qu     160634 E=     -407.0695234290 steps=  317 RMS= 0.77507E-03 Markov E=    -407.0695242     t=   652912.4
Qu     160635 E=     -403.6189516124 steps=  724 RMS= 0.98827E-03 Markov E=    -407.0695234     t=   652915.3
Qu     160636 E=     -382.5990789382 steps= 1100 RMS= 0.86119E-03 Markov E=    -403.6189516     t=   652920.0
Qu     160637 E=     -404.5499107798 steps=  560 RMS= 0.94767E-03 Markov E=    -403.6189516     t=   652922.1
Qu     160638 E=     -400.0186472052 steps=  379 RMS= 0.94735E-03 Markov E=    -404.5499108     t=   652923.2
Qu     160639 E=     -404.8926854272 steps=  679 RMS= 0.93863E-03 Markov E=    -404.5499108     t=   652925.9
Qu     160640 E=     -402.0463797679 steps=  788 RMS= 0.71615E-03 Markov E=    -404.8926854     t=   652929.2
Qu     160641 E=     -402.0394224909 steps=  359 RMS= 0.99823E-03 Markov E=    -402.0463798     t=   652930.3
Qu     160642 E=     -402.0444193561 steps=  609 RMS= 0.69891E-03 Markov E=    -402.0394225     t=   652932.6
Qu     160643 E=     -402.0394235853 steps=  290 RMS= 0.99519E-03 Markov E=    -402.0444194     t=   652933.4
Qu     160644 E=     3285.6923082927 steps=  733 RMS= 0.92547E-03 Markov E=    -402.0394236     t=   652936.3
Qu     160645 E=   147610.9810117250 steps= 3871 RMS= 0.87662E-03 Markov E=    -402.0394236     t=   652957.1
Qu     160646 E=     -395.4554970723 steps=  442 RMS= 0.81311E-03 Markov E=    -402.0394236     t=   652958.6
Qu     160647 E=     -391.2600290412 steps=  830 RMS= 0.85757E-03 Markov E=    -402.0394236     t=   652962.0
Qu     160648 E=     -400.5114123222 steps=  397 RMS= 0.75938E-03 Markov E=    -402.0394236     t=   652963.2
Qu     160649 E=     -402.0394670269 steps=  343 RMS= 0.83712E-03 Markov E=    -402.0394236     t=   652964.2
Qu     160650 E=     -388.6937457641 steps=  502 RMS= 0.98699E-03 Markov E=    -402.0394670     t=   652965.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     160651 E=     -381.8407664663 steps=  598 RMS= 0.99037E-03 Markov E=    -402.0394670     t=   652968.1
Qu     160652 E=     -401.4501181153 steps=  460 RMS= 0.97098E-03 Markov E=    -402.0394670     t=   652969.7
Qu     160653 E=     -395.1679001156 steps=  793 RMS= 0.97988E-03 Markov E=    -401.4501181     t=   652973.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160654  did not converge
Qu     160654 E=   407369.6558457427 steps= 6900 RMS= 0.47363E-02 Markov E=    -401.4501181     t=   653011.3
Qu     160655 E=     -395.1679333390 steps=  453 RMS= 0.98826E-03 Markov E=    -401.4501181     t=   653012.7
Qu     160656 E=     -401.4501190625 steps=  368 RMS= 0.75685E-03 Markov E=    -401.4501181     t=   653013.8
Qu     160657 E=     -400.3107897627 steps=  591 RMS= 0.85113E-03 Markov E=    -401.4501191     t=   653016.0
Qu     160658 E=     -400.3107832965 steps=  455 RMS= 0.81834E-03 Markov E=    -400.3107898     t=   653017.5
Qu     160659 E=     -392.1272045114 steps=  492 RMS= 0.85554E-03 Markov E=    -400.3107833     t=   653019.1
Qu     160660 E=     -402.8834637986 steps=  501 RMS= 0.94647E-03 Markov E=    -400.3107833     t=   653020.9
Qu     160661 E=     -402.8834656394 steps=  354 RMS= 0.90412E-03 Markov E=    -402.8834638     t=   653021.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160662  did not converge
Qu     160662 E=     1566.1788000048 steps=  991 RMS=  48.768     Markov E=    -402.8834656     t=   653026.2
Qu     160663 E=     -402.2230222007 steps=  798 RMS= 0.90637E-03 Markov E=    -402.8834656     t=   653029.5
Qu     160664 E=     -389.1824323168 steps=  791 RMS= 0.99036E-03 Markov E=    -402.8834656     t=   653032.8
Qu     160665 E=     -402.8834661877 steps=  634 RMS= 0.90830E-03 Markov E=    -402.8834656     t=   653035.3
Qu     160666 E=     -388.0240258580 steps=  521 RMS= 0.99831E-03 Markov E=    -402.8834662     t=   653037.1
Qu     160667 E=     -399.8948781357 steps=  518 RMS= 0.91976E-03 Markov E=    -402.8834662     t=   653038.9
Qu     160668 E=     -387.8150232708 steps=  840 RMS= 0.96775E-03 Markov E=    -402.8834662     t=   653042.5
Qu     160669 E=     -389.1682345358 steps=  587 RMS= 0.85055E-03 Markov E=    -402.8834662     t=   653044.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160670  did not converge
Qu     160670 E=  1014866.8667986470 steps= 7936 RMS= 0.18467E-01 Markov E=    -402.8834662     t=   653088.4
Qu     160671 E=     -399.0297236006 steps=  508 RMS= 0.89156E-03 Markov E=    -402.8834662     t=   653090.1
Qu     160672 E=     -402.8698382245 steps=  540 RMS= 0.97666E-03 Markov E=    -402.8834662     t=   653092.0
Qu     160673 E=     -395.6256150382 steps=  709 RMS= 0.91724E-03 Markov E=    -402.8698382     t=   653095.0
Qu     160674 E=     -406.5214246119 steps=  445 RMS= 0.88271E-03 Markov E=    -402.8698382     t=   653096.4
Qu     160675 E=     -402.8244517250 steps=  521 RMS= 0.86916E-03 Markov E=    -406.5214246     t=   653098.2
Qu     160676 E=     -407.6556570028 steps=  367 RMS= 0.92843E-03 Markov E=    -402.8244517     t=   653099.3
Qu     160677 E=     -406.3774089361 steps=  384 RMS= 0.95097E-03 Markov E=    -407.6556570     t=   653100.4
Qu     160678 E=     -401.5911898009 steps=  606 RMS= 0.90193E-03 Markov E=    -407.6556570     t=   653102.8
Qu     160679 E=     -402.8274022334 steps=  567 RMS= 0.82762E-03 Markov E=    -407.6556570     t=   653104.8
Qu     160680 E=     -407.6556498828 steps=  412 RMS= 0.99683E-03 Markov E=    -407.6556570     t=   653106.1
Qu     160681 E=     -407.6556551152 steps=  309 RMS= 0.86968E-03 Markov E=    -407.6556499     t=   653106.9
Qu     160682 E=     2094.3631411510 steps=  789 RMS= 0.98384E-03 Markov E=    -407.6556551     t=   653110.2
Qu     160683 E=     -397.1917865882 steps=  454 RMS= 0.97659E-03 Markov E=    -407.6556551     t=   653111.6
Qu     160684 E=     -406.5214216764 steps=  386 RMS= 0.95742E-03 Markov E=    -407.6556551     t=   653112.8
Qu     160685 E=     -402.8244877652 steps=  528 RMS= 0.77641E-03 Markov E=    -407.6556551     t=   653114.7
Qu     160686 E=     -407.6556725250 steps=  343 RMS= 0.74113E-03 Markov E=    -407.6556551     t=   653115.6
Qu     160687 E=     -407.6556700224 steps=  394 RMS= 0.73918E-03 Markov E=    -407.6556725     t=   653116.8
Qu     160688 E=     -403.0242279776 steps=  653 RMS= 0.95576E-03 Markov E=    -407.6556700     t=   653119.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160689  did not converge
Qu     160689 E=   407362.5802085876 steps= 3715 RMS= 0.25992E-01 Markov E=    -407.6556700     t=   653139.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160690  did not converge
Qu     160690 E=   557879.4502392929 steps= 7522 RMS= 0.11774E-01 Markov E=    -407.6556700     t=   653180.6
Qu     160691 E=     -402.1216488273 steps=  444 RMS= 0.57680E-03 Markov E=    -407.6556700     t=   653182.0
Qu     160692 E=     -393.4049380684 steps=  663 RMS= 0.92422E-03 Markov E=    -407.6556700     t=   653184.6
Qu     160693 E=     -389.5040658751 steps=  982 RMS= 0.97762E-03 Markov E=    -407.6556700     t=   653189.0
Qu     160694 E=     -402.8244437546 steps=  419 RMS= 0.94815E-03 Markov E=    -407.6556700     t=   653190.2
Qu     160695 E=     -403.0259799922 steps=  872 RMS= 0.97395E-03 Markov E=    -402.8244438     t=   653194.0
Qu     160696 E=     -381.4528387502 steps=  622 RMS= 0.99508E-03 Markov E=    -403.0259800     t=   653196.4
Qu     160697 E=     -393.3999588293 steps=  611 RMS= 0.99481E-03 Markov E=    -403.0259800     t=   653198.7
Qu     160698 E=     -403.0595283159 steps=  666 RMS= 0.98044E-03 Markov E=    -403.0259800     t=   653201.3
Qu     160699 E=     -399.2882016599 steps=  686 RMS= 0.76986E-03 Markov E=    -403.0595283     t=   653204.1
Qu     160700 E=     -403.0241742014 steps=  396 RMS= 0.99974E-03 Markov E=    -403.0595283     t=   653205.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     160701 E=     -403.0242027029 steps=  531 RMS= 0.97143E-03 Markov E=    -403.0241742     t=   653207.3
Qu     160702 E=     -397.7766811356 steps=  356 RMS= 0.98732E-03 Markov E=    -403.0242027     t=   653208.3
Qu     160703 E=     -373.0460534118 steps=  591 RMS= 0.89136E-03 Markov E=    -403.0242027     t=   653210.4
Qu     160704 E=     2111.3940617050 steps=  796 RMS= 0.73729E-03 Markov E=    -403.0242027     t=   653213.7
Qu     160705 E=     -403.0116176491 steps=  772 RMS= 0.77603E-03 Markov E=    -403.0242027     t=   653216.9
Qu     160706 E=     -403.0242353517 steps=  509 RMS= 0.86888E-03 Markov E=    -403.0116176     t=   653218.6
Qu     160707 E=     -403.0242170702 steps=  409 RMS= 0.81404E-03 Markov E=    -403.0242354     t=   653219.9
Qu     160708 E=     -402.8244846123 steps=  465 RMS= 0.56851E-03 Markov E=    -403.0242171     t=   653221.5
Qu     160709 E=     -403.0242482874 steps=  526 RMS= 0.88136E-03 Markov E=    -403.0242171     t=   653223.4
Qu     160710 E=     -403.0242409460 steps=  454 RMS= 0.90544E-03 Markov E=    -403.0242483     t=   653224.9
Qu     160711 E=     -387.3391247957 steps=  546 RMS= 0.92112E-03 Markov E=    -403.0242409     t=   653226.9
Qu     160712 E=     -403.0583594550 steps=  352 RMS= 0.97612E-03 Markov E=    -403.0242409     t=   653227.9
Qu     160713 E=     -400.7733709349 steps=  379 RMS= 0.76430E-03 Markov E=    -403.0583595     t=   653229.0
Qu     160714 E=     2116.0480901703 steps=  684 RMS= 0.94080E-03 Markov E=    -403.0583595     t=   653231.7
Qu     160715 E=     -400.7670494352 steps=  511 RMS= 0.99796E-03 Markov E=    -403.0583595     t=   653233.5
Qu     160716 E=     -386.2126885020 steps=  930 RMS= 0.87855E-03 Markov E=    -403.0583595     t=   653237.6
Qu     160717 E=     -403.0584072329 steps=  407 RMS= 0.91302E-03 Markov E=    -403.0583595     t=   653238.9
Qu     160718 E=     -392.3635438536 steps=  883 RMS= 0.83471E-03 Markov E=    -403.0584072     t=   653242.7
Qu     160719 E=     -396.5011060457 steps=  867 RMS= 0.94913E-03 Markov E=    -403.0584072     t=   653246.4
Qu     160720 E=     -395.5938217701 steps=  397 RMS= 0.86745E-03 Markov E=    -403.0584072     t=   653247.6
Qu     160721 E=     -400.9695778828 steps=  555 RMS= 0.87740E-03 Markov E=    -403.0584072     t=   653249.7
Qu     160722 E=   295206.6903034167 steps= 5471 RMS= 0.91395E-03 Markov E=    -403.0584072     t=   653278.2
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
 AMIDE BOND CHECK FAILED - discarding structure
Qu     160723 E=     -374.1117861485 steps=  592 RMS= 0.97953E-03 Markov E=    -403.0584072     t=   653280.4
Qu     160724 E=     -388.5387920774 steps=  606 RMS= 0.91574E-03 Markov E=    -403.0584072     t=   653282.8
Qu     160725 E=     -386.5981407091 steps=  515 RMS= 0.96422E-03 Markov E=    -403.0584072     t=   653284.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160726  did not converge
Qu     160726 E=   147604.8772770745 steps= 3506 RMS= 0.49361E-02 Markov E=    -403.0584072     t=   653303.5
Qu     160727 E=     2930.0435805578 steps=  661 RMS= 0.83673E-03 Markov E=    -403.0584072     t=   653306.1
Qu     160728 E=     -386.9718955170 steps=  790 RMS= 0.97643E-03 Markov E=    -403.0584072     t=   653309.4
Qu     160729 E=     -390.5308517855 steps=  741 RMS= 0.59237E-03 Markov E=    -403.0584072     t=   653312.4
Qu     160730 E=     -384.6551768946 steps=  712 RMS= 0.78314E-03 Markov E=    -403.0584072     t=   653315.4
Qu     160731 E=     -391.5322118297 steps=  773 RMS= 0.93194E-03 Markov E=    -403.0584072     t=   653318.6
Qu     160732 E=     -393.3800669985 steps=  643 RMS= 0.78309E-03 Markov E=    -403.0584072     t=   653321.1
Qu     160733 E=     -402.2459980250 steps=  950 RMS= 0.66002E-03 Markov E=    -403.0584072     t=   653325.3
Qu     160734 E=     -405.9979790922 steps=  702 RMS= 0.83440E-03 Markov E=    -402.2459980     t=   653328.1
Qu     160735 E=     -391.4015225711 steps=  504 RMS= 0.78144E-03 Markov E=    -405.9979791     t=   653329.8
Qu     160736 E=     -403.4621843216 steps=  340 RMS= 0.98977E-03 Markov E=    -405.9979791     t=   653330.8
Qu     160737 E=     -390.0689467716 steps=  699 RMS= 0.98212E-03 Markov E=    -405.9979791     t=   653333.5
Qu     160738 E=     -402.2508362549 steps=  383 RMS= 0.95774E-03 Markov E=    -405.9979791     t=   653334.7
Qu     160739 E=     -405.9979824291 steps=  471 RMS= 0.99408E-03 Markov E=    -405.9979791     t=   653336.2
Qu     160740 E=     -402.0480306638 steps=  478 RMS= 0.94609E-03 Markov E=    -405.9979824     t=   653337.8
Qu     160741 E=     -401.8972557389 steps=  519 RMS= 0.98117E-03 Markov E=    -405.9979824     t=   653339.6
Qu     160742 E=     -405.9979647247 steps=  508 RMS= 0.91457E-03 Markov E=    -405.9979824     t=   653341.4
Qu     160743 E=     -402.2508943278 steps=  440 RMS= 0.88797E-03 Markov E=    -405.9979647     t=   653342.8
Qu     160744 E=     -365.4774601373 steps=  726 RMS= 0.73722E-03 Markov E=    -402.2508943     t=   653345.7
Qu     160745 E=     -400.9695880263 steps=  698 RMS= 0.86269E-03 Markov E=    -402.2508943     t=   653348.5
Qu     160746 E=     -400.9695277141 steps=  708 RMS= 0.95185E-03 Markov E=    -402.2508943     t=   653351.4
Qu     160747 E=     -392.7560234245 steps=  471 RMS= 0.93952E-03 Markov E=    -402.2508943     t=   653353.0
Qu     160748 E=     -378.4368392576 steps=  799 RMS= 0.99099E-03 Markov E=    -402.2508943     t=   653356.0
Qu     160749 E=     -398.0133554559 steps=  975 RMS= 0.57719E-03 Markov E=    -402.2508943     t=   653360.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160750  did not converge
Qu     160750 E=   418584.9317647148 steps= 5360 RMS= 0.37462E-02 Markov E=    -402.2508943     t=   653389.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     160751 E=     -386.6087226475 steps=  557 RMS= 0.92103E-03 Markov E=    -402.2508943     t=   653391.4
Qu     160752 E=     -388.8590849337 steps=  610 RMS= 0.94542E-03 Markov E=    -402.2508943     t=   653393.7
Qu     160753 E=     -398.1675012026 steps=  428 RMS= 0.82724E-03 Markov E=    -402.2508943     t=   653395.1
Qu     160754 E=     -406.3774195508 steps=  396 RMS= 0.87554E-03 Markov E=    -402.2508943     t=   653396.3
Qu     160755 E=     -402.8243989861 steps=  742 RMS= 0.72810E-03 Markov E=    -406.3774196     t=   653399.3
Qu     160756 E=     -406.3774140878 steps=  395 RMS= 0.86467E-03 Markov E=    -406.3774196     t=   653400.5
Qu     160757 E=     -402.8244832178 steps=  481 RMS= 0.77795E-03 Markov E=    -406.3774141     t=   653402.1
Qu     160758 E=     -396.8970356015 steps=  308 RMS= 0.98647E-03 Markov E=    -406.3774141     t=   653403.0
Qu     160759 E=     -393.0649612463 steps=  540 RMS= 0.77911E-03 Markov E=    -406.3774141     t=   653404.9
Qu     160760 E=     -395.9819464542 steps=  801 RMS= 0.86640E-03 Markov E=    -406.3774141     t=   653408.2
Qu     160761 E=     -384.3991232819 steps=  773 RMS= 0.81231E-03 Markov E=    -395.9819465     t=   653411.4
Qu     160762 E=     -394.4128160255 steps=  760 RMS= 0.97130E-03 Markov E=    -395.9819465     t=   653414.5
Qu     160763 E=     -395.9819259174 steps=  407 RMS= 0.94823E-03 Markov E=    -395.9819465     t=   653415.7
Qu     160764 E=     -395.9819065395 steps=  341 RMS= 0.99505E-03 Markov E=    -395.9819259     t=   653416.7
Qu     160765 E=     -388.4675346002 steps=  776 RMS= 0.91280E-03 Markov E=    -395.9819065     t=   653419.8
Qu     160766 E=     -391.0286961781 steps=  587 RMS= 0.99069E-03 Markov E=    -395.9819065     t=   653422.0
Qu     160767 E=     -407.6556766657 steps=  703 RMS= 0.92990E-03 Markov E=    -395.9819065     t=   653424.7
Qu     160768 E=     -403.0242133328 steps=  661 RMS= 0.81653E-03 Markov E=    -407.6556767     t=   653427.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160769  did not converge
Qu     160769 E=     -376.6009691286 steps=  995 RMS= 0.57756E-02 Markov E=    -407.6556767     t=   653431.8
Qu     160770 E=     -407.6556378427 steps=  298 RMS= 0.95895E-03 Markov E=    -407.6556767     t=   653432.6
Qu     160771 E=     -397.1921444597 steps=  539 RMS= 0.99253E-03 Markov E=    -407.6556378     t=   653434.5
Qu     160772 E=     -390.4962857593 steps=  725 RMS= 0.99016E-03 Markov E=    -407.6556378     t=   653437.3
Qu     160773 E=     -402.8244510520 steps=  497 RMS= 0.87347E-03 Markov E=    -407.6556378     t=   653439.0
Qu     160774 E=     -407.6556420863 steps=  311 RMS= 0.93576E-03 Markov E=    -407.6556378     t=   653439.8
Qu     160775 E=     -402.8244708331 steps=  444 RMS= 0.98185E-03 Markov E=    -407.6556421     t=   653441.3
Qu     160776 E=     -402.8244932709 steps=  685 RMS= 0.63181E-03 Markov E=    -407.6556421     t=   653444.0
Qu     160777 E=     -404.1084631654 steps=  920 RMS= 0.91693E-03 Markov E=    -407.6556421     t=   653448.1
Qu     160778 E=     -386.5637818785 steps=  606 RMS= 0.88761E-03 Markov E=    -407.6556421     t=   653450.4
Qu     160779 E=     -395.8648697542 steps=  963 RMS= 0.82719E-03 Markov E=    -407.6556421     t=   653454.5
Qu     160780 E=     -389.3647499962 steps=  952 RMS= 0.93122E-03 Markov E=    -407.6556421     t=   653458.7
Qu     160781 E=     -402.8244328249 steps=  435 RMS= 0.97877E-03 Markov E=    -407.6556421     t=   653460.0
Qu     160782 E=     -399.4067020041 steps=  385 RMS= 0.92417E-03 Markov E=    -407.6556421     t=   653461.2
Qu     160783 E=     -399.6650062475 steps=  374 RMS= 0.86635E-03 Markov E=    -407.6556421     t=   653462.3
Qu     160784 E=     -402.8244694014 steps=  409 RMS= 0.96954E-03 Markov E=    -407.6556421     t=   653463.5
Qu     160785 E=     -407.6556631664 steps=  276 RMS= 0.73205E-03 Markov E=    -407.6556421     t=   653464.3
Qu     160786 E=     -402.8244476524 steps=  419 RMS= 0.94523E-03 Markov E=    -407.6556632     t=   653465.6
Qu     160787 E=     -397.1916386727 steps=  379 RMS= 0.88532E-03 Markov E=    -407.6556632     t=   653466.7
Qu     160788 E=     -407.6556432813 steps=  351 RMS= 0.97808E-03 Markov E=    -407.6556632     t=   653467.7
Qu     160789 E=     -402.8244539600 steps=  522 RMS= 0.99774E-03 Markov E=    -407.6556433     t=   653469.5
Qu     160790 E=     -407.6556595406 steps=  276 RMS= 0.83999E-03 Markov E=    -407.6556433     t=   653470.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160791  did not converge
Qu     160791 E=  1646912.9169171100 steps=  188 RMS=  276.96     Markov E=    -407.6556595     t=   653471.3
Qu     160792 E=     -402.8244913204 steps=  411 RMS= 0.76576E-03 Markov E=    -407.6556595     t=   653472.6
Qu     160793 E=     -403.0242169409 steps=  793 RMS= 0.89092E-03 Markov E=    -407.6556595     t=   653475.9
Qu     160794 E=     -401.9759569609 steps=  534 RMS= 0.90582E-03 Markov E=    -407.6556595     t=   653477.8
Qu     160795 E=     -403.8216913445 steps=  661 RMS= 0.91555E-03 Markov E=    -407.6556595     t=   653480.4
Qu     160796 E=     -402.8244306606 steps=  517 RMS= 0.89207E-03 Markov E=    -407.6556595     t=   653482.2
Qu     160797 E=     -407.6626284631 steps=  769 RMS= 0.91645E-03 Markov E=    -407.6556595     t=   653485.3
Qu     160798 E=     -404.5918124037 steps=  506 RMS= 0.83926E-03 Markov E=    -407.6626285     t=   653487.1
Qu     160799 E=     -401.2043263247 steps=  491 RMS= 0.94571E-03 Markov E=    -407.6626285     t=   653488.7
Qu     160800 E=     -393.5140965126 steps=  450 RMS= 0.91097E-03 Markov E=    -407.6626285     t=   653490.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     160801 E=     -401.9759015322 steps=  344 RMS= 0.98602E-03 Markov E=    -407.6626285     t=   653491.2
Qu     160802 E=     -406.7893850699 steps=  369 RMS= 0.86007E-03 Markov E=    -407.6626285     t=   653492.3
Qu     160803 E=     -407.6556714467 steps=  405 RMS= 0.94514E-03 Markov E=    -407.6626285     t=   653493.5
Qu     160804 E=     -397.1093264093 steps=  594 RMS= 0.96199E-03 Markov E=    -407.6556714     t=   653495.7
Qu     160805 E=     -402.8244939820 steps=  430 RMS= 0.96848E-03 Markov E=    -407.6556714     t=   653497.1
WARNING - Quench  160806  did not converge
Qu     160806 E=   968122.5333016812 steps=10000 RMS=  5.1466     Markov E=    -407.6556714     t=   653552.2
Qu     160807 E=     -397.9144172299 steps=  427 RMS= 0.95368E-03 Markov E=    -407.6556714     t=   653553.5
Qu     160808 E=     2100.8354736203 steps=  622 RMS= 0.95075E-03 Markov E=    -407.6556714     t=   653555.9
Qu     160809 E=     -407.6556628768 steps=  507 RMS= 0.87160E-03 Markov E=    -407.6556714     t=   653557.7
Qu     160810 E=     -407.6556524698 steps=  333 RMS= 0.81187E-03 Markov E=    -407.6556629     t=   653558.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160811  did not converge
Qu     160811 E=     -403.1189199233 steps=  994 RMS= 0.10175E-01 Markov E=    -407.6556525     t=   653563.0
Qu     160812 E=     -407.6556580764 steps=  404 RMS= 0.88125E-03 Markov E=    -407.6556525     t=   653564.2
Qu     160813 E=     -398.1975955290 steps=  456 RMS= 0.92018E-03 Markov E=    -407.6556581     t=   653565.7
Qu     160814 E=     -407.6556502777 steps=  354 RMS= 0.83046E-03 Markov E=    -407.6556581     t=   653566.7
Qu     160815 E=     -398.6500594910 steps=  781 RMS= 0.97175E-03 Markov E=    -407.6556503     t=   653569.9
Qu     160816 E=     -407.6556494246 steps=  323 RMS= 0.78612E-03 Markov E=    -407.6556503     t=   653570.8
Qu     160817 E=     -402.8244894920 steps=  490 RMS= 0.95234E-03 Markov E=    -407.6556494     t=   653572.5
Qu     160818 E=     -407.6556644749 steps=  591 RMS= 0.95233E-03 Markov E=    -407.6556494     t=   653574.7
Qu     160819 E=     -407.6556313850 steps=  331 RMS= 0.92926E-03 Markov E=    -407.6556645     t=   653575.6
Qu     160820 E=     -402.8244795540 steps=  466 RMS= 0.90403E-03 Markov E=    -407.6556314     t=   653577.2
Qu     160821 E=     -402.8244789618 steps=  459 RMS= 0.80312E-03 Markov E=    -407.6556314     t=   653578.6
Qu     160822 E=     -407.6767233581 steps=  723 RMS= 0.87439E-03 Markov E=    -407.6556314     t=   653581.5
Qu     160823 E=     -407.6556476350 steps=  316 RMS= 0.98095E-03 Markov E=    -407.6767234     t=   653582.4
Qu     160824 E=     -407.6556502865 steps=  346 RMS= 0.91733E-03 Markov E=    -407.6556476     t=   653583.4
Qu     160825 E=     -397.1585707925 steps=  422 RMS= 0.93378E-03 Markov E=    -407.6556503     t=   653584.7
Qu     160826 E=     -407.6556622196 steps=  558 RMS= 0.84360E-03 Markov E=    -407.6556503     t=   653586.7
Qu     160827 E=     -407.6556956442 steps=  614 RMS= 0.89008E-03 Markov E=    -407.6556622     t=   653589.0
Qu     160828 E=     -388.9523392563 steps=  544 RMS= 0.91553E-03 Markov E=    -407.6556956     t=   653590.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160829  did not converge
Qu     160829 E=   557880.2970738768 steps= 5993 RMS= 0.42675E-01 Markov E=    -407.6556956     t=   653623.7
Qu     160830 E=     -407.6556280507 steps=  357 RMS= 0.99773E-03 Markov E=    -407.6556956     t=   653624.7
Qu     160831 E=     -405.7117525531 steps=  568 RMS= 0.94347E-03 Markov E=    -407.6556281     t=   653626.8
Qu     160832 E=     -405.7117930239 steps=  432 RMS= 0.99141E-03 Markov E=    -405.7117526     t=   653628.2
Qu     160833 E=     -403.3270390538 steps=  378 RMS= 0.98198E-03 Markov E=    -405.7117930     t=   653629.3
Qu     160834 E=     -405.7117899236 steps=  658 RMS= 0.73756E-03 Markov E=    -405.7117930     t=   653631.9
Qu     160835 E=     -406.2900824981 steps=  419 RMS= 0.85672E-03 Markov E=    -405.7117899     t=   653633.2
Qu     160836 E=     -397.7978546396 steps=  629 RMS= 0.74317E-03 Markov E=    -406.2900825     t=   653635.7
Qu     160837 E=     -410.5176999682 steps=  380 RMS= 0.97697E-03 Markov E=    -406.2900825     t=   653636.8
Qu     160838 E=     -410.5177099608 steps=  392 RMS= 0.76964E-03 Markov E=    -410.5177000     t=   653638.0
Qu     160839 E=     -410.0432029669 steps=  361 RMS= 0.94402E-03 Markov E=    -410.5177100     t=   653639.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160840  did not converge
Qu     160840 E=     -390.6367006984 steps=  984 RMS= 0.69016E-02 Markov E=    -410.0432030     t=   653643.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160841  did not converge
Qu     160841 E=  1644860.4280192160 steps= 5496 RMS= 0.38878E-01 Markov E=    -410.0432030     t=   653673.6
Qu     160842 E=     -410.0432115405 steps=  395 RMS= 0.90528E-03 Markov E=    -410.0432030     t=   653674.7
Qu     160843 E=     -405.3739112541 steps=  787 RMS= 0.80355E-03 Markov E=    -410.0432115     t=   653678.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160844  did not converge
Qu     160844 E=   147676.2360748737 steps= 3868 RMS= 0.36448E-02 Markov E=    -410.0432115     t=   653698.6
Qu     160845 E=     -400.4209959117 steps=  654 RMS= 0.82477E-03 Markov E=    -410.0432115     t=   653701.1
Qu     160846 E=     -400.9297561688 steps=  581 RMS= 0.89285E-03 Markov E=    -410.0432115     t=   653703.3
Qu     160847 E=     -405.8234133295 steps=  439 RMS= 0.93580E-03 Markov E=    -410.0432115     t=   653704.7
Qu     160848 E=     -403.4127921263 steps=  485 RMS= 0.70499E-03 Markov E=    -410.0432115     t=   653706.3
Qu     160849 E=     -402.5386529874 steps=  370 RMS= 0.91757E-03 Markov E=    -410.0432115     t=   653707.4
Qu     160850 E=     -406.1926634138 steps=  683 RMS= 0.85738E-03 Markov E=    -410.0432115     t=   653710.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     160851 E=     -409.3861163339 steps=  980 RMS= 0.85980E-03 Markov E=    -410.0432115     t=   653714.3
Qu     160852 E=     -405.3739609276 steps=  665 RMS= 0.66665E-03 Markov E=    -409.3861163     t=   653716.9
Qu     160853 E=     -400.7823321500 steps=  510 RMS= 0.98679E-03 Markov E=    -409.3861163     t=   653718.7
Qu     160854 E=     -394.6470744797 steps=  583 RMS= 0.91237E-03 Markov E=    -409.3861163     t=   653720.9
Qu     160855 E=     -392.6743997770 steps=  496 RMS= 0.98314E-03 Markov E=    -409.3861163     t=   653722.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160856  did not converge
Qu     160856 E=     -390.7602637835 steps=  995 RMS= 0.62491E-01 Markov E=    -409.3861163     t=   653727.1
Qu     160857 E=     -396.4917453560 steps=  501 RMS= 0.90310E-03 Markov E=    -409.3861163     t=   653728.8
Qu     160858 E=     -389.5037183324 steps=  536 RMS= 0.88355E-03 Markov E=    -409.3861163     t=   653730.7
Qu     160859 E=     -397.8356070586 steps=  383 RMS= 0.89507E-03 Markov E=    -409.3861163     t=   653731.9
Qu     160860 E=     -400.9297909235 steps=  695 RMS= 0.69882E-03 Markov E=    -409.3861163     t=   653734.7
Qu     160861 E=     -393.7751880358 steps=  861 RMS= 0.75095E-03 Markov E=    -409.3861163     t=   653738.3
Qu     160862 E=     -405.4012627227 steps=  477 RMS= 0.70090E-03 Markov E=    -409.3861163     t=   653739.9
Qu     160863 E=     -400.9297385596 steps=  885 RMS= 0.91919E-03 Markov E=    -409.3861163     t=   653743.7
Qu     160864 E=     -400.4885094000 steps=  445 RMS= 0.86970E-03 Markov E=    -409.3861163     t=   653745.1
Qu     160865 E=     -405.2534033661 steps=  582 RMS= 0.87848E-03 Markov E=    -409.3861163     t=   653747.3
Qu     160866 E=     -409.3625714432 steps=  375 RMS= 0.97498E-03 Markov E=    -409.3861163     t=   653748.4
Qu     160867 E=     -399.8490227818 steps=  355 RMS= 0.93577E-03 Markov E=    -409.3625714     t=   653749.4
Qu     160868 E=     2977.4205548194 steps=  517 RMS= 0.91952E-03 Markov E=    -409.3625714     t=   653751.2
Qu     160869 E=     -400.4884984287 steps=  468 RMS= 0.81613E-03 Markov E=    -409.3625714     t=   653752.8
Qu     160870 E=     -397.7348945692 steps=  608 RMS= 0.69821E-03 Markov E=    -409.3625714     t=   653755.1
Qu     160871 E=     -381.7333663120 steps=  785 RMS= 0.80595E-03 Markov E=    -409.3625714     t=   653758.2
Qu     160872 E=     -385.4552869827 steps=  539 RMS= 0.98789E-03 Markov E=    -409.3625714     t=   653760.2
Qu     160873 E=     -386.3773400586 steps=  725 RMS= 0.91229E-03 Markov E=    -409.3625714     t=   653763.0
Qu     160874 E=     -391.8439215358 steps=  874 RMS= 0.93060E-03 Markov E=    -409.3625714     t=   653766.7
Qu     160875 E=     -386.9561262312 steps=  919 RMS= 0.78581E-03 Markov E=    -409.3625714     t=   653770.6
Qu     160876 E=     -408.6925143503 steps=  388 RMS= 0.90220E-03 Markov E=    -409.3625714     t=   653771.8
Qu     160877 E=     -398.4642465820 steps=  725 RMS= 0.89210E-03 Markov E=    -408.6925144     t=   653774.7
Qu     160878 E=     -392.2653286367 steps=  850 RMS= 0.86311E-03 Markov E=    -408.6925144     t=   653778.2
Qu     160879 E=     -390.5307702915 steps=  714 RMS= 0.87335E-03 Markov E=    -408.6925144     t=   653781.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160880  did not converge
Qu     160880 E=   557865.5539465470 steps= 6766 RMS= 0.10684E-01 Markov E=    -408.6925144     t=   653818.9
Qu     160881 E=     -401.0892933365 steps=  411 RMS= 0.99069E-03 Markov E=    -408.6925144     t=   653820.2
Qu     160882 E=   147667.4497077523 steps= 4302 RMS= 0.98220E-03 Markov E=    -408.6925144     t=   653843.1
Qu     160883 E=     -397.4572035698 steps=  805 RMS= 0.91683E-03 Markov E=    -408.6925144     t=   653846.4
Qu     160884 E=     -397.5016981522 steps=  589 RMS= 0.97088E-03 Markov E=    -408.6925144     t=   653848.6
Qu     160885 E=     -401.1119417025 steps=  713 RMS= 0.82234E-03 Markov E=    -408.6925144     t=   653851.5
Qu     160886 E=     -389.8041253318 steps=  844 RMS= 0.97903E-03 Markov E=    -408.6925144     t=   653855.1
Qu     160887 E=     -406.1693793758 steps=  423 RMS= 0.90158E-03 Markov E=    -408.6925144     t=   653856.4
Qu     160888 E=     -395.9849989561 steps=  792 RMS= 0.82706E-03 Markov E=    -408.6925144     t=   653859.8
Qu     160889 E=     -387.4610973688 steps=  639 RMS= 0.99957E-03 Markov E=    -408.6925144     t=   653862.2
Qu     160890 E=     -387.7167046898 steps=  679 RMS= 0.77850E-03 Markov E=    -408.6925144     t=   653864.8
Qu     160891 E=     -385.9373134863 steps=  707 RMS= 0.86421E-03 Markov E=    -408.6925144     t=   653867.6
Qu     160892 E=     -395.5979359204 steps=  490 RMS= 0.93233E-03 Markov E=    -408.6925144     t=   653869.3
Qu     160893 E=     -400.4884505499 steps=  612 RMS= 0.97046E-03 Markov E=    -408.6925144     t=   653871.6
Qu     160894 E=     -395.0070182387 steps=  595 RMS= 0.61589E-03 Markov E=    -408.6925144     t=   653873.9
Qu     160895 E=     3268.2003404589 steps=  678 RMS= 0.77282E-03 Markov E=    -408.6925144     t=   653876.6
Qu     160896 E=     -403.4618610176 steps=  989 RMS= 0.97625E-03 Markov E=    -408.6925144     t=   653880.8
Qu     160897 E=     -408.8275269521 steps=  396 RMS= 0.82241E-03 Markov E=    -408.6925144     t=   653882.0
Qu     160898 E=     -392.4391499153 steps=  569 RMS= 0.96095E-03 Markov E=    -408.8275270     t=   653884.0
Qu     160899 E=     -405.3739731485 steps=  578 RMS= 0.88546E-03 Markov E=    -408.8275270     t=   653886.2
Qu     160900 E=     -396.5289989879 steps=  395 RMS= 0.78655E-03 Markov E=    -408.8275270     t=   653887.3
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160901  did not converge
Qu     160901 E=   418577.0503622002 steps= 5345 RMS= 0.38784E-01 Markov E=    -408.8275270     t=   653916.8
Qu     160902 E=     -406.1693855364 steps=  482 RMS= 0.92843E-03 Markov E=    -408.8275270     t=   653918.5
Qu     160903 E=     -404.3300972472 steps=  457 RMS= 0.99872E-03 Markov E=    -406.1693855     t=   653920.0
Qu     160904 E=     -404.0328477055 steps=  499 RMS= 0.69571E-03 Markov E=    -406.1693855     t=   653921.7
Qu     160905 E=     -406.1693907746 steps=  322 RMS= 0.66125E-03 Markov E=    -406.1693855     t=   653922.6
Qu     160906 E=     -394.4950606786 steps=  586 RMS= 0.97016E-03 Markov E=    -406.1693908     t=   653924.7
Qu     160907 E=     -406.1695493574 steps=  549 RMS= 0.89326E-03 Markov E=    -406.1693908     t=   653926.7
Qu     160908 E=     -406.2264496088 steps=  865 RMS= 0.75451E-03 Markov E=    -406.1695494     t=   653930.4
Qu     160909 E=     -410.0432451327 steps=  682 RMS= 0.93238E-03 Markov E=    -406.2264496     t=   653933.1
Qu     160910 E=     -389.8840400223 steps=  439 RMS= 0.95008E-03 Markov E=    -410.0432451     t=   653934.6
Qu     160911 E=     -405.8233945738 steps=  508 RMS= 0.96134E-03 Markov E=    -410.0432451     t=   653936.3
Qu     160912 E=     -391.9656487001 steps=  821 RMS= 0.94249E-03 Markov E=    -410.0432451     t=   653939.7
Qu     160913 E=     -406.1693569088 steps=  334 RMS= 0.92697E-03 Markov E=    -410.0432451     t=   653940.7
Qu     160914 E=     -401.1119426800 steps=  626 RMS= 0.75223E-03 Markov E=    -410.0432451     t=   653943.1
Qu     160915 E=     -388.4599074916 steps=  416 RMS= 0.92888E-03 Markov E=    -410.0432451     t=   653944.3
Qu     160916 E=     -386.4833680299 steps=  673 RMS= 0.91466E-03 Markov E=    -410.0432451     t=   653946.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160917  did not converge
Qu     160917 E=   557873.3568149229 steps= 8093 RMS= 0.27809E-01 Markov E=    -410.0432451     t=   653991.7
Qu     160918 E=     -399.0407382544 steps=  397 RMS= 0.94470E-03 Markov E=    -410.0432451     t=   653992.9
Qu     160919 E=     -399.1014246047 steps=  686 RMS= 0.87816E-03 Markov E=    -410.0432451     t=   653995.6
Qu     160920 E=     -392.6999348419 steps=  778 RMS= 0.85206E-03 Markov E=    -410.0432451     t=   653998.7
Qu     160921 E=     -410.0432153338 steps=  393 RMS= 0.82164E-03 Markov E=    -410.0432451     t=   653999.9
Qu     160922 E=     -384.6202827908 steps= 1067 RMS= 0.81517E-03 Markov E=    -410.0432153     t=   654004.7
Qu     160923 E=     -403.5842204409 steps=  399 RMS= 0.97841E-03 Markov E=    -410.0432153     t=   654005.9
Qu     160924 E=     2977.5204822778 steps=  611 RMS= 0.80970E-03 Markov E=    -410.0432153     t=   654008.2
Qu     160925 E=     -389.7376932347 steps=  687 RMS= 0.93632E-03 Markov E=    -410.0432153     t=   654010.8
Qu     160926 E=     -399.0407426670 steps=  378 RMS= 0.99228E-03 Markov E=    -410.0432153     t=   654011.9
Qu     160927 E=     -399.6511642083 steps=  471 RMS= 0.96878E-03 Markov E=    -410.0432153     t=   654013.4
Qu     160928 E=     -405.8233898987 steps=  518 RMS= 0.90578E-03 Markov E=    -410.0432153     t=   654015.3
Qu     160929 E=     -410.0432271814 steps=  401 RMS= 0.93042E-03 Markov E=    -410.0432153     t=   654016.5
Qu     160930 E=     -410.0432309317 steps=  360 RMS= 0.73376E-03 Markov E=    -410.0432272     t=   654017.5
Qu     160931 E=     -398.3556851191 steps=  526 RMS= 0.98381E-03 Markov E=    -410.0432309     t=   654019.4
Qu     160932 E=     -409.3894146755 steps=  867 RMS= 0.96723E-03 Markov E=    -410.0432309     t=   654023.0
Qu     160933 E=     -388.7105528589 steps=  501 RMS= 0.72195E-03 Markov E=    -409.3894147     t=   654024.7
Qu     160934 E=     -400.4884604332 steps=  801 RMS= 0.97576E-03 Markov E=    -409.3894147     t=   654028.0
Qu     160935 E=     -409.3625688779 steps=  414 RMS= 0.94577E-03 Markov E=    -409.3894147     t=   654029.3
Qu     160936 E=     -398.4642485730 steps=  591 RMS= 0.99045E-03 Markov E=    -409.3625689     t=   654031.5
Qu     160937 E=     -405.3738910655 steps=  321 RMS= 0.99032E-03 Markov E=    -409.3625689     t=   654032.3
Qu     160938 E=     -405.3739061286 steps=  535 RMS= 0.70311E-03 Markov E=    -409.3625689     t=   654034.3
Qu     160939 E=     -396.5278788769 steps=  539 RMS= 0.91750E-03 Markov E=    -409.3625689     t=   654036.2
Qu     160940 E=     -409.3625568013 steps=  363 RMS= 0.85868E-03 Markov E=    -409.3625689     t=   654037.2
Qu     160941 E=     -409.3625718250 steps=  336 RMS= 0.58402E-03 Markov E=    -409.3625568     t=   654038.1
Qu     160942 E=     -408.4755354969 steps=  358 RMS= 0.95379E-03 Markov E=    -409.3625718     t=   654039.2
Qu     160943 E=     -402.0036236582 steps=  576 RMS= 0.94265E-03 Markov E=    -408.4755355     t=   654041.3
Qu     160944 E=     -388.3008888605 steps=  775 RMS= 0.86649E-03 Markov E=    -408.4755355     t=   654044.4
Qu     160945 E=     -400.3992717145 steps=  484 RMS= 0.91882E-03 Markov E=    -408.4755355     t=   654046.1
Qu     160946 E=     -399.4459556836 steps=  620 RMS= 0.93886E-03 Markov E=    -408.4755355     t=   654048.4
Qu     160947 E=     -394.5321778718 steps= 1024 RMS= 0.90996E-03 Markov E=    -408.4755355     t=   654053.0
Qu     160948 E=     -389.8866307355 steps=  612 RMS= 0.68578E-03 Markov E=    -408.4755355     t=   654055.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160949  did not converge
Qu     160949 E=   557868.1084638136 steps= 7886 RMS= 0.75378E-02 Markov E=    -408.4755355     t=   654098.8
Qu     160950 E=     -389.4592632292 steps=  802 RMS= 0.66372E-03 Markov E=    -408.4755355     t=   654102.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160951  did not converge
Qu     160951 E=   563064.0719301281 steps= 6033 RMS= 0.42866E-02 Markov E=    -408.4755355     t=   654135.3
Qu     160952 E=     -400.1043612119 steps=  774 RMS= 0.91795E-03 Markov E=    -408.4755355     t=   654138.4
Qu     160953 E=     -410.0432252073 steps=  487 RMS= 0.89586E-03 Markov E=    -408.4755355     t=   654140.1
Qu     160954 E=   147600.0911068990 steps= 3989 RMS= 0.92461E-03 Markov E=    -410.0432252     t=   654161.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160955  did not converge
Qu     160955 E=  1644850.0738357200 steps= 7851 RMS= 0.17125E-01 Markov E=    -410.0432252     t=   654204.9
Qu     160956 E=     -410.5176853620 steps=  648 RMS= 0.95330E-03 Markov E=    -410.0432252     t=   654207.4
Qu     160957 E=     -398.3286572362 steps=  515 RMS= 0.84999E-03 Markov E=    -410.5176854     t=   654209.2
Qu     160958 E=     -390.2975096162 steps=  583 RMS= 0.89193E-03 Markov E=    -410.5176854     t=   654211.4
Qu     160959 E=     -394.8503635143 steps=  853 RMS= 0.87943E-03 Markov E=    -410.5176854     t=   654215.0
Qu     160960 E=     -406.2901149539 steps=  386 RMS= 0.48520E-03 Markov E=    -410.5176854     t=   654216.2
Qu     160961 E=     -406.2900852030 steps=  411 RMS= 0.97246E-03 Markov E=    -410.5176854     t=   654217.4
Qu     160962 E=     -409.1194343418 steps=  454 RMS= 0.94169E-03 Markov E=    -410.5176854     t=   654218.9
Qu     160963 E=     -407.9102724388 steps=  533 RMS= 0.98074E-03 Markov E=    -410.5176854     t=   654220.8
Qu     160964 E=     -410.5177059238 steps=  632 RMS= 0.99510E-03 Markov E=    -410.5176854     t=   654223.3
Qu     160965 E=     -391.5270935925 steps=  608 RMS= 0.98268E-03 Markov E=    -410.5177059     t=   654225.5
Qu     160966 E=     -405.7117529677 steps=  411 RMS= 0.88949E-03 Markov E=    -410.5177059     t=   654226.8
Qu     160967 E=     -391.9924616410 steps=  679 RMS= 0.49953E-03 Markov E=    -410.5177059     t=   654229.4
Qu     160968 E=     -404.3371100234 steps=  730 RMS= 0.92319E-03 Markov E=    -410.5177059     t=   654232.4
Qu     160969 E=     -405.7117745922 steps=  429 RMS= 0.92982E-03 Markov E=    -410.5177059     t=   654233.7
Qu     160970 E=     -409.1977724568 steps=  832 RMS= 0.74347E-03 Markov E=    -410.5177059     t=   654237.2
Qu     160971 E=     -396.9135608426 steps=  518 RMS= 0.74604E-03 Markov E=    -410.5177059     t=   654239.0
Qu     160972 E=     -410.5176992535 steps=  395 RMS= 0.91829E-03 Markov E=    -410.5177059     t=   654240.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160973  did not converge
Qu     160973 E=   557865.5539436569 steps= 5245 RMS= 0.72056E-02 Markov E=    -410.5176993     t=   654268.9
Qu     160974 E=     -392.7457926950 steps=  409 RMS= 0.91954E-03 Markov E=    -410.5176993     t=   654270.1
Qu     160975 E=     -406.2901003471 steps=  465 RMS= 0.90538E-03 Markov E=    -410.5176993     t=   654271.7
Qu     160976 E=     -410.5176755192 steps=  357 RMS= 0.95780E-03 Markov E=    -410.5176993     t=   654272.7
Qu     160977 E=     -401.2439788473 steps=  398 RMS= 0.86829E-03 Markov E=    -410.5176755     t=   654273.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160978  did not converge
Qu     160978 E=   407366.8851971718 steps= 5689 RMS= 0.14742E-02 Markov E=    -410.5176755     t=   654305.2
Qu     160979 E=     -410.5176621178 steps=  309 RMS= 0.91851E-03 Markov E=    -410.5176755     t=   654306.1
Qu     160980 E=     -399.5339905166 steps=  364 RMS= 0.68993E-03 Markov E=    -410.5176621     t=   654307.1
Qu     160981 E=     -394.3427625837 steps=  505 RMS= 0.98885E-03 Markov E=    -410.5176621     t=   654308.8
Qu     160982 E=     -409.1960732603 steps=  825 RMS= 0.86329E-03 Markov E=    -410.5176621     t=   654312.3
Qu     160983 E=     2927.9283778365 steps=  909 RMS= 0.77432E-03 Markov E=    -410.5176621     t=   654316.2
Qu     160984 E=     -390.9220806134 steps=  947 RMS= 0.71003E-03 Markov E=    -410.5176621     t=   654320.1
Qu     160985 E=     -409.1194399188 steps=  459 RMS= 0.87827E-03 Markov E=    -410.5176621     t=   654321.6
Qu     160986 E=   147673.1172461117 steps= 4102 RMS= 0.87746E-03 Markov E=    -409.1194399     t=   654343.2
Qu     160987 E=     -406.2900952580 steps=  551 RMS= 0.95241E-03 Markov E=    -409.1194399     t=   654345.2
Qu     160988 E=     -409.1194177732 steps=  405 RMS= 0.86125E-03 Markov E=    -409.1194399     t=   654346.4
Qu     160989 E=     -409.1194043335 steps=  343 RMS= 0.84006E-03 Markov E=    -409.1194178     t=   654347.4
Qu     160990 E=     -399.4871361944 steps=  466 RMS= 0.90679E-03 Markov E=    -409.1194043     t=   654348.9
Qu     160991 E=     2085.6139512554 steps=  487 RMS= 0.98518E-03 Markov E=    -409.1194043     t=   654350.5
Qu     160992 E=     -410.5176972341 steps=  628 RMS= 0.87552E-03 Markov E=    -409.1194043     t=   654352.9
Qu     160993 E=     -399.4574421944 steps=  417 RMS= 0.87786E-03 Markov E=    -410.5176972     t=   654354.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160994  did not converge
Qu     160994 E=   407359.9763801165 steps= 6995 RMS= 0.15056E-01 Markov E=    -410.5176972     t=   654392.7
Qu     160995 E=     -406.2901024686 steps=  429 RMS= 0.93730E-03 Markov E=    -410.5176972     t=   654394.1
Qu     160996 E=     -406.2900927624 steps=  468 RMS= 0.98806E-03 Markov E=    -410.5176972     t=   654395.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  160997  did not converge
Qu     160997 E=   557866.6581806138 steps= 4456 RMS= 0.33334E-01 Markov E=    -410.5176972     t=   654419.8
Qu     160998 E=     -393.9829603835 steps=  626 RMS= 0.55242E-03 Markov E=    -410.5176972     t=   654422.2
Qu     160999 E=     -410.5177089365 steps=  415 RMS= 0.83754E-03 Markov E=    -410.5176972     t=   654423.5
Qu     161000 E=     -410.3981686531 steps=  727 RMS= 0.75280E-03 Markov E=    -410.5177089     t=   654426.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161001 E=     -410.5177117356 steps=  696 RMS= 0.71665E-03 Markov E=    -410.3981687     t=   654429.3
Qu     161002 E=     -387.4138852852 steps=  697 RMS= 0.98298E-03 Markov E=    -410.5177117     t=   654432.1
Qu     161003 E=     -410.5176661905 steps=  428 RMS= 0.92554E-03 Markov E=    -410.5177117     t=   654433.5
Qu     161004 E=     -405.4909050076 steps=  523 RMS= 0.98425E-03 Markov E=    -410.5176662     t=   654435.3
Qu     161005 E=     -406.2900978724 steps=  428 RMS= 0.96352E-03 Markov E=    -410.5176662     t=   654437.0
Qu     161006 E=     -410.5176975627 steps=  556 RMS= 0.99135E-03 Markov E=    -410.5176662     t=   654439.2
Qu     161007 E=     -410.5312587151 steps=  828 RMS= 0.91844E-03 Markov E=    -410.5176976     t=   654442.8
Qu     161008 E=     -407.5229115145 steps=  404 RMS= 0.87520E-03 Markov E=    -410.5312587     t=   654444.0
Qu     161009 E=     -396.0548246605 steps=  469 RMS= 0.84828E-03 Markov E=    -407.5229115     t=   654445.6
Qu     161010 E=     -399.2719360056 steps=  508 RMS= 0.90596E-03 Markov E=    -407.5229115     t=   654447.4
Qu     161011 E=     -407.5228483912 steps=  520 RMS= 0.97583E-03 Markov E=    -407.5229115     t=   654449.3
Qu     161012 E=     -402.6115403018 steps=  510 RMS= 0.87756E-03 Markov E=    -407.5228484     t=   654451.1
Qu     161013 E=     -399.1380432931 steps=  559 RMS= 0.71766E-03 Markov E=    -407.5228484     t=   654453.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161014  did not converge
Qu     161014 E=     -383.4513512233 steps=  988 RMS= 0.83061E-02 Markov E=    -407.5228484     t=   654457.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161015  did not converge
Qu     161015 E=  1644850.6380390680 steps= 9672 RMS= 0.35755E-01 Markov E=    -407.5228484     t=   654513.6
Qu     161016 E=     -405.9229787536 steps=  698 RMS= 0.97126E-03 Markov E=    -407.5228484     t=   654516.5
Qu     161017 E=     -402.6113840074 steps=  613 RMS= 0.96992E-03 Markov E=    -407.5228484     t=   654518.9
Qu     161018 E=     -384.3707136722 steps=  896 RMS= 0.73044E-03 Markov E=    -407.5228484     t=   654522.9
Qu     161019 E=     -401.2439936455 steps=  543 RMS= 0.92491E-03 Markov E=    -407.5228484     t=   654524.9
Qu     161020 E=     -407.5229482797 steps=  394 RMS= 0.87210E-03 Markov E=    -407.5228484     t=   654526.1
Qu     161021 E=     -395.6281148843 steps=  465 RMS= 0.99009E-03 Markov E=    -407.5229483     t=   654527.7
Qu     161022 E=     -391.0619117535 steps=  750 RMS= 0.86327E-03 Markov E=    -407.5229483     t=   654530.9
Qu     161023 E=     -407.5229215075 steps=  344 RMS= 0.97274E-03 Markov E=    -407.5229483     t=   654531.9
Qu     161024 E=     -407.5229574755 steps=  449 RMS= 0.79981E-03 Markov E=    -407.5229215     t=   654533.4
Qu     161025 E=     -402.8631528715 steps=  369 RMS= 0.92707E-03 Markov E=    -407.5229575     t=   654534.5
Qu     161026 E=     -392.0825840602 steps=  401 RMS= 0.90008E-03 Markov E=    -407.5229575     t=   654535.7
Qu     161027 E=     -387.0793476774 steps=  675 RMS= 0.70833E-03 Markov E=    -407.5229575     t=   654538.5
Qu     161028 E=     -402.6115049922 steps=  458 RMS= 0.91939E-03 Markov E=    -407.5229575     t=   654540.0
Qu     161029 E=     -401.1115968757 steps=  526 RMS= 0.92748E-03 Markov E=    -407.5229575     t=   654542.0
Qu     161030 E=     -402.6115049022 steps=  674 RMS= 0.71747E-03 Markov E=    -407.5229575     t=   654544.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161031  did not converge
Qu     161031 E=   407367.8097170165 steps= 6900 RMS= 0.46098E-02 Markov E=    -407.5229575     t=   654584.1
Qu     161032 E=     -407.5229324502 steps=  384 RMS= 0.86447E-03 Markov E=    -407.5229575     t=   654585.3
Qu     161033 E=     -398.4960072141 steps=  581 RMS= 0.89367E-03 Markov E=    -407.5229325     t=   654587.5
Qu     161034 E=     -407.5229456563 steps=  294 RMS= 0.93947E-03 Markov E=    -407.5229325     t=   654588.3
Qu     161035 E=     -396.8396083647 steps=  515 RMS= 0.92249E-03 Markov E=    -407.5229457     t=   654590.1
WARNING - Quench  161036  did not converge
Qu     161036 E=  2740809.2348576790 steps=10000 RMS=  56.434     Markov E=    -407.5229457     t=   654646.0
Qu     161037 E=     -407.5229269831 steps=  369 RMS= 0.98586E-03 Markov E=    -407.5229457     t=   654647.1
Qu     161038 E=     -402.6114957021 steps=  487 RMS= 0.89612E-03 Markov E=    -407.5229270     t=   654648.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161039  did not converge
Qu     161039 E=   418583.3181260422 steps= 7428 RMS= 0.43029E-02 Markov E=    -407.5229270     t=   654689.1
Qu     161040 E=     -401.6283761536 steps=  420 RMS= 0.70591E-03 Markov E=    -407.5229270     t=   654690.5
Qu     161041 E=     -400.7286816135 steps=  350 RMS= 0.93757E-03 Markov E=    -407.5229270     t=   654691.5
Qu     161042 E=     -402.8631655363 steps=  411 RMS= 0.82978E-03 Markov E=    -407.5229270     t=   654692.7
Qu     161043 E=     -407.5229264403 steps=  408 RMS= 0.94346E-03 Markov E=    -407.5229270     t=   654694.0
Qu     161044 E=     -407.5229552219 steps=  460 RMS= 0.89808E-03 Markov E=    -407.5229264     t=   654695.4
Qu     161045 E=     -399.1380963537 steps=  637 RMS= 0.84819E-03 Markov E=    -407.5229552     t=   654697.9
Qu     161046 E=     -399.1380789292 steps=  546 RMS= 0.94974E-03 Markov E=    -407.5229552     t=   654699.8
Qu     161047 E=     -399.1380987908 steps=  659 RMS= 0.95299E-03 Markov E=    -407.5229552     t=   654702.3
Qu     161048 E=     -398.4956843235 steps=  529 RMS= 0.90159E-03 Markov E=    -407.5229552     t=   654704.2
Qu     161049 E=     -396.1068266242 steps=  498 RMS= 0.94164E-03 Markov E=    -407.5229552     t=   654705.9
Qu     161050 E=     -389.9627720838 steps=  638 RMS= 0.86512E-03 Markov E=    -407.5229552     t=   654708.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     161051 E=     -380.4201744849 steps=  722 RMS= 0.88437E-03 Markov E=    -407.5229552     t=   654711.1
Qu     161052 E=     -397.6729855798 steps=  382 RMS= 0.72295E-03 Markov E=    -407.5229552     t=   654712.3
Qu     161053 E=     -399.1380614177 steps=  463 RMS= 0.90801E-03 Markov E=    -407.5229552     t=   654713.8
Qu     161054 E=     -401.0918992876 steps=  550 RMS= 0.88204E-03 Markov E=    -407.5229552     t=   654715.8
Qu     161055 E=     -407.5229540275 steps=  383 RMS= 0.71892E-03 Markov E=    -407.5229552     t=   654716.9
Qu     161056 E=     -406.4101396019 steps=  596 RMS= 0.92372E-03 Markov E=    -407.5229540     t=   654719.2
Qu     161057 E=     -398.4953289962 steps=  658 RMS= 0.85907E-03 Markov E=    -406.4101396     t=   654721.7
Qu     161058 E=     -401.6283630752 steps=  361 RMS= 0.91511E-03 Markov E=    -406.4101396     t=   654722.8
Qu     161059 E=     -398.9306585285 steps=  502 RMS= 0.93620E-03 Markov E=    -406.4101396     t=   654724.5
Qu     161060 E=     -394.7986616608 steps=  494 RMS= 0.90430E-03 Markov E=    -406.4101396     t=   654726.2
Qu     161061 E=     -388.1322723175 steps=  744 RMS= 0.82690E-03 Markov E=    -406.4101396     t=   654729.1
Qu     161062 E=     -393.8097772307 steps=  504 RMS= 0.98923E-03 Markov E=    -406.4101396     t=   654730.7
Qu     161063 E=     -398.9306662660 steps=  547 RMS= 0.75099E-03 Markov E=    -406.4101396     t=   654732.7
Qu     161064 E=     -398.9306614937 steps=  577 RMS= 0.99160E-03 Markov E=    -406.4101396     t=   654734.8
Qu     161065 E=     -381.6678003709 steps=  755 RMS= 0.69218E-03 Markov E=    -406.4101396     t=   654737.8
Qu     161066 E=     -394.1008582123 steps=  678 RMS= 0.94727E-03 Markov E=    -406.4101396     t=   654740.4
Qu     161067 E=     -397.6729877424 steps=  504 RMS= 0.91878E-03 Markov E=    -406.4101396     t=   654742.2
Qu     161068 E=     -401.6283701126 steps=  437 RMS= 0.91559E-03 Markov E=    -406.4101396     t=   654743.6
Qu     161069 E=     -378.2950711210 steps=  507 RMS= 0.84120E-03 Markov E=    -406.4101396     t=   654745.3
Qu     161070 E=     -396.4788805672 steps=  673 RMS= 0.81842E-03 Markov E=    -406.4101396     t=   654748.0
Qu     161071 E=     -406.4101156881 steps=  323 RMS= 0.91986E-03 Markov E=    -406.4101396     t=   654748.8
Qu     161072 E=     -398.9306409109 steps=  475 RMS= 0.98764E-03 Markov E=    -406.4101157     t=   654750.4
Qu     161073 E=     -396.2175306402 steps=  503 RMS= 0.96118E-03 Markov E=    -406.4101157     t=   654752.1
Qu     161074 E=     -406.4100943101 steps=  363 RMS= 0.86001E-03 Markov E=    -406.4101157     t=   654753.2
Qu     161075 E=     -395.4804088360 steps=  443 RMS= 0.96713E-03 Markov E=    -406.4100943     t=   654754.6
Qu     161076 E=     -406.0034171878 steps=  381 RMS= 0.76928E-03 Markov E=    -406.4100943     t=   654755.7
Qu     161077 E=     -401.6283764625 steps=  420 RMS= 0.83271E-03 Markov E=    -406.4100943     t=   654757.0
Qu     161078 E=     -401.6283886546 steps=  386 RMS= 0.94446E-03 Markov E=    -401.6283765     t=   654758.2
Qu     161079 E=     -398.9306514242 steps=  530 RMS= 0.98013E-03 Markov E=    -401.6283887     t=   654760.1
Qu     161080 E=     -398.9305695788 steps=  391 RMS= 0.94479E-03 Markov E=    -401.6283887     t=   654761.2
Qu     161081 E=     -398.9306362705 steps=  386 RMS= 0.94116E-03 Markov E=    -398.9305696     t=   654762.4
Qu     161082 E=     -398.9306445108 steps=  410 RMS= 0.94568E-03 Markov E=    -398.9306363     t=   654763.6
Qu     161083 E=     -398.9306296519 steps=  432 RMS= 0.91196E-03 Markov E=    -398.9306445     t=   654765.0
Qu     161084 E=     -398.9306377856 steps=  580 RMS= 0.89659E-03 Markov E=    -398.9306297     t=   654767.1
Qu     161085 E=     -384.5942983669 steps=  820 RMS= 0.92133E-03 Markov E=    -398.9306378     t=   654770.6
Qu     161086 E=     -398.9306835496 steps=  460 RMS= 0.83297E-03 Markov E=    -398.9306378     t=   654772.1
Qu     161087 E=     -398.9306649841 steps=  465 RMS= 0.90623E-03 Markov E=    -398.9306835     t=   654773.6
Qu     161088 E=     -405.2855193405 steps=  460 RMS= 0.96997E-03 Markov E=    -398.9306650     t=   654775.1
Qu     161089 E=     -399.8532108330 steps=  443 RMS= 0.90082E-03 Markov E=    -405.2855193     t=   654776.6
Qu     161090 E=     -398.0588433310 steps=  614 RMS= 0.78155E-03 Markov E=    -405.2855193     t=   654778.9
Qu     161091 E=     -397.4410655359 steps=  843 RMS= 0.95785E-03 Markov E=    -405.2855193     t=   654782.5
Qu     161092 E=     -395.5432603900 steps=  810 RMS= 0.95014E-03 Markov E=    -405.2855193     t=   654785.9
Qu     161093 E=     -405.2854658787 steps=  445 RMS= 0.99782E-03 Markov E=    -405.2855193     t=   654787.3
Qu     161094 E=     -381.6677422784 steps=  991 RMS= 0.92339E-03 Markov E=    -405.2854659     t=   654791.6
Qu     161095 E=     -398.9469801320 steps=  928 RMS= 0.98114E-03 Markov E=    -405.2854659     t=   654795.7
Qu     161096 E=     -396.2174926307 steps=  562 RMS= 0.86939E-03 Markov E=    -405.2854659     t=   654797.7
Qu     161097 E=     -405.2854635833 steps=  413 RMS= 0.93362E-03 Markov E=    -405.2854659     t=   654799.0
Qu     161098 E=     -395.2728413473 steps=  819 RMS= 0.86344E-03 Markov E=    -405.2854636     t=   654802.5
Qu     161099 E=     -397.4411254337 steps=  769 RMS= 0.78404E-03 Markov E=    -405.2854636     t=   654805.6
Qu     161100 E=     -405.2854804239 steps=  328 RMS= 0.99631E-03 Markov E=    -405.2854636     t=   654806.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161101 E=     -405.2854810169 steps=  327 RMS= 0.99549E-03 Markov E=    -405.2854804     t=   654807.5
Qu     161102 E=     -406.3384359644 steps=  692 RMS= 0.99235E-03 Markov E=    -405.2854810     t=   654810.3
Qu     161103 E=     -398.6096699134 steps=  555 RMS= 0.90181E-03 Markov E=    -406.3384360     t=   654812.2
Qu     161104 E=     -389.1091182697 steps=  870 RMS= 0.54853E-03 Markov E=    -406.3384360     t=   654816.0
Qu     161105 E=     -397.8113792467 steps=  383 RMS= 0.98817E-03 Markov E=    -406.3384360     t=   654817.1
Qu     161106 E=     -398.4435508209 steps=  555 RMS= 0.76567E-03 Markov E=    -406.3384360     t=   654819.1
Qu     161107 E=     -398.4435213849 steps=  635 RMS= 0.89364E-03 Markov E=    -406.3384360     t=   654821.6
Qu     161108 E=     -406.3384324087 steps=  341 RMS= 0.92481E-03 Markov E=    -406.3384360     t=   654822.6
WARNING - Quench  161109  did not converge
Qu     161109 E=  1740591.0589515540 steps=10000 RMS=  1.2779     Markov E=    -406.3384324     t=   654877.6
Qu     161110 E=     -398.6075531790 steps=  744 RMS= 0.82045E-03 Markov E=    -406.3384324     t=   654880.6
Qu     161111 E=     -397.8775092619 steps=  496 RMS= 0.99138E-03 Markov E=    -406.3384324     t=   654882.3
Qu     161112 E=     -398.4435242888 steps=  491 RMS= 0.94492E-03 Markov E=    -406.3384324     t=   654883.9
Qu     161113 E=     -401.5420924540 steps=  616 RMS= 0.87081E-03 Markov E=    -406.3384324     t=   654886.2
Qu     161114 E=     -399.6996462616 steps=  834 RMS= 0.84390E-03 Markov E=    -406.3384324     t=   654889.8
Qu     161115 E=     -406.3384390860 steps=  295 RMS= 0.90918E-03 Markov E=    -406.3384324     t=   654890.6
Qu     161116 E=     -406.3384479483 steps=  383 RMS= 0.86943E-03 Markov E=    -406.3384391     t=   654891.7
Qu     161117 E=     -397.8113610483 steps=  394 RMS= 0.99608E-03 Markov E=    -406.3384479     t=   654892.9
Qu     161118 E=     -398.4435046050 steps=  452 RMS= 0.97486E-03 Markov E=    -406.3384479     t=   654894.4
Qu     161119 E=     -391.7043217072 steps=  664 RMS= 0.95971E-03 Markov E=    -406.3384479     t=   654897.0
Qu     161120 E=     -393.5514922127 steps=  456 RMS= 0.83810E-03 Markov E=    -406.3384479     t=   654898.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161121  did not converge
Qu     161121 E=   407371.4646515621 steps= 5319 RMS= 0.24354E-02 Markov E=    -406.3384479     t=   654927.6
Qu     161122 E=     -378.0426360687 steps=  729 RMS= 0.93720E-03 Markov E=    -406.3384479     t=   654930.5
Qu     161123 E=     -396.9048174981 steps=  521 RMS= 0.98649E-03 Markov E=    -406.3384479     t=   654932.4
Qu     161124 E=     -375.9906310146 steps=  784 RMS= 0.88304E-03 Markov E=    -406.3384479     t=   654935.5
Qu     161125 E=     -398.4435325287 steps=  412 RMS= 0.85786E-03 Markov E=    -406.3384479     t=   654936.7
Qu     161126 E=     -394.0355212762 steps=  611 RMS= 0.95366E-03 Markov E=    -406.3384479     t=   654939.1
Qu     161127 E=     -394.6963768697 steps=  501 RMS= 0.68109E-03 Markov E=    -406.3384479     t=   654940.8
Qu     161128 E=     -379.6430119603 steps=  755 RMS= 0.95513E-03 Markov E=    -406.3384479     t=   654943.8
Qu     161129 E=     -398.4488013554 steps=  691 RMS= 0.93016E-03 Markov E=    -406.3384479     t=   654946.5
Qu     161130 E=     -398.6096711554 steps=  743 RMS= 0.81046E-03 Markov E=    -406.3384479     t=   654949.5
Qu     161131 E=     -406.3384230157 steps=  462 RMS= 0.96905E-03 Markov E=    -406.3384479     t=   654951.1
Qu     161132 E=     -398.6096812072 steps=  504 RMS= 0.91848E-03 Markov E=    -406.3384230     t=   654952.8
Qu     161133 E=     -392.2637138685 steps=  790 RMS= 0.90676E-03 Markov E=    -406.3384230     t=   654956.0
Qu     161134 E=     -401.5421103532 steps=  410 RMS= 0.97238E-03 Markov E=    -406.3384230     t=   654957.2
Qu     161135 E=     -383.3233124587 steps=  777 RMS= 0.87272E-03 Markov E=    -406.3384230     t=   654960.4
Qu     161136 E=     -397.6326928996 steps=  349 RMS= 0.83360E-03 Markov E=    -406.3384230     t=   654961.4
Qu     161137 E=     -300.7685203463 steps=  664 RMS= 0.76972E-03 Markov E=    -406.3384230     t=   654964.0
Qu     161138 E=     -398.6096010752 steps=  605 RMS= 0.92812E-03 Markov E=    -406.3384230     t=   654966.2
Qu     161139 E=     -393.1385243129 steps=  676 RMS= 0.71777E-03 Markov E=    -406.3384230     t=   654968.9
Qu     161140 E=     -398.4436763669 steps=  683 RMS= 0.71655E-03 Markov E=    -406.3384230     t=   654971.5
Qu     161141 E=     -400.9780419317 steps=  404 RMS= 0.95179E-03 Markov E=    -406.3384230     t=   654972.8
Qu     161142 E=     -390.6426587357 steps=  720 RMS= 0.92108E-03 Markov E=    -406.3384230     t=   654975.7
Qu     161143 E=     -398.4247801107 steps=  643 RMS= 0.90851E-03 Markov E=    -406.3384230     t=   654978.1
Qu     161144 E=     -397.8113726215 steps=  410 RMS= 0.73130E-03 Markov E=    -406.3384230     t=   654979.3
Qu     161145 E=     -393.6341689157 steps=  716 RMS= 0.55660E-03 Markov E=    -406.3384230     t=   654982.2
Qu     161146 E=     -397.8113406586 steps=  419 RMS= 0.85662E-03 Markov E=    -406.3384230     t=   654983.5
Qu     161147 E=     -406.3384408864 steps=  370 RMS= 0.86035E-03 Markov E=    -406.3384230     t=   654984.6
Qu     161148 E=     -406.3384152202 steps=  386 RMS= 0.99249E-03 Markov E=    -406.3384409     t=   654985.7
Qu     161149 E=     -398.4439085446 steps=  700 RMS= 0.77886E-03 Markov E=    -406.3384152     t=   654988.4
Qu     161150 E=     -406.3384034070 steps=  351 RMS= 0.99223E-03 Markov E=    -406.3384152     t=   654989.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     161151 E=     -406.3384273713 steps=  315 RMS= 0.99373E-03 Markov E=    -406.3384034     t=   654990.3
Qu     161152 E=     -398.4435072549 steps=  451 RMS= 0.93039E-03 Markov E=    -406.3384274     t=   654991.8
Qu     161153 E=     -397.8113828054 steps=  349 RMS= 0.92209E-03 Markov E=    -406.3384274     t=   654992.7
Qu     161154 E=     -398.6096950859 steps=  562 RMS= 0.69730E-03 Markov E=    -406.3384274     t=   654994.8
Qu     161155 E=     -402.4271620164 steps=  974 RMS= 0.86057E-03 Markov E=    -406.3384274     t=   654999.0
Qu     161156 E=     -401.9104756155 steps=  442 RMS= 0.90754E-03 Markov E=    -402.4271620     t=   655000.4
Qu     161157 E=     -396.0002312756 steps=  393 RMS= 0.99855E-03 Markov E=    -402.4271620     t=   655001.6
Qu     161158 E=     -404.0657738228 steps=  401 RMS= 0.97168E-03 Markov E=    -402.4271620     t=   655002.8
Qu     161159 E=     -385.7121404108 steps=  827 RMS= 0.95345E-03 Markov E=    -404.0657738     t=   655006.2
Qu     161160 E=     -404.0657863719 steps=  449 RMS= 0.97645E-03 Markov E=    -404.0657738     t=   655007.7
Qu     161161 E=     -404.0658055767 steps=  386 RMS= 0.86839E-03 Markov E=    -404.0657864     t=   655008.8
Qu     161162 E=     -400.3043109458 steps=  642 RMS= 0.88045E-03 Markov E=    -404.0658056     t=   655011.3
Qu     161163 E=     -400.3044094663 steps=  491 RMS= 0.82762E-03 Markov E=    -404.0658056     t=   655013.0
Qu     161164 E=     -404.0657999488 steps=  877 RMS= 0.79338E-03 Markov E=    -404.0658056     t=   655016.7
Qu     161165 E=     3254.2000341775 steps=  523 RMS= 0.99119E-03 Markov E=    -404.0657999     t=   655018.6
Qu     161166 E=     -404.0657531640 steps=  473 RMS= 0.98021E-03 Markov E=    -404.0657999     t=   655020.1
Qu     161167 E=     -392.1057058220 steps=  815 RMS= 0.83835E-03 Markov E=    -404.0657532     t=   655023.5
Qu     161168 E=     -407.4951699362 steps=  505 RMS= 0.96098E-03 Markov E=    -404.0657532     t=   655025.2
Qu     161169 E=     -389.8255287079 steps=  741 RMS= 0.89686E-03 Markov E=    -407.4951699     t=   655028.2
Qu     161170 E=     -383.6451636579 steps=  484 RMS= 0.88046E-03 Markov E=    -407.4951699     t=   655029.8
WARNING - Quench  161171  did not converge
Qu     161171 E=   609792.2349943609 steps=10000 RMS=  1.0288     Markov E=    -407.4951699     t=   655084.4
Qu     161172 E=     -397.0825954833 steps=  414 RMS= 0.84352E-03 Markov E=    -407.4951699     t=   655085.6
Qu     161173 E=     -401.7018587254 steps=  830 RMS= 0.91821E-03 Markov E=    -407.4951699     t=   655089.2
Qu     161174 E=     -397.0825980252 steps=  455 RMS= 0.89084E-03 Markov E=    -407.4951699     t=   655090.7
Qu     161175 E=     -398.9371808819 steps=  441 RMS= 0.86993E-03 Markov E=    -407.4951699     t=   655092.1
Qu     161176 E=     -407.4951729037 steps=  366 RMS= 0.94143E-03 Markov E=    -407.4951699     t=   655093.2
Qu     161177 E=     -407.4951600398 steps=  361 RMS= 0.94785E-03 Markov E=    -407.4951729     t=   655094.2
Qu     161178 E=     2965.5251707803 steps=  564 RMS= 0.96506E-03 Markov E=    -407.4951600     t=   655096.3
Qu     161179 E=     -398.9371084718 steps=  400 RMS= 0.92799E-03 Markov E=    -407.4951600     t=   655097.5
Qu     161180 E=     2100.3533500380 steps=  782 RMS= 0.95955E-03 Markov E=    -407.4951600     t=   655100.7
Qu     161181 E=     -398.9371930188 steps=  513 RMS= 0.90457E-03 Markov E=    -407.4951600     t=   655102.4
Qu     161182 E=     -391.8204821960 steps=  564 RMS= 0.80307E-03 Markov E=    -407.4951600     t=   655104.5
WARNING - Quench  161183  did not converge
Qu     161183 E=   940258.0795212361 steps=10000 RMS=  7.5372     Markov E=    -407.4951600     t=   655159.2
Qu     161184 E=     -407.4951540753 steps=  295 RMS= 0.90552E-03 Markov E=    -407.4951600     t=   655160.0
Qu     161185 E=     -407.4951593234 steps=  710 RMS= 0.93015E-03 Markov E=    -407.4951541     t=   655162.8
Qu     161186 E=     -407.4951544295 steps=  407 RMS= 0.88499E-03 Markov E=    -407.4951593     t=   655164.0
Qu     161187 E=     -400.6013456362 steps=  384 RMS= 0.89978E-03 Markov E=    -407.4951544     t=   655165.2
Qu     161188 E=     -407.4951247622 steps=  295 RMS= 0.99073E-03 Markov E=    -407.4951544     t=   655165.9
Qu     161189 E=     -407.2779949343 steps=  405 RMS= 0.84835E-03 Markov E=    -407.4951248     t=   655167.2
Qu     161190 E=     -390.8579340233 steps=  698 RMS= 0.84030E-03 Markov E=    -407.2779949     t=   655170.0
Qu     161191 E=     -389.4513182263 steps=  633 RMS= 0.93840E-03 Markov E=    -407.2779949     t=   655172.5
Qu     161192 E=     -387.9240027033 steps=  777 RMS= 0.90369E-03 Markov E=    -407.2779949     t=   655175.7
Qu     161193 E=     -407.2779840938 steps=  650 RMS= 0.92047E-03 Markov E=    -407.2779949     t=   655178.2
Qu     161194 E=     -397.5504637063 steps=  556 RMS= 0.86384E-03 Markov E=    -407.2779841     t=   655180.3
Qu     161195 E=     -390.9533207951 steps=  574 RMS= 0.81141E-03 Markov E=    -407.2779841     t=   655182.3
Qu     161196 E=     -407.4951729248 steps=  462 RMS= 0.99592E-03 Markov E=    -407.2779841     t=   655183.9
Qu     161197 E=     -407.4951578225 steps=  382 RMS= 0.88579E-03 Markov E=    -407.4951729     t=   655185.0
Qu     161198 E=     -386.6904341945 steps=  724 RMS= 0.96125E-03 Markov E=    -407.4951578     t=   655187.9
Qu     161199 E=     -384.4922578712 steps=  941 RMS= 0.97144E-03 Markov E=    -407.4951578     t=   655191.9
Qu     161200 E=     -397.0826105137 steps=  435 RMS= 0.91391E-03 Markov E=    -407.4951578     t=   655193.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161201 E=     -398.7137337947 steps=  513 RMS= 0.91981E-03 Markov E=    -407.4951578     t=   655195.1
Qu     161202 E=     -393.0530340314 steps=  769 RMS= 0.94417E-03 Markov E=    -407.4951578     t=   655198.2
Qu     161203 E=     -407.4951356308 steps=  419 RMS= 0.97389E-03 Markov E=    -407.4951578     t=   655199.5
Qu     161204 E=     -407.4951435969 steps=  380 RMS= 0.98503E-03 Markov E=    -407.4951356     t=   655200.6
Qu     161205 E=     -407.4951439093 steps=  328 RMS= 0.98631E-03 Markov E=    -407.4951436     t=   655201.5
Qu     161206 E=     -398.7136877046 steps=  658 RMS= 0.76102E-03 Markov E=    -407.4951439     t=   655204.1
Qu     161207 E=     -392.4834809900 steps=  435 RMS= 0.87381E-03 Markov E=    -407.4951439     t=   655205.5
Qu     161208 E=     -398.7137386745 steps=  584 RMS= 0.74009E-03 Markov E=    -407.4951439     t=   655207.6
Qu     161209 E=     -398.9371943065 steps=  567 RMS= 0.96418E-03 Markov E=    -407.4951439     t=   655209.7
Qu     161210 E=     -398.7137409695 steps=  559 RMS= 0.78117E-03 Markov E=    -407.4951439     t=   655211.8
Qu     161211 E=     -407.4951524442 steps=  370 RMS= 0.85193E-03 Markov E=    -407.4951439     t=   655212.8
Qu     161212 E=     -398.7137165192 steps=  677 RMS= 0.92020E-03 Markov E=    -407.4951524     t=   655215.5
Qu     161213 E=     -403.3157956876 steps=  596 RMS= 0.85131E-03 Markov E=    -407.4951524     t=   655217.7
Qu     161214 E=     -392.7905387651 steps=  877 RMS= 0.81424E-03 Markov E=    -407.4951524     t=   655221.3
Qu     161215 E=     -407.4951387980 steps=  301 RMS= 0.86859E-03 Markov E=    -407.4951524     t=   655222.1
Qu     161216 E=     -407.4951718797 steps=  412 RMS= 0.86393E-03 Markov E=    -407.4951388     t=   655223.4
Qu     161217 E=     -397.0826345098 steps=  456 RMS= 0.80428E-03 Markov E=    -407.4951719     t=   655224.8
Qu     161218 E=     -407.4951699755 steps=  452 RMS= 0.71879E-03 Markov E=    -407.4951719     t=   655226.3
Qu     161219 E=     -398.9371885724 steps=  558 RMS= 0.90898E-03 Markov E=    -407.4951700     t=   655228.3
Qu     161220 E=     -407.4951560845 steps=  344 RMS= 0.90942E-03 Markov E=    -407.4951700     t=   655229.3
Qu     161221 E=     -398.2473779009 steps=  385 RMS= 0.74049E-03 Markov E=    -407.4951561     t=   655230.4
Qu     161222 E=     2108.7734758176 steps=  727 RMS= 0.88469E-03 Markov E=    -407.4951561     t=   655233.3
Qu     161223 E=     -404.2333258799 steps=  365 RMS= 0.90885E-03 Markov E=    -407.4951561     t=   655234.4
Qu     161224 E=     -407.4951557969 steps=  363 RMS= 0.99882E-03 Markov E=    -407.4951561     t=   655235.4
Qu     161225 E=     3274.2641366485 steps=  614 RMS= 0.95321E-03 Markov E=    -407.4951558     t=   655237.8
Qu     161226 E=     -398.7137326041 steps=  504 RMS= 0.97280E-03 Markov E=    -407.4951558     t=   655239.5
Qu     161227 E=     3319.1456063821 steps=  775 RMS= 0.76997E-03 Markov E=    -407.4951558     t=   655242.8
Qu     161228 E=     -407.4951623723 steps=  319 RMS= 0.93195E-03 Markov E=    -407.4951558     t=   655243.6
Qu     161229 E=     -396.1568502518 steps=  623 RMS= 0.88509E-03 Markov E=    -407.4951624     t=   655246.1
Qu     161230 E=     -384.5587276527 steps=  621 RMS= 0.80684E-03 Markov E=    -407.4951624     t=   655248.4
Qu     161231 E=     -407.4951688882 steps=  730 RMS= 0.78698E-03 Markov E=    -407.4951624     t=   655251.3
Qu     161232 E=     -407.4951536483 steps=  374 RMS= 0.97484E-03 Markov E=    -407.4951689     t=   655252.4
Qu     161233 E=     -398.9371821172 steps=  405 RMS= 0.69908E-03 Markov E=    -407.4951536     t=   655253.7
Qu     161234 E=     -391.8770463876 steps=  676 RMS= 0.99922E-03 Markov E=    -407.4951536     t=   655256.3
Qu     161235 E=     -407.4951766152 steps=  446 RMS= 0.78607E-03 Markov E=    -407.4951536     t=   655257.8
Qu     161236 E=     -398.9371673919 steps=  430 RMS= 0.80848E-03 Markov E=    -407.4951766     t=   655259.1
Qu     161237 E=     -393.0529412085 steps=  664 RMS= 0.91339E-03 Markov E=    -407.4951766     t=   655261.7
Qu     161238 E=     -407.4951567680 steps=  315 RMS= 0.90347E-03 Markov E=    -407.4951766     t=   655262.6
Qu     161239 E=     -401.6478072329 steps=  448 RMS= 0.91846E-03 Markov E=    -407.4951568     t=   655264.0
Qu     161240 E=     -407.4951654275 steps=  553 RMS= 0.84435E-03 Markov E=    -407.4951568     t=   655266.0
Qu     161241 E=     -407.4951576386 steps=  349 RMS= 0.78012E-03 Markov E=    -407.4951654     t=   655267.0
Qu     161242 E=     -397.0718557841 steps=  451 RMS= 0.85960E-03 Markov E=    -407.4951576     t=   655268.5
Qu     161243 E=     -397.7125338276 steps=  525 RMS= 0.94147E-03 Markov E=    -407.4951576     t=   655270.4
Qu     161244 E=     -397.7287086735 steps=  468 RMS= 0.93419E-03 Markov E=    -407.4951576     t=   655271.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161245  did not converge
Qu     161245 E=   418587.8382383671 steps= 9161 RMS= 0.19364E-01 Markov E=    -407.4951576     t=   655322.4
Qu     161246 E=     -407.4951677267 steps=  478 RMS= 0.79712E-03 Markov E=    -407.4951576     t=   655324.0
Qu     161247 E=     -407.4951529605 steps=  483 RMS= 0.99201E-03 Markov E=    -407.4951677     t=   655325.6
Qu     161248 E=     -403.4480347497 steps=  512 RMS= 0.75198E-03 Markov E=    -407.4951530     t=   655327.4
Qu     161249 E=     -397.0826380714 steps=  421 RMS= 0.94503E-03 Markov E=    -407.4951530     t=   655328.7
Qu     161250 E=     -407.2779818747 steps=  403 RMS= 0.98044E-03 Markov E=    -407.4951530     t=   655329.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     161251 E=     -398.2475514232 steps=  522 RMS= 0.88125E-03 Markov E=    -407.4951530     t=   655331.8
Qu     161252 E=     -398.9372022378 steps=  478 RMS= 0.96975E-03 Markov E=    -407.4951530     t=   655333.4
Qu     161253 E=     -394.0824743454 steps=  512 RMS= 0.91373E-03 Markov E=    -407.4951530     t=   655335.2
Qu     161254 E=     -379.7236427573 steps=  549 RMS= 0.91482E-03 Markov E=    -407.4951530     t=   655337.1
Qu     161255 E=     -398.9522619739 steps=  582 RMS= 0.98752E-03 Markov E=    -407.4951530     t=   655339.2
Qu     161256 E=     -393.0530146327 steps=  703 RMS= 0.78392E-03 Markov E=    -407.4951530     t=   655342.0
Qu     161257 E=     -400.6012709752 steps=  375 RMS= 0.86391E-03 Markov E=    -407.4951530     t=   655343.1
Qu     161258 E=     -397.1074940909 steps=  824 RMS= 0.81775E-03 Markov E=    -407.4951530     t=   655346.5
Qu     161259 E=     -398.9371832405 steps=  480 RMS= 0.97263E-03 Markov E=    -407.4951530     t=   655348.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161260  did not converge
Qu     161260 E=   418162.3573209211 steps= 5898 RMS= 0.26520E-02 Markov E=    -407.4951530     t=   655380.4
Qu     161261 E=     -398.9371493378 steps=  388 RMS= 0.96086E-03 Markov E=    -407.4951530     t=   655381.5
Qu     161262 E=     -407.4951584886 steps=  390 RMS= 0.78634E-03 Markov E=    -407.4951530     t=   655382.7
Qu     161263 E=     -382.7041773078 steps=  558 RMS= 0.68828E-03 Markov E=    -407.4951585     t=   655384.7
Qu     161264 E=     -393.6712781082 steps= 1026 RMS= 0.90091E-03 Markov E=    -407.4951585     t=   655389.2
Qu     161265 E=     -400.6013431790 steps=  482 RMS= 0.97744E-03 Markov E=    -407.4951585     t=   655390.8
Qu     161266 E=     -384.5674399078 steps=  455 RMS= 0.84846E-03 Markov E=    -407.4951585     t=   655392.3
Qu     161267 E=     -407.4951735467 steps=  468 RMS= 0.93131E-03 Markov E=    -407.4951585     t=   655393.8
Qu     161268 E=     -396.0661898841 steps=  459 RMS= 0.92069E-03 Markov E=    -407.4951735     t=   655395.4
Qu     161269 E=     -384.1689343292 steps=  653 RMS= 0.52209E-03 Markov E=    -407.4951735     t=   655397.9
Qu     161270 E=     -393.7580734641 steps=  810 RMS= 0.92026E-03 Markov E=    -407.4951735     t=   655401.3
Qu     161271 E=     -398.7137237982 steps=  592 RMS= 0.57928E-03 Markov E=    -407.4951735     t=   655403.5
Qu     161272 E=     -385.0695180197 steps=  774 RMS= 0.79703E-03 Markov E=    -407.4951735     t=   655406.6
Qu     161273 E=     -405.6154908856 steps=  776 RMS= 0.82961E-03 Markov E=    -407.4951735     t=   655410.0
Qu     161274 E=     -407.4951647208 steps=  346 RMS= 0.84493E-03 Markov E=    -407.4951735     t=   655410.9
Qu     161275 E=     -395.4744743004 steps=  629 RMS= 0.92928E-03 Markov E=    -407.4951647     t=   655413.4
Qu     161276 E=     -407.4951661553 steps=  447 RMS= 0.94409E-03 Markov E=    -407.4951647     t=   655414.9
Qu     161277 E=     -407.6631484119 steps=  901 RMS= 0.82042E-03 Markov E=    -407.4951662     t=   655418.8
Qu     161278 E=     -393.6713577548 steps=  711 RMS= 0.66564E-03 Markov E=    -407.6631484     t=   655421.6
Qu     161279 E=     -407.4951197651 steps=  413 RMS= 0.98776E-03 Markov E=    -407.6631484     t=   655422.9
Qu     161280 E=     -396.4774012812 steps=  565 RMS= 0.94145E-03 Markov E=    -407.4951198     t=   655424.9
Qu     161281 E=     -407.4951600607 steps=  335 RMS= 0.88212E-03 Markov E=    -407.4951198     t=   655425.9
Qu     161282 E=     -388.9997276572 steps=  557 RMS= 0.94306E-03 Markov E=    -407.4951601     t=   655427.9
Qu     161283 E=     -390.3037141742 steps=  714 RMS= 0.81332E-03 Markov E=    -407.4951601     t=   655430.8
Qu     161284 E=     2090.0149956687 steps=  431 RMS= 0.91210E-03 Markov E=    -407.4951601     t=   655432.2
Qu     161285 E=     -392.9310687115 steps=  868 RMS= 0.78982E-03 Markov E=    -407.4951601     t=   655435.9
Qu     161286 E=     -407.4957432335 steps=  615 RMS= 0.93854E-03 Markov E=    -407.4951601     t=   655438.2
Qu     161287 E=     -407.4951729513 steps=  544 RMS= 0.87541E-03 Markov E=    -407.4957432     t=   655440.2
Qu     161288 E=     -391.5920364412 steps=  723 RMS= 0.55931E-03 Markov E=    -407.4951730     t=   655443.1
Qu     161289 E=     -392.9309534382 steps=  779 RMS= 0.97088E-03 Markov E=    -407.4951730     t=   655446.3
Qu     161290 E=     -382.7061185543 steps=  937 RMS= 0.92710E-03 Markov E=    -407.4951730     t=   655450.3
Qu     161291 E=     -397.9277569143 steps=  895 RMS= 0.87352E-03 Markov E=    -407.4951730     t=   655454.1
Qu     161292 E=     -407.4951421586 steps=  336 RMS= 0.99559E-03 Markov E=    -407.4951730     t=   655455.1
Qu     161293 E=     -398.9371367272 steps=  440 RMS= 0.92684E-03 Markov E=    -407.4951422     t=   655456.5
Qu     161294 E=     -407.4990081093 steps=  720 RMS= 0.80268E-03 Markov E=    -407.4951422     t=   655459.4
Qu     161295 E=     -407.4951607842 steps=  380 RMS= 0.67996E-03 Markov E=    -407.4990081     t=   655460.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161296  did not converge
Qu     161296 E=   418585.4703329162 steps= 7451 RMS= 0.17303E-02 Markov E=    -407.4951608     t=   655501.7
Qu     161297 E=     2148.6818549332 steps=  693 RMS= 0.90430E-03 Markov E=    -407.4951608     t=   655504.5
Qu     161298 E=     -407.4951671855 steps=  363 RMS= 0.91795E-03 Markov E=    -407.4951608     t=   655505.5
Qu     161299 E=     -398.9371964133 steps=  733 RMS= 0.85017E-03 Markov E=    -407.4951672     t=   655508.5
Qu     161300 E=     -392.0739485424 steps=  490 RMS= 0.94143E-03 Markov E=    -407.4951672     t=   655510.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161301 E=     -407.4951473426 steps=  322 RMS= 0.98461E-03 Markov E=    -407.4951672     t=   655511.1
Qu     161302 E=   160039.3466135563 steps= 5785 RMS= 0.90781E-03 Markov E=    -407.4951473     t=   655542.5
Qu     161303 E=     -407.4951695092 steps=  351 RMS= 0.88013E-03 Markov E=    -407.4951473     t=   655543.5
Qu     161304 E=     3268.7742179005 steps=  642 RMS= 0.96938E-03 Markov E=    -407.4951695     t=   655546.0
Qu     161305 E=     -397.0825818288 steps=  338 RMS= 0.95017E-03 Markov E=    -407.4951695     t=   655547.0
Qu     161306 E=     -397.0825937118 steps=  427 RMS= 0.80285E-03 Markov E=    -407.4951695     t=   655548.3
Qu     161307 E=     -391.4781727699 steps=  677 RMS= 0.74276E-03 Markov E=    -407.4951695     t=   655551.0
Qu     161308 E=     -398.9371681861 steps=  598 RMS= 0.94506E-03 Markov E=    -407.4951695     t=   655553.2
Qu     161309 E=     -398.7137116644 steps=  495 RMS= 0.89260E-03 Markov E=    -407.4951695     t=   655554.9
Qu     161310 E=     -393.6714922470 steps=  878 RMS= 0.76677E-03 Markov E=    -407.4951695     t=   655558.6
Qu     161311 E=     -392.9310297172 steps=  707 RMS= 0.66771E-03 Markov E=    -407.4951695     t=   655561.5
Qu     161312 E=     -407.4951443553 steps=  423 RMS= 0.88832E-03 Markov E=    -407.4951695     t=   655562.9
Qu     161313 E=     -393.0530150511 steps=  737 RMS= 0.28681E-03 Markov E=    -407.4951444     t=   655565.8
Qu     161314 E=     -407.4951685184 steps=  438 RMS= 0.80467E-03 Markov E=    -407.4951444     t=   655567.2
Qu     161315 E=     -398.7136967381 steps=  520 RMS= 0.95614E-03 Markov E=    -407.4951685     t=   655569.1
Qu     161316 E=     -407.4951530136 steps=  363 RMS= 0.96676E-03 Markov E=    -407.4951685     t=   655570.1
Qu     161317 E=   147633.1381141491 steps= 3157 RMS= 0.91230E-03 Markov E=    -407.4951530     t=   655586.9
Qu     161318 E=     -407.4951694073 steps=  670 RMS= 0.79229E-03 Markov E=    -407.4951530     t=   655589.6
Qu     161319 E=     -404.2333030768 steps=  349 RMS= 0.97416E-03 Markov E=    -407.4951694     t=   655590.6
Qu     161320 E=     -384.4294835994 steps=  691 RMS= 0.97958E-03 Markov E=    -407.4951694     t=   655593.3
Qu     161321 E=     -407.4951673268 steps=  415 RMS= 0.95013E-03 Markov E=    -407.4951694     t=   655594.7
Qu     161322 E=     -385.6567912868 steps=  602 RMS= 0.94257E-03 Markov E=    -407.4951673     t=   655596.9
Qu     161323 E=     -400.6013413810 steps=  515 RMS= 0.97510E-03 Markov E=    -407.4951673     t=   655598.7
Qu     161324 E=     -398.9372022743 steps=  500 RMS= 0.69855E-03 Markov E=    -407.4951673     t=   655600.5
Qu     161325 E=     -407.4951610621 steps=  391 RMS= 0.84066E-03 Markov E=    -407.4951673     t=   655601.7
Qu     161326 E=     -393.6518403229 steps=  921 RMS= 0.83064E-03 Markov E=    -407.4951611     t=   655605.6
Qu     161327 E=     2082.9482936840 steps=  803 RMS= 0.95091E-03 Markov E=    -407.4951611     t=   655609.1
Qu     161328 E=     -395.3492454166 steps=  484 RMS= 0.86711E-03 Markov E=    -407.4951611     t=   655610.7
Qu     161329 E=     -393.6757028439 steps=  886 RMS= 0.59707E-03 Markov E=    -407.4951611     t=   655614.5
Qu     161330 E=     -407.4951680210 steps=  608 RMS= 0.94738E-03 Markov E=    -407.4951611     t=   655616.8
Qu     161331 E=     -398.7137174947 steps=  618 RMS= 0.98910E-03 Markov E=    -407.4951680     t=   655619.2
Qu     161332 E=     -387.2831511711 steps=  882 RMS= 0.84030E-03 Markov E=    -407.4951680     t=   655623.0
Qu     161333 E=     -407.4951551980 steps=  363 RMS= 0.93969E-03 Markov E=    -407.4951680     t=   655624.0
Qu     161334 E=     -398.9371525743 steps=  405 RMS= 0.95019E-03 Markov E=    -407.4951552     t=   655625.3
Qu     161335 E=     -407.4951417140 steps=  409 RMS= 0.94841E-03 Markov E=    -407.4951552     t=   655626.5
Qu     161336 E=     -398.9371829136 steps=  488 RMS= 0.85563E-03 Markov E=    -407.4951417     t=   655628.1
Qu     161337 E=     -396.8352970995 steps=  418 RMS= 0.89364E-03 Markov E=    -407.4951417     t=   655629.4
Qu     161338 E=     -398.9371858128 steps=  386 RMS= 0.97702E-03 Markov E=    -407.4951417     t=   655630.6
Qu     161339 E=     -392.0523119353 steps=  805 RMS= 0.91984E-03 Markov E=    -407.4951417     t=   655633.9
Qu     161340 E=     -386.3153499858 steps=  756 RMS= 0.64704E-03 Markov E=    -407.4951417     t=   655637.0
Qu     161341 E=     -407.4951762739 steps=  747 RMS= 0.71937E-03 Markov E=    -407.4951417     t=   655640.2
Qu     161342 E=     -398.7136544271 steps=  805 RMS= 0.94401E-03 Markov E=    -407.4951763     t=   655643.6
Qu     161343 E=     -397.0826320164 steps=  426 RMS= 0.58838E-03 Markov E=    -407.4951763     t=   655644.9
Qu     161344 E=     -398.9371607931 steps=  454 RMS= 0.93404E-03 Markov E=    -407.4951763     t=   655646.4
Qu     161345 E=     -407.4951705513 steps=  395 RMS= 0.98990E-03 Markov E=    -407.4951763     t=   655647.6
Qu     161346 E=     -397.0826296150 steps=  467 RMS= 0.84750E-03 Markov E=    -407.4951706     t=   655649.1
Qu     161347 E=     -407.4951427684 steps=  361 RMS= 0.95587E-03 Markov E=    -407.4951706     t=   655650.1
Qu     161348 E=     -407.4951395461 steps=  364 RMS= 0.87171E-03 Markov E=    -407.4951428     t=   655651.2
Qu     161349 E=     -406.8201148420 steps=  881 RMS= 0.97254E-03 Markov E=    -407.4951395     t=   655654.9
Qu     161350 E=     -397.0825089200 steps=  517 RMS= 0.93080E-03 Markov E=    -406.8201148     t=   655656.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     161351 E=     -397.0824735175 steps=  359 RMS= 0.96617E-03 Markov E=    -406.8201148     t=   655657.7
Qu     161352 E=     -392.0739390124 steps=  518 RMS= 0.91263E-03 Markov E=    -406.8201148     t=   655659.5
Qu     161353 E=     -393.6754524625 steps=  803 RMS= 0.68538E-03 Markov E=    -406.8201148     t=   655662.8
Qu     161354 E=     -390.8940559487 steps=  655 RMS= 0.88870E-03 Markov E=    -406.8201148     t=   655665.4
Qu     161355 E=     -388.6158824883 steps=  814 RMS= 0.94496E-03 Markov E=    -406.8201148     t=   655668.7
Qu     161356 E=     -394.3403228874 steps=  522 RMS= 0.95584E-03 Markov E=    -406.8201148     t=   655670.6
Qu     161357 E=     -405.4575022075 steps=  485 RMS= 0.86312E-03 Markov E=    -406.8201148     t=   655672.2
Qu     161358 E=     -406.3070303469 steps=  459 RMS= 0.97009E-03 Markov E=    -405.4575022     t=   655673.7
Qu     161359 E=     -394.8884333244 steps= 1218 RMS= 0.87889E-03 Markov E=    -406.3070303     t=   655679.5
Qu     161360 E=     -398.9423167104 steps=  644 RMS= 0.91196E-03 Markov E=    -406.3070303     t=   655681.9
Qu     161361 E=     -406.3070115673 steps=  515 RMS= 0.96703E-03 Markov E=    -406.3070303     t=   655683.7
Qu     161362 E=     -396.4773806742 steps=  429 RMS= 0.97339E-03 Markov E=    -406.3070116     t=   655685.1
Qu     161363 E=     -396.1478198796 steps=  498 RMS= 0.95394E-03 Markov E=    -406.3070116     t=   655686.8
Qu     161364 E=     -384.3771876294 steps=  723 RMS= 0.78819E-03 Markov E=    -406.3070116     t=   655689.7
Qu     161365 E=   160039.8375854985 steps= 3881 RMS= 0.87169E-03 Markov E=    -406.3070116     t=   655710.3
Qu     161366 E=     -392.5977299202 steps=  546 RMS= 0.87015E-03 Markov E=    -406.3070116     t=   655712.3
Qu     161367 E=     -392.2423307029 steps=  661 RMS= 0.79428E-03 Markov E=    -406.3070116     t=   655714.8
Qu     161368 E=     -406.3070318075 steps=  389 RMS= 0.96630E-03 Markov E=    -406.3070116     t=   655716.0
Qu     161369 E=     -396.4773850160 steps=  401 RMS= 0.86842E-03 Markov E=    -406.3070318     t=   655717.2
Qu     161370 E=     -386.7946617460 steps=  691 RMS= 0.98492E-03 Markov E=    -406.3070318     t=   655720.1
Qu     161371 E=     -398.9423111911 steps=  400 RMS= 0.97536E-03 Markov E=    -406.3070318     t=   655721.3
Qu     161372 E=     -406.8670793924 steps=  414 RMS= 0.96034E-03 Markov E=    -406.3070318     t=   655722.6
Qu     161373 E=     -391.4674031676 steps=  777 RMS= 0.75144E-03 Markov E=    -406.8670794     t=   655725.9
Qu     161374 E=     -406.8747698776 steps=  395 RMS= 0.96956E-03 Markov E=    -406.8670794     t=   655727.1
Qu     161375 E=     -406.8747719403 steps=  415 RMS= 0.82230E-03 Markov E=    -406.8747699     t=   655728.4
Qu     161376 E=     -406.8747907052 steps=  430 RMS= 0.71739E-03 Markov E=    -406.8747719     t=   655729.8
Qu     161377 E=     -387.2877906653 steps=  612 RMS= 0.60631E-03 Markov E=    -406.8747907     t=   655732.1
Qu     161378 E=     -399.2642624002 steps=  795 RMS= 0.99019E-03 Markov E=    -406.8747907     t=   655735.5
Qu     161379 E=     -397.3623608191 steps=  835 RMS= 0.87745E-03 Markov E=    -406.8747907     t=   655739.1
Qu     161380 E=     -401.8918604572 steps=  639 RMS= 0.95449E-03 Markov E=    -406.8747907     t=   655741.6
Qu     161381 E=     -409.3056945833 steps=  548 RMS= 0.93145E-03 Markov E=    -406.8747907     t=   655743.6
Qu     161382 E=     -400.2577399581 steps=  403 RMS= 0.85374E-03 Markov E=    -409.3056946     t=   655744.9
Qu     161383 E=     -395.1040592423 steps=  464 RMS= 0.95654E-03 Markov E=    -409.3056946     t=   655746.4
Qu     161384 E=     -409.3056891642 steps=  431 RMS= 0.80545E-03 Markov E=    -409.3056946     t=   655747.8
Qu     161385 E=     -394.5769775057 steps=  657 RMS= 0.95780E-03 Markov E=    -409.3056892     t=   655750.3
Qu     161386 E=     -406.4768315513 steps=  572 RMS= 0.80877E-03 Markov E=    -409.3056892     t=   655752.5
Qu     161387 E=     -410.6810771912 steps= 1219 RMS= 0.79401E-03 Markov E=    -409.3056892     t=   655758.1
Qu     161388 E=     -404.2822003944 steps=  695 RMS= 0.93963E-03 Markov E=    -410.6810772     t=   655760.9
Qu     161389 E=     -405.8412583824 steps=  403 RMS= 0.91210E-03 Markov E=    -410.6810772     t=   655762.1
Qu     161390 E=     -410.6810609127 steps=  365 RMS= 0.85289E-03 Markov E=    -410.6810772     t=   655763.2
Qu     161391 E=     -392.1650005914 steps=  569 RMS= 0.84538E-03 Markov E=    -410.6810609     t=   655765.3
Qu     161392 E=     -410.6810353957 steps=  339 RMS= 0.82624E-03 Markov E=    -410.6810609     t=   655766.3
Qu     161393 E=     -406.0994101863 steps=  511 RMS= 0.88109E-03 Markov E=    -410.6810354     t=   655768.1
Qu     161394 E=     -410.6810290389 steps=  287 RMS= 0.85810E-03 Markov E=    -410.6810354     t=   655768.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161395  did not converge
Qu     161395 E=   418574.5984932279 steps= 5477 RMS= 0.40933E-02 Markov E=    -410.6810290     t=   655798.7
Qu     161396 E=     -410.6810636373 steps=  393 RMS= 0.91169E-03 Markov E=    -410.6810290     t=   655799.9
Qu     161397 E=     -396.2875773757 steps=  865 RMS= 0.57869E-03 Markov E=    -410.6810636     t=   655803.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161398  did not converge
Qu     161398 E=   418581.2319966202 steps= 6906 RMS= 0.47859E-02 Markov E=    -410.6810636     t=   655841.8
Qu     161399 E=     -411.2395816223 steps=  819 RMS= 0.82019E-03 Markov E=    -410.6810636     t=   655845.2
Qu     161400 E=     -400.1728257647 steps=  592 RMS= 0.56394E-03 Markov E=    -411.2395816     t=   655847.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     161401 E=     -411.0271968537 steps=  432 RMS= 0.99535E-03 Markov E=    -411.2395816     t=   655848.9
Qu     161402 E=     2086.1591435125 steps=  748 RMS= 0.92830E-03 Markov E=    -411.0271969     t=   655852.0
Qu     161403 E=     -406.0993747863 steps=  607 RMS= 0.98268E-03 Markov E=    -411.0271969     t=   655854.3
Qu     161404 E=     -400.3287134629 steps=  746 RMS= 0.93488E-03 Markov E=    -411.0271969     t=   655857.4
Qu     161405 E=     -406.0991475537 steps=  627 RMS= 0.83032E-03 Markov E=    -411.0271969     t=   655859.8
Qu     161406 E=     -385.7854674197 steps=  770 RMS= 0.98456E-03 Markov E=    -411.0271969     t=   655862.9
Qu     161407 E=     -410.4261085765 steps=  339 RMS= 0.92659E-03 Markov E=    -411.0271969     t=   655863.8
Qu     161408 E=     -406.0993949588 steps=  758 RMS= 0.88701E-03 Markov E=    -411.0271969     t=   655867.0
Qu     161409 E=     -395.1308997007 steps=  959 RMS= 0.70321E-03 Markov E=    -411.0271969     t=   655871.0
Qu     161410 E=     -394.0117329253 steps=  537 RMS= 0.86372E-03 Markov E=    -411.0271969     t=   655872.9
Qu     161411 E=     -399.6053609067 steps=  681 RMS= 0.91912E-03 Markov E=    -411.0271969     t=   655875.6
Qu     161412 E=     -385.6894256760 steps=  633 RMS= 0.83954E-03 Markov E=    -411.0271969     t=   655878.1
Qu     161413 E=     -411.0271971885 steps=  361 RMS= 0.83120E-03 Markov E=    -411.0271969     t=   655879.2
Qu     161414 E=     -386.4605189307 steps= 1108 RMS= 0.88998E-03 Markov E=    -411.0271972     t=   655884.1
Qu     161415 E=     -403.1846093168 steps=  505 RMS= 0.98330E-03 Markov E=    -411.0271972     t=   655885.9
Qu     161416 E=     -394.1773205789 steps=  864 RMS= 0.73702E-03 Markov E=    -411.0271972     t=   655889.4
Qu     161417 E=     -401.0073649162 steps=  491 RMS= 0.96180E-03 Markov E=    -411.0271972     t=   655891.0
Qu     161418 E=     -411.0271816620 steps=  310 RMS= 0.91722E-03 Markov E=    -411.0271972     t=   655891.9
Qu     161419 E=     -397.0703488253 steps=  416 RMS= 0.86024E-03 Markov E=    -411.0271817     t=   655893.2
Qu     161420 E=     -406.0993786282 steps=  398 RMS= 0.97154E-03 Markov E=    -411.0271817     t=   655894.4
Qu     161421 E=     -384.5035175937 steps=  672 RMS= 0.92744E-03 Markov E=    -411.0271817     t=   655896.9
Qu     161422 E=     -411.0231501520 steps=  574 RMS= 0.85825E-03 Markov E=    -411.0271817     t=   655899.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161423  did not converge
Qu     161423 E=  1820086.9481547270 steps= 5414 RMS= 0.23409E-01 Markov E=    -411.0231502     t=   655929.2
Qu     161424 E=     -388.4163580184 steps=  466 RMS= 0.95213E-03 Markov E=    -411.0231502     t=   655930.7
Qu     161425 E=     -406.0993912766 steps=  468 RMS= 0.96537E-03 Markov E=    -411.0231502     t=   655932.2
Qu     161426 E=     -411.0271669749 steps=  345 RMS= 0.88848E-03 Markov E=    -411.0231502     t=   655933.2
Qu     161427 E=     -406.0993821918 steps=  420 RMS= 0.98229E-03 Markov E=    -411.0271670     t=   655934.5
Qu     161428 E=     -406.0993540491 steps=  430 RMS= 0.95119E-03 Markov E=    -411.0271670     t=   655935.9
Qu     161429 E=     -385.9409005253 steps=  693 RMS= 0.92997E-03 Markov E=    -411.0271670     t=   655938.6
Qu     161430 E=     -398.6512868892 steps=  500 RMS= 0.74349E-03 Markov E=    -411.0271670     t=   655940.3
Qu     161431 E=     -381.5206001893 steps=  771 RMS= 0.68365E-03 Markov E=    -411.0271670     t=   655943.5
Qu     161432 E=     -403.4085117245 steps=  450 RMS= 0.95177E-03 Markov E=    -411.0271670     t=   655945.0
Qu     161433 E=     -406.0993954729 steps=  498 RMS= 0.99107E-03 Markov E=    -411.0271670     t=   655946.7
Qu     161434 E=     -411.0271887366 steps=  344 RMS= 0.99164E-03 Markov E=    -411.0271670     t=   655947.7
Qu     161435 E=     -411.0271438903 steps=  343 RMS= 0.80980E-03 Markov E=    -411.0271887     t=   655948.7
Qu     161436 E=     -411.0271875071 steps=  375 RMS= 0.88791E-03 Markov E=    -411.0271439     t=   655949.8
Qu     161437 E=     -391.8672602139 steps=  563 RMS= 0.77628E-03 Markov E=    -411.0271875     t=   655951.8
Qu     161438 E=     -411.0271901855 steps=  378 RMS= 0.97874E-03 Markov E=    -411.0271875     t=   655953.0
Qu     161439 E=     -411.0271887414 steps=  592 RMS= 0.69382E-03 Markov E=    -411.0271902     t=   655955.2
Qu     161440 E=     -411.0272025348 steps=  358 RMS= 0.86376E-03 Markov E=    -411.0271887     t=   655956.3
Qu     161441 E=     -408.9369022253 steps=  364 RMS= 0.87912E-03 Markov E=    -411.0272025     t=   655957.3
Qu     161442 E=     -399.3462692341 steps=  428 RMS= 0.95173E-03 Markov E=    -411.0272025     t=   655958.7
Qu     161443 E=     -406.0993184048 steps=  338 RMS= 0.97116E-03 Markov E=    -411.0272025     t=   655959.6
Qu     161444 E=     -390.8191890335 steps=  456 RMS= 0.69059E-03 Markov E=    -411.0272025     t=   655961.1
Qu     161445 E=     -406.0994030242 steps=  388 RMS= 0.94245E-03 Markov E=    -411.0272025     t=   655962.3
Qu     161446 E=     -395.3309463826 steps=  882 RMS= 0.84512E-03 Markov E=    -411.0272025     t=   655966.0
Qu     161447 E=     -406.0993701132 steps=  377 RMS= 0.95413E-03 Markov E=    -411.0272025     t=   655967.1
Qu     161448 E=     -406.0993793273 steps=  421 RMS= 0.95285E-03 Markov E=    -411.0272025     t=   655968.5
Qu     161449 E=     -406.0993314861 steps=  448 RMS= 0.96105E-03 Markov E=    -411.0272025     t=   655969.9
Qu     161450 E=     -398.8261773328 steps=  766 RMS= 0.88628E-03 Markov E=    -411.0272025     t=   655973.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     161451 E=     -401.0038999031 steps=  560 RMS= 0.96044E-03 Markov E=    -411.0272025     t=   655975.1
Qu     161452 E=     -394.7579195960 steps=  438 RMS= 0.86400E-03 Markov E=    -411.0272025     t=   655976.5
Qu     161453 E=     -411.0271980271 steps=  401 RMS= 0.98988E-03 Markov E=    -411.0272025     t=   655977.8
Qu     161454 E=     -411.0272032421 steps=  365 RMS= 0.57805E-03 Markov E=    -411.0271980     t=   655978.8
Qu     161455 E=     -406.0995275192 steps=  515 RMS= 0.92624E-03 Markov E=    -411.0272032     t=   655980.6
Qu     161456 E=     -411.0272066818 steps=  482 RMS= 0.99610E-03 Markov E=    -411.0272032     t=   655982.3
Qu     161457 E=     -406.0994038308 steps=  479 RMS= 0.95938E-03 Markov E=    -411.0272067     t=   655983.9
Qu     161458 E=     -411.0272083317 steps=  357 RMS= 0.76342E-03 Markov E=    -411.0272067     t=   655984.9
Qu     161459 E=     -411.0272041537 steps=  358 RMS= 0.78793E-03 Markov E=    -411.0272083     t=   655986.0
Qu     161460 E=     -374.7102758419 steps=  474 RMS= 0.90856E-03 Markov E=    -411.0272042     t=   655987.5
Qu     161461 E=     -406.1920591483 steps=  775 RMS= 0.71708E-03 Markov E=    -411.0272042     t=   655990.8
Qu     161462 E=     -411.0272036095 steps=  410 RMS= 0.77886E-03 Markov E=    -411.0272042     t=   655992.1
Qu     161463 E=     -406.1998674041 steps=  512 RMS= 0.84661E-03 Markov E=    -411.0272036     t=   655993.8
Qu     161464 E=     -411.0272014970 steps=  384 RMS= 0.98182E-03 Markov E=    -411.0272036     t=   655995.0
Qu     161465 E=     -411.0271762357 steps=  356 RMS= 0.86427E-03 Markov E=    -411.0272015     t=   655996.0
Qu     161466 E=     -391.7720124538 steps=  655 RMS= 0.92385E-03 Markov E=    -411.0271762     t=   655998.6
Qu     161467 E=     -395.0075296954 steps=  686 RMS= 0.89022E-03 Markov E=    -411.0271762     t=   656001.4
Qu     161468 E=     -392.9493217789 steps=  901 RMS= 0.92495E-03 Markov E=    -411.0271762     t=   656005.3
Qu     161469 E=     -406.0994005643 steps=  419 RMS= 0.95154E-03 Markov E=    -411.0271762     t=   656006.6
Qu     161470 E=     -403.7144150860 steps=  387 RMS= 0.97749E-03 Markov E=    -411.0271762     t=   656007.7
Qu     161471 E=     -406.0993811458 steps=  734 RMS= 0.87896E-03 Markov E=    -411.0271762     t=   656010.8
Qu     161472 E=     -403.5891598134 steps=  608 RMS= 0.77970E-03 Markov E=    -411.0271762     t=   656013.2
Qu     161473 E=     -388.0020195989 steps=  718 RMS= 0.76236E-03 Markov E=    -411.0271762     t=   656016.1
Qu     161474 E=     -407.9359218530 steps=  372 RMS= 0.97918E-03 Markov E=    -411.0271762     t=   656017.2
Qu     161475 E=     -411.0271808107 steps=  415 RMS= 0.94639E-03 Markov E=    -411.0271762     t=   656018.5
Qu     161476 E=     -393.8014112683 steps=  698 RMS= 0.85868E-03 Markov E=    -411.0271808     t=   656021.3
Qu     161477 E=     -406.1092001046 steps=  622 RMS= 0.82734E-03 Markov E=    -411.0271808     t=   656023.6
Qu     161478 E=     -411.0271697100 steps=  550 RMS= 0.94771E-03 Markov E=    -411.0271808     t=   656025.6
Qu     161479 E=     -406.0993783030 steps=  431 RMS= 0.98981E-03 Markov E=    -411.0271697     t=   656027.0
Qu     161480 E=     -398.6512738002 steps=  456 RMS= 0.85512E-03 Markov E=    -411.0271697     t=   656028.5
Qu     161481 E=     -410.4261384816 steps=  539 RMS= 0.88099E-03 Markov E=    -411.0271697     t=   656030.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161482  did not converge
Qu     161482 E=     -400.2733170888 steps=  994 RMS=  328.33     Markov E=    -410.4261385     t=   656034.9
Qu     161483 E=     -393.9849187193 steps=  613 RMS= 0.83621E-03 Markov E=    -410.4261385     t=   656037.3
Qu     161484 E=     -406.4387021241 steps=  633 RMS= 0.98216E-03 Markov E=    -410.4261385     t=   656039.7
Qu     161485 E=     -411.0271942813 steps=  345 RMS= 0.88608E-03 Markov E=    -410.4261385     t=   656040.7
Qu     161486 E=     -406.0993953735 steps=  456 RMS= 0.99516E-03 Markov E=    -411.0271943     t=   656042.2
Qu     161487 E=     -406.0993645051 steps=  394 RMS= 0.97722E-03 Markov E=    -411.0271943     t=   656043.4
Qu     161488 E=     -385.6829858378 steps=  708 RMS= 0.94856E-03 Markov E=    -411.0271943     t=   656046.3
Qu     161489 E=     -386.5430504972 steps=  514 RMS= 0.99608E-03 Markov E=    -411.0271943     t=   656048.0
Qu     161490 E=     -406.0993821301 steps=  380 RMS= 0.86768E-03 Markov E=    -411.0271943     t=   656049.2
Qu     161491 E=     -398.7284571333 steps=  372 RMS= 0.91648E-03 Markov E=    -411.0271943     t=   656050.3
Qu     161492 E=     -411.0272019073 steps=  480 RMS= 0.90537E-03 Markov E=    -411.0271943     t=   656051.9
Qu     161493 E=     -372.1016922407 steps=  489 RMS= 0.95973E-03 Markov E=    -411.0272019     t=   656053.6
Qu     161494 E=     -400.5423165729 steps=  448 RMS= 0.98079E-03 Markov E=    -411.0272019     t=   656055.1
Qu     161495 E=     -406.0993812091 steps=  502 RMS= 0.92419E-03 Markov E=    -411.0272019     t=   656056.8
Qu     161496 E=     -406.0993996808 steps=  431 RMS= 0.64968E-03 Markov E=    -411.0272019     t=   656058.2
Qu     161497 E=     -402.7127231676 steps=  474 RMS= 0.90811E-03 Markov E=    -406.0993997     t=   656059.8
Qu     161498 E=     -401.0073526064 steps=  439 RMS= 0.98849E-03 Markov E=    -406.0993997     t=   656061.2
Qu     161499 E=     -411.0272046084 steps=  438 RMS= 0.88322E-03 Markov E=    -406.0993997     t=   656062.6
Qu     161500 E=     -388.5872367377 steps=  615 RMS= 0.79913E-03 Markov E=    -411.0272046     t=   656064.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161501 E=     -406.1010784271 steps=  730 RMS= 0.86496E-03 Markov E=    -411.0272046     t=   656067.9
Qu     161502 E=     -406.0994027759 steps=  375 RMS= 0.93810E-03 Markov E=    -411.0272046     t=   656069.0
Qu     161503 E=     -406.0993701779 steps=  520 RMS= 0.94316E-03 Markov E=    -411.0272046     t=   656070.8
Qu     161504 E=     -411.0271929691 steps=  350 RMS= 0.99238E-03 Markov E=    -411.0272046     t=   656071.8
Qu     161505 E=     -406.1010479111 steps=  660 RMS= 0.94696E-03 Markov E=    -411.0271930     t=   656074.4
Qu     161506 E=     -411.0272063540 steps=  316 RMS= 0.96805E-03 Markov E=    -411.0271930     t=   656075.2
Qu     161507 E=     -387.4180240130 steps=  662 RMS= 0.78097E-03 Markov E=    -411.0272064     t=   656077.8
Qu     161508 E=     -411.0272382529 steps=  608 RMS= 0.89003E-03 Markov E=    -411.0272064     t=   656080.1
Qu     161509 E=     -387.8293313228 steps=  745 RMS= 0.65762E-03 Markov E=    -411.0272383     t=   656083.2
WARNING - Quench  161510  did not converge
Qu     161510 E=  1454346.0364793090 steps=10000 RMS= 0.21654     Markov E=    -411.0272383     t=   656138.6
Qu     161511 E=     -401.0147497493 steps=  656 RMS= 0.97828E-03 Markov E=    -411.0272383     t=   656141.1
Qu     161512 E=     -412.1369584128 steps=  416 RMS= 0.96032E-03 Markov E=    -411.0272383     t=   656142.4
Qu     161513 E=     -404.8156955227 steps=  385 RMS= 0.85895E-03 Markov E=    -412.1369584     t=   656143.6
Qu     161514 E=     -412.1369388175 steps=  430 RMS= 0.70322E-03 Markov E=    -412.1369584     t=   656144.9
Qu     161515 E=     -412.1369443866 steps=  338 RMS= 0.84786E-03 Markov E=    -412.1369388     t=   656145.9
Qu     161516 E=     -407.3525424074 steps=  356 RMS= 0.96252E-03 Markov E=    -412.1369444     t=   656146.9
Qu     161517 E=     -412.1369475981 steps=  366 RMS= 0.91405E-03 Markov E=    -412.1369444     t=   656148.0
Qu     161518 E=     -391.4284435640 steps=  501 RMS= 0.96134E-03 Markov E=    -412.1369476     t=   656149.7
Qu     161519 E=     -399.1239481356 steps=  637 RMS= 0.90272E-03 Markov E=    -412.1369476     t=   656152.2
Qu     161520 E=     -412.1369042634 steps=  337 RMS= 0.89476E-03 Markov E=    -412.1369476     t=   656153.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161521  did not converge
Qu     161521 E=   407363.1928742839 steps= 6922 RMS= 0.52446E-02 Markov E=    -412.1369043     t=   656191.4
Qu     161522 E=     -401.7339914829 steps=  445 RMS= 0.92290E-03 Markov E=    -412.1369043     t=   656192.9
Qu     161523 E=     -387.7621039416 steps=  802 RMS= 0.98778E-03 Markov E=    -412.1369043     t=   656196.2
Qu     161524 E=     -389.5260575657 steps=  627 RMS= 0.99582E-03 Markov E=    -412.1369043     t=   656198.6
Qu     161525 E=     -412.1627407919 steps=  783 RMS= 0.86419E-03 Markov E=    -412.1369043     t=   656201.8
Qu     161526 E=     -376.2229539294 steps=  680 RMS= 0.81050E-03 Markov E=    -412.1627408     t=   656204.4
Qu     161527 E=     -401.6729906540 steps=  609 RMS= 0.88643E-03 Markov E=    -412.1627408     t=   656206.7
Qu     161528 E=     -396.5817606843 steps=  673 RMS= 0.89835E-03 Markov E=    -412.1627408     t=   656209.3
Qu     161529 E=     -399.8201320318 steps=  359 RMS= 0.99720E-03 Markov E=    -412.1627408     t=   656210.4
Qu     161530 E=     -404.8156835372 steps=  343 RMS= 0.96105E-03 Markov E=    -412.1627408     t=   656211.3
Qu     161531 E=     -412.1369469405 steps=  412 RMS= 0.93813E-03 Markov E=    -412.1627408     t=   656212.6
Qu     161532 E=     -412.1369277335 steps=  361 RMS= 0.99664E-03 Markov E=    -412.1369469     t=   656213.7
WARNING - Quench  161533  did not converge
Qu     161533 E=   912839.7299094293 steps=10000 RMS=  1.1097     Markov E=    -412.1369277     t=   656269.1
Qu     161534 E=     -396.1390701826 steps=  528 RMS= 0.97518E-03 Markov E=    -412.1369277     t=   656271.0
Qu     161535 E=     -407.3615254654 steps=  734 RMS= 0.52204E-03 Markov E=    -412.1369277     t=   656273.9
Qu     161536 E=     -407.3778139752 steps=  594 RMS= 0.96201E-03 Markov E=    -412.1369277     t=   656276.2
Qu     161537 E=     -407.3639730428 steps=  491 RMS= 0.93674E-03 Markov E=    -412.1369277     t=   656277.9
Qu     161538 E=     -412.1369559050 steps=  405 RMS= 0.72996E-03 Markov E=    -412.1369277     t=   656279.1
Qu     161539 E=     -399.7594024410 steps=  396 RMS= 0.95127E-03 Markov E=    -412.1369559     t=   656280.3
Qu     161540 E=     -388.2054303756 steps=  871 RMS= 0.66308E-03 Markov E=    -412.1369559     t=   656284.0
Qu     161541 E=     -402.3702874180 steps=  453 RMS= 0.96668E-03 Markov E=    -412.1369559     t=   656285.5
Qu     161542 E=     -407.3525489834 steps=  410 RMS= 0.94923E-03 Markov E=    -412.1369559     t=   656286.8
Qu     161543 E=     -407.3525421287 steps=  424 RMS= 0.94406E-03 Markov E=    -412.1369559     t=   656288.1
Qu     161544 E=     -407.3525424443 steps=  398 RMS= 0.93428E-03 Markov E=    -412.1369559     t=   656289.4
Qu     161545 E=     2109.1762329629 steps=  773 RMS= 0.83689E-03 Markov E=    -412.1369559     t=   656292.6
Qu     161546 E=     -412.1368871976 steps=  352 RMS= 0.85061E-03 Markov E=    -412.1369559     t=   656293.6
Qu     161547 E=     -402.3177532159 steps=  527 RMS= 0.93058E-03 Markov E=    -412.1368872     t=   656295.4
Qu     161548 E=     -407.3525253306 steps=  402 RMS= 0.95940E-03 Markov E=    -412.1368872     t=   656296.7
Qu     161549 E=     -407.3525110213 steps=  377 RMS= 0.91086E-03 Markov E=    -412.1368872     t=   656297.8
Qu     161550 E=     -402.3168342522 steps=  494 RMS= 0.99947E-03 Markov E=    -412.1368872     t=   656299.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161551  did not converge
Qu     161551 E=   557872.1907045522 steps= 8339 RMS= 0.47568E-02 Markov E=    -412.1368872     t=   656345.0
Qu     161552 E=     -407.3525470217 steps=  399 RMS= 0.97810E-03 Markov E=    -412.1368872     t=   656346.2
Qu     161553 E=     -407.3525560235 steps=  446 RMS= 0.62508E-03 Markov E=    -412.1368872     t=   656347.6
Qu     161554 E=     -407.3525469883 steps=  448 RMS= 0.98275E-03 Markov E=    -412.1368872     t=   656349.1
Qu     161555 E=     -402.3701769387 steps=  604 RMS= 0.88510E-03 Markov E=    -412.1368872     t=   656351.3
Qu     161556 E=     -407.3525249212 steps=  472 RMS= 0.87192E-03 Markov E=    -412.1368872     t=   656352.9
Qu     161557 E=     -412.1369282723 steps=  306 RMS= 0.98393E-03 Markov E=    -412.1368872     t=   656353.7
Qu     161558 E=     -407.3525424704 steps=  423 RMS= 0.94450E-03 Markov E=    -412.1369283     t=   656355.0
Qu     161559 E=     -407.3525535428 steps=  503 RMS= 0.91643E-03 Markov E=    -412.1369283     t=   656356.7
Qu     161560 E=     -404.8156929918 steps=  366 RMS= 0.98612E-03 Markov E=    -412.1369283     t=   656357.8
Qu     161561 E=     -399.7594128972 steps=  420 RMS= 0.96323E-03 Markov E=    -412.1369283     t=   656359.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161562  did not converge
Qu     161562 E=   563059.1003395524 steps= 4784 RMS= 0.24603E-01 Markov E=    -412.1369283     t=   656385.6
Qu     161563 E=     -412.1369293520 steps=  321 RMS= 0.92527E-03 Markov E=    -412.1369283     t=   656386.5
Qu     161564 E=     -402.3703242929 steps=  503 RMS= 0.94284E-03 Markov E=    -412.1369294     t=   656388.2
Qu     161565 E=     -407.3525518936 steps=  453 RMS= 0.82494E-03 Markov E=    -412.1369294     t=   656389.7
Qu     161566 E=     -407.3525534078 steps=  544 RMS= 0.84186E-03 Markov E=    -412.1369294     t=   656391.7
Qu     161567 E=     -412.1369676590 steps=  501 RMS= 0.95283E-03 Markov E=    -412.1369294     t=   656393.4
Qu     161568 E=     -407.3525136847 steps=  726 RMS= 0.60305E-03 Markov E=    -412.1369677     t=   656396.4
Qu     161569 E=     -407.3525377448 steps=  472 RMS= 0.87344E-03 Markov E=    -412.1369677     t=   656398.0
Qu     161570 E=     -412.1369431815 steps=  333 RMS= 0.92996E-03 Markov E=    -412.1369677     t=   656398.9
Qu     161571 E=     -401.6730124220 steps=  525 RMS= 0.80823E-03 Markov E=    -412.1369432     t=   656400.8
Qu     161572 E=     -412.1369524457 steps=  353 RMS= 0.87985E-03 Markov E=    -412.1369432     t=   656401.8
Qu     161573 E=     -407.3525529188 steps=  444 RMS= 0.97342E-03 Markov E=    -412.1369524     t=   656403.2
Qu     161574 E=     -399.7596870223 steps=  466 RMS= 0.96844E-03 Markov E=    -412.1369524     t=   656404.7
Qu     161575 E=     -412.1370398059 steps=  449 RMS= 0.86346E-03 Markov E=    -412.1369524     t=   656406.1
Qu     161576 E=     -412.1369471758 steps=  321 RMS= 0.97177E-03 Markov E=    -412.1370398     t=   656407.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161577  did not converge
Qu     161577 E=   407363.1928175822 steps= 7789 RMS= 0.58923E-02 Markov E=    -412.1369472     t=   656450.0
Qu     161578 E=     -412.1369277154 steps=  317 RMS= 0.94580E-03 Markov E=    -412.1369472     t=   656450.9
Qu     161579 E=     -412.1369523463 steps=  414 RMS= 0.92076E-03 Markov E=    -412.1369277     t=   656452.2
Qu     161580 E=     -407.3525375921 steps=  484 RMS= 0.74546E-03 Markov E=    -412.1369523     t=   656453.8
Qu     161581 E=     -407.3525417851 steps=  417 RMS= 0.89943E-03 Markov E=    -412.1369523     t=   656455.1
Qu     161582 E=     -396.5823743241 steps=  704 RMS= 0.89018E-03 Markov E=    -412.1369523     t=   656457.9
Qu     161583 E=     -404.3385659115 steps=  462 RMS= 0.92172E-03 Markov E=    -412.1369523     t=   656459.4
Qu     161584 E=     -399.8201412547 steps=  370 RMS= 0.95874E-03 Markov E=    -412.1369523     t=   656460.5
Qu     161585 E=     -396.5901243442 steps=  464 RMS= 0.92800E-03 Markov E=    -412.1369523     t=   656462.0
Qu     161586 E=     -399.7594069942 steps=  367 RMS= 0.76557E-03 Markov E=    -412.1369523     t=   656463.1
Qu     161587 E=     -396.6196255388 steps=  922 RMS= 0.55465E-03 Markov E=    -412.1369523     t=   656467.1
Qu     161588 E=     -412.1369246839 steps=  345 RMS= 0.82468E-03 Markov E=    -412.1369523     t=   656468.1
Qu     161589 E=     -392.7359020324 steps=  729 RMS= 0.88500E-03 Markov E=    -412.1369247     t=   656470.9
Qu     161590 E=     -412.1369605439 steps=  368 RMS= 0.81261E-03 Markov E=    -412.1369247     t=   656472.0
Qu     161591 E=     -412.1369530941 steps=  405 RMS= 0.99567E-03 Markov E=    -412.1369605     t=   656473.3
Qu     161592 E=     -395.2645732601 steps=  741 RMS= 0.91567E-03 Markov E=    -412.1369531     t=   656476.2
Qu     161593 E=     -401.7086372561 steps=  809 RMS= 0.99688E-03 Markov E=    -412.1369531     t=   656479.5
Qu     161594 E=     -412.1369393474 steps=  555 RMS= 0.97118E-03 Markov E=    -412.1369531     t=   656481.5
Qu     161595 E=     -412.1368960806 steps=  386 RMS= 0.95429E-03 Markov E=    -412.1369393     t=   656482.6
Qu     161596 E=     -396.5990964075 steps=  703 RMS= 0.88675E-03 Markov E=    -412.1368961     t=   656485.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161597  did not converge
Qu     161597 E=  1740580.9888051560 steps= 9412 RMS= 0.48340E-01 Markov E=    -412.1368961     t=   656537.0
Qu     161598 E=     -407.3525389434 steps=  445 RMS= 0.97957E-03 Markov E=    -412.1368961     t=   656538.4
Qu     161599 E=     -396.9435029225 steps=  539 RMS= 0.96281E-03 Markov E=    -412.1368961     t=   656540.4
Qu     161600 E=     -412.1369164246 steps=  376 RMS= 0.95113E-03 Markov E=    -412.1368961     t=   656541.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     161601 E=     -412.1369438426 steps=  354 RMS= 0.83989E-03 Markov E=    -412.1369164     t=   656542.5
Qu     161602 E=     -412.1369945998 steps=  601 RMS= 0.92397E-03 Markov E=    -412.1369438     t=   656544.8
Qu     161603 E=     -394.7324377964 steps=  455 RMS= 0.74314E-03 Markov E=    -412.1369946     t=   656546.3
Qu     161604 E=     -389.3387152882 steps=  678 RMS= 0.95367E-03 Markov E=    -412.1369946     t=   656548.9
Qu     161605 E=     -412.1369497964 steps=  379 RMS= 0.85272E-03 Markov E=    -412.1369946     t=   656550.0
Qu     161606 E=     -384.6132291194 steps=  899 RMS= 0.93492E-03 Markov E=    -412.1369498     t=   656553.9
Qu     161607 E=     3297.9496129958 steps=  979 RMS= 0.80976E-03 Markov E=    -412.1369498     t=   656558.2
Qu     161608 E=     -407.3525357241 steps=  416 RMS= 0.79415E-03 Markov E=    -412.1369498     t=   656559.5
Qu     161609 E=     -401.0291265547 steps=  945 RMS= 0.98510E-03 Markov E=    -412.1369498     t=   656563.6
Qu     161610 E=     -408.5355720522 steps=  431 RMS= 0.94011E-03 Markov E=    -412.1369498     t=   656565.0
Qu     161611 E=     -412.1369452457 steps=  323 RMS= 0.99261E-03 Markov E=    -412.1369498     t=   656565.9
Qu     161612 E=     -412.1369589969 steps=  557 RMS= 0.94808E-03 Markov E=    -412.1369452     t=   656567.9
Qu     161613 E=     -412.1369406263 steps=  467 RMS= 0.96318E-03 Markov E=    -412.1369590     t=   656569.5
Qu     161614 E=     -407.3525562610 steps=  478 RMS= 0.94930E-03 Markov E=    -412.1369406     t=   656571.1
Qu     161615 E=     -412.1369367052 steps=  302 RMS= 0.96056E-03 Markov E=    -412.1369406     t=   656571.9
Qu     161616 E=     -412.1369773840 steps=  477 RMS= 0.97599E-03 Markov E=    -412.1369367     t=   656573.4
Qu     161617 E=     -407.3525284522 steps=  520 RMS= 0.99336E-03 Markov E=    -412.1369774     t=   656575.3
Qu     161618 E=     -412.1369476953 steps=  348 RMS= 0.92470E-03 Markov E=    -412.1369774     t=   656576.2
Qu     161619 E=     -407.3525426142 steps=  492 RMS= 0.99005E-03 Markov E=    -412.1369477     t=   656577.9
WARNING - Quench  161620  did not converge
Qu     161620 E=   971907.9374868484 steps=10000 RMS=  2.6989     Markov E=    -412.1369477     t=   656632.3
Qu     161621 E=     -401.0358071915 steps=  770 RMS= 0.97684E-03 Markov E=    -412.1369477     t=   656634.9
Qu     161622 E=     -407.3525425611 steps=  427 RMS= 0.98078E-03 Markov E=    -412.1369477     t=   656636.2
Qu     161623 E=     -407.3525250153 steps=  500 RMS= 0.74764E-03 Markov E=    -412.1369477     t=   656637.7
Qu     161624 E=     -412.1369239182 steps=  279 RMS= 0.95157E-03 Markov E=    -412.1369477     t=   656638.4
Qu     161625 E=     -382.4135937652 steps=  500 RMS= 0.87044E-03 Markov E=    -412.1369239     t=   656639.9
Qu     161626 E=     -412.1369591972 steps=  429 RMS= 0.99477E-03 Markov E=    -412.1369239     t=   656641.1
Qu     161627 E=     -412.1369661958 steps=  738 RMS= 0.99465E-03 Markov E=    -412.1369592     t=   656643.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161628  did not converge
Qu     161628 E=   563075.8516597935 steps= 5552 RMS= 0.30758E-02 Markov E=    -412.1369662     t=   656669.3
Qu     161629 E=     -407.3777693116 steps=  776 RMS= 0.89107E-03 Markov E=    -412.1369662     t=   656672.0
Qu     161630 E=     -412.1371234243 steps=  677 RMS= 0.87646E-03 Markov E=    -412.1369662     t=   656674.3
Qu     161631 E=     -409.1900264647 steps=  509 RMS= 0.96059E-03 Markov E=    -412.1371234     t=   656675.8
Qu     161632 E=     -399.8201456489 steps=  354 RMS= 0.97686E-03 Markov E=    -412.1371234     t=   656676.8
Qu     161633 E=     -391.3486520478 steps=  624 RMS= 0.97203E-03 Markov E=    -412.1371234     t=   656678.8
Qu     161634 E=     -391.7337973598 steps=  584 RMS= 0.93939E-03 Markov E=    -412.1371234     t=   656680.7
Qu     161635 E=     -412.1369593605 steps=  383 RMS= 0.86008E-03 Markov E=    -412.1371234     t=   656681.8
Qu     161636 E=     -401.4637341051 steps=  755 RMS= 0.68209E-03 Markov E=    -412.1369594     t=   656684.4
Qu     161637 E=     -407.3525456853 steps=  723 RMS= 0.95592E-03 Markov E=    -412.1369594     t=   656686.9
Qu     161638 E=     -407.3525428649 steps=  420 RMS= 0.77232E-03 Markov E=    -412.1369594     t=   656688.1
Qu     161639 E=     -412.1369849962 steps=  705 RMS= 0.99670E-03 Markov E=    -412.1369594     t=   656690.5
Qu     161640 E=     -407.3525475223 steps=  459 RMS= 0.90837E-03 Markov E=    -412.1369850     t=   656691.9
Qu     161641 E=     -388.9337256793 steps=  610 RMS= 0.92969E-03 Markov E=    -412.1369850     t=   656693.9
Qu     161642 E=     -412.1369244001 steps=  335 RMS= 0.97759E-03 Markov E=    -412.1369850     t=   656694.7
Qu     161643 E=     -412.1369251193 steps=  329 RMS= 0.97376E-03 Markov E=    -412.1369244     t=   656695.6
Qu     161644 E=     -396.2463454256 steps=  442 RMS= 0.82189E-03 Markov E=    -412.1369251     t=   656696.8
Qu     161645 E=     -412.1369465273 steps=  431 RMS= 0.92527E-03 Markov E=    -412.1369251     t=   656698.1
Qu     161646 E=     -412.1369125984 steps=  313 RMS= 0.98060E-03 Markov E=    -412.1369465     t=   656698.9
Qu     161647 E=     -407.3525545336 steps=  446 RMS= 0.92905E-03 Markov E=    -412.1369126     t=   656700.2
Qu     161648 E=     -407.2875915028 steps=  683 RMS= 0.98886E-03 Markov E=    -407.3525545     t=   656702.4
Qu     161649 E=     -392.6724986964 steps=  505 RMS= 0.80826E-03 Markov E=    -407.2875915     t=   656704.0
Qu     161650 E=     -407.3525067769 steps=  329 RMS= 0.96027E-03 Markov E=    -407.2875915     t=   656704.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     161651 E=     -399.4256450488 steps=  768 RMS= 0.88849E-03 Markov E=    -407.3525068     t=   656707.5
Qu     161652 E=     -411.8821472330 steps=  904 RMS= 0.85820E-03 Markov E=    -407.3525068     t=   656710.8
Qu     161653 E=     -399.7594297221 steps=  373 RMS= 0.81895E-03 Markov E=    -411.8821472     t=   656711.8
Qu     161654 E=     -412.1369190617 steps=  334 RMS= 0.91065E-03 Markov E=    -411.8821472     t=   656712.7
Qu     161655 E=     -407.3525327027 steps=  415 RMS= 0.99363E-03 Markov E=    -412.1369191     t=   656713.9
Qu     161656 E=     -407.3525557467 steps=  435 RMS= 0.86116E-03 Markov E=    -412.1369191     t=   656715.1
Qu     161657 E=     -399.7593964369 steps=  419 RMS= 0.79375E-03 Markov E=    -412.1369191     t=   656716.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161658  did not converge
Qu     161658 E=   563063.5683258163 steps= 5913 RMS= 0.29236E-02 Markov E=    -412.1369191     t=   656743.2
Qu     161659 E=     -391.9268708135 steps=  635 RMS= 0.78682E-03 Markov E=    -412.1369191     t=   656745.3
Qu     161660 E=     -399.7594259971 steps=  429 RMS= 0.91275E-03 Markov E=    -412.1369191     t=   656746.5
Qu     161661 E=     -411.7416317743 steps=  379 RMS= 0.74303E-03 Markov E=    -412.1369191     t=   656747.6
Qu     161662 E=     -401.6729994443 steps=  353 RMS= 0.98642E-03 Markov E=    -411.7416318     t=   656748.5
Qu     161663 E=     -393.8431487204 steps=  805 RMS= 0.86304E-03 Markov E=    -411.7416318     t=   656751.4
Qu     161664 E=     -411.7644014688 steps=  677 RMS= 0.92066E-03 Markov E=    -411.7416318     t=   656753.7
Qu     161665 E=     -407.0166823671 steps=  425 RMS= 0.91912E-03 Markov E=    -411.7644015     t=   656754.9
Qu     161666 E=     -397.0691710907 steps=  788 RMS= 0.97995E-03 Markov E=    -411.7644015     t=   656757.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161667  did not converge
Qu     161667 E=   557881.8309425742 steps= 6506 RMS= 0.34148E-02 Markov E=    -411.7644015     t=   656786.9
Qu     161668 E=     -407.3525343247 steps=  425 RMS= 0.85066E-03 Markov E=    -411.7644015     t=   656788.1
Qu     161669 E=     -399.9461011828 steps=  463 RMS= 0.77351E-03 Markov E=    -411.7644015     t=   656789.5
Qu     161670 E=     -407.0256467706 steps=  432 RMS= 0.97615E-03 Markov E=    -411.7644015     t=   656790.7
Qu     161671 E=     -404.2432173358 steps=  462 RMS= 0.96034E-03 Markov E=    -411.7644015     t=   656792.1
Qu     161672 E=     -399.9460911041 steps=  485 RMS= 0.92482E-03 Markov E=    -411.7644015     t=   656793.5
Qu     161673 E=     -407.0362154669 steps=  489 RMS= 0.91317E-03 Markov E=    -411.7644015     t=   656795.0
Qu     161674 E=     -394.4686553571 steps=  448 RMS= 0.95268E-03 Markov E=    -411.7644015     t=   656796.3
Qu     161675 E=     -407.3778205738 steps=  553 RMS= 0.94228E-03 Markov E=    -411.7644015     t=   656798.1
Qu     161676 E=     -401.1674026733 steps=  447 RMS= 0.96504E-03 Markov E=    -411.7644015     t=   656799.4
Qu     161677 E=     -411.7416182509 steps=  341 RMS= 0.96613E-03 Markov E=    -411.7644015     t=   656800.3
Qu     161678 E=     -400.1728186973 steps=  506 RMS= 0.86017E-03 Markov E=    -411.7416183     t=   656801.8
Qu     161679 E=     -411.7416038492 steps=  332 RMS= 0.97128E-03 Markov E=    -411.7416183     t=   656802.7
Qu     161680 E=     -411.7415898140 steps=  346 RMS= 0.99380E-03 Markov E=    -411.7416038     t=   656803.6
Qu     161681 E=     -411.7416108505 steps=  458 RMS= 0.98991E-03 Markov E=    -411.7415898     t=   656805.1
Qu     161682 E=     -407.0166851032 steps=  423 RMS= 0.94117E-03 Markov E=    -411.7416109     t=   656806.3
Qu     161683 E=     -407.0166982657 steps=  589 RMS= 0.63818E-03 Markov E=    -411.7416109     t=   656808.2
Qu     161684 E=     -411.7416251210 steps=  386 RMS= 0.98151E-03 Markov E=    -411.7416109     t=   656809.3
Qu     161685 E=     -407.0166856402 steps=  450 RMS= 0.87490E-03 Markov E=    -411.7416251     t=   656810.6
Qu     161686 E=     -411.7416178881 steps=  339 RMS= 0.91652E-03 Markov E=    -411.7416251     t=   656811.5
Qu     161687 E=     -407.0165506945 steps=  532 RMS= 0.91283E-03 Markov E=    -411.7416179     t=   656813.1
Qu     161688 E=     -399.6701962024 steps=  436 RMS= 0.75872E-03 Markov E=    -411.7416179     t=   656814.4
Qu     161689 E=     -385.8642964110 steps=  524 RMS= 0.90523E-03 Markov E=    -411.7416179     t=   656815.9
Qu     161690 E=     -411.7387487663 steps=  819 RMS= 0.93138E-03 Markov E=    -411.7416179     t=   656818.7
Qu     161691 E=     -394.9567624461 steps=  535 RMS= 0.95880E-03 Markov E=    -411.7387488     t=   656820.4
Qu     161692 E=     -407.0166716411 steps=  400 RMS= 0.98352E-03 Markov E=    -411.7387488     t=   656821.5
Qu     161693 E=     -411.7416174441 steps=  340 RMS= 0.75279E-03 Markov E=    -411.7387488     t=   656822.4
Qu     161694 E=     -411.7416221440 steps=  754 RMS= 0.71241E-03 Markov E=    -411.7416174     t=   656825.1
Qu     161695 E=     -407.0166906334 steps=  340 RMS= 0.73627E-03 Markov E=    -411.7416221     t=   656826.0
Qu     161696 E=     -411.7416105321 steps=  340 RMS= 0.75052E-03 Markov E=    -411.7416221     t=   656826.9
Qu     161697 E=     -411.7416230985 steps=  354 RMS= 0.70096E-03 Markov E=    -411.7416105     t=   656827.8
Qu     161698 E=     -407.3526396715 steps=  618 RMS= 0.92793E-03 Markov E=    -411.7416231     t=   656829.8
Qu     161699 E=     -411.7416064434 steps=  781 RMS= 0.82460E-03 Markov E=    -411.7416231     t=   656832.6
Qu     161700 E=     -411.7416292917 steps=  337 RMS= 0.87315E-03 Markov E=    -411.7416064     t=   656833.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161701 E=     -394.4686337019 steps=  671 RMS= 0.98213E-03 Markov E=    -411.7416293     t=   656835.9
Qu     161702 E=     -398.1853333944 steps=  518 RMS= 0.89974E-03 Markov E=    -411.7416293     t=   656837.5
Qu     161703 E=     -407.3643122470 steps=  666 RMS= 0.95437E-03 Markov E=    -411.7416293     t=   656839.7
Qu     161704 E=     -407.0166753964 steps=  408 RMS= 0.96256E-03 Markov E=    -411.7416293     t=   656840.9
Qu     161705 E=     -388.2512025867 steps=  509 RMS= 0.89692E-03 Markov E=    -411.7416293     t=   656842.4
Qu     161706 E=     -407.0167088433 steps=  503 RMS= 0.68734E-03 Markov E=    -411.7416293     t=   656843.9
Qu     161707 E=     -411.7415840437 steps=  300 RMS= 0.95025E-03 Markov E=    -411.7416293     t=   656844.6
Qu     161708 E=     -390.1165134879 steps=  729 RMS= 0.96125E-03 Markov E=    -411.7415840     t=   656847.2
Qu     161709 E=     -411.7416208082 steps=  421 RMS= 0.72510E-03 Markov E=    -411.7415840     t=   656848.4
Qu     161710 E=     -399.9461131754 steps=  431 RMS= 0.83073E-03 Markov E=    -411.7416208     t=   656849.6
Qu     161711 E=     -411.7415596429 steps=  285 RMS= 0.97451E-03 Markov E=    -411.7416208     t=   656850.3
Qu     161712 E=     -411.7416092041 steps=  348 RMS= 0.96745E-03 Markov E=    -411.7415596     t=   656851.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161713  did not converge
Qu     161713 E=     -389.8061246342 steps=  993 RMS= 0.11580E-01 Markov E=    -411.7416092     t=   656855.0
Qu     161714 E=     -407.0166729881 steps=  418 RMS= 0.91544E-03 Markov E=    -411.7416092     t=   656856.1
Qu     161715 E=     -399.8670676867 steps=  441 RMS= 0.99164E-03 Markov E=    -411.7416092     t=   656857.4
Qu     161716 E=     -401.6730091445 steps=  383 RMS= 0.98095E-03 Markov E=    -411.7416092     t=   656858.4
Qu     161717 E=     -407.3525508212 steps=  468 RMS= 0.97145E-03 Markov E=    -411.7416092     t=   656859.9
Qu     161718 E=     -401.1459037115 steps=  597 RMS= 0.86352E-03 Markov E=    -411.7416092     t=   656861.8
Qu     161719 E=     -390.8575831748 steps=  607 RMS= 0.83607E-03 Markov E=    -411.7416092     t=   656863.7
Qu     161720 E=     -395.3542809383 steps=  630 RMS= 0.74066E-03 Markov E=    -411.7416092     t=   656865.8
Qu     161721 E=     -397.6169106961 steps=  921 RMS= 0.85001E-03 Markov E=    -411.7416092     t=   656869.1
Qu     161722 E=     -411.7416069629 steps=  335 RMS= 0.97077E-03 Markov E=    -411.7416092     t=   656869.9
Qu     161723 E=     -407.3525105803 steps=  538 RMS= 0.97624E-03 Markov E=    -411.7416070     t=   656871.6
Qu     161724 E=     -407.0166880899 steps=  457 RMS= 0.78278E-03 Markov E=    -411.7416070     t=   656873.0
Qu     161725 E=     -411.7415757582 steps=  371 RMS= 0.96928E-03 Markov E=    -411.7416070     t=   656874.0
Qu     161726 E=     -407.0166675015 steps=  388 RMS= 0.96402E-03 Markov E=    -411.7415758     t=   656875.0
Qu     161727 E=     -393.1583861232 steps=  439 RMS= 0.98443E-03 Markov E=    -411.7415758     t=   656876.3
Qu     161728 E=     -402.3459974609 steps=  454 RMS= 0.99470E-03 Markov E=    -411.7415758     t=   656877.6
Qu     161729 E=     -411.7416102252 steps=  310 RMS= 0.99086E-03 Markov E=    -411.7415758     t=   656878.4
Qu     161730 E=     -402.3746021130 steps=  773 RMS= 0.98142E-03 Markov E=    -411.7416102     t=   656881.1
Qu     161731 E=     -390.9496720176 steps=  608 RMS= 0.88995E-03 Markov E=    -411.7416102     t=   656883.1
Qu     161732 E=     -397.6760453660 steps=  631 RMS= 0.93850E-03 Markov E=    -411.7416102     t=   656885.2
Qu     161733 E=     -411.7416298716 steps=  561 RMS= 0.84407E-03 Markov E=    -411.7416102     t=   656887.0
Qu     161734 E=     -411.7416312307 steps=  489 RMS= 0.80217E-03 Markov E=    -411.7416299     t=   656888.4
Qu     161735 E=     -399.9460945133 steps=  447 RMS= 0.84016E-03 Markov E=    -411.7416312     t=   656889.7
Qu     161736 E=     -407.0166737512 steps=  606 RMS= 0.85477E-03 Markov E=    -411.7416312     t=   656891.7
Qu     161737 E=     -411.7416349138 steps=  497 RMS= 0.96005E-03 Markov E=    -411.7416312     t=   656893.2
Qu     161738 E=     -401.1458738052 steps=  766 RMS= 0.99947E-03 Markov E=    -411.7416349     t=   656895.9
Qu     161739 E=     -407.3661655448 steps=  929 RMS= 0.99447E-03 Markov E=    -411.7416349     t=   656899.2
Qu     161740 E=     -411.7415177670 steps=  371 RMS= 0.92454E-03 Markov E=    -411.7416349     t=   656900.2
Qu     161741 E=     -407.0166929685 steps=  463 RMS= 0.98432E-03 Markov E=    -411.7415178     t=   656901.5
WARNING - Quench  161742  did not converge
Qu     161742 E=   919929.4949236761 steps=10000 RMS= 0.56641     Markov E=    -411.7415178     t=   656945.1
Qu     161743 E=     -401.6734317617 steps=  594 RMS= 0.99258E-03 Markov E=    -411.7415178     t=   656947.0
Qu     161744 E=     -404.9434528252 steps=  813 RMS= 0.81432E-03 Markov E=    -411.7415178     t=   656949.7
Qu     161745 E=     -389.7541659572 steps=  525 RMS= 0.78339E-03 Markov E=    -411.7415178     t=   656951.3
Qu     161746 E=     -381.1391862632 steps=  715 RMS= 0.91391E-03 Markov E=    -411.7415178     t=   656953.7
Qu     161747 E=     -411.7416535382 steps=  470 RMS= 0.76561E-03 Markov E=    -411.7415178     t=   656955.1
Qu     161748 E=     -392.9533106465 steps=  613 RMS= 0.90118E-03 Markov E=    -411.7416535     t=   656957.1
Qu     161749 E=     2787.8139695312 steps=  660 RMS= 0.84472E-03 Markov E=    -411.7416535     t=   656959.3
Qu     161750 E=     -407.0166992672 steps=  448 RMS= 0.86193E-03 Markov E=    -411.7416535     t=   656960.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     161751 E=     -388.1144666266 steps=  587 RMS= 0.78460E-03 Markov E=    -411.7416535     t=   656962.4
Qu     161752 E=     -411.5589420648 steps=  722 RMS= 0.74080E-03 Markov E=    -411.7416535     t=   656964.9
Qu     161753 E=     -411.7416333926 steps=  549 RMS= 0.90837E-03 Markov E=    -411.5589421     t=   656966.6
Qu     161754 E=     -394.6434742780 steps=  469 RMS= 0.98485E-03 Markov E=    -411.7416334     t=   656968.0
Qu     161755 E=     -407.0166921672 steps=  459 RMS= 0.91376E-03 Markov E=    -411.7416334     t=   656969.4
Qu     161756 E=     -404.3163677637 steps=  482 RMS= 0.95698E-03 Markov E=    -411.7416334     t=   656970.8
WARNING - Quench  161757  did not converge
Qu     161757 E=   966964.7346018729 steps=10000 RMS= 0.83105     Markov E=    -411.7416334     t=   657016.0
Qu     161758 E=     -407.3525452801 steps=  461 RMS= 0.88365E-03 Markov E=    -411.7416334     t=   657017.3
Qu     161759 E=     -405.3362804619 steps=  364 RMS= 0.95171E-03 Markov E=    -411.7416334     t=   657018.3
Qu     161760 E=     -375.3884503958 steps=  611 RMS= 0.83511E-03 Markov E=    -411.7416334     t=   657020.2
Qu     161761 E=     1584.2556271836 steps=  823 RMS= 0.86046E-03 Markov E=    -411.7416334     t=   657023.1
Qu     161762 E=     -381.8939475622 steps=  651 RMS= 0.82306E-03 Markov E=    -411.7416334     t=   657025.3
Qu     161763 E=     -407.0166969520 steps=  417 RMS= 0.73175E-03 Markov E=    -411.7416334     t=   657026.5
Qu     161764 E=     -407.0166847515 steps=  435 RMS= 0.83013E-03 Markov E=    -411.7416334     t=   657027.7
Qu     161765 E=     -390.7648770220 steps=  577 RMS= 0.95965E-03 Markov E=    -411.7416334     t=   657029.6
Qu     161766 E=     -411.7416480810 steps=  883 RMS= 0.87198E-03 Markov E=    -411.7416334     t=   657032.8
Qu     161767 E=     -407.0166833206 steps=  468 RMS= 0.95559E-03 Markov E=    -411.7416481     t=   657034.2
Qu     161768 E=     -410.3506382554 steps=  409 RMS= 0.78630E-03 Markov E=    -411.7416481     t=   657035.3
Qu     161769 E=     -407.6466729172 steps=  605 RMS= 0.99407E-03 Markov E=    -410.3506383     t=   657037.3
Qu     161770 E=     -407.6388692507 steps=  367 RMS= 0.99043E-03 Markov E=    -407.6466729     t=   657038.3
Qu     161771 E=     -407.6388915253 steps=  582 RMS= 0.85175E-03 Markov E=    -407.6388693     t=   657040.2
Qu     161772 E=     -400.1981827807 steps=  904 RMS= 0.64341E-03 Markov E=    -407.6388915     t=   657043.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161773  did not converge
Qu     161773 E=  1644844.6748960450 steps= 9177 RMS= 0.13967E-01 Markov E=    -407.6388915     t=   657085.4
Qu     161774 E=     -407.6388210542 steps=  274 RMS= 0.88192E-03 Markov E=    -407.6388915     t=   657086.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161775  did not converge
Qu     161775 E=   418577.0457808174 steps= 6510 RMS= 0.78203E-02 Markov E=    -407.6388211     t=   657115.5
Qu     161776 E=     -407.6388576898 steps=  432 RMS= 0.74986E-03 Markov E=    -407.6388211     t=   657116.7
Qu     161777 E=     -407.6613689801 steps=  694 RMS= 0.82503E-03 Markov E=    -407.6388577     t=   657119.1
Qu     161778 E=     -402.9209454296 steps=  450 RMS= 0.95168E-03 Markov E=    -407.6613690     t=   657120.4
Qu     161779 E=     -391.5850733592 steps=  771 RMS= 0.95450E-03 Markov E=    -407.6613690     t=   657123.1
Qu     161780 E=     -394.5487332553 steps=  547 RMS= 0.93540E-03 Markov E=    -407.6613690     t=   657124.8
Qu     161781 E=     -407.6597289680 steps=  431 RMS= 0.75340E-03 Markov E=    -407.6613690     t=   657126.0
Qu     161782 E=     -407.6597099560 steps=  399 RMS= 0.91579E-03 Markov E=    -407.6597290     t=   657127.2
Qu     161783 E=     -407.6597135266 steps=  442 RMS= 0.92577E-03 Markov E=    -407.6597100     t=   657128.4
Qu     161784 E=     -407.6596909589 steps=  336 RMS= 0.97626E-03 Markov E=    -407.6597135     t=   657129.3
Qu     161785 E=     -411.5193157522 steps=  579 RMS= 0.91291E-03 Markov E=    -407.6596910     t=   657131.2
Qu     161786 E=     -388.4553268755 steps=  614 RMS= 0.72364E-03 Markov E=    -411.5193158     t=   657133.2
Qu     161787 E=     -407.6765758411 steps=  468 RMS= 0.95343E-03 Markov E=    -411.5193158     t=   657134.6
Qu     161788 E=     -407.6597202980 steps=  484 RMS= 0.92269E-03 Markov E=    -411.5193158     t=   657136.0
Qu     161789 E=     -399.9118381125 steps=  421 RMS= 0.85439E-03 Markov E=    -411.5193158     t=   657137.2
Qu     161790 E=     -411.3641877009 steps=  480 RMS= 0.92995E-03 Markov E=    -411.5193158     t=   657138.6
Qu     161791 E=     -411.5193105997 steps=  358 RMS= 0.99434E-03 Markov E=    -411.3641877     t=   657139.5
Qu     161792 E=     -407.6597186274 steps=  570 RMS= 0.92014E-03 Markov E=    -411.5193106     t=   657141.3
Qu     161793 E=     -407.6620079635 steps=  464 RMS= 0.96031E-03 Markov E=    -411.5193106     t=   657142.7
Qu     161794 E=     -389.1206708501 steps=  401 RMS= 0.92234E-03 Markov E=    -411.5193106     t=   657143.8
Qu     161795 E=     -407.6764336021 steps=  490 RMS= 0.99209E-03 Markov E=    -411.5193106     t=   657145.2
Qu     161796 E=     -388.1937348464 steps=  790 RMS= 0.78194E-03 Markov E=    -411.5193106     t=   657148.0
Qu     161797 E=     -394.2091066145 steps=  891 RMS= 0.98960E-03 Markov E=    -411.5193106     t=   657151.1
Qu     161798 E=     -411.5193009868 steps=  365 RMS= 0.96689E-03 Markov E=    -411.5193106     t=   657152.0
Qu     161799 E=     3294.4693251174 steps=  729 RMS= 0.81922E-03 Markov E=    -411.5193010     t=   657154.6
Qu     161800 E=     -411.5193147349 steps=  404 RMS= 0.99520E-03 Markov E=    -411.5193010     t=   657155.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161801 E=     -392.0217582517 steps=  684 RMS= 0.96662E-03 Markov E=    -411.5193147     t=   657158.1
Qu     161802 E=     -407.6597068082 steps=  407 RMS= 0.94608E-03 Markov E=    -411.5193147     t=   657159.2
Qu     161803 E=     -392.0315300417 steps=  753 RMS= 0.76050E-03 Markov E=    -411.5193147     t=   657161.7
Qu     161804 E=     -385.6967292165 steps=  887 RMS= 0.98390E-03 Markov E=    -411.5193147     t=   657164.9
Qu     161805 E=     -407.6736360354 steps=  555 RMS= 0.85793E-03 Markov E=    -411.5193147     t=   657166.7
Qu     161806 E=     -407.6597002499 steps=  481 RMS= 0.99565E-03 Markov E=    -411.5193147     t=   657168.2
Qu     161807 E=     -407.6597035884 steps=  497 RMS= 0.90514E-03 Markov E=    -411.5193147     t=   657169.7
Qu     161808 E=     -409.9638752173 steps=  415 RMS= 0.96458E-03 Markov E=    -411.5193147     t=   657170.8
Qu     161809 E=     -401.9735706925 steps=  640 RMS= 0.91362E-03 Markov E=    -409.9638752     t=   657172.9
Qu     161810 E=     -409.9638936761 steps=  488 RMS= 0.99015E-03 Markov E=    -409.9638752     t=   657174.4
Qu     161811 E=     -405.8363997002 steps=  414 RMS= 0.92912E-03 Markov E=    -409.9638937     t=   657175.6
Qu     161812 E=     -409.9638608326 steps=  332 RMS= 0.98522E-03 Markov E=    -409.9638937     t=   657176.4
Qu     161813 E=     -401.9822129691 steps=  677 RMS= 0.70028E-03 Markov E=    -409.9638608     t=   657178.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161814  did not converge
Qu     161814 E=   407363.9445567639 steps= 5183 RMS= 0.63955E-02 Markov E=    -409.9638608     t=   657201.9
Qu     161815 E=     -404.6072821795 steps=  896 RMS= 0.93756E-03 Markov E=    -409.9638608     t=   657205.2
Qu     161816 E=     -386.8335955776 steps=  766 RMS= 0.65906E-03 Markov E=    -404.6072822     t=   657207.7
Qu     161817 E=     -404.6073886887 steps=  494 RMS= 0.93360E-03 Markov E=    -404.6072822     t=   657209.2
Qu     161818 E=     -406.4588706490 steps=  454 RMS= 0.89028E-03 Markov E=    -404.6073887     t=   657210.5
Qu     161819 E=   161537.1402713448 steps= 4159 RMS= 0.78310E-03 Markov E=    -406.4588706     t=   657228.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161820  did not converge
Qu     161820 E=   407360.6671161265 steps= 4779 RMS= 0.41218E-02 Markov E=    -406.4588706     t=   657250.4
Qu     161821 E=     -393.8114372112 steps=  746 RMS= 0.93393E-03 Markov E=    -406.4588706     t=   657253.0
Qu     161822 E=     -402.8537913646 steps=  683 RMS= 0.81218E-03 Markov E=    -406.4588706     t=   657255.3
Qu     161823 E=     -406.8906949591 steps=  363 RMS= 0.99254E-03 Markov E=    -402.8537914     t=   657256.2
Qu     161824 E=     -392.1323541305 steps=  580 RMS= 0.92472E-03 Markov E=    -406.8906950     t=   657258.1
Qu     161825 E=     -406.8907174588 steps=  558 RMS= 0.86188E-03 Markov E=    -406.8906950     t=   657259.9
Qu     161826 E=     -402.1449399111 steps=  865 RMS= 0.64501E-03 Markov E=    -406.8907175     t=   657262.9
Qu     161827 E=     -401.7596838209 steps=  727 RMS= 0.92113E-03 Markov E=    -406.8907175     t=   657265.4
Qu     161828 E=     -406.8906874400 steps=  590 RMS= 0.85295E-03 Markov E=    -406.8907175     t=   657267.3
Qu     161829 E=     -389.1713654012 steps=  765 RMS= 0.99173E-03 Markov E=    -406.8906874     t=   657270.0
Qu     161830 E=     -391.2254158437 steps=  898 RMS= 0.95780E-03 Markov E=    -406.8906874     t=   657273.2
Qu     161831 E=     -406.8906644056 steps=  332 RMS= 0.80429E-03 Markov E=    -406.8906874     t=   657274.1
Qu     161832 E=     -406.8906805917 steps=  339 RMS= 0.95260E-03 Markov E=    -406.8906644     t=   657275.0
Qu     161833 E=     -390.0449674174 steps=  661 RMS= 0.90212E-03 Markov E=    -406.8906806     t=   657277.2
Qu     161834 E=     -401.6541445490 steps=  517 RMS= 0.90922E-03 Markov E=    -406.8906806     t=   657278.8
Qu     161835 E=     -396.1599800123 steps=  726 RMS= 0.74344E-03 Markov E=    -406.8906806     t=   657281.2
Qu     161836 E=     -410.6742848343 steps=  353 RMS= 0.91478E-03 Markov E=    -406.8906806     t=   657282.2
Qu     161837 E=     -406.8907110750 steps=  391 RMS= 0.73586E-03 Markov E=    -410.6742848     t=   657283.2
Qu     161838 E=     -398.3751480162 steps=  722 RMS= 0.82662E-03 Markov E=    -410.6742848     t=   657285.6
Qu     161839 E=     -400.7303335739 steps=  687 RMS= 0.79004E-03 Markov E=    -410.6742848     t=   657288.0
Qu     161840 E=     -398.4904438931 steps=  584 RMS= 0.83294E-03 Markov E=    -410.6742848     t=   657289.9
Qu     161841 E=     -398.4780734873 steps=  410 RMS= 0.92814E-03 Markov E=    -410.6742848     t=   657291.0
Qu     161842 E=     -410.6742573220 steps=  277 RMS= 0.99623E-03 Markov E=    -410.6742848     t=   657291.7
Qu     161843 E=     -392.9669902508 steps=  970 RMS= 0.76237E-03 Markov E=    -410.6742573     t=   657295.2
Qu     161844 E=     -393.8593208733 steps=  596 RMS= 0.94739E-03 Markov E=    -410.6742573     t=   657297.2
Qu     161845 E=     -410.6743191949 steps=  724 RMS= 0.87867E-03 Markov E=    -410.6742573     t=   657299.7
Qu     161846 E=     -410.6743021198 steps=  468 RMS= 0.97429E-03 Markov E=    -410.6743192     t=   657301.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161847  did not converge
Qu     161847 E=   407360.6671889129 steps= 7319 RMS= 0.10494E-01 Markov E=    -410.6743021     t=   657334.2
Qu     161848 E=     -393.9253096596 steps=  933 RMS= 0.77044E-03 Markov E=    -410.6743021     t=   657337.6
Qu     161849 E=     -406.8906986627 steps=  374 RMS= 0.87059E-03 Markov E=    -410.6743021     t=   657338.6
Qu     161850 E=     -406.8907132226 steps=  710 RMS= 0.83283E-03 Markov E=    -410.6743021     t=   657341.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     161851 E=     -410.6743110888 steps=  339 RMS= 0.76407E-03 Markov E=    -410.6743021     t=   657341.9
Qu     161852 E=     -410.6742363490 steps=  328 RMS= 0.99264E-03 Markov E=    -410.6743111     t=   657342.7
Qu     161853 E=     -410.6742994833 steps=  387 RMS= 0.67498E-03 Markov E=    -410.6742363     t=   657343.8
Qu     161854 E=     -406.4589354619 steps=  612 RMS= 0.86477E-03 Markov E=    -410.6742995     t=   657345.8
Qu     161855 E=     -406.4589014525 steps=  445 RMS= 0.88214E-03 Markov E=    -410.6742995     t=   657347.1
Qu     161856 E=     -398.5417122296 steps=  728 RMS= 0.78921E-03 Markov E=    -410.6742995     t=   657349.6
Qu     161857 E=   147670.4161378926 steps= 4387 RMS= 0.74233E-03 Markov E=    -410.6742995     t=   657368.8
Qu     161858 E=     -406.8907166596 steps=  374 RMS= 0.69169E-03 Markov E=    -410.6742995     t=   657369.9
Qu     161859 E=     -406.4589157736 steps=  516 RMS= 0.81436E-03 Markov E=    -410.6742995     t=   657371.4
Qu     161860 E=     -397.2316077129 steps=  455 RMS= 0.92276E-03 Markov E=    -410.6742995     t=   657372.8
Qu     161861 E=     -401.1848407239 steps=  719 RMS= 0.65518E-03 Markov E=    -410.6742995     t=   657375.2
Qu     161862 E=     -408.7100447414 steps=  425 RMS= 0.98555E-03 Markov E=    -410.6742995     t=   657376.4
Qu     161863 E=     -406.8907061852 steps=  704 RMS= 0.96635E-03 Markov E=    -410.6742995     t=   657378.8
Qu     161864 E=     -404.0925666156 steps=  510 RMS= 0.93949E-03 Markov E=    -410.6742995     t=   657380.3
Qu     161865 E=     -403.4558253986 steps=  500 RMS= 0.56506E-03 Markov E=    -410.6742995     t=   657381.9
Qu     161866 E=     -410.6743131793 steps=  380 RMS= 0.88905E-03 Markov E=    -410.6742995     t=   657382.9
Qu     161867 E=     -410.6743029062 steps=  359 RMS= 0.92228E-03 Markov E=    -410.6743132     t=   657383.8
Qu     161868 E=     -401.2414004930 steps=  492 RMS= 0.95673E-03 Markov E=    -410.6743029     t=   657385.3
Qu     161869 E=     -410.6743029804 steps=  339 RMS= 0.98560E-03 Markov E=    -410.6743029     t=   657386.1
Qu     161870 E=     -383.7853947869 steps=  723 RMS= 0.81573E-03 Markov E=    -410.6743030     t=   657388.5
Qu     161871 E=     -397.9477817458 steps=  511 RMS= 0.91411E-03 Markov E=    -410.6743030     t=   657390.1
Qu     161872 E=     -388.8096759982 steps=  556 RMS= 0.92408E-03 Markov E=    -410.6743030     t=   657391.7
Qu     161873 E=     -406.8906940112 steps=  675 RMS= 0.94268E-03 Markov E=    -410.6743030     t=   657394.0
Qu     161874 E=     -403.1869609022 steps=  787 RMS= 0.69983E-03 Markov E=    -410.6743030     t=   657396.8
Qu     161875 E=     -406.8907013123 steps=  410 RMS= 0.93379E-03 Markov E=    -410.6743030     t=   657397.9
Qu     161876 E=     -410.6743105595 steps=  413 RMS= 0.92566E-03 Markov E=    -410.6743030     t=   657399.1
Qu     161877 E=     -410.6743058036 steps=  297 RMS= 0.96034E-03 Markov E=    -410.6743106     t=   657399.8
Qu     161878 E=     -410.0450796854 steps=  400 RMS= 0.92177E-03 Markov E=    -410.6743058     t=   657400.9
Qu     161879 E=     -406.8906927584 steps=  368 RMS= 0.96042E-03 Markov E=    -410.6743058     t=   657401.9
Qu     161880 E=     -389.4899783440 steps=  759 RMS= 0.98687E-03 Markov E=    -410.6743058     t=   657404.5
Qu     161881 E=     -410.0272391695 steps=  472 RMS= 0.90877E-03 Markov E=    -410.6743058     t=   657405.9
Qu     161882 E=     -398.8283066561 steps=  340 RMS= 0.88953E-03 Markov E=    -410.0272392     t=   657406.8
Qu     161883 E=     -401.2411772472 steps=  414 RMS= 0.97618E-03 Markov E=    -410.0272392     t=   657407.9
Qu     161884 E=     -394.1929044260 steps=  581 RMS= 0.82927E-03 Markov E=    -410.0272392     t=   657409.8
Qu     161885 E=     -406.1169232123 steps=  721 RMS= 0.79291E-03 Markov E=    -410.0272392     t=   657412.3
Qu     161886 E=     -391.4362959065 steps=  644 RMS= 0.97534E-03 Markov E=    -410.0272392     t=   657414.4
Qu     161887 E=     -409.6975049236 steps=  743 RMS= 0.99865E-03 Markov E=    -410.0272392     t=   657417.0
Qu     161888 E=     -396.6716814250 steps=  738 RMS= 0.95902E-03 Markov E=    -410.0272392     t=   657419.5
Qu     161889 E=     -406.1432587849 steps=  863 RMS= 0.94101E-03 Markov E=    -410.0272392     t=   657422.6
Qu     161890 E=     -406.1169350730 steps=  542 RMS= 0.91810E-03 Markov E=    -410.0272392     t=   657424.3
Qu     161891 E=     -406.1169153200 steps=  341 RMS= 0.91727E-03 Markov E=    -410.0272392     t=   657425.2
Qu     161892 E=     -396.9545830802 steps=  406 RMS= 0.95731E-03 Markov E=    -410.0272392     t=   657426.3
Qu     161893 E=     -398.5199538717 steps=  953 RMS= 0.81425E-03 Markov E=    -410.0272392     t=   657429.8
Qu     161894 E=     -399.5197742942 steps=  453 RMS= 0.99207E-03 Markov E=    -410.0272392     t=   657431.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161895  did not converge
Qu     161895 E=   557889.7430359069 steps= 5141 RMS= 0.98855E-02 Markov E=    -410.0272392     t=   657454.3
Qu     161896 E=     -402.2901780419 steps=  446 RMS= 0.95448E-03 Markov E=    -410.0272392     t=   657455.6
Qu     161897 E=     -401.2411870023 steps=  503 RMS= 0.95400E-03 Markov E=    -410.0272392     t=   657457.1
Qu     161898 E=     -393.8834133119 steps=  519 RMS= 0.85189E-03 Markov E=    -410.0272392     t=   657458.7
Qu     161899 E=     -395.8478533136 steps=  503 RMS= 0.97834E-03 Markov E=    -410.0272392     t=   657460.2
Qu     161900 E=     -410.0272243599 steps=  373 RMS= 0.85801E-03 Markov E=    -410.0272392     t=   657461.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     161901 E=     -406.1170324988 steps=  806 RMS= 0.88956E-03 Markov E=    -410.0272244     t=   657464.1
Qu     161902 E=     -407.1857955381 steps=  443 RMS= 0.84946E-03 Markov E=    -406.1170325     t=   657465.4
Qu     161903 E=     -399.3363408873 steps=  588 RMS= 0.86092E-03 Markov E=    -407.1857955     t=   657467.3
Qu     161904 E=     -407.1857785028 steps=  748 RMS= 0.94389E-03 Markov E=    -407.1857955     t=   657469.9
Qu     161905 E=     -398.4930608098 steps=  758 RMS= 0.99760E-03 Markov E=    -407.1857785     t=   657472.4
Qu     161906 E=     -401.9718047218 steps=  407 RMS= 0.92389E-03 Markov E=    -407.1857785     t=   657473.6
Qu     161907 E=     -397.3775818660 steps=  399 RMS= 0.93668E-03 Markov E=    -407.1857785     t=   657474.7
Qu     161908 E=     -407.1857911627 steps=  678 RMS= 0.89878E-03 Markov E=    -407.1857785     t=   657476.9
Qu     161909 E=     2083.9914897015 steps=  587 RMS= 0.97712E-03 Markov E=    -407.1857912     t=   657478.8
Qu     161910 E=     -393.7294482010 steps=  819 RMS= 0.86582E-03 Markov E=    -407.1857912     t=   657481.7
Qu     161911 E=     -407.1857828854 steps=  476 RMS= 0.75174E-03 Markov E=    -407.1857912     t=   657483.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161912  did not converge
Qu     161912 E=   407366.8027296262 steps= 7885 RMS= 0.14010E-01 Markov E=    -407.1857829     t=   657519.2
Qu     161913 E=     -399.1410583958 steps=  397 RMS= 0.81185E-03 Markov E=    -407.1857829     t=   657520.4
Qu     161914 E=     -405.9645837511 steps=  517 RMS= 0.88654E-03 Markov E=    -407.1857829     t=   657522.0
Qu     161915 E=     -398.1603326813 steps=  606 RMS= 0.80057E-03 Markov E=    -407.1857829     t=   657523.9
Qu     161916 E=     -391.5069103156 steps=  471 RMS= 0.66200E-03 Markov E=    -407.1857829     t=   657525.3
Qu     161917 E=     -399.3139399244 steps=  438 RMS= 0.95397E-03 Markov E=    -407.1857829     t=   657526.6
Qu     161918 E=     -390.6792831202 steps=  435 RMS= 0.97628E-03 Markov E=    -407.1857829     t=   657527.8
Qu     161919 E=     -398.1603188192 steps=  646 RMS= 0.84550E-03 Markov E=    -407.1857829     t=   657529.9
Qu     161920 E=     -396.2025132290 steps=  390 RMS= 0.94722E-03 Markov E=    -407.1857829     t=   657531.0
Qu     161921 E=     -394.9291118997 steps=  612 RMS= 0.94137E-03 Markov E=    -407.1857829     t=   657533.0
Qu     161922 E=     -388.7293965297 steps=  856 RMS= 0.76889E-03 Markov E=    -407.1857829     t=   657536.0
Qu     161923 E=     -388.9256326121 steps=  541 RMS= 0.94419E-03 Markov E=    -407.1857829     t=   657537.7
Qu     161924 E=     -398.4466412369 steps=  668 RMS= 0.82849E-03 Markov E=    -407.1857829     t=   657539.9
Qu     161925 E=     -381.7287898502 steps=  802 RMS= 0.76207E-03 Markov E=    -407.1857829     t=   657542.8
Qu     161926 E=     -398.1602780324 steps=  693 RMS= 0.91468E-03 Markov E=    -407.1857829     t=   657545.1
Qu     161927 E=     -385.7813789813 steps=  665 RMS= 0.83768E-03 Markov E=    -407.1857829     t=   657547.3
Qu     161928 E=     -402.4028219885 steps=  832 RMS= 0.85524E-03 Markov E=    -407.1857829     t=   657550.3
Qu     161929 E=     -393.9635845765 steps=  742 RMS= 0.96265E-03 Markov E=    -407.1857829     t=   657552.7
Qu     161930 E=     -402.0880341379 steps=  410 RMS= 0.89298E-03 Markov E=    -407.1857829     t=   657553.9
Qu     161931 E=     -402.4027918781 steps=  434 RMS= 0.93797E-03 Markov E=    -407.1857829     t=   657555.1
Qu     161932 E=     -398.1603865421 steps=  741 RMS= 0.60545E-03 Markov E=    -407.1857829     t=   657557.6
Qu     161933 E=     -407.1857960215 steps=  445 RMS= 0.69112E-03 Markov E=    -407.1857829     t=   657558.9
Qu     161934 E=     -398.1603759134 steps=  615 RMS= 0.99359E-03 Markov E=    -407.1857960     t=   657560.9
Qu     161935 E=     -398.1603910692 steps=  613 RMS= 0.66680E-03 Markov E=    -407.1857960     t=   657562.9
Qu     161936 E=     -395.8093684353 steps=  709 RMS= 0.82840E-03 Markov E=    -407.1857960     t=   657565.3
Qu     161937 E=     -395.1056454921 steps=  613 RMS= 0.96821E-03 Markov E=    -407.1857960     t=   657567.3
Qu     161938 E=     -405.8915722506 steps=  445 RMS= 0.96479E-03 Markov E=    -407.1857960     t=   657568.6
Qu     161939 E=     -394.9474543922 steps=  756 RMS= 0.97325E-03 Markov E=    -405.8915723     t=   657571.2
Qu     161940 E=     -383.3457630851 steps=  487 RMS= 0.93055E-03 Markov E=    -405.8915723     t=   657572.6
Qu     161941 E=     -385.6879155542 steps=  754 RMS= 0.85459E-03 Markov E=    -405.8915723     t=   657575.3
Qu     161942 E=     -391.0663963643 steps=  559 RMS= 0.87225E-03 Markov E=    -405.8915723     t=   657577.1
Qu     161943 E=     -399.8463633148 steps=  525 RMS= 0.70622E-03 Markov E=    -405.8915723     t=   657578.7
Qu     161944 E=     -402.4028106030 steps=  437 RMS= 0.85697E-03 Markov E=    -405.8915723     t=   657579.9
Qu     161945 E=     -405.8915225447 steps=  398 RMS= 0.95085E-03 Markov E=    -405.8915723     t=   657581.0
Qu     161946 E=     -399.8463376296 steps=  447 RMS= 0.95245E-03 Markov E=    -405.8915225     t=   657582.3
Qu     161947 E=     -399.6717811429 steps=  614 RMS= 0.81490E-03 Markov E=    -405.8915225     t=   657584.3
Qu     161948 E=     -399.8463402641 steps=  448 RMS= 0.95430E-03 Markov E=    -405.8915225     t=   657585.6
Qu     161949 E=     -402.3399558955 steps=  426 RMS= 0.93575E-03 Markov E=    -405.8915225     t=   657586.8
Qu     161950 E=     -400.6412890621 steps=  411 RMS= 0.86434E-03 Markov E=    -405.8915225     t=   657587.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     161951 E=     -402.4027837974 steps=  496 RMS= 0.83057E-03 Markov E=    -405.8915225     t=   657589.5
Qu     161952 E=     -402.3399504038 steps=  503 RMS= 0.80147E-03 Markov E=    -402.4027838     t=   657591.0
Qu     161953 E=     -403.1513423668 steps=  603 RMS= 0.90609E-03 Markov E=    -402.3399504     t=   657593.0
Qu     161954 E=     -398.5417548373 steps=  647 RMS= 0.75810E-03 Markov E=    -403.1513424     t=   657595.1
Qu     161955 E=     -396.0566003058 steps=  707 RMS= 0.92888E-03 Markov E=    -403.1513424     t=   657597.5
Qu     161956 E=     -402.8100516053 steps=  488 RMS= 0.99781E-03 Markov E=    -403.1513424     t=   657598.9
Qu     161957 E=     -403.1357572493 steps=  355 RMS= 0.90381E-03 Markov E=    -403.1513424     t=   657599.9
Qu     161958 E=     -391.2748910778 steps=  522 RMS= 0.96695E-03 Markov E=    -403.1357572     t=   657601.5
Qu     161959 E=     -400.4319998148 steps=  603 RMS= 0.83639E-03 Markov E=    -403.1357572     t=   657603.5
Qu     161960 E=     -387.2600528420 steps=  517 RMS= 0.98780E-03 Markov E=    -403.1357572     t=   657605.0
Qu     161961 E=     -402.8100474223 steps=  332 RMS= 0.90371E-03 Markov E=    -403.1357572     t=   657605.9
Qu     161962 E=     -396.0550926924 steps=  726 RMS= 0.98257E-03 Markov E=    -402.8100474     t=   657608.3
Qu     161963 E=     -395.1411067328 steps=  360 RMS= 0.95946E-03 Markov E=    -402.8100474     t=   657609.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161964  did not converge
Qu     161964 E=     -324.8062534659 steps=  994 RMS= 0.25809E-01 Markov E=    -402.8100474     t=   657613.0
WARNING - Quench  161965  did not converge
Qu     161965 E=  1014863.4782433240 steps=10000 RMS= 0.10725     Markov E=    -402.8100474     t=   657657.3
Qu     161966 E=     -403.1357675455 steps=  380 RMS= 0.95931E-03 Markov E=    -402.8100474     t=   657658.3
Qu     161967 E=     -392.1613086775 steps=  446 RMS= 0.83975E-03 Markov E=    -403.1357675     t=   657659.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  161968  did not converge
Qu     161968 E=   564361.9869855879 steps= 6069 RMS= 0.59808E-02 Markov E=    -403.1357675     t=   657687.5
Qu     161969 E=     -406.6715726573 steps=  512 RMS= 0.93902E-03 Markov E=    -403.1357675     t=   657689.1
Qu     161970 E=     -406.6715600437 steps=  458 RMS= 0.99501E-03 Markov E=    -406.6715727     t=   657690.4
Qu     161971 E=     -376.4983361016 steps=  837 RMS= 0.99708E-03 Markov E=    -406.6715600     t=   657693.4
Qu     161972 E=     -400.3167851474 steps=  361 RMS= 0.84352E-03 Markov E=    -406.6715600     t=   657694.3
Qu     161973 E=     -400.3168320752 steps=  573 RMS= 0.82318E-03 Markov E=    -406.6715600     t=   657696.1
Qu     161974 E=     -406.6715745882 steps=  292 RMS= 0.77876E-03 Markov E=    -406.6715600     t=   657696.8
Qu     161975 E=     -406.6715556179 steps=  352 RMS= 0.91489E-03 Markov E=    -406.6715746     t=   657697.8
Qu     161976 E=     -406.6715799912 steps=  683 RMS= 0.98964E-03 Markov E=    -406.6715556     t=   657700.1
Qu     161977 E=     -402.2188969009 steps=  434 RMS= 0.98051E-03 Markov E=    -406.6715800     t=   657701.3
Qu     161978 E=     -402.4390534011 steps=  396 RMS= 0.93936E-03 Markov E=    -406.6715800     t=   657702.4
Qu     161979 E=     -406.6715840110 steps=  385 RMS= 0.81925E-03 Markov E=    -406.6715800     t=   657703.5
Qu     161980 E=     -408.2569179943 steps=  862 RMS= 0.91190E-03 Markov E=    -406.6715840     t=   657706.6
Qu     161981 E=     -399.8380960831 steps=  515 RMS= 0.89500E-03 Markov E=    -408.2569180     t=   657708.2
Qu     161982 E=     -408.2567179911 steps=  339 RMS= 0.97182E-03 Markov E=    -408.2569180     t=   657709.0
Qu     161983 E=     -399.8380551636 steps=  466 RMS= 0.99606E-03 Markov E=    -408.2567180     t=   657710.4
Qu     161984 E=     -403.6352341557 steps=  428 RMS= 0.95052E-03 Markov E=    -408.2567180     t=   657711.6
Qu     161985 E=     2104.5610907751 steps=  819 RMS= 0.63884E-03 Markov E=    -408.2567180     t=   657714.5
Qu     161986 E=     -400.0583273212 steps=  522 RMS= 0.71455E-03 Markov E=    -408.2567180     t=   657716.1
Qu     161987 E=     -400.3167749306 steps=  749 RMS= 0.89773E-03 Markov E=    -408.2567180     t=   657718.8
Qu     161988 E=     -409.5329763941 steps=  953 RMS= 0.89654E-03 Markov E=    -408.2567180     t=   657722.3
Qu     161989 E=     -395.2767420566 steps=  673 RMS= 0.95760E-03 Markov E=    -409.5329764     t=   657724.5
Qu     161990 E=     -403.6352290801 steps=  536 RMS= 0.93315E-03 Markov E=    -409.5329764     t=   657726.1
Qu     161991 E=     -403.3197262355 steps=  414 RMS= 0.91710E-03 Markov E=    -409.5329764     t=   657727.3
Qu     161992 E=     -395.5652650724 steps=  776 RMS= 0.85375E-03 Markov E=    -409.5329764     t=   657730.0
Qu     161993 E=     -400.0584164640 steps=  723 RMS= 0.95562E-03 Markov E=    -409.5329764     t=   657732.4
Qu     161994 E=     -402.2299786619 steps=  637 RMS= 0.96352E-03 Markov E=    -409.5329764     t=   657734.5
Qu     161995 E=     -385.2271662139 steps=  581 RMS= 0.90746E-03 Markov E=    -409.5329764     t=   657736.4
Qu     161996 E=     -399.8380867852 steps=  472 RMS= 0.98366E-03 Markov E=    -409.5329764     t=   657737.8
Qu     161997 E=     -403.6352149650 steps=  334 RMS= 0.83872E-03 Markov E=    -409.5329764     t=   657738.6
Qu     161998 E=     -403.6352348013 steps=  475 RMS= 0.92605E-03 Markov E=    -409.5329764     t=   657740.0
Qu     161999 E=     -403.6352132725 steps=  362 RMS= 0.88981E-03 Markov E=    -409.5329764     t=   657741.0
Qu     162000 E=     -400.2405669139 steps=  398 RMS= 0.93898E-03 Markov E=    -409.5329764     t=   657742.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     162001 E=     -403.6352264665 steps=  380 RMS= 0.88329E-03 Markov E=    -409.5329764     t=   657743.1
Qu     162002 E=     -395.6260176260 steps=  627 RMS= 0.96161E-03 Markov E=    -409.5329764     t=   657745.2
Qu     162003 E=     -399.8555200155 steps=  737 RMS= 0.84124E-03 Markov E=    -409.5329764     t=   657747.7
Qu     162004 E=     -408.2567295343 steps=  381 RMS= 0.97288E-03 Markov E=    -409.5329764     t=   657748.8
Qu     162005 E=     -401.9374892499 steps=  397 RMS= 0.90684E-03 Markov E=    -409.5329764     t=   657749.8
Qu     162006 E=     -397.5592161571 steps=  467 RMS= 0.87749E-03 Markov E=    -409.5329764     t=   657751.2
Qu     162007 E=     -403.6352184718 steps=  361 RMS= 0.82682E-03 Markov E=    -409.5329764     t=   657752.2
Qu     162008 E=     -395.5653237907 steps=  611 RMS= 0.98406E-03 Markov E=    -409.5329764     t=   657754.5
Qu     162009 E=     -408.2567082843 steps=  315 RMS= 0.91893E-03 Markov E=    -409.5329764     t=   657755.3
Qu     162010 E=     -395.4355966669 steps=  639 RMS= 0.99552E-03 Markov E=    -409.5329764     t=   657757.7
Qu     162011 E=     -400.2405705133 steps=  327 RMS= 0.87984E-03 Markov E=    -409.5329764     t=   657758.6
Qu     162012 E=     -393.1110794237 steps=  614 RMS= 0.88139E-03 Markov E=    -409.5329764     t=   657760.9
Qu     162013 E=     -398.3294834256 steps=  621 RMS= 0.88638E-03 Markov E=    -409.5329764     t=   657763.3
Qu     162014 E=     -408.2567100962 steps=  377 RMS= 0.83372E-03 Markov E=    -409.5329764     t=   657764.4
Qu     162015 E=     -387.2877303281 steps=  739 RMS= 0.79327E-03 Markov E=    -408.2567101     t=   657767.4
Qu     162016 E=     -400.0583096879 steps=  483 RMS= 0.91652E-03 Markov E=    -408.2567101     t=   657769.0
Qu     162017 E=     -408.2567195302 steps=  455 RMS= 0.99336E-03 Markov E=    -408.2567101     t=   657770.5
Qu     162018 E=     -388.7115826097 steps=  490 RMS= 0.98184E-03 Markov E=    -408.2567195     t=   657772.2
Qu     162019 E=     -407.4633228402 steps=  399 RMS= 0.99295E-03 Markov E=    -408.2567195     t=   657773.4
Qu     162020 E=     -399.3384471193 steps=  400 RMS= 0.98159E-03 Markov E=    -408.2567195     t=   657774.6
Qu     162021 E=     -399.8380999480 steps=  585 RMS= 0.88538E-03 Markov E=    -408.2567195     t=   657776.7
Qu     162022 E=     -398.3294337170 steps=  349 RMS= 0.88935E-03 Markov E=    -408.2567195     t=   657777.7
Qu     162023 E=     -408.2567172663 steps=  343 RMS= 0.88630E-03 Markov E=    -408.2567195     t=   657778.7
Qu     162024 E=     -377.2476576216 steps=  750 RMS= 0.85566E-03 Markov E=    -408.2567173     t=   657781.7
Qu     162025 E=     -402.4285904324 steps=  414 RMS= 0.89752E-03 Markov E=    -408.2567173     t=   657783.0
Qu     162026 E=     -408.2567257723 steps=  323 RMS= 0.93489E-03 Markov E=    -408.2567173     t=   657783.9
Qu     162027 E=     -399.6402284455 steps=  454 RMS= 0.79729E-03 Markov E=    -408.2567258     t=   657785.3
Qu     162028 E=     -392.9312201769 steps=  678 RMS= 0.87348E-03 Markov E=    -408.2567258     t=   657788.0
Qu     162029 E=     -400.0915223775 steps=  725 RMS= 0.90224E-03 Markov E=    -408.2567258     t=   657790.9
Qu     162030 E=     -402.4286420249 steps=  480 RMS= 0.73796E-03 Markov E=    -408.2567258     t=   657792.5
Qu     162031 E=     -408.2567325036 steps=  468 RMS= 0.96540E-03 Markov E=    -408.2567258     t=   657794.1
Qu     162032 E=     -402.4168163738 steps=  404 RMS= 0.99377E-03 Markov E=    -408.2567325     t=   657795.3
Qu     162033 E=     -408.2567265075 steps=  568 RMS= 0.86433E-03 Markov E=    -408.2567325     t=   657797.4
Qu     162034 E=     -400.0583275824 steps=  528 RMS= 0.92541E-03 Markov E=    -408.2567265     t=   657799.3
Qu     162035 E=     -394.2837469469 steps=  679 RMS= 0.93278E-03 Markov E=    -408.2567265     t=   657802.1
Qu     162036 E=     -400.0583167091 steps=  588 RMS= 0.78374E-03 Markov E=    -408.2567265     t=   657804.2
Qu     162037 E=     -408.2567221131 steps=  371 RMS= 0.89815E-03 Markov E=    -408.2567265     t=   657805.3
Qu     162038 E=     -400.0581204192 steps=  447 RMS= 0.76312E-03 Markov E=    -408.2567221     t=   657806.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162039  did not converge
Qu     162039 E=   557869.3055708392 steps= 5064 RMS= 0.25554E-01 Markov E=    -408.2567221     t=   657834.6
Qu     162040 E=     -393.5045300843 steps=  476 RMS= 0.93587E-03 Markov E=    -408.2567221     t=   657836.2
Qu     162041 E=     -408.2566698955 steps=  376 RMS= 0.90635E-03 Markov E=    -408.2567221     t=   657837.3
Qu     162042 E=     -400.2406096942 steps=  598 RMS= 0.97803E-03 Markov E=    -408.2566699     t=   657839.6
Qu     162043 E=     -401.1622794496 steps=  568 RMS= 0.89079E-03 Markov E=    -408.2566699     t=   657841.7
Qu     162044 E=     -408.2567190588 steps=  424 RMS= 0.92253E-03 Markov E=    -408.2566699     t=   657843.1
Qu     162045 E=     -400.2406098745 steps=  499 RMS= 0.97540E-03 Markov E=    -408.2567191     t=   657844.8
Qu     162046 E=     -400.2406167609 steps=  511 RMS= 0.94614E-03 Markov E=    -408.2567191     t=   657846.6
Qu     162047 E=     -398.3294551375 steps=  401 RMS= 0.95109E-03 Markov E=    -408.2567191     t=   657847.8
Qu     162048 E=     -403.3197571159 steps=  497 RMS= 0.95420E-03 Markov E=    -408.2567191     t=   657849.5
Qu     162049 E=     -399.8380758727 steps=  491 RMS= 0.99093E-03 Markov E=    -408.2567191     t=   657851.2
Qu     162050 E=     -400.9613149438 steps=  482 RMS= 0.98982E-03 Markov E=    -408.2567191     t=   657852.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     162051 E=     -399.8381063885 steps=  651 RMS= 0.83249E-03 Markov E=    -408.2567191     t=   657855.3
Qu     162052 E=     -395.5653503036 steps=  549 RMS= 0.80841E-03 Markov E=    -408.2567191     t=   657857.3
Qu     162053 E=     -399.8380863725 steps=  541 RMS= 0.95572E-03 Markov E=    -408.2567191     t=   657859.2
Qu     162054 E=     -408.2566775721 steps=  319 RMS= 0.89447E-03 Markov E=    -408.2567191     t=   657860.0
Qu     162055 E=     -400.2406173395 steps=  491 RMS= 0.98775E-03 Markov E=    -408.2566776     t=   657861.7
Qu     162056 E=     -403.6352214618 steps=  414 RMS= 0.93417E-03 Markov E=    -408.2566776     t=   657863.0
Qu     162057 E=     -403.6351957421 steps=  351 RMS= 0.98210E-03 Markov E=    -403.6352215     t=   657864.0
Qu     162058 E=     -400.0582934386 steps=  418 RMS= 0.98292E-03 Markov E=    -403.6351957     t=   657865.3
Qu     162059 E=     -383.6216146422 steps=  758 RMS= 0.71192E-03 Markov E=    -403.6351957     t=   657868.3
Qu     162060 E=     -399.6169378735 steps=  485 RMS= 0.66605E-03 Markov E=    -403.6351957     t=   657870.0
Qu     162061 E=     -406.6715634923 steps=  751 RMS= 0.97515E-03 Markov E=    -403.6351957     t=   657873.0
Qu     162062 E=     -403.4265713717 steps=  406 RMS= 0.94081E-03 Markov E=    -406.6715635     t=   657874.3
Qu     162063 E=     -408.2567330130 steps=  382 RMS= 0.81219E-03 Markov E=    -406.6715635     t=   657875.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162064  did not converge
Qu     162064 E=   557865.5121245657 steps= 4844 RMS= 0.86950E-02 Markov E=    -408.2567330     t=   657901.8
Qu     162065 E=     -408.2567062212 steps=  446 RMS= 0.97713E-03 Markov E=    -408.2567330     t=   657903.3
Qu     162066 E=     -400.0582640432 steps=  467 RMS= 0.89761E-03 Markov E=    -408.2567062     t=   657904.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162067  did not converge
Qu     162067 E=   418578.6056663571 steps= 3719 RMS= 0.40527E-02 Markov E=    -408.2567062     t=   657924.7
Qu     162068 E=     -403.6352201755 steps=  361 RMS= 0.85261E-03 Markov E=    -408.2567062     t=   657925.7
Qu     162069 E=     -399.2384418403 steps=  668 RMS= 0.85125E-03 Markov E=    -408.2567062     t=   657928.3
Qu     162070 E=     -398.3294958483 steps=  522 RMS= 0.86532E-03 Markov E=    -408.2567062     t=   657930.1
Qu     162071 E=     -408.2566900178 steps=  359 RMS= 0.97006E-03 Markov E=    -408.2567062     t=   657931.1
Qu     162072 E=     -408.2567092615 steps=  359 RMS= 0.91452E-03 Markov E=    -408.2566900     t=   657932.1
Qu     162073 E=     -400.2406183978 steps=  713 RMS= 0.90706E-03 Markov E=    -408.2567093     t=   657935.0
Qu     162074 E=     -400.0582509218 steps=  588 RMS= 0.91272E-03 Markov E=    -408.2567093     t=   657937.2
Qu     162075 E=     -408.2567174611 steps=  326 RMS= 0.91022E-03 Markov E=    -408.2567093     t=   657938.1
Qu     162076 E=     -403.3197616229 steps=  471 RMS= 0.72967E-03 Markov E=    -408.2567175     t=   657939.6
Qu     162077 E=     -400.0583273620 steps=  500 RMS= 0.94887E-03 Markov E=    -408.2567175     t=   657941.3
Qu     162078 E=     -396.8988527600 steps=  576 RMS= 0.87362E-03 Markov E=    -408.2567175     t=   657943.4
Qu     162079 E=     -406.8004123815 steps=  478 RMS= 0.95668E-03 Markov E=    -408.2567175     t=   657945.0
Qu     162080 E=     -396.2094075790 steps=  391 RMS= 0.99430E-03 Markov E=    -408.2567175     t=   657946.2
Qu     162081 E=     -405.0286039220 steps=  471 RMS= 0.84755E-03 Markov E=    -408.2567175     t=   657947.8
Qu     162082 E=     -398.3294411205 steps=  352 RMS= 0.82280E-03 Markov E=    -408.2567175     t=   657948.8
Qu     162083 E=     -399.7610881939 steps=  577 RMS= 0.88556E-03 Markov E=    -408.2567175     t=   657950.9
Qu     162084 E=     -403.6351846456 steps=  339 RMS= 0.95351E-03 Markov E=    -408.2567175     t=   657951.8
Qu     162085 E=     -392.8908109362 steps=  641 RMS= 0.98512E-03 Markov E=    -408.2567175     t=   657954.3
Qu     162086 E=     -408.2567848974 steps=  461 RMS= 0.94605E-03 Markov E=    -408.2567175     t=   657955.8
Qu     162087 E=     -400.0582666488 steps=  473 RMS= 0.99604E-03 Markov E=    -408.2567849     t=   657957.4
Qu     162088 E=     -403.3225291174 steps=  757 RMS= 0.67042E-03 Markov E=    -408.2567849     t=   657960.4
Qu     162089 E=     -403.6352321886 steps=  424 RMS= 0.96931E-03 Markov E=    -408.2567849     t=   657961.7
Qu     162090 E=     -408.2567183038 steps=  401 RMS= 0.99641E-03 Markov E=    -408.2567849     t=   657963.0
Qu     162091 E=     -402.4169017705 steps=  622 RMS= 0.88726E-03 Markov E=    -408.2567183     t=   657965.3
Qu     162092 E=     -402.4168242494 steps=  383 RMS= 0.87637E-03 Markov E=    -408.2567183     t=   657966.4
Qu     162093 E=     -408.2567007923 steps=  374 RMS= 0.96854E-03 Markov E=    -408.2567183     t=   657967.5
Qu     162094 E=     -398.3294469525 steps=  417 RMS= 0.89667E-03 Markov E=    -408.2567008     t=   657968.8
Qu     162095 E=     -402.2295667447 steps=  509 RMS= 0.91009E-03 Markov E=    -408.2567008     t=   657970.5
Qu     162096 E=     -389.1751906442 steps=  976 RMS= 0.75886E-03 Markov E=    -408.2567008     t=   657974.9
Qu     162097 E=     -392.4771195874 steps=  568 RMS= 0.64714E-03 Markov E=    -408.2567008     t=   657976.9
Qu     162098 E=     -408.2566885873 steps=  331 RMS= 0.99276E-03 Markov E=    -408.2567008     t=   657977.8
Qu     162099 E=     -399.8560802801 steps=  658 RMS= 0.92977E-03 Markov E=    -408.2566886     t=   657980.3
Qu     162100 E=     -390.4463524752 steps=  765 RMS= 0.95347E-03 Markov E=    -408.2566886     t=   657983.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     162101 E=     -408.2566821357 steps=  306 RMS= 0.89848E-03 Markov E=    -408.2566886     t=   657984.3
Qu     162102 E=     -408.2567125606 steps=  310 RMS= 0.97034E-03 Markov E=    -408.2566821     t=   657985.1
Qu     162103 E=     -408.2567174802 steps=  344 RMS= 0.93405E-03 Markov E=    -408.2567126     t=   657986.1
Qu     162104 E=     -408.2567175833 steps=  331 RMS= 0.94587E-03 Markov E=    -408.2567175     t=   657987.0
Qu     162105 E=     -408.2567135488 steps=  350 RMS= 0.87937E-03 Markov E=    -408.2567176     t=   657988.0
Qu     162106 E=     -400.2406047853 steps=  381 RMS= 0.73943E-03 Markov E=    -408.2567135     t=   657989.1
Qu     162107 E=     -391.0832136725 steps=  808 RMS= 0.86776E-03 Markov E=    -408.2567135     t=   657992.5
Qu     162108 E=     -408.2567313235 steps=  436 RMS= 0.96669E-03 Markov E=    -408.2567135     t=   657993.8
Qu     162109 E=     -400.2406012361 steps=  589 RMS= 0.98500E-03 Markov E=    -408.2567313     t=   657996.0
Qu     162110 E=     -408.2566969421 steps=  422 RMS= 0.96581E-03 Markov E=    -408.2567313     t=   657997.3
Qu     162111 E=     -400.0583136921 steps=  538 RMS= 0.98233E-03 Markov E=    -408.2566969     t=   657999.2
Qu     162112 E=     -408.2567093648 steps=  327 RMS= 0.71319E-03 Markov E=    -408.2566969     t=   658000.1
Qu     162113 E=     -403.6351942977 steps=  317 RMS= 0.95278E-03 Markov E=    -408.2567094     t=   658001.0
Qu     162114 E=     -403.6352164990 steps=  411 RMS= 0.97380E-03 Markov E=    -408.2567094     t=   658002.3
Qu     162115 E=     -395.3543941471 steps=  508 RMS= 0.84421E-03 Markov E=    -408.2567094     t=   658004.0
Qu     162116 E=     -396.2093965149 steps=  522 RMS= 0.97381E-03 Markov E=    -408.2567094     t=   658005.8
Qu     162117 E=     -399.8380745158 steps=  488 RMS= 0.93839E-03 Markov E=    -408.2567094     t=   658007.4
Qu     162118 E=     -398.3294081782 steps=  368 RMS= 0.97900E-03 Markov E=    -408.2567094     t=   658008.5
Qu     162119 E=     -394.2074645904 steps=  488 RMS= 0.98316E-03 Markov E=    -408.2567094     t=   658010.2
Qu     162120 E=     -403.6352255733 steps=  393 RMS= 0.86010E-03 Markov E=    -408.2567094     t=   658011.4
Qu     162121 E=     -395.5653574530 steps=  674 RMS= 0.78239E-03 Markov E=    -408.2567094     t=   658014.0
Qu     162122 E=     -408.2567264594 steps=  417 RMS= 0.95006E-03 Markov E=    -408.2567094     t=   658015.3
Qu     162123 E=     -403.6352337588 steps=  461 RMS= 0.89947E-03 Markov E=    -408.2567265     t=   658016.8
Qu     162124 E=     -401.2486093238 steps=  495 RMS= 0.91608E-03 Markov E=    -403.6352338     t=   658018.5
Qu     162125 E=     -398.9990845868 steps=  675 RMS= 0.93321E-03 Markov E=    -403.6352338     t=   658021.2
Qu     162126 E=     -399.7610161077 steps=  483 RMS= 0.98584E-03 Markov E=    -403.6352338     t=   658022.8
Qu     162127 E=     -388.6946333835 steps=  460 RMS= 0.83399E-03 Markov E=    -399.7610161     t=   658024.2
Qu     162128 E=     -399.7610220057 steps=  424 RMS= 0.97436E-03 Markov E=    -399.7610161     t=   658025.6
Qu     162129 E=     -396.0083440581 steps=  818 RMS= 0.69905E-03 Markov E=    -399.7610220     t=   658028.9
Qu     162130 E=     -396.0083927431 steps=  593 RMS= 0.97964E-03 Markov E=    -396.0083441     t=   658031.1
Qu     162131 E=     -396.0083028123 steps=  425 RMS= 0.99647E-03 Markov E=    -396.0083927     t=   658032.4
Qu     162132 E=     -396.0083184737 steps=  658 RMS= 0.69460E-03 Markov E=    -396.0083028     t=   658034.9
Qu     162133 E=     -396.0084015980 steps=  898 RMS= 0.86167E-03 Markov E=    -396.0083185     t=   658038.7
Qu     162134 E=     -396.0083849220 steps=  529 RMS= 0.73616E-03 Markov E=    -396.0084016     t=   658040.6
Qu     162135 E=     -396.0082048561 steps=  524 RMS= 0.94058E-03 Markov E=    -396.0083849     t=   658042.3
Qu     162136 E=     -396.0081729871 steps=  440 RMS= 0.86277E-03 Markov E=    -396.0082049     t=   658043.7
Qu     162137 E=     -396.0081873953 steps=  440 RMS= 0.90475E-03 Markov E=    -396.0081730     t=   658045.1
Qu     162138 E=     -399.7610200988 steps=  600 RMS= 0.87466E-03 Markov E=    -396.0081874     t=   658047.3
Qu     162139 E=     -399.7609638910 steps=  424 RMS= 0.87754E-03 Markov E=    -399.7610201     t=   658048.6
Qu     162140 E=     -399.9359336659 steps=  655 RMS= 0.82751E-03 Markov E=    -399.7609639     t=   658051.1
Qu     162141 E=     -407.1618956859 steps=  423 RMS= 0.80831E-03 Markov E=    -399.9359337     t=   658052.5
Qu     162142 E=     -407.1618423716 steps=  312 RMS= 0.94472E-03 Markov E=    -407.1618957     t=   658053.3
Qu     162143 E=     -386.7473727397 steps=  589 RMS= 0.89398E-03 Markov E=    -407.1618424     t=   658055.4
Qu     162144 E=     -402.2951143048 steps=  702 RMS= 0.92851E-03 Markov E=    -407.1618424     t=   658058.3
Qu     162145 E=     -399.2584694029 steps=  778 RMS= 0.96255E-03 Markov E=    -407.1618424     t=   658061.4
Qu     162146 E=     -391.6494750852 steps=  704 RMS= 0.87728E-03 Markov E=    -407.1618424     t=   658064.2
Qu     162147 E=     -399.7610496405 steps=  631 RMS= 0.68317E-03 Markov E=    -407.1618424     t=   658066.6
Qu     162148 E=     -399.7610030666 steps=  478 RMS= 0.83432E-03 Markov E=    -407.1618424     t=   658068.2
Qu     162149 E=     -399.2490703944 steps=  507 RMS= 0.87440E-03 Markov E=    -407.1618424     t=   658069.9
Qu     162150 E=     -401.7160827146 steps=  434 RMS= 0.90688E-03 Markov E=    -407.1618424     t=   658071.3
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     162151 E=     -401.8028984733 steps=  407 RMS= 0.97727E-03 Markov E=    -407.1618424     t=   658072.5
Qu     162152 E=     -395.9307895549 steps=  513 RMS= 0.45149E-03 Markov E=    -407.1618424     t=   658074.3
Qu     162153 E=     -399.7711609108 steps=  529 RMS= 0.98035E-03 Markov E=    -407.1618424     t=   658076.2
Qu     162154 E=     -407.1618761360 steps=  379 RMS= 0.96603E-03 Markov E=    -407.1618424     t=   658077.3
Qu     162155 E=     -407.1618835074 steps=  348 RMS= 0.85701E-03 Markov E=    -407.1618761     t=   658078.3
Qu     162156 E=     -407.1618517685 steps=  391 RMS= 0.99392E-03 Markov E=    -407.1618835     t=   658079.4
Qu     162157 E=     -398.5885968088 steps=  415 RMS= 0.99057E-03 Markov E=    -407.1618518     t=   658080.7
Qu     162158 E=     -389.3587531990 steps=  726 RMS= 0.82669E-03 Markov E=    -407.1618518     t=   658083.6
Qu     162159 E=     -402.4168053636 steps=  378 RMS= 0.96246E-03 Markov E=    -407.1618518     t=   658084.7
Qu     162160 E=     -399.2490683241 steps=  504 RMS= 0.93375E-03 Markov E=    -407.1618518     t=   658086.5
Qu     162161 E=     -390.6362076914 steps=  347 RMS= 0.80768E-03 Markov E=    -407.1618518     t=   658087.5
Qu     162162 E=     -399.2490525086 steps=  452 RMS= 0.92731E-03 Markov E=    -407.1618518     t=   658088.9
Qu     162163 E=     -400.5626298563 steps=  442 RMS= 0.97488E-03 Markov E=    -407.1618518     t=   658090.4
Qu     162164 E=     -407.1618811130 steps=  402 RMS= 0.75647E-03 Markov E=    -407.1618518     t=   658091.6
Qu     162165 E=     -397.5748009698 steps=  428 RMS= 0.92434E-03 Markov E=    -407.1618811     t=   658092.9
Qu     162166 E=     -407.1618727058 steps=  345 RMS= 0.96677E-03 Markov E=    -407.1618811     t=   658093.9
Qu     162167 E=     -399.2705007271 steps=  498 RMS= 0.85773E-03 Markov E=    -407.1618727     t=   658095.6
Qu     162168 E=     -396.4509714685 steps=  502 RMS= 0.90978E-03 Markov E=    -407.1618727     t=   658097.3
Qu     162169 E=     -395.2257942407 steps=  663 RMS= 0.87874E-03 Markov E=    -407.1618727     t=   658099.9
Qu     162170 E=     -402.4168515675 steps=  395 RMS= 0.93578E-03 Markov E=    -407.1618727     t=   658101.0
Qu     162171 E=     -402.4168666994 steps=  424 RMS= 0.75445E-03 Markov E=    -407.1618727     t=   658102.4
Qu     162172 E=     -407.1618839888 steps=  379 RMS= 0.94986E-03 Markov E=    -407.1618727     t=   658103.5
Qu     162173 E=     -407.1618826403 steps=  385 RMS= 0.98197E-03 Markov E=    -407.1618840     t=   658104.6
Qu     162174 E=     -398.0371808317 steps=  586 RMS= 0.93223E-03 Markov E=    -407.1618826     t=   658106.7
Qu     162175 E=     -402.4168597377 steps=  374 RMS= 0.83230E-03 Markov E=    -407.1618826     t=   658107.8
WARNING - Quench  162176  did not converge
Qu     162176 E=   919927.7488275223 steps=10000 RMS=  5.7079     Markov E=    -407.1618826     t=   658161.9
Qu     162177 E=     -398.4654515250 steps=  764 RMS= 0.83579E-03 Markov E=    -407.1618826     t=   658164.9
Qu     162178 E=     -402.4168575645 steps=  378 RMS= 0.71466E-03 Markov E=    -407.1618826     t=   658166.0
Qu     162179 E=     -399.7609997360 steps=  436 RMS= 0.81546E-03 Markov E=    -407.1618826     t=   658167.4
Qu     162180 E=     -399.7612131899 steps=  678 RMS= 0.99274E-03 Markov E=    -407.1618826     t=   658170.1
Qu     162181 E=     -407.1618894841 steps=  461 RMS= 0.98996E-03 Markov E=    -407.1618826     t=   658171.6
Qu     162182 E=     -407.1618747772 steps=  308 RMS= 0.96050E-03 Markov E=    -407.1618895     t=   658172.4
Qu     162183 E=     -402.4168136927 steps=  400 RMS= 0.94137E-03 Markov E=    -407.1618748     t=   658173.6
Qu     162184 E=     -395.5468327071 steps=  757 RMS= 0.84459E-03 Markov E=    -407.1618748     t=   658176.7
Qu     162185 E=     -400.0132682755 steps=  440 RMS= 0.78732E-03 Markov E=    -407.1618748     t=   658178.1
Qu     162186 E=     -407.1618973758 steps=  311 RMS= 0.68279E-03 Markov E=    -407.1618748     t=   658179.0
Qu     162187 E=     -407.1618631619 steps=  315 RMS= 0.97808E-03 Markov E=    -407.1618974     t=   658179.8
Qu     162188 E=     -408.2567075826 steps=  386 RMS= 0.88203E-03 Markov E=    -407.1618632     t=   658181.0
Qu     162189 E=     -398.2506074340 steps=  604 RMS= 0.99540E-03 Markov E=    -408.2567076     t=   658183.2
Qu     162190 E=     -408.2567070247 steps=  410 RMS= 0.88095E-03 Markov E=    -408.2567076     t=   658184.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162191  did not converge
Qu     162191 E=   414863.6824888621 steps= 6087 RMS= 0.41425E-02 Markov E=    -408.2567070     t=   658217.8
Qu     162192 E=     -400.0583054512 steps=  560 RMS= 0.80442E-03 Markov E=    -408.2567070     t=   658219.8
Qu     162193 E=     -400.2406171565 steps=  488 RMS= 0.72807E-03 Markov E=    -408.2567070     t=   658221.5
Qu     162194 E=     -408.2567313926 steps=  401 RMS= 0.72391E-03 Markov E=    -408.2567070     t=   658222.7
Qu     162195 E=     -403.3197489293 steps=  452 RMS= 0.77251E-03 Markov E=    -408.2567314     t=   658224.2
Qu     162196 E=     -399.7027420504 steps=  649 RMS= 0.84688E-03 Markov E=    -408.2567314     t=   658226.7
Qu     162197 E=     -403.6352188707 steps=  423 RMS= 0.90979E-03 Markov E=    -408.2567314     t=   658228.0
Qu     162198 E=     -399.8381113969 steps=  544 RMS= 0.95346E-03 Markov E=    -408.2567314     t=   658230.0
Qu     162199 E=     -399.2490538284 steps=  570 RMS= 0.92738E-03 Markov E=    -408.2567314     t=   658232.0
Qu     162200 E=     -408.2566913403 steps=  356 RMS= 0.96346E-03 Markov E=    -408.2567314     t=   658233.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     162201 E=     -408.2567229471 steps=  308 RMS= 0.90118E-03 Markov E=    -408.2566913     t=   658233.9
Qu     162202 E=     -403.6352081174 steps=  445 RMS= 0.95776E-03 Markov E=    -408.2567229     t=   658235.3
Qu     162203 E=     -403.6352174016 steps=  404 RMS= 0.93574E-03 Markov E=    -408.2567229     t=   658236.6
Qu     162204 E=     -408.2566684370 steps=  325 RMS= 0.92907E-03 Markov E=    -408.2567229     t=   658237.4
Qu     162205 E=     -400.0908946365 steps=  671 RMS= 0.92326E-03 Markov E=    -408.2566684     t=   658240.0
Qu     162206 E=     -403.6351678545 steps=  375 RMS= 0.97992E-03 Markov E=    -408.2566684     t=   658241.1
Qu     162207 E=     -398.3294396075 steps=  421 RMS= 0.94674E-03 Markov E=    -408.2566684     t=   658242.4
Qu     162208 E=     -408.2566933165 steps=  386 RMS= 0.96717E-03 Markov E=    -408.2566684     t=   658243.5
Qu     162209 E=     -406.6715780046 steps=  359 RMS= 0.94409E-03 Markov E=    -408.2566933     t=   658244.5
Qu     162210 E=     -400.3168206279 steps=  433 RMS= 0.93715E-03 Markov E=    -406.6715780     t=   658245.9
Qu     162211 E=     -406.6715692571 steps=  357 RMS= 0.97341E-03 Markov E=    -406.6715780     t=   658246.9
Qu     162212 E=     -406.6715630539 steps=  486 RMS= 0.92707E-03 Markov E=    -406.6715693     t=   658248.6
Qu     162213 E=     -400.3420155784 steps=  600 RMS= 0.99259E-03 Markov E=    -406.6715631     t=   658250.8
Qu     162214 E=     -402.4390226071 steps=  405 RMS= 0.75546E-03 Markov E=    -406.6715631     t=   658252.1
Qu     162215 E=     -406.6715536979 steps=  384 RMS= 0.92911E-03 Markov E=    -406.6715631     t=   658253.2
Qu     162216 E=     -390.9300795187 steps=  786 RMS= 0.93750E-03 Markov E=    -406.6715537     t=   658256.5
Qu     162217 E=     -406.6715665367 steps=  452 RMS= 0.97620E-03 Markov E=    -406.6715537     t=   658257.9
Qu     162218 E=     -400.3168302619 steps=  400 RMS= 0.91320E-03 Markov E=    -406.6715665     t=   658259.1
Qu     162219 E=     -406.6715401414 steps=  327 RMS= 0.94675E-03 Markov E=    -406.6715665     t=   658260.0
Qu     162220 E=     -406.6715054428 steps=  336 RMS= 0.93112E-03 Markov E=    -406.6715401     t=   658261.0
Qu     162221 E=     -406.6715504704 steps=  332 RMS= 0.75391E-03 Markov E=    -406.6715054     t=   658261.9
Qu     162222 E=     -406.6715551164 steps=  326 RMS= 0.97818E-03 Markov E=    -406.6715505     t=   658262.8
Qu     162223 E=     -400.3168251280 steps=  592 RMS= 0.95117E-03 Markov E=    -406.6715551     t=   658265.0
Qu     162224 E=     -402.4390274584 steps=  418 RMS= 0.95810E-03 Markov E=    -406.6715551     t=   658266.3
Qu     162225 E=     -390.3660098800 steps=  637 RMS= 0.74666E-03 Markov E=    -406.6715551     t=   658268.7
Qu     162226 E=     -400.3168371755 steps=  670 RMS= 0.92136E-03 Markov E=    -406.6715551     t=   658271.4
Qu     162227 E=     -391.9788524567 steps=  757 RMS= 0.77125E-03 Markov E=    -406.6715551     t=   658274.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162228  did not converge
Qu     162228 E=   418588.8858853272 steps= 5605 RMS= 0.59170E-02 Markov E=    -406.6715551     t=   658304.2
Qu     162229 E=     -388.4063606304 steps=  746 RMS= 0.98827E-03 Markov E=    -406.6715551     t=   658307.3
Qu     162230 E=     -402.2188747479 steps=  422 RMS= 0.95965E-03 Markov E=    -406.6715551     t=   658308.6
Qu     162231 E=     -402.4402356143 steps=  681 RMS= 0.46932E-03 Markov E=    -406.6715551     t=   658311.2
Qu     162232 E=     -406.6715473309 steps=  327 RMS= 0.93065E-03 Markov E=    -406.6715551     t=   658312.1
Qu     162233 E=     -406.6724897158 steps=  868 RMS= 0.91286E-03 Markov E=    -406.6715473     t=   658315.7
Qu     162234 E=     -400.3112691021 steps=  527 RMS= 0.73681E-03 Markov E=    -406.6724897     t=   658317.5
Qu     162235 E=     -406.6715623075 steps=  633 RMS= 0.86167E-03 Markov E=    -406.6724897     t=   658320.0
Qu     162236 E=     -406.6715768800 steps=  659 RMS= 0.74746E-03 Markov E=    -406.6715623     t=   658322.6
Qu     162237 E=     -402.4390507748 steps=  394 RMS= 0.75313E-03 Markov E=    -406.6715769     t=   658323.7
Qu     162238 E=     -400.3168227778 steps=  426 RMS= 0.85036E-03 Markov E=    -406.6715769     t=   658325.1
Qu     162239 E=     -400.3167686478 steps=  339 RMS= 0.93043E-03 Markov E=    -406.6715769     t=   658326.0
Qu     162240 E=     -398.0411750757 steps=  693 RMS= 0.94383E-03 Markov E=    -406.6715769     t=   658328.8
Qu     162241 E=     -392.0142769648 steps=  487 RMS= 0.98438E-03 Markov E=    -406.6715769     t=   658330.4
Qu     162242 E=     -406.6715472169 steps=  386 RMS= 0.97940E-03 Markov E=    -406.6715769     t=   658331.6
Qu     162243 E=     -402.2189000709 steps=  577 RMS= 0.91651E-03 Markov E=    -406.6715472     t=   658333.7
Qu     162244 E=     -406.6715712557 steps=  321 RMS= 0.95643E-03 Markov E=    -406.6715472     t=   658334.6
Qu     162245 E=     -406.6715722989 steps=  302 RMS= 0.92951E-03 Markov E=    -406.6715713     t=   658335.4
Qu     162246 E=     -406.6715573438 steps=  477 RMS= 0.95602E-03 Markov E=    -406.6715723     t=   658337.0
Qu     162247 E=     -395.3610259853 steps=  727 RMS= 0.65371E-03 Markov E=    -406.6715573     t=   658339.9
Qu     162248 E=     -400.3168174628 steps=  501 RMS= 0.99672E-03 Markov E=    -406.6715573     t=   658341.7
Qu     162249 E=     -406.6715699247 steps=  724 RMS= 0.87204E-03 Markov E=    -400.3168175     t=   658344.5
Qu     162250 E=     -405.3727529576 steps=  354 RMS= 0.87246E-03 Markov E=    -406.6715699     t=   658345.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     162251 E=     -401.6199248702 steps=  445 RMS= 0.75297E-03 Markov E=    -406.6715699     t=   658347.0
Qu     162252 E=     -406.6715571561 steps=  343 RMS= 0.81829E-03 Markov E=    -406.6715699     t=   658347.9
Qu     162253 E=     -406.6715706802 steps=  467 RMS= 0.95869E-03 Markov E=    -406.6715572     t=   658349.4
Qu     162254 E=     -391.2152800163 steps=  703 RMS= 0.65816E-03 Markov E=    -406.6715707     t=   658352.2
Qu     162255 E=     -392.0064167270 steps=  726 RMS= 0.92876E-03 Markov E=    -406.6715707     t=   658355.1
Qu     162256 E=     -406.6715704637 steps=  381 RMS= 0.82669E-03 Markov E=    -406.6715707     t=   658356.2
Qu     162257 E=     -397.7935959184 steps=  924 RMS= 0.78122E-03 Markov E=    -406.6715705     t=   658360.0
Qu     162258 E=     -402.2188735327 steps=  468 RMS= 0.90058E-03 Markov E=    -406.6715705     t=   658361.5
Qu     162259 E=     -381.6070551023 steps= 1359 RMS= 0.85383E-03 Markov E=    -406.6715705     t=   658367.9
Qu     162260 E=     -406.6715889355 steps=  390 RMS= 0.70239E-03 Markov E=    -406.6715705     t=   658369.1
Qu     162261 E=     -406.6715535603 steps=  280 RMS= 0.93245E-03 Markov E=    -406.6715889     t=   658369.8
Qu     162262 E=     -402.2715892175 steps=  753 RMS= 0.90467E-03 Markov E=    -406.6715536     t=   658372.9
Qu     162263 E=     -402.2363576400 steps=  637 RMS= 0.68197E-03 Markov E=    -406.6715536     t=   658375.3
Qu     162264 E=     -406.6715455407 steps=  301 RMS= 0.91559E-03 Markov E=    -406.6715536     t=   658376.1
Qu     162265 E=     -398.5174573053 steps=  532 RMS= 0.87251E-03 Markov E=    -406.6715455     t=   658378.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162266  did not converge
Qu     162266 E=   407363.2073571819 steps= 7597 RMS= 0.51352E-02 Markov E=    -406.6715455     t=   658419.4
Qu     162267 E=     -406.6715672504 steps=  397 RMS= 0.96663E-03 Markov E=    -406.6715455     t=   658420.6
Qu     162268 E=     -406.6715624160 steps=  714 RMS= 0.82595E-03 Markov E=    -406.6715673     t=   658423.5
Qu     162269 E=     -406.6715447872 steps=  292 RMS= 0.91775E-03 Markov E=    -406.6715624     t=   658424.3
Qu     162270 E=     -402.2188333540 steps=  455 RMS= 0.93381E-03 Markov E=    -406.6715448     t=   658425.7
Qu     162271 E=     -406.6715648683 steps=  432 RMS= 0.75160E-03 Markov E=    -406.6715448     t=   658427.1
Qu     162272 E=     -399.8380238432 steps=  876 RMS= 0.94700E-03 Markov E=    -406.6715649     t=   658430.8
Qu     162273 E=     -406.6715740290 steps=  357 RMS= 0.94176E-03 Markov E=    -406.6715649     t=   658431.8
Qu     162274 E=     -402.4390330007 steps=  344 RMS= 0.89549E-03 Markov E=    -406.6715740     t=   658432.8
Qu     162275 E=     -406.6715630348 steps=  335 RMS= 0.99941E-03 Markov E=    -406.6715740     t=   658433.7
Qu     162276 E=     -402.4390550345 steps=  380 RMS= 0.81141E-03 Markov E=    -406.6715630     t=   658434.8
Qu     162277 E=     -406.6715540181 steps=  336 RMS= 0.92378E-03 Markov E=    -406.6715630     t=   658435.8
Qu     162278 E=     -402.2189064896 steps=  590 RMS= 0.93574E-03 Markov E=    -406.6715540     t=   658438.0
Qu     162279 E=     -400.3167722951 steps=  426 RMS= 0.88639E-03 Markov E=    -406.6715540     t=   658439.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162280  did not converge
Qu     162280 E=  1644867.9494006300 steps= 5839 RMS= 0.59534E-01 Markov E=    -406.6715540     t=   658471.0
Qu     162281 E=     -402.4390097799 steps=  329 RMS= 0.90619E-03 Markov E=    -406.6715540     t=   658471.9
Qu     162282 E=     -403.3197935274 steps=  901 RMS= 0.94548E-03 Markov E=    -406.6715540     t=   658475.8
Qu     162283 E=     -403.4265873732 steps=  372 RMS= 0.92729E-03 Markov E=    -406.6715540     t=   658476.9
Qu     162284 E=     -406.6715481188 steps=  394 RMS= 0.84979E-03 Markov E=    -406.6715540     t=   658478.1
Qu     162285 E=     -399.8380931886 steps= 1035 RMS= 0.93332E-03 Markov E=    -406.6715481     t=   658482.6
Qu     162286 E=     -402.4390521112 steps=  420 RMS= 0.80916E-03 Markov E=    -406.6715481     t=   658483.8
Qu     162287 E=     -390.3326136925 steps=  700 RMS= 0.77232E-03 Markov E=    -406.6715481     t=   658486.6
Qu     162288 E=     -402.4390119946 steps=  351 RMS= 0.93581E-03 Markov E=    -406.6715481     t=   658487.6
WARNING - Quench  162289  did not converge
Qu     162289 E=   940253.2122016476 steps=10000 RMS=  6.5332     Markov E=    -406.6715481     t=   658542.5
Qu     162290 E=     -406.6715696877 steps=  325 RMS= 0.81284E-03 Markov E=    -406.6715481     t=   658543.4
Qu     162291 E=     -406.6715690214 steps=  352 RMS= 0.74700E-03 Markov E=    -406.6715697     t=   658544.4
WARNING - Quench  162292  did not converge
Qu     162292 E=  2878743.9223625790 steps=10000 RMS= 0.26623     Markov E=    -406.6715690     t=   658599.3
Qu     162293 E=     -406.6715596560 steps=  335 RMS= 0.87566E-03 Markov E=    -406.6715690     t=   658600.2
Qu     162294 E=     -406.6715410788 steps=  408 RMS= 0.93268E-03 Markov E=    -406.6715597     t=   658601.5
Qu     162295 E=     -404.4213257315 steps=  440 RMS= 0.97417E-03 Markov E=    -406.6715411     t=   658602.9
Qu     162296 E=     -402.4390240480 steps=  418 RMS= 0.83417E-03 Markov E=    -406.6715411     t=   658604.2
Qu     162297 E=     -398.5943630214 steps=  731 RMS= 0.87448E-03 Markov E=    -406.6715411     t=   658607.0
Qu     162298 E=     -389.8422614722 steps=  616 RMS= 0.89979E-03 Markov E=    -406.6715411     t=   658609.3
Qu     162299 E=     -398.5174702569 steps=  672 RMS= 0.88783E-03 Markov E=    -406.6715411     t=   658612.0
Qu     162300 E=     -402.4402076309 steps=  457 RMS= 0.99272E-03 Markov E=    -406.6715411     t=   658613.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     162301 E=     -402.2188995605 steps=  499 RMS= 0.87469E-03 Markov E=    -406.6715411     t=   658615.3
Qu     162302 E=     -400.3563535108 steps=  441 RMS= 0.86300E-03 Markov E=    -406.6715411     t=   658616.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162303  did not converge
Qu     162303 E=  1644851.7761760670 steps= 7861 RMS= 0.12896E-01 Markov E=    -406.6715411     t=   658659.3
Qu     162304 E=     -400.3168411999 steps=  623 RMS= 0.92666E-03 Markov E=    -406.6715411     t=   658661.7
Qu     162305 E=     2087.3753210192 steps=  469 RMS= 0.85789E-03 Markov E=    -406.6715411     t=   658663.2
Qu     162306 E=     -403.4265926754 steps=  332 RMS= 0.88399E-03 Markov E=    -406.6715411     t=   658664.1
Qu     162307 E=     -389.4632450776 steps=  734 RMS= 0.86601E-03 Markov E=    -406.6715411     t=   658667.1
Qu     162308 E=     -402.4390521630 steps=  369 RMS= 0.62204E-03 Markov E=    -406.6715411     t=   658668.2
Qu     162309 E=     -402.4390130777 steps=  343 RMS= 0.87008E-03 Markov E=    -406.6715411     t=   658669.1
Qu     162310 E=     -407.8492573457 steps=  490 RMS= 0.84477E-03 Markov E=    -406.6715411     t=   658670.8
Qu     162311 E=     -407.8492359170 steps=  347 RMS= 0.94288E-03 Markov E=    -407.8492573     t=   658671.8
Qu     162312 E=     -407.8492467581 steps=  448 RMS= 0.95219E-03 Markov E=    -407.8492359     t=   658673.2
Qu     162313 E=     -401.7611925982 steps=  488 RMS= 0.95494E-03 Markov E=    -407.8492468     t=   658674.8
Qu     162314 E=     -406.1446385087 steps=  489 RMS= 0.83544E-03 Markov E=    -407.8492468     t=   658676.5
Qu     162315 E=     -406.5909766679 steps=  642 RMS= 0.83979E-03 Markov E=    -407.8492468     t=   658679.0
Qu     162316 E=     -401.7606735979 steps=  424 RMS= 0.98675E-03 Markov E=    -406.5909767     t=   658680.3
Qu     162317 E=     -402.2711180849 steps=  502 RMS= 0.91079E-03 Markov E=    -406.5909767     t=   658682.0
Qu     162318 E=     -378.5054226883 steps=  935 RMS= 0.81626E-03 Markov E=    -406.5909767     t=   658686.1
Qu     162319 E=     -406.5909989775 steps=  409 RMS= 0.61682E-03 Markov E=    -406.5909767     t=   658687.4
Qu     162320 E=     -398.6543824605 steps=  434 RMS= 0.84007E-03 Markov E=    -406.5909990     t=   658688.7
Qu     162321 E=     -406.5909912915 steps=  414 RMS= 0.77813E-03 Markov E=    -406.5909990     t=   658690.0
Qu     162322 E=     -398.6543634277 steps=  399 RMS= 0.95481E-03 Markov E=    -406.5909913     t=   658691.2
Qu     162323 E=     -396.7117272649 steps=  552 RMS= 0.84851E-03 Markov E=    -406.5909913     t=   658693.2
Qu     162324 E=     -407.8492448716 steps=  369 RMS= 0.88097E-03 Markov E=    -406.5909913     t=   658694.2
Qu     162325 E=     -407.8492511238 steps=  462 RMS= 0.87272E-03 Markov E=    -407.8492449     t=   658695.7
Qu     162326 E=     -401.7607148736 steps=  512 RMS= 0.80169E-03 Markov E=    -407.8492511     t=   658697.5
Qu     162327 E=     -401.7606979491 steps=  382 RMS= 0.83459E-03 Markov E=    -407.8492511     t=   658698.6
Qu     162328 E=     -408.5276829142 steps=  533 RMS= 0.87748E-03 Markov E=    -407.8492511     t=   658700.5
Qu     162329 E=     -397.8751684948 steps=  444 RMS= 0.92690E-03 Markov E=    -408.5276829     t=   658701.9
Qu     162330 E=     -389.6571500934 steps=  893 RMS= 0.89531E-03 Markov E=    -408.5276829     t=   658705.7
Qu     162331 E=     -408.5276527726 steps=  296 RMS= 0.91290E-03 Markov E=    -408.5276829     t=   658706.5
Qu     162332 E=     -408.5276724635 steps=  328 RMS= 0.77487E-03 Markov E=    -408.5276528     t=   658707.4
Qu     162333 E=     -408.5276856342 steps=  460 RMS= 0.98956E-03 Markov E=    -408.5276725     t=   658708.8
Qu     162334 E=     -385.5262862851 steps=  663 RMS= 0.94560E-03 Markov E=    -408.5276856     t=   658711.4
Qu     162335 E=     -408.5276882978 steps=  795 RMS= 0.84463E-03 Markov E=    -408.5276856     t=   658714.7
Qu     162336 E=     -408.5276562365 steps=  386 RMS= 0.98287E-03 Markov E=    -408.5276883     t=   658715.9
Qu     162337 E=     -408.5274534027 steps=  533 RMS= 0.99227E-03 Markov E=    -408.5276562     t=   658717.7
Qu     162338 E=     3261.2338886376 steps=  550 RMS= 0.84679E-03 Markov E=    -408.5274534     t=   658719.7
Qu     162339 E=     -398.6035450677 steps=  624 RMS= 0.98052E-03 Markov E=    -408.5274534     t=   658722.0
Qu     162340 E=     -404.3163571750 steps=  390 RMS= 0.82218E-03 Markov E=    -408.5274534     t=   658723.2
Qu     162341 E=     -408.5276814134 steps=  377 RMS= 0.92182E-03 Markov E=    -408.5274534     t=   658724.3
Qu     162342 E=     -402.8085629632 steps=  462 RMS= 0.97584E-03 Markov E=    -408.5276814     t=   658725.8
Qu     162343 E=     -408.5276675909 steps=  293 RMS= 0.94956E-03 Markov E=    -408.5276814     t=   658726.6
Qu     162344 E=     -398.6035199717 steps=  432 RMS= 0.82522E-03 Markov E=    -408.5276676     t=   658727.9
Qu     162345 E=     -400.4820002774 steps=  448 RMS= 0.91726E-03 Markov E=    -408.5276676     t=   658729.4
Qu     162346 E=     -394.6012171683 steps=  511 RMS= 0.97637E-03 Markov E=    -408.5276676     t=   658731.1
Qu     162347 E=     -397.2252324006 steps=  646 RMS= 0.66829E-03 Markov E=    -408.5276676     t=   658733.7
Qu     162348 E=     -400.4819879464 steps=  388 RMS= 0.91433E-03 Markov E=    -408.5276676     t=   658734.8
Qu     162349 E=     -408.5276854381 steps=  351 RMS= 0.92938E-03 Markov E=    -408.5276676     t=   658735.8
Qu     162350 E=     -408.5276825882 steps=  400 RMS= 0.97923E-03 Markov E=    -408.5276854     t=   658737.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     162351 E=     -408.5276661921 steps=  311 RMS= 0.91389E-03 Markov E=    -408.5276826     t=   658737.9
Qu     162352 E=     -407.8114679433 steps=  368 RMS= 0.77371E-03 Markov E=    -408.5276662     t=   658738.9
Qu     162353 E=     -408.5276827151 steps=  331 RMS= 0.89984E-03 Markov E=    -408.5276662     t=   658739.8
Qu     162354 E=     -393.6801947815 steps=  640 RMS= 0.87803E-03 Markov E=    -408.5276827     t=   658742.3
Qu     162355 E=     -388.4794257051 steps=  763 RMS= 0.90237E-03 Markov E=    -408.5276827     t=   658745.3
Qu     162356 E=     -407.8114681941 steps=  500 RMS= 0.97044E-03 Markov E=    -408.5276827     t=   658747.0
Qu     162357 E=     -400.1190587893 steps=  563 RMS= 0.97562E-03 Markov E=    -407.8114682     t=   658749.1
Qu     162358 E=     -407.8114664538 steps=  390 RMS= 0.90477E-03 Markov E=    -407.8114682     t=   658750.2
Qu     162359 E=     -390.2012042669 steps=  844 RMS= 0.62049E-03 Markov E=    -407.8114665     t=   658753.8
Qu     162360 E=     -407.8114007364 steps=  277 RMS= 0.97116E-03 Markov E=    -407.8114665     t=   658754.5
Qu     162361 E=     -387.6040950984 steps=  533 RMS= 0.88189E-03 Markov E=    -407.8114007     t=   658756.4
Qu     162362 E=     -407.8114277131 steps=  320 RMS= 0.99813E-03 Markov E=    -407.8114007     t=   658757.2
Qu     162363 E=     -398.2166598773 steps=  639 RMS= 0.72836E-03 Markov E=    -407.8114277     t=   658759.7
Qu     162364 E=     -391.2516960284 steps=  948 RMS= 0.93783E-03 Markov E=    -407.8114277     t=   658763.8
Qu     162365 E=     -400.1198677856 steps=  568 RMS= 0.97957E-03 Markov E=    -407.8114277     t=   658765.9
Qu     162366 E=     -407.8114827095 steps=  405 RMS= 0.71506E-03 Markov E=    -407.8114277     t=   658767.1
Qu     162367 E=     -389.7664177401 steps=  488 RMS= 0.84815E-03 Markov E=    -407.8114827     t=   658768.7
Qu     162368 E=     -387.9537226557 steps=  611 RMS= 0.84528E-03 Markov E=    -407.8114827     t=   658771.1
Qu     162369 E=     -400.1191143990 steps=  474 RMS= 0.99236E-03 Markov E=    -407.8114827     t=   658772.7
Qu     162370 E=     -400.1617399355 steps=  531 RMS= 0.98613E-03 Markov E=    -407.8114827     t=   658774.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162371  did not converge
Qu     162371 E=   418572.2001191011 steps= 3571 RMS= 0.33260E-02 Markov E=    -407.8114827     t=   658793.6
Qu     162372 E=     -400.1191164425 steps=  421 RMS= 0.81427E-03 Markov E=    -407.8114827     t=   658794.8
Qu     162373 E=     -390.2011537251 steps=  806 RMS= 0.74438E-03 Markov E=    -407.8114827     t=   658798.2
Qu     162374 E=     -405.5165829683 steps=  885 RMS= 0.94457E-03 Markov E=    -407.8114827     t=   658802.0
Qu     162375 E=     -405.5165989245 steps=  650 RMS= 0.79777E-03 Markov E=    -405.5165830     t=   658804.5
Qu     162376 E=     -405.5165854110 steps=  416 RMS= 0.89066E-03 Markov E=    -405.5165989     t=   658805.8
Qu     162377 E=     -398.4075924163 steps=  452 RMS= 0.96508E-03 Markov E=    -405.5165854     t=   658807.2
Qu     162378 E=     -400.4819843700 steps=  461 RMS= 0.96612E-03 Markov E=    -405.5165854     t=   658808.8
Qu     162379 E=     -405.5166129132 steps=  300 RMS= 0.81920E-03 Markov E=    -405.5165854     t=   658809.6
Qu     162380 E=     -405.5166015829 steps=  425 RMS= 0.70534E-03 Markov E=    -405.5166129     t=   658810.9
Qu     162381 E=     -391.8337836745 steps=  801 RMS= 0.90622E-03 Markov E=    -405.5166016     t=   658814.2
Qu     162382 E=     -393.5462044625 steps=  888 RMS= 0.51947E-03 Markov E=    -405.5166016     t=   658818.0
Qu     162383 E=     -405.5165914114 steps=  332 RMS= 0.92898E-03 Markov E=    -405.5166016     t=   658818.9
Qu     162384 E=     -402.8085324395 steps=  569 RMS= 0.98197E-03 Markov E=    -405.5165914     t=   658821.0
Qu     162385 E=     -405.5165872941 steps=  316 RMS= 0.95833E-03 Markov E=    -405.5165914     t=   658821.8
Qu     162386 E=     -388.9915901945 steps=  808 RMS= 0.77200E-03 Markov E=    -405.5165873     t=   658825.0
Qu     162387 E=     -405.5166023488 steps=  376 RMS= 0.80380E-03 Markov E=    -405.5165873     t=   658826.0
Qu     162388 E=     -398.7675594092 steps=  698 RMS= 0.97117E-03 Markov E=    -405.5166023     t=   658828.8
Qu     162389 E=     -403.4207446014 steps=  357 RMS= 0.69362E-03 Markov E=    -405.5166023     t=   658829.8
Qu     162390 E=     -399.5026916751 steps=  704 RMS= 0.88335E-03 Markov E=    -405.5166023     t=   658832.6
Qu     162391 E=     -405.5166088908 steps=  402 RMS= 0.93035E-03 Markov E=    -405.5166023     t=   658833.8
Qu     162392 E=     -392.7805669646 steps=  969 RMS= 0.72343E-03 Markov E=    -405.5166089     t=   658838.0
Qu     162393 E=     -387.4901060997 steps=  556 RMS= 0.90895E-03 Markov E=    -405.5166089     t=   658840.0
Qu     162394 E=     3284.5524270843 steps= 1438 RMS= 0.92495E-03 Markov E=    -405.5166089     t=   658846.5
Qu     162395 E=     -393.5471236247 steps=  704 RMS= 0.83675E-03 Markov E=    -405.5166089     t=   658849.2
Qu     162396 E=     -402.8085689000 steps=  392 RMS= 0.99891E-03 Markov E=    -405.5166089     t=   658850.4
Qu     162397 E=     -401.4542219571 steps=  449 RMS= 0.93393E-03 Markov E=    -402.8085689     t=   658851.9
Qu     162398 E=     -397.7782235872 steps=  359 RMS= 0.78431E-03 Markov E=    -402.8085689     t=   658852.9
Qu     162399 E=     -398.4099137445 steps=  362 RMS= 0.93706E-03 Markov E=    -402.8085689     t=   658853.9
Qu     162400 E=     -398.4104142576 steps=  597 RMS= 0.94669E-03 Markov E=    -402.8085689     t=   658856.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     162401 E=     -404.9763328539 steps=  429 RMS= 0.73477E-03 Markov E=    -402.8085689     t=   658857.6
Qu     162402 E=     -397.3271930637 steps=  472 RMS= 0.93676E-03 Markov E=    -404.9763329     t=   658859.1
Qu     162403 E=     -398.4104187813 steps=  468 RMS= 0.87503E-03 Markov E=    -404.9763329     t=   658860.7
Qu     162404 E=     -408.8236818540 steps=  575 RMS= 0.93381E-03 Markov E=    -404.9763329     t=   658862.8
Qu     162405 E=     -408.8255149172 steps=  729 RMS= 0.87633E-03 Markov E=    -408.8236819     t=   658865.6
Qu     162406 E=     -401.2238861424 steps=  615 RMS= 0.86838E-03 Markov E=    -408.8255149     t=   658867.9
Qu     162407 E=     -401.1743564746 steps=  366 RMS= 0.92755E-03 Markov E=    -401.2238861     t=   658869.0
Qu     162408 E=     -401.1743457127 steps=  390 RMS= 0.89166E-03 Markov E=    -401.1743565     t=   658870.1
Qu     162409 E=     -395.6109116429 steps=  620 RMS= 0.98800E-03 Markov E=    -401.1743457     t=   658872.5
Qu     162410 E=     -394.9313457426 steps=  912 RMS= 0.88363E-03 Markov E=    -401.1743457     t=   658876.4
Qu     162411 E=     -401.1743618445 steps=  371 RMS= 0.84691E-03 Markov E=    -401.1743457     t=   658877.5
Qu     162412 E=     -395.4890970626 steps=  723 RMS= 0.82597E-03 Markov E=    -401.1743618     t=   658880.5
Qu     162413 E=     -399.9314941846 steps=  468 RMS= 0.91352E-03 Markov E=    -401.1743618     t=   658882.0
Qu     162414 E=     -401.1970407682 steps=  926 RMS= 0.87506E-03 Markov E=    -399.9314942     t=   658886.1
Qu     162415 E=     -408.8236997815 steps=  386 RMS= 0.82184E-03 Markov E=    -401.1970408     t=   658887.2
Qu     162416 E=     -401.8973821454 steps=  401 RMS= 0.98155E-03 Markov E=    -408.8236998     t=   658888.4
Qu     162417 E=     -408.8236814833 steps=  342 RMS= 0.89904E-03 Markov E=    -408.8236998     t=   658889.4
Qu     162418 E=     -394.3702096977 steps=  682 RMS= 0.94668E-03 Markov E=    -408.8236815     t=   658892.1
Qu     162419 E=     -408.8236884603 steps=  311 RMS= 0.93391E-03 Markov E=    -408.8236815     t=   658892.9
Qu     162420 E=     -395.7712334128 steps=  602 RMS= 0.75188E-03 Markov E=    -408.8236885     t=   658895.2
Qu     162421 E=     -400.2505065191 steps=  511 RMS= 0.95542E-03 Markov E=    -408.8236885     t=   658896.9
Qu     162422 E=     -398.3215175366 steps=  376 RMS= 0.71883E-03 Markov E=    -408.8236885     t=   658898.0
Qu     162423 E=     -389.6910915960 steps=  511 RMS= 0.92792E-03 Markov E=    -408.8236885     t=   658899.8
Qu     162424 E=     -404.9763279565 steps=  440 RMS= 0.82473E-03 Markov E=    -408.8236885     t=   658901.2
Qu     162425 E=     -396.7881985169 steps=  561 RMS= 0.93996E-03 Markov E=    -408.8236885     t=   658903.2
Qu     162426 E=     -408.8238348396 steps=  565 RMS= 0.82150E-03 Markov E=    -408.8236885     t=   658905.3
Qu     162427 E=     -408.8236851947 steps=  339 RMS= 0.74327E-03 Markov E=    -408.8238348     t=   658906.2
Qu     162428 E=     -397.2026922043 steps=  409 RMS= 0.86925E-03 Markov E=    -408.8236852     t=   658907.5
Qu     162429 E=     -398.3214351445 steps=  424 RMS= 0.93347E-03 Markov E=    -408.8236852     t=   658908.8
Qu     162430 E=     -400.2505190095 steps=  575 RMS= 0.99622E-03 Markov E=    -408.8236852     t=   658910.9
Qu     162431 E=     -385.8083481367 steps=  715 RMS= 0.93257E-03 Markov E=    -408.8236852     t=   658913.8
Qu     162432 E=     -395.1359134997 steps=  668 RMS= 0.92617E-03 Markov E=    -408.8236852     t=   658916.4
Qu     162433 E=     -400.2505053998 steps=  454 RMS= 0.94617E-03 Markov E=    -408.8236852     t=   658917.8
Qu     162434 E=     -394.3702335545 steps=  703 RMS= 0.72929E-03 Markov E=    -408.8236852     t=   658920.5
Qu     162435 E=     -408.8236823219 steps=  340 RMS= 0.92224E-03 Markov E=    -408.8236852     t=   658921.5
Qu     162436 E=     -403.9150393675 steps=  402 RMS= 0.94575E-03 Markov E=    -408.8236823     t=   658922.7
Qu     162437 E=     -408.8236829656 steps=  457 RMS= 0.97867E-03 Markov E=    -408.8236823     t=   658924.1
Qu     162438 E=     -398.5481693630 steps=  759 RMS= 0.88586E-03 Markov E=    -408.8236830     t=   658927.1
Qu     162439 E=     -394.3702087106 steps=  648 RMS= 0.97773E-03 Markov E=    -408.8236830     t=   658929.6
Qu     162440 E=     -389.5080446560 steps=  469 RMS= 0.96524E-03 Markov E=    -408.8236830     t=   658931.1
Qu     162441 E=     -400.2505208482 steps=  611 RMS= 0.86471E-03 Markov E=    -408.8236830     t=   658933.3
Qu     162442 E=     -394.3701979359 steps=  758 RMS= 0.73536E-03 Markov E=    -408.8236830     t=   658936.4
Qu     162443 E=     -394.3701779633 steps=  794 RMS= 0.87900E-03 Markov E=    -408.8236830     t=   658939.6
Qu     162444 E=     -393.2236123071 steps=  810 RMS= 0.88970E-03 Markov E=    -408.8236830     t=   658942.9
Qu     162445 E=     -408.8236986508 steps=  591 RMS= 0.79295E-03 Markov E=    -408.8236830     t=   658945.1
Qu     162446 E=     -398.3004710885 steps=  685 RMS= 0.99093E-03 Markov E=    -408.8236987     t=   658947.7
Qu     162447 E=     -399.9315019901 steps=  526 RMS= 0.95844E-03 Markov E=    -408.8236987     t=   658949.6
Qu     162448 E=     -396.5832700150 steps=  736 RMS= 0.89273E-03 Markov E=    -408.8236987     t=   658952.6
Qu     162449 E=     -399.7899716227 steps=  466 RMS= 0.72305E-03 Markov E=    -408.8236987     t=   658954.1
Qu     162450 E=     -398.3215437714 steps=  756 RMS= 0.50832E-03 Markov E=    -408.8236987     t=   658957.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     162451 E=     -408.8236879217 steps=  394 RMS= 0.98585E-03 Markov E=    -408.8236987     t=   658958.3
Qu     162452 E=     -408.8236735130 steps=  406 RMS= 0.98578E-03 Markov E=    -408.8236879     t=   658959.5
Qu     162453 E=     -397.0701394660 steps=  885 RMS= 0.77497E-03 Markov E=    -408.8236735     t=   658963.1
Qu     162454 E=     -408.8241332566 steps=  758 RMS= 0.69329E-03 Markov E=    -408.8236735     t=   658966.2
Qu     162455 E=     -408.8236921022 steps=  483 RMS= 0.95239E-03 Markov E=    -408.8241333     t=   658967.8
Qu     162456 E=     -408.8236886530 steps=  430 RMS= 0.99507E-03 Markov E=    -408.8236921     t=   658969.2
Qu     162457 E=     -404.5443981664 steps=  455 RMS= 0.72069E-03 Markov E=    -408.8236887     t=   658970.7
Qu     162458 E=     -385.6621926934 steps=  869 RMS= 0.57516E-03 Markov E=    -408.8236887     t=   658974.2
Qu     162459 E=     -400.4819968862 steps=  516 RMS= 0.97583E-03 Markov E=    -408.8236887     t=   658976.0
Qu     162460 E=     -392.2016132346 steps=  708 RMS= 0.97067E-03 Markov E=    -408.8236887     t=   658978.9
Qu     162461 E=     -398.2966167812 steps= 1075 RMS= 0.82474E-03 Markov E=    -408.8236887     t=   658983.5
Qu     162462 E=     -408.8236737725 steps=  470 RMS= 0.98898E-03 Markov E=    -408.8236887     t=   658985.1
Qu     162463 E=     -398.3215022372 steps=  437 RMS= 0.90712E-03 Markov E=    -408.8236738     t=   658986.4
Qu     162464 E=     -408.8236778011 steps=  390 RMS= 0.82745E-03 Markov E=    -408.8236738     t=   658987.6
Qu     162465 E=     -374.2598621915 steps= 1060 RMS= 0.85516E-03 Markov E=    -408.8236778     t=   658992.0
Qu     162466 E=     -398.3214864603 steps=  426 RMS= 0.96547E-03 Markov E=    -408.8236778     t=   658993.3
Qu     162467 E=     -389.7188542824 steps=  864 RMS= 0.71075E-03 Markov E=    -408.8236778     t=   658996.8
Qu     162468 E=     -392.8294081957 steps=  593 RMS= 0.93033E-03 Markov E=    -408.8236778     t=   658999.1
Qu     162469 E=     -408.8236873465 steps=  460 RMS= 0.76289E-03 Markov E=    -408.8236778     t=   659000.5
Qu     162470 E=     -390.9865549154 steps=  615 RMS= 0.97182E-03 Markov E=    -408.8236873     t=   659002.9
Qu     162471 E=     -393.2627232177 steps=  493 RMS= 0.90652E-03 Markov E=    -408.8236873     t=   659004.6
Qu     162472 E=     -408.8236695063 steps=  306 RMS= 0.99587E-03 Markov E=    -408.8236873     t=   659005.4
Qu     162473 E=     -388.6903120120 steps=  446 RMS= 0.96574E-03 Markov E=    -408.8236695     t=   659006.8
Qu     162474 E=     -408.8236821928 steps=  335 RMS= 0.97536E-03 Markov E=    -408.8236695     t=   659007.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162475  did not converge
Qu     162475 E=   418145.5672842775 steps= 8764 RMS= 0.33111E-02 Markov E=    -408.8236822     t=   659056.2
Qu     162476 E=     -400.2505317111 steps=  660 RMS= 0.99699E-03 Markov E=    -408.8236822     t=   659058.7
Qu     162477 E=     -408.8236827240 steps=  301 RMS= 0.97008E-03 Markov E=    -408.8236822     t=   659059.5
Qu     162478 E=     -394.3702736600 steps=  743 RMS= 0.98574E-03 Markov E=    -408.8236827     t=   659062.5
Qu     162479 E=     -397.4447819000 steps=  622 RMS= 0.88075E-03 Markov E=    -408.8236827     t=   659064.9
Qu     162480 E=     -386.3856953875 steps=  581 RMS= 0.95059E-03 Markov E=    -408.8236827     t=   659067.0
Qu     162481 E=     -392.6438977868 steps=  540 RMS= 0.91423E-03 Markov E=    -408.8236827     t=   659068.9
Qu     162482 E=     -393.6502768404 steps=  693 RMS= 0.96387E-03 Markov E=    -408.8236827     t=   659071.6
Qu     162483 E=     -408.8237025332 steps=  388 RMS= 0.86479E-03 Markov E=    -408.8236827     t=   659072.7
Qu     162484 E=     -394.3702310486 steps=  570 RMS= 0.70027E-03 Markov E=    -408.8237025     t=   659074.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162485  did not converge
Qu     162485 E=  1027850.2675421140 steps= 7994 RMS= 0.18475E-01 Markov E=    -408.8237025     t=   659119.2
Qu     162486 E=     -390.9069891946 steps= 1044 RMS= 0.95678E-03 Markov E=    -408.8237025     t=   659123.8
Qu     162487 E=     -396.1720422886 steps=  583 RMS= 0.80190E-03 Markov E=    -408.8237025     t=   659125.9
Qu     162488 E=     -398.3214750798 steps=  404 RMS= 0.98080E-03 Markov E=    -408.8237025     t=   659127.1
Qu     162489 E=     -400.2504711686 steps=  760 RMS= 0.88199E-03 Markov E=    -408.8237025     t=   659130.2
Qu     162490 E=     -400.2504539003 steps=  769 RMS= 0.85140E-03 Markov E=    -408.8237025     t=   659133.4
Qu     162491 E=     -408.8237050171 steps=  700 RMS= 0.62435E-03 Markov E=    -408.8237025     t=   659136.3
Qu     162492 E=     -399.9314755778 steps=  624 RMS= 0.76727E-03 Markov E=    -408.8237050     t=   659138.6
Qu     162493 E=     -401.0052144035 steps=  468 RMS= 0.98255E-03 Markov E=    -408.8237050     t=   659140.2
Qu     162494 E=     -393.2600300408 steps= 1046 RMS= 0.96639E-03 Markov E=    -408.8237050     t=   659144.7
Qu     162495 E=     -408.8236788543 steps=  316 RMS= 0.88268E-03 Markov E=    -408.8237050     t=   659145.6
Qu     162496 E=     -400.2505057026 steps=  409 RMS= 0.99424E-03 Markov E=    -408.8236789     t=   659146.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162497  did not converge
Qu     162497 E=   418586.4035735895 steps= 6010 RMS= 0.11626E-01 Markov E=    -408.8236789     t=   659178.8
Qu     162498 E=     -398.4103919908 steps=  504 RMS= 0.96132E-03 Markov E=    -408.8236789     t=   659180.5
Qu     162499 E=     -399.3279037623 steps=  516 RMS= 0.86459E-03 Markov E=    -408.8236789     t=   659182.2
Qu     162500 E=     -393.2371755827 steps=  513 RMS= 0.67415E-03 Markov E=    -408.8236789     t=   659184.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     162501 E=     -398.1571769378 steps=  444 RMS= 0.96698E-03 Markov E=    -408.8236789     t=   659185.5
Qu     162502 E=     -390.5752474477 steps=  393 RMS= 0.97777E-03 Markov E=    -408.8236789     t=   659186.6
Qu     162503 E=     -398.3214766064 steps=  380 RMS= 0.92561E-03 Markov E=    -408.8236789     t=   659187.8
Qu     162504 E=     -400.2504745746 steps=  489 RMS= 0.98971E-03 Markov E=    -408.8236789     t=   659189.4
Qu     162505 E=     -398.4596408457 steps=  850 RMS= 0.79756E-03 Markov E=    -408.8236789     t=   659192.7
Qu     162506 E=     -408.6188848146 steps=  833 RMS= 0.95622E-03 Markov E=    -408.8236789     t=   659196.2
Qu     162507 E=     -389.6918280469 steps=  450 RMS= 0.70652E-03 Markov E=    -408.6188848     t=   659197.6
Qu     162508 E=     -400.1617314636 steps=  324 RMS= 0.98380E-03 Markov E=    -408.6188848     t=   659198.5
Qu     162509 E=     -407.5119364936 steps=  388 RMS= 0.99703E-03 Markov E=    -408.6188848     t=   659199.6
Qu     162510 E=     -400.1617281796 steps=  420 RMS= 0.95719E-03 Markov E=    -408.6188848     t=   659200.9
Qu     162511 E=     -397.7269679253 steps=  579 RMS= 0.92294E-03 Markov E=    -408.6188848     t=   659203.1
Qu     162512 E=     -407.5118956779 steps=  348 RMS= 0.96802E-03 Markov E=    -408.6188848     t=   659204.0
Qu     162513 E=     -397.7269258559 steps=  373 RMS= 0.99319E-03 Markov E=    -408.6188848     t=   659205.1
Qu     162514 E=     -393.9663497759 steps=  511 RMS= 0.99798E-03 Markov E=    -408.6188848     t=   659206.9
Qu     162515 E=     -399.7865388654 steps=  444 RMS= 0.53341E-03 Markov E=    -408.6188848     t=   659208.3
Qu     162516 E=     -375.7775003047 steps=  623 RMS= 0.82078E-03 Markov E=    -408.6188848     t=   659210.7
Qu     162517 E=     -400.1617299789 steps=  471 RMS= 0.94150E-03 Markov E=    -408.6188848     t=   659212.2
Qu     162518 E=     -374.4768621712 steps=  791 RMS= 0.83487E-03 Markov E=    -408.6188848     t=   659215.4
Qu     162519 E=     -407.5118974068 steps=  343 RMS= 0.88313E-03 Markov E=    -408.6188848     t=   659216.4
Qu     162520 E=     -406.6769053761 steps=  390 RMS= 0.98295E-03 Markov E=    -408.6188848     t=   659217.5
Qu     162521 E=     -392.7077979406 steps=  544 RMS= 0.91409E-03 Markov E=    -408.6188848     t=   659219.5
Qu     162522 E=     -407.5119200636 steps=  312 RMS= 0.85110E-03 Markov E=    -408.6188848     t=   659220.3
Qu     162523 E=     -381.5968371171 steps=  584 RMS= 0.98792E-03 Markov E=    -407.5119201     t=   659222.4
Qu     162524 E=     -393.2268106292 steps=  828 RMS= 0.72281E-03 Markov E=    -407.5119201     t=   659225.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162525  did not converge
Qu     162525 E=   407368.4499675705 steps= 4999 RMS= 0.90857E-02 Markov E=    -407.5119201     t=   659252.7
Qu     162526 E=     -407.5119260728 steps=  434 RMS= 0.95783E-03 Markov E=    -407.5119201     t=   659254.1
Qu     162527 E=     -393.6876516999 steps=  596 RMS= 0.92010E-03 Markov E=    -407.5119261     t=   659256.3
WARNING - Quench  162528  did not converge
Qu     162528 E=   971904.8988720470 steps=10000 RMS=  3.1961     Markov E=    -407.5119261     t=   659310.8
Qu     162529 E=     -402.1523575880 steps=  469 RMS= 0.88587E-03 Markov E=    -407.5119261     t=   659312.4
Qu     162530 E=     -407.5118989179 steps=  436 RMS= 0.98858E-03 Markov E=    -407.5119261     t=   659313.7
Qu     162531 E=     -395.4890942951 steps=  403 RMS= 0.86964E-03 Markov E=    -407.5118989     t=   659314.9
Qu     162532 E=     -397.7269530013 steps=  399 RMS= 0.85096E-03 Markov E=    -407.5118989     t=   659316.1
Qu     162533 E=     -397.7269791257 steps=  410 RMS= 0.94412E-03 Markov E=    -407.5118989     t=   659317.3
Qu     162534 E=     -400.1617529476 steps=  514 RMS= 0.96035E-03 Markov E=    -407.5118989     t=   659319.1
Qu     162535 E=     -407.5119343957 steps=  456 RMS= 0.80274E-03 Markov E=    -407.5118989     t=   659320.6
Qu     162536 E=     -407.5119308827 steps=  356 RMS= 0.93037E-03 Markov E=    -407.5119344     t=   659321.6
Qu     162537 E=     -394.2712643437 steps=  446 RMS= 0.99051E-03 Markov E=    -407.5119309     t=   659323.0
Qu     162538 E=     2970.6371318546 steps=  468 RMS= 0.92619E-03 Markov E=    -407.5119309     t=   659324.6
Qu     162539 E=     2933.6848985993 steps=  658 RMS= 0.98525E-03 Markov E=    -407.5119309     t=   659327.1
Qu     162540 E=     -395.9838233434 steps=  582 RMS= 0.93116E-03 Markov E=    -407.5119309     t=   659329.2
Qu     162541 E=     -400.1617439689 steps=  379 RMS= 0.95560E-03 Markov E=    -407.5119309     t=   659330.4
Qu     162542 E=     -385.9146422834 steps=  523 RMS= 0.88579E-03 Markov E=    -407.5119309     t=   659332.2
Qu     162543 E=     -394.4814147049 steps=  818 RMS= 0.70080E-03 Markov E=    -407.5119309     t=   659335.6
Qu     162544 E=     -400.1617439783 steps=  418 RMS= 0.97667E-03 Markov E=    -407.5119309     t=   659336.9
Qu     162545 E=     -400.1617504547 steps=  619 RMS= 0.92535E-03 Markov E=    -407.5119309     t=   659339.2
Qu     162546 E=     2086.3249792149 steps=  654 RMS= 0.84217E-03 Markov E=    -407.5119309     t=   659341.7
Qu     162547 E=     -391.9005268408 steps=  845 RMS= 0.32352E-03 Markov E=    -407.5119309     t=   659345.3
Qu     162548 E=     -407.5160318595 steps=  435 RMS= 0.91872E-03 Markov E=    -407.5119309     t=   659346.7
Qu     162549 E=     -397.5892746484 steps=  561 RMS= 0.86685E-03 Markov E=    -407.5160319     t=   659348.7
Qu     162550 E=     -406.6769006674 steps=  414 RMS= 0.91223E-03 Markov E=    -407.5160319     t=   659350.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     162551 E=     -406.6769040460 steps=  276 RMS= 0.87363E-03 Markov E=    -406.6769007     t=   659350.7
Qu     162552 E=     -393.9209040834 steps=  718 RMS= 0.97679E-03 Markov E=    -406.6769040     t=   659353.6
Qu     162553 E=     -406.6768790429 steps=  333 RMS= 0.97141E-03 Markov E=    -406.6769040     t=   659354.5
Qu     162554 E=     -406.6768726177 steps=  329 RMS= 0.95959E-03 Markov E=    -406.6768790     t=   659355.5
Qu     162555 E=     -400.1972609709 steps=  723 RMS= 0.87862E-03 Markov E=    -406.6768726     t=   659358.3
Qu     162556 E=     -406.6769114250 steps=  367 RMS= 0.75714E-03 Markov E=    -406.6768726     t=   659359.4
Qu     162557 E=     -397.1006559003 steps=  379 RMS= 0.96751E-03 Markov E=    -406.6769114     t=   659360.5
Qu     162558 E=     -406.6769202900 steps=  417 RMS= 0.92615E-03 Markov E=    -406.6769114     t=   659361.8
Qu     162559 E=     -406.6769074027 steps=  452 RMS= 0.90327E-03 Markov E=    -406.6769203     t=   659363.3
Qu     162560 E=     -393.2268701417 steps=  700 RMS= 0.88333E-03 Markov E=    -406.6769074     t=   659366.0
Qu     162561 E=     -406.6769054614 steps=  390 RMS= 0.76268E-03 Markov E=    -406.6769074     t=   659367.2
Qu     162562 E=     -400.1191196323 steps=  406 RMS= 0.85956E-03 Markov E=    -406.6769055     t=   659368.5
Qu     162563 E=     -393.2268544533 steps=  694 RMS= 0.75585E-03 Markov E=    -406.6769055     t=   659371.2
Qu     162564 E=     -390.8289098774 steps=  743 RMS= 0.93006E-03 Markov E=    -406.6769055     t=   659374.2
Qu     162565 E=     -407.5119291071 steps=  476 RMS= 0.95082E-03 Markov E=    -406.6769055     t=   659375.7
Qu     162566 E=     -407.5119269236 steps=  389 RMS= 0.97470E-03 Markov E=    -407.5119291     t=   659376.9
Qu     162567 E=     -400.1617414919 steps=  515 RMS= 0.77338E-03 Markov E=    -407.5119269     t=   659378.6
Qu     162568 E=     -407.5119187319 steps=  651 RMS= 0.90248E-03 Markov E=    -407.5119269     t=   659381.1
Qu     162569 E=     -394.0367874672 steps=  757 RMS= 0.99429E-03 Markov E=    -407.5119187     t=   659384.2
Qu     162570 E=     -400.1617293231 steps=  395 RMS= 0.99350E-03 Markov E=    -407.5119187     t=   659385.4
Qu     162571 E=     -407.5323483286 steps=  862 RMS= 0.90667E-03 Markov E=    -407.5119187     t=   659388.9
Qu     162572 E=     -397.7269388904 steps=  380 RMS= 0.86906E-03 Markov E=    -407.5323483     t=   659390.0
Qu     162573 E=     -400.1617479328 steps=  676 RMS= 0.66892E-03 Markov E=    -407.5323483     t=   659392.7
Qu     162574 E=     -400.1617630857 steps=  559 RMS= 0.94442E-03 Markov E=    -407.5323483     t=   659394.7
Qu     162575 E=     -400.1617509045 steps=  404 RMS= 0.99148E-03 Markov E=    -407.5323483     t=   659395.9
Qu     162576 E=     -400.1617436052 steps=  584 RMS= 0.98500E-03 Markov E=    -407.5323483     t=   659398.0
Qu     162577 E=     -397.7269178513 steps=  419 RMS= 0.98610E-03 Markov E=    -407.5323483     t=   659399.3
Qu     162578 E=     -397.1006666875 steps=  484 RMS= 0.87411E-03 Markov E=    -407.5323483     t=   659400.9
Qu     162579 E=     -407.5119097298 steps=  357 RMS= 0.87733E-03 Markov E=    -407.5323483     t=   659401.9
Qu     162580 E=     -407.5119133891 steps=  670 RMS= 0.91991E-03 Markov E=    -407.5119097     t=   659404.5
Qu     162581 E=     -399.7827656444 steps=  410 RMS= 0.85721E-03 Markov E=    -407.5119134     t=   659405.7
Qu     162582 E=     -400.1639682600 steps=  852 RMS= 0.92649E-03 Markov E=    -407.5119134     t=   659409.3
Qu     162583 E=     -389.6832277141 steps=  777 RMS= 0.99868E-03 Markov E=    -407.5119134     t=   659412.4
Qu     162584 E=     -387.3425378724 steps=  796 RMS= 0.67801E-03 Markov E=    -407.5119134     t=   659415.8
Qu     162585 E=     -400.1617935331 steps=  581 RMS= 0.94518E-03 Markov E=    -407.5119134     t=   659417.9
Qu     162586 E=     -400.1775640059 steps=  646 RMS= 0.91394E-03 Markov E=    -407.5119134     t=   659420.3
Qu     162587 E=     -400.1617453468 steps=  626 RMS= 0.95886E-03 Markov E=    -407.5119134     t=   659422.7
Qu     162588 E=     -407.8114745444 steps=  402 RMS= 0.83318E-03 Markov E=    -407.5119134     t=   659423.9
Qu     162589 E=     -402.3748183461 steps=  703 RMS= 0.92153E-03 Markov E=    -407.8114745     t=   659426.7
Qu     162590 E=     -390.5617119068 steps=  524 RMS= 0.92404E-03 Markov E=    -407.8114745     t=   659428.6
Qu     162591 E=     -399.4551137532 steps=  975 RMS= 0.76679E-03 Markov E=    -407.8114745     t=   659432.8
Qu     162592 E=     -407.8114511977 steps=  337 RMS= 0.99701E-03 Markov E=    -407.8114745     t=   659433.7
Qu     162593 E=     -400.1191107351 steps=  417 RMS= 0.92225E-03 Markov E=    -407.8114512     t=   659435.0
Qu     162594 E=     -400.1190992722 steps=  466 RMS= 0.99329E-03 Markov E=    -407.8114512     t=   659436.5
Qu     162595 E=     -397.1006892832 steps=  407 RMS= 0.83362E-03 Markov E=    -407.8114512     t=   659437.8
Qu     162596 E=     -407.8114291511 steps=  333 RMS= 0.82514E-03 Markov E=    -407.8114512     t=   659438.7
Qu     162597 E=     -407.8114530816 steps=  341 RMS= 0.79824E-03 Markov E=    -407.8114292     t=   659439.6
Qu     162598 E=   407372.6813255037 steps= 6370 RMS= 0.84226E-03 Markov E=    -407.8114531     t=   659474.4
Qu     162599 E=     -399.3339537912 steps=  358 RMS= 0.99157E-03 Markov E=    -407.8114531     t=   659475.4
Qu     162600 E=     -407.8114606224 steps=  416 RMS= 0.94653E-03 Markov E=    -407.8114531     t=   659476.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     162601 E=     2097.9229321533 steps=  749 RMS= 0.88200E-03 Markov E=    -407.8114606     t=   659480.3
Qu     162602 E=     -403.0056058832 steps=  618 RMS= 0.62631E-03 Markov E=    -407.8114606     t=   659482.7
Qu     162603 E=     -400.1191245910 steps=  526 RMS= 0.95285E-03 Markov E=    -407.8114606     t=   659484.6
Qu     162604 E=     -407.8114561486 steps=  354 RMS= 0.92560E-03 Markov E=    -407.8114606     t=   659485.6
Qu     162605 E=     -399.3340121829 steps=  755 RMS= 0.62160E-03 Markov E=    -407.8114561     t=   659488.6
Qu     162606 E=     3317.8210690671 steps=  969 RMS= 0.90674E-03 Markov E=    -407.8114561     t=   659492.9
Qu     162607 E=     -399.3339660627 steps=  682 RMS= 0.76390E-03 Markov E=    -407.8114561     t=   659495.6
Qu     162608 E=     -385.0605004458 steps=  655 RMS= 0.88874E-03 Markov E=    -407.8114561     t=   659498.2
Qu     162609 E=     -400.1191094056 steps=  476 RMS= 0.82808E-03 Markov E=    -407.8114561     t=   659499.7
Qu     162610 E=     -399.3339374161 steps=  613 RMS= 0.73730E-03 Markov E=    -407.8114561     t=   659502.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162611  did not converge
Qu     162611 E=   418580.0720062508 steps= 7969 RMS= 0.20450E-02 Markov E=    -407.8114561     t=   659546.0
Qu     162612 E=     -407.8114666430 steps=  425 RMS= 0.93958E-03 Markov E=    -407.8114561     t=   659547.3
Qu     162613 E=     -400.2816612419 steps=  762 RMS= 0.96993E-03 Markov E=    -407.8114666     t=   659550.4
Qu     162614 E=     -399.3339773816 steps=  748 RMS= 0.94056E-03 Markov E=    -407.8114666     t=   659553.5
Qu     162615 E=     -407.8114557632 steps=  336 RMS= 0.82994E-03 Markov E=    -407.8114666     t=   659554.4
Qu     162616 E=     -400.1190732250 steps=  431 RMS= 0.86162E-03 Markov E=    -407.8114558     t=   659555.8
Qu     162617 E=     -397.1006745624 steps=  443 RMS= 0.85068E-03 Markov E=    -407.8114558     t=   659557.2
Qu     162618 E=     -407.8114503962 steps=  318 RMS= 0.81268E-03 Markov E=    -407.8114558     t=   659558.0
Qu     162619 E=     -407.8114465811 steps=  418 RMS= 0.94088E-03 Markov E=    -407.8114504     t=   659559.3
Qu     162620 E=     -407.8136867454 steps=  817 RMS= 0.92861E-03 Markov E=    -407.8114466     t=   659562.7
Qu     162621 E=     -394.9047313602 steps=  516 RMS= 0.86693E-03 Markov E=    -407.8136867     t=   659564.5
Qu     162622 E=     -407.8114776719 steps=  338 RMS= 0.68164E-03 Markov E=    -407.8136867     t=   659565.4
Qu     162623 E=     -400.1617494315 steps=  498 RMS= 0.73238E-03 Markov E=    -407.8114777     t=   659567.1
Qu     162624 E=     -393.1537862255 steps=  411 RMS= 0.99220E-03 Markov E=    -407.8114777     t=   659568.4
Qu     162625 E=     -400.1191262444 steps=  512 RMS= 0.67068E-03 Markov E=    -407.8114777     t=   659570.2
Qu     162626 E=     -400.1190871714 steps=  533 RMS= 0.91793E-03 Markov E=    -407.8114777     t=   659572.1
Qu     162627 E=     -407.8114385465 steps=  401 RMS= 0.92882E-03 Markov E=    -407.8114777     t=   659573.3
Qu     162628 E=     -400.1191288177 steps=  463 RMS= 0.71173E-03 Markov E=    -407.8114385     t=   659574.8
WARNING - Quench  162629  did not converge
Qu     162629 E=  2740817.6308180390 steps=10000 RMS=  4.3525     Markov E=    -407.8114385     t=   659629.7
Qu     162630 E=     -400.1549575370 steps=  642 RMS= 0.75824E-03 Markov E=    -407.8114385     t=   659632.1
Qu     162631 E=     -399.5224439244 steps=  746 RMS= 0.93783E-03 Markov E=    -407.8114385     t=   659635.0
Qu     162632 E=     -398.4473933442 steps=  650 RMS= 0.92001E-03 Markov E=    -407.8114385     t=   659637.5
Qu     162633 E=     -407.8114685673 steps=  316 RMS= 0.90148E-03 Markov E=    -407.8114385     t=   659638.4
Qu     162634 E=     -407.8114499620 steps=  267 RMS= 0.92582E-03 Markov E=    -407.8114686     t=   659639.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162635  did not converge
Qu     162635 E=  2258143.8271459770 steps= 7669 RMS= 0.64568E-01 Markov E=    -407.8114500     t=   659680.3
Qu     162636 E=     -399.6150142407 steps=  437 RMS= 0.97895E-03 Markov E=    -407.8114500     t=   659681.7
Qu     162637 E=     -399.4894499752 steps=  774 RMS= 0.91317E-03 Markov E=    -407.8114500     t=   659684.8
Qu     162638 E=     -399.3339725259 steps=  872 RMS= 0.78520E-03 Markov E=    -407.8114500     t=   659688.5
Qu     162639 E=     -407.8114618148 steps=  312 RMS= 0.74378E-03 Markov E=    -407.8114500     t=   659689.4
Qu     162640 E=     -400.1193175888 steps=  641 RMS= 0.75620E-03 Markov E=    -407.8114618     t=   659691.8
Qu     162641 E=     -392.5343499602 steps=  748 RMS= 0.75493E-03 Markov E=    -407.8114618     t=   659694.9
Qu     162642 E=     -399.3337322726 steps=  773 RMS= 0.76949E-03 Markov E=    -407.8114618     t=   659698.0
Qu     162643 E=     -400.1617262652 steps=  762 RMS= 0.61530E-03 Markov E=    -407.8114618     t=   659701.2
Qu     162644 E=     -403.0055892714 steps=  793 RMS= 0.84459E-03 Markov E=    -407.8114618     t=   659704.5
Qu     162645 E=     -399.3339639817 steps=  400 RMS= 0.97857E-03 Markov E=    -407.8114618     t=   659705.7
Qu     162646 E=     -400.1191146278 steps=  386 RMS= 0.80603E-03 Markov E=    -407.8114618     t=   659706.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162647  did not converge
Qu     162647 E=  1644854.5000640700 steps= 6579 RMS= 0.10093E-01 Markov E=    -407.8114618     t=   659743.1
Qu     162648 E=     -407.8114824788 steps=  351 RMS= 0.70093E-03 Markov E=    -407.8114618     t=   659744.1
Qu     162649 E=     -399.4361887041 steps=  929 RMS= 0.86904E-03 Markov E=    -407.8114825     t=   659748.1
Qu     162650 E=     -402.3748058736 steps=  668 RMS= 0.89491E-03 Markov E=    -407.8114825     t=   659750.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     162651 E=     -407.8114750429 steps=  377 RMS= 0.89478E-03 Markov E=    -407.8114825     t=   659751.8
Qu     162652 E=     -407.8114610534 steps=  322 RMS= 0.89686E-03 Markov E=    -407.8114750     t=   659752.7
Qu     162653 E=     -399.3339620049 steps=  545 RMS= 0.94298E-03 Markov E=    -407.8114611     t=   659754.7
Qu     162654 E=     -400.1190651739 steps=  385 RMS= 0.86109E-03 Markov E=    -407.8114611     t=   659755.8
Qu     162655 E=     -407.8114832059 steps=  331 RMS= 0.76874E-03 Markov E=    -407.8114611     t=   659756.7
Qu     162656 E=     -387.2837269848 steps=  520 RMS= 0.99031E-03 Markov E=    -407.8114832     t=   659758.5
Qu     162657 E=     -389.7461738286 steps=  656 RMS= 0.81496E-03 Markov E=    -407.8114832     t=   659761.1
Qu     162658 E=     -407.8114344072 steps=  337 RMS= 0.92465E-03 Markov E=    -407.8114832     t=   659762.0
Qu     162659 E=     -400.1616998650 steps=  652 RMS= 0.90519E-03 Markov E=    -407.8114344     t=   659764.6
Qu     162660 E=     -403.4207676458 steps=  457 RMS= 0.92105E-03 Markov E=    -407.8114344     t=   659766.1
Qu     162661 E=     -391.0923941069 steps=  553 RMS= 0.86772E-03 Markov E=    -407.8114344     t=   659768.1
Qu     162662 E=     -407.8114659365 steps=  386 RMS= 0.92662E-03 Markov E=    -407.8114344     t=   659769.2
Qu     162663 E=     -407.5119168130 steps=  681 RMS= 0.87561E-03 Markov E=    -407.8114659     t=   659771.9
Qu     162664 E=     -407.5119008839 steps=  366 RMS= 0.98320E-03 Markov E=    -407.5119168     t=   659773.0
Qu     162665 E=     -393.9209723119 steps=  690 RMS= 0.86959E-03 Markov E=    -407.5119009     t=   659775.7
Qu     162666 E=     2171.5632456029 steps=  897 RMS= 0.55160E-03 Markov E=    -407.5119009     t=   659779.3
Qu     162667 E=     -390.9490154919 steps=  466 RMS= 0.99155E-03 Markov E=    -407.5119009     t=   659780.9
Qu     162668 E=     -393.9209246383 steps=  594 RMS= 0.92217E-03 Markov E=    -407.5119009     t=   659783.1
Qu     162669 E=     -407.5118909655 steps=  309 RMS= 0.79531E-03 Markov E=    -407.5119009     t=   659783.9
Qu     162670 E=     -407.5119161568 steps=  316 RMS= 0.86758E-03 Markov E=    -407.5118910     t=   659784.7
Qu     162671 E=     -407.5118848839 steps=  310 RMS= 0.95009E-03 Markov E=    -407.5119162     t=   659785.6
Qu     162672 E=     -389.2106757863 steps=  688 RMS= 0.88583E-03 Markov E=    -407.5118849     t=   659788.3
Qu     162673 E=     -385.3700545848 steps=  720 RMS= 0.84370E-03 Markov E=    -407.5118849     t=   659791.2
Qu     162674 E=     -394.0869835799 steps=  754 RMS= 0.71684E-03 Markov E=    -407.5118849     t=   659794.3
Qu     162675 E=     -407.5119323448 steps=  393 RMS= 0.89121E-03 Markov E=    -407.5118849     t=   659795.4
Qu     162676 E=     -397.7269591754 steps=  310 RMS= 0.84680E-03 Markov E=    -407.5119323     t=   659796.3
Qu     162677 E=     -400.1617197632 steps=  371 RMS= 0.82411E-03 Markov E=    -407.5119323     t=   659797.3
Qu     162678 E=     -400.1617489948 steps=  615 RMS= 0.85521E-03 Markov E=    -407.5119323     t=   659799.7
Qu     162679 E=     -394.0547855708 steps=  698 RMS= 0.81106E-03 Markov E=    -407.5119323     t=   659802.4
Qu     162680 E=     -407.5118940267 steps=  336 RMS= 0.91924E-03 Markov E=    -407.5119323     t=   659803.3
Qu     162681 E=     -400.2547203233 steps=  490 RMS= 0.95248E-03 Markov E=    -407.5118940     t=   659805.0
Qu     162682 E=     -400.1617359139 steps=  370 RMS= 0.86670E-03 Markov E=    -407.5118940     t=   659806.0
Qu     162683 E=     -397.0223841792 steps=  693 RMS= 0.83980E-03 Markov E=    -407.5118940     t=   659808.8
Qu     162684 E=     -388.6062097758 steps=  830 RMS= 0.80378E-03 Markov E=    -407.5118940     t=   659812.4
Qu     162685 E=     -400.1617570858 steps=  561 RMS= 0.60200E-03 Markov E=    -407.5118940     t=   659814.4
Qu     162686 E=     -407.5119371109 steps=  577 RMS= 0.86639E-03 Markov E=    -407.5118940     t=   659816.5
Qu     162687 E=     -400.1617475796 steps=  488 RMS= 0.91568E-03 Markov E=    -407.5119371     t=   659818.1
WARNING - Quench  162688  did not converge
Qu     162688 E=   971910.4585944737 steps=10000 RMS=  1.0292     Markov E=    -407.5119371     t=   659872.6
Qu     162689 E=     -391.1835171702 steps=  709 RMS= 0.92224E-03 Markov E=    -407.5119371     t=   659875.5
Qu     162690 E=     -400.1617427282 steps=  589 RMS= 0.83767E-03 Markov E=    -407.5119371     t=   659877.7
Qu     162691 E=     -405.9868172783 steps=  794 RMS= 0.96508E-03 Markov E=    -407.5119371     t=   659881.0
Qu     162692 E=     -405.9866375055 steps=  870 RMS= 0.83035E-03 Markov E=    -405.9868173     t=   659884.8
Qu     162693 E=     -400.3363776646 steps=  888 RMS= 0.80948E-03 Markov E=    -405.9866375     t=   659888.5
Qu     162694 E=     -397.5568147707 steps=  591 RMS= 0.98966E-03 Markov E=    -405.9866375     t=   659890.7
Qu     162695 E=     -405.9868422661 steps=  579 RMS= 0.98910E-03 Markov E=    -405.9866375     t=   659892.9
Qu     162696 E=     -375.5355262544 steps=  884 RMS= 0.74724E-03 Markov E=    -405.9868423     t=   659896.5
Qu     162697 E=     -405.9868820093 steps=  801 RMS= 0.78233E-03 Markov E=    -405.9868423     t=   659899.9
Qu     162698 E=     -393.8836960193 steps=  712 RMS= 0.90875E-03 Markov E=    -405.9868820     t=   659902.7
Qu     162699 E=     -388.7753525487 steps=  815 RMS= 0.80296E-03 Markov E=    -405.9868820     t=   659906.1
Qu     162700 E=     -383.8628456765 steps=  484 RMS= 0.87681E-03 Markov E=    -405.9868820     t=   659907.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     162701 E=     -399.3282507794 steps=  512 RMS= 0.98310E-03 Markov E=    -405.9868820     t=   659909.5
Qu     162702 E=     -405.9868622197 steps=  357 RMS= 0.82110E-03 Markov E=    -405.9868820     t=   659910.5
Qu     162703 E=     -397.0219469319 steps=  380 RMS= 0.98690E-03 Markov E=    -405.9868622     t=   659911.6
Qu     162704 E=     -397.5568581976 steps=  451 RMS= 0.83837E-03 Markov E=    -405.9868622     t=   659913.0
Qu     162705 E=     -405.9868520737 steps=  632 RMS= 0.99927E-03 Markov E=    -405.9868622     t=   659915.5
Qu     162706 E=     -400.9198257617 steps=  630 RMS= 0.90715E-03 Markov E=    -405.9868521     t=   659917.9
Qu     162707 E=     -386.0867320977 steps=  512 RMS= 0.88333E-03 Markov E=    -405.9868521     t=   659919.6
Qu     162708 E=     -387.6438901981 steps=  847 RMS= 0.76853E-03 Markov E=    -405.9868521     t=   659923.1
Qu     162709 E=     -405.9868684066 steps=  426 RMS= 0.90279E-03 Markov E=    -405.9868521     t=   659924.4
Qu     162710 E=     -405.9868608279 steps=  311 RMS= 0.85207E-03 Markov E=    -405.9868684     t=   659925.2
Qu     162711 E=     -394.5407541185 steps=  755 RMS= 0.98843E-03 Markov E=    -405.9868608     t=   659928.3
Qu     162712 E=     -405.9868655964 steps=  604 RMS= 0.85820E-03 Markov E=    -405.9868608     t=   659930.5
Qu     162713 E=     -396.2288061312 steps=  517 RMS= 0.90119E-03 Markov E=    -405.9868656     t=   659932.3
Qu     162714 E=     -393.4881921081 steps=  705 RMS= 0.88197E-03 Markov E=    -405.9868656     t=   659935.2
Qu     162715 E=     -387.6793448919 steps=  651 RMS= 0.85516E-03 Markov E=    -405.9868656     t=   659937.6
Qu     162716 E=     -392.6932849965 steps=  745 RMS= 0.93922E-03 Markov E=    -405.9868656     t=   659940.7
Qu     162717 E=     -398.6776977735 steps=  534 RMS= 0.97312E-03 Markov E=    -405.9868656     t=   659942.5
Qu     162718 E=     -379.7342839769 steps=  599 RMS= 0.96303E-03 Markov E=    -405.9868656     t=   659944.8
Qu     162719 E=     -365.8380794897 steps=  964 RMS= 0.80479E-03 Markov E=    -405.9868656     t=   659948.9
Qu     162720 E=     -397.5564729132 steps=  412 RMS= 0.94552E-03 Markov E=    -405.9868656     t=   659950.1
Qu     162721 E=     -405.9868626392 steps=  269 RMS= 0.97500E-03 Markov E=    -405.9868656     t=   659950.8
Qu     162722 E=     -405.9868065461 steps=  881 RMS= 0.89373E-03 Markov E=    -405.9868626     t=   659954.5
WARNING - Quench  162723  did not converge
Qu     162723 E=  1014872.0973219620 steps=10000 RMS= 0.21175     Markov E=    -405.9868065     t=   660009.9
Qu     162724 E=     -405.9868788977 steps=  822 RMS= 0.97130E-03 Markov E=    -405.9868065     t=   660013.6
Qu     162725 E=     -397.5611202109 steps=  437 RMS= 0.92162E-03 Markov E=    -405.9868789     t=   660015.0
Qu     162726 E=     -397.5611550212 steps=  427 RMS= 0.65446E-03 Markov E=    -405.9868789     t=   660016.4
Qu     162727 E=     -397.4062172426 steps=  715 RMS= 0.74124E-03 Markov E=    -405.9868789     t=   660019.4
Qu     162728 E=     -394.3718232360 steps=  748 RMS= 0.98168E-03 Markov E=    -405.9868789     t=   660022.5
Qu     162729 E=     -391.2162504250 steps=  698 RMS= 0.82460E-03 Markov E=    -405.9868789     t=   660025.5
Qu     162730 E=     -397.5611904612 steps=  433 RMS= 0.91231E-03 Markov E=    -405.9868789     t=   660026.8
Qu     162731 E=     -405.9868889556 steps=  587 RMS= 0.98390E-03 Markov E=    -405.9868789     t=   660029.1
Qu     162732 E=     -406.1234936181 steps=  964 RMS= 0.58630E-03 Markov E=    -405.9868890     t=   660033.4
Qu     162733 E=     -392.9826178739 steps=  392 RMS= 0.91790E-03 Markov E=    -406.1234936     t=   660034.6
Qu     162734 E=     -397.5567846222 steps=  664 RMS= 0.99213E-03 Markov E=    -406.1234936     t=   660037.3
Qu     162735 E=     -405.9868801578 steps=  662 RMS= 0.91910E-03 Markov E=    -406.1234936     t=   660040.0
Qu     162736 E=     -405.9868753494 steps=  390 RMS= 0.94387E-03 Markov E=    -405.9868802     t=   660041.2
Qu     162737 E=     -405.9867370423 steps=  863 RMS= 0.94021E-03 Markov E=    -405.9868753     t=   660045.0
Qu     162738 E=     -405.9868642782 steps=  343 RMS= 0.87172E-03 Markov E=    -405.9867370     t=   660046.0
Qu     162739 E=     -405.9868586501 steps=  335 RMS= 0.98802E-03 Markov E=    -405.9868643     t=   660046.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162740  did not converge
Qu     162740 E=   418583.2101276857 steps= 4596 RMS= 0.12382E-01 Markov E=    -405.9868587     t=   660072.4
Qu     162741 E=     -405.9868768804 steps=  341 RMS= 0.86155E-03 Markov E=    -405.9868587     t=   660073.3
Qu     162742 E=     -394.0079742515 steps=  675 RMS= 0.92422E-03 Markov E=    -405.9868769     t=   660076.1
Qu     162743 E=     -405.9868825841 steps=  354 RMS= 0.74329E-03 Markov E=    -405.9868769     t=   660077.1
Qu     162744 E=     -405.9865952838 steps=  864 RMS= 0.95685E-03 Markov E=    -405.9868826     t=   660080.9
Qu     162745 E=     -393.8849894270 steps=  644 RMS= 0.89226E-03 Markov E=    -405.9865953     t=   660083.4
Qu     162746 E=     -393.8378402853 steps=  886 RMS= 0.59053E-03 Markov E=    -405.9865953     t=   660087.2
Qu     162747 E=     -405.9868749697 steps=  491 RMS= 0.97371E-03 Markov E=    -405.9865953     t=   660088.9
Qu     162748 E=     -397.5610475029 steps=  509 RMS= 0.74120E-03 Markov E=    -405.9868750     t=   660090.6
Qu     162749 E=     -396.3252033582 steps=  406 RMS= 0.95054E-03 Markov E=    -405.9868750     t=   660091.9
Qu     162750 E=     -397.5611874271 steps=  456 RMS= 0.89589E-03 Markov E=    -405.9868750     t=   660093.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     162751 E=     -405.9868784068 steps=  407 RMS= 0.99414E-03 Markov E=    -405.9868750     t=   660094.6
Qu     162752 E=     -388.5469846284 steps=  679 RMS= 0.92865E-03 Markov E=    -405.9868784     t=   660097.3
Qu     162753 E=     -400.9351401823 steps=  625 RMS= 0.64350E-03 Markov E=    -405.9868784     t=   660099.7
Qu     162754 E=     -385.7236156438 steps=  717 RMS= 0.97538E-03 Markov E=    -405.9868784     t=   660102.5
Qu     162755 E=     -404.3683859023 steps=  643 RMS= 0.79748E-03 Markov E=    -405.9868784     t=   660105.0
Qu     162756 E=     -405.9868710274 steps=  339 RMS= 0.96748E-03 Markov E=    -405.9868784     t=   660106.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162757  did not converge
Qu     162757 E=   407373.8371853816 steps= 6501 RMS= 0.13857E-02 Markov E=    -405.9868710     t=   660142.9
Qu     162758 E=     -405.9868856562 steps=  718 RMS= 0.90063E-03 Markov E=    -405.9868710     t=   660145.9
Qu     162759 E=     -405.9868707488 steps=  407 RMS= 0.93356E-03 Markov E=    -405.9868857     t=   660147.2
Qu     162760 E=     -394.3719656483 steps=  719 RMS= 0.62728E-03 Markov E=    -405.9868707     t=   660150.1
Qu     162761 E=     -400.5915917716 steps=  518 RMS= 0.91594E-03 Markov E=    -405.9868707     t=   660152.0
Qu     162762 E=     -397.0219686880 steps=  451 RMS= 0.98052E-03 Markov E=    -405.9868707     t=   660153.4
Qu     162763 E=     -393.8836548899 steps=  662 RMS= 0.66335E-03 Markov E=    -405.9868707     t=   660156.0
Qu     162764 E=     -394.3763869698 steps=  698 RMS= 0.91196E-03 Markov E=    -405.9868707     t=   660158.8
Qu     162765 E=     -405.9868700313 steps=  357 RMS= 0.93579E-03 Markov E=    -405.9868707     t=   660159.8
Qu     162766 E=     -405.9868940782 steps=  702 RMS= 0.69334E-03 Markov E=    -405.9868700     t=   660162.7
Qu     162767 E=     -383.8463979836 steps=  661 RMS= 0.94357E-03 Markov E=    -405.9868941     t=   660165.3
Qu     162768 E=     -395.1857673817 steps=  508 RMS= 0.95226E-03 Markov E=    -405.9868941     t=   660167.0
Qu     162769 E=     -406.0068930689 steps=  681 RMS= 0.90785E-03 Markov E=    -405.9868941     t=   660169.8
Qu     162770 E=     -397.5611546687 steps=  494 RMS= 0.95705E-03 Markov E=    -406.0068931     t=   660171.5
Qu     162771 E=     -398.0729496901 steps=  499 RMS= 0.80500E-03 Markov E=    -406.0068931     t=   660173.3
Qu     162772 E=     -384.7837091378 steps=  677 RMS= 0.85322E-03 Markov E=    -406.0068931     t=   660176.0
Qu     162773 E=     -405.9868910153 steps=  449 RMS= 0.91035E-03 Markov E=    -406.0068931     t=   660177.5
Qu     162774 E=     -405.9868810216 steps=  653 RMS= 0.99222E-03 Markov E=    -405.9868910     t=   660180.1
Qu     162775 E=     -394.3418787201 steps=  676 RMS= 0.98412E-03 Markov E=    -405.9868810     t=   660182.8
Qu     162776 E=     -391.6149521328 steps=  630 RMS= 0.78829E-03 Markov E=    -405.9868810     t=   660185.4
Qu     162777 E=     -397.5611616581 steps=  429 RMS= 0.87317E-03 Markov E=    -405.9868810     t=   660186.7
Qu     162778 E=     -405.9868414603 steps=  842 RMS= 0.94858E-03 Markov E=    -405.9868810     t=   660190.4
Qu     162779 E=     -405.9868395537 steps=  774 RMS= 0.62383E-03 Markov E=    -405.9868415     t=   660193.6
Qu     162780 E=     -387.7128269438 steps=  504 RMS= 0.97897E-03 Markov E=    -405.9868396     t=   660195.4
Qu     162781 E=     -405.9868892924 steps=  783 RMS= 0.61589E-03 Markov E=    -405.9868396     t=   660198.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162782  did not converge
Qu     162782 E=   418587.1416578423 steps= 6590 RMS= 0.85360E-02 Markov E=    -405.9868893     t=   660235.2
Qu     162783 E=     -397.5568367706 steps=  441 RMS= 0.72689E-03 Markov E=    -405.9868893     t=   660236.6
Qu     162784 E=     -386.0865852300 steps=  676 RMS= 0.97326E-03 Markov E=    -405.9868893     t=   660239.3
Qu     162785 E=     -387.9804799643 steps=  755 RMS= 0.93750E-03 Markov E=    -405.9868893     t=   660242.5
Qu     162786 E=     -405.9868528709 steps=  330 RMS= 0.96764E-03 Markov E=    -405.9868893     t=   660243.5
Qu     162787 E=     -393.4882181813 steps=  836 RMS= 0.85166E-03 Markov E=    -405.9868529     t=   660247.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162788  did not converge
Qu     162788 E=   418582.8025007911 steps= 7489 RMS= 0.10412E-01 Markov E=    -405.9868529     t=   660289.8
Qu     162789 E=     -405.9868841970 steps=  714 RMS= 0.77831E-03 Markov E=    -405.9868529     t=   660292.8
Qu     162790 E=     -411.1272230113 steps=  446 RMS= 0.91086E-03 Markov E=    -405.9868842     t=   660294.3
Qu     162791 E=     -403.1286492107 steps=  388 RMS= 0.96923E-03 Markov E=    -411.1272230     t=   660295.5
Qu     162792 E=     -411.1271918270 steps=  307 RMS= 0.91618E-03 Markov E=    -411.1272230     t=   660296.4
Qu     162793 E=     -400.1421214277 steps=  622 RMS= 0.84444E-03 Markov E=    -411.1271918     t=   660298.8
Qu     162794 E=     -397.1843667850 steps=  815 RMS= 0.86320E-03 Markov E=    -411.1271918     t=   660302.4
Qu     162795 E=     -394.1240833518 steps=  889 RMS= 0.96488E-03 Markov E=    -411.1271918     t=   660306.4
Qu     162796 E=     -385.4984086970 steps=  473 RMS= 0.90617E-03 Markov E=    -411.1271918     t=   660308.0
Qu     162797 E=     -393.9302066724 steps=  457 RMS= 0.89461E-03 Markov E=    -411.1271918     t=   660309.5
Qu     162798 E=     -411.1272084702 steps=  406 RMS= 0.98499E-03 Markov E=    -411.1271918     t=   660310.8
Qu     162799 E=     -401.6356957955 steps=  404 RMS= 0.94587E-03 Markov E=    -411.1272085     t=   660312.1
Qu     162800 E=     -406.5221664831 steps=  354 RMS= 0.98498E-03 Markov E=    -411.1272085     t=   660313.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     162801 E=     -391.4153040915 steps=  729 RMS= 0.72426E-03 Markov E=    -411.1272085     t=   660316.2
Qu     162802 E=     -386.1229993620 steps=  619 RMS= 0.93860E-03 Markov E=    -411.1272085     t=   660318.7
Qu     162803 E=     -405.5311691495 steps=  464 RMS= 0.95903E-03 Markov E=    -411.1272085     t=   660320.3
Qu     162804 E=     -403.9038990743 steps=  603 RMS= 0.94680E-03 Markov E=    -411.1272085     t=   660322.7
Qu     162805 E=     -405.8053215233 steps=  309 RMS= 0.73671E-03 Markov E=    -411.1272085     t=   660323.5
Qu     162806 E=     -382.2717338728 steps=  483 RMS= 0.89117E-03 Markov E=    -411.1272085     t=   660325.2
Qu     162807 E=     -399.9977676438 steps=  715 RMS= 0.99623E-03 Markov E=    -411.1272085     t=   660328.1
Qu     162808 E=   161445.3460514508 steps= 4586 RMS= 0.95495E-03 Markov E=    -411.1272085     t=   660352.8
Qu     162809 E=     -398.6025771957 steps=  484 RMS= 0.93041E-03 Markov E=    -411.1272085     t=   660354.5
Qu     162810 E=     -404.7400508797 steps=  299 RMS= 0.99176E-03 Markov E=    -411.1272085     t=   660355.3
Qu     162811 E=     -411.1271910337 steps=  346 RMS= 0.85644E-03 Markov E=    -411.1272085     t=   660356.3
Qu     162812 E=     -403.7940278908 steps=  728 RMS= 0.79833E-03 Markov E=    -411.1271910     t=   660359.3
Qu     162813 E=     -402.0380305786 steps=  389 RMS= 0.90983E-03 Markov E=    -411.1271910     t=   660360.5
Qu     162814 E=     -403.5141621990 steps=  681 RMS= 0.95267E-03 Markov E=    -411.1271910     t=   660363.2
Qu     162815 E=     -404.4740799051 steps=  456 RMS= 0.99889E-03 Markov E=    -411.1271910     t=   660364.8
Qu     162816 E=     -384.9197745818 steps=  655 RMS= 0.83291E-03 Markov E=    -411.1271910     t=   660367.4
Qu     162817 E=     -396.3531038430 steps=  466 RMS= 0.92510E-03 Markov E=    -411.1271910     t=   660369.0
Qu     162818 E=     -388.4406258270 steps=  625 RMS= 0.89255E-03 Markov E=    -411.1271910     t=   660371.5
Qu     162819 E=     -397.9270744360 steps=  655 RMS= 0.90513E-03 Markov E=    -411.1271910     t=   660374.1
Qu     162820 E=     -401.9767172952 steps=  417 RMS= 0.92714E-03 Markov E=    -411.1271910     t=   660375.4
Qu     162821 E=     -411.1272090784 steps=  316 RMS= 0.82436E-03 Markov E=    -411.1271910     t=   660376.3
Qu     162822 E=     -406.1988085909 steps=  439 RMS= 0.80822E-03 Markov E=    -411.1272091     t=   660377.8
Qu     162823 E=     -392.6588525091 steps=  920 RMS= 0.65941E-03 Markov E=    -411.1272091     t=   660381.8
Qu     162824 E=     -398.9543858223 steps=  345 RMS= 0.77621E-03 Markov E=    -411.1272091     t=   660382.8
Qu     162825 E=     -397.3432701846 steps=  390 RMS= 0.92359E-03 Markov E=    -411.1272091     t=   660383.9
Qu     162826 E=     -370.9622098900 steps=  750 RMS= 0.90932E-03 Markov E=    -411.1272091     t=   660387.0
Qu     162827 E=     -395.4916393673 steps=  442 RMS= 0.96364E-03 Markov E=    -411.1272091     t=   660388.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162828  did not converge
Qu     162828 E=   407361.3496739636 steps= 6837 RMS= 0.30629E-02 Markov E=    -411.1272091     t=   660427.6
Qu     162829 E=     -395.8312098312 steps=  749 RMS= 0.94851E-03 Markov E=    -411.1272091     t=   660430.7
Qu     162830 E=     -384.6187223430 steps=  656 RMS= 0.72362E-03 Markov E=    -411.1272091     t=   660433.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162831  did not converge
Qu     162831 E=     2107.7156228962 steps=  992 RMS= 0.52753E-01 Markov E=    -411.1272091     t=   660437.8
Qu     162832 E=     -402.1595368431 steps=  884 RMS= 0.90204E-03 Markov E=    -411.1272091     t=   660441.7
Qu     162833 E=     -403.0755251876 steps=  371 RMS= 0.74121E-03 Markov E=    -411.1272091     t=   660442.8
Qu     162834 E=     -385.5123253438 steps=  863 RMS= 0.87045E-03 Markov E=    -411.1272091     t=   660446.5
Qu     162835 E=     -400.8684652557 steps= 1039 RMS= 0.97618E-03 Markov E=    -411.1272091     t=   660451.2
Qu     162836 E=     -397.3432599324 steps=  440 RMS= 0.97978E-03 Markov E=    -411.1272091     t=   660452.6
Qu     162837 E=     -403.9038841829 steps=  370 RMS= 0.96651E-03 Markov E=    -411.1272091     t=   660453.7
Qu     162838 E=     -397.0578885882 steps=  664 RMS= 0.94336E-03 Markov E=    -411.1272091     t=   660456.4
Qu     162839 E=     -413.4308892768 steps=  354 RMS= 0.72398E-03 Markov E=    -411.1272091     t=   660457.4
Qu     162840 E=     -401.6607264535 steps=  889 RMS= 0.98323E-03 Markov E=    -413.4308893     t=   660461.4
Qu     162841 E=     -405.2659533776 steps=  387 RMS= 0.92223E-03 Markov E=    -413.4308893     t=   660462.5
Qu     162842 E=     -397.7857562010 steps=  464 RMS= 0.92929E-03 Markov E=    -413.4308893     t=   660464.1
Qu     162843 E=     -404.7191523316 steps=  871 RMS= 0.84446E-03 Markov E=    -413.4308893     t=   660468.0
Qu     162844 E=     -397.8569687411 steps=  868 RMS= 0.80743E-03 Markov E=    -413.4308893     t=   660471.7
Qu     162845 E=     -404.7459635813 steps=  905 RMS= 0.92695E-03 Markov E=    -413.4308893     t=   660475.7
Qu     162846 E=     -407.2403870414 steps=  410 RMS= 0.97247E-03 Markov E=    -413.4308893     t=   660477.0
Qu     162847 E=     -391.7919585229 steps=  504 RMS= 0.78176E-03 Markov E=    -413.4308893     t=   660478.8
Qu     162848 E=     -404.7191551537 steps=  695 RMS= 0.80365E-03 Markov E=    -413.4308893     t=   660481.7
Qu     162849 E=     -413.4308867475 steps=  364 RMS= 0.79764E-03 Markov E=    -413.4308893     t=   660482.8
Qu     162850 E=     -413.4309028132 steps=  379 RMS= 0.91824E-03 Markov E=    -413.4308867     t=   660483.9
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     162851 E=     -407.2403687839 steps=  394 RMS= 0.85545E-03 Markov E=    -413.4309028     t=   660485.1
Qu     162852 E=     -402.4775702314 steps=  400 RMS= 0.84216E-03 Markov E=    -413.4309028     t=   660486.4
Qu     162853 E=     -404.1013979293 steps=  944 RMS= 0.94425E-03 Markov E=    -413.4309028     t=   660490.6
Qu     162854 E=     -407.2403845852 steps=  387 RMS= 0.94521E-03 Markov E=    -413.4309028     t=   660491.8
Qu     162855 E=     -392.2432580031 steps=  727 RMS= 0.84511E-03 Markov E=    -413.4309028     t=   660494.8
Qu     162856 E=     -405.8456977377 steps=  331 RMS= 0.85982E-03 Markov E=    -413.4309028     t=   660495.8
Qu     162857 E=     -381.6545687545 steps=  943 RMS= 0.64090E-03 Markov E=    -413.4309028     t=   660500.0
Qu     162858 E=     -400.3506478586 steps=  870 RMS= 0.83112E-03 Markov E=    -413.4309028     t=   660503.8
Qu     162859 E=     -404.7423697589 steps=  939 RMS= 0.93812E-03 Markov E=    -413.4309028     t=   660507.8
Qu     162860 E=     -413.4308813415 steps=  370 RMS= 0.78493E-03 Markov E=    -413.4309028     t=   660508.9
Qu     162861 E=     -413.4308393357 steps=  316 RMS= 0.92534E-03 Markov E=    -413.4308813     t=   660509.8
Qu     162862 E=     -405.8456550965 steps=  330 RMS= 0.82137E-03 Markov E=    -413.4308393     t=   660510.7
Qu     162863 E=     -402.4775401890 steps=  414 RMS= 0.91322E-03 Markov E=    -413.4308393     t=   660512.0
Qu     162864 E=     -402.7915138068 steps=  553 RMS= 0.92025E-03 Markov E=    -413.4308393     t=   660514.1
Qu     162865 E=     -402.9986625683 steps=  425 RMS= 0.81345E-03 Markov E=    -413.4308393     t=   660515.5
Qu     162866 E=     -401.0501706648 steps=  652 RMS= 0.85668E-03 Markov E=    -413.4308393     t=   660518.1
Qu     162867 E=     -402.4775744516 steps=  365 RMS= 0.89093E-03 Markov E=    -413.4308393     t=   660519.2
Qu     162868 E=     -393.0514922948 steps=  486 RMS= 0.87296E-03 Markov E=    -413.4308393     t=   660520.9
Qu     162869 E=     -403.9238226777 steps=  379 RMS= 0.96518E-03 Markov E=    -413.4308393     t=   660522.0
Qu     162870 E=     -407.2403933187 steps=  390 RMS= 0.96747E-03 Markov E=    -413.4308393     t=   660523.2
Qu     162871 E=     -402.0699988713 steps=  356 RMS= 0.66924E-03 Markov E=    -413.4308393     t=   660524.3
Qu     162872 E=     -404.7203932593 steps=  802 RMS= 0.83891E-03 Markov E=    -413.4308393     t=   660527.7
Qu     162873 E=     -413.4308886950 steps=  343 RMS= 0.86441E-03 Markov E=    -413.4308393     t=   660528.7
Qu     162874 E=     -402.1264466432 steps=  365 RMS= 0.98095E-03 Markov E=    -413.4308887     t=   660529.8
Qu     162875 E=     -392.3132071566 steps=  460 RMS= 0.82004E-03 Markov E=    -413.4308887     t=   660531.3
Qu     162876 E=     -404.3434783383 steps=  328 RMS= 0.93292E-03 Markov E=    -413.4308887     t=   660532.3
Qu     162877 E=     -405.8456967983 steps=  328 RMS= 0.71677E-03 Markov E=    -413.4308887     t=   660533.2
Qu     162878 E=     -413.4308551469 steps=  314 RMS= 0.93659E-03 Markov E=    -413.4308887     t=   660534.1
Qu     162879 E=     -393.1529698396 steps=  741 RMS= 0.93307E-03 Markov E=    -413.4308551     t=   660537.2
Qu     162880 E=     -396.8355026401 steps=  457 RMS= 0.93018E-03 Markov E=    -413.4308551     t=   660538.7
WARNING - Quench  162881  did not converge
Qu     162881 E=  1671656.9357731480 steps=10000 RMS=  2.2146     Markov E=    -413.4308551     t=   660595.8
Qu     162882 E=     -390.4336719662 steps=  558 RMS= 0.98756E-03 Markov E=    -413.4308551     t=   660597.8
Qu     162883 E=     -404.7192109057 steps=  697 RMS= 0.86527E-03 Markov E=    -413.4308551     t=   660600.7
Qu     162884 E=     -396.2772837393 steps=  633 RMS= 0.88194E-03 Markov E=    -413.4308551     t=   660603.1
Qu     162885 E=     -413.4308771894 steps=  306 RMS= 0.84536E-03 Markov E=    -413.4308551     t=   660604.0
Qu     162886 E=     -400.6291393336 steps=  409 RMS= 0.70500E-03 Markov E=    -413.4308772     t=   660605.2
Qu     162887 E=     -413.4308962011 steps=  281 RMS= 0.79015E-03 Markov E=    -413.4308772     t=   660606.0
Qu     162888 E=     -403.6532712851 steps=  389 RMS= 0.89614E-03 Markov E=    -413.4308962     t=   660607.1
Qu     162889 E=     -403.5619810341 steps=  436 RMS= 0.86445E-03 Markov E=    -413.4308962     t=   660608.5
Qu     162890 E=     -403.9172011949 steps=  355 RMS= 0.98558E-03 Markov E=    -413.4308962     t=   660609.5
Qu     162891 E=     -403.5622762865 steps=  691 RMS= 0.97808E-03 Markov E=    -413.4308962     t=   660612.3
Qu     162892 E=     -413.4308787593 steps=  278 RMS= 0.97990E-03 Markov E=    -413.4308962     t=   660613.1
Qu     162893 E=     -403.9238283563 steps=  374 RMS= 0.82539E-03 Markov E=    -413.4308788     t=   660614.2
Qu     162894 E=     -405.8456854291 steps=  349 RMS= 0.96583E-03 Markov E=    -413.4308788     t=   660615.2
Qu     162895 E=     -386.3162097197 steps=  520 RMS= 0.93852E-03 Markov E=    -413.4308788     t=   660617.1
Qu     162896 E=     -388.6716095819 steps=  598 RMS= 0.96572E-03 Markov E=    -413.4308788     t=   660619.4
Qu     162897 E=     -403.5619759204 steps=  493 RMS= 0.89789E-03 Markov E=    -413.4308788     t=   660621.1
Qu     162898 E=     -403.5619637860 steps=  479 RMS= 0.96539E-03 Markov E=    -413.4308788     t=   660622.7
Qu     162899 E=     -403.5632459306 steps=  522 RMS= 0.84392E-03 Markov E=    -413.4308788     t=   660624.6
Qu     162900 E=     2937.3302654242 steps=  510 RMS= 0.81814E-03 Markov E=    -413.4308788     t=   660626.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     162901 E=     2100.4366873829 steps=  825 RMS= 0.96808E-03 Markov E=    -413.4308788     t=   660630.0
Qu     162902 E=     -386.4316465322 steps=  539 RMS= 0.84107E-03 Markov E=    -413.4308788     t=   660632.0
Qu     162903 E=     -407.2403933452 steps=  390 RMS= 0.94483E-03 Markov E=    -413.4308788     t=   660633.2
Qu     162904 E=     -404.6982590757 steps=  730 RMS= 0.93019E-03 Markov E=    -413.4308788     t=   660636.2
Qu     162905 E=     -388.9192209039 steps=  987 RMS= 0.89325E-03 Markov E=    -413.4308788     t=   660640.7
Qu     162906 E=     -402.1264629308 steps=  480 RMS= 0.75424E-03 Markov E=    -413.4308788     t=   660642.4
Qu     162907 E=     -399.2803003128 steps=  478 RMS= 0.86196E-03 Markov E=    -413.4308788     t=   660644.0
WARNING - Quench  162908  did not converge
Qu     162908 E=   971042.0023259975 steps=10000 RMS= 0.97312     Markov E=    -413.4308788     t=   660699.4
Qu     162909 E=     -387.1364745911 steps=  681 RMS= 0.93169E-03 Markov E=    -413.4308788     t=   660702.1
Qu     162910 E=     -381.0686401975 steps=  893 RMS= 0.78697E-03 Markov E=    -413.4308788     t=   660706.1
Qu     162911 E=     -413.4308743660 steps=  429 RMS= 0.93998E-03 Markov E=    -413.4308788     t=   660707.5
Qu     162912 E=     -407.3784727139 steps=  472 RMS= 0.97431E-03 Markov E=    -413.4308744     t=   660709.1
Qu     162913 E=     -386.4426496306 steps=  568 RMS= 0.98023E-03 Markov E=    -413.4308744     t=   660711.2
Qu     162914 E=     -395.0063559858 steps=  628 RMS= 0.93544E-03 Markov E=    -413.4308744     t=   660713.7
Qu     162915 E=     -403.8624491376 steps=  361 RMS= 0.96348E-03 Markov E=    -413.4308744     t=   660714.8
WARNING - Quench  162916  did not converge
Qu     162916 E=   940262.3549052139 steps=10000 RMS=  4.6453     Markov E=    -413.4308744     t=   660771.4
Qu     162917 E=     3265.2423231979 steps=  819 RMS= 0.91576E-03 Markov E=    -413.4308744     t=   660775.0
Qu     162918 E=     -409.7215256160 steps=  333 RMS= 0.81483E-03 Markov E=    -413.4308744     t=   660776.0
Qu     162919 E=     -409.7215290031 steps=  336 RMS= 0.75367E-03 Markov E=    -409.7215256     t=   660776.9
Qu     162920 E=     -409.7215125198 steps=  305 RMS= 0.81958E-03 Markov E=    -409.7215290     t=   660777.7
Qu     162921 E=     -401.7364875546 steps=  393 RMS= 0.81950E-03 Markov E=    -409.7215125     t=   660778.9
Qu     162922 E=     -404.7190978377 steps=  776 RMS= 0.80919E-03 Markov E=    -409.7215125     t=   660782.2
Qu     162923 E=     3310.0352784113 steps=  644 RMS= 0.97424E-03 Markov E=    -409.7215125     t=   660784.8
Qu     162924 E=     -398.3755038642 steps=  488 RMS= 0.96035E-03 Markov E=    -409.7215125     t=   660786.4
Qu     162925 E=     -385.5434682323 steps=  751 RMS= 0.93146E-03 Markov E=    -409.7215125     t=   660789.5
Qu     162926 E=     -385.8558232460 steps=  525 RMS= 0.99450E-03 Markov E=    -409.7215125     t=   660791.3
Qu     162927 E=     -403.6532604399 steps=  423 RMS= 0.81421E-03 Markov E=    -409.7215125     t=   660792.6
Qu     162928 E=     -409.7214908893 steps=  299 RMS= 0.96276E-03 Markov E=    -409.7215125     t=   660793.5
Qu     162929 E=     -402.1383371134 steps=  725 RMS= 0.86349E-03 Markov E=    -409.7214909     t=   660796.4
Qu     162930 E=     -407.2404099029 steps=  392 RMS= 0.81614E-03 Markov E=    -409.7214909     t=   660797.6
Qu     162931 E=     -380.5838930868 steps=  535 RMS= 0.81468E-03 Markov E=    -409.7214909     t=   660799.6
Qu     162932 E=     -413.4308889431 steps=  450 RMS= 0.99059E-03 Markov E=    -409.7214909     t=   660801.1
Qu     162933 E=     -403.5619792761 steps=  495 RMS= 0.91288E-03 Markov E=    -413.4308889     t=   660802.8
Qu     162934 E=     -403.2477706589 steps=  430 RMS= 0.89393E-03 Markov E=    -413.4308889     t=   660804.2
Qu     162935 E=     -388.7958646382 steps=  873 RMS= 0.92300E-03 Markov E=    -413.4308889     t=   660808.1
Qu     162936 E=     -390.4717966051 steps=  723 RMS= 0.95821E-03 Markov E=    -413.4308889     t=   660811.1
Qu     162937 E=     -401.6402260290 steps=  394 RMS= 0.73517E-03 Markov E=    -413.4308889     t=   660812.4
Qu     162938 E=     -404.7427753739 steps=  712 RMS= 0.95786E-03 Markov E=    -413.4308889     t=   660815.3
Qu     162939 E=     -387.7990765732 steps=  899 RMS= 0.97874E-03 Markov E=    -413.4308889     t=   660819.2
Qu     162940 E=     2971.5185963730 steps=  832 RMS= 0.91547E-03 Markov E=    -413.4308889     t=   660822.8
Qu     162941 E=     -381.8982438494 steps=  782 RMS= 0.71980E-03 Markov E=    -413.4308889     t=   660826.0
Qu     162942 E=     -407.2405093139 steps=  441 RMS= 0.90204E-03 Markov E=    -413.4308889     t=   660827.4
Qu     162943 E=     -398.6402519834 steps=  644 RMS= 0.94421E-03 Markov E=    -413.4308889     t=   660829.9
Qu     162944 E=     -400.7907822797 steps=  366 RMS= 0.97075E-03 Markov E=    -413.4308889     t=   660831.0
Qu     162945 E=     -404.2496160322 steps=  332 RMS= 0.75202E-03 Markov E=    -413.4308889     t=   660831.9
WARNING - Quench  162946  did not converge
Qu     162946 E=   550027.9140931085 steps=10000 RMS= 0.41449     Markov E=    -413.4308889     t=   660887.9
Qu     162947 E=     -404.6768582596 steps=  800 RMS= 0.83387E-03 Markov E=    -413.4308889     t=   660891.3
Qu     162948 E=     -407.1341659855 steps=  470 RMS= 0.96957E-03 Markov E=    -413.4308889     t=   660892.9
Qu     162949 E=     -380.1120426313 steps= 1042 RMS= 0.95393E-03 Markov E=    -413.4308889     t=   660897.7
Qu     162950 E=     -413.4308834951 steps=  299 RMS= 0.96020E-03 Markov E=    -413.4308889     t=   660898.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     162951 E=     -403.7288485373 steps=  337 RMS= 0.99263E-03 Markov E=    -413.4308835     t=   660899.5
Qu     162952 E=     -403.9238065086 steps=  345 RMS= 0.82163E-03 Markov E=    -413.4308835     t=   660900.5
Qu     162953 E=     -403.5619849491 steps=  645 RMS= 0.91012E-03 Markov E=    -413.4308835     t=   660903.1
Qu     162954 E=     -402.4775605733 steps=  340 RMS= 0.97554E-03 Markov E=    -413.4308835     t=   660904.1
Qu     162955 E=     -409.7215120142 steps=  283 RMS= 0.83087E-03 Markov E=    -413.4308835     t=   660904.8
Qu     162956 E=     -403.5619478840 steps=  423 RMS= 0.96132E-03 Markov E=    -409.7215120     t=   660906.2
Qu     162957 E=     -403.5618802082 steps=  639 RMS= 0.98978E-03 Markov E=    -409.7215120     t=   660908.7
Qu     162958 E=     -389.3436494490 steps=  689 RMS= 0.71704E-03 Markov E=    -409.7215120     t=   660911.4
Qu     162959 E=     -406.1804998952 steps=  402 RMS= 0.88422E-03 Markov E=    -409.7215120     t=   660912.7
Qu     162960 E=     -404.7191649968 steps=  727 RMS= 0.75113E-03 Markov E=    -409.7215120     t=   660915.7
Qu     162961 E=     -403.5619883599 steps=  507 RMS= 0.93193E-03 Markov E=    -409.7215120     t=   660917.4
Qu     162962 E=     -386.3962221869 steps=  762 RMS= 0.94407E-03 Markov E=    -409.7215120     t=   660920.7
Qu     162963 E=     -393.5256784763 steps=  831 RMS= 0.98689E-03 Markov E=    -409.7215120     t=   660924.3
Qu     162964 E=     -403.5619847558 steps=  536 RMS= 0.97321E-03 Markov E=    -409.7215120     t=   660926.2
Qu     162965 E=     -404.7192072143 steps=  773 RMS= 0.79483E-03 Markov E=    -409.7215120     t=   660929.5
Qu     162966 E=     -400.6291527891 steps=  440 RMS= 0.65007E-03 Markov E=    -409.7215120     t=   660930.9
Qu     162967 E=     -407.1341742206 steps=  691 RMS= 0.62026E-03 Markov E=    -409.7215120     t=   660933.8
Qu     162968 E=     -404.7417487237 steps=  732 RMS= 0.86722E-03 Markov E=    -409.7215120     t=   660936.9
Qu     162969 E=     -413.4309072059 steps=  331 RMS= 0.81660E-03 Markov E=    -409.7215120     t=   660937.9
Qu     162970 E=     -403.5619744292 steps=  533 RMS= 0.90868E-03 Markov E=    -413.4309072     t=   660939.8
Qu     162971 E=     -399.2803000775 steps=  604 RMS= 0.94369E-03 Markov E=    -413.4309072     t=   660942.2
Qu     162972 E=     -402.7139325884 steps=  476 RMS= 0.91235E-03 Markov E=    -413.4309072     t=   660943.8
Qu     162973 E=     -413.4308873280 steps=  337 RMS= 0.99384E-03 Markov E=    -413.4309072     t=   660944.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  162974  did not converge
Qu     162974 E=   550035.1221482737 steps= 7179 RMS= 0.76604E-02 Markov E=    -413.4308873     t=   660984.5
Qu     162975 E=     -377.8534777601 steps=  622 RMS= 0.78618E-03 Markov E=    -413.4308873     t=   660987.0
Qu     162976 E=     -405.8456959695 steps=  333 RMS= 0.82453E-03 Markov E=    -413.4308873     t=   660987.9
Qu     162977 E=     -394.4440280203 steps=  581 RMS= 0.71839E-03 Markov E=    -413.4308873     t=   660990.1
WARNING - Quench  162978  did not converge
Qu     162978 E=   919925.3360926581 steps=10000 RMS=  9.0969     Markov E=    -413.4308873     t=   661046.3
Qu     162979 E=     -400.7907654052 steps=  364 RMS= 0.96589E-03 Markov E=    -413.4308873     t=   661047.3
Qu     162980 E=     -409.7215044122 steps=  297 RMS= 0.94550E-03 Markov E=    -413.4308873     t=   661048.1
WARNING - Quench  162981  did not converge
Qu     162981 E=  1644847.2035253340 steps=10000 RMS=  4.8773     Markov E=    -413.4308873     t=   661105.2
Qu     162982 E=     -375.8560530501 steps=  581 RMS= 0.97082E-03 Markov E=    -413.4308873     t=   661107.4
Qu     162983 E=     -411.3529544948 steps=  356 RMS= 0.92608E-03 Markov E=    -413.4308873     t=   661108.5
Qu     162984 E=     -403.2430327636 steps=  534 RMS= 0.99146E-03 Markov E=    -411.3529545     t=   661110.4
Qu     162985 E=     -411.3529682070 steps=  378 RMS= 0.94070E-03 Markov E=    -411.3529545     t=   661111.6
Qu     162986 E=     -398.7074489957 steps=  358 RMS= 0.82539E-03 Markov E=    -411.3529682     t=   661112.6
Qu     162987 E=     -395.0237878421 steps=  713 RMS= 0.59619E-03 Markov E=    -411.3529682     t=   661115.5
Qu     162988 E=     -403.2973343866 steps=  393 RMS= 0.89637E-03 Markov E=    -411.3529682     t=   661116.7
Qu     162989 E=     -402.3534787314 steps=  786 RMS= 0.75034E-03 Markov E=    -411.3529682     t=   661120.0
Qu     162990 E=     -403.4322352588 steps=  415 RMS= 0.97262E-03 Markov E=    -411.3529682     t=   661121.3
Qu     162991 E=     -397.1929967849 steps=  398 RMS= 0.96563E-03 Markov E=    -411.3529682     t=   661122.5
Qu     162992 E=     -410.3663352169 steps=  335 RMS= 0.96492E-03 Markov E=    -411.3529682     t=   661123.4
Qu     162993 E=     -376.0044068816 steps=  760 RMS= 0.98427E-03 Markov E=    -411.3529682     t=   661126.7
Qu     162994 E=     -411.3529519615 steps=  337 RMS= 0.97581E-03 Markov E=    -411.3529682     t=   661127.7
Qu     162995 E=     -391.2831821079 steps=  628 RMS= 0.99677E-03 Markov E=    -411.3529520     t=   661130.2
Qu     162996 E=     -391.8297017027 steps=  771 RMS= 0.80942E-03 Markov E=    -411.3529520     t=   661133.5
Qu     162997 E=     -406.9148238174 steps=  405 RMS= 0.91055E-03 Markov E=    -411.3529520     t=   661134.7
Qu     162998 E=     -404.6052097703 steps=  516 RMS= 0.93789E-03 Markov E=    -411.3529520     t=   661136.5
Qu     162999 E=     -399.7561146176 steps=  611 RMS= 0.95637E-03 Markov E=    -411.3529520     t=   661138.9
Qu     163000 E=     -401.1193771443 steps=  777 RMS= 0.95239E-03 Markov E=    -411.3529520     t=   661142.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     163001 E=     -402.9986723998 steps=  380 RMS= 0.84379E-03 Markov E=    -411.3529520     t=   661143.4
Qu     163002 E=     -406.5221831725 steps=  319 RMS= 0.72971E-03 Markov E=    -411.3529520     t=   661144.3
WARNING - Quench  163003  did not converge
Qu     163003 E=   971045.3907433985 steps=10000 RMS=  1.3240     Markov E=    -411.3529520     t=   661201.1
Qu     163004 E=     -411.3529633377 steps=  344 RMS= 0.88926E-03 Markov E=    -411.3529520     t=   661202.1
Qu     163005 E=     -404.2762401659 steps=  815 RMS= 0.52875E-03 Markov E=    -411.3529633     t=   661205.6
Qu     163006 E=     -404.1377039005 steps=  386 RMS= 0.94752E-03 Markov E=    -411.3529633     t=   661206.8
Qu     163007 E=     -400.9656732698 steps=  354 RMS= 0.93143E-03 Markov E=    -411.3529633     t=   661207.8
Qu     163008 E=     -400.4753758953 steps=  399 RMS= 0.69603E-03 Markov E=    -411.3529633     t=   661209.0
Qu     163009 E=     -411.3529733808 steps=  309 RMS= 0.96248E-03 Markov E=    -411.3529633     t=   661209.9
Qu     163010 E=     -411.3529630785 steps=  297 RMS= 0.89437E-03 Markov E=    -411.3529734     t=   661210.7
Qu     163011 E=     -392.2003569317 steps=  892 RMS= 0.71320E-03 Markov E=    -411.3529631     t=   661214.6
Qu     163012 E=     -381.4929230406 steps=  400 RMS= 0.99764E-03 Markov E=    -411.3529631     t=   661215.9
Qu     163013 E=     -403.4322469522 steps=  334 RMS= 0.70517E-03 Markov E=    -411.3529631     t=   661216.8
Qu     163014 E=     -407.9629235706 steps=  393 RMS= 0.97623E-03 Markov E=    -411.3529631     t=   661218.0
Qu     163015 E=     -403.2973641100 steps=  444 RMS= 0.86202E-03 Markov E=    -411.3529631     t=   661219.5
Qu     163016 E=     -401.3731537124 steps=  414 RMS= 0.92992E-03 Markov E=    -411.3529631     t=   661220.8
Qu     163017 E=     -411.3529541304 steps=  315 RMS= 0.95672E-03 Markov E=    -411.3529631     t=   661221.7
Qu     163018 E=     -404.2762112620 steps=  753 RMS= 0.77918E-03 Markov E=    -411.3529541     t=   661224.9
Qu     163019 E=     -404.1376950622 steps=  428 RMS= 0.90828E-03 Markov E=    -411.3529541     t=   661226.2
Qu     163020 E=     -403.2973445612 steps=  463 RMS= 0.94406E-03 Markov E=    -411.3529541     t=   661227.8
Qu     163021 E=     -397.2088601137 steps=  524 RMS= 0.76028E-03 Markov E=    -411.3529541     t=   661229.7
Qu     163022 E=     -411.3529603738 steps=  346 RMS= 0.96761E-03 Markov E=    -411.3529541     t=   661230.7
Qu     163023 E=     -405.6688788028 steps=  398 RMS= 0.72378E-03 Markov E=    -411.3529604     t=   661231.9
Qu     163024 E=     -401.1364892711 steps=  374 RMS= 0.61820E-03 Markov E=    -411.3529604     t=   661233.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163025  did not converge
Qu     163025 E=   407357.3706311065 steps= 4555 RMS= 0.14231E-02 Markov E=    -411.3529604     t=   661258.6
Qu     163026 E=     -406.9148131591 steps=  450 RMS= 0.80377E-03 Markov E=    -411.3529604     t=   661260.1
Qu     163027 E=     -403.4322239625 steps=  327 RMS= 0.92376E-03 Markov E=    -411.3529604     t=   661261.0
Qu     163028 E=     -406.9147987099 steps=  378 RMS= 0.94781E-03 Markov E=    -411.3529604     t=   661262.1
Qu     163029 E=     -404.2762383240 steps=  614 RMS= 0.83266E-03 Markov E=    -411.3529604     t=   661264.6
Qu     163030 E=     -402.8071906321 steps=  412 RMS= 0.88574E-03 Markov E=    -411.3529604     t=   661265.9
Qu     163031 E=     -404.2762214032 steps=  791 RMS= 0.79565E-03 Markov E=    -411.3529604     t=   661269.3
Qu     163032 E=     -402.3248677795 steps=  381 RMS= 0.97109E-03 Markov E=    -411.3529604     t=   661270.4
Qu     163033 E=     -400.3753579632 steps=  362 RMS= 0.92833E-03 Markov E=    -411.3529604     t=   661271.5
Qu     163034 E=     -411.3529726531 steps=  351 RMS= 0.99088E-03 Markov E=    -411.3529604     t=   661272.5
Qu     163035 E=     -406.9148217080 steps=  468 RMS= 0.97003E-03 Markov E=    -411.3529727     t=   661274.1
Qu     163036 E=     -406.9148326888 steps=  468 RMS= 0.90491E-03 Markov E=    -411.3529727     t=   661275.7
Qu     163037 E=     -383.7559122847 steps=  565 RMS= 0.85388E-03 Markov E=    -411.3529727     t=   661277.8
Qu     163038 E=     -398.7607733492 steps=  544 RMS= 0.93603E-03 Markov E=    -411.3529727     t=   661279.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163039  did not converge
Qu     163039 E=  1644848.2603212020 steps= 5520 RMS= 0.94728E-01 Markov E=    -411.3529727     t=   661311.3
Qu     163040 E=     -394.7801771203 steps=  723 RMS= 0.80537E-03 Markov E=    -411.3529727     t=   661314.3
Qu     163041 E=     -404.2762355091 steps=  567 RMS= 0.93771E-03 Markov E=    -411.3529727     t=   661316.5
Qu     163042 E=     -395.4919812123 steps=  427 RMS= 0.91693E-03 Markov E=    -411.3529727     t=   661317.9
Qu     163043 E=     -390.5724533575 steps=  904 RMS= 0.78021E-03 Markov E=    -411.3529727     t=   661321.9
Qu     163044 E=     -403.4322301934 steps=  702 RMS= 0.99446E-03 Markov E=    -411.3529727     t=   661324.8
Qu     163045 E=     -411.3529564508 steps=  322 RMS= 0.92137E-03 Markov E=    -411.3529727     t=   661325.7
WARNING - Quench  163046  did not converge
Qu     163046 E=   919918.2735928750 steps=10000 RMS= 0.27123     Markov E=    -411.3529565     t=   661382.1
Qu     163047 E=     -404.1968282710 steps=  388 RMS= 0.93473E-03 Markov E=    -411.3529565     t=   661383.2
Qu     163048 E=     -413.4308951663 steps=  377 RMS= 0.83774E-03 Markov E=    -411.3529565     t=   661384.3
Qu     163049 E=     -389.8182023834 steps=  567 RMS= 0.98755E-03 Markov E=    -413.4308952     t=   661386.4
Qu     163050 E=     -403.7288551566 steps=  342 RMS= 0.99228E-03 Markov E=    -413.4308952     t=   661387.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     163051 E=     -388.6165019548 steps=  560 RMS= 0.86862E-03 Markov E=    -413.4308952     t=   661389.5
Qu     163052 E=     -404.2495935817 steps=  300 RMS= 0.95590E-03 Markov E=    -413.4308952     t=   661390.3
Qu     163053 E=     -394.9082347574 steps=  621 RMS= 0.95534E-03 Markov E=    -413.4308952     t=   661392.7
Qu     163054 E=     -413.4308953683 steps=  352 RMS= 0.76549E-03 Markov E=    -413.4308952     t=   661393.7
Qu     163055 E=     -413.4308954419 steps=  362 RMS= 0.93317E-03 Markov E=    -413.4308954     t=   661394.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163056  did not converge
Qu     163056 E=  1740582.1822430760 steps= 9918 RMS= 0.29578E-01 Markov E=    -413.4308954     t=   661450.8
Qu     163057 E=     -390.9620790976 steps=  465 RMS= 0.80022E-03 Markov E=    -413.4308954     t=   661452.3
Qu     163058 E=     -405.7506622699 steps=  372 RMS= 0.95812E-03 Markov E=    -413.4308954     t=   661453.4
Qu     163059 E=     -400.4348469181 steps=  345 RMS= 0.98186E-03 Markov E=    -413.4308954     t=   661454.4
Qu     163060 E=     -399.2803054076 steps=  636 RMS= 0.97086E-03 Markov E=    -413.4308954     t=   661456.8
Qu     163061 E=     -398.7433158269 steps=  705 RMS= 0.94070E-03 Markov E=    -413.4308954     t=   661459.9
Qu     163062 E=     -402.3759927506 steps=  434 RMS= 0.85419E-03 Markov E=    -413.4308954     t=   661461.2
Qu     163063 E=     -413.4308928677 steps=  310 RMS= 0.82876E-03 Markov E=    -413.4308954     t=   661462.1
Qu     163064 E=     -403.9171665033 steps=  313 RMS= 0.87390E-03 Markov E=    -413.4308929     t=   661462.9
Qu     163065 E=     -402.0699877687 steps=  317 RMS= 0.81826E-03 Markov E=    -413.4308929     t=   661463.8
Qu     163066 E=     -413.4309032271 steps=  402 RMS= 0.97282E-03 Markov E=    -413.4308929     t=   661465.1
Qu     163067 E=     -413.4309088755 steps=  366 RMS= 0.94576E-03 Markov E=    -413.4309032     t=   661466.1
Qu     163068 E=     -395.8024148713 steps=  387 RMS= 0.92372E-03 Markov E=    -413.4309089     t=   661467.3
Qu     163069 E=     -403.6532779446 steps=  423 RMS= 0.81872E-03 Markov E=    -413.4309089     t=   661468.7
Qu     163070 E=     -413.4308857609 steps=  288 RMS= 0.83818E-03 Markov E=    -413.4309089     t=   661469.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163071  did not converge
Qu     163071 E=   919921.0695175347 steps= 9241 RMS= 0.22967E-01 Markov E=    -413.4308858     t=   661521.8
Qu     163072 E=     -404.7730419070 steps=  706 RMS= 0.83896E-03 Markov E=    -413.4308858     t=   661524.7
Qu     163073 E=     -403.9171893016 steps=  337 RMS= 0.85130E-03 Markov E=    -413.4308858     t=   661525.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163074  did not converge
Qu     163074 E=   407364.1587600444 steps= 4362 RMS= 0.60300E-02 Markov E=    -413.4308858     t=   661549.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163075  did not converge
Qu     163075 E=   407358.2724641702 steps= 8067 RMS= 0.59000E-02 Markov E=    -413.4308858     t=   661595.8
WARNING - Quench  163076  did not converge
Qu     163076 E=   940249.4227779210 steps=10000 RMS=  2.6188     Markov E=    -413.4308858     t=   661652.1
Qu     163077 E=     -413.4309067503 steps=  324 RMS= 0.72196E-03 Markov E=    -413.4308858     t=   661653.0
Qu     163078 E=     -413.4309004564 steps=  308 RMS= 0.84700E-03 Markov E=    -413.4309068     t=   661653.8
Qu     163079 E=     -403.6532706767 steps=  402 RMS= 0.72520E-03 Markov E=    -413.4309005     t=   661655.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163080  did not converge
Qu     163080 E=   418580.4743171728 steps= 4939 RMS= 0.57287E-02 Markov E=    -413.4309005     t=   661682.5
Qu     163081 E=     -393.8097515943 steps=  798 RMS= 0.77519E-03 Markov E=    -413.4309005     t=   661685.9
Qu     163082 E=     -376.4436439682 steps=  684 RMS= 0.71392E-03 Markov E=    -413.4309005     t=   661688.6
Qu     163083 E=     -383.8485158869 steps=  560 RMS= 0.88136E-03 Markov E=    -413.4309005     t=   661690.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163084  did not converge
Qu     163084 E=   550046.1701295297 steps= 8201 RMS= 0.19847E-01 Markov E=    -413.4309005     t=   661735.8
Qu     163085 E=     -404.7191954501 steps=  601 RMS= 0.87531E-03 Markov E=    -413.4309005     t=   661738.1
Qu     163086 E=     -413.4308939983 steps=  280 RMS= 0.91727E-03 Markov E=    -413.4309005     t=   661738.8
Qu     163087 E=     -400.6651154433 steps=  330 RMS= 0.87527E-03 Markov E=    -413.4308940     t=   661739.8
Qu     163088 E=     -405.8456810482 steps=  317 RMS= 0.85063E-03 Markov E=    -413.4308940     t=   661740.7
Qu     163089 E=     -404.7192221269 steps=  609 RMS= 0.82298E-03 Markov E=    -413.4308940     t=   661743.0
Qu     163090 E=     -402.9504887261 steps=  447 RMS= 0.79838E-03 Markov E=    -413.4308940     t=   661744.5
Qu     163091 E=     -386.1229177882 steps=  427 RMS= 0.95256E-03 Markov E=    -413.4308940     t=   661745.9
Qu     163092 E=     -403.5619299613 steps=  519 RMS= 0.99180E-03 Markov E=    -413.4308940     t=   661747.7
Qu     163093 E=     -403.5619587086 steps=  418 RMS= 0.93608E-03 Markov E=    -413.4308940     t=   661749.0
Qu     163094 E=     -413.4308506943 steps=  329 RMS= 0.92906E-03 Markov E=    -413.4308940     t=   661749.9
Qu     163095 E=     -413.4308972332 steps=  299 RMS= 0.91361E-03 Markov E=    -413.4308507     t=   661750.7
Qu     163096 E=   147638.7484809899 steps= 3748 RMS= 0.83869E-03 Markov E=    -413.4308972     t=   661771.1
Qu     163097 E=     -411.3529717417 steps=  347 RMS= 0.86667E-03 Markov E=    -413.4308972     t=   661772.1
Qu     163098 E=     -404.1376964515 steps=  499 RMS= 0.99807E-03 Markov E=    -411.3529717     t=   661773.8
Qu     163099 E=     -411.3529757096 steps=  322 RMS= 0.98442E-03 Markov E=    -411.3529717     t=   661774.7
Qu     163100 E=     -404.2764677892 steps=  737 RMS= 0.94403E-03 Markov E=    -411.3529757     t=   661777.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     163101 E=     -411.3529615902 steps=  306 RMS= 0.83504E-03 Markov E=    -411.3529757     t=   661778.7
Qu     163102 E=     -400.9656735711 steps=  360 RMS= 0.93250E-03 Markov E=    -411.3529616     t=   661779.7
Qu     163103 E=     -411.3529764335 steps=  336 RMS= 0.88942E-03 Markov E=    -411.3529616     t=   661780.7
Qu     163104 E=     -411.3529684745 steps=  332 RMS= 0.96399E-03 Markov E=    -411.3529764     t=   661781.6
Qu     163105 E=     -405.6116459953 steps=  665 RMS= 0.89853E-03 Markov E=    -411.3529685     t=   661784.3
Qu     163106 E=     -389.0534175140 steps=  782 RMS= 0.96428E-03 Markov E=    -411.3529685     t=   661787.5
Qu     163107 E=     -411.3529745464 steps=  437 RMS= 0.87860E-03 Markov E=    -411.3529685     t=   661788.9
Qu     163108 E=     -406.9148245762 steps=  552 RMS= 0.85736E-03 Markov E=    -411.3529745     t=   661791.0
Qu     163109 E=     -396.3644051104 steps=  320 RMS= 0.89374E-03 Markov E=    -411.3529745     t=   661791.9
Qu     163110 E=     -406.9148074927 steps=  442 RMS= 0.94810E-03 Markov E=    -411.3529745     t=   661793.3
Qu     163111 E=     -405.5539104623 steps=  371 RMS= 0.98205E-03 Markov E=    -411.3529745     t=   661794.4
Qu     163112 E=     -403.2973623928 steps=  684 RMS= 0.85465E-03 Markov E=    -411.3529745     t=   661797.2
Qu     163113 E=     -411.3529478005 steps=  345 RMS= 0.98270E-03 Markov E=    -411.3529745     t=   661798.2
Qu     163114 E=     -403.2973621463 steps=  658 RMS= 0.91353E-03 Markov E=    -411.3529478     t=   661800.8
Qu     163115 E=     -400.3584669268 steps=  399 RMS= 0.84408E-03 Markov E=    -411.3529478     t=   661802.1
Qu     163116 E=     -404.2761345312 steps=  703 RMS= 0.91722E-03 Markov E=    -411.3529478     t=   661804.9
Qu     163117 E=     -402.7668755565 steps=  670 RMS= 0.80924E-03 Markov E=    -411.3529478     t=   661807.6
Qu     163118 E=     -403.2972707560 steps=  478 RMS= 0.91028E-03 Markov E=    -411.3529478     t=   661809.3
Qu     163119 E=     -403.2972276740 steps=  530 RMS= 0.98522E-03 Markov E=    -411.3529478     t=   661811.2
Qu     163120 E=     -403.9238235041 steps=  433 RMS= 0.92831E-03 Markov E=    -411.3529478     t=   661812.6
Qu     163121 E=     -406.9148200845 steps=  432 RMS= 0.84147E-03 Markov E=    -411.3529478     t=   661813.9
Qu     163122 E=     -392.3607600077 steps=  637 RMS= 0.94606E-03 Markov E=    -411.3529478     t=   661816.4
Qu     163123 E=     -411.3529590487 steps=  340 RMS= 0.85638E-03 Markov E=    -411.3529478     t=   661817.4
Qu     163124 E=     -411.3529338246 steps=  284 RMS= 0.93790E-03 Markov E=    -411.3529590     t=   661818.1
Qu     163125 E=     -411.3529773704 steps=  420 RMS= 0.95218E-03 Markov E=    -411.3529338     t=   661819.5
Qu     163126 E=     -373.3718775112 steps=  595 RMS= 0.94860E-03 Markov E=    -411.3529774     t=   661821.7
Qu     163127 E=     -382.5173089389 steps=  461 RMS= 0.93756E-03 Markov E=    -411.3529774     t=   661823.3
Qu     163128 E=     -411.3528946047 steps=  229 RMS= 0.97533E-03 Markov E=    -411.3529774     t=   661823.8
Qu     163129 E=     -404.2761791660 steps=  566 RMS= 0.96573E-03 Markov E=    -411.3528946     t=   661825.9
Qu     163130 E=     -411.3529372478 steps=  313 RMS= 0.99883E-03 Markov E=    -411.3528946     t=   661826.8
Qu     163131 E=     -391.7583591378 steps=  953 RMS= 0.87571E-03 Markov E=    -411.3529372     t=   661831.1
Qu     163132 E=     -406.5221865953 steps=  340 RMS= 0.87067E-03 Markov E=    -411.3529372     t=   661832.1
Qu     163133 E=     -406.9147553080 steps=  776 RMS= 0.93527E-03 Markov E=    -411.3529372     t=   661835.3
Qu     163134 E=     -393.6043102926 steps=  397 RMS= 0.96265E-03 Markov E=    -411.3529372     t=   661836.5
Qu     163135 E=     -405.6116429151 steps=  384 RMS= 0.70547E-03 Markov E=    -411.3529372     t=   661837.7
Qu     163136 E=     -403.3195066123 steps=  703 RMS= 0.78733E-03 Markov E=    -411.3529372     t=   661840.5
Qu     163137 E=     -403.4322394227 steps=  387 RMS= 0.83513E-03 Markov E=    -411.3529372     t=   661841.7
Qu     163138 E=     -395.3662864859 steps=  663 RMS= 0.88233E-03 Markov E=    -411.3529372     t=   661844.3
Qu     163139 E=     -406.9148078928 steps=  533 RMS= 0.97225E-03 Markov E=    -411.3529372     t=   661846.2
Qu     163140 E=     -406.9148285457 steps=  492 RMS= 0.98076E-03 Markov E=    -411.3529372     t=   661847.9
Qu     163141 E=     -402.7139366079 steps=  501 RMS= 0.95218E-03 Markov E=    -411.3529372     t=   661849.6
Qu     163142 E=     -411.3529462598 steps=  330 RMS= 0.89320E-03 Markov E=    -411.3529372     t=   661850.6
Qu     163143 E=     -401.8346230061 steps=  404 RMS= 0.83208E-03 Markov E=    -411.3529463     t=   661851.8
Qu     163144 E=     -403.2973426529 steps=  500 RMS= 0.81082E-03 Markov E=    -411.3529463     t=   661853.5
Qu     163145 E=     -401.6402028221 steps=  338 RMS= 0.78493E-03 Markov E=    -411.3529463     t=   661854.5
Qu     163146 E=     -413.4308627201 steps=  339 RMS= 0.97760E-03 Markov E=    -411.3529463     t=   661855.4
Qu     163147 E=     -409.7215157201 steps=  513 RMS= 0.95664E-03 Markov E=    -413.4308627     t=   661857.3
Qu     163148 E=     -403.6532436997 steps=  467 RMS= 0.87388E-03 Markov E=    -413.4308627     t=   661858.8
Qu     163149 E=     -404.7192354820 steps=  852 RMS= 0.97158E-03 Markov E=    -413.4308627     t=   661862.5
Qu     163150 E=     -402.0699835331 steps=  474 RMS= 0.73803E-03 Markov E=    -413.4308627     t=   661864.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     163151 E=     -401.5634835908 steps=  344 RMS= 0.95241E-03 Markov E=    -413.4308627     t=   661865.2
Qu     163152 E=     -399.2803007009 steps=  565 RMS= 0.99669E-03 Markov E=    -413.4308627     t=   661867.3
Qu     163153 E=     -403.8624532144 steps=  401 RMS= 0.82445E-03 Markov E=    -413.4308627     t=   661868.5
Qu     163154 E=     -411.3529648504 steps=  371 RMS= 0.95045E-03 Markov E=    -413.4308627     t=   661869.6
Qu     163155 E=     -413.4308867906 steps=  332 RMS= 0.88598E-03 Markov E=    -413.4308627     t=   661870.5
Qu     163156 E=     -404.7192202758 steps=  532 RMS= 0.93022E-03 Markov E=    -413.4308868     t=   661872.5
Qu     163157 E=     -405.8456963109 steps=  342 RMS= 0.86628E-03 Markov E=    -413.4308868     t=   661873.4
Qu     163158 E=     -377.4284643544 steps=  462 RMS= 0.91541E-03 Markov E=    -413.4308868     t=   661875.0
Qu     163159 E=     -401.1376109055 steps=  570 RMS= 0.88903E-03 Markov E=    -413.4308868     t=   661877.1
Qu     163160 E=     -402.4775666950 steps=  397 RMS= 0.93583E-03 Markov E=    -413.4308868     t=   661878.4
Qu     163161 E=     -413.4309026477 steps=  384 RMS= 0.93085E-03 Markov E=    -413.4308868     t=   661879.5
Qu     163162 E=     -413.4308890482 steps=  319 RMS= 0.65808E-03 Markov E=    -413.4309026     t=   661880.4
Qu     163163 E=     -403.5623187363 steps=  774 RMS= 0.69509E-03 Markov E=    -413.4308890     t=   661883.7
Qu     163164 E=     -413.4309012536 steps=  346 RMS= 0.60696E-03 Markov E=    -413.4308890     t=   661884.7
Qu     163165 E=     -401.9594233774 steps=  570 RMS= 0.98932E-03 Markov E=    -413.4309013     t=   661886.9
Qu     163166 E=     2937.3303144618 steps=  832 RMS= 0.81080E-03 Markov E=    -413.4309013     t=   661890.4
Qu     163167 E=     -405.5539012980 steps=  779 RMS= 0.98614E-03 Markov E=    -413.4309013     t=   661893.7
Qu     163168 E=     -399.8599176439 steps=  535 RMS= 0.88294E-03 Markov E=    -413.4309013     t=   661895.7
Qu     163169 E=     -409.7215268254 steps=  394 RMS= 0.98556E-03 Markov E=    -413.4309013     t=   661896.9
Qu     163170 E=     -407.2403849016 steps=  440 RMS= 0.92215E-03 Markov E=    -413.4309013     t=   661898.3
Qu     163171 E=     -402.0699914872 steps=  474 RMS= 0.97949E-03 Markov E=    -413.4309013     t=   661899.9
Qu     163172 E=     -387.4886365816 steps=  724 RMS= 0.97970E-03 Markov E=    -413.4309013     t=   661903.0
Qu     163173 E=     -413.4308932434 steps=  362 RMS= 0.84571E-03 Markov E=    -413.4309013     t=   661904.0
Qu     163174 E=     -407.2404204400 steps=  715 RMS= 0.44159E-03 Markov E=    -413.4308932     t=   661907.0
Qu     163175 E=     -401.6608219214 steps=  503 RMS= 0.85000E-03 Markov E=    -413.4308932     t=   661908.8
Qu     163176 E=     -405.5539465293 steps=  513 RMS= 0.92614E-03 Markov E=    -413.4308932     t=   661910.7
Qu     163177 E=     -404.7190404588 steps=  687 RMS= 0.72579E-03 Markov E=    -413.4308932     t=   661913.5
Qu     163178 E=     -408.7909783075 steps=  472 RMS= 0.95182E-03 Markov E=    -413.4308932     t=   661915.1
Qu     163179 E=     -413.4308998601 steps=  412 RMS= 0.79679E-03 Markov E=    -413.4308932     t=   661916.4
Qu     163180 E=     -402.0699742950 steps=  478 RMS= 0.98549E-03 Markov E=    -413.4308999     t=   661918.1
Qu     163181 E=     -413.4309077239 steps=  477 RMS= 0.90434E-03 Markov E=    -413.4308999     t=   661919.8
Qu     163182 E=     -407.2403775842 steps=  764 RMS= 0.82828E-03 Markov E=    -413.4309077     t=   661923.1
Qu     163183 E=     -398.3169823172 steps=  745 RMS= 0.74220E-03 Markov E=    -413.4309077     t=   661926.3
Qu     163184 E=     -402.0699105896 steps=  689 RMS= 0.98394E-03 Markov E=    -413.4309077     t=   661929.2
Qu     163185 E=     -402.9986340946 steps=  467 RMS= 0.95970E-03 Markov E=    -413.4309077     t=   661930.8
Qu     163186 E=     -402.1264521337 steps=  650 RMS= 0.92105E-03 Markov E=    -413.4309077     t=   661933.4
Qu     163187 E=     -413.4309067932 steps=  415 RMS= 0.84561E-03 Markov E=    -413.4309077     t=   661934.7
Qu     163188 E=     -389.1311166209 steps=  976 RMS= 0.90320E-03 Markov E=    -413.4309068     t=   661939.1
Qu     163189 E=     -404.6871892691 steps=  838 RMS= 0.97050E-03 Markov E=    -413.4309068     t=   661942.7
Qu     163190 E=     -400.1492452422 steps=  498 RMS= 0.84927E-03 Markov E=    -413.4309068     t=   661944.5
Qu     163191 E=     -401.3877256894 steps=  450 RMS= 0.84363E-03 Markov E=    -413.4309068     t=   661945.9
Qu     163192 E=     -404.7191940188 steps=  747 RMS= 0.91459E-03 Markov E=    -413.4309068     t=   661949.0
Qu     163193 E=     -407.2404034542 steps=  656 RMS= 0.86754E-03 Markov E=    -413.4309068     t=   661951.7
Qu     163194 E=     -413.4308935042 steps=  699 RMS= 0.90039E-03 Markov E=    -413.4309068     t=   661954.6
Qu     163195 E=     -403.6532793688 steps=  486 RMS= 0.57727E-03 Markov E=    -413.4308935     t=   661956.3
Qu     163196 E=     -407.2403624768 steps=  352 RMS= 0.99975E-03 Markov E=    -413.4308935     t=   661957.3
Qu     163197 E=     -403.5619558307 steps=  483 RMS= 0.92605E-03 Markov E=    -413.4308935     t=   661958.9
Qu     163198 E=     -413.4309127178 steps=  597 RMS= 0.98877E-03 Markov E=    -413.4308935     t=   661961.3
Qu     163199 E=   147628.2299864356 steps= 4934 RMS= 0.96084E-03 Markov E=    -413.4309127     t=   661989.2
Qu     163200 E=     -393.5244076450 steps= 1021 RMS= 0.86491E-03 Markov E=    -413.4309127     t=   661993.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     163201 E=     -413.4308513780 steps=  321 RMS= 0.97544E-03 Markov E=    -413.4309127     t=   661994.9
Qu     163202 E=     -393.3948002060 steps=  780 RMS= 0.98986E-03 Markov E=    -413.4308514     t=   661998.2
Qu     163203 E=     -413.4308907746 steps=  316 RMS= 0.84559E-03 Markov E=    -413.4308514     t=   661999.1
Qu     163204 E=     -403.5619797384 steps=  627 RMS= 0.87779E-03 Markov E=    -413.4308908     t=   662001.6
Qu     163205 E=     -403.5619708689 steps=  654 RMS= 0.97168E-03 Markov E=    -413.4308908     t=   662004.2
Qu     163206 E=     -409.7214538356 steps=  309 RMS= 0.99196E-03 Markov E=    -413.4308908     t=   662005.1
Qu     163207 E=     -381.3134962456 steps=  371 RMS= 0.94370E-03 Markov E=    -413.4308908     t=   662006.2
Qu     163208 E=     -413.4309034720 steps=  342 RMS= 0.92414E-03 Markov E=    -413.4308908     t=   662007.2
Qu     163209 E=     -403.6532665843 steps=  433 RMS= 0.98216E-03 Markov E=    -413.4309035     t=   662008.5
Qu     163210 E=     -398.7074221517 steps=  405 RMS= 0.92944E-03 Markov E=    -413.4309035     t=   662009.8
Qu     163211 E=     -399.2801949791 steps=  489 RMS= 0.95645E-03 Markov E=    -413.4309035     t=   662011.5
WARNING - Quench  163212  did not converge
Qu     163212 E=  1644845.7250389600 steps=10000 RMS=  1.8502     Markov E=    -413.4309035     t=   662067.7
Qu     163213 E=     -403.2505363162 steps=  551 RMS= 0.87794E-03 Markov E=    -413.4309035     t=   662069.7
Qu     163214 E=     -405.1717051116 steps=  357 RMS= 0.94926E-03 Markov E=    -413.4309035     t=   662070.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163215  did not converge
Qu     163215 E=   418580.4740830766 steps= 4716 RMS= 0.21523E-02 Markov E=    -413.4309035     t=   662097.1
Qu     163216 E=     -385.9251339649 steps=  847 RMS= 0.80325E-03 Markov E=    -413.4309035     t=   662100.9
Qu     163217 E=     -403.5619526776 steps=  414 RMS= 0.97787E-03 Markov E=    -413.4309035     t=   662102.2
Qu     163218 E=     -403.8624302982 steps=  462 RMS= 0.94334E-03 Markov E=    -413.4309035     t=   662103.8
Qu     163219 E=     -405.8456713905 steps=  361 RMS= 0.91315E-03 Markov E=    -413.4309035     t=   662104.8
Qu     163220 E=     -402.4775751034 steps=  345 RMS= 0.72420E-03 Markov E=    -413.4309035     t=   662105.8
Qu     163221 E=     -403.5618443981 steps=  506 RMS= 0.91059E-03 Markov E=    -413.4309035     t=   662107.6
Qu     163222 E=     -413.4308639265 steps=  268 RMS= 0.97766E-03 Markov E=    -413.4309035     t=   662108.3
Qu     163223 E=     -403.9237920859 steps=  504 RMS= 0.96804E-03 Markov E=    -413.4308639     t=   662110.1
Qu     163224 E=     -405.8456927455 steps=  364 RMS= 0.98678E-03 Markov E=    -413.4308639     t=   662111.2
Qu     163225 E=     -413.4308768289 steps=  339 RMS= 0.94304E-03 Markov E=    -413.4308639     t=   662112.1
Qu     163226 E=     -403.8624214641 steps=  566 RMS= 0.92663E-03 Markov E=    -413.4308768     t=   662114.3
Qu     163227 E=     -391.7736649310 steps=  946 RMS= 0.67156E-03 Markov E=    -413.4308768     t=   662118.5
Qu     163228 E=     -402.0699786072 steps=  389 RMS= 0.84957E-03 Markov E=    -413.4308768     t=   662119.7
Qu     163229 E=     -413.4308895484 steps=  337 RMS= 0.89918E-03 Markov E=    -413.4308768     t=   662120.7
Qu     163230 E=     -389.0397338068 steps=  395 RMS= 0.75988E-03 Markov E=    -413.4308895     t=   662121.9
Qu     163231 E=     -409.7215176470 steps=  346 RMS= 0.95706E-03 Markov E=    -413.4308895     t=   662122.9
Qu     163232 E=     -413.4308480236 steps=  487 RMS= 0.98544E-03 Markov E=    -413.4308895     t=   662124.6
Qu     163233 E=     -398.6628750907 steps=  391 RMS= 0.86735E-03 Markov E=    -413.4308480     t=   662125.8
Qu     163234 E=     -413.4309189146 steps=  796 RMS= 0.78620E-03 Markov E=    -413.4308480     t=   662129.2
Qu     163235 E=     2967.4045391896 steps=  966 RMS= 0.96279E-03 Markov E=    -413.4309189     t=   662133.7
Qu     163236 E=     -413.4309009868 steps=  430 RMS= 0.76276E-03 Markov E=    -413.4309189     t=   662135.1
Qu     163237 E=     -404.8324183367 steps=  403 RMS= 0.88286E-03 Markov E=    -413.4309010     t=   662136.4
Qu     163238 E=     -389.0111387791 steps=  726 RMS= 0.80687E-03 Markov E=    -413.4309010     t=   662139.4
Qu     163239 E=     -403.9919914476 steps=  424 RMS= 0.90821E-03 Markov E=    -413.4309010     t=   662140.7
Qu     163240 E=     -405.8456731863 steps=  349 RMS= 0.98535E-03 Markov E=    -413.4309010     t=   662141.8
Qu     163241 E=     -413.4308886508 steps=  280 RMS= 0.88672E-03 Markov E=    -413.4309010     t=   662142.5
Qu     163242 E=   407357.2699870344 steps= 8840 RMS= 0.96403E-03 Markov E=    -413.4308887     t=   662192.7
Qu     163243 E=     -403.5619385954 steps=  444 RMS= 0.93032E-03 Markov E=    -413.4308887     t=   662194.2
Qu     163244 E=     -409.7215168018 steps=  316 RMS= 0.90371E-03 Markov E=    -413.4308887     t=   662195.1
Qu     163245 E=     -403.5619115744 steps=  650 RMS= 0.98417E-03 Markov E=    -413.4308887     t=   662197.6
Qu     163246 E=     -405.2659614349 steps=  350 RMS= 0.96015E-03 Markov E=    -413.4308887     t=   662198.6
Qu     163247 E=     -413.4308929922 steps=  333 RMS= 0.97506E-03 Markov E=    -413.4308887     t=   662199.6
Qu     163248 E=     -405.8456691881 steps=  314 RMS= 0.96206E-03 Markov E=    -413.4308930     t=   662200.5
Qu     163249 E=     -402.0699869889 steps=  516 RMS= 0.99030E-03 Markov E=    -413.4308930     t=   662202.3
Qu     163250 E=     -406.5367983291 steps=  343 RMS= 0.95582E-03 Markov E=    -413.4308930     t=   662203.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     163251 E=     -413.4308900744 steps=  343 RMS= 0.72511E-03 Markov E=    -413.4308930     t=   662204.3
Qu     163252 E=     -413.4308583996 steps=  355 RMS= 0.89974E-03 Markov E=    -413.4308901     t=   662205.3
Qu     163253 E=     -403.6532462636 steps=  377 RMS= 0.99007E-03 Markov E=    -413.4308584     t=   662206.4
Qu     163254 E=     -413.4308386766 steps=  259 RMS= 0.99802E-03 Markov E=    -413.4308584     t=   662207.1
Qu     163255 E=     -413.4308724712 steps=  273 RMS= 0.91220E-03 Markov E=    -413.4308387     t=   662207.8
Qu     163256 E=     -401.9635239159 steps=  653 RMS= 0.91993E-03 Markov E=    -413.4308725     t=   662210.4
Qu     163257 E=     -413.4308859378 steps=  288 RMS= 0.94343E-03 Markov E=    -413.4308725     t=   662211.2
Qu     163258 E=     -402.4775778371 steps=  482 RMS= 0.94497E-03 Markov E=    -413.4308859     t=   662212.8
Qu     163259 E=     -403.6532080083 steps=  370 RMS= 0.92630E-03 Markov E=    -413.4308859     t=   662213.9
Qu     163260 E=     -404.7191998611 steps=  774 RMS= 0.98917E-03 Markov E=    -413.4308859     t=   662217.1
Qu     163261 E=     -407.2404163782 steps=  444 RMS= 0.92560E-03 Markov E=    -413.4308859     t=   662218.6
Qu     163262 E=     -402.0699530274 steps=  342 RMS= 0.92005E-03 Markov E=    -413.4308859     t=   662219.6
Qu     163263 E=     -407.2403975038 steps=  429 RMS= 0.99398E-03 Markov E=    -413.4308859     t=   662221.0
Qu     163264 E=     -404.3435026310 steps=  345 RMS= 0.95680E-03 Markov E=    -413.4308859     t=   662222.0
Qu     163265 E=     -413.4308954840 steps=  314 RMS= 0.95606E-03 Markov E=    -413.4308859     t=   662222.9
Qu     163266 E=     -403.6532658333 steps=  360 RMS= 0.94293E-03 Markov E=    -413.4308955     t=   662224.0
Qu     163267 E=     -401.5634922589 steps=  323 RMS= 0.87729E-03 Markov E=    -413.4308955     t=   662224.9
Qu     163268 E=     -413.4308970992 steps=  326 RMS= 0.79142E-03 Markov E=    -413.4308955     t=   662225.8
Qu     163269 E=     -413.4308536988 steps=  410 RMS= 0.93957E-03 Markov E=    -413.4308971     t=   662227.1
Qu     163270 E=     -407.2403719958 steps=  369 RMS= 0.98799E-03 Markov E=    -413.4308537     t=   662228.2
Qu     163271 E=     -413.4309036294 steps=  270 RMS= 0.84939E-03 Markov E=    -413.4308537     t=   662228.9
Qu     163272 E=     -413.4308895451 steps=  312 RMS= 0.90404E-03 Markov E=    -413.4309036     t=   662229.8
Qu     163273 E=     -405.8456954769 steps=  373 RMS= 0.97298E-03 Markov E=    -413.4308895     t=   662230.9
Qu     163274 E=     -394.3961867704 steps=  503 RMS= 0.83168E-03 Markov E=    -413.4308895     t=   662232.7
Qu     163275 E=     -387.6077963351 steps=  405 RMS= 0.88629E-03 Markov E=    -413.4308895     t=   662233.9
Qu     163276 E=     -413.4308695983 steps=  305 RMS= 0.84562E-03 Markov E=    -413.4308895     t=   662234.8
Qu     163277 E=     -402.7514728611 steps=  633 RMS= 0.92241E-03 Markov E=    -413.4308696     t=   662237.3
Qu     163278 E=     -402.0699682151 steps=  326 RMS= 0.92448E-03 Markov E=    -413.4308696     t=   662238.2
Qu     163279 E=     -405.7157951521 steps=  421 RMS= 0.80123E-03 Markov E=    -413.4308696     t=   662239.6
Qu     163280 E=     -389.6322560400 steps=  802 RMS= 0.63894E-03 Markov E=    -413.4308696     t=   662243.0
Qu     163281 E=     -404.3434792566 steps=  334 RMS= 0.91646E-03 Markov E=    -413.4308696     t=   662243.9
Qu     163282 E=     -402.0699833560 steps=  310 RMS= 0.89335E-03 Markov E=    -413.4308696     t=   662244.8
Qu     163283 E=     -407.2403893988 steps=  367 RMS= 0.98607E-03 Markov E=    -413.4308696     t=   662245.9
Qu     163284 E=     -413.4309059990 steps=  269 RMS= 0.91091E-03 Markov E=    -413.4308696     t=   662246.6
Qu     163285 E=     -385.9602691923 steps=  664 RMS= 0.91358E-03 Markov E=    -413.4309060     t=   662249.2
Qu     163286 E=     3300.4307155226 steps=  469 RMS= 0.89136E-03 Markov E=    -413.4309060     t=   662250.9
Qu     163287 E=     -399.7975953875 steps=  470 RMS= 0.98379E-03 Markov E=    -413.4309060     t=   662252.5
Qu     163288 E=     -405.1717228675 steps=  360 RMS= 0.89964E-03 Markov E=    -413.4309060     t=   662253.5
Qu     163289 E=     -402.0699892008 steps=  333 RMS= 0.74941E-03 Markov E=    -413.4309060     t=   662254.4
Qu     163290 E=     -404.7192135635 steps=  627 RMS= 0.67913E-03 Markov E=    -413.4309060     t=   662256.9
Qu     163291 E=     -400.1500441487 steps=  351 RMS= 0.97787E-03 Markov E=    -413.4309060     t=   662258.0
Qu     163292 E=     -413.4308943836 steps=  283 RMS= 0.99962E-03 Markov E=    -413.4309060     t=   662258.7
Qu     163293 E=     -402.0699782872 steps=  369 RMS= 0.93172E-03 Markov E=    -413.4308944     t=   662259.8
Qu     163294 E=     -383.5545520870 steps=  580 RMS= 0.81034E-03 Markov E=    -413.4308944     t=   662262.0
Qu     163295 E=     -413.4308741081 steps=  276 RMS= 0.99720E-03 Markov E=    -413.4308944     t=   662262.7
Qu     163296 E=     -409.7214985948 steps=  297 RMS= 0.86530E-03 Markov E=    -413.4308741     t=   662263.5
Qu     163297 E=     -407.9481227510 steps=  367 RMS= 0.97790E-03 Markov E=    -413.4308741     t=   662264.6
Qu     163298 E=     -404.1974052151 steps=  429 RMS= 0.85993E-03 Markov E=    -413.4308741     t=   662266.0
Qu     163299 E=     -409.7215307318 steps=  293 RMS= 0.93223E-03 Markov E=    -413.4308741     t=   662266.8
Qu     163300 E=     -413.4308834139 steps=  330 RMS= 0.98580E-03 Markov E=    -413.4308741     t=   662267.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     163301 E=     -402.4775804749 steps=  388 RMS= 0.87992E-03 Markov E=    -413.4308834     t=   662269.0
Qu     163302 E=     -405.2659592767 steps=  339 RMS= 0.79906E-03 Markov E=    -413.4308834     t=   662269.9
Qu     163303 E=     -409.7215306014 steps=  307 RMS= 0.81365E-03 Markov E=    -413.4308834     t=   662270.8
Qu     163304 E=     -402.0699793384 steps=  346 RMS= 0.95940E-03 Markov E=    -413.4308834     t=   662271.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163305  did not converge
Qu     163305 E=   407365.6709350661 steps= 6298 RMS= 0.30167E-02 Markov E=    -413.4308834     t=   662308.2
Qu     163306 E=     -413.4308918945 steps=  375 RMS= 0.81031E-03 Markov E=    -413.4308834     t=   662309.3
Qu     163307 E=     -402.0699586019 steps=  529 RMS= 0.83464E-03 Markov E=    -413.4308919     t=   662311.3
Qu     163308 E=     -413.4308827507 steps=  439 RMS= 0.86630E-03 Markov E=    -413.4308919     t=   662312.8
Qu     163309 E=     -403.7288427003 steps=  293 RMS= 0.89817E-03 Markov E=    -413.4308828     t=   662313.6
Qu     163310 E=     -407.2403983387 steps=  435 RMS= 0.93215E-03 Markov E=    -413.4308828     t=   662315.0
Qu     163311 E=     -413.4308908066 steps=  335 RMS= 0.77498E-03 Markov E=    -413.4308828     t=   662316.0
Qu     163312 E=     -403.8624534785 steps=  435 RMS= 0.99152E-03 Markov E=    -413.4308908     t=   662317.4
Qu     163313 E=     -413.4308962614 steps=  314 RMS= 0.83266E-03 Markov E=    -413.4308908     t=   662318.3
Qu     163314 E=     -409.7215098142 steps=  327 RMS= 0.86972E-03 Markov E=    -413.4308963     t=   662319.2
Qu     163315 E=     -398.9438102175 steps=  321 RMS= 0.91212E-03 Markov E=    -413.4308963     t=   662320.1
Qu     163316 E=     -413.4309034766 steps=  464 RMS= 0.98133E-03 Markov E=    -413.4308963     t=   662321.7
Qu     163317 E=     -403.5619759058 steps=  525 RMS= 0.98583E-03 Markov E=    -413.4309035     t=   662323.6
Qu     163318 E=     -401.1364800208 steps=  374 RMS= 0.80509E-03 Markov E=    -413.4309035     t=   662324.7
Qu     163319 E=     -413.4308584734 steps=  282 RMS= 0.97818E-03 Markov E=    -413.4309035     t=   662325.5
Qu     163320 E=     -399.2803173529 steps=  503 RMS= 0.81897E-03 Markov E=    -413.4308585     t=   662327.3
Qu     163321 E=     -402.2659792348 steps=  635 RMS= 0.89143E-03 Markov E=    -413.4308585     t=   662329.8
Qu     163322 E=     -413.4308892924 steps=  280 RMS= 0.91189E-03 Markov E=    -413.4308585     t=   662330.6
Qu     163323 E=     -405.8456927679 steps=  306 RMS= 0.81941E-03 Markov E=    -413.4308893     t=   662331.4
Qu     163324 E=     -405.6688660828 steps=  301 RMS= 0.88978E-03 Markov E=    -413.4308893     t=   662332.3
Qu     163325 E=     -413.4308848150 steps=  326 RMS= 0.90070E-03 Markov E=    -413.4308893     t=   662333.2
Qu     163326 E=     -404.3435100613 steps=  374 RMS= 0.87219E-03 Markov E=    -413.4308848     t=   662334.3
Qu     163327 E=     -399.2802975850 steps=  411 RMS= 0.83571E-03 Markov E=    -413.4308848     t=   662335.6
Qu     163328 E=     -400.6651192535 steps=  364 RMS= 0.95092E-03 Markov E=    -413.4308848     t=   662336.7
Qu     163329 E=     -395.8194919466 steps=  492 RMS= 0.87719E-03 Markov E=    -413.4308848     t=   662338.4
Qu     163330 E=     -379.4019676199 steps=  491 RMS= 0.88747E-03 Markov E=    -413.4308848     t=   662340.1
Qu     163331 E=     -405.1716977365 steps=  292 RMS= 0.78717E-03 Markov E=    -413.4308848     t=   662340.9
Qu     163332 E=     -403.6532748574 steps=  394 RMS= 0.97483E-03 Markov E=    -413.4308848     t=   662342.1
Qu     163333 E=     -400.0771922761 steps=  469 RMS= 0.90674E-03 Markov E=    -413.4308848     t=   662343.7
Qu     163334 E=     -409.7215040203 steps=  310 RMS= 0.92236E-03 Markov E=    -413.4308848     t=   662344.6
Qu     163335 E=     -413.4308283680 steps=  314 RMS= 0.99889E-03 Markov E=    -413.4308848     t=   662345.5
Qu     163336 E=     -402.6051679662 steps=  448 RMS= 0.88092E-03 Markov E=    -413.4308284     t=   662347.0
Qu     163337 E=     -413.4308870323 steps=  301 RMS= 0.96892E-03 Markov E=    -413.4308284     t=   662347.8
Qu     163338 E=     -403.5619792917 steps=  413 RMS= 0.63433E-03 Markov E=    -413.4308870     t=   662349.1
Qu     163339 E=     -404.7192314586 steps=  705 RMS= 0.67154E-03 Markov E=    -413.4308870     t=   662352.1
Qu     163340 E=     -403.7288541995 steps=  279 RMS= 0.97078E-03 Markov E=    -413.4308870     t=   662352.8
Qu     163341 E=     -413.4308906178 steps=  290 RMS= 0.95160E-03 Markov E=    -413.4308870     t=   662353.6
Qu     163342 E=     -398.9438266745 steps=  356 RMS= 0.88364E-03 Markov E=    -413.4308906     t=   662354.6
Qu     163343 E=     -409.7214933986 steps=  323 RMS= 0.99647E-03 Markov E=    -413.4308906     t=   662355.5
Qu     163344 E=     -377.7253388260 steps=  660 RMS= 0.96932E-03 Markov E=    -413.4308906     t=   662358.2
Qu     163345 E=     -405.8456941640 steps=  355 RMS= 0.72754E-03 Markov E=    -413.4308906     t=   662359.3
Qu     163346 E=   147631.8768071059 steps= 4430 RMS= 0.95411E-03 Markov E=    -413.4308906     t=   662384.1
Qu     163347 E=     -409.7215212403 steps=  320 RMS= 0.80889E-03 Markov E=    -413.4308906     t=   662385.0
Qu     163348 E=     -392.0333447148 steps=  539 RMS= 0.86130E-03 Markov E=    -413.4308906     t=   662387.0
Qu     163349 E=     -405.8456846022 steps=  322 RMS= 0.97070E-03 Markov E=    -413.4308906     t=   662387.9
Qu     163350 E=     -407.2404007326 steps=  385 RMS= 0.96818E-03 Markov E=    -413.4308906     t=   662389.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     163351 E=     -403.9238288298 steps=  388 RMS= 0.79161E-03 Markov E=    -413.4308906     t=   662390.3
Qu     163352 E=     -411.3529600982 steps=  335 RMS= 0.87961E-03 Markov E=    -413.4308906     t=   662391.2
Qu     163353 E=     -413.4308727043 steps=  277 RMS= 0.96497E-03 Markov E=    -413.4308906     t=   662392.0
Qu     163354 E=     -400.6386544383 steps=  424 RMS= 0.84817E-03 Markov E=    -413.4308727     t=   662393.3
Qu     163355 E=     -413.4308599684 steps=  335 RMS= 0.99744E-03 Markov E=    -413.4308727     t=   662394.3
Qu     163356 E=     -403.7288619261 steps=  338 RMS= 0.97655E-03 Markov E=    -413.4308600     t=   662395.3
Qu     163357 E=     -406.5221481940 steps=  329 RMS= 0.85913E-03 Markov E=    -413.4308600     t=   662396.2
Qu     163358 E=     -413.4308824147 steps=  309 RMS= 0.88229E-03 Markov E=    -413.4308600     t=   662397.1
Qu     163359 E=     -405.1717242819 steps=  421 RMS= 0.99469E-03 Markov E=    -413.4308824     t=   662398.4
Qu     163360 E=     -413.4308943708 steps=  285 RMS= 0.81416E-03 Markov E=    -413.4308824     t=   662399.2
Qu     163361 E=     -413.4308798297 steps=  291 RMS= 0.94783E-03 Markov E=    -413.4308944     t=   662400.0
Qu     163362 E=     -404.7192249047 steps=  603 RMS= 0.79943E-03 Markov E=    -413.4308798     t=   662402.4
Qu     163363 E=     -404.7418756117 steps=  765 RMS= 0.75911E-03 Markov E=    -413.4308798     t=   662405.7
Qu     163364 E=     -392.3132001377 steps=  521 RMS= 0.97020E-03 Markov E=    -413.4308798     t=   662407.6
Qu     163365 E=     -403.2505126676 steps=  331 RMS= 0.88126E-03 Markov E=    -413.4308798     t=   662408.6
Qu     163366 E=     -403.5619699242 steps=  512 RMS= 0.84401E-03 Markov E=    -413.4308798     t=   662410.4
Qu     163367 E=     -413.4308364666 steps=  286 RMS= 0.93982E-03 Markov E=    -413.4308798     t=   662411.1
Qu     163368 E=     -398.6030545517 steps=  463 RMS= 0.80939E-03 Markov E=    -413.4308365     t=   662412.7
Qu     163369 E=     -403.5619830857 steps=  480 RMS= 0.77973E-03 Markov E=    -413.4308365     t=   662414.3
Qu     163370 E=     -401.0275621105 steps=  473 RMS= 0.81280E-03 Markov E=    -413.4308365     t=   662416.0
Qu     163371 E=     -392.2917205054 steps=  353 RMS= 0.97585E-03 Markov E=    -413.4308365     t=   662417.0
Qu     163372 E=     -413.4308623371 steps=  288 RMS= 0.92974E-03 Markov E=    -413.4308365     t=   662417.8
Qu     163373 E=     -392.4269083185 steps=  821 RMS= 0.94767E-03 Markov E=    -413.4308623     t=   662421.3
Qu     163374 E=     -403.5619662505 steps=  558 RMS= 0.79735E-03 Markov E=    -413.4308623     t=   662423.4
Qu     163375 E=     -397.6489913101 steps=  402 RMS= 0.84165E-03 Markov E=    -413.4308623     t=   662424.6
Qu     163376 E=     -400.0771461316 steps=  344 RMS= 0.73415E-03 Markov E=    -413.4308623     t=   662425.6
Qu     163377 E=     -403.2505179673 steps=  322 RMS= 0.88688E-03 Markov E=    -413.4308623     t=   662426.5
Qu     163378 E=     -403.5619832164 steps=  485 RMS= 0.73058E-03 Markov E=    -413.4308623     t=   662428.2
Qu     163379 E=     -403.6567114645 steps=  444 RMS= 0.81558E-03 Markov E=    -413.4308623     t=   662429.7
Qu     163380 E=     -404.7192189048 steps=  734 RMS= 0.73728E-03 Markov E=    -413.4308623     t=   662432.7
Qu     163381 E=     -403.5619801250 steps=  473 RMS= 0.98570E-03 Markov E=    -413.4308623     t=   662434.3
Qu     163382 E=     -403.5619747094 steps=  387 RMS= 0.64160E-03 Markov E=    -413.4308623     t=   662435.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163383  did not converge
Qu     163383 E=   919926.9112224815 steps= 7690 RMS= 0.12462E-01 Markov E=    -413.4308623     t=   662478.8
Qu     163384 E=     -407.2403463044 steps=  351 RMS= 0.95612E-03 Markov E=    -413.4308623     t=   662479.8
Qu     163385 E=     -407.2403914981 steps=  364 RMS= 0.88749E-03 Markov E=    -413.4308623     t=   662480.9
Qu     163386 E=     -403.2330254593 steps=  320 RMS= 0.80340E-03 Markov E=    -413.4308623     t=   662481.8
Qu     163387 E=     -413.4308883644 steps=  299 RMS= 0.97716E-03 Markov E=    -413.4308623     t=   662482.6
Qu     163388 E=     -389.6521160695 steps=  583 RMS= 0.93311E-03 Markov E=    -413.4308884     t=   662484.8
Qu     163389 E=     -402.9986291452 steps=  345 RMS= 0.80960E-03 Markov E=    -413.4308884     t=   662485.8
Qu     163390 E=     -390.9743583705 steps=  501 RMS= 0.88451E-03 Markov E=    -413.4308884     t=   662487.6
Qu     163391 E=     -398.6644986880 steps=  934 RMS= 0.70180E-03 Markov E=    -413.4308884     t=   662491.7
Qu     163392 E=     -407.2404055900 steps=  383 RMS= 0.85540E-03 Markov E=    -413.4308884     t=   662492.9
Qu     163393 E=     -407.2404103718 steps=  427 RMS= 0.60986E-03 Markov E=    -413.4308884     t=   662494.3
Qu     163394 E=     -403.6532553152 steps=  394 RMS= 0.99157E-03 Markov E=    -413.4308884     t=   662495.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163395  did not converge
Qu     163395 E=   407362.8628752219 steps= 4657 RMS= 0.16006E-01 Markov E=    -413.4308884     t=   662521.9
Qu     163396 E=     -407.2403859162 steps=  360 RMS= 0.67551E-03 Markov E=    -413.4308884     t=   662522.9
Qu     163397 E=     -402.4775679984 steps=  362 RMS= 0.96581E-03 Markov E=    -413.4308884     t=   662524.0
Qu     163398 E=     -413.4308787183 steps=  313 RMS= 0.91217E-03 Markov E=    -413.4308884     t=   662524.9
Qu     163399 E=     -409.7215012426 steps=  351 RMS= 0.92119E-03 Markov E=    -413.4308787     t=   662525.9
Qu     163400 E=     -403.5619758376 steps=  648 RMS= 0.61406E-03 Markov E=    -413.4308787     t=   662528.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   18.4174 Temperature is now:    1.5000
Qu     163401 E=     -389.8628373381 steps=  368 RMS= 0.96269E-03 Markov E=    -413.4308787     t=   662529.7
Qu     163402 E=     -413.4308846582 steps=  306 RMS= 0.98780E-03 Markov E=    -413.4308787     t=   662530.5
Qu     163403 E=     -380.8758642876 steps=  494 RMS= 0.92576E-03 Markov E=    -413.4308847     t=   662532.3
Qu     163404 E=     -413.4308745426 steps=  335 RMS= 0.89407E-03 Markov E=    -413.4308847     t=   662533.2
Qu     163405 E=     -413.4308905844 steps=  271 RMS= 0.94356E-03 Markov E=    -413.4308745     t=   662533.9
Qu     163406 E=     -413.4308962176 steps=  318 RMS= 0.99120E-03 Markov E=    -413.4308906     t=   662534.8
Qu     163407 E=     -402.3036075913 steps=  395 RMS= 0.94765E-03 Markov E=    -413.4308962     t=   662536.0
Qu     163408 E=     -396.8325592356 steps=  393 RMS= 0.83078E-03 Markov E=    -413.4308962     t=   662537.2
Qu     163409 E=     -413.4308959838 steps=  333 RMS= 0.73432E-03 Markov E=    -413.4308962     t=   662538.2
Qu     163410 E=     -402.2660184605 steps=  996 RMS= 0.82091E-03 Markov E=    -413.4308960     t=   662542.8
Qu     163411 E=     -403.8624157645 steps=  303 RMS= 0.96942E-03 Markov E=    -413.4308960     t=   662543.7
Qu     163412 E=     -409.7215266009 steps=  384 RMS= 0.74367E-03 Markov E=    -413.4308960     t=   662544.9
Qu     163413 E=     -403.2505248824 steps=  404 RMS= 0.72656E-03 Markov E=    -413.4308960     t=   662546.1
Qu     163414 E=     -403.6532521539 steps=  433 RMS= 0.89974E-03 Markov E=    -413.4308960     t=   662547.5
Qu     163415 E=     -413.4308939271 steps=  290 RMS= 0.95726E-03 Markov E=    -413.4308960     t=   662548.3
Qu     163416 E=     -409.7215219971 steps=  310 RMS= 0.68223E-03 Markov E=    -413.4308939     t=   662549.2
Qu     163417 E=     -413.4308968697 steps=  390 RMS= 0.99144E-03 Markov E=    -413.4308939     t=   662550.4
Qu     163418 E=     -403.6532703421 steps=  380 RMS= 0.94004E-03 Markov E=    -413.4308969     t=   662551.5
Qu     163419 E=     -403.9238416009 steps=  385 RMS= 0.52675E-03 Markov E=    -413.4308969     t=   662552.7
Qu     163420 E=     -393.1981605108 steps=  391 RMS= 0.99411E-03 Markov E=    -413.4308969     t=   662553.9
Qu     163421 E=     -400.7907674960 steps=  374 RMS= 0.93779E-03 Markov E=    -413.4308969     t=   662555.0
Qu     163422 E=     -407.2403829001 steps=  355 RMS= 0.87871E-03 Markov E=    -413.4308969     t=   662556.1
Qu     163423 E=     -402.0699655273 steps=  317 RMS= 0.89456E-03 Markov E=    -413.4308969     t=   662557.0
Qu     163424 E=     -407.2403890335 steps=  375 RMS= 0.92770E-03 Markov E=    -413.4308969     t=   662558.1
Qu     163425 E=     -413.4308880938 steps=  291 RMS= 0.82064E-03 Markov E=    -413.4308969     t=   662558.9
Qu     163426 E=     -413.4308933995 steps=  303 RMS= 0.80462E-03 Markov E=    -413.4308881     t=   662559.7
Qu     163427 E=     -403.6532637156 steps=  411 RMS= 0.98828E-03 Markov E=    -413.4308934     t=   662561.0
Qu     163428 E=     -413.4308990071 steps=  298 RMS= 0.86954E-03 Markov E=    -413.4308934     t=   662561.8
Qu     163429 E=     -411.3529369710 steps=  317 RMS= 0.91092E-03 Markov E=    -413.4308990     t=   662562.7
Qu     163430 E=     -407.2404016322 steps=  412 RMS= 0.85486E-03 Markov E=    -413.4308990     t=   662564.0
Qu     163431 E=     -409.7215251463 steps=  391 RMS= 0.91571E-03 Markov E=    -413.4308990     t=   662565.2
Qu     163432 E=     -413.4308924251 steps=  283 RMS= 0.96499E-03 Markov E=    -413.4308990     t=   662566.0
Qu     163433 E=     -407.2404133503 steps=  396 RMS= 0.84283E-03 Markov E=    -413.4308924     t=   662567.2
Qu     163434 E=     -403.6532728204 steps=  434 RMS= 0.99459E-03 Markov E=    -413.4308924     t=   662568.6
Qu     163435 E=     -403.5619667338 steps=  403 RMS= 0.97922E-03 Markov E=    -413.4308924     t=   662569.9
Qu     163436 E=     -403.5581383449 steps=  624 RMS= 0.78122E-03 Markov E=    -413.4308924     t=   662572.3
Qu     163437 E=     -413.4308901504 steps=  308 RMS= 0.88622E-03 Markov E=    -413.4308924     t=   662573.1
Qu     163438 E=     -398.3966291023 steps=  441 RMS= 0.98895E-03 Markov E=    -413.4308902     t=   662574.6
Qu     163439 E=     -409.7214947718 steps=  313 RMS= 0.73790E-03 Markov E=    -413.4308902     t=   662575.4
Qu     163440 E=     -409.7215186255 steps=  287 RMS= 0.98076E-03 Markov E=    -409.7214948     t=   662576.2
Qu     163441 E=     -409.7215103595 steps=  326 RMS= 0.98219E-03 Markov E=    -409.7215186     t=   662577.1
Qu     163442 E=     -407.2403877530 steps=  461 RMS= 0.95837E-03 Markov E=    -409.7215104     t=   662578.7
Qu     163443 E=     -403.5619364312 steps=  568 RMS= 0.89005E-03 Markov E=    -407.2403878     t=   662580.8
Qu     163444 E=     -407.1341538917 steps=  450 RMS= 0.87369E-03 Markov E=    -407.2403878     t=   662582.2
Qu     163445 E=     -407.1341546189 steps=  337 RMS= 0.74316E-03 Markov E=    -407.1341539     t=   662583.3
Qu     163446 E=     -398.0464013191 steps=  483 RMS= 0.98943E-03 Markov E=    -407.1341546     t=   662584.9
Qu     163447 E=     -400.8175400279 steps=  414 RMS= 0.94733E-03 Markov E=    -407.1341546     t=   662586.2
Qu     163448 E=     -407.1341578086 steps=  365 RMS= 0.75940E-03 Markov E=    -407.1341546     t=   662587.2
Qu     163449 E=     -407.1341219422 steps=  330 RMS= 0.93868E-03 Markov E=    -407.1341578     t=   662588.2
Qu     163450 E=     -407.1341556654 steps=  373 RMS= 0.85035E-03 Markov E=    -407.1341219     t=   662589.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     163451 E=     -407.1341455569 steps=  325 RMS= 0.91467E-03 Markov E=    -407.1341557     t=   662590.1
Qu     163452 E=     -407.1341554230 steps=  589 RMS= 0.94323E-03 Markov E=    -407.1341456     t=   662592.4
Qu     163453 E=     -400.8175367031 steps=  427 RMS= 0.96683E-03 Markov E=    -407.1341554     t=   662593.7
Qu     163454 E=     -407.1341424384 steps=  490 RMS= 0.93321E-03 Markov E=    -407.1341554     t=   662595.4
Qu     163455 E=     -392.3004683220 steps=  495 RMS= 0.88736E-03 Markov E=    -407.1341424     t=   662597.1
Qu     163456 E=     -407.1341546852 steps=  375 RMS= 0.80456E-03 Markov E=    -407.1341424     t=   662598.2
Qu     163457 E=     -407.1341486353 steps=  351 RMS= 0.89219E-03 Markov E=    -407.1341547     t=   662599.2
Qu     163458 E=     -407.1341621814 steps=  343 RMS= 0.79866E-03 Markov E=    -407.1341486     t=   662600.2
Qu     163459 E=     -407.1341292068 steps=  335 RMS= 0.81591E-03 Markov E=    -407.1341622     t=   662601.1
Qu     163460 E=     -407.1341374744 steps=  469 RMS= 0.84912E-03 Markov E=    -407.1341292     t=   662602.7
Qu     163461 E=     -407.1341699198 steps=  345 RMS= 0.70176E-03 Markov E=    -407.1341375     t=   662603.7
Qu     163462 E=     -398.0464281969 steps=  551 RMS= 0.90039E-03 Markov E=    -407.1341699     t=   662605.8
Qu     163463 E=     -407.1341366117 steps=  326 RMS= 0.88757E-03 Markov E=    -407.1341699     t=   662606.7
Qu     163464 E=     -400.8175273650 steps=  467 RMS= 0.89136E-03 Markov E=    -407.1341366     t=   662608.2
Qu     163465 E=     -407.1341554940 steps=  248 RMS= 0.91080E-03 Markov E=    -407.1341366     t=   662608.8
Qu     163466 E=     -407.1341549342 steps=  315 RMS= 0.96720E-03 Markov E=    -407.1341555     t=   662609.7
Qu     163467 E=     -402.6920085797 steps=  409 RMS= 0.72145E-03 Markov E=    -407.1341549     t=   662610.9
Qu     163468 E=     -407.1341465522 steps=  298 RMS= 0.94884E-03 Markov E=    -407.1341549     t=   662611.7
Qu     163469 E=     -407.1341592689 steps=  376 RMS= 0.83367E-03 Markov E=    -407.1341466     t=   662612.9
Qu     163470 E=     -407.1341490417 steps=  360 RMS= 0.99837E-03 Markov E=    -407.1341593     t=   662613.9
Qu     163471 E=     -407.1341553753 steps=  754 RMS= 0.84002E-03 Markov E=    -407.1341490     t=   662617.1
Qu     163472 E=     -395.3996322194 steps=  607 RMS= 0.87292E-03 Markov E=    -407.1341554     t=   662619.4
Qu     163473 E=     -407.1341637509 steps=  466 RMS= 0.89864E-03 Markov E=    -407.1341554     t=   662621.0
Qu     163474 E=     -407.1341611094 steps=  355 RMS= 0.96705E-03 Markov E=    -407.1341638     t=   662622.0
Qu     163475 E=     -392.4258762597 steps=  719 RMS= 0.82224E-03 Markov E=    -407.1341611     t=   662625.0
Qu     163476 E=     -407.1341373013 steps=  312 RMS= 0.91178E-03 Markov E=    -407.1341611     t=   662625.9
Qu     163477 E=     -407.1341561733 steps=  371 RMS= 0.99354E-03 Markov E=    -407.1341373     t=   662626.9
Qu     163478 E=     -407.1341612164 steps=  347 RMS= 0.89099E-03 Markov E=    -407.1341562     t=   662628.0
Qu     163479 E=     -407.1341429745 steps=  334 RMS= 0.96299E-03 Markov E=    -407.1341612     t=   662628.9
Qu     163480 E=     -407.1341601081 steps=  418 RMS= 0.93641E-03 Markov E=    -407.1341430     t=   662630.3
Qu     163481 E=     -407.1341452645 steps=  417 RMS= 0.94944E-03 Markov E=    -407.1341601     t=   662631.6
Qu     163482 E=     -400.8175132899 steps=  383 RMS= 0.96674E-03 Markov E=    -407.1341453     t=   662632.8
Qu     163483 E=     -398.0464291076 steps=  596 RMS= 0.93663E-03 Markov E=    -407.1341453     t=   662635.1
Qu     163484 E=     -407.1341604223 steps=  310 RMS= 0.87943E-03 Markov E=    -407.1341453     t=   662635.9
Qu     163485 E=     -396.8060454047 steps=  654 RMS= 0.95658E-03 Markov E=    -407.1341604     t=   662638.6
Qu     163486 E=     -396.1634854812 steps=  750 RMS= 0.99873E-03 Markov E=    -407.1341604     t=   662641.8
Qu     163487 E=     -407.1341587620 steps=  305 RMS= 0.94273E-03 Markov E=    -407.1341604     t=   662642.6
Qu     163488 E=     2101.5398951133 steps=  917 RMS= 0.60677E-03 Markov E=    -407.1341588     t=   662646.7
Qu     163489 E=     -400.8175125045 steps=  739 RMS= 0.86049E-03 Markov E=    -407.1341588     t=   662649.8
Qu     163490 E=     -398.0464047436 steps=  529 RMS= 0.97170E-03 Markov E=    -407.1341588     t=   662651.8
Qu     163491 E=     -387.8849213836 steps=  615 RMS= 0.67334E-03 Markov E=    -407.1341588     t=   662654.2
Qu     163492 E=     -400.8175395804 steps=  378 RMS= 0.96323E-03 Markov E=    -407.1341588     t=   662655.3
Qu     163493 E=     -407.1341563354 steps=  330 RMS= 0.95361E-03 Markov E=    -407.1341588     t=   662656.3
Qu     163494 E=     -407.1338786756 steps=  762 RMS= 0.65803E-03 Markov E=    -407.1341563     t=   662659.5
Qu     163495 E=     -407.1341615706 steps=  385 RMS= 0.78685E-03 Markov E=    -407.1338787     t=   662660.7
Qu     163496 E=     -407.1341572832 steps=  428 RMS= 0.88216E-03 Markov E=    -407.1341616     t=   662662.0
Qu     163497 E=     3257.1272323938 steps=  495 RMS= 0.91131E-03 Markov E=    -407.1341573     t=   662663.7
Qu     163498 E=     -407.1341531474 steps=  313 RMS= 0.79431E-03 Markov E=    -407.1341573     t=   662664.6
Qu     163499 E=     -408.7325711118 steps=  300 RMS= 0.82511E-03 Markov E=    -407.1341531     t=   662665.4
Qu     163500 E=     -408.7325717547 steps=  338 RMS= 0.78371E-03 Markov E=    -408.7325711     t=   662666.3
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     163501 E=     -408.8602491894 steps=  399 RMS= 0.85332E-03 Markov E=    -408.7325718     t=   662667.6
Qu     163502 E=     -403.5190483456 steps=  413 RMS= 0.94098E-03 Markov E=    -408.8602492     t=   662668.9
Qu     163503 E=     -408.8602521785 steps=  326 RMS= 0.67602E-03 Markov E=    -408.8602492     t=   662669.9
Qu     163504 E=     -403.5190392951 steps=  406 RMS= 0.76624E-03 Markov E=    -408.8602522     t=   662671.1
Qu     163505 E=     -401.5551129069 steps=  488 RMS= 0.88963E-03 Markov E=    -408.8602522     t=   662672.9
Qu     163506 E=     -408.6896721299 steps=  398 RMS= 0.87553E-03 Markov E=    -408.8602522     t=   662674.1
Qu     163507 E=     -408.6896598849 steps=  341 RMS= 0.81271E-03 Markov E=    -408.6896721     t=   662675.1
Qu     163508 E=     -407.7058149692 steps=  461 RMS= 0.81090E-03 Markov E=    -408.6896599     t=   662676.6
Qu     163509 E=     -400.9112394803 steps=  842 RMS= 0.48439E-03 Markov E=    -408.6896599     t=   662680.3
Qu     163510 E=     -408.6896566835 steps=  310 RMS= 0.99101E-03 Markov E=    -408.6896599     t=   662681.2
Qu     163511 E=     -399.7793214531 steps=  490 RMS= 0.82077E-03 Markov E=    -408.6896567     t=   662682.9
Qu     163512 E=     -408.6896467584 steps=  335 RMS= 0.88576E-03 Markov E=    -408.6896567     t=   662683.9
Qu     163513 E=     -399.0819069452 steps=  392 RMS= 0.98147E-03 Markov E=    -408.6896468     t=   662685.1
Qu     163514 E=     -400.8599788008 steps=  525 RMS= 0.94469E-03 Markov E=    -408.6896468     t=   662687.0
Qu     163515 E=     -400.9030410235 steps=  523 RMS= 0.92934E-03 Markov E=    -408.6896468     t=   662688.9
Qu     163516 E=     -408.6895954324 steps=  333 RMS= 0.87592E-03 Markov E=    -408.6896468     t=   662689.9
Qu     163517 E=     -404.5841438990 steps=  574 RMS= 0.64069E-03 Markov E=    -408.6895954     t=   662692.0
Qu     163518 E=     -404.4374822625 steps=  402 RMS= 0.89758E-03 Markov E=    -404.5841439     t=   662693.3
Qu     163519 E=     -400.9030492872 steps=  504 RMS= 0.99479E-03 Markov E=    -404.4374823     t=   662695.1
Qu     163520 E=     -400.9030458116 steps=  453 RMS= 0.81616E-03 Markov E=    -404.4374823     t=   662696.6
Qu     163521 E=     -404.4374569559 steps=  490 RMS= 0.89043E-03 Markov E=    -404.4374823     t=   662698.3
Qu     163522 E=     -404.4374680287 steps=  373 RMS= 0.85638E-03 Markov E=    -404.4374570     t=   662699.4
Qu     163523 E=     -404.4374370822 steps=  354 RMS= 0.90599E-03 Markov E=    -404.4374680     t=   662700.5
Qu     163524 E=     -404.4374948052 steps=  431 RMS= 0.94815E-03 Markov E=    -404.4374371     t=   662701.9
Qu     163525 E=     -404.4374650168 steps=  468 RMS= 0.93311E-03 Markov E=    -404.4374948     t=   662703.5
Qu     163526 E=     -404.4374446939 steps=  331 RMS= 0.78106E-03 Markov E=    -404.4374650     t=   662704.4
Qu     163527 E=     -404.4374673313 steps=  398 RMS= 0.85325E-03 Markov E=    -404.4374447     t=   662705.6
Qu     163528 E=     -404.4374570929 steps=  357 RMS= 0.96659E-03 Markov E=    -404.4374673     t=   662706.7
Qu     163529 E=     -404.5841207457 steps=  461 RMS= 0.74760E-03 Markov E=    -404.4374571     t=   662708.3
Qu     163530 E=     -407.8121650621 steps=  409 RMS= 0.84760E-03 Markov E=    -404.5841207     t=   662709.5
Qu     163531 E=     -412.4822100907 steps=  471 RMS= 0.84334E-03 Markov E=    -407.8121651     t=   662711.2
Qu     163532 E=     -412.4822015007 steps=  310 RMS= 0.76652E-03 Markov E=    -412.4822101     t=   662712.0
Qu     163533 E=     -405.0689269456 steps=  370 RMS= 0.87365E-03 Markov E=    -412.4822015     t=   662713.1
Qu     163534 E=     -412.4821777122 steps=  341 RMS= 0.96483E-03 Markov E=    -412.4822015     t=   662714.1
Qu     163535 E=     -407.8121239186 steps=  390 RMS= 0.91549E-03 Markov E=    -412.4821777     t=   662715.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163536  did not converge
Qu     163536 E=   557882.6471513744 steps= 6700 RMS= 0.43371E-02 Markov E=    -412.4821777     t=   662753.9
Qu     163537 E=     -406.5828728179 steps=  522 RMS= 0.96213E-03 Markov E=    -412.4821777     t=   662755.8
Qu     163538 E=     -412.4822222351 steps=  340 RMS= 0.62007E-03 Markov E=    -412.4821777     t=   662756.8
Qu     163539 E=     -412.4822231181 steps=  324 RMS= 0.92039E-03 Markov E=    -412.4822222     t=   662757.7
Qu     163540 E=     -407.8121234526 steps=  403 RMS= 0.85141E-03 Markov E=    -412.4822231     t=   662758.9
Qu     163541 E=     -412.4822032838 steps=  260 RMS= 0.91231E-03 Markov E=    -412.4822231     t=   662759.6
Qu     163542 E=     -404.6132927584 steps=  458 RMS= 0.77728E-03 Markov E=    -412.4822033     t=   662761.2
Qu     163543 E=     -400.1188329126 steps=  363 RMS= 0.97232E-03 Markov E=    -412.4822033     t=   662762.2
Qu     163544 E=     -400.0647304439 steps=  371 RMS= 0.77094E-03 Markov E=    -412.4822033     t=   662763.4
Qu     163545 E=     -407.8121441231 steps=  368 RMS= 0.93932E-03 Markov E=    -412.4822033     t=   662764.5
Qu     163546 E=     -400.0647302722 steps=  811 RMS= 0.97693E-03 Markov E=    -412.4822033     t=   662768.1
Qu     163547 E=     -412.4822108857 steps=  326 RMS= 0.85084E-03 Markov E=    -412.4822033     t=   662769.0
Qu     163548 E=     -388.7899167892 steps=  851 RMS= 0.84623E-03 Markov E=    -412.4822109     t=   662772.8
Qu     163549 E=     -412.4822141611 steps=  410 RMS= 0.85917E-03 Markov E=    -412.4822109     t=   662774.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163550  did not converge
Qu     163550 E=   407368.9391974506 steps= 6532 RMS= 0.75864E-02 Markov E=    -412.4822142     t=   662811.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     163551 E=     -407.8121437266 steps=  457 RMS= 0.91906E-03 Markov E=    -412.4822142     t=   662812.7
Qu     163552 E=     -412.4821470962 steps=  352 RMS= 0.91168E-03 Markov E=    -412.4822142     t=   662813.7
Qu     163553 E=     -412.4822299873 steps=  481 RMS= 0.99750E-03 Markov E=    -412.4821471     t=   662815.3
Qu     163554 E=     -411.7416390084 steps=  458 RMS= 0.77027E-03 Markov E=    -412.4822300     t=   662816.9
Qu     163555 E=     -412.4822269755 steps=  314 RMS= 0.86611E-03 Markov E=    -412.4822300     t=   662817.8
Qu     163556 E=     -401.4771293998 steps=  434 RMS= 0.99206E-03 Markov E=    -412.4822270     t=   662819.2
Qu     163557 E=     -412.4822267804 steps=  444 RMS= 0.94503E-03 Markov E=    -412.4822270     t=   662820.7
Qu     163558 E=     -407.8120984414 steps=  516 RMS= 0.87013E-03 Markov E=    -412.4822268     t=   662822.5
Qu     163559 E=     -404.8652540275 steps=  497 RMS= 0.81069E-03 Markov E=    -412.4822268     t=   662824.2
Qu     163560 E=     -407.8121564488 steps=  451 RMS= 0.99503E-03 Markov E=    -412.4822268     t=   662825.7
Qu     163561 E=     -412.4821987481 steps=  311 RMS= 0.90416E-03 Markov E=    -412.4822268     t=   662826.5
Qu     163562 E=     -395.5424680788 steps=  744 RMS= 0.94783E-03 Markov E=    -412.4821987     t=   662829.7
Qu     163563 E=     -412.4821854835 steps=  347 RMS= 0.97424E-03 Markov E=    -412.4821987     t=   662830.6
Qu     163564 E=     -402.8916650875 steps=  432 RMS= 0.84783E-03 Markov E=    -412.4821855     t=   662832.1
Qu     163565 E=     -412.4822128993 steps=  303 RMS= 0.87838E-03 Markov E=    -412.4821855     t=   662832.9
Qu     163566 E=     -412.4821996272 steps=  338 RMS= 0.98690E-03 Markov E=    -412.4822129     t=   662833.8
Qu     163567 E=     -407.8121619144 steps=  395 RMS= 0.88347E-03 Markov E=    -412.4821996     t=   662835.1
Qu     163568 E=     -412.4821963247 steps=  295 RMS= 0.85090E-03 Markov E=    -412.4821996     t=   662835.8
Qu     163569 E=     -412.4822191633 steps=  364 RMS= 0.90825E-03 Markov E=    -412.4821963     t=   662836.9
Qu     163570 E=     -412.5060116925 steps=  757 RMS= 0.98650E-03 Markov E=    -412.4822192     t=   662840.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163571  did not converge
Qu     163571 E=  1644843.0938647660 steps= 9302 RMS= 0.23528E-01 Markov E=    -412.5060117     t=   662893.2
Qu     163572 E=     -400.1188455144 steps=  362 RMS= 0.97263E-03 Markov E=    -412.5060117     t=   662894.2
Qu     163573 E=     -412.4822066652 steps=  312 RMS= 0.74276E-03 Markov E=    -412.5060117     t=   662895.1
Qu     163574 E=     -405.0689215235 steps=  463 RMS= 0.96977E-03 Markov E=    -412.4822067     t=   662896.7
Qu     163575 E=     -412.4822348367 steps=  625 RMS= 0.94351E-03 Markov E=    -412.4822067     t=   662899.3
Qu     163576 E=     -407.8121530850 steps=  401 RMS= 0.78046E-03 Markov E=    -412.4822348     t=   662900.5
Qu     163577 E=     -395.0469926285 steps=  449 RMS= 0.86435E-03 Markov E=    -412.4822348     t=   662902.0
Qu     163578 E=     -398.7219544570 steps=  389 RMS= 0.99371E-03 Markov E=    -412.4822348     t=   662903.2
Qu     163579 E=     -412.4822270400 steps=  451 RMS= 0.72669E-03 Markov E=    -412.4822348     t=   662904.7
Qu     163580 E=     -407.8121473713 steps=  410 RMS= 0.93183E-03 Markov E=    -412.4822270     t=   662906.0
Qu     163581 E=     -412.4821716015 steps=  289 RMS= 0.84857E-03 Markov E=    -412.4822270     t=   662906.8
Qu     163582 E=     -412.4821950660 steps=  386 RMS= 0.83193E-03 Markov E=    -412.4821716     t=   662908.0
Qu     163583 E=     -412.4821977111 steps=  343 RMS= 0.97337E-03 Markov E=    -412.4821951     t=   662909.0
Qu     163584 E=     -412.0797924672 steps=  389 RMS= 0.66829E-03 Markov E=    -412.4821977     t=   662910.1
Qu     163585 E=     -412.0797778435 steps=  421 RMS= 0.86424E-03 Markov E=    -412.0797925     t=   662911.5
Qu     163586 E=     -412.0797656438 steps=  357 RMS= 0.87795E-03 Markov E=    -412.0797778     t=   662912.5
Qu     163587 E=     -407.8121617483 steps=  466 RMS= 0.96468E-03 Markov E=    -412.0797656     t=   662914.1
Qu     163588 E=     -408.0064212340 steps=  380 RMS= 0.84891E-03 Markov E=    -412.0797656     t=   662915.2
Qu     163589 E=     -412.0797896572 steps=  328 RMS= 0.90058E-03 Markov E=    -412.0797656     t=   662916.2
Qu     163590 E=     -412.0797611847 steps=  371 RMS= 0.99559E-03 Markov E=    -412.0797897     t=   662917.3
Qu     163591 E=     -412.0797675922 steps=  320 RMS= 0.85634E-03 Markov E=    -412.0797612     t=   662918.2
Qu     163592 E=     -407.8121502135 steps=  439 RMS= 0.77837E-03 Markov E=    -412.0797676     t=   662919.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163593  did not converge
Qu     163593 E=  1108319.4768830250 steps= 6574 RMS= 0.19168E-01 Markov E=    -412.0797676     t=   662955.8
Qu     163594 E=     -407.4738239143 steps=  482 RMS= 0.84474E-03 Markov E=    -412.0797676     t=   662957.5
Qu     163595 E=     -390.6566148235 steps=  494 RMS= 0.95923E-03 Markov E=    -412.0797676     t=   662959.2
Qu     163596 E=     -407.4738304682 steps=  478 RMS= 0.78629E-03 Markov E=    -412.0797676     t=   662960.9
Qu     163597 E=     -412.0797779691 steps=  310 RMS= 0.97823E-03 Markov E=    -412.0797676     t=   662961.7
Qu     163598 E=     -405.5727866525 steps=  416 RMS= 0.86728E-03 Markov E=    -412.0797780     t=   662963.0
Qu     163599 E=     -412.0797713078 steps=  349 RMS= 0.91610E-03 Markov E=    -412.0797780     t=   662964.0
Qu     163600 E=     -407.4738147425 steps=  457 RMS= 0.95662E-03 Markov E=    -412.0797713     t=   662965.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     163601 E=     -412.0797825458 steps=  331 RMS= 0.89122E-03 Markov E=    -412.0797713     t=   662966.6
Qu     163602 E=     -399.8816196122 steps=  723 RMS= 0.68683E-03 Markov E=    -412.0797825     t=   662969.5
Qu     163603 E=     -412.0797712657 steps=  371 RMS= 0.94797E-03 Markov E=    -412.0797825     t=   662970.6
Qu     163604 E=     -412.0797687265 steps=  270 RMS= 0.81515E-03 Markov E=    -412.0797713     t=   662971.3
WARNING - Quench  163605  did not converge
Qu     163605 E=   940243.8651795541 steps=10000 RMS=  2.1875     Markov E=    -412.0797687     t=   663027.6
Qu     163606 E=     -400.2755784891 steps=  464 RMS= 0.90276E-03 Markov E=    -412.0797687     t=   663029.1
Qu     163607 E=     -402.3181318437 steps=  499 RMS= 0.85784E-03 Markov E=    -412.0797687     t=   663030.9
Qu     163608 E=     -407.4738051234 steps=  420 RMS= 0.98683E-03 Markov E=    -412.0797687     t=   663032.2
Qu     163609 E=     -412.0797685330 steps=  327 RMS= 0.92452E-03 Markov E=    -412.0797687     t=   663033.2
Qu     163610 E=     -407.8151504343 steps=  750 RMS= 0.94437E-03 Markov E=    -412.0797685     t=   663036.3
Qu     163611 E=     -407.4738318631 steps=  561 RMS= 0.90716E-03 Markov E=    -412.0797685     t=   663038.4
Qu     163612 E=     -412.0797697319 steps=  382 RMS= 0.95061E-03 Markov E=    -412.0797685     t=   663039.5
Qu     163613 E=     -409.1182621555 steps=  391 RMS= 0.80558E-03 Markov E=    -412.0797697     t=   663040.7
Qu     163614 E=     -404.2772697160 steps=  620 RMS= 0.99646E-03 Markov E=    -412.0797697     t=   663043.2
Qu     163615 E=     -396.0946092794 steps=  529 RMS= 0.96184E-03 Markov E=    -412.0797697     t=   663045.1
Qu     163616 E=     -410.3506491275 steps=  425 RMS= 0.97034E-03 Markov E=    -412.0797697     t=   663046.5
Qu     163617 E=     -412.0797948735 steps=  438 RMS= 0.93297E-03 Markov E=    -412.0797697     t=   663047.9
Qu     163618 E=     -407.4809778188 steps=  605 RMS= 0.99948E-03 Markov E=    -412.0797949     t=   663050.3
Qu     163619 E=     -412.0797490176 steps=  346 RMS= 0.96254E-03 Markov E=    -412.0797949     t=   663051.3
Qu     163620 E=     -412.0797581841 steps=  332 RMS= 0.89175E-03 Markov E=    -412.0797490     t=   663052.2
Qu     163621 E=     -401.9594981228 steps=  404 RMS= 0.90922E-03 Markov E=    -412.0797582     t=   663053.5
Qu     163622 E=     -398.7713565303 steps= 1339 RMS= 0.75440E-03 Markov E=    -412.0797582     t=   663059.9
Qu     163623 E=     -406.7980577580 steps=  716 RMS= 0.88495E-03 Markov E=    -412.0797582     t=   663062.8
Qu     163624 E=     -412.0798009554 steps=  787 RMS= 0.77261E-03 Markov E=    -412.0797582     t=   663066.1
Qu     163625 E=     -407.4738303870 steps=  433 RMS= 0.96371E-03 Markov E=    -412.0798010     t=   663067.5
Qu     163626 E=     -401.4155804308 steps=  392 RMS= 0.94380E-03 Markov E=    -412.0798010     t=   663068.7
Qu     163627 E=     -401.4155738362 steps=  388 RMS= 0.83305E-03 Markov E=    -412.0798010     t=   663069.9
Qu     163628 E=     -407.8121386892 steps=  430 RMS= 0.89637E-03 Markov E=    -412.0798010     t=   663071.3
Qu     163629 E=     -406.3401571091 steps=  488 RMS= 0.90257E-03 Markov E=    -412.0798010     t=   663073.0
Qu     163630 E=     -407.4738349108 steps=  450 RMS= 0.55995E-03 Markov E=    -412.0798010     t=   663074.5
Qu     163631 E=     -407.8121184742 steps=  499 RMS= 0.90846E-03 Markov E=    -412.0798010     t=   663076.3
Qu     163632 E=     -412.0797382607 steps=  487 RMS= 0.84072E-03 Markov E=    -412.0798010     t=   663078.1
Qu     163633 E=     -394.0427192885 steps=  837 RMS= 0.98917E-03 Markov E=    -412.0797383     t=   663081.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163634  did not converge
Qu     163634 E=   919922.8249922841 steps= 7563 RMS= 0.66672E-02 Markov E=    -412.0797383     t=   663125.2
Qu     163635 E=     -412.0797781639 steps=  400 RMS= 0.83414E-03 Markov E=    -412.0797383     t=   663126.5
Qu     163636 E=     -401.4155441002 steps=  702 RMS= 0.83843E-03 Markov E=    -412.0797782     t=   663129.4
Qu     163637 E=     -412.0797556687 steps=  420 RMS= 0.95473E-03 Markov E=    -412.0797782     t=   663130.7
Qu     163638 E=     -412.0795885733 steps=  776 RMS= 0.90816E-03 Markov E=    -412.0797557     t=   663133.9
Qu     163639 E=     -412.0797795937 steps=  363 RMS= 0.84687E-03 Markov E=    -412.0795886     t=   663135.0
Qu     163640 E=     -407.8121191622 steps=  515 RMS= 0.94698E-03 Markov E=    -412.0797796     t=   663136.8
Qu     163641 E=     -412.0797191826 steps=  513 RMS= 0.93709E-03 Markov E=    -412.0797796     t=   663138.7
Qu     163642 E=     -412.0796586952 steps=  359 RMS= 0.86042E-03 Markov E=    -412.0797192     t=   663139.7
Qu     163643 E=     -412.0797418661 steps=  383 RMS= 0.99882E-03 Markov E=    -412.0796587     t=   663140.9
Qu     163644 E=     -406.9060087290 steps=  496 RMS= 0.82866E-03 Markov E=    -412.0797419     t=   663142.6
Qu     163645 E=     -401.9595036929 steps=  619 RMS= 0.82755E-03 Markov E=    -412.0797419     t=   663145.0
Qu     163646 E=   407353.9736815198 steps= 5812 RMS= 0.91341E-03 Markov E=    -412.0797419     t=   663177.8
Qu     163647 E=     -407.8121279660 steps=  497 RMS= 0.89667E-03 Markov E=    -412.0797419     t=   663179.5
Qu     163648 E=     -408.7325673114 steps=  417 RMS= 0.86665E-03 Markov E=    -412.0797419     t=   663180.8
Qu     163649 E=     -412.0797654964 steps=  351 RMS= 0.92106E-03 Markov E=    -412.0797419     t=   663181.8
Qu     163650 E=     -395.9225184473 steps=  718 RMS= 0.76419E-03 Markov E=    -412.0797655     t=   663184.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     163651 E=     -407.4738187388 steps=  425 RMS= 0.90970E-03 Markov E=    -412.0797655     t=   663186.2
Qu     163652 E=     -400.3352497113 steps=  513 RMS= 0.97423E-03 Markov E=    -412.0797655     t=   663188.1
Qu     163653 E=     -395.8394171326 steps=  570 RMS= 0.83933E-03 Markov E=    -412.0797655     t=   663190.2
Qu     163654 E=     -412.0793506701 steps=  806 RMS= 0.97803E-03 Markov E=    -412.0797655     t=   663193.8
Qu     163655 E=     -389.4542923679 steps=  771 RMS= 0.54347E-03 Markov E=    -412.0793507     t=   663197.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163656  did not converge
Qu     163656 E=   557870.4224675072 steps= 6315 RMS= 0.53208E-02 Markov E=    -412.0793507     t=   663232.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163657  did not converge
Qu     163657 E=     -396.1874695599 steps=  989 RMS= 0.30858E-01 Markov E=    -412.0793507     t=   663236.9
Qu     163658 E=     -398.6715752218 steps=  721 RMS= 0.73212E-03 Markov E=    -412.0793507     t=   663239.9
Qu     163659 E=     -405.5727833833 steps=  471 RMS= 0.93707E-03 Markov E=    -412.0793507     t=   663241.5
Qu     163660 E=     -410.6893381049 steps=  501 RMS= 0.85231E-03 Markov E=    -412.0793507     t=   663243.2
Qu     163661 E=     -412.0797318136 steps=  380 RMS= 0.95971E-03 Markov E=    -412.0793507     t=   663244.4
Qu     163662 E=     -412.0797397477 steps=  464 RMS= 0.93539E-03 Markov E=    -412.0797318     t=   663245.9
Qu     163663 E=     -412.0797772138 steps=  620 RMS= 0.99886E-03 Markov E=    -412.0797397     t=   663248.3
WARNING - Quench  163664  did not converge
Qu     163664 E=  4181105.6699579790 steps=10000 RMS= 0.17970     Markov E=    -412.0797772     t=   663304.4
Qu     163665 E=     -412.0797755210 steps=  303 RMS= 0.97723E-03 Markov E=    -412.0797772     t=   663305.3
Qu     163666 E=     -403.8143117509 steps=  393 RMS= 0.96879E-03 Markov E=    -412.0797755     t=   663306.5
Qu     163667 E=     -412.0797755678 steps=  321 RMS= 0.97446E-03 Markov E=    -412.0797755     t=   663307.4
Qu     163668 E=     -401.4155533265 steps=  454 RMS= 0.96092E-03 Markov E=    -412.0797756     t=   663308.9
Qu     163669 E=     -412.0797858299 steps=  339 RMS= 0.94003E-03 Markov E=    -412.0797756     t=   663309.8
Qu     163670 E=     -412.0797882068 steps=  424 RMS= 0.90460E-03 Markov E=    -412.0797858     t=   663311.2
Qu     163671 E=     -412.0797708376 steps=  313 RMS= 0.93404E-03 Markov E=    -412.0797882     t=   663312.0
Qu     163672 E=     -405.6085716434 steps=  457 RMS= 0.93663E-03 Markov E=    -412.0797708     t=   663313.6
Qu     163673 E=     -412.0797844008 steps=  297 RMS= 0.98993E-03 Markov E=    -412.0797708     t=   663314.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163674  did not converge
Qu     163674 E=     -391.8484913117 steps=  981 RMS= 0.40373E-02 Markov E=    -412.0797844     t=   663318.9
Qu     163675 E=     -401.4155859346 steps=  418 RMS= 0.67489E-03 Markov E=    -412.0797844     t=   663320.3
Qu     163676 E=     -412.0797913985 steps=  503 RMS= 0.96034E-03 Markov E=    -412.0797844     t=   663322.0
Qu     163677 E=     -412.0797854847 steps=  417 RMS= 0.87710E-03 Markov E=    -412.0797914     t=   663323.4
Qu     163678 E=     -412.0797837842 steps=  404 RMS= 0.72982E-03 Markov E=    -412.0797855     t=   663324.6
Qu     163679 E=     -407.4738274174 steps=  430 RMS= 0.77471E-03 Markov E=    -412.0797838     t=   663326.0
Qu     163680 E=     -407.4738198328 steps=  426 RMS= 0.87905E-03 Markov E=    -412.0797838     t=   663327.4
Qu     163681 E=     -407.4738258140 steps=  400 RMS= 0.85567E-03 Markov E=    -412.0797838     t=   663328.6
Qu     163682 E=     -412.0797925474 steps=  558 RMS= 0.94135E-03 Markov E=    -412.0797838     t=   663330.7
Qu     163683 E=     2095.9164060589 steps=  556 RMS= 0.88085E-03 Markov E=    -412.0797925     t=   663332.8
Qu     163684 E=     -412.0797732974 steps=  387 RMS= 0.70214E-03 Markov E=    -412.0797925     t=   663334.0
Qu     163685 E=     -407.4737594717 steps=  505 RMS= 0.97842E-03 Markov E=    -412.0797733     t=   663335.7
Qu     163686 E=     -412.0797673837 steps=  346 RMS= 0.91186E-03 Markov E=    -412.0797733     t=   663336.7
Qu     163687 E=     -397.4959508051 steps= 1109 RMS= 0.97375E-03 Markov E=    -412.0797674     t=   663341.8
Qu     163688 E=     -407.6715455643 steps=  763 RMS= 0.99347E-03 Markov E=    -412.0797674     t=   663344.9
Qu     163689 E=     -412.0797740250 steps=  295 RMS= 0.83205E-03 Markov E=    -412.0797674     t=   663345.7
Qu     163690 E=     -407.4738336603 steps=  428 RMS= 0.71070E-03 Markov E=    -412.0797740     t=   663347.0
Qu     163691 E=     -407.4738225861 steps=  402 RMS= 0.88612E-03 Markov E=    -407.4738337     t=   663348.3
Qu     163692 E=     -407.4738168016 steps=  355 RMS= 0.93562E-03 Markov E=    -407.4738226     t=   663349.3
Qu     163693 E=     -407.4738034731 steps=  345 RMS= 0.63373E-03 Markov E=    -407.4738168     t=   663350.3
Qu     163694 E=     -407.4738094288 steps=  370 RMS= 0.91932E-03 Markov E=    -407.4738035     t=   663351.4
Qu     163695 E=     -407.4738010671 steps=  348 RMS= 0.91967E-03 Markov E=    -407.4738094     t=   663352.4
Qu     163696 E=     -412.0797971435 steps=  428 RMS= 0.77015E-03 Markov E=    -407.4738011     t=   663353.8
Qu     163697 E=     -383.1631297532 steps=  707 RMS= 0.91969E-03 Markov E=    -412.0797971     t=   663356.7
Qu     163698 E=     -401.4155732968 steps=  422 RMS= 0.99622E-03 Markov E=    -412.0797971     t=   663358.0
WARNING - Quench  163699  did not converge
Qu     163699 E=   968122.2227301232 steps=10000 RMS= 0.97637     Markov E=    -412.0797971     t=   663413.6
Qu     163700 E=     -412.0797709622 steps=  332 RMS= 0.90849E-03 Markov E=    -412.0797971     t=   663414.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     163701 E=     -407.4738180230 steps=  506 RMS= 0.96212E-03 Markov E=    -412.0797710     t=   663416.4
Qu     163702 E=     -412.0797917839 steps=  378 RMS= 0.85773E-03 Markov E=    -412.0797710     t=   663417.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163703  did not converge
Qu     163703 E=   550042.0701771916 steps= 8241 RMS= 0.64805E-01 Markov E=    -412.0797918     t=   663464.8
Qu     163704 E=     -412.0797899151 steps=  419 RMS= 0.76249E-03 Markov E=    -412.0797918     t=   663466.1
Qu     163705 E=     -384.4190017577 steps=  696 RMS= 0.92395E-03 Markov E=    -412.0797899     t=   663468.9
Qu     163706 E=     -412.0797823848 steps=  356 RMS= 0.84463E-03 Markov E=    -412.0797899     t=   663470.0
Qu     163707 E=     -412.0797965265 steps=  479 RMS= 0.72951E-03 Markov E=    -412.0797824     t=   663471.6
Qu     163708 E=     -389.3387196366 steps=  836 RMS= 0.96831E-03 Markov E=    -412.0797965     t=   663475.3
Qu     163709 E=     -405.5728070201 steps=  469 RMS= 0.56044E-03 Markov E=    -412.0797965     t=   663476.9
Qu     163710 E=     -391.9380651724 steps=  529 RMS= 0.91368E-03 Markov E=    -412.0797965     t=   663478.8
Qu     163711 E=     -412.0797720894 steps=  399 RMS= 0.89329E-03 Markov E=    -412.0797965     t=   663480.1
Qu     163712 E=     -386.4542950894 steps=  744 RMS= 0.77869E-03 Markov E=    -412.0797721     t=   663483.2
Qu     163713 E=     -385.0596062202 steps=  619 RMS= 0.91560E-03 Markov E=    -412.0797721     t=   663485.7
Qu     163714 E=     -412.0797738490 steps=  382 RMS= 0.85159E-03 Markov E=    -412.0797721     t=   663486.9
Qu     163715 E=     -412.0797607748 steps=  386 RMS= 0.71637E-03 Markov E=    -412.0797738     t=   663488.1
Qu     163716 E=     -412.4821991364 steps=  520 RMS= 0.94301E-03 Markov E=    -412.0797608     t=   663489.9
Qu     163717 E=     -412.4822010744 steps=  484 RMS= 0.84648E-03 Markov E=    -412.4821991     t=   663491.5
WARNING - Quench  163718  did not converge
Qu     163718 E=   971898.7397110836 steps=10000 RMS= 0.97450     Markov E=    -412.4822011     t=   663549.0
Qu     163719 E=     -407.8121560898 steps=  650 RMS= 0.81264E-03 Markov E=    -412.4822011     t=   663551.5
WARNING - Quench  163720  did not converge
Qu     163720 E=  1644858.3151232910 steps=10000 RMS=  1.9747     Markov E=    -412.4822011     t=   663609.3
Qu     163721 E=     -397.0605905169 steps=  811 RMS= 0.91791E-03 Markov E=    -412.4822011     t=   663612.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163722  did not converge
Qu     163722 E=   557869.2627225631 steps= 7761 RMS= 0.12751E-01 Markov E=    -412.4822011     t=   663656.9
Qu     163723 E=     -412.4822144522 steps=  646 RMS= 0.56236E-03 Markov E=    -412.4822011     t=   663659.4
Qu     163724 E=     -412.4822189933 steps=  352 RMS= 0.97055E-03 Markov E=    -412.4822145     t=   663660.4
Qu     163725 E=     -407.8121267929 steps=  436 RMS= 0.99142E-03 Markov E=    -412.4822190     t=   663661.8
Qu     163726 E=     -412.4821234103 steps=  530 RMS= 0.97858E-03 Markov E=    -412.4822190     t=   663663.7
Qu     163727 E=     -407.8121270372 steps=  467 RMS= 0.82697E-03 Markov E=    -412.4821234     t=   663665.2
Qu     163728 E=     -412.4821776058 steps=  363 RMS= 0.93314E-03 Markov E=    -412.4821234     t=   663666.3
Qu     163729 E=     -407.8115628863 steps=  682 RMS= 0.93447E-03 Markov E=    -412.4821776     t=   663669.1
Qu     163730 E=     -412.4816825289 steps=  651 RMS= 0.86664E-03 Markov E=    -412.4821776     t=   663671.7
Qu     163731 E=     -407.8121404972 steps=  433 RMS= 0.85495E-03 Markov E=    -412.4816825     t=   663673.1
Qu     163732 E=     -398.6029659419 steps=  857 RMS= 0.96322E-03 Markov E=    -407.8121405     t=   663677.0
Qu     163733 E=     -412.4821829295 steps=  494 RMS= 0.91356E-03 Markov E=    -407.8121405     t=   663678.7
Qu     163734 E=     -401.4768844302 steps=  753 RMS= 0.84435E-03 Markov E=    -412.4821829     t=   663681.9
Qu     163735 E=     -407.8121574159 steps=  445 RMS= 0.85290E-03 Markov E=    -412.4821829     t=   663683.4
Qu     163736 E=     -402.8913203325 steps=  742 RMS= 0.80960E-03 Markov E=    -412.4821829     t=   663686.5
Qu     163737 E=     -402.8321786670 steps=  548 RMS= 0.98456E-03 Markov E=    -412.4821829     t=   663688.5
Qu     163738 E=     -412.4821579166 steps=  327 RMS= 0.99100E-03 Markov E=    -412.4821829     t=   663689.4
Qu     163739 E=     -412.4821981509 steps=  367 RMS= 0.96538E-03 Markov E=    -412.4821579     t=   663690.5
Qu     163740 E=     -402.7677714740 steps=  484 RMS= 0.88386E-03 Markov E=    -412.4821982     t=   663692.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163741  did not converge
Qu     163741 E=   557866.5688932363 steps= 9591 RMS= 0.54783E-02 Markov E=    -412.4821982     t=   663747.3
Qu     163742 E=     -412.4822302878 steps=  504 RMS= 0.80673E-03 Markov E=    -412.4821982     t=   663749.0
Qu     163743 E=     -412.4822261593 steps=  448 RMS= 0.97190E-03 Markov E=    -412.4822303     t=   663750.6
Qu     163744 E=     -407.5729849896 steps=  742 RMS= 0.99193E-03 Markov E=    -412.4822262     t=   663753.5
Qu     163745 E=     -412.4821887497 steps=  363 RMS= 0.96362E-03 Markov E=    -412.4822262     t=   663754.6
Qu     163746 E=     -412.4822241052 steps=  373 RMS= 0.86483E-03 Markov E=    -412.4821887     t=   663755.6
Qu     163747 E=     -412.4822246698 steps=  355 RMS= 0.84924E-03 Markov E=    -412.4822241     t=   663756.7
Qu     163748 E=     -412.4822339422 steps=  326 RMS= 0.82778E-03 Markov E=    -412.4822247     t=   663757.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163749  did not converge
Qu     163749 E=   557865.2632521287 steps= 5755 RMS= 0.64751E-02 Markov E=    -412.4822339     t=   663789.7
Qu     163750 E=     -400.0647261746 steps=  498 RMS= 0.95317E-03 Markov E=    -412.4822339     t=   663791.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     163751 E=     -400.0647059569 steps=  381 RMS= 0.98483E-03 Markov E=    -412.4822339     t=   663792.6
Qu     163752 E=     -407.8121669730 steps=  499 RMS= 0.72150E-03 Markov E=    -412.4822339     t=   663794.3
Qu     163753 E=     -412.4821784254 steps=  400 RMS= 0.93510E-03 Markov E=    -412.4822339     t=   663795.5
Qu     163754 E=     -407.8121298947 steps=  402 RMS= 0.93400E-03 Markov E=    -412.4821784     t=   663796.7
Qu     163755 E=     -407.8121210227 steps=  745 RMS= 0.92194E-03 Markov E=    -412.4821784     t=   663799.9
Qu     163756 E=     -407.8189995438 steps=  448 RMS= 0.87235E-03 Markov E=    -412.4821784     t=   663801.3
Qu     163757 E=     -412.4822246981 steps=  430 RMS= 0.98639E-03 Markov E=    -412.4821784     t=   663802.7
Qu     163758 E=     -412.4822032524 steps=  356 RMS= 0.78561E-03 Markov E=    -412.4822247     t=   663803.7
Qu     163759 E=     -343.0800603166 steps=  762 RMS= 0.81794E-03 Markov E=    -412.4822033     t=   663806.9
Qu     163760 E=     -407.8390874583 steps=  428 RMS= 0.89601E-03 Markov E=    -412.4822033     t=   663808.2
Qu     163761 E=     -405.9804718708 steps=  454 RMS= 0.76400E-03 Markov E=    -412.4822033     t=   663809.7
Qu     163762 E=     -412.4822105582 steps=  728 RMS= 0.97615E-03 Markov E=    -412.4822033     t=   663812.7
Qu     163763 E=     -401.4840044280 steps=  512 RMS= 0.98155E-03 Markov E=    -412.4822106     t=   663814.5
Qu     163764 E=     2974.9876996947 steps=  673 RMS= 0.92395E-03 Markov E=    -412.4822106     t=   663817.3
Qu     163765 E=     -412.4822340698 steps=  325 RMS= 0.67258E-03 Markov E=    -412.4822106     t=   663818.2
Qu     163766 E=     -395.3250301831 steps=  699 RMS= 0.90578E-03 Markov E=    -412.4822341     t=   663821.1
Qu     163767 E=     -397.5028005634 steps=  440 RMS= 0.99375E-03 Markov E=    -412.4822341     t=   663822.6
Qu     163768 E=     -405.5727755202 steps=  415 RMS= 0.97992E-03 Markov E=    -412.4822341     t=   663823.9
Qu     163769 E=     -397.4326431791 steps=  424 RMS= 0.97013E-03 Markov E=    -412.4822341     t=   663825.2
Qu     163770 E=     -412.4821959718 steps=  299 RMS= 0.82999E-03 Markov E=    -412.4822341     t=   663826.0
Qu     163771 E=     -412.4821879361 steps=  410 RMS= 0.93880E-03 Markov E=    -412.4821960     t=   663827.3
Qu     163772 E=     -386.4036436819 steps=  755 RMS= 0.88043E-03 Markov E=    -412.4821879     t=   663830.5
Qu     163773 E=     -412.4822355264 steps=  428 RMS= 0.99916E-03 Markov E=    -412.4821879     t=   663831.9
Qu     163774 E=     -402.1935150876 steps=  493 RMS= 0.71618E-03 Markov E=    -412.4822355     t=   663833.6
Qu     163775 E=     -404.9930573623 steps=  337 RMS= 0.96344E-03 Markov E=    -412.4822355     t=   663834.6
Qu     163776 E=     -405.0689190804 steps=  390 RMS= 0.95288E-03 Markov E=    -412.4822355     t=   663835.7
Qu     163777 E=     -412.4822079991 steps=  417 RMS= 0.89932E-03 Markov E=    -412.4822355     t=   663837.1
Qu     163778 E=     -411.8676723558 steps=  353 RMS= 0.75982E-03 Markov E=    -412.4822080     t=   663838.1
Qu     163779 E=     -411.5192922542 steps=  376 RMS= 0.91582E-03 Markov E=    -411.8676724     t=   663839.2
Qu     163780 E=     -407.6597208476 steps=  458 RMS= 0.93329E-03 Markov E=    -411.5192923     t=   663840.7
Qu     163781 E=     -400.3146872855 steps=  403 RMS= 0.95376E-03 Markov E=    -411.5192923     t=   663841.9
Qu     163782 E=     -388.8699538042 steps=  504 RMS= 0.92430E-03 Markov E=    -411.5192923     t=   663843.7
Qu     163783 E=     -411.5192902503 steps=  350 RMS= 0.95021E-03 Markov E=    -411.5192923     t=   663844.6
Qu     163784 E=     -407.6596823103 steps=  397 RMS= 0.97802E-03 Markov E=    -411.5192903     t=   663845.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163785  did not converge
Qu     163785 E=   407370.3110695428 steps= 7398 RMS= 0.18897E-01 Markov E=    -411.5192903     t=   663888.1
Qu     163786 E=     -407.6597217831 steps=  450 RMS= 0.93818E-03 Markov E=    -411.5192903     t=   663889.6
Qu     163787 E=     -411.5192878248 steps=  345 RMS= 0.91841E-03 Markov E=    -411.5192903     t=   663890.6
Qu     163788 E=     -407.6597035145 steps=  681 RMS= 0.89790E-03 Markov E=    -411.5192878     t=   663893.4
Qu     163789 E=     -412.1369176609 steps=  337 RMS= 0.93862E-03 Markov E=    -411.5192878     t=   663894.4
Qu     163790 E=     -395.2577378928 steps=  692 RMS= 0.73212E-03 Markov E=    -412.1369177     t=   663897.1
Qu     163791 E=     -402.3274458419 steps=  524 RMS= 0.97945E-03 Markov E=    -412.1369177     t=   663899.0
Qu     163792 E=     -390.1964538853 steps=  724 RMS= 0.99478E-03 Markov E=    -412.1369177     t=   663902.0
Qu     163793 E=     -412.1370088092 steps=  600 RMS= 0.55728E-03 Markov E=    -412.1369177     t=   663904.3
Qu     163794 E=     -412.1369547115 steps=  350 RMS= 0.81958E-03 Markov E=    -412.1370088     t=   663905.3
Qu     163795 E=     -412.1369583974 steps=  331 RMS= 0.96122E-03 Markov E=    -412.1369547     t=   663906.3
Qu     163796 E=     -399.8201635248 steps=  378 RMS= 0.89520E-03 Markov E=    -412.1369584     t=   663907.4
Qu     163797 E=     -383.6350402392 steps=  758 RMS= 0.99617E-03 Markov E=    -412.1369584     t=   663910.6
Qu     163798 E=     -412.1369240183 steps=  321 RMS= 0.99419E-03 Markov E=    -412.1369584     t=   663911.5
Qu     163799 E=     -412.1369461430 steps=  298 RMS= 0.94059E-03 Markov E=    -412.1369240     t=   663912.3
Qu     163800 E=     -407.3525380756 steps=  459 RMS= 0.96955E-03 Markov E=    -412.1369461     t=   663913.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     163801 E=     2099.8750580663 steps=  580 RMS= 0.77232E-03 Markov E=    -412.1369461     t=   663916.1
Qu     163802 E=     -394.2857054775 steps=  492 RMS= 0.95881E-03 Markov E=    -412.1369461     t=   663917.8
Qu     163803 E=     -412.1369445515 steps=  347 RMS= 0.96173E-03 Markov E=    -412.1369461     t=   663918.8
Qu     163804 E=     -399.7596784638 steps=  573 RMS= 0.92428E-03 Markov E=    -412.1369446     t=   663920.9
Qu     163805 E=     -402.4410978156 steps=  352 RMS= 0.88507E-03 Markov E=    -412.1369446     t=   663922.0
Qu     163806 E=     -401.6262999217 steps=  857 RMS= 0.98033E-03 Markov E=    -412.1369446     t=   663925.7
Qu     163807 E=     -407.3525281620 steps=  463 RMS= 0.85989E-03 Markov E=    -412.1369446     t=   663927.2
Qu     163808 E=     -412.1369377047 steps=  314 RMS= 0.96565E-03 Markov E=    -412.1369446     t=   663928.1
Qu     163809 E=     -412.1369605302 steps=  362 RMS= 0.94587E-03 Markov E=    -412.1369377     t=   663929.1
Qu     163810 E=     -407.3273307446 steps=  713 RMS= 0.94721E-03 Markov E=    -412.1369605     t=   663931.9
Qu     163811 E=     -407.3525514312 steps=  453 RMS= 0.96446E-03 Markov E=    -412.1369605     t=   663933.4
Qu     163812 E=     -407.2205807518 steps=  673 RMS= 0.86448E-03 Markov E=    -412.1369605     t=   663936.1
Qu     163813 E=     -412.1369970235 steps=  586 RMS= 0.94574E-03 Markov E=    -412.1369605     t=   663938.2
Qu     163814 E=     -412.1369670361 steps=  499 RMS= 0.96822E-03 Markov E=    -412.1369970     t=   663939.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163815  did not converge
Qu     163815 E=   407368.1113471773 steps= 6016 RMS= 0.45081E-02 Markov E=    -412.1369670     t=   663973.9
Qu     163816 E=     -407.8365090244 steps=  531 RMS= 0.91559E-03 Markov E=    -412.1369670     t=   663975.9
Qu     163817 E=     -402.3186880833 steps=  931 RMS= 0.96731E-03 Markov E=    -412.1369670     t=   663980.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163818  did not converge
Qu     163818 E=   563063.2000673227 steps= 5134 RMS= 0.11553E-01 Markov E=    -412.1369670     t=   664009.1
Qu     163819 E=     -390.7562752361 steps= 1067 RMS= 0.94083E-03 Markov E=    -412.1369670     t=   664014.0
Qu     163820 E=     -407.2770234470 steps=  606 RMS= 0.94237E-03 Markov E=    -412.1369670     t=   664016.3
Qu     163821 E=     -396.5843811699 steps=  761 RMS= 0.77023E-03 Markov E=    -412.1369670     t=   664019.5
Qu     163822 E=     -391.8833793362 steps=  647 RMS= 0.64468E-03 Markov E=    -412.1369670     t=   664022.1
Qu     163823 E=     -407.3525440951 steps=  445 RMS= 0.70655E-03 Markov E=    -412.1369670     t=   664023.5
Qu     163824 E=     -407.3525472484 steps=  390 RMS= 0.78962E-03 Markov E=    -412.1369670     t=   664024.7
Qu     163825 E=     -412.1369533411 steps=  368 RMS= 0.72316E-03 Markov E=    -412.1369670     t=   664025.8
Qu     163826 E=     -412.1370095491 steps=  898 RMS= 0.99826E-03 Markov E=    -412.1369533     t=   664029.6
Qu     163827 E=     -412.1369323039 steps=  329 RMS= 0.97930E-03 Markov E=    -412.1370095     t=   664030.5
Qu     163828 E=     -412.1369381908 steps=  318 RMS= 0.88956E-03 Markov E=    -412.1369323     t=   664031.4
Qu     163829 E=     -404.8156719614 steps=  339 RMS= 0.89322E-03 Markov E=    -412.1369382     t=   664032.4
Qu     163830 E=     -412.1369363965 steps=  396 RMS= 0.80050E-03 Markov E=    -412.1369382     t=   664033.6
Qu     163831 E=     -399.8201630847 steps=  385 RMS= 0.95795E-03 Markov E=    -412.1369364     t=   664034.7
Qu     163832 E=     -412.1369177791 steps=  353 RMS= 0.95712E-03 Markov E=    -412.1369364     t=   664035.7
Qu     163833 E=     -396.6023890155 steps=  781 RMS= 0.92460E-03 Markov E=    -412.1369178     t=   664039.0
Qu     163834 E=     -386.3857079427 steps=  732 RMS= 0.73854E-03 Markov E=    -412.1369178     t=   664041.9
Qu     163835 E=     -409.1899884864 steps=  355 RMS= 0.97468E-03 Markov E=    -412.1369178     t=   664042.9
Qu     163836 E=     -395.2577253636 steps=  612 RMS= 0.67333E-03 Markov E=    -409.1899885     t=   664045.3
Qu     163837 E=     -409.1900051815 steps=  306 RMS= 0.97850E-03 Markov E=    -409.1899885     t=   664046.1
Qu     163838 E=     -400.8493717423 steps=  366 RMS= 0.92151E-03 Markov E=    -409.1900052     t=   664047.2
Qu     163839 E=     -409.1899622325 steps=  303 RMS= 0.94127E-03 Markov E=    -409.1900052     t=   664048.0
Qu     163840 E=     -397.8278097732 steps=  472 RMS= 0.77668E-03 Markov E=    -409.1899622     t=   664049.6
Qu     163841 E=     -401.1165826734 steps=  569 RMS= 0.85241E-03 Markov E=    -409.1899622     t=   664051.7
WARNING - Quench  163842  did not converge
Qu     163842 E=  1644856.8946687600 steps=10000 RMS=  2.1989     Markov E=    -409.1899622     t=   664108.2
Qu     163843 E=     -409.1900098084 steps=  380 RMS= 0.76090E-03 Markov E=    -409.1899622     t=   664109.3
Qu     163844 E=     -395.7981580304 steps=  693 RMS= 0.95414E-03 Markov E=    -409.1900098     t=   664112.1
Qu     163845 E=     -402.9529022361 steps=  401 RMS= 0.92027E-03 Markov E=    -409.1900098     t=   664113.3
Qu     163846 E=     -401.1165613764 steps=  460 RMS= 0.99847E-03 Markov E=    -409.1900098     t=   664114.8
Qu     163847 E=     -409.1900197311 steps=  401 RMS= 0.81159E-03 Markov E=    -409.1900098     t=   664116.1
Qu     163848 E=     -399.7723050112 steps=  617 RMS= 0.78927E-03 Markov E=    -409.1900197     t=   664118.4
Qu     163849 E=     -409.1900226502 steps=  700 RMS= 0.92177E-03 Markov E=    -409.1900197     t=   664121.3
Qu     163850 E=     -400.8969784222 steps=  524 RMS= 0.70431E-03 Markov E=    -409.1900227     t=   664123.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     163851 E=     -409.1900236564 steps=  506 RMS= 0.84022E-03 Markov E=    -409.1900227     t=   664124.9
Qu     163852 E=     -401.7284070715 steps=  405 RMS= 0.80183E-03 Markov E=    -409.1900237     t=   664126.1
Qu     163853 E=     -409.1900233045 steps=  348 RMS= 0.53065E-03 Markov E=    -409.1900237     t=   664127.1
Qu     163854 E=     -401.1165556652 steps=  429 RMS= 0.87466E-03 Markov E=    -409.1900233     t=   664128.5
Qu     163855 E=     -400.4211811378 steps=  710 RMS= 0.99393E-03 Markov E=    -409.1900233     t=   664131.4
Qu     163856 E=     -395.2577206383 steps=  602 RMS= 0.80907E-03 Markov E=    -409.1900233     t=   664133.7
Qu     163857 E=     -395.8014170390 steps=  686 RMS= 0.96300E-03 Markov E=    -409.1900233     t=   664136.4
Qu     163858 E=     -409.1899790660 steps=  310 RMS= 0.93126E-03 Markov E=    -409.1900233     t=   664137.2
Qu     163859 E=     -395.1971941953 steps=  614 RMS= 0.90989E-03 Markov E=    -409.1899791     t=   664139.6
Qu     163860 E=     -400.8969517645 steps=  429 RMS= 0.94039E-03 Markov E=    -409.1899791     t=   664141.0
Qu     163861 E=     -390.0419508462 steps=  734 RMS= 0.83250E-03 Markov E=    -409.1899791     t=   664144.0
Qu     163862 E=     -401.1165642282 steps=  576 RMS= 0.93733E-03 Markov E=    -409.1899791     t=   664146.2
Qu     163863 E=     -400.8969448737 steps=  664 RMS= 0.97525E-03 Markov E=    -409.1899791     t=   664148.8
Qu     163864 E=     -409.1899813916 steps=  445 RMS= 0.84886E-03 Markov E=    -409.1899791     t=   664150.2
Qu     163865 E=     -401.1459147310 steps=  470 RMS= 0.88260E-03 Markov E=    -409.1899814     t=   664151.8
Qu     163866 E=     -396.1859542767 steps=  495 RMS= 0.77149E-03 Markov E=    -409.1899814     t=   664153.5
Qu     163867 E=     -409.1900188965 steps=  536 RMS= 0.99031E-03 Markov E=    -409.1899814     t=   664155.4
Qu     163868 E=     2921.5142976497 steps=  749 RMS= 0.94424E-03 Markov E=    -409.1900189     t=   664158.4
Qu     163869 E=     -409.1900203393 steps=  508 RMS= 0.76199E-03 Markov E=    -409.1900189     t=   664160.2
Qu     163870 E=     -409.1900225624 steps=  416 RMS= 0.92909E-03 Markov E=    -409.1900203     t=   664161.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163871  did not converge
Qu     163871 E=  2255502.3203582560 steps= 9140 RMS= 0.12541     Markov E=    -409.1900226     t=   664212.2
Qu     163872 E=     -386.8470299261 steps=  768 RMS= 0.98437E-03 Markov E=    -409.1900226     t=   664215.3
Qu     163873 E=     -399.7723024498 steps=  434 RMS= 0.97017E-03 Markov E=    -409.1900226     t=   664216.7
Qu     163874 E=     -398.3985182733 steps=  445 RMS= 0.85240E-03 Markov E=    -409.1900226     t=   664218.1
Qu     163875 E=     -401.1165817833 steps=  512 RMS= 0.95192E-03 Markov E=    -409.1900226     t=   664219.9
Qu     163876 E=     -370.7601610085 steps=  546 RMS= 0.72839E-03 Markov E=    -409.1900226     t=   664221.9
Qu     163877 E=     -396.3289493577 steps=  619 RMS= 0.93957E-03 Markov E=    -409.1900226     t=   664224.2
Qu     163878 E=     -409.1938757808 steps=  898 RMS= 0.92850E-03 Markov E=    -409.1900226     t=   664228.1
Qu     163879 E=     -409.1900137427 steps=  318 RMS= 0.80401E-03 Markov E=    -409.1938758     t=   664229.0
Qu     163880 E=     -399.7722741405 steps=  720 RMS= 0.99640E-03 Markov E=    -409.1900137     t=   664232.0
Qu     163881 E=     -400.8969559046 steps=  454 RMS= 0.79590E-03 Markov E=    -409.1900137     t=   664233.5
Qu     163882 E=     -400.8501447646 steps=  380 RMS= 0.88417E-03 Markov E=    -409.1900137     t=   664234.6
Qu     163883 E=     -408.7933422623 steps=  423 RMS= 0.94348E-03 Markov E=    -409.1900137     t=   664236.5
Qu     163884 E=     -391.7487154826 steps=  812 RMS= 0.84092E-03 Markov E=    -408.7933423     t=   664239.9
Qu     163885 E=     -408.7933147560 steps=  577 RMS= 0.99490E-03 Markov E=    -408.7933423     t=   664242.0
Qu     163886 E=     -396.1662550621 steps=  480 RMS= 0.95393E-03 Markov E=    -408.7933148     t=   664243.7
Qu     163887 E=     -408.7933190421 steps=  382 RMS= 0.99415E-03 Markov E=    -408.7933148     t=   664244.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163888  did not converge
Qu     163888 E=     -397.5532326292 steps=  990 RMS= 0.23643     Markov E=    -408.7933190     t=   664249.2
Qu     163889 E=     -389.2206567213 steps=  595 RMS= 0.99773E-03 Markov E=    -408.7933190     t=   664251.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163890  did not converge
Qu     163890 E=   407364.6288557423 steps= 6921 RMS= 0.32856E-02 Markov E=    -408.7933190     t=   664291.1
Qu     163891 E=     -400.2181375064 steps=  477 RMS= 0.75152E-03 Markov E=    -408.7933190     t=   664292.7
Qu     163892 E=     -385.9478578728 steps=  672 RMS= 0.97308E-03 Markov E=    -408.7933190     t=   664295.4
Qu     163893 E=     -402.1144708746 steps=  687 RMS= 0.99924E-03 Markov E=    -408.7933190     t=   664298.2
Qu     163894 E=     -402.0401098846 steps=  507 RMS= 0.83860E-03 Markov E=    -408.7933190     t=   664299.9
Qu     163895 E=     -408.7933372440 steps=  354 RMS= 0.83375E-03 Markov E=    -408.7933190     t=   664300.9
Qu     163896 E=     -401.1165761681 steps=  551 RMS= 0.81533E-03 Markov E=    -408.7933372     t=   664302.9
Qu     163897 E=     -402.1140674028 steps=  488 RMS= 0.97832E-03 Markov E=    -408.7933372     t=   664304.6
Qu     163898 E=     -403.9610562542 steps=  407 RMS= 0.97591E-03 Markov E=    -408.7933372     t=   664305.8
Qu     163899 E=     -390.8325174672 steps=  508 RMS= 0.96588E-03 Markov E=    -408.7933372     t=   664307.6
Qu     163900 E=     -391.5122233023 steps=  535 RMS= 0.90177E-03 Markov E=    -408.7933372     t=   664309.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     163901 E=     -398.1557719538 steps=  359 RMS= 0.98734E-03 Markov E=    -408.7933372     t=   664310.6
Qu     163902 E=     -400.8233041587 steps=  481 RMS= 0.85352E-03 Markov E=    -408.7933372     t=   664312.2
Qu     163903 E=     -387.0282251644 steps=  550 RMS= 0.76974E-03 Markov E=    -408.7933372     t=   664314.2
Qu     163904 E=     -408.7933224564 steps=  399 RMS= 0.96193E-03 Markov E=    -408.7933372     t=   664315.4
Qu     163905 E=     -408.7933394125 steps=  384 RMS= 0.84291E-03 Markov E=    -408.7933225     t=   664316.5
Qu     163906 E=     -400.8233152161 steps=  321 RMS= 0.76471E-03 Markov E=    -408.7933394     t=   664317.4
Qu     163907 E=     -402.1140598782 steps=  397 RMS= 0.94974E-03 Markov E=    -408.7933394     t=   664318.6
Qu     163908 E=     -401.4491080470 steps=  743 RMS= 0.58869E-03 Markov E=    -408.7933394     t=   664321.7
Qu     163909 E=     -400.6416240906 steps=  875 RMS= 0.87632E-03 Markov E=    -408.7933394     t=   664325.4
Qu     163910 E=     -400.8233164143 steps=  603 RMS= 0.98381E-03 Markov E=    -408.7933394     t=   664327.7
Qu     163911 E=     -408.7933254456 steps=  323 RMS= 0.74485E-03 Markov E=    -408.7933394     t=   664328.6
Qu     163912 E=     -402.1140630387 steps=  393 RMS= 0.92697E-03 Markov E=    -408.7933254     t=   664329.9
Qu     163913 E=     -408.7933350813 steps=  383 RMS= 0.92605E-03 Markov E=    -408.7933254     t=   664331.0
Qu     163914 E=     -400.7749418514 steps=  594 RMS= 0.92759E-03 Markov E=    -408.7933351     t=   664333.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163915  did not converge
Qu     163915 E=  1014864.3099993150 steps= 8841 RMS= 0.29078E-01 Markov E=    -408.7933351     t=   664383.5
Qu     163916 E=     -400.7749414930 steps=  425 RMS= 0.81994E-03 Markov E=    -408.7933351     t=   664384.8
Qu     163917 E=     -403.9150215955 steps=  781 RMS= 0.80257E-03 Markov E=    -408.7933351     t=   664388.2
Qu     163918 E=     -402.1140748478 steps=  427 RMS= 0.93447E-03 Markov E=    -408.7933351     t=   664389.5
Qu     163919 E=     -385.7543070315 steps=  725 RMS= 0.98843E-03 Markov E=    -408.7933351     t=   664392.4
Qu     163920 E=     -401.4159475273 steps=  405 RMS= 0.72218E-03 Markov E=    -408.7933351     t=   664393.7
Qu     163921 E=     -400.5421028981 steps=  928 RMS= 0.73862E-03 Markov E=    -408.7933351     t=   664397.7
Qu     163922 E=     -408.7933519613 steps=  480 RMS= 0.70342E-03 Markov E=    -408.7933351     t=   664399.3
Qu     163923 E=     -408.7933258285 steps=  319 RMS= 0.95468E-03 Markov E=    -408.7933520     t=   664400.2
Qu     163924 E=     -408.7933438735 steps=  332 RMS= 0.83120E-03 Markov E=    -408.7933258     t=   664401.1
Qu     163925 E=     2107.4322646229 steps=  574 RMS= 0.98965E-03 Markov E=    -408.7933439     t=   664403.2
WARNING - Quench  163926  did not converge
Qu     163926 E=  1532903.8364024230 steps=10000 RMS= 0.23229     Markov E=    -408.7933439     t=   664459.7
Qu     163927 E=     -402.2339310961 steps=  494 RMS= 0.96468E-03 Markov E=    -408.7933439     t=   664461.4
Qu     163928 E=     -401.4458265178 steps=  649 RMS= 0.92025E-03 Markov E=    -408.7933439     t=   664464.1
Qu     163929 E=     -408.7933333285 steps=  392 RMS= 0.89956E-03 Markov E=    -408.7933439     t=   664465.3
Qu     163930 E=     -394.2622482552 steps=  906 RMS= 0.96990E-03 Markov E=    -408.7933333     t=   664469.4
Qu     163931 E=     2101.9749130393 steps=  595 RMS= 0.89451E-03 Markov E=    -408.7933333     t=   664471.7
Qu     163932 E=     -408.7933435684 steps=  384 RMS= 0.94278E-03 Markov E=    -408.7933333     t=   664472.9
Qu     163933 E=     -408.7933234664 steps=  288 RMS= 0.87106E-03 Markov E=    -408.7933436     t=   664473.6
Qu     163934 E=     -395.4268650460 steps=  435 RMS= 0.86681E-03 Markov E=    -408.7933235     t=   664475.0
Qu     163935 E=     -400.7749408005 steps=  584 RMS= 0.75092E-03 Markov E=    -408.7933235     t=   664477.3
Qu     163936 E=     -408.7933437979 steps=  385 RMS= 0.95226E-03 Markov E=    -408.7933235     t=   664478.4
Qu     163937 E=     -408.7933515910 steps=  458 RMS= 0.98461E-03 Markov E=    -408.7933438     t=   664480.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163938  did not converge
Qu     163938 E=   407357.2981551376 steps= 4195 RMS= 0.52872E-02 Markov E=    -408.7933516     t=   664503.6
Qu     163939 E=     -408.7933462805 steps=  405 RMS= 0.82390E-03 Markov E=    -408.7933516     t=   664504.9
Qu     163940 E=     -395.9723300660 steps=  719 RMS= 0.99242E-03 Markov E=    -408.7933463     t=   664507.9
Qu     163941 E=     -408.7933152729 steps=  625 RMS= 0.90521E-03 Markov E=    -408.7933463     t=   664510.3
Qu     163942 E=     -400.8829565434 steps=  843 RMS= 0.89848E-03 Markov E=    -408.7933153     t=   664514.0
Qu     163943 E=     -408.7932470236 steps=  733 RMS= 0.91720E-03 Markov E=    -408.7933153     t=   664517.1
Qu     163944 E=     -411.7416095908 steps=  810 RMS= 0.75907E-03 Markov E=    -408.7932470     t=   664520.6
Qu     163945 E=     -411.7416140085 steps=  510 RMS= 0.93817E-03 Markov E=    -411.7416096     t=   664522.4
Qu     163946 E=     -411.7416083348 steps=  373 RMS= 0.81950E-03 Markov E=    -411.7416140     t=   664523.6
Qu     163947 E=     -401.5423368819 steps=  647 RMS= 0.97607E-03 Markov E=    -411.7416083     t=   664526.0
Qu     163948 E=     -400.2202423236 steps=  799 RMS= 0.81557E-03 Markov E=    -411.7416083     t=   664529.4
Qu     163949 E=     -411.7416190261 steps=  447 RMS= 0.94335E-03 Markov E=    -411.7416083     t=   664530.9
Qu     163950 E=     -407.0166904095 steps=  498 RMS= 0.99940E-03 Markov E=    -411.7416190     t=   664532.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     163951 E=     -411.7416274666 steps=  351 RMS= 0.87328E-03 Markov E=    -411.7416190     t=   664533.6
Qu     163952 E=     -406.8583277870 steps=  495 RMS= 0.96823E-03 Markov E=    -411.7416275     t=   664535.4
Qu     163953 E=     -387.7548319759 steps=  785 RMS= 0.71236E-03 Markov E=    -411.7416275     t=   664538.8
Qu     163954 E=     -411.7416025602 steps=  627 RMS= 0.89682E-03 Markov E=    -411.7416275     t=   664541.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163955  did not converge
Qu     163955 E=     -411.6561009165 steps=  992 RMS= 0.81414E-01 Markov E=    -411.7416026     t=   664546.0
Qu     163956 E=     -404.9505078953 steps=  690 RMS= 0.82286E-03 Markov E=    -411.6561009     t=   664548.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163957  did not converge
Qu     163957 E=   919922.0926073515 steps= 8804 RMS= 0.16368E-01 Markov E=    -411.6561009     t=   664598.4
Qu     163958 E=     -400.2755929949 steps=  515 RMS= 0.94227E-03 Markov E=    -411.6561009     t=   664600.2
Qu     163959 E=     -397.0473136080 steps=  654 RMS= 0.68972E-03 Markov E=    -411.6561009     t=   664602.7
Qu     163960 E=     -411.7416152885 steps=  389 RMS= 0.94626E-03 Markov E=    -411.6561009     t=   664603.9
Qu     163961 E=     -402.3459690908 steps=  418 RMS= 0.88657E-03 Markov E=    -411.7416153     t=   664605.2
Qu     163962 E=     -401.5344901291 steps=  611 RMS= 0.73234E-03 Markov E=    -411.7416153     t=   664607.5
Qu     163963 E=     -407.0192306004 steps=  385 RMS= 0.80083E-03 Markov E=    -411.7416153     t=   664608.7
Qu     163964 E=     -411.7416119466 steps=  335 RMS= 0.96133E-03 Markov E=    -411.7416153     t=   664609.6
Qu     163965 E=     -407.0166991196 steps=  512 RMS= 0.84963E-03 Markov E=    -411.7416119     t=   664611.4
Qu     163966 E=     -405.3362977979 steps=  359 RMS= 0.87296E-03 Markov E=    -411.7416119     t=   664612.5
Qu     163967 E=     -395.6341941492 steps=  543 RMS= 0.96492E-03 Markov E=    -411.7416119     t=   664614.5
Qu     163968 E=     -401.0743237784 steps=  487 RMS= 0.87907E-03 Markov E=    -411.7416119     t=   664616.1
Qu     163969 E=     -388.3730506509 steps=  589 RMS= 0.82734E-03 Markov E=    -411.7416119     t=   664618.4
Qu     163970 E=     -390.9390614288 steps=  589 RMS= 0.97956E-03 Markov E=    -411.7416119     t=   664620.6
Qu     163971 E=     -411.7416576821 steps=  630 RMS= 0.77193E-03 Markov E=    -411.7416119     t=   664623.1
Qu     163972 E=     -401.6737378468 steps=  518 RMS= 0.78928E-03 Markov E=    -411.7416577     t=   664624.8
Qu     163973 E=     -407.0166778891 steps=  474 RMS= 0.85837E-03 Markov E=    -411.7416577     t=   664626.4
Qu     163974 E=     -411.7416401428 steps=  581 RMS= 0.77107E-03 Markov E=    -411.7416577     t=   664628.6
Qu     163975 E=     -391.9169953369 steps=  806 RMS= 0.86196E-03 Markov E=    -411.7416401     t=   664632.1
Qu     163976 E=     -410.3506591351 steps=  369 RMS= 0.98591E-03 Markov E=    -411.7416401     t=   664633.2
Qu     163977 E=     -394.7072725707 steps=  809 RMS= 0.91663E-03 Markov E=    -410.3506591     t=   664636.6
Qu     163978 E=     -410.3506753712 steps=  399 RMS= 0.85224E-03 Markov E=    -410.3506591     t=   664637.8
Qu     163979 E=     -397.1632841906 steps=  904 RMS= 0.55375E-03 Markov E=    -410.3506754     t=   664641.8
Qu     163980 E=     -397.3963266745 steps=  568 RMS= 0.87480E-03 Markov E=    -410.3506754     t=   664643.9
Qu     163981 E=     -407.6597165782 steps=  483 RMS= 0.95002E-03 Markov E=    -410.3506754     t=   664645.6
Qu     163982 E=     -407.6388934318 steps=  495 RMS= 0.98677E-03 Markov E=    -410.3506754     t=   664647.3
Qu     163983 E=     -411.7415779830 steps=  322 RMS= 0.99685E-03 Markov E=    -410.3506754     t=   664648.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163984  did not converge
Qu     163984 E=   557865.2576023400 steps= 5591 RMS= 0.13656E-01 Markov E=    -411.7415780     t=   664679.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  163985  did not converge
Qu     163985 E=   557869.7117816412 steps= 4758 RMS= 0.16527E-01 Markov E=    -411.7415780     t=   664705.9
Qu     163986 E=     -411.7416333964 steps=  434 RMS= 0.88056E-03 Markov E=    -411.7415780     t=   664707.3
Qu     163987 E=     -387.4384600028 steps=  579 RMS= 0.85166E-03 Markov E=    -411.7416334     t=   664709.5
Qu     163988 E=     -407.3525600475 steps=  599 RMS= 0.95481E-03 Markov E=    -411.7416334     t=   664711.8
Qu     163989 E=     -411.7416167684 steps=  389 RMS= 0.65028E-03 Markov E=    -411.7416334     t=   664713.0
WARNING - Quench  163990  did not converge
Qu     163990 E=  1003923.9623931170 steps=10000 RMS= 0.39841E-01 Markov E=    -411.7416168     t=   664769.8
Qu     163991 E=     -411.7416187719 steps=  435 RMS= 0.82888E-03 Markov E=    -411.7416168     t=   664771.2
Qu     163992 E=     -411.7416184630 steps=  307 RMS= 0.97667E-03 Markov E=    -411.7416188     t=   664772.0
Qu     163993 E=     -407.0362277831 steps=  518 RMS= 0.95240E-03 Markov E=    -411.7416185     t=   664773.9
Qu     163994 E=     -407.3526442485 steps=  614 RMS= 0.96825E-03 Markov E=    -411.7416185     t=   664776.3
Qu     163995 E=     -407.0167007939 steps=  413 RMS= 0.66066E-03 Markov E=    -411.7416185     t=   664777.6
Qu     163996 E=     -411.7415822234 steps=  299 RMS= 0.86869E-03 Markov E=    -411.7416185     t=   664778.4
Qu     163997 E=     -410.3506624290 steps=  410 RMS= 0.97616E-03 Markov E=    -411.7415822     t=   664779.7
Qu     163998 E=     -398.2626585641 steps=  852 RMS= 0.55967E-03 Markov E=    -411.7415822     t=   664783.4
Qu     163999 E=     -407.3525465317 steps=  650 RMS= 0.99829E-03 Markov E=    -411.7415822     t=   664786.0
Qu     164000 E=     -411.7416158896 steps=  343 RMS= 0.84665E-03 Markov E=    -411.7415822     t=   664787.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     164001 E=     -405.3362994035 steps=  474 RMS= 0.99144E-03 Markov E=    -411.7416159     t=   664788.6
Qu     164002 E=     -399.2754685282 steps=  500 RMS= 0.96581E-03 Markov E=    -411.7416159     t=   664790.3
Qu     164003 E=     -411.7416044015 steps=  369 RMS= 0.70957E-03 Markov E=    -411.7416159     t=   664791.4
Qu     164004 E=     -411.7416338234 steps=  768 RMS= 0.92266E-03 Markov E=    -411.7416044     t=   664794.7
Qu     164005 E=     -411.7415990849 steps=  340 RMS= 0.86034E-03 Markov E=    -411.7416338     t=   664795.6
Qu     164006 E=     -411.7416219343 steps=  293 RMS= 0.78682E-03 Markov E=    -411.7415991     t=   664796.4
Qu     164007 E=     -411.7416207220 steps=  403 RMS= 0.95616E-03 Markov E=    -411.7416219     t=   664797.6
Qu     164008 E=     -407.0361990052 steps=  432 RMS= 0.95414E-03 Markov E=    -411.7416207     t=   664799.0
Qu     164009 E=     -411.7415849350 steps=  295 RMS= 0.84974E-03 Markov E=    -411.7416207     t=   664799.8
Qu     164010 E=     -411.7416207298 steps=  357 RMS= 0.91005E-03 Markov E=    -411.7415849     t=   664800.8
Qu     164011 E=     -411.7416146844 steps=  325 RMS= 0.97832E-03 Markov E=    -411.7416207     t=   664801.7
Qu     164012 E=     -395.3510492035 steps=  509 RMS= 0.92940E-03 Markov E=    -411.7416147     t=   664803.5
Qu     164013 E=     -411.7415894397 steps=  430 RMS= 0.88364E-03 Markov E=    -411.7416147     t=   664804.9
Qu     164014 E=     -411.7416248679 steps=  409 RMS= 0.94157E-03 Markov E=    -411.7415894     t=   664806.1
Qu     164015 E=     -408.7933468173 steps=  720 RMS= 0.81531E-03 Markov E=    -411.7416249     t=   664809.1
Qu     164016 E=     -411.7415849356 steps=  436 RMS= 0.88621E-03 Markov E=    -411.7416249     t=   664810.5
Qu     164017 E=     -395.8821904981 steps=  488 RMS= 0.85357E-03 Markov E=    -411.7415849     t=   664812.2
Qu     164018 E=     -385.7605897245 steps=  644 RMS= 0.99233E-03 Markov E=    -411.7415849     t=   664814.7
Qu     164019 E=     -377.7258373317 steps=  680 RMS= 0.90463E-03 Markov E=    -411.7415849     t=   664817.5
Qu     164020 E=     -411.7415860316 steps=  320 RMS= 0.86909E-03 Markov E=    -411.7415849     t=   664818.4
Qu     164021 E=     -411.7416173289 steps=  453 RMS= 0.87758E-03 Markov E=    -411.7415860     t=   664819.8
Qu     164022 E=     -411.7416181126 steps=  365 RMS= 0.95397E-03 Markov E=    -411.7416173     t=   664820.9
Qu     164023 E=     -411.7416127211 steps=  439 RMS= 0.98624E-03 Markov E=    -411.7416181     t=   664822.3
Qu     164024 E=     -392.7084552028 steps=  649 RMS= 0.92905E-03 Markov E=    -411.7416127     t=   664824.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164025  did not converge
Qu     164025 E=  4181111.6011328300 steps= 8308 RMS= 0.78515E-01 Markov E=    -411.7416127     t=   664871.7
Qu     164026 E=     -411.7416234889 steps=  458 RMS= 0.95472E-03 Markov E=    -411.7416127     t=   664873.3
Qu     164027 E=     -384.6482445114 steps=  684 RMS= 0.92161E-03 Markov E=    -411.7416235     t=   664876.0
Qu     164028 E=     -411.7415923025 steps=  360 RMS= 0.99560E-03 Markov E=    -411.7416235     t=   664877.1
Qu     164029 E=     -407.0166913360 steps=  428 RMS= 0.90128E-03 Markov E=    -411.7415923     t=   664878.4
Qu     164030 E=     -399.8671753530 steps=  564 RMS= 0.98465E-03 Markov E=    -411.7415923     t=   664880.5
Qu     164031 E=     -411.7416216788 steps=  411 RMS= 0.86029E-03 Markov E=    -411.7415923     t=   664881.8
Qu     164032 E=     -411.7415903214 steps=  304 RMS= 0.97127E-03 Markov E=    -411.7416217     t=   664882.6
Qu     164033 E=     -400.1725224261 steps=  526 RMS= 0.84004E-03 Markov E=    -411.7415903     t=   664884.5
Qu     164034 E=     -407.0167027666 steps=  426 RMS= 0.92684E-03 Markov E=    -411.7415903     t=   664885.9
Qu     164035 E=     -411.7416324062 steps=  530 RMS= 0.89011E-03 Markov E=    -407.0167028     t=   664887.8
Qu     164036 E=     -411.7416310044 steps=  623 RMS= 0.99432E-03 Markov E=    -411.7416324     t=   664890.2
Qu     164037 E=     -407.3310963730 steps=  591 RMS= 0.99824E-03 Markov E=    -411.7416310     t=   664892.5
Qu     164038 E=     -411.7416198041 steps=  380 RMS= 0.72810E-03 Markov E=    -411.7416310     t=   664893.6
Qu     164039 E=     -407.0166842570 steps=  479 RMS= 0.74735E-03 Markov E=    -411.7416198     t=   664895.2
Qu     164040 E=     -405.3363020611 steps=  405 RMS= 0.93051E-03 Markov E=    -411.7416198     t=   664896.4
Qu     164041 E=     2100.9309518836 steps=  773 RMS= 0.96951E-03 Markov E=    -411.7416198     t=   664899.6
Qu     164042 E=     -407.0192116040 steps=  459 RMS= 0.92828E-03 Markov E=    -411.7416198     t=   664901.1
Qu     164043 E=     -411.7416126947 steps=  418 RMS= 0.99151E-03 Markov E=    -411.7416198     t=   664902.5
Qu     164044 E=     -411.7416059199 steps=  335 RMS= 0.89017E-03 Markov E=    -411.7416127     t=   664903.4
Qu     164045 E=     -411.7416180157 steps=  542 RMS= 0.93887E-03 Markov E=    -411.7416059     t=   664905.4
Qu     164046 E=     -411.7416248080 steps=  306 RMS= 0.65003E-03 Markov E=    -411.7416180     t=   664906.2
Qu     164047 E=     -411.7416116482 steps=  402 RMS= 0.98965E-03 Markov E=    -411.7416248     t=   664907.4
Qu     164048 E=     -411.7416225239 steps=  356 RMS= 0.83925E-03 Markov E=    -411.7416116     t=   664908.5
Qu     164049 E=     -401.6730021782 steps=  447 RMS= 0.86608E-03 Markov E=    -411.7416225     t=   664909.9
Qu     164050 E=     -389.7976093162 steps=  533 RMS= 0.87975E-03 Markov E=    -411.7416225     t=   664911.9
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     164051 E=     -407.0184012463 steps=  496 RMS= 0.90359E-03 Markov E=    -411.7416225     t=   664913.5
Qu     164052 E=     -407.0166807250 steps=  413 RMS= 0.93375E-03 Markov E=    -411.7416225     t=   664914.8
Qu     164053 E=     -399.3965754301 steps=  589 RMS= 0.98624E-03 Markov E=    -411.7416225     t=   664917.1
Qu     164054 E=     -407.0166987498 steps=  430 RMS= 0.85046E-03 Markov E=    -411.7416225     t=   664918.4
Qu     164055 E=     -411.7416346384 steps=  414 RMS= 0.85675E-03 Markov E=    -411.7416225     t=   664919.7
Qu     164056 E=     -411.7416037856 steps=  395 RMS= 0.91603E-03 Markov E=    -411.7416346     t=   664920.9
Qu     164057 E=     -411.7416345228 steps=  479 RMS= 0.90592E-03 Markov E=    -411.7416038     t=   664922.5
Qu     164058 E=     -407.0166979876 steps=  433 RMS= 0.82212E-03 Markov E=    -411.7416345     t=   664923.9
Qu     164059 E=     -396.4888898743 steps=  795 RMS= 0.79347E-03 Markov E=    -411.7416345     t=   664927.3
Qu     164060 E=     -407.0167047200 steps=  500 RMS= 0.97210E-03 Markov E=    -411.7416345     t=   664929.0
Qu     164061 E=     -381.8931550798 steps=  792 RMS= 0.98748E-03 Markov E=    -411.7416345     t=   664932.4
Qu     164062 E=     -405.3455474558 steps=  358 RMS= 0.98985E-03 Markov E=    -411.7416345     t=   664933.4
Qu     164063 E=     -411.7641021728 steps=  811 RMS= 0.92426E-03 Markov E=    -411.7416345     t=   664936.9
Qu     164064 E=     -407.0166850288 steps=  394 RMS= 0.94904E-03 Markov E=    -411.7641022     t=   664938.1
Qu     164065 E=     -411.7416293025 steps=  398 RMS= 0.94863E-03 Markov E=    -411.7641022     t=   664939.3
Qu     164066 E=     -403.2787114133 steps=  408 RMS= 0.99712E-03 Markov E=    -411.7416293     t=   664940.6
Qu     164067 E=     -411.7416058385 steps=  357 RMS= 0.94029E-03 Markov E=    -411.7416293     t=   664941.6
Qu     164068 E=     -407.0166951020 steps=  444 RMS= 0.99487E-03 Markov E=    -411.7416058     t=   664943.1
Qu     164069 E=     -404.5031242150 steps=  533 RMS= 0.90501E-03 Markov E=    -411.7416058     t=   664945.1
Qu     164070 E=     -411.7415079497 steps=  362 RMS= 0.98748E-03 Markov E=    -411.7416058     t=   664946.2
Qu     164071 E=     -411.7415777381 steps=  287 RMS= 0.86847E-03 Markov E=    -411.7415079     t=   664946.9
Qu     164072 E=     -387.4286941753 steps=  726 RMS= 0.58953E-03 Markov E=    -411.7415777     t=   664949.8
Qu     164073 E=     -407.0166949864 steps=  405 RMS= 0.90028E-03 Markov E=    -411.7415777     t=   664951.1
Qu     164074 E=     -394.0522413910 steps=  485 RMS= 0.93671E-03 Markov E=    -407.0166950     t=   664952.7
Qu     164075 E=     -407.0166690548 steps=  373 RMS= 0.88407E-03 Markov E=    -407.0166950     t=   664953.8
Qu     164076 E=     -407.0362109512 steps=  433 RMS= 0.86583E-03 Markov E=    -407.0166691     t=   664955.2
Qu     164077 E=     -407.0166786579 steps=  561 RMS= 0.66282E-03 Markov E=    -407.0362110     t=   664957.3
Qu     164078 E=     -397.2119047215 steps=  556 RMS= 0.89589E-03 Markov E=    -407.0166787     t=   664959.4
Qu     164079 E=     -407.0166684207 steps=  374 RMS= 0.99756E-03 Markov E=    -407.0166787     t=   664960.5
Qu     164080 E=     -407.0166981668 steps=  524 RMS= 0.83645E-03 Markov E=    -407.0166684     t=   664962.4
Qu     164081 E=     -407.0166804877 steps=  373 RMS= 0.92500E-03 Markov E=    -407.0166982     t=   664963.5
Qu     164082 E=     -407.0166921455 steps=  427 RMS= 0.96889E-03 Markov E=    -407.0166805     t=   664964.9
Qu     164083 E=     -406.5131879635 steps=  687 RMS= 0.99381E-03 Markov E=    -407.0166921     t=   664967.7
Qu     164084 E=     -411.7416001282 steps=  497 RMS= 0.96453E-03 Markov E=    -407.0166921     t=   664969.4
Qu     164085 E=     -411.7416312539 steps=  443 RMS= 0.89421E-03 Markov E=    -411.7416001     t=   664970.9
Qu     164086 E=     -391.8332576074 steps=  479 RMS= 0.94905E-03 Markov E=    -411.7416313     t=   664972.5
Qu     164087 E=     -403.8380240931 steps=  497 RMS= 0.91121E-03 Markov E=    -411.7416313     t=   664974.2
WARNING - Quench  164088  did not converge
Qu     164088 E=   550037.4328751374 steps=10000 RMS=  1.4459     Markov E=    -411.7416313     t=   665029.8
Qu     164089 E=     -392.9513386246 steps=  677 RMS= 0.97590E-03 Markov E=    -411.7416313     t=   665032.5
Qu     164090 E=     -411.7416209499 steps=  417 RMS= 0.83468E-03 Markov E=    -411.7416313     t=   665033.8
Qu     164091 E=     -399.9461084550 steps=  535 RMS= 0.87756E-03 Markov E=    -411.7416209     t=   665035.8
Qu     164092 E=     -407.0166858323 steps=  460 RMS= 0.91279E-03 Markov E=    -411.7416209     t=   665037.4
Qu     164093 E=     -407.0175582336 steps=  499 RMS= 0.94258E-03 Markov E=    -411.7416209     t=   665039.1
Qu     164094 E=     -411.7416069747 steps=  325 RMS= 0.96425E-03 Markov E=    -411.7416209     t=   665040.1
Qu     164095 E=     -411.7416246328 steps=  374 RMS= 0.76763E-03 Markov E=    -411.7416070     t=   665041.2
Qu     164096 E=     -389.6252693089 steps=  664 RMS= 0.94431E-03 Markov E=    -411.7416246     t=   665043.9
Qu     164097 E=     -401.1458816671 steps=  394 RMS= 0.96739E-03 Markov E=    -411.7416246     t=   665045.1
Qu     164098 E=     -411.7416240197 steps=  454 RMS= 0.96415E-03 Markov E=    -411.7416246     t=   665046.7
Qu     164099 E=     -401.6729835581 steps=  773 RMS= 0.95193E-03 Markov E=    -411.7416240     t=   665050.0
Qu     164100 E=     -397.0473199680 steps=  762 RMS= 0.86068E-03 Markov E=    -411.7416240     t=   665053.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     164101 E=     -411.7416302143 steps=  299 RMS= 0.68729E-03 Markov E=    -411.7416240     t=   665054.1
Qu     164102 E=     -411.7416468583 steps=  599 RMS= 0.97763E-03 Markov E=    -411.7416302     t=   665056.4
Qu     164103 E=     -380.1900272755 steps=  753 RMS= 0.92118E-03 Markov E=    -411.7416469     t=   665059.6
Qu     164104 E=     -407.3525968597 steps=  582 RMS= 0.82079E-03 Markov E=    -411.7416469     t=   665061.8
Qu     164105 E=     -410.3506466899 steps=  388 RMS= 0.93249E-03 Markov E=    -411.7416469     t=   665063.0
Qu     164106 E=     -407.6388818500 steps=  493 RMS= 0.95634E-03 Markov E=    -410.3506467     t=   665064.7
Qu     164107 E=     -407.6388496021 steps=  700 RMS= 0.91150E-03 Markov E=    -410.3506467     t=   665067.5
Qu     164108 E=     -407.6388732274 steps=  498 RMS= 0.87806E-03 Markov E=    -407.6388496     t=   665069.3
Qu     164109 E=     -402.8697863560 steps=  699 RMS= 0.96442E-03 Markov E=    -407.6388732     t=   665072.2
Qu     164110 E=     -394.7889245316 steps=  572 RMS= 0.97205E-03 Markov E=    -407.6388732     t=   665074.4
Qu     164111 E=     -404.3743551749 steps=  449 RMS= 0.98985E-03 Markov E=    -407.6388732     t=   665075.9
Qu     164112 E=     -407.6395720907 steps=  603 RMS= 0.86710E-03 Markov E=    -407.6388732     t=   665078.2
Qu     164113 E=     -407.6388221982 steps=  575 RMS= 0.95676E-03 Markov E=    -407.6395721     t=   665080.5
Qu     164114 E=     -407.6388876469 steps=  480 RMS= 0.89876E-03 Markov E=    -407.6388222     t=   665082.1
Qu     164115 E=     -407.6594684607 steps=  635 RMS= 0.82492E-03 Markov E=    -407.6388876     t=   665084.7
Qu     164116 E=     -407.6595708628 steps=  490 RMS= 0.64881E-03 Markov E=    -407.6594685     t=   665086.4
Qu     164117 E=     -402.8249293477 steps=  475 RMS= 0.96119E-03 Markov E=    -407.6595709     t=   665088.1
Qu     164118 E=     -411.5193018973 steps=  482 RMS= 0.93254E-03 Markov E=    -407.6595709     t=   665089.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164119  did not converge
Qu     164119 E=   557873.5037491323 steps= 6633 RMS= 0.24322E-01 Markov E=    -411.5193019     t=   665127.8
Qu     164120 E=     -411.5192643206 steps=  327 RMS= 0.85407E-03 Markov E=    -411.5193019     t=   665128.7
Qu     164121 E=     -411.5192816610 steps=  338 RMS= 0.88321E-03 Markov E=    -411.5192643     t=   665129.6
Qu     164122 E=     -411.5192589709 steps=  301 RMS= 0.98198E-03 Markov E=    -411.5192817     t=   665130.4
Qu     164123 E=     -407.6597348442 steps=  849 RMS= 0.59318E-03 Markov E=    -411.5192590     t=   665134.2
Qu     164124 E=     -407.6620119116 steps=  478 RMS= 0.97062E-03 Markov E=    -411.5192590     t=   665135.8
Qu     164125 E=     -411.5192811162 steps=  304 RMS= 0.77546E-03 Markov E=    -411.5192590     t=   665136.7
Qu     164126 E=     -411.5553943388 steps=  904 RMS= 0.77359E-03 Markov E=    -411.5192811     t=   665140.7
Qu     164127 E=     -411.5192779800 steps=  334 RMS= 0.94180E-03 Markov E=    -411.5553943     t=   665141.7
Qu     164128 E=     -407.6591808679 steps=  687 RMS= 0.97142E-03 Markov E=    -411.5192780     t=   665144.6
Qu     164129 E=     -402.2783184352 steps=  416 RMS= 0.98791E-03 Markov E=    -411.5192780     t=   665145.9
Qu     164130 E=     -411.5193067676 steps=  434 RMS= 0.92380E-03 Markov E=    -411.5192780     t=   665147.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164131  did not converge
Qu     164131 E=   609771.9672770074 steps= 5423 RMS= 0.10894E-01 Markov E=    -411.5193068     t=   665178.5
Qu     164132 E=     -402.9423270515 steps=  356 RMS= 0.84722E-03 Markov E=    -411.5193068     t=   665179.6
Qu     164133 E=     -407.6596849236 steps=  712 RMS= 0.76509E-03 Markov E=    -411.5193068     t=   665182.6
Qu     164134 E=     -411.5193070374 steps=  397 RMS= 0.92284E-03 Markov E=    -411.5193068     t=   665183.8
Qu     164135 E=     -411.5192792427 steps=  360 RMS= 0.97211E-03 Markov E=    -411.5193070     t=   665184.9
Qu     164136 E=     -404.8156654114 steps=  388 RMS= 0.90602E-03 Markov E=    -411.5192792     t=   665186.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164137  did not converge
Qu     164137 E=   407370.8996032177 steps= 5368 RMS= 0.44459E-01 Markov E=    -411.5192792     t=   665217.1
Qu     164138 E=     -396.9524759344 steps= 1007 RMS= 0.97613E-03 Markov E=    -411.5192792     t=   665221.8
Qu     164139 E=     -407.6597093860 steps=  515 RMS= 0.90691E-03 Markov E=    -411.5192792     t=   665223.7
Qu     164140 E=     -411.5192609010 steps=  357 RMS= 0.92333E-03 Markov E=    -411.5192792     t=   665224.7
Qu     164141 E=     -407.6821072768 steps=  953 RMS= 0.70486E-03 Markov E=    -411.5192609     t=   665229.0
Qu     164142 E=     -407.6597035809 steps=  587 RMS= 0.91845E-03 Markov E=    -411.5192609     t=   665231.3
Qu     164143 E=     -407.6597160711 steps=  805 RMS= 0.82381E-03 Markov E=    -411.5192609     t=   665234.8
Qu     164144 E=     -395.3546091269 steps=  544 RMS= 0.90189E-03 Markov E=    -407.6597161     t=   665236.9
Qu     164145 E=     -407.6600176704 steps=  475 RMS= 0.90875E-03 Markov E=    -407.6597161     t=   665238.6
Qu     164146 E=     -407.6596830531 steps=  731 RMS= 0.96702E-03 Markov E=    -407.6600177     t=   665241.6
WARNING - Quench  164147  did not converge
Qu     164147 E=  1644851.5864015570 steps=10000 RMS= 0.29792     Markov E=    -407.6596831     t=   665299.7
Qu     164148 E=     -407.6596987711 steps=  526 RMS= 0.88297E-03 Markov E=    -407.6596831     t=   665301.7
Qu     164149 E=     -407.6597072633 steps=  320 RMS= 0.73084E-03 Markov E=    -407.6596988     t=   665302.6
Qu     164150 E=     -407.6596969135 steps=  466 RMS= 0.95248E-03 Markov E=    -407.6597073     t=   665304.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     164151 E=     -397.0826076482 steps=  519 RMS= 0.94608E-03 Markov E=    -407.6596969     t=   665306.0
Qu     164152 E=     2098.3594425405 steps=  480 RMS= 0.95220E-03 Markov E=    -407.6596969     t=   665307.6
Qu     164153 E=     -411.5192930683 steps=  365 RMS= 0.99185E-03 Markov E=    -407.6596969     t=   665308.7
Qu     164154 E=     -411.5192705933 steps=  321 RMS= 0.96188E-03 Markov E=    -411.5192931     t=   665309.6
Qu     164155 E=     -411.5192746070 steps=  304 RMS= 0.84941E-03 Markov E=    -411.5192706     t=   665310.4
Qu     164156 E=     -411.5192884894 steps=  327 RMS= 0.83627E-03 Markov E=    -411.5192746     t=   665311.3
Qu     164157 E=     -407.6596919001 steps=  430 RMS= 0.98775E-03 Markov E=    -411.5192885     t=   665312.7
Qu     164158 E=     -411.5193088960 steps=  480 RMS= 0.99253E-03 Markov E=    -411.5192885     t=   665314.3
WARNING - Quench  164159  did not converge
Qu     164159 E=   971357.7067025225 steps=10000 RMS=  3.1801     Markov E=    -411.5193089     t=   665369.8
Qu     164160 E=     -392.1195347570 steps=  681 RMS= 0.75938E-03 Markov E=    -411.5193089     t=   665372.6
Qu     164161 E=     -407.4569111128 steps=  844 RMS= 0.92088E-03 Markov E=    -411.5193089     t=   665376.2
Qu     164162 E=     -381.3156472495 steps= 1066 RMS= 0.67402E-03 Markov E=    -411.5193089     t=   665381.2
Qu     164163 E=     -399.7008282628 steps=  497 RMS= 0.97963E-03 Markov E=    -411.5193089     t=   665382.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164164  did not converge
Qu     164164 E=   557864.6116109843 steps= 4345 RMS= 0.15808E-01 Markov E=    -411.5193089     t=   665407.5
Qu     164165 E=     -384.3245036777 steps=  881 RMS= 0.91206E-03 Markov E=    -411.5193089     t=   665411.4
Qu     164166 E=     -402.0280644955 steps=  458 RMS= 0.75920E-03 Markov E=    -411.5193089     t=   665412.9
Qu     164167 E=     -389.9453946519 steps=  656 RMS= 0.99964E-03 Markov E=    -411.5193089     t=   665415.5
Qu     164168 E=     -411.5193077300 steps=  336 RMS= 0.95538E-03 Markov E=    -411.5193089     t=   665416.5
Qu     164169 E=     -411.5193158952 steps=  351 RMS= 0.73755E-03 Markov E=    -411.5193077     t=   665417.5
Qu     164170 E=     -407.6595426174 steps=  505 RMS= 0.77108E-03 Markov E=    -411.5193159     t=   665419.3
Qu     164171 E=     -411.5193117026 steps=  442 RMS= 0.68390E-03 Markov E=    -411.5193159     t=   665420.7
Qu     164172 E=     -403.4331646238 steps=  491 RMS= 0.91070E-03 Markov E=    -411.5193117     t=   665422.5
Qu     164173 E=     -407.6555574850 steps=  607 RMS= 0.87144E-03 Markov E=    -411.5193117     t=   665424.8
Qu     164174 E=     -411.5192748454 steps=  307 RMS= 0.80867E-03 Markov E=    -411.5193117     t=   665425.7
Qu     164175 E=     -407.6596669673 steps=  748 RMS= 0.87583E-03 Markov E=    -411.5192748     t=   665428.8
Qu     164176 E=     -398.4499391297 steps=  458 RMS= 0.98638E-03 Markov E=    -411.5192748     t=   665430.4
Qu     164177 E=     -411.5193208698 steps=  338 RMS= 0.92963E-03 Markov E=    -411.5192748     t=   665431.3
Qu     164178 E=     -389.1927401751 steps=  938 RMS= 0.71182E-03 Markov E=    -411.5193209     t=   665435.5
Qu     164179 E=     -411.5192941107 steps=  393 RMS= 0.79160E-03 Markov E=    -411.5193209     t=   665436.7
Qu     164180 E=     -392.1195423926 steps=  624 RMS= 0.84079E-03 Markov E=    -411.5192941     t=   665439.2
Qu     164181 E=     -411.5193007561 steps=  331 RMS= 0.80668E-03 Markov E=    -411.5192941     t=   665440.1
Qu     164182 E=     -407.6597114197 steps=  434 RMS= 0.85740E-03 Markov E=    -411.5193008     t=   665441.5
Qu     164183 E=     -411.5192876980 steps=  417 RMS= 0.93296E-03 Markov E=    -411.5193008     t=   665442.9
Qu     164184 E=     -407.6596301435 steps=  342 RMS= 0.92865E-03 Markov E=    -411.5192877     t=   665443.9
Qu     164185 E=     -411.5193158931 steps=  342 RMS= 0.84031E-03 Markov E=    -411.5192877     t=   665444.8
Qu     164186 E=     -407.6596869391 steps=  463 RMS= 0.97985E-03 Markov E=    -411.5193159     t=   665446.4
Qu     164187 E=     -396.8733312578 steps=  769 RMS= 0.60617E-03 Markov E=    -411.5193159     t=   665449.6
Qu     164188 E=     -411.5193142098 steps=  374 RMS= 0.87464E-03 Markov E=    -411.5193159     t=   665450.8
Qu     164189 E=     -407.6597201667 steps=  372 RMS= 0.91977E-03 Markov E=    -411.5193142     t=   665451.8
Qu     164190 E=     -403.2102778744 steps=  739 RMS= 0.65968E-03 Markov E=    -411.5193142     t=   665454.9
Qu     164191 E=     -398.5033112051 steps=  382 RMS= 0.96382E-03 Markov E=    -411.5193142     t=   665456.1
Qu     164192 E=     -407.6764804970 steps=  519 RMS= 0.96087E-03 Markov E=    -411.5193142     t=   665457.9
Qu     164193 E=     -396.5543358688 steps=  443 RMS= 0.96930E-03 Markov E=    -411.5193142     t=   665459.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164194  did not converge
Qu     164194 E=   557944.3867655660 steps= 8627 RMS= 0.19400E-01 Markov E=    -411.5193142     t=   665506.6
Qu     164195 E=     -411.5193064041 steps=  365 RMS= 0.93330E-03 Markov E=    -411.5193142     t=   665507.6
Qu     164196 E=     -409.9638634304 steps=  365 RMS= 0.95991E-03 Markov E=    -411.5193064     t=   665508.7
Qu     164197 E=     -402.0102534940 steps=  703 RMS= 0.87333E-03 Markov E=    -409.9638634     t=   665511.5
Qu     164198 E=     -405.8362199860 steps=  472 RMS= 0.85044E-03 Markov E=    -409.9638634     t=   665513.1
Qu     164199 E=     -402.0207675559 steps=  762 RMS= 0.94445E-03 Markov E=    -409.9638634     t=   665516.3
Qu     164200 E=     -399.2717240875 steps=  386 RMS= 0.96478E-03 Markov E=    -409.9638634     t=   665517.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     164201 E=     -402.3255235028 steps=  540 RMS= 0.88966E-03 Markov E=    -409.9638634     t=   665519.5
Qu     164202 E=     -400.9519692578 steps=  917 RMS= 0.87199E-03 Markov E=    -409.9638634     t=   665523.6
Qu     164203 E=     -390.4024479172 steps=  468 RMS= 0.96663E-03 Markov E=    -409.9638634     t=   665525.1
Qu     164204 E=     -405.8115528925 steps=  440 RMS= 0.94403E-03 Markov E=    -409.9638634     t=   665526.6
Qu     164205 E=     -388.0614687492 steps=  572 RMS= 0.84615E-03 Markov E=    -409.9638634     t=   665528.7
Qu     164206 E=     -405.8364210215 steps=  516 RMS= 0.68024E-03 Markov E=    -409.9638634     t=   665530.6
Qu     164207 E=     -401.1255620878 steps=  640 RMS= 0.96327E-03 Markov E=    -409.9638634     t=   665533.1
Qu     164208 E=     -409.9638666854 steps=  394 RMS= 0.85435E-03 Markov E=    -409.9638634     t=   665534.3
Qu     164209 E=     -384.1375059781 steps= 1052 RMS= 0.87206E-03 Markov E=    -409.9638667     t=   665539.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164210  did not converge
Qu     164210 E=  1646284.0902028850 steps=  211 RMS=  460.80     Markov E=    -409.9638667     t=   665540.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     164211 E=     -396.2317315147 steps=  440 RMS= 0.96249E-03 Markov E=    -409.9638667     t=   665541.7
Qu     164212 E=     -399.2717477007 steps=  453 RMS= 0.93356E-03 Markov E=    -409.9638667     t=   665543.2
Qu     164213 E=     -403.9211854748 steps=  603 RMS= 0.95072E-03 Markov E=    -409.9638667     t=   665545.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164214  did not converge
Qu     164214 E=   418586.6096381235 steps= 8447 RMS= 0.33318E-02 Markov E=    -409.9638667     t=   665592.5
Qu     164215 E=     -405.8115462354 steps=  435 RMS= 0.99129E-03 Markov E=    -409.9638667     t=   665593.9
Qu     164216 E=     -397.2474828097 steps=  735 RMS= 0.85702E-03 Markov E=    -409.9638667     t=   665597.0
Qu     164217 E=     -395.1011517599 steps=  701 RMS= 0.72947E-03 Markov E=    -409.9638667     t=   665599.8
Qu     164218 E=     -401.1256913731 steps=  662 RMS= 0.97513E-03 Markov E=    -409.9638667     t=   665602.4
Qu     164219 E=     -395.8382746515 steps=  529 RMS= 0.94177E-03 Markov E=    -409.9638667     t=   665604.3
Qu     164220 E=     2976.0652759990 steps=  909 RMS= 0.81930E-03 Markov E=    -409.9638667     t=   665608.4
Qu     164221 E=     -409.9638638585 steps=  441 RMS= 0.85920E-03 Markov E=    -409.9638667     t=   665609.9
Qu     164222 E=     -401.9113497393 steps=  723 RMS= 0.98751E-03 Markov E=    -409.9638639     t=   665612.8
Qu     164223 E=     -401.0733268867 steps=  806 RMS= 0.82044E-03 Markov E=    -409.9638639     t=   665616.2
Qu     164224 E=     -398.5542388394 steps=  529 RMS= 0.96757E-03 Markov E=    -409.9638639     t=   665618.1
Qu     164225 E=     -375.1699434417 steps=  849 RMS= 0.97278E-03 Markov E=    -409.9638639     t=   665621.9
Qu     164226 E=     -409.9638545359 steps=  369 RMS= 0.99184E-03 Markov E=    -409.9638639     t=   665623.0
Qu     164227 E=     -391.5496342073 steps=  703 RMS= 0.80427E-03 Markov E=    -409.9638545     t=   665625.8
Qu     164228 E=     -401.1256160271 steps=  454 RMS= 0.97493E-03 Markov E=    -409.9638545     t=   665627.3
Qu     164229 E=     -392.5994974862 steps=  707 RMS= 0.91532E-03 Markov E=    -409.9638545     t=   665630.3
Qu     164230 E=     -389.6750465935 steps=  645 RMS= 0.73243E-03 Markov E=    -409.9638545     t=   665632.8
Qu     164231 E=     -392.9826040672 steps=  376 RMS= 0.98722E-03 Markov E=    -409.9638545     t=   665633.9
Qu     164232 E=     -409.9638415302 steps=  331 RMS= 0.94972E-03 Markov E=    -409.9638545     t=   665634.9
Qu     164233 E=     -409.9638541382 steps=  510 RMS= 0.95226E-03 Markov E=    -409.9638415     t=   665636.7
Qu     164234 E=     -399.3530786881 steps=  553 RMS= 0.82931E-03 Markov E=    -409.9638541     t=   665638.8
Qu     164235 E=     -396.1844850924 steps=  677 RMS= 0.98740E-03 Markov E=    -409.9638541     t=   665641.5
Qu     164236 E=     -401.9746741990 steps=  750 RMS= 0.57472E-03 Markov E=    -409.9638541     t=   665644.7
Qu     164237 E=     -401.1256215916 steps=  459 RMS= 0.98620E-03 Markov E=    -409.9638541     t=   665646.2
Qu     164238 E=     -405.8364148468 steps=  438 RMS= 0.99524E-03 Markov E=    -409.9638541     t=   665647.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164239  did not converge
Qu     164239 E=     -401.2124141377 steps=  991 RMS= 0.17536     Markov E=    -409.9638541     t=   665652.3
Qu     164240 E=     -401.9724584398 steps=  422 RMS= 0.94793E-03 Markov E=    -409.9638541     t=   665653.7
Qu     164241 E=     -405.8363987286 steps=  424 RMS= 0.95233E-03 Markov E=    -409.9638541     t=   665655.0
Qu     164242 E=     -401.5548601624 steps=  714 RMS= 0.82508E-03 Markov E=    -409.9638541     t=   665658.0
Qu     164243 E=     -405.7800333961 steps=  624 RMS= 0.99129E-03 Markov E=    -409.9638541     t=   665660.5
Qu     164244 E=     -405.8420440557 steps=  576 RMS= 0.65212E-03 Markov E=    -409.9638541     t=   665662.7
Qu     164245 E=     -405.4707377390 steps=  488 RMS= 0.76449E-03 Markov E=    -409.9638541     t=   665664.4
Qu     164246 E=     -401.9724971638 steps=  544 RMS= 0.74072E-03 Markov E=    -409.9638541     t=   665666.5
Qu     164247 E=     -401.9724937576 steps=  501 RMS= 0.71016E-03 Markov E=    -409.9638541     t=   665668.2
Qu     164248 E=     -409.9638479416 steps=  403 RMS= 0.93600E-03 Markov E=    -409.9638541     t=   665669.5
Qu     164249 E=     -409.9638423475 steps=  303 RMS= 0.97821E-03 Markov E=    -409.9638479     t=   665670.3
Qu     164250 E=     -401.1256076728 steps=  452 RMS= 0.93647E-03 Markov E=    -409.9638423     t=   665671.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     164251 E=     -402.4809201869 steps=  520 RMS= 0.86023E-03 Markov E=    -409.9638423     t=   665673.7
Qu     164252 E=     -401.2745133996 steps=  823 RMS= 0.76267E-03 Markov E=    -409.9638423     t=   665677.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164253  did not converge
Qu     164253 E=     -391.5919270989 steps=  987 RMS= 0.32475E-01 Markov E=    -409.9638423     t=   665681.8
Qu     164254 E=     -407.6764798154 steps=  520 RMS= 0.94248E-03 Markov E=    -409.9638423     t=   665683.6
Qu     164255 E=     -409.9638666166 steps=  495 RMS= 0.70097E-03 Markov E=    -409.9638423     t=   665685.3
Qu     164256 E=     -388.0434089008 steps=  735 RMS= 0.80894E-03 Markov E=    -409.9638666     t=   665688.3
Qu     164257 E=     -395.6062561095 steps=  446 RMS= 0.97016E-03 Markov E=    -409.9638666     t=   665689.7
Qu     164258 E=     -407.6767881378 steps=  607 RMS= 0.86102E-03 Markov E=    -409.9638666     t=   665692.0
Qu     164259 E=     -401.9724198966 steps=  513 RMS= 0.96353E-03 Markov E=    -409.9638666     t=   665693.9
Qu     164260 E=     -405.8639636102 steps=  615 RMS= 0.95537E-03 Markov E=    -409.9638666     t=   665696.2
Qu     164261 E=     -384.7977528315 steps=  777 RMS= 0.84099E-03 Markov E=    -409.9638666     t=   665699.4
Qu     164262 E=     2973.1863582871 steps=  703 RMS= 0.52865E-03 Markov E=    -409.9638666     t=   665702.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164263  did not converge
Qu     164263 E=   418145.4250671641 steps= 7619 RMS= 0.22363E-02 Markov E=    -409.9638666     t=   665744.8
Qu     164264 E=     -391.9022040593 steps=  633 RMS= 0.75951E-03 Markov E=    -409.9638666     t=   665747.2
Qu     164265 E=     -405.8364154739 steps=  443 RMS= 0.88942E-03 Markov E=    -409.9638666     t=   665748.6
Qu     164266 E=     -398.8886658556 steps=  543 RMS= 0.92525E-03 Markov E=    -409.9638666     t=   665750.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164267  did not converge
Qu     164267 E=   609770.7612591111 steps= 8340 RMS= 0.56013E-02 Markov E=    -409.9638666     t=   665798.7
Qu     164268 E=     -405.8364097841 steps=  498 RMS= 0.99974E-03 Markov E=    -409.9638666     t=   665800.5
Qu     164269 E=     -395.5543977860 steps=  751 RMS= 0.84080E-03 Markov E=    -409.9638666     t=   665803.6
Qu     164270 E=     -405.8363913059 steps=  403 RMS= 0.99952E-03 Markov E=    -409.9638666     t=   665804.9
Qu     164271 E=     -401.9724868613 steps=  562 RMS= 0.69822E-03 Markov E=    -409.9638666     t=   665807.0
Qu     164272 E=     4458.5430691260 steps=  905 RMS= 0.67630E-03 Markov E=    -409.9638666     t=   665811.0
Qu     164273 E=     -409.9638575656 steps=  406 RMS= 0.89623E-03 Markov E=    -409.9638666     t=   665812.3
Qu     164274 E=     -398.9718137077 steps=  494 RMS= 0.88599E-03 Markov E=    -409.9638576     t=   665814.0
Qu     164275 E=     -388.0174764331 steps=  737 RMS= 0.99474E-03 Markov E=    -409.9638576     t=   665817.1
Qu     164276 E=     -401.9724970597 steps=  565 RMS= 0.86929E-03 Markov E=    -409.9638576     t=   665819.2
Qu     164277 E=     -409.9638688011 steps=  382 RMS= 0.81083E-03 Markov E=    -409.9638576     t=   665820.4
Qu     164278 E=     -398.4639578945 steps=  849 RMS= 0.65315E-03 Markov E=    -409.9638688     t=   665824.1
Qu     164279 E=     -402.2783291759 steps=  433 RMS= 0.98916E-03 Markov E=    -409.9638688     t=   665825.5
Qu     164280 E=     -404.7373920351 steps=  358 RMS= 0.93639E-03 Markov E=    -409.9638688     t=   665826.5
Qu     164281 E=     -401.9724713153 steps=  492 RMS= 0.66881E-03 Markov E=    -409.9638688     t=   665828.2
Qu     164282 E=     -405.8640193369 steps=  430 RMS= 0.91120E-03 Markov E=    -409.9638688     t=   665829.6
Qu     164283 E=     -401.9823859903 steps=  637 RMS= 0.92811E-03 Markov E=    -409.9638688     t=   665832.1
Qu     164284 E=     -401.9743841948 steps=  737 RMS= 0.85127E-03 Markov E=    -409.9638688     t=   665835.2
Qu     164285 E=     -395.6021365035 steps=  472 RMS= 0.85620E-03 Markov E=    -409.9638688     t=   665836.8
Qu     164286 E=     -409.9638663355 steps=  391 RMS= 0.69219E-03 Markov E=    -409.9638688     t=   665838.0
Qu     164287 E=     -409.9638318582 steps=  338 RMS= 0.82573E-03 Markov E=    -409.9638663     t=   665838.9
Qu     164288 E=     -401.9735586595 steps=  810 RMS= 0.89976E-03 Markov E=    -409.9638319     t=   665842.4
Qu     164289 E=     -409.9638315909 steps=  433 RMS= 0.98931E-03 Markov E=    -409.9638319     t=   665843.8
Qu     164290 E=     -405.8364007863 steps=  479 RMS= 0.97614E-03 Markov E=    -409.9638316     t=   665845.5
Qu     164291 E=     -404.7513615825 steps=  511 RMS= 0.99672E-03 Markov E=    -409.9638316     t=   665847.3
Qu     164292 E=     -409.9638157922 steps=  359 RMS= 0.99189E-03 Markov E=    -409.9638316     t=   665848.4
Qu     164293 E=     -403.5526410135 steps=  350 RMS= 0.77168E-03 Markov E=    -409.9638158     t=   665849.4
Qu     164294 E=     -401.9725036492 steps=  738 RMS= 0.51220E-03 Markov E=    -409.9638158     t=   665852.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164295  did not converge
Qu     164295 E=  1014867.4989366930 steps= 7274 RMS= 0.16397E-01 Markov E=    -409.9638158     t=   665893.6
Qu     164296 E=     -401.1256070414 steps=  375 RMS= 0.87427E-03 Markov E=    -409.9638158     t=   665894.7
Qu     164297 E=     -388.9336962674 steps=  774 RMS= 0.89225E-03 Markov E=    -409.9638158     t=   665898.0
Qu     164298 E=     -409.9638439118 steps=  384 RMS= 0.92772E-03 Markov E=    -409.9638158     t=   665899.1
Qu     164299 E=     -409.9638503105 steps=  313 RMS= 0.97249E-03 Markov E=    -409.9638439     t=   665899.9
Qu     164300 E=     -409.9638696374 steps=  391 RMS= 0.99387E-03 Markov E=    -409.9638503     t=   665901.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     164301 E=     -409.9638796769 steps=  442 RMS= 0.83912E-03 Markov E=    -409.9638696     t=   665902.6
Qu     164302 E=     -401.9724661566 steps=  574 RMS= 0.98422E-03 Markov E=    -409.9638797     t=   665904.8
Qu     164303 E=     -405.4806339966 steps=  498 RMS= 0.90257E-03 Markov E=    -409.9638797     t=   665906.5
Qu     164304 E=     -393.6526350265 steps=  820 RMS= 0.88204E-03 Markov E=    -409.9638797     t=   665910.0
Qu     164305 E=     -409.9638545992 steps=  375 RMS= 0.92457E-03 Markov E=    -409.9638797     t=   665911.1
Qu     164306 E=     -409.9638347837 steps=  274 RMS= 0.84795E-03 Markov E=    -409.9638546     t=   665911.9
Qu     164307 E=     -397.8852034414 steps=  395 RMS= 0.65302E-03 Markov E=    -409.9638348     t=   665913.1
Qu     164308 E=     -398.1962503505 steps=  722 RMS= 0.85724E-03 Markov E=    -409.9638348     t=   665916.1
Qu     164309 E=     -391.5342684771 steps=  792 RMS= 0.99098E-03 Markov E=    -409.9638348     t=   665919.5
Qu     164310 E=     -401.9941566764 steps=  595 RMS= 0.93537E-03 Markov E=    -409.9638348     t=   665921.8
Qu     164311 E=     -402.0098603819 steps=  673 RMS= 0.90733E-03 Markov E=    -409.9638348     t=   665924.5
Qu     164312 E=     -409.9638660037 steps=  317 RMS= 0.93113E-03 Markov E=    -409.9638348     t=   665925.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164313  did not converge
Qu     164313 E=     -389.8186271217 steps=  996 RMS= 0.86747E-01 Markov E=    -409.9638660     t=   665930.1
Qu     164314 E=     -405.8364038644 steps=  483 RMS= 0.93005E-03 Markov E=    -409.9638660     t=   665931.8
Qu     164315 E=     -405.8364193765 steps=  433 RMS= 0.94855E-03 Markov E=    -409.9638660     t=   665933.2
Qu     164316 E=     -401.9724546543 steps=  623 RMS= 0.96818E-03 Markov E=    -409.9638660     t=   665935.7
Qu     164317 E=     -409.9638626066 steps=  336 RMS= 0.90478E-03 Markov E=    -409.9638660     t=   665936.6
Qu     164318 E=     -409.9638533896 steps=  401 RMS= 0.83666E-03 Markov E=    -409.9638626     t=   665937.9
Qu     164319 E=     -409.9638557987 steps=  329 RMS= 0.87455E-03 Markov E=    -409.9638534     t=   665938.8
Qu     164320 E=     -405.8364196088 steps=  612 RMS= 0.85159E-03 Markov E=    -409.9638558     t=   665941.1
Qu     164321 E=     -401.1256168738 steps=  548 RMS= 0.97923E-03 Markov E=    -409.9638558     t=   665943.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164322  did not converge
Qu     164322 E=   414863.5329680667 steps= 6245 RMS= 0.16612E-02 Markov E=    -409.9638558     t=   665978.3
Qu     164323 E=     -396.5901423732 steps=  438 RMS= 0.93523E-03 Markov E=    -409.9638558     t=   665979.7
Qu     164324 E=     -401.9724973983 steps=  476 RMS= 0.90582E-03 Markov E=    -409.9638558     t=   665981.3
Qu     164325 E=     -385.2977223659 steps=  952 RMS= 0.84398E-03 Markov E=    -409.9638558     t=   665985.4
Qu     164326 E=     -409.9638711818 steps=  373 RMS= 0.95190E-03 Markov E=    -409.9638558     t=   665986.5
Qu     164327 E=     -393.2701486315 steps=  488 RMS= 0.98301E-03 Markov E=    -409.9638712     t=   665988.2
Qu     164328 E=     -401.9724536635 steps=  695 RMS= 0.88635E-03 Markov E=    -409.9638712     t=   665990.9
Qu     164329 E=     -387.5789941571 steps=  660 RMS= 0.84518E-03 Markov E=    -409.9638712     t=   665993.4
Qu     164330 E=     -407.6596954620 steps=  408 RMS= 0.99174E-03 Markov E=    -409.9638712     t=   665994.7
Qu     164331 E=     -409.9638781642 steps=  410 RMS= 0.78409E-03 Markov E=    -409.9638712     t=   665995.9
Qu     164332 E=     -409.9638642028 steps=  279 RMS= 0.97581E-03 Markov E=    -409.9638782     t=   665996.7
Qu     164333 E=     -401.9724769061 steps=  413 RMS= 0.94807E-03 Markov E=    -409.9638642     t=   665998.0
Qu     164334 E=     -405.8364175223 steps=  429 RMS= 0.82125E-03 Markov E=    -409.9638642     t=   665999.3
Qu     164335 E=     -409.9638586631 steps=  278 RMS= 0.79708E-03 Markov E=    -409.9638642     t=   666000.1
Qu     164336 E=     -409.9638440233 steps=  306 RMS= 0.97748E-03 Markov E=    -409.9638587     t=   666000.9
Qu     164337 E=     -409.9638434241 steps=  344 RMS= 0.90626E-03 Markov E=    -409.9638440     t=   666001.9
Qu     164338 E=     -409.9638595191 steps=  361 RMS= 0.90322E-03 Markov E=    -409.9638434     t=   666002.9
Qu     164339 E=     -401.1483331675 steps=  566 RMS= 0.88644E-03 Markov E=    -409.9638595     t=   666005.1
Qu     164340 E=     -401.9724522728 steps=  602 RMS= 0.69281E-03 Markov E=    -409.9638595     t=   666007.4
Qu     164341 E=   164141.9116523909 steps= 4501 RMS= 0.47615E-03 Markov E=    -409.9638595     t=   666032.1
Qu     164342 E=     -401.9724024719 steps=  465 RMS= 0.92760E-03 Markov E=    -409.9638595     t=   666033.7
Qu     164343 E=     -409.9638536600 steps=  329 RMS= 0.97316E-03 Markov E=    -409.9638595     t=   666034.6
Qu     164344 E=     -409.9638813552 steps=  472 RMS= 0.60777E-03 Markov E=    -409.9638537     t=   666036.2
Qu     164345 E=     -403.5526442823 steps=  441 RMS= 0.85543E-03 Markov E=    -409.9638814     t=   666037.7
Qu     164346 E=     -389.7096075876 steps=  509 RMS= 0.97041E-03 Markov E=    -409.9638814     t=   666039.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164347  did not converge
Qu     164347 E=   557934.3109783750 steps= 7956 RMS= 0.11765E-01 Markov E=    -409.9638814     t=   666083.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164348  did not converge
Qu     164348 E=   557890.5447931173 steps= 6264 RMS= 0.10049E-01 Markov E=    -409.9638814     t=   666119.8
Qu     164349 E=     -399.2563611804 steps=  542 RMS= 0.95076E-03 Markov E=    -409.9638814     t=   666121.8
Qu     164350 E=     -388.3526708555 steps=  786 RMS= 0.93308E-03 Markov E=    -409.9638814     t=   666125.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     164351 E=     -401.9803064366 steps=  830 RMS= 0.99687E-03 Markov E=    -409.9638814     t=   666128.7
Qu     164352 E=     -401.1256226152 steps=  380 RMS= 0.83922E-03 Markov E=    -409.9638814     t=   666129.9
Qu     164353 E=     -409.9638575494 steps=  358 RMS= 0.85445E-03 Markov E=    -409.9638814     t=   666130.9
Qu     164354 E=     -399.2717465500 steps=  466 RMS= 0.91274E-03 Markov E=    -409.9638575     t=   666132.5
Qu     164355 E=     -393.0753606323 steps=  781 RMS= 0.95510E-03 Markov E=    -409.9638575     t=   666135.8
Qu     164356 E=     -405.1976082324 steps=  381 RMS= 0.95482E-03 Markov E=    -409.9638575     t=   666137.0
Qu     164357 E=     -391.5497580813 steps=  570 RMS= 0.84885E-03 Markov E=    -409.9638575     t=   666139.1
Qu     164358 E=     -401.9724729224 steps=  453 RMS= 0.97566E-03 Markov E=    -409.9638575     t=   666140.5
Qu     164359 E=     -401.3991841951 steps=  778 RMS= 0.82722E-03 Markov E=    -409.9638575     t=   666143.7
Qu     164360 E=     -409.9638433882 steps=  333 RMS= 0.97494E-03 Markov E=    -409.9638575     t=   666144.7
Qu     164361 E=     -404.5542717062 steps=  349 RMS= 0.94444E-03 Markov E=    -409.9638434     t=   666145.6
Qu     164362 E=     -390.7261920764 steps=  423 RMS= 0.93982E-03 Markov E=    -409.9638434     t=   666146.9
Qu     164363 E=     -409.9638219440 steps=  377 RMS= 0.90191E-03 Markov E=    -409.9638434     t=   666148.1
Qu     164364 E=     -401.9492773327 steps=  627 RMS= 0.97137E-03 Markov E=    -409.9638219     t=   666150.5
Qu     164365 E=     -405.4707039877 steps=  457 RMS= 0.95494E-03 Markov E=    -409.9638219     t=   666152.0
Qu     164366 E=     -401.9726101430 steps=  656 RMS= 0.90753E-03 Markov E=    -409.9638219     t=   666154.6
Qu     164367 E=     -387.3357297387 steps=  745 RMS= 0.63171E-03 Markov E=    -409.9638219     t=   666157.7
Qu     164368 E=     -401.9728883792 steps=  511 RMS= 0.86774E-03 Markov E=    -409.9638219     t=   666159.5
Qu     164369 E=     -409.9638620159 steps=  253 RMS= 0.85526E-03 Markov E=    -409.9638219     t=   666160.1
Qu     164370 E=     -401.1256259622 steps=  566 RMS= 0.97945E-03 Markov E=    -409.9638620     t=   666162.2
Qu     164371 E=     -402.9310394087 steps=  373 RMS= 0.99620E-03 Markov E=    -409.9638620     t=   666163.3
Qu     164372 E=     -399.2716458349 steps=  384 RMS= 0.98595E-03 Markov E=    -409.9638620     t=   666164.4
Qu     164373 E=     -401.7950523476 steps=  720 RMS= 0.88348E-03 Markov E=    -409.9638620     t=   666167.3
Qu     164374 E=     -401.9724956428 steps=  541 RMS= 0.80481E-03 Markov E=    -409.9638620     t=   666169.3
Qu     164375 E=     -401.9724884686 steps=  492 RMS= 0.93579E-03 Markov E=    -409.9638620     t=   666171.0
Qu     164376 E=     -401.1256243934 steps=  667 RMS= 0.93263E-03 Markov E=    -409.9638620     t=   666173.7
Qu     164377 E=     -405.8363938033 steps=  453 RMS= 0.99881E-03 Markov E=    -409.9638620     t=   666175.1
Qu     164378 E=     -409.9638511824 steps=  315 RMS= 0.94921E-03 Markov E=    -409.9638620     t=   666176.0
Qu     164379 E=     -401.9724893665 steps=  495 RMS= 0.81555E-03 Markov E=    -409.9638512     t=   666177.7
Qu     164380 E=     -380.5462137004 steps=  696 RMS= 0.87566E-03 Markov E=    -409.9638512     t=   666180.5
Qu     164381 E=     -409.9638658191 steps=  356 RMS= 0.90620E-03 Markov E=    -409.9638512     t=   666181.6
Qu     164382 E=     -401.9748017515 steps=  737 RMS= 0.70264E-03 Markov E=    -409.9638658     t=   666184.6
Qu     164383 E=     -407.6597033749 steps=  455 RMS= 0.90579E-03 Markov E=    -409.9638658     t=   666186.0
Qu     164384 E=     -405.8364192130 steps=  428 RMS= 0.81183E-03 Markov E=    -409.9638658     t=   666187.4
Qu     164385 E=     -405.8575016846 steps=  625 RMS= 0.85184E-03 Markov E=    -409.9638658     t=   666189.9
Qu     164386 E=     -397.3192301203 steps=  447 RMS= 0.98179E-03 Markov E=    -409.9638658     t=   666191.3
Qu     164387 E=     -393.6566708426 steps=  690 RMS= 0.96091E-03 Markov E=    -409.9638658     t=   666194.1
Qu     164388 E=     -401.9724903232 steps=  506 RMS= 0.95649E-03 Markov E=    -409.9638658     t=   666195.8
Qu     164389 E=     -401.9724453156 steps=  501 RMS= 0.98711E-03 Markov E=    -409.9638658     t=   666197.5
Qu     164390 E=     -401.1256153090 steps=  585 RMS= 0.78900E-03 Markov E=    -409.9638658     t=   666199.8
Qu     164391 E=     -385.9314453640 steps=  949 RMS= 0.80448E-03 Markov E=    -409.9638658     t=   666204.0
Qu     164392 E=     -409.9638561998 steps=  385 RMS= 0.89825E-03 Markov E=    -409.9638658     t=   666205.2
Qu     164393 E=     -388.5437845936 steps=  736 RMS= 0.82901E-03 Markov E=    -409.9638562     t=   666208.3
Qu     164394 E=     -401.9724939738 steps=  504 RMS= 0.85262E-03 Markov E=    -409.9638562     t=   666210.0
Qu     164395 E=     -409.9638382701 steps=  314 RMS= 0.96337E-03 Markov E=    -409.9638562     t=   666210.9
Qu     164396 E=     -409.9638338731 steps=  284 RMS= 0.95975E-03 Markov E=    -409.9638383     t=   666211.7
Qu     164397 E=     -405.8363766596 steps=  458 RMS= 0.92226E-03 Markov E=    -409.9638339     t=   666213.2
Qu     164398 E=     -409.9638817597 steps=  406 RMS= 0.50158E-03 Markov E=    -409.9638339     t=   666214.5
Qu     164399 E=     -379.0536902910 steps=  794 RMS= 0.92177E-03 Markov E=    -409.9638818     t=   666217.8
Qu     164400 E=     -409.9638591288 steps=  453 RMS= 0.84539E-03 Markov E=    -409.9638818     t=   666219.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     164401 E=     -409.9638732634 steps=  372 RMS= 0.91056E-03 Markov E=    -409.9638591     t=   666220.5
Qu     164402 E=     -396.1933509412 steps=  479 RMS= 0.99451E-03 Markov E=    -409.9638733     t=   666222.1
Qu     164403 E=     -409.9638413162 steps=  451 RMS= 0.95289E-03 Markov E=    -409.9638733     t=   666223.6
Qu     164404 E=     -407.6597066808 steps=  714 RMS= 0.71047E-03 Markov E=    -409.9638413     t=   666226.6
Qu     164405 E=     -405.8363990497 steps=  391 RMS= 0.96564E-03 Markov E=    -409.9638413     t=   666227.8
Qu     164406 E=     -399.1670537181 steps=  691 RMS= 0.93422E-03 Markov E=    -409.9638413     t=   666230.6
Qu     164407 E=     -401.0600050828 steps=  492 RMS= 0.89659E-03 Markov E=    -409.9638413     t=   666232.3
Qu     164408 E=     -409.9638543615 steps=  339 RMS= 0.80244E-03 Markov E=    -409.9638413     t=   666233.3
Qu     164409 E=     -401.9995273707 steps=  517 RMS= 0.88048E-03 Markov E=    -409.9638544     t=   666235.1
Qu     164410 E=     -399.2717365916 steps=  416 RMS= 0.98915E-03 Markov E=    -409.9638544     t=   666236.4
Qu     164411 E=     -386.5535671012 steps=  763 RMS= 0.98717E-03 Markov E=    -409.9638544     t=   666239.5
Qu     164412 E=     3308.0414034699 steps=  633 RMS= 0.71682E-03 Markov E=    -409.9638544     t=   666242.0
Qu     164413 E=     -407.6597221041 steps=  418 RMS= 0.83831E-03 Markov E=    -409.9638544     t=   666243.3
WARNING - Quench  164414  did not converge
Qu     164414 E=   971907.0812040260 steps=10000 RMS= 0.44901E-01 Markov E=    -409.9638544     t=   666298.7
Qu     164415 E=     -378.6553431525 steps=  817 RMS= 0.98919E-03 Markov E=    -409.9638544     t=   666302.2
WARNING - Quench  164416  did not converge
Qu     164416 E=   417150.5984458990 steps=10000 RMS= 0.11488     Markov E=    -409.9638544     t=   666358.7
Qu     164417 E=     -398.8440978767 steps=  543 RMS= 0.99998E-03 Markov E=    -409.9638544     t=   666360.7
Qu     164418 E=     -401.9721856591 steps=  604 RMS= 0.98636E-03 Markov E=    -409.9638544     t=   666363.0
Qu     164419 E=     -405.8364231853 steps=  505 RMS= 0.87263E-03 Markov E=    -409.9638544     t=   666364.8
Qu     164420 E=     -409.9638521564 steps=  357 RMS= 0.84408E-03 Markov E=    -409.9638544     t=   666365.9
Qu     164421 E=     -401.9729049361 steps=  612 RMS= 0.83333E-03 Markov E=    -409.9638522     t=   666368.3
Qu     164422 E=     -409.9638138945 steps=  316 RMS= 0.88544E-03 Markov E=    -409.9638522     t=   666369.1
Qu     164423 E=     -409.9638502371 steps=  326 RMS= 0.97246E-03 Markov E=    -409.9638139     t=   666370.0
Qu     164424 E=     -409.9638760735 steps=  395 RMS= 0.95557E-03 Markov E=    -409.9638502     t=   666371.3
Qu     164425 E=     -401.9724582380 steps=  495 RMS= 0.96202E-03 Markov E=    -409.9638761     t=   666373.0
Qu     164426 E=     -405.3570826140 steps=  370 RMS= 0.89569E-03 Markov E=    -409.9638761     t=   666374.1
Qu     164427 E=     -401.9724689799 steps=  506 RMS= 0.98878E-03 Markov E=    -409.9638761     t=   666375.8
Qu     164428 E=     -409.9638646748 steps=  368 RMS= 0.95885E-03 Markov E=    -409.9638761     t=   666376.9
Qu     164429 E=     -409.9638647089 steps=  398 RMS= 0.90357E-03 Markov E=    -409.9638647     t=   666378.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164430  did not converge
Qu     164430 E=   407369.7853457691 steps= 7167 RMS= 0.41615E-02 Markov E=    -409.9638647     t=   666419.3
Qu     164431 E=     -409.0947315050 steps=  546 RMS= 0.95890E-03 Markov E=    -409.9638647     t=   666421.4
Qu     164432 E=     -393.4323793454 steps=  675 RMS= 0.99577E-03 Markov E=    -409.0947315     t=   666424.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164433  did not converge
Qu     164433 E=  1027845.4632370770 steps= 7053 RMS= 0.44143E-01 Markov E=    -409.0947315     t=   666464.7
Qu     164434 E=     -401.8854188965 steps=  507 RMS= 0.82158E-03 Markov E=    -409.0947315     t=   666466.5
Qu     164435 E=     -405.9069198391 steps=  463 RMS= 0.98019E-03 Markov E=    -409.0947315     t=   666468.0
Qu     164436 E=     -401.9724228261 steps=  725 RMS= 0.94704E-03 Markov E=    -409.0947315     t=   666471.0
Qu     164437 E=     -409.0947412563 steps=  473 RMS= 0.88196E-03 Markov E=    -409.0947315     t=   666472.6
Qu     164438 E=     -409.0947501655 steps=  439 RMS= 0.82573E-03 Markov E=    -409.0947413     t=   666474.1
Qu     164439 E=     -407.6388737311 steps=  454 RMS= 0.85699E-03 Markov E=    -409.0947502     t=   666475.6
Qu     164440 E=     -399.3682254761 steps=  411 RMS= 0.73792E-03 Markov E=    -409.0947502     t=   666476.9
Qu     164441 E=     -401.8853716792 steps=  613 RMS= 0.71235E-03 Markov E=    -409.0947502     t=   666479.3
Qu     164442 E=     -409.0947440580 steps=  397 RMS= 0.82619E-03 Markov E=    -409.0947502     t=   666480.5
Qu     164443 E=     -409.0947126616 steps=  425 RMS= 0.91096E-03 Markov E=    -409.0947441     t=   666481.9
Qu     164444 E=     -409.0947520337 steps=  426 RMS= 0.96691E-03 Markov E=    -409.0947127     t=   666483.3
Qu     164445 E=     -405.8830260358 steps=  466 RMS= 0.56502E-03 Markov E=    -409.0947520     t=   666484.9
Qu     164446 E=     -409.0947245236 steps=  394 RMS= 0.87415E-03 Markov E=    -409.0947520     t=   666486.1
Qu     164447 E=     -395.8745252523 steps=  760 RMS= 0.92889E-03 Markov E=    -409.0947245     t=   666489.4
Qu     164448 E=     -401.0599596739 steps=  393 RMS= 0.99436E-03 Markov E=    -409.0947245     t=   666490.6
Qu     164449 E=     -409.0947224572 steps=  374 RMS= 0.94712E-03 Markov E=    -409.0947245     t=   666491.7
Qu     164450 E=     -409.0947347475 steps=  543 RMS= 0.96820E-03 Markov E=    -409.0947225     t=   666493.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     164451 E=     -405.8364118655 steps=  466 RMS= 0.86579E-03 Markov E=    -409.0947347     t=   666495.3
Qu     164452 E=     -405.8364070622 steps=  568 RMS= 0.79733E-03 Markov E=    -409.0947347     t=   666497.5
Qu     164453 E=     -399.5143082914 steps=  398 RMS= 0.91783E-03 Markov E=    -409.0947347     t=   666498.7
Qu     164454 E=     -393.0631815703 steps=  570 RMS= 0.96122E-03 Markov E=    -409.0947347     t=   666500.9
Qu     164455 E=     -405.8363992206 steps=  591 RMS= 0.81761E-03 Markov E=    -409.0947347     t=   666503.2
Qu     164456 E=     -388.9781347068 steps=  905 RMS= 0.80150E-03 Markov E=    -409.0947347     t=   666507.1
Qu     164457 E=     -409.0947386741 steps=  424 RMS= 0.97715E-03 Markov E=    -409.0947347     t=   666508.4
Qu     164458 E=     -401.9724823452 steps=  588 RMS= 0.99987E-03 Markov E=    -409.0947387     t=   666510.7
Qu     164459 E=     -389.8589349087 steps=  679 RMS= 0.73181E-03 Markov E=    -409.0947387     t=   666513.5
Qu     164460 E=     -395.7823269340 steps=  410 RMS= 0.90846E-03 Markov E=    -409.0947387     t=   666514.8
Qu     164461 E=     -405.8830174863 steps=  486 RMS= 0.67392E-03 Markov E=    -409.0947387     t=   666516.5
Qu     164462 E=     -409.0947450260 steps=  494 RMS= 0.94971E-03 Markov E=    -409.0947387     t=   666518.2
Qu     164463 E=     -409.0947268807 steps=  365 RMS= 0.87097E-03 Markov E=    -409.0947450     t=   666519.3
Qu     164464 E=     -409.0947386826 steps=  319 RMS= 0.98808E-03 Markov E=    -409.0947269     t=   666520.2
Qu     164465 E=     -401.8872345091 steps=  571 RMS= 0.96660E-03 Markov E=    -409.0947387     t=   666522.3
Qu     164466 E=     -404.7555605274 steps=  741 RMS= 0.78436E-03 Markov E=    -409.0947387     t=   666525.4
Qu     164467 E=     -392.1583499938 steps=  742 RMS= 0.90216E-03 Markov E=    -409.0947387     t=   666528.4
Qu     164468 E=     -405.9116398324 steps=  541 RMS= 0.90744E-03 Markov E=    -409.0947387     t=   666530.4
Qu     164469 E=     -395.0342362449 steps=  516 RMS= 0.99053E-03 Markov E=    -409.0947387     t=   666532.3
Qu     164470 E=     -401.8854094432 steps=  453 RMS= 0.97596E-03 Markov E=    -409.0947387     t=   666533.8
Qu     164471 E=     -401.8845385419 steps=  594 RMS= 0.89573E-03 Markov E=    -409.0947387     t=   666536.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164472  did not converge
Qu     164472 E=   971906.3456632377 steps= 7964 RMS= 0.34510E-01 Markov E=    -409.0947387     t=   666580.6
Qu     164473 E=     -390.7120410628 steps=  801 RMS= 0.91254E-03 Markov E=    -409.0947387     t=   666584.0
Qu     164474 E=     -387.7312615180 steps=  636 RMS= 0.89542E-03 Markov E=    -409.0947387     t=   666586.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164475  did not converge
Qu     164475 E=     -391.9257041769 steps=  997 RMS= 0.15327E-01 Markov E=    -409.0947387     t=   666591.2
Qu     164476 E=     -399.8557631071 steps=  870 RMS= 0.81095E-03 Markov E=    -409.0947387     t=   666594.9
Qu     164477 E=     -389.4595834587 steps=  728 RMS= 0.97248E-03 Markov E=    -409.0947387     t=   666597.9
Qu     164478 E=     -397.2588720483 steps=  528 RMS= 0.55256E-03 Markov E=    -409.0947387     t=   666599.8
Qu     164479 E=     -409.0947025113 steps=  317 RMS= 0.98563E-03 Markov E=    -409.0947387     t=   666600.6
Qu     164480 E=     -409.0947422478 steps=  416 RMS= 0.94024E-03 Markov E=    -409.0947025     t=   666601.9
Qu     164481 E=     -409.0866923757 steps=  923 RMS= 0.94836E-03 Markov E=    -409.0947422     t=   666605.9
Qu     164482 E=     -396.5633389373 steps=  448 RMS= 0.95685E-03 Markov E=    -409.0866924     t=   666607.4
Qu     164483 E=     -396.5901307529 steps=  460 RMS= 0.80683E-03 Markov E=    -409.0866924     t=   666608.9
Qu     164484 E=     -401.9724980862 steps=  466 RMS= 0.69345E-03 Markov E=    -409.0866924     t=   666610.5
Qu     164485 E=     -405.8364020301 steps=  374 RMS= 0.91908E-03 Markov E=    -409.0866924     t=   666611.6
Qu     164486 E=     -391.8529988516 steps=  644 RMS= 0.89695E-03 Markov E=    -405.8364020     t=   666614.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164487  did not converge
Qu     164487 E=   557877.1189789776 steps= 5267 RMS= 0.92206E-02 Markov E=    -405.8364020     t=   666643.3
Qu     164488 E=     -405.8363963280 steps=  449 RMS= 0.87545E-03 Markov E=    -405.8364020     t=   666644.7
Qu     164489 E=     -408.5355803291 steps=  531 RMS= 0.88290E-03 Markov E=    -405.8363963     t=   666646.6
Qu     164490 E=     -408.5355663439 steps=  442 RMS= 0.87690E-03 Markov E=    -408.5355803     t=   666648.0
Qu     164491 E=     -400.3725534264 steps=  502 RMS= 0.88936E-03 Markov E=    -408.5355663     t=   666649.8
Qu     164492 E=     -403.0617829235 steps=  451 RMS= 0.97439E-03 Markov E=    -408.5355663     t=   666651.3
Qu     164493 E=     -408.5355542221 steps=  325 RMS= 0.84485E-03 Markov E=    -408.5355663     t=   666652.1
Qu     164494 E=     -403.0615768980 steps=  575 RMS= 0.92416E-03 Markov E=    -408.5355542     t=   666654.3
Qu     164495 E=     -400.3436672891 steps=  820 RMS= 0.81257E-03 Markov E=    -408.5355542     t=   666657.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164496  did not converge
Qu     164496 E=   606993.9689983298 steps= 7386 RMS= 0.72258E-02 Markov E=    -408.5355542     t=   666698.8
Qu     164497 E=     -389.2617917383 steps=  897 RMS= 0.93247E-03 Markov E=    -408.5355542     t=   666702.7
Qu     164498 E=     -404.8864907744 steps=  481 RMS= 0.89723E-03 Markov E=    -408.5355542     t=   666704.4
Qu     164499 E=     -393.1373188980 steps=  581 RMS= 0.97517E-03 Markov E=    -404.8864908     t=   666706.6
Qu     164500 E=     -404.8864661474 steps=  416 RMS= 0.99353E-03 Markov E=    -404.8864908     t=   666707.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     164501 E=     -400.3766518134 steps=  636 RMS= 0.84528E-03 Markov E=    -404.8864661     t=   666710.5
Qu     164502 E=     -400.3725700456 steps=  484 RMS= 0.94123E-03 Markov E=    -404.8864661     t=   666712.1
Qu     164503 E=     -404.8864080073 steps=  356 RMS= 0.97606E-03 Markov E=    -404.8864661     t=   666713.2
Qu     164504 E=     -404.8864679891 steps=  456 RMS= 0.80311E-03 Markov E=    -404.8864080     t=   666714.7
Qu     164505 E=     -404.8864577317 steps=  388 RMS= 0.82562E-03 Markov E=    -404.8864680     t=   666715.9
Qu     164506 E=     -396.3192617187 steps=  521 RMS= 0.82599E-03 Markov E=    -404.8864577     t=   666717.7
Qu     164507 E=     -396.3193141940 steps= 1076 RMS= 0.59840E-03 Markov E=    -404.8864577     t=   666722.4
Qu     164508 E=     -404.8864952147 steps=  459 RMS= 0.91047E-03 Markov E=    -404.8864577     t=   666724.0
WARNING - Quench  164509  did not converge
Qu     164509 E=   550046.2983825371 steps=10000 RMS=  2.4175     Markov E=    -404.8864952     t=   666779.5
Qu     164510 E=     -404.8864897779 steps=  379 RMS= 0.90915E-03 Markov E=    -404.8864952     t=   666780.6
Qu     164511 E=     2951.7223441445 steps=  626 RMS= 0.97523E-03 Markov E=    -404.8864898     t=   666783.1
Qu     164512 E=     -403.0617556461 steps=  335 RMS= 0.83633E-03 Markov E=    -404.8864898     t=   666784.0
Qu     164513 E=     -408.5355788933 steps=  400 RMS= 0.85374E-03 Markov E=    -404.8864898     t=   666785.3
Qu     164514 E=     -400.1351360434 steps=  457 RMS= 0.67007E-03 Markov E=    -408.5355789     t=   666786.8
Qu     164515 E=     -408.4182679314 steps=  500 RMS= 0.81734E-03 Markov E=    -408.5355789     t=   666788.6
Qu     164516 E=     -404.9527382275 steps=  510 RMS= 0.97687E-03 Markov E=    -408.4182679     t=   666790.4
Qu     164517 E=     -404.9527355425 steps=  348 RMS= 0.83158E-03 Markov E=    -404.9527382     t=   666791.4
Qu     164518 E=     -404.9527649353 steps=  436 RMS= 0.98738E-03 Markov E=    -404.9527355     t=   666792.8
Qu     164519 E=     -404.9247728134 steps=  808 RMS= 0.72049E-03 Markov E=    -404.9527649     t=   666796.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164520  did not converge
Qu     164520 E=   919926.5971925174 steps= 7135 RMS= 0.11132E-01 Markov E=    -404.9247728     t=   666836.0
Qu     164521 E=     -404.9526775844 steps=  589 RMS= 0.93035E-03 Markov E=    -404.9247728     t=   666838.2
Qu     164522 E=     -404.9527648041 steps=  431 RMS= 0.87161E-03 Markov E=    -404.9526776     t=   666839.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164523  did not converge
Qu     164523 E=   577590.3712589166 steps= 8594 RMS= 0.15734E-01 Markov E=    -404.9527648     t=   666888.1
Qu     164524 E=     -393.6620469411 steps=  845 RMS= 0.80927E-03 Markov E=    -404.9527648     t=   666891.6
Qu     164525 E=     -404.9527587000 steps=  594 RMS= 0.93557E-03 Markov E=    -404.9527648     t=   666893.9
Qu     164526 E=     -404.9527302808 steps=  637 RMS= 0.90974E-03 Markov E=    -404.9527587     t=   666896.3
Qu     164527 E=     -404.9527684188 steps=  711 RMS= 0.58504E-03 Markov E=    -404.9527303     t=   666899.2
Qu     164528 E=     -385.4383125590 steps=  400 RMS= 0.93792E-03 Markov E=    -404.9527684     t=   666900.5
Qu     164529 E=     -402.4683187456 steps=  456 RMS= 0.86910E-03 Markov E=    -404.9527684     t=   666902.0
Qu     164530 E=     -404.9527512341 steps=  474 RMS= 0.93839E-03 Markov E=    -404.9527684     t=   666903.5
Qu     164531 E=     -402.2354196650 steps=  549 RMS= 0.74982E-03 Markov E=    -404.9527512     t=   666905.5
Qu     164532 E=     -402.2354187231 steps=  441 RMS= 0.86515E-03 Markov E=    -402.2354197     t=   666906.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164533  did not converge
Qu     164533 E=   557942.1229811154 steps= 8028 RMS= 0.86082E-02 Markov E=    -402.2354187     t=   666950.5
Qu     164534 E=     -396.3474184012 steps=  687 RMS= 0.96391E-03 Markov E=    -402.2354187     t=   666953.1
Qu     164535 E=     -404.9527758734 steps=  517 RMS= 0.95933E-03 Markov E=    -402.2354187     t=   666955.0
Qu     164536 E=     -408.4182753669 steps=  497 RMS= 0.96631E-03 Markov E=    -404.9527759     t=   666956.7
Qu     164537 E=     -404.9527588161 steps=  461 RMS= 0.95094E-03 Markov E=    -408.4182754     t=   666958.2
Qu     164538 E=     -395.8184251014 steps=  725 RMS= 0.65335E-03 Markov E=    -408.4182754     t=   666961.1
Qu     164539 E=     -404.9527530253 steps=  686 RMS= 0.82223E-03 Markov E=    -408.4182754     t=   666963.8
Qu     164540 E=     -404.9698899935 steps=  584 RMS= 0.93858E-03 Markov E=    -408.4182754     t=   666966.0
Qu     164541 E=     -402.2354052282 steps=  397 RMS= 0.95299E-03 Markov E=    -408.4182754     t=   666967.2
Qu     164542 E=     -408.4182672035 steps=  379 RMS= 0.79410E-03 Markov E=    -408.4182754     t=   666968.3
Qu     164543 E=     -395.7997825432 steps=  423 RMS= 0.92165E-03 Markov E=    -408.4182672     t=   666969.6
Qu     164544 E=     -401.3097114433 steps=  363 RMS= 0.99761E-03 Markov E=    -408.4182672     t=   666970.7
Qu     164545 E=     -404.9527635676 steps=  578 RMS= 0.87088E-03 Markov E=    -408.4182672     t=   666972.8
Qu     164546 E=     -404.9551017442 steps=  781 RMS= 0.67865E-03 Markov E=    -408.4182672     t=   666976.0
Qu     164547 E=     -401.2926308261 steps=  388 RMS= 0.79981E-03 Markov E=    -408.4182672     t=   666977.2
Qu     164548 E=     -401.2926454419 steps=  332 RMS= 0.70781E-03 Markov E=    -408.4182672     t=   666978.1
Qu     164549 E=     -407.4282826509 steps=  431 RMS= 0.95388E-03 Markov E=    -408.4182672     t=   666979.5
Qu     164550 E=     -396.5671749861 steps=  739 RMS= 0.70180E-03 Markov E=    -408.4182672     t=   666982.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     164551 E=     -398.1734566864 steps=  593 RMS= 0.90264E-03 Markov E=    -408.4182672     t=   666984.6
Qu     164552 E=     -404.9527363068 steps=  374 RMS= 0.95425E-03 Markov E=    -408.4182672     t=   666985.7
Qu     164553 E=     -408.4182429365 steps=  360 RMS= 0.83723E-03 Markov E=    -408.4182672     t=   666986.7
Qu     164554 E=     -404.9527231776 steps=  413 RMS= 0.85440E-03 Markov E=    -408.4182429     t=   666988.0
Qu     164555 E=     -408.4182689127 steps=  312 RMS= 0.93091E-03 Markov E=    -408.4182429     t=   666988.8
Qu     164556 E=     -398.2507902450 steps=  916 RMS= 0.85441E-03 Markov E=    -408.4182689     t=   666992.8
Qu     164557 E=     -398.1878222245 steps=  612 RMS= 0.98659E-03 Markov E=    -408.4182689     t=   666995.1
Qu     164558 E=     -389.3756178513 steps=  600 RMS= 0.73674E-03 Markov E=    -408.4182689     t=   666997.4
Qu     164559 E=     -402.2590275516 steps=  472 RMS= 0.84660E-03 Markov E=    -408.4182689     t=   666998.9
Qu     164560 E=     -383.1665932718 steps=  687 RMS= 0.73498E-03 Markov E=    -408.4182689     t=   667001.7
Qu     164561 E=     -399.7053289868 steps=  469 RMS= 0.94259E-03 Markov E=    -408.4182689     t=   667003.2
Qu     164562 E=     -408.4182716166 steps=  426 RMS= 0.89128E-03 Markov E=    -408.4182689     t=   667004.5
Qu     164563 E=     -408.4182627919 steps=  344 RMS= 0.95632E-03 Markov E=    -408.4182716     t=   667005.5
Qu     164564 E=     -401.3097297579 steps=  547 RMS= 0.91484E-03 Markov E=    -408.4182628     t=   667007.4
Qu     164565 E=     -403.4643108302 steps=  788 RMS= 0.63321E-03 Markov E=    -408.4182628     t=   667010.6
Qu     164566 E=     -398.0547316232 steps=  604 RMS= 0.89015E-03 Markov E=    -408.4182628     t=   667012.8
Qu     164567 E=     3282.2724279411 steps=  679 RMS= 0.97848E-03 Markov E=    -408.4182628     t=   667015.5
Qu     164568 E=     -404.9527761639 steps=  637 RMS= 0.86115E-03 Markov E=    -408.4182628     t=   667017.9
Qu     164569 E=     -404.9549827404 steps=  600 RMS= 0.78075E-03 Markov E=    -408.4182628     t=   667020.1
Qu     164570 E=     -404.9527779237 steps=  497 RMS= 0.86328E-03 Markov E=    -408.4182628     t=   667021.8
Qu     164571 E=     -402.2354242314 steps=  431 RMS= 0.97399E-03 Markov E=    -408.4182628     t=   667023.2
Qu     164572 E=     -404.9556101996 steps=  661 RMS= 0.99926E-03 Markov E=    -408.4182628     t=   667025.7
Qu     164573 E=     -401.3097368798 steps=  390 RMS= 0.89714E-03 Markov E=    -408.4182628     t=   667026.9
Qu     164574 E=     -408.4182679203 steps=  386 RMS= 0.69853E-03 Markov E=    -408.4182628     t=   667028.0
Qu     164575 E=     -404.9527092299 steps=  873 RMS= 0.92040E-03 Markov E=    -408.4182679     t=   667031.7
Qu     164576 E=     -408.4182766970 steps=  363 RMS= 0.97678E-03 Markov E=    -408.4182679     t=   667032.8
WARNING - Quench  164577  did not converge
Qu     164577 E=  1644851.9339385270 steps=10000 RMS=  2.2327     Markov E=    -408.4182767     t=   667087.4
Qu     164578 E=     -401.3097434328 steps=  367 RMS= 0.85930E-03 Markov E=    -408.4182767     t=   667088.5
Qu     164579 E=     -404.3163582367 steps=  458 RMS= 0.96761E-03 Markov E=    -408.4182767     t=   667090.0
Qu     164580 E=     -403.2325359214 steps=  364 RMS= 0.99728E-03 Markov E=    -404.3163582     t=   667091.0
Qu     164581 E=     -406.7815994508 steps=  416 RMS= 0.77004E-03 Markov E=    -404.3163582     t=   667092.3
Qu     164582 E=     -393.6328687437 steps=  500 RMS= 0.87459E-03 Markov E=    -406.7815995     t=   667094.0
Qu     164583 E=     -405.4032166068 steps=  418 RMS= 0.89715E-03 Markov E=    -406.7815995     t=   667095.3
Qu     164584 E=     -384.6163761537 steps=  457 RMS= 0.87137E-03 Markov E=    -405.4032166     t=   667096.8
Qu     164585 E=     -405.4032164728 steps=  456 RMS= 0.96940E-03 Markov E=    -405.4032166     t=   667098.3
Qu     164586 E=     -402.6080637551 steps=  416 RMS= 0.97950E-03 Markov E=    -405.4032165     t=   667099.6
Qu     164587 E=     -405.0805689869 steps=  641 RMS= 0.65091E-03 Markov E=    -405.4032165     t=   667102.0
Qu     164588 E=     -402.9269592002 steps=  416 RMS= 0.86430E-03 Markov E=    -405.0805690     t=   667103.3
Qu     164589 E=     -399.8107558529 steps=  740 RMS= 0.72422E-03 Markov E=    -402.9269592     t=   667106.3
Qu     164590 E=     -405.1082053108 steps=  740 RMS= 0.74757E-03 Markov E=    -402.9269592     t=   667109.4
Qu     164591 E=     -399.3693767988 steps=  357 RMS= 0.97459E-03 Markov E=    -405.1082053     t=   667110.4
Qu     164592 E=     -404.4946153271 steps=  723 RMS= 0.94990E-03 Markov E=    -405.1082053     t=   667113.2
Qu     164593 E=     -402.9269121910 steps=  404 RMS= 0.97336E-03 Markov E=    -404.4946153     t=   667114.5
Qu     164594 E=     -407.1049471853 steps=  340 RMS= 0.96781E-03 Markov E=    -404.4946153     t=   667115.4
Qu     164595 E=     -407.1049669333 steps=  465 RMS= 0.81148E-03 Markov E=    -407.1049472     t=   667116.9
Qu     164596 E=     -405.0805066730 steps=  895 RMS= 0.73359E-03 Markov E=    -407.1049669     t=   667120.8
Qu     164597 E=     -407.5972461775 steps=  392 RMS= 0.84575E-03 Markov E=    -407.1049669     t=   667121.9
Qu     164598 E=     -403.9626116153 steps=  528 RMS= 0.82713E-03 Markov E=    -407.5972462     t=   667123.8
Qu     164599 E=     -407.5972598431 steps=  559 RMS= 0.90274E-03 Markov E=    -407.5972462     t=   667125.8
Qu     164600 E=     -389.3154081922 steps=  771 RMS= 0.93551E-03 Markov E=    -407.5972598     t=   667129.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     164601 E=     -386.1304151673 steps=  653 RMS= 0.76271E-03 Markov E=    -407.5972598     t=   667131.6
Qu     164602 E=     -407.5972427034 steps=  297 RMS= 0.95823E-03 Markov E=    -407.5972598     t=   667132.4
Qu     164603 E=     -396.6848808059 steps=  507 RMS= 0.96793E-03 Markov E=    -407.5972427     t=   667134.2
Qu     164604 E=     -402.6080919424 steps=  401 RMS= 0.60822E-03 Markov E=    -407.5972427     t=   667135.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164605  did not converge
Qu     164605 E=     -388.5432323244 steps=  997 RMS= 0.34601E-01 Markov E=    -407.5972427     t=   667139.9
Qu     164606 E=     -406.7816102047 steps=  371 RMS= 0.73813E-03 Markov E=    -407.5972427     t=   667141.0
Qu     164607 E=     -399.9536015403 steps=  438 RMS= 0.91030E-03 Markov E=    -406.7816102     t=   667142.4
Qu     164608 E=     -399.5437223475 steps=  543 RMS= 0.85703E-03 Markov E=    -406.7816102     t=   667144.3
Qu     164609 E=     -406.7815967964 steps=  320 RMS= 0.76427E-03 Markov E=    -406.7816102     t=   667145.2
Qu     164610 E=     -389.1114836085 steps=  934 RMS= 0.59789E-03 Markov E=    -406.7815968     t=   667149.1
Qu     164611 E=     -387.6199800822 steps=  901 RMS= 0.97960E-03 Markov E=    -406.7815968     t=   667152.8
Qu     164612 E=     -405.2407592774 steps=  345 RMS= 0.94263E-03 Markov E=    -406.7815968     t=   667153.7
Qu     164613 E=     -406.7266384187 steps=  662 RMS= 0.97950E-03 Markov E=    -405.2407593     t=   667156.3
Qu     164614 E=     -405.4032308437 steps=  482 RMS= 0.94322E-03 Markov E=    -406.7266384     t=   667157.9
Qu     164615 E=     -394.6939968904 steps=  597 RMS= 0.69989E-03 Markov E=    -406.7266384     t=   667160.2
Qu     164616 E=     -400.0840361583 steps=  348 RMS= 0.76832E-03 Markov E=    -406.7266384     t=   667161.1
Qu     164617 E=     -400.0840202812 steps=  427 RMS= 0.79581E-03 Markov E=    -406.7266384     t=   667162.5
Qu     164618 E=     -401.6494293957 steps=  494 RMS= 0.89560E-03 Markov E=    -406.7266384     t=   667164.2
Qu     164619 E=     -381.7476328198 steps=  983 RMS= 0.80758E-03 Markov E=    -406.7266384     t=   667168.4
Qu     164620 E=     -406.7816047242 steps=  341 RMS= 0.90574E-03 Markov E=    -406.7266384     t=   667169.4
Qu     164621 E=     -402.8313040926 steps=  393 RMS= 0.95957E-03 Markov E=    -406.7816047     t=   667170.6
Qu     164622 E=     -406.7816067578 steps=  478 RMS= 0.91356E-03 Markov E=    -406.7816047     t=   667172.2
Qu     164623 E=     -405.2407720864 steps=  425 RMS= 0.91050E-03 Markov E=    -406.7816068     t=   667173.6
Qu     164624 E=     -384.2954827382 steps=  621 RMS= 0.88322E-03 Markov E=    -405.2407721     t=   667175.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164625  did not converge
Qu     164625 E=     -397.9285001824 steps=  995 RMS= 0.34642E-01 Markov E=    -405.2407721     t=   667180.5
Qu     164626 E=     -388.9785583891 steps=  433 RMS= 0.69523E-03 Markov E=    -405.2407721     t=   667181.9
Qu     164627 E=     -385.9183517668 steps=  704 RMS= 0.77854E-03 Markov E=    -405.2407721     t=   667184.6
Qu     164628 E=     -330.6853685746 steps=  776 RMS= 0.83357E-03 Markov E=    -405.2407721     t=   667187.8
Qu     164629 E=     -405.2407461223 steps=  303 RMS= 0.81220E-03 Markov E=    -405.2407721     t=   667188.6
Qu     164630 E=     -402.4614488881 steps=  434 RMS= 0.98963E-03 Markov E=    -405.2407461     t=   667190.0
Qu     164631 E=     -402.4614371196 steps=  467 RMS= 0.98696E-03 Markov E=    -405.2407461     t=   667191.5
Qu     164632 E=     -402.4782157089 steps=  504 RMS= 0.84331E-03 Markov E=    -405.2407461     t=   667193.3
Qu     164633 E=     -402.4422143558 steps=  475 RMS= 0.96744E-03 Markov E=    -405.2407461     t=   667194.9
Qu     164634 E=     -389.5974668110 steps=  781 RMS= 0.87611E-03 Markov E=    -405.2407461     t=   667198.1
Qu     164635 E=     -392.4886930597 steps=  494 RMS= 0.97016E-03 Markov E=    -405.2407461     t=   667199.8
Qu     164636 E=     -405.2407621741 steps=  437 RMS= 0.93791E-03 Markov E=    -405.2407461     t=   667201.2
Qu     164637 E=     3344.3192077453 steps=  853 RMS= 0.72341E-03 Markov E=    -405.2407622     t=   667204.7
Qu     164638 E=     -378.0878991404 steps=  517 RMS= 0.98254E-03 Markov E=    -405.2407622     t=   667206.5
Qu     164639 E=     -405.4048843081 steps=  620 RMS= 0.92999E-03 Markov E=    -405.2407622     t=   667208.9
Qu     164640 E=     -404.5443998790 steps=  513 RMS= 0.73549E-03 Markov E=    -405.4048843     t=   667210.7
Qu     164641 E=     -391.7584429637 steps=  590 RMS= 0.95002E-03 Markov E=    -404.5443999     t=   667212.9
Qu     164642 E=     -388.3483398084 steps=  860 RMS= 0.88251E-03 Markov E=    -404.5443999     t=   667216.7
Qu     164643 E=     -386.9614984182 steps=  739 RMS= 0.84310E-03 Markov E=    -404.5443999     t=   667219.6
Qu     164644 E=     -388.7177217339 steps=  715 RMS= 0.98942E-03 Markov E=    -404.5443999     t=   667222.5
Qu     164645 E=     -403.2901436766 steps=  514 RMS= 0.95790E-03 Markov E=    -404.5443999     t=   667224.3
Qu     164646 E=     -394.1816390313 steps=  708 RMS= 0.88965E-03 Markov E=    -403.2901437     t=   667227.1
Qu     164647 E=     -392.1561152335 steps=  854 RMS= 0.93894E-03 Markov E=    -403.2901437     t=   667230.6
Qu     164648 E=     -399.0412495520 steps=  679 RMS= 0.78798E-03 Markov E=    -403.2901437     t=   667233.3
Qu     164649 E=     -387.2560697608 steps=  805 RMS= 0.87079E-03 Markov E=    -403.2901437     t=   667236.5
Qu     164650 E=     -402.4422368517 steps=  503 RMS= 0.97480E-03 Markov E=    -403.2901437     t=   667238.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     164651 E=     -386.9110226981 steps=  843 RMS= 0.97648E-03 Markov E=    -403.2901437     t=   667241.7
Qu     164652 E=     -410.6497026888 steps=  405 RMS= 0.90778E-03 Markov E=    -403.2901437     t=   667242.9
Qu     164653 E=     -392.6132063387 steps=  809 RMS= 0.80092E-03 Markov E=    -410.6497027     t=   667246.3
WARNING - Quench  164654  did not converge
Qu     164654 E=  1734957.9901507810 steps=10000 RMS=  3.5834     Markov E=    -410.6497027     t=   667301.4
Qu     164655 E=     -396.1435043494 steps=  791 RMS= 0.96237E-03 Markov E=    -410.6497027     t=   667304.7
Qu     164656 E=     -383.0861409518 steps=  777 RMS= 0.79429E-03 Markov E=    -410.6497027     t=   667307.9
Qu     164657 E=     -395.3906535347 steps= 1060 RMS= 0.94633E-03 Markov E=    -410.6497027     t=   667312.6
Qu     164658 E=     -397.1670584228 steps=  464 RMS= 0.99974E-03 Markov E=    -410.6497027     t=   667314.2
Qu     164659 E=     -403.2297292505 steps=  642 RMS= 0.99402E-03 Markov E=    -410.6497027     t=   667316.7
Qu     164660 E=     -387.2384007773 steps=  827 RMS= 0.83570E-03 Markov E=    -410.6497027     t=   667320.2
Qu     164661 E=     -387.7356601944 steps=  703 RMS= 0.73995E-03 Markov E=    -410.6497027     t=   667323.0
Qu     164662 E=     -397.5182605567 steps=  942 RMS= 0.74978E-03 Markov E=    -410.6497027     t=   667327.1
Qu     164663 E=     -408.8602424947 steps=  448 RMS= 0.96146E-03 Markov E=    -410.6497027     t=   667328.6
Qu     164664 E=     -400.8403973958 steps=  872 RMS= 0.66794E-03 Markov E=    -408.8602425     t=   667332.2
Qu     164665 E=     -400.4464171956 steps=  450 RMS= 0.97988E-03 Markov E=    -408.8602425     t=   667333.7
Qu     164666 E=     -394.1897948234 steps=  673 RMS= 0.78027E-03 Markov E=    -408.8602425     t=   667336.3
Qu     164667 E=     -400.4464289181 steps=  359 RMS= 0.89633E-03 Markov E=    -408.8602425     t=   667337.4
Qu     164668 E=     -391.4436225161 steps=  696 RMS= 0.83003E-03 Markov E=    -408.8602425     t=   667340.1
Qu     164669 E=     -400.7206826694 steps=  721 RMS= 0.78403E-03 Markov E=    -408.8602425     t=   667342.9
Qu     164670 E=     -406.3485219429 steps=  518 RMS= 0.98094E-03 Markov E=    -408.8602425     t=   667344.7
Qu     164671 E=     3315.6241619891 steps=  827 RMS= 0.70432E-03 Markov E=    -408.8602425     t=   667348.2
Qu     164672 E=     -401.6641579497 steps=  860 RMS= 0.72977E-03 Markov E=    -408.8602425     t=   667351.9
Qu     164673 E=     -389.4204324027 steps=  766 RMS= 0.76197E-03 Markov E=    -408.8602425     t=   667355.0
Qu     164674 E=     -398.2296493822 steps=  482 RMS= 0.98972E-03 Markov E=    -408.8602425     t=   667356.7
Qu     164675 E=     -400.8332226141 steps=  793 RMS= 0.90527E-03 Markov E=    -408.8602425     t=   667359.9
Qu     164676 E=     -395.2067509180 steps=  448 RMS= 0.80423E-03 Markov E=    -408.8602425     t=   667361.3
Qu     164677 E=     -408.8602317733 steps=  299 RMS= 0.89810E-03 Markov E=    -408.8602425     t=   667362.1
Qu     164678 E=     -396.7549504540 steps=  677 RMS= 0.94296E-03 Markov E=    -408.8602318     t=   667364.8
Qu     164679 E=     -408.8602418891 steps=  350 RMS= 0.90252E-03 Markov E=    -408.8602318     t=   667365.8
Qu     164680 E=     -400.8327315904 steps=  767 RMS= 0.80163E-03 Markov E=    -408.8602419     t=   667368.9
Qu     164681 E=     -406.2950786049 steps=  350 RMS= 0.74287E-03 Markov E=    -408.8602419     t=   667369.9
Qu     164682 E=     -396.2645097103 steps=  614 RMS= 0.90393E-03 Markov E=    -408.8602419     t=   667372.2
Qu     164683 E=     -408.8601976143 steps=  358 RMS= 0.95805E-03 Markov E=    -408.8602419     t=   667373.3
WARNING - Quench  164684  did not converge
Qu     164684 E=   942170.6962788864 steps=10000 RMS= 0.76556     Markov E=    -408.8601976     t=   667427.9
Qu     164685 E=     -399.3575628111 steps=  485 RMS= 0.84938E-03 Markov E=    -408.8601976     t=   667429.5
Qu     164686 E=     -400.8328036686 steps=  432 RMS= 0.96885E-03 Markov E=    -408.8601976     t=   667430.9
Qu     164687 E=     -390.5208134606 steps=  517 RMS= 0.94614E-03 Markov E=    -408.8601976     t=   667432.7
Qu     164688 E=     -408.8602222626 steps=  412 RMS= 0.98481E-03 Markov E=    -408.8601976     t=   667433.9
Qu     164689 E=     -400.4463231741 steps=  306 RMS= 0.93996E-03 Markov E=    -408.8602223     t=   667434.8
Qu     164690 E=     -400.7869846888 steps=  615 RMS= 0.80691E-03 Markov E=    -408.8602223     t=   667437.0
Qu     164691 E=     -394.9030401001 steps=  489 RMS= 0.94777E-03 Markov E=    -408.8602223     t=   667438.7
Qu     164692 E=     -403.5190419229 steps=  357 RMS= 0.95674E-03 Markov E=    -408.8602223     t=   667439.7
Qu     164693 E=     -400.8328132087 steps=  487 RMS= 0.99151E-03 Markov E=    -408.8602223     t=   667441.3
Qu     164694 E=     -408.5355811836 steps=  451 RMS= 0.88895E-03 Markov E=    -408.8602223     t=   667442.8
Qu     164695 E=     -408.5355766356 steps=  304 RMS= 0.95602E-03 Markov E=    -408.5355812     t=   667443.6
Qu     164696 E=     -400.1351297992 steps=  373 RMS= 0.91763E-03 Markov E=    -408.5355766     t=   667444.7
Qu     164697 E=     -400.3725378970 steps=  476 RMS= 0.90248E-03 Markov E=    -408.5355766     t=   667446.2
Qu     164698 E=     -400.3725763038 steps=  464 RMS= 0.88575E-03 Markov E=    -408.5355766     t=   667447.7
Qu     164699 E=     -405.5839428737 steps=  389 RMS= 0.99812E-03 Markov E=    -408.5355766     t=   667448.9
Qu     164700 E=     -405.8115561215 steps=  383 RMS= 0.72948E-03 Markov E=    -408.5355766     t=   667450.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     164701 E=     -408.5355654493 steps=  338 RMS= 0.87517E-03 Markov E=    -408.5355766     t=   667451.0
Qu     164702 E=     -404.8864855014 steps=  466 RMS= 0.82914E-03 Markov E=    -408.5355654     t=   667452.6
Qu     164703 E=     -407.9641386448 steps=  361 RMS= 0.97426E-03 Markov E=    -408.5355654     t=   667453.6
Qu     164704 E=     -390.0798450560 steps=  899 RMS= 0.98175E-03 Markov E=    -408.5355654     t=   667457.3
Qu     164705 E=     -408.5355872600 steps=  356 RMS= 0.92837E-03 Markov E=    -408.5355654     t=   667458.3
Qu     164706 E=     -408.5355886588 steps=  396 RMS= 0.80936E-03 Markov E=    -408.5355873     t=   667459.5
Qu     164707 E=     -408.5355918592 steps=  378 RMS= 0.77887E-03 Markov E=    -408.5355887     t=   667460.6
Qu     164708 E=     -404.8864812084 steps=  403 RMS= 0.97712E-03 Markov E=    -408.5355919     t=   667461.9
Qu     164709 E=     -404.8864736736 steps=  379 RMS= 0.75757E-03 Markov E=    -404.8864812     t=   667463.0
Qu     164710 E=     -392.9392786076 steps=  681 RMS= 0.89319E-03 Markov E=    -404.8864737     t=   667465.7
Qu     164711 E=     -396.3192733454 steps=  696 RMS= 0.78903E-03 Markov E=    -404.8864737     t=   667468.5
Qu     164712 E=     -392.2010203591 steps=  547 RMS= 0.99435E-03 Markov E=    -404.8864737     t=   667470.4
Qu     164713 E=     -400.3725631245 steps=  403 RMS= 0.80231E-03 Markov E=    -404.8864737     t=   667471.7
Qu     164714 E=     -405.1262182196 steps=  398 RMS= 0.93968E-03 Markov E=    -404.8864737     t=   667472.9
Qu     164715 E=     3271.2043971457 steps=  971 RMS= 0.86426E-03 Markov E=    -405.1262182     t=   667477.2
Qu     164716 E=     -403.0613880347 steps=  506 RMS= 0.88173E-03 Markov E=    -405.1262182     t=   667479.0
Qu     164717 E=     -405.7856235583 steps=  341 RMS= 0.86841E-03 Markov E=    -405.1262182     t=   667479.9
Qu     164718 E=     -405.7856098332 steps=  322 RMS= 0.91821E-03 Markov E=    -405.7856236     t=   667480.8
Qu     164719 E=     -408.3709117379 steps=  392 RMS= 0.96302E-03 Markov E=    -405.7856098     t=   667481.9
Qu     164720 E=     -408.3708896323 steps=  332 RMS= 0.66878E-03 Markov E=    -408.3709117     t=   667482.9
Qu     164721 E=     -408.3709003990 steps=  371 RMS= 0.88007E-03 Markov E=    -408.3708896     t=   667484.0
Qu     164722 E=     -400.3899256096 steps=  600 RMS= 0.98686E-03 Markov E=    -408.3709004     t=   667486.2
Qu     164723 E=     -404.0935103246 steps=  531 RMS= 0.88120E-03 Markov E=    -408.3709004     t=   667488.1
Qu     164724 E=     -397.0277846393 steps=  605 RMS= 0.69966E-03 Markov E=    -408.3709004     t=   667490.4
Qu     164725 E=     -386.8470588486 steps=  725 RMS= 0.86756E-03 Markov E=    -408.3709004     t=   667493.3
Qu     164726 E=     -398.8246626448 steps=  377 RMS= 0.65181E-03 Markov E=    -408.3709004     t=   667494.4
Qu     164727 E=     -408.3708962161 steps=  336 RMS= 0.90213E-03 Markov E=    -408.3709004     t=   667495.4
Qu     164728 E=     -397.8675278960 steps=  609 RMS= 0.81394E-03 Markov E=    -408.3708962     t=   667497.7
Qu     164729 E=     -396.6560592179 steps=  791 RMS= 0.80007E-03 Markov E=    -408.3708962     t=   667500.9
Qu     164730 E=     -395.0025975170 steps=  464 RMS= 0.91347E-03 Markov E=    -408.3708962     t=   667502.4
Qu     164731 E=     2929.8859957592 steps=  796 RMS= 0.52002E-03 Markov E=    -408.3708962     t=   667505.7
Qu     164732 E=     -405.8115050609 steps=  403 RMS= 0.97481E-03 Markov E=    -408.3708962     t=   667507.0
Qu     164733 E=     -401.3590558005 steps=  504 RMS= 0.87686E-03 Markov E=    -405.8115051     t=   667508.7
Qu     164734 E=     -399.8071242850 steps=  488 RMS= 0.92268E-03 Markov E=    -405.8115051     t=   667510.3
Qu     164735 E=     -402.8249367602 steps=  463 RMS= 0.94523E-03 Markov E=    -405.8115051     t=   667511.8
Qu     164736 E=     -401.3383604086 steps=  850 RMS= 0.81436E-03 Markov E=    -405.8115051     t=   667515.4
Qu     164737 E=     -396.7164228131 steps=  883 RMS= 0.81239E-03 Markov E=    -405.8115051     t=   667519.1
Qu     164738 E=     -392.1069274883 steps=  639 RMS= 0.84128E-03 Markov E=    -405.8115051     t=   667521.5
Qu     164739 E=     -401.3590507238 steps=  457 RMS= 0.93338E-03 Markov E=    -405.8115051     t=   667523.0
Qu     164740 E=     -407.7058146059 steps=  492 RMS= 0.92081E-03 Markov E=    -405.8115051     t=   667524.7
Qu     164741 E=     -394.8786909573 steps=  496 RMS= 0.85392E-03 Markov E=    -407.7058146     t=   667526.4
Qu     164742 E=     -407.7018204860 steps=  554 RMS= 0.95032E-03 Markov E=    -407.7058146     t=   667528.4
Qu     164743 E=     -404.2809708103 steps=  504 RMS= 0.98581E-03 Markov E=    -407.7018205     t=   667530.2
Qu     164744 E=     -403.9765986381 steps=  533 RMS= 0.94496E-03 Markov E=    -407.7018205     t=   667532.1
Qu     164745 E=     -402.8249430222 steps=  649 RMS= 0.87805E-03 Markov E=    -407.7018205     t=   667534.6
Qu     164746 E=     -400.4454096627 steps=  737 RMS= 0.84987E-03 Markov E=    -407.7018205     t=   667537.5
Qu     164747 E=     -400.4807092802 steps=  730 RMS= 0.97560E-03 Markov E=    -407.7018205     t=   667540.4
Qu     164748 E=     -407.7057844526 steps=  344 RMS= 0.83934E-03 Markov E=    -407.7018205     t=   667541.3
Qu     164749 E=     -407.7057992279 steps=  347 RMS= 0.95153E-03 Markov E=    -407.7057845     t=   667542.3
Qu     164750 E=     -404.3025607407 steps=  662 RMS= 0.97389E-03 Markov E=    -407.7057992     t=   667544.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     164751 E=     -407.7057544672 steps=  345 RMS= 0.97872E-03 Markov E=    -407.7057992     t=   667545.8
Qu     164752 E=     -390.9295418423 steps=  786 RMS= 0.61151E-03 Markov E=    -407.7057545     t=   667549.0
Qu     164753 E=     -407.7057792287 steps=  360 RMS= 0.95487E-03 Markov E=    -407.7057545     t=   667550.0
WARNING - Quench  164754  did not converge
Qu     164754 E=  1740589.5636360310 steps=10000 RMS=  1.7277     Markov E=    -407.7057792     t=   667604.2
Qu     164755 E=     -399.6959169269 steps=  349 RMS= 0.97526E-03 Markov E=    -407.7057792     t=   667605.2
Qu     164756 E=     -407.7058097399 steps=  479 RMS= 0.99865E-03 Markov E=    -407.7057792     t=   667606.8
Qu     164757 E=     -402.2916434196 steps=  647 RMS= 0.98915E-03 Markov E=    -407.7058097     t=   667609.3
Qu     164758 E=     -399.6959503261 steps=  548 RMS= 0.88319E-03 Markov E=    -407.7058097     t=   667611.2
Qu     164759 E=     -407.7058009831 steps=  424 RMS= 0.72832E-03 Markov E=    -407.7058097     t=   667612.6
Qu     164760 E=     -399.8503488579 steps=  526 RMS= 0.92528E-03 Markov E=    -407.7058010     t=   667614.4
Qu     164761 E=     -380.1317174028 steps=  450 RMS= 0.91078E-03 Markov E=    -407.7058010     t=   667615.9
Qu     164762 E=     -404.2763121236 steps=  625 RMS= 0.99106E-03 Markov E=    -407.7058010     t=   667618.3
Qu     164763 E=     -400.4438307351 steps=  604 RMS= 0.74808E-03 Markov E=    -407.7058010     t=   667620.5
Qu     164764 E=     -404.2995376829 steps=  545 RMS= 0.96975E-03 Markov E=    -407.7058010     t=   667622.5
Qu     164765 E=     -403.0240982445 steps=  332 RMS= 0.93599E-03 Markov E=    -407.7058010     t=   667623.4
Qu     164766 E=     -397.1178637662 steps=  533 RMS= 0.79985E-03 Markov E=    -407.7058010     t=   667625.3
Qu     164767 E=     -398.2531881888 steps=  754 RMS= 0.73575E-03 Markov E=    -407.7058010     t=   667628.4
Qu     164768 E=     -407.7057931876 steps=  338 RMS= 0.99358E-03 Markov E=    -407.7058010     t=   667629.3
Qu     164769 E=     -392.3172464889 steps=  685 RMS= 0.82750E-03 Markov E=    -407.7057932     t=   667632.0
Qu     164770 E=     -396.2647374148 steps=  717 RMS= 0.70657E-03 Markov E=    -407.7057932     t=   667634.8
Qu     164771 E=     -398.8139690589 steps=  491 RMS= 0.96395E-03 Markov E=    -407.7057932     t=   667636.4
Qu     164772 E=     -407.7057990836 steps=  411 RMS= 0.99182E-03 Markov E=    -407.7057932     t=   667637.7
Qu     164773 E=     -404.2996629033 steps=  710 RMS= 0.99627E-03 Markov E=    -407.7057991     t=   667640.5
Qu     164774 E=     -399.8312791174 steps=  388 RMS= 0.87715E-03 Markov E=    -407.7057991     t=   667641.7
Qu     164775 E=     -407.7058129522 steps=  459 RMS= 0.93344E-03 Markov E=    -407.7057991     t=   667643.1
Qu     164776 E=     -407.7057784686 steps=  359 RMS= 0.98751E-03 Markov E=    -407.7058130     t=   667644.2
Qu     164777 E=     -391.3079595260 steps=  442 RMS= 0.87247E-03 Markov E=    -407.7057785     t=   667645.6
Qu     164778 E=     -383.2080512550 steps=  883 RMS= 0.84504E-03 Markov E=    -407.7057785     t=   667649.3
Qu     164779 E=     -404.2996657323 steps=  533 RMS= 0.99512E-03 Markov E=    -407.7057785     t=   667651.1
Qu     164780 E=     -407.7057545590 steps=  393 RMS= 0.68018E-03 Markov E=    -407.7057785     t=   667652.3
Qu     164781 E=     -407.7058159043 steps=  462 RMS= 0.79503E-03 Markov E=    -407.7057546     t=   667653.8
Qu     164782 E=     -405.6469754737 steps=  379 RMS= 0.93817E-03 Markov E=    -407.7058159     t=   667654.9
Qu     164783 E=     -401.6774869566 steps=  406 RMS= 0.93595E-03 Markov E=    -405.6469755     t=   667656.2
Qu     164784 E=     -392.8093918069 steps=  889 RMS= 0.78339E-03 Markov E=    -405.6469755     t=   667659.8
Qu     164785 E=     -389.1789616809 steps=  790 RMS= 0.81721E-03 Markov E=    -405.6469755     t=   667663.0
Qu     164786 E=     -397.2553598380 steps=  471 RMS= 0.87963E-03 Markov E=    -405.6469755     t=   667664.6
Qu     164787 E=     -400.4997132518 steps=  554 RMS= 0.91640E-03 Markov E=    -405.6469755     t=   667666.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164788  did not converge
Qu     164788 E=  4181118.8879362300 steps= 6315 RMS= 0.78175E-01 Markov E=    -405.6469755     t=   667701.3
Qu     164789 E=     -402.2198804737 steps=  467 RMS= 0.95913E-03 Markov E=    -405.6469755     t=   667702.9
Qu     164790 E=     -404.2809755429 steps=  485 RMS= 0.89583E-03 Markov E=    -405.6469755     t=   667704.5
Qu     164791 E=     -399.4095480869 steps=  548 RMS= 0.97700E-03 Markov E=    -405.6469755     t=   667706.5
Qu     164792 E=     -402.2197917723 steps=  692 RMS= 0.88506E-03 Markov E=    -405.6469755     t=   667709.2
Qu     164793 E=     -402.2198754383 steps=  411 RMS= 0.92658E-03 Markov E=    -402.2197918     t=   667710.5
Qu     164794 E=     -389.9687400017 steps=  800 RMS= 0.82738E-03 Markov E=    -402.2198754     t=   667713.9
Qu     164795 E=     -401.6774717075 steps=  402 RMS= 0.87901E-03 Markov E=    -402.2198754     t=   667715.1
Qu     164796 E=     -402.2198797950 steps=  475 RMS= 0.95861E-03 Markov E=    -401.6774717     t=   667716.7
Qu     164797 E=     -402.2198722444 steps=  403 RMS= 0.88493E-03 Markov E=    -402.2198798     t=   667717.9
Qu     164798 E=     -389.8000018476 steps=  626 RMS= 0.92795E-03 Markov E=    -402.2198722     t=   667720.3
Qu     164799 E=     -402.2227695282 steps=  491 RMS= 0.70611E-03 Markov E=    -402.2198722     t=   667721.9
Qu     164800 E=     -400.6400442168 steps=  459 RMS= 0.95161E-03 Markov E=    -402.2227695     t=   667723.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     164801 E=     -400.6400391137 steps=  607 RMS= 0.98052E-03 Markov E=    -402.2227695     t=   667725.8
WARNING - Quench  164802  did not converge
Qu     164802 E=   966950.0196739155 steps=10000 RMS=  4.9800     Markov E=    -402.2227695     t=   667780.0
Qu     164803 E=     -402.2269829311 steps=  687 RMS= 0.76655E-03 Markov E=    -402.2227695     t=   667782.7
Qu     164804 E=     -388.0075586782 steps=  688 RMS= 0.67883E-03 Markov E=    -402.2269829     t=   667785.5
Qu     164805 E=     -402.2198459947 steps=  799 RMS= 0.98991E-03 Markov E=    -402.2269829     t=   667788.8
Qu     164806 E=     -404.1329313382 steps=  494 RMS= 0.97865E-03 Markov E=    -402.2198460     t=   667790.5
Qu     164807 E=     -404.1329075474 steps=  390 RMS= 0.96794E-03 Markov E=    -404.1329313     t=   667791.7
Qu     164808 E=     -403.5347014116 steps=  582 RMS= 0.92524E-03 Markov E=    -404.1329075     t=   667793.9
Qu     164809 E=     -401.8649933562 steps=  599 RMS= 0.93480E-03 Markov E=    -403.5347014     t=   667796.1
Qu     164810 E=     -403.5346807090 steps=  646 RMS= 0.81963E-03 Markov E=    -403.5347014     t=   667798.6
Qu     164811 E=     -403.5346633603 steps=  322 RMS= 0.94543E-03 Markov E=    -403.5346807     t=   667799.5
Qu     164812 E=     -403.5346737393 steps=  420 RMS= 0.90246E-03 Markov E=    -403.5346634     t=   667800.8
Qu     164813 E=     -401.1644931515 steps=  469 RMS= 0.95306E-03 Markov E=    -403.5346737     t=   667802.4
Qu     164814 E=     -396.6878234236 steps=  588 RMS= 0.82319E-03 Markov E=    -403.5346737     t=   667804.6
Qu     164815 E=     -403.5346788969 steps=  688 RMS= 0.76564E-03 Markov E=    -403.5346737     t=   667807.4
Qu     164816 E=     -407.4988059579 steps=  781 RMS= 0.55666E-03 Markov E=    -403.5346789     t=   667810.7
Qu     164817 E=     -391.1776584824 steps=  810 RMS= 0.76544E-03 Markov E=    -407.4988060     t=   667814.2
Qu     164818 E=     -403.3838823543 steps=  698 RMS= 0.84486E-03 Markov E=    -407.4988060     t=   667817.0
Qu     164819 E=     -407.4982066371 steps=  358 RMS= 0.79132E-03 Markov E=    -407.4988060     t=   667818.1
Qu     164820 E=     -388.6264539868 steps=  892 RMS= 0.97054E-03 Markov E=    -407.4982066     t=   667821.9
WARNING - Quench  164821  did not converge
Qu     164821 E=   557874.4718257409 steps=10000 RMS= 0.32504     Markov E=    -407.4982066     t=   667876.3
Qu     164822 E=     -403.8169305135 steps=  373 RMS= 0.96801E-03 Markov E=    -407.4982066     t=   667877.4
Qu     164823 E=     -407.4982199372 steps=  351 RMS= 0.82500E-03 Markov E=    -407.4982066     t=   667878.4
Qu     164824 E=     -391.6081223277 steps=  462 RMS= 0.89182E-03 Markov E=    -407.4982199     t=   667879.9
Qu     164825 E=     -386.2773426014 steps=  809 RMS= 0.74199E-03 Markov E=    -407.4982199     t=   667883.3
Qu     164826 E=     -399.8042986774 steps=  473 RMS= 0.72561E-03 Markov E=    -407.4982199     t=   667884.9
Qu     164827 E=     -407.4982198843 steps=  364 RMS= 0.85754E-03 Markov E=    -407.4982199     t=   667885.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164828  did not converge
Qu     164828 E=   563061.8981364201 steps= 8069 RMS= 0.58966E-02 Markov E=    -407.4982199     t=   667930.8
Qu     164829 E=     -407.4988339747 steps=  724 RMS= 0.96348E-03 Markov E=    -407.4982199     t=   667933.6
Qu     164830 E=     -401.8025852092 steps=  413 RMS= 0.90423E-03 Markov E=    -407.4988340     t=   667934.9
Qu     164831 E=     -407.5027792478 steps=  511 RMS= 0.92496E-03 Markov E=    -407.4988340     t=   667936.7
Qu     164832 E=     -407.4982075981 steps=  337 RMS= 0.80167E-03 Markov E=    -407.5027792     t=   667937.7
Qu     164833 E=     -401.8055846780 steps=  469 RMS= 0.90818E-03 Markov E=    -407.4982076     t=   667939.2
Qu     164834 E=     -402.6340339825 steps=  496 RMS= 0.94057E-03 Markov E=    -407.4982076     t=   667940.9
Qu     164835 E=     -391.3220658873 steps=  440 RMS= 0.99393E-03 Markov E=    -407.4982076     t=   667942.3
Qu     164836 E=     -407.4982271529 steps=  411 RMS= 0.95157E-03 Markov E=    -407.4982076     t=   667943.6
Qu     164837 E=     -400.2768502810 steps=  456 RMS= 0.95599E-03 Markov E=    -407.4982272     t=   667945.1
Qu     164838 E=     -399.2546439157 steps=  553 RMS= 0.81862E-03 Markov E=    -407.4982272     t=   667947.1
Qu     164839 E=     -397.3226068140 steps=  515 RMS= 0.99429E-03 Markov E=    -407.4982272     t=   667948.9
Qu     164840 E=     -390.1513096103 steps=  456 RMS= 0.94514E-03 Markov E=    -407.4982272     t=   667950.4
Qu     164841 E=     -404.9539595745 steps=  484 RMS= 0.93125E-03 Markov E=    -407.4982272     t=   667952.1
Qu     164842 E=     -392.0905706789 steps=  482 RMS= 0.82240E-03 Markov E=    -407.4982272     t=   667953.7
Qu     164843 E=     -407.4981859035 steps=  306 RMS= 0.94417E-03 Markov E=    -407.4982272     t=   667954.5
Qu     164844 E=     -407.4982010694 steps=  306 RMS= 0.95889E-03 Markov E=    -407.4981859     t=   667955.4
Qu     164845 E=     -387.2456414184 steps=  439 RMS= 0.75298E-03 Markov E=    -407.4982011     t=   667956.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164846  did not converge
Qu     164846 E=   550044.1034928343 steps= 8666 RMS= 0.47577E-02 Markov E=    -407.4982011     t=   668003.7
Qu     164847 E=     -407.4982138619 steps=  302 RMS= 0.85176E-03 Markov E=    -407.4982011     t=   668004.5
Qu     164848 E=     -407.4982085976 steps=  318 RMS= 0.93622E-03 Markov E=    -407.4982139     t=   668005.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164849  did not converge
Qu     164849 E=  1644844.6492358390 steps= 4694 RMS= 0.28204E-01 Markov E=    -407.4982086     t=   668030.9
Qu     164850 E=     -407.4982123544 steps=  560 RMS= 0.94441E-03 Markov E=    -407.4982086     t=   668032.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     164851 E=     -407.5263209866 steps=  671 RMS= 0.94312E-03 Markov E=    -407.4982124     t=   668035.5
Qu     164852 E=     -390.7957250369 steps=  796 RMS= 0.96336E-03 Markov E=    -407.5263210     t=   668038.8
Qu     164853 E=     -401.6830781359 steps=  540 RMS= 0.96627E-03 Markov E=    -407.5263210     t=   668040.8
Qu     164854 E=     -407.4982247891 steps=  366 RMS= 0.99473E-03 Markov E=    -407.5263210     t=   668041.9
Qu     164855 E=     -405.5636813731 steps=  638 RMS= 0.81406E-03 Markov E=    -407.4982248     t=   668044.4
Qu     164856 E=     -403.5724431679 steps=  789 RMS= 0.56913E-03 Markov E=    -407.4982248     t=   668047.7
WARNING - Quench  164857  did not converge
Qu     164857 E=   947657.9395550705 steps=10000 RMS=  16.119     Markov E=    -407.4982248     t=   668103.4
Qu     164858 E=     -379.1588559608 steps=  608 RMS= 0.97647E-03 Markov E=    -407.4982248     t=   668105.7
Qu     164859 E=     -393.8335235176 steps=  367 RMS= 0.87342E-03 Markov E=    -407.4982248     t=   668106.7
Qu     164860 E=     -377.5746452146 steps=  642 RMS= 0.67482E-03 Markov E=    -407.4982248     t=   668109.2
Qu     164861 E=     -407.4982230734 steps=  392 RMS= 0.99634E-03 Markov E=    -407.4982248     t=   668110.4
Qu     164862 E=     -407.4982216780 steps=  478 RMS= 0.88301E-03 Markov E=    -407.4982231     t=   668112.0
Qu     164863 E=     -404.9539616389 steps=  368 RMS= 0.89945E-03 Markov E=    -407.4982217     t=   668113.1
Qu     164864 E=     -385.1988962828 steps=  779 RMS= 0.79424E-03 Markov E=    -407.4982217     t=   668116.4
Qu     164865 E=     -407.4364689756 steps=  727 RMS= 0.96129E-03 Markov E=    -407.4982217     t=   668119.2
Qu     164866 E=     1581.4176931429 steps= 1225 RMS= 0.99430E-03 Markov E=    -407.4364690     t=   668125.1
Qu     164867 E=     -392.6357539373 steps= 1117 RMS= 0.79765E-03 Markov E=    -407.4364690     t=   668130.1
Qu     164868 E=     -401.3716585532 steps=  623 RMS= 0.96837E-03 Markov E=    -407.4364690     t=   668132.5
Qu     164869 E=     -405.5638649147 steps=  501 RMS= 0.89681E-03 Markov E=    -407.4364690     t=   668134.2
Qu     164870 E=     -407.4982221251 steps=  433 RMS= 0.90607E-03 Markov E=    -407.4364690     t=   668135.6
Qu     164871 E=     -407.5051433196 steps=  670 RMS= 0.85443E-03 Markov E=    -407.4982221     t=   668138.2
Qu     164872 E=     -407.4982253219 steps=  671 RMS= 0.95154E-03 Markov E=    -407.5051433     t=   668140.9
Qu     164873 E=     -407.4979185136 steps=  402 RMS= 0.79275E-03 Markov E=    -407.4982253     t=   668142.1
Qu     164874 E=     -398.4539573849 steps=  906 RMS= 0.90129E-03 Markov E=    -407.4979185     t=   668146.0
Qu     164875 E=     -401.8025615538 steps=  537 RMS= 0.92380E-03 Markov E=    -407.4979185     t=   668148.0
Qu     164876 E=     -401.3716044067 steps=  511 RMS= 0.91440E-03 Markov E=    -407.4979185     t=   668149.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164877  did not converge
Qu     164877 E=   414323.6032092031 steps= 9304 RMS= 0.27747E-02 Markov E=    -407.4979185     t=   668200.9
Qu     164878 E=     -405.2091681176 steps=  562 RMS= 0.82450E-03 Markov E=    -407.4979185     t=   668203.0
Qu     164879 E=     -407.4982177866 steps=  366 RMS= 0.99534E-03 Markov E=    -407.4979185     t=   668204.1
Qu     164880 E=     -388.4828665134 steps=  530 RMS= 0.87083E-03 Markov E=    -407.4982178     t=   668205.9
Qu     164881 E=     -407.4982211392 steps=  397 RMS= 0.75646E-03 Markov E=    -407.4982178     t=   668207.1
Qu     164882 E=     -407.4982156687 steps=  527 RMS= 0.93196E-03 Markov E=    -407.4982211     t=   668209.0
Qu     164883 E=     -407.4982271494 steps=  409 RMS= 0.74721E-03 Markov E=    -407.4982157     t=   668210.2
Qu     164884 E=     -399.1339241875 steps=  430 RMS= 0.88591E-03 Markov E=    -407.4982271     t=   668211.6
Qu     164885 E=     -407.5001282184 steps=  490 RMS= 0.89213E-03 Markov E=    -407.4982271     t=   668213.3
Qu     164886 E=     -402.6566863896 steps=  530 RMS= 0.93566E-03 Markov E=    -407.5001282     t=   668215.2
Qu     164887 E=     -407.4982166140 steps=  392 RMS= 0.77944E-03 Markov E=    -407.5001282     t=   668216.4
Qu     164888 E=     -389.9407780285 steps=  622 RMS= 0.89153E-03 Markov E=    -407.4982166     t=   668218.8
Qu     164889 E=     -394.0791101845 steps=  505 RMS= 0.84403E-03 Markov E=    -407.4982166     t=   668220.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164890  did not converge
Qu     164890 E=     -385.5347576754 steps=  996 RMS= 0.28749E-02 Markov E=    -407.4982166     t=   668224.9
Qu     164891 E=     -407.4982086437 steps=  278 RMS= 0.80051E-03 Markov E=    -407.4982166     t=   668225.6
Qu     164892 E=     -400.7232007564 steps=  642 RMS= 0.81276E-03 Markov E=    -407.4982086     t=   668228.1
Qu     164893 E=     -407.4982127448 steps=  408 RMS= 0.96990E-03 Markov E=    -407.4982086     t=   668229.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164894  did not converge
Qu     164894 E=   418579.3450728913 steps= 6026 RMS= 0.47109E-02 Markov E=    -407.4982127     t=   668262.3
Qu     164895 E=     -407.4981892488 steps=  337 RMS= 0.97161E-03 Markov E=    -407.4982127     t=   668263.3
Qu     164896 E=     -373.3655713401 steps=  823 RMS= 0.86057E-03 Markov E=    -407.4981892     t=   668266.8
Qu     164897 E=     -407.5037215920 steps=  771 RMS= 0.71708E-03 Markov E=    -407.4981892     t=   668269.9
Qu     164898 E=     -407.4982257401 steps=  482 RMS= 0.76776E-03 Markov E=    -407.5037216     t=   668271.6
Qu     164899 E=     -385.1492119552 steps=  643 RMS= 0.99366E-03 Markov E=    -407.4982257     t=   668274.1
Qu     164900 E=     -396.1200973703 steps=  893 RMS= 0.76496E-03 Markov E=    -407.4982257     t=   668277.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     164901 E=     -384.3291335897 steps=  840 RMS= 0.60870E-03 Markov E=    -407.4982257     t=   668281.3
Qu     164902 E=     -407.3462939013 steps=  618 RMS= 0.84863E-03 Markov E=    -407.4982257     t=   668283.6
Qu     164903 E=     -407.4981980766 steps=  354 RMS= 0.98511E-03 Markov E=    -407.3462939     t=   668284.7
Qu     164904 E=     -407.4981914476 steps=  345 RMS= 0.99996E-03 Markov E=    -407.4981981     t=   668285.7
Qu     164905 E=     -389.3657786442 steps=  575 RMS= 0.91101E-03 Markov E=    -407.4981914     t=   668287.8
Qu     164906 E=     -394.3445629775 steps=  503 RMS= 0.94211E-03 Markov E=    -407.4981914     t=   668289.5
Qu     164907 E=     -407.4982235305 steps=  357 RMS= 0.90423E-03 Markov E=    -407.4981914     t=   668290.6
Qu     164908 E=     -406.2512862963 steps=  772 RMS= 0.89372E-03 Markov E=    -407.4982235     t=   668293.8
Qu     164909 E=     -380.8451042181 steps=  740 RMS= 0.76342E-03 Markov E=    -407.4982235     t=   668296.8
Qu     164910 E=     -407.4982246039 steps=  294 RMS= 0.84897E-03 Markov E=    -407.4982235     t=   668297.6
Qu     164911 E=     -392.6557682816 steps=  781 RMS= 0.61935E-03 Markov E=    -407.4982246     t=   668300.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164912  did not converge
Qu     164912 E=     -397.9301676115 steps=  984 RMS=  1.9325     Markov E=    -407.4982246     t=   668305.1
Qu     164913 E=     -407.4982373429 steps=  383 RMS= 0.91686E-03 Markov E=    -407.4982246     t=   668306.2
Qu     164914 E=     -383.3834293255 steps=  758 RMS= 0.93255E-03 Markov E=    -407.4982373     t=   668309.3
Qu     164915 E=     -407.5168699840 steps=  506 RMS= 0.95872E-03 Markov E=    -407.4982373     t=   668311.1
Qu     164916 E=     -407.4982053661 steps=  404 RMS= 0.96404E-03 Markov E=    -407.5168700     t=   668312.3
Qu     164917 E=     -407.4982382022 steps=  641 RMS= 0.59507E-03 Markov E=    -407.4982054     t=   668314.8
Qu     164918 E=     -407.4982086339 steps=  490 RMS= 0.96880E-03 Markov E=    -407.4982382     t=   668316.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164919  did not converge
Qu     164919 E=   557942.0881647811 steps= 7750 RMS= 0.20255E-01 Markov E=    -407.4982086     t=   668358.4
Qu     164920 E=     -399.9716108957 steps=  528 RMS= 0.88509E-03 Markov E=    -407.4982086     t=   668360.3
Qu     164921 E=     -407.4982195706 steps=  319 RMS= 0.85733E-03 Markov E=    -407.4982086     t=   668361.1
Qu     164922 E=     -407.4982091099 steps=  294 RMS= 0.99791E-03 Markov E=    -407.4982196     t=   668361.9
Qu     164923 E=     -398.8560706207 steps=  449 RMS= 0.46864E-03 Markov E=    -407.4982091     t=   668363.4
Qu     164924 E=     -391.0818776772 steps=  708 RMS= 0.86435E-03 Markov E=    -407.4982091     t=   668366.2
Qu     164925 E=     -393.8335438713 steps=  410 RMS= 0.89659E-03 Markov E=    -407.4982091     t=   668367.5
Qu     164926 E=     -404.3695866984 steps=  603 RMS= 0.57437E-03 Markov E=    -407.4982091     t=   668369.7
Qu     164927 E=     -394.3445587175 steps=  669 RMS= 0.90158E-03 Markov E=    -407.4982091     t=   668372.4
Qu     164928 E=     -405.5748890321 steps=  462 RMS= 0.99903E-03 Markov E=    -407.4982091     t=   668373.9
Qu     164929 E=     -407.4981911117 steps=  372 RMS= 0.90304E-03 Markov E=    -407.4982091     t=   668375.0
Qu     164930 E=     -389.2562751039 steps=  951 RMS= 0.63863E-03 Markov E=    -407.4981911     t=   668379.1
Qu     164931 E=     -401.8060893058 steps=  596 RMS= 0.75931E-03 Markov E=    -407.4981911     t=   668381.3
Qu     164932 E=     -394.7120468829 steps=  643 RMS= 0.84561E-03 Markov E=    -407.4981911     t=   668383.8
Qu     164933 E=     -407.4982132273 steps=  372 RMS= 0.99648E-03 Markov E=    -407.4981911     t=   668384.9
Qu     164934 E=     -402.6056298051 steps=  494 RMS= 0.99284E-03 Markov E=    -407.4982132     t=   668386.6
Qu     164935 E=     -386.2601008351 steps=  529 RMS= 0.97072E-03 Markov E=    -407.4982132     t=   668388.5
Qu     164936 E=     -404.3990339178 steps=  518 RMS= 0.94760E-03 Markov E=    -407.4982132     t=   668390.2
Qu     164937 E=     -396.0732321630 steps=  789 RMS= 0.70571E-03 Markov E=    -407.4982132     t=   668393.5
Qu     164938 E=     -400.0853234298 steps=  484 RMS= 0.94253E-03 Markov E=    -407.4982132     t=   668395.1
Qu     164939 E=     -385.0369771534 steps=  633 RMS= 0.93880E-03 Markov E=    -407.4982132     t=   668397.5
Qu     164940 E=     -392.6963760356 steps=  595 RMS= 0.85492E-03 Markov E=    -407.4982132     t=   668399.8
Qu     164941 E=     -407.4981713175 steps=  513 RMS= 0.97790E-03 Markov E=    -407.4982132     t=   668401.5
Qu     164942 E=     -383.6678333472 steps=  555 RMS= 0.99133E-03 Markov E=    -407.4981713     t=   668403.4
Qu     164943 E=     -408.3909044967 steps=  569 RMS= 0.92012E-03 Markov E=    -407.4981713     t=   668405.6
Qu     164944 E=     -395.7042343718 steps=  591 RMS= 0.77476E-03 Markov E=    -408.3909045     t=   668407.8
Qu     164945 E=     -390.7616009337 steps=  703 RMS= 0.93477E-03 Markov E=    -408.3909045     t=   668410.5
Qu     164946 E=     -405.4672768062 steps=  482 RMS= 0.90771E-03 Markov E=    -408.3909045     t=   668412.1
Qu     164947 E=     -405.4672481945 steps=  504 RMS= 0.99710E-03 Markov E=    -405.4672768     t=   668413.9
Qu     164948 E=     -399.0480816476 steps=  472 RMS= 0.90320E-03 Markov E=    -405.4672482     t=   668415.5
Qu     164949 E=     -405.4672851232 steps=  381 RMS= 0.91100E-03 Markov E=    -405.4672482     t=   668416.6
Qu     164950 E=     -397.5312473328 steps=  604 RMS= 0.90830E-03 Markov E=    -405.4672851     t=   668418.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     164951 E=     -402.0626967149 steps=  632 RMS= 0.90488E-03 Markov E=    -405.4672851     t=   668421.3
Qu     164952 E=     -405.4745332324 steps=  723 RMS= 0.77585E-03 Markov E=    -405.4672851     t=   668424.2
Qu     164953 E=     -405.4673018906 steps=  337 RMS= 0.79277E-03 Markov E=    -405.4745332     t=   668425.1
Qu     164954 E=     -405.4672578189 steps=  394 RMS= 0.97117E-03 Markov E=    -405.4673019     t=   668426.3
Qu     164955 E=     -404.2581606195 steps=  666 RMS= 0.95724E-03 Markov E=    -405.4672578     t=   668429.0
Qu     164956 E=     -404.3987401980 steps=  855 RMS= 0.76100E-03 Markov E=    -405.4672578     t=   668432.6
Qu     164957 E=     -404.2578027295 steps=  437 RMS= 0.95103E-03 Markov E=    -404.3987402     t=   668434.0
Qu     164958 E=     -399.9990477143 steps=  488 RMS= 0.92127E-03 Markov E=    -404.2578027     t=   668435.6
Qu     164959 E=     -400.6656207910 steps=  425 RMS= 0.93155E-03 Markov E=    -404.2578027     t=   668436.9
Qu     164960 E=     -404.2578096773 steps=  434 RMS= 0.81446E-03 Markov E=    -404.2578027     t=   668438.3
Qu     164961 E=     -402.3501995238 steps=  740 RMS= 0.73392E-03 Markov E=    -404.2578097     t=   668441.2
Qu     164962 E=     -395.5911678640 steps=  712 RMS= 0.93957E-03 Markov E=    -402.3501995     t=   668444.0
Qu     164963 E=     -408.2676792681 steps=  490 RMS= 0.85208E-03 Markov E=    -402.3501995     t=   668445.7
Qu     164964 E=     -393.9064387567 steps=  525 RMS= 0.79635E-03 Markov E=    -408.2676793     t=   668447.5
Qu     164965 E=     -367.9280763893 steps=  494 RMS= 0.98888E-03 Markov E=    -408.2676793     t=   668449.2
Qu     164966 E=     -390.7172647902 steps=  675 RMS= 0.90631E-03 Markov E=    -408.2676793     t=   668451.8
Qu     164967 E=     -407.5417771218 steps=  522 RMS= 0.90998E-03 Markov E=    -408.2676793     t=   668453.6
Qu     164968 E=     -390.2307211505 steps=  746 RMS= 0.76484E-03 Markov E=    -408.2676793     t=   668456.6
Qu     164969 E=     -399.5870697383 steps=  400 RMS= 0.86813E-03 Markov E=    -408.2676793     t=   668457.8
Qu     164970 E=     -395.5388672923 steps=  613 RMS= 0.88393E-03 Markov E=    -408.2676793     t=   668460.2
Qu     164971 E=     -381.1382934329 steps=  709 RMS= 0.72090E-03 Markov E=    -408.2676793     t=   668463.0
Qu     164972 E=     -408.2676708654 steps=  344 RMS= 0.79121E-03 Markov E=    -408.2676793     t=   668464.0
Qu     164973 E=     -396.4975099274 steps=  840 RMS= 0.87277E-03 Markov E=    -408.2676709     t=   668467.5
Qu     164974 E=     -408.3909095585 steps=  438 RMS= 0.95443E-03 Markov E=    -408.2676709     t=   668468.9
Qu     164975 E=     -399.5273963320 steps=  561 RMS= 0.99638E-03 Markov E=    -408.3909096     t=   668471.0
Qu     164976 E=     -393.6629101187 steps=  517 RMS= 0.85830E-03 Markov E=    -408.3909096     t=   668472.7
Qu     164977 E=     -405.4672717658 steps=  450 RMS= 0.98359E-03 Markov E=    -408.3909096     t=   668474.2
Qu     164978 E=     -380.1703903061 steps=  714 RMS= 0.98614E-03 Markov E=    -408.3909096     t=   668477.1
Qu     164979 E=     -403.3835538615 steps=  470 RMS= 0.69650E-03 Markov E=    -408.3909096     t=   668478.6
Qu     164980 E=     -404.6851306553 steps=  637 RMS= 0.68070E-03 Markov E=    -408.3909096     t=   668481.1
Qu     164981 E=     -405.4672861070 steps=  435 RMS= 0.88436E-03 Markov E=    -408.3909096     t=   668482.5
Qu     164982 E=     -391.5045727849 steps=  667 RMS= 0.93742E-03 Markov E=    -408.3909096     t=   668485.1
Qu     164983 E=     -396.9286070694 steps=  860 RMS= 0.50168E-03 Markov E=    -408.3909096     t=   668488.7
Qu     164984 E=     -390.1233329482 steps=  881 RMS= 0.60328E-03 Markov E=    -408.3909096     t=   668492.4
Qu     164985 E=     -373.3699546837 steps=  825 RMS= 0.62814E-03 Markov E=    -408.3909096     t=   668495.8
Qu     164986 E=     -393.4403636971 steps=  630 RMS= 0.72320E-03 Markov E=    -408.3909096     t=   668498.2
Qu     164987 E=     -407.7497557255 steps=  781 RMS= 0.90423E-03 Markov E=    -408.3909096     t=   668501.5
Qu     164988 E=     -395.4716566627 steps=  717 RMS= 0.86857E-03 Markov E=    -407.7497557     t=   668504.4
Qu     164989 E=     -386.5804398572 steps=  523 RMS= 0.87602E-03 Markov E=    -407.7497557     t=   668506.3
Qu     164990 E=     -385.3304436655 steps=  713 RMS= 0.83519E-03 Markov E=    -407.7497557     t=   668509.2
Qu     164991 E=     -383.0680678469 steps=  795 RMS= 0.96771E-03 Markov E=    -407.7497557     t=   668512.5
Qu     164992 E=     -379.9717388013 steps=  648 RMS= 0.67462E-03 Markov E=    -407.7497557     t=   668515.0
Qu     164993 E=     -393.2945595267 steps=  777 RMS= 0.85208E-03 Markov E=    -407.7497557     t=   668518.2
Qu     164994 E=     3264.4667529385 steps=  935 RMS= 0.66280E-03 Markov E=    -407.7497557     t=   668522.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164995  did not converge
Qu     164995 E=     -403.5672672595 steps=  983 RMS= 0.58382E-01 Markov E=    -407.7497557     t=   668526.7
Qu     164996 E=     -403.5486547456 steps=  802 RMS= 0.92170E-03 Markov E=    -407.7497557     t=   668530.0
Qu     164997 E=     -399.4892830961 steps=  800 RMS= 0.84026E-03 Markov E=    -407.7497557     t=   668533.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  164998  did not converge
Qu     164998 E=     1180.3993374025 steps=  990 RMS= 0.38681E-01 Markov E=    -407.7497557     t=   668537.7
Qu     164999 E=     -383.3234930115 steps=  626 RMS= 0.82857E-03 Markov E=    -407.7497557     t=   668540.1
Qu     165000 E=     -398.3896706688 steps=  931 RMS= 0.74227E-03 Markov E=    -407.7497557     t=   668544.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     165001 E=     -407.7497804921 steps=  414 RMS= 0.98564E-03 Markov E=    -407.7497557     t=   668545.6
Qu     165002 E=     -403.5225493660 steps=  591 RMS= 0.97482E-03 Markov E=    -407.7497805     t=   668547.8
Qu     165003 E=     -407.7497524102 steps=  447 RMS= 0.96189E-03 Markov E=    -407.7497805     t=   668549.2
Qu     165004 E=     -407.7497680522 steps=  421 RMS= 0.99916E-03 Markov E=    -407.7497524     t=   668550.5
Qu     165005 E=     -407.7497868460 steps=  478 RMS= 0.92821E-03 Markov E=    -407.7497681     t=   668552.2
Qu     165006 E=     -402.8448223713 steps= 1031 RMS= 0.87892E-03 Markov E=    -407.7497868     t=   668557.2
Qu     165007 E=     -407.7498083214 steps=  681 RMS= 0.77176E-03 Markov E=    -407.7497868     t=   668559.9
Qu     165008 E=     -392.0942994080 steps=  715 RMS= 0.85728E-03 Markov E=    -407.7498083     t=   668562.8
Qu     165009 E=     -399.1306208643 steps=  872 RMS= 0.95365E-03 Markov E=    -407.7498083     t=   668566.6
Qu     165010 E=     -403.6454808426 steps=  908 RMS= 0.99593E-03 Markov E=    -407.7498083     t=   668570.4
Qu     165011 E=     -407.7497736909 steps=  376 RMS= 0.93704E-03 Markov E=    -407.7498083     t=   668571.5
WARNING - Quench  165012  did not converge
Qu     165012 E=  1721386.4987955570 steps=10000 RMS= 0.37010E-01 Markov E=    -407.7497737     t=   668626.7
Qu     165013 E=     -407.7497602140 steps=  376 RMS= 0.95448E-03 Markov E=    -407.7497737     t=   668627.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165014  did not converge
Qu     165014 E=     -397.7725725822 steps=  981 RMS= 0.20509E-01 Markov E=    -407.7497602     t=   668632.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165015  did not converge
Qu     165015 E=   407373.4848359083 steps= 6482 RMS= 0.19749E-02 Markov E=    -407.7497602     t=   668668.0
Qu     165016 E=     -397.9695766823 steps=  691 RMS= 0.95949E-03 Markov E=    -407.7497602     t=   668670.7
Qu     165017 E=     -394.2549538302 steps=  605 RMS= 0.99042E-03 Markov E=    -407.7497602     t=   668673.0
Qu     165018 E=     -394.2169661673 steps=  857 RMS= 0.97959E-03 Markov E=    -407.7497602     t=   668676.7
Qu     165019 E=     -395.8545307802 steps=  491 RMS= 0.96242E-03 Markov E=    -407.7497602     t=   668678.4
Qu     165020 E=     -387.7435704896 steps=  784 RMS= 0.64990E-03 Markov E=    -407.7497602     t=   668681.4
Qu     165021 E=     -405.4464110078 steps=  413 RMS= 0.89914E-03 Markov E=    -407.7497602     t=   668682.7
Qu     165022 E=     -407.7497402939 steps=  463 RMS= 0.97331E-03 Markov E=    -407.7497602     t=   668684.2
Qu     165023 E=     -407.7498052190 steps=  513 RMS= 0.79065E-03 Markov E=    -407.7497403     t=   668686.0
WARNING - Quench  165024  did not converge
Qu     165024 E=  1644866.2357222090 steps=10000 RMS= 0.18603     Markov E=    -407.7498052     t=   668741.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165025  did not converge
Qu     165025 E=   557883.8419375421 steps= 4268 RMS= 0.71156E-02 Markov E=    -407.7498052     t=   668764.6
Qu     165026 E=     -387.7871474062 steps=  857 RMS= 0.85936E-03 Markov E=    -407.7498052     t=   668768.2
Qu     165027 E=     -387.1210813559 steps=  836 RMS= 0.95311E-03 Markov E=    -407.7498052     t=   668771.8
Qu     165028 E=     -387.2521578816 steps=  775 RMS= 0.97196E-03 Markov E=    -407.7498052     t=   668775.0
Qu     165029 E=     -407.7495849339 steps=  451 RMS= 0.83875E-03 Markov E=    -407.7498052     t=   668776.5
Qu     165030 E=     -403.5986543963 steps=  915 RMS= 0.85047E-03 Markov E=    -407.7495849     t=   668780.5
Qu     165031 E=     -407.7497700206 steps=  456 RMS= 0.82616E-03 Markov E=    -407.7495849     t=   668782.0
Qu     165032 E=     -403.5969529397 steps=  707 RMS= 0.96825E-03 Markov E=    -407.7497700     t=   668784.9
Qu     165033 E=     -407.7497861798 steps=  438 RMS= 0.95956E-03 Markov E=    -407.7497700     t=   668786.3
Qu     165034 E=     -403.5224766425 steps=  717 RMS= 0.97624E-03 Markov E=    -407.7497862     t=   668789.1
Qu     165035 E=     -403.5981221314 steps=  768 RMS= 0.72600E-03 Markov E=    -407.7497862     t=   668792.3
Qu     165036 E=     -409.2813754407 steps=  421 RMS= 0.99813E-03 Markov E=    -407.7497862     t=   668793.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165037  did not converge
Qu     165037 E=   706012.0011269151 steps= 7506 RMS= 0.68824E-02 Markov E=    -409.2813754     t=   668833.9
Qu     165038 E=     -398.2265770427 steps=  539 RMS= 0.82594E-03 Markov E=    -409.2813754     t=   668835.9
Qu     165039 E=     -409.3745184090 steps=  973 RMS= 0.82955E-03 Markov E=    -409.2813754     t=   668840.1
Qu     165040 E=     -403.1396622484 steps= 1096 RMS= 0.81395E-03 Markov E=    -409.3745184     t=   668845.1
Qu     165041 E=     -403.1710779657 steps=  529 RMS= 0.92536E-03 Markov E=    -409.3745184     t=   668847.0
Qu     165042 E=     -398.5611050162 steps=  804 RMS= 0.86965E-03 Markov E=    -409.3745184     t=   668850.3
Qu     165043 E=     -403.1857570489 steps=  753 RMS= 0.86007E-03 Markov E=    -409.3745184     t=   668853.4
Qu     165044 E=     -412.1369522084 steps=  412 RMS= 0.82750E-03 Markov E=    -409.3745184     t=   668854.7
Qu     165045 E=     -407.3525498300 steps=  441 RMS= 0.84853E-03 Markov E=    -412.1369522     t=   668856.1
Qu     165046 E=     -412.1369583634 steps=  483 RMS= 0.73045E-03 Markov E=    -412.1369522     t=   668857.7
Qu     165047 E=     -412.1369362980 steps=  351 RMS= 0.95482E-03 Markov E=    -412.1369584     t=   668858.7
Qu     165048 E=     -407.3525318822 steps=  432 RMS= 0.97750E-03 Markov E=    -412.1369363     t=   668860.1
Qu     165049 E=     -387.7621506833 steps=  925 RMS= 0.60727E-03 Markov E=    -412.1369363     t=   668864.0
Qu     165050 E=     -396.2463555650 steps=  464 RMS= 0.93185E-03 Markov E=    -412.1369363     t=   668865.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     165051 E=     -412.1369057317 steps=  381 RMS= 0.97021E-03 Markov E=    -412.1369363     t=   668866.7
Qu     165052 E=     -407.3525380125 steps=  651 RMS= 0.97570E-03 Markov E=    -412.1369057     t=   668869.2
Qu     165053 E=     -402.3703037560 steps=  468 RMS= 0.98583E-03 Markov E=    -412.1369057     t=   668870.7
Qu     165054 E=     -387.8534451354 steps=  853 RMS= 0.89682E-03 Markov E=    -412.1369057     t=   668874.4
Qu     165055 E=     -393.7131099991 steps=  609 RMS= 0.72789E-03 Markov E=    -412.1369057     t=   668876.7
Qu     165056 E=     -407.3653439362 steps=  542 RMS= 0.83832E-03 Markov E=    -412.1369057     t=   668878.5
Qu     165057 E=     -389.4928558051 steps=  501 RMS= 0.92576E-03 Markov E=    -412.1369057     t=   668880.0
Qu     165058 E=     -402.4410975529 steps=  475 RMS= 0.89858E-03 Markov E=    -412.1369057     t=   668881.4
Qu     165059 E=     -407.8387505352 steps=  316 RMS= 0.92157E-03 Markov E=    -412.1369057     t=   668882.2
Qu     165060 E=     -404.6384558996 steps=  560 RMS= 0.72666E-03 Markov E=    -407.8387505     t=   668884.0
Qu     165061 E=     -388.1167378314 steps=  779 RMS= 0.97491E-03 Markov E=    -407.8387505     t=   668886.8
Qu     165062 E=     -396.3382460666 steps=  441 RMS= 0.99549E-03 Markov E=    -407.8387505     t=   668888.1
WARNING - Quench  165063  did not converge
Qu     165063 E=  1740587.3925142430 steps=10000 RMS= 0.33228     Markov E=    -407.8387505     t=   668933.8
Qu     165064 E=     -388.1708828398 steps=  583 RMS= 0.90971E-03 Markov E=    -407.8387505     t=   668935.8
Qu     165065 E=     -395.5408754845 steps=  463 RMS= 0.95743E-03 Markov E=    -407.8387505     t=   668937.1
Qu     165066 E=     -401.5106748351 steps=  443 RMS= 0.97284E-03 Markov E=    -407.8387505     t=   668938.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165067  did not converge
Qu     165067 E=   557931.2807728775 steps= 6478 RMS= 0.29832E-01 Markov E=    -407.8387505     t=   668967.9
Qu     165068 E=     -407.8387643293 steps=  240 RMS= 0.85835E-03 Markov E=    -407.8387505     t=   668968.5
Qu     165069 E=     -403.9518552041 steps=  428 RMS= 0.93071E-03 Markov E=    -407.8387643     t=   668969.7
Qu     165070 E=     -389.7545171910 steps=  669 RMS= 0.75163E-03 Markov E=    -407.8387643     t=   668972.0
Qu     165071 E=     -398.3926853108 steps=  391 RMS= 0.81931E-03 Markov E=    -407.8387643     t=   668973.0
Qu     165072 E=     -399.8201755265 steps=  519 RMS= 0.78010E-03 Markov E=    -407.8387643     t=   668974.7
Qu     165073 E=     2086.2562489191 steps=  555 RMS= 0.80390E-03 Markov E=    -407.8387643     t=   668976.4
Qu     165074 E=     -407.8387940313 steps=  343 RMS= 0.86459E-03 Markov E=    -407.8387643     t=   668977.3
Qu     165075 E=     -398.3926403467 steps=  348 RMS= 0.87484E-03 Markov E=    -407.8387940     t=   668978.3
Qu     165076 E=     -407.8387828654 steps=  727 RMS= 0.93070E-03 Markov E=    -407.8387940     t=   668980.9
Qu     165077 E=     -399.6701081556 steps=  518 RMS= 0.89005E-03 Markov E=    -407.8387829     t=   668982.5
WARNING - Quench  165078  did not converge
Qu     165078 E=  1004200.6417662920 steps=10000 RMS=  3.1553     Markov E=    -407.8387829     t=   669028.7
Qu     165079 E=     -392.2188265340 steps=  745 RMS= 0.86071E-03 Markov E=    -407.8387829     t=   669031.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165080  did not converge
Qu     165080 E=   550466.4436512908 steps= 6684 RMS= 0.53213E-02 Markov E=    -407.8387829     t=   669060.9
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
 AMIDE BOND CHECK FAILED - discarding structure
Qu     165081 E=     -404.8156921816 steps=  391 RMS= 0.97936E-03 Markov E=    -407.8387829     t=   669062.0
Qu     165082 E=     -403.9518626345 steps=  400 RMS= 0.93054E-03 Markov E=    -407.8387829     t=   669063.1
Qu     165083 E=     -392.7072647077 steps=  614 RMS= 0.81959E-03 Markov E=    -407.8387829     t=   669065.1
Qu     165084 E=     -407.8387644410 steps=  388 RMS= 0.93335E-03 Markov E=    -407.8387829     t=   669066.2
Qu     165085 E=     -395.1724735552 steps=  528 RMS= 0.67757E-03 Markov E=    -407.8387644     t=   669067.8
Qu     165086 E=     -404.3055751837 steps=  480 RMS= 0.91635E-03 Markov E=    -407.8387644     t=   669069.2
Qu     165087 E=     -404.6583942653 steps=  536 RMS= 0.99513E-03 Markov E=    -407.8387644     t=   669071.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165088  did not converge
Qu     165088 E=   401913.0410982637 steps= 6880 RMS= 0.58986E-02 Markov E=    -407.8387644     t=   669102.5
Qu     165089 E=     -407.8387596247 steps=  327 RMS= 0.99142E-03 Markov E=    -407.8387644     t=   669103.3
Qu     165090 E=     -395.2732092888 steps=  765 RMS= 0.76736E-03 Markov E=    -407.8387596     t=   669106.1
Qu     165091 E=     -404.3056439360 steps=  457 RMS= 0.76902E-03 Markov E=    -407.8387596     t=   669107.4
Qu     165092 E=     -385.3544806431 steps=  766 RMS= 0.94566E-03 Markov E=    -407.8387596     t=   669110.1
Qu     165093 E=     -406.3287484567 steps=  496 RMS= 0.93694E-03 Markov E=    -407.8387596     t=   669111.6
Qu     165094 E=     -406.5355321544 steps=  671 RMS= 0.70909E-03 Markov E=    -406.3287485     t=   669113.9
Qu     165095 E=     -387.4397326716 steps=  760 RMS= 0.72950E-03 Markov E=    -406.5355322     t=   669116.6
Qu     165096 E=     -375.5753860520 steps=  829 RMS= 0.94911E-03 Markov E=    -406.5355322     t=   669119.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165097  did not converge
Qu     165097 E=   418165.4027496342 steps= 8085 RMS= 0.11477E-01 Markov E=    -406.5355322     t=   669156.8
Qu     165098 E=     -393.9571472735 steps=  830 RMS= 0.95959E-03 Markov E=    -406.5355322     t=   669159.7
Qu     165099 E=     -394.4485056989 steps=  641 RMS= 0.85699E-03 Markov E=    -406.5355322     t=   669161.9
Qu     165100 E=     -390.7668845126 steps=  692 RMS= 0.95625E-03 Markov E=    -406.5355322     t=   669164.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     165101 E=     -402.5479887706 steps=  416 RMS= 0.66765E-03 Markov E=    -406.5355322     t=   669165.5
Qu     165102 E=     -402.5479894751 steps=  510 RMS= 0.89411E-03 Markov E=    -406.5355322     t=   669167.1
Qu     165103 E=     -403.1900951786 steps=  407 RMS= 0.96610E-03 Markov E=    -406.5355322     t=   669168.2
Qu     165104 E=     -402.1726887711 steps= 1040 RMS= 0.55327E-03 Markov E=    -406.5355322     t=   669172.0
Qu     165105 E=     -395.3137685173 steps=  510 RMS= 0.84154E-03 Markov E=    -406.5355322     t=   669173.5
WARNING - Quench  165106  did not converge
Qu     165106 E=  1014861.4043480000 steps=10000 RMS= 0.56172     Markov E=    -406.5355322     t=   669219.6
Qu     165107 E=     -385.7897944828 steps=  523 RMS= 0.65722E-03 Markov E=    -406.5355322     t=   669221.2
Qu     165108 E=     -397.8825058149 steps=  395 RMS= 0.90803E-03 Markov E=    -406.5355322     t=   669222.3
Qu     165109 E=     -407.1511399511 steps=  394 RMS= 0.98255E-03 Markov E=    -406.5355322     t=   669223.4
Qu     165110 E=     -407.1511166646 steps=  382 RMS= 0.85634E-03 Markov E=    -407.1511400     t=   669224.5
Qu     165111 E=     -387.9911175799 steps=  548 RMS= 0.90644E-03 Markov E=    -407.1511167     t=   669226.2
Qu     165112 E=     -403.8814872122 steps=  664 RMS= 0.83372E-03 Markov E=    -407.1511167     t=   669228.5
Qu     165113 E=     -398.6273113082 steps=  696 RMS= 0.93167E-03 Markov E=    -407.1511167     t=   669230.9
Qu     165114 E=     -397.6591211326 steps=  422 RMS= 0.99809E-03 Markov E=    -407.1511167     t=   669232.2
Qu     165115 E=     -404.5352609625 steps=  435 RMS= 0.98660E-03 Markov E=    -407.1511167     t=   669233.5
Qu     165116 E=     -403.9055757909 steps=  681 RMS= 0.92116E-03 Markov E=    -407.1511167     t=   669235.8
Qu     165117 E=     -403.9010494511 steps=  744 RMS= 0.89893E-03 Markov E=    -407.1511167     t=   669238.4
Qu     165118 E=     -397.5560327302 steps=  676 RMS= 0.93827E-03 Markov E=    -407.1511167     t=   669240.8
Qu     165119 E=     -403.9055827652 steps=  661 RMS= 0.87930E-03 Markov E=    -407.1511167     t=   669243.0
Qu     165120 E=     -407.1511557781 steps=  391 RMS= 0.95912E-03 Markov E=    -407.1511167     t=   669244.1
Qu     165121 E=     -407.1511472751 steps=  333 RMS= 0.98398E-03 Markov E=    -407.1511558     t=   669245.0
Qu     165122 E=     -382.0424460353 steps=  437 RMS= 0.89650E-03 Markov E=    -407.1511473     t=   669246.3
Qu     165123 E=     -360.6339552391 steps=  691 RMS= 0.99956E-03 Markov E=    -407.1511473     t=   669248.7
Qu     165124 E=     -407.1511382883 steps=  311 RMS= 0.89495E-03 Markov E=    -407.1511473     t=   669249.4
Qu     165125 E=     -397.8824496285 steps=  381 RMS= 0.94662E-03 Markov E=    -407.1511383     t=   669250.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165126  did not converge
Qu     165126 E=     -376.6444071911 steps=  996 RMS= 0.12474E-01 Markov E=    -407.1511383     t=   669254.3
Qu     165127 E=     -394.4481765215 steps=  481 RMS= 0.91009E-03 Markov E=    -407.1511383     t=   669255.7
Qu     165128 E=     -403.8816816686 steps=  605 RMS= 0.92145E-03 Markov E=    -407.1511383     t=   669257.7
Qu     165129 E=     -391.3942349205 steps=  957 RMS= 0.97616E-03 Markov E=    -407.1511383     t=   669261.3
Qu     165130 E=     -407.1511608782 steps=  460 RMS= 0.91738E-03 Markov E=    -407.1511383     t=   669262.7
Qu     165131 E=     -407.0267401735 steps=  560 RMS= 0.95311E-03 Markov E=    -407.1511609     t=   669264.5
Qu     165132 E=     -407.1511530167 steps=  368 RMS= 0.95211E-03 Markov E=    -407.0267402     t=   669265.5
Qu     165133 E=     -388.3741034227 steps=  529 RMS= 0.77169E-03 Markov E=    -407.1511530     t=   669267.1
Qu     165134 E=     -392.3436531715 steps=  551 RMS= 0.92862E-03 Markov E=    -407.1511530     t=   669268.9
Qu     165135 E=     -394.0163530483 steps=  721 RMS= 0.75569E-03 Markov E=    -407.1511530     t=   669271.4
Qu     165136 E=     -404.2359492054 steps=  403 RMS= 0.99834E-03 Markov E=    -407.1511530     t=   669272.5
Qu     165137 E=     -402.6097706977 steps=  407 RMS= 0.96070E-03 Markov E=    -407.1511530     t=   669273.7
Qu     165138 E=     -399.3672505520 steps=  725 RMS= 0.64628E-03 Markov E=    -407.1511530     t=   669276.3
WARNING - Quench  165139  did not converge
Qu     165139 E=   968116.7146622523 steps=10000 RMS=  4.4045     Markov E=    -407.1511530     t=   669322.7
Qu     165140 E=     -407.1511457039 steps=  342 RMS= 0.93145E-03 Markov E=    -407.1511530     t=   669323.6
Qu     165141 E=     -392.4302206116 steps=  636 RMS= 0.99435E-03 Markov E=    -407.1511457     t=   669325.7
Qu     165142 E=     -407.6351987173 steps=  433 RMS= 0.99655E-03 Markov E=    -407.1511457     t=   669327.0
Qu     165143 E=     -380.7483488947 steps=  661 RMS= 0.82175E-03 Markov E=    -407.6351987     t=   669329.2
Qu     165144 E=     -407.6352033424 steps=  370 RMS= 0.71250E-03 Markov E=    -407.6351987     t=   669330.2
Qu     165145 E=     -399.9126844995 steps=  607 RMS= 0.98754E-03 Markov E=    -407.6352033     t=   669332.2
Qu     165146 E=     -399.3672346365 steps=  616 RMS= 0.74323E-03 Markov E=    -407.6352033     t=   669334.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165147  did not converge
Qu     165147 E=     -388.7955727609 steps=  991 RMS= 0.28410E-02 Markov E=    -407.6352033     t=   669338.1
Qu     165148 E=     -384.2480512771 steps=  688 RMS= 0.71169E-03 Markov E=    -407.6352033     t=   669340.5
Qu     165149 E=     -380.3827864011 steps=  371 RMS= 0.96878E-03 Markov E=    -407.6352033     t=   669341.5
Qu     165150 E=     -405.4277962858 steps=  552 RMS= 0.94913E-03 Markov E=    -407.6352033     t=   669343.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     165151 E=     -411.0948657007 steps=  521 RMS= 0.93372E-03 Markov E=    -407.6352033     t=   669344.9
Qu     165152 E=     -411.0948423020 steps=  882 RMS= 0.80433E-03 Markov E=    -411.0948657     t=   669348.1
Qu     165153 E=     -394.5846733238 steps=  631 RMS= 0.84431E-03 Markov E=    -411.0948423     t=   669350.3
Qu     165154 E=     3308.7527857496 steps=  679 RMS= 0.98594E-03 Markov E=    -411.0948423     t=   669352.6
Qu     165155 E=     -400.7738355422 steps=  498 RMS= 0.77668E-03 Markov E=    -411.0948423     t=   669354.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165156  did not converge
Qu     165156 E=     -411.5205242478 steps=  984 RMS= 0.46677E-02 Markov E=    -411.0948423     t=   669357.9
Qu     165157 E=     -411.4906484393 steps=  510 RMS= 0.88191E-03 Markov E=    -411.5205242     t=   669359.5
Qu     165158 E=     -411.4906587965 steps=  506 RMS= 0.95248E-03 Markov E=    -411.4906484     t=   669361.1
Qu     165159 E=     -402.6097537814 steps=  402 RMS= 0.92035E-03 Markov E=    -411.4906588     t=   669362.2
Qu     165160 E=     -377.6799790125 steps=  957 RMS= 0.95143E-03 Markov E=    -411.4906588     t=   669365.7
Qu     165161 E=     -378.7876013632 steps=  792 RMS= 0.93064E-03 Markov E=    -411.4906588     t=   669368.5
Qu     165162 E=     -406.5970698190 steps=  757 RMS= 0.87520E-03 Markov E=    -411.4906588     t=   669371.1
Qu     165163 E=     -406.5922391933 steps=  623 RMS= 0.90036E-03 Markov E=    -411.4906588     t=   669373.2
Qu     165164 E=     -392.0384121266 steps=  547 RMS= 0.79343E-03 Markov E=    -411.4906588     t=   669374.9
Qu     165165 E=     -392.1867695405 steps=  726 RMS= 0.95831E-03 Markov E=    -411.4906588     t=   669377.5
Qu     165166 E=     -411.4833127570 steps=  772 RMS= 0.78555E-03 Markov E=    -411.4906588     t=   669380.1
Qu     165167 E=     -406.5922344373 steps=  501 RMS= 0.93227E-03 Markov E=    -411.4833128     t=   669381.7
Qu     165168 E=     -411.0947923025 steps=  516 RMS= 0.97070E-03 Markov E=    -411.4833128     t=   669383.3
Qu     165169 E=     -411.1317202731 steps=  745 RMS= 0.88791E-03 Markov E=    -411.0947923     t=   669385.9
Qu     165170 E=     -380.9803354625 steps=  846 RMS= 0.85605E-03 Markov E=    -411.1317203     t=   669388.8
Qu     165171 E=     -394.3485003612 steps=  738 RMS= 0.93691E-03 Markov E=    -411.1317203     t=   669391.4
Qu     165172 E=     -411.1170895270 steps=  873 RMS= 0.93677E-03 Markov E=    -411.1317203     t=   669394.6
Qu     165173 E=     -406.2528434421 steps=  682 RMS= 0.89852E-03 Markov E=    -411.1170895     t=   669396.9
Qu     165174 E=     -409.7275296104 steps=  348 RMS= 0.92523E-03 Markov E=    -411.1170895     t=   669397.8
Qu     165175 E=     -406.5925010136 steps=  615 RMS= 0.90121E-03 Markov E=    -411.1170895     t=   669399.8
Qu     165176 E=     -383.8635768066 steps=  532 RMS= 0.81564E-03 Markov E=    -411.1170895     t=   669401.5
Qu     165177 E=     -402.9613946237 steps=  726 RMS= 0.78378E-03 Markov E=    -411.1170895     t=   669404.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165178  did not converge
Qu     165178 E=  1014865.2633208400 steps= 7777 RMS= 0.26930E-01 Markov E=    -411.1170895     t=   669439.9
Qu     165179 E=     2156.8498460342 steps=  557 RMS= 0.98530E-03 Markov E=    -411.1170895     t=   669441.6
Qu     165180 E=     -411.0948636305 steps=  681 RMS= 0.95446E-03 Markov E=    -411.1170895     t=   669444.0
Qu     165181 E=     -411.0948741139 steps=  388 RMS= 0.97645E-03 Markov E=    -411.0948636     t=   669445.1
Qu     165182 E=     -389.0338378870 steps=  669 RMS= 0.99063E-03 Markov E=    -411.0948741     t=   669447.3
Qu     165183 E=     -406.2528430625 steps=  407 RMS= 0.87840E-03 Markov E=    -411.0948741     t=   669448.5
Qu     165184 E=     -382.5130965740 steps=  578 RMS= 0.86884E-03 Markov E=    -411.0948741     t=   669450.4
Qu     165185 E=     -411.0948448782 steps=  384 RMS= 0.87360E-03 Markov E=    -411.0948741     t=   669451.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165186  did not converge
Qu     165186 E=     -363.2327556998 steps=  989 RMS= 0.20568E-01 Markov E=    -411.0948449     t=   669455.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165187  did not converge
Qu     165187 E=   550040.7124094677 steps= 4514 RMS= 0.10510E-01 Markov E=    -411.0948449     t=   669475.0
Qu     165188 E=     -401.5576302338 steps=  610 RMS= 0.91310E-03 Markov E=    -411.0948449     t=   669477.0
Qu     165189 E=     -391.0200417445 steps=  609 RMS= 0.62963E-03 Markov E=    -411.0948449     t=   669479.1
Qu     165190 E=     -411.0948605599 steps=  507 RMS= 0.99331E-03 Markov E=    -411.0948449     t=   669480.6
Qu     165191 E=     -411.2266602035 steps=  710 RMS= 0.94564E-03 Markov E=    -411.0948606     t=   669483.0
Qu     165192 E=     -377.8543833677 steps=  773 RMS= 0.72724E-03 Markov E=    -411.2266602     t=   669485.8
Qu     165193 E=     -411.0948707699 steps=  450 RMS= 0.93540E-03 Markov E=    -411.2266602     t=   669487.1
Qu     165194 E=     -400.6761770076 steps=  780 RMS= 0.76937E-03 Markov E=    -411.0948708     t=   669489.9
Qu     165195 E=     -411.0948301183 steps=  414 RMS= 0.99266E-03 Markov E=    -411.0948708     t=   669491.1
Qu     165196 E=     -402.3802712930 steps=  453 RMS= 0.98891E-03 Markov E=    -411.0948301     t=   669492.4
Qu     165197 E=     -398.0919882282 steps=  609 RMS= 0.94536E-03 Markov E=    -411.0948301     t=   669494.3
Qu     165198 E=     -404.5334407096 steps=  783 RMS= 0.93429E-03 Markov E=    -411.0948301     t=   669497.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165199  did not converge
Qu     165199 E=     -375.2004715628 steps=  997 RMS= 0.29099E-01 Markov E=    -411.0948301     t=   669500.8
Qu     165200 E=     -387.8839697327 steps=  517 RMS= 0.85761E-03 Markov E=    -411.0948301     t=   669502.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     165201 E=     -398.6600305849 steps=  677 RMS= 0.99777E-03 Markov E=    -411.0948301     t=   669504.8
Qu     165202 E=     -411.0948778322 steps=  529 RMS= 0.85626E-03 Markov E=    -411.0948301     t=   669506.5
Qu     165203 E=     -406.2528475951 steps=  434 RMS= 0.85152E-03 Markov E=    -411.0948778     t=   669507.7
Qu     165204 E=     -406.2528565817 steps=  423 RMS= 0.78684E-03 Markov E=    -411.0948778     t=   669509.0
Qu     165205 E=     -401.1412801896 steps=  578 RMS= 0.94263E-03 Markov E=    -411.0948778     t=   669510.8
Qu     165206 E=     -387.8232501475 steps=  750 RMS= 0.81829E-03 Markov E=    -411.0948778     t=   669513.4
Qu     165207 E=     -396.3658270313 steps=  468 RMS= 0.89360E-03 Markov E=    -411.0948778     t=   669514.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165208  did not converge
Qu     165208 E=  1488110.5453860040 steps= 7196 RMS= 0.32890E-01 Markov E=    -411.0948778     t=   669547.4
Qu     165209 E=     -411.0948658029 steps=  392 RMS= 0.81373E-03 Markov E=    -411.0948778     t=   669548.5
Qu     165210 E=     -411.0948703012 steps=  432 RMS= 0.91964E-03 Markov E=    -411.0948658     t=   669549.8
Qu     165211 E=     -401.6784332590 steps=  465 RMS= 0.91339E-03 Markov E=    -411.0948703     t=   669551.1
Qu     165212 E=     -406.5922336067 steps=  460 RMS= 0.97383E-03 Markov E=    -411.0948703     t=   669552.5
Qu     165213 E=     -406.5922379957 steps=  515 RMS= 0.93848E-03 Markov E=    -411.0948703     t=   669554.1
Qu     165214 E=     -401.1410298786 steps=  425 RMS= 0.99246E-03 Markov E=    -411.0948703     t=   669555.3
Qu     165215 E=     -392.4104700980 steps=  598 RMS= 0.99002E-03 Markov E=    -411.0948703     t=   669557.2
Qu     165216 E=     -409.3241205714 steps=  506 RMS= 0.75481E-03 Markov E=    -411.0948703     t=   669558.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165217  did not converge
Qu     165217 E=   419331.5551909484 steps= 7628 RMS= 0.26711E-01 Markov E=    -411.0948703     t=   669593.0
Qu     165218 E=     -401.1410208037 steps=  329 RMS= 0.86817E-03 Markov E=    -411.0948703     t=   669593.9
Qu     165219 E=     -399.1197980168 steps=  433 RMS= 0.88631E-03 Markov E=    -411.0948703     t=   669595.1
Qu     165220 E=     -406.2528552411 steps=  531 RMS= 0.98725E-03 Markov E=    -411.0948703     t=   669596.8
Qu     165221 E=     -397.7346808486 steps=  579 RMS= 0.93859E-03 Markov E=    -411.0948703     t=   669598.7
Qu     165222 E=     -406.3515021566 steps=  650 RMS= 0.95656E-03 Markov E=    -411.0948703     t=   669600.8
Qu     165223 E=     -406.2528434392 steps=  378 RMS= 0.92935E-03 Markov E=    -411.0948703     t=   669601.9
Qu     165224 E=     -411.0948662556 steps=  732 RMS= 0.69987E-03 Markov E=    -411.0948703     t=   669604.5
Qu     165225 E=     -406.2299327372 steps=  687 RMS= 0.71347E-03 Markov E=    -411.0948663     t=   669606.8
Qu     165226 E=     -388.0276183820 steps=  652 RMS= 0.87259E-03 Markov E=    -411.0948663     t=   669609.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165227  did not converge
Qu     165227 E=   407363.4087965591 steps= 5404 RMS= 0.45751E-02 Markov E=    -411.0948663     t=   669633.8
Qu     165228 E=     -411.0948628371 steps=  361 RMS= 0.99215E-03 Markov E=    -411.0948663     t=   669634.8
Qu     165229 E=     -405.6190270514 steps=  717 RMS= 0.76389E-03 Markov E=    -411.0948628     t=   669637.2
Qu     165230 E=     -391.0137753921 steps=  786 RMS= 0.72823E-03 Markov E=    -411.0948628     t=   669640.0
Qu     165231 E=     -406.5922495143 steps=  510 RMS= 0.88531E-03 Markov E=    -411.0948628     t=   669641.6
Qu     165232 E=     -401.0633232002 steps=  870 RMS= 0.72329E-03 Markov E=    -411.0948628     t=   669644.8
Qu     165233 E=     -411.1331713292 steps=  793 RMS= 0.80014E-03 Markov E=    -411.0948628     t=   669647.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165234  did not converge
Qu     165234 E=     -396.8523885661 steps=  997 RMS= 0.11376E-01 Markov E=    -411.1331713     t=   669651.6
Qu     165235 E=     -399.4261133102 steps=  792 RMS= 0.77755E-03 Markov E=    -411.1331713     t=   669654.4
Qu     165236 E=     -406.2528334799 steps=  410 RMS= 0.83626E-03 Markov E=    -411.1331713     t=   669655.5
Qu     165237 E=     -394.5847148375 steps=  467 RMS= 0.76601E-03 Markov E=    -406.2528335     t=   669657.0
Qu     165238 E=     -401.1410350284 steps=  455 RMS= 0.91867E-03 Markov E=    -406.2528335     t=   669658.3
Qu     165239 E=     -384.6125579918 steps=  713 RMS= 0.93026E-03 Markov E=    -406.2528335     t=   669660.7
Qu     165240 E=     -406.5922389909 steps=  515 RMS= 0.96238E-03 Markov E=    -406.2528335     t=   669662.3
Qu     165241 E=     -411.4906815061 steps=  512 RMS= 0.99236E-03 Markov E=    -406.5922390     t=   669663.9
Qu     165242 E=     -395.8169728134 steps=  659 RMS= 0.80900E-03 Markov E=    -411.4906815     t=   669666.1
Qu     165243 E=     -395.0346060204 steps=  708 RMS= 0.95770E-03 Markov E=    -411.4906815     t=   669668.5
Qu     165244 E=     -411.5361448298 steps=  873 RMS= 0.63609E-03 Markov E=    -411.4906815     t=   669671.8
Qu     165245 E=     -385.6263370866 steps=  728 RMS= 0.95542E-03 Markov E=    -411.5361448     t=   669674.3
Qu     165246 E=     -392.0967153322 steps=  532 RMS= 0.86638E-03 Markov E=    -411.5361448     t=   669675.9
Qu     165247 E=     -406.5922438807 steps=  463 RMS= 0.83664E-03 Markov E=    -411.5361448     t=   669677.3
Qu     165248 E=     -401.2389416317 steps=  675 RMS= 0.97017E-03 Markov E=    -411.5361448     t=   669679.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165249  did not converge
Qu     165249 E=   971913.3277109567 steps= 7527 RMS= 0.27671E-01 Markov E=    -411.5361448     t=   669713.7
Qu     165250 E=     -411.4906765815 steps=  372 RMS= 0.85899E-03 Markov E=    -411.5361448     t=   669714.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     165251 E=     -406.6179708473 steps=  452 RMS= 0.99470E-03 Markov E=    -411.4906766     t=   669716.1
Qu     165252 E=     -406.5922402868 steps=  426 RMS= 0.93817E-03 Markov E=    -411.4906766     t=   669717.3
Qu     165253 E=     -406.5922582478 steps=  508 RMS= 0.87607E-03 Markov E=    -411.4906766     t=   669718.9
Qu     165254 E=     -399.2505662187 steps=  495 RMS= 0.89992E-03 Markov E=    -411.4906766     t=   669720.4
Qu     165255 E=     -411.4906530036 steps=  310 RMS= 0.98841E-03 Markov E=    -411.4906766     t=   669721.2
Qu     165256 E=     -401.5782643256 steps=  708 RMS= 0.91337E-03 Markov E=    -411.4906530     t=   669723.6
Qu     165257 E=     -399.2505237693 steps=  332 RMS= 0.88119E-03 Markov E=    -411.4906530     t=   669724.5
Qu     165258 E=     -388.4821287196 steps=  568 RMS= 0.84182E-03 Markov E=    -411.4906530     t=   669726.3
Qu     165259 E=     2090.6058550300 steps=  646 RMS= 0.96179E-03 Markov E=    -411.4906530     t=   669728.5
Qu     165260 E=     -411.4907042263 steps=  466 RMS= 0.92440E-03 Markov E=    -411.4906530     t=   669729.9
Qu     165261 E=     -390.6764359946 steps=  626 RMS= 0.94179E-03 Markov E=    -411.4907042     t=   669732.0
Qu     165262 E=     -406.5922294951 steps=  418 RMS= 0.99469E-03 Markov E=    -411.4907042     t=   669733.2
Qu     165263 E=     -411.0948533447 steps=  572 RMS= 0.98860E-03 Markov E=    -411.4907042     t=   669735.1
Qu     165264 E=     -399.4492062557 steps=  751 RMS= 0.90714E-03 Markov E=    -411.0948533     t=   669737.8
Qu     165265 E=     -411.0948777511 steps=  767 RMS= 0.82615E-03 Markov E=    -411.0948533     t=   669740.6
Qu     165266 E=     -406.2724968359 steps=  521 RMS= 0.94377E-03 Markov E=    -411.0948778     t=   669742.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165267  did not converge
Qu     165267 E=   557881.1017405754 steps= 7431 RMS= 0.34686E-01 Markov E=    -411.0948778     t=   669776.6
Qu     165268 E=     -406.2528563082 steps=  595 RMS= 0.80992E-03 Markov E=    -411.0948778     t=   669778.6
Qu     165269 E=     -406.2551930873 steps=  447 RMS= 0.92832E-03 Markov E=    -411.0948778     t=   669779.8
Qu     165270 E=     -401.3949645009 steps=  606 RMS= 0.85183E-03 Markov E=    -411.0948778     t=   669781.8
Qu     165271 E=     -399.3418916651 steps=  469 RMS= 0.60887E-03 Markov E=    -411.0948778     t=   669783.2
Qu     165272 E=     -401.5378538163 steps=  828 RMS= 0.70533E-03 Markov E=    -411.0948778     t=   669786.1
Qu     165273 E=     -395.5476565781 steps=  449 RMS= 0.86717E-03 Markov E=    -411.0948778     t=   669787.4
Qu     165274 E=     -411.0948183220 steps=  319 RMS= 0.94977E-03 Markov E=    -411.0948778     t=   669788.3
Qu     165275 E=     -406.2528567995 steps=  433 RMS= 0.87517E-03 Markov E=    -411.0948183     t=   669789.5
Qu     165276 E=     -388.0275259425 steps=  636 RMS= 0.98760E-03 Markov E=    -411.0948183     t=   669791.6
Qu     165277 E=     -411.0947851391 steps=  309 RMS= 0.95104E-03 Markov E=    -411.0948183     t=   669792.4
Qu     165278 E=     -411.0948739267 steps=  431 RMS= 0.89928E-03 Markov E=    -411.0947851     t=   669793.6
Qu     165279 E=     -401.1410014970 steps=  360 RMS= 0.95292E-03 Markov E=    -411.0948739     t=   669794.5
Qu     165280 E=     -411.0948379639 steps=  340 RMS= 0.97236E-03 Markov E=    -411.0948739     t=   669795.4
Qu     165281 E=     -388.2208708885 steps=  652 RMS= 0.79955E-03 Markov E=    -411.0948380     t=   669797.6
Qu     165282 E=     -395.0896086566 steps=  662 RMS= 0.96088E-03 Markov E=    -411.0948380     t=   669799.9
Qu     165283 E=     -411.0948711532 steps=  656 RMS= 0.98707E-03 Markov E=    -411.0948380     t=   669802.1
Qu     165284 E=     -395.2935487928 steps=  553 RMS= 0.99283E-03 Markov E=    -411.0948712     t=   669803.9
Qu     165285 E=     -406.2721869654 steps=  523 RMS= 0.87198E-03 Markov E=    -411.0948712     t=   669805.5
Qu     165286 E=     -411.0948754970 steps=  527 RMS= 0.89169E-03 Markov E=    -411.0948712     t=   669807.2
Qu     165287 E=     -411.1351226984 steps=  731 RMS= 0.87593E-03 Markov E=    -411.0948755     t=   669809.7
Qu     165288 E=     -382.4629002208 steps=  540 RMS= 0.95009E-03 Markov E=    -411.1351227     t=   669811.4
Qu     165289 E=     -383.8528513600 steps=  553 RMS= 0.97578E-03 Markov E=    -411.1351227     t=   669813.2
Qu     165290 E=     -387.1606792797 steps=  479 RMS= 0.79014E-03 Markov E=    -411.1351227     t=   669814.6
Qu     165291 E=     -411.0948746445 steps=  724 RMS= 0.87294E-03 Markov E=    -411.1351227     t=   669817.2
Qu     165292 E=     -411.0948480930 steps=  741 RMS= 0.92972E-03 Markov E=    -411.0948746     t=   669819.8
Qu     165293 E=     -398.0743327515 steps=  503 RMS= 0.83655E-03 Markov E=    -411.0948481     t=   669821.4
Qu     165294 E=     -392.2571218864 steps=  906 RMS= 0.95895E-03 Markov E=    -411.0948481     t=   669824.7
Qu     165295 E=     -411.0948499745 steps=  351 RMS= 0.93726E-03 Markov E=    -411.0948481     t=   669825.6
Qu     165296 E=     -411.0948398717 steps=  345 RMS= 0.99020E-03 Markov E=    -411.0948500     t=   669826.5
Qu     165297 E=     -403.0364450441 steps=  469 RMS= 0.89543E-03 Markov E=    -411.0948399     t=   669827.9
Qu     165298 E=     2087.0727727297 steps=  754 RMS= 0.74631E-03 Markov E=    -411.0948399     t=   669830.6
Qu     165299 E=     -402.9613822869 steps=  419 RMS= 0.98750E-03 Markov E=    -411.0948399     t=   669831.8
Qu     165300 E=     -411.0948683712 steps=  734 RMS= 0.89066E-03 Markov E=    -411.0948399     t=   669834.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     165301 E=     -406.8797841686 steps=  443 RMS= 0.83597E-03 Markov E=    -411.0948684     t=   669835.7
Qu     165302 E=     -400.5337494326 steps=  490 RMS= 0.99828E-03 Markov E=    -411.0948684     t=   669837.2
Qu     165303 E=     -390.1039554897 steps=  829 RMS= 0.62628E-03 Markov E=    -411.0948684     t=   669840.2
Qu     165304 E=     -411.0948544628 steps=  406 RMS= 0.92941E-03 Markov E=    -411.0948684     t=   669841.4
Qu     165305 E=     -398.0736422209 steps=  508 RMS= 0.98662E-03 Markov E=    -411.0948545     t=   669842.9
Qu     165306 E=     -406.2528416621 steps=  400 RMS= 0.98680E-03 Markov E=    -411.0948545     t=   669844.0
Qu     165307 E=     -411.0948974133 steps=  479 RMS= 0.83522E-03 Markov E=    -411.0948545     t=   669845.4
Qu     165308 E=     -380.6377252563 steps=  856 RMS= 0.99119E-03 Markov E=    -411.0948974     t=   669848.6
Qu     165309 E=     -403.6362719025 steps=  483 RMS= 0.98611E-03 Markov E=    -411.0948974     t=   669850.0
Qu     165310 E=     -411.0948514089 steps=  383 RMS= 0.83278E-03 Markov E=    -411.0948974     t=   669851.1
Qu     165311 E=     -398.4127060683 steps=  546 RMS= 0.87987E-03 Markov E=    -411.0948514     t=   669852.8
Qu     165312 E=     -406.2528317524 steps=  401 RMS= 0.92310E-03 Markov E=    -411.0948514     t=   669854.0
Qu     165313 E=     -406.5425702454 steps=  774 RMS= 0.88568E-03 Markov E=    -411.0948514     t=   669856.7
Qu     165314 E=     -411.0948750152 steps=  337 RMS= 0.89166E-03 Markov E=    -411.0948514     t=   669857.6
Qu     165315 E=     -411.0949008775 steps=  596 RMS= 0.87120E-03 Markov E=    -411.0948750     t=   669859.5
Qu     165316 E=     -411.0948504655 steps=  370 RMS= 0.99720E-03 Markov E=    -411.0949009     t=   669860.6
Qu     165317 E=     -411.0948652629 steps=  332 RMS= 0.89517E-03 Markov E=    -411.0948505     t=   669861.4
Qu     165318 E=     -411.0948792652 steps=  467 RMS= 0.95002E-03 Markov E=    -411.0948653     t=   669862.8
Qu     165319 E=     -386.7420575015 steps=  489 RMS= 0.80968E-03 Markov E=    -411.0948793     t=   669864.3
Qu     165320 E=     -406.2528504260 steps=  446 RMS= 0.74405E-03 Markov E=    -411.0948793     t=   669865.6
Qu     165321 E=     -411.0948677755 steps=  369 RMS= 0.81020E-03 Markov E=    -411.0948793     t=   669866.6
Qu     165322 E=     -388.0276145361 steps=  841 RMS= 0.62380E-03 Markov E=    -411.0948678     t=   669869.7
Qu     165323 E=     -392.1991649741 steps=  636 RMS= 0.89557E-03 Markov E=    -411.0948678     t=   669871.9
Qu     165324 E=     -399.3672437961 steps=  460 RMS= 0.95282E-03 Markov E=    -411.0948678     t=   669873.3
Qu     165325 E=     -400.7738450140 steps=  422 RMS= 0.99331E-03 Markov E=    -411.0948678     t=   669874.5
Qu     165326 E=     -406.5922357864 steps=  469 RMS= 0.99651E-03 Markov E=    -411.0948678     t=   669875.9
Qu     165327 E=     -395.4525810881 steps=  426 RMS= 0.76125E-03 Markov E=    -411.0948678     t=   669877.1
Qu     165328 E=     -406.2528440469 steps=  476 RMS= 0.89620E-03 Markov E=    -411.0948678     t=   669878.6
Qu     165329 E=     -411.0948552816 steps=  660 RMS= 0.93048E-03 Markov E=    -411.0948678     t=   669880.8
Qu     165330 E=     -411.0948768220 steps=  604 RMS= 0.81484E-03 Markov E=    -411.0948553     t=   669882.9
WARNING - Quench  165331  did not converge
Qu     165331 E=  1740579.7457359190 steps=10000 RMS=  1.5067     Markov E=    -411.0948768     t=   669929.2
Qu     165332 E=     -411.0948459870 steps=  403 RMS= 0.91517E-03 Markov E=    -411.0948768     t=   669930.4
Qu     165333 E=     -385.6581689580 steps=  729 RMS= 0.75063E-03 Markov E=    -411.0948460     t=   669932.9
Qu     165334 E=     -411.0948400037 steps=  357 RMS= 0.95805E-03 Markov E=    -411.0948460     t=   669933.8
Qu     165335 E=     -384.7194562131 steps=  621 RMS= 0.76670E-03 Markov E=    -411.0948400     t=   669935.9
Qu     165336 E=     -401.3949700900 steps=  495 RMS= 0.97482E-03 Markov E=    -411.0948400     t=   669937.4
Qu     165337 E=     -392.7617109417 steps=  652 RMS= 0.67653E-03 Markov E=    -411.0948400     t=   669939.6
Qu     165338 E=     -406.5961054077 steps=  495 RMS= 0.97336E-03 Markov E=    -411.0948400     t=   669941.1
Qu     165339 E=     -388.3636415544 steps=  763 RMS= 0.74904E-03 Markov E=    -411.0948400     t=   669943.8
WARNING - Quench  165340  did not converge
Qu     165340 E=  2740811.6108828630 steps=10000 RMS=  3.9345     Markov E=    -411.0948400     t=   669990.0
Qu     165341 E=     -411.0949123280 steps=  644 RMS= 0.80742E-03 Markov E=    -411.0948400     t=   669992.2
Qu     165342 E=     -391.6465649605 steps=  722 RMS= 0.85545E-03 Markov E=    -411.0949123     t=   669994.7
Qu     165343 E=     -406.5922518303 steps=  485 RMS= 0.98648E-03 Markov E=    -411.0949123     t=   669996.2
Qu     165344 E=     -386.8077613193 steps=  992 RMS= 0.78948E-03 Markov E=    -411.0949123     t=   669999.9
Qu     165345 E=     -391.6587656921 steps=  613 RMS= 0.99488E-03 Markov E=    -411.0949123     t=   670002.0
Qu     165346 E=     -403.8249702374 steps=  461 RMS= 0.96862E-03 Markov E=    -411.0949123     t=   670003.3
Qu     165347 E=     -406.2551663512 steps=  473 RMS= 0.93551E-03 Markov E=    -411.0949123     t=   670004.7
Qu     165348 E=     2978.0092922038 steps=  816 RMS= 0.81852E-03 Markov E=    -411.0949123     t=   670007.7
Qu     165349 E=     -406.5923870077 steps=  550 RMS= 0.59784E-03 Markov E=    -411.0949123     t=   670009.5
Qu     165350 E=     -406.5922441898 steps=  434 RMS= 0.89650E-03 Markov E=    -406.5923870     t=   670010.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     165351 E=     2113.2744938132 steps=  661 RMS= 0.85962E-03 Markov E=    -406.5922442     t=   670012.9
Qu     165352 E=     -392.6922402567 steps=  768 RMS= 0.92200E-03 Markov E=    -406.5922442     t=   670015.6
Qu     165353 E=     -411.4906803951 steps=  385 RMS= 0.86730E-03 Markov E=    -406.5922442     t=   670016.6
Qu     165354 E=     -389.4592651949 steps=  612 RMS= 0.96129E-03 Markov E=    -411.4906804     t=   670018.6
Qu     165355 E=     -411.4906700617 steps=  439 RMS= 0.97753E-03 Markov E=    -411.4906804     t=   670020.0
Qu     165356 E=     -406.5922290203 steps=  436 RMS= 0.86509E-03 Markov E=    -411.4906701     t=   670021.2
Qu     165357 E=     -388.7616022648 steps=  853 RMS= 0.82031E-03 Markov E=    -411.4906701     t=   670024.4
Qu     165358 E=     -399.7191915975 steps=  678 RMS= 0.95003E-03 Markov E=    -411.4906701     t=   670026.8
Qu     165359 E=     -406.5920360915 steps=  669 RMS= 0.83485E-03 Markov E=    -411.4906701     t=   670029.1
Qu     165360 E=     2097.4970463479 steps=  462 RMS= 0.87528E-03 Markov E=    -411.4906701     t=   670030.4
Qu     165361 E=     -410.8807582643 steps=  387 RMS= 0.93424E-03 Markov E=    -411.4906701     t=   670031.5
Qu     165362 E=     -407.1428854221 steps=  651 RMS= 0.96794E-03 Markov E=    -411.4906701     t=   670033.6
Qu     165363 E=     -406.5922635132 steps=  958 RMS= 0.69730E-03 Markov E=    -411.4906701     t=   670037.3
Qu     165364 E=     -406.5922213731 steps=  451 RMS= 0.97742E-03 Markov E=    -411.4906701     t=   670038.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165365  did not converge
Qu     165365 E=     -376.7246834374 steps=  996 RMS= 0.21016E-01 Markov E=    -411.4906701     t=   670042.5
Qu     165366 E=     -401.6784282733 steps=  464 RMS= 0.86026E-03 Markov E=    -411.4906701     t=   670043.9
Qu     165367 E=     -406.5921308574 steps=  699 RMS= 0.92336E-03 Markov E=    -411.4906701     t=   670046.3
Qu     165368 E=     -406.5922273767 steps=  458 RMS= 0.77485E-03 Markov E=    -411.4906701     t=   670047.6
Qu     165369 E=     -410.8933792221 steps=  347 RMS= 0.90327E-03 Markov E=    -411.4906701     t=   670048.6
Qu     165370 E=     -410.8933881661 steps=  393 RMS= 0.98146E-03 Markov E=    -410.8933792     t=   670049.6
Qu     165371 E=     -406.9017717886 steps=  654 RMS= 0.90989E-03 Markov E=    -410.8933882     t=   670051.9
Qu     165372 E=     -391.4980059064 steps=  554 RMS= 0.99676E-03 Markov E=    -410.8933882     t=   670053.7
Qu     165373 E=     -406.9017799397 steps=  566 RMS= 0.90267E-03 Markov E=    -410.8933882     t=   670055.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165374  did not converge
Qu     165374 E=  1014866.7513599110 steps= 7318 RMS= 0.45546E-01 Markov E=    -410.8933882     t=   670089.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165375  did not converge
Qu     165375 E=   407363.9841590928 steps= 7220 RMS= 0.30570E-02 Markov E=    -410.8933882     t=   670122.4
Qu     165376 E=     -410.8933935502 steps=  392 RMS= 0.98607E-03 Markov E=    -410.8933882     t=   670123.5
Qu     165377 E=     -410.8934003439 steps=  369 RMS= 0.88808E-03 Markov E=    -410.8933936     t=   670124.5
Qu     165378 E=   161535.5780130665 steps= 4914 RMS= 0.85756E-03 Markov E=    -410.8934003     t=   670146.6
Qu     165379 E=     2100.7964771961 steps=  804 RMS= 0.90495E-03 Markov E=    -410.8934003     t=   670149.6
Qu     165380 E=     -406.9017566794 steps=  421 RMS= 0.99616E-03 Markov E=    -410.8934003     t=   670150.8
Qu     165381 E=     -406.9190241906 steps=  661 RMS= 0.59583E-03 Markov E=    -410.8934003     t=   670153.1
Qu     165382 E=     -381.5810463970 steps=  867 RMS= 0.93754E-03 Markov E=    -410.8934003     t=   670156.3
Qu     165383 E=     -406.9017843172 steps=  555 RMS= 0.82211E-03 Markov E=    -410.8934003     t=   670158.1
Qu     165384 E=     -399.3500261746 steps=  638 RMS= 0.74327E-03 Markov E=    -410.8934003     t=   670160.2
WARNING - Quench  165385  did not converge
Qu     165385 E=  1644855.0572787470 steps=10000 RMS=  10.115     Markov E=    -410.8934003     t=   670206.4
Qu     165386 E=     -406.9017544524 steps=  699 RMS= 0.71460E-03 Markov E=    -410.8934003     t=   670208.8
Qu     165387 E=     -388.8902983162 steps=  856 RMS= 0.57422E-03 Markov E=    -410.8934003     t=   670212.0
Qu     165388 E=     -392.9932510284 steps=  994 RMS= 0.86395E-03 Markov E=    -410.8934003     t=   670215.7
Qu     165389 E=     -409.3996550613 steps=  584 RMS= 0.91604E-03 Markov E=    -410.8934003     t=   670217.6
Qu     165390 E=     -410.8933828546 steps=  330 RMS= 0.76039E-03 Markov E=    -410.8934003     t=   670218.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165391  did not converge
Qu     165391 E=   550038.5448211456 steps= 8388 RMS= 0.42931E-01 Markov E=    -410.8933829     t=   670256.4
Qu     165392 E=     -394.3927562901 steps=  540 RMS= 0.85486E-03 Markov E=    -410.8933829     t=   670258.0
Qu     165393 E=     -411.4906321279 steps=  379 RMS= 0.81753E-03 Markov E=    -410.8933829     t=   670259.1
Qu     165394 E=     -403.2797998105 steps=  686 RMS= 0.92632E-03 Markov E=    -411.4906321     t=   670261.5
Qu     165395 E=     -406.6003329982 steps=  586 RMS= 0.78224E-03 Markov E=    -411.4906321     t=   670263.3
Qu     165396 E=     -411.6012487383 steps=  768 RMS= 0.80749E-03 Markov E=    -411.4906321     t=   670266.1
Qu     165397 E=     -389.1412058042 steps=  726 RMS= 0.97487E-03 Markov E=    -411.6012487     t=   670268.6
Qu     165398 E=     -406.5922390622 steps=  474 RMS= 0.99333E-03 Markov E=    -411.6012487     t=   670270.1
Qu     165399 E=     -404.2359456317 steps=  377 RMS= 0.88254E-03 Markov E=    -411.6012487     t=   670271.1
Qu     165400 E=     -388.3123026617 steps=  422 RMS= 0.88518E-03 Markov E=    -411.6012487     t=   670272.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     165401 E=     -411.4906720837 steps=  348 RMS= 0.92267E-03 Markov E=    -411.6012487     t=   670273.2
Qu     165402 E=     -411.4907022521 steps=  778 RMS= 0.82022E-03 Markov E=    -411.6012487     t=   670276.0
Qu     165403 E=     -406.5922432250 steps=  469 RMS= 0.91403E-03 Markov E=    -411.4907023     t=   670277.4
Qu     165404 E=     -394.3403379013 steps=  637 RMS= 0.71551E-03 Markov E=    -411.4907023     t=   670279.5
Qu     165405 E=     -386.3733352121 steps=  996 RMS= 0.95018E-03 Markov E=    -411.4907023     t=   670283.2
Qu     165406 E=     -395.8258984114 steps=  679 RMS= 0.95486E-03 Markov E=    -411.4907023     t=   670285.5
Qu     165407 E=     -406.5922544324 steps=  493 RMS= 0.80507E-03 Markov E=    -411.4907023     t=   670287.0
Qu     165408 E=     -406.5922342642 steps=  409 RMS= 0.98325E-03 Markov E=    -411.4907023     t=   670288.2
Qu     165409 E=     -406.6215403041 steps=  866 RMS= 0.87220E-03 Markov E=    -411.4907023     t=   670291.4
Qu     165410 E=     -394.1570205040 steps=  572 RMS= 0.90375E-03 Markov E=    -411.4907023     t=   670293.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165411  did not converge
Qu     165411 E=  1644852.3544173160 steps= 4780 RMS= 0.24164E-01 Markov E=    -411.4907023     t=   670315.2
Qu     165412 E=     -399.2505376706 steps=  356 RMS= 0.62737E-03 Markov E=    -411.4907023     t=   670316.2
Qu     165413 E=     -411.4995669644 steps=  363 RMS= 0.84781E-03 Markov E=    -411.4907023     t=   670317.1
Qu     165414 E=     -400.6983441470 steps=  810 RMS= 0.99587E-03 Markov E=    -411.4995670     t=   670320.1
Qu     165415 E=     -396.7322372984 steps=  895 RMS= 0.79816E-03 Markov E=    -411.4995670     t=   670323.4
Qu     165416 E=     -406.5922342827 steps=  458 RMS= 0.96313E-03 Markov E=    -411.4995670     t=   670324.7
Qu     165417 E=     -411.4906672223 steps=  311 RMS= 0.90928E-03 Markov E=    -411.4995670     t=   670325.5
Qu     165418 E=     -406.6179559186 steps=  471 RMS= 0.98485E-03 Markov E=    -411.4906672     t=   670326.9
Qu     165419 E=     -384.5648205020 steps=  934 RMS= 0.85889E-03 Markov E=    -411.4906672     t=   670330.2
Qu     165420 E=     -406.6003762825 steps=  820 RMS= 0.98468E-03 Markov E=    -411.4906672     t=   670333.2
Qu     165421 E=     -389.6410028547 steps=  668 RMS= 0.81818E-03 Markov E=    -411.4906672     t=   670335.4
Qu     165422 E=     -370.3283702994 steps=  602 RMS= 0.94384E-03 Markov E=    -411.4906672     t=   670337.4
Qu     165423 E=     -406.5922358405 steps=  453 RMS= 0.99783E-03 Markov E=    -411.4906672     t=   670338.8
Qu     165424 E=     -394.0289105287 steps=  477 RMS= 0.86917E-03 Markov E=    -411.4906672     t=   670340.2
Qu     165425 E=     -388.1780746528 steps=  837 RMS= 0.93109E-03 Markov E=    -411.4906672     t=   670343.2
Qu     165426 E=     -395.8454083472 steps=  684 RMS= 0.88503E-03 Markov E=    -411.4906672     t=   670345.4
Qu     165427 E=     -397.6655885849 steps=  445 RMS= 0.89304E-03 Markov E=    -411.4906672     t=   670346.7
Qu     165428 E=     -394.0756983835 steps=  467 RMS= 0.89599E-03 Markov E=    -411.4906672     t=   670348.1
Qu     165429 E=     -391.8398767194 steps=  441 RMS= 0.91338E-03 Markov E=    -411.4906672     t=   670349.4
Qu     165430 E=     -411.4906723206 steps=  592 RMS= 0.95017E-03 Markov E=    -411.4906672     t=   670351.4
Qu     165431 E=     -411.4906725395 steps=  366 RMS= 0.96452E-03 Markov E=    -411.4906723     t=   670352.4
Qu     165432 E=     -396.0364302156 steps=  398 RMS= 0.97544E-03 Markov E=    -411.4906725     t=   670353.5
Qu     165433 E=     -400.6983281681 steps=  687 RMS= 0.88610E-03 Markov E=    -411.4906725     t=   670355.9
Qu     165434 E=     -406.5922397903 steps=  597 RMS= 0.91878E-03 Markov E=    -411.4906725     t=   670357.9
Qu     165435 E=     -399.2505577896 steps=  401 RMS= 0.85310E-03 Markov E=    -411.4906725     t=   670359.0
Qu     165436 E=     -410.8933969438 steps=  404 RMS= 0.93886E-03 Markov E=    -411.4906725     t=   670360.1
Qu     165437 E=     -399.8690226367 steps=  682 RMS= 0.82491E-03 Markov E=    -410.8933969     t=   670362.5
Qu     165438 E=     -406.9188844098 steps=  466 RMS= 0.97012E-03 Markov E=    -410.8933969     t=   670363.8
Qu     165439 E=     -395.4914090674 steps=  492 RMS= 0.80710E-03 Markov E=    -410.8933969     t=   670365.3
Qu     165440 E=     -406.9017794478 steps=  442 RMS= 0.83157E-03 Markov E=    -410.8933969     t=   670366.6
Qu     165441 E=     -399.8365291214 steps=  736 RMS= 0.95042E-03 Markov E=    -410.8933969     t=   670369.2
Qu     165442 E=     -401.4056131376 steps=  618 RMS= 0.69464E-03 Markov E=    -410.8933969     t=   670371.2
Qu     165443 E=     -399.3496279822 steps=  416 RMS= 0.98643E-03 Markov E=    -410.8933969     t=   670372.4
Qu     165444 E=     -402.0775717536 steps=  566 RMS= 0.97418E-03 Markov E=    -410.8933969     t=   670374.3
Qu     165445 E=     -406.9017701435 steps=  425 RMS= 0.78295E-03 Markov E=    -410.8933969     t=   670375.5
Qu     165446 E=     -399.3496127884 steps=  358 RMS= 0.99208E-03 Markov E=    -410.8933969     t=   670376.4
Qu     165447 E=     -394.5063955855 steps=  728 RMS= 0.98762E-03 Markov E=    -410.8933969     t=   670379.0
Qu     165448 E=     -406.9017848626 steps=  418 RMS= 0.98108E-03 Markov E=    -410.8933969     t=   670380.2
Qu     165449 E=     -410.8933684860 steps=  347 RMS= 0.89990E-03 Markov E=    -410.8933969     t=   670381.1
Qu     165450 E=     -406.9017597762 steps=  507 RMS= 0.78039E-03 Markov E=    -410.8933685     t=   670382.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     165451 E=     -406.9017763320 steps=  436 RMS= 0.95819E-03 Markov E=    -410.8933685     t=   670383.9
Qu     165452 E=     -386.4987938354 steps=  625 RMS= 0.70462E-03 Markov E=    -410.8933685     t=   670386.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165453  did not converge
Qu     165453 E=   407370.0714046945 steps= 4228 RMS= 0.33467E-02 Markov E=    -410.8933685     t=   670405.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165454  did not converge
Qu     165454 E=   414870.3729256050 steps= 5379 RMS= 0.60322E-01 Markov E=    -410.8933685     t=   670429.9
Qu     165455 E=     -410.8934004826 steps=  404 RMS= 0.75401E-03 Markov E=    -410.8933685     t=   670431.0
Qu     165456 E=     -410.8933732283 steps=  359 RMS= 0.96551E-03 Markov E=    -410.8934005     t=   670432.0
Qu     165457 E=     -410.8933952836 steps=  485 RMS= 0.98620E-03 Markov E=    -410.8933732     t=   670433.4
Qu     165458 E=     -406.9017823221 steps=  502 RMS= 0.94720E-03 Markov E=    -410.8933953     t=   670434.9
Qu     165459 E=     -410.8933800595 steps=  385 RMS= 0.90641E-03 Markov E=    -410.8933953     t=   670436.0
Qu     165460 E=     -387.4326626538 steps=  477 RMS= 0.88861E-03 Markov E=    -410.8933801     t=   670437.4
Qu     165461 E=     -406.9017635019 steps=  493 RMS= 0.91855E-03 Markov E=    -410.8933801     t=   670438.9
Qu     165462 E=     -384.5436570186 steps=  717 RMS= 0.76100E-03 Markov E=    -410.8933801     t=   670441.4
Qu     165463 E=     -399.3496969505 steps=  385 RMS= 0.60824E-03 Markov E=    -410.8933801     t=   670442.5
Qu     165464 E=     -406.9017595053 steps=  543 RMS= 0.99283E-03 Markov E=    -410.8933801     t=   670444.2
Qu     165465 E=     -395.4913710448 steps=  491 RMS= 0.97888E-03 Markov E=    -410.8933801     t=   670445.7
Qu     165466 E=     -406.9188790251 steps=  701 RMS= 0.83760E-03 Markov E=    -410.8933801     t=   670448.1
Qu     165467 E=     2095.7977888963 steps=  568 RMS= 0.92401E-03 Markov E=    -410.8933801     t=   670449.9
Qu     165468 E=     -382.3370038821 steps=  718 RMS= 0.95902E-03 Markov E=    -410.8933801     t=   670452.4
Qu     165469 E=     -387.8635971261 steps=  704 RMS= 0.91135E-03 Markov E=    -410.8933801     t=   670454.8
Qu     165470 E=     -410.8933943175 steps=  307 RMS= 0.88866E-03 Markov E=    -410.8933801     t=   670455.6
Qu     165471 E=     -399.3496454719 steps=  394 RMS= 0.90964E-03 Markov E=    -410.8933943     t=   670456.7
Qu     165472 E=     -406.9017532385 steps=  495 RMS= 0.97642E-03 Markov E=    -410.8933943     t=   670458.2
Qu     165473 E=     -407.2055019415 steps=  782 RMS= 0.92952E-03 Markov E=    -410.8933943     t=   670460.9
Qu     165474 E=     -383.2746618964 steps=  520 RMS= 0.91902E-03 Markov E=    -410.8933943     t=   670462.6
Qu     165475 E=     -399.3125217219 steps=  435 RMS= 0.77493E-03 Markov E=    -410.8933943     t=   670463.9
Qu     165476 E=     -396.4064669396 steps=  528 RMS= 0.91109E-03 Markov E=    -410.8933943     t=   670465.6
Qu     165477 E=     -410.8934051781 steps=  352 RMS= 0.64393E-03 Markov E=    -410.8933943     t=   670466.5
Qu     165478 E=     -396.0691504484 steps=  611 RMS= 0.90679E-03 Markov E=    -410.8934052     t=   670468.6
Qu     165479 E=     -399.3512636545 steps=  593 RMS= 0.99916E-03 Markov E=    -410.8934052     t=   670470.5
Qu     165480 E=     -406.9017852538 steps=  677 RMS= 0.78190E-03 Markov E=    -410.8934052     t=   670472.9
WARNING - Quench  165481  did not converge
Qu     165481 E=  1003917.6809105640 steps=10000 RMS= 0.23829     Markov E=    -410.8934052     t=   670518.3
Qu     165482 E=     3280.9086652218 steps=  862 RMS= 0.85039E-03 Markov E=    -410.8934052     t=   670521.4
Qu     165483 E=     -404.2359480830 steps=  399 RMS= 0.98850E-03 Markov E=    -410.8934052     t=   670522.5
Qu     165484 E=     -410.8883718775 steps=  696 RMS= 0.88084E-03 Markov E=    -410.8934052     t=   670524.8
Qu     165485 E=     -396.7010204765 steps=  681 RMS= 0.86512E-03 Markov E=    -410.8883719     t=   670527.2
Qu     165486 E=     -406.9188989545 steps=  509 RMS= 0.95557E-03 Markov E=    -410.8883719     t=   670528.7
Qu     165487 E=     -406.9017696276 steps=  490 RMS= 0.93205E-03 Markov E=    -410.8883719     t=   670530.2
Qu     165488 E=     -406.9017724432 steps=  433 RMS= 0.77669E-03 Markov E=    -410.8883719     t=   670531.5
Qu     165489 E=     -392.2055732060 steps=  487 RMS= 0.84669E-03 Markov E=    -410.8883719     t=   670532.9
Qu     165490 E=     -410.8933402846 steps=  345 RMS= 0.94210E-03 Markov E=    -410.8883719     t=   670533.8
Qu     165491 E=     -383.0186705358 steps=  646 RMS= 0.70399E-03 Markov E=    -410.8933403     t=   670535.9
Qu     165492 E=     -389.7217912058 steps=  643 RMS= 0.89237E-03 Markov E=    -410.8933403     t=   670538.0
Qu     165493 E=     -406.9017783705 steps=  518 RMS= 0.98815E-03 Markov E=    -410.8933403     t=   670539.7
Qu     165494 E=     -395.4914207002 steps=  523 RMS= 0.70520E-03 Markov E=    -410.8933403     t=   670541.3
WARNING - Quench  165495  did not converge
Qu     165495 E=  1014866.8274160110 steps=10000 RMS= 0.32947     Markov E=    -410.8933403     t=   670587.3
Qu     165496 E=     -408.0567130578 steps=  363 RMS= 0.93043E-03 Markov E=    -410.8933403     t=   670588.3
Qu     165497 E=     -393.1084359066 steps=  518 RMS= 0.91069E-03 Markov E=    -410.8933403     t=   670589.9
Qu     165498 E=     -388.6724282473 steps=  745 RMS= 0.92160E-03 Markov E=    -410.8933403     t=   670592.4
Qu     165499 E=     -409.2537997027 steps=  376 RMS= 0.95349E-03 Markov E=    -410.8933403     t=   670593.4
Qu     165500 E=     -390.9094562175 steps=  889 RMS= 0.94721E-03 Markov E=    -409.2537997     t=   670596.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     165501 E=     -402.9572193488 steps=  427 RMS= 0.93473E-03 Markov E=    -409.2537997     t=   670597.7
Qu     165502 E=     -409.2537743240 steps=  311 RMS= 0.96791E-03 Markov E=    -409.2537997     t=   670598.5
Qu     165503 E=     -402.9571798254 steps=  445 RMS= 0.98704E-03 Markov E=    -409.2537743     t=   670599.8
Qu     165504 E=     -391.2480689252 steps=  857 RMS= 0.73593E-03 Markov E=    -409.2537743     t=   670602.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165505  did not converge
Qu     165505 E=     -391.8531358008 steps=  990 RMS= 0.15092     Markov E=    -409.2537743     t=   670606.7
Qu     165506 E=     -410.8933615250 steps=  411 RMS= 0.85560E-03 Markov E=    -409.2537743     t=   670607.8
Qu     165507 E=     -405.9685719141 steps=  508 RMS= 0.83142E-03 Markov E=    -410.8933615     t=   670609.4
Qu     165508 E=     -399.3496554885 steps=  429 RMS= 0.96069E-03 Markov E=    -410.8933615     t=   670610.6
Qu     165509 E=     -410.8933962520 steps=  343 RMS= 0.72635E-03 Markov E=    -410.8933615     t=   670611.5
Qu     165510 E=     -401.5240626620 steps=  422 RMS= 0.92121E-03 Markov E=    -410.8933963     t=   670612.7
Qu     165511 E=     -400.4709969276 steps=  406 RMS= 0.84162E-03 Markov E=    -410.8933963     t=   670613.8
Qu     165512 E=     -383.6614105139 steps=  735 RMS= 0.82603E-03 Markov E=    -410.8933963     t=   670616.3
Qu     165513 E=     -396.7382389241 steps=  923 RMS= 0.64949E-03 Markov E=    -410.8933963     t=   670619.7
Qu     165514 E=     -399.3496412549 steps=  467 RMS= 0.96016E-03 Markov E=    -410.8933963     t=   670621.1
Qu     165515 E=     -390.4198436791 steps=  837 RMS= 0.74184E-03 Markov E=    -410.8933963     t=   670624.1
Qu     165516 E=     -406.9017803226 steps=  445 RMS= 0.92002E-03 Markov E=    -410.8933963     t=   670625.5
Qu     165517 E=     -406.9017613552 steps=  504 RMS= 0.87719E-03 Markov E=    -410.8933963     t=   670627.0
Qu     165518 E=     2975.2405212771 steps=  628 RMS= 0.69739E-03 Markov E=    -406.9017614     t=   670629.2
Qu     165519 E=     -394.8178098370 steps=  521 RMS= 0.90002E-03 Markov E=    -406.9017614     t=   670630.8
Qu     165520 E=     -396.0419942633 steps=  600 RMS= 0.85731E-03 Markov E=    -406.9017614     t=   670632.8
Qu     165521 E=     -404.3648232125 steps=  483 RMS= 0.97735E-03 Markov E=    -406.9017614     t=   670634.3
Qu     165522 E=     -396.6394964168 steps=  821 RMS= 0.77751E-03 Markov E=    -406.9017614     t=   670637.2
Qu     165523 E=     -406.9017603334 steps=  407 RMS= 0.78825E-03 Markov E=    -406.9017614     t=   670638.4
Qu     165524 E=     -383.2477548654 steps=  988 RMS= 0.97406E-03 Markov E=    -406.9017603     t=   670642.0
Qu     165525 E=     -394.9771252102 steps=  555 RMS= 0.82472E-03 Markov E=    -406.9017603     t=   670643.8
Qu     165526 E=     -406.9018356252 steps=  636 RMS= 0.85042E-03 Markov E=    -406.9017603     t=   670645.9
Qu     165527 E=     -387.8382333912 steps=  499 RMS= 0.84488E-03 Markov E=    -406.9018356     t=   670647.4
Qu     165528 E=     -395.9544238500 steps=  760 RMS= 0.89541E-03 Markov E=    -406.9018356     t=   670650.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165529  did not converge
Qu     165529 E=  1020549.4830275090 steps= 6539 RMS= 0.95861E-02 Markov E=    -406.9018356     t=   670679.8
Qu     165530 E=     -406.9017740164 steps=  492 RMS= 0.90086E-03 Markov E=    -406.9018356     t=   670681.3
Qu     165531 E=     -406.9017681998 steps=  427 RMS= 0.95662E-03 Markov E=    -406.9017740     t=   670682.5
Qu     165532 E=     -406.9039091225 steps=  435 RMS= 0.99665E-03 Markov E=    -406.9017682     t=   670683.8
Qu     165533 E=     -406.9017377383 steps=  469 RMS= 0.98941E-03 Markov E=    -406.9039091     t=   670685.2
Qu     165534 E=     -410.8617050824 steps=  522 RMS= 0.86656E-03 Markov E=    -406.9017377     t=   670686.9
Qu     165535 E=     -409.6869966546 steps=  720 RMS= 0.52579E-03 Markov E=    -410.8617051     t=   670689.4
Qu     165536 E=     -407.1070988877 steps=  335 RMS= 0.88753E-03 Markov E=    -409.6869967     t=   670690.3
Qu     165537 E=     -363.5128613609 steps=  676 RMS= 0.74311E-03 Markov E=    -409.6869967     t=   670692.6
Qu     165538 E=     -391.2441151757 steps=  836 RMS= 0.80617E-03 Markov E=    -409.6869967     t=   670695.6
Qu     165539 E=     -410.8616997483 steps=  462 RMS= 0.79797E-03 Markov E=    -409.6869967     t=   670697.0
Qu     165540 E=     -410.8616896151 steps=  354 RMS= 0.95284E-03 Markov E=    -410.8616997     t=   670697.9
Qu     165541 E=     -399.2585376375 steps=  699 RMS= 0.89001E-03 Markov E=    -410.8616896     t=   670700.4
Qu     165542 E=     -406.9723608690 steps=  484 RMS= 0.89511E-03 Markov E=    -410.8616896     t=   670701.9
Qu     165543 E=     -402.1498568205 steps=  615 RMS= 0.85125E-03 Markov E=    -410.8616896     t=   670703.9
Qu     165544 E=     -406.9537221359 steps=  396 RMS= 0.90744E-03 Markov E=    -410.8616896     t=   670705.0
Qu     165545 E=     -411.4543009643 steps=  420 RMS= 0.79943E-03 Markov E=    -410.8616896     t=   670706.2
Qu     165546 E=     -406.6394803864 steps=  445 RMS= 0.94757E-03 Markov E=    -411.4543010     t=   670707.5
Qu     165547 E=     -411.4542883458 steps=  456 RMS= 0.70511E-03 Markov E=    -411.4543010     t=   670708.9
Qu     165548 E=     -383.1786413050 steps=  591 RMS= 0.92402E-03 Markov E=    -411.4542883     t=   670710.8
Qu     165549 E=     -385.5516710882 steps=  503 RMS= 0.93812E-03 Markov E=    -411.4542883     t=   670712.3
Qu     165550 E=     -406.6394845688 steps=  463 RMS= 0.93027E-03 Markov E=    -411.4542883     t=   670713.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     165551 E=     -407.1190627687 steps=  471 RMS= 0.99177E-03 Markov E=    -411.4542883     t=   670715.1
Qu     165552 E=     -399.1623326182 steps=  376 RMS= 0.95903E-03 Markov E=    -411.4542883     t=   670716.1
Qu     165553 E=     -406.6394899017 steps=  427 RMS= 0.90713E-03 Markov E=    -411.4542883     t=   670717.3
Qu     165554 E=     -391.4055907888 steps=  751 RMS= 0.97398E-03 Markov E=    -411.4542883     t=   670720.0
Qu     165555 E=     -406.6661925350 steps=  484 RMS= 0.93013E-03 Markov E=    -411.4542883     t=   670721.5
Qu     165556 E=     -411.4542889358 steps=  354 RMS= 0.94245E-03 Markov E=    -411.4542883     t=   670722.4
Qu     165557 E=     -411.4543023589 steps=  417 RMS= 0.86143E-03 Markov E=    -411.4542889     t=   670723.6
Qu     165558 E=     -406.6394903066 steps=  646 RMS= 0.79644E-03 Markov E=    -411.4543024     t=   670725.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165559  did not converge
Qu     165559 E=     -376.4272585327 steps=  994 RMS= 0.70996E-01 Markov E=    -411.4543024     t=   670729.5
Qu     165560 E=     -411.4543370703 steps=  676 RMS= 0.97620E-03 Markov E=    -411.4543024     t=   670731.8
Qu     165561 E=     -411.4543602455 steps=  764 RMS= 0.68694E-03 Markov E=    -411.4543371     t=   670734.6
Qu     165562 E=     -399.1623232789 steps=  370 RMS= 0.93891E-03 Markov E=    -411.4543602     t=   670735.6
Qu     165563 E=     -406.6497496681 steps=  668 RMS= 0.96822E-03 Markov E=    -411.4543602     t=   670737.8
Qu     165564 E=     -411.4542795848 steps=  298 RMS= 0.87442E-03 Markov E=    -411.4543602     t=   670738.6
Qu     165565 E=     -400.7375901937 steps=  702 RMS= 0.75464E-03 Markov E=    -411.4542796     t=   670741.1
Qu     165566 E=     -406.6394921632 steps=  429 RMS= 0.65710E-03 Markov E=    -411.4542796     t=   670742.4
Qu     165567 E=     -406.6394658971 steps=  451 RMS= 0.90828E-03 Markov E=    -411.4542796     t=   670743.7
Qu     165568 E=     -406.6394650514 steps=  423 RMS= 0.83728E-03 Markov E=    -411.4542796     t=   670744.9
Qu     165569 E=     -411.0514061991 steps=  444 RMS= 0.97931E-03 Markov E=    -411.4542796     t=   670746.2
Qu     165570 E=     -401.0350486936 steps=  426 RMS= 0.98371E-03 Markov E=    -411.0514062     t=   670747.5
Qu     165571 E=     -382.7379649388 steps=  443 RMS= 0.87822E-03 Markov E=    -411.0514062     t=   670748.8
Qu     165572 E=     -411.0514025880 steps=  378 RMS= 0.88266E-03 Markov E=    -411.0514062     t=   670749.8
Qu     165573 E=     -411.0514138483 steps=  341 RMS= 0.90333E-03 Markov E=    -411.0514026     t=   670750.7
Qu     165574 E=     -411.0514042832 steps=  420 RMS= 0.99233E-03 Markov E=    -411.0514138     t=   670751.9
Qu     165575 E=     -411.0514072949 steps=  489 RMS= 0.96672E-03 Markov E=    -411.0514043     t=   670753.4
Qu     165576 E=     -411.0513968999 steps=  366 RMS= 0.82936E-03 Markov E=    -411.0514073     t=   670754.4
Qu     165577 E=     -399.1143294263 steps=  435 RMS= 0.96215E-03 Markov E=    -411.0513969     t=   670755.6
Qu     165578 E=     -406.2979941839 steps=  460 RMS= 0.89805E-03 Markov E=    -411.0513969     t=   670757.0
Qu     165579 E=     -411.0513975275 steps=  314 RMS= 0.94526E-03 Markov E=    -411.0513969     t=   670757.8
Qu     165580 E=     -411.0513965251 steps=  573 RMS= 0.89127E-03 Markov E=    -411.0513975     t=   670759.7
Qu     165581 E=     -395.0083315235 steps=  537 RMS= 0.84977E-03 Markov E=    -411.0513965     t=   670761.4
Qu     165582 E=     -406.2980097582 steps=  474 RMS= 0.90135E-03 Markov E=    -411.0513965     t=   670762.7
Qu     165583 E=     -406.2979844130 steps=  468 RMS= 0.93836E-03 Markov E=    -411.0513965     t=   670764.1
Qu     165584 E=     -411.0513899849 steps=  408 RMS= 0.71610E-03 Markov E=    -411.0513965     t=   670765.3
Qu     165585 E=     -411.0514029002 steps=  342 RMS= 0.88384E-03 Markov E=    -411.0513900     t=   670766.2
Qu     165586 E=     -387.7081531093 steps=  558 RMS= 0.91771E-03 Markov E=    -411.0514029     t=   670767.9
Qu     165587 E=     -404.8144313773 steps=  526 RMS= 0.71287E-03 Markov E=    -411.0514029     t=   670769.5
Qu     165588 E=     -387.3710341392 steps=  674 RMS= 0.98022E-03 Markov E=    -411.0514029     t=   670771.8
Qu     165589 E=     -411.4542900341 steps=  383 RMS= 0.86523E-03 Markov E=    -411.0514029     t=   670772.8
Qu     165590 E=     -399.2444885264 steps=  349 RMS= 0.95861E-03 Markov E=    -411.4542900     t=   670773.7
Qu     165591 E=     -406.6070726572 steps=  771 RMS= 0.81414E-03 Markov E=    -411.4542900     t=   670776.3
Qu     165592 E=     -411.4542793123 steps=  402 RMS= 0.97122E-03 Markov E=    -411.4542900     t=   670777.5
Qu     165593 E=     -411.4542587683 steps=  391 RMS= 0.89584E-03 Markov E=    -411.4542793     t=   670778.5
Qu     165594 E=     -411.4543001651 steps=  609 RMS= 0.97951E-03 Markov E=    -411.4542588     t=   670780.6
Qu     165595 E=     -410.8616965421 steps=  355 RMS= 0.90051E-03 Markov E=    -411.4543002     t=   670781.5
Qu     165596 E=     -406.9537255549 steps=  472 RMS= 0.74415E-03 Markov E=    -410.8616965     t=   670783.0
Qu     165597 E=     -406.9536987920 steps=  427 RMS= 0.93050E-03 Markov E=    -410.8616965     t=   670784.2
Qu     165598 E=     -380.8966758994 steps=  806 RMS= 0.88218E-03 Markov E=    -410.8616965     t=   670786.9
Qu     165599 E=     -406.9544075316 steps=  750 RMS= 0.81756E-03 Markov E=    -410.8616965     t=   670789.5
Qu     165600 E=     -410.8616681730 steps=  273 RMS= 0.77973E-03 Markov E=    -410.8616965     t=   670790.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     165601 E=     -410.8617016886 steps=  452 RMS= 0.90862E-03 Markov E=    -410.8616682     t=   670791.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165602  did not converge
Qu     165602 E=     1804.9082114402 steps=  115 RMS=  16518.     Markov E=    -410.8617017     t=   670792.5
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     165603 E=     -362.4479810011 steps= 1244 RMS= 0.87155E-03 Markov E=    -410.8617017     t=   670797.3
Qu     165604 E=     -399.2585358599 steps=  370 RMS= 0.99811E-03 Markov E=    -410.8617017     t=   670798.3
Qu     165605 E=     -406.9537108274 steps=  489 RMS= 0.96829E-03 Markov E=    -410.8617017     t=   670799.8
Qu     165606 E=     -409.6869845631 steps=  519 RMS= 0.90513E-03 Markov E=    -410.8617017     t=   670801.4
Qu     165607 E=     -393.1901569580 steps=  618 RMS= 0.91522E-03 Markov E=    -409.6869846     t=   670803.5
Qu     165608 E=     -396.7762975986 steps=  584 RMS= 0.99386E-03 Markov E=    -409.6869846     t=   670805.4
Qu     165609 E=     -409.6869898126 steps=  450 RMS= 0.89701E-03 Markov E=    -409.6869846     t=   670806.7
Qu     165610 E=     -406.9846476627 steps=  861 RMS= 0.94345E-03 Markov E=    -409.6869898     t=   670809.8
Qu     165611 E=     -406.9537196757 steps=  511 RMS= 0.89585E-03 Markov E=    -406.9846477     t=   670811.3
Qu     165612 E=     -399.8137293861 steps=  710 RMS= 0.86186E-03 Markov E=    -406.9537197     t=   670813.8
Qu     165613 E=     -395.5174920790 steps=  615 RMS= 0.98266E-03 Markov E=    -406.9537197     t=   670815.8
Qu     165614 E=     2106.5996648911 steps=  733 RMS= 0.90036E-03 Markov E=    -406.9537197     t=   670818.3
Qu     165615 E=     -406.9537225458 steps=  484 RMS= 0.93733E-03 Markov E=    -406.9537197     t=   670819.8
Qu     165616 E=     -403.2638065177 steps=  558 RMS= 0.86732E-03 Markov E=    -406.9537225     t=   670821.6
Qu     165617 E=     -406.9537276641 steps=  638 RMS= 0.88031E-03 Markov E=    -406.9537225     t=   670823.8
Qu     165618 E=     -406.9537161881 steps=  417 RMS= 0.94085E-03 Markov E=    -406.9537277     t=   670824.9
Qu     165619 E=     -406.9537189879 steps=  411 RMS= 0.75797E-03 Markov E=    -406.9537162     t=   670826.1
Qu     165620 E=     -394.2302970906 steps=  619 RMS= 0.91667E-03 Markov E=    -406.9537190     t=   670828.1
Qu     165621 E=     -406.9537068929 steps=  386 RMS= 0.98493E-03 Markov E=    -406.9537190     t=   670829.2
Qu     165622 E=     -406.9536870592 steps=  821 RMS= 0.81847E-03 Markov E=    -406.9537069     t=   670832.1
Qu     165623 E=     -410.7617536116 steps=  713 RMS= 0.77550E-03 Markov E=    -406.9536871     t=   670834.6
Qu     165624 E=     -406.9537151305 steps=  449 RMS= 0.94395E-03 Markov E=    -410.7617536     t=   670835.9
Qu     165625 E=     -399.2585194197 steps=  378 RMS= 0.92719E-03 Markov E=    -410.7617536     t=   670836.9
Qu     165626 E=     -406.9537180145 steps=  449 RMS= 0.82225E-03 Markov E=    -410.7617536     t=   670838.2
Qu     165627 E=     -406.9537186816 steps=  423 RMS= 0.97076E-03 Markov E=    -410.7617536     t=   670839.4
Qu     165628 E=     -389.2675202631 steps=  714 RMS= 0.79162E-03 Markov E=    -410.7617536     t=   670841.9
Qu     165629 E=     -406.9536694363 steps=  493 RMS= 0.95881E-03 Markov E=    -410.7617536     t=   670843.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165630  did not converge
Qu     165630 E=   405184.9311253894 steps= 7805 RMS= 0.10922E-01 Markov E=    -410.7617536     t=   670879.0
Qu     165631 E=     2109.8277769031 steps=  779 RMS= 0.94026E-03 Markov E=    -410.7617536     t=   670881.9
Qu     165632 E=     -394.4277354770 steps=  676 RMS= 0.93135E-03 Markov E=    -410.7617536     t=   670884.2
Qu     165633 E=     -406.9545564232 steps=  867 RMS= 0.72092E-03 Markov E=    -410.7617536     t=   670887.4
Qu     165634 E=     -398.8825048744 steps=  618 RMS= 0.79634E-03 Markov E=    -410.7617536     t=   670889.5
Qu     165635 E=     -406.9537165343 steps=  455 RMS= 0.94591E-03 Markov E=    -410.7617536     t=   670890.8
Qu     165636 E=     4141.4495433870 steps=  861 RMS= 0.97705E-03 Markov E=    -410.7617536     t=   670893.9
Qu     165637 E=     -406.9536906908 steps=  797 RMS= 0.86720E-03 Markov E=    -410.7617536     t=   670896.7
Qu     165638 E=     -410.8616812389 steps=  489 RMS= 0.85061E-03 Markov E=    -410.7617536     t=   670898.2
Qu     165639 E=     -410.8616495291 steps=  353 RMS= 0.95012E-03 Markov E=    -410.8616812     t=   670899.2
Qu     165640 E=     -410.8616398118 steps=  346 RMS= 0.96525E-03 Markov E=    -410.8616495     t=   670900.1
Qu     165641 E=     -406.9536647386 steps=  481 RMS= 0.90839E-03 Markov E=    -410.8616398     t=   670901.5
Qu     165642 E=     -407.6052752955 steps=  411 RMS= 0.74027E-03 Markov E=    -410.8616398     t=   670902.7
Qu     165643 E=     -398.8032337128 steps=  601 RMS= 0.80874E-03 Markov E=    -410.8616398     t=   670904.7
Qu     165644 E=     -387.8692168686 steps=  665 RMS= 0.95870E-03 Markov E=    -410.8616398     t=   670906.9
Qu     165645 E=     -383.2467772273 steps=  593 RMS= 0.77094E-03 Markov E=    -410.8616398     t=   670908.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165646  did not converge
Qu     165646 E=     2095.4703128712 steps=  992 RMS= 0.59752E-01 Markov E=    -410.8616398     t=   670912.7
Qu     165647 E=     -399.2585213527 steps=  386 RMS= 0.98114E-03 Markov E=    -410.8616398     t=   670913.7
Qu     165648 E=     -410.8616843012 steps=  329 RMS= 0.83087E-03 Markov E=    -410.8616398     t=   670914.6
Qu     165649 E=     -394.7499189776 steps=  758 RMS= 0.93252E-03 Markov E=    -410.8616843     t=   670917.3
Qu     165650 E=     -406.9759586878 steps=  594 RMS= 0.97309E-03 Markov E=    -410.8616843     t=   670919.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     165651 E=     -410.3402903363 steps=  602 RMS= 0.85756E-03 Markov E=    -410.8616843     t=   670921.2
Qu     165652 E=     -410.6817903155 steps=  391 RMS= 0.84414E-03 Markov E=    -410.3402903     t=   670922.3
Qu     165653 E=     -404.4224525854 steps=  920 RMS= 0.73255E-03 Markov E=    -410.6817903     t=   670925.7
Qu     165654 E=     -406.8412695156 steps=  390 RMS= 0.94687E-03 Markov E=    -410.6817903     t=   670926.7
Qu     165655 E=     -406.8413107986 steps=  694 RMS= 0.97827E-03 Markov E=    -410.6817903     t=   670929.1
Qu     165656 E=     -410.6818228028 steps=  326 RMS= 0.86522E-03 Markov E=    -410.6817903     t=   670930.0
Qu     165657 E=     -402.2739569274 steps=  370 RMS= 0.84631E-03 Markov E=    -410.6818228     t=   670931.0
Qu     165658 E=     -392.5667620354 steps=  725 RMS= 0.97858E-03 Markov E=    -410.6818228     t=   670933.5
Qu     165659 E=     -410.6818291344 steps=  357 RMS= 0.90184E-03 Markov E=    -410.6818228     t=   670934.4
Qu     165660 E=     -406.8413259316 steps=  555 RMS= 0.83947E-03 Markov E=    -410.6818291     t=   670936.2
Qu     165661 E=     -410.6818352397 steps=  371 RMS= 0.70267E-03 Markov E=    -410.6818291     t=   670937.2
Qu     165662 E=     -406.8413103477 steps=  439 RMS= 0.94834E-03 Markov E=    -410.6818352     t=   670938.5
Qu     165663 E=     -406.8413043187 steps=  398 RMS= 0.87274E-03 Markov E=    -410.6818352     t=   670939.6
Qu     165664 E=     -383.1229409944 steps=  596 RMS= 0.94995E-03 Markov E=    -410.6818352     t=   670941.6
Qu     165665 E=     -391.9168465110 steps=  861 RMS= 0.45735E-03 Markov E=    -410.6818352     t=   670944.5
Qu     165666 E=     -411.2995027903 steps=  374 RMS= 0.97531E-03 Markov E=    -410.6818352     t=   670945.6
Qu     165667 E=     -387.6609241040 steps=  575 RMS= 0.85242E-03 Markov E=    -411.2995028     t=   670947.4
Qu     165668 E=     -401.5558428750 steps=  660 RMS= 0.78847E-03 Markov E=    -411.2995028     t=   670949.6
Qu     165669 E=     -411.2995158884 steps=  374 RMS= 0.95391E-03 Markov E=    -411.2995028     t=   670950.7
Qu     165670 E=     -411.2995092566 steps=  416 RMS= 0.88945E-03 Markov E=    -411.2995159     t=   670951.8
Qu     165671 E=     -406.5295338810 steps=  431 RMS= 0.84426E-03 Markov E=    -411.2995093     t=   670953.1
Qu     165672 E=     -398.9550793522 steps=  550 RMS= 0.83771E-03 Markov E=    -411.2995093     t=   670954.8
Qu     165673 E=     -411.2995117577 steps=  423 RMS= 0.98903E-03 Markov E=    -411.2995093     t=   670956.0
Qu     165674 E=     -406.8413192387 steps=  531 RMS= 0.93698E-03 Markov E=    -411.2995118     t=   670957.6
Qu     165675 E=     -409.1194722571 steps=  518 RMS= 0.88208E-03 Markov E=    -411.2995118     t=   670959.2
Qu     165676 E=     -409.1194619120 steps=  588 RMS= 0.81019E-03 Markov E=    -409.1194723     t=   670961.1
Qu     165677 E=     -385.0433949355 steps= 1311 RMS= 0.84761E-03 Markov E=    -409.1194619     t=   670966.1
Qu     165678 E=     -400.5455331322 steps=  789 RMS= 0.97964E-03 Markov E=    -409.1194619     t=   670968.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165679  did not converge
Qu     165679 E=     2110.7164176949 steps=  101 RMS=  21238.     Markov E=    -409.1194619     t=   670969.6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     165680 E=     -394.5997012314 steps=  721 RMS= 0.89317E-03 Markov E=    -409.1194619     t=   670972.1
Qu     165681 E=     -393.1564712814 steps=  489 RMS= 0.97445E-03 Markov E=    -409.1194619     t=   670973.6
Qu     165682 E=     -401.1490599791 steps=  489 RMS= 0.91808E-03 Markov E=    -409.1194619     t=   670975.0
Qu     165683 E=     -384.4184080408 steps=  971 RMS= 0.89899E-03 Markov E=    -409.1194619     t=   670978.5
Qu     165684 E=     -401.1490889820 steps=  611 RMS= 0.85953E-03 Markov E=    -409.1194619     t=   670980.5
Qu     165685 E=     -388.2289126790 steps=  714 RMS= 0.92703E-03 Markov E=    -409.1194619     t=   670982.9
Qu     165686 E=     -406.8635693330 steps=  698 RMS= 0.73379E-03 Markov E=    -409.1194619     t=   670985.3
WARNING - Quench  165687  did not converge
Qu     165687 E=   919932.1184601287 steps=10000 RMS= 0.46972E-01 Markov E=    -409.1194619     t=   671029.0
Qu     165688 E=     -409.1194337483 steps=  437 RMS= 0.85759E-03 Markov E=    -409.1194619     t=   671030.2
Qu     165689 E=     -401.1491315237 steps=  517 RMS= 0.85067E-03 Markov E=    -409.1194337     t=   671031.8
Qu     165690 E=     -409.1194713650 steps=  414 RMS= 0.95064E-03 Markov E=    -409.1194337     t=   671032.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165691  did not converge
Qu     165691 E=     -397.0559239030 steps=  997 RMS= 0.13000E-01 Markov E=    -409.1194714     t=   671036.7
Qu     165692 E=     -409.1194128124 steps=  279 RMS= 0.97888E-03 Markov E=    -409.1194714     t=   671037.4
Qu     165693 E=     2095.6003968602 steps=  867 RMS= 0.72837E-03 Markov E=    -409.1194128     t=   671040.4
Qu     165694 E=     -403.9564301318 steps=  452 RMS= 0.97428E-03 Markov E=    -409.1194128     t=   671041.8
Qu     165695 E=     -401.1495474593 steps=  576 RMS= 0.75785E-03 Markov E=    -409.1194128     t=   671043.6
Qu     165696 E=     -409.1194664209 steps=  364 RMS= 0.95877E-03 Markov E=    -409.1194128     t=   671044.5
Qu     165697 E=     -391.2387305243 steps=  757 RMS= 0.64354E-03 Markov E=    -409.1194664     t=   671047.1
Qu     165698 E=     -409.1194323382 steps=  283 RMS= 0.89393E-03 Markov E=    -409.1194664     t=   671047.8
Qu     165699 E=     -386.7710641889 steps=  723 RMS= 0.97614E-03 Markov E=    -409.1194323     t=   671050.3
Qu     165700 E=     -398.1121330272 steps=  444 RMS= 0.84751E-03 Markov E=    -409.1194323     t=   671051.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     165701 E=     -401.1491303056 steps=  613 RMS= 0.99849E-03 Markov E=    -409.1194323     t=   671053.6
Qu     165702 E=     -401.1491383104 steps=  948 RMS= 0.97541E-03 Markov E=    -409.1194323     t=   671057.1
Qu     165703 E=     -401.1491316559 steps=  476 RMS= 0.97807E-03 Markov E=    -409.1194323     t=   671058.5
Qu     165704 E=     -410.6819179183 steps=  716 RMS= 0.91252E-03 Markov E=    -409.1194323     t=   671061.0
Qu     165705 E=     -397.5981468960 steps=  723 RMS= 0.94221E-03 Markov E=    -410.6819179     t=   671063.5
Qu     165706 E=     -390.1722983871 steps=  443 RMS= 0.75261E-03 Markov E=    -410.6819179     t=   671064.7
Qu     165707 E=     -407.0512494107 steps=  654 RMS= 0.77180E-03 Markov E=    -410.6819179     t=   671066.9
Qu     165708 E=     -410.6818831247 steps=  457 RMS= 0.87738E-03 Markov E=    -410.6819179     t=   671068.2
Qu     165709 E=     -410.6818197972 steps=  411 RMS= 0.98942E-03 Markov E=    -410.6818831     t=   671069.4
Qu     165710 E=     -406.8413012883 steps=  427 RMS= 0.77786E-03 Markov E=    -410.6818198     t=   671070.6
Qu     165711 E=     -406.8253545681 steps=  840 RMS= 0.96725E-03 Markov E=    -410.6818198     t=   671073.4
Qu     165712 E=     -406.8412934749 steps=  606 RMS= 0.92852E-03 Markov E=    -410.6818198     t=   671075.4
Qu     165713 E=     -389.6355033716 steps=  651 RMS= 0.90230E-03 Markov E=    -410.6818198     t=   671077.5
Qu     165714 E=     -392.9274224593 steps=  821 RMS= 0.69783E-03 Markov E=    -410.6818198     t=   671080.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165715  did not converge
Qu     165715 E=   557936.2962879292 steps= 4511 RMS= 0.82983E-02 Markov E=    -410.6818198     t=   671100.2
Qu     165716 E=     -410.6818184196 steps=  324 RMS= 0.93510E-03 Markov E=    -410.6818198     t=   671101.1
Qu     165717 E=     -406.8147989388 steps=  511 RMS= 0.95134E-03 Markov E=    -410.6818184     t=   671102.6
Qu     165718 E=     -401.5509591316 steps=  714 RMS= 0.98341E-03 Markov E=    -410.6818184     t=   671105.1
Qu     165719 E=     -406.8414217510 steps=  473 RMS= 0.95699E-03 Markov E=    -410.6818184     t=   671106.5
Qu     165720 E=     -410.6817730905 steps=  375 RMS= 0.95697E-03 Markov E=    -410.6818184     t=   671107.5
Qu     165721 E=     -409.5114927817 steps=  493 RMS= 0.85034E-03 Markov E=    -410.6817731     t=   671109.0
Qu     165722 E=     -399.0942215594 steps=  395 RMS= 0.90568E-03 Markov E=    -410.6817731     t=   671110.0
Qu     165723 E=     -400.6287890751 steps=  838 RMS= 0.95340E-03 Markov E=    -410.6817731     t=   671113.1
Qu     165724 E=     -410.6818280054 steps=  335 RMS= 0.91164E-03 Markov E=    -410.6817731     t=   671113.9
Qu     165725 E=     -410.6818278428 steps=  410 RMS= 0.80083E-03 Markov E=    -410.6818280     t=   671115.1
Qu     165726 E=     -370.2674421172 steps=  667 RMS= 0.97990E-03 Markov E=    -410.6818278     t=   671117.3
Qu     165727 E=     -410.6818366271 steps=  608 RMS= 0.73694E-03 Markov E=    -410.6818278     t=   671119.3
Qu     165728 E=     -386.4358018625 steps=  655 RMS= 0.86474E-03 Markov E=    -410.6818366     t=   671121.5
Qu     165729 E=     -406.8412127117 steps=  719 RMS= 0.87666E-03 Markov E=    -410.6818366     t=   671123.9
Qu     165730 E=     -410.6818046950 steps=  706 RMS= 0.76670E-03 Markov E=    -406.8412127     t=   671126.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165731  did not converge
Qu     165731 E=   418580.0055862528 steps= 6365 RMS= 0.18198E-02 Markov E=    -410.6818047     t=   671154.8
Qu     165732 E=     -404.7364486410 steps=  488 RMS= 0.92317E-03 Markov E=    -410.6818047     t=   671156.3
Qu     165733 E=     -409.5114974278 steps=  580 RMS= 0.87470E-03 Markov E=    -410.6818047     t=   671158.2
WARNING - Quench  165734  did not converge
Qu     165734 E=  1488105.6388020860 steps=10000 RMS= 0.43825     Markov E=    -409.5114974     t=   671202.1
Qu     165735 E=     -409.5114642946 steps=  363 RMS= 0.86328E-03 Markov E=    -409.5114974     t=   671203.1
Qu     165736 E=     -374.8677890382 steps=  557 RMS= 0.90269E-03 Markov E=    -409.5114643     t=   671204.8
Qu     165737 E=     -389.0263475505 steps=  652 RMS= 0.76352E-03 Markov E=    -409.5114643     t=   671206.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165738  did not converge
Qu     165738 E=   919926.0324457126 steps= 5496 RMS= 0.95917E-02 Markov E=    -409.5114643     t=   671231.2
Qu     165739 E=     -406.8147594052 steps=  485 RMS= 0.99959E-03 Markov E=    -409.5114643     t=   671232.7
Qu     165740 E=     -410.6818305493 steps=  372 RMS= 0.99740E-03 Markov E=    -409.5114643     t=   671233.6
Qu     165741 E=     -379.7163708196 steps=  617 RMS= 0.80222E-03 Markov E=    -410.6818305     t=   671235.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165742  did not converge
Qu     165742 E=   418580.0056028809 steps= 7753 RMS= 0.40647E-02 Markov E=    -410.6818305     t=   671270.1
Qu     165743 E=     -410.6818147615 steps=  355 RMS= 0.83016E-03 Markov E=    -410.6818305     t=   671271.1
Qu     165744 E=     -388.1557472733 steps=  790 RMS= 0.97332E-03 Markov E=    -410.6818148     t=   671273.8
Qu     165745 E=     -390.8305249192 steps=  368 RMS= 0.85146E-03 Markov E=    -410.6818148     t=   671274.8
Qu     165746 E=     -396.6374960279 steps=  660 RMS= 0.96495E-03 Markov E=    -410.6818148     t=   671276.9
Qu     165747 E=     -396.6593198448 steps=  776 RMS= 0.94036E-03 Markov E=    -410.6818148     t=   671279.6
Qu     165748 E=     -391.4685247983 steps=  604 RMS= 0.99896E-03 Markov E=    -410.6818148     t=   671281.5
Qu     165749 E=     -397.8595833460 steps=  892 RMS= 0.71724E-03 Markov E=    -410.6818148     t=   671284.7
Qu     165750 E=     -384.9210847707 steps=  578 RMS= 0.90051E-03 Markov E=    -410.6818148     t=   671286.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     165751 E=     -402.8567564927 steps=  491 RMS= 0.69949E-03 Markov E=    -410.6818148     t=   671288.0
Qu     165752 E=     -389.8853290742 steps=  796 RMS= 0.66930E-03 Markov E=    -410.6818148     t=   671290.8
Qu     165753 E=     -410.6818090022 steps=  381 RMS= 0.99415E-03 Markov E=    -410.6818148     t=   671291.8
Qu     165754 E=     -410.6818400177 steps=  420 RMS= 0.73483E-03 Markov E=    -410.6818090     t=   671293.0
Qu     165755 E=     -381.5106824238 steps=  566 RMS= 0.94624E-03 Markov E=    -410.6818400     t=   671294.7
Qu     165756 E=     -387.9531814876 steps=  535 RMS= 0.92063E-03 Markov E=    -410.6818400     t=   671296.4
Qu     165757 E=     -399.0942713056 steps=  447 RMS= 0.95981E-03 Markov E=    -410.6818400     t=   671297.7
Qu     165758 E=     -406.8413118338 steps=  516 RMS= 0.99998E-03 Markov E=    -410.6818400     t=   671299.3
Qu     165759 E=     3282.6460800872 steps=  953 RMS= 0.94058E-03 Markov E=    -410.6818400     t=   671302.7
Qu     165760 E=     -396.6130498758 steps=  792 RMS= 0.94655E-03 Markov E=    -410.6818400     t=   671305.3
Qu     165761 E=     -406.8413099189 steps=  473 RMS= 0.99513E-03 Markov E=    -410.6818400     t=   671306.8
Qu     165762 E=     -389.9826788677 steps=  656 RMS= 0.96650E-03 Markov E=    -410.6818400     t=   671309.0
Qu     165763 E=     -388.6167675995 steps=  818 RMS= 0.98605E-03 Markov E=    -410.6818400     t=   671311.9
Qu     165764 E=     -406.8413048495 steps=  402 RMS= 0.96461E-03 Markov E=    -410.6818400     t=   671313.0
Qu     165765 E=     -406.8360853789 steps=  632 RMS= 0.81446E-03 Markov E=    -410.6818400     t=   671315.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165766  did not converge
Qu     165766 E=   407363.0787981537 steps= 4865 RMS= 0.99250E-02 Markov E=    -410.6818400     t=   671337.2
Qu     165767 E=     -410.6818403707 steps=  351 RMS= 0.87301E-03 Markov E=    -410.6818400     t=   671338.1
Qu     165768 E=     -401.5820069311 steps=  828 RMS= 0.99764E-03 Markov E=    -410.6818404     t=   671341.0
Qu     165769 E=     -399.0942631082 steps=  433 RMS= 0.96436E-03 Markov E=    -410.6818404     t=   671342.3
Qu     165770 E=     -410.6818295980 steps=  398 RMS= 0.94652E-03 Markov E=    -410.6818404     t=   671343.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165771  did not converge
Qu     165771 E=   407364.8107247384 steps= 5957 RMS= 0.27908E-02 Markov E=    -410.6818296     t=   671370.8
Qu     165772 E=     -406.8594516716 steps=  491 RMS= 0.68814E-03 Markov E=    -410.6818296     t=   671372.3
Qu     165773 E=     -410.6818165042 steps=  302 RMS= 0.92098E-03 Markov E=    -410.6818296     t=   671373.1
Qu     165774 E=     -388.6164950239 steps=  775 RMS= 0.92317E-03 Markov E=    -410.6818165     t=   671375.8
Qu     165775 E=     -399.2108601465 steps=  718 RMS= 0.92983E-03 Markov E=    -410.6818165     t=   671378.3
WARNING - Quench  165776  did not converge
Qu     165776 E=   557876.5700084423 steps=10000 RMS=  1.2091     Markov E=    -410.6818165     t=   671424.6
Qu     165777 E=     -406.8412803317 steps=  539 RMS= 0.88127E-03 Markov E=    -410.6818165     t=   671426.3
Qu     165778 E=     -396.6377047305 steps=  720 RMS= 0.85336E-03 Markov E=    -410.6818165     t=   671428.7
Qu     165779 E=     -386.6884527973 steps=  789 RMS= 0.77124E-03 Markov E=    -410.6818165     t=   671431.5
Qu     165780 E=     -399.0944987430 steps=  576 RMS= 0.87628E-03 Markov E=    -410.6818165     t=   671433.4
Qu     165781 E=     -401.2763649075 steps=  817 RMS= 0.64302E-03 Markov E=    -410.6818165     t=   671436.3
Qu     165782 E=     -399.0942659200 steps=  418 RMS= 0.85104E-03 Markov E=    -410.6818165     t=   671437.4
Qu     165783 E=     -410.6818340825 steps=  463 RMS= 0.86652E-03 Markov E=    -410.6818165     t=   671438.8
Qu     165784 E=     -385.1521173865 steps=  707 RMS= 0.76451E-03 Markov E=    -410.6818341     t=   671441.3
Qu     165785 E=     -392.3832761919 steps=  445 RMS= 0.90713E-03 Markov E=    -410.6818341     t=   671442.6
Qu     165786 E=     2109.4813223871 steps=  465 RMS= 0.99849E-03 Markov E=    -410.6818341     t=   671444.0
Qu     165787 E=     -406.8413019668 steps=  426 RMS= 0.96701E-03 Markov E=    -410.6818341     t=   671445.2
WARNING - Quench  165788  did not converge
Qu     165788 E=   919929.5333321210 steps=10000 RMS= 0.58479     Markov E=    -410.6818341     t=   671490.4
Qu     165789 E=     -410.6818160385 steps=  341 RMS= 0.92677E-03 Markov E=    -410.6818341     t=   671491.3
Qu     165790 E=     -410.6817874938 steps=  360 RMS= 0.94566E-03 Markov E=    -410.6818160     t=   671492.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165791  did not converge
Qu     165791 E=   418580.0056248189 steps= 4457 RMS= 0.32471E-01 Markov E=    -410.6817875     t=   671512.5
Qu     165792 E=     -406.8474282416 steps=  750 RMS= 0.72556E-03 Markov E=    -410.6817875     t=   671515.1
Qu     165793 E=     -390.1664723915 steps=  695 RMS= 0.88882E-03 Markov E=    -410.6817875     t=   671517.5
Qu     165794 E=     -396.5811960541 steps=  499 RMS= 0.77610E-03 Markov E=    -410.6817875     t=   671519.1
Qu     165795 E=     -410.6818321193 steps=  464 RMS= 0.75618E-03 Markov E=    -410.6817875     t=   671520.4
Qu     165796 E=     -409.5114618630 steps=  441 RMS= 0.97616E-03 Markov E=    -410.6818321     t=   671521.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165797  did not converge
Qu     165797 E=   401902.5469067476 steps= 4698 RMS= 0.28543E-02 Markov E=    -410.6818321     t=   671543.5
Qu     165798 E=     -406.8377816805 steps=  716 RMS= 0.94373E-03 Markov E=    -410.6818321     t=   671546.0
Qu     165799 E=     -410.6818213513 steps=  364 RMS= 0.90938E-03 Markov E=    -410.6818321     t=   671547.0
Qu     165800 E=     -406.8413155771 steps=  435 RMS= 0.86755E-03 Markov E=    -410.6818214     t=   671548.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     165801 E=     -406.3897330048 steps=  624 RMS= 0.92239E-03 Markov E=    -410.6818214     t=   671550.3
Qu     165802 E=     -409.1194855273 steps=  337 RMS= 0.80309E-03 Markov E=    -410.6818214     t=   671551.2
Qu     165803 E=     -401.1491354468 steps=  563 RMS= 0.74971E-03 Markov E=    -409.1194855     t=   671553.0
Qu     165804 E=     -409.1194663210 steps=  331 RMS= 0.86619E-03 Markov E=    -409.1194855     t=   671553.9
Qu     165805 E=     -406.2986722916 steps=  403 RMS= 0.93726E-03 Markov E=    -409.1194663     t=   671555.0
Qu     165806 E=     -401.1506368823 steps=  688 RMS= 0.99467E-03 Markov E=    -409.1194663     t=   671557.3
Qu     165807 E=     -409.1194771338 steps=  457 RMS= 0.93387E-03 Markov E=    -409.1194663     t=   671558.6
Qu     165808 E=     -401.6251954663 steps=  470 RMS= 0.91430E-03 Markov E=    -409.1194771     t=   671560.0
Qu     165809 E=     -401.1491309438 steps=  481 RMS= 0.92909E-03 Markov E=    -409.1194771     t=   671561.5
Qu     165810 E=     -409.1194785875 steps=  358 RMS= 0.92612E-03 Markov E=    -409.1194771     t=   671562.4
Qu     165811 E=     -392.5652469964 steps=  717 RMS= 0.87892E-03 Markov E=    -409.1194786     t=   671564.9
Qu     165812 E=     -390.6397252288 steps=  481 RMS= 0.99437E-03 Markov E=    -409.1194786     t=   671566.4
Qu     165813 E=     -409.1194819567 steps=  343 RMS= 0.80294E-03 Markov E=    -409.1194786     t=   671567.3
Qu     165814 E=     -406.8412796801 steps=  401 RMS= 0.99198E-03 Markov E=    -409.1194820     t=   671568.4
Qu     165815 E=     -385.0020927909 steps=  472 RMS= 0.97267E-03 Markov E=    -406.8412797     t=   671569.8
Qu     165816 E=     -406.8413258360 steps=  587 RMS= 0.83501E-03 Markov E=    -406.8412797     t=   671571.8
Qu     165817 E=     -410.6818261080 steps=  494 RMS= 0.97946E-03 Markov E=    -406.8413258     t=   671573.3
Qu     165818 E=     -402.0031674440 steps=  617 RMS= 0.84067E-03 Markov E=    -410.6818261     t=   671575.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165819  did not converge
Qu     165819 E=     -383.7827059071 steps=  975 RMS= 0.53645E-02 Markov E=    -410.6818261     t=   671579.3
Qu     165820 E=     -406.8412734275 steps=  459 RMS= 0.99507E-03 Markov E=    -410.6818261     t=   671580.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165821  did not converge
Qu     165821 E=   557865.9605645073 steps= 5469 RMS= 0.80840E-02 Markov E=    -410.6818261     t=   671606.4
Qu     165822 E=     -391.4455849851 steps=  650 RMS= 0.99335E-03 Markov E=    -410.6818261     t=   671608.5
Qu     165823 E=     -406.8413735684 steps=  690 RMS= 0.82665E-03 Markov E=    -410.6818261     t=   671610.8
Qu     165824 E=     -410.6818168942 steps=  355 RMS= 0.98457E-03 Markov E=    -410.6818261     t=   671611.8
Qu     165825 E=     -397.8763966517 steps=  487 RMS= 0.89991E-03 Markov E=    -410.6818169     t=   671613.2
Qu     165826 E=     -410.6818251113 steps=  377 RMS= 0.90058E-03 Markov E=    -410.6818169     t=   671614.3
Qu     165827 E=     -406.8413118473 steps=  466 RMS= 0.92907E-03 Markov E=    -410.6818251     t=   671615.6
Qu     165828 E=     -388.6167599257 steps=  658 RMS= 0.65204E-03 Markov E=    -410.6818251     t=   671617.9
Qu     165829 E=     -410.6818297467 steps=  376 RMS= 0.81279E-03 Markov E=    -410.6818251     t=   671618.9
Qu     165830 E=     -410.6818027025 steps=  281 RMS= 0.98082E-03 Markov E=    -410.6818297     t=   671619.6
Qu     165831 E=     -391.0462101139 steps=  763 RMS= 0.73286E-03 Markov E=    -410.6818027     t=   671622.3
Qu     165832 E=     -410.6818318735 steps=  441 RMS= 0.85225E-03 Markov E=    -410.6818027     t=   671623.6
Qu     165833 E=     -400.0779223613 steps=  694 RMS= 0.93957E-03 Markov E=    -410.6818319     t=   671626.0
Qu     165834 E=     -410.6817918429 steps=  280 RMS= 0.76903E-03 Markov E=    -410.6818319     t=   671626.7
Qu     165835 E=     -387.5944965897 steps=  650 RMS= 0.95234E-03 Markov E=    -410.6817918     t=   671629.0
Qu     165836 E=     3266.6118892297 steps=  772 RMS= 0.99958E-03 Markov E=    -410.6817918     t=   671631.8
Qu     165837 E=     -406.8597547931 steps=  502 RMS= 0.90663E-03 Markov E=    -410.6817918     t=   671633.3
Qu     165838 E=     -410.6818276335 steps=  508 RMS= 0.92189E-03 Markov E=    -410.6817918     t=   671634.9
Qu     165839 E=     -406.8412958437 steps=  436 RMS= 0.94650E-03 Markov E=    -410.6818276     t=   671636.2
Qu     165840 E=     -410.6817781138 steps=  307 RMS= 0.92754E-03 Markov E=    -410.6818276     t=   671637.0
Qu     165841 E=     -406.8413088402 steps=  402 RMS= 0.91774E-03 Markov E=    -410.6817781     t=   671638.1
Qu     165842 E=     -402.5723264835 steps=  680 RMS= 0.90984E-03 Markov E=    -410.6817781     t=   671640.5
Qu     165843 E=     -393.3621007721 steps=  503 RMS= 0.79592E-03 Markov E=    -410.6817781     t=   671642.0
Qu     165844 E=     -411.2954093319 steps=  461 RMS= 0.87183E-03 Markov E=    -410.6817781     t=   671643.4
Qu     165845 E=     -388.1026081214 steps=  928 RMS= 0.81296E-03 Markov E=    -411.2954093     t=   671646.9
Qu     165846 E=     -410.6030278070 steps=  697 RMS= 0.99855E-03 Markov E=    -411.2954093     t=   671649.2
Qu     165847 E=     -398.9549414267 steps=  484 RMS= 0.63131E-03 Markov E=    -410.6030278     t=   671650.7
Qu     165848 E=     -399.1427147885 steps=  593 RMS= 0.98078E-03 Markov E=    -410.6030278     t=   671652.7
Qu     165849 E=     -387.4641013207 steps=  733 RMS= 0.93971E-03 Markov E=    -410.6030278     t=   671655.2
Qu     165850 E=     -400.2057834060 steps=  430 RMS= 0.82606E-03 Markov E=    -410.6030278     t=   671656.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     165851 E=     -396.6848096549 steps=  620 RMS= 0.93787E-03 Markov E=    -410.6030278     t=   671658.6
Qu     165852 E=     -411.2995080603 steps=  355 RMS= 0.94873E-03 Markov E=    -410.6030278     t=   671659.5
Qu     165853 E=     -380.2973344277 steps=  956 RMS= 0.93602E-03 Markov E=    -411.2995081     t=   671663.1
Qu     165854 E=     -406.5295403845 steps=  548 RMS= 0.85777E-03 Markov E=    -411.2995081     t=   671664.8
Qu     165855 E=     -411.2995038646 steps=  370 RMS= 0.86915E-03 Markov E=    -411.2995081     t=   671665.8
Qu     165856 E=     -401.4931278624 steps=  561 RMS= 0.86456E-03 Markov E=    -411.2995039     t=   671667.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165857  did not converge
Qu     165857 E=   407367.7393095490 steps= 5124 RMS= 0.21795E-01 Markov E=    -411.2995039     t=   671691.8
Qu     165858 E=     -404.9306648193 steps=  728 RMS= 0.91298E-03 Markov E=    -411.2995039     t=   671694.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165859  did not converge
Qu     165859 E=     -381.4662631189 steps=  995 RMS= 0.10963E-01 Markov E=    -411.2995039     t=   671698.0
Qu     165860 E=     -411.2995145160 steps=  404 RMS= 0.92326E-03 Markov E=    -411.2995039     t=   671699.1
Qu     165861 E=     -406.5295587282 steps=  469 RMS= 0.75245E-03 Markov E=    -411.2995145     t=   671700.6
Qu     165862 E=     -400.8593869647 steps=  542 RMS= 0.96323E-03 Markov E=    -411.2995145     t=   671702.3
Qu     165863 E=     -411.2995086301 steps=  340 RMS= 0.97275E-03 Markov E=    -411.2995145     t=   671703.2
Qu     165864 E=     -403.6723123394 steps=  415 RMS= 0.88848E-03 Markov E=    -411.2995086     t=   671704.4
Qu     165865 E=     -395.7726700774 steps=  809 RMS= 0.93522E-03 Markov E=    -411.2995086     t=   671707.3
Qu     165866 E=     -385.0043470129 steps=  693 RMS= 0.85415E-03 Markov E=    -411.2995086     t=   671709.7
Qu     165867 E=     -400.9097844625 steps=  522 RMS= 0.96747E-03 Markov E=    -411.2995086     t=   671711.3
WARNING - Quench  165868  did not converge
Qu     165868 E=   919930.1154301912 steps=10000 RMS= 0.91728E-01 Markov E=    -411.2995086     t=   671756.6
Qu     165869 E=     -411.2954222222 steps=  448 RMS= 0.98974E-03 Markov E=    -411.2995086     t=   671757.9
Qu     165870 E=     -380.6524998511 steps=  966 RMS= 0.70796E-03 Markov E=    -411.2954222     t=   671761.2
Qu     165871 E=     -395.2010533237 steps=  504 RMS= 0.76079E-03 Markov E=    -411.2954222     t=   671762.8
Qu     165872 E=     -411.2995144916 steps=  356 RMS= 0.97253E-03 Markov E=    -411.2954222     t=   671763.7
Qu     165873 E=     -389.7832566598 steps=  847 RMS= 0.78458E-03 Markov E=    -411.2995145     t=   671766.8
Qu     165874 E=     -406.5295501088 steps=  548 RMS= 0.78306E-03 Markov E=    -411.2995145     t=   671768.6
Qu     165875 E=     -411.2994820794 steps=  366 RMS= 0.97621E-03 Markov E=    -411.2995145     t=   671769.6
Qu     165876 E=     -395.7788293507 steps=  711 RMS= 0.92702E-03 Markov E=    -411.2994821     t=   671772.1
Qu     165877 E=     -406.5560576464 steps=  456 RMS= 0.91414E-03 Markov E=    -411.2994821     t=   671773.4
Qu     165878 E=     -406.5292650291 steps=  489 RMS= 0.98862E-03 Markov E=    -411.2994821     t=   671774.9
Qu     165879 E=     -397.3970834702 steps=  630 RMS= 0.98304E-03 Markov E=    -411.2994821     t=   671777.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165880  did not converge
Qu     165880 E=  1740576.1050334120 steps= 9964 RMS= 0.28962E-01 Markov E=    -411.2994821     t=   671822.5
Qu     165881 E=     -400.5033931992 steps=  414 RMS= 0.90710E-03 Markov E=    -411.2994821     t=   671823.7
Qu     165882 E=     -392.7580684184 steps=  687 RMS= 0.79643E-03 Markov E=    -411.2994821     t=   671826.1
Qu     165883 E=     -398.9549315524 steps=  526 RMS= 0.98853E-03 Markov E=    -411.2994821     t=   671827.8
Qu     165884 E=     -393.9018172881 steps=  653 RMS= 0.95715E-03 Markov E=    -411.2994821     t=   671830.0
Qu     165885 E=     -402.2739419084 steps=  365 RMS= 0.98695E-03 Markov E=    -411.2994821     t=   671831.0
Qu     165886 E=     -406.5294942483 steps=  458 RMS= 0.98570E-03 Markov E=    -411.2994821     t=   671832.3
Qu     165887 E=     -396.4955706379 steps=  424 RMS= 0.97253E-03 Markov E=    -411.2994821     t=   671833.5
Qu     165888 E=     -411.2995049502 steps=  312 RMS= 0.92733E-03 Markov E=    -411.2994821     t=   671834.3
Qu     165889 E=     -406.5295420816 steps=  340 RMS= 0.86153E-03 Markov E=    -411.2995050     t=   671835.2
Qu     165890 E=     -406.5295538757 steps=  407 RMS= 0.99818E-03 Markov E=    -411.2995050     t=   671836.4
Qu     165891 E=     -410.9032311828 steps=  429 RMS= 0.76228E-03 Markov E=    -411.2995050     t=   671837.6
Qu     165892 E=     -407.0093000224 steps=  371 RMS= 0.98800E-03 Markov E=    -411.2995050     t=   671838.6
Qu     165893 E=     -389.6103212404 steps=  578 RMS= 0.71424E-03 Markov E=    -411.2995050     t=   671840.4
WARNING - Quench  165894  did not converge
Qu     165894 E=   940250.5406786776 steps=10000 RMS=  3.7033     Markov E=    -411.2995050     t=   671886.4
Qu     165895 E=     -411.2995278804 steps=  448 RMS= 0.94192E-03 Markov E=    -411.2995050     t=   671887.7
Qu     165896 E=     -406.5295364447 steps=  457 RMS= 0.88521E-03 Markov E=    -411.2995279     t=   671889.0
Qu     165897 E=     -389.8874985627 steps=  708 RMS= 0.82117E-03 Markov E=    -411.2995279     t=   671891.5
Qu     165898 E=     -406.5295525277 steps=  480 RMS= 0.99899E-03 Markov E=    -411.2995279     t=   671893.0
Qu     165899 E=     -406.5383210493 steps=  705 RMS= 0.96071E-03 Markov E=    -411.2995279     t=   671895.4
Qu     165900 E=     -401.6149295183 steps=  527 RMS= 0.93313E-03 Markov E=    -411.2995279     t=   671897.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     165901 E=     -411.2995087022 steps=  333 RMS= 0.90773E-03 Markov E=    -411.2995279     t=   671898.0
Qu     165902 E=     -397.3589444207 steps=  456 RMS= 0.93534E-03 Markov E=    -411.2995087     t=   671899.3
Qu     165903 E=     -406.5387294165 steps=  840 RMS= 0.99461E-03 Markov E=    -411.2995087     t=   671902.3
Qu     165904 E=     -382.9204070871 steps=  704 RMS= 0.90298E-03 Markov E=    -411.2995087     t=   671904.8
Qu     165905 E=     -389.9620889674 steps=  880 RMS= 0.88726E-03 Markov E=    -411.2995087     t=   671907.9
Qu     165906 E=     -396.3226487302 steps=  380 RMS= 0.87996E-03 Markov E=    -411.2995087     t=   671909.0
Qu     165907 E=     -407.0093068092 steps=  422 RMS= 0.96302E-03 Markov E=    -411.2995087     t=   671910.2
Qu     165908 E=     -381.9330408297 steps=  842 RMS= 0.78745E-03 Markov E=    -411.2995087     t=   671913.2
Qu     165909 E=     -384.7454864004 steps=  706 RMS= 0.90524E-03 Markov E=    -411.2995087     t=   671915.6
Qu     165910 E=     -411.2995266964 steps=  446 RMS= 0.98227E-03 Markov E=    -411.2995087     t=   671916.9
Qu     165911 E=     -406.5295534500 steps=  411 RMS= 0.82258E-03 Markov E=    -411.2995267     t=   671918.1
Qu     165912 E=     -398.9549486751 steps=  442 RMS= 0.99572E-03 Markov E=    -411.2995267     t=   671919.4
Qu     165913 E=     -407.0093286251 steps=  460 RMS= 0.91566E-03 Markov E=    -411.2995267     t=   671920.7
Qu     165914 E=     -393.7493940294 steps=  691 RMS= 0.91021E-03 Markov E=    -411.2995267     t=   671923.1
Qu     165915 E=     -401.6600428587 steps=  456 RMS= 0.93585E-03 Markov E=    -411.2995267     t=   671924.5
Qu     165916 E=     -411.2995182957 steps=  391 RMS= 0.93346E-03 Markov E=    -411.2995267     t=   671925.5
Qu     165917 E=     -411.2995140288 steps=  404 RMS= 0.89853E-03 Markov E=    -411.2995183     t=   671926.6
WARNING - Quench  165918  did not converge
Qu     165918 E=   971356.8780108663 steps=10000 RMS=  1.2353     Markov E=    -411.2995140     t=   671971.4
Qu     165919 E=     -398.5939654828 steps=  534 RMS= 0.72182E-03 Markov E=    -411.2995140     t=   671973.1
Qu     165920 E=     -399.0086242049 steps=  381 RMS= 0.99737E-03 Markov E=    -411.2995140     t=   671974.1
Qu     165921 E=     -411.2995090463 steps=  360 RMS= 0.98867E-03 Markov E=    -411.2995140     t=   671975.1
Qu     165922 E=     -402.1570575492 steps=  868 RMS= 0.90195E-03 Markov E=    -411.2995090     t=   671978.3
Qu     165923 E=     -411.2995239489 steps=  356 RMS= 0.98941E-03 Markov E=    -411.2995090     t=   671979.2
Qu     165924 E=     1581.9341252176 steps=  497 RMS= 0.85539E-03 Markov E=    -411.2995239     t=   671980.7
Qu     165925 E=     -407.6915887679 steps=  550 RMS= 0.98701E-03 Markov E=    -411.2995239     t=   671982.5
Qu     165926 E=     -411.2995204466 steps=  371 RMS= 0.65203E-03 Markov E=    -411.2995239     t=   671983.5
Qu     165927 E=     -408.3452095691 steps=  504 RMS= 0.89683E-03 Markov E=    -411.2995204     t=   671985.1
Qu     165928 E=     -411.2995166739 steps=  333 RMS= 0.90801E-03 Markov E=    -411.2995204     t=   671986.0
Qu     165929 E=     -411.2995199858 steps=  380 RMS= 0.91524E-03 Markov E=    -411.2995167     t=   671987.0
Qu     165930 E=     -397.9912926267 steps=  657 RMS= 0.93931E-03 Markov E=    -411.2995200     t=   671989.3
Qu     165931 E=     -406.5295975920 steps=  544 RMS= 0.95389E-03 Markov E=    -411.2995200     t=   671991.0
Qu     165932 E=     -406.5369439306 steps=  691 RMS= 0.94027E-03 Markov E=    -411.2995200     t=   671993.4
Qu     165933 E=     -411.2995640425 steps=  764 RMS= 0.54445E-03 Markov E=    -411.2995200     t=   671996.1
Qu     165934 E=     -411.2995188311 steps=  340 RMS= 0.97311E-03 Markov E=    -411.2995640     t=   671997.0
Qu     165935 E=     -407.9483674936 steps=  468 RMS= 0.73837E-03 Markov E=    -411.2995188     t=   671998.4
Qu     165936 E=     -406.5295465310 steps=  458 RMS= 0.96313E-03 Markov E=    -411.2995188     t=   671999.8
Qu     165937 E=   147601.4684723348 steps= 3621 RMS= 0.99639E-03 Markov E=    -411.2995188     t=   672016.0
Qu     165938 E=     -402.6642077340 steps=  719 RMS= 0.95882E-03 Markov E=    -411.2995188     t=   672018.5
Qu     165939 E=     -406.5295618384 steps=  422 RMS= 0.86063E-03 Markov E=    -411.2995188     t=   672019.7
Qu     165940 E=     -406.5295422824 steps=  427 RMS= 0.94870E-03 Markov E=    -411.2995188     t=   672020.9
Qu     165941 E=     -396.9906197568 steps=  620 RMS= 0.88581E-03 Markov E=    -411.2995188     t=   672023.0
Qu     165942 E=     -406.5295306032 steps=  445 RMS= 0.84774E-03 Markov E=    -411.2995188     t=   672024.3
Qu     165943 E=     -406.5295374926 steps=  482 RMS= 0.93808E-03 Markov E=    -411.2995188     t=   672025.7
Qu     165944 E=     -406.5295637309 steps=  479 RMS= 0.75562E-03 Markov E=    -411.2995188     t=   672027.2
Qu     165945 E=     4459.0221385672 steps=  647 RMS= 0.67941E-03 Markov E=    -411.2995188     t=   672029.4
Qu     165946 E=     -386.1954650884 steps=  767 RMS= 0.73617E-03 Markov E=    -411.2995188     t=   672032.1
Qu     165947 E=     -385.2415569739 steps=  541 RMS= 0.93277E-03 Markov E=    -411.2995188     t=   672033.7
Qu     165948 E=     -395.1523597173 steps=  620 RMS= 0.61693E-03 Markov E=    -411.2995188     t=   672035.8
Qu     165949 E=     -401.4614303102 steps=  558 RMS= 0.92546E-03 Markov E=    -411.2995188     t=   672037.6
Qu     165950 E=     -394.0132769064 steps=  749 RMS= 0.69710E-03 Markov E=    -411.2995188     t=   672040.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     165951 E=     -401.5557971983 steps=  407 RMS= 0.98016E-03 Markov E=    -411.2995188     t=   672041.4
Qu     165952 E=     -406.5295628934 steps=  410 RMS= 0.67106E-03 Markov E=    -411.2995188     t=   672042.6
Qu     165953 E=     -406.5295498766 steps=  453 RMS= 0.89927E-03 Markov E=    -411.2995188     t=   672043.9
Qu     165954 E=     -403.4925778027 steps=  600 RMS= 0.81774E-03 Markov E=    -411.2995188     t=   672045.9
Qu     165955 E=     -401.5593615649 steps=  463 RMS= 0.69848E-03 Markov E=    -411.2995188     t=   672047.3
Qu     165956 E=     -411.2995031619 steps=  413 RMS= 0.77475E-03 Markov E=    -411.2995188     t=   672048.4
Qu     165957 E=     -411.2995045634 steps=  339 RMS= 0.94232E-03 Markov E=    -411.2995032     t=   672049.3
Qu     165958 E=     -411.2995189182 steps=  337 RMS= 0.90108E-03 Markov E=    -411.2995046     t=   672050.2
Qu     165959 E=     -393.4317476883 steps=  724 RMS= 0.80420E-03 Markov E=    -411.2995189     t=   672052.7
Qu     165960 E=     -398.9549456649 steps=  407 RMS= 0.82338E-03 Markov E=    -411.2995189     t=   672053.9
Qu     165961 E=     -395.7660607048 steps=  602 RMS= 0.85712E-03 Markov E=    -411.2995189     t=   672055.8
Qu     165962 E=     -406.5295169727 steps=  593 RMS= 0.97569E-03 Markov E=    -411.2995189     t=   672057.8
Qu     165963 E=     -411.2995234661 steps=  468 RMS= 0.90811E-03 Markov E=    -411.2995189     t=   672059.2
Qu     165964 E=     -411.2994949648 steps=  371 RMS= 0.90922E-03 Markov E=    -411.2995235     t=   672060.2
Qu     165965 E=     -406.5516080609 steps=  465 RMS= 0.80913E-03 Markov E=    -411.2994950     t=   672061.6
Qu     165966 E=     -389.9235315533 steps=  549 RMS= 0.99329E-03 Markov E=    -411.2994950     t=   672063.4
Qu     165967 E=     -411.2995056620 steps=  390 RMS= 0.99769E-03 Markov E=    -411.2994950     t=   672064.5
Qu     165968 E=     -406.5295244981 steps=  447 RMS= 0.91778E-03 Markov E=    -411.2995057     t=   672065.8
Qu     165969 E=     -411.2995084382 steps=  455 RMS= 0.91281E-03 Markov E=    -411.2995057     t=   672067.1
Qu     165970 E=     -411.2994846052 steps=  277 RMS= 0.98038E-03 Markov E=    -411.2995084     t=   672067.8
Qu     165971 E=     -406.5295234236 steps=  389 RMS= 0.80259E-03 Markov E=    -411.2994846     t=   672068.9
Qu     165972 E=     -393.9258326535 steps=  593 RMS= 0.79472E-03 Markov E=    -411.2994846     t=   672070.8
Qu     165973 E=     -405.7216599216 steps=  738 RMS= 0.77139E-03 Markov E=    -411.2994846     t=   672073.4
Qu     165974 E=     -379.2821742166 steps=  551 RMS= 0.94854E-03 Markov E=    -411.2994846     t=   672075.1
Qu     165975 E=     -411.2995301717 steps=  434 RMS= 0.75605E-03 Markov E=    -411.2994846     t=   672076.4
Qu     165976 E=     -395.5837136130 steps=  807 RMS= 0.96868E-03 Markov E=    -411.2995302     t=   672079.3
Qu     165977 E=     -390.1907570710 steps=  779 RMS= 0.97672E-03 Markov E=    -411.2995302     t=   672082.1
Qu     165978 E=     -404.9663597781 steps=  452 RMS= 0.98606E-03 Markov E=    -411.2995302     t=   672083.4
Qu     165979 E=     -411.2994970091 steps=  334 RMS= 0.82588E-03 Markov E=    -411.2995302     t=   672084.2
Qu     165980 E=     -406.5296509161 steps=  456 RMS= 0.98476E-03 Markov E=    -411.2994970     t=   672085.6
Qu     165981 E=     -411.2995163045 steps=  448 RMS= 0.95626E-03 Markov E=    -411.2994970     t=   672086.9
Qu     165982 E=     -406.5365531751 steps=  561 RMS= 0.81757E-03 Markov E=    -411.2995163     t=   672088.7
Qu     165983 E=     -411.2994925032 steps=  335 RMS= 0.79773E-03 Markov E=    -411.2995163     t=   672089.5
Qu     165984 E=     -390.9594723403 steps=  728 RMS= 0.83082E-03 Markov E=    -411.2994925     t=   672092.1
Qu     165985 E=     -411.2995176520 steps=  375 RMS= 0.88369E-03 Markov E=    -411.2994925     t=   672093.1
Qu     165986 E=     -400.6287904218 steps=  675 RMS= 0.86745E-03 Markov E=    -411.2995177     t=   672095.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  165987  did not converge
Qu     165987 E=  1734954.5980260060 steps= 9404 RMS= 0.28908E-01 Markov E=    -411.2995177     t=   672138.9
Qu     165988 E=     -399.0490309545 steps=  433 RMS= 0.94840E-03 Markov E=    -411.2995177     t=   672140.2
Qu     165989 E=     -396.6891398974 steps=  690 RMS= 0.92286E-03 Markov E=    -411.2995177     t=   672142.6
Qu     165990 E=     -398.9549516976 steps=  379 RMS= 0.91976E-03 Markov E=    -411.2995177     t=   672143.7
Qu     165991 E=     -406.5295530717 steps=  450 RMS= 0.80063E-03 Markov E=    -411.2995177     t=   672145.0
Qu     165992 E=     -406.5295409621 steps=  428 RMS= 0.97923E-03 Markov E=    -411.2995177     t=   672146.2
Qu     165993 E=     -407.5223522566 steps=  361 RMS= 0.89909E-03 Markov E=    -411.2995177     t=   672147.2
Qu     165994 E=     -411.2995198566 steps=  386 RMS= 0.87433E-03 Markov E=    -411.2995177     t=   672148.3
Qu     165995 E=     -402.4715434368 steps=  451 RMS= 0.99485E-03 Markov E=    -411.2995199     t=   672149.6
Qu     165996 E=     -411.2995113574 steps=  486 RMS= 0.97928E-03 Markov E=    -411.2995199     t=   672151.1
Qu     165997 E=     -406.5295441279 steps=  370 RMS= 0.82766E-03 Markov E=    -411.2995114     t=   672152.1
Qu     165998 E=     -400.9220809049 steps=  494 RMS= 0.80087E-03 Markov E=    -411.2995114     t=   672153.6
Qu     165999 E=     -406.5295522538 steps=  460 RMS= 0.93869E-03 Markov E=    -411.2995114     t=   672155.0
Qu     166000 E=     -401.1903067650 steps=  655 RMS= 0.86890E-03 Markov E=    -411.2995114     t=   672157.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     166001 E=     -398.3043699086 steps=  555 RMS= 0.91604E-03 Markov E=    -411.2995114     t=   672159.0
Qu     166002 E=     -400.2011708930 steps=  476 RMS= 0.95684E-03 Markov E=    -411.2995114     t=   672160.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166003  did not converge
Qu     166003 E=   414856.8530662478 steps= 5502 RMS= 0.58471E-02 Markov E=    -411.2995114     t=   672185.5
Qu     166004 E=     -410.9032143765 steps=  407 RMS= 0.92821E-03 Markov E=    -411.2995114     t=   672186.7
Qu     166005 E=     -410.9032192054 steps=  381 RMS= 0.99681E-03 Markov E=    -410.9032144     t=   672187.7
Qu     166006 E=     -409.5114919586 steps=  430 RMS= 0.91745E-03 Markov E=    -410.9032192     t=   672189.0
Qu     166007 E=     -403.5941462017 steps=  471 RMS= 0.99222E-03 Markov E=    -409.5114920     t=   672190.4
Qu     166008 E=     -403.1152604751 steps=  540 RMS= 0.84132E-03 Markov E=    -409.5114920     t=   672192.1
Qu     166009 E=     -406.8413030762 steps=  605 RMS= 0.98107E-03 Markov E=    -409.5114920     t=   672194.1
Qu     166010 E=     -392.3468839667 steps=  714 RMS= 0.95015E-03 Markov E=    -409.5114920     t=   672196.6
Qu     166011 E=     -406.8413016877 steps=  619 RMS= 0.85461E-03 Markov E=    -409.5114920     t=   672198.6
Qu     166012 E=     -409.5114943522 steps=  364 RMS= 0.70248E-03 Markov E=    -409.5114920     t=   672199.6
Qu     166013 E=     -409.5114711492 steps=  454 RMS= 0.95994E-03 Markov E=    -409.5114944     t=   672200.9
Qu     166014 E=     -395.8857273265 steps=  614 RMS= 0.92387E-03 Markov E=    -409.5114711     t=   672202.9
Qu     166015 E=     -383.5840018392 steps=  780 RMS= 0.93760E-03 Markov E=    -409.5114711     t=   672205.7
Qu     166016 E=     -392.2308816088 steps=  466 RMS= 0.97320E-03 Markov E=    -409.5114711     t=   672207.0
Qu     166017 E=     -406.8148019809 steps=  466 RMS= 0.87353E-03 Markov E=    -409.5114711     t=   672208.4
Qu     166018 E=     -396.6015028262 steps=  871 RMS= 0.86602E-03 Markov E=    -409.5114711     t=   672211.5
Qu     166019 E=     -408.9996256722 steps=  582 RMS= 0.93353E-03 Markov E=    -409.5114711     t=   672213.4
Qu     166020 E=     -395.8988291659 steps=  771 RMS= 0.96650E-03 Markov E=    -408.9996257     t=   672216.1
Qu     166021 E=     -388.4589874050 steps=  639 RMS= 0.94097E-03 Markov E=    -408.9996257     t=   672218.2
Qu     166022 E=     -410.3987382996 steps=  418 RMS= 0.85476E-03 Markov E=    -408.9996257     t=   672219.4
Qu     166023 E=     -400.3021020956 steps=  441 RMS= 0.76518E-03 Markov E=    -410.3987383     t=   672220.7
Qu     166024 E=     -410.3987241216 steps=  461 RMS= 0.96478E-03 Markov E=    -410.3987383     t=   672222.0
Qu     166025 E=     -391.5236471977 steps=  396 RMS= 0.57847E-03 Markov E=    -410.3987241     t=   672223.1
Qu     166026 E=     -406.1504388090 steps=  719 RMS= 0.64507E-03 Markov E=    -410.3987241     t=   672225.6
Qu     166027 E=     -394.8231767395 steps=  514 RMS= 0.84800E-03 Markov E=    -410.3987241     t=   672227.2
Qu     166028 E=     -406.1464405599 steps=  481 RMS= 0.97611E-03 Markov E=    -410.3987241     t=   672228.7
Qu     166029 E=     -410.3987246641 steps=  404 RMS= 0.96541E-03 Markov E=    -410.3987241     t=   672229.8
Qu     166030 E=     -395.2286144879 steps=  583 RMS= 0.93656E-03 Markov E=    -410.3987247     t=   672231.7
Qu     166031 E=     -397.7265153435 steps=  393 RMS= 0.84931E-03 Markov E=    -410.3987247     t=   672232.8
Qu     166032 E=     -410.3987385352 steps=  410 RMS= 0.89917E-03 Markov E=    -410.3987247     t=   672234.0
Qu     166033 E=     -385.3092829587 steps=  512 RMS= 0.71223E-03 Markov E=    -410.3987385     t=   672235.5
Qu     166034 E=     -409.8653960446 steps=  422 RMS= 0.93083E-03 Markov E=    -410.3987385     t=   672236.7
Qu     166035 E=     -406.0728146939 steps=  372 RMS= 0.94862E-03 Markov E=    -409.8653960     t=   672237.7
Qu     166036 E=     -409.8653849123 steps=  352 RMS= 0.99921E-03 Markov E=    -409.8653960     t=   672238.6
Qu     166037 E=     -399.0266201920 steps=  405 RMS= 0.91166E-03 Markov E=    -409.8653849     t=   672239.8
Qu     166038 E=     -410.3987302651 steps=  362 RMS= 0.85209E-03 Markov E=    -409.8653849     t=   672240.7
Qu     166039 E=     -396.0516474664 steps=  563 RMS= 0.96220E-03 Markov E=    -410.3987303     t=   672242.6
Qu     166040 E=     -406.1464107531 steps=  375 RMS= 0.91143E-03 Markov E=    -410.3987303     t=   672243.6
Qu     166041 E=     -399.5974449283 steps=  527 RMS= 0.91027E-03 Markov E=    -410.3987303     t=   672245.2
Qu     166042 E=     -405.9624299951 steps=  859 RMS= 0.91729E-03 Markov E=    -410.3987303     t=   672248.3
Qu     166043 E=     -396.5632382788 steps=  779 RMS= 0.95633E-03 Markov E=    -410.3987303     t=   672251.0
Qu     166044 E=     -406.1464459154 steps=  463 RMS= 0.87623E-03 Markov E=    -410.3987303     t=   672252.4
Qu     166045 E=     -410.3987192898 steps=  346 RMS= 0.86954E-03 Markov E=    -410.3987303     t=   672253.3
WARNING - Quench  166046  did not converge
Qu     166046 E=   968130.1348082288 steps=10000 RMS=  2.2070     Markov E=    -410.3987193     t=   672298.7
Qu     166047 E=     -406.1464498657 steps=  456 RMS= 0.95597E-03 Markov E=    -410.3987193     t=   672300.0
Qu     166048 E=     -406.1464238158 steps=  381 RMS= 0.95370E-03 Markov E=    -410.3987193     t=   672301.1
Qu     166049 E=     -406.1464499255 steps=  448 RMS= 0.94449E-03 Markov E=    -410.3987193     t=   672302.4
Qu     166050 E=     -401.8499204463 steps=  402 RMS= 0.95823E-03 Markov E=    -410.3987193     t=   672303.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     166051 E=     -410.3987254343 steps=  321 RMS= 0.94292E-03 Markov E=    -410.3987193     t=   672304.3
Qu     166052 E=     -401.9455358915 steps=  409 RMS= 0.97428E-03 Markov E=    -410.3987254     t=   672305.5
Qu     166053 E=     -407.8949471611 steps=  464 RMS= 0.79107E-03 Markov E=    -410.3987254     t=   672306.9
Qu     166054 E=     -409.8654081766 steps=  508 RMS= 0.86093E-03 Markov E=    -410.3987254     t=   672308.5
Qu     166055 E=     -410.9032324983 steps=  561 RMS= 0.97771E-03 Markov E=    -409.8654082     t=   672310.3
Qu     166056 E=     -410.9032273454 steps=  411 RMS= 0.87630E-03 Markov E=    -410.9032325     t=   672311.4
Qu     166057 E=     -400.8595458955 steps=  661 RMS= 0.84207E-03 Markov E=    -410.9032273     t=   672313.6
Qu     166058 E=     -400.3117938913 steps=  420 RMS= 0.99070E-03 Markov E=    -410.9032273     t=   672314.8
Qu     166059 E=     -399.3076360716 steps=  436 RMS= 0.80515E-03 Markov E=    -410.9032273     t=   672316.1
Qu     166060 E=     -406.5302435811 steps=  719 RMS= 0.84873E-03 Markov E=    -410.9032273     t=   672318.5
Qu     166061 E=     -399.1427122785 steps=  459 RMS= 0.83320E-03 Markov E=    -410.9032273     t=   672319.9
Qu     166062 E=     -387.0870313265 steps=  793 RMS= 0.94511E-03 Markov E=    -410.9032273     t=   672322.7
Qu     166063 E=     -406.1870746395 steps=  482 RMS= 0.85315E-03 Markov E=    -410.9032273     t=   672324.2
Qu     166064 E=     -396.4805760394 steps=  711 RMS= 0.96965E-03 Markov E=    -410.9032273     t=   672326.6
Qu     166065 E=     -402.7676965119 steps=  410 RMS= 0.94277E-03 Markov E=    -410.9032273     t=   672327.8
Qu     166066 E=     -410.9184797019 steps=  781 RMS= 0.82409E-03 Markov E=    -410.9032273     t=   672330.5
Qu     166067 E=     -400.8593830621 steps=  473 RMS= 0.87270E-03 Markov E=    -410.9184797     t=   672332.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166068  did not converge
Qu     166068 E=     -387.6791570700 steps=  970 RMS=  1.0203     Markov E=    -410.9184797     t=   672335.7
Qu     166069 E=     -387.8025360130 steps=  659 RMS= 0.80844E-03 Markov E=    -410.9184797     t=   672337.9
Qu     166070 E=     -406.1871134764 steps=  418 RMS= 0.90823E-03 Markov E=    -410.9184797     t=   672339.1
Qu     166071 E=     -406.5295371689 steps=  429 RMS= 0.93225E-03 Markov E=    -410.9184797     t=   672340.3
Qu     166072 E=     -407.2990615467 steps=  453 RMS= 0.95590E-03 Markov E=    -410.9184797     t=   672341.7
Qu     166073 E=     -410.9032189603 steps=  424 RMS= 0.79286E-03 Markov E=    -410.9184797     t=   672342.9
Qu     166074 E=     -406.4510495905 steps=  636 RMS= 0.96891E-03 Markov E=    -410.9032190     t=   672345.0
Qu     166075 E=     -410.9031832862 steps=  312 RMS= 0.84612E-03 Markov E=    -410.9032190     t=   672345.8
Qu     166076 E=     -410.9031774142 steps=  421 RMS= 0.89704E-03 Markov E=    -410.9031833     t=   672347.0
Qu     166077 E=     -406.1871261345 steps=  427 RMS= 0.89176E-03 Markov E=    -410.9031774     t=   672348.2
Qu     166078 E=     -406.1870766221 steps=  314 RMS= 0.93972E-03 Markov E=    -406.1871261     t=   672349.0
Qu     166079 E=     -406.1871021694 steps=  376 RMS= 0.96270E-03 Markov E=    -406.1870766     t=   672350.1
Qu     166080 E=     -410.9032243435 steps=  489 RMS= 0.91118E-03 Markov E=    -406.1871022     t=   672351.6
Qu     166081 E=     -410.9032111294 steps=  391 RMS= 0.95869E-03 Markov E=    -410.9032243     t=   672352.6
Qu     166082 E=     -400.8593387004 steps=  350 RMS= 0.99812E-03 Markov E=    -410.9032111     t=   672353.5
Qu     166083 E=     -386.5380352294 steps=  832 RMS= 0.73115E-03 Markov E=    -410.9032111     t=   672356.5
Qu     166084 E=     -410.9032203610 steps=  435 RMS= 0.92296E-03 Markov E=    -410.9032111     t=   672357.8
Qu     166085 E=     -410.9032246600 steps=  395 RMS= 0.96117E-03 Markov E=    -410.9032204     t=   672358.9
Qu     166086 E=     -386.4415490524 steps=  816 RMS= 0.50423E-03 Markov E=    -410.9032247     t=   672361.8
Qu     166087 E=     -406.1871260451 steps=  463 RMS= 0.88944E-03 Markov E=    -410.9032247     t=   672363.2
Qu     166088 E=     -391.3074478081 steps=  864 RMS= 0.98823E-03 Markov E=    -410.9032247     t=   672366.3
Qu     166089 E=     -399.0499136443 steps=  510 RMS= 0.77189E-03 Markov E=    -410.9032247     t=   672367.9
Qu     166090 E=     -411.2995158569 steps=  436 RMS= 0.88825E-03 Markov E=    -410.9032247     t=   672369.1
Qu     166091 E=     -406.5295543754 steps=  460 RMS= 0.90024E-03 Markov E=    -411.2995159     t=   672370.5
Qu     166092 E=     -411.2995125828 steps=  472 RMS= 0.99788E-03 Markov E=    -411.2995159     t=   672371.9
Qu     166093 E=     -401.4927167620 steps=  607 RMS= 0.94322E-03 Markov E=    -411.2995126     t=   672373.9
Qu     166094 E=     -392.9687064660 steps=  649 RMS= 0.98216E-03 Markov E=    -411.2995126     t=   672376.1
Qu     166095 E=     -411.2995009257 steps=  329 RMS= 0.98363E-03 Markov E=    -411.2995126     t=   672376.9
Qu     166096 E=     -406.5295588185 steps=  499 RMS= 0.98239E-03 Markov E=    -411.2995009     t=   672378.5
Qu     166097 E=     -406.5295073900 steps=  570 RMS= 0.88751E-03 Markov E=    -406.5295588     t=   672380.3
Qu     166098 E=     -406.5295387082 steps=  589 RMS= 0.95355E-03 Markov E=    -406.5295074     t=   672382.3
Qu     166099 E=     -406.5295344063 steps=  496 RMS= 0.96619E-03 Markov E=    -406.5295387     t=   672383.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166100  did not converge
Qu     166100 E=   557877.0238897735 steps= 5813 RMS= 0.12232E-01 Markov E=    -406.5295344     t=   672410.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     166101 E=     -406.5295497572 steps=  476 RMS= 0.91962E-03 Markov E=    -406.5295344     t=   672411.7
Qu     166102 E=     -406.5295059083 steps=  459 RMS= 0.79848E-03 Markov E=    -406.5295498     t=   672413.1
Qu     166103 E=     -406.7213057104 steps=  412 RMS= 0.95718E-03 Markov E=    -406.5295059     t=   672414.3
Qu     166104 E=     -407.0380065165 steps=  384 RMS= 0.92607E-03 Markov E=    -406.7213057     t=   672415.3
Qu     166105 E=     -410.8370988273 steps=  911 RMS= 0.95949E-03 Markov E=    -407.0380065     t=   672418.7
Qu     166106 E=     -401.6563371400 steps=  642 RMS= 0.95839E-03 Markov E=    -410.8370988     t=   672420.9
Qu     166107 E=     -410.8371527979 steps=  403 RMS= 0.82387E-03 Markov E=    -410.8370988     t=   672422.0
Qu     166108 E=     -407.0379645638 steps=  632 RMS= 0.99399E-03 Markov E=    -410.8371528     t=   672424.2
Qu     166109 E=     -407.0380055718 steps=  666 RMS= 0.76065E-03 Markov E=    -407.0379646     t=   672426.5
Qu     166110 E=     -407.0380173556 steps=  514 RMS= 0.92935E-03 Markov E=    -407.0380056     t=   672428.2
Qu     166111 E=     -396.8376266158 steps=  670 RMS= 0.90093E-03 Markov E=    -407.0380174     t=   672430.4
Qu     166112 E=     -407.0380250429 steps=  549 RMS= 0.89204E-03 Markov E=    -407.0380174     t=   672432.2
Qu     166113 E=     -407.0307032297 steps=  793 RMS= 0.90567E-03 Markov E=    -407.0380250     t=   672435.0
Qu     166114 E=     -402.1956140286 steps=  509 RMS= 0.94486E-03 Markov E=    -407.0307032     t=   672436.6
Qu     166115 E=     -407.0380163944 steps=  581 RMS= 0.97669E-03 Markov E=    -407.0307032     t=   672438.5
Qu     166116 E=     -407.0380050635 steps=  330 RMS= 0.98786E-03 Markov E=    -407.0380164     t=   672439.4
Qu     166117 E=     -402.2260528103 steps=  441 RMS= 0.88971E-03 Markov E=    -407.0380051     t=   672440.7
Qu     166118 E=     -407.0380623677 steps=  445 RMS= 0.89513E-03 Markov E=    -407.0380051     t=   672442.0
Qu     166119 E=     -388.9014344047 steps=  982 RMS= 0.97172E-03 Markov E=    -407.0380624     t=   672445.7
Qu     166120 E=     -406.8922911277 steps=  692 RMS= 0.96226E-03 Markov E=    -407.0380624     t=   672448.0
Qu     166121 E=     -407.0380675766 steps=  684 RMS= 0.55757E-03 Markov E=    -406.8922911     t=   672450.4
Qu     166122 E=     -399.6794759445 steps=  521 RMS= 0.98787E-03 Markov E=    -407.0380676     t=   672452.0
Qu     166123 E=     -410.8371884763 steps=  607 RMS= 0.91488E-03 Markov E=    -407.0380676     t=   672454.0
Qu     166124 E=     -410.8371704741 steps=  373 RMS= 0.89841E-03 Markov E=    -410.8371885     t=   672455.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166125  did not converge
Qu     166125 E=   550048.5811707343 steps= 8600 RMS= 0.22596E-02 Markov E=    -410.8371705     t=   672493.7
Qu     166126 E=     -410.8371694478 steps=  304 RMS= 0.98571E-03 Markov E=    -410.8371705     t=   672494.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166127  did not converge
Qu     166127 E=     -399.5503101372 steps=  991 RMS=  20524.     Markov E=    -410.8371694     t=   672498.2
Qu     166128 E=     -391.4638521437 steps=  677 RMS= 0.95944E-03 Markov E=    -410.8371694     t=   672500.5
Qu     166129 E=     -407.0380503194 steps=  550 RMS= 0.93626E-03 Markov E=    -410.8371694     t=   672502.2
Qu     166130 E=     -396.0609734564 steps=  760 RMS= 0.82197E-03 Markov E=    -410.8371694     t=   672504.9
Qu     166131 E=     -402.7574711160 steps=  636 RMS= 0.87292E-03 Markov E=    -410.8371694     t=   672507.0
Qu     166132 E=     -407.0380585176 steps=  419 RMS= 0.93109E-03 Markov E=    -410.8371694     t=   672508.2
Qu     166133 E=     -407.0397939546 steps=  510 RMS= 0.91584E-03 Markov E=    -410.8371694     t=   672509.8
Qu     166134 E=     -407.0363582895 steps=  655 RMS= 0.99490E-03 Markov E=    -410.8371694     t=   672512.0
Qu     166135 E=     -396.9966237801 steps=  838 RMS= 0.75211E-03 Markov E=    -410.8371694     t=   672515.0
Qu     166136 E=     -399.0691711234 steps=  507 RMS= 0.98432E-03 Markov E=    -410.8371694     t=   672516.6
Qu     166137 E=     -389.3894812700 steps=  800 RMS= 0.40939E-03 Markov E=    -410.8371694     t=   672519.4
Qu     166138 E=     -396.3128226326 steps=  961 RMS= 0.93001E-03 Markov E=    -410.8371694     t=   672522.9
Qu     166139 E=     -407.0380562872 steps=  585 RMS= 0.75928E-03 Markov E=    -410.8371694     t=   672524.8
Qu     166140 E=     -394.4452062540 steps=  717 RMS= 0.91218E-03 Markov E=    -410.8371694     t=   672527.3
Qu     166141 E=     -407.0380646616 steps=  472 RMS= 0.96893E-03 Markov E=    -410.8371694     t=   672528.7
Qu     166142 E=     -409.6583296346 steps=  438 RMS= 0.97671E-03 Markov E=    -410.8371694     t=   672530.0
Qu     166143 E=     -410.8371907510 steps=  445 RMS= 0.93825E-03 Markov E=    -410.8371694     t=   672531.3
Qu     166144 E=     -394.5052585034 steps=  584 RMS= 0.96187E-03 Markov E=    -410.8371908     t=   672533.2
Qu     166145 E=     -399.1823675813 steps=  378 RMS= 0.85987E-03 Markov E=    -410.8371908     t=   672534.2
Qu     166146 E=     -410.8371628722 steps=  351 RMS= 0.98689E-03 Markov E=    -410.8371908     t=   672535.1
Qu     166147 E=     -407.0380654782 steps=  474 RMS= 0.98691E-03 Markov E=    -410.8371629     t=   672536.5
Qu     166148 E=     -407.0397756648 steps=  505 RMS= 0.95094E-03 Markov E=    -410.8371629     t=   672538.1
Qu     166149 E=     -403.9827316631 steps=  517 RMS= 0.90870E-03 Markov E=    -410.8371629     t=   672539.7
Qu     166150 E=     -407.0380499823 steps=  447 RMS= 0.82323E-03 Markov E=    -410.8371629     t=   672541.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     166151 E=     -370.6104194881 steps=  623 RMS= 0.97800E-03 Markov E=    -410.8371629     t=   672543.1
Qu     166152 E=     -410.8371922824 steps=  308 RMS= 0.82386E-03 Markov E=    -410.8371629     t=   672543.9
Qu     166153 E=     -406.3406271283 steps=  747 RMS= 0.98552E-03 Markov E=    -410.8371923     t=   672546.5
Qu     166154 E=     -410.8371556465 steps=  346 RMS= 0.98620E-03 Markov E=    -410.8371923     t=   672547.5
Qu     166155 E=     -399.2728063089 steps=  739 RMS= 0.80178E-03 Markov E=    -410.8371556     t=   672550.1
Qu     166156 E=     -407.0380319875 steps=  517 RMS= 0.99448E-03 Markov E=    -410.8371556     t=   672551.7
Qu     166157 E=     -408.3848407709 steps=  442 RMS= 0.97265E-03 Markov E=    -410.8371556     t=   672552.9
Qu     166158 E=     -399.1823543095 steps=  468 RMS= 0.68968E-03 Markov E=    -410.8371556     t=   672554.3
Qu     166159 E=     -410.8371797403 steps=  497 RMS= 0.94860E-03 Markov E=    -410.8371556     t=   672555.8
Qu     166160 E=     -402.7574725426 steps=  652 RMS= 0.90405E-03 Markov E=    -410.8371797     t=   672558.0
Qu     166161 E=     -410.8371958890 steps=  395 RMS= 0.82902E-03 Markov E=    -410.8371797     t=   672559.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166162  did not converge
Qu     166162 E=   164361.5564129951 steps=  281 RMS=  322.93     Markov E=    -410.8371959     t=   672560.5
Qu     166163 E=     -407.0380518045 steps=  596 RMS= 0.86636E-03 Markov E=    -410.8371959     t=   672562.5
Qu     166164 E=     -410.8371449897 steps=  378 RMS= 0.92243E-03 Markov E=    -410.8371959     t=   672563.5
Qu     166165 E=     -410.8371940070 steps=  508 RMS= 0.93881E-03 Markov E=    -410.8371450     t=   672565.0
Qu     166166 E=     -396.8314642171 steps=  792 RMS= 0.90279E-03 Markov E=    -410.8371940     t=   672567.9
Qu     166167 E=     -407.0380726565 steps=  513 RMS= 0.68944E-03 Markov E=    -410.8371940     t=   672569.4
Qu     166168 E=     -392.0468765676 steps=  719 RMS= 0.77923E-03 Markov E=    -410.8371940     t=   672572.0
Qu     166169 E=     -410.8371978220 steps=  406 RMS= 0.93753E-03 Markov E=    -410.8371940     t=   672573.1
Qu     166170 E=     -407.0380578127 steps=  497 RMS= 0.97500E-03 Markov E=    -410.8371978     t=   672574.6
Qu     166171 E=     -394.6249455245 steps=  757 RMS= 0.77413E-03 Markov E=    -410.8371978     t=   672577.3
Qu     166172 E=     -410.8371242003 steps=  699 RMS= 0.71857E-03 Markov E=    -410.8371978     t=   672579.7
Qu     166173 E=     -407.0380556962 steps=  460 RMS= 0.87119E-03 Markov E=    -410.8371242     t=   672581.1
Qu     166174 E=     -404.0389897584 steps=  499 RMS= 0.84363E-03 Markov E=    -410.8371242     t=   672582.6
Qu     166175 E=     -402.7596712772 steps=  747 RMS= 0.90292E-03 Markov E=    -410.8371242     t=   672585.3
Qu     166176 E=     -388.9784492913 steps=  926 RMS= 0.79947E-03 Markov E=    -410.8371242     t=   672588.7
Qu     166177 E=     -399.2727538562 steps=  841 RMS= 0.76867E-03 Markov E=    -410.8371242     t=   672591.7
Qu     166178 E=     -399.1823617503 steps=  420 RMS= 0.90803E-03 Markov E=    -410.8371242     t=   672592.9
Qu     166179 E=     -407.0380479051 steps=  515 RMS= 0.94485E-03 Markov E=    -410.8371242     t=   672594.5
Qu     166180 E=     -410.8371908593 steps=  384 RMS= 0.88931E-03 Markov E=    -410.8371242     t=   672595.5
Qu     166181 E=     -396.7353904830 steps=  760 RMS= 0.83739E-03 Markov E=    -410.8371909     t=   672598.2
Qu     166182 E=     -401.9914812811 steps=  459 RMS= 0.81268E-03 Markov E=    -410.8371909     t=   672599.6
Qu     166183 E=     -410.8371450706 steps=  343 RMS= 0.84901E-03 Markov E=    -410.8371909     t=   672600.5
Qu     166184 E=     -396.6652766308 steps=  547 RMS= 0.99331E-03 Markov E=    -410.8371451     t=   672602.3
Qu     166185 E=     -407.0380469832 steps=  647 RMS= 0.95673E-03 Markov E=    -410.8371451     t=   672604.5
Qu     166186 E=     -402.1919745686 steps=  503 RMS= 0.94821E-03 Markov E=    -410.8371451     t=   672606.1
Qu     166187 E=     -407.0380283855 steps=  730 RMS= 0.90796E-03 Markov E=    -410.8371451     t=   672608.6
Qu     166188 E=     -407.0284129346 steps=  613 RMS= 0.84281E-03 Markov E=    -410.8371451     t=   672610.7
Qu     166189 E=     -401.6563305375 steps=  454 RMS= 0.85745E-03 Markov E=    -410.8371451     t=   672612.0
Qu     166190 E=     -399.9726957722 steps=  612 RMS= 0.88620E-03 Markov E=    -410.8371451     t=   672614.1
Qu     166191 E=     -407.0380562287 steps=  478 RMS= 0.85319E-03 Markov E=    -410.8371451     t=   672615.5
Qu     166192 E=     -410.8371847536 steps=  568 RMS= 0.85884E-03 Markov E=    -410.8371451     t=   672617.3
Qu     166193 E=     -410.8371737542 steps=  364 RMS= 0.88978E-03 Markov E=    -410.8371848     t=   672618.3
Qu     166194 E=     -399.0499276896 steps=  557 RMS= 0.84937E-03 Markov E=    -410.8371738     t=   672620.1
Qu     166195 E=     -386.7605668099 steps=  858 RMS= 0.54884E-03 Markov E=    -410.8371738     t=   672623.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166196  did not converge
Qu     166196 E=   557943.8874149584 steps= 6994 RMS= 0.44396E-01 Markov E=    -410.8371738     t=   672654.8
Qu     166197 E=     -407.0379761604 steps=  724 RMS= 0.96340E-03 Markov E=    -410.8371738     t=   672657.4
Qu     166198 E=     -409.6583400859 steps=  664 RMS= 0.83752E-03 Markov E=    -410.8371738     t=   672659.6
Qu     166199 E=     -399.1824853431 steps=  695 RMS= 0.99818E-03 Markov E=    -410.8371738     t=   672662.0
Qu     166200 E=     -407.9802947617 steps=  716 RMS= 0.86401E-03 Markov E=    -410.8371738     t=   672664.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     166201 E=     -406.9518754597 steps=  951 RMS= 0.90830E-03 Markov E=    -410.8371738     t=   672668.0
Qu     166202 E=     -410.8371652843 steps=  333 RMS= 0.97271E-03 Markov E=    -410.8371738     t=   672668.9
Qu     166203 E=     -410.8371672735 steps=  411 RMS= 0.84022E-03 Markov E=    -410.8371653     t=   672670.0
Qu     166204 E=     -410.8371722381 steps=  428 RMS= 0.98464E-03 Markov E=    -410.8371673     t=   672671.2
Qu     166205 E=     -410.8371738031 steps=  381 RMS= 0.98397E-03 Markov E=    -410.8371722     t=   672672.3
Qu     166206 E=     -403.6258207438 steps=  457 RMS= 0.84737E-03 Markov E=    -410.8371738     t=   672673.6
Qu     166207 E=     -411.4448961534 steps=  425 RMS= 0.99626E-03 Markov E=    -410.8371738     t=   672674.9
Qu     166208 E=     -396.6374835591 steps= 1770 RMS= 0.82698E-03 Markov E=    -411.4448962     t=   672682.1
Qu     166209 E=     -411.4448876621 steps=  451 RMS= 0.98545E-03 Markov E=    -411.4448962     t=   672683.4
Qu     166210 E=     -406.7212815214 steps=  905 RMS= 0.66254E-03 Markov E=    -411.4448877     t=   672686.8
Qu     166211 E=     -395.0983472126 steps=  653 RMS= 0.83029E-03 Markov E=    -411.4448877     t=   672689.1
Qu     166212 E=     -411.4448761765 steps=  415 RMS= 0.81552E-03 Markov E=    -411.4448877     t=   672690.3
Qu     166213 E=     -411.4449167304 steps=  348 RMS= 0.90204E-03 Markov E=    -411.4448762     t=   672691.2
Qu     166214 E=     -406.7213310295 steps=  729 RMS= 0.51939E-03 Markov E=    -411.4449167     t=   672693.8
Qu     166215 E=     -411.4449057801 steps=  346 RMS= 0.96264E-03 Markov E=    -411.4449167     t=   672694.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166216  did not converge
Qu     166216 E=   557867.8309447607 steps= 8716 RMS= 0.94318E-02 Markov E=    -411.4449058     t=   672735.2
Qu     166217 E=     -393.8083172623 steps=  476 RMS= 0.90333E-03 Markov E=    -411.4449058     t=   672736.5
Qu     166218 E=     -405.8784284288 steps=  426 RMS= 0.99056E-03 Markov E=    -411.4449058     t=   672737.7
Qu     166219 E=     -392.8767611467 steps=  942 RMS= 0.86789E-03 Markov E=    -411.4449058     t=   672741.3
Qu     166220 E=     -401.1037919784 steps=  561 RMS= 0.94417E-03 Markov E=    -411.4449058     t=   672743.1
Qu     166221 E=     -377.8999834514 steps=  881 RMS= 0.79474E-03 Markov E=    -411.4449058     t=   672746.3
Qu     166222 E=     -394.1049601917 steps=  555 RMS= 0.91446E-03 Markov E=    -411.4449058     t=   672748.1
Qu     166223 E=     -406.7213626950 steps=  493 RMS= 0.85224E-03 Markov E=    -411.4449058     t=   672749.6
Qu     166224 E=     -400.3949761237 steps=  892 RMS= 0.54432E-03 Markov E=    -411.4449058     t=   672752.8
Qu     166225 E=     -391.3244733328 steps=  737 RMS= 0.71005E-03 Markov E=    -411.4449058     t=   672755.4
Qu     166226 E=     -411.4448863818 steps=  343 RMS= 0.86935E-03 Markov E=    -411.4449058     t=   672756.3
Qu     166227 E=     -406.7212919876 steps=  444 RMS= 0.81421E-03 Markov E=    -411.4448864     t=   672757.6
Qu     166228 E=     -406.7212898260 steps=  914 RMS= 0.98463E-03 Markov E=    -411.4448864     t=   672761.0
Qu     166229 E=     -371.1924021989 steps=  710 RMS= 0.84421E-03 Markov E=    -411.4448864     t=   672763.4
Qu     166230 E=     -399.0499753614 steps=  417 RMS= 0.76987E-03 Markov E=    -411.4448864     t=   672764.7
Qu     166231 E=     -411.4448770236 steps=  322 RMS= 0.96481E-03 Markov E=    -411.4448864     t=   672765.6
Qu     166232 E=     -406.7213044790 steps=  482 RMS= 0.95950E-03 Markov E=    -411.4448770     t=   672767.2
Qu     166233 E=     -411.4449307715 steps=  966 RMS= 0.66748E-03 Markov E=    -411.4448770     t=   672771.5
Qu     166234 E=     -406.7213167735 steps=  440 RMS= 0.76693E-03 Markov E=    -411.4449308     t=   672772.9
Qu     166235 E=     -397.2699923414 steps=  601 RMS= 0.76150E-03 Markov E=    -411.4449308     t=   672775.1
Qu     166236 E=     -401.6701386301 steps=  836 RMS= 0.67059E-03 Markov E=    -411.4449308     t=   672778.6
Qu     166237 E=     -406.3776009133 steps=  415 RMS= 0.96633E-03 Markov E=    -411.4449308     t=   672779.9
Qu     166238 E=     -411.2994996091 steps=  376 RMS= 0.87522E-03 Markov E=    -411.4449308     t=   672781.0
Qu     166239 E=     -411.2993853983 steps=  417 RMS= 0.90126E-03 Markov E=    -411.2994996     t=   672782.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166240  did not converge
Qu     166240 E=   563064.3681409825 steps= 8473 RMS= 0.29514E-01 Markov E=    -411.2993854     t=   672829.5
Qu     166241 E=     -406.5295261071 steps=  719 RMS= 0.76074E-03 Markov E=    -411.2993854     t=   672832.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166242  did not converge
Qu     166242 E=     -401.5585137293 steps=  993 RMS= 0.94856E-02 Markov E=    -411.2993854     t=   672836.8
Qu     166243 E=     -411.2995110622 steps=  493 RMS= 0.93081E-03 Markov E=    -411.2993854     t=   672838.5
Qu     166244 E=     -383.5462404011 steps=  739 RMS= 0.98233E-03 Markov E=    -411.2995111     t=   672841.1
Qu     166245 E=     -398.9549671072 steps=  406 RMS= 0.81428E-03 Markov E=    -411.2995111     t=   672842.3
Qu     166246 E=     -406.5295263757 steps=  561 RMS= 0.89978E-03 Markov E=    -411.2995111     t=   672844.0
Qu     166247 E=     -406.5295308010 steps=  488 RMS= 0.84742E-03 Markov E=    -411.2995111     t=   672845.5
Qu     166248 E=     -411.2995195306 steps=  488 RMS= 0.98864E-03 Markov E=    -411.2995111     t=   672847.0
Qu     166249 E=     -411.2995126495 steps=  346 RMS= 0.82081E-03 Markov E=    -411.2995195     t=   672847.9
Qu     166250 E=     -394.5646750792 steps=  598 RMS= 0.83179E-03 Markov E=    -411.2995126     t=   672849.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     166251 E=     -406.5295318265 steps=  488 RMS= 0.97173E-03 Markov E=    -411.2995126     t=   672851.4
Qu     166252 E=     -400.9097938039 steps=  611 RMS= 0.75339E-03 Markov E=    -411.2995126     t=   672853.4
Qu     166253 E=     -384.9653002273 steps=  528 RMS= 0.96220E-03 Markov E=    -411.2995126     t=   672855.1
Qu     166254 E=     -411.2994862838 steps=  317 RMS= 0.90572E-03 Markov E=    -411.2995126     t=   672855.9
Qu     166255 E=     -406.5295364338 steps=  386 RMS= 0.87834E-03 Markov E=    -411.2994863     t=   672857.0
Qu     166256 E=     -401.1766913610 steps=  864 RMS= 0.88615E-03 Markov E=    -411.2994863     t=   672860.0
Qu     166257 E=     -406.5295272157 steps=  411 RMS= 0.98539E-03 Markov E=    -411.2994863     t=   672861.2
Qu     166258 E=     -411.2995157285 steps=  312 RMS= 0.83405E-03 Markov E=    -411.2994863     t=   672862.0
Qu     166259 E=     -392.3643601585 steps=  420 RMS= 0.92621E-03 Markov E=    -411.2995157     t=   672863.2
Qu     166260 E=     -401.5593825564 steps=  608 RMS= 0.93075E-03 Markov E=    -411.2995157     t=   672865.2
Qu     166261 E=     -411.2995673244 steps=  457 RMS= 0.95617E-03 Markov E=    -411.2995157     t=   672866.5
Qu     166262 E=     -389.0305697955 steps=  574 RMS= 0.86645E-03 Markov E=    -411.2995673     t=   672868.4
Qu     166263 E=     -375.8656683910 steps=  750 RMS= 0.87488E-03 Markov E=    -411.2995673     t=   672870.8
Qu     166264 E=     -406.5295423231 steps=  467 RMS= 0.94587E-03 Markov E=    -411.2995673     t=   672872.2
Qu     166265 E=     -399.2134591449 steps=  535 RMS= 0.84511E-03 Markov E=    -411.2995673     t=   672873.9
Qu     166266 E=     -384.9288892104 steps=  648 RMS= 0.76766E-03 Markov E=    -411.2995673     t=   672876.0
Qu     166267 E=     -392.5560452635 steps=  494 RMS= 0.82527E-03 Markov E=    -411.2995673     t=   672877.5
Qu     166268 E=     -406.5295366109 steps=  479 RMS= 0.88171E-03 Markov E=    -411.2995673     t=   672879.0
Qu     166269 E=     -411.2994956733 steps=  349 RMS= 0.98223E-03 Markov E=    -411.2995673     t=   672879.9
Qu     166270 E=     -411.2994819017 steps=  329 RMS= 0.99761E-03 Markov E=    -411.2994957     t=   672880.8
Qu     166271 E=     -406.5295372330 steps=  700 RMS= 0.76029E-03 Markov E=    -411.2994819     t=   672883.2
Qu     166272 E=     -406.5374769715 steps=  671 RMS= 0.98873E-03 Markov E=    -411.2994819     t=   672885.4
Qu     166273 E=     -391.8253646891 steps=  513 RMS= 0.87686E-03 Markov E=    -411.2994819     t=   672887.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166274  did not converge
Qu     166274 E=   557873.9586037536 steps= 4712 RMS= 0.51450E-02 Markov E=    -411.2994819     t=   672908.6
Qu     166275 E=     -411.2995263902 steps=  586 RMS= 0.74600E-03 Markov E=    -411.2994819     t=   672910.5
Qu     166276 E=     -398.9549435065 steps=  423 RMS= 0.86001E-03 Markov E=    -411.2995264     t=   672911.7
Qu     166277 E=     -389.8838025950 steps=  676 RMS= 0.95618E-03 Markov E=    -411.2995264     t=   672914.1
Qu     166278 E=     -406.5295292142 steps=  398 RMS= 0.87981E-03 Markov E=    -411.2995264     t=   672915.2
Qu     166279 E=     -387.4191838082 steps=  568 RMS= 0.86877E-03 Markov E=    -411.2995264     t=   672917.0
Qu     166280 E=     -401.1770560191 steps=  719 RMS= 0.96936E-03 Markov E=    -411.2995264     t=   672919.5
Qu     166281 E=     -406.5295632766 steps=  578 RMS= 0.78364E-03 Markov E=    -411.2995264     t=   672921.3
Qu     166282 E=     -400.6288180545 steps=  746 RMS= 0.99639E-03 Markov E=    -411.2995264     t=   672924.0
Qu     166283 E=     -406.5432855417 steps=  648 RMS= 0.99366E-03 Markov E=    -411.2995264     t=   672926.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166284  did not converge
Qu     166284 E=     -382.2023736808 steps=  985 RMS= 0.20838     Markov E=    -411.2995264     t=   672930.0
Qu     166285 E=     -406.5454262929 steps=  824 RMS= 0.83182E-03 Markov E=    -411.2995264     t=   672932.9
Qu     166286 E=     -411.2994603019 steps=  425 RMS= 0.95119E-03 Markov E=    -411.2995264     t=   672934.1
Qu     166287 E=     -411.2995018454 steps=  299 RMS= 0.98600E-03 Markov E=    -411.2994603     t=   672934.9
Qu     166288 E=     -411.2994903872 steps=  241 RMS= 0.92089E-03 Markov E=    -411.2995018     t=   672935.5
Qu     166289 E=     -401.5558241304 steps=  429 RMS= 0.85792E-03 Markov E=    -411.2994904     t=   672936.7
Qu     166290 E=     -406.8597594845 steps=  500 RMS= 0.66188E-03 Markov E=    -411.2994904     t=   672938.3
Qu     166291 E=     -408.3452154296 steps=  486 RMS= 0.80019E-03 Markov E=    -411.2994904     t=   672939.7
Qu     166292 E=     -389.7144468019 steps=  634 RMS= 0.88730E-03 Markov E=    -411.2994904     t=   672941.9
Qu     166293 E=     -411.2995257861 steps=  312 RMS= 0.82275E-03 Markov E=    -411.2994904     t=   672942.7
Qu     166294 E=     2097.1063996797 steps=  644 RMS= 0.99099E-03 Markov E=    -411.2995258     t=   672944.9
Qu     166295 E=     -411.2995287548 steps=  319 RMS= 0.87046E-03 Markov E=    -411.2995258     t=   672945.7
Qu     166296 E=     -411.2995147083 steps=  282 RMS= 0.87923E-03 Markov E=    -411.2995288     t=   672946.4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166297  did not converge
Qu     166297 E=   407358.7834215072 steps= 4096 RMS= 0.27594E-02 Markov E=    -411.2995147     t=   672965.2
Qu     166298 E=     -406.5297433339 steps=  502 RMS= 0.98621E-03 Markov E=    -411.2995147     t=   672966.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166299  did not converge
Qu     166299 E=   418587.6896330644 steps= 6975 RMS= 0.37744E-02 Markov E=    -411.2995147     t=   672998.3
Qu     166300 E=     -410.6818160242 steps=  331 RMS= 0.94233E-03 Markov E=    -411.2995147     t=   672999.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     166301 E=     -411.2995187095 steps=  428 RMS= 0.95099E-03 Markov E=    -411.2995147     t=   673000.5
Qu     166302 E=     2105.1760048613 steps=  976 RMS= 0.72237E-03 Markov E=    -411.2995187     t=   673004.0
Qu     166303 E=     -411.2995011916 steps=  331 RMS= 0.94728E-03 Markov E=    -411.2995187     t=   673004.9
Qu     166304 E=     -406.5295476540 steps=  417 RMS= 0.95875E-03 Markov E=    -411.2995012     t=   673006.1
Qu     166305 E=     -411.2995307211 steps=  439 RMS= 0.72808E-03 Markov E=    -411.2995012     t=   673007.3
Qu     166306 E=     -411.2994722378 steps=  316 RMS= 0.98898E-03 Markov E=    -411.2995307     t=   673008.1
Qu     166307 E=     -406.5295467294 steps=  480 RMS= 0.84411E-03 Markov E=    -411.2994722     t=   673009.6
Qu     166308 E=     -411.2995266446 steps=  378 RMS= 0.70500E-03 Markov E=    -411.2994722     t=   673010.6
Qu     166309 E=     -403.3358984218 steps=  565 RMS= 0.87862E-03 Markov E=    -411.2995266     t=   673012.5
WARNING - Quench  166310  did not converge
Qu     166310 E=  2878750.4858077430 steps=10000 RMS=  10.198     Markov E=    -411.2995266     t=   673059.1
Qu     166311 E=     -406.5295542005 steps=  416 RMS= 0.89989E-03 Markov E=    -411.2995266     t=   673060.2
Qu     166312 E=     -406.5295462165 steps=  604 RMS= 0.96805E-03 Markov E=    -411.2995266     t=   673062.3
Qu     166313 E=     -400.8593588142 steps=  465 RMS= 0.99484E-03 Markov E=    -411.2995266     t=   673063.6
Qu     166314 E=     -394.2557048279 steps=  703 RMS= 0.83780E-03 Markov E=    -411.2995266     t=   673066.1
Qu     166315 E=     -411.2995045588 steps=  330 RMS= 0.90917E-03 Markov E=    -411.2995266     t=   673066.9
WARNING - Quench  166316  did not converge
Qu     166316 E=  1740584.6173131190 steps=10000 RMS=  2.0407     Markov E=    -411.2995046     t=   673112.2
Qu     166317 E=     -411.2995159505 steps=  373 RMS= 0.87931E-03 Markov E=    -411.2995046     t=   673113.3
Qu     166318 E=     -380.9273014999 steps=  799 RMS= 0.97718E-03 Markov E=    -411.2995160     t=   673116.1
Qu     166319 E=     -391.1374141597 steps=  718 RMS= 0.90965E-03 Markov E=    -411.2995160     t=   673118.6
Qu     166320 E=     -395.3080795975 steps=  544 RMS= 0.91134E-03 Markov E=    -411.2995160     t=   673120.4
Qu     166321 E=     -406.5555709876 steps=  483 RMS= 0.92197E-03 Markov E=    -411.2995160     t=   673121.8
Qu     166322 E=     -400.9098006837 steps=  566 RMS= 0.53367E-03 Markov E=    -411.2995160     t=   673123.6
Qu     166323 E=     -406.5295177661 steps=  425 RMS= 0.93960E-03 Markov E=    -411.2995160     t=   673124.8
Qu     166324 E=     -406.5299218305 steps=  808 RMS= 0.96838E-03 Markov E=    -406.5295178     t=   673127.7
Qu     166325 E=     -373.5266048036 steps=  644 RMS= 0.77582E-03 Markov E=    -406.5299218     t=   673129.9
Qu     166326 E=     -387.0523991682 steps=  843 RMS= 0.67915E-03 Markov E=    -406.5299218     t=   673132.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166327  did not converge
Qu     166327 E=   407364.0171839331 steps= 5759 RMS= 0.30679E-02 Markov E=    -406.5299218     t=   673159.7
Qu     166328 E=     -394.5864096627 steps=  738 RMS= 0.90238E-03 Markov E=    -406.5299218     t=   673162.2
Qu     166329 E=     1173.2692807182 steps=  827 RMS= 0.83652E-03 Markov E=    -406.5299218     t=   673165.2
Qu     166330 E=     -401.5557929902 steps=  403 RMS= 0.83241E-03 Markov E=    -406.5299218     t=   673166.3
Qu     166331 E=     -384.8876212466 steps=  487 RMS= 0.71977E-03 Markov E=    -406.5299218     t=   673167.8
Qu     166332 E=     -411.2995025306 steps=  514 RMS= 0.98870E-03 Markov E=    -406.5299218     t=   673169.4
Qu     166333 E=     -406.5293934654 steps=  499 RMS= 0.87002E-03 Markov E=    -411.2995025     t=   673170.9
Qu     166334 E=     -387.3061694137 steps=  833 RMS= 0.85176E-03 Markov E=    -411.2995025     t=   673173.9
Qu     166335 E=     -388.2862752644 steps=  786 RMS= 0.76325E-03 Markov E=    -411.2995025     t=   673176.7
Qu     166336 E=     -393.5337934346 steps=  587 RMS= 0.81378E-03 Markov E=    -411.2995025     t=   673178.6
Qu     166337 E=     -393.9016561282 steps=  620 RMS= 0.99621E-03 Markov E=    -411.2995025     t=   673180.7
Qu     166338 E=     -411.2995235247 steps=  415 RMS= 0.99915E-03 Markov E=    -411.2995025     t=   673181.9
Qu     166339 E=     -406.9902327790 steps=  491 RMS= 0.87423E-03 Markov E=    -411.2995235     t=   673183.4
Qu     166340 E=     -406.5295561086 steps=  392 RMS= 0.83218E-03 Markov E=    -411.2995235     t=   673184.5
Qu     166341 E=     -410.9031991380 steps=  629 RMS= 0.79086E-03 Markov E=    -411.2995235     t=   673186.7
Qu     166342 E=     -406.5371846167 steps=  733 RMS= 0.95970E-03 Markov E=    -410.9031991     t=   673189.3
Qu     166343 E=     -406.5295212183 steps=  412 RMS= 0.96593E-03 Markov E=    -406.5371846     t=   673190.4
Qu     166344 E=     -406.5295344965 steps=  396 RMS= 0.98812E-03 Markov E=    -406.5295212     t=   673191.5
Qu     166345 E=     -392.0686484835 steps=  603 RMS= 0.85350E-03 Markov E=    -406.5295345     t=   673193.5
Qu     166346 E=     -396.8434107152 steps=  605 RMS= 0.96044E-03 Markov E=    -406.5295345     t=   673195.6
Qu     166347 E=   147668.6175140183 steps= 3685 RMS= 0.87340E-03 Markov E=    -406.5295345     t=   673213.4
Qu     166348 E=     -406.5295418958 steps=  399 RMS= 0.86060E-03 Markov E=    -406.5295345     t=   673214.5
Qu     166349 E=     -406.5301400948 steps=  511 RMS= 0.84742E-03 Markov E=    -406.5295419     t=   673216.0
Qu     166350 E=     -401.4838212654 steps=  485 RMS= 0.98466E-03 Markov E=    -406.5301401     t=   673217.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     166351 E=     -393.8397984167 steps=  604 RMS= 0.85033E-03 Markov E=    -406.5301401     t=   673219.6
Qu     166352 E=     -411.2994878150 steps=  379 RMS= 0.90295E-03 Markov E=    -406.5301401     t=   673220.6
Qu     166353 E=     -394.9363878180 steps=  564 RMS= 0.97932E-03 Markov E=    -411.2994878     t=   673222.4
Qu     166354 E=     -406.2283004195 steps=  692 RMS= 0.94507E-03 Markov E=    -411.2994878     t=   673224.7
Qu     166355 E=     -394.0615268339 steps=  468 RMS= 0.81502E-03 Markov E=    -411.2994878     t=   673226.1
Qu     166356 E=     -411.2995121432 steps=  308 RMS= 0.94304E-03 Markov E=    -411.2994878     t=   673226.9
Qu     166357 E=     -406.1871024418 steps=  462 RMS= 0.96721E-03 Markov E=    -411.2995121     t=   673228.3
Qu     166358 E=     -411.2995256630 steps=  425 RMS= 0.99450E-03 Markov E=    -411.2995121     t=   673229.5
Qu     166359 E=     2112.2486070254 steps=  746 RMS= 0.84654E-03 Markov E=    -411.2995257     t=   673232.1
Qu     166360 E=     -389.8889608582 steps=  745 RMS= 0.87651E-03 Markov E=    -411.2995257     t=   673234.6
Qu     166361 E=     -406.5295455950 steps=  429 RMS= 0.83696E-03 Markov E=    -411.2995257     t=   673235.8
Qu     166362 E=     -394.4486105655 steps=  488 RMS= 0.68208E-03 Markov E=    -411.2995257     t=   673237.3
Qu     166363 E=     -411.2995331041 steps=  742 RMS= 0.83437E-03 Markov E=    -411.2995257     t=   673239.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166364  did not converge
Qu     166364 E=   550039.1345200286 steps= 9481 RMS= 0.15978E-01 Markov E=    -411.2995331     t=   673283.0
Qu     166365 E=     -395.7889354523 steps=  721 RMS= 0.86314E-03 Markov E=    -411.2995331     t=   673285.4
Qu     166366 E=     -406.5295637505 steps=  694 RMS= 0.75836E-03 Markov E=    -411.2995331     t=   673287.8
Qu     166367 E=     -408.3493507859 steps=  378 RMS= 0.91419E-03 Markov E=    -411.2995331     t=   673288.8
Qu     166368 E=     -401.4905891768 steps=  516 RMS= 0.86477E-03 Markov E=    -411.2995331     t=   673290.5
Qu     166369 E=     -406.5295360069 steps=  459 RMS= 0.90343E-03 Markov E=    -411.2995331     t=   673291.8
Qu     166370 E=     -398.9550731287 steps=  507 RMS= 0.97668E-03 Markov E=    -411.2995331     t=   673293.4
Qu     166371 E=     -411.2994999766 steps=  447 RMS= 0.90880E-03 Markov E=    -411.2995331     t=   673294.7
Qu     166372 E=     -393.9017573181 steps=  592 RMS= 0.78260E-03 Markov E=    -411.2995000     t=   673296.6
Qu     166373 E=     -406.5513491348 steps=  547 RMS= 0.86364E-03 Markov E=    -411.2995000     t=   673298.4
Qu     166374 E=     -392.2357209686 steps=  942 RMS= 0.99861E-03 Markov E=    -411.2995000     t=   673301.9
Qu     166375 E=     -411.2995106095 steps=  351 RMS= 0.88591E-03 Markov E=    -411.2995000     t=   673302.8
Qu     166376 E=     -392.5904510297 steps=  541 RMS= 0.91477E-03 Markov E=    -411.2995106     t=   673304.6
Qu     166377 E=     -411.0404096216 steps=  913 RMS= 0.67075E-03 Markov E=    -411.2995106     t=   673307.9
Qu     166378 E=     -406.5295572292 steps=  511 RMS= 0.92862E-03 Markov E=    -411.0404096     t=   673309.5
Qu     166379 E=     -406.5295461144 steps=  433 RMS= 0.93317E-03 Markov E=    -411.0404096     t=   673310.7
Qu     166380 E=     -411.2994542076 steps=  314 RMS= 0.82109E-03 Markov E=    -411.0404096     t=   673311.5
Qu     166381 E=     -411.2995144939 steps=  332 RMS= 0.95444E-03 Markov E=    -411.2994542     t=   673312.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166382  did not converge
Qu     166382 E=  1644849.3369117800 steps= 8927 RMS= 0.23502     Markov E=    -411.2995145     t=   673353.9
Qu     166383 E=     -386.1001211334 steps=  895 RMS= 0.90248E-03 Markov E=    -411.2995145     t=   673357.3
Qu     166384 E=     -411.2995205707 steps=  361 RMS= 0.94239E-03 Markov E=    -411.2995145     t=   673358.3
Qu     166385 E=     -405.8261285461 steps=  814 RMS= 0.88592E-03 Markov E=    -411.2995206     t=   673361.1
Qu     166386 E=     -401.4449038632 steps=  546 RMS= 0.87963E-03 Markov E=    -411.2995206     t=   673362.9
Qu     166387 E=     -406.5295349101 steps=  416 RMS= 0.94761E-03 Markov E=    -411.2995206     t=   673364.1
Qu     166388 E=     -400.6287885897 steps=  720 RMS= 0.67101E-03 Markov E=    -411.2995206     t=   673366.6
Qu     166389 E=     -391.6190287620 steps=  843 RMS= 0.95622E-03 Markov E=    -411.2995206     t=   673369.7
Qu     166390 E=     -401.5558391824 steps=  440 RMS= 0.87105E-03 Markov E=    -411.2995206     t=   673370.9
Qu     166391 E=     -411.2995173162 steps=  419 RMS= 0.99684E-03 Markov E=    -411.2995206     t=   673372.1
Qu     166392 E=     -411.2995089675 steps=  427 RMS= 0.93117E-03 Markov E=    -411.2995173     t=   673373.3
Qu     166393 E=     -375.4200792966 steps=  673 RMS= 0.97425E-03 Markov E=    -411.2995090     t=   673375.6
Qu     166394 E=     -406.5516366313 steps=  498 RMS= 0.76389E-03 Markov E=    -411.2995090     t=   673377.1
Qu     166395 E=     -395.7581743596 steps=  567 RMS= 0.85635E-03 Markov E=    -411.2995090     t=   673378.9
Qu     166396 E=     -411.2994986552 steps=  376 RMS= 0.97531E-03 Markov E=    -411.2995090     t=   673380.0
Qu     166397 E=     -408.3452054175 steps=  496 RMS= 0.84748E-03 Markov E=    -411.2994987     t=   673381.5
WARNING - Quench  166398  did not converge
Qu     166398 E= 13537188.5352311500 steps=10000 RMS=  404.10     Markov E=    -408.3452054     t=   673430.7
Qu     166399 E=     -408.3452095852 steps=  396 RMS= 0.82758E-03 Markov E=    -408.3452054     t=   673431.8
Qu     166400 E=     -408.3452159248 steps=  805 RMS= 0.94433E-03 Markov E=    -408.3452096     t=   673434.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     166401 E=     -393.9783481109 steps=  718 RMS= 0.87643E-03 Markov E=    -408.3452159     t=   673437.2
Qu     166402 E=     -408.3452247338 steps=  374 RMS= 0.77252E-03 Markov E=    -408.3452159     t=   673438.2
Qu     166403 E=     -400.0657536431 steps=  433 RMS= 0.97962E-03 Markov E=    -408.3452247     t=   673439.4
Qu     166404 E=     -408.3452176050 steps=  582 RMS= 0.84606E-03 Markov E=    -408.3452247     t=   673441.3
Qu     166405 E=     -408.3451809161 steps=  346 RMS= 0.95636E-03 Markov E=    -408.3452176     t=   673442.2
Qu     166406 E=     -391.7330545805 steps=  807 RMS= 0.97869E-03 Markov E=    -408.3451809     t=   673445.0
Qu     166407 E=     -400.2902691480 steps=  770 RMS= 0.60935E-03 Markov E=    -408.3451809     t=   673447.7
Qu     166408 E=     -393.9257083643 steps=  463 RMS= 0.96966E-03 Markov E=    -408.3451809     t=   673449.1
Qu     166409 E=     -408.3452216770 steps=  353 RMS= 0.96177E-03 Markov E=    -408.3451809     t=   673450.0
Qu     166410 E=     -387.2531642665 steps=  714 RMS= 0.80784E-03 Markov E=    -408.3452217     t=   673452.5
Qu     166411 E=     -408.3452266103 steps=  369 RMS= 0.93162E-03 Markov E=    -408.3452217     t=   673453.5
Qu     166412 E=     -406.5368439921 steps=  476 RMS= 0.92748E-03 Markov E=    -408.3452266     t=   673454.9
Qu     166413 E=     -395.3535567374 steps=  530 RMS= 0.96472E-03 Markov E=    -408.3452266     t=   673456.6
Qu     166414 E=     -408.3451699795 steps=  385 RMS= 0.90270E-03 Markov E=    -408.3452266     t=   673457.6
Qu     166415 E=     -384.6400027271 steps=  717 RMS= 0.99055E-03 Markov E=    -408.3451700     t=   673460.0
Qu     166416 E=     -400.2869891992 steps=  508 RMS= 0.92662E-03 Markov E=    -408.3451700     t=   673461.6
Qu     166417 E=     -400.0659667331 steps=  511 RMS= 0.81208E-03 Markov E=    -408.3451700     t=   673463.2
Qu     166418 E=     -394.4247794370 steps=  599 RMS= 0.91630E-03 Markov E=    -408.3451700     t=   673465.1
Qu     166419 E=     -379.8650903320 steps=  508 RMS= 0.90492E-03 Markov E=    -408.3451700     t=   673466.7
Qu     166420 E=     -388.3725330007 steps=  885 RMS= 0.81414E-03 Markov E=    -408.3451700     t=   673470.0
Qu     166421 E=     -394.9204495737 steps=  771 RMS= 0.90368E-03 Markov E=    -408.3451700     t=   673472.7
Qu     166422 E=     -398.0452503130 steps=  646 RMS= 0.83575E-03 Markov E=    -408.3451700     t=   673474.9
Qu     166423 E=     -408.3452096377 steps=  427 RMS= 0.92234E-03 Markov E=    -408.3451700     t=   673476.1
Qu     166424 E=     -391.0055847504 steps=  803 RMS= 0.97304E-03 Markov E=    -408.3452096     t=   673479.0
Qu     166425 E=     -398.9373375988 steps=  486 RMS= 0.99054E-03 Markov E=    -408.3452096     t=   673480.4
Qu     166426 E=     -394.4248303730 steps=  626 RMS= 0.90346E-03 Markov E=    -408.3452096     t=   673482.5
Qu     166427 E=     -408.3451883221 steps=  398 RMS= 0.95074E-03 Markov E=    -408.3452096     t=   673483.6
Qu     166428 E=     -403.3856000005 steps=  563 RMS= 0.90547E-03 Markov E=    -408.3451883     t=   673485.5
Qu     166429 E=     -386.9759200319 steps=  992 RMS= 0.84487E-03 Markov E=    -408.3451883     t=   673489.1
Qu     166430 E=     -400.2873747828 steps=  668 RMS= 0.88496E-03 Markov E=    -408.3451883     t=   673491.4
Qu     166431 E=     2102.1461848531 steps=  596 RMS= 0.97498E-03 Markov E=    -408.3451883     t=   673493.3
Qu     166432 E=     3262.1827864803 steps=  469 RMS= 0.92451E-03 Markov E=    -408.3451883     t=   673494.7
Qu     166433 E=     -402.5606754694 steps=  829 RMS= 0.87075E-03 Markov E=    -408.3451883     t=   673497.7
Qu     166434 E=     -394.4247604341 steps=  614 RMS= 0.93571E-03 Markov E=    -408.3451883     t=   673499.7
Qu     166435 E=     -396.7258117904 steps=  587 RMS= 0.96954E-03 Markov E=    -408.3451883     t=   673501.6
Qu     166436 E=     -398.0451864299 steps=  662 RMS= 0.91024E-03 Markov E=    -408.3451883     t=   673503.9
Qu     166437 E=     -401.4838366527 steps=  519 RMS= 0.96961E-03 Markov E=    -408.3451883     t=   673505.6
Qu     166438 E=     -397.6787602499 steps=  393 RMS= 0.88679E-03 Markov E=    -408.3451883     t=   673506.7
Qu     166439 E=     -408.3455842852 steps=  689 RMS= 0.77634E-03 Markov E=    -408.3451883     t=   673509.1
Qu     166440 E=     -380.5810935488 steps= 1067 RMS= 0.59978E-03 Markov E=    -408.3455843     t=   673513.1
Qu     166441 E=     -400.0659901400 steps=  481 RMS= 0.85777E-03 Markov E=    -408.3455843     t=   673514.6
Qu     166442 E=     -408.3452078951 steps=  396 RMS= 0.91025E-03 Markov E=    -408.3455843     t=   673515.7
Qu     166443 E=     -389.5766905073 steps=  458 RMS= 0.82914E-03 Markov E=    -408.3452079     t=   673517.0
Qu     166444 E=     -396.8574665975 steps=  600 RMS= 0.91640E-03 Markov E=    -408.3452079     t=   673519.0
Qu     166445 E=     -388.5530687703 steps=  676 RMS= 0.86806E-03 Markov E=    -408.3452079     t=   673521.3
Qu     166446 E=     -408.3452061701 steps=  321 RMS= 0.80237E-03 Markov E=    -408.3452079     t=   673522.2
Qu     166447 E=     -400.2597450556 steps=  754 RMS= 0.98922E-03 Markov E=    -408.3452062     t=   673524.7
Qu     166448 E=     -400.0659807184 steps=  597 RMS= 0.75668E-03 Markov E=    -408.3452062     t=   673526.7
Qu     166449 E=     -408.3451990438 steps=  347 RMS= 0.78683E-03 Markov E=    -408.3452062     t=   673527.6
Qu     166450 E=     -400.2870125752 steps=  548 RMS= 0.77824E-03 Markov E=    -408.3451990     t=   673529.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     166451 E=     -408.5300392118 steps=  850 RMS= 0.83484E-03 Markov E=    -408.3451990     t=   673532.4
Qu     166452 E=     -398.9373147249 steps=  503 RMS= 0.99976E-03 Markov E=    -408.5300392     t=   673533.9
Qu     166453 E=     -408.3452193133 steps=  368 RMS= 0.87438E-03 Markov E=    -408.5300392     t=   673534.9
Qu     166454 E=     -398.0452704503 steps=  489 RMS= 0.98441E-03 Markov E=    -408.3452193     t=   673536.4
Qu     166455 E=     -398.8683039406 steps=  606 RMS= 0.98743E-03 Markov E=    -408.3452193     t=   673538.4
Qu     166456 E=     -408.1906878466 steps=  895 RMS= 0.74744E-03 Markov E=    -408.3452193     t=   673541.6
Qu     166457 E=     -400.8646404024 steps=  398 RMS= 0.93175E-03 Markov E=    -408.1906878     t=   673542.7
Qu     166458 E=     -398.1749635300 steps=  414 RMS= 0.79624E-03 Markov E=    -408.1906878     t=   673543.8
Qu     166459 E=     -408.3452228701 steps=  369 RMS= 0.76364E-03 Markov E=    -408.1906878     t=   673544.8
Qu     166460 E=     -395.3535393073 steps=  584 RMS= 0.87436E-03 Markov E=    -408.3452229     t=   673546.7
Qu     166461 E=     -408.3451965701 steps=  413 RMS= 0.98726E-03 Markov E=    -408.3452229     t=   673547.9
Qu     166462 E=     -394.4244479527 steps=  629 RMS= 0.83274E-03 Markov E=    -408.3451966     t=   673550.0
Qu     166463 E=     -398.9373382708 steps=  428 RMS= 0.89477E-03 Markov E=    -408.3451966     t=   673551.2
Qu     166464 E=     -397.5157565379 steps=  392 RMS= 0.91253E-03 Markov E=    -408.3451966     t=   673552.3
Qu     166465 E=     -400.2870134155 steps=  561 RMS= 0.81265E-03 Markov E=    -408.3451966     t=   673554.1
Qu     166466 E=     -398.9373442849 steps=  501 RMS= 0.98175E-03 Markov E=    -408.3451966     t=   673555.6
Qu     166467 E=     -389.7521382310 steps=  900 RMS= 0.87976E-03 Markov E=    -408.3451966     t=   673558.9
Qu     166468 E=     -400.0659814948 steps=  515 RMS= 0.91478E-03 Markov E=    -408.3451966     t=   673560.5
Qu     166469 E=     -408.5735086544 steps= 1318 RMS= 0.87419E-03 Markov E=    -408.3451966     t=   673565.5
Qu     166470 E=     -388.7127885894 steps=  580 RMS= 0.85735E-03 Markov E=    -408.5735087     t=   673567.4
Qu     166471 E=     -398.7851185561 steps=  601 RMS= 0.98514E-03 Markov E=    -408.5735087     t=   673569.4
Qu     166472 E=     -393.5563654129 steps=  652 RMS= 0.94374E-03 Markov E=    -408.5735087     t=   673571.6
Qu     166473 E=     -387.2542282883 steps=  626 RMS= 0.91743E-03 Markov E=    -408.5735087     t=   673573.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166474  did not converge
Qu     166474 E=   557870.5212768293 steps= 5321 RMS= 0.10066E-01 Markov E=    -408.5735087     t=   673598.1
Qu     166475 E=     -386.4767400236 steps=  691 RMS= 0.68318E-03 Markov E=    -408.5735087     t=   673600.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166476  did not converge
Qu     166476 E=   401903.2785591796 steps= 4417 RMS= 0.11054E-01 Markov E=    -408.5735087     t=   673621.0
Qu     166477 E=     -408.5734992075 steps=  503 RMS= 0.79669E-03 Markov E=    -408.5735087     t=   673622.6
Qu     166478 E=     -403.8493738526 steps=  573 RMS= 0.90996E-03 Markov E=    -408.5734992     t=   673624.4
Qu     166479 E=     -403.8654402088 steps=  674 RMS= 0.86272E-03 Markov E=    -408.5734992     t=   673626.7
Qu     166480 E=     -403.8492753539 steps=  495 RMS= 0.78609E-03 Markov E=    -408.5734992     t=   673628.2
Qu     166481 E=     -401.0682428633 steps=  404 RMS= 0.79746E-03 Markov E=    -408.5734992     t=   673629.3
Qu     166482 E=     -403.8492619061 steps=  411 RMS= 0.82395E-03 Markov E=    -408.5734992     t=   673630.5
Qu     166483 E=     -388.6300086493 steps=  772 RMS= 0.95773E-03 Markov E=    -408.5734992     t=   673633.3
Qu     166484 E=     -385.7309360896 steps=  681 RMS= 0.96321E-03 Markov E=    -408.5734992     t=   673635.6
Qu     166485 E=     -411.2995320353 steps=  450 RMS= 0.86752E-03 Markov E=    -408.5734992     t=   673636.9
Qu     166486 E=     -411.2995189827 steps=  455 RMS= 0.84408E-03 Markov E=    -411.2995320     t=   673638.2
Qu     166487 E=     -406.5295639275 steps=  595 RMS= 0.81976E-03 Markov E=    -411.2995190     t=   673640.1
Qu     166488 E=     -406.5295481967 steps=  391 RMS= 0.82023E-03 Markov E=    -411.2995190     t=   673641.2
Qu     166489 E=     -411.2995083397 steps=  338 RMS= 0.94053E-03 Markov E=    -411.2995190     t=   673642.1
Qu     166490 E=     -411.2995280324 steps=  354 RMS= 0.92730E-03 Markov E=    -411.2995083     t=   673643.0
Qu     166491 E=     -401.4836212696 steps=  640 RMS= 0.91626E-03 Markov E=    -411.2995280     t=   673645.2
Qu     166492 E=     -411.2995173053 steps=  327 RMS= 0.77036E-03 Markov E=    -411.2995280     t=   673646.0
Qu     166493 E=     -406.5295524162 steps=  375 RMS= 0.87315E-03 Markov E=    -411.2995173     t=   673647.0
Qu     166494 E=     -396.1882600774 steps=  601 RMS= 0.91234E-03 Markov E=    -411.2995173     t=   673649.0
Qu     166495 E=     -395.7584323838 steps=  546 RMS= 0.89245E-03 Markov E=    -411.2995173     t=   673650.7
Qu     166496 E=     -397.7910324123 steps=  613 RMS= 0.91515E-03 Markov E=    -411.2995173     t=   673652.8
Qu     166497 E=     -383.1022660990 steps=  861 RMS= 0.89605E-03 Markov E=    -411.2995173     t=   673655.9
Qu     166498 E=     3268.0957972717 steps=  510 RMS= 0.89974E-03 Markov E=    -411.2995173     t=   673657.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166499  did not converge
Qu     166499 E=  1014866.3529728640 steps= 8087 RMS= 0.64185E-01 Markov E=    -411.2995173     t=   673695.9
Qu     166500 E=     -395.5998401486 steps=  499 RMS= 0.97004E-03 Markov E=    -411.2995173     t=   673697.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     166501 E=     -410.6818334720 steps=  455 RMS= 0.96275E-03 Markov E=    -411.2995173     t=   673698.8
Qu     166502 E=     -395.8037808379 steps=  475 RMS= 0.98263E-03 Markov E=    -410.6818335     t=   673700.3
Qu     166503 E=     -410.6818133393 steps=  597 RMS= 0.94290E-03 Markov E=    -410.6818335     t=   673702.3
Qu     166504 E=     -406.8413220448 steps=  462 RMS= 0.82910E-03 Markov E=    -410.6818133     t=   673703.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166505  did not converge
Qu     166505 E=   407364.7730338339 steps= 4942 RMS= 0.24653E-02 Markov E=    -410.6818133     t=   673726.3
Qu     166506 E=     -396.6652926233 steps=  644 RMS= 0.74661E-03 Markov E=    -410.6818133     t=   673728.5
Qu     166507 E=     -401.7345345426 steps=  863 RMS= 0.55539E-03 Markov E=    -410.6818133     t=   673731.6
Qu     166508 E=     -406.8413069796 steps=  519 RMS= 0.89757E-03 Markov E=    -410.6818133     t=   673733.2
Qu     166509 E=     -389.0328962887 steps=  540 RMS= 0.85776E-03 Markov E=    -410.6818133     t=   673734.9
Qu     166510 E=     -388.1618501026 steps=  779 RMS= 0.86514E-03 Markov E=    -410.6818133     t=   673737.7
Qu     166511 E=     -388.4594086419 steps=  603 RMS= 0.80286E-03 Markov E=    -410.6818133     t=   673739.7
Qu     166512 E=     -409.1194744721 steps=  431 RMS= 0.95114E-03 Markov E=    -410.6818133     t=   673740.9
Qu     166513 E=     -405.0118685674 steps=  491 RMS= 0.95558E-03 Markov E=    -409.1194745     t=   673742.4
Qu     166514 E=     -401.1491084754 steps=  511 RMS= 0.99199E-03 Markov E=    -409.1194745     t=   673744.0
Qu     166515 E=     -409.1194740924 steps=  382 RMS= 0.90571E-03 Markov E=    -409.1194745     t=   673745.1
Qu     166516 E=     -401.1488379752 steps=  535 RMS= 0.86267E-03 Markov E=    -409.1194741     t=   673746.7
Qu     166517 E=     -401.1491208784 steps=  542 RMS= 0.99183E-03 Markov E=    -409.1194741     t=   673748.5
Qu     166518 E=     -401.1491032385 steps=  454 RMS= 0.97214E-03 Markov E=    -409.1194741     t=   673749.8
Qu     166519 E=     -389.8857385512 steps=  459 RMS= 0.97201E-03 Markov E=    -409.1194741     t=   673751.1
Qu     166520 E=     -409.1194545094 steps=  298 RMS= 0.95801E-03 Markov E=    -409.1194741     t=   673751.8
Qu     166521 E=     -401.1490970690 steps=  712 RMS= 0.81913E-03 Markov E=    -409.1194545     t=   673754.3
Qu     166522 E=     -401.1491307027 steps=  601 RMS= 0.90774E-03 Markov E=    -409.1194545     t=   673756.3
Qu     166523 E=     -405.0171199908 steps=  509 RMS= 0.96538E-03 Markov E=    -409.1194545     t=   673757.8
Qu     166524 E=     -394.2237286718 steps=  585 RMS= 0.99916E-03 Markov E=    -409.1194545     t=   673759.7
Qu     166525 E=     -409.1194904869 steps=  500 RMS= 0.88360E-03 Markov E=    -409.1194545     t=   673761.2
Qu     166526 E=     -401.9502888668 steps=  488 RMS= 0.98642E-03 Markov E=    -409.1194905     t=   673762.7
Qu     166527 E=     -406.8413022712 steps=  480 RMS= 0.94378E-03 Markov E=    -409.1194905     t=   673764.1
Qu     166528 E=     -405.0118723276 steps=  466 RMS= 0.78697E-03 Markov E=    -409.1194905     t=   673765.5
Qu     166529 E=     -401.0984277011 steps=  869 RMS= 0.86917E-03 Markov E=    -409.1194905     t=   673768.5
Qu     166530 E=     -391.7662251128 steps=  416 RMS= 0.92679E-03 Markov E=    -409.1194905     t=   673769.7
Qu     166531 E=     -400.6903731829 steps=  596 RMS= 0.91409E-03 Markov E=    -409.1194905     t=   673771.6
Qu     166532 E=     -409.1194624220 steps=  379 RMS= 0.93619E-03 Markov E=    -409.1194905     t=   673772.7
Qu     166533 E=     -396.9910465879 steps=  447 RMS= 0.97466E-03 Markov E=    -409.1194624     t=   673774.0
Qu     166534 E=     -405.0457568946 steps=  971 RMS= 0.76585E-03 Markov E=    -409.1194624     t=   673777.5
Qu     166535 E=     -390.6369017216 steps=  691 RMS= 0.99287E-03 Markov E=    -409.1194624     t=   673779.8
Qu     166536 E=     -404.6576597773 steps=  535 RMS= 0.81377E-03 Markov E=    -409.1194624     t=   673781.5
Qu     166537 E=     -409.1194710451 steps=  287 RMS= 0.99223E-03 Markov E=    -409.1194624     t=   673782.3
Qu     166538 E=     -409.1194705468 steps=  360 RMS= 0.98166E-03 Markov E=    -409.1194710     t=   673783.2
Qu     166539 E=     -409.1194476926 steps=  351 RMS= 0.79154E-03 Markov E=    -409.1194705     t=   673784.2
Qu     166540 E=     -401.1491301877 steps=  500 RMS= 0.88003E-03 Markov E=    -409.1194477     t=   673785.7
Qu     166541 E=     -407.1694410943 steps=  413 RMS= 0.92624E-03 Markov E=    -409.1194477     t=   673786.8
Qu     166542 E=     -405.0404338624 steps=  572 RMS= 0.73666E-03 Markov E=    -407.1694411     t=   673788.7
Qu     166543 E=     -400.2921286732 steps=  568 RMS= 0.99142E-03 Markov E=    -407.1694411     t=   673790.5
Qu     166544 E=     -407.1694754179 steps=  318 RMS= 0.87746E-03 Markov E=    -407.1694411     t=   673791.3
Qu     166545 E=     -400.1343407927 steps=  449 RMS= 0.81244E-03 Markov E=    -407.1694754     t=   673792.6
Qu     166546 E=     -402.7433462766 steps=  466 RMS= 0.93023E-03 Markov E=    -407.1694754     t=   673793.9
Qu     166547 E=     2976.3410168518 steps=  711 RMS= 0.53657E-03 Markov E=    -407.1694754     t=   673796.4
Qu     166548 E=     -390.4558289103 steps=  645 RMS= 0.85916E-03 Markov E=    -407.1694754     t=   673798.4
Qu     166549 E=     -397.0474100106 steps=  620 RMS= 0.98302E-03 Markov E=    -407.1694754     t=   673800.5
Qu     166550 E=     2101.0704401986 steps=  835 RMS= 0.76571E-03 Markov E=    -407.1694754     t=   673803.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     166551 E=     -400.1343286830 steps=  397 RMS= 0.88636E-03 Markov E=    -407.1694754     t=   673804.5
Qu     166552 E=     -403.6270502508 steps=  812 RMS= 0.86513E-03 Markov E=    -407.1694754     t=   673807.3
Qu     166553 E=     -400.1343251457 steps=  394 RMS= 0.90988E-03 Markov E=    -407.1694754     t=   673808.4
Qu     166554 E=     -402.7433139510 steps=  449 RMS= 0.98795E-03 Markov E=    -407.1694754     t=   673809.7
Qu     166555 E=     -407.1694844632 steps=  367 RMS= 0.96632E-03 Markov E=    -407.1694754     t=   673810.7
Qu     166556 E=     -407.1694813910 steps=  321 RMS= 0.95964E-03 Markov E=    -407.1694845     t=   673811.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166557  did not converge
Qu     166557 E=   406316.8344355571 steps= 9084 RMS= 0.14092E-01 Markov E=    -407.1694814     t=   673853.0
Qu     166558 E=     -407.5223759554 steps=  477 RMS= 0.90128E-03 Markov E=    -407.1694814     t=   673854.4
Qu     166559 E=     -396.7832829878 steps=  627 RMS= 0.92170E-03 Markov E=    -407.5223760     t=   673856.5
Qu     166560 E=     -407.5223519150 steps=  346 RMS= 0.97036E-03 Markov E=    -407.5223760     t=   673857.4
Qu     166561 E=     -403.1523910386 steps=  478 RMS= 0.66331E-03 Markov E=    -407.5223519     t=   673858.8
Qu     166562 E=     -387.1018431406 steps= 1090 RMS= 0.58255E-03 Markov E=    -407.5223519     t=   673862.9
Qu     166563 E=     -399.6212402122 steps=  720 RMS= 0.96489E-03 Markov E=    -407.5223519     t=   673865.4
Qu     166564 E=     -407.5223748260 steps=  362 RMS= 0.90310E-03 Markov E=    -407.5223519     t=   673866.4
Qu     166565 E=     -394.0120062850 steps=  760 RMS= 0.77297E-03 Markov E=    -407.5223748     t=   673869.1
Qu     166566 E=     -395.8017501361 steps=  744 RMS= 0.85320E-03 Markov E=    -407.5223748     t=   673871.6
Qu     166567 E=     -399.6208304862 steps=  503 RMS= 0.65354E-03 Markov E=    -407.5223748     t=   673873.1
Qu     166568 E=     -381.7088405935 steps=  821 RMS= 0.91916E-03 Markov E=    -407.5223748     t=   673876.1
Qu     166569 E=     -395.7916472681 steps=  553 RMS= 0.82888E-03 Markov E=    -407.5223748     t=   673877.8
Qu     166570 E=     -403.1570990849 steps=  673 RMS= 0.90503E-03 Markov E=    -407.5223748     t=   673880.0
Qu     166571 E=     -403.3035333307 steps=  443 RMS= 0.92848E-03 Markov E=    -407.5223748     t=   673881.3
Qu     166572 E=     -403.1523852987 steps=  473 RMS= 0.69888E-03 Markov E=    -407.5223748     t=   673882.7
Qu     166573 E=     -399.6329628641 steps=  691 RMS= 0.92841E-03 Markov E=    -407.5223748     t=   673885.0
Qu     166574 E=     -403.1523676318 steps=  491 RMS= 0.96056E-03 Markov E=    -407.5223748     t=   673886.5
Qu     166575 E=     -407.5223304324 steps=  298 RMS= 0.87546E-03 Markov E=    -407.5223748     t=   673887.2
Qu     166576 E=     -399.6207769545 steps=  714 RMS= 0.86540E-03 Markov E=    -407.5223304     t=   673889.7
Qu     166577 E=     -397.0268202211 steps=  443 RMS= 0.94024E-03 Markov E=    -407.5223304     t=   673890.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166578  did not converge
Qu     166578 E=   401913.1902486561 steps= 7914 RMS= 0.52762E-02 Markov E=    -407.5223304     t=   673927.1
Qu     166579 E=     -407.5223727591 steps=  326 RMS= 0.97194E-03 Markov E=    -407.5223304     t=   673927.9
Qu     166580 E=     -410.6818424617 steps=  469 RMS= 0.86614E-03 Markov E=    -407.5223728     t=   673929.3
Qu     166581 E=     -383.0800149381 steps=  561 RMS= 0.86364E-03 Markov E=    -410.6818425     t=   673931.1
Qu     166582 E=     -406.8392392613 steps=  717 RMS= 0.98094E-03 Markov E=    -410.6818425     t=   673933.5
Qu     166583 E=     -377.2715977421 steps=  745 RMS= 0.98804E-03 Markov E=    -410.6818425     t=   673936.1
Qu     166584 E=     -410.6818255914 steps=  326 RMS= 0.85025E-03 Markov E=    -410.6818425     t=   673936.9
Qu     166585 E=     -406.8432972701 steps=  518 RMS= 0.87545E-03 Markov E=    -410.6818256     t=   673938.5
Qu     166586 E=     -410.6818198825 steps=  291 RMS= 0.96266E-03 Markov E=    -410.6818256     t=   673939.2
Qu     166587 E=     -399.0942667694 steps=  468 RMS= 0.86496E-03 Markov E=    -410.6818199     t=   673940.6
Qu     166588 E=     -391.7042866004 steps=  636 RMS= 0.89225E-03 Markov E=    -410.6818199     t=   673942.7
Qu     166589 E=     -399.0942717410 steps=  449 RMS= 0.90295E-03 Markov E=    -410.6818199     t=   673944.1
Qu     166590 E=     -397.6071540322 steps=  690 RMS= 0.51003E-03 Markov E=    -410.6818199     t=   673946.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166591  did not converge
Qu     166591 E=      708.8133121976 steps=   92 RMS=  19091.     Markov E=    -410.6818199     t=   673947.3
TRP   2 in SEG  1 has failed the amide bond check with angle60.055 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     166592 E=     -406.8413237335 steps=  473 RMS= 0.77556E-03 Markov E=    -410.6818199     t=   673948.7
Qu     166593 E=     -410.6818119300 steps=  319 RMS= 0.97149E-03 Markov E=    -410.6818199     t=   673949.5
Qu     166594 E=     -410.6818247099 steps=  381 RMS= 0.91597E-03 Markov E=    -410.6818119     t=   673950.5
Qu     166595 E=     -380.2194315252 steps=  820 RMS= 0.70590E-03 Markov E=    -410.6818247     t=   673953.4
Qu     166596 E=     -406.8413066671 steps=  459 RMS= 0.92922E-03 Markov E=    -410.6818247     t=   673954.7
Qu     166597 E=     -406.8413233996 steps=  519 RMS= 0.92007E-03 Markov E=    -410.6818247     t=   673956.3
Qu     166598 E=     -410.6818036602 steps=  362 RMS= 0.92363E-03 Markov E=    -410.6818247     t=   673957.3
Qu     166599 E=     -410.6818175891 steps=  323 RMS= 0.78581E-03 Markov E=    -410.6818037     t=   673958.1
Qu     166600 E=     -406.8413168709 steps=  469 RMS= 0.96999E-03 Markov E=    -410.6818176     t=   673959.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166601  did not converge
Qu     166601 E=   418580.0055996070 steps= 6560 RMS= 0.77943E-02 Markov E=    -406.8413169     t=   673989.2
Qu     166602 E=     -394.3328110849 steps=  644 RMS= 0.97002E-03 Markov E=    -406.8413169     t=   673991.4
Qu     166603 E=     -406.8413208772 steps=  395 RMS= 0.88573E-03 Markov E=    -406.8413169     t=   673992.4
Qu     166604 E=     -410.6818114745 steps=  689 RMS= 0.93329E-03 Markov E=    -406.8413209     t=   673994.8
Qu     166605 E=     -410.6818266509 steps=  365 RMS= 0.74672E-03 Markov E=    -410.6818115     t=   673995.7
Qu     166606 E=     -410.6817949233 steps=  455 RMS= 0.97098E-03 Markov E=    -410.6818267     t=   673997.1
Qu     166607 E=     -400.1844692588 steps=  453 RMS= 0.71879E-03 Markov E=    -410.6817949     t=   673998.4
Qu     166608 E=     -406.8413104194 steps=  400 RMS= 0.93792E-03 Markov E=    -410.6817949     t=   673999.5
Qu     166609 E=     -399.0942446196 steps=  629 RMS= 0.77005E-03 Markov E=    -410.6817949     t=   674001.5
Qu     166610 E=   147674.4871999332 steps= 4360 RMS= 0.94358E-03 Markov E=    -410.6817949     t=   674020.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166611  did not converge
Qu     166611 E=   557865.9609186081 steps= 4400 RMS= 0.48395E-02 Markov E=    -410.6817949     t=   674040.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166612  did not converge
Qu     166612 E=   414858.8094556589 steps= 3973 RMS= 0.32006E-02 Markov E=    -410.6817949     t=   674058.2
Qu     166613 E=     -406.8449866547 steps=  694 RMS= 0.98722E-03 Markov E=    -410.6817949     t=   674060.5
Qu     166614 E=     -406.8597666839 steps=  487 RMS= 0.85453E-03 Markov E=    -410.6817949     t=   674062.0
Qu     166615 E=     -410.6818191320 steps=  292 RMS= 0.95095E-03 Markov E=    -410.6817949     t=   674062.7
Qu     166616 E=     -410.6818199574 steps=  354 RMS= 0.84497E-03 Markov E=    -410.6818191     t=   674063.7
Qu     166617 E=     -406.8413174148 steps=  410 RMS= 0.80965E-03 Markov E=    -410.6818200     t=   674064.9
Qu     166618 E=     -410.6818010668 steps=  520 RMS= 0.97671E-03 Markov E=    -410.6818200     t=   674066.5
Qu     166619 E=     -410.6818218374 steps=  285 RMS= 0.84658E-03 Markov E=    -410.6818011     t=   674067.2
Qu     166620 E=     -399.0942427722 steps=  424 RMS= 0.97101E-03 Markov E=    -410.6818218     t=   674068.4
Qu     166621 E=     -410.6818150462 steps=  341 RMS= 0.97066E-03 Markov E=    -410.6818218     t=   674069.3
Qu     166622 E=     -392.3896264630 steps=  461 RMS= 0.95731E-03 Markov E=    -410.6818150     t=   674070.6
Qu     166623 E=     -410.6817951879 steps=  326 RMS= 0.86648E-03 Markov E=    -410.6818150     t=   674071.5
Qu     166624 E=     -398.1745335130 steps=  599 RMS= 0.98980E-03 Markov E=    -410.6817952     t=   674073.4
Qu     166625 E=     -406.8412977389 steps=  492 RMS= 0.98653E-03 Markov E=    -410.6817952     t=   674074.9
Qu     166626 E=     -406.8413027803 steps=  465 RMS= 0.89254E-03 Markov E=    -410.6817952     t=   674076.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166627  did not converge
Qu     166627 E=     2759.1136786651 steps=  299 RMS=  27236.     Markov E=    -410.6817952     t=   674079.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     166628 E=     -406.8571518008 steps=  496 RMS= 0.89991E-03 Markov E=    -410.6817952     t=   674081.3
Qu     166629 E=     -410.6818297998 steps=  280 RMS= 0.95202E-03 Markov E=    -410.6817952     t=   674082.0
Qu     166630 E=     -407.0086072200 steps=  680 RMS= 0.88387E-03 Markov E=    -410.6818298     t=   674084.3
Qu     166631 E=     -409.9031704093 steps=  918 RMS= 0.72967E-03 Markov E=    -410.6818298     t=   674087.6
Qu     166632 E=     -397.8764102633 steps=  407 RMS= 0.95192E-03 Markov E=    -410.6818298     t=   674088.7
Qu     166633 E=     -395.8849621560 steps=  886 RMS= 0.70102E-03 Markov E=    -410.6818298     t=   674091.9
Qu     166634 E=     -395.7682488073 steps=  797 RMS= 0.50847E-03 Markov E=    -410.6818298     t=   674094.7
Qu     166635 E=     -395.4800026511 steps=  581 RMS= 0.93298E-03 Markov E=    -410.6818298     t=   674096.5
Qu     166636 E=     -407.8424351328 steps=  397 RMS= 0.86967E-03 Markov E=    -410.6818298     t=   674097.6
Qu     166637 E=     -406.8433103662 steps=  495 RMS= 0.96963E-03 Markov E=    -410.6818298     t=   674099.1
Qu     166638 E=     -406.8433075488 steps=  475 RMS= 0.88816E-03 Markov E=    -410.6818298     t=   674100.5
Qu     166639 E=     -410.6818367110 steps=  617 RMS= 0.88453E-03 Markov E=    -406.8433075     t=   674102.5
Qu     166640 E=     -410.6818254218 steps=  321 RMS= 0.94292E-03 Markov E=    -410.6818367     t=   674103.4
Qu     166641 E=     -406.8413257446 steps=  522 RMS= 0.94666E-03 Markov E=    -410.6818254     t=   674105.0
Qu     166642 E=     -399.0942539366 steps=  418 RMS= 0.92916E-03 Markov E=    -410.6818254     t=   674106.2
Qu     166643 E=     -394.4230940973 steps=  665 RMS= 0.88500E-03 Markov E=    -410.6818254     t=   674108.4
Qu     166644 E=     -403.6722983804 steps=  415 RMS= 0.98546E-03 Markov E=    -410.6818254     t=   674109.5
Qu     166645 E=     4134.4291350973 steps=  893 RMS= 0.96435E-03 Markov E=    -410.6818254     t=   674112.7
Qu     166646 E=     -393.6466976358 steps=  791 RMS= 0.97541E-03 Markov E=    -410.6818254     t=   674115.5
Qu     166647 E=     -410.6818256023 steps=  303 RMS= 0.96779E-03 Markov E=    -410.6818254     t=   674116.2
Qu     166648 E=     -410.6818001513 steps=  331 RMS= 0.98326E-03 Markov E=    -410.6818256     t=   674117.1
Qu     166649 E=     -396.3508846488 steps=  596 RMS= 0.68047E-03 Markov E=    -410.6818002     t=   674119.0
Qu     166650 E=     -410.6818112273 steps=  339 RMS= 0.80675E-03 Markov E=    -410.6818002     t=   674119.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     166651 E=     -406.8413089639 steps=  447 RMS= 0.86363E-03 Markov E=    -410.6818112     t=   674121.2
Qu     166652 E=     -396.5372838917 steps=  687 RMS= 0.77300E-03 Markov E=    -410.6818112     t=   674123.5
Qu     166653 E=     -395.9704300446 steps=  710 RMS= 0.92079E-03 Markov E=    -410.6818112     t=   674125.9
Qu     166654 E=     -384.8421861288 steps=  756 RMS= 0.82635E-03 Markov E=    -410.6818112     t=   674128.5
Qu     166655 E=     -410.6818042217 steps=  347 RMS= 0.89829E-03 Markov E=    -410.6818112     t=   674129.4
Qu     166656 E=     -406.8413069169 steps=  399 RMS= 0.88771E-03 Markov E=    -410.6818042     t=   674130.5
Qu     166657 E=     -406.8597378026 steps=  600 RMS= 0.95606E-03 Markov E=    -410.6818042     t=   674132.5
Qu     166658 E=     -410.6818382637 steps=  341 RMS= 0.89025E-03 Markov E=    -410.6818042     t=   674133.4
Qu     166659 E=     -409.5114843541 steps=  403 RMS= 0.99785E-03 Markov E=    -410.6818383     t=   674134.5
Qu     166660 E=     -406.8148095213 steps=  606 RMS= 0.77489E-03 Markov E=    -409.5114844     t=   674136.5
Qu     166661 E=     2093.9332829618 steps=  577 RMS= 0.98803E-03 Markov E=    -409.5114844     t=   674138.3
Qu     166662 E=     -406.8147432874 steps=  776 RMS= 0.63852E-03 Markov E=    -409.5114844     t=   674141.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166663  did not converge
Qu     166663 E=     -392.6805859411 steps=  993 RMS= 0.90469E-02 Markov E=    -409.5114844     t=   674144.8
Qu     166664 E=     -391.5232777714 steps=  460 RMS= 0.71517E-03 Markov E=    -409.5114844     t=   674146.2
Qu     166665 E=     -409.5114734442 steps=  389 RMS= 0.95002E-03 Markov E=    -409.5114844     t=   674147.2
Qu     166666 E=     -409.5114875567 steps=  576 RMS= 0.87457E-03 Markov E=    -409.5114734     t=   674149.1
Qu     166667 E=     -381.7559326328 steps=  670 RMS= 0.96806E-03 Markov E=    -409.5114876     t=   674151.4
Qu     166668 E=     -409.5114777504 steps=  358 RMS= 0.96175E-03 Markov E=    -409.5114876     t=   674152.3
Qu     166669 E=     -400.2908213606 steps=  396 RMS= 0.91368E-03 Markov E=    -409.5114778     t=   674153.4
Qu     166670 E=     -409.5114710883 steps=  383 RMS= 0.88536E-03 Markov E=    -409.5114778     t=   674154.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166671  did not converge
Qu     166671 E=   557864.3065245652 steps= 4092 RMS= 0.19280E-01 Markov E=    -409.5114711     t=   674172.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166672  did not converge
Qu     166672 E=   550039.5387463960 steps= 7885 RMS= 0.56960E-02 Markov E=    -409.5114711     t=   674207.4
Qu     166673 E=     -403.5724873419 steps=  908 RMS= 0.96489E-03 Markov E=    -409.5114711     t=   674210.7
Qu     166674 E=     -399.6833767258 steps=  536 RMS= 0.89756E-03 Markov E=    -409.5114711     t=   674212.4
Qu     166675 E=     -409.5114675216 steps=  323 RMS= 0.88168E-03 Markov E=    -409.5114711     t=   674213.2
Qu     166676 E=     -406.8147874692 steps=  503 RMS= 0.96915E-03 Markov E=    -409.5114675     t=   674214.7
Qu     166677 E=     -406.8413080218 steps=  472 RMS= 0.80842E-03 Markov E=    -409.5114675     t=   674216.1
Qu     166678 E=     -402.5723433392 steps=  342 RMS= 0.80046E-03 Markov E=    -406.8413080     t=   674217.0
Qu     166679 E=     -406.8412914903 steps=  358 RMS= 0.86439E-03 Markov E=    -406.8413080     t=   674217.9
Qu     166680 E=     -406.8412842460 steps=  494 RMS= 0.97662E-03 Markov E=    -406.8412915     t=   674219.5
Qu     166681 E=     -395.0359511277 steps=  862 RMS= 0.95137E-03 Markov E=    -406.8412842     t=   674222.6
Qu     166682 E=     -406.9234500459 steps=  818 RMS= 0.91966E-03 Markov E=    -406.8412842     t=   674225.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166683  did not converge
Qu     166683 E=   407367.8718131138 steps= 6931 RMS= 0.28219E-02 Markov E=    -406.9234500     t=   674256.7
Qu     166684 E=     -409.5114887677 steps=  390 RMS= 0.87595E-03 Markov E=    -406.9234500     t=   674257.8
Qu     166685 E=     -400.9070100328 steps=  384 RMS= 0.98384E-03 Markov E=    -409.5114888     t=   674258.8
Qu     166686 E=     -406.8147945560 steps=  508 RMS= 0.92025E-03 Markov E=    -409.5114888     t=   674260.3
Qu     166687 E=     -400.2911058938 steps=  594 RMS= 0.83285E-03 Markov E=    -409.5114888     t=   674262.3
Qu     166688 E=     -402.8639927887 steps=  530 RMS= 0.96144E-03 Markov E=    -409.5114888     t=   674264.0
Qu     166689 E=     -398.6141574255 steps=  661 RMS= 0.78199E-03 Markov E=    -409.5114888     t=   674266.1
Qu     166690 E=     -406.8147785531 steps=  456 RMS= 0.99594E-03 Markov E=    -409.5114888     t=   674267.5
Qu     166691 E=     -406.8413016584 steps=  636 RMS= 0.97176E-03 Markov E=    -409.5114888     t=   674269.6
Qu     166692 E=     -410.9032208882 steps=  382 RMS= 0.93138E-03 Markov E=    -409.5114888     t=   674270.7
Qu     166693 E=     -406.1871320713 steps=  524 RMS= 0.99607E-03 Markov E=    -410.9032209     t=   674272.3
Qu     166694 E=     -406.1870947814 steps=  344 RMS= 0.92954E-03 Markov E=    -406.1871321     t=   674273.2
Qu     166695 E=     -410.9032287674 steps=  560 RMS= 0.94172E-03 Markov E=    -406.1870948     t=   674275.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166696  did not converge
Qu     166696 E=  2740802.6539613660 steps= 6929 RMS= 0.61542E-01 Markov E=    -410.9032288     t=   674306.4
Qu     166697 E=     -386.2575238739 steps=  621 RMS= 0.89504E-03 Markov E=    -410.9032288     t=   674308.6
Qu     166698 E=     -405.0496066836 steps=  701 RMS= 0.71854E-03 Markov E=    -410.9032288     t=   674310.9
Qu     166699 E=     -400.8593571012 steps=  367 RMS= 0.95397E-03 Markov E=    -410.9032288     t=   674311.9
Qu     166700 E=     -410.9032247926 steps=  318 RMS= 0.71503E-03 Markov E=    -410.9032288     t=   674312.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     166701 E=     -405.4742717524 steps=  608 RMS= 0.90347E-03 Markov E=    -410.9032248     t=   674314.6
Qu     166702 E=     -406.5295525296 steps=  476 RMS= 0.71584E-03 Markov E=    -410.9032248     t=   674316.0
Qu     166703 E=     -410.9032150912 steps=  396 RMS= 0.94194E-03 Markov E=    -410.9032248     t=   674317.1
Qu     166704 E=     -406.5295501402 steps=  495 RMS= 0.92429E-03 Markov E=    -410.9032151     t=   674318.6
Qu     166705 E=     -410.9032159656 steps=  389 RMS= 0.90760E-03 Markov E=    -410.9032151     t=   674319.6
Qu     166706 E=     2086.7151773163 steps=  628 RMS= 0.86403E-03 Markov E=    -410.9032160     t=   674321.7
Qu     166707 E=     -410.9031850003 steps=  279 RMS= 0.96422E-03 Markov E=    -410.9032160     t=   674322.4
Qu     166708 E=     -406.5292482656 steps=  779 RMS= 0.99759E-03 Markov E=    -410.9031850     t=   674325.1
Qu     166709 E=     -410.9032085250 steps=  371 RMS= 0.83647E-03 Markov E=    -410.9031850     t=   674326.1
Qu     166710 E=     -410.9032092530 steps=  342 RMS= 0.76494E-03 Markov E=    -410.9032085     t=   674327.0
Qu     166711 E=     -404.0140313057 steps=  472 RMS= 0.90909E-03 Markov E=    -410.9032093     t=   674328.4
Qu     166712 E=     -400.8593807529 steps=  502 RMS= 0.90626E-03 Markov E=    -410.9032093     t=   674329.9
Qu     166713 E=     -398.3043542331 steps=  403 RMS= 0.83997E-03 Markov E=    -410.9032093     t=   674331.0
Qu     166714 E=     -400.8593547168 steps=  476 RMS= 0.85599E-03 Markov E=    -410.9032093     t=   674332.5
Qu     166715 E=     -410.9031939780 steps=  373 RMS= 0.95374E-03 Markov E=    -410.9032093     t=   674333.5
Qu     166716 E=     -410.9032136594 steps=  299 RMS= 0.88256E-03 Markov E=    -410.9031940     t=   674334.2
Qu     166717 E=     -410.9031923088 steps=  350 RMS= 0.99884E-03 Markov E=    -410.9032137     t=   674335.1
Qu     166718 E=     -395.0006095725 steps=  477 RMS= 0.93863E-03 Markov E=    -410.9031923     t=   674336.6
Qu     166719 E=     -385.6657667723 steps=  585 RMS= 0.96257E-03 Markov E=    -410.9031923     t=   674338.4
Qu     166720 E=     -394.8598856786 steps=  520 RMS= 0.93512E-03 Markov E=    -410.9031923     t=   674340.1
Qu     166721 E=     -386.5623129931 steps=  798 RMS= 0.89419E-03 Markov E=    -410.9031923     t=   674342.8
Qu     166722 E=     -402.1230332009 steps=  825 RMS= 0.72343E-03 Markov E=    -410.9031923     t=   674345.8
Qu     166723 E=     -390.9533065234 steps=  820 RMS= 0.83087E-03 Markov E=    -410.9031923     t=   674348.7
Qu     166724 E=     -403.7286055242 steps=  464 RMS= 0.97047E-03 Markov E=    -410.9031923     t=   674350.1
Qu     166725 E=     -392.9170187270 steps=  605 RMS= 0.88690E-03 Markov E=    -410.9031923     t=   674352.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166726  did not converge
Qu     166726 E=   407368.9721122391 steps= 7912 RMS= 0.27896E-02 Markov E=    -410.9031923     t=   674388.2
Qu     166727 E=     -406.1871224575 steps=  397 RMS= 0.88702E-03 Markov E=    -410.9031923     t=   674389.3
Qu     166728 E=     -410.9032008410 steps=  444 RMS= 0.99651E-03 Markov E=    -410.9031923     t=   674390.5
Qu     166729 E=     -399.5536541114 steps=  564 RMS= 0.88427E-03 Markov E=    -410.9032008     t=   674392.4
Qu     166730 E=     -406.1871311816 steps=  425 RMS= 0.98063E-03 Markov E=    -410.9032008     t=   674393.6
Qu     166731 E=     -406.5295535461 steps=  497 RMS= 0.72512E-03 Markov E=    -410.9032008     t=   674395.1
Qu     166732 E=     -410.9032131915 steps=  419 RMS= 0.98967E-03 Markov E=    -410.9032008     t=   674396.2
Qu     166733 E=     -400.8593683226 steps=  489 RMS= 0.96280E-03 Markov E=    -410.9032132     t=   674397.7
Qu     166734 E=     -410.9032068059 steps=  387 RMS= 0.92068E-03 Markov E=    -410.9032132     t=   674398.8
Qu     166735 E=     -406.1892321778 steps=  417 RMS= 0.93234E-03 Markov E=    -410.9032068     t=   674399.9
Qu     166736 E=     -398.9971998422 steps=  744 RMS= 0.97912E-03 Markov E=    -410.9032068     t=   674402.4
Qu     166737 E=     -376.0432916640 steps=  638 RMS= 0.82532E-03 Markov E=    -410.9032068     t=   674404.6
Qu     166738 E=     -388.0121735125 steps=  775 RMS= 0.96052E-03 Markov E=    -410.9032068     t=   674407.3
Qu     166739 E=     -400.8593541996 steps=  397 RMS= 0.99950E-03 Markov E=    -410.9032068     t=   674408.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166740  did not converge
Qu     166740 E=   407368.9721449952 steps= 7438 RMS= 0.65328E-02 Markov E=    -410.9032068     t=   674442.4
Qu     166741 E=     -410.9032167449 steps=  358 RMS= 0.95420E-03 Markov E=    -410.9032068     t=   674443.3
Qu     166742 E=     -399.1427070091 steps=  430 RMS= 0.80632E-03 Markov E=    -410.9032167     t=   674444.6
Qu     166743 E=     -391.5729316582 steps=  579 RMS= 0.73842E-03 Markov E=    -410.9032167     t=   674446.5
Qu     166744 E=     -400.8593677720 steps=  367 RMS= 0.89713E-03 Markov E=    -410.9032167     t=   674447.4
Qu     166745 E=     -406.1871354680 steps=  433 RMS= 0.81925E-03 Markov E=    -410.9032167     t=   674448.7
Qu     166746 E=     -410.9032308076 steps=  418 RMS= 0.88354E-03 Markov E=    -410.9032167     t=   674449.8
Qu     166747 E=     -394.5389398996 steps=  554 RMS= 0.76911E-03 Markov E=    -410.9032308     t=   674451.6
Qu     166748 E=     -410.9032337582 steps=  453 RMS= 0.94427E-03 Markov E=    -410.9032308     t=   674452.9
Qu     166749 E=     -406.2049983694 steps=  480 RMS= 0.94921E-03 Markov E=    -410.9032338     t=   674454.3
Qu     166750 E=     -410.9032067286 steps=  354 RMS= 0.94712E-03 Markov E=    -410.9032338     t=   674455.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     166751 E=     -410.9032162132 steps=  334 RMS= 0.99603E-03 Markov E=    -410.9032067     t=   674456.1
Qu     166752 E=     -406.1871202564 steps=  439 RMS= 0.95993E-03 Markov E=    -410.9032162     t=   674457.4
Qu     166753 E=     -406.5300683076 steps=  555 RMS= 0.96102E-03 Markov E=    -410.9032162     t=   674459.1
Qu     166754 E=     -406.5295482463 steps=  395 RMS= 0.93654E-03 Markov E=    -406.5300683     t=   674460.2
Qu     166755 E=     -406.5295519211 steps=  396 RMS= 0.89476E-03 Markov E=    -406.5295482     t=   674461.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166756  did not converge
Qu     166756 E=  1531591.9156761410 steps= 8656 RMS= 0.96321E-02 Markov E=    -406.5295519     t=   674500.2
Qu     166757 E=     -406.5295285143 steps=  488 RMS= 0.89594E-03 Markov E=    -406.5295519     t=   674501.6
Qu     166758 E=     -410.9032388347 steps=  534 RMS= 0.94747E-03 Markov E=    -406.5295285     t=   674503.3
Qu     166759 E=     -406.3294936103 steps=  526 RMS= 0.82854E-03 Markov E=    -410.9032388     t=   674505.0
Qu     166760 E=     -410.9032355829 steps=  799 RMS= 0.85556E-03 Markov E=    -410.9032388     t=   674507.9
Qu     166761 E=     -384.3551187916 steps=  521 RMS= 0.99246E-03 Markov E=    -410.9032356     t=   674509.4
Qu     166762 E=     -410.9032075594 steps=  339 RMS= 0.99466E-03 Markov E=    -410.9032356     t=   674510.3
Qu     166763 E=     -399.8162411374 steps=  578 RMS= 0.99419E-03 Markov E=    -410.9032076     t=   674512.1
Qu     166764 E=     -410.9032035883 steps=  521 RMS= 0.96964E-03 Markov E=    -410.9032076     t=   674513.7
Qu     166765 E=     -399.3559470958 steps=  363 RMS= 0.92406E-03 Markov E=    -410.9032036     t=   674514.7
Qu     166766 E=     -406.1871285705 steps=  440 RMS= 0.87961E-03 Markov E=    -410.9032036     t=   674516.0
Qu     166767 E=     -406.2076154630 steps=  595 RMS= 0.83061E-03 Markov E=    -410.9032036     t=   674517.9
Qu     166768 E=     -406.1871387809 steps=  434 RMS= 0.71596E-03 Markov E=    -410.9032036     t=   674519.1
Qu     166769 E=     -394.9624425341 steps=  844 RMS= 0.83415E-03 Markov E=    -410.9032036     t=   674522.1
Qu     166770 E=     -410.9032021968 steps=  352 RMS= 0.90012E-03 Markov E=    -410.9032036     t=   674523.1
Qu     166771 E=     -374.4710325396 steps=  791 RMS= 0.94958E-03 Markov E=    -410.9032022     t=   674525.8
Qu     166772 E=     -402.1928102004 steps=  407 RMS= 0.90167E-03 Markov E=    -410.9032022     t=   674526.9
Qu     166773 E=     -410.9032152306 steps=  343 RMS= 0.87172E-03 Markov E=    -410.9032022     t=   674527.8
Qu     166774 E=   147601.4684809815 steps= 3455 RMS= 0.93772E-03 Markov E=    -410.9032152     t=   674542.9
Qu     166775 E=     -391.6242349911 steps=  710 RMS= 0.94876E-03 Markov E=    -410.9032152     t=   674545.3
Qu     166776 E=     -410.9032118370 steps=  305 RMS= 0.82732E-03 Markov E=    -410.9032152     t=   674546.1
Qu     166777 E=     -388.4446602706 steps=  642 RMS= 0.68222E-03 Markov E=    -410.9032118     t=   674548.3
Qu     166778 E=     2090.6233523790 steps=  880 RMS= 0.66632E-03 Markov E=    -410.9032118     t=   674551.5
Qu     166779 E=     -410.9032135661 steps=  471 RMS= 0.85910E-03 Markov E=    -410.9032118     t=   674552.9
Qu     166780 E=     -402.0031813519 steps=  537 RMS= 0.89202E-03 Markov E=    -410.9032136     t=   674554.6
Qu     166781 E=     -386.9239511984 steps= 1017 RMS= 0.66018E-03 Markov E=    -410.9032136     t=   674558.5
Qu     166782 E=     -410.9031509988 steps=  302 RMS= 0.99562E-03 Markov E=    -410.9032136     t=   674559.2
Qu     166783 E=     -406.1868330282 steps=  510 RMS= 0.93034E-03 Markov E=    -410.9031510     t=   674560.8
Qu     166784 E=     -392.3337961329 steps=  522 RMS= 0.91944E-03 Markov E=    -410.9031510     t=   674562.4
Qu     166785 E=     -390.9046499508 steps=  594 RMS= 0.95421E-03 Markov E=    -410.9031510     t=   674564.3
Qu     166786 E=     -410.9032609545 steps=  713 RMS= 0.87426E-03 Markov E=    -410.9031510     t=   674566.8
Qu     166787 E=     -398.3085500703 steps=  416 RMS= 0.95727E-03 Markov E=    -410.9032610     t=   674567.9
Qu     166788 E=     -410.9032051854 steps=  365 RMS= 0.94920E-03 Markov E=    -410.9032610     t=   674568.9
Qu     166789 E=     -410.9032303010 steps=  605 RMS= 0.96660E-03 Markov E=    -410.9032052     t=   674570.9
Qu     166790 E=     -410.9032170976 steps=  345 RMS= 0.87320E-03 Markov E=    -410.9032303     t=   674571.8
Qu     166791 E=     -396.2020778954 steps=  645 RMS= 0.71588E-03 Markov E=    -410.9032171     t=   674574.0
Qu     166792 E=     -410.9032232942 steps=  638 RMS= 0.95595E-03 Markov E=    -410.9032171     t=   674576.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166793  did not converge
Qu     166793 E=   557864.3065215237 steps= 5644 RMS= 0.14849E-01 Markov E=    -410.9032233     t=   674601.7
Qu     166794 E=     -406.1871133356 steps=  391 RMS= 0.83996E-03 Markov E=    -410.9032233     t=   674602.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166795  did not converge
Qu     166795 E=     -411.1098399359 steps=  994 RMS= 0.29642E-01 Markov E=    -410.9032233     t=   674606.5
Qu     166796 E=     -392.8118184613 steps= 1360 RMS= 0.81511E-03 Markov E=    -411.1098399     t=   674611.9
Qu     166797 E=     -410.9032188661 steps=  362 RMS= 0.82755E-03 Markov E=    -411.1098399     t=   674612.8
Qu     166798 E=     -406.7140648932 steps=  861 RMS= 0.90502E-03 Markov E=    -410.9032189     t=   674615.8
Qu     166799 E=     -410.9032295382 steps=  600 RMS= 0.78584E-03 Markov E=    -410.9032189     t=   674617.7
Qu     166800 E=     -406.5295346661 steps=  508 RMS= 0.99463E-03 Markov E=    -410.9032295     t=   674619.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     166801 E=     -410.9031988580 steps=  671 RMS= 0.99168E-03 Markov E=    -406.5295347     t=   674621.7
Qu     166802 E=     -406.5295364957 steps=  651 RMS= 0.96647E-03 Markov E=    -410.9031989     t=   674623.8
Qu     166803 E=     -403.6626563890 steps=  664 RMS= 0.90052E-03 Markov E=    -410.9031989     t=   674626.1
Qu     166804 E=     -405.7543625143 steps=  437 RMS= 0.99160E-03 Markov E=    -410.9031989     t=   674627.4
Qu     166805 E=     -406.1871120605 steps=  389 RMS= 0.88339E-03 Markov E=    -410.9031989     t=   674628.5
Qu     166806 E=     -410.9032285321 steps=  424 RMS= 0.71700E-03 Markov E=    -410.9031989     t=   674629.7
Qu     166807 E=     -399.1426806055 steps=  592 RMS= 0.86996E-03 Markov E=    -410.9032285     t=   674631.6
Qu     166808 E=     -402.7226212646 steps=  773 RMS= 0.85635E-03 Markov E=    -410.9032285     t=   674634.3
Qu     166809 E=     -410.9032273141 steps=  362 RMS= 0.94175E-03 Markov E=    -410.9032285     t=   674635.3
Qu     166810 E=     -401.1439805595 steps=  583 RMS= 0.97508E-03 Markov E=    -410.9032273     t=   674637.2
Qu     166811 E=     -410.9032254766 steps=  472 RMS= 0.90547E-03 Markov E=    -410.9032273     t=   674638.6
Qu     166812 E=     -406.1871181931 steps=  313 RMS= 0.87742E-03 Markov E=    -410.9032255     t=   674639.4
Qu     166813 E=     -410.9032138374 steps=  376 RMS= 0.80421E-03 Markov E=    -410.9032255     t=   674640.4
Qu     166814 E=     -400.3236986290 steps=  382 RMS= 0.88912E-03 Markov E=    -410.9032138     t=   674641.4
Qu     166815 E=     -406.5726455397 steps=  795 RMS= 0.64312E-03 Markov E=    -410.9032138     t=   674644.1
Qu     166816 E=     -411.2995233819 steps=  725 RMS= 0.91896E-03 Markov E=    -410.9032138     t=   674646.7
Qu     166817 E=     -387.3399475993 steps=  777 RMS= 0.93386E-03 Markov E=    -411.2995234     t=   674649.5
Qu     166818 E=     -406.5295402462 steps=  463 RMS= 0.80902E-03 Markov E=    -411.2995234     t=   674650.9
Qu     166819 E=     -406.5300759747 steps=  615 RMS= 0.73335E-03 Markov E=    -411.2995234     t=   674652.9
Qu     166820 E=     -411.2995106290 steps=  372 RMS= 0.96267E-03 Markov E=    -411.2995234     t=   674653.9
Qu     166821 E=     -387.9646467926 steps=  804 RMS= 0.90966E-03 Markov E=    -411.2995106     t=   674656.7
Qu     166822 E=     -411.2995299036 steps=  665 RMS= 0.77124E-03 Markov E=    -411.2995106     t=   674659.0
Qu     166823 E=     -398.9549524706 steps=  428 RMS= 0.99205E-03 Markov E=    -411.2995299     t=   674660.2
Qu     166824 E=     -411.2994619820 steps=  352 RMS= 0.99116E-03 Markov E=    -411.2995299     t=   674661.1
Qu     166825 E=     -391.9463913270 steps=  706 RMS= 0.82259E-03 Markov E=    -411.2994620     t=   674663.6
Qu     166826 E=     -409.5114654289 steps=  398 RMS= 0.97143E-03 Markov E=    -411.2994620     t=   674664.7
Qu     166827 E=     -396.0048934757 steps=  586 RMS= 0.96762E-03 Markov E=    -411.2994620     t=   674666.6
Qu     166828 E=     -398.6299093654 steps=  987 RMS= 0.55331E-03 Markov E=    -411.2994620     t=   674670.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166829  did not converge
Qu     166829 E=   418577.0986950214 steps= 5858 RMS= 0.74378E-02 Markov E=    -411.2994620     t=   674696.7
Qu     166830 E=     -406.5295452429 steps=  403 RMS= 0.84914E-03 Markov E=    -411.2994620     t=   674697.8
Qu     166831 E=     -389.3421079555 steps=  646 RMS= 0.65715E-03 Markov E=    -411.2994620     t=   674699.9
Qu     166832 E=     -396.0506585629 steps=  781 RMS= 0.82727E-03 Markov E=    -411.2994620     t=   674702.7
Qu     166833 E=     -373.8141434038 steps=  595 RMS= 0.90221E-03 Markov E=    -411.2994620     t=   674704.7
Qu     166834 E=     -411.2994905483 steps=  378 RMS= 0.78767E-03 Markov E=    -411.2994620     t=   674705.7
Qu     166835 E=     -405.0485905590 steps=  562 RMS= 0.97469E-03 Markov E=    -411.2994905     t=   674707.5
Qu     166836 E=     -399.0086308124 steps=  412 RMS= 0.98505E-03 Markov E=    -411.2994905     t=   674708.7
Qu     166837 E=     -406.5295526542 steps=  501 RMS= 0.93476E-03 Markov E=    -411.2994905     t=   674710.2
Qu     166838 E=     -406.5295355760 steps=  479 RMS= 0.94484E-03 Markov E=    -411.2994905     t=   674711.7
Qu     166839 E=     -411.2995236979 steps=  359 RMS= 0.87389E-03 Markov E=    -411.2994905     t=   674712.6
Qu     166840 E=     -406.5295110432 steps=  380 RMS= 0.84060E-03 Markov E=    -411.2995237     t=   674713.6
Qu     166841 E=     -406.5322476387 steps=  546 RMS= 0.76254E-03 Markov E=    -411.2995237     t=   674715.3
Qu     166842 E=     -381.5683799422 steps=  634 RMS= 0.94122E-03 Markov E=    -411.2995237     t=   674717.4
Qu     166843 E=     -406.5403776142 steps=  521 RMS= 0.79921E-03 Markov E=    -411.2995237     t=   674719.0
Qu     166844 E=     -401.5558195755 steps=  465 RMS= 0.86326E-03 Markov E=    -411.2995237     t=   674720.4
Qu     166845 E=     -390.5261060707 steps=  722 RMS= 0.93634E-03 Markov E=    -411.2995237     t=   674722.8
Qu     166846 E=     -406.5295565615 steps=  486 RMS= 0.81523E-03 Markov E=    -411.2995237     t=   674724.2
Qu     166847 E=     -411.2995206634 steps=  454 RMS= 0.88604E-03 Markov E=    -411.2995237     t=   674725.5
Qu     166848 E=     -411.2994972065 steps=  318 RMS= 0.86531E-03 Markov E=    -411.2995207     t=   674726.3
Qu     166849 E=     -400.9220725594 steps=  546 RMS= 0.90213E-03 Markov E=    -411.2994972     t=   674728.1
Qu     166850 E=     -411.2995058409 steps=  338 RMS= 0.98193E-03 Markov E=    -411.2994972     t=   674729.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     166851 E=     -403.9564331221 steps=  340 RMS= 0.99013E-03 Markov E=    -411.2995058     t=   674729.9
Qu     166852 E=     -406.5295294504 steps=  484 RMS= 0.90807E-03 Markov E=    -411.2995058     t=   674731.3
Qu     166853 E=     -382.8889662837 steps=  647 RMS= 0.92051E-03 Markov E=    -411.2995058     t=   674733.5
Qu     166854 E=     -411.2995090174 steps=  331 RMS= 0.70780E-03 Markov E=    -411.2995058     t=   674734.3
Qu     166855 E=     -388.8678563633 steps=  708 RMS= 0.83433E-03 Markov E=    -411.2995090     t=   674736.8
Qu     166856 E=     -406.5558752890 steps=  499 RMS= 0.95633E-03 Markov E=    -411.2995090     t=   674738.3
Qu     166857 E=     -406.5295220467 steps=  415 RMS= 0.97976E-03 Markov E=    -411.2995090     t=   674739.4
Qu     166858 E=     -394.2805817649 steps=  551 RMS= 0.95766E-03 Markov E=    -411.2995090     t=   674741.2
Qu     166859 E=     -406.5295396451 steps=  479 RMS= 0.98475E-03 Markov E=    -411.2995090     t=   674742.6
Qu     166860 E=     -398.9549274372 steps=  637 RMS= 0.88253E-03 Markov E=    -411.2995090     t=   674744.7
Qu     166861 E=     -386.9937577685 steps=  573 RMS= 0.98427E-03 Markov E=    -411.2995090     t=   674746.6
Qu     166862 E=     -411.2995252359 steps=  366 RMS= 0.89564E-03 Markov E=    -411.2995090     t=   674747.6
Qu     166863 E=     -406.5331893687 steps=  458 RMS= 0.89373E-03 Markov E=    -411.2995252     t=   674748.9
Qu     166864 E=     -406.5295490756 steps=  444 RMS= 0.87179E-03 Markov E=    -411.2995252     t=   674750.2
Qu     166865 E=     -411.2995029045 steps=  434 RMS= 0.81101E-03 Markov E=    -411.2995252     t=   674751.4
Qu     166866 E=     -399.0086660069 steps=  507 RMS= 0.88437E-03 Markov E=    -411.2995029     t=   674753.0
Qu     166867 E=     -411.2995114306 steps=  393 RMS= 0.98387E-03 Markov E=    -411.2995029     t=   674754.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  166868  did not converge
Qu     166868 E=   563064.3682176500 steps= 7488 RMS= 0.64787E-02 Markov E=    -411.2995114     t=   674788.2
Qu     166869 E=     -380.0586810551 steps=  860 RMS= 0.94520E-03 Markov E=    -411.2995114     t=   674791.2
Qu     166870 E=     -406.5295524947 steps=  426 RMS= 0.82001E-03 Markov E=    -411.2995114     t=   674792.4
Qu     166871 E=     -388.5741862963 steps=  675 RMS= 0.95871E-03 Markov E=    -411.2995114     t=   674794.6
Qu     166872 E=     -382.9902058391 steps=  784 RMS= 0.92034E-03 Markov E=    -411.2995114     t=   674797.3
Qu     166873 E=     -388.7283666576 steps=  659 RMS= 0.92181E-03 Markov E=    -411.2995114     t=   674799.5
Qu     166874 E=     -406.5295375420 steps=  417 RMS= 0.98145E-03 Markov E=    -411.2995114     t=   674800.7
Qu     166875 E=     -402.2908375688 steps=  578 RMS= 0.89083E-03 Markov E=    -411.2995114     t=   674802.6
Qu     166876 E=     -406.5295426183 steps=  380 RMS= 0.96626E-03 Markov E=    -411.2995114     t=   674803.6
Qu     166877 E=     -397.8338827070 steps=  613 RMS= 0.97208E-03 Markov E=    -411.2995114     t=   674805.6
Qu     166878 E=     -385.1381093320 steps=  729 RMS= 0.79874E-03 Markov E=    -411.2995114     t=   674808.1
Qu     166879 E=     -397.3588996568 steps=  429 RMS= 0.66064E-03 Markov E=    -411.2995114     t=   674809.3
Qu     166880 E=     -411.2995083104 steps=  338 RMS= 0.92742E-03 Markov E=    -411.2995114     t=   674810.2
Qu     166881 E=     -397.3589464848 steps=  568 RMS= 0.96752E-03 Markov E=    -411.2995083     t=   674812.0
Qu     166882 E=     -411.2995192050 steps=  358 RMS= 0.70757E-03 Markov E=    -411.2995083     t=   674812.9
Qu     166883 E=     -381.8824554249 steps=  795 RMS= 0.99700E-03 Markov E=    -411.2995192     t=   674815.7
Qu     166884 E=     -411.2995308131 steps=  389 RMS= 0.80028E-03 Markov E=    -411.2995192     t=   674816.8
Qu     166885 E=     -375.6097819464 steps=  948 RMS= 0.82863E-03 Markov E=    -411.2995308     t=   674820.0
Qu     166886 E=     -406.2635899562 steps=  701 RMS= 0.92026E-03 Markov E=    -411.2995308     t=   674822.4
Qu     166887 E=     -396.7521500014 steps=  498 RMS= 0.90217E-03 Markov E=    -411.2995308     t=   674823.9
Qu     166888 E=     -411.2995201561 steps=  408 RMS= 0.99293E-03 Markov E=    -411.2995308     t=   674825.0
Qu     166889 E=     -411.2995105823 steps=  401 RMS= 0.91178E-03 Markov E=    -411.2995202     t=   674826.1
Qu     166890 E=     -406.5295150568 steps=  442 RMS= 0.98034E-03 Markov E=    -411.2995106     t=   674827.4
Qu     166891 E=     -397.0848099288 steps=  637 RMS= 0.89745E-03 Markov E=    -411.2995106     t=   674829.5
Qu     166892 E=     -406.5331966927 steps=  435 RMS= 0.98483E-03 Markov E=    -411.2995106     t=   674830.8
Qu     166893 E=     -388.6292058177 steps=  776 RMS= 0.92563E-03 Markov E=    -411.2995106     t=   674833.5
Qu     166894 E=     -411.2994825460 steps=  297 RMS= 0.86368E-03 Markov E=    -411.2995106     t=   674834.2
Qu     166895 E=     -411.3262584877 steps=  851 RMS= 0.87053E-03 Markov E=    -411.2994825     t=   674837.2
Qu     166896 E=     -411.2995109611 steps=  335 RMS= 0.93461E-03 Markov E=    -411.3262585     t=   674838.1
Qu     166897 E=     -396.6104136744 steps=  719 RMS= 0.75445E-03 Markov E=    -411.2995110     t=   674840.6
Qu     166898 E=     -411.2995113716 steps=  401 RMS= 0.96541E-03 Markov E=    -411.2995110     t=   674841.7
Qu     166899 E=     -406.5295341270 steps=  639 RMS= 0.93043E-03 Markov E=    -411.2995114     t=   674843.8
Qu     166900 E=     -395.4799961568 steps=  675 RMS= 0.93939E-03 Markov E=    -411.2995114     t=   674846.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     166901 E=     -411.2995174465 steps=  342 RMS= 0.83433E-03 Markov E=    -411.2995114     t=   674847.1
Qu     166902 E=     -411.2995355084 steps=  634 RMS= 0.63787E-03 Markov E=    -411.2995174     t=   674849.2
Qu     166903 E=     -406.5295036212 steps=  560 RMS= 0.99962E-03 Markov E=    -411.2995355     t=   674851.0
Qu     166904 E=     -398.9549480469 steps=  399 RMS= 0.89189E-03 Markov E=    -411.2995355     t=   674852.1
Qu     166905 E=     -411.2995268911 steps=  422 RMS= 0.91900E-03 Markov E=    -411.2995355     t=   674853.3
Qu     166906 E=     -411.2995282364 steps=  496 RMS= 0.90092E-03 Markov E=    -411.2995269     t=   674854.8
Qu     166907 E=     -411.2995246550 steps=  407 RMS= 0.75400E-03 Markov E=    -411.2995282     t=   674855.9
Qu     166908 E=     -411.2995133252 steps=  353 RMS= 0.88719E-03 Markov E=    -411.2995247     t=   674856.8
Qu     166909 E=     -400.9097743359 steps=  518 RMS= 0.98822E-03 Markov E=    -411.2995133     t=   674858.4
Qu     166910 E=     -411.2995140689 steps=  332 RMS= 0.90310E-03 Markov E=    -411.2995133     t=   674859.3
Qu     166911 E=     -400.2011802680 steps=  535 RMS= 0.69476E-03 Markov E=    -411.2995141     t=   674860.9
Qu     166912 E=     -398.9549370212 steps=  390 RMS= 0.79172E-03 Markov E=    -411.2995141     t=   674862.0
Qu     166913 E=     -411.2995156584 steps=  376 RMS= 0.86757E-03 Markov E=    -411.2995141     t=   674863.0
Qu     166914 E=     -411.2995033172 steps=  359 RMS= 0.96597E-03 Markov E=    -411.2995157     t=   674864.0
WARNING - Quench  166915  did not converge
Qu     166915 E=   940248.3194635314 steps=10000 RMS=  2.3172     Markov E=    -411.2995033     t=   674908.8
Qu     166916 E=     -406.5293908154 steps=  498 RMS= 0.91098E-03 Markov E=    -411.2995033     t=   674910.3
Qu     166917 E=     -406.5560634992 steps=  481 RMS= 0.99708E-03 Markov E=    -411.2995033     t=   674911.8
Qu     166918 E=     -411.2994928730 steps=  283 RMS= 0.76419E-03 Markov E=    -411.2995033     t=   674912.5
Qu     166919 E=     -398.9549443836 steps=  407 RMS= 0.88730E-03 Markov E=    -411.2994929     t=   674913.6
Qu     166920 E=     -398.9549530444 steps=  388 RMS= 0.74101E-03 Markov E=    -411.2994929     t=   674914.6
Qu     166921 E=     -401.4847478946 steps=  645 RMS= 0.85746E-03 Markov E=    -411.2994929     t=   674916.8
Qu     166922 E=     -406.5295661864 steps=  533 RMS= 0.87300E-03 Markov E=    -411.2994929     t=   674918.5
Qu     166923 E=     -406.5295533882 steps=  424 RMS= 0.81807E-03 Markov E=    -411.2994929     t=   674919.7
Qu     166924 E=     -411.2995285206 steps=  379 RMS= 0.87615E-03 Markov E=    -411.2994929     t=   674920.7
Qu     166925 E=     -406.5558701114 steps=  471 RMS= 0.91136E-03 Markov E=    -411.2995285     t=   674922.1
Qu     166926 E=     -401.6149365564 steps=  471 RMS= 0.63457E-03 Markov E=    -411.2995285     t=   674923.5
Qu     166927 E=     -395.4800160303 steps=  519 RMS= 0.52356E-03 Markov E=    -411.2995285     t=   674925.1
Qu     166928 E=     -406.5398493189 steps=  487 RMS= 0.98800E-03 Markov E=    -411.2995285     t=   674926.6
Qu     166929 E=     -411.2994662180 steps=  329 RMS= 0.94916E-03 Markov E=    -411.2995285     t=   674927.4
Qu     166930 E=     -398.9549297292 steps=  477 RMS= 0.88571E-03 Markov E=    -411.2994662     t=   674928.8
Qu     166931 E=     -400.2057853035 steps=  460 RMS= 0.83839E-03 Markov E=    -411.2994662     t=   674930.2
Qu     166932 E=     -406.4764069386 steps=  752 RMS= 0.86236E-03 Markov E=    -411.2994662     t=   674932.7
Qu     166933 E=     -398.9549425938 steps=  374 RMS= 0.96016E-03 Markov E=    -411.2994662     t=   674933.7
Qu     166934 E=     -411.2994975289 steps=  327 RMS= 0.68076E-03 Markov E=    -411.2994662     t=   674934.6
Qu     166935 E=     -411.2995070108 steps=  406 RMS= 0.98283E-03 Markov E=    -411.2994975     t=   674935.7
Qu     166936 E=     -411.2995315612 steps=  556 RMS= 0.95063E-03 Markov E=    -411.2995070     t=   674937.5
Qu     166937 E=     -381.2778266599 steps=  717 RMS= 0.86934E-03 Markov E=    -411.2995316     t=   674939.9
Qu     166938 E=     -406.5294930360 steps=  389 RMS= 0.90675E-03 Markov E=    -411.2995316     t=   674941.0
Qu     166939 E=     -411.2995293736 steps=  316 RMS= 0.80471E-03 Markov E=    -411.2995316     t=   674941.8
Qu     166940 E=     -406.5558635044 steps=  455 RMS= 0.91892E-03 Markov E=    -411.2995294     t=   674943.1
Qu     166941 E=     -411.2994998300 steps=  419 RMS= 0.99409E-03 Markov E=    -411.2995294     t=   674944.3
Qu     166942 E=     -397.7908619038 steps=  299 RMS= 0.94596E-03 Markov E=    -411.2994998     t=   674945.0
Qu     166943 E=     -411.2994997997 steps=  337 RMS= 0.77458E-03 Markov E=    -411.2994998     t=   674945.9
Qu     166944 E=     -411.2994881387 steps=  323 RMS= 0.99303E-03 Markov E=    -411.2994998     t=   674946.7
Qu     166945 E=     -406.5326277619 steps=  873 RMS= 0.57162E-03 Markov E=    -411.2994881     t=   674949.9
Qu     166946 E=     -406.5295410273 steps=  386 RMS= 0.99658E-03 Markov E=    -411.2994881     t=   674950.9
Qu     166947 E=     -411.2995159238 steps=  462 RMS= 0.97506E-03 Markov E=    -411.2994881     t=   674952.3
Qu     166948 E=     -378.1067777651 steps= 1104 RMS= 0.66726E-03 Markov E=    -411.2995159     t=   674956.4
Qu     166949 E=     -406.5295347513 steps=  443 RMS= 0.81694E-03 Markov E=    -411.2995159     t=   674957.7
Qu     166950 E=     -403.9564468665 steps=  399 RMS= 0.96299E-03 Markov E=    -411.2995159     t=   674958.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     166951 E=     -406.5295445407 steps=  417 RMS= 0.75957E-03 Markov E=    -411.2995159     t=   674960.0
Qu     166952 E=     -410.6818178066 steps=  402 RMS= 0.87558E-03 Markov E=    -411.2995159     t=   674961.1
Qu     166953 E=     -410.6818403524 steps=  435 RMS= 0.95111E-03 Markov E=    -410.6818178     t=   674962.3
Qu     166954 E=     -406.8413246601 steps=  487 RMS= 0.60452E-03 Markov E=    -410.6818404     t=   674963.7
Qu     166955 E=     -410.6817771164 steps=  334 RMS= 0.96927E-03 Markov E=    -410.6818404     t=   674964.6
Qu     166956 E=     -406.8413241005 steps=  451 RMS= 0.97638E-03 Markov E=    -410.6817771     t=   674965.9
Qu     166957 E=     -406.1503689613 steps=  952 RMS= 0.55674E-03 Markov E=    -410.6817771     t=   674969.3
Qu     166958 E=     -401.1780780303 steps=  868 RMS= 0.91325E-03 Markov E=    -410.6817771     t=   674972.3
Qu     166959 E=     -410.7140431180 steps=  713 RMS= 0.96309E-03 Markov E=    -410.6817771     t=   674974.7
Qu     166960 E=     -406.8413180944 steps=  434 RMS= 0.69723E-03 Markov E=    -410.7140431     t=   674975.9
Qu     166961 E=     -399.0942378358 steps=  433 RMS= 0.93404E-03 Markov E=    -410.7140431     t=   674977.1
Qu     166962 E=     -394.4227125476 steps=  461 RMS= 0.99149E-03 Markov E=    -410.7140431     t=   674978.5
Qu     166963 E=     -406.8449564374 steps=  669 RMS= 0.49342E-03 Markov E=    -410.7140431     t=   674980.7
Qu     166964 E=     -406.8412894892 steps=  404 RMS= 0.73174E-03 Markov E=    -410.7140431     t=   674981.8
Qu     166965 E=     -406.8413190787 steps=  467 RMS= 0.94793E-03 Markov E=    -410.7140431     t=   674983.2
Qu     166966 E=     -396.2034673263 steps=  971 RMS= 0.85453E-03 Markov E=    -410.7140431     t=   674986.8
Qu     166967 E=     -410.6818330450 steps=  322 RMS= 0.83766E-03 Markov E=    -410.7140431     t=   674987.6
Qu     166968 E=     -406.8413026984 steps=  419 RMS= 0.95882E-03 Markov E=    -410.6818330     t=   674988.8
Qu     166969 E=     -406.7488894350 steps=  572 RMS= 0.84474E-03 Markov E=    -410.6818330     t=   674990.6
Qu     166970 E=     -410.6818154752 steps=  316 RMS= 0.97980E-03 Markov E=    -410.6818330     t=   674991.4
Qu     166971 E=     -406.8413073855 steps=  423 RMS= 0.70533E-03 Markov E=    -410.6818155     t=   674992.6
Qu     166972 E=     -406.8413235836 steps=  495 RMS= 0.69561E-03 Markov E=    -410.6818155     t=   674994.1
Qu     166973 E=     -410.6818161259 steps=  397 RMS= 0.97838E-03 Markov E=    -410.6818155     t=   674995.2
Qu     166974 E=     -406.8413183652 steps=  499 RMS= 0.95321E-03 Markov E=    -410.6818161     t=   674996.7
Qu     166975 E=     -388.6167621381 steps=  607 RMS= 0.99253E-03 Markov E=    -410.6818161     t=   674998.7
Qu     166976 E=     -410.6818259415 steps=  415 RMS= 0.86059E-03 Markov E=    -410.6818161     t=   674999.8
Qu     166977 E=     -410.6818058114 steps=  352 RMS= 0.97467E-03 Markov E=    -410.6818259     t=   675000.8
Qu     166978 E=     -409.1194675803 steps=  401 RMS= 0.86375E-03 Markov E=    -410.6818058     t=   675001.9
Qu     166979 E=     -400.2533166385 steps=  531 RMS= 0.80706E-03 Markov E=    -409.1194676     t=   675003.5
Qu     166980 E=     -406.8413155174 steps=  476 RMS= 0.73586E-03 Markov E=    -409.1194676     t=   675004.9
Qu     166981 E=     -401.1491231028 steps=  514 RMS= 0.55570E-03 Markov E=    -409.1194676     t=   675006.5
Qu     166982 E=     -401.1491127452 steps=  448 RMS= 0.91047E-03 Markov E=    -409.1194676     t=   675007.8
Qu     166983 E=     -401.1490969103 steps=  515 RMS= 0.80039E-03 Markov E=    -409.1194676     t=   675009.3
Qu     166984 E=     -405.0171111076 steps=  444 RMS= 0.81540E-03 Markov E=    -409.1194676     t=   675010.6
Qu     166985 E=     -401.1491112174 steps=  565 RMS= 0.98803E-03 Markov E=    -409.1194676     t=   675012.4
Qu     166986 E=     -386.9269046712 steps=  714 RMS= 0.85978E-03 Markov E=    -409.1194676     t=   675014.9
Qu     166987 E=     -405.0118430737 steps=  452 RMS= 0.90307E-03 Markov E=    -409.1194676     t=   675016.2
Qu     166988 E=     -401.1491329563 steps=  498 RMS= 0.89774E-03 Markov E=    -409.1194676     t=   675017.7
Qu     166989 E=     -409.1194875460 steps=  395 RMS= 0.76332E-03 Markov E=    -409.1194676     t=   675018.7
Qu     166990 E=     -398.3941874830 steps=  381 RMS= 0.95216E-03 Markov E=    -409.1194875     t=   675019.8
Qu     166991 E=     -392.4880449735 steps=  695 RMS= 0.92634E-03 Markov E=    -409.1194875     t=   675022.2
Qu     166992 E=     -405.0118670800 steps=  500 RMS= 0.94646E-03 Markov E=    -409.1194875     t=   675023.7
Qu     166993 E=     -403.8091280458 steps=  453 RMS= 0.69963E-03 Markov E=    -409.1194875     t=   675025.0
Qu     166994 E=     -409.1194736452 steps=  384 RMS= 0.90050E-03 Markov E=    -409.1194875     t=   675026.1
Qu     166995 E=     -401.1614164624 steps=  625 RMS= 0.87721E-03 Markov E=    -409.1194736     t=   675028.1
Qu     166996 E=     -398.3941984493 steps=  338 RMS= 0.95614E-03 Markov E=    -409.1194736     t=   675029.0
Qu     166997 E=     -405.0408866906 steps=  482 RMS= 0.94105E-03 Markov E=    -409.1194736     t=   675030.4
Qu     166998 E=     -384.6289087109 steps=  517 RMS= 0.96261E-03 Markov E=    -409.1194736     t=   675032.0
Qu     166999 E=     -401.1499739394 steps=  593 RMS= 0.85671E-03 Markov E=    -409.1194736     t=   675033.9
Qu     167000 E=     -409.1194759672 steps=  276 RMS= 0.83952E-03 Markov E=    -409.1194736     t=   675034.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     167001 E=     -409.1194913333 steps=  485 RMS= 0.96600E-03 Markov E=    -409.1194760     t=   675036.1
Qu     167002 E=     -409.1194692440 steps=  394 RMS= 0.93122E-03 Markov E=    -409.1194913     t=   675037.2
Qu     167003 E=     -409.1194834136 steps=  332 RMS= 0.96914E-03 Markov E=    -409.1194692     t=   675038.1
Qu     167004 E=     -400.2533141236 steps=  512 RMS= 0.98785E-03 Markov E=    -409.1194834     t=   675039.6
Qu     167005 E=     -385.7441835397 steps=  710 RMS= 0.76788E-03 Markov E=    -409.1194834     t=   675042.0
Qu     167006 E=     -405.0069769252 steps=  666 RMS= 0.87201E-03 Markov E=    -409.1194834     t=   675044.3
Qu     167007 E=     -401.0537218100 steps=  558 RMS= 0.99939E-03 Markov E=    -409.1194834     t=   675046.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167008  did not converge
Qu     167008 E=   418580.5305383602 steps= 6618 RMS= 0.13778E-01 Markov E=    -409.1194834     t=   675075.9
Qu     167009 E=     -409.1194702805 steps=  313 RMS= 0.95026E-03 Markov E=    -409.1194834     t=   675076.6
Qu     167010 E=     -398.1556961623 steps=  479 RMS= 0.79078E-03 Markov E=    -409.1194703     t=   675078.0
Qu     167011 E=     -406.8596413143 steps=  708 RMS= 0.94308E-03 Markov E=    -409.1194703     t=   675080.5
Qu     167012 E=     -406.8413076029 steps=  641 RMS= 0.86728E-03 Markov E=    -406.8596413     t=   675082.7
Qu     167013 E=     -406.8148031563 steps=  492 RMS= 0.90594E-03 Markov E=    -406.8413076     t=   675084.2
Qu     167014 E=     -402.0239026128 steps=  394 RMS= 0.87320E-03 Markov E=    -406.8148032     t=   675085.2
Qu     167015 E=     -406.1493094499 steps=  495 RMS= 0.99140E-03 Markov E=    -406.8148032     t=   675086.8
Qu     167016 E=     -406.8147948384 steps=  559 RMS= 0.89818E-03 Markov E=    -406.1493094     t=   675088.5
Qu     167017 E=     -404.3032855972 steps=  309 RMS= 0.99898E-03 Markov E=    -406.8147948     t=   675089.3
Qu     167018 E=     -404.3033104401 steps=  446 RMS= 0.85687E-03 Markov E=    -406.8147948     t=   675090.6
Qu     167019 E=     -406.8147592555 steps=  412 RMS= 0.99274E-03 Markov E=    -406.8147948     t=   675091.8
Qu     167020 E=     -406.8147604800 steps=  431 RMS= 0.91016E-03 Markov E=    -406.8147593     t=   675093.0
Qu     167021 E=     -406.8147799251 steps=  441 RMS= 0.98972E-03 Markov E=    -406.8147605     t=   675094.3
Qu     167022 E=     -406.8147662691 steps=  338 RMS= 0.89750E-03 Markov E=    -406.8147799     t=   675095.1
Qu     167023 E=     -396.4146532021 steps=  633 RMS= 0.96594E-03 Markov E=    -406.8147663     t=   675097.2
Qu     167024 E=     -406.8184029895 steps=  420 RMS= 0.89488E-03 Markov E=    -406.8147663     t=   675098.4
Qu     167025 E=     -406.8147932170 steps=  443 RMS= 0.93699E-03 Markov E=    -406.8184030     t=   675099.7
Qu     167026 E=     -404.3032703941 steps=  406 RMS= 0.92163E-03 Markov E=    -406.8147932     t=   675100.8
Qu     167027 E=     -406.8147682211 steps=  433 RMS= 0.83863E-03 Markov E=    -406.8147932     t=   675102.1
Qu     167028 E=     -406.8147916561 steps=  415 RMS= 0.96207E-03 Markov E=    -406.8147682     t=   675103.3
Qu     167029 E=     -406.8147986923 steps=  431 RMS= 0.90666E-03 Markov E=    -406.8147917     t=   675104.5
Qu     167030 E=     -403.0679931677 steps=  478 RMS= 0.65100E-03 Markov E=    -406.8147987     t=   675106.1
Qu     167031 E=     -406.8147701510 steps=  666 RMS= 0.80317E-03 Markov E=    -406.8147987     t=   675108.3
Qu     167032 E=     -406.8147794825 steps=  350 RMS= 0.93940E-03 Markov E=    -406.8147702     t=   675109.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167033  did not converge
Qu     167033 E=   407367.6626421702 steps= 4048 RMS= 0.16825E-01 Markov E=    -406.8147795     t=   675127.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167034  did not converge
Qu     167034 E=   418580.6715321481 steps= 5294 RMS= 0.39227E-02 Markov E=    -406.8147795     t=   675151.1
Qu     167035 E=     -400.7013003370 steps=  538 RMS= 0.86019E-03 Markov E=    -406.8147795     t=   675152.7
Qu     167036 E=     -406.7982561752 steps=  724 RMS= 0.85137E-03 Markov E=    -406.8147795     t=   675155.2
Qu     167037 E=     -396.9905737989 steps=  615 RMS= 0.99820E-03 Markov E=    -406.7982562     t=   675157.3
Qu     167038 E=     -406.8894357286 steps=  696 RMS= 0.95769E-03 Markov E=    -406.7982562     t=   675159.6
Qu     167039 E=     -406.8413039817 steps=  465 RMS= 0.92009E-03 Markov E=    -406.8894357     t=   675161.0
Qu     167040 E=     -406.8419169528 steps=  664 RMS= 0.96569E-03 Markov E=    -406.8413040     t=   675163.2
Qu     167041 E=     -406.8412919324 steps=  462 RMS= 0.93498E-03 Markov E=    -406.8419170     t=   675164.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167042  did not converge
Qu     167042 E=   942166.1426892274 steps= 4313 RMS= 0.17540E-01 Markov E=    -406.8412919     t=   675183.9
Qu     167043 E=     -400.8824459103 steps=  572 RMS= 0.96487E-03 Markov E=    -406.8412919     t=   675185.8
Qu     167044 E=     -406.8413143668 steps=  522 RMS= 0.89778E-03 Markov E=    -406.8412919     t=   675187.4
Qu     167045 E=     -406.8413216138 steps=  399 RMS= 0.80086E-03 Markov E=    -406.8413144     t=   675188.5
Qu     167046 E=     -406.8412925541 steps=  401 RMS= 0.99741E-03 Markov E=    -406.8413216     t=   675189.7
Qu     167047 E=     -410.6818984797 steps=  576 RMS= 0.93321E-03 Markov E=    -406.8412926     t=   675191.5
Qu     167048 E=     -406.8413136391 steps=  526 RMS= 0.92123E-03 Markov E=    -410.6818985     t=   675193.1
Qu     167049 E=     -388.9531344550 steps=  491 RMS= 0.91498E-03 Markov E=    -410.6818985     t=   675194.6
Qu     167050 E=     -391.3785157972 steps=  678 RMS= 0.93998E-03 Markov E=    -410.6818985     t=   675196.9
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     167051 E=     -410.6818116605 steps=  305 RMS= 0.98246E-03 Markov E=    -410.6818985     t=   675197.7
Qu     167052 E=     -410.6817900228 steps=  343 RMS= 0.93986E-03 Markov E=    -410.6818117     t=   675198.6
Qu     167053 E=     -406.8413081648 steps=  777 RMS= 0.91772E-03 Markov E=    -410.6817900     t=   675201.3
Qu     167054 E=     -410.6818407165 steps=  352 RMS= 0.62265E-03 Markov E=    -410.6817900     t=   675202.2
Qu     167055 E=     -410.6818142608 steps=  418 RMS= 0.76313E-03 Markov E=    -410.6818407     t=   675203.4
Qu     167056 E=     -399.0944896774 steps=  527 RMS= 0.92522E-03 Markov E=    -410.6818143     t=   675205.0
Qu     167057 E=     -401.6920880342 steps=  610 RMS= 0.85287E-03 Markov E=    -410.6818143     t=   675207.0
Qu     167058 E=     -398.9549438726 steps=  647 RMS= 0.84455E-03 Markov E=    -410.6818143     t=   675209.2
Qu     167059 E=     -410.6818047698 steps=  379 RMS= 0.79498E-03 Markov E=    -410.6818143     t=   675210.2
Qu     167060 E=     -399.0942655557 steps=  392 RMS= 0.94893E-03 Markov E=    -410.6818048     t=   675211.3
Qu     167061 E=     -410.6819062137 steps=  683 RMS= 0.97858E-03 Markov E=    -410.6818048     t=   675213.7
Qu     167062 E=     -410.6818190132 steps=  334 RMS= 0.95374E-03 Markov E=    -410.6819062     t=   675214.5
Qu     167063 E=     -400.1844715109 steps=  460 RMS= 0.85684E-03 Markov E=    -410.6818190     t=   675215.9
Qu     167064 E=     -410.6818153162 steps=  379 RMS= 0.95824E-03 Markov E=    -410.6818190     t=   675216.9
Qu     167065 E=     -399.0942364071 steps=  449 RMS= 0.97672E-03 Markov E=    -410.6818153     t=   675218.2
Qu     167066 E=     -406.8413016711 steps=  670 RMS= 0.83465E-03 Markov E=    -410.6818153     t=   675220.4
WARNING - Quench  167067  did not converge
Qu     167067 E=   971906.6124641193 steps=10000 RMS=  1.6095     Markov E=    -410.6818153     t=   675265.3
Qu     167068 E=     -410.6818230697 steps=  364 RMS= 0.86524E-03 Markov E=    -410.6818153     t=   675266.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167069  did not converge
Qu     167069 E=   407363.9776721271 steps= 7539 RMS= 0.88930E-02 Markov E=    -410.6818231     t=   675300.6
Qu     167070 E=     -387.7626098013 steps=  538 RMS= 0.84135E-03 Markov E=    -410.6818231     t=   675302.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167071  did not converge
Qu     167071 E=   150441.3133108143 steps=  112 RMS=  255.60     Markov E=    -410.6818231     t=   675303.3
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
WARNING - Quench  167072  did not converge
Qu     167072 E=   940255.6855592970 steps=10000 RMS=  7.9752     Markov E=    -410.6818231     t=   675348.2
Qu     167073 E=     -406.8413220720 steps=  460 RMS= 0.94492E-03 Markov E=    -410.6818231     t=   675349.6
Qu     167074 E=     -410.6818274866 steps=  367 RMS= 0.94407E-03 Markov E=    -410.6818231     t=   675350.5
Qu     167075 E=     -399.0942542535 steps=  401 RMS= 0.95276E-03 Markov E=    -410.6818275     t=   675351.7
Qu     167076 E=     -403.4925949360 steps=  354 RMS= 0.82632E-03 Markov E=    -410.6818275     t=   675352.6
Qu     167077 E=     -406.8596241404 steps=  550 RMS= 0.60661E-03 Markov E=    -410.6818275     t=   675354.3
Qu     167078 E=     -410.6818274852 steps=  319 RMS= 0.95663E-03 Markov E=    -410.6818275     t=   675355.1
Qu     167079 E=     -406.8413157037 steps=  473 RMS= 0.94788E-03 Markov E=    -410.6818275     t=   675356.5
Qu     167080 E=     -396.5811436489 steps=  444 RMS= 0.99675E-03 Markov E=    -410.6818275     t=   675357.8
Qu     167081 E=     -410.6818013338 steps=  329 RMS= 0.93687E-03 Markov E=    -410.6818275     t=   675358.7
Qu     167082 E=     -406.8413215693 steps=  493 RMS= 0.92840E-03 Markov E=    -410.6818013     t=   675360.1
Qu     167083 E=     -410.6818249269 steps=  406 RMS= 0.96434E-03 Markov E=    -410.6818013     t=   675361.3
Qu     167084 E=     -396.3508838672 steps=  571 RMS= 0.88246E-03 Markov E=    -410.6818249     t=   675363.1
Qu     167085 E=     -402.5723111957 steps=  356 RMS= 0.77555E-03 Markov E=    -410.6818249     t=   675364.0
Qu     167086 E=     -410.6818297619 steps=  355 RMS= 0.76601E-03 Markov E=    -410.6818249     t=   675364.9
Qu     167087 E=     -406.8412688104 steps=  472 RMS= 0.91878E-03 Markov E=    -410.6818298     t=   675366.3
Qu     167088 E=     -406.8413209087 steps=  499 RMS= 0.84025E-03 Markov E=    -410.6818298     t=   675367.8
Qu     167089 E=     -396.6746322276 steps=  722 RMS= 0.95000E-03 Markov E=    -410.6818298     t=   675370.3
Qu     167090 E=     -410.6818107121 steps=  448 RMS= 0.94497E-03 Markov E=    -410.6818298     t=   675371.6
Qu     167091 E=     -394.1734197488 steps=  656 RMS= 0.90998E-03 Markov E=    -410.6818107     t=   675373.8
Qu     167092 E=     -386.4249877202 steps=  588 RMS= 0.72455E-03 Markov E=    -410.6818107     t=   675375.6
Qu     167093 E=     -406.8413925370 steps=  750 RMS= 0.87496E-03 Markov E=    -410.6818107     t=   675378.2
Qu     167094 E=     -410.6818310107 steps=  324 RMS= 0.81074E-03 Markov E=    -410.6818107     t=   675379.1
Qu     167095 E=     -402.0031786634 steps=  526 RMS= 0.99487E-03 Markov E=    -410.6818310     t=   675380.7
Qu     167096 E=     -394.4230729710 steps=  630 RMS= 0.73849E-03 Markov E=    -410.6818310     t=   675382.8
Qu     167097 E=     -406.8413101409 steps=  551 RMS= 0.92999E-03 Markov E=    -410.6818310     t=   675384.5
Qu     167098 E=     -379.8628655251 steps=  453 RMS= 0.86003E-03 Markov E=    -410.6818310     t=   675385.9
Qu     167099 E=     -409.1194626917 steps=  407 RMS= 0.82408E-03 Markov E=    -410.6818310     t=   675387.0
Qu     167100 E=     -405.0348977118 steps=  479 RMS= 0.81308E-03 Markov E=    -409.1194627     t=   675388.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     167101 E=     -391.8801168704 steps=  547 RMS= 0.97819E-03 Markov E=    -409.1194627     t=   675390.3
Qu     167102 E=     -401.1491118258 steps=  607 RMS= 0.95714E-03 Markov E=    -409.1194627     t=   675392.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167103  did not converge
Qu     167103 E=   550040.4671043059 steps= 9269 RMS= 0.85783E-02 Markov E=    -409.1194627     t=   675433.0
Qu     167104 E=     -404.9514285610 steps=  428 RMS= 0.91856E-03 Markov E=    -409.1194627     t=   675434.2
Qu     167105 E=     -409.1194782006 steps=  359 RMS= 0.90725E-03 Markov E=    -409.1194627     t=   675435.2
Qu     167106 E=     -405.0408819143 steps=  474 RMS= 0.85634E-03 Markov E=    -409.1194782     t=   675436.6
Qu     167107 E=     -409.1194552422 steps=  372 RMS= 0.94337E-03 Markov E=    -409.1194782     t=   675437.6
Qu     167108 E=     -409.1194610525 steps=  299 RMS= 0.86576E-03 Markov E=    -409.1194552     t=   675438.4
Qu     167109 E=     -405.0118914881 steps= 1168 RMS= 0.81416E-03 Markov E=    -409.1194611     t=   675442.7
Qu     167110 E=     -384.3857762712 steps=  758 RMS= 0.98557E-03 Markov E=    -409.1194611     t=   675445.4
Qu     167111 E=     -409.1194684949 steps=  334 RMS= 0.68177E-03 Markov E=    -409.1194611     t=   675446.2
Qu     167112 E=     -390.6946293821 steps=  638 RMS= 0.93736E-03 Markov E=    -409.1194685     t=   675448.3
Qu     167113 E=     -406.2890384314 steps=  424 RMS= 0.98168E-03 Markov E=    -409.1194685     t=   675449.5
Qu     167114 E=     -398.3941897751 steps=  442 RMS= 0.95075E-03 Markov E=    -406.2890384     t=   675450.8
Qu     167115 E=     -406.2890278440 steps=  562 RMS= 0.99132E-03 Markov E=    -406.2890384     t=   675452.6
Qu     167116 E=     -406.2890386982 steps=  378 RMS= 0.84794E-03 Markov E=    -406.2890278     t=   675453.6
Qu     167117 E=     -385.9158645100 steps=  647 RMS= 0.79833E-03 Markov E=    -406.2890387     t=   675455.6
Qu     167118 E=     -406.2889822619 steps=  320 RMS= 0.99926E-03 Markov E=    -406.2890387     t=   675456.5
Qu     167119 E=     -399.7202398689 steps=  613 RMS= 0.97836E-03 Markov E=    -406.2889823     t=   675458.5
Qu     167120 E=     -406.2890184150 steps=  346 RMS= 0.96807E-03 Markov E=    -406.2889823     t=   675459.4
Qu     167121 E=     -399.7149099779 steps=  508 RMS= 0.88787E-03 Markov E=    -406.2890184     t=   675460.9
Qu     167122 E=     -389.1385134231 steps=  526 RMS= 0.80781E-03 Markov E=    -406.2890184     t=   675462.6
Qu     167123 E=     -399.7202112974 steps=  446 RMS= 0.90290E-03 Markov E=    -406.2890184     t=   675463.9
Qu     167124 E=     -406.2890496523 steps=  615 RMS= 0.74594E-03 Markov E=    -406.2890184     t=   675465.9
Qu     167125 E=     -386.7455249475 steps=  716 RMS= 0.78240E-03 Markov E=    -406.2890497     t=   675468.4
Qu     167126 E=     -399.7201747237 steps=  496 RMS= 0.91963E-03 Markov E=    -406.2890497     t=   675469.9
Qu     167127 E=     -389.3154381102 steps=  783 RMS= 0.98958E-03 Markov E=    -406.2890497     t=   675472.6
Qu     167128 E=     -398.3941767221 steps=  396 RMS= 0.90163E-03 Markov E=    -406.2890497     t=   675473.7
Qu     167129 E=     -398.3942280053 steps=  406 RMS= 0.77913E-03 Markov E=    -406.2890497     t=   675474.8
Qu     167130 E=     -385.0577160466 steps=  696 RMS= 0.83271E-03 Markov E=    -406.2890497     t=   675477.1
Qu     167131 E=     -392.7762557239 steps=  831 RMS= 0.82544E-03 Markov E=    -406.2890497     t=   675480.0
Qu     167132 E=     -406.2890161638 steps=  309 RMS= 0.75708E-03 Markov E=    -406.2890497     t=   675480.8
Qu     167133 E=     -399.7202526983 steps=  412 RMS= 0.97299E-03 Markov E=    -406.2890162     t=   675482.0
Qu     167134 E=     -398.3941035951 steps=  400 RMS= 0.99210E-03 Markov E=    -406.2890162     t=   675483.0
Qu     167135 E=     -399.7467477670 steps=  643 RMS= 0.98481E-03 Markov E=    -406.2890162     t=   675485.1
Qu     167136 E=     -399.7202578959 steps=  493 RMS= 0.92139E-03 Markov E=    -406.2890162     t=   675486.6
Qu     167137 E=     2101.3100586424 steps=  967 RMS= 0.56076E-03 Markov E=    -406.2890162     t=   675490.1
Qu     167138 E=     -404.4112207668 steps=  584 RMS= 0.98336E-03 Markov E=    -406.2890162     t=   675492.0
Qu     167139 E=     -404.4112307323 steps=  417 RMS= 0.98202E-03 Markov E=    -404.4112208     t=   675493.2
Qu     167140 E=     -387.0417040122 steps=  706 RMS= 0.94939E-03 Markov E=    -404.4112307     t=   675495.5
Qu     167141 E=     -403.3084805076 steps= 1080 RMS= 0.98674E-03 Markov E=    -404.4112307     t=   675499.5
Qu     167142 E=     -393.7275577639 steps=  763 RMS= 0.52122E-03 Markov E=    -404.4112307     t=   675502.2
Qu     167143 E=     -394.5864209881 steps=  390 RMS= 0.92578E-03 Markov E=    -404.4112307     t=   675503.2
Qu     167144 E=     -390.3084609984 steps=  660 RMS= 0.96877E-03 Markov E=    -394.5864210     t=   675505.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167145  did not converge
Qu     167145 E=   418581.8109093510 steps= 7128 RMS= 0.35573E-01 Markov E=    -394.5864210     t=   675537.4
Qu     167146 E=     -396.3961019568 steps=  596 RMS= 0.82596E-03 Markov E=    -394.5864210     t=   675539.3
Qu     167147 E=     -397.9334338416 steps=  476 RMS= 0.95513E-03 Markov E=    -396.3961020     t=   675540.7
Qu     167148 E=     -397.9334280985 steps=  736 RMS= 0.65636E-03 Markov E=    -397.9334338     t=   675543.3
Qu     167149 E=     -397.9334179577 steps=  446 RMS= 0.75852E-03 Markov E=    -397.9334281     t=   675544.5
Qu     167150 E=     -403.4475728905 steps=  899 RMS= 0.74847E-03 Markov E=    -397.9334180     t=   675547.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     167151 E=     -395.4353366032 steps=  724 RMS= 0.74954E-03 Markov E=    -403.4475729     t=   675550.3
Qu     167152 E=     -398.8122295883 steps=  835 RMS= 0.73909E-03 Markov E=    -403.4475729     t=   675553.3
Qu     167153 E=     -388.5155711183 steps=  545 RMS= 0.92867E-03 Markov E=    -403.4475729     t=   675555.0
Qu     167154 E=     -402.4424867245 steps=  430 RMS= 0.89740E-03 Markov E=    -403.4475729     t=   675556.2
Qu     167155 E=     -397.9334098630 steps=  626 RMS= 0.77267E-03 Markov E=    -402.4424867     t=   675558.3
Qu     167156 E=     -406.9494377086 steps=  412 RMS= 0.99296E-03 Markov E=    -402.4424867     t=   675559.4
Qu     167157 E=     -398.2124137379 steps=  466 RMS= 0.95368E-03 Markov E=    -406.9494377     t=   675560.8
Qu     167158 E=     -404.2762423166 steps=  731 RMS= 0.46342E-03 Markov E=    -406.9494377     t=   675563.3
Qu     167159 E=     -385.4416408258 steps=  934 RMS= 0.86966E-03 Markov E=    -406.9494377     t=   675566.7
Qu     167160 E=     -413.4308854225 steps=  329 RMS= 0.97168E-03 Markov E=    -406.9494377     t=   675567.6
Qu     167161 E=     -413.4308984965 steps=  348 RMS= 0.85518E-03 Markov E=    -413.4308854     t=   675568.5
Qu     167162 E=     -389.0111293386 steps=  836 RMS= 0.89006E-03 Markov E=    -413.4308985     t=   675571.5
Qu     167163 E=     -387.2605624569 steps=  712 RMS= 0.95757E-03 Markov E=    -413.4308985     t=   675573.9
Qu     167164 E=     -413.4308971541 steps=  303 RMS= 0.98229E-03 Markov E=    -413.4308985     t=   675574.7
Qu     167165 E=     -407.2403691857 steps=  358 RMS= 0.96635E-03 Markov E=    -413.4308972     t=   675575.6
Qu     167166 E=     -403.5619753130 steps=  415 RMS= 0.98856E-03 Markov E=    -413.4308972     t=   675576.8
Qu     167167 E=     -391.3876657641 steps=  773 RMS= 0.91585E-03 Markov E=    -413.4308972     t=   675579.5
Qu     167168 E=     -382.0621118497 steps=  526 RMS= 0.98959E-03 Markov E=    -413.4308972     t=   675581.1
Qu     167169 E=     -413.4309017429 steps=  358 RMS= 0.98778E-03 Markov E=    -413.4308972     t=   675582.0
Qu     167170 E=     -413.4308915521 steps=  334 RMS= 0.94408E-03 Markov E=    -413.4309017     t=   675582.9
Qu     167171 E=     -407.2404080451 steps=  422 RMS= 0.98074E-03 Markov E=    -413.4308916     t=   675584.1
Qu     167172 E=     -403.5619527449 steps=  671 RMS= 0.99652E-03 Markov E=    -413.4308916     t=   675586.4
Qu     167173 E=     -405.1990842171 steps=  480 RMS= 0.74218E-03 Markov E=    -413.4308916     t=   675587.8
Qu     167174 E=     -403.5619652304 steps=  563 RMS= 0.86494E-03 Markov E=    -413.4308916     t=   675589.6
Qu     167175 E=     -403.5580045820 steps=  729 RMS= 0.88930E-03 Markov E=    -413.4308916     t=   675592.1
Qu     167176 E=     -388.2521826541 steps=  683 RMS= 0.74710E-03 Markov E=    -413.4308916     t=   675594.3
Qu     167177 E=     -392.3695395018 steps=  583 RMS= 0.95880E-03 Markov E=    -413.4308916     t=   675596.1
Qu     167178 E=     -390.5632098898 steps=  569 RMS= 0.98844E-03 Markov E=    -413.4308916     t=   675598.0
Qu     167179 E=     -403.5619418452 steps=  697 RMS= 0.96435E-03 Markov E=    -413.4308916     t=   675600.3
Qu     167180 E=     -373.7613719692 steps=  722 RMS= 0.89449E-03 Markov E=    -413.4308916     t=   675602.8
Qu     167181 E=     -403.5619840627 steps=  610 RMS= 0.98391E-03 Markov E=    -413.4308916     t=   675604.8
Qu     167182 E=     -401.3318568006 steps=  858 RMS= 0.75636E-03 Markov E=    -413.4308916     t=   675607.9
Qu     167183 E=     -411.3529427635 steps=  348 RMS= 0.99055E-03 Markov E=    -413.4308916     t=   675608.8
Qu     167184 E=     -404.7191732998 steps=  696 RMS= 0.89957E-03 Markov E=    -413.4308916     t=   675611.2
Qu     167185 E=     -373.0356070044 steps=  619 RMS= 0.97996E-03 Markov E=    -413.4308916     t=   675613.2
Qu     167186 E=     -402.1264564090 steps=  661 RMS= 0.72641E-03 Markov E=    -413.4308916     t=   675615.5
Qu     167187 E=     -403.9172039060 steps=  409 RMS= 0.94731E-03 Markov E=    -413.4308916     t=   675616.6
Qu     167188 E=     -378.4828255748 steps=  996 RMS= 0.75381E-03 Markov E=    -413.4308916     t=   675620.3
Qu     167189 E=     -403.8624271782 steps=  330 RMS= 0.97725E-03 Markov E=    -413.4308916     t=   675621.2
Qu     167190 E=     -403.7288533394 steps=  348 RMS= 0.85908E-03 Markov E=    -413.4308916     t=   675622.1
Qu     167191 E=     2100.0182814424 steps=  750 RMS= 0.87630E-03 Markov E=    -413.4308916     t=   675624.7
Qu     167192 E=     -375.8955424941 steps=  557 RMS= 0.94046E-03 Markov E=    -413.4308916     t=   675626.5
Qu     167193 E=     -404.7191046814 steps=  645 RMS= 0.86040E-03 Markov E=    -413.4308916     t=   675628.7
Qu     167194 E=     -402.0699333780 steps=  494 RMS= 0.97232E-03 Markov E=    -413.4308916     t=   675630.2
Qu     167195 E=     -399.0641882746 steps=  670 RMS= 0.93219E-03 Markov E=    -413.4308916     t=   675632.5
Qu     167196 E=     -403.9238146924 steps=  363 RMS= 0.92790E-03 Markov E=    -413.4308916     t=   675633.4
Qu     167197 E=     -386.3679856822 steps=  817 RMS= 0.80347E-03 Markov E=    -413.4308916     t=   675636.3
Qu     167198 E=     -395.1074226063 steps=  574 RMS= 0.85157E-03 Markov E=    -413.4308916     t=   675638.1
Qu     167199 E=     -405.6688791709 steps=  361 RMS= 0.91667E-03 Markov E=    -413.4308916     t=   675639.1
Qu     167200 E=     -401.4661493044 steps=  464 RMS= 0.78012E-03 Markov E=    -413.4308916     t=   675640.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     167201 E=     -398.9438403197 steps=  398 RMS= 0.71011E-03 Markov E=    -413.4308916     t=   675641.6
Qu     167202 E=     -406.5368035641 steps=  370 RMS= 0.92355E-03 Markov E=    -413.4308916     t=   675642.6
Qu     167203 E=     -400.6651250614 steps=  335 RMS= 0.97378E-03 Markov E=    -413.4308916     t=   675643.5
Qu     167204 E=     -382.1302345119 steps=  812 RMS= 0.81806E-03 Markov E=    -413.4308916     t=   675646.3
Qu     167205 E=     -413.4308916009 steps=  393 RMS= 0.97608E-03 Markov E=    -413.4308916     t=   675647.3
Qu     167206 E=     -409.7215038125 steps=  332 RMS= 0.94578E-03 Markov E=    -413.4308916     t=   675648.2
Qu     167207 E=     -407.2404103980 steps=  481 RMS= 0.78351E-03 Markov E=    -413.4308916     t=   675649.6
Qu     167208 E=     -413.4308966308 steps=  347 RMS= 0.83558E-03 Markov E=    -413.4308916     t=   675650.5
Qu     167209 E=     -391.4082931872 steps=  544 RMS= 0.91762E-03 Markov E=    -413.4308966     t=   675652.3
Qu     167210 E=     -383.3049083316 steps=  599 RMS= 0.98448E-03 Markov E=    -413.4308966     t=   675654.1
Qu     167211 E=     -403.2505202381 steps=  406 RMS= 0.89865E-03 Markov E=    -413.4308966     t=   675655.3
Qu     167212 E=     -402.0699856891 steps=  363 RMS= 0.89579E-03 Markov E=    -413.4308966     t=   675656.2
Qu     167213 E=     -405.6688505829 steps=  329 RMS= 0.91274E-03 Markov E=    -413.4308966     t=   675657.1
Qu     167214 E=     -404.6876267380 steps=  777 RMS= 0.92177E-03 Markov E=    -413.4308966     t=   675659.8
Qu     167215 E=     -398.9438317239 steps=  390 RMS= 0.63447E-03 Markov E=    -413.4308966     t=   675660.8
Qu     167216 E=     -406.5221907146 steps=  420 RMS= 0.71203E-03 Markov E=    -413.4308966     t=   675662.0
Qu     167217 E=     -393.3258256230 steps=  519 RMS= 0.94102E-03 Markov E=    -413.4308966     t=   675663.6
Qu     167218 E=     -398.7640442368 steps= 1028 RMS= 0.74007E-03 Markov E=    -413.4308966     t=   675667.4
Qu     167219 E=     -403.9237855173 steps=  360 RMS= 0.92850E-03 Markov E=    -413.4308966     t=   675668.4
Qu     167220 E=     -403.9238279714 steps=  380 RMS= 0.98169E-03 Markov E=    -413.4308966     t=   675669.4
Qu     167221 E=     -388.7958141783 steps=  745 RMS= 0.79972E-03 Markov E=    -413.4308966     t=   675671.9
Qu     167222 E=     -407.2404072818 steps=  414 RMS= 0.96356E-03 Markov E=    -413.4308966     t=   675673.1
Qu     167223 E=     -405.7506980019 steps=  375 RMS= 0.98434E-03 Markov E=    -413.4308966     t=   675674.1
Qu     167224 E=     -386.3630160923 steps= 1095 RMS= 0.75391E-03 Markov E=    -413.4308966     t=   675678.1
Qu     167225 E=     -391.3908504794 steps=  863 RMS= 0.87047E-03 Markov E=    -413.4308966     t=   675681.2
Qu     167226 E=     -403.5619908524 steps=  505 RMS= 0.97003E-03 Markov E=    -413.4308966     t=   675682.7
Qu     167227 E=     -413.4309039179 steps=  283 RMS= 0.80825E-03 Markov E=    -413.4308966     t=   675683.6
Qu     167228 E=     -413.4309067236 steps=  332 RMS= 0.91714E-03 Markov E=    -413.4309039     t=   675684.5
Qu     167229 E=     -413.4308598348 steps=  323 RMS= 0.97364E-03 Markov E=    -413.4309067     t=   675685.3
Qu     167230 E=     -402.1264578112 steps=  644 RMS= 0.96163E-03 Markov E=    -413.4308598     t=   675687.5
Qu     167231 E=     -403.7288799051 steps=  397 RMS= 0.93976E-03 Markov E=    -413.4308598     t=   675688.6
Qu     167232 E=     -391.4878494268 steps=  419 RMS= 0.91099E-03 Markov E=    -413.4308598     t=   675689.8
Qu     167233 E=     -403.7288599014 steps=  347 RMS= 0.97933E-03 Markov E=    -413.4308598     t=   675690.7
Qu     167234 E=     -403.5619531915 steps=  552 RMS= 0.85591E-03 Markov E=    -413.4308598     t=   675692.4
Qu     167235 E=     -403.5619713836 steps=  702 RMS= 0.93642E-03 Markov E=    -413.4308598     t=   675694.9
Qu     167236 E=     -389.4775418822 steps=  567 RMS= 0.78801E-03 Markov E=    -413.4308598     t=   675696.7
Qu     167237 E=     -413.4309092397 steps=  430 RMS= 0.93720E-03 Markov E=    -413.4308598     t=   675697.9
Qu     167238 E=     -372.5610080834 steps=  567 RMS= 0.95158E-03 Markov E=    -413.4309092     t=   675699.9
Qu     167239 E=     -407.2404086364 steps=  510 RMS= 0.94239E-03 Markov E=    -413.4309092     t=   675701.4
Qu     167240 E=     -397.2227724217 steps=  805 RMS= 0.87409E-03 Markov E=    -413.4309092     t=   675704.3
Qu     167241 E=     -402.4775698835 steps=  405 RMS= 0.96055E-03 Markov E=    -413.4309092     t=   675705.5
Qu     167242 E=     -403.9171204236 steps=  301 RMS= 0.91997E-03 Markov E=    -413.4309092     t=   675706.3
Qu     167243 E=     -407.9481298719 steps=  353 RMS= 0.88458E-03 Markov E=    -413.4309092     t=   675707.2
Qu     167244 E=     -391.2273767929 steps=  723 RMS= 0.99463E-03 Markov E=    -413.4309092     t=   675709.7
Qu     167245 E=     -391.5530138896 steps=  484 RMS= 0.94716E-03 Markov E=    -413.4309092     t=   675711.2
Qu     167246 E=     -397.5626927061 steps=  805 RMS= 0.90425E-03 Markov E=    -413.4309092     t=   675714.1
Qu     167247 E=     -400.4305240892 steps=  453 RMS= 0.84095E-03 Markov E=    -413.4309092     t=   675715.4
Qu     167248 E=     -403.5204317522 steps=  372 RMS= 0.98746E-03 Markov E=    -413.4309092     t=   675716.4
Qu     167249 E=     -413.4309053889 steps=  311 RMS= 0.88390E-03 Markov E=    -413.4309092     t=   675717.2
Qu     167250 E=     -403.8624452069 steps=  356 RMS= 0.82157E-03 Markov E=    -413.4309054     t=   675718.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     167251 E=     -397.9495401313 steps=  615 RMS= 0.97356E-03 Markov E=    -413.4309054     t=   675720.2
Qu     167252 E=     -407.2314379517 steps=  413 RMS= 0.74811E-03 Markov E=    -413.4309054     t=   675721.3
Qu     167253 E=     -394.5682737983 steps=  636 RMS= 0.92285E-03 Markov E=    -413.4309054     t=   675723.4
Qu     167254 E=     -405.8456684402 steps=  311 RMS= 0.93211E-03 Markov E=    -413.4309054     t=   675724.2
Qu     167255 E=     -394.3072974677 steps=  485 RMS= 0.96793E-03 Markov E=    -413.4309054     t=   675725.7
Qu     167256 E=     -397.7857305328 steps=  455 RMS= 0.85416E-03 Markov E=    -413.4309054     t=   675727.0
Qu     167257 E=     -413.4308512495 steps=  325 RMS= 0.91967E-03 Markov E=    -413.4309054     t=   675727.8
Qu     167258 E=     -399.0621571071 steps=  389 RMS= 0.88671E-03 Markov E=    -413.4308512     t=   675728.9
WARNING - Quench  167259  did not converge
Qu     167259 E=  2740808.1668017930 steps=10000 RMS=  6.5842     Markov E=    -413.4308512     t=   675773.7
Qu     167260 E=     -404.7192252912 steps=  661 RMS= 0.76867E-03 Markov E=    -413.4308512     t=   675776.0
Qu     167261 E=     -402.4775734792 steps=  492 RMS= 0.98521E-03 Markov E=    -413.4308512     t=   675777.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167262  did not converge
Qu     167262 E=     2735.2148342654 steps=  117 RMS=  8640.5     Markov E=    -413.4308512     t=   675778.3
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle84.108 IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     167263 E=     -413.4308932441 steps=  317 RMS= 0.80385E-03 Markov E=    -413.4308512     t=   675779.1
Qu     167264 E=     -413.4308809757 steps=  362 RMS= 0.77067E-03 Markov E=    -413.4308932     t=   675780.1
Qu     167265 E=     -413.4308559608 steps=  322 RMS= 0.99448E-03 Markov E=    -413.4308810     t=   675780.9
Qu     167266 E=     -413.4308752108 steps=  340 RMS= 0.99137E-03 Markov E=    -413.4308560     t=   675781.8
Qu     167267 E=     -390.9325212463 steps=  654 RMS= 0.76526E-03 Markov E=    -413.4308752     t=   675783.9
Qu     167268 E=     -388.1326165572 steps=  877 RMS= 0.80327E-03 Markov E=    -413.4308752     t=   675787.1
Qu     167269 E=     -413.4308929316 steps=  320 RMS= 0.96711E-03 Markov E=    -413.4308752     t=   675787.9
Qu     167270 E=     -402.4775858079 steps=  432 RMS= 0.93522E-03 Markov E=    -413.4308929     t=   675789.1
Qu     167271 E=     -401.4865728899 steps=  429 RMS= 0.81336E-03 Markov E=    -413.4308929     t=   675790.4
Qu     167272 E=     -403.7288769560 steps=  422 RMS= 0.94646E-03 Markov E=    -413.4308929     t=   675791.6
Qu     167273 E=     -389.5188068556 steps=  785 RMS= 0.73987E-03 Markov E=    -413.4308929     t=   675794.4
Qu     167274 E=     -383.0553183888 steps=  450 RMS= 0.96702E-03 Markov E=    -413.4308929     t=   675795.7
Qu     167275 E=     -404.4141691651 steps=  844 RMS= 0.38101E-03 Markov E=    -413.4308929     t=   675798.6
Qu     167276 E=     -403.6532614271 steps=  486 RMS= 0.99419E-03 Markov E=    -413.4308929     t=   675800.1
Qu     167277 E=     -403.5619829379 steps=  460 RMS= 0.89166E-03 Markov E=    -413.4308929     t=   675801.4
Qu     167278 E=     -399.2803189281 steps=  543 RMS= 0.94198E-03 Markov E=    -413.4308929     t=   675803.1
Qu     167279 E=     -393.2048535516 steps=  593 RMS= 0.99003E-03 Markov E=    -413.4308929     t=   675805.0
Qu     167280 E=     -404.7417090713 steps=  724 RMS= 0.78894E-03 Markov E=    -413.4308929     t=   675807.5
Qu     167281 E=     -413.4308546459 steps=  413 RMS= 0.94794E-03 Markov E=    -413.4308929     t=   675808.7
Qu     167282 E=     -394.8307056972 steps=  445 RMS= 0.76160E-03 Markov E=    -413.4308546     t=   675810.0
Qu     167283 E=     -413.4308736599 steps=  301 RMS= 0.85493E-03 Markov E=    -413.4308546     t=   675810.8
Qu     167284 E=     -391.7516997975 steps=  681 RMS= 0.78428E-03 Markov E=    -413.4308737     t=   675813.1
Qu     167285 E=     -407.2404102231 steps=  418 RMS= 0.96790E-03 Markov E=    -413.4308737     t=   675814.3
WARNING - Quench  167286  did not converge
Qu     167286 E=   968118.1880995263 steps=10000 RMS=  1.4628     Markov E=    -413.4308737     t=   675858.9
Qu     167287 E=     -413.4308889366 steps=  434 RMS= 0.95677E-03 Markov E=    -413.4308737     t=   675860.2
Qu     167288 E=     -391.2366076755 steps=  914 RMS= 0.89086E-03 Markov E=    -413.4308889     t=   675863.5
Qu     167289 E=     -413.4308948297 steps=  327 RMS= 0.93768E-03 Markov E=    -413.4308889     t=   675864.4
Qu     167290 E=     -389.6681756555 steps=  689 RMS= 0.78059E-03 Markov E=    -413.4308948     t=   675866.7
Qu     167291 E=     -391.8547476447 steps=  746 RMS= 0.95661E-03 Markov E=    -413.4308948     t=   675869.3
Qu     167292 E=     -395.8194869919 steps=  434 RMS= 0.96420E-03 Markov E=    -413.4308948     t=   675870.6
Qu     167293 E=     -413.4308941058 steps=  343 RMS= 0.82874E-03 Markov E=    -413.4308948     t=   675871.5
Qu     167294 E=     -403.6532664401 steps=  409 RMS= 0.93928E-03 Markov E=    -413.4308941     t=   675872.6
Qu     167295 E=     -413.4308628926 steps=  330 RMS= 0.94671E-03 Markov E=    -413.4308941     t=   675873.5
Qu     167296 E=     -405.1717310507 steps=  403 RMS= 0.74099E-03 Markov E=    -413.4308629     t=   675874.6
Qu     167297 E=     -391.5636373743 steps=  637 RMS= 0.86129E-03 Markov E=    -413.4308629     t=   675876.6
Qu     167298 E=     -403.2302357372 steps=  574 RMS= 0.64382E-03 Markov E=    -413.4308629     t=   675878.5
Qu     167299 E=     -403.5619734398 steps=  816 RMS= 0.86056E-03 Markov E=    -413.4308629     t=   675881.4
Qu     167300 E=     -403.5619637003 steps=  424 RMS= 0.98994E-03 Markov E=    -413.4308629     t=   675882.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     167301 E=     -389.8137366307 steps=  605 RMS= 0.93271E-03 Markov E=    -413.4308629     t=   675884.6
Qu     167302 E=     -382.8823609307 steps=  486 RMS= 0.99403E-03 Markov E=    -413.4308629     t=   675886.0
Qu     167303 E=     -404.7191945052 steps=  932 RMS= 0.81021E-03 Markov E=    -413.4308629     t=   675889.4
Qu     167304 E=     -403.6532526206 steps=  353 RMS= 0.87391E-03 Markov E=    -413.4308629     t=   675890.3
Qu     167305 E=     -403.5619637594 steps=  665 RMS= 0.65618E-03 Markov E=    -413.4308629     t=   675892.6
Qu     167306 E=     -407.2404043779 steps=  439 RMS= 0.90874E-03 Markov E=    -413.4308629     t=   675893.8
Qu     167307 E=     -403.5619654809 steps=  478 RMS= 0.95901E-03 Markov E=    -413.4308629     t=   675895.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167308  did not converge
Qu     167308 E=   407360.5282544072 steps= 6949 RMS= 0.34733E-02 Markov E=    -413.4308629     t=   675926.6
Qu     167309 E=     -404.7194566052 steps=  707 RMS= 0.75477E-03 Markov E=    -413.4308629     t=   675929.0
Qu     167310 E=     -404.7192031334 steps=  762 RMS= 0.65849E-03 Markov E=    -413.4308629     t=   675931.7
Qu     167311 E=     -388.0204286279 steps=  680 RMS= 0.98045E-03 Markov E=    -413.4308629     t=   675934.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167312  did not converge
Qu     167312 E=   418144.8487518083 steps= 5724 RMS= 0.49505E-02 Markov E=    -413.4308629     t=   675959.5
Qu     167313 E=     -385.5338522382 steps=  508 RMS= 0.94792E-03 Markov E=    -413.4308629     t=   675961.1
Qu     167314 E=     -413.4308960335 steps=  444 RMS= 0.72857E-03 Markov E=    -413.4308629     t=   675962.4
Qu     167315 E=     -403.5619441827 steps=  730 RMS= 0.97832E-03 Markov E=    -413.4308960     t=   675964.9
Qu     167316 E=     -404.3434967852 steps=  336 RMS= 0.89373E-03 Markov E=    -413.4308960     t=   675965.8
Qu     167317 E=     -397.7857444949 steps=  421 RMS= 0.99672E-03 Markov E=    -413.4308960     t=   675966.9
Qu     167318 E=     -404.7192012174 steps=  738 RMS= 0.78597E-03 Markov E=    -413.4308960     t=   675969.5
Qu     167319 E=     -413.4308892055 steps=  448 RMS= 0.92985E-03 Markov E=    -413.4308960     t=   675970.8
Qu     167320 E=     -399.2806976813 steps=  685 RMS= 0.91075E-03 Markov E=    -413.4308892     t=   675973.1
Qu     167321 E=     -405.8456970536 steps=  344 RMS= 0.84578E-03 Markov E=    -413.4308892     t=   675974.0
Qu     167322 E=     -403.6532625190 steps=  379 RMS= 0.91097E-03 Markov E=    -413.4308892     t=   675975.1
Qu     167323 E=     -411.3449187092 steps=  381 RMS= 0.81163E-03 Markov E=    -413.4308892     t=   675976.1
Qu     167324 E=     -400.8242672222 steps=  421 RMS= 0.98916E-03 Markov E=    -413.4308892     t=   675977.3
Qu     167325 E=     -403.4789470199 steps=  737 RMS= 0.90765E-03 Markov E=    -413.4308892     t=   675979.8
Qu     167326 E=     -395.8195088061 steps=  348 RMS= 0.79251E-03 Markov E=    -413.4308892     t=   675980.7
Qu     167327 E=     -398.0464339340 steps=  508 RMS= 0.86525E-03 Markov E=    -413.4308892     t=   675982.3
Qu     167328 E=     -388.4878392509 steps=  798 RMS= 0.95945E-03 Markov E=    -413.4308892     t=   675985.1
Qu     167329 E=     -403.9172009000 steps=  323 RMS= 0.98422E-03 Markov E=    -413.4308892     t=   675985.9
Qu     167330 E=     -388.3475281172 steps=  722 RMS= 0.87100E-03 Markov E=    -413.4308892     t=   675988.5
Qu     167331 E=     -403.7288609241 steps=  342 RMS= 0.98420E-03 Markov E=    -413.4308892     t=   675989.4
Qu     167332 E=     -390.7101118664 steps=  622 RMS= 0.97939E-03 Markov E=    -413.4308892     t=   675991.5
Qu     167333 E=     -413.4308911537 steps=  345 RMS= 0.97282E-03 Markov E=    -413.4308892     t=   675992.4
Qu     167334 E=     -404.3422033883 steps=  505 RMS= 0.90713E-03 Markov E=    -413.4308912     t=   675994.0
Qu     167335 E=     -396.6478057842 steps=  628 RMS= 0.94253E-03 Markov E=    -413.4308912     t=   675996.0
Qu     167336 E=     -405.8456861209 steps=  356 RMS= 0.83800E-03 Markov E=    -413.4308912     t=   675997.0
Qu     167337 E=     -402.2660090296 steps=  760 RMS= 0.68066E-03 Markov E=    -413.4308912     t=   675999.7
Qu     167338 E=     -404.8034895133 steps=  370 RMS= 0.87862E-03 Markov E=    -413.4308912     t=   676000.7
Qu     167339 E=     -413.4308694307 steps=  302 RMS= 0.89105E-03 Markov E=    -413.4308912     t=   676001.4
Qu     167340 E=     -405.2659518117 steps=  376 RMS= 0.81288E-03 Markov E=    -413.4308694     t=   676002.4
Qu     167341 E=     -405.8456949169 steps=  310 RMS= 0.79076E-03 Markov E=    -413.4308694     t=   676003.2
Qu     167342 E=     -413.4309043994 steps=  346 RMS= 0.97708E-03 Markov E=    -413.4308694     t=   676004.1
Qu     167343 E=     -391.5635967796 steps=  668 RMS= 0.83447E-03 Markov E=    -413.4309044     t=   676006.3
Qu     167344 E=     -403.5619727774 steps=  424 RMS= 0.85079E-03 Markov E=    -413.4309044     t=   676007.5
Qu     167345 E=     -413.4309024655 steps=  421 RMS= 0.93837E-03 Markov E=    -413.4309044     t=   676008.7
Qu     167346 E=     -397.1304788701 steps=  907 RMS= 0.97258E-03 Markov E=    -413.4309025     t=   676011.8
Qu     167347 E=     -403.5619634967 steps=  457 RMS= 0.97346E-03 Markov E=    -413.4309025     t=   676013.1
Qu     167348 E=     -403.6532519898 steps=  496 RMS= 0.96278E-03 Markov E=    -413.4309025     t=   676014.6
Qu     167349 E=     -403.6532742858 steps=  474 RMS= 0.79938E-03 Markov E=    -413.4309025     t=   676015.9
Qu     167350 E=     -403.5619235123 steps=  696 RMS= 0.96972E-03 Markov E=    -413.4309025     t=   676018.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     167351 E=     -407.1341738054 steps=  484 RMS= 0.98023E-03 Markov E=    -413.4309025     t=   676019.8
Qu     167352 E=     -413.4308760801 steps=  343 RMS= 0.85741E-03 Markov E=    -413.4309025     t=   676020.7
Qu     167353 E=     -403.5619809181 steps=  713 RMS= 0.83188E-03 Markov E=    -413.4308761     t=   676023.1
Qu     167354 E=     -402.0699847773 steps=  533 RMS= 0.96698E-03 Markov E=    -413.4308761     t=   676024.8
Qu     167355 E=     -404.7192223056 steps=  631 RMS= 0.86648E-03 Markov E=    -413.4308761     t=   676026.9
Qu     167356 E=     -396.0139192657 steps=  758 RMS= 0.84404E-03 Markov E=    -413.4308761     t=   676029.6
Qu     167357 E=     -401.1344455495 steps=  476 RMS= 0.82185E-03 Markov E=    -413.4308761     t=   676031.0
Qu     167358 E=     2968.7221941005 steps=  556 RMS= 0.91133E-03 Markov E=    -413.4308761     t=   676032.8
Qu     167359 E=     -405.1717354762 steps=  358 RMS= 0.97663E-03 Markov E=    -413.4308761     t=   676033.7
Qu     167360 E=     -403.7288684874 steps=  360 RMS= 0.95089E-03 Markov E=    -413.4308761     t=   676034.7
Qu     167361 E=     -402.2659856827 steps=  437 RMS= 0.89969E-03 Markov E=    -413.4308761     t=   676035.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167362  did not converge
Qu     167362 E=  1644840.4951413930 steps= 4609 RMS= 0.70119E-01 Markov E=    -413.4308761     t=   676056.3
Qu     167363 E=     -413.4308996006 steps=  307 RMS= 0.94957E-03 Markov E=    -413.4308761     t=   676057.1
Qu     167364 E=     -407.2403961122 steps=  373 RMS= 0.94127E-03 Markov E=    -413.4308996     t=   676058.1
Qu     167365 E=     -403.7288457778 steps=  340 RMS= 0.90732E-03 Markov E=    -413.4308996     t=   676059.0
Qu     167366 E=     -407.2404086398 steps=  387 RMS= 0.82346E-03 Markov E=    -413.4308996     t=   676060.0
Qu     167367 E=     -409.7215203059 steps=  389 RMS= 0.86484E-03 Markov E=    -413.4308996     t=   676061.1
Qu     167368 E=     -402.1264392821 steps=  409 RMS= 0.97602E-03 Markov E=    -413.4308996     t=   676062.2
Qu     167369 E=     4469.7014416543 steps=  624 RMS= 0.86362E-03 Markov E=    -413.4308996     t=   676064.3
Qu     167370 E=     -403.5619840513 steps=  543 RMS= 0.95374E-03 Markov E=    -413.4308996     t=   676066.0
Qu     167371 E=     -402.4775694709 steps=  407 RMS= 0.90023E-03 Markov E=    -413.4308996     t=   676067.2
Qu     167372 E=     -391.4560419525 steps=  418 RMS= 0.97417E-03 Markov E=    -413.4308996     t=   676068.4
Qu     167373 E=     -413.4308859584 steps=  337 RMS= 0.74067E-03 Markov E=    -413.4308996     t=   676069.2
Qu     167374 E=     -402.4775658086 steps=  344 RMS= 0.84551E-03 Markov E=    -413.4308860     t=   676070.2
Qu     167375 E=     -403.5619772075 steps=  447 RMS= 0.94217E-03 Markov E=    -413.4308860     t=   676071.4
Qu     167376 E=     -403.6532593707 steps=  369 RMS= 0.99597E-03 Markov E=    -413.4308860     t=   676072.4
Qu     167377 E=     -413.4309019002 steps=  336 RMS= 0.87464E-03 Markov E=    -413.4308860     t=   676073.3
Qu     167378 E=     -407.2403949604 steps=  399 RMS= 0.94503E-03 Markov E=    -413.4309019     t=   676074.4
Qu     167379 E=     -402.0699325643 steps=  335 RMS= 0.96408E-03 Markov E=    -413.4309019     t=   676075.3
Qu     167380 E=     -393.1529880355 steps=  504 RMS= 0.99302E-03 Markov E=    -413.4309019     t=   676076.8
Qu     167381 E=     -413.4309000672 steps=  325 RMS= 0.87765E-03 Markov E=    -413.4309019     t=   676077.6
Qu     167382 E=     -404.3435161916 steps=  433 RMS= 0.76863E-03 Markov E=    -413.4309001     t=   676078.8
Qu     167383 E=     -407.2403916830 steps=  463 RMS= 0.89671E-03 Markov E=    -413.4309001     t=   676080.2
Qu     167384 E=     -395.8194972481 steps=  468 RMS= 0.95650E-03 Markov E=    -413.4309001     t=   676081.6
Qu     167385 E=     3259.6912610925 steps=  484 RMS= 0.97177E-03 Markov E=    -413.4309001     t=   676083.0
Qu     167386 E=     -380.0966436969 steps=  554 RMS= 0.83686E-03 Markov E=    -413.4309001     t=   676084.8
Qu     167387 E=     -383.8398382632 steps=  472 RMS= 0.85375E-03 Markov E=    -413.4309001     t=   676086.2
Qu     167388 E=     -410.3663300519 steps=  332 RMS= 0.85079E-03 Markov E=    -413.4309001     t=   676087.0
Qu     167389 E=     -403.5619886327 steps=  597 RMS= 0.82826E-03 Markov E=    -413.4309001     t=   676089.0
Qu     167390 E=     -403.6532663020 steps=  468 RMS= 0.82475E-03 Markov E=    -413.4309001     t=   676090.3
Qu     167391 E=     -396.8325358916 steps=  387 RMS= 0.90897E-03 Markov E=    -413.4309001     t=   676091.4
Qu     167392 E=     -407.2403670852 steps=  417 RMS= 0.96150E-03 Markov E=    -413.4309001     t=   676092.6
Qu     167393 E=     -398.7074376529 steps=  377 RMS= 0.85910E-03 Markov E=    -413.4309001     t=   676093.6
Qu     167394 E=     -398.2145091879 steps=  408 RMS= 0.95098E-03 Markov E=    -413.4309001     t=   676094.7
Qu     167395 E=     -388.3558070825 steps=  456 RMS= 0.99503E-03 Markov E=    -413.4309001     t=   676096.0
Qu     167396 E=     -407.2404022344 steps=  443 RMS= 0.98734E-03 Markov E=    -413.4309001     t=   676097.3
Qu     167397 E=     -413.4308922414 steps=  488 RMS= 0.80933E-03 Markov E=    -413.4309001     t=   676098.7
Qu     167398 E=     2801.6605006195 steps=  681 RMS= 0.69740E-03 Markov E=    -413.4308922     t=   676101.0
Qu     167399 E=     -413.4308670949 steps=  299 RMS= 0.96515E-03 Markov E=    -413.4308922     t=   676101.7
Qu     167400 E=     -402.0699851019 steps=  434 RMS= 0.98249E-03 Markov E=    -413.4308671     t=   676103.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     167401 E=     -402.4323812442 steps=  745 RMS= 0.96704E-03 Markov E=    -413.4308671     t=   676105.7
Qu     167402 E=     -413.4309016712 steps=  275 RMS= 0.87173E-03 Markov E=    -413.4308671     t=   676106.4
Qu     167403 E=     -410.3663305727 steps=  342 RMS= 0.93702E-03 Markov E=    -413.4309017     t=   676107.3
Qu     167404 E=     -403.2430156870 steps=  417 RMS= 0.96011E-03 Markov E=    -410.3663306     t=   676108.4
Qu     167405 E=     -401.9326565776 steps=  568 RMS= 0.98006E-03 Markov E=    -410.3663306     t=   676110.3
Qu     167406 E=     -405.8052865937 steps=  308 RMS= 0.95754E-03 Markov E=    -410.3663306     t=   676111.1
Qu     167407 E=     -388.1546325682 steps=  669 RMS= 0.96354E-03 Markov E=    -410.3663306     t=   676113.3
Qu     167408 E=     -410.3663397038 steps=  448 RMS= 0.87071E-03 Markov E=    -410.3663306     t=   676114.7
Qu     167409 E=     -410.3663410461 steps=  274 RMS= 0.74576E-03 Markov E=    -410.3663397     t=   676115.3
Qu     167410 E=     -403.4474384138 steps=  730 RMS= 0.58727E-03 Markov E=    -410.3663410     t=   676117.9
Qu     167411 E=     -396.2734753507 steps=  436 RMS= 0.89037E-03 Markov E=    -410.3663410     t=   676119.1
WARNING - Quench  167412  did not converge
Qu     167412 E=   971905.4799394978 steps=10000 RMS= 0.54099     Markov E=    -410.3663410     t=   676164.0
Qu     167413 E=     -403.4474402840 steps=  681 RMS= 0.84469E-03 Markov E=    -410.3663410     t=   676166.3
Qu     167414 E=     -410.3663321837 steps=  381 RMS= 0.93616E-03 Markov E=    -410.3663410     t=   676167.3
Qu     167415 E=     -394.1946648438 steps=  682 RMS= 0.88625E-03 Markov E=    -410.3663322     t=   676169.6
Qu     167416 E=     -399.8745220645 steps=  516 RMS= 0.99437E-03 Markov E=    -410.3663322     t=   676171.2
WARNING - Quench  167417  did not converge
Qu     167417 E=  1644860.6699920680 steps=10000 RMS= 0.64897     Markov E=    -410.3663322     t=   676216.0
Qu     167418 E=     -394.4858101979 steps=  447 RMS= 0.96779E-03 Markov E=    -410.3663322     t=   676217.4
Qu     167419 E=     -402.4424836268 steps=  661 RMS= 0.97620E-03 Markov E=    -410.3663322     t=   676219.6
Qu     167420 E=     -399.0559785756 steps=  338 RMS= 0.97985E-03 Markov E=    -410.3663322     t=   676220.4
Qu     167421 E=     -403.6580191222 steps=  885 RMS= 0.99258E-03 Markov E=    -410.3663322     t=   676223.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167422  did not converge
Qu     167422 E=   557945.1718624538 steps= 7474 RMS= 0.94671E-02 Markov E=    -410.3663322     t=   676258.7
Qu     167423 E=     -410.3663208626 steps=  347 RMS= 0.95137E-03 Markov E=    -410.3663322     t=   676259.6
Qu     167424 E=     -410.3663160664 steps=  292 RMS= 0.94041E-03 Markov E=    -410.3663209     t=   676260.4
Qu     167425 E=     -406.0554542222 steps=  374 RMS= 0.93855E-03 Markov E=    -410.3663161     t=   676261.4
Qu     167426 E=     -405.8456893063 steps=  329 RMS= 0.87010E-03 Markov E=    -410.3663161     t=   676262.2
Qu     167427 E=     -383.5872587272 steps=  695 RMS= 0.89139E-03 Markov E=    -410.3663161     t=   676264.7
Qu     167428 E=     -397.5152670593 steps=  461 RMS= 0.98625E-03 Markov E=    -410.3663161     t=   676266.0
Qu     167429 E=     -410.3663507768 steps=  326 RMS= 0.84393E-03 Markov E=    -410.3663161     t=   676266.9
Qu     167430 E=     -380.5805634445 steps=  485 RMS= 0.95278E-03 Markov E=    -410.3663508     t=   676268.3
Qu     167431 E=     -390.0588900852 steps=  389 RMS= 0.80070E-03 Markov E=    -410.3663508     t=   676269.4
Qu     167432 E=     -394.5314280230 steps=  656 RMS= 0.67097E-03 Markov E=    -410.3663508     t=   676271.6
Qu     167433 E=     -399.9939895384 steps=  400 RMS= 0.99213E-03 Markov E=    -410.3663508     t=   676272.8
Qu     167434 E=     -395.4439847857 steps=  364 RMS= 0.97872E-03 Markov E=    -410.3663508     t=   676273.7
Qu     167435 E=     -402.4594608474 steps=  465 RMS= 0.95771E-03 Markov E=    -410.3663508     t=   676275.1
Qu     167436 E=     -398.6503312840 steps=  384 RMS= 0.87989E-03 Markov E=    -410.3663508     t=   676276.1
Qu     167437 E=     -391.9128369919 steps=  688 RMS= 0.34694E-03 Markov E=    -410.3663508     t=   676278.5
Qu     167438 E=     -410.3663297513 steps=  318 RMS= 0.87572E-03 Markov E=    -410.3663508     t=   676279.3
Qu     167439 E=     -410.3662961692 steps=  253 RMS= 0.93490E-03 Markov E=    -410.3663298     t=   676279.9
Qu     167440 E=     -402.4425085207 steps=  612 RMS= 0.86620E-03 Markov E=    -410.3662962     t=   676281.9
Qu     167441 E=     -405.8456738051 steps=  299 RMS= 0.93724E-03 Markov E=    -410.3662962     t=   676282.6
Qu     167442 E=     -410.3663341477 steps=  331 RMS= 0.92034E-03 Markov E=    -410.3662962     t=   676283.5
Qu     167443 E=     -402.4425104810 steps=  472 RMS= 0.72467E-03 Markov E=    -410.3663341     t=   676284.9
Qu     167444 E=     -410.3663227307 steps=  341 RMS= 0.91065E-03 Markov E=    -410.3663341     t=   676285.8
Qu     167445 E=     -406.4488844129 steps=  609 RMS= 0.81968E-03 Markov E=    -410.3663227     t=   676287.8
Qu     167446 E=     -410.3663113721 steps=  307 RMS= 0.92882E-03 Markov E=    -410.3663227     t=   676288.6
Qu     167447 E=     -410.3663188102 steps=  286 RMS= 0.99185E-03 Markov E=    -410.3663114     t=   676289.3
Qu     167448 E=     -410.3663027941 steps=  307 RMS= 0.96198E-03 Markov E=    -410.3663188     t=   676290.1
Qu     167449 E=     -410.7733354841 steps=  354 RMS= 0.96762E-03 Markov E=    -410.3663028     t=   676291.0
Qu     167450 E=     -410.7733283450 steps=  302 RMS= 0.79255E-03 Markov E=    -410.7733355     t=   676291.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     167451 E=     -410.7733508802 steps=  367 RMS= 0.85899E-03 Markov E=    -410.7733283     t=   676292.8
Qu     167452 E=     -410.7733299700 steps=  425 RMS= 0.96902E-03 Markov E=    -410.7733509     t=   676294.0
Qu     167453 E=     -369.0121405392 steps=  950 RMS= 0.92723E-03 Markov E=    -410.7733300     t=   676297.5
Qu     167454 E=     -401.7364918067 steps=  360 RMS= 0.81490E-03 Markov E=    -410.7733300     t=   676298.4
Qu     167455 E=     -410.7733369205 steps=  323 RMS= 0.76774E-03 Markov E=    -410.7733300     t=   676299.3
Qu     167456 E=     -405.8052959053 steps=  331 RMS= 0.90367E-03 Markov E=    -410.7733369     t=   676300.1
Qu     167457 E=     -402.5361441958 steps=  544 RMS= 0.92702E-03 Markov E=    -410.7733369     t=   676301.8
Qu     167458 E=     -401.9785537271 steps=  390 RMS= 0.83524E-03 Markov E=    -410.7733369     t=   676302.9
Qu     167459 E=     -401.9211581044 steps=  345 RMS= 0.85508E-03 Markov E=    -410.7733369     t=   676303.8
Qu     167460 E=     -410.7733342412 steps=  327 RMS= 0.90150E-03 Markov E=    -410.7733369     t=   676304.7
Qu     167461 E=     -410.7733368749 steps=  492 RMS= 0.99630E-03 Markov E=    -410.7733342     t=   676306.2
Qu     167462 E=     -401.3748117597 steps=  411 RMS= 0.99060E-03 Markov E=    -410.7733369     t=   676307.3
Qu     167463 E=     -400.0323806591 steps=  599 RMS= 0.93065E-03 Markov E=    -410.7733369     t=   676309.3
Qu     167464 E=     -410.3663146810 steps=  320 RMS= 0.89008E-03 Markov E=    -410.7733369     t=   676310.1
Qu     167465 E=     -402.8654170855 steps=  371 RMS= 0.91237E-03 Markov E=    -410.3663147     t=   676311.1
Qu     167466 E=     -406.0554688234 steps=  421 RMS= 0.95448E-03 Markov E=    -410.3663147     t=   676312.3
Qu     167467 E=     -382.3889300637 steps=  433 RMS= 0.82949E-03 Markov E=    -410.3663147     t=   676313.5
Qu     167468 E=     -395.9768509354 steps=  793 RMS= 0.75074E-03 Markov E=    -410.3663147     t=   676316.4
Qu     167469 E=     -402.4424849677 steps=  477 RMS= 0.70468E-03 Markov E=    -410.3663147     t=   676317.8
Qu     167470 E=     -391.9128231527 steps=  529 RMS= 0.58864E-03 Markov E=    -410.3663147     t=   676319.4
Qu     167471 E=     -406.0554629865 steps=  455 RMS= 0.97809E-03 Markov E=    -410.3663147     t=   676320.8
Qu     167472 E=     -399.8671042286 steps=  453 RMS= 0.96951E-03 Markov E=    -410.3663147     t=   676322.1
Qu     167473 E=     -394.1885998607 steps=  696 RMS= 0.87574E-03 Markov E=    -410.3663147     t=   676324.4
Qu     167474 E=     -402.8653977540 steps=  353 RMS= 0.91309E-03 Markov E=    -410.3663147     t=   676325.3
Qu     167475 E=     -401.1574462795 steps=  336 RMS= 0.81566E-03 Markov E=    -410.3663147     t=   676326.2
Qu     167476 E=     -403.2430463342 steps=  455 RMS= 0.77185E-03 Markov E=    -410.3663147     t=   676327.6
Qu     167477 E=     -410.3663176762 steps=  398 RMS= 0.81183E-03 Markov E=    -410.3663147     t=   676328.7
Qu     167478 E=     -406.9494106574 steps=  383 RMS= 0.98385E-03 Markov E=    -410.3663177     t=   676329.7
Qu     167479 E=     -402.4392712938 steps=  727 RMS= 0.69015E-03 Markov E=    -410.3663177     t=   676332.2
Qu     167480 E=     -399.9978939985 steps=  357 RMS= 0.90436E-03 Markov E=    -410.3663177     t=   676333.2
Qu     167481 E=     -405.8456694018 steps=  348 RMS= 0.94060E-03 Markov E=    -410.3663177     t=   676334.1
Qu     167482 E=     -401.9625287618 steps=  382 RMS= 0.93377E-03 Markov E=    -410.3663177     t=   676335.1
Qu     167483 E=     -406.9494233072 steps=  391 RMS= 0.97510E-03 Markov E=    -410.3663177     t=   676336.2
Qu     167484 E=     -401.1759571275 steps=  390 RMS= 0.91185E-03 Markov E=    -410.3663177     t=   676337.3
Qu     167485 E=     -399.8671054316 steps=  333 RMS= 0.92328E-03 Markov E=    -410.3663177     t=   676338.1
Qu     167486 E=     -402.8981328920 steps=  419 RMS= 0.97354E-03 Markov E=    -410.3663177     t=   676339.3
Qu     167487 E=     -410.3662969249 steps=  323 RMS= 0.99342E-03 Markov E=    -410.3663177     t=   676340.1
Qu     167488 E=     -382.7000258296 steps=  501 RMS= 0.86094E-03 Markov E=    -410.3662969     t=   676341.7
Qu     167489 E=     -413.4308906796 steps=  383 RMS= 0.96279E-03 Markov E=    -410.3662969     t=   676342.7
Qu     167490 E=     -403.7288734700 steps=  359 RMS= 0.86109E-03 Markov E=    -413.4308907     t=   676343.7
Qu     167491 E=     -413.4308691996 steps=  314 RMS= 0.92568E-03 Markov E=    -413.4308907     t=   676344.5
Qu     167492 E=     -401.7853776230 steps=  421 RMS= 0.99501E-03 Markov E=    -413.4308692     t=   676345.7
Qu     167493 E=     -405.8456979824 steps=  333 RMS= 0.86545E-03 Markov E=    -413.4308692     t=   676346.6
Qu     167494 E=     2966.8262956523 steps=  530 RMS= 0.91119E-03 Markov E=    -413.4308692     t=   676348.2
Qu     167495 E=     -405.2659346643 steps=  372 RMS= 0.96520E-03 Markov E=    -413.4308692     t=   676349.2
Qu     167496 E=     -403.5619875260 steps=  475 RMS= 0.96938E-03 Markov E=    -413.4308692     t=   676350.6
Qu     167497 E=     -403.8624342122 steps=  314 RMS= 0.81732E-03 Markov E=    -413.4308692     t=   676351.4
Qu     167498 E=     -403.1052435203 steps=  380 RMS= 0.94619E-03 Markov E=    -413.4308692     t=   676352.5
Qu     167499 E=     -413.4308717987 steps=  257 RMS= 0.86468E-03 Markov E=    -413.4308692     t=   676353.1
Qu     167500 E=     -402.8072032686 steps=  481 RMS= 0.99910E-03 Markov E=    -413.4308718     t=   676354.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     167501 E=     -407.2403876295 steps=  429 RMS= 0.95923E-03 Markov E=    -413.4308718     t=   676355.8
Qu     167502 E=     -394.6365399656 steps=  493 RMS= 0.90558E-03 Markov E=    -413.4308718     t=   676357.3
Qu     167503 E=     -403.5808602018 steps=  728 RMS= 0.78506E-03 Markov E=    -413.4308718     t=   676359.8
Qu     167504 E=     -413.4308621676 steps=  417 RMS= 0.99240E-03 Markov E=    -413.4308718     t=   676361.0
Qu     167505 E=     -397.3592831006 steps=  487 RMS= 0.87948E-03 Markov E=    -413.4308622     t=   676362.4
Qu     167506 E=     -403.3524614233 steps=  373 RMS= 0.94199E-03 Markov E=    -413.4308622     t=   676363.4
Qu     167507 E=     -403.6532691285 steps=  510 RMS= 0.86530E-03 Markov E=    -413.4308622     t=   676365.0
Qu     167508 E=     -403.7288567248 steps=  329 RMS= 0.96832E-03 Markov E=    -413.4308622     t=   676365.8
Qu     167509 E=     -403.5619790545 steps=  495 RMS= 0.89217E-03 Markov E=    -413.4308622     t=   676367.3
Qu     167510 E=     -413.4308663350 steps=  311 RMS= 0.95877E-03 Markov E=    -413.4308622     t=   676368.1
Qu     167511 E=   160036.7132535288 steps= 3875 RMS= 0.91083E-03 Markov E=    -413.4308663     t=   676385.1
Qu     167512 E=     -402.2660014544 steps=  571 RMS= 0.93030E-03 Markov E=    -413.4308663     t=   676386.9
Qu     167513 E=     -411.3529681585 steps=  326 RMS= 0.91789E-03 Markov E=    -413.4308663     t=   676387.7
Qu     167514 E=     -403.9238028032 steps=  699 RMS= 0.98563E-03 Markov E=    -413.4308663     t=   676390.2
Qu     167515 E=     -404.7192165098 steps=  751 RMS= 0.98823E-03 Markov E=    -413.4308663     t=   676392.8
Qu     167516 E=     -405.6688741830 steps=  396 RMS= 0.93327E-03 Markov E=    -413.4308663     t=   676393.9
WARNING - Quench  167517  did not converge
Qu     167517 E=   940257.9079372328 steps=10000 RMS=  15.878     Markov E=    -413.4308663     t=   676439.2
Qu     167518 E=     -409.7215277254 steps=  372 RMS= 0.82632E-03 Markov E=    -413.4308663     t=   676440.2
Qu     167519 E=     -413.4308667303 steps=  298 RMS= 0.99352E-03 Markov E=    -413.4308663     t=   676440.9
Qu     167520 E=     -379.4348516536 steps=  606 RMS= 0.98913E-03 Markov E=    -413.4308667     t=   676442.9
Qu     167521 E=     -395.1814884920 steps=  651 RMS= 0.94739E-03 Markov E=    -413.4308667     t=   676445.1
Qu     167522 E=     -387.2328497602 steps=  617 RMS= 0.97236E-03 Markov E=    -413.4308667     t=   676447.1
Qu     167523 E=     -402.4775860653 steps=  401 RMS= 0.91457E-03 Markov E=    -413.4308667     t=   676448.2
Qu     167524 E=     -388.5791136293 steps=  416 RMS= 0.83208E-03 Markov E=    -413.4308667     t=   676449.4
Qu     167525 E=     -402.0699846827 steps=  312 RMS= 0.87372E-03 Markov E=    -413.4308667     t=   676450.2
Qu     167526 E=     -401.3434783422 steps=  708 RMS= 0.86228E-03 Markov E=    -413.4308667     t=   676452.7
Qu     167527 E=     -407.2403868040 steps=  377 RMS= 0.87063E-03 Markov E=    -413.4308667     t=   676453.7
Qu     167528 E=     -413.4308894953 steps=  366 RMS= 0.97644E-03 Markov E=    -413.4308667     t=   676454.7
Qu     167529 E=     -402.1264552912 steps=  403 RMS= 0.80651E-03 Markov E=    -413.4308895     t=   676455.8
Qu     167530 E=     -403.6532728647 steps=  394 RMS= 0.91895E-03 Markov E=    -413.4308895     t=   676456.9
Qu     167531 E=     -409.7215231747 steps=  340 RMS= 0.80589E-03 Markov E=    -413.4308895     t=   676457.7
Qu     167532 E=     -403.9238315563 steps=  328 RMS= 0.81359E-03 Markov E=    -413.4308895     t=   676458.6
Qu     167533 E=     -405.1717149267 steps=  422 RMS= 0.80700E-03 Markov E=    -413.4308895     t=   676459.8
Qu     167534 E=     -413.4308352526 steps=  283 RMS= 0.92253E-03 Markov E=    -413.4308895     t=   676460.5
Qu     167535 E=     -407.2403953811 steps=  559 RMS= 0.76713E-03 Markov E=    -413.4308353     t=   676462.3
Qu     167536 E=     -404.7192320672 steps=  710 RMS= 0.82304E-03 Markov E=    -413.4308353     t=   676464.7
Qu     167537 E=     -403.5619549299 steps=  655 RMS= 0.93024E-03 Markov E=    -413.4308353     t=   676466.9
Qu     167538 E=     -399.2802885721 steps=  472 RMS= 0.84180E-03 Markov E=    -413.4308353     t=   676468.3
Qu     167539 E=     -389.6682026046 steps=  565 RMS= 0.95840E-03 Markov E=    -413.4308353     t=   676470.1
Qu     167540 E=     -403.5619633383 steps=  417 RMS= 0.97064E-03 Markov E=    -413.4308353     t=   676471.2
Qu     167541 E=     -403.5619750836 steps=  511 RMS= 0.95992E-03 Markov E=    -413.4308353     t=   676472.8
Qu     167542 E=     -385.5938163227 steps=  458 RMS= 0.86154E-03 Markov E=    -413.4308353     t=   676474.1
Qu     167543 E=     -403.9172022570 steps=  309 RMS= 0.94783E-03 Markov E=    -413.4308353     t=   676474.9
Qu     167544 E=     -405.7506889686 steps=  448 RMS= 0.98297E-03 Markov E=    -413.4308353     t=   676476.3
Qu     167545 E=     -413.4308753236 steps=  330 RMS= 0.93146E-03 Markov E=    -413.4308353     t=   676477.1
Qu     167546 E=     -413.4308678601 steps=  273 RMS= 0.86071E-03 Markov E=    -413.4308753     t=   676477.8
Qu     167547 E=     -402.4775700849 steps=  347 RMS= 0.78672E-03 Markov E=    -413.4308679     t=   676478.7
Qu     167548 E=     -413.4309024528 steps=  387 RMS= 0.85692E-03 Markov E=    -413.4308679     t=   676479.7
Qu     167549 E=     -402.0699959462 steps=  579 RMS= 0.61493E-03 Markov E=    -413.4309025     t=   676481.6
Qu     167550 E=     -384.7416261237 steps=  680 RMS= 0.96270E-03 Markov E=    -413.4309025     t=   676484.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     167551 E=     -403.5619570267 steps=  413 RMS= 0.91439E-03 Markov E=    -413.4309025     t=   676485.1
Qu     167552 E=     -404.7192021752 steps=  681 RMS= 0.79679E-03 Markov E=    -413.4309025     t=   676487.4
Qu     167553 E=     -402.0699896346 steps=  341 RMS= 0.89419E-03 Markov E=    -413.4309025     t=   676488.3
Qu     167554 E=     -390.7609522259 steps=  968 RMS= 0.73748E-03 Markov E=    -413.4309025     t=   676491.8
Qu     167555 E=     -393.1981676652 steps=  407 RMS= 0.97115E-03 Markov E=    -413.4309025     t=   676493.0
Qu     167556 E=     -403.9172056482 steps=  422 RMS= 0.76772E-03 Markov E=    -413.4309025     t=   676494.2
Qu     167557 E=     -413.4308431991 steps=  309 RMS= 0.90100E-03 Markov E=    -413.4309025     t=   676494.9
Qu     167558 E=     -407.1341714055 steps=  428 RMS= 0.83600E-03 Markov E=    -413.4308432     t=   676496.2
Qu     167559 E=     -411.3529562729 steps=  333 RMS= 0.88720E-03 Markov E=    -413.4308432     t=   676497.0
Qu     167560 E=     -404.4271363736 steps=  392 RMS= 0.97134E-03 Markov E=    -413.4308432     t=   676498.1
Qu     167561 E=     -403.8624450921 steps=  353 RMS= 0.91636E-03 Markov E=    -413.4308432     t=   676499.1
Qu     167562 E=     -403.7288682024 steps=  340 RMS= 0.95787E-03 Markov E=    -413.4308432     t=   676499.9
Qu     167563 E=     -413.4308866791 steps=  332 RMS= 0.94778E-03 Markov E=    -413.4308432     t=   676500.8
Qu     167564 E=     -402.4775811672 steps=  379 RMS= 0.94002E-03 Markov E=    -413.4308867     t=   676501.8
Qu     167565 E=     -405.1717305758 steps=  449 RMS= 0.93519E-03 Markov E=    -413.4308867     t=   676503.2
Qu     167566 E=     -399.8402419727 steps=  510 RMS= 0.81155E-03 Markov E=    -413.4308867     t=   676504.7
Qu     167567 E=     -382.6836142736 steps=  783 RMS= 0.94547E-03 Markov E=    -413.4308867     t=   676507.5
Qu     167568 E=     -411.3529684864 steps=  327 RMS= 0.93040E-03 Markov E=    -413.4308867     t=   676508.3
Qu     167569 E=     -403.2973386376 steps=  421 RMS= 0.96701E-03 Markov E=    -411.3529685     t=   676509.5
Qu     167570 E=     -391.5942515736 steps=  485 RMS= 0.97310E-03 Markov E=    -411.3529685     t=   676511.0
Qu     167571 E=     -404.2762095673 steps=  662 RMS= 0.83311E-03 Markov E=    -411.3529685     t=   676513.2
Qu     167572 E=     -403.2972764967 steps=  434 RMS= 0.96495E-03 Markov E=    -411.3529685     t=   676514.5
Qu     167573 E=     -394.5426423439 steps= 1135 RMS= 0.99036E-03 Markov E=    -411.3529685     t=   676518.8
Qu     167574 E=     -411.3529514770 steps=  298 RMS= 0.98192E-03 Markov E=    -411.3529685     t=   676519.5
Qu     167575 E=     -402.8071980515 steps=  418 RMS= 0.84170E-03 Markov E=    -411.3529515     t=   676520.7
Qu     167576 E=     -406.5223602094 steps=  371 RMS= 0.84275E-03 Markov E=    -411.3529515     t=   676521.7
Qu     167577 E=     -411.3529663877 steps=  387 RMS= 0.92868E-03 Markov E=    -411.3529515     t=   676522.8
Qu     167578 E=     -411.3529420652 steps=  309 RMS= 0.83321E-03 Markov E=    -411.3529664     t=   676523.5
Qu     167579 E=     -406.9148147531 steps=  340 RMS= 0.78024E-03 Markov E=    -411.3529421     t=   676524.4
Qu     167580 E=     -400.9656700016 steps=  381 RMS= 0.94885E-03 Markov E=    -411.3529421     t=   676525.5
Qu     167581 E=     -385.7997915747 steps=  510 RMS= 0.89899E-03 Markov E=    -411.3529421     t=   676527.0
Qu     167582 E=     -402.4775852219 steps=  378 RMS= 0.75680E-03 Markov E=    -411.3529421     t=   676528.1
Qu     167583 E=     -404.1376935652 steps=  373 RMS= 0.95547E-03 Markov E=    -411.3529421     t=   676529.1
Qu     167584 E=     -406.9148285620 steps=  412 RMS= 0.92080E-03 Markov E=    -411.3529421     t=   676530.2
Qu     167585 E=     -411.3529586328 steps=  284 RMS= 0.97358E-03 Markov E=    -411.3529421     t=   676530.9
Qu     167586 E=     -413.4308941969 steps=  322 RMS= 0.77929E-03 Markov E=    -411.3529586     t=   676531.7
Qu     167587 E=     -413.4308848320 steps=  312 RMS= 0.98026E-03 Markov E=    -413.4308942     t=   676532.5
Qu     167588 E=     -413.4308573997 steps=  311 RMS= 0.99462E-03 Markov E=    -413.4308848     t=   676533.3
Qu     167589 E=     -403.6532590580 steps=  375 RMS= 0.91838E-03 Markov E=    -413.4308574     t=   676534.3
Qu     167590 E=     -413.4308785837 steps=  323 RMS= 0.94286E-03 Markov E=    -413.4308574     t=   676535.2
Qu     167591 E=     -409.7215222850 steps=  302 RMS= 0.90446E-03 Markov E=    -413.4308786     t=   676535.9
Qu     167592 E=     -405.1717202122 steps=  422 RMS= 0.80255E-03 Markov E=    -413.4308786     t=   676537.1
Qu     167593 E=     -405.1717221661 steps=  340 RMS= 0.87073E-03 Markov E=    -413.4308786     t=   676538.0
Qu     167594 E=     -386.2999824044 steps=  413 RMS= 0.88565E-03 Markov E=    -413.4308786     t=   676539.2
Qu     167595 E=     -403.1177568463 steps=  461 RMS= 0.92263E-03 Markov E=    -413.4308786     t=   676540.5
Qu     167596 E=     -403.2505152483 steps=  455 RMS= 0.86674E-03 Markov E=    -413.4308786     t=   676541.9
Qu     167597 E=     -392.3296156423 steps=  737 RMS= 0.99606E-03 Markov E=    -413.4308786     t=   676544.5
Qu     167598 E=     -405.6688616915 steps=  349 RMS= 0.95624E-03 Markov E=    -413.4308786     t=   676545.4
Qu     167599 E=     -397.8709574345 steps=  375 RMS= 0.89632E-03 Markov E=    -413.4308786     t=   676546.4
Qu     167600 E=     -413.4308496684 steps=  350 RMS= 0.88695E-03 Markov E=    -413.4308786     t=   676547.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     167601 E=     -413.4308581118 steps=  289 RMS= 0.93530E-03 Markov E=    -413.4308497     t=   676548.2
Qu     167602 E=     -395.7233517688 steps=  398 RMS= 0.80126E-03 Markov E=    -413.4308581     t=   676549.3
Qu     167603 E=     -403.2477712041 steps=  476 RMS= 0.83851E-03 Markov E=    -413.4308581     t=   676550.7
Qu     167604 E=     -399.2802981210 steps=  655 RMS= 0.99495E-03 Markov E=    -413.4308581     t=   676552.9
Qu     167605 E=     -413.4308839046 steps=  322 RMS= 0.81153E-03 Markov E=    -413.4308581     t=   676553.7
Qu     167606 E=     -405.1717407060 steps=  414 RMS= 0.85719E-03 Markov E=    -413.4308839     t=   676554.9
Qu     167607 E=     -413.4308952354 steps=  345 RMS= 0.98050E-03 Markov E=    -413.4308839     t=   676555.8
Qu     167608 E=     -413.4308938128 steps=  325 RMS= 0.99304E-03 Markov E=    -413.4308952     t=   676556.6
Qu     167609 E=     -409.7215203932 steps=  331 RMS= 0.94471E-03 Markov E=    -413.4308938     t=   676557.5
Qu     167610 E=     -402.0699735245 steps=  337 RMS= 0.98995E-03 Markov E=    -413.4308938     t=   676558.4
Qu     167611 E=     -403.7288755618 steps=  334 RMS= 0.87501E-03 Markov E=    -413.4308938     t=   676559.3
Qu     167612 E=     -397.2307380801 steps=  547 RMS= 0.93660E-03 Markov E=    -413.4308938     t=   676561.0
Qu     167613 E=     -409.7214961083 steps=  359 RMS= 0.98688E-03 Markov E=    -413.4308938     t=   676561.9
Qu     167614 E=     -397.2186276102 steps=  874 RMS= 0.82536E-03 Markov E=    -413.4308938     t=   676565.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167615  did not converge
Qu     167615 E=   407363.9649462853 steps= 6208 RMS= 0.54929E-02 Markov E=    -413.4308938     t=   676593.1
Qu     167616 E=     -403.5619948795 steps=  587 RMS= 0.76589E-03 Markov E=    -413.4308938     t=   676595.0
Qu     167617 E=     -402.1235572963 steps=  760 RMS= 0.66100E-03 Markov E=    -413.4308938     t=   676597.7
Qu     167618 E=     -413.4308765107 steps=  315 RMS= 0.97330E-03 Markov E=    -413.4308938     t=   676598.5
Qu     167619 E=     -402.1264411838 steps=  411 RMS= 0.98993E-03 Markov E=    -413.4308765     t=   676599.7
Qu     167620 E=     -411.3529860961 steps=  401 RMS= 0.61438E-03 Markov E=    -413.4308765     t=   676600.8
Qu     167621 E=     -382.6663432020 steps=  858 RMS= 0.83370E-03 Markov E=    -411.3529861     t=   676603.9
Qu     167622 E=     -404.1376687027 steps=  349 RMS= 0.86130E-03 Markov E=    -411.3529861     t=   676604.8
Qu     167623 E=     -404.1968286426 steps=  571 RMS= 0.95006E-03 Markov E=    -411.3529861     t=   676606.6
Qu     167624 E=     -406.9148191896 steps=  396 RMS= 0.90342E-03 Markov E=    -411.3529861     t=   676607.7
Qu     167625 E=     -402.3248654593 steps=  365 RMS= 0.93919E-03 Markov E=    -411.3529861     t=   676608.7
Qu     167626 E=     -411.3529321790 steps=  309 RMS= 0.78765E-03 Markov E=    -411.3529861     t=   676609.5
Qu     167627 E=     -404.2495972147 steps=  353 RMS= 0.97555E-03 Markov E=    -411.3529322     t=   676610.4
Qu     167628 E=     -389.2149812599 steps=  533 RMS= 0.98633E-03 Markov E=    -411.3529322     t=   676612.1
Qu     167629 E=     -411.3529627309 steps=  263 RMS= 0.91137E-03 Markov E=    -411.3529322     t=   676612.7
Qu     167630 E=     -400.9656714750 steps=  389 RMS= 0.98258E-03 Markov E=    -411.3529627     t=   676613.8
Qu     167631 E=     -411.3529644552 steps=  319 RMS= 0.87607E-03 Markov E=    -411.3529627     t=   676614.6
Qu     167632 E=     -400.3753758464 steps=  389 RMS= 0.80407E-03 Markov E=    -411.3529645     t=   676615.7
Qu     167633 E=     -405.4756426874 steps=  434 RMS= 0.87039E-03 Markov E=    -411.3529645     t=   676616.9
Qu     167634 E=     -403.2973530382 steps=  472 RMS= 0.82405E-03 Markov E=    -411.3529645     t=   676618.3
Qu     167635 E=     -411.3529587309 steps=  299 RMS= 0.85466E-03 Markov E=    -411.3529645     t=   676619.1
Qu     167636 E=     -413.4308664880 steps=  314 RMS= 0.96984E-03 Markov E=    -411.3529587     t=   676619.9
Qu     167637 E=     -400.1500573702 steps=  355 RMS= 0.76336E-03 Markov E=    -413.4308665     t=   676620.8
Qu     167638 E=     -396.3041285338 steps=  786 RMS= 0.91463E-03 Markov E=    -413.4308665     t=   676623.6
Qu     167639 E=     -403.5619711938 steps=  489 RMS= 0.94924E-03 Markov E=    -413.4308665     t=   676625.1
Qu     167640 E=     -403.9238218129 steps=  368 RMS= 0.98295E-03 Markov E=    -413.4308665     t=   676626.1
Qu     167641 E=     -409.7215190736 steps=  337 RMS= 0.89585E-03 Markov E=    -413.4308665     t=   676627.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167642  did not converge
Qu     167642 E=   919923.9770370579 steps= 8047 RMS= 0.91566E-02 Markov E=    -413.4308665     t=   676662.5
Qu     167643 E=     -404.3795941170 steps=  885 RMS= 0.70730E-03 Markov E=    -413.4308665     t=   676665.8
Qu     167644 E=     -403.6532085248 steps=  388 RMS= 0.93299E-03 Markov E=    -413.4308665     t=   676666.8
Qu     167645 E=     -400.6651140097 steps=  359 RMS= 0.96474E-03 Markov E=    -413.4308665     t=   676667.8
Qu     167646 E=     -405.1717158405 steps=  390 RMS= 0.99137E-03 Markov E=    -413.4308665     t=   676668.9
Qu     167647 E=     -396.0172388919 steps=  393 RMS= 0.98370E-03 Markov E=    -413.4308665     t=   676670.0
Qu     167648 E=     -403.2505303247 steps=  410 RMS= 0.88710E-03 Markov E=    -413.4308665     t=   676671.1
Qu     167649 E=     -409.7215189190 steps=  306 RMS= 0.66212E-03 Markov E=    -413.4308665     t=   676671.9
Qu     167650 E=     -403.8624122582 steps=  315 RMS= 0.98064E-03 Markov E=    -413.4308665     t=   676672.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167651  did not converge
Qu     167651 E=   407360.1512906984 steps= 6758 RMS= 0.38049E-02 Markov E=    -413.4308665     t=   676703.2
Qu     167652 E=     -403.9238213042 steps=  402 RMS= 0.99938E-03 Markov E=    -413.4308665     t=   676704.3
Qu     167653 E=     -413.4308567839 steps=  297 RMS= 0.98963E-03 Markov E=    -413.4308665     t=   676705.1
Qu     167654 E=     -413.4308824761 steps=  354 RMS= 0.88596E-03 Markov E=    -413.4308568     t=   676706.0
Qu     167655 E=     -407.2403883511 steps=  385 RMS= 0.97144E-03 Markov E=    -413.4308825     t=   676707.1
Qu     167656 E=     -405.8456953231 steps=  384 RMS= 0.96906E-03 Markov E=    -413.4308825     t=   676708.1
Qu     167657 E=     -413.4309012121 steps=  326 RMS= 0.80943E-03 Markov E=    -413.4308825     t=   676709.0
Qu     167658 E=     -413.4308851506 steps=  365 RMS= 0.89543E-03 Markov E=    -413.4309012     t=   676710.0
Qu     167659 E=     -409.7215310914 steps=  348 RMS= 0.89019E-03 Markov E=    -413.4308852     t=   676710.9
Qu     167660 E=     -402.0699761434 steps=  331 RMS= 0.91201E-03 Markov E=    -413.4308852     t=   676711.8
Qu     167661 E=     -403.2505352502 steps=  343 RMS= 0.75085E-03 Markov E=    -413.4308852     t=   676712.7
Qu     167662 E=     -366.9158053582 steps=  400 RMS= 0.92740E-03 Markov E=    -413.4308852     t=   676713.8
Qu     167663 E=     -402.0699524623 steps=  307 RMS= 0.75046E-03 Markov E=    -413.4308852     t=   676714.5
Qu     167664 E=     -403.5619635322 steps=  472 RMS= 0.98720E-03 Markov E=    -413.4308852     t=   676715.9
Qu     167665 E=     -400.6651148756 steps=  319 RMS= 0.77805E-03 Markov E=    -413.4308852     t=   676716.7
Qu     167666 E=     -403.9171975804 steps=  333 RMS= 0.95421E-03 Markov E=    -413.4308852     t=   676717.6
Qu     167667 E=     -403.6532723553 steps=  421 RMS= 0.82780E-03 Markov E=    -413.4308852     t=   676718.9
Qu     167668 E=     -383.0686146065 steps=  582 RMS= 0.81644E-03 Markov E=    -413.4308852     t=   676720.8
Qu     167669 E=     -413.4309072666 steps=  355 RMS= 0.63095E-03 Markov E=    -413.4308852     t=   676721.7
Qu     167670 E=     -406.5221752992 steps=  356 RMS= 0.99074E-03 Markov E=    -413.4309073     t=   676722.7
Qu     167671 E=     -409.7214924891 steps=  319 RMS= 0.93983E-03 Markov E=    -413.4309073     t=   676723.5
Qu     167672 E=     -413.4308573383 steps=  313 RMS= 0.87299E-03 Markov E=    -413.4309073     t=   676724.3
Qu     167673 E=     2103.2997359128 steps=  690 RMS= 0.99269E-03 Markov E=    -413.4308573     t=   676726.6
Qu     167674 E=     -405.6413917358 steps=  374 RMS= 0.97187E-03 Markov E=    -413.4308573     t=   676727.6
Qu     167675 E=     -407.2404109803 steps=  374 RMS= 0.85561E-03 Markov E=    -413.4308573     t=   676728.6
Qu     167676 E=     -409.7215220345 steps=  317 RMS= 0.92821E-03 Markov E=    -413.4308573     t=   676729.5
Qu     167677 E=     -403.9238330995 steps=  384 RMS= 0.92242E-03 Markov E=    -413.4308573     t=   676730.5
Qu     167678 E=     -407.2403990840 steps=  367 RMS= 0.93271E-03 Markov E=    -413.4308573     t=   676731.5
Qu     167679 E=     -407.2404074502 steps=  442 RMS= 0.89544E-03 Markov E=    -413.4308573     t=   676732.7
Qu     167680 E=     -400.6651279895 steps=  501 RMS= 0.95397E-03 Markov E=    -413.4308573     t=   676734.3
Qu     167681 E=     -407.2404012077 steps=  397 RMS= 0.83911E-03 Markov E=    -413.4308573     t=   676735.4
Qu     167682 E=     -397.8609896234 steps=  668 RMS= 0.95930E-03 Markov E=    -413.4308573     t=   676737.6
Qu     167683 E=     -413.4308625697 steps=  295 RMS= 0.95325E-03 Markov E=    -413.4308573     t=   676738.3
Qu     167684 E=     -413.4309059793 steps=  479 RMS= 0.71574E-03 Markov E=    -413.4308626     t=   676739.8
Qu     167685 E=     -402.0699669017 steps=  545 RMS= 0.86724E-03 Markov E=    -413.4309060     t=   676741.5
Qu     167686 E=     -405.8456980877 steps=  327 RMS= 0.86138E-03 Markov E=    -413.4309060     t=   676742.4
Qu     167687 E=     -411.3529437898 steps=  409 RMS= 0.85536E-03 Markov E=    -413.4309060     t=   676743.5
Qu     167688 E=     -400.6247399257 steps=  411 RMS= 0.79788E-03 Markov E=    -413.4309060     t=   676744.7
Qu     167689 E=     -400.4753373096 steps=  317 RMS= 0.98456E-03 Markov E=    -413.4309060     t=   676745.5
Qu     167690 E=     -413.4308859582 steps=  320 RMS= 0.94897E-03 Markov E=    -413.4309060     t=   676746.4
Qu     167691 E=     -396.2635824765 steps=  432 RMS= 0.99695E-03 Markov E=    -413.4308860     t=   676747.6
Qu     167692 E=     -409.7214897224 steps=  318 RMS= 0.93241E-03 Markov E=    -413.4308860     t=   676748.4
Qu     167693 E=     -393.3258208189 steps=  571 RMS= 0.93016E-03 Markov E=    -413.4308860     t=   676750.3
Qu     167694 E=     -413.4309012357 steps=  394 RMS= 0.68570E-03 Markov E=    -413.4308860     t=   676751.4
Qu     167695 E=     -403.8624320352 steps=  329 RMS= 0.88561E-03 Markov E=    -413.4309012     t=   676752.2
Qu     167696 E=     -407.2403890064 steps=  371 RMS= 0.99933E-03 Markov E=    -413.4309012     t=   676753.2
Qu     167697 E=     -413.4308989298 steps=  319 RMS= 0.82274E-03 Markov E=    -413.4309012     t=   676754.0
Qu     167698 E=     -402.7795230740 steps=  428 RMS= 0.96530E-03 Markov E=    -413.4308989     t=   676755.2
Qu     167699 E=     -395.8194792479 steps=  484 RMS= 0.97762E-03 Markov E=    -413.4308989     t=   676756.7
Qu     167700 E=     -402.0699828523 steps=  329 RMS= 0.86411E-03 Markov E=    -413.4308989     t=   676757.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     167701 E=     -413.4308899861 steps=  326 RMS= 0.89470E-03 Markov E=    -413.4308989     t=   676758.6
Qu     167702 E=     -398.7074201618 steps=  336 RMS= 0.94044E-03 Markov E=    -413.4308900     t=   676759.5
Qu     167703 E=     -403.6532471559 steps=  492 RMS= 0.92556E-03 Markov E=    -413.4308900     t=   676761.2
Qu     167704 E=     -403.9238189847 steps=  361 RMS= 0.95783E-03 Markov E=    -413.4308900     t=   676762.3
Qu     167705 E=     -381.8463607613 steps=  503 RMS= 0.90999E-03 Markov E=    -413.4308900     t=   676764.0
Qu     167706 E=     -401.1364401309 steps=  426 RMS= 0.98224E-03 Markov E=    -413.4308900     t=   676765.4
Qu     167707 E=     -413.4309073609 steps=  289 RMS= 0.87877E-03 Markov E=    -413.4308900     t=   676766.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167708  did not converge
Qu     167708 E=   407357.8347413872 steps= 4606 RMS= 0.24741E-02 Markov E=    -413.4309074     t=   676791.6
Qu     167709 E=     -413.4309028132 steps=  293 RMS= 0.96984E-03 Markov E=    -413.4309074     t=   676792.3
Qu     167710 E=     -407.2403828158 steps=  374 RMS= 0.87991E-03 Markov E=    -413.4309028     t=   676793.4
Qu     167711 E=     -407.2403920491 steps=  368 RMS= 0.96167E-03 Markov E=    -413.4309028     t=   676794.5
Qu     167712 E=     -413.4309035175 steps=  315 RMS= 0.81738E-03 Markov E=    -413.4309028     t=   676795.4
Qu     167713 E=     -405.6688627910 steps=  303 RMS= 0.94676E-03 Markov E=    -413.4309035     t=   676796.2
Qu     167714 E=     -413.4308725298 steps=  303 RMS= 0.99215E-03 Markov E=    -413.4309035     t=   676797.0
Qu     167715 E=     -402.3759846017 steps=  603 RMS= 0.89499E-03 Markov E=    -413.4308725     t=   676799.3
Qu     167716 E=     -404.7417506637 steps=  742 RMS= 0.90537E-03 Markov E=    -413.4308725     t=   676802.4
Qu     167717 E=     -402.0699897120 steps=  413 RMS= 0.97051E-03 Markov E=    -413.4308725     t=   676803.7
Qu     167718 E=     -413.4308922453 steps=  394 RMS= 0.89231E-03 Markov E=    -413.4308725     t=   676804.9
Qu     167719 E=     -401.6608524737 steps=  765 RMS= 0.97071E-03 Markov E=    -413.4308922     t=   676808.1
Qu     167720 E=     -402.4775530913 steps=  338 RMS= 0.89138E-03 Markov E=    -413.4308922     t=   676809.0
Qu     167721 E=     -413.4308496151 steps=  303 RMS= 0.78862E-03 Markov E=    -413.4308922     t=   676809.9
Qu     167722 E=     -404.7194618845 steps=  834 RMS= 0.75096E-03 Markov E=    -413.4308496     t=   676813.3
Qu     167723 E=     -413.4308919221 steps=  392 RMS= 0.94676E-03 Markov E=    -413.4308496     t=   676814.5
Qu     167724 E=     -407.1341581638 steps=  451 RMS= 0.93311E-03 Markov E=    -413.4308919     t=   676816.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167725  did not converge
Qu     167725 E=      996.5543170982 steps=   85 RMS=  35.191     Markov E=    -413.4308919     t=   676816.7
TRP   2 in SEG  1 has failed the amide bond check with angle72.056 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     167726 E=     -409.7215152535 steps=  298 RMS= 0.94310E-03 Markov E=    -413.4308919     t=   676817.5
Qu     167727 E=     -403.5619919760 steps=  436 RMS= 0.82447E-03 Markov E=    -413.4308919     t=   676818.9
Qu     167728 E=     -407.2404038269 steps=  357 RMS= 0.98176E-03 Markov E=    -413.4308919     t=   676819.9
Qu     167729 E=     -404.7192274792 steps=  721 RMS= 0.84711E-03 Markov E=    -413.4308919     t=   676822.8
Qu     167730 E=     -400.4211799723 steps=  554 RMS= 0.97776E-03 Markov E=    -413.4308919     t=   676824.9
Qu     167731 E=     -407.2403946931 steps=  367 RMS= 0.93686E-03 Markov E=    -413.4308919     t=   676825.9
Qu     167732 E=     -405.6688702314 steps=  327 RMS= 0.75806E-03 Markov E=    -413.4308919     t=   676826.8
Qu     167733 E=     -409.7214895798 steps=  335 RMS= 0.93516E-03 Markov E=    -413.4308919     t=   676827.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167734  did not converge
Qu     167734 E=   418579.4625860094 steps= 3723 RMS= 0.70565E-02 Markov E=    -413.4308919     t=   676848.1
Qu     167735 E=     -403.6532733738 steps=  396 RMS= 0.84606E-03 Markov E=    -413.4308919     t=   676849.3
Qu     167736 E=     -395.1315108567 steps=  603 RMS= 0.79868E-03 Markov E=    -413.4308919     t=   676851.6
Qu     167737 E=     -400.9117359410 steps=  603 RMS= 0.84902E-03 Markov E=    -413.4308919     t=   676853.9
Qu     167738 E=     -400.3678417484 steps=  773 RMS= 0.84054E-03 Markov E=    -413.4308919     t=   676857.2
Qu     167739 E=     -413.4308886177 steps=  293 RMS= 0.89887E-03 Markov E=    -413.4308919     t=   676857.9
Qu     167740 E=     -413.4308951586 steps=  268 RMS= 0.85500E-03 Markov E=    -413.4308886     t=   676858.6
Qu     167741 E=     -398.2124255277 steps=  663 RMS= 0.95032E-03 Markov E=    -413.4308952     t=   676861.2
Qu     167742 E=     -403.5619216666 steps=  390 RMS= 0.94789E-03 Markov E=    -413.4308952     t=   676862.4
Qu     167743 E=     -401.2229492426 steps=  511 RMS= 0.96455E-03 Markov E=    -413.4308952     t=   676864.2
Qu     167744 E=     -413.4309017177 steps=  298 RMS= 0.86117E-03 Markov E=    -413.4308952     t=   676865.0
Qu     167745 E=     -413.4309066729 steps=  310 RMS= 0.95260E-03 Markov E=    -413.4309017     t=   676865.8
Qu     167746 E=     -413.4308899207 steps=  282 RMS= 0.93983E-03 Markov E=    -413.4309067     t=   676866.5
Qu     167747 E=     -400.3621603244 steps=  413 RMS= 0.90713E-03 Markov E=    -413.4308899     t=   676867.8
Qu     167748 E=     -395.8194995345 steps=  467 RMS= 0.98633E-03 Markov E=    -413.4308899     t=   676869.3
Qu     167749 E=     -402.4775868856 steps=  411 RMS= 0.85810E-03 Markov E=    -413.4308899     t=   676870.6
Qu     167750 E=     -403.5619780293 steps=  671 RMS= 0.78605E-03 Markov E=    -413.4308899     t=   676873.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     167751 E=     -413.4309063585 steps=  358 RMS= 0.70294E-03 Markov E=    -413.4308899     t=   676874.3
Qu     167752 E=     -411.2037446975 steps=  396 RMS= 0.93040E-03 Markov E=    -413.4309064     t=   676875.5
Qu     167753 E=     -407.2403886332 steps=  353 RMS= 0.97766E-03 Markov E=    -413.4309064     t=   676876.5
WARNING - Quench  167754  did not converge
Qu     167754 E=  1644851.2432204660 steps=10000 RMS=  9.2896     Markov E=    -413.4309064     t=   676931.4
Qu     167755 E=     -413.4308940395 steps=  322 RMS= 0.92857E-03 Markov E=    -413.4309064     t=   676932.3
Qu     167756 E=     -413.4308774827 steps=  325 RMS= 0.88433E-03 Markov E=    -413.4308940     t=   676933.2
Qu     167757 E=     -413.4308730580 steps=  284 RMS= 0.99348E-03 Markov E=    -413.4308775     t=   676934.0
Qu     167758 E=     -392.3131391948 steps=  456 RMS= 0.87224E-03 Markov E=    -413.4308731     t=   676935.4
Qu     167759 E=     -400.0029573023 steps=  651 RMS= 0.86409E-03 Markov E=    -413.4308731     t=   676938.0
Qu     167760 E=     -404.7192300408 steps=  651 RMS= 0.93941E-03 Markov E=    -413.4308731     t=   676940.6
Qu     167761 E=     -413.4308792564 steps=  307 RMS= 0.96762E-03 Markov E=    -413.4308731     t=   676941.4
Qu     167762 E=     -407.2403869727 steps=  439 RMS= 0.89814E-03 Markov E=    -413.4308793     t=   676942.8
Qu     167763 E=     -403.8624453514 steps=  459 RMS= 0.96112E-03 Markov E=    -413.4308793     t=   676944.3
Qu     167764 E=     -402.4775530361 steps=  336 RMS= 0.99503E-03 Markov E=    -413.4308793     t=   676945.3
Qu     167765 E=     -403.2302015424 steps=  439 RMS= 0.91962E-03 Markov E=    -413.4308793     t=   676946.7
Qu     167766 E=     -405.6688706619 steps=  333 RMS= 0.83713E-03 Markov E=    -413.4308793     t=   676947.6
Qu     167767 E=     -405.7506914921 steps=  357 RMS= 0.87571E-03 Markov E=    -413.4308793     t=   676948.6
Qu     167768 E=     -403.5619721290 steps=  466 RMS= 0.99772E-03 Markov E=    -413.4308793     t=   676950.2
Qu     167769 E=     -407.2404088580 steps=  442 RMS= 0.82712E-03 Markov E=    -413.4308793     t=   676951.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167770  did not converge
Qu     167770 E=   407360.1513146533 steps= 6073 RMS= 0.11703E-01 Markov E=    -413.4308793     t=   676985.2
Qu     167771 E=     -409.7215090190 steps=  338 RMS= 0.90167E-03 Markov E=    -413.4308793     t=   676986.2
Qu     167772 E=     -413.4308980121 steps=  290 RMS= 0.81762E-03 Markov E=    -413.4308793     t=   676986.9
Qu     167773 E=     -402.4775677541 steps=  382 RMS= 0.96408E-03 Markov E=    -413.4308980     t=   676988.1
Qu     167774 E=     -413.4308741323 steps=  325 RMS= 0.99231E-03 Markov E=    -413.4308980     t=   676989.0
Qu     167775 E=     -413.4308826204 steps=  435 RMS= 0.85753E-03 Markov E=    -413.4308741     t=   676990.4
Qu     167776 E=     -386.8546117770 steps=  483 RMS= 0.80404E-03 Markov E=    -413.4308826     t=   676992.0
Qu     167777 E=     -397.3215567758 steps=  763 RMS= 0.77465E-03 Markov E=    -413.4308826     t=   676995.1
Qu     167778 E=     -405.8456838534 steps=  342 RMS= 0.93016E-03 Markov E=    -413.4308826     t=   676996.0
Qu     167779 E=     -402.2660086977 steps=  862 RMS= 0.94978E-03 Markov E=    -413.4308826     t=   676999.8
Qu     167780 E=     -407.2403645567 steps=  369 RMS= 0.99517E-03 Markov E=    -413.4308826     t=   677000.9
Qu     167781 E=     -413.4308814822 steps=  314 RMS= 0.88548E-03 Markov E=    -413.4308826     t=   677001.7
Qu     167782 E=     -382.0565028403 steps=  744 RMS= 0.98063E-03 Markov E=    -413.4308815     t=   677004.8
Qu     167783 E=     -405.1717043302 steps=  329 RMS= 0.94530E-03 Markov E=    -413.4308815     t=   677005.7
Qu     167784 E=     -402.0699877211 steps=  467 RMS= 0.93282E-03 Markov E=    -413.4308815     t=   677007.3
Qu     167785 E=     -413.4308836582 steps=  305 RMS= 0.92101E-03 Markov E=    -413.4308815     t=   677008.1
Qu     167786 E=     -402.0699635550 steps=  317 RMS= 0.99755E-03 Markov E=    -413.4308837     t=   677009.0
Qu     167787 E=     -405.8456480059 steps=  326 RMS= 0.93560E-03 Markov E=    -413.4308837     t=   677009.9
Qu     167788 E=     -405.1717204534 steps=  419 RMS= 0.90702E-03 Markov E=    -413.4308837     t=   677011.2
Qu     167789 E=     -397.9499542882 steps=  509 RMS= 0.63534E-03 Markov E=    -413.4308837     t=   677013.0
Qu     167790 E=     -389.7204275096 steps=  576 RMS= 0.98185E-03 Markov E=    -413.4308837     t=   677015.1
Qu     167791 E=     -407.2404015844 steps=  418 RMS= 0.96820E-03 Markov E=    -413.4308837     t=   677016.4
Qu     167792 E=     -409.7214789571 steps=  324 RMS= 0.88542E-03 Markov E=    -413.4308837     t=   677017.3
Qu     167793 E=     -385.3784744437 steps=  520 RMS= 0.85227E-03 Markov E=    -409.7214790     t=   677019.2
Qu     167794 E=     -407.2403905949 steps=  435 RMS= 0.97036E-03 Markov E=    -409.7214790     t=   677020.6
Qu     167795 E=     -403.5619795491 steps=  503 RMS= 0.93831E-03 Markov E=    -409.7214790     t=   677022.3
Qu     167796 E=     -403.5619883749 steps=  648 RMS= 0.83152E-03 Markov E=    -409.7214790     t=   677024.8
Qu     167797 E=     -413.4309051382 steps=  424 RMS= 0.91525E-03 Markov E=    -409.7214790     t=   677026.2
Qu     167798 E=     -413.4308822260 steps=  284 RMS= 0.99566E-03 Markov E=    -413.4309051     t=   677026.9
Qu     167799 E=     -385.1852090429 steps=  422 RMS= 0.98680E-03 Markov E=    -413.4308822     t=   677028.3
Qu     167800 E=     -411.3529727547 steps=  333 RMS= 0.88710E-03 Markov E=    -413.4308822     t=   677029.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   18.4174 Temperature is now:    1.5000
Qu     167801 E=     -407.2404088841 steps=  427 RMS= 0.98325E-03 Markov E=    -413.4308822     t=   677030.7
Qu     167802 E=     -405.8457048439 steps=  319 RMS= 0.82250E-03 Markov E=    -413.4308822     t=   677031.5
Qu     167803 E=     -413.4308927077 steps=  299 RMS= 0.95908E-03 Markov E=    -413.4308822     t=   677032.3
Qu     167804 E=     -403.7288670900 steps=  373 RMS= 0.83308E-03 Markov E=    -413.4308927     t=   677033.5
Qu     167805 E=     -404.7192137264 steps=  612 RMS= 0.57159E-03 Markov E=    -413.4308927     t=   677035.8
Qu     167806 E=     -407.2403972869 steps=  350 RMS= 0.91277E-03 Markov E=    -413.4308927     t=   677036.8
Qu     167807 E=     -396.8380831457 steps=  533 RMS= 0.89790E-03 Markov E=    -413.4308927     t=   677038.7
Qu     167808 E=     -405.8456618415 steps=  340 RMS= 0.95367E-03 Markov E=    -413.4308927     t=   677039.7
Qu     167809 E=     -413.4308672446 steps=  276 RMS= 0.91332E-03 Markov E=    -413.4308927     t=   677040.4
Qu     167810 E=     -407.2403924672 steps=  441 RMS= 0.89531E-03 Markov E=    -413.4308672     t=   677041.8
Qu     167811 E=     -407.2403981778 steps=  385 RMS= 0.99770E-03 Markov E=    -413.4308672     t=   677043.0
Qu     167812 E=     -403.4196865862 steps=  415 RMS= 0.97775E-03 Markov E=    -413.4308672     t=   677044.3
Qu     167813 E=     -403.7288315429 steps=  313 RMS= 0.95785E-03 Markov E=    -413.4308672     t=   677045.1
Qu     167814 E=     -404.7192243471 steps=  710 RMS= 0.67140E-03 Markov E=    -413.4308672     t=   677048.0
Qu     167815 E=     -404.7192236488 steps=  709 RMS= 0.86371E-03 Markov E=    -413.4308672     t=   677050.9
Qu     167816 E=     -407.2404028793 steps=  389 RMS= 0.98068E-03 Markov E=    -413.4308672     t=   677052.1
Qu     167817 E=     -413.4308976763 steps=  263 RMS= 0.85964E-03 Markov E=    -413.4308672     t=   677052.8
Qu     167818 E=     -402.0699771486 steps=  347 RMS= 0.92138E-03 Markov E=    -413.4308977     t=   677053.8
Qu     167819 E=     -413.4308959846 steps=  262 RMS= 0.79110E-03 Markov E=    -413.4308977     t=   677054.4
Qu     167820 E=     -413.4308867253 steps=  294 RMS= 0.97016E-03 Markov E=    -413.4308960     t=   677055.2
Qu     167821 E=     -405.0746540115 steps=  466 RMS= 0.97491E-03 Markov E=    -413.4308867     t=   677056.8
Qu     167822 E=     -407.2404007881 steps=  442 RMS= 0.99631E-03 Markov E=    -413.4308867     t=   677058.2
Qu     167823 E=     -413.4309009649 steps=  328 RMS= 0.98043E-03 Markov E=    -413.4308867     t=   677059.2
Qu     167824 E=     -403.9238296353 steps=  405 RMS= 0.97472E-03 Markov E=    -413.4309010     t=   677060.4
Qu     167825 E=     -402.1264642132 steps=  562 RMS= 0.87566E-03 Markov E=    -413.4309010     t=   677062.5
Qu     167826 E=     -402.0699907298 steps=  380 RMS= 0.80333E-03 Markov E=    -413.4309010     t=   677063.6
Qu     167827 E=     -405.6688498625 steps=  308 RMS= 0.98234E-03 Markov E=    -413.4309010     t=   677064.4
Qu     167828 E=     -409.7214705801 steps=  323 RMS= 0.95039E-03 Markov E=    -413.4309010     t=   677065.3
Qu     167829 E=     -413.4309079717 steps=  338 RMS= 0.95590E-03 Markov E=    -413.4309010     t=   677066.3
Qu     167830 E=     -404.7192008694 steps=  634 RMS= 0.99095E-03 Markov E=    -413.4309080     t=   677068.8
Qu     167831 E=     -402.9986651424 steps=  388 RMS= 0.89504E-03 Markov E=    -413.4309080     t=   677070.0
Qu     167832 E=     -390.6188421116 steps=  837 RMS= 0.92657E-03 Markov E=    -413.4309080     t=   677073.6
Qu     167833 E=     -404.7192065153 steps=  496 RMS= 0.95989E-03 Markov E=    -413.4309080     t=   677075.3
Qu     167834 E=     -413.4308887098 steps=  311 RMS= 0.84338E-03 Markov E=    -413.4309080     t=   677076.2
Qu     167835 E=     -413.4308881527 steps=  317 RMS= 0.76486E-03 Markov E=    -413.4308887     t=   677077.0
Qu     167836 E=     -405.8456589861 steps=  323 RMS= 0.98823E-03 Markov E=    -413.4308882     t=   677077.9
Qu     167837 E=     -413.4308978242 steps=  335 RMS= 0.91216E-03 Markov E=    -413.4308882     t=   677078.9
Qu     167838 E=     -398.7074497660 steps=  370 RMS= 0.65536E-03 Markov E=    -413.4308978     t=   677080.0
Qu     167839 E=     -407.2404077146 steps=  424 RMS= 0.89462E-03 Markov E=    -413.4308978     t=   677081.3
Qu     167840 E=     -413.4308662267 steps=  365 RMS= 0.87569E-03 Markov E=    -413.4308978     t=   677082.4
newres> Moving current best minimum to position      9 in the AVOID list E=    -413.4309189    
newres> Energy has not improved since step   162839 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     167841 E=     -354.3996825187 steps=  415 RMS= 0.92747E-03 Markov E=    -359.1262469     t=   677085.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167842  did not converge
Qu     167842 E=   418626.4605293586 steps= 6780 RMS= 0.38366E-02 Markov E=    -354.3996825     t=   677122.9
Qu     167843 E=     -359.1262648720 steps=  344 RMS= 0.95201E-03 Markov E=    -354.3996825     t=   677123.8
Qu     167844 E=     -359.1262688377 steps=  353 RMS= 0.86030E-03 Markov E=    -359.1262649     t=   677124.9
WARNING - Quench  167845  did not converge
Qu     167845 E=   418193.0145212100 steps=10000 RMS= 0.21950     Markov E=    -359.1262688     t=   677180.2
Qu     167846 E=     -361.2275713004 steps=  378 RMS= 0.82394E-03 Markov E=    -359.1262688     t=   677181.3
Qu     167847 E=     -360.4017146416 steps=  457 RMS= 0.98156E-03 Markov E=    -361.2275713     t=   677182.8
Qu     167848 E=     -360.9103558856 steps=  387 RMS= 0.98742E-03 Markov E=    -361.2275713     t=   677183.9
Qu     167849 E=     -357.6480004513 steps=  454 RMS= 0.99031E-03 Markov E=    -360.9103559     t=   677185.4
Qu     167850 E=     -357.6479030451 steps=  676 RMS= 0.98170E-03 Markov E=    -360.9103559     t=   677188.1
Acceptance ratio for previous     50 steps=  0.5455  FAC=  1.0500
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     167851 E=     -360.9103547978 steps=  323 RMS= 0.99293E-03 Markov E=    -360.9103559     t=   677189.0
Qu     167852 E=     -360.9103661446 steps=  367 RMS= 0.96177E-03 Markov E=    -360.9103548     t=   677190.0
Qu     167853 E=     -360.9103426258 steps=  434 RMS= 0.97981E-03 Markov E=    -360.9103661     t=   677191.4
Qu     167854 E=     -360.9103432551 steps=  378 RMS= 0.95259E-03 Markov E=    -360.9103426     t=   677192.5
Qu     167855 E=     -353.8401533819 steps=  380 RMS= 0.87400E-03 Markov E=    -360.9103433     t=   677193.6
Qu     167856 E=     -341.9526507955 steps=  945 RMS= 0.90444E-03 Markov E=    -360.9103433     t=   677197.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167857  did not converge
Qu     167857 E=   418626.4536383203 steps= 7801 RMS= 0.24921E-02 Markov E=    -360.9103433     t=   677240.9
Qu     167858 E=     -353.8401612278 steps=  471 RMS= 0.85115E-03 Markov E=    -360.9103433     t=   677242.5
Qu     167859 E=     -360.9103488934 steps=  355 RMS= 0.87246E-03 Markov E=    -360.9103433     t=   677243.5
Qu     167860 E=     -360.9103425422 steps=  346 RMS= 0.97287E-03 Markov E=    -360.9103489     t=   677244.5
Qu     167861 E=     -357.6480103357 steps=  503 RMS= 0.99091E-03 Markov E=    -360.9103425     t=   677246.2
Qu     167862 E=     -353.8401650785 steps=  469 RMS= 0.80531E-03 Markov E=    -360.9103425     t=   677247.8
Qu     167863 E=     -360.9103419326 steps=  332 RMS= 0.99308E-03 Markov E=    -360.9103425     t=   677248.7
Qu     167864 E=     -360.9103392683 steps=  354 RMS= 0.95775E-03 Markov E=    -360.9103419     t=   677249.7
Qu     167865 E=     -360.9103408908 steps=  301 RMS= 0.95445E-03 Markov E=    -360.9103393     t=   677250.6
Qu     167866 E=     -360.9103431790 steps=  460 RMS= 0.76878E-03 Markov E=    -360.9103409     t=   677252.0
Qu     167867 E=     2139.0325442981 steps=  699 RMS= 0.99370E-03 Markov E=    -360.9103432     t=   677254.9
Qu     167868 E=     -352.9169277235 steps=  621 RMS= 0.83167E-03 Markov E=    -360.9103432     t=   677257.3
Qu     167869 E=     -354.9066983835 steps=  372 RMS= 0.89283E-03 Markov E=    -360.9103432     t=   677258.4
Qu     167870 E=     -357.6479739319 steps=  616 RMS= 0.99444E-03 Markov E=    -360.9103432     t=   677260.7
Qu     167871 E=     -360.9103659408 steps=  351 RMS= 0.90211E-03 Markov E=    -360.9103432     t=   677261.7
Qu     167872 E=     -357.6480165924 steps=  579 RMS= 0.80540E-03 Markov E=    -360.9103659     t=   677263.9
Qu     167873 E=     -357.6480089946 steps=  434 RMS= 0.64013E-03 Markov E=    -360.9103659     t=   677265.3
Qu     167874 E=     -359.9302635148 steps=  400 RMS= 0.97261E-03 Markov E=    -360.9103659     t=   677266.5
Qu     167875 E=     -360.9103280291 steps=  321 RMS= 0.97250E-03 Markov E=    -360.9103659     t=   677267.4
Qu     167876 E=     -360.9103479088 steps=  308 RMS= 0.94918E-03 Markov E=    -360.9103280     t=   677268.2
Qu     167877 E=     -360.9103684171 steps=  284 RMS= 0.71237E-03 Markov E=    -360.9103479     t=   677268.9
Qu     167878 E=     -360.1544755804 steps=  352 RMS= 0.98592E-03 Markov E=    -360.9103684     t=   677269.9
Qu     167879 E=     -355.0563393477 steps=  575 RMS= 0.97157E-03 Markov E=    -360.1544756     t=   677272.1
Qu     167880 E=     -352.9961227661 steps=  319 RMS= 0.98526E-03 Markov E=    -360.1544756     t=   677273.0
Qu     167881 E=     -355.0749468335 steps=  646 RMS= 0.93193E-03 Markov E=    -360.1544756     t=   677275.5
Qu     167882 E=     -360.1544714221 steps=  313 RMS= 0.95502E-03 Markov E=    -360.1544756     t=   677276.3
Qu     167883 E=     -360.1544753631 steps=  343 RMS= 0.99918E-03 Markov E=    -360.1544714     t=   677277.3
Qu     167884 E=     -360.1544593979 steps=  290 RMS= 0.85652E-03 Markov E=    -360.1544754     t=   677278.1
Qu     167885 E=     -357.5989921013 steps=  482 RMS= 0.88896E-03 Markov E=    -360.1544594     t=   677279.7
Qu     167886 E=     -357.5989906393 steps=  337 RMS= 0.97600E-03 Markov E=    -357.5989921     t=   677280.6
Qu     167887 E=     -357.5989524918 steps=  368 RMS= 0.92372E-03 Markov E=    -357.5989906     t=   677281.7
Qu     167888 E=     -353.0834993666 steps=  355 RMS= 0.68826E-03 Markov E=    -357.5989525     t=   677282.7
Qu     167889 E=     -357.5989754284 steps=  315 RMS= 0.76620E-03 Markov E=    -357.5989525     t=   677283.6
Qu     167890 E=     -349.0482446548 steps=  561 RMS= 0.87815E-03 Markov E=    -357.5989754     t=   677285.6
Qu     167891 E=     -353.0835065967 steps=  423 RMS= 0.85836E-03 Markov E=    -357.5989754     t=   677287.0
Qu     167892 E=     -353.0835420321 steps=  411 RMS= 0.84608E-03 Markov E=    -357.5989754     t=   677288.2
Qu     167893 E=     -357.5989592092 steps=  331 RMS= 0.91291E-03 Markov E=    -357.5989754     t=   677289.2
Qu     167894 E=     -357.5989779629 steps=  330 RMS= 0.80973E-03 Markov E=    -357.5989592     t=   677290.1
Qu     167895 E=     -353.0834605612 steps=  456 RMS= 0.93835E-03 Markov E=    -357.5989780     t=   677291.6
Qu     167896 E=     -352.8327476227 steps=  363 RMS= 0.81930E-03 Markov E=    -357.5989780     t=   677292.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167897  did not converge
Qu     167897 E=   407417.5683846977 steps= 4539 RMS= 0.66420E-01 Markov E=    -357.5989780     t=   677317.7
Qu     167898 E=     -357.5989647693 steps=  353 RMS= 0.94162E-03 Markov E=    -357.5989780     t=   677318.7
Qu     167899 E=     -357.5989631664 steps=  372 RMS= 0.80840E-03 Markov E=    -357.5989648     t=   677319.8
Qu     167900 E=     -357.5989941361 steps=  402 RMS= 0.72156E-03 Markov E=    -357.5989632     t=   677321.0
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     167901 E=     -357.5989565156 steps=  307 RMS= 0.93025E-03 Markov E=    -357.5989941     t=   677321.9
Qu     167902 E=     -355.7482843851 steps=  351 RMS= 0.98888E-03 Markov E=    -357.5989565     t=   677322.9
Qu     167903 E=     -359.7681801483 steps=  488 RMS= 0.95294E-03 Markov E=    -357.5989565     t=   677324.6
Qu     167904 E=     -359.7681587806 steps=  337 RMS= 0.87920E-03 Markov E=    -359.7681801     t=   677325.6
Qu     167905 E=     -359.7681424807 steps=  468 RMS= 0.92147E-03 Markov E=    -359.7681588     t=   677327.1
Qu     167906 E=     3017.0768062845 steps=  911 RMS= 0.81801E-03 Markov E=    -359.7681425     t=   677331.1
Qu     167907 E=     -351.9419020204 steps=  404 RMS= 0.83492E-03 Markov E=    -359.7681425     t=   677332.4
Qu     167908 E=     -359.7681728911 steps=  360 RMS= 0.75477E-03 Markov E=    -359.7681425     t=   677333.4
Qu     167909 E=     -361.0353410747 steps=  468 RMS= 0.95243E-03 Markov E=    -359.7681729     t=   677335.0
Qu     167910 E=     -361.0353466722 steps=  301 RMS= 0.99832E-03 Markov E=    -361.0353411     t=   677335.8
Qu     167911 E=     -352.8327480650 steps=  406 RMS= 0.96872E-03 Markov E=    -361.0353467     t=   677337.0
Qu     167912 E=     -355.7482052122 steps=  360 RMS= 0.99210E-03 Markov E=    -361.0353467     t=   677338.1
Qu     167913 E=     -361.0353558960 steps=  364 RMS= 0.95381E-03 Markov E=    -361.0353467     t=   677339.1
Qu     167914 E=     -361.0352957771 steps=  347 RMS= 0.81175E-03 Markov E=    -361.0353559     t=   677340.1
Qu     167915 E=     -352.6644691544 steps=  365 RMS= 0.86279E-03 Markov E=    -361.0352958     t=   677341.2
Qu     167916 E=     -361.0353604436 steps=  369 RMS= 0.92716E-03 Markov E=    -361.0352958     t=   677342.2
Qu     167917 E=     -353.0834219160 steps=  491 RMS= 0.84669E-03 Markov E=    -361.0353604     t=   677343.9
Qu     167918 E=     -361.0353301523 steps=  428 RMS= 0.94302E-03 Markov E=    -361.0353604     t=   677345.3
Qu     167919 E=     -352.8327623980 steps=  403 RMS= 0.94551E-03 Markov E=    -361.0353302     t=   677346.5
Qu     167920 E=     -355.7482976574 steps=  385 RMS= 0.63301E-03 Markov E=    -361.0353302     t=   677347.6
Qu     167921 E=     -358.3290852961 steps=  426 RMS= 0.82870E-03 Markov E=    -361.0353302     t=   677349.0
Qu     167922 E=     -357.4767081324 steps=  379 RMS= 0.91408E-03 Markov E=    -361.0353302     t=   677350.1
Qu     167923 E=     -357.5989509826 steps=  442 RMS= 0.84853E-03 Markov E=    -361.0353302     t=   677351.5
Qu     167924 E=     -357.5989911381 steps=  459 RMS= 0.87281E-03 Markov E=    -361.0353302     t=   677353.0
Qu     167925 E=     -361.0353570216 steps=  388 RMS= 0.93429E-03 Markov E=    -361.0353302     t=   677354.2
Qu     167926 E=     -361.0353575708 steps=  346 RMS= 0.80549E-03 Markov E=    -361.0353570     t=   677355.2
Qu     167927 E=     -361.0353409019 steps=  359 RMS= 0.95681E-03 Markov E=    -361.0353576     t=   677356.2
Qu     167928 E=     -361.0353486527 steps=  336 RMS= 0.85758E-03 Markov E=    -361.0353409     t=   677357.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167929  did not converge
Qu     167929 E=   418628.6038946317 steps= 6469 RMS= 0.26142E-02 Markov E=    -361.0353487     t=   677393.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  167930  did not converge
Qu     167930 E=  1032309.2459714520 steps= 6424 RMS= 0.20733E-01 Markov E=    -361.0353487     t=   677429.1
Qu     167931 E=     -349.3195462898 steps=  409 RMS= 0.97086E-03 Markov E=    -361.0353487     t=   677430.3
Qu     167932 E=     -355.7482659449 steps=  374 RMS= 0.99977E-03 Markov E=    -361.0353487     t=   677431.4
Qu     167933 E=     -361.0353536061 steps=  437 RMS= 0.98133E-03 Markov E=    -361.0353487     t=   677432.9
Qu     167934 E=     -357.5990014741 steps=  486 RMS= 0.91004E-03 Markov E=    -361.0353536     t=   677434.5
Qu     167935 E=     -353.0835085483 steps=  463 RMS= 0.79748E-03 Markov E=    -361.0353536     t=   677436.0
Qu     167936 E=     -361.0353530310 steps=  412 RMS= 0.81645E-03 Markov E=    -361.0353536     t=   677437.3
Qu     167937 E=     -348.9956834160 steps=  805 RMS= 0.96599E-03 Markov E=    -361.0353530     t=   677440.7
Qu     167938 E=     -352.8327354483 steps=  433 RMS= 0.98607E-03 Markov E=    -361.0353530     t=   677442.0
Qu     167939 E=     -361.0353291097 steps=  349 RMS= 0.97586E-03 Markov E=    -361.0353530     t=   677443.0
Qu     167940 E=     -361.0353572386 steps=  334 RMS= 0.95527E-03 Markov E=    -361.0353291     t=   677444.0
Qu     167941 E=     -353.0834957417 steps=  393 RMS= 0.97413E-03 Markov E=    -361.0353572     t=   677445.1
Qu     167942 E=     -352.8327216272 steps=  353 RMS= 0.99383E-03 Markov E=    -361.0353572     t=   677446.2
Qu     167943 E=     -355.7481860404 steps=  489 RMS= 0.97156E-03 Markov E=    -361.0353572     t=   677447.8
Qu     167944 E=     -361.0353514141 steps=  327 RMS= 0.88845E-03 Markov E=    -361.0353572     t=   677448.7
Qu     167945 E=     -361.0353138391 steps=  342 RMS= 0.91649E-03 Markov E=    -361.0353514     t=   677449.7
Qu     167946 E=     -357.5989632434 steps=  365 RMS= 0.81057E-03 Markov E=    -361.0353138     t=   677450.7
Qu     167947 E=     -361.0353368692 steps=  372 RMS= 0.95224E-03 Markov E=    -361.0353138     t=   677451.8
Qu     167948 E=     -347.8235325413 steps=  429 RMS= 0.92800E-03 Markov E=    -361.0353369     t=   677453.2
Qu     167949 E=     -349.8251017122 steps=  533 RMS= 0.95844E-03 Markov E=    -361.0353369     t=   677455.1
Qu     167950 E=     -361.0353541501 steps=  358 RMS= 0.97825E-03 Markov E=    -361.0353369     t=   677456.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     167951 E=     -353.0835025243 steps=  398 RMS= 0.98529E-03 Markov E=    -361.0353542     t=   677457.3
Qu     167952 E=     -355.7482908842 steps=  389 RMS= 0.93477E-03 Markov E=    -361.0353542     t=   677458.5
Qu     167953 E=     -353.0854528040 steps=  440 RMS= 0.71972E-03 Markov E=    -361.0353542     t=   677459.8
Qu     167954 E=     -355.7482662776 steps=  382 RMS= 0.92404E-03 Markov E=    -361.0353542     t=   677461.0
Qu     167955 E=     -361.0353438351 steps=  337 RMS= 0.92166E-03 Markov E=    -361.0353542     t=   677461.9
Qu     167956 E=     -353.0835259869 steps=  681 RMS= 0.75063E-03 Markov E=    -361.0353438     t=   677464.6
Qu     167957 E=     -361.0353305228 steps=  389 RMS= 0.99007E-03 Markov E=    -361.0353438     t=   677465.7
Qu     167958 E=     -361.0353299322 steps=  284 RMS= 0.99684E-03 Markov E=    -361.0353305     t=   677466.5
Qu     167959 E=     -354.0611774475 steps=  446 RMS= 0.80452E-03 Markov E=    -361.0353299     t=   677467.9
Qu     167960 E=     -361.0353541461 steps=  339 RMS= 0.72098E-03 Markov E=    -361.0353299     t=   677468.9
Qu     167961 E=     -361.0353572109 steps=  377 RMS= 0.93808E-03 Markov E=    -361.0353541     t=   677470.0
Qu     167962 E=     -361.0353301401 steps=  305 RMS= 0.90033E-03 Markov E=    -361.0353572     t=   677470.8
Qu     167963 E=     -361.0353030883 steps=  275 RMS= 0.87853E-03 Markov E=    -361.0353301     t=   677471.5
Qu     167964 E=     -352.8327169500 steps=  355 RMS= 0.91138E-03 Markov E=    -361.0353031     t=   677472.5
Qu     167965 E=     3340.6046417374 steps=  987 RMS= 0.81782E-03 Markov E=    -361.0353031     t=   677476.9
Qu     167966 E=     -361.0353518669 steps=  380 RMS= 0.95151E-03 Markov E=    -361.0353031     t=   677478.1
Qu     167967 E=     -357.5989788772 steps=  445 RMS= 0.98264E-03 Markov E=    -361.0353519     t=   677479.5
Qu     167968 E=     -353.0834862537 steps=  435 RMS= 0.81087E-03 Markov E=    -361.0353519     t=   677480.9
Qu     167969 E=     -349.8385979459 steps=  631 RMS= 0.82236E-03 Markov E=    -361.0353519     t=   677483.4
Qu     167970 E=     3312.4828677612 steps=  479 RMS= 0.94083E-03 Markov E=    -361.0353519     t=   677485.0
Qu     167971 E=     -349.0776722736 steps=  794 RMS= 0.67224E-03 Markov E=    -361.0353519     t=   677488.3
Qu     167972 E=     -361.0353344615 steps=  308 RMS= 0.95164E-03 Markov E=    -361.0353519     t=   677489.2
Qu     167973 E=     -356.9677057485 steps=  790 RMS= 0.91564E-03 Markov E=    -361.0353345     t=   677492.5
Qu     167974 E=     -357.5990041866 steps=  780 RMS= 0.84847E-03 Markov E=    -361.0353345     t=   677495.8
Qu     167975 E=     -351.6256595607 steps=  446 RMS= 0.88559E-03 Markov E=    -361.0353345     t=   677497.2
Qu     167976 E=     -361.0353296292 steps=  307 RMS= 0.92948E-03 Markov E=    -361.0353345     t=   677498.1
Qu     167977 E=     -353.0834736652 steps=  473 RMS= 0.75569E-03 Markov E=    -361.0353296     t=   677499.6
Qu     167978 E=     -361.0353433514 steps=  369 RMS= 0.90089E-03 Markov E=    -361.0353296     t=   677500.7
Qu     167979 E=     3326.0359588685 steps=  786 RMS= 0.96644E-03 Markov E=    -361.0353434     t=   677504.0
Qu     167980 E=     -355.7482845632 steps=  382 RMS= 0.84569E-03 Markov E=    -361.0353434     t=   677505.1
Qu     167981 E=     -361.0353510861 steps=  329 RMS= 0.94965E-03 Markov E=    -361.0353434     t=   677506.0
Qu     167982 E=     -353.0835261534 steps=  520 RMS= 0.77200E-03 Markov E=    -361.0353511     t=   677507.9
Qu     167983 E=     -353.0835306961 steps=  434 RMS= 0.92468E-03 Markov E=    -361.0353511     t=   677509.2
Qu     167984 E=     -349.0623158919 steps=  626 RMS= 0.86146E-03 Markov E=    -361.0353511     t=   677511.7
Qu     167985 E=     -353.1178470441 steps=  535 RMS= 0.95509E-03 Markov E=    -361.0353511     t=   677513.5
Qu     167986 E=     -361.0353516902 steps=  386 RMS= 0.76305E-03 Markov E=    -361.0353511     t=   677514.7
Qu     167987 E=     -352.8327334857 steps=  399 RMS= 0.95371E-03 Markov E=    -361.0353517     t=   677515.9
Qu     167988 E=     -353.0835233031 steps=  599 RMS= 0.90260E-03 Markov E=    -361.0353517     t=   677518.1
Qu     167989 E=     -361.0353454789 steps=  374 RMS= 0.90953E-03 Markov E=    -361.0353517     t=   677519.2
Qu     167990 E=     -353.0853094528 steps=  636 RMS= 0.87819E-03 Markov E=    -361.0353455     t=   677521.6
Qu     167991 E=     -361.0353542071 steps=  388 RMS= 0.88617E-03 Markov E=    -361.0353455     t=   677522.9
Qu     167992 E=     -352.8327480004 steps=  435 RMS= 0.91258E-03 Markov E=    -361.0353542     t=   677524.2
Qu     167993 E=     -353.0835468568 steps=  571 RMS= 0.89995E-03 Markov E=    -361.0353542     t=   677526.3
Qu     167994 E=     -353.0835025836 steps=  417 RMS= 0.93540E-03 Markov E=    -361.0353542     t=   677527.6
Qu     167995 E=     -361.0353582606 steps=  357 RMS= 0.74957E-03 Markov E=    -361.0353542     t=   677528.6
Qu     167996 E=     -352.8327431044 steps=  419 RMS= 0.87314E-03 Markov E=    -361.0353583     t=   677530.0
Qu     167997 E=     -361.0353081195 steps=  360 RMS= 0.96796E-03 Markov E=    -361.0353583     t=   677531.0
Qu     167998 E=     -355.7872893864 steps=  523 RMS= 0.98964E-03 Markov E=    -361.0353081     t=   677532.8
Qu     167999 E=     -361.0352955105 steps=  295 RMS= 0.92400E-03 Markov E=    -361.0353081     t=   677533.6
Qu     168000 E=     -355.7482825708 steps=  333 RMS= 0.82575E-03 Markov E=    -361.0352955     t=   677534.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     168001 E=     -348.4933332724 steps=  636 RMS= 0.85988E-03 Markov E=    -361.0352955     t=   677537.1
Qu     168002 E=     -361.0353569400 steps=  379 RMS= 0.92322E-03 Markov E=    -361.0352955     t=   677538.2
Qu     168003 E=     -357.5989915595 steps=  447 RMS= 0.90547E-03 Markov E=    -361.0353569     t=   677539.6
Qu     168004 E=     -357.5989796008 steps=  425 RMS= 0.91379E-03 Markov E=    -361.0353569     t=   677541.0
Qu     168005 E=     -353.0835477178 steps=  604 RMS= 0.62580E-03 Markov E=    -361.0353569     t=   677543.2
Qu     168006 E=     -347.4651634932 steps=  358 RMS= 0.92337E-03 Markov E=    -361.0353569     t=   677544.3
Qu     168007 E=     -352.8327298449 steps=  345 RMS= 0.98597E-03 Markov E=    -361.0353569     t=   677545.2
Qu     168008 E=     -353.2015128888 steps=  674 RMS= 0.99511E-03 Markov E=    -361.0353569     t=   677547.9
Qu     168009 E=     -353.0835279900 steps=  487 RMS= 0.76579E-03 Markov E=    -361.0353569     t=   677549.6
Qu     168010 E=     -361.0353539456 steps=  388 RMS= 0.97971E-03 Markov E=    -361.0353569     t=   677550.7
Qu     168011 E=     -345.8634989042 steps=  737 RMS= 0.84304E-03 Markov E=    -361.0353539     t=   677553.7
Qu     168012 E=     -361.0353352308 steps=  336 RMS= 0.75261E-03 Markov E=    -361.0353539     t=   677554.7
Qu     168013 E=     -352.8327584727 steps=  396 RMS= 0.74140E-03 Markov E=    -361.0353352     t=   677555.9
Qu     168014 E=     -353.0835469848 steps=  513 RMS= 0.88164E-03 Markov E=    -361.0353352     t=   677557.7
Qu     168015 E=     -353.0834943193 steps=  434 RMS= 0.78621E-03 Markov E=    -361.0353352     t=   677559.0
Qu     168016 E=     -361.0353653847 steps=  517 RMS= 0.85682E-03 Markov E=    -361.0353352     t=   677560.9
Qu     168017 E=     -361.0353405944 steps=  363 RMS= 0.79097E-03 Markov E=    -361.0353654     t=   677561.9
Qu     168018 E=     -361.0353375946 steps=  388 RMS= 0.82325E-03 Markov E=    -361.0353406     t=   677563.1
Qu     168019 E=     -352.8327305961 steps=  383 RMS= 0.85547E-03 Markov E=    -361.0353376     t=   677564.2
Qu     168020 E=     -361.1420724651 steps=  357 RMS= 0.87158E-03 Markov E=    -361.0353376     t=   677565.2
Qu     168021 E=     -361.1420674465 steps=  448 RMS= 0.87704E-03 Markov E=    -361.1420725     t=   677566.7
Qu     168022 E=     -357.5989988722 steps=  543 RMS= 0.73443E-03 Markov E=    -361.1420674     t=   677568.7
Qu     168023 E=     -361.0353424325 steps=  369 RMS= 0.89472E-03 Markov E=    -361.1420674     t=   677569.8
Qu     168024 E=     -354.0611631914 steps=  417 RMS= 0.97618E-03 Markov E=    -361.0353424     t=   677571.1
Qu     168025 E=     -357.5989926376 steps=  386 RMS= 0.78514E-03 Markov E=    -361.0353424     t=   677572.3
Qu     168026 E=     -361.0353234143 steps=  319 RMS= 0.96897E-03 Markov E=    -361.0353424     t=   677573.2
Qu     168027 E=     -361.0353535638 steps=  242 RMS= 0.75117E-03 Markov E=    -361.0353234     t=   677573.8
Qu     168028 E=     -352.8327047527 steps=  358 RMS= 0.87476E-03 Markov E=    -361.0353536     t=   677574.8
Qu     168029 E=     -353.0851099858 steps=  448 RMS= 0.97250E-03 Markov E=    -361.0353536     t=   677576.2
Qu     168030 E=     -361.0353108199 steps=  333 RMS= 0.97898E-03 Markov E=    -361.0353536     t=   677577.1
Qu     168031 E=     -348.6817043269 steps=  424 RMS= 0.89995E-03 Markov E=    -361.0353108     t=   677578.5
Qu     168032 E=     -361.0353401065 steps=  341 RMS= 0.84431E-03 Markov E=    -361.0353108     t=   677579.4
Qu     168033 E=     -357.5989924789 steps=  436 RMS= 0.88190E-03 Markov E=    -361.0353401     t=   677580.8
Qu     168034 E=     -352.8327078913 steps=  316 RMS= 0.94065E-03 Markov E=    -361.0353401     t=   677581.7
Qu     168035 E=     3311.1141790392 steps=  735 RMS= 0.81022E-03 Markov E=    -361.0353401     t=   677584.7
Qu     168036 E=     -355.7482769897 steps=  438 RMS= 0.96919E-03 Markov E=    -361.0353401     t=   677586.1
Qu     168037 E=     -354.6466149762 steps=  534 RMS= 0.77714E-03 Markov E=    -361.0353401     t=   677588.0
Qu     168038 E=     -361.0353590899 steps=  316 RMS= 0.94924E-03 Markov E=    -361.0353401     t=   677588.9
Qu     168039 E=     -353.0835008667 steps=  436 RMS= 0.81003E-03 Markov E=    -361.0353591     t=   677590.3
Qu     168040 E=     -353.0834881673 steps=  422 RMS= 0.95399E-03 Markov E=    -361.0353591     t=   677591.6
Qu     168041 E=     -361.0353338424 steps=  322 RMS= 0.87639E-03 Markov E=    -361.0353591     t=   677592.5
Qu     168042 E=     -361.0353228150 steps=  359 RMS= 0.93030E-03 Markov E=    -361.0353338     t=   677593.5
Qu     168043 E=     -361.0353327491 steps=  369 RMS= 0.86033E-03 Markov E=    -361.0353228     t=   677594.6
Qu     168044 E=     -361.0353308992 steps=  353 RMS= 0.98643E-03 Markov E=    -361.0353327     t=   677595.6
Qu     168045 E=     -361.0353540290 steps=  315 RMS= 0.83451E-03 Markov E=    -361.0353309     t=   677596.4
Qu     168046 E=     -361.0353277871 steps=  403 RMS= 0.88821E-03 Markov E=    -361.0353540     t=   677597.7
Qu     168047 E=     -351.6163697667 steps=  381 RMS= 0.90028E-03 Markov E=    -361.0353278     t=   677598.8
Qu     168048 E=     -353.0834536329 steps=  415 RMS= 0.95390E-03 Markov E=    -361.0353278     t=   677600.1
Qu     168049 E=     -361.0353526157 steps=  317 RMS= 0.91133E-03 Markov E=    -361.0353278     t=   677600.9
Qu     168050 E=     -361.0353014683 steps=  275 RMS= 0.89356E-03 Markov E=    -361.0353526     t=   677601.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     168051 E=     -361.0353192361 steps=  303 RMS= 0.93660E-03 Markov E=    -361.0353015     t=   677602.5
Qu     168052 E=     -351.1082060240 steps=  565 RMS= 0.79041E-03 Markov E=    -361.0353192     t=   677604.6
Qu     168053 E=     -361.0353452372 steps=  345 RMS= 0.98839E-03 Markov E=    -361.0353192     t=   677605.6
Qu     168054 E=     -357.5989529240 steps=  437 RMS= 0.98739E-03 Markov E=    -361.0353452     t=   677607.0
Qu     168055 E=     -361.0353442391 steps=  322 RMS= 0.95206E-03 Markov E=    -361.0353452     t=   677607.8
Qu     168056 E=     -352.8327266388 steps=  478 RMS= 0.99528E-03 Markov E=    -361.0353442     t=   677609.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168057  did not converge
Qu     168057 E=   407414.0717594738 steps= 6041 RMS= 0.60627E-02 Markov E=    -361.0353442     t=   677642.7
Qu     168058 E=     -357.5989863771 steps=  414 RMS= 0.97646E-03 Markov E=    -361.0353442     t=   677644.0
Qu     168059 E=     -355.7482950476 steps=  381 RMS= 0.77863E-03 Markov E=    -361.0353442     t=   677645.2
Qu     168060 E=     -352.8327425592 steps=  438 RMS= 0.84882E-03 Markov E=    -361.0353442     t=   677646.6
Qu     168061 E=     -361.0353632395 steps=  466 RMS= 0.99851E-03 Markov E=    -361.0353442     t=   677648.1
Qu     168062 E=     -352.8327643769 steps=  429 RMS= 0.66291E-03 Markov E=    -361.0353632     t=   677649.5
Qu     168063 E=     -355.7482846114 steps=  423 RMS= 0.87200E-03 Markov E=    -361.0353632     t=   677650.8
Qu     168064 E=     -349.3196479952 steps=  507 RMS= 0.99868E-03 Markov E=    -361.0353632     t=   677652.5
Qu     168065 E=     -355.7482847572 steps=  385 RMS= 0.87771E-03 Markov E=    -361.0353632     t=   677653.7
Qu     168066 E=     -353.1046771833 steps=  754 RMS= 0.90425E-03 Markov E=    -361.0353632     t=   677656.7
Qu     168067 E=     -346.1333168944 steps=  564 RMS= 0.83494E-03 Markov E=    -361.0353632     t=   677658.8
Qu     168068 E=     -357.4636578528 steps=  619 RMS= 0.86831E-03 Markov E=    -361.0353632     t=   677661.2
Qu     168069 E=     -361.0353474982 steps=  358 RMS= 0.90836E-03 Markov E=    -361.0353632     t=   677662.2
Qu     168070 E=     -361.0353569638 steps=  336 RMS= 0.72619E-03 Markov E=    -361.0353475     t=   677663.1
Qu     168071 E=     -349.3892085141 steps=  388 RMS= 0.89962E-03 Markov E=    -361.0353570     t=   677664.3
Qu     168072 E=     -357.1064844002 steps=  481 RMS= 0.93360E-03 Markov E=    -361.0353570     t=   677665.9
Qu     168073 E=     -361.0353358948 steps=  353 RMS= 0.98009E-03 Markov E=    -361.0353570     t=   677666.9
Qu     168074 E=     -349.0737180383 steps=  801 RMS= 0.87758E-03 Markov E=    -361.0353359     t=   677670.2
Qu     168075 E=     -353.0834868117 steps=  456 RMS= 0.96089E-03 Markov E=    -361.0353359     t=   677671.7
Qu     168076 E=     -358.5772311291 steps=  447 RMS= 0.97005E-03 Markov E=    -361.0353359     t=   677673.2
Qu     168077 E=     -338.7224942934 steps=  463 RMS= 0.92112E-03 Markov E=    -361.0353359     t=   677674.7
Qu     168078 E=     -355.7482964405 steps=  453 RMS= 0.75579E-03 Markov E=    -361.0353359     t=   677676.2
Qu     168079 E=     -355.7482971854 steps=  348 RMS= 0.68701E-03 Markov E=    -361.0353359     t=   677677.2
Qu     168080 E=     -361.0353224157 steps=  323 RMS= 0.76656E-03 Markov E=    -361.0353359     t=   677678.1
Qu     168081 E=     -357.5989435600 steps=  403 RMS= 0.98372E-03 Markov E=    -361.0353224     t=   677679.3
Qu     168082 E=     -354.2173128431 steps=  598 RMS= 0.93758E-03 Markov E=    -361.0353224     t=   677681.6
Qu     168083 E=     -339.1221394207 steps=  520 RMS= 0.80716E-03 Markov E=    -361.0353224     t=   677683.5
Qu     168084 E=     -364.5422231951 steps=  430 RMS= 0.95936E-03 Markov E=    -361.0353224     t=   677684.9
Qu     168085 E=     -364.5422249378 steps=  376 RMS= 0.82910E-03 Markov E=    -364.5422232     t=   677686.0
Qu     168086 E=     -350.7485679885 steps=  739 RMS= 0.96239E-03 Markov E=    -364.5422249     t=   677689.1
Qu     168087 E=     -363.5560183598 steps=  429 RMS= 0.74680E-03 Markov E=    -364.5422249     t=   677690.4
Qu     168088 E=     -363.5560095926 steps=  303 RMS= 0.92221E-03 Markov E=    -363.5560184     t=   677691.3
Qu     168089 E=     -363.5559864588 steps=  284 RMS= 0.99671E-03 Markov E=    -363.5560096     t=   677692.0
Qu     168090 E=     -363.5560004589 steps=  308 RMS= 0.90405E-03 Markov E=    -363.5559865     t=   677692.8
Qu     168091 E=     -353.3551900218 steps=  349 RMS= 0.99982E-03 Markov E=    -363.5560005     t=   677693.8
Qu     168092 E=     -364.6109977218 steps=  471 RMS= 0.74943E-03 Markov E=    -363.5560005     t=   677695.4
Qu     168093 E=     -364.6109994423 steps=  451 RMS= 0.78434E-03 Markov E=    -364.6109977     t=   677696.9
Qu     168094 E=     -360.3473083302 steps=  299 RMS= 0.79149E-03 Markov E=    -364.6109994     t=   677697.7
Qu     168095 E=     -364.6109888501 steps=  473 RMS= 0.91559E-03 Markov E=    -364.6109994     t=   677699.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168096  did not converge
Qu     168096 E=  1644888.0755484130 steps= 5154 RMS= 0.16461E-01 Markov E=    -364.6109889     t=   677727.5
Qu     168097 E=     -338.6657095670 steps=  827 RMS= 0.79195E-03 Markov E=    -364.6109889     t=   677731.0
WARNING - Quench  168098  did not converge
Qu     168098 E=   610314.3508187062 steps=10000 RMS=  1.6661     Markov E=    -364.6109889     t=   677787.0
Qu     168099 E=     -364.6110033360 steps=  634 RMS= 0.94051E-03 Markov E=    -364.6109889     t=   677789.4
Qu     168100 E=     -364.6109577670 steps=  357 RMS= 0.82716E-03 Markov E=    -364.6110033     t=   677790.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     168101 E=     -350.3397957029 steps=  670 RMS= 0.90435E-03 Markov E=    -364.6109578     t=   677793.2
Qu     168102 E=     -339.7971031017 steps=  928 RMS= 0.77424E-03 Markov E=    -364.6109578     t=   677797.2
Qu     168103 E=     -360.9377100614 steps=  378 RMS= 0.94468E-03 Markov E=    -364.6109578     t=   677798.3
Qu     168104 E=     -336.9240851543 steps=  580 RMS= 0.82494E-03 Markov E=    -360.9377101     t=   677800.4
Qu     168105 E=     -363.1361633804 steps=  341 RMS= 0.93047E-03 Markov E=    -360.9377101     t=   677801.4
Qu     168106 E=     -353.1993509138 steps=  857 RMS= 0.57315E-03 Markov E=    -363.1361634     t=   677805.0
Qu     168107 E=     -363.1361940398 steps=  336 RMS= 0.93995E-03 Markov E=    -363.1361634     t=   677806.0
Qu     168108 E=     -350.0487621988 steps=  802 RMS= 0.90552E-03 Markov E=    -363.1361940     t=   677809.3
Qu     168109 E=     -347.9902450867 steps=  758 RMS= 0.97938E-03 Markov E=    -363.1361940     t=   677812.4
Qu     168110 E=     -363.1362000917 steps=  356 RMS= 0.93321E-03 Markov E=    -363.1361940     t=   677813.5
Qu     168111 E=     -352.7405362577 steps=  652 RMS= 0.98451E-03 Markov E=    -363.1362001     t=   677816.0
Qu     168112 E=     -337.0356136476 steps=  722 RMS= 0.77355E-03 Markov E=    -363.1362001     t=   677818.9
Qu     168113 E=     -363.1361898387 steps=  422 RMS= 0.97817E-03 Markov E=    -363.1362001     t=   677820.2
Qu     168114 E=     -355.1282193863 steps=  358 RMS= 0.74649E-03 Markov E=    -363.1361898     t=   677821.2
Qu     168115 E=     -363.1361750902 steps=  358 RMS= 0.99675E-03 Markov E=    -363.1361898     t=   677822.2
Qu     168116 E=     -363.1361809000 steps=  388 RMS= 0.96920E-03 Markov E=    -363.1361751     t=   677823.4
Qu     168117 E=     -353.2030512966 steps=  821 RMS= 0.71215E-03 Markov E=    -363.1361809     t=   677826.8
Qu     168118 E=     -363.1362033249 steps=  310 RMS= 0.81332E-03 Markov E=    -363.1361809     t=   677827.7
Qu     168119 E=     -363.1361943386 steps=  455 RMS= 0.90575E-03 Markov E=    -363.1362033     t=   677829.2
Qu     168120 E=     -363.1361931885 steps=  308 RMS= 0.74873E-03 Markov E=    -363.1361943     t=   677830.0
Qu     168121 E=     -355.1282098900 steps=  490 RMS= 0.99267E-03 Markov E=    -363.1361932     t=   677831.7
Qu     168122 E=     -363.1361489965 steps=  332 RMS= 0.80346E-03 Markov E=    -363.1361932     t=   677832.6
Qu     168123 E=     -363.1362086926 steps=  573 RMS= 0.96409E-03 Markov E=    -363.1361490     t=   677834.7
Qu     168124 E=     -348.3101997936 steps=  390 RMS= 0.92682E-03 Markov E=    -363.1362087     t=   677835.9
Qu     168125 E=     -363.1361969588 steps=  363 RMS= 0.76936E-03 Markov E=    -363.1362087     t=   677836.9
Qu     168126 E=     -363.1361918199 steps=  517 RMS= 0.99394E-03 Markov E=    -363.1361970     t=   677838.8
Qu     168127 E=     -362.3395980586 steps=  447 RMS= 0.94912E-03 Markov E=    -363.1361918     t=   677840.2
Qu     168128 E=     -349.5668296388 steps=  447 RMS= 0.71496E-03 Markov E=    -362.3395981     t=   677841.7
Qu     168129 E=     -351.5680018616 steps=  593 RMS= 0.87526E-03 Markov E=    -362.3395981     t=   677843.9
Qu     168130 E=     -361.5209377316 steps=  384 RMS= 0.77812E-03 Markov E=    -362.3395981     t=   677845.0
Qu     168131 E=     -354.7152179388 steps=  580 RMS= 0.77359E-03 Markov E=    -362.3395981     t=   677847.2
Qu     168132 E=     -345.3143323153 steps=  787 RMS= 0.95323E-03 Markov E=    -362.3395981     t=   677850.4
Qu     168133 E=     -350.8986583784 steps=  803 RMS= 0.65497E-03 Markov E=    -362.3395981     t=   677853.7
Qu     168134 E=     -362.3395649217 steps=  356 RMS= 0.87806E-03 Markov E=    -362.3395981     t=   677854.7
Qu     168135 E=     -354.3609070025 steps=  537 RMS= 0.86429E-03 Markov E=    -362.3395649     t=   677856.7
Qu     168136 E=     -354.7152029923 steps=  333 RMS= 0.83553E-03 Markov E=    -362.3395649     t=   677857.6
Qu     168137 E=     -362.3396185196 steps=  350 RMS= 0.76441E-03 Markov E=    -362.3395649     t=   677858.6
Qu     168138 E=     -351.5679895571 steps=  457 RMS= 0.83346E-03 Markov E=    -362.3396185     t=   677860.1
Qu     168139 E=     -342.4326738537 steps=  582 RMS= 0.95176E-03 Markov E=    -362.3396185     t=   677862.3
Qu     168140 E=     -362.3395983719 steps=  353 RMS= 0.70854E-03 Markov E=    -362.3396185     t=   677863.3
Qu     168141 E=     -362.3396136382 steps=  342 RMS= 0.93795E-03 Markov E=    -362.3395984     t=   677864.2
Qu     168142 E=     -349.3090254062 steps=  658 RMS= 0.69957E-03 Markov E=    -362.3396136     t=   677866.8
Qu     168143 E=     -358.4735526752 steps=  439 RMS= 0.99095E-03 Markov E=    -362.3396136     t=   677868.2
Qu     168144 E=     -351.5680173585 steps=  570 RMS= 0.82637E-03 Markov E=    -362.3396136     t=   677870.3
Qu     168145 E=     -351.5680008886 steps=  450 RMS= 0.89441E-03 Markov E=    -362.3396136     t=   677871.8
Qu     168146 E=     -349.3173384596 steps=  716 RMS= 0.85770E-03 Markov E=    -362.3396136     t=   677874.6
Qu     168147 E=     -356.5086961756 steps=  373 RMS= 0.71303E-03 Markov E=    -362.3396136     t=   677875.7
Qu     168148 E=     -362.3395875071 steps=  372 RMS= 0.96607E-03 Markov E=    -362.3396136     t=   677876.8
Qu     168149 E=     -341.8585122009 steps=  779 RMS= 0.92715E-03 Markov E=    -362.3395875     t=   677880.1
Qu     168150 E=     -351.5679869323 steps=  426 RMS= 0.92126E-03 Markov E=    -362.3395875     t=   677881.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     168151 E=     -351.5680187966 steps=  451 RMS= 0.63967E-03 Markov E=    -362.3395875     t=   677882.9
Qu     168152 E=     -349.6059539106 steps=  458 RMS= 0.99034E-03 Markov E=    -362.3395875     t=   677884.4
Qu     168153 E=     -351.5679980995 steps=  411 RMS= 0.92998E-03 Markov E=    -362.3395875     t=   677885.7
Qu     168154 E=     -355.4029560103 steps=  441 RMS= 0.96125E-03 Markov E=    -362.3395875     t=   677887.1
Qu     168155 E=     -351.5680177615 steps=  437 RMS= 0.98518E-03 Markov E=    -362.3395875     t=   677888.5
Qu     168156 E=     -340.2874423664 steps=  650 RMS= 0.79711E-03 Markov E=    -362.3395875     t=   677891.0
Qu     168157 E=     -354.7151994740 steps=  396 RMS= 0.84270E-03 Markov E=    -362.3395875     t=   677892.2
Qu     168158 E=     -349.3086747273 steps=  749 RMS= 0.89670E-03 Markov E=    -362.3395875     t=   677895.2
Qu     168159 E=     -361.5208985065 steps=  352 RMS= 0.81073E-03 Markov E=    -362.3395875     t=   677896.2
Qu     168160 E=     -341.8208858157 steps=  657 RMS= 0.58222E-03 Markov E=    -361.5208985     t=   677898.8
Qu     168161 E=     -349.3090102828 steps=  718 RMS= 0.50005E-03 Markov E=    -361.5208985     t=   677901.7
WARNING - Quench  168162  did not converge
Qu     168162 E=   940305.2328692606 steps=10000 RMS=  13.534     Markov E=    -361.5208985     t=   677957.1
Qu     168163 E=     -342.2520866538 steps= 1266 RMS= 0.83157E-03 Markov E=    -361.5208985     t=   677963.1
Qu     168164 E=     -354.7151917422 steps=  314 RMS= 0.97790E-03 Markov E=    -361.5208985     t=   677964.0
Qu     168165 E=     -358.4735829497 steps=  367 RMS= 0.92397E-03 Markov E=    -361.5208985     t=   677965.1
Qu     168166 E=     -351.5680158160 steps=  483 RMS= 0.97221E-03 Markov E=    -361.5208985     t=   677966.7
Qu     168167 E=     -351.5679969771 steps=  387 RMS= 0.87682E-03 Markov E=    -361.5208985     t=   677967.9
WARNING - Quench  168168  did not converge
Qu     168168 E=   942215.2642394397 steps=10000 RMS= 0.11711     Markov E=    -361.5208985     t=   678023.7
Qu     168169 E=     -362.3395802359 steps=  329 RMS= 0.89574E-03 Markov E=    -361.5208985     t=   678024.6
Qu     168170 E=     -349.3230355513 steps=  727 RMS= 0.68618E-03 Markov E=    -362.3395802     t=   678027.6
Qu     168171 E=     -351.5679129136 steps=  387 RMS= 0.96521E-03 Markov E=    -362.3395802     t=   678028.7
Qu     168172 E=     -340.3748872203 steps=  598 RMS= 0.99283E-03 Markov E=    -362.3395802     t=   678031.0
Qu     168173 E=     -351.5680030095 steps=  440 RMS= 0.91486E-03 Markov E=    -362.3395802     t=   678032.4
Qu     168174 E=     -351.5683108939 steps=  780 RMS= 0.84683E-03 Markov E=    -362.3395802     t=   678035.6
Qu     168175 E=     -351.5679891474 steps=  386 RMS= 0.98935E-03 Markov E=    -362.3395802     t=   678036.8
Qu     168176 E=     -349.3087223494 steps=  705 RMS= 0.73472E-03 Markov E=    -362.3395802     t=   678039.6
Qu     168177 E=     -359.2618990543 steps=  492 RMS= 0.98107E-03 Markov E=    -362.3395802     t=   678041.3
Qu     168178 E=     -403.0934876160 steps=  389 RMS= 0.79521E-03 Markov E=    -362.3395802     t=   678042.5
Qu     168179 E=     -398.2413475071 steps=  433 RMS= 0.91511E-03 Markov E=    -403.0934876     t=   678043.9
Qu     168180 E=     -399.8322731724 steps=  548 RMS= 0.87258E-03 Markov E=    -403.0934876     t=   678045.9
Qu     168181 E=     -402.4283461099 steps=  340 RMS= 0.93881E-03 Markov E=    -403.0934876     t=   678046.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168182  did not converge
Qu     168182 E=   563060.5079833654 steps= 6335 RMS= 0.54924E-02 Markov E=    -402.4283461     t=   678081.8
Qu     168183 E=     -392.0499683552 steps=  552 RMS= 0.94392E-03 Markov E=    -402.4283461     t=   678083.9
Qu     168184 E=     -395.6699846133 steps=  700 RMS= 0.98182E-03 Markov E=    -402.4283461     t=   678086.7
Qu     168185 E=     -387.0887911891 steps=  789 RMS= 0.93783E-03 Markov E=    -402.4283461     t=   678090.1
Qu     168186 E=     3314.5818483949 steps= 1152 RMS= 0.53208E-03 Markov E=    -402.4283461     t=   678095.5
Qu     168187 E=     -401.5619527518 steps=  708 RMS= 0.81209E-03 Markov E=    -402.4283461     t=   678098.4
Qu     168188 E=     -383.1817548946 steps=  897 RMS= 0.94901E-03 Markov E=    -401.5619528     t=   678102.2
Qu     168189 E=     -397.8708029555 steps=  496 RMS= 0.77521E-03 Markov E=    -401.5619528     t=   678103.9
Qu     168190 E=     -401.4338181587 steps=  431 RMS= 0.88051E-03 Markov E=    -401.5619528     t=   678105.3
Qu     168191 E=     -401.5619537362 steps=  348 RMS= 0.93469E-03 Markov E=    -401.5619528     t=   678106.3
Qu     168192 E=     -401.5619597336 steps=  323 RMS= 0.74453E-03 Markov E=    -401.5619537     t=   678107.2
Qu     168193 E=     -401.5618741259 steps=  325 RMS= 0.91251E-03 Markov E=    -401.5619597     t=   678108.2
Qu     168194 E=     -401.5619361378 steps=  406 RMS= 0.85749E-03 Markov E=    -401.5618741     t=   678109.4
Qu     168195 E=     -379.6411874971 steps=  739 RMS= 0.91371E-03 Markov E=    -401.5619361     t=   678112.4
Qu     168196 E=     -397.8707598616 steps=  369 RMS= 0.90739E-03 Markov E=    -401.5619361     t=   678113.5
Qu     168197 E=     -401.4338117592 steps=  442 RMS= 0.91964E-03 Markov E=    -401.5619361     t=   678114.9
Qu     168198 E=     -394.6015645561 steps=  583 RMS= 0.88825E-03 Markov E=    -401.5619361     t=   678117.1
Qu     168199 E=     -401.5619542683 steps=  325 RMS= 0.97989E-03 Markov E=    -401.5619361     t=   678118.0
Qu     168200 E=     -397.8707454737 steps=  462 RMS= 0.70603E-03 Markov E=    -401.5619543     t=   678119.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     168201 E=     -397.8708029714 steps=  394 RMS= 0.94924E-03 Markov E=    -397.8707455     t=   678120.7
Qu     168202 E=     -397.8740071948 steps=  609 RMS= 0.73622E-03 Markov E=    -397.8708030     t=   678123.1
Qu     168203 E=     -397.8768048628 steps=  551 RMS= 0.80864E-03 Markov E=    -397.8740072     t=   678125.0
Qu     168204 E=     -397.8707962863 steps=  411 RMS= 0.85407E-03 Markov E=    -397.8768049     t=   678126.3
Qu     168205 E=     -397.8708017407 steps=  411 RMS= 0.97143E-03 Markov E=    -397.8707963     t=   678127.5
Qu     168206 E=     -397.8707978108 steps=  428 RMS= 0.73073E-03 Markov E=    -397.8708017     t=   678128.9
Qu     168207 E=     -399.6208214939 steps=  530 RMS= 0.80642E-03 Markov E=    -397.8707978     t=   678130.8
Qu     168208 E=     -403.3050419071 steps=  558 RMS= 0.91736E-03 Markov E=    -399.6208215     t=   678132.8
Qu     168209 E=     -399.6211059800 steps=  561 RMS= 0.96479E-03 Markov E=    -403.3050419     t=   678134.8
Qu     168210 E=     -395.7608010380 steps=  679 RMS= 0.84556E-03 Markov E=    -403.3050419     t=   678137.5
Qu     168211 E=     -395.2709364807 steps=  494 RMS= 0.73446E-03 Markov E=    -403.3050419     t=   678139.2
Qu     168212 E=     -403.1523888426 steps=  359 RMS= 0.90515E-03 Markov E=    -403.3050419     t=   678140.3
Qu     168213 E=     -403.1523736522 steps=  371 RMS= 0.97146E-03 Markov E=    -403.1523888     t=   678141.4
Qu     168214 E=     -397.1054733556 steps=  454 RMS= 0.74604E-03 Markov E=    -403.1523737     t=   678142.9
Qu     168215 E=     -403.1523837070 steps=  352 RMS= 0.94316E-03 Markov E=    -403.1523737     t=   678143.9
Qu     168216 E=     -399.6207894507 steps=  445 RMS= 0.98203E-03 Markov E=    -403.1523837     t=   678145.3
Qu     168217 E=     -403.1523770845 steps=  352 RMS= 0.97956E-03 Markov E=    -403.1523837     t=   678146.3
Qu     168218 E=     -403.3036161922 steps=  403 RMS= 0.94483E-03 Markov E=    -403.1523771     t=   678147.5
Qu     168219 E=     -403.3036033078 steps=  453 RMS= 0.94022E-03 Markov E=    -403.3036162     t=   678149.0
Qu     168220 E=     -403.3036301193 steps=  407 RMS= 0.91134E-03 Markov E=    -403.3036033     t=   678150.3
Qu     168221 E=     -406.8514909831 steps=  432 RMS= 0.90779E-03 Markov E=    -403.3036301     t=   678151.6
Qu     168222 E=     -402.6103664768 steps=  577 RMS= 0.88446E-03 Markov E=    -406.8514910     t=   678153.8
Qu     168223 E=     -386.2535668000 steps=  512 RMS= 0.88149E-03 Markov E=    -406.8514910     t=   678155.6
Qu     168224 E=     -401.4499444560 steps=  417 RMS= 0.86771E-03 Markov E=    -406.8514910     t=   678156.9
Qu     168225 E=     -398.8409889016 steps=  442 RMS= 0.79767E-03 Markov E=    -406.8514910     t=   678158.3
Qu     168226 E=     -406.8514721596 steps=  358 RMS= 0.99299E-03 Markov E=    -406.8514910     t=   678159.3
Qu     168227 E=     -404.7361474934 steps=  709 RMS= 0.85543E-03 Markov E=    -406.8514722     t=   678162.2
Qu     168228 E=     -406.8514934511 steps=  392 RMS= 0.81483E-03 Markov E=    -406.8514722     t=   678163.4
Qu     168229 E=     -406.8514883140 steps=  424 RMS= 0.80985E-03 Markov E=    -406.8514935     t=   678164.8
Qu     168230 E=     -406.8514933105 steps=  352 RMS= 0.93582E-03 Markov E=    -406.8514883     t=   678165.8
Qu     168231 E=     -403.4537107562 steps=  684 RMS= 0.83071E-03 Markov E=    -406.8514933     t=   678168.5
Qu     168232 E=     -402.8082027022 steps=  463 RMS= 0.91437E-03 Markov E=    -406.8514933     t=   678170.0
Qu     168233 E=     -402.9008936643 steps=  466 RMS= 0.84955E-03 Markov E=    -406.8514933     t=   678171.6
Qu     168234 E=     -403.4702239936 steps=  680 RMS= 0.82702E-03 Markov E=    -406.8514933     t=   678174.2
Qu     168235 E=     -406.8514948774 steps=  318 RMS= 0.92931E-03 Markov E=    -406.8514933     t=   678175.1
Qu     168236 E=     -406.8514817353 steps=  275 RMS= 0.95562E-03 Markov E=    -406.8514949     t=   678175.8
Qu     168237 E=     -398.8409897739 steps=  516 RMS= 0.98137E-03 Markov E=    -406.8514817     t=   678177.6
Qu     168238 E=     -392.7582091426 steps=  535 RMS= 0.77585E-03 Markov E=    -406.8514817     t=   678179.5
Qu     168239 E=     -399.6080900221 steps=  559 RMS= 0.95230E-03 Markov E=    -406.8514817     t=   678181.6
Qu     168240 E=     -391.6599917736 steps=  496 RMS= 0.97341E-03 Markov E=    -406.8514817     t=   678183.3
Qu     168241 E=     -403.1523748608 steps=  533 RMS= 0.99180E-03 Markov E=    -406.8514817     t=   678185.2
Qu     168242 E=     -403.4742025213 steps=  524 RMS= 0.86947E-03 Markov E=    -406.8514817     t=   678187.0
Qu     168243 E=     -403.4537724924 steps=  399 RMS= 0.98658E-03 Markov E=    -406.8514817     t=   678188.2
Qu     168244 E=     -399.6081527861 steps=  511 RMS= 0.89872E-03 Markov E=    -406.8514817     t=   678190.0
Qu     168245 E=     -407.5223721631 steps=  538 RMS= 0.82787E-03 Markov E=    -406.8514817     t=   678191.9
Qu     168246 E=     -390.2467418316 steps=  646 RMS= 0.86266E-03 Markov E=    -407.5223722     t=   678194.4
Qu     168247 E=     -389.6068783833 steps=  439 RMS= 0.81023E-03 Markov E=    -407.5223722     t=   678195.8
Qu     168248 E=     -399.6208333339 steps=  566 RMS= 0.95641E-03 Markov E=    -407.5223722     t=   678197.9
Qu     168249 E=     -399.6208268971 steps=  505 RMS= 0.97918E-03 Markov E=    -407.5223722     t=   678199.6
Qu     168250 E=     -407.5223620689 steps=  419 RMS= 0.73860E-03 Markov E=    -407.5223722     t=   678200.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168251  did not converge
Qu     168251 E=   407369.3457322611 steps= 6637 RMS= 0.16157E-01 Markov E=    -407.5223621     t=   678237.7
Qu     168252 E=     -407.5223789879 steps=  348 RMS= 0.98073E-03 Markov E=    -407.5223621     t=   678238.7
Qu     168253 E=     -397.9820949267 steps=  425 RMS= 0.92686E-03 Markov E=    -407.5223790     t=   678240.0
Qu     168254 E=     -403.3036013808 steps=  414 RMS= 0.93891E-03 Markov E=    -407.5223790     t=   678241.3
Qu     168255 E=     -392.1851730312 steps=  680 RMS= 0.75048E-03 Markov E=    -407.5223790     t=   678244.0
Qu     168256 E=     -407.5223696689 steps=  370 RMS= 0.87445E-03 Markov E=    -407.5223790     t=   678245.1
Qu     168257 E=     -393.5891760683 steps=  546 RMS= 0.76780E-03 Markov E=    -407.5223697     t=   678247.0
Qu     168258 E=     -407.5223652165 steps=  468 RMS= 0.78573E-03 Markov E=    -407.5223697     t=   678248.6
Qu     168259 E=     -399.6202502814 steps=  777 RMS= 0.97941E-03 Markov E=    -407.5223652     t=   678251.6
Qu     168260 E=     -403.1761718479 steps=  502 RMS= 0.96494E-03 Markov E=    -407.5223652     t=   678253.4
Qu     168261 E=     -399.6203578778 steps=  693 RMS= 0.95727E-03 Markov E=    -407.5223652     t=   678256.1
Qu     168262 E=     -403.1523925272 steps=  451 RMS= 0.68032E-03 Markov E=    -407.5223652     t=   678257.6
Qu     168263 E=     -396.2073753048 steps=  704 RMS= 0.86223E-03 Markov E=    -407.5223652     t=   678260.4
Qu     168264 E=     -407.5223527826 steps=  354 RMS= 0.94360E-03 Markov E=    -407.5223652     t=   678261.4
Qu     168265 E=     -397.9820271829 steps=  330 RMS= 0.98561E-03 Markov E=    -407.5223528     t=   678262.3
Qu     168266 E=     -403.1548765690 steps=  673 RMS= 0.94942E-03 Markov E=    -407.5223528     t=   678264.9
Qu     168267 E=     -397.9820872973 steps=  328 RMS= 0.85561E-03 Markov E=    -407.5223528     t=   678265.8
Qu     168268 E=     -403.1523973972 steps=  492 RMS= 0.79940E-03 Markov E=    -407.5223528     t=   678267.5
Qu     168269 E=     -407.5223671920 steps=  322 RMS= 0.86122E-03 Markov E=    -407.5223528     t=   678268.4
Qu     168270 E=     -399.6208230138 steps=  644 RMS= 0.61891E-03 Markov E=    -407.5223672     t=   678270.8
Qu     168271 E=     -386.7096254257 steps=  877 RMS= 0.80502E-03 Markov E=    -407.5223672     t=   678274.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168272  did not converge
Qu     168272 E=     -383.2642244892 steps=  995 RMS= 0.14256     Markov E=    -407.5223672     t=   678279.0
Qu     168273 E=     -407.5223647951 steps=  361 RMS= 0.85993E-03 Markov E=    -407.5223672     t=   678280.0
Qu     168274 E=     -393.6644574266 steps=  446 RMS= 0.93868E-03 Markov E=    -407.5223648     t=   678281.5
Qu     168275 E=     -407.5223440015 steps=  321 RMS= 0.90921E-03 Markov E=    -407.5223648     t=   678282.4
Qu     168276 E=     -407.5223652930 steps=  328 RMS= 0.84203E-03 Markov E=    -407.5223440     t=   678283.3
Qu     168277 E=     -396.1987660818 steps=  513 RMS= 0.85404E-03 Markov E=    -407.5223653     t=   678285.0
Qu     168278 E=     -396.7096701475 steps=  441 RMS= 0.76688E-03 Markov E=    -407.5223653     t=   678286.4
Qu     168279 E=     -407.5223904822 steps=  640 RMS= 0.95039E-03 Markov E=    -407.5223653     t=   678288.9
Qu     168280 E=     -396.3558101657 steps=  529 RMS= 0.95116E-03 Markov E=    -407.5223905     t=   678290.8
Qu     168281 E=     -399.6212499105 steps=  716 RMS= 0.84469E-03 Markov E=    -407.5223905     t=   678293.6
Qu     168282 E=     -403.1523741037 steps=  434 RMS= 0.96429E-03 Markov E=    -407.5223905     t=   678295.0
Qu     168283 E=     -407.5223863084 steps=  332 RMS= 0.74650E-03 Markov E=    -407.5223905     t=   678295.9
Qu     168284 E=     -399.6208286763 steps=  459 RMS= 0.88411E-03 Markov E=    -407.5223863     t=   678297.4
Qu     168285 E=     -397.9820672255 steps=  373 RMS= 0.92276E-03 Markov E=    -407.5223863     t=   678298.5
Qu     168286 E=     -403.1523592549 steps=  467 RMS= 0.97352E-03 Markov E=    -407.5223863     t=   678300.1
Qu     168287 E=     -386.8921820101 steps=  607 RMS= 0.82680E-03 Markov E=    -407.5223863     t=   678302.4
Qu     168288 E=     -382.8473482930 steps=  615 RMS= 0.79888E-03 Markov E=    -407.5223863     t=   678304.7
Qu     168289 E=     -406.5356519399 steps=  753 RMS= 0.99771E-03 Markov E=    -407.5223863     t=   678307.8
Qu     168290 E=     -407.5223851551 steps=  334 RMS= 0.69987E-03 Markov E=    -407.5223863     t=   678308.8
Qu     168291 E=     -395.2364050994 steps=  662 RMS= 0.78898E-03 Markov E=    -407.5223852     t=   678311.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168292  did not converge
Qu     168292 E=   557880.2119441289 steps= 8007 RMS= 0.75173E-02 Markov E=    -407.5223852     t=   678355.4
Qu     168293 E=     -403.1524000882 steps=  412 RMS= 0.90675E-03 Markov E=    -407.5223852     t=   678356.6
Qu     168294 E=     -407.5223532002 steps=  341 RMS= 0.90579E-03 Markov E=    -407.5223852     t=   678357.6
Qu     168295 E=     -403.1523985176 steps=  427 RMS= 0.76626E-03 Markov E=    -407.5223532     t=   678358.9
Qu     168296 E=     -403.1523969093 steps=  484 RMS= 0.80059E-03 Markov E=    -407.5223532     t=   678360.5
Qu     168297 E=     -403.3036418038 steps=  503 RMS= 0.99822E-03 Markov E=    -407.5223532     t=   678362.3
Qu     168298 E=     -403.1523684351 steps=  583 RMS= 0.99205E-03 Markov E=    -407.5223532     t=   678364.4
Qu     168299 E=     -403.1523651609 steps=  334 RMS= 0.96565E-03 Markov E=    -403.1523684     t=   678365.3
Qu     168300 E=     -403.1523540913 steps=  369 RMS= 0.85232E-03 Markov E=    -403.1523652     t=   678366.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     168301 E=     -403.1523919861 steps=  434 RMS= 0.81724E-03 Markov E=    -403.1523541     t=   678367.8
Qu     168302 E=     -403.1523651528 steps=  373 RMS= 0.91750E-03 Markov E=    -403.1523920     t=   678369.2
Qu     168303 E=     -403.1523057192 steps=  332 RMS= 0.99420E-03 Markov E=    -403.1523652     t=   678370.1
Qu     168304 E=     -403.1524018006 steps=  415 RMS= 0.97885E-03 Markov E=    -403.1523057     t=   678371.4
Qu     168305 E=     -399.6208091961 steps=  455 RMS= 0.93189E-03 Markov E=    -403.1524018     t=   678372.9
Qu     168306 E=     -399.6208111168 steps=  447 RMS= 0.90608E-03 Markov E=    -399.6208092     t=   678374.3
Qu     168307 E=     -399.6207979308 steps=  398 RMS= 0.82853E-03 Markov E=    -399.6208111     t=   678375.5
Qu     168308 E=     -403.1523676250 steps=  389 RMS= 0.95498E-03 Markov E=    -399.6207979     t=   678376.7
Qu     168309 E=     -399.3819128099 steps=  766 RMS= 0.47361E-03 Markov E=    -403.1523676     t=   678379.8
Qu     168310 E=     -399.6207948367 steps=  354 RMS= 0.97717E-03 Markov E=    -403.1523676     t=   678380.8
Qu     168311 E=     -403.1523906487 steps=  409 RMS= 0.98593E-03 Markov E=    -403.1523676     t=   678382.1
Qu     168312 E=     -395.4184460801 steps=  487 RMS= 0.91499E-03 Markov E=    -403.1523906     t=   678383.8
Qu     168313 E=     -399.6208250412 steps=  447 RMS= 0.86663E-03 Markov E=    -403.1523906     t=   678385.2
Qu     168314 E=     -403.1523620277 steps=  395 RMS= 0.75750E-03 Markov E=    -403.1523906     t=   678386.4
Qu     168315 E=     -406.8515031016 steps=  434 RMS= 0.65181E-03 Markov E=    -403.1523620     t=   678387.8
Qu     168316 E=     -406.8514986028 steps=  500 RMS= 0.77405E-03 Markov E=    -406.8515031     t=   678389.6
Qu     168317 E=     -403.1523894718 steps=  518 RMS= 0.93437E-03 Markov E=    -406.8514986     t=   678391.4
Qu     168318 E=     -399.6208348960 steps=  535 RMS= 0.83049E-03 Markov E=    -406.8514986     t=   678393.3
Qu     168319 E=     -403.4741131867 steps=  520 RMS= 0.84816E-03 Markov E=    -406.8514986     t=   678395.2
Qu     168320 E=     -406.8514808937 steps=  325 RMS= 0.95846E-03 Markov E=    -406.8514986     t=   678396.1
Qu     168321 E=     -403.4537648248 steps=  475 RMS= 0.90837E-03 Markov E=    -406.8514809     t=   678397.7
Qu     168322 E=     -410.9032072360 steps=  363 RMS= 0.73409E-03 Markov E=    -406.8514809     t=   678398.8
Qu     168323 E=     -410.9032047334 steps=  391 RMS= 0.83729E-03 Markov E=    -410.9032072     t=   678399.9
Qu     168324 E=     -406.8148020969 steps=  448 RMS= 0.79237E-03 Markov E=    -410.9032047     t=   678401.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168325  did not converge
Qu     168325 E=   557870.3580025223 steps= 4609 RMS= 0.79615E-02 Markov E=    -410.9032047     t=   678427.1
Qu     168326 E=     -410.9032219595 steps=  375 RMS= 0.86292E-03 Markov E=    -410.9032047     t=   678428.2
Qu     168327 E=     -401.2720275297 steps=  505 RMS= 0.98006E-03 Markov E=    -410.9032220     t=   678430.0
Qu     168328 E=     -406.1870995394 steps=  402 RMS= 0.95612E-03 Markov E=    -410.9032220     t=   678431.3
Qu     168329 E=     -394.5391185415 steps=  499 RMS= 0.96583E-03 Markov E=    -410.9032220     t=   678433.0
Qu     168330 E=     -406.1871341659 steps=  546 RMS= 0.96744E-03 Markov E=    -410.9032220     t=   678435.0
Qu     168331 E=     -406.1871197461 steps=  383 RMS= 0.95638E-03 Markov E=    -410.9032220     t=   678436.2
Qu     168332 E=     -410.9032162006 steps=  363 RMS= 0.79737E-03 Markov E=    -410.9032220     t=   678437.3
Qu     168333 E=     -388.5183306790 steps=  709 RMS= 0.85311E-03 Markov E=    -410.9032162     t=   678440.2
Qu     168334 E=     -406.1871220033 steps=  398 RMS= 0.87730E-03 Markov E=    -410.9032162     t=   678441.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168335  did not converge
Qu     168335 E=   557866.3726399543 steps= 4494 RMS= 0.64036E-02 Markov E=    -410.9032162     t=   678467.0
Qu     168336 E=     -410.9032652108 steps=  579 RMS= 0.99999E-03 Markov E=    -410.9032162     t=   678469.2
Qu     168337 E=     -400.3237253390 steps=  431 RMS= 0.86912E-03 Markov E=    -410.9032652     t=   678470.5
Qu     168338 E=     -406.5302173930 steps=  557 RMS= 0.94750E-03 Markov E=    -410.9032652     t=   678472.6
Qu     168339 E=     -403.6626693642 steps=  513 RMS= 0.96005E-03 Markov E=    -410.9032652     t=   678474.5
Qu     168340 E=     -406.1871109173 steps=  409 RMS= 0.96142E-03 Markov E=    -410.9032652     t=   678475.7
Qu     168341 E=     -406.1871409147 steps=  483 RMS= 0.87126E-03 Markov E=    -410.9032652     t=   678477.4
Qu     168342 E=     -410.9032062550 steps=  412 RMS= 0.84116E-03 Markov E=    -410.9032652     t=   678478.6
Qu     168343 E=     -400.3237017518 steps=  367 RMS= 0.96875E-03 Markov E=    -410.9032063     t=   678479.7
Qu     168344 E=     -410.9032218506 steps=  341 RMS= 0.85681E-03 Markov E=    -410.9032063     t=   678480.7
Qu     168345 E=     -410.9031913943 steps=  370 RMS= 0.93166E-03 Markov E=    -410.9032219     t=   678481.8
Qu     168346 E=     -390.7123994293 steps= 1152 RMS= 0.83813E-03 Markov E=    -410.9031914     t=   678487.1
Qu     168347 E=     -410.9032334545 steps=  415 RMS= 0.94038E-03 Markov E=    -410.9031914     t=   678488.4
Qu     168348 E=     -410.9032283478 steps=  417 RMS= 0.96949E-03 Markov E=    -410.9032335     t=   678489.7
Qu     168349 E=     -399.7569858156 steps=  560 RMS= 0.99387E-03 Markov E=    -410.9032283     t=   678491.8
Qu     168350 E=     -406.1871327217 steps=  397 RMS= 0.95731E-03 Markov E=    -410.9032283     t=   678493.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
WARNING - Quench  168351  did not converge
Qu     168351 E=   940265.6343026183 steps=10000 RMS=  11.177     Markov E=    -410.9032283     t=   678548.9
Qu     168352 E=     -410.9032121168 steps=  423 RMS= 0.86254E-03 Markov E=    -410.9032283     t=   678550.2
Qu     168353 E=     -400.8593688923 steps=  352 RMS= 0.82793E-03 Markov E=    -410.9032121     t=   678551.2
Qu     168354 E=     -410.9200117961 steps=  577 RMS= 0.87933E-03 Markov E=    -410.9032121     t=   678553.4
Qu     168355 E=     -406.1871023721 steps=  479 RMS= 0.99620E-03 Markov E=    -410.9200118     t=   678555.0
Qu     168356 E=     -407.9483627959 steps=  422 RMS= 0.86686E-03 Markov E=    -410.9200118     t=   678556.4
Qu     168357 E=     -410.9032122009 steps=  309 RMS= 0.81552E-03 Markov E=    -410.9200118     t=   678557.2
Qu     168358 E=     -410.9032121084 steps=  336 RMS= 0.93817E-03 Markov E=    -410.9032122     t=   678558.2
Qu     168359 E=     -400.9469903020 steps=  365 RMS= 0.87479E-03 Markov E=    -410.9032121     t=   678559.2
Qu     168360 E=     -395.7300940331 steps=  761 RMS= 0.88196E-03 Markov E=    -410.9032121     t=   678562.4
Qu     168361 E=     -410.9032259836 steps=  370 RMS= 0.97234E-03 Markov E=    -410.9032121     t=   678563.5
Qu     168362 E=     -405.3011835058 steps=  496 RMS= 0.82476E-03 Markov E=    -410.9032260     t=   678565.2
Qu     168363 E=     -378.6599792085 steps=  676 RMS= 0.68036E-03 Markov E=    -410.9032260     t=   678567.9
WARNING - Quench  168364  did not converge
Qu     168364 E=  1644849.1131142350 steps=10000 RMS= 0.16248     Markov E=    -410.9032260     t=   678625.2
Qu     168365 E=     -406.5295336052 steps=  639 RMS= 0.78590E-03 Markov E=    -410.9032260     t=   678627.8
Qu     168366 E=     -410.9032201386 steps=  473 RMS= 0.79578E-03 Markov E=    -410.9032260     t=   678629.4
Qu     168367 E=     -410.9032258713 steps=  350 RMS= 0.97980E-03 Markov E=    -410.9032201     t=   678630.4
Qu     168368 E=     -410.9032197449 steps=  364 RMS= 0.84641E-03 Markov E=    -410.9032259     t=   678631.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168369  did not converge
Qu     168369 E=   407363.7793022512 steps= 6678 RMS= 0.45517E-02 Markov E=    -410.9032197     t=   678669.5
Qu     168370 E=     -406.5295340906 steps=  588 RMS= 0.85499E-03 Markov E=    -410.9032197     t=   678671.7
Qu     168371 E=     -410.9032129352 steps=  413 RMS= 0.99162E-03 Markov E=    -410.9032197     t=   678673.0
Qu     168372 E=     -404.4727252301 steps=  416 RMS= 0.75801E-03 Markov E=    -410.9032129     t=   678674.3
Qu     168373 E=     -397.3347958162 steps=  770 RMS= 0.85838E-03 Markov E=    -410.9032129     t=   678677.5
Qu     168374 E=     -401.2719901618 steps=  504 RMS= 0.90781E-03 Markov E=    -410.9032129     t=   678679.2
Qu     168375 E=     -397.3604643632 steps=  524 RMS= 0.97754E-03 Markov E=    -410.9032129     t=   678681.1
WARNING - Quench  168376  did not converge
Qu     168376 E=  1740581.8083157610 steps=10000 RMS= 0.33151     Markov E=    -410.9032129     t=   678738.0
Qu     168377 E=     -392.3461208300 steps=  658 RMS= 0.87754E-03 Markov E=    -410.9032129     t=   678740.7
Qu     168378 E=     -402.9679221651 steps=  466 RMS= 0.96862E-03 Markov E=    -410.9032129     t=   678742.3
Qu     168379 E=     -405.9879188931 steps=  675 RMS= 0.77871E-03 Markov E=    -410.9032129     t=   678745.0
Qu     168380 E=     -410.9032267587 steps=  340 RMS= 0.79906E-03 Markov E=    -410.9032129     t=   678746.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168381  did not converge
Qu     168381 E=  1014864.3472973980 steps= 8742 RMS= 0.53162E-01 Markov E=    -410.9032268     t=   678795.5
Qu     168382 E=     -406.1871350171 steps=  438 RMS= 0.72190E-03 Markov E=    -410.9032268     t=   678796.9
Qu     168383 E=     -410.9032198008 steps=  320 RMS= 0.94555E-03 Markov E=    -410.9032268     t=   678797.8
Qu     168384 E=     -410.9031575264 steps=  350 RMS= 0.97981E-03 Markov E=    -410.9032198     t=   678798.8
Qu     168385 E=     -409.5114742751 steps=  369 RMS= 0.95199E-03 Markov E=    -410.9031575     t=   678799.9
Qu     168386 E=     -406.8413194775 steps=  505 RMS= 0.97927E-03 Markov E=    -409.5114743     t=   678801.7
Qu     168387 E=     -409.5114849592 steps=  393 RMS= 0.94259E-03 Markov E=    -409.5114743     t=   678802.8
Qu     168388 E=     -398.8782081580 steps=  472 RMS= 0.89102E-03 Markov E=    -409.5114850     t=   678804.5
Qu     168389 E=     -409.5114757466 steps=  357 RMS= 0.99602E-03 Markov E=    -409.5114850     t=   678805.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168390  did not converge
Qu     168390 E=   418586.6918763889 steps= 7231 RMS= 0.34395E-02 Markov E=    -409.5114757     t=   678845.9
Qu     168391 E=     -409.5114386248 steps=  351 RMS= 0.93858E-03 Markov E=    -409.5114757     t=   678847.0
Qu     168392 E=     -409.5114890502 steps=  355 RMS= 0.59556E-03 Markov E=    -409.5114386     t=   678848.0
Qu     168393 E=     -395.9045715102 steps=  585 RMS= 0.97017E-03 Markov E=    -409.5114891     t=   678850.2
Qu     168394 E=     -406.8148074350 steps=  534 RMS= 0.95614E-03 Markov E=    -409.5114891     t=   678852.1
Qu     168395 E=     -409.5114605783 steps=  316 RMS= 0.90390E-03 Markov E=    -409.5114891     t=   678853.0
Qu     168396 E=     -406.8148114525 steps=  551 RMS= 0.74817E-03 Markov E=    -409.5114606     t=   678855.1
Qu     168397 E=     -409.5114553550 steps=  396 RMS= 0.92629E-03 Markov E=    -409.5114606     t=   678856.3
Qu     168398 E=     -406.1549636812 steps=  492 RMS= 0.98948E-03 Markov E=    -409.5114554     t=   678858.1
Qu     168399 E=     -409.5114199510 steps=  364 RMS= 0.99695E-03 Markov E=    -409.5114554     t=   678859.2
Qu     168400 E=     -397.3776142817 steps=  732 RMS= 0.93265E-03 Markov E=    -409.5114200     t=   678862.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     168401 E=     -402.7111490138 steps=  463 RMS= 0.77037E-03 Markov E=    -409.5114200     t=   678863.9
Qu     168402 E=     -400.2908322207 steps=  474 RMS= 0.98202E-03 Markov E=    -409.5114200     t=   678865.5
Qu     168403 E=     -409.5114772747 steps=  368 RMS= 0.97115E-03 Markov E=    -409.5114200     t=   678866.6
Qu     168404 E=     -407.5603143710 steps=  420 RMS= 0.88876E-03 Markov E=    -409.5114773     t=   678867.9
Qu     168405 E=     -394.0410451120 steps=  461 RMS= 0.79841E-03 Markov E=    -409.5114773     t=   678869.5
Qu     168406 E=     -380.5896118730 steps=  558 RMS= 0.91930E-03 Markov E=    -409.5114773     t=   678871.5
Qu     168407 E=     -406.8412716753 steps=  790 RMS= 0.63048E-03 Markov E=    -409.5114773     t=   678874.9
Qu     168408 E=     -406.8147848660 steps=  451 RMS= 0.85325E-03 Markov E=    -409.5114773     t=   678876.4
Qu     168409 E=     -406.1493145151 steps=  559 RMS= 0.79001E-03 Markov E=    -409.5114773     t=   678878.4
Qu     168410 E=     -409.5114693653 steps=  359 RMS= 0.83928E-03 Markov E=    -409.5114773     t=   678879.5
Qu     168411 E=     -410.9032329162 steps=  361 RMS= 0.88973E-03 Markov E=    -409.5114694     t=   678880.6
Qu     168412 E=     -400.6287786824 steps=  798 RMS= 0.93652E-03 Markov E=    -410.9032329     t=   678884.0
Qu     168413 E=     -403.8027016717 steps=  490 RMS= 0.94395E-03 Markov E=    -410.9032329     t=   678885.7
Qu     168414 E=     -398.5939539464 steps=  488 RMS= 0.99655E-03 Markov E=    -410.9032329     t=   678887.3
Qu     168415 E=     -410.9233468065 steps=  743 RMS= 0.96261E-03 Markov E=    -410.9032329     t=   678890.5
Qu     168416 E=     -410.9033153903 steps=  434 RMS= 0.88971E-03 Markov E=    -410.9233468     t=   678891.9
Qu     168417 E=     -406.5433225797 steps=  627 RMS= 0.86972E-03 Markov E=    -410.9033154     t=   678894.3
WARNING - Quench  168418  did not converge
Qu     168418 E=  1003923.8071127130 steps=10000 RMS= 0.27074     Markov E=    -410.9033154     t=   678952.0
Qu     168419 E=     -410.9031913475 steps=  401 RMS= 0.96295E-03 Markov E=    -410.9033154     t=   678953.2
Qu     168420 E=     -388.4958058741 steps=  652 RMS= 0.97326E-03 Markov E=    -410.9031913     t=   678955.9
Qu     168421 E=     -405.0485881028 steps=  591 RMS= 0.90172E-03 Markov E=    -410.9031913     t=   678958.1
Qu     168422 E=     -410.9032216669 steps=  324 RMS= 0.93420E-03 Markov E=    -410.9031913     t=   678959.0
Qu     168423 E=     -406.1871406538 steps=  470 RMS= 0.83073E-03 Markov E=    -410.9032217     t=   678960.7
Qu     168424 E=     -401.6910625990 steps=  508 RMS= 0.98765E-03 Markov E=    -410.9032217     t=   678962.5
Qu     168425 E=     -406.1871128415 steps=  489 RMS= 0.99107E-03 Markov E=    -410.9032217     t=   678964.2
Qu     168426 E=     -410.9032199317 steps=  369 RMS= 0.97870E-03 Markov E=    -410.9032217     t=   678965.3
Qu     168427 E=     -410.9032030285 steps=  313 RMS= 0.87094E-03 Markov E=    -410.9032199     t=   678966.1
Qu     168428 E=     -400.8593847917 steps=  398 RMS= 0.88486E-03 Markov E=    -410.9032030     t=   678967.4
Qu     168429 E=     -410.9032014520 steps=  388 RMS= 0.91258E-03 Markov E=    -410.9032030     t=   678968.6
Qu     168430 E=     -406.1870661749 steps=  512 RMS= 0.93258E-03 Markov E=    -410.9032015     t=   678970.4
Qu     168431 E=     -406.8514638410 steps=  718 RMS= 0.92010E-03 Markov E=    -410.9032015     t=   678973.4
Qu     168432 E=     -382.0903904774 steps=  809 RMS= 0.90164E-03 Markov E=    -406.8514638     t=   678976.9
Qu     168433 E=     -406.6551095885 steps=  951 RMS= 0.68094E-03 Markov E=    -406.8514638     t=   678981.3
Qu     168434 E=     -406.6556733820 steps=  492 RMS= 0.82885E-03 Markov E=    -406.6551096     t=   678983.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168435  did not converge
Qu     168435 E=   609775.7571088310 steps= 7295 RMS= 0.82654E-02 Markov E=    -406.6556734     t=   679025.9
Qu     168436 E=     -406.6556540618 steps=  437 RMS= 0.84186E-03 Markov E=    -406.6556734     t=   679027.3
Qu     168437 E=     -406.6551359255 steps=  485 RMS= 0.95043E-03 Markov E=    -406.6556541     t=   679029.0
Qu     168438 E=     -406.6556753500 steps=  416 RMS= 0.97951E-03 Markov E=    -406.6551359     t=   679030.3
Qu     168439 E=     -403.5908150055 steps=  551 RMS= 0.97985E-03 Markov E=    -406.6556753     t=   679032.4
Qu     168440 E=     -406.3775790934 steps=  438 RMS= 0.98680E-03 Markov E=    -406.6556753     t=   679033.9
Qu     168441 E=     -406.3775993462 steps=  449 RMS= 0.91338E-03 Markov E=    -406.3775791     t=   679035.4
Qu     168442 E=     -392.0718643172 steps=  709 RMS= 0.85654E-03 Markov E=    -406.3775993     t=   679038.2
Qu     168443 E=     -395.7737589167 steps=  437 RMS= 0.91481E-03 Markov E=    -406.3775993     t=   679039.6
Qu     168444 E=     -406.7212899234 steps=  402 RMS= 0.88772E-03 Markov E=    -406.3775993     t=   679040.8
Qu     168445 E=     -406.7213103646 steps=  383 RMS= 0.84009E-03 Markov E=    -406.7212899     t=   679042.0
Qu     168446 E=     -406.7212752320 steps=  328 RMS= 0.99649E-03 Markov E=    -406.7213104     t=   679042.9
Qu     168447 E=     -406.7212966684 steps=  712 RMS= 0.96397E-03 Markov E=    -406.7212752     t=   679045.9
Qu     168448 E=     -403.5295240260 steps=  517 RMS= 0.91078E-03 Markov E=    -406.7212967     t=   679047.8
Qu     168449 E=     -406.7212849798 steps=  351 RMS= 0.99346E-03 Markov E=    -406.7212967     t=   679048.8
Qu     168450 E=     -411.4537940135 steps=  417 RMS= 0.89528E-03 Markov E=    -406.7212850     t=   679050.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     168451 E=     -406.7212869726 steps=  361 RMS= 0.97384E-03 Markov E=    -411.4537940     t=   679051.2
Qu     168452 E=     -411.4449135266 steps=  357 RMS= 0.96248E-03 Markov E=    -411.4537940     t=   679052.2
Qu     168453 E=     -387.7938542411 steps=  705 RMS= 0.87224E-03 Markov E=    -411.4449135     t=   679055.2
Qu     168454 E=     -411.4449253281 steps=  601 RMS= 0.98950E-03 Markov E=    -411.4449135     t=   679057.5
Qu     168455 E=     -402.5351138665 steps=  974 RMS= 0.93998E-03 Markov E=    -411.4449253     t=   679062.0
Qu     168456 E=     -401.7977634803 steps=  556 RMS= 0.88254E-03 Markov E=    -411.4449253     t=   679064.2
Qu     168457 E=     -411.4448828321 steps=  343 RMS= 0.96321E-03 Markov E=    -411.4449253     t=   679065.1
Qu     168458 E=     -402.6196773461 steps=  921 RMS= 0.59816E-03 Markov E=    -411.4448828     t=   679069.2
Qu     168459 E=     -411.4448752586 steps=  414 RMS= 0.95642E-03 Markov E=    -411.4448828     t=   679070.6
Qu     168460 E=     -401.7977632514 steps=  460 RMS= 0.90677E-03 Markov E=    -411.4448753     t=   679072.1
Qu     168461 E=     -406.7212819557 steps=  409 RMS= 0.93729E-03 Markov E=    -411.4448753     t=   679073.4
Qu     168462 E=     -411.4448751223 steps=  346 RMS= 0.96678E-03 Markov E=    -411.4448753     t=   679074.4
Qu     168463 E=     -411.4448883119 steps=  358 RMS= 0.97750E-03 Markov E=    -411.4448751     t=   679075.4
Qu     168464 E=     -410.8371898443 steps=  389 RMS= 0.88895E-03 Markov E=    -411.4448883     t=   679076.6
Qu     168465 E=     -406.7212973442 steps=  387 RMS= 0.86006E-03 Markov E=    -411.4448883     t=   679077.8
Qu     168466 E=     -411.4449008022 steps=  400 RMS= 0.87434E-03 Markov E=    -411.4448883     t=   679079.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168467  did not converge
Qu     168467 E=   147670.1094578865 steps= 3888 RMS= 0.49430E-02 Markov E=    -411.4449008     t=   679100.7
Qu     168468 E=     -411.4449011754 steps=  365 RMS= 0.91001E-03 Markov E=    -411.4449008     t=   679101.8
Qu     168469 E=     -411.4449137287 steps=  377 RMS= 0.86121E-03 Markov E=    -411.4449012     t=   679102.9
Qu     168470 E=     -399.0499673198 steps=  414 RMS= 0.93199E-03 Markov E=    -411.4449137     t=   679104.2
Qu     168471 E=     -411.4448982500 steps=  329 RMS= 0.81144E-03 Markov E=    -411.4449137     t=   679105.1
Qu     168472 E=     -411.4448998944 steps=  296 RMS= 0.89559E-03 Markov E=    -411.4448983     t=   679105.9
Qu     168473 E=     -411.4449063129 steps=  343 RMS= 0.81708E-03 Markov E=    -411.4448999     t=   679106.9
Qu     168474 E=     -411.4449185693 steps=  414 RMS= 0.83867E-03 Markov E=    -411.4449063     t=   679108.2
Qu     168475 E=     -406.7217038362 steps=  787 RMS= 0.83655E-03 Markov E=    -411.4449186     t=   679111.5
Qu     168476 E=     -406.7212195900 steps=  603 RMS= 0.94339E-03 Markov E=    -411.4449186     t=   679113.8
Qu     168477 E=     -396.3873699153 steps=  591 RMS= 0.88134E-03 Markov E=    -411.4449186     t=   679116.0
Qu     168478 E=     -395.9571141711 steps=  492 RMS= 0.83695E-03 Markov E=    -411.4449186     t=   679117.7
Qu     168479 E=     -406.7213002711 steps=  423 RMS= 0.83897E-03 Markov E=    -411.4449186     t=   679119.0
Qu     168480 E=     -401.6701378703 steps=  737 RMS= 0.58984E-03 Markov E=    -411.4449186     t=   679122.1
Qu     168481 E=     -406.7213054715 steps=  552 RMS= 0.91618E-03 Markov E=    -411.4449186     t=   679124.2
Qu     168482 E=     -406.7212765471 steps=  389 RMS= 0.97415E-03 Markov E=    -411.4449186     t=   679125.4
Qu     168483 E=     -409.5114885102 steps=  517 RMS= 0.94559E-03 Markov E=    -411.4449186     t=   679127.2
Qu     168484 E=     -411.4449001824 steps=  295 RMS= 0.98690E-03 Markov E=    -411.4449186     t=   679128.0
Qu     168485 E=     -406.7212634110 steps=  557 RMS= 0.96350E-03 Markov E=    -411.4449002     t=   679130.0
Qu     168486 E=     -389.8464890465 steps=  736 RMS= 0.85605E-03 Markov E=    -411.4449002     t=   679133.1
Qu     168487 E=     -399.0499489131 steps=  354 RMS= 0.72685E-03 Markov E=    -411.4449002     t=   679134.1
Qu     168488 E=     -406.7490057273 steps=  499 RMS= 0.95228E-03 Markov E=    -411.4449002     t=   679135.9
Qu     168489 E=     -406.7212990445 steps=  356 RMS= 0.82619E-03 Markov E=    -411.4449002     t=   679136.9
Qu     168490 E=     -400.8140211944 steps=  951 RMS= 0.90242E-03 Markov E=    -411.4449002     t=   679141.3
Qu     168491 E=     -411.4449082275 steps=  373 RMS= 0.78744E-03 Markov E=    -411.4449002     t=   679142.4
Qu     168492 E=     -406.7213144371 steps=  503 RMS= 0.93487E-03 Markov E=    -411.4449082     t=   679144.2
Qu     168493 E=     -406.7212582365 steps=  762 RMS= 0.99692E-03 Markov E=    -411.4449082     t=   679147.5
Qu     168494 E=     -401.7977612998 steps=  493 RMS= 0.99700E-03 Markov E=    -411.4449082     t=   679149.2
Qu     168495 E=     -406.7212549366 steps=  486 RMS= 0.99561E-03 Markov E=    -411.4449082     t=   679150.9
Qu     168496 E=     -406.7218517888 steps=  501 RMS= 0.91731E-03 Markov E=    -411.4449082     t=   679152.7
Qu     168497 E=     -411.4448856099 steps=  296 RMS= 0.98986E-03 Markov E=    -411.4449082     t=   679153.5
Qu     168498 E=     -399.0500480986 steps=  601 RMS= 0.82330E-03 Markov E=    -411.4448856     t=   679155.8
Qu     168499 E=     -406.7224579593 steps=  581 RMS= 0.96974E-03 Markov E=    -411.4448856     t=   679157.9
Qu     168500 E=     -411.4449023070 steps=  327 RMS= 0.78086E-03 Markov E=    -411.4448856     t=   679158.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     168501 E=     -402.9912596382 steps=  519 RMS= 0.73816E-03 Markov E=    -411.4449023     t=   679160.8
Qu     168502 E=     -411.4448869419 steps=  379 RMS= 0.86448E-03 Markov E=    -411.4449023     t=   679162.0
Qu     168503 E=     -410.8371858153 steps=  505 RMS= 0.62283E-03 Markov E=    -411.4448869     t=   679163.8
Qu     168504 E=     -410.8371998497 steps=  527 RMS= 0.92529E-03 Markov E=    -410.8371858     t=   679165.7
Qu     168505 E=     -398.7514776012 steps=  423 RMS= 0.95175E-03 Markov E=    -410.8371998     t=   679167.1
Qu     168506 E=     -409.1865561048 steps=  809 RMS= 0.69653E-03 Markov E=    -410.8371998     t=   679170.6
Qu     168507 E=     -410.8371911472 steps=  485 RMS= 0.74252E-03 Markov E=    -409.1865561     t=   679172.3
Qu     168508 E=     -396.8287955582 steps=  566 RMS= 0.79467E-03 Markov E=    -410.8371911     t=   679174.4
Qu     168509 E=     -410.8371853794 steps=  372 RMS= 0.78193E-03 Markov E=    -410.8371911     t=   679175.5
Qu     168510 E=     -392.5453912003 steps=  525 RMS= 0.94174E-03 Markov E=    -410.8371854     t=   679177.4
Qu     168511 E=     -396.6653027647 steps=  521 RMS= 0.96240E-03 Markov E=    -410.8371854     t=   679179.3
Qu     168512 E=     -407.0380555296 steps=  507 RMS= 0.80958E-03 Markov E=    -410.8371854     t=   679181.1
Qu     168513 E=     -407.0575939269 steps=  477 RMS= 0.96204E-03 Markov E=    -410.8371854     t=   679182.7
Qu     168514 E=     -410.8372017924 steps=  375 RMS= 0.78795E-03 Markov E=    -410.8371854     t=   679183.8
Qu     168515 E=     -407.0380734568 steps=  407 RMS= 0.76354E-03 Markov E=    -410.8372018     t=   679185.1
Qu     168516 E=     -399.1823596641 steps=  450 RMS= 0.93512E-03 Markov E=    -410.8372018     t=   679186.6
Qu     168517 E=     -410.8371728867 steps=  384 RMS= 0.92623E-03 Markov E=    -410.8372018     t=   679187.7
Qu     168518 E=     -389.7412380263 steps=  705 RMS= 0.87661E-03 Markov E=    -410.8371729     t=   679190.6
Qu     168519 E=     -407.0380676797 steps=  499 RMS= 0.99365E-03 Markov E=    -410.8371729     t=   679192.3
Qu     168520 E=     -410.8371555192 steps=  337 RMS= 0.88458E-03 Markov E=    -410.8371729     t=   679193.3
WARNING - Quench  168521  did not converge
Qu     168521 E=  1740584.7687150000 steps=10000 RMS=  15.128     Markov E=    -410.8371555     t=   679250.4
Qu     168522 E=     -395.1293518673 steps=  712 RMS= 0.92316E-03 Markov E=    -410.8371555     t=   679253.3
Qu     168523 E=     -410.8371837953 steps=  321 RMS= 0.99819E-03 Markov E=    -410.8371555     t=   679254.1
Qu     168524 E=     -411.4448779456 steps=  338 RMS= 0.90349E-03 Markov E=    -410.8371838     t=   679255.1
Qu     168525 E=     -411.4449143447 steps=  346 RMS= 0.74651E-03 Markov E=    -411.4448779     t=   679256.1
Qu     168526 E=     -386.1045306828 steps=  684 RMS= 0.98457E-03 Markov E=    -411.4449143     t=   679258.9
Qu     168527 E=     -389.3134352350 steps=  580 RMS= 0.65584E-03 Markov E=    -411.4449143     t=   679261.1
Qu     168528 E=     -406.7212807980 steps=  401 RMS= 0.77165E-03 Markov E=    -411.4449143     t=   679262.4
Qu     168529 E=     -406.7212990818 steps=  597 RMS= 0.78920E-03 Markov E=    -411.4449143     t=   679264.7
Qu     168530 E=     -406.7213111528 steps=  492 RMS= 0.89454E-03 Markov E=    -411.4449143     t=   679266.4
Qu     168531 E=     -406.7213106853 steps=  415 RMS= 0.66661E-03 Markov E=    -411.4449143     t=   679267.7
Qu     168532 E=     -386.4899719981 steps=  411 RMS= 0.92238E-03 Markov E=    -411.4449143     t=   679269.0
Qu     168533 E=     -389.5155829115 steps=  818 RMS= 0.78859E-03 Markov E=    -411.4449143     t=   679272.6
Qu     168534 E=     -411.2995066269 steps=  406 RMS= 0.96670E-03 Markov E=    -411.4449143     t=   679273.9
Qu     168535 E=     -406.5292992806 steps=  672 RMS= 0.94260E-03 Markov E=    -411.2995066     t=   679276.6
Qu     168536 E=     -400.6201277057 steps=  403 RMS= 0.93788E-03 Markov E=    -411.2995066     t=   679277.9
Qu     168537 E=     -384.0294703625 steps=  715 RMS= 0.79287E-03 Markov E=    -411.2995066     t=   679280.9
Qu     168538 E=     -411.2995120112 steps=  515 RMS= 0.75356E-03 Markov E=    -411.2995066     t=   679282.7
Qu     168539 E=     -398.9549414655 steps=  507 RMS= 0.87363E-03 Markov E=    -411.2995120     t=   679284.5
Qu     168540 E=     -407.0092984725 steps=  356 RMS= 0.89541E-03 Markov E=    -411.2995120     t=   679285.6
Qu     168541 E=     -410.9032096574 steps=  414 RMS= 0.97874E-03 Markov E=    -411.2995120     t=   679286.9
Qu     168542 E=     -406.1871239867 steps=  439 RMS= 0.97274E-03 Markov E=    -410.9032097     t=   679288.3
Qu     168543 E=     -406.5293649751 steps=  435 RMS= 0.99069E-03 Markov E=    -410.9032097     t=   679289.8
Qu     168544 E=     -410.9032218044 steps=  416 RMS= 0.82923E-03 Markov E=    -410.9032097     t=   679291.1
Qu     168545 E=     -406.5294678260 steps=  580 RMS= 0.85089E-03 Markov E=    -410.9032218     t=   679293.3
Qu     168546 E=     -408.2507883677 steps=  490 RMS= 0.85403E-03 Markov E=    -410.9032218     t=   679295.0
Qu     168547 E=     -402.0152435973 steps=  772 RMS= 0.94998E-03 Markov E=    -410.9032218     t=   679298.3
Qu     168548 E=     -400.8593768074 steps=  402 RMS= 0.95948E-03 Markov E=    -410.9032218     t=   679299.6
Qu     168549 E=     -397.6504751735 steps=  607 RMS= 0.87614E-03 Markov E=    -410.9032218     t=   679301.9
Qu     168550 E=     -410.9032180537 steps=  375 RMS= 0.92161E-03 Markov E=    -410.9032218     t=   679303.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     168551 E=     -400.8593755472 steps=  927 RMS= 0.94137E-03 Markov E=    -410.9032181     t=   679307.2
Qu     168552 E=     -410.9032227974 steps=  412 RMS= 0.88317E-03 Markov E=    -410.9032181     t=   679308.5
Qu     168553 E=     -406.1871285860 steps=  559 RMS= 0.90405E-03 Markov E=    -410.9032228     t=   679310.6
Qu     168554 E=     -406.1870968585 steps=  419 RMS= 0.88088E-03 Markov E=    -410.9032228     t=   679311.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168555  did not converge
Qu     168555 E=  1454353.5376557040 steps= 7834 RMS= 0.20403E-01 Markov E=    -410.9032228     t=   679356.7
Qu     168556 E=     -410.9032133100 steps=  599 RMS= 0.90163E-03 Markov E=    -410.9032228     t=   679359.0
Qu     168557 E=     -401.1400595470 steps=  610 RMS= 0.98221E-03 Markov E=    -410.9032133     t=   679361.4
Qu     168558 E=     -393.4836945469 steps=  451 RMS= 0.88899E-03 Markov E=    -410.9032133     t=   679362.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168559  did not converge
Qu     168559 E=   557872.9848439827 steps= 7131 RMS= 0.14620E-01 Markov E=    -410.9032133     t=   679403.7
Qu     168560 E=     -391.3213393962 steps=  521 RMS= 0.96387E-03 Markov E=    -410.9032133     t=   679405.5
Qu     168561 E=     -409.5114931882 steps=  422 RMS= 0.98504E-03 Markov E=    -410.9032133     t=   679406.9
Qu     168562 E=     -406.1871285670 steps=  419 RMS= 0.91189E-03 Markov E=    -410.9032133     t=   679408.2
Qu     168563 E=     -406.2077519601 steps=  538 RMS= 0.96635E-03 Markov E=    -410.9032133     t=   679410.2
Qu     168564 E=     -410.9032023964 steps=  321 RMS= 0.82821E-03 Markov E=    -410.9032133     t=   679411.1
Qu     168565 E=     -410.9032130552 steps=  299 RMS= 0.92333E-03 Markov E=    -410.9032024     t=   679411.9
Qu     168566 E=     -406.1871368732 steps=  421 RMS= 0.84652E-03 Markov E=    -410.9032131     t=   679413.3
Qu     168567 E=     -410.9032227735 steps=  515 RMS= 0.91143E-03 Markov E=    -410.9032131     t=   679415.1
Qu     168568 E=     -379.9258699823 steps=  494 RMS= 0.99396E-03 Markov E=    -410.9032228     t=   679416.8
Qu     168569 E=     -383.4029559438 steps=  717 RMS= 0.94405E-03 Markov E=    -410.9032228     t=   679419.6
Qu     168570 E=     -394.4283940007 steps=  593 RMS= 0.84323E-03 Markov E=    -410.9032228     t=   679421.9
Qu     168571 E=     -410.9032336228 steps=  463 RMS= 0.86178E-03 Markov E=    -410.9032228     t=   679423.4
Qu     168572 E=     -410.9031933510 steps=  354 RMS= 0.97190E-03 Markov E=    -410.9032336     t=   679424.5
Qu     168573 E=     -398.9991830790 steps=  493 RMS= 0.87657E-03 Markov E=    -410.9031934     t=   679426.1
Qu     168574 E=     -401.1711825074 steps=  532 RMS= 0.88943E-03 Markov E=    -410.9031934     t=   679428.1
Qu     168575 E=     -406.5265974953 steps=  653 RMS= 0.83715E-03 Markov E=    -410.9031934     t=   679430.6
Qu     168576 E=     -388.7283812162 steps=  788 RMS= 0.69270E-03 Markov E=    -410.9031934     t=   679434.0
Qu     168577 E=     -406.1871352273 steps=  527 RMS= 0.98219E-03 Markov E=    -410.9031934     t=   679435.9
Qu     168578 E=     -411.2994940057 steps=  351 RMS= 0.87735E-03 Markov E=    -410.9031934     t=   679436.9
Qu     168579 E=     -399.0086455649 steps=  360 RMS= 0.69007E-03 Markov E=    -411.2994940     t=   679438.0
Qu     168580 E=     -411.2995332705 steps=  499 RMS= 0.79141E-03 Markov E=    -411.2994940     t=   679439.7
Qu     168581 E=     -401.5558329967 steps=  431 RMS= 0.94343E-03 Markov E=    -411.2995333     t=   679441.1
Qu     168582 E=     -399.0086333172 steps=  355 RMS= 0.97054E-03 Markov E=    -411.2995333     t=   679442.1
Qu     168583 E=     -410.9032024477 steps=  375 RMS= 0.98960E-03 Markov E=    -411.2995333     t=   679443.3
Qu     168584 E=     -403.4134856642 steps=  437 RMS= 0.98023E-03 Markov E=    -410.9032024     t=   679444.7
Qu     168585 E=     -400.8593587581 steps=  576 RMS= 0.95906E-03 Markov E=    -410.9032024     t=   679446.8
Qu     168586 E=     -410.9032008919 steps=  628 RMS= 0.96141E-03 Markov E=    -410.9032024     t=   679449.3
Qu     168587 E=     -389.1927480012 steps=  724 RMS= 0.94235E-03 Markov E=    -410.9032009     t=   679452.2
Qu     168588 E=     -410.9032077467 steps=  335 RMS= 0.93360E-03 Markov E=    -410.9032009     t=   679453.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168589  did not converge
Qu     168589 E=   163571.4759958846 steps=  188 RMS=  149.87     Markov E=    -410.9032077     t=   679454.0
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     168590 E=     -410.9032016458 steps=  797 RMS= 0.89056E-03 Markov E=    -410.9032077     t=   679457.4
Qu     168591 E=     -399.2810604521 steps=  567 RMS= 0.96704E-03 Markov E=    -410.9032016     t=   679459.6
Qu     168592 E=     -407.9483711420 steps=  647 RMS= 0.94508E-03 Markov E=    -410.9032016     t=   679462.2
Qu     168593 E=     -410.9032159208 steps=  318 RMS= 0.87325E-03 Markov E=    -410.9032016     t=   679463.1
Qu     168594 E=     -410.9032261989 steps=  683 RMS= 0.98096E-03 Markov E=    -410.9032159     t=   679465.9
Qu     168595 E=     -410.9032081406 steps=  392 RMS= 0.91252E-03 Markov E=    -410.9032262     t=   679467.1
Qu     168596 E=     -372.9837886784 steps=  882 RMS= 0.94156E-03 Markov E=    -410.9032081     t=   679471.0
Qu     168597 E=     -406.1871283069 steps=  416 RMS= 0.98753E-03 Markov E=    -410.9032081     t=   679472.3
Qu     168598 E=     -401.4105017561 steps=  440 RMS= 0.86797E-03 Markov E=    -410.9032081     t=   679473.8
Qu     168599 E=     -400.3237109198 steps=  343 RMS= 0.96476E-03 Markov E=    -410.9032081     t=   679474.7
Qu     168600 E=     -406.1871192314 steps=  431 RMS= 0.88464E-03 Markov E=    -410.9032081     t=   679476.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     168601 E=     -406.5295540149 steps=  439 RMS= 0.74549E-03 Markov E=    -410.9032081     t=   679477.6
Qu     168602 E=     -398.9991939304 steps=  534 RMS= 0.82468E-03 Markov E=    -410.9032081     t=   679479.6
Qu     168603 E=     -399.5536489839 steps=  567 RMS= 0.97674E-03 Markov E=    -410.9032081     t=   679481.7
Qu     168604 E=     -388.8515554969 steps=  474 RMS= 0.89095E-03 Markov E=    -410.9032081     t=   679483.3
Qu     168605 E=     -410.9080711929 steps=  960 RMS= 0.96229E-03 Markov E=    -410.9032081     t=   679487.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168606  did not converge
Qu     168606 E=     -391.0895894565 steps=  996 RMS= 0.12387E-01 Markov E=    -410.9080712     t=   679492.2
Qu     168607 E=     -410.9032106022 steps=  332 RMS= 0.78401E-03 Markov E=    -410.9080712     t=   679493.1
Qu     168608 E=     -406.1892468166 steps=  446 RMS= 0.84013E-03 Markov E=    -410.9032106     t=   679494.5
Qu     168609 E=     -406.1871158259 steps=  373 RMS= 0.72251E-03 Markov E=    -410.9032106     t=   679495.6
Qu     168610 E=     -404.4727310758 steps=  440 RMS= 0.61616E-03 Markov E=    -410.9032106     t=   679497.1
Qu     168611 E=     -406.5110247017 steps=  552 RMS= 0.91394E-03 Markov E=    -410.9032106     t=   679499.1
Qu     168612 E=     -396.8433981482 steps=  588 RMS= 0.74802E-03 Markov E=    -410.9032106     t=   679501.4
Qu     168613 E=     -410.9032099008 steps=  373 RMS= 0.95523E-03 Markov E=    -410.9032106     t=   679502.5
Qu     168614 E=     -410.9233240118 steps=  851 RMS= 0.83109E-03 Markov E=    -410.9032099     t=   679506.2
Qu     168615 E=     -410.9032151313 steps=  333 RMS= 0.96000E-03 Markov E=    -410.9233240     t=   679507.1
Qu     168616 E=     -410.9032189617 steps=  347 RMS= 0.63632E-03 Markov E=    -410.9032151     t=   679508.1
Qu     168617 E=     -403.5265597891 steps=  484 RMS= 0.76652E-03 Markov E=    -410.9032190     t=   679509.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168618  did not converge
Qu     168618 E=     -396.6640913627 steps=  988 RMS= 0.48318E-02 Markov E=    -410.9032190     t=   679514.3
Qu     168619 E=     -400.6604184728 steps=  516 RMS= 0.98065E-03 Markov E=    -410.9032190     t=   679516.1
WARNING - Quench  168620  did not converge
Qu     168620 E=  4181113.4898623380 steps=10000 RMS=  2.4685     Markov E=    -410.9032190     t=   679574.0
Qu     168621 E=     -410.9032222445 steps=  445 RMS= 0.88988E-03 Markov E=    -410.9032190     t=   679575.5
Qu     168622 E=     -410.9032084431 steps=  382 RMS= 0.92670E-03 Markov E=    -410.9032222     t=   679576.6
Qu     168623 E=     -410.9032052358 steps=  432 RMS= 0.99871E-03 Markov E=    -410.9032084     t=   679578.0
Qu     168624 E=     -388.6167647067 steps=  657 RMS= 0.96076E-03 Markov E=    -410.9032052     t=   679580.7
Qu     168625 E=     -410.9032238475 steps=  473 RMS= 0.92242E-03 Markov E=    -410.9032052     t=   679582.3
Qu     168626 E=     -406.5295439808 steps=  490 RMS= 0.92398E-03 Markov E=    -410.9032238     t=   679584.0
Qu     168627 E=     -406.1871337319 steps=  364 RMS= 0.87255E-03 Markov E=    -410.9032238     t=   679585.0
Qu     168628 E=     -411.2995599375 steps=  510 RMS= 0.82699E-03 Markov E=    -410.9032238     t=   679586.8
Qu     168629 E=     -411.2994884211 steps=  322 RMS= 0.96149E-03 Markov E=    -411.2995599     t=   679587.7
Qu     168630 E=     -403.9564452716 steps=  357 RMS= 0.76257E-03 Markov E=    -411.2994884     t=   679588.8
Qu     168631 E=     -411.2994872943 steps=  340 RMS= 0.99163E-03 Markov E=    -411.2994884     t=   679589.7
Qu     168632 E=     -406.5331934869 steps=  512 RMS= 0.87404E-03 Markov E=    -411.2994873     t=   679591.6
Qu     168633 E=     -406.5372415847 steps=  675 RMS= 0.97086E-03 Markov E=    -411.2994873     t=   679594.2
Qu     168634 E=     -406.2644126101 steps=  784 RMS= 0.64313E-03 Markov E=    -411.2994873     t=   679597.4
Qu     168635 E=     -411.2995158949 steps=  334 RMS= 0.89000E-03 Markov E=    -411.2994873     t=   679598.3
Qu     168636 E=     -411.2995184398 steps=  327 RMS= 0.67626E-03 Markov E=    -411.2995159     t=   679599.2
Qu     168637 E=     -386.2767075313 steps=  459 RMS= 0.90457E-03 Markov E=    -411.2995184     t=   679600.7
Qu     168638 E=     -394.3061507118 steps=  821 RMS= 0.74506E-03 Markov E=    -411.2995184     t=   679604.2
Qu     168639 E=     -406.5295340626 steps=  434 RMS= 0.85090E-03 Markov E=    -411.2995184     t=   679605.6
Qu     168640 E=     -397.9194929769 steps=  475 RMS= 0.82282E-03 Markov E=    -411.2995184     t=   679607.2
Qu     168641 E=     -411.2995032020 steps=  338 RMS= 0.87334E-03 Markov E=    -411.2995184     t=   679608.2
Qu     168642 E=     -391.2756981777 steps=  630 RMS= 0.98713E-03 Markov E=    -411.2995032     t=   679610.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168643  did not converge
Qu     168643 E=   557883.0206098156 steps= 6228 RMS= 0.30144E-02 Markov E=    -411.2995032     t=   679645.7
Qu     168644 E=     -406.5295159656 steps=  377 RMS= 0.94520E-03 Markov E=    -411.2995032     t=   679646.9
Qu     168645 E=     -411.2994966341 steps=  334 RMS= 0.94830E-03 Markov E=    -411.2995032     t=   679647.8
Qu     168646 E=     -399.0086390881 steps=  416 RMS= 0.98028E-03 Markov E=    -411.2994966     t=   679649.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168647  did not converge
Qu     168647 E=  1014857.2365044590 steps= 5885 RMS= 0.10030E-01 Markov E=    -411.2994966     t=   679682.5
Qu     168648 E=     -389.7302825090 steps=  799 RMS= 0.99169E-03 Markov E=    -411.2994966     t=   679686.0
Qu     168649 E=     -406.5295550186 steps=  410 RMS= 0.91578E-03 Markov E=    -411.2994966     t=   679687.3
Qu     168650 E=     -394.0027854754 steps=  512 RMS= 0.93261E-03 Markov E=    -411.2994966     t=   679689.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     168651 E=     4460.0798428179 steps=  837 RMS= 0.88034E-03 Markov E=    -411.2994966     t=   679692.7
Qu     168652 E=     -395.7791150388 steps=  709 RMS= 0.96312E-03 Markov E=    -411.2994966     t=   679695.6
Qu     168653 E=     -395.7584557864 steps=  629 RMS= 0.74407E-03 Markov E=    -411.2994966     t=   679698.0
Qu     168654 E=     -389.2707530631 steps=  969 RMS= 0.81575E-03 Markov E=    -411.2994966     t=   679702.4
Qu     168655 E=     -411.2995100174 steps=  554 RMS= 0.86160E-03 Markov E=    -411.2994966     t=   679704.4
Qu     168656 E=     -406.5304188635 steps=  686 RMS= 0.97274E-03 Markov E=    -411.2995100     t=   679707.1
Qu     168657 E=     -398.9549240203 steps=  587 RMS= 0.98263E-03 Markov E=    -411.2995100     t=   679709.4
Qu     168658 E=     -411.2995159763 steps=  695 RMS= 0.93223E-03 Markov E=    -411.2995100     t=   679712.2
Qu     168659 E=     -393.2813236046 steps=  569 RMS= 0.77807E-03 Markov E=    -411.2995160     t=   679714.3
Qu     168660 E=     -411.2995013275 steps=  350 RMS= 0.84947E-03 Markov E=    -411.2995160     t=   679715.4
WARNING - Quench  168661  did not converge
Qu     168661 E=  2740816.9701990010 steps=10000 RMS=  2.6149     Markov E=    -411.2995013     t=   679771.7
Qu     168662 E=     -411.2995998724 steps=  702 RMS= 0.75719E-03 Markov E=    -411.2995013     t=   679774.7
Qu     168663 E=     -406.5356870381 steps=  642 RMS= 0.94800E-03 Markov E=    -411.2995999     t=   679777.2
Qu     168664 E=     -386.8694925425 steps=  743 RMS= 0.72202E-03 Markov E=    -411.2995999     t=   679780.3
Qu     168665 E=     -408.3451985582 steps=  666 RMS= 0.86142E-03 Markov E=    -411.2995999     t=   679783.1
Qu     168666 E=     -402.3490458462 steps=  685 RMS= 0.98207E-03 Markov E=    -411.2995999     t=   679785.9
Qu     168667 E=     -389.4714091792 steps=  912 RMS= 0.96434E-03 Markov E=    -411.2995999     t=   679789.8
Qu     168668 E=     -406.5295565566 steps=  422 RMS= 0.71849E-03 Markov E=    -411.2995999     t=   679791.1
Qu     168669 E=     -399.0086489069 steps=  329 RMS= 0.83045E-03 Markov E=    -411.2995999     t=   679792.1
Qu     168670 E=     -408.3452296645 steps=  455 RMS= 0.70707E-03 Markov E=    -411.2995999     t=   679793.6
Qu     168671 E=     -411.2995012796 steps=  368 RMS= 0.99362E-03 Markov E=    -411.2995999     t=   679794.7
Qu     168672 E=     -398.9549667917 steps=  395 RMS= 0.76285E-03 Markov E=    -411.2995013     t=   679795.9
Qu     168673 E=     -394.8201814052 steps=  774 RMS= 0.85868E-03 Markov E=    -411.2995013     t=   679799.2
Qu     168674 E=     -411.2995156932 steps=  386 RMS= 0.89451E-03 Markov E=    -411.2995013     t=   679800.4
Qu     168675 E=     -411.2995297646 steps=  490 RMS= 0.90726E-03 Markov E=    -411.2995157     t=   679802.1
Qu     168676 E=     -396.3877398102 steps=  579 RMS= 0.98029E-03 Markov E=    -411.2995298     t=   679804.4
Qu     168677 E=     -411.2995253889 steps=  406 RMS= 0.72683E-03 Markov E=    -411.2995298     t=   679805.7
Qu     168678 E=     -411.2995964722 steps=  441 RMS= 0.98998E-03 Markov E=    -411.2995254     t=   679807.1
Qu     168679 E=     -400.9097758467 steps=  480 RMS= 0.92235E-03 Markov E=    -411.2995965     t=   679808.8
Qu     168680 E=     -411.0630166508 steps=  947 RMS= 0.95364E-03 Markov E=    -411.2995965     t=   679813.0
Qu     168681 E=     -406.5365797690 steps=  755 RMS= 0.86258E-03 Markov E=    -411.0630167     t=   679816.3
Qu     168682 E=     -394.5796725954 steps=  646 RMS= 0.93693E-03 Markov E=    -411.0630167     t=   679818.9
Qu     168683 E=     -398.9549275835 steps=  439 RMS= 0.97341E-03 Markov E=    -411.0630167     t=   679820.4
Qu     168684 E=     -397.1974386873 steps=  693 RMS= 0.83393E-03 Markov E=    -411.0630167     t=   679823.2
Qu     168685 E=     -388.4078646867 steps=  780 RMS= 0.81712E-03 Markov E=    -411.0630167     t=   679826.5
Qu     168686 E=     -409.4293148125 steps=  544 RMS= 0.85394E-03 Markov E=    -411.0630167     t=   679828.5
Qu     168687 E=     -400.6201418537 steps=  424 RMS= 0.89030E-03 Markov E=    -411.0630167     t=   679829.8
Qu     168688 E=     -390.3698619059 steps=  524 RMS= 0.61418E-03 Markov E=    -411.0630167     t=   679831.7
Qu     168689 E=     -405.0413759918 steps=  697 RMS= 0.88857E-03 Markov E=    -411.0630167     t=   679834.5
Qu     168690 E=     -406.5372815799 steps=  703 RMS= 0.73375E-03 Markov E=    -411.0630167     t=   679837.3
Qu     168691 E=     -411.2995262038 steps=  617 RMS= 0.82499E-03 Markov E=    -411.0630167     t=   679839.8
Qu     168692 E=     -407.0093303235 steps=  342 RMS= 0.91024E-03 Markov E=    -411.2995262     t=   679840.7
Qu     168693 E=     -406.5295279234 steps=  494 RMS= 0.97119E-03 Markov E=    -411.2995262     t=   679842.4
Qu     168694 E=     -400.2058019736 steps=  591 RMS= 0.76649E-03 Markov E=    -411.2995262     t=   679844.7
Qu     168695 E=     -405.3119552019 steps=  808 RMS= 0.94872E-03 Markov E=    -411.2995262     t=   679848.2
Qu     168696 E=     -389.0923854498 steps=  850 RMS= 0.90473E-03 Markov E=    -411.2995262     t=   679851.7
Qu     168697 E=     -411.2995068021 steps=  326 RMS= 0.81208E-03 Markov E=    -411.2995262     t=   679852.7
Qu     168698 E=     -395.7993063624 steps=  962 RMS= 0.47143E-03 Markov E=    -411.2995068     t=   679857.0
Qu     168699 E=     -411.2995226527 steps=  324 RMS= 0.91331E-03 Markov E=    -411.2995068     t=   679857.9
Qu     168700 E=     -401.8802568958 steps=  806 RMS= 0.91064E-03 Markov E=    -411.2995227     t=   679861.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     168701 E=     -411.2995145694 steps=  399 RMS= 0.94678E-03 Markov E=    -411.2995227     t=   679862.7
Qu     168702 E=     -395.7660352154 steps=  599 RMS= 0.90256E-03 Markov E=    -411.2995146     t=   679865.0
Qu     168703 E=     -400.8595448267 steps=  524 RMS= 0.82349E-03 Markov E=    -411.2995146     t=   679867.0
Qu     168704 E=     -406.5295530782 steps=  453 RMS= 0.90618E-03 Markov E=    -411.2995146     t=   679868.5
Qu     168705 E=     -398.9549586542 steps=  392 RMS= 0.87487E-03 Markov E=    -411.2995146     t=   679869.7
Qu     168706 E=     -411.2995594716 steps=  483 RMS= 0.95595E-03 Markov E=    -411.2995146     t=   679871.3
Qu     168707 E=     -406.5295569087 steps=  403 RMS= 0.84263E-03 Markov E=    -411.2995595     t=   679872.6
Qu     168708 E=     -406.5003499995 steps=  705 RMS= 0.92268E-03 Markov E=    -411.2995595     t=   679875.5
Qu     168709 E=     -411.2994099172 steps=  340 RMS= 0.87160E-03 Markov E=    -411.2995595     t=   679876.4
Qu     168710 E=     -397.3589559550 steps=  462 RMS= 0.61770E-03 Markov E=    -411.2994099     t=   679878.0
Qu     168711 E=     -395.4799688964 steps=  408 RMS= 0.83265E-03 Markov E=    -411.2994099     t=   679879.3
Qu     168712 E=     -389.9409133673 steps=  611 RMS= 0.88205E-03 Markov E=    -411.2994099     t=   679881.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168713  did not converge
Qu     168713 E=   563069.2385178722 steps= 5704 RMS= 0.26681E-01 Markov E=    -411.2994099     t=   679914.3
Qu     168714 E=     -411.2995723917 steps=  627 RMS= 0.84710E-03 Markov E=    -411.2994099     t=   679916.8
Qu     168715 E=     -406.5295377111 steps=  413 RMS= 0.83111E-03 Markov E=    -411.2995724     t=   679918.1
Qu     168716 E=     -391.5224728896 steps=  451 RMS= 0.67745E-03 Markov E=    -411.2995724     t=   679919.6
Qu     168717 E=     -406.5295529072 steps=  450 RMS= 0.79706E-03 Markov E=    -411.2995724     t=   679921.1
Qu     168718 E=     -406.5295474420 steps=  427 RMS= 0.78944E-03 Markov E=    -411.2995724     t=   679922.5
Qu     168719 E=     -404.8016510267 steps= 1324 RMS= 0.92265E-03 Markov E=    -411.2995724     t=   679928.7
Qu     168720 E=     -410.9032183538 steps=  395 RMS= 0.75627E-03 Markov E=    -411.2995724     t=   679930.0
Qu     168721 E=     -406.5295577460 steps=  579 RMS= 0.90367E-03 Markov E=    -411.2995724     t=   679932.2
Qu     168722 E=     -391.3745435428 steps=  482 RMS= 0.55407E-03 Markov E=    -411.2995724     t=   679933.9
Qu     168723 E=     -406.5299502817 steps=  496 RMS= 0.69673E-03 Markov E=    -411.2995724     t=   679935.6
Qu     168724 E=     -411.2995412433 steps= 1167 RMS= 0.87653E-03 Markov E=    -411.2995724     t=   679941.0
Qu     168725 E=     -411.2995139329 steps=  346 RMS= 0.84842E-03 Markov E=    -411.2995412     t=   679942.0
Qu     168726 E=     -411.3225462638 steps=  779 RMS= 0.79209E-03 Markov E=    -411.2995139     t=   679945.3
Qu     168727 E=     -398.9549569185 steps=  421 RMS= 0.91343E-03 Markov E=    -411.3225463     t=   679946.7
Qu     168728 E=     -411.2995031484 steps=  396 RMS= 0.92786E-03 Markov E=    -411.3225463     t=   679947.9
Qu     168729 E=     -411.3225210659 steps=  625 RMS= 0.93485E-03 Markov E=    -411.3225463     t=   679950.4
Qu     168730 E=     -411.2994665928 steps=  300 RMS= 0.87254E-03 Markov E=    -411.3225211     t=   679951.2
Qu     168731 E=     -411.2995188118 steps=  317 RMS= 0.97189E-03 Markov E=    -411.2994666     t=   679952.1
Qu     168732 E=     2100.2432048129 steps=  553 RMS= 0.99804E-03 Markov E=    -411.2995188     t=   679954.2
Qu     168733 E=     -406.5295247199 steps=  380 RMS= 0.89337E-03 Markov E=    -411.2995188     t=   679955.4
WARNING - Quench  168734  did not converge
Qu     168734 E=   389044.8955828469 steps=10000 RMS= 0.94571E-02 Markov E=    -411.2995188     t=   680013.2
Qu     168735 E=     -411.2995254847 steps=  432 RMS= 0.72091E-03 Markov E=    -411.2995188     t=   680014.6
Qu     168736 E=     -411.3229193440 steps=  654 RMS= 0.91756E-03 Markov E=    -411.2995255     t=   680017.2
Qu     168737 E=     -406.5295549309 steps=  591 RMS= 0.92495E-03 Markov E=    -411.3229193     t=   680019.5
Qu     168738 E=     -391.4281674592 steps=  543 RMS= 0.92697E-03 Markov E=    -411.3229193     t=   680021.5
Qu     168739 E=     -403.4925639762 steps=  444 RMS= 0.99690E-03 Markov E=    -411.3229193     t=   680022.9
Qu     168740 E=     -411.2995084768 steps=  270 RMS= 0.87493E-03 Markov E=    -411.3229193     t=   680023.6
Qu     168741 E=     -407.0092981445 steps=  362 RMS= 0.99033E-03 Markov E=    -411.2995085     t=   680024.7
Qu     168742 E=     -411.2995112098 steps=  391 RMS= 0.94473E-03 Markov E=    -411.2995085     t=   680025.9
Qu     168743 E=     -385.5056997848 steps=  573 RMS= 0.83518E-03 Markov E=    -411.2995112     t=   680027.9
Qu     168744 E=     -411.2995105751 steps=  443 RMS= 0.74957E-03 Markov E=    -411.2995112     t=   680029.4
Qu     168745 E=     -400.8593635223 steps=  472 RMS= 0.82536E-03 Markov E=    -411.2995106     t=   680031.0
Qu     168746 E=     -411.2995088943 steps=  340 RMS= 0.83384E-03 Markov E=    -411.2995106     t=   680031.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168747  did not converge
Qu     168747 E=   557868.6547719496 steps= 4585 RMS= 0.10281E-01 Markov E=    -411.2995089     t=   680057.6
Qu     168748 E=     -409.0528976971 steps=  679 RMS= 0.95580E-03 Markov E=    -411.2995089     t=   680060.3
Qu     168749 E=     -406.5292523586 steps=  688 RMS= 0.98997E-03 Markov E=    -411.2995089     t=   680063.2
Qu     168750 E=     -395.7584651894 steps=  584 RMS= 0.83510E-03 Markov E=    -411.2995089     t=   680065.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     168751 E=     -395.7666563219 steps=  676 RMS= 0.97088E-03 Markov E=    -411.2995089     t=   680068.1
Qu     168752 E=     -385.4298134557 steps=  565 RMS= 0.77973E-03 Markov E=    -411.2995089     t=   680070.2
Qu     168753 E=     -389.0665302751 steps=  825 RMS= 0.96358E-03 Markov E=    -411.2995089     t=   680073.7
Qu     168754 E=     -382.6866444597 steps=  608 RMS= 0.85430E-03 Markov E=    -411.2995089     t=   680076.1
Qu     168755 E=     -403.0957416792 steps=  528 RMS= 0.97919E-03 Markov E=    -411.2995089     t=   680078.0
Qu     168756 E=     -393.8320957595 steps=  675 RMS= 0.69536E-03 Markov E=    -411.2995089     t=   680080.8
Qu     168757 E=     -398.9549649635 steps=  409 RMS= 0.99493E-03 Markov E=    -411.2995089     t=   680082.1
Qu     168758 E=     -411.2995330310 steps=  427 RMS= 0.98661E-03 Markov E=    -411.2995089     t=   680083.5
Qu     168759 E=     -394.1827508892 steps=  467 RMS= 0.96161E-03 Markov E=    -411.2995330     t=   680085.1
Qu     168760 E=     -394.9382679592 steps=  530 RMS= 0.90449E-03 Markov E=    -411.2995330     t=   680087.0
Qu     168761 E=     -387.4110031658 steps=  598 RMS= 0.76937E-03 Markov E=    -411.2995330     t=   680089.4
Qu     168762 E=     -406.5352643940 steps=  743 RMS= 0.72329E-03 Markov E=    -411.2995330     t=   680092.5
Qu     168763 E=     -411.2995163634 steps=  373 RMS= 0.68687E-03 Markov E=    -411.2995330     t=   680093.6
Qu     168764 E=     -395.2383835392 steps=  618 RMS= 0.95092E-03 Markov E=    -411.2995164     t=   680096.1
Qu     168765 E=     -406.5307639039 steps=  744 RMS= 0.91705E-03 Markov E=    -411.2995164     t=   680099.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168766  did not converge
Qu     168766 E=   563063.6768553437 steps= 5741 RMS= 0.16928E-01 Markov E=    -411.2995164     t=   680132.0
WARNING - Quench  168767  did not converge
Qu     168767 E=   971912.9229905874 steps=10000 RMS= 0.54698     Markov E=    -411.2995164     t=   680189.0
Qu     168768 E=     -411.2994917706 steps=  485 RMS= 0.86640E-03 Markov E=    -411.2995164     t=   680190.7
Qu     168769 E=     -398.2527869413 steps=  566 RMS= 0.86154E-03 Markov E=    -411.2994918     t=   680192.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168770  did not converge
Qu     168770 E=   407358.5750300729 steps= 5224 RMS= 0.59619E-02 Markov E=    -411.2994918     t=   680223.0
Qu     168771 E=     -411.2995249499 steps=  386 RMS= 0.87982E-03 Markov E=    -411.2994918     t=   680224.1
Qu     168772 E=     -398.9549574731 steps=  414 RMS= 0.90302E-03 Markov E=    -411.2995249     t=   680225.5
Qu     168773 E=     -406.5398997025 steps=  627 RMS= 0.90013E-03 Markov E=    -411.2995249     t=   680228.0
Qu     168774 E=     -394.4260539459 steps=  632 RMS= 0.82202E-03 Markov E=    -411.2995249     t=   680230.5
Qu     168775 E=     -390.6451189871 steps=  804 RMS= 0.87600E-03 Markov E=    -411.2995249     t=   680233.9
Qu     168776 E=     -384.7070615053 steps=  801 RMS= 0.99733E-03 Markov E=    -411.2995249     t=   680237.3
Qu     168777 E=     -408.3452181143 steps=  511 RMS= 0.99211E-03 Markov E=    -411.2995249     t=   680239.1
Qu     168778 E=     -387.6273780138 steps=  488 RMS= 0.84104E-03 Markov E=    -408.3452181     t=   680240.8
Qu     168779 E=     -398.9373440953 steps=  520 RMS= 0.96224E-03 Markov E=    -408.3452181     t=   680242.6
Qu     168780 E=     -388.8157816224 steps=  964 RMS= 0.82702E-03 Markov E=    -408.3452181     t=   680247.0
Qu     168781 E=     -408.3452155887 steps=  339 RMS= 0.74308E-03 Markov E=    -408.3452181     t=   680248.0
Qu     168782 E=     -395.3538681475 steps=  662 RMS= 0.93813E-03 Markov E=    -408.3452156     t=   680250.6
Qu     168783 E=     -398.9665344949 steps=  791 RMS= 0.78137E-03 Markov E=    -408.3452156     t=   680253.9
Qu     168784 E=     -400.0163129743 steps=  423 RMS= 0.93719E-03 Markov E=    -408.3452156     t=   680255.3
Qu     168785 E=     -383.0277337512 steps=  782 RMS= 0.91972E-03 Markov E=    -408.3452156     t=   680258.6
Qu     168786 E=     -400.2869971253 steps=  511 RMS= 0.94672E-03 Markov E=    -408.3452156     t=   680260.4
Qu     168787 E=     -408.3452163712 steps=  340 RMS= 0.96205E-03 Markov E=    -408.3452156     t=   680261.4
Qu     168788 E=     -408.3451913932 steps=  352 RMS= 0.99367E-03 Markov E=    -408.3452164     t=   680262.4
Qu     168789 E=     -400.0659495313 steps=  613 RMS= 0.99094E-03 Markov E=    -408.3451914     t=   680264.8
Qu     168790 E=     -400.0659872449 steps=  683 RMS= 0.59790E-03 Markov E=    -408.3451914     t=   680267.6
Qu     168791 E=     -394.4247530989 steps=  453 RMS= 0.90101E-03 Markov E=    -408.3451914     t=   680269.0
Qu     168792 E=     -408.3452165333 steps=  379 RMS= 0.93962E-03 Markov E=    -408.3451914     t=   680270.1
Qu     168793 E=     -408.3449733897 steps=  576 RMS= 0.88047E-03 Markov E=    -408.3452165     t=   680272.3
Qu     168794 E=     -390.4649602943 steps=  674 RMS= 0.96481E-03 Markov E=    -408.3449734     t=   680275.0
Qu     168795 E=     -397.5157779086 steps=  392 RMS= 0.73458E-03 Markov E=    -408.3449734     t=   680276.2
Qu     168796 E=     -397.0655392276 steps=  672 RMS= 0.94159E-03 Markov E=    -408.3449734     t=   680278.9
Qu     168797 E=     -392.0081015480 steps=  880 RMS= 0.87750E-03 Markov E=    -408.3449734     t=   680282.6
Qu     168798 E=     -400.6642991751 steps=  774 RMS= 0.98256E-03 Markov E=    -408.3449734     t=   680286.1
Qu     168799 E=     -394.8828243314 steps=  559 RMS= 0.91428E-03 Markov E=    -408.3449734     t=   680288.2
Qu     168800 E=     -408.3451755327 steps=  322 RMS= 0.95625E-03 Markov E=    -408.3449734     t=   680289.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     168801 E=     -408.3451749046 steps=  347 RMS= 0.76075E-03 Markov E=    -408.3451755     t=   680290.1
Qu     168802 E=     2966.2881920069 steps=  693 RMS= 0.89800E-03 Markov E=    -408.3451749     t=   680292.9
Qu     168803 E=     -394.9583824031 steps=  775 RMS= 0.98003E-03 Markov E=    -408.3451749     t=   680296.1
Qu     168804 E=     -407.9738249878 steps=  424 RMS= 0.92239E-03 Markov E=    -408.3451749     t=   680297.5
Qu     168805 E=     -400.2870054806 steps=  621 RMS= 0.86566E-03 Markov E=    -408.3451749     t=   680299.9
Qu     168806 E=     -400.2870111435 steps=  482 RMS= 0.94418E-03 Markov E=    -408.3451749     t=   680301.5
Qu     168807 E=     -408.3581004780 steps=  865 RMS= 0.83300E-03 Markov E=    -408.3451749     t=   680305.3
Qu     168808 E=     -408.3452005100 steps=  311 RMS= 0.89694E-03 Markov E=    -408.3581005     t=   680306.1
Qu     168809 E=     -408.3452160871 steps=  432 RMS= 0.78572E-03 Markov E=    -408.3452005     t=   680307.5
Qu     168810 E=     -408.3452283721 steps= 1036 RMS= 0.79917E-03 Markov E=    -408.3452161     t=   680312.2
Qu     168811 E=     -390.1561100233 steps=  520 RMS= 0.95188E-03 Markov E=    -408.3452284     t=   680314.1
Qu     168812 E=     -408.3452041638 steps=  819 RMS= 0.91366E-03 Markov E=    -408.3452284     t=   680317.7
Qu     168813 E=     -408.3452094065 steps=  412 RMS= 0.94542E-03 Markov E=    -408.3452042     t=   680319.0
Qu     168814 E=     -398.9372796110 steps=  468 RMS= 0.95236E-03 Markov E=    -408.3452094     t=   680320.5
Qu     168815 E=     -400.0659769113 steps=  530 RMS= 0.90954E-03 Markov E=    -408.3452094     t=   680322.4
Qu     168816 E=     -390.2794076291 steps=  580 RMS= 0.99650E-03 Markov E=    -408.3452094     t=   680324.6
Qu     168817 E=     -408.3451881511 steps=  376 RMS= 0.85031E-03 Markov E=    -408.3452094     t=   680325.7
Qu     168818 E=     -389.2505449584 steps=  944 RMS= 0.69772E-03 Markov E=    -408.3451882     t=   680329.9
Qu     168819 E=     -408.3452043576 steps=  341 RMS= 0.96482E-03 Markov E=    -408.3451882     t=   680330.9
Qu     168820 E=     -398.9373092379 steps=  644 RMS= 0.81431E-03 Markov E=    -408.3452044     t=   680333.5
Qu     168821 E=     -408.3451977804 steps=  405 RMS= 0.83175E-03 Markov E=    -408.3452044     t=   680334.7
Qu     168822 E=     -389.9259583439 steps=  684 RMS= 0.93712E-03 Markov E=    -408.3451978     t=   680337.5
Qu     168823 E=     -398.0104185432 steps=  438 RMS= 0.95880E-03 Markov E=    -408.3451978     t=   680338.9
Qu     168824 E=     -398.9373386659 steps=  422 RMS= 0.98226E-03 Markov E=    -408.3451978     t=   680340.2
Qu     168825 E=     -397.8556700484 steps=  700 RMS= 0.94805E-03 Markov E=    -408.3451978     t=   680343.0
Qu     168826 E=     -408.3451953629 steps=  326 RMS= 0.99287E-03 Markov E=    -408.3451978     t=   680343.9
Qu     168827 E=     -398.0104394214 steps=  490 RMS= 0.90744E-03 Markov E=    -408.3451954     t=   680345.6
Qu     168828 E=     -389.1140586383 steps=  699 RMS= 0.95977E-03 Markov E=    -408.3451954     t=   680348.6
Qu     168829 E=     -394.2652824556 steps=  528 RMS= 0.98896E-03 Markov E=    -408.3451954     t=   680350.5
Qu     168830 E=     -365.0805541839 steps=  742 RMS= 0.98701E-03 Markov E=    -408.3451954     t=   680353.6
Qu     168831 E=     -400.7082099643 steps=  356 RMS= 0.89368E-03 Markov E=    -408.3451954     t=   680354.6
Qu     168832 E=     -398.0104086715 steps=  432 RMS= 0.91663E-03 Markov E=    -408.3451954     t=   680356.0
Qu     168833 E=     -388.2485148353 steps=  645 RMS= 0.92382E-03 Markov E=    -408.3451954     t=   680358.4
Qu     168834 E=     -403.6912793070 steps=  436 RMS= 0.92153E-03 Markov E=    -408.3451954     t=   680359.6
Qu     168835 E=     -401.3267456979 steps=  632 RMS= 0.89772E-03 Markov E=    -408.3451954     t=   680361.8
Qu     168836 E=     -391.7331419463 steps=  510 RMS= 0.97869E-03 Markov E=    -408.3451954     t=   680363.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168837  did not converge
Qu     168837 E=     -391.6766291475 steps=  994 RMS=  4763.0     Markov E=    -408.3451954     t=   680366.8
Qu     168838 E=     -408.3452356254 steps=  494 RMS= 0.77265E-03 Markov E=    -408.3451954     t=   680368.3
Qu     168839 E=     -408.3451988498 steps=  624 RMS= 0.76961E-03 Markov E=    -408.3452356     t=   680370.4
Qu     168840 E=     -408.3452042580 steps=  368 RMS= 0.96422E-03 Markov E=    -408.3451988     t=   680371.4
Qu     168841 E=     -398.9373210654 steps=  495 RMS= 0.78802E-03 Markov E=    -408.3452043     t=   680372.9
Qu     168842 E=     -393.9256954392 steps=  429 RMS= 0.89258E-03 Markov E=    -408.3452043     t=   680374.1
Qu     168843 E=     -394.9670852921 steps=  680 RMS= 0.93827E-03 Markov E=    -408.3452043     t=   680376.4
Qu     168844 E=     -407.9483604094 steps=  473 RMS= 0.95658E-03 Markov E=    -408.3452043     t=   680377.8
Qu     168845 E=     -401.2866665486 steps=  521 RMS= 0.87093E-03 Markov E=    -407.9483604     t=   680379.4
Qu     168846 E=     -386.1933450747 steps=  518 RMS= 0.89976E-03 Markov E=    -407.9483604     t=   680380.9
Qu     168847 E=     -386.5804266530 steps=  607 RMS= 0.93452E-03 Markov E=    -407.9483604     t=   680383.0
Qu     168848 E=     -408.2507969009 steps=  391 RMS= 0.87332E-03 Markov E=    -407.9483604     t=   680384.0
Qu     168849 E=     -408.2507837250 steps=  358 RMS= 0.91965E-03 Markov E=    -408.2507969     t=   680385.0
Qu     168850 E=     -408.2507995437 steps=  493 RMS= 0.94409E-03 Markov E=    -408.2507837     t=   680386.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     168851 E=     -401.2249984154 steps=  348 RMS= 0.98701E-03 Markov E=    -408.2507995     t=   680387.4
Qu     168852 E=     -378.0082529232 steps= 1126 RMS= 0.84093E-03 Markov E=    -408.2507995     t=   680391.6
Qu     168853 E=     -389.7098609298 steps=  961 RMS= 0.95117E-03 Markov E=    -408.2507995     t=   680395.1
Qu     168854 E=     -384.6281922327 steps= 1061 RMS= 0.76777E-03 Markov E=    -408.2507995     t=   680399.1
Qu     168855 E=     -405.0520791814 steps=  406 RMS= 0.95892E-03 Markov E=    -408.2507995     t=   680400.3
Qu     168856 E=     -401.0538012584 steps=  639 RMS= 0.94191E-03 Markov E=    -408.2507995     t=   680402.4
Qu     168857 E=     -401.0538214956 steps=  724 RMS= 0.64085E-03 Markov E=    -408.2507995     t=   680404.9
Qu     168858 E=     -408.2507946897 steps=  466 RMS= 0.90931E-03 Markov E=    -408.2507995     t=   680406.3
WARNING - Quench  168859  did not converge
Qu     168859 E=  1014870.9582768190 steps=10000 RMS=  3.8482     Markov E=    -408.2507947     t=   680450.6
Qu     168860 E=     -400.1898915616 steps=  484 RMS= 0.97558E-03 Markov E=    -408.2507947     t=   680452.0
Qu     168861 E=     -401.1491378238 steps=  642 RMS= 0.90438E-03 Markov E=    -408.2507947     t=   680454.2
Qu     168862 E=     -395.6574261232 steps=  823 RMS= 0.69806E-03 Markov E=    -408.2507947     t=   680457.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168863  did not converge
Qu     168863 E=   418578.5437495491 steps= 8216 RMS= 0.96655E-02 Markov E=    -408.2507947     t=   680494.4
Qu     168864 E=     -389.6245293844 steps=  573 RMS= 0.90556E-03 Markov E=    -408.2507947     t=   680496.2
Qu     168865 E=     -409.5115004967 steps=  460 RMS= 0.60027E-03 Markov E=    -408.2507947     t=   680497.6
Qu     168866 E=     -396.5812138584 steps=  596 RMS= 0.92425E-03 Markov E=    -409.5115005     t=   680499.5
Qu     168867 E=     -389.2225717221 steps=  895 RMS= 0.90238E-03 Markov E=    -409.5115005     t=   680502.8
Qu     168868 E=     -406.8147796988 steps=  442 RMS= 0.93576E-03 Markov E=    -409.5115005     t=   680504.0
Qu     168869 E=     -385.4308625629 steps=  725 RMS= 0.94508E-03 Markov E=    -406.8147797     t=   680506.5
Qu     168870 E=     -406.8147879387 steps=  495 RMS= 0.99522E-03 Markov E=    -406.8147797     t=   680508.0
Qu     168871 E=     -383.2374282646 steps=  898 RMS= 0.94362E-03 Markov E=    -406.8147879     t=   680511.3
Qu     168872 E=     -406.8222156306 steps=  683 RMS= 0.96273E-03 Markov E=    -406.8147879     t=   680513.6
Qu     168873 E=     -406.8147937186 steps=  431 RMS= 0.98920E-03 Markov E=    -406.8222156     t=   680514.9
Qu     168874 E=     -400.0677665722 steps=  599 RMS= 0.87071E-03 Markov E=    -406.8147937     t=   680516.8
Qu     168875 E=     -398.8782042035 steps=  468 RMS= 0.84701E-03 Markov E=    -406.8147937     t=   680518.2
Qu     168876 E=     -406.8147818106 steps=  473 RMS= 0.95875E-03 Markov E=    -406.8147937     t=   680519.6
Qu     168877 E=     -393.1472166319 steps=  503 RMS= 0.88028E-03 Markov E=    -406.8147818     t=   680521.2
Qu     168878 E=     -406.8147468251 steps=  342 RMS= 0.95284E-03 Markov E=    -406.8147818     t=   680522.1
Qu     168879 E=     -406.0335600803 steps=  800 RMS= 0.82365E-03 Markov E=    -406.8147468     t=   680524.8
Qu     168880 E=     -393.7923533385 steps=  671 RMS= 0.99755E-03 Markov E=    -406.0335601     t=   680527.1
Qu     168881 E=     -399.0942508872 steps=  422 RMS= 0.74040E-03 Markov E=    -406.0335601     t=   680528.3
Qu     168882 E=     -410.6818157386 steps=  528 RMS= 0.94827E-03 Markov E=    -406.0335601     t=   680530.0
Qu     168883 E=     -406.8413146707 steps=  424 RMS= 0.79397E-03 Markov E=    -410.6818157     t=   680531.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168884  did not converge
Qu     168884 E=     -410.6910012751 steps=  991 RMS= 0.52286E-01 Markov E=    -410.6818157     t=   680535.0
Qu     168885 E=     -397.8763003090 steps=  626 RMS= 0.99715E-03 Markov E=    -410.6910013     t=   680537.1
Qu     168886 E=     -410.7134950674 steps=  984 RMS= 0.92631E-03 Markov E=    -410.6910013     t=   680540.7
Qu     168887 E=     -406.8596176403 steps=  529 RMS= 0.94282E-03 Markov E=    -410.7134951     t=   680542.3
Qu     168888 E=     -394.6324934952 steps=  458 RMS= 0.92325E-03 Markov E=    -410.7134951     t=   680543.7
Qu     168889 E=     -410.6818394792 steps=  421 RMS= 0.83680E-03 Markov E=    -410.7134951     t=   680544.9
Qu     168890 E=     -398.9548776862 steps=  692 RMS= 0.94165E-03 Markov E=    -410.6818395     t=   680547.2
Qu     168891 E=     3279.4346183352 steps=  794 RMS= 0.90433E-03 Markov E=    -410.6818395     t=   680550.0
Qu     168892 E=     -406.8413099500 steps=  623 RMS= 0.79983E-03 Markov E=    -410.6818395     t=   680552.0
WARNING - Quench  168893  did not converge
Qu     168893 E=   923897.7173245909 steps=10000 RMS=  3.5604     Markov E=    -410.6818395     t=   680596.3
Qu     168894 E=     -391.6363347823 steps=  423 RMS= 0.90194E-03 Markov E=    -410.6818395     t=   680597.6
Qu     168895 E=     -410.9032140301 steps=  552 RMS= 0.69695E-03 Markov E=    -410.6818395     t=   680599.3
Qu     168896 E=     1188.4847635695 steps=  768 RMS= 0.82223E-03 Markov E=    -410.9032140     t=   680601.9
Qu     168897 E=     -403.4134824607 steps=  390 RMS= 0.78709E-03 Markov E=    -410.9032140     t=   680603.0
Qu     168898 E=     -404.3966610960 steps=  958 RMS= 0.82766E-03 Markov E=    -410.9032140     t=   680606.4
Qu     168899 E=     -395.7583510903 steps= 1127 RMS= 0.89314E-03 Markov E=    -410.9032140     t=   680610.4
WARNING - Quench  168900  did not converge
Qu     168900 E=   966943.8069553480 steps=10000 RMS=  3.0141     Markov E=    -410.9032140     t=   680655.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     168901 E=     -406.5295079210 steps=  563 RMS= 0.84470E-03 Markov E=    -410.9032140     t=   680657.0
Qu     168902 E=     -406.5302821529 steps=  513 RMS= 0.94449E-03 Markov E=    -406.5295079     t=   680658.6
Qu     168903 E=   149979.4719831359 steps= 3938 RMS= 0.87911E-03 Markov E=    -406.5302822     t=   680675.5
Qu     168904 E=     -402.5723236906 steps=  420 RMS= 0.76717E-03 Markov E=    -406.5302822     t=   680676.6
Qu     168905 E=     -410.9031988498 steps=  528 RMS= 0.99630E-03 Markov E=    -406.5302822     t=   680678.3
Qu     168906 E=     2090.8977871184 steps=  832 RMS= 0.59503E-03 Markov E=    -410.9031988     t=   680681.3
Qu     168907 E=     -410.9032144611 steps=  440 RMS= 0.99214E-03 Markov E=    -410.9031988     t=   680682.6
Qu     168908 E=     -399.1426971273 steps=  481 RMS= 0.95920E-03 Markov E=    -410.9032145     t=   680684.0
Qu     168909 E=     -410.9032142165 steps=  387 RMS= 0.87993E-03 Markov E=    -410.9032145     t=   680685.1
Qu     168910 E=     -400.8593040231 steps=  497 RMS= 0.95311E-03 Markov E=    -410.9032142     t=   680686.6
Qu     168911 E=     -410.9032263225 steps=  463 RMS= 0.70048E-03 Markov E=    -410.9032142     t=   680687.9
Qu     168912 E=     -410.9032227339 steps=  407 RMS= 0.83928E-03 Markov E=    -410.9032263     t=   680689.1
Qu     168913 E=     -410.9031885567 steps=  487 RMS= 0.92761E-03 Markov E=    -410.9032227     t=   680690.5
Qu     168914 E=     -387.9643223831 steps=  716 RMS= 0.94974E-03 Markov E=    -410.9031886     t=   680693.0
Qu     168915 E=   147604.5494759635 steps= 4341 RMS= 0.73124E-03 Markov E=    -410.9031886     t=   680712.2
Qu     168916 E=     -406.4530641869 steps=  847 RMS= 0.76528E-03 Markov E=    -410.9031886     t=   680715.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168917  did not converge
Qu     168917 E=   550053.0249476170 steps= 6902 RMS= 0.41208E-02 Markov E=    -410.9031886     t=   680745.0
Qu     168918 E=     -389.4937433346 steps=  789 RMS= 0.96536E-03 Markov E=    -410.9031886     t=   680747.8
Qu     168919 E=     -389.3377919959 steps=  788 RMS= 0.87298E-03 Markov E=    -410.9031886     t=   680750.5
Qu     168920 E=     -385.7718678256 steps=  738 RMS= 0.72589E-03 Markov E=    -410.9031886     t=   680753.1
Qu     168921 E=     -406.1871318101 steps=  485 RMS= 0.98491E-03 Markov E=    -410.9031886     t=   680754.6
Qu     168922 E=     -410.9233759258 steps=  719 RMS= 0.85697E-03 Markov E=    -410.9031886     t=   680757.0
Qu     168923 E=     -391.2728082717 steps= 1177 RMS= 0.83650E-03 Markov E=    -410.9233759     t=   680761.6
Qu     168924 E=     -391.0431502572 steps=  929 RMS= 0.64878E-03 Markov E=    -410.9233759     t=   680765.0
Qu     168925 E=     -406.6305026316 steps=  707 RMS= 0.82097E-03 Markov E=    -410.9233759     t=   680767.5
Qu     168926 E=     -400.7126997281 steps=  595 RMS= 0.97227E-03 Markov E=    -410.9233759     t=   680769.4
Qu     168927 E=     -394.4283483809 steps=  682 RMS= 0.97277E-03 Markov E=    -410.9233759     t=   680771.7
Qu     168928 E=     -410.9032258613 steps=  510 RMS= 0.74304E-03 Markov E=    -410.9233759     t=   680773.3
Qu     168929 E=     -410.9032229737 steps=  429 RMS= 0.91711E-03 Markov E=    -410.9032259     t=   680774.5
Qu     168930 E=     -406.2076244249 steps=  529 RMS= 0.85517E-03 Markov E=    -410.9032230     t=   680776.1
Qu     168931 E=     -410.9032214666 steps=  381 RMS= 0.95787E-03 Markov E=    -410.9032230     t=   680777.2
Qu     168932 E=     -406.5386263110 steps=  630 RMS= 0.97992E-03 Markov E=    -410.9032215     t=   680779.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     168933 E=     -410.9032079852 steps= 1343 RMS= 0.91022E-03 Markov E=    -410.9032215     t=   680783.6
Qu     168934 E=     -390.9532799253 steps=  819 RMS= 0.97255E-03 Markov E=    -410.9032080     t=   680786.5
Qu     168935 E=     -393.9098759212 steps=  542 RMS= 0.82695E-03 Markov E=    -410.9032080     t=   680788.2
Qu     168936 E=     -410.9032161622 steps=  405 RMS= 0.99380E-03 Markov E=    -410.9032080     t=   680789.4
Qu     168937 E=     -406.5295227245 steps=  579 RMS= 0.75459E-03 Markov E=    -410.9032162     t=   680791.2
Qu     168938 E=     -392.8434152954 steps=  553 RMS= 0.99292E-03 Markov E=    -410.9032162     t=   680792.9
Qu     168939 E=     -406.1871189015 steps=  549 RMS= 0.93554E-03 Markov E=    -410.9032162     t=   680794.7
Qu     168940 E=     -373.6807694615 steps=  991 RMS= 0.91331E-03 Markov E=    -410.9032162     t=   680798.3
Qu     168941 E=     -400.6363625606 steps=  433 RMS= 0.91155E-03 Markov E=    -410.9032162     t=   680799.5
Qu     168942 E=     -410.9032172368 steps=  345 RMS= 0.78573E-03 Markov E=    -410.9032162     t=   680800.4
Qu     168943 E=     -392.8608974344 steps=  909 RMS= 0.91378E-03 Markov E=    -410.9032172     t=   680803.8
Qu     168944 E=     -399.3556838302 steps=  814 RMS= 0.79062E-03 Markov E=    -410.9032172     t=   680806.6
Qu     168945 E=     -410.9032200257 steps=  309 RMS= 0.83236E-03 Markov E=    -410.9032172     t=   680807.4
Qu     168946 E=     -410.9032093678 steps=  382 RMS= 0.97150E-03 Markov E=    -410.9032200     t=   680808.5
Qu     168947 E=     -410.9032062184 steps=  370 RMS= 0.97969E-03 Markov E=    -410.9032094     t=   680809.5
Qu     168948 E=     -399.1427112790 steps=  509 RMS= 0.96707E-03 Markov E=    -410.9032062     t=   680811.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168949  did not converge
Qu     168949 E=   557868.8293313782 steps= 4856 RMS= 0.14951E-01 Markov E=    -410.9032062     t=   680833.2
Qu     168950 E=     -406.8514980878 steps=  390 RMS= 0.97859E-03 Markov E=    -410.9032062     t=   680834.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     168951 E=     -396.8387528143 steps=  655 RMS= 0.66720E-03 Markov E=    -410.9032062     t=   680836.5
Qu     168952 E=     -386.3060214795 steps=  919 RMS= 0.91197E-03 Markov E=    -410.9032062     t=   680839.8
Qu     168953 E=     -410.9032193779 steps=  379 RMS= 0.91650E-03 Markov E=    -410.9032062     t=   680840.8
Qu     168954 E=     -394.8080665407 steps=  466 RMS= 0.95084E-03 Markov E=    -410.9032194     t=   680842.2
Qu     168955 E=     -410.9032108841 steps=  377 RMS= 0.97033E-03 Markov E=    -410.9032194     t=   680843.2
Qu     168956 E=     -406.1871402970 steps=  518 RMS= 0.56675E-03 Markov E=    -410.9032109     t=   680844.8
Qu     168957 E=     -392.2259415922 steps=  881 RMS= 0.85842E-03 Markov E=    -410.9032109     t=   680848.0
Qu     168958 E=     -410.9032226453 steps=  395 RMS= 0.75997E-03 Markov E=    -410.9032109     t=   680849.1
Qu     168959 E=     -400.3593553452 steps=  394 RMS= 0.93294E-03 Markov E=    -410.9032226     t=   680850.2
Qu     168960 E=     -385.8419741051 steps=  708 RMS= 0.65509E-03 Markov E=    -410.9032226     t=   680852.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168961  did not converge
Qu     168961 E=   557875.8241363486 steps= 6304 RMS= 0.12566E-01 Markov E=    -410.9032226     t=   680881.2
Qu     168962 E=     -406.4488704859 steps=  462 RMS= 0.81082E-03 Markov E=    -410.9032226     t=   680882.6
Qu     168963 E=     -406.2076007886 steps=  488 RMS= 0.77873E-03 Markov E=    -410.9032226     t=   680884.0
Qu     168964 E=     -406.5365939775 steps=  597 RMS= 0.91620E-03 Markov E=    -410.9032226     t=   680886.0
Qu     168965 E=     -406.1949495907 steps=  548 RMS= 0.77091E-03 Markov E=    -410.9032226     t=   680887.7
Qu     168966 E=     3278.4950172011 steps=  944 RMS= 0.74754E-03 Markov E=    -410.9032226     t=   680891.0
Qu     168967 E=     -393.7648535125 steps=  883 RMS= 0.90522E-03 Markov E=    -410.9032226     t=   680894.3
Qu     168968 E=     -406.1871147760 steps=  411 RMS= 0.92939E-03 Markov E=    -410.9032226     t=   680895.4
Qu     168969 E=     -401.0538339057 steps=  661 RMS= 0.85673E-03 Markov E=    -406.1871148     t=   680897.7
Qu     168970 E=     -410.9032265557 steps=  623 RMS= 0.98666E-03 Markov E=    -406.1871148     t=   680899.7
Qu     168971 E=     -384.2439034114 steps=  830 RMS= 0.70446E-03 Markov E=    -410.9032266     t=   680902.6
Qu     168972 E=     -410.9271423459 steps=  802 RMS= 0.61673E-03 Markov E=    -410.9032266     t=   680905.4
Qu     168973 E=     -400.8593640959 steps=  505 RMS= 0.97899E-03 Markov E=    -410.9271423     t=   680907.0
Qu     168974 E=     -398.4784255259 steps=  676 RMS= 0.76286E-03 Markov E=    -410.9271423     t=   680909.3
Qu     168975 E=     -406.1871372774 steps=  380 RMS= 0.76167E-03 Markov E=    -410.9271423     t=   680910.3
Qu     168976 E=     -410.9032106412 steps=  380 RMS= 0.85666E-03 Markov E=    -410.9271423     t=   680911.3
Qu     168977 E=     -392.5630167097 steps=  754 RMS= 0.48524E-03 Markov E=    -410.9032106     t=   680914.0
Qu     168978 E=     -392.7256436236 steps=  782 RMS= 0.85344E-03 Markov E=    -410.9032106     t=   680916.7
Qu     168979 E=     -410.9032063677 steps=  318 RMS= 0.85881E-03 Markov E=    -410.9032106     t=   680917.5
Qu     168980 E=     -406.1871232590 steps=  415 RMS= 0.88331E-03 Markov E=    -410.9032064     t=   680918.7
Qu     168981 E=     2090.8979000183 steps=  681 RMS= 0.99312E-03 Markov E=    -410.9032064     t=   680921.0
Qu     168982 E=     -406.5295204507 steps=  724 RMS= 0.83120E-03 Markov E=    -410.9032064     t=   680923.5
Qu     168983 E=     -385.5096102321 steps=  701 RMS= 0.67018E-03 Markov E=    -410.9032064     t=   680925.8
Qu     168984 E=     -399.3559633653 steps=  483 RMS= 0.89034E-03 Markov E=    -410.9032064     t=   680927.3
Qu     168985 E=     -400.6287911235 steps=  714 RMS= 0.73742E-03 Markov E=    -410.9032064     t=   680929.8
Qu     168986 E=     -410.9031944287 steps=  669 RMS= 0.93658E-03 Markov E=    -410.9032064     t=   680932.0
Qu     168987 E=     -393.0082921430 steps=  704 RMS= 0.98482E-03 Markov E=    -410.9031944     t=   680934.5
Qu     168988 E=     -406.2077237252 steps=  476 RMS= 0.98732E-03 Markov E=    -410.9031944     t=   680935.9
Qu     168989 E=     -390.9659847848 steps=  663 RMS= 0.69317E-03 Markov E=    -410.9031944     t=   680938.1
Qu     168990 E=     -406.5295351748 steps=  439 RMS= 0.98257E-03 Markov E=    -410.9031944     t=   680939.3
Qu     168991 E=     -406.1871114405 steps=  514 RMS= 0.98769E-03 Markov E=    -410.9031944     t=   680940.9
Qu     168992 E=     -406.5295662517 steps=  645 RMS= 0.88921E-03 Markov E=    -410.9031944     t=   680943.0
Qu     168993 E=     -391.1760842774 steps=  660 RMS= 0.97991E-03 Markov E=    -410.9031944     t=   680945.2
Qu     168994 E=     -406.1871244803 steps=  672 RMS= 0.85125E-03 Markov E=    -410.9031944     t=   680947.5
Qu     168995 E=     -406.5295529364 steps=  591 RMS= 0.94094E-03 Markov E=    -410.9031944     t=   680949.4
Qu     168996 E=     -400.3843936053 steps=  495 RMS= 0.97836E-03 Markov E=    -410.9031944     t=   680950.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  168997  did not converge
Qu     168997 E=   557953.8933327275 steps= 6155 RMS= 0.55650E-02 Markov E=    -410.9031944     t=   680977.5
Qu     168998 E=     -410.9031552369 steps= 1208 RMS= 0.87832E-03 Markov E=    -410.9031944     t=   680982.0
Qu     168999 E=     -399.0443434433 steps=  421 RMS= 0.87834E-03 Markov E=    -410.9031552     t=   680983.2
Qu     169000 E=     -399.1427004908 steps=  693 RMS= 0.75999E-03 Markov E=    -410.9031552     t=   680985.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     169001 E=     -406.1871061314 steps=  474 RMS= 0.87248E-03 Markov E=    -410.9031552     t=   680987.0
Qu     169002 E=     -410.9031780012 steps=  432 RMS= 0.81747E-03 Markov E=    -410.9031552     t=   680988.3
Qu     169003 E=     -403.1896668247 steps=  476 RMS= 0.98745E-03 Markov E=    -410.9031780     t=   680989.7
Qu     169004 E=     -410.9031922208 steps=  426 RMS= 0.89965E-03 Markov E=    -410.9031780     t=   680990.9
Qu     169005 E=     -395.1309023371 steps=  626 RMS= 0.98819E-03 Markov E=    -410.9031922     t=   680993.0
Qu     169006 E=     -411.2995176215 steps=  458 RMS= 0.88302E-03 Markov E=    -410.9031922     t=   680994.3
Qu     169007 E=     -388.3101683457 steps=  717 RMS= 0.86333E-03 Markov E=    -411.2995176     t=   680996.8
Qu     169008 E=     -389.7423614022 steps=  720 RMS= 0.94721E-03 Markov E=    -411.2995176     t=   680999.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169009  did not converge
Qu     169009 E=   557881.4242404897 steps= 7366 RMS= 0.86746E-02 Markov E=    -411.2995176     t=   681032.4
Qu     169010 E=     -398.5939005158 steps= 1210 RMS= 0.76128E-03 Markov E=    -411.2995176     t=   681037.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169011  did not converge
Qu     169011 E=     -404.7929819682 steps=  985 RMS= 0.42566E-02 Markov E=    -411.2995176     t=   681040.9
Qu     169012 E=     -411.2995199206 steps=  429 RMS= 0.65622E-03 Markov E=    -411.2995176     t=   681042.1
Qu     169013 E=     -411.2995003921 steps=  336 RMS= 0.88485E-03 Markov E=    -411.2995199     t=   681043.0
Qu     169014 E=     -395.7655299871 steps=  743 RMS= 0.90763E-03 Markov E=    -411.2995004     t=   681045.5
Qu     169015 E=     -396.1583078413 steps=  741 RMS= 0.86811E-03 Markov E=    -411.2995004     t=   681048.1
Qu     169016 E=     -411.2995115053 steps=  333 RMS= 0.96722E-03 Markov E=    -411.2995004     t=   681048.9
Qu     169017 E=     -389.0829425189 steps=  876 RMS= 0.89508E-03 Markov E=    -411.2995115     t=   681051.8
Qu     169018 E=     2507.9066857616 steps=  891 RMS= 0.78482E-03 Markov E=    -411.2995115     t=   681054.9
Qu     169019 E=     -411.2995308875 steps=  567 RMS= 0.79131E-03 Markov E=    -411.2995115     t=   681056.8
Qu     169020 E=     -411.2995067344 steps=  831 RMS= 0.74447E-03 Markov E=    -411.2995309     t=   681059.7
Qu     169021 E=     -411.2995260207 steps=  430 RMS= 0.90017E-03 Markov E=    -411.2995067     t=   681061.0
Qu     169022 E=     -406.5295075561 steps=  412 RMS= 0.83023E-03 Markov E=    -411.2995260     t=   681062.1
Qu     169023 E=     -411.2995207153 steps=  386 RMS= 0.86141E-03 Markov E=    -411.2995260     t=   681063.2
Qu     169024 E=     -406.5516250767 steps=  555 RMS= 0.97379E-03 Markov E=    -411.2995207     t=   681064.9
Qu     169025 E=     -405.7543845683 steps=  582 RMS= 0.72691E-03 Markov E=    -411.2995207     t=   681066.8
Qu     169026 E=     -406.5332067938 steps=  551 RMS= 0.85216E-03 Markov E=    -411.2995207     t=   681068.5
Qu     169027 E=     -392.9280286671 steps=  496 RMS= 0.91985E-03 Markov E=    -411.2995207     t=   681070.0
Qu     169028 E=     -398.9549318229 steps=  442 RMS= 0.99014E-03 Markov E=    -411.2995207     t=   681071.3
Qu     169029 E=     -406.5302221947 steps=  605 RMS= 0.79799E-03 Markov E=    -411.2995207     t=   681073.2
Qu     169030 E=     -411.2995064420 steps=  355 RMS= 0.96480E-03 Markov E=    -411.2995207     t=   681074.2
Qu     169031 E=     -400.6201136753 steps=  473 RMS= 0.83534E-03 Markov E=    -411.2995064     t=   681075.6
Qu     169032 E=     -406.5295135675 steps=  643 RMS= 0.97984E-03 Markov E=    -411.2995064     t=   681077.7
Qu     169033 E=     -406.6597827232 steps=  695 RMS= 0.81867E-03 Markov E=    -411.2995064     t=   681080.0
Qu     169034 E=     -406.5295466068 steps=  570 RMS= 0.92367E-03 Markov E=    -411.2995064     t=   681081.8
Qu     169035 E=     -411.2995213331 steps=  558 RMS= 0.85033E-03 Markov E=    -411.2995064     t=   681083.6
Qu     169036 E=     -406.5295257386 steps=  472 RMS= 0.97719E-03 Markov E=    -411.2995213     t=   681085.0
Qu     169037 E=     -406.5295260196 steps=  391 RMS= 0.87368E-03 Markov E=    -411.2995213     t=   681086.1
Qu     169038 E=     -402.7226369728 steps=  673 RMS= 0.98179E-03 Markov E=    -411.2995213     t=   681088.3
Qu     169039 E=     -402.8567365890 steps=  624 RMS= 0.92474E-03 Markov E=    -411.2995213     t=   681090.4
Qu     169040 E=     -411.2995132083 steps=  368 RMS= 0.88686E-03 Markov E=    -411.2995213     t=   681091.4
Qu     169041 E=     -399.1446378061 steps=  702 RMS= 0.67684E-03 Markov E=    -411.2995132     t=   681093.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169042  did not converge
Qu     169042 E=     -383.2129302300 steps=  989 RMS= 0.97658E-02 Markov E=    -411.2995132     t=   681097.5
Qu     169043 E=     -406.5295445822 steps=  804 RMS= 0.78936E-03 Markov E=    -411.2995132     t=   681100.4
Qu     169044 E=     -406.5295435641 steps=  522 RMS= 0.98214E-03 Markov E=    -406.5295446     t=   681102.0
Qu     169045 E=     -406.5532263259 steps=  518 RMS= 0.97644E-03 Markov E=    -406.5295436     t=   681103.6
Qu     169046 E=     -406.7213117245 steps=  444 RMS= 0.85699E-03 Markov E=    -406.5532263     t=   681104.9
Qu     169047 E=     -401.7503468064 steps=  470 RMS= 0.97543E-03 Markov E=    -406.7213117     t=   681106.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169048  did not converge
Qu     169048 E=   550036.1400742126 steps= 8348 RMS= 0.81935E-02 Markov E=    -406.7213117     t=   681143.6
Qu     169049 E=     -406.7217012819 steps=  522 RMS= 0.96630E-03 Markov E=    -406.7213117     t=   681145.2
Qu     169050 E=     -411.4449162811 steps=  433 RMS= 0.89445E-03 Markov E=    -406.7217013     t=   681146.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     169051 E=     2105.7054378255 steps=  721 RMS= 0.92272E-03 Markov E=    -411.4449163     t=   681148.9
Qu     169052 E=     -381.6180026091 steps=  808 RMS= 0.88848E-03 Markov E=    -411.4449163     t=   681151.7
Qu     169053 E=     -391.0987500940 steps=  730 RMS= 0.84064E-03 Markov E=    -411.4449163     t=   681154.2
Qu     169054 E=     -411.4449189343 steps=  435 RMS= 0.96798E-03 Markov E=    -411.4449163     t=   681155.4
Qu     169055 E=     -372.0384165350 steps=  674 RMS= 0.75298E-03 Markov E=    -411.4449189     t=   681157.7
Qu     169056 E=     -406.4788009496 steps=  829 RMS= 0.83753E-03 Markov E=    -411.4449189     t=   681160.6
Qu     169057 E=     -396.3888835294 steps=  676 RMS= 0.93338E-03 Markov E=    -411.4449189     t=   681162.9
Qu     169058 E=     -397.4736253883 steps=  753 RMS= 0.70411E-03 Markov E=    -411.4449189     t=   681165.6
Qu     169059 E=     -401.6831636622 steps=  629 RMS= 0.92591E-03 Markov E=    -411.4449189     t=   681167.6
Qu     169060 E=     -395.7285788820 steps=  748 RMS= 0.84130E-03 Markov E=    -411.4449189     t=   681170.8
Qu     169061 E=     -411.4449203904 steps=  581 RMS= 0.90362E-03 Markov E=    -411.4449189     t=   681173.0
Qu     169062 E=     -411.4449525255 steps=  436 RMS= 0.91810E-03 Markov E=    -411.4449204     t=   681174.4
Qu     169063 E=     -404.5595980548 steps=  430 RMS= 0.98875E-03 Markov E=    -411.4449525     t=   681175.8
Qu     169064 E=     -384.5385588236 steps=  660 RMS= 0.86925E-03 Markov E=    -411.4449525     t=   681178.4
Qu     169065 E=     -411.4448930366 steps=  326 RMS= 0.95689E-03 Markov E=    -411.4449525     t=   681179.3
Qu     169066 E=     -406.7303956825 steps=  757 RMS= 0.81661E-03 Markov E=    -411.4448930     t=   681182.6
Qu     169067 E=     -395.2073185112 steps=  833 RMS= 0.65742E-03 Markov E=    -411.4448930     t=   681186.0
Qu     169068 E=     -406.7488799795 steps=  440 RMS= 0.95924E-03 Markov E=    -411.4448930     t=   681187.5
Qu     169069 E=     -376.7916140696 steps=  844 RMS= 0.78028E-03 Markov E=    -411.4448930     t=   681191.2
Qu     169070 E=     -411.4449023457 steps=  421 RMS= 0.94580E-03 Markov E=    -411.4448930     t=   681192.5
Qu     169071 E=     -411.4449073140 steps=  543 RMS= 0.94547E-03 Markov E=    -411.4449023     t=   681194.5
Qu     169072 E=     -411.4449127495 steps=  299 RMS= 0.78291E-03 Markov E=    -411.4449073     t=   681195.3
Qu     169073 E=     -401.7503249110 steps=  472 RMS= 0.97578E-03 Markov E=    -411.4449127     t=   681197.0
Qu     169074 E=     -406.7212977124 steps=  450 RMS= 0.86535E-03 Markov E=    -411.4449127     t=   681198.4
Qu     169075 E=     -411.4449166678 steps=  395 RMS= 0.75360E-03 Markov E=    -411.4449127     t=   681199.6
Qu     169076 E=     -406.7213053278 steps=  379 RMS= 0.87676E-03 Markov E=    -411.4449167     t=   681200.8
Qu     169077 E=     -406.7088522223 steps=  722 RMS= 0.82576E-03 Markov E=    -411.4449167     t=   681203.7
Qu     169078 E=     -411.4449059228 steps=  316 RMS= 0.79531E-03 Markov E=    -411.4449167     t=   681204.6
Qu     169079 E=     -398.4609983225 steps=  625 RMS= 0.99430E-03 Markov E=    -411.4449059     t=   681207.1
Qu     169080 E=     -406.7212875877 steps=  394 RMS= 0.98968E-03 Markov E=    -411.4449059     t=   681208.3
Qu     169081 E=     -411.4449129137 steps=  351 RMS= 0.81149E-03 Markov E=    -411.4449059     t=   681209.3
Qu     169082 E=     -411.4449159903 steps=  369 RMS= 0.98956E-03 Markov E=    -411.4449129     t=   681210.4
Qu     169083 E=     -395.9567043048 steps=  442 RMS= 0.99727E-03 Markov E=    -411.4449160     t=   681211.8
Qu     169084 E=     -387.5737407629 steps=  951 RMS= 0.70055E-03 Markov E=    -411.4449160     t=   681216.2
Qu     169085 E=     -411.4449011031 steps=  400 RMS= 0.94518E-03 Markov E=    -411.4449160     t=   681217.4
Qu     169086 E=     -406.7212713438 steps=  373 RMS= 0.87832E-03 Markov E=    -411.4449011     t=   681218.5
Qu     169087 E=     -406.7213146942 steps=  504 RMS= 0.90557E-03 Markov E=    -411.4449011     t=   681220.3
Qu     169088 E=     -411.4449073498 steps=  586 RMS= 0.91949E-03 Markov E=    -411.4449011     t=   681222.6
Qu     169089 E=     -406.7212806992 steps=  356 RMS= 0.95277E-03 Markov E=    -411.4449073     t=   681223.6
Qu     169090 E=     -399.0499904593 steps=  705 RMS= 0.99351E-03 Markov E=    -411.4449073     t=   681226.6
Qu     169091 E=     -410.8371972949 steps=  662 RMS= 0.90750E-03 Markov E=    -411.4449073     t=   681229.3
Qu     169092 E=     -406.7213106546 steps=  702 RMS= 0.80859E-03 Markov E=    -411.4449073     t=   681232.3
Qu     169093 E=     -394.1049822856 steps=  545 RMS= 0.79699E-03 Markov E=    -406.7213107     t=   681234.3
Qu     169094 E=     -406.7213050883 steps=  553 RMS= 0.98752E-03 Markov E=    -406.7213107     t=   681236.4
Qu     169095 E=     -406.7278921732 steps=  494 RMS= 0.96530E-03 Markov E=    -406.7213051     t=   681238.1
Qu     169096 E=     -406.7212929468 steps=  388 RMS= 0.81611E-03 Markov E=    -406.7278922     t=   681239.2
Qu     169097 E=     -392.3275737945 steps=  512 RMS= 0.72106E-03 Markov E=    -406.7212929     t=   681241.0
Qu     169098 E=     -406.7212687886 steps=  429 RMS= 0.99641E-03 Markov E=    -406.7212929     t=   681242.4
Qu     169099 E=     -394.1049544777 steps=  605 RMS= 0.86958E-03 Markov E=    -406.7212688     t=   681244.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169100  did not converge
Qu     169100 E=   557946.1542717380 steps= 5688 RMS= 0.12720E-01 Markov E=    -406.7212688     t=   681276.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     169101 E=     -411.4449024157 steps=  478 RMS= 0.99626E-03 Markov E=    -406.7212688     t=   681277.9
Qu     169102 E=     -407.8121260247 steps=  357 RMS= 0.98740E-03 Markov E=    -411.4449024     t=   681279.0
Qu     169103 E=     -394.6880523881 steps=  551 RMS= 0.95839E-03 Markov E=    -407.8121260     t=   681281.0
Qu     169104 E=     -405.2707862475 steps=  526 RMS= 0.94765E-03 Markov E=    -407.8121260     t=   681282.9
Qu     169105 E=     -383.4917490145 steps=  872 RMS= 0.97229E-03 Markov E=    -405.2707862     t=   681286.7
Qu     169106 E=     -405.2707816561 steps=  481 RMS= 0.68584E-03 Markov E=    -405.2707862     t=   681288.4
Qu     169107 E=     -396.3230087203 steps=  892 RMS= 0.96184E-03 Markov E=    -405.2707817     t=   681292.2
Qu     169108 E=     -405.2707550141 steps=  355 RMS= 0.92477E-03 Markov E=    -405.2707817     t=   681293.3
Qu     169109 E=     -409.8199169663 steps=  529 RMS= 0.93548E-03 Markov E=    -405.2707550     t=   681295.2
WARNING - Quench  169110  did not converge
Qu     169110 E=  2878743.3984572890 steps=10000 RMS=  1.4716     Markov E=    -409.8199170     t=   681351.1
Qu     169111 E=     -384.8918099929 steps=  793 RMS= 0.94344E-03 Markov E=    -409.8199170     t=   681354.5
Qu     169112 E=     -409.8199154495 steps=  403 RMS= 0.65882E-03 Markov E=    -409.8199170     t=   681355.7
Qu     169113 E=     -405.5117871776 steps=  326 RMS= 0.96884E-03 Markov E=    -409.8199154     t=   681356.7
Qu     169114 E=     -375.8450017704 steps=  752 RMS= 0.91791E-03 Markov E=    -409.8199154     t=   681359.7
Qu     169115 E=     -405.5117822581 steps=  456 RMS= 0.87648E-03 Markov E=    -409.8199154     t=   681361.2
WARNING - Quench  169116  did not converge
Qu     169116 E=   919926.4448636456 steps=10000 RMS=  1.7025     Markov E=    -409.8199154     t=   681417.4
WARNING - Quench  169117  did not converge
Qu     169117 E=  1174804.4249630230 steps=10000 RMS=  11.033     Markov E=    -409.8199154     t=   681473.7
Qu     169118 E=     -405.2714639847 steps=  735 RMS= 0.93216E-03 Markov E=    -409.8199154     t=   681476.7
Qu     169119 E=     -395.5560692989 steps=  608 RMS= 0.90562E-03 Markov E=    -409.8199154     t=   681479.0
Qu     169120 E=     -405.5118083103 steps=  442 RMS= 0.79709E-03 Markov E=    -409.8199154     t=   681480.4
Qu     169121 E=     -409.8431978568 steps=  608 RMS= 0.96267E-03 Markov E=    -409.8199154     t=   681482.8
Qu     169122 E=     -373.3241162865 steps=  777 RMS= 0.87968E-03 Markov E=    -409.8431979     t=   681486.1
Qu     169123 E=     -396.3420457429 steps=  696 RMS= 0.90529E-03 Markov E=    -409.8431979     t=   681488.9
Qu     169124 E=     -390.2641010098 steps=  946 RMS= 0.88050E-03 Markov E=    -409.8431979     t=   681493.2
WARNING - Quench  169125  did not converge
Qu     169125 E=  1644853.9568883140 steps=10000 RMS=  1.7701     Markov E=    -409.8431979     t=   681549.8
Qu     169126 E=     -405.5449241333 steps=  723 RMS= 0.96145E-03 Markov E=    -409.8431979     t=   681552.8
WARNING - Quench  169127  did not converge
Qu     169127 E=  1609660.9589532940 steps=10000 RMS=  2.2952     Markov E=    -409.8431979     t=   681610.1
Qu     169128 E=     -405.3067482020 steps=  752 RMS= 0.96867E-03 Markov E=    -409.8431979     t=   681613.3
Qu     169129 E=     -409.8198894501 steps=  365 RMS= 0.84821E-03 Markov E=    -409.8431979     t=   681614.3
WARNING - Quench  169130  did not converge
Qu     169130 E=   971910.9302144537 steps=10000 RMS= 0.42871     Markov E=    -409.8198895     t=   681670.3
Qu     169131 E=     -395.1215510741 steps=  686 RMS= 0.75496E-03 Markov E=    -409.8198895     t=   681673.0
Qu     169132 E=     -390.9479226919 steps=  812 RMS= 0.80728E-03 Markov E=    -409.8198895     t=   681676.5
Qu     169133 E=     -382.4721494049 steps=  580 RMS= 0.83875E-03 Markov E=    -409.8198895     t=   681678.6
Qu     169134 E=     -409.8198865128 steps=  316 RMS= 0.94574E-03 Markov E=    -409.8198895     t=   681679.5
Qu     169135 E=     -390.0284956419 steps=  633 RMS= 0.89676E-03 Markov E=    -409.8198865     t=   681681.9
Qu     169136 E=     -386.3758732979 steps=  916 RMS= 0.60215E-03 Markov E=    -409.8198865     t=   681686.0
Qu     169137 E=     -409.8198524070 steps=  284 RMS= 0.99528E-03 Markov E=    -409.8198865     t=   681686.7
Qu     169138 E=     -405.5118389566 steps=  955 RMS= 0.58583E-03 Markov E=    -409.8198524     t=   681691.1
Qu     169139 E=     -409.8199016603 steps=  339 RMS= 0.89956E-03 Markov E=    -409.8198524     t=   681692.0
Qu     169140 E=     -385.9245207006 steps=  978 RMS= 0.83667E-03 Markov E=    -409.8199017     t=   681696.5
Qu     169141 E=     -396.3458371297 steps=  655 RMS= 0.86352E-03 Markov E=    -409.8199017     t=   681699.1
Qu     169142 E=     -405.5118083039 steps=  545 RMS= 0.96228E-03 Markov E=    -409.8199017     t=   681701.1
Qu     169143 E=     -397.6895993293 steps=  827 RMS= 0.68941E-03 Markov E=    -409.8199017     t=   681704.7
Qu     169144 E=     -405.5118024072 steps=  463 RMS= 0.86015E-03 Markov E=    -409.8199017     t=   681706.3
Qu     169145 E=   147607.9385974269 steps= 3960 RMS= 0.80974E-03 Markov E=    -405.5118024     t=   681727.3
Qu     169146 E=     -401.5259971880 steps=  443 RMS= 0.96451E-03 Markov E=    -405.5118024     t=   681728.7
Qu     169147 E=     -405.5118023379 steps=  484 RMS= 0.95307E-03 Markov E=    -405.5118024     t=   681730.3
Qu     169148 E=     -405.5117947871 steps=  371 RMS= 0.72276E-03 Markov E=    -405.5118023     t=   681731.4
Qu     169149 E=     -398.2348663457 steps=  719 RMS= 0.99141E-03 Markov E=    -405.5117948     t=   681734.3
Qu     169150 E=     -385.8546614814 steps=  963 RMS= 0.88398E-03 Markov E=    -405.5117948     t=   681738.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     169151 E=     -397.6707381125 steps=  397 RMS= 0.95442E-03 Markov E=    -405.5117948     t=   681739.6
Qu     169152 E=     -387.8864403338 steps=  448 RMS= 0.85524E-03 Markov E=    -405.5117948     t=   681741.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169153  did not converge
Qu     169153 E=  1014869.7429526480 steps= 9038 RMS= 0.41723E-01 Markov E=    -405.5117948     t=   681789.6
Qu     169154 E=     -404.4371156952 steps=  495 RMS= 0.97865E-03 Markov E=    -405.5117948     t=   681791.2
Qu     169155 E=     -394.3768681408 steps=  679 RMS= 0.99786E-03 Markov E=    -405.5117948     t=   681793.9
Qu     169156 E=     -409.8199179351 steps=  414 RMS= 0.93039E-03 Markov E=    -405.5117948     t=   681795.2
Qu     169157 E=     -405.2707837156 steps=  446 RMS= 0.64412E-03 Markov E=    -409.8199179     t=   681796.7
Qu     169158 E=     -397.1407841178 steps=  835 RMS= 0.60662E-03 Markov E=    -409.8199179     t=   681800.2
Qu     169159 E=     -393.6245823590 steps=  776 RMS= 0.97054E-03 Markov E=    -409.8199179     t=   681803.4
WARNING - Quench  169160  did not converge
Qu     169160 E=  1032256.1244005190 steps=10000 RMS= 0.40206     Markov E=    -409.8199179     t=   681858.1
Qu     169161 E=     -405.2740482248 steps=  616 RMS= 0.65302E-03 Markov E=    -409.8199179     t=   681860.4
Qu     169162 E=     -397.8387403568 steps=  812 RMS= 0.97626E-03 Markov E=    -409.8199179     t=   681863.7
Qu     169163 E=     -409.8199202667 steps=  813 RMS= 0.91653E-03 Markov E=    -409.8199179     t=   681867.1
WARNING - Quench  169164  did not converge
Qu     169164 E=   968124.2413489815 steps=10000 RMS=  8.7852     Markov E=    -409.8199203     t=   681921.7
Qu     169165 E=     -386.3182453122 steps=  601 RMS= 0.96509E-03 Markov E=    -409.8199203     t=   681924.0
Qu     169166 E=     -409.8199058790 steps=  303 RMS= 0.98991E-03 Markov E=    -409.8199203     t=   681924.8
Qu     169167 E=     -399.0971716855 steps=  356 RMS= 0.97597E-03 Markov E=    -409.8199059     t=   681925.8
Qu     169168 E=     -396.3654357320 steps=  689 RMS= 0.65056E-03 Markov E=    -409.8199059     t=   681928.4
Qu     169169 E=     -409.8199175243 steps=  470 RMS= 0.99130E-03 Markov E=    -409.8199059     t=   681930.0
Qu     169170 E=     -400.6129435292 steps=  437 RMS= 0.90360E-03 Markov E=    -409.8199175     t=   681931.4
Qu     169171 E=     -405.5177612918 steps=  626 RMS= 0.84993E-03 Markov E=    -409.8199175     t=   681933.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169172  did not converge
Qu     169172 E=   418578.9031604202 steps= 5843 RMS= 0.16583E-02 Markov E=    -409.8199175     t=   681965.6
Qu     169173 E=     -409.8199233860 steps=  366 RMS= 0.90377E-03 Markov E=    -409.8199175     t=   681966.7
Qu     169174 E=     -403.5810972338 steps=  430 RMS= 0.89131E-03 Markov E=    -409.8199234     t=   681968.0
Qu     169175 E=     3283.6744056652 steps=  761 RMS= 0.95278E-03 Markov E=    -409.8199234     t=   681971.0
Qu     169176 E=     -394.7663074713 steps=  770 RMS= 0.96268E-03 Markov E=    -409.8199234     t=   681974.1
Qu     169177 E=     -389.2854248222 steps=  602 RMS= 0.99432E-03 Markov E=    -409.8199234     t=   681976.4
Qu     169178 E=     -405.5117872331 steps=  528 RMS= 0.93957E-03 Markov E=    -409.8199234     t=   681978.2
Qu     169179 E=     -407.1308183041 steps=  549 RMS= 0.62540E-03 Markov E=    -409.8199234     t=   681980.2
Qu     169180 E=     -408.1031655159 steps=  743 RMS= 0.96762E-03 Markov E=    -409.8199234     t=   681983.1
Qu     169181 E=     -394.6968466400 steps=  622 RMS= 0.74585E-03 Markov E=    -408.1031655     t=   681985.5
Qu     169182 E=     -401.0608904393 steps=  402 RMS= 0.91712E-03 Markov E=    -408.1031655     t=   681986.7
Qu     169183 E=     -405.5117835733 steps=  559 RMS= 0.94661E-03 Markov E=    -408.1031655     t=   681988.8
Qu     169184 E=     -393.7635558554 steps=  680 RMS= 0.92636E-03 Markov E=    -405.5117836     t=   681991.4
Qu     169185 E=     -405.2712240337 steps=  659 RMS= 0.95435E-03 Markov E=    -405.5117836     t=   681994.0
Qu     169186 E=     -405.2707806100 steps=  323 RMS= 0.63955E-03 Markov E=    -405.2712240     t=   681994.9
Qu     169187 E=     -382.0952243092 steps=  503 RMS= 0.81990E-03 Markov E=    -405.2707806     t=   681996.6
Qu     169188 E=     -409.8779308245 steps=  678 RMS= 0.96523E-03 Markov E=    -405.2707806     t=   681999.2
Qu     169189 E=     -395.3691383627 steps=  895 RMS= 0.82600E-03 Markov E=    -409.8779308     t=   682003.0
Qu     169190 E=     -405.2712440381 steps=  651 RMS= 0.98305E-03 Markov E=    -409.8779308     t=   682005.5
Qu     169191 E=     -393.9097548394 steps=  501 RMS= 0.95483E-03 Markov E=    -405.2712440     t=   682007.3
Qu     169192 E=     -405.2707774960 steps=  378 RMS= 0.96849E-03 Markov E=    -405.2712440     t=   682008.4
Qu     169193 E=     3286.2638072563 steps=  922 RMS= 0.73914E-03 Markov E=    -405.2707775     t=   682012.3
Qu     169194 E=     2094.8256676342 steps=  801 RMS= 0.95779E-03 Markov E=    -405.2707775     t=   682015.7
Qu     169195 E=     -392.9182193928 steps=  698 RMS= 0.89572E-03 Markov E=    -405.2707775     t=   682018.5
Qu     169196 E=     -405.2707771826 steps=  455 RMS= 0.94931E-03 Markov E=    -405.2707775     t=   682020.0
Qu     169197 E=     3285.7298134346 steps=  926 RMS= 0.72977E-03 Markov E=    -405.2707772     t=   682023.9
Qu     169198 E=     -405.2707532126 steps=  456 RMS= 0.97521E-03 Markov E=    -405.2707772     t=   682025.3
Qu     169199 E=     -405.2707604547 steps=  395 RMS= 0.95701E-03 Markov E=    -405.2707532     t=   682026.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169200  did not converge
Qu     169200 E=   418578.9535111059 steps= 6484 RMS= 0.13128E-01 Markov E=    -405.2707605     t=   682061.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     169201 E=     -405.2707785860 steps=  557 RMS= 0.97972E-03 Markov E=    -405.2707605     t=   682064.0
Qu     169202 E=     -405.2707717206 steps=  333 RMS= 0.66295E-03 Markov E=    -405.2707786     t=   682064.9
Qu     169203 E=     -405.2708345330 steps=  412 RMS= 0.72859E-03 Markov E=    -405.2707717     t=   682066.2
Qu     169204 E=     -394.0633226216 steps=  472 RMS= 0.98836E-03 Markov E=    -405.2708345     t=   682067.8
Qu     169205 E=     -391.3776138708 steps=  662 RMS= 0.91580E-03 Markov E=    -405.2708345     t=   682070.3
Qu     169206 E=     -409.8398022889 steps=  454 RMS= 0.86197E-03 Markov E=    -405.2708345     t=   682071.8
Qu     169207 E=     -405.2707894524 steps=  494 RMS= 0.98883E-03 Markov E=    -409.8398023     t=   682073.5
Qu     169208 E=     -405.2705382590 steps=  703 RMS= 0.97009E-03 Markov E=    -409.8398023     t=   682076.3
Qu     169209 E=     -409.8397696885 steps=  373 RMS= 0.91551E-03 Markov E=    -409.8398023     t=   682077.4
Qu     169210 E=     -405.2707704889 steps=  523 RMS= 0.98764E-03 Markov E=    -409.8397697     t=   682079.2
Qu     169211 E=     -397.5244371494 steps=  765 RMS= 0.67152E-03 Markov E=    -409.8397697     t=   682082.3
Qu     169212 E=     -409.8397794764 steps=  278 RMS= 0.99903E-03 Markov E=    -409.8397697     t=   682083.0
Qu     169213 E=     -409.8397913795 steps=  549 RMS= 0.95331E-03 Markov E=    -409.8397795     t=   682085.0
Qu     169214 E=     -399.9566812959 steps=  369 RMS= 0.99906E-03 Markov E=    -409.8397914     t=   682086.1
WARNING - Quench  169215  did not converge
Qu     169215 E=  1063716.9039981520 steps=10000 RMS= 0.58152E-01 Markov E=    -409.8397914     t=   682139.1
Qu     169216 E=     -409.8361476441 steps=  481 RMS= 0.78025E-03 Markov E=    -409.8397914     t=   682140.6
Qu     169217 E=     -405.2707888647 steps=  934 RMS= 0.90476E-03 Markov E=    -409.8361476     t=   682144.7
Qu     169218 E=     -409.8397948424 steps=  272 RMS= 0.87122E-03 Markov E=    -409.8361476     t=   682145.4
Qu     169219 E=     -389.1565622682 steps=  662 RMS= 0.93246E-03 Markov E=    -409.8397948     t=   682147.9
Qu     169220 E=     -386.3759194248 steps=  989 RMS= 0.53896E-03 Markov E=    -409.8397948     t=   682152.2
Qu     169221 E=     -405.2707586389 steps=  366 RMS= 0.93907E-03 Markov E=    -409.8397948     t=   682153.2
Qu     169222 E=     -398.2701099309 steps=  615 RMS= 0.85205E-03 Markov E=    -409.8397948     t=   682155.6
Qu     169223 E=     -409.8397946173 steps=  351 RMS= 0.85276E-03 Markov E=    -409.8397948     t=   682156.6
Qu     169224 E=     -405.4773390555 steps=  547 RMS= 0.94358E-03 Markov E=    -409.8397946     t=   682158.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169225  did not converge
Qu     169225 E=   418582.7034567606 steps= 5329 RMS= 0.10447E-01 Markov E=    -409.8397946     t=   682187.3
Qu     169226 E=     -405.2707697648 steps=  569 RMS= 0.80307E-03 Markov E=    -409.8397946     t=   682189.4
Qu     169227 E=     -398.1784846207 steps=  429 RMS= 0.85160E-03 Markov E=    -409.8397946     t=   682190.7
Qu     169228 E=     -403.8369202803 steps=  987 RMS= 0.96348E-03 Markov E=    -409.8397946     t=   682194.9
Qu     169229 E=     -397.5512051111 steps= 1082 RMS= 0.70881E-03 Markov E=    -409.8397946     t=   682199.8
Qu     169230 E=     -391.4787594513 steps=  515 RMS= 0.99830E-03 Markov E=    -409.8397946     t=   682201.6
Qu     169231 E=     -390.5606472082 steps=  549 RMS= 0.90038E-03 Markov E=    -409.8397946     t=   682203.5
Qu     169232 E=     -409.8397858331 steps=  513 RMS= 0.89221E-03 Markov E=    -409.8397946     t=   682205.3
Qu     169233 E=     -405.2707731638 steps=  472 RMS= 0.79598E-03 Markov E=    -409.8397858     t=   682206.9
Qu     169234 E=     -397.2090581280 steps=  350 RMS= 0.99046E-03 Markov E=    -409.8397858     t=   682207.9
Qu     169235 E=     -394.1424208198 steps=  875 RMS= 0.80087E-03 Markov E=    -409.8397858     t=   682211.5
Qu     169236 E=     -408.9207414868 steps=  503 RMS= 0.93440E-03 Markov E=    -409.8397858     t=   682213.3
Qu     169237 E=     3262.0638016397 steps=  533 RMS= 0.82912E-03 Markov E=    -409.8397858     t=   682215.1
Qu     169238 E=     -409.8397938924 steps=  323 RMS= 0.83029E-03 Markov E=    -409.8397858     t=   682216.0
Qu     169239 E=     -409.8397662613 steps=  341 RMS= 0.95704E-03 Markov E=    -409.8397939     t=   682217.0
Qu     169240 E=     -409.8397827573 steps=  355 RMS= 0.80967E-03 Markov E=    -409.8397663     t=   682218.0
Qu     169241 E=     -394.0799634377 steps=  821 RMS= 0.77268E-03 Markov E=    -409.8397828     t=   682221.3
Qu     169242 E=     -382.3574204039 steps=  767 RMS= 0.94769E-03 Markov E=    -409.8397828     t=   682224.4
Qu     169243 E=     -399.2895486762 steps=  437 RMS= 0.99201E-03 Markov E=    -409.8397828     t=   682225.7
Qu     169244 E=     -405.2707586021 steps=  404 RMS= 0.97488E-03 Markov E=    -409.8397828     t=   682226.9
Qu     169245 E=   147611.8043211892 steps= 4962 RMS= 0.83340E-03 Markov E=    -409.8397828     t=   682253.7
Qu     169246 E=     -409.8355977881 steps=  449 RMS= 0.87631E-03 Markov E=    -409.8397828     t=   682255.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169247  did not converge
Qu     169247 E=   919926.0564410201 steps= 6359 RMS= 0.11611E-01 Markov E=    -409.8355978     t=   682289.5
Qu     169248 E=     -409.8397856542 steps=  311 RMS= 0.95863E-03 Markov E=    -409.8355978     t=   682290.3
Qu     169249 E=     -409.8199110463 steps=  412 RMS= 0.82133E-03 Markov E=    -409.8397857     t=   682291.6
Qu     169250 E=     -398.5170614716 steps=  489 RMS= 0.98414E-03 Markov E=    -409.8199110     t=   682293.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     169251 E=     -398.9106130484 steps=  460 RMS= 0.93792E-03 Markov E=    -409.8199110     t=   682294.7
Qu     169252 E=     -401.1469506301 steps=  381 RMS= 0.99414E-03 Markov E=    -409.8199110     t=   682295.9
Qu     169253 E=     -405.5239628777 steps=  529 RMS= 0.94577E-03 Markov E=    -409.8199110     t=   682297.7
Qu     169254 E=     -389.0606586743 steps=  583 RMS= 0.87617E-03 Markov E=    -409.8199110     t=   682299.9
Qu     169255 E=     -405.5117892731 steps=  357 RMS= 0.90000E-03 Markov E=    -409.8199110     t=   682300.9
Qu     169256 E=     -409.8199011542 steps=  474 RMS= 0.89604E-03 Markov E=    -409.8199110     t=   682302.5
Qu     169257 E=     -409.8199189255 steps=  354 RMS= 0.98323E-03 Markov E=    -409.8199012     t=   682303.5
Qu     169258 E=     -399.0972019694 steps=  410 RMS= 0.94213E-03 Markov E=    -409.8199189     t=   682304.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169259  did not converge
Qu     169259 E=   407367.0258168565 steps= 7318 RMS= 0.10354E-01 Markov E=    -409.8199189     t=   682344.9
Qu     169260 E=     -400.4042871785 steps=  612 RMS= 0.96778E-03 Markov E=    -409.8199189     t=   682347.2
Qu     169261 E=     -405.5378833139 steps=  556 RMS= 0.99256E-03 Markov E=    -409.8199189     t=   682349.2
Qu     169262 E=     -409.8417543322 steps=  664 RMS= 0.99947E-03 Markov E=    -409.8199189     t=   682351.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169263  did not converge
Qu     169263 E=  1644845.7901112160 steps= 4168 RMS= 0.84567E-01 Markov E=    -409.8417543     t=   682374.2
WARNING - Quench  169264  did not converge
Qu     169264 E=   940252.2583001623 steps=10000 RMS=  4.3034     Markov E=    -409.8417543     t=   682428.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169265  did not converge
Qu     169265 E=   414436.5493618483 steps= 8069 RMS= 0.37591E-01 Markov E=    -409.8417543     t=   682472.7
Qu     169266 E=     -409.8199013587 steps=  389 RMS= 0.80212E-03 Markov E=    -409.8417543     t=   682473.9
Qu     169267 E=     -409.8198766231 steps=  307 RMS= 0.93643E-03 Markov E=    -409.8199014     t=   682474.7
Qu     169268 E=     -400.1057943483 steps=  458 RMS= 0.99859E-03 Markov E=    -409.8198766     t=   682476.1
Qu     169269 E=     -388.2604842558 steps=  853 RMS= 0.94782E-03 Markov E=    -409.8198766     t=   682479.7
Qu     169270 E=     -389.5449904496 steps=  506 RMS= 0.80099E-03 Markov E=    -409.8198766     t=   682481.3
Qu     169271 E=     -387.2181595880 steps=  445 RMS= 0.73446E-03 Markov E=    -409.8198766     t=   682482.7
Qu     169272 E=     -405.5118036189 steps=  380 RMS= 0.75014E-03 Markov E=    -409.8198766     t=   682483.8
Qu     169273 E=     -405.5117910897 steps=  405 RMS= 0.98281E-03 Markov E=    -405.5118036     t=   682485.1
Qu     169274 E=     -405.5118075779 steps=  729 RMS= 0.92560E-03 Markov E=    -405.5117911     t=   682488.0
Qu     169275 E=     -409.8199049724 steps=  672 RMS= 0.91345E-03 Markov E=    -405.5118076     t=   682490.6
Qu     169276 E=     -398.4905614893 steps=  468 RMS= 0.95453E-03 Markov E=    -409.8199050     t=   682492.1
Qu     169277 E=     -396.5461269009 steps=  539 RMS= 0.83454E-03 Markov E=    -409.8199050     t=   682494.0
Qu     169278 E=     -398.8331369007 steps=  557 RMS= 0.97366E-03 Markov E=    -409.8199050     t=   682496.1
Qu     169279 E=     -382.4021428191 steps=  816 RMS= 0.92949E-03 Markov E=    -409.8199050     t=   682499.4
Qu     169280 E=     -409.8199057422 steps=  460 RMS= 0.93126E-03 Markov E=    -409.8199050     t=   682501.0
Qu     169281 E=     -390.2930403465 steps=  475 RMS= 0.92624E-03 Markov E=    -409.8199057     t=   682502.5
Qu     169282 E=     -392.2689387747 steps=  799 RMS= 0.91615E-03 Markov E=    -409.8199057     t=   682505.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169283  did not converge
Qu     169283 E=     -394.5765725097 steps=  986 RMS= 0.40642E-02 Markov E=    -409.8199057     t=   682510.2
Qu     169284 E=     -405.2708762765 steps=  637 RMS= 0.85135E-03 Markov E=    -409.8199057     t=   682512.6
Qu     169285 E=     -391.3211045617 steps=  466 RMS= 0.97737E-03 Markov E=    -409.8199057     t=   682514.1
Qu     169286 E=     -405.5118091097 steps=  430 RMS= 0.83141E-03 Markov E=    -409.8199057     t=   682515.5
Qu     169287 E=     -405.5449808889 steps=  675 RMS= 0.76822E-03 Markov E=    -409.8199057     t=   682518.1
Qu     169288 E=     -399.0274947146 steps=  749 RMS= 0.71649E-03 Markov E=    -409.8199057     t=   682521.1
Qu     169289 E=     -400.2633077154 steps=  669 RMS= 0.98721E-03 Markov E=    -409.8199057     t=   682523.7
Qu     169290 E=     -397.6099084822 steps=  563 RMS= 0.95119E-03 Markov E=    -409.8199057     t=   682525.7
Qu     169291 E=     -409.8198938835 steps=  259 RMS= 0.89160E-03 Markov E=    -409.8199057     t=   682526.4
Qu     169292 E=     -396.5271308047 steps=  842 RMS= 0.87150E-03 Markov E=    -409.8198939     t=   682529.9
Qu     169293 E=     -378.3216919491 steps=  763 RMS= 0.94382E-03 Markov E=    -409.8198939     t=   682533.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169294  did not converge
Qu     169294 E=   557870.3701159310 steps= 6337 RMS= 0.97583E-02 Markov E=    -409.8198939     t=   682567.7
Qu     169295 E=     -389.0691929367 steps=  811 RMS= 0.93931E-03 Markov E=    -409.8198939     t=   682571.0
Qu     169296 E=     -390.2141373659 steps=  798 RMS= 0.69009E-03 Markov E=    -409.8198939     t=   682574.2
Qu     169297 E=     -396.7007966423 steps=  441 RMS= 0.95089E-03 Markov E=    -409.8198939     t=   682575.7
Qu     169298 E=     -404.1748944426 steps=  418 RMS= 0.69271E-03 Markov E=    -409.8198939     t=   682576.9
Qu     169299 E=     -387.3795558830 steps=  527 RMS= 0.84333E-03 Markov E=    -409.8198939     t=   682578.8
Qu     169300 E=     -409.8199243108 steps=  336 RMS= 0.50285E-03 Markov E=    -409.8198939     t=   682579.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     169301 E=     -405.5159355192 steps=  446 RMS= 0.82666E-03 Markov E=    -409.8199243     t=   682581.2
Qu     169302 E=     -409.8199092301 steps=  456 RMS= 0.80474E-03 Markov E=    -409.8199243     t=   682582.7
Qu     169303 E=     -409.8198697193 steps=  369 RMS= 0.93352E-03 Markov E=    -409.8199092     t=   682583.7
Qu     169304 E=     -405.5332688265 steps=  612 RMS= 0.99217E-03 Markov E=    -409.8198697     t=   682586.0
Qu     169305 E=     -401.9938478891 steps=  806 RMS= 0.61215E-03 Markov E=    -409.8198697     t=   682589.5
Qu     169306 E=     -387.4411781994 steps=  801 RMS= 0.65048E-03 Markov E=    -409.8198697     t=   682592.8
Qu     169307 E=     -406.0623453956 steps=  453 RMS= 0.98561E-03 Markov E=    -409.8198697     t=   682594.3
Qu     169308 E=     -397.6707848492 steps= 1073 RMS= 0.74353E-03 Markov E=    -409.8198697     t=   682598.9
Qu     169309 E=     -394.9602240832 steps=  821 RMS= 0.77447E-03 Markov E=    -409.8198697     t=   682602.4
Qu     169310 E=     -405.2712723139 steps=  751 RMS= 0.64247E-03 Markov E=    -409.8198697     t=   682605.4
Qu     169311 E=     -404.8118776245 steps=  566 RMS= 0.95733E-03 Markov E=    -405.2712723     t=   682607.5
Qu     169312 E=     -404.8118771073 steps=  479 RMS= 0.96268E-03 Markov E=    -404.8118776     t=   682609.2
Qu     169313 E=     -404.8118742164 steps=  877 RMS= 0.93721E-03 Markov E=    -404.8118771     t=   682613.0
Qu     169314 E=     -404.8118409711 steps=  359 RMS= 0.88682E-03 Markov E=    -404.8118742     t=   682614.0
Qu     169315 E=     -404.1398089145 steps=  752 RMS= 0.97563E-03 Markov E=    -404.8118410     t=   682617.2
Qu     169316 E=     -396.8609567703 steps=  821 RMS= 0.69916E-03 Markov E=    -404.1398089     t=   682620.6
Qu     169317 E=     -406.8031509679 steps=  388 RMS= 0.98001E-03 Markov E=    -404.1398089     t=   682621.8
Qu     169318 E=     -389.0852278113 steps=  660 RMS= 0.98790E-03 Markov E=    -406.8031510     t=   682624.3
Qu     169319 E=     -406.8031404397 steps=  371 RMS= 0.93693E-03 Markov E=    -406.8031510     t=   682625.4
Qu     169320 E=     -397.9168416095 steps=  479 RMS= 0.93075E-03 Markov E=    -406.8031404     t=   682627.0
Qu     169321 E=     -403.5159314400 steps=  450 RMS= 0.77704E-03 Markov E=    -406.8031404     t=   682628.5
Qu     169322 E=     -406.3192217564 steps=  440 RMS= 0.97564E-03 Markov E=    -406.8031404     t=   682629.8
Qu     169323 E=     -406.5515047434 steps=  419 RMS= 0.82940E-03 Markov E=    -406.3192218     t=   682631.1
Qu     169324 E=     -406.5514937776 steps=  370 RMS= 0.84291E-03 Markov E=    -406.5515047     t=   682632.2
Qu     169325 E=     -400.7630483961 steps=  529 RMS= 0.99072E-03 Markov E=    -406.5514938     t=   682634.1
Qu     169326 E=     -399.5834726662 steps=  362 RMS= 0.74082E-03 Markov E=    -406.5514938     t=   682635.1
Qu     169327 E=     -399.8473352137 steps=  736 RMS= 0.73050E-03 Markov E=    -406.5514938     t=   682638.1
Qu     169328 E=     -391.6736997221 steps=  994 RMS= 0.57388E-03 Markov E=    -406.5514938     t=   682642.5
Qu     169329 E=     -400.0801396723 steps=  504 RMS= 0.95135E-03 Markov E=    -406.5514938     t=   682644.2
Qu     169330 E=     -393.2322700941 steps=  772 RMS= 0.95897E-03 Markov E=    -406.5514938     t=   682647.3
Qu     169331 E=     -386.7523868188 steps=  556 RMS= 0.97212E-03 Markov E=    -406.5514938     t=   682649.3
Qu     169332 E=     -406.5514915166 steps=  388 RMS= 0.97634E-03 Markov E=    -406.5514938     t=   682650.5
Qu     169333 E=     -406.5514890817 steps=  350 RMS= 0.96956E-03 Markov E=    -406.5514915     t=   682651.5
Qu     169334 E=     -406.5514697867 steps=  386 RMS= 0.95972E-03 Markov E=    -406.5514891     t=   682652.7
Qu     169335 E=     -389.3229239736 steps=  933 RMS= 0.89788E-03 Markov E=    -406.5514698     t=   682656.6
Qu     169336 E=     -406.8154095177 steps=  430 RMS= 0.87976E-03 Markov E=    -406.5514698     t=   682658.0
WARNING - Quench  169337  did not converge
Qu     169337 E=  1454339.8663128050 steps=10000 RMS= 0.30666     Markov E=    -406.8154095     t=   682712.9
Qu     169338 E=     -406.8153799056 steps=  347 RMS= 0.81447E-03 Markov E=    -406.8154095     t=   682713.9
Qu     169339 E=     -406.8154055719 steps=  408 RMS= 0.85652E-03 Markov E=    -406.8153799     t=   682715.2
Qu     169340 E=     -400.7776074969 steps=  878 RMS= 0.84765E-03 Markov E=    -406.8154056     t=   682718.9
Qu     169341 E=     -391.3731277319 steps=  722 RMS= 0.70286E-03 Markov E=    -406.8154056     t=   682721.7
Qu     169342 E=     3259.3246616442 steps=  500 RMS= 0.87749E-03 Markov E=    -406.8154056     t=   682723.5
Qu     169343 E=     -394.6172434724 steps=  700 RMS= 0.71389E-03 Markov E=    -406.8154056     t=   682726.2
Qu     169344 E=     -400.0800994289 steps=  411 RMS= 0.77890E-03 Markov E=    -406.8154056     t=   682727.5
Qu     169345 E=     -406.8153877237 steps=  278 RMS= 0.95698E-03 Markov E=    -406.8154056     t=   682728.2
Qu     169346 E=     -406.5514933024 steps=  508 RMS= 0.88660E-03 Markov E=    -406.8153877     t=   682729.9
Qu     169347 E=     -394.9877782156 steps=  872 RMS= 0.73588E-03 Markov E=    -406.5514933     t=   682733.6
Qu     169348 E=     -392.3842170496 steps=  695 RMS= 0.76664E-03 Markov E=    -406.5514933     t=   682736.3
Qu     169349 E=     -400.8970982766 steps=  688 RMS= 0.73793E-03 Markov E=    -406.5514933     t=   682739.0
Qu     169350 E=     -406.5514763958 steps=  377 RMS= 0.83030E-03 Markov E=    -406.5514933     t=   682740.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     169351 E=     -388.4991859413 steps=  628 RMS= 0.97737E-03 Markov E=    -406.5514764     t=   682742.5
Qu     169352 E=     -401.2443969992 steps=  914 RMS= 0.50558E-03 Markov E=    -406.5514764     t=   682746.4
Qu     169353 E=     -406.5515136000 steps=  446 RMS= 0.85323E-03 Markov E=    -406.5514764     t=   682747.9
Qu     169354 E=     -391.6737332187 steps=  983 RMS= 0.66412E-03 Markov E=    -406.5515136     t=   682752.2
Qu     169355 E=     -373.8635285077 steps=  774 RMS= 0.77806E-03 Markov E=    -406.5515136     t=   682755.2
Qu     169356 E=     5542.4868421802 steps=  847 RMS= 0.78210E-03 Markov E=    -406.5515136     t=   682758.7
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
 AMIDE BOND CHECK FAILED - discarding structure
Qu     169357 E=     -388.9184726438 steps=  769 RMS= 0.93723E-03 Markov E=    -406.5515136     t=   682761.7
Qu     169358 E=     -377.3935072839 steps=  652 RMS= 0.70658E-03 Markov E=    -406.5515136     t=   682764.3
WARNING - Quench  169359  did not converge
Qu     169359 E=  1014867.9648835970 steps=10000 RMS=  2.0106     Markov E=    -406.5515136     t=   682817.6
Qu     169360 E=     -405.3655475416 steps=  512 RMS= 0.97921E-03 Markov E=    -406.5515136     t=   682819.4
Qu     169361 E=     -400.7630464193 steps=  537 RMS= 0.83205E-03 Markov E=    -406.5515136     t=   682821.3
Qu     169362 E=     -404.2386403210 steps=  405 RMS= 0.80890E-03 Markov E=    -406.5515136     t=   682822.5
Qu     169363 E=     -400.7630438282 steps=  577 RMS= 0.90227E-03 Markov E=    -406.5515136     t=   682824.6
Qu     169364 E=     -400.7831841765 steps=  832 RMS= 0.95012E-03 Markov E=    -406.5515136     t=   682828.1
Qu     169365 E=     -390.5655834564 steps=  844 RMS= 0.57498E-03 Markov E=    -406.5515136     t=   682831.5
Qu     169366 E=     -400.7647780110 steps=  739 RMS= 0.96038E-03 Markov E=    -406.5515136     t=   682834.6
Qu     169367 E=     -406.5514652722 steps=  300 RMS= 0.93580E-03 Markov E=    -406.5515136     t=   682835.4
Qu     169368 E=     -391.6404049126 steps=  684 RMS= 0.95399E-03 Markov E=    -406.5514653     t=   682838.1
Qu     169369 E=     -399.5834841494 steps=  424 RMS= 0.82488E-03 Markov E=    -406.5514653     t=   682839.4
Qu     169370 E=     -389.7794569344 steps=  807 RMS= 0.94377E-03 Markov E=    -406.5514653     t=   682842.7
Qu     169371 E=     -401.0879487471 steps=  446 RMS= 0.87607E-03 Markov E=    -406.5514653     t=   682844.1
Qu     169372 E=     -401.9983203894 steps=  418 RMS= 0.88211E-03 Markov E=    -406.5514653     t=   682845.4
Qu     169373 E=     -395.6355951345 steps=  671 RMS= 0.80526E-03 Markov E=    -406.5514653     t=   682848.1
Qu     169374 E=     -406.8153718109 steps=  410 RMS= 0.96662E-03 Markov E=    -406.5514653     t=   682849.3
Qu     169375 E=     -399.5834840902 steps=  395 RMS= 0.85368E-03 Markov E=    -406.8153718     t=   682850.5
Qu     169376 E=     -393.0067956508 steps=  654 RMS= 0.88309E-03 Markov E=    -406.8153718     t=   682853.1
Qu     169377 E=     -391.4414653794 steps=  498 RMS= 0.65966E-03 Markov E=    -406.8153718     t=   682854.8
Qu     169378 E=     -399.6890038666 steps=  715 RMS= 0.88693E-03 Markov E=    -406.8153718     t=   682857.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169379  did not converge
Qu     169379 E=  1119495.2793746800 steps= 8177 RMS= 0.79137E-01 Markov E=    -406.8153718     t=   682902.1
Qu     169380 E=     -386.5866091032 steps=  793 RMS= 0.91568E-03 Markov E=    -406.8153718     t=   682905.4
Qu     169381 E=     -393.0449528288 steps=  633 RMS= 0.95680E-03 Markov E=    -406.8153718     t=   682907.8
Qu     169382 E=     -400.0801681032 steps=  780 RMS= 0.54870E-03 Markov E=    -406.8153718     t=   682911.0
Qu     169383 E=     -387.2577138451 steps=  779 RMS= 0.90658E-03 Markov E=    -406.8153718     t=   682914.2
Qu     169384 E=     -385.8783627856 steps=  829 RMS= 0.92882E-03 Markov E=    -406.8153718     t=   682917.6
Qu     169385 E=     -406.3192480116 steps=  591 RMS= 0.84472E-03 Markov E=    -406.8153718     t=   682919.8
Qu     169386 E=     -391.8628101504 steps=  582 RMS= 0.93746E-03 Markov E=    -406.3192480     t=   682921.9
Qu     169387 E=     -398.7406975334 steps=  779 RMS= 0.86080E-03 Markov E=    -406.3192480     t=   682925.2
Qu     169388 E=     -402.9045734484 steps=  531 RMS= 0.77154E-03 Markov E=    -406.3192480     t=   682927.1
Qu     169389 E=     -365.9516823115 steps=  652 RMS= 0.96293E-03 Markov E=    -406.3192480     t=   682929.6
Qu     169390 E=     -406.6939215835 steps=  887 RMS= 0.94348E-03 Markov E=    -406.3192480     t=   682933.3
Qu     169391 E=     -398.4560694916 steps=  634 RMS= 0.94957E-03 Markov E=    -406.6939216     t=   682935.7
Qu     169392 E=     -397.7313094292 steps=  668 RMS= 0.90517E-03 Markov E=    -406.6939216     t=   682938.3
Qu     169393 E=     -398.0496631268 steps=  397 RMS= 0.87859E-03 Markov E=    -406.6939216     t=   682939.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169394  did not converge
Qu     169394 E=     -390.0199420981 steps=  995 RMS=  1.3098     Markov E=    -406.6939216     t=   682943.8
Qu     169395 E=     -398.4560586777 steps=  681 RMS= 0.62451E-03 Markov E=    -406.6939216     t=   682946.4
Qu     169396 E=     -406.6855626594 steps=  285 RMS= 0.89216E-03 Markov E=    -406.6939216     t=   682947.2
Qu     169397 E=     -394.0297574578 steps=  681 RMS= 0.96784E-03 Markov E=    -406.6855627     t=   682949.9
Qu     169398 E=     -406.5644149498 steps=  753 RMS= 0.67891E-03 Markov E=    -406.6855627     t=   682952.9
Qu     169399 E=     -400.0801677950 steps=  517 RMS= 0.94623E-03 Markov E=    -406.5644149     t=   682954.7
Qu     169400 E=     -400.7630578981 steps=  895 RMS= 0.79064E-03 Markov E=    -406.5644149     t=   682958.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     169401 E=     -399.5834710847 steps=  412 RMS= 0.97398E-03 Markov E=    -406.5644149     t=   682959.8
Qu     169402 E=     -390.3018324522 steps=  733 RMS= 0.69228E-03 Markov E=    -406.5644149     t=   682962.7
Qu     169403 E=     -391.6403502559 steps=  649 RMS= 0.75024E-03 Markov E=    -406.5644149     t=   682965.1
WARNING - Quench  169404  did not converge
Qu     169404 E=   990504.9811578498 steps=10000 RMS= 0.83588     Markov E=    -406.5644149     t=   683018.2
Qu     169405 E=     -388.1741087661 steps=  688 RMS= 0.97288E-03 Markov E=    -406.5644149     t=   683020.9
Qu     169406 E=     -399.5834961696 steps=  529 RMS= 0.94825E-03 Markov E=    -406.5644149     t=   683022.7
Qu     169407 E=     -391.9671291425 steps=  947 RMS= 0.92481E-03 Markov E=    -406.5644149     t=   683026.8
Qu     169408 E=     -406.5514038100 steps=  374 RMS= 0.91062E-03 Markov E=    -406.5644149     t=   683027.9
Qu     169409 E=     -400.7630432975 steps=  502 RMS= 0.75513E-03 Markov E=    -406.5514038     t=   683029.6
Qu     169410 E=     -400.7630367075 steps=  431 RMS= 0.67862E-03 Markov E=    -406.5514038     t=   683031.0
Qu     169411 E=     -391.6403203531 steps=  731 RMS= 0.94570E-03 Markov E=    -406.5514038     t=   683033.9
Qu     169412 E=     -399.7751426893 steps=  691 RMS= 0.85409E-03 Markov E=    -406.5514038     t=   683036.7
Qu     169413 E=     -394.3752848494 steps=  736 RMS= 0.74135E-03 Markov E=    -406.5514038     t=   683039.6
Qu     169414 E=     -390.7131420056 steps=  638 RMS= 0.95036E-03 Markov E=    -406.5514038     t=   683042.1
Qu     169415 E=     -389.9601837666 steps=  768 RMS= 0.88137E-03 Markov E=    -406.5514038     t=   683045.2
Qu     169416 E=     -389.1296298075 steps=  640 RMS= 0.91606E-03 Markov E=    -406.5514038     t=   683047.6
Qu     169417 E=     -400.7651553103 steps=  652 RMS= 0.66532E-03 Markov E=    -406.5514038     t=   683050.1
Qu     169418 E=     -399.5834576931 steps=  450 RMS= 0.97849E-03 Markov E=    -406.5514038     t=   683051.6
Qu     169419 E=     -406.5514886123 steps=  461 RMS= 0.97475E-03 Markov E=    -406.5514038     t=   683053.1
Qu     169420 E=     -396.1715301871 steps=  412 RMS= 0.89897E-03 Markov E=    -406.5514886     t=   683054.3
Qu     169421 E=     -392.5579450317 steps=  919 RMS= 0.48782E-03 Markov E=    -406.5514886     t=   683058.3
Qu     169422 E=     -389.1425603014 steps=  584 RMS= 0.88140E-03 Markov E=    -406.5514886     t=   683060.4
Qu     169423 E=     -394.9992198672 steps=  766 RMS= 0.99931E-03 Markov E=    -406.5514886     t=   683063.5
Qu     169424 E=     -385.9009215341 steps=  795 RMS= 0.87542E-03 Markov E=    -406.5514886     t=   683066.8
Qu     169425 E=     -399.8470629022 steps=  624 RMS= 0.93160E-03 Markov E=    -406.5514886     t=   683069.2
Qu     169426 E=     -406.8154263005 steps=  496 RMS= 0.85348E-03 Markov E=    -406.5514886     t=   683070.8
Qu     169427 E=     -399.5834661677 steps=  800 RMS= 0.98020E-03 Markov E=    -406.8154263     t=   683074.2
Qu     169428 E=     -388.1770726982 steps=  683 RMS= 0.98934E-03 Markov E=    -406.8154263     t=   683076.9
Qu     169429 E=     -397.8387825844 steps=  591 RMS= 0.94569E-03 Markov E=    -406.8154263     t=   683079.1
Qu     169430 E=     -394.5373280999 steps=  728 RMS= 0.94207E-03 Markov E=    -406.8154263     t=   683082.0
Qu     169431 E=     -386.8439427927 steps=  784 RMS= 0.88588E-03 Markov E=    -406.8154263     t=   683085.3
Qu     169432 E=     -399.5835052246 steps=  526 RMS= 0.73493E-03 Markov E=    -406.8154263     t=   683087.1
Qu     169433 E=     -400.8063784945 steps=  682 RMS= 0.92750E-03 Markov E=    -406.8154263     t=   683089.8
Qu     169434 E=     -405.3654729311 steps=  689 RMS= 0.97176E-03 Markov E=    -406.8154263     t=   683092.6
Qu     169435 E=     -399.7751358334 steps=  391 RMS= 0.88267E-03 Markov E=    -406.8154263     t=   683093.8
Qu     169436 E=     -406.8131005368 steps=  510 RMS= 0.87688E-03 Markov E=    -406.8154263     t=   683095.5
Qu     169437 E=     -406.8153976292 steps=  384 RMS= 0.78372E-03 Markov E=    -406.8131005     t=   683096.6
Qu     169438 E=     -400.0801494106 steps=  443 RMS= 0.96220E-03 Markov E=    -406.8153976     t=   683098.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169439  did not converge
Qu     169439 E=   151492.7002112775 steps=  155 RMS=  190.34     Markov E=    -406.8153976     t=   683099.1
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     169440 E=     -399.5834688104 steps=  386 RMS= 0.98238E-03 Markov E=    -406.8153976     t=   683100.2
Qu     169441 E=     -389.1464085052 steps=  790 RMS= 0.95627E-03 Markov E=    -406.8153976     t=   683103.6
Qu     169442 E=     -399.5834838625 steps=  612 RMS= 0.71800E-03 Markov E=    -406.8153976     t=   683105.9
Qu     169443 E=     -399.5834897396 steps=  438 RMS= 0.85278E-03 Markov E=    -406.8153976     t=   683107.2
Qu     169444 E=     -406.8153820939 steps=  461 RMS= 0.98533E-03 Markov E=    -406.8153976     t=   683108.7
Qu     169445 E=     -406.8154135530 steps=  383 RMS= 0.89892E-03 Markov E=    -406.8153821     t=   683109.9
Qu     169446 E=     -383.3835427279 steps=  959 RMS= 0.59712E-03 Markov E=    -406.8154136     t=   683114.0
Qu     169447 E=     -400.0801511014 steps=  475 RMS= 0.68534E-03 Markov E=    -406.8154136     t=   683115.6
Qu     169448 E=     -400.7650998624 steps=  758 RMS= 0.82888E-03 Markov E=    -406.8154136     t=   683118.7
Qu     169449 E=     -391.7128461452 steps=  808 RMS= 0.92650E-03 Markov E=    -406.8154136     t=   683121.9
Qu     169450 E=     -399.5834588500 steps=  377 RMS= 0.73522E-03 Markov E=    -406.8154136     t=   683123.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     169451 E=     -394.0384821098 steps=  644 RMS= 0.92420E-03 Markov E=    -406.8154136     t=   683125.4
Qu     169452 E=     -406.8153876727 steps=  296 RMS= 0.99467E-03 Markov E=    -406.8154136     t=   683126.2
Qu     169453 E=     -391.6736597462 steps=  796 RMS= 0.92366E-03 Markov E=    -406.8153877     t=   683129.5
Qu     169454 E=     -406.3562807203 steps=  476 RMS= 0.99977E-03 Markov E=    -406.8153877     t=   683131.1
Qu     169455 E=     -399.5834910068 steps=  458 RMS= 0.96682E-03 Markov E=    -406.8153877     t=   683132.6
Qu     169456 E=     -396.2367854162 steps=  588 RMS= 0.98984E-03 Markov E=    -406.8153877     t=   683134.8
Qu     169457 E=     -396.1716832699 steps=  963 RMS= 0.65459E-03 Markov E=    -406.8153877     t=   683139.0
Qu     169458 E=     2960.7229999820 steps=  397 RMS= 0.98710E-03 Markov E=    -406.8153877     t=   683140.1
Qu     169459 E=     -400.0800416769 steps=  423 RMS= 0.79357E-03 Markov E=    -406.8153877     t=   683141.4
Qu     169460 E=     -389.6406649939 steps=  460 RMS= 0.98007E-03 Markov E=    -406.8153877     t=   683143.0
Qu     169461 E=     -400.7630491764 steps=  666 RMS= 0.88372E-03 Markov E=    -406.8153877     t=   683145.6
Qu     169462 E=     2101.6642762414 steps=  795 RMS= 0.91478E-03 Markov E=    -406.8153877     t=   683148.9
Qu     169463 E=     -400.4916378282 steps=  501 RMS= 0.90072E-03 Markov E=    -406.8153877     t=   683150.6
Qu     169464 E=     -406.8154011701 steps=  407 RMS= 0.99248E-03 Markov E=    -406.8153877     t=   683151.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169465  did not converge
Qu     169465 E=   418583.5762472910 steps= 6048 RMS= 0.56823E-02 Markov E=    -406.8154012     t=   683185.3
Qu     169466 E=     -400.0801607458 steps=  612 RMS= 0.99788E-03 Markov E=    -406.8154012     t=   683187.7
Qu     169467 E=     -406.8153897600 steps=  311 RMS= 0.99258E-03 Markov E=    -406.8154012     t=   683188.5
Qu     169468 E=     -406.8154174431 steps=  617 RMS= 0.97988E-03 Markov E=    -406.8153898     t=   683190.8
Qu     169469 E=     -400.0648788655 steps=  794 RMS= 0.90668E-03 Markov E=    -406.8154174     t=   683194.1
Qu     169470 E=     -406.8153873908 steps=  374 RMS= 0.87395E-03 Markov E=    -406.8154174     t=   683195.2
Qu     169471 E=     -391.6488526411 steps=  629 RMS= 0.84535E-03 Markov E=    -406.8153874     t=   683197.5
Qu     169472 E=     -400.0801579212 steps=  740 RMS= 0.99910E-03 Markov E=    -406.8153874     t=   683200.5
Qu     169473 E=     -390.3004191900 steps=  609 RMS= 0.99215E-03 Markov E=    -406.8153874     t=   683202.8
Qu     169474 E=     -399.7751644923 steps=  648 RMS= 0.91145E-03 Markov E=    -406.8153874     t=   683205.3
Qu     169475 E=     -394.6185332105 steps=  825 RMS= 0.70708E-03 Markov E=    -406.8153874     t=   683208.7
Qu     169476 E=     -400.0801565789 steps=  672 RMS= 0.75967E-03 Markov E=    -406.8153874     t=   683211.3
Qu     169477 E=     -406.8153619834 steps=  306 RMS= 0.91273E-03 Markov E=    -406.8153874     t=   683212.1
Qu     169478 E=     -386.5866456534 steps=  745 RMS= 0.73956E-03 Markov E=    -406.8153620     t=   683215.1
Qu     169479 E=     -399.5834098401 steps=  348 RMS= 0.99566E-03 Markov E=    -406.8153620     t=   683216.0
Qu     169480 E=     -400.0801580767 steps=  688 RMS= 0.95184E-03 Markov E=    -406.8153620     t=   683218.8
Qu     169481 E=     -400.0800686324 steps=  828 RMS= 0.91090E-03 Markov E=    -406.8153620     t=   683222.3
Qu     169482 E=     -402.9134874293 steps=  766 RMS= 0.94685E-03 Markov E=    -406.8153620     t=   683225.4
Qu     169483 E=     -400.7630401393 steps=  642 RMS= 0.90349E-03 Markov E=    -406.8153620     t=   683227.9
Qu     169484 E=     -406.8153942098 steps=  305 RMS= 0.94233E-03 Markov E=    -406.8153620     t=   683228.7
Qu     169485 E=     -406.8153939213 steps=  399 RMS= 0.91047E-03 Markov E=    -406.8153942     t=   683229.9
Qu     169486 E=     3274.5225537609 steps=  457 RMS= 0.90903E-03 Markov E=    -406.8153939     t=   683231.4
Qu     169487 E=     -407.5217405234 steps=  834 RMS= 0.95033E-03 Markov E=    -406.8153939     t=   683234.8
Qu     169488 E=     -406.8153596213 steps=  419 RMS= 0.95745E-03 Markov E=    -407.5217405     t=   683236.1
Qu     169489 E=     -406.8153908512 steps=  354 RMS= 0.96699E-03 Markov E=    -406.8153596     t=   683237.1
Qu     169490 E=     -400.7630501898 steps=  649 RMS= 0.55348E-03 Markov E=    -406.8153909     t=   683239.7
Qu     169491 E=     -389.3933434014 steps=  856 RMS= 0.88923E-03 Markov E=    -406.8153909     t=   683243.3
Qu     169492 E=     -406.8153685853 steps=  380 RMS= 0.98448E-03 Markov E=    -406.8153909     t=   683244.5
Qu     169493 E=     -394.6174946279 steps=  708 RMS= 0.90163E-03 Markov E=    -406.8153686     t=   683247.3
Qu     169494 E=     -406.8154142227 steps=  449 RMS= 0.81809E-03 Markov E=    -406.8153686     t=   683248.7
Qu     169495 E=     -399.9406648139 steps=  852 RMS= 0.91391E-03 Markov E=    -406.8154142     t=   683252.2
Qu     169496 E=     -394.3587153803 steps=  416 RMS= 0.99291E-03 Markov E=    -406.8154142     t=   683253.5
Qu     169497 E=     -400.0801215054 steps=  753 RMS= 0.79830E-03 Markov E=    -406.8154142     t=   683256.7
Qu     169498 E=     -386.6421547460 steps=  715 RMS= 0.95643E-03 Markov E=    -406.8154142     t=   683259.6
Qu     169499 E=     -390.9506246230 steps=  529 RMS= 0.95458E-03 Markov E=    -406.8154142     t=   683261.4
Qu     169500 E=     -396.7441592033 steps=  469 RMS= 0.79401E-03 Markov E=    -406.8154142     t=   683263.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     169501 E=     -383.2183876088 steps=  660 RMS= 0.76602E-03 Markov E=    -406.8154142     t=   683265.7
Qu     169502 E=     -406.8153894573 steps=  337 RMS= 0.98850E-03 Markov E=    -406.8154142     t=   683266.6
Qu     169503 E=     -406.8153900784 steps=  374 RMS= 0.86682E-03 Markov E=    -406.8153895     t=   683267.7
Qu     169504 E=     -406.8154015016 steps=  400 RMS= 0.70969E-03 Markov E=    -406.8153901     t=   683268.9
Qu     169505 E=     -403.5159278797 steps=  485 RMS= 0.97021E-03 Markov E=    -406.8154015     t=   683270.5
Qu     169506 E=     -397.2046680790 steps=  479 RMS= 0.95471E-03 Markov E=    -406.8154015     t=   683272.1
Qu     169507 E=     -400.7630424232 steps=  738 RMS= 0.99285E-03 Markov E=    -406.8154015     t=   683275.1
Qu     169508 E=     -406.8153729739 steps=  369 RMS= 0.94912E-03 Markov E=    -406.8154015     t=   683276.2
Qu     169509 E=     -393.0066126464 steps=  509 RMS= 0.87506E-03 Markov E=    -406.8153730     t=   683277.9
Qu     169510 E=     -400.7630195967 steps=  408 RMS= 0.74132E-03 Markov E=    -406.8153730     t=   683279.2
Qu     169511 E=     -400.7630313856 steps=  590 RMS= 0.93723E-03 Markov E=    -406.8153730     t=   683281.4
Qu     169512 E=     -406.5514697373 steps=  370 RMS= 0.94216E-03 Markov E=    -406.8153730     t=   683282.4
Qu     169513 E=     -406.5514739024 steps=  371 RMS= 0.99773E-03 Markov E=    -406.5514697     t=   683283.6
Qu     169514 E=     -406.5515037128 steps=  416 RMS= 0.99613E-03 Markov E=    -406.5514739     t=   683284.9
Qu     169515 E=     -399.7751546124 steps=  484 RMS= 0.96834E-03 Markov E=    -406.5515037     t=   683286.5
Qu     169516 E=     -391.6737011675 steps=  902 RMS= 0.74941E-03 Markov E=    -406.5515037     t=   683290.4
Qu     169517 E=     -400.0799361255 steps=  412 RMS= 0.99020E-03 Markov E=    -406.5515037     t=   683291.6
Qu     169518 E=     -395.8272304825 steps=  443 RMS= 0.82199E-03 Markov E=    -406.5515037     t=   683293.0
Qu     169519 E=     -389.1422580020 steps=  602 RMS= 0.95863E-03 Markov E=    -406.5515037     t=   683295.2
Qu     169520 E=     -406.5514977516 steps=  759 RMS= 0.74913E-03 Markov E=    -406.5515037     t=   683298.4
Qu     169521 E=     -406.5514926523 steps=  383 RMS= 0.90601E-03 Markov E=    -406.5514978     t=   683299.5
Qu     169522 E=     -399.8470545498 steps=  701 RMS= 0.56160E-03 Markov E=    -406.5514927     t=   683302.2
Qu     169523 E=     -400.0801328682 steps=  431 RMS= 0.71985E-03 Markov E=    -406.5514927     t=   683303.6
Qu     169524 E=     -406.8154155106 steps=  559 RMS= 0.79909E-03 Markov E=    -406.5514927     t=   683305.6
Qu     169525 E=     -400.0801612654 steps=  484 RMS= 0.93621E-03 Markov E=    -406.8154155     t=   683307.2
Qu     169526 E=     1187.2221825362 steps=  791 RMS= 0.79131E-03 Markov E=    -406.8154155     t=   683310.4
Qu     169527 E=     -394.6665876276 steps=  642 RMS= 0.93570E-03 Markov E=    -406.8154155     t=   683313.0
Qu     169528 E=     -399.5834634252 steps=  415 RMS= 0.92517E-03 Markov E=    -406.8154155     t=   683314.2
Qu     169529 E=     -401.3834562577 steps=  887 RMS= 0.82777E-03 Markov E=    -406.8154155     t=   683318.0
Qu     169530 E=     -406.8187032065 steps=  482 RMS= 0.91381E-03 Markov E=    -406.8154155     t=   683319.6
Qu     169531 E=     -400.0799223828 steps=  395 RMS= 0.70951E-03 Markov E=    -406.8187032     t=   683320.8
Qu     169532 E=     -406.8153853258 steps=  338 RMS= 0.89691E-03 Markov E=    -406.8187032     t=   683321.7
Qu     169533 E=     -399.7767958932 steps=  637 RMS= 0.65424E-03 Markov E=    -406.8153853     t=   683324.2
Qu     169534 E=     -406.8153525095 steps=  302 RMS= 0.82139E-03 Markov E=    -406.8153853     t=   683325.0
Qu     169535 E=     -393.0066391600 steps=  709 RMS= 0.98781E-03 Markov E=    -406.8153525     t=   683327.9
Qu     169536 E=     -406.8154079951 steps=  372 RMS= 0.84073E-03 Markov E=    -406.8153525     t=   683329.0
Qu     169537 E=     -399.5834954829 steps=  478 RMS= 0.96905E-03 Markov E=    -406.8154080     t=   683330.6
Qu     169538 E=     -396.8611504315 steps=  749 RMS= 0.89675E-03 Markov E=    -406.8154080     t=   683333.6
Qu     169539 E=     -396.2295703663 steps=  539 RMS= 0.97563E-03 Markov E=    -406.8154080     t=   683335.5
Qu     169540 E=     -400.0801506202 steps=  651 RMS= 0.90109E-03 Markov E=    -406.8154080     t=   683338.1
Qu     169541 E=     -399.5834669278 steps=  397 RMS= 0.99326E-03 Markov E=    -406.8154080     t=   683339.2
Qu     169542 E=     -404.2386192122 steps=  444 RMS= 0.98799E-03 Markov E=    -406.8154080     t=   683340.6
Qu     169543 E=     -406.8153978883 steps=  511 RMS= 0.99929E-03 Markov E=    -406.8154080     t=   683342.4
Qu     169544 E=     3273.1858440565 steps=  636 RMS= 0.96485E-03 Markov E=    -406.8153979     t=   683344.9
Qu     169545 E=     -406.8153805630 steps=  403 RMS= 0.91275E-03 Markov E=    -406.8153979     t=   683346.1
Qu     169546 E=     -393.5338251709 steps=  892 RMS= 0.80126E-03 Markov E=    -406.8153806     t=   683349.9
Qu     169547 E=     -406.8154001816 steps=  660 RMS= 0.97850E-03 Markov E=    -406.8153806     t=   683352.6
Qu     169548 E=     -406.8154055061 steps=  471 RMS= 0.89665E-03 Markov E=    -406.8154002     t=   683354.1
Qu     169549 E=     -386.8439384228 steps=  723 RMS= 0.95864E-03 Markov E=    -406.8154055     t=   683357.0
Qu     169550 E=     -395.7619976401 steps=  612 RMS= 0.86665E-03 Markov E=    -406.8154055     t=   683359.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     169551 E=     -404.7836075568 steps=  457 RMS= 0.82406E-03 Markov E=    -406.8154055     t=   683360.8
Qu     169552 E=     -400.7630256053 steps=  618 RMS= 0.95224E-03 Markov E=    -406.8154055     t=   683363.2
Qu     169553 E=     -389.1539198837 steps=  713 RMS= 0.83414E-03 Markov E=    -406.8154055     t=   683366.0
Qu     169554 E=     -400.7630265763 steps=  416 RMS= 0.87883E-03 Markov E=    -406.8154055     t=   683367.3
Qu     169555 E=     -391.6414683912 steps=  679 RMS= 0.76431E-03 Markov E=    -406.8154055     t=   683369.9
Qu     169556 E=     -384.4444646911 steps=  899 RMS= 0.91353E-03 Markov E=    -406.8154055     t=   683373.7
Qu     169557 E=     -395.9409426095 steps=  934 RMS= 0.79313E-03 Markov E=    -406.8154055     t=   683377.8
Qu     169558 E=     -394.3869268588 steps=  809 RMS= 0.65999E-03 Markov E=    -406.8154055     t=   683381.2
Qu     169559 E=     2089.0996631141 steps=  545 RMS= 0.93497E-03 Markov E=    -406.8154055     t=   683383.2
Qu     169560 E=     -390.1923632696 steps=  817 RMS= 0.96509E-03 Markov E=    -406.8154055     t=   683386.6
Qu     169561 E=     -399.7751481260 steps=  569 RMS= 0.91097E-03 Markov E=    -406.8154055     t=   683388.7
Qu     169562 E=     -390.2836582506 steps=  467 RMS= 0.89182E-03 Markov E=    -406.8154055     t=   683390.2
Qu     169563 E=     -406.8153922210 steps=  334 RMS= 0.99476E-03 Markov E=    -406.8154055     t=   683391.1
Qu     169564 E=     -394.6154420034 steps=  494 RMS= 0.95565E-03 Markov E=    -406.8153922     t=   683392.8
Qu     169565 E=     -406.8154063770 steps=  397 RMS= 0.82939E-03 Markov E=    -406.8153922     t=   683394.0
WARNING - Quench  169566  did not converge
Qu     169566 E=  1122702.7081862420 steps=10000 RMS= 0.27951     Markov E=    -406.8154064     t=   683447.1
Qu     169567 E=     -399.7751764341 steps= 1051 RMS= 0.64224E-03 Markov E=    -406.8154064     t=   683451.8
Qu     169568 E=     -406.5514923779 steps=  361 RMS= 0.81682E-03 Markov E=    -406.8154064     t=   683452.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     169569 E=     -373.4648998093 steps=  749 RMS= 0.94747E-03 Markov E=    -406.8154064     t=   683456.1
Qu     169570 E=     -402.5957698876 steps=  412 RMS= 0.92721E-03 Markov E=    -406.8154064     t=   683457.4
Qu     169571 E=     -402.5957965572 steps=  414 RMS= 0.98725E-03 Markov E=    -402.5957699     t=   683458.7
Qu     169572 E=     -386.0879454219 steps=  609 RMS= 0.99115E-03 Markov E=    -402.5957966     t=   683460.9
Qu     169573 E=     -403.4235312529 steps=  603 RMS= 0.97986E-03 Markov E=    -402.5957966     t=   683463.3
Qu     169574 E=     3271.9481448541 steps=  607 RMS= 0.69376E-03 Markov E=    -403.4235313     t=   683465.6
Qu     169575 E=     -403.4148201680 steps=  341 RMS= 0.99398E-03 Markov E=    -403.4235313     t=   683466.6
Qu     169576 E=     -402.5957821498 steps=  623 RMS= 0.99503E-03 Markov E=    -403.4148202     t=   683468.9
Qu     169577 E=     -397.9040446623 steps=  636 RMS= 0.91628E-03 Markov E=    -403.4148202     t=   683471.4
Qu     169578 E=     -390.2210832381 steps=  792 RMS= 0.64651E-03 Markov E=    -403.4148202     t=   683474.6
Qu     169579 E=     -397.8770874079 steps=  446 RMS= 0.94894E-03 Markov E=    -403.4148202     t=   683476.1
Qu     169580 E=     -397.8771392134 steps=  423 RMS= 0.93656E-03 Markov E=    -403.4148202     t=   683477.4
Qu     169581 E=     -397.6599796716 steps=  781 RMS= 0.93084E-03 Markov E=    -403.4148202     t=   683480.5
Qu     169582 E=     -395.7960929105 steps=  327 RMS= 0.75052E-03 Markov E=    -403.4148202     t=   683481.4
Qu     169583 E=     -403.4148338843 steps=  376 RMS= 0.99533E-03 Markov E=    -403.4148202     t=   683482.5
Qu     169584 E=     -398.2085123650 steps=  781 RMS= 0.85770E-03 Markov E=    -403.4148339     t=   683485.7
Qu     169585 E=     -398.6930223557 steps=  733 RMS= 0.62601E-03 Markov E=    -403.4148339     t=   683488.7
Qu     169586 E=     -397.8388337452 steps=  501 RMS= 0.97141E-03 Markov E=    -403.4148339     t=   683490.4
Qu     169587 E=     -375.6650413422 steps=  595 RMS= 0.75806E-03 Markov E=    -403.4148339     t=   683492.7
Qu     169588 E=     -395.2932610016 steps=  415 RMS= 0.90868E-03 Markov E=    -403.4148339     t=   683493.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169589  did not converge
Qu     169589 E=   148939.1558150295 steps= 3428 RMS= 0.10160E-01 Markov E=    -403.4148339     t=   683513.2
Qu     169590 E=     -403.4148342029 steps=  430 RMS= 0.86256E-03 Markov E=    -403.4148339     t=   683514.6
Qu     169591 E=     -397.8444439815 steps=  626 RMS= 0.95502E-03 Markov E=    -403.4148342     t=   683517.0
Qu     169592 E=     -403.4148121436 steps=  474 RMS= 0.98359E-03 Markov E=    -403.4148342     t=   683518.5
Qu     169593 E=     -395.6240284615 steps=  414 RMS= 0.94206E-03 Markov E=    -403.4148121     t=   683519.8
Qu     169594 E=     -397.8444408479 steps=  775 RMS= 0.81065E-03 Markov E=    -403.4148121     t=   683523.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169595  did not converge
Qu     169595 E=   564370.6083635658 steps= 5680 RMS= 0.19066E-01 Markov E=    -403.4148121     t=   683554.0
Qu     169596 E=     -403.4147989076 steps=  370 RMS= 0.90677E-03 Markov E=    -403.4148121     t=   683555.1
Qu     169597 E=     -403.4148603149 steps=  640 RMS= 0.81056E-03 Markov E=    -403.4147989     t=   683557.5
Qu     169598 E=     -406.1432709529 steps=  387 RMS= 0.96247E-03 Markov E=    -403.4148603     t=   683558.7
Qu     169599 E=     -401.4038413205 steps=  489 RMS= 0.73152E-03 Markov E=    -406.1432710     t=   683560.4
Qu     169600 E=     -408.5791004066 steps=  460 RMS= 0.98215E-03 Markov E=    -406.1432710     t=   683561.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     169601 E=     -408.5796696142 steps=  694 RMS= 0.95287E-03 Markov E=    -408.5791004     t=   683564.7
Qu     169602 E=     -404.1886742020 steps=  585 RMS= 0.87845E-03 Markov E=    -408.5796696     t=   683566.9
Qu     169603 E=     -408.5790743160 steps=  388 RMS= 0.83370E-03 Markov E=    -408.5796696     t=   683568.1
Qu     169604 E=     -405.0132067349 steps=  481 RMS= 0.95881E-03 Markov E=    -408.5790743     t=   683569.7
Qu     169605 E=   147623.1462710065 steps= 3508 RMS= 0.94521E-03 Markov E=    -408.5790743     t=   683588.3
Qu     169606 E=     -391.8693328611 steps=  506 RMS= 0.89095E-03 Markov E=    -408.5790743     t=   683590.1
Qu     169607 E=     -398.1400372620 steps=  472 RMS= 0.99250E-03 Markov E=    -408.5790743     t=   683591.6
Qu     169608 E=     -397.2548684026 steps=  592 RMS= 0.99501E-03 Markov E=    -408.5790743     t=   683593.7
Qu     169609 E=     -389.9897807033 steps=  706 RMS= 0.91759E-03 Markov E=    -408.5790743     t=   683596.6
Qu     169610 E=     -390.6777031525 steps=  703 RMS= 0.94886E-03 Markov E=    -408.5790743     t=   683599.4
Qu     169611 E=     -405.3655506300 steps=  478 RMS= 0.89225E-03 Markov E=    -408.5790743     t=   683601.0
Qu     169612 E=     -405.3655515500 steps=  453 RMS= 0.62348E-03 Markov E=    -408.5790743     t=   683602.5
Qu     169613 E=     -398.1400397270 steps=  468 RMS= 0.90788E-03 Markov E=    -408.5790743     t=   683604.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169614  did not converge
Qu     169614 E=   971356.6812606473 steps= 8479 RMS= 0.37676E-01 Markov E=    -408.5790743     t=   683649.9
Qu     169615 E=     -408.5791042137 steps=  383 RMS= 0.78346E-03 Markov E=    -408.5790743     t=   683651.1
Qu     169616 E=     -388.1916540561 steps=  491 RMS= 0.72084E-03 Markov E=    -408.5791042     t=   683652.8
Qu     169617 E=     -405.3655413218 steps=  499 RMS= 0.72413E-03 Markov E=    -408.5791042     t=   683654.5
Qu     169618 E=     -394.6669960632 steps=  883 RMS= 0.87110E-03 Markov E=    -408.5791042     t=   683658.1
Qu     169619 E=     -400.1460407784 steps=  470 RMS= 0.89605E-03 Markov E=    -408.5791042     t=   683659.7
Qu     169620 E=     -408.5790898557 steps=  471 RMS= 0.91686E-03 Markov E=    -408.5791042     t=   683661.3
Qu     169621 E=     -387.2064861081 steps=  653 RMS= 0.94226E-03 Markov E=    -408.5790899     t=   683663.8
Qu     169622 E=     -408.5790115343 steps=  396 RMS= 0.89473E-03 Markov E=    -408.5790899     t=   683665.0
Qu     169623 E=     -405.3836134632 steps=  515 RMS= 0.91861E-03 Markov E=    -408.5790115     t=   683666.8
Qu     169624 E=     -393.1906222028 steps=  477 RMS= 0.84787E-03 Markov E=    -408.5790115     t=   683668.4
Qu     169625 E=     -396.2295493816 steps=  508 RMS= 0.71341E-03 Markov E=    -408.5790115     t=   683670.1
Qu     169626 E=     -405.3655297412 steps=  470 RMS= 0.76076E-03 Markov E=    -408.5790115     t=   683671.6
WARNING - Quench  169627  did not converge
Qu     169627 E=  1644849.9332319360 steps=10000 RMS= 0.92830     Markov E=    -408.5790115     t=   683727.3
Qu     169628 E=     -385.4915926655 steps=  416 RMS= 0.80840E-03 Markov E=    -408.5790115     t=   683728.6
Qu     169629 E=     -405.3878004841 steps=  699 RMS= 0.84461E-03 Markov E=    -408.5790115     t=   683731.4
Qu     169630 E=     -404.1885086696 steps=  710 RMS= 0.80254E-03 Markov E=    -408.5790115     t=   683734.3
Qu     169631 E=     -408.5791050333 steps=  601 RMS= 0.99628E-03 Markov E=    -408.5790115     t=   683736.6
Qu     169632 E=     -408.5791061582 steps=  382 RMS= 0.96729E-03 Markov E=    -408.5791050     t=   683737.7
Qu     169633 E=     -408.5791184196 steps=  550 RMS= 0.82864E-03 Markov E=    -408.5791062     t=   683739.7
Qu     169634 E=     -405.3655393094 steps=  414 RMS= 0.79998E-03 Markov E=    -408.5791184     t=   683741.0
WARNING - Quench  169635  did not converge
Qu     169635 E=  1014863.1847677230 steps=10000 RMS= 0.77912     Markov E=    -408.5791184     t=   683795.7
Qu     169636 E=     -405.3655401190 steps=  470 RMS= 0.85904E-03 Markov E=    -408.5791184     t=   683797.2
Qu     169637 E=     -399.0019878322 steps=  539 RMS= 0.83294E-03 Markov E=    -408.5791184     t=   683799.1
Qu     169638 E=     -409.4807641110 steps=  725 RMS= 0.92839E-03 Markov E=    -408.5791184     t=   683802.1
Qu     169639 E=     -409.4807425147 steps=  479 RMS= 0.93235E-03 Markov E=    -409.4807641     t=   683803.7
Qu     169640 E=     -405.0527161522 steps=  367 RMS= 0.75733E-03 Markov E=    -409.4807425     t=   683804.8
Qu     169641 E=     -409.4807590081 steps=  411 RMS= 0.86080E-03 Markov E=    -409.4807425     t=   683806.0
Qu     169642 E=     -400.1460409836 steps=  529 RMS= 0.87817E-03 Markov E=    -409.4807590     t=   683807.9
Qu     169643 E=     -406.8031789493 steps= 1184 RMS= 0.99334E-03 Markov E=    -409.4807590     t=   683813.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169644  did not converge
Qu     169644 E=   407367.4072472673 steps= 6584 RMS= 0.57841E-02 Markov E=    -409.4807590     t=   683849.7
Qu     169645 E=     -398.4928032489 steps=  665 RMS= 0.89626E-03 Markov E=    -409.4807590     t=   683852.3
Qu     169646 E=     -404.7874226761 steps=  801 RMS= 0.98303E-03 Markov E=    -409.4807590     t=   683855.6
Qu     169647 E=     -409.4806928373 steps=  301 RMS= 0.96919E-03 Markov E=    -409.4807590     t=   683856.4
Qu     169648 E=     -409.4807439983 steps=  331 RMS= 0.97103E-03 Markov E=    -409.4806928     t=   683857.3
WARNING - Quench  169649  did not converge
Qu     169649 E=   942168.3843372719 steps=10000 RMS= 0.13066     Markov E=    -409.4807440     t=   683912.0
Qu     169650 E=     -389.8120142056 steps=  623 RMS= 0.99289E-03 Markov E=    -409.4807440     t=   683914.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     169651 E=     -409.4807452813 steps=  345 RMS= 0.91765E-03 Markov E=    -409.4807440     t=   683915.4
Qu     169652 E=     -382.1397303093 steps=  780 RMS= 0.40823E-03 Markov E=    -409.4807453     t=   683918.6
Qu     169653 E=     -388.6066819878 steps=  632 RMS= 0.79049E-03 Markov E=    -409.4807453     t=   683921.0
Qu     169654 E=     -389.1354478648 steps=  777 RMS= 0.86180E-03 Markov E=    -409.4807453     t=   683924.2
Qu     169655 E=     -399.8088896045 steps=  453 RMS= 0.90705E-03 Markov E=    -409.4807453     t=   683925.7
Qu     169656 E=     -405.0527093796 steps=  443 RMS= 0.71076E-03 Markov E=    -409.4807453     t=   683927.1
Qu     169657 E=     -409.4807742193 steps=  510 RMS= 0.96063E-03 Markov E=    -409.4807453     t=   683928.9
Qu     169658 E=     -405.8840062832 steps=  430 RMS= 0.70873E-03 Markov E=    -409.4807742     t=   683930.2
Qu     169659 E=     -409.4807529549 steps=  447 RMS= 0.80968E-03 Markov E=    -409.4807742     t=   683931.6
Qu     169660 E=     -405.0527231361 steps=  392 RMS= 0.91145E-03 Markov E=    -409.4807530     t=   683932.8
Qu     169661 E=     -405.0527378503 steps=  451 RMS= 0.99141E-03 Markov E=    -409.4807530     t=   683934.3
Qu     169662 E=     -405.0527335760 steps=  410 RMS= 0.71860E-03 Markov E=    -409.4807530     t=   683935.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169663  did not converge
Qu     169663 E=   557879.5419501173 steps= 6841 RMS= 0.92907E-02 Markov E=    -409.4807530     t=   683973.5
Qu     169664 E=     -409.4807268876 steps=  347 RMS= 0.99376E-03 Markov E=    -409.4807530     t=   683974.5
Qu     169665 E=     -409.4807568593 steps=  457 RMS= 0.98215E-03 Markov E=    -409.4807269     t=   683976.0
Qu     169666 E=     -397.9154196446 steps=  457 RMS= 0.97325E-03 Markov E=    -409.4807569     t=   683977.5
Qu     169667 E=     -405.0527336114 steps=  442 RMS= 0.85030E-03 Markov E=    -409.4807569     t=   683978.9
Qu     169668 E=     -404.8118539294 steps=  478 RMS= 0.89951E-03 Markov E=    -409.4807569     t=   683980.5
Qu     169669 E=     -397.5411178374 steps=  496 RMS= 0.92264E-03 Markov E=    -409.4807569     t=   683982.2
Qu     169670 E=     -409.4807447334 steps=  327 RMS= 0.74258E-03 Markov E=    -409.4807569     t=   683983.1
Qu     169671 E=     -394.3683798990 steps=  701 RMS= 0.95294E-03 Markov E=    -409.4807447     t=   683985.9
Qu     169672 E=     -398.2496693539 steps=  385 RMS= 0.88380E-03 Markov E=    -409.4807447     t=   683987.0
Qu     169673 E=     -405.0572513520 steps=  405 RMS= 0.98125E-03 Markov E=    -409.4807447     t=   683988.3
Qu     169674 E=     -409.4807622521 steps=  339 RMS= 0.87566E-03 Markov E=    -409.4807447     t=   683989.2
Qu     169675 E=     -406.8031636934 steps=  590 RMS= 0.92843E-03 Markov E=    -409.4807623     t=   683991.4
Qu     169676 E=     -409.4807441399 steps=  334 RMS= 0.90471E-03 Markov E=    -409.4807623     t=   683992.3
Qu     169677 E=     -405.0527378709 steps=  396 RMS= 0.99120E-03 Markov E=    -409.4807441     t=   683993.5
Qu     169678 E=     -393.6532200207 steps=  419 RMS= 0.96626E-03 Markov E=    -409.4807441     t=   683994.8
Qu     169679 E=     -409.4807476759 steps=  351 RMS= 0.97698E-03 Markov E=    -409.4807441     t=   683995.8
Qu     169680 E=     -400.8529937750 steps=  659 RMS= 0.92811E-03 Markov E=    -409.4807477     t=   683998.4
Qu     169681 E=     -398.2496847847 steps=  567 RMS= 0.89880E-03 Markov E=    -409.4807477     t=   684000.5
Qu     169682 E=     -398.8117625264 steps=  460 RMS= 0.96817E-03 Markov E=    -409.4807477     t=   684002.0
Qu     169683 E=     -392.7638609402 steps=  544 RMS= 0.97364E-03 Markov E=    -409.4807477     t=   684004.0
Qu     169684 E=     -409.4807371518 steps=  279 RMS= 0.78231E-03 Markov E=    -409.4807477     t=   684004.7
Qu     169685 E=     -404.8050952168 steps=  602 RMS= 0.95433E-03 Markov E=    -409.4807372     t=   684006.9
Qu     169686 E=     -405.0527310870 steps=  522 RMS= 0.97891E-03 Markov E=    -409.4807372     t=   684008.8
Qu     169687 E=     -409.4804250619 steps=  755 RMS= 0.79902E-03 Markov E=    -409.4807372     t=   684011.8
Qu     169688 E=     -405.0718765924 steps=  583 RMS= 0.90410E-03 Markov E=    -409.4804251     t=   684014.0
Qu     169689 E=     -405.0527263495 steps=  405 RMS= 0.95507E-03 Markov E=    -409.4804251     t=   684015.2
Qu     169690 E=     -390.2475844784 steps=  578 RMS= 0.93629E-03 Markov E=    -409.4804251     t=   684017.3
Qu     169691 E=     -409.4807178816 steps=  350 RMS= 0.95047E-03 Markov E=    -409.4804251     t=   684018.3
Qu     169692 E=     -405.0600636957 steps=  769 RMS= 0.95540E-03 Markov E=    -409.4807179     t=   684021.4
Qu     169693 E=     -390.1100930941 steps=  799 RMS= 0.85579E-03 Markov E=    -409.4807179     t=   684024.8
Qu     169694 E=     -392.9788613633 steps=  776 RMS= 0.90009E-03 Markov E=    -409.4807179     t=   684027.9
Qu     169695 E=     -409.4808110528 steps=  633 RMS= 0.70659E-03 Markov E=    -409.4807179     t=   684030.3
Qu     169696 E=     -392.9750928263 steps=  527 RMS= 0.94711E-03 Markov E=    -409.4808111     t=   684032.2
Qu     169697 E=     -409.5055831488 steps=  896 RMS= 0.97342E-03 Markov E=    -409.4808111     t=   684036.0
Qu     169698 E=     -405.3836054989 steps=  493 RMS= 0.88332E-03 Markov E=    -409.5055831     t=   684037.7
Qu     169699 E=     -390.5058600712 steps=  615 RMS= 0.74085E-03 Markov E=    -405.3836055     t=   684040.1
Qu     169700 E=     -405.3655149728 steps=  446 RMS= 0.98543E-03 Markov E=    -405.3836055     t=   684041.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     169701 E=     -405.0160281257 steps=  688 RMS= 0.92717E-03 Markov E=    -405.3655150     t=   684044.3
Qu     169702 E=     -389.1641701424 steps=  679 RMS= 0.92650E-03 Markov E=    -405.0160281     t=   684046.9
Qu     169703 E=     -405.0131966846 steps=  401 RMS= 0.89518E-03 Markov E=    -405.0160281     t=   684048.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169704  did not converge
Qu     169704 E=   557899.9351937332 steps= 5568 RMS= 0.15156E-01 Markov E=    -405.0131967     t=   684078.5
Qu     169705 E=     -396.7490669872 steps=  621 RMS= 0.94346E-03 Markov E=    -405.0131967     t=   684080.9
Qu     169706 E=     -405.0132071748 steps=  580 RMS= 0.83556E-03 Markov E=    -405.0131967     t=   684083.1
Qu     169707 E=     -405.0131622204 steps=  434 RMS= 0.96324E-03 Markov E=    -405.0132072     t=   684084.5
Qu     169708 E=     -405.0131877553 steps=  482 RMS= 0.97932E-03 Markov E=    -405.0131622     t=   684086.1
Qu     169709 E=     -405.0132075849 steps=  373 RMS= 0.94859E-03 Markov E=    -405.0131878     t=   684087.2
Qu     169710 E=     -393.9257808489 steps=  688 RMS= 0.88713E-03 Markov E=    -405.0132076     t=   684089.9
Qu     169711 E=     -393.9665553982 steps=  567 RMS= 0.90394E-03 Markov E=    -405.0132076     t=   684092.0
Qu     169712 E=     -405.0131994595 steps=  459 RMS= 0.97593E-03 Markov E=    -405.0132076     t=   684093.6
Qu     169713 E=     -405.0132011668 steps=  414 RMS= 0.95657E-03 Markov E=    -405.0131995     t=   684094.9
Qu     169714 E=     -400.2926188749 steps=  586 RMS= 0.96219E-03 Markov E=    -405.0132012     t=   684097.0
Qu     169715 E=     -405.0132112723 steps=  410 RMS= 0.90849E-03 Markov E=    -405.0132012     t=   684098.3
Qu     169716 E=     -405.0132009589 steps=  478 RMS= 0.99750E-03 Markov E=    -405.0132113     t=   684099.9
Qu     169717 E=     -405.0132170310 steps=  426 RMS= 0.80107E-03 Markov E=    -405.0132010     t=   684101.3
Qu     169718 E=     -398.9417055893 steps=  561 RMS= 0.71679E-03 Markov E=    -405.0132170     t=   684103.3
Qu     169719 E=     -408.8966407927 steps=  541 RMS= 0.88531E-03 Markov E=    -405.0132170     t=   684105.2
Qu     169720 E=     -390.3655745101 steps=  790 RMS= 0.97187E-03 Markov E=    -408.8966408     t=   684108.5
Qu     169721 E=     -398.1506601302 steps=  637 RMS= 0.95769E-03 Markov E=    -408.8966408     t=   684110.8
Qu     169722 E=     -393.2421033823 steps=  746 RMS= 0.95524E-03 Markov E=    -408.8966408     t=   684113.9
Qu     169723 E=     -408.8966272684 steps=  333 RMS= 0.99528E-03 Markov E=    -408.8966408     t=   684114.8
Qu     169724 E=     -400.2924316058 steps=  483 RMS= 0.82674E-03 Markov E=    -408.8966273     t=   684116.4
Qu     169725 E=     -392.3419221439 steps= 1009 RMS= 0.93954E-03 Markov E=    -408.8966273     t=   684120.7
Qu     169726 E=     -399.4643179291 steps=  344 RMS= 0.82440E-03 Markov E=    -408.8966273     t=   684121.6
Qu     169727 E=     -402.6669015179 steps=  388 RMS= 0.98673E-03 Markov E=    -408.8966273     t=   684122.6
Qu     169728 E=     -408.8966308554 steps=  347 RMS= 0.80920E-03 Markov E=    -408.8966273     t=   684123.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169729  did not converge
Qu     169729 E=   557881.0217239331 steps= 5589 RMS= 0.28525E-01 Markov E=    -408.8966309     t=   684149.2
Qu     169730 E=     -405.0132130663 steps=  445 RMS= 0.97390E-03 Markov E=    -408.8966309     t=   684150.5
Qu     169731 E=     -382.7035646812 steps=  588 RMS= 0.78738E-03 Markov E=    -408.8966309     t=   684152.4
Qu     169732 E=     -381.2867067832 steps=  955 RMS= 0.99223E-03 Markov E=    -408.8966309     t=   684155.9
Qu     169733 E=     -408.5790740348 steps=  736 RMS= 0.98407E-03 Markov E=    -408.8966309     t=   684158.5
Qu     169734 E=     -397.5179780157 steps=  694 RMS= 0.94505E-03 Markov E=    -408.5790740     t=   684160.9
Qu     169735 E=     -405.3655454027 steps=  468 RMS= 0.78728E-03 Markov E=    -408.5790740     t=   684162.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169736  did not converge
Qu     169736 E=   557872.3296796930 steps= 5723 RMS= 0.34764E-01 Markov E=    -408.5790740     t=   684188.9
Qu     169737 E=     -399.4527195489 steps=  535 RMS= 0.97959E-03 Markov E=    -408.5790740     t=   684190.6
Qu     169738 E=     -408.5790525123 steps=  478 RMS= 0.91949E-03 Markov E=    -408.5790740     t=   684192.0
Qu     169739 E=     -387.6918718170 steps=  518 RMS= 0.88924E-03 Markov E=    -408.5790525     t=   684193.6
Qu     169740 E=     -408.5792808379 steps=  608 RMS= 0.78864E-03 Markov E=    -408.5790525     t=   684195.6
Qu     169741 E=     -408.5790855631 steps=  378 RMS= 0.98887E-03 Markov E=    -408.5792808     t=   684196.6
Qu     169742 E=     -406.8153531468 steps=  377 RMS= 0.99963E-03 Markov E=    -408.5790856     t=   684197.6
Qu     169743 E=     -387.8988418600 steps=  772 RMS= 0.84838E-03 Markov E=    -408.5790856     t=   684200.3
Qu     169744 E=     -408.5790927529 steps=  415 RMS= 0.89046E-03 Markov E=    -408.5790856     t=   684201.5
Qu     169745 E=     -398.1399828073 steps=  794 RMS= 0.85095E-03 Markov E=    -408.5790928     t=   684204.3
Qu     169746 E=     -390.0906058549 steps=  717 RMS= 0.94317E-03 Markov E=    -408.5790928     t=   684206.8
Qu     169747 E=     -404.1886987156 steps=  644 RMS= 0.81838E-03 Markov E=    -408.5790928     t=   684209.0
Qu     169748 E=     -405.3834880020 steps=  575 RMS= 0.91179E-03 Markov E=    -408.5790928     t=   684210.8
Qu     169749 E=     -392.4345056703 steps=  455 RMS= 0.94334E-03 Markov E=    -408.5790928     t=   684212.1
Qu     169750 E=     -405.0146268501 steps=  789 RMS= 0.76452E-03 Markov E=    -408.5790928     t=   684214.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     169751 E=     -405.3836203523 steps=  494 RMS= 0.96374E-03 Markov E=    -408.5790928     t=   684216.4
Qu     169752 E=     -392.4075080022 steps=  773 RMS= 0.72765E-03 Markov E=    -408.5790928     t=   684219.2
Qu     169753 E=     -404.8869032513 steps=  850 RMS= 0.75221E-03 Markov E=    -408.5790928     t=   684222.2
Qu     169754 E=     -405.0131934094 steps=  456 RMS= 0.94362E-03 Markov E=    -404.8869033     t=   684223.5
Qu     169755 E=     -405.0131852757 steps=  370 RMS= 0.89633E-03 Markov E=    -405.0131934     t=   684224.6
Qu     169756 E=     -396.8330842306 steps=  402 RMS= 0.93428E-03 Markov E=    -405.0131853     t=   684225.7
Qu     169757 E=     -405.0138526753 steps=  625 RMS= 0.94641E-03 Markov E=    -405.0131853     t=   684227.8
Qu     169758 E=     -404.6934095748 steps=  810 RMS= 0.66254E-03 Markov E=    -405.0138527     t=   684230.6
Qu     169759 E=     -405.0131772816 steps=  280 RMS= 0.94962E-03 Markov E=    -404.6934096     t=   684231.3
Qu     169760 E=     -405.0132006675 steps=  372 RMS= 0.98294E-03 Markov E=    -405.0131773     t=   684232.3
Qu     169761 E=     -405.0132016052 steps=  379 RMS= 0.87994E-03 Markov E=    -405.0132007     t=   684233.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169762  did not converge
Qu     169762 E=   407365.7293379948 steps= 4683 RMS= 0.35303E-02 Markov E=    -405.0132016     t=   684254.9
Qu     169763 E=     -405.0132114863 steps=  467 RMS= 0.97479E-03 Markov E=    -405.0132016     t=   684256.4
Qu     169764 E=     -386.1234029246 steps=  848 RMS= 0.99272E-03 Markov E=    -405.0132115     t=   684259.4
Qu     169765 E=     -405.0132085354 steps=  441 RMS= 0.99979E-03 Markov E=    -405.0132115     t=   684260.7
Qu     169766 E=     -390.5759767604 steps=  879 RMS= 0.79986E-03 Markov E=    -405.0132085     t=   684263.9
Qu     169767 E=     -390.8765960459 steps=  665 RMS= 0.98480E-03 Markov E=    -405.0132085     t=   684266.1
Qu     169768 E=     -405.0131998406 steps=  413 RMS= 0.88303E-03 Markov E=    -405.0132085     t=   684267.3
Qu     169769 E=     -405.0132156299 steps=  477 RMS= 0.87406E-03 Markov E=    -405.0131998     t=   684268.7
Qu     169770 E=     -400.2924326202 steps=  508 RMS= 0.99382E-03 Markov E=    -405.0132156     t=   684270.3
Qu     169771 E=     -400.2924127090 steps=  424 RMS= 0.96750E-03 Markov E=    -400.2924326     t=   684271.5
Qu     169772 E=     -405.0133550156 steps=  623 RMS= 0.90649E-03 Markov E=    -400.2924127     t=   684273.6
Qu     169773 E=     -401.5534603712 steps=  409 RMS= 0.93818E-03 Markov E=    -405.0133550     t=   684274.7
Qu     169774 E=     -405.0132125498 steps=  387 RMS= 0.98016E-03 Markov E=    -405.0133550     t=   684275.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169775  did not converge
Qu     169775 E=  1644843.4899767480 steps= 6466 RMS= 0.85968E-01 Markov E=    -405.0132125     t=   684304.9
Qu     169776 E=     -405.0132009307 steps=  474 RMS= 0.82164E-03 Markov E=    -405.0132125     t=   684306.3
Qu     169777 E=     -398.7980318303 steps=  515 RMS= 0.77444E-03 Markov E=    -405.0132009     t=   684307.9
Qu     169778 E=     -398.1444544344 steps=  415 RMS= 0.96777E-03 Markov E=    -405.0132009     t=   684309.1
Qu     169779 E=     -397.4771847553 steps=  730 RMS= 0.87622E-03 Markov E=    -405.0132009     t=   684311.6
Qu     169780 E=     -385.4569516947 steps=  688 RMS= 0.95530E-03 Markov E=    -405.0132009     t=   684313.9
Qu     169781 E=     -386.3627114057 steps=  496 RMS= 0.83790E-03 Markov E=    -405.0132009     t=   684315.4
Qu     169782 E=     -405.0132049978 steps=  313 RMS= 0.85021E-03 Markov E=    -405.0132009     t=   684316.2
Qu     169783 E=     -403.8732493431 steps=  482 RMS= 0.94799E-03 Markov E=    -405.0132050     t=   684317.6
Qu     169784 E=     -398.4905435339 steps=  343 RMS= 0.97381E-03 Markov E=    -403.8732493     t=   684318.5
Qu     169785 E=     -405.3655425869 steps=  513 RMS= 0.86827E-03 Markov E=    -403.8732493     t=   684320.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169786  did not converge
Qu     169786 E=   563062.6061255716 steps= 6217 RMS= 0.10291E-01 Markov E=    -405.3655426     t=   684348.8
Qu     169787 E=     -405.0132138668 steps=  470 RMS= 0.87618E-03 Markov E=    -405.3655426     t=   684350.2
Qu     169788 E=     -405.0131981417 steps=  380 RMS= 0.85169E-03 Markov E=    -405.0132139     t=   684351.2
Qu     169789 E=     -405.0131590510 steps=  631 RMS= 0.96628E-03 Markov E=    -405.0131981     t=   684353.4
Qu     169790 E=     -394.9872640507 steps=  676 RMS= 0.91254E-03 Markov E=    -405.0131591     t=   684355.7
Qu     169791 E=     -405.3655119008 steps=  668 RMS= 0.99511E-03 Markov E=    -405.0131591     t=   684358.0
Qu     169792 E=     -405.3655225318 steps=  449 RMS= 0.92934E-03 Markov E=    -405.3655119     t=   684359.3
Qu     169793 E=     -408.5791102399 steps=  530 RMS= 0.94335E-03 Markov E=    -405.3655225     t=   684361.0
Qu     169794 E=     -408.5791054338 steps=  446 RMS= 0.96306E-03 Markov E=    -408.5791102     t=   684362.3
Qu     169795 E=     -394.9794539041 steps=  534 RMS= 0.79957E-03 Markov E=    -408.5791054     t=   684363.9
Qu     169796 E=     -400.1793263109 steps=  601 RMS= 0.79781E-03 Markov E=    -408.5791054     t=   684365.9
Qu     169797 E=     -405.3655514932 steps=  470 RMS= 0.98655E-03 Markov E=    -408.5791054     t=   684367.3
Qu     169798 E=     -406.8153830448 steps=  366 RMS= 0.94805E-03 Markov E=    -408.5791054     t=   684368.2
Qu     169799 E=     -399.5834573946 steps=  398 RMS= 0.81331E-03 Markov E=    -406.8153830     t=   684369.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169800  did not converge
Qu     169800 E=   407372.8989065025 steps= 5397 RMS= 0.50600E-02 Markov E=    -406.8153830     t=   684394.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     169801 E=     -406.8154097722 steps=  356 RMS= 0.87220E-03 Markov E=    -406.8153830     t=   684394.9
Qu     169802 E=     -399.5523714931 steps=  609 RMS= 0.90237E-03 Markov E=    -406.8154098     t=   684396.9
Qu     169803 E=     -389.2967654793 steps=  736 RMS= 0.91964E-03 Markov E=    -406.8154098     t=   684399.5
Qu     169804 E=     -399.5834592464 steps=  381 RMS= 0.67151E-03 Markov E=    -406.8154098     t=   684400.5
Qu     169805 E=     -385.3381869157 steps=  696 RMS= 0.92726E-03 Markov E=    -406.8154098     t=   684402.9
Qu     169806 E=     -406.8153895614 steps=  335 RMS= 0.99944E-03 Markov E=    -406.8154098     t=   684403.8
Qu     169807 E=     -408.5790963786 steps=  541 RMS= 0.85935E-03 Markov E=    -406.8153896     t=   684405.5
Qu     169808 E=     -392.6160835628 steps=  820 RMS= 0.72493E-03 Markov E=    -408.5790964     t=   684408.5
Qu     169809 E=     -398.1400276604 steps=  617 RMS= 0.96195E-03 Markov E=    -408.5790964     t=   684410.6
Qu     169810 E=     -391.3915470282 steps=  411 RMS= 0.83004E-03 Markov E=    -408.5790964     t=   684411.7
Qu     169811 E=     -401.8299163009 steps=  643 RMS= 0.86815E-03 Markov E=    -408.5790964     t=   684413.9
Qu     169812 E=     -403.9588195271 steps=  842 RMS= 0.78349E-03 Markov E=    -408.5790964     t=   684416.9
Qu     169813 E=     -404.1886102366 steps=  307 RMS= 0.97672E-03 Markov E=    -403.9588195     t=   684417.7
Qu     169814 E=     -383.7023696621 steps=  575 RMS= 0.93798E-03 Markov E=    -404.1886102     t=   684419.5
Qu     169815 E=     -404.1886587856 steps=  278 RMS= 0.85724E-03 Markov E=    -404.1886102     t=   684420.2
Qu     169816 E=     -405.4640384042 steps=  565 RMS= 0.94204E-03 Markov E=    -404.1886588     t=   684422.0
Qu     169817 E=     -393.3406512379 steps=  677 RMS= 0.84531E-03 Markov E=    -405.4640384     t=   684424.3
Qu     169818 E=     -393.9515148797 steps=  554 RMS= 0.85809E-03 Markov E=    -405.4640384     t=   684426.1
Qu     169819 E=     -405.3653877454 steps=  531 RMS= 0.97408E-03 Markov E=    -405.4640384     t=   684427.8
Qu     169820 E=     -403.1734172454 steps=  455 RMS= 0.78480E-03 Markov E=    -405.3653877     t=   684429.1
Qu     169821 E=     -405.3655392842 steps=  414 RMS= 0.73583E-03 Markov E=    -405.3653877     t=   684430.3
Qu     169822 E=     -404.6154683215 steps=  443 RMS= 0.99410E-03 Markov E=    -405.3655393     t=   684431.6
Qu     169823 E=     -405.0131852015 steps=  570 RMS= 0.95741E-03 Markov E=    -405.3655393     t=   684433.4
Qu     169824 E=     -382.2925533861 steps=  887 RMS= 0.74782E-03 Markov E=    -405.0131852     t=   684436.7
Qu     169825 E=     -405.0130980096 steps=  486 RMS= 0.89710E-03 Markov E=    -405.0131852     t=   684438.1
Qu     169826 E=     -405.0132135273 steps=  402 RMS= 0.96485E-03 Markov E=    -405.0130980     t=   684439.3
Qu     169827 E=     -405.0132156714 steps=  613 RMS= 0.79329E-03 Markov E=    -405.0132135     t=   684441.3
Qu     169828 E=     -387.8388155919 steps=  798 RMS= 0.97347E-03 Markov E=    -405.0132157     t=   684444.1
Qu     169829 E=     -404.9825459568 steps=  938 RMS= 0.64013E-03 Markov E=    -405.0132157     t=   684447.4
Qu     169830 E=     -401.2147519186 steps=  364 RMS= 0.97714E-03 Markov E=    -404.9825460     t=   684448.4
Qu     169831 E=     -385.9079797597 steps=  789 RMS= 0.70038E-03 Markov E=    -404.9825460     t=   684451.1
Qu     169832 E=     -394.7523316512 steps=  689 RMS= 0.89598E-03 Markov E=    -404.9825460     t=   684453.4
Qu     169833 E=     -401.2147298241 steps=  343 RMS= 0.96174E-03 Markov E=    -404.9825460     t=   684454.3
Qu     169834 E=     -393.5074095135 steps=  408 RMS= 0.89160E-03 Markov E=    -401.2147298     t=   684455.4
Qu     169835 E=     -401.2147465879 steps=  327 RMS= 0.87430E-03 Markov E=    -401.2147298     t=   684456.3
Qu     169836 E=     -392.1174787984 steps=  717 RMS= 0.95350E-03 Markov E=    -401.2147466     t=   684458.8
Qu     169837 E=     -401.2166875024 steps=  632 RMS= 0.99788E-03 Markov E=    -401.2147466     t=   684460.8
Qu     169838 E=     -401.2147519934 steps=  422 RMS= 0.74882E-03 Markov E=    -401.2166875     t=   684462.0
Qu     169839 E=     -405.0131807841 steps=  387 RMS= 0.82176E-03 Markov E=    -401.2147520     t=   684463.1
Qu     169840 E=     -405.0131453436 steps=  420 RMS= 0.92105E-03 Markov E=    -405.0131808     t=   684464.3
Qu     169841 E=     -408.5791156820 steps=  622 RMS= 0.74406E-03 Markov E=    -405.0131453     t=   684466.4
Qu     169842 E=     -405.3655393484 steps=  496 RMS= 0.89798E-03 Markov E=    -408.5791157     t=   684467.9
Qu     169843 E=     -396.6069041695 steps=  686 RMS= 0.88340E-03 Markov E=    -408.5791157     t=   684470.3
Qu     169844 E=     -405.3655072707 steps=  510 RMS= 0.98054E-03 Markov E=    -408.5791157     t=   684471.8
Qu     169845 E=     -390.0173679951 steps=  671 RMS= 0.80965E-03 Markov E=    -408.5791157     t=   684474.1
Qu     169846 E=     -408.5790861053 steps=  400 RMS= 0.96805E-03 Markov E=    -408.5791157     t=   684475.2
Qu     169847 E=     -405.3655378289 steps=  480 RMS= 0.97685E-03 Markov E=    -408.5790861     t=   684476.6
Qu     169848 E=     -399.1143089841 steps=  530 RMS= 0.97742E-03 Markov E=    -408.5790861     t=   684478.3
Qu     169849 E=     -405.0224080085 steps=  918 RMS= 0.86989E-03 Markov E=    -408.5790861     t=   684481.6
Qu     169850 E=     -405.3655465220 steps=  435 RMS= 0.95629E-03 Markov E=    -408.5790861     t=   684482.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     169851 E=     -404.1886946710 steps= 1120 RMS= 0.82430E-03 Markov E=    -408.5790861     t=   684487.1
Qu     169852 E=     -386.8812368160 steps=  549 RMS= 0.99512E-03 Markov E=    -408.5790861     t=   684488.9
Qu     169853 E=     -409.4807388542 steps=  506 RMS= 0.88200E-03 Markov E=    -408.5790861     t=   684490.4
Qu     169854 E=     -405.0882715030 steps=  740 RMS= 0.97990E-03 Markov E=    -409.4807389     t=   684493.0
Qu     169855 E=     -409.4807590714 steps=  859 RMS= 0.92582E-03 Markov E=    -409.4807389     t=   684496.2
Qu     169856 E=     -409.4956467028 steps=  503 RMS= 0.85937E-03 Markov E=    -409.4807591     t=   684497.7
Qu     169857 E=     -393.5538974104 steps=  441 RMS= 0.85092E-03 Markov E=    -409.4956467     t=   684499.0
Qu     169858 E=     -378.1026120244 steps=  846 RMS= 0.81389E-03 Markov E=    -409.4956467     t=   684502.0
Qu     169859 E=     -409.4956407094 steps=  552 RMS= 0.95032E-03 Markov E=    -409.4956467     t=   684503.8
Qu     169860 E=     -397.1322872276 steps=  478 RMS= 0.96766E-03 Markov E=    -409.4956407     t=   684505.2
Qu     169861 E=     -399.9078299705 steps=  507 RMS= 0.81848E-03 Markov E=    -409.4956407     t=   684506.8
Qu     169862 E=     -404.8182030171 steps=  454 RMS= 0.85248E-03 Markov E=    -409.4956407     t=   684508.1
Qu     169863 E=     -409.4956359514 steps=  347 RMS= 0.98287E-03 Markov E=    -409.4956407     t=   684509.0
Qu     169864 E=     1189.3279929361 steps=  931 RMS= 0.84586E-03 Markov E=    -409.4956360     t=   684512.4
Qu     169865 E=     -408.8966304451 steps=  372 RMS= 0.98098E-03 Markov E=    -409.4956360     t=   684513.4
Qu     169866 E=     -409.4956429273 steps=  336 RMS= 0.80386E-03 Markov E=    -409.4956360     t=   684514.3
Qu     169867 E=     -404.8118790397 steps=  465 RMS= 0.84834E-03 Markov E=    -409.4956429     t=   684515.7
Qu     169868 E=     -404.8118733499 steps=  460 RMS= 0.82794E-03 Markov E=    -409.4956429     t=   684517.0
Qu     169869 E=     -394.5276040258 steps=  629 RMS= 0.84661E-03 Markov E=    -409.4956429     t=   684519.1
Qu     169870 E=     -386.0939259661 steps=  672 RMS= 0.86106E-03 Markov E=    -409.4956429     t=   684521.5
Qu     169871 E=     -409.4956194338 steps=  359 RMS= 0.95939E-03 Markov E=    -409.4956429     t=   684522.4
Qu     169872 E=     -392.5204872000 steps=  704 RMS= 0.72776E-03 Markov E=    -409.4956194     t=   684524.8
Qu     169873 E=     -393.6692944034 steps= 1252 RMS= 0.89097E-03 Markov E=    -409.4956194     t=   684529.6
Qu     169874 E=     -391.0087591178 steps=  523 RMS= 0.99714E-03 Markov E=    -409.4956194     t=   684531.2
Qu     169875 E=     -404.8118545602 steps=  503 RMS= 0.96009E-03 Markov E=    -409.4956194     t=   684532.8
Qu     169876 E=     -404.8117843934 steps=  737 RMS= 0.85436E-03 Markov E=    -409.4956194     t=   684535.4
Qu     169877 E=     -404.8855466058 steps=  939 RMS= 0.95892E-03 Markov E=    -409.4956194     t=   684538.9
Qu     169878 E=     -409.4956370843 steps=  831 RMS= 0.80948E-03 Markov E=    -409.4956194     t=   684541.9
Qu     169879 E=     3285.0004397485 steps=  846 RMS= 0.81989E-03 Markov E=    -409.4956371     t=   684544.9
Qu     169880 E=     -400.0718969771 steps=  588 RMS= 0.83190E-03 Markov E=    -409.4956371     t=   684546.9
Qu     169881 E=     -409.4956345206 steps=  472 RMS= 0.97474E-03 Markov E=    -409.4956371     t=   684548.3
Qu     169882 E=     -404.8118351571 steps=  709 RMS= 0.93049E-03 Markov E=    -409.4956345     t=   684550.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169883  did not converge
Qu     169883 E=     -404.8173572280 steps=  982 RMS= 0.87852E-02 Markov E=    -409.4956345     t=   684554.6
Qu     169884 E=     -404.8118326772 steps=  849 RMS= 0.81418E-03 Markov E=    -409.4956345     t=   684557.7
Qu     169885 E=     -403.2267459693 steps=  537 RMS= 0.89060E-03 Markov E=    -409.4956345     t=   684559.5
Qu     169886 E=     -379.0107615193 steps=  489 RMS= 0.89495E-03 Markov E=    -409.4956345     t=   684561.0
Qu     169887 E=     -404.8118573077 steps=  452 RMS= 0.85103E-03 Markov E=    -409.4956345     t=   684562.3
WARNING - Quench  169888  did not converge
Qu     169888 E=   919929.5619882883 steps=10000 RMS= 0.96811E-01 Markov E=    -409.4956345     t=   684607.1
Qu     169889 E=     -404.8118705464 steps=  500 RMS= 0.91034E-03 Markov E=    -409.4956345     t=   684608.6
Qu     169890 E=     -387.7051142483 steps=  825 RMS= 0.97664E-03 Markov E=    -409.4956345     t=   684611.5
Qu     169891 E=     -409.4956279080 steps=  344 RMS= 0.88889E-03 Markov E=    -409.4956345     t=   684612.4
Qu     169892 E=     2972.9002691774 steps=  646 RMS= 0.94348E-03 Markov E=    -409.4956279     t=   684614.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169893  did not converge
Qu     169893 E=   414860.9766181236 steps= 6001 RMS= 0.46862E-02 Markov E=    -409.4956279     t=   684642.3
Qu     169894 E=     -396.7605090244 steps=  378 RMS= 0.99144E-03 Markov E=    -409.4956279     t=   684643.3
Qu     169895 E=     -397.7575929621 steps=  688 RMS= 0.68735E-03 Markov E=    -409.4956279     t=   684645.6
Qu     169896 E=     -396.9104426456 steps=  458 RMS= 0.97586E-03 Markov E=    -409.4956279     t=   684647.0
Qu     169897 E=     -381.7688375550 steps=  763 RMS= 0.80180E-03 Markov E=    -409.4956279     t=   684649.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169898  did not converge
Qu     169898 E=   407360.9389129959 steps= 9726 RMS= 0.36523E-02 Markov E=    -409.4956279     t=   684694.5
Qu     169899 E=     -404.8198426451 steps=  688 RMS= 0.99795E-03 Markov E=    -409.4956279     t=   684696.8
Qu     169900 E=     -409.4807618786 steps=  668 RMS= 0.94123E-03 Markov E=    -409.4956279     t=   684699.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     169901 E=     -378.7705651708 steps=  741 RMS= 0.78083E-03 Markov E=    -409.4807619     t=   684701.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169902  did not converge
Qu     169902 E=   414865.9128452784 steps= 8325 RMS= 0.58577E-02 Markov E=    -409.4807619     t=   684740.1
Qu     169903 E=     -396.2971428371 steps=  558 RMS= 0.97396E-03 Markov E=    -409.4807619     t=   684741.9
Qu     169904 E=     -405.3652967990 steps=  768 RMS= 0.85429E-03 Markov E=    -409.4807619     t=   684744.7
Qu     169905 E=     -409.4807374385 steps=  370 RMS= 0.91193E-03 Markov E=    -409.4807619     t=   684745.7
Qu     169906 E=     -409.4807512078 steps=  336 RMS= 0.86022E-03 Markov E=    -409.4807374     t=   684746.6
Qu     169907 E=     -389.8876498808 steps=  878 RMS= 0.93923E-03 Markov E=    -409.4807512     t=   684749.8
Qu     169908 E=     -404.8118669172 steps=  660 RMS= 0.94382E-03 Markov E=    -409.4807512     t=   684752.0
Qu     169909 E=     -404.9328897311 steps=  678 RMS= 0.96048E-03 Markov E=    -409.4807512     t=   684754.3
Qu     169910 E=     -409.4807375181 steps=  792 RMS= 0.88412E-03 Markov E=    -409.4807512     t=   684757.1
Qu     169911 E=     -397.1540272722 steps=  518 RMS= 0.98422E-03 Markov E=    -409.4807375     t=   684758.7
Qu     169912 E=     -400.8599136911 steps=  555 RMS= 0.77233E-03 Markov E=    -409.4807375     t=   684760.5
Qu     169913 E=     -403.8242383424 steps=  630 RMS= 0.90274E-03 Markov E=    -409.4807375     t=   684762.6
Qu     169914 E=     -387.0953993919 steps=  852 RMS= 0.90301E-03 Markov E=    -409.4807375     t=   684765.7
Qu     169915 E=     -409.4807459654 steps=  920 RMS= 0.98505E-03 Markov E=    -409.4807375     t=   684769.1
Qu     169916 E=     2107.8506226438 steps=  773 RMS= 0.75623E-03 Markov E=    -409.4807460     t=   684771.7
Qu     169917 E=     -409.4807546507 steps=  469 RMS= 0.98089E-03 Markov E=    -409.4807460     t=   684773.1
Qu     169918 E=     -399.8164624826 steps=  477 RMS= 0.98726E-03 Markov E=    -409.4807547     t=   684774.5
Qu     169919 E=     -397.0428667881 steps=  822 RMS= 0.97400E-03 Markov E=    -409.4807547     t=   684777.5
Qu     169920 E=     -409.4807544620 steps=  507 RMS= 0.97387E-03 Markov E=    -409.4807547     t=   684779.1
Qu     169921 E=     -409.4807272735 steps=  361 RMS= 0.98841E-03 Markov E=    -409.4807545     t=   684780.0
Qu     169922 E=     -405.0527094293 steps=  423 RMS= 0.89170E-03 Markov E=    -409.4807273     t=   684781.2
Qu     169923 E=     -390.5027839571 steps=  824 RMS= 0.72962E-03 Markov E=    -409.4807273     t=   684784.2
Qu     169924 E=     -399.8088818131 steps=  401 RMS= 0.94126E-03 Markov E=    -409.4807273     t=   684785.3
Qu     169925 E=     -409.5058396579 steps=  722 RMS= 0.93292E-03 Markov E=    -409.4807273     t=   684787.8
Qu     169926 E=     -392.0225943685 steps=  941 RMS= 0.92846E-03 Markov E=    -409.5058397     t=   684791.3
Qu     169927 E=     -409.2713816209 steps=  637 RMS= 0.94070E-03 Markov E=    -409.5058397     t=   684793.4
Qu     169928 E=     -409.4807240193 steps=  275 RMS= 0.94402E-03 Markov E=    -409.2713816     t=   684794.1
Qu     169929 E=     -391.9773479679 steps= 1078 RMS= 0.87776E-03 Markov E=    -409.4807240     t=   684798.3
Qu     169930 E=     -404.8118294785 steps=  546 RMS= 0.97158E-03 Markov E=    -409.4807240     t=   684800.1
Qu     169931 E=     -402.2016623318 steps=  485 RMS= 0.96878E-03 Markov E=    -409.4807240     t=   684801.6
Qu     169932 E=     -405.0527385233 steps=  490 RMS= 0.75378E-03 Markov E=    -409.4807240     t=   684803.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169933  did not converge
Qu     169933 E=   557867.4722920200 steps= 6144 RMS= 0.79239E-02 Markov E=    -405.0527385     t=   684831.5
Qu     169934 E=     -393.0489405867 steps=  739 RMS= 0.90493E-03 Markov E=    -405.0527385     t=   684834.1
Qu     169935 E=     -405.0597121622 steps=  692 RMS= 0.94900E-03 Markov E=    -405.0527385     t=   684836.4
Qu     169936 E=     -404.8118518682 steps=  435 RMS= 0.98289E-03 Markov E=    -405.0597122     t=   684837.7
Qu     169937 E=     -392.9581687736 steps=  855 RMS= 0.90069E-03 Markov E=    -404.8118519     t=   684840.7
Qu     169938 E=     -395.8719571666 steps=  553 RMS= 0.86049E-03 Markov E=    -404.8118519     t=   684842.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169939  did not converge
Qu     169939 E=   557877.4714799584 steps= 5894 RMS= 0.10566E-01 Markov E=    -404.8118519     t=   684869.7
Qu     169940 E=     2105.1011323609 steps=  947 RMS= 0.91592E-03 Markov E=    -404.8118519     t=   684873.1
Qu     169941 E=     -404.8118704864 steps=  413 RMS= 0.97622E-03 Markov E=    -404.8118519     t=   684874.2
Qu     169942 E=     -404.8124300805 steps=  743 RMS= 0.65134E-03 Markov E=    -404.8118705     t=   684876.8
Qu     169943 E=     -407.3053703312 steps=  655 RMS= 0.76267E-03 Markov E=    -404.8124301     t=   684879.1
Qu     169944 E=     -404.6616660005 steps=  365 RMS= 0.90137E-03 Markov E=    -407.3053703     t=   684880.0
Qu     169945 E=     -385.0254688121 steps=  654 RMS= 0.86120E-03 Markov E=    -407.3053703     t=   684882.2
Qu     169946 E=     -397.3752316401 steps=  297 RMS= 0.93063E-03 Markov E=    -407.3053703     t=   684882.9
Qu     169947 E=     -381.4953261128 steps=  715 RMS= 0.68723E-03 Markov E=    -407.3053703     t=   684885.3
Qu     169948 E=     -397.3752576374 steps=  398 RMS= 0.90035E-03 Markov E=    -407.3053703     t=   684886.3
Qu     169949 E=     -408.7739995870 steps=  405 RMS= 0.98602E-03 Markov E=    -407.3053703     t=   684887.5
Qu     169950 E=     -405.0509284719 steps=  442 RMS= 0.98879E-03 Markov E=    -408.7739996     t=   684888.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     169951 E=     -408.7740571713 steps=  456 RMS= 0.94035E-03 Markov E=    -408.7739996     t=   684890.1
Qu     169952 E=     -394.7516677457 steps=  642 RMS= 0.90415E-03 Markov E=    -408.7740572     t=   684892.2
Qu     169953 E=     -391.6175368105 steps=  624 RMS= 0.88022E-03 Markov E=    -408.7740572     t=   684894.2
Qu     169954 E=     -392.8997772248 steps=  961 RMS= 0.75795E-03 Markov E=    -408.7740572     t=   684898.4
Qu     169955 E=     -389.0874972718 steps=  453 RMS= 0.91564E-03 Markov E=    -408.7740572     t=   684899.8
Qu     169956 E=     -391.4113702706 steps=  684 RMS= 0.92320E-03 Markov E=    -408.7740572     t=   684902.5
Qu     169957 E=     -405.0509339499 steps=  444 RMS= 0.90321E-03 Markov E=    -408.7740572     t=   684904.0
Qu     169958 E=     -403.9469670269 steps=  696 RMS= 0.86176E-03 Markov E=    -408.7740572     t=   684906.7
Qu     169959 E=     -392.4716313468 steps=  408 RMS= 0.93212E-03 Markov E=    -408.7740572     t=   684908.0
Qu     169960 E=     -386.3794641000 steps=  684 RMS= 0.73989E-03 Markov E=    -408.7740572     t=   684910.7
Qu     169961 E=     -399.6121681894 steps=  540 RMS= 0.97646E-03 Markov E=    -408.7740572     t=   684912.6
Qu     169962 E=     -401.1460816940 steps=  477 RMS= 0.94454E-03 Markov E=    -408.7740572     t=   684914.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169963  did not converge
Qu     169963 E=   407357.7026124719 steps= 7672 RMS= 0.69434E-02 Markov E=    -408.7740572     t=   684956.7
Qu     169964 E=     -408.7740461720 steps=  387 RMS= 0.87894E-03 Markov E=    -408.7740572     t=   684957.9
Qu     169965 E=     -390.4940010261 steps=  967 RMS= 0.98022E-03 Markov E=    -408.7740462     t=   684962.0
Qu     169966 E=     -405.0509353524 steps=  594 RMS= 0.91302E-03 Markov E=    -408.7740462     t=   684964.3
Qu     169967 E=     -405.0509341327 steps=  439 RMS= 0.88750E-03 Markov E=    -408.7740462     t=   684965.7
Qu     169968 E=     -408.7740434783 steps=  334 RMS= 0.91942E-03 Markov E=    -408.7740462     t=   684966.6
Qu     169969 E=     -397.7173074106 steps=  423 RMS= 0.99049E-03 Markov E=    -408.7740435     t=   684967.9
Qu     169970 E=     -380.4919308149 steps= 1207 RMS= 0.73911E-03 Markov E=    -408.7740435     t=   684973.5
Qu     169971 E=     -392.5472306808 steps=  577 RMS= 0.81965E-03 Markov E=    -408.7740435     t=   684975.6
Qu     169972 E=     -382.9709459557 steps=  522 RMS= 0.85958E-03 Markov E=    -408.7740435     t=   684977.4
Qu     169973 E=     -392.7608021912 steps=  757 RMS= 0.96920E-03 Markov E=    -408.7740435     t=   684980.5
Qu     169974 E=     -397.8795626838 steps=  916 RMS= 0.94498E-03 Markov E=    -408.7740435     t=   684984.5
Qu     169975 E=     -403.9469876379 steps=  664 RMS= 0.90707E-03 Markov E=    -408.7740435     t=   684987.1
Qu     169976 E=     -391.2902311046 steps=  642 RMS= 0.75985E-03 Markov E=    -408.7740435     t=   684989.6
Qu     169977 E=     -398.7627473624 steps=  530 RMS= 0.93162E-03 Markov E=    -408.7740435     t=   684991.4
Qu     169978 E=     -408.4886757997 steps=  363 RMS= 0.92729E-03 Markov E=    -408.7740435     t=   684992.6
Qu     169979 E=     -404.8723774539 steps=  502 RMS= 0.95086E-03 Markov E=    -408.4886758     t=   684994.3
Qu     169980 E=     -394.0009302516 steps=  458 RMS= 0.86410E-03 Markov E=    -408.4886758     t=   684995.8
Qu     169981 E=     -407.9117536134 steps=  451 RMS= 0.94553E-03 Markov E=    -408.4886758     t=   684997.2
Qu     169982 E=     -394.7326387246 steps=  556 RMS= 0.78147E-03 Markov E=    -408.4886758     t=   684999.2
Qu     169983 E=     -393.5014626039 steps=  483 RMS= 0.80295E-03 Markov E=    -408.4886758     t=   685000.8
Qu     169984 E=     -406.0578755318 steps=  459 RMS= 0.88902E-03 Markov E=    -408.4886758     t=   685002.3
Qu     169985 E=     -390.0360343252 steps=  631 RMS= 0.84981E-03 Markov E=    -408.4886758     t=   685004.7
Qu     169986 E=     -388.3009035314 steps=  709 RMS= 0.71297E-03 Markov E=    -408.4886758     t=   685007.5
Qu     169987 E=     -408.4887039496 steps=  356 RMS= 0.83414E-03 Markov E=    -408.4886758     t=   685008.5
Qu     169988 E=     -399.6070748816 steps=  982 RMS= 0.74515E-03 Markov E=    -408.4887039     t=   685012.8
Qu     169989 E=     -408.4886751388 steps=  451 RMS= 0.85016E-03 Markov E=    -408.4887039     t=   685014.2
Qu     169990 E=     -401.0601605907 steps=  524 RMS= 0.90860E-03 Markov E=    -408.4886751     t=   685016.1
Qu     169991 E=     -401.6366005393 steps=  702 RMS= 0.98069E-03 Markov E=    -408.4886751     t=   685018.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  169992  did not converge
Qu     169992 E=     -400.9461672824 steps=  988 RMS=  113.44     Markov E=    -401.6366005     t=   685023.1
Qu     169993 E=     -408.4886896206 steps=  665 RMS= 0.88582E-03 Markov E=    -400.9461673     t=   685025.7
Qu     169994 E=     -404.2103461993 steps=  842 RMS= 0.85712E-03 Markov E=    -408.4886896     t=   685029.2
Qu     169995 E=     -404.1593445194 steps=  432 RMS= 0.80562E-03 Markov E=    -404.2103462     t=   685030.6
Qu     169996 E=     -404.1593510644 steps=  603 RMS= 0.95565E-03 Markov E=    -404.1593445     t=   685032.9
Qu     169997 E=     -408.4886930279 steps=  466 RMS= 0.85264E-03 Markov E=    -404.1593511     t=   685034.4
Qu     169998 E=     -394.0631701732 steps=  608 RMS= 0.83753E-03 Markov E=    -408.4886930     t=   685036.7
Qu     169999 E=     -387.6146404227 steps=  760 RMS= 0.97021E-03 Markov E=    -408.4886930     t=   685039.8
Qu     170000 E=     -388.0401349571 steps=  689 RMS= 0.79909E-03 Markov E=    -408.4886930     t=   685042.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     170001 E=     -404.8723725716 steps=  358 RMS= 0.88265E-03 Markov E=    -408.4886930     t=   685043.7
Qu     170002 E=     -389.2118292574 steps=  824 RMS= 0.96426E-03 Markov E=    -408.4886930     t=   685047.1
Qu     170003 E=     -404.8724005875 steps=  440 RMS= 0.97516E-03 Markov E=    -408.4886930     t=   685048.5
Qu     170004 E=     -404.8724083329 steps=  401 RMS= 0.94747E-03 Markov E=    -408.4886930     t=   685049.7
Qu     170005 E=     -408.4886771795 steps=  313 RMS= 0.95077E-03 Markov E=    -408.4886930     t=   685050.5
Qu     170006 E=     -404.8723870287 steps=  385 RMS= 0.73926E-03 Markov E=    -408.4886772     t=   685051.7
Qu     170007 E=     -389.5943847929 steps=  602 RMS= 0.94289E-03 Markov E=    -408.4886772     t=   685053.9
Qu     170008 E=     -390.6274852302 steps= 1153 RMS= 0.47486E-03 Markov E=    -408.4886772     t=   685059.2
Qu     170009 E=     -399.0876831810 steps=  529 RMS= 0.91806E-03 Markov E=    -408.4886772     t=   685061.1
Qu     170010 E=     -393.7472785057 steps=  673 RMS= 0.88079E-03 Markov E=    -408.4886772     t=   685063.7
Qu     170011 E=     -404.8724008067 steps=  404 RMS= 0.94033E-03 Markov E=    -408.4886772     t=   685064.9
Qu     170012 E=     -386.3697770482 steps=  850 RMS= 0.91299E-03 Markov E=    -408.4886772     t=   685068.6
Qu     170013 E=     -394.7326110594 steps=  522 RMS= 0.95080E-03 Markov E=    -408.4886772     t=   685070.4
Qu     170014 E=     -408.4886989086 steps=  387 RMS= 0.85842E-03 Markov E=    -408.4886772     t=   685071.5
WARNING - Quench  170015  did not converge
Qu     170015 E=  2740826.2531041470 steps=10000 RMS=  3.1907     Markov E=    -408.4886989     t=   685126.4
Qu     170016 E=     -408.4887166062 steps=  464 RMS= 0.67215E-03 Markov E=    -408.4886989     t=   685128.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170017  did not converge
Qu     170017 E=   919931.2671500338 steps= 9582 RMS= 0.14894E-01 Markov E=    -408.4887166     t=   685181.2
Qu     170018 E=     -397.0873392421 steps=  739 RMS= 0.94068E-03 Markov E=    -408.4887166     t=   685184.2
Qu     170019 E=     2097.3763736615 steps=  803 RMS= 0.88272E-03 Markov E=    -408.4887166     t=   685187.5
Qu     170020 E=     -401.5828897800 steps=  491 RMS= 0.99167E-03 Markov E=    -408.4887166     t=   685189.1
Qu     170021 E=     -400.1775766433 steps=  567 RMS= 0.97348E-03 Markov E=    -408.4887166     t=   685191.2
Qu     170022 E=     -408.4887194288 steps=  498 RMS= 0.91759E-03 Markov E=    -408.4887166     t=   685192.9
Qu     170023 E=     -400.1733828596 steps=  562 RMS= 0.90139E-03 Markov E=    -408.4887194     t=   685195.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170024  did not converge
Qu     170024 E=     -405.0612991835 steps=  988 RMS= 0.88860E-02 Markov E=    -408.4887194     t=   685199.3
Qu     170025 E=     -404.5688461055 steps=  613 RMS= 0.91696E-03 Markov E=    -408.4887194     t=   685201.7
Qu     170026 E=     -408.4886756451 steps=  413 RMS= 0.86612E-03 Markov E=    -408.4887194     t=   685202.9
Qu     170027 E=     -402.2335768356 steps=  470 RMS= 0.86925E-03 Markov E=    -408.4886756     t=   685204.5
Qu     170028 E=     -404.8723617295 steps=  327 RMS= 0.98782E-03 Markov E=    -408.4886756     t=   685205.4
Qu     170029 E=     -408.4886842090 steps=  296 RMS= 0.97590E-03 Markov E=    -408.4886756     t=   685206.2
Qu     170030 E=     -408.7740539663 steps=  436 RMS= 0.98709E-03 Markov E=    -408.4886842     t=   685207.6
Qu     170031 E=     -408.7739993311 steps=  333 RMS= 0.87967E-03 Markov E=    -408.7740540     t=   685208.5
Qu     170032 E=     -395.4108067763 steps=  542 RMS= 0.86660E-03 Markov E=    -408.7739993     t=   685210.5
Qu     170033 E=     -405.0509023630 steps=  529 RMS= 0.93948E-03 Markov E=    -408.7739993     t=   685212.3
Qu     170034 E=     -405.0507546711 steps=  918 RMS= 0.89186E-03 Markov E=    -408.7739993     t=   685216.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170035  did not converge
Qu     170035 E=  1068803.7192907300 steps= 8431 RMS= 0.38346E-01 Markov E=    -408.7739993     t=   685262.9
Qu     170036 E=     -377.4660337996 steps=  894 RMS= 0.59994E-03 Markov E=    -408.7739993     t=   685266.5
Qu     170037 E=     -383.9296287755 steps=  466 RMS= 0.98002E-03 Markov E=    -408.7739993     t=   685268.0
Qu     170038 E=     -389.3801378814 steps=  625 RMS= 0.76531E-03 Markov E=    -408.7739993     t=   685270.3
Qu     170039 E=     -405.0508974083 steps=  630 RMS= 0.89873E-03 Markov E=    -408.7739993     t=   685272.7
Qu     170040 E=     -386.8632707696 steps=  809 RMS= 0.95918E-03 Markov E=    -408.7739993     t=   685276.0
Qu     170041 E=     -408.7740557913 steps=  640 RMS= 0.85007E-03 Markov E=    -408.7739993     t=   685278.5
Qu     170042 E=     -388.9269126982 steps=  765 RMS= 0.76837E-03 Markov E=    -408.7740558     t=   685281.6
Qu     170043 E=     -408.7739686748 steps=  320 RMS= 0.95605E-03 Markov E=    -408.7740558     t=   685282.5
Qu     170044 E=     -393.3065757253 steps=  526 RMS= 0.69529E-03 Markov E=    -408.7739687     t=   685284.3
Qu     170045 E=     -408.7740662452 steps=  546 RMS= 0.80757E-03 Markov E=    -408.7739687     t=   685286.3
Qu     170046 E=     -404.6616684906 steps=  443 RMS= 0.91214E-03 Markov E=    -408.7740662     t=   685287.7
Qu     170047 E=     -393.4008638862 steps=  756 RMS= 0.99649E-03 Markov E=    -408.7740662     t=   685290.8
Qu     170048 E=     -404.6616619933 steps=  683 RMS= 0.94784E-03 Markov E=    -408.7740662     t=   685293.5
Qu     170049 E=     -393.4057497448 steps=  431 RMS= 0.78322E-03 Markov E=    -408.7740662     t=   685294.8
Qu     170050 E=     -364.5570611418 steps=  800 RMS= 0.87972E-03 Markov E=    -408.7740662     t=   685298.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     170051 E=     -405.0509037917 steps=  483 RMS= 0.98481E-03 Markov E=    -408.7740662     t=   685299.7
Qu     170052 E=     -397.7174336943 steps=  874 RMS= 0.97837E-03 Markov E=    -408.7740662     t=   685303.4
Qu     170053 E=     -408.7744465348 steps=  794 RMS= 0.54086E-03 Markov E=    -408.7740662     t=   685306.7
Qu     170054 E=     -395.2156851080 steps=  551 RMS= 0.96355E-03 Markov E=    -408.7744465     t=   685308.7
Qu     170055 E=     -389.0608862508 steps=  721 RMS= 0.87428E-03 Markov E=    -408.7744465     t=   685311.6
Qu     170056 E=     -408.7740608600 steps=  633 RMS= 0.87907E-03 Markov E=    -408.7744465     t=   685314.0
Qu     170057 E=     -401.0381858703 steps=  795 RMS= 0.94424E-03 Markov E=    -408.7740609     t=   685317.4
Qu     170058 E=     -392.4146205254 steps=  542 RMS= 0.95297E-03 Markov E=    -408.7740609     t=   685319.3
Qu     170059 E=     -405.0509175821 steps=  788 RMS= 0.89728E-03 Markov E=    -408.7740609     t=   685322.6
Qu     170060 E=     -401.7665946839 steps=  398 RMS= 0.85368E-03 Markov E=    -408.7740609     t=   685323.8
Qu     170061 E=     -403.9289696355 steps=  794 RMS= 0.87070E-03 Markov E=    -408.7740609     t=   685327.1
Qu     170062 E=     -394.9308676858 steps=  437 RMS= 0.95778E-03 Markov E=    -408.7740609     t=   685328.5
Qu     170063 E=     -408.7740361465 steps=  471 RMS= 0.95408E-03 Markov E=    -408.7740609     t=   685330.1
Qu     170064 E=     -408.7740370754 steps=  390 RMS= 0.98475E-03 Markov E=    -408.7740361     t=   685331.3
Qu     170065 E=     -408.7739701060 steps=  360 RMS= 0.96154E-03 Markov E=    -408.7740371     t=   685332.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170066  did not converge
Qu     170066 E=   557865.0922594421 steps= 4128 RMS= 0.78440E-02 Markov E=    -408.7739701     t=   685354.8
Qu     170067 E=     -389.0996940259 steps=  733 RMS= 0.74001E-03 Markov E=    -408.7739701     t=   685357.7
WARNING - Quench  170068  did not converge
Qu     170068 E=  1454351.4882400120 steps=10000 RMS= 0.53351     Markov E=    -408.7739701     t=   685406.6
Qu     170069 E=     -399.8395712644 steps=  696 RMS= 0.61876E-03 Markov E=    -408.7739701     t=   685409.0
Qu     170070 E=     -408.7740458699 steps=  362 RMS= 0.88463E-03 Markov E=    -408.7739701     t=   685410.0
Qu     170071 E=     -392.7608540473 steps=  642 RMS= 0.55311E-03 Markov E=    -408.7740459     t=   685412.1
Qu     170072 E=     -407.3053602185 steps=  403 RMS= 0.96766E-03 Markov E=    -408.7740459     t=   685413.3
Qu     170073 E=     -407.3053445480 steps=  311 RMS= 0.98716E-03 Markov E=    -407.3053602     t=   685414.0
Qu     170074 E=     -389.6574755857 steps=  781 RMS= 0.58143E-03 Markov E=    -407.3053445     t=   685416.8
Qu     170075 E=     -405.0509102351 steps=  729 RMS= 0.88405E-03 Markov E=    -407.3053445     t=   685419.3
Qu     170076 E=     -404.0366338657 steps=  726 RMS= 0.81910E-03 Markov E=    -405.0509102     t=   685421.8
Qu     170077 E=     -403.9469806177 steps=  350 RMS= 0.97248E-03 Markov E=    -404.0366339     t=   685422.8
Qu     170078 E=     -391.2131398158 steps=  675 RMS= 0.98727E-03 Markov E=    -403.9469806     t=   685425.0
Qu     170079 E=     -395.0486571835 steps=  681 RMS= 0.94323E-03 Markov E=    -403.9469806     t=   685427.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170080  did not converge
Qu     170080 E=   612787.4766644305 steps= 7267 RMS= 0.73532E-02 Markov E=    -403.9469806     t=   685460.2
Qu     170081 E=     -396.0213993427 steps=  876 RMS= 0.83255E-03 Markov E=    -403.9469806     t=   685463.3
Qu     170082 E=     -394.0009596774 steps=  409 RMS= 0.93886E-03 Markov E=    -403.9469806     t=   685464.5
Qu     170083 E=     -403.9470001745 steps=  767 RMS= 0.85385E-03 Markov E=    -403.9469806     t=   685467.2
Qu     170084 E=     -403.9469430616 steps=  355 RMS= 0.94116E-03 Markov E=    -403.9470002     t=   685468.2
Qu     170085 E=     -403.9470504195 steps=  512 RMS= 0.80033E-03 Markov E=    -403.9469431     t=   685469.7
Qu     170086 E=     -403.9469945226 steps=  447 RMS= 0.94382E-03 Markov E=    -403.9470504     t=   685471.0
Qu     170087 E=     -407.5415730042 steps=  396 RMS= 0.77884E-03 Markov E=    -403.9469945     t=   685472.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170088  did not converge
Qu     170088 E=   557868.2379207902 steps= 4009 RMS= 0.25820E-01 Markov E=    -407.5415730     t=   685490.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170089  did not converge
Qu     170089 E=   407364.0822262560 steps= 8498 RMS= 0.28074E-02 Markov E=    -407.5415730     t=   685529.0
Qu     170090 E=     -403.6896848565 steps=  645 RMS= 0.79148E-03 Markov E=    -407.5415730     t=   685531.2
Qu     170091 E=     -396.9378846888 steps=  680 RMS= 0.86440E-03 Markov E=    -407.5415730     t=   685533.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170092  did not converge
Qu     170092 E=   418582.8481414070 steps= 6098 RMS= 0.44925E-01 Markov E=    -407.5415730     t=   685561.9
Qu     170093 E=     -396.4595105028 steps=  773 RMS= 0.86082E-03 Markov E=    -407.5415730     t=   685564.7
Qu     170094 E=     -404.6298419317 steps=  344 RMS= 0.97821E-03 Markov E=    -407.5415730     t=   685565.6
Qu     170095 E=     -402.8737409983 steps=  381 RMS= 0.96338E-03 Markov E=    -407.5415730     t=   685566.6
Qu     170096 E=     -389.7538542677 steps=  763 RMS= 0.71235E-03 Markov E=    -407.5415730     t=   685569.3
Qu     170097 E=     -384.7172262478 steps=  729 RMS= 0.97667E-03 Markov E=    -407.5415730     t=   685571.9
Qu     170098 E=     -407.5415919967 steps=  348 RMS= 0.68987E-03 Markov E=    -407.5415730     t=   685572.8
Qu     170099 E=     -399.3928226376 steps=  742 RMS= 0.96828E-03 Markov E=    -407.5415920     t=   685575.3
Qu     170100 E=     -403.6896629521 steps=  348 RMS= 0.91930E-03 Markov E=    -407.5415920     t=   685576.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     170101 E=     -397.2144793779 steps=  499 RMS= 0.92213E-03 Markov E=    -407.5415920     t=   685577.8
Qu     170102 E=     -407.5415804138 steps=  372 RMS= 0.97842E-03 Markov E=    -407.5415920     t=   685578.8
Qu     170103 E=     -399.3928060651 steps=  475 RMS= 0.93663E-03 Markov E=    -407.5415804     t=   685580.2
Qu     170104 E=     -390.3723147414 steps=  791 RMS= 0.83674E-03 Markov E=    -407.5415804     t=   685583.0
Qu     170105 E=     -403.6896606972 steps=  603 RMS= 0.97784E-03 Markov E=    -407.5415804     t=   685585.0
Qu     170106 E=     -376.9072444479 steps=  846 RMS= 0.76199E-03 Markov E=    -407.5415804     t=   685587.8
Qu     170107 E=     3312.1323692274 steps=  888 RMS= 0.96638E-03 Markov E=    -407.5415804     t=   685591.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170108  did not converge
Qu     170108 E=   557891.3229326037 steps= 7647 RMS= 0.20427E-01 Markov E=    -407.5415804     t=   685625.1
Qu     170109 E=     -367.8909616622 steps=  758 RMS= 0.98817E-03 Markov E=    -407.5415804     t=   685627.7
Qu     170110 E=     -395.7896437435 steps=  444 RMS= 0.81605E-03 Markov E=    -407.5415804     t=   685629.0
Qu     170111 E=     -403.6896837548 steps=  377 RMS= 0.99576E-03 Markov E=    -407.5415804     t=   685630.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170112  did not converge
Qu     170112 E=   146679.8962121534 steps= 5087 RMS= 0.16305E-02 Markov E=    -407.5415804     t=   685651.9
Qu     170113 E=     -403.7139196359 steps=  881 RMS= 0.80889E-03 Markov E=    -407.5415804     t=   685655.1
Qu     170114 E=     -395.7898047242 steps=  555 RMS= 0.73260E-03 Markov E=    -407.5415804     t=   685656.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170115  did not converge
Qu     170115 E=     -394.6023840754 steps=  985 RMS= 0.87149E-01 Markov E=    -407.5415804     t=   685660.5
Qu     170116 E=     -394.8266461639 steps=  680 RMS= 0.80702E-03 Markov E=    -407.5415804     t=   685662.9
Qu     170117 E=     -409.2426277640 steps=  352 RMS= 0.96602E-03 Markov E=    -407.5415804     t=   685663.8
Qu     170118 E=     -405.4773029927 steps=  409 RMS= 0.99783E-03 Markov E=    -409.2426278     t=   685664.9
Qu     170119 E=     -409.2426147651 steps=  279 RMS= 0.90726E-03 Markov E=    -409.2426278     t=   685665.6
Qu     170120 E=     -393.1676047357 steps=  551 RMS= 0.90451E-03 Markov E=    -409.2426148     t=   685667.6
Qu     170121 E=     -382.9503303927 steps=  859 RMS= 0.92933E-03 Markov E=    -409.2426148     t=   685671.2
Qu     170122 E=     -397.5008134552 steps=  853 RMS= 0.83870E-03 Markov E=    -409.2426148     t=   685674.8
Qu     170123 E=     -405.4771466663 steps=  501 RMS= 0.92911E-03 Markov E=    -409.2426148     t=   685676.5
Qu     170124 E=     -395.3842792796 steps=  608 RMS= 0.89902E-03 Markov E=    -409.2426148     t=   685678.8
Qu     170125 E=     -405.4773093978 steps=  405 RMS= 0.97219E-03 Markov E=    -409.2426148     t=   685680.0
Qu     170126 E=     -403.7307108238 steps=  414 RMS= 0.90909E-03 Markov E=    -409.2426148     t=   685681.3
Qu     170127 E=     -395.9033977057 steps=  765 RMS= 0.99141E-03 Markov E=    -409.2426148     t=   685684.4
Qu     170128 E=     -397.5007978921 steps=  753 RMS= 0.76169E-03 Markov E=    -409.2426148     t=   685687.5
Qu     170129 E=     -391.4101839729 steps=  678 RMS= 0.80957E-03 Markov E=    -409.2426148     t=   685690.2
Qu     170130 E=     -404.3499221358 steps=  887 RMS= 0.90100E-03 Markov E=    -409.2426148     t=   685694.0
Qu     170131 E=     -394.8793619668 steps=  584 RMS= 0.78749E-03 Markov E=    -409.2426148     t=   685696.2
Qu     170132 E=     -405.4977646203 steps=  518 RMS= 0.92933E-03 Markov E=    -409.2426148     t=   685698.0
Qu     170133 E=     -398.8720019910 steps=  523 RMS= 0.79669E-03 Markov E=    -409.2426148     t=   685699.9
Qu     170134 E=     -405.4773282104 steps=  466 RMS= 0.99402E-03 Markov E=    -409.2426148     t=   685701.4
Qu     170135 E=     -409.2426422521 steps=  367 RMS= 0.98903E-03 Markov E=    -409.2426148     t=   685702.5
Qu     170136 E=     -405.4773332986 steps=  405 RMS= 0.78963E-03 Markov E=    -409.2426423     t=   685703.7
Qu     170137 E=     -409.2426503056 steps=  380 RMS= 0.91761E-03 Markov E=    -409.2426423     t=   685704.8
Qu     170138 E=     -393.0693936832 steps=  715 RMS= 0.93816E-03 Markov E=    -409.2426503     t=   685707.7
Qu     170139 E=     -388.2241480862 steps=  971 RMS= 0.55618E-03 Markov E=    -409.2426503     t=   685711.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170140  did not converge
Qu     170140 E=     -393.7474319035 steps=  984 RMS= 0.95992E-02 Markov E=    -409.2426503     t=   685716.3
Qu     170141 E=     -388.3436441183 steps=  687 RMS= 0.81512E-03 Markov E=    -409.2426503     t=   685719.0
Qu     170142 E=     -405.4773349955 steps=  487 RMS= 0.98513E-03 Markov E=    -409.2426503     t=   685720.7
Qu     170143 E=     3285.1629182504 steps=  914 RMS= 0.85531E-03 Markov E=    -409.2426503     t=   685724.5
Qu     170144 E=     -394.3082863460 steps=  586 RMS= 0.79636E-03 Markov E=    -409.2426503     t=   685726.7
Qu     170145 E=     -392.8678862417 steps=  767 RMS= 0.92442E-03 Markov E=    -409.2426503     t=   685729.9
Qu     170146 E=     -405.4773393505 steps=  450 RMS= 0.91232E-03 Markov E=    -409.2426503     t=   685731.4
Qu     170147 E=     -400.7909239373 steps=  484 RMS= 0.87406E-03 Markov E=    -409.2426503     t=   685733.0
Qu     170148 E=     -405.4773227075 steps=  401 RMS= 0.94908E-03 Markov E=    -409.2426503     t=   685734.2
Qu     170149 E=     -405.4472568307 steps=  764 RMS= 0.77155E-03 Markov E=    -409.2426503     t=   685737.3
Qu     170150 E=     -392.4334740431 steps=  649 RMS= 0.87752E-03 Markov E=    -409.2426503     t=   685739.9
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     170151 E=     -394.5250852740 steps=  698 RMS= 0.90549E-03 Markov E=    -409.2426503     t=   685742.7
Qu     170152 E=     -405.4773281265 steps=  498 RMS= 0.99092E-03 Markov E=    -409.2426503     t=   685744.4
Qu     170153 E=     -405.4980613032 steps=  617 RMS= 0.94017E-03 Markov E=    -409.2426503     t=   685746.7
Qu     170154 E=     -400.7482147698 steps=  456 RMS= 0.94000E-03 Markov E=    -405.4980613     t=   685748.2
Qu     170155 E=     -375.4765403496 steps=  524 RMS= 0.84801E-03 Markov E=    -405.4980613     t=   685750.0
Qu     170156 E=     -405.4828561482 steps=  570 RMS= 0.97377E-03 Markov E=    -405.4980613     t=   685752.1
Qu     170157 E=     -405.4773428610 steps=  587 RMS= 0.80411E-03 Markov E=    -405.4828561     t=   685754.3
Qu     170158 E=     -405.4773342743 steps=  482 RMS= 0.68579E-03 Markov E=    -405.4773429     t=   685755.9
Qu     170159 E=     -405.4773039047 steps=  355 RMS= 0.86328E-03 Markov E=    -405.4773343     t=   685756.9
WARNING - Quench  170160  did not converge
Qu     170160 E=  1820096.2591160450 steps=10000 RMS=  3.8871     Markov E=    -405.4773039     t=   685811.7
Qu     170161 E=     -392.5231818934 steps=  648 RMS= 0.81208E-03 Markov E=    -405.4773039     t=   685814.2
Qu     170162 E=     -405.4773213154 steps=  516 RMS= 0.94331E-03 Markov E=    -405.4773039     t=   685816.0
Qu     170163 E=     -405.4773010357 steps=  415 RMS= 0.89764E-03 Markov E=    -405.4773213     t=   685817.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170164  did not converge
Qu     170164 E=   417154.8883132661 steps= 6037 RMS= 0.25440E-02 Markov E=    -405.4773010     t=   685850.2
Qu     170165 E=     -405.4866407478 steps=  686 RMS= 0.97226E-03 Markov E=    -405.4773010     t=   685852.9
Qu     170166 E=     -409.2426325466 steps=  403 RMS= 0.98156E-03 Markov E=    -405.4866407     t=   685854.1
Qu     170167 E=     -398.7641135406 steps=  414 RMS= 0.89724E-03 Markov E=    -409.2426325     t=   685855.4
Qu     170168 E=     -377.4950206590 steps=  586 RMS= 0.99289E-03 Markov E=    -409.2426325     t=   685857.5
Qu     170169 E=     -397.1292727695 steps=  394 RMS= 0.98696E-03 Markov E=    -409.2426325     t=   685858.7
Qu     170170 E=     -409.2426430617 steps=  328 RMS= 0.89001E-03 Markov E=    -409.2426325     t=   685859.6
Qu     170171 E=     -390.9165531029 steps=  647 RMS= 0.99143E-03 Markov E=    -409.2426431     t=   685862.1
Qu     170172 E=     -409.2426323935 steps=  322 RMS= 0.85517E-03 Markov E=    -409.2426431     t=   685863.0
Qu     170173 E=     -409.2426448877 steps=  399 RMS= 0.87731E-03 Markov E=    -409.2426324     t=   685864.2
Qu     170174 E=     -403.7306999118 steps=  495 RMS= 0.98708E-03 Markov E=    -409.2426449     t=   685865.9
Qu     170175 E=     -394.0786933488 steps=  630 RMS= 0.80715E-03 Markov E=    -409.2426449     t=   685868.3
Qu     170176 E=     -405.4773296350 steps=  422 RMS= 0.86317E-03 Markov E=    -409.2426449     t=   685869.7
Qu     170177 E=     -405.4772936236 steps=  341 RMS= 0.94905E-03 Markov E=    -405.4773296     t=   685870.6
Qu     170178 E=     3280.2425045319 steps=  775 RMS= 0.85276E-03 Markov E=    -405.4772936     t=   685873.8
Qu     170179 E=     -400.7482260420 steps=  434 RMS= 0.99223E-03 Markov E=    -405.4772936     t=   685875.2
Qu     170180 E=     -405.4773153397 steps=  440 RMS= 0.75061E-03 Markov E=    -405.4772936     t=   685876.6
Qu     170181 E=     -401.6596550364 steps=  388 RMS= 0.87744E-03 Markov E=    -405.4773153     t=   685877.8
Qu     170182 E=     -409.2426112846 steps=  690 RMS= 0.87645E-03 Markov E=    -405.4773153     t=   685880.5
Qu     170183 E=     -405.4773368674 steps=  363 RMS= 0.78678E-03 Markov E=    -409.2426113     t=   685881.6
Qu     170184 E=     -397.1292592133 steps=  479 RMS= 0.93689E-03 Markov E=    -409.2426113     t=   685883.2
Qu     170185 E=     -405.4773412135 steps=  407 RMS= 0.97418E-03 Markov E=    -409.2426113     t=   685884.4
Qu     170186 E=     -405.4939748721 steps=  467 RMS= 0.99691E-03 Markov E=    -409.2426113     t=   685886.0
Qu     170187 E=     -388.3436624082 steps=  509 RMS= 0.96341E-03 Markov E=    -409.2426113     t=   685887.7
Qu     170188 E=     -395.8135121354 steps=  708 RMS= 0.99689E-03 Markov E=    -409.2426113     t=   685890.5
WARNING - Quench  170189  did not converge
Qu     170189 E=   912840.9359167003 steps=10000 RMS= 0.32335     Markov E=    -409.2426113     t=   685944.1
Qu     170190 E=     -398.6068332308 steps=  472 RMS= 0.95895E-03 Markov E=    -409.2426113     t=   685945.6
Qu     170191 E=     -409.8397943246 steps=  295 RMS= 0.98347E-03 Markov E=    -409.2426113     t=   685946.4
Qu     170192 E=     -401.2640636112 steps=  708 RMS= 0.98562E-03 Markov E=    -409.8397943     t=   685949.2
Qu     170193 E=     -397.0667491346 steps=  490 RMS= 0.91384E-03 Markov E=    -409.8397943     t=   685950.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170194  did not converge
Qu     170194 E=   407360.6502793544 steps= 7527 RMS= 0.37634E-02 Markov E=    -409.8397943     t=   685991.9
Qu     170195 E=     -405.2707822006 steps=  428 RMS= 0.77150E-03 Markov E=    -409.8397943     t=   685993.2
Qu     170196 E=     3278.2443571406 steps=  791 RMS= 0.95082E-03 Markov E=    -409.8397943     t=   685996.4
Qu     170197 E=     -409.8397943745 steps=  309 RMS= 0.82628E-03 Markov E=    -409.8397943     t=   685997.2
Qu     170198 E=     -405.2708361185 steps=  468 RMS= 0.95178E-03 Markov E=    -409.8397944     t=   685998.7
Qu     170199 E=     -405.2707629772 steps=  373 RMS= 0.89468E-03 Markov E=    -409.8397944     t=   685999.8
Qu     170200 E=     -393.7874140685 steps=  637 RMS= 0.93793E-03 Markov E=    -409.8397944     t=   686002.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     170201 E=     3312.7056918418 steps=  946 RMS= 0.77850E-03 Markov E=    -409.8397944     t=   686006.4
Qu     170202 E=     -405.2707757467 steps=  413 RMS= 0.95408E-03 Markov E=    -409.8397944     t=   686007.7
Qu     170203 E=     -392.9441199789 steps=  487 RMS= 0.91471E-03 Markov E=    -409.8397944     t=   686009.3
Qu     170204 E=     -409.8397816574 steps=  343 RMS= 0.99229E-03 Markov E=    -409.8397944     t=   686010.2
Qu     170205 E=     -397.0954812043 steps=  748 RMS= 0.87403E-03 Markov E=    -409.8397817     t=   686013.2
Qu     170206 E=     -391.7622154110 steps=  715 RMS= 0.82359E-03 Markov E=    -409.8397817     t=   686016.0
Qu     170207 E=     -397.3872138345 steps=  592 RMS= 0.89699E-03 Markov E=    -409.8397817     t=   686018.2
Qu     170208 E=     -409.8398027946 steps=  397 RMS= 0.84695E-03 Markov E=    -409.8397817     t=   686019.4
Qu     170209 E=     -405.2707741037 steps=  465 RMS= 0.84344E-03 Markov E=    -409.8398028     t=   686020.9
Qu     170210 E=     -405.2740531517 steps=  559 RMS= 0.64589E-03 Markov E=    -405.2707741     t=   686022.9
Qu     170211 E=     -404.2920411257 steps=  522 RMS= 0.87756E-03 Markov E=    -405.2740532     t=   686024.7
Qu     170212 E=     -409.8199112152 steps=  487 RMS= 0.99523E-03 Markov E=    -404.2920411     t=   686026.3
Qu     170213 E=     -409.8199123845 steps=  660 RMS= 0.70529E-03 Markov E=    -409.8199112     t=   686028.9
Qu     170214 E=     -387.0531086287 steps=  759 RMS= 0.98827E-03 Markov E=    -409.8199124     t=   686031.9
Qu     170215 E=     -399.0971577573 steps=  480 RMS= 0.91648E-03 Markov E=    -409.8199124     t=   686033.5
Qu     170216 E=     -394.6486936497 steps=  475 RMS= 0.85646E-03 Markov E=    -409.8199124     t=   686035.1
Qu     170217 E=     -394.2846313232 steps=  459 RMS= 0.85991E-03 Markov E=    -409.8199124     t=   686036.6
Qu     170218 E=     -401.0382322769 steps=  644 RMS= 0.98934E-03 Markov E=    -409.8199124     t=   686039.1
Qu     170219 E=     -396.5461463574 steps=  431 RMS= 0.92262E-03 Markov E=    -409.8199124     t=   686040.5
Qu     170220 E=     -399.0971761436 steps=  648 RMS= 0.81957E-03 Markov E=    -409.8199124     t=   686043.0
Qu     170221 E=     -393.2370636263 steps=  438 RMS= 0.80347E-03 Markov E=    -409.8199124     t=   686044.4
Qu     170222 E=     -409.8198843369 steps=  346 RMS= 0.83585E-03 Markov E=    -409.8199124     t=   686045.3
Qu     170223 E=     -405.5117964665 steps=  482 RMS= 0.82901E-03 Markov E=    -409.8198843     t=   686046.9
Qu     170224 E=     -405.2355757036 steps=  934 RMS= 0.97559E-03 Markov E=    -409.8198843     t=   686050.9
Qu     170225 E=     -405.5117925037 steps=  454 RMS= 0.71488E-03 Markov E=    -409.8198843     t=   686052.4
Qu     170226 E=     -409.8199141724 steps=  417 RMS= 0.89910E-03 Markov E=    -409.8198843     t=   686053.6
Qu     170227 E=     -383.9349623379 steps=  643 RMS= 0.86854E-03 Markov E=    -409.8199142     t=   686056.1
Qu     170228 E=     -390.2019882561 steps=  702 RMS= 0.96763E-03 Markov E=    -409.8199142     t=   686058.8
Qu     170229 E=     -409.8199249198 steps=  429 RMS= 0.95558E-03 Markov E=    -409.8199142     t=   686060.2
Qu     170230 E=     -405.5178620067 steps=  795 RMS= 0.87975E-03 Markov E=    -409.8199249     t=   686063.4
Qu     170231 E=     -409.8198964866 steps=  337 RMS= 0.81161E-03 Markov E=    -409.8199249     t=   686064.4
Qu     170232 E=     -409.8198906582 steps=  445 RMS= 0.85362E-03 Markov E=    -409.8198965     t=   686065.8
Qu     170233 E=     -394.9260353442 steps=  576 RMS= 0.90391E-03 Markov E=    -409.8198907     t=   686067.9
Qu     170234 E=     -390.8976304323 steps=  861 RMS= 0.80490E-03 Markov E=    -409.8198907     t=   686071.5
Qu     170235 E=     -405.5444126019 steps=  654 RMS= 0.87880E-03 Markov E=    -409.8198907     t=   686074.0
Qu     170236 E=     -405.5118000123 steps=  475 RMS= 0.85197E-03 Markov E=    -409.8198907     t=   686075.5
Qu     170237 E=     -397.1375007546 steps=  447 RMS= 0.68125E-03 Markov E=    -409.8198907     t=   686077.0
Qu     170238 E=     -388.0737551358 steps=  569 RMS= 0.71163E-03 Markov E=    -409.8198907     t=   686079.0
Qu     170239 E=     -398.5170646459 steps=  503 RMS= 0.87943E-03 Markov E=    -409.8198907     t=   686080.8
Qu     170240 E=     -392.9284366944 steps=  736 RMS= 0.93158E-03 Markov E=    -409.8198907     t=   686083.7
Qu     170241 E=     -402.9449251670 steps=  412 RMS= 0.97219E-03 Markov E=    -409.8198907     t=   686085.0
Qu     170242 E=     -405.5118022470 steps=  431 RMS= 0.75017E-03 Markov E=    -409.8198907     t=   686086.3
Qu     170243 E=     -409.8199240233 steps=  397 RMS= 0.70932E-03 Markov E=    -409.8198907     t=   686087.5
Qu     170244 E=     -404.2877282805 steps=  486 RMS= 0.95198E-03 Markov E=    -409.8199240     t=   686089.2
Qu     170245 E=     -398.5407275216 steps=  476 RMS= 0.94095E-03 Markov E=    -409.8199240     t=   686090.8
Qu     170246 E=     -409.8397822573 steps=  356 RMS= 0.90899E-03 Markov E=    -409.8199240     t=   686091.8
Qu     170247 E=     -395.3691202084 steps=  533 RMS= 0.91080E-03 Markov E=    -409.8397823     t=   686093.7
Qu     170248 E=     -409.8397841454 steps=  362 RMS= 0.79919E-03 Markov E=    -409.8397823     t=   686094.7
Qu     170249 E=     -405.3092142596 steps=  847 RMS= 0.98188E-03 Markov E=    -409.8397841     t=   686098.3
Qu     170250 E=     -397.6416089604 steps=  812 RMS= 0.94200E-03 Markov E=    -409.8397841     t=   686101.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     170251 E=     -405.2707883116 steps=  502 RMS= 0.72702E-03 Markov E=    -409.8397841     t=   686103.4
Qu     170252 E=     -405.3067469232 steps=  508 RMS= 0.75253E-03 Markov E=    -409.8397841     t=   686105.2
Qu     170253 E=     -398.8108275682 steps=  573 RMS= 0.82700E-03 Markov E=    -409.8397841     t=   686107.3
Qu     170254 E=     -386.8488763050 steps=  658 RMS= 0.97791E-03 Markov E=    -409.8397841     t=   686109.8
Qu     170255 E=     -405.2707764762 steps=  421 RMS= 0.92808E-03 Markov E=    -409.8397841     t=   686111.1
Qu     170256 E=     -409.8397789869 steps=  311 RMS= 0.89644E-03 Markov E=    -409.8397841     t=   686112.0
Qu     170257 E=     -409.8398050945 steps=  437 RMS= 0.85583E-03 Markov E=    -409.8397790     t=   686113.3
Qu     170258 E=     -388.1286014184 steps=  657 RMS= 0.82486E-03 Markov E=    -409.8398051     t=   686115.9
Qu     170259 E=     -409.8397909418 steps=  278 RMS= 0.97555E-03 Markov E=    -409.8398051     t=   686116.6
Qu     170260 E=     -405.3003565537 steps=  407 RMS= 0.66761E-03 Markov E=    -409.8397909     t=   686117.8
Qu     170261 E=     -394.1304683076 steps=  663 RMS= 0.98587E-03 Markov E=    -409.8397909     t=   686120.4
Qu     170262 E=     -403.4157713368 steps=  367 RMS= 0.98998E-03 Markov E=    -409.8397909     t=   686121.5
Qu     170263 E=     2090.9375907934 steps=  712 RMS= 0.83512E-03 Markov E=    -409.8397909     t=   686124.3
Qu     170264 E=     -405.2707828912 steps=  640 RMS= 0.83121E-03 Markov E=    -409.8397909     t=   686126.8
Qu     170265 E=     -405.2814733857 steps=  572 RMS= 0.81392E-03 Markov E=    -409.8397909     t=   686128.9
Qu     170266 E=     -405.2707815360 steps=  433 RMS= 0.92872E-03 Markov E=    -409.8397909     t=   686130.2
Qu     170267 E=     -386.9560736521 steps=  511 RMS= 0.77215E-03 Markov E=    -409.8397909     t=   686132.0
Qu     170268 E=     -393.4725820375 steps=  665 RMS= 0.87991E-03 Markov E=    -409.8397909     t=   686134.5
Qu     170269 E=     -407.0179928103 steps=  446 RMS= 0.98400E-03 Markov E=    -409.8397909     t=   686135.9
Qu     170270 E=     -390.3920226021 steps=  695 RMS= 0.85231E-03 Markov E=    -407.0179928     t=   686138.6
Qu     170271 E=     -390.9733779013 steps=  822 RMS= 0.89414E-03 Markov E=    -407.0179928     t=   686142.0
Qu     170272 E=     -393.4003700911 steps=  473 RMS= 0.93213E-03 Markov E=    -407.0179928     t=   686143.5
Qu     170273 E=     -407.0180085131 steps=  352 RMS= 0.83003E-03 Markov E=    -407.0179928     t=   686144.5
Qu     170274 E=     -407.0179939839 steps=  463 RMS= 0.96860E-03 Markov E=    -407.0180085     t=   686146.0
Qu     170275 E=     -394.3432255094 steps=  701 RMS= 0.72565E-03 Markov E=    -407.0179940     t=   686148.7
Qu     170276 E=     -397.3872187495 steps=  446 RMS= 0.85658E-03 Markov E=    -407.0179940     t=   686150.1
Qu     170277 E=     -399.7921022667 steps=  684 RMS= 0.91979E-03 Markov E=    -407.0179940     t=   686152.7
Qu     170278 E=     -398.9475578725 steps=  396 RMS= 0.98960E-03 Markov E=    -407.0179940     t=   686153.9
Qu     170279 E=     -407.0179926906 steps=  298 RMS= 0.91436E-03 Markov E=    -407.0179940     t=   686154.7
Qu     170280 E=     -407.0180052941 steps=  338 RMS= 0.81690E-03 Markov E=    -407.0179927     t=   686155.6
Qu     170281 E=     -407.0179923435 steps=  317 RMS= 0.98252E-03 Markov E=    -407.0180053     t=   686156.5
Qu     170282 E=     -393.0261892890 steps=  615 RMS= 0.94346E-03 Markov E=    -407.0179923     t=   686158.7
Qu     170283 E=     -396.6402796035 steps=  628 RMS= 0.95272E-03 Markov E=    -407.0179923     t=   686161.1
Qu     170284 E=     -397.7739552867 steps=  409 RMS= 0.92805E-03 Markov E=    -407.0179923     t=   686162.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170285  did not converge
Qu     170285 E=   159616.3821023553 steps= 4871 RMS= 0.12624E-02 Markov E=    -407.0179923     t=   686188.9
Qu     170286 E=     -398.9475833996 steps=  534 RMS= 0.95529E-03 Markov E=    -407.0179923     t=   686190.8
Qu     170287 E=     -398.9475859808 steps=  623 RMS= 0.85401E-03 Markov E=    -407.0179923     t=   686193.3
Qu     170288 E=     -391.7924330292 steps=  610 RMS= 0.89815E-03 Markov E=    -407.0179923     t=   686195.6
Qu     170289 E=     -399.6846018265 steps=  424 RMS= 0.98526E-03 Markov E=    -407.0179923     t=   686197.0
Qu     170290 E=     -400.8422495939 steps=  462 RMS= 0.96575E-03 Markov E=    -407.0179923     t=   686198.5
Qu     170291 E=     -394.8120783671 steps=  502 RMS= 0.99136E-03 Markov E=    -407.0179923     t=   686200.3
Qu     170292 E=     -397.3871943044 steps=  442 RMS= 0.94403E-03 Markov E=    -407.0179923     t=   686201.7
Qu     170293 E=     -397.3872221300 steps=  707 RMS= 0.75090E-03 Markov E=    -407.0179923     t=   686204.6
Qu     170294 E=     -407.0179972220 steps=  406 RMS= 0.98251E-03 Markov E=    -407.0179923     t=   686205.9
Qu     170295 E=     -392.9448560969 steps=  711 RMS= 0.77291E-03 Markov E=    -407.0179972     t=   686208.8
Qu     170296 E=     -407.0180114249 steps=  513 RMS= 0.94350E-03 Markov E=    -407.0179972     t=   686210.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170297  did not converge
Qu     170297 E=   418588.5895855156 steps= 6528 RMS= 0.69866E-02 Markov E=    -407.0180114     t=   686246.6
Qu     170298 E=     -398.9475807347 steps=  573 RMS= 0.86884E-03 Markov E=    -407.0180114     t=   686248.7
Qu     170299 E=     -385.7408909855 steps=  470 RMS= 0.95352E-03 Markov E=    -407.0180114     t=   686250.2
Qu     170300 E=     -398.9475835313 steps=  477 RMS= 0.87653E-03 Markov E=    -407.0180114     t=   686251.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170301  did not converge
Qu     170301 E=  1063718.7487581150 steps= 8691 RMS= 0.38229E-01 Markov E=    -407.0180114     t=   686300.3
Qu     170302 E=     -384.1632534262 steps=  814 RMS= 0.92222E-03 Markov E=    -407.0180114     t=   686303.8
Qu     170303 E=     -407.0179858895 steps=  382 RMS= 0.95069E-03 Markov E=    -407.0180114     t=   686304.9
Qu     170304 E=     -397.3871984761 steps=  750 RMS= 0.78610E-03 Markov E=    -407.0179859     t=   686308.1
Qu     170305 E=     -407.0180121965 steps=  386 RMS= 0.80342E-03 Markov E=    -407.0179859     t=   686309.2
Qu     170306 E=     -409.8198923996 steps=  693 RMS= 0.93754E-03 Markov E=    -407.0180122     t=   686312.1
Qu     170307 E=     -409.8198982415 steps=  345 RMS= 0.93730E-03 Markov E=    -409.8198924     t=   686313.1
Qu     170308 E=     -409.8199047164 steps=  431 RMS= 0.84569E-03 Markov E=    -409.8198982     t=   686314.5
Qu     170309 E=     -405.2707618405 steps=  436 RMS= 0.92670E-03 Markov E=    -409.8199047     t=   686315.9
Qu     170310 E=     -409.8198958867 steps=  358 RMS= 0.73811E-03 Markov E=    -409.8199047     t=   686317.0
Qu     170311 E=     -409.8199013039 steps=  307 RMS= 0.79047E-03 Markov E=    -409.8198959     t=   686317.8
Qu     170312 E=     -388.7177274934 steps=  498 RMS= 0.99248E-03 Markov E=    -409.8199013     t=   686319.5
Qu     170313 E=     -402.0877520206 steps=  529 RMS= 0.75334E-03 Markov E=    -409.8199013     t=   686321.5
Qu     170314 E=     -381.6998518817 steps=  778 RMS= 0.92047E-03 Markov E=    -409.8199013     t=   686324.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170315  did not converge
Qu     170315 E=     -405.5255635292 steps=  983 RMS= 0.11005E-01 Markov E=    -409.8199013     t=   686329.3
Qu     170316 E=     -405.5383039343 steps=  436 RMS= 0.93490E-03 Markov E=    -409.8199013     t=   686330.7
Qu     170317 E=     -409.8199138834 steps=  365 RMS= 0.81487E-03 Markov E=    -409.8199013     t=   686331.8
Qu     170318 E=     -405.5123197504 steps=  608 RMS= 0.96457E-03 Markov E=    -409.8199139     t=   686334.1
Qu     170319 E=     -393.2370453752 steps=  415 RMS= 0.91610E-03 Markov E=    -409.8199139     t=   686335.4
Qu     170320 E=     -409.8198838156 steps=  318 RMS= 0.91560E-03 Markov E=    -409.8199139     t=   686336.3
Qu     170321 E=     -394.1514987501 steps=  677 RMS= 0.98079E-03 Markov E=    -409.8198838     t=   686339.1
Qu     170322 E=     -392.0438633510 steps=  657 RMS= 0.73163E-03 Markov E=    -409.8198838     t=   686341.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170323  did not converge
Qu     170323 E=   563062.3879294561 steps= 4483 RMS= 0.16007E-01 Markov E=    -409.8198838     t=   686366.6
Qu     170324 E=     -395.4065032642 steps=  649 RMS= 0.96366E-03 Markov E=    -409.8198838     t=   686369.1
Qu     170325 E=     -392.2678428852 steps=  702 RMS= 0.93522E-03 Markov E=    -409.8198838     t=   686371.9
Qu     170326 E=     -405.5117814877 steps=  497 RMS= 0.96963E-03 Markov E=    -409.8198838     t=   686373.6
Qu     170327 E=     -402.9449356533 steps=  340 RMS= 0.91530E-03 Markov E=    -409.8198838     t=   686374.6
Qu     170328 E=     -392.5015378042 steps=  753 RMS= 0.94596E-03 Markov E=    -409.8198838     t=   686377.7
Qu     170329 E=     -409.8199142201 steps=  441 RMS= 0.78009E-03 Markov E=    -409.8198838     t=   686379.1
Qu     170330 E=     -405.2599813881 steps=  651 RMS= 0.90909E-03 Markov E=    -409.8199142     t=   686381.6
Qu     170331 E=     -409.8199113436 steps=  398 RMS= 0.84170E-03 Markov E=    -409.8199142     t=   686382.9
Qu     170332 E=     -407.1308024407 steps=  381 RMS= 0.84240E-03 Markov E=    -409.8199113     t=   686384.0
Qu     170333 E=     -399.6846000748 steps=  456 RMS= 0.93140E-03 Markov E=    -407.1308024     t=   686385.5
Qu     170334 E=     -398.9475828471 steps=  616 RMS= 0.95587E-03 Markov E=    -407.1308024     t=   686387.9
Qu     170335 E=     -407.1307791144 steps=  308 RMS= 0.94794E-03 Markov E=    -407.1308024     t=   686388.7
Qu     170336 E=     -407.1307733445 steps=  485 RMS= 0.96174E-03 Markov E=    -407.1307791     t=   686390.3
Qu     170337 E=     -390.3276996152 steps=  766 RMS= 0.83725E-03 Markov E=    -407.1307733     t=   686393.5
Qu     170338 E=     -399.8592810098 steps=  423 RMS= 0.89642E-03 Markov E=    -407.1307733     t=   686394.8
Qu     170339 E=     -407.1308037249 steps=  366 RMS= 0.99600E-03 Markov E=    -407.1307733     t=   686395.9
Qu     170340 E=     -398.1785407426 steps=  458 RMS= 0.85566E-03 Markov E=    -407.1308037     t=   686397.3
Qu     170341 E=     -404.9234259919 steps=  490 RMS= 0.99261E-03 Markov E=    -407.1308037     t=   686399.0
Qu     170342 E=     -399.7281291476 steps=  363 RMS= 0.92179E-03 Markov E=    -407.1308037     t=   686400.1
Qu     170343 E=     -399.6845904891 steps=  487 RMS= 0.75328E-03 Markov E=    -407.1308037     t=   686401.7
Qu     170344 E=     -407.1308062474 steps=  471 RMS= 0.89873E-03 Markov E=    -407.1308037     t=   686403.3
WARNING - Quench  170345  did not converge
Qu     170345 E= 11245518.8513374500 steps=10000 RMS=  4.1786     Markov E=    -407.1308062     t=   686462.8
Qu     170346 E=     -393.4224722839 steps=  621 RMS= 0.95937E-03 Markov E=    -407.1308062     t=   686465.2
Qu     170347 E=     -399.4002221821 steps=  446 RMS= 0.94407E-03 Markov E=    -407.1308062     t=   686466.6
Qu     170348 E=     -407.1307967539 steps=  628 RMS= 0.84480E-03 Markov E=    -407.1308062     t=   686469.0
Qu     170349 E=     -390.2723224012 steps=  757 RMS= 0.84581E-03 Markov E=    -407.1307968     t=   686472.2
Qu     170350 E=     -401.5735703865 steps=  386 RMS= 0.95808E-03 Markov E=    -407.1307968     t=   686473.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     170351 E=     -399.6845986713 steps=  356 RMS= 0.91629E-03 Markov E=    -407.1307968     t=   686474.4
Qu     170352 E=     -399.6845798293 steps=  453 RMS= 0.97885E-03 Markov E=    -407.1307968     t=   686475.8
Qu     170353 E=     -396.5568914792 steps=  726 RMS= 0.42951E-03 Markov E=    -407.1307968     t=   686478.8
Qu     170354 E=     -398.8331367815 steps=  524 RMS= 0.83393E-03 Markov E=    -407.1307968     t=   686480.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170355  did not converge
Qu     170355 E=   564374.0579803170 steps= 4197 RMS= 0.23485E-01 Markov E=    -407.1307968     t=   686504.4
Qu     170356 E=     -407.1307510176 steps=  389 RMS= 0.99726E-03 Markov E=    -407.1307968     t=   686505.5
Qu     170357 E=     -394.5788457873 steps=  389 RMS= 0.87887E-03 Markov E=    -407.1307510     t=   686506.7
Qu     170358 E=     -400.5815506350 steps=  516 RMS= 0.92569E-03 Markov E=    -407.1307510     t=   686508.6
Qu     170359 E=     -399.4002517933 steps=  456 RMS= 0.94787E-03 Markov E=    -407.1307510     t=   686510.1
Qu     170360 E=     -399.4002336158 steps=  439 RMS= 0.84364E-03 Markov E=    -407.1307510     t=   686511.5
Qu     170361 E=     -391.9772022389 steps=  844 RMS= 0.80214E-03 Markov E=    -407.1307510     t=   686515.2
Qu     170362 E=     -398.1785301873 steps=  690 RMS= 0.90673E-03 Markov E=    -407.1307510     t=   686518.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170363  did not converge
Qu     170363 E=   971905.3730145845 steps= 8058 RMS= 0.15032     Markov E=    -407.1307510     t=   686562.9
Qu     170364 E=     -390.8866973088 steps= 1027 RMS= 0.84510E-03 Markov E=    -407.1307510     t=   686567.6
Qu     170365 E=     3329.7066438646 steps=  702 RMS= 0.96090E-03 Markov E=    -407.1307510     t=   686570.5
Qu     170366 E=     -398.9475655779 steps=  649 RMS= 0.79814E-03 Markov E=    -407.1307510     t=   686573.1
Qu     170367 E=     -399.4002768804 steps=  470 RMS= 0.88016E-03 Markov E=    -407.1307510     t=   686574.7
Qu     170368 E=     -394.0789968048 steps=  783 RMS= 0.72368E-03 Markov E=    -407.1307510     t=   686577.9
Qu     170369 E=     2103.2775002861 steps=  792 RMS= 0.90941E-03 Markov E=    -407.1307510     t=   686581.3
Qu     170370 E=     -408.2367420986 steps=  943 RMS= 0.96353E-03 Markov E=    -407.1307510     t=   686585.4
Qu     170371 E=     -398.9475733030 steps=  436 RMS= 0.98152E-03 Markov E=    -408.2367421     t=   686586.8
Qu     170372 E=     -398.1785177675 steps=  412 RMS= 0.96850E-03 Markov E=    -408.2367421     t=   686588.1
Qu     170373 E=     -398.9475890727 steps=  458 RMS= 0.89105E-03 Markov E=    -408.2367421     t=   686589.6
Qu     170374 E=     -398.9475783302 steps=  416 RMS= 0.69020E-03 Markov E=    -408.2367421     t=   686590.9
Qu     170375 E=     -397.3872158524 steps=  430 RMS= 0.92027E-03 Markov E=    -408.2367421     t=   686592.2
Qu     170376 E=     -398.5003027417 steps=  438 RMS= 0.57581E-03 Markov E=    -408.2367421     t=   686593.6
Qu     170377 E=     -398.9615658379 steps=  387 RMS= 0.81748E-03 Markov E=    -408.2367421     t=   686594.8
Qu     170378 E=     -398.9475982958 steps=  550 RMS= 0.80640E-03 Markov E=    -408.2367421     t=   686596.8
Qu     170379 E=     -384.2907493590 steps=  974 RMS= 0.94622E-03 Markov E=    -408.2367421     t=   686601.2
Qu     170380 E=     -398.9475903070 steps=  657 RMS= 0.69544E-03 Markov E=    -408.2367421     t=   686603.8
Qu     170381 E=     -390.5691143913 steps=  516 RMS= 0.82748E-03 Markov E=    -408.2367421     t=   686605.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170382  did not converge
Qu     170382 E=   407372.9476848628 steps= 4415 RMS= 0.53926E-02 Markov E=    -408.2367421     t=   686630.5
Qu     170383 E=     -398.9475885278 steps=  725 RMS= 0.91417E-03 Markov E=    -408.2367421     t=   686633.5
Qu     170384 E=     -398.9475330741 steps=  746 RMS= 0.95086E-03 Markov E=    -408.2367421     t=   686636.7
Qu     170385 E=     -394.7889508775 steps=  476 RMS= 0.79358E-03 Markov E=    -408.2367421     t=   686638.3
Qu     170386 E=     -407.0179993566 steps=  435 RMS= 0.95236E-03 Markov E=    -408.2367421     t=   686639.7
Qu     170387 E=     -398.9501214965 steps=  637 RMS= 0.67382E-03 Markov E=    -407.0179994     t=   686642.3
Qu     170388 E=     -395.8496092538 steps=  464 RMS= 0.97893E-03 Markov E=    -407.0179994     t=   686643.9
Qu     170389 E=     -390.3441659954 steps=  888 RMS= 0.96546E-03 Markov E=    -407.0179994     t=   686647.8
Qu     170390 E=     -398.5668726236 steps=  530 RMS= 0.91297E-03 Markov E=    -407.0179994     t=   686649.7
Qu     170391 E=     -407.0180109552 steps=  318 RMS= 0.78810E-03 Markov E=    -407.0179994     t=   686650.6
Qu     170392 E=     -397.3863756392 steps=  481 RMS= 0.69141E-03 Markov E=    -407.0180110     t=   686652.3
Qu     170393 E=     -395.8496050247 steps=  510 RMS= 0.99292E-03 Markov E=    -407.0180110     t=   686654.1
Qu     170394 E=     -398.9475965187 steps=  512 RMS= 0.69263E-03 Markov E=    -407.0180110     t=   686656.0
Qu     170395 E=     -406.6895671495 steps=  410 RMS= 0.86599E-03 Markov E=    -407.0180110     t=   686657.2
Qu     170396 E=     -400.3373863559 steps=  724 RMS= 0.76705E-03 Markov E=    -406.6895671     t=   686660.3
Qu     170397 E=     -400.2698489902 steps=  373 RMS= 0.99520E-03 Markov E=    -406.6895671     t=   686661.5
Qu     170398 E=     -400.2698634688 steps=  556 RMS= 0.83779E-03 Markov E=    -406.6895671     t=   686663.5
Qu     170399 E=     -393.8046515250 steps=  830 RMS= 0.86929E-03 Markov E=    -406.6895671     t=   686667.1
Qu     170400 E=     -406.6867576170 steps=  311 RMS= 0.98508E-03 Markov E=    -406.6895671     t=   686667.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     170401 E=     -398.7641217144 steps=  372 RMS= 0.95753E-03 Markov E=    -406.6867576     t=   686669.1
Qu     170402 E=     2958.3185345254 steps=  438 RMS= 0.96325E-03 Markov E=    -406.6867576     t=   686670.5
Qu     170403 E=     -400.2698154700 steps=  410 RMS= 0.99171E-03 Markov E=    -406.6867576     t=   686671.8
Qu     170404 E=     -400.2698744708 steps=  878 RMS= 0.60390E-03 Markov E=    -406.6867576     t=   686675.7
Qu     170405 E=     -384.2993120143 steps=  724 RMS= 0.99901E-03 Markov E=    -406.6867576     t=   686678.6
Qu     170406 E=     -389.8421232350 steps=  679 RMS= 0.92467E-03 Markov E=    -406.6867576     t=   686681.3
Qu     170407 E=     -400.2698630766 steps=  489 RMS= 0.94466E-03 Markov E=    -406.6867576     t=   686682.9
Qu     170408 E=     -398.7641208294 steps=  425 RMS= 0.92462E-03 Markov E=    -406.6867576     t=   686684.2
Qu     170409 E=     -400.2698510979 steps=  431 RMS= 0.87871E-03 Markov E=    -406.6867576     t=   686685.6
Qu     170410 E=     -400.2698591688 steps=  450 RMS= 0.96711E-03 Markov E=    -406.6867576     t=   686687.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170411  did not converge
Qu     170411 E=     -388.5584063660 steps=  995 RMS= 0.21922E-02 Markov E=    -406.6867576     t=   686691.5
Qu     170412 E=     -393.3806011184 steps=  807 RMS= 0.86277E-03 Markov E=    -406.6867576     t=   686694.8
Qu     170413 E=     -394.7532405396 steps= 1126 RMS= 0.71317E-03 Markov E=    -406.6867576     t=   686699.8
Qu     170414 E=     -388.1996703306 steps=  648 RMS= 0.96376E-03 Markov E=    -406.6867576     t=   686702.4
Qu     170415 E=     -398.7641255954 steps=  507 RMS= 0.96832E-03 Markov E=    -406.6867576     t=   686704.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170416  did not converge
Qu     170416 E=  1014871.8572051190 steps= 8447 RMS= 0.20253E-01 Markov E=    -406.6867576     t=   686752.0
Qu     170417 E=     -406.6867734965 steps=  312 RMS= 0.84986E-03 Markov E=    -406.6867576     t=   686752.8
Qu     170418 E=     -406.6867689403 steps=  328 RMS= 0.95224E-03 Markov E=    -406.6867735     t=   686753.7
Qu     170419 E=     -400.2698361732 steps=  531 RMS= 0.94413E-03 Markov E=    -406.6867689     t=   686755.6
Qu     170420 E=     -392.6783306915 steps=  885 RMS= 0.96832E-03 Markov E=    -406.6867689     t=   686759.3
Qu     170421 E=     -392.2951784884 steps=  814 RMS= 0.74204E-03 Markov E=    -406.6867689     t=   686762.7
Qu     170422 E=     -388.5078766720 steps=  778 RMS= 0.87115E-03 Markov E=    -406.6867689     t=   686766.0
Qu     170423 E=     -400.2698549254 steps=  516 RMS= 0.82561E-03 Markov E=    -406.6867689     t=   686767.9
Qu     170424 E=     -393.9866753209 steps=  628 RMS= 0.90073E-03 Markov E=    -406.6867689     t=   686770.3
Qu     170425 E=     -397.0820440788 steps=  532 RMS= 0.95406E-03 Markov E=    -406.6867689     t=   686772.3
Qu     170426 E=     -406.6867703978 steps=  319 RMS= 0.91854E-03 Markov E=    -406.6867689     t=   686773.1
Qu     170427 E=     -406.6867720886 steps=  300 RMS= 0.98185E-03 Markov E=    -406.6867704     t=   686773.9
Qu     170428 E=     -400.2698630734 steps=  518 RMS= 0.90344E-03 Markov E=    -406.6867721     t=   686775.8
Qu     170429 E=     -394.0908850691 steps= 1000 RMS= 0.97142E-03 Markov E=    -406.6867721     t=   686780.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170430  did not converge
Qu     170430 E=  1644860.3740632580 steps= 6868 RMS= 0.72396E-01 Markov E=    -406.6867721     t=   686820.4
Qu     170431 E=     -406.6867810549 steps=  297 RMS= 0.91288E-03 Markov E=    -406.6867721     t=   686821.2
Qu     170432 E=     -393.6915217798 steps=  439 RMS= 0.98595E-03 Markov E=    -406.6867811     t=   686822.7
Qu     170433 E=     -382.0044766984 steps=  705 RMS= 0.93286E-03 Markov E=    -406.6867811     t=   686825.6
Qu     170434 E=     -409.2426319944 steps=  306 RMS= 0.86135E-03 Markov E=    -406.6867811     t=   686826.4
Qu     170435 E=     -409.8398058439 steps=  399 RMS= 0.93120E-03 Markov E=    -409.2426320     t=   686827.7
Qu     170436 E=     -409.8397982050 steps=  595 RMS= 0.91193E-03 Markov E=    -409.8398058     t=   686830.0
Qu     170437 E=     -405.2707885194 steps=  436 RMS= 0.93138E-03 Markov E=    -409.8397982     t=   686831.4
Qu     170438 E=     -398.3573642167 steps=  551 RMS= 0.99165E-03 Markov E=    -409.8397982     t=   686833.4
Qu     170439 E=     -409.8397666603 steps=  360 RMS= 0.78289E-03 Markov E=    -409.8397982     t=   686834.5
Qu     170440 E=     -409.9706963570 steps=  683 RMS= 0.94353E-03 Markov E=    -409.8397667     t=   686837.2
Qu     170441 E=     -409.8397911660 steps=  300 RMS= 0.93929E-03 Markov E=    -409.9706964     t=   686838.1
Qu     170442 E=     2109.5485252776 steps=  634 RMS= 0.78692E-03 Markov E=    -409.9706964     t=   686840.5
Qu     170443 E=     -405.2709489070 steps=  522 RMS= 0.96282E-03 Markov E=    -409.9706964     t=   686842.3
Qu     170444 E=     -409.8398039568 steps=  476 RMS= 0.72321E-03 Markov E=    -409.9706964     t=   686844.0
Qu     170445 E=     -409.8397641091 steps=  335 RMS= 0.87284E-03 Markov E=    -409.8398040     t=   686844.9
Qu     170446 E=     -409.8397882105 steps=  370 RMS= 0.97274E-03 Markov E=    -409.8397641     t=   686846.0
Qu     170447 E=     -397.0667136921 steps=  599 RMS= 0.89615E-03 Markov E=    -409.8397882     t=   686848.3
Qu     170448 E=     -386.8771337592 steps=  631 RMS= 0.61868E-03 Markov E=    -409.8397882     t=   686850.8
Qu     170449 E=     -409.8397919611 steps=  351 RMS= 0.87977E-03 Markov E=    -409.8397882     t=   686851.8
Qu     170450 E=     -405.2707859827 steps=  865 RMS= 0.86060E-03 Markov E=    -409.8397920     t=   686855.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     170451 E=     -405.2707690963 steps=  579 RMS= 0.94547E-03 Markov E=    -409.8397920     t=   686857.7
Qu     170452 E=     -409.8398066549 steps=  366 RMS= 0.90766E-03 Markov E=    -409.8397920     t=   686858.8
Qu     170453 E=     -409.8398041784 steps=  315 RMS= 0.69430E-03 Markov E=    -409.8398067     t=   686859.7
Qu     170454 E=     -398.7712727276 steps=  447 RMS= 0.97752E-03 Markov E=    -409.8398042     t=   686861.2
Qu     170455 E=     -405.2707730475 steps=  367 RMS= 0.97808E-03 Markov E=    -409.8398042     t=   686862.2
Qu     170456 E=     -409.8397844420 steps=  355 RMS= 0.82925E-03 Markov E=    -409.8398042     t=   686863.3
Qu     170457 E=     -409.8398563327 steps=  718 RMS= 0.87104E-03 Markov E=    -409.8397844     t=   686866.2
Qu     170458 E=     -395.1141015767 steps=  550 RMS= 0.95443E-03 Markov E=    -409.8398563     t=   686868.2
Qu     170459 E=     -409.8397941024 steps=  392 RMS= 0.91021E-03 Markov E=    -409.8398563     t=   686869.4
Qu     170460 E=     -392.6818378964 steps=  430 RMS= 0.92017E-03 Markov E=    -409.8397941     t=   686870.8
Qu     170461 E=     -390.9358594678 steps=  487 RMS= 0.96636E-03 Markov E=    -409.8397941     t=   686872.4
Qu     170462 E=     -375.9628312580 steps=  492 RMS= 0.95221E-03 Markov E=    -409.8397941     t=   686874.2
Qu     170463 E=     -405.2707764745 steps=  405 RMS= 0.97048E-03 Markov E=    -409.8397941     t=   686875.4
WARNING - Quench  170464  did not converge
Qu     170464 E=   919924.0330451243 steps=10000 RMS= 0.30827E-01 Markov E=    -409.8397941     t=   686932.8
Qu     170465 E=     -382.0952985998 steps=  722 RMS= 0.75091E-03 Markov E=    -409.8397941     t=   686935.8
Qu     170466 E=     -409.8397783205 steps=  355 RMS= 0.97359E-03 Markov E=    -409.8397941     t=   686936.8
Qu     170467 E=     -405.2707706374 steps=  417 RMS= 0.90501E-03 Markov E=    -409.8397783     t=   686938.2
Qu     170468 E=     -405.2707894101 steps=  559 RMS= 0.98369E-03 Markov E=    -409.8397783     t=   686940.2
Qu     170469 E=     -409.8397983030 steps=  370 RMS= 0.74895E-03 Markov E=    -409.8397783     t=   686941.3
Qu     170470 E=     -401.7299317424 steps=  419 RMS= 0.93471E-03 Markov E=    -409.8397983     t=   686942.6
Qu     170471 E=     -409.8397919452 steps=  309 RMS= 0.91508E-03 Markov E=    -409.8397983     t=   686943.5
Qu     170472 E=     -409.8397876623 steps=  261 RMS= 0.95579E-03 Markov E=    -409.8397919     t=   686944.2
Qu     170473 E=     -397.0667346572 steps=  497 RMS= 0.88702E-03 Markov E=    -409.8397877     t=   686945.9
Qu     170474 E=     -394.1256716354 steps=  454 RMS= 0.98755E-03 Markov E=    -409.8397877     t=   686947.4
Qu     170475 E=     -405.2707662875 steps=  389 RMS= 0.75844E-03 Markov E=    -409.8397877     t=   686948.6
Qu     170476 E=     -409.8397652774 steps=  297 RMS= 0.85903E-03 Markov E=    -409.8397877     t=   686949.4
Qu     170477 E=     -405.2768287480 steps=  637 RMS= 0.97566E-03 Markov E=    -409.8397653     t=   686951.8
Qu     170478 E=     -409.8397933286 steps=  368 RMS= 0.76327E-03 Markov E=    -409.8397653     t=   686952.9
Qu     170479 E=     -405.2707648039 steps=  413 RMS= 0.82333E-03 Markov E=    -409.8397933     t=   686954.3
Qu     170480 E=     2104.8364020912 steps=  723 RMS= 0.67288E-03 Markov E=    -409.8397933     t=   686957.1
Qu     170481 E=     -400.3694752987 steps=  391 RMS= 0.91441E-03 Markov E=    -409.8397933     t=   686958.3
Qu     170482 E=     -405.2707745337 steps=  381 RMS= 0.95196E-03 Markov E=    -409.8397933     t=   686959.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170483  did not converge
Qu     170483 E=   407359.3118839744 steps= 5745 RMS= 0.52949E-02 Markov E=    -409.8397933     t=   686992.1
Qu     170484 E=     -409.8398040972 steps=  564 RMS= 0.94870E-03 Markov E=    -409.8397933     t=   686994.2
Qu     170485 E=     -405.2707742468 steps=  387 RMS= 0.84046E-03 Markov E=    -409.8398041     t=   686995.4
Qu     170486 E=     -405.2707598951 steps=  413 RMS= 0.99467E-03 Markov E=    -409.8398041     t=   686996.6
Qu     170487 E=     -394.1306235240 steps=  651 RMS= 0.72100E-03 Markov E=    -409.8398041     t=   686999.2
Qu     170488 E=     -405.2707808169 steps=  417 RMS= 0.93784E-03 Markov E=    -409.8398041     t=   687000.5
Qu     170489 E=     -405.2707836722 steps=  497 RMS= 0.97598E-03 Markov E=    -409.8398041     t=   687002.2
Qu     170490 E=     -409.8397613291 steps=  267 RMS= 0.96376E-03 Markov E=    -409.8398041     t=   687002.9
Qu     170491 E=     -405.2707768293 steps=  486 RMS= 0.99184E-03 Markov E=    -409.8397613     t=   687004.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170492  did not converge
Qu     170492 E=  1644851.3182046210 steps= 9240 RMS= 0.76634E-01 Markov E=    -409.8397613     t=   687057.5
Qu     170493 E=     -398.2348690560 steps=  744 RMS= 0.92588E-03 Markov E=    -409.8397613     t=   687060.6
Qu     170494 E=     -391.3748570106 steps=  620 RMS= 0.73815E-03 Markov E=    -409.8397613     t=   687063.0
Qu     170495 E=     -405.2707759178 steps=  611 RMS= 0.80198E-03 Markov E=    -409.8397613     t=   687065.4
Qu     170496 E=     -409.8397842865 steps=  388 RMS= 0.88216E-03 Markov E=    -409.8397613     t=   687066.6
Qu     170497 E=     -391.4787912438 steps=  496 RMS= 0.93607E-03 Markov E=    -409.8397843     t=   687068.2
Qu     170498 E=     -390.0261795230 steps=  888 RMS= 0.97131E-03 Markov E=    -409.8397843     t=   687072.1
Qu     170499 E=     -409.2426303000 steps=  465 RMS= 0.98963E-03 Markov E=    -409.8397843     t=   687073.7
Qu     170500 E=     -409.2426431246 steps=  317 RMS= 0.98844E-03 Markov E=    -409.2426303     t=   687074.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170501  did not converge
Qu     170501 E=   559522.2998045507 steps=  153 RMS=  277.96     Markov E=    -409.2426431     t=   687075.5
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     170502 E=     -405.4803148010 steps=  721 RMS= 0.87719E-03 Markov E=    -409.2426431     t=   687078.5
Qu     170503 E=     -409.2426398250 steps=  294 RMS= 0.99810E-03 Markov E=    -409.2426431     t=   687079.3
Qu     170504 E=     -404.4239828899 steps=  809 RMS= 0.89057E-03 Markov E=    -409.2426398     t=   687082.6
Qu     170505 E=     -381.6970582835 steps=  788 RMS= 0.88233E-03 Markov E=    -404.4239829     t=   687086.0
Qu     170506 E=     -394.6161441821 steps=  608 RMS= 0.80219E-03 Markov E=    -404.4239829     t=   687088.4
Qu     170507 E=     -395.2275625960 steps=  897 RMS= 0.90653E-03 Markov E=    -404.4239829     t=   687092.3
Qu     170508 E=     -403.6405000896 steps=  521 RMS= 0.82293E-03 Markov E=    -404.4239829     t=   687094.2
Qu     170509 E=     -403.6404809106 steps=  395 RMS= 0.94643E-03 Markov E=    -403.6405001     t=   687095.4
Qu     170510 E=     -405.8293838237 steps=  348 RMS= 0.90224E-03 Markov E=    -403.6404809     t=   687096.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170511  did not converge
Qu     170511 E=   147603.6878158120 steps= 4241 RMS= 0.93915E-02 Markov E=    -405.8293838     t=   687120.3
Qu     170512 E=     -399.0269562135 steps=  484 RMS= 0.81572E-03 Markov E=    -405.8293838     t=   687122.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170513  did not converge
Qu     170513 E=   557868.7180902259 steps= 7938 RMS= 0.98536E-02 Markov E=    -405.8293838     t=   687167.4
Qu     170514 E=     -405.8294080280 steps=  395 RMS= 0.96626E-03 Markov E=    -405.8293838     t=   687168.6
Qu     170515 E=     -394.8521199147 steps=  722 RMS= 0.72125E-03 Markov E=    -405.8294080     t=   687171.7
Qu     170516 E=     -405.8408046876 steps=  726 RMS= 0.95165E-03 Markov E=    -405.8294080     t=   687174.7
Qu     170517 E=     -404.6400629414 steps=  690 RMS= 0.86196E-03 Markov E=    -405.8408047     t=   687177.5
Qu     170518 E=     -403.6402844468 steps=  395 RMS= 0.95988E-03 Markov E=    -404.6400629     t=   687178.8
Qu     170519 E=     -391.5813656999 steps=  806 RMS= 0.77296E-03 Markov E=    -403.6402844     t=   687182.2
Qu     170520 E=     -400.7481569225 steps=  663 RMS= 0.91528E-03 Markov E=    -403.6402844     t=   687184.9
Qu     170521 E=     -405.8295306142 steps=  622 RMS= 0.99617E-03 Markov E=    -403.6402844     t=   687187.4
Qu     170522 E=     -405.8294156121 steps=  491 RMS= 0.73398E-03 Markov E=    -405.8295306     t=   687189.1
Qu     170523 E=     -386.5042415844 steps=  672 RMS= 0.81588E-03 Markov E=    -405.8294156     t=   687191.8
Qu     170524 E=     -402.2916441006 steps=  483 RMS= 0.96818E-03 Markov E=    -405.8294156     t=   687193.5
Qu     170525 E=     -405.8293716535 steps=  379 RMS= 0.89978E-03 Markov E=    -405.8294156     t=   687194.6
Qu     170526 E=     -405.8293955662 steps=  836 RMS= 0.72566E-03 Markov E=    -405.8293717     t=   687198.3
Qu     170527 E=     -408.9207466177 steps=  507 RMS= 0.79033E-03 Markov E=    -405.8293956     t=   687200.1
Qu     170528 E=     -405.4773163378 steps=  480 RMS= 0.84985E-03 Markov E=    -408.9207466     t=   687201.7
Qu     170529 E=     -405.4773109112 steps=  412 RMS= 0.97859E-03 Markov E=    -405.4773163     t=   687203.0
Qu     170530 E=     -405.4773359921 steps=  387 RMS= 0.90150E-03 Markov E=    -405.4773109     t=   687204.2
Qu     170531 E=     -405.4773075115 steps=  444 RMS= 0.88819E-03 Markov E=    -405.4773360     t=   687205.7
Qu     170532 E=     -405.4773159468 steps=  432 RMS= 0.98480E-03 Markov E=    -405.4773075     t=   687207.1
Qu     170533 E=     -401.7838695204 steps=  377 RMS= 0.97685E-03 Markov E=    -405.4773159     t=   687208.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170534  did not converge
Qu     170534 E=   407365.2546788309 steps= 8162 RMS= 0.52521E-01 Markov E=    -405.4773159     t=   687254.9
Qu     170535 E=     -394.3064161074 steps=  549 RMS= 0.92813E-03 Markov E=    -405.4773159     t=   687256.9
Qu     170536 E=     -400.7482238675 steps=  470 RMS= 0.96082E-03 Markov E=    -405.4773159     t=   687258.5
Qu     170537 E=     -396.5239910834 steps=  430 RMS= 0.97558E-03 Markov E=    -405.4773159     t=   687259.9
Qu     170538 E=     -405.4773065333 steps=  338 RMS= 0.98023E-03 Markov E=    -405.4773159     t=   687260.8
Qu     170539 E=     -405.4773238543 steps=  407 RMS= 0.78366E-03 Markov E=    -405.4773065     t=   687262.1
Qu     170540 E=     -409.2426386955 steps=  395 RMS= 0.91657E-03 Markov E=    -405.4773239     t=   687263.3
Qu     170541 E=     -388.7995703769 steps=  807 RMS= 0.96336E-03 Markov E=    -409.2426387     t=   687266.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170542  did not converge
Qu     170542 E=     -395.2229902260 steps=  996 RMS= 0.20604E-01 Markov E=    -409.2426387     t=   687271.4
Qu     170543 E=     -409.2426349704 steps=  335 RMS= 0.95125E-03 Markov E=    -409.2426387     t=   687272.4
Qu     170544 E=     -409.2426087045 steps=  431 RMS= 0.78360E-03 Markov E=    -409.2426350     t=   687273.7
Qu     170545 E=     -405.4773119532 steps=  444 RMS= 0.99166E-03 Markov E=    -409.2426087     t=   687275.2
Qu     170546 E=     -406.5269377537 steps=  380 RMS= 0.94685E-03 Markov E=    -409.2426087     t=   687276.4
Qu     170547 E=     -397.1292547947 steps=  578 RMS= 0.86592E-03 Markov E=    -409.2426087     t=   687278.6
Qu     170548 E=     -387.5136219965 steps=  673 RMS= 0.91013E-03 Markov E=    -409.2426087     t=   687281.2
Qu     170549 E=     -393.3823345935 steps=  953 RMS= 0.89540E-03 Markov E=    -409.2426087     t=   687285.3
Qu     170550 E=     -409.2426113825 steps=  340 RMS= 0.98513E-03 Markov E=    -409.2426087     t=   687286.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     170551 E=     -402.7091127399 steps=  471 RMS= 0.97536E-03 Markov E=    -409.2426114     t=   687288.0
Qu     170552 E=     -409.8397746056 steps=  386 RMS= 0.95346E-03 Markov E=    -409.2426114     t=   687289.1
Qu     170553 E=     -387.2698770259 steps=  694 RMS= 0.99710E-03 Markov E=    -409.8397746     t=   687291.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170554  did not converge
Qu     170554 E=     -399.1872651006 steps=  992 RMS=  63.034     Markov E=    -409.8397746     t=   687296.2
Qu     170555 E=     -395.3690572260 steps=  681 RMS= 0.96546E-03 Markov E=    -409.8397746     t=   687298.9
Qu     170556 E=     -409.8397723265 steps=  317 RMS= 0.99089E-03 Markov E=    -409.8397746     t=   687299.8
Qu     170557 E=     -405.3330963411 steps=  697 RMS= 0.52138E-03 Markov E=    -409.8397723     t=   687302.7
Qu     170558 E=     -397.3872170368 steps=  696 RMS= 0.74680E-03 Markov E=    -409.8397723     t=   687305.5
Qu     170559 E=     -391.0053132829 steps=  704 RMS= 0.73984E-03 Markov E=    -409.8397723     t=   687308.3
Qu     170560 E=     -409.8397983117 steps=  356 RMS= 0.79522E-03 Markov E=    -409.8397723     t=   687309.3
WARNING - Quench  170561  did not converge
Qu     170561 E=  1015625.1301028370 steps=10000 RMS= 0.25085     Markov E=    -409.8397983     t=   687364.5
Qu     170562 E=     -397.0666962318 steps=  446 RMS= 0.91525E-03 Markov E=    -409.8397983     t=   687365.9
Qu     170563 E=     -405.2707849919 steps=  444 RMS= 0.94368E-03 Markov E=    -409.8397983     t=   687367.4
Qu     170564 E=     -399.4635645982 steps=  505 RMS= 0.99364E-03 Markov E=    -409.8397983     t=   687369.2
Qu     170565 E=     -386.3759145986 steps=  906 RMS= 0.79616E-03 Markov E=    -409.8397983     t=   687373.3
Qu     170566 E=     -397.6404986060 steps=  505 RMS= 0.90561E-03 Markov E=    -409.8397983     t=   687375.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170567  did not converge
Qu     170567 E=   557872.4073096642 steps= 4496 RMS= 0.24891E-01 Markov E=    -409.8397983     t=   687400.5
Qu     170568 E=     -399.5512947697 steps=  384 RMS= 0.92484E-03 Markov E=    -409.8397983     t=   687401.6
Qu     170569 E=     -409.8397687546 steps=  362 RMS= 0.99299E-03 Markov E=    -409.8397983     t=   687402.7
Qu     170570 E=     3261.4527557796 steps=  503 RMS= 0.88076E-03 Markov E=    -409.8397688     t=   687404.4
Qu     170571 E=     -409.8397977894 steps=  447 RMS= 0.96237E-03 Markov E=    -409.8397688     t=   687405.9
Qu     170572 E=     -405.2707763321 steps=  362 RMS= 0.93325E-03 Markov E=    -409.8397978     t=   687407.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170573  did not converge
Qu     170573 E=   418574.3627366491 steps= 3731 RMS= 0.70609E-02 Markov E=    -409.8397978     t=   687427.9
Qu     170574 E=     -409.8397907790 steps=  452 RMS= 0.80840E-03 Markov E=    -409.8397978     t=   687429.4
Qu     170575 E=     -409.8397888490 steps=  254 RMS= 0.92222E-03 Markov E=    -409.8397908     t=   687430.0
Qu     170576 E=     -405.2708152274 steps=  529 RMS= 0.88479E-03 Markov E=    -409.8397888     t=   687431.9
Qu     170577 E=     -390.4239308006 steps=  881 RMS= 0.74938E-03 Markov E=    -409.8397888     t=   687435.6
Qu     170578 E=     -384.5837448599 steps=  707 RMS= 0.69440E-03 Markov E=    -409.8397888     t=   687438.5
Qu     170579 E=     -397.2090567140 steps=  367 RMS= 0.98262E-03 Markov E=    -409.8397888     t=   687439.6
Qu     170580 E=     -391.1478204791 steps=  438 RMS= 0.99132E-03 Markov E=    -409.8397888     t=   687441.0
Qu     170581 E=     -405.2707869590 steps=  433 RMS= 0.85005E-03 Markov E=    -409.8397888     t=   687442.4
Qu     170582 E=     -409.8397962545 steps=  342 RMS= 0.72070E-03 Markov E=    -409.8397888     t=   687443.3
Qu     170583 E=     -405.2707874035 steps=  489 RMS= 0.94491E-03 Markov E=    -409.8397963     t=   687445.0
Qu     170584 E=     -388.3622533730 steps=  762 RMS= 0.91178E-03 Markov E=    -409.8397963     t=   687448.1
Qu     170585 E=     -405.2707487934 steps=  662 RMS= 0.93815E-03 Markov E=    -409.8397963     t=   687450.7
Qu     170586 E=     -390.3751915185 steps=  500 RMS= 0.97233E-03 Markov E=    -405.2707488     t=   687452.4
Qu     170587 E=     -405.2707611600 steps=  634 RMS= 0.99360E-03 Markov E=    -405.2707488     t=   687454.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170588  did not converge
Qu     170588 E=   407369.7981019260 steps= 6018 RMS= 0.48638E-02 Markov E=    -405.2707612     t=   687489.5
Qu     170589 E=     -384.8355583974 steps=  494 RMS= 0.90172E-03 Markov E=    -405.2707612     t=   687491.2
Qu     170590 E=     -405.2707419508 steps=  332 RMS= 0.87434E-03 Markov E=    -405.2707612     t=   687492.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170591  did not converge
Qu     170591 E=   605391.9195888472 steps= 4954 RMS= 0.22945E-01 Markov E=    -405.2707420     t=   687519.7
Qu     170592 E=     -400.3694703818 steps=  346 RMS= 0.87989E-03 Markov E=    -405.2707420     t=   687520.7
Qu     170593 E=     -405.2833008695 steps=  499 RMS= 0.96885E-03 Markov E=    -405.2707420     t=   687522.4
Qu     170594 E=     -401.5735758240 steps=  445 RMS= 0.93138E-03 Markov E=    -405.2833009     t=   687523.9
Qu     170595 E=     -405.2712809553 steps=  462 RMS= 0.90090E-03 Markov E=    -405.2833009     t=   687525.4
Qu     170596 E=     -405.2707537859 steps=  307 RMS= 0.92862E-03 Markov E=    -405.2712810     t=   687526.3
Qu     170597 E=     -409.8199153516 steps=  657 RMS= 0.88867E-03 Markov E=    -405.2707538     t=   687528.9
Qu     170598 E=     -405.5117917797 steps=  427 RMS= 0.91971E-03 Markov E=    -409.8199154     t=   687530.2
Qu     170599 E=     -409.8199509806 steps=  466 RMS= 0.89860E-03 Markov E=    -409.8199154     t=   687531.7
WARNING - Quench  170600  did not converge
Qu     170600 E=  1003916.7557564500 steps=10000 RMS= 0.55232     Markov E=    -409.8199510     t=   687588.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     170601 E=     -397.4597908235 steps=  679 RMS= 0.78429E-03 Markov E=    -409.8199510     t=   687591.0
Qu     170602 E=     -405.5118139345 steps=  516 RMS= 0.65225E-03 Markov E=    -409.8199510     t=   687592.8
Qu     170603 E=     -398.5170529349 steps=  471 RMS= 0.94539E-03 Markov E=    -409.8199510     t=   687594.4
Qu     170604 E=     -409.8198958501 steps=  363 RMS= 0.88138E-03 Markov E=    -409.8199510     t=   687595.4
Qu     170605 E=     -409.8199010635 steps=  328 RMS= 0.86651E-03 Markov E=    -409.8198959     t=   687596.4
Qu     170606 E=     -399.0971678744 steps=  430 RMS= 0.81299E-03 Markov E=    -409.8199011     t=   687597.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170607  did not converge
Qu     170607 E=     2977.6169574878 steps=  992 RMS= 0.85644E-01 Markov E=    -409.8199011     t=   687602.2
Qu     170608 E=     -405.5117718109 steps=  398 RMS= 0.90036E-03 Markov E=    -409.8199011     t=   687603.5
Qu     170609 E=     -405.5118044256 steps=  473 RMS= 0.87611E-03 Markov E=    -409.8199011     t=   687605.1
Qu     170610 E=     -405.5117919965 steps=  424 RMS= 0.90810E-03 Markov E=    -409.8199011     t=   687606.4
Qu     170611 E=     -399.1411316431 steps=  603 RMS= 0.82909E-03 Markov E=    -409.8199011     t=   687608.7
Qu     170612 E=     -409.8198983983 steps=  357 RMS= 0.96142E-03 Markov E=    -409.8199011     t=   687609.8
Qu     170613 E=     -397.1374936818 steps=  462 RMS= 0.91490E-03 Markov E=    -409.8198984     t=   687611.3
Qu     170614 E=     -390.2638574907 steps=  886 RMS= 0.97230E-03 Markov E=    -409.8198984     t=   687615.2
Qu     170615 E=     -397.1478860223 steps=  463 RMS= 0.97329E-03 Markov E=    -409.8198984     t=   687616.7
Qu     170616 E=     -401.2281695622 steps=  375 RMS= 0.98850E-03 Markov E=    -409.8198984     t=   687617.8
Qu     170617 E=     -409.8201343571 steps=  693 RMS= 0.82269E-03 Markov E=    -409.8198984     t=   687620.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170618  did not converge
Qu     170618 E=   711859.7880567557 steps= 6624 RMS= 0.34587E-02 Markov E=    -409.8201344     t=   687656.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170619  did not converge
Qu     170619 E=  4181121.4315044600 steps= 5466 RMS= 0.32180     Markov E=    -409.8201344     t=   687687.2
Qu     170620 E=     -409.8199060502 steps=  454 RMS= 0.97581E-03 Markov E=    -409.8201344     t=   687688.7
Qu     170621 E=     -409.8198832291 steps=  330 RMS= 0.88301E-03 Markov E=    -409.8199061     t=   687689.6
Qu     170622 E=     -405.2707894129 steps=  540 RMS= 0.91778E-03 Markov E=    -409.8198832     t=   687691.6
Qu     170623 E=     -399.0972048492 steps=  418 RMS= 0.95832E-03 Markov E=    -409.8198832     t=   687692.9
Qu     170624 E=     -405.2707842500 steps=  475 RMS= 0.88308E-03 Markov E=    -409.8198832     t=   687694.5
Qu     170625 E=     -405.5117986687 steps=  657 RMS= 0.99962E-03 Markov E=    -409.8198832     t=   687697.1
Qu     170626 E=     -390.2640933123 steps= 1038 RMS= 0.94821E-03 Markov E=    -409.8198832     t=   687701.8
Qu     170627 E=     -398.3900494462 steps=  486 RMS= 0.95520E-03 Markov E=    -409.8198832     t=   687703.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170628  did not converge
Qu     170628 E=   407356.2898806670 steps= 6813 RMS= 0.28935E-02 Markov E=    -409.8198832     t=   687742.0
Qu     170629 E=     -393.2402534940 steps=  494 RMS= 0.94381E-03 Markov E=    -409.8198832     t=   687743.7
Qu     170630 E=     -396.3230079729 steps=  886 RMS= 0.75828E-03 Markov E=    -409.8198832     t=   687747.6
Qu     170631 E=     -409.8199159706 steps=  566 RMS= 0.81293E-03 Markov E=    -409.8198832     t=   687749.7
Qu     170632 E=     -405.5383149336 steps=  477 RMS= 0.95294E-03 Markov E=    -409.8199160     t=   687751.4
Qu     170633 E=     -405.5381083987 steps=  463 RMS= 0.87825E-03 Markov E=    -409.8199160     t=   687752.9
Qu     170634 E=     -409.8199069031 steps=  450 RMS= 0.99089E-03 Markov E=    -409.8199160     t=   687754.4
Qu     170635 E=     -405.5117694940 steps=  483 RMS= 0.99788E-03 Markov E=    -409.8199069     t=   687756.1
Qu     170636 E=     -409.8199077307 steps=  314 RMS= 0.94411E-03 Markov E=    -409.8199069     t=   687756.9
Qu     170637 E=     -399.0972114984 steps=  560 RMS= 0.94506E-03 Markov E=    -409.8199077     t=   687759.0
Qu     170638 E=     -391.0004190909 steps=  778 RMS= 0.91378E-03 Markov E=    -409.8199077     t=   687762.4
Qu     170639 E=     -399.0971868523 steps=  672 RMS= 0.92627E-03 Markov E=    -409.8199077     t=   687765.1
Qu     170640 E=     -409.8198984475 steps=  515 RMS= 0.96064E-03 Markov E=    -409.8199077     t=   687767.0
Qu     170641 E=     -409.8199106771 steps=  634 RMS= 0.95165E-03 Markov E=    -409.8198984     t=   687769.5
Qu     170642 E=     -390.1106205551 steps=  672 RMS= 0.71144E-03 Markov E=    -409.8199107     t=   687772.3
Qu     170643 E=     -386.5604493959 steps=  788 RMS= 0.43324E-03 Markov E=    -409.8199107     t=   687775.7
Qu     170644 E=     -409.8199148846 steps=  369 RMS= 0.97294E-03 Markov E=    -409.8199107     t=   687776.8
Qu     170645 E=     -405.2712184152 steps=  606 RMS= 0.94870E-03 Markov E=    -409.8199149     t=   687779.1
Qu     170646 E=     -399.0971782822 steps=  433 RMS= 0.99530E-03 Markov E=    -409.8199149     t=   687780.5
Qu     170647 E=     -405.5127177016 steps=  602 RMS= 0.92536E-03 Markov E=    -409.8199149     t=   687782.9
Qu     170648 E=     -392.9228772126 steps=  574 RMS= 0.78533E-03 Markov E=    -409.8199149     t=   687785.1
Qu     170649 E=     -409.8199195956 steps=  408 RMS= 0.62495E-03 Markov E=    -409.8199149     t=   687786.4
Qu     170650 E=     -409.8198981880 steps=  396 RMS= 0.90552E-03 Markov E=    -409.8199196     t=   687787.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     170651 E=     -405.5117866253 steps=  465 RMS= 0.79567E-03 Markov E=    -409.8198982     t=   687789.2
Qu     170652 E=     -409.8199134878 steps=  459 RMS= 0.84630E-03 Markov E=    -409.8198982     t=   687790.7
Qu     170653 E=     -401.9642107764 steps=  504 RMS= 0.85016E-03 Markov E=    -409.8199135     t=   687792.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170654  did not converge
Qu     170654 E=     -387.7797124028 steps=  991 RMS= 0.28560E-01 Markov E=    -409.8199135     t=   687797.0
Qu     170655 E=     -409.8198899398 steps=  325 RMS= 0.82776E-03 Markov E=    -409.8199135     t=   687797.9
Qu     170656 E=     -405.2707847295 steps=  718 RMS= 0.78513E-03 Markov E=    -409.8198899     t=   687800.9
Qu     170657 E=     -405.5117931647 steps=  493 RMS= 0.96591E-03 Markov E=    -409.8198899     t=   687802.7
Qu     170658 E=     -409.8199117311 steps=  360 RMS= 0.88599E-03 Markov E=    -409.8198899     t=   687803.7
Qu     170659 E=     -405.5118093671 steps=  549 RMS= 0.83624E-03 Markov E=    -409.8199117     t=   687805.8
Qu     170660 E=     -409.8198948673 steps=  362 RMS= 0.95513E-03 Markov E=    -409.8199117     t=   687806.8
Qu     170661 E=     -404.0160710344 steps=  587 RMS= 0.94941E-03 Markov E=    -409.8198949     t=   687809.1
Qu     170662 E=     -398.2330078322 steps= 1547 RMS= 0.87697E-03 Markov E=    -409.8198949     t=   687816.6
Qu     170663 E=     -399.6843172790 steps=  452 RMS= 0.94487E-03 Markov E=    -409.8198949     t=   687818.1
Qu     170664 E=     -409.8198851599 steps=  860 RMS= 0.80853E-03 Markov E=    -409.8198949     t=   687821.9
Qu     170665 E=     -386.8555659850 steps= 1325 RMS= 0.98627E-03 Markov E=    -409.8198852     t=   687828.1
Qu     170666 E=     -387.6919960474 steps=  823 RMS= 0.87214E-03 Markov E=    -409.8198852     t=   687831.7
Qu     170667 E=     -405.5275038960 steps=  773 RMS= 0.86782E-03 Markov E=    -409.8198852     t=   687835.0
Qu     170668 E=     -409.8191272289 steps= 1023 RMS= 0.96067E-03 Markov E=    -409.8198852     t=   687839.8
Qu     170669 E=     -404.2877092106 steps= 1089 RMS= 0.80127E-03 Markov E=    -409.8191272     t=   687844.8
Qu     170670 E=     -409.8198987654 steps=  831 RMS= 0.77592E-03 Markov E=    -409.8191272     t=   687848.5
Qu     170671 E=     -409.8199132298 steps=  587 RMS= 0.91001E-03 Markov E=    -409.8198988     t=   687850.8
Qu     170672 E=     -409.8198102156 steps=  926 RMS= 0.80660E-03 Markov E=    -409.8199132     t=   687854.9
Qu     170673 E=     -409.8199068793 steps=  462 RMS= 0.77498E-03 Markov E=    -409.8198102     t=   687856.5
Qu     170674 E=     -405.5117068863 steps=  470 RMS= 0.92000E-03 Markov E=    -409.8199069     t=   687858.1
Qu     170675 E=     -397.9174267941 steps=  545 RMS= 0.93444E-03 Markov E=    -409.8199069     t=   687860.0
Qu     170676 E=     -409.8198652916 steps=  522 RMS= 0.68026E-03 Markov E=    -409.8199069     t=   687861.9
Qu     170677 E=     -387.0466749294 steps=  658 RMS= 0.93656E-03 Markov E=    -409.8198653     t=   687864.5
Qu     170678 E=     -395.8993069795 steps=  825 RMS= 0.98327E-03 Markov E=    -409.8198653     t=   687868.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170679  did not converge
Qu     170679 E=     -381.3078093379 steps=  993 RMS= 0.11014     Markov E=    -409.8198653     t=   687872.7
Qu     170680 E=     -389.0338016639 steps=  732 RMS= 0.88810E-03 Markov E=    -409.8198653     t=   687875.7
Qu     170681 E=     -405.5334508143 steps=  480 RMS= 0.82330E-03 Markov E=    -409.8198653     t=   687877.3
Qu     170682 E=     -392.1305137777 steps=  996 RMS= 0.92993E-03 Markov E=    -409.8198653     t=   687881.9
Qu     170683 E=     -407.1307301989 steps=  504 RMS= 0.95604E-03 Markov E=    -409.8198653     t=   687883.6
Qu     170684 E=     -409.8197226734 steps=  517 RMS= 0.97256E-03 Markov E=    -409.8198653     t=   687885.4
Qu     170685 E=     -398.0193543025 steps=  530 RMS= 0.94837E-03 Markov E=    -409.8197227     t=   687887.4
Qu     170686 E=     -405.5117755671 steps=  458 RMS= 0.94984E-03 Markov E=    -409.8197227     t=   687888.9
Qu     170687 E=     -404.8964265577 steps=  797 RMS= 0.94515E-03 Markov E=    -409.8197227     t=   687892.5
Qu     170688 E=     -408.9207246893 steps=  756 RMS= 0.99565E-03 Markov E=    -409.8197227     t=   687895.8
Qu     170689 E=     -409.8198924134 steps=  447 RMS= 0.47195E-03 Markov E=    -409.8197227     t=   687897.3
Qu     170690 E=     -409.8198817933 steps=  723 RMS= 0.95505E-03 Markov E=    -409.8198924     t=   687900.3
Qu     170691 E=     -409.8198203140 steps=  399 RMS= 0.95707E-03 Markov E=    -409.8198818     t=   687901.6
Qu     170692 E=     -409.8198555042 steps= 1102 RMS= 0.89899E-03 Markov E=    -409.8198203     t=   687906.8
Qu     170693 E=     -392.4298393519 steps=  789 RMS= 0.85391E-03 Markov E=    -409.8198555     t=   687910.2
Qu     170694 E=     -397.6862311490 steps=  785 RMS= 0.95897E-03 Markov E=    -409.8198555     t=   687913.6
Qu     170695 E=     -405.2712940799 steps=  789 RMS= 0.78104E-03 Markov E=    -409.8198555     t=   687917.0
Qu     170696 E=     -390.2276694773 steps=  765 RMS= 0.89226E-03 Markov E=    -409.8198555     t=   687920.4
Qu     170697 E=     -389.6912215123 steps= 1230 RMS= 0.99848E-03 Markov E=    -409.8198555     t=   687926.2
Qu     170698 E=     -405.5117714702 steps=  433 RMS= 0.76517E-03 Markov E=    -409.8198555     t=   687927.6
Qu     170699 E=     -396.3226609169 steps=  701 RMS= 0.89037E-03 Markov E=    -409.8198555     t=   687930.5
Qu     170700 E=     -399.0974211538 steps=  583 RMS= 0.76142E-03 Markov E=    -409.8198555     t=   687932.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     170701 E=     -405.5619817628 steps=  686 RMS= 0.91542E-03 Markov E=    -409.8198555     t=   687935.7
Qu     170702 E=     -389.7976383511 steps=  683 RMS= 0.82605E-03 Markov E=    -409.8198555     t=   687938.5
Qu     170703 E=     -405.4976135904 steps=  848 RMS= 0.99540E-03 Markov E=    -409.8198555     t=   687942.3
Qu     170704 E=     -409.8558968551 steps=  764 RMS= 0.71764E-03 Markov E=    -409.8198555     t=   687945.5
Qu     170705 E=     -409.8198781301 steps=  324 RMS= 0.93588E-03 Markov E=    -409.8558969     t=   687946.4
Qu     170706 E=     -409.8198632953 steps=  710 RMS= 0.96553E-03 Markov E=    -409.8198781     t=   687949.4
Qu     170707 E=     -409.8198717994 steps=  474 RMS= 0.98119E-03 Markov E=    -409.8198633     t=   687951.0
Qu     170708 E=     -408.9205470721 steps=  720 RMS= 0.88218E-03 Markov E=    -409.8198718     t=   687954.1
Qu     170709 E=     -409.8198584227 steps=  433 RMS= 0.99126E-03 Markov E=    -409.8198718     t=   687955.5
Qu     170710 E=     -405.2838677385 steps=  709 RMS= 0.82300E-03 Markov E=    -409.8198584     t=   687958.4
Qu     170711 E=     -401.4397635136 steps=  801 RMS= 0.71337E-03 Markov E=    -409.8198584     t=   687961.8
Qu     170712 E=     -409.8198968338 steps=  399 RMS= 0.98451E-03 Markov E=    -409.8198584     t=   687963.1
WARNING - Quench  170713  did not converge
Qu     170713 E=   912841.6753775589 steps=10000 RMS= 0.36855E-01 Markov E=    -409.8198968     t=   688017.6
Qu     170714 E=     -406.2566593048 steps=  470 RMS= 0.89269E-03 Markov E=    -409.8198968     t=   688019.1
Qu     170715 E=     -409.8199169972 steps=  448 RMS= 0.92122E-03 Markov E=    -409.8198968     t=   688020.6
Qu     170716 E=     -405.5301795414 steps=  764 RMS= 0.76721E-03 Markov E=    -409.8199170     t=   688023.7
Qu     170717 E=     -383.4226842965 steps=  782 RMS= 0.95902E-03 Markov E=    -409.8199170     t=   688026.9
Qu     170718 E=     -400.6029634407 steps=  526 RMS= 0.74422E-03 Markov E=    -409.8199170     t=   688028.7
Qu     170719 E=     -409.8198850201 steps=  752 RMS= 0.68011E-03 Markov E=    -409.8199170     t=   688031.9
Qu     170720 E=     -393.6304832957 steps=  778 RMS= 0.81909E-03 Markov E=    -409.8198850     t=   688035.1
Qu     170721 E=     -405.5117724400 steps=  450 RMS= 0.65309E-03 Markov E=    -409.8198850     t=   688036.6
Qu     170722 E=     -405.5117887006 steps=  379 RMS= 0.96655E-03 Markov E=    -405.5117724     t=   688037.7
Qu     170723 E=     -397.9962101217 steps=  492 RMS= 0.95655E-03 Markov E=    -405.5117887     t=   688039.4
Qu     170724 E=     -405.5117568263 steps=  351 RMS= 0.97513E-03 Markov E=    -405.5117887     t=   688040.4
Qu     170725 E=     -373.2709528685 steps=  756 RMS= 0.89058E-03 Markov E=    -405.5117568     t=   688043.4
Qu     170726 E=     -405.2833149628 steps=  627 RMS= 0.98000E-03 Markov E=    -405.5117568     t=   688045.8
Qu     170727 E=     -400.5050970874 steps=  659 RMS= 0.79710E-03 Markov E=    -405.2833150     t=   688048.4
Qu     170728 E=     2924.8573100216 steps=  717 RMS= 0.71862E-03 Markov E=    -405.2833150     t=   688051.2
Qu     170729 E=     -405.2707238410 steps=  316 RMS= 0.98320E-03 Markov E=    -405.2833150     t=   688052.1
Qu     170730 E=     -391.1018187957 steps=  608 RMS= 0.97877E-03 Markov E=    -405.2707238     t=   688054.4
WARNING - Quench  170731  did not converge
Qu     170731 E=   919931.0037297228 steps=10000 RMS=  1.9968     Markov E=    -405.2707238     t=   688109.1
Qu     170732 E=     -409.8199042541 steps=  698 RMS= 0.70732E-03 Markov E=    -405.2707238     t=   688111.9
Qu     170733 E=     -393.3304908342 steps=  759 RMS= 0.88418E-03 Markov E=    -409.8199043     t=   688115.1
Qu     170734 E=     -405.5117971308 steps=  436 RMS= 0.87970E-03 Markov E=    -409.8199043     t=   688116.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170735  did not converge
Qu     170735 E=   407364.3393459219 steps= 5947 RMS= 0.10152E-01 Markov E=    -409.8199043     t=   688149.1
Qu     170736 E=     -405.2707650940 steps=  539 RMS= 0.92894E-03 Markov E=    -409.8199043     t=   688151.0
Qu     170737 E=     -405.5380939565 steps=  590 RMS= 0.89424E-03 Markov E=    -409.8199043     t=   688153.2
Qu     170738 E=     -398.5170386524 steps=  528 RMS= 0.94384E-03 Markov E=    -409.8199043     t=   688155.1
Qu     170739 E=     -409.8199001696 steps=  463 RMS= 0.93139E-03 Markov E=    -409.8199043     t=   688156.5
Qu     170740 E=     -409.8198983921 steps=  418 RMS= 0.99964E-03 Markov E=    -409.8199002     t=   688157.8
Qu     170741 E=     -409.8199006693 steps=  437 RMS= 0.91609E-03 Markov E=    -409.8198984     t=   688159.2
Qu     170742 E=     -399.0275112731 steps=  803 RMS= 0.95844E-03 Markov E=    -409.8199007     t=   688162.6
Qu     170743 E=     -405.2709650123 steps=  609 RMS= 0.99348E-03 Markov E=    -409.8199007     t=   688164.8
Qu     170744 E=     -401.8286083743 steps=  749 RMS= 0.98733E-03 Markov E=    -409.8199007     t=   688167.9
Qu     170745 E=     -390.2784526943 steps=  480 RMS= 0.92473E-03 Markov E=    -401.8286084     t=   688169.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170746  did not converge
Qu     170746 E=     -389.2913715185 steps=  995 RMS= 0.70486E+07 Markov E=    -401.8286084     t=   688173.8
Qu     170747 E=     -405.2965280834 steps=  587 RMS= 0.93817E-03 Markov E=    -401.8286084     t=   688176.0
Qu     170748 E=     -403.2339037462 steps=  453 RMS= 0.95646E-03 Markov E=    -405.2965281     t=   688177.4
Qu     170749 E=     -392.0891112628 steps=  808 RMS= 0.63929E-03 Markov E=    -405.2965281     t=   688180.8
Qu     170750 E=     -401.5077765799 steps=  490 RMS= 0.95783E-03 Markov E=    -405.2965281     t=   688182.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     170751 E=     -387.4458739063 steps=  866 RMS= 0.88130E-03 Markov E=    -405.2965281     t=   688186.0
Qu     170752 E=     -405.2965026309 steps=  373 RMS= 0.90650E-03 Markov E=    -405.2965281     t=   688187.1
Qu     170753 E=     -400.9951390481 steps=  438 RMS= 0.97677E-03 Markov E=    -405.2965026     t=   688188.6
Qu     170754 E=     -397.6633732790 steps=  444 RMS= 0.94201E-03 Markov E=    -405.2965026     t=   688190.0
Qu     170755 E=     -394.3816119074 steps=  636 RMS= 0.96686E-03 Markov E=    -405.2965026     t=   688192.4
Qu     170756 E=     -400.8828422166 steps=  482 RMS= 0.90395E-03 Markov E=    -405.2965026     t=   688194.0
Qu     170757 E=     -392.5858299475 steps=  532 RMS= 0.99631E-03 Markov E=    -405.2965026     t=   688195.9
Qu     170758 E=     -388.9731152699 steps=  504 RMS= 0.85237E-03 Markov E=    -405.2965026     t=   688197.6
Qu     170759 E=     -402.5669778511 steps=  713 RMS= 0.94053E-03 Markov E=    -405.2965026     t=   688200.4
Qu     170760 E=     2797.5861164289 steps=  816 RMS= 0.87091E-03 Markov E=    -405.2965026     t=   688203.7
Qu     170761 E=     -392.5441962234 steps=  707 RMS= 0.99270E-03 Markov E=    -405.2965026     t=   688206.6
Qu     170762 E=     -401.2645343377 steps=  749 RMS= 0.59640E-03 Markov E=    -405.2965026     t=   688209.7
Qu     170763 E=     -389.9556750196 steps=  644 RMS= 0.85322E-03 Markov E=    -405.2965026     t=   688212.3
Qu     170764 E=     -390.2948888993 steps=  915 RMS= 0.75440E-03 Markov E=    -405.2965026     t=   688216.3
Qu     170765 E=     -402.5574242551 steps=  609 RMS= 0.99597E-03 Markov E=    -405.2965026     t=   688218.7
Qu     170766 E=     -390.9738644121 steps=  708 RMS= 0.79909E-03 Markov E=    -402.5574243     t=   688221.6
Qu     170767 E=     -395.0772807009 steps=  576 RMS= 0.98218E-03 Markov E=    -402.5574243     t=   688223.8
Qu     170768 E=     -391.4805259932 steps= 1637 RMS= 0.90463E-03 Markov E=    -402.5574243     t=   688232.0
Qu     170769 E=     -404.1542936255 steps=  318 RMS= 0.94022E-03 Markov E=    -402.5574243     t=   688232.9
Qu     170770 E=     -401.8759811063 steps=  654 RMS= 0.97378E-03 Markov E=    -404.1542936     t=   688235.5
Qu     170771 E=     -401.8966607257 steps=  569 RMS= 0.83954E-03 Markov E=    -401.8759811     t=   688237.6
Qu     170772 E=     -401.8669246227 steps=  652 RMS= 0.86737E-03 Markov E=    -401.8966607     t=   688240.2
Qu     170773 E=     -401.8647575679 steps=  328 RMS= 0.93791E-03 Markov E=    -401.8669246     t=   688241.1
Qu     170774 E=     -375.4718657487 steps=  753 RMS= 0.79031E-03 Markov E=    -401.8647576     t=   688244.3
Qu     170775 E=     -401.8648789783 steps=  507 RMS= 0.81496E-03 Markov E=    -401.8647576     t=   688246.0
Qu     170776 E=     -401.8648851447 steps=  598 RMS= 0.64415E-03 Markov E=    -401.8648790     t=   688248.3
Qu     170777 E=     -395.4167220227 steps=  414 RMS= 0.93635E-03 Markov E=    -401.8648851     t=   688249.6
Qu     170778 E=     2102.7355879910 steps=  625 RMS= 0.83435E-03 Markov E=    -401.8648851     t=   688252.0
Qu     170779 E=     -401.8648543250 steps=  402 RMS= 0.93293E-03 Markov E=    -401.8648851     t=   688253.2
Qu     170780 E=     -389.0564571285 steps=  666 RMS= 0.91017E-03 Markov E=    -401.8648543     t=   688255.9
Qu     170781 E=     -402.4038638254 steps=  660 RMS= 0.97011E-03 Markov E=    -401.8648543     t=   688258.5
Qu     170782 E=     -402.4141760706 steps=  603 RMS= 0.87977E-03 Markov E=    -402.4038638     t=   688260.7
Qu     170783 E=     -389.5608942660 steps=  648 RMS= 0.97046E-03 Markov E=    -402.4141761     t=   688263.2
Qu     170784 E=     -402.1228965462 steps=  397 RMS= 0.87140E-03 Markov E=    -402.4141761     t=   688264.4
Qu     170785 E=     -402.3995075939 steps=  834 RMS= 0.80220E-03 Markov E=    -402.1228965     t=   688267.8
Qu     170786 E=     -402.1229071538 steps=  428 RMS= 0.98819E-03 Markov E=    -402.3995076     t=   688269.1
Qu     170787 E=     -402.4038881952 steps=  425 RMS= 0.99735E-03 Markov E=    -402.3995076     t=   688270.5
Qu     170788 E=     -391.1637570782 steps= 1056 RMS= 0.82980E-03 Markov E=    -402.4038882     t=   688274.9
Qu     170789 E=     -402.4039148495 steps=  401 RMS= 0.98932E-03 Markov E=    -402.4038882     t=   688276.2
Qu     170790 E=     -402.4039193096 steps=  609 RMS= 0.90573E-03 Markov E=    -402.4039148     t=   688278.5
Qu     170791 E=     -391.7017106176 steps=  511 RMS= 0.98472E-03 Markov E=    -402.4039193     t=   688280.2
Qu     170792 E=     -402.4039042402 steps=  430 RMS= 0.88974E-03 Markov E=    -402.4039193     t=   688281.6
Qu     170793 E=     -402.4039071728 steps=  416 RMS= 0.93144E-03 Markov E=    -402.4039042     t=   688282.9
Qu     170794 E=     -394.3083689767 steps=  640 RMS= 0.94408E-03 Markov E=    -402.4039072     t=   688285.3
Qu     170795 E=     -402.1229101743 steps=  473 RMS= 0.92640E-03 Markov E=    -402.4039072     t=   688286.9
Qu     170796 E=     -404.1091129398 steps=  620 RMS= 0.87620E-03 Markov E=    -402.1229102     t=   688289.3
Qu     170797 E=     -388.0651229686 steps=  921 RMS= 0.93698E-03 Markov E=    -404.1091129     t=   688293.1
Qu     170798 E=     -402.4039253033 steps=  646 RMS= 0.84579E-03 Markov E=    -404.1091129     t=   688295.6
Qu     170799 E=     -393.4882163042 steps=  490 RMS= 0.94871E-03 Markov E=    -404.1091129     t=   688297.2
Qu     170800 E=     -401.1602776099 steps=  302 RMS= 0.77760E-03 Markov E=    -404.1091129     t=   688298.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170801  did not converge
Qu     170801 E=   407369.0327932893 steps= 5917 RMS= 0.74760E-02 Markov E=    -404.1091129     t=   688330.1
Qu     170802 E=     -395.7935891117 steps=  637 RMS= 0.73926E-03 Markov E=    -404.1091129     t=   688332.6
Qu     170803 E=     -409.2425923099 steps=  352 RMS= 0.99274E-03 Markov E=    -404.1091129     t=   688333.6
Qu     170804 E=     -394.5573601723 steps=  687 RMS= 0.93601E-03 Markov E=    -409.2425923     t=   688336.2
Qu     170805 E=     -398.8878719165 steps=  741 RMS= 0.86687E-03 Markov E=    -409.2425923     t=   688339.3
Qu     170806 E=     -405.4773222884 steps=  473 RMS= 0.90321E-03 Markov E=    -409.2425923     t=   688340.8
Qu     170807 E=     -405.4977509409 steps=  441 RMS= 0.85944E-03 Markov E=    -409.2425923     t=   688342.2
Qu     170808 E=     -405.4773161405 steps=  382 RMS= 0.87103E-03 Markov E=    -409.2425923     t=   688343.4
Qu     170809 E=     -405.1666901196 steps=  734 RMS= 0.81755E-03 Markov E=    -409.2425923     t=   688346.3
Qu     170810 E=     -405.4773218237 steps=  429 RMS= 0.98356E-03 Markov E=    -409.2425923     t=   688347.6
Qu     170811 E=     -405.4773445582 steps=  451 RMS= 0.88945E-03 Markov E=    -409.2425923     t=   688349.1
Qu     170812 E=     -397.6903663253 steps=  598 RMS= 0.92541E-03 Markov E=    -409.2425923     t=   688351.3
Qu     170813 E=     -409.2426412197 steps=  453 RMS= 0.90074E-03 Markov E=    -409.2425923     t=   688352.7
Qu     170814 E=     2973.5155340232 steps=  564 RMS= 0.90255E-03 Markov E=    -409.2426412     t=   688354.7
Qu     170815 E=     -409.2426361912 steps=  328 RMS= 0.97968E-03 Markov E=    -409.2426412     t=   688355.6
Qu     170816 E=     -404.9925523247 steps=  637 RMS= 0.78179E-03 Markov E=    -409.2426362     t=   688358.0
WARNING - Quench  170817  did not converge
Qu     170817 E=  4181118.1089027130 steps=10000 RMS=  9.1124     Markov E=    -409.2426362     t=   688412.4
Qu     170818 E=     -405.4773459319 steps=  789 RMS= 0.60014E-03 Markov E=    -409.2426362     t=   688415.7
Qu     170819 E=     -392.3461389912 steps=  696 RMS= 0.97042E-03 Markov E=    -409.2426362     t=   688418.5
Qu     170820 E=     -405.4773252539 steps=  629 RMS= 0.88600E-03 Markov E=    -409.2426362     t=   688420.9
Qu     170821 E=     -388.5361603893 steps= 1054 RMS= 0.75119E-03 Markov E=    -409.2426362     t=   688425.6
Qu     170822 E=     -405.4976281157 steps=  530 RMS= 0.95895E-03 Markov E=    -409.2426362     t=   688427.4
Qu     170823 E=     -401.0106045180 steps=  526 RMS= 0.68962E-03 Markov E=    -409.2426362     t=   688429.3
Qu     170824 E=     -393.8041374309 steps=  462 RMS= 0.96210E-03 Markov E=    -409.2426362     t=   688430.8
Qu     170825 E=     -405.4848442520 steps=  778 RMS= 0.63263E-03 Markov E=    -409.2426362     t=   688433.9
Qu     170826 E=     -395.9054194049 steps=  802 RMS= 0.92571E-03 Markov E=    -409.2426362     t=   688437.3
Qu     170827 E=     -409.2426380886 steps=  332 RMS= 0.98805E-03 Markov E=    -409.2426362     t=   688438.2
Qu     170828 E=     -394.3309254522 steps=  691 RMS= 0.90572E-03 Markov E=    -409.2426381     t=   688440.9
WARNING - Quench  170829  did not converge
Qu     170829 E=   974504.5122529421 steps=10000 RMS=  2.7515     Markov E=    -409.2426381     t=   688496.1
Qu     170830 E=     -405.4773375417 steps=  479 RMS= 0.79228E-03 Markov E=    -409.2426381     t=   688497.7
Qu     170831 E=     -405.4976152294 steps=  655 RMS= 0.81160E-03 Markov E=    -409.2426381     t=   688500.2
Qu     170832 E=     -401.6596907626 steps=  478 RMS= 0.88996E-03 Markov E=    -409.2426381     t=   688501.8
Qu     170833 E=     -394.7748125682 steps=  821 RMS= 0.87824E-03 Markov E=    -409.2426381     t=   688505.1
Qu     170834 E=     -403.8094722357 steps=  612 RMS= 0.85351E-03 Markov E=    -409.2426381     t=   688507.4
Qu     170835 E=     2926.6838670227 steps=  908 RMS= 0.89220E-03 Markov E=    -409.2426381     t=   688511.2
Qu     170836 E=     -405.2983545367 steps=  759 RMS= 0.93173E-03 Markov E=    -409.2426381     t=   688514.2
Qu     170837 E=     -400.8904439539 steps=  521 RMS= 0.97316E-03 Markov E=    -409.2426381     t=   688516.0
Qu     170838 E=     -405.4773369606 steps=  617 RMS= 0.77801E-03 Markov E=    -409.2426381     t=   688518.4
Qu     170839 E=     -388.8618269057 steps=  458 RMS= 0.84985E-03 Markov E=    -409.2426381     t=   688519.9
Qu     170840 E=     -401.7838662027 steps=  485 RMS= 0.97728E-03 Markov E=    -409.2426381     t=   688521.5
Qu     170841 E=     -405.4773448508 steps=  442 RMS= 0.82930E-03 Markov E=    -409.2426381     t=   688522.9
Qu     170842 E=     -392.6783710729 steps= 1073 RMS= 0.56909E-03 Markov E=    -409.2426381     t=   688527.8
Qu     170843 E=     -393.4213972127 steps=  755 RMS= 0.86691E-03 Markov E=    -409.2426381     t=   688530.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170844  did not converge
Qu     170844 E=     2099.3717998265 steps=  994 RMS= 0.70828E-01 Markov E=    -409.2426381     t=   688535.3
Qu     170845 E=     -390.8340336837 steps=  766 RMS= 0.85323E-03 Markov E=    -409.2426381     t=   688538.4
Qu     170846 E=     -409.2426212043 steps=  347 RMS= 0.79049E-03 Markov E=    -409.2426381     t=   688539.3
Qu     170847 E=     -394.0882838420 steps=  748 RMS= 0.97440E-03 Markov E=    -409.2426212     t=   688542.3
Qu     170848 E=     -395.3691248875 steps=  551 RMS= 0.96446E-03 Markov E=    -409.2426212     t=   688544.3
Qu     170849 E=     -405.4773325177 steps=  496 RMS= 0.91053E-03 Markov E=    -409.2426212     t=   688546.0
Qu     170850 E=     -405.5030442596 steps=  985 RMS= 0.77873E-03 Markov E=    -409.2426212     t=   688550.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     170851 E=     -394.3084893321 steps=  591 RMS= 0.73691E-03 Markov E=    -405.5030443     t=   688552.4
Qu     170852 E=     -405.4773902876 steps=  602 RMS= 0.81173E-03 Markov E=    -405.5030443     t=   688554.6
Qu     170853 E=     -405.4773325706 steps=  409 RMS= 0.70901E-03 Markov E=    -405.4773903     t=   688555.9
Qu     170854 E=     -405.4782880303 steps=  706 RMS= 0.75770E-03 Markov E=    -405.4773326     t=   688558.7
Qu     170855 E=     -384.4936824904 steps=  796 RMS= 0.90547E-03 Markov E=    -405.4782880     t=   688561.9
Qu     170856 E=     -394.0130297998 steps=  840 RMS= 0.62067E-03 Markov E=    -405.4782880     t=   688565.4
Qu     170857 E=     -405.4773354029 steps=  428 RMS= 0.75797E-03 Markov E=    -405.4782880     t=   688566.8
Qu     170858 E=     -378.5253576220 steps=  760 RMS= 0.74554E-03 Markov E=    -405.4773354     t=   688569.8
Qu     170859 E=     -405.4773194181 steps=  355 RMS= 0.77282E-03 Markov E=    -405.4773354     t=   688570.8
Qu     170860 E=     -373.9964263817 steps=  703 RMS= 0.66685E-03 Markov E=    -405.4773194     t=   688573.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170861  did not converge
Qu     170861 E=     -394.4681765032 steps=  994 RMS=  14.875     Markov E=    -405.4773194     t=   688577.8
Qu     170862 E=     -396.8361814386 steps=  573 RMS= 0.91945E-03 Markov E=    -405.4773194     t=   688579.9
Qu     170863 E=     -409.2426434606 steps=  503 RMS= 0.99222E-03 Markov E=    -405.4773194     t=   688581.7
Qu     170864 E=     -409.2426270703 steps=  312 RMS= 0.84296E-03 Markov E=    -409.2426435     t=   688582.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170865  did not converge
Qu     170865 E=   407369.4425958236 steps= 5159 RMS= 0.88620E-02 Markov E=    -409.2426271     t=   688610.6
Qu     170866 E=     -405.4773369682 steps=  498 RMS= 0.98115E-03 Markov E=    -409.2426271     t=   688612.3
Qu     170867 E=     -405.4773266394 steps=  512 RMS= 0.81843E-03 Markov E=    -409.2426271     t=   688614.1
Qu     170868 E=     -399.8050236406 steps=  751 RMS= 0.95972E-03 Markov E=    -409.2426271     t=   688617.2
Qu     170869 E=     -405.4773383222 steps=  443 RMS= 0.98268E-03 Markov E=    -409.2426271     t=   688618.6
Qu     170870 E=     -389.2697948887 steps=  564 RMS= 0.83679E-03 Markov E=    -409.2426271     t=   688620.6
Qu     170871 E=     -392.4278842723 steps=  530 RMS= 0.98789E-03 Markov E=    -409.2426271     t=   688622.5
Qu     170872 E=     -409.2426487494 steps=  516 RMS= 0.84397E-03 Markov E=    -409.2426271     t=   688624.3
Qu     170873 E=     -409.2426170057 steps=  314 RMS= 0.86755E-03 Markov E=    -409.2426487     t=   688625.1
Qu     170874 E=     -405.4773732909 steps=  652 RMS= 0.96479E-03 Markov E=    -409.2426170     t=   688627.6
Qu     170875 E=     -398.6067556583 steps=  741 RMS= 0.95383E-03 Markov E=    -409.2426170     t=   688630.6
Qu     170876 E=     -405.2707886993 steps=  374 RMS= 0.67404E-03 Markov E=    -409.2426170     t=   688631.7
Qu     170877 E=     -405.4773369667 steps=  525 RMS= 0.83593E-03 Markov E=    -409.2426170     t=   688633.5
Qu     170878 E=     -409.2426233588 steps=  368 RMS= 0.88052E-03 Markov E=    -409.2426170     t=   688634.5
Qu     170879 E=     -405.4980232978 steps=  566 RMS= 0.99398E-03 Markov E=    -409.2426234     t=   688636.6
Qu     170880 E=     -390.2029645186 steps=  486 RMS= 0.93117E-03 Markov E=    -409.2426234     t=   688638.2
Qu     170881 E=     -405.4976188989 steps=  663 RMS= 0.99790E-03 Markov E=    -409.2426234     t=   688640.8
Qu     170882 E=     -401.3094938767 steps=  847 RMS= 0.98548E-03 Markov E=    -409.2426234     t=   688644.5
Qu     170883 E=     -409.2426355088 steps=  342 RMS= 0.99497E-03 Markov E=    -409.2426234     t=   688645.4
Qu     170884 E=     -405.4773195268 steps=  416 RMS= 0.87321E-03 Markov E=    -409.2426355     t=   688646.7
Qu     170885 E=     -394.8388043080 steps=  731 RMS= 0.99783E-03 Markov E=    -409.2426355     t=   688649.6
Qu     170886 E=     -409.2426388740 steps=  408 RMS= 0.93881E-03 Markov E=    -409.2426355     t=   688650.9
Qu     170887 E=     -398.6438849248 steps=  632 RMS= 0.98500E-03 Markov E=    -409.2426389     t=   688653.3
Qu     170888 E=     -405.5012309025 steps=  815 RMS= 0.94784E-03 Markov E=    -409.2426389     t=   688656.6
Qu     170889 E=     -402.0875622378 steps=  408 RMS= 0.79551E-03 Markov E=    -409.2426389     t=   688657.9
Qu     170890 E=     -405.4773286340 steps=  711 RMS= 0.90998E-03 Markov E=    -409.2426389     t=   688660.8
Qu     170891 E=     -397.5708573318 steps=  691 RMS= 0.96280E-03 Markov E=    -409.2426389     t=   688663.6
Qu     170892 E=     -397.7230536510 steps=  650 RMS= 0.94181E-03 Markov E=    -409.2426389     t=   688666.1
Qu     170893 E=     -395.2128731128 steps=  697 RMS= 0.81207E-03 Markov E=    -409.2426389     t=   688668.8
Qu     170894 E=     -405.4773272134 steps=  490 RMS= 0.63293E-03 Markov E=    -409.2426389     t=   688670.5
Qu     170895 E=     -392.9035373076 steps=  486 RMS= 0.95334E-03 Markov E=    -409.2426389     t=   688672.1
Qu     170896 E=     -405.4773380656 steps=  526 RMS= 0.90095E-03 Markov E=    -409.2426389     t=   688674.0
Qu     170897 E=     -405.4773154349 steps=  342 RMS= 0.91513E-03 Markov E=    -405.4773381     t=   688674.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170898  did not converge
Qu     170898 E=   557869.8701202272 steps= 4953 RMS= 0.14313E-01 Markov E=    -405.4773154     t=   688701.5
Qu     170899 E=     -405.8293743244 steps=  377 RMS= 0.82372E-03 Markov E=    -405.4773154     t=   688702.6
Qu     170900 E=     -405.8294154441 steps=  463 RMS= 0.70604E-03 Markov E=    -405.8293743     t=   688704.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     170901 E=     -394.8540494676 steps=  778 RMS= 0.88104E-03 Markov E=    -405.8294154     t=   688707.4
Qu     170902 E=     -407.4251204902 steps=  381 RMS= 0.87516E-03 Markov E=    -405.8294154     t=   688708.5
Qu     170903 E=     -402.3504141104 steps=  422 RMS= 0.84537E-03 Markov E=    -407.4251205     t=   688709.8
Qu     170904 E=     -394.6160770551 steps=  720 RMS= 0.80347E-03 Markov E=    -407.4251205     t=   688712.7
Qu     170905 E=     -401.8476611746 steps=  432 RMS= 0.94039E-03 Markov E=    -407.4251205     t=   688714.0
Qu     170906 E=     -402.2273427146 steps=  588 RMS= 0.98092E-03 Markov E=    -407.4251205     t=   688716.2
Qu     170907 E=     -407.4251095687 steps=  335 RMS= 0.79015E-03 Markov E=    -407.4251205     t=   688717.1
Qu     170908 E=     -386.9583206218 steps=  823 RMS= 0.44774E-03 Markov E=    -407.4251096     t=   688720.4
Qu     170909 E=     -408.9207426300 steps=  634 RMS= 0.71842E-03 Markov E=    -407.4251096     t=   688722.8
Qu     170910 E=     -405.8489778493 steps=  467 RMS= 0.82766E-03 Markov E=    -408.9207426     t=   688724.3
Qu     170911 E=     -389.6085880537 steps=  544 RMS= 0.92450E-03 Markov E=    -408.9207426     t=   688726.3
Qu     170912 E=     -397.3979645775 steps=  824 RMS= 0.87684E-03 Markov E=    -408.9207426     t=   688729.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170913  did not converge
Qu     170913 E=   407364.8887416117 steps= 6155 RMS= 0.49298E-02 Markov E=    -408.9207426     t=   688763.4
Qu     170914 E=     -408.9207429529 steps=  466 RMS= 0.73199E-03 Markov E=    -408.9207426     t=   688764.9
Qu     170915 E=     -408.9207315279 steps=  414 RMS= 0.91002E-03 Markov E=    -408.9207430     t=   688766.2
Qu     170916 E=     2928.6814569670 steps=  855 RMS= 0.92160E-03 Markov E=    -408.9207315     t=   688769.7
Qu     170917 E=     2102.3653133893 steps=  701 RMS= 0.80272E-03 Markov E=    -408.9207315     t=   688772.5
Qu     170918 E=   147603.4481652573 steps= 3764 RMS= 0.99794E-03 Markov E=    -408.9207315     t=   688792.3
Qu     170919 E=     5751.2081932695 steps=  932 RMS= 0.96861E-03 Markov E=    -408.9207315     t=   688796.3
Qu     170920 E=     -408.9207373091 steps=  505 RMS= 0.93756E-03 Markov E=    -408.9207315     t=   688798.0
Qu     170921 E=     -392.1292476283 steps= 1336 RMS= 0.92538E-03 Markov E=    -408.9207373     t=   688804.3
Qu     170922 E=     -397.2500023692 steps=  537 RMS= 0.97395E-03 Markov E=    -408.9207373     t=   688806.2
Qu     170923 E=     -393.0121618533 steps=  639 RMS= 0.99358E-03 Markov E=    -408.9207373     t=   688808.7
Qu     170924 E=     -408.9207447383 steps=  470 RMS= 0.88930E-03 Markov E=    -408.9207373     t=   688810.2
Qu     170925 E=     -390.2860475012 steps=  698 RMS= 0.77534E-03 Markov E=    -408.9207447     t=   688813.0
Qu     170926 E=     -397.2116195380 steps=  978 RMS= 0.94437E-03 Markov E=    -408.9207447     t=   688817.2
Qu     170927 E=     -408.9207466838 steps=  500 RMS= 0.94936E-03 Markov E=    -408.9207447     t=   688818.9
Qu     170928 E=     -391.3723199454 steps=  874 RMS= 0.95791E-03 Markov E=    -408.9207467     t=   688822.5
Qu     170929 E=     -408.9207393456 steps=  415 RMS= 0.99550E-03 Markov E=    -408.9207467     t=   688823.7
Qu     170930 E=     -405.8293896857 steps=  580 RMS= 0.93975E-03 Markov E=    -408.9207393     t=   688825.9
Qu     170931 E=     -405.8293852932 steps=  495 RMS= 0.99266E-03 Markov E=    -408.9207393     t=   688827.5
Qu     170932 E=     -403.6404566844 steps=  457 RMS= 0.99184E-03 Markov E=    -405.8293853     t=   688829.0
Qu     170933 E=     -405.8294094134 steps=  457 RMS= 0.88744E-03 Markov E=    -405.8293853     t=   688830.5
Qu     170934 E=     -405.8294125045 steps=  386 RMS= 0.99445E-03 Markov E=    -405.8294094     t=   688831.6
Qu     170935 E=     -391.5775756287 steps=  735 RMS= 0.93407E-03 Markov E=    -405.8294125     t=   688834.5
Qu     170936 E=     -405.8294080264 steps=  446 RMS= 0.81060E-03 Markov E=    -405.8294125     t=   688836.0
Qu     170937 E=     2091.0544069589 steps=  787 RMS= 0.49559E-03 Markov E=    -405.8294080     t=   688839.2
Qu     170938 E=     -397.4882640549 steps=  648 RMS= 0.86121E-03 Markov E=    -405.8294080     t=   688841.7
Qu     170939 E=     -399.2849719724 steps=  462 RMS= 0.85433E-03 Markov E=    -405.8294080     t=   688843.1
Qu     170940 E=     -391.4873360225 steps=  484 RMS= 0.93317E-03 Markov E=    -405.8294080     t=   688844.7
Qu     170941 E=     -405.9274124298 steps=  702 RMS= 0.97002E-03 Markov E=    -405.8294080     t=   688847.5
Qu     170942 E=     -402.2960974225 steps=  566 RMS= 0.99320E-03 Markov E=    -405.9274124     t=   688849.5
WARNING - Quench  170943  did not converge
Qu     170943 E= 54475591.7244144900 steps=10000 RMS=  265.53     Markov E=    -405.9274124     t=   688907.9
Qu     170944 E=     -405.4773362968 steps=  485 RMS= 0.88623E-03 Markov E=    -405.9274124     t=   688909.5
Qu     170945 E=     -405.4773298030 steps=  481 RMS= 0.99791E-03 Markov E=    -405.9274124     t=   688911.1
Qu     170946 E=     -400.7482295638 steps=  373 RMS= 0.82024E-03 Markov E=    -405.4773298     t=   688912.2
Qu     170947 E=     -405.4773288001 steps=  377 RMS= 0.75008E-03 Markov E=    -405.4773298     t=   688913.3
Qu     170948 E=     -400.2068130613 steps=  454 RMS= 0.78494E-03 Markov E=    -405.4773288     t=   688914.8
Qu     170949 E=     -405.4772882219 steps=  417 RMS= 0.98780E-03 Markov E=    -405.4773288     t=   688916.1
Qu     170950 E=     -409.2426285904 steps=  677 RMS= 0.92263E-03 Markov E=    -405.4772882     t=   688918.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     170951 E=     -405.4773252630 steps=  415 RMS= 0.89953E-03 Markov E=    -409.2426286     t=   688920.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170952  did not converge
Qu     170952 E=   557879.0030208201 steps= 6269 RMS= 0.90949E-02 Markov E=    -409.2426286     t=   688954.5
Qu     170953 E=     -403.4825473885 steps=  405 RMS= 0.95176E-03 Markov E=    -409.2426286     t=   688955.7
Qu     170954 E=     -394.2942571584 steps=  547 RMS= 0.69622E-03 Markov E=    -403.4825474     t=   688957.7
Qu     170955 E=     -403.6896623543 steps=  373 RMS= 0.95561E-03 Markov E=    -403.4825474     t=   688958.7
Qu     170956 E=     -391.9635201312 steps=  390 RMS= 0.98426E-03 Markov E=    -403.6896624     t=   688959.9
Qu     170957 E=     -399.3927698758 steps=  457 RMS= 0.95292E-03 Markov E=    -403.6896624     t=   688961.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170958  did not converge
Qu     170958 E=  1015615.5325210300 steps= 9267 RMS= 0.15719E-01 Markov E=    -403.6896624     t=   689011.0
Qu     170959 E=     -407.5415952334 steps=  545 RMS= 0.94175E-03 Markov E=    -403.6896624     t=   689012.9
Qu     170960 E=     -403.6896818259 steps=  608 RMS= 0.95877E-03 Markov E=    -407.5415952     t=   689015.3
Qu     170961 E=     -407.5415860025 steps=  413 RMS= 0.94871E-03 Markov E=    -407.5415952     t=   689016.5
Qu     170962 E=     -396.1935742844 steps=  503 RMS= 0.98091E-03 Markov E=    -407.5415860     t=   689018.2
Qu     170963 E=     -392.8310006288 steps=  791 RMS= 0.62374E-03 Markov E=    -407.5415860     t=   689021.5
Qu     170964 E=     -399.3928722003 steps=  705 RMS= 0.96555E-03 Markov E=    -407.5415860     t=   689024.2
Qu     170965 E=     -387.9166268345 steps=  498 RMS= 0.76435E-03 Markov E=    -407.5415860     t=   689025.9
Qu     170966 E=     -399.1810217020 steps=  594 RMS= 0.90250E-03 Markov E=    -407.5415860     t=   689028.1
Qu     170967 E=     -395.7896377168 steps=  348 RMS= 0.95726E-03 Markov E=    -407.5415860     t=   689029.1
Qu     170968 E=     -400.1511060881 steps=  507 RMS= 0.75748E-03 Markov E=    -407.5415860     t=   689030.8
Qu     170969 E=     -399.9763009530 steps=  429 RMS= 0.85471E-03 Markov E=    -407.5415860     t=   689032.1
Qu     170970 E=     -405.8539252066 steps=  456 RMS= 0.95557E-03 Markov E=    -407.5415860     t=   689033.6
Qu     170971 E=     -388.9976313913 steps=  652 RMS= 0.97931E-03 Markov E=    -407.5415860     t=   689036.2
Qu     170972 E=     2536.9863581197 steps=  974 RMS= 0.45636E-03 Markov E=    -407.5415860     t=   689040.3
Qu     170973 E=     -404.9259850432 steps=  609 RMS= 0.74503E-03 Markov E=    -407.5415860     t=   689042.6
Qu     170974 E=     -403.6896833826 steps=  364 RMS= 0.88430E-03 Markov E=    -407.5415860     t=   689043.7
Qu     170975 E=     -393.0398807516 steps=  739 RMS= 0.75555E-03 Markov E=    -407.5415860     t=   689046.7
Qu     170976 E=     -407.5415679465 steps=  346 RMS= 0.86513E-03 Markov E=    -407.5415860     t=   689047.7
Qu     170977 E=     -395.6000381643 steps=  504 RMS= 0.90919E-03 Markov E=    -407.5415679     t=   689049.4
Qu     170978 E=     -394.3919649551 steps= 1161 RMS= 0.99504E-03 Markov E=    -407.5415679     t=   689054.6
Qu     170979 E=     -395.7896448023 steps=  356 RMS= 0.92590E-03 Markov E=    -407.5415679     t=   689055.6
Qu     170980 E=     -407.5415461844 steps=  401 RMS= 0.92070E-03 Markov E=    -407.5415679     t=   689056.8
Qu     170981 E=     -401.8665646892 steps= 1350 RMS= 0.66512E-03 Markov E=    -407.5415462     t=   689063.1
Qu     170982 E=     -403.4211213608 steps=  653 RMS= 0.71406E-03 Markov E=    -407.5415462     t=   689065.7
Qu     170983 E=     -403.6896442796 steps=  495 RMS= 0.96110E-03 Markov E=    -407.5415462     t=   689067.4
Qu     170984 E=     -384.4736289208 steps=  888 RMS= 0.90586E-03 Markov E=    -407.5415462     t=   689071.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170985  did not converge
Qu     170985 E=   418585.5102089078 steps= 5385 RMS= 0.44031E-02 Markov E=    -407.5415462     t=   689100.3
Qu     170986 E=     -403.6896667864 steps=  469 RMS= 0.99070E-03 Markov E=    -407.5415462     t=   689101.9
Qu     170987 E=     -403.6896888298 steps=  487 RMS= 0.91983E-03 Markov E=    -407.5415462     t=   689103.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  170988  did not converge
Qu     170988 E=   406935.1284425553 steps= 4750 RMS= 0.37849E-02 Markov E=    -403.6896888     t=   689129.3
Qu     170989 E=     -407.5416033206 steps= 1180 RMS= 0.80426E-03 Markov E=    -403.6896888     t=   689134.7
Qu     170990 E=     -391.7057538913 steps=  938 RMS= 0.62789E-03 Markov E=    -407.5416033     t=   689138.6
Qu     170991 E=     -399.0876829512 steps=  670 RMS= 0.95200E-03 Markov E=    -407.5416033     t=   689141.3
Qu     170992 E=     -382.1518256693 steps= 1147 RMS= 0.86320E-03 Markov E=    -407.5416033     t=   689146.4
Qu     170993 E=     -391.6682700248 steps=  940 RMS= 0.88007E-03 Markov E=    -407.5416033     t=   689150.4
Qu     170994 E=     -392.8298233273 steps=  722 RMS= 0.89625E-03 Markov E=    -407.5416033     t=   689153.3
Qu     170995 E=     -407.5415918602 steps=  491 RMS= 0.93151E-03 Markov E=    -407.5416033     t=   689154.9
Qu     170996 E=     -399.0876924089 steps=  490 RMS= 0.69241E-03 Markov E=    -407.5415919     t=   689156.6
Qu     170997 E=     -385.4462266681 steps=  936 RMS= 0.70436E-03 Markov E=    -407.5415919     t=   689160.6
Qu     170998 E=     -385.6940179743 steps=  641 RMS= 0.92689E-03 Markov E=    -407.5415919     t=   689163.1
Qu     170999 E=     -392.4816584994 steps=  654 RMS= 0.69612E-03 Markov E=    -407.5415919     t=   689165.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171000  did not converge
Qu     171000 E=   557876.3928393384 steps= 8135 RMS= 0.17248E-01 Markov E=    -407.5415919     t=   689210.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     171001 E=     -389.3626607973 steps=  619 RMS= 0.75066E-03 Markov E=    -407.5415919     t=   689212.7
Qu     171002 E=     -388.3601733170 steps=  669 RMS= 0.89932E-03 Markov E=    -407.5415919     t=   689215.2
Qu     171003 E=     -407.5415750334 steps=  408 RMS= 0.99838E-03 Markov E=    -407.5415919     t=   689216.5
Qu     171004 E=     -399.0876961391 steps=  598 RMS= 0.98395E-03 Markov E=    -407.5415750     t=   689218.7
Qu     171005 E=     -407.5415757287 steps=  332 RMS= 0.87095E-03 Markov E=    -407.5415750     t=   689219.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171006  did not converge
Qu     171006 E=   609773.8567803091 steps= 6276 RMS= 0.15851E-01 Markov E=    -407.5415757     t=   689254.3
Qu     171007 E=     -392.2258332643 steps=  685 RMS= 0.86153E-03 Markov E=    -407.5415757     t=   689257.0
Qu     171008 E=     -398.2422805708 steps=  468 RMS= 0.92194E-03 Markov E=    -407.5415757     t=   689258.5
Qu     171009 E=     -382.9413485733 steps=  750 RMS= 0.95411E-03 Markov E=    -407.5415757     t=   689261.5
Qu     171010 E=     -382.0027498119 steps=  776 RMS= 0.89547E-03 Markov E=    -407.5415757     t=   689264.7
Qu     171011 E=     -403.6896830795 steps=  724 RMS= 0.76784E-03 Markov E=    -407.5415757     t=   689267.8
Qu     171012 E=     -407.5415621314 steps=  326 RMS= 0.93668E-03 Markov E=    -407.5415757     t=   689268.7
WARNING - Quench  171013  did not converge
Qu     171013 E=  1014863.9359965140 steps=10000 RMS= 0.94506     Markov E=    -407.5415621     t=   689323.8
Qu     171014 E=     -394.1290620517 steps=  867 RMS= 0.78997E-03 Markov E=    -407.5415621     t=   689327.4
Qu     171015 E=     -393.0398034447 steps=  677 RMS= 0.94180E-03 Markov E=    -407.5415621     t=   689330.0
Qu     171016 E=     -394.6178315023 steps=  527 RMS= 0.91413E-03 Markov E=    -407.5415621     t=   689331.8
Qu     171017 E=     -387.3964496119 steps= 1256 RMS= 0.89790E-03 Markov E=    -407.5415621     t=   689337.5
Qu     171018 E=     -397.9055435612 steps=  618 RMS= 0.97692E-03 Markov E=    -407.5415621     t=   689339.9
Qu     171019 E=     -396.2157078293 steps=  413 RMS= 0.98309E-03 Markov E=    -407.5415621     t=   689341.1
Qu     171020 E=     -385.4471171042 steps=  633 RMS= 0.97627E-03 Markov E=    -407.5415621     t=   689343.5
Qu     171021 E=     -390.7200389011 steps=  849 RMS= 0.73921E-03 Markov E=    -407.5415621     t=   689347.1
Qu     171022 E=     -401.8666919618 steps= 1139 RMS= 0.75098E-03 Markov E=    -407.5415621     t=   689352.1
Qu     171023 E=     -388.1834249917 steps=  799 RMS= 0.93874E-03 Markov E=    -407.5415621     t=   689355.4
Qu     171024 E=     -402.1861154036 steps=  722 RMS= 0.99099E-03 Markov E=    -407.5415621     t=   689358.3
Qu     171025 E=     -402.1861322512 steps=  336 RMS= 0.96400E-03 Markov E=    -402.1861154     t=   689359.3
Qu     171026 E=     -396.4196154905 steps=  559 RMS= 0.85003E-03 Markov E=    -402.1861323     t=   689361.3
Qu     171027 E=     -402.1861574584 steps=  520 RMS= 0.76779E-03 Markov E=    -402.1861323     t=   689363.1
Qu     171028 E=     -400.4997689883 steps=  702 RMS= 0.61719E-03 Markov E=    -402.1861575     t=   689365.9
Qu     171029 E=     -395.1134129454 steps=  713 RMS= 0.95981E-03 Markov E=    -402.1861575     t=   689368.8
Qu     171030 E=     -402.1861355822 steps=  365 RMS= 0.99420E-03 Markov E=    -402.1861575     t=   689369.8
Qu     171031 E=     -389.6521303997 steps= 1103 RMS= 0.93257E-03 Markov E=    -402.1861356     t=   689374.7
Qu     171032 E=   149978.3428130410 steps= 5041 RMS= 0.95589E-03 Markov E=    -402.1861356     t=   689401.6
Qu     171033 E=     -382.8818267600 steps=  620 RMS= 0.89103E-03 Markov E=    -402.1861356     t=   689404.0
Qu     171034 E=     -381.8432950504 steps=  644 RMS= 0.95636E-03 Markov E=    -402.1861356     t=   689406.5
Qu     171035 E=     -387.1078737307 steps=  767 RMS= 0.66500E-03 Markov E=    -402.1861356     t=   689409.6
Qu     171036 E=     -399.2523724530 steps=  702 RMS= 0.80900E-03 Markov E=    -402.1861356     t=   689412.4
Qu     171037 E=     -369.4854520304 steps=  882 RMS= 0.34564E-03 Markov E=    -402.1861356     t=   689416.2
Qu     171038 E=     -392.2920076731 steps=  353 RMS= 0.98365E-03 Markov E=    -402.1861356     t=   689417.2
Qu     171039 E=     -399.1806105393 steps=  734 RMS= 0.47888E-03 Markov E=    -402.1861356     t=   689420.1
Qu     171040 E=     -392.2921147268 steps=  478 RMS= 0.89754E-03 Markov E=    -402.1861356     t=   689421.7
Qu     171041 E=     -392.1849047379 steps= 1028 RMS= 0.73152E-03 Markov E=    -402.1861356     t=   689426.1
Qu     171042 E=     -396.4670159883 steps=  623 RMS= 0.99325E-03 Markov E=    -402.1861356     t=   689428.4
Qu     171043 E=     -387.2347113554 steps=  534 RMS= 0.82153E-03 Markov E=    -396.4670160     t=   689430.2
Qu     171044 E=     -392.0637807120 steps=  775 RMS= 0.79031E-03 Markov E=    -396.4670160     t=   689433.4
Qu     171045 E=     -387.2347156550 steps=  563 RMS= 0.98372E-03 Markov E=    -396.4670160     t=   689435.4
Qu     171046 E=     -402.1861367287 steps=  377 RMS= 0.98702E-03 Markov E=    -396.4670160     t=   689436.5
Qu     171047 E=     -399.1714309004 steps=  620 RMS= 0.93378E-03 Markov E=    -402.1861367     t=   689438.9
Qu     171048 E=     -395.9164173741 steps=  710 RMS= 0.71965E-03 Markov E=    -402.1861367     t=   689441.7
Qu     171049 E=     -383.8633178271 steps=  668 RMS= 0.93994E-03 Markov E=    -402.1861367     t=   689444.3
Qu     171050 E=     -396.4656507617 steps=  481 RMS= 0.84750E-03 Markov E=    -402.1861367     t=   689445.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     171051 E=     -394.1212220965 steps=  452 RMS= 0.94082E-03 Markov E=    -402.1861367     t=   689447.4
Qu     171052 E=     -396.4656054189 steps=  471 RMS= 0.95324E-03 Markov E=    -402.1861367     t=   689449.0
Qu     171053 E=     -396.4656538108 steps=  444 RMS= 0.96932E-03 Markov E=    -402.1861367     t=   689450.4
Qu     171054 E=     -402.1861515118 steps=  451 RMS= 0.73161E-03 Markov E=    -402.1861367     t=   689451.9
Qu     171055 E=     -396.6526085318 steps=  555 RMS= 0.82190E-03 Markov E=    -402.1861515     t=   689453.9
Qu     171056 E=     -392.8009025622 steps= 1104 RMS= 0.70450E-03 Markov E=    -402.1861515     t=   689458.9
Qu     171057 E=     -388.6561560072 steps= 1117 RMS= 0.86462E-03 Markov E=    -402.1861515     t=   689463.8
Qu     171058 E=     -392.2920640551 steps=  385 RMS= 0.85802E-03 Markov E=    -402.1861515     t=   689465.0
Qu     171059 E=     -402.1861333937 steps=  329 RMS= 0.91244E-03 Markov E=    -402.1861515     t=   689465.9
Qu     171060 E=     -396.4656501581 steps=  564 RMS= 0.77499E-03 Markov E=    -402.1861334     t=   689468.0
Qu     171061 E=     -383.2435811157 steps=  753 RMS= 0.91660E-03 Markov E=    -402.1861334     t=   689471.1
Qu     171062 E=     -402.1861534939 steps=  333 RMS= 0.74755E-03 Markov E=    -402.1861334     t=   689472.0
Qu     171063 E=     -389.2989681748 steps=  706 RMS= 0.96387E-03 Markov E=    -402.1861535     t=   689474.8
Qu     171064 E=     -381.7554755174 steps=  856 RMS= 0.49399E-03 Markov E=    -402.1861535     t=   689478.5
Qu     171065 E=     -402.1861537315 steps=  622 RMS= 0.60691E-03 Markov E=    -402.1861535     t=   689480.8
Qu     171066 E=     -393.6052584711 steps=  591 RMS= 0.77648E-03 Markov E=    -402.1861537     t=   689483.0
Qu     171067 E=     -396.4656715811 steps=  703 RMS= 0.82751E-03 Markov E=    -402.1861537     t=   689485.9
Qu     171068 E=     -402.1861150962 steps=  446 RMS= 0.90236E-03 Markov E=    -402.1861537     t=   689487.3
Qu     171069 E=     -392.2921104684 steps=  399 RMS= 0.92371E-03 Markov E=    -402.1861151     t=   689488.5
Qu     171070 E=     -392.3520273141 steps=  365 RMS= 0.83603E-03 Markov E=    -402.1861151     t=   689489.5
Qu     171071 E=     2968.2107791187 steps=  747 RMS= 0.92254E-03 Markov E=    -402.1861151     t=   689492.6
Qu     171072 E=     -402.1861359751 steps=  356 RMS= 0.68708E-03 Markov E=    -402.1861151     t=   689493.7
Qu     171073 E=     -400.9846411980 steps=  650 RMS= 0.99476E-03 Markov E=    -402.1861360     t=   689496.2
Qu     171074 E=     -392.0764101134 steps=  766 RMS= 0.94465E-03 Markov E=    -402.1861360     t=   689499.3
Qu     171075 E=     -396.4656727851 steps=  535 RMS= 0.66813E-03 Markov E=    -402.1861360     t=   689501.2
Qu     171076 E=     -401.6558825860 steps=  558 RMS= 0.95897E-03 Markov E=    -402.1861360     t=   689503.2
Qu     171077 E=     -390.5710060487 steps=  649 RMS= 0.79230E-03 Markov E=    -401.6558826     t=   689505.7
Qu     171078 E=     -401.6558873507 steps=  341 RMS= 0.99190E-03 Markov E=    -401.6558826     t=   689506.7
Qu     171079 E=     -401.6558987221 steps=  408 RMS= 0.59264E-03 Markov E=    -401.6558874     t=   689507.9
Qu     171080 E=     -399.2610432381 steps=  464 RMS= 0.89242E-03 Markov E=    -401.6558987     t=   689509.4
Qu     171081 E=     -399.2610510766 steps=  401 RMS= 0.95264E-03 Markov E=    -399.2610432     t=   689510.7
Qu     171082 E=     -401.6558937199 steps=  427 RMS= 0.98978E-03 Markov E=    -399.2610511     t=   689512.0
Qu     171083 E=     -399.2609895528 steps=  299 RMS= 0.87446E-03 Markov E=    -401.6558937     t=   689512.8
Qu     171084 E=     -399.2610832356 steps=  447 RMS= 0.81962E-03 Markov E=    -399.2609896     t=   689514.2
Qu     171085 E=     -401.6558824688 steps=  521 RMS= 0.98244E-03 Markov E=    -399.2610832     t=   689516.0
WARNING - Quench  171086  did not converge
Qu     171086 E=  1644859.3071298840 steps=10000 RMS= 0.27361     Markov E=    -401.6558825     t=   689571.0
Qu     171087 E=     -404.1593711742 steps= 1020 RMS= 0.70109E-03 Markov E=    -401.6558825     t=   689575.5
Qu     171088 E=     -407.9264547168 steps=  473 RMS= 0.95265E-03 Markov E=    -404.1593712     t=   689577.1
Qu     171089 E=     -390.5531050207 steps=  750 RMS= 0.94828E-03 Markov E=    -407.9264547     t=   689580.1
Qu     171090 E=     -393.4544479234 steps=  490 RMS= 0.99406E-03 Markov E=    -407.9264547     t=   689581.8
Qu     171091 E=     -404.1593504653 steps=  570 RMS= 0.95792E-03 Markov E=    -407.9264547     t=   689584.0
Qu     171092 E=     -396.9888737000 steps=  439 RMS= 0.99246E-03 Markov E=    -407.9264547     t=   689585.3
Qu     171093 E=     -400.1734001618 steps=  551 RMS= 0.93394E-03 Markov E=    -407.9264547     t=   689587.3
Qu     171094 E=     -404.8723967944 steps=  488 RMS= 0.91086E-03 Markov E=    -407.9264547     t=   689589.0
Qu     171095 E=     -389.4314882638 steps=  582 RMS= 0.93598E-03 Markov E=    -407.9264547     t=   689591.1
Qu     171096 E=     -400.1734013688 steps=  611 RMS= 0.93231E-03 Markov E=    -407.9264547     t=   689593.4
Qu     171097 E=     3284.5621604304 steps= 1273 RMS= 0.87136E-03 Markov E=    -407.9264547     t=   689599.2
Qu     171098 E=     -400.1733777652 steps=  533 RMS= 0.91866E-03 Markov E=    -407.9264547     t=   689601.1
Qu     171099 E=     -387.6721494726 steps=  641 RMS= 0.85704E-03 Markov E=    -407.9264547     t=   689603.6
Qu     171100 E=     -407.9102481046 steps=  451 RMS= 0.87993E-03 Markov E=    -407.9264547     t=   689605.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     171101 E=     3268.8325015932 steps=  575 RMS= 0.74647E-03 Markov E=    -407.9102481     t=   689607.2
Qu     171102 E=     -408.5991491597 steps=  422 RMS= 0.88135E-03 Markov E=    -407.9102481     t=   689608.5
Qu     171103 E=     -377.6542445407 steps=  717 RMS= 0.89087E-03 Markov E=    -408.5991492     t=   689611.2
Qu     171104 E=     -398.7219211514 steps=  803 RMS= 0.91377E-03 Markov E=    -408.5991492     t=   689614.6
Qu     171105 E=     -403.6896769095 steps=  397 RMS= 0.82414E-03 Markov E=    -408.5991492     t=   689615.8
Qu     171106 E=     -402.2336213247 steps= 1035 RMS= 0.88181E-03 Markov E=    -408.5991492     t=   689620.3
Qu     171107 E=     -399.5175880537 steps=  417 RMS= 0.89664E-03 Markov E=    -408.5991492     t=   689621.6
Qu     171108 E=   147611.1625068150 steps= 3948 RMS= 0.94813E-03 Markov E=    -408.5991492     t=   689642.3
Qu     171109 E=     -397.3950402657 steps=  671 RMS= 0.85719E-03 Markov E=    -408.5991492     t=   689644.9
Qu     171110 E=     -399.5175672998 steps=  674 RMS= 0.93849E-03 Markov E=    -408.5991492     t=   689647.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171111  did not converge
Qu     171111 E=   418577.7970304785 steps= 4134 RMS= 0.64877E-02 Markov E=    -408.5991492     t=   689669.8
Qu     171112 E=     -391.9607898130 steps=  755 RMS= 0.73997E-03 Markov E=    -408.5991492     t=   689672.9
Qu     171113 E=     -399.2734402294 steps=  566 RMS= 0.75920E-03 Markov E=    -408.5991492     t=   689674.6
Qu     171114 E=     -399.2591525625 steps=  701 RMS= 0.72256E-03 Markov E=    -408.5991492     t=   689677.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171115  did not converge
Qu     171115 E=   414868.5800600811 steps= 8714 RMS= 0.59054E-02 Markov E=    -408.5991492     t=   689716.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171116  did not converge
Qu     171116 E=     -397.5762706414 steps=  991 RMS= 0.19834E-01 Markov E=    -408.5991492     t=   689719.7
Qu     171117 E=     -399.5175067997 steps=  675 RMS= 0.93124E-03 Markov E=    -408.5991492     t=   689722.0
Qu     171118 E=     -399.5543391086 steps=  767 RMS= 0.98275E-03 Markov E=    -408.5991492     t=   689724.6
Qu     171119 E=     -392.7320373521 steps=  667 RMS= 0.87647E-03 Markov E=    -408.5991492     t=   689726.8
Qu     171120 E=     -408.5991454062 steps=  519 RMS= 0.97831E-03 Markov E=    -408.5991492     t=   689728.3
Qu     171121 E=     -399.3630317069 steps=  362 RMS= 0.94726E-03 Markov E=    -408.5991454     t=   689729.3
Qu     171122 E=     -399.2588283284 steps=  689 RMS= 0.84660E-03 Markov E=    -408.5991454     t=   689731.6
Qu     171123 E=     -396.9549498904 steps=  820 RMS= 0.99511E-03 Markov E=    -408.5991454     t=   689734.4
Qu     171124 E=     -396.9549532575 steps=  755 RMS= 0.96609E-03 Markov E=    -408.5991454     t=   689737.0
Qu     171125 E=     -380.0966185724 steps=  681 RMS= 0.90430E-03 Markov E=    -408.5991454     t=   689739.2
Qu     171126 E=     -399.4997064201 steps=  675 RMS= 0.93316E-03 Markov E=    -408.5991454     t=   689741.5
Qu     171127 E=     -396.9548805498 steps=  707 RMS= 0.99992E-03 Markov E=    -408.5991454     t=   689743.8
Qu     171128 E=     -403.9630503452 steps=  668 RMS= 0.90934E-03 Markov E=    -408.5991454     t=   689746.0
Qu     171129 E=     -399.3929632880 steps=  693 RMS= 0.79004E-03 Markov E=    -408.5991454     t=   689748.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171130  did not converge
Qu     171130 E=   418586.6524815349 steps= 5285 RMS= 0.77514E-02 Markov E=    -408.5991454     t=   689772.1
Qu     171131 E=     -399.3928232391 steps=  648 RMS= 0.89644E-03 Markov E=    -408.5991454     t=   689774.2
Qu     171132 E=     -404.6338787724 steps=  483 RMS= 0.98039E-03 Markov E=    -408.5991454     t=   689775.6
Qu     171133 E=     -408.5990891953 steps=  375 RMS= 0.87851E-03 Markov E=    -408.5991454     t=   689776.6
Qu     171134 E=     -388.3209540320 steps=  899 RMS= 0.79161E-03 Markov E=    -408.5990892     t=   689779.7
Qu     171135 E=     -376.7612208426 steps=  786 RMS= 0.97798E-03 Markov E=    -408.5990892     t=   689782.3
Qu     171136 E=     -403.6896871581 steps=  405 RMS= 0.87804E-03 Markov E=    -408.5990892     t=   689783.4
Qu     171137 E=     -391.3138323396 steps=  609 RMS= 0.96213E-03 Markov E=    -408.5990892     t=   689785.4
Qu     171138 E=     -403.9722059783 steps=  432 RMS= 0.99721E-03 Markov E=    -408.5990892     t=   689786.6
Qu     171139 E=     -393.4832445463 steps=  531 RMS= 0.86574E-03 Markov E=    -408.5990892     t=   689788.3
Qu     171140 E=     -408.5991479065 steps=  428 RMS= 0.82936E-03 Markov E=    -408.5990892     t=   689789.4
Qu     171141 E=     -400.2205948119 steps=  589 RMS= 0.97040E-03 Markov E=    -408.5991479     t=   689791.3
Qu     171142 E=     -399.3927178598 steps=  766 RMS= 0.84491E-03 Markov E=    -408.5991479     t=   689793.9
Qu     171143 E=     -407.9102636570 steps=  597 RMS= 0.98790E-03 Markov E=    -408.5991479     t=   689795.9
Qu     171144 E=     -403.9722204951 steps=  521 RMS= 0.77416E-03 Markov E=    -408.5991479     t=   689797.5
Qu     171145 E=     -396.1937412032 steps=  452 RMS= 0.96747E-03 Markov E=    -408.5991479     t=   689798.8
Qu     171146 E=     2975.8981888896 steps=  814 RMS= 0.95973E-03 Markov E=    -408.5991479     t=   689801.5
Qu     171147 E=     -392.4269699240 steps=  827 RMS= 0.96210E-03 Markov E=    -408.5991479     t=   689804.5
Qu     171148 E=     -391.5624779440 steps=  566 RMS= 0.98100E-03 Markov E=    -408.5991479     t=   689806.2
WARNING - Quench  171149  did not converge
Qu     171149 E=  1014866.4013127510 steps=10000 RMS=  1.9307     Markov E=    -408.5991479     t=   689850.6
Qu     171150 E=     -408.4886867331 steps=  418 RMS= 0.82317E-03 Markov E=    -408.5991479     t=   689851.8
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     171151 E=     -408.7740663179 steps=  639 RMS= 0.80179E-03 Markov E=    -408.4886867     t=   689853.9
Qu     171152 E=     -404.8298163849 steps=  931 RMS= 0.97036E-03 Markov E=    -408.7740663     t=   689857.2
Qu     171153 E=     -393.3633747826 steps=  683 RMS= 0.91659E-03 Markov E=    -408.7740663     t=   689859.5
Qu     171154 E=     -395.6680319447 steps=  889 RMS= 0.90510E-03 Markov E=    -408.7740663     t=   689862.6
Qu     171155 E=     -405.0509407498 steps=  675 RMS= 0.94325E-03 Markov E=    -408.7740663     t=   689864.8
Qu     171156 E=     -396.5223519805 steps=  659 RMS= 0.90662E-03 Markov E=    -408.7740663     t=   689867.0
Qu     171157 E=     -394.7079840793 steps=  741 RMS= 0.84512E-03 Markov E=    -408.7740663     t=   689869.5
Qu     171158 E=     -390.1201173869 steps=  531 RMS= 0.89873E-03 Markov E=    -408.7740663     t=   689871.0
Qu     171159 E=     -392.5023266093 steps=  484 RMS= 0.93150E-03 Markov E=    -408.7740663     t=   689872.5
Qu     171160 E=     -382.3643259016 steps=  871 RMS= 0.98116E-03 Markov E=    -408.7740663     t=   689875.3
Qu     171161 E=     -397.7173361981 steps=  414 RMS= 0.91565E-03 Markov E=    -408.7740663     t=   689876.5
Qu     171162 E=     -404.6616465289 steps=  345 RMS= 0.96403E-03 Markov E=    -408.7740663     t=   689877.4
Qu     171163 E=     -397.2673820591 steps=  790 RMS= 0.74301E-03 Markov E=    -408.7740663     t=   689880.1
Qu     171164 E=     -397.7173378725 steps=  395 RMS= 0.97905E-03 Markov E=    -408.7740663     t=   689881.2
Qu     171165 E=     -395.9928099348 steps=  507 RMS= 0.88903E-03 Markov E=    -408.7740663     t=   689882.8
Qu     171166 E=     -398.5289266233 steps=  436 RMS= 0.95367E-03 Markov E=    -408.7740663     t=   689884.0
Qu     171167 E=     -408.7740202865 steps=  341 RMS= 0.95857E-03 Markov E=    -408.7740663     t=   689884.9
Qu     171168 E=     -388.2310971529 steps=  750 RMS= 0.73832E-03 Markov E=    -408.7740203     t=   689887.5
Qu     171169 E=     -401.0944196578 steps=  722 RMS= 0.71320E-03 Markov E=    -408.7740203     t=   689889.9
Qu     171170 E=     -396.3029263996 steps=  526 RMS= 0.88911E-03 Markov E=    -408.7740203     t=   689891.6
Qu     171171 E=     -408.7740675420 steps=  617 RMS= 0.82306E-03 Markov E=    -408.7740203     t=   689893.6
Qu     171172 E=     -397.7173395865 steps=  389 RMS= 0.89434E-03 Markov E=    -408.7740675     t=   689894.7
Qu     171173 E=     -404.6616657804 steps=  460 RMS= 0.83373E-03 Markov E=    -408.7740675     t=   689896.0
Qu     171174 E=     -387.2048518733 steps=  573 RMS= 0.71857E-03 Markov E=    -408.7740675     t=   689897.8
Qu     171175 E=     -403.6859049375 steps=  782 RMS= 0.91694E-03 Markov E=    -408.7740675     t=   689900.5
Qu     171176 E=     -405.0531013770 steps=  808 RMS= 0.69354E-03 Markov E=    -408.7740675     t=   689903.3
Qu     171177 E=     -397.7173395723 steps=  379 RMS= 0.92513E-03 Markov E=    -408.7740675     t=   689904.4
Qu     171178 E=     -408.7740412613 steps=  493 RMS= 0.97923E-03 Markov E=    -408.7740675     t=   689905.8
Qu     171179 E=     -405.0677552311 steps=  592 RMS= 0.83722E-03 Markov E=    -408.7740413     t=   689907.7
Qu     171180 E=     -402.8181056827 steps=  527 RMS= 0.98083E-03 Markov E=    -408.7740413     t=   689909.4
Qu     171181 E=     -407.3053744463 steps=  455 RMS= 0.68728E-03 Markov E=    -408.7740413     t=   689910.7
Qu     171182 E=     -387.2051740435 steps=  699 RMS= 0.98903E-03 Markov E=    -408.7740413     t=   689913.0
Qu     171183 E=     -408.7740650228 steps=  476 RMS= 0.97365E-03 Markov E=    -408.7740413     t=   689914.4
Qu     171184 E=     -399.9947317652 steps=  481 RMS= 0.97924E-03 Markov E=    -408.7740650     t=   689915.8
Qu     171185 E=     -405.0509078987 steps=  392 RMS= 0.90931E-03 Markov E=    -408.7740650     t=   689916.9
Qu     171186 E=     -408.7740522211 steps=  491 RMS= 0.86517E-03 Markov E=    -408.7740650     t=   689918.4
Qu     171187 E=     -398.5261485207 steps=  464 RMS= 0.93692E-03 Markov E=    -408.7740522     t=   689919.8
Qu     171188 E=     -405.0509216163 steps=  424 RMS= 0.70597E-03 Markov E=    -408.7740522     t=   689920.9
Qu     171189 E=     -398.5288904448 steps=  493 RMS= 0.94728E-03 Markov E=    -408.7740522     t=   689922.4
Qu     171190 E=     -403.1463589499 steps=  606 RMS= 0.69897E-03 Markov E=    -408.7740522     t=   689924.4
Qu     171191 E=     -408.7740467980 steps=  435 RMS= 0.80696E-03 Markov E=    -408.7740522     t=   689925.7
Qu     171192 E=     -397.7173160618 steps=  688 RMS= 0.91897E-03 Markov E=    -408.7740468     t=   689928.0
Qu     171193 E=     -408.7740277574 steps=  413 RMS= 0.87126E-03 Markov E=    -408.7740468     t=   689929.1
Qu     171194 E=     -408.4887021416 steps=  331 RMS= 0.92544E-03 Markov E=    -408.7740278     t=   689930.0
Qu     171195 E=     -399.8709636857 steps=  764 RMS= 0.98779E-03 Markov E=    -408.7740278     t=   689932.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171196  did not converge
Qu     171196 E=     -392.3811141068 steps=  986 RMS=  39536.     Markov E=    -408.7740278     t=   689936.1
Qu     171197 E=     -404.0276239947 steps=  800 RMS= 0.98973E-03 Markov E=    -408.7740278     t=   689938.9
Qu     171198 E=     -408.7740526262 steps=  442 RMS= 0.78997E-03 Markov E=    -408.7740278     t=   689940.1
Qu     171199 E=     -389.8047372344 steps=  474 RMS= 0.95165E-03 Markov E=    -408.7740526     t=   689941.5
Qu     171200 E=     -392.7608206894 steps=  770 RMS= 0.79056E-03 Markov E=    -408.7740526     t=   689944.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     171201 E=     -405.0509449184 steps=  475 RMS= 0.89699E-03 Markov E=    -408.7740526     t=   689945.6
Qu     171202 E=     -404.6616483071 steps=  614 RMS= 0.95466E-03 Markov E=    -408.7740526     t=   689947.6
Qu     171203 E=     -404.6616694160 steps=  642 RMS= 0.95358E-03 Markov E=    -404.6616483     t=   689949.8
Qu     171204 E=     -405.0557496220 steps=  480 RMS= 0.64490E-03 Markov E=    -404.6616694     t=   689951.2
Qu     171205 E=     -405.0508877600 steps=  384 RMS= 0.99918E-03 Markov E=    -405.0557496     t=   689952.2
Qu     171206 E=     -405.0509277650 steps=  542 RMS= 0.94334E-03 Markov E=    -405.0508878     t=   689953.9
Qu     171207 E=     -405.0509367298 steps=  534 RMS= 0.86785E-03 Markov E=    -405.0509278     t=   689955.6
Qu     171208 E=     -405.0508670990 steps=  363 RMS= 0.96008E-03 Markov E=    -405.0509367     t=   689956.5
Qu     171209 E=     -389.8749518061 steps=  463 RMS= 0.95207E-03 Markov E=    -405.0508671     t=   689957.9
Qu     171210 E=     -404.2255353557 steps=  786 RMS= 0.83727E-03 Markov E=    -405.0508671     t=   689960.6
Qu     171211 E=     -404.1669658231 steps=  322 RMS= 0.94162E-03 Markov E=    -404.2255354     t=   689961.4
Qu     171212 E=     -404.1669718923 steps=  407 RMS= 0.70726E-03 Markov E=    -404.1669658     t=   689962.6
Qu     171213 E=     -404.1669237879 steps=  593 RMS= 0.99425E-03 Markov E=    -404.1669719     t=   689964.5
Qu     171214 E=     -404.1669489658 steps=  347 RMS= 0.89990E-03 Markov E=    -404.1669238     t=   689965.4
Qu     171215 E=     -404.1669543766 steps=  488 RMS= 0.95493E-03 Markov E=    -404.1669490     t=   689966.9
Qu     171216 E=     -392.6657849446 steps=  453 RMS= 0.97959E-03 Markov E=    -404.1669544     t=   689968.2
Qu     171217 E=     -403.4953552298 steps=  466 RMS= 0.90500E-03 Markov E=    -404.1669544     t=   689969.6
Qu     171218 E=     -404.1669531991 steps=  489 RMS= 0.92359E-03 Markov E=    -404.1669544     t=   689971.1
Qu     171219 E=     -404.1813801197 steps=  849 RMS= 0.84905E-03 Markov E=    -404.1669532     t=   689974.0
Qu     171220 E=     -396.3392128363 steps=  457 RMS= 0.82340E-03 Markov E=    -404.1813801     t=   689975.3
Qu     171221 E=     -396.2164294956 steps=  858 RMS= 0.60572E-03 Markov E=    -404.1813801     t=   689978.4
Qu     171222 E=     -404.1669747276 steps=  612 RMS= 0.69124E-03 Markov E=    -404.1813801     t=   689980.4
Qu     171223 E=     -407.5154422901 steps=  409 RMS= 0.96487E-03 Markov E=    -404.1669747     t=   689981.6
Qu     171224 E=     -386.7762602241 steps=  675 RMS= 0.51858E-03 Markov E=    -407.5154423     t=   689983.8
Qu     171225 E=     -407.5154367476 steps=  592 RMS= 0.73148E-03 Markov E=    -407.5154423     t=   689985.8
Qu     171226 E=     -404.1705510148 steps=  600 RMS= 0.78437E-03 Markov E=    -407.5154367     t=   689987.7
Qu     171227 E=     -404.1669544813 steps=  576 RMS= 0.98008E-03 Markov E=    -407.5154367     t=   689989.6
Qu     171228 E=     -393.7801508602 steps=  472 RMS= 0.87646E-03 Markov E=    -407.5154367     t=   689990.9
Qu     171229 E=     -400.9425344755 steps=  434 RMS= 0.79170E-03 Markov E=    -407.5154367     t=   689992.2
Qu     171230 E=     -404.1669645608 steps=  448 RMS= 0.94990E-03 Markov E=    -407.5154367     t=   689993.5
Qu     171231 E=     -407.4299109816 steps=  523 RMS= 0.95626E-03 Markov E=    -404.1669646     t=   689995.1
Qu     171232 E=     -407.4299055230 steps=  418 RMS= 0.69173E-03 Markov E=    -407.4299110     t=   689996.2
WARNING - Quench  171233  did not converge
Qu     171233 E=  1644858.5373517320 steps=10000 RMS=  1.6637     Markov E=    -407.4299055     t=   690041.1
Qu     171234 E=     -407.4281930989 steps=  743 RMS= 0.96419E-03 Markov E=    -407.4299055     t=   690043.7
Qu     171235 E=     -407.4298704418 steps=  318 RMS= 0.79662E-03 Markov E=    -407.4281931     t=   690044.5
Qu     171236 E=     -407.4298910113 steps=  444 RMS= 0.96278E-03 Markov E=    -407.4298704     t=   690045.8
Qu     171237 E=     -397.6602142996 steps=  621 RMS= 0.91011E-03 Markov E=    -407.4298910     t=   690047.8
Qu     171238 E=     -394.3723478501 steps=  369 RMS= 0.78948E-03 Markov E=    -407.4298910     t=   690048.8
Qu     171239 E=     -407.4299002946 steps=  422 RMS= 0.88128E-03 Markov E=    -407.4298910     t=   690050.0
Qu     171240 E=     -406.3970649920 steps=  549 RMS= 0.95869E-03 Markov E=    -407.4299003     t=   690051.7
Qu     171241 E=     -407.4299058242 steps=  484 RMS= 0.97823E-03 Markov E=    -407.4299003     t=   690053.2
Qu     171242 E=     -393.6425357077 steps=  489 RMS= 0.98689E-03 Markov E=    -407.4299058     t=   690054.6
Qu     171243 E=     -397.6688602338 steps=  432 RMS= 0.86861E-03 Markov E=    -407.4299058     t=   690055.9
Qu     171244 E=     -404.1669779823 steps=  547 RMS= 0.92232E-03 Markov E=    -407.4299058     t=   690057.6
Qu     171245 E=     -393.3460396173 steps=  539 RMS= 0.99290E-03 Markov E=    -407.4299058     t=   690059.3
Qu     171246 E=     -390.4730707488 steps=  491 RMS= 0.90338E-03 Markov E=    -407.4299058     t=   690060.8
Qu     171247 E=     -396.8826438823 steps=  605 RMS= 0.94297E-03 Markov E=    -407.4299058     t=   690062.8
Qu     171248 E=     -394.2268883218 steps=  523 RMS= 0.85240E-03 Markov E=    -407.4299058     t=   690064.4
Qu     171249 E=     -407.4298696866 steps=  325 RMS= 0.92755E-03 Markov E=    -407.4299058     t=   690065.2
Qu     171250 E=     -407.4299002962 steps=  852 RMS= 0.95079E-03 Markov E=    -407.4298697     t=   690068.3
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     171251 E=     -404.1669583789 steps=  529 RMS= 0.98599E-03 Markov E=    -407.4299003     t=   690069.9
Qu     171252 E=     -404.1669715116 steps=  673 RMS= 0.85776E-03 Markov E=    -407.4299003     t=   690072.2
Qu     171253 E=     -388.6865938741 steps=  454 RMS= 0.97042E-03 Markov E=    -407.4299003     t=   690073.5
Qu     171254 E=     -394.9644086697 steps=  707 RMS= 0.82670E-03 Markov E=    -407.4299003     t=   690075.9
Qu     171255 E=     -407.5154259495 steps=  397 RMS= 0.94203E-03 Markov E=    -407.4299003     t=   690077.0
Qu     171256 E=     -390.3259079850 steps=  463 RMS= 0.92227E-03 Markov E=    -407.5154259     t=   690078.3
Qu     171257 E=     -405.9302699400 steps=  387 RMS= 0.99443E-03 Markov E=    -407.5154259     t=   690079.4
Qu     171258 E=     -404.1669593992 steps=  403 RMS= 0.98854E-03 Markov E=    -407.5154259     t=   690080.5
Qu     171259 E=     -387.2145205051 steps=  736 RMS= 0.88347E-03 Markov E=    -407.5154259     t=   690083.1
Qu     171260 E=     -404.1669740135 steps=  511 RMS= 0.97388E-03 Markov E=    -407.5154259     t=   690084.6
Qu     171261 E=     -404.1447787055 steps=  383 RMS= 0.96774E-03 Markov E=    -407.5154259     t=   690085.7
Qu     171262 E=     -404.1669724340 steps=  485 RMS= 0.95788E-03 Markov E=    -407.5154259     t=   690087.1
Qu     171263 E=     -404.1679958703 steps=  670 RMS= 0.69648E-03 Markov E=    -407.5154259     t=   690089.4
Qu     171264 E=     -390.4015364254 steps=  884 RMS= 0.70067E-03 Markov E=    -407.5154259     t=   690092.6
Qu     171265 E=     -396.1097609713 steps=  721 RMS= 0.71977E-03 Markov E=    -407.5154259     t=   690095.0
Qu     171266 E=     -404.1669707894 steps=  459 RMS= 0.90293E-03 Markov E=    -407.5154259     t=   690096.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171267  did not converge
Qu     171267 E=     -386.3453473904 steps=  985 RMS=  24.638     Markov E=    -407.5154259     t=   690099.9
Qu     171268 E=     -407.1320426558 steps=  487 RMS= 0.92146E-03 Markov E=    -407.5154259     t=   690101.3
Qu     171269 E=     -399.5377469250 steps=  386 RMS= 0.83812E-03 Markov E=    -407.1320427     t=   690102.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171270  did not converge
Qu     171270 E=  2740815.4791266890 steps= 5764 RMS= 0.11040     Markov E=    -407.1320427     t=   690127.9
Qu     171271 E=     -404.1669663553 steps=  460 RMS= 0.72914E-03 Markov E=    -407.1320427     t=   690129.2
Qu     171272 E=     -389.3942508582 steps=  557 RMS= 0.94830E-03 Markov E=    -407.1320427     t=   690131.0
Qu     171273 E=     -382.9744122783 steps=  625 RMS= 0.92393E-03 Markov E=    -407.1320427     t=   690133.0
Qu     171274 E=     -404.1669759126 steps=  439 RMS= 0.96285E-03 Markov E=    -407.1320427     t=   690134.3
Qu     171275 E=     -404.1669649114 steps=  398 RMS= 0.96439E-03 Markov E=    -407.1320427     t=   690135.4
Qu     171276 E=     -391.5708011916 steps=  494 RMS= 0.89943E-03 Markov E=    -407.1320427     t=   690136.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171277  did not converge
Qu     171277 E=  1068810.7604650270 steps= 5971 RMS= 0.39207E-01 Markov E=    -407.1320427     t=   690163.4
Qu     171278 E=     -393.0138991815 steps=  680 RMS= 0.86545E-03 Markov E=    -407.1320427     t=   690165.6
Qu     171279 E=     -407.1320277133 steps=  379 RMS= 0.97999E-03 Markov E=    -407.1320427     t=   690166.7
Qu     171280 E=     -404.0521167527 steps=  568 RMS= 0.98474E-03 Markov E=    -407.1320277     t=   690168.4
Qu     171281 E=     3279.3751967956 steps= 1027 RMS= 0.91804E-03 Markov E=    -407.1320277     t=   690172.2
Qu     171282 E=     -404.1669699382 steps=  650 RMS= 0.87852E-03 Markov E=    -407.1320277     t=   690174.4
Qu     171283 E=     -404.1669468414 steps=  416 RMS= 0.95580E-03 Markov E=    -407.1320277     t=   690175.6
Qu     171284 E=     -407.1320303612 steps=  360 RMS= 0.82727E-03 Markov E=    -407.1320277     t=   690176.5
Qu     171285 E=     -395.1948301320 steps=  605 RMS= 0.88083E-03 Markov E=    -407.1320304     t=   690178.5
Qu     171286 E=     -404.1669529253 steps=  422 RMS= 0.83896E-03 Markov E=    -407.1320304     t=   690179.6
Qu     171287 E=     -379.7804025799 steps=  862 RMS= 0.95582E-03 Markov E=    -407.1320304     t=   690182.7
Qu     171288 E=     -385.8974434165 steps=  742 RMS= 0.90660E-03 Markov E=    -407.1320304     t=   690185.3
Qu     171289 E=     -387.9685046353 steps=  430 RMS= 0.86490E-03 Markov E=    -407.1320304     t=   690186.4
Qu     171290 E=     -407.1320315480 steps=  442 RMS= 0.92507E-03 Markov E=    -407.1320304     t=   690187.7
Qu     171291 E=     -390.8462481779 steps=  833 RMS= 0.93725E-03 Markov E=    -407.1320315     t=   690190.5
Qu     171292 E=     -386.7361382190 steps=  561 RMS= 0.81528E-03 Markov E=    -407.1320315     t=   690192.2
Qu     171293 E=     -405.8700526322 steps=  365 RMS= 0.95884E-03 Markov E=    -407.1320315     t=   690193.1
Qu     171294 E=     -393.0894947972 steps=  676 RMS= 0.94607E-03 Markov E=    -407.1320315     t=   690195.4
Qu     171295 E=     -407.1281683764 steps=  599 RMS= 0.76895E-03 Markov E=    -407.1320315     t=   690197.3
Qu     171296 E=     -395.9750283933 steps=  713 RMS= 0.74760E-03 Markov E=    -407.1281684     t=   690199.7
Qu     171297 E=     -396.2287299934 steps=  802 RMS= 0.90790E-03 Markov E=    -407.1281684     t=   690202.5
Qu     171298 E=     -390.5736587494 steps=  582 RMS= 0.87058E-03 Markov E=    -407.1281684     t=   690204.3
Qu     171299 E=     -407.1320216232 steps=  344 RMS= 0.86772E-03 Markov E=    -407.1281684     t=   690205.2
WARNING - Quench  171300  did not converge
Qu     171300 E=   912845.8951085339 steps=10000 RMS=  1.4657     Markov E=    -407.1320216     t=   690249.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     171301 E=     -404.1669560708 steps=  486 RMS= 0.80658E-03 Markov E=    -407.1320216     t=   690250.7
Qu     171302 E=     -404.1669637628 steps=  576 RMS= 0.84535E-03 Markov E=    -407.1320216     t=   690252.5
Qu     171303 E=     -384.6960584400 steps=  579 RMS= 0.87397E-03 Markov E=    -407.1320216     t=   690254.3
Qu     171304 E=     -407.1320289954 steps=  371 RMS= 0.97671E-03 Markov E=    -407.1320216     t=   690255.3
Qu     171305 E=     -407.1320110449 steps=  385 RMS= 0.95783E-03 Markov E=    -407.1320290     t=   690256.3
WARNING - Quench  171306  did not converge
Qu     171306 E=  1644862.5560290210 steps=10000 RMS=  7.8512     Markov E=    -407.1320110     t=   690300.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171307  did not converge
Qu     171307 E=   407367.2354507725 steps= 7444 RMS= 0.39243E-01 Markov E=    -407.1320110     t=   690334.3
Qu     171308 E=     -388.5143953456 steps=  884 RMS= 0.98147E-03 Markov E=    -407.1320110     t=   690337.3
Qu     171309 E=     -394.7416759218 steps=  586 RMS= 0.94121E-03 Markov E=    -407.1320110     t=   690339.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171310  did not converge
Qu     171310 E=   407363.8694972617 steps= 6656 RMS= 0.16451E-02 Markov E=    -407.1320110     t=   690369.3
WARNING - Quench  171311  did not converge
Qu     171311 E=   971905.0355389833 steps=10000 RMS= 0.33278     Markov E=    -407.1320110     t=   690413.8
Qu     171312 E=     -399.4501260269 steps=  617 RMS= 0.88428E-03 Markov E=    -407.1320110     t=   690415.8
Qu     171313 E=     -404.1669662274 steps=  487 RMS= 0.79184E-03 Markov E=    -407.1320110     t=   690417.2
Qu     171314 E=     -397.4415240985 steps=  398 RMS= 0.73134E-03 Markov E=    -407.1320110     t=   690418.3
Qu     171315 E=     -407.3274717563 steps=  697 RMS= 0.84943E-03 Markov E=    -407.1320110     t=   690420.7
Qu     171316 E=     -396.4565064966 steps=  592 RMS= 0.91067E-03 Markov E=    -407.3274718     t=   690422.6
Qu     171317 E=     -407.1320257669 steps=  327 RMS= 0.98510E-03 Markov E=    -407.3274718     t=   690423.4
Qu     171318 E=     -407.1320355036 steps=  362 RMS= 0.92982E-03 Markov E=    -407.3274718     t=   690424.4
Qu     171319 E=     -396.4565024975 steps=  344 RMS= 0.88899E-03 Markov E=    -407.1320355     t=   690425.3
Qu     171320 E=     -407.5154404218 steps=  449 RMS= 0.99170E-03 Markov E=    -407.1320355     t=   690426.6
Qu     171321 E=     -407.4298967304 steps=  493 RMS= 0.98112E-03 Markov E=    -407.5154404     t=   690428.0
Qu     171322 E=     -394.7811654958 steps=  501 RMS= 0.94042E-03 Markov E=    -407.4298967     t=   690429.6
Qu     171323 E=     -404.1789990960 steps=  736 RMS= 0.71541E-03 Markov E=    -407.4298967     t=   690432.0
Qu     171324 E=     -407.4298500407 steps=  800 RMS= 0.73831E-03 Markov E=    -407.4298967     t=   690434.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171325  did not converge
Qu     171325 E=   557873.8788839609 steps= 8001 RMS= 0.11037E-01 Markov E=    -407.4298500     t=   690470.6
Qu     171326 E=     -376.2234822865 steps=  751 RMS= 0.64718E-03 Markov E=    -407.4298500     t=   690473.1
Qu     171327 E=     -404.1702761790 steps=  680 RMS= 0.95509E-03 Markov E=    -407.4298500     t=   690475.4
Qu     171328 E=   147671.7939902096 steps= 4332 RMS= 0.85523E-03 Markov E=    -407.4298500     t=   690494.4
Qu     171329 E=     -407.4298937594 steps=  445 RMS= 0.91526E-03 Markov E=    -407.4298500     t=   690495.7
Qu     171330 E=     -407.4298870012 steps=  346 RMS= 0.81582E-03 Markov E=    -407.4298938     t=   690496.6
Qu     171331 E=     -378.1068566117 steps=  687 RMS= 0.85647E-03 Markov E=    -407.4298870     t=   690498.9
Qu     171332 E=     -407.4298945034 steps=  476 RMS= 0.96193E-03 Markov E=    -407.4298870     t=   690500.3
Qu     171333 E=     -387.4713372718 steps=  597 RMS= 0.83397E-03 Markov E=    -407.4298945     t=   690502.2
Qu     171334 E=     -407.4298836656 steps=  361 RMS= 0.90936E-03 Markov E=    -407.4298945     t=   690503.1
Qu     171335 E=     -400.1431255980 steps=  413 RMS= 0.79298E-03 Markov E=    -407.4298837     t=   690504.3
Qu     171336 E=     -407.4298951363 steps=  372 RMS= 0.75106E-03 Markov E=    -407.4298837     t=   690505.3
Qu     171337 E=     -397.6602214228 steps=  580 RMS= 0.75323E-03 Markov E=    -407.4298951     t=   690507.1
Qu     171338 E=     -407.4299048573 steps=  365 RMS= 0.72947E-03 Markov E=    -407.4298951     t=   690508.1
Qu     171339 E=     -407.4298981428 steps=  626 RMS= 0.92221E-03 Markov E=    -407.4299049     t=   690510.1
Qu     171340 E=     -404.1669313373 steps=  522 RMS= 0.90729E-03 Markov E=    -407.4298981     t=   690511.7
Qu     171341 E=     -394.9644388153 steps=  930 RMS= 0.78671E-03 Markov E=    -407.4298981     t=   690515.1
Qu     171342 E=     -388.6506477046 steps=  493 RMS= 0.93204E-03 Markov E=    -407.4298981     t=   690516.6
Qu     171343 E=     -401.0409944249 steps=  504 RMS= 0.97448E-03 Markov E=    -407.4298981     t=   690518.1
Qu     171344 E=     -407.4298872845 steps=  458 RMS= 0.99230E-03 Markov E=    -407.4298981     t=   690519.4
Qu     171345 E=     -397.6455903375 steps=  909 RMS= 0.67967E-03 Markov E=    -407.4298873     t=   690522.7
Qu     171346 E=     -387.7454949229 steps=  739 RMS= 0.76046E-03 Markov E=    -407.4298873     t=   690525.1
Qu     171347 E=     -394.9643919797 steps=  689 RMS= 0.81173E-03 Markov E=    -407.4298873     t=   690527.4
Qu     171348 E=     -407.4298498680 steps=  276 RMS= 0.87324E-03 Markov E=    -407.4298873     t=   690528.1
Qu     171349 E=     -403.7078701216 steps=  388 RMS= 0.99165E-03 Markov E=    -407.4298499     t=   690529.1
Qu     171350 E=     -407.4298794773 steps=  334 RMS= 0.94615E-03 Markov E=    -407.4298499     t=   690530.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     171351 E=     -393.4438565161 steps=  576 RMS= 0.91246E-03 Markov E=    -407.4298795     t=   690531.8
Qu     171352 E=     -394.2268947871 steps=  486 RMS= 0.75430E-03 Markov E=    -407.4298795     t=   690533.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171353  did not converge
Qu     171353 E=   557867.2577073376 steps= 4484 RMS= 0.27993E-01 Markov E=    -407.4298795     t=   690553.4
Qu     171354 E=     -407.4299005206 steps=  495 RMS= 0.54876E-03 Markov E=    -407.4298795     t=   690554.9
Qu     171355 E=     -390.7584708122 steps=  681 RMS= 0.97556E-03 Markov E=    -407.4299005     t=   690557.1
Qu     171356 E=     -408.0398267850 steps=  411 RMS= 0.85345E-03 Markov E=    -407.4299005     t=   690558.3
Qu     171357 E=     -391.0315383821 steps=  781 RMS= 0.89130E-03 Markov E=    -408.0398268     t=   690561.0
Qu     171358 E=     -394.9367054820 steps=  655 RMS= 0.93254E-03 Markov E=    -408.0398268     t=   690563.2
Qu     171359 E=     -395.5751704349 steps=  445 RMS= 0.84978E-03 Markov E=    -408.0398268     t=   690564.4
Qu     171360 E=     -396.0510672634 steps=  671 RMS= 0.99606E-03 Markov E=    -408.0398268     t=   690566.6
Qu     171361 E=     -397.9013327781 steps=  822 RMS= 0.73140E-03 Markov E=    -408.0398268     t=   690569.5
Qu     171362 E=     -408.0398507453 steps=  416 RMS= 0.87824E-03 Markov E=    -408.0398268     t=   690570.7
Qu     171363 E=     -393.3730158500 steps=  398 RMS= 0.81216E-03 Markov E=    -408.0398507     t=   690571.8
Qu     171364 E=     -403.0705015537 steps=  376 RMS= 0.87610E-03 Markov E=    -408.0398507     t=   690572.8
Qu     171365 E=     -390.5600633620 steps=  726 RMS= 0.86260E-03 Markov E=    -408.0398507     t=   690575.3
Qu     171366 E=     -403.8625398826 steps=  624 RMS= 0.86644E-03 Markov E=    -408.0398507     t=   690577.3
Qu     171367 E=     -408.0398300295 steps=  390 RMS= 0.98207E-03 Markov E=    -408.0398507     t=   690578.4
Qu     171368 E=     -395.5752111110 steps=  403 RMS= 0.81423E-03 Markov E=    -408.0398300     t=   690579.5
Qu     171369 E=     -399.3797854274 steps=  687 RMS= 0.98270E-03 Markov E=    -408.0398300     t=   690581.8
Qu     171370 E=     -390.6227016015 steps=  899 RMS= 0.91423E-03 Markov E=    -408.0398300     t=   690585.0
Qu     171371 E=     -405.8642428798 steps=  564 RMS= 0.98406E-03 Markov E=    -408.0398300     t=   690586.8
Qu     171372 E=     -396.2822708849 steps=  477 RMS= 0.96669E-03 Markov E=    -408.0398300     t=   690588.2
Qu     171373 E=     -401.8172225412 steps=  420 RMS= 0.98514E-03 Markov E=    -408.0398300     t=   690589.4
Qu     171374 E=     2981.9101724707 steps=  797 RMS= 0.76197E-03 Markov E=    -408.0398300     t=   690592.2
Qu     171375 E=     -408.0398359149 steps=  424 RMS= 0.99282E-03 Markov E=    -408.0398300     t=   690593.4
Qu     171376 E=     -396.0473843663 steps=  722 RMS= 0.97839E-03 Markov E=    -408.0398359     t=   690595.9
Qu     171377 E=     -396.6473645846 steps=  685 RMS= 0.92802E-03 Markov E=    -408.0398359     t=   690598.2
Qu     171378 E=     -399.2301024555 steps=  730 RMS= 0.75549E-03 Markov E=    -408.0398359     t=   690600.7
Qu     171379 E=     -399.2054757641 steps=  692 RMS= 0.85435E-03 Markov E=    -408.0398359     t=   690603.1
Qu     171380 E=     -390.2611865346 steps=  908 RMS= 0.51145E-03 Markov E=    -408.0398359     t=   690606.3
Qu     171381 E=     2102.5142045022 steps=  593 RMS= 0.91285E-03 Markov E=    -408.0398359     t=   690608.3
Qu     171382 E=     -408.0398291896 steps=  374 RMS= 0.87262E-03 Markov E=    -408.0398359     t=   690609.3
Qu     171383 E=     -399.2052959674 steps=  608 RMS= 0.97004E-03 Markov E=    -408.0398292     t=   690611.3
Qu     171384 E=     -392.2358889807 steps=  771 RMS= 0.86599E-03 Markov E=    -408.0398292     t=   690614.0
Qu     171385 E=     -375.5888300935 steps=  733 RMS= 0.73942E-03 Markov E=    -408.0398292     t=   690616.5
Qu     171386 E=     -392.8258220465 steps=  563 RMS= 0.90098E-03 Markov E=    -408.0398292     t=   690618.4
Qu     171387 E=     -396.5507482680 steps=  804 RMS= 0.91897E-03 Markov E=    -408.0398292     t=   690621.3
Qu     171388 E=     -401.0998465597 steps=  547 RMS= 0.94273E-03 Markov E=    -408.0398292     t=   690623.0
Qu     171389 E=     -403.9467117718 steps=  640 RMS= 0.89503E-03 Markov E=    -408.0398292     t=   690625.1
Qu     171390 E=     -396.5507669428 steps=  520 RMS= 0.88415E-03 Markov E=    -408.0398292     t=   690626.8
Qu     171391 E=     -396.5737487236 steps=  679 RMS= 0.83020E-03 Markov E=    -408.0398292     t=   690629.1
Qu     171392 E=     -408.0400152998 steps=  572 RMS= 0.73213E-03 Markov E=    -408.0398292     t=   690630.9
Qu     171393 E=     -401.8591954252 steps=  473 RMS= 0.85565E-03 Markov E=    -408.0400153     t=   690632.3
Qu     171394 E=     -408.9334055441 steps=  410 RMS= 0.96087E-03 Markov E=    -408.0400153     t=   690633.4
Qu     171395 E=     -408.9334112407 steps=  398 RMS= 0.87852E-03 Markov E=    -408.9334055     t=   690634.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171396  did not converge
Qu     171396 E=   407362.8979462573 steps= 8324 RMS= 0.70237E-02 Markov E=    -408.9334112     t=   690673.0
Qu     171397 E=     -402.0907719006 steps=  520 RMS= 0.99880E-03 Markov E=    -408.9334112     t=   690674.6
Qu     171398 E=     -404.9851524856 steps=  433 RMS= 0.94595E-03 Markov E=    -408.9334112     t=   690675.9
Qu     171399 E=     -392.7632216387 steps=  435 RMS= 0.95237E-03 Markov E=    -408.9334112     t=   690677.1
Qu     171400 E=     -408.9333878123 steps=  413 RMS= 0.98755E-03 Markov E=    -408.9334112     t=   690678.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     171401 E=     -391.5876909555 steps=  550 RMS= 0.97308E-03 Markov E=    -408.9333878     t=   690680.1
Qu     171402 E=     -391.7044148298 steps=  821 RMS= 0.70682E-03 Markov E=    -408.9333878     t=   690683.0
Qu     171403 E=     -408.9486999534 steps=  396 RMS= 0.98352E-03 Markov E=    -408.9333878     t=   690684.2
Qu     171404 E=     -393.1112322850 steps=  561 RMS= 0.92756E-03 Markov E=    -408.9487000     t=   690686.0
Qu     171405 E=     -408.9334107488 steps=  390 RMS= 0.85307E-03 Markov E=    -408.9487000     t=   690687.0
Qu     171406 E=     -391.2420675847 steps=  535 RMS= 0.94453E-03 Markov E=    -408.9334107     t=   690688.7
Qu     171407 E=     -390.3162881386 steps=  812 RMS= 0.86866E-03 Markov E=    -408.9334107     t=   690691.6
Qu     171408 E=     -388.2872216727 steps=  661 RMS= 0.94826E-03 Markov E=    -408.9334107     t=   690693.8
Qu     171409 E=     -408.9334045428 steps=  638 RMS= 0.90115E-03 Markov E=    -408.9334107     t=   690695.9
Qu     171410 E=     -394.0801780751 steps= 1031 RMS= 0.89535E-03 Markov E=    -408.9334045     t=   690699.7
Qu     171411 E=     -404.9851579437 steps=  576 RMS= 0.89511E-03 Markov E=    -408.9334045     t=   690701.6
Qu     171412 E=     -408.9333845458 steps=  293 RMS= 0.99658E-03 Markov E=    -408.9334045     t=   690702.3
Qu     171413 E=     -396.5809545454 steps=  505 RMS= 0.94077E-03 Markov E=    -408.9333845     t=   690703.9
Qu     171414 E=     -404.9851702820 steps=  609 RMS= 0.92342E-03 Markov E=    -408.9333845     t=   690705.9
Qu     171415 E=     -404.9851235204 steps=  460 RMS= 0.92935E-03 Markov E=    -408.9333845     t=   690707.2
Qu     171416 E=     -395.0910440918 steps=  864 RMS= 0.99276E-03 Markov E=    -408.9333845     t=   690710.4
Qu     171417 E=     -371.4306143662 steps= 1027 RMS= 0.98935E-03 Markov E=    -408.9333845     t=   690714.2
Qu     171418 E=     -388.5514034178 steps=  718 RMS= 0.78916E-03 Markov E=    -408.9333845     t=   690716.7
Qu     171419 E=     -404.9851549949 steps=  534 RMS= 0.95788E-03 Markov E=    -408.9333845     t=   690718.4
Qu     171420 E=     -404.9873243567 steps=  486 RMS= 0.97949E-03 Markov E=    -408.9333845     t=   690719.8
Qu     171421 E=     -384.0656777050 steps=  630 RMS= 0.93387E-03 Markov E=    -408.9333845     t=   690722.0
Qu     171422 E=     -390.8666842101 steps=  478 RMS= 0.99163E-03 Markov E=    -408.9333845     t=   690723.4
Qu     171423 E=     1543.4653056423 steps=  491 RMS= 0.91946E-03 Markov E=    -408.9333845     t=   690724.9
Qu     171424 E=     -402.2937285709 steps=  986 RMS= 0.69855E-03 Markov E=    -408.9333845     t=   690728.4
Qu     171425 E=     -408.9334191433 steps=  511 RMS= 0.79742E-03 Markov E=    -408.9333845     t=   690729.9
Qu     171426 E=     2969.7674352173 steps=  723 RMS= 0.96312E-03 Markov E=    -408.9334191     t=   690732.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171427  did not converge
Qu     171427 E=   971909.7835079931 steps= 9456 RMS= 0.10983E-01 Markov E=    -408.9334191     t=   690775.0
Qu     171428 E=     -408.9334189564 steps=  396 RMS= 0.98786E-03 Markov E=    -408.9334191     t=   690776.1
Qu     171429 E=     -387.1747434465 steps=  772 RMS= 0.76862E-03 Markov E=    -408.9334190     t=   690778.8
Qu     171430 E=     -408.9334184641 steps=  383 RMS= 0.98473E-03 Markov E=    -408.9334190     t=   690779.9
Qu     171431 E=     -404.9851716614 steps=  802 RMS= 0.78564E-03 Markov E=    -408.9334185     t=   690782.7
Qu     171432 E=     -404.9851534476 steps=  465 RMS= 0.98923E-03 Markov E=    -408.9334185     t=   690784.1
Qu     171433 E=     -385.9191421587 steps=  680 RMS= 0.90088E-03 Markov E=    -408.9334185     t=   690786.4
Qu     171434 E=     -404.9882701959 steps=  731 RMS= 0.75142E-03 Markov E=    -408.9334185     t=   690789.0
Qu     171435 E=     -383.2186592483 steps=  679 RMS= 0.92291E-03 Markov E=    -408.9334185     t=   690791.2
Qu     171436 E=     -377.8949039725 steps=  517 RMS= 0.88676E-03 Markov E=    -408.9334185     t=   690792.9
Qu     171437 E=     -387.5069911974 steps=  733 RMS= 0.85407E-03 Markov E=    -408.9334185     t=   690795.4
Qu     171438 E=     -400.9216058813 steps=  486 RMS= 0.85051E-03 Markov E=    -408.9334185     t=   690796.9
Qu     171439 E=     -395.2167321770 steps=  563 RMS= 0.61102E-03 Markov E=    -408.9334185     t=   690798.7
Qu     171440 E=     -408.9334180382 steps=  426 RMS= 0.92276E-03 Markov E=    -408.9334185     t=   690799.9
Qu     171441 E=     -406.2189717765 steps=  419 RMS= 0.86744E-03 Markov E=    -408.9334180     t=   690801.1
Qu     171442 E=     -390.7159599336 steps=  717 RMS= 0.78303E-03 Markov E=    -408.9334180     t=   690803.6
Qu     171443 E=     -408.9334058952 steps=  354 RMS= 0.88857E-03 Markov E=    -408.9334180     t=   690804.5
Qu     171444 E=     -404.9851686624 steps=  488 RMS= 0.78818E-03 Markov E=    -408.9334059     t=   690806.0
Qu     171445 E=     -395.2167119966 steps=  632 RMS= 0.92552E-03 Markov E=    -408.9334059     t=   690808.1
Qu     171446 E=     -390.4850508765 steps=  724 RMS= 0.82095E-03 Markov E=    -408.9334059     t=   690810.6
Qu     171447 E=     -408.9333655072 steps=  332 RMS= 0.97776E-03 Markov E=    -408.9334059     t=   690811.5
Qu     171448 E=     -408.9334116000 steps=  453 RMS= 0.94369E-03 Markov E=    -408.9333655     t=   690812.8
Qu     171449 E=     -404.9851744375 steps=  511 RMS= 0.84112E-03 Markov E=    -408.9334116     t=   690814.4
Qu     171450 E=     -395.2167364600 steps=  411 RMS= 0.93831E-03 Markov E=    -408.9334116     t=   690815.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171451  did not converge
Qu     171451 E=     -390.9356939672 steps=  984 RMS=  1.0903     Markov E=    -408.9334116     t=   690819.2
Qu     171452 E=     -408.9334091664 steps=  315 RMS= 0.99496E-03 Markov E=    -408.9334116     t=   690820.0
Qu     171453 E=     -408.9333951553 steps=  334 RMS= 0.91348E-03 Markov E=    -408.9334092     t=   690820.9
Qu     171454 E=     -404.9851617476 steps=  480 RMS= 0.93585E-03 Markov E=    -408.9333952     t=   690822.3
Qu     171455 E=     -390.7256495225 steps=  654 RMS= 0.95828E-03 Markov E=    -408.9333952     t=   690824.5
Qu     171456 E=     -390.7256205628 steps=  722 RMS= 0.90831E-03 Markov E=    -408.9333952     t=   690826.9
Qu     171457 E=     -396.1308989317 steps=  621 RMS= 0.71144E-03 Markov E=    -408.9333952     t=   690829.0
Qu     171458 E=     -387.2437241665 steps=  916 RMS= 0.95069E-03 Markov E=    -408.9333952     t=   690832.4
Qu     171459 E=     -392.8079908191 steps=  784 RMS= 0.67602E-03 Markov E=    -408.9333952     t=   690835.2
Qu     171460 E=     -387.9538661111 steps=  854 RMS= 0.81845E-03 Markov E=    -408.9333952     t=   690838.4
Qu     171461 E=     -408.9334044825 steps=  360 RMS= 0.94150E-03 Markov E=    -408.9333952     t=   690839.3
Qu     171462 E=     -405.0021516664 steps=  660 RMS= 0.82581E-03 Markov E=    -408.9334045     t=   690841.6
Qu     171463 E=     -404.9852609071 steps=  652 RMS= 0.96575E-03 Markov E=    -408.9334045     t=   690843.8
Qu     171464 E=     -401.3998841151 steps=  560 RMS= 0.94401E-03 Markov E=    -408.9334045     t=   690845.7
Qu     171465 E=     -389.6464020550 steps=  582 RMS= 0.94005E-03 Markov E=    -408.9334045     t=   690847.6
Qu     171466 E=     -408.9334080396 steps=  490 RMS= 0.95858E-03 Markov E=    -408.9334045     t=   690849.1
Qu     171467 E=     -404.9851665716 steps=  435 RMS= 0.95723E-03 Markov E=    -408.9334080     t=   690850.3
Qu     171468 E=     -390.9136640040 steps=  849 RMS= 0.98780E-03 Markov E=    -408.9334080     t=   690853.3
Qu     171469 E=     -404.3292731041 steps=  477 RMS= 0.82316E-03 Markov E=    -408.9334080     t=   690854.8
Qu     171470 E=     -390.1366603457 steps=  935 RMS= 0.77515E-03 Markov E=    -408.9334080     t=   690858.2
Qu     171471 E=     -375.6647705731 steps=  989 RMS= 0.90724E-03 Markov E=    -408.9334080     t=   690861.8
Qu     171472 E=     -404.9873286813 steps=  580 RMS= 0.80429E-03 Markov E=    -408.9334080     t=   690863.7
Qu     171473 E=     -395.2167302810 steps=  547 RMS= 0.80702E-03 Markov E=    -408.9334080     t=   690865.4
Qu     171474 E=     -406.4155030500 steps=  419 RMS= 0.82895E-03 Markov E=    -408.9334080     t=   690866.6
Qu     171475 E=     -396.5745516953 steps=  515 RMS= 0.80653E-03 Markov E=    -408.9334080     t=   690868.2
Qu     171476 E=     2109.8605105221 steps=  697 RMS= 0.95596E-03 Markov E=    -408.9334080     t=   690870.5
Qu     171477 E=     -392.5342377652 steps=  667 RMS= 0.68572E-03 Markov E=    -408.9334080     t=   690872.7
Qu     171478 E=     -404.9873082094 steps=  502 RMS= 0.86711E-03 Markov E=    -408.9334080     t=   690874.3
Qu     171479 E=     -397.0254594978 steps=  767 RMS= 0.89886E-03 Markov E=    -408.9334080     t=   690877.1
Qu     171480 E=     -394.9951934179 steps=  748 RMS= 0.99005E-03 Markov E=    -408.9334080     t=   690879.7
WARNING - Quench  171481  did not converge
Qu     171481 E=  1644852.3171874140 steps=10000 RMS=  1.2398     Markov E=    -408.9334080     t=   690925.6
Qu     171482 E=     -408.9334047352 steps=  298 RMS= 0.98029E-03 Markov E=    -408.9334080     t=   690926.3
Qu     171483 E=     -391.8338836993 steps=  419 RMS= 0.76290E-03 Markov E=    -408.9334047     t=   690927.5
Qu     171484 E=     -404.9851725984 steps=  528 RMS= 0.86916E-03 Markov E=    -408.9334047     t=   690929.2
Qu     171485 E=     -408.9334286455 steps=  424 RMS= 0.70474E-03 Markov E=    -408.9334047     t=   690930.4
Qu     171486 E=     -404.9850034971 steps=  694 RMS= 0.58071E-03 Markov E=    -408.9334286     t=   690932.7
Qu     171487 E=     2093.1466509132 steps=  710 RMS= 0.90248E-03 Markov E=    -404.9850035     t=   690935.2
Qu     171488 E=     -399.5974798471 steps=  827 RMS= 0.89091E-03 Markov E=    -404.9850035     t=   690938.2
Qu     171489 E=     -404.9851653748 steps=  452 RMS= 0.83673E-03 Markov E=    -404.9850035     t=   690939.5
Qu     171490 E=     -404.9857999094 steps=  662 RMS= 0.83504E-03 Markov E=    -404.9851654     t=   690941.8
Qu     171491 E=     -404.9851645344 steps=  466 RMS= 0.91801E-03 Markov E=    -404.9857999     t=   690943.2
Qu     171492 E=     2089.5958621247 steps=  635 RMS= 0.87182E-03 Markov E=    -404.9851645     t=   690945.3
Qu     171493 E=     -386.4404754448 steps=  625 RMS= 0.91967E-03 Markov E=    -404.9851645     t=   690947.3
Qu     171494 E=     -390.7200912914 steps=  602 RMS= 0.85131E-03 Markov E=    -404.9851645     t=   690949.3
Qu     171495 E=     -389.9283797962 steps=  753 RMS= 0.88103E-03 Markov E=    -404.9851645     t=   690951.9
Qu     171496 E=     -404.9851476059 steps=  497 RMS= 0.94062E-03 Markov E=    -404.9851645     t=   690953.5
Qu     171497 E=     -389.1453736929 steps=  615 RMS= 0.98029E-03 Markov E=    -404.9851476     t=   690955.5
Qu     171498 E=     -396.2137224781 steps=  662 RMS= 0.98109E-03 Markov E=    -404.9851476     t=   690957.8
Qu     171499 E=     -404.9851251840 steps=  348 RMS= 0.96672E-03 Markov E=    -404.9851476     t=   690958.7
Qu     171500 E=     -397.5306659953 steps=  408 RMS= 0.74478E-03 Markov E=    -404.9851252     t=   690959.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     171501 E=     -402.7795006008 steps=  407 RMS= 0.97357E-03 Markov E=    -404.9851252     t=   690961.1
Qu     171502 E=     -408.9334134531 steps=  372 RMS= 0.98778E-03 Markov E=    -404.9851252     t=   690962.1
Qu     171503 E=     -405.0023480028 steps=  572 RMS= 0.91513E-03 Markov E=    -408.9334135     t=   690964.0
Qu     171504 E=     -404.1414024446 steps=  450 RMS= 0.87529E-03 Markov E=    -408.9334135     t=   690965.3
Qu     171505 E=     -408.9334210135 steps=  469 RMS= 0.86726E-03 Markov E=    -408.9334135     t=   690966.7
WARNING - Quench  171506  did not converge
Qu     171506 E=  1032266.0750494860 steps=10000 RMS= 0.66804     Markov E=    -408.9334210     t=   691012.4
Qu     171507 E=     -404.8591340162 steps=  764 RMS= 0.86636E-03 Markov E=    -408.9334210     t=   691015.1
Qu     171508 E=     -404.9851656010 steps=  521 RMS= 0.92180E-03 Markov E=    -408.9334210     t=   691016.7
Qu     171509 E=     -408.9334155373 steps=  333 RMS= 0.91871E-03 Markov E=    -408.9334210     t=   691017.6
Qu     171510 E=     -408.9334108302 steps=  424 RMS= 0.90100E-03 Markov E=    -408.9334155     t=   691018.8
Qu     171511 E=     -400.8090445752 steps=  442 RMS= 0.96788E-03 Markov E=    -408.9334108     t=   691020.1
Qu     171512 E=     -400.9213695005 steps=  704 RMS= 0.94665E-03 Markov E=    -408.9334108     t=   691022.5
Qu     171513 E=     2975.3179849755 steps= 1011 RMS= 0.84424E-03 Markov E=    -408.9334108     t=   691026.3
Qu     171514 E=     2086.8143955707 steps=  718 RMS= 0.85064E-03 Markov E=    -408.9334108     t=   691028.8
Qu     171515 E=     -400.0882671406 steps=  468 RMS= 0.67279E-03 Markov E=    -408.9334108     t=   691030.2
Qu     171516 E=     -408.9333998968 steps=  439 RMS= 0.89100E-03 Markov E=    -408.9334108     t=   691031.4
Qu     171517 E=     -408.9487061231 steps=  417 RMS= 0.83518E-03 Markov E=    -408.9333999     t=   691032.6
Qu     171518 E=     -408.9486977261 steps=  439 RMS= 0.86332E-03 Markov E=    -408.9487061     t=   691033.9
Qu     171519 E=     2110.2280701544 steps=  624 RMS= 0.71952E-03 Markov E=    -408.9486977     t=   691035.9
Qu     171520 E=     -408.9487080819 steps=  466 RMS= 0.99326E-03 Markov E=    -408.9486977     t=   691037.2
Qu     171521 E=     -408.9486958626 steps=  333 RMS= 0.96686E-03 Markov E=    -408.9487081     t=   691038.1
Qu     171522 E=     -388.9572845991 steps=  610 RMS= 0.85042E-03 Markov E=    -408.9486959     t=   691040.1
Qu     171523 E=     -380.3411837831 steps= 1191 RMS= 0.74954E-03 Markov E=    -408.9486959     t=   691044.6
Qu     171524 E=     -408.9486813891 steps=  329 RMS= 0.92002E-03 Markov E=    -408.9486959     t=   691045.4
Qu     171525 E=     -408.9487000654 steps=  350 RMS= 0.99177E-03 Markov E=    -408.9486814     t=   691046.4
Qu     171526 E=     -404.8964896087 steps=  496 RMS= 0.86811E-03 Markov E=    -408.9487001     t=   691047.9
Qu     171527 E=     -377.5687191712 steps=  824 RMS= 0.97032E-03 Markov E=    -404.8964896     t=   691050.8
Qu     171528 E=     -404.9201105982 steps=  532 RMS= 0.63028E-03 Markov E=    -404.8964896     t=   691052.4
Qu     171529 E=     -404.8964977477 steps=  336 RMS= 0.96817E-03 Markov E=    -404.9201106     t=   691053.3
Qu     171530 E=     -404.8964892786 steps=  422 RMS= 0.90674E-03 Markov E=    -404.8964977     t=   691054.5
Qu     171531 E=     -389.3303212813 steps=  660 RMS= 0.96015E-03 Markov E=    -404.8964893     t=   691056.7
Qu     171532 E=     -404.1982610007 steps=  743 RMS= 0.89725E-03 Markov E=    -404.8964893     t=   691059.2
Qu     171533 E=     -404.9035077933 steps=  578 RMS= 0.97941E-03 Markov E=    -404.1982610     t=   691061.1
Qu     171534 E=     -404.8964710580 steps=  331 RMS= 0.96115E-03 Markov E=    -404.9035078     t=   691062.0
Qu     171535 E=     -404.8964840399 steps=  479 RMS= 0.92309E-03 Markov E=    -404.8964711     t=   691063.4
Qu     171536 E=     -404.8964869204 steps=  404 RMS= 0.92182E-03 Markov E=    -404.8964840     t=   691064.5
Qu     171537 E=     -408.9486976361 steps=  471 RMS= 0.90975E-03 Markov E=    -404.8964869     t=   691065.9
Qu     171538 E=     -404.8964914022 steps=  433 RMS= 0.95617E-03 Markov E=    -408.9486976     t=   691067.2
Qu     171539 E=     -382.8325812061 steps=  830 RMS= 0.81421E-03 Markov E=    -408.9486976     t=   691070.0
Qu     171540 E=     -396.9264020335 steps=  934 RMS= 0.93876E-03 Markov E=    -408.9486976     t=   691073.3
Qu     171541 E=     -408.3275325516 steps=  413 RMS= 0.99382E-03 Markov E=    -408.9486976     t=   691074.5
Qu     171542 E=     -398.2959184121 steps=  785 RMS= 0.93874E-03 Markov E=    -408.3275326     t=   691077.3
Qu     171543 E=     -388.2984852612 steps=  437 RMS= 0.97737E-03 Markov E=    -408.3275326     t=   691078.6
Qu     171544 E=     -404.9201651545 steps=  747 RMS= 0.84141E-03 Markov E=    -408.3275326     t=   691081.2
Qu     171545 E=     -400.3025319140 steps=  639 RMS= 0.67674E-03 Markov E=    -408.3275326     t=   691083.4
Qu     171546 E=     -404.9011245113 steps=  614 RMS= 0.90942E-03 Markov E=    -408.3275326     t=   691085.4
Qu     171547 E=     -408.3275264552 steps=  473 RMS= 0.99327E-03 Markov E=    -408.3275326     t=   691086.8
Qu     171548 E=     -408.3275297763 steps=  399 RMS= 0.97685E-03 Markov E=    -408.3275265     t=   691088.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171549  did not converge
Qu     171549 E=   407361.6648974540 steps= 5825 RMS= 0.26047E-02 Markov E=    -408.3275298     t=   691114.9
Qu     171550 E=     -408.3275105455 steps=  386 RMS= 0.90887E-03 Markov E=    -408.3275298     t=   691115.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     171551 E=     -408.3274802167 steps=  363 RMS= 0.97169E-03 Markov E=    -408.3275105     t=   691116.9
Qu     171552 E=     -404.2877110634 steps=  405 RMS= 0.94121E-03 Markov E=    -408.3274802     t=   691118.0
Qu     171553 E=     -401.5947462009 steps=  400 RMS= 0.81436E-03 Markov E=    -408.3274802     t=   691119.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171554  did not converge
Qu     171554 E=     -390.9011091194 steps=  975 RMS= 0.34428E-01 Markov E=    -408.3274802     t=   691122.9
Qu     171555 E=     -404.2877163671 steps=  424 RMS= 0.90533E-03 Markov E=    -408.3274802     t=   691124.1
Qu     171556 E=     -394.8485744402 steps=  411 RMS= 0.99884E-03 Markov E=    -408.3274802     t=   691125.2
Qu     171557 E=     -404.0169990862 steps=  422 RMS= 0.94860E-03 Markov E=    -408.3274802     t=   691126.4
Qu     171558 E=     -391.3461645421 steps=  580 RMS= 0.84066E-03 Markov E=    -408.3274802     t=   691128.3
Qu     171559 E=     -408.3275290245 steps=  342 RMS= 0.92831E-03 Markov E=    -408.3274802     t=   691129.2
Qu     171560 E=     -408.3275246307 steps=  296 RMS= 0.85602E-03 Markov E=    -408.3275290     t=   691130.0
Qu     171561 E=     -384.5169531435 steps=  932 RMS= 0.85897E-03 Markov E=    -408.3275246     t=   691133.4
Qu     171562 E=     -391.7537263639 steps=  775 RMS= 0.95491E-03 Markov E=    -408.3275246     t=   691136.0
Qu     171563 E=     -399.5788284945 steps=  667 RMS= 0.84716E-03 Markov E=    -408.3275246     t=   691138.3
Qu     171564 E=     -408.3275218664 steps=  424 RMS= 0.88688E-03 Markov E=    -408.3275246     t=   691139.5
Qu     171565 E=     -394.4046366398 steps=  683 RMS= 0.92305E-03 Markov E=    -408.3275219     t=   691141.8
Qu     171566 E=     -408.3275160239 steps=  294 RMS= 0.93746E-03 Markov E=    -408.3275219     t=   691142.6
Qu     171567 E=     -387.5869938744 steps=  590 RMS= 0.74293E-03 Markov E=    -408.3275160     t=   691144.4
Qu     171568 E=     -398.2959383872 steps=  478 RMS= 0.89247E-03 Markov E=    -408.3275160     t=   691145.9
Qu     171569 E=     -379.4423567507 steps=  742 RMS= 0.93156E-03 Markov E=    -408.3275160     t=   691148.3
Qu     171570 E=     -408.3275112993 steps=  332 RMS= 0.97407E-03 Markov E=    -408.3275160     t=   691149.1
Qu     171571 E=   147635.3033103161 steps= 4170 RMS= 0.93998E-03 Markov E=    -408.3275113     t=   691167.4
Qu     171572 E=     -407.7277131632 steps=  643 RMS= 0.83253E-03 Markov E=    -408.3275113     t=   691169.5
Qu     171573 E=     -404.8964950740 steps=  486 RMS= 0.99456E-03 Markov E=    -407.7277132     t=   691170.9
Qu     171574 E=     -408.5609302286 steps=  468 RMS= 0.81914E-03 Markov E=    -407.7277132     t=   691172.3
Qu     171575 E=     -408.5609266237 steps=  364 RMS= 0.95096E-03 Markov E=    -408.5609302     t=   691173.3
Qu     171576 E=     -387.2708272351 steps=  786 RMS= 0.90470E-03 Markov E=    -408.5609266     t=   691176.1
Qu     171577 E=     -404.8964944700 steps=  488 RMS= 0.88118E-03 Markov E=    -408.5609266     t=   691177.6
Qu     171578 E=     -408.5609099512 steps=  424 RMS= 0.95590E-03 Markov E=    -408.5609266     t=   691178.8
Qu     171579 E=     -394.2444469876 steps=  774 RMS= 0.95200E-03 Markov E=    -408.5609100     t=   691181.6
Qu     171580 E=     -395.1976729076 steps=  503 RMS= 0.83183E-03 Markov E=    -408.5609100     t=   691183.1
Qu     171581 E=     -408.5609226987 steps=  322 RMS= 0.92520E-03 Markov E=    -408.5609100     t=   691183.9
Qu     171582 E=     -390.8928855119 steps=  492 RMS= 0.75110E-03 Markov E=    -408.5609227     t=   691185.4
Qu     171583 E=     -404.8964752799 steps=  498 RMS= 0.88048E-03 Markov E=    -408.5609227     t=   691186.9
Qu     171584 E=     -408.5609147550 steps=  342 RMS= 0.96949E-03 Markov E=    -408.5609227     t=   691187.8
WARNING - Quench  171585  did not converge
Qu     171585 E=   563080.8880472319 steps=10000 RMS=  3.6594     Markov E=    -408.5609148     t=   691233.6
Qu     171586 E=     -404.8964914349 steps=  448 RMS= 0.68769E-03 Markov E=    -408.5609148     t=   691234.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171587  did not converge
Qu     171587 E=     -392.9684115643 steps=  994 RMS=  19.510     Markov E=    -408.5609148     t=   691238.5
Qu     171588 E=     -408.9487047086 steps=  411 RMS= 0.93767E-03 Markov E=    -408.5609148     t=   691239.7
Qu     171589 E=     -386.4076727073 steps=  618 RMS= 0.87185E-03 Markov E=    -408.9487047     t=   691241.6
Qu     171590 E=     -404.8964853383 steps=  432 RMS= 0.99412E-03 Markov E=    -408.9487047     t=   691242.9
Qu     171591 E=     -408.9486817851 steps=  277 RMS= 0.98373E-03 Markov E=    -408.9487047     t=   691243.6
Qu     171592 E=     -396.3074829334 steps=  598 RMS= 0.91520E-03 Markov E=    -408.9486818     t=   691245.5
Qu     171593 E=     -404.8965018824 steps=  480 RMS= 0.93558E-03 Markov E=    -408.9486818     t=   691247.0
Qu     171594 E=     -404.8964694133 steps=  380 RMS= 0.97265E-03 Markov E=    -408.9486818     t=   691248.0
Qu     171595 E=     -408.9334142792 steps=  498 RMS= 0.95812E-03 Markov E=    -404.8964694     t=   691249.5
Qu     171596 E=     4879.4302872439 steps=  802 RMS= 0.93630E-03 Markov E=    -408.9334143     t=   691252.3
Qu     171597 E=     -404.3292532733 steps=  443 RMS= 0.99626E-03 Markov E=    -408.9334143     t=   691253.6
Qu     171598 E=     -402.1138875594 steps=  867 RMS= 0.86790E-03 Markov E=    -408.9334143     t=   691256.8
Qu     171599 E=     -384.6304702636 steps= 1286 RMS= 0.94624E-03 Markov E=    -408.9334143     t=   691261.9
Qu     171600 E=     -404.9851488530 steps=  776 RMS= 0.96118E-03 Markov E=    -408.9334143     t=   691264.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     171601 E=     -390.7381570053 steps=  510 RMS= 0.94563E-03 Markov E=    -408.9334143     t=   691266.3
Qu     171602 E=     -391.5365783321 steps=  827 RMS= 0.98899E-03 Markov E=    -408.9334143     t=   691269.2
Qu     171603 E=     -404.9851535466 steps=  554 RMS= 0.97090E-03 Markov E=    -408.9334143     t=   691271.0
Qu     171604 E=     -408.9334279767 steps=  513 RMS= 0.80071E-03 Markov E=    -408.9334143     t=   691272.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171605  did not converge
Qu     171605 E=   414864.8139342034 steps= 8664 RMS= 0.98182E-02 Markov E=    -408.9334280     t=   691312.7
Qu     171606 E=     -408.9334240041 steps=  376 RMS= 0.88835E-03 Markov E=    -408.9334280     t=   691313.8
Qu     171607 E=     -381.4834414429 steps=  798 RMS= 0.84650E-03 Markov E=    -408.9334240     t=   691316.6
Qu     171608 E=     -408.9334141710 steps=  416 RMS= 0.90047E-03 Markov E=    -408.9334240     t=   691317.8
Qu     171609 E=     -401.8720576920 steps=  719 RMS= 0.93539E-03 Markov E=    -408.9334142     t=   691320.3
Qu     171610 E=     -402.8794496952 steps=  804 RMS= 0.92304E-03 Markov E=    -408.9334142     t=   691323.1
Qu     171611 E=     -392.9470207697 steps=  802 RMS= 0.73264E-03 Markov E=    -408.9334142     t=   691325.9
Qu     171612 E=     -389.2344779634 steps=  752 RMS= 0.94090E-03 Markov E=    -408.9334142     t=   691328.5
Qu     171613 E=     -408.9334001677 steps=  431 RMS= 0.83409E-03 Markov E=    -408.9334142     t=   691329.7
Qu     171614 E=     -405.0024957152 steps=  516 RMS= 0.91050E-03 Markov E=    -408.9334002     t=   691331.4
Qu     171615 E=     -400.9507936846 steps=  474 RMS= 0.91152E-03 Markov E=    -408.9334002     t=   691332.8
Qu     171616 E=     -385.1713866309 steps=  763 RMS= 0.87968E-03 Markov E=    -408.9334002     t=   691335.5
Qu     171617 E=     -405.0023467215 steps=  648 RMS= 0.72742E-03 Markov E=    -408.9334002     t=   691337.7
Qu     171618 E=     -388.5828670864 steps=  705 RMS= 0.85087E-03 Markov E=    -408.9334002     t=   691340.2
Qu     171619 E=     -401.9103451180 steps=  472 RMS= 0.96426E-03 Markov E=    -408.9334002     t=   691341.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171620  did not converge
Qu     171620 E=   165138.6437604948 steps= 6458 RMS= 0.25781E-02 Markov E=    -408.9334002     t=   691371.1
Qu     171621 E=     -392.2947599872 steps=  630 RMS= 0.71812E-03 Markov E=    -408.9334002     t=   691373.2
Qu     171622 E=     -404.9851638393 steps=  524 RMS= 0.98119E-03 Markov E=    -408.9334002     t=   691374.9
Qu     171623 E=     -402.9072396503 steps=  786 RMS= 0.74641E-03 Markov E=    -408.9334002     t=   691377.6
Qu     171624 E=     -397.9603868893 steps=  813 RMS= 0.98014E-03 Markov E=    -408.9334002     t=   691380.5
Qu     171625 E=     -395.2167193177 steps=  378 RMS= 0.86903E-03 Markov E=    -408.9334002     t=   691381.5
Qu     171626 E=     -399.1754750182 steps=  676 RMS= 0.73801E-03 Markov E=    -408.9334002     t=   691383.9
Qu     171627 E=     -382.3198985399 steps= 1119 RMS= 0.74753E-03 Markov E=    -408.9334002     t=   691388.1
Qu     171628 E=     -390.3409647209 steps=  682 RMS= 0.92326E-03 Markov E=    -408.9334002     t=   691390.4
Qu     171629 E=     -408.9333844222 steps=  321 RMS= 0.91489E-03 Markov E=    -408.9334002     t=   691391.4
Qu     171630 E=     -408.9334084247 steps=  375 RMS= 0.99431E-03 Markov E=    -408.9333844     t=   691392.4
Qu     171631 E=     -408.9334064683 steps=  378 RMS= 0.87716E-03 Markov E=    -408.9334084     t=   691393.4
Qu     171632 E=     -408.9486989406 steps=  782 RMS= 0.77826E-03 Markov E=    -408.9334065     t=   691396.2
Qu     171633 E=     -396.9648588952 steps=  880 RMS= 0.80438E-03 Markov E=    -408.9486989     t=   691399.4
Qu     171634 E=     -388.1128266999 steps=  605 RMS= 0.91647E-03 Markov E=    -408.9486989     t=   691401.3
Qu     171635 E=     -404.8964737814 steps=  446 RMS= 0.94754E-03 Markov E=    -408.9486989     t=   691402.6
Qu     171636 E=     -408.9487107855 steps=  527 RMS= 0.86402E-03 Markov E=    -408.9486989     t=   691404.3
Qu     171637 E=     -396.3708041913 steps=  553 RMS= 0.92241E-03 Markov E=    -408.9487108     t=   691406.0
Qu     171638 E=     -404.8964826312 steps=  402 RMS= 0.95595E-03 Markov E=    -408.9487108     t=   691407.1
Qu     171639 E=     -404.9053670583 steps=  805 RMS= 0.94561E-03 Markov E=    -404.8964826     t=   691409.9
Qu     171640 E=     -404.9390839203 steps=  437 RMS= 0.95539E-03 Markov E=    -404.9053671     t=   691411.2
Qu     171641 E=     -388.5356705339 steps=  948 RMS= 0.69691E-03 Markov E=    -404.9390839     t=   691414.6
Qu     171642 E=     -396.3074724142 steps=  727 RMS= 0.81045E-03 Markov E=    -404.9390839     t=   691417.1
Qu     171643 E=     -397.8487013682 steps=  705 RMS= 0.80548E-03 Markov E=    -404.9390839     t=   691419.5
Qu     171644 E=     -404.9390679700 steps=  354 RMS= 0.99304E-03 Markov E=    -404.9390839     t=   691420.4
Qu     171645 E=     -400.6014717842 steps=  528 RMS= 0.98445E-03 Markov E=    -404.9390680     t=   691422.1
Qu     171646 E=     -397.8376958183 steps=  734 RMS= 0.94783E-03 Markov E=    -404.9390680     t=   691424.6
Qu     171647 E=     -404.9390752903 steps=  346 RMS= 0.94086E-03 Markov E=    -404.9390680     t=   691425.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171648  did not converge
Qu     171648 E=   418585.1202614889 steps= 6563 RMS= 0.49193E-02 Markov E=    -404.9390753     t=   691455.9
Qu     171649 E=     -387.0376149074 steps=  681 RMS= 0.85006E-03 Markov E=    -404.9390753     t=   691458.1
Qu     171650 E=     -404.9391021233 steps=  335 RMS= 0.71713E-03 Markov E=    -404.9390753     t=   691459.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     171651 E=     -386.3758603896 steps=  955 RMS= 0.96638E-03 Markov E=    -404.9391021     t=   691462.4
Qu     171652 E=     -395.9251634009 steps=  443 RMS= 0.98288E-03 Markov E=    -404.9391021     t=   691463.7
Qu     171653 E=     -397.8376829750 steps=  580 RMS= 0.86011E-03 Markov E=    -404.9391021     t=   691465.6
Qu     171654 E=     -399.0650597367 steps=  399 RMS= 0.85294E-03 Markov E=    -404.9391021     t=   691466.7
Qu     171655 E=     -397.8620672196 steps=  579 RMS= 0.71717E-03 Markov E=    -404.9391021     t=   691468.6
Qu     171656 E=     -404.9390965716 steps=  439 RMS= 0.87386E-03 Markov E=    -404.9391021     t=   691469.8
Qu     171657 E=     -395.9252027731 steps=  358 RMS= 0.99849E-03 Markov E=    -404.9390966     t=   691470.8
Qu     171658 E=     -395.9252012181 steps=  388 RMS= 0.90882E-03 Markov E=    -404.9390966     t=   691471.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171659  did not converge
Qu     171659 E=   407359.5775020222 steps= 5070 RMS= 0.16507E-02 Markov E=    -404.9390966     t=   691495.0
Qu     171660 E=     -404.8964795116 steps=  446 RMS= 0.94441E-03 Markov E=    -404.9390966     t=   691496.3
Qu     171661 E=     -404.9145252172 steps=  696 RMS= 0.87072E-03 Markov E=    -404.8964795     t=   691498.7
Qu     171662 E=     -400.4543141741 steps=  521 RMS= 0.95600E-03 Markov E=    -404.9145252     t=   691500.3
Qu     171663 E=     -404.9015344491 steps=  521 RMS= 0.96527E-03 Markov E=    -404.9145252     t=   691501.9
Qu     171664 E=     -404.9029501982 steps=  596 RMS= 0.89513E-03 Markov E=    -404.9015344     t=   691503.9
Qu     171665 E=     -396.5190529121 steps=  690 RMS= 0.88876E-03 Markov E=    -404.9029502     t=   691506.2
Qu     171666 E=     -404.8964902873 steps=  337 RMS= 0.84008E-03 Markov E=    -404.9029502     t=   691507.1
Qu     171667 E=     -404.8964828939 steps=  468 RMS= 0.89270E-03 Markov E=    -404.8964903     t=   691508.5
Qu     171668 E=     -398.4638568609 steps=  367 RMS= 0.95632E-03 Markov E=    -404.8964829     t=   691509.5
Qu     171669 E=     -402.8911225295 steps=  466 RMS= 0.91711E-03 Markov E=    -404.8964829     t=   691510.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171670  did not converge
Qu     171670 E=   407362.8765479501 steps= 6771 RMS= 0.34516E-01 Markov E=    -402.8911225     t=   691542.1
Qu     171671 E=     -404.7866263510 steps=  396 RMS= 0.94548E-03 Markov E=    -402.8911225     t=   691543.2
Qu     171672 E=     -402.8910863216 steps=  350 RMS= 0.97839E-03 Markov E=    -404.7866264     t=   691544.1
Qu     171673 E=     -404.7866271907 steps=  419 RMS= 0.84114E-03 Markov E=    -402.8910863     t=   691545.3
Qu     171674 E=     -398.9951747655 steps=  627 RMS= 0.93587E-03 Markov E=    -404.7866272     t=   691547.4
Qu     171675 E=     -406.3170305452 steps=  916 RMS= 0.95319E-03 Markov E=    -404.7866272     t=   691550.8
Qu     171676 E=     -406.3161317711 steps=  339 RMS= 0.91121E-03 Markov E=    -406.3170305     t=   691551.7
Qu     171677 E=     -385.1856409515 steps=  861 RMS= 0.71759E-03 Markov E=    -406.3161318     t=   691554.8
Qu     171678 E=     -401.3209527534 steps=  462 RMS= 0.87309E-03 Markov E=    -406.3161318     t=   691556.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171679  did not converge
Qu     171679 E=     -394.7930867127 steps=  992 RMS= 0.59001E-02 Markov E=    -406.3161318     t=   691560.0
Qu     171680 E=     -393.8134148139 steps=  409 RMS= 0.86072E-03 Markov E=    -406.3161318     t=   691561.1
Qu     171681 E=     -394.0217736495 steps=  446 RMS= 0.98457E-03 Markov E=    -406.3161318     t=   691562.4
Qu     171682 E=     -399.4996694754 steps=  437 RMS= 0.90864E-03 Markov E=    -406.3161318     t=   691563.6
Qu     171683 E=     -406.3161291108 steps=  368 RMS= 0.88457E-03 Markov E=    -406.3161318     t=   691564.6
Qu     171684 E=     -401.3209252382 steps=  389 RMS= 0.82506E-03 Markov E=    -406.3161291     t=   691565.7
Qu     171685 E=     -385.7696438176 steps=  930 RMS= 0.88620E-03 Markov E=    -406.3161291     t=   691569.0
Qu     171686 E=     -395.9159065957 steps=  607 RMS= 0.88906E-03 Markov E=    -406.3161291     t=   691571.0
Qu     171687 E=     -400.8090585636 steps=  399 RMS= 0.98104E-03 Markov E=    -406.3161291     t=   691572.1
Qu     171688 E=     -398.2251890147 steps=  595 RMS= 0.67794E-03 Markov E=    -406.3161291     t=   691574.1
Qu     171689 E=     -394.5314842111 steps=  477 RMS= 0.95835E-03 Markov E=    -406.3161291     t=   691575.5
Qu     171690 E=     -404.9851693960 steps=  622 RMS= 0.86728E-03 Markov E=    -406.3161291     t=   691577.5
Qu     171691 E=     -406.3160973703 steps=  389 RMS= 0.99067E-03 Markov E=    -406.3161291     t=   691578.6
Qu     171692 E=     -392.0846183386 steps=  649 RMS= 0.92018E-03 Markov E=    -406.3160974     t=   691580.8
Qu     171693 E=     -387.8438613000 steps=  882 RMS= 0.67890E-03 Markov E=    -406.3160974     t=   691584.1
Qu     171694 E=     -401.3209502266 steps=  658 RMS= 0.96828E-03 Markov E=    -406.3160974     t=   691586.3
Qu     171695 E=     -401.3209553543 steps=  573 RMS= 0.95355E-03 Markov E=    -406.3160974     t=   691588.1
Qu     171696 E=     -395.9158717483 steps=  743 RMS= 0.93851E-03 Markov E=    -406.3160974     t=   691590.7
Qu     171697 E=     -392.2519334072 steps=  518 RMS= 0.71131E-03 Markov E=    -406.3160974     t=   691592.3
Qu     171698 E=     -400.8090695971 steps=  459 RMS= 0.86839E-03 Markov E=    -406.3160974     t=   691593.7
Qu     171699 E=     -401.3209515078 steps=  541 RMS= 0.97222E-03 Markov E=    -406.3160974     t=   691595.4
Qu     171700 E=     -406.3161293809 steps=  443 RMS= 0.97340E-03 Markov E=    -406.3160974     t=   691596.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     171701 E=     -400.8090704444 steps=  416 RMS= 0.85906E-03 Markov E=    -406.3161294     t=   691597.9
Qu     171702 E=     -406.3161330153 steps=  806 RMS= 0.74684E-03 Markov E=    -406.3161294     t=   691600.8
Qu     171703 E=     -406.3161274550 steps=  349 RMS= 0.68505E-03 Markov E=    -406.3161330     t=   691601.7
Qu     171704 E=     -401.3209349716 steps=  442 RMS= 0.79670E-03 Markov E=    -406.3161275     t=   691603.0
Qu     171705 E=     -389.7895684554 steps=  787 RMS= 0.97365E-03 Markov E=    -406.3161275     t=   691605.9
Qu     171706 E=     -390.8767317611 steps=  706 RMS= 0.90566E-03 Markov E=    -406.3161275     t=   691608.3
Qu     171707 E=     -401.3209464035 steps=  461 RMS= 0.84601E-03 Markov E=    -406.3161275     t=   691609.6
Qu     171708 E=     -406.3161026171 steps=  439 RMS= 0.92670E-03 Markov E=    -406.3161275     t=   691610.9
Qu     171709 E=     -400.8090653662 steps=  402 RMS= 0.88633E-03 Markov E=    -406.3161026     t=   691612.0
Qu     171710 E=     -406.3161293318 steps=  393 RMS= 0.89400E-03 Markov E=    -406.3161026     t=   691613.1
Qu     171711 E=     -400.8090406178 steps=  409 RMS= 0.98354E-03 Markov E=    -406.3161293     t=   691614.2
Qu     171712 E=     -406.3161255336 steps=  390 RMS= 0.98973E-03 Markov E=    -406.3161293     t=   691615.3
Qu     171713 E=     -406.3161239598 steps=  318 RMS= 0.79886E-03 Markov E=    -406.3161255     t=   691616.1
Qu     171714 E=     -389.7712343892 steps= 1030 RMS= 0.96936E-03 Markov E=    -406.3161240     t=   691619.9
Qu     171715 E=     -394.7464637060 steps=  409 RMS= 0.90517E-03 Markov E=    -406.3161240     t=   691621.1
Qu     171716 E=     -391.9986859012 steps=  690 RMS= 0.93383E-03 Markov E=    -406.3161240     t=   691623.5
Qu     171717 E=     -406.3161233307 steps=  311 RMS= 0.93922E-03 Markov E=    -406.3161240     t=   691624.2
Qu     171718 E=     -406.3161276108 steps=  741 RMS= 0.76588E-03 Markov E=    -406.3161233     t=   691626.9
Qu     171719 E=     -398.7331379647 steps=  886 RMS= 0.97585E-03 Markov E=    -406.3161276     t=   691630.1
Qu     171720 E=     -404.9994664502 steps=  513 RMS= 0.86586E-03 Markov E=    -406.3161276     t=   691631.6
Qu     171721 E=     -391.9067938152 steps=  714 RMS= 0.99853E-03 Markov E=    -406.3161276     t=   691634.0
Qu     171722 E=     -401.3209325918 steps=  402 RMS= 0.97692E-03 Markov E=    -406.3161276     t=   691635.2
Qu     171723 E=     -400.8090529325 steps=  411 RMS= 0.97932E-03 Markov E=    -406.3161276     t=   691636.3
Qu     171724 E=     -401.3209486583 steps=  487 RMS= 0.84121E-03 Markov E=    -406.3161276     t=   691637.8
Qu     171725 E=     -406.3161425222 steps=  448 RMS= 0.92627E-03 Markov E=    -406.3161276     t=   691639.1
Qu     171726 E=     -406.3161229587 steps=  302 RMS= 0.99090E-03 Markov E=    -406.3161425     t=   691639.9
Qu     171727 E=     -401.3208757367 steps=  357 RMS= 0.95207E-03 Markov E=    -406.3161230     t=   691640.8
Qu     171728 E=     -405.0024517077 steps=  658 RMS= 0.94977E-03 Markov E=    -406.3161230     t=   691643.0
Qu     171729 E=     -395.5838028262 steps=  617 RMS= 0.86698E-03 Markov E=    -406.3161230     t=   691645.1
Qu     171730 E=     -400.8090392613 steps=  725 RMS= 0.88311E-03 Markov E=    -406.3161230     t=   691647.6
Qu     171731 E=     -406.3161304921 steps=  406 RMS= 0.86967E-03 Markov E=    -406.3161230     t=   691648.7
Qu     171732 E=     -404.9851688300 steps=  477 RMS= 0.80047E-03 Markov E=    -406.3161305     t=   691650.1
Qu     171733 E=     -400.1419621727 steps=  709 RMS= 0.85093E-03 Markov E=    -406.3161305     t=   691652.6
Qu     171734 E=     -404.9851584747 steps=  518 RMS= 0.97898E-03 Markov E=    -406.3161305     t=   691654.2
Qu     171735 E=     -390.2859710378 steps= 1087 RMS= 0.71814E-03 Markov E=    -406.3161305     t=   691658.2
Qu     171736 E=     -406.3161036040 steps=  365 RMS= 0.96792E-03 Markov E=    -406.3161305     t=   691659.2
Qu     171737 E=     -400.8090303198 steps=  671 RMS= 0.67203E-03 Markov E=    -406.3161036     t=   691661.5
Qu     171738 E=     -391.2800629928 steps=  444 RMS= 0.94212E-03 Markov E=    -406.3161036     t=   691662.7
Qu     171739 E=     -394.6007681122 steps= 1032 RMS= 0.78977E-03 Markov E=    -406.3161036     t=   691666.6
Qu     171740 E=     -408.5879110425 steps=  569 RMS= 0.74608E-03 Markov E=    -406.3161036     t=   691668.4
Qu     171741 E=     -406.0260146285 steps=  467 RMS= 0.71215E-03 Markov E=    -408.5879110     t=   691669.8
Qu     171742 E=     -408.5879040581 steps=  363 RMS= 0.98862E-03 Markov E=    -408.5879110     t=   691670.7
Qu     171743 E=     -388.9350885809 steps=  493 RMS= 0.86017E-03 Markov E=    -408.5879041     t=   691672.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171744  did not converge
Qu     171744 E=   942172.5567715513 steps= 8467 RMS= 0.20429E-01 Markov E=    -408.5879041     t=   691711.4
Qu     171745 E=     -408.5879094923 steps=  413 RMS= 0.53026E-03 Markov E=    -408.5879041     t=   691712.6
Qu     171746 E=     -408.5878371098 steps=  325 RMS= 0.98718E-03 Markov E=    -408.5879095     t=   691713.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171747  did not converge
Qu     171747 E=   418573.5241501814 steps= 5189 RMS= 0.10766E-01 Markov E=    -408.5878371     t=   691737.1
Qu     171748 E=     -405.0315546755 steps=  663 RMS= 0.90014E-03 Markov E=    -408.5878371     t=   691739.3
Qu     171749 E=     -404.5166674097 steps=  758 RMS= 0.83031E-03 Markov E=    -408.5878371     t=   691742.0
Qu     171750 E=     -404.5164742738 steps=  455 RMS= 0.88573E-03 Markov E=    -408.5878371     t=   691743.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     171751 E=     -404.5164688697 steps=  462 RMS= 0.84925E-03 Markov E=    -408.5878371     t=   691744.7
Qu     171752 E=     -392.5279063974 steps= 1083 RMS= 0.83250E-03 Markov E=    -408.5878371     t=   691748.7
WARNING - Quench  171753  did not converge
Qu     171753 E=   563080.3210446587 steps=10000 RMS= 0.79884     Markov E=    -408.5878371     t=   691794.6
Qu     171754 E=     -404.5164801753 steps=  516 RMS= 0.68770E-03 Markov E=    -408.5878371     t=   691796.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171755  did not converge
Qu     171755 E=   147627.3416710820 steps= 6605 RMS= 0.20252E-02 Markov E=    -408.5878371     t=   691825.7
Qu     171756 E=     -408.5878857239 steps=  394 RMS= 0.93314E-03 Markov E=    -408.5878371     t=   691826.7
Qu     171757 E=     -392.1082556625 steps=  716 RMS= 0.91627E-03 Markov E=    -408.5878857     t=   691829.1
Qu     171758 E=     -397.2482145371 steps=  855 RMS= 0.94468E-03 Markov E=    -408.5878857     t=   691832.3
Qu     171759 E=     -408.5879136637 steps=  465 RMS= 0.96808E-03 Markov E=    -408.5878857     t=   691833.6
Qu     171760 E=     -404.5164371307 steps=  557 RMS= 0.84095E-03 Markov E=    -408.5879137     t=   691835.5
Qu     171761 E=     -399.6986681752 steps=  446 RMS= 0.88354E-03 Markov E=    -408.5879137     t=   691836.8
Qu     171762 E=     -406.3533160439 steps=  424 RMS= 0.97685E-03 Markov E=    -408.5879137     t=   691838.0
Qu     171763 E=     -389.7232528256 steps=  599 RMS= 0.96610E-03 Markov E=    -408.5879137     t=   691840.0
Qu     171764 E=     -395.8406309222 steps=  631 RMS= 0.94030E-03 Markov E=    -408.5879137     t=   691842.1
Qu     171765 E=     -404.5318476179 steps=  476 RMS= 0.84950E-03 Markov E=    -408.5879137     t=   691843.5
Qu     171766 E=     -404.5286420353 steps=  494 RMS= 0.99127E-03 Markov E=    -408.5879137     t=   691845.0
Qu     171767 E=     -404.5286259180 steps=  484 RMS= 0.98684E-03 Markov E=    -408.5879137     t=   691846.5
Qu     171768 E=     -404.5164549991 steps=  449 RMS= 0.97584E-03 Markov E=    -408.5879137     t=   691847.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171769  did not converge
Qu     171769 E=   147613.3735003006 steps= 4548 RMS= 0.12318E-02 Markov E=    -408.5879137     t=   691868.3
Qu     171770 E=     -408.5878976847 steps=  373 RMS= 0.97772E-03 Markov E=    -408.5879137     t=   691869.3
Qu     171771 E=     2096.6111839446 steps= 1106 RMS= 0.72379E-03 Markov E=    -408.5878977     t=   691873.4
Qu     171772 E=     -404.5166535295 steps=  887 RMS= 0.95284E-03 Markov E=    -408.5878977     t=   691876.6
Qu     171773 E=     -404.0371567985 steps=  369 RMS= 0.92050E-03 Markov E=    -408.5878977     t=   691877.6
Qu     171774 E=     -404.5164557280 steps=  690 RMS= 0.99538E-03 Markov E=    -408.5878977     t=   691880.0
Qu     171775 E=     -405.3655410756 steps=  537 RMS= 0.99193E-03 Markov E=    -408.5878977     t=   691881.7
Qu     171776 E=     -388.7661189726 steps=  659 RMS= 0.94169E-03 Markov E=    -408.5878977     t=   691883.9
Qu     171777 E=     -408.5879075343 steps=  512 RMS= 0.90954E-03 Markov E=    -408.5878977     t=   691885.5
Qu     171778 E=     -398.4897398621 steps=  464 RMS= 0.90006E-03 Markov E=    -408.5879075     t=   691886.8
Qu     171779 E=     -388.6219001345 steps=  755 RMS= 0.81226E-03 Markov E=    -408.5879075     t=   691889.4
Qu     171780 E=     -406.3533118073 steps=  353 RMS= 0.84715E-03 Markov E=    -408.5879075     t=   691890.3
Qu     171781 E=     -393.1073955398 steps=  594 RMS= 0.76624E-03 Markov E=    -408.5879075     t=   691892.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171782  did not converge
Qu     171782 E=     -372.6216746735 steps=  996 RMS=  2.1909     Markov E=    -408.5879075     t=   691896.0
Qu     171783 E=     -404.5188877629 steps=  527 RMS= 0.94326E-03 Markov E=    -408.5879075     t=   691897.6
Qu     171784 E=     -404.5164593091 steps=  442 RMS= 0.98775E-03 Markov E=    -408.5879075     t=   691898.9
Qu     171785 E=     -404.5164693062 steps=  570 RMS= 0.91561E-03 Markov E=    -408.5879075     t=   691900.8
Qu     171786 E=     -399.6337294527 steps=  438 RMS= 0.85910E-03 Markov E=    -408.5879075     t=   691902.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171787  did not converge
Qu     171787 E=     3293.7071864505 steps=  992 RMS= 0.50327E-01 Markov E=    -408.5879075     t=   691905.8
Qu     171788 E=     -408.5878954438 steps=  346 RMS= 0.96764E-03 Markov E=    -408.5879075     t=   691906.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171789  did not converge
Qu     171789 E=   418580.7360169386 steps= 6377 RMS= 0.21354E-02 Markov E=    -408.5878954     t=   691935.9
Qu     171790 E=     -389.9530729629 steps=  647 RMS= 0.94982E-03 Markov E=    -408.5878954     t=   691938.1
Qu     171791 E=     -385.3463203358 steps=  808 RMS= 0.97462E-03 Markov E=    -408.5878954     t=   691940.9
Qu     171792 E=     -394.0396796151 steps=  682 RMS= 0.95833E-03 Markov E=    -408.5878954     t=   691943.2
Qu     171793 E=     -404.5164382092 steps=  461 RMS= 0.90460E-03 Markov E=    -408.5878954     t=   691944.6
Qu     171794 E=     -407.3558398740 steps=  400 RMS= 0.92697E-03 Markov E=    -408.5878954     t=   691945.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171795  did not converge
Qu     171795 E=   159513.2205456265 steps= 5776 RMS= 0.12199E-01 Markov E=    -408.5878954     t=   691971.8
Qu     171796 E=     -387.5596652668 steps=  784 RMS= 0.88728E-03 Markov E=    -408.5878954     t=   691974.6
Qu     171797 E=     -384.1920430539 steps=  583 RMS= 0.99635E-03 Markov E=    -408.5878954     t=   691976.4
Qu     171798 E=     -406.0259915119 steps=  361 RMS= 0.94476E-03 Markov E=    -408.5878954     t=   691977.4
Qu     171799 E=     -404.5164745041 steps=  482 RMS= 0.94460E-03 Markov E=    -408.5878954     t=   691978.8
Qu     171800 E=     -399.3805556454 steps=  639 RMS= 0.81147E-03 Markov E=    -404.5164745     t=   691981.0
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     171801 E=     -401.6191803573 steps=  382 RMS= 0.99447E-03 Markov E=    -404.5164745     t=   691982.1
Qu     171802 E=     -401.6191179307 steps=  367 RMS= 0.99452E-03 Markov E=    -401.6191804     t=   691983.1
Qu     171803 E=     -393.5586868392 steps=  499 RMS= 0.59779E-03 Markov E=    -401.6191179     t=   691984.6
Qu     171804 E=     -401.6191329430 steps=  379 RMS= 0.90854E-03 Markov E=    -401.6191179     t=   691985.6
Qu     171805 E=     -394.8473503634 steps=  500 RMS= 0.90258E-03 Markov E=    -401.6191329     t=   691987.1
Qu     171806 E=     2086.0877965603 steps=  517 RMS= 0.97509E-03 Markov E=    -401.6191329     t=   691988.7
Qu     171807 E=     -389.6439747242 steps=  611 RMS= 0.77085E-03 Markov E=    -401.6191329     t=   691990.7
Qu     171808 E=     -402.0824753843 steps=  427 RMS= 0.91857E-03 Markov E=    -401.6191329     t=   691992.0
Qu     171809 E=     -400.9215885777 steps=  434 RMS= 0.92364E-03 Markov E=    -402.0824754     t=   691993.2
Qu     171810 E=     -404.9966669838 steps=  709 RMS= 0.69744E-03 Markov E=    -400.9215886     t=   691995.7
Qu     171811 E=     -382.3981288859 steps=  723 RMS= 0.88316E-03 Markov E=    -404.9966670     t=   691998.2
Qu     171812 E=     -404.9837281993 steps=  641 RMS= 0.64993E-03 Markov E=    -404.9966670     t=   692000.3
Qu     171813 E=     -395.7328410262 steps=  861 RMS= 0.86693E-03 Markov E=    -404.9837282     t=   692003.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171814  did not converge
Qu     171814 E=   557937.6879053945 steps= 9279 RMS= 0.13476E-01 Markov E=    -404.9837282     t=   692045.7
Qu     171815 E=     -404.9851570337 steps=  613 RMS= 0.93835E-03 Markov E=    -404.9837282     t=   692047.7
Qu     171816 E=     -404.3292704875 steps=  495 RMS= 0.87728E-03 Markov E=    -404.9851570     t=   692049.3
Qu     171817 E=     -404.3292331839 steps=  617 RMS= 0.98657E-03 Markov E=    -404.3292705     t=   692051.3
Qu     171818 E=     -404.8807784334 steps=  920 RMS= 0.76789E-03 Markov E=    -404.3292332     t=   692054.7
Qu     171819 E=     -404.9267144911 steps=  755 RMS= 0.79467E-03 Markov E=    -404.8807784     t=   692057.3
Qu     171820 E=     -404.9851487620 steps=  546 RMS= 0.71971E-03 Markov E=    -404.9267145     t=   692059.1
Qu     171821 E=     -404.9873146421 steps=  562 RMS= 0.83424E-03 Markov E=    -404.9851488     t=   692060.9
Qu     171822 E=     -408.9334014730 steps=  480 RMS= 0.88584E-03 Markov E=    -404.9873146     t=   692062.3
Qu     171823 E=     -393.0501224264 steps=  680 RMS= 0.90554E-03 Markov E=    -408.9334015     t=   692064.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171824  did not converge
Qu     171824 E=   557874.7944758193 steps= 7126 RMS= 0.10240E-01 Markov E=    -408.9334015     t=   692097.1
Qu     171825 E=     -403.3064949313 steps=  811 RMS= 0.75757E-03 Markov E=    -408.9334015     t=   692100.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171826  did not converge
Qu     171826 E=   557880.1854395625 steps= 5128 RMS= 0.79047E-02 Markov E=    -408.9334015     t=   692123.2
WARNING - Quench  171827  did not converge
Qu     171827 E=  1740587.2360518710 steps=10000 RMS= 0.12412     Markov E=    -408.9334015     t=   692168.8
Qu     171828 E=     -386.9176646766 steps=  838 RMS= 0.75394E-03 Markov E=    -408.9334015     t=   692171.9
Qu     171829 E=     -399.5231594262 steps=  810 RMS= 0.34679E-03 Markov E=    -408.9334015     t=   692174.8
Qu     171830 E=     -408.9333614060 steps=  358 RMS= 0.98854E-03 Markov E=    -408.9334015     t=   692175.7
Qu     171831 E=     -408.9486892282 steps=  385 RMS= 0.93073E-03 Markov E=    -408.9333614     t=   692176.8
Qu     171832 E=     -389.3303054799 steps= 1217 RMS= 0.72171E-03 Markov E=    -408.9486892     t=   692181.4
Qu     171833 E=     -408.9486534461 steps=  337 RMS= 0.91839E-03 Markov E=    -408.9486892     t=   692182.3
Qu     171834 E=     -408.9487095679 steps=  382 RMS= 0.88375E-03 Markov E=    -408.9486534     t=   692183.4
Qu     171835 E=     -390.3429885623 steps=  735 RMS= 0.85761E-03 Markov E=    -408.9487096     t=   692185.9
Qu     171836 E=     -404.8964805158 steps=  422 RMS= 0.72366E-03 Markov E=    -408.9487096     t=   692187.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171837  did not converge
Qu     171837 E=     -389.8550658381 steps=  996 RMS= 0.25280E-01 Markov E=    -408.9487096     t=   692190.9
Qu     171838 E=     2118.0017567098 steps=  769 RMS= 0.69016E-03 Markov E=    -408.9487096     t=   692193.6
Qu     171839 E=     -404.8964824128 steps=  467 RMS= 0.91285E-03 Markov E=    -408.9487096     t=   692195.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171840  did not converge
Qu     171840 E=     -376.6389397933 steps=  990 RMS= 0.12978     Markov E=    -408.9487096     t=   692198.8
Qu     171841 E=     -401.2320873297 steps=  474 RMS= 0.87151E-03 Markov E=    -408.9487096     t=   692200.2
Qu     171842 E=     -404.7976899547 steps=  497 RMS= 0.94567E-03 Markov E=    -408.9487096     t=   692201.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171843  did not converge
Qu     171843 E=     -395.7427792061 steps=  990 RMS= 0.96140E-02 Markov E=    -408.9487096     t=   692205.5
Qu     171844 E=     -404.8964836294 steps=  469 RMS= 0.94666E-03 Markov E=    -408.9487096     t=   692206.9
Qu     171845 E=     -392.3899036827 steps= 1257 RMS= 0.97360E-03 Markov E=    -408.9487096     t=   692211.7
Qu     171846 E=     -404.8964736602 steps=  428 RMS= 0.85420E-03 Markov E=    -408.9487096     t=   692212.9
Qu     171847 E=     -408.6043381370 steps=  453 RMS= 0.90980E-03 Markov E=    -408.9487096     t=   692214.3
Qu     171848 E=     -388.8939070141 steps=  772 RMS= 0.84332E-03 Markov E=    -408.6043381     t=   692216.9
Qu     171849 E=     -404.4331307476 steps=  479 RMS= 0.96094E-03 Markov E=    -408.6043381     t=   692218.4
Qu     171850 E=     -404.4331109846 steps=  504 RMS= 0.79242E-03 Markov E=    -404.4331307     t=   692219.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     171851 E=     -404.4330160468 steps=  552 RMS= 0.97507E-03 Markov E=    -404.4331110     t=   692221.7
Qu     171852 E=     -404.4330962483 steps=  409 RMS= 0.95323E-03 Markov E=    -404.4330160     t=   692222.8
Qu     171853 E=     -388.8831432013 steps=  849 RMS= 0.95430E-03 Markov E=    -404.4330962     t=   692225.8
Qu     171854 E=     -408.6043529665 steps=  484 RMS= 0.99127E-03 Markov E=    -404.4330962     t=   692227.3
Qu     171855 E=     -408.6043497795 steps=  379 RMS= 0.88168E-03 Markov E=    -408.6043530     t=   692228.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171856  did not converge
Qu     171856 E=   401912.6837854230 steps= 5599 RMS= 0.70742E-02 Markov E=    -408.6043498     t=   692254.0
Qu     171857 E=     -408.6043444541 steps=  335 RMS= 0.94421E-03 Markov E=    -408.6043498     t=   692254.9
Qu     171858 E=     -404.4550745835 steps=  696 RMS= 0.81336E-03 Markov E=    -408.6043445     t=   692257.3
Qu     171859 E=     -408.6043144782 steps=  351 RMS= 0.86136E-03 Markov E=    -408.6043445     t=   692258.2
Qu     171860 E=     -404.4550614041 steps=  699 RMS= 0.99348E-03 Markov E=    -408.6043145     t=   692260.6
Qu     171861 E=     -404.4331234721 steps=  372 RMS= 0.89682E-03 Markov E=    -408.6043145     t=   692261.6
Qu     171862 E=     -408.6043479388 steps=  385 RMS= 0.84883E-03 Markov E=    -408.6043145     t=   692262.7
Qu     171863 E=     -404.4331105751 steps=  382 RMS= 0.97539E-03 Markov E=    -408.6043479     t=   692263.7
Qu     171864 E=     -396.5106841763 steps=  719 RMS= 0.98843E-03 Markov E=    -408.6043479     t=   692266.2
Qu     171865 E=     -402.2925284562 steps=  467 RMS= 0.86358E-03 Markov E=    -408.6043479     t=   692267.6
Qu     171866 E=     -391.2894920722 steps=  625 RMS= 0.93276E-03 Markov E=    -408.6043479     t=   692269.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171867  did not converge
Qu     171867 E=   414874.5264896999 steps= 5796 RMS= 0.12600E-01 Markov E=    -408.6043479     t=   692296.2
Qu     171868 E=     -408.5879001718 steps=  382 RMS= 0.96085E-03 Markov E=    -408.6043479     t=   692297.2
Qu     171869 E=     -388.9084614560 steps=  950 RMS= 0.62540E-03 Markov E=    -408.5879002     t=   692300.6
Qu     171870 E=     -393.7966697006 steps=  889 RMS= 0.55245E-03 Markov E=    -408.5879002     t=   692303.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171871  did not converge
Qu     171871 E=   147634.8239161384 steps= 5275 RMS= 0.11498E-02 Markov E=    -408.5879002     t=   692327.1
Qu     171872 E=     -408.5878771438 steps=  413 RMS= 0.99567E-03 Markov E=    -408.5879002     t=   692328.3
Qu     171873 E=     -403.2421042414 steps=  747 RMS= 0.96490E-03 Markov E=    -408.5878771     t=   692330.9
Qu     171874 E=     -385.8141494738 steps=  831 RMS= 0.89066E-03 Markov E=    -408.5878771     t=   692334.0
Qu     171875 E=     -377.0732777664 steps= 1095 RMS= 0.91008E-03 Markov E=    -408.5878771     t=   692338.2
Qu     171876 E=     -408.5878828221 steps=  295 RMS= 0.92977E-03 Markov E=    -408.5878771     t=   692338.9
Qu     171877 E=     -395.8563505031 steps=  508 RMS= 0.99469E-03 Markov E=    -408.5878828     t=   692340.5
Qu     171878 E=     -408.5879005366 steps=  394 RMS= 0.86923E-03 Markov E=    -408.5878828     t=   692341.6
Qu     171879 E=     -390.2632748346 steps=  723 RMS= 0.83332E-03 Markov E=    -408.5879005     t=   692344.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171880  did not converge
Qu     171880 E=   563084.7150985396 steps= 8938 RMS= 0.84318E-02 Markov E=    -408.5879005     t=   692385.1
Qu     171881 E=     -379.2213625144 steps=  771 RMS= 0.92535E-03 Markov E=    -408.5879005     t=   692387.8
Qu     171882 E=     -404.5164605476 steps=  524 RMS= 0.92985E-03 Markov E=    -408.5879005     t=   692389.4
Qu     171883 E=     -386.3150985555 steps=  656 RMS= 0.92006E-03 Markov E=    -408.5879005     t=   692391.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171884  did not converge
Qu     171884 E=  1644854.8190020230 steps= 9280 RMS= 0.45546E-01 Markov E=    -408.5879005     t=   692434.5
Qu     171885 E=     -398.7178276795 steps=  630 RMS= 0.81317E-03 Markov E=    -408.5879005     t=   692436.7
Qu     171886 E=     -388.6987751497 steps=  586 RMS= 0.82992E-03 Markov E=    -408.5879005     t=   692438.5
Qu     171887 E=     -395.2647734370 steps=  932 RMS= 0.90482E-03 Markov E=    -408.5879005     t=   692441.9
Qu     171888 E=     -404.5164569888 steps=  477 RMS= 0.88982E-03 Markov E=    -408.5879005     t=   692443.4
Qu     171889 E=     -404.5164462234 steps=  411 RMS= 0.95374E-03 Markov E=    -408.5879005     t=   692444.5
Qu     171890 E=     -404.3806143797 steps=  836 RMS= 0.64321E-03 Markov E=    -408.5879005     t=   692447.5
Qu     171891 E=     -391.8444363469 steps=  645 RMS= 0.74893E-03 Markov E=    -408.5879005     t=   692449.7
Qu     171892 E=     -408.5878883511 steps=  399 RMS= 0.98117E-03 Markov E=    -408.5879005     t=   692450.8
Qu     171893 E=     -404.4381786444 steps=  805 RMS= 0.89716E-03 Markov E=    -408.5878884     t=   692453.6
Qu     171894 E=     -399.6337377810 steps=  719 RMS= 0.88651E-03 Markov E=    -408.5878884     t=   692456.1
Qu     171895 E=     -404.5317308433 steps=  507 RMS= 0.83202E-03 Markov E=    -408.5878884     t=   692457.6
Qu     171896 E=     -388.6987406736 steps=  606 RMS= 0.98958E-03 Markov E=    -408.5878884     t=   692459.6
Qu     171897 E=     -389.9848279706 steps=  723 RMS= 0.87519E-03 Markov E=    -408.5878884     t=   692462.2
Qu     171898 E=     2974.4101258310 steps=  657 RMS= 0.88303E-03 Markov E=    -408.5878884     t=   692464.4
Qu     171899 E=     -408.5879123968 steps=  444 RMS= 0.75899E-03 Markov E=    -408.5878884     t=   692465.7
Qu     171900 E=     2116.4961981403 steps=  675 RMS= 0.97283E-03 Markov E=    -408.5879124     t=   692467.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     171901 E=     -404.5164515477 steps=  550 RMS= 0.85396E-03 Markov E=    -408.5879124     t=   692469.7
Qu     171902 E=     -404.5286019262 steps=  654 RMS= 0.98393E-03 Markov E=    -408.5879124     t=   692471.9
Qu     171903 E=     -387.1327038371 steps=  616 RMS= 0.95742E-03 Markov E=    -408.5879124     t=   692474.0
Qu     171904 E=     -408.5878912921 steps=  394 RMS= 0.98551E-03 Markov E=    -408.5879124     t=   692475.1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171905  did not converge
Qu     171905 E=   557878.2450539663 steps= 5249 RMS= 0.72432E-02 Markov E=    -408.5878913     t=   692499.3
Qu     171906 E=     -404.5164262636 steps=  508 RMS= 0.91463E-03 Markov E=    -408.5878913     t=   692500.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171907  did not converge
Qu     171907 E=   557877.1694779437 steps= 6979 RMS= 0.63511E-02 Markov E=    -408.5878913     t=   692532.9
Qu     171908 E=     -404.1512159616 steps=  837 RMS= 0.71338E-03 Markov E=    -408.5878913     t=   692535.8
Qu     171909 E=     -408.5879067718 steps=  477 RMS= 0.99167E-03 Markov E=    -408.5878913     t=   692537.3
Qu     171910 E=     -388.4583730399 steps=  619 RMS= 0.82509E-03 Markov E=    -408.5879068     t=   692539.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171911  did not converge
Qu     171911 E=   147670.2341993089 steps= 3917 RMS= 0.37735E-02 Markov E=    -408.5879068     t=   692556.8
Qu     171912 E=     -404.5164544894 steps=  559 RMS= 0.98350E-03 Markov E=    -408.5879068     t=   692558.6
Qu     171913 E=     -397.2500582229 steps=  763 RMS= 0.84174E-03 Markov E=    -408.5879068     t=   692561.3
Qu     171914 E=     -388.5717223376 steps=  664 RMS= 0.94465E-03 Markov E=    -408.5879068     t=   692563.6
Qu     171915 E=     -404.5164710826 steps=  511 RMS= 0.95002E-03 Markov E=    -408.5879068     t=   692565.2
Qu     171916 E=     -408.5878992072 steps=  355 RMS= 0.99061E-03 Markov E=    -408.5879068     t=   692566.1
Qu     171917 E=     -404.5315545220 steps=  619 RMS= 0.92073E-03 Markov E=    -408.5878992     t=   692568.2
Qu     171918 E=     -379.5773743862 steps=  832 RMS= 0.75441E-03 Markov E=    -408.5878992     t=   692571.1
Qu     171919 E=     -389.5136749041 steps=  767 RMS= 0.76618E-03 Markov E=    -408.5878992     t=   692573.8
Qu     171920 E=     -404.5351417728 steps=  763 RMS= 0.83821E-03 Markov E=    -408.5878992     t=   692576.4
Qu     171921 E=     -404.5164723135 steps=  443 RMS= 0.92306E-03 Markov E=    -404.5351418     t=   692577.7
Qu     171922 E=     -404.5163702481 steps=  681 RMS= 0.80841E-03 Markov E=    -404.5164723     t=   692580.0
Qu     171923 E=     -404.5164549232 steps=  344 RMS= 0.79562E-03 Markov E=    -404.5163702     t=   692581.0
Qu     171924 E=     -404.5319675376 steps=  668 RMS= 0.89528E-03 Markov E=    -404.5164549     t=   692583.3
Qu     171925 E=     -389.5136980057 steps=  596 RMS= 0.98940E-03 Markov E=    -404.5319675     t=   692585.2
Qu     171926 E=     -404.5164518503 steps=  509 RMS= 0.93287E-03 Markov E=    -404.5319675     t=   692586.7
Qu     171927 E=     -404.5164607194 steps=  566 RMS= 0.86152E-03 Markov E=    -404.5164519     t=   692588.6
Qu     171928 E=     -404.5164546905 steps=  516 RMS= 0.59217E-03 Markov E=    -404.5164607     t=   692590.2
Qu     171929 E=     -404.5190327702 steps=  762 RMS= 0.95164E-03 Markov E=    -404.5164547     t=   692592.9
Qu     171930 E=     -404.5164773686 steps=  547 RMS= 0.80796E-03 Markov E=    -404.5190328     t=   692594.6
Qu     171931 E=     -408.5878896871 steps=  628 RMS= 0.97416E-03 Markov E=    -404.5164774     t=   692596.8
Qu     171932 E=     -400.4572819458 steps=  711 RMS= 0.82724E-03 Markov E=    -408.5878897     t=   692599.2
Qu     171933 E=     -408.5879025455 steps=  390 RMS= 0.89477E-03 Markov E=    -408.5878897     t=   692600.3
Qu     171934 E=     -408.5878836372 steps=  322 RMS= 0.91968E-03 Markov E=    -408.5879025     t=   692601.2
Qu     171935 E=     -399.6337344499 steps=  500 RMS= 0.99886E-03 Markov E=    -408.5878836     t=   692602.7
Qu     171936 E=     -377.6720668719 steps=  793 RMS= 0.98559E-03 Markov E=    -408.5878836     t=   692605.4
Qu     171937 E=     -397.1914252560 steps=  879 RMS= 0.82020E-03 Markov E=    -408.5878836     t=   692608.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171938  did not converge
Qu     171938 E=   557942.9596558259 steps= 7456 RMS= 0.10985E-01 Markov E=    -408.5878836     t=   692642.3
Qu     171939 E=     -408.5879161884 steps=  445 RMS= 0.85919E-03 Markov E=    -408.5878836     t=   692643.6
Qu     171940 E=     -404.5164224981 steps=  605 RMS= 0.64047E-03 Markov E=    -408.5879162     t=   692645.6
Qu     171941 E=     -397.1914301766 steps=  648 RMS= 0.70456E-03 Markov E=    -408.5879162     t=   692647.8
Qu     171942 E=     -403.8796541919 steps=  881 RMS= 0.91435E-03 Markov E=    -408.5879162     t=   692651.0
Qu     171943 E=     -390.6418971742 steps=  748 RMS= 0.76750E-03 Markov E=    -408.5879162     t=   692653.7
Qu     171944 E=     -408.5878644691 steps=  685 RMS= 0.80271E-03 Markov E=    -408.5879162     t=   692656.0
Qu     171945 E=     -408.5878623952 steps=  319 RMS= 0.92293E-03 Markov E=    -408.5878645     t=   692656.8
Qu     171946 E=     -408.6043543655 steps=  552 RMS= 0.65755E-03 Markov E=    -408.5878624     t=   692658.6
Qu     171947 E=     -395.5477236324 steps=  797 RMS= 0.91078E-03 Markov E=    -408.6043544     t=   692661.5
Qu     171948 E=     -408.6043384334 steps=  539 RMS= 0.66255E-03 Markov E=    -408.6043544     t=   692663.2
Qu     171949 E=     -392.2850433378 steps=  821 RMS= 0.83185E-03 Markov E=    -408.6043384     t=   692666.2
Qu     171950 E=     -408.6043421861 steps=  414 RMS= 0.87505E-03 Markov E=    -408.6043384     t=   692667.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     171951 E=     -395.7977621057 steps=  599 RMS= 0.98558E-03 Markov E=    -408.6043422     t=   692669.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171952  did not converge
Qu     171952 E=   147670.3474253491 steps= 5280 RMS= 0.80388E-02 Markov E=    -408.6043422     t=   692693.3
Qu     171953 E=     -404.4331185635 steps=  555 RMS= 0.85200E-03 Markov E=    -408.6043422     t=   692695.1
Qu     171954 E=     -404.4331112847 steps=  377 RMS= 0.94411E-03 Markov E=    -404.4331186     t=   692696.1
Qu     171955 E=     -408.6043129766 steps=  389 RMS= 0.92731E-03 Markov E=    -404.4331113     t=   692697.3
Qu     171956 E=     -404.4331156748 steps=  516 RMS= 0.92633E-03 Markov E=    -408.6043130     t=   692698.9
Qu     171957 E=     -403.1201288379 steps=  475 RMS= 0.95461E-03 Markov E=    -408.6043130     t=   692700.3
Qu     171958 E=     -393.3220179845 steps=  420 RMS= 0.78995E-03 Markov E=    -408.6043130     t=   692701.5
Qu     171959 E=     -393.4598414480 steps=  501 RMS= 0.86985E-03 Markov E=    -408.6043130     t=   692703.0
Qu     171960 E=     -405.8746630106 steps=  500 RMS= 0.90060E-03 Markov E=    -408.6043130     t=   692704.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171961  did not converge
Qu     171961 E=   557870.5278725429 steps= 4204 RMS= 0.20380E-01 Markov E=    -408.6043130     t=   692723.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171962  did not converge
Qu     171962 E=     -395.0057848052 steps=  994 RMS= 0.15546     Markov E=    -408.6043130     t=   692727.2
Qu     171963 E=     -386.1821209073 steps=  560 RMS= 0.90885E-03 Markov E=    -408.6043130     t=   692729.0
Qu     171964 E=     -408.6043198212 steps=  350 RMS= 0.85186E-03 Markov E=    -408.6043130     t=   692729.9
WARNING - Quench  171965  did not converge
Qu     171965 E=   605417.7527204603 steps=10000 RMS= 0.77062     Markov E=    -408.6043198     t=   692776.2
Qu     171966 E=     -408.6043351222 steps=  301 RMS= 0.75415E-03 Markov E=    -408.6043198     t=   692777.0
Qu     171967 E=     -404.4550054870 steps=  928 RMS= 0.92365E-03 Markov E=    -408.6043351     t=   692780.4
Qu     171968 E=     -404.4330720111 steps=  730 RMS= 0.78326E-03 Markov E=    -408.6043351     t=   692783.0
Qu     171969 E=     -391.9747893646 steps=  424 RMS= 0.83678E-03 Markov E=    -408.6043351     t=   692784.2
Qu     171970 E=     -408.6043127133 steps=  365 RMS= 0.96494E-03 Markov E=    -408.6043351     t=   692785.2
Qu     171971 E=     3293.8360400126 steps=  824 RMS= 0.93329E-03 Markov E=    -408.6043127     t=   692788.0
Qu     171972 E=     -404.4506940073 steps=  518 RMS= 0.93893E-03 Markov E=    -408.6043127     t=   692789.6
Qu     171973 E=     -404.4393463400 steps=  626 RMS= 0.95244E-03 Markov E=    -408.6043127     t=   692791.6
Qu     171974 E=     3294.0784012917 steps= 1301 RMS= 0.70641E-03 Markov E=    -408.6043127     t=   692796.8
Qu     171975 E=     -400.3506463413 steps=  455 RMS= 0.97205E-03 Markov E=    -408.6043127     t=   692798.1
Qu     171976 E=     -404.4619185607 steps=  595 RMS= 0.97633E-03 Markov E=    -408.6043127     t=   692800.1
Qu     171977 E=     -408.6044077421 steps=  518 RMS= 0.98925E-03 Markov E=    -408.6043127     t=   692801.7
Qu     171978 E=     -404.4331231338 steps=  421 RMS= 0.69158E-03 Markov E=    -408.6044077     t=   692802.9
Qu     171979 E=     -408.6043456092 steps=  443 RMS= 0.84210E-03 Markov E=    -408.6044077     t=   692804.2
Qu     171980 E=     -396.1257136632 steps=  595 RMS= 0.90400E-03 Markov E=    -408.6043456     t=   692806.2
Qu     171981 E=     -408.2155989095 steps=  457 RMS= 0.96541E-03 Markov E=    -408.6043456     t=   692807.5
Qu     171982 E=     -404.4331265983 steps=  465 RMS= 0.90048E-03 Markov E=    -408.2155989     t=   692808.9
Qu     171983 E=     -393.4860278879 steps=  746 RMS= 0.90278E-03 Markov E=    -408.2155989     t=   692811.4
Qu     171984 E=     -404.4353949941 steps=  713 RMS= 0.79171E-03 Markov E=    -408.2155989     t=   692813.9
Qu     171985 E=     2111.9493292495 steps=  877 RMS= 0.67358E-03 Markov E=    -408.2155989     t=   692817.0
Qu     171986 E=     -404.4331359285 steps=  478 RMS= 0.88031E-03 Markov E=    -408.2155989     t=   692818.4
Qu     171987 E=     -395.2949043120 steps=  880 RMS= 0.48255E-03 Markov E=    -408.2155989     t=   692821.6
Qu     171988 E=     -391.6461755517 steps=  635 RMS= 0.61331E-03 Markov E=    -408.2155989     t=   692823.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  171989  did not converge
Qu     171989 E=   418583.9035733694 steps= 6538 RMS= 0.45052E-02 Markov E=    -408.2155989     t=   692853.4
Qu     171990 E=   147673.1088210192 steps= 4282 RMS= 0.76061E-03 Markov E=    -408.2155989     t=   692872.6
Qu     171991 E=     -394.4405993753 steps=  507 RMS= 0.91437E-03 Markov E=    -408.2155989     t=   692874.2
Qu     171992 E=     -404.4330945722 steps=  463 RMS= 0.93693E-03 Markov E=    -408.2155989     t=   692875.5
Qu     171993 E=     -404.4552683192 steps=  412 RMS= 0.82095E-03 Markov E=    -408.2155989     t=   692876.7
Qu     171994 E=     -408.6043509269 steps=  690 RMS= 0.84705E-03 Markov E=    -408.2155989     t=   692879.1
Qu     171995 E=     -394.5088394028 steps=  551 RMS= 0.96429E-03 Markov E=    -408.6043509     t=   692880.9
Qu     171996 E=     -406.2463574660 steps=  404 RMS= 0.80030E-03 Markov E=    -408.6043509     t=   692882.0
Qu     171997 E=     -390.4515722028 steps=  822 RMS= 0.66790E-03 Markov E=    -406.2463575     t=   692885.0
Qu     171998 E=     -400.0056708735 steps=  471 RMS= 0.90467E-03 Markov E=    -406.2463575     t=   692886.4
Qu     171999 E=     -398.0876811298 steps=  595 RMS= 0.72844E-03 Markov E=    -406.2463575     t=   692888.3
Qu     172000 E=     -406.2463674458 steps=  399 RMS= 0.97479E-03 Markov E=    -406.2463575     t=   692889.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     172001 E=     -398.4963641480 steps=  722 RMS= 0.50984E-03 Markov E=    -406.2463674     t=   692892.0
Qu     172002 E=     -387.2297345137 steps=  786 RMS= 0.90988E-03 Markov E=    -406.2463674     t=   692894.7
Qu     172003 E=     -406.2463653029 steps=  425 RMS= 0.93485E-03 Markov E=    -406.2463674     t=   692895.9
Qu     172004 E=     -398.4528367764 steps=  609 RMS= 0.98725E-03 Markov E=    -406.2463653     t=   692898.0
Qu     172005 E=     -399.1211095628 steps=  634 RMS= 0.79216E-03 Markov E=    -406.2463653     t=   692900.1
Qu     172006 E=     -389.6544333182 steps=  543 RMS= 0.89307E-03 Markov E=    -406.2463653     t=   692901.8
Qu     172007 E=     -398.4963234747 steps=  584 RMS= 0.92049E-03 Markov E=    -406.2463653     t=   692903.7
Qu     172008 E=     -388.0596917350 steps=  656 RMS= 0.99335E-03 Markov E=    -406.2463653     t=   692905.9
Qu     172009 E=     -393.3769605123 steps=  711 RMS= 0.92889E-03 Markov E=    -406.2463653     t=   692908.3
Qu     172010 E=     -397.1854981411 steps=  614 RMS= 0.96785E-03 Markov E=    -406.2463653     t=   692910.3
Qu     172011 E=     -406.2463470828 steps=  384 RMS= 0.95429E-03 Markov E=    -406.2463653     t=   692911.4
Qu     172012 E=     -403.2153399498 steps=  637 RMS= 0.92479E-03 Markov E=    -406.2463471     t=   692913.5
Qu     172013 E=     -406.2463578556 steps=  450 RMS= 0.82682E-03 Markov E=    -406.2463471     t=   692914.8
Qu     172014 E=     -387.1747441571 steps=  530 RMS= 0.96416E-03 Markov E=    -406.2463579     t=   692916.4
Qu     172015 E=     -406.0731018991 steps=  474 RMS= 0.99844E-03 Markov E=    -406.2463579     t=   692917.9
Qu     172016 E=     -406.0731037097 steps=  473 RMS= 0.86882E-03 Markov E=    -406.0731019     t=   692919.2
Qu     172017 E=     -384.1507154028 steps=  704 RMS= 0.84227E-03 Markov E=    -406.0731037     t=   692921.8
Qu     172018 E=     -406.0731032673 steps=  292 RMS= 0.97232E-03 Markov E=    -406.0731037     t=   692922.5
Qu     172019 E=     -397.6127368124 steps=  639 RMS= 0.92355E-03 Markov E=    -406.0731033     t=   692924.6
Qu     172020 E=     -398.4528472319 steps=  781 RMS= 0.64466E-03 Markov E=    -406.0731033     t=   692927.4
Qu     172021 E=     -398.5034352068 steps=  413 RMS= 0.99626E-03 Markov E=    -406.0731033     t=   692928.6
Qu     172022 E=     -393.2524713238 steps=  676 RMS= 0.76436E-03 Markov E=    -406.0731033     t=   692930.9
Qu     172023 E=     -398.6793537524 steps=  824 RMS= 0.88162E-03 Markov E=    -406.0731033     t=   692933.8
Qu     172024 E=     -374.1647765312 steps=  679 RMS= 0.74436E-03 Markov E=    -406.0731033     t=   692936.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172025  did not converge
Qu     172025 E=   407370.2245213881 steps= 6102 RMS= 0.89669E-02 Markov E=    -406.0731033     t=   692964.0
Qu     172026 E=     -388.2966113897 steps=  858 RMS= 0.96644E-03 Markov E=    -406.0731033     t=   692967.1
Qu     172027 E=     -406.0730906777 steps=  296 RMS= 0.97137E-03 Markov E=    -406.0731033     t=   692967.8
Qu     172028 E=     -406.0835224870 steps=  562 RMS= 0.74084E-03 Markov E=    -406.0730907     t=   692969.6
Qu     172029 E=     -397.6635290916 steps=  661 RMS= 0.97366E-03 Markov E=    -406.0835225     t=   692971.8
Qu     172030 E=     -397.6634694530 steps=  390 RMS= 0.66545E-03 Markov E=    -406.0835225     t=   692972.8
Qu     172031 E=     -397.6920554056 steps=  734 RMS= 0.76287E-03 Markov E=    -406.0835225     t=   692975.3
Qu     172032 E=     -398.6850219277 steps=  885 RMS= 0.71417E-03 Markov E=    -406.0835225     t=   692978.4
Qu     172033 E=     -402.1610144700 steps=  659 RMS= 0.91006E-03 Markov E=    -406.0835225     t=   692980.5
Qu     172034 E=     -398.5399026764 steps=  660 RMS= 0.99924E-03 Markov E=    -406.0835225     t=   692982.7
Qu     172035 E=     -384.0541291490 steps=  626 RMS= 0.98098E-03 Markov E=    -406.0835225     t=   692984.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172036  did not converge
Qu     172036 E=     -400.1333461738 steps=  984 RMS= 0.66214E-01 Markov E=    -406.0835225     t=   692988.5
Qu     172037 E=     -406.2463436396 steps=  364 RMS= 0.76583E-03 Markov E=    -406.0835225     t=   692989.5
Qu     172038 E=     -403.5159382890 steps=  539 RMS= 0.88966E-03 Markov E=    -406.2463436     t=   692991.2
Qu     172039 E=     -397.9168073827 steps=  368 RMS= 0.92341E-03 Markov E=    -403.5159383     t=   692992.1
Qu     172040 E=     -388.3205284392 steps=  677 RMS= 0.83462E-03 Markov E=    -403.5159383     t=   692994.4
Qu     172041 E=     -385.5239529896 steps=  537 RMS= 0.98907E-03 Markov E=    -403.5159383     t=   692996.0
Qu     172042 E=     -397.9822348184 steps=  829 RMS= 0.98746E-03 Markov E=    -403.5159383     t=   692999.0
Qu     172043 E=     3317.7909105409 steps=  944 RMS= 0.91859E-03 Markov E=    -403.5159383     t=   693002.6
Qu     172044 E=     -391.4476365122 steps=  976 RMS= 0.83084E-03 Markov E=    -403.5159383     t=   693006.1
Qu     172045 E=     -403.5159194355 steps=  357 RMS= 0.96114E-03 Markov E=    -403.5159383     t=   693007.1
Qu     172046 E=     -403.5159200529 steps=  470 RMS= 0.94655E-03 Markov E=    -403.5159194     t=   693008.5
Qu     172047 E=     -396.1315768572 steps=  363 RMS= 0.71141E-03 Markov E=    -403.5159201     t=   693009.4
Qu     172048 E=     -397.9168458162 steps=  619 RMS= 0.86124E-03 Markov E=    -403.5159201     t=   693011.5
Qu     172049 E=     -403.5159273525 steps=  370 RMS= 0.94062E-03 Markov E=    -403.5159201     t=   693012.5
Qu     172050 E=     -388.5775807346 steps=  935 RMS= 0.98891E-03 Markov E=    -403.5159274     t=   693015.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     172051 E=     -392.4747073904 steps=  972 RMS= 0.91676E-03 Markov E=    -403.5159274     t=   693019.4
Qu     172052 E=     -387.0897135861 steps=  497 RMS= 0.82641E-03 Markov E=    -403.5159274     t=   693020.9
Qu     172053 E=     -396.1315585862 steps=  345 RMS= 0.67484E-03 Markov E=    -403.5159274     t=   693021.8
Qu     172054 E=     -402.5958172029 steps=  489 RMS= 0.66102E-03 Markov E=    -403.5159274     t=   693023.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172055  did not converge
Qu     172055 E=  1644856.9465230870 steps= 3977 RMS= 0.50397E-01 Markov E=    -403.5159274     t=   693041.1
Qu     172056 E=     -377.5157634861 steps=  882 RMS= 0.89105E-03 Markov E=    -403.5159274     t=   693044.2
Qu     172057 E=     -396.1315799934 steps=  759 RMS= 0.98823E-03 Markov E=    -403.5159274     t=   693046.8
WARNING - Quench  172058  did not converge
Qu     172058 E=   577581.8757020439 steps=10000 RMS= 0.37471E-01 Markov E=    -403.5159274     t=   693091.5
Qu     172059 E=     -403.5159507227 steps=  415 RMS= 0.88043E-03 Markov E=    -403.5159274     t=   693092.6
Qu     172060 E=     -403.5159377167 steps=  324 RMS= 0.82878E-03 Markov E=    -403.5159507     t=   693093.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172061  did not converge
Qu     172061 E=   418147.2544595290 steps= 6161 RMS= 0.13061E-01 Markov E=    -403.5159377     t=   693121.2
Qu     172062 E=     2104.4914104402 steps=  587 RMS= 0.70987E-03 Markov E=    -403.5159377     t=   693123.1
Qu     172063 E=     -396.2229449105 steps=  422 RMS= 0.97369E-03 Markov E=    -403.5159377     t=   693124.3
Qu     172064 E=     -396.3376676560 steps=  414 RMS= 0.91089E-03 Markov E=    -403.5159377     t=   693125.4
Qu     172065 E=     -396.1315585349 steps=  462 RMS= 0.79265E-03 Markov E=    -403.5159377     t=   693126.8
Qu     172066 E=     -396.1315880758 steps=  402 RMS= 0.92604E-03 Markov E=    -403.5159377     t=   693127.9
Qu     172067 E=     -401.3054041571 steps=  741 RMS= 0.73584E-03 Markov E=    -403.5159377     t=   693130.4
Qu     172068 E=     -393.5185621560 steps=  707 RMS= 0.65232E-03 Markov E=    -403.5159377     t=   693132.9
Qu     172069 E=     -397.9168398474 steps=  706 RMS= 0.94546E-03 Markov E=    -403.5159377     t=   693135.3
Qu     172070 E=     -393.7280531193 steps=  579 RMS= 0.86245E-03 Markov E=    -403.5159377     t=   693137.2
Qu     172071 E=     -397.9896893695 steps=  865 RMS= 0.52612E-03 Markov E=    -403.5159377     t=   693140.3
Qu     172072 E=     -384.5354930477 steps=  802 RMS= 0.95457E-03 Markov E=    -403.5159377     t=   693143.1
Qu     172073 E=     -380.4745709398 steps= 1029 RMS= 0.78919E-03 Markov E=    -403.5159377     t=   693146.9
Qu     172074 E=     -403.5159425929 steps=  365 RMS= 0.99776E-03 Markov E=    -403.5159377     t=   693147.9
Qu     172075 E=     -398.3491534230 steps=  374 RMS= 0.93911E-03 Markov E=    -403.5159426     t=   693148.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172076  did not converge
Qu     172076 E=   418588.7127774030 steps= 7932 RMS= 0.35543E-01 Markov E=    -403.5159426     t=   693184.2
Qu     172077 E=     -391.0049677669 steps=  573 RMS= 0.88987E-03 Markov E=    -403.5159426     t=   693186.0
WARNING - Quench  172078  did not converge
Qu     172078 E=  1644851.4054249200 steps=10000 RMS=  2.1601     Markov E=    -403.5159426     t=   693231.0
Qu     172079 E=     -403.5159165315 steps=  381 RMS= 0.97358E-03 Markov E=    -403.5159426     t=   693232.0
Qu     172080 E=     -406.3522374240 steps=  498 RMS= 0.81168E-03 Markov E=    -403.5159165     t=   693233.6
Qu     172081 E=     -396.8582267992 steps=  660 RMS= 0.87984E-03 Markov E=    -406.3522374     t=   693235.8
Qu     172082 E=     -396.7537698803 steps=  491 RMS= 0.99877E-03 Markov E=    -406.3522374     t=   693237.3
Qu     172083 E=     -406.3522340422 steps=  398 RMS= 0.75509E-03 Markov E=    -406.3522374     t=   693238.4
Qu     172084 E=     -405.7216671190 steps=  479 RMS= 0.97225E-03 Markov E=    -406.3522340     t=   693239.8
Qu     172085 E=     -386.4509445870 steps=  459 RMS= 0.91254E-03 Markov E=    -405.7216671     t=   693241.2
Qu     172086 E=     -395.7729152824 steps=  666 RMS= 0.92259E-03 Markov E=    -405.7216671     t=   693243.5
Qu     172087 E=     -396.3325948703 steps=  475 RMS= 0.97163E-03 Markov E=    -405.7216671     t=   693244.8
Qu     172088 E=     -395.3411772301 steps=  592 RMS= 0.93934E-03 Markov E=    -405.7216671     t=   693246.8
Qu     172089 E=     -397.6808271312 steps=  442 RMS= 0.96965E-03 Markov E=    -405.7216671     t=   693248.1
Qu     172090 E=     -399.7488749270 steps=  433 RMS= 0.80749E-03 Markov E=    -405.7216671     t=   693249.3
Qu     172091 E=     -402.0654832325 steps=  475 RMS= 0.99108E-03 Markov E=    -405.7216671     t=   693250.7
Qu     172092 E=     -396.0765665246 steps=  955 RMS= 0.71772E-03 Markov E=    -405.7216671     t=   693254.3
Qu     172093 E=     -398.1295133387 steps=  391 RMS= 0.91493E-03 Markov E=    -405.7216671     t=   693255.3
Qu     172094 E=     -392.1921975546 steps=  658 RMS= 0.93126E-03 Markov E=    -405.7216671     t=   693257.6
Qu     172095 E=     -405.7216579871 steps=  317 RMS= 0.96089E-03 Markov E=    -405.7216671     t=   693258.4
Qu     172096 E=     -397.0994179535 steps=  406 RMS= 0.89691E-03 Markov E=    -405.7216580     t=   693259.5
Qu     172097 E=     -398.1033235929 steps=  390 RMS= 0.92951E-03 Markov E=    -405.7216580     t=   693260.6
Qu     172098 E=     -405.7215822386 steps=  248 RMS= 0.97937E-03 Markov E=    -405.7216580     t=   693261.2
Qu     172099 E=     -392.7516334297 steps=  407 RMS= 0.93537E-03 Markov E=    -405.7215822     t=   693262.3
Qu     172100 E=     -395.8198977938 steps=  430 RMS= 0.89254E-03 Markov E=    -405.7215822     t=   693263.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     172101 E=     -405.7216762125 steps=  357 RMS= 0.70271E-03 Markov E=    -405.7215822     t=   693264.6
Qu     172102 E=     -406.1707477555 steps=  373 RMS= 0.88847E-03 Markov E=    -405.7216762     t=   693265.6
Qu     172103 E=     -386.3109205911 steps=  840 RMS= 0.85223E-03 Markov E=    -406.1707478     t=   693268.6
Qu     172104 E=     -406.1707487902 steps=  377 RMS= 0.91615E-03 Markov E=    -406.1707478     t=   693269.6
Qu     172105 E=     -389.7799007338 steps=  686 RMS= 0.78869E-03 Markov E=    -406.1707488     t=   693272.0
Qu     172106 E=     -397.5275796653 steps=  402 RMS= 0.76061E-03 Markov E=    -406.1707488     t=   693273.1
Qu     172107 E=     -395.1165313359 steps=  442 RMS= 0.98540E-03 Markov E=    -406.1707488     t=   693274.4
Qu     172108 E=     -405.7216527521 steps=  380 RMS= 0.93880E-03 Markov E=    -406.1707488     t=   693275.4
Qu     172109 E=     -381.9681211794 steps=  855 RMS= 0.78906E-03 Markov E=    -405.7216528     t=   693278.5
Qu     172110 E=     -408.5577899005 steps=  355 RMS= 0.87637E-03 Markov E=    -405.7216528     t=   693279.5
Qu     172111 E=     -403.7623576195 steps=  397 RMS= 0.86261E-03 Markov E=    -408.5577899     t=   693280.6
Qu     172112 E=     -387.8700761094 steps=  672 RMS= 0.86457E-03 Markov E=    -408.5577899     t=   693282.8
Qu     172113 E=     -399.1781243549 steps=  384 RMS= 0.84715E-03 Markov E=    -408.5577899     t=   693283.9
Qu     172114 E=     -397.4013975192 steps=  413 RMS= 0.95715E-03 Markov E=    -408.5577899     t=   693285.0
Qu     172115 E=     -408.5577919752 steps=  364 RMS= 0.77825E-03 Markov E=    -408.5577899     t=   693286.0
Qu     172116 E=     -401.0396818780 steps=  399 RMS= 0.94435E-03 Markov E=    -408.5577920     t=   693287.1
Qu     172117 E=     -396.1114152050 steps=  456 RMS= 0.66806E-03 Markov E=    -408.5577920     t=   693288.4
Qu     172118 E=     -401.0396861496 steps=  402 RMS= 0.88938E-03 Markov E=    -408.5577920     t=   693289.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172119  did not converge
Qu     172119 E=   568063.1872438710 steps= 8471 RMS= 0.38999E-02 Markov E=    -408.5577920     t=   693327.7
Qu     172120 E=     -392.8918477481 steps=  368 RMS= 0.97879E-03 Markov E=    -408.5577920     t=   693328.7
Qu     172121 E=     -401.0396657097 steps=  351 RMS= 0.85074E-03 Markov E=    -408.5577920     t=   693329.7
Qu     172122 E=     -397.4114188164 steps=  520 RMS= 0.97485E-03 Markov E=    -408.5577920     t=   693331.3
Qu     172123 E=     -396.7002464223 steps=  537 RMS= 0.88461E-03 Markov E=    -408.5577920     t=   693333.0
Qu     172124 E=     -386.7479331590 steps=  826 RMS= 0.63327E-03 Markov E=    -408.5577920     t=   693335.9
Qu     172125 E=     -403.2686719087 steps=  497 RMS= 0.98535E-03 Markov E=    -408.5577920     t=   693337.4
Qu     172126 E=     -400.8614553118 steps=  312 RMS= 0.85220E-03 Markov E=    -408.5577920     t=   693338.2
Qu     172127 E=     -397.2603244860 steps=  474 RMS= 0.91351E-03 Markov E=    -408.5577920     t=   693339.6
Qu     172128 E=     -402.4812856218 steps=  690 RMS= 0.80702E-03 Markov E=    -408.5577920     t=   693342.0
Qu     172129 E=     -386.0463497465 steps=  911 RMS= 0.99528E-03 Markov E=    -408.5577920     t=   693345.4
Qu     172130 E=     -392.2577197816 steps= 1174 RMS= 0.96564E-03 Markov E=    -408.5577920     t=   693349.8
Qu     172131 E=     -408.5577878646 steps=  353 RMS= 0.88288E-03 Markov E=    -408.5577920     t=   693350.7
Qu     172132 E=     -408.5577789802 steps=  315 RMS= 0.77454E-03 Markov E=    -408.5577879     t=   693351.5
Qu     172133 E=     -397.0820743453 steps=  624 RMS= 0.95820E-03 Markov E=    -408.5577790     t=   693353.6
Qu     172134 E=     -389.7224287250 steps=  699 RMS= 0.86818E-03 Markov E=    -408.5577790     t=   693356.1
Qu     172135 E=     -401.0497748003 steps=  523 RMS= 0.90692E-03 Markov E=    -408.5577790     t=   693357.7
Qu     172136 E=     -392.5929430896 steps=  561 RMS= 0.85198E-03 Markov E=    -408.5577790     t=   693359.5
Qu     172137 E=     -393.7101310655 steps=  683 RMS= 0.84900E-03 Markov E=    -408.5577790     t=   693361.9
Qu     172138 E=     -393.7102046066 steps=  614 RMS= 0.98378E-03 Markov E=    -408.5577790     t=   693363.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172139  did not converge
Qu     172139 E=   161443.6477048131 steps= 4888 RMS= 0.10061E-01 Markov E=    -408.5577790     t=   693387.5
Qu     172140 E=     -397.0994254676 steps=  452 RMS= 0.95604E-03 Markov E=    -408.5577790     t=   693388.8
Qu     172141 E=     -400.4412431059 steps=  457 RMS= 0.92920E-03 Markov E=    -408.5577790     t=   693390.1
Qu     172142 E=     -391.7509450987 steps=  570 RMS= 0.83002E-03 Markov E=    -408.5577790     t=   693392.0
Qu     172143 E=     -381.7128656922 steps=  517 RMS= 0.99999E-03 Markov E=    -408.5577790     t=   693393.6
Qu     172144 E=     -403.5807993999 steps=  347 RMS= 0.82222E-03 Markov E=    -408.5577790     t=   693394.5
Qu     172145 E=     -403.2687079075 steps=  427 RMS= 0.91756E-03 Markov E=    -408.5577790     t=   693395.7
Qu     172146 E=     -399.9043987427 steps=  659 RMS= 0.76356E-03 Markov E=    -408.5577790     t=   693397.9
Qu     172147 E=     -400.3544262611 steps=  407 RMS= 0.96903E-03 Markov E=    -408.5577790     t=   693399.1
Qu     172148 E=     -387.9997399284 steps=  616 RMS= 0.95997E-03 Markov E=    -408.5577790     t=   693401.1
Qu     172149 E=     -396.9435310521 steps=  613 RMS= 0.92050E-03 Markov E=    -408.5577790     t=   693403.2
Qu     172150 E=     -387.2930355081 steps=  714 RMS= 0.80813E-03 Markov E=    -408.5577790     t=   693405.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     172151 E=     -390.0079805058 steps=  624 RMS= 0.72848E-03 Markov E=    -408.5577790     t=   693407.7
Qu     172152 E=     -395.3335207144 steps=  335 RMS= 0.96958E-03 Markov E=    -408.5577790     t=   693408.6
Qu     172153 E=     -401.5259020787 steps=  441 RMS= 0.99210E-03 Markov E=    -408.5577790     t=   693409.9
Qu     172154 E=     -390.5851227044 steps=  449 RMS= 0.92085E-03 Markov E=    -408.5577790     t=   693411.2
Qu     172155 E=     -402.0451926924 steps=  357 RMS= 0.96327E-03 Markov E=    -408.5577790     t=   693412.1
Qu     172156 E=     -399.8498026741 steps=  345 RMS= 0.88103E-03 Markov E=    -408.5577790     t=   693413.0
Qu     172157 E=     -401.0396768921 steps=  408 RMS= 0.96341E-03 Markov E=    -408.5577790     t=   693414.2
Qu     172158 E=     -393.0773810581 steps=  425 RMS= 0.90476E-03 Markov E=    -408.5577790     t=   693415.4
Qu     172159 E=     -394.9690747496 steps=  704 RMS= 0.95575E-03 Markov E=    -408.5577790     t=   693417.8
Qu     172160 E=     -393.4152953900 steps=  366 RMS= 0.99766E-03 Markov E=    -408.5577790     t=   693418.8
Qu     172161 E=     -397.2503474452 steps=  589 RMS= 0.93944E-03 Markov E=    -408.5577790     t=   693420.7
WARNING - Quench  172162  did not converge
Qu     172162 E=   940250.2506641357 steps=10000 RMS=  2.2259     Markov E=    -408.5577790     t=   693466.6
Qu     172163 E=     -399.7794764486 steps=  355 RMS= 0.88658E-03 Markov E=    -408.5577790     t=   693467.5
Qu     172164 E=     -396.9435476084 steps=  815 RMS= 0.95310E-03 Markov E=    -408.5577790     t=   693470.5
Qu     172165 E=     -403.2686476781 steps=  723 RMS= 0.82782E-03 Markov E=    -408.5577790     t=   693473.3
Qu     172166 E=     -406.0556005795 steps=  373 RMS= 0.99054E-03 Markov E=    -408.5577790     t=   693474.3
Qu     172167 E=     -388.2544817851 steps=  518 RMS= 0.88195E-03 Markov E=    -408.5577790     t=   693476.0
Qu     172168 E=     -404.3398232273 steps=  471 RMS= 0.75138E-03 Markov E=    -408.5577790     t=   693477.4
Qu     172169 E=     -390.0079691236 steps=  565 RMS= 0.98876E-03 Markov E=    -408.5577790     t=   693479.2
Qu     172170 E=     -403.2773921923 steps=  617 RMS= 0.94882E-03 Markov E=    -408.5577790     t=   693481.3
Qu     172171 E=     -396.1113935570 steps=  428 RMS= 0.79740E-03 Markov E=    -408.5577790     t=   693482.5
Qu     172172 E=     -403.5807806790 steps=  388 RMS= 0.94863E-03 Markov E=    -408.5577790     t=   693483.6
Qu     172173 E=     -404.4127938027 steps=  350 RMS= 0.99397E-03 Markov E=    -403.5807807     t=   693484.5
Qu     172174 E=     -386.0176234137 steps=  537 RMS= 0.80989E-03 Markov E=    -404.4127938     t=   693486.2
Qu     172175 E=     -404.4128146044 steps=  376 RMS= 0.98399E-03 Markov E=    -404.4127938     t=   693487.2
Qu     172176 E=     -396.6838913141 steps=  520 RMS= 0.88509E-03 Markov E=    -404.4128146     t=   693488.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172177  did not converge
Qu     172177 E=  1644846.1410729120 steps= 4095 RMS= 0.18392     Markov E=    -404.4128146     t=   693507.3
Qu     172178 E=     -384.8041784118 steps=  901 RMS= 0.46842E-03 Markov E=    -404.4128146     t=   693510.5
Qu     172179 E=     -396.7002477176 steps=  702 RMS= 0.79494E-03 Markov E=    -404.4128146     t=   693513.0
Qu     172180 E=     -404.4128061084 steps=  317 RMS= 0.92382E-03 Markov E=    -404.4128146     t=   693513.8
Qu     172181 E=     -404.4128041188 steps=  321 RMS= 0.98402E-03 Markov E=    -404.4128061     t=   693514.6
Qu     172182 E=     -404.8568392996 steps=  387 RMS= 0.83993E-03 Markov E=    -404.4128041     t=   693515.7
Qu     172183 E=     -397.0194571462 steps=  803 RMS= 0.98990E-03 Markov E=    -404.8568393     t=   693518.6
Qu     172184 E=     -404.4128269958 steps=  376 RMS= 0.95525E-03 Markov E=    -404.8568393     t=   693519.6
Qu     172185 E=     -390.6789680068 steps=  811 RMS= 0.80650E-03 Markov E=    -404.4128270     t=   693522.6
Qu     172186 E=     -404.4128096018 steps=  396 RMS= 0.97631E-03 Markov E=    -404.4128270     t=   693523.7
Qu     172187 E=     -404.3790667721 steps=  406 RMS= 0.91689E-03 Markov E=    -404.4128096     t=   693524.8
Qu     172188 E=     -404.3790541905 steps=  277 RMS= 0.86465E-03 Markov E=    -404.3790668     t=   693525.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172189  did not converge
Qu     172189 E=  1644860.8376428850 steps= 6675 RMS= 0.46609E-01 Markov E=    -404.3790542     t=   693555.9
Qu     172190 E=     -404.4127204600 steps=  962 RMS= 0.74702E-03 Markov E=    -404.3790542     t=   693559.6
Qu     172191 E=     -404.4128008780 steps=  404 RMS= 0.99173E-03 Markov E=    -404.4127205     t=   693560.7
Qu     172192 E=     -404.4128028808 steps=  401 RMS= 0.73415E-03 Markov E=    -404.4128009     t=   693561.9
Qu     172193 E=     -404.4128094825 steps=  329 RMS= 0.93645E-03 Markov E=    -404.4128029     t=   693562.7
Qu     172194 E=     -404.4128197142 steps=  481 RMS= 0.60775E-03 Markov E=    -404.4128095     t=   693564.2
Qu     172195 E=     -404.4127999742 steps=  342 RMS= 0.81866E-03 Markov E=    -404.4128197     t=   693565.1
WARNING - Quench  172196  did not converge
Qu     172196 E=   968135.6780037113 steps=10000 RMS=  1.9395     Markov E=    -404.4128000     t=   693610.3
Qu     172197 E=     -390.4188316938 steps=  678 RMS= 0.96210E-03 Markov E=    -404.4128000     t=   693612.6
Qu     172198 E=     -389.0320507917 steps=  727 RMS= 0.82599E-03 Markov E=    -404.4128000     t=   693615.1
Qu     172199 E=     -404.4128031865 steps=  590 RMS= 0.84191E-03 Markov E=    -404.4128000     t=   693617.0
Qu     172200 E=     -392.8428298104 steps=  960 RMS= 0.86124E-03 Markov E=    -404.4128032     t=   693620.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     172201 E=     -396.7002451358 steps=  719 RMS= 0.99457E-03 Markov E=    -404.4128032     t=   693623.0
Qu     172202 E=     -403.7903249400 steps=  456 RMS= 0.99676E-03 Markov E=    -404.4128032     t=   693624.4
Qu     172203 E=     -403.7903187418 steps=  636 RMS= 0.80488E-03 Markov E=    -403.7903249     t=   693626.5
Qu     172204 E=     -387.3669781177 steps=  761 RMS= 0.99586E-03 Markov E=    -403.7903187     t=   693629.1
Qu     172205 E=     -397.8745581520 steps=  438 RMS= 0.88536E-03 Markov E=    -403.7903187     t=   693630.4
Qu     172206 E=     -388.6878212772 steps=  715 RMS= 0.99989E-03 Markov E=    -403.7903187     t=   693632.8
Qu     172207 E=     -397.8517846550 steps=  675 RMS= 0.93805E-03 Markov E=    -403.7903187     t=   693635.1
Qu     172208 E=     -398.4076268277 steps=  716 RMS= 0.82547E-03 Markov E=    -403.7903187     t=   693637.6
Qu     172209 E=     -391.7221596115 steps=  590 RMS= 0.84695E-03 Markov E=    -403.7903187     t=   693639.5
Qu     172210 E=     -397.8518955824 steps=  400 RMS= 0.87404E-03 Markov E=    -403.7903187     t=   693640.6
Qu     172211 E=     -398.9078030081 steps=  944 RMS= 0.88698E-03 Markov E=    -403.7903187     t=   693644.1
WARNING - Quench  172212  did not converge
Qu     172212 E=   940240.9203894185 steps=10000 RMS=  9.0708     Markov E=    -403.7903187     t=   693689.6
Qu     172213 E=     -403.7902911681 steps=  396 RMS= 0.99797E-03 Markov E=    -403.7903187     t=   693690.7
WARNING - Quench  172214  did not converge
Qu     172214 E=  1644850.8365403620 steps=10000 RMS= 0.65480     Markov E=    -403.7902912     t=   693736.4
Qu     172215 E=     -403.7903222224 steps=  378 RMS= 0.93470E-03 Markov E=    -403.7902912     t=   693737.4
Qu     172216 E=     -400.0553936103 steps=  459 RMS= 0.99796E-03 Markov E=    -403.7903222     t=   693738.7
Qu     172217 E=     -402.9139481705 steps=  603 RMS= 0.93274E-03 Markov E=    -403.7903222     t=   693740.7
Qu     172218 E=     -403.7985041400 steps=  629 RMS= 0.77461E-03 Markov E=    -403.7903222     t=   693742.7
Qu     172219 E=     -397.8518727778 steps=  429 RMS= 0.94399E-03 Markov E=    -403.7985041     t=   693743.9
Qu     172220 E=     -391.0777921247 steps=  529 RMS= 0.67718E-03 Markov E=    -403.7985041     t=   693745.6
Qu     172221 E=     -393.1786018059 steps=  752 RMS= 0.66690E-03 Markov E=    -403.7985041     t=   693748.2
Qu     172222 E=     -406.8031439899 steps=  459 RMS= 0.91587E-03 Markov E=    -403.7985041     t=   693749.5
Qu     172223 E=     -399.4199678742 steps=  626 RMS= 0.94856E-03 Markov E=    -406.8031440     t=   693751.6
Qu     172224 E=     -398.9090638808 steps=  505 RMS= 0.89505E-03 Markov E=    -406.8031440     t=   693753.2
Qu     172225 E=     -406.3192342696 steps=  710 RMS= 0.87840E-03 Markov E=    -406.8031440     t=   693755.8
Qu     172226 E=     -402.7689937749 steps=  426 RMS= 0.98716E-03 Markov E=    -406.3192343     t=   693757.0
Qu     172227 E=     -398.7407966100 steps=  477 RMS= 0.92665E-03 Markov E=    -406.3192343     t=   693758.5
Qu     172228 E=     -385.9047870265 steps=  734 RMS= 0.88990E-03 Markov E=    -406.3192343     t=   693761.0
Qu     172229 E=     -406.3191764929 steps=  347 RMS= 0.98523E-03 Markov E=    -406.3192343     t=   693761.9
Qu     172230 E=     -406.8031682704 steps=  464 RMS= 0.80758E-03 Markov E=    -406.3191765     t=   693763.3
Qu     172231 E=     -398.2773813298 steps=  784 RMS= 0.82913E-03 Markov E=    -406.8031683     t=   693766.0
Qu     172232 E=     -406.8031468970 steps=  321 RMS= 0.72949E-03 Markov E=    -406.8031683     t=   693766.9
Qu     172233 E=     -406.8031607850 steps=  395 RMS= 0.96454E-03 Markov E=    -406.8031469     t=   693768.0
Qu     172234 E=     -398.9090322002 steps=  448 RMS= 0.98088E-03 Markov E=    -406.8031608     t=   693769.3
WARNING - Quench  172235  did not converge
Qu     172235 E=  2239037.5041788230 steps=10000 RMS=  5.9541     Markov E=    -406.8031608     t=   693816.0
Qu     172236 E=     -390.3103011009 steps=  678 RMS= 0.98296E-03 Markov E=    -406.8031608     t=   693818.3
Qu     172237 E=     -402.7689785414 steps=  488 RMS= 0.93066E-03 Markov E=    -406.8031608     t=   693819.8
Qu     172238 E=     -384.9619972881 steps=  816 RMS= 0.79669E-03 Markov E=    -406.8031608     t=   693822.6
Qu     172239 E=     -390.2692548497 steps=  656 RMS= 0.75129E-03 Markov E=    -406.8031608     t=   693824.8
Qu     172240 E=     -398.0496843134 steps=  782 RMS= 0.77028E-03 Markov E=    -406.8031608     t=   693827.6
Qu     172241 E=     -398.9090341737 steps=  596 RMS= 0.88147E-03 Markov E=    -406.8031608     t=   693829.5
Qu     172242 E=     -387.9741306629 steps=  699 RMS= 0.72314E-03 Markov E=    -406.8031608     t=   693831.9
Qu     172243 E=     -399.3696815931 steps=  601 RMS= 0.64519E-03 Markov E=    -406.8031608     t=   693833.9
Qu     172244 E=     3258.3712358028 steps=  474 RMS= 0.93690E-03 Markov E=    -406.8031608     t=   693835.3
Qu     172245 E=     -398.9089456398 steps=  360 RMS= 0.97779E-03 Markov E=    -406.8031608     t=   693836.3
Qu     172246 E=     -406.8031528469 steps=  374 RMS= 0.90174E-03 Markov E=    -406.8031608     t=   693837.3
Qu     172247 E=     -406.8031531396 steps=  320 RMS= 0.90328E-03 Markov E=    -406.8031528     t=   693838.1
Qu     172248 E=     -406.8031659578 steps=  487 RMS= 0.99653E-03 Markov E=    -406.8031531     t=   693839.6
Qu     172249 E=     -406.8031500579 steps=  355 RMS= 0.91824E-03 Markov E=    -406.8031660     t=   693840.6
Qu     172250 E=     -406.6853905583 steps=  938 RMS= 0.91383E-03 Markov E=    -406.8031501     t=   693844.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     172251 E=     -406.3192224929 steps=  394 RMS= 0.80393E-03 Markov E=    -406.6853906     t=   693845.1
Qu     172252 E=     -397.1071826465 steps=  607 RMS= 0.65528E-03 Markov E=    -406.6853906     t=   693847.1
Qu     172253 E=     -397.1071647090 steps=  419 RMS= 0.95141E-03 Markov E=    -406.6853906     t=   693848.3
Qu     172254 E=     -397.9003678339 steps=  400 RMS= 0.92027E-03 Markov E=    -406.6853906     t=   693849.4
Qu     172255 E=     -389.2914837550 steps=  644 RMS= 0.96000E-03 Markov E=    -406.6853906     t=   693851.6
Qu     172256 E=     -386.4444046483 steps=  808 RMS= 0.97700E-03 Markov E=    -406.6853906     t=   693854.4
Qu     172257 E=     2096.8826802636 steps=  754 RMS= 0.79728E-03 Markov E=    -406.6853906     t=   693857.1
Qu     172258 E=     -388.3032170938 steps=  835 RMS= 0.61679E-03 Markov E=    -406.6853906     t=   693860.0
Qu     172259 E=     -397.1074628773 steps=  681 RMS= 0.98087E-03 Markov E=    -406.6853906     t=   693862.3
Qu     172260 E=     -397.1071696115 steps=  503 RMS= 0.79484E-03 Markov E=    -406.6853906     t=   693863.8
Qu     172261 E=     -398.4560408357 steps=  380 RMS= 0.90136E-03 Markov E=    -406.6853906     t=   693864.9
Qu     172262 E=     -398.6445718832 steps=  714 RMS= 0.96386E-03 Markov E=    -406.6853906     t=   693867.3
Qu     172263 E=     -406.6855860645 steps=  279 RMS= 0.73884E-03 Markov E=    -406.6853906     t=   693868.0
Qu     172264 E=     -389.5841474925 steps=  597 RMS= 0.70373E-03 Markov E=    -406.6855861     t=   693869.9
Qu     172265 E=     -406.6856049334 steps=  595 RMS= 0.96744E-03 Markov E=    -406.6855861     t=   693871.8
Qu     172266 E=     -406.6855900019 steps=  341 RMS= 0.95209E-03 Markov E=    -406.6856049     t=   693872.7
Qu     172267 E=     -398.4560526748 steps=  569 RMS= 0.88284E-03 Markov E=    -406.6855900     t=   693874.6
Qu     172268 E=     -406.6855993116 steps=  288 RMS= 0.96911E-03 Markov E=    -406.6855900     t=   693875.3
Qu     172269 E=     -406.6856141988 steps=  360 RMS= 0.92976E-03 Markov E=    -406.6855993     t=   693876.3
Qu     172270 E=     -398.4560583715 steps=  521 RMS= 0.76155E-03 Markov E=    -406.6856142     t=   693877.9
Qu     172271 E=     -394.5096657847 steps=  863 RMS= 0.83840E-03 Markov E=    -406.6856142     t=   693881.0
Qu     172272 E=     -397.1061416466 steps=  360 RMS= 0.94985E-03 Markov E=    -406.6856142     t=   693882.0
Qu     172273 E=     -386.8009035915 steps=  688 RMS= 0.87350E-03 Markov E=    -406.6856142     t=   693884.3
Qu     172274 E=     -398.4560399960 steps=  404 RMS= 0.91922E-03 Markov E=    -406.6856142     t=   693885.5
Qu     172275 E=     -397.9003773913 steps=  502 RMS= 0.93397E-03 Markov E=    -406.6856142     t=   693887.0
Qu     172276 E=     -406.6856017180 steps=  416 RMS= 0.77820E-03 Markov E=    -406.6856142     t=   693888.1
Qu     172277 E=     -406.6856078875 steps=  509 RMS= 0.74598E-03 Markov E=    -406.6856017     t=   693889.7
Qu     172278 E=     -389.5843226281 steps=  717 RMS= 0.58891E-03 Markov E=    -406.6856079     t=   693892.1
Qu     172279 E=     -406.6903464015 steps=  763 RMS= 0.76547E-03 Markov E=    -406.6856079     t=   693894.8
Qu     172280 E=     2928.7471887088 steps=  791 RMS= 0.75984E-03 Markov E=    -406.6903464     t=   693897.6
Qu     172281 E=     -406.6856094802 steps=  312 RMS= 0.95302E-03 Markov E=    -406.6903464     t=   693898.4
Qu     172282 E=     -398.4560669570 steps=  565 RMS= 0.80799E-03 Markov E=    -406.6856095     t=   693900.2
Qu     172283 E=     -392.4830057123 steps=  494 RMS= 0.92949E-03 Markov E=    -406.6856095     t=   693901.7
Qu     172284 E=     -399.0504535906 steps=  756 RMS= 0.54712E-03 Markov E=    -406.6856095     t=   693904.3
Qu     172285 E=     -391.0509405911 steps=  766 RMS= 0.58582E-03 Markov E=    -406.6856095     t=   693907.0
Qu     172286 E=     -406.6855917988 steps=  407 RMS= 0.96117E-03 Markov E=    -406.6856095     t=   693908.1
Qu     172287 E=     -392.1065385751 steps=  438 RMS= 0.96409E-03 Markov E=    -406.6855918     t=   693909.3
Qu     172288 E=     -406.6856157575 steps=  662 RMS= 0.80615E-03 Markov E=    -406.6855918     t=   693911.6
Qu     172289 E=     -402.0925325624 steps=  453 RMS= 0.93896E-03 Markov E=    -406.6856158     t=   693912.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172290  did not converge
Qu     172290 E=     -383.5313191781 steps=  996 RMS= 0.49261E-01 Markov E=    -406.6856158     t=   693916.7
Qu     172291 E=     -398.4560460934 steps=  506 RMS= 0.88425E-03 Markov E=    -406.6856158     t=   693918.2
Qu     172292 E=     -396.4722941654 steps=  557 RMS= 0.99830E-03 Markov E=    -406.6856158     t=   693920.0
Qu     172293 E=     -392.5007790256 steps=  582 RMS= 0.99464E-03 Markov E=    -406.6856158     t=   693921.9
Qu     172294 E=     -398.4560636880 steps=  385 RMS= 0.56137E-03 Markov E=    -406.6856158     t=   693923.0
Qu     172295 E=     -398.4560610558 steps=  478 RMS= 0.97530E-03 Markov E=    -406.6856158     t=   693924.4
Qu     172296 E=     -397.1071669421 steps=  418 RMS= 0.88678E-03 Markov E=    -406.6856158     t=   693925.6
Qu     172297 E=     -406.6856031363 steps=  365 RMS= 0.94032E-03 Markov E=    -406.6856158     t=   693926.5
Qu     172298 E=     -385.1806466767 steps=  523 RMS= 0.95519E-03 Markov E=    -406.6856031     t=   693928.0
Qu     172299 E=     -398.4560611560 steps=  467 RMS= 0.86419E-03 Markov E=    -406.6856031     t=   693929.4
Qu     172300 E=     -406.6855999038 steps=  261 RMS= 0.93881E-03 Markov E=    -406.6856031     t=   693930.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     172301 E=     -397.1071674703 steps=  462 RMS= 0.64823E-03 Markov E=    -406.6855999     t=   693931.5
Qu     172302 E=     -390.4812689049 steps=  842 RMS= 0.98203E-03 Markov E=    -406.6855999     t=   693934.5
Qu     172303 E=     -399.7751370055 steps=  493 RMS= 0.97480E-03 Markov E=    -406.6855999     t=   693936.0
Qu     172304 E=     -397.9004085678 steps=  487 RMS= 0.86729E-03 Markov E=    -406.6855999     t=   693937.5
Qu     172305 E=     -397.1071431093 steps=  425 RMS= 0.92976E-03 Markov E=    -406.6855999     t=   693938.7
Qu     172306 E=     -389.9346198779 steps=  805 RMS= 0.87293E-03 Markov E=    -406.6855999     t=   693941.5
Qu     172307 E=     -406.8313226241 steps=  951 RMS= 0.71424E-03 Markov E=    -406.6855999     t=   693944.9
Qu     172308 E=     -406.6855899316 steps=  326 RMS= 0.92693E-03 Markov E=    -406.8313226     t=   693945.8
Qu     172309 E=     -406.6856030007 steps=  319 RMS= 0.93616E-03 Markov E=    -406.6855899     t=   693946.6
Qu     172310 E=     -395.4048331114 steps=  657 RMS= 0.74142E-03 Markov E=    -406.6856030     t=   693948.8
Qu     172311 E=     -391.1772191797 steps=  491 RMS= 0.99956E-03 Markov E=    -406.6856030     t=   693950.2
Qu     172312 E=     -395.1638807538 steps=  672 RMS= 0.85253E-03 Markov E=    -406.6856030     t=   693952.4
Qu     172313 E=     -398.4560648894 steps=  454 RMS= 0.62148E-03 Markov E=    -406.6856030     t=   693953.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172314  did not converge
Qu     172314 E=   558253.3343777396 steps= 4387 RMS= 0.43321E-02 Markov E=    -406.6856030     t=   693973.3
Qu     172315 E=     -389.8869819853 steps=  816 RMS= 0.76162E-03 Markov E=    -406.6856030     t=   693976.2
Qu     172316 E=     -399.9078144786 steps=  602 RMS= 0.87858E-03 Markov E=    -406.6856030     t=   693978.2
Qu     172317 E=     -395.8285111938 steps=  366 RMS= 0.97909E-03 Markov E=    -406.6856030     t=   693979.1
Qu     172318 E=     -406.6856179728 steps=  526 RMS= 0.77392E-03 Markov E=    -406.6856030     t=   693980.8
Qu     172319 E=     -399.3136851427 steps=  418 RMS= 0.92725E-03 Markov E=    -406.6856180     t=   693981.9
Qu     172320 E=     -386.7339729481 steps=  897 RMS= 0.92880E-03 Markov E=    -406.6856180     t=   693985.2
Qu     172321 E=     -406.6900854128 steps=  457 RMS= 0.93617E-03 Markov E=    -406.6856180     t=   693986.5
Qu     172322 E=     -406.6855830903 steps=  386 RMS= 0.99890E-03 Markov E=    -406.6900854     t=   693987.5
Qu     172323 E=     -391.7412405705 steps=  706 RMS= 0.52530E-03 Markov E=    -406.6855831     t=   693990.0
Qu     172324 E=     -397.8806731793 steps=  929 RMS= 0.62369E-03 Markov E=    -406.6855831     t=   693993.3
Qu     172325 E=     -393.8290371382 steps=  620 RMS= 0.96474E-03 Markov E=    -406.6855831     t=   693995.3
Qu     172326 E=     -406.6855980875 steps=  335 RMS= 0.99030E-03 Markov E=    -406.6855831     t=   693996.2
Qu     172327 E=     -399.3532046303 steps=  467 RMS= 0.82237E-03 Markov E=    -406.6855981     t=   693997.6
Qu     172328 E=     -398.4560546546 steps=  631 RMS= 0.89145E-03 Markov E=    -406.6855981     t=   693999.7
Qu     172329 E=     -397.1071915873 steps=  937 RMS= 0.78971E-03 Markov E=    -406.6855981     t=   694003.2
Qu     172330 E=     -398.4560410765 steps=  438 RMS= 0.91796E-03 Markov E=    -406.6855981     t=   694004.6
Qu     172331 E=     -398.4560456101 steps=  740 RMS= 0.61074E-03 Markov E=    -406.6855981     t=   694007.2
Qu     172332 E=     -398.4560401860 steps=  631 RMS= 0.86859E-03 Markov E=    -406.6855981     t=   694009.3
Qu     172333 E=     -406.8031328890 steps=  503 RMS= 0.94653E-03 Markov E=    -406.6855981     t=   694010.9
Qu     172334 E=     -392.4378818147 steps=  892 RMS= 0.96469E-03 Markov E=    -406.8031329     t=   694014.1
Qu     172335 E=     -406.8031421441 steps=  325 RMS= 0.90802E-03 Markov E=    -406.8031329     t=   694014.9
Qu     172336 E=     -406.8031661056 steps=  400 RMS= 0.81959E-03 Markov E=    -406.8031421     t=   694016.0
Qu     172337 E=     -406.3360654846 steps=  632 RMS= 0.96081E-03 Markov E=    -406.8031661     t=   694018.2
Qu     172338 E=     -397.1486574559 steps=  620 RMS= 0.82931E-03 Markov E=    -406.3360655     t=   694020.2
Qu     172339 E=     -401.4000814936 steps=  484 RMS= 0.70798E-03 Markov E=    -406.3360655     t=   694021.7
Qu     172340 E=     -406.2767254310 steps=  427 RMS= 0.83438E-03 Markov E=    -406.3360655     t=   694022.9
Qu     172341 E=     -397.7546873001 steps=  458 RMS= 0.99561E-03 Markov E=    -406.2767254     t=   694024.2
Qu     172342 E=     -406.2767242300 steps=  364 RMS= 0.92927E-03 Markov E=    -406.2767254     t=   694025.2
Qu     172343 E=     -406.2767238909 steps=  491 RMS= 0.95743E-03 Markov E=    -406.2767242     t=   694026.7
Qu     172344 E=     -395.5505654468 steps=  498 RMS= 0.99430E-03 Markov E=    -406.2767239     t=   694028.2
Qu     172345 E=     -400.5606500557 steps=  486 RMS= 0.90533E-03 Markov E=    -406.2767239     t=   694029.6
Qu     172346 E=     -386.0142672290 steps=  711 RMS= 0.84991E-03 Markov E=    -406.2767239     t=   694032.1
Qu     172347 E=     -395.8383799564 steps=  517 RMS= 0.96583E-03 Markov E=    -406.2767239     t=   694033.7
Qu     172348 E=     -406.2767132178 steps=  336 RMS= 0.92804E-03 Markov E=    -406.2767239     t=   694034.6
Qu     172349 E=     -406.2767235997 steps=  402 RMS= 0.94461E-03 Markov E=    -406.2767132     t=   694035.7
Qu     172350 E=     -406.2767250696 steps=  444 RMS= 0.66012E-03 Markov E=    -406.2767236     t=   694037.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172351  did not converge
Qu     172351 E=  1013209.8429601200 steps= 7348 RMS= 0.24087E-01 Markov E=    -406.2767251     t=   694070.6
Qu     172352 E=     1192.7336346256 steps=  700 RMS= 0.90167E-03 Markov E=    -406.2767251     t=   694073.0
Qu     172353 E=     -395.8383814658 steps=  430 RMS= 0.63601E-03 Markov E=    -406.2767251     t=   694074.2
Qu     172354 E=     -393.0050866112 steps=  475 RMS= 0.64674E-03 Markov E=    -406.2767251     t=   694075.6
Qu     172355 E=     -391.2208351536 steps=  916 RMS= 0.91767E-03 Markov E=    -406.2767251     t=   694078.9
Qu     172356 E=     -397.7713484975 steps=  691 RMS= 0.94489E-03 Markov E=    -406.2767251     t=   694081.2
Qu     172357 E=     -406.2767064594 steps=  307 RMS= 0.99442E-03 Markov E=    -406.2767251     t=   694082.0
Qu     172358 E=     -406.2766922801 steps=  322 RMS= 0.92542E-03 Markov E=    -406.2767065     t=   694082.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172359  did not converge
Qu     172359 E=   160037.0771775198 steps= 3495 RMS= 0.48663E-02 Markov E=    -406.2766923     t=   694098.5
Qu     172360 E=     -383.8080116741 steps=  823 RMS= 0.74640E-03 Markov E=    -406.2766923     t=   694101.5
Qu     172361 E=     -397.7546833415 steps=  456 RMS= 0.87298E-03 Markov E=    -406.2766923     t=   694102.8
Qu     172362 E=     -400.3432334312 steps=  818 RMS= 0.99652E-03 Markov E=    -406.2766923     t=   694105.7
Qu     172363 E=     -406.2879120693 steps=  674 RMS= 0.90977E-03 Markov E=    -406.2766923     t=   694108.0
Qu     172364 E=     -395.8383752864 steps=  435 RMS= 0.79100E-03 Markov E=    -406.2879121     t=   694109.2
WARNING - Quench  172365  did not converge
Qu     172365 E=  1014870.4465779920 steps=10000 RMS= 0.95401     Markov E=    -406.2879121     t=   694154.0
Qu     172366 E=     -406.2841428976 steps=  550 RMS= 0.99614E-03 Markov E=    -406.2879121     t=   694155.7
Qu     172367 E=     -406.2767143592 steps=  345 RMS= 0.89663E-03 Markov E=    -406.2841429     t=   694156.6
Qu     172368 E=     -386.0400068582 steps=  771 RMS= 0.78767E-03 Markov E=    -406.2767144     t=   694159.4
Qu     172369 E=     -406.6855822733 steps=  396 RMS= 0.77130E-03 Markov E=    -406.2767144     t=   694160.5
Qu     172370 E=     -406.6856051658 steps=  308 RMS= 0.90606E-03 Markov E=    -406.6855823     t=   694161.2
Qu     172371 E=     -406.6856114916 steps=  336 RMS= 0.90942E-03 Markov E=    -406.6856052     t=   694162.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172372  did not converge
Qu     172372 E=     -392.4143601881 steps=  994 RMS= 0.14471     Markov E=    -406.6856115     t=   694165.8
Qu     172373 E=     -389.5839566146 steps=  677 RMS= 0.94402E-03 Markov E=    -406.6856115     t=   694168.1
Qu     172374 E=     -396.1078982774 steps=  676 RMS= 0.91958E-03 Markov E=    -406.6856115     t=   694170.4
Qu     172375 E=     -392.4944267877 steps=  543 RMS= 0.95333E-03 Markov E=    -406.6856115     t=   694172.1
Qu     172376 E=     -406.6855852872 steps=  337 RMS= 0.99600E-03 Markov E=    -406.6856115     t=   694173.0
Qu     172377 E=     -386.9526280063 steps=  938 RMS= 0.95187E-03 Markov E=    -406.6855853     t=   694176.4
Qu     172378 E=     -406.6855894160 steps=  406 RMS= 0.96057E-03 Markov E=    -406.6855853     t=   694177.6
Qu     172379 E=     -395.0216804692 steps=  727 RMS= 0.79198E-03 Markov E=    -406.6855894     t=   694180.1
Qu     172380 E=     -398.4559852944 steps=  668 RMS= 0.80661E-03 Markov E=    -406.6855894     t=   694182.4
Qu     172381 E=     -398.4560645367 steps=  529 RMS= 0.96963E-03 Markov E=    -406.6855894     t=   694184.0
Qu     172382 E=     -406.6855759349 steps=  257 RMS= 0.87117E-03 Markov E=    -406.6855894     t=   694184.6
Qu     172383 E=     -398.4560585893 steps=  452 RMS= 0.74686E-03 Markov E=    -406.6855759     t=   694186.0
Qu     172384 E=     -387.5974111260 steps=  786 RMS= 0.99281E-03 Markov E=    -406.6855759     t=   694188.7
Qu     172385 E=     -406.6856112538 steps=  858 RMS= 0.87072E-03 Markov E=    -406.6855759     t=   694191.8
Qu     172386 E=     -398.4559554858 steps=  791 RMS= 0.88951E-03 Markov E=    -406.6856113     t=   694194.6
Qu     172387 E=     -406.6855713980 steps=  408 RMS= 0.95572E-03 Markov E=    -406.6856113     t=   694195.7
Qu     172388 E=     -409.4956299007 steps=  334 RMS= 0.83026E-03 Markov E=    -406.6855714     t=   694196.6
Qu     172389 E=     -395.1191283643 steps=  516 RMS= 0.98458E-03 Markov E=    -409.4956299     t=   694198.2
Qu     172390 E=     -392.5459052084 steps=  759 RMS= 0.95930E-03 Markov E=    -409.4956299     t=   694200.8
Qu     172391 E=     -393.2714465756 steps=  481 RMS= 0.83339E-03 Markov E=    -409.4956299     t=   694202.2
Qu     172392 E=     -404.8214118678 steps=  818 RMS= 0.76596E-03 Markov E=    -409.4956299     t=   694205.1
Qu     172393 E=     -393.7225850443 steps=  764 RMS= 0.82820E-03 Markov E=    -409.4956299     t=   694207.7
Qu     172394 E=     -389.3369909161 steps=  683 RMS= 0.78328E-03 Markov E=    -409.4956299     t=   694210.1
Qu     172395 E=     -396.7605133302 steps=  388 RMS= 0.96146E-03 Markov E=    -409.4956299     t=   694211.1
Qu     172396 E=     -404.8118654248 steps=  414 RMS= 0.99163E-03 Markov E=    -409.4956299     t=   694212.3
Qu     172397 E=     -400.0546624458 steps=  503 RMS= 0.90069E-03 Markov E=    -409.4956299     t=   694213.8
Qu     172398 E=     -391.7887678216 steps=  432 RMS= 0.93838E-03 Markov E=    -409.4956299     t=   694215.0
Qu     172399 E=     -404.8118777732 steps=  442 RMS= 0.88237E-03 Markov E=    -409.4956299     t=   694216.3
Qu     172400 E=     -409.4956396928 steps=  450 RMS= 0.97372E-03 Markov E=    -409.4956299     t=   694217.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172401  did not converge
Qu     172401 E=   147604.0349894236 steps= 3600 RMS= 0.37613E-02 Markov E=    -409.4956397     t=   694236.9
Qu     172402 E=     -404.8118693624 steps=  400 RMS= 0.87638E-03 Markov E=    -409.4956397     t=   694238.2
Qu     172403 E=     -396.9584503584 steps=  620 RMS= 0.82003E-03 Markov E=    -404.8118694     t=   694240.5
Qu     172404 E=     -404.6483045882 steps=  526 RMS= 0.92305E-03 Markov E=    -404.8118694     t=   694242.3
Qu     172405 E=     -394.5108545030 steps=  459 RMS= 0.77129E-03 Markov E=    -404.8118694     t=   694243.8
Qu     172406 E=     -398.9903295253 steps=  472 RMS= 0.91838E-03 Markov E=    -404.8118694     t=   694245.4
Qu     172407 E=     -404.8118511127 steps=  428 RMS= 0.96195E-03 Markov E=    -404.8118694     t=   694246.8
Qu     172408 E=     -404.8118355660 steps=  390 RMS= 0.88179E-03 Markov E=    -404.8118511     t=   694248.0
Qu     172409 E=     -404.8118606217 steps=  396 RMS= 0.88615E-03 Markov E=    -404.8118356     t=   694249.2
Qu     172410 E=     -404.8118766369 steps=  487 RMS= 0.99738E-03 Markov E=    -404.8118606     t=   694250.8
Qu     172411 E=     -404.8118535165 steps=  367 RMS= 0.96705E-03 Markov E=    -404.8118766     t=   694251.9
Qu     172412 E=     -404.8118579438 steps=  408 RMS= 0.92396E-03 Markov E=    -404.8118535     t=   694253.2
Qu     172413 E=     -404.8118492045 steps=  385 RMS= 0.88291E-03 Markov E=    -404.8118579     t=   694254.3
Qu     172414 E=     -404.8202346283 steps=  623 RMS= 0.85967E-03 Markov E=    -404.8118492     t=   694256.7
Qu     172415 E=     -404.8241255643 steps=  461 RMS= 0.98173E-03 Markov E=    -404.8202346     t=   694258.2
Qu     172416 E=     -404.8118649919 steps=  459 RMS= 0.95368E-03 Markov E=    -404.8241256     t=   694259.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172417  did not converge
Qu     172417 E=   407368.5310330986 steps= 7941 RMS= 0.52467E-02 Markov E=    -404.8241256     t=   694303.6
Qu     172418 E=     -409.4956361174 steps=  469 RMS= 0.84208E-03 Markov E=    -404.8241256     t=   694305.2
Qu     172419 E=     -409.4807366985 steps=  396 RMS= 0.95550E-03 Markov E=    -409.4956361     t=   694306.3
Qu     172420 E=     -405.0527250189 steps=  457 RMS= 0.88400E-03 Markov E=    -409.4807367     t=   694307.9
Qu     172421 E=     -396.1025009530 steps=  633 RMS= 0.81613E-03 Markov E=    -409.4807367     t=   694310.3
Qu     172422 E=     -405.0527214131 steps=  388 RMS= 0.94072E-03 Markov E=    -409.4807367     t=   694311.5
Qu     172423 E=     -406.8031547498 steps=  491 RMS= 0.87566E-03 Markov E=    -409.4807367     t=   694313.2
Qu     172424 E=     -398.9090776825 steps=  496 RMS= 0.98596E-03 Markov E=    -406.8031547     t=   694314.9
Qu     172425 E=     -395.3784140952 steps=  634 RMS= 0.78525E-03 Markov E=    -406.8031547     t=   694317.3
Qu     172426 E=     -387.7515274004 steps=  757 RMS= 0.79770E-03 Markov E=    -406.8031547     t=   694320.3
Qu     172427 E=     -403.5159243430 steps=  488 RMS= 0.97750E-03 Markov E=    -406.8031547     t=   694322.0
Qu     172428 E=     -406.8031710249 steps=  554 RMS= 0.96013E-03 Markov E=    -406.8031547     t=   694324.0
Qu     172429 E=     -398.9090760481 steps=  538 RMS= 0.97936E-03 Markov E=    -406.8031710     t=   694325.9
Qu     172430 E=     -406.8031354590 steps=  345 RMS= 0.96919E-03 Markov E=    -406.8031710     t=   694326.9
Qu     172431 E=     -396.5672580906 steps=  438 RMS= 0.96960E-03 Markov E=    -406.8031355     t=   694328.3
Qu     172432 E=     -389.8161290553 steps=  646 RMS= 0.86095E-03 Markov E=    -406.8031355     t=   694330.8
Qu     172433 E=     -406.8031645510 steps=  435 RMS= 0.84934E-03 Markov E=    -406.8031355     t=   694332.2
Qu     172434 E=     -406.8031636634 steps=  329 RMS= 0.95820E-03 Markov E=    -406.8031646     t=   694333.1
Qu     172435 E=     -397.9004156742 steps=  488 RMS= 0.86077E-03 Markov E=    -406.8031637     t=   694334.7
Qu     172436 E=     -398.3542319692 steps=  699 RMS= 0.89649E-03 Markov E=    -406.8031637     t=   694337.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172437  did not converge
Qu     172437 E=   912840.9893444716 steps= 8980 RMS= 0.68592E-01 Markov E=    -406.8031637     t=   694385.9
Qu     172438 E=     -406.8031462197 steps=  359 RMS= 0.72241E-03 Markov E=    -406.8031637     t=   694387.0
Qu     172439 E=     -392.6265110990 steps=  456 RMS= 0.92793E-03 Markov E=    -406.8031462     t=   694388.5
Qu     172440 E=     -393.6154322960 steps=  726 RMS= 0.90136E-03 Markov E=    -406.8031462     t=   694391.4
Qu     172441 E=     -398.9098320747 steps=  607 RMS= 0.92157E-03 Markov E=    -406.8031462     t=   694393.7
Qu     172442 E=     -406.8031323712 steps=  332 RMS= 0.89689E-03 Markov E=    -406.8031462     t=   694394.6
Qu     172443 E=     -406.8031736180 steps=  868 RMS= 0.92303E-03 Markov E=    -406.8031324     t=   694398.4
Qu     172444 E=     -403.5159029451 steps=  374 RMS= 0.99315E-03 Markov E=    -406.8031736     t=   694399.5
Qu     172445 E=     3318.4415165643 steps=  795 RMS= 0.73955E-03 Markov E=    -406.8031736     t=   694402.9
Qu     172446 E=     -406.8031394801 steps=  449 RMS= 0.99177E-03 Markov E=    -406.8031736     t=   694404.3
Qu     172447 E=     -398.9090674826 steps=  467 RMS= 0.76660E-03 Markov E=    -406.8031395     t=   694405.8
Qu     172448 E=     -395.8272788744 steps=  474 RMS= 0.83690E-03 Markov E=    -406.8031395     t=   694407.4
Qu     172449 E=     -406.8031324929 steps=  320 RMS= 0.98143E-03 Markov E=    -406.8031395     t=   694408.3
Qu     172450 E=     -391.4405159868 steps=  990 RMS= 0.85842E-03 Markov E=    -406.8031325     t=   694412.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     172451 E=     -383.9245880824 steps= 1045 RMS= 0.86508E-03 Markov E=    -406.8031325     t=   694417.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172452  did not converge
Qu     172452 E=     -407.2844465897 steps=  981 RMS= 0.14427     Markov E=    -406.8031325     t=   694421.7
Qu     172453 E=     -393.2803189626 steps=  704 RMS= 0.86291E-03 Markov E=    -407.2844466     t=   694424.4
Qu     172454 E=     -394.5371742110 steps=  854 RMS= 0.80694E-03 Markov E=    -407.2844466     t=   694428.0
Qu     172455 E=     -406.3562920929 steps=  307 RMS= 0.90947E-03 Markov E=    -407.2844466     t=   694428.9
Qu     172456 E=     -399.7751495953 steps=  385 RMS= 0.90813E-03 Markov E=    -406.3562921     t=   694430.0
Qu     172457 E=     -399.7751447382 steps=  322 RMS= 0.94246E-03 Markov E=    -406.3562921     t=   694430.9
Qu     172458 E=     -398.4864484332 steps=  691 RMS= 0.82602E-03 Markov E=    -406.3562921     t=   694433.6
Qu     172459 E=     -406.3562925826 steps=  496 RMS= 0.97844E-03 Markov E=    -406.3562921     t=   694435.3
Qu     172460 E=     -399.1838283795 steps=  920 RMS= 0.93747E-03 Markov E=    -406.3562926     t=   694439.1
Qu     172461 E=     2095.5847799830 steps=  452 RMS= 0.87510E-03 Markov E=    -406.3562926     t=   694440.6
Qu     172462 E=     -399.7751457399 steps=  616 RMS= 0.90982E-03 Markov E=    -406.3562926     t=   694443.0
Qu     172463 E=     -399.7751536758 steps=  634 RMS= 0.82575E-03 Markov E=    -406.3562926     t=   694445.4
Qu     172464 E=     -399.7751517232 steps=  656 RMS= 0.97011E-03 Markov E=    -406.3562926     t=   694448.0
Qu     172465 E=     -394.6752465404 steps=  618 RMS= 0.98253E-03 Markov E=    -406.3562926     t=   694450.3
Qu     172466 E=     -399.7751600640 steps=  521 RMS= 0.64987E-03 Markov E=    -406.3562926     t=   694452.1
Qu     172467 E=     -406.3562950395 steps=  371 RMS= 0.90250E-03 Markov E=    -406.3562926     t=   694453.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172468  did not converge
Qu     172468 E=   418584.3242182601 steps= 5826 RMS= 0.15563E-01 Markov E=    -406.3562950     t=   694485.0
Qu     172469 E=     -398.4864757298 steps=  385 RMS= 0.84443E-03 Markov E=    -406.3562950     t=   694486.2
Qu     172470 E=     -398.4863271708 steps=  705 RMS= 0.99877E-03 Markov E=    -406.3562950     t=   694489.0
Qu     172471 E=     -399.8806978218 steps=  288 RMS= 0.83541E-03 Markov E=    -406.3562950     t=   694489.7
Qu     172472 E=     -403.4645119501 steps=  421 RMS= 0.85384E-03 Markov E=    -406.3562950     t=   694491.0
Qu     172473 E=     -398.4864648600 steps=  375 RMS= 0.91418E-03 Markov E=    -406.3562950     t=   694492.1
Qu     172474 E=     -392.0681105939 steps=  804 RMS= 0.59667E-03 Markov E=    -406.3562950     t=   694495.4
Qu     172475 E=     -398.1699871978 steps=  470 RMS= 0.87723E-03 Markov E=    -406.3562950     t=   694496.9
Qu     172476 E=     -395.3063668249 steps=  331 RMS= 0.98815E-03 Markov E=    -406.3562950     t=   694497.8
Qu     172477 E=     -406.3562760475 steps=  333 RMS= 0.93491E-03 Markov E=    -406.3562950     t=   694498.8
Qu     172478 E=     -405.0316695674 steps=  445 RMS= 0.96520E-03 Markov E=    -406.3562760     t=   694500.2
Qu     172479 E=     -405.0132060517 steps=  392 RMS= 0.88896E-03 Markov E=    -405.0316696     t=   694501.4
Qu     172480 E=     -405.0131954293 steps=  349 RMS= 0.91883E-03 Markov E=    -405.0132061     t=   694502.4
Qu     172481 E=     -405.0327570216 steps=  497 RMS= 0.83927E-03 Markov E=    -405.0131954     t=   694504.1
Qu     172482 E=     -405.0132028797 steps=  387 RMS= 0.83748E-03 Markov E=    -405.0327570     t=   694505.3
Qu     172483 E=     -403.8732460126 steps=  623 RMS= 0.67858E-03 Markov E=    -405.0132029     t=   694507.7
Qu     172484 E=     -405.0132089534 steps=  446 RMS= 0.98601E-03 Markov E=    -405.0132029     t=   694509.2
Qu     172485 E=     -399.2056827952 steps=  910 RMS= 0.96408E-03 Markov E=    -405.0132090     t=   694513.2
Qu     172486 E=     -405.0131990701 steps=  418 RMS= 0.99023E-03 Markov E=    -405.0132090     t=   694514.5
Qu     172487 E=     -405.0132018234 steps=  413 RMS= 0.95180E-03 Markov E=    -405.0131991     t=   694515.7
Qu     172488 E=     -405.0132150920 steps=  402 RMS= 0.79091E-03 Markov E=    -405.0132018     t=   694516.9
Qu     172489 E=     -389.9722248665 steps=  792 RMS= 0.82996E-03 Markov E=    -405.0132151     t=   694520.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172490  did not converge
Qu     172490 E=   557877.0517099982 steps= 7787 RMS= 0.23616E-01 Markov E=    -405.0132151     t=   694562.4
Qu     172491 E=     -405.0132030511 steps=  474 RMS= 0.99075E-03 Markov E=    -405.0132151     t=   694563.9
Qu     172492 E=     -405.0131940387 steps=  301 RMS= 0.85046E-03 Markov E=    -405.0132031     t=   694564.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172493  did not converge
Qu     172493 E=   557871.3435993200 steps= 6590 RMS= 0.58845E-02 Markov E=    -405.0131940     t=   694600.8
Qu     172494 E=     -405.0132217194 steps=  487 RMS= 0.99148E-03 Markov E=    -405.0131940     t=   694602.4
Qu     172495 E=     -409.4807583760 steps=  806 RMS= 0.72620E-03 Markov E=    -405.0132217     t=   694605.8
Qu     172496 E=     -390.4424439426 steps=  851 RMS= 0.87609E-03 Markov E=    -409.4807584     t=   694609.4
Qu     172497 E=     -405.0527226681 steps=  422 RMS= 0.88326E-03 Markov E=    -409.4807584     t=   694610.7
Qu     172498 E=     -396.4127840656 steps=  605 RMS= 0.79847E-03 Markov E=    -409.4807584     t=   694613.0
Qu     172499 E=     -405.0862119286 steps=  774 RMS= 0.80446E-03 Markov E=    -409.4807584     t=   694616.2
Qu     172500 E=     -405.0574989565 steps=  482 RMS= 0.98871E-03 Markov E=    -409.4807584     t=   694617.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     172501 E=     -409.4807695688 steps=  712 RMS= 0.90628E-03 Markov E=    -409.4807584     t=   694620.7
Qu     172502 E=     -405.0782182798 steps=  602 RMS= 0.66701E-03 Markov E=    -409.4807696     t=   694623.0
Qu     172503 E=     -398.8117590651 steps=  652 RMS= 0.87012E-03 Markov E=    -409.4807696     t=   694625.5
Qu     172504 E=     -398.4827261908 steps=  433 RMS= 0.95171E-03 Markov E=    -409.4807696     t=   694626.9
Qu     172505 E=     2107.8729585829 steps=  795 RMS= 0.95923E-03 Markov E=    -409.4807696     t=   694630.1
Qu     172506 E=     -409.4807528896 steps=  349 RMS= 0.90370E-03 Markov E=    -409.4807696     t=   694631.1
Qu     172507 E=     -405.0527228265 steps=  472 RMS= 0.97800E-03 Markov E=    -409.4807529     t=   694632.6
Qu     172508 E=     -386.4770475222 steps=  565 RMS= 0.94152E-03 Markov E=    -409.4807529     t=   694634.6
Qu     172509 E=     -409.4807647366 steps=  635 RMS= 0.99105E-03 Markov E=    -409.4807529     t=   694637.0
Qu     172510 E=     -398.8121211256 steps=  536 RMS= 0.98921E-03 Markov E=    -409.4807647     t=   694638.9
Qu     172511 E=     -405.0574915296 steps=  417 RMS= 0.97441E-03 Markov E=    -409.4807647     t=   694640.2
Qu     172512 E=     -390.0584472318 steps=  959 RMS= 0.99060E-03 Markov E=    -409.4807647     t=   694644.4
Qu     172513 E=     -405.0527375323 steps=  452 RMS= 0.85817E-03 Markov E=    -409.4807647     t=   694645.8
Qu     172514 E=     -404.8278421846 steps=  726 RMS= 0.54420E-03 Markov E=    -409.4807647     t=   694648.7
Qu     172515 E=     -382.4917163533 steps=  645 RMS= 0.96045E-03 Markov E=    -409.4807647     t=   694651.1
Qu     172516 E=     -409.4807421450 steps=  393 RMS= 0.93370E-03 Markov E=    -409.4807647     t=   694652.3
Qu     172517 E=     -398.2496749942 steps=  486 RMS= 0.78687E-03 Markov E=    -409.4807421     t=   694654.0
Qu     172518 E=     -405.3688357797 steps=  483 RMS= 0.77930E-03 Markov E=    -409.4807421     t=   694655.6
Qu     172519 E=     -393.1029119763 steps=  536 RMS= 0.75602E-03 Markov E=    -409.4807421     t=   694657.5
Qu     172520 E=     -404.5324479637 steps=  821 RMS= 0.76516E-03 Markov E=    -409.4807421     t=   694660.8
Qu     172521 E=     -399.8789766584 steps=  470 RMS= 0.98950E-03 Markov E=    -409.4807421     t=   694662.4
Qu     172522 E=     -404.8118725351 steps=  465 RMS= 0.97216E-03 Markov E=    -409.4807421     t=   694663.9
Qu     172523 E=     -409.4807248878 steps=  316 RMS= 0.94118E-03 Markov E=    -409.4807421     t=   694664.8
Qu     172524 E=     -405.4361968700 steps=  371 RMS= 0.88346E-03 Markov E=    -409.4807249     t=   694665.8
Qu     172525 E=     -393.3263098499 steps=  470 RMS= 0.76917E-03 Markov E=    -409.4807249     t=   694667.3
Qu     172526 E=     -382.2717352297 steps=  885 RMS= 0.93894E-03 Markov E=    -409.4807249     t=   694671.0
Qu     172527 E=     -398.8117674419 steps=  401 RMS= 0.89229E-03 Markov E=    -409.4807249     t=   694672.2
Qu     172528 E=     -405.0527293999 steps=  430 RMS= 0.97936E-03 Markov E=    -409.4807249     t=   694673.6
Qu     172529 E=     -409.4807489420 steps=  440 RMS= 0.93033E-03 Markov E=    -409.4807249     t=   694675.0
Qu     172530 E=     -404.8865974923 steps=  773 RMS= 0.83473E-03 Markov E=    -409.4807489     t=   694678.1
Qu     172531 E=     -405.0778788235 steps=  485 RMS= 0.69759E-03 Markov E=    -409.4807489     t=   694679.8
Qu     172532 E=     -388.8075887401 steps=  505 RMS= 0.93484E-03 Markov E=    -409.4807489     t=   694681.4
Qu     172533 E=     -394.9794230292 steps=  705 RMS= 0.90148E-03 Markov E=    -409.4807489     t=   694684.2
Qu     172534 E=     -400.6885890624 steps=  593 RMS= 0.85452E-03 Markov E=    -409.4807489     t=   694686.5
Qu     172535 E=     2093.3916636388 steps=  950 RMS= 0.69087E-03 Markov E=    -409.4807489     t=   694690.6
Qu     172536 E=     -399.8089029880 steps=  428 RMS= 0.71011E-03 Markov E=    -409.4807489     t=   694691.9
Qu     172537 E=     -409.4807586864 steps=  513 RMS= 0.98593E-03 Markov E=    -409.4807489     t=   694693.8
Qu     172538 E=     -397.2025747651 steps=  473 RMS= 0.98266E-03 Markov E=    -409.4807587     t=   694695.4
Qu     172539 E=     -409.4807221063 steps=  338 RMS= 0.79564E-03 Markov E=    -409.4807587     t=   694696.3
Qu     172540 E=     -405.0793984031 steps=  675 RMS= 0.96960E-03 Markov E=    -409.4807221     t=   694699.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172541  did not converge
Qu     172541 E=   407362.3556901178 steps= 8190 RMS= 0.39681E-01 Markov E=    -409.4807221     t=   694744.4
Qu     172542 E=     -398.2496779190 steps=  826 RMS= 0.91053E-03 Markov E=    -409.4807221     t=   694747.9
Qu     172543 E=     -398.7632332952 steps=  688 RMS= 0.93141E-03 Markov E=    -409.4807221     t=   694750.6
Qu     172544 E=     -409.4807553800 steps=  490 RMS= 0.90711E-03 Markov E=    -409.4807221     t=   694752.3
Qu     172545 E=     -409.4807420518 steps=  323 RMS= 0.91301E-03 Markov E=    -409.4807554     t=   694753.1
Qu     172546 E=     -384.8232615838 steps=  818 RMS= 0.59299E-03 Markov E=    -409.4807421     t=   694756.6
Qu     172547 E=     -400.8599424651 steps=  559 RMS= 0.85874E-03 Markov E=    -409.4807421     t=   694758.7
Qu     172548 E=     2104.9351250790 steps=  594 RMS= 0.87350E-03 Markov E=    -409.4807421     t=   694760.8
Qu     172549 E=     -409.4807581799 steps=  509 RMS= 0.93602E-03 Markov E=    -409.4807421     t=   694762.6
Qu     172550 E=     -396.0979876423 steps=  783 RMS= 0.96953E-03 Markov E=    -409.4807582     t=   694765.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     172551 E=     -409.4807435010 steps=  391 RMS= 0.95584E-03 Markov E=    -409.4807582     t=   694767.0
Qu     172552 E=     -392.4537274756 steps=  819 RMS= 0.94644E-03 Markov E=    -409.4807435     t=   694770.5
Qu     172553 E=     -405.0527071276 steps=  360 RMS= 0.92069E-03 Markov E=    -409.4807435     t=   694771.5
WARNING - Quench  172554  did not converge
Qu     172554 E=   919926.5671570088 steps=10000 RMS= 0.56560     Markov E=    -409.4807435     t=   694825.5
Qu     172555 E=     -399.7682517383 steps=  482 RMS= 0.66548E-03 Markov E=    -409.4807435     t=   694827.1
Qu     172556 E=     -405.0527087091 steps=  388 RMS= 0.85149E-03 Markov E=    -409.4807435     t=   694828.3
Qu     172557 E=     -405.0527228842 steps=  450 RMS= 0.95861E-03 Markov E=    -409.4807435     t=   694829.7
Qu     172558 E=     -404.8118580309 steps= 1035 RMS= 0.78768E-03 Markov E=    -409.4807435     t=   694834.1
Qu     172559 E=     -392.7526341336 steps=  469 RMS= 0.99541E-03 Markov E=    -409.4807435     t=   694835.6
Qu     172560 E=     -398.2496707325 steps=  450 RMS= 0.99384E-03 Markov E=    -409.4807435     t=   694837.1
Qu     172561 E=     -404.8118797210 steps=  492 RMS= 0.85716E-03 Markov E=    -409.4807435     t=   694838.7
Qu     172562 E=     -404.0198797994 steps=  515 RMS= 0.96880E-03 Markov E=    -409.4807435     t=   694840.5
Qu     172563 E=     -409.4807614833 steps=  441 RMS= 0.94211E-03 Markov E=    -409.4807435     t=   694841.9
Qu     172564 E=     -400.1795779074 steps=  625 RMS= 0.97727E-03 Markov E=    -409.4807615     t=   694844.3
Qu     172565 E=     -404.8128936705 steps=  728 RMS= 0.97683E-03 Markov E=    -409.4807615     t=   694847.2
Qu     172566 E=     -409.4807045782 steps=  383 RMS= 0.99267E-03 Markov E=    -409.4807615     t=   694848.4
Qu     172567 E=     -407.3462037448 steps=  526 RMS= 0.91234E-03 Markov E=    -409.4807046     t=   694850.3
Qu     172568 E=     -405.0802151559 steps=  876 RMS= 0.73848E-03 Markov E=    -409.4807046     t=   694854.0
Qu     172569 E=     -398.1066250202 steps=  577 RMS= 0.89877E-03 Markov E=    -409.4807046     t=   694856.1
Qu     172570 E=     -397.1322834537 steps=  432 RMS= 0.96251E-03 Markov E=    -409.4807046     t=   694857.5
Qu     172571 E=     -373.8855188647 steps=  857 RMS= 0.92652E-03 Markov E=    -409.4807046     t=   694861.0
Qu     172572 E=     -397.1540089891 steps=  560 RMS= 0.91016E-03 Markov E=    -409.4807046     t=   694863.0
Qu     172573 E=     -398.4879386272 steps=  418 RMS= 0.89479E-03 Markov E=    -409.4807046     t=   694864.3
Qu     172574 E=     -409.4807396205 steps=  307 RMS= 0.84030E-03 Markov E=    -409.4807046     t=   694865.1
Qu     172575 E=     -409.4956342980 steps=  564 RMS= 0.95874E-03 Markov E=    -409.4807396     t=   694867.2
Qu     172576 E=     -404.8118722375 steps=  434 RMS= 0.70067E-03 Markov E=    -409.4956343     t=   694868.6
Qu     172577 E=     -388.9356832442 steps=  621 RMS= 0.87702E-03 Markov E=    -409.4956343     t=   694870.9
Qu     172578 E=     -404.8126311609 steps=  655 RMS= 0.96653E-03 Markov E=    -409.4956343     t=   694873.4
Qu     172579 E=     -409.4956329760 steps=  323 RMS= 0.71742E-03 Markov E=    -409.4956343     t=   694874.3
Qu     172580 E=     -396.7607532226 steps=  718 RMS= 0.97404E-03 Markov E=    -409.4956330     t=   694877.1
Qu     172581 E=     -409.4956407535 steps=  366 RMS= 0.70802E-03 Markov E=    -409.4956330     t=   694878.2
Qu     172582 E=     -408.8966358579 steps=  371 RMS= 0.77734E-03 Markov E=    -409.4956408     t=   694879.3
Qu     172583 E=     -379.2508733548 steps=  747 RMS= 0.95615E-03 Markov E=    -408.8966359     t=   694882.4
Qu     172584 E=     -405.0132128244 steps=  473 RMS= 0.75442E-03 Markov E=    -408.8966359     t=   694883.9
Qu     172585 E=     -393.0462083363 steps=  497 RMS= 0.96423E-03 Markov E=    -405.0132128     t=   694885.7
Qu     172586 E=     -401.8298544226 steps=  424 RMS= 0.91396E-03 Markov E=    -405.0132128     t=   694887.0
Qu     172587 E=   147606.0166389152 steps= 4257 RMS= 0.92550E-03 Markov E=    -405.0132128     t=   694909.8
Qu     172588 E=     -405.0182551187 steps=  613 RMS= 0.99975E-03 Markov E=    -405.0132128     t=   694912.1
Qu     172589 E=     -396.6048938735 steps=  761 RMS= 0.89137E-03 Markov E=    -405.0182551     t=   694915.2
Qu     172590 E=     -408.8966430716 steps=  437 RMS= 0.80805E-03 Markov E=    -405.0182551     t=   694916.6
Qu     172591 E=     -408.8966094321 steps=  365 RMS= 0.91446E-03 Markov E=    -408.8966431     t=   694917.6
Qu     172592 E=     -405.0322173367 steps=  792 RMS= 0.72531E-03 Markov E=    -408.8966094     t=   694920.8
Qu     172593 E=     -408.8966251891 steps=  503 RMS= 0.90404E-03 Markov E=    -405.0322173     t=   694922.6
Qu     172594 E=     -408.8966208656 steps=  310 RMS= 0.82956E-03 Markov E=    -408.8966252     t=   694923.4
Qu     172595 E=     -383.3214734456 steps=  924 RMS= 0.70892E-03 Markov E=    -408.8966209     t=   694927.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172596  did not converge
Qu     172596 E=   418575.3448041892 steps= 6183 RMS= 0.93464E-02 Markov E=    -408.8966209     t=   694961.0
Qu     172597 E=     -405.0313940185 steps=  503 RMS= 0.96798E-03 Markov E=    -408.8966209     t=   694962.7
Qu     172598 E=     -405.0273863300 steps=  627 RMS= 0.96289E-03 Markov E=    -408.8966209     t=   694965.1
Qu     172599 E=     -409.4956403999 steps=  370 RMS= 0.98037E-03 Markov E=    -408.8966209     t=   694966.2
Qu     172600 E=     -393.3563252315 steps=  411 RMS= 0.99466E-03 Markov E=    -409.4956404     t=   694967.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     172601 E=     -388.6897182634 steps=  684 RMS= 0.86244E-03 Markov E=    -409.4956404     t=   694970.1
Qu     172602 E=     -399.0012142552 steps=  473 RMS= 0.91155E-03 Markov E=    -409.4956404     t=   694971.7
Qu     172603 E=     -403.1651229612 steps=  876 RMS= 0.81059E-03 Markov E=    -409.4956404     t=   694975.3
Qu     172604 E=     -393.6689651407 steps=  646 RMS= 0.94256E-03 Markov E=    -409.4956404     t=   694977.8
Qu     172605 E=     -395.2817955370 steps= 1067 RMS= 0.89795E-03 Markov E=    -409.4956404     t=   694982.5
Qu     172606 E=     -399.1180489299 steps=  690 RMS= 0.67881E-03 Markov E=    -409.4956404     t=   694985.3
Qu     172607 E=     -404.8222259506 steps=  662 RMS= 0.83045E-03 Markov E=    -409.4956404     t=   694987.8
Qu     172608 E=     -409.4956310958 steps=  431 RMS= 0.89686E-03 Markov E=    -409.4956404     t=   694989.2
Qu     172609 E=     -408.8966363266 steps=  561 RMS= 0.84394E-03 Markov E=    -409.4956311     t=   694991.2
Qu     172610 E=     -396.2170856519 steps= 1445 RMS= 0.62295E-03 Markov E=    -408.8966363     t=   694997.7
Qu     172611 E=     -405.0316653497 steps=  454 RMS= 0.90370E-03 Markov E=    -408.8966363     t=   694999.1
Qu     172612 E=     -405.0131920922 steps=  400 RMS= 0.93166E-03 Markov E=    -408.8966363     t=   695000.3
Qu     172613 E=     -377.0818355426 steps=  871 RMS= 0.89768E-03 Markov E=    -408.8966363     t=   695004.0
Qu     172614 E=     -405.0273671516 steps=  578 RMS= 0.93131E-03 Markov E=    -408.8966363     t=   695006.2
Qu     172615 E=     -404.4330911822 steps=  876 RMS= 0.98068E-03 Markov E=    -408.8966363     t=   695010.0
Qu     172616 E=     -405.0132138935 steps=  459 RMS= 0.77982E-03 Markov E=    -408.8966363     t=   695011.5
Qu     172617 E=     -391.1365320498 steps=  744 RMS= 0.85597E-03 Markov E=    -408.8966363     t=   695014.5
Qu     172618 E=     -405.0132163977 steps=  451 RMS= 0.96772E-03 Markov E=    -408.8966363     t=   695016.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172619  did not converge
Qu     172619 E=     2103.3015458821 steps=  992 RMS= 0.51089E-01 Markov E=    -408.8966363     t=   695020.4
Qu     172620 E=     -405.0144940683 steps=  779 RMS= 0.94769E-03 Markov E=    -408.8966363     t=   695023.6
Qu     172621 E=     -408.8966360116 steps=  378 RMS= 0.71391E-03 Markov E=    -408.8966363     t=   695024.7
Qu     172622 E=     -376.7772982587 steps=  406 RMS= 0.76387E-03 Markov E=    -408.8966360     t=   695026.0
Qu     172623 E=     -399.5714937229 steps=  375 RMS= 0.86254E-03 Markov E=    -408.8966360     t=   695027.1
Qu     172624 E=     -402.9578446809 steps=  354 RMS= 0.91636E-03 Markov E=    -408.8966360     t=   695028.2
Qu     172625 E=     -403.0989894973 steps=  480 RMS= 0.96664E-03 Markov E=    -408.8966360     t=   695029.8
Qu     172626 E=     -403.5336573213 steps=  386 RMS= 0.86662E-03 Markov E=    -403.0989895     t=   695030.9
Qu     172627 E=     2094.9301027006 steps=  674 RMS= 0.78473E-03 Markov E=    -403.5336573     t=   695033.5
Qu     172628 E=     -393.6751852708 steps=  866 RMS= 0.88898E-03 Markov E=    -403.5336573     t=   695037.1
Qu     172629 E=     -388.9213657449 steps=  872 RMS= 0.90462E-03 Markov E=    -403.5336573     t=   695040.8
Qu     172630 E=     -403.5336483906 steps=  375 RMS= 0.99314E-03 Markov E=    -403.5336573     t=   695041.9
Qu     172631 E=     -403.9270921198 steps=  420 RMS= 0.98879E-03 Markov E=    -403.5336484     t=   695043.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172632  did not converge
Qu     172632 E=   407368.0212625538 steps= 5281 RMS= 0.67467E-02 Markov E=    -403.9270921     t=   695071.8
Qu     172633 E=     -384.2674565657 steps=  471 RMS= 0.88696E-03 Markov E=    -403.9270921     t=   695073.4
WARNING - Quench  172634  did not converge
Qu     172634 E=  4181126.1883769010 steps=10000 RMS=  25.779     Markov E=    -403.9270921     t=   695130.2
Qu     172635 E=     -403.5336663163 steps=  342 RMS= 0.89616E-03 Markov E=    -403.9270921     t=   695131.2
Qu     172636 E=     -399.2275606609 steps=  805 RMS= 0.44189E-03 Markov E=    -403.9270921     t=   695134.4
Qu     172637 E=     -394.3189049963 steps=  668 RMS= 0.93835E-03 Markov E=    -403.9270921     t=   695137.0
Qu     172638 E=     -398.6587526193 steps=  427 RMS= 0.97460E-03 Markov E=    -403.9270921     t=   695138.4
Qu     172639 E=     -401.1593078640 steps=  456 RMS= 0.95773E-03 Markov E=    -403.9270921     t=   695139.8
Qu     172640 E=     -397.9210912777 steps=  730 RMS= 0.95527E-03 Markov E=    -403.9270921     t=   695142.7
Qu     172641 E=     -394.4254009434 steps= 1202 RMS= 0.99858E-03 Markov E=    -403.9270921     t=   695147.9
Qu     172642 E=     -402.4041222118 steps=  540 RMS= 0.95775E-03 Markov E=    -403.9270921     t=   695149.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172643  did not converge
Qu     172643 E=     -389.8595721813 steps=  996 RMS= 0.14066E-01 Markov E=    -403.9270921     t=   695154.4
Qu     172644 E=     -401.0315169637 steps=  614 RMS= 0.95212E-03 Markov E=    -403.9270921     t=   695156.7
Qu     172645 E=     -375.3138217112 steps=  670 RMS= 0.90472E-03 Markov E=    -403.9270921     t=   695159.3
Qu     172646 E=     -403.9271065483 steps=  316 RMS= 0.91483E-03 Markov E=    -403.9270921     t=   695160.2
Qu     172647 E=     -393.1323581765 steps=  473 RMS= 0.85790E-03 Markov E=    -403.9271065     t=   695161.7
Qu     172648 E=     -391.1592550523 steps=  637 RMS= 0.93556E-03 Markov E=    -403.9271065     t=   695164.2
Qu     172649 E=     -396.0295758148 steps=  401 RMS= 0.94917E-03 Markov E=    -403.9271065     t=   695165.4
Qu     172650 E=     -403.9271131582 steps=  309 RMS= 0.97696E-03 Markov E=    -403.9271065     t=   695166.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     172651 E=     -399.2099543034 steps=  539 RMS= 0.82809E-03 Markov E=    -403.9271132     t=   695168.2
Qu     172652 E=     -391.2206874447 steps=  602 RMS= 0.98181E-03 Markov E=    -403.9271132     t=   695170.5
Qu     172653 E=     -396.0295884512 steps=  498 RMS= 0.99247E-03 Markov E=    -403.9271132     t=   695172.2
Qu     172654 E=     -403.9271039523 steps=  320 RMS= 0.95372E-03 Markov E=    -403.9271132     t=   695173.1
Qu     172655 E=     -388.7859027937 steps=  538 RMS= 0.90652E-03 Markov E=    -403.9271040     t=   695175.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172656  did not converge
Qu     172656 E=   407364.4338464217 steps= 9430 RMS= 0.65934E-02 Markov E=    -403.9271040     t=   695227.3
Qu     172657 E=   147671.7285169183 steps= 3995 RMS= 0.90715E-03 Markov E=    -403.9271040     t=   695248.5
Qu     172658 E=     -402.4105215460 steps=  530 RMS= 0.82380E-03 Markov E=    -403.9271040     t=   695250.4
WARNING - Quench  172659  did not converge
Qu     172659 E=   943190.6866033894 steps=10000 RMS= 0.23041     Markov E=    -402.4105215     t=   695306.3
Qu     172660 E=     -399.2099300106 steps=  789 RMS= 0.74677E-03 Markov E=    -402.4105215     t=   695309.6
Qu     172661 E=     -399.2099469209 steps=  508 RMS= 0.96219E-03 Markov E=    -402.4105215     t=   695311.3
Qu     172662 E=     -402.4041137262 steps=  386 RMS= 0.87768E-03 Markov E=    -402.4105215     t=   695312.5
Qu     172663 E=     -399.2099486107 steps=  542 RMS= 0.97249E-03 Markov E=    -402.4041137     t=   695314.4
Qu     172664 E=     -399.2099020168 steps=  409 RMS= 0.85312E-03 Markov E=    -402.4041137     t=   695315.7
Qu     172665 E=     -395.8644539843 steps=  435 RMS= 0.81486E-03 Markov E=    -402.4041137     t=   695317.1
Qu     172666 E=     -396.4648876711 steps=  521 RMS= 0.68087E-03 Markov E=    -402.4041137     t=   695318.9
Qu     172667 E=     -396.1066702359 steps=  640 RMS= 0.90849E-03 Markov E=    -396.4648877     t=   695321.3
Qu     172668 E=     -396.1065253569 steps=  703 RMS= 0.88254E-03 Markov E=    -396.1066702     t=   695324.1
Qu     172669 E=     -398.7947891026 steps=  626 RMS= 0.84530E-03 Markov E=    -396.1065254     t=   695326.5
Qu     172670 E=     -398.7679302089 steps=  668 RMS= 0.87348E-03 Markov E=    -398.7947891     t=   695329.1
Qu     172671 E=     -386.4637576278 steps=  546 RMS= 0.92964E-03 Markov E=    -398.7679302     t=   695331.0
Qu     172672 E=     -386.1935403679 steps=  665 RMS= 0.98252E-03 Markov E=    -398.7679302     t=   695333.6
Qu     172673 E=     -390.3159638301 steps=  705 RMS= 0.83943E-03 Markov E=    -398.7679302     t=   695336.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172674  did not converge
Qu     172674 E=   418591.4013361118 steps= 8896 RMS= 0.11595E-02 Markov E=    -398.7679302     t=   695376.5
Qu     172675 E=     -370.4336788798 steps=  804 RMS= 0.83091E-03 Markov E=    -398.7679302     t=   695379.3
Qu     172676 E=     -397.7241416228 steps=  607 RMS= 0.98619E-03 Markov E=    -398.7679302     t=   695381.2
Qu     172677 E=     -398.7948028047 steps=  460 RMS= 0.85568E-03 Markov E=    -397.7241416     t=   695382.5
Qu     172678 E=     -398.7947684242 steps=  356 RMS= 0.90148E-03 Markov E=    -398.7948028     t=   695383.4
Qu     172679 E=     -398.8818873528 steps=  683 RMS= 0.93014E-03 Markov E=    -398.7947684     t=   695385.7
Qu     172680 E=     -398.7948205364 steps=  410 RMS= 0.71911E-03 Markov E=    -398.8818874     t=   695386.8
Qu     172681 E=     -398.7948102689 steps=  365 RMS= 0.96318E-03 Markov E=    -398.7948205     t=   695387.7
Qu     172682 E=     -398.8858046590 steps=  748 RMS= 0.95416E-03 Markov E=    -398.7948103     t=   695390.2
Qu     172683 E=     -396.9687686525 steps=  645 RMS= 0.73391E-03 Markov E=    -398.8858047     t=   695392.3
Qu     172684 E=     -389.9145260831 steps=  599 RMS= 0.95457E-03 Markov E=    -396.9687687     t=   695394.2
Qu     172685 E=     -398.8790217969 steps=  592 RMS= 0.80521E-03 Markov E=    -396.9687687     t=   695396.1
Qu     172686 E=     -398.9750876791 steps= 1023 RMS= 0.98452E-03 Markov E=    -398.8790218     t=   695399.8
Qu     172687 E=     -392.3460160040 steps= 1025 RMS= 0.95760E-03 Markov E=    -398.9750877     t=   695403.6
Qu     172688 E=     -398.9751883560 steps=  424 RMS= 0.82997E-03 Markov E=    -398.9750877     t=   695404.7
Qu     172689 E=     -398.8088582435 steps=  741 RMS= 0.87787E-03 Markov E=    -398.9751884     t=   695407.2
Qu     172690 E=     -398.8088353724 steps=  781 RMS= 0.94957E-03 Markov E=    -398.8088582     t=   695409.9
Qu     172691 E=     -398.8170394468 steps=  696 RMS= 0.93413E-03 Markov E=    -398.8088354     t=   695412.2
Qu     172692 E=     -398.9751600022 steps=  456 RMS= 0.89577E-03 Markov E=    -398.8170394     t=   695413.5
Qu     172693 E=     -398.9751792369 steps=  674 RMS= 0.83573E-03 Markov E=    -398.9751600     t=   695415.7
Qu     172694 E=     -392.7133603517 steps=  591 RMS= 0.97799E-03 Markov E=    -398.9751792     t=   695417.6
Qu     172695 E=     3311.3014211857 steps=  967 RMS= 0.87392E-03 Markov E=    -398.9751792     t=   695421.0
Qu     172696 E=     -398.9752021903 steps=  534 RMS= 0.94203E-03 Markov E=    -398.9751792     t=   695422.6
Qu     172697 E=     -398.9751075748 steps=  766 RMS= 0.99028E-03 Markov E=    -398.9752022     t=   695425.2
Qu     172698 E=     -390.9173093030 steps=  608 RMS= 0.93678E-03 Markov E=    -398.9751076     t=   695427.2
Qu     172699 E=     -395.4309787780 steps=  577 RMS= 0.73963E-03 Markov E=    -398.9751076     t=   695428.9
Qu     172700 E=     -398.9751703185 steps=  476 RMS= 0.95631E-03 Markov E=    -398.9751076     t=   695430.3
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     172701 E=     -398.8088678698 steps=  443 RMS= 0.98787E-03 Markov E=    -398.9751703     t=   695431.6
Qu     172702 E=     -396.9599765928 steps=  768 RMS= 0.63834E-03 Markov E=    -398.8088679     t=   695434.2
Qu     172703 E=     -395.5673735535 steps=  693 RMS= 0.89908E-03 Markov E=    -396.9599766     t=   695436.6
Qu     172704 E=     -391.9897460207 steps=  559 RMS= 0.90321E-03 Markov E=    -395.5673736     t=   695438.3
Qu     172705 E=     -377.7153454750 steps=  738 RMS= 0.82460E-03 Markov E=    -395.5673736     t=   695440.8
Qu     172706 E=     -386.5262418373 steps=  668 RMS= 0.79096E-03 Markov E=    -395.5673736     t=   695443.1
Qu     172707 E=     -395.5577946083 steps=  490 RMS= 0.94701E-03 Markov E=    -395.5673736     t=   695444.5
Qu     172708 E=     -393.4456936169 steps=  498 RMS= 0.96644E-03 Markov E=    -395.5577946     t=   695446.0
Qu     172709 E=     -394.1818337546 steps=  470 RMS= 0.67779E-03 Markov E=    -393.4456936     t=   695447.4
Qu     172710 E=     -392.5205857843 steps=  625 RMS= 0.90555E-03 Markov E=    -394.1818338     t=   695449.4
Qu     172711 E=     -392.5204215663 steps=  651 RMS= 0.93171E-03 Markov E=    -392.5205858     t=   695451.5
Qu     172712 E=     -398.1580338252 steps=  723 RMS= 0.80968E-03 Markov E=    -392.5204216     t=   695454.0
Qu     172713 E=     -394.4378607742 steps=  848 RMS= 0.68994E-03 Markov E=    -398.1580338     t=   695457.0
Qu     172714 E=     -398.1580386831 steps=  543 RMS= 0.77889E-03 Markov E=    -398.1580338     t=   695458.6
Qu     172715 E=     -399.6014788960 steps=  512 RMS= 0.94528E-03 Markov E=    -398.1580387     t=   695460.2
Qu     172716 E=     -398.5173100199 steps=  478 RMS= 0.87109E-03 Markov E=    -399.6014789     t=   695461.6
Qu     172717 E=     -398.1580408298 steps=  410 RMS= 0.91284E-03 Markov E=    -399.6014789     t=   695462.7
Qu     172718 E=     -397.6737538352 steps=  468 RMS= 0.61295E-03 Markov E=    -399.6014789     t=   695464.0
Qu     172719 E=     -398.9751696390 steps=  503 RMS= 0.77327E-03 Markov E=    -397.6737538     t=   695465.5
Qu     172720 E=     -398.9751779350 steps=  436 RMS= 0.82444E-03 Markov E=    -398.9751696     t=   695466.7
Qu     172721 E=     -398.8793721196 steps=  812 RMS= 0.97424E-03 Markov E=    -398.9751779     t=   695469.5
Qu     172722 E=     -398.8789506995 steps=  437 RMS= 0.94544E-03 Markov E=    -398.8793721     t=   695470.7
Qu     172723 E=     -398.8789591927 steps=  685 RMS= 0.81973E-03 Markov E=    -398.8789507     t=   695473.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172724  did not converge
Qu     172724 E=     -396.8828384480 steps=  991 RMS= 0.50949E-02 Markov E=    -398.8789592     t=   695476.8
Qu     172725 E=     -398.4789260040 steps=  900 RMS= 0.71879E-03 Markov E=    -398.8789592     t=   695480.0
Qu     172726 E=     -394.8213340639 steps=  831 RMS= 0.64738E-03 Markov E=    -398.8789592     t=   695482.9
Qu     172727 E=     -398.8790499623 steps=  560 RMS= 0.83141E-03 Markov E=    -398.8789592     t=   695484.6
Qu     172728 E=     -397.8521092711 steps=  966 RMS= 0.87180E-03 Markov E=    -398.8790500     t=   695488.1
Qu     172729 E=     -397.7547048213 steps=  856 RMS= 0.78600E-03 Markov E=    -397.8521093     t=   695491.1
Qu     172730 E=     -397.3756972388 steps=  475 RMS= 0.65826E-03 Markov E=    -397.7547048     t=   695492.5
Qu     172731 E=     -397.3756659581 steps=  422 RMS= 0.99061E-03 Markov E=    -397.3756972     t=   695493.6
WARNING - Quench  172732  did not converge
Qu     172732 E=  2740818.2041138850 steps=10000 RMS=  9.2635     Markov E=    -397.3756660     t=   695538.0
Qu     172733 E=     -397.1354669134 steps=  582 RMS= 0.81803E-03 Markov E=    -397.3756660     t=   695539.8
Qu     172734 E=     -397.1353377988 steps=  425 RMS= 0.75161E-03 Markov E=    -397.1354669     t=   695540.9
Qu     172735 E=     -397.3939427675 steps=  382 RMS= 0.95760E-03 Markov E=    -397.1353378     t=   695541.9
Qu     172736 E=     -397.3940600624 steps=  494 RMS= 0.82007E-03 Markov E=    -397.3939428     t=   695543.4
Qu     172737 E=     -388.6913650319 steps=  550 RMS= 0.91943E-03 Markov E=    -397.3940601     t=   695545.1
Qu     172738 E=     -387.1955879478 steps=  538 RMS= 0.86512E-03 Markov E=    -397.3940601     t=   695546.7
Qu     172739 E=     -391.2585637585 steps=  707 RMS= 0.61124E-03 Markov E=    -397.3940601     t=   695549.1
Qu     172740 E=     -398.1664456879 steps=  433 RMS= 0.69289E-03 Markov E=    -397.3940601     t=   695550.3
Qu     172741 E=     -389.8487945298 steps=  676 RMS= 0.96547E-03 Markov E=    -398.1664457     t=   695552.5
Qu     172742 E=     -398.7025393688 steps=  619 RMS= 0.99133E-03 Markov E=    -398.1664457     t=   695554.5
Qu     172743 E=     -397.3940652741 steps=  500 RMS= 0.94039E-03 Markov E=    -398.7025394     t=   695555.9
Qu     172744 E=     -384.7584051238 steps=  812 RMS= 0.97984E-03 Markov E=    -398.7025394     t=   695558.6
Qu     172745 E=     -390.1095684018 steps=  501 RMS= 0.96740E-03 Markov E=    -398.7025394     t=   695560.1
Qu     172746 E=     -391.0237857038 steps=  955 RMS= 0.88753E-03 Markov E=    -398.7025394     t=   695563.5
Qu     172747 E=     -396.4974182188 steps= 1105 RMS= 0.69935E-03 Markov E=    -398.7025394     t=   695567.6
Qu     172748 E=     -395.8531345559 steps=  594 RMS= 0.89606E-03 Markov E=    -398.7025394     t=   695569.5
Qu     172749 E=     -396.9051677257 steps=  480 RMS= 0.97892E-03 Markov E=    -398.7025394     t=   695570.9
Qu     172750 E=     -395.1756800127 steps=  992 RMS= 0.93913E-03 Markov E=    -396.9051677     t=   695574.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     172751 E=     -396.9051622684 steps=  442 RMS= 0.85377E-03 Markov E=    -396.9051677     t=   695575.7
Qu     172752 E=     -394.7612188927 steps=  520 RMS= 0.99041E-03 Markov E=    -396.9051623     t=   695577.3
Qu     172753 E=     -394.7612640866 steps=  481 RMS= 0.52502E-03 Markov E=    -394.7612189     t=   695578.7
Qu     172754 E=     -394.7610969509 steps=  446 RMS= 0.92483E-03 Markov E=    -394.7612641     t=   695579.9
Qu     172755 E=     -387.5996725829 steps=  602 RMS= 0.83759E-03 Markov E=    -394.7610970     t=   695581.8
Qu     172756 E=     -367.2395439909 steps=  924 RMS= 0.88319E-03 Markov E=    -394.7610970     t=   695585.0
Qu     172757 E=     -390.2680325779 steps=  528 RMS= 0.73360E-03 Markov E=    -394.7610970     t=   695586.5
Qu     172758 E=     -381.4290554888 steps= 1035 RMS= 0.72120E-03 Markov E=    -394.7610970     t=   695590.1
Qu     172759 E=     -394.7612472296 steps=  436 RMS= 0.89124E-03 Markov E=    -394.7610970     t=   695591.3
Qu     172760 E=     -394.8319886622 steps=  837 RMS= 0.46754E-03 Markov E=    -394.7612472     t=   695594.1
Qu     172761 E=     -385.8016379158 steps=  607 RMS= 0.84885E-03 Markov E=    -394.8319887     t=   695596.0
Qu     172762 E=     -391.2415261117 steps=  579 RMS= 0.89010E-03 Markov E=    -394.8319887     t=   695597.8
Qu     172763 E=     -383.8339092878 steps=  634 RMS= 0.94335E-03 Markov E=    -394.8319887     t=   695599.8
Qu     172764 E=     -388.3391588220 steps=  730 RMS= 0.86268E-03 Markov E=    -394.8319887     t=   695602.2
Qu     172765 E=     -383.8339117715 steps=  801 RMS= 0.89965E-03 Markov E=    -394.8319887     t=   695604.9
Qu     172766 E=     -394.8318604758 steps=  404 RMS= 0.99852E-03 Markov E=    -394.8319887     t=   695606.0
Qu     172767 E=     -387.0438294655 steps=  537 RMS= 0.94218E-03 Markov E=    -394.8318605     t=   695607.6
Qu     172768 E=     -394.8583507126 steps=  602 RMS= 0.93770E-03 Markov E=    -394.8318605     t=   695609.4
Qu     172769 E=     -394.8319728175 steps=  564 RMS= 0.94768E-03 Markov E=    -394.8583507     t=   695611.1
Qu     172770 E=     -394.8319585055 steps=  467 RMS= 0.95732E-03 Markov E=    -394.8319728     t=   695612.4
Qu     172771 E=     -371.7996062138 steps=  697 RMS= 0.80551E-03 Markov E=    -394.8319585     t=   695614.7
Qu     172772 E=     -395.2879244679 steps=  422 RMS= 0.93233E-03 Markov E=    -394.8319585     t=   695615.8
Qu     172773 E=     -395.2880202820 steps=  486 RMS= 0.99188E-03 Markov E=    -395.2879245     t=   695617.2
Qu     172774 E=     -394.8319740239 steps=  627 RMS= 0.91329E-03 Markov E=    -395.2880203     t=   695619.2
Qu     172775 E=     -394.6723574053 steps=  713 RMS= 0.65994E-03 Markov E=    -394.8319740     t=   695621.6
Qu     172776 E=     -388.0650882174 steps=  517 RMS= 0.71412E-03 Markov E=    -394.6723574     t=   695623.1
Qu     172777 E=     -394.9200097092 steps=  441 RMS= 0.91812E-03 Markov E=    -394.6723574     t=   695624.3
Qu     172778 E=     -396.5939410939 steps=  566 RMS= 0.93491E-03 Markov E=    -394.9200097     t=   695626.0
Qu     172779 E=     -398.9250139480 steps=  713 RMS= 0.99843E-03 Markov E=    -396.5939411     t=   695628.4
Qu     172780 E=     -395.5448693235 steps=  831 RMS= 0.90833E-03 Markov E=    -398.9250139     t=   695631.3
Qu     172781 E=     -393.7896621350 steps=  406 RMS= 0.83073E-03 Markov E=    -398.9250139     t=   695632.4
Qu     172782 E=     -398.9250349368 steps=  483 RMS= 0.76628E-03 Markov E=    -398.9250139     t=   695633.8
Qu     172783 E=     -395.4765428804 steps=  710 RMS= 0.92314E-03 Markov E=    -398.9250349     t=   695636.1
Qu     172784 E=     -392.3084332770 steps=  604 RMS= 0.91115E-03 Markov E=    -398.9250349     t=   695638.0
Qu     172785 E=     -397.6205913853 steps=  480 RMS= 0.94295E-03 Markov E=    -398.9250349     t=   695639.4
Qu     172786 E=     -397.6205306369 steps=  705 RMS= 0.94678E-03 Markov E=    -397.6205914     t=   695641.7
Qu     172787 E=     -388.3673699462 steps=  775 RMS= 0.69294E-03 Markov E=    -397.6205306     t=   695644.3
Qu     172788 E=     -397.8392267748 steps=  510 RMS= 0.95926E-03 Markov E=    -397.6205306     t=   695645.8
Qu     172789 E=     -397.8392053302 steps=  477 RMS= 0.58814E-03 Markov E=    -397.8392268     t=   695647.2
Qu     172790 E=     -397.8392216435 steps=  479 RMS= 0.94530E-03 Markov E=    -397.8392053     t=   695648.5
Qu     172791 E=     -393.9719539590 steps=  452 RMS= 0.90152E-03 Markov E=    -397.8392216     t=   695649.8
Qu     172792 E=     -386.9730133544 steps=  954 RMS= 0.97744E-03 Markov E=    -393.9719540     t=   695653.1
Qu     172793 E=     -392.5214024464 steps=  518 RMS= 0.97432E-03 Markov E=    -393.9719540     t=   695654.6
Qu     172794 E=     -388.9459435444 steps=  522 RMS= 0.80404E-03 Markov E=    -393.9719540     t=   695656.2
Qu     172795 E=     -398.4457552442 steps=  483 RMS= 0.79894E-03 Markov E=    -393.9719540     t=   695657.5
Qu     172796 E=     -398.4457886421 steps=  384 RMS= 0.93675E-03 Markov E=    -398.4457552     t=   695658.5
Qu     172797 E=     -397.6747793506 steps=  513 RMS= 0.96492E-03 Markov E=    -398.4457886     t=   695660.0
Qu     172798 E=     -400.9540614868 steps=  584 RMS= 0.95856E-03 Markov E=    -397.6747794     t=   695661.9
Qu     172799 E=     -403.6253425358 steps=  567 RMS= 0.89904E-03 Markov E=    -400.9540615     t=   695663.6
Qu     172800 E=     -392.7931119741 steps=  571 RMS= 0.71446E-03 Markov E=    -403.6253425     t=   695665.3
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     172801 E=     -399.1391528802 steps=  752 RMS= 0.87137E-03 Markov E=    -403.6253425     t=   695667.9
Qu     172802 E=     -391.8480944982 steps=  541 RMS= 0.89811E-03 Markov E=    -403.6253425     t=   695669.5
Qu     172803 E=     -403.7941922046 steps=  621 RMS= 0.98411E-03 Markov E=    -403.6253425     t=   695671.4
Qu     172804 E=     -403.7942072883 steps=  633 RMS= 0.78713E-03 Markov E=    -403.7941922     t=   695673.4
Qu     172805 E=     -382.5175913695 steps=  644 RMS= 0.88570E-03 Markov E=    -403.7942073     t=   695675.5
Qu     172806 E=     -403.7941934249 steps=  471 RMS= 0.98445E-03 Markov E=    -403.7942073     t=   695676.8
Qu     172807 E=     -403.7941302230 steps=  319 RMS= 0.99443E-03 Markov E=    -403.7941934     t=   695677.5
Qu     172808 E=     -397.3115490743 steps=  498 RMS= 0.88356E-03 Markov E=    -403.7941302     t=   695679.0
Qu     172809 E=     -403.7941556032 steps=  393 RMS= 0.92811E-03 Markov E=    -403.7941302     t=   695680.0
Qu     172810 E=     -384.9941477614 steps=  754 RMS= 0.78918E-03 Markov E=    -403.7941556     t=   695682.5
Qu     172811 E=     -384.3283878838 steps= 1478 RMS= 0.76604E-03 Markov E=    -403.7941556     t=   695687.8
Qu     172812 E=     -403.7942009659 steps=  498 RMS= 0.80361E-03 Markov E=    -403.7941556     t=   695689.2
Qu     172813 E=     -394.7596127355 steps=  436 RMS= 0.95443E-03 Markov E=    -403.7942010     t=   695690.4
Qu     172814 E=     -391.8480994480 steps=  502 RMS= 0.94984E-03 Markov E=    -403.7942010     t=   695691.8
Qu     172815 E=     -388.1867007336 steps=  521 RMS= 0.81401E-03 Markov E=    -403.7942010     t=   695693.3
Qu     172816 E=     -385.2330517918 steps=  831 RMS= 0.89705E-03 Markov E=    -403.7942010     t=   695696.1
Qu     172817 E=     -376.9514135345 steps=  596 RMS= 0.77855E-03 Markov E=    -403.7942010     t=   695697.9
Qu     172818 E=     -380.4784362262 steps= 1215 RMS= 0.88593E-03 Markov E=    -403.7942010     t=   695702.2
Qu     172819 E=     -384.6632397145 steps=  607 RMS= 0.96842E-03 Markov E=    -403.7942010     t=   695704.0
Qu     172820 E=     -403.7941098277 steps=  478 RMS= 0.89249E-03 Markov E=    -403.7942010     t=   695705.4
Qu     172821 E=     -389.5993390198 steps=  887 RMS= 0.75700E-03 Markov E=    -403.7941098     t=   695708.4
Qu     172822 E=     -403.7941773664 steps=  410 RMS= 0.93368E-03 Markov E=    -403.7941098     t=   695709.5
Qu     172823 E=     -388.6949197130 steps=  612 RMS= 0.90012E-03 Markov E=    -403.7941774     t=   695711.4
Qu     172824 E=     -394.6589995802 steps=  670 RMS= 0.98841E-03 Markov E=    -403.7941774     t=   695713.5
Qu     172825 E=     -379.9522665137 steps=  660 RMS= 0.97591E-03 Markov E=    -403.7941774     t=   695715.6
Qu     172826 E=     -393.9426327673 steps=  504 RMS= 0.92977E-03 Markov E=    -403.7941774     t=   695717.1
Qu     172827 E=     -403.7941977486 steps=  885 RMS= 0.96485E-03 Markov E=    -403.7941774     t=   695720.2
Qu     172828 E=     -395.6519581819 steps=  482 RMS= 0.99661E-03 Markov E=    -403.7941977     t=   695721.5
Qu     172829 E=     -403.7941818721 steps=  407 RMS= 0.99990E-03 Markov E=    -403.7941977     t=   695722.6
Qu     172830 E=     -400.9540550262 steps=  408 RMS= 0.83222E-03 Markov E=    -403.7941819     t=   695723.7
Qu     172831 E=     -403.7941840428 steps=  467 RMS= 0.95476E-03 Markov E=    -403.7941819     t=   695725.0
Qu     172832 E=     -380.5781839951 steps=  898 RMS= 0.93673E-03 Markov E=    -403.7941840     t=   695728.1
Qu     172833 E=     -395.9846728223 steps=  593 RMS= 0.95351E-03 Markov E=    -403.7941840     t=   695729.9
Qu     172834 E=     -403.7941555575 steps=  363 RMS= 0.82754E-03 Markov E=    -403.7941840     t=   695730.8
Qu     172835 E=     -380.1749369593 steps=  487 RMS= 0.91731E-03 Markov E=    -403.7941556     t=   695732.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172836  did not converge
Qu     172836 E=   565784.1516136220 steps= 7629 RMS= 0.49024E-02 Markov E=    -403.7941556     t=   695765.7
Qu     172837 E=     -392.8124662995 steps=  589 RMS= 0.92995E-03 Markov E=    -403.7941556     t=   695767.5
Qu     172838 E=     -403.7941902242 steps=  384 RMS= 0.89675E-03 Markov E=    -403.7941556     t=   695768.5
Qu     172839 E=     -401.1114296720 steps=  480 RMS= 0.94884E-03 Markov E=    -403.7941902     t=   695769.9
Qu     172840 E=     -403.7941818467 steps=  356 RMS= 0.90980E-03 Markov E=    -403.7941902     t=   695770.8
Qu     172841 E=     -384.6298637893 steps=  625 RMS= 0.90008E-03 Markov E=    -403.7941818     t=   695772.7
Qu     172842 E=     -392.4748446160 steps=  701 RMS= 0.81690E-03 Markov E=    -403.7941818     t=   695775.0
Qu     172843 E=     -385.6854835178 steps=  718 RMS= 0.75879E-03 Markov E=    -403.7941818     t=   695777.3
Qu     172844 E=     -400.9540339450 steps=  410 RMS= 0.64999E-03 Markov E=    -403.7941818     t=   695778.4
Qu     172845 E=     -403.7942038282 steps=  342 RMS= 0.83842E-03 Markov E=    -403.7941818     t=   695779.2
Qu     172846 E=     -403.7941876240 steps=  405 RMS= 0.87128E-03 Markov E=    -403.7942038     t=   695780.3
Qu     172847 E=     2085.3865587810 steps=  684 RMS= 0.86482E-03 Markov E=    -403.7941876     t=   695782.5
Qu     172848 E=     -400.9540338346 steps=  365 RMS= 0.98430E-03 Markov E=    -403.7941876     t=   695783.4
Qu     172849 E=     -379.7243366368 steps=  665 RMS= 0.75362E-03 Markov E=    -403.7941876     t=   695785.5
Qu     172850 E=     -391.8480979756 steps=  479 RMS= 0.89699E-03 Markov E=    -403.7941876     t=   695786.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     172851 E=     -389.8506696823 steps=  618 RMS= 0.94575E-03 Markov E=    -403.7941876     t=   695788.8
Qu     172852 E=     -385.2334854356 steps=  614 RMS= 0.85519E-03 Markov E=    -403.7941876     t=   695790.7
Qu     172853 E=     -388.3713096227 steps=  808 RMS= 0.69910E-03 Markov E=    -403.7941876     t=   695793.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172854  did not converge
Qu     172854 E=   147414.5613750058 steps=  249 RMS=  78.314     Markov E=    -403.7941876     t=   695794.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     172855 E=     -384.9935631835 steps=  734 RMS= 0.98192E-03 Markov E=    -403.7941876     t=   695797.1
Qu     172856 E=     -395.7672241319 steps=  477 RMS= 0.77221E-03 Markov E=    -403.7941876     t=   695798.5
Qu     172857 E=     -373.3315126198 steps=  736 RMS= 0.95336E-03 Markov E=    -403.7941876     t=   695800.9
Qu     172858 E=     -404.0732546910 steps=  443 RMS= 0.85034E-03 Markov E=    -403.7941876     t=   695802.1
Qu     172859 E=     -394.5133345200 steps=  897 RMS= 0.64991E-03 Markov E=    -404.0732547     t=   695805.3
Qu     172860 E=     -403.7941769532 steps=  449 RMS= 0.89696E-03 Markov E=    -404.0732547     t=   695806.5
Qu     172861 E=     -403.7941665778 steps=  390 RMS= 0.85256E-03 Markov E=    -403.7941770     t=   695807.5
Qu     172862 E=     -404.0230699100 steps=  447 RMS= 0.96582E-03 Markov E=    -403.7941666     t=   695808.7
Qu     172863 E=     -397.6036492743 steps=  429 RMS= 0.90865E-03 Markov E=    -404.0230699     t=   695809.9
Qu     172864 E=     -395.1319113287 steps=  443 RMS= 0.97478E-03 Markov E=    -404.0230699     t=   695811.1
Qu     172865 E=     -403.6217677032 steps=  526 RMS= 0.89988E-03 Markov E=    -404.0230699     t=   695812.7
Qu     172866 E=     -390.4983283010 steps=  692 RMS= 0.95026E-03 Markov E=    -403.6217677     t=   695815.0
Qu     172867 E=     -384.2292209500 steps=  544 RMS= 0.79175E-03 Markov E=    -403.6217677     t=   695816.6
Qu     172868 E=     -395.9155107718 steps=  523 RMS= 0.75119E-03 Markov E=    -403.6217677     t=   695818.2
Qu     172869 E=     -382.5150242453 steps=  793 RMS= 0.93449E-03 Markov E=    -403.6217677     t=   695820.9
Qu     172870 E=     -393.0687801707 steps=  493 RMS= 0.82241E-03 Markov E=    -403.6217677     t=   695822.3
Qu     172871 E=     -390.4197844470 steps=  508 RMS= 0.89393E-03 Markov E=    -403.6217677     t=   695823.8
Qu     172872 E=     -383.4534101718 steps=  652 RMS= 0.89423E-03 Markov E=    -403.6217677     t=   695826.0
Qu     172873 E=     -401.8346200852 steps=  402 RMS= 0.90929E-03 Markov E=    -403.6217677     t=   695827.0
Qu     172874 E=     -381.3108191178 steps= 1059 RMS= 0.63531E-03 Markov E=    -403.6217677     t=   695830.9
Qu     172875 E=     -388.4079484279 steps=  945 RMS= 0.89050E-03 Markov E=    -403.6217677     t=   695834.2
Qu     172876 E=     -383.7571763039 steps=  771 RMS= 0.84428E-03 Markov E=    -403.6217677     t=   695836.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172877  did not converge
Qu     172877 E=   933459.4784653633 steps= 7186 RMS= 0.52207E-01 Markov E=    -403.6217677     t=   695868.5
Qu     172878 E=     -393.0055987531 steps=  704 RMS= 0.82948E-03 Markov E=    -403.6217677     t=   695870.8
Qu     172879 E=     -395.6425487456 steps=  407 RMS= 0.75268E-03 Markov E=    -403.6217677     t=   695871.9
Qu     172880 E=     -396.6626441249 steps=  523 RMS= 0.89712E-03 Markov E=    -403.6217677     t=   695873.5
Qu     172881 E=     -391.1028878555 steps=  659 RMS= 0.76351E-03 Markov E=    -403.6217677     t=   695875.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172882  did not converge
Qu     172882 E=  1752575.9012747080 steps= 8820 RMS= 0.34626E-01 Markov E=    -403.6217677     t=   695914.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172883  did not converge
Qu     172883 E=     -389.0702926199 steps=  994 RMS= 0.95665E-01 Markov E=    -403.6217677     t=   695918.2
Qu     172884 E=     -405.6781771006 steps=  571 RMS= 0.83296E-03 Markov E=    -403.6217677     t=   695920.0
Qu     172885 E=     -405.6781409331 steps=  411 RMS= 0.98579E-03 Markov E=    -405.6781771     t=   695921.1
Qu     172886 E=     -396.7117711094 steps=  459 RMS= 0.65999E-03 Markov E=    -405.6781409     t=   695922.4
Qu     172887 E=     -384.9323968833 steps=  914 RMS= 0.98712E-03 Markov E=    -405.6781409     t=   695925.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172888  did not converge
Qu     172888 E=     -395.8098567208 steps=  994 RMS=  9496.2     Markov E=    -405.6781409     t=   695929.4
Qu     172889 E=     -391.0881428102 steps=  733 RMS= 0.89635E-03 Markov E=    -405.6781409     t=   695931.9
Qu     172890 E=     -397.6846678923 steps=  713 RMS= 0.90414E-03 Markov E=    -405.6781409     t=   695934.3
Qu     172891 E=     -396.4237756266 steps=  462 RMS= 0.97494E-03 Markov E=    -405.6781409     t=   695935.6
Qu     172892 E=     6802.1759622826 steps=  818 RMS= 0.86202E-03 Markov E=    -405.6781409     t=   695938.4
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     172893 E=     -383.8731987562 steps=  890 RMS= 0.76101E-03 Markov E=    -405.6781409     t=   695941.6
WARNING - Quench  172894  did not converge
Qu     172894 E=  1802895.2865470170 steps=10000 RMS=  33.974     Markov E=    -405.6781409     t=   695986.3
Qu     172895 E=     -394.9887472773 steps=  483 RMS= 0.79657E-03 Markov E=    -405.6781409     t=   695987.7
Qu     172896 E=     -398.6747631774 steps=  530 RMS= 0.84741E-03 Markov E=    -405.6781409     t=   695989.3
Qu     172897 E=     -397.6053328429 steps=  441 RMS= 0.90271E-03 Markov E=    -405.6781409     t=   695990.5
Qu     172898 E=     -387.5336273682 steps=  505 RMS= 0.97889E-03 Markov E=    -405.6781409     t=   695992.0
Qu     172899 E=     -374.0164320398 steps= 1234 RMS= 0.60444E-03 Markov E=    -405.6781409     t=   695996.7
Qu     172900 E=     -395.7531335896 steps=  761 RMS= 0.97781E-03 Markov E=    -405.6781409     t=   695999.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     172901 E=     -385.2407835560 steps=  531 RMS= 0.96580E-03 Markov E=    -405.6781409     t=   696001.0
Qu     172902 E=     -396.8837148312 steps=  434 RMS= 0.95115E-03 Markov E=    -405.6781409     t=   696002.2
Qu     172903 E=     -386.7529519411 steps=  610 RMS= 0.99675E-03 Markov E=    -405.6781409     t=   696004.1
Qu     172904 E=     2109.0046826370 steps= 1002 RMS= 0.94296E-03 Markov E=    -405.6781409     t=   696007.8
Qu     172905 E=     -387.4204046841 steps=  508 RMS= 0.77174E-03 Markov E=    -405.6781409     t=   696009.3
Qu     172906 E=     -406.8455325499 steps=  489 RMS= 0.92453E-03 Markov E=    -405.6781409     t=   696010.7
Qu     172907 E=     -406.8455194446 steps=  717 RMS= 0.71797E-03 Markov E=    -406.8455325     t=   696013.1
Qu     172908 E=     -392.3861687891 steps=  889 RMS= 0.94753E-03 Markov E=    -406.8455194     t=   696016.2
Qu     172909 E=     -394.4143370284 steps=  672 RMS= 0.88637E-03 Markov E=    -406.8455194     t=   696018.4
Qu     172910 E=     -398.1960443068 steps=  416 RMS= 0.85205E-03 Markov E=    -406.8455194     t=   696019.6
Qu     172911 E=     -391.3274623075 steps=  955 RMS= 0.85850E-03 Markov E=    -406.8455194     t=   696023.0
Qu     172912 E=     -377.1313926676 steps=  607 RMS= 0.91841E-03 Markov E=    -406.8455194     t=   696024.9
WARNING - Quench  172913  did not converge
Qu     172913 E=  1668854.4387035410 steps=10000 RMS= 0.40659     Markov E=    -406.8455194     t=   696069.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172914  did not converge
Qu     172914 E=     -383.8750450571 steps=  990 RMS= 0.37218E-02 Markov E=    -406.8455194     t=   696073.2
Qu     172915 E=     -396.3839245956 steps=  462 RMS= 0.98391E-03 Markov E=    -406.8455194     t=   696074.5
Qu     172916 E=     -392.2639988336 steps=  653 RMS= 0.97178E-03 Markov E=    -406.8455194     t=   696076.6
Qu     172917 E=     -395.6271593154 steps=  606 RMS= 0.98488E-03 Markov E=    -406.8455194     t=   696078.6
Qu     172918 E=     -394.9062829085 steps=  420 RMS= 0.82253E-03 Markov E=    -406.8455194     t=   696079.7
Qu     172919 E=     -398.2501683429 steps=  425 RMS= 0.99961E-03 Markov E=    -406.8455194     t=   696080.9
Qu     172920 E=     -406.8455083823 steps=  424 RMS= 0.91147E-03 Markov E=    -406.8455194     t=   696082.1
Qu     172921 E=     -380.6722696475 steps=  646 RMS= 0.98407E-03 Markov E=    -406.8455084     t=   696084.1
Qu     172922 E=     -391.9892141134 steps=  681 RMS= 0.86843E-03 Markov E=    -406.8455084     t=   696086.4
Qu     172923 E=     -395.9154937057 steps=  620 RMS= 0.86621E-03 Markov E=    -406.8455084     t=   696088.3
Qu     172924 E=     -389.5243107454 steps=  459 RMS= 0.69018E-03 Markov E=    -406.8455084     t=   696089.7
Qu     172925 E=     -377.2111930756 steps=  662 RMS= 0.95329E-03 Markov E=    -406.8455084     t=   696091.8
Qu     172926 E=     -406.8455281503 steps=  485 RMS= 0.88045E-03 Markov E=    -406.8455084     t=   696093.2
Qu     172927 E=     -396.0407754622 steps=  678 RMS= 0.85764E-03 Markov E=    -406.8455282     t=   696095.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172928  did not converge
Qu     172928 E=   401471.4765171487 steps= 5558 RMS= 0.16917E-01 Markov E=    -406.8455282     t=   696126.1
Qu     172929 E=     -397.8460832256 steps=  512 RMS= 0.99937E-03 Markov E=    -406.8455282     t=   696127.8
WARNING - Quench  172930  did not converge
Qu     172930 E=  1029144.6219496410 steps=10000 RMS=  2.7890     Markov E=    -406.8455282     t=   696182.6
Qu     172931 E=     -393.7773726989 steps=  515 RMS= 0.95373E-03 Markov E=    -406.8455282     t=   696184.4
Qu     172932 E=     -406.8454981523 steps=  322 RMS= 0.95481E-03 Markov E=    -406.8455282     t=   696185.2
Qu     172933 E=     -391.4413452079 steps=  945 RMS= 0.68042E-03 Markov E=    -406.8454982     t=   696189.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172934  did not converge
Qu     172934 E=     -378.5556343691 steps=  996 RMS= 0.55459E-01 Markov E=    -406.8454982     t=   696193.7
Qu     172935 E=     -389.4048005134 steps=  748 RMS= 0.99129E-03 Markov E=    -406.8454982     t=   696196.7
Qu     172936 E=     -398.0118986114 steps=  403 RMS= 0.94270E-03 Markov E=    -406.8454982     t=   696198.0
Qu     172937 E=     -397.9419833384 steps=  454 RMS= 0.83570E-03 Markov E=    -406.8454982     t=   696199.4
Qu     172938 E=     -398.2373294021 steps=  428 RMS= 0.88475E-03 Markov E=    -406.8454982     t=   696200.7
Qu     172939 E=     -397.9419772390 steps=  482 RMS= 0.93450E-03 Markov E=    -406.8454982     t=   696202.3
Qu     172940 E=     -382.1796989735 steps=  475 RMS= 0.84928E-03 Markov E=    -406.8454982     t=   696203.9
Qu     172941 E=     -373.7881600009 steps=  717 RMS= 0.86460E-03 Markov E=    -406.8454982     t=   696206.7
Qu     172942 E=     -391.3274499852 steps=  592 RMS= 0.55774E-03 Markov E=    -406.8454982     t=   696208.9
Qu     172943 E=     -403.3467585479 steps=  407 RMS= 0.79930E-03 Markov E=    -406.8454982     t=   696210.1
Qu     172944 E=     -405.6786665034 steps=  777 RMS= 0.93931E-03 Markov E=    -406.8454982     t=   696213.2
Qu     172945 E=     -406.3910675087 steps=  388 RMS= 0.78509E-03 Markov E=    -406.8454982     t=   696214.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172946  did not converge
Qu     172946 E=     -391.6573096067 steps=  994 RMS= 0.19237E-01 Markov E=    -406.8454982     t=   696218.7
Qu     172947 E=     -389.9397216446 steps=  568 RMS= 0.70819E-03 Markov E=    -406.8454982     t=   696220.8
Qu     172948 E=     -364.9095362983 steps=  875 RMS= 0.99363E-03 Markov E=    -406.8454982     t=   696224.4
Qu     172949 E=     -390.9384170885 steps=  644 RMS= 0.83188E-03 Markov E=    -406.8454982     t=   696226.9
Qu     172950 E=     -399.4932157967 steps=  640 RMS= 0.98869E-03 Markov E=    -406.8454982     t=   696229.3
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     172951 E=     -403.6218241871 steps=  482 RMS= 0.73686E-03 Markov E=    -406.8454982     t=   696230.9
Qu     172952 E=     -398.8575371600 steps=  507 RMS= 0.95638E-03 Markov E=    -406.8454982     t=   696232.6
Qu     172953 E=     2118.4128112935 steps= 1150 RMS= 0.99440E-03 Markov E=    -406.8454982     t=   696237.8
Qu     172954 E=     -391.2489177195 steps= 1044 RMS= 0.62183E-03 Markov E=    -406.8454982     t=   696242.4
Qu     172955 E=     -397.9419837499 steps=  512 RMS= 0.88663E-03 Markov E=    -406.8454982     t=   696244.2
Qu     172956 E=     -401.2427357721 steps=  637 RMS= 0.84989E-03 Markov E=    -406.8454982     t=   696246.7
Qu     172957 E=     -391.3274026986 steps=  582 RMS= 0.81341E-03 Markov E=    -406.8454982     t=   696248.8
Qu     172958 E=     -406.8453891278 steps=  358 RMS= 0.90978E-03 Markov E=    -406.8454982     t=   696249.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  172959  did not converge
Qu     172959 E=     -395.0120099477 steps=  982 RMS= 0.18537E-01 Markov E=    -406.8453891     t=   696254.2
Qu     172960 E=     -397.2976158717 steps=  843 RMS= 0.68157E-03 Markov E=    -406.8453891     t=   696257.8
Qu     172961 E=     -403.8877345711 steps=  500 RMS= 0.85185E-03 Markov E=    -406.8453891     t=   696259.4
Qu     172962 E=     -392.5099942896 steps=  890 RMS= 0.96626E-03 Markov E=    -403.8877346     t=   696263.2
Qu     172963 E=     -386.6821266479 steps=  853 RMS= 0.83583E-03 Markov E=    -403.8877346     t=   696266.8
Qu     172964 E=     -379.0017248916 steps=  483 RMS= 0.87887E-03 Markov E=    -403.8877346     t=   696268.3
Qu     172965 E=     -403.6251995907 steps=  372 RMS= 0.93613E-03 Markov E=    -403.8877346     t=   696269.3
Qu     172966 E=     -403.6251821445 steps=  455 RMS= 0.99315E-03 Markov E=    -403.6251996     t=   696270.7
Qu     172967 E=     -396.0860245874 steps=  474 RMS= 0.96607E-03 Markov E=    -403.6251821     t=   696272.2
Qu     172968 E=     -396.3636693442 steps=  445 RMS= 0.90671E-03 Markov E=    -403.6251821     t=   696273.6
Qu     172969 E=     -395.8431866004 steps=  564 RMS= 0.85928E-03 Markov E=    -403.6251821     t=   696275.6
Qu     172970 E=     -403.6252711116 steps=  592 RMS= 0.55242E-03 Markov E=    -403.6251821     t=   696277.7
Qu     172971 E=     -384.9398275385 steps=  780 RMS= 0.51617E-03 Markov E=    -403.6252711     t=   696280.7
Qu     172972 E=     -391.7025978798 steps=  505 RMS= 0.77534E-03 Markov E=    -403.6252711     t=   696282.4
Qu     172973 E=     -396.8955318736 steps=  589 RMS= 0.51900E-03 Markov E=    -403.6252711     t=   696284.5
Qu     172974 E=     -386.6805017376 steps=  606 RMS= 0.87011E-03 Markov E=    -403.6252711     t=   696286.7
Qu     172975 E=     -387.6768900858 steps=  796 RMS= 0.97609E-03 Markov E=    -403.6252711     t=   696290.0
Qu     172976 E=     -389.0014940514 steps=  717 RMS= 0.95590E-03 Markov E=    -403.6252711     t=   696292.7
Qu     172977 E=     -403.6252703680 steps=  576 RMS= 0.99753E-03 Markov E=    -403.6252711     t=   696294.8
Qu     172978 E=     -396.1704909237 steps=  524 RMS= 0.70497E-03 Markov E=    -403.6252704     t=   696296.5
Qu     172979 E=     2099.9477955766 steps=  875 RMS= 0.72640E-03 Markov E=    -403.6252704     t=   696300.1
Qu     172980 E=     -398.9375159184 steps=  739 RMS= 0.97296E-03 Markov E=    -403.6252704     t=   696303.0
Qu     172981 E=     -387.4818654398 steps=  939 RMS= 0.82677E-03 Markov E=    -403.6252704     t=   696306.9
Qu     172982 E=     -403.8877640515 steps=  498 RMS= 0.66470E-03 Markov E=    -403.6252704     t=   696308.5
Qu     172983 E=     -403.6252636687 steps=  917 RMS= 0.95832E-03 Markov E=    -403.8877641     t=   696312.3
Qu     172984 E=     -403.6257776128 steps=  891 RMS= 0.64001E-03 Markov E=    -403.6252637     t=   696316.0
Qu     172985 E=     -395.9906207947 steps=  619 RMS= 0.93221E-03 Markov E=    -403.6257776     t=   696318.3
Qu     172986 E=     -394.9516482073 steps=  354 RMS= 0.96998E-03 Markov E=    -403.6257776     t=   696319.3
Qu     172987 E=     -394.6396522514 steps=  480 RMS= 0.88393E-03 Markov E=    -403.6257776     t=   696320.8
Qu     172988 E=     -403.0038296254 steps=  463 RMS= 0.85165E-03 Markov E=    -403.6257776     t=   696322.3
Qu     172989 E=     -386.1404793303 steps=  766 RMS= 0.98563E-03 Markov E=    -403.0038296     t=   696325.3
Qu     172990 E=     -375.9747791812 steps=  689 RMS= 0.84654E-03 Markov E=    -403.0038296     t=   696327.9
Qu     172991 E=     2089.7231232090 steps=  510 RMS= 0.90473E-03 Markov E=    -403.0038296     t=   696329.6
Qu     172992 E=     -402.7425312000 steps=  898 RMS= 0.88250E-03 Markov E=    -403.0038296     t=   696333.4
Qu     172993 E=     -402.7359276229 steps=  335 RMS= 0.84600E-03 Markov E=    -402.7425312     t=   696334.3
Qu     172994 E=     -393.9170953991 steps=  587 RMS= 0.96544E-03 Markov E=    -402.7359276     t=   696336.4
Qu     172995 E=     -382.4020016854 steps=  831 RMS= 0.92733E-03 Markov E=    -402.7359276     t=   696339.8
Qu     172996 E=     -402.7359227249 steps=  342 RMS= 0.94817E-03 Markov E=    -402.7359276     t=   696340.7
Qu     172997 E=     -383.4853747031 steps=  520 RMS= 0.88689E-03 Markov E=    -402.7359227     t=   696342.4
Qu     172998 E=     -393.9580787485 steps=  711 RMS= 0.92400E-03 Markov E=    -402.7359227     t=   696345.2
Qu     172999 E=     -380.6523965760 steps=  842 RMS= 0.92022E-03 Markov E=    -402.7359227     t=   696348.5
Qu     173000 E=     -402.7359622302 steps=  479 RMS= 0.99432E-03 Markov E=    -402.7359227     t=   696350.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     173001 E=     -385.1802614727 steps=  699 RMS= 0.92381E-03 Markov E=    -402.7359622     t=   696352.9
Qu     173002 E=     -395.5890460393 steps=  765 RMS= 0.89851E-03 Markov E=    -402.7359622     t=   696356.0
Qu     173003 E=     -397.6812828389 steps=  672 RMS= 0.97282E-03 Markov E=    -402.7359622     t=   696358.6
WARNING - Quench  173004  did not converge
Qu     173004 E=   968122.9722397040 steps=10000 RMS= 0.15301     Markov E=    -402.7359622     t=   696412.1
Qu     173005 E=     -402.7359387247 steps=  421 RMS= 0.85547E-03 Markov E=    -402.7359622     t=   696413.3
Qu     173006 E=     -390.3148838458 steps= 1247 RMS= 0.63931E-03 Markov E=    -402.7359387     t=   696418.9
Qu     173007 E=     -403.6252605391 steps=  505 RMS= 0.73212E-03 Markov E=    -402.7359387     t=   696420.5
Qu     173008 E=     -403.6252050683 steps=  409 RMS= 0.79453E-03 Markov E=    -403.6252605     t=   696421.7
Qu     173009 E=     -370.2048107442 steps=  520 RMS= 0.81207E-03 Markov E=    -403.6252051     t=   696423.5
Qu     173010 E=     -395.9905879552 steps=  599 RMS= 0.88481E-03 Markov E=    -403.6252051     t=   696425.7
Qu     173011 E=     -381.5713032697 steps=  802 RMS= 0.65308E-03 Markov E=    -403.6252051     t=   696428.9
Qu     173012 E=     -386.6804679575 steps=  685 RMS= 0.71378E-03 Markov E=    -403.6252051     t=   696431.5
Qu     173013 E=     -403.1288756834 steps=  624 RMS= 0.68945E-03 Markov E=    -403.6252051     t=   696433.8
Qu     173014 E=     -395.8368497686 steps=  950 RMS= 0.96945E-03 Markov E=    -403.1288757     t=   696437.7
Qu     173015 E=     -395.3350262431 steps=  645 RMS= 0.94020E-03 Markov E=    -403.1288757     t=   696440.1
Qu     173016 E=     -394.4960215656 steps= 1139 RMS= 0.91345E-03 Markov E=    -403.1288757     t=   696445.1
Qu     173017 E=     -403.8877648406 steps=  568 RMS= 0.93110E-03 Markov E=    -403.1288757     t=   696447.1
Qu     173018 E=     -397.5653539739 steps=  706 RMS= 0.75489E-03 Markov E=    -403.8877648     t=   696449.9
Qu     173019 E=     -392.9858744855 steps=  780 RMS= 0.76292E-03 Markov E=    -403.8877648     t=   696453.0
Qu     173020 E=     -386.9616995774 steps=  866 RMS= 0.87854E-03 Markov E=    -403.8877648     t=   696456.6
Qu     173021 E=     -396.8925819328 steps=  728 RMS= 0.98372E-03 Markov E=    -403.8877648     t=   696459.5
Qu     173022 E=     -403.8876912437 steps=  368 RMS= 0.94209E-03 Markov E=    -403.8877648     t=   696460.5
Qu     173023 E=     -403.8877020754 steps=  350 RMS= 0.98970E-03 Markov E=    -403.8876912     t=   696461.4
Qu     173024 E=     -384.9706866587 steps=  856 RMS= 0.91144E-03 Markov E=    -403.8877021     t=   696464.9
Qu     173025 E=   147205.6187456791 steps= 5195 RMS= 0.85344E-03 Markov E=    -403.8877021     t=   696492.2
Qu     173026 E=     -402.9933768843 steps=  427 RMS= 0.97079E-03 Markov E=    -403.8877021     t=   696493.5
Qu     173027 E=     -402.9933507462 steps=  363 RMS= 0.93150E-03 Markov E=    -402.9933769     t=   696494.5
Qu     173028 E=     -379.2397898163 steps=  765 RMS= 0.60650E-03 Markov E=    -402.9933507     t=   696497.5
Qu     173029 E=     -375.9657243977 steps=  550 RMS= 0.88793E-03 Markov E=    -402.9933507     t=   696499.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173030  did not converge
Qu     173030 E=   548210.1104293701 steps= 8965 RMS= 0.76709E-02 Markov E=    -402.9933507     t=   696546.6
Qu     173031 E=     -375.5060407148 steps=  679 RMS= 0.95151E-03 Markov E=    -402.9933507     t=   696549.2
Qu     173032 E=     -403.9186611887 steps=  772 RMS= 0.91810E-03 Markov E=    -402.9933507     t=   696552.3
Qu     173033 E=     -396.8651228117 steps=  803 RMS= 0.91456E-03 Markov E=    -403.9186612     t=   696555.5
Qu     173034 E=     -403.8877617811 steps=  562 RMS= 0.95903E-03 Markov E=    -403.9186612     t=   696557.6
Qu     173035 E=     -403.8877363536 steps=  371 RMS= 0.88164E-03 Markov E=    -403.8877618     t=   696558.6
Qu     173036 E=     -387.0389731980 steps=  617 RMS= 0.82600E-03 Markov E=    -403.8877364     t=   696560.9
Qu     173037 E=     -395.0890159227 steps=  391 RMS= 0.94019E-03 Markov E=    -403.8877364     t=   696562.0
Qu     173038 E=     -395.0890407521 steps=  409 RMS= 0.90590E-03 Markov E=    -403.8877364     t=   696563.2
Qu     173039 E=     -403.6252460133 steps=  458 RMS= 0.79132E-03 Markov E=    -403.8877364     t=   696564.6
Qu     173040 E=     -374.1987163553 steps=  623 RMS= 0.95128E-03 Markov E=    -403.6252460     t=   696566.9
Qu     173041 E=     -403.6252715777 steps=  503 RMS= 0.96812E-03 Markov E=    -403.6252460     t=   696568.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     173042 E=     -395.1513993534 steps=  821 RMS= 0.66242E-03 Markov E=    -403.6252716     t=   696572.1
Qu     173043 E=     -403.6252495681 steps=  417 RMS= 0.94977E-03 Markov E=    -403.6252716     t=   696573.4
Qu     173044 E=     -395.0528610061 steps=  851 RMS= 0.70516E-03 Markov E=    -403.6252496     t=   696576.9
Qu     173045 E=     -403.6252382708 steps=  475 RMS= 0.81622E-03 Markov E=    -403.6252496     t=   696578.4
Qu     173046 E=     -403.6252299031 steps=  367 RMS= 0.97943E-03 Markov E=    -403.6252383     t=   696579.4
Qu     173047 E=     -373.6184757445 steps=  539 RMS= 0.90478E-03 Markov E=    -403.6252299     t=   696581.3
Qu     173048 E=     -396.9467856381 steps=  926 RMS= 0.77088E-03 Markov E=    -403.6252299     t=   696585.2
Qu     173049 E=     -386.6807334482 steps=  681 RMS= 0.95263E-03 Markov E=    -403.6252299     t=   696587.8
Qu     173050 E=     -378.2469650756 steps=  628 RMS= 0.85283E-03 Markov E=    -403.6252299     t=   696590.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     173051 E=     -403.6252514401 steps=  421 RMS= 0.99627E-03 Markov E=    -403.6252299     t=   696591.3
Qu     173052 E=     -403.6252631457 steps=  473 RMS= 0.88819E-03 Markov E=    -403.6252514     t=   696592.9
Qu     173053 E=     -403.6252137891 steps=  349 RMS= 0.70679E-03 Markov E=    -403.6252631     t=   696593.8
Qu     173054 E=     -398.9457353919 steps=  781 RMS= 0.87267E-03 Markov E=    -403.6252138     t=   696597.0
Qu     173055 E=     -384.0148643396 steps=  892 RMS= 0.84835E-03 Markov E=    -403.6252138     t=   696600.6
Qu     173056 E=     -389.3990595206 steps=  628 RMS= 0.95914E-03 Markov E=    -403.6252138     t=   696603.0
Qu     173057 E=     -390.2636206482 steps=  845 RMS= 0.98517E-03 Markov E=    -403.6252138     t=   696606.5
Qu     173058 E=     -384.8241289520 steps= 1057 RMS= 0.87348E-03 Markov E=    -403.6252138     t=   696611.0
Qu     173059 E=     -403.6251804427 steps=  390 RMS= 0.90131E-03 Markov E=    -403.6252138     t=   696612.1
Qu     173060 E=     -396.5009098825 steps=  723 RMS= 0.96790E-03 Markov E=    -403.6251804     t=   696615.0
Qu     173061 E=     -398.9452668763 steps=  768 RMS= 0.82470E-03 Markov E=    -403.6251804     t=   696618.1
Qu     173062 E=     -406.0912485472 steps= 1009 RMS= 0.91094E-03 Markov E=    -403.6251804     t=   696622.4
Qu     173063 E=     -386.8474453914 steps=  818 RMS= 0.79731E-03 Markov E=    -406.0912485     t=   696625.7
Qu     173064 E=     -398.6579290511 steps=  685 RMS= 0.77208E-03 Markov E=    -406.0912485     t=   696628.0
Qu     173065 E=     -373.3089479511 steps=  792 RMS= 0.72307E-03 Markov E=    -406.0912485     t=   696630.8
Qu     173066 E=     -390.9864349114 steps=  777 RMS= 0.97360E-03 Markov E=    -406.0912485     t=   696633.4
Qu     173067 E=     -385.8913870098 steps= 1091 RMS= 0.67679E-03 Markov E=    -406.0912485     t=   696637.5
Qu     173068 E=     -397.0532354391 steps=  450 RMS= 0.98738E-03 Markov E=    -406.0912485     t=   696638.8
Qu     173069 E=     -406.0912910312 steps=  410 RMS= 0.90663E-03 Markov E=    -406.0912485     t=   696639.9
Qu     173070 E=     -392.7805239392 steps=  629 RMS= 0.98301E-03 Markov E=    -406.0912910     t=   696642.0
Qu     173071 E=     -403.5694636732 steps=  447 RMS= 0.93398E-03 Markov E=    -406.0912910     t=   696643.2
Qu     173072 E=     -378.1866972967 steps=  579 RMS= 0.96184E-03 Markov E=    -406.0912910     t=   696645.1
Qu     173073 E=     -393.4223029179 steps=  934 RMS= 0.84528E-03 Markov E=    -406.0912910     t=   696648.4
Qu     173074 E=     -379.4001634103 steps=  626 RMS= 0.97015E-03 Markov E=    -406.0912910     t=   696650.5
Qu     173075 E=     -406.0912868444 steps=  582 RMS= 0.94610E-03 Markov E=    -406.0912910     t=   696652.3
Qu     173076 E=     -406.8455240641 steps=  459 RMS= 0.98663E-03 Markov E=    -406.0912868     t=   696653.6
Qu     173077 E=     -401.0126700923 steps=  718 RMS= 0.78088E-03 Markov E=    -406.8455241     t=   696656.1
Qu     173078 E=     -388.3320124713 steps=  606 RMS= 0.90979E-03 Markov E=    -406.8455241     t=   696658.0
Qu     173079 E=     -385.2409382676 steps=  928 RMS= 0.62636E-03 Markov E=    -406.8455241     t=   696661.3
Qu     173080 E=     -390.3149395599 steps=  663 RMS= 0.92869E-03 Markov E=    -406.8455241     t=   696663.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173081  did not converge
Qu     173081 E=   402779.0665202805 steps= 4505 RMS= 0.21127E-01 Markov E=    -406.8455241     t=   696683.5
Qu     173082 E=     -391.3274636022 steps=  911 RMS= 0.55451E-03 Markov E=    -406.8455241     t=   696686.8
Qu     173083 E=     -391.4732159877 steps=  471 RMS= 0.87176E-03 Markov E=    -406.8455241     t=   696688.2
Qu     173084 E=     -397.9419904166 steps=  470 RMS= 0.87280E-03 Markov E=    -406.8455241     t=   696689.5
Qu     173085 E=     -395.5061657830 steps=  551 RMS= 0.86407E-03 Markov E=    -406.8455241     t=   696691.2
Qu     173086 E=     -384.8139268391 steps=  837 RMS= 0.67312E-03 Markov E=    -406.8455241     t=   696694.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173087  did not converge
Qu     173087 E=     -390.7156450874 steps=  994 RMS= 0.17847E-01 Markov E=    -406.8455241     t=   696698.1
Qu     173088 E=     -387.4655963896 steps=  829 RMS= 0.90622E-03 Markov E=    -406.8455241     t=   696701.0
Qu     173089 E=     -403.5694443803 steps=  702 RMS= 0.81219E-03 Markov E=    -406.8455241     t=   696703.4
Qu     173090 E=     -399.4009575898 steps=  380 RMS= 0.88085E-03 Markov E=    -406.8455241     t=   696704.4
WARNING - Quench  173091  did not converge
Qu     173091 E=  1752576.5115136650 steps=10000 RMS=  3.6346     Markov E=    -406.8455241     t=   696749.1
Qu     173092 E=     -406.8455082392 steps=  396 RMS= 0.90613E-03 Markov E=    -406.8455241     t=   696750.2
Qu     173093 E=     -383.7862919201 steps=  677 RMS= 0.75110E-03 Markov E=    -406.8455082     t=   696752.4
Qu     173094 E=     -379.8493753273 steps=  809 RMS= 0.93249E-03 Markov E=    -406.8455082     t=   696755.3
Qu     173095 E=     -393.6545963130 steps=  707 RMS= 0.78593E-03 Markov E=    -406.8455082     t=   696757.7
Qu     173096 E=     -406.8455171059 steps=  396 RMS= 0.97045E-03 Markov E=    -406.8455082     t=   696758.7
Qu     173097 E=     -399.4008197088 steps=  338 RMS= 0.74749E-03 Markov E=    -406.8455171     t=   696759.6
Qu     173098 E=     -381.6098418780 steps=  747 RMS= 0.98248E-03 Markov E=    -406.8455171     t=   696762.1
Qu     173099 E=     -388.6115095567 steps=  608 RMS= 0.83622E-03 Markov E=    -406.8455171     t=   696764.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173100  did not converge
Qu     173100 E=     -385.8979461586 steps=  996 RMS= 0.19259E-01 Markov E=    -406.8455171     t=   696767.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     173101 E=     -406.8455271667 steps=  399 RMS= 0.93328E-03 Markov E=    -406.8455171     t=   696768.9
Qu     173102 E=     -406.8453943078 steps=  378 RMS= 0.97346E-03 Markov E=    -406.8455272     t=   696769.9
Qu     173103 E=     -397.9419361612 steps=  436 RMS= 0.95881E-03 Markov E=    -406.8453943     t=   696771.1
Qu     173104 E=     -391.3274451653 steps=  705 RMS= 0.80339E-03 Markov E=    -406.8453943     t=   696773.5
Qu     173105 E=     -397.2277197871 steps=  648 RMS= 0.94874E-03 Markov E=    -406.8453943     t=   696775.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173106  did not converge
Qu     173106 E=  1029136.5091054930 steps= 5558 RMS= 0.16497E-01 Markov E=    -406.8453943     t=   696801.2
Qu     173107 E=     -377.2593641281 steps=  570 RMS= 0.89967E-03 Markov E=    -406.8453943     t=   696803.0
Qu     173108 E=     -405.5377232234 steps=  642 RMS= 0.92465E-03 Markov E=    -406.8453943     t=   696805.1
Qu     173109 E=     -403.6217893505 steps=  479 RMS= 0.97644E-03 Markov E=    -406.8453943     t=   696806.5
Qu     173110 E=     -403.0192026753 steps=  449 RMS= 0.93158E-03 Markov E=    -406.8453943     t=   696807.8
Qu     173111 E=     -385.0459464523 steps=  861 RMS= 0.61542E-03 Markov E=    -406.8453943     t=   696810.8
Qu     173112 E=     -399.0689902292 steps=  432 RMS= 0.89418E-03 Markov E=    -406.8453943     t=   696812.0
Qu     173113 E=     -395.7674072138 steps=  616 RMS= 0.83867E-03 Markov E=    -406.8453943     t=   696814.0
Qu     173114 E=     -399.6115961475 steps=  722 RMS= 0.77229E-03 Markov E=    -406.8453943     t=   696816.5
Qu     173115 E=     -399.0689928454 steps=  457 RMS= 0.78924E-03 Markov E=    -406.8453943     t=   696817.9
Qu     173116 E=     -406.8455241610 steps=  437 RMS= 0.99660E-03 Markov E=    -406.8453943     t=   696819.1
Qu     173117 E=     -406.8457293487 steps=  484 RMS= 0.88933E-03 Markov E=    -406.8455242     t=   696820.5
Qu     173118 E=     -393.8738366704 steps=  637 RMS= 0.99255E-03 Markov E=    -406.8457293     t=   696822.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173119  did not converge
Qu     173119 E=   415124.6952602874 steps= 5412 RMS= 0.77374E-02 Markov E=    -406.8457293     t=   696846.7
Qu     173120 E=     -385.1524742250 steps=  506 RMS= 0.86534E-03 Markov E=    -406.8457293     t=   696848.2
Qu     173121 E=     -395.9732698736 steps=  568 RMS= 0.79456E-03 Markov E=    -406.8457293     t=   696850.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173122  did not converge
Qu     173122 E=     -390.9984754105 steps=  993 RMS= 0.12416E-01 Markov E=    -406.8457293     t=   696853.7
Qu     173123 E=     -404.0765066020 steps=  497 RMS= 0.86585E-03 Markov E=    -406.8457293     t=   696855.2
Qu     173124 E=     -391.9426799236 steps= 1186 RMS= 0.88404E-03 Markov E=    -406.8457293     t=   696859.7
Qu     173125 E=     -403.8877518843 steps=  504 RMS= 0.79926E-03 Markov E=    -406.8457293     t=   696861.1
Qu     173126 E=     -396.5006489551 steps=  540 RMS= 0.89356E-03 Markov E=    -403.8877519     t=   696862.8
Qu     173127 E=     -384.8068329415 steps=  851 RMS= 0.98118E-03 Markov E=    -403.8877519     t=   696865.7
Qu     173128 E=     -395.5642789771 steps=  793 RMS= 0.80717E-03 Markov E=    -403.8877519     t=   696868.5
Qu     173129 E=     -403.8877666120 steps=  386 RMS= 0.94046E-03 Markov E=    -403.8877519     t=   696869.5
Qu     173130 E=     -403.6252336566 steps=  501 RMS= 0.98648E-03 Markov E=    -403.8877666     t=   696871.0
Qu     173131 E=     -403.6252675908 steps=  551 RMS= 0.97547E-03 Markov E=    -403.6252337     t=   696872.7
Qu     173132 E=     -374.1348965766 steps=  704 RMS= 0.73014E-03 Markov E=    -403.6252676     t=   696875.1
Qu     173133 E=     -404.5264190284 steps=  488 RMS= 0.87780E-03 Markov E=    -403.6252676     t=   696876.5
Qu     173134 E=     -403.8877039524 steps=  383 RMS= 0.90741E-03 Markov E=    -404.5264190     t=   696877.5
Qu     173135 E=     -394.2653461198 steps=  794 RMS= 0.50417E-03 Markov E=    -404.5264190     t=   696880.2
Qu     173136 E=     -394.2377914105 steps=  666 RMS= 0.95705E-03 Markov E=    -404.5264190     t=   696882.4
Qu     173137 E=     -387.3676047413 steps=  849 RMS= 0.83261E-03 Markov E=    -404.5264190     t=   696885.3
Qu     173138 E=     -403.8877450861 steps=  771 RMS= 0.97596E-03 Markov E=    -404.5264190     t=   696888.0
Qu     173139 E=     -403.8877457691 steps=  344 RMS= 0.97966E-03 Markov E=    -403.8877451     t=   696888.8
Qu     173140 E=     -403.8877346670 steps=  416 RMS= 0.92650E-03 Markov E=    -403.8877458     t=   696889.9
Qu     173141 E=     -395.5191349458 steps=  418 RMS= 0.88449E-03 Markov E=    -403.8877347     t=   696891.0
Qu     173142 E=     -380.1198876400 steps=  866 RMS= 0.89074E-03 Markov E=    -403.8877347     t=   696894.0
Qu     173143 E=     -397.3874099619 steps=  611 RMS= 0.83544E-03 Markov E=    -403.8877347     t=   696896.0
Qu     173144 E=     -398.9455637760 steps=  800 RMS= 0.81560E-03 Markov E=    -403.8877347     t=   696898.8
Qu     173145 E=     -403.8877111304 steps=  346 RMS= 0.87620E-03 Markov E=    -403.8877347     t=   696899.6
Qu     173146 E=     -396.5231540197 steps=  799 RMS= 0.92280E-03 Markov E=    -403.8877111     t=   696902.3
Qu     173147 E=     -403.8889072121 steps=  739 RMS= 0.78618E-03 Markov E=    -403.8877111     t=   696904.8
Qu     173148 E=     -403.8877701935 steps=  559 RMS= 0.88548E-03 Markov E=    -403.8889072     t=   696906.5
Qu     173149 E=     -403.8877649372 steps=  431 RMS= 0.94135E-03 Markov E=    -403.8877702     t=   696907.7
Qu     173150 E=     -385.1485347958 steps=  907 RMS= 0.93257E-03 Markov E=    -403.8877649     t=   696910.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173151  did not converge
Qu     173151 E=     -403.8970139751 steps=  991 RMS= 0.58776E-02 Markov E=    -403.8877649     t=   696914.7
Qu     173152 E=     -378.7746281399 steps=  469 RMS= 0.95359E-03 Markov E=    -403.8970140     t=   696916.0
Qu     173153 E=     -378.7745605083 steps=  467 RMS= 0.93086E-03 Markov E=    -403.8970140     t=   696917.3
Qu     173154 E=     -399.2709989875 steps=  766 RMS= 0.96534E-03 Markov E=    -403.8970140     t=   696920.0
Qu     173155 E=     -396.3636681587 steps=  399 RMS= 0.94322E-03 Markov E=    -403.8970140     t=   696921.0
Qu     173156 E=     -396.1899405472 steps=  692 RMS= 0.99485E-03 Markov E=    -403.8970140     t=   696923.4
Qu     173157 E=     -394.0077908929 steps=  499 RMS= 0.89589E-03 Markov E=    -403.8970140     t=   696924.9
Qu     173158 E=     -395.0890089227 steps=  364 RMS= 0.99069E-03 Markov E=    -403.8970140     t=   696925.8
Qu     173159 E=     -387.4170401665 steps=  819 RMS= 0.93821E-03 Markov E=    -403.8970140     t=   696928.7
Qu     173160 E=     -394.9123566663 steps=  852 RMS= 0.59911E-03 Markov E=    -403.8970140     t=   696931.7
Qu     173161 E=     -399.2706044946 steps=  810 RMS= 0.85693E-03 Markov E=    -403.8970140     t=   696934.5
Qu     173162 E=     -403.6252537913 steps=  648 RMS= 0.74977E-03 Markov E=    -403.8970140     t=   696936.7
Qu     173163 E=     -387.4461619687 steps=  848 RMS= 0.66012E-03 Markov E=    -403.6252538     t=   696939.6
Qu     173164 E=     -388.9970969320 steps=  658 RMS= 0.77110E-03 Markov E=    -403.6252538     t=   696941.7
Qu     173165 E=     -388.2518901011 steps=  870 RMS= 0.72412E-03 Markov E=    -403.6252538     t=   696944.8
Qu     173166 E=   147663.9323880949 steps= 4702 RMS= 0.54588E-03 Markov E=    -403.6252538     t=   696965.2
Qu     173167 E=     -396.3636371398 steps=  383 RMS= 0.90843E-03 Markov E=    -403.6252538     t=   696966.2
Qu     173168 E=     -396.5006242548 steps=  810 RMS= 0.93136E-03 Markov E=    -403.6252538     t=   696969.0
Qu     173169 E=     -381.7307774619 steps=  667 RMS= 0.97693E-03 Markov E=    -403.6252538     t=   696971.1
Qu     173170 E=     -394.9516539005 steps=  472 RMS= 0.99929E-03 Markov E=    -403.6252538     t=   696972.5
Qu     173171 E=     -397.6779696778 steps=  456 RMS= 0.92672E-03 Markov E=    -403.6252538     t=   696973.7
Qu     173172 E=     -403.6252480897 steps=  376 RMS= 0.95602E-03 Markov E=    -403.6252538     t=   696974.7
Qu     173173 E=     -386.6802039305 steps=  788 RMS= 0.96111E-03 Markov E=    -403.6252481     t=   696977.4
Qu     173174 E=     -381.9088831495 steps=  533 RMS= 0.99363E-03 Markov E=    -403.6252481     t=   696978.9
Qu     173175 E=     -395.0061202059 steps=  532 RMS= 0.89848E-03 Markov E=    -403.6252481     t=   696980.5
Qu     173176 E=     -403.6252393300 steps=  390 RMS= 0.78024E-03 Markov E=    -403.6252481     t=   696981.5
Qu     173177 E=     -398.0865822014 steps=  591 RMS= 0.82690E-03 Markov E=    -403.6252393     t=   696983.4
Qu     173178 E=     -403.6252666400 steps=  435 RMS= 0.93946E-03 Markov E=    -403.6252393     t=   696984.6
Qu     173179 E=     -389.7032148544 steps=  464 RMS= 0.69225E-03 Markov E=    -403.6252666     t=   696985.9
Qu     173180 E=     -403.6257185008 steps=  635 RMS= 0.94293E-03 Markov E=    -403.6252666     t=   696987.9
Qu     173181 E=     -403.6252305007 steps=  403 RMS= 0.94686E-03 Markov E=    -403.6257185     t=   696989.0
Qu     173182 E=     -394.9515500981 steps=  357 RMS= 0.91775E-03 Markov E=    -403.6252305     t=   696989.9
Qu     173183 E=     -377.4190025041 steps=  634 RMS= 0.78199E-03 Markov E=    -403.6252305     t=   696991.9
Qu     173184 E=     -397.9346627211 steps=  527 RMS= 0.92055E-03 Markov E=    -403.6252305     t=   696993.5
Qu     173185 E=     -403.6252574386 steps=  358 RMS= 0.69866E-03 Markov E=    -403.6252305     t=   696994.4
Qu     173186 E=     -401.8138771848 steps=  637 RMS= 0.61763E-03 Markov E=    -403.6252574     t=   696996.5
Qu     173187 E=     -389.3984656890 steps=  699 RMS= 0.70501E-03 Markov E=    -403.6252574     t=   696998.9
Qu     173188 E=     -395.9906141710 steps=  657 RMS= 0.99248E-03 Markov E=    -403.6252574     t=   697001.1
Qu     173189 E=     -395.8431384224 steps=  559 RMS= 0.84189E-03 Markov E=    -403.6252574     t=   697002.8
Qu     173190 E=     -401.8137551715 steps=  729 RMS= 0.99825E-03 Markov E=    -403.6252574     t=   697005.2
Qu     173191 E=     -394.2640073610 steps=  626 RMS= 0.64815E-03 Markov E=    -401.8137552     t=   697007.2
Qu     173192 E=     -401.8138564861 steps=  406 RMS= 0.77707E-03 Markov E=    -401.8137552     t=   697008.3
Qu     173193 E=     -401.8137777891 steps=  371 RMS= 0.89917E-03 Markov E=    -401.8138565     t=   697009.2
Qu     173194 E=     -395.8824503466 steps=  865 RMS= 0.57966E-03 Markov E=    -401.8137778     t=   697012.3
Qu     173195 E=     -393.7978115814 steps=  576 RMS= 0.94170E-03 Markov E=    -401.8137778     t=   697014.1
Qu     173196 E=     -401.3445256701 steps=  518 RMS= 0.96613E-03 Markov E=    -401.8137778     t=   697015.6
Qu     173197 E=     -401.3444455674 steps=  461 RMS= 0.91949E-03 Markov E=    -401.3445257     t=   697016.9
Qu     173198 E=     -390.6505285843 steps=  718 RMS= 0.85263E-03 Markov E=    -401.3444456     t=   697019.4
Qu     173199 E=     -401.3444841902 steps=  442 RMS= 0.99301E-03 Markov E=    -401.3444456     t=   697020.7
Qu     173200 E=     -401.3444062840 steps=  375 RMS= 0.89721E-03 Markov E=    -401.3444842     t=   697021.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     173201 E=     -394.9887446006 steps=  642 RMS= 0.89076E-03 Markov E=    -401.3444063     t=   697023.8
Qu     173202 E=     -392.9885911762 steps=  419 RMS= 0.92129E-03 Markov E=    -401.3444063     t=   697025.0
Qu     173203 E=     -399.6128599480 steps=  507 RMS= 0.97641E-03 Markov E=    -401.3444063     t=   697026.5
Qu     173204 E=     -386.3883305354 steps=  812 RMS= 0.91038E-03 Markov E=    -401.3444063     t=   697029.3
Qu     173205 E=     -397.3634700009 steps=  415 RMS= 0.69928E-03 Markov E=    -401.3444063     t=   697030.4
Qu     173206 E=     -396.1218056230 steps=  563 RMS= 0.88117E-03 Markov E=    -401.3444063     t=   697032.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173207  did not converge
Qu     173207 E=     -399.4248062422 steps=  976 RMS= 0.27838     Markov E=    -401.3444063     t=   697035.9
Qu     173208 E=     -399.7208235823 steps=  363 RMS= 0.84704E-03 Markov E=    -399.4248062     t=   697036.9
Qu     173209 E=     -398.1781023062 steps=  705 RMS= 0.63231E-03 Markov E=    -399.7208236     t=   697039.3
Qu     173210 E=     -398.1781213852 steps=  484 RMS= 0.49822E-03 Markov E=    -398.1781023     t=   697040.8
Qu     173211 E=     -398.1781137362 steps=  441 RMS= 0.89002E-03 Markov E=    -398.1781214     t=   697042.0
Qu     173212 E=     -394.2492332400 steps=  542 RMS= 0.75536E-03 Markov E=    -398.1781137     t=   697043.7
Qu     173213 E=     -398.5507715015 steps=  725 RMS= 0.91770E-03 Markov E=    -398.1781137     t=   697046.2
Qu     173214 E=     -398.4368380981 steps=  459 RMS= 0.82270E-03 Markov E=    -398.5507715     t=   697047.5
Qu     173215 E=     -396.3595781309 steps=  676 RMS= 0.79433E-03 Markov E=    -398.4368381     t=   697049.8
Qu     173216 E=     -399.1539220454 steps=  399 RMS= 0.93261E-03 Markov E=    -398.4368381     t=   697050.9
Qu     173217 E=     -384.1915880174 steps=  693 RMS= 0.88409E-03 Markov E=    -399.1539220     t=   697053.1
Qu     173218 E=     -381.8025440346 steps=  796 RMS= 0.91412E-03 Markov E=    -399.1539220     t=   697055.7
Qu     173219 E=     -395.1173226261 steps=  696 RMS= 0.54653E-03 Markov E=    -399.1539220     t=   697058.1
Qu     173220 E=     -396.3595376037 steps=  620 RMS= 0.96716E-03 Markov E=    -399.1539220     t=   697060.2
Qu     173221 E=     -394.6504471706 steps=  752 RMS= 0.69680E-03 Markov E=    -399.1539220     t=   697062.7
Qu     173222 E=     -399.0278891350 steps=  425 RMS= 0.93893E-03 Markov E=    -399.1539220     t=   697063.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173223  did not converge
Qu     173223 E=  1241373.1510987030 steps=  294 RMS=  303.07     Markov E=    -399.0278891     t=   697065.6
TRP   4 in SEG  1 has failed the amide bond check with angle69.253 IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     173224 E=     -395.9166630348 steps=  845 RMS= 0.86589E-03 Markov E=    -399.0278891     t=   697068.6
Qu     173225 E=     -383.8440074945 steps=  695 RMS= 0.55403E-03 Markov E=    -399.0278891     t=   697070.9
Qu     173226 E=     -398.3432375468 steps=  598 RMS= 0.87328E-03 Markov E=    -399.0278891     t=   697072.8
Qu     173227 E=     -388.5364067133 steps=  903 RMS= 0.75899E-03 Markov E=    -398.3432375     t=   697076.1
Qu     173228 E=     -398.1886122889 steps=  755 RMS= 0.80084E-03 Markov E=    -398.3432375     t=   697078.7
Qu     173229 E=     -398.1886664725 steps=  533 RMS= 0.91973E-03 Markov E=    -398.1886123     t=   697080.3
Qu     173230 E=     -380.8156822746 steps=  745 RMS= 0.77256E-03 Markov E=    -398.1886665     t=   697082.9
Qu     173231 E=     -378.1374085731 steps=  523 RMS= 0.89360E-03 Markov E=    -398.1886665     t=   697084.6
Qu     173232 E=     -396.9726724132 steps=  717 RMS= 0.97174E-03 Markov E=    -398.1886665     t=   697087.0
Qu     173233 E=     -396.8165400109 steps=  655 RMS= 0.99613E-03 Markov E=    -398.1886665     t=   697089.3
Qu     173234 E=     -393.6359928578 steps=  478 RMS= 0.92834E-03 Markov E=    -398.1886665     t=   697090.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173235  did not converge
Qu     173235 E=  1802894.7180409920 steps= 7029 RMS= 0.22747E-01 Markov E=    -398.1886665     t=   697122.8
Qu     173236 E=     -398.1886529832 steps=  457 RMS= 0.89024E-03 Markov E=    -398.1886665     t=   697124.1
Qu     173237 E=     -398.1886822803 steps=  468 RMS= 0.95245E-03 Markov E=    -398.1886530     t=   697125.5
Qu     173238 E=     -398.1886414295 steps=  454 RMS= 0.66345E-03 Markov E=    -398.1886823     t=   697126.8
Qu     173239 E=     -393.9529954572 steps=  485 RMS= 0.91412E-03 Markov E=    -398.1886414     t=   697128.3
Qu     173240 E=     -398.1886439118 steps=  373 RMS= 0.72188E-03 Markov E=    -398.1886414     t=   697129.3
Qu     173241 E=     -398.1884144790 steps=  406 RMS= 0.95947E-03 Markov E=    -398.1886439     t=   697130.4
Qu     173242 E=     -398.1886903038 steps=  496 RMS= 0.56009E-03 Markov E=    -398.1884145     t=   697131.9
Qu     173243 E=     -393.6359248834 steps=  642 RMS= 0.95991E-03 Markov E=    -398.1886903     t=   697134.0
Qu     173244 E=     -376.0092876531 steps=  639 RMS= 0.78280E-03 Markov E=    -398.1886903     t=   697136.0
Qu     173245 E=     -386.1959777408 steps=  870 RMS= 0.66062E-03 Markov E=    -398.1886903     t=   697139.1
Qu     173246 E=     -393.9521092255 steps=  467 RMS= 0.96892E-03 Markov E=    -398.1886903     t=   697140.5
Qu     173247 E=     -394.9271382880 steps=  644 RMS= 0.87580E-03 Markov E=    -393.9521092     t=   697142.6
Qu     173248 E=     -398.0059361263 steps=  624 RMS= 0.79515E-03 Markov E=    -394.9271383     t=   697144.7
Qu     173249 E=     -393.9172712416 steps=  674 RMS= 0.87775E-03 Markov E=    -398.0059361     t=   697146.9
Qu     173250 E=     -387.6531460278 steps=  667 RMS= 0.95906E-03 Markov E=    -398.0059361     t=   697149.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     173251 E=     -397.3789293721 steps=  707 RMS= 0.88742E-03 Markov E=    -398.0059361     t=   697151.6
Qu     173252 E=     -398.0059247657 steps=  498 RMS= 0.64608E-03 Markov E=    -398.0059361     t=   697153.1
Qu     173253 E=     -380.8362723234 steps=  934 RMS= 0.78781E-03 Markov E=    -398.0059248     t=   697156.6
Qu     173254 E=     -374.5788797210 steps=  793 RMS= 0.67557E-03 Markov E=    -398.0059248     t=   697159.4
Qu     173255 E=     -396.2304392512 steps=  451 RMS= 0.93644E-03 Markov E=    -398.0059248     t=   697160.7
Qu     173256 E=     -398.0059335546 steps=  510 RMS= 0.89067E-03 Markov E=    -398.0059248     t=   697162.2
Qu     173257 E=     -384.0793759749 steps=  535 RMS= 0.96562E-03 Markov E=    -398.0059336     t=   697163.9
Qu     173258 E=     -387.9844906295 steps=  804 RMS= 0.65886E-03 Markov E=    -398.0059336     t=   697166.6
Qu     173259 E=     -386.8674540253 steps=  636 RMS= 0.79802E-03 Markov E=    -398.0059336     t=   697168.7
Qu     173260 E=     -396.1250417392 steps=  781 RMS= 0.76936E-03 Markov E=    -398.0059336     t=   697171.5
Qu     173261 E=     -387.5817267714 steps=  854 RMS= 0.78792E-03 Markov E=    -398.0059336     t=   697174.5
Qu     173262 E=     -396.5822901716 steps= 1011 RMS= 0.99691E-03 Markov E=    -398.0059336     t=   697178.4
Qu     173263 E=     -398.0058275888 steps=  473 RMS= 0.94622E-03 Markov E=    -398.0059336     t=   697179.8
Qu     173264 E=     -390.4899088216 steps=  675 RMS= 0.92199E-03 Markov E=    -398.0058276     t=   697182.1
Qu     173265 E=     -398.0059136238 steps=  544 RMS= 0.71583E-03 Markov E=    -398.0058276     t=   697183.8
Qu     173266 E=     -371.3688125783 steps=  730 RMS= 0.91108E-03 Markov E=    -398.0059136     t=   697186.3
Qu     173267 E=     -399.0588460652 steps=  581 RMS= 0.90611E-03 Markov E=    -398.0059136     t=   697188.2
Qu     173268 E=     -398.0059208721 steps=  523 RMS= 0.92234E-03 Markov E=    -399.0588461     t=   697189.8
Qu     173269 E=     -373.7598856912 steps= 1000 RMS= 0.69229E-03 Markov E=    -398.0059209     t=   697193.5
Qu     173270 E=     -398.0059022871 steps=  561 RMS= 0.81469E-03 Markov E=    -398.0059209     t=   697195.3
Qu     173271 E=     -398.0059046463 steps=  535 RMS= 0.96959E-03 Markov E=    -398.0059023     t=   697197.0
Qu     173272 E=     -398.0059247474 steps=  554 RMS= 0.81932E-03 Markov E=    -398.0059046     t=   697198.7
Qu     173273 E=     -387.7930358078 steps=  582 RMS= 0.86909E-03 Markov E=    -398.0059247     t=   697200.5
Qu     173274 E=     -390.4446939105 steps=  718 RMS= 0.95999E-03 Markov E=    -398.0059247     t=   697203.0
Qu     173275 E=     -399.0588764951 steps=  567 RMS= 0.87607E-03 Markov E=    -398.0059247     t=   697204.8
Qu     173276 E=     -398.8792068619 steps=  735 RMS= 0.74034E-03 Markov E=    -399.0588765     t=   697207.3
Qu     173277 E=     -398.8792171479 steps=  524 RMS= 0.53767E-03 Markov E=    -398.8792069     t=   697208.9
Qu     173278 E=     -397.7932886707 steps=  406 RMS= 0.83113E-03 Markov E=    -398.8792171     t=   697210.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173279  did not converge
Qu     173279 E=   431835.1092902009 steps= 6869 RMS= 0.17960E-01 Markov E=    -398.8792171     t=   697241.0
Qu     173280 E=     -385.9329089042 steps=  988 RMS= 0.86786E-03 Markov E=    -398.8792171     t=   697244.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173281  did not converge
Qu     173281 E=     -398.7248495436 steps=  981 RMS= 0.48622E-01 Markov E=    -398.8792171     t=   697248.3
Qu     173282 E=     -398.3433329307 steps=  555 RMS= 0.79409E-03 Markov E=    -398.7248495     t=   697250.0
Qu     173283 E=     -388.2328824971 steps= 1019 RMS= 0.88124E-03 Markov E=    -398.3433329     t=   697253.8
Qu     173284 E=     -398.3433019187 steps=  386 RMS= 0.66592E-03 Markov E=    -398.3433329     t=   697254.8
Qu     173285 E=     -398.3432704719 steps=  473 RMS= 0.82545E-03 Markov E=    -398.3433019     t=   697256.2
Qu     173286 E=     -398.3433076167 steps=  597 RMS= 0.98538E-03 Markov E=    -398.3432705     t=   697258.1
Qu     173287 E=     -398.3433277465 steps=  798 RMS= 0.75496E-03 Markov E=    -398.3433076     t=   697261.0
Qu     173288 E=     -376.7225788250 steps=  939 RMS= 0.53225E-03 Markov E=    -398.3433277     t=   697264.4
Qu     173289 E=     -389.8659368701 steps=  815 RMS= 0.96041E-03 Markov E=    -398.3433277     t=   697267.3
Qu     173290 E=     -398.3433065856 steps=  542 RMS= 0.98086E-03 Markov E=    -398.3433277     t=   697269.0
Qu     173291 E=     -388.2328652275 steps=  875 RMS= 0.66688E-03 Markov E=    -398.3433066     t=   697272.1
Qu     173292 E=     -398.3431740377 steps=  370 RMS= 0.96410E-03 Markov E=    -398.3433066     t=   697273.0
Qu     173293 E=     -398.3433031562 steps=  494 RMS= 0.91508E-03 Markov E=    -398.3431740     t=   697274.5
Qu     173294 E=     -391.6733169845 steps=  558 RMS= 0.86292E-03 Markov E=    -398.3433032     t=   697276.3
Qu     173295 E=     -390.8752717796 steps=  524 RMS= 0.97340E-03 Markov E=    -398.3433032     t=   697277.9
Qu     173296 E=     -389.9221638683 steps=  533 RMS= 0.94223E-03 Markov E=    -398.3433032     t=   697279.5
Qu     173297 E=     -398.3433249141 steps=  467 RMS= 0.91397E-03 Markov E=    -398.3433032     t=   697280.9
Qu     173298 E=     -398.3432904275 steps=  497 RMS= 0.90002E-03 Markov E=    -398.3433249     t=   697282.3
Qu     173299 E=     -396.3596020167 steps=  513 RMS= 0.83304E-03 Markov E=    -398.3432904     t=   697283.9
WARNING - Quench  173300  did not converge
Qu     173300 E=   971041.2188248100 steps=10000 RMS=  2.7394     Markov E=    -398.3432904     t=   697329.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173301  did not converge
Qu     173301 E=     -379.7057922215 steps=  996 RMS= 0.40792E-01 Markov E=    -398.3432904     t=   697333.0
Qu     173302 E=     -398.3432595245 steps=  613 RMS= 0.79327E-03 Markov E=    -398.3432904     t=   697335.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173303  did not converge
Qu     173303 E=     -398.8788992727 steps=  971 RMS= 0.21528E-01 Markov E=    -398.3432595     t=   697338.8
Qu     173304 E=     -396.7131512124 steps=  586 RMS= 0.97471E-03 Markov E=    -398.8788993     t=   697340.7
Qu     173305 E=     -386.5538175141 steps=  784 RMS= 0.96437E-03 Markov E=    -398.8788993     t=   697343.5
WARNING - Quench  173306  did not converge
Qu     173306 E=  1752582.3856406210 steps=10000 RMS=  5.0276     Markov E=    -398.8788993     t=   697388.8
Qu     173307 E=     -375.8502475788 steps=  860 RMS= 0.95931E-03 Markov E=    -398.8788993     t=   697391.8
Qu     173308 E=     -379.5337748006 steps=  772 RMS= 0.84190E-03 Markov E=    -398.8788993     t=   697394.5
Qu     173309 E=     -397.7933445989 steps=  739 RMS= 0.99167E-03 Markov E=    -398.8788993     t=   697397.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173310  did not converge
Qu     173310 E=     -396.8413807700 steps=  991 RMS= 0.57661E-02 Markov E=    -398.8788993     t=   697400.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173311  did not converge
Qu     173311 E=     -389.3103768976 steps=  987 RMS= 0.22177E-01 Markov E=    -396.8413808     t=   697404.6
Qu     173312 E=     -397.7838579505 steps= 1091 RMS= 0.94187E-03 Markov E=    -396.8413808     t=   697408.8
Qu     173313 E=     -389.3083003188 steps=  992 RMS= 0.75630E-03 Markov E=    -397.7838580     t=   697412.6
Qu     173314 E=     -389.3082528648 steps= 1024 RMS= 0.60983E-03 Markov E=    -397.7838580     t=   697416.5
Qu     173315 E=     -391.6732781080 steps=  510 RMS= 0.94768E-03 Markov E=    -397.7838580     t=   697418.0
Qu     173316 E=     -397.7838199108 steps=  375 RMS= 0.89716E-03 Markov E=    -397.7838580     t=   697419.0
Qu     173317 E=     -383.6886114104 steps=  840 RMS= 0.80659E-03 Markov E=    -397.7838199     t=   697422.0
Qu     173318 E=     -397.7839080620 steps=  504 RMS= 0.80601E-03 Markov E=    -397.7838199     t=   697423.5
Qu     173319 E=     -394.9429074897 steps=  738 RMS= 0.97276E-03 Markov E=    -397.7839081     t=   697426.0
Qu     173320 E=     -391.6732965305 steps=  469 RMS= 0.93143E-03 Markov E=    -397.7839081     t=   697427.4
Qu     173321 E=     -391.1080928942 steps=  673 RMS= 0.96510E-03 Markov E=    -397.7839081     t=   697429.7
Qu     173322 E=     -398.7352921295 steps=  684 RMS= 0.76839E-03 Markov E=    -397.7839081     t=   697432.0
Qu     173323 E=     -398.7354168310 steps=  583 RMS= 0.97906E-03 Markov E=    -398.7352921     t=   697433.9
Qu     173324 E=     -396.0273516336 steps=  821 RMS= 0.76081E-03 Markov E=    -398.7354168     t=   697436.9
Qu     173325 E=     -374.3188717337 steps=  557 RMS= 0.85700E-03 Markov E=    -398.7354168     t=   697438.6
Qu     173326 E=     -398.7348978224 steps=  421 RMS= 0.77631E-03 Markov E=    -398.7354168     t=   697439.8
Qu     173327 E=     -388.0703728927 steps=  743 RMS= 0.96781E-03 Markov E=    -398.7348978     t=   697442.4
Qu     173328 E=     -397.7184281712 steps=  470 RMS= 0.86356E-03 Markov E=    -398.7348978     t=   697443.8
Qu     173329 E=     -398.1601949169 steps=  471 RMS= 0.75926E-03 Markov E=    -398.7348978     t=   697445.2
Qu     173330 E=     -388.3365826640 steps=  784 RMS= 0.82190E-03 Markov E=    -398.1601949     t=   697447.8
Qu     173331 E=     -388.9944565058 steps=  756 RMS= 0.63302E-03 Markov E=    -398.1601949     t=   697450.4
Qu     173332 E=     -391.6732116047 steps=  683 RMS= 0.85654E-03 Markov E=    -398.1601949     t=   697452.7
Qu     173333 E=     -397.7839077973 steps=  410 RMS= 0.90802E-03 Markov E=    -398.1601949     t=   697453.8
Qu     173334 E=     3305.8605177444 steps=  907 RMS= 0.99557E-03 Markov E=    -397.7839078     t=   697457.1
Qu     173335 E=     -394.3340334271 steps=  690 RMS= 0.97480E-03 Markov E=    -397.7839078     t=   697459.4
Qu     173336 E=     -384.7638950624 steps=  492 RMS= 0.97151E-03 Markov E=    -397.7839078     t=   697460.9
Qu     173337 E=     -396.4610130173 steps=  652 RMS= 0.98472E-03 Markov E=    -397.7839078     t=   697463.0
Qu     173338 E=     -396.3594247491 steps=  581 RMS= 0.74888E-03 Markov E=    -397.7839078     t=   697464.9
Qu     173339 E=     -390.6671439568 steps=  663 RMS= 0.81252E-03 Markov E=    -397.7839078     t=   697467.1
Qu     173340 E=     -389.3083294109 steps= 1031 RMS= 0.56600E-03 Markov E=    -397.7839078     t=   697471.0
Qu     173341 E=     -397.7842395039 steps=  595 RMS= 0.98044E-03 Markov E=    -397.7839078     t=   697472.9
Qu     173342 E=     -394.3340488380 steps=  549 RMS= 0.62508E-03 Markov E=    -397.7842395     t=   697474.6
Qu     173343 E=     -391.6281287829 steps=  806 RMS= 0.85265E-03 Markov E=    -397.7842395     t=   697477.4
Qu     173344 E=     -397.7838455730 steps=  366 RMS= 0.99707E-03 Markov E=    -397.7842395     t=   697478.4
Qu     173345 E=     -397.7838895770 steps=  504 RMS= 0.88755E-03 Markov E=    -397.7838456     t=   697479.9
Qu     173346 E=     -382.7442836922 steps=  916 RMS= 0.62183E-03 Markov E=    -397.7838896     t=   697483.3
Qu     173347 E=     -397.7838845183 steps=  632 RMS= 0.84798E-03 Markov E=    -397.7838896     t=   697485.3
Qu     173348 E=     -397.7845540916 steps=  749 RMS= 0.83041E-03 Markov E=    -397.7838845     t=   697488.0
Qu     173349 E=     -396.3595780539 steps=  628 RMS= 0.99072E-03 Markov E=    -397.7845541     t=   697490.0
Qu     173350 E=     -396.3596323265 steps=  747 RMS= 0.99355E-03 Markov E=    -397.7845541     t=   697492.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     173351 E=     -398.2516523674 steps=  738 RMS= 0.64547E-03 Markov E=    -396.3596323     t=   697495.2
Qu     173352 E=     -393.1384677513 steps=  709 RMS= 0.97670E-03 Markov E=    -398.2516524     t=   697497.7
Qu     173353 E=     -389.3083469455 steps=  871 RMS= 0.96406E-03 Markov E=    -398.2516524     t=   697500.9
Qu     173354 E=     -398.3107753715 steps=  474 RMS= 0.96641E-03 Markov E=    -398.2516524     t=   697502.2
Qu     173355 E=     -395.5714283989 steps=  468 RMS= 0.99287E-03 Markov E=    -398.3107754     t=   697503.6
Qu     173356 E=     -377.0220300757 steps=  565 RMS= 0.87252E-03 Markov E=    -398.3107754     t=   697505.4
Qu     173357 E=     -397.7933987811 steps=  513 RMS= 0.81626E-03 Markov E=    -398.3107754     t=   697507.0
Qu     173358 E=     -397.3244878750 steps=  474 RMS= 0.93841E-03 Markov E=    -397.7933988     t=   697508.4
WARNING - Quench  173359  did not converge
Qu     173359 E=   974506.0781616041 steps=10000 RMS=  3.4686     Markov E=    -397.3244879     t=   697554.0
Qu     173360 E=     -397.3235417841 steps=  510 RMS= 0.87627E-03 Markov E=    -397.3244879     t=   697555.5
Qu     173361 E=     -399.3942122330 steps=  455 RMS= 0.91407E-03 Markov E=    -397.3235418     t=   697556.8
Qu     173362 E=     -385.7010466905 steps=  852 RMS= 0.62366E-03 Markov E=    -399.3942122     t=   697559.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173363  did not converge
Qu     173363 E=   415141.0712689571 steps= 8614 RMS= 0.26305E-02 Markov E=    -399.3942122     t=   697598.7
Qu     173364 E=     -399.8281887906 steps=  698 RMS= 0.86220E-03 Markov E=    -399.3942122     t=   697601.1
Qu     173365 E=     -386.6412689574 steps=  693 RMS= 0.83534E-03 Markov E=    -399.8281888     t=   697603.4
Qu     173366 E=     -378.4309400583 steps=  945 RMS= 0.62152E-03 Markov E=    -399.8281888     t=   697606.9
Qu     173367 E=     -391.1323037960 steps=  860 RMS= 0.98500E-03 Markov E=    -399.8281888     t=   697610.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173368  did not converge
Qu     173368 E=  1014859.6918859850 steps= 7071 RMS= 0.35902E-01 Markov E=    -399.8281888     t=   697642.3
Qu     173369 E=     -390.1447158948 steps=  742 RMS= 0.68800E-03 Markov E=    -399.8281888     t=   697644.9
Qu     173370 E=     -397.3201289378 steps=  446 RMS= 0.77065E-03 Markov E=    -399.8281888     t=   697646.1
Qu     173371 E=     -397.3201833401 steps=  633 RMS= 0.85638E-03 Markov E=    -399.8281888     t=   697648.2
Qu     173372 E=     -399.8281602524 steps=  418 RMS= 0.99301E-03 Markov E=    -399.8281888     t=   697649.4
Qu     173373 E=     -397.5206559650 steps=  474 RMS= 0.81369E-03 Markov E=    -399.8281603     t=   697650.7
WARNING - Quench  173374  did not converge
Qu     173374 E=  1029152.0612321710 steps=10000 RMS= 0.73790     Markov E=    -399.8281603     t=   697695.5
Qu     173375 E=     -397.3201134079 steps=  467 RMS= 0.92451E-03 Markov E=    -399.8281603     t=   697696.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173376  did not converge
Qu     173376 E=      353.4502765599 steps=  113 RMS=  18267.     Markov E=    -399.8281603     t=   697697.6
THR   3 in SEG  1 has failed the amide bond check with angle60.146 IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     173377 E=     -399.8282165853 steps=  683 RMS= 0.65191E-03 Markov E=    -399.8281603     t=   697699.9
Qu     173378 E=     -399.4381231257 steps=  634 RMS= 0.70586E-03 Markov E=    -399.8282166     t=   697702.0
Qu     173379 E=     -397.3246008610 steps=  585 RMS= 0.93934E-03 Markov E=    -399.4381231     t=   697703.9
Qu     173380 E=     -399.0249168721 steps=  459 RMS= 0.92450E-03 Markov E=    -399.4381231     t=   697705.3
Qu     173381 E=     -391.4421529406 steps=  750 RMS= 0.90378E-03 Markov E=    -399.0249169     t=   697707.9
Qu     173382 E=     -399.8282615899 steps=  844 RMS= 0.83272E-03 Markov E=    -399.0249169     t=   697711.1
Qu     173383 E=     -399.3941848855 steps=  489 RMS= 0.71715E-03 Markov E=    -399.8282616     t=   697712.5
Qu     173384 E=     -397.3226160563 steps=  452 RMS= 0.94333E-03 Markov E=    -399.3941849     t=   697713.8
Qu     173385 E=     -399.3941882973 steps=  533 RMS= 0.93405E-03 Markov E=    -399.3941849     t=   697715.5
Qu     173386 E=     -392.3022066910 steps=  751 RMS= 0.73932E-03 Markov E=    -399.3941883     t=   697718.1
Qu     173387 E=     -390.8133447924 steps=  817 RMS= 0.62428E-03 Markov E=    -399.3941883     t=   697721.0
Qu     173388 E=     -400.5862736754 steps=  507 RMS= 0.86175E-03 Markov E=    -399.3941883     t=   697722.5
Qu     173389 E=     -400.5863468519 steps=  469 RMS= 0.98689E-03 Markov E=    -400.5862737     t=   697723.9
WARNING - Quench  173390  did not converge
Qu     173390 E=  1752577.6220049390 steps=10000 RMS= 0.51836     Markov E=    -400.5863469     t=   697769.2
Qu     173391 E=     -397.7214945140 steps=  883 RMS= 0.89323E-03 Markov E=    -400.5863469     t=   697772.4
Qu     173392 E=     -400.8114657098 steps=  510 RMS= 0.99342E-03 Markov E=    -400.5863469     t=   697774.0
Qu     173393 E=     -400.5863586338 steps=  728 RMS= 0.96432E-03 Markov E=    -400.8114657     t=   697776.5
Qu     173394 E=     -392.0511919757 steps=  720 RMS= 0.72690E-03 Markov E=    -400.8114657     t=   697778.9
Qu     173395 E=     -399.4552946970 steps=  434 RMS= 0.95073E-03 Markov E=    -400.8114657     t=   697780.1
Qu     173396 E=     -400.8114852427 steps=  512 RMS= 0.98905E-03 Markov E=    -400.8114657     t=   697781.7
Qu     173397 E=     -388.3556246594 steps=  841 RMS= 0.75773E-03 Markov E=    -400.8114852     t=   697784.7
Qu     173398 E=     -396.5618315714 steps=  556 RMS= 0.99340E-03 Markov E=    -400.8114852     t=   697786.4
Qu     173399 E=     -399.4555143636 steps=  444 RMS= 0.77243E-03 Markov E=    -400.8114852     t=   697787.7
Qu     173400 E=     -399.4555615950 steps=  610 RMS= 0.88538E-03 Markov E=    -400.8114852     t=   697789.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     173401 E=     -396.0737500328 steps=  464 RMS= 0.83402E-03 Markov E=    -399.4555616     t=   697791.1
Qu     173402 E=     -399.4555960285 steps=  445 RMS= 0.86343E-03 Markov E=    -399.4555616     t=   697792.4
Qu     173403 E=     -400.8114711975 steps=  491 RMS= 0.93475E-03 Markov E=    -399.4555960     t=   697793.9
Qu     173404 E=     -398.7627043492 steps=  647 RMS= 0.88219E-03 Markov E=    -400.8114712     t=   697796.0
Qu     173405 E=     -400.5863590995 steps=  487 RMS= 0.97903E-03 Markov E=    -400.8114712     t=   697797.5
Qu     173406 E=     -370.9899117570 steps=  767 RMS= 0.72956E-03 Markov E=    -400.5863591     t=   697800.2
Qu     173407 E=     -400.8113851737 steps=  447 RMS= 0.98076E-03 Markov E=    -400.5863591     t=   697801.4
Qu     173408 E=     -378.6649699443 steps=  686 RMS= 0.95755E-03 Markov E=    -400.8113852     t=   697803.7
Qu     173409 E=     -400.8114201866 steps=  379 RMS= 0.80605E-03 Markov E=    -400.8113852     t=   697804.7
Qu     173410 E=     -398.7725667966 steps=  746 RMS= 0.82410E-03 Markov E=    -400.8114202     t=   697807.3
Qu     173411 E=     -386.9401547615 steps=  696 RMS= 0.87726E-03 Markov E=    -400.8114202     t=   697809.6
Qu     173412 E=     -400.8114371950 steps=  647 RMS= 0.69387E-03 Markov E=    -400.8114202     t=   697811.7
Qu     173413 E=     -391.3543127858 steps=  736 RMS= 0.83992E-03 Markov E=    -400.8114372     t=   697814.3
Qu     173414 E=     -393.7363422443 steps=  489 RMS= 0.96189E-03 Markov E=    -400.8114372     t=   697815.7
Qu     173415 E=     -392.7212291610 steps=  627 RMS= 0.98228E-03 Markov E=    -400.8114372     t=   697817.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173416  did not converge
Qu     173416 E=   415138.0687300538 steps= 5675 RMS= 0.83805E-02 Markov E=    -400.8114372     t=   697842.9
Qu     173417 E=     -400.7062705286 steps=  427 RMS= 0.79317E-03 Markov E=    -400.8114372     t=   697844.1
Qu     173418 E=     -400.7062530666 steps=  519 RMS= 0.94183E-03 Markov E=    -400.7062705     t=   697845.7
Qu     173419 E=     -400.1822139878 steps=  640 RMS= 0.94256E-03 Markov E=    -400.7062531     t=   697847.8
Qu     173420 E=     -387.2690790562 steps=  958 RMS= 0.85979E-03 Markov E=    -400.7062531     t=   697851.3
Qu     173421 E=     -400.7062284083 steps=  477 RMS= 0.63388E-03 Markov E=    -400.7062531     t=   697852.7
Qu     173422 E=     -400.7852734786 steps=  583 RMS= 0.93592E-03 Markov E=    -400.7062284     t=   697854.5
Qu     173423 E=     -400.6929242881 steps=  543 RMS= 0.99164E-03 Markov E=    -400.7852735     t=   697856.2
Qu     173424 E=     -388.8607068244 steps=  455 RMS= 0.96356E-03 Markov E=    -400.6929243     t=   697857.5
Qu     173425 E=     -396.9750197547 steps=  664 RMS= 0.89648E-03 Markov E=    -400.6929243     t=   697859.7
Qu     173426 E=     -399.8930278252 steps=  451 RMS= 0.95793E-03 Markov E=    -396.9750198     t=   697861.0
Qu     173427 E=     -395.2636648352 steps=  807 RMS= 0.88506E-03 Markov E=    -399.8930278     t=   697863.9
Qu     173428 E=     -400.8069997709 steps=  401 RMS= 0.90448E-03 Markov E=    -399.8930278     t=   697865.0
Qu     173429 E=     -400.8069475677 steps=  469 RMS= 0.90063E-03 Markov E=    -400.8069998     t=   697866.3
Qu     173430 E=     -396.5224282159 steps=  523 RMS= 0.98954E-03 Markov E=    -400.8069476     t=   697867.9
Qu     173431 E=     -375.9456942064 steps=  740 RMS= 0.99224E-03 Markov E=    -400.8069476     t=   697870.5
Qu     173432 E=     -399.2309115327 steps=  496 RMS= 0.94831E-03 Markov E=    -400.8069476     t=   697872.0
Qu     173433 E=     -388.3891177719 steps=  710 RMS= 0.88116E-03 Markov E=    -399.2309115     t=   697874.4
Qu     173434 E=     -392.0617537644 steps=  482 RMS= 0.82082E-03 Markov E=    -399.2309115     t=   697875.7
Qu     173435 E=     -392.2796540071 steps=  675 RMS= 0.77779E-03 Markov E=    -399.2309115     t=   697877.9
Qu     173436 E=     -400.8069763104 steps=  583 RMS= 0.99950E-03 Markov E=    -399.2309115     t=   697879.8
Qu     173437 E=     -394.3499519222 steps=  662 RMS= 0.99889E-03 Markov E=    -400.8069763     t=   697881.9
Qu     173438 E=     -400.8069089775 steps=  427 RMS= 0.92541E-03 Markov E=    -400.8069763     t=   697883.1
Qu     173439 E=     -386.7421460379 steps=  961 RMS= 0.65745E-03 Markov E=    -400.8069090     t=   697886.5
Qu     173440 E=     -390.5093214890 steps=  801 RMS= 0.76022E-03 Markov E=    -400.8069090     t=   697889.3
Qu     173441 E=     -399.2308795530 steps=  578 RMS= 0.91606E-03 Markov E=    -400.8069090     t=   697891.2
Qu     173442 E=     -400.8081226554 steps=  556 RMS= 0.97544E-03 Markov E=    -400.8069090     t=   697892.9
Qu     173443 E=     -400.8070122725 steps=  544 RMS= 0.56944E-03 Markov E=    -400.8081227     t=   697894.6
Qu     173444 E=     -400.8131321225 steps=  653 RMS= 0.85277E-03 Markov E=    -400.8070123     t=   697896.7
Qu     173445 E=     -386.6662214314 steps=  693 RMS= 0.98044E-03 Markov E=    -400.8131321     t=   697898.9
Qu     173446 E=     -397.6471660138 steps=  657 RMS= 0.92235E-03 Markov E=    -400.8131321     t=   697901.2
Qu     173447 E=     -397.9056729881 steps=  620 RMS= 0.94782E-03 Markov E=    -400.8131321     t=   697903.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173448  did not converge
Qu     173448 E=  1038066.2366125310 steps= 7701 RMS= 0.46266E-01 Markov E=    -400.8131321     t=   697938.7
Qu     173449 E=     -386.6662866668 steps=  758 RMS= 0.52541E-03 Markov E=    -400.8131321     t=   697941.3
Qu     173450 E=     -390.4818550716 steps=  718 RMS= 0.99921E-03 Markov E=    -400.8131321     t=   697943.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     173451 E=     -400.8069885218 steps=  543 RMS= 0.65821E-03 Markov E=    -400.8131321     t=   697945.4
newres> Moving current best minimum to position     10 in the AVOID list E=    -411.4537940    
newres> Energy has not improved since step   168450 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     173452 E=     -391.1404226284 steps=  504 RMS= 0.91594E-03 Markov E=    -400.8068468     t=   697948.7
Qu     173453 E=     -400.8069989224 steps=  716 RMS= 0.91204E-03 Markov E=    -400.8068468     t=   697951.1
Qu     173454 E=     -387.3553387445 steps=  624 RMS= 0.85358E-03 Markov E=    -400.8069989     t=   697953.1
Qu     173455 E=     -400.8069850058 steps=  539 RMS= 0.98482E-03 Markov E=    -400.8069989     t=   697954.8
Qu     173456 E=     -390.5005188568 steps=  860 RMS= 0.82699E-03 Markov E=    -400.8069850     t=   697957.8
Qu     173457 E=     -400.8128887967 steps=  628 RMS= 0.77903E-03 Markov E=    -400.8069850     t=   697959.8
Qu     173458 E=     -398.0212255912 steps=  434 RMS= 0.89983E-03 Markov E=    -400.8128888     t=   697961.1
Qu     173459 E=     -400.8104995450 steps=  646 RMS= 0.92365E-03 Markov E=    -400.8128888     t=   697963.2
Qu     173460 E=     -400.8069806702 steps=  414 RMS= 0.99405E-03 Markov E=    -400.8104995     t=   697964.3
Qu     173461 E=     -377.6646409566 steps=  871 RMS= 0.80079E-03 Markov E=    -400.8069807     t=   697967.5
Qu     173462 E=     -400.8114558453 steps=  634 RMS= 0.85973E-03 Markov E=    -400.8069807     t=   697969.6
Qu     173463 E=     -385.8256856407 steps=  889 RMS= 0.93632E-03 Markov E=    -400.8114558     t=   697972.7
Qu     173464 E=     -400.8114641909 steps=  631 RMS= 0.96912E-03 Markov E=    -400.8114558     t=   697974.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173465  did not converge
Qu     173465 E=  1015981.0808089960 steps= 9355 RMS= 0.37364E-01 Markov E=    -400.8114642     t=   698016.7
Qu     173466 E=     -400.8114416493 steps=  532 RMS= 0.90988E-03 Markov E=    -400.8114642     t=   698018.3
WARNING - Quench  173467  did not converge
Qu     173467 E=  1668839.8525522050 steps=10000 RMS=  14.180     Markov E=    -400.8114416     t=   698063.5
Qu     173468 E=     -400.8114726900 steps=  637 RMS= 0.73129E-03 Markov E=    -400.8114416     t=   698065.6
Qu     173469 E=     -396.5225889196 steps= 1229 RMS= 0.86819E-03 Markov E=    -400.8114727     t=   698070.2
Qu     173470 E=     -385.3441524596 steps=  608 RMS= 0.73721E-03 Markov E=    -400.8114727     t=   698072.1
Qu     173471 E=     -389.2363013074 steps=  582 RMS= 0.90995E-03 Markov E=    -400.8114727     t=   698074.0
Qu     173472 E=     -391.5713058367 steps=  863 RMS= 0.76810E-03 Markov E=    -400.8114727     t=   698077.1
Qu     173473 E=     -391.5468143890 steps=  728 RMS= 0.97651E-03 Markov E=    -400.8114727     t=   698079.6
Qu     173474 E=     -384.4823725657 steps=  832 RMS= 0.94747E-03 Markov E=    -400.8114727     t=   698082.4
Qu     173475 E=     -388.9994854742 steps=  838 RMS= 0.71148E-03 Markov E=    -400.8114727     t=   698085.4
Qu     173476 E=     -400.8110833425 steps=  382 RMS= 0.91652E-03 Markov E=    -400.8114727     t=   698086.4
Qu     173477 E=     -400.8114358275 steps=  476 RMS= 0.92390E-03 Markov E=    -400.8110833     t=   698087.8
Qu     173478 E=   159623.7046060178 steps= 6897 RMS= 0.71325E-03 Markov E=    -400.8114358     t=   698118.8
Qu     173479 E=     -387.4622626967 steps=  509 RMS= 0.88169E-03 Markov E=    -400.8114358     t=   698120.3
Qu     173480 E=     -396.7752440635 steps=  955 RMS= 0.73725E-03 Markov E=    -400.8114358     t=   698123.8
Qu     173481 E=     -401.1229842752 steps=  441 RMS= 0.83837E-03 Markov E=    -400.8114358     t=   698125.1
Qu     173482 E=     -388.4779825278 steps=  931 RMS= 0.60873E-03 Markov E=    -401.1229843     t=   698128.5
Qu     173483 E=     -392.1240764297 steps=  617 RMS= 0.99545E-03 Markov E=    -401.1229843     t=   698130.5
Qu     173484 E=     -398.5538875004 steps=  521 RMS= 0.81433E-03 Markov E=    -401.1229843     t=   698132.1
Qu     173485 E=     -384.4904832969 steps=  567 RMS= 0.81155E-03 Markov E=    -401.1229843     t=   698133.8
Qu     173486 E=     -401.1230063179 steps=  513 RMS= 0.94915E-03 Markov E=    -401.1229843     t=   698135.4
Qu     173487 E=     -388.7243474939 steps=  852 RMS= 0.71436E-03 Markov E=    -401.1230063     t=   698138.4
Qu     173488 E=     -390.5749102442 steps= 1031 RMS= 0.81852E-03 Markov E=    -401.1230063     t=   698142.1
Qu     173489 E=     -394.1091193380 steps=  864 RMS= 0.98391E-03 Markov E=    -401.1230063     t=   698145.2
Qu     173490 E=     -396.7543329471 steps=  655 RMS= 0.66097E-03 Markov E=    -401.1230063     t=   698147.4
Qu     173491 E=     -389.9827289052 steps=  985 RMS= 0.83207E-03 Markov E=    -401.1230063     t=   698151.0
Qu     173492 E=     -387.1342382715 steps=  859 RMS= 0.55308E-03 Markov E=    -401.1230063     t=   698154.0
Qu     173493 E=     -386.4346885235 steps=  785 RMS= 0.98958E-03 Markov E=    -401.1230063     t=   698156.8
Qu     173494 E=     -397.5582147111 steps=  597 RMS= 0.87160E-03 Markov E=    -401.1230063     t=   698158.7
Qu     173495 E=     -398.5058625053 steps=  644 RMS= 0.74760E-03 Markov E=    -401.1230063     t=   698160.8
Qu     173496 E=     -398.5535827318 steps=  485 RMS= 0.96398E-03 Markov E=    -401.1230063     t=   698162.2
Qu     173497 E=     -384.4322755903 steps=  627 RMS= 0.77962E-03 Markov E=    -398.5535827     t=   698164.3
Qu     173498 E=     -396.1934178332 steps=  496 RMS= 0.99842E-03 Markov E=    -398.5535827     t=   698165.7
WARNING - Quench  173499  did not converge
Qu     173499 E=   600957.8751661256 steps=10000 RMS=  3.6093     Markov E=    -398.5535827     t=   698211.2
Qu     173500 E=     -386.5890358641 steps=  517 RMS= 0.95171E-03 Markov E=    -398.5535827     t=   698212.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     173501 E=     -398.5539493718 steps=  514 RMS= 0.79611E-03 Markov E=    -398.5535827     t=   698214.4
Qu     173502 E=     -391.4692860840 steps=  420 RMS= 0.82271E-03 Markov E=    -398.5539494     t=   698215.6
Qu     173503 E=     -389.9228161992 steps=  757 RMS= 0.65763E-03 Markov E=    -398.5539494     t=   698218.1
Qu     173504 E=     -381.8602660818 steps=  699 RMS= 0.64538E-03 Markov E=    -398.5539494     t=   698220.4
Qu     173505 E=     -390.3855044138 steps=  629 RMS= 0.96492E-03 Markov E=    -398.5539494     t=   698222.4
Qu     173506 E=     -382.1955795337 steps=  736 RMS= 0.96239E-03 Markov E=    -398.5539494     t=   698224.9
Qu     173507 E=     -390.4344412740 steps=  770 RMS= 0.70580E-03 Markov E=    -398.5539494     t=   698227.4
Qu     173508 E=     -398.4984010199 steps=  539 RMS= 0.99177E-03 Markov E=    -398.5539494     t=   698229.1
Qu     173509 E=     -396.7470429070 steps=  441 RMS= 0.92457E-03 Markov E=    -398.4984010     t=   698230.3
Qu     173510 E=     -385.3979030329 steps=  510 RMS= 0.96858E-03 Markov E=    -398.4984010     t=   698231.7
Qu     173511 E=     -398.4983605857 steps=  417 RMS= 0.94839E-03 Markov E=    -398.4984010     t=   698232.9
Qu     173512 E=     -398.5634757239 steps=  516 RMS= 0.64877E-03 Markov E=    -398.4983606     t=   698234.4
Qu     173513 E=     -394.2867693419 steps=  464 RMS= 0.98003E-03 Markov E=    -398.5634757     t=   698235.8
Qu     173514 E=     -398.5539590264 steps=  470 RMS= 0.99779E-03 Markov E=    -398.5634757     t=   698237.1
Qu     173515 E=     -393.7369426188 steps=  631 RMS= 0.68162E-03 Markov E=    -398.5539590     t=   698239.2
Qu     173516 E=     -390.2439067242 steps=  599 RMS= 0.87400E-03 Markov E=    -398.5539590     t=   698241.0
Qu     173517 E=     -398.5264770186 steps=  445 RMS= 0.88860E-03 Markov E=    -398.5539590     t=   698242.2
Qu     173518 E=     -389.3570544315 steps=  640 RMS= 0.91851E-03 Markov E=    -398.5264770     t=   698244.3
Qu     173519 E=     -393.1294108502 steps=  474 RMS= 0.94828E-03 Markov E=    -398.5264770     t=   698245.6
Qu     173520 E=     -398.2283030418 steps=  746 RMS= 0.94131E-03 Markov E=    -398.5264770     t=   698248.2
Qu     173521 E=     -398.4988953562 steps=  501 RMS= 0.77089E-03 Markov E=    -398.2283030     t=   698249.7
Qu     173522 E=     -375.3365501366 steps=  909 RMS= 0.98785E-03 Markov E=    -398.4988954     t=   698253.0
Qu     173523 E=     -378.8220413559 steps=  858 RMS= 0.95449E-03 Markov E=    -398.4988954     t=   698256.1
Qu     173524 E=     -398.4988349111 steps=  490 RMS= 0.96576E-03 Markov E=    -398.4988954     t=   698257.5
Qu     173525 E=     -398.4988755805 steps=  499 RMS= 0.83697E-03 Markov E=    -398.4988349     t=   698259.0
Qu     173526 E=     -376.8794738188 steps=  595 RMS= 0.93314E-03 Markov E=    -398.4988756     t=   698260.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173527  did not converge
Qu     173527 E=     -376.6659831600 steps=  989 RMS= 0.16322E-01 Markov E=    -398.4988756     t=   698264.4
Qu     173528 E=     -396.6639773445 steps=  621 RMS= 0.88642E-03 Markov E=    -398.4988756     t=   698266.4
Qu     173529 E=     -379.8604307797 steps=  729 RMS= 0.98669E-03 Markov E=    -396.6639773     t=   698268.9
Qu     173530 E=     -398.5706816698 steps=  467 RMS= 0.87769E-03 Markov E=    -396.6639773     t=   698270.2
Qu     173531 E=     -386.1796305130 steps=  590 RMS= 0.91256E-03 Markov E=    -398.5706817     t=   698272.0
Qu     173532 E=     -386.4785432908 steps=  664 RMS= 0.90588E-03 Markov E=    -398.5706817     t=   698274.2
Qu     173533 E=     -398.5537616328 steps=  442 RMS= 0.97160E-03 Markov E=    -398.5706817     t=   698275.5
Qu     173534 E=     -389.5391867185 steps=  568 RMS= 0.85258E-03 Markov E=    -398.5537616     t=   698277.2
Qu     173535 E=     -398.5690659465 steps=  431 RMS= 0.94967E-03 Markov E=    -398.5537616     t=   698278.4
Qu     173536 E=     -396.8264327832 steps=  531 RMS= 0.97172E-03 Markov E=    -398.5690659     t=   698280.1
Qu     173537 E=     -396.8265260536 steps=  459 RMS= 0.99367E-03 Markov E=    -396.8264328     t=   698281.3
Qu     173538 E=     -398.5690463099 steps=  595 RMS= 0.87786E-03 Markov E=    -396.8265261     t=   698283.3
Qu     173539 E=     -387.3997575167 steps=  741 RMS= 0.92527E-03 Markov E=    -398.5690463     t=   698285.8
Qu     173540 E=     -398.5539452354 steps=  583 RMS= 0.84565E-03 Markov E=    -398.5690463     t=   698287.7
Qu     173541 E=     -398.5538665651 steps=  426 RMS= 0.89750E-03 Markov E=    -398.5539452     t=   698288.9
Qu     173542 E=     -396.1933994714 steps=  490 RMS= 0.84644E-03 Markov E=    -398.5538666     t=   698290.4
Qu     173543 E=     -398.5539273291 steps=  453 RMS= 0.97621E-03 Markov E=    -398.5538666     t=   698291.6
Qu     173544 E=     -385.0087530258 steps=  474 RMS= 0.99548E-03 Markov E=    -398.5539273     t=   698293.0
Qu     173545 E=     -398.5538534164 steps=  642 RMS= 0.75193E-03 Markov E=    -398.5539273     t=   698295.1
Qu     173546 E=     -398.5691089490 steps=  512 RMS= 0.95269E-03 Markov E=    -398.5538534     t=   698296.6
Qu     173547 E=     -398.5698295499 steps=  461 RMS= 0.83770E-03 Markov E=    -398.5691089     t=   698297.9
Qu     173548 E=     -394.1717949509 steps=  452 RMS= 0.89666E-03 Markov E=    -398.5698295     t=   698299.2
Qu     173549 E=     -388.9794976221 steps=  879 RMS= 0.62889E-03 Markov E=    -398.5698295     t=   698302.3
Qu     173550 E=     -386.9511182495 steps=  753 RMS= 0.70018E-03 Markov E=    -398.5698295     t=   698304.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     173551 E=     -398.5690847060 steps=  388 RMS= 0.98726E-03 Markov E=    -398.5698295     t=   698306.0
Qu     173552 E=     -398.5691081350 steps=  396 RMS= 0.79108E-03 Markov E=    -398.5690847     t=   698307.0
Qu     173553 E=     -396.8265087522 steps=  396 RMS= 0.99713E-03 Markov E=    -398.5691081     t=   698308.1
Qu     173554 E=     -398.5691230403 steps=  485 RMS= 0.85665E-03 Markov E=    -398.5691081     t=   698309.5
Qu     173555 E=     -385.9302434329 steps=  965 RMS= 0.58563E-03 Markov E=    -398.5691230     t=   698313.0
Qu     173556 E=     -394.5133908553 steps=  838 RMS= 0.70525E-03 Markov E=    -398.5691230     t=   698316.1
Qu     173557 E=     -396.8265028492 steps=  418 RMS= 0.96383E-03 Markov E=    -398.5691230     t=   698317.3
Qu     173558 E=     -386.4123820583 steps=  561 RMS= 0.77842E-03 Markov E=    -398.5691230     t=   698319.0
Qu     173559 E=     -375.9493563329 steps= 1178 RMS= 0.97093E-03 Markov E=    -398.5691230     t=   698323.3
Qu     173560 E=     -398.6691766793 steps=  501 RMS= 0.91960E-03 Markov E=    -398.5691230     t=   698324.8
Qu     173561 E=     -398.4402056690 steps=  596 RMS= 0.81120E-03 Markov E=    -398.6691767     t=   698326.7
Qu     173562 E=     -398.5690672705 steps=  656 RMS= 0.85035E-03 Markov E=    -398.6691767     t=   698328.9
Qu     173563 E=     -398.5691213621 steps=  520 RMS= 0.96772E-03 Markov E=    -398.5690673     t=   698330.5
Qu     173564 E=     -398.5537681656 steps=  726 RMS= 0.99928E-03 Markov E=    -398.5691214     t=   698332.9
Qu     173565 E=     -398.5265580520 steps=  471 RMS= 0.92803E-03 Markov E=    -398.5537682     t=   698334.3
Qu     173566 E=     -398.5538893099 steps=  394 RMS= 0.87279E-03 Markov E=    -398.5265581     t=   698335.4
Qu     173567 E=     -377.2467950761 steps=  686 RMS= 0.96742E-03 Markov E=    -398.5538893     t=   698337.5
Qu     173568 E=     -401.1229749823 steps=  390 RMS= 0.79523E-03 Markov E=    -398.5538893     t=   698338.6
Qu     173569 E=     -401.1229761401 steps=  471 RMS= 0.99071E-03 Markov E=    -401.1229750     t=   698339.9
Qu     173570 E=     -387.2064624559 steps=  804 RMS= 0.85664E-03 Markov E=    -401.1229761     t=   698342.8
Qu     173571 E=     -401.1229887509 steps=  475 RMS= 0.83383E-03 Markov E=    -401.1229761     t=   698344.2
Qu     173572 E=     -385.3626286068 steps=  953 RMS= 0.68499E-03 Markov E=    -401.1229888     t=   698347.7
Qu     173573 E=     -384.3453024139 steps=  689 RMS= 0.88423E-03 Markov E=    -401.1229888     t=   698349.9
Qu     173574 E=     -377.6520355038 steps=  700 RMS= 0.97568E-03 Markov E=    -401.1229888     t=   698352.2
Qu     173575 E=     3288.7426278920 steps= 1183 RMS= 0.68529E-03 Markov E=    -401.1229888     t=   698356.5
Qu     173576 E=     -390.6654889912 steps=  721 RMS= 0.84420E-03 Markov E=    -401.1229888     t=   698359.0
Qu     173577 E=     -401.1229912940 steps=  432 RMS= 0.90378E-03 Markov E=    -401.1229888     t=   698360.2
Qu     173578 E=     -395.0498405864 steps=  613 RMS= 0.96925E-03 Markov E=    -401.1229913     t=   698362.2
Qu     173579 E=     -401.1229853323 steps=  358 RMS= 0.90159E-03 Markov E=    -401.1229913     t=   698363.1
Qu     173580 E=     -376.5462504724 steps=  796 RMS= 0.96055E-03 Markov E=    -401.1229853     t=   698365.9
Qu     173581 E=     -373.6987994681 steps=  807 RMS= 0.92189E-03 Markov E=    -401.1229853     t=   698368.7
Qu     173582 E=     -389.4261098282 steps=  670 RMS= 0.91129E-03 Markov E=    -401.1229853     t=   698371.0
Qu     173583 E=     -401.1229883795 steps=  317 RMS= 0.88310E-03 Markov E=    -401.1229853     t=   698371.8
Qu     173584 E=     -398.5505048688 steps=  471 RMS= 0.91463E-03 Markov E=    -401.1229884     t=   698373.1
Qu     173585 E=     -387.9538132818 steps=  898 RMS= 0.50462E-03 Markov E=    -401.1229884     t=   698376.3
Qu     173586 E=     -401.1229707723 steps=  395 RMS= 0.86790E-03 Markov E=    -401.1229884     t=   698377.3
Qu     173587 E=     -387.3686713986 steps=  722 RMS= 0.88980E-03 Markov E=    -401.1229708     t=   698379.8
Qu     173588 E=     -389.0785189277 steps=  985 RMS= 0.84143E-03 Markov E=    -401.1229708     t=   698383.3
Qu     173589 E=     -396.5492073867 steps=  559 RMS= 0.98311E-03 Markov E=    -401.1229708     t=   698385.0
Qu     173590 E=     -401.1230018698 steps=  470 RMS= 0.90035E-03 Markov E=    -401.1229708     t=   698386.4
Qu     173591 E=     -393.2679116758 steps=  587 RMS= 0.85623E-03 Markov E=    -401.1230019     t=   698388.3
Qu     173592 E=     -387.8745742032 steps=  697 RMS= 0.87607E-03 Markov E=    -401.1230019     t=   698390.7
Qu     173593 E=     -399.2692611433 steps=  396 RMS= 0.91245E-03 Markov E=    -401.1230019     t=   698391.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173594  did not converge
Qu     173594 E=   428302.5572754427 steps= 7840 RMS= 0.85940E-02 Markov E=    -401.1230019     t=   698428.0
Qu     173595 E=     -401.1229374666 steps=  429 RMS= 0.96694E-03 Markov E=    -401.1230019     t=   698429.2
Qu     173596 E=     -384.6731563522 steps=  740 RMS= 0.73780E-03 Markov E=    -401.1229375     t=   698431.7
Qu     173597 E=     -388.6859818037 steps=  746 RMS= 0.74164E-03 Markov E=    -401.1229375     t=   698434.2
Qu     173598 E=     -384.7265479293 steps=  756 RMS= 0.88222E-03 Markov E=    -401.1229375     t=   698436.7
Qu     173599 E=     -388.8190297124 steps=  662 RMS= 0.98990E-03 Markov E=    -401.1229375     t=   698438.9
Qu     173600 E=     -397.5911678212 steps=  521 RMS= 0.93040E-03 Markov E=    -401.1229375     t=   698440.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     173601 E=     -388.6529794037 steps=  889 RMS= 0.84467E-03 Markov E=    -401.1229375     t=   698443.7
Qu     173602 E=     -394.1822664259 steps=  693 RMS= 0.68363E-03 Markov E=    -401.1229375     t=   698446.0
Qu     173603 E=     -390.4884085807 steps= 1004 RMS= 0.97724E-03 Markov E=    -401.1229375     t=   698449.7
Qu     173604 E=     -395.1423573290 steps=  660 RMS= 0.95332E-03 Markov E=    -401.1229375     t=   698452.0
Qu     173605 E=     -384.0472873820 steps=  824 RMS= 0.75517E-03 Markov E=    -401.1229375     t=   698454.8
Qu     173606 E=     -388.7244121642 steps=  772 RMS= 0.72178E-03 Markov E=    -401.1229375     t=   698457.5
Qu     173607 E=     -399.2692702844 steps=  390 RMS= 0.78474E-03 Markov E=    -401.1229375     t=   698458.5
Qu     173608 E=     -390.2260192547 steps=  720 RMS= 0.99290E-03 Markov E=    -399.2692703     t=   698461.0
Qu     173609 E=     -392.8253976405 steps=  632 RMS= 0.77632E-03 Markov E=    -399.2692703     t=   698463.0
Qu     173610 E=     -392.4709580846 steps=  766 RMS= 0.89842E-03 Markov E=    -399.2692703     t=   698465.7
Qu     173611 E=     -383.9032225356 steps=  748 RMS= 0.87378E-03 Markov E=    -399.2692703     t=   698468.1
Qu     173612 E=     -387.0757846191 steps=  876 RMS= 0.91899E-03 Markov E=    -399.2692703     t=   698471.2
Qu     173613 E=     -389.8739623548 steps= 1056 RMS= 0.92485E-03 Markov E=    -399.2692703     t=   698475.2
Qu     173614 E=     -377.9836618906 steps=  830 RMS= 0.64719E-03 Markov E=    -399.2692703     t=   698478.2
Qu     173615 E=     -386.1697263185 steps=  721 RMS= 0.96323E-03 Markov E=    -399.2692703     t=   698480.5
Qu     173616 E=     -391.5170581976 steps=  835 RMS= 0.60410E-03 Markov E=    -399.2692703     t=   698483.5
Qu     173617 E=     -393.8679610255 steps=  604 RMS= 0.93647E-03 Markov E=    -399.2692703     t=   698485.5
Qu     173618 E=     -369.1073913094 steps=  758 RMS= 0.85156E-03 Markov E=    -399.2692703     t=   698488.1
Qu     173619 E=     -401.1229888398 steps=  787 RMS= 0.93719E-03 Markov E=    -399.2692703     t=   698490.9
Qu     173620 E=     -398.5539071298 steps=  464 RMS= 0.95798E-03 Markov E=    -401.1229888     t=   698492.2
Qu     173621 E=     -393.6470441816 steps=  500 RMS= 0.90222E-03 Markov E=    -398.5539071     t=   698493.8
Qu     173622 E=     -392.5697599769 steps=  473 RMS= 0.91657E-03 Markov E=    -398.5539071     t=   698495.1
Qu     173623 E=     -398.5263577483 steps=  463 RMS= 0.95625E-03 Markov E=    -398.5539071     t=   698496.4
Qu     173624 E=     -388.6995953645 steps=  877 RMS= 0.95420E-03 Markov E=    -398.5263577     t=   698499.5
Qu     173625 E=     -389.0929492075 steps= 1214 RMS= 0.68038E-03 Markov E=    -398.5263577     t=   698504.0
Qu     173626 E=     -390.0108149708 steps=  580 RMS= 0.77302E-03 Markov E=    -398.5263577     t=   698505.8
Qu     173627 E=     -385.0087227964 steps=  598 RMS= 0.76175E-03 Markov E=    -398.5263577     t=   698507.6
Qu     173628 E=     -398.7551180547 steps=  510 RMS= 0.93491E-03 Markov E=    -398.5263577     t=   698509.2
Qu     173629 E=     -398.5265460597 steps=  519 RMS= 0.92681E-03 Markov E=    -398.7551181     t=   698510.8
Qu     173630 E=     -385.4688751493 steps=  749 RMS= 0.96242E-03 Markov E=    -398.5265461     t=   698513.2
Qu     173631 E=     -396.7470826566 steps=  458 RMS= 0.93860E-03 Markov E=    -398.5265461     t=   698514.5
Qu     173632 E=     -395.5626902511 steps=  792 RMS= 0.88787E-03 Markov E=    -396.7470827     t=   698517.2
Qu     173633 E=     -386.6239917556 steps=  898 RMS= 0.90419E-03 Markov E=    -395.5626903     t=   698520.4
Qu     173634 E=     -393.8986428360 steps=  623 RMS= 0.80481E-03 Markov E=    -395.5626903     t=   698522.4
Qu     173635 E=     -398.5538492638 steps=  782 RMS= 0.97187E-03 Markov E=    -395.5626903     t=   698525.1
Qu     173636 E=     -388.9884304770 steps=  879 RMS= 0.96470E-03 Markov E=    -398.5538493     t=   698528.2
Qu     173637 E=     -397.6768216068 steps=  669 RMS= 0.91710E-03 Markov E=    -398.5538493     t=   698530.5
Qu     173638 E=     -393.2534972705 steps=  539 RMS= 0.81939E-03 Markov E=    -397.6768216     t=   698532.2
Qu     173639 E=     -397.6768700335 steps=  438 RMS= 0.93949E-03 Markov E=    -397.6768216     t=   698533.4
Qu     173640 E=     -397.6847561477 steps=  486 RMS= 0.98249E-03 Markov E=    -397.6768700     t=   698534.8
Qu     173641 E=     -378.2596463430 steps=  670 RMS= 0.81751E-03 Markov E=    -397.6847561     t=   698537.0
Qu     173642 E=     -387.2137492491 steps=  583 RMS= 0.94756E-03 Markov E=    -397.6847561     t=   698538.8
Qu     173643 E=     -397.6848895075 steps=  590 RMS= 0.90918E-03 Markov E=    -397.6847561     t=   698540.6
Qu     173644 E=     -397.8483601510 steps=  530 RMS= 0.96812E-03 Markov E=    -397.6848895     t=   698542.2
Qu     173645 E=     -394.3188244785 steps=  608 RMS= 0.73762E-03 Markov E=    -397.8483602     t=   698544.2
Qu     173646 E=     -391.9526745130 steps=  683 RMS= 0.97112E-03 Markov E=    -397.8483602     t=   698546.5
WARNING - Quench  173647  did not converge
Qu     173647 E=  1037703.8704917940 steps=10000 RMS=  3.2329     Markov E=    -397.8483602     t=   698591.4
Qu     173648 E=     -397.9779255796 steps=  476 RMS= 0.98285E-03 Markov E=    -397.8483602     t=   698592.8
Qu     173649 E=     2118.5398414497 steps=  726 RMS= 0.96832E-03 Markov E=    -397.9779256     t=   698595.2
Qu     173650 E=     -393.1729508085 steps=  732 RMS= 0.86315E-03 Markov E=    -397.9779256     t=   698597.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     173651 E=     -363.1589649383 steps=  947 RMS= 0.93296E-03 Markov E=    -397.9779256     t=   698601.2
Qu     173652 E=     -392.3947733498 steps=  632 RMS= 0.97347E-03 Markov E=    -397.9779256     t=   698603.3
Qu     173653 E=     -397.9779139345 steps=  492 RMS= 0.82116E-03 Markov E=    -397.9779256     t=   698604.7
Qu     173654 E=     -397.0848689913 steps=  744 RMS= 0.88327E-03 Markov E=    -397.9779139     t=   698607.3
Qu     173655 E=     -397.8483779462 steps=  534 RMS= 0.95511E-03 Markov E=    -397.9779139     t=   698608.9
Qu     173656 E=     -400.8635635074 steps=  947 RMS= 0.82211E-03 Markov E=    -397.8483779     t=   698612.3
Qu     173657 E=     -387.7530448401 steps= 1054 RMS= 0.78689E-03 Markov E=    -400.8635635     t=   698616.3
Qu     173658 E=     -402.5795396337 steps=  634 RMS= 0.96993E-03 Markov E=    -400.8635635     t=   698618.4
Qu     173659 E=     3002.1876347326 steps=  870 RMS= 0.84437E-03 Markov E=    -402.5795396     t=   698621.4
Qu     173660 E=     -401.9414988311 steps=  767 RMS= 0.88827E-03 Markov E=    -402.5795396     t=   698624.1
WARNING - Quench  173661  did not converge
Qu     173661 E=  1010176.5411791430 steps=10000 RMS= 0.17666     Markov E=    -402.5795396     t=   698668.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173662  did not converge
Qu     173662 E=  1752590.9326252260 steps= 9833 RMS= 0.98382E-01 Markov E=    -402.5795396     t=   698712.4
Qu     173663 E=     -402.5795061081 steps=  685 RMS= 0.67817E-03 Markov E=    -402.5795396     t=   698714.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173664  did not converge
Qu     173664 E=     -381.7629727871 steps=  985 RMS= 0.99801E-02 Markov E=    -402.5795061     t=   698718.4
Qu     173665 E=     -402.5795313540 steps=  656 RMS= 0.69209E-03 Markov E=    -402.5795061     t=   698720.7
Qu     173666 E=     -402.5793678552 steps=  445 RMS= 0.94518E-03 Markov E=    -402.5795314     t=   698722.0
Qu     173667 E=     -401.8265997104 steps=  537 RMS= 0.95728E-03 Markov E=    -402.5793679     t=   698723.6
Qu     173668 E=     -394.8180859195 steps=  829 RMS= 0.83948E-03 Markov E=    -401.8265997     t=   698726.7
Qu     173669 E=     -401.1692412186 steps=  580 RMS= 0.94083E-03 Markov E=    -401.8265997     t=   698728.6
Qu     173670 E=     -401.8116439878 steps=  542 RMS= 0.81923E-03 Markov E=    -401.8265997     t=   698730.3
Qu     173671 E=     -401.8116279588 steps=  454 RMS= 0.99386E-03 Markov E=    -401.8116440     t=   698731.6
Qu     173672 E=     -392.8679413563 steps=  484 RMS= 0.91617E-03 Markov E=    -401.8116280     t=   698733.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173673  did not converge
Qu     173673 E=     -400.9668421301 steps=  986 RMS= 0.11664     Markov E=    -401.8116280     t=   698736.7
Qu     173674 E=     -401.1692417932 steps=  541 RMS= 0.80477E-03 Markov E=    -400.9668421     t=   698738.4
Qu     173675 E=     -401.1692082664 steps=  567 RMS= 0.94519E-03 Markov E=    -401.1692418     t=   698740.3
Qu     173676 E=     -382.3043633441 steps= 1166 RMS= 0.72347E-03 Markov E=    -401.1692083     t=   698744.5
Qu     173677 E=     -389.4762964335 steps=  735 RMS= 0.98148E-03 Markov E=    -401.1692083     t=   698747.1
WARNING - Quench  173678  did not converge
Qu     173678 E=   971039.0972112970 steps=10000 RMS= 0.93329     Markov E=    -401.1692083     t=   698793.0
Qu     173679 E=     -388.6523346928 steps=  903 RMS= 0.73324E-03 Markov E=    -401.1692083     t=   698796.3
Qu     173680 E=     -399.3591185887 steps=  445 RMS= 0.72431E-03 Markov E=    -401.1692083     t=   698797.6
Qu     173681 E=     -382.4583092762 steps= 1166 RMS= 0.72283E-03 Markov E=    -401.1692083     t=   698801.8
Qu     173682 E=     -401.1692402516 steps=  531 RMS= 0.99506E-03 Markov E=    -401.1692083     t=   698803.5
Qu     173683 E=     -382.6485667978 steps=  541 RMS= 0.91920E-03 Markov E=    -401.1692403     t=   698805.1
Qu     173684 E=     -383.6454861175 steps=  673 RMS= 0.79647E-03 Markov E=    -401.1692403     t=   698807.4
Qu     173685 E=     -373.5131721892 steps=  634 RMS= 0.80879E-03 Markov E=    -401.1692403     t=   698809.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173686  did not converge
Qu     173686 E=   564379.8227291545 steps= 8460 RMS= 0.11778E-01 Markov E=    -401.1692403     t=   698847.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173687  did not converge
Qu     173687 E=   977769.6959469992 steps=  153 RMS=  165.11     Markov E=    -401.1692403     t=   698848.7
THR    3 in SEG  1 has undergone CA inversion. IICD=    33
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     173688 E=     -401.1691883114 steps= 1239 RMS= 0.82389E-03 Markov E=    -401.1692403     t=   698853.5
Qu     173689 E=     -389.8708732221 steps=  483 RMS= 0.74708E-03 Markov E=    -401.1691883     t=   698854.9
Qu     173690 E=     -399.3588970475 steps=  735 RMS= 0.93657E-03 Markov E=    -401.1691883     t=   698857.4
Qu     173691 E=     -400.1176550553 steps=  712 RMS= 0.90250E-03 Markov E=    -399.3588970     t=   698859.9
Qu     173692 E=     -400.1205675766 steps=  742 RMS= 0.97845E-03 Markov E=    -400.1176551     t=   698862.4
Qu     173693 E=     -396.8072087531 steps=  808 RMS= 0.96941E-03 Markov E=    -400.1205676     t=   698865.3
Qu     173694 E=     -386.6797862924 steps=  920 RMS= 0.95542E-03 Markov E=    -396.8072088     t=   698868.6
Qu     173695 E=     -396.9017155749 steps=  483 RMS= 0.90564E-03 Markov E=    -396.8072088     t=   698870.1
Qu     173696 E=     -396.9016974998 steps=  629 RMS= 0.87468E-03 Markov E=    -396.9017156     t=   698872.2
Qu     173697 E=     -396.9016999835 steps=  599 RMS= 0.87927E-03 Markov E=    -396.9016975     t=   698874.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173698  did not converge
Qu     173698 E=     -381.7341565508 steps=  988 RMS= 0.24080E-01 Markov E=    -396.9017000     t=   698877.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173699  did not converge
Qu     173699 E=   418360.0867031750 steps= 5781 RMS= 0.57327E-02 Markov E=    -396.9017000     t=   698903.8
Qu     173700 E=     3333.7074970598 steps=  863 RMS= 0.98328E-03 Markov E=    -396.9017000     t=   698906.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     173701 E=     -396.9017203273 steps=  483 RMS= 0.88246E-03 Markov E=    -396.9017000     t=   698908.3
Qu     173702 E=     -401.8115665173 steps=  486 RMS= 0.95497E-03 Markov E=    -396.9017203     t=   698909.8
Qu     173703 E=     -400.1177238994 steps=  585 RMS= 0.83676E-03 Markov E=    -401.8115665     t=   698911.7
Qu     173704 E=     -400.1176386338 steps=  439 RMS= 0.94104E-03 Markov E=    -401.8115665     t=   698912.9
Qu     173705 E=     -401.8116060662 steps=  709 RMS= 0.90562E-03 Markov E=    -400.1176386     t=   698915.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173706  did not converge
Qu     173706 E=     -399.6836642718 steps=  993 RMS= 0.84288E-02 Markov E=    -401.8116061     t=   698919.2
Qu     173707 E=     -380.4180160875 steps=  639 RMS= 0.64477E-03 Markov E=    -401.8116061     t=   698921.3
Qu     173708 E=     2104.4221226166 steps=  748 RMS= 0.76659E-03 Markov E=    -401.8116061     t=   698923.8
Qu     173709 E=     -385.3704559672 steps=  714 RMS= 0.51625E-03 Markov E=    -401.8116061     t=   698926.2
Qu     173710 E=     -401.8115511984 steps=  549 RMS= 0.78631E-03 Markov E=    -401.8116061     t=   698927.9
Qu     173711 E=     -386.5452852932 steps=  939 RMS= 0.88478E-03 Markov E=    -401.8115512     t=   698931.4
WARNING - Quench  173712  did not converge
Qu     173712 E=  1015984.2441889690 steps=10000 RMS=  4.1376     Markov E=    -401.8115512     t=   698976.5
Qu     173713 E=     -400.1177150847 steps=  479 RMS= 0.84820E-03 Markov E=    -401.8115512     t=   698977.9
Qu     173714 E=     -393.2219926070 steps=  515 RMS= 0.72109E-03 Markov E=    -401.8115512     t=   698979.5
Qu     173715 E=     -396.9036329541 steps=  676 RMS= 0.98005E-03 Markov E=    -401.8115512     t=   698981.8
Qu     173716 E=     -394.2192562014 steps= 1045 RMS= 0.65601E-03 Markov E=    -401.8115512     t=   698985.7
Qu     173717 E=     -401.8115868655 steps=  716 RMS= 0.83185E-03 Markov E=    -401.8115512     t=   698988.2
Qu     173718 E=     -386.5454665016 steps=  956 RMS= 0.92364E-03 Markov E=    -401.8115869     t=   698991.8
WARNING - Quench  173719  did not converge
Qu     173719 E=  1014864.7045070520 steps=10000 RMS= 0.37140     Markov E=    -401.8115869     t=   699037.2
Qu     173720 E=     -401.8116612211 steps=  495 RMS= 0.77634E-03 Markov E=    -401.8115869     t=   699038.7
Qu     173721 E=     -401.8236960905 steps=  682 RMS= 0.93085E-03 Markov E=    -401.8116612     t=   699041.0
Qu     173722 E=     -401.1692373721 steps=  826 RMS= 0.90729E-03 Markov E=    -401.8236961     t=   699044.0
Qu     173723 E=     -395.3628323420 steps=  611 RMS= 0.77218E-03 Markov E=    -401.1692374     t=   699046.0
Qu     173724 E=     -393.9952952599 steps=  605 RMS= 0.79750E-03 Markov E=    -401.1692374     t=   699047.9
Qu     173725 E=     -401.1692273253 steps=  395 RMS= 0.98319E-03 Markov E=    -401.1692374     t=   699049.0
WARNING - Quench  173726  did not converge
Qu     173726 E=  1162053.2491351280 steps=10000 RMS=  1.3658     Markov E=    -401.1692273     t=   699094.4
Qu     173727 E=     -401.1692067288 steps=  358 RMS= 0.99137E-03 Markov E=    -401.1692273     t=   699095.4
Qu     173728 E=     -388.1583098579 steps=  753 RMS= 0.90945E-03 Markov E=    -401.1692067     t=   699097.9
Qu     173729 E=     -400.0954209818 steps=  798 RMS= 0.87603E-03 Markov E=    -401.1692067     t=   699100.8
Qu     173730 E=     -391.6637437939 steps=  424 RMS= 0.84460E-03 Markov E=    -401.1692067     t=   699101.9
Qu     173731 E=     -394.0563244275 steps=  753 RMS= 0.77042E-03 Markov E=    -401.1692067     t=   699104.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173732  did not converge
Qu     173732 E=     -392.7239593565 steps=  980 RMS= 0.11387     Markov E=    -401.1692067     t=   699108.4
Qu     173733 E=     -401.1692458199 steps=  575 RMS= 0.64578E-03 Markov E=    -401.1692067     t=   699110.2
Qu     173734 E=     -395.1378224434 steps=  537 RMS= 0.93704E-03 Markov E=    -401.1692458     t=   699111.9
Qu     173735 E=     -389.4763812556 steps=  553 RMS= 0.94872E-03 Markov E=    -401.1692458     t=   699113.7
Qu     173736 E=     -401.1692464505 steps=  463 RMS= 0.92333E-03 Markov E=    -401.1692458     t=   699115.1
Qu     173737 E=     -399.3591359472 steps=  581 RMS= 0.88884E-03 Markov E=    -401.1692465     t=   699116.9
Qu     173738 E=     -391.4277516967 steps=  788 RMS= 0.81047E-03 Markov E=    -401.1692465     t=   699119.8
Qu     173739 E=     -394.4530635733 steps=  476 RMS= 0.91676E-03 Markov E=    -401.1692465     t=   699121.2
Qu     173740 E=     -401.1697779633 steps=  631 RMS= 0.92470E-03 Markov E=    -401.1692465     t=   699123.2
Qu     173741 E=     -401.1692205999 steps=  454 RMS= 0.84534E-03 Markov E=    -401.1697780     t=   699124.5
Qu     173742 E=     -401.8116007820 steps=  567 RMS= 0.96065E-03 Markov E=    -401.1692206     t=   699126.3
Qu     173743 E=     -400.2578773212 steps=  669 RMS= 0.71954E-03 Markov E=    -401.8116008     t=   699128.5
Qu     173744 E=     -398.4261716426 steps=  622 RMS= 0.91397E-03 Markov E=    -401.8116008     t=   699130.6
Qu     173745 E=     -401.8116045575 steps=  617 RMS= 0.84652E-03 Markov E=    -401.8116008     t=   699132.6
Qu     173746 E=     -401.8116618740 steps=  586 RMS= 0.59584E-03 Markov E=    -401.8116046     t=   699134.5
Qu     173747 E=     -399.4764328530 steps=  464 RMS= 0.93852E-03 Markov E=    -401.8116619     t=   699135.8
Qu     173748 E=     -401.8116192595 steps=  705 RMS= 0.89153E-03 Markov E=    -401.8116619     t=   699138.2
Qu     173749 E=     -381.0645496764 steps=  638 RMS= 0.89731E-03 Markov E=    -401.8116193     t=   699140.2
WARNING - Quench  173750  did not converge
Qu     173750 E=  1015981.4555864520 steps=10000 RMS= 0.18649     Markov E=    -401.8116193     t=   699185.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     173751 E=     -401.8112438513 steps=  889 RMS= 0.87323E-03 Markov E=    -401.8116193     t=   699188.4
Qu     173752 E=     -393.4932625498 steps=  739 RMS= 0.76035E-03 Markov E=    -401.8112439     t=   699190.9
Qu     173753 E=     -399.1285987920 steps=  485 RMS= 0.89408E-03 Markov E=    -401.8112439     t=   699192.4
Qu     173754 E=     -395.5623997429 steps=  814 RMS= 0.94040E-03 Markov E=    -401.8112439     t=   699195.2
Qu     173755 E=     -373.0232238226 steps=  668 RMS= 0.85343E-03 Markov E=    -401.8112439     t=   699197.3
Qu     173756 E=     -401.8116467960 steps=  549 RMS= 0.79452E-03 Markov E=    -401.8112439     t=   699199.1
Qu     173757 E=     -399.3704126066 steps=  663 RMS= 0.90209E-03 Markov E=    -401.8116468     t=   699201.2
Qu     173758 E=     -398.3861768252 steps=  440 RMS= 0.83274E-03 Markov E=    -401.8116468     t=   699202.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173759  did not converge
Qu     173759 E=  1057489.4244703790 steps= 8048 RMS= 0.63145E-01 Markov E=    -401.8116468     t=   699238.4
Qu     173760 E=     -400.1176978087 steps=  484 RMS= 0.99410E-03 Markov E=    -401.8116468     t=   699239.9
Qu     173761 E=     -401.8360698284 steps=  685 RMS= 0.93745E-03 Markov E=    -401.8116468     t=   699242.2
Qu     173762 E=     -388.1492192890 steps=  619 RMS= 0.92955E-03 Markov E=    -401.8360698     t=   699244.2
Qu     173763 E=     -400.1176347947 steps=  408 RMS= 0.95476E-03 Markov E=    -401.8360698     t=   699245.3
Qu     173764 E=     -401.8115004033 steps=  635 RMS= 0.97422E-03 Markov E=    -401.8360698     t=   699247.4
Qu     173765 E=     -399.6336149027 steps=  612 RMS= 0.71505E-03 Markov E=    -401.8115004     t=   699249.4
Qu     173766 E=     -401.1728367212 steps=  834 RMS= 0.74349E-03 Markov E=    -401.8115004     t=   699252.4
Qu     173767 E=     -401.1692279443 steps=  371 RMS= 0.97561E-03 Markov E=    -401.1728367     t=   699253.4
Qu     173768 E=     -399.3591331149 steps=  820 RMS= 0.78223E-03 Markov E=    -401.1692279     t=   699256.3
Qu     173769 E=     -401.1692375139 steps=  361 RMS= 0.79038E-03 Markov E=    -401.1692279     t=   699257.3
Qu     173770 E=     -400.9726845094 steps=  457 RMS= 0.94557E-03 Markov E=    -401.1692375     t=   699258.6
Qu     173771 E=     -400.9727476468 steps=  442 RMS= 0.69065E-03 Markov E=    -400.9726845     t=   699259.8
Qu     173772 E=     -400.9727441630 steps=  485 RMS= 0.78557E-03 Markov E=    -400.9727476     t=   699261.3
Qu     173773 E=     -398.2506988301 steps=  521 RMS= 0.90489E-03 Markov E=    -400.9727442     t=   699262.9
WARNING - Quench  173774  did not converge
Qu     173774 E=   969875.2362170257 steps=10000 RMS= 0.15991     Markov E=    -400.9727442     t=   699307.5
Qu     173775 E=     -401.3476995412 steps=  432 RMS= 0.77915E-03 Markov E=    -400.9727442     t=   699308.7
Qu     173776 E=     -386.2572937275 steps=  626 RMS= 0.82117E-03 Markov E=    -401.3476995     t=   699310.7
Qu     173777 E=     -368.7365806714 steps=  703 RMS= 0.95991E-03 Markov E=    -401.3476995     t=   699313.1
Qu     173778 E=     -400.7130957158 steps=  614 RMS= 0.99810E-03 Markov E=    -401.3476995     t=   699315.1
Qu     173779 E=     -398.6447216546 steps=  525 RMS= 0.99834E-03 Markov E=    -400.7130957     t=   699316.7
Qu     173780 E=     -383.0631767786 steps=  675 RMS= 0.92218E-03 Markov E=    -400.7130957     t=   699319.0
Qu     173781 E=     -398.9908714746 steps=  708 RMS= 0.93739E-03 Markov E=    -400.7130957     t=   699321.4
Qu     173782 E=     -396.0182834256 steps=  782 RMS= 0.71431E-03 Markov E=    -400.7130957     t=   699324.0
Qu     173783 E=     -398.9879615006 steps=  634 RMS= 0.93065E-03 Markov E=    -396.0182834     t=   699326.1
Qu     173784 E=     -400.9308790512 steps=  413 RMS= 0.69086E-03 Markov E=    -398.9879615     t=   699327.3
Qu     173785 E=     -377.3831480709 steps=  896 RMS= 0.83229E-03 Markov E=    -400.9308791     t=   699330.4
Qu     173786 E=     -400.9727171718 steps=  780 RMS= 0.80182E-03 Markov E=    -400.9308791     t=   699333.2
Qu     173787 E=     -382.9119704158 steps=  676 RMS= 0.81787E-03 Markov E=    -400.9727172     t=   699335.4
Qu     173788 E=     -383.2507952926 steps=  665 RMS= 0.77128E-03 Markov E=    -400.9727172     t=   699337.6
Qu     173789 E=     -400.9727248967 steps=  494 RMS= 0.92987E-03 Markov E=    -400.9727172     t=   699339.0
Qu     173790 E=     -370.1195339931 steps=  967 RMS= 0.63191E-03 Markov E=    -400.9727249     t=   699342.6
Qu     173791 E=     -368.7089907670 steps=  596 RMS= 0.96792E-03 Markov E=    -400.9727249     t=   699344.5
Qu     173792 E=     -396.4584659729 steps=  458 RMS= 0.90616E-03 Markov E=    -400.9727249     t=   699345.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173793  did not converge
Qu     173793 E=  1802893.1617220930 steps= 6431 RMS= 0.25049E-01 Markov E=    -400.9727249     t=   699375.1
Qu     173794 E=     -397.0435810250 steps=  565 RMS= 0.94104E-03 Markov E=    -400.9727249     t=   699376.9
Qu     173795 E=     -389.8927658707 steps=  550 RMS= 0.75986E-03 Markov E=    -397.0435810     t=   699378.7
Qu     173796 E=     -397.0436123946 steps=  353 RMS= 0.99174E-03 Markov E=    -397.0435810     t=   699379.6
Qu     173797 E=     -400.7130993419 steps=  768 RMS= 0.82377E-03 Markov E=    -397.0436124     t=   699382.3
Qu     173798 E=     -375.6581749569 steps=  877 RMS= 0.81417E-03 Markov E=    -400.7130993     t=   699385.2
Qu     173799 E=     -369.7895778565 steps=  713 RMS= 0.91076E-03 Markov E=    -400.7130993     t=   699387.6
Qu     173800 E=     -400.7130849086 steps=  434 RMS= 0.94549E-03 Markov E=    -400.7130993     t=   699388.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     173801 E=     -400.9308293859 steps=  499 RMS= 0.99502E-03 Markov E=    -400.7130849     t=   699390.4
Qu     173802 E=     -390.0606483032 steps=  731 RMS= 0.58228E-03 Markov E=    -400.9308294     t=   699392.9
Qu     173803 E=     -400.9308513174 steps=  500 RMS= 0.96651E-03 Markov E=    -400.9308294     t=   699394.4
Qu     173804 E=     -400.9727497413 steps=  498 RMS= 0.98538E-03 Markov E=    -400.9308513     t=   699395.9
Qu     173805 E=     -400.9726874001 steps=  366 RMS= 0.91267E-03 Markov E=    -400.9727497     t=   699396.9
Qu     173806 E=     -400.9726929108 steps=  581 RMS= 0.88146E-03 Markov E=    -400.9726874     t=   699398.8
WARNING - Quench  173807  did not converge
Qu     173807 E=  1068601.9546874250 steps=10000 RMS=  2.4615     Markov E=    -400.9726929     t=   699442.1
Qu     173808 E=     -401.0060007946 steps=  858 RMS= 0.83108E-03 Markov E=    -400.9726929     t=   699445.2
Qu     173809 E=     -393.2464037297 steps=  783 RMS= 0.72123E-03 Markov E=    -401.0060008     t=   699447.9
Qu     173810 E=     -400.5123352207 steps=  489 RMS= 0.90774E-03 Markov E=    -401.0060008     t=   699449.3
WARNING - Quench  173811  did not converge
Qu     173811 E=   603030.0990434685 steps=10000 RMS= 0.45565     Markov E=    -400.5123352     t=   699494.9
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     173812 E=     -371.5095830808 steps=  534 RMS= 0.79710E-03 Markov E=    -400.5123352     t=   699496.5
Qu     173813 E=     2991.6583788490 steps= 1060 RMS= 0.77348E-03 Markov E=    -400.5123352     t=   699500.4
Qu     173814 E=     -384.6923220543 steps=  586 RMS= 0.95409E-03 Markov E=    -400.5123352     t=   699502.3
Qu     173815 E=     -400.5123296357 steps=  476 RMS= 0.95068E-03 Markov E=    -400.5123352     t=   699503.7
Qu     173816 E=     -395.4965482842 steps=  752 RMS= 0.96171E-03 Markov E=    -400.5123296     t=   699506.4
Qu     173817 E=     -390.8157415348 steps=  818 RMS= 0.87565E-03 Markov E=    -400.5123296     t=   699509.2
Qu     173818 E=     -400.7130223237 steps=  686 RMS= 0.92021E-03 Markov E=    -400.5123296     t=   699511.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173819  did not converge
Qu     173819 E=     -400.9195572478 steps=  989 RMS= 0.83697E-02 Markov E=    -400.7130223     t=   699515.3
Qu     173820 E=     -400.0140749961 steps=  929 RMS= 0.93839E-03 Markov E=    -400.9195572     t=   699518.7
Qu     173821 E=     -400.0045554860 steps=  492 RMS= 0.88773E-03 Markov E=    -400.0140750     t=   699520.1
Qu     173822 E=     -393.3501996950 steps=  447 RMS= 0.94821E-03 Markov E=    -400.0045555     t=   699521.4
Qu     173823 E=     -394.4568682068 steps=  857 RMS= 0.98158E-03 Markov E=    -400.0045555     t=   699524.5
Qu     173824 E=     -400.0081028977 steps=  593 RMS= 0.94546E-03 Markov E=    -400.0045555     t=   699526.4
Qu     173825 E=     -382.7045842921 steps=  715 RMS= 0.72586E-03 Markov E=    -400.0081029     t=   699528.7
Qu     173826 E=     -400.9308036033 steps=  463 RMS= 0.94538E-03 Markov E=    -400.0081029     t=   699530.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173827  did not converge
Qu     173827 E=     -400.0503813387 steps=  991 RMS= 0.14744E-01 Markov E=    -400.9308036     t=   699533.8
Qu     173828 E=     3288.3792047412 steps= 1115 RMS= 0.91594E-03 Markov E=    -400.0503813     t=   699537.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173829  did not converge
Qu     173829 E=     -366.5816891570 steps=  989 RMS= 0.25336     Markov E=    -400.0503813     t=   699541.6
Qu     173830 E=     -383.4560076512 steps=  591 RMS= 0.99400E-03 Markov E=    -400.0503813     t=   699543.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173831  did not converge
Qu     173831 E=     -377.0930256481 steps=  996 RMS= 0.55673E-01 Markov E=    -400.0503813     t=   699547.3
Qu     173832 E=     -398.9880130684 steps=  732 RMS= 0.95600E-03 Markov E=    -400.0503813     t=   699549.9
Qu     173833 E=     -397.6679170018 steps=  528 RMS= 0.94324E-03 Markov E=    -398.9880131     t=   699551.5
Qu     173834 E=     -398.9352239259 steps=  648 RMS= 0.92607E-03 Markov E=    -397.6679170     t=   699553.7
WARNING - Quench  173835  did not converge
Qu     173835 E=   933256.9148218406 steps=10000 RMS=  5.2334     Markov E=    -398.9352239     t=   699599.2
Qu     173836 E=     -383.6551297510 steps=  846 RMS= 0.62633E-03 Markov E=    -398.9352239     t=   699602.1
Qu     173837 E=     -388.7483158773 steps=  524 RMS= 0.97110E-03 Markov E=    -398.9352239     t=   699603.7
Qu     173838 E=     -398.0637313918 steps=  590 RMS= 0.85926E-03 Markov E=    -398.9352239     t=   699605.6
Qu     173839 E=     -388.6945821976 steps=  568 RMS= 0.79785E-03 Markov E=    -398.0637314     t=   699607.3
Qu     173840 E=     -387.9746077409 steps=  633 RMS= 0.92253E-03 Markov E=    -398.0637314     t=   699609.4
Qu     173841 E=     -396.0208574859 steps=  584 RMS= 0.83542E-03 Markov E=    -398.0637314     t=   699611.2
Qu     173842 E=     -388.3038277798 steps=  588 RMS= 0.88467E-03 Markov E=    -398.0637314     t=   699613.1
Qu     173843 E=     -392.4222936475 steps=  849 RMS= 0.79052E-03 Markov E=    -398.0637314     t=   699616.1
Qu     173844 E=     -390.4481419631 steps=  561 RMS= 0.83209E-03 Markov E=    -398.0637314     t=   699617.9
Qu     173845 E=     -396.7123657604 steps=  864 RMS= 0.81681E-03 Markov E=    -398.0637314     t=   699621.0
Qu     173846 E=     -395.4189993242 steps=  949 RMS= 0.89174E-03 Markov E=    -396.7123658     t=   699624.4
Qu     173847 E=     -397.9851283218 steps=  448 RMS= 0.67428E-03 Markov E=    -395.4189993     t=   699625.7
Qu     173848 E=     -397.9850606722 steps=  709 RMS= 0.71842E-03 Markov E=    -397.9851283     t=   699628.2
Qu     173849 E=     -397.9851209409 steps=  545 RMS= 0.94455E-03 Markov E=    -397.9850607     t=   699629.9
Qu     173850 E=     -397.9007104966 steps=  592 RMS= 0.95566E-03 Markov E=    -397.9851209     t=   699631.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     173851 E=     -397.9850765951 steps=  642 RMS= 0.93296E-03 Markov E=    -397.9851209     t=   699634.0
Qu     173852 E=     -397.9851050233 steps=  489 RMS= 0.85409E-03 Markov E=    -397.9850766     t=   699635.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173853  did not converge
Qu     173853 E=     -386.1276289563 steps=  996 RMS= 0.30016E-01 Markov E=    -397.9851050     t=   699639.3
Qu     173854 E=     -397.9851073872 steps=  519 RMS= 0.91887E-03 Markov E=    -397.9851050     t=   699640.9
Qu     173855 E=     -390.9020916495 steps=  711 RMS= 0.96719E-03 Markov E=    -397.9851074     t=   699643.3
Qu     173856 E=     -385.2052770761 steps=  638 RMS= 0.94395E-03 Markov E=    -397.9851074     t=   699645.3
Qu     173857 E=     -385.2041150717 steps=  733 RMS= 0.85037E-03 Markov E=    -397.9851074     t=   699647.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173858  did not converge
Qu     173858 E=   389041.5936981826 steps= 9181 RMS= 0.50234E-02 Markov E=    -397.9851074     t=   699690.4
Qu     173859 E=     -397.9850968763 steps=  458 RMS= 0.89414E-03 Markov E=    -397.9851074     t=   699691.7
Qu     173860 E=     -397.9849981264 steps=  622 RMS= 0.95122E-03 Markov E=    -397.9850969     t=   699693.7
Qu     173861 E=     -397.9850416761 steps=  636 RMS= 0.90508E-03 Markov E=    -397.9849981     t=   699695.8
Qu     173862 E=     -388.5938181079 steps=  799 RMS= 0.82605E-03 Markov E=    -397.9850417     t=   699698.6
WARNING - Quench  173863  did not converge
Qu     173863 E=  1018579.8232475230 steps=10000 RMS=  4.7497     Markov E=    -397.9850417     t=   699741.7
WARNING - Quench  173864  did not converge
Qu     173864 E=  2878740.2158271150 steps=10000 RMS=  2.3382     Markov E=    -397.9850417     t=   699787.0
Qu     173865 E=     -396.1931919506 steps=  485 RMS= 0.93524E-03 Markov E=    -397.9850417     t=   699788.5
Qu     173866 E=     -397.9851201350 steps=  616 RMS= 0.98514E-03 Markov E=    -397.9850417     t=   699790.4
Qu     173867 E=     -363.0013930705 steps=  698 RMS= 0.98624E-03 Markov E=    -397.9851201     t=   699792.7
Qu     173868 E=     -391.5819339795 steps=  614 RMS= 0.75986E-03 Markov E=    -397.9851201     t=   699794.7
Qu     173869 E=     -397.9851055355 steps=  680 RMS= 0.62757E-03 Markov E=    -397.9851201     t=   699797.0
Qu     173870 E=     -391.9403497864 steps=  655 RMS= 0.88783E-03 Markov E=    -397.9851055     t=   699799.1
Qu     173871 E=     -395.2150425091 steps=  769 RMS= 0.87286E-03 Markov E=    -397.9851055     t=   699801.8
Qu     173872 E=     -387.2269240786 steps=  773 RMS= 0.77881E-03 Markov E=    -395.2150425     t=   699804.3
Qu     173873 E=     -395.6332970342 steps=  801 RMS= 0.93630E-03 Markov E=    -395.2150425     t=   699807.2
Qu     173874 E=     -395.9600952401 steps=  458 RMS= 0.93098E-03 Markov E=    -395.6332970     t=   699808.5
Qu     173875 E=     -388.3530989978 steps=  974 RMS= 0.73304E-03 Markov E=    -395.9600952     t=   699812.0
Qu     173876 E=     -388.2245480186 steps=  719 RMS= 0.86510E-03 Markov E=    -395.9600952     t=   699814.4
Qu     173877 E=     -395.9600943485 steps=  536 RMS= 0.83947E-03 Markov E=    -395.9600952     t=   699816.1
Qu     173878 E=     -384.8021215374 steps=  673 RMS= 0.97541E-03 Markov E=    -395.9600943     t=   699818.2
Qu     173879 E=     -395.9786574272 steps=  664 RMS= 0.72008E-03 Markov E=    -395.9600943     t=   699820.4
Qu     173880 E=     -395.9600762242 steps=  609 RMS= 0.95783E-03 Markov E=    -395.9786574     t=   699822.3
Qu     173881 E=     -395.9616303190 steps=  682 RMS= 0.82278E-03 Markov E=    -395.9600762     t=   699824.6
Qu     173882 E=     -363.2887743045 steps=  846 RMS= 0.71030E-03 Markov E=    -395.9616303     t=   699828.1
Qu     173883 E=     -383.5872808217 steps=  799 RMS= 0.91463E-03 Markov E=    -395.9616303     t=   699830.7
Qu     173884 E=     -398.5725374887 steps=  832 RMS= 0.72776E-03 Markov E=    -395.9616303     t=   699833.7
Qu     173885 E=     -398.5578136420 steps=  722 RMS= 0.99217E-03 Markov E=    -398.5725375     t=   699836.1
Qu     173886 E=     -389.2022501011 steps=  700 RMS= 0.91450E-03 Markov E=    -398.5578136     t=   699838.5
Qu     173887 E=     -388.5627904499 steps=  731 RMS= 0.88515E-03 Markov E=    -398.5578136     t=   699841.0
Qu     173888 E=     -388.3276841989 steps=  622 RMS= 0.84324E-03 Markov E=    -398.5578136     t=   699843.0
Qu     173889 E=     -381.1039950361 steps= 1108 RMS= 0.94228E-03 Markov E=    -398.5578136     t=   699847.1
Qu     173890 E=     -370.1552979253 steps=  749 RMS= 0.77730E-03 Markov E=    -398.5578136     t=   699849.7
Qu     173891 E=     -387.8622460522 steps=  715 RMS= 0.84652E-03 Markov E=    -398.5578136     t=   699852.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173892  did not converge
Qu     173892 E=     -394.4841951667 steps=  996 RMS= 0.11199E-01 Markov E=    -398.5578136     t=   699856.0
Qu     173893 E=     -398.5548901780 steps=  364 RMS= 0.91715E-03 Markov E=    -398.5578136     t=   699856.9
Qu     173894 E=     -399.7396905240 steps=  650 RMS= 0.96281E-03 Markov E=    -398.5548902     t=   699859.1
Qu     173895 E=     -399.1151292337 steps=  521 RMS= 0.91452E-03 Markov E=    -399.7396905     t=   699860.7
Qu     173896 E=     -393.4397905978 steps=  714 RMS= 0.97634E-03 Markov E=    -399.1151292     t=   699863.2
Qu     173897 E=     -398.5554730385 steps=  669 RMS= 0.69326E-03 Markov E=    -399.1151292     t=   699865.4
Qu     173898 E=     -395.0811433161 steps=  633 RMS= 0.88715E-03 Markov E=    -398.5554730     t=   699867.5
Qu     173899 E=     -389.4707890174 steps=  500 RMS= 0.69753E-03 Markov E=    -398.5554730     t=   699869.1
Qu     173900 E=     -399.0630913289 steps=  408 RMS= 0.66984E-03 Markov E=    -398.5554730     t=   699870.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     173901 E=     -399.0630918730 steps=  472 RMS= 0.78849E-03 Markov E=    -399.0630913     t=   699871.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173902  did not converge
Qu     173902 E=   418358.6362454801 steps= 7439 RMS= 0.92617E-02 Markov E=    -399.0630919     t=   699905.6
Qu     173903 E=     -398.3865645257 steps=  447 RMS= 0.80993E-03 Markov E=    -399.0630919     t=   699906.9
Qu     173904 E=     -399.0630678710 steps=  508 RMS= 0.88248E-03 Markov E=    -398.3865645     t=   699908.4
Qu     173905 E=     -394.6245547443 steps=  461 RMS= 0.86285E-03 Markov E=    -399.0630679     t=   699909.7
Qu     173906 E=     -399.7400618030 steps=  696 RMS= 0.99588E-03 Markov E=    -399.0630679     t=   699912.1
Qu     173907 E=     -399.7398300021 steps=  480 RMS= 0.96915E-03 Markov E=    -399.7400618     t=   699913.5
Qu     173908 E=     -371.7093716273 steps=  549 RMS= 0.92409E-03 Markov E=    -399.7398300     t=   699915.2
Qu     173909 E=     -399.7398357191 steps=  584 RMS= 0.82334E-03 Markov E=    -399.7398300     t=   699917.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173910  did not converge
Qu     173910 E=   403065.0110065881 steps= 9220 RMS= 0.12199E-01 Markov E=    -399.7398357     t=   699958.6
Qu     173911 E=     -399.7398073977 steps=  510 RMS= 0.97443E-03 Markov E=    -399.7398357     t=   699960.1
Qu     173912 E=     -383.7782393786 steps=  825 RMS= 0.96036E-03 Markov E=    -399.7398074     t=   699962.9
Qu     173913 E=     -399.7398262804 steps=  466 RMS= 0.81038E-03 Markov E=    -399.7398074     t=   699964.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173914  did not converge
Qu     173914 E=  1753933.7511898460 steps=  269 RMS=  216.90     Markov E=    -399.7398263     t=   699965.5
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     173915 E=     -381.2846859092 steps=  718 RMS= 0.96724E-03 Markov E=    -399.7398263     t=   699967.9
Qu     173916 E=     -362.1864254602 steps=  769 RMS= 0.96315E-03 Markov E=    -399.7398263     t=   699970.4
Qu     173917 E=     -379.9557971056 steps=  824 RMS= 0.94781E-03 Markov E=    -399.7398263     t=   699973.4
Qu     173918 E=     2995.6657321987 steps=  813 RMS= 0.89014E-03 Markov E=    -399.7398263     t=   699976.2
Qu     173919 E=     -399.7396114127 steps=  389 RMS= 0.94817E-03 Markov E=    -399.7398263     t=   699977.2
Qu     173920 E=     -399.7398175911 steps=  611 RMS= 0.79392E-03 Markov E=    -399.7396114     t=   699979.2
Qu     173921 E=     -399.7398220453 steps=  540 RMS= 0.94761E-03 Markov E=    -399.7398176     t=   699980.9
Qu     173922 E=     -389.4219256707 steps=  484 RMS= 0.99630E-03 Markov E=    -399.7398220     t=   699982.3
Qu     173923 E=     -399.1152646150 steps=  638 RMS= 0.85385E-03 Markov E=    -399.7398220     t=   699984.4
Qu     173924 E=     -397.5185736192 steps=  724 RMS= 0.76711E-03 Markov E=    -399.7398220     t=   699986.8
WARNING - Quench  173925  did not converge
Qu     173925 E=   602596.0655979435 steps=10000 RMS= 0.22045     Markov E=    -397.5185736     t=   700030.8
Qu     173926 E=     -377.3854389327 steps=  635 RMS= 0.87074E-03 Markov E=    -397.5185736     t=   700032.8
Qu     173927 E=     -385.7509011832 steps=  785 RMS= 0.73358E-03 Markov E=    -397.5185736     t=   700035.5
Qu     173928 E=     -398.0628675460 steps=  654 RMS= 0.89358E-03 Markov E=    -397.5185736     t=   700037.7
Qu     173929 E=     -398.0625076887 steps=  488 RMS= 0.78447E-03 Markov E=    -398.0628675     t=   700039.1
Qu     173930 E=     -398.0624590373 steps=  854 RMS= 0.93152E-03 Markov E=    -398.0625077     t=   700042.3
Qu     173931 E=     -384.4249126657 steps=  917 RMS= 0.67829E-03 Markov E=    -398.0624590     t=   700045.6
Qu     173932 E=     -398.0624826286 steps=  757 RMS= 0.99455E-03 Markov E=    -398.0624590     t=   700048.3
Qu     173933 E=     -389.7367371337 steps=  887 RMS= 0.83413E-03 Markov E=    -398.0624826     t=   700051.4
Qu     173934 E=     -393.3432931849 steps=  816 RMS= 0.99010E-03 Markov E=    -398.0624826     t=   700054.3
Qu     173935 E=     -371.3212430254 steps=  613 RMS= 0.72871E-03 Markov E=    -398.0624826     t=   700056.3
Qu     173936 E=     -384.7736227830 steps=  630 RMS= 0.79042E-03 Markov E=    -398.0624826     t=   700058.2
WARNING - Quench  173937  did not converge
Qu     173937 E=  1802896.1585675800 steps=10000 RMS=  1.6851     Markov E=    -398.0624826     t=   700103.8
Qu     173938 E=     -398.0625263296 steps=  506 RMS= 0.90203E-03 Markov E=    -398.0624826     t=   700105.4
Qu     173939 E=     -381.5293408047 steps=  479 RMS= 0.79152E-03 Markov E=    -398.0625263     t=   700106.8
Qu     173940 E=     -398.0625007435 steps=  630 RMS= 0.79409E-03 Markov E=    -398.0625263     t=   700108.8
Qu     173941 E=     -393.8556048658 steps=  852 RMS= 0.60776E-03 Markov E=    -398.0625007     t=   700111.9
Qu     173942 E=     -397.4377197835 steps=  450 RMS= 0.93624E-03 Markov E=    -398.0625007     t=   700113.2
Qu     173943 E=     -376.8412779160 steps=  870 RMS= 0.89763E-03 Markov E=    -397.4377198     t=   700116.0
Qu     173944 E=     -384.1472257452 steps=  920 RMS= 0.76098E-03 Markov E=    -397.4377198     t=   700119.3
Qu     173945 E=     -386.9275014576 steps=  775 RMS= 0.55122E-03 Markov E=    -397.4377198     t=   700121.9
Qu     173946 E=     -385.0182243053 steps=  838 RMS= 0.87435E-03 Markov E=    -397.4377198     t=   700124.7
Qu     173947 E=     -388.5080031555 steps=  454 RMS= 0.97775E-03 Markov E=    -397.4377198     t=   700126.0
Qu     173948 E=     -395.9607887006 steps=  497 RMS= 0.86781E-03 Markov E=    -397.4377198     t=   700127.5
Qu     173949 E=     -388.4806053313 steps=  696 RMS= 0.95835E-03 Markov E=    -397.4377198     t=   700129.7
Qu     173950 E=     -384.0957116722 steps=  741 RMS= 0.84126E-03 Markov E=    -397.4377198     t=   700132.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     173951 E=     -395.9607324366 steps=  648 RMS= 0.98660E-03 Markov E=    -397.4377198     t=   700134.3
Qu     173952 E=     -397.5171278790 steps=  763 RMS= 0.91954E-03 Markov E=    -395.9607324     t=   700137.0
Qu     173953 E=     -398.0624697664 steps=  469 RMS= 0.94145E-03 Markov E=    -397.5171279     t=   700138.4
Qu     173954 E=     -386.0172733853 steps=  750 RMS= 0.58279E-03 Markov E=    -398.0624698     t=   700141.0
Qu     173955 E=     -392.0696873307 steps=  737 RMS= 0.99167E-03 Markov E=    -398.0624698     t=   700143.5
Qu     173956 E=     -376.0588276048 steps=  727 RMS= 0.98989E-03 Markov E=    -398.0624698     t=   700145.9
Qu     173957 E=     -395.9722675250 steps=  776 RMS= 0.83758E-03 Markov E=    -398.0624698     t=   700148.6
Qu     173958 E=     -385.1418271195 steps=  650 RMS= 0.53537E-03 Markov E=    -398.0624698     t=   700150.7
Qu     173959 E=     -380.0495275714 steps= 1071 RMS= 0.69100E-03 Markov E=    -398.0624698     t=   700154.5
Qu     173960 E=     2980.9819203999 steps=  829 RMS= 0.98142E-03 Markov E=    -398.0624698     t=   700157.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  173961  did not converge
Qu     173961 E=     -361.0186880579 steps=  992 RMS= 0.37876E-01 Markov E=    -398.0624698     t=   700161.2
Qu     173962 E=     -397.7958961129 steps=  814 RMS= 0.85124E-03 Markov E=    -398.0624698     t=   700164.0
Qu     173963 E=     -398.0625515220 steps=  526 RMS= 0.58754E-03 Markov E=    -397.7958961     t=   700165.6
Qu     173964 E=     -384.6331683269 steps=  581 RMS= 0.94074E-03 Markov E=    -398.0625515     t=   700167.4
Qu     173965 E=     -387.3895680640 steps=  857 RMS= 0.94141E-03 Markov E=    -398.0625515     t=   700170.3
Qu     173966 E=     -396.1934913832 steps=  624 RMS= 0.96010E-03 Markov E=    -398.0625515     t=   700172.3
Qu     173967 E=     -397.5175285089 steps=  447 RMS= 0.89929E-03 Markov E=    -398.0625515     t=   700173.6
Qu     173968 E=     -392.7713405763 steps=  572 RMS= 0.96238E-03 Markov E=    -397.5175285     t=   700175.5
Qu     173969 E=     -396.3701869027 steps=  567 RMS= 0.95606E-03 Markov E=    -397.5175285     t=   700177.2
Qu     173970 E=     -397.5176391234 steps= 1108 RMS= 0.68605E-03 Markov E=    -396.3701869     t=   700181.5
Qu     173971 E=     -381.2042446180 steps= 1056 RMS= 0.97265E-03 Markov E=    -397.5176391     t=   700185.5
Qu     173972 E=     -385.0848483287 steps=  877 RMS= 0.91149E-03 Markov E=    -397.5176391     t=   700188.5
WARNING - Quench  173973  did not converge
Qu     173973 E=  1802922.3281336110 steps=10000 RMS=  4.9834     Markov E=    -397.5176391     t=   700233.6
Qu     173974 E=     -398.0625288818 steps=  487 RMS= 0.86352E-03 Markov E=    -397.5176391     t=   700235.0
Qu     173975 E=     -393.4543486122 steps=  848 RMS= 0.75437E-03 Markov E=    -398.0625289     t=   700237.9
Qu     173976 E=     -390.2459510974 steps=  649 RMS= 0.80998E-03 Markov E=    -398.0625289     t=   700240.0
Qu     173977 E=     -394.0570338966 steps=  659 RMS= 0.82535E-03 Markov E=    -398.0625289     t=   700242.2
Qu     173978 E=     -395.9982729614 steps=  741 RMS= 0.83201E-03 Markov E=    -398.0625289     t=   700244.8
Qu     173979 E=     -389.6190602240 steps=  984 RMS= 0.61024E-03 Markov E=    -398.0625289     t=   700248.3
Qu     173980 E=     -391.6720849339 steps=  569 RMS= 0.91413E-03 Markov E=    -398.0625289     t=   700250.1
Qu     173981 E=     -380.7087946231 steps= 1184 RMS= 0.84255E-03 Markov E=    -398.0625289     t=   700254.6
Qu     173982 E=     -377.1709033425 steps=  508 RMS= 0.92547E-03 Markov E=    -398.0625289     t=   700256.1
Qu     173983 E=     -374.0459645617 steps=  854 RMS= 0.84825E-03 Markov E=    -398.0625289     t=   700259.1
Qu     173984 E=     -389.7365986808 steps=  529 RMS= 0.88225E-03 Markov E=    -398.0625289     t=   700260.7
Qu     173985 E=     -398.8601915331 steps=  625 RMS= 0.96687E-03 Markov E=    -398.0625289     t=   700262.7
Qu     173986 E=     -398.8339166425 steps=  719 RMS= 0.80098E-03 Markov E=    -398.8601915     t=   700265.2
Qu     173987 E=     -398.5853140604 steps=  595 RMS= 0.91890E-03 Markov E=    -398.8339166     t=   700267.1
Qu     173988 E=     -398.8337523078 steps=  809 RMS= 0.67549E-03 Markov E=    -398.5853141     t=   700270.0
Qu     173989 E=     -378.2120679407 steps=  561 RMS= 0.90034E-03 Markov E=    -398.8337523     t=   700271.7
Qu     173990 E=     -377.8895141623 steps= 1028 RMS= 0.73805E-03 Markov E=    -398.8337523     t=   700275.4
Qu     173991 E=     -398.8919245742 steps=  897 RMS= 0.82888E-03 Markov E=    -398.8337523     t=   700278.6
Qu     173992 E=     -398.3310434076 steps=  625 RMS= 0.79494E-03 Markov E=    -398.8919246     t=   700280.7
Qu     173993 E=     -393.0726872660 steps=  719 RMS= 0.88345E-03 Markov E=    -398.3310434     t=   700283.2
WARNING - Quench  173994  did not converge
Qu     173994 E=   602652.8791269531 steps=10000 RMS=  1.3476     Markov E=    -398.3310434     t=   700329.2
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     173995 E=     -396.2575268882 steps=  797 RMS= 0.55721E-03 Markov E=    -398.3310434     t=   700332.0
Qu     173996 E=     -396.5799921032 steps=  651 RMS= 0.88973E-03 Markov E=    -396.2575269     t=   700334.2
Qu     173997 E=     -388.2808850085 steps=  943 RMS= 0.90006E-03 Markov E=    -396.5799921     t=   700337.4
Qu     173998 E=     -389.9857535302 steps=  936 RMS= 0.99933E-03 Markov E=    -396.5799921     t=   700340.8
Qu     173999 E=     -385.2956869982 steps=  794 RMS= 0.97619E-03 Markov E=    -396.5799921     t=   700343.5
Qu     174000 E=     -387.5286351346 steps=  553 RMS= 0.81636E-03 Markov E=    -396.5799921     t=   700345.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     174001 E=     -386.6137796408 steps=  981 RMS= 0.73958E-03 Markov E=    -396.5799921     t=   700348.7
Qu     174002 E=     -392.8591182413 steps=  761 RMS= 0.77672E-03 Markov E=    -396.5799921     t=   700351.4
Qu     174003 E=     -391.1305148168 steps=  839 RMS= 0.68907E-03 Markov E=    -396.5799921     t=   700354.4
Qu     174004 E=     -389.8167282413 steps=  618 RMS= 0.78137E-03 Markov E=    -396.5799921     t=   700356.4
Qu     174005 E=     -383.0039503860 steps=  757 RMS= 0.79859E-03 Markov E=    -396.5799921     t=   700359.0
Qu     174006 E=     -389.9428122538 steps=  715 RMS= 0.80893E-03 Markov E=    -396.5799921     t=   700361.5
Qu     174007 E=     -389.4153790127 steps=  772 RMS= 0.86558E-03 Markov E=    -396.5799921     t=   700364.2
WARNING - Quench  174008  did not converge
Qu     174008 E=   602667.7087405575 steps=10000 RMS=  6.1578     Markov E=    -396.5799921     t=   700410.3
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     174009 E=     -390.8016176313 steps=  684 RMS= 0.88484E-03 Markov E=    -396.5799921     t=   700412.6
Qu     174010 E=     -383.0465356206 steps=  884 RMS= 0.86668E-03 Markov E=    -396.5799921     t=   700415.9
Qu     174011 E=     -385.8948839500 steps=  790 RMS= 0.96577E-03 Markov E=    -396.5799921     t=   700418.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174012  did not converge
Qu     174012 E=     -386.5884271229 steps=  994 RMS= 0.36369E-01 Markov E=    -396.5799921     t=   700422.4
Qu     174013 E=     -394.1724839857 steps=  780 RMS= 0.66950E-03 Markov E=    -396.5799921     t=   700425.2
Qu     174014 E=     -394.8308516108 steps= 1186 RMS= 0.99079E-03 Markov E=    -396.5799921     t=   700429.8
Qu     174015 E=     -374.5724728613 steps=  902 RMS= 0.87117E-03 Markov E=    -394.8308516     t=   700433.1
Qu     174016 E=     -386.3301574555 steps=  789 RMS= 0.84368E-03 Markov E=    -394.8308516     t=   700435.8
Qu     174017 E=     -386.5087799181 steps=  734 RMS= 0.73732E-03 Markov E=    -394.8308516     t=   700438.1
Qu     174018 E=     2090.5353965073 steps=  732 RMS= 0.75435E-03 Markov E=    -394.8308516     t=   700440.5
Qu     174019 E=     3279.9391914534 steps=  736 RMS= 0.93744E-03 Markov E=    -394.8308516     t=   700442.9
Qu     174020 E=     -394.3129382119 steps=  598 RMS= 0.95332E-03 Markov E=    -394.8308516     t=   700444.8
Qu     174021 E=     -386.3352890659 steps=  932 RMS= 0.67307E-03 Markov E=    -394.3129382     t=   700448.2
Qu     174022 E=     -378.1485559153 steps=  876 RMS= 0.57792E-03 Markov E=    -394.3129382     t=   700451.2
Qu     174023 E=     -393.9501334718 steps=  553 RMS= 0.73886E-03 Markov E=    -394.3129382     t=   700452.9
Qu     174024 E=     -385.5677127248 steps=  798 RMS= 0.82371E-03 Markov E=    -394.3129382     t=   700455.7
Qu     174025 E=     -389.3150048652 steps=  499 RMS= 0.94436E-03 Markov E=    -394.3129382     t=   700457.2
Qu     174026 E=     3289.3640280980 steps=  802 RMS= 0.82991E-03 Markov E=    -394.3129382     t=   700459.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174027  did not converge
Qu     174027 E=     2986.0528943819 steps=  997 RMS= 0.28708E-01 Markov E=    -394.3129382     t=   700463.5
Qu     174028 E=     -385.3871094139 steps=  689 RMS= 0.92178E-03 Markov E=    -394.3129382     t=   700465.8
Qu     174029 E=     -395.4135902852 steps=  531 RMS= 0.98199E-03 Markov E=    -394.3129382     t=   700467.5
Qu     174030 E=     -379.2923107804 steps=  907 RMS= 0.91178E-03 Markov E=    -395.4135903     t=   700470.7
Qu     174031 E=     -387.3705361183 steps=  604 RMS= 0.99832E-03 Markov E=    -395.4135903     t=   700472.7
Qu     174032 E=     -395.6084347971 steps=  417 RMS= 0.99371E-03 Markov E=    -395.4135903     t=   700473.9
Qu     174033 E=     -393.7745522826 steps=  514 RMS= 0.95558E-03 Markov E=    -395.6084348     t=   700475.4
Qu     174034 E=     -373.7182930199 steps=  662 RMS= 0.89745E-03 Markov E=    -395.6084348     t=   700477.6
Qu     174035 E=     -387.3705349666 steps=  681 RMS= 0.73823E-03 Markov E=    -395.6084348     t=   700479.9
Qu     174036 E=     -375.7888734739 steps=  658 RMS= 0.93266E-03 Markov E=    -395.6084348     t=   700482.0
Qu     174037 E=     3282.7606374436 steps= 1083 RMS= 0.98722E-03 Markov E=    -395.6084348     t=   700486.0
Qu     174038 E=     -395.4677342437 steps=  672 RMS= 0.92381E-03 Markov E=    -395.6084348     t=   700488.3
Qu     174039 E=     -387.7938613550 steps=  749 RMS= 0.82801E-03 Markov E=    -395.4677342     t=   700490.7
Qu     174040 E=     -391.1089250985 steps=  801 RMS= 0.54200E-03 Markov E=    -395.4677342     t=   700493.6
Qu     174041 E=     -395.4677479619 steps=  429 RMS= 0.74772E-03 Markov E=    -395.4677342     t=   700494.7
Qu     174042 E=     -384.6213394776 steps=  675 RMS= 0.96503E-03 Markov E=    -395.4677480     t=   700496.9
Qu     174043 E=     -396.4603927212 steps=  867 RMS= 0.90196E-03 Markov E=    -395.4677480     t=   700499.9
Qu     174044 E=     -396.4604425059 steps=  445 RMS= 0.90220E-03 Markov E=    -396.4603927     t=   700501.2
Qu     174045 E=     -384.5608320511 steps=  920 RMS= 0.93694E-03 Markov E=    -396.4604425     t=   700504.3
Qu     174046 E=     -398.0096527210 steps=  347 RMS= 0.85439E-03 Markov E=    -396.4604425     t=   700505.2
Qu     174047 E=     -388.7345412057 steps=  644 RMS= 0.90820E-03 Markov E=    -398.0096527     t=   700507.3
Qu     174048 E=     -379.9666017181 steps= 1075 RMS= 0.76793E-03 Markov E=    -398.0096527     t=   700511.3
Qu     174049 E=     -388.6491352231 steps=  948 RMS= 0.97328E-03 Markov E=    -398.0096527     t=   700514.8
Qu     174050 E=     -398.8622090235 steps=  500 RMS= 0.90443E-03 Markov E=    -398.0096527     t=   700516.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     174051 E=     -375.6432224659 steps=  823 RMS= 0.79850E-03 Markov E=    -398.8622090     t=   700519.3
Qu     174052 E=     -385.0774437352 steps=  632 RMS= 0.75853E-03 Markov E=    -398.8622090     t=   700521.3
Qu     174053 E=     3312.1752414921 steps=  617 RMS= 0.54696E-03 Markov E=    -398.8622090     t=   700523.3
Qu     174054 E=     -384.7280367780 steps=  710 RMS= 0.88165E-03 Markov E=    -398.8622090     t=   700525.7
Qu     174055 E=     -372.5591614035 steps=  530 RMS= 0.95072E-03 Markov E=    -398.8622090     t=   700527.3
Qu     174056 E=     -396.3478748585 steps=  485 RMS= 0.89544E-03 Markov E=    -398.8622090     t=   700528.7
Qu     174057 E=     -396.0209250028 steps=  773 RMS= 0.76629E-03 Markov E=    -398.8622090     t=   700531.5
Qu     174058 E=     -398.8558207991 steps=  378 RMS= 0.83659E-03 Markov E=    -398.8622090     t=   700532.5
Qu     174059 E=     -380.7956526959 steps=  532 RMS= 0.91157E-03 Markov E=    -398.8558208     t=   700534.1
Qu     174060 E=     -394.9673393318 steps=  685 RMS= 0.94088E-03 Markov E=    -398.8558208     t=   700536.4
Qu     174061 E=     -400.8583222305 steps=  793 RMS= 0.76732E-03 Markov E=    -398.8558208     t=   700539.2
Qu     174062 E=     -378.4440751200 steps=  658 RMS= 0.90432E-03 Markov E=    -400.8583222     t=   700541.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174063  did not converge
Qu     174063 E=     -379.9599104950 steps=  984 RMS= 0.59846E-01 Markov E=    -400.8583222     t=   700544.9
Qu     174064 E=     -397.0156607189 steps=  848 RMS= 0.98318E-03 Markov E=    -400.8583222     t=   700547.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174065  did not converge
Qu     174065 E=   602663.9348230343 steps= 9813 RMS= 0.87706E-02 Markov E=    -397.0156607     t=   700593.0
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     174066 E=     -395.2421550838 steps=  805 RMS= 0.60474E-03 Markov E=    -397.0156607     t=   700595.8
Qu     174067 E=     -397.2532501736 steps=  718 RMS= 0.98423E-03 Markov E=    -395.2421551     t=   700598.2
Qu     174068 E=     -383.1676046512 steps=  442 RMS= 0.79615E-03 Markov E=    -397.2532502     t=   700599.5
Qu     174069 E=     -382.8730303285 steps=  647 RMS= 0.89540E-03 Markov E=    -397.2532502     t=   700601.6
Qu     174070 E=     -397.2493931423 steps=  353 RMS= 0.92188E-03 Markov E=    -397.2532502     t=   700602.5
Qu     174071 E=     -394.3827154501 steps=  520 RMS= 0.79907E-03 Markov E=    -397.2493931     t=   700604.1
Qu     174072 E=     -387.5992938891 steps=  720 RMS= 0.82535E-03 Markov E=    -397.2493931     t=   700606.5
Qu     174073 E=     -397.2757652982 steps=  766 RMS= 0.88805E-03 Markov E=    -397.2493931     t=   700609.1
Qu     174074 E=     -397.2493737324 steps=  642 RMS= 0.99796E-03 Markov E=    -397.2757653     t=   700611.2
Qu     174075 E=     -395.4238876887 steps=  660 RMS= 0.87882E-03 Markov E=    -397.2493737     t=   700613.4
Qu     174076 E=     -381.7136651979 steps=  542 RMS= 0.87426E-03 Markov E=    -397.2493737     t=   700615.1
Qu     174077 E=     2786.5325865678 steps=  497 RMS= 0.72821E-03 Markov E=    -397.2493737     t=   700616.7
Qu     174078 E=     -397.9065597335 steps=  580 RMS= 0.88788E-03 Markov E=    -397.2493737     t=   700618.5
Qu     174079 E=     -370.9433585397 steps=  768 RMS= 0.93807E-03 Markov E=    -397.9065597     t=   700621.2
Qu     174080 E=     -386.8917832650 steps=  633 RMS= 0.96630E-03 Markov E=    -397.9065597     t=   700623.3
Qu     174081 E=     -395.9354034893 steps=  673 RMS= 0.83914E-03 Markov E=    -397.9065597     t=   700625.6
Qu     174082 E=     -397.0452707419 steps=  672 RMS= 0.75801E-03 Markov E=    -397.9065597     t=   700627.8
Qu     174083 E=     -399.3333899420 steps=  497 RMS= 0.91632E-03 Markov E=    -397.0452707     t=   700629.3
Qu     174084 E=     -386.9459643802 steps=  860 RMS= 0.77337E-03 Markov E=    -399.3333899     t=   700632.3
Qu     174085 E=     -401.6504818041 steps=  837 RMS= 0.57977E-03 Markov E=    -399.3333899     t=   700635.3
Qu     174086 E=     -377.2037688166 steps=  801 RMS= 0.91851E-03 Markov E=    -401.6504818     t=   700638.0
Qu     174087 E=     -397.1852554801 steps=  660 RMS= 0.79467E-03 Markov E=    -401.6504818     t=   700640.3
WARNING - Quench  174088  did not converge
Qu     174088 E=   996056.4012250621 steps=10000 RMS=  1.1857     Markov E=    -401.6504818     t=   700686.1
Qu     174089 E=     -388.5569610537 steps=  506 RMS= 0.95343E-03 Markov E=    -401.6504818     t=   700687.6
Qu     174090 E=     -392.2126039418 steps=  857 RMS= 0.99385E-03 Markov E=    -401.6504818     t=   700690.5
Qu     174091 E=     -377.6634978726 steps=  827 RMS= 0.95963E-03 Markov E=    -401.6504818     t=   700693.4
Qu     174092 E=     3321.5997347839 steps=  810 RMS= 0.64737E-03 Markov E=    -401.6504818     t=   700696.3
Qu     174093 E=     -377.2038123120 steps=  567 RMS= 0.94516E-03 Markov E=    -401.6504818     t=   700698.0
Qu     174094 E=     -399.3338319407 steps=  833 RMS= 0.82095E-03 Markov E=    -401.6504818     t=   700701.0
Qu     174095 E=     -374.0315100615 steps=  699 RMS= 0.97905E-03 Markov E=    -401.6504818     t=   700703.3
Qu     174096 E=     2091.0255763473 steps=  718 RMS= 0.94643E-03 Markov E=    -401.6504818     t=   700705.7
Qu     174097 E=     -391.6194799151 steps=  869 RMS= 0.71503E-03 Markov E=    -401.6504818     t=   700708.9
Qu     174098 E=   146701.7990629714 steps= 6156 RMS= 0.94502E-03 Markov E=    -401.6504818     t=   700736.4
Qu     174099 E=     -393.7813592688 steps=  889 RMS= 0.76222E-03 Markov E=    -401.6504818     t=   700739.6
Qu     174100 E=     -398.7454393468 steps=  657 RMS= 0.70234E-03 Markov E=    -401.6504818     t=   700741.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     174101 E=     -398.8459514764 steps=  381 RMS= 0.75374E-03 Markov E=    -401.6504818     t=   700742.9
Qu     174102 E=     -381.6159301610 steps= 1067 RMS= 0.80836E-03 Markov E=    -398.8459515     t=   700746.7
Qu     174103 E=     -377.8134951293 steps=  612 RMS= 0.72835E-03 Markov E=    -398.8459515     t=   700748.6
Qu     174104 E=     -401.4172902040 steps=  494 RMS= 0.83967E-03 Markov E=    -398.8459515     t=   700750.1
Qu     174105 E=     -401.2380652882 steps=  538 RMS= 0.68743E-03 Markov E=    -401.4172902     t=   700751.7
Qu     174106 E=     -390.6000295704 steps=  437 RMS= 0.97882E-03 Markov E=    -401.2380653     t=   700752.9
Qu     174107 E=     -379.8964947072 steps=  551 RMS= 0.97928E-03 Markov E=    -401.2380653     t=   700754.6
Qu     174108 E=     -394.0312263434 steps=  465 RMS= 0.95201E-03 Markov E=    -401.2380653     t=   700756.0
Qu     174109 E=     -401.2379913163 steps=  346 RMS= 0.72018E-03 Markov E=    -401.2380653     t=   700756.9
Qu     174110 E=     -382.6184481900 steps=  879 RMS= 0.77443E-03 Markov E=    -401.2379913     t=   700760.0
Qu     174111 E=     -401.2380571116 steps=  468 RMS= 0.77440E-03 Markov E=    -401.2379913     t=   700761.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174112  did not converge
Qu     174112 E=     -370.5860069213 steps=  993 RMS= 0.14458     Markov E=    -401.2380571     t=   700765.1
Qu     174113 E=     -381.7851047628 steps=  887 RMS= 0.68038E-03 Markov E=    -401.2380571     t=   700768.3
Qu     174114 E=     -398.9855435339 steps=  563 RMS= 0.80765E-03 Markov E=    -401.2380571     t=   700770.1
Qu     174115 E=     -381.4243040132 steps=  466 RMS= 0.97441E-03 Markov E=    -401.2380571     t=   700771.4
Qu     174116 E=     -399.9459997391 steps=  467 RMS= 0.89224E-03 Markov E=    -401.2380571     t=   700772.8
Qu     174117 E=     -395.7547422736 steps=  585 RMS= 0.89541E-03 Markov E=    -399.9459997     t=   700774.7
Qu     174118 E=     -399.6634596752 steps=  447 RMS= 0.96683E-03 Markov E=    -399.9459997     t=   700776.0
WARNING - Quench  174119  did not converge
Qu     174119 E=  1240021.1759517950 steps=10000 RMS=  16.441     Markov E=    -399.6634597     t=   700821.0
Qu     174120 E=     -378.3000528365 steps=  779 RMS= 0.95377E-03 Markov E=    -399.6634597     t=   700823.7
Qu     174121 E=     -399.3333924021 steps=  475 RMS= 0.95145E-03 Markov E=    -399.6634597     t=   700825.1
Qu     174122 E=     -391.6588453713 steps=  750 RMS= 0.58804E-03 Markov E=    -399.6634597     t=   700827.8
Qu     174123 E=     -400.7494925964 steps=  743 RMS= 0.67650E-03 Markov E=    -399.6634597     t=   700830.4
Qu     174124 E=     -378.6843215045 steps=  665 RMS= 0.62844E-03 Markov E=    -400.7494926     t=   700832.5
Qu     174125 E=     -390.9889147118 steps=  669 RMS= 0.75281E-03 Markov E=    -400.7494926     t=   700834.8
Qu     174126 E=     -374.5139221503 steps= 1135 RMS= 0.53807E-03 Markov E=    -400.7494926     t=   700839.1
Qu     174127 E=     -397.5355461857 steps=  708 RMS= 0.96483E-03 Markov E=    -400.7494926     t=   700841.5
Qu     174128 E=     -397.9378972464 steps=  588 RMS= 0.97071E-03 Markov E=    -400.7494926     t=   700843.4
Qu     174129 E=     -399.6634242907 steps=  615 RMS= 0.94157E-03 Markov E=    -400.7494926     t=   700845.4
Qu     174130 E=     -380.8529808104 steps=  448 RMS= 0.98297E-03 Markov E=    -399.6634243     t=   700846.7
Qu     174131 E=     -398.0567665011 steps=  533 RMS= 0.93624E-03 Markov E=    -399.6634243     t=   700848.3
Qu     174132 E=     -390.6820955243 steps=  529 RMS= 0.87160E-03 Markov E=    -399.6634243     t=   700850.0
Qu     174133 E=     -396.4342619185 steps=  759 RMS= 0.80979E-03 Markov E=    -399.6634243     t=   700852.6
Qu     174134 E=     -366.0989118655 steps=  846 RMS= 0.75352E-03 Markov E=    -399.6634243     t=   700855.6
Qu     174135 E=     -396.9510151782 steps=  605 RMS= 0.96298E-03 Markov E=    -399.6634243     t=   700857.6
Qu     174136 E=     -402.8457110206 steps=  875 RMS= 0.97371E-03 Markov E=    -399.6634243     t=   700860.6
Qu     174137 E=     -378.0210397498 steps=  499 RMS= 0.91464E-03 Markov E=    -402.8457110     t=   700862.1
Qu     174138 E=     -386.3911195713 steps=  977 RMS= 0.70801E-03 Markov E=    -402.8457110     t=   700865.8
Qu     174139 E=     -394.2971883731 steps=  479 RMS= 0.71770E-03 Markov E=    -402.8457110     t=   700867.2
Qu     174140 E=     -400.1474331429 steps=  342 RMS= 0.83363E-03 Markov E=    -402.8457110     t=   700868.1
Qu     174141 E=     -395.8538046610 steps=  528 RMS= 0.91836E-03 Markov E=    -402.8457110     t=   700869.7
Qu     174142 E=     -389.6224036420 steps=  853 RMS= 0.86479E-03 Markov E=    -402.8457110     t=   700872.7
Qu     174143 E=     -401.4635951304 steps=  535 RMS= 0.85312E-03 Markov E=    -402.8457110     t=   700874.4
Qu     174144 E=     -401.4635849673 steps=  538 RMS= 0.99816E-03 Markov E=    -401.4635951     t=   700876.0
Qu     174145 E=     -399.7628971174 steps=  370 RMS= 0.86537E-03 Markov E=    -401.4635850     t=   700877.0
Qu     174146 E=     -401.4635761342 steps=  370 RMS= 0.92080E-03 Markov E=    -399.7628971     t=   700877.9
Qu     174147 E=     -383.7924043280 steps=  783 RMS= 0.59459E-03 Markov E=    -401.4635761     t=   700880.6
Qu     174148 E=     -388.1954414695 steps=  753 RMS= 0.40447E-03 Markov E=    -401.4635761     t=   700883.1
Qu     174149 E=     -376.9068606526 steps=  787 RMS= 0.79345E-03 Markov E=    -401.4635761     t=   700885.9
Qu     174150 E=     -389.1318413911 steps=  676 RMS= 0.84680E-03 Markov E=    -401.4635761     t=   700888.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench  174151  did not converge
Qu     174151 E=   415149.7764378989 steps=10000 RMS= 0.71992E-01 Markov E=    -401.4635761     t=   700933.7
Qu     174152 E=     -384.8368559989 steps= 1160 RMS= 0.56926E-03 Markov E=    -401.4635761     t=   700937.9
Qu     174153 E=     -399.7629402687 steps=  568 RMS= 0.95018E-03 Markov E=    -401.4635761     t=   700939.6
Qu     174154 E=     -393.5219680953 steps=  619 RMS= 0.86383E-03 Markov E=    -399.7629403     t=   700941.6
Qu     174155 E=     -399.7628073086 steps=  406 RMS= 0.93733E-03 Markov E=    -399.7629403     t=   700942.7
Qu     174156 E=     -399.4172554170 steps=  451 RMS= 0.95181E-03 Markov E=    -399.7628073     t=   700944.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174157  did not converge
Qu     174157 E=     -384.9627958676 steps=  989 RMS= 0.28435E-01 Markov E=    -399.4172554     t=   700947.6
Qu     174158 E=     -399.4172561034 steps=  409 RMS= 0.92861E-03 Markov E=    -399.4172554     t=   700948.7
Qu     174159 E=     -397.3071675234 steps=  451 RMS= 0.87433E-03 Markov E=    -399.4172561     t=   700950.0
Qu     174160 E=     -397.0032070422 steps=  788 RMS= 0.81291E-03 Markov E=    -399.4172561     t=   700952.7
Qu     174161 E=     -375.3707045897 steps=  776 RMS= 0.93670E-03 Markov E=    -399.4172561     t=   700955.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     174162 E=     -396.9876700144 steps=  782 RMS= 0.61714E-03 Markov E=    -399.4172561     t=   700958.5
Qu     174163 E=     -377.7064817972 steps=  885 RMS= 0.89438E-03 Markov E=    -399.4172561     t=   700961.5
Qu     174164 E=     -388.4026578727 steps=  534 RMS= 0.86876E-03 Markov E=    -399.4172561     t=   700963.1
Qu     174165 E=     -399.4172789404 steps=  493 RMS= 0.96103E-03 Markov E=    -399.4172561     t=   700964.5
Qu     174166 E=     -376.9373776809 steps=  691 RMS= 0.92960E-03 Markov E=    -399.4172789     t=   700966.8
Qu     174167 E=     -397.2550171300 steps=  662 RMS= 0.96329E-03 Markov E=    -399.4172789     t=   700968.9
Qu     174168 E=     -391.9852282682 steps=  616 RMS= 0.96183E-03 Markov E=    -399.4172789     t=   700970.9
Qu     174169 E=     -399.4194003527 steps=  455 RMS= 0.95265E-03 Markov E=    -399.4172789     t=   700972.2
Qu     174170 E=     -386.0820530532 steps=  709 RMS= 0.88850E-03 Markov E=    -399.4194004     t=   700974.5
Qu     174171 E=     -384.3211710339 steps=  798 RMS= 0.88173E-03 Markov E=    -399.4194004     t=   700977.2
Qu     174172 E=     -396.5744067148 steps=  470 RMS= 0.99428E-03 Markov E=    -399.4194004     t=   700978.5
Qu     174173 E=     -395.1150222221 steps=  499 RMS= 0.99186E-03 Markov E=    -399.4194004     t=   700980.0
Qu     174174 E=     -384.0516317277 steps=  546 RMS= 0.86829E-03 Markov E=    -399.4194004     t=   700981.6
Qu     174175 E=     -396.2368854133 steps=  720 RMS= 0.86994E-03 Markov E=    -399.4194004     t=   700984.0
Qu     174176 E=     -366.7182023546 steps= 1364 RMS= 0.71848E-03 Markov E=    -399.4194004     t=   700989.0
Qu     174177 E=     -393.6677952142 steps=  844 RMS= 0.70299E-03 Markov E=    -399.4194004     t=   700991.9
Qu     174178 E=     -399.4172620841 steps=  588 RMS= 0.75116E-03 Markov E=    -399.4194004     t=   700993.7
Qu     174179 E=     -386.6028495223 steps=  527 RMS= 0.97463E-03 Markov E=    -399.4172621     t=   700995.3
Qu     174180 E=     -389.9730687486 steps=  455 RMS= 0.88833E-03 Markov E=    -399.4172621     t=   700996.6
Qu     174181 E=     -397.4076141067 steps=  435 RMS= 0.82004E-03 Markov E=    -399.4172621     t=   700997.8
Qu     174182 E=     -394.8506901575 steps=  864 RMS= 0.92394E-03 Markov E=    -399.4172621     t=   701000.7
Qu     174183 E=     -393.8135524540 steps=  443 RMS= 0.99095E-03 Markov E=    -399.4172621     t=   701001.9
Qu     174184 E=     -377.8254331860 steps=  770 RMS= 0.73908E-03 Markov E=    -399.4172621     t=   701004.5
Qu     174185 E=     -381.9956263268 steps=  830 RMS= 0.97675E-03 Markov E=    -399.4172621     t=   701007.3
Qu     174186 E=     -380.6579264080 steps=  657 RMS= 0.89135E-03 Markov E=    -399.4172621     t=   701009.4
Qu     174187 E=     -391.0778560618 steps=  536 RMS= 0.94787E-03 Markov E=    -399.4172621     t=   701011.0
Qu     174188 E=     -380.9624620647 steps=  669 RMS= 0.92396E-03 Markov E=    -399.4172621     t=   701013.2
Qu     174189 E=     -372.5818567806 steps=  473 RMS= 0.95224E-03 Markov E=    -399.4172621     t=   701014.5
Qu     174190 E=     -399.5198377716 steps=  724 RMS= 0.96766E-03 Markov E=    -399.4172621     t=   701016.9
Qu     174191 E=     -389.4224403853 steps=  633 RMS= 0.89709E-03 Markov E=    -399.5198378     t=   701019.0
Qu     174192 E=     -399.5198332594 steps=  453 RMS= 0.82170E-03 Markov E=    -399.5198378     t=   701020.3
Qu     174193 E=     -399.5198648347 steps=  593 RMS= 0.89309E-03 Markov E=    -399.5198333     t=   701022.2
Qu     174194 E=     -375.5037147778 steps=  614 RMS= 0.90344E-03 Markov E=    -399.5198648     t=   701024.1
Qu     174195 E=     -398.7318991690 steps=  439 RMS= 0.98054E-03 Markov E=    -399.5198648     t=   701025.3
Qu     174196 E=     -384.7918830813 steps=  751 RMS= 0.78603E-03 Markov E=    -398.7318992     t=   701027.9
Qu     174197 E=     -391.5269451955 steps=  554 RMS= 0.90768E-03 Markov E=    -398.7318992     t=   701029.6
Qu     174198 E=     -394.1507287519 steps=  635 RMS= 0.87678E-03 Markov E=    -398.7318992     t=   701031.7
Qu     174199 E=     -396.9877609676 steps=  616 RMS= 0.85127E-03 Markov E=    -398.7318992     t=   701033.6
Qu     174200 E=     -370.9330424561 steps=  878 RMS= 0.98273E-03 Markov E=    -396.9877610     t=   701036.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     174201 E=     -396.9170632026 steps=  454 RMS= 0.96264E-03 Markov E=    -396.9877610     t=   701038.0
Qu     174202 E=     -381.2335652352 steps=  889 RMS= 0.79527E-03 Markov E=    -396.9170632     t=   701041.1
Qu     174203 E=     -395.8645354095 steps=  449 RMS= 0.86169E-03 Markov E=    -396.9170632     t=   701042.4
Qu     174204 E=     -396.9876447602 steps=  657 RMS= 0.95629E-03 Markov E=    -396.9170632     t=   701044.5
Qu     174205 E=     -389.9512022869 steps=  624 RMS= 0.92632E-03 Markov E=    -396.9876448     t=   701046.5
Qu     174206 E=     -400.7179306018 steps=  421 RMS= 0.92722E-03 Markov E=    -396.9876448     t=   701047.7
Qu     174207 E=     -398.9771708724 steps=  632 RMS= 0.99605E-03 Markov E=    -400.7179306     t=   701049.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174208  did not converge
Qu     174208 E=     -379.7840002368 steps=  995 RMS= 0.31017E-01 Markov E=    -400.7179306     t=   701053.3
Qu     174209 E=     -397.7127046175 steps=  473 RMS= 0.94126E-03 Markov E=    -400.7179306     t=   701054.7
Qu     174210 E=     -397.7126951057 steps=  344 RMS= 0.98582E-03 Markov E=    -397.7127046     t=   701055.5
Qu     174211 E=     -392.4638184218 steps=  495 RMS= 0.97499E-03 Markov E=    -397.7126951     t=   701057.0
Qu     174212 E=     -391.0834612209 steps=  753 RMS= 0.67355E-03 Markov E=    -397.7126951     t=   701059.6
Qu     174213 E=     -394.5206585342 steps=  693 RMS= 0.83254E-03 Markov E=    -397.7126951     t=   701061.8
Qu     174214 E=     -379.4164344509 steps=  846 RMS= 0.95167E-03 Markov E=    -397.7126951     t=   701064.8
Qu     174215 E=     -384.3987131240 steps=  672 RMS= 0.77484E-03 Markov E=    -397.7126951     t=   701067.0
Qu     174216 E=     -391.9926702507 steps=  707 RMS= 0.96224E-03 Markov E=    -397.7126951     t=   701069.4
Qu     174217 E=     -393.5112010923 steps=  470 RMS= 0.90965E-03 Markov E=    -397.7126951     t=   701070.7
Qu     174218 E=     -372.9723964215 steps=  712 RMS= 0.86533E-03 Markov E=    -397.7126951     t=   701073.1
Qu     174219 E=     -397.7126447442 steps=  322 RMS= 0.96442E-03 Markov E=    -397.7126951     t=   701073.9
Qu     174220 E=     -376.5123290894 steps=  688 RMS= 0.88071E-03 Markov E=    -397.7126447     t=   701076.1
Qu     174221 E=     -378.1129625054 steps=  765 RMS= 0.72786E-03 Markov E=    -397.7126447     t=   701078.7
Qu     174222 E=     -383.3467605670 steps=  795 RMS= 0.83071E-03 Markov E=    -397.7126447     t=   701081.5
Qu     174223 E=     -382.6242046254 steps=  731 RMS= 0.95636E-03 Markov E=    -397.7126447     t=   701083.9
Qu     174224 E=     -397.7127187480 steps=  412 RMS= 0.76057E-03 Markov E=    -397.7126447     t=   701085.0
Qu     174225 E=     -377.1424521755 steps=  932 RMS= 0.94124E-03 Markov E=    -397.7127187     t=   701088.3
Qu     174226 E=     -397.7126942958 steps=  651 RMS= 0.94931E-03 Markov E=    -397.7127187     t=   701090.4
Qu     174227 E=     -386.4861244242 steps=  706 RMS= 0.97859E-03 Markov E=    -397.7126943     t=   701092.8
Qu     174228 E=     -395.4877341893 steps=  686 RMS= 0.97592E-03 Markov E=    -397.7126943     t=   701095.1
Qu     174229 E=     -397.7127121510 steps=  545 RMS= 0.93466E-03 Markov E=    -397.7126943     t=   701096.8
Qu     174230 E=     2095.5791389422 steps=  655 RMS= 0.64069E-03 Markov E=    -397.7127122     t=   701098.9
Qu     174231 E=     -397.7129356807 steps=  619 RMS= 0.77420E-03 Markov E=    -397.7127122     t=   701100.8
Qu     174232 E=     -382.7700165066 steps=  517 RMS= 0.92394E-03 Markov E=    -397.7129357     t=   701102.4
Qu     174233 E=     -382.2851589290 steps=  801 RMS= 0.74939E-03 Markov E=    -397.7129357     t=   701105.2
Qu     174234 E=     -387.7996558878 steps=  939 RMS= 0.81731E-03 Markov E=    -397.7129357     t=   701108.6
Qu     174235 E=     -392.6360587092 steps=  488 RMS= 0.65486E-03 Markov E=    -397.7129357     t=   701110.0
Qu     174236 E=     -398.3147102900 steps=  665 RMS= 0.98347E-03 Markov E=    -397.7129357     t=   701112.2
Qu     174237 E=     -398.3147089059 steps=  378 RMS= 0.92573E-03 Markov E=    -398.3147103     t=   701113.2
Qu     174238 E=     -380.0584537248 steps=  674 RMS= 0.81497E-03 Markov E=    -398.3147089     t=   701115.4
Qu     174239 E=   147244.6409177497 steps= 4706 RMS= 0.92889E-03 Markov E=    -398.3147089     t=   701136.0
Qu     174240 E=     -398.3336149952 steps=  734 RMS= 0.68024E-03 Markov E=    -398.3147089     t=   701138.5
Qu     174241 E=     -378.6290031477 steps=  463 RMS= 0.99842E-03 Markov E=    -398.3336150     t=   701139.8
Qu     174242 E=     -396.9481093153 steps=  454 RMS= 0.90206E-03 Markov E=    -398.3336150     t=   701141.1
Qu     174243 E=     -379.8200740743 steps=  759 RMS= 0.90837E-03 Markov E=    -396.9481093     t=   701143.5
Qu     174244 E=     -390.4876252524 steps=  818 RMS= 0.79002E-03 Markov E=    -396.9481093     t=   701146.5
Qu     174245 E=     -383.6865894817 steps=  859 RMS= 0.82117E-03 Markov E=    -396.9481093     t=   701149.5
Qu     174246 E=     -390.6673201913 steps=  458 RMS= 0.82572E-03 Markov E=    -396.9481093     t=   701150.8
Qu     174247 E=     -400.7178942709 steps=  599 RMS= 0.60472E-03 Markov E=    -396.9481093     t=   701152.7
Qu     174248 E=     -383.0449512132 steps=  617 RMS= 0.92216E-03 Markov E=    -400.7178943     t=   701154.6
Qu     174249 E=     -396.8947220858 steps=  511 RMS= 0.75418E-03 Markov E=    -400.7178943     t=   701156.1
Qu     174250 E=     -390.7426623079 steps=  699 RMS= 0.97870E-03 Markov E=    -400.7178943     t=   701158.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     174251 E=     -390.2001437118 steps=  770 RMS= 0.85602E-03 Markov E=    -400.7178943     t=   701161.2
Qu     174252 E=     -400.7179327885 steps=  346 RMS= 0.89551E-03 Markov E=    -400.7178943     t=   701162.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174253  did not converge
Qu     174253 E=   416404.0647460563 steps= 9593 RMS= 0.33568E-02 Markov E=    -400.7179328     t=   701205.3
Qu     174254 E=     -400.7179361263 steps=  695 RMS= 0.91986E-03 Markov E=    -400.7179328     t=   701207.6
Qu     174255 E=     -383.1417405522 steps=  885 RMS= 0.98973E-03 Markov E=    -400.7179361     t=   701210.7
Qu     174256 E=     -383.1249448113 steps=  730 RMS= 0.86968E-03 Markov E=    -400.7179361     t=   701213.0
Qu     174257 E=     -395.5946699027 steps=  613 RMS= 0.69791E-03 Markov E=    -400.7179361     t=   701215.0
Qu     174258 E=     -391.1012440188 steps=  525 RMS= 0.90699E-03 Markov E=    -400.7179361     t=   701216.6
Qu     174259 E=     -400.7179435853 steps=  426 RMS= 0.84613E-03 Markov E=    -400.7179361     t=   701217.8
Qu     174260 E=     -396.1426086265 steps=  724 RMS= 0.87391E-03 Markov E=    -400.7179436     t=   701220.2
Qu     174261 E=     -374.6938483195 steps=  916 RMS= 0.67733E-03 Markov E=    -400.7179436     t=   701223.5
Qu     174262 E=     -363.8492626479 steps=  984 RMS= 0.64471E-03 Markov E=    -400.7179436     t=   701227.1
Qu     174263 E=     -399.1602569266 steps=  456 RMS= 0.87829E-03 Markov E=    -400.7179436     t=   701228.4
Qu     174264 E=     -400.7179162392 steps=  371 RMS= 0.99276E-03 Markov E=    -400.7179436     t=   701229.3
Qu     174265 E=     -383.1015121855 steps=  781 RMS= 0.79763E-03 Markov E=    -400.7179162     t=   701232.1
Qu     174266 E=     -382.4115050585 steps=  622 RMS= 0.70928E-03 Markov E=    -400.7179162     t=   701234.1
Qu     174267 E=     -397.6902309635 steps=  418 RMS= 0.98252E-03 Markov E=    -400.7179162     t=   701235.2
Qu     174268 E=     -397.2886136479 steps=  504 RMS= 0.93768E-03 Markov E=    -400.7179162     t=   701236.8
Qu     174269 E=     -378.7777405728 steps=  816 RMS= 0.96287E-03 Markov E=    -400.7179162     t=   701239.7
Qu     174270 E=     -390.4629605815 steps=  733 RMS= 0.41337E-03 Markov E=    -400.7179162     t=   701242.2
Qu     174271 E=     3290.9896389989 steps=  885 RMS= 0.81037E-03 Markov E=    -400.7179162     t=   701245.3
Qu     174272 E=     -398.3548484606 steps=  486 RMS= 0.83400E-03 Markov E=    -400.7179162     t=   701246.7
Qu     174273 E=     -396.0721878965 steps=  484 RMS= 0.91208E-03 Markov E=    -400.7179162     t=   701248.1
Qu     174274 E=     -397.4693287133 steps=  606 RMS= 0.81021E-03 Markov E=    -396.0721879     t=   701250.1
Qu     174275 E=     -393.5775441671 steps=  481 RMS= 0.92239E-03 Markov E=    -397.4693287     t=   701251.5
Qu     174276 E=     -391.8933835666 steps=  464 RMS= 0.89874E-03 Markov E=    -397.4693287     t=   701252.8
Qu     174277 E=     -395.9288691298 steps=  551 RMS= 0.91920E-03 Markov E=    -397.4693287     t=   701254.6
Qu     174278 E=     -396.8241353672 steps=  509 RMS= 0.68859E-03 Markov E=    -395.9288691     t=   701256.1
Qu     174279 E=     -387.9695181795 steps=  698 RMS= 0.92254E-03 Markov E=    -396.8241354     t=   701258.5
Qu     174280 E=     -399.0516704310 steps=  586 RMS= 0.99704E-03 Markov E=    -396.8241354     t=   701260.4
Qu     174281 E=     -399.0516674340 steps=  474 RMS= 0.88908E-03 Markov E=    -399.0516704     t=   701261.8
Qu     174282 E=     -394.5409280951 steps=  676 RMS= 0.99166E-03 Markov E=    -399.0516674     t=   701264.1
Qu     174283 E=     -397.9666615856 steps=  593 RMS= 0.86883E-03 Markov E=    -399.0516674     t=   701265.9
Qu     174284 E=     -395.5402801425 steps=  616 RMS= 0.85441E-03 Markov E=    -397.9666616     t=   701268.0
Qu     174285 E=     -395.7674111224 steps=  420 RMS= 0.97544E-03 Markov E=    -397.9666616     t=   701269.1
Qu     174286 E=     -401.4173458944 steps=  641 RMS= 0.84412E-03 Markov E=    -397.9666616     t=   701271.2
Qu     174287 E=     -401.4173242346 steps=  598 RMS= 0.97655E-03 Markov E=    -401.4173459     t=   701273.2
Qu     174288 E=     -399.8807463567 steps=  497 RMS= 0.87730E-03 Markov E=    -401.4173242     t=   701274.7
Qu     174289 E=     -401.4173586395 steps=  476 RMS= 0.72419E-03 Markov E=    -401.4173242     t=   701276.0
Qu     174290 E=     -384.8222979737 steps=  697 RMS= 0.93963E-03 Markov E=    -401.4173586     t=   701278.4
Qu     174291 E=     -378.1188157350 steps=  449 RMS= 0.89706E-03 Markov E=    -401.4173586     t=   701279.6
Qu     174292 E=     -383.1061107372 steps=  889 RMS= 0.86499E-03 Markov E=    -401.4173586     t=   701282.8
Qu     174293 E=     -379.9532073919 steps=  728 RMS= 0.85050E-03 Markov E=    -401.4173586     t=   701285.3
Qu     174294 E=     -366.2914901909 steps=  965 RMS= 0.81743E-03 Markov E=    -401.4173586     t=   701288.9
Qu     174295 E=     -400.7495223168 steps=  493 RMS= 0.88003E-03 Markov E=    -401.4173586     t=   701290.3
Qu     174296 E=     -397.3023238127 steps=  813 RMS= 0.96428E-03 Markov E=    -400.7495223     t=   701293.2
Qu     174297 E=     -382.4869706606 steps=  744 RMS= 0.62488E-03 Markov E=    -400.7495223     t=   701295.8
Qu     174298 E=     -376.7885695117 steps=  953 RMS= 0.93292E-03 Markov E=    -400.7495223     t=   701299.2
Qu     174299 E=     -399.4353715007 steps=  629 RMS= 0.87187E-03 Markov E=    -400.7495223     t=   701301.3
Qu     174300 E=     -381.4557379710 steps=  734 RMS= 0.89158E-03 Markov E=    -400.7495223     t=   701303.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     174301 E=     -401.0596267750 steps=  631 RMS= 0.68016E-03 Markov E=    -400.7495223     t=   701306.0
Qu     174302 E=     -400.3356324876 steps=  858 RMS= 0.98007E-03 Markov E=    -401.0596268     t=   701309.0
Qu     174303 E=     -390.4321413992 steps=  704 RMS= 0.67406E-03 Markov E=    -401.0596268     t=   701311.4
Qu     174304 E=     -395.6791138159 steps=  554 RMS= 0.69212E-03 Markov E=    -401.0596268     t=   701313.2
Qu     174305 E=     -385.0886421048 steps=  509 RMS= 0.99821E-03 Markov E=    -401.0596268     t=   701314.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174306  did not converge
Qu     174306 E=   431824.1324410146 steps= 8561 RMS= 0.29961E-01 Markov E=    -401.0596268     t=   701353.6
Qu     174307 E=     -375.9936709742 steps=  920 RMS= 0.95585E-03 Markov E=    -401.0596268     t=   701356.9
Qu     174308 E=     -379.7131785298 steps=  874 RMS= 0.80379E-03 Markov E=    -401.0596268     t=   701360.0
Qu     174309 E=     -398.9941671082 steps=  441 RMS= 0.79121E-03 Markov E=    -401.0596268     t=   701361.2
WARNING - Quench  174310  did not converge
Qu     174310 E=   551122.8863160511 steps=10000 RMS= 0.41071     Markov E=    -398.9941671     t=   701404.5
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     174311 E=     -383.5983730787 steps=  659 RMS= 0.97821E-03 Markov E=    -398.9941671     t=   701406.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174312  did not converge
Qu     174312 E=     3327.0925927223 steps=  994 RMS= 0.63644E-01 Markov E=    -398.9941671     t=   701410.5
Qu     174313 E=     -395.5246947453 steps=  417 RMS= 0.89470E-03 Markov E=    -398.9941671     t=   701411.6
WARNING - Quench  174314  did not converge
Qu     174314 E=   419770.4330240569 steps=10000 RMS= 0.84638E-01 Markov E=    -398.9941671     t=   701457.4
Qu     174315 E=     -383.6564344643 steps=  676 RMS= 0.98340E-03 Markov E=    -398.9941671     t=   701459.6
Qu     174316 E=     -380.7762802834 steps=  639 RMS= 0.95212E-03 Markov E=    -398.9941671     t=   701461.7
Qu     174317 E=     -398.7845864161 steps=  453 RMS= 0.73358E-03 Markov E=    -398.9941671     t=   701463.0
Qu     174318 E=     -393.2603672882 steps=  494 RMS= 0.82805E-03 Markov E=    -398.7845864     t=   701464.5
Qu     174319 E=     -398.9947504459 steps=  435 RMS= 0.97783E-03 Markov E=    -398.7845864     t=   701465.7
Qu     174320 E=     -400.7464630798 steps=  757 RMS= 0.88167E-03 Markov E=    -398.9947504     t=   701468.3
Qu     174321 E=     -397.0986092993 steps=  393 RMS= 0.98629E-03 Markov E=    -400.7464631     t=   701469.4
Qu     174322 E=     -383.4161506390 steps=  606 RMS= 0.88921E-03 Markov E=    -400.7464631     t=   701471.3
Qu     174323 E=     -386.8060697875 steps=  645 RMS= 0.79436E-03 Markov E=    -400.7464631     t=   701473.4
Qu     174324 E=     -392.5886444951 steps=  420 RMS= 0.87369E-03 Markov E=    -400.7464631     t=   701474.6
Qu     174325 E=     -366.8810128335 steps= 1233 RMS= 0.74827E-03 Markov E=    -400.7464631     t=   701479.2
Qu     174326 E=     -401.0595622060 steps=  590 RMS= 0.79060E-03 Markov E=    -400.7464631     t=   701481.1
Qu     174327 E=     -401.0591979632 steps=  330 RMS= 0.87670E-03 Markov E=    -401.0595622     t=   701481.9
Qu     174328 E=     -401.0595843117 steps=  591 RMS= 0.87535E-03 Markov E=    -401.0591980     t=   701483.8
Qu     174329 E=     -398.9532717375 steps=  638 RMS= 0.93806E-03 Markov E=    -401.0595843     t=   701485.9
Qu     174330 E=     -398.7763228797 steps=  619 RMS= 0.75966E-03 Markov E=    -401.0595843     t=   701487.9
Qu     174331 E=     -386.3393618523 steps=  520 RMS= 0.81293E-03 Markov E=    -401.0595843     t=   701489.5
Qu     174332 E=     -395.5981592595 steps=  703 RMS= 0.91900E-03 Markov E=    -401.0595843     t=   701491.9
Qu     174333 E=     -401.5737325912 steps=  584 RMS= 0.98924E-03 Markov E=    -401.0595843     t=   701493.8
Qu     174334 E=     -401.5494265176 steps=  376 RMS= 0.89416E-03 Markov E=    -401.5737326     t=   701494.8
Qu     174335 E=     -391.3506212235 steps=  882 RMS= 0.78054E-03 Markov E=    -401.5494265     t=   701498.0
Qu     174336 E=     -399.7212712939 steps=  585 RMS= 0.67360E-03 Markov E=    -401.5494265     t=   701499.9
Qu     174337 E=     -401.5495829494 steps=  525 RMS= 0.83485E-03 Markov E=    -401.5494265     t=   701501.5
Qu     174338 E=     -388.4582341434 steps=  612 RMS= 0.96474E-03 Markov E=    -401.5495829     t=   701503.5
Qu     174339 E=     -388.3357496053 steps=  617 RMS= 0.93589E-03 Markov E=    -401.5495829     t=   701505.5
Qu     174340 E=     -401.5496112440 steps=  538 RMS= 0.98539E-03 Markov E=    -401.5495829     t=   701507.2
Qu     174341 E=     -401.5496187797 steps=  468 RMS= 0.65576E-03 Markov E=    -401.5496112     t=   701508.6
Qu     174342 E=     -379.4439748369 steps=  775 RMS= 0.78802E-03 Markov E=    -401.5496188     t=   701511.3
Qu     174343 E=     -401.5496237201 steps=  679 RMS= 0.52762E-03 Markov E=    -401.5496188     t=   701513.6
Qu     174344 E=     -381.7082984527 steps=  829 RMS= 0.68411E-03 Markov E=    -401.5496237     t=   701516.4
Qu     174345 E=     -401.5493624814 steps=  372 RMS= 0.86641E-03 Markov E=    -401.5496237     t=   701517.4
Qu     174346 E=     -384.8814297805 steps=  481 RMS= 0.86143E-03 Markov E=    -401.5493625     t=   701518.9
Qu     174347 E=     -379.1693688608 steps=  828 RMS= 0.64521E-03 Markov E=    -401.5493625     t=   701521.7
Qu     174348 E=     -401.5496025314 steps=  471 RMS= 0.95472E-03 Markov E=    -401.5493625     t=   701523.1
Qu     174349 E=     -369.4656114993 steps=  555 RMS= 0.95173E-03 Markov E=    -401.5496025     t=   701524.8
Qu     174350 E=     -398.5533339251 steps=  751 RMS= 0.90263E-03 Markov E=    -401.5496025     t=   701527.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     174351 E=     -393.7463421285 steps=  663 RMS= 0.98837E-03 Markov E=    -401.5496025     t=   701529.6
Qu     174352 E=     -401.5496111994 steps=  480 RMS= 0.85421E-03 Markov E=    -401.5496025     t=   701531.0
Qu     174353 E=     -401.6700677449 steps=  540 RMS= 0.91082E-03 Markov E=    -401.5496112     t=   701532.7
Qu     174354 E=     -376.2514231755 steps=  807 RMS= 0.86849E-03 Markov E=    -401.6700677     t=   701535.5
Qu     174355 E=     -382.9131115483 steps=  530 RMS= 0.88043E-03 Markov E=    -401.6700677     t=   701537.2
Qu     174356 E=     -402.3570192354 steps=  547 RMS= 0.74836E-03 Markov E=    -401.6700677     t=   701538.9
Qu     174357 E=     -387.1873333305 steps=  898 RMS= 0.68794E-03 Markov E=    -402.3570192     t=   701542.1
Qu     174358 E=     -400.2838041109 steps=  663 RMS= 0.96169E-03 Markov E=    -402.3570192     t=   701544.3
Qu     174359 E=     -396.5547433759 steps=  719 RMS= 0.76755E-03 Markov E=    -402.3570192     t=   701546.8
Qu     174360 E=     -381.2465198077 steps=  597 RMS= 0.96543E-03 Markov E=    -402.3570192     t=   701548.6
Qu     174361 E=     -392.7343810031 steps=  656 RMS= 0.78658E-03 Markov E=    -402.3570192     t=   701550.8
Qu     174362 E=     -402.3570242135 steps=  628 RMS= 0.90662E-03 Markov E=    -402.3570192     t=   701552.9
Qu     174363 E=     -393.8270711109 steps=  693 RMS= 0.95548E-03 Markov E=    -402.3570242     t=   701555.2
Qu     174364 E=     -391.7007434452 steps=  590 RMS= 0.93868E-03 Markov E=    -402.3570242     t=   701557.1
Qu     174365 E=     3320.9563350074 steps=  771 RMS= 0.97512E-03 Markov E=    -402.3570242     t=   701559.8
Qu     174366 E=     -398.2138100532 steps=  524 RMS= 0.93531E-03 Markov E=    -402.3570242     t=   701561.4
Qu     174367 E=     -387.0568401382 steps=  770 RMS= 0.68389E-03 Markov E=    -402.3570242     t=   701564.0
Qu     174368 E=     -397.2298571369 steps=  524 RMS= 0.78568E-03 Markov E=    -402.3570242     t=   701565.7
Qu     174369 E=     -380.2082607094 steps=  653 RMS= 0.81687E-03 Markov E=    -402.3570242     t=   701567.9
Qu     174370 E=     -380.9804042198 steps=  734 RMS= 0.90866E-03 Markov E=    -402.3570242     t=   701570.4
Qu     174371 E=     -397.5931617406 steps=  562 RMS= 0.84638E-03 Markov E=    -402.3570242     t=   701572.2
Qu     174372 E=     -397.8127243093 steps=  754 RMS= 0.64843E-03 Markov E=    -402.3570242     t=   701574.8
Qu     174373 E=     3260.7622496513 steps= 1047 RMS= 0.75683E-03 Markov E=    -402.3570242     t=   701578.7
Qu     174374 E=     -402.3570239466 steps=  453 RMS= 0.91405E-03 Markov E=    -402.3570242     t=   701580.0
Qu     174375 E=     -397.5931776999 steps=  525 RMS= 0.86450E-03 Markov E=    -402.3570239     t=   701581.6
Qu     174376 E=     -402.3569621042 steps=  482 RMS= 0.99701E-03 Markov E=    -402.3570239     t=   701583.0
Qu     174377 E=     -402.3570071533 steps=  404 RMS= 0.99149E-03 Markov E=    -402.3569621     t=   701584.1
Qu     174378 E=     -384.2076930633 steps=  747 RMS= 0.81874E-03 Markov E=    -402.3570072     t=   701586.7
Qu     174379 E=     -395.1792937887 steps=  746 RMS= 0.81655E-03 Markov E=    -402.3570072     t=   701589.3
Qu     174380 E=     -387.5112265401 steps=  660 RMS= 0.98300E-03 Markov E=    -402.3570072     t=   701591.4
Qu     174381 E=     -402.3598374051 steps=  668 RMS= 0.78181E-03 Markov E=    -402.3570072     t=   701593.7
Qu     174382 E=     -401.5303271393 steps=  630 RMS= 0.97375E-03 Markov E=    -402.3598374     t=   701595.7
Qu     174383 E=     -399.7842867260 steps=  495 RMS= 0.90726E-03 Markov E=    -401.5303271     t=   701597.2
Qu     174384 E=     -379.0011318687 steps=  961 RMS= 0.76722E-03 Markov E=    -401.5303271     t=   701600.6
Qu     174385 E=     -402.3570205806 steps=  483 RMS= 0.83438E-03 Markov E=    -401.5303271     t=   701602.0
Qu     174386 E=     3335.5044686038 steps=  833 RMS= 0.92202E-03 Markov E=    -402.3570206     t=   701604.8
Qu     174387 E=     -401.6700466000 steps=  625 RMS= 0.69875E-03 Markov E=    -402.3570206     t=   701606.9
Qu     174388 E=     -383.5124155577 steps=  478 RMS= 0.92087E-03 Markov E=    -401.6700466     t=   701608.3
Qu     174389 E=     -399.9582761864 steps=  788 RMS= 0.93121E-03 Markov E=    -401.6700466     t=   701611.1
Qu     174390 E=     -387.7016747615 steps=  685 RMS= 0.89547E-03 Markov E=    -401.6700466     t=   701613.4
Qu     174391 E=     -390.8742569008 steps=  451 RMS= 0.97447E-03 Markov E=    -401.6700466     t=   701614.7
Qu     174392 E=     -398.4010751944 steps=  495 RMS= 0.82729E-03 Markov E=    -401.6700466     t=   701616.2
Qu     174393 E=     -401.5496380659 steps= 1005 RMS= 0.82680E-03 Markov E=    -401.6700466     t=   701620.0
Qu     174394 E=     -398.7575233863 steps=  879 RMS= 0.96883E-03 Markov E=    -401.5496381     t=   701623.1
Qu     174395 E=     -399.7212213645 steps=  521 RMS= 0.61712E-03 Markov E=    -401.5496381     t=   701624.7
Qu     174396 E=     -397.3614939806 steps=  702 RMS= 0.96152E-03 Markov E=    -401.5496381     t=   701627.1
Qu     174397 E=     -399.7212585001 steps=  646 RMS= 0.94334E-03 Markov E=    -401.5496381     t=   701629.3
Qu     174398 E=     -395.7974201053 steps=  789 RMS= 0.97976E-03 Markov E=    -399.7212585     t=   701632.1
Qu     174399 E=     -393.7308714219 steps=  715 RMS= 0.93734E-03 Markov E=    -399.7212585     t=   701634.6
Qu     174400 E=     -397.6875282754 steps=  511 RMS= 0.81862E-03 Markov E=    -399.7212585     t=   701636.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     174401 E=     -395.2149842322 steps=  878 RMS= 0.78534E-03 Markov E=    -399.7212585     t=   701639.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174402  did not converge
Qu     174402 E=  1804577.0045247590 steps=  235 RMS=  534.92     Markov E=    -399.7212585     t=   701640.6
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     174403 E=     -381.5195072881 steps=  675 RMS= 0.82316E-03 Markov E=    -399.7212585     t=   701642.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174404  did not converge
Qu     174404 E=     -402.3604159709 steps=  992 RMS= 0.36155E-02 Markov E=    -399.7212585     t=   701646.5
Qu     174405 E=     -402.3569525102 steps=  404 RMS= 0.96660E-03 Markov E=    -402.3604160     t=   701647.6
Qu     174406 E=     -402.3570234539 steps=  459 RMS= 0.99548E-03 Markov E=    -402.3569525     t=   701648.9
Qu     174407 E=     -402.3569732036 steps=  650 RMS= 0.67441E-03 Markov E=    -402.3570235     t=   701651.1
Qu     174408 E=     -400.2779966622 steps=  452 RMS= 0.76162E-03 Markov E=    -402.3569732     t=   701652.4
Qu     174409 E=     -402.3570155202 steps=  432 RMS= 0.99730E-03 Markov E=    -402.3569732     t=   701653.6
Qu     174410 E=     -402.3578518066 steps=  703 RMS= 0.97631E-03 Markov E=    -402.3570155     t=   701656.0
Qu     174411 E=     -377.2695793356 steps=  766 RMS= 0.67256E-03 Markov E=    -402.3578518     t=   701658.7
Qu     174412 E=     -402.3570095279 steps=  643 RMS= 0.72758E-03 Markov E=    -402.3578518     t=   701660.8
Qu     174413 E=     -402.3658589490 steps=  702 RMS= 0.95360E-03 Markov E=    -402.3570095     t=   701663.2
Qu     174414 E=     -402.3569949098 steps=  391 RMS= 0.96929E-03 Markov E=    -402.3658589     t=   701664.3
Qu     174415 E=     -386.6259638968 steps=  838 RMS= 0.85449E-03 Markov E=    -402.3569949     t=   701667.2
Qu     174416 E=     -394.2372543984 steps=  663 RMS= 0.67095E-03 Markov E=    -402.3569949     t=   701669.5
Qu     174417 E=     -402.2203183421 steps=  817 RMS= 0.76143E-03 Markov E=    -402.3569949     t=   701672.4
Qu     174418 E=     -402.7589777592 steps=  745 RMS= 0.95611E-03 Markov E=    -402.2203183     t=   701675.0
Qu     174419 E=     -402.7226637036 steps=  825 RMS= 0.64020E-03 Markov E=    -402.7589778     t=   701678.0
Qu     174420 E=     -402.7225964709 steps=  351 RMS= 0.90593E-03 Markov E=    -402.7226637     t=   701678.9
Qu     174421 E=     -402.7226798565 steps=  861 RMS= 0.64321E-03 Markov E=    -402.7225965     t=   701682.1
Qu     174422 E=     -401.2478237030 steps=  775 RMS= 0.90968E-03 Markov E=    -402.7226799     t=   701684.8
Qu     174423 E=     -402.7226516424 steps=  746 RMS= 0.89769E-03 Markov E=    -402.7226799     t=   701687.4
Qu     174424 E=     -402.3569903128 steps=  569 RMS= 0.94457E-03 Markov E=    -402.7226516     t=   701689.2
Qu     174425 E=     -390.2684304612 steps=  802 RMS= 0.90508E-03 Markov E=    -402.3569903     t=   701692.1
Qu     174426 E=     -382.0732178186 steps=  455 RMS= 0.85878E-03 Markov E=    -402.3569903     t=   701693.4
Qu     174427 E=     -401.6700503690 steps=  458 RMS= 0.97235E-03 Markov E=    -402.3569903     t=   701694.7
Qu     174428 E=     -387.7590133331 steps=  862 RMS= 0.95475E-03 Markov E=    -402.3569903     t=   701697.8
Qu     174429 E=     -402.3570181236 steps=  482 RMS= 0.81535E-03 Markov E=    -402.3569903     t=   701699.2
Qu     174430 E=     -402.3570322463 steps=  498 RMS= 0.61523E-03 Markov E=    -402.3570181     t=   701700.7
Qu     174431 E=     -399.6169342606 steps=  456 RMS= 0.91217E-03 Markov E=    -402.3570322     t=   701702.0
Qu     174432 E=     -402.3569862434 steps=  396 RMS= 0.86491E-03 Markov E=    -402.3570322     t=   701703.1
Qu     174433 E=     -401.5496014537 steps=  466 RMS= 0.95366E-03 Markov E=    -402.3569862     t=   701704.5
Qu     174434 E=     -401.6728177101 steps=  647 RMS= 0.91350E-03 Markov E=    -401.5496015     t=   701706.6
Qu     174435 E=     -389.6387681758 steps=  496 RMS= 0.91226E-03 Markov E=    -401.6728177     t=   701708.1
Qu     174436 E=     -397.5703232721 steps=  750 RMS= 0.95021E-03 Markov E=    -401.6728177     t=   701710.8
Qu     174437 E=     -379.9930180689 steps=  547 RMS= 0.79427E-03 Markov E=    -401.6728177     t=   701712.5
Qu     174438 E=     -401.3115992124 steps=  457 RMS= 0.98348E-03 Markov E=    -401.6728177     t=   701713.8
Qu     174439 E=     -382.5559279204 steps=  562 RMS= 0.93661E-03 Markov E=    -401.3115992     t=   701715.5
Qu     174440 E=     -379.1017479221 steps=  795 RMS= 0.79523E-03 Markov E=    -401.3115992     t=   701718.2
Qu     174441 E=     -389.2625436709 steps=  488 RMS= 0.86179E-03 Markov E=    -401.3115992     t=   701719.6
Qu     174442 E=     -401.3115737154 steps=  398 RMS= 0.88366E-03 Markov E=    -401.3115992     t=   701720.7
Qu     174443 E=     -398.9137534188 steps=  581 RMS= 0.75128E-03 Markov E=    -401.3115737     t=   701722.6
Qu     174444 E=     -401.3115739427 steps=  440 RMS= 0.95021E-03 Markov E=    -401.3115737     t=   701723.8
Qu     174445 E=     -401.1820568644 steps=  484 RMS= 0.90099E-03 Markov E=    -401.3115739     t=   701725.3
Qu     174446 E=     -393.9825514462 steps=  735 RMS= 0.81251E-03 Markov E=    -401.1820569     t=   701727.8
Qu     174447 E=     -401.3115897236 steps=  497 RMS= 0.94634E-03 Markov E=    -401.1820569     t=   701729.3
Qu     174448 E=     -375.5681410556 steps=  707 RMS= 0.84062E-03 Markov E=    -401.3115897     t=   701731.6
Qu     174449 E=     -401.3115961759 steps=  621 RMS= 0.90947E-03 Markov E=    -401.3115897     t=   701733.7
Qu     174450 E=     -401.3115971376 steps=  398 RMS= 0.77305E-03 Markov E=    -401.3115962     t=   701734.8
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     174451 E=     -379.7432096180 steps=  719 RMS= 0.88270E-03 Markov E=    -401.3115971     t=   701737.1
Qu     174452 E=     -401.3115949976 steps=  440 RMS= 0.98928E-03 Markov E=    -401.3115971     t=   701738.4
Qu     174453 E=     -381.2361034493 steps=  958 RMS= 0.99767E-03 Markov E=    -401.3115950     t=   701741.7
Qu     174454 E=     -377.6665743926 steps= 1076 RMS= 0.90077E-03 Markov E=    -401.3115950     t=   701745.8
Qu     174455 E=     -397.9314318676 steps=  474 RMS= 0.92457E-03 Markov E=    -401.3115950     t=   701747.2
Qu     174456 E=     -383.5681940009 steps=  599 RMS= 0.68155E-03 Markov E=    -401.3115950     t=   701749.1
Qu     174457 E=     -386.7387031538 steps=  764 RMS= 0.96054E-03 Markov E=    -401.3115950     t=   701751.8
Qu     174458 E=     -383.5301847086 steps=  631 RMS= 0.89517E-03 Markov E=    -401.3115950     t=   701753.8
Qu     174459 E=     -397.9314232576 steps=  455 RMS= 0.66226E-03 Markov E=    -401.3115950     t=   701755.2
Qu     174460 E=     -383.8280996307 steps=  572 RMS= 0.87637E-03 Markov E=    -401.3115950     t=   701757.0
Qu     174461 E=     -389.9478401302 steps=  702 RMS= 0.99052E-03 Markov E=    -401.3115950     t=   701759.4
Qu     174462 E=     -394.6951655996 steps=  502 RMS= 0.97360E-03 Markov E=    -401.3115950     t=   701760.9
Qu     174463 E=     -401.1942734805 steps=  628 RMS= 0.99279E-03 Markov E=    -401.3115950     t=   701763.0
Qu     174464 E=     -379.5700082634 steps=  714 RMS= 0.42023E-03 Markov E=    -401.1942735     t=   701765.4
Qu     174465 E=     2087.8257989539 steps=  625 RMS= 0.98902E-03 Markov E=    -401.1942735     t=   701767.4
Qu     174466 E=     -398.3587705975 steps=  734 RMS= 0.89007E-03 Markov E=    -401.1942735     t=   701770.0
Qu     174467 E=     -401.3115747909 steps=  426 RMS= 0.89944E-03 Markov E=    -401.1942735     t=   701771.2
Qu     174468 E=     -368.6635507605 steps=  774 RMS= 0.98231E-03 Markov E=    -401.3115748     t=   701773.9
Qu     174469 E=     -387.0270548325 steps=  650 RMS= 0.87436E-03 Markov E=    -401.3115748     t=   701776.1
Qu     174470 E=     -401.1820745988 steps=  490 RMS= 0.98424E-03 Markov E=    -401.3115748     t=   701777.6
Qu     174471 E=     -401.3115957927 steps=  459 RMS= 0.71940E-03 Markov E=    -401.1820746     t=   701778.9
Qu     174472 E=     -380.9006114627 steps=  694 RMS= 0.97329E-03 Markov E=    -401.3115958     t=   701781.2
Qu     174473 E=     -387.9321558072 steps=  476 RMS= 0.92923E-03 Markov E=    -401.3115958     t=   701782.6
Qu     174474 E=     -401.3115989774 steps=  657 RMS= 0.64642E-03 Markov E=    -401.3115958     t=   701784.8
Qu     174475 E=     -382.7458838758 steps=  786 RMS= 0.72711E-03 Markov E=    -401.3115990     t=   701787.7
Qu     174476 E=     -399.4428894750 steps=  741 RMS= 0.79461E-03 Markov E=    -401.3115990     t=   701790.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174477  did not converge
Qu     174477 E=     -378.5323389006 steps=  996 RMS= 0.36753E-01 Markov E=    -401.3115990     t=   701794.0
Qu     174478 E=     -401.3115616903 steps=  499 RMS= 0.95520E-03 Markov E=    -401.3115990     t=   701795.6
Qu     174479 E=     -401.3118692377 steps=  746 RMS= 0.63645E-03 Markov E=    -401.3115617     t=   701798.2
Qu     174480 E=     -401.3115841433 steps=  516 RMS= 0.90538E-03 Markov E=    -401.3118692     t=   701799.8
Qu     174481 E=     -401.3115510015 steps=  374 RMS= 0.99173E-03 Markov E=    -401.3115841     t=   701800.8
Qu     174482 E=     -381.4030719251 steps=  885 RMS= 0.57562E-03 Markov E=    -401.3115510     t=   701803.9
Qu     174483 E=     -362.8955979176 steps=  800 RMS= 0.99145E-03 Markov E=    -401.3115510     t=   701806.8
Qu     174484 E=     -401.3115913323 steps=  451 RMS= 0.80591E-03 Markov E=    -401.3115510     t=   701808.1
Qu     174485 E=     -378.4537147651 steps=  950 RMS= 0.74378E-03 Markov E=    -401.3115913     t=   701811.5
Qu     174486 E=     -387.2743279592 steps=  699 RMS= 0.87443E-03 Markov E=    -401.3115913     t=   701813.9
Qu     174487 E=     -396.1939922974 steps=  465 RMS= 0.89208E-03 Markov E=    -401.3115913     t=   701815.3
Qu     174488 E=     -399.3013865382 steps=  490 RMS= 0.90901E-03 Markov E=    -401.3115913     t=   701816.8
Qu     174489 E=     -396.3582532901 steps=  389 RMS= 0.97604E-03 Markov E=    -401.3115913     t=   701817.8
Qu     174490 E=     -401.3115714571 steps=  376 RMS= 0.92713E-03 Markov E=    -401.3115913     t=   701818.8
Qu     174491 E=     -382.5198684998 steps=  516 RMS= 0.98971E-03 Markov E=    -401.3115715     t=   701820.4
Qu     174492 E=     -399.4421231198 steps=  512 RMS= 0.99773E-03 Markov E=    -401.3115715     t=   701821.9
WARNING - Quench  174493  did not converge
Qu     174493 E=   418161.7050841636 steps=10000 RMS= 0.31544     Markov E=    -399.4421231     t=   701867.4
Qu     174494 E=     -378.5242195850 steps=  690 RMS= 0.74156E-03 Markov E=    -399.4421231     t=   701869.8
Qu     174495 E=     -401.1593043214 steps=  352 RMS= 0.97983E-03 Markov E=    -399.4421231     t=   701870.7
Qu     174496 E=     -399.4421338113 steps=  470 RMS= 0.88031E-03 Markov E=    -401.1593043     t=   701872.1
Qu     174497 E=     -382.4923391261 steps=  927 RMS= 0.99671E-03 Markov E=    -401.1593043     t=   701875.5
Qu     174498 E=     -399.6631642297 steps=  581 RMS= 0.85769E-03 Markov E=    -401.1593043     t=   701877.4
Qu     174499 E=     -388.1671987852 steps=  740 RMS= 0.90818E-03 Markov E=    -399.6631642     t=   701879.9
Qu     174500 E=     -399.2228928951 steps=  608 RMS= 0.92657E-03 Markov E=    -399.6631642     t=   701881.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     174501 E=     -383.1179782872 steps=  542 RMS= 0.77979E-03 Markov E=    -399.2228929     t=   701883.6
Qu     174502 E=     2107.1269609843 steps=  691 RMS= 0.92110E-03 Markov E=    -399.2228929     t=   701886.0
Qu     174503 E=     -399.1647661632 steps=  472 RMS= 0.95152E-03 Markov E=    -399.2228929     t=   701887.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174504  did not converge
Qu     174504 E=     -382.9261024747 steps=  996 RMS= 0.49280E-02 Markov E=    -399.1647662     t=   701890.9
Qu     174505 E=     -389.2583114623 steps=  978 RMS= 0.83652E-03 Markov E=    -399.1647662     t=   701894.6
Qu     174506 E=     -399.1647845568 steps=  519 RMS= 0.89181E-03 Markov E=    -399.1647662     t=   701896.2
Qu     174507 E=     -380.5571397226 steps=  807 RMS= 0.93326E-03 Markov E=    -399.1647846     t=   701899.0
WARNING - Quench  174508  did not converge
Qu     174508 E=   921248.8788963053 steps=10000 RMS= 0.24389     Markov E=    -399.1647846     t=   701944.5
Qu     174509 E=     -371.9448321957 steps=  722 RMS= 0.97099E-03 Markov E=    -399.1647846     t=   701946.9
Qu     174510 E=     -396.7821514288 steps=  510 RMS= 0.88236E-03 Markov E=    -399.1647846     t=   701948.5
Qu     174511 E=     -399.1647395669 steps=  447 RMS= 0.82508E-03 Markov E=    -399.1647846     t=   701949.8
Qu     174512 E=     -396.7999893003 steps=  654 RMS= 0.97797E-03 Markov E=    -399.1647396     t=   701951.9
Qu     174513 E=     -389.5020422317 steps=  608 RMS= 0.80945E-03 Markov E=    -399.1647396     t=   701953.9
Qu     174514 E=     -398.8014057629 steps= 1056 RMS= 0.74172E-03 Markov E=    -399.1647396     t=   701957.8
Qu     174515 E=     -394.5103716754 steps=  427 RMS= 0.76237E-03 Markov E=    -398.8014058     t=   701959.1
Qu     174516 E=     -398.7415671877 steps=  610 RMS= 0.88202E-03 Markov E=    -398.8014058     t=   701961.0
Qu     174517 E=     -375.3463115115 steps=  784 RMS= 0.85639E-03 Markov E=    -398.7415672     t=   701963.8
Qu     174518 E=     -398.8013473787 steps=  625 RMS= 0.98568E-03 Markov E=    -398.7415672     t=   701965.8
Qu     174519 E=     -383.3773256615 steps=  516 RMS= 0.99960E-03 Markov E=    -398.8013474     t=   701967.3
Qu     174520 E=     -398.4389921771 steps=  691 RMS= 0.78622E-03 Markov E=    -398.8013474     t=   701969.6
Qu     174521 E=     -386.8750642058 steps=  622 RMS= 0.93243E-03 Markov E=    -398.4389922     t=   701971.6
Qu     174522 E=     -398.9103407489 steps=  589 RMS= 0.99899E-03 Markov E=    -398.4389922     t=   701973.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174523  did not converge
Qu     174523 E=     -363.9219313733 steps=  997 RMS= 0.45520E-02 Markov E=    -398.9103407     t=   701977.2
Qu     174524 E=     -362.7629931985 steps=  728 RMS= 0.99549E-03 Markov E=    -398.9103407     t=   701979.7
Qu     174525 E=     -398.5348133243 steps=  804 RMS= 0.80608E-03 Markov E=    -398.9103407     t=   701982.5
Qu     174526 E=     -398.9102613653 steps=  365 RMS= 0.92154E-03 Markov E=    -398.9103407     t=   701983.5
Qu     174527 E=     -380.6322095565 steps=  777 RMS= 0.87696E-03 Markov E=    -398.9102614     t=   701986.0
Qu     174528 E=     -398.7620906658 steps=  647 RMS= 0.70265E-03 Markov E=    -398.9102614     t=   701988.2
Qu     174529 E=     -398.9144241098 steps=  579 RMS= 0.84638E-03 Markov E=    -398.7620907     t=   701990.0
Qu     174530 E=     -385.4245284784 steps=  896 RMS= 0.88462E-03 Markov E=    -398.9144241     t=   701993.2
Qu     174531 E=     -391.3266035239 steps=  743 RMS= 0.93761E-03 Markov E=    -398.9144241     t=   701995.8
Qu     174532 E=     -381.2111737470 steps= 1377 RMS= 0.88670E-03 Markov E=    -398.9144241     t=   702000.8
Qu     174533 E=     -398.9103237948 steps=  589 RMS= 0.85834E-03 Markov E=    -398.9144241     t=   702002.7
Qu     174534 E=     -397.9844451178 steps=  743 RMS= 0.87865E-03 Markov E=    -398.9103238     t=   702005.3
Qu     174535 E=     -396.9286975972 steps=  858 RMS= 0.88719E-03 Markov E=    -397.9844451     t=   702008.3
Qu     174536 E=     -397.2046160924 steps=  704 RMS= 0.96470E-03 Markov E=    -396.9286976     t=   702010.7
Qu     174537 E=     -386.2139593241 steps=  527 RMS= 0.99864E-03 Markov E=    -397.2046161     t=   702012.3
Qu     174538 E=     -376.7683255326 steps=  853 RMS= 0.90390E-03 Markov E=    -397.2046161     t=   702015.3
Qu     174539 E=     -395.1405003751 steps=  574 RMS= 0.92975E-03 Markov E=    -397.2046161     t=   702017.2
Qu     174540 E=     -397.6505274777 steps=  588 RMS= 0.94860E-03 Markov E=    -397.2046161     t=   702019.0
Qu     174541 E=     -386.0432998255 steps=  665 RMS= 0.75098E-03 Markov E=    -397.6505275     t=   702021.2
Qu     174542 E=     -386.7201929062 steps=  764 RMS= 0.93871E-03 Markov E=    -397.6505275     t=   702023.8
Qu     174543 E=     -394.7704432614 steps=  492 RMS= 0.93298E-03 Markov E=    -397.6505275     t=   702025.3
Qu     174544 E=     -375.2404951295 steps=  713 RMS= 0.71550E-03 Markov E=    -397.6505275     t=   702027.5
Qu     174545 E=     -396.8932681803 steps=  622 RMS= 0.93137E-03 Markov E=    -397.6505275     t=   702029.5
Qu     174546 E=     -399.1647790104 steps=  488 RMS= 0.98773E-03 Markov E=    -397.6505275     t=   702031.0
Qu     174547 E=     -393.6869813116 steps=  865 RMS= 0.95534E-03 Markov E=    -399.1647790     t=   702034.0
Qu     174548 E=     -386.8484158360 steps=  962 RMS= 0.97062E-03 Markov E=    -399.1647790     t=   702037.5
Qu     174549 E=     -389.4966999266 steps=  754 RMS= 0.77899E-03 Markov E=    -399.1647790     t=   702040.1
Qu     174550 E=     -382.9541068681 steps=  706 RMS= 0.96727E-03 Markov E=    -399.1647790     t=   702042.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     174551 E=     -370.7131198992 steps=  790 RMS= 0.92842E-03 Markov E=    -399.1647790     t=   702045.2
Qu     174552 E=     -396.2542475011 steps=  439 RMS= 0.85727E-03 Markov E=    -399.1647790     t=   702046.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174553  did not converge
Qu     174553 E=     -392.7787644206 steps=  994 RMS= 0.54153     Markov E=    -399.1647790     t=   702050.2
Qu     174554 E=     -392.2246992416 steps=  905 RMS= 0.97921E-03 Markov E=    -399.1647790     t=   702053.5
Qu     174555 E=     2097.8244784385 steps=  583 RMS= 0.95183E-03 Markov E=    -399.1647790     t=   702055.4
Qu     174556 E=     -382.9878209289 steps=  497 RMS= 0.99356E-03 Markov E=    -399.1647790     t=   702056.8
Qu     174557 E=     -372.8861140649 steps=  870 RMS= 0.86610E-03 Markov E=    -399.1647790     t=   702059.9
Qu     174558 E=     -398.2577607817 steps=  690 RMS= 0.81630E-03 Markov E=    -399.1647790     t=   702062.2
Qu     174559 E=     -398.8013658761 steps=  834 RMS= 0.98752E-03 Markov E=    -399.1647790     t=   702065.2
Qu     174560 E=     -380.2696879638 steps=  817 RMS= 0.42024E-03 Markov E=    -398.8013659     t=   702068.1
Qu     174561 E=     -393.0191298488 steps=  617 RMS= 0.93415E-03 Markov E=    -398.8013659     t=   702070.1
Qu     174562 E=     -398.8013860520 steps=  405 RMS= 0.89180E-03 Markov E=    -398.8013659     t=   702071.2
Qu     174563 E=     -395.8549238356 steps=  594 RMS= 0.84230E-03 Markov E=    -398.8013861     t=   702073.2
Qu     174564 E=     -390.4332311520 steps=  609 RMS= 0.95276E-03 Markov E=    -398.8013861     t=   702075.2
Qu     174565 E=     -389.9623356432 steps=  504 RMS= 0.79029E-03 Markov E=    -398.8013861     t=   702076.8
Qu     174566 E=     -398.8013388543 steps=  628 RMS= 0.81730E-03 Markov E=    -398.8013861     t=   702078.9
Qu     174567 E=     -380.2613279930 steps=  756 RMS= 0.43842E-03 Markov E=    -398.8013389     t=   702081.5
Qu     174568 E=     -398.7620739771 steps=  569 RMS= 0.84046E-03 Markov E=    -398.8013389     t=   702083.3
Qu     174569 E=     -398.7620400366 steps=  381 RMS= 0.95179E-03 Markov E=    -398.7620740     t=   702084.4
Qu     174570 E=     -378.8135491710 steps=  752 RMS= 0.64429E-03 Markov E=    -398.7620400     t=   702086.8
Qu     174571 E=     -396.3017439578 steps=  635 RMS= 0.91904E-03 Markov E=    -398.7620400     t=   702088.9
Qu     174572 E=     -380.7051443461 steps=  540 RMS= 0.93551E-03 Markov E=    -398.7620400     t=   702090.6
Qu     174573 E=     -385.3713021670 steps=  752 RMS= 0.90673E-03 Markov E=    -398.7620400     t=   702093.2
Qu     174574 E=     -379.7304069371 steps=  801 RMS= 0.97196E-03 Markov E=    -398.7620400     t=   702096.1
Qu     174575 E=     -381.6987999686 steps=  977 RMS= 0.89271E-03 Markov E=    -398.7620400     t=   702099.5
Qu     174576 E=     -398.7620810886 steps=  609 RMS= 0.97207E-03 Markov E=    -398.7620400     t=   702101.5
Qu     174577 E=     -398.7620808965 steps=  508 RMS= 0.90611E-03 Markov E=    -398.7620811     t=   702103.0
Qu     174578 E=     -386.2088545058 steps=  940 RMS= 0.60911E-03 Markov E=    -398.7620809     t=   702106.3
Qu     174579 E=     -396.8932293413 steps=  661 RMS= 0.91505E-03 Markov E=    -398.7620809     t=   702108.6
Qu     174580 E=     -390.7015693765 steps=  700 RMS= 0.90121E-03 Markov E=    -396.8932293     t=   702111.0
Qu     174581 E=     -396.9736910176 steps=  694 RMS= 0.73332E-03 Markov E=    -396.8932293     t=   702113.4
Qu     174582 E=     -396.9737121628 steps=  565 RMS= 0.72800E-03 Markov E=    -396.9736910     t=   702115.2
Qu     174583 E=     -393.1207355632 steps=  437 RMS= 0.91281E-03 Markov E=    -396.9737122     t=   702116.5
Qu     174584 E=     -392.1846582182 steps=  639 RMS= 0.69374E-03 Markov E=    -396.9737122     t=   702118.6
Qu     174585 E=     -385.3726100634 steps=  762 RMS= 0.86855E-03 Markov E=    -396.9737122     t=   702121.1
Qu     174586 E=     -395.8849241750 steps=  587 RMS= 0.91685E-03 Markov E=    -396.9737122     t=   702123.0
Qu     174587 E=     2981.5430868500 steps=  691 RMS= 0.73081E-03 Markov E=    -395.8849242     t=   702125.4
Qu     174588 E=     -392.6461065700 steps=  649 RMS= 0.77502E-03 Markov E=    -395.8849242     t=   702127.5
Qu     174589 E=     -377.8280289518 steps=  672 RMS= 0.84286E-03 Markov E=    -395.8849242     t=   702129.7
Qu     174590 E=     -377.3362504368 steps=  765 RMS= 0.80853E-03 Markov E=    -395.8849242     t=   702132.3
Qu     174591 E=     -372.4907210761 steps=  740 RMS= 0.93194E-03 Markov E=    -395.8849242     t=   702134.8
Qu     174592 E=     -379.8525991422 steps=  533 RMS= 0.87168E-03 Markov E=    -395.8849242     t=   702136.5
Qu     174593 E=     -396.9734192379 steps=  506 RMS= 0.95642E-03 Markov E=    -395.8849242     t=   702138.0
Qu     174594 E=     -372.0345061788 steps=  821 RMS= 0.75698E-03 Markov E=    -396.9734192     t=   702140.9
Qu     174595 E=     -385.1188865690 steps=  723 RMS= 0.92950E-03 Markov E=    -396.9734192     t=   702143.4
Qu     174596 E=     -396.9735770968 steps=  878 RMS= 0.86580E-03 Markov E=    -396.9734192     t=   702146.6
Qu     174597 E=     -381.9405131335 steps=  971 RMS= 0.82036E-03 Markov E=    -396.9735771     t=   702150.1
Qu     174598 E=     -394.4854701311 steps=  714 RMS= 0.77843E-03 Markov E=    -396.9735771     t=   702152.6
Qu     174599 E=     -366.4473160734 steps=  540 RMS= 0.91441E-03 Markov E=    -396.9735771     t=   702154.2
Qu     174600 E=     -381.8820435018 steps=  493 RMS= 0.94969E-03 Markov E=    -396.9735771     t=   702155.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     174601 E=     -378.3280136771 steps=  680 RMS= 0.52845E-03 Markov E=    -396.9735771     t=   702158.0
Qu     174602 E=     -382.7668085843 steps=  929 RMS= 0.82028E-03 Markov E=    -396.9735771     t=   702161.4
Qu     174603 E=     -389.0306039152 steps=  552 RMS= 0.75744E-03 Markov E=    -396.9735771     t=   702163.2
Qu     174604 E=     -381.0505532125 steps=  879 RMS= 0.88125E-03 Markov E=    -396.9735771     t=   702166.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174605  did not converge
Qu     174605 E=     -376.0931083482 steps=  989 RMS= 0.50865E-01 Markov E=    -396.9735771     t=   702169.8
Qu     174606 E=     -395.4187883086 steps=  490 RMS= 0.82117E-03 Markov E=    -396.9735771     t=   702171.3
Qu     174607 E=     -395.4187725506 steps=  481 RMS= 0.97217E-03 Markov E=    -395.4187883     t=   702172.7
Qu     174608 E=     -395.7084561077 steps=  540 RMS= 0.85796E-03 Markov E=    -395.4187726     t=   702174.4
Qu     174609 E=     -383.7906860553 steps=  475 RMS= 0.84024E-03 Markov E=    -395.7084561     t=   702175.7
Qu     174610 E=     -370.0897716351 steps=  576 RMS= 0.99385E-03 Markov E=    -395.7084561     t=   702177.5
Qu     174611 E=     -383.7147705572 steps=  967 RMS= 0.83649E-03 Markov E=    -395.7084561     t=   702181.0
Qu     174612 E=     -392.5676930837 steps=  767 RMS= 0.71133E-03 Markov E=    -395.7084561     t=   702183.6
Qu     174613 E=     -395.3231207047 steps=  571 RMS= 0.95203E-03 Markov E=    -395.7084561     t=   702185.4
Qu     174614 E=     -382.5544776481 steps=  490 RMS= 0.95420E-03 Markov E=    -395.3231207     t=   702186.8
Qu     174615 E=     -392.8839679291 steps=  416 RMS= 0.84861E-03 Markov E=    -395.3231207     t=   702188.0
Qu     174616 E=     -359.5621640106 steps=  856 RMS= 0.92679E-03 Markov E=    -395.3231207     t=   702191.0
Qu     174617 E=     -379.1739751762 steps= 1057 RMS= 0.46333E-03 Markov E=    -395.3231207     t=   702194.9
Qu     174618 E=     -392.1432461068 steps=  755 RMS= 0.90691E-03 Markov E=    -395.3231207     t=   702197.6
Qu     174619 E=     -390.7832500670 steps=  656 RMS= 0.76683E-03 Markov E=    -395.3231207     t=   702199.7
Qu     174620 E=     -396.7777473712 steps=  707 RMS= 0.80131E-03 Markov E=    -395.3231207     t=   702202.2
Qu     174621 E=     -385.3156987311 steps=  571 RMS= 0.98105E-03 Markov E=    -396.7777474     t=   702204.0
WARNING - Quench  174622  did not converge
Qu     174622 E=  1005824.0168551820 steps=10000 RMS= 0.42220     Markov E=    -396.7777474     t=   702248.8
Qu     174623 E=     -397.1485899188 steps=  651 RMS= 0.91090E-03 Markov E=    -396.7777474     t=   702251.0
Qu     174624 E=     -392.1557405220 steps=  767 RMS= 0.78055E-03 Markov E=    -397.1485899     t=   702253.7
Qu     174625 E=     -376.1090718615 steps=  701 RMS= 0.98510E-03 Markov E=    -397.1485899     t=   702256.0
Qu     174626 E=     -386.9883045527 steps=  494 RMS= 0.92194E-03 Markov E=    -397.1485899     t=   702257.5
Qu     174627 E=     -397.1486956824 steps=  649 RMS= 0.88730E-03 Markov E=    -397.1485899     t=   702259.7
Qu     174628 E=     -397.3242402792 steps=  484 RMS= 0.97516E-03 Markov E=    -397.1486957     t=   702261.1
Qu     174629 E=     -397.7584859350 steps=  484 RMS= 0.87986E-03 Markov E=    -397.3242403     t=   702262.5
Qu     174630 E=     -367.9475248872 steps=  757 RMS= 0.99724E-03 Markov E=    -397.7584859     t=   702265.2
Qu     174631 E=     -397.7574894863 steps=  419 RMS= 0.77101E-03 Markov E=    -397.7584859     t=   702266.3
Qu     174632 E=     -398.8435377391 steps=  748 RMS= 0.87523E-03 Markov E=    -397.7574895     t=   702268.9
Qu     174633 E=     -391.3934368902 steps=  690 RMS= 0.69610E-03 Markov E=    -398.8435377     t=   702271.1
Qu     174634 E=     -398.8305339287 steps=  975 RMS= 0.82099E-03 Markov E=    -398.8435377     t=   702274.7
Qu     174635 E=     -396.7663646609 steps=  440 RMS= 0.92126E-03 Markov E=    -398.8305339     t=   702276.0
Qu     174636 E=     -388.5875029834 steps=  827 RMS= 0.96482E-03 Markov E=    -398.8305339     t=   702278.9
Qu     174637 E=     -391.4110936832 steps=  479 RMS= 0.92130E-03 Markov E=    -398.8305339     t=   702280.4
Qu     174638 E=     -391.4270306971 steps=  804 RMS= 0.79606E-03 Markov E=    -398.8305339     t=   702283.1
Qu     174639 E=     -398.8301957777 steps=  384 RMS= 0.62462E-03 Markov E=    -398.8305339     t=   702284.2
Qu     174640 E=     -389.1735707928 steps=  691 RMS= 0.80676E-03 Markov E=    -398.8301958     t=   702286.4
Qu     174641 E=     -375.9219866601 steps=  766 RMS= 0.95266E-03 Markov E=    -398.8301958     t=   702289.1
Qu     174642 E=     -398.8301429268 steps=  559 RMS= 0.94938E-03 Markov E=    -398.8301958     t=   702290.9
Qu     174643 E=     -384.2683172634 steps= 1060 RMS= 0.47372E-03 Markov E=    -398.8301429     t=   702294.9
Qu     174644 E=     -397.4967582657 steps=  895 RMS= 0.96469E-03 Markov E=    -398.8301429     t=   702298.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174645  did not converge
Qu     174645 E=   604258.6583562850 steps=  325 RMS=  21057.     Markov E=    -398.8301429     t=   702299.4
TRP   4 in SEG  1 has failed the amide bond check with angle78.641 IICD=    30
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174646  did not converge
Qu     174646 E=     -396.6075616961 steps=  990 RMS= 0.11011     Markov E=    -398.8301429     t=   702303.2
Qu     174647 E=     -396.6406308925 steps=  798 RMS= 0.83080E-03 Markov E=    -398.8301429     t=   702306.0
Qu     174648 E=     -398.8303005311 steps=  468 RMS= 0.85693E-03 Markov E=    -398.8301429     t=   702307.3
Qu     174649 E=     -390.0140385423 steps=  679 RMS= 0.88455E-03 Markov E=    -398.8303005     t=   702309.6
Qu     174650 E=     -396.7284780379 steps=  816 RMS= 0.62341E-03 Markov E=    -398.8303005     t=   702312.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     174651 E=     -398.8303036285 steps=  508 RMS= 0.89940E-03 Markov E=    -398.8303005     t=   702314.0
Qu     174652 E=     -398.8303288571 steps=  523 RMS= 0.99000E-03 Markov E=    -398.8303036     t=   702315.7
Qu     174653 E=     -397.7584165986 steps=  741 RMS= 0.96542E-03 Markov E=    -398.8303289     t=   702318.2
Qu     174654 E=     -398.8302358640 steps=  412 RMS= 0.94167E-03 Markov E=    -398.8303289     t=   702319.4
Qu     174655 E=     -398.8327079075 steps=  754 RMS= 0.80308E-03 Markov E=    -398.8302359     t=   702322.0
Qu     174656 E=     -398.8303108470 steps=  488 RMS= 0.60469E-03 Markov E=    -398.8327079     t=   702323.4
Qu     174657 E=     -398.8303058484 steps=  497 RMS= 0.85593E-03 Markov E=    -398.8303108     t=   702324.9
Qu     174658 E=     -392.2721212103 steps=  530 RMS= 0.95838E-03 Markov E=    -398.8303058     t=   702326.6
Qu     174659 E=     -390.5106863172 steps=  690 RMS= 0.90507E-03 Markov E=    -398.8303058     t=   702328.8
Qu     174660 E=     -393.4977743911 steps=  850 RMS= 0.74355E-03 Markov E=    -398.8303058     t=   702331.9
Qu     174661 E=     -397.7588594897 steps=  774 RMS= 0.98701E-03 Markov E=    -398.8303058     t=   702334.6
Qu     174662 E=     -385.5622436091 steps=  827 RMS= 0.80010E-03 Markov E=    -398.8303058     t=   702337.5
Qu     174663 E=     -392.9345474391 steps=  665 RMS= 0.82513E-03 Markov E=    -398.8303058     t=   702339.8
Qu     174664 E=     -393.1036489464 steps=  900 RMS= 0.76403E-03 Markov E=    -398.8303058     t=   702343.0
Qu     174665 E=     -398.8305901258 steps=  541 RMS= 0.99279E-03 Markov E=    -398.8303058     t=   702344.6
Qu     174666 E=     -396.7283912071 steps=  492 RMS= 0.92956E-03 Markov E=    -398.8305901     t=   702346.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174667  did not converge
Qu     174667 E=     -398.8277511178 steps=  991 RMS= 0.77946E-02 Markov E=    -398.8305901     t=   702350.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174668  did not converge
Qu     174668 E=   418363.1575401870 steps= 6524 RMS= 0.39239E-02 Markov E=    -398.8277511     t=   702379.6
Qu     174669 E=     -387.0955899311 steps=  586 RMS= 0.92607E-03 Markov E=    -398.8277511     t=   702381.4
Qu     174670 E=     -396.7284205780 steps=  526 RMS= 0.98363E-03 Markov E=    -398.8277511     t=   702383.0
Qu     174671 E=     -394.9190267962 steps=  532 RMS= 0.76957E-03 Markov E=    -396.7284206     t=   702384.7
Qu     174672 E=     -394.3729499408 steps=  617 RMS= 0.90571E-03 Markov E=    -396.7284206     t=   702386.7
Qu     174673 E=     -381.5570682919 steps= 1147 RMS= 0.98392E-03 Markov E=    -394.3729499     t=   702390.8
Qu     174674 E=     -394.3729470670 steps=  472 RMS= 0.79828E-03 Markov E=    -394.3729499     t=   702392.1
Qu     174675 E=     -381.0744110069 steps=  773 RMS= 0.88228E-03 Markov E=    -394.3729471     t=   702394.8
Qu     174676 E=     -390.1944038503 steps=  767 RMS= 0.74449E-03 Markov E=    -394.3729471     t=   702397.5
WARNING - Quench  174677  did not converge
Qu     174677 E=  1010188.9535417090 steps=10000 RMS=  2.1279     Markov E=    -394.3729471     t=   702442.7
Qu     174678 E=     -390.1447747705 steps=  606 RMS= 0.97515E-03 Markov E=    -394.3729471     t=   702444.6
Qu     174679 E=     -389.0094791090 steps=  518 RMS= 0.99653E-03 Markov E=    -394.3729471     t=   702446.2
Qu     174680 E=     -390.5914572988 steps=  595 RMS= 0.92341E-03 Markov E=    -394.3729471     t=   702448.1
Qu     174681 E=     -389.7652013712 steps=  967 RMS= 0.84175E-03 Markov E=    -394.3729471     t=   702451.6
Qu     174682 E=     -394.3728582901 steps=  436 RMS= 0.85960E-03 Markov E=    -394.3729471     t=   702452.8
Qu     174683 E=     -392.5824084898 steps=  693 RMS= 0.93074E-03 Markov E=    -394.3728583     t=   702455.1
Qu     174684 E=     -392.9958328506 steps=  851 RMS= 0.97720E-03 Markov E=    -394.3728583     t=   702458.1
Qu     174685 E=     -383.8567700224 steps=  716 RMS= 0.99081E-03 Markov E=    -392.9958329     t=   702460.5
Qu     174686 E=     -385.2181092273 steps=  701 RMS= 0.75739E-03 Markov E=    -392.9958329     t=   702462.9
Qu     174687 E=     -386.1477996643 steps=  769 RMS= 0.94065E-03 Markov E=    -392.9958329     t=   702465.5
Qu     174688 E=     -391.6820339008 steps=  576 RMS= 0.63115E-03 Markov E=    -392.9958329     t=   702467.3
Qu     174689 E=     -375.6331966604 steps=  644 RMS= 0.86172E-03 Markov E=    -392.9958329     t=   702469.5
Qu     174690 E=     -383.4711376193 steps=  945 RMS= 0.62977E-03 Markov E=    -392.9958329     t=   702472.8
Qu     174691 E=     -387.3215857930 steps=  720 RMS= 0.86286E-03 Markov E=    -392.9958329     t=   702475.4
Qu     174692 E=     -393.2153969765 steps=  442 RMS= 0.95837E-03 Markov E=    -392.9958329     t=   702476.6
Qu     174693 E=     -393.0392766613 steps=  707 RMS= 0.80123E-03 Markov E=    -393.2153970     t=   702479.0
Qu     174694 E=     -376.5081687004 steps= 1025 RMS= 0.74347E-03 Markov E=    -393.0392767     t=   702482.8
Qu     174695 E=     -386.0512959194 steps=  847 RMS= 0.61421E-03 Markov E=    -393.0392767     t=   702485.8
WARNING - Quench  174696  did not converge
Qu     174696 E=   414178.7593355592 steps=10000 RMS= 0.16611E-01 Markov E=    -393.0392767     t=   702531.1
Qu     174697 E=     -389.2582632178 steps=  660 RMS= 0.86035E-03 Markov E=    -393.0392767     t=   702533.3
Qu     174698 E=     -370.6754418556 steps=  534 RMS= 0.80950E-03 Markov E=    -393.0392767     t=   702534.9
Qu     174699 E=     -380.8378034619 steps=  712 RMS= 0.80117E-03 Markov E=    -393.0392767     t=   702537.3
Qu     174700 E=     -377.8487322520 steps=  748 RMS= 0.85608E-03 Markov E=    -393.0392767     t=   702539.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     174701 E=     -393.3313652408 steps= 1050 RMS= 0.62378E-03 Markov E=    -393.0392767     t=   702543.8
Qu     174702 E=     -384.9088934151 steps=  615 RMS= 0.98431E-03 Markov E=    -393.3313652     t=   702545.8
Qu     174703 E=     -383.5649850112 steps=  498 RMS= 0.98072E-03 Markov E=    -393.3313652     t=   702547.3
Qu     174704 E=     -393.3313388016 steps=  365 RMS= 0.88301E-03 Markov E=    -393.3313652     t=   702548.3
Qu     174705 E=     -389.0506543914 steps=  633 RMS= 0.82122E-03 Markov E=    -393.3313388     t=   702550.4
Qu     174706 E=     -378.0022911408 steps=  701 RMS= 0.85849E-03 Markov E=    -393.3313388     t=   702552.8
Qu     174707 E=     -369.1315637424 steps=  665 RMS= 0.85921E-03 Markov E=    -393.3313388     t=   702555.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174708  did not converge
Qu     174708 E=     -383.8483729920 steps=  992 RMS= 0.19105     Markov E=    -393.3313388     t=   702558.7
Qu     174709 E=     -393.3313302479 steps=  465 RMS= 0.95720E-03 Markov E=    -393.3313388     t=   702560.1
Qu     174710 E=     -378.5279969917 steps=  629 RMS= 0.96139E-03 Markov E=    -393.3313302     t=   702562.1
Qu     174711 E=     3272.8737871843 steps=  776 RMS= 0.81672E-03 Markov E=    -393.3313302     t=   702564.8
Qu     174712 E=     -389.0857667702 steps=  444 RMS= 0.97116E-03 Markov E=    -393.3313302     t=   702566.1
Qu     174713 E=     -385.8213914156 steps=  638 RMS= 0.98049E-03 Markov E=    -393.3313302     t=   702568.2
Qu     174714 E=     -389.0857697369 steps=  485 RMS= 0.98832E-03 Markov E=    -393.3313302     t=   702569.6
Qu     174715 E=     -382.6837768900 steps=  762 RMS= 0.88976E-03 Markov E=    -393.3313302     t=   702572.2
Qu     174716 E=     -389.0857732067 steps=  461 RMS= 0.94168E-03 Markov E=    -393.3313302     t=   702573.5
Qu     174717 E=     -379.4612859023 steps=  728 RMS= 0.90514E-03 Markov E=    -393.3313302     t=   702576.0
Qu     174718 E=     -377.1957951198 steps=  668 RMS= 0.97777E-03 Markov E=    -393.3313302     t=   702578.2
Qu     174719 E=     -391.1772948308 steps=  386 RMS= 0.81026E-03 Markov E=    -393.3313302     t=   702579.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174720  did not converge
Qu     174720 E=   558259.0911627167 steps= 7237 RMS= 0.53328E-02 Markov E=    -393.3313302     t=   702612.4
Qu     174721 E=     3291.4181940233 steps= 1129 RMS= 0.46499E-03 Markov E=    -393.3313302     t=   702616.7
Qu     174722 E=     -393.3313475172 steps=  733 RMS= 0.94155E-03 Markov E=    -393.3313302     t=   702619.3
Qu     174723 E=     -391.5101802465 steps=  726 RMS= 0.96123E-03 Markov E=    -393.3313475     t=   702621.7
Qu     174724 E=     -389.8930642650 steps=  763 RMS= 0.89518E-03 Markov E=    -393.3313475     t=   702624.5
Qu     174725 E=     -384.2039868001 steps=  597 RMS= 0.95715E-03 Markov E=    -393.3313475     t=   702626.4
Qu     174726 E=     -361.8831184083 steps=  771 RMS= 0.42977E-03 Markov E=    -393.3313475     t=   702629.0
Qu     174727 E=     -385.8795529080 steps=  821 RMS= 0.89516E-03 Markov E=    -393.3313475     t=   702631.9
Qu     174728 E=     -373.9758060563 steps=  414 RMS= 0.89808E-03 Markov E=    -393.3313475     t=   702633.1
Qu     174729 E=     -378.8181687621 steps=  712 RMS= 0.86324E-03 Markov E=    -393.3313475     t=   702635.5
Qu     174730 E=     -393.3313548228 steps=  506 RMS= 0.81818E-03 Markov E=    -393.3313475     t=   702637.0
Qu     174731 E=     -393.3313349924 steps=  409 RMS= 0.88856E-03 Markov E=    -393.3313548     t=   702638.2
Qu     174732 E=     -372.1077751774 steps=  850 RMS= 0.99772E-03 Markov E=    -393.3313350     t=   702641.0
Qu     174733 E=     -383.7055931097 steps=  553 RMS= 0.93449E-03 Markov E=    -393.3313350     t=   702642.8
Qu     174734 E=     -385.8141028799 steps=  436 RMS= 0.87943E-03 Markov E=    -393.3313350     t=   702644.0
Qu     174735 E=     -386.3941669081 steps=  600 RMS= 0.94171E-03 Markov E=    -393.3313350     t=   702645.9
Qu     174736 E=     -387.5084839689 steps=  512 RMS= 0.89257E-03 Markov E=    -393.3313350     t=   702647.5
Qu     174737 E=     -383.7239283610 steps=  672 RMS= 0.95928E-03 Markov E=    -393.3313350     t=   702649.8
Qu     174738 E=     -393.3927006563 steps=  824 RMS= 0.91635E-03 Markov E=    -393.3313350     t=   702652.8
Qu     174739 E=     -383.1574457411 steps=  812 RMS= 0.90957E-03 Markov E=    -393.3927007     t=   702655.6
Qu     174740 E=     -386.0177668950 steps=  522 RMS= 0.91782E-03 Markov E=    -393.3927007     t=   702657.2
Qu     174741 E=     -370.5209855897 steps=  775 RMS= 0.81914E-03 Markov E=    -393.3927007     t=   702659.9
Qu     174742 E=     -388.5014994134 steps=  547 RMS= 0.75931E-03 Markov E=    -393.3927007     t=   702661.6
Qu     174743 E=     -381.7443905337 steps=  585 RMS= 0.82514E-03 Markov E=    -393.3927007     t=   702663.3
Qu     174744 E=     -377.6364656457 steps=  767 RMS= 0.87856E-03 Markov E=    -393.3927007     t=   702666.0
Qu     174745 E=     -393.8271227805 steps=  457 RMS= 0.88961E-03 Markov E=    -393.3927007     t=   702667.3
Qu     174746 E=     -378.1391531309 steps=  866 RMS= 0.89540E-03 Markov E=    -393.8271228     t=   702670.4
Qu     174747 E=     -379.9411600998 steps=  651 RMS= 0.90850E-03 Markov E=    -393.8271228     t=   702672.5
Qu     174748 E=     -388.9339709146 steps=  776 RMS= 0.80504E-03 Markov E=    -393.8271228     t=   702675.2
Qu     174749 E=     -378.4672400431 steps=  499 RMS= 0.70602E-03 Markov E=    -388.9339709     t=   702676.7
Qu     174750 E=     -388.9339392989 steps=  474 RMS= 0.89396E-03 Markov E=    -388.9339709     t=   702678.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     174751 E=     -388.9899865635 steps=  486 RMS= 0.96735E-03 Markov E=    -388.9339393     t=   702679.6
Qu     174752 E=     -388.3955241516 steps=  513 RMS= 0.61607E-03 Markov E=    -388.9899866     t=   702681.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174753  did not converge
Qu     174753 E=   563069.9127836773 steps= 5105 RMS= 0.84403E-02 Markov E=    -388.3955242     t=   702704.4
Qu     174754 E=     -380.1207214961 steps=  757 RMS= 0.68568E-03 Markov E=    -388.3955242     t=   702707.0
Qu     174755 E=     -388.3955380294 steps=  520 RMS= 0.92305E-03 Markov E=    -388.3955242     t=   702708.7
Qu     174756 E=     -388.3955255056 steps=  576 RMS= 0.87827E-03 Markov E=    -388.3955380     t=   702710.5
Qu     174757 E=     -388.3955535067 steps=  512 RMS= 0.89085E-03 Markov E=    -388.3955255     t=   702712.1
Qu     174758 E=     -388.9052423030 steps=  560 RMS= 0.96463E-03 Markov E=    -388.3955535     t=   702713.8
Qu     174759 E=     -390.6942271644 steps=  978 RMS= 0.97937E-03 Markov E=    -388.9052423     t=   702717.5
Qu     174760 E=     -383.2260532442 steps=  784 RMS= 0.83704E-03 Markov E=    -390.6942272     t=   702720.4
Qu     174761 E=     -381.5905180627 steps=  670 RMS= 0.98838E-03 Markov E=    -390.6942272     t=   702722.6
Qu     174762 E=     -382.1627058573 steps=  627 RMS= 0.98606E-03 Markov E=    -390.6942272     t=   702724.7
Qu     174763 E=     -390.6935246894 steps=  700 RMS= 0.76595E-03 Markov E=    -390.6942272     t=   702727.1
Qu     174764 E=     -388.2241180457 steps=  704 RMS= 0.57136E-03 Markov E=    -390.6935247     t=   702729.6
Qu     174765 E=     -385.6912170982 steps=  741 RMS= 0.98945E-03 Markov E=    -388.2241180     t=   702732.1
Qu     174766 E=     -387.4658646729 steps=  672 RMS= 0.97474E-03 Markov E=    -388.2241180     t=   702734.4
Qu     174767 E=     -386.2394008000 steps=  765 RMS= 0.83949E-03 Markov E=    -387.4658647     t=   702737.0
Qu     174768 E=     -388.8186242921 steps=  727 RMS= 0.99536E-03 Markov E=    -387.4658647     t=   702739.6
Qu     174769 E=     -392.0395370142 steps=  917 RMS= 0.81493E-03 Markov E=    -388.8186243     t=   702742.9
Qu     174770 E=     -388.8821161920 steps=  691 RMS= 0.89624E-03 Markov E=    -392.0395370     t=   702745.3
WARNING - Quench  174771  did not converge
Qu     174771 E=  1752611.0941187820 steps=10000 RMS=  3.9802     Markov E=    -392.0395370     t=   702791.6
Qu     174772 E=     -387.1179926744 steps=  700 RMS= 0.98671E-03 Markov E=    -392.0395370     t=   702793.9
Qu     174773 E=     3283.0829362554 steps= 1376 RMS= 0.90653E-03 Markov E=    -392.0395370     t=   702799.2
Qu     174774 E=     -391.8588534836 steps=  599 RMS= 0.94017E-03 Markov E=    -392.0395370     t=   702801.2
Qu     174775 E=     -391.8595857637 steps=  473 RMS= 0.77325E-03 Markov E=    -391.8588535     t=   702802.6
WARNING - Quench  174776  did not converge
Qu     174776 E=  2732633.1445976970 steps=10000 RMS=  4.5775     Markov E=    -391.8595858     t=   702848.3
Qu     174777 E=     -389.8955435876 steps=  610 RMS= 0.82637E-03 Markov E=    -391.8595858     t=   702850.3
Qu     174778 E=     -388.9351132101 steps=  614 RMS= 0.95581E-03 Markov E=    -389.8955436     t=   702852.3
Qu     174779 E=     -383.8099049562 steps= 1144 RMS= 0.71779E-03 Markov E=    -388.9351132     t=   702856.7
Qu     174780 E=     -385.9060228182 steps=  524 RMS= 0.94634E-03 Markov E=    -388.9351132     t=   702858.3
Qu     174781 E=     2998.1414045658 steps=  808 RMS= 0.84317E-03 Markov E=    -388.9351132     t=   702861.1
Qu     174782 E=     -390.1550761499 steps=  540 RMS= 0.96452E-03 Markov E=    -388.9351132     t=   702862.8
Qu     174783 E=     -383.7734473980 steps=  687 RMS= 0.89013E-03 Markov E=    -390.1550761     t=   702865.0
Qu     174784 E=     -378.1719901180 steps=  768 RMS= 0.86122E-03 Markov E=    -390.1550761     t=   702867.7
Qu     174785 E=     -396.1122002416 steps=  383 RMS= 0.91931E-03 Markov E=    -390.1550761     t=   702868.8
Qu     174786 E=     -396.1122054391 steps=  436 RMS= 0.85481E-03 Markov E=    -396.1122002     t=   702870.0
Qu     174787 E=     -392.3068321834 steps=  443 RMS= 0.96449E-03 Markov E=    -396.1122054     t=   702871.3
Qu     174788 E=     -396.1122132205 steps=  535 RMS= 0.96367E-03 Markov E=    -396.1122054     t=   702873.0
Qu     174789 E=     -396.1121888443 steps=  373 RMS= 0.77793E-03 Markov E=    -396.1122132     t=   702874.0
Qu     174790 E=     -396.1122048327 steps=  418 RMS= 0.93294E-03 Markov E=    -396.1121888     t=   702875.1
Qu     174791 E=     -387.6154231668 steps=  690 RMS= 0.92922E-03 Markov E=    -396.1122048     t=   702877.5
Qu     174792 E=     -387.4902685759 steps=  708 RMS= 0.93909E-03 Markov E=    -396.1122048     t=   702879.9
Qu     174793 E=     -396.1135595116 steps=  657 RMS= 0.70878E-03 Markov E=    -396.1122048     t=   702882.1
Qu     174794 E=     -389.8445074713 steps=  432 RMS= 0.95301E-03 Markov E=    -396.1135595     t=   702883.3
Qu     174795 E=     -395.6629934190 steps=  346 RMS= 0.88467E-03 Markov E=    -396.1135595     t=   702884.2
Qu     174796 E=     -379.0660218354 steps=  720 RMS= 0.98677E-03 Markov E=    -396.1135595     t=   702886.6
Qu     174797 E=     -386.9638735578 steps=  395 RMS= 0.82285E-03 Markov E=    -396.1135595     t=   702887.7
Qu     174798 E=     -392.0646446676 steps=  580 RMS= 0.87066E-03 Markov E=    -396.1135595     t=   702889.5
Qu     174799 E=     -380.9156996264 steps= 1062 RMS= 0.83219E-03 Markov E=    -396.1135595     t=   702893.5
Qu     174800 E=     -386.5743019189 steps=  469 RMS= 0.97729E-03 Markov E=    -396.1135595     t=   702894.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     174801 E=     -395.6629976808 steps=  552 RMS= 0.95770E-03 Markov E=    -396.1135595     t=   702897.0
Qu     174802 E=     -388.0025544948 steps=  441 RMS= 0.79902E-03 Markov E=    -395.6629977     t=   702898.3
Qu     174803 E=     -384.2201304104 steps=  601 RMS= 0.97237E-03 Markov E=    -395.6629977     t=   702900.5
Qu     174804 E=     -394.3522471065 steps=  596 RMS= 0.84968E-03 Markov E=    -395.6629977     t=   702902.8
Qu     174805 E=     -395.6629895955 steps=  339 RMS= 0.88069E-03 Markov E=    -395.6629977     t=   702903.7
Qu     174806 E=     -395.6629688223 steps=  536 RMS= 0.79379E-03 Markov E=    -395.6629896     t=   702905.6
Qu     174807 E=     -391.6577038232 steps=  682 RMS= 0.72356E-03 Markov E=    -395.6629688     t=   702908.3
Qu     174808 E=     -380.3058299568 steps=  765 RMS= 0.78754E-03 Markov E=    -395.6629688     t=   702911.3
Qu     174809 E=     -384.2404923508 steps= 1223 RMS= 0.92235E-03 Markov E=    -395.6629688     t=   702916.9
Qu     174810 E=     -380.1808426780 steps=  631 RMS= 0.75957E-03 Markov E=    -395.6629688     t=   702919.2
Qu     174811 E=     -395.6629823430 steps=  452 RMS= 0.96217E-03 Markov E=    -395.6629688     t=   702920.7
Qu     174812 E=     -386.0439220433 steps=  817 RMS= 0.95492E-03 Markov E=    -395.6629823     t=   702924.0
Qu     174813 E=     -388.1209336664 steps=  445 RMS= 0.90181E-03 Markov E=    -395.6629823     t=   702925.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174814  did not converge
Qu     174814 E=     2996.4743272833 steps=  995 RMS= 0.13960E-01 Markov E=    -395.6629823     t=   702929.9
Qu     174815 E=     -391.4949320192 steps=  552 RMS= 0.87513E-03 Markov E=    -395.6629823     t=   702931.9
Qu     174816 E=     -389.2279451054 steps=  875 RMS= 0.75869E-03 Markov E=    -395.6629823     t=   702935.6
Qu     174817 E=     -387.8751119099 steps=  734 RMS= 0.74637E-03 Markov E=    -395.6629823     t=   702938.5
Qu     174818 E=     -381.0759682883 steps=  642 RMS= 0.87003E-03 Markov E=    -395.6629823     t=   702940.9
Qu     174819 E=     -389.1807835110 steps=  473 RMS= 0.87752E-03 Markov E=    -395.6629823     t=   702942.5
Qu     174820 E=     -396.1122014419 steps=  550 RMS= 0.97363E-03 Markov E=    -395.6629823     t=   702944.4
Qu     174821 E=     -396.1121926978 steps=  328 RMS= 0.91672E-03 Markov E=    -396.1122014     t=   702945.3
Qu     174822 E=     -394.3655581085 steps=  833 RMS= 0.64152E-03 Markov E=    -396.1121927     t=   702948.9
Qu     174823 E=     -391.4870936845 steps=  975 RMS= 0.68521E-03 Markov E=    -396.1121927     t=   702953.2
Qu     174824 E=     -390.7947063059 steps=  454 RMS= 0.98374E-03 Markov E=    -391.4870937     t=   702954.7
Qu     174825 E=     -385.0600218007 steps=  904 RMS= 0.66742E-03 Markov E=    -390.7947063     t=   702958.6
Qu     174826 E=     2781.0585790047 steps=  776 RMS= 0.70887E-03 Markov E=    -390.7947063     t=   702961.8
Qu     174827 E=     -390.9397675006 steps= 1279 RMS= 0.98336E-03 Markov E=    -390.7947063     t=   702967.7
Qu     174828 E=     -390.9397558749 steps=  457 RMS= 0.95198E-03 Markov E=    -390.9397675     t=   702969.1
Qu     174829 E=     -387.6515519869 steps=  518 RMS= 0.95936E-03 Markov E=    -390.9397559     t=   702970.9
Qu     174830 E=     -388.0598544704 steps=  745 RMS= 0.70384E-03 Markov E=    -390.9397559     t=   702973.9
Qu     174831 E=     -390.9397337315 steps=  698 RMS= 0.67484E-03 Markov E=    -390.9397559     t=   702976.6
Qu     174832 E=     -390.9397622375 steps=  476 RMS= 0.99182E-03 Markov E=    -390.9397337     t=   702978.1
Qu     174833 E=     -386.2234515689 steps=  879 RMS= 0.91394E-03 Markov E=    -390.9397622     t=   702981.8
Qu     174834 E=     -390.9397718540 steps=  510 RMS= 0.74026E-03 Markov E=    -390.9397622     t=   702983.5
Qu     174835 E=     -387.0385640104 steps=  757 RMS= 0.86286E-03 Markov E=    -390.9397719     t=   702986.6
Qu     174836 E=     -390.9397847066 steps=  566 RMS= 0.68131E-03 Markov E=    -390.9397719     t=   702988.6
Qu     174837 E=     -389.8592504956 steps=  767 RMS= 0.86550E-03 Markov E=    -390.9397847     t=   702991.6
Qu     174838 E=     -390.0513083429 steps=  585 RMS= 0.85773E-03 Markov E=    -389.8592505     t=   702993.7
Qu     174839 E=     -390.0512491335 steps=  515 RMS= 0.97666E-03 Markov E=    -390.0513083     t=   702995.4
Qu     174840 E=     -390.0513464419 steps=  577 RMS= 0.78402E-03 Markov E=    -390.0512491     t=   702997.4
Qu     174841 E=     -390.4959740428 steps=  661 RMS= 0.87544E-03 Markov E=    -390.0513464     t=   702999.9
Qu     174842 E=     -390.4959702822 steps=  447 RMS= 0.87310E-03 Markov E=    -390.4959740     t=   703001.2
Qu     174843 E=     -386.2690140356 steps=  588 RMS= 0.83816E-03 Markov E=    -390.4959703     t=   703003.3
Qu     174844 E=     -390.5266267599 steps=  754 RMS= 0.86344E-03 Markov E=    -390.4959703     t=   703006.3
Qu     174845 E=     -379.5137133038 steps=  702 RMS= 0.97983E-03 Markov E=    -390.5266268     t=   703009.0
Qu     174846 E=     -390.7384480213 steps=  567 RMS= 0.77316E-03 Markov E=    -390.5266268     t=   703011.0
Qu     174847 E=     -390.7384209541 steps=  582 RMS= 0.95756E-03 Markov E=    -390.7384480     t=   703013.1
Qu     174848 E=     -390.7384446297 steps=  655 RMS= 0.91735E-03 Markov E=    -390.7384210     t=   703015.6
Qu     174849 E=     -387.6574092238 steps=  664 RMS= 0.95386E-03 Markov E=    -390.7384446     t=   703018.1
Qu     174850 E=     -390.7384531164 steps=  570 RMS= 0.95398E-03 Markov E=    -390.7384446     t=   703020.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     174851 E=     3299.7064848491 steps= 1158 RMS= 0.76510E-03 Markov E=    -390.7384531     t=   703025.1
Qu     174852 E=     -384.1149626699 steps=  652 RMS= 0.86104E-03 Markov E=    -390.7384531     t=   703027.6
Qu     174853 E=     -387.4505749743 steps=  475 RMS= 0.96241E-03 Markov E=    -390.7384531     t=   703029.1
Qu     174854 E=     -391.2670378762 steps=  599 RMS= 0.89678E-03 Markov E=    -387.4505750     t=   703031.2
Qu     174855 E=     -387.8064251882 steps=  630 RMS= 0.90744E-03 Markov E=    -391.2670379     t=   703033.5
Qu     174856 E=     -391.2670239189 steps=  623 RMS= 0.87338E-03 Markov E=    -391.2670379     t=   703035.7
Qu     174857 E=     -385.9681536189 steps=  915 RMS= 0.84202E-03 Markov E=    -391.2670239     t=   703039.5
Qu     174858 E=     -387.8357386855 steps=  611 RMS= 0.93968E-03 Markov E=    -391.2670239     t=   703041.7
Qu     174859 E=     -388.9269024174 steps=  565 RMS= 0.96058E-03 Markov E=    -391.2670239     t=   703043.7
Qu     174860 E=     -385.5853506984 steps=  508 RMS= 0.75281E-03 Markov E=    -391.2670239     t=   703045.3
Qu     174861 E=     -389.3040753056 steps=  699 RMS= 0.91740E-03 Markov E=    -391.2670239     t=   703048.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174862  did not converge
Qu     174862 E=  1009979.5326453520 steps= 5704 RMS= 0.13206E-01 Markov E=    -389.3040753     t=   703078.1
Qu     174863 E=     -395.3191129929 steps=  594 RMS= 0.80184E-03 Markov E=    -389.3040753     t=   703080.2
Qu     174864 E=     -391.1341964029 steps=  446 RMS= 0.90269E-03 Markov E=    -395.3191130     t=   703081.6
Qu     174865 E=     -391.2497466740 steps=  729 RMS= 0.92750E-03 Markov E=    -395.3191130     t=   703084.5
Qu     174866 E=     -380.7045098675 steps=  764 RMS= 0.86776E-03 Markov E=    -395.3191130     t=   703087.5
Qu     174867 E=     -381.3148180374 steps=  696 RMS= 0.74723E-03 Markov E=    -395.3191130     t=   703090.1
Qu     174868 E=     -387.7004894770 steps=  641 RMS= 0.53351E-03 Markov E=    -395.3191130     t=   703092.5
Qu     174869 E=     -393.5277002741 steps=  503 RMS= 0.87826E-03 Markov E=    -395.3191130     t=   703094.2
Qu     174870 E=     -393.5277934233 steps=  553 RMS= 0.88253E-03 Markov E=    -395.3191130     t=   703096.1
Qu     174871 E=     -390.1371108242 steps=  455 RMS= 0.94955E-03 Markov E=    -393.5277934     t=   703097.5
Qu     174872 E=     -394.1380675975 steps=  680 RMS= 0.98903E-03 Markov E=    -390.1371108     t=   703100.1
Qu     174873 E=     -394.1381482279 steps=  477 RMS= 0.99952E-03 Markov E=    -394.1380676     t=   703101.6
Qu     174874 E=     -396.1877938345 steps=  392 RMS= 0.98183E-03 Markov E=    -394.1381482     t=   703102.7
Qu     174875 E=     -388.1948061246 steps=  427 RMS= 0.95524E-03 Markov E=    -396.1877938     t=   703103.9
Qu     174876 E=     -394.0507255259 steps=  757 RMS= 0.87630E-03 Markov E=    -396.1877938     t=   703106.9
Qu     174877 E=     -393.0204276672 steps=  829 RMS= 0.68990E-03 Markov E=    -396.1877938     t=   703110.3
Qu     174878 E=     -384.2629448402 steps=  592 RMS= 0.97099E-03 Markov E=    -396.1877938     t=   703112.4
Qu     174879 E=     -364.6517145139 steps=  839 RMS= 0.94277E-03 Markov E=    -396.1877938     t=   703115.8
Qu     174880 E=     -391.2237260150 steps=  533 RMS= 0.70097E-03 Markov E=    -396.1877938     t=   703117.6
Qu     174881 E=     -396.1878147152 steps=  411 RMS= 0.89645E-03 Markov E=    -396.1877938     t=   703118.8
Qu     174882 E=     -391.0224929605 steps=  598 RMS= 0.97553E-03 Markov E=    -396.1878147     t=   703120.9
Qu     174883 E=     -388.5086447672 steps=  715 RMS= 0.89890E-03 Markov E=    -396.1878147     t=   703123.7
Qu     174884 E=     -385.2389488272 steps= 1010 RMS= 0.84958E-03 Markov E=    -396.1878147     t=   703128.1
Qu     174885 E=     -396.1878395269 steps=  498 RMS= 0.85351E-03 Markov E=    -396.1878147     t=   703129.7
Qu     174886 E=     -380.0695758470 steps=  423 RMS= 0.97430E-03 Markov E=    -396.1878395     t=   703130.9
Qu     174887 E=     -398.2517392338 steps=  589 RMS= 0.91485E-03 Markov E=    -396.1878395     t=   703133.0
Qu     174888 E=     -389.8328596123 steps=  437 RMS= 0.96366E-03 Markov E=    -398.2517392     t=   703134.3
Qu     174889 E=     -396.1878258491 steps=  462 RMS= 0.96824E-03 Markov E=    -398.2517392     t=   703135.7
Qu     174890 E=     -389.5009382725 steps=  485 RMS= 0.90525E-03 Markov E=    -396.1878258     t=   703137.3
Qu     174891 E=     -396.1878270318 steps=  611 RMS= 0.98129E-03 Markov E=    -396.1878258     t=   703139.5
Qu     174892 E=     -386.2117278249 steps=  797 RMS= 0.74653E-03 Markov E=    -396.1878270     t=   703142.6
Qu     174893 E=     -384.4161518401 steps=  594 RMS= 0.82098E-03 Markov E=    -396.1878270     t=   703144.7
Qu     174894 E=     -396.1877686111 steps=  614 RMS= 0.94367E-03 Markov E=    -396.1878270     t=   703147.0
Qu     174895 E=     -394.0499626260 steps=  532 RMS= 0.91778E-03 Markov E=    -396.1877686     t=   703148.8
Qu     174896 E=     -394.0509632869 steps=  756 RMS= 0.91595E-03 Markov E=    -396.1877686     t=   703151.7
Qu     174897 E=     -390.4707514661 steps=  806 RMS= 0.86808E-03 Markov E=    -394.0509633     t=   703154.9
Qu     174898 E=     -391.8051793574 steps=  509 RMS= 0.81871E-03 Markov E=    -394.0509633     t=   703156.6
Qu     174899 E=     -391.8051816731 steps=  589 RMS= 0.83543E-03 Markov E=    -394.0509633     t=   703158.7
Qu     174900 E=     -393.7156038854 steps=  641 RMS= 0.79481E-03 Markov E=    -394.0509633     t=   703161.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     174901 E=     -392.2421852765 steps=  437 RMS= 0.82678E-03 Markov E=    -394.0509633     t=   703162.5
Qu     174902 E=     -393.1717119985 steps=  663 RMS= 0.96568E-03 Markov E=    -394.0509633     t=   703164.9
Qu     174903 E=     -387.1986007475 steps=  516 RMS= 0.98134E-03 Markov E=    -394.0509633     t=   703166.6
Qu     174904 E=     -395.0932087368 steps=  799 RMS= 0.99617E-03 Markov E=    -394.0509633     t=   703169.9
Qu     174905 E=     -395.0931824555 steps=  375 RMS= 0.98658E-03 Markov E=    -395.0932087     t=   703170.9
Qu     174906 E=     -394.6382495205 steps=  427 RMS= 0.83465E-03 Markov E=    -395.0931825     t=   703172.2
Qu     174907 E=     -384.9091758619 steps=  701 RMS= 0.81277E-03 Markov E=    -395.0931825     t=   703174.9
Qu     174908 E=     -390.8506256571 steps=  534 RMS= 0.84506E-03 Markov E=    -395.0931825     t=   703176.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174909  did not converge
Qu     174909 E=   969729.3416792384 steps= 7871 RMS= 0.12297E-01 Markov E=    -395.0931825     t=   703219.6
Qu     174910 E=     -390.2164906260 steps=  663 RMS= 0.97015E-03 Markov E=    -395.0931825     t=   703222.1
Qu     174911 E=     -392.5163350396 steps=  464 RMS= 0.90021E-03 Markov E=    -395.0931825     t=   703223.5
WARNING - Quench  174912  did not converge
Qu     174912 E=   969739.9505374641 steps=10000 RMS=  5.8411     Markov E=    -395.0931825     t=   703276.5
Qu     174913 E=     -388.6012424034 steps=  486 RMS= 0.90545E-03 Markov E=    -395.0931825     t=   703278.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174914  did not converge
Qu     174914 E=   429186.6852146942 steps= 5932 RMS= 0.80361E-02 Markov E=    -395.0931825     t=   703309.6
Qu     174915 E=     -395.0932149882 steps=  545 RMS= 0.84684E-03 Markov E=    -395.0931825     t=   703311.5
Qu     174916 E=     -391.5101834216 steps=  842 RMS= 0.84766E-03 Markov E=    -395.0932150     t=   703314.9
Qu     174917 E=     -392.5162592388 steps=  890 RMS= 0.96666E-03 Markov E=    -395.0932150     t=   703318.6
Qu     174918 E=     -393.0667230448 steps=  596 RMS= 0.95950E-03 Markov E=    -395.0932150     t=   703320.7
Qu     174919 E=     -388.5117549526 steps=  712 RMS= 0.97206E-03 Markov E=    -393.0667230     t=   703323.5
Qu     174920 E=     -393.8081553596 steps=  738 RMS= 0.68263E-03 Markov E=    -393.0667230     t=   703326.4
Qu     174921 E=     -398.2517040825 steps=  718 RMS= 0.83365E-03 Markov E=    -393.8081554     t=   703329.1
Qu     174922 E=     -398.2517435782 steps=  542 RMS= 0.92213E-03 Markov E=    -398.2517041     t=   703331.0
Qu     174923 E=     2107.3916905898 steps=  945 RMS= 0.79513E-03 Markov E=    -398.2517436     t=   703335.0
Qu     174924 E=     -396.1878120370 steps=  422 RMS= 0.87837E-03 Markov E=    -398.2517436     t=   703336.3
Qu     174925 E=     -391.8051676712 steps=  579 RMS= 0.88957E-03 Markov E=    -396.1878120     t=   703338.3
Qu     174926 E=     -398.2517560371 steps=  481 RMS= 0.87626E-03 Markov E=    -396.1878120     t=   703339.9
Qu     174927 E=     -395.6793740451 steps=  492 RMS= 0.91022E-03 Markov E=    -398.2517560     t=   703341.5
Qu     174928 E=     -394.0509370409 steps=  750 RMS= 0.99532E-03 Markov E=    -398.2517560     t=   703344.4
Qu     174929 E=     -398.2517291592 steps=  458 RMS= 0.89737E-03 Markov E=    -398.2517560     t=   703345.8
Qu     174930 E=     -397.5698572662 steps=  438 RMS= 0.89872E-03 Markov E=    -398.2517292     t=   703347.1
Qu     174931 E=     -382.9753334797 steps=  681 RMS= 0.91684E-03 Markov E=    -397.5698573     t=   703349.7
Qu     174932 E=     -391.5101810557 steps=  722 RMS= 0.87466E-03 Markov E=    -397.5698573     t=   703352.6
Qu     174933 E=     -391.0353062196 steps=  423 RMS= 0.99779E-03 Markov E=    -397.5698573     t=   703353.8
Qu     174934 E=     -390.9109972119 steps=  729 RMS= 0.60213E-03 Markov E=    -397.5698573     t=   703356.6
Qu     174935 E=     -387.1973588186 steps=  673 RMS= 0.87069E-03 Markov E=    -397.5698573     t=   703359.1
Qu     174936 E=     -382.1490169550 steps=  907 RMS= 0.89805E-03 Markov E=    -397.5698573     t=   703362.9
Qu     174937 E=     -387.3217273305 steps=  794 RMS= 0.60956E-03 Markov E=    -397.5698573     t=   703366.1
Qu     174938 E=     -382.3252408400 steps=  756 RMS= 0.66542E-03 Markov E=    -397.5698573     t=   703369.1
Qu     174939 E=     -391.4259754735 steps=  658 RMS= 0.83976E-03 Markov E=    -397.5698573     t=   703371.5
Qu     174940 E=     -393.1520259997 steps=  706 RMS= 0.89501E-03 Markov E=    -397.5698573     t=   703374.3
Qu     174941 E=     -384.9453504803 steps=  850 RMS= 0.96812E-03 Markov E=    -397.5698573     t=   703377.8
Qu     174942 E=     -389.6949872766 steps=  461 RMS= 0.98032E-03 Markov E=    -397.5698573     t=   703379.2
Qu     174943 E=     -391.5916246363 steps=  730 RMS= 0.67631E-03 Markov E=    -397.5698573     t=   703382.1
Qu     174944 E=     -386.2327762075 steps=  878 RMS= 0.95803E-03 Markov E=    -397.5698573     t=   703385.7
Qu     174945 E=     -394.1381439330 steps=  686 RMS= 0.76683E-03 Markov E=    -397.5698573     t=   703388.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174946  did not converge
Qu     174946 E=  1731885.3099566350 steps= 9568 RMS= 0.47177E-01 Markov E=    -397.5698573     t=   703439.4
Qu     174947 E=     -393.3828679924 steps=  629 RMS= 0.70977E-03 Markov E=    -397.5698573     t=   703441.7
Qu     174948 E=     -386.6529632536 steps=  518 RMS= 0.82280E-03 Markov E=    -397.5698573     t=   703443.5
Qu     174949 E=     -395.4894116365 steps=  422 RMS= 0.91884E-03 Markov E=    -397.5698573     t=   703444.7
Qu     174950 E=     -388.1946913904 steps=  755 RMS= 0.79803E-03 Markov E=    -397.5698573     t=   703447.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     174951 E=     -397.5698766768 steps=  445 RMS= 0.82968E-03 Markov E=    -397.5698573     t=   703449.0
Qu     174952 E=     -372.4359915436 steps=  636 RMS= 0.95816E-03 Markov E=    -397.5698767     t=   703451.3
Qu     174953 E=     -386.6047880935 steps=  989 RMS= 0.94004E-03 Markov E=    -397.5698767     t=   703455.4
Qu     174954 E=     1559.6014373288 steps=  752 RMS= 0.81102E-03 Markov E=    -397.5698767     t=   703458.4
Qu     174955 E=     -398.2517449521 steps=  489 RMS= 0.67875E-03 Markov E=    -397.5698767     t=   703459.9
Qu     174956 E=     -391.4028402850 steps=  432 RMS= 0.93326E-03 Markov E=    -398.2517450     t=   703461.2
Qu     174957 E=     -390.1344816047 steps=  766 RMS= 0.88280E-03 Markov E=    -398.2517450     t=   703464.2
Qu     174958 E=     -396.1878506780 steps=  434 RMS= 0.88255E-03 Markov E=    -398.2517450     t=   703465.5
Qu     174959 E=     -398.2517164212 steps=  436 RMS= 0.97988E-03 Markov E=    -398.2517450     t=   703466.8
Qu     174960 E=     -395.2923281248 steps=  601 RMS= 0.93319E-03 Markov E=    -398.2517164     t=   703468.9
Qu     174961 E=     -391.0932148299 steps=  564 RMS= 0.83846E-03 Markov E=    -398.2517164     t=   703470.8
Qu     174962 E=     -391.0224335197 steps=  779 RMS= 0.87132E-03 Markov E=    -398.2517164     t=   703474.0
Qu     174963 E=     -382.0358517553 steps=  789 RMS= 0.91630E-03 Markov E=    -398.2517164     t=   703477.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  174964  did not converge
Qu     174964 E=     -391.8067434848 steps=  992 RMS= 0.27950E-02 Markov E=    -398.2517164     t=   703481.3
Qu     174965 E=     -388.4911531781 steps=  493 RMS= 0.94788E-03 Markov E=    -398.2517164     t=   703482.9
Qu     174966 E=     -396.1878011451 steps=  397 RMS= 0.99056E-03 Markov E=    -398.2517164     t=   703484.0
Qu     174967 E=     -391.8640136191 steps=  707 RMS= 0.95203E-03 Markov E=    -398.2517164     t=   703486.7
Qu     174968 E=     -391.2639589196 steps=  616 RMS= 0.90786E-03 Markov E=    -398.2517164     t=   703489.0
Qu     174969 E=     -390.9934232327 steps=  469 RMS= 0.71083E-03 Markov E=    -398.2517164     t=   703490.5
Qu     174970 E=     -382.9725296715 steps=  669 RMS= 0.96015E-03 Markov E=    -398.2517164     t=   703493.0
Qu     174971 E=     -395.7179639028 steps=  399 RMS= 0.77333E-03 Markov E=    -398.2517164     t=   703494.1
Qu     174972 E=     -388.1235513740 steps=  879 RMS= 0.93241E-03 Markov E=    -398.2517164     t=   703497.7
Qu     174973 E=     -394.0509045037 steps=  472 RMS= 0.99511E-03 Markov E=    -398.2517164     t=   703499.2
Qu     174974 E=     -394.0562630771 steps=  610 RMS= 0.81294E-03 Markov E=    -398.2517164     t=   703501.3
Qu     174975 E=     -388.1947822105 steps=  487 RMS= 0.99987E-03 Markov E=    -398.2517164     t=   703502.9
Qu     174976 E=     -393.4142866278 steps=  509 RMS= 0.94269E-03 Markov E=    -398.2517164     t=   703504.5
Qu     174977 E=     -396.1878005861 steps=  440 RMS= 0.99718E-03 Markov E=    -398.2517164     t=   703505.9
Qu     174978 E=     -395.7482047620 steps=  551 RMS= 0.67415E-03 Markov E=    -396.1878006     t=   703507.7
Qu     174979 E=     -394.6837758792 steps=  462 RMS= 0.77989E-03 Markov E=    -396.1878006     t=   703509.1
WARNING - Quench  174980  did not converge
Qu     174980 E=   969728.0564187217 steps=10000 RMS= 0.72019     Markov E=    -396.1878006     t=   703562.8
Qu     174981 E=     -391.8791501776 steps=  489 RMS= 0.87530E-03 Markov E=    -396.1878006     t=   703564.3
Qu     174982 E=     -391.8051701763 steps=  720 RMS= 0.77446E-03 Markov E=    -396.1878006     t=   703567.1
Qu     174983 E=     -396.1880258498 steps=  463 RMS= 0.94306E-03 Markov E=    -396.1878006     t=   703568.6
Qu     174984 E=     -396.1878455831 steps=  442 RMS= 0.94217E-03 Markov E=    -396.1880258     t=   703569.9
Qu     174985 E=     -396.1878040716 steps=  376 RMS= 0.88598E-03 Markov E=    -396.1878456     t=   703571.0
Qu     174986 E=     -383.6612300787 steps=  965 RMS= 0.63814E-03 Markov E=    -396.1878041     t=   703575.1
Qu     174987 E=     -384.1814969506 steps=  834 RMS= 0.93694E-03 Markov E=    -396.1878041     t=   703578.6
Qu     174988 E=     -398.2517418245 steps=  454 RMS= 0.91546E-03 Markov E=    -396.1878041     t=   703580.0
Qu     174989 E=     -391.8051399801 steps=  418 RMS= 0.93550E-03 Markov E=    -398.2517418     t=   703581.2
Qu     174990 E=     -395.6793648030 steps=  460 RMS= 0.88751E-03 Markov E=    -398.2517418     t=   703582.7
Qu     174991 E=     -395.6793780663 steps=  566 RMS= 0.89600E-03 Markov E=    -398.2517418     t=   703584.6
Qu     174992 E=     2095.3738144293 steps=  576 RMS= 0.74387E-03 Markov E=    -398.2517418     t=   703586.7
Qu     174993 E=     -394.1382166836 steps=  558 RMS= 0.77892E-03 Markov E=    -398.2517418     t=   703588.6
Qu     174994 E=     -391.9572780101 steps=  683 RMS= 0.85400E-03 Markov E=    -398.2517418     t=   703591.2
Qu     174995 E=     -385.7953671157 steps=  530 RMS= 0.81698E-03 Markov E=    -391.9572780     t=   703592.9
Qu     174996 E=     -391.8051387636 steps=  531 RMS= 0.90351E-03 Markov E=    -391.9572780     t=   703594.7
Qu     174997 E=     -391.1533825733 steps=  650 RMS= 0.63847E-03 Markov E=    -391.8051388     t=   703597.1
Qu     174998 E=     -394.7440366307 steps=  682 RMS= 0.88772E-03 Markov E=    -391.1533826     t=   703599.7
Qu     174999 E=     -389.8940690733 steps=  520 RMS= 0.58124E-03 Markov E=    -394.7440366     t=   703601.4
Qu     175000 E=     2100.3404137276 steps=  685 RMS= 0.91948E-03 Markov E=    -394.7440366     t=   703604.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     175001 E=     -396.2391327679 steps=  885 RMS= 0.92057E-03 Markov E=    -394.7440366     t=   703607.7
Qu     175002 E=     -396.2269756870 steps=  516 RMS= 0.91734E-03 Markov E=    -396.2391328     t=   703609.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175003  did not converge
Qu     175003 E=   434105.1092603542 steps= 6766 RMS= 0.35849E-02 Markov E=    -396.2269757     t=   703645.4
Qu     175004 E=     -390.2723462511 steps=  590 RMS= 0.78971E-03 Markov E=    -396.2269757     t=   703647.5
Qu     175005 E=     -396.2268975190 steps=  372 RMS= 0.94698E-03 Markov E=    -396.2269757     t=   703648.5
Qu     175006 E=     -382.3620173187 steps=  704 RMS= 0.96294E-03 Markov E=    -396.2268975     t=   703651.2
Qu     175007 E=     -394.3734923109 steps=  422 RMS= 0.97665E-03 Markov E=    -396.2268975     t=   703652.5
Qu     175008 E=     -396.2269697460 steps=  426 RMS= 0.96922E-03 Markov E=    -396.2268975     t=   703653.7
Qu     175009 E=     -396.2273507934 steps=  571 RMS= 0.83869E-03 Markov E=    -396.2269697     t=   703655.7
Qu     175010 E=     -385.8801229733 steps=  850 RMS= 0.95156E-03 Markov E=    -396.2273508     t=   703659.2
Qu     175011 E=     -391.9553521878 steps=  726 RMS= 0.71927E-03 Markov E=    -396.2273508     t=   703662.0
Qu     175012 E=     -386.8055407088 steps=  733 RMS= 0.91162E-03 Markov E=    -396.2273508     t=   703664.8
Qu     175013 E=     -390.3509836139 steps=  457 RMS= 0.85733E-03 Markov E=    -396.2273508     t=   703666.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175014  did not converge
Qu     175014 E=  1066442.5997709780 steps= 8372 RMS= 0.12167E-01 Markov E=    -396.2273508     t=   703711.7
Qu     175015 E=     -391.9553569073 steps=  638 RMS= 0.80104E-03 Markov E=    -396.2273508     t=   703714.0
Qu     175016 E=     -389.8710784090 steps=  476 RMS= 0.89132E-03 Markov E=    -396.2273508     t=   703715.5
Qu     175017 E=     -391.8791425421 steps=  755 RMS= 0.98797E-03 Markov E=    -396.2273508     t=   703718.4
Qu     175018 E=     -386.8055179199 steps=  752 RMS= 0.97007E-03 Markov E=    -396.2273508     t=   703721.4
Qu     175019 E=     -389.5088414977 steps=  435 RMS= 0.92927E-03 Markov E=    -396.2273508     t=   703722.7
Qu     175020 E=     -394.3751868182 steps=  509 RMS= 0.79724E-03 Markov E=    -396.2273508     t=   703724.3
Qu     175021 E=     -396.6648899246 steps=  674 RMS= 0.95978E-03 Markov E=    -396.2273508     t=   703726.8
Qu     175022 E=     -396.6649449375 steps=  689 RMS= 0.74014E-03 Markov E=    -396.6648899     t=   703729.4
Qu     175023 E=     -394.9444594887 steps=  447 RMS= 0.84034E-03 Markov E=    -396.6649449     t=   703730.7
Qu     175024 E=     -394.9449234861 steps=  481 RMS= 0.98415E-03 Markov E=    -394.9444595     t=   703732.2
Qu     175025 E=     -396.1876273052 steps=  553 RMS= 0.88248E-03 Markov E=    -394.9449235     t=   703734.1
Qu     175026 E=     -398.2523363283 steps=  377 RMS= 0.92464E-03 Markov E=    -396.1876273     t=   703735.1
Qu     175027 E=     -396.1878409718 steps=  617 RMS= 0.69270E-03 Markov E=    -398.2523363     t=   703737.4
Qu     175028 E=     -391.8791469145 steps=  700 RMS= 0.97760E-03 Markov E=    -396.1878410     t=   703740.1
Qu     175029 E=     -398.2517354718 steps=  463 RMS= 0.79618E-03 Markov E=    -396.1878410     t=   703741.5
Qu     175030 E=     -398.2517402281 steps=  357 RMS= 0.73956E-03 Markov E=    -398.2517355     t=   703742.5
Qu     175031 E=     -394.3677277366 steps=  470 RMS= 0.99726E-03 Markov E=    -398.2517402     t=   703743.9
Qu     175032 E=     -387.5873516741 steps=  714 RMS= 0.85271E-03 Markov E=    -398.2517402     t=   703746.7
Qu     175033 E=     -389.8330590184 steps=  518 RMS= 0.90131E-03 Markov E=    -398.2517402     t=   703748.4
Qu     175034 E=     -395.3275969387 steps=  466 RMS= 0.90689E-03 Markov E=    -398.2517402     t=   703749.9
Qu     175035 E=     -391.3627193178 steps=  666 RMS= 0.95992E-03 Markov E=    -395.3275969     t=   703752.3
Qu     175036 E=     -385.4709690629 steps=  733 RMS= 0.77559E-03 Markov E=    -391.3627193     t=   703755.2
Qu     175037 E=     -388.8658069214 steps=  764 RMS= 0.86942E-03 Markov E=    -391.3627193     t=   703758.1
Qu     175038 E=     -391.3624214718 steps=  468 RMS= 0.93602E-03 Markov E=    -391.3627193     t=   703759.6
Qu     175039 E=     -391.3624275548 steps=  389 RMS= 0.90987E-03 Markov E=    -391.3624215     t=   703760.7
Qu     175040 E=     -391.1730636664 steps=  515 RMS= 0.93986E-03 Markov E=    -391.3624276     t=   703762.4
Qu     175041 E=     -381.0985332330 steps=  536 RMS= 0.83986E-03 Markov E=    -391.1730637     t=   703764.2
Qu     175042 E=     -391.7693483857 steps=  836 RMS= 0.80991E-03 Markov E=    -391.1730637     t=   703767.7
WARNING - Quench  175043  did not converge
Qu     175043 E=   401642.5172930245 steps=10000 RMS= 0.51806     Markov E=    -391.7693484     t=   703820.4
Qu     175044 E=     -393.0759334873 steps=  918 RMS= 0.77417E-03 Markov E=    -391.7693484     t=   703824.3
Qu     175045 E=     -395.4019939861 steps=  663 RMS= 0.90270E-03 Markov E=    -393.0759335     t=   703826.7
Qu     175046 E=     -395.4021422590 steps=  828 RMS= 0.86361E-03 Markov E=    -395.4019940     t=   703830.1
Qu     175047 E=     -395.4018730284 steps=  700 RMS= 0.99818E-03 Markov E=    -395.4021423     t=   703832.8
Qu     175048 E=     -395.8272689222 steps=  800 RMS= 0.78891E-03 Markov E=    -395.4018730     t=   703835.9
Qu     175049 E=     -391.5784468219 steps=  886 RMS= 0.63641E-03 Markov E=    -395.8272689     t=   703839.5
Qu     175050 E=     -395.8375559571 steps=  558 RMS= 0.71091E-03 Markov E=    -395.8272689     t=   703841.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     175051 E=     -393.0813155882 steps=  549 RMS= 0.77344E-03 Markov E=    -395.8375560     t=   703843.3
Qu     175052 E=     -376.6973253916 steps=  741 RMS= 0.98976E-03 Markov E=    -395.8375560     t=   703846.1
Qu     175053 E=     -395.8375525045 steps=  582 RMS= 0.78224E-03 Markov E=    -395.8375560     t=   703848.2
Qu     175054 E=     -393.0002407469 steps=  753 RMS= 0.94909E-03 Markov E=    -395.8375525     t=   703851.2
Qu     175055 E=     -396.4973394995 steps=  610 RMS= 0.78260E-03 Markov E=    -395.8375525     t=   703853.4
Qu     175056 E=     -394.2382104702 steps= 1055 RMS= 0.69815E-03 Markov E=    -396.4973395     t=   703857.9
Qu     175057 E=     -386.7102787808 steps=  771 RMS= 0.33919E-03 Markov E=    -396.4973395     t=   703861.0
Qu     175058 E=     -392.9288271092 steps=  493 RMS= 0.90582E-03 Markov E=    -396.4973395     t=   703862.6
Qu     175059 E=     -388.7634876618 steps=  540 RMS= 0.98887E-03 Markov E=    -396.4973395     t=   703864.4
Qu     175060 E=     -391.3992046947 steps=  635 RMS= 0.99559E-03 Markov E=    -396.4973395     t=   703866.8
Qu     175061 E=     -396.3005109750 steps=  471 RMS= 0.99834E-03 Markov E=    -396.4973395     t=   703868.3
Qu     175062 E=     -394.4983301193 steps=  710 RMS= 0.99810E-03 Markov E=    -396.4973395     t=   703870.9
Qu     175063 E=     -393.6737113952 steps=  700 RMS= 0.72189E-03 Markov E=    -396.4973395     t=   703873.6
Qu     175064 E=     -396.4973260147 steps=  465 RMS= 0.78954E-03 Markov E=    -396.4973395     t=   703875.1
Qu     175065 E=     -396.3027562615 steps=  925 RMS= 0.79493E-03 Markov E=    -396.4973260     t=   703878.8
Qu     175066 E=     -396.3005255987 steps=  818 RMS= 0.88461E-03 Markov E=    -396.3027563     t=   703882.1
Qu     175067 E=     -378.0233092793 steps=  730 RMS= 0.64275E-03 Markov E=    -396.3005256     t=   703885.0
Qu     175068 E=     -392.9793607961 steps=  740 RMS= 0.91184E-03 Markov E=    -396.3005256     t=   703887.9
Qu     175069 E=     -398.3702898455 steps=  725 RMS= 0.95638E-03 Markov E=    -396.3005256     t=   703890.7
Qu     175070 E=     -395.4462334890 steps=  461 RMS= 0.98479E-03 Markov E=    -398.3702898     t=   703892.1
Qu     175071 E=     -392.7164284187 steps=  542 RMS= 0.97874E-03 Markov E=    -398.3702898     t=   703894.0
Qu     175072 E=     -394.7246959768 steps=  485 RMS= 0.87563E-03 Markov E=    -398.3702898     t=   703895.5
Qu     175073 E=     3311.5986830628 steps=  777 RMS= 0.99895E-03 Markov E=    -398.3702898     t=   703898.6
Qu     175074 E=     -391.8681408222 steps=  677 RMS= 0.96769E-03 Markov E=    -398.3702898     t=   703901.2
Qu     175075 E=     -398.3702833260 steps=  838 RMS= 0.99621E-03 Markov E=    -398.3702898     t=   703904.7
Qu     175076 E=     -397.5299906531 steps=  708 RMS= 0.98639E-03 Markov E=    -398.3702833     t=   703907.3
Qu     175077 E=     -392.8252869044 steps=  530 RMS= 0.87311E-03 Markov E=    -397.5299907     t=   703909.1
Qu     175078 E=     -390.5992794535 steps=  691 RMS= 0.74333E-03 Markov E=    -397.5299907     t=   703911.8
Qu     175079 E=     -392.4073601211 steps=  400 RMS= 0.93932E-03 Markov E=    -397.5299907     t=   703912.9
Qu     175080 E=     -388.6966407366 steps=  679 RMS= 0.87999E-03 Markov E=    -397.5299907     t=   703915.5
WARNING - Quench  175081  did not converge
Qu     175081 E=  2286508.6706313460 steps=10000 RMS=  2.3882     Markov E=    -397.5299907     t=   703968.9
Qu     175082 E=     -390.0510701072 steps=  814 RMS= 0.97487E-03 Markov E=    -397.5299907     t=   703972.2
Qu     175083 E=     -390.0796957298 steps=  624 RMS= 0.88687E-03 Markov E=    -397.5299907     t=   703974.5
Qu     175084 E=     -384.3300505008 steps=  478 RMS= 0.87062E-03 Markov E=    -397.5299907     t=   703976.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175085  did not converge
Qu     175085 E=  1038545.7208687120 steps= 8489 RMS= 0.77055E-02 Markov E=    -397.5299907     t=   704022.4
Qu     175086 E=     -388.1316084014 steps=  743 RMS= 0.83301E-03 Markov E=    -397.5299907     t=   704025.4
Qu     175087 E=     2104.1649632129 steps=  720 RMS= 0.90343E-03 Markov E=    -397.5299907     t=   704028.2
Qu     175088 E=     -394.7871436208 steps=  756 RMS= 0.87928E-03 Markov E=    -397.5299907     t=   704031.2
Qu     175089 E=     3290.4502944071 steps=  806 RMS= 0.91626E-03 Markov E=    -397.5299907     t=   704034.4
Qu     175090 E=     -394.8623059761 steps=  644 RMS= 0.90306E-03 Markov E=    -397.5299907     t=   704036.8
Qu     175091 E=     -390.0102841612 steps=  816 RMS= 0.86826E-03 Markov E=    -397.5299907     t=   704040.1
Qu     175092 E=     -394.7203764967 steps=  651 RMS= 0.95980E-03 Markov E=    -397.5299907     t=   704042.6
Qu     175093 E=     -391.4240599744 steps=  479 RMS= 0.95225E-03 Markov E=    -397.5299907     t=   704044.1
Qu     175094 E=     -398.8434614893 steps=  469 RMS= 0.92840E-03 Markov E=    -397.5299907     t=   704045.6
Qu     175095 E=     -396.8853476173 steps=  472 RMS= 0.99710E-03 Markov E=    -398.8434615     t=   704047.1
Qu     175096 E=     -391.6812246209 steps=  632 RMS= 0.80707E-03 Markov E=    -396.8853476     t=   704049.5
Qu     175097 E=     -391.1739814217 steps=  515 RMS= 0.93498E-03 Markov E=    -396.8853476     t=   704051.2
Qu     175098 E=     -393.5139787141 steps=  615 RMS= 0.76439E-03 Markov E=    -396.8853476     t=   704053.4
Qu     175099 E=     -394.7246910963 steps=  452 RMS= 0.99169E-03 Markov E=    -396.8853476     t=   704054.8
Qu     175100 E=     -386.9101506058 steps=  845 RMS= 0.77176E-03 Markov E=    -396.8853476     t=   704058.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     175101 E=     3286.9533686570 steps=  649 RMS= 0.70098E-03 Markov E=    -396.8853476     t=   704060.8
Qu     175102 E=     -396.8853503533 steps=  457 RMS= 0.79463E-03 Markov E=    -396.8853476     t=   704062.3
Qu     175103 E=     -397.5299014849 steps=  697 RMS= 0.83751E-03 Markov E=    -396.8853504     t=   704064.9
Qu     175104 E=     -398.8434751458 steps=  491 RMS= 0.79464E-03 Markov E=    -397.5299015     t=   704066.5
Qu     175105 E=     -398.3702841985 steps=  533 RMS= 0.89347E-03 Markov E=    -398.8434751     t=   704068.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175106  did not converge
Qu     175106 E=   407212.9435164657 steps= 6063 RMS= 0.90718E-02 Markov E=    -398.3702842     t=   704100.2
Qu     175107 E=     -398.3702865913 steps=  552 RMS= 0.96703E-03 Markov E=    -398.3702842     t=   704102.1
Qu     175108 E=     -398.3702725283 steps=  389 RMS= 0.99206E-03 Markov E=    -398.3702866     t=   704103.2
Qu     175109 E=     -398.3701860663 steps=  403 RMS= 0.79157E-03 Markov E=    -398.3702725     t=   704104.4
Qu     175110 E=     -388.0817069488 steps=  600 RMS= 0.96617E-03 Markov E=    -398.3701861     t=   704106.6
Qu     175111 E=     -388.3895169257 steps=  467 RMS= 0.93964E-03 Markov E=    -398.3701861     t=   704108.1
Qu     175112 E=     -397.5298923812 steps=  383 RMS= 0.84185E-03 Markov E=    -398.3701861     t=   704109.1
Qu     175113 E=     -398.3702564257 steps=  378 RMS= 0.94201E-03 Markov E=    -398.3701861     t=   704110.2
Qu     175114 E=     -392.1315708568 steps=  548 RMS= 0.93489E-03 Markov E=    -398.3702564     t=   704112.1
Qu     175115 E=     -392.9320961585 steps=  730 RMS= 0.62252E-03 Markov E=    -398.3702564     t=   704115.0
Qu     175116 E=     -391.3449376994 steps=  457 RMS= 0.92978E-03 Markov E=    -398.3702564     t=   704116.4
Qu     175117 E=     -398.8434640749 steps=  397 RMS= 0.82647E-03 Markov E=    -398.3702564     t=   704117.5
Qu     175118 E=     -392.1357321906 steps=  584 RMS= 0.92078E-03 Markov E=    -398.8434641     t=   704119.6
Qu     175119 E=     -396.1393899811 steps=  606 RMS= 0.91119E-03 Markov E=    -398.8434641     t=   704121.8
Qu     175120 E=     -389.2455725804 steps=  498 RMS= 0.92932E-03 Markov E=    -398.8434641     t=   704123.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175121  did not converge
Qu     175121 E=     -393.5217453663 steps=  993 RMS= 0.10773     Markov E=    -398.8434641     t=   704127.7
Qu     175122 E=     -398.3702617801 steps=  402 RMS= 0.82570E-03 Markov E=    -398.8434641     t=   704128.9
Qu     175123 E=     -387.7055887076 steps=  425 RMS= 0.88867E-03 Markov E=    -398.8434641     t=   704130.2
Qu     175124 E=     -391.1738976675 steps=  481 RMS= 0.88875E-03 Markov E=    -398.8434641     t=   704131.7
Qu     175125 E=     -398.3702139007 steps=  402 RMS= 0.95201E-03 Markov E=    -398.8434641     t=   704132.9
Qu     175126 E=     -394.4322548486 steps=  615 RMS= 0.98246E-03 Markov E=    -398.3702139     t=   704135.1
Qu     175127 E=     -391.6316588806 steps=  508 RMS= 0.86771E-03 Markov E=    -398.3702139     t=   704136.8
Qu     175128 E=     -390.3689434462 steps=  703 RMS= 0.99864E-03 Markov E=    -398.3702139     t=   704139.5
Qu     175129 E=     -385.9267226398 steps=  935 RMS= 0.70636E-03 Markov E=    -398.3702139     t=   704143.4
Qu     175130 E=     -392.1075935948 steps=  489 RMS= 0.84372E-03 Markov E=    -398.3702139     t=   704144.9
Qu     175131 E=     -391.6670247603 steps=  460 RMS= 0.93144E-03 Markov E=    -398.3702139     t=   704146.4
Qu     175132 E=     -387.7633095300 steps=  536 RMS= 0.86430E-03 Markov E=    -398.3702139     t=   704148.2
Qu     175133 E=     -394.8071376435 steps=  794 RMS= 0.67458E-03 Markov E=    -398.3702139     t=   704151.3
Qu     175134 E=     -398.3702697364 steps=  424 RMS= 0.96905E-03 Markov E=    -398.3702139     t=   704152.6
Qu     175135 E=     -390.2878023295 steps=  422 RMS= 0.99040E-03 Markov E=    -398.3702697     t=   704153.8
Qu     175136 E=     -392.3830009601 steps=  825 RMS= 0.98843E-03 Markov E=    -398.3702697     t=   704157.1
Qu     175137 E=     -398.3702912973 steps=  451 RMS= 0.68871E-03 Markov E=    -398.3702697     t=   704158.5
Qu     175138 E=     -398.3702684281 steps=  460 RMS= 0.86834E-03 Markov E=    -398.3702913     t=   704159.9
Qu     175139 E=     -392.2836172040 steps=  476 RMS= 0.74948E-03 Markov E=    -398.3702684     t=   704161.4
Qu     175140 E=     -389.3032772644 steps=  463 RMS= 0.95433E-03 Markov E=    -398.3702684     t=   704162.9
Qu     175141 E=     -398.3702815600 steps=  482 RMS= 0.77019E-03 Markov E=    -398.3702684     t=   704164.4
Qu     175142 E=     -387.1748364260 steps=  614 RMS= 0.90006E-03 Markov E=    -398.3702816     t=   704166.6
Qu     175143 E=     -398.3702372304 steps=  382 RMS= 0.93181E-03 Markov E=    -398.3702816     t=   704167.6
Qu     175144 E=     -393.0412127069 steps=  648 RMS= 0.72185E-03 Markov E=    -398.3702372     t=   704170.1
Qu     175145 E=     -395.6629506693 steps=  695 RMS= 0.99182E-03 Markov E=    -398.3702372     t=   704172.7
Qu     175146 E=     -395.6885134476 steps=  483 RMS= 0.91513E-03 Markov E=    -398.3702372     t=   704174.3
Qu     175147 E=     -387.1864889502 steps=  750 RMS= 0.81391E-03 Markov E=    -398.3702372     t=   704177.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175148  did not converge
Qu     175148 E=   390365.3399995692 steps= 4530 RMS= 0.65733E-02 Markov E=    -398.3702372     t=   704201.0
Qu     175149 E=     -393.6219862571 steps=  624 RMS= 0.99930E-03 Markov E=    -398.3702372     t=   704203.3
Qu     175150 E=     -381.4556299721 steps=  494 RMS= 0.93502E-03 Markov E=    -398.3702372     t=   704204.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     175151 E=     -398.3702562435 steps=  389 RMS= 0.81752E-03 Markov E=    -398.3702372     t=   704206.0
Qu     175152 E=     -396.7324473027 steps=  593 RMS= 0.97116E-03 Markov E=    -398.3702562     t=   704208.2
Qu     175153 E=     -398.3702880460 steps=  495 RMS= 0.99483E-03 Markov E=    -398.3702562     t=   704209.8
Qu     175154 E=     -393.7812217699 steps=  509 RMS= 0.71796E-03 Markov E=    -398.3702880     t=   704211.5
Qu     175155 E=     -398.3702891537 steps=  475 RMS= 0.94745E-03 Markov E=    -398.3702880     t=   704213.0
Qu     175156 E=     -395.6886184739 steps=  624 RMS= 0.96928E-03 Markov E=    -398.3702892     t=   704215.3
Qu     175157 E=     -361.0690969778 steps=  658 RMS= 0.77641E-03 Markov E=    -395.6886185     t=   704217.8
Qu     175158 E=     -396.2785572267 steps=  607 RMS= 0.69062E-03 Markov E=    -395.6886185     t=   704220.0
Qu     175159 E=     -396.2785479514 steps=  418 RMS= 0.84100E-03 Markov E=    -396.2785572     t=   704221.2
Qu     175160 E=     -393.7405693678 steps=  568 RMS= 0.88350E-03 Markov E=    -396.2785480     t=   704223.3
Qu     175161 E=     -391.9199847874 steps=  504 RMS= 0.99045E-03 Markov E=    -396.2785480     t=   704224.9
Qu     175162 E=     -383.6414322726 steps=  660 RMS= 0.76237E-03 Markov E=    -396.2785480     t=   704227.5
Qu     175163 E=     -393.7405547777 steps=  567 RMS= 0.96718E-03 Markov E=    -396.2785480     t=   704229.6
Qu     175164 E=     -393.9395108953 steps=  546 RMS= 0.83939E-03 Markov E=    -396.2785480     t=   704231.5
Qu     175165 E=     -398.3702851825 steps=  459 RMS= 0.97774E-03 Markov E=    -396.2785480     t=   704232.9
Qu     175166 E=     -398.3702884503 steps=  486 RMS= 0.94871E-03 Markov E=    -398.3702852     t=   704234.5
Qu     175167 E=     -394.8623141078 steps=  457 RMS= 0.93555E-03 Markov E=    -398.3702885     t=   704235.9
Qu     175168 E=     -398.8434774875 steps=  588 RMS= 0.78110E-03 Markov E=    -398.3702885     t=   704238.0
Qu     175169 E=     -395.6886135835 steps=  580 RMS= 0.84381E-03 Markov E=    -398.8434775     t=   704240.1
Qu     175170 E=     -387.6175921307 steps=  698 RMS= 0.84445E-03 Markov E=    -398.8434775     t=   704242.8
Qu     175171 E=     -392.6866793284 steps=  518 RMS= 0.85140E-03 Markov E=    -398.8434775     t=   704244.5
Qu     175172 E=     -391.1739778368 steps=  618 RMS= 0.78843E-03 Markov E=    -398.8434775     t=   704246.8
Qu     175173 E=     -396.8853616478 steps=  433 RMS= 0.86079E-03 Markov E=    -398.8434775     t=   704248.1
Qu     175174 E=     -396.8852766965 steps=  382 RMS= 0.68264E-03 Markov E=    -398.8434775     t=   704249.2
Qu     175175 E=     -391.7597597811 steps=  691 RMS= 0.98414E-03 Markov E=    -398.8434775     t=   704251.8
Qu     175176 E=     -398.3702865438 steps=  866 RMS= 0.76068E-03 Markov E=    -398.8434775     t=   704255.4
Qu     175177 E=     -392.1609330867 steps=  641 RMS= 0.99901E-03 Markov E=    -398.3702865     t=   704257.8
Qu     175178 E=     -396.5987426110 steps=  576 RMS= 0.89551E-03 Markov E=    -398.3702865     t=   704259.9
Qu     175179 E=     -396.8852295622 steps=  426 RMS= 0.87729E-03 Markov E=    -398.3702865     t=   704261.1
Qu     175180 E=     -389.2455241666 steps=  480 RMS= 0.94012E-03 Markov E=    -396.8852296     t=   704262.6
Qu     175181 E=     -394.8623350039 steps=  490 RMS= 0.97616E-03 Markov E=    -396.8852296     t=   704264.2
WARNING - Quench  175182  did not converge
Qu     175182 E=  2656465.9051852860 steps=10000 RMS=  2.1209     Markov E=    -396.8852296     t=   704317.4
Qu     175183 E=     -395.8605306380 steps=  670 RMS= 0.81376E-03 Markov E=    -396.8852296     t=   704319.9
Qu     175184 E=     -396.8853596565 steps=  491 RMS= 0.88488E-03 Markov E=    -396.8852296     t=   704321.5
Qu     175185 E=     -398.3702899629 steps=  697 RMS= 0.96508E-03 Markov E=    -396.8853597     t=   704324.2
Qu     175186 E=     -393.0175399540 steps=  513 RMS= 0.92137E-03 Markov E=    -398.3702900     t=   704325.9
Qu     175187 E=     -394.7140491040 steps=  363 RMS= 0.98238E-03 Markov E=    -398.3702900     t=   704326.9
Qu     175188 E=     -398.3702817202 steps=  426 RMS= 0.97792E-03 Markov E=    -398.3702900     t=   704328.2
Qu     175189 E=     -398.3702565118 steps=  447 RMS= 0.94157E-03 Markov E=    -398.3702817     t=   704329.6
Qu     175190 E=     -398.3702880041 steps=  555 RMS= 0.78774E-03 Markov E=    -398.3702565     t=   704331.5
Qu     175191 E=     -397.5299124580 steps=  342 RMS= 0.92000E-03 Markov E=    -398.3702880     t=   704332.4
Qu     175192 E=     -379.0304218764 steps=  639 RMS= 0.69877E-03 Markov E=    -397.5299125     t=   704334.7
Qu     175193 E=     -389.0120227050 steps=  800 RMS= 0.96774E-03 Markov E=    -397.5299125     t=   704337.9
Qu     175194 E=     2105.1083663076 steps=  452 RMS= 0.85476E-03 Markov E=    -397.5299125     t=   704339.3
Qu     175195 E=     -392.1076096672 steps=  540 RMS= 0.98131E-03 Markov E=    -397.5299125     t=   704341.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175196  did not converge
Qu     175196 E=   430216.7920283338 steps= 8819 RMS= 0.16124E-01 Markov E=    -392.1076097     t=   704388.8
Qu     175197 E=     -391.8463254787 steps=  613 RMS= 0.96585E-03 Markov E=    -392.1076097     t=   704391.0
Qu     175198 E=     -391.7953460869 steps=  731 RMS= 0.92770E-03 Markov E=    -391.8463255     t=   704393.9
Qu     175199 E=     -386.0013435065 steps=  626 RMS= 0.82262E-03 Markov E=    -391.7953461     t=   704396.2
Qu     175200 E=     -382.8239975163 steps=  682 RMS= 0.68620E-03 Markov E=    -391.7953461     t=   704398.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     175201 E=     -391.8755156602 steps=  467 RMS= 0.90100E-03 Markov E=    -391.7953461     t=   704400.3
Qu     175202 E=     -392.4930418019 steps=  664 RMS= 0.91660E-03 Markov E=    -391.8755157     t=   704402.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175203  did not converge
Qu     175203 E=     -389.8700224156 steps=  986 RMS= 0.29146E-01 Markov E=    -392.4930418     t=   704407.0
Qu     175204 E=     -392.5125667030 steps=  421 RMS= 0.85796E-03 Markov E=    -392.4930418     t=   704408.3
Qu     175205 E=     -392.5125687042 steps=  443 RMS= 0.83446E-03 Markov E=    -392.5125667     t=   704409.6
Qu     175206 E=     -385.0509462674 steps=  585 RMS= 0.94519E-03 Markov E=    -392.5125687     t=   704411.7
Qu     175207 E=     -392.5125772165 steps=  458 RMS= 0.89740E-03 Markov E=    -392.5125687     t=   704413.1
Qu     175208 E=     -392.5125478015 steps=  650 RMS= 0.82369E-03 Markov E=    -392.5125772     t=   704415.5
Qu     175209 E=     -392.5125816325 steps=  546 RMS= 0.76391E-03 Markov E=    -392.5125478     t=   704417.4
Qu     175210 E=     -387.1303802964 steps=  637 RMS= 0.87083E-03 Markov E=    -392.5125816     t=   704419.8
Qu     175211 E=     -384.1566267144 steps=  910 RMS= 0.94556E-03 Markov E=    -392.5125816     t=   704423.4
Qu     175212 E=     -390.8809315790 steps=  905 RMS= 0.73754E-03 Markov E=    -392.5125816     t=   704427.2
Qu     175213 E=     -390.8808941857 steps=  549 RMS= 0.86252E-03 Markov E=    -390.8809316     t=   704429.0
Qu     175214 E=     -391.7471563525 steps=  532 RMS= 0.86963E-03 Markov E=    -390.8808942     t=   704430.8
Qu     175215 E=     -390.8053042115 steps=  948 RMS= 0.98276E-03 Markov E=    -391.7471564     t=   704434.7
Qu     175216 E=     -392.2605182087 steps=  734 RMS= 0.95326E-03 Markov E=    -391.7471564     t=   704437.5
Qu     175217 E=     -387.8752988012 steps=  642 RMS= 0.93143E-03 Markov E=    -392.2605182     t=   704439.8
Qu     175218 E=     -387.1633745331 steps=  665 RMS= 0.68007E-03 Markov E=    -392.2605182     t=   704442.3
Qu     175219 E=     -389.4783753106 steps=  945 RMS= 0.93794E-03 Markov E=    -392.2605182     t=   704446.2
Qu     175220 E=     -374.5142283070 steps=  939 RMS= 0.85389E-03 Markov E=    -392.2605182     t=   704450.0
Qu     175221 E=     -392.2605023398 steps=  526 RMS= 0.89197E-03 Markov E=    -392.2605182     t=   704451.8
Qu     175222 E=     -392.2604492185 steps=  412 RMS= 0.97967E-03 Markov E=    -392.2605023     t=   704452.9
Qu     175223 E=     -391.7894554814 steps=  745 RMS= 0.99922E-03 Markov E=    -392.2604492     t=   704455.8
Qu     175224 E=     -391.9637664643 steps=  639 RMS= 0.85214E-03 Markov E=    -392.2604492     t=   704458.1
Qu     175225 E=     -379.2292623822 steps=  529 RMS= 0.67979E-03 Markov E=    -391.9637665     t=   704459.9
Qu     175226 E=     -390.8058193338 steps=  932 RMS= 0.60548E-03 Markov E=    -391.9637665     t=   704463.8
Qu     175227 E=     -393.2695400546 steps=  706 RMS= 0.97562E-03 Markov E=    -391.9637665     t=   704466.5
Qu     175228 E=     -392.0997869563 steps=  529 RMS= 0.99391E-03 Markov E=    -393.2695401     t=   704468.2
Qu     175229 E=     -384.4528656481 steps=  700 RMS= 0.81724E-03 Markov E=    -392.0997870     t=   704470.8
Qu     175230 E=     -392.0993227758 steps=  395 RMS= 0.99075E-03 Markov E=    -392.0997870     t=   704471.9
Qu     175231 E=     -390.6509422887 steps=  760 RMS= 0.37307E-03 Markov E=    -392.0993228     t=   704474.9
Qu     175232 E=     -392.0993784426 steps=  491 RMS= 0.93111E-03 Markov E=    -392.0993228     t=   704476.4
Qu     175233 E=     -392.0993629245 steps=  479 RMS= 0.89641E-03 Markov E=    -392.0993784     t=   704477.9
Qu     175234 E=     -390.5213078826 steps=  814 RMS= 0.83558E-03 Markov E=    -392.0993629     t=   704481.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175235  did not converge
Qu     175235 E=     -373.0763974573 steps=  995 RMS= 0.11941E-01 Markov E=    -390.5213079     t=   704485.4
Qu     175236 E=     -392.7478586546 steps=  599 RMS= 0.99130E-03 Markov E=    -390.5213079     t=   704487.5
Qu     175237 E=     -391.0964639652 steps=  348 RMS= 0.93871E-03 Markov E=    -392.7478587     t=   704488.4
Qu     175238 E=     -390.5213027272 steps=  651 RMS= 0.78629E-03 Markov E=    -391.0964640     t=   704490.8
Qu     175239 E=     -392.3716450944 steps=  640 RMS= 0.75149E-03 Markov E=    -390.5213027     t=   704493.2
Qu     175240 E=     -387.8792806787 steps=  642 RMS= 0.75311E-03 Markov E=    -392.3716451     t=   704495.5
Qu     175241 E=     -390.5212526665 steps=  720 RMS= 0.80537E-03 Markov E=    -392.3716451     t=   704498.3
Qu     175242 E=     -381.6835301076 steps=  784 RMS= 0.90950E-03 Markov E=    -392.3716451     t=   704501.4
Qu     175243 E=     -390.5212638246 steps=  626 RMS= 0.77039E-03 Markov E=    -392.3716451     t=   704503.7
Qu     175244 E=     -391.0971296401 steps=  949 RMS= 0.88714E-03 Markov E=    -390.5212638     t=   704507.5
Qu     175245 E=     -389.1026603639 steps=  493 RMS= 0.79714E-03 Markov E=    -391.0971296     t=   704509.1
Qu     175246 E=     -391.0966478181 steps=  627 RMS= 0.87862E-03 Markov E=    -391.0971296     t=   704511.3
Qu     175247 E=     -394.4799915342 steps=  615 RMS= 0.97760E-03 Markov E=    -391.0966478     t=   704513.6
Qu     175248 E=     -389.1082025751 steps=  636 RMS= 0.96321E-03 Markov E=    -394.4799915     t=   704516.0
Qu     175249 E=     -394.4799857005 steps=  419 RMS= 0.85367E-03 Markov E=    -394.4799915     t=   704517.2
Qu     175250 E=     -390.2248722265 steps=  344 RMS= 0.77667E-03 Markov E=    -394.4799857     t=   704518.1
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     175251 E=     -384.8281749086 steps=  640 RMS= 0.90140E-03 Markov E=    -394.4799857     t=   704520.5
Qu     175252 E=     -388.9133713687 steps=  395 RMS= 0.72769E-03 Markov E=    -394.4799857     t=   704521.6
Qu     175253 E=     -394.4799722058 steps=  470 RMS= 0.97065E-03 Markov E=    -394.4799857     t=   704523.2
Qu     175254 E=     -383.2870352429 steps=  845 RMS= 0.85622E-03 Markov E=    -394.4799722     t=   704526.7
Qu     175255 E=     -391.3065617633 steps=  491 RMS= 0.86861E-03 Markov E=    -394.4799722     t=   704528.3
Qu     175256 E=     -394.8224249616 steps=  418 RMS= 0.78553E-03 Markov E=    -394.4799722     t=   704529.6
Qu     175257 E=     -393.2398827781 steps=  482 RMS= 0.75192E-03 Markov E=    -394.8224250     t=   704531.1
Qu     175258 E=     -389.5377853059 steps=  827 RMS= 0.86138E-03 Markov E=    -394.8224250     t=   704534.5
Qu     175259 E=     -390.5704600919 steps=  434 RMS= 0.90879E-03 Markov E=    -394.8224250     t=   704535.8
Qu     175260 E=     -394.8224250599 steps=  684 RMS= 0.91141E-03 Markov E=    -394.8224250     t=   704538.4
Qu     175261 E=     3299.3185950606 steps= 1185 RMS= 0.73608E-03 Markov E=    -394.8224251     t=   704543.8
Qu     175262 E=     -388.4485693897 steps=  442 RMS= 0.94491E-03 Markov E=    -394.8224251     t=   704545.1
Qu     175263 E=     -390.6872121285 steps=  742 RMS= 0.94301E-03 Markov E=    -394.8224251     t=   704548.1
Qu     175264 E=     -381.3203857746 steps=  830 RMS= 0.92614E-03 Markov E=    -394.8224251     t=   704551.5
Qu     175265 E=     -375.7099122446 steps=  676 RMS= 0.86005E-03 Markov E=    -394.8224251     t=   704554.0
Qu     175266 E=     -388.7738617144 steps=  557 RMS= 0.86281E-03 Markov E=    -394.8224251     t=   704556.0
Qu     175267 E=     -390.9338322702 steps=  431 RMS= 0.73738E-03 Markov E=    -394.8224251     t=   704557.3
Qu     175268 E=     -394.8224023430 steps=  292 RMS= 0.85279E-03 Markov E=    -394.8224251     t=   704558.0
WARNING - Quench  175269  did not converge
Qu     175269 E=  1877722.5588042660 steps=10000 RMS= 0.52365     Markov E=    -394.8224023     t=   704611.7
Qu     175270 E=     -381.6449325118 steps=  812 RMS= 0.96907E-03 Markov E=    -394.8224023     t=   704615.0
Qu     175271 E=     -387.9497820485 steps=  620 RMS= 0.93439E-03 Markov E=    -394.8224023     t=   704617.2
Qu     175272 E=     -386.6483018486 steps=  616 RMS= 0.99721E-03 Markov E=    -394.8224023     t=   704619.5
Qu     175273 E=     -390.7204913672 steps=  626 RMS= 0.93723E-03 Markov E=    -394.8224023     t=   704621.8
WARNING - Quench  175274  did not converge
Qu     175274 E=  1450596.6874684550 steps=10000 RMS=  2.0654     Markov E=    -394.8224023     t=   704675.9
Qu     175275 E=     -388.3763021753 steps=  862 RMS= 0.93618E-03 Markov E=    -394.8224023     t=   704679.4
Qu     175276 E=     -382.6153960865 steps=  650 RMS= 0.80802E-03 Markov E=    -394.8224023     t=   704681.9
Qu     175277 E=     -384.1318157204 steps=  807 RMS= 0.73775E-03 Markov E=    -394.8224023     t=   704685.0
Qu     175278 E=     -394.8223230179 steps=  389 RMS= 0.96829E-03 Markov E=    -394.8224023     t=   704686.2
Qu     175279 E=     2534.0889296937 steps= 1431 RMS= 0.79240E-03 Markov E=    -394.8223230     t=   704692.6
Qu     175280 E=     -394.8222784327 steps=  440 RMS= 0.81651E-03 Markov E=    -394.8223230     t=   704693.9
Qu     175281 E=     -394.8224210522 steps=  530 RMS= 0.91292E-03 Markov E=    -394.8222784     t=   704695.7
Qu     175282 E=     -389.2135528400 steps=  601 RMS= 0.98941E-03 Markov E=    -394.8224211     t=   704697.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175283  did not converge
Qu     175283 E=  1071812.6060118410 steps= 6105 RMS= 0.43375E-01 Markov E=    -394.8224211     t=   704730.7
Qu     175284 E=     -389.3948023934 steps=  532 RMS= 0.86884E-03 Markov E=    -394.8224211     t=   704732.5
Qu     175285 E=     -386.5467277172 steps=  442 RMS= 0.89808E-03 Markov E=    -394.8224211     t=   704733.9
Qu     175286 E=     -381.8218673534 steps=  698 RMS= 0.73920E-03 Markov E=    -394.8224211     t=   704736.6
Qu     175287 E=     -387.6265267072 steps=  802 RMS= 0.61626E-03 Markov E=    -394.8224211     t=   704739.8
Qu     175288 E=     -388.4486383278 steps=  496 RMS= 0.66132E-03 Markov E=    -394.8224211     t=   704741.5
Qu     175289 E=     -394.8224227662 steps=  402 RMS= 0.81595E-03 Markov E=    -394.8224211     t=   704742.6
Qu     175290 E=     -394.8224201256 steps=  433 RMS= 0.99934E-03 Markov E=    -394.8224228     t=   704744.0
Qu     175291 E=     -382.2989076192 steps=  684 RMS= 0.87786E-03 Markov E=    -394.8224201     t=   704746.6
Qu     175292 E=     -391.1489328825 steps=  552 RMS= 0.96408E-03 Markov E=    -394.8224201     t=   704748.4
Qu     175293 E=     -396.1849656498 steps=  460 RMS= 0.92535E-03 Markov E=    -394.8224201     t=   704749.8
Qu     175294 E=     -389.5121401588 steps=  972 RMS= 0.83732E-03 Markov E=    -396.1849656     t=   704754.0
Qu     175295 E=     -392.8349769266 steps=  391 RMS= 0.89567E-03 Markov E=    -396.1849656     t=   704755.1
Qu     175296 E=     -390.1299626825 steps=  429 RMS= 0.90070E-03 Markov E=    -396.1849656     t=   704756.3
Qu     175297 E=     -378.9286346192 steps=  482 RMS= 0.72411E-03 Markov E=    -396.1849656     t=   704757.9
Qu     175298 E=     -397.1863541813 steps=  835 RMS= 0.94158E-03 Markov E=    -396.1849656     t=   704761.3
Qu     175299 E=     -385.2745930224 steps=  703 RMS= 0.86653E-03 Markov E=    -397.1863542     t=   704764.0
Qu     175300 E=     -397.1863981812 steps=  739 RMS= 0.96895E-03 Markov E=    -397.1863542     t=   704766.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     175301 E=     -398.2718739231 steps=  463 RMS= 0.99195E-03 Markov E=    -397.1863982     t=   704768.4
Qu     175302 E=     1565.4143486260 steps=  531 RMS= 0.74183E-03 Markov E=    -398.2718739     t=   704770.2
Qu     175303 E=     -386.7682528079 steps=  541 RMS= 0.92885E-03 Markov E=    -398.2718739     t=   704772.1
Qu     175304 E=     -389.2724253283 steps=  660 RMS= 0.82400E-03 Markov E=    -398.2718739     t=   704774.5
Qu     175305 E=     -394.9097657133 steps=  604 RMS= 0.85799E-03 Markov E=    -398.2718739     t=   704776.7
Qu     175306 E=     -382.6704942135 steps=  575 RMS= 0.79751E-03 Markov E=    -394.9097657     t=   704778.7
Qu     175307 E=     -389.5353364672 steps=  639 RMS= 0.93070E-03 Markov E=    -394.9097657     t=   704781.1
Qu     175308 E=     -391.8824312432 steps=  438 RMS= 0.90662E-03 Markov E=    -394.9097657     t=   704782.4
Qu     175309 E=     -392.0988540457 steps=  724 RMS= 0.73476E-03 Markov E=    -394.9097657     t=   704785.2
Qu     175310 E=     -390.1799117037 steps=  475 RMS= 0.97277E-03 Markov E=    -394.9097657     t=   704786.7
Qu     175311 E=     -391.9423238576 steps=  570 RMS= 0.89024E-03 Markov E=    -394.9097657     t=   704788.7
Qu     175312 E=     -391.2199961351 steps=  601 RMS= 0.71713E-03 Markov E=    -394.9097657     t=   704790.8
Qu     175313 E=     -391.8823966981 steps=  491 RMS= 0.89680E-03 Markov E=    -394.9097657     t=   704792.4
Qu     175314 E=     -391.8823928344 steps=  527 RMS= 0.83114E-03 Markov E=    -391.8823967     t=   704794.1
Qu     175315 E=     -394.9096344302 steps=  678 RMS= 0.84537E-03 Markov E=    -391.8823928     t=   704796.7
Qu     175316 E=     -384.5760056627 steps=  498 RMS= 0.93492E-03 Markov E=    -394.9096344     t=   704798.2
Qu     175317 E=     -397.3640032564 steps=  693 RMS= 0.80848E-03 Markov E=    -394.9096344     t=   704800.9
Qu     175318 E=     -389.0091239217 steps=  642 RMS= 0.91188E-03 Markov E=    -397.3640033     t=   704803.2
Qu     175319 E=     -397.3584040271 steps=  414 RMS= 0.95793E-03 Markov E=    -397.3640033     t=   704804.4
Qu     175320 E=     -397.3584317542 steps=  738 RMS= 0.98179E-03 Markov E=    -397.3584040     t=   704807.3
Qu     175321 E=     -380.5899556985 steps= 1052 RMS= 0.97805E-03 Markov E=    -397.3584318     t=   704811.8
Qu     175322 E=     -398.2718724986 steps=  592 RMS= 0.95764E-03 Markov E=    -397.3584318     t=   704813.9
Qu     175323 E=     -398.2718818638 steps=  584 RMS= 0.98570E-03 Markov E=    -398.2718725     t=   704815.9
WARNING - Quench  175324  did not converge
Qu     175324 E=  1009980.8893784510 steps=10000 RMS= 0.68093     Markov E=    -398.2718819     t=   704868.8
Qu     175325 E=     -391.7301802908 steps=  460 RMS= 0.83870E-03 Markov E=    -398.2718819     t=   704870.2
Qu     175326 E=     -398.2718590232 steps=  656 RMS= 0.95269E-03 Markov E=    -398.2718819     t=   704872.7
Qu     175327 E=     -387.9031440258 steps=  655 RMS= 0.98303E-03 Markov E=    -398.2718590     t=   704875.2
Qu     175328 E=     -398.2718742606 steps=  588 RMS= 0.99236E-03 Markov E=    -398.2718590     t=   704877.3
Qu     175329 E=     -398.2718579715 steps=  648 RMS= 0.84781E-03 Markov E=    -398.2718743     t=   704879.7
Qu     175330 E=     -398.2718695080 steps=  751 RMS= 0.71593E-03 Markov E=    -398.2718580     t=   704882.6
Qu     175331 E=     -392.0988222160 steps=  455 RMS= 0.96611E-03 Markov E=    -398.2718695     t=   704884.0
Qu     175332 E=     -394.9097281894 steps=  642 RMS= 0.96943E-03 Markov E=    -398.2718695     t=   704886.4
Qu     175333 E=     -397.3584237578 steps=  745 RMS= 0.74339E-03 Markov E=    -398.2718695     t=   704889.3
WARNING - Quench  175334  did not converge
Qu     175334 E=  1731887.9618642870 steps=10000 RMS=  5.0945     Markov E=    -398.2718695     t=   704941.0
Qu     175335 E=     -390.7676301740 steps=  913 RMS= 0.89496E-03 Markov E=    -398.2718695     t=   704944.9
Qu     175336 E=     -384.2708044168 steps=  518 RMS= 0.99599E-03 Markov E=    -398.2718695     t=   704946.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175337  did not converge
Qu     175337 E=   554240.3356357071 steps= 7798 RMS= 0.71195E-01 Markov E=    -398.2718695     t=   704989.1
Qu     175338 E=     -393.9387907812 steps=  477 RMS= 0.94315E-03 Markov E=    -398.2718695     t=   704990.6
Qu     175339 E=     -389.2181829628 steps=  910 RMS= 0.86627E-03 Markov E=    -398.2718695     t=   704994.4
Qu     175340 E=     -392.6261204297 steps=  617 RMS= 0.95286E-03 Markov E=    -398.2718695     t=   704996.6
Qu     175341 E=     -392.9282161002 steps=  921 RMS= 0.61728E-03 Markov E=    -398.2718695     t=   705000.5
Qu     175342 E=     -389.3069344263 steps=  928 RMS= 0.81544E-03 Markov E=    -398.2718695     t=   705004.4
Qu     175343 E=     -398.2718800995 steps=  481 RMS= 0.80300E-03 Markov E=    -398.2718695     t=   705006.0
Qu     175344 E=     -398.2718689937 steps=  456 RMS= 0.99755E-03 Markov E=    -398.2718801     t=   705007.4
Qu     175345 E=     -394.0087496598 steps=  610 RMS= 0.92759E-03 Markov E=    -398.2718690     t=   705009.6
Qu     175346 E=     -377.2754377119 steps=  926 RMS= 0.97956E-03 Markov E=    -398.2718690     t=   705013.5
Qu     175347 E=     -394.9097417888 steps=  440 RMS= 0.84272E-03 Markov E=    -398.2718690     t=   705014.8
Qu     175348 E=     -390.0941446112 steps=  628 RMS= 0.55519E-03 Markov E=    -398.2718690     t=   705017.1
Qu     175349 E=     -381.9824304929 steps=  635 RMS= 0.67514E-03 Markov E=    -398.2718690     t=   705019.5
Qu     175350 E=     -398.2718418493 steps=  476 RMS= 0.96336E-03 Markov E=    -398.2718690     t=   705021.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     175351 E=     -387.6611138336 steps=  866 RMS= 0.75235E-03 Markov E=    -398.2718418     t=   705024.6
Qu     175352 E=     -390.0390883700 steps=  493 RMS= 0.98878E-03 Markov E=    -398.2718418     t=   705026.2
WARNING - Quench  175353  did not converge
Qu     175353 E= 13595750.7237773800 steps=10000 RMS=  44.309     Markov E=    -398.2718418     t=   705083.2
Qu     175354 E=     -387.4169960145 steps=  737 RMS= 0.75763E-03 Markov E=    -398.2718418     t=   705086.1
Qu     175355 E=     -397.3584442777 steps= 1228 RMS= 0.81884E-03 Markov E=    -398.2718418     t=   705091.6
Qu     175356 E=     -395.0986640223 steps=  909 RMS= 0.96676E-03 Markov E=    -398.2718418     t=   705095.4
Qu     175357 E=     -390.5077909795 steps=  932 RMS= 0.94924E-03 Markov E=    -398.2718418     t=   705099.1
Qu     175358 E=     -392.9280737087 steps=  499 RMS= 0.91756E-03 Markov E=    -398.2718418     t=   705100.8
Qu     175359 E=     -394.5821088772 steps=  735 RMS= 0.93745E-03 Markov E=    -398.2718418     t=   705103.6
Qu     175360 E=     -387.9763214347 steps=  608 RMS= 0.95626E-03 Markov E=    -398.2718418     t=   705105.9
Qu     175361 E=     -392.9280685547 steps=  748 RMS= 0.91302E-03 Markov E=    -398.2718418     t=   705108.8
Qu     175362 E=     -389.9487157728 steps=  633 RMS= 0.81722E-03 Markov E=    -398.2718418     t=   705111.1
Qu     175363 E=     -394.5820832660 steps=  825 RMS= 0.76811E-03 Markov E=    -398.2718418     t=   705114.4
Qu     175364 E=     -392.9279900991 steps=  437 RMS= 0.91841E-03 Markov E=    -398.2718418     t=   705115.7
Qu     175365 E=     -398.2718867922 steps=  782 RMS= 0.95674E-03 Markov E=    -398.2718418     t=   705118.9
Qu     175366 E=     -398.2718837191 steps=  556 RMS= 0.76938E-03 Markov E=    -398.2718868     t=   705120.8
Qu     175367 E=     -377.6708164046 steps=  855 RMS= 0.97339E-03 Markov E=    -398.2718837     t=   705124.4
Qu     175368 E=     -398.2806166265 steps=  666 RMS= 0.91061E-03 Markov E=    -398.2718837     t=   705126.9
Qu     175369 E=     -392.0987651500 steps=  435 RMS= 0.81379E-03 Markov E=    -398.2806166     t=   705128.2
Qu     175370 E=     -393.4818240217 steps=  596 RMS= 0.90533E-03 Markov E=    -398.2806166     t=   705130.4
Qu     175371 E=     -398.2718868722 steps=  689 RMS= 0.99888E-03 Markov E=    -398.2806166     t=   705133.0
Qu     175372 E=     -398.2718645971 steps=  585 RMS= 0.94092E-03 Markov E=    -398.2718869     t=   705135.1
Qu     175373 E=     -398.2718833178 steps=  525 RMS= 0.98361E-03 Markov E=    -398.2718646     t=   705136.9
Qu     175374 E=     -398.2718846026 steps=  650 RMS= 0.89094E-03 Markov E=    -398.2718833     t=   705139.3
Qu     175375 E=     -397.3584362436 steps=  774 RMS= 0.90994E-03 Markov E=    -398.2718846     t=   705142.4
Qu     175376 E=     -397.3583989323 steps=  585 RMS= 0.92176E-03 Markov E=    -398.2718846     t=   705144.5
Qu     175377 E=     -395.4560256277 steps=  485 RMS= 0.99313E-03 Markov E=    -397.3583989     t=   705146.1
Qu     175378 E=     -388.9128446782 steps=  897 RMS= 0.81934E-03 Markov E=    -395.4560256     t=   705149.8
Qu     175379 E=     -394.9501568298 steps= 1097 RMS= 0.87479E-03 Markov E=    -395.4560256     t=   705154.7
Qu     175380 E=     -398.2718880253 steps=  689 RMS= 0.94051E-03 Markov E=    -394.9501568     t=   705157.3
Qu     175381 E=     -392.9280850528 steps=  618 RMS= 0.80940E-03 Markov E=    -398.2718880     t=   705159.6
Qu     175382 E=     -391.1909433383 steps=  746 RMS= 0.92021E-03 Markov E=    -398.2718880     t=   705162.5
Qu     175383 E=     -397.7596564202 steps=  452 RMS= 0.98966E-03 Markov E=    -398.2718880     t=   705163.9
Qu     175384 E=     -382.9541519706 steps=  824 RMS= 0.96727E-03 Markov E=    -397.7596564     t=   705167.2
Qu     175385 E=     -386.9504952095 steps=  578 RMS= 0.98893E-03 Markov E=    -397.7596564     t=   705169.2
Qu     175386 E=     -391.5715834616 steps=  830 RMS= 0.78317E-03 Markov E=    -397.7596564     t=   705172.6
Qu     175387 E=     -391.7703782096 steps=  475 RMS= 0.74434E-03 Markov E=    -397.7596564     t=   705174.0
Qu     175388 E=     -398.0979184909 steps=  394 RMS= 0.77058E-03 Markov E=    -397.7596564     t=   705175.1
Qu     175389 E=     -397.7576688280 steps=  558 RMS= 0.93265E-03 Markov E=    -398.0979185     t=   705177.0
Qu     175390 E=     -391.1348948307 steps=  987 RMS= 0.82723E-03 Markov E=    -397.7576688     t=   705181.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175391  did not converge
Qu     175391 E=   402241.4233000921 steps= 6442 RMS= 0.10709E-01 Markov E=    -397.7576688     t=   705214.7
Qu     175392 E=     -397.7577220480 steps=  401 RMS= 0.80994E-03 Markov E=    -397.7576688     t=   705215.8
Qu     175393 E=     -392.3906361557 steps=  707 RMS= 0.91820E-03 Markov E=    -397.7577220     t=   705218.6
Qu     175394 E=     -388.7616263523 steps=  608 RMS= 0.59915E-03 Markov E=    -397.7577220     t=   705220.7
Qu     175395 E=     -397.7577319438 steps=  560 RMS= 0.93826E-03 Markov E=    -397.7577220     t=   705222.6
Qu     175396 E=     -389.0121503277 steps=  941 RMS= 0.96636E-03 Markov E=    -397.7577319     t=   705226.6
Qu     175397 E=     -397.7577350659 steps=  454 RMS= 0.84766E-03 Markov E=    -397.7577319     t=   705228.0
Qu     175398 E=     -398.0979509996 steps=  408 RMS= 0.74291E-03 Markov E=    -397.7577351     t=   705229.1
Qu     175399 E=     -391.7703603812 steps=  708 RMS= 0.88800E-03 Markov E=    -398.0979510     t=   705231.9
Qu     175400 E=     -384.7424169878 steps=  519 RMS= 0.96963E-03 Markov E=    -398.0979510     t=   705233.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     175401 E=     -391.4683848841 steps=  651 RMS= 0.95976E-03 Markov E=    -398.0979510     t=   705236.0
Qu     175402 E=     -393.1963959192 steps=  690 RMS= 0.99710E-03 Markov E=    -398.0979510     t=   705238.6
Qu     175403 E=     -388.4926339468 steps=  725 RMS= 0.90861E-03 Markov E=    -398.0979510     t=   705241.4
Qu     175404 E=     3288.6340046386 steps=  761 RMS= 0.97814E-03 Markov E=    -398.0979510     t=   705244.3
Qu     175405 E=     -383.9407863299 steps=  492 RMS= 0.94354E-03 Markov E=    -398.0979510     t=   705245.9
Qu     175406 E=     -389.1193756629 steps=  650 RMS= 0.73945E-03 Markov E=    -398.0979510     t=   705248.2
Qu     175407 E=     -378.3050523995 steps=  674 RMS= 0.80192E-03 Markov E=    -398.0979510     t=   705250.7
Qu     175408 E=     -394.3769109019 steps= 1100 RMS= 0.90982E-03 Markov E=    -398.0979510     t=   705255.4
Qu     175409 E=     -393.5335835371 steps=  602 RMS= 0.91074E-03 Markov E=    -398.0979510     t=   705257.5
Qu     175410 E=     -383.6988203388 steps=  549 RMS= 0.85655E-03 Markov E=    -398.0979510     t=   705259.3
Qu     175411 E=     -394.5169057454 steps= 1013 RMS= 0.66871E-03 Markov E=    -398.0979510     t=   705263.6
Qu     175412 E=     -391.5073813070 steps=  718 RMS= 0.93516E-03 Markov E=    -398.0979510     t=   705266.3
Qu     175413 E=     -379.7935064189 steps=  806 RMS= 0.68134E-03 Markov E=    -398.0979510     t=   705269.4
Qu     175414 E=     -398.0979685090 steps=  742 RMS= 0.87385E-03 Markov E=    -398.0979510     t=   705272.2
Qu     175415 E=     -390.0086877343 steps=  723 RMS= 0.90708E-03 Markov E=    -398.0979685     t=   705274.9
Qu     175416 E=     -382.1606957993 steps=  803 RMS= 0.94966E-03 Markov E=    -398.0979685     t=   705278.0
Qu     175417 E=     -388.7615458068 steps=  713 RMS= 0.87313E-03 Markov E=    -398.0979685     t=   705280.7
Qu     175418 E=     -385.8864020646 steps=  768 RMS= 0.88977E-03 Markov E=    -398.0979685     t=   705283.7
Qu     175419 E=     -392.7564944041 steps=  728 RMS= 0.93588E-03 Markov E=    -398.0979685     t=   705286.4
Qu     175420 E=     -384.3385764562 steps=  522 RMS= 0.95664E-03 Markov E=    -398.0979685     t=   705288.1
Qu     175421 E=     -391.7790261667 steps=  913 RMS= 0.73243E-03 Markov E=    -398.0979685     t=   705291.9
Qu     175422 E=     -398.0978875613 steps=  432 RMS= 0.81754E-03 Markov E=    -398.0979685     t=   705293.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175423  did not converge
Qu     175423 E=  1877706.4497519700 steps= 8917 RMS= 0.48079E-01 Markov E=    -398.0978876     t=   705342.5
Qu     175424 E=     -393.9038748933 steps=  622 RMS= 0.96590E-03 Markov E=    -398.0978876     t=   705344.8
Qu     175425 E=     -390.0087880011 steps=  797 RMS= 0.92199E-03 Markov E=    -398.0978876     t=   705347.9
WARNING - Quench  175426  did not converge
Qu     175426 E=  1011532.8683370460 steps=10000 RMS=  14.853     Markov E=    -398.0978876     t=   705402.4
Qu     175427 E=     -392.3916585528 steps=  644 RMS= 0.89009E-03 Markov E=    -398.0978876     t=   705404.8
Qu     175428 E=     -394.0669924640 steps=  679 RMS= 0.80616E-03 Markov E=    -398.0978876     t=   705407.5
Qu     175429 E=     -398.0979405120 steps=  419 RMS= 0.94501E-03 Markov E=    -398.0978876     t=   705408.7
Qu     175430 E=     -391.7704219463 steps=  673 RMS= 0.60532E-03 Markov E=    -398.0979405     t=   705411.2
Qu     175431 E=     -392.0571465429 steps=  818 RMS= 0.76650E-03 Markov E=    -398.0979405     t=   705414.5
Qu     175432 E=     -384.3024606163 steps=  688 RMS= 0.69165E-03 Markov E=    -398.0979405     t=   705417.1
Qu     175433 E=     -388.8790188131 steps=  665 RMS= 0.59373E-03 Markov E=    -398.0979405     t=   705419.6
Qu     175434 E=     -388.5078756978 steps=  569 RMS= 0.96537E-03 Markov E=    -398.0979405     t=   705421.6
Qu     175435 E=     -387.7321286192 steps=  535 RMS= 0.98430E-03 Markov E=    -398.0979405     t=   705423.4
Qu     175436 E=     -398.0979460497 steps=  547 RMS= 0.97474E-03 Markov E=    -398.0979405     t=   705425.3
Qu     175437 E=     -394.4152484653 steps=  749 RMS= 0.87951E-03 Markov E=    -398.0979460     t=   705428.4
Qu     175438 E=     -397.4039451259 steps=  479 RMS= 0.92125E-03 Markov E=    -398.0979460     t=   705429.9
Qu     175439 E=     -390.4491908435 steps=  839 RMS= 0.81825E-03 Markov E=    -398.0979460     t=   705433.4
Qu     175440 E=     -396.5963494623 steps=  520 RMS= 0.79535E-03 Markov E=    -398.0979460     t=   705435.1
Qu     175441 E=     -396.4486737183 steps=  543 RMS= 0.99485E-03 Markov E=    -396.5963495     t=   705437.0
Qu     175442 E=     -396.4486522105 steps=  486 RMS= 0.79085E-03 Markov E=    -396.4486737     t=   705438.6
Qu     175443 E=     -396.0710741401 steps=  439 RMS= 0.99420E-03 Markov E=    -396.4486522     t=   705439.9
Qu     175444 E=     -396.4585269587 steps=  770 RMS= 0.63680E-03 Markov E=    -396.4486522     t=   705443.0
Qu     175445 E=     -396.0710421485 steps=  467 RMS= 0.75865E-03 Markov E=    -396.4585270     t=   705444.5
Qu     175446 E=     -396.5496048336 steps=  855 RMS= 0.79739E-03 Markov E=    -396.0710421     t=   705448.2
WARNING - Quench  175447  did not converge
Qu     175447 E=  1863771.2929783540 steps=10000 RMS=  2.5012     Markov E=    -396.5496048     t=   705504.5
Qu     175448 E=     -392.4685504734 steps=  728 RMS= 0.79667E-03 Markov E=    -396.5496048     t=   705507.6
Qu     175449 E=     -400.6065510102 steps=  438 RMS= 0.95815E-03 Markov E=    -396.5496048     t=   705509.0
Qu     175450 E=     -396.4950962797 steps=  647 RMS= 0.84060E-03 Markov E=    -400.6065510     t=   705511.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     175451 E=     -387.4308667336 steps=  719 RMS= 0.96176E-03 Markov E=    -400.6065510     t=   705514.5
Qu     175452 E=     -388.8630055860 steps=  863 RMS= 0.91445E-03 Markov E=    -400.6065510     t=   705518.2
Qu     175453 E=     -400.5328636162 steps=  537 RMS= 0.75752E-03 Markov E=    -400.6065510     t=   705520.1
Qu     175454 E=     -387.2295466561 steps=  879 RMS= 0.93758E-03 Markov E=    -400.5328636     t=   705524.0
Qu     175455 E=     -396.6828298340 steps=  700 RMS= 0.97814E-03 Markov E=    -400.5328636     t=   705526.8
Qu     175456 E=     -394.1631761776 steps=  592 RMS= 0.90194E-03 Markov E=    -400.5328636     t=   705529.1
Qu     175457 E=     -384.0059998050 steps=  866 RMS= 0.91288E-03 Markov E=    -400.5328636     t=   705532.9
WARNING - Quench  175458  did not converge
Qu     175458 E=  2505596.8098372370 steps=10000 RMS=  5.7840     Markov E=    -400.5328636     t=   705588.4
Qu     175459 E=     -398.1024406834 steps=  371 RMS= 0.97595E-03 Markov E=    -400.5328636     t=   705589.5
Qu     175460 E=     -388.5899756150 steps=  795 RMS= 0.95960E-03 Markov E=    -400.5328636     t=   705592.8
Qu     175461 E=     -400.5517081150 steps=  690 RMS= 0.97322E-03 Markov E=    -400.5328636     t=   705595.4
Qu     175462 E=     3318.4782721738 steps=  631 RMS= 0.98570E-03 Markov E=    -400.5517081     t=   705597.7
Qu     175463 E=     -389.0910045503 steps=  776 RMS= 0.87477E-03 Markov E=    -400.5517081     t=   705600.9
Qu     175464 E=     -397.0904333773 steps=  486 RMS= 0.87631E-03 Markov E=    -400.5517081     t=   705602.6
Qu     175465 E=     -400.5328201112 steps=  371 RMS= 0.88461E-03 Markov E=    -400.5517081     t=   705603.7
Qu     175466 E=     -398.4604445299 steps=  900 RMS= 0.56624E-03 Markov E=    -400.5328201     t=   705607.4
Qu     175467 E=     -398.4072459415 steps=  548 RMS= 0.97667E-03 Markov E=    -400.5328201     t=   705609.4
Qu     175468 E=     -393.3029124009 steps=  649 RMS= 0.99033E-03 Markov E=    -398.4072459     t=   705612.0
Qu     175469 E=     -392.1444962034 steps=  821 RMS= 0.99614E-03 Markov E=    -398.4072459     t=   705615.4
Qu     175470 E=     -387.0420352432 steps=  629 RMS= 0.76226E-03 Markov E=    -398.4072459     t=   705617.9
Qu     175471 E=     -398.4072492976 steps=  382 RMS= 0.96023E-03 Markov E=    -398.4072459     t=   705619.0
Qu     175472 E=     2065.5419333745 steps=  499 RMS= 0.95802E-03 Markov E=    -398.4072493     t=   705620.7
Qu     175473 E=     -398.6208322665 steps=  464 RMS= 0.79142E-03 Markov E=    -398.4072493     t=   705622.2
Qu     175474 E=     -400.5328428455 steps=  453 RMS= 0.88388E-03 Markov E=    -398.6208323     t=   705623.7
Qu     175475 E=     -397.1861690469 steps=  518 RMS= 0.77618E-03 Markov E=    -400.5328428     t=   705625.5
Qu     175476 E=     -390.8685849989 steps=  777 RMS= 0.82509E-03 Markov E=    -400.5328428     t=   705628.7
Qu     175477 E=     -400.5328612433 steps=  599 RMS= 0.58284E-03 Markov E=    -400.5328428     t=   705630.9
Qu     175478 E=     -400.5328255828 steps=  464 RMS= 0.96054E-03 Markov E=    -400.5328612     t=   705632.5
Qu     175479 E=     -388.1672076845 steps=  771 RMS= 0.68523E-03 Markov E=    -400.5328256     t=   705635.6
Qu     175480 E=     -395.7340729749 steps=  834 RMS= 0.64148E-03 Markov E=    -400.5328256     t=   705639.2
Qu     175481 E=     -402.6142486119 steps=  525 RMS= 0.88461E-03 Markov E=    -400.5328256     t=   705641.1
Qu     175482 E=     -395.3258371431 steps=  714 RMS= 0.99082E-03 Markov E=    -402.6142486     t=   705643.9
Qu     175483 E=     -401.5921139541 steps=  524 RMS= 0.83131E-03 Markov E=    -402.6142486     t=   705645.9
Qu     175484 E=     -391.5225411473 steps=  569 RMS= 0.86300E-03 Markov E=    -401.5921140     t=   705648.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175485  did not converge
Qu     175485 E=   707765.4883207671 steps= 4661 RMS= 0.12283E-01 Markov E=    -401.5921140     t=   705675.0
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     175486 E=     -399.9218196885 steps=  594 RMS= 0.95664E-03 Markov E=    -401.5921140     t=   705677.2
Qu     175487 E=     -395.3321887495 steps=  495 RMS= 0.98888E-03 Markov E=    -401.5921140     t=   705679.0
Qu     175488 E=     -401.5921029068 steps=  383 RMS= 0.96558E-03 Markov E=    -401.5921140     t=   705680.1
Qu     175489 E=     -401.8345599386 steps=  468 RMS= 0.93606E-03 Markov E=    -401.5921029     t=   705681.7
Qu     175490 E=     -396.8646658470 steps=  659 RMS= 0.46403E-03 Markov E=    -401.8345599     t=   705684.3
Qu     175491 E=     -388.7320511969 steps=  625 RMS= 0.96057E-03 Markov E=    -401.8345599     t=   705686.8
Qu     175492 E=     2994.7193932272 steps=  856 RMS= 0.86418E-03 Markov E=    -401.8345599     t=   705690.4
Qu     175493 E=     -397.0296596696 steps=  534 RMS= 0.78093E-03 Markov E=    -401.8345599     t=   705692.4
Qu     175494 E=     -398.3476825287 steps=  643 RMS= 0.93599E-03 Markov E=    -401.8345599     t=   705695.0
Qu     175495 E=     -392.3959191294 steps=  644 RMS= 0.93529E-03 Markov E=    -401.8345599     t=   705697.5
Qu     175496 E=     -397.5419809035 steps=  428 RMS= 0.89729E-03 Markov E=    -401.8345599     t=   705698.8
WARNING - Quench  175497  did not converge
Qu     175497 E=  1455098.6582605450 steps=10000 RMS=  2.3281     Markov E=    -401.8345599     t=   705755.1
Qu     175498 E=     -401.8345464930 steps=  447 RMS= 0.88136E-03 Markov E=    -401.8345599     t=   705756.6
Qu     175499 E=     -397.5454140523 steps=  522 RMS= 0.81920E-03 Markov E=    -401.8345465     t=   705758.4
Qu     175500 E=     -397.2530712542 steps=  556 RMS= 0.97385E-03 Markov E=    -401.8345465     t=   705760.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     175501 E=     -395.3322083690 steps=  516 RMS= 0.93730E-03 Markov E=    -401.8345465     t=   705762.3
Qu     175502 E=     -398.1777487571 steps=  507 RMS= 0.87597E-03 Markov E=    -401.8345465     t=   705764.1
Qu     175503 E=     -397.5419808525 steps=  393 RMS= 0.94470E-03 Markov E=    -401.8345465     t=   705765.3
Qu     175504 E=     -404.2484306583 steps=  414 RMS= 0.78916E-03 Markov E=    -401.8345465     t=   705766.6
Qu     175505 E=     -404.2484348101 steps=  427 RMS= 0.97445E-03 Markov E=    -404.2484307     t=   705767.9
Qu     175506 E=     -400.9255093528 steps=  521 RMS= 0.94045E-03 Markov E=    -404.2484348     t=   705769.7
Qu     175507 E=     -404.2484132926 steps=  464 RMS= 0.84919E-03 Markov E=    -404.2484348     t=   705771.2
Qu     175508 E=     -399.3180052343 steps=  653 RMS= 0.78014E-03 Markov E=    -404.2484133     t=   705773.8
Qu     175509 E=     -404.2498369245 steps=  700 RMS= 0.77949E-03 Markov E=    -404.2484133     t=   705776.5
Qu     175510 E=     -385.2298539767 steps=  885 RMS= 0.99063E-03 Markov E=    -404.2498369     t=   705780.2
Qu     175511 E=     -404.2484236992 steps=  437 RMS= 0.97271E-03 Markov E=    -404.2498369     t=   705781.7
Qu     175512 E=     -400.2024369409 steps=  654 RMS= 0.77772E-03 Markov E=    -404.2484237     t=   705784.3
WARNING - Quench  175513  did not converge
Qu     175513 E=  1009863.1216745590 steps=10000 RMS=  3.5117     Markov E=    -404.2484237     t=   705839.1
Qu     175514 E=     -398.8871279039 steps=  512 RMS= 0.88590E-03 Markov E=    -404.2484237     t=   705840.9
Qu     175515 E=     -401.2296904957 steps=  419 RMS= 0.98121E-03 Markov E=    -404.2484237     t=   705842.2
Qu     175516 E=     -402.7852819821 steps=  418 RMS= 0.89059E-03 Markov E=    -404.2484237     t=   705843.5
Qu     175517 E=     -386.3559043091 steps=  549 RMS= 0.67206E-03 Markov E=    -404.2484237     t=   705845.5
WARNING - Quench  175518  did not converge
Qu     175518 E=   414170.2645097494 steps=10000 RMS= 0.21585E-01 Markov E=    -404.2484237     t=   705899.0
Qu     175519 E=     -387.2969976244 steps=  833 RMS= 0.70695E-03 Markov E=    -404.2484237     t=   705902.4
Qu     175520 E=     -402.7852441148 steps=  386 RMS= 0.98002E-03 Markov E=    -404.2484237     t=   705903.6
Qu     175521 E=     -401.4412266405 steps=  507 RMS= 0.98742E-03 Markov E=    -404.2484237     t=   705905.3
Qu     175522 E=     -391.7053840014 steps=  634 RMS= 0.78192E-03 Markov E=    -404.2484237     t=   705907.7
Qu     175523 E=     2760.6590136972 steps=  490 RMS= 0.96299E-03 Markov E=    -404.2484237     t=   705909.4
Qu     175524 E=     -404.2484304451 steps=  600 RMS= 0.72721E-03 Markov E=    -404.2484237     t=   705911.6
Qu     175525 E=     -404.2484303660 steps=  416 RMS= 0.96925E-03 Markov E=    -404.2484304     t=   705912.9
Qu     175526 E=     -404.2484417905 steps=  429 RMS= 0.64593E-03 Markov E=    -404.2484304     t=   705914.3
Qu     175527 E=     -395.8069399821 steps=  497 RMS= 0.79137E-03 Markov E=    -404.2484418     t=   705915.9
Qu     175528 E=     -386.7777862608 steps=  560 RMS= 0.83646E-03 Markov E=    -404.2484418     t=   705917.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175529  did not converge
Qu     175529 E=     -380.0041032172 steps=  990 RMS= 0.88254E-01 Markov E=    -404.2484418     t=   705922.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175530  did not converge
Qu     175530 E=   912825.1552945731 steps= 4749 RMS= 0.16451E-01 Markov E=    -404.2484418     t=   705947.7
Qu     175531 E=     -404.2622457310 steps=  711 RMS= 0.90786E-03 Markov E=    -404.2484418     t=   705950.6
Qu     175532 E=     -399.0158433397 steps=  480 RMS= 0.91959E-03 Markov E=    -404.2622457     t=   705952.2
Qu     175533 E=     -396.0825140929 steps=  541 RMS= 0.81143E-03 Markov E=    -404.2622457     t=   705954.1
Qu     175534 E=     -404.2483963540 steps=  420 RMS= 0.82749E-03 Markov E=    -404.2622457     t=   705955.4
Qu     175535 E=     -404.2484204072 steps=  407 RMS= 0.77140E-03 Markov E=    -404.2483964     t=   705956.6
Qu     175536 E=     -404.2484308110 steps=  335 RMS= 0.58554E-03 Markov E=    -404.2484204     t=   705957.6
Qu     175537 E=     -395.3081628731 steps=  484 RMS= 0.96468E-03 Markov E=    -404.2484308     t=   705959.2
Qu     175538 E=     -404.2484388344 steps=  444 RMS= 0.80427E-03 Markov E=    -404.2484308     t=   705960.6
Qu     175539 E=     -404.2484293559 steps=  349 RMS= 0.97908E-03 Markov E=    -404.2484388     t=   705961.6
Qu     175540 E=     -393.0384112209 steps=  706 RMS= 0.80617E-03 Markov E=    -404.2484294     t=   705964.3
Qu     175541 E=     -382.9709785857 steps=  517 RMS= 0.88240E-03 Markov E=    -404.2484294     t=   705966.1
Qu     175542 E=     -404.2484170889 steps=  411 RMS= 0.77288E-03 Markov E=    -404.2484294     t=   705967.3
Qu     175543 E=     -400.3283052482 steps=  526 RMS= 0.84746E-03 Markov E=    -404.2484171     t=   705969.2
Qu     175544 E=     -405.2269976268 steps=  501 RMS= 0.96208E-03 Markov E=    -404.2484171     t=   705970.9
Qu     175545 E=     -405.2269875683 steps=  476 RMS= 0.95756E-03 Markov E=    -405.2269976     t=   705972.5
Qu     175546 E=     -389.0862729518 steps=  898 RMS= 0.75085E-03 Markov E=    -405.2269876     t=   705976.3
Qu     175547 E=     -405.2270192604 steps=  421 RMS= 0.80742E-03 Markov E=    -405.2269876     t=   705977.6
Qu     175548 E=     -405.2269882151 steps=  472 RMS= 0.85082E-03 Markov E=    -405.2270193     t=   705979.1
Qu     175549 E=     -403.2476596858 steps=  495 RMS= 0.85943E-03 Markov E=    -405.2269882     t=   705980.8
Qu     175550 E=     -394.8305673245 steps=  542 RMS= 0.96771E-03 Markov E=    -405.2269882     t=   705982.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     175551 E=     -405.2270156444 steps=  428 RMS= 0.79638E-03 Markov E=    -405.2269882     t=   705984.1
Qu     175552 E=     -393.0504782851 steps=  685 RMS= 0.72251E-03 Markov E=    -405.2270156     t=   705986.7
Qu     175553 E=     -392.5910532106 steps=  524 RMS= 0.80874E-03 Markov E=    -405.2270156     t=   705988.6
Qu     175554 E=     -388.6167009524 steps=  760 RMS= 0.96555E-03 Markov E=    -405.2270156     t=   705991.7
Qu     175555 E=     -405.2290232377 steps=  839 RMS= 0.86906E-03 Markov E=    -405.2270156     t=   705995.2
Qu     175556 E=     -404.5522361589 steps=  757 RMS= 0.82795E-03 Markov E=    -405.2290232     t=   705998.3
Qu     175557 E=     1180.0227217214 steps=  543 RMS= 0.88324E-03 Markov E=    -405.2290232     t=   706000.3
Qu     175558 E=     -374.5081725768 steps=  761 RMS= 0.62594E-03 Markov E=    -405.2290232     t=   706003.4
Qu     175559 E=     -396.4430424042 steps=  692 RMS= 0.91292E-03 Markov E=    -405.2290232     t=   706006.1
Qu     175560 E=     -405.2269903926 steps=  668 RMS= 0.83666E-03 Markov E=    -405.2290232     t=   706008.6
Qu     175561 E=     -405.2269833594 steps=  637 RMS= 0.72009E-03 Markov E=    -405.2269904     t=   706011.1
Qu     175562 E=     -394.1002430794 steps=  799 RMS= 0.94649E-03 Markov E=    -405.2269834     t=   706014.3
Qu     175563 E=     -401.4221930842 steps=  737 RMS= 0.87318E-03 Markov E=    -405.2269834     t=   706017.2
Qu     175564 E=     -405.2292255660 steps=  747 RMS= 0.80481E-03 Markov E=    -405.2269834     t=   706020.3
Qu     175565 E=     -399.7657038732 steps=  548 RMS= 0.90109E-03 Markov E=    -405.2292256     t=   706022.3
Qu     175566 E=     -381.3592392559 steps=  660 RMS= 0.83775E-03 Markov E=    -405.2292256     t=   706024.8
Qu     175567 E=     -398.2453147060 steps=  493 RMS= 0.98749E-03 Markov E=    -405.2292256     t=   706026.4
Qu     175568 E=     -400.3169085648 steps=  423 RMS= 0.96833E-03 Markov E=    -405.2292256     t=   706027.8
Qu     175569 E=     -405.9434593061 steps=  733 RMS= 0.79831E-03 Markov E=    -405.2292256     t=   706030.8
Qu     175570 E=     -401.1409906637 steps=  501 RMS= 0.99908E-03 Markov E=    -405.9434593     t=   706032.5
Qu     175571 E=     -398.5551991048 steps=  447 RMS= 0.86674E-03 Markov E=    -405.9434593     t=   706033.9
Qu     175572 E=     -398.5551617623 steps=  627 RMS= 0.98371E-03 Markov E=    -405.9434593     t=   706036.4
Qu     175573 E=     -399.4794669552 steps=  905 RMS= 0.84635E-03 Markov E=    -405.9434593     t=   706040.1
Qu     175574 E=     -405.9435866951 steps=  797 RMS= 0.99992E-03 Markov E=    -405.9434593     t=   706043.4
Qu     175575 E=     -405.9435416833 steps=  381 RMS= 0.82268E-03 Markov E=    -405.9435867     t=   706044.6
Qu     175576 E=     -401.1410097047 steps=  709 RMS= 0.83184E-03 Markov E=    -405.9435417     t=   706047.4
Qu     175577 E=     -396.4151730630 steps=  718 RMS= 0.86305E-03 Markov E=    -405.9435417     t=   706050.2
Qu     175578 E=     -405.9536110311 steps=  655 RMS= 0.90081E-03 Markov E=    -405.9435417     t=   706052.7
Qu     175579 E=     -404.1287663685 steps=  498 RMS= 0.99861E-03 Markov E=    -405.9536110     t=   706054.4
Qu     175580 E=     -397.7128387612 steps=  561 RMS= 0.82204E-03 Markov E=    -405.9536110     t=   706056.4
Qu     175581 E=     -392.8701262811 steps=  719 RMS= 0.93193E-03 Markov E=    -405.9536110     t=   706059.2
Qu     175582 E=     -389.9899737855 steps=  470 RMS= 0.68413E-03 Markov E=    -405.9536110     t=   706060.8
Qu     175583 E=     -400.4363643763 steps=  441 RMS= 0.94230E-03 Markov E=    -405.9536110     t=   706062.2
Qu     175584 E=     -385.8024743420 steps=  688 RMS= 0.96110E-03 Markov E=    -405.9536110     t=   706064.9
Qu     175585 E=     -405.9435635188 steps=  327 RMS= 0.69255E-03 Markov E=    -405.9536110     t=   706065.9
Qu     175586 E=     -405.9530969948 steps=  636 RMS= 0.79003E-03 Markov E=    -405.9435635     t=   706068.3
Qu     175587 E=     -393.0200835397 steps=  840 RMS= 0.71855E-03 Markov E=    -405.9530970     t=   706071.8
Qu     175588 E=     -405.9435577561 steps=  432 RMS= 0.83687E-03 Markov E=    -405.9530970     t=   706073.2
Qu     175589 E=     -404.1287815291 steps=  482 RMS= 0.93612E-03 Markov E=    -405.9435578     t=   706074.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175590  did not converge
Qu     175590 E=     -386.3633561649 steps=  992 RMS= 0.64938E-01 Markov E=    -405.9435578     t=   706079.0
Qu     175591 E=     -396.1836829803 steps=  498 RMS= 0.77202E-03 Markov E=    -405.9435578     t=   706080.7
Qu     175592 E=     -404.1287616478 steps=  490 RMS= 0.86146E-03 Markov E=    -405.9435578     t=   706082.4
Qu     175593 E=     -403.2304676874 steps=  447 RMS= 0.98326E-03 Markov E=    -405.9435578     t=   706083.8
Qu     175594 E=     -402.7693138816 steps=  457 RMS= 0.89789E-03 Markov E=    -403.2304677     t=   706085.3
Qu     175595 E=     -402.7693066429 steps=  435 RMS= 0.87714E-03 Markov E=    -402.7693139     t=   706086.7
Qu     175596 E=     -394.2771593912 steps=  591 RMS= 0.75934E-03 Markov E=    -402.7693066     t=   706088.8
Qu     175597 E=     -393.3232526600 steps=  775 RMS= 0.85794E-03 Markov E=    -402.7693066     t=   706091.8
Qu     175598 E=     -399.1214767288 steps=  548 RMS= 0.90679E-03 Markov E=    -402.7693066     t=   706093.8
Qu     175599 E=     -394.9993587170 steps=  818 RMS= 0.97627E-03 Markov E=    -402.7693066     t=   706097.1
WARNING - Quench  175600  did not converge
Qu     175600 E=   943179.9225221805 steps=10000 RMS=  2.3042     Markov E=    -402.7693066     t=   706153.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     175601 E=     -399.5321534589 steps=  562 RMS= 0.87020E-03 Markov E=    -402.7693066     t=   706155.2
Qu     175602 E=     -399.8314913285 steps=  737 RMS= 0.97575E-03 Markov E=    -402.7693066     t=   706158.1
Qu     175603 E=     -393.8454398251 steps=  754 RMS= 0.61936E-03 Markov E=    -402.7693066     t=   706161.1
Qu     175604 E=     -399.6936432490 steps=  743 RMS= 0.73949E-03 Markov E=    -402.7693066     t=   706164.1
Qu     175605 E=     -373.2514152394 steps=  819 RMS= 0.92534E-03 Markov E=    -402.7693066     t=   706167.5
Qu     175606 E=     -403.2304759915 steps=  541 RMS= 0.83206E-03 Markov E=    -402.7693066     t=   706169.5
Qu     175607 E=     -397.8614915285 steps=  704 RMS= 0.88753E-03 Markov E=    -403.2304760     t=   706172.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175608  did not converge
Qu     175608 E=     -393.2091731139 steps=  990 RMS= 0.24416E-01 Markov E=    -403.2304760     t=   706176.7
Qu     175609 E=     -403.2304912847 steps=  754 RMS= 0.86167E-03 Markov E=    -403.2304760     t=   706179.8
Qu     175610 E=     -403.2304054122 steps=  401 RMS= 0.98930E-03 Markov E=    -403.2304913     t=   706181.0
Qu     175611 E=     -399.4069387080 steps=  705 RMS= 0.89924E-03 Markov E=    -403.2304054     t=   706183.7
Qu     175612 E=     -400.9723247160 steps=  470 RMS= 0.98571E-03 Markov E=    -403.2304054     t=   706185.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175613  did not converge
Qu     175613 E=   414437.0810355757 steps= 8074 RMS= 0.39198E-02 Markov E=    -400.9723247     t=   706229.1
Qu     175614 E=     -397.6400148550 steps=  953 RMS= 0.86500E-03 Markov E=    -400.9723247     t=   706233.2
Qu     175615 E=     2767.1018742062 steps=  715 RMS= 0.91149E-03 Markov E=    -400.9723247     t=   706236.1
Qu     175616 E=     -398.9049817095 steps=  723 RMS= 0.74093E-03 Markov E=    -400.9723247     t=   706239.0
Qu     175617 E=     -400.9723372706 steps=  606 RMS= 0.98655E-03 Markov E=    -400.9723247     t=   706241.3
Qu     175618 E=     -400.9723020347 steps=  406 RMS= 0.96324E-03 Markov E=    -400.9723373     t=   706242.5
Qu     175619 E=     -403.2304853328 steps=  715 RMS= 0.94486E-03 Markov E=    -400.9723020     t=   706245.4
WARNING - Quench  175620  did not converge
Qu     175620 E=   969194.9151010371 steps=10000 RMS= 0.21811     Markov E=    -403.2304853     t=   706299.4
Qu     175621 E=     -397.8614863353 steps=  665 RMS= 0.93750E-03 Markov E=    -403.2304853     t=   706301.6
Qu     175622 E=     -403.2304806300 steps=  496 RMS= 0.93346E-03 Markov E=    -403.2304853     t=   706303.1
Qu     175623 E=     -397.1480958616 steps=  837 RMS= 0.80485E-03 Markov E=    -403.2304806     t=   706306.0
Qu     175624 E=     -391.8503860194 steps=  469 RMS= 0.96544E-03 Markov E=    -403.2304806     t=   706307.3
Qu     175625 E=     -396.6649426702 steps=  653 RMS= 0.85318E-03 Markov E=    -403.2304806     t=   706309.5
Qu     175626 E=     -403.3779423825 steps=  471 RMS= 0.67426E-03 Markov E=    -403.2304806     t=   706310.8
Qu     175627 E=     -390.0433231190 steps=  776 RMS= 0.56419E-03 Markov E=    -403.3779424     t=   706313.4
Qu     175628 E=     -398.3525669065 steps=  742 RMS= 0.95005E-03 Markov E=    -403.3779424     t=   706315.9
Qu     175629 E=     2077.2011487300 steps=  651 RMS= 0.99721E-03 Markov E=    -403.3779424     t=   706318.0
Qu     175630 E=     -403.8606910606 steps=  660 RMS= 0.75308E-03 Markov E=    -403.3779424     t=   706320.3
Qu     175631 E=     -403.8606833714 steps=  506 RMS= 0.80025E-03 Markov E=    -403.8606911     t=   706321.8
Qu     175632 E=     -399.8279549311 steps=  642 RMS= 0.74192E-03 Markov E=    -403.8606834     t=   706323.9
Qu     175633 E=     -399.8238710491 steps=  567 RMS= 0.71796E-03 Markov E=    -403.8606834     t=   706325.7
Qu     175634 E=     -399.8397547528 steps=  665 RMS= 0.96266E-03 Markov E=    -403.8606834     t=   706328.0
Qu     175635 E=     -403.8605162170 steps=  496 RMS= 0.89691E-03 Markov E=    -403.8606834     t=   706329.4
Qu     175636 E=     -403.8606555786 steps=  376 RMS= 0.86739E-03 Markov E=    -403.8605162     t=   706330.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175637  did not converge
Qu     175637 E=   414168.2064531242 steps= 9074 RMS= 0.24680E-02 Markov E=    -403.8606556     t=   706370.4
Qu     175638 E=     -399.9223035411 steps=  804 RMS= 0.69653E-03 Markov E=    -403.8606556     t=   706373.2
Qu     175639 E=     -404.4268651303 steps=  485 RMS= 0.67588E-03 Markov E=    -403.8606556     t=   706374.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175640  did not converge
Qu     175640 E=   912823.8074200484 steps= 5582 RMS= 0.38339E-01 Markov E=    -404.4268651     t=   706399.9
Qu     175641 E=     -404.4268309086 steps=  490 RMS= 0.97567E-03 Markov E=    -404.4268651     t=   706401.4
Qu     175642 E=     -393.9827007522 steps=  744 RMS= 0.89371E-03 Markov E=    -404.4268309     t=   706403.9
Qu     175643 E=     -400.8709003179 steps=  811 RMS= 0.97021E-03 Markov E=    -404.4268309     t=   706406.7
Qu     175644 E=     -404.4395564650 steps=  780 RMS= 0.68042E-03 Markov E=    -404.4268309     t=   706409.4
Qu     175645 E=     -398.1203770107 steps=  837 RMS= 0.95384E-03 Markov E=    -404.4395565     t=   706412.3
Qu     175646 E=     -402.2194173462 steps=  727 RMS= 0.62888E-03 Markov E=    -404.4395565     t=   706414.8
Qu     175647 E=     -391.1733549172 steps=  791 RMS= 0.80923E-03 Markov E=    -404.4395565     t=   706417.5
Qu     175648 E=     -396.3420981308 steps=  588 RMS= 0.90104E-03 Markov E=    -404.4395565     t=   706419.3
Qu     175649 E=     -404.4816393261 steps=  590 RMS= 0.84928E-03 Markov E=    -404.4395565     t=   706421.2
Qu     175650 E=     -404.4268460640 steps=  448 RMS= 0.93995E-03 Markov E=    -404.4816393     t=   706422.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     175651 E=     -404.4267886797 steps=  652 RMS= 0.79845E-03 Markov E=    -404.4268461     t=   706424.7
Qu     175652 E=     -392.3044257760 steps=  464 RMS= 0.99623E-03 Markov E=    -404.4267887     t=   706426.0
Qu     175653 E=     -395.9753142760 steps=  766 RMS= 0.72863E-03 Markov E=    -404.4267887     t=   706428.6
Qu     175654 E=     -386.9257360046 steps=  692 RMS= 0.80061E-03 Markov E=    -404.4267887     t=   706430.8
Qu     175655 E=     -400.8659936960 steps=  437 RMS= 0.82142E-03 Markov E=    -404.4267887     t=   706432.1
Qu     175656 E=     -395.9520810181 steps=  827 RMS= 0.95170E-03 Markov E=    -404.4267887     t=   706435.0
Qu     175657 E=     -394.0473481055 steps=  676 RMS= 0.89602E-03 Markov E=    -404.4267887     t=   706437.2
Qu     175658 E=     -394.6208548719 steps=  660 RMS= 0.61610E-03 Markov E=    -404.4267887     t=   706439.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175659  did not converge
Qu     175659 E=   418575.3757185444 steps= 5220 RMS= 0.85965E-02 Markov E=    -404.4267887     t=   706462.6
Qu     175660 E=     -400.8659586051 steps=  442 RMS= 0.99254E-03 Markov E=    -404.4267887     t=   706463.8
Qu     175661 E=     -399.1458485016 steps=  825 RMS= 0.76958E-03 Markov E=    -404.4267887     t=   706466.7
WARNING - Quench  175662  did not converge
Qu     175662 E=  1676630.4159473140 steps=10000 RMS= 0.76488     Markov E=    -404.4267887     t=   706509.3
Qu     175663 E=     -404.4268412209 steps=  420 RMS= 0.82405E-03 Markov E=    -404.4267887     t=   706510.4
Qu     175664 E=     -395.3549998615 steps=  466 RMS= 0.91103E-03 Markov E=    -404.4268412     t=   706511.8
Qu     175665 E=     -404.4268331029 steps=  415 RMS= 0.86759E-03 Markov E=    -404.4268412     t=   706512.9
WARNING - Quench  175666  did not converge
Qu     175666 E=   915148.5118399994 steps=10000 RMS= 0.40025     Markov E=    -404.4268331     t=   706556.8
Qu     175667 E=     -404.4268724535 steps=  366 RMS= 0.72917E-03 Markov E=    -404.4268331     t=   706557.7
Qu     175668 E=     -399.7832994440 steps= 1097 RMS= 0.89774E-03 Markov E=    -404.4268725     t=   706561.8
Qu     175669 E=     -404.4268704634 steps=  817 RMS= 0.91374E-03 Markov E=    -404.4268725     t=   706564.6
Qu     175670 E=     -395.8393238850 steps=  674 RMS= 0.96347E-03 Markov E=    -404.4268705     t=   706566.9
Qu     175671 E=     -400.9603168007 steps=  686 RMS= 0.98481E-03 Markov E=    -404.4268705     t=   706569.2
Qu     175672 E=     -404.4267953819 steps=  608 RMS= 0.74456E-03 Markov E=    -404.4268705     t=   706571.2
Qu     175673 E=     -400.8850742532 steps=  732 RMS= 0.69193E-03 Markov E=    -404.4267954     t=   706573.7
Qu     175674 E=     -400.8739206865 steps=  699 RMS= 0.94673E-03 Markov E=    -404.4267954     t=   706576.0
Qu     175675 E=     -399.7832592538 steps=  403 RMS= 0.95048E-03 Markov E=    -404.4267954     t=   706577.1
Qu     175676 E=     -399.6937064747 steps=  502 RMS= 0.80115E-03 Markov E=    -404.4267954     t=   706578.6
Qu     175677 E=     -401.9894575449 steps=  452 RMS= 0.97912E-03 Markov E=    -404.4267954     t=   706579.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175678  did not converge
Qu     175678 E=  1488109.4946363110 steps= 7217 RMS= 0.66128E-01 Markov E=    -404.4267954     t=   706612.6
Qu     175679 E=     -401.9894259211 steps=  459 RMS= 0.68627E-03 Markov E=    -404.4267954     t=   706613.9
Qu     175680 E=     -387.9274547527 steps=  546 RMS= 0.86780E-03 Markov E=    -401.9894259     t=   706615.5
Qu     175681 E=     -395.7433433871 steps=  809 RMS= 0.70144E-03 Markov E=    -401.9894259     t=   706618.2
Qu     175682 E=     -404.4268286622 steps=  453 RMS= 0.78363E-03 Markov E=    -401.9894259     t=   706619.5
Qu     175683 E=     -401.9894711460 steps=  589 RMS= 0.85738E-03 Markov E=    -404.4268287     t=   706621.4
Qu     175684 E=     -401.9894452786 steps=  613 RMS= 0.92275E-03 Markov E=    -401.9894711     t=   706623.4
Qu     175685 E=     -395.2361921263 steps=  473 RMS= 0.81247E-03 Markov E=    -401.9894453     t=   706624.7
Qu     175686 E=     -399.8326000431 steps=  803 RMS= 0.74262E-03 Markov E=    -401.9894453     t=   706627.5
Qu     175687 E=     -386.6271614827 steps=  765 RMS= 0.55167E-03 Markov E=    -399.8326000     t=   706630.1
Qu     175688 E=     -394.4730199778 steps=  502 RMS= 0.92026E-03 Markov E=    -399.8326000     t=   706631.6
Qu     175689 E=     -399.8325988132 steps=  694 RMS= 0.46837E-03 Markov E=    -399.8326000     t=   706633.9
Qu     175690 E=     3315.8873775054 steps=  839 RMS= 0.53326E-03 Markov E=    -399.8325988     t=   706636.8
Qu     175691 E=     -399.8655986046 steps=  636 RMS= 0.84373E-03 Markov E=    -399.8325988     t=   706638.8
Qu     175692 E=     -399.8325434504 steps=  504 RMS= 0.99491E-03 Markov E=    -399.8655986     t=   706640.4
Qu     175693 E=     -390.9098631467 steps=  694 RMS= 0.98975E-03 Markov E=    -399.8325435     t=   706642.7
Qu     175694 E=     -385.5452656783 steps= 1016 RMS= 0.82809E-03 Markov E=    -399.8325435     t=   706646.3
Qu     175695 E=     -393.6051305690 steps=  501 RMS= 0.85278E-03 Markov E=    -399.8325435     t=   706647.8
Qu     175696 E=     -399.8325714254 steps=  483 RMS= 0.98584E-03 Markov E=    -399.8325435     t=   706649.2
Qu     175697 E=     -399.8325770856 steps=  420 RMS= 0.86210E-03 Markov E=    -399.8325714     t=   706650.4
Qu     175698 E=     -399.8621993389 steps=  562 RMS= 0.92418E-03 Markov E=    -399.8325771     t=   706652.1
Qu     175699 E=     -399.8598665847 steps=  460 RMS= 0.94776E-03 Markov E=    -399.8621993     t=   706653.5
Qu     175700 E=     -392.4326751288 steps=  478 RMS= 0.88710E-03 Markov E=    -399.8598666     t=   706654.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     175701 E=     -398.6596061278 steps=  470 RMS= 0.84393E-03 Markov E=    -399.8598666     t=   706656.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175702  did not converge
Qu     175702 E=  1465697.7373629210 steps= 8127 RMS= 0.59525E-01 Markov E=    -399.8598666     t=   706691.9
Qu     175703 E=     -399.8325331281 steps=  687 RMS= 0.87554E-03 Markov E=    -399.8598666     t=   706694.2
Qu     175704 E=     -377.6610192292 steps=  754 RMS= 0.89377E-03 Markov E=    -399.8325331     t=   706696.8
Qu     175705 E=     -391.4908679189 steps=  753 RMS= 0.98485E-03 Markov E=    -399.8325331     t=   706699.4
Qu     175706 E=     -400.3530231292 steps=  451 RMS= 0.97497E-03 Markov E=    -399.8325331     t=   706700.6
Qu     175707 E=     -389.5904350226 steps=  730 RMS= 0.96177E-03 Markov E=    -400.3530231     t=   706703.1
Qu     175708 E=     -393.4887569341 steps=  511 RMS= 0.93033E-03 Markov E=    -400.3530231     t=   706704.6
Qu     175709 E=     -399.7832892625 steps=  560 RMS= 0.94911E-03 Markov E=    -400.3530231     t=   706706.4
Qu     175710 E=     -400.8850523468 steps=  774 RMS= 0.78006E-03 Markov E=    -399.7832893     t=   706709.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175711  did not converge
Qu     175711 E=   969217.7519145166 steps= 7167 RMS= 0.12220E-01 Markov E=    -400.8850523     t=   706740.8
Qu     175712 E=     -400.8850109741 steps=  681 RMS= 0.82395E-03 Markov E=    -400.8850523     t=   706743.1
Qu     175713 E=     -394.0002366938 steps=  664 RMS= 0.95559E-03 Markov E=    -400.8850110     t=   706745.2
Qu     175714 E=     -400.8856183876 steps=  597 RMS= 0.99396E-03 Markov E=    -400.8850110     t=   706747.2
Qu     175715 E=     -400.8660264865 steps=  536 RMS= 0.63422E-03 Markov E=    -400.8856184     t=   706748.8
Qu     175716 E=     -400.8660089853 steps=  599 RMS= 0.74178E-03 Markov E=    -400.8660265     t=   706750.7
Qu     175717 E=     -400.8850592481 steps=  460 RMS= 0.86484E-03 Markov E=    -400.8660090     t=   706752.1
Qu     175718 E=     -400.8850450776 steps=  515 RMS= 0.93271E-03 Markov E=    -400.8850592     t=   706753.6
Qu     175719 E=     -400.8660262661 steps=  702 RMS= 0.73134E-03 Markov E=    -400.8850451     t=   706756.0
Qu     175720 E=     -387.7824791436 steps=  585 RMS= 0.92668E-03 Markov E=    -400.8660263     t=   706757.8
Qu     175721 E=     -400.8660365167 steps=  439 RMS= 0.67192E-03 Markov E=    -400.8660263     t=   706759.0
Qu     175722 E=     -400.8659549712 steps=  608 RMS= 0.98345E-03 Markov E=    -400.8660365     t=   706761.0
Qu     175723 E=     -397.5260941023 steps=  664 RMS= 0.89451E-03 Markov E=    -400.8659550     t=   706763.2
Qu     175724 E=     -393.6298141716 steps=  593 RMS= 0.84504E-03 Markov E=    -400.8659550     t=   706765.1
Qu     175725 E=     -399.2761245564 steps=  676 RMS= 0.97374E-03 Markov E=    -400.8659550     t=   706767.4
Qu     175726 E=     -399.2761144294 steps=  754 RMS= 0.93467E-03 Markov E=    -399.2761246     t=   706770.0
Qu     175727 E=     -399.2760712508 steps=  659 RMS= 0.80033E-03 Markov E=    -399.2761144     t=   706772.3
Qu     175728 E=     -399.2760704952 steps=  703 RMS= 0.90697E-03 Markov E=    -399.2760713     t=   706774.7
WARNING - Quench  175729  did not converge
Qu     175729 E=  1006105.2465651350 steps=10000 RMS=  1.5293     Markov E=    -399.2760705     t=   706818.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175730  did not converge
Qu     175730 E=     -400.1010755803 steps=  989 RMS= 0.32406E-01 Markov E=    -399.2760705     t=   706822.3
Qu     175731 E=     -400.0792974371 steps=  323 RMS= 0.65591E-03 Markov E=    -400.1010756     t=   706823.1
Qu     175732 E=     -401.5905087872 steps=  733 RMS= 0.97118E-03 Markov E=    -400.0792974     t=   706825.6
Qu     175733 E=     -401.5895011037 steps=  556 RMS= 0.94333E-03 Markov E=    -401.5905088     t=   706827.4
Qu     175734 E=     -397.4501639898 steps=  712 RMS= 0.98627E-03 Markov E=    -401.5895011     t=   706829.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175735  did not converge
Qu     175735 E=   968948.3505945959 steps= 9865 RMS= 0.29564E-01 Markov E=    -401.5895011     t=   706874.3
Qu     175736 E=     -401.5895484067 steps=  434 RMS= 0.98980E-03 Markov E=    -401.5895011     t=   706875.6
Qu     175737 E=     -401.4371620302 steps=  581 RMS= 0.91424E-03 Markov E=    -401.5895484     t=   706877.4
Qu     175738 E=     -401.4328673588 steps=  562 RMS= 0.89657E-03 Markov E=    -401.4371620     t=   706879.2
Qu     175739 E=     2077.3398316212 steps=  703 RMS= 0.99284E-03 Markov E=    -401.4328674     t=   706881.6
Qu     175740 E=     -379.6112468300 steps=  576 RMS= 0.91303E-03 Markov E=    -401.4328674     t=   706883.3
Qu     175741 E=     -401.4327440311 steps=  603 RMS= 0.95136E-03 Markov E=    -401.4328674     t=   706885.3
Qu     175742 E=     -401.5937452613 steps=  553 RMS= 0.93695E-03 Markov E=    -401.4327440     t=   706887.0
Qu     175743 E=     -399.4080869688 steps=  696 RMS= 0.87884E-03 Markov E=    -401.5937453     t=   706889.3
Qu     175744 E=     -401.2484048022 steps=  659 RMS= 0.73983E-03 Markov E=    -401.5937453     t=   706891.6
Qu     175745 E=     -402.5905480019 steps=  334 RMS= 0.99904E-03 Markov E=    -401.2484048     t=   706892.4
Qu     175746 E=     -388.7544124142 steps=  934 RMS= 0.80666E-03 Markov E=    -402.5905480     t=   706895.9
Qu     175747 E=     -389.5529638896 steps=  630 RMS= 0.91994E-03 Markov E=    -402.5905480     t=   706898.0
Qu     175748 E=     -397.4299163738 steps=  655 RMS= 0.91585E-03 Markov E=    -402.5905480     t=   706900.1
Qu     175749 E=     -400.5396172022 steps=  673 RMS= 0.99742E-03 Markov E=    -402.5905480     t=   706902.4
Qu     175750 E=     -391.3753414457 steps=  682 RMS= 0.83601E-03 Markov E=    -402.5905480     t=   706904.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     175751 E=     -399.7643116357 steps=  458 RMS= 0.99661E-03 Markov E=    -402.5905480     t=   706905.9
Qu     175752 E=     -399.6625352379 steps=  844 RMS= 0.63563E-03 Markov E=    -402.5905480     t=   706908.9
Qu     175753 E=     -398.9646732570 steps=  651 RMS= 0.99139E-03 Markov E=    -402.5905480     t=   706911.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175754  did not converge
Qu     175754 E=   977146.6719214489 steps= 8821 RMS= 0.46366E-01 Markov E=    -402.5905480     t=   706950.8
Qu     175755 E=     -394.0484671510 steps=  555 RMS= 0.90431E-03 Markov E=    -402.5905480     t=   706952.6
Qu     175756 E=     -397.4448506261 steps=  745 RMS= 0.82636E-03 Markov E=    -402.5905480     t=   706955.7
Qu     175757 E=     -397.1248987726 steps=  875 RMS= 0.92273E-03 Markov E=    -402.5905480     t=   706959.5
Qu     175758 E=     -396.0662165711 steps=  595 RMS= 0.90336E-03 Markov E=    -402.5905480     t=   706961.7
WARNING - Quench  175759  did not converge
Qu     175759 E=  1048776.1207557040 steps=10000 RMS= 0.42519     Markov E=    -402.5905480     t=   707017.5
Qu     175760 E=     -399.7643196903 steps=  453 RMS= 0.99447E-03 Markov E=    -402.5905480     t=   707019.0
Qu     175761 E=     -403.1832744556 steps=  604 RMS= 0.82721E-03 Markov E=    -399.7643197     t=   707021.3
Qu     175762 E=     -403.1831135192 steps=  703 RMS= 0.91648E-03 Markov E=    -403.1832745     t=   707023.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175763  did not converge
Qu     175763 E=   418575.5394327063 steps= 9465 RMS= 0.68332E-02 Markov E=    -403.1831135     t=   707067.7
Qu     175764 E=     -395.0266374406 steps= 1107 RMS= 0.89191E-03 Markov E=    -403.1831135     t=   707071.9
Qu     175765 E=     -397.8738670147 steps=  832 RMS= 0.87047E-03 Markov E=    -403.1831135     t=   707074.9
Qu     175766 E=     2104.1646549595 steps=  871 RMS= 0.85959E-03 Markov E=    -403.1831135     t=   707078.0
Qu     175767 E=     -403.1825686503 steps=  586 RMS= 0.87973E-03 Markov E=    -403.1831135     t=   707080.0
Qu     175768 E=     -399.7319418288 steps=  856 RMS= 0.97980E-03 Markov E=    -403.1825687     t=   707083.1
Qu     175769 E=     -400.6189340118 steps=  492 RMS= 0.85952E-03 Markov E=    -403.1825687     t=   707084.5
Qu     175770 E=     -400.1744603016 steps=  921 RMS= 0.99779E-03 Markov E=    -403.1825687     t=   707087.9
Qu     175771 E=     -397.8735132079 steps=  853 RMS= 0.99231E-03 Markov E=    -403.1825687     t=   707091.0
Qu     175772 E=     -399.7646498433 steps=  634 RMS= 0.79436E-03 Markov E=    -403.1825687     t=   707093.2
Qu     175773 E=     -399.8930151843 steps=  658 RMS= 0.98212E-03 Markov E=    -403.1825687     t=   707095.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175774  did not converge
Qu     175774 E=  1047241.6141425010 steps=  174 RMS=  47669.     Markov E=    -403.1825687     t=   707096.7
Qu     175775 E=     -385.2053595715 steps=  760 RMS= 0.91196E-03 Markov E=    -403.1825687     t=   707099.3
Qu     175776 E=     -403.1832422573 steps=  327 RMS= 0.99708E-03 Markov E=    -403.1825687     t=   707100.1
Qu     175777 E=     -398.9685032106 steps= 1100 RMS= 0.96399E-03 Markov E=    -403.1832423     t=   707104.2
Qu     175778 E=     -402.3978552252 steps=  602 RMS= 0.97575E-03 Markov E=    -403.1832423     t=   707106.2
Qu     175779 E=     -386.5245207425 steps= 1115 RMS= 0.67982E-03 Markov E=    -403.1832423     t=   707110.3
Qu     175780 E=     -403.2553059711 steps=  870 RMS= 0.85144E-03 Markov E=    -403.1832423     t=   707113.4
Qu     175781 E=     -402.3831617510 steps= 1095 RMS= 0.92822E-03 Markov E=    -403.2553060     t=   707117.4
WARNING - Quench  175782  did not converge
Qu     175782 E=  1011026.7803098650 steps=10000 RMS=  4.6397     Markov E=    -402.3831618     t=   707160.9
Qu     175783 E=     -400.5651022410 steps=  575 RMS= 0.80823E-03 Markov E=    -402.3831618     t=   707162.7
Qu     175784 E=     -402.3878980713 steps=  907 RMS= 0.74413E-03 Markov E=    -402.3831618     t=   707166.0
Qu     175785 E=     -393.5052224261 steps=  512 RMS= 0.97028E-03 Markov E=    -402.3878981     t=   707167.5
Qu     175786 E=     -394.8660440585 steps=  700 RMS= 0.64890E-03 Markov E=    -402.3878981     t=   707169.8
Qu     175787 E=     -395.7154972041 steps=  670 RMS= 0.71136E-03 Markov E=    -402.3878981     t=   707172.1
Qu     175788 E=     -393.2532851736 steps=  523 RMS= 0.97441E-03 Markov E=    -402.3878981     t=   707173.7
Qu     175789 E=     -399.7481827121 steps=  697 RMS= 0.58694E-03 Markov E=    -402.3878981     t=   707176.0
Qu     175790 E=     -382.1100479273 steps=  767 RMS= 0.65832E-03 Markov E=    -402.3878981     t=   707178.5
Qu     175791 E=     -402.4115909715 steps=  568 RMS= 0.92821E-03 Markov E=    -402.3878981     t=   707180.3
Qu     175792 E=     -380.1096076105 steps=  514 RMS= 0.97926E-03 Markov E=    -402.4115910     t=   707181.8
Qu     175793 E=     -403.1832538588 steps=  621 RMS= 0.91840E-03 Markov E=    -402.4115910     t=   707183.8
Qu     175794 E=     -403.1832752370 steps=  558 RMS= 0.93562E-03 Markov E=    -403.1832539     t=   707185.6
Qu     175795 E=     -402.6101150553 steps=  648 RMS= 0.99943E-03 Markov E=    -403.1832752     t=   707187.8
Qu     175796 E=     -394.2753140846 steps=  682 RMS= 0.78434E-03 Markov E=    -402.6101151     t=   707190.1
Qu     175797 E=     3009.3961860212 steps=  594 RMS= 0.92415E-03 Markov E=    -402.6101151     t=   707192.1
Qu     175798 E=     -392.0849134544 steps=  559 RMS= 0.98219E-03 Markov E=    -402.6101151     t=   707193.8
Qu     175799 E=     -389.7832741237 steps=  382 RMS= 0.90853E-03 Markov E=    -402.6101151     t=   707194.8
Qu     175800 E=     -383.1346603508 steps=  507 RMS= 0.92831E-03 Markov E=    -402.6101151     t=   707196.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     175801 E=     -402.5905602131 steps=  360 RMS= 0.74909E-03 Markov E=    -402.6101151     t=   707197.5
Qu     175802 E=     -402.8644238357 steps=  673 RMS= 0.85934E-03 Markov E=    -402.5905602     t=   707199.8
Qu     175803 E=     -402.8644131603 steps=  510 RMS= 0.96035E-03 Markov E=    -402.8644238     t=   707201.4
Qu     175804 E=     -402.8714635563 steps=  528 RMS= 0.93125E-03 Markov E=    -402.8644132     t=   707203.1
Qu     175805 E=     -385.6322725077 steps=  728 RMS= 0.96113E-03 Markov E=    -402.8714636     t=   707205.5
Qu     175806 E=     -396.3530647060 steps=  618 RMS= 0.92937E-03 Markov E=    -402.8714636     t=   707207.5
Qu     175807 E=     -402.2479797436 steps=  815 RMS= 0.83907E-03 Markov E=    -402.8714636     t=   707210.4
Qu     175808 E=     -402.8644263322 steps=  584 RMS= 0.92777E-03 Markov E=    -402.8714636     t=   707212.3
Qu     175809 E=     -400.2346445175 steps=  439 RMS= 0.97576E-03 Markov E=    -402.8644263     t=   707213.6
Qu     175810 E=     -398.6802737145 steps=  823 RMS= 0.80082E-03 Markov E=    -402.8644263     t=   707216.6
Qu     175811 E=     -402.5905859216 steps=  449 RMS= 0.98123E-03 Markov E=    -402.8644263     t=   707217.9
Qu     175812 E=     3275.4329002868 steps=  646 RMS= 0.81446E-03 Markov E=    -402.8644263     t=   707220.1
Qu     175813 E=     -402.8644150684 steps=  680 RMS= 0.86045E-03 Markov E=    -402.8644263     t=   707222.5
Qu     175814 E=     -402.8644242957 steps=  456 RMS= 0.95956E-03 Markov E=    -402.8644151     t=   707223.8
Qu     175815 E=     -364.4928290655 steps=  780 RMS= 0.85774E-03 Markov E=    -402.8644243     t=   707226.6
Qu     175816 E=     -393.8419541217 steps=  554 RMS= 0.97989E-03 Markov E=    -402.8644243     t=   707228.3
Qu     175817 E=     -399.6714747917 steps=  514 RMS= 0.88064E-03 Markov E=    -402.8644243     t=   707229.9
Qu     175818 E=     -402.8644163469 steps=  607 RMS= 0.81768E-03 Markov E=    -402.8644243     t=   707231.9
Qu     175819 E=     -402.8644317530 steps=  563 RMS= 0.99497E-03 Markov E=    -402.8644163     t=   707233.9
Qu     175820 E=     -402.8644262630 steps=  448 RMS= 0.89270E-03 Markov E=    -402.8644318     t=   707235.2
Qu     175821 E=     -402.8677438297 steps=  490 RMS= 0.90681E-03 Markov E=    -402.8644263     t=   707236.7
Qu     175822 E=     -389.1560092156 steps=  515 RMS= 0.82125E-03 Markov E=    -402.8677438     t=   707238.2
Qu     175823 E=     -402.8644287510 steps=  508 RMS= 0.96158E-03 Markov E=    -402.8677438     t=   707239.8
Qu     175824 E=     -396.5655597724 steps=  644 RMS= 0.83993E-03 Markov E=    -402.8644288     t=   707241.9
Qu     175825 E=     3313.8542349205 steps=  496 RMS= 0.93770E-03 Markov E=    -402.8644288     t=   707243.4
Qu     175826 E=     -391.9375128785 steps=  595 RMS= 0.91732E-03 Markov E=    -402.8644288     t=   707245.4
Qu     175827 E=     -384.6779496891 steps=  800 RMS= 0.92196E-03 Markov E=    -402.8644288     t=   707248.2
Qu     175828 E=     -401.9543368801 steps=  397 RMS= 0.95534E-03 Markov E=    -402.8644288     t=   707249.3
Qu     175829 E=     -389.4152473854 steps=  783 RMS= 0.81311E-03 Markov E=    -401.9543369     t=   707252.0
Qu     175830 E=     -397.5075741983 steps=  497 RMS= 0.96922E-03 Markov E=    -401.9543369     t=   707253.5
Qu     175831 E=     -401.9013467956 steps=  796 RMS= 0.87892E-03 Markov E=    -401.9543369     t=   707256.3
Qu     175832 E=     -395.8894505631 steps=  694 RMS= 0.64957E-03 Markov E=    -401.9013468     t=   707258.7
Qu     175833 E=     -388.9059353389 steps=  913 RMS= 0.98963E-03 Markov E=    -401.9013468     t=   707261.9
Qu     175834 E=     -386.8112196629 steps=  848 RMS= 0.85025E-03 Markov E=    -401.9013468     t=   707265.0
Qu     175835 E=     -398.9052677455 steps=  512 RMS= 0.93034E-03 Markov E=    -401.9013468     t=   707266.5
Qu     175836 E=     -402.2043465981 steps=  711 RMS= 0.80038E-03 Markov E=    -401.9013468     t=   707269.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175837  did not converge
Qu     175837 E=  1048792.0379806110 steps= 5806 RMS= 0.54767E-01 Markov E=    -402.2043466     t=   707294.6
Qu     175838 E=     -398.9060834517 steps=  433 RMS= 0.98731E-03 Markov E=    -402.2043466     t=   707295.8
Qu     175839 E=     -394.0328422087 steps=  632 RMS= 0.96040E-03 Markov E=    -402.2043466     t=   707297.9
Qu     175840 E=     -402.2043669516 steps=  519 RMS= 0.95268E-03 Markov E=    -402.2043466     t=   707299.5
Qu     175841 E=     -396.6436811076 steps=  509 RMS= 0.95632E-03 Markov E=    -402.2043670     t=   707301.1
Qu     175842 E=     -393.8141745733 steps=  640 RMS= 0.91295E-03 Markov E=    -402.2043670     t=   707303.2
Qu     175843 E=     -402.2043556841 steps=  594 RMS= 0.95377E-03 Markov E=    -402.2043670     t=   707305.1
Qu     175844 E=     -402.2043783894 steps=  500 RMS= 0.78826E-03 Markov E=    -402.2043557     t=   707306.6
Qu     175845 E=     -388.0965992702 steps=  562 RMS= 0.90181E-03 Markov E=    -402.2043784     t=   707308.4
Qu     175846 E=     -369.2972985393 steps=  608 RMS= 0.97584E-03 Markov E=    -402.2043784     t=   707310.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175847  did not converge
Qu     175847 E=   414430.2364221012 steps= 6726 RMS= 0.20810E-02 Markov E=    -402.2043784     t=   707341.0
Qu     175848 E=     -396.6603518938 steps=  491 RMS= 0.76026E-03 Markov E=    -402.2043784     t=   707342.5
Qu     175849 E=     -393.6401801537 steps=  520 RMS= 0.83310E-03 Markov E=    -402.2043784     t=   707344.1
Qu     175850 E=     -402.2043414932 steps=  428 RMS= 0.86125E-03 Markov E=    -402.2043784     t=   707345.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     175851 E=     -402.2043713419 steps=  600 RMS= 0.55691E-03 Markov E=    -402.2043415     t=   707347.3
Qu     175852 E=     -388.5157920703 steps=  587 RMS= 0.97174E-03 Markov E=    -402.2043713     t=   707349.2
Qu     175853 E=     3319.1834490531 steps=  720 RMS= 0.88965E-03 Markov E=    -402.2043713     t=   707351.6
Qu     175854 E=     -390.7022066571 steps=  693 RMS= 0.75724E-03 Markov E=    -402.2043713     t=   707354.0
Qu     175855 E=     -402.2059085041 steps=  675 RMS= 0.90792E-03 Markov E=    -402.2043713     t=   707356.3
Qu     175856 E=     5826.1353594631 steps=  757 RMS= 0.87554E-03 Markov E=    -402.2059085     t=   707359.0
Qu     175857 E=     -399.8685910400 steps=  470 RMS= 0.84231E-03 Markov E=    -402.2059085     t=   707360.4
Qu     175858 E=     -390.9109163786 steps=  694 RMS= 0.92193E-03 Markov E=    -402.2059085     t=   707362.8
Qu     175859 E=     -402.2043704205 steps=  335 RMS= 0.78743E-03 Markov E=    -402.2059085     t=   707363.6
Qu     175860 E=     -391.3703133651 steps=  779 RMS= 0.78889E-03 Markov E=    -402.2043704     t=   707366.4
Qu     175861 E=     -398.0120858597 steps=  464 RMS= 0.92641E-03 Markov E=    -402.2043704     t=   707367.7
Qu     175862 E=     -388.4609255187 steps=  742 RMS= 0.65528E-03 Markov E=    -402.2043704     t=   707370.4
Qu     175863 E=     -395.9023068192 steps=  849 RMS= 0.94823E-03 Markov E=    -402.2043704     t=   707373.5
Qu     175864 E=     -402.2043648183 steps=  459 RMS= 0.90002E-03 Markov E=    -402.2043704     t=   707374.8
Qu     175865 E=     -390.3484397564 steps=  618 RMS= 0.98471E-03 Markov E=    -402.2043648     t=   707376.9
Qu     175866 E=     -397.0906438064 steps=  725 RMS= 0.85840E-03 Markov E=    -402.2043648     t=   707379.4
Qu     175867 E=     -387.1993424961 steps=  714 RMS= 0.99888E-03 Markov E=    -402.2043648     t=   707381.8
Qu     175868 E=     -402.2043335577 steps=  646 RMS= 0.90991E-03 Markov E=    -402.2043648     t=   707384.0
Qu     175869 E=     -402.2043322625 steps=  334 RMS= 0.72341E-03 Markov E=    -402.2043336     t=   707384.9
Qu     175870 E=     -383.5185617478 steps=  678 RMS= 0.94668E-03 Markov E=    -402.2043323     t=   707387.2
Qu     175871 E=     -396.5827039637 steps=  735 RMS= 0.84105E-03 Markov E=    -402.2043323     t=   707389.8
Qu     175872 E=     -386.3160975598 steps= 1166 RMS= 0.87670E-03 Markov E=    -402.2043323     t=   707394.0
Qu     175873 E=     -402.2043755897 steps=  438 RMS= 0.90638E-03 Markov E=    -402.2043323     t=   707395.2
Qu     175874 E=     -397.3231836041 steps=  721 RMS= 0.95090E-03 Markov E=    -402.2043756     t=   707397.7
Qu     175875 E=     -398.7529501275 steps=  444 RMS= 0.97252E-03 Markov E=    -402.2043756     t=   707399.0
Qu     175876 E=     -395.2206754550 steps=  682 RMS= 0.79334E-03 Markov E=    -402.2043756     t=   707401.3
Qu     175877 E=     -401.9543780531 steps=  760 RMS= 0.90002E-03 Markov E=    -402.2043756     t=   707404.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175878  did not converge
Qu     175878 E=  1006719.7681883020 steps= 7855 RMS= 0.14744E-01 Markov E=    -402.2043756     t=   707440.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     175879 E=     -402.3132671446 steps=  634 RMS= 0.87468E-03 Markov E=    -402.2043756     t=   707442.7
Qu     175880 E=     -386.7621711084 steps=  697 RMS= 0.84129E-03 Markov E=    -402.3132671     t=   707444.9
Qu     175881 E=     2115.2606029551 steps=  715 RMS= 0.93118E-03 Markov E=    -402.3132671     t=   707447.3
Qu     175882 E=     -402.2043700914 steps=  487 RMS= 0.98928E-03 Markov E=    -402.3132671     t=   707448.8
Qu     175883 E=     -399.4678381033 steps=  458 RMS= 0.86529E-03 Markov E=    -402.2043701     t=   707450.1
Qu     175884 E=     3319.8573736228 steps=  651 RMS= 0.92882E-03 Markov E=    -402.2043701     t=   707452.3
Qu     175885 E=     -399.0065197058 steps=  786 RMS= 0.68736E-03 Markov E=    -402.2043701     t=   707455.1
Qu     175886 E=     -401.9308366722 steps=  434 RMS= 0.84318E-03 Markov E=    -402.2043701     t=   707456.3
Qu     175887 E=     -392.0419696466 steps=  636 RMS= 0.82359E-03 Markov E=    -401.9308367     t=   707458.4
Qu     175888 E=     -399.1010734722 steps=  434 RMS= 0.96366E-03 Markov E=    -401.9308367     t=   707459.7
Qu     175889 E=     -392.5940994361 steps=  684 RMS= 0.96151E-03 Markov E=    -401.9308367     t=   707461.9
Qu     175890 E=     -387.6149428350 steps=  767 RMS= 0.87929E-03 Markov E=    -401.9308367     t=   707464.5
Qu     175891 E=     -390.8735140561 steps=  883 RMS= 0.80838E-03 Markov E=    -401.9308367     t=   707467.6
Qu     175892 E=     -398.4355265502 steps=  715 RMS= 0.97694E-03 Markov E=    -401.9308367     t=   707470.1
Qu     175893 E=     -384.0518296246 steps=  713 RMS= 0.76545E-03 Markov E=    -401.9308367     t=   707472.5
Qu     175894 E=     -399.1010911585 steps=  510 RMS= 0.80946E-03 Markov E=    -401.9308367     t=   707474.1
Qu     175895 E=     -386.5746982442 steps=  744 RMS= 0.70011E-03 Markov E=    -399.1010912     t=   707476.7
Qu     175896 E=     -399.1010722272 steps=  434 RMS= 0.83400E-03 Markov E=    -399.1010912     t=   707478.0
Qu     175897 E=     -390.7284304092 steps=  726 RMS= 0.92299E-03 Markov E=    -399.1010722     t=   707480.4
Qu     175898 E=     -389.1484236266 steps=  562 RMS= 0.99333E-03 Markov E=    -399.1010722     t=   707482.2
Qu     175899 E=     -397.4774577444 steps=  559 RMS= 0.86545E-03 Markov E=    -399.1010722     t=   707484.0
Qu     175900 E=     -397.0876164078 steps=  659 RMS= 0.87508E-03 Markov E=    -397.4774577     t=   707486.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     175901 E=     -396.4195245733 steps=  740 RMS= 0.90954E-03 Markov E=    -397.0876164     t=   707488.8
Qu     175902 E=     -385.6005910193 steps=  619 RMS= 0.91347E-03 Markov E=    -396.4195246     t=   707490.9
Qu     175903 E=     -397.4782390665 steps=  673 RMS= 0.94272E-03 Markov E=    -396.4195246     t=   707493.2
Qu     175904 E=     -397.5420721486 steps=  677 RMS= 0.64073E-03 Markov E=    -397.4782391     t=   707495.4
Qu     175905 E=     -402.2702167330 steps=  722 RMS= 0.92881E-03 Markov E=    -397.5420721     t=   707497.9
Qu     175906 E=     -393.8570186297 steps=  553 RMS= 0.94051E-03 Markov E=    -402.2702167     t=   707499.6
Qu     175907 E=     -396.4554161642 steps= 1079 RMS= 0.82969E-03 Markov E=    -402.2702167     t=   707503.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175908  did not converge
Qu     175908 E=     -396.4209276181 steps=  992 RMS= 0.84524E-02 Markov E=    -402.2702167     t=   707507.4
Qu     175909 E=     -397.8804756446 steps=  809 RMS= 0.99024E-03 Markov E=    -402.2702167     t=   707510.2
Qu     175910 E=     -402.2702177017 steps=  440 RMS= 0.98037E-03 Markov E=    -402.2702167     t=   707511.5
Qu     175911 E=     -388.4446076998 steps=  803 RMS= 0.95376E-03 Markov E=    -402.2702177     t=   707514.3
Qu     175912 E=     -397.7439968145 steps=  477 RMS= 0.91390E-03 Markov E=    -402.2702177     t=   707515.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175913  did not converge
Qu     175913 E=   943186.4726541026 steps= 6978 RMS= 0.35753E-01 Markov E=    -402.2702177     t=   707547.3
Qu     175914 E=     -393.2298879715 steps=  566 RMS= 0.85049E-03 Markov E=    -402.2702177     t=   707549.0
Qu     175915 E=     -400.6275748891 steps=  461 RMS= 0.87034E-03 Markov E=    -402.2702177     t=   707550.4
Qu     175916 E=     -400.6275174784 steps=  492 RMS= 0.95227E-03 Markov E=    -400.6275749     t=   707551.9
Qu     175917 E=     -392.7743975855 steps=  627 RMS= 0.91839E-03 Markov E=    -400.6275175     t=   707554.0
Qu     175918 E=     -391.5516049644 steps=  906 RMS= 0.81929E-03 Markov E=    -400.6275175     t=   707557.2
Qu     175919 E=     -392.8085896710 steps=  492 RMS= 0.83449E-03 Markov E=    -400.6275175     t=   707558.7
Qu     175920 E=     -394.7378937332 steps=  492 RMS= 0.88351E-03 Markov E=    -400.6275175     t=   707560.1
Qu     175921 E=     -401.0458081345 steps=  442 RMS= 0.85816E-03 Markov E=    -400.6275175     t=   707561.4
Qu     175922 E=     -401.0458030358 steps=  341 RMS= 0.95516E-03 Markov E=    -401.0458081     t=   707562.2
Qu     175923 E=     -396.4145375417 steps=  758 RMS= 0.72661E-03 Markov E=    -401.0458030     t=   707564.9
Qu     175924 E=     -398.2097863850 steps=  836 RMS= 0.88260E-03 Markov E=    -401.0458030     t=   707567.9
Qu     175925 E=     -382.8124163270 steps=  589 RMS= 0.99744E-03 Markov E=    -401.0458030     t=   707569.7
Qu     175926 E=     -398.5425748630 steps=  461 RMS= 0.94101E-03 Markov E=    -401.0458030     t=   707571.1
Qu     175927 E=     -395.2929679790 steps=  758 RMS= 0.97718E-03 Markov E=    -401.0458030     t=   707573.7
Qu     175928 E=     -388.3714071283 steps= 1024 RMS= 0.76676E-03 Markov E=    -401.0458030     t=   707577.5
Qu     175929 E=     -398.2091583448 steps=  716 RMS= 0.83668E-03 Markov E=    -401.0458030     t=   707579.9
Qu     175930 E=     -398.2696561791 steps=  857 RMS= 0.39649E-03 Markov E=    -401.0458030     t=   707583.0
Qu     175931 E=     -384.9302312339 steps=  755 RMS= 0.85134E-03 Markov E=    -401.0458030     t=   707585.6
Qu     175932 E=     -396.9957508597 steps=  515 RMS= 0.95509E-03 Markov E=    -401.0458030     t=   707587.1
Qu     175933 E=     -390.2896120391 steps=  791 RMS= 0.70103E-03 Markov E=    -396.9957509     t=   707589.8
Qu     175934 E=     -392.2367801623 steps=  631 RMS= 0.91636E-03 Markov E=    -396.9957509     t=   707592.0
Qu     175935 E=     -397.7767789640 steps=  875 RMS= 0.91154E-03 Markov E=    -396.9957509     t=   707595.1
Qu     175936 E=     -397.8769244733 steps=  459 RMS= 0.96137E-03 Markov E=    -397.7767790     t=   707596.5
Qu     175937 E=     -386.0228523821 steps=  529 RMS= 0.99460E-03 Markov E=    -397.8769245     t=   707598.1
Qu     175938 E=     -395.3909868934 steps=  630 RMS= 0.79186E-03 Markov E=    -397.8769245     t=   707600.2
Qu     175939 E=     -397.8769156866 steps=  448 RMS= 0.90186E-03 Markov E=    -397.8769245     t=   707601.5
Qu     175940 E=     -397.9743369316 steps=  710 RMS= 0.96402E-03 Markov E=    -397.8769157     t=   707603.9
Qu     175941 E=     3309.5023246523 steps=  760 RMS= 0.96239E-03 Markov E=    -397.9743369     t=   707606.6
Qu     175942 E=     -383.0248704779 steps=  652 RMS= 0.89843E-03 Markov E=    -397.9743369     t=   707608.8
Qu     175943 E=     -388.7321231574 steps=  942 RMS= 0.87775E-03 Markov E=    -397.9743369     t=   707612.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175944  did not converge
Qu     175944 E= 16687475.8448991300 steps= 8431 RMS=  1.3859     Markov E=    -397.9743369     t=   707652.5
Qu     175945 E=     -397.9691904836 steps=  592 RMS= 0.83238E-03 Markov E=    -397.9743369     t=   707654.4
Qu     175946 E=     -389.9332253105 steps=  611 RMS= 0.84465E-03 Markov E=    -397.9691905     t=   707656.4
Qu     175947 E=     -397.9691283673 steps=  725 RMS= 0.97725E-03 Markov E=    -397.9691905     t=   707658.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175948  did not converge
Qu     175948 E=   148685.8205215476 steps=  244 RMS=  18470.     Markov E=    -397.9691284     t=   707660.5
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     175949 E=     -396.8481956279 steps=  469 RMS= 0.90249E-03 Markov E=    -397.9691284     t=   707661.9
Qu     175950 E=     -399.0038779730 steps=  403 RMS= 0.95145E-03 Markov E=    -396.8481956     t=   707663.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     175951 E=     -395.3753052343 steps=  754 RMS= 0.95684E-03 Markov E=    -399.0038780     t=   707665.7
Qu     175952 E=     -399.0048466328 steps=  616 RMS= 0.99955E-03 Markov E=    -399.0038780     t=   707667.7
Qu     175953 E=     -389.3509239936 steps=  598 RMS= 0.81748E-03 Markov E=    -399.0048466     t=   707669.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175954  did not converge
Qu     175954 E=     -391.9823312345 steps=  989 RMS= 0.22255E-01 Markov E=    -399.0048466     t=   707673.5
Qu     175955 E=     -380.1239428956 steps=  927 RMS= 0.91854E-03 Markov E=    -399.0048466     t=   707676.8
Qu     175956 E=     -399.0518469203 steps=  494 RMS= 0.76199E-03 Markov E=    -399.0048466     t=   707678.4
WARNING - Quench  175957  did not converge
Qu     175957 E=  1011020.9278914780 steps=10000 RMS=  1.5732     Markov E=    -399.0518469     t=   707723.5
Qu     175958 E=     -397.1495132560 steps=  585 RMS= 0.77733E-03 Markov E=    -399.0518469     t=   707725.4
Qu     175959 E=     -396.2480566949 steps=  766 RMS= 0.76243E-03 Markov E=    -397.1495133     t=   707728.1
Qu     175960 E=     -396.3875301794 steps=  699 RMS= 0.86939E-03 Markov E=    -396.2480567     t=   707730.4
Qu     175961 E=     -379.1806440400 steps=  742 RMS= 0.78763E-03 Markov E=    -396.3875302     t=   707732.9
Qu     175962 E=     -396.3875476661 steps=  457 RMS= 0.68946E-03 Markov E=    -396.3875302     t=   707734.2
Qu     175963 E=     -395.7944325553 steps=  846 RMS= 0.96538E-03 Markov E=    -396.3875477     t=   707737.3
Qu     175964 E=     -381.9043032257 steps=  872 RMS= 0.35569E-03 Markov E=    -395.7944326     t=   707740.4
Qu     175965 E=     -393.9796790849 steps=  718 RMS= 0.99175E-03 Markov E=    -395.7944326     t=   707742.9
Qu     175966 E=     -395.7930753438 steps=  457 RMS= 0.85113E-03 Markov E=    -395.7944326     t=   707744.2
Qu     175967 E=     -394.0645068276 steps=  983 RMS= 0.97175E-03 Markov E=    -395.7930753     t=   707747.7
Qu     175968 E=     -395.7938544444 steps=  479 RMS= 0.95362E-03 Markov E=    -395.7930753     t=   707749.1
Qu     175969 E=     -396.4262845831 steps=  607 RMS= 0.98577E-03 Markov E=    -395.7938544     t=   707751.0
Qu     175970 E=     -396.3484899164 steps= 1051 RMS= 0.73790E-03 Markov E=    -396.4262846     t=   707755.1
Qu     175971 E=     -365.7762773737 steps= 1020 RMS= 0.75808E-03 Markov E=    -396.3484899     t=   707758.6
Qu     175972 E=     -392.6132809680 steps=  722 RMS= 0.95778E-03 Markov E=    -396.3484899     t=   707761.1
Qu     175973 E=     -406.1337654027 steps=  363 RMS= 0.98867E-03 Markov E=    -396.3484899     t=   707762.0
Qu     175974 E=     -396.6560176216 steps=  562 RMS= 0.94071E-03 Markov E=    -406.1337654     t=   707763.8
Qu     175975 E=     -386.9467730964 steps=  786 RMS= 0.93824E-03 Markov E=    -406.1337654     t=   707766.4
Qu     175976 E=     -384.3533533449 steps=  652 RMS= 0.85919E-03 Markov E=    -406.1337654     t=   707768.6
Qu     175977 E=     -385.9349981447 steps=  758 RMS= 0.94364E-03 Markov E=    -406.1337654     t=   707771.3
Qu     175978 E=     -394.0197480155 steps=  397 RMS= 0.88311E-03 Markov E=    -406.1337654     t=   707772.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  175979  did not converge
Qu     175979 E=   159482.5266613551 steps= 5210 RMS= 0.36290E-02 Markov E=    -406.1337654     t=   707796.5
Qu     175980 E=     -391.6650197980 steps=  753 RMS= 0.85862E-03 Markov E=    -406.1337654     t=   707799.1
Qu     175981 E=     -397.2398797046 steps=  730 RMS= 0.70416E-03 Markov E=    -406.1337654     t=   707801.5
Qu     175982 E=     -394.8672665718 steps=  694 RMS= 0.94016E-03 Markov E=    -406.1337654     t=   707803.8
Qu     175983 E=     -393.0768611263 steps=  940 RMS= 0.97009E-03 Markov E=    -406.1337654     t=   707807.2
Qu     175984 E=     -403.3610105806 steps=  724 RMS= 0.92611E-03 Markov E=    -406.1337654     t=   707809.7
Qu     175985 E=     -403.9683928175 steps=  439 RMS= 0.77547E-03 Markov E=    -406.1337654     t=   707810.9
Qu     175986 E=     -406.1337605397 steps=  392 RMS= 0.95915E-03 Markov E=    -406.1337654     t=   707812.0
Qu     175987 E=     -383.9027053390 steps=  598 RMS= 0.97896E-03 Markov E=    -406.1337605     t=   707814.0
Qu     175988 E=     -393.6467030656 steps=  672 RMS= 0.97320E-03 Markov E=    -406.1337605     t=   707816.3
Qu     175989 E=     -395.7900553101 steps=  618 RMS= 0.89649E-03 Markov E=    -406.1337605     t=   707818.3
Qu     175990 E=     -387.8999871813 steps=  746 RMS= 0.85874E-03 Markov E=    -406.1337605     t=   707820.9
Qu     175991 E=     -406.1337750722 steps=  350 RMS= 0.76281E-03 Markov E=    -406.1337605     t=   707821.8
Qu     175992 E=     -398.4659258169 steps=  542 RMS= 0.93098E-03 Markov E=    -406.1337751     t=   707823.5
Qu     175993 E=     -404.8792992559 steps=  373 RMS= 0.97896E-03 Markov E=    -406.1337751     t=   707824.5
Qu     175994 E=     -400.9391420549 steps=  676 RMS= 0.89564E-03 Markov E=    -406.1337751     t=   707826.8
Qu     175995 E=     -395.7920046921 steps=  538 RMS= 0.92497E-03 Markov E=    -406.1337751     t=   707828.5
WARNING - Quench  175996  did not converge
Qu     175996 E=  1644858.3379623930 steps=10000 RMS= 0.49956     Markov E=    -406.1337751     t=   707874.9
Qu     175997 E=     -406.1337699964 steps=  281 RMS= 0.99722E-03 Markov E=    -406.1337751     t=   707875.6
Qu     175998 E=     -395.8222918415 steps=  765 RMS= 0.93101E-03 Markov E=    -406.1337700     t=   707878.2
Qu     175999 E=     -391.9040968410 steps=  678 RMS= 0.78718E-03 Markov E=    -406.1337700     t=   707880.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176000  did not converge
Qu     176000 E=   419040.2039057402 steps= 8331 RMS= 0.95112E-02 Markov E=    -406.1337700     t=   707917.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     176001 E=     -398.0620783543 steps=  752 RMS= 0.77064E-03 Markov E=    -406.1337700     t=   707920.3
Qu     176002 E=     3317.6490202596 steps=  617 RMS= 0.82719E-03 Markov E=    -406.1337700     t=   707922.3
Qu     176003 E=     -397.2071137415 steps=  458 RMS= 0.99492E-03 Markov E=    -406.1337700     t=   707923.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176004  did not converge
Qu     176004 E=   426668.7986159303 steps= 7827 RMS= 0.33830E-01 Markov E=    -406.1337700     t=   707958.9
Qu     176005 E=     -399.2294039486 steps=  514 RMS= 0.81094E-03 Markov E=    -406.1337700     t=   707960.5
Qu     176006 E=     -392.4496022715 steps=  669 RMS= 0.81869E-03 Markov E=    -406.1337700     t=   707962.8
Qu     176007 E=     -390.7784039906 steps=  636 RMS= 0.62548E-03 Markov E=    -406.1337700     t=   707964.9
Qu     176008 E=     -385.3614431916 steps= 1264 RMS= 0.84610E-03 Markov E=    -406.1337700     t=   707969.5
Qu     176009 E=     -401.4950692931 steps=  685 RMS= 0.82301E-03 Markov E=    -406.1337700     t=   707971.9
Qu     176010 E=     -389.1520969114 steps=  949 RMS= 0.83658E-03 Markov E=    -406.1337700     t=   707975.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176011  did not converge
Qu     176011 E=     -386.1064897814 steps=  983 RMS= 0.18243E-01 Markov E=    -406.1337700     t=   707979.2
Qu     176012 E=     -387.3519652922 steps=  524 RMS= 0.84804E-03 Markov E=    -406.1337700     t=   707980.8
Qu     176013 E=     -406.1340266801 steps=  848 RMS= 0.60688E-03 Markov E=    -406.1337700     t=   707983.9
Qu     176014 E=     -386.0950321929 steps=  971 RMS= 0.45764E-03 Markov E=    -406.1340267     t=   707987.5
Qu     176015 E=     -400.8391790584 steps=  448 RMS= 0.91975E-03 Markov E=    -406.1340267     t=   707988.8
Qu     176016 E=     -403.9683881641 steps=  402 RMS= 0.93207E-03 Markov E=    -406.1340267     t=   707989.9
Qu     176017 E=     -399.7946355287 steps=  572 RMS= 0.97887E-03 Markov E=    -406.1340267     t=   707991.8
Qu     176018 E=     3287.1777204408 steps=  591 RMS= 0.96449E-03 Markov E=    -406.1340267     t=   707993.7
Qu     176019 E=     -388.7289611267 steps=  530 RMS= 0.97138E-03 Markov E=    -406.1340267     t=   707995.3
Qu     176020 E=     -395.7920054853 steps=  502 RMS= 0.72093E-03 Markov E=    -406.1340267     t=   707996.8
Qu     176021 E=     -393.5208170488 steps=  725 RMS= 0.99920E-03 Markov E=    -406.1340267     t=   707999.3
Qu     176022 E=     -401.7070572850 steps=  472 RMS= 0.96256E-03 Markov E=    -406.1340267     t=   708000.8
Qu     176023 E=     -406.1337742878 steps=  361 RMS= 0.72420E-03 Markov E=    -406.1340267     t=   708001.7
Qu     176024 E=     -396.8781159692 steps=  415 RMS= 0.75543E-03 Markov E=    -406.1337743     t=   708002.9
Qu     176025 E=     -395.7920055370 steps=  622 RMS= 0.73628E-03 Markov E=    -406.1337743     t=   708005.0
Qu     176026 E=     -406.1337619269 steps=  358 RMS= 0.96161E-03 Markov E=    -406.1337743     t=   708006.0
Qu     176027 E=     -374.5902322019 steps=  736 RMS= 0.98574E-03 Markov E=    -406.1337619     t=   708008.6
Qu     176028 E=     -395.5589440817 steps=  630 RMS= 0.88473E-03 Markov E=    -406.1337619     t=   708010.7
Qu     176029 E=     -403.4575408496 steps=  486 RMS= 0.79080E-03 Markov E=    -406.1337619     t=   708012.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176030  did not converge
Qu     176030 E=   419328.5900948851 steps= 6531 RMS= 0.12010E-01 Markov E=    -403.4575408     t=   708042.0
Qu     176031 E=     -384.3092074256 steps=  660 RMS= 0.99180E-03 Markov E=    -403.4575408     t=   708044.2
Qu     176032 E=     -403.4575430541 steps=  446 RMS= 0.57822E-03 Markov E=    -403.4575408     t=   708045.5
Qu     176033 E=     -387.5493340814 steps=  738 RMS= 0.89450E-03 Markov E=    -403.4575431     t=   708048.0
Qu     176034 E=     -405.6624592694 steps=  369 RMS= 0.79063E-03 Markov E=    -403.4575431     t=   708049.0
Qu     176035 E=     -387.8205961062 steps=  605 RMS= 0.98526E-03 Markov E=    -405.6624593     t=   708051.0
Qu     176036 E=     -392.8929854796 steps=  865 RMS= 0.89181E-03 Markov E=    -405.6624593     t=   708054.1
Qu     176037 E=     -395.4616649631 steps=  598 RMS= 0.78809E-03 Markov E=    -405.6624593     t=   708056.1
Qu     176038 E=     -387.7343122266 steps=  657 RMS= 0.83544E-03 Markov E=    -405.6624593     t=   708058.3
Qu     176039 E=     -405.6624507225 steps=  386 RMS= 0.99633E-03 Markov E=    -405.6624593     t=   708059.4
Qu     176040 E=     -394.9772300631 steps=  745 RMS= 0.68137E-03 Markov E=    -405.6624507     t=   708061.9
Qu     176041 E=     -389.3230470082 steps=  517 RMS= 0.99595E-03 Markov E=    -405.6624507     t=   708063.5
Qu     176042 E=     -400.1029354934 steps=  728 RMS= 0.63646E-03 Markov E=    -405.6624507     t=   708066.0
Qu     176043 E=     -405.6624711050 steps=  897 RMS= 0.55911E-03 Markov E=    -405.6624507     t=   708069.3
Qu     176044 E=     -378.8254644207 steps=  783 RMS= 0.87793E-03 Markov E=    -405.6624711     t=   708072.1
Qu     176045 E=     -405.2961794739 steps=  456 RMS= 0.87002E-03 Markov E=    -405.6624711     t=   708073.4
Qu     176046 E=     -390.0201655188 steps=  657 RMS= 0.98540E-03 Markov E=    -405.2961795     t=   708075.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176047  did not converge
Qu     176047 E=   418580.1663872836 steps= 5831 RMS= 0.96319E-02 Markov E=    -405.2961795     t=   708102.1
Qu     176048 E=     -403.9031861576 steps=  347 RMS= 0.88743E-03 Markov E=    -405.2961795     t=   708103.0
Qu     176049 E=     -390.0074237216 steps=  572 RMS= 0.92147E-03 Markov E=    -405.2961795     t=   708104.8
Qu     176050 E=     -402.7235840633 steps=  655 RMS= 0.96515E-03 Markov E=    -405.2961795     t=   708107.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     176051 E=     -391.2300320232 steps= 1034 RMS= 0.76611E-03 Markov E=    -405.2961795     t=   708110.8
Qu     176052 E=     -399.8813092660 steps=  364 RMS= 0.98952E-03 Markov E=    -405.2961795     t=   708111.8
Qu     176053 E=     -395.5263390205 steps=  581 RMS= 0.95850E-03 Markov E=    -405.2961795     t=   708113.6
Qu     176054 E=     -395.2472822373 steps=  664 RMS= 0.90432E-03 Markov E=    -405.2961795     t=   708115.8
Qu     176055 E=     -390.6234269483 steps=  679 RMS= 0.84614E-03 Markov E=    -405.2961795     t=   708118.1
Qu     176056 E=     -396.7269481442 steps=  806 RMS= 0.75330E-03 Markov E=    -405.2961795     t=   708120.9
Qu     176057 E=     -405.2961755349 steps=  406 RMS= 0.90583E-03 Markov E=    -405.2961795     t=   708122.0
Qu     176058 E=     -405.2961823306 steps=  413 RMS= 0.96244E-03 Markov E=    -405.2961755     t=   708123.2
Qu     176059 E=     -405.2961844743 steps=  434 RMS= 0.81424E-03 Markov E=    -405.2961823     t=   708124.4
Qu     176060 E=     -399.1927597465 steps=  378 RMS= 0.71961E-03 Markov E=    -405.2961845     t=   708125.5
Qu     176061 E=     -394.7023357007 steps=  605 RMS= 0.89265E-03 Markov E=    -405.2961845     t=   708127.4
Qu     176062 E=     -380.1733171467 steps= 1064 RMS= 0.80618E-03 Markov E=    -405.2961845     t=   708131.3
Qu     176063 E=     -409.8128353146 steps=  400 RMS= 0.79594E-03 Markov E=    -405.2961845     t=   708132.4
Qu     176064 E=     -398.5143139160 steps=  507 RMS= 0.92609E-03 Markov E=    -409.8128353     t=   708133.9
Qu     176065 E=     -406.6241496167 steps=  745 RMS= 0.78680E-03 Markov E=    -409.8128353     t=   708136.5
Qu     176066 E=     -393.5199891887 steps=  575 RMS= 0.80330E-03 Markov E=    -406.6241496     t=   708138.5
Qu     176067 E=     -407.1481637305 steps=  773 RMS= 0.95755E-03 Markov E=    -406.6241496     t=   708141.1
Qu     176068 E=     -403.8261357402 steps=  481 RMS= 0.94132E-03 Markov E=    -407.1481637     t=   708142.6
Qu     176069 E=     -409.8624244608 steps=  603 RMS= 0.97522E-03 Markov E=    -407.1481637     t=   708144.5
Qu     176070 E=     -389.8088102618 steps=  755 RMS= 0.66865E-03 Markov E=    -409.8624245     t=   708147.2
Qu     176071 E=     -392.8262524485 steps=  818 RMS= 0.81585E-03 Markov E=    -409.8624245     t=   708150.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176072  did not converge
Qu     176072 E=   969214.4141005202 steps= 9112 RMS= 0.24025E-01 Markov E=    -409.8624245     t=   708191.5
Qu     176073 E=     -398.1036943590 steps=  617 RMS= 0.80907E-03 Markov E=    -409.8624245     t=   708193.5
Qu     176074 E=     -403.5109815362 steps=  322 RMS= 0.97050E-03 Markov E=    -409.8624245     t=   708194.4
Qu     176075 E=     -409.8128404037 steps=  311 RMS= 0.97931E-03 Markov E=    -409.8624245     t=   708195.1
Qu     176076 E=     -409.8128519096 steps=  321 RMS= 0.83094E-03 Markov E=    -409.8128404     t=   708196.0
Qu     176077 E=     -400.8863241462 steps= 1192 RMS= 0.83417E-03 Markov E=    -409.8128519     t=   708200.5
Qu     176078 E=     -411.3284875134 steps=  395 RMS= 0.84441E-03 Markov E=    -409.8128519     t=   708201.6
Qu     176079 E=     -397.3388713356 steps=  425 RMS= 0.96300E-03 Markov E=    -411.3284875     t=   708202.8
Qu     176080 E=     -405.1853334337 steps=  646 RMS= 0.89036E-03 Markov E=    -411.3284875     t=   708205.0
Qu     176081 E=     -405.7041943787 steps=  649 RMS= 0.96437E-03 Markov E=    -411.3284875     t=   708207.2
Qu     176082 E=     -409.6344349165 steps=  528 RMS= 0.98131E-03 Markov E=    -411.3284875     t=   708208.9
WARNING - Quench  176083  did not converge
Qu     176083 E=   912835.7083076594 steps=10000 RMS=  2.1845     Markov E=    -409.6344349     t=   708253.2
Qu     176084 E=     -396.5978467324 steps=  676 RMS= 0.73444E-03 Markov E=    -409.6344349     t=   708255.4
Qu     176085 E=     -398.4191082331 steps=  464 RMS= 0.98246E-03 Markov E=    -409.6344349     t=   708256.7
Qu     176086 E=     -405.2064138949 steps=  394 RMS= 0.68625E-03 Markov E=    -409.6344349     t=   708257.8
Qu     176087 E=     -400.1283601692 steps=  518 RMS= 0.93812E-03 Markov E=    -409.6344349     t=   708259.4
Qu     176088 E=     -388.3838916334 steps=  822 RMS= 0.85625E-03 Markov E=    -409.6344349     t=   708262.3
Qu     176089 E=     -409.6344104783 steps=  680 RMS= 0.98200E-03 Markov E=    -409.6344349     t=   708264.6
Qu     176090 E=     -384.6292766241 steps=  749 RMS= 0.95350E-03 Markov E=    -409.6344105     t=   708267.2
Qu     176091 E=     -397.5569260854 steps=  521 RMS= 0.97165E-03 Markov E=    -409.6344105     t=   708268.8
Qu     176092 E=     -394.6010784882 steps=  708 RMS= 0.99909E-03 Markov E=    -409.6344105     t=   708271.1
Qu     176093 E=     -387.8393956854 steps=  667 RMS= 0.91653E-03 Markov E=    -409.6344105     t=   708273.4
Qu     176094 E=     -405.7198878864 steps=  692 RMS= 0.80299E-03 Markov E=    -409.6344105     t=   708275.7
Qu     176095 E=     -405.7041641808 steps=  651 RMS= 0.84909E-03 Markov E=    -409.6344105     t=   708277.8
Qu     176096 E=     -409.6344289218 steps=  372 RMS= 0.98320E-03 Markov E=    -409.6344105     t=   708278.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176097  did not converge
Qu     176097 E=   969200.5911808924 steps= 9065 RMS= 0.52831E-01 Markov E=    -409.6344289     t=   708320.0
Qu     176098 E=     -409.6344179085 steps=  492 RMS= 0.74410E-03 Markov E=    -409.6344289     t=   708321.5
Qu     176099 E=     -401.3761364622 steps=  520 RMS= 0.86143E-03 Markov E=    -409.6344179     t=   708323.1
Qu     176100 E=     -391.7778800981 steps=  600 RMS= 0.93391E-03 Markov E=    -409.6344179     t=   708325.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     176101 E=     -398.4883657982 steps=  614 RMS= 0.93187E-03 Markov E=    -409.6344179     t=   708327.1
Qu     176102 E=     -405.7041957671 steps=  662 RMS= 0.91363E-03 Markov E=    -409.6344179     t=   708329.4
WARNING - Quench  176103  did not converge
Qu     176103 E=   431513.4028802801 steps=10000 RMS= 0.97727     Markov E=    -409.6344179     t=   708373.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176104  did not converge
Qu     176104 E=     -399.4329811404 steps=  989 RMS= 0.43122E-01 Markov E=    -409.6344179     t=   708376.7
Qu     176105 E=     -376.6499203826 steps=  639 RMS= 0.81483E-03 Markov E=    -409.6344179     t=   708378.8
Qu     176106 E=     -400.2566570483 steps=  389 RMS= 0.81979E-03 Markov E=    -409.6344179     t=   708379.9
Qu     176107 E=     -409.6344188287 steps=  357 RMS= 0.97399E-03 Markov E=    -409.6344179     t=   708380.8
Qu     176108 E=     -405.3144924749 steps=  527 RMS= 0.99308E-03 Markov E=    -409.6344188     t=   708382.4
Qu     176109 E=     -401.0632241546 steps=  373 RMS= 0.59225E-03 Markov E=    -409.6344188     t=   708383.4
Qu     176110 E=     -405.7041857204 steps=  588 RMS= 0.97354E-03 Markov E=    -409.6344188     t=   708385.3
Qu     176111 E=     -395.3298667276 steps=  808 RMS= 0.67874E-03 Markov E=    -409.6344188     t=   708388.1
Qu     176112 E=     -399.2075308038 steps=  546 RMS= 0.83059E-03 Markov E=    -409.6344188     t=   708389.8
Qu     176113 E=     -390.0272470456 steps=  471 RMS= 0.80468E-03 Markov E=    -409.6344188     t=   708391.2
Qu     176114 E=     -403.1027148900 steps=  705 RMS= 0.93048E-03 Markov E=    -409.6344188     t=   708393.5
Qu     176115 E=     -397.0683552623 steps=  652 RMS= 0.94471E-03 Markov E=    -409.6344188     t=   708395.7
Qu     176116 E=     -396.7507717753 steps=  461 RMS= 0.71508E-03 Markov E=    -409.6344188     t=   708397.0
Qu     176117 E=     -390.7761733457 steps=  514 RMS= 0.99486E-03 Markov E=    -409.6344188     t=   708398.6
Qu     176118 E=     -396.6235831654 steps=  684 RMS= 0.96996E-03 Markov E=    -409.6344188     t=   708400.9
Qu     176119 E=     -409.7090203423 steps=  590 RMS= 0.71759E-03 Markov E=    -409.6344188     t=   708402.8
Qu     176120 E=     -409.6344381880 steps=  594 RMS= 0.81863E-03 Markov E=    -409.7090203     t=   708404.7
Qu     176121 E=     -409.2501322055 steps=  449 RMS= 0.95116E-03 Markov E=    -409.6344382     t=   708406.0
Qu     176122 E=     -395.2902106749 steps=  632 RMS= 0.91923E-03 Markov E=    -409.2501322     t=   708408.0
Qu     176123 E=     -401.0073953207 steps=  768 RMS= 0.95111E-03 Markov E=    -409.2501322     t=   708410.7
Qu     176124 E=     -405.7065202427 steps=  429 RMS= 0.67882E-03 Markov E=    -409.2501322     t=   708411.9
Qu     176125 E=     -409.2695757038 steps=  678 RMS= 0.99299E-03 Markov E=    -409.2501322     t=   708414.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176126  did not converge
Qu     176126 E=   405317.6488083667 steps= 8766 RMS= 0.54756E-02 Markov E=    -409.2695757     t=   708452.2
Qu     176127 E=     -409.2501595823 steps=  469 RMS= 0.86283E-03 Markov E=    -409.2695757     t=   708453.6
Qu     176128 E=     -409.4456139318 steps=  393 RMS= 0.89518E-03 Markov E=    -409.2501596     t=   708454.7
Qu     176129 E=     -409.4455933401 steps=  343 RMS= 0.93095E-03 Markov E=    -409.4456139     t=   708455.6
Qu     176130 E=     -394.1731867531 steps=  449 RMS= 0.85945E-03 Markov E=    -409.4455933     t=   708456.9
Qu     176131 E=     -406.3523478145 steps=  462 RMS= 0.79057E-03 Markov E=    -409.4455933     t=   708458.3
Qu     176132 E=     -409.2528961033 steps=  525 RMS= 0.86488E-03 Markov E=    -409.4455933     t=   708460.0
Qu     176133 E=     -411.8825623666 steps=  386 RMS= 0.99644E-03 Markov E=    -409.2528961     t=   708461.0
Qu     176134 E=     -397.2114780800 steps=  600 RMS= 0.87916E-03 Markov E=    -411.8825624     t=   708462.9
Qu     176135 E=     -384.0962465896 steps=  727 RMS= 0.96154E-03 Markov E=    -411.8825624     t=   708465.5
WARNING - Quench  176136  did not converge
Qu     176136 E=   414165.8852178215 steps=10000 RMS= 0.72761     Markov E=    -411.8825624     t=   708510.9
Qu     176137 E=     -411.8825230620 steps=  437 RMS= 0.87337E-03 Markov E=    -411.8825624     t=   708512.1
Qu     176138 E=     -399.5004836699 steps=  437 RMS= 0.98586E-03 Markov E=    -411.8825231     t=   708513.4
Qu     176139 E=     -394.7453373820 steps=  772 RMS= 0.78776E-03 Markov E=    -411.8825231     t=   708516.1
Qu     176140 E=     -411.8825779022 steps= 1178 RMS= 0.79284E-03 Markov E=    -411.8825231     t=   708520.5
Qu     176141 E=     -411.8825446343 steps=  358 RMS= 0.90409E-03 Markov E=    -411.8825779     t=   708521.4
Qu     176142 E=     -393.3332096386 steps=  594 RMS= 0.90696E-03 Markov E=    -411.8825446     t=   708523.3
Qu     176143 E=     -399.0029246086 steps=  479 RMS= 0.96666E-03 Markov E=    -411.8825446     t=   708524.7
Qu     176144 E=     -395.8621706226 steps=  832 RMS= 0.80707E-03 Markov E=    -411.8825446     t=   708527.7
WARNING - Quench  176145  did not converge
Qu     176145 E=   969199.2090425206 steps=10000 RMS=  1.1155     Markov E=    -411.8825446     t=   708572.3
Qu     176146 E=     -406.7966452054 steps=  611 RMS= 0.96266E-03 Markov E=    -411.8825446     t=   708574.3
Qu     176147 E=     -411.8838652155 steps=  691 RMS= 0.84439E-03 Markov E=    -411.8825446     t=   708576.7
Qu     176148 E=     -404.1591028497 steps=  692 RMS= 0.96937E-03 Markov E=    -411.8838652     t=   708578.9
Qu     176149 E=     -411.8825509768 steps=  314 RMS= 0.97176E-03 Markov E=    -411.8838652     t=   708579.7
Qu     176150 E=     -403.0852769368 steps=  387 RMS= 0.98756E-03 Markov E=    -411.8825510     t=   708580.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     176151 E=     -411.9208219181 steps=  613 RMS= 0.72715E-03 Markov E=    -411.8825510     t=   708582.8
Qu     176152 E=     -411.8825473955 steps=  300 RMS= 0.99949E-03 Markov E=    -411.9208219     t=   708583.5
Qu     176153 E=     2981.9981850219 steps=  869 RMS= 0.81881E-03 Markov E=    -411.8825474     t=   708586.7
Qu     176154 E=     -412.1944115473 steps=  649 RMS= 0.70156E-03 Markov E=    -411.8825474     t=   708588.8
Qu     176155 E=     -403.7888025176 steps=  689 RMS= 0.98332E-03 Markov E=    -412.1944115     t=   708591.1
WARNING - Quench  176156  did not converge
Qu     176156 E= 16207491.4812078100 steps=10000 RMS=  13.669     Markov E=    -412.1944115     t=   708637.9
Qu     176157 E=     -409.1474357857 steps=  852 RMS= 0.60024E-03 Markov E=    -412.1944115     t=   708641.0
Qu     176158 E=     -412.1943306940 steps=  330 RMS= 0.88906E-03 Markov E=    -412.1944115     t=   708641.8
Qu     176159 E=     -412.1964238176 steps=  644 RMS= 0.58384E-03 Markov E=    -412.1943307     t=   708644.0
Qu     176160 E=     -411.7133406715 steps=  525 RMS= 0.97020E-03 Markov E=    -412.1964238     t=   708645.7
Qu     176161 E=     -405.3378169687 steps=  796 RMS= 0.86387E-03 Markov E=    -412.1964238     t=   708648.6
Qu     176162 E=     -412.1684554281 steps=  756 RMS= 0.48986E-03 Markov E=    -412.1964238     t=   708651.2
Qu     176163 E=     -403.7809151325 steps= 1038 RMS= 0.77642E-03 Markov E=    -412.1684554     t=   708655.1
Qu     176164 E=     -404.2568256039 steps=  608 RMS= 0.90302E-03 Markov E=    -412.1684554     t=   708657.2
Qu     176165 E=     -392.6741913417 steps=  609 RMS= 0.93175E-03 Markov E=    -412.1684554     t=   708659.1
Qu     176166 E=     -385.1297905880 steps=  633 RMS= 0.85097E-03 Markov E=    -412.1684554     t=   708661.3
Qu     176167 E=     -399.6547122697 steps=  870 RMS= 0.66459E-03 Markov E=    -412.1684554     t=   708664.4
Qu     176168 E=     -398.2584674850 steps=  631 RMS= 0.74522E-03 Markov E=    -412.1684554     t=   708666.5
Qu     176169 E=     -403.7810759477 steps= 1083 RMS= 0.65979E-03 Markov E=    -412.1684554     t=   708670.4
Qu     176170 E=     -398.7140170901 steps= 1350 RMS= 0.83966E-03 Markov E=    -412.1684554     t=   708675.3
Qu     176171 E=     -403.7859540861 steps=  755 RMS= 0.94875E-03 Markov E=    -412.1684554     t=   708678.0
WARNING - Quench  176172  did not converge
Qu     176172 E=   912836.1112245127 steps=10000 RMS=  1.1629     Markov E=    -412.1684554     t=   708721.9
Qu     176173 E=     -401.9914034092 steps=  815 RMS= 0.54286E-03 Markov E=    -412.1684554     t=   708724.7
Qu     176174 E=     -412.1943381422 steps=  290 RMS= 0.87620E-03 Markov E=    -412.1684554     t=   708725.4
Qu     176175 E=     -412.1943287669 steps=  430 RMS= 0.99864E-03 Markov E=    -412.1943381     t=   708726.6
Qu     176176 E=     -411.7133554991 steps=  507 RMS= 0.80816E-03 Markov E=    -412.1943288     t=   708728.2
Qu     176177 E=     -411.7133455727 steps=  324 RMS= 0.86419E-03 Markov E=    -411.7133555     t=   708729.0
Qu     176178 E=     -403.8505686250 steps=  733 RMS= 0.96904E-03 Markov E=    -411.7133456     t=   708731.5
Qu     176179 E=     2096.8260765326 steps=  627 RMS= 0.78598E-03 Markov E=    -411.7133456     t=   708733.6
Qu     176180 E=     -401.1359521891 steps=  358 RMS= 0.81920E-03 Markov E=    -411.7133456     t=   708734.6
Qu     176181 E=     -411.7133526774 steps=  337 RMS= 0.92966E-03 Markov E=    -411.7133456     t=   708735.4
Qu     176182 E=     -411.7133438716 steps=  564 RMS= 0.99163E-03 Markov E=    -411.7133527     t=   708737.3
Qu     176183 E=     -403.0912604926 steps=  852 RMS= 0.88752E-03 Markov E=    -411.7133439     t=   708740.4
Qu     176184 E=     -395.3228125497 steps=  737 RMS= 0.92975E-03 Markov E=    -411.7133439     t=   708742.9
Qu     176185 E=     -403.7711856042 steps=  723 RMS= 0.97334E-03 Markov E=    -411.7133439     t=   708745.3
Qu     176186 E=     -396.3102336652 steps=  599 RMS= 0.83658E-03 Markov E=    -411.7133439     t=   708747.2
Qu     176187 E=     -403.7810842818 steps=  736 RMS= 0.74532E-03 Markov E=    -411.7133439     t=   708749.8
Qu     176188 E=     -411.7133524507 steps=  654 RMS= 0.78665E-03 Markov E=    -411.7133439     t=   708752.0
Qu     176189 E=     -405.1439922813 steps=  467 RMS= 0.64569E-03 Markov E=    -411.7133525     t=   708753.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176190  did not converge
Qu     176190 E=   147510.0557235602 steps= 4102 RMS= 0.14328E-02 Markov E=    -411.7133525     t=   708772.0
Qu     176191 E=     -408.1813330255 steps=  485 RMS= 0.83030E-03 Markov E=    -411.7133525     t=   708773.5
WARNING - Quench  176192  did not converge
Qu     176192 E=  1011034.5038246850 steps=10000 RMS=  5.4263     Markov E=    -411.7133525     t=   708819.3
Qu     176193 E=     -403.7810541338 steps=  460 RMS= 0.96872E-03 Markov E=    -411.7133525     t=   708820.7
Qu     176194 E=     -411.7133581163 steps= 1018 RMS= 0.86585E-03 Markov E=    -411.7133525     t=   708824.5
Qu     176195 E=     -397.1792572523 steps=  578 RMS= 0.90584E-03 Markov E=    -411.7133581     t=   708826.4
WARNING - Quench  176196  did not converge
Qu     176196 E=  1011011.9286019620 steps=10000 RMS= 0.69003E-01 Markov E=    -411.7133581     t=   708871.6
Qu     176197 E=     -398.0011706997 steps=  682 RMS= 0.70953E-03 Markov E=    -411.7133581     t=   708874.0
Qu     176198 E=     -405.3363157895 steps=  446 RMS= 0.96555E-03 Markov E=    -411.7133581     t=   708875.3
Qu     176199 E=     -403.8157459101 steps=  700 RMS= 0.59438E-03 Markov E=    -411.7133581     t=   708877.6
Qu     176200 E=     -390.6519129441 steps=  711 RMS= 0.95402E-03 Markov E=    -411.7133581     t=   708880.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     176201 E=     3266.9636665461 steps=  564 RMS= 0.96826E-03 Markov E=    -411.7133581     t=   708882.0
Qu     176202 E=     -411.7133558305 steps=  476 RMS= 0.92885E-03 Markov E=    -411.7133581     t=   708883.5
Qu     176203 E=     -405.5062951647 steps=  768 RMS= 0.90133E-03 Markov E=    -411.7133558     t=   708886.3
Qu     176204 E=     2934.0543672283 steps=  772 RMS= 0.89406E-03 Markov E=    -411.7133558     t=   708889.0
Qu     176205 E=     -403.9827451598 steps=  666 RMS= 0.81144E-03 Markov E=    -411.7133558     t=   708891.3
Qu     176206 E=     -399.6547112521 steps=  971 RMS= 0.93946E-03 Markov E=    -411.7133558     t=   708895.0
Qu     176207 E=     -411.7133557244 steps=  425 RMS= 0.96412E-03 Markov E=    -411.7133558     t=   708896.2
Qu     176208 E=     -403.7710559269 steps=  718 RMS= 0.61799E-03 Markov E=    -411.7133557     t=   708898.7
Qu     176209 E=     -399.6546893304 steps=  450 RMS= 0.81677E-03 Markov E=    -411.7133557     t=   708900.0
Qu     176210 E=     -409.4252384692 steps=  611 RMS= 0.85709E-03 Markov E=    -411.7133557     t=   708902.0
Qu     176211 E=     -411.7133606494 steps=  442 RMS= 0.79716E-03 Markov E=    -411.7133557     t=   708903.3
Qu     176212 E=     3343.5125939103 steps= 1236 RMS= 0.74025E-03 Markov E=    -411.7133606     t=   708908.2
Qu     176213 E=     -412.1943429781 steps=  637 RMS= 0.79986E-03 Markov E=    -411.7133606     t=   708910.3
Qu     176214 E=     -412.1943324019 steps=  397 RMS= 0.84097E-03 Markov E=    -412.1943430     t=   708911.4
Qu     176215 E=     -405.6871435290 steps=  417 RMS= 0.88832E-03 Markov E=    -412.1943324     t=   708912.6
Qu     176216 E=     -395.0408314121 steps=  670 RMS= 0.95986E-03 Markov E=    -412.1943324     t=   708914.7
Qu     176217 E=     -389.2888137048 steps=  787 RMS= 0.91533E-03 Markov E=    -412.1943324     t=   708917.6
Qu     176218 E=     3267.1430323483 steps=  602 RMS= 0.98603E-03 Markov E=    -412.1943324     t=   708919.5
Qu     176219 E=     -399.6546860171 steps=  976 RMS= 0.95103E-03 Markov E=    -412.1943324     t=   708923.2
Qu     176220 E=     -404.4806092821 steps=  724 RMS= 0.91365E-03 Markov E=    -412.1943324     t=   708925.7
Qu     176221 E=     -412.1943495387 steps=  550 RMS= 0.98054E-03 Markov E=    -412.1943324     t=   708927.4
Qu     176222 E=     -412.1943307854 steps=  731 RMS= 0.85712E-03 Markov E=    -412.1943495     t=   708930.0
Qu     176223 E=     -412.1943328051 steps=  353 RMS= 0.82840E-03 Markov E=    -412.1943308     t=   708930.9
Qu     176224 E=     -412.1943401540 steps=  381 RMS= 0.99332E-03 Markov E=    -412.1943328     t=   708932.0
Qu     176225 E=     -412.1943416113 steps=  309 RMS= 0.94216E-03 Markov E=    -412.1943402     t=   708932.7
Qu     176226 E=     -412.1943040984 steps=  299 RMS= 0.93715E-03 Markov E=    -412.1943416     t=   708933.5
Qu     176227 E=     -403.9824675874 steps=  841 RMS= 0.86031E-03 Markov E=    -412.1943041     t=   708936.5
Qu     176228 E=     -412.1943417810 steps=  335 RMS= 0.83012E-03 Markov E=    -412.1943041     t=   708937.4
Qu     176229 E=     -389.4367559380 steps=  617 RMS= 0.97933E-03 Markov E=    -412.1943418     t=   708939.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176230  did not converge
Qu     176230 E=  1063705.6642475570 steps= 4533 RMS= 0.30281E-01 Markov E=    -412.1943418     t=   708960.0
Qu     176231 E=     -412.1943232479 steps=  257 RMS= 0.99471E-03 Markov E=    -412.1943418     t=   708960.7
Qu     176232 E=     -412.1943409755 steps=  679 RMS= 0.99286E-03 Markov E=    -412.1943232     t=   708963.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176233  did not converge
Qu     176233 E=   606379.5495991493 steps= 7325 RMS= 0.22575E-01 Markov E=    -412.1943410     t=   708997.1
Qu     176234 E=     -412.1943389590 steps=  373 RMS= 0.99201E-03 Markov E=    -412.1943410     t=   708998.1
Qu     176235 E=     -412.1943375520 steps=  561 RMS= 0.92949E-03 Markov E=    -412.1943390     t=   708999.9
Qu     176236 E=     -412.1943447516 steps=  669 RMS= 0.88442E-03 Markov E=    -412.1943376     t=   709002.2
Qu     176237 E=     -412.1943419180 steps=  595 RMS= 0.98723E-03 Markov E=    -412.1943448     t=   709004.2
Qu     176238 E=     -405.6864411267 steps=  303 RMS= 0.93581E-03 Markov E=    -412.1943419     t=   709004.9
Qu     176239 E=     -412.1943461905 steps=  458 RMS= 0.93956E-03 Markov E=    -412.1943419     t=   709006.3
Qu     176240 E=     -412.1943485968 steps=  572 RMS= 0.93862E-03 Markov E=    -412.1943462     t=   709008.1
Qu     176241 E=     -411.7219669835 steps=  663 RMS= 0.96637E-03 Markov E=    -412.1943486     t=   709010.4
Qu     176242 E=     -404.2568574667 steps=  616 RMS= 0.98910E-03 Markov E=    -412.1943486     t=   709012.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176243  did not converge
Qu     176243 E=     -405.6924855643 steps=  986 RMS= 0.25057E-01 Markov E=    -412.1943486     t=   709016.2
Qu     176244 E=     -412.1943411312 steps=  661 RMS= 0.94385E-03 Markov E=    -412.1943486     t=   709018.4
Qu     176245 E=     -393.7304605000 steps=  765 RMS= 0.88403E-03 Markov E=    -412.1943411     t=   709021.0
Qu     176246 E=     -410.7781919556 steps=  442 RMS= 0.89098E-03 Markov E=    -412.1943411     t=   709022.3
Qu     176247 E=     -403.7887462177 steps=  665 RMS= 0.83835E-03 Markov E=    -412.1943411     t=   709024.6
Qu     176248 E=     -405.8531818008 steps=  672 RMS= 0.99962E-03 Markov E=    -412.1943411     t=   709026.8
Qu     176249 E=     -404.6680937117 steps=  754 RMS= 0.74046E-03 Markov E=    -412.1943411     t=   709029.5
Qu     176250 E=     -403.6214098766 steps=  413 RMS= 0.88749E-03 Markov E=    -412.1943411     t=   709030.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     176251 E=     -412.1943382694 steps=  659 RMS= 0.95736E-03 Markov E=    -412.1943411     t=   709032.9
Qu     176252 E=     -404.1271682943 steps=  468 RMS= 0.97497E-03 Markov E=    -412.1943383     t=   709034.2
Qu     176253 E=     -399.4665270641 steps=  347 RMS= 0.90057E-03 Markov E=    -412.1943383     t=   709035.1
Qu     176254 E=     -393.5235383775 steps=  624 RMS= 0.91771E-03 Markov E=    -412.1943383     t=   709037.1
Qu     176255 E=     -399.9764939767 steps=  585 RMS= 0.90410E-03 Markov E=    -412.1943383     t=   709039.1
Qu     176256 E=     -412.1943340972 steps=  274 RMS= 0.80565E-03 Markov E=    -412.1943383     t=   709039.8
Qu     176257 E=     -405.1445840433 steps=  433 RMS= 0.81500E-03 Markov E=    -412.1943341     t=   709041.0
Qu     176258 E=     -411.7133563488 steps=  447 RMS= 0.95596E-03 Markov E=    -412.1943341     t=   709042.3
Qu     176259 E=     -412.1943325044 steps=  375 RMS= 0.99960E-03 Markov E=    -412.1943341     t=   709043.3
Qu     176260 E=     -412.1943332099 steps=  328 RMS= 0.94708E-03 Markov E=    -412.1943325     t=   709044.2
Qu     176261 E=     -406.1409362210 steps=  672 RMS= 0.70217E-03 Markov E=    -412.1943332     t=   709046.5
Qu     176262 E=     -392.7400548339 steps=  850 RMS= 0.85227E-03 Markov E=    -412.1943332     t=   709049.5
Qu     176263 E=     -408.1813223498 steps=  365 RMS= 0.98394E-03 Markov E=    -412.1943332     t=   709050.5
Qu     176264 E=     -412.1947826540 steps=  349 RMS= 0.99973E-03 Markov E=    -412.1943332     t=   709051.4
Qu     176265 E=     -399.5336366316 steps=  443 RMS= 0.95127E-03 Markov E=    -412.1947827     t=   709052.6
Qu     176266 E=     -401.6965060182 steps=  387 RMS= 0.96923E-03 Markov E=    -412.1947827     t=   709053.7
Qu     176267 E=     -400.3607468189 steps=  460 RMS= 0.92626E-03 Markov E=    -412.1947827     t=   709055.1
Qu     176268 E=     -405.1439883606 steps=  589 RMS= 0.96160E-03 Markov E=    -412.1947827     t=   709056.9
Qu     176269 E=     -402.3890186396 steps= 1085 RMS= 0.96092E-03 Markov E=    -412.1947827     t=   709061.0
Qu     176270 E=     -404.2568674099 steps=  604 RMS= 0.99839E-03 Markov E=    -412.1947827     t=   709062.9
Qu     176271 E=     -409.7355892988 steps=  618 RMS= 0.93246E-03 Markov E=    -412.1947827     t=   709065.0
Qu     176272 E=     -412.1681716916 steps=  737 RMS= 0.80908E-03 Markov E=    -412.1947827     t=   709067.6
Qu     176273 E=     -404.2568764564 steps=  576 RMS= 0.91068E-03 Markov E=    -412.1681717     t=   709069.4
Qu     176274 E=     -412.1943505533 steps=  694 RMS= 0.84550E-03 Markov E=    -412.1681717     t=   709071.8
Qu     176275 E=     -412.1944579973 steps=  487 RMS= 0.89619E-03 Markov E=    -412.1943506     t=   709073.3
Qu     176276 E=     -412.1943214842 steps=  486 RMS= 0.94218E-03 Markov E=    -412.1944580     t=   709074.7
Qu     176277 E=     -412.1943291294 steps=  529 RMS= 0.93884E-03 Markov E=    -412.1943215     t=   709076.4
Qu     176278 E=     -397.8164630429 steps=  463 RMS= 0.73221E-03 Markov E=    -412.1943291     t=   709077.7
Qu     176279 E=     -405.4808383862 steps=  390 RMS= 0.95586E-03 Markov E=    -412.1943291     t=   709078.8
Qu     176280 E=     -404.2568313994 steps=  466 RMS= 0.99668E-03 Markov E=    -412.1943291     t=   709080.1
Qu     176281 E=     -399.4948855367 steps=  621 RMS= 0.87068E-03 Markov E=    -412.1943291     t=   709082.2
Qu     176282 E=     -404.2568158940 steps=  452 RMS= 0.94337E-03 Markov E=    -412.1943291     t=   709083.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176283  did not converge
Qu     176283 E=     -402.8777281927 steps=  995 RMS= 0.14398     Markov E=    -412.1943291     t=   709087.0
Qu     176284 E=     -382.2424438604 steps=  769 RMS= 0.85532E-03 Markov E=    -412.1943291     t=   709089.6
Qu     176285 E=     -405.1439914865 steps=  569 RMS= 0.96724E-03 Markov E=    -412.1943291     t=   709091.4
Qu     176286 E=     -401.7371806774 steps=  367 RMS= 0.94796E-03 Markov E=    -412.1943291     t=   709092.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176287  did not converge
Qu     176287 E=     -403.7627210224 steps=  992 RMS= 0.62156E-01 Markov E=    -412.1943291     t=   709096.1
Qu     176288 E=     -393.0256120731 steps=  619 RMS= 0.80956E-03 Markov E=    -412.1943291     t=   709098.1
Qu     176289 E=     -402.6358635921 steps=  651 RMS= 0.97094E-03 Markov E=    -412.1943291     t=   709100.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176290  did not converge
Qu     176290 E=     -395.2852872317 steps=  992 RMS= 0.13560E-01 Markov E=    -412.1943291     t=   709104.0
Qu     176291 E=     -398.0081793877 steps=  794 RMS= 0.45350E-03 Markov E=    -412.1943291     t=   709106.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176292  did not converge
Qu     176292 E=   971335.7133289020 steps= 5652 RMS= 0.36312E-01 Markov E=    -412.1943291     t=   709132.7
Qu     176293 E=     -411.7133580606 steps=  563 RMS= 0.95501E-03 Markov E=    -412.1943291     t=   709134.5
Qu     176294 E=     -384.2696266816 steps=  834 RMS= 0.49173E-03 Markov E=    -411.7133581     t=   709137.6
Qu     176295 E=     -403.7821719342 steps=  632 RMS= 0.89098E-03 Markov E=    -411.7133581     t=   709139.7
Qu     176296 E=     -403.7810204941 steps=  617 RMS= 0.99093E-03 Markov E=    -411.7133581     t=   709141.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176297  did not converge
Qu     176297 E=   971341.3037638447 steps= 6521 RMS= 0.53289E-01 Markov E=    -411.7133581     t=   709171.8
Qu     176298 E=     -411.7159842785 steps=  839 RMS= 0.98797E-03 Markov E=    -411.7133581     t=   709174.7
Qu     176299 E=     -411.7825273669 steps=  868 RMS= 0.80597E-03 Markov E=    -411.7159843     t=   709177.8
Qu     176300 E=     -391.8367961218 steps=  957 RMS= 0.89352E-03 Markov E=    -411.7825274     t=   709181.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     176301 E=     -411.7133601361 steps=  528 RMS= 0.76562E-03 Markov E=    -411.7825274     t=   709183.0
Qu     176302 E=     -400.6841062140 steps=  787 RMS= 0.98648E-03 Markov E=    -411.7133601     t=   709185.7
Qu     176303 E=     -392.6126564110 steps=  851 RMS= 0.98299E-03 Markov E=    -411.7133601     t=   709188.8
Qu     176304 E=     -397.1792512885 steps=  581 RMS= 0.97686E-03 Markov E=    -411.7133601     t=   709190.6
Qu     176305 E=     -403.0181537353 steps=  720 RMS= 0.88671E-03 Markov E=    -411.7133601     t=   709193.1
Qu     176306 E=     -409.4296831550 steps=  400 RMS= 0.97651E-03 Markov E=    -411.7133601     t=   709194.2
Qu     176307 E=     -411.7133389450 steps=  259 RMS= 0.99762E-03 Markov E=    -411.7133601     t=   709194.9
Qu     176308 E=     -398.1066987900 steps=  500 RMS= 0.91119E-03 Markov E=    -411.7133389     t=   709196.4
Qu     176309 E=     -403.9827049844 steps=  503 RMS= 0.93130E-03 Markov E=    -411.7133389     t=   709197.9
Qu     176310 E=     -412.1943413248 steps=  415 RMS= 0.91664E-03 Markov E=    -411.7133389     t=   709199.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176311  did not converge
Qu     176311 E=   418575.3093972717 steps= 3938 RMS= 0.13278E-01 Markov E=    -412.1943413     t=   709217.0
Qu     176312 E=     -405.5817280559 steps=  543 RMS= 0.98592E-03 Markov E=    -412.1943413     t=   709218.8
Qu     176313 E=     -405.8532204519 steps=  744 RMS= 0.92430E-03 Markov E=    -412.1943413     t=   709221.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176314  did not converge
Qu     176314 E=   407358.4654908564 steps= 5353 RMS= 0.96699E-02 Markov E=    -412.1943413     t=   709246.0
Qu     176315 E=     -401.6965010030 steps=  426 RMS= 0.87640E-03 Markov E=    -412.1943413     t=   709247.2
Qu     176316 E=     -409.9053619075 steps=  338 RMS= 0.78748E-03 Markov E=    -412.1943413     t=   709248.1
Qu     176317 E=     -412.1943518152 steps=  828 RMS= 0.59036E-03 Markov E=    -412.1943413     t=   709251.1
Qu     176318 E=     -401.6965095254 steps=  700 RMS= 0.83825E-03 Markov E=    -412.1943518     t=   709253.6
Qu     176319 E=     -412.1943474269 steps=  487 RMS= 0.88143E-03 Markov E=    -412.1943518     t=   709255.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176320  did not converge
Qu     176320 E=   426669.0417479595 steps= 4625 RMS= 0.34852E-02 Markov E=    -412.1943474     t=   709275.8
Qu     176321 E=     -392.4152128294 steps=  624 RMS= 0.90985E-03 Markov E=    -412.1943474     t=   709277.8
Qu     176322 E=     -392.5576636172 steps=  682 RMS= 0.72994E-03 Markov E=    -412.1943474     t=   709280.1
Qu     176323 E=     -399.6546738102 steps=  646 RMS= 0.99676E-03 Markov E=    -412.1943474     t=   709282.3
Qu     176324 E=     -412.1943426875 steps=  395 RMS= 0.71778E-03 Markov E=    -412.1943474     t=   709283.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176325  did not converge
Qu     176325 E=   969198.3763854763 steps= 6831 RMS= 0.50758E-01 Markov E=    -412.1943427     t=   709314.1
Qu     176326 E=     -411.7133554565 steps=  580 RMS= 0.98283E-03 Markov E=    -412.1943427     t=   709316.0
Qu     176327 E=     6636.6292935286 steps=  904 RMS= 0.97517E-03 Markov E=    -412.1943427     t=   709319.3
Qu     176328 E=     -390.3932628753 steps=  844 RMS= 0.73311E-03 Markov E=    -412.1943427     t=   709322.3
Qu     176329 E=     -404.2438464759 steps=  799 RMS= 0.84938E-03 Markov E=    -412.1943427     t=   709325.1
Qu     176330 E=     -411.9998167365 steps=  647 RMS= 0.99017E-03 Markov E=    -412.1943427     t=   709327.3
Qu     176331 E=     -403.7810465115 steps=  669 RMS= 0.96474E-03 Markov E=    -411.9998167     t=   709329.5
Qu     176332 E=     -395.7900775197 steps=  699 RMS= 0.74966E-03 Markov E=    -411.9998167     t=   709332.0
Qu     176333 E=     -398.4326519167 steps=  543 RMS= 0.99789E-03 Markov E=    -411.9998167     t=   709333.7
Qu     176334 E=     -388.7182559667 steps=  480 RMS= 0.92733E-03 Markov E=    -411.9998167     t=   709335.1
Qu     176335 E=     -403.9841921659 steps=  591 RMS= 0.76376E-03 Markov E=    -411.9998167     t=   709337.1
Qu     176336 E=     -372.8246043809 steps=  749 RMS= 0.69733E-03 Markov E=    -411.9998167     t=   709339.7
Qu     176337 E=     -412.1943468761 steps=  596 RMS= 0.88650E-03 Markov E=    -411.9998167     t=   709341.6
Qu     176338 E=     3318.1731686016 steps=  602 RMS= 0.82249E-03 Markov E=    -412.1943469     t=   709343.6
Qu     176339 E=     -385.8590040039 steps= 1041 RMS= 0.66622E-03 Markov E=    -412.1943469     t=   709347.3
Qu     176340 E=     -403.8632850418 steps=  692 RMS= 0.97979E-03 Markov E=    -412.1943469     t=   709349.6
Qu     176341 E=     -403.7810591469 steps=  656 RMS= 0.88437E-03 Markov E=    -412.1943469     t=   709351.7
Qu     176342 E=     -412.1943239127 steps=  336 RMS= 0.88367E-03 Markov E=    -412.1943469     t=   709352.6
Qu     176343 E=     -411.7133318644 steps=  286 RMS= 0.95849E-03 Markov E=    -412.1943239     t=   709353.3
Qu     176344 E=     -403.7884967750 steps=  633 RMS= 0.90158E-03 Markov E=    -411.7133319     t=   709355.4
Qu     176345 E=     -394.8485995184 steps=  611 RMS= 0.91116E-03 Markov E=    -411.7133319     t=   709357.4
Qu     176346 E=     -409.4296857155 steps=  359 RMS= 0.84327E-03 Markov E=    -411.7133319     t=   709358.3
Qu     176347 E=     -403.7810612881 steps=  557 RMS= 0.75939E-03 Markov E=    -411.7133319     t=   709360.1
Qu     176348 E=     -403.9826648674 steps=  668 RMS= 0.90756E-03 Markov E=    -411.7133319     t=   709362.7
Qu     176349 E=     -411.7133562364 steps=  591 RMS= 0.99346E-03 Markov E=    -411.7133319     t=   709364.9
Qu     176350 E=     -411.7133637572 steps=  522 RMS= 0.89168E-03 Markov E=    -411.7133562     t=   709366.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     176351 E=     -403.4036595060 steps=  464 RMS= 0.84636E-03 Markov E=    -411.7133638     t=   709368.3
Qu     176352 E=     -403.9827488375 steps=  554 RMS= 0.94004E-03 Markov E=    -411.7133638     t=   709370.3
Qu     176353 E=     -404.7991664279 steps=  361 RMS= 0.97483E-03 Markov E=    -411.7133638     t=   709371.3
Qu     176354 E=     -403.7809984464 steps=  398 RMS= 0.94929E-03 Markov E=    -411.7133638     t=   709372.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176355  did not converge
Qu     176355 E=   432057.9618377367 steps= 4731 RMS= 0.11890E-01 Markov E=    -411.7133638     t=   709398.1
Qu     176356 E=     -407.2438595914 steps=  434 RMS= 0.89401E-03 Markov E=    -411.7133638     t=   709399.5
Qu     176357 E=     -411.7133598832 steps=  516 RMS= 0.96048E-03 Markov E=    -411.7133638     t=   709401.3
Qu     176358 E=     -411.7133582742 steps=  736 RMS= 0.93460E-03 Markov E=    -411.7133599     t=   709404.3
Qu     176359 E=     -405.3897040206 steps=  677 RMS= 0.71778E-03 Markov E=    -411.7133583     t=   709407.0
Qu     176360 E=     -411.7133572505 steps=  395 RMS= 0.96933E-03 Markov E=    -411.7133583     t=   709408.2
Qu     176361 E=     -404.2567762906 steps=  489 RMS= 0.84438E-03 Markov E=    -411.7133573     t=   709409.9
Qu     176362 E=     -399.6546994640 steps=  548 RMS= 0.99927E-03 Markov E=    -411.7133573     t=   709411.9
Qu     176363 E=     -403.7810943562 steps=  732 RMS= 0.73144E-03 Markov E=    -411.7133573     t=   709414.9
Qu     176364 E=     -411.7133429646 steps=  498 RMS= 0.91130E-03 Markov E=    -411.7133573     t=   709416.6
Qu     176365 E=     -403.7810621989 steps=  482 RMS= 0.98990E-03 Markov E=    -411.7133430     t=   709418.2
Qu     176366 E=     -411.7133600587 steps=  635 RMS= 0.55208E-03 Markov E=    -411.7133430     t=   709420.6
Qu     176367 E=     -397.6102567147 steps= 1200 RMS= 0.72687E-03 Markov E=    -411.7133601     t=   709425.7
Qu     176368 E=     -411.7133607027 steps=  506 RMS= 0.89197E-03 Markov E=    -411.7133601     t=   709427.5
Qu     176369 E=     -404.0561208903 steps=  638 RMS= 0.76723E-03 Markov E=    -411.7133607     t=   709430.0
Qu     176370 E=     -411.7133580648 steps=  439 RMS= 0.93515E-03 Markov E=    -411.7133607     t=   709431.5
WARNING - Quench  176371  did not converge
Qu     176371 E=   912845.9720479756 steps=10000 RMS= 0.17974     Markov E=    -411.7133581     t=   709485.9
Qu     176372 E=     -407.4287887925 steps=  379 RMS= 0.95895E-03 Markov E=    -411.7133581     t=   709487.1
Qu     176373 E=     -408.6352761593 steps=  507 RMS= 0.85091E-03 Markov E=    -407.4287888     t=   709488.8
Qu     176374 E=     -396.2793765935 steps=  737 RMS= 0.79519E-03 Markov E=    -408.6352762     t=   709491.8
Qu     176375 E=     -393.2532966374 steps=  629 RMS= 0.82805E-03 Markov E=    -408.6352762     t=   709494.3
Qu     176376 E=     -404.9171359614 steps=  476 RMS= 0.73183E-03 Markov E=    -408.6352762     t=   709495.9
Qu     176377 E=     -399.9033919197 steps=  814 RMS= 0.90832E-03 Markov E=    -404.9171360     t=   709499.4
Qu     176378 E=     -407.4288011696 steps=  448 RMS= 0.89040E-03 Markov E=    -404.9171360     t=   709500.9
Qu     176379 E=     -404.9171116180 steps=  393 RMS= 0.90380E-03 Markov E=    -407.4288012     t=   709502.0
Qu     176380 E=     -373.3846423889 steps=  792 RMS= 0.59397E-03 Markov E=    -404.9171116     t=   709505.1
Qu     176381 E=     -407.4521160407 steps=  830 RMS= 0.90154E-03 Markov E=    -404.9171116     t=   709508.7
Qu     176382 E=     -404.6239998711 steps=  376 RMS= 0.97472E-03 Markov E=    -407.4521160     t=   709509.8
Qu     176383 E=     -400.1776952003 steps=  604 RMS= 0.93738E-03 Markov E=    -407.4521160     t=   709512.1
Qu     176384 E=     -401.6746117823 steps=  431 RMS= 0.87985E-03 Markov E=    -407.4521160     t=   709513.4
Qu     176385 E=     -397.6780424094 steps=  673 RMS= 0.57970E-03 Markov E=    -407.4521160     t=   709516.0
Qu     176386 E=     -410.1614723648 steps=  491 RMS= 0.88299E-03 Markov E=    -407.4521160     t=   709517.8
Qu     176387 E=     -403.4938007619 steps=  385 RMS= 0.90916E-03 Markov E=    -410.1614724     t=   709518.9
Qu     176388 E=     -403.9396046031 steps=  682 RMS= 0.96500E-03 Markov E=    -410.1614724     t=   709521.6
Qu     176389 E=     -401.1379792785 steps=  409 RMS= 0.68520E-03 Markov E=    -410.1614724     t=   709522.8
Qu     176390 E=     -400.7213932464 steps=  568 RMS= 0.89284E-03 Markov E=    -410.1614724     t=   709524.9
Qu     176391 E=     -393.3721285446 steps=  587 RMS= 0.85915E-03 Markov E=    -410.1614724     t=   709527.1
Qu     176392 E=     -401.1380045971 steps=  523 RMS= 0.98950E-03 Markov E=    -410.1614724     t=   709528.9
Qu     176393 E=     -401.1756204208 steps=  396 RMS= 0.76014E-03 Markov E=    -410.1614724     t=   709530.1
Qu     176394 E=     -404.6001692672 steps=  726 RMS= 0.93558E-03 Markov E=    -410.1614724     t=   709532.9
Qu     176395 E=     -402.6201798671 steps=  363 RMS= 0.83918E-03 Markov E=    -410.1614724     t=   709534.0
Qu     176396 E=     -404.5446706455 steps=  597 RMS= 0.91250E-03 Markov E=    -410.1614724     t=   709536.2
Qu     176397 E=     -401.1380099257 steps=  681 RMS= 0.96240E-03 Markov E=    -410.1614724     t=   709538.9
Qu     176398 E=     -410.1593622029 steps=  325 RMS= 0.95206E-03 Markov E=    -410.1614724     t=   709539.8
Qu     176399 E=     -394.5484173809 steps=  701 RMS= 0.87913E-03 Markov E=    -410.1593622     t=   709542.6
Qu     176400 E=     -403.4937890426 steps=  363 RMS= 0.99380E-03 Markov E=    -410.1593622     t=   709543.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     176401 E=     -390.6586815623 steps=  715 RMS= 0.72079E-03 Markov E=    -410.1593622     t=   709546.6
Qu     176402 E=     -401.1380031790 steps=  498 RMS= 0.86835E-03 Markov E=    -410.1593622     t=   709548.2
Qu     176403 E=     -399.5550665687 steps=  614 RMS= 0.76658E-03 Markov E=    -410.1593622     t=   709550.5
Qu     176404 E=     -399.5550901012 steps=  512 RMS= 0.98569E-03 Markov E=    -410.1593622     t=   709552.3
Qu     176405 E=     -410.1593770015 steps=  316 RMS= 0.93448E-03 Markov E=    -410.1593622     t=   709553.2
Qu     176406 E=     -390.7994429674 steps=  974 RMS= 0.91432E-03 Markov E=    -410.1593770     t=   709557.5
Qu     176407 E=     -400.7075172220 steps=  550 RMS= 0.94741E-03 Markov E=    -410.1593770     t=   709559.5
Qu     176408 E=     -399.5425471773 steps=  777 RMS= 0.94501E-03 Markov E=    -410.1593770     t=   709562.7
Qu     176409 E=     -410.1593434297 steps=  379 RMS= 0.99741E-03 Markov E=    -410.1593770     t=   709563.8
Qu     176410 E=     2071.3743111984 steps=  804 RMS= 0.97597E-03 Markov E=    -410.1593434     t=   709567.3
Qu     176411 E=     -410.1593821435 steps=  371 RMS= 0.95854E-03 Markov E=    -410.1593434     t=   709568.4
Qu     176412 E=     -410.1593369106 steps=  304 RMS= 0.96090E-03 Markov E=    -410.1593821     t=   709569.2
Qu     176413 E=     -410.1593661533 steps=  381 RMS= 0.81874E-03 Markov E=    -410.1593369     t=   709570.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176414  did not converge
Qu     176414 E=   418579.9629054824 steps= 7475 RMS= 0.61918E-02 Markov E=    -410.1593662     t=   709611.8
Qu     176415 E=     -400.7075225161 steps=  464 RMS= 0.82949E-03 Markov E=    -410.1593662     t=   709613.4
Qu     176416 E=     -410.1593457660 steps=  266 RMS= 0.99642E-03 Markov E=    -410.1593662     t=   709614.0
WARNING - Quench  176417  did not converge
Qu     176417 E=   996057.3784105745 steps=10000 RMS=  1.1582     Markov E=    -410.1593458     t=   709668.9
Qu     176418 E=     -410.1593595475 steps=  345 RMS= 0.98635E-03 Markov E=    -410.1593458     t=   709669.9
Qu     176419 E=     -399.2094759274 steps=  434 RMS= 0.93139E-03 Markov E=    -410.1593595     t=   709671.2
Qu     176420 E=     -399.5550920464 steps=  584 RMS= 0.97271E-03 Markov E=    -410.1593595     t=   709673.4
Qu     176421 E=     -400.7075133571 steps=  472 RMS= 0.93297E-03 Markov E=    -410.1593595     t=   709675.0
Qu     176422 E=     -409.4169111212 steps=  498 RMS= 0.97266E-03 Markov E=    -410.1593595     t=   709676.7
Qu     176423 E=     -384.5995107796 steps=  684 RMS= 0.59178E-03 Markov E=    -409.4169111     t=   709679.3
Qu     176424 E=     -409.4169115085 steps=  357 RMS= 0.93801E-03 Markov E=    -409.4169111     t=   709680.3
Qu     176425 E=     -409.4168991464 steps=  303 RMS= 0.84904E-03 Markov E=    -409.4169115     t=   709681.2
Qu     176426 E=     -404.5344454390 steps=  322 RMS= 0.81067E-03 Markov E=    -409.4168991     t=   709682.0
Qu     176427 E=     -412.4767212727 steps=  425 RMS= 0.97841E-03 Markov E=    -409.4168991     t=   709683.4
Qu     176428 E=     -404.5983130116 steps=  581 RMS= 0.96899E-03 Markov E=    -412.4767213     t=   709685.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176429  did not converge
Qu     176429 E=   418576.2281572967 steps= 7428 RMS= 0.26731E-02 Markov E=    -412.4767213     t=   709726.4
Qu     176430 E=     -403.4245023727 steps=  604 RMS= 0.97951E-03 Markov E=    -412.4767213     t=   709728.7
Qu     176431 E=     -412.4766943036 steps=  503 RMS= 0.88458E-03 Markov E=    -412.4767213     t=   709730.5
Qu     176432 E=     -405.1859895710 steps=  659 RMS= 0.72962E-03 Markov E=    -412.4766943     t=   709733.0
Qu     176433 E=     -383.5018168242 steps=  771 RMS= 0.99199E-03 Markov E=    -412.4766943     t=   709736.1
Qu     176434 E=     -408.4221945164 steps=  288 RMS= 0.97810E-03 Markov E=    -412.4766943     t=   709736.9
Qu     176435 E=     -412.4767227759 steps=  622 RMS= 0.89009E-03 Markov E=    -412.4766943     t=   709739.3
Qu     176436 E=     -412.4909193445 steps=  941 RMS= 0.97974E-03 Markov E=    -412.4767228     t=   709743.4
Qu     176437 E=     -412.4786512726 steps=  751 RMS= 0.99701E-03 Markov E=    -412.4909193     t=   709746.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176438  did not converge
Qu     176438 E=   407366.9524635352 steps= 5570 RMS= 0.81302E-02 Markov E=    -412.4786513     t=   709777.3
Qu     176439 E=     -400.1784539592 steps=  504 RMS= 0.98103E-03 Markov E=    -412.4786513     t=   709779.0
Qu     176440 E=     -401.5368578782 steps=  634 RMS= 0.82895E-03 Markov E=    -412.4786513     t=   709781.5
Qu     176441 E=     -403.6911878164 steps=  591 RMS= 0.95810E-03 Markov E=    -412.4786513     t=   709783.6
Qu     176442 E=     -406.4907724155 steps=  649 RMS= 0.82783E-03 Markov E=    -412.4786513     t=   709786.1
Qu     176443 E=     -398.1873307661 steps=  435 RMS= 0.91974E-03 Markov E=    -412.4786513     t=   709787.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176444  did not converge
Qu     176444 E=   405168.3596044251 steps= 8945 RMS= 0.58540E-02 Markov E=    -412.4786513     t=   709836.2
Qu     176445 E=     -405.0551748925 steps=  505 RMS= 0.97831E-03 Markov E=    -412.4786513     t=   709837.9
Qu     176446 E=     -412.4767019235 steps=  374 RMS= 0.88863E-03 Markov E=    -412.4786513     t=   709839.0
Qu     176447 E=     -407.8752945419 steps=  351 RMS= 0.94852E-03 Markov E=    -412.4767019     t=   709840.0
Qu     176448 E=     -412.4767231525 steps=  514 RMS= 0.99262E-03 Markov E=    -412.4767019     t=   709841.9
Qu     176449 E=     -412.4767091195 steps=  310 RMS= 0.94914E-03 Markov E=    -412.4767232     t=   709842.7
Qu     176450 E=     -412.4767274732 steps=  585 RMS= 0.99980E-03 Markov E=    -412.4767091     t=   709844.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     176451 E=     -405.9803845524 steps=  336 RMS= 0.63512E-03 Markov E=    -412.4767275     t=   709845.9
Qu     176452 E=     -412.4767235073 steps=  369 RMS= 0.72986E-03 Markov E=    -412.4767275     t=   709846.9
Qu     176453 E=     -403.5290110814 steps=  797 RMS= 0.94990E-03 Markov E=    -412.4767235     t=   709850.2
Qu     176454 E=     -412.4767051557 steps=  493 RMS= 0.99533E-03 Markov E=    -412.4767235     t=   709851.9
Qu     176455 E=     -393.8623666584 steps=  622 RMS= 0.96535E-03 Markov E=    -412.4767052     t=   709854.3
Qu     176456 E=     -412.4766825895 steps=  342 RMS= 0.98766E-03 Markov E=    -412.4767052     t=   709855.3
Qu     176457 E=     -412.2177901186 steps=  791 RMS= 0.78713E-03 Markov E=    -412.4766826     t=   709858.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176458  did not converge
Qu     176458 E=  1063708.5467219430 steps= 6575 RMS= 0.31053E-01 Markov E=    -412.2177901     t=   709895.4
Qu     176459 E=     2089.3344634216 steps=  734 RMS= 0.80385E-03 Markov E=    -412.2177901     t=   709898.3
Qu     176460 E=     -403.5270180190 steps=  754 RMS= 0.75125E-03 Markov E=    -412.2177901     t=   709901.4
Qu     176461 E=     -406.4907210101 steps=  450 RMS= 0.97938E-03 Markov E=    -412.2177901     t=   709902.9
Qu     176462 E=     -386.1484468048 steps=  954 RMS= 0.72423E-03 Markov E=    -412.2177901     t=   709907.1
Qu     176463 E=     -404.1570562741 steps=  624 RMS= 0.87160E-03 Markov E=    -412.2177901     t=   709909.4
Qu     176464 E=     -412.9434452759 steps=  407 RMS= 0.95348E-03 Markov E=    -412.2177901     t=   709910.7
Qu     176465 E=     -405.4735241194 steps=  414 RMS= 0.97198E-03 Markov E=    -412.9434453     t=   709911.9
Qu     176466 E=     -396.6139418988 steps=  701 RMS= 0.78695E-03 Markov E=    -412.9434453     t=   709914.7
Qu     176467 E=     -406.9023000733 steps=  392 RMS= 0.93078E-03 Markov E=    -412.9434453     t=   709915.8
Qu     176468 E=     -395.3412842648 steps=  489 RMS= 0.99272E-03 Markov E=    -412.9434453     t=   709917.5
Qu     176469 E=     -412.9434354067 steps=  505 RMS= 0.76632E-03 Markov E=    -412.9434453     t=   709919.3
Qu     176470 E=     -406.4929912402 steps=  716 RMS= 0.91638E-03 Markov E=    -412.9434354     t=   709922.1
Qu     176471 E=     -412.9434141169 steps=  459 RMS= 0.92245E-03 Markov E=    -412.9434354     t=   709923.7
Qu     176472 E=     -390.9194374070 steps=  612 RMS= 0.98009E-03 Markov E=    -412.9434141     t=   709926.0
Qu     176473 E=     -412.9434007938 steps=  353 RMS= 0.83445E-03 Markov E=    -412.9434141     t=   709927.0
Qu     176474 E=     -412.4767132569 steps=  584 RMS= 0.74129E-03 Markov E=    -412.9434008     t=   709929.1
Qu     176475 E=     -394.2415974009 steps=  589 RMS= 0.92498E-03 Markov E=    -412.4767133     t=   709931.3
Qu     176476 E=     -403.6867522402 steps=  670 RMS= 0.89237E-03 Markov E=    -412.4767133     t=   709933.9
Qu     176477 E=     -402.4532841930 steps= 1089 RMS= 0.83193E-03 Markov E=    -412.4767133     t=   709938.8
Qu     176478 E=     -412.9512465322 steps=  651 RMS= 0.89474E-03 Markov E=    -412.4767133     t=   709941.3
Qu     176479 E=     -412.4767190698 steps=  382 RMS= 0.99285E-03 Markov E=    -412.9512465     t=   709942.5
Qu     176480 E=     -403.7252941977 steps=  688 RMS= 0.74298E-03 Markov E=    -412.4767191     t=   709945.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176481  did not converge
Qu     176481 E=  1048775.7454207430 steps= 9480 RMS= 0.17229E-01 Markov E=    -412.4767191     t=   709998.2
Qu     176482 E=     -400.6949874062 steps=  669 RMS= 0.99014E-03 Markov E=    -412.4767191     t=   710000.9
Qu     176483 E=     -390.7504923875 steps=  654 RMS= 0.89763E-03 Markov E=    -412.4767191     t=   710003.4
Qu     176484 E=     -388.9026854462 steps=  761 RMS= 0.99838E-03 Markov E=    -412.4767191     t=   710006.4
Qu     176485 E=     -412.4767157438 steps=  412 RMS= 0.90941E-03 Markov E=    -412.4767191     t=   710007.7
Qu     176486 E=     -412.4767225935 steps=  693 RMS= 0.80111E-03 Markov E=    -412.4767157     t=   710010.5
Qu     176487 E=     -397.3393656658 steps=  605 RMS= 0.87906E-03 Markov E=    -412.4767226     t=   710012.8
Qu     176488 E=     -394.6982481632 steps=  440 RMS= 0.74284E-03 Markov E=    -412.4767226     t=   710014.2
Qu     176489 E=     -406.4907788261 steps=  386 RMS= 0.82510E-03 Markov E=    -412.4767226     t=   710015.4
Qu     176490 E=     -406.1559636504 steps=  824 RMS= 0.94787E-03 Markov E=    -412.4767226     t=   710018.9
Qu     176491 E=     -400.2239332332 steps=  417 RMS= 0.93949E-03 Markov E=    -412.4767226     t=   710020.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176492  did not converge
Qu     176492 E=   426663.1377422586 steps= 9846 RMS= 0.20455E-02 Markov E=    -412.4767226     t=   710074.1
Qu     176493 E=     -412.4767108989 steps=  727 RMS= 0.99808E-03 Markov E=    -412.4767226     t=   710077.1
Qu     176494 E=     -412.7304046528 steps=  781 RMS= 0.99754E-03 Markov E=    -412.4767109     t=   710080.3
Qu     176495 E=     -412.4766957652 steps=  344 RMS= 0.94646E-03 Markov E=    -412.7304047     t=   710081.2
Qu     176496 E=     3266.6661004288 steps=  796 RMS= 0.99250E-03 Markov E=    -412.4766958     t=   710084.6
Qu     176497 E=     -402.9523320938 steps=  627 RMS= 0.96001E-03 Markov E=    -412.4766958     t=   710087.0
Qu     176498 E=     -397.2477520239 steps=  473 RMS= 0.88287E-03 Markov E=    -412.4766958     t=   710088.6
Qu     176499 E=     -398.9263142323 steps=  699 RMS= 0.86240E-03 Markov E=    -412.4766958     t=   710091.4
Qu     176500 E=     -390.9330931443 steps=  900 RMS= 0.90042E-03 Markov E=    -412.4766958     t=   710095.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     176501 E=     -412.9434474461 steps=  575 RMS= 0.98474E-03 Markov E=    -412.4766958     t=   710097.5
Qu     176502 E=     -404.1570290631 steps=  800 RMS= 0.76659E-03 Markov E=    -412.9434474     t=   710100.9
Qu     176503 E=     -412.9434276760 steps=  378 RMS= 0.99393E-03 Markov E=    -412.9434474     t=   710102.0
Qu     176504 E=     -404.3276830075 steps=  747 RMS= 0.79644E-03 Markov E=    -412.9434277     t=   710105.2
Qu     176505 E=     -403.6910527690 steps=  673 RMS= 0.82698E-03 Markov E=    -412.9434277     t=   710107.8
Qu     176506 E=     -403.9742560376 steps=  600 RMS= 0.72536E-03 Markov E=    -412.9434277     t=   710110.0
Qu     176507 E=     -401.0211658800 steps= 1016 RMS= 0.95485E-03 Markov E=    -412.9434277     t=   710114.6
Qu     176508 E=     -406.5583402196 steps=  768 RMS= 0.95232E-03 Markov E=    -412.9434277     t=   710117.7
Qu     176509 E=     -412.4767176890 steps=  619 RMS= 0.73372E-03 Markov E=    -412.9434277     t=   710120.1
Qu     176510 E=     -406.4923614370 steps=  906 RMS= 0.97717E-03 Markov E=    -412.4767177     t=   710123.9
Qu     176511 E=     -412.5439858137 steps=  820 RMS= 0.88886E-03 Markov E=    -412.4767177     t=   710127.4
Qu     176512 E=     -406.8693751731 steps=  755 RMS= 0.98528E-03 Markov E=    -412.5439858     t=   710130.5
Qu     176513 E=     -412.4767138545 steps=  762 RMS= 0.95773E-03 Markov E=    -412.5439858     t=   710133.7
Qu     176514 E=     -398.5905933333 steps=  526 RMS= 0.75012E-03 Markov E=    -412.4767139     t=   710135.5
Qu     176515 E=     -399.2916783360 steps=  714 RMS= 0.79853E-03 Markov E=    -412.4767139     t=   710138.3
Qu     176516 E=     -399.9763716754 steps=  978 RMS= 0.93893E-03 Markov E=    -412.4767139     t=   710142.5
Qu     176517 E=     -412.1069404926 steps=  441 RMS= 0.93854E-03 Markov E=    -412.4767139     t=   710144.0
Qu     176518 E=     -412.4761259775 steps=  829 RMS= 0.76481E-03 Markov E=    -412.4767139     t=   710147.5
Qu     176519 E=     -400.2239639399 steps=  670 RMS= 0.38405E-03 Markov E=    -412.4761260     t=   710150.3
Qu     176520 E=     -408.9813554289 steps=  714 RMS= 0.84110E-03 Markov E=    -412.4761260     t=   710153.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176521  did not converge
Qu     176521 E=   426663.6825220113 steps= 8131 RMS= 0.31333E-02 Markov E=    -412.4761260     t=   710197.2
Qu     176522 E=     -412.4767164860 steps=  471 RMS= 0.91040E-03 Markov E=    -412.4761260     t=   710198.8
Qu     176523 E=     -412.4767161972 steps=  590 RMS= 0.99087E-03 Markov E=    -412.4767165     t=   710201.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176524  did not converge
Qu     176524 E=   418575.0554488302 steps= 5642 RMS= 0.97933E-02 Markov E=    -412.4767162     t=   710232.2
Qu     176525 E=     -406.4907685621 steps=  386 RMS= 0.96517E-03 Markov E=    -412.4767162     t=   710233.3
Qu     176526 E=     -387.5408092842 steps=  467 RMS= 0.90257E-03 Markov E=    -412.4767162     t=   710234.9
Qu     176527 E=     -404.5344392818 steps=  338 RMS= 0.99714E-03 Markov E=    -412.4767162     t=   710235.8
Qu     176528 E=     -404.9818241111 steps=  423 RMS= 0.97143E-03 Markov E=    -412.4767162     t=   710237.2
Qu     176529 E=     -388.8581174962 steps=  849 RMS= 0.97404E-03 Markov E=    -412.4767162     t=   710240.7
Qu     176530 E=     -412.4766789179 steps=  366 RMS= 0.83695E-03 Markov E=    -412.4767162     t=   710241.8
Qu     176531 E=     -412.4767137174 steps=  435 RMS= 0.86453E-03 Markov E=    -412.4766789     t=   710243.2
Qu     176532 E=     -412.4766878539 steps=  364 RMS= 0.89716E-03 Markov E=    -412.4767137     t=   710244.3
Qu     176533 E=     -412.4767104575 steps=  405 RMS= 0.87590E-03 Markov E=    -412.4766879     t=   710245.5
Qu     176534 E=     -403.7209616423 steps=  903 RMS= 0.81787E-03 Markov E=    -412.4767105     t=   710249.4
Qu     176535 E=     -403.6867072763 steps=  567 RMS= 0.92554E-03 Markov E=    -412.4767105     t=   710251.4
Qu     176536 E=     -403.6932597819 steps=  831 RMS= 0.54920E-03 Markov E=    -412.4767105     t=   710254.9
Qu     176537 E=     -412.4767253936 steps=  753 RMS= 0.57681E-03 Markov E=    -412.4767105     t=   710258.0
Qu     176538 E=     -400.8221789631 steps=  445 RMS= 0.98602E-03 Markov E=    -412.4767254     t=   710259.5
Qu     176539 E=     -405.4666128111 steps=  587 RMS= 0.85758E-03 Markov E=    -412.4767254     t=   710261.7
Qu     176540 E=     -412.4766930714 steps=  566 RMS= 0.98589E-03 Markov E=    -412.4767254     t=   710263.8
Qu     176541 E=     -403.6867289152 steps=  414 RMS= 0.89517E-03 Markov E=    -412.4766931     t=   710265.0
Qu     176542 E=     -412.4767204384 steps=  288 RMS= 0.99310E-03 Markov E=    -412.4766931     t=   710265.8
Qu     176543 E=     -412.9434472348 steps=  657 RMS= 0.88062E-03 Markov E=    -412.4767204     t=   710268.4
Qu     176544 E=     -412.9434338420 steps=  495 RMS= 0.98490E-03 Markov E=    -412.9434472     t=   710270.1
Qu     176545 E=     -412.9434506811 steps=  661 RMS= 0.78094E-03 Markov E=    -412.9434338     t=   710272.6
Qu     176546 E=     -404.1641425825 steps=  599 RMS= 0.58724E-03 Markov E=    -412.9434507     t=   710274.8
Qu     176547 E=     -412.4767144372 steps=  789 RMS= 0.78467E-03 Markov E=    -412.9434507     t=   710278.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176548  did not converge
Qu     176548 E=   407365.9959067822 steps= 8340 RMS= 0.48311E-02 Markov E=    -412.4767144     t=   710324.9
Qu     176549 E=     -412.4767223988 steps=  790 RMS= 0.84621E-03 Markov E=    -412.4767144     t=   710328.2
Qu     176550 E=     -398.1873376149 steps=  732 RMS= 0.75972E-03 Markov E=    -412.4767224     t=   710331.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     176551 E=     -394.4331895360 steps= 1071 RMS= 0.98517E-03 Markov E=    -412.4767224     t=   710336.0
Qu     176552 E=     -412.4786683265 steps=  740 RMS= 0.60315E-03 Markov E=    -412.4767224     t=   710339.1
WARNING - Quench  176553  did not converge
Qu     176553 E=   426664.7224627617 steps=10000 RMS= 0.17309     Markov E=    -412.4786683     t=   710393.0
Qu     176554 E=     -406.4684330099 steps=  688 RMS= 0.82774E-03 Markov E=    -412.4786683     t=   710395.7
Qu     176555 E=     -403.6911905650 steps=  521 RMS= 0.78598E-03 Markov E=    -412.4786683     t=   710397.5
Qu     176556 E=     -412.4767098800 steps=  342 RMS= 0.77307E-03 Markov E=    -412.4786683     t=   710398.5
Qu     176557 E=     -412.4767278076 steps=  677 RMS= 0.96199E-03 Markov E=    -412.4767099     t=   710401.2
Qu     176558 E=     -406.1447850718 steps=  373 RMS= 0.92427E-03 Markov E=    -412.4767278     t=   710402.2
Qu     176559 E=     -412.4766988702 steps=  511 RMS= 0.94549E-03 Markov E=    -412.4767278     t=   710404.0
Qu     176560 E=     -411.4435466397 steps=  502 RMS= 0.95561E-03 Markov E=    -412.4766989     t=   710405.7
Qu     176561 E=     -398.5905796054 steps=  405 RMS= 0.89204E-03 Markov E=    -412.4766989     t=   710407.0
Qu     176562 E=     -412.4767196570 steps=  554 RMS= 0.99596E-03 Markov E=    -412.4766989     t=   710409.0
Qu     176563 E=     -404.5956405443 steps=  456 RMS= 0.72164E-03 Markov E=    -412.4767197     t=   710410.4
Qu     176564 E=     -412.4767128974 steps=  363 RMS= 0.82877E-03 Markov E=    -412.4767197     t=   710411.5
Qu     176565 E=     -412.4767089554 steps=  364 RMS= 0.85298E-03 Markov E=    -412.4767129     t=   710412.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176566  did not converge
Qu     176566 E=  1014852.5619287690 steps= 4234 RMS= 0.23925E-01 Markov E=    -412.4767090     t=   710436.0
Qu     176567 E=     -403.6918733964 steps=  835 RMS= 0.83090E-03 Markov E=    -412.4767090     t=   710439.5
Qu     176568 E=     -389.2685755881 steps=  530 RMS= 0.93062E-03 Markov E=    -412.4767090     t=   710441.4
Qu     176569 E=     3280.6169473960 steps= 1023 RMS= 0.46391E-03 Markov E=    -412.4767090     t=   710446.0
Qu     176570 E=     -405.1735466109 steps=  358 RMS= 0.98098E-03 Markov E=    -412.4767090     t=   710447.0
Qu     176571 E=     -403.6867273786 steps=  617 RMS= 0.99462E-03 Markov E=    -412.4767090     t=   710449.4
Qu     176572 E=     -403.7023890422 steps=  765 RMS= 0.91746E-03 Markov E=    -412.4767090     t=   710452.5
Qu     176573 E=     -403.6867571000 steps=  744 RMS= 0.86797E-03 Markov E=    -412.4767090     t=   710455.6
Qu     176574 E=     -412.4767268881 steps=  589 RMS= 0.74535E-03 Markov E=    -412.4767090     t=   710457.8
Qu     176575 E=   148541.2928301829 steps= 4908 RMS= 0.71741E-03 Markov E=    -412.4767269     t=   710483.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176576  did not converge
Qu     176576 E=     3372.6559508341 steps=  250 RMS=  18368.     Markov E=    -412.4767269     t=   710487.0
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle98.538 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     176577 E=     -404.1570656901 steps=  643 RMS= 0.97322E-03 Markov E=    -412.4767269     t=   710489.5
Qu     176578 E=     -412.5038126146 steps=  747 RMS= 0.78646E-03 Markov E=    -412.4767269     t=   710492.5
Qu     176579 E=     -412.4767149805 steps=  357 RMS= 0.82655E-03 Markov E=    -412.5038126     t=   710493.5
Qu     176580 E=     -412.9564776270 steps=  692 RMS= 0.98291E-03 Markov E=    -412.4767150     t=   710496.3
Qu     176581 E=     -412.4767214513 steps=  485 RMS= 0.93479E-03 Markov E=    -412.9564776     t=   710497.9
Qu     176582 E=     -412.9434466433 steps=  567 RMS= 0.99380E-03 Markov E=    -412.9564776     t=   710500.0
Qu     176583 E=     -401.5368664157 steps=  679 RMS= 0.72440E-03 Markov E=    -412.9434466     t=   710502.7
Qu     176584 E=     -395.5346719237 steps=  808 RMS= 0.74744E-03 Markov E=    -412.9434466     t=   710506.0
Qu     176585 E=     -413.0218151302 steps=  753 RMS= 0.84262E-03 Markov E=    -412.9434466     t=   710509.1
Qu     176586 E=     -406.4512029615 steps=  336 RMS= 0.82579E-03 Markov E=    -413.0218151     t=   710510.0
Qu     176587 E=     -403.4140823287 steps=  609 RMS= 0.73831E-03 Markov E=    -413.0218151     t=   710512.3
Qu     176588 E=     -392.3265438762 steps=  817 RMS= 0.82003E-03 Markov E=    -413.0218151     t=   710515.6
Qu     176589 E=     -412.9434507357 steps=  485 RMS= 0.97260E-03 Markov E=    -413.0218151     t=   710517.2
Qu     176590 E=     -399.7275256629 steps=  777 RMS= 0.92396E-03 Markov E=    -412.9434507     t=   710520.4
Qu     176591 E=     -404.1570707479 steps=  735 RMS= 0.61246E-03 Markov E=    -412.9434507     t=   710523.4
Qu     176592 E=     -390.5074092464 steps=  487 RMS= 0.95259E-03 Markov E=    -412.9434507     t=   710525.0
Qu     176593 E=     -412.9434390319 steps=  822 RMS= 0.95349E-03 Markov E=    -412.9434507     t=   710528.4
Qu     176594 E=     -412.9873260182 steps=  908 RMS= 0.72412E-03 Markov E=    -412.9434390     t=   710532.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176595  did not converge
Qu     176595 E=   418576.9915825439 steps= 5172 RMS= 0.95363E-02 Markov E=    -412.9873260     t=   710560.7
Qu     176596 E=     -386.6072715209 steps= 1051 RMS= 0.96252E-03 Markov E=    -412.9873260     t=   710565.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176597  did not converge
Qu     176597 E=   405166.8111694640 steps= 9644 RMS= 0.70018E-02 Markov E=    -412.9873260     t=   710618.6
Qu     176598 E=     -412.9434414969 steps=  588 RMS= 0.97019E-03 Markov E=    -412.9873260     t=   710620.8
Qu     176599 E=     -402.9523438464 steps=  548 RMS= 0.86447E-03 Markov E=    -412.9434415     t=   710622.8
Qu     176600 E=     -412.9855810827 steps=  715 RMS= 0.68813E-03 Markov E=    -412.9434415     t=   710625.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     176601 E=     -412.9434431411 steps=  620 RMS= 0.94345E-03 Markov E=    -412.9855811     t=   710628.1
Qu     176602 E=     -409.8821911995 steps=  291 RMS= 0.87472E-03 Markov E=    -412.9434431     t=   710628.9
Qu     176603 E=     -412.9821198175 steps=  817 RMS= 0.80087E-03 Markov E=    -412.9434431     t=   710632.3
Qu     176604 E=     -403.6600309316 steps=  761 RMS= 0.69073E-03 Markov E=    -412.9821198     t=   710635.4
Qu     176605 E=     -412.9434542790 steps=  671 RMS= 0.76914E-03 Markov E=    -412.9821198     t=   710638.0
Qu     176606 E=     -401.5368394064 steps=  490 RMS= 0.97620E-03 Markov E=    -412.9434543     t=   710639.7
Qu     176607 E=     -413.0192060715 steps=  734 RMS= 0.84231E-03 Markov E=    -412.9434543     t=   710642.7
Qu     176608 E=     -406.4907731469 steps=  645 RMS= 0.83342E-03 Markov E=    -413.0192061     t=   710645.2
Qu     176609 E=     -412.9434496486 steps=  583 RMS= 0.92805E-03 Markov E=    -413.0192061     t=   710647.4
Qu     176610 E=     -406.9023131333 steps=  434 RMS= 0.97947E-03 Markov E=    -412.9434496     t=   710648.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176611  did not converge
Qu     176611 E=  1455609.3504818160 steps= 5798 RMS= 0.20957E-01 Markov E=    -412.9434496     t=   710679.6
Qu     176612 E=     -392.2649032160 steps=  417 RMS= 0.98681E-03 Markov E=    -412.9434496     t=   710680.8
Qu     176613 E=     -412.9444571086 steps=  727 RMS= 0.98505E-03 Markov E=    -412.9434496     t=   710683.7
WARNING - Quench  176614  did not converge
Qu     176614 E=   405318.3535412693 steps=10000 RMS= 0.54602     Markov E=    -412.9444571     t=   710737.2
Qu     176615 E=     -409.8821607018 steps=  317 RMS= 0.85302E-03 Markov E=    -412.9444571     t=   710738.1
Qu     176616 E=     -386.5765244050 steps=  718 RMS= 0.69528E-03 Markov E=    -412.9444571     t=   710741.0
Qu     176617 E=     -412.9437101375 steps=  372 RMS= 0.92556E-03 Markov E=    -412.9444571     t=   710742.1
Qu     176618 E=     -412.9434420974 steps=  682 RMS= 0.69112E-03 Markov E=    -412.9437101     t=   710744.8
Qu     176619 E=     -412.9434508209 steps=  475 RMS= 0.95976E-03 Markov E=    -412.9434421     t=   710746.4
Qu     176620 E=     -412.4785163723 steps=  461 RMS= 0.68443E-03 Markov E=    -412.9434508     t=   710747.9
Qu     176621 E=     -406.5034074760 steps=  492 RMS= 0.99707E-03 Markov E=    -412.4785164     t=   710749.6
Qu     176622 E=     -412.4767218474 steps=  413 RMS= 0.91532E-03 Markov E=    -412.4785164     t=   710750.8
Qu     176623 E=     -403.6861070519 steps=  707 RMS= 0.86002E-03 Markov E=    -412.4767218     t=   710753.7
Qu     176624 E=     -398.1873245869 steps=  579 RMS= 0.67942E-03 Markov E=    -412.4767218     t=   710755.8
Qu     176625 E=     -405.1735970651 steps=  495 RMS= 0.85185E-03 Markov E=    -412.4767218     t=   710757.5
Qu     176626 E=     -406.7587669365 steps=  377 RMS= 0.92433E-03 Markov E=    -412.4767218     t=   710758.5
Qu     176627 E=     -412.4767235722 steps=  509 RMS= 0.91511E-03 Markov E=    -412.4767218     t=   710760.3
Qu     176628 E=     -398.1873346303 steps=  544 RMS= 0.95847E-03 Markov E=    -412.4767236     t=   710762.3
Qu     176629 E=     -404.5344295587 steps=  318 RMS= 0.99246E-03 Markov E=    -412.4767236     t=   710763.2
Qu     176630 E=     -409.4168792134 steps=  334 RMS= 0.95540E-03 Markov E=    -412.4767236     t=   710764.1
Qu     176631 E=     -402.8649356375 steps=  935 RMS= 0.40161E-03 Markov E=    -412.4767236     t=   710768.0
Qu     176632 E=     -411.4435481456 steps=  472 RMS= 0.98020E-03 Markov E=    -412.4767236     t=   710769.6
Qu     176633 E=     -393.9088451623 steps=  816 RMS= 0.95757E-03 Markov E=    -412.4767236     t=   710773.1
Qu     176634 E=     -403.6926958182 steps=  751 RMS= 0.99471E-03 Markov E=    -412.4767236     t=   710776.2
Qu     176635 E=     -409.4169083710 steps=  285 RMS= 0.91935E-03 Markov E=    -412.4767236     t=   710776.9
Qu     176636 E=     -401.9879752537 steps=  766 RMS= 0.74764E-03 Markov E=    -412.4767236     t=   710780.2
Qu     176637 E=     -412.4767317039 steps= 1161 RMS= 0.73364E-03 Markov E=    -412.4767236     t=   710785.5
Qu     176638 E=     -406.4907914784 steps=  384 RMS= 0.80557E-03 Markov E=    -412.4767317     t=   710786.6
Qu     176639 E=     -412.4767230189 steps=  426 RMS= 0.72369E-03 Markov E=    -412.4767317     t=   710788.0
Qu     176640 E=     -412.9509274149 steps=  725 RMS= 0.88768E-03 Markov E=    -412.4767230     t=   710790.9
Qu     176641 E=     -412.9434516510 steps=  674 RMS= 0.99495E-03 Markov E=    -412.9509274     t=   710793.7
Qu     176642 E=     -412.9434441928 steps=  541 RMS= 0.88226E-03 Markov E=    -412.9434517     t=   710795.6
Qu     176643 E=     -402.7570108021 steps=  879 RMS= 0.66514E-03 Markov E=    -412.9434442     t=   710799.4
Qu     176644 E=     -412.9544843235 steps=  715 RMS= 0.92437E-03 Markov E=    -412.9434442     t=   710802.3
Qu     176645 E=     -406.4299738236 steps=  406 RMS= 0.93592E-03 Markov E=    -412.9544843     t=   710803.5
Qu     176646 E=     -395.0842192855 steps=  765 RMS= 0.77020E-03 Markov E=    -412.9544843     t=   710806.6
Qu     176647 E=     -404.5942595709 steps=  770 RMS= 0.90885E-03 Markov E=    -412.9544843     t=   710809.8
Qu     176648 E=     -394.1828603353 steps=  822 RMS= 0.76145E-03 Markov E=    -412.9544843     t=   710813.2
Qu     176649 E=     -390.4386796124 steps= 1442 RMS= 0.76064E-03 Markov E=    -412.9544843     t=   710820.2
Qu     176650 E=     -412.9434141769 steps=  500 RMS= 0.88381E-03 Markov E=    -412.9544843     t=   710821.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     176651 E=     -403.6768750208 steps=  855 RMS= 0.79383E-03 Markov E=    -412.9434142     t=   710825.5
Qu     176652 E=     -412.9434386498 steps=  814 RMS= 0.97105E-03 Markov E=    -412.9434142     t=   710828.9
Qu     176653 E=     -412.9439275913 steps=  748 RMS= 0.97654E-03 Markov E=    -412.9434386     t=   710832.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176654  did not converge
Qu     176654 E=  1123174.2737716780 steps= 6249 RMS= 0.95731E-01 Markov E=    -412.9439276     t=   710865.8
Qu     176655 E=     -412.9434424305 steps=  372 RMS= 0.63973E-03 Markov E=    -412.9439276     t=   710866.9
Qu     176656 E=     -397.9762129795 steps=  474 RMS= 0.88173E-03 Markov E=    -412.9434424     t=   710868.5
Qu     176657 E=     -412.9434098075 steps=  737 RMS= 0.76498E-03 Markov E=    -412.9434424     t=   710871.6
Qu     176658 E=     -412.9434326116 steps=  417 RMS= 0.91721E-03 Markov E=    -412.9434098     t=   710872.8
Qu     176659 E=     -406.7035419459 steps=  348 RMS= 0.86951E-03 Markov E=    -412.9434326     t=   710873.8
Qu     176660 E=     -412.9434360327 steps=  558 RMS= 0.98741E-03 Markov E=    -412.9434326     t=   710875.9
Qu     176661 E=     -412.9433557259 steps=  816 RMS= 0.90263E-03 Markov E=    -412.9434360     t=   710879.4
Qu     176662 E=     -412.9454758051 steps=  725 RMS= 0.88539E-03 Markov E=    -412.9433557     t=   710882.3
Qu     176663 E=     -412.9434259501 steps=  633 RMS= 0.81093E-03 Markov E=    -412.9454758     t=   710884.8
Qu     176664 E=     -408.1598022331 steps=  553 RMS= 0.98266E-03 Markov E=    -412.9434260     t=   710886.8
Qu     176665 E=     -412.4767121503 steps=  428 RMS= 0.84815E-03 Markov E=    -412.9434260     t=   710888.1
Qu     176666 E=     -391.1402923839 steps=  635 RMS= 0.77816E-03 Markov E=    -412.4767122     t=   710890.4
Qu     176667 E=     -387.0451010965 steps=  673 RMS= 0.86385E-03 Markov E=    -412.4767122     t=   710893.1
Qu     176668 E=     -412.4771493227 steps=  783 RMS= 0.80856E-03 Markov E=    -412.4767122     t=   710896.3
Qu     176669 E=     -405.3337392589 steps=  524 RMS= 0.91699E-03 Markov E=    -412.4771493     t=   710898.2
Qu     176670 E=     -404.1570029944 steps=  390 RMS= 0.96177E-03 Markov E=    -412.4771493     t=   710899.3
Qu     176671 E=     -392.1802515845 steps=  880 RMS= 0.86740E-03 Markov E=    -412.4771493     t=   710903.0
Qu     176672 E=     -412.4767142849 steps=  477 RMS= 0.99716E-03 Markov E=    -412.4771493     t=   710904.6
Qu     176673 E=     -412.4767210197 steps=  577 RMS= 0.70774E-03 Markov E=    -412.4767143     t=   710906.7
Qu     176674 E=     -398.1143260820 steps=  634 RMS= 0.85754E-03 Markov E=    -412.4767210     t=   710909.2
Qu     176675 E=     -402.4533053731 steps=  819 RMS= 0.84742E-03 Markov E=    -412.4767210     t=   710912.6
Qu     176676 E=     -403.6867450942 steps=  600 RMS= 0.88100E-03 Markov E=    -412.4767210     t=   710914.9
Qu     176677 E=     -388.2240453537 steps=  777 RMS= 0.74352E-03 Markov E=    -412.4767210     t=   710918.1
Qu     176678 E=     -412.4767132546 steps=  501 RMS= 0.95181E-03 Markov E=    -412.4767210     t=   710919.8
Qu     176679 E=     -412.4767234270 steps=  573 RMS= 0.90908E-03 Markov E=    -412.4767133     t=   710922.0
Qu     176680 E=     -392.5410836111 steps=  507 RMS= 0.76680E-03 Markov E=    -412.4767234     t=   710923.7
Qu     176681 E=     -412.4767034076 steps=  554 RMS= 0.91643E-03 Markov E=    -412.4767234     t=   710925.7
Qu     176682 E=     -412.4767135938 steps=  667 RMS= 0.94759E-03 Markov E=    -412.4767034     t=   710928.4
Qu     176683 E=     -388.3384543556 steps=  813 RMS= 0.93030E-03 Markov E=    -412.4767136     t=   710931.8
Qu     176684 E=     -406.4907755487 steps=  468 RMS= 0.95848E-03 Markov E=    -412.4767136     t=   710933.3
Qu     176685 E=     -412.9436702948 steps=  641 RMS= 0.99429E-03 Markov E=    -412.4767136     t=   710935.8
Qu     176686 E=     -405.0518406237 steps=  646 RMS= 0.93282E-03 Markov E=    -412.9436703     t=   710938.3
Qu     176687 E=     -393.0138602449 steps=  457 RMS= 0.99117E-03 Markov E=    -412.9436703     t=   710939.8
Qu     176688 E=     -406.4907772863 steps=  584 RMS= 0.80707E-03 Markov E=    -412.9436703     t=   710942.0
Qu     176689 E=     -412.9434056818 steps=  804 RMS= 0.98272E-03 Markov E=    -412.9436703     t=   710945.4
Qu     176690 E=     3307.5569313614 steps=  901 RMS= 0.45264E-03 Markov E=    -412.9434057     t=   710949.1
Qu     176691 E=     -408.1598989847 steps=  516 RMS= 0.95849E-03 Markov E=    -412.9434057     t=   710950.9
Qu     176692 E=     -412.9434470998 steps=  483 RMS= 0.89076E-03 Markov E=    -412.9434057     t=   710952.5
Qu     176693 E=     -403.6404143107 steps=  832 RMS= 0.89076E-03 Markov E=    -412.9434471     t=   710956.0
Qu     176694 E=     -406.9023124120 steps=  708 RMS= 0.96071E-03 Markov E=    -412.9434471     t=   710958.9
Qu     176695 E=     -412.9434520005 steps=  619 RMS= 0.78418E-03 Markov E=    -412.9434471     t=   710961.3
Qu     176696 E=     -403.6867544963 steps=  848 RMS= 0.76615E-03 Markov E=    -412.9434520     t=   710964.8
Qu     176697 E=     -412.9448239585 steps=  720 RMS= 0.79180E-03 Markov E=    -412.9434520     t=   710967.7
Qu     176698 E=     -412.4767192718 steps=  649 RMS= 0.88733E-03 Markov E=    -412.9448240     t=   710970.3
Qu     176699 E=     -409.0750046066 steps=  365 RMS= 0.97073E-03 Markov E=    -412.9448240     t=   710971.4
Qu     176700 E=     -412.9439283637 steps=  752 RMS= 0.94534E-03 Markov E=    -412.9448240     t=   710974.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     176701 E=     -390.7496264421 steps=  956 RMS= 0.91622E-03 Markov E=    -412.9439284     t=   710978.8
Qu     176702 E=     -404.5344593770 steps=  488 RMS= 0.78904E-03 Markov E=    -412.9439284     t=   710980.5
Qu     176703 E=     -400.0091647332 steps=  893 RMS= 0.95529E-03 Markov E=    -412.9439284     t=   710984.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176704  did not converge
Qu     176704 E=   432062.5818851214 steps= 7918 RMS= 0.11103E-01 Markov E=    -412.9439284     t=   711026.4
Qu     176705 E=     -403.6932960548 steps=  762 RMS= 0.84576E-03 Markov E=    -412.9439284     t=   711029.5
Qu     176706 E=     -408.8953330193 steps=  356 RMS= 0.98180E-03 Markov E=    -412.9439284     t=   711030.5
Qu     176707 E=     -406.9023104794 steps=  626 RMS= 0.97420E-03 Markov E=    -412.9439284     t=   711032.9
Qu     176708 E=     2094.5122694307 steps=  661 RMS= 0.79011E-03 Markov E=    -412.9439284     t=   711035.5
Qu     176709 E=     -399.9005048893 steps=  729 RMS= 0.90986E-03 Markov E=    -412.9439284     t=   711038.3
Qu     176710 E=     -409.1584689989 steps=  746 RMS= 0.80612E-03 Markov E=    -412.9439284     t=   711041.3
Qu     176711 E=     -393.5623867523 steps=  711 RMS= 0.83688E-03 Markov E=    -412.9439284     t=   711044.2
Qu     176712 E=     -412.9434417582 steps=  529 RMS= 0.94220E-03 Markov E=    -412.9439284     t=   711046.1
Qu     176713 E=     -395.0481705456 steps=  709 RMS= 0.67400E-03 Markov E=    -412.9434418     t=   711049.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176714  did not converge
Qu     176714 E=  1063709.3021927770 steps= 5693 RMS= 0.16395E-01 Markov E=    -412.9434418     t=   711079.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176715  did not converge
Qu     176715 E=   414166.3799144762 steps= 9846 RMS= 0.52676E-02 Markov E=    -412.9434418     t=   711132.8
Qu     176716 E=     -396.8511332841 steps=  673 RMS= 0.65300E-03 Markov E=    -412.9434418     t=   711135.3
WARNING - Quench  176717  did not converge
Qu     176717 E=   426663.9509120450 steps=10000 RMS= 0.50973E-01 Markov E=    -412.9434418     t=   711189.4
Qu     176718 E=     -395.8209944504 steps=  660 RMS= 0.66126E-03 Markov E=    -412.9434418     t=   711192.0
Qu     176719 E=     -387.6491815330 steps=  877 RMS= 0.98125E-03 Markov E=    -412.9434418     t=   711195.7
Qu     176720 E=     -395.5400303834 steps=  590 RMS= 0.91247E-03 Markov E=    -412.9434418     t=   711197.8
Qu     176721 E=     -412.9433926267 steps=  309 RMS= 0.97403E-03 Markov E=    -412.9434418     t=   711198.7
Qu     176722 E=     -406.9022875518 steps=  450 RMS= 0.85673E-03 Markov E=    -412.9433926     t=   711200.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176723  did not converge
Qu     176723 E=  1488103.7951321250 steps= 5464 RMS= 0.12571E-01 Markov E=    -412.9433926     t=   711230.1
Qu     176724 E=     -412.9434483104 steps=  487 RMS= 0.85815E-03 Markov E=    -412.9433926     t=   711231.8
Qu     176725 E=     -404.6028000223 steps=  887 RMS= 0.67891E-03 Markov E=    -412.9434483     t=   711235.4
Qu     176726 E=     -412.9505333146 steps=  929 RMS= 0.51327E-03 Markov E=    -412.9434483     t=   711239.5
Qu     176727 E=     -393.4194064887 steps=  748 RMS= 0.98794E-03 Markov E=    -412.9505333     t=   711242.5
Qu     176728 E=     -397.4860302658 steps=  907 RMS= 0.78949E-03 Markov E=    -412.9505333     t=   711246.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176729  did not converge
Qu     176729 E=   606384.8182801047 steps= 6202 RMS= 0.10926E-01 Markov E=    -412.9505333     t=   711280.7
Qu     176730 E=     -412.9434355682 steps=  634 RMS= 0.95548E-03 Markov E=    -412.9505333     t=   711283.2
Qu     176731 E=     -388.2827977927 steps=  563 RMS= 0.93325E-03 Markov E=    -412.9434356     t=   711285.2
Qu     176732 E=     -412.1721669616 steps=  823 RMS= 0.91208E-03 Markov E=    -412.9434356     t=   711288.6
Qu     176733 E=     -402.6474804106 steps=  439 RMS= 0.95479E-03 Markov E=    -412.1721670     t=   711290.0
Qu     176734 E=     -412.9434535033 steps=  582 RMS= 0.72019E-03 Markov E=    -412.1721670     t=   711292.2
Qu     176735 E=     -392.4724733697 steps=  703 RMS= 0.81109E-03 Markov E=    -412.9434535     t=   711295.0
Qu     176736 E=     -388.1016836882 steps=  644 RMS= 0.98018E-03 Markov E=    -412.9434535     t=   711297.4
Qu     176737 E=     -404.5955976603 steps=  757 RMS= 0.93527E-03 Markov E=    -412.9434535     t=   711300.5
Qu     176738 E=     -395.7432305932 steps=  754 RMS= 0.99229E-03 Markov E=    -412.9434535     t=   711303.5
Qu     176739 E=     -398.4852016288 steps=  501 RMS= 0.80180E-03 Markov E=    -412.9434535     t=   711305.2
Qu     176740 E=     -396.0972597644 steps=  675 RMS= 0.72207E-03 Markov E=    -412.9434535     t=   711307.9
Qu     176741 E=     -394.4359868495 steps=  975 RMS= 0.93974E-03 Markov E=    -412.9434535     t=   711311.8
Qu     176742 E=     -404.1570552013 steps=  713 RMS= 0.95600E-03 Markov E=    -412.9434535     t=   711314.6
Qu     176743 E=     -409.4169022400 steps=  787 RMS= 0.92954E-03 Markov E=    -412.9434535     t=   711317.9
Qu     176744 E=     -408.0471276239 steps=  571 RMS= 0.87856E-03 Markov E=    -412.9434535     t=   711320.0
Qu     176745 E=     -404.1809394058 steps=  659 RMS= 0.81738E-03 Markov E=    -412.9434535     t=   711322.6
Qu     176746 E=     -405.4076439032 steps=  688 RMS= 0.79996E-03 Markov E=    -412.9434535     t=   711325.3
Qu     176747 E=     -405.0496975299 steps=  497 RMS= 0.86042E-03 Markov E=    -412.9434535     t=   711327.0
Qu     176748 E=     -404.1570683870 steps=  517 RMS= 0.94135E-03 Markov E=    -412.9434535     t=   711328.7
Qu     176749 E=     -412.9504836693 steps=  744 RMS= 0.96748E-03 Markov E=    -412.9434535     t=   711331.7
Qu     176750 E=     -391.5364744233 steps=  885 RMS= 0.91217E-03 Markov E=    -412.9504837     t=   711335.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     176751 E=     -391.8212814727 steps=  694 RMS= 0.89223E-03 Markov E=    -412.9504837     t=   711338.0
Qu     176752 E=     -412.9434074576 steps=  303 RMS= 0.77521E-03 Markov E=    -412.9504837     t=   711338.8
Qu     176753 E=     -404.1570382729 steps=  585 RMS= 0.84227E-03 Markov E=    -412.9434075     t=   711341.0
Qu     176754 E=     -412.9434291135 steps=  420 RMS= 0.95838E-03 Markov E=    -412.9434075     t=   711342.3
Qu     176755 E=     -399.2094373039 steps=  464 RMS= 0.95670E-03 Markov E=    -412.9434291     t=   711343.8
Qu     176756 E=     -393.3703460882 steps=  882 RMS= 0.74974E-03 Markov E=    -412.9434291     t=   711347.6
Qu     176757 E=     -404.1570779838 steps=  657 RMS= 0.64018E-03 Markov E=    -412.9434291     t=   711350.1
Qu     176758 E=     -412.9434371599 steps=  510 RMS= 0.85489E-03 Markov E=    -412.9434291     t=   711351.9
Qu     176759 E=     -412.9434508110 steps=  563 RMS= 0.84473E-03 Markov E=    -412.9434372     t=   711353.9
Qu     176760 E=     -412.4767251560 steps=  680 RMS= 0.64601E-03 Markov E=    -412.9434508     t=   711356.6
Qu     176761 E=     -412.4767236425 steps=  705 RMS= 0.95826E-03 Markov E=    -412.4767252     t=   711359.4
Qu     176762 E=     -412.4767070338 steps=  692 RMS= 0.95552E-03 Markov E=    -412.4767236     t=   711362.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176763  did not converge
Qu     176763 E=   606379.7789182864 steps= 8870 RMS= 0.82459E-02 Markov E=    -412.4767070     t=   711411.5
Qu     176764 E=     -393.0373102710 steps=  488 RMS= 0.87514E-03 Markov E=    -412.4767070     t=   711413.2
Qu     176765 E=     2955.4729909271 steps=  770 RMS= 0.87882E-03 Markov E=    -412.4767070     t=   711416.3
Qu     176766 E=     -412.6606577169 steps=  801 RMS= 0.95265E-03 Markov E=    -412.4767070     t=   711419.6
Qu     176767 E=     -404.1570616686 steps=  616 RMS= 0.99895E-03 Markov E=    -412.6606577     t=   711421.9
Qu     176768 E=     -412.9436362102 steps=  405 RMS= 0.96381E-03 Markov E=    -412.6606577     t=   711423.2
Qu     176769 E=     -377.3175597084 steps= 1062 RMS= 0.79650E-03 Markov E=    -412.9436362     t=   711428.0
Qu     176770 E=     -412.9434446082 steps=  685 RMS= 0.97725E-03 Markov E=    -412.9436362     t=   711430.7
WARNING - Quench  176771  did not converge
Qu     176771 E=  1454352.3635956300 steps=10000 RMS=  2.7781     Markov E=    -412.9434446     t=   711486.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176772  did not converge
Qu     176772 E=  1011013.6642582920 steps= 6773 RMS= 0.94301E-02 Markov E=    -412.9434446     t=   711523.8
Qu     176773 E=     -392.9473172709 steps=  746 RMS= 0.98441E-03 Markov E=    -412.9434446     t=   711526.7
Qu     176774 E=     -412.4767210588 steps=  664 RMS= 0.99678E-03 Markov E=    -412.9434446     t=   711529.3
Qu     176775 E=     -412.4767294464 steps=  657 RMS= 0.76633E-03 Markov E=    -412.4767211     t=   711531.9
Qu     176776 E=     -393.9030607720 steps=  359 RMS= 0.87127E-03 Markov E=    -412.4767294     t=   711532.9
Qu     176777 E=     -412.4941844856 steps=  839 RMS= 0.96820E-03 Markov E=    -412.4767294     t=   711536.4
Qu     176778 E=     -412.4767133100 steps=  652 RMS= 0.71313E-03 Markov E=    -412.4941845     t=   711539.0
WARNING - Quench  176779  did not converge
Qu     176779 E=   407370.1291996512 steps=10000 RMS= 0.33951     Markov E=    -412.4941845     t=   711594.7
Qu     176780 E=     3293.1143924678 steps=  768 RMS= 0.98696E-03 Markov E=    -412.4941845     t=   711597.7
Qu     176781 E=     -403.6867481013 steps=  583 RMS= 0.93687E-03 Markov E=    -412.4941845     t=   711599.9
Qu     176782 E=     -404.9679112765 steps=  751 RMS= 0.67732E-03 Markov E=    -412.4941845     t=   711602.9
Qu     176783 E=     -412.4767105774 steps=  363 RMS= 0.97236E-03 Markov E=    -412.4941845     t=   711604.0
Qu     176784 E=     -403.4494258517 steps=  348 RMS= 0.91874E-03 Markov E=    -412.4767106     t=   711604.9
Qu     176785 E=     -395.3268147492 steps=  614 RMS= 0.62054E-03 Markov E=    -412.4767106     t=   711607.2
Qu     176786 E=     -409.4169060638 steps=  355 RMS= 0.87773E-03 Markov E=    -412.4767106     t=   711608.2
Qu     176787 E=     -409.4169153873 steps=  492 RMS= 0.90087E-03 Markov E=    -412.4767106     t=   711609.9
Qu     176788 E=     -406.4907910485 steps=  378 RMS= 0.98114E-03 Markov E=    -412.4767106     t=   711611.0
Qu     176789 E=     -409.9053564005 steps=  800 RMS= 0.77993E-03 Markov E=    -412.4767106     t=   711614.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176790  did not converge
Qu     176790 E=  1011009.3051266920 steps= 5984 RMS= 0.75340E-01 Markov E=    -412.4767106     t=   711647.2
Qu     176791 E=     -408.4202802808 steps=  755 RMS= 0.96618E-03 Markov E=    -412.4767106     t=   711650.3
WARNING - Quench  176792  did not converge
Qu     176792 E=  1019774.2043135290 steps=10000 RMS= 0.52449     Markov E=    -412.4767106     t=   711703.4
Qu     176793 E=     -388.9005321884 steps=  543 RMS= 0.93649E-03 Markov E=    -412.4767106     t=   711705.3
Qu     176794 E=     -412.4767121062 steps=  405 RMS= 0.97121E-03 Markov E=    -412.4767106     t=   711706.6
Qu     176795 E=     -403.6868403665 steps=  654 RMS= 0.97705E-03 Markov E=    -412.4767121     t=   711709.1
Qu     176796 E=     -412.9434405690 steps=  797 RMS= 0.79826E-03 Markov E=    -412.4767121     t=   711712.4
Qu     176797 E=     -412.6340999192 steps=  781 RMS= 0.97082E-03 Markov E=    -412.9434406     t=   711715.5
Qu     176798 E=     -412.4767169708 steps=  506 RMS= 0.92863E-03 Markov E=    -412.6340999     t=   711717.3
Qu     176799 E=     -412.4767182309 steps=  506 RMS= 0.96355E-03 Markov E=    -412.4767170     t=   711719.1
Qu     176800 E=     -412.4767179499 steps=  346 RMS= 0.85363E-03 Markov E=    -412.4767182     t=   711720.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     176801 E=     -404.3933556000 steps=  579 RMS= 0.91883E-03 Markov E=    -412.4767179     t=   711722.2
Qu     176802 E=     -412.4767057744 steps=  554 RMS= 0.95044E-03 Markov E=    -412.4767179     t=   711724.2
Qu     176803 E=     -407.1165787028 steps=  739 RMS= 0.93171E-03 Markov E=    -412.4767058     t=   711727.3
Qu     176804 E=     -410.4738867692 steps=  678 RMS= 0.87637E-03 Markov E=    -412.4767058     t=   711729.9
Qu     176805 E=     -402.9379614310 steps=  800 RMS= 0.95531E-03 Markov E=    -412.4767058     t=   711733.2
Qu     176806 E=     -402.4731574965 steps=  510 RMS= 0.90249E-03 Markov E=    -412.4767058     t=   711734.9
Qu     176807 E=     -412.4770616736 steps=  395 RMS= 0.81654E-03 Markov E=    -412.4767058     t=   711736.1
Qu     176808 E=     -391.4483037072 steps=  810 RMS= 0.97251E-03 Markov E=    -412.4770617     t=   711739.5
Qu     176809 E=     -405.1735819271 steps=  549 RMS= 0.99784E-03 Markov E=    -412.4770617     t=   711741.5
Qu     176810 E=     2108.1194211905 steps=  811 RMS= 0.77728E-03 Markov E=    -412.4770617     t=   711745.0
Qu     176811 E=     -392.6754208682 steps=  758 RMS= 0.62812E-03 Markov E=    -412.4770617     t=   711748.0
Qu     176812 E=     -412.4767253395 steps=  612 RMS= 0.63392E-03 Markov E=    -412.4770617     t=   711750.4
Qu     176813 E=     -392.9988597752 steps=  844 RMS= 0.89492E-03 Markov E=    -412.4767253     t=   711753.9
Qu     176814 E=     -396.3719155578 steps=  724 RMS= 0.94875E-03 Markov E=    -412.4767253     t=   711756.8
Qu     176815 E=     -412.4767172271 steps=  515 RMS= 0.98756E-03 Markov E=    -412.4767253     t=   711758.6
Qu     176816 E=     -388.8525728831 steps=  696 RMS= 0.98310E-03 Markov E=    -412.4767172     t=   711761.4
Qu     176817 E=     -387.4632136636 steps=  558 RMS= 0.92473E-03 Markov E=    -412.4767172     t=   711763.3
Qu     176818 E=     -403.6867621857 steps=  638 RMS= 0.87227E-03 Markov E=    -412.4767172     t=   711765.8
Qu     176819 E=     -399.4821516859 steps=  737 RMS= 0.94318E-03 Markov E=    -412.4767172     t=   711768.7
Qu     176820 E=     -398.7711315015 steps=  961 RMS= 0.64038E-03 Markov E=    -412.4767172     t=   711772.8
Qu     176821 E=     -412.4767127934 steps=  410 RMS= 0.99127E-03 Markov E=    -412.4767172     t=   711774.1
Qu     176822 E=     -412.4767203675 steps=  674 RMS= 0.95994E-03 Markov E=    -412.4767128     t=   711776.8
Qu     176823 E=     -412.9434442534 steps=  586 RMS= 0.89572E-03 Markov E=    -412.4767204     t=   711778.9
Qu     176824 E=     -402.3463912283 steps=  664 RMS= 0.98688E-03 Markov E=    -412.9434443     t=   711781.5
Qu     176825 E=     -412.9434401409 steps=  555 RMS= 0.95314E-03 Markov E=    -412.9434443     t=   711783.5
Qu     176826 E=     -412.9434584195 steps= 1109 RMS= 0.94738E-03 Markov E=    -412.9434401     t=   711788.3
Qu     176827 E=     -412.9434407062 steps=  674 RMS= 0.80808E-03 Markov E=    -412.9434584     t=   711790.9
Qu     176828 E=     -406.4512254339 steps=  410 RMS= 0.98460E-03 Markov E=    -412.9434407     t=   711792.2
Qu     176829 E=     -387.4873213230 steps=  699 RMS= 0.68289E-03 Markov E=    -412.9434407     t=   711794.9
Qu     176830 E=     -402.4601403817 steps=  777 RMS= 0.82866E-03 Markov E=    -412.9434407     t=   711798.1
Qu     176831 E=     -402.9523379652 steps=  775 RMS= 0.82550E-03 Markov E=    -412.9434407     t=   711801.3
Qu     176832 E=     -398.0742522360 steps=  783 RMS= 0.92440E-03 Markov E=    -412.9434407     t=   711804.4
Qu     176833 E=     -408.2114293374 steps=  543 RMS= 0.96316E-03 Markov E=    -412.9434407     t=   711806.4
Qu     176834 E=     -409.6508003130 steps=  363 RMS= 0.85981E-03 Markov E=    -412.9434407     t=   711807.5
Qu     176835 E=     -404.2517891674 steps=  538 RMS= 0.86571E-03 Markov E=    -412.9434407     t=   711809.4
Qu     176836 E=     -411.9107992365 steps=  723 RMS= 0.88128E-03 Markov E=    -412.9434407     t=   711812.3
Qu     176837 E=     -395.1465645146 steps=  631 RMS= 0.96725E-03 Markov E=    -411.9107992     t=   711814.7
Qu     176838 E=     -411.9107782553 steps=  634 RMS= 0.99267E-03 Markov E=    -411.9107992     t=   711817.2
Qu     176839 E=     -411.9435432185 steps=  603 RMS= 0.84783E-03 Markov E=    -411.9107783     t=   711819.5
Qu     176840 E=     -396.7022664979 steps=  576 RMS= 0.85632E-03 Markov E=    -411.9435432     t=   711821.6
Qu     176841 E=     -402.0180447271 steps=  703 RMS= 0.83943E-03 Markov E=    -411.9435432     t=   711824.3
Qu     176842 E=     -398.3967667574 steps=  490 RMS= 0.94244E-03 Markov E=    -411.9435432     t=   711825.9
Qu     176843 E=     -404.4549804059 steps=  553 RMS= 0.94422E-03 Markov E=    -411.9435432     t=   711827.9
Qu     176844 E=     -411.6430827716 steps=  667 RMS= 0.98099E-03 Markov E=    -411.9435432     t=   711830.5
Qu     176845 E=     -383.9558529393 steps=  755 RMS= 0.85285E-03 Markov E=    -411.6430828     t=   711833.5
Qu     176846 E=     -387.8295384486 steps=  724 RMS= 0.75127E-03 Markov E=    -411.6430828     t=   711836.5
Qu     176847 E=     -392.9034347453 steps= 1005 RMS= 0.98708E-03 Markov E=    -411.6430828     t=   711840.9
Qu     176848 E=     -402.6223313613 steps=  906 RMS= 0.78008E-03 Markov E=    -411.6430828     t=   711844.7
Qu     176849 E=     -405.7596778939 steps=  516 RMS= 0.92693E-03 Markov E=    -411.6430828     t=   711846.5
Qu     176850 E=     -401.5135897718 steps=  430 RMS= 0.77230E-03 Markov E=    -411.6430828     t=   711847.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     176851 E=     -387.2230988712 steps=  926 RMS= 0.68685E-03 Markov E=    -411.6430828     t=   711851.8
Qu     176852 E=     -399.1849898472 steps=  812 RMS= 0.88198E-03 Markov E=    -411.6430828     t=   711855.2
Qu     176853 E=     -411.5913497937 steps=  304 RMS= 0.83846E-03 Markov E=    -411.6430828     t=   711856.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176854  did not converge
Qu     176854 E=   426671.0539812156 steps= 9536 RMS= 0.61897E-02 Markov E=    -411.5913498     t=   711907.2
Qu     176855 E=     -394.7484482457 steps=  944 RMS= 0.86438E-03 Markov E=    -411.5913498     t=   711911.4
Qu     176856 E=     -389.9393549816 steps=  622 RMS= 0.89493E-03 Markov E=    -411.5913498     t=   711913.6
Qu     176857 E=     -402.4926576921 steps=  567 RMS= 0.84171E-03 Markov E=    -411.5913498     t=   711915.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176858  did not converge
Qu     176858 E=   971336.8769149887 steps= 6239 RMS= 0.21428E-01 Markov E=    -411.5913498     t=   711950.0
Qu     176859 E=     -403.7047541432 steps=  683 RMS= 0.81347E-03 Markov E=    -411.5913498     t=   711952.6
Qu     176860 E=     -398.6673300420 steps=  679 RMS= 0.80218E-03 Markov E=    -411.5913498     t=   711955.4
Qu     176861 E=     -402.7165836266 steps=  772 RMS= 0.85328E-03 Markov E=    -411.5913498     t=   711958.5
Qu     176862 E=     -408.7497185009 steps=  808 RMS= 0.92465E-03 Markov E=    -411.5913498     t=   711961.8
Qu     176863 E=     -396.4134204775 steps=  738 RMS= 0.99021E-03 Markov E=    -411.5913498     t=   711964.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176864  did not converge
Qu     176864 E=   414159.7187660395 steps= 9505 RMS= 0.61199E-02 Markov E=    -411.5913498     t=   712017.4
Qu     176865 E=     -397.1537065425 steps=  645 RMS= 0.85269E-03 Markov E=    -411.5913498     t=   712019.8
Qu     176866 E=     -390.4263416247 steps=  814 RMS= 0.68049E-03 Markov E=    -411.5913498     t=   712023.1
Qu     176867 E=     -411.5913736794 steps=  562 RMS= 0.78955E-03 Markov E=    -411.5913498     t=   712025.2
WARNING - Quench  176868  did not converge
Qu     176868 E=  1740580.5617592540 steps=10000 RMS= 0.72871     Markov E=    -411.5913737     t=   712080.2
Qu     176869 E=     -411.5913780639 steps=  571 RMS= 0.78181E-03 Markov E=    -411.5913737     t=   712082.3
Qu     176870 E=     -393.4140787305 steps=  547 RMS= 0.88916E-03 Markov E=    -411.5913781     t=   712084.1
Qu     176871 E=     -411.5913764659 steps=  664 RMS= 0.94230E-03 Markov E=    -411.5913781     t=   712086.8
Qu     176872 E=     -405.7596716278 steps=  402 RMS= 0.89757E-03 Markov E=    -411.5913765     t=   712088.0
Qu     176873 E=     -396.5429192738 steps=  641 RMS= 0.83676E-03 Markov E=    -411.5913765     t=   712090.4
Qu     176874 E=     -391.9901949387 steps= 1166 RMS= 0.80359E-03 Markov E=    -411.5913765     t=   712095.5
Qu     176875 E=     -409.9060362492 steps=  415 RMS= 0.93997E-03 Markov E=    -411.5913765     t=   712096.8
Qu     176876 E=     -401.8005799659 steps=  817 RMS= 0.90731E-03 Markov E=    -411.5913765     t=   712100.2
Qu     176877 E=     -399.0983744250 steps=  511 RMS= 0.97424E-03 Markov E=    -411.5913765     t=   712102.0
Qu     176878 E=     -392.6126812677 steps=  910 RMS= 0.90979E-03 Markov E=    -411.5913765     t=   712106.0
Qu     176879 E=     3309.9660883069 steps=  554 RMS= 0.91900E-03 Markov E=    -411.5913765     t=   712108.0
Qu     176880 E=     -406.3646047910 steps=  354 RMS= 0.99314E-03 Markov E=    -411.5913765     t=   712109.0
Qu     176881 E=     -411.9435447637 steps=  656 RMS= 0.66925E-03 Markov E=    -411.5913765     t=   712111.6
Qu     176882 E=     -403.5074338530 steps=  665 RMS= 0.88850E-03 Markov E=    -411.9435448     t=   712114.1
Qu     176883 E=     -402.6986036747 steps=  823 RMS= 0.59255E-03 Markov E=    -411.9435448     t=   712117.5
Qu     176884 E=     -411.9435299775 steps=  519 RMS= 0.85787E-03 Markov E=    -411.9435448     t=   712119.3
Qu     176885 E=     -408.2839308341 steps=  438 RMS= 0.88542E-03 Markov E=    -411.9435300     t=   712120.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176886  did not converge
Qu     176886 E=     -396.2829214645 steps=  984 RMS= 0.13832E-01 Markov E=    -411.9435300     t=   712125.1
Qu     176887 E=     -411.9461897898 steps=  649 RMS= 0.77122E-03 Markov E=    -411.9435300     t=   712127.6
Qu     176888 E=     -411.9433386356 steps=  654 RMS= 0.89477E-03 Markov E=    -411.9461898     t=   712130.1
Qu     176889 E=     -395.8172497079 steps=  609 RMS= 0.97578E-03 Markov E=    -411.9433386     t=   712132.4
Qu     176890 E=     -394.8838966682 steps=  806 RMS= 0.91043E-03 Markov E=    -411.9433386     t=   712135.6
Qu     176891 E=     -401.8006244577 steps=  568 RMS= 0.97511E-03 Markov E=    -411.9433386     t=   712137.6
Qu     176892 E=     -411.9435245565 steps=  338 RMS= 0.91305E-03 Markov E=    -411.9433386     t=   712138.6
Qu     176893 E=     -400.4115230613 steps= 1027 RMS= 0.89640E-03 Markov E=    -411.9435246     t=   712143.2
Qu     176894 E=     -399.1446994279 steps=  541 RMS= 0.87810E-03 Markov E=    -411.9435246     t=   712145.1
Qu     176895 E=     -405.6437319550 steps=  687 RMS= 0.76569E-03 Markov E=    -411.9435246     t=   712147.8
Qu     176896 E=     -411.5913682738 steps=  680 RMS= 0.98982E-03 Markov E=    -411.9435246     t=   712150.5
Qu     176897 E=     -395.3730402406 steps=  830 RMS= 0.84281E-03 Markov E=    -411.5913683     t=   712153.9
Qu     176898 E=     -408.6298384256 steps=  510 RMS= 0.83205E-03 Markov E=    -411.5913683     t=   712155.7
Qu     176899 E=     -395.2239829504 steps=  790 RMS= 0.82292E-03 Markov E=    -411.5913683     t=   712159.0
Qu     176900 E=     -411.5913787532 steps=  522 RMS= 0.80976E-03 Markov E=    -411.5913683     t=   712160.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     176901 E=     -411.5913720922 steps=  594 RMS= 0.97653E-03 Markov E=    -411.5913788     t=   712163.1
Qu     176902 E=     -395.2114950476 steps=  550 RMS= 0.86648E-03 Markov E=    -411.5913721     t=   712165.0
Qu     176903 E=     -402.7143464878 steps=  494 RMS= 0.99937E-03 Markov E=    -411.5913721     t=   712166.7
Qu     176904 E=     -390.7538814423 steps=  669 RMS= 0.90532E-03 Markov E=    -411.5913721     t=   712169.4
Qu     176905 E=     -402.7143695437 steps=  737 RMS= 0.71890E-03 Markov E=    -411.5913721     t=   712172.3
Qu     176906 E=     -395.5164170886 steps=  486 RMS= 0.90259E-03 Markov E=    -411.5913721     t=   712174.0
Qu     176907 E=     -407.5666063514 steps=  606 RMS= 0.94299E-03 Markov E=    -411.5913721     t=   712176.3
Qu     176908 E=     -411.5913672786 steps=  423 RMS= 0.74732E-03 Markov E=    -411.5913721     t=   712177.7
WARNING - Quench  176909  did not converge
Qu     176909 E=   401477.5442916490 steps=10000 RMS= 0.16046E-01 Markov E=    -411.5913673     t=   712231.6
Qu     176910 E=     -400.7291393297 steps=  505 RMS= 0.99753E-03 Markov E=    -411.5913673     t=   712233.3
Qu     176911 E=     -405.6076472308 steps=  449 RMS= 0.87348E-03 Markov E=    -411.5913673     t=   712234.7
Qu     176912 E=     -411.9435345600 steps=  561 RMS= 0.93145E-03 Markov E=    -411.5913673     t=   712236.8
Qu     176913 E=     -410.1536604838 steps=  776 RMS= 0.70625E-03 Markov E=    -411.9435346     t=   712240.0
Qu     176914 E=     -393.6964131023 steps= 1005 RMS= 0.94100E-03 Markov E=    -411.9435346     t=   712244.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176915  did not converge
Qu     176915 E=     -406.9169558150 steps=  988 RMS= 0.41026     Markov E=    -411.9435346     t=   712248.6
Qu     176916 E=     -402.5641286668 steps=  913 RMS= 0.64794E-03 Markov E=    -411.9435346     t=   712252.5
Qu     176917 E=     -401.3401570895 steps=  363 RMS= 0.92968E-03 Markov E=    -411.9435346     t=   712253.5
Qu     176918 E=     -403.1526830254 steps=  656 RMS= 0.77354E-03 Markov E=    -411.9435346     t=   712256.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176919  did not converge
Qu     176919 E=  1011007.8827785660 steps= 7227 RMS= 0.19908E-01 Markov E=    -411.9435346     t=   712295.8
Qu     176920 E=     -394.9690109322 steps=  594 RMS= 0.92878E-03 Markov E=    -411.9435346     t=   712297.9
WARNING - Quench  176921  did not converge
Qu     176921 E=  1019780.9509579120 steps=10000 RMS= 0.91900     Markov E=    -411.9435346     t=   712351.2
Qu     176922 E=     -411.5913624563 steps=  575 RMS= 0.64733E-03 Markov E=    -411.9435346     t=   712353.3
Qu     176923 E=     -405.7596883089 steps=  425 RMS= 0.69883E-03 Markov E=    -411.5913625     t=   712354.6
Qu     176924 E=     -401.0750912122 steps=  377 RMS= 0.94127E-03 Markov E=    -411.5913625     t=   712355.7
Qu     176925 E=     -380.1110577694 steps=  701 RMS= 0.74154E-03 Markov E=    -411.5913625     t=   712358.3
Qu     176926 E=     -411.5913736564 steps=  577 RMS= 0.90830E-03 Markov E=    -411.5913625     t=   712360.5
Qu     176927 E=     -393.9336379496 steps=  389 RMS= 0.94573E-03 Markov E=    -411.5913737     t=   712361.6
Qu     176928 E=     -384.8002853679 steps=  473 RMS= 0.70109E-03 Markov E=    -411.5913737     t=   712363.2
Qu     176929 E=     -405.3861521555 steps=  356 RMS= 0.95390E-03 Markov E=    -411.5913737     t=   712364.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176930  did not converge
Qu     176930 E=   428799.6519102908 steps= 9244 RMS= 0.65893E-02 Markov E=    -411.5913737     t=   712414.9
Qu     176931 E=     -392.0689582185 steps=  846 RMS= 0.78756E-03 Markov E=    -411.5913737     t=   712418.6
Qu     176932 E=     -402.7275461217 steps=  579 RMS= 0.79559E-03 Markov E=    -411.5913737     t=   712420.7
Qu     176933 E=     -402.2405071778 steps=  918 RMS= 0.65789E-03 Markov E=    -411.5913737     t=   712424.6
Qu     176934 E=     -408.6451399412 steps=  570 RMS= 0.89599E-03 Markov E=    -411.5913737     t=   712426.7
Qu     176935 E=     -411.9435268274 steps=  595 RMS= 0.81336E-03 Markov E=    -411.5913737     t=   712429.0
Qu     176936 E=     -403.1172976860 steps=  625 RMS= 0.81127E-03 Markov E=    -411.9435268     t=   712431.3
Qu     176937 E=     -409.9061813394 steps=  381 RMS= 0.95940E-03 Markov E=    -411.9435268     t=   712432.4
Qu     176938 E=     -384.6155258402 steps=  840 RMS= 0.49127E-03 Markov E=    -409.9061813     t=   712435.9
Qu     176939 E=     -383.3855019016 steps= 1013 RMS= 0.89337E-03 Markov E=    -409.9061813     t=   712440.2
Qu     176940 E=     -411.6587394159 steps=  805 RMS= 0.99009E-03 Markov E=    -409.9061813     t=   712443.5
Qu     176941 E=     -399.4823810056 steps=  927 RMS= 0.82457E-03 Markov E=    -411.6587394     t=   712447.4
Qu     176942 E=     -397.7304967553 steps=  797 RMS= 0.86483E-03 Markov E=    -411.6587394     t=   712450.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176943  did not converge
Qu     176943 E=   971339.1400236191 steps= 8146 RMS= 0.20530E-01 Markov E=    -411.6587394     t=   712495.4
Qu     176944 E=     -411.5913763210 steps=  603 RMS= 0.95674E-03 Markov E=    -411.6587394     t=   712497.7
Qu     176945 E=     -411.5913766489 steps=  477 RMS= 0.88207E-03 Markov E=    -411.6587394     t=   712499.3
Qu     176946 E=     -411.5913527564 steps=  470 RMS= 0.91727E-03 Markov E=    -411.5913766     t=   712500.8
Qu     176947 E=     -404.0831557782 steps=  716 RMS= 0.78435E-03 Markov E=    -411.5913528     t=   712503.6
Qu     176948 E=     -390.2537547265 steps=  616 RMS= 0.88326E-03 Markov E=    -411.5913528     t=   712505.9
Qu     176949 E=     -397.5223652768 steps=  428 RMS= 0.64968E-03 Markov E=    -411.5913528     t=   712507.3
Qu     176950 E=     -391.1349088753 steps=  584 RMS= 0.93156E-03 Markov E=    -411.5913528     t=   712509.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     176951 E=     -392.9840320570 steps=  516 RMS= 0.93941E-03 Markov E=    -411.5913528     t=   712511.2
Qu     176952 E=     -411.7311244643 steps=  737 RMS= 0.95793E-03 Markov E=    -411.5913528     t=   712514.1
Qu     176953 E=     -395.5763002771 steps=  783 RMS= 0.99877E-03 Markov E=    -411.7311245     t=   712517.1
Qu     176954 E=     -403.8575704536 steps=  509 RMS= 0.94085E-03 Markov E=    -411.7311245     t=   712518.9
Qu     176955 E=     -393.7551073264 steps=  682 RMS= 0.81644E-03 Markov E=    -411.7311245     t=   712521.5
Qu     176956 E=     -411.5913716197 steps=  343 RMS= 0.73792E-03 Markov E=    -411.7311245     t=   712522.5
Qu     176957 E=     -402.4148688844 steps=  716 RMS= 0.77744E-03 Markov E=    -411.7311245     t=   712525.4
Qu     176958 E=     -407.2837245910 steps=  655 RMS= 0.95640E-03 Markov E=    -411.7311245     t=   712527.9
Qu     176959 E=     -402.7143398794 steps=  508 RMS= 0.85128E-03 Markov E=    -411.7311245     t=   712529.6
Qu     176960 E=     -411.9435335302 steps=  525 RMS= 0.83382E-03 Markov E=    -411.7311245     t=   712531.4
Qu     176961 E=     -385.1555329367 steps=  491 RMS= 0.84637E-03 Markov E=    -411.9435335     t=   712533.0
WARNING - Quench  176962  did not converge
Qu     176962 E=   969204.4418907198 steps=10000 RMS= 0.80784     Markov E=    -411.9435335     t=   712587.2
Qu     176963 E=     -411.9454884734 steps=  378 RMS= 0.83894E-03 Markov E=    -411.9435335     t=   712588.3
Qu     176964 E=     -411.9440388289 steps=  638 RMS= 0.87878E-03 Markov E=    -411.9454885     t=   712590.7
Qu     176965 E=     -411.5913389410 steps=  656 RMS= 0.77199E-03 Markov E=    -411.9440388     t=   712593.3
Qu     176966 E=     -397.9705895794 steps=  586 RMS= 0.75371E-03 Markov E=    -411.9440388     t=   712595.5
Qu     176967 E=     -406.9537506635 steps=  772 RMS= 0.86472E-03 Markov E=    -411.9440388     t=   712598.5
Qu     176968 E=     -406.0403128867 steps=  606 RMS= 0.76813E-03 Markov E=    -411.9440388     t=   712600.8
Qu     176969 E=     -402.7702581452 steps=  879 RMS= 0.54361E-03 Markov E=    -411.9440388     t=   712604.4
Qu     176970 E=     -411.3233633988 steps=  733 RMS= 0.87153E-03 Markov E=    -411.9440388     t=   712607.3
Qu     176971 E=     -398.0020215720 steps=  562 RMS= 0.91065E-03 Markov E=    -411.3233634     t=   712609.3
Qu     176972 E=     -411.6464522408 steps=  754 RMS= 0.55861E-03 Markov E=    -411.3233634     t=   712612.4
Qu     176973 E=     -411.9110522205 steps=  622 RMS= 0.84540E-03 Markov E=    -411.6464522     t=   712614.7
Qu     176974 E=     -407.8354020676 steps=  340 RMS= 0.91822E-03 Markov E=    -411.9110522     t=   712615.7
Qu     176975 E=     -391.9747230760 steps=  892 RMS= 0.36101E-03 Markov E=    -411.9110522     t=   712619.5
Qu     176976 E=     -402.2124335211 steps=  866 RMS= 0.64812E-03 Markov E=    -411.9110522     t=   712623.1
Qu     176977 E=     -411.4435364690 steps=  633 RMS= 0.98493E-03 Markov E=    -411.9110522     t=   712625.6
Qu     176978 E=     -401.1047265761 steps=  392 RMS= 0.90874E-03 Markov E=    -411.4435365     t=   712626.7
Qu     176979 E=     -387.8138723178 steps=  811 RMS= 0.69038E-03 Markov E=    -411.4435365     t=   712630.1
Qu     176980 E=     -401.1047121902 steps=  385 RMS= 0.83558E-03 Markov E=    -411.4435365     t=   712631.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176981  did not converge
Qu     176981 E=  1455092.1287769150 steps= 7040 RMS= 0.27151E-01 Markov E=    -411.4435365     t=   712670.5
Qu     176982 E=     -411.8613034264 steps=  739 RMS= 0.88497E-03 Markov E=    -411.4435365     t=   712673.4
Qu     176983 E=     -411.9107701369 steps=  349 RMS= 0.97560E-03 Markov E=    -411.8613034     t=   712674.4
Qu     176984 E=     -408.8871084653 steps=  352 RMS= 0.82266E-03 Markov E=    -411.9107701     t=   712675.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176985  did not converge
Qu     176985 E=   419325.0689399313 steps= 6682 RMS= 0.73061E-02 Markov E=    -411.9107701     t=   712711.3
Qu     176986 E=     -411.9107889125 steps=  602 RMS= 0.98663E-03 Markov E=    -411.9107701     t=   712713.5
Qu     176987 E=     -411.9107948633 steps=  493 RMS= 0.67963E-03 Markov E=    -411.9107889     t=   712715.2
Qu     176988 E=     -401.3598143286 steps=  473 RMS= 0.80388E-03 Markov E=    -411.9107949     t=   712716.7
Qu     176989 E=     -398.1338580121 steps=  607 RMS= 0.85750E-03 Markov E=    -411.9107949     t=   712719.0
Qu     176990 E=     -406.4271817805 steps=  718 RMS= 0.99482E-03 Markov E=    -411.9107949     t=   712721.8
Qu     176991 E=     -411.9125074979 steps=  653 RMS= 0.90159E-03 Markov E=    -411.9107949     t=   712724.3
Qu     176992 E=     -411.9107904752 steps=  363 RMS= 0.94816E-03 Markov E=    -411.9125075     t=   712725.4
Qu     176993 E=     -411.9117790420 steps=  425 RMS= 0.91431E-03 Markov E=    -411.9107905     t=   712726.7
Qu     176994 E=     -402.9222772362 steps=  558 RMS= 0.82824E-03 Markov E=    -411.9117790     t=   712728.7
Qu     176995 E=     -402.8539732249 steps=  718 RMS= 0.85120E-03 Markov E=    -411.9117790     t=   712731.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  176996  did not converge
Qu     176996 E=  1033961.7322055860 steps= 9492 RMS= 0.98792E-02 Markov E=    -411.9117790     t=   712783.4
Qu     176997 E=     -411.9107821323 steps=  374 RMS= 0.89071E-03 Markov E=    -411.9117790     t=   712784.5
Qu     176998 E=     -386.9675602561 steps=  660 RMS= 0.86607E-03 Markov E=    -411.9107821     t=   712787.1
Qu     176999 E=     -411.9107963564 steps=  395 RMS= 0.82394E-03 Markov E=    -411.9107821     t=   712788.3
Qu     177000 E=     -405.8324396578 steps=  737 RMS= 0.99113E-03 Markov E=    -411.9107964     t=   712791.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     177001 E=     -382.9172238258 steps=  465 RMS= 0.87750E-03 Markov E=    -411.9107964     t=   712792.8
Qu     177002 E=     -381.5645377159 steps=  587 RMS= 0.88866E-03 Markov E=    -411.9107964     t=   712795.0
Qu     177003 E=     -402.7903950990 steps=  695 RMS= 0.86761E-03 Markov E=    -411.9107964     t=   712797.8
Qu     177004 E=     -407.3593238249 steps=  490 RMS= 0.87004E-03 Markov E=    -411.9107964     t=   712799.4
Qu     177005 E=     -402.6946929297 steps=  908 RMS= 0.97050E-03 Markov E=    -411.9107964     t=   712803.2
Qu     177006 E=     -400.1209382374 steps=  379 RMS= 0.93296E-03 Markov E=    -411.9107964     t=   712804.3
Qu     177007 E=     -411.9107939420 steps=  611 RMS= 0.93038E-03 Markov E=    -411.9107964     t=   712806.6
Qu     177008 E=     -391.3737006833 steps=  743 RMS= 0.92839E-03 Markov E=    -411.9107939     t=   712809.5
Qu     177009 E=     -393.4629634445 steps=  717 RMS= 0.76747E-03 Markov E=    -411.9107939     t=   712812.4
WARNING - Quench  177010  did not converge
Qu     177010 E=  1019784.6809639790 steps=10000 RMS=  2.5659     Markov E=    -411.9107939     t=   712865.8
Qu     177011 E=     -406.2232076695 steps=  498 RMS= 0.88794E-03 Markov E=    -411.9107939     t=   712867.5
Qu     177012 E=     -403.4788570563 steps=  488 RMS= 0.89967E-03 Markov E=    -411.9107939     t=   712869.2
Qu     177013 E=     -395.3648760278 steps=  753 RMS= 0.93605E-03 Markov E=    -411.9107939     t=   712872.2
WARNING - Quench  177014  did not converge
Qu     177014 E=   971434.5442289024 steps=10000 RMS=  1.5489     Markov E=    -411.9107939     t=   712926.9
Qu     177015 E=     -411.9107841917 steps=  329 RMS= 0.99216E-03 Markov E=    -411.9107939     t=   712927.8
Qu     177016 E=     -403.4788416951 steps=  352 RMS= 0.93764E-03 Markov E=    -411.9107842     t=   712928.8
Qu     177017 E=     -392.8055847373 steps=  662 RMS= 0.88480E-03 Markov E=    -411.9107842     t=   712931.4
Qu     177018 E=     -393.6304979003 steps=  746 RMS= 0.75057E-03 Markov E=    -411.9107842     t=   712934.4
Qu     177019 E=     -382.6782934452 steps=  626 RMS= 0.89259E-03 Markov E=    -411.9107842     t=   712936.7
Qu     177020 E=     -411.9107890858 steps=  358 RMS= 0.98087E-03 Markov E=    -411.9107842     t=   712937.7
Qu     177021 E=     -392.6226629666 steps=  835 RMS= 0.92667E-03 Markov E=    -411.9107891     t=   712941.2
Qu     177022 E=     -389.8480462363 steps=  789 RMS= 0.95903E-03 Markov E=    -411.9107891     t=   712944.3
Qu     177023 E=     -399.3623629772 steps=  518 RMS= 0.87659E-03 Markov E=    -411.9107891     t=   712946.1
Qu     177024 E=     -405.9379381235 steps=  482 RMS= 0.96755E-03 Markov E=    -411.9107891     t=   712947.7
Qu     177025 E=     -408.8871200233 steps=  376 RMS= 0.97600E-03 Markov E=    -411.9107891     t=   712948.8
Qu     177026 E=     -405.9379216843 steps=  352 RMS= 0.92608E-03 Markov E=    -411.9107891     t=   712949.8
Qu     177027 E=     -398.2516480567 steps=  442 RMS= 0.87265E-03 Markov E=    -411.9107891     t=   712951.2
Qu     177028 E=     -402.2954182195 steps=  773 RMS= 0.98473E-03 Markov E=    -411.9107891     t=   712954.4
Qu     177029 E=     -411.5093982051 steps=  678 RMS= 0.83824E-03 Markov E=    -411.9107891     t=   712957.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177030  did not converge
Qu     177030 E=   407366.0085480228 steps= 4574 RMS= 0.13619E-01 Markov E=    -411.5093982     t=   712981.9
Qu     177031 E=     -384.3074615771 steps=  638 RMS= 0.94202E-03 Markov E=    -411.5093982     t=   712984.4
Qu     177032 E=     -411.4435273032 steps=  361 RMS= 0.99941E-03 Markov E=    -411.5093982     t=   712985.4
Qu     177033 E=     4586.7332375926 steps=  500 RMS= 0.93669E-03 Markov E=    -411.4435273     t=   712987.1
Qu     177034 E=     -402.4532676155 steps=  739 RMS= 0.67727E-03 Markov E=    -411.4435273     t=   712990.1
Qu     177035 E=     -405.5241477540 steps=  503 RMS= 0.95235E-03 Markov E=    -411.4435273     t=   712991.8
Qu     177036 E=     -396.9049324141 steps=  670 RMS= 0.79339E-03 Markov E=    -411.4435273     t=   712994.4
Qu     177037 E=     -411.4435413991 steps=  648 RMS= 0.94575E-03 Markov E=    -411.4435273     t=   712996.8
Qu     177038 E=     -411.4435491519 steps=  536 RMS= 0.89649E-03 Markov E=    -411.4435414     t=   712998.7
WARNING - Quench  177039  did not converge
Qu     177039 E=   996050.1243205864 steps=10000 RMS=  1.8076     Markov E=    -411.4435492     t=   713053.2
Qu     177040 E=     -400.0711372735 steps=  729 RMS= 0.92103E-03 Markov E=    -411.4435492     t=   713056.1
Qu     177041 E=     -397.8022591430 steps= 1009 RMS= 0.80969E-03 Markov E=    -411.4435492     t=   713060.6
Qu     177042 E=     -405.5241354227 steps=  363 RMS= 0.93486E-03 Markov E=    -411.4435492     t=   713061.6
Qu     177043 E=     -407.5377120556 steps=  565 RMS= 0.98368E-03 Markov E=    -411.4435492     t=   713063.7
Qu     177044 E=     -411.4435446106 steps=  637 RMS= 0.81508E-03 Markov E=    -411.4435492     t=   713066.2
Qu     177045 E=     -411.4435374045 steps=  498 RMS= 0.98495E-03 Markov E=    -411.4435446     t=   713067.9
Qu     177046 E=     -402.2666935987 steps=  600 RMS= 0.88055E-03 Markov E=    -411.4435374     t=   713070.1
Qu     177047 E=     -411.4435483837 steps=  341 RMS= 0.93166E-03 Markov E=    -411.4435374     t=   713071.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177048  did not converge
Qu     177048 E=  1740582.3733636940 steps= 8904 RMS= 0.27902E-01 Markov E=    -411.4435484     t=   713121.3
Qu     177049 E=     -412.9517542126 steps=  671 RMS= 0.88594E-03 Markov E=    -411.4435484     t=   713123.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177050  did not converge
Qu     177050 E=   969199.6804157388 steps= 8294 RMS= 0.58454E-01 Markov E=    -412.9517542     t=   713169.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     177051 E=     -412.9434354653 steps=  316 RMS= 0.93970E-03 Markov E=    -412.9517542     t=   713169.8
Qu     177052 E=     -404.1570524144 steps=  422 RMS= 0.79775E-03 Markov E=    -412.9434355     t=   713171.1
Qu     177053 E=     -412.9454559749 steps=  715 RMS= 0.74474E-03 Markov E=    -412.9434355     t=   713174.0
Qu     177054 E=     -398.6021096252 steps=  857 RMS= 0.62209E-03 Markov E=    -412.9454560     t=   713177.6
Qu     177055 E=     -403.6867416154 steps= 1037 RMS= 0.76932E-03 Markov E=    -412.9454560     t=   713182.2
Qu     177056 E=     -412.9434425456 steps=  597 RMS= 0.84595E-03 Markov E=    -412.9454560     t=   713184.5
Qu     177057 E=     -397.4662214367 steps=  959 RMS= 0.39822E-03 Markov E=    -412.9434425     t=   713188.5
Qu     177058 E=     -397.1649646415 steps=  790 RMS= 0.83767E-03 Markov E=    -412.9434425     t=   713191.7
Qu     177059 E=     -412.9434217731 steps=  372 RMS= 0.78649E-03 Markov E=    -412.9434425     t=   713192.8
Qu     177060 E=     -412.9444107323 steps=  785 RMS= 0.79641E-03 Markov E=    -412.9434218     t=   713196.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177061  did not converge
Qu     177061 E=     -399.8339990574 steps=  979 RMS= 0.71893E-01 Markov E=    -412.9444107     t=   713200.4
Qu     177062 E=     -412.4767215399 steps=  697 RMS= 0.73872E-03 Markov E=    -412.9444107     t=   713203.2
Qu     177063 E=     -410.1593818039 steps=  700 RMS= 0.74804E-03 Markov E=    -412.4767215     t=   713206.0
Qu     177064 E=     -402.1396925830 steps=  358 RMS= 0.72712E-03 Markov E=    -412.4767215     t=   713207.0
WARNING - Quench  177065  did not converge
Qu     177065 E=   969199.0671055894 steps=10000 RMS=  5.9084     Markov E=    -412.4767215     t=   713261.3
Qu     177066 E=     -412.9434295044 steps=  802 RMS= 0.86022E-03 Markov E=    -412.4767215     t=   713264.6
Qu     177067 E=     -412.4767035240 steps=  400 RMS= 0.99172E-03 Markov E=    -412.9434295     t=   713265.9
Qu     177068 E=     -412.4767148283 steps=  568 RMS= 0.88701E-03 Markov E=    -412.4767035     t=   713268.0
Qu     177069 E=     -386.7190161178 steps=  788 RMS= 0.81776E-03 Markov E=    -412.4767148     t=   713271.1
Qu     177070 E=     -397.7543866888 steps=  528 RMS= 0.91541E-03 Markov E=    -412.4767148     t=   713273.0
Qu     177071 E=     -394.8499296781 steps=  998 RMS= 0.85834E-03 Markov E=    -412.4767148     t=   713277.4
Qu     177072 E=     -403.4788315156 steps=  544 RMS= 0.98763E-03 Markov E=    -412.4767148     t=   713279.4
Qu     177073 E=     -412.4766765923 steps=  349 RMS= 0.87501E-03 Markov E=    -412.4767148     t=   713280.4
Qu     177074 E=     -403.7287793773 steps=  821 RMS= 0.85789E-03 Markov E=    -412.4766766     t=   713283.7
WARNING - Quench  177075  did not converge
Qu     177075 E=  1063060.2728594440 steps=10000 RMS=  1.5974     Markov E=    -412.4766766     t=   713337.9
Qu     177076 E=     -412.4767163939 steps=  697 RMS= 0.79960E-03 Markov E=    -412.4766766     t=   713340.6
Qu     177077 E=     -412.4767143817 steps=  604 RMS= 0.48099E-03 Markov E=    -412.4767164     t=   713342.9
Qu     177078 E=     -403.6867435436 steps=  474 RMS= 0.85322E-03 Markov E=    -412.4767144     t=   713344.4
Qu     177079 E=     -388.5923689406 steps=  883 RMS= 0.82850E-03 Markov E=    -412.4767144     t=   713348.1
Qu     177080 E=     -412.9454327845 steps=  657 RMS= 0.99854E-03 Markov E=    -412.4767144     t=   713350.6
Qu     177081 E=     -412.9434402978 steps=  646 RMS= 0.85102E-03 Markov E=    -412.9454328     t=   713353.1
Qu     177082 E=     -406.8694439334 steps=  767 RMS= 0.91440E-03 Markov E=    -412.9434403     t=   713356.3
Qu     177083 E=     -401.7999405424 steps=  702 RMS= 0.86588E-03 Markov E=    -412.9434403     t=   713359.0
Qu     177084 E=     -400.3730803396 steps=  523 RMS= 0.88860E-03 Markov E=    -412.9434403     t=   713360.9
Qu     177085 E=     -412.9434533243 steps=  681 RMS= 0.68397E-03 Markov E=    -412.9434403     t=   713363.5
Qu     177086 E=     -403.4160434214 steps=  515 RMS= 0.99963E-03 Markov E=    -412.9434533     t=   713365.3
Qu     177087 E=     -407.4902850901 steps=  656 RMS= 0.89119E-03 Markov E=    -412.9434533     t=   713367.8
Qu     177088 E=     -404.5956456379 steps=  576 RMS= 0.95548E-03 Markov E=    -412.9434533     t=   713369.9
Qu     177089 E=     -405.4735218048 steps=  451 RMS= 0.91776E-03 Markov E=    -412.9434533     t=   713371.3
Qu     177090 E=     -409.4169161437 steps=  781 RMS= 0.84669E-03 Markov E=    -412.9434533     t=   713374.6
Qu     177091 E=     -408.9848102070 steps=  537 RMS= 0.99570E-03 Markov E=    -409.4169161     t=   713376.5
Qu     177092 E=     -412.3151754638 steps=  673 RMS= 0.60236E-03 Markov E=    -408.9848102     t=   713379.1
Qu     177093 E=     -412.3146273956 steps=  400 RMS= 0.96510E-03 Markov E=    -412.3151755     t=   713380.3
Qu     177094 E=     -412.3146418823 steps=  746 RMS= 0.68467E-03 Markov E=    -412.3146274     t=   713383.4
Qu     177095 E=     -412.3146028371 steps=  386 RMS= 0.96309E-03 Markov E=    -412.3146419     t=   713384.5
Qu     177096 E=     -412.3146258344 steps=  558 RMS= 0.89759E-03 Markov E=    -412.3146028     t=   713386.6
Qu     177097 E=     -412.3146329926 steps=  385 RMS= 0.85299E-03 Markov E=    -412.3146258     t=   713387.7
Qu     177098 E=     -412.3145918836 steps=  714 RMS= 0.81451E-03 Markov E=    -412.3146330     t=   713390.6
Qu     177099 E=     -393.1086135716 steps=  738 RMS= 0.99032E-03 Markov E=    -412.3145919     t=   713393.5
Qu     177100 E=     -398.3695847518 steps=  545 RMS= 0.82329E-03 Markov E=    -412.3145919     t=   713395.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     177101 E=     -412.3146386159 steps=  617 RMS= 0.95827E-03 Markov E=    -412.3145919     t=   713397.9
Qu     177102 E=     -412.4211014874 steps=  683 RMS= 0.95947E-03 Markov E=    -412.3146386     t=   713400.5
Qu     177103 E=     -412.3213028983 steps=  741 RMS= 0.92356E-03 Markov E=    -412.4211015     t=   713403.5
Qu     177104 E=     -397.1112036241 steps=  571 RMS= 0.92112E-03 Markov E=    -412.3213029     t=   713405.6
WARNING - Quench  177105  did not converge
Qu     177105 E=   912821.6356056486 steps=10000 RMS= 0.31534     Markov E=    -412.3213029     t=   713460.9
Qu     177106 E=     -410.7388690388 steps=  718 RMS= 0.92014E-03 Markov E=    -412.3213029     t=   713463.8
Qu     177107 E=     -412.3146398890 steps=  638 RMS= 0.90636E-03 Markov E=    -412.3213029     t=   713466.3
Qu     177108 E=     -412.3146386356 steps=  518 RMS= 0.97158E-03 Markov E=    -412.3146399     t=   713468.1
Qu     177109 E=     -412.3146287319 steps=  474 RMS= 0.95872E-03 Markov E=    -412.3146386     t=   713469.7
WARNING - Quench  177110  did not converge
Qu     177110 E= 13492413.7528166200 steps=10000 RMS=  35.546     Markov E=    -412.3146287     t=   713525.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177111  did not converge
Qu     177111 E=  1975591.2162600220 steps= 6142 RMS= 0.55310E-01 Markov E=    -412.3146287     t=   713558.1
Qu     177112 E=     -383.5513559015 steps=  881 RMS= 0.62622E-03 Markov E=    -412.3146287     t=   713561.8
Qu     177113 E=     -412.3135707787 steps=  498 RMS= 0.87525E-03 Markov E=    -412.3146287     t=   713563.5
Qu     177114 E=     -396.0111833746 steps=  522 RMS= 0.94599E-03 Markov E=    -412.3135708     t=   713565.3
Qu     177115 E=     -397.1558836177 steps=  580 RMS= 0.95391E-03 Markov E=    -412.3135708     t=   713567.3
Qu     177116 E=     -392.5692696035 steps=  674 RMS= 0.59219E-03 Markov E=    -412.3135708     t=   713569.9
Qu     177117 E=     -383.1748684536 steps=  552 RMS= 0.86866E-03 Markov E=    -412.3135708     t=   713571.9
Qu     177118 E=     -412.3135772432 steps=  491 RMS= 0.85189E-03 Markov E=    -412.3135708     t=   713573.6
Qu     177119 E=     -403.1169512812 steps=  570 RMS= 0.99003E-03 Markov E=    -412.3135772     t=   713575.7
Qu     177120 E=     -406.0074610428 steps=  394 RMS= 0.96637E-03 Markov E=    -412.3135772     t=   713576.9
Qu     177121 E=     -394.4920925794 steps=  597 RMS= 0.99473E-03 Markov E=    -412.3135772     t=   713579.1
Qu     177122 E=     -411.8555364448 steps=  660 RMS= 0.90942E-03 Markov E=    -412.3135772     t=   713581.6
WARNING - Quench  177123  did not converge
Qu     177123 E=  1455094.3522319780 steps=10000 RMS=  2.0418     Markov E=    -411.8555364     t=   713636.7
Qu     177124 E=     -405.5953706328 steps=  545 RMS= 0.95190E-03 Markov E=    -411.8555364     t=   713638.7
Qu     177125 E=     -411.8552206683 steps=  693 RMS= 0.80149E-03 Markov E=    -411.8555364     t=   713641.4
Qu     177126 E=     -411.8490979592 steps=  320 RMS= 0.97103E-03 Markov E=    -411.8552207     t=   713642.3
WARNING - Quench  177127  did not converge
Qu     177127 E=  1014854.7641372980 steps=10000 RMS= 0.42915E-01 Markov E=    -411.8490980     t=   713698.0
Qu     177128 E=     3265.0342783999 steps=  688 RMS= 0.95131E-03 Markov E=    -411.8490980     t=   713700.7
Qu     177129 E=     -411.8552179319 steps=  490 RMS= 0.94688E-03 Markov E=    -411.8490980     t=   713702.4
Qu     177130 E=     -391.4376412045 steps=  480 RMS= 0.99127E-03 Markov E=    -411.8552179     t=   713703.9
Qu     177131 E=     -411.8508102338 steps=  882 RMS= 0.93628E-03 Markov E=    -411.8552179     t=   713707.7
Qu     177132 E=     -391.6497923203 steps=  731 RMS= 0.97407E-03 Markov E=    -411.8508102     t=   713710.6
Qu     177133 E=     -411.8552200039 steps=  480 RMS= 0.73399E-03 Markov E=    -411.8508102     t=   713712.2
Qu     177134 E=     -392.6362744506 steps=  620 RMS= 0.99821E-03 Markov E=    -411.8552200     t=   713714.5
Qu     177135 E=     -411.8506380824 steps=  790 RMS= 0.92253E-03 Markov E=    -411.8552200     t=   713717.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177136  did not converge
Qu     177136 E=   912825.4922812902 steps= 7071 RMS= 0.19856E-01 Markov E=    -411.8506381     t=   713756.6
Qu     177137 E=     -396.8597506203 steps= 1038 RMS= 0.78249E-03 Markov E=    -411.8506381     t=   713761.1
Qu     177138 E=     -411.8552105064 steps=  345 RMS= 0.90490E-03 Markov E=    -411.8506381     t=   713762.1
Qu     177139 E=     -412.1212357387 steps=  781 RMS= 0.61247E-03 Markov E=    -411.8552105     t=   713765.1
Qu     177140 E=     -411.8505355702 steps=  606 RMS= 0.82913E-03 Markov E=    -412.1212357     t=   713767.4
Qu     177141 E=     -404.6283968889 steps=  392 RMS= 0.99827E-03 Markov E=    -411.8505356     t=   713768.6
Qu     177142 E=     -403.1169493624 steps=  527 RMS= 0.78839E-03 Markov E=    -411.8505356     t=   713770.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177143  did not converge
Qu     177143 E=   426668.5875666888 steps= 5244 RMS= 0.95151E-02 Markov E=    -411.8505356     t=   713798.6
Qu     177144 E=     -403.0745319349 steps=  472 RMS= 0.86132E-03 Markov E=    -411.8505356     t=   713800.1
Qu     177145 E=     -405.5953313415 steps=  367 RMS= 0.99410E-03 Markov E=    -411.8505356     t=   713801.2
Qu     177146 E=     -397.2084879282 steps=  771 RMS= 0.56729E-03 Markov E=    -411.8505356     t=   713804.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177147  did not converge
Qu     177147 E=   912825.3421442624 steps= 9125 RMS= 0.32147E-01 Markov E=    -411.8505356     t=   713855.3
Qu     177148 E=     -411.8551909128 steps=  352 RMS= 0.95100E-03 Markov E=    -411.8505356     t=   713856.3
Qu     177149 E=     -411.8552171388 steps=  471 RMS= 0.97655E-03 Markov E=    -411.8551909     t=   713857.9
Qu     177150 E=     -405.0653076839 steps=  320 RMS= 0.94064E-03 Markov E=    -411.8552171     t=   713858.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     177151 E=     -402.6463080735 steps=  604 RMS= 0.79455E-03 Markov E=    -411.8552171     t=   713861.0
Qu     177152 E=     -403.1169577824 steps=  728 RMS= 0.74848E-03 Markov E=    -411.8552171     t=   713864.0
Qu     177153 E=     -402.6463073500 steps=  535 RMS= 0.87323E-03 Markov E=    -411.8552171     t=   713865.9
Qu     177154 E=     -402.6463150300 steps=  496 RMS= 0.83706E-03 Markov E=    -411.8552171     t=   713867.6
Qu     177155 E=     -397.4405982216 steps=  418 RMS= 0.97204E-03 Markov E=    -411.8552171     t=   713868.8
Qu     177156 E=     -412.3135757966 steps=  607 RMS= 0.87968E-03 Markov E=    -411.8552171     t=   713871.1
Qu     177157 E=     -412.3135789000 steps=  336 RMS= 0.91325E-03 Markov E=    -412.3135758     t=   713872.1
Qu     177158 E=     -390.1011382596 steps=  566 RMS= 0.90145E-03 Markov E=    -412.3135789     t=   713874.2
Qu     177159 E=     -412.3135939862 steps=  867 RMS= 0.96800E-03 Markov E=    -412.3135789     t=   713877.9
Qu     177160 E=     -406.0074647087 steps=  417 RMS= 0.74067E-03 Markov E=    -412.3135940     t=   713879.2
Qu     177161 E=     -412.3146343697 steps=  788 RMS= 0.94134E-03 Markov E=    -412.3135940     t=   713882.5
Qu     177162 E=     -394.6684008711 steps=  642 RMS= 0.84912E-03 Markov E=    -412.3146344     t=   713884.9
Qu     177163 E=     -412.3151345239 steps=  355 RMS= 0.94163E-03 Markov E=    -412.3146344     t=   713885.9
Qu     177164 E=     -403.1169177742 steps=  440 RMS= 0.98209E-03 Markov E=    -412.3151345     t=   713887.3
WARNING - Quench  177165  did not converge
Qu     177165 E=   912843.8536570063 steps=10000 RMS= 0.10906     Markov E=    -412.3151345     t=   713941.3
Qu     177166 E=     -412.3146314166 steps=  499 RMS= 0.89341E-03 Markov E=    -412.3151345     t=   713943.0
Qu     177167 E=     -397.1559405725 steps=  893 RMS= 0.85503E-03 Markov E=    -412.3146314     t=   713946.7
Qu     177168 E=     -392.4855302783 steps=  631 RMS= 0.70199E-03 Markov E=    -412.3146314     t=   713949.1
Qu     177169 E=     -402.6462975308 steps=  486 RMS= 0.86565E-03 Markov E=    -412.3146314     t=   713950.7
Qu     177170 E=     -403.8651067133 steps=  590 RMS= 0.93634E-03 Markov E=    -412.3146314     t=   713952.9
Qu     177171 E=     -412.3146276542 steps=  390 RMS= 0.94230E-03 Markov E=    -412.3146314     t=   713954.0
Qu     177172 E=     -384.0715945168 steps=  805 RMS= 0.79942E-03 Markov E=    -412.3146277     t=   713957.3
Qu     177173 E=     -401.5662736929 steps=  896 RMS= 0.85735E-03 Markov E=    -412.3146277     t=   713960.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177174  did not converge
Qu     177174 E=  1454352.4586751160 steps= 8374 RMS= 0.37875E-01 Markov E=    -412.3146277     t=   714008.1
Qu     177175 E=     -412.3151604542 steps=  629 RMS= 0.67615E-03 Markov E=    -412.3146277     t=   714010.5
Qu     177176 E=     -403.1169603179 steps=  554 RMS= 0.96212E-03 Markov E=    -412.3151605     t=   714012.5
Qu     177177 E=     -406.0074607949 steps=  485 RMS= 0.88425E-03 Markov E=    -412.3151605     t=   714014.2
Qu     177178 E=     -403.1169484689 steps=  478 RMS= 0.74141E-03 Markov E=    -412.3151605     t=   714015.7
Qu     177179 E=     -408.6067114117 steps=  669 RMS= 0.91549E-03 Markov E=    -412.3151605     t=   714018.3
Qu     177180 E=     -403.3697025183 steps=  465 RMS= 0.97997E-03 Markov E=    -412.3151605     t=   714019.8
Qu     177181 E=     -400.9391889967 steps=  517 RMS= 0.97090E-03 Markov E=    -412.3151605     t=   714021.6
Qu     177182 E=     -403.1169534957 steps=  624 RMS= 0.79140E-03 Markov E=    -412.3151605     t=   714024.0
Qu     177183 E=     -412.3151548227 steps=  702 RMS= 0.93100E-03 Markov E=    -412.3151605     t=   714026.8
Qu     177184 E=     -397.1440633352 steps=  838 RMS= 0.75595E-03 Markov E=    -412.3151548     t=   714030.4
Qu     177185 E=     -381.4556167063 steps=  890 RMS= 0.59654E-03 Markov E=    -412.3151548     t=   714034.0
WARNING - Quench  177186  did not converge
Qu     177186 E=  1046643.7791864860 steps=10000 RMS= 0.40774E-01 Markov E=    -412.3151548     t=   714089.1
Qu     177187 E=     -378.4798469388 steps=  573 RMS= 0.86296E-03 Markov E=    -412.3151548     t=   714091.3
Qu     177188 E=     -394.6683474384 steps=  852 RMS= 0.68483E-03 Markov E=    -412.3151548     t=   714094.8
Qu     177189 E=     -403.1523667024 steps=  928 RMS= 0.77473E-03 Markov E=    -412.3151548     t=   714098.8
WARNING - Quench  177190  did not converge
Qu     177190 E=   969202.9164928187 steps=10000 RMS=  7.8845     Markov E=    -412.3151548     t=   714152.8
Qu     177191 E=     -402.6463225597 steps= 1446 RMS= 0.51084E-03 Markov E=    -412.3151548     t=   714159.5
Qu     177192 E=     -412.3135847496 steps=  348 RMS= 0.88941E-03 Markov E=    -412.3151548     t=   714160.5
Qu     177193 E=   146588.8726334412 steps= 4217 RMS= 0.91125E-03 Markov E=    -412.3135847     t=   714183.1
Qu     177194 E=     -412.3145042808 steps=  614 RMS= 0.92241E-03 Markov E=    -412.3135847     t=   714185.4
Qu     177195 E=     -408.9726806216 steps=  794 RMS= 0.88660E-03 Markov E=    -412.3145043     t=   714188.8
Qu     177196 E=     -412.3135731229 steps=  393 RMS= 0.94505E-03 Markov E=    -412.3145043     t=   714190.0
Qu     177197 E=     -399.7362035984 steps=  523 RMS= 0.92333E-03 Markov E=    -412.3135731     t=   714191.9
Qu     177198 E=     -412.3146421684 steps=  512 RMS= 0.93742E-03 Markov E=    -412.3135731     t=   714193.7
Qu     177199 E=     -391.4348629021 steps=  719 RMS= 0.73002E-03 Markov E=    -412.3146422     t=   714196.6
Qu     177200 E=     -391.9679554836 steps=  586 RMS= 0.63025E-03 Markov E=    -412.3146422     t=   714198.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     177201 E=     -386.3660102276 steps=  819 RMS= 0.79038E-03 Markov E=    -412.3146422     t=   714202.3
Qu     177202 E=     -412.3135829649 steps=  725 RMS= 0.85906E-03 Markov E=    -412.3146422     t=   714205.3
Qu     177203 E=     -403.1168947662 steps=  752 RMS= 0.71870E-03 Markov E=    -412.3135830     t=   714208.4
Qu     177204 E=     -403.2821645725 steps=  329 RMS= 0.99747E-03 Markov E=    -412.3135830     t=   714209.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177205  did not converge
Qu     177205 E=   971338.2164645939 steps= 6054 RMS= 0.15831E-01 Markov E=    -412.3135830     t=   714242.6
Qu     177206 E=     -412.3146146356 steps=  744 RMS= 0.59837E-03 Markov E=    -412.3135830     t=   714245.7
Qu     177207 E=     -373.9263267509 steps=  655 RMS= 0.95584E-03 Markov E=    -412.3146146     t=   714248.2
Qu     177208 E=     -406.0074066054 steps=  405 RMS= 0.87727E-03 Markov E=    -412.3146146     t=   714249.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177209  did not converge
Qu     177209 E=     -401.7487345544 steps=  990 RMS=  1.0636     Markov E=    -412.3146146     t=   714253.7
Qu     177210 E=     -403.3701642091 steps=  714 RMS= 0.99606E-03 Markov E=    -412.3146146     t=   714256.6
Qu     177211 E=     -411.8491324112 steps=  444 RMS= 0.82658E-03 Markov E=    -412.3146146     t=   714258.0
Qu     177212 E=     -412.3135837578 steps=  617 RMS= 0.97665E-03 Markov E=    -412.3146146     t=   714260.4
Qu     177213 E=     -412.3135647333 steps=  329 RMS= 0.86489E-03 Markov E=    -412.3135838     t=   714261.3
Qu     177214 E=     -403.1304700680 steps=  703 RMS= 0.88625E-03 Markov E=    -412.3135647     t=   714264.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177215  did not converge
Qu     177215 E=  1006091.2512197430 steps= 8633 RMS= 0.16714E-01 Markov E=    -412.3135647     t=   714311.6
Qu     177216 E=     -409.0071277440 steps=  385 RMS= 0.88978E-03 Markov E=    -412.3135647     t=   714312.7
Qu     177217 E=     -394.6836644268 steps=  788 RMS= 0.84129E-03 Markov E=    -412.3135647     t=   714316.0
Qu     177218 E=     -408.9848058903 steps=  810 RMS= 0.94326E-03 Markov E=    -412.3135647     t=   714319.4
Qu     177219 E=     -406.0074662738 steps=  567 RMS= 0.92351E-03 Markov E=    -412.3135647     t=   714321.5
Qu     177220 E=     -406.0074351266 steps=  360 RMS= 0.95871E-03 Markov E=    -412.3135647     t=   714322.5
Qu     177221 E=     -412.4957371162 steps=  950 RMS= 0.89381E-03 Markov E=    -412.3135647     t=   714326.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177222  did not converge
Qu     177222 E=     -391.8086648964 steps=  992 RMS= 0.56081E-01 Markov E=    -412.4957371     t=   714331.0
Qu     177223 E=     -412.3138492297 steps=  585 RMS= 0.89380E-03 Markov E=    -412.4957371     t=   714333.2
Qu     177224 E=     -402.6463218910 steps= 1163 RMS= 0.59925E-03 Markov E=    -412.3138492     t=   714338.3
Qu     177225 E=     -412.3146063645 steps=  635 RMS= 0.86625E-03 Markov E=    -412.3138492     t=   714340.8
Qu     177226 E=     -399.6093174794 steps=  464 RMS= 0.93986E-03 Markov E=    -412.3146064     t=   714342.2
Qu     177227 E=     -412.3146385556 steps=  594 RMS= 0.73491E-03 Markov E=    -412.3146064     t=   714344.5
Qu     177228 E=     -397.8442834925 steps=  516 RMS= 0.89863E-03 Markov E=    -412.3146386     t=   714346.3
Qu     177229 E=     -385.1302467642 steps=  697 RMS= 0.67343E-03 Markov E=    -412.3146386     t=   714349.0
Qu     177230 E=     -406.0074515224 steps=  390 RMS= 0.73274E-03 Markov E=    -412.3146386     t=   714350.2
Qu     177231 E=     -401.5929722661 steps=  807 RMS= 0.66391E-03 Markov E=    -412.3146386     t=   714353.6
Qu     177232 E=     -396.6266712711 steps=  547 RMS= 0.96561E-03 Markov E=    -412.3146386     t=   714355.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177233  did not converge
Qu     177233 E=   401478.4275297414 steps= 8467 RMS= 0.10912E-01 Markov E=    -412.3146386     t=   714401.9
Qu     177234 E=     -401.4114366071 steps=  895 RMS= 0.86307E-03 Markov E=    -412.3146386     t=   714405.9
Qu     177235 E=     -412.3135781492 steps=  393 RMS= 0.91333E-03 Markov E=    -412.3146386     t=   714407.0
Qu     177236 E=     -406.0074578061 steps=  523 RMS= 0.82971E-03 Markov E=    -412.3135781     t=   714408.9
Qu     177237 E=     -406.1234286827 steps=  622 RMS= 0.72831E-03 Markov E=    -412.3135781     t=   714411.3
Qu     177238 E=     -395.4733371793 steps=  967 RMS= 0.87510E-03 Markov E=    -412.3135781     t=   714415.6
Qu     177239 E=     -402.8401943489 steps=  735 RMS= 0.99427E-03 Markov E=    -412.3135781     t=   714418.6
Qu     177240 E=     -393.9710315108 steps=  811 RMS= 0.67507E-03 Markov E=    -412.3135781     t=   714422.0
Qu     177241 E=     -412.3175214597 steps=  815 RMS= 0.56229E-03 Markov E=    -412.3135781     t=   714425.4
Qu     177242 E=     -376.9664373065 steps=  527 RMS= 0.80835E-03 Markov E=    -412.3175215     t=   714427.3
Qu     177243 E=     -405.5953561641 steps=  603 RMS= 0.99061E-03 Markov E=    -412.3175215     t=   714429.5
Qu     177244 E=     -401.6135427383 steps=  524 RMS= 0.95973E-03 Markov E=    -412.3175215     t=   714431.4
Qu     177245 E=     -395.4474460422 steps=  474 RMS= 0.97408E-03 Markov E=    -412.3175215     t=   714433.0
Qu     177246 E=     -412.3146330328 steps=  439 RMS= 0.85270E-03 Markov E=    -412.3175215     t=   714434.4
Qu     177247 E=     -385.4606341020 steps=  607 RMS= 0.98777E-03 Markov E=    -412.3146330     t=   714436.6
Qu     177248 E=     -397.1440785977 steps=  463 RMS= 0.69615E-03 Markov E=    -412.3146330     t=   714438.1
Qu     177249 E=     -406.0074526619 steps=  464 RMS= 0.86621E-03 Markov E=    -412.3146330     t=   714439.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177250  did not converge
Qu     177250 E=     -388.6774466598 steps=  988 RMS= 0.12774     Markov E=    -412.3146330     t=   714443.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     177251 E=     -409.1922475971 steps=  552 RMS= 0.79255E-03 Markov E=    -412.3146330     t=   714445.8
Qu     177252 E=     -395.9408993183 steps=  643 RMS= 0.90279E-03 Markov E=    -412.3146330     t=   714448.3
Qu     177253 E=     3264.7208057977 steps=  786 RMS= 0.89426E-03 Markov E=    -412.3146330     t=   714451.6
Qu     177254 E=     -402.6463134415 steps=  470 RMS= 0.83472E-03 Markov E=    -412.3146330     t=   714453.1
Qu     177255 E=     -405.5953624251 steps=  615 RMS= 0.68612E-03 Markov E=    -412.3146330     t=   714455.4
Qu     177256 E=     -412.3146281982 steps=  306 RMS= 0.91042E-03 Markov E=    -412.3146330     t=   714456.3
Qu     177257 E=     -397.8101119319 steps=  723 RMS= 0.85369E-03 Markov E=    -412.3146282     t=   714459.2
Qu     177258 E=     -411.9558752012 steps=  869 RMS= 0.94309E-03 Markov E=    -412.3146282     t=   714462.8
Qu     177259 E=     -407.0108664788 steps=  519 RMS= 0.64153E-03 Markov E=    -412.3146282     t=   714464.6
Qu     177260 E=     -392.5521068152 steps=  752 RMS= 0.73302E-03 Markov E=    -412.3146282     t=   714467.7
Qu     177261 E=     -403.1110107151 steps=  766 RMS= 0.81285E-03 Markov E=    -412.3146282     t=   714470.8
Qu     177262 E=     -403.1169462031 steps=  484 RMS= 0.95626E-03 Markov E=    -412.3146282     t=   714472.4
Qu     177263 E=     -412.3145496997 steps=  369 RMS= 0.94631E-03 Markov E=    -412.3146282     t=   714473.5
Qu     177264 E=     -402.6462904607 steps=  637 RMS= 0.86652E-03 Markov E=    -412.3145497     t=   714476.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177265  did not converge
Qu     177265 E=   558254.1201211865 steps= 8519 RMS= 0.72729E-02 Markov E=    -412.3145497     t=   714523.5
Qu     177266 E=     -397.3537184835 steps=  516 RMS= 0.86049E-03 Markov E=    -412.3145497     t=   714525.2
Qu     177267 E=     -412.3146388923 steps=  419 RMS= 0.95655E-03 Markov E=    -412.3145497     t=   714526.5
WARNING - Quench  177268  did not converge
Qu     177268 E=   912826.8492940752 steps=10000 RMS= 0.28598     Markov E=    -412.3146389     t=   714583.0
Qu     177269 E=     -387.5941758600 steps=  593 RMS= 0.96519E-03 Markov E=    -412.3146389     t=   714585.1
Qu     177270 E=     -412.3146327961 steps=  511 RMS= 0.96604E-03 Markov E=    -412.3146389     t=   714586.9
Qu     177271 E=     -391.6208595545 steps=  954 RMS= 0.63291E-03 Markov E=    -412.3146328     t=   714591.1
Qu     177272 E=     -407.4812609910 steps=  358 RMS= 0.86466E-03 Markov E=    -412.3146328     t=   714592.2
Qu     177273 E=     -409.4499294933 steps=  379 RMS= 0.98564E-03 Markov E=    -412.3146328     t=   714593.3
Qu     177274 E=     -403.5635849622 steps=  842 RMS= 0.94797E-03 Markov E=    -412.3146328     t=   714596.8
Qu     177275 E=     -408.6066955424 steps=  756 RMS= 0.90639E-03 Markov E=    -412.3146328     t=   714600.0
Qu     177276 E=     -412.3146335328 steps=  671 RMS= 0.90685E-03 Markov E=    -412.3146328     t=   714602.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177277  did not converge
Qu     177277 E=   426664.4987339063 steps= 8073 RMS= 0.37351E-02 Markov E=    -412.3146335     t=   714646.6
Qu     177278 E=     -392.9695052039 steps=  426 RMS= 0.97619E-03 Markov E=    -412.3146335     t=   714648.1
Qu     177279 E=     -399.5970454519 steps=  976 RMS= 0.82103E-03 Markov E=    -412.3146335     t=   714652.3
Qu     177280 E=     -403.1169441086 steps=  492 RMS= 0.96493E-03 Markov E=    -412.3146335     t=   714653.9
Qu     177281 E=     -402.6554639822 steps=  855 RMS= 0.47916E-03 Markov E=    -412.3146335     t=   714657.6
Qu     177282 E=     -397.1440428448 steps=  699 RMS= 0.86051E-03 Markov E=    -412.3146335     t=   714660.4
Qu     177283 E=     -403.1169452893 steps=  677 RMS= 0.64851E-03 Markov E=    -412.3146335     t=   714663.1
Qu     177284 E=     -382.2294258524 steps=  629 RMS= 0.68741E-03 Markov E=    -412.3146335     t=   714665.5
Qu     177285 E=     -387.8437299221 steps=  599 RMS= 0.73430E-03 Markov E=    -412.3146335     t=   714667.7
Qu     177286 E=     -393.3409981480 steps=  487 RMS= 0.87219E-03 Markov E=    -412.3146335     t=   714669.4
Qu     177287 E=     -370.3636476252 steps=  686 RMS= 0.81861E-03 Markov E=    -412.3146335     t=   714672.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177288  did not converge
Qu     177288 E=   407366.7069146570 steps= 6979 RMS= 0.10587E-01 Markov E=    -412.3146335     t=   714710.9
Qu     177289 E=     -406.0120589442 steps=  423 RMS= 0.88056E-03 Markov E=    -412.3146335     t=   714712.2
Qu     177290 E=     -401.9450807678 steps=  862 RMS= 0.78333E-03 Markov E=    -412.3146335     t=   714715.9
Qu     177291 E=   148531.1001097668 steps= 7082 RMS= 0.89638E-03 Markov E=    -412.3146335     t=   714753.7
Qu     177292 E=     -395.9811578675 steps=  945 RMS= 0.99419E-03 Markov E=    -412.3146335     t=   714757.8
Qu     177293 E=     -412.3135626339 steps=  386 RMS= 0.85989E-03 Markov E=    -412.3146335     t=   714758.9
Qu     177294 E=     -397.6204680429 steps=  517 RMS= 0.94683E-03 Markov E=    -412.3135626     t=   714760.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177295  did not converge
Qu     177295 E=   971343.6055916540 steps= 8707 RMS= 0.17689E-01 Markov E=    -412.3135626     t=   714810.2
Qu     177296 E=     -407.4812710245 steps=  412 RMS= 0.99474E-03 Markov E=    -412.3135626     t=   714811.5
Qu     177297 E=     -405.5783774916 steps=  911 RMS= 0.54950E-03 Markov E=    -412.3135626     t=   714815.6
Qu     177298 E=     -403.1170150589 steps=  760 RMS= 0.51478E-03 Markov E=    -412.3135626     t=   714818.8
Qu     177299 E=     -398.1428016024 steps=  727 RMS= 0.77141E-03 Markov E=    -412.3135626     t=   714821.7
Qu     177300 E=     -412.3160451826 steps=  676 RMS= 0.81983E-03 Markov E=    -412.3135626     t=   714824.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     177301 E=     -411.8552134120 steps=  720 RMS= 0.83144E-03 Markov E=    -412.3160452     t=   714827.4
Qu     177302 E=     -407.0086992676 steps=  326 RMS= 0.96638E-03 Markov E=    -411.8552134     t=   714828.3
Qu     177303 E=     -411.8552154558 steps=  621 RMS= 0.85935E-03 Markov E=    -411.8552134     t=   714830.7
Qu     177304 E=     -374.5287528827 steps=  651 RMS= 0.89776E-03 Markov E=    -411.8552155     t=   714833.3
Qu     177305 E=     -411.8491360532 steps=  361 RMS= 0.70114E-03 Markov E=    -411.8552155     t=   714834.3
Qu     177306 E=     -411.8552136483 steps=  667 RMS= 0.99192E-03 Markov E=    -411.8491361     t=   714837.0
Qu     177307 E=     -411.8552241259 steps=  518 RMS= 0.99342E-03 Markov E=    -411.8552136     t=   714838.8
Qu     177308 E=     -402.6463146800 steps=  597 RMS= 0.98601E-03 Markov E=    -411.8552241     t=   714841.0
Qu     177309 E=     -411.8552178970 steps=  323 RMS= 0.89614E-03 Markov E=    -411.8552241     t=   714841.9
Qu     177310 E=     -403.2021153619 steps=  884 RMS= 0.89001E-03 Markov E=    -411.8552179     t=   714845.5
Qu     177311 E=     -404.1345395039 steps=  643 RMS= 0.83045E-03 Markov E=    -411.8552179     t=   714848.0
Qu     177312 E=     -405.5953589892 steps=  456 RMS= 0.84519E-03 Markov E=    -411.8552179     t=   714849.4
Qu     177313 E=     -411.3080747020 steps=  500 RMS= 0.86466E-03 Markov E=    -411.8552179     t=   714851.2
Qu     177314 E=     -411.3080791408 steps=  482 RMS= 0.89487E-03 Markov E=    -411.3080747     t=   714852.8
Qu     177315 E=     -400.3804575290 steps=  459 RMS= 0.99234E-03 Markov E=    -411.3080791     t=   714854.3
Qu     177316 E=     -402.8826429103 steps=  473 RMS= 0.90406E-03 Markov E=    -411.3080791     t=   714855.9
Qu     177317 E=     -390.5583623294 steps=  795 RMS= 0.81514E-03 Markov E=    -411.3080791     t=   714859.2
Qu     177318 E=     -411.3080403921 steps=  323 RMS= 0.94346E-03 Markov E=    -411.3080791     t=   714860.1
Qu     177319 E=     -411.3080557167 steps=  396 RMS= 0.95495E-03 Markov E=    -411.3080404     t=   714861.3
Qu     177320 E=     -411.3080694771 steps=  597 RMS= 0.94328E-03 Markov E=    -411.3080557     t=   714863.6
Qu     177321 E=     -411.3080844868 steps=  488 RMS= 0.92129E-03 Markov E=    -411.3080695     t=   714865.3
Qu     177322 E=     -404.8928288046 steps=  406 RMS= 0.83006E-03 Markov E=    -411.3080845     t=   714866.5
Qu     177323 E=     -411.7698183759 steps=  625 RMS= 0.81117E-03 Markov E=    -411.3080845     t=   714868.9
WARNING - Quench  177324  did not converge
Qu     177324 E=   912835.5676254457 steps=10000 RMS=  3.2728     Markov E=    -411.7698184     t=   714922.5
Qu     177325 E=     -402.8826313826 steps=  483 RMS= 0.87350E-03 Markov E=    -411.7698184     t=   714924.0
Qu     177326 E=     -402.8821184685 steps=  505 RMS= 0.97071E-03 Markov E=    -411.7698184     t=   714925.7
Qu     177327 E=     -403.0312393359 steps=  837 RMS= 0.88095E-03 Markov E=    -411.7698184     t=   714929.1
Qu     177328 E=     -409.0996662201 steps=  566 RMS= 0.74746E-03 Markov E=    -411.7698184     t=   714931.2
Qu     177329 E=     -411.3080443934 steps=  648 RMS= 0.93983E-03 Markov E=    -411.7698184     t=   714933.8
Qu     177330 E=     -411.3080675549 steps=  432 RMS= 0.87498E-03 Markov E=    -411.3080444     t=   714935.1
Qu     177331 E=     -394.7188767219 steps=  815 RMS= 0.64021E-03 Markov E=    -411.3080676     t=   714938.4
Qu     177332 E=     -411.3083193123 steps=  472 RMS= 0.93607E-03 Markov E=    -411.3080676     t=   714940.0
Qu     177333 E=     -385.0862266472 steps=  761 RMS= 0.88156E-03 Markov E=    -411.3083193     t=   714943.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177334  did not converge
Qu     177334 E=     -411.2549575994 steps=  984 RMS= 0.55393E-01 Markov E=    -411.3083193     t=   714947.6
WARNING - Quench  177335  did not converge
Qu     177335 E=   968953.6263165304 steps=10000 RMS=  1.1109     Markov E=    -411.2549576     t=   715003.9
Qu     177336 E=     -411.3102122160 steps=  564 RMS= 0.96505E-03 Markov E=    -411.2549576     t=   715006.0
Qu     177337 E=     -403.4274603486 steps=  598 RMS= 0.72815E-03 Markov E=    -411.3102122     t=   715008.3
Qu     177338 E=     -407.3764210404 steps=  321 RMS= 0.91718E-03 Markov E=    -411.3102122     t=   715009.2
Qu     177339 E=     -393.0516176568 steps=  516 RMS= 0.95180E-03 Markov E=    -411.3102122     t=   715011.0
WARNING - Quench  177340  did not converge
Qu     177340 E=   971338.0485407687 steps=10000 RMS=  1.6120     Markov E=    -411.3102122     t=   715065.3
Qu     177341 E=     -411.7700902382 steps=  829 RMS= 0.93664E-03 Markov E=    -411.3102122     t=   715068.8
Qu     177342 E=     -411.3094829069 steps=  732 RMS= 0.86667E-03 Markov E=    -411.7700902     t=   715071.8
Qu     177343 E=     -404.8928058080 steps=  389 RMS= 0.96475E-03 Markov E=    -411.3094829     t=   715072.9
Qu     177344 E=     -411.2862099516 steps=  767 RMS= 0.88047E-03 Markov E=    -411.3094829     t=   715076.1
Qu     177345 E=     -399.4063572877 steps=  535 RMS= 0.95783E-03 Markov E=    -411.2862100     t=   715078.0
Qu     177346 E=     -411.3080585585 steps=  524 RMS= 0.93138E-03 Markov E=    -411.2862100     t=   715079.9
Qu     177347 E=     -403.4304034055 steps=  518 RMS= 0.95228E-03 Markov E=    -411.3080586     t=   715081.7
Qu     177348 E=     -402.4153260334 steps=  547 RMS= 0.98259E-03 Markov E=    -411.3080586     t=   715083.6
Qu     177349 E=     -411.7698124554 steps=  660 RMS= 0.70512E-03 Markov E=    -411.3080586     t=   715086.2
Qu     177350 E=     -398.5981390623 steps=  606 RMS= 0.92884E-03 Markov E=    -411.7698125     t=   715088.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     177351 E=     -391.7787870160 steps=  506 RMS= 0.96599E-03 Markov E=    -411.7698125     t=   715090.3
Qu     177352 E=     -402.5964851283 steps=  540 RMS= 0.97937E-03 Markov E=    -411.7698125     t=   715092.1
Qu     177353 E=     -397.3947458439 steps=  556 RMS= 0.97595E-03 Markov E=    -411.7698125     t=   715094.1
Qu     177354 E=     -411.7698205926 steps=  488 RMS= 0.94524E-03 Markov E=    -411.7698125     t=   715095.8
Qu     177355 E=     -411.7697934297 steps=  304 RMS= 0.93106E-03 Markov E=    -411.7698206     t=   715096.6
Qu     177356 E=     -402.8826535364 steps=  621 RMS= 0.81877E-03 Markov E=    -411.7697934     t=   715098.9
Qu     177357 E=     -411.3081226988 steps=  923 RMS= 0.85737E-03 Markov E=    -411.7697934     t=   715102.9
Qu     177358 E=     -411.3080799616 steps=  548 RMS= 0.94510E-03 Markov E=    -411.3081227     t=   715104.9
Qu     177359 E=     -411.3080843872 steps=  699 RMS= 0.81223E-03 Markov E=    -411.3080800     t=   715107.7
Qu     177360 E=     -381.1830250552 steps=  878 RMS= 0.94765E-03 Markov E=    -411.3080844     t=   715111.5
Qu     177361 E=     -411.3080808701 steps=  615 RMS= 0.93018E-03 Markov E=    -411.3080844     t=   715113.9
Qu     177362 E=     -411.7770784267 steps=  727 RMS= 0.69536E-03 Markov E=    -411.3080809     t=   715116.9
Qu     177363 E=     -411.7697983649 steps=  667 RMS= 0.86231E-03 Markov E=    -411.7770784     t=   715119.5
Qu     177364 E=     -411.7698310870 steps=  566 RMS= 0.87340E-03 Markov E=    -411.7697984     t=   715121.6
Qu     177365 E=     -411.7698186242 steps=  347 RMS= 0.97955E-03 Markov E=    -411.7698311     t=   715122.6
Qu     177366 E=     -398.8046088178 steps=  806 RMS= 0.79293E-03 Markov E=    -411.7698186     t=   715125.9
Qu     177367 E=     -411.7698295316 steps=  755 RMS= 0.90093E-03 Markov E=    -411.7698186     t=   715129.0
Qu     177368 E=     -402.4153352303 steps=  819 RMS= 0.55146E-03 Markov E=    -411.7698295     t=   715132.5
Qu     177369 E=     -399.1466171450 steps=  718 RMS= 0.77412E-03 Markov E=    -411.7698295     t=   715135.3
Qu     177370 E=     -390.0385898665 steps=  699 RMS= 0.65810E-03 Markov E=    -411.7698295     t=   715138.1
Qu     177371 E=     -403.7275459590 steps=  323 RMS= 0.92958E-03 Markov E=    -411.7698295     t=   715139.0
Qu     177372 E=     -395.0413652309 steps=  900 RMS= 0.96909E-03 Markov E=    -411.7698295     t=   715142.8
WARNING - Quench  177373  did not converge
Qu     177373 E= 13359335.2343705100 steps=10000 RMS=  65.150     Markov E=    -411.7698295     t=   715198.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177374  did not converge
Qu     177374 E=  1644849.6270393400 steps= 6086 RMS= 0.37656E-01 Markov E=    -411.7698295     t=   715232.1
Qu     177375 E=     -400.3712302096 steps=  865 RMS= 0.75489E-03 Markov E=    -411.7698295     t=   715235.8
Qu     177376 E=     -411.3080045873 steps=  773 RMS= 0.88105E-03 Markov E=    -411.7698295     t=   715239.0
Qu     177377 E=     -402.4180638144 steps=  647 RMS= 0.95103E-03 Markov E=    -411.7698295     t=   715241.5
Qu     177378 E=     -411.7698143046 steps=  634 RMS= 0.88141E-03 Markov E=    -411.7698295     t=   715244.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177379  did not converge
Qu     177379 E=   912825.8749509577 steps= 7764 RMS= 0.22081E-01 Markov E=    -411.7698143     t=   715287.4
Qu     177380 E=     -407.8489759280 steps=  346 RMS= 0.97650E-03 Markov E=    -411.7698143     t=   715288.4
Qu     177381 E=     -411.7698077172 steps=  405 RMS= 0.86710E-03 Markov E=    -411.7698143     t=   715289.6
Qu     177382 E=     -399.2279387133 steps=  601 RMS= 0.89728E-03 Markov E=    -411.7698077     t=   715291.8
Qu     177383 E=     -402.8825479689 steps=  607 RMS= 0.85437E-03 Markov E=    -411.7698077     t=   715294.1
Qu     177384 E=     -411.7697922019 steps=  750 RMS= 0.97444E-03 Markov E=    -411.7698077     t=   715297.1
Qu     177385 E=     -383.9448450790 steps= 1094 RMS= 0.88401E-03 Markov E=    -411.7697922     t=   715302.0
Qu     177386 E=     2089.6095633897 steps=  996 RMS= 0.58844E-03 Markov E=    -411.7697922     t=   715306.3
Qu     177387 E=     -407.3552355395 steps=  927 RMS= 0.76731E-03 Markov E=    -411.7697922     t=   715310.2
Qu     177388 E=     -411.7698049890 steps=  605 RMS= 0.96283E-03 Markov E=    -411.7697922     t=   715312.5
WARNING - Quench  177389  did not converge
Qu     177389 E=   405169.5584423686 steps=10000 RMS= 0.29331     Markov E=    -411.7698050     t=   715366.5
Qu     177390 E=     -402.8804718294 steps=  723 RMS= 0.85011E-03 Markov E=    -411.7698050     t=   715369.4
Qu     177391 E=     -402.8276297209 steps=  435 RMS= 0.92320E-03 Markov E=    -411.7698050     t=   715370.7
Qu     177392 E=     -406.2921780786 steps=  782 RMS= 0.59807E-03 Markov E=    -411.7698050     t=   715373.9
Qu     177393 E=     -402.4153246676 steps=  763 RMS= 0.54073E-03 Markov E=    -411.7698050     t=   715377.1
Qu     177394 E=     -411.7700617433 steps=  691 RMS= 0.94052E-03 Markov E=    -411.7698050     t=   715379.7
Qu     177395 E=     -402.2221743053 steps=  828 RMS= 0.65474E-03 Markov E=    -411.7700617     t=   715383.2
Qu     177396 E=     -411.7698273167 steps=  880 RMS= 0.86628E-03 Markov E=    -411.7700617     t=   715387.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177397  did not converge
Qu     177397 E=   426665.1283636229 steps= 6602 RMS= 0.14881E-01 Markov E=    -411.7698273     t=   715422.2
Qu     177398 E=     -411.7700890536 steps=  671 RMS= 0.91729E-03 Markov E=    -411.7698273     t=   715424.9
Qu     177399 E=     -402.0398715992 steps=  492 RMS= 0.94395E-03 Markov E=    -411.7700891     t=   715426.5
Qu     177400 E=     -411.7697899818 steps=  386 RMS= 0.79065E-03 Markov E=    -411.7700891     t=   715427.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     177401 E=     -411.7698163824 steps=  506 RMS= 0.89689E-03 Markov E=    -411.7697900     t=   715429.5
Qu     177402 E=     -407.3764550983 steps=  531 RMS= 0.91027E-03 Markov E=    -411.7698164     t=   715431.4
Qu     177403 E=     -408.2113861123 steps=  316 RMS= 0.97887E-03 Markov E=    -407.3764551     t=   715432.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177404  did not converge
Qu     177404 E=     -388.7544961828 steps=  990 RMS= 0.19938E-02 Markov E=    -408.2113861     t=   715436.6
Qu     177405 E=     -411.8949196696 steps=  710 RMS= 0.84264E-03 Markov E=    -408.2113861     t=   715439.5
Qu     177406 E=     -405.7352899598 steps=  378 RMS= 0.86141E-03 Markov E=    -411.8949197     t=   715440.6
Qu     177407 E=     -411.8949160482 steps=  318 RMS= 0.99899E-03 Markov E=    -411.8949197     t=   715441.5
Qu     177408 E=     -408.4562616511 steps=  929 RMS= 0.91223E-03 Markov E=    -411.8949160     t=   715445.3
Qu     177409 E=     -411.8949346160 steps=  530 RMS= 0.92428E-03 Markov E=    -411.8949160     t=   715447.2
Qu     177410 E=     -380.7154201530 steps=  844 RMS= 0.91198E-03 Markov E=    -411.8949346     t=   715450.7
Qu     177411 E=     -394.7746409561 steps=  837 RMS= 0.79916E-03 Markov E=    -411.8949346     t=   715454.1
Qu     177412 E=     -411.8949091530 steps=  343 RMS= 0.90741E-03 Markov E=    -411.8949346     t=   715455.1
Qu     177413 E=     -387.7087119576 steps=  931 RMS= 0.77120E-03 Markov E=    -411.8949092     t=   715459.0
Qu     177414 E=     -394.1980707857 steps=  529 RMS= 0.93999E-03 Markov E=    -411.8949092     t=   715460.9
Qu     177415 E=     -411.8949220049 steps=  348 RMS= 0.77423E-03 Markov E=    -411.8949092     t=   715461.9
Qu     177416 E=     -403.8616832960 steps=  735 RMS= 0.80670E-03 Markov E=    -411.8949220     t=   715464.9
Qu     177417 E=     -396.9137621078 steps=  716 RMS= 0.94654E-03 Markov E=    -403.8616833     t=   715467.7
Qu     177418 E=     -397.0358481091 steps=  559 RMS= 0.92119E-03 Markov E=    -403.8616833     t=   715469.7
Qu     177419 E=     -403.8616854757 steps=  372 RMS= 0.67576E-03 Markov E=    -403.8616833     t=   715470.8
Qu     177420 E=     -403.8662593673 steps=  542 RMS= 0.98492E-03 Markov E=    -403.8616855     t=   715472.7
Qu     177421 E=     -402.2593638515 steps=  765 RMS= 0.89020E-03 Markov E=    -403.8662594     t=   715475.9
Qu     177422 E=     -403.4075767969 steps=  557 RMS= 0.95377E-03 Markov E=    -403.8662594     t=   715477.9
Qu     177423 E=     -392.4089693094 steps=  565 RMS= 0.76942E-03 Markov E=    -403.4075768     t=   715479.9
Qu     177424 E=     -411.8949314999 steps=  640 RMS= 0.96053E-03 Markov E=    -403.4075768     t=   715482.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177425  did not converge
Qu     177425 E=  6568733.3950151150 steps= 5173 RMS= 0.15153     Markov E=    -411.8949315     t=   715510.6
Qu     177426 E=     -385.5682443151 steps=  788 RMS= 0.52400E-03 Markov E=    -411.8949315     t=   715513.9
Qu     177427 E=     -408.6411746016 steps=  303 RMS= 0.81421E-03 Markov E=    -411.8949315     t=   715514.7
Qu     177428 E=     -402.8294425400 steps=  751 RMS= 0.85401E-03 Markov E=    -411.8949315     t=   715517.7
Qu     177429 E=     -411.8984428712 steps=  661 RMS= 0.62992E-03 Markov E=    -411.8949315     t=   715520.2
Qu     177430 E=     -393.9873151935 steps=  654 RMS= 0.97623E-03 Markov E=    -411.8984429     t=   715522.8
Qu     177431 E=     -402.4906357775 steps=  668 RMS= 0.70726E-03 Markov E=    -411.8984429     t=   715525.4
Qu     177432 E=     -411.8949231910 steps=  344 RMS= 0.76452E-03 Markov E=    -411.8984429     t=   715526.4
Qu     177433 E=     -411.8948954076 steps=  311 RMS= 0.81543E-03 Markov E=    -411.8949232     t=   715527.2
Qu     177434 E=     -411.8964537395 steps=  774 RMS= 0.70754E-03 Markov E=    -411.8948954     t=   715530.4
Qu     177435 E=     -401.9665718657 steps=  835 RMS= 0.74404E-03 Markov E=    -411.8964537     t=   715533.8
Qu     177436 E=     -379.1106463424 steps=  470 RMS= 0.86314E-03 Markov E=    -411.8964537     t=   715535.3
Qu     177437 E=     -400.6021191008 steps=  712 RMS= 0.94567E-03 Markov E=    -411.8964537     t=   715538.2
Qu     177438 E=     2105.2326715265 steps=  884 RMS= 0.79075E-03 Markov E=    -411.8964537     t=   715541.9
Qu     177439 E=     -405.7353052044 steps=  396 RMS= 0.92488E-03 Markov E=    -411.8964537     t=   715543.1
Qu     177440 E=     -399.7072025360 steps=  738 RMS= 0.78573E-03 Markov E=    -411.8964537     t=   715546.1
Qu     177441 E=     -402.1749372132 steps=  959 RMS= 0.91245E-03 Markov E=    -411.8964537     t=   715550.3
Qu     177442 E=     -411.8949259492 steps=  482 RMS= 0.92892E-03 Markov E=    -411.8964537     t=   715551.9
Qu     177443 E=     -393.4580761974 steps=  620 RMS= 0.97765E-03 Markov E=    -411.8949259     t=   715554.3
Qu     177444 E=     -411.8949242357 steps=  369 RMS= 0.97946E-03 Markov E=    -411.8949259     t=   715555.4
Qu     177445 E=     -411.8949360553 steps=  693 RMS= 0.65994E-03 Markov E=    -411.8949242     t=   715558.1
Qu     177446 E=     -411.8949135825 steps=  327 RMS= 0.99263E-03 Markov E=    -411.8949361     t=   715559.0
Qu     177447 E=     -411.8949390614 steps=  577 RMS= 0.91532E-03 Markov E=    -411.8949136     t=   715561.2
Qu     177448 E=     -412.0083044112 steps=  785 RMS= 0.82936E-03 Markov E=    -411.8949391     t=   715564.4
Qu     177449 E=     -379.7387229332 steps=  679 RMS= 0.74695E-03 Markov E=    -412.0083044     t=   715567.0
Qu     177450 E=     -411.8949153433 steps=  690 RMS= 0.87309E-03 Markov E=    -412.0083044     t=   715569.7
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     177451 E=     -408.1366961849 steps=  827 RMS= 0.76675E-03 Markov E=    -411.8949153     t=   715573.2
Qu     177452 E=     -408.6412422634 steps=  352 RMS= 0.76605E-03 Markov E=    -411.8949153     t=   715574.2
Qu     177453 E=     -411.4315405373 steps=  479 RMS= 0.94220E-03 Markov E=    -411.8949153     t=   715575.8
Qu     177454 E=     -385.1845416094 steps=  552 RMS= 0.65283E-03 Markov E=    -411.8949153     t=   715577.7
Qu     177455 E=     -396.4968372327 steps=  985 RMS= 0.46475E-03 Markov E=    -411.8949153     t=   715581.9
Qu     177456 E=     -389.1017488424 steps=  560 RMS= 0.96682E-03 Markov E=    -411.8949153     t=   715583.9
Qu     177457 E=     -405.7353188372 steps=  427 RMS= 0.67765E-03 Markov E=    -411.8949153     t=   715585.2
Qu     177458 E=     -388.3129548091 steps=  571 RMS= 0.96590E-03 Markov E=    -411.8949153     t=   715587.3
Qu     177459 E=     -403.8664870560 steps=  427 RMS= 0.97127E-03 Markov E=    -411.8949153     t=   715588.7
Qu     177460 E=     -411.8949357897 steps=  519 RMS= 0.96586E-03 Markov E=    -411.8949153     t=   715590.5
Qu     177461 E=     -411.8949267640 steps=  542 RMS= 0.89987E-03 Markov E=    -411.8949358     t=   715592.4
Qu     177462 E=     -411.8949065439 steps=  584 RMS= 0.96020E-03 Markov E=    -411.8949268     t=   715594.6
Qu     177463 E=     -377.6777446554 steps=  819 RMS= 0.57018E-03 Markov E=    -411.8949065     t=   715598.0
Qu     177464 E=     -403.8616857804 steps=  461 RMS= 0.95388E-03 Markov E=    -411.8949065     t=   715599.5
Qu     177465 E=     -393.3423423031 steps=  652 RMS= 0.66769E-03 Markov E=    -411.8949065     t=   715602.0
Qu     177466 E=     -390.4711404432 steps=  750 RMS= 0.70890E-03 Markov E=    -411.8949065     t=   715605.0
Qu     177467 E=     -402.7172235205 steps=  628 RMS= 0.96830E-03 Markov E=    -411.8949065     t=   715607.4
Qu     177468 E=     -398.0501255268 steps=  889 RMS= 0.98470E-03 Markov E=    -411.8949065     t=   715611.2
Qu     177469 E=     -395.1429341341 steps=  597 RMS= 0.91327E-03 Markov E=    -411.8949065     t=   715613.3
Qu     177470 E=     -411.8964412264 steps=  754 RMS= 0.80143E-03 Markov E=    -411.8949065     t=   715616.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177471  did not converge
Qu     177471 E=   606392.2153161139 steps= 7255 RMS= 0.12344E-01 Markov E=    -411.8964412     t=   715656.1
Qu     177472 E=     -411.8949263971 steps=  366 RMS= 0.93869E-03 Markov E=    -411.8964412     t=   715657.2
Qu     177473 E=     -405.7358311866 steps=  490 RMS= 0.62828E-03 Markov E=    -411.8949264     t=   715658.8
Qu     177474 E=     -411.8949382157 steps=  465 RMS= 0.97643E-03 Markov E=    -411.8949264     t=   715660.3
Qu     177475 E=     -408.6412098550 steps=  337 RMS= 0.76226E-03 Markov E=    -411.8949382     t=   715661.3
Qu     177476 E=     -397.8677366133 steps=  691 RMS= 0.82391E-03 Markov E=    -411.8949382     t=   715664.0
Qu     177477 E=     -403.6940100383 steps=  608 RMS= 0.98296E-03 Markov E=    -411.8949382     t=   715666.3
Qu     177478 E=     -411.8949370572 steps=  769 RMS= 0.97145E-03 Markov E=    -411.8949382     t=   715669.5
Qu     177479 E=     -402.3618652504 steps= 1118 RMS= 0.96934E-03 Markov E=    -411.8949371     t=   715674.4
Qu     177480 E=     -411.8971663790 steps=  728 RMS= 0.99344E-03 Markov E=    -411.8949371     t=   715677.4
Qu     177481 E=     -406.4230626921 steps=  758 RMS= 0.85182E-03 Markov E=    -411.8971664     t=   715680.4
Qu     177482 E=     -393.9562328117 steps=  778 RMS= 0.88286E-03 Markov E=    -411.8971664     t=   715683.6
WARNING - Quench  177483  did not converge
Qu     177483 E=  1006106.4548161040 steps=10000 RMS= 0.98092     Markov E=    -411.8971664     t=   715736.6
Qu     177484 E=     -411.8949394301 steps=  356 RMS= 0.77102E-03 Markov E=    -411.8971664     t=   715737.6
Qu     177485 E=     -399.4063656046 steps=  672 RMS= 0.83781E-03 Markov E=    -411.8949394     t=   715740.3
Qu     177486 E=     -407.0502172407 steps=  302 RMS= 0.97681E-03 Markov E=    -411.8949394     t=   715741.1
Qu     177487 E=     -411.8949283248 steps=  349 RMS= 0.82175E-03 Markov E=    -411.8949394     t=   715742.1
Qu     177488 E=     -408.3488705306 steps=  330 RMS= 0.94003E-03 Markov E=    -411.8949283     t=   715743.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177489  did not converge
Qu     177489 E=   426666.4348336414 steps= 4212 RMS= 0.25608E-02 Markov E=    -411.8949283     t=   715766.1
Qu     177490 E=     -411.8949191836 steps=  535 RMS= 0.99728E-03 Markov E=    -411.8949283     t=   715768.0
Qu     177491 E=     -411.4315390359 steps=  523 RMS= 0.87106E-03 Markov E=    -411.8949192     t=   715769.9
Qu     177492 E=     -402.2415791196 steps=  813 RMS= 0.74600E-03 Markov E=    -411.4315390     t=   715773.3
Qu     177493 E=     -393.5055981730 steps=  871 RMS= 0.67750E-03 Markov E=    -411.4315390     t=   715777.0
WARNING - Quench  177494  did not converge
Qu     177494 E=  1070594.6036146400 steps=10000 RMS=  1.4584     Markov E=    -411.4315390     t=   715830.0
Qu     177495 E=     -396.0903191787 steps=  811 RMS= 0.96557E-03 Markov E=    -411.4315390     t=   715833.4
Qu     177496 E=     -402.2555300744 steps=  939 RMS= 0.99988E-03 Markov E=    -411.4315390     t=   715837.4
Qu     177497 E=     -411.4315531885 steps=  435 RMS= 0.77045E-03 Markov E=    -411.4315390     t=   715838.8
Qu     177498 E=     -398.5908727243 steps=  656 RMS= 0.69543E-03 Markov E=    -411.4315532     t=   715841.3
Qu     177499 E=     -411.4315480260 steps=  415 RMS= 0.97207E-03 Markov E=    -411.4315532     t=   715842.6
Qu     177500 E=     -393.4007999502 steps=  551 RMS= 0.94303E-03 Markov E=    -411.4315480     t=   715844.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     177501 E=     -389.9317768453 steps=  783 RMS= 0.75949E-03 Markov E=    -411.4315480     t=   715847.9
Qu     177502 E=     -408.2114321282 steps=  472 RMS= 0.99414E-03 Markov E=    -411.4315480     t=   715849.5
Qu     177503 E=     -402.6719505556 steps=  726 RMS= 0.90470E-03 Markov E=    -411.4315480     t=   715852.4
Qu     177504 E=     -401.1052352345 steps=  424 RMS= 0.97430E-03 Markov E=    -411.4315480     t=   715853.7
Qu     177505 E=     -392.7818438587 steps=  630 RMS= 0.74085E-03 Markov E=    -411.4315480     t=   715856.1
Qu     177506 E=     -411.4315484836 steps=  337 RMS= 0.88233E-03 Markov E=    -411.4315480     t=   715857.1
Qu     177507 E=     -402.2527431978 steps=  694 RMS= 0.88203E-03 Markov E=    -411.4315485     t=   715859.8
Qu     177508 E=     -411.4315499080 steps=  630 RMS= 0.88505E-03 Markov E=    -411.4315485     t=   715862.3
Qu     177509 E=     -391.0878744376 steps=  671 RMS= 0.59934E-03 Markov E=    -411.4315499     t=   715864.9
Qu     177510 E=     -411.4315398915 steps=  430 RMS= 0.99779E-03 Markov E=    -411.4315499     t=   715866.2
Qu     177511 E=     2090.5119697295 steps=  838 RMS= 0.70541E-03 Markov E=    -411.4315399     t=   715869.8
Qu     177512 E=     -406.9096190913 steps=  463 RMS= 0.87445E-03 Markov E=    -411.4315399     t=   715871.3
Qu     177513 E=     -411.4315556615 steps=  512 RMS= 0.90709E-03 Markov E=    -411.4315399     t=   715873.2
Qu     177514 E=     -408.5867316190 steps=  607 RMS= 0.88009E-03 Markov E=    -411.4315557     t=   715875.5
WARNING - Quench  177515  did not converge
Qu     177515 E=   426665.6976530012 steps=10000 RMS= 0.12979     Markov E=    -411.4315557     t=   715929.1
Qu     177516 E=     -398.6429258226 steps=  482 RMS= 0.90696E-03 Markov E=    -411.4315557     t=   715930.7
Qu     177517 E=     -405.1900528311 steps=  347 RMS= 0.92089E-03 Markov E=    -411.4315557     t=   715931.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177518  did not converge
Qu     177518 E=  1046876.5873952530 steps=  108 RMS=  1264.3     Markov E=    -411.4315557     t=   715932.6
Qu     177519 E=     -411.4320218249 steps=  724 RMS= 0.89440E-03 Markov E=    -411.4315557     t=   715935.5
Qu     177520 E=     2096.7904166917 steps=  625 RMS= 0.76040E-03 Markov E=    -411.4320218     t=   715937.8
Qu     177521 E=     -411.4315638989 steps=  544 RMS= 0.99817E-03 Markov E=    -411.4320218     t=   715939.8
Qu     177522 E=     -411.4315559557 steps=  511 RMS= 0.98462E-03 Markov E=    -411.4315639     t=   715941.6
Qu     177523 E=     -411.4315222777 steps=  637 RMS= 0.77444E-03 Markov E=    -411.4315560     t=   715944.0
Qu     177524 E=     -411.4315588895 steps=  438 RMS= 0.86863E-03 Markov E=    -411.4315223     t=   715945.4
Qu     177525 E=     -411.4315529896 steps=  448 RMS= 0.99198E-03 Markov E=    -411.4315589     t=   715946.9
Qu     177526 E=     -411.4315334142 steps=  648 RMS= 0.95124E-03 Markov E=    -411.4315530     t=   715949.4
Qu     177527 E=     -402.3663934195 steps=  627 RMS= 0.98693E-03 Markov E=    -411.4315334     t=   715951.7
Qu     177528 E=     -411.4315147888 steps=  831 RMS= 0.97363E-03 Markov E=    -411.4315334     t=   715955.2
Qu     177529 E=     -411.8949279026 steps=  609 RMS= 0.95416E-03 Markov E=    -411.4315148     t=   715957.5
WARNING - Quench  177530  did not converge
Qu     177530 E=   969202.7918410470 steps=10000 RMS=  2.5812     Markov E=    -411.8949279     t=   716012.1
Qu     177531 E=     -402.7172992797 steps=  745 RMS= 0.65013E-03 Markov E=    -411.8949279     t=   716015.1
Qu     177532 E=     -402.7172200357 steps=  500 RMS= 0.97845E-03 Markov E=    -411.8949279     t=   716016.8
Qu     177533 E=     -411.8949081569 steps=  335 RMS= 0.85786E-03 Markov E=    -411.8949279     t=   716017.7
Qu     177534 E=     -384.4934157873 steps=  785 RMS= 0.70937E-03 Markov E=    -411.8949082     t=   716020.9
Qu     177535 E=     -408.1821540087 steps=  715 RMS= 0.83653E-03 Markov E=    -411.8949082     t=   716023.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177536  did not converge
Qu     177536 E=   426666.4350264858 steps= 5056 RMS= 0.19500E-01 Markov E=    -411.8949082     t=   716051.8
Qu     177537 E=     -401.1395149309 steps=  443 RMS= 0.93227E-03 Markov E=    -411.8949082     t=   716053.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177538  did not converge
Qu     177538 E=   912825.8077114500 steps= 9523 RMS= 0.17252E-01 Markov E=    -411.8949082     t=   716106.7
Qu     177539 E=     -402.2594897697 steps=  773 RMS= 0.87384E-03 Markov E=    -411.8949082     t=   716109.8
Qu     177540 E=     -411.8949172175 steps=  321 RMS= 0.83592E-03 Markov E=    -411.8949082     t=   716110.7
Qu     177541 E=     -392.5901796590 steps= 1078 RMS= 0.83497E-03 Markov E=    -411.8949172     t=   716115.4
Qu     177542 E=     3277.4334880374 steps=  830 RMS= 0.78012E-03 Markov E=    -411.8949172     t=   716118.9
Qu     177543 E=     -397.0902979850 steps=  476 RMS= 0.77898E-03 Markov E=    -411.8949172     t=   716120.5
Qu     177544 E=     -411.8949246554 steps=  513 RMS= 0.97129E-03 Markov E=    -411.8949172     t=   716122.3
Qu     177545 E=     -411.8949329495 steps=  552 RMS= 0.81562E-03 Markov E=    -411.8949247     t=   716124.3
WARNING - Quench  177546  did not converge
Qu     177546 E=   969202.1879008058 steps=10000 RMS= 0.28477E-01 Markov E=    -411.8949329     t=   716178.3
Qu     177547 E=     -398.8783663471 steps=  976 RMS= 0.99898E-03 Markov E=    -411.8949329     t=   716182.7
Qu     177548 E=     -411.7698203261 steps=  486 RMS= 0.92376E-03 Markov E=    -411.8949329     t=   716184.3
Qu     177549 E=     3326.3774941555 steps=  854 RMS= 0.88078E-03 Markov E=    -411.7698203     t=   716187.9
Qu     177550 E=     -389.1794635728 steps=  418 RMS= 0.89136E-03 Markov E=    -411.7698203     t=   716189.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     177551 E=     -397.0218165580 steps=  768 RMS= 0.90950E-03 Markov E=    -411.7698203     t=   716192.4
Qu     177552 E=     -411.7814053141 steps=  921 RMS= 0.60528E-03 Markov E=    -411.7698203     t=   716196.3
Qu     177553 E=     -402.8914807197 steps=  667 RMS= 0.94667E-03 Markov E=    -411.7814053     t=   716198.8
Qu     177554 E=     -397.7275423736 steps=  514 RMS= 0.90369E-03 Markov E=    -411.7814053     t=   716200.6
Qu     177555 E=     -396.7240426222 steps=  500 RMS= 0.73001E-03 Markov E=    -411.7814053     t=   716202.3
Qu     177556 E=     -402.8826659703 steps=  427 RMS= 0.98068E-03 Markov E=    -411.7814053     t=   716203.6
Qu     177557 E=     -411.3110292741 steps=  680 RMS= 0.72536E-03 Markov E=    -411.7814053     t=   716206.3
Qu     177558 E=     -411.7698127098 steps=  447 RMS= 0.95739E-03 Markov E=    -411.7814053     t=   716207.7
Qu     177559 E=     -411.7697953071 steps=  584 RMS= 0.94503E-03 Markov E=    -411.7698127     t=   716209.9
Qu     177560 E=     -411.7713189128 steps=  589 RMS= 0.93801E-03 Markov E=    -411.7697953     t=   716212.0
Qu     177561 E=     -402.8835361396 steps=  533 RMS= 0.83065E-03 Markov E=    -411.7713189     t=   716213.9
Qu     177562 E=     -402.0208526443 steps=  410 RMS= 0.75136E-03 Markov E=    -411.7713189     t=   716215.1
Qu     177563 E=     -402.3392141933 steps=  845 RMS= 0.89002E-03 Markov E=    -411.7713189     t=   716218.5
Qu     177564 E=     -402.8826643788 steps=  585 RMS= 0.85848E-03 Markov E=    -411.7713189     t=   716220.7
Qu     177565 E=     2973.7173291330 steps=  908 RMS= 0.69956E-03 Markov E=    -411.7713189     t=   716224.6
Qu     177566 E=     -402.4153338253 steps=  791 RMS= 0.65016E-03 Markov E=    -411.7713189     t=   716227.9
Qu     177567 E=     -403.1865644216 steps=  558 RMS= 0.94233E-03 Markov E=    -411.7713189     t=   716229.9
Qu     177568 E=     -411.7698250269 steps=  592 RMS= 0.69816E-03 Markov E=    -411.7713189     t=   716232.1
Qu     177569 E=     -382.5848196315 steps=  649 RMS= 0.87864E-03 Markov E=    -411.7698250     t=   716234.6
Qu     177570 E=     -411.7697924159 steps=  725 RMS= 0.96239E-03 Markov E=    -411.7698250     t=   716237.5
Qu     177571 E=     -404.0827816422 steps=  804 RMS= 0.87323E-03 Markov E=    -411.7697924     t=   716240.6
Qu     177572 E=     -411.7698299830 steps=  745 RMS= 0.74120E-03 Markov E=    -411.7697924     t=   716243.7
Qu     177573 E=     -402.4230151725 steps=  799 RMS= 0.74797E-03 Markov E=    -411.7698300     t=   716246.9
Qu     177574 E=     -390.0212602773 steps=  494 RMS= 0.82425E-03 Markov E=    -411.7698300     t=   716248.5
Qu     177575 E=     -402.1735781971 steps=  748 RMS= 0.77597E-03 Markov E=    -411.7698300     t=   716251.6
Qu     177576 E=     -406.3634535686 steps=  523 RMS= 0.89067E-03 Markov E=    -411.7698300     t=   716253.4
Qu     177577 E=     -411.7726200458 steps=  726 RMS= 0.83581E-03 Markov E=    -411.7698300     t=   716256.4
Qu     177578 E=     -411.7698028965 steps=  630 RMS= 0.80937E-03 Markov E=    -411.7726200     t=   716258.8
Qu     177579 E=     -401.6376380098 steps=  756 RMS= 0.96403E-03 Markov E=    -411.7698029     t=   716261.7
Qu     177580 E=     -397.0218294737 steps=  737 RMS= 0.88681E-03 Markov E=    -411.7698029     t=   716264.7
Qu     177581 E=     -404.2259038065 steps=  874 RMS= 0.90056E-03 Markov E=    -411.7698029     t=   716268.4
Qu     177582 E=     -401.7940616780 steps=  566 RMS= 0.91977E-03 Markov E=    -411.7698029     t=   716270.5
Qu     177583 E=     -411.7782814662 steps=  720 RMS= 0.94249E-03 Markov E=    -411.7698029     t=   716273.3
Qu     177584 E=     -411.7698187044 steps=  362 RMS= 0.80496E-03 Markov E=    -411.7782815     t=   716274.4
WARNING - Quench  177585  did not converge
Qu     177585 E=   969199.4137379907 steps=10000 RMS= 0.10632     Markov E=    -411.7698187     t=   716329.1
Qu     177586 E=     -411.3080795768 steps=  374 RMS= 0.89308E-03 Markov E=    -411.7698187     t=   716330.2
Qu     177587 E=     -411.3080852423 steps=  615 RMS= 0.97676E-03 Markov E=    -411.3080796     t=   716332.5
Qu     177588 E=     -411.3080772001 steps=  405 RMS= 0.95679E-03 Markov E=    -411.3080852     t=   716333.8
Qu     177589 E=     -398.9288588846 steps=  560 RMS= 0.82697E-03 Markov E=    -411.3080772     t=   716335.8
Qu     177590 E=     -399.5947585074 steps=  736 RMS= 0.94342E-03 Markov E=    -411.3080772     t=   716338.7
Qu     177591 E=     -403.7036297389 steps=  954 RMS= 0.99358E-03 Markov E=    -411.3080772     t=   716342.7
Qu     177592 E=     -397.6001367036 steps=  881 RMS= 0.97808E-03 Markov E=    -411.3080772     t=   716346.6
Qu     177593 E=     -411.4540033850 steps=  710 RMS= 0.79382E-03 Markov E=    -411.3080772     t=   716349.4
Qu     177594 E=     -411.7698113315 steps=  440 RMS= 0.97764E-03 Markov E=    -411.4540034     t=   716350.8
Qu     177595 E=     3305.4438828698 steps= 1116 RMS= 0.96546E-03 Markov E=    -411.7698113     t=   716355.8
Qu     177596 E=     -411.7698194893 steps=  671 RMS= 0.90968E-03 Markov E=    -411.7698113     t=   716358.4
Qu     177597 E=     -393.2599674524 steps=  875 RMS= 0.92603E-03 Markov E=    -411.7698195     t=   716362.1
Qu     177598 E=     -402.4152596269 steps=  718 RMS= 0.93293E-03 Markov E=    -411.7698195     t=   716365.0
Qu     177599 E=     -411.7698220693 steps=  567 RMS= 0.91794E-03 Markov E=    -411.7698195     t=   716367.1
Qu     177600 E=     -399.2546761963 steps=  386 RMS= 0.85079E-03 Markov E=    -411.7698221     t=   716368.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     177601 E=     -397.0902701421 steps=  514 RMS= 0.89781E-03 Markov E=    -411.7698221     t=   716370.0
Qu     177602 E=     -411.7698246436 steps=  725 RMS= 0.96604E-03 Markov E=    -411.7698221     t=   716372.9
Qu     177603 E=     -394.7355562451 steps=  850 RMS= 0.97121E-03 Markov E=    -411.7698246     t=   716376.5
Qu     177604 E=     -396.5281946021 steps=  615 RMS= 0.96742E-03 Markov E=    -411.7698246     t=   716378.8
Qu     177605 E=     -390.6421248706 steps=  766 RMS= 0.90608E-03 Markov E=    -411.7698246     t=   716381.9
Qu     177606 E=     -378.0220609680 steps=  802 RMS= 0.31928E-03 Markov E=    -411.7698246     t=   716385.1
Qu     177607 E=     -402.4153341098 steps=  542 RMS= 0.71525E-03 Markov E=    -411.7698246     t=   716387.0
Qu     177608 E=     -390.5336930689 steps=  403 RMS= 0.96268E-03 Markov E=    -411.7698246     t=   716388.3
WARNING - Quench  177609  did not converge
Qu     177609 E=  1045304.4426110390 steps=10000 RMS=  7.0160     Markov E=    -411.7698246     t=   716441.6
Qu     177610 E=     -398.8876349026 steps=  536 RMS= 0.94796E-03 Markov E=    -411.7698246     t=   716443.5
Qu     177611 E=     -401.3109880999 steps=  501 RMS= 0.97719E-03 Markov E=    -411.7698246     t=   716445.2
Qu     177612 E=     -411.7698082246 steps=  321 RMS= 0.81919E-03 Markov E=    -411.7698246     t=   716446.0
Qu     177613 E=     -407.3235644219 steps=  486 RMS= 0.81163E-03 Markov E=    -411.7698082     t=   716447.8
Qu     177614 E=     -393.0618567661 steps=  714 RMS= 0.66191E-03 Markov E=    -411.7698082     t=   716450.8
Qu     177615 E=     -400.9821733979 steps=  386 RMS= 0.94901E-03 Markov E=    -411.7698082     t=   716451.9
Qu     177616 E=     -411.7698156493 steps=  451 RMS= 0.80360E-03 Markov E=    -411.7698082     t=   716453.3
Qu     177617 E=     -411.3080816005 steps=  581 RMS= 0.83825E-03 Markov E=    -411.7698156     t=   716455.5
Qu     177618 E=     -402.8892899213 steps=  623 RMS= 0.97728E-03 Markov E=    -411.7698156     t=   716457.8
Qu     177619 E=     -411.7716326658 steps=  650 RMS= 0.83443E-03 Markov E=    -411.7698156     t=   716460.3
Qu     177620 E=     -403.2506721292 steps=  471 RMS= 0.82518E-03 Markov E=    -411.7716327     t=   716461.8
Qu     177621 E=     -391.6124219407 steps=  566 RMS= 0.94722E-03 Markov E=    -411.7716327     t=   716463.8
Qu     177622 E=     -403.9023391175 steps=  308 RMS= 0.94158E-03 Markov E=    -411.7716327     t=   716464.6
Qu     177623 E=     -396.0925394244 steps=  967 RMS= 0.87853E-03 Markov E=    -411.7716327     t=   716468.8
Qu     177624 E=     -411.7700860571 steps=  744 RMS= 0.91854E-03 Markov E=    -411.7716327     t=   716471.9
Qu     177625 E=     -411.7697613493 steps=  339 RMS= 0.93858E-03 Markov E=    -411.7700861     t=   716472.8
WARNING - Quench  177626  did not converge
Qu     177626 E=   419321.3171034800 steps=10000 RMS= 0.54305     Markov E=    -411.7697613     t=   716525.9
Qu     177627 E=     -399.3737541271 steps=  621 RMS= 0.83852E-03 Markov E=    -411.7697613     t=   716528.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177628  did not converge
Qu     177628 E=  1063707.8554149740 steps= 7327 RMS= 0.11240E-01 Markov E=    -411.7697613     t=   716568.9
Qu     177629 E=     -398.2923477018 steps=  513 RMS= 0.86245E-03 Markov E=    -411.7697613     t=   716570.7
Qu     177630 E=     -395.9158951872 steps=  850 RMS= 0.82442E-03 Markov E=    -411.7697613     t=   716574.2
Qu     177631 E=     -409.8116772454 steps=  418 RMS= 0.88795E-03 Markov E=    -411.7697613     t=   716575.5
Qu     177632 E=     -402.3024634490 steps=  755 RMS= 0.40059E-03 Markov E=    -411.7697613     t=   716578.6
Qu     177633 E=     -405.2954664074 steps=  358 RMS= 0.97676E-03 Markov E=    -411.7697613     t=   716579.6
Qu     177634 E=     -412.0130683234 steps=  820 RMS= 0.90912E-03 Markov E=    -411.7697613     t=   716583.0
Qu     177635 E=     -402.4187865270 steps=  789 RMS= 0.91326E-03 Markov E=    -412.0130683     t=   716586.3
Qu     177636 E=     -411.7698155909 steps=  817 RMS= 0.93205E-03 Markov E=    -412.0130683     t=   716589.8
Qu     177637 E=     -394.2277692020 steps=  513 RMS= 0.84482E-03 Markov E=    -411.7698156     t=   716591.5
Qu     177638 E=     -411.7698296221 steps=  715 RMS= 0.66983E-03 Markov E=    -411.7698156     t=   716594.4
Qu     177639 E=     -393.0090448447 steps=  716 RMS= 0.86340E-03 Markov E=    -411.7698296     t=   716597.1
WARNING - Quench  177640  did not converge
Qu     177640 E=  4699266.5711241570 steps=10000 RMS=  7.3533     Markov E=    -411.7698296     t=   716652.1
Qu     177641 E=     -392.1152530154 steps=  888 RMS= 0.95910E-03 Markov E=    -411.7698296     t=   716655.8
Qu     177642 E=     -415.5088130426 steps=  863 RMS= 0.90589E-03 Markov E=    -411.7698296     t=   716659.4
Qu     177643 E=     -411.7698054580 steps=  359 RMS= 0.81036E-03 Markov E=    -415.5088130     t=   716660.4
Qu     177644 E=     -390.1955679295 steps=  794 RMS= 0.97003E-03 Markov E=    -415.5088130     t=   716663.7
Qu     177645 E=     -400.6475168832 steps=  590 RMS= 0.77847E-03 Markov E=    -415.5088130     t=   716665.9
Qu     177646 E=     -395.3253971937 steps=  466 RMS= 0.97807E-03 Markov E=    -415.5088130     t=   716667.4
Qu     177647 E=     -405.2954404737 steps=  374 RMS= 0.96845E-03 Markov E=    -415.5088130     t=   716668.5
Qu     177648 E=     -411.3152507125 steps=  750 RMS= 0.93266E-03 Markov E=    -415.5088130     t=   716671.5
Qu     177649 E=     -398.9668590510 steps=  620 RMS= 0.84193E-03 Markov E=    -411.3152507     t=   716673.9
Qu     177650 E=     -411.7698251378 steps=  694 RMS= 0.77061E-03 Markov E=    -411.3152507     t=   716676.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     177651 E=     -400.6822540060 steps=  709 RMS= 0.92625E-03 Markov E=    -411.7698251     t=   716679.4
Qu     177652 E=     -397.0783426693 steps=  690 RMS= 0.69867E-03 Markov E=    -400.6822540     t=   716682.0
Qu     177653 E=     -400.9339107790 steps=  554 RMS= 0.97247E-03 Markov E=    -400.6822540     t=   716684.0
Qu     177654 E=     -400.9338202018 steps=  485 RMS= 0.95703E-03 Markov E=    -400.9339108     t=   716685.6
Qu     177655 E=     -400.4628312295 steps=  475 RMS= 0.97261E-03 Markov E=    -400.9338202     t=   716687.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177656  did not converge
Qu     177656 E=   606382.5812277128 steps= 8502 RMS= 0.12794E-01 Markov E=    -400.9338202     t=   716733.9
Qu     177657 E=     -398.1571237793 steps=  846 RMS= 0.84895E-03 Markov E=    -400.9338202     t=   716737.4
Qu     177658 E=     -400.3703843086 steps=  775 RMS= 0.93854E-03 Markov E=    -400.9338202     t=   716740.5
Qu     177659 E=     -400.9599099232 steps=  724 RMS= 0.83177E-03 Markov E=    -400.3703843     t=   716743.4
Qu     177660 E=     -400.9339058133 steps=  606 RMS= 0.98907E-03 Markov E=    -400.9599099     t=   716745.7
Qu     177661 E=     -385.3106089332 steps=  785 RMS= 0.71933E-03 Markov E=    -400.9339058     t=   716748.8
Qu     177662 E=     -400.4683353320 steps=  720 RMS= 0.59178E-03 Markov E=    -400.9339058     t=   716751.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177663  did not converge
Qu     177663 E=     -388.5059802536 steps=  993 RMS= 0.14676E-01 Markov E=    -400.4683353     t=   716755.9
Qu     177664 E=     -397.0780539463 steps=  520 RMS= 0.97031E-03 Markov E=    -400.4683353     t=   716757.7
Qu     177665 E=     -397.0783299251 steps=  486 RMS= 0.56695E-03 Markov E=    -397.0780539     t=   716759.3
Qu     177666 E=     -386.3514313364 steps=  606 RMS= 0.89150E-03 Markov E=    -397.0783299     t=   716761.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177667  did not converge
Qu     177667 E=   428802.5353815606 steps= 7507 RMS= 0.87063E-02 Markov E=    -397.0783299     t=   716802.4
Qu     177668 E=     -388.5179167932 steps=  878 RMS= 0.78878E-03 Markov E=    -397.0783299     t=   716805.9
Qu     177669 E=     -401.2216545648 steps=  567 RMS= 0.82710E-03 Markov E=    -397.0783299     t=   716808.0
Qu     177670 E=     -400.2519295688 steps=  640 RMS= 0.93463E-03 Markov E=    -401.2216546     t=   716810.4
Qu     177671 E=     -403.4076118406 steps= 1205 RMS= 0.73222E-03 Markov E=    -400.2519296     t=   716815.7
Qu     177672 E=     -411.4415288746 steps=  730 RMS= 0.81116E-03 Markov E=    -403.4076118     t=   716818.6
Qu     177673 E=     -384.8153196830 steps= 1539 RMS= 0.83494E-03 Markov E=    -411.4415289     t=   716826.0
Qu     177674 E=     -411.4315540750 steps=  751 RMS= 0.91071E-03 Markov E=    -411.4415289     t=   716829.1
Qu     177675 E=     -411.4315444244 steps=  481 RMS= 0.98958E-03 Markov E=    -411.4315541     t=   716830.7
Qu     177676 E=     -411.4315366611 steps=  363 RMS= 0.89661E-03 Markov E=    -411.4315444     t=   716831.7
Qu     177677 E=     -402.3791953911 steps=  763 RMS= 0.96383E-03 Markov E=    -411.4315367     t=   716834.8
Qu     177678 E=     -411.4315397662 steps=  416 RMS= 0.89004E-03 Markov E=    -411.4315367     t=   716836.1
Qu     177679 E=     -403.7211162459 steps=  630 RMS= 0.74030E-03 Markov E=    -411.4315398     t=   716838.5
Qu     177680 E=     -398.4801546399 steps=  487 RMS= 0.85228E-03 Markov E=    -411.4315398     t=   716840.1
Qu     177681 E=     -411.4315629164 steps=  690 RMS= 0.76878E-03 Markov E=    -411.4315398     t=   716842.8
Qu     177682 E=     -402.7172249795 steps=  596 RMS= 0.56956E-03 Markov E=    -411.4315629     t=   716845.0
Qu     177683 E=     -394.0087130612 steps=  716 RMS= 0.77611E-03 Markov E=    -411.4315629     t=   716847.8
Qu     177684 E=     -411.4315415340 steps=  382 RMS= 0.77817E-03 Markov E=    -411.4315629     t=   716848.9
Qu     177685 E=     -398.8670164660 steps=  411 RMS= 0.98249E-03 Markov E=    -411.4315415     t=   716850.2
Qu     177686 E=     -411.4315556827 steps=  569 RMS= 0.97018E-03 Markov E=    -411.4315415     t=   716852.2
Qu     177687 E=     -393.2253401294 steps=  638 RMS= 0.81599E-03 Markov E=    -411.4315557     t=   716854.6
Qu     177688 E=     -411.4315499270 steps=  591 RMS= 0.95060E-03 Markov E=    -411.4315557     t=   716856.8
Qu     177689 E=     -394.8848987950 steps=  841 RMS= 0.82713E-03 Markov E=    -411.4315499     t=   716860.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177690  did not converge
Qu     177690 E=   426664.9771635152 steps= 8217 RMS= 0.39632E-01 Markov E=    -411.4315499     t=   716904.9
Qu     177691 E=     -411.8949068444 steps=  754 RMS= 0.93650E-03 Markov E=    -411.4315499     t=   716908.0
Qu     177692 E=     -402.7181116216 steps=  571 RMS= 0.90921E-03 Markov E=    -411.8949068     t=   716910.0
Qu     177693 E=     -398.9237309840 steps=  804 RMS= 0.79449E-03 Markov E=    -411.8949068     t=   716913.2
Qu     177694 E=     -391.7937571426 steps=  644 RMS= 0.92006E-03 Markov E=    -411.8949068     t=   716915.7
Qu     177695 E=     -411.8949287612 steps=  633 RMS= 0.87214E-03 Markov E=    -411.8949068     t=   716918.1
Qu     177696 E=     -394.3907212523 steps=  891 RMS= 0.85313E-03 Markov E=    -411.8949288     t=   716921.8
Qu     177697 E=     -411.8949108311 steps=  315 RMS= 0.90563E-03 Markov E=    -411.8949288     t=   716922.7
Qu     177698 E=     -400.9019076113 steps=  721 RMS= 0.98715E-03 Markov E=    -411.8949108     t=   716925.6
Qu     177699 E=     -395.9855476162 steps=  776 RMS= 0.51561E-03 Markov E=    -411.8949108     t=   716928.8
Qu     177700 E=     -389.7250678724 steps=  518 RMS= 0.96092E-03 Markov E=    -411.8949108     t=   716930.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     177701 E=     -411.9628723198 steps=  749 RMS= 0.99456E-03 Markov E=    -411.8949108     t=   716933.7
Qu     177702 E=     -411.8951822474 steps=  703 RMS= 0.93463E-03 Markov E=    -411.9628723     t=   716936.5
Qu     177703 E=     -402.0088979363 steps=  515 RMS= 0.90890E-03 Markov E=    -411.8951822     t=   716938.3
Qu     177704 E=     -411.8964148151 steps=  691 RMS= 0.92860E-03 Markov E=    -411.8951822     t=   716941.0
Qu     177705 E=     -405.2954509937 steps=  424 RMS= 0.80051E-03 Markov E=    -411.8964148     t=   716942.3
Qu     177706 E=     -411.5877682270 steps=  761 RMS= 0.88430E-03 Markov E=    -411.8964148     t=   716945.4
Qu     177707 E=     -392.6613519597 steps=  800 RMS= 0.57026E-03 Markov E=    -411.8964148     t=   716948.6
Qu     177708 E=     -394.7333050606 steps=  973 RMS= 0.66259E-03 Markov E=    -411.8964148     t=   716952.9
Qu     177709 E=     -396.7827865657 steps=  960 RMS= 0.85635E-03 Markov E=    -411.8964148     t=   716957.0
Qu     177710 E=     -395.8378763638 steps=  469 RMS= 0.83205E-03 Markov E=    -411.8964148     t=   716958.6
Qu     177711 E=     -399.7882893780 steps=  355 RMS= 0.78565E-03 Markov E=    -411.8964148     t=   716959.6
Qu     177712 E=     -402.4906463767 steps=  453 RMS= 0.89771E-03 Markov E=    -411.8964148     t=   716961.1
Qu     177713 E=     -394.5465833461 steps=  449 RMS= 0.99377E-03 Markov E=    -411.8964148     t=   716962.5
Qu     177714 E=     -411.4326179068 steps=  676 RMS= 0.78148E-03 Markov E=    -411.8964148     t=   716965.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177715  did not converge
Qu     177715 E=  1063706.8731882380 steps= 4834 RMS= 0.15332E-01 Markov E=    -411.4326179     t=   716991.4
Qu     177716 E=     -411.4315541761 steps=  645 RMS= 0.71213E-03 Markov E=    -411.4326179     t=   716993.8
Qu     177717 E=     -391.0268848754 steps=  490 RMS= 0.99244E-03 Markov E=    -411.4315542     t=   716995.4
Qu     177718 E=     -411.4315575915 steps=  520 RMS= 0.98375E-03 Markov E=    -411.4315542     t=   716997.2
Qu     177719 E=     -402.2528282383 steps=  620 RMS= 0.78488E-03 Markov E=    -411.4315576     t=   716999.6
WARNING - Quench  177720  did not converge
Qu     177720 E=   431523.1661205551 steps=10000 RMS= 0.39975E-01 Markov E=    -411.4315576     t=   717053.1
Qu     177721 E=     -411.4326030677 steps=  803 RMS= 0.95636E-03 Markov E=    -411.4315576     t=   717056.4
Qu     177722 E=     -395.6089039586 steps=  772 RMS= 0.88759E-03 Markov E=    -411.4326031     t=   717059.6
Qu     177723 E=     -411.4684236880 steps=  478 RMS= 0.90915E-03 Markov E=    -411.4326031     t=   717061.2
Qu     177724 E=     -402.4914461887 steps=  611 RMS= 0.77819E-03 Markov E=    -411.4684237     t=   717063.5
Qu     177725 E=     -402.5284424958 steps=  410 RMS= 0.98658E-03 Markov E=    -411.4684237     t=   717064.7
Qu     177726 E=     -400.2407184075 steps=  647 RMS= 0.94911E-03 Markov E=    -411.4684237     t=   717067.2
Qu     177727 E=     -404.3137372664 steps=  388 RMS= 0.97745E-03 Markov E=    -411.4684237     t=   717068.4
Qu     177728 E=     -402.4968771398 steps=  796 RMS= 0.95040E-03 Markov E=    -411.4684237     t=   717071.7
Qu     177729 E=     -411.4683836166 steps=  445 RMS= 0.95576E-03 Markov E=    -411.4684237     t=   717073.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177730  did not converge
Qu     177730 E=   426672.2261982259 steps= 4621 RMS= 0.96928E-02 Markov E=    -411.4683836     t=   717098.0
Qu     177731 E=     -411.4684211814 steps=  410 RMS= 0.86256E-03 Markov E=    -411.4683836     t=   717099.3
Qu     177732 E=     -402.4916220536 steps=  880 RMS= 0.82843E-03 Markov E=    -411.4684212     t=   717103.0
Qu     177733 E=     -373.2315337281 steps=  884 RMS= 0.99036E-03 Markov E=    -411.4684212     t=   717106.7
Qu     177734 E=     -402.4929921750 steps=  756 RMS= 0.92863E-03 Markov E=    -411.4684212     t=   717109.7
Qu     177735 E=     -389.4833533328 steps=  766 RMS= 0.77040E-03 Markov E=    -411.4684212     t=   717112.8
Qu     177736 E=     -400.1873267656 steps=  480 RMS= 0.90717E-03 Markov E=    -411.4684212     t=   717114.4
Qu     177737 E=     -395.0157023961 steps=  591 RMS= 0.93455E-03 Markov E=    -411.4684212     t=   717116.5
Qu     177738 E=     -399.7600431489 steps=  680 RMS= 0.89005E-03 Markov E=    -411.4684212     t=   717119.2
Qu     177739 E=     -395.7260878679 steps=  528 RMS= 0.99076E-03 Markov E=    -411.4684212     t=   717121.0
Qu     177740 E=     -402.4956150797 steps=  763 RMS= 0.81453E-03 Markov E=    -411.4684212     t=   717124.1
Qu     177741 E=     2092.2539425804 steps=  702 RMS= 0.86837E-03 Markov E=    -411.4684212     t=   717127.0
Qu     177742 E=     -400.0052483635 steps=  484 RMS= 0.97949E-03 Markov E=    -411.4684212     t=   717128.6
Qu     177743 E=     -402.7378800031 steps=  729 RMS= 0.77998E-03 Markov E=    -411.4684212     t=   717131.5
Qu     177744 E=     -389.3549668905 steps=  624 RMS= 0.92097E-03 Markov E=    -411.4684212     t=   717133.9
Qu     177745 E=     -411.4554803847 steps=  752 RMS= 0.50234E-03 Markov E=    -411.4684212     t=   717136.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177746  did not converge
Qu     177746 E=   606670.9979328058 steps= 9255 RMS= 0.14921E-01 Markov E=    -411.4554804     t=   717188.1
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     177747 E=     -388.8131716585 steps=  727 RMS= 0.59784E-03 Markov E=    -411.4554804     t=   717191.0
Qu     177748 E=     -391.8163767517 steps=  744 RMS= 0.98665E-03 Markov E=    -411.4554804     t=   717193.9
Qu     177749 E=     -405.3847646783 steps=  383 RMS= 0.91643E-03 Markov E=    -411.4554804     t=   717195.0
Qu     177750 E=     -398.5731979323 steps=  899 RMS= 0.88399E-03 Markov E=    -411.4554804     t=   717198.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     177751 E=     -411.4541834273 steps=  531 RMS= 0.98497E-03 Markov E=    -411.4554804     t=   717200.6
Qu     177752 E=     -400.0287290235 steps=  576 RMS= 0.99230E-03 Markov E=    -411.4541834     t=   717202.7
Qu     177753 E=     -405.1295556841 steps=  444 RMS= 0.93970E-03 Markov E=    -411.4541834     t=   717204.1
Qu     177754 E=     -392.3033540026 steps=  911 RMS= 0.92171E-03 Markov E=    -411.4541834     t=   717207.9
Qu     177755 E=     -411.4683975015 steps=  286 RMS= 0.96604E-03 Markov E=    -411.4541834     t=   717208.6
Qu     177756 E=     -405.3848003258 steps=  398 RMS= 0.73778E-03 Markov E=    -411.4683975     t=   717209.8
Qu     177757 E=     -369.3511890618 steps=  968 RMS= 0.65039E-03 Markov E=    -411.4683975     t=   717214.0
Qu     177758 E=     -396.9815754777 steps=  735 RMS= 0.68718E-03 Markov E=    -411.4683975     t=   717217.0
Qu     177759 E=     -398.9773275307 steps=  401 RMS= 0.82341E-03 Markov E=    -411.4683975     t=   717218.2
Qu     177760 E=     -405.1484613866 steps=  750 RMS= 0.99091E-03 Markov E=    -411.4683975     t=   717221.2
Qu     177761 E=     -411.4684111810 steps=  365 RMS= 0.98990E-03 Markov E=    -411.4683975     t=   717222.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177762  did not converge
Qu     177762 E=   943182.3754466185 steps= 5814 RMS= 0.44905E-01 Markov E=    -411.4684112     t=   717254.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177763  did not converge
Qu     177763 E=   426811.7016150532 steps= 7906 RMS= 0.10330E-01 Markov E=    -411.4684112     t=   717297.1
Qu     177764 E=     -405.3847834571 steps=  457 RMS= 0.95757E-03 Markov E=    -411.4684112     t=   717298.5
Qu     177765 E=     -402.2336448103 steps=  585 RMS= 0.98678E-03 Markov E=    -411.4684112     t=   717300.7
Qu     177766 E=     -411.4541827507 steps=  515 RMS= 0.90041E-03 Markov E=    -411.4684112     t=   717302.5
Qu     177767 E=     3307.7007126190 steps=  684 RMS= 0.87289E-03 Markov E=    -411.4541828     t=   717305.1
Qu     177768 E=     -392.1578540530 steps=  810 RMS= 0.56116E-03 Markov E=    -411.4541828     t=   717308.2
Qu     177769 E=     -387.7884262574 steps=  684 RMS= 0.92795E-03 Markov E=    -411.4541828     t=   717310.8
Qu     177770 E=     -389.4694102943 steps=  849 RMS= 0.76413E-03 Markov E=    -411.4541828     t=   717314.3
Qu     177771 E=     -411.4692058763 steps=  368 RMS= 0.69045E-03 Markov E=    -411.4541828     t=   717315.3
Qu     177772 E=     -402.5347636678 steps=  724 RMS= 0.92710E-03 Markov E=    -411.4692059     t=   717318.2
Qu     177773 E=     -399.9501050136 steps=  540 RMS= 0.98416E-03 Markov E=    -411.4692059     t=   717320.1
Qu     177774 E=     -401.2574294167 steps=  607 RMS= 0.99955E-03 Markov E=    -411.4692059     t=   717322.3
Qu     177775 E=     -411.4683878180 steps=  351 RMS= 0.87810E-03 Markov E=    -411.4692059     t=   717323.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177776  did not converge
Qu     177776 E=   426666.1036645108 steps= 9010 RMS= 0.21736E-02 Markov E=    -411.4683878     t=   717371.2
Qu     177777 E=     -400.4576606854 steps=  861 RMS= 0.81009E-03 Markov E=    -411.4683878     t=   717374.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177778  did not converge
Qu     177778 E=     -383.6190447591 steps=  993 RMS= 0.77089E-01 Markov E=    -411.4683878     t=   717378.9
Qu     177779 E=     -402.3120952900 steps=  476 RMS= 0.93760E-03 Markov E=    -411.4683878     t=   717380.5
Qu     177780 E=     -397.3200266808 steps=  462 RMS= 0.99768E-03 Markov E=    -411.4683878     t=   717382.0
Qu     177781 E=     -389.5092900846 steps= 1029 RMS= 0.63027E-03 Markov E=    -411.4683878     t=   717386.5
WARNING - Quench  177782  did not converge
Qu     177782 E=   966953.8678118658 steps=10000 RMS= 0.68318     Markov E=    -411.4683878     t=   717441.2
Qu     177783 E=     -411.1075525837 steps=  817 RMS= 0.87666E-03 Markov E=    -411.4683878     t=   717444.7
Qu     177784 E=     -381.0381396160 steps=  637 RMS= 0.66511E-03 Markov E=    -411.4683878     t=   717447.0
Qu     177785 E=     -398.5507548316 steps=  523 RMS= 0.80838E-03 Markov E=    -411.4683878     t=   717448.8
Qu     177786 E=     -408.0995855279 steps=  380 RMS= 0.76355E-03 Markov E=    -411.4683878     t=   717450.0
WARNING - Quench  177787  did not converge
Qu     177787 E=  1863785.2096102110 steps=10000 RMS=  4.6026     Markov E=    -408.0995855     t=   717503.3
Qu     177788 E=     -401.6711295496 steps=  625 RMS= 0.93745E-03 Markov E=    -408.0995855     t=   717505.8
Qu     177789 E=     -408.0995633261 steps=  376 RMS= 0.99526E-03 Markov E=    -408.0995855     t=   717506.9
Qu     177790 E=     -390.6356438382 steps=  699 RMS= 0.75543E-03 Markov E=    -408.0995633     t=   717509.7
Qu     177791 E=     -389.7965556981 steps=  794 RMS= 0.73837E-03 Markov E=    -408.0995633     t=   717512.9
Qu     177792 E=     -399.5346544510 steps=  729 RMS= 0.84240E-03 Markov E=    -408.0995633     t=   717515.8
Qu     177793 E=     -398.6726226535 steps=  689 RMS= 0.98803E-03 Markov E=    -408.0995633     t=   717518.5
Qu     177794 E=     -396.8487095940 steps=  690 RMS= 0.80554E-03 Markov E=    -408.0995633     t=   717521.1
Qu     177795 E=     2096.6106272246 steps=  486 RMS= 0.93743E-03 Markov E=    -408.0995633     t=   717522.7
Qu     177796 E=     -386.1104346048 steps=  436 RMS= 0.78936E-03 Markov E=    -408.0995633     t=   717524.1
Qu     177797 E=     -397.3084228646 steps=  983 RMS= 0.70522E-03 Markov E=    -408.0995633     t=   717528.3
Qu     177798 E=     -383.8108703434 steps=  881 RMS= 0.99602E-03 Markov E=    -408.0995633     t=   717532.0
Qu     177799 E=     -392.1009068673 steps= 1010 RMS= 0.87044E-03 Markov E=    -408.0995633     t=   717536.1
Qu     177800 E=     -394.0734688707 steps=  836 RMS= 0.77290E-03 Markov E=    -408.0995633     t=   717539.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     177801 E=     -394.2585440849 steps=  960 RMS= 0.77240E-03 Markov E=    -408.0995633     t=   717543.4
Qu     177802 E=     -399.9729668289 steps=  572 RMS= 0.84927E-03 Markov E=    -408.0995633     t=   717545.5
Qu     177803 E=     -399.7254389381 steps=  471 RMS= 0.95048E-03 Markov E=    -408.0995633     t=   717547.0
Qu     177804 E=     -399.5652244407 steps=  753 RMS= 0.98370E-03 Markov E=    -408.0995633     t=   717550.1
Qu     177805 E=     -408.0995757493 steps=  297 RMS= 0.92083E-03 Markov E=    -408.0995633     t=   717550.9
Qu     177806 E=     -400.4427382615 steps=  512 RMS= 0.97513E-03 Markov E=    -408.0995757     t=   717552.6
Qu     177807 E=     -391.2790377700 steps=  568 RMS= 0.98986E-03 Markov E=    -408.0995757     t=   717554.7
Qu     177808 E=     -400.6009156375 steps=  516 RMS= 0.98801E-03 Markov E=    -408.0995757     t=   717556.5
Qu     177809 E=     -408.0995612742 steps=  340 RMS= 0.98510E-03 Markov E=    -408.0995757     t=   717557.5
Qu     177810 E=     -396.6971275672 steps=  671 RMS= 0.93728E-03 Markov E=    -408.0995613     t=   717560.1
Qu     177811 E=     3311.0142550219 steps=  936 RMS= 0.97016E-03 Markov E=    -408.0995613     t=   717564.1
Qu     177812 E=     -392.1008886558 steps=  606 RMS= 0.93051E-03 Markov E=    -408.0995613     t=   717566.3
Qu     177813 E=     -399.7254237760 steps=  540 RMS= 0.99821E-03 Markov E=    -408.0995613     t=   717568.2
Qu     177814 E=     -399.7254311733 steps=  538 RMS= 0.87458E-03 Markov E=    -408.0995613     t=   717570.0
Qu     177815 E=     -397.2767791095 steps=  695 RMS= 0.93081E-03 Markov E=    -408.0995613     t=   717572.8
Qu     177816 E=     2098.0503901946 steps=  827 RMS= 0.84930E-03 Markov E=    -408.0995613     t=   717576.2
Qu     177817 E=     -401.6711843332 steps=  503 RMS= 0.85745E-03 Markov E=    -408.0995613     t=   717577.9
WARNING - Quench  177818  did not converge
Qu     177818 E= 13359333.8735175700 steps=10000 RMS=  9.8044     Markov E=    -408.0995613     t=   717633.3
Qu     177819 E=     -394.2432595339 steps=  778 RMS= 0.89353E-03 Markov E=    -408.0995613     t=   717636.4
Qu     177820 E=     -405.2517577371 steps=  380 RMS= 0.95089E-03 Markov E=    -408.0995613     t=   717637.5
Qu     177821 E=     -399.2430626699 steps=  770 RMS= 0.93973E-03 Markov E=    -408.0995613     t=   717640.5
Qu     177822 E=     -387.3876787853 steps=  692 RMS= 0.99990E-03 Markov E=    -408.0995613     t=   717643.3
Qu     177823 E=     -408.0995873183 steps=  365 RMS= 0.76394E-03 Markov E=    -408.0995613     t=   717644.3
Qu     177824 E=     -401.6712649073 steps=  885 RMS= 0.96742E-03 Markov E=    -408.0995873     t=   717648.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177825  did not converge
Qu     177825 E=   432067.3286526350 steps= 6249 RMS= 0.47123E-01 Markov E=    -408.0995873     t=   717681.8
Qu     177826 E=     -401.6709334339 steps=  476 RMS= 0.71744E-03 Markov E=    -408.0995873     t=   717683.4
Qu     177827 E=     -399.7266578538 steps=  716 RMS= 0.66594E-03 Markov E=    -408.0995873     t=   717686.2
Qu     177828 E=     -395.7840717370 steps=  655 RMS= 0.87123E-03 Markov E=    -408.0995873     t=   717688.7
Qu     177829 E=     -407.6249871054 steps=  437 RMS= 0.94449E-03 Markov E=    -408.0995873     t=   717690.1
Qu     177830 E=     -393.2792777432 steps=  472 RMS= 0.90915E-03 Markov E=    -408.0995873     t=   717691.6
Qu     177831 E=     -401.6725968573 steps=  667 RMS= 0.84042E-03 Markov E=    -408.0995873     t=   717694.2
Qu     177832 E=     -393.5120011077 steps=  422 RMS= 0.76172E-03 Markov E=    -408.0995873     t=   717695.5
Qu     177833 E=     -390.8899085575 steps=  473 RMS= 0.96683E-03 Markov E=    -408.0995873     t=   717697.1
Qu     177834 E=     -391.5102951702 steps=  724 RMS= 0.93070E-03 Markov E=    -408.0995873     t=   717700.0
Qu     177835 E=     -408.0995896127 steps=  440 RMS= 0.98097E-03 Markov E=    -408.0995873     t=   717701.4
Qu     177836 E=     -394.1903854947 steps=  878 RMS= 0.85708E-03 Markov E=    -408.0995896     t=   717705.1
Qu     177837 E=     -411.4684097000 steps=  768 RMS= 0.94287E-03 Markov E=    -408.0995896     t=   717708.3
Qu     177838 E=     -411.4692092107 steps=  696 RMS= 0.98467E-03 Markov E=    -411.4684097     t=   717711.0
Qu     177839 E=     -411.4684313142 steps=  666 RMS= 0.98676E-03 Markov E=    -411.4692092     t=   717713.7
Qu     177840 E=     -411.4684088309 steps=  606 RMS= 0.90161E-03 Markov E=    -411.4684313     t=   717716.0
Qu     177841 E=     -408.2537793041 steps=  370 RMS= 0.98619E-03 Markov E=    -411.4684088     t=   717717.0
Qu     177842 E=     -407.9094567585 steps=  746 RMS= 0.65921E-03 Markov E=    -411.4684088     t=   717720.1
Qu     177843 E=     -402.0974928500 steps=  703 RMS= 0.71345E-03 Markov E=    -411.4684088     t=   717722.9
Qu     177844 E=     -395.4429639652 steps=  608 RMS= 0.92822E-03 Markov E=    -411.4684088     t=   717725.3
Qu     177845 E=     -394.1078237689 steps=  349 RMS= 0.99985E-03 Markov E=    -411.4684088     t=   717726.2
Qu     177846 E=     -411.5303256889 steps=  707 RMS= 0.99838E-03 Markov E=    -411.4684088     t=   717729.0
Qu     177847 E=     -402.4913824205 steps=  503 RMS= 0.90860E-03 Markov E=    -411.5303257     t=   717730.7
Qu     177848 E=     -411.2251069458 steps=  823 RMS= 0.82355E-03 Markov E=    -411.5303257     t=   717734.1
Qu     177849 E=     -411.4683625446 steps=  322 RMS= 0.94708E-03 Markov E=    -411.5303257     t=   717735.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177850  did not converge
Qu     177850 E=     -407.3126556215 steps=  993 RMS=  50.005     Markov E=    -411.4683625     t=   717739.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     177851 E=     -404.2975564428 steps=  697 RMS= 0.68286E-03 Markov E=    -411.4683625     t=   717742.0
Qu     177852 E=     -381.3006335588 steps=  762 RMS= 0.90744E-03 Markov E=    -404.2975564     t=   717745.0
Qu     177853 E=     -404.2975576946 steps=  397 RMS= 0.81447E-03 Markov E=    -404.2975564     t=   717746.2
Qu     177854 E=     -394.9495406384 steps=  811 RMS= 0.76091E-03 Markov E=    -404.2975577     t=   717749.5
Qu     177855 E=     -389.5286747448 steps=  775 RMS= 0.96458E-03 Markov E=    -404.2975577     t=   717752.6
Qu     177856 E=     3314.8931742939 steps=  748 RMS= 0.83685E-03 Markov E=    -404.2975577     t=   717755.7
Qu     177857 E=     -383.9770630062 steps=  858 RMS= 0.85462E-03 Markov E=    -404.2975577     t=   717759.2
Qu     177858 E=     -404.2975457212 steps=  290 RMS= 0.98650E-03 Markov E=    -404.2975577     t=   717760.0
Qu     177859 E=     -391.3004779504 steps=  665 RMS= 0.82374E-03 Markov E=    -404.2975457     t=   717762.6
Qu     177860 E=     -385.5988394174 steps=  760 RMS= 0.83616E-03 Markov E=    -404.2975457     t=   717765.6
Qu     177861 E=     -394.2056850696 steps=  694 RMS= 0.66844E-03 Markov E=    -404.2975457     t=   717768.4
Qu     177862 E=     -390.5343861896 steps=  854 RMS= 0.96302E-03 Markov E=    -404.2975457     t=   717771.7
Qu     177863 E=     -398.4821039688 steps=  422 RMS= 0.92945E-03 Markov E=    -404.2975457     t=   717772.9
Qu     177864 E=     -404.2975554283 steps=  467 RMS= 0.85732E-03 Markov E=    -404.2975457     t=   717774.3
Qu     177865 E=     -398.2354002521 steps=  654 RMS= 0.66316E-03 Markov E=    -404.2975554     t=   717776.4
Qu     177866 E=     -398.2208095862 steps=  576 RMS= 0.59552E-03 Markov E=    -404.2975554     t=   717778.2
Qu     177867 E=     -396.6134417478 steps=  729 RMS= 0.93878E-03 Markov E=    -404.2975554     t=   717780.7
Qu     177868 E=     -386.2873040941 steps=  775 RMS= 0.99792E-03 Markov E=    -404.2975554     t=   717783.4
Qu     177869 E=     -392.0240503876 steps=  605 RMS= 0.76431E-03 Markov E=    -404.2975554     t=   717785.4
Qu     177870 E=     -397.9297152575 steps=  415 RMS= 0.96927E-03 Markov E=    -404.2975554     t=   717786.6
Qu     177871 E=     -398.2208066783 steps=  537 RMS= 0.92696E-03 Markov E=    -404.2975554     t=   717788.3
Qu     177872 E=     -402.9463083900 steps=  456 RMS= 0.95645E-03 Markov E=    -404.2975554     t=   717789.7
Qu     177873 E=     -397.9694190912 steps=  655 RMS= 0.99098E-03 Markov E=    -402.9463084     t=   717791.9
Qu     177874 E=     -366.2877847063 steps=  812 RMS= 0.75788E-03 Markov E=    -402.9463084     t=   717794.8
Qu     177875 E=     -391.1035543860 steps=  874 RMS= 0.94054E-03 Markov E=    -402.9463084     t=   717797.9
Qu     177876 E=     -393.7675834808 steps=  508 RMS= 0.93595E-03 Markov E=    -402.9463084     t=   717799.5
Qu     177877 E=     -387.6568929826 steps=  557 RMS= 0.90497E-03 Markov E=    -402.9463084     t=   717801.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177878  did not converge
Qu     177878 E=   429924.8639505072 steps= 7786 RMS= 0.53269E-02 Markov E=    -402.9463084     t=   717836.1
Qu     177879 E=     -402.0458070824 steps=  370 RMS= 0.99188E-03 Markov E=    -402.9463084     t=   717837.1
Qu     177880 E=     -398.6559202361 steps=  572 RMS= 0.86006E-03 Markov E=    -402.0458071     t=   717839.0
Qu     177881 E=     -394.2399834587 steps=  669 RMS= 0.88812E-03 Markov E=    -402.0458071     t=   717841.3
Qu     177882 E=     -404.2975403549 steps=  464 RMS= 0.81464E-03 Markov E=    -402.0458071     t=   717842.6
Qu     177883 E=     -398.2207542336 steps=  459 RMS= 0.96763E-03 Markov E=    -404.2975404     t=   717844.0
Qu     177884 E=     -395.0383721315 steps=  340 RMS= 0.86385E-03 Markov E=    -404.2975404     t=   717844.9
Qu     177885 E=     -399.7746623576 steps=  419 RMS= 0.99205E-03 Markov E=    -404.2975404     t=   717846.0
Qu     177886 E=     -404.2975308150 steps=  286 RMS= 0.98209E-03 Markov E=    -404.2975404     t=   717846.8
Qu     177887 E=     2102.7979237551 steps=  549 RMS= 0.96159E-03 Markov E=    -404.2975308     t=   717848.5
Qu     177888 E=     -396.6052025848 steps=  568 RMS= 0.76198E-03 Markov E=    -404.2975308     t=   717850.3
Qu     177889 E=     -389.5989271331 steps=  911 RMS= 0.72872E-03 Markov E=    -404.2975308     t=   717853.7
Qu     177890 E=     -385.8003771179 steps=  609 RMS= 0.73744E-03 Markov E=    -404.2975308     t=   717855.6
Qu     177891 E=     -406.2077099921 steps=  515 RMS= 0.90192E-03 Markov E=    -404.2975308     t=   717857.2
Qu     177892 E=     -402.9353195315 steps=  473 RMS= 0.99430E-03 Markov E=    -406.2077100     t=   717858.6
Qu     177893 E=     -403.7125685047 steps=  465 RMS= 0.96970E-03 Markov E=    -406.2077100     t=   717860.0
Qu     177894 E=     -402.9424686906 steps=  640 RMS= 0.97471E-03 Markov E=    -406.2077100     t=   717862.1
Qu     177895 E=     -401.7238156376 steps=  656 RMS= 0.97205E-03 Markov E=    -406.2077100     t=   717864.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177896  did not converge
Qu     177896 E=   414167.9416050729 steps= 9984 RMS= 0.50182E-02 Markov E=    -406.2077100     t=   717909.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177897  did not converge
Qu     177897 E=   407364.8229148368 steps= 7899 RMS= 0.47252E-02 Markov E=    -406.2077100     t=   717946.4
Qu     177898 E=     -402.9352430761 steps=  504 RMS= 0.77398E-03 Markov E=    -406.2077100     t=   717948.0
Qu     177899 E=     -396.8754652405 steps=  619 RMS= 0.93166E-03 Markov E=    -406.2077100     t=   717950.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177900  did not converge
Qu     177900 E=  1045298.2561278580 steps= 8735 RMS= 0.29970E-01 Markov E=    -406.2077100     t=   717989.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     177901 E=     -403.7739179330 steps=  561 RMS= 0.79837E-03 Markov E=    -406.2077100     t=   717991.5
Qu     177902 E=     -401.7126366217 steps=  351 RMS= 0.92688E-03 Markov E=    -406.2077100     t=   717992.4
Qu     177903 E=     -406.2077325422 steps=  362 RMS= 0.97669E-03 Markov E=    -406.2077100     t=   717993.4
Qu     177904 E=     -406.2077471203 steps=  333 RMS= 0.97393E-03 Markov E=    -406.2077325     t=   717994.2
Qu     177905 E=     -401.7315294353 steps=  629 RMS= 0.77511E-03 Markov E=    -406.2077471     t=   717996.2
Qu     177906 E=     -402.0611252363 steps=  716 RMS= 0.95318E-03 Markov E=    -401.7315294     t=   717998.6
Qu     177907 E=     -397.6516652029 steps=  813 RMS= 0.95974E-03 Markov E=    -402.0611252     t=   718001.6
Qu     177908 E=     -397.8768842042 steps=  507 RMS= 0.88415E-03 Markov E=    -402.0611252     t=   718003.1
Qu     177909 E=     -403.5299146145 steps=  501 RMS= 0.98904E-03 Markov E=    -402.0611252     t=   718004.6
Qu     177910 E=     -405.9120510201 steps=  379 RMS= 0.97833E-03 Markov E=    -403.5299146     t=   718005.6
Qu     177911 E=     -403.3638954896 steps=  400 RMS= 0.86785E-03 Markov E=    -405.9120510     t=   718006.7
Qu     177912 E=     -405.9120551387 steps=  296 RMS= 0.91773E-03 Markov E=    -405.9120510     t=   718007.4
Qu     177913 E=     -392.0009023481 steps=  811 RMS= 0.97288E-03 Markov E=    -405.9120551     t=   718010.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177914  did not converge
Qu     177914 E=   149904.1200038286 steps= 3798 RMS= 0.19760E-02 Markov E=    -405.9120551     t=   718027.4
Qu     177915 E=     -402.7113924796 steps=  530 RMS= 0.93269E-03 Markov E=    -405.9120551     t=   718029.1
Qu     177916 E=     -407.6292377307 steps=  405 RMS= 0.78068E-03 Markov E=    -405.9120551     t=   718030.2
Qu     177917 E=     -398.3827498441 steps=  571 RMS= 0.91306E-03 Markov E=    -407.6292377     t=   718032.1
Qu     177918 E=     -402.0257343310 steps=  830 RMS= 0.79399E-03 Markov E=    -407.6292377     t=   718035.1
Qu     177919 E=     -406.6559340364 steps=  846 RMS= 0.74323E-03 Markov E=    -407.6292377     t=   718038.1
Qu     177920 E=     -407.6292262630 steps=  362 RMS= 0.93820E-03 Markov E=    -406.6559340     t=   718039.1
Qu     177921 E=     -402.7701137285 steps=  496 RMS= 0.97119E-03 Markov E=    -407.6292263     t=   718040.6
Qu     177922 E=     -399.4424305774 steps=  690 RMS= 0.88905E-03 Markov E=    -407.6292263     t=   718043.0
Qu     177923 E=     -402.7175144992 steps=  682 RMS= 0.76655E-03 Markov E=    -407.6292263     t=   718045.3
Qu     177924 E=     -402.7112760993 steps=  624 RMS= 0.84944E-03 Markov E=    -407.6292263     t=   718047.4
Qu     177925 E=     -402.7113922584 steps=  793 RMS= 0.94909E-03 Markov E=    -407.6292263     t=   718050.2
Qu     177926 E=     -407.6292255172 steps=  392 RMS= 0.97333E-03 Markov E=    -407.6292263     t=   718051.3
Qu     177927 E=     -402.4994449210 steps=  741 RMS= 0.97573E-03 Markov E=    -407.6292255     t=   718053.9
Qu     177928 E=     -402.3290771927 steps=  485 RMS= 0.94203E-03 Markov E=    -407.6292255     t=   718055.4
Qu     177929 E=     -405.9128413043 steps=  391 RMS= 0.99953E-03 Markov E=    -407.6292255     t=   718056.5
Qu     177930 E=     -396.3257433987 steps=  718 RMS= 0.88323E-03 Markov E=    -407.6292255     t=   718058.9
Qu     177931 E=     -408.0115047690 steps=  357 RMS= 0.96956E-03 Markov E=    -407.6292255     t=   718059.9
Qu     177932 E=     -402.9916906036 steps=  678 RMS= 0.86741E-03 Markov E=    -408.0115048     t=   718062.2
Qu     177933 E=     -405.9662289637 steps=  384 RMS= 0.97560E-03 Markov E=    -408.0115048     t=   718063.2
Qu     177934 E=     -397.9069398124 steps=  714 RMS= 0.90470E-03 Markov E=    -405.9662290     t=   718065.7
Qu     177935 E=     -388.6401181696 steps=  803 RMS= 0.97334E-03 Markov E=    -405.9662290     t=   718068.5
Qu     177936 E=     -402.9109434990 steps=  684 RMS= 0.65486E-03 Markov E=    -405.9662290     t=   718070.7
Qu     177937 E=     -403.5958626319 steps=  494 RMS= 0.69111E-03 Markov E=    -405.9662290     t=   718072.2
Qu     177938 E=     -395.4677799055 steps=  700 RMS= 0.95771E-03 Markov E=    -405.9662290     t=   718074.6
Qu     177939 E=     -388.9178887767 steps=  742 RMS= 0.67097E-03 Markov E=    -405.9662290     t=   718077.1
Qu     177940 E=     -371.3629982378 steps=  941 RMS= 0.61511E-03 Markov E=    -405.9662290     t=   718080.6
WARNING - Quench  177941  did not converge
Qu     177941 E=   426687.0552766102 steps=10000 RMS= 0.34633     Markov E=    -405.9662290     t=   718124.8
Qu     177942 E=     -400.9251231887 steps=  774 RMS= 0.95534E-03 Markov E=    -405.9662290     t=   718127.5
Qu     177943 E=     -401.2172810459 steps=  386 RMS= 0.84382E-03 Markov E=    -405.9662290     t=   718128.5
Qu     177944 E=     2968.0959612186 steps= 1085 RMS= 0.98200E-03 Markov E=    -405.9662290     t=   718132.7
Qu     177945 E=     2789.1336368759 steps=  808 RMS= 0.81497E-03 Markov E=    -405.9662290     t=   718135.6
Qu     177946 E=     -402.9915984299 steps=  606 RMS= 0.77681E-03 Markov E=    -405.9662290     t=   718137.5
Qu     177947 E=     -394.2927196757 steps=  799 RMS= 0.94527E-03 Markov E=    -405.9662290     t=   718140.3
Qu     177948 E=     -408.0115714675 steps=  838 RMS= 0.88904E-03 Markov E=    -405.9662290     t=   718143.3
Qu     177949 E=     -396.0558702058 steps=  440 RMS= 0.69575E-03 Markov E=    -408.0115715     t=   718144.6
Qu     177950 E=     -402.6047531094 steps=  577 RMS= 0.90435E-03 Markov E=    -408.0115715     t=   718146.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     177951 E=     -395.7282439773 steps=  679 RMS= 0.69676E-03 Markov E=    -408.0115715     t=   718148.7
Qu     177952 E=     -394.8691340709 steps=  586 RMS= 0.91936E-03 Markov E=    -408.0115715     t=   718150.6
Qu     177953 E=     -402.8792784346 steps=  708 RMS= 0.97406E-03 Markov E=    -408.0115715     t=   718153.1
Qu     177954 E=     -397.6079821150 steps=  668 RMS= 0.77735E-03 Markov E=    -408.0115715     t=   718155.3
Qu     177955 E=     -408.0115103398 steps=  384 RMS= 0.89293E-03 Markov E=    -408.0115715     t=   718156.3
Qu     177956 E=     -408.0115139310 steps=  421 RMS= 0.88226E-03 Markov E=    -408.0115103     t=   718157.5
Qu     177957 E=     -403.4692961159 steps=  512 RMS= 0.92783E-03 Markov E=    -408.0115139     t=   718159.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177958  did not converge
Qu     177958 E=     -389.0398272090 steps=  975 RMS= 0.55095E-01 Markov E=    -408.0115139     t=   718162.8
Qu     177959 E=     -387.2641277758 steps=  719 RMS= 0.98338E-03 Markov E=    -408.0115139     t=   718165.2
Qu     177960 E=     -393.4851599166 steps=  892 RMS= 0.90957E-03 Markov E=    -408.0115139     t=   718168.4
WARNING - Quench  177961  did not converge
Qu     177961 E=   971344.0548053329 steps=10000 RMS= 0.30825     Markov E=    -408.0115139     t=   718214.0
Qu     177962 E=     -402.6047447399 steps=  515 RMS= 0.99974E-03 Markov E=    -408.0115139     t=   718215.6
Qu     177963 E=     -402.6045271105 steps=  333 RMS= 0.99853E-03 Markov E=    -402.6047447     t=   718216.4
Qu     177964 E=     -394.9273165540 steps=  607 RMS= 0.72645E-03 Markov E=    -402.6045271     t=   718218.5
Qu     177965 E=     -407.6337710439 steps=  494 RMS= 0.77318E-03 Markov E=    -402.6045271     t=   718220.0
Qu     177966 E=     -389.1490447128 steps=  634 RMS= 0.92295E-03 Markov E=    -407.6337710     t=   718222.1
Qu     177967 E=     -401.4244657082 steps=  545 RMS= 0.95216E-03 Markov E=    -407.6337710     t=   718223.9
Qu     177968 E=     -405.5930117309 steps=  398 RMS= 0.97815E-03 Markov E=    -407.6337710     t=   718225.0
Qu     177969 E=     -396.6992923421 steps=  657 RMS= 0.67238E-03 Markov E=    -405.5930117     t=   718227.2
Qu     177970 E=     -395.7959485908 steps=  840 RMS= 0.98144E-03 Markov E=    -405.5930117     t=   718230.2
Qu     177971 E=     -391.0267110238 steps=  725 RMS= 0.81699E-03 Markov E=    -405.5930117     t=   718232.6
Qu     177972 E=     -395.5298208581 steps=  610 RMS= 0.69974E-03 Markov E=    -405.5930117     t=   718234.6
Qu     177973 E=     2095.1813222937 steps=  791 RMS= 0.94421E-03 Markov E=    -405.5930117     t=   718237.4
Qu     177974 E=     -407.5864073666 steps=  664 RMS= 0.89946E-03 Markov E=    -405.5930117     t=   718239.6
Qu     177975 E=     -397.5780217124 steps=  733 RMS= 0.94092E-03 Markov E=    -407.5864074     t=   718242.1
Qu     177976 E=     -403.1999623444 steps=  465 RMS= 0.94070E-03 Markov E=    -407.5864074     t=   718243.5
WARNING - Quench  177977  did not converge
Qu     177977 E=  1045297.3579469230 steps=10000 RMS= 0.19770     Markov E=    -407.5864074     t=   718288.8
Qu     177978 E=     -402.6045448924 steps=  555 RMS= 0.91725E-03 Markov E=    -407.5864074     t=   718290.6
Qu     177979 E=     -405.5930432983 steps=  397 RMS= 0.80865E-03 Markov E=    -407.5864074     t=   718291.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177980  did not converge
Qu     177980 E=   971341.2443080712 steps= 9488 RMS= 0.41573E-01 Markov E=    -407.5864074     t=   718335.7
Qu     177981 E=     2117.2964456862 steps=  783 RMS= 0.99477E-03 Markov E=    -407.5864074     t=   718338.3
Qu     177982 E=     -402.6045462757 steps=  615 RMS= 0.94513E-03 Markov E=    -407.5864074     t=   718340.3
Qu     177983 E=     -407.7720626428 steps=  661 RMS= 0.82356E-03 Markov E=    -407.5864074     t=   718342.5
Qu     177984 E=     -398.6610543366 steps=  470 RMS= 0.89307E-03 Markov E=    -407.7720626     t=   718343.9
Qu     177985 E=     2075.3034179780 steps=  673 RMS= 0.90758E-03 Markov E=    -407.7720626     t=   718346.2
Qu     177986 E=     -407.6337582135 steps=  621 RMS= 0.90133E-03 Markov E=    -407.7720626     t=   718348.3
Qu     177987 E=     -402.9183491667 steps=  800 RMS= 0.84188E-03 Markov E=    -407.6337582     t=   718351.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  177988  did not converge
Qu     177988 E=   407361.3446788281 steps= 7870 RMS= 0.26801E-01 Markov E=    -407.6337582     t=   718387.2
Qu     177989 E=     -407.6337589409 steps=  408 RMS= 0.78104E-03 Markov E=    -407.6337582     t=   718388.4
Qu     177990 E=     -393.4152643567 steps=  838 RMS= 0.76610E-03 Markov E=    -407.6337589     t=   718391.4
Qu     177991 E=     -408.1639718667 steps=  489 RMS= 0.72769E-03 Markov E=    -407.6337589     t=   718392.9
Qu     177992 E=     -399.1614472972 steps=  523 RMS= 0.89193E-03 Markov E=    -408.1639719     t=   718394.5
Qu     177993 E=     -394.4431403170 steps=  556 RMS= 0.92457E-03 Markov E=    -408.1639719     t=   718396.3
Qu     177994 E=     -403.5795715879 steps=  603 RMS= 0.79575E-03 Markov E=    -408.1639719     t=   718398.3
Qu     177995 E=     -394.8304140816 steps=  660 RMS= 0.87995E-03 Markov E=    -408.1639719     t=   718400.4
Qu     177996 E=     -397.1574284606 steps=  717 RMS= 0.95495E-03 Markov E=    -408.1639719     t=   718402.9
Qu     177997 E=     -408.1639619226 steps=  398 RMS= 0.73059E-03 Markov E=    -408.1639719     t=   718404.0
Qu     177998 E=     -406.2636580184 steps=  381 RMS= 0.90726E-03 Markov E=    -408.1639619     t=   718405.1
Qu     177999 E=     -408.1639662435 steps=  325 RMS= 0.86569E-03 Markov E=    -408.1639619     t=   718405.9
Qu     178000 E=     -403.2032607510 steps=  511 RMS= 0.94298E-03 Markov E=    -408.1639662     t=   718407.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     178001 E=     -391.2685273588 steps=  764 RMS= 0.77408E-03 Markov E=    -408.1639662     t=   718410.1
Qu     178002 E=     -406.2636610342 steps=  505 RMS= 0.95030E-03 Markov E=    -408.1639662     t=   718411.7
Qu     178003 E=     -403.5949016849 steps=  344 RMS= 0.98601E-03 Markov E=    -406.2636610     t=   718412.5
Qu     178004 E=     -406.2636309672 steps=  322 RMS= 0.99395E-03 Markov E=    -406.2636610     t=   718413.4
Qu     178005 E=     -406.2636124592 steps=  367 RMS= 0.99117E-03 Markov E=    -406.2636310     t=   718414.3
Qu     178006 E=     -403.5998228066 steps=  802 RMS= 0.87591E-03 Markov E=    -406.2636125     t=   718417.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178007  did not converge
Qu     178007 E=   407366.8084687114 steps= 4906 RMS= 0.92334E-02 Markov E=    -406.2636125     t=   718439.9
Qu     178008 E=     -403.1999538422 steps=  395 RMS= 0.97713E-03 Markov E=    -406.2636125     t=   718441.0
Qu     178009 E=     -377.0651900215 steps=  936 RMS= 0.82693E-03 Markov E=    -406.2636125     t=   718444.2
Qu     178010 E=     -403.2097270444 steps=  614 RMS= 0.66387E-03 Markov E=    -406.2636125     t=   718446.2
Qu     178011 E=     -406.6562762872 steps=  696 RMS= 0.92861E-03 Markov E=    -403.2097270     t=   718448.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178012  did not converge
Qu     178012 E=   407367.9125392084 steps= 7266 RMS= 0.61785E-02 Markov E=    -406.6562763     t=   718481.6
Qu     178013 E=     -388.7019434792 steps=  800 RMS= 0.95236E-03 Markov E=    -406.6562763     t=   718484.4
Qu     178014 E=     -403.6095111765 steps=  649 RMS= 0.75156E-03 Markov E=    -406.6562763     t=   718486.5
Qu     178015 E=     -406.6387003878 steps=  443 RMS= 0.79565E-03 Markov E=    -406.6562763     t=   718487.8
Qu     178016 E=     -406.6387081668 steps=  404 RMS= 0.97572E-03 Markov E=    -406.6387004     t=   718488.9
WARNING - Quench  178017  did not converge
Qu     178017 E=  1063719.1912324680 steps=10000 RMS=  3.4197     Markov E=    -406.6387082     t=   718535.0
Qu     178018 E=     -406.6386924236 steps=  484 RMS= 0.95222E-03 Markov E=    -406.6387082     t=   718536.4
Qu     178019 E=     -406.6829722951 steps=  524 RMS= 0.91724E-03 Markov E=    -406.6386924     t=   718538.0
Qu     178020 E=     -393.9862340793 steps=  949 RMS= 0.98873E-03 Markov E=    -406.6829723     t=   718541.6
Qu     178021 E=     -394.6476631032 steps=  983 RMS= 0.81396E-03 Markov E=    -406.6829723     t=   718545.1
Qu     178022 E=     -399.5053216878 steps=  438 RMS= 0.99705E-03 Markov E=    -406.6829723     t=   718546.4
Qu     178023 E=     -399.4008061691 steps=  819 RMS= 0.67534E-03 Markov E=    -406.6829723     t=   718549.4
Qu     178024 E=     -403.4223010715 steps=  860 RMS= 0.97720E-03 Markov E=    -406.6829723     t=   718552.5
Qu     178025 E=     -385.3780772172 steps=  465 RMS= 0.93428E-03 Markov E=    -406.6829723     t=   718553.9
Qu     178026 E=     -403.5795599880 steps=  608 RMS= 0.93188E-03 Markov E=    -406.6829723     t=   718555.9
Qu     178027 E=     -406.6387129116 steps=  449 RMS= 0.86547E-03 Markov E=    -406.6829723     t=   718557.2
Qu     178028 E=     -397.9122275519 steps=  757 RMS= 0.99925E-03 Markov E=    -406.6387129     t=   718559.8
Qu     178029 E=     -406.6387090221 steps=  526 RMS= 0.99635E-03 Markov E=    -406.6387129     t=   718561.4
Qu     178030 E=     -401.5141314155 steps=  802 RMS= 0.95855E-03 Markov E=    -406.6387090     t=   718564.2
Qu     178031 E=     -406.6386849286 steps=  359 RMS= 0.95203E-03 Markov E=    -406.6387090     t=   718565.2
Qu     178032 E=     -406.6387026207 steps=  378 RMS= 0.88964E-03 Markov E=    -406.6386849     t=   718566.2
Qu     178033 E=     -398.3260358154 steps=  731 RMS= 0.90464E-03 Markov E=    -406.6387026     t=   718568.7
Qu     178034 E=     -398.3902694805 steps=  725 RMS= 0.86560E-03 Markov E=    -406.6387026     t=   718571.2
Qu     178035 E=     -401.7733788396 steps=  451 RMS= 0.86494E-03 Markov E=    -406.6387026     t=   718572.5
Qu     178036 E=     -396.3675502477 steps=  673 RMS= 0.87280E-03 Markov E=    -406.6387026     t=   718574.8
Qu     178037 E=     -408.5537767432 steps=  649 RMS= 0.71951E-03 Markov E=    -406.6387026     t=   718577.0
Qu     178038 E=     -401.7954660003 steps=  476 RMS= 0.64160E-03 Markov E=    -408.5537767     t=   718578.4
Qu     178039 E=     -408.2293274253 steps=  701 RMS= 0.85648E-03 Markov E=    -408.5537767     t=   718580.8
Qu     178040 E=     -408.1639721568 steps=  372 RMS= 0.78666E-03 Markov E=    -408.2293274     t=   718581.8
Qu     178041 E=     -408.1639423005 steps=  276 RMS= 0.88706E-03 Markov E=    -408.1639722     t=   718582.5
Qu     178042 E=     -408.1639743711 steps=  552 RMS= 0.91469E-03 Markov E=    -408.1639423     t=   718584.3
Qu     178043 E=     -408.1639745257 steps=  362 RMS= 0.99145E-03 Markov E=    -408.1639744     t=   718585.3
Qu     178044 E=     -400.5675196769 steps=  400 RMS= 0.80470E-03 Markov E=    -408.1639745     t=   718586.4
Qu     178045 E=     -410.0139266913 steps=  315 RMS= 0.88472E-03 Markov E=    -408.1639745     t=   718587.2
Qu     178046 E=     -410.0139000149 steps=  387 RMS= 0.86822E-03 Markov E=    -410.0139267     t=   718588.2
Qu     178047 E=     -391.7206571072 steps=  536 RMS= 0.98117E-03 Markov E=    -410.0139000     t=   718590.0
Qu     178048 E=     -401.3699304586 steps=  563 RMS= 0.90717E-03 Markov E=    -410.0139000     t=   718591.8
Qu     178049 E=     -408.4218345347 steps=  503 RMS= 0.70692E-03 Markov E=    -410.0139000     t=   718593.3
Qu     178050 E=     -410.0139241372 steps=  436 RMS= 0.96898E-03 Markov E=    -410.0139000     t=   718594.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     178051 E=     -400.4746305184 steps=  434 RMS= 0.97005E-03 Markov E=    -410.0139241     t=   718595.8
Qu     178052 E=     -394.5462862201 steps=  642 RMS= 0.76188E-03 Markov E=    -410.0139241     t=   718598.0
Qu     178053 E=     -410.0139356306 steps=  446 RMS= 0.96423E-03 Markov E=    -410.0139241     t=   718599.3
Qu     178054 E=     -401.6984091809 steps=  412 RMS= 0.87321E-03 Markov E=    -410.0139356     t=   718600.4
Qu     178055 E=     -399.3600020484 steps=  584 RMS= 0.92302E-03 Markov E=    -410.0139356     t=   718602.3
Qu     178056 E=     -399.3716614835 steps=  498 RMS= 0.98618E-03 Markov E=    -410.0139356     t=   718603.8
Qu     178057 E=     -410.0139135735 steps=  302 RMS= 0.74749E-03 Markov E=    -410.0139356     t=   718604.5
Qu     178058 E=     -410.0139292865 steps=  356 RMS= 0.85182E-03 Markov E=    -410.0139136     t=   718605.5
Qu     178059 E=     -404.9931891998 steps=  473 RMS= 0.90984E-03 Markov E=    -410.0139293     t=   718606.9
Qu     178060 E=     -410.0139359702 steps=  336 RMS= 0.80532E-03 Markov E=    -410.0139293     t=   718607.8
Qu     178061 E=     -388.9997665926 steps=  463 RMS= 0.81185E-03 Markov E=    -410.0139360     t=   718609.2
Qu     178062 E=     -404.5821245928 steps=  352 RMS= 0.89733E-03 Markov E=    -410.0139360     t=   718610.1
Qu     178063 E=     -401.3734669967 steps=  555 RMS= 0.82451E-03 Markov E=    -410.0139360     t=   718611.8
Qu     178064 E=     -406.4127796752 steps=  319 RMS= 0.97096E-03 Markov E=    -410.0139360     t=   718612.7
Qu     178065 E=     -405.7979698469 steps=  385 RMS= 0.92281E-03 Markov E=    -410.0139360     t=   718613.7
Qu     178066 E=     -388.9230605149 steps=  705 RMS= 0.72112E-03 Markov E=    -410.0139360     t=   718616.1
Qu     178067 E=     -387.7925187740 steps=  609 RMS= 0.85069E-03 Markov E=    -410.0139360     t=   718618.1
Qu     178068 E=     2101.1860621614 steps=  691 RMS= 0.81482E-03 Markov E=    -410.0139360     t=   718620.5
Qu     178069 E=     -385.2318007452 steps=  679 RMS= 0.62110E-03 Markov E=    -410.0139360     t=   718622.7
Qu     178070 E=     -406.4128070052 steps=  414 RMS= 0.98701E-03 Markov E=    -410.0139360     t=   718623.9
Qu     178071 E=     -410.0139181653 steps=  333 RMS= 0.86031E-03 Markov E=    -410.0139360     t=   718624.7
Qu     178072 E=     -406.8205736004 steps=  432 RMS= 0.92696E-03 Markov E=    -410.0139182     t=   718626.0
Qu     178073 E=     -399.9427638298 steps=  495 RMS= 0.96890E-03 Markov E=    -410.0139182     t=   718627.5
Qu     178074 E=     -410.0139413878 steps=  446 RMS= 0.91097E-03 Markov E=    -410.0139182     t=   718628.8
Qu     178075 E=     -388.8988766794 steps=  763 RMS= 0.90871E-03 Markov E=    -410.0139414     t=   718631.4
Qu     178076 E=     -410.0168075742 steps=  904 RMS= 0.96927E-03 Markov E=    -410.0139414     t=   718634.7
Qu     178077 E=     -393.8743566287 steps=  489 RMS= 0.95296E-03 Markov E=    -410.0168076     t=   718636.1
Qu     178078 E=     -410.0139203748 steps=  387 RMS= 0.89528E-03 Markov E=    -410.0168076     t=   718637.2
Qu     178079 E=     -382.0733762846 steps=  824 RMS= 0.82449E-03 Markov E=    -410.0139204     t=   718640.0
Qu     178080 E=     -385.0856638110 steps=  800 RMS= 0.82054E-03 Markov E=    -410.0139204     t=   718642.7
WARNING - Quench  178081  did not converge
Qu     178081 E=   969203.0466297371 steps=10000 RMS= 0.11430     Markov E=    -410.0139204     t=   718688.2
Qu     178082 E=     -406.4128082693 steps=  829 RMS= 0.98542E-03 Markov E=    -410.0139204     t=   718691.2
Qu     178083 E=     -401.6984119014 steps=  506 RMS= 0.94458E-03 Markov E=    -410.0139204     t=   718692.7
Qu     178084 E=     -390.2643026961 steps= 1248 RMS= 0.92556E-03 Markov E=    -410.0139204     t=   718697.4
Qu     178085 E=     -403.4812619894 steps=  605 RMS= 0.88620E-03 Markov E=    -410.0139204     t=   718699.4
Qu     178086 E=     -410.0139379302 steps=  420 RMS= 0.98043E-03 Markov E=    -410.0139204     t=   718700.5
Qu     178087 E=     -387.8421380558 steps=  526 RMS= 0.98648E-03 Markov E=    -410.0139379     t=   718702.2
Qu     178088 E=     -401.3733609982 steps=  487 RMS= 0.92486E-03 Markov E=    -410.0139379     t=   718703.7
Qu     178089 E=     -409.0370217604 steps=  353 RMS= 0.91758E-03 Markov E=    -410.0139379     t=   718704.6
Qu     178090 E=     -405.4831003457 steps=  938 RMS= 0.95810E-03 Markov E=    -409.0370218     t=   718708.1
Qu     178091 E=     -405.5674683875 steps=  517 RMS= 0.74495E-03 Markov E=    -409.0370218     t=   718709.7
Qu     178092 E=     -398.8723025085 steps=  492 RMS= 0.92990E-03 Markov E=    -409.0370218     t=   718711.2
Qu     178093 E=     -409.0370295338 steps= 1083 RMS= 0.97538E-03 Markov E=    -409.0370218     t=   718715.3
Qu     178094 E=     -409.0370251501 steps=  338 RMS= 0.87816E-03 Markov E=    -409.0370295     t=   718716.1
Qu     178095 E=     -405.6075224029 steps=  938 RMS= 0.79042E-03 Markov E=    -409.0370252     t=   718719.6
Qu     178096 E=     -409.2268477229 steps=  772 RMS= 0.95798E-03 Markov E=    -409.0370252     t=   718722.3
Qu     178097 E=     -400.9152970078 steps=  486 RMS= 0.85587E-03 Markov E=    -409.2268477     t=   718723.8
Qu     178098 E=     -399.8764595375 steps=  479 RMS= 0.98336E-03 Markov E=    -409.2268477     t=   718725.2
Qu     178099 E=     -409.0370066995 steps=  341 RMS= 0.86862E-03 Markov E=    -409.2268477     t=   718726.1
Qu     178100 E=     -408.9243589246 steps=  370 RMS= 0.90814E-03 Markov E=    -409.0370067     t=   718727.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     178101 E=     -406.0751915495 steps=  668 RMS= 0.93983E-03 Markov E=    -408.9243589     t=   718729.4
Qu     178102 E=     -400.7162993921 steps=  477 RMS= 0.97719E-03 Markov E=    -408.9243589     t=   718730.8
Qu     178103 E=     -406.0752096288 steps=  376 RMS= 0.93488E-03 Markov E=    -408.9243589     t=   718731.8
Qu     178104 E=     -406.5408234636 steps=  638 RMS= 0.77020E-03 Markov E=    -408.9243589     t=   718734.0
Qu     178105 E=     -406.5407669358 steps=  497 RMS= 0.79270E-03 Markov E=    -406.5408235     t=   718735.5
Qu     178106 E=     -406.5407848025 steps=  360 RMS= 0.78114E-03 Markov E=    -406.5407669     t=   718736.5
Qu     178107 E=     -406.5407912739 steps=  369 RMS= 0.94888E-03 Markov E=    -406.5407848     t=   718737.4
Qu     178108 E=     -396.3028794785 steps=  663 RMS= 0.96767E-03 Markov E=    -406.5407913     t=   718739.7
Qu     178109 E=     -396.8591228559 steps= 1352 RMS= 0.82051E-03 Markov E=    -406.5407913     t=   718745.0
Qu     178110 E=     -401.2783341015 steps=  592 RMS= 0.92847E-03 Markov E=    -406.5407913     t=   718746.9
Qu     178111 E=     -406.5407484097 steps=  801 RMS= 0.99106E-03 Markov E=    -406.5407913     t=   718749.8
Qu     178112 E=     -406.5408211823 steps=  652 RMS= 0.82739E-03 Markov E=    -406.5407484     t=   718752.1
Qu     178113 E=     -391.6656487398 steps=  627 RMS= 0.88534E-03 Markov E=    -406.5408212     t=   718754.1
WARNING - Quench  178114  did not converge
Qu     178114 E=   971341.7556066214 steps=10000 RMS=  1.1464     Markov E=    -406.5408212     t=   718799.9
Qu     178115 E=     -406.5408152725 steps=  609 RMS= 0.91699E-03 Markov E=    -406.5408212     t=   718801.9
WARNING - Quench  178116  did not converge
Qu     178116 E=   415063.7639846340 steps=10000 RMS= 0.39200E-01 Markov E=    -406.5408153     t=   718846.7
Qu     178117 E=     -406.5408147120 steps=  319 RMS= 0.98101E-03 Markov E=    -406.5408153     t=   718847.5
Qu     178118 E=     -390.0893627214 steps=  542 RMS= 0.91645E-03 Markov E=    -406.5408147     t=   718849.2
Qu     178119 E=     -406.5407932552 steps=  341 RMS= 0.96854E-03 Markov E=    -406.5408147     t=   718850.1
Qu     178120 E=     -400.8444859394 steps=  483 RMS= 0.92723E-03 Markov E=    -406.5407933     t=   718851.5
Qu     178121 E=     -397.3677118330 steps=  504 RMS= 0.96974E-03 Markov E=    -406.5407933     t=   718853.0
Qu     178122 E=     -406.5893435162 steps=  643 RMS= 0.87176E-03 Markov E=    -406.5407933     t=   718855.2
Qu     178123 E=     -394.5197656812 steps=  830 RMS= 0.67912E-03 Markov E=    -406.5893435     t=   718858.0
Qu     178124 E=     -406.0752386784 steps=  997 RMS= 0.95889E-03 Markov E=    -406.5893435     t=   718861.8
Qu     178125 E=     -390.9564192574 steps=  473 RMS= 0.91285E-03 Markov E=    -406.0752387     t=   718863.2
Qu     178126 E=     -406.0751844281 steps=  291 RMS= 0.92068E-03 Markov E=    -406.0752387     t=   718864.0
Qu     178127 E=     -391.3458794672 steps=  487 RMS= 0.91851E-03 Markov E=    -406.0751844     t=   718865.5
Qu     178128 E=     -404.3105604495 steps=  808 RMS= 0.80144E-03 Markov E=    -406.0751844     t=   718868.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178129  did not converge
Qu     178129 E=   426670.1666861654 steps= 8637 RMS= 0.12858E-01 Markov E=    -404.3105604     t=   718906.5
Qu     178130 E=     -404.3313484855 steps=  731 RMS= 0.76585E-03 Markov E=    -404.3105604     t=   718909.1
Qu     178131 E=     -404.2869062614 steps=  348 RMS= 0.99310E-03 Markov E=    -404.3313485     t=   718910.0
Qu     178132 E=     -404.2988260228 steps=  666 RMS= 0.98279E-03 Markov E=    -404.2869063     t=   718912.3
Qu     178133 E=     -401.3350007882 steps=  479 RMS= 0.75882E-03 Markov E=    -404.2988260     t=   718913.7
Qu     178134 E=     -399.2802610300 steps=  451 RMS= 0.70518E-03 Markov E=    -404.2988260     t=   718915.0
Qu     178135 E=     -407.1123758431 steps=  662 RMS= 0.97827E-03 Markov E=    -404.2988260     t=   718917.2
Qu     178136 E=     -404.2870130460 steps=  542 RMS= 0.70968E-03 Markov E=    -407.1123758     t=   718919.0
Qu     178137 E=     -385.6658372380 steps=  733 RMS= 0.99496E-03 Markov E=    -407.1123758     t=   718921.5
Qu     178138 E=     -404.2879760204 steps=  718 RMS= 0.79367E-03 Markov E=    -407.1123758     t=   718924.0
Qu     178139 E=     -409.0918559647 steps=  396 RMS= 0.99144E-03 Markov E=    -404.2879760     t=   718925.0
Qu     178140 E=     -408.4015090706 steps=  462 RMS= 0.97378E-03 Markov E=    -409.0918560     t=   718926.4
Qu     178141 E=     -410.7785855089 steps=  553 RMS= 0.89520E-03 Markov E=    -408.4015091     t=   718928.1
Qu     178142 E=     -399.6909517010 steps=  698 RMS= 0.84678E-03 Markov E=    -410.7785855     t=   718930.5
Qu     178143 E=     -385.6534777288 steps=  554 RMS= 0.79739E-03 Markov E=    -410.7785855     t=   718932.2
Qu     178144 E=     -374.1493167804 steps=  585 RMS= 0.76982E-03 Markov E=    -410.7785855     t=   718934.1
Qu     178145 E=     -404.5699178403 steps=  435 RMS= 0.95324E-03 Markov E=    -410.7785855     t=   718935.4
Qu     178146 E=     -410.7785602434 steps=  500 RMS= 0.88999E-03 Markov E=    -410.7785855     t=   718936.9
Qu     178147 E=     -404.5778203821 steps=  651 RMS= 0.77538E-03 Markov E=    -410.7785602     t=   718939.0
Qu     178148 E=     -410.7785831769 steps=  418 RMS= 0.89314E-03 Markov E=    -410.7785602     t=   718940.2
Qu     178149 E=     -395.7717681351 steps=  600 RMS= 0.91814E-03 Markov E=    -410.7785832     t=   718942.2
Qu     178150 E=     -396.4255830953 steps=  545 RMS= 0.95078E-03 Markov E=    -410.7785832     t=   718943.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     178151 E=     -408.4008524358 steps=  549 RMS= 0.93985E-03 Markov E=    -410.7785832     t=   718945.6
Qu     178152 E=     -402.0234968998 steps=  345 RMS= 0.96116E-03 Markov E=    -410.7785832     t=   718946.5
Qu     178153 E=     -404.5775344574 steps=  745 RMS= 0.96792E-03 Markov E=    -410.7785832     t=   718949.1
Qu     178154 E=     -409.0918600988 steps=  366 RMS= 0.72132E-03 Markov E=    -410.7785832     t=   718950.1
Qu     178155 E=     -408.4008528426 steps=  484 RMS= 0.79518E-03 Markov E=    -410.7785832     t=   718951.6
Qu     178156 E=     -408.4008558578 steps=  488 RMS= 0.96156E-03 Markov E=    -410.7785832     t=   718953.1
Qu     178157 E=     -410.7785772717 steps=  295 RMS= 0.75321E-03 Markov E=    -410.7785832     t=   718953.8
Qu     178158 E=     -404.5699286480 steps=  594 RMS= 0.91389E-03 Markov E=    -410.7785773     t=   718955.8
Qu     178159 E=     -404.6427147154 steps=  770 RMS= 0.93802E-03 Markov E=    -410.7785773     t=   718958.5
Qu     178160 E=     -394.3401923750 steps=  432 RMS= 0.89356E-03 Markov E=    -410.7785773     t=   718959.7
Qu     178161 E=     -392.5012157550 steps=  461 RMS= 0.98514E-03 Markov E=    -410.7785773     t=   718961.0
Qu     178162 E=     -404.5699412757 steps=  510 RMS= 0.99637E-03 Markov E=    -410.7785773     t=   718962.6
Qu     178163 E=     -387.8409669249 steps=  653 RMS= 0.66217E-03 Markov E=    -410.7785773     t=   718964.8
Qu     178164 E=     -404.5699388228 steps=  357 RMS= 0.78063E-03 Markov E=    -410.7785773     t=   718965.7
Qu     178165 E=     -404.5699349579 steps=  657 RMS= 0.76047E-03 Markov E=    -410.7785773     t=   718967.9
Qu     178166 E=     -406.5776705443 steps=  685 RMS= 0.99230E-03 Markov E=    -410.7785773     t=   718970.2
Qu     178167 E=     -391.0279206287 steps=  703 RMS= 0.91086E-03 Markov E=    -410.7785773     t=   718972.6
Qu     178168 E=     -395.7717875682 steps=  493 RMS= 0.40263E-03 Markov E=    -410.7785773     t=   718974.1
Qu     178169 E=     -404.5697838378 steps=  741 RMS= 0.87288E-03 Markov E=    -410.7785773     t=   718976.6
Qu     178170 E=     -395.9389910306 steps=  837 RMS= 0.99022E-03 Markov E=    -410.7785773     t=   718979.5
Qu     178171 E=     3310.6007090967 steps=  536 RMS= 0.97642E-03 Markov E=    -410.7785773     t=   718981.2
Qu     178172 E=     -404.5708594666 steps=  689 RMS= 0.83259E-03 Markov E=    -410.7785773     t=   718983.5
Qu     178173 E=     -399.1835394824 steps=  567 RMS= 0.98353E-03 Markov E=    -410.7785773     t=   718985.4
WARNING - Quench  178174  did not converge
Qu     178174 E=  1045298.6987496650 steps=10000 RMS=  7.8088     Markov E=    -410.7785773     t=   719029.6
Qu     178175 E=     -408.4007751825 steps=  307 RMS= 0.87994E-03 Markov E=    -410.7785773     t=   719030.4
Qu     178176 E=     -392.6005092981 steps=  764 RMS= 0.86794E-03 Markov E=    -410.7785773     t=   719033.0
Qu     178177 E=     -396.4318636158 steps=  520 RMS= 0.93372E-03 Markov E=    -410.7785773     t=   719034.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178178  did not converge
Qu     178178 E=     -383.8695477704 steps=  987 RMS= 0.80398E-02 Markov E=    -410.7785773     t=   719038.2
Qu     178179 E=     -408.4008520027 steps=  586 RMS= 0.81291E-03 Markov E=    -410.7785773     t=   719040.1
Qu     178180 E=     -408.4008484434 steps=  638 RMS= 0.98099E-03 Markov E=    -410.7785773     t=   719042.3
Qu     178181 E=     -409.0918613537 steps=  369 RMS= 0.97365E-03 Markov E=    -410.7785773     t=   719043.2
Qu     178182 E=     -404.5901874951 steps=  832 RMS= 0.83579E-03 Markov E=    -410.7785773     t=   719046.2
Qu     178183 E=     -404.5699327146 steps=  584 RMS= 0.86598E-03 Markov E=    -410.7785773     t=   719048.1
Qu     178184 E=     -401.6127180717 steps=  495 RMS= 0.95199E-03 Markov E=    -410.7785773     t=   719049.6
Qu     178185 E=     -398.6515262463 steps=  641 RMS= 0.91763E-03 Markov E=    -410.7785773     t=   719051.7
Qu     178186 E=     -408.4008604428 steps=  525 RMS= 0.76656E-03 Markov E=    -410.7785773     t=   719053.3
Qu     178187 E=     -404.5699231808 steps=  574 RMS= 0.91604E-03 Markov E=    -410.7785773     t=   719055.2
Qu     178188 E=     -409.0918543567 steps=  352 RMS= 0.96293E-03 Markov E=    -410.7785773     t=   719056.1
WARNING - Quench  178189  did not converge
Qu     178189 E=   912841.1860856212 steps=10000 RMS=  3.0943     Markov E=    -410.7785773     t=   719100.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178190  did not converge
Qu     178190 E=  1014857.7486578670 steps= 6829 RMS= 0.16651E-01 Markov E=    -410.7785773     t=   719131.9
Qu     178191 E=     -408.8393718268 steps=  395 RMS= 0.97733E-03 Markov E=    -410.7785773     t=   719133.0
Qu     178192 E=     -401.5521709929 steps=  481 RMS= 0.84012E-03 Markov E=    -410.7785773     t=   719134.4
Qu     178193 E=     -377.5976652850 steps=  904 RMS= 0.75875E-03 Markov E=    -410.7785773     t=   719137.8
Qu     178194 E=     -398.5301010392 steps=  663 RMS= 0.94751E-03 Markov E=    -410.7785773     t=   719140.0
Qu     178195 E=     -408.4008410194 steps=  410 RMS= 0.80419E-03 Markov E=    -410.7785773     t=   719141.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178196  did not converge
Qu     178196 E=   414168.8631134465 steps= 8675 RMS= 0.47477E-02 Markov E=    -410.7785773     t=   719180.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178197  did not converge
Qu     178197 E=   418578.8308971694 steps= 4845 RMS= 0.32283E-02 Markov E=    -410.7785773     t=   719202.7
WARNING - Quench  178198  did not converge
Qu     178198 E=   912840.7534574623 steps=10000 RMS= 0.36485     Markov E=    -410.7785773     t=   719247.2
Qu     178199 E=     -408.4008556428 steps=  580 RMS= 0.91464E-03 Markov E=    -410.7785773     t=   719249.1
Qu     178200 E=     -395.7647891858 steps=  503 RMS= 0.97662E-03 Markov E=    -410.7785773     t=   719250.6
Acceptance ratio for previous     50 steps=  0.0200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     178201 E=     -406.0678022689 steps=  317 RMS= 0.72711E-03 Markov E=    -410.7785773     t=   719251.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178202  did not converge
Qu     178202 E=   606384.9598510929 steps= 6130 RMS= 0.87890E-01 Markov E=    -410.7785773     t=   719279.8
Qu     178203 E=     -408.4008499879 steps=  458 RMS= 0.89540E-03 Markov E=    -410.7785773     t=   719281.1
Qu     178204 E=     -408.4008477020 steps=  325 RMS= 0.69022E-03 Markov E=    -408.4008500     t=   719281.9
Qu     178205 E=     -408.4008498185 steps=  399 RMS= 0.84007E-03 Markov E=    -408.4008477     t=   719283.0
Qu     178206 E=     -408.4008254529 steps=  333 RMS= 0.88663E-03 Markov E=    -408.4008498     t=   719283.9
Qu     178207 E=     -406.5776736068 steps=  683 RMS= 0.83662E-03 Markov E=    -408.4008255     t=   719286.3
Qu     178208 E=     -408.4008520329 steps=  654 RMS= 0.99277E-03 Markov E=    -408.4008255     t=   719288.5
Qu     178209 E=     -395.7717651999 steps=  701 RMS= 0.86020E-03 Markov E=    -408.4008520     t=   719290.9
Qu     178210 E=     -403.6074924817 steps=  461 RMS= 0.84252E-03 Markov E=    -408.4008520     t=   719292.2
WARNING - Quench  178211  did not converge
Qu     178211 E=  1045301.1243680840 steps=10000 RMS=  1.7001     Markov E=    -408.4008520     t=   719336.5
Qu     178212 E=     -408.4008029064 steps=  326 RMS= 0.84462E-03 Markov E=    -408.4008520     t=   719337.3
Qu     178213 E=     -408.4008506565 steps=  362 RMS= 0.83347E-03 Markov E=    -408.4008029     t=   719338.3
Qu     178214 E=     -408.4008446400 steps=  723 RMS= 0.90074E-03 Markov E=    -408.4008507     t=   719340.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178215  did not converge
Qu     178215 E=   971338.5920438292 steps= 7813 RMS= 0.22589E-01 Markov E=    -408.4008446     t=   719376.7
Qu     178216 E=     -393.1951745569 steps=  623 RMS= 0.58854E-03 Markov E=    -408.4008446     t=   719378.8
Qu     178217 E=     -401.5521747534 steps=  625 RMS= 0.80102E-03 Markov E=    -408.4008446     t=   719380.9
Qu     178218 E=     -401.3398257093 steps=  496 RMS= 0.88411E-03 Markov E=    -408.4008446     t=   719382.5
Qu     178219 E=     -386.7092142974 steps=  857 RMS= 0.92705E-03 Markov E=    -408.4008446     t=   719385.6
Qu     178220 E=     -408.4008511593 steps=  324 RMS= 0.92439E-03 Markov E=    -408.4008446     t=   719386.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178221  did not converge
Qu     178221 E=     -386.8512081546 steps=  997 RMS= 0.23346E-02 Markov E=    -408.4008512     t=   719390.1
Qu     178222 E=     -399.6283470615 steps=  489 RMS= 0.87589E-03 Markov E=    -408.4008512     t=   719391.6
Qu     178223 E=     -408.4008612315 steps=  494 RMS= 0.77952E-03 Markov E=    -408.4008512     t=   719393.1
Qu     178224 E=     -394.4712591095 steps=  870 RMS= 0.76775E-03 Markov E=    -408.4008612     t=   719396.2
Qu     178225 E=     -401.5521817230 steps=  448 RMS= 0.97957E-03 Markov E=    -408.4008612     t=   719397.5
Qu     178226 E=     -398.9570896670 steps=  429 RMS= 0.92416E-03 Markov E=    -408.4008612     t=   719398.7
Qu     178227 E=     -410.7785854888 steps=  499 RMS= 0.90726E-03 Markov E=    -408.4008612     t=   719400.2
Qu     178228 E=     -401.5521791735 steps=  431 RMS= 0.88471E-03 Markov E=    -410.7785855     t=   719401.5
Qu     178229 E=     -404.5699843192 steps=  661 RMS= 0.99596E-03 Markov E=    -410.7785855     t=   719403.7
Qu     178230 E=     -408.7150430851 steps=  590 RMS= 0.99357E-03 Markov E=    -410.7785855     t=   719405.6
Qu     178231 E=     -401.5521840093 steps=  436 RMS= 0.90818E-03 Markov E=    -410.7785855     t=   719406.9
Qu     178232 E=     -404.5699390264 steps=  599 RMS= 0.74131E-03 Markov E=    -410.7785855     t=   719408.8
Qu     178233 E=     -404.5699126021 steps=  536 RMS= 0.99101E-03 Markov E=    -410.7785855     t=   719410.5
Qu     178234 E=     -395.6767109789 steps=  565 RMS= 0.70112E-03 Markov E=    -410.7785855     t=   719412.3
Qu     178235 E=     -410.7785315593 steps=  275 RMS= 0.96009E-03 Markov E=    -410.7785855     t=   719413.0
Qu     178236 E=     -401.5521879285 steps=  729 RMS= 0.86372E-03 Markov E=    -410.7785316     t=   719415.5
Qu     178237 E=     -406.0678072370 steps=  375 RMS= 0.51674E-03 Markov E=    -410.7785316     t=   719416.6
Qu     178238 E=     -408.4008414350 steps=  531 RMS= 0.86665E-03 Markov E=    -410.7785316     t=   719418.3
Qu     178239 E=     -410.7785414752 steps=  373 RMS= 0.95806E-03 Markov E=    -410.7785316     t=   719419.3
Qu     178240 E=     -404.4568541018 steps=  718 RMS= 0.98385E-03 Markov E=    -410.7785415     t=   719421.7
Qu     178241 E=     -381.8882336928 steps= 1108 RMS= 0.85568E-03 Markov E=    -410.7785415     t=   719425.9
Qu     178242 E=     -404.5697531701 steps=  705 RMS= 0.79027E-03 Markov E=    -410.7785415     t=   719428.3
Qu     178243 E=     -406.5776734890 steps=  640 RMS= 0.82216E-03 Markov E=    -410.7785415     t=   719430.5
Qu     178244 E=     -406.7001868102 steps=  389 RMS= 0.68574E-03 Markov E=    -410.7785415     t=   719431.5
Qu     178245 E=     -402.9064362807 steps=  572 RMS= 0.98653E-03 Markov E=    -410.7785415     t=   719433.4
Qu     178246 E=     -396.8349788545 steps=  824 RMS= 0.81139E-03 Markov E=    -410.7785415     t=   719436.3
Qu     178247 E=     -408.7150138501 steps=  504 RMS= 0.92232E-03 Markov E=    -410.7785415     t=   719437.8
Qu     178248 E=     -409.0918583879 steps=  698 RMS= 0.74428E-03 Markov E=    -408.7150139     t=   719440.3
Qu     178249 E=     -407.1548273044 steps=  734 RMS= 0.99145E-03 Markov E=    -409.0918584     t=   719442.9
Qu     178250 E=     -383.2041753819 steps=  804 RMS= 0.73303E-03 Markov E=    -409.0918584     t=   719445.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     178251 E=     -409.0918546609 steps=  312 RMS= 0.92718E-03 Markov E=    -409.0918584     t=   719446.5
Qu     178252 E=     -409.0918383886 steps=  344 RMS= 0.90829E-03 Markov E=    -409.0918547     t=   719447.5
Qu     178253 E=     -409.0918739885 steps=  759 RMS= 0.72886E-03 Markov E=    -409.0918384     t=   719450.2
Qu     178254 E=     -382.5929748411 steps=  641 RMS= 0.60100E-03 Markov E=    -409.0918740     t=   719452.3
Qu     178255 E=     -395.3921908089 steps=  678 RMS= 0.98688E-03 Markov E=    -409.0918740     t=   719454.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178256  did not converge
Qu     178256 E=  1063711.4690084430 steps= 5552 RMS= 0.22780E-01 Markov E=    -409.0918740     t=   719480.1
Qu     178257 E=     2983.4686333934 steps=  719 RMS= 0.88960E-03 Markov E=    -409.0918740     t=   719482.6
Qu     178258 E=     -387.4131346826 steps=  954 RMS= 0.83922E-03 Markov E=    -409.0918740     t=   719486.1
WARNING - Quench  178259  did not converge
Qu     178259 E=   419319.7959447577 steps=10000 RMS= 0.55064     Markov E=    -409.0918740     t=   719530.1
Qu     178260 E=     -398.6081286684 steps=  352 RMS= 0.78397E-03 Markov E=    -409.0918740     t=   719531.0
Qu     178261 E=     -398.5366135637 steps=  620 RMS= 0.71635E-03 Markov E=    -409.0918740     t=   719533.1
Qu     178262 E=     -400.9864422942 steps=  388 RMS= 0.87471E-03 Markov E=    -409.0918740     t=   719534.1
Qu     178263 E=     -409.0918680017 steps=  716 RMS= 0.61579E-03 Markov E=    -409.0918740     t=   719536.7
Qu     178264 E=     -409.1549652339 steps=  867 RMS= 0.68916E-03 Markov E=    -409.0918680     t=   719539.9
Qu     178265 E=     -409.0918677607 steps=  779 RMS= 0.80399E-03 Markov E=    -409.1549652     t=   719542.6
Qu     178266 E=     -409.1014873723 steps=  736 RMS= 0.81695E-03 Markov E=    -409.0918678     t=   719545.2
Qu     178267 E=     -398.5366257250 steps=  495 RMS= 0.90393E-03 Markov E=    -409.1014874     t=   719546.7
Qu     178268 E=     -408.8393839072 steps=  408 RMS= 0.98245E-03 Markov E=    -409.1014874     t=   719547.9
Qu     178269 E=     -406.3024739081 steps=  638 RMS= 0.96547E-03 Markov E=    -408.8393839     t=   719550.0
Qu     178270 E=     -406.2500997325 steps=  490 RMS= 0.95256E-03 Markov E=    -408.8393839     t=   719551.5
Qu     178271 E=     -384.1137457850 steps=  836 RMS= 0.77856E-03 Markov E=    -408.8393839     t=   719554.5
WARNING - Quench  178272  did not converge
Qu     178272 E=   419322.6140372377 steps=10000 RMS=  1.1996     Markov E=    -408.8393839     t=   719598.7
Qu     178273 E=     -401.3350084596 steps=  466 RMS= 0.94781E-03 Markov E=    -408.8393839     t=   719600.0
Qu     178274 E=     -408.8393790966 steps=  376 RMS= 0.95819E-03 Markov E=    -408.8393839     t=   719601.1
Qu     178275 E=     -406.2501265960 steps=  471 RMS= 0.78408E-03 Markov E=    -408.8393791     t=   719602.5
Qu     178276 E=     -392.8126361917 steps=  736 RMS= 0.91138E-03 Markov E=    -408.8393791     t=   719605.0
Qu     178277 E=     -404.2870109605 steps=  769 RMS= 0.91945E-03 Markov E=    -408.8393791     t=   719607.7
Qu     178278 E=     -404.2869762482 steps=  574 RMS= 0.78146E-03 Markov E=    -408.8393791     t=   719609.5
Qu     178279 E=     -406.2501050614 steps=  436 RMS= 0.91931E-03 Markov E=    -408.8393791     t=   719610.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178280  did not converge
Qu     178280 E=     -400.9312267380 steps=  988 RMS= 0.10812     Markov E=    -408.8393791     t=   719614.6
Qu     178281 E=     -394.3151417128 steps=  778 RMS= 0.99116E-03 Markov E=    -408.8393791     t=   719617.3
Qu     178282 E=     -408.8393898196 steps=  394 RMS= 0.83871E-03 Markov E=    -408.8393791     t=   719618.4
Qu     178283 E=     -406.2501108714 steps=  424 RMS= 0.85520E-03 Markov E=    -408.8393898     t=   719619.6
Qu     178284 E=     -406.2501238572 steps=  583 RMS= 0.91058E-03 Markov E=    -408.8393898     t=   719621.5
Qu     178285 E=     -408.8393835270 steps=  430 RMS= 0.88149E-03 Markov E=    -408.8393898     t=   719622.7
Qu     178286 E=     -404.2870155894 steps=  660 RMS= 0.89083E-03 Markov E=    -408.8393835     t=   719624.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178287  did not converge
Qu     178287 E=   419322.5922986914 steps= 5713 RMS= 0.38448E-02 Markov E=    -408.8393835     t=   719650.5
Qu     178288 E=     -406.2501262446 steps=  431 RMS= 0.96354E-03 Markov E=    -408.8393835     t=   719651.8
Qu     178289 E=     -379.1706628175 steps=  985 RMS= 0.70554E-03 Markov E=    -408.8393835     t=   719656.6
Qu     178290 E=     -399.2794801372 steps=  454 RMS= 0.94300E-03 Markov E=    -408.8393835     t=   719658.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178291  did not converge
Qu     178291 E=   407368.8839950784 steps= 6938 RMS= 0.15319E-01 Markov E=    -408.8393835     t=   719690.0
Qu     178292 E=     -408.8393266192 steps=  319 RMS= 0.96261E-03 Markov E=    -408.8393835     t=   719690.8
Qu     178293 E=     -395.2155602345 steps=  377 RMS= 0.92678E-03 Markov E=    -408.8393266     t=   719691.8
Qu     178294 E=     -409.0918653455 steps=  502 RMS= 0.88096E-03 Markov E=    -408.8393266     t=   719693.4
Qu     178295 E=     -409.0918393261 steps=  304 RMS= 0.93201E-03 Markov E=    -409.0918653     t=   719694.1
Qu     178296 E=     -409.0918684999 steps=  490 RMS= 0.87091E-03 Markov E=    -409.0918393     t=   719695.6
Qu     178297 E=     -396.3801892061 steps=  698 RMS= 0.78809E-03 Markov E=    -409.0918685     t=   719698.0
Qu     178298 E=     -386.7186788097 steps=  637 RMS= 0.98421E-03 Markov E=    -409.0918685     t=   719700.1
Qu     178299 E=     -409.0918697318 steps=  490 RMS= 0.97138E-03 Markov E=    -409.0918685     t=   719701.6
Qu     178300 E=     -409.0918575679 steps=  894 RMS= 0.80047E-03 Markov E=    -409.0918697     t=   719705.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     178301 E=     -409.0918605676 steps=  366 RMS= 0.82412E-03 Markov E=    -409.0918576     t=   719706.0
Qu     178302 E=     -390.4979859989 steps=  455 RMS= 0.94750E-03 Markov E=    -409.0918606     t=   719707.3
Qu     178303 E=     -409.0918726558 steps=  614 RMS= 0.68091E-03 Markov E=    -409.0918606     t=   719709.4
Qu     178304 E=     -404.2870112951 steps=  659 RMS= 0.96803E-03 Markov E=    -409.0918727     t=   719711.6
Qu     178305 E=     -375.3561388418 steps=  651 RMS= 0.95841E-03 Markov E=    -409.0918727     t=   719713.8
Qu     178306 E=     -409.0918443074 steps=  293 RMS= 0.97067E-03 Markov E=    -409.0918727     t=   719714.5
Qu     178307 E=     -402.9064864487 steps=  667 RMS= 0.89466E-03 Markov E=    -409.0918443     t=   719716.8
Qu     178308 E=     -404.5699183294 steps=  748 RMS= 0.94897E-03 Markov E=    -409.0918443     t=   719719.4
Qu     178309 E=     -409.0918549993 steps=  366 RMS= 0.76142E-03 Markov E=    -409.0918443     t=   719720.4
Qu     178310 E=     -408.8899187070 steps=  841 RMS= 0.92562E-03 Markov E=    -409.0918550     t=   719723.4
Qu     178311 E=     -399.4347092372 steps=  511 RMS= 0.92420E-03 Markov E=    -408.8899187     t=   719724.9
Qu     178312 E=     -400.5099345718 steps=  566 RMS= 0.88986E-03 Markov E=    -408.8899187     t=   719726.8
Qu     178313 E=     -399.8685413544 steps=  564 RMS= 0.84179E-03 Markov E=    -408.8899187     t=   719728.6
Qu     178314 E=     -409.0918719305 steps=  739 RMS= 0.79139E-03 Markov E=    -408.8899187     t=   719731.2
Qu     178315 E=     -399.8684998931 steps=  527 RMS= 0.98367E-03 Markov E=    -409.0918719     t=   719732.8
Qu     178316 E=     -398.5343857401 steps=  754 RMS= 0.56830E-03 Markov E=    -409.0918719     t=   719735.4
Qu     178317 E=     -379.6423250674 steps=  712 RMS= 0.89226E-03 Markov E=    -409.0918719     t=   719737.9
Qu     178318 E=     -409.0918777867 steps=  846 RMS= 0.75769E-03 Markov E=    -409.0918719     t=   719741.0
Qu     178319 E=     -380.4462809664 steps=  880 RMS= 0.77726E-03 Markov E=    -409.0918778     t=   719744.1
Qu     178320 E=     -393.0058562913 steps=  719 RMS= 0.98183E-03 Markov E=    -409.0918778     t=   719746.7
Qu     178321 E=     -409.0918169170 steps=  369 RMS= 0.87398E-03 Markov E=    -409.0918778     t=   719747.7
Qu     178322 E=     -399.4347083644 steps=  574 RMS= 0.88946E-03 Markov E=    -409.0918169     t=   719749.6
Qu     178323 E=     -409.0918401585 steps=  566 RMS= 0.89467E-03 Markov E=    -409.0918169     t=   719751.5
Qu     178324 E=     -393.5931270651 steps=  508 RMS= 0.87013E-03 Markov E=    -409.0918402     t=   719753.0
Qu     178325 E=     -409.0918274712 steps=  683 RMS= 0.79250E-03 Markov E=    -409.0918402     t=   719755.4
Qu     178326 E=     -409.0918306767 steps=  283 RMS= 0.89339E-03 Markov E=    -409.0918275     t=   719756.1
Qu     178327 E=     -409.0918517509 steps=  713 RMS= 0.66048E-03 Markov E=    -409.0918307     t=   719758.6
Qu     178328 E=     2105.6431425350 steps=  663 RMS= 0.91232E-03 Markov E=    -409.0918518     t=   719760.9
Qu     178329 E=     -404.5699096887 steps=  410 RMS= 0.99694E-03 Markov E=    -409.0918518     t=   719762.0
Qu     178330 E=     -394.1675755898 steps=  815 RMS= 0.97480E-03 Markov E=    -409.0918518     t=   719765.0
Qu     178331 E=     -410.7926864054 steps=  411 RMS= 0.87903E-03 Markov E=    -409.0918518     t=   719766.2
Qu     178332 E=     -407.4862246165 steps=  332 RMS= 0.98392E-03 Markov E=    -410.7926864     t=   719767.0
Qu     178333 E=     -402.9198129177 steps=  391 RMS= 0.87240E-03 Markov E=    -410.7926864     t=   719768.1
Qu     178334 E=     -389.1914077584 steps=  690 RMS= 0.80105E-03 Markov E=    -410.7926864     t=   719770.5
Qu     178335 E=     -405.3921619744 steps=  465 RMS= 0.98168E-03 Markov E=    -410.7926864     t=   719771.9
Qu     178336 E=     -402.7919081141 steps=  454 RMS= 0.79506E-03 Markov E=    -410.7926864     t=   719773.2
Qu     178337 E=     -397.0132750657 steps=  409 RMS= 0.97389E-03 Markov E=    -410.7926864     t=   719774.3
Qu     178338 E=     -410.7926777785 steps=  336 RMS= 0.92194E-03 Markov E=    -410.7926864     t=   719775.2
Qu     178339 E=     -402.6747318883 steps=  513 RMS= 0.88367E-03 Markov E=    -410.7926778     t=   719776.8
Qu     178340 E=     -402.5917367127 steps=  498 RMS= 0.99420E-03 Markov E=    -410.7926778     t=   719778.3
Qu     178341 E=     -397.7807333758 steps=  798 RMS= 0.84132E-03 Markov E=    -410.7926778     t=   719781.1
Qu     178342 E=     3331.3173727641 steps=  972 RMS= 0.66406E-03 Markov E=    -410.7926778     t=   719784.8
Qu     178343 E=     -410.7926979021 steps=  394 RMS= 0.77770E-03 Markov E=    -410.7926778     t=   719785.9
Qu     178344 E=     -408.8875211128 steps=  587 RMS= 0.99772E-03 Markov E=    -410.7926979     t=   719787.8
Qu     178345 E=     -410.7926862171 steps=  367 RMS= 0.96558E-03 Markov E=    -410.7926979     t=   719788.8
Qu     178346 E=     -392.8893023752 steps=  782 RMS= 0.87838E-03 Markov E=    -410.7926862     t=   719791.6
Qu     178347 E=     -394.8895684248 steps=  902 RMS= 0.69960E-03 Markov E=    -410.7926862     t=   719795.0
Qu     178348 E=     -393.6885812125 steps=  500 RMS= 0.94119E-03 Markov E=    -410.7926862     t=   719796.5
Qu     178349 E=     -410.7946003359 steps=  681 RMS= 0.64423E-03 Markov E=    -410.7926862     t=   719798.8
Qu     178350 E=     -410.7926944620 steps=  346 RMS= 0.89803E-03 Markov E=    -410.7946003     t=   719799.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     178351 E=     -410.7927000333 steps=  452 RMS= 0.87886E-03 Markov E=    -410.7926945     t=   719801.1
Qu     178352 E=     -408.8875253423 steps=  637 RMS= 0.94595E-03 Markov E=    -410.7927000     t=   719803.2
Qu     178353 E=     -379.3956620439 steps=  605 RMS= 0.98805E-03 Markov E=    -408.8875253     t=   719805.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178354  did not converge
Qu     178354 E=   426666.8877510489 steps= 7748 RMS= 0.10790E-01 Markov E=    -408.8875253     t=   719839.5
Qu     178355 E=     -402.6746451736 steps=  438 RMS= 0.93798E-03 Markov E=    -408.8875253     t=   719840.8
Qu     178356 E=     -410.7926774536 steps=  395 RMS= 0.84640E-03 Markov E=    -408.8875253     t=   719841.9
Qu     178357 E=     -375.2116988312 steps=  789 RMS= 0.95703E-03 Markov E=    -410.7926775     t=   719844.6
Qu     178358 E=     -410.7926873644 steps=  517 RMS= 0.83039E-03 Markov E=    -410.7926775     t=   719846.2
Qu     178359 E=     -410.8059559514 steps=  693 RMS= 0.86810E-03 Markov E=    -410.7926874     t=   719848.6
Qu     178360 E=     -410.7926723014 steps=  445 RMS= 0.99489E-03 Markov E=    -410.8059560     t=   719849.9
Qu     178361 E=     -410.7785798787 steps=  499 RMS= 0.88525E-03 Markov E=    -410.7926723     t=   719851.4
Qu     178362 E=     -406.0677935039 steps=  770 RMS= 0.82434E-03 Markov E=    -410.7785799     t=   719854.3
Qu     178363 E=     -408.7193284114 steps=  721 RMS= 0.98806E-03 Markov E=    -406.0677935     t=   719856.8
Qu     178364 E=     -401.5521886190 steps=  442 RMS= 0.94627E-03 Markov E=    -408.7193284     t=   719858.0
Qu     178365 E=     -402.9236466261 steps=  661 RMS= 0.90497E-03 Markov E=    -408.7193284     t=   719860.2
Qu     178366 E=     -404.5700973616 steps=  421 RMS= 0.62016E-03 Markov E=    -408.7193284     t=   719861.4
Qu     178367 E=     -401.5521437021 steps=  414 RMS= 0.99320E-03 Markov E=    -408.7193284     t=   719862.6
Qu     178368 E=     -400.2633722791 steps=  684 RMS= 0.76000E-03 Markov E=    -408.7193284     t=   719864.9
Qu     178369 E=     -397.2596234388 steps=  450 RMS= 0.95871E-03 Markov E=    -408.7193284     t=   719866.2
Qu     178370 E=     -404.5699299415 steps=  789 RMS= 0.98305E-03 Markov E=    -408.7193284     t=   719869.0
Qu     178371 E=     -406.5776682963 steps=  592 RMS= 0.93215E-03 Markov E=    -408.7193284     t=   719871.0
Qu     178372 E=     -397.0263109649 steps=  504 RMS= 0.98466E-03 Markov E=    -406.5776683     t=   719872.5
Qu     178373 E=     -396.5169837795 steps=  842 RMS= 0.85066E-03 Markov E=    -406.5776683     t=   719875.5
Qu     178374 E=     -396.4317515120 steps=  399 RMS= 0.97650E-03 Markov E=    -406.5776683     t=   719876.6
Qu     178375 E=     -402.9185750386 steps=  722 RMS= 0.39036E-03 Markov E=    -406.5776683     t=   719879.0
Qu     178376 E=     -395.7717770212 steps=  677 RMS= 0.72346E-03 Markov E=    -406.5776683     t=   719881.3
Qu     178377 E=     -406.5776705006 steps=  476 RMS= 0.74017E-03 Markov E=    -406.5776683     t=   719882.8
Qu     178378 E=     -402.1623751554 steps=  710 RMS= 0.95537E-03 Markov E=    -406.5776705     t=   719885.2
Qu     178379 E=     -406.5776723929 steps=  567 RMS= 0.83288E-03 Markov E=    -406.5776705     t=   719887.0
Qu     178380 E=     -397.2862790088 steps=  654 RMS= 0.96018E-03 Markov E=    -406.5776724     t=   719889.2
Qu     178381 E=     -406.5776773741 steps=  632 RMS= 0.65633E-03 Markov E=    -406.5776724     t=   719891.3
Qu     178382 E=     -402.9064345604 steps=  356 RMS= 0.94516E-03 Markov E=    -406.5776774     t=   719892.3
Qu     178383 E=     -408.4008570674 steps=  476 RMS= 0.72606E-03 Markov E=    -406.5776774     t=   719893.7
Qu     178384 E=     -401.6929424695 steps=  360 RMS= 0.97913E-03 Markov E=    -408.4008571     t=   719894.6
Qu     178385 E=     -408.4008501354 steps=  338 RMS= 0.89807E-03 Markov E=    -408.4008571     t=   719895.5
Qu     178386 E=     -407.0224991072 steps=  520 RMS= 0.94536E-03 Markov E=    -408.4008501     t=   719897.2
Qu     178387 E=     -397.9513936532 steps=  464 RMS= 0.85414E-03 Markov E=    -408.4008501     t=   719898.5
Qu     178388 E=     1198.4353935274 steps=  846 RMS= 0.95624E-03 Markov E=    -408.4008501     t=   719901.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178389  did not converge
Qu     178389 E=  1063709.1128329920 steps= 5630 RMS= 0.11134E-01 Markov E=    -408.4008501     t=   719927.3
Qu     178390 E=     -408.4008478154 steps=  339 RMS= 0.81775E-03 Markov E=    -408.4008501     t=   719928.1
Qu     178391 E=     -387.7886459181 steps=  987 RMS= 0.57277E-03 Markov E=    -408.4008478     t=   719931.8
Qu     178392 E=     -404.5719745844 steps=  653 RMS= 0.93224E-03 Markov E=    -408.4008478     t=   719934.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178393  did not converge
Qu     178393 E=   418578.2493711315 steps= 3946 RMS= 0.59247E-02 Markov E=    -404.5719746     t=   719951.9
Qu     178394 E=     -404.5957450040 steps=  712 RMS= 0.79917E-03 Markov E=    -404.5719746     t=   719954.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178395  did not converge
Qu     178395 E=   969201.5306413454 steps= 9808 RMS= 0.18907E-01 Markov E=    -404.5957450     t=   719999.0
Qu     178396 E=     -397.1287006749 steps=  603 RMS= 0.90764E-03 Markov E=    -404.5957450     t=   720001.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178397  did not converge
Qu     178397 E=   426669.3685954146 steps= 3974 RMS= 0.11959E-01 Markov E=    -404.5957450     t=   720019.2
Qu     178398 E=     -402.9064413448 steps=  409 RMS= 0.89956E-03 Markov E=    -404.5957450     t=   720020.4
Qu     178399 E=     -403.8522842893 steps=  341 RMS= 0.91246E-03 Markov E=    -402.9064413     t=   720021.3
Qu     178400 E=     -402.9064463766 steps=  402 RMS= 0.87890E-03 Markov E=    -403.8522843     t=   720022.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     178401 E=     -410.7785586692 steps=  307 RMS= 0.84985E-03 Markov E=    -403.8522843     t=   720023.2
Qu     178402 E=     -395.8476721176 steps=  499 RMS= 0.99516E-03 Markov E=    -410.7785587     t=   720024.7
Qu     178403 E=     -396.7900592202 steps=  481 RMS= 0.86648E-03 Markov E=    -410.7785587     t=   720026.2
Qu     178404 E=     -410.7785601953 steps=  351 RMS= 0.92080E-03 Markov E=    -410.7785587     t=   720027.1
Qu     178405 E=     -383.7630590885 steps=  685 RMS= 0.69264E-03 Markov E=    -410.7785602     t=   720029.4
Qu     178406 E=     -398.4665125038 steps=  666 RMS= 0.85270E-03 Markov E=    -410.7785602     t=   720031.7
WARNING - Quench  178407  did not converge
Qu     178407 E=  1019781.2700512970 steps=10000 RMS=  1.3578     Markov E=    -410.7785602     t=   720077.3
Qu     178408 E=     -404.5699418344 steps=  569 RMS= 0.93499E-03 Markov E=    -410.7785602     t=   720079.1
Qu     178409 E=     -393.9129835357 steps=  736 RMS= 0.83096E-03 Markov E=    -410.7785602     t=   720081.7
Qu     178410 E=     -406.7001764176 steps=  277 RMS= 0.85992E-03 Markov E=    -410.7785602     t=   720082.4
Qu     178411 E=     -399.6659337610 steps=  531 RMS= 0.85356E-03 Markov E=    -410.7785602     t=   720084.1
Qu     178412 E=     -408.7202624898 steps=  626 RMS= 0.97404E-03 Markov E=    -410.7785602     t=   720086.2
Qu     178413 E=     -395.0417589337 steps=  574 RMS= 0.91453E-03 Markov E=    -410.7785602     t=   720088.0
Qu     178414 E=     -397.8958989896 steps=  707 RMS= 0.92374E-03 Markov E=    -410.7785602     t=   720090.4
Qu     178415 E=     -401.5521907319 steps=  428 RMS= 0.75746E-03 Markov E=    -410.7785602     t=   720091.6
Qu     178416 E=     -406.5776528284 steps=  688 RMS= 0.95443E-03 Markov E=    -410.7785602     t=   720094.0
Qu     178417 E=     -410.7785859152 steps=  624 RMS= 0.97567E-03 Markov E=    -410.7785602     t=   720096.1
Qu     178418 E=     -396.4368332886 steps=  573 RMS= 0.75840E-03 Markov E=    -410.7785859     t=   720097.9
Qu     178419 E=     -404.5781705551 steps=  550 RMS= 0.83229E-03 Markov E=    -410.7785859     t=   720099.6
Qu     178420 E=     -374.5677719152 steps=  677 RMS= 0.93000E-03 Markov E=    -410.7785859     t=   720101.7
Qu     178421 E=     -404.6631083560 steps=  433 RMS= 0.95468E-03 Markov E=    -410.7785859     t=   720102.9
Qu     178422 E=     -409.0918518669 steps=  338 RMS= 0.93188E-03 Markov E=    -410.7785859     t=   720103.8
Qu     178423 E=     -401.6278865517 steps=  494 RMS= 0.94930E-03 Markov E=    -410.7785859     t=   720105.3
Qu     178424 E=     -397.6121219539 steps=  422 RMS= 0.87946E-03 Markov E=    -410.7785859     t=   720106.5
Qu     178425 E=     -406.5776582403 steps=  628 RMS= 0.98011E-03 Markov E=    -410.7785859     t=   720108.6
Qu     178426 E=     -388.2673181711 steps=  523 RMS= 0.91414E-03 Markov E=    -410.7785859     t=   720110.2
Qu     178427 E=     -403.7689539517 steps=  640 RMS= 0.92169E-03 Markov E=    -410.7785859     t=   720112.4
Qu     178428 E=     -404.5699380967 steps=  387 RMS= 0.99999E-03 Markov E=    -410.7785859     t=   720113.5
Qu     178429 E=     -410.7785502070 steps=  263 RMS= 0.99227E-03 Markov E=    -410.7785859     t=   720114.1
Qu     178430 E=     -404.6065589017 steps=  699 RMS= 0.94000E-03 Markov E=    -410.7785502     t=   720116.5
Qu     178431 E=     3274.5072970759 steps=  575 RMS= 0.65679E-03 Markov E=    -410.7785502     t=   720118.4
Qu     178432 E=     -408.4008351110 steps=  391 RMS= 0.78250E-03 Markov E=    -410.7785502     t=   720119.4
Qu     178433 E=     -404.5699419282 steps=  648 RMS= 0.96127E-03 Markov E=    -410.7785502     t=   720121.6
Qu     178434 E=     -402.9848655025 steps=  719 RMS= 0.95638E-03 Markov E=    -410.7785502     t=   720124.1
Qu     178435 E=     -408.4008574998 steps=  658 RMS= 0.93620E-03 Markov E=    -410.7785502     t=   720126.3
Qu     178436 E=     -404.5699466238 steps=  641 RMS= 0.91564E-03 Markov E=    -410.7785502     t=   720128.5
Qu     178437 E=     -387.6394188087 steps=  831 RMS= 0.86221E-03 Markov E=    -410.7785502     t=   720131.3
Qu     178438 E=     -409.0918726257 steps=  575 RMS= 0.96614E-03 Markov E=    -410.7785502     t=   720133.2
Qu     178439 E=     -409.0918500639 steps=  357 RMS= 0.85842E-03 Markov E=    -409.0918726     t=   720134.2
Qu     178440 E=     -400.8531889981 steps=  364 RMS= 0.87537E-03 Markov E=    -409.0918501     t=   720135.1
Qu     178441 E=     -408.8393850298 steps=  395 RMS= 0.80765E-03 Markov E=    -409.0918501     t=   720136.2
Qu     178442 E=     -404.2869225657 steps=  610 RMS= 0.97628E-03 Markov E=    -408.8393850     t=   720138.2
Qu     178443 E=     -394.7320306238 steps=  724 RMS= 0.93639E-03 Markov E=    -408.8393850     t=   720140.8
Qu     178444 E=     -391.1402501049 steps=  548 RMS= 0.97834E-03 Markov E=    -408.8393850     t=   720142.5
Qu     178445 E=     -406.2500282314 steps=  555 RMS= 0.97415E-03 Markov E=    -408.8393850     t=   720144.3
Qu     178446 E=     -404.2870044016 steps=  646 RMS= 0.96641E-03 Markov E=    -406.2500282     t=   720146.5
Qu     178447 E=     -406.2501197828 steps=  377 RMS= 0.96652E-03 Markov E=    -406.2500282     t=   720147.5
Qu     178448 E=     -400.1750303603 steps=  533 RMS= 0.86691E-03 Markov E=    -406.2501198     t=   720149.2
Qu     178449 E=     -391.4456449916 steps=  428 RMS= 0.98067E-03 Markov E=    -406.2501198     t=   720150.4
Qu     178450 E=     -406.2500524637 steps=  372 RMS= 0.80745E-03 Markov E=    -406.2501198     t=   720151.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     178451 E=     -379.5606408363 steps=  818 RMS= 0.96585E-03 Markov E=    -406.2500525     t=   720154.3
Qu     178452 E=     -407.0356173641 steps=  649 RMS= 0.96477E-03 Markov E=    -406.2500525     t=   720156.4
Qu     178453 E=     -407.0162479678 steps=  789 RMS= 0.77672E-03 Markov E=    -407.0356174     t=   720159.2
Qu     178454 E=     -404.2870085218 steps=  492 RMS= 0.87711E-03 Markov E=    -407.0162480     t=   720160.7
Qu     178455 E=     -389.9605544628 steps=  729 RMS= 0.75653E-03 Markov E=    -407.0162480     t=   720163.3
Qu     178456 E=     -404.2870180374 steps=  756 RMS= 0.89783E-03 Markov E=    -407.0162480     t=   720166.0
Qu     178457 E=     -404.2869910258 steps=  449 RMS= 0.94243E-03 Markov E=    -407.0162480     t=   720167.3
Qu     178458 E=     -404.2870183093 steps=  838 RMS= 0.74757E-03 Markov E=    -404.2869910     t=   720170.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178459  did not converge
Qu     178459 E=   606384.0031260009 steps= 6808 RMS= 0.16599E-01 Markov E=    -404.2870183     t=   720201.4
Qu     178460 E=     -404.8302700285 steps=  498 RMS= 0.98977E-03 Markov E=    -404.2870183     t=   720202.9
Qu     178461 E=     -404.8302391333 steps=  343 RMS= 0.89689E-03 Markov E=    -404.8302700     t=   720203.8
WARNING - Quench  178462  did not converge
Qu     178462 E=  1019773.8841503580 steps=10000 RMS=  3.8927     Markov E=    -404.8302391     t=   720249.1
WARNING - Quench  178463  did not converge
Qu     178463 E=  1011013.2387642470 steps=10000 RMS= 0.12237     Markov E=    -404.8302391     t=   720294.6
Qu     178464 E=     -403.6089519116 steps=  345 RMS= 0.98623E-03 Markov E=    -404.8302391     t=   720295.4
Qu     178465 E=     -404.8313531927 steps=  696 RMS= 0.99259E-03 Markov E=    -403.6089519     t=   720297.8
Qu     178466 E=     -404.8301967412 steps=  629 RMS= 0.93905E-03 Markov E=    -404.8313532     t=   720299.9
Qu     178467 E=     -406.7854768346 steps=  720 RMS= 0.98712E-03 Markov E=    -404.8301967     t=   720302.4
Qu     178468 E=     -407.4816926783 steps=  529 RMS= 0.92701E-03 Markov E=    -406.7854768     t=   720304.1
Qu     178469 E=     -407.4816566379 steps=  305 RMS= 0.95277E-03 Markov E=    -407.4816927     t=   720304.9
Qu     178470 E=     -404.8302453897 steps=  401 RMS= 0.84854E-03 Markov E=    -407.4816566     t=   720306.0
Qu     178471 E=     -407.4816998327 steps=  490 RMS= 0.81384E-03 Markov E=    -407.4816566     t=   720307.5
Qu     178472 E=     -404.8302642382 steps=  440 RMS= 0.81392E-03 Markov E=    -407.4816998     t=   720308.7
Qu     178473 E=     -399.2990341100 steps=  958 RMS= 0.70723E-03 Markov E=    -407.4816998     t=   720312.2
Qu     178474 E=     -401.7915759190 steps=  389 RMS= 0.91069E-03 Markov E=    -407.4816998     t=   720313.2
Qu     178475 E=     -409.6508821403 steps=  481 RMS= 0.86635E-03 Markov E=    -407.4816998     t=   720314.7
Qu     178476 E=     -409.6508834250 steps=  639 RMS= 0.88917E-03 Markov E=    -409.6508821     t=   720316.9
Qu     178477 E=     -409.6508698535 steps=  362 RMS= 0.64837E-03 Markov E=    -409.6508834     t=   720317.9
WARNING - Quench  178478  did not converge
Qu     178478 E=   969203.2363106102 steps=10000 RMS= 0.13965     Markov E=    -409.6508699     t=   720363.5
Qu     178479 E=     -409.6508726214 steps=  747 RMS= 0.97777E-03 Markov E=    -409.6508699     t=   720366.2
Qu     178480 E=     -406.6971057030 steps=  449 RMS= 0.98592E-03 Markov E=    -409.6508726     t=   720367.5
Qu     178481 E=     -400.9859361017 steps=  701 RMS= 0.97469E-03 Markov E=    -409.6508726     t=   720369.9
Qu     178482 E=     -409.6508414475 steps=  676 RMS= 0.98391E-03 Markov E=    -409.6508726     t=   720372.3
WARNING - Quench  178483  did not converge
Qu     178483 E=  1031953.0388152510 steps=10000 RMS= 0.56731     Markov E=    -409.6508414     t=   720417.3
Qu     178484 E=     2093.2383824779 steps=  600 RMS= 0.88495E-03 Markov E=    -409.6508414     t=   720419.3
Qu     178485 E=     -385.4609063194 steps=  842 RMS= 0.70330E-03 Markov E=    -409.6508414     t=   720422.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178486  did not converge
Qu     178486 E=   426670.8710248173 steps= 6334 RMS= 0.30700E-02 Markov E=    -409.6508414     t=   720451.2
Qu     178487 E=     -409.3027959096 steps=  371 RMS= 0.91950E-03 Markov E=    -409.6508414     t=   720452.2
Qu     178488 E=     -406.5711680533 steps=  957 RMS= 0.57181E-03 Markov E=    -409.3027959     t=   720455.7
Qu     178489 E=     -395.2460190580 steps=  473 RMS= 0.86130E-03 Markov E=    -409.3027959     t=   720457.1
Qu     178490 E=     -406.7855868303 steps=  738 RMS= 0.62801E-03 Markov E=    -409.3027959     t=   720459.7
Qu     178491 E=     -400.1028109782 steps=  488 RMS= 0.98621E-03 Markov E=    -409.3027959     t=   720461.2
Qu     178492 E=     -407.1568294726 steps=  442 RMS= 0.89086E-03 Markov E=    -409.3027959     t=   720462.4
Qu     178493 E=     -406.7855400412 steps=  699 RMS= 0.90677E-03 Markov E=    -409.3027959     t=   720464.9
Qu     178494 E=     -406.7855367735 steps=  424 RMS= 0.95968E-03 Markov E=    -409.3027959     t=   720466.1
Qu     178495 E=     -402.4145253898 steps=  455 RMS= 0.93690E-03 Markov E=    -406.7855368     t=   720467.4
Qu     178496 E=     -397.3721681655 steps=  610 RMS= 0.98610E-03 Markov E=    -406.7855368     t=   720469.5
Qu     178497 E=     -406.7855734965 steps=  510 RMS= 0.86597E-03 Markov E=    -406.7855368     t=   720471.0
Qu     178498 E=     -409.3028006065 steps=  351 RMS= 0.93769E-03 Markov E=    -406.7855735     t=   720472.0
Qu     178499 E=     -409.3028006802 steps=  353 RMS= 0.94479E-03 Markov E=    -409.3028006     t=   720472.9
Qu     178500 E=     -406.7869898027 steps=  626 RMS= 0.95113E-03 Markov E=    -409.3028007     t=   720475.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178501  did not converge
Qu     178501 E=  1047010.0157912450 steps=  154 RMS=  254.50     Markov E=    -409.3028007     t=   720476.0
Qu     178502 E=     -394.6837733555 steps=  655 RMS= 0.67884E-03 Markov E=    -409.3028007     t=   720478.2
Qu     178503 E=     -398.8934909590 steps=  533 RMS= 0.71435E-03 Markov E=    -409.3028007     t=   720479.9
Qu     178504 E=     -409.3027975379 steps=  325 RMS= 0.97347E-03 Markov E=    -409.3028007     t=   720480.7
Qu     178505 E=   147111.3437718395 steps= 4445 RMS= 0.75200E-03 Markov E=    -409.3027975     t=   720500.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178506  did not converge
Qu     178506 E=  1740589.4417823090 steps= 9408 RMS= 0.71799E-01 Markov E=    -409.3027975     t=   720544.6
Qu     178507 E=     -407.4817142824 steps=  560 RMS= 0.94302E-03 Markov E=    -409.3027975     t=   720546.4
Qu     178508 E=     -404.4172109566 steps=  543 RMS= 0.95336E-03 Markov E=    -409.3027975     t=   720548.1
Qu     178509 E=     -398.8194112619 steps=  390 RMS= 0.90667E-03 Markov E=    -409.3027975     t=   720549.2
Qu     178510 E=     -406.7855673138 steps=  603 RMS= 0.96855E-03 Markov E=    -409.3027975     t=   720551.2
Qu     178511 E=     -406.7855854796 steps=  642 RMS= 0.65256E-03 Markov E=    -409.3027975     t=   720553.4
Qu     178512 E=     -406.7855779659 steps=  457 RMS= 0.97179E-03 Markov E=    -406.7855855     t=   720554.8
Qu     178513 E=     -409.3028080714 steps=  317 RMS= 0.82609E-03 Markov E=    -406.7855780     t=   720555.6
Qu     178514 E=     -406.7855309132 steps=  386 RMS= 0.98484E-03 Markov E=    -409.3028081     t=   720556.7
Qu     178515 E=     -409.3027836440 steps=  342 RMS= 0.90153E-03 Markov E=    -409.3028081     t=   720557.6
Qu     178516 E=     -406.7855493230 steps=  660 RMS= 0.96410E-03 Markov E=    -409.3027836     t=   720559.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178517  did not converge
Qu     178517 E=   418580.4563031701 steps= 6116 RMS= 0.47198E-02 Markov E=    -409.3027836     t=   720587.9
Qu     178518 E=     -409.3028001415 steps=  314 RMS= 0.84073E-03 Markov E=    -409.3027836     t=   720588.7
Qu     178519 E=     -384.4232284898 steps=  795 RMS= 0.65241E-03 Markov E=    -409.3028001     t=   720591.5
Qu     178520 E=     -409.3027917138 steps=  388 RMS= 0.94260E-03 Markov E=    -409.3028001     t=   720592.5
Qu     178521 E=     -404.8302652473 steps=  687 RMS= 0.93146E-03 Markov E=    -409.3027917     t=   720594.9
Qu     178522 E=     -391.8392858200 steps=  862 RMS= 0.71926E-03 Markov E=    -409.3027917     t=   720598.0
Qu     178523 E=     -406.7855772533 steps=  819 RMS= 0.98093E-03 Markov E=    -409.3027917     t=   720601.0
WARNING - Quench  178524  did not converge
Qu     178524 E=  1455090.5240036070 steps=10000 RMS= 0.63641     Markov E=    -409.3027917     t=   720647.7
Qu     178525 E=     -406.7855658212 steps=  505 RMS= 0.93540E-03 Markov E=    -409.3027917     t=   720649.2
Qu     178526 E=     -406.8344991489 steps=  727 RMS= 0.86065E-03 Markov E=    -409.3027917     t=   720651.7
Qu     178527 E=     -402.9714147103 steps=  401 RMS= 0.87192E-03 Markov E=    -409.3027917     t=   720652.8
Qu     178528 E=     -383.9985442328 steps=  726 RMS= 0.94680E-03 Markov E=    -409.3027917     t=   720655.3
Qu     178529 E=     -406.7855305941 steps=  388 RMS= 0.92721E-03 Markov E=    -409.3027917     t=   720656.3
Qu     178530 E=     -394.9126815675 steps=  764 RMS= 0.75540E-03 Markov E=    -409.3027917     t=   720659.0
Qu     178531 E=     -409.6508575989 steps=  354 RMS= 0.98563E-03 Markov E=    -409.3027917     t=   720660.0
Qu     178532 E=     -398.7535111628 steps=  708 RMS= 0.44365E-03 Markov E=    -409.6508576     t=   720662.4
Qu     178533 E=     -407.7193686447 steps=  548 RMS= 0.91422E-03 Markov E=    -409.6508576     t=   720664.2
WARNING - Quench  178534  did not converge
Qu     178534 E=  1011015.6048435350 steps=10000 RMS= 0.14011     Markov E=    -409.6508576     t=   720709.5
Qu     178535 E=     -407.7193690544 steps=  648 RMS= 0.84085E-03 Markov E=    -409.6508576     t=   720711.7
Qu     178536 E=     -407.7193662689 steps=  439 RMS= 0.90858E-03 Markov E=    -407.7193691     t=   720713.0
Qu     178537 E=     -384.3035734313 steps=  757 RMS= 0.86636E-03 Markov E=    -407.7193663     t=   720715.4
WARNING - Quench  178538  did not converge
Qu     178538 E=   419325.4781477921 steps=10000 RMS= 0.66368E-01 Markov E=    -407.7193663     t=   720759.2
Qu     178539 E=   146590.3579184356 steps= 3969 RMS= 0.73036E-03 Markov E=    -407.7193663     t=   720776.9
Qu     178540 E=     -407.7193575424 steps=  632 RMS= 0.99278E-03 Markov E=    -407.7193663     t=   720779.0
Qu     178541 E=     -390.9202968362 steps=  676 RMS= 0.82415E-03 Markov E=    -407.7193575     t=   720781.3
Qu     178542 E=     -409.6508792978 steps=  397 RMS= 0.89736E-03 Markov E=    -407.7193575     t=   720782.4
Qu     178543 E=     -409.6508666509 steps=  344 RMS= 0.80147E-03 Markov E=    -409.6508793     t=   720783.3
Qu     178544 E=     -395.8038035938 steps=  675 RMS= 0.86143E-03 Markov E=    -409.6508667     t=   720785.5
Qu     178545 E=     -397.8479368153 steps=  845 RMS= 0.77303E-03 Markov E=    -409.6508667     t=   720788.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178546  did not converge
Qu     178546 E=   943181.6728157720 steps= 5029 RMS= 0.14162E-01 Markov E=    -409.6508667     t=   720811.2
Qu     178547 E=     -409.6508515137 steps=  790 RMS= 0.98636E-03 Markov E=    -409.6508667     t=   720814.1
Qu     178548 E=     -409.6508824024 steps=  437 RMS= 0.74100E-03 Markov E=    -409.6508515     t=   720815.4
Qu     178549 E=     -405.2209102786 steps=  380 RMS= 0.93622E-03 Markov E=    -409.6508824     t=   720816.4
Qu     178550 E=     -409.6508757541 steps=  456 RMS= 0.96670E-03 Markov E=    -409.6508824     t=   720817.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     178551 E=     -361.1815916894 steps=  853 RMS= 0.66922E-03 Markov E=    -409.6508758     t=   720820.9
Qu     178552 E=     -409.6508734692 steps=  586 RMS= 0.99951E-03 Markov E=    -409.6508758     t=   720822.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178553  did not converge
Qu     178553 E=   414167.8090130377 steps= 8595 RMS= 0.58739E-01 Markov E=    -409.6508735     t=   720861.9
Qu     178554 E=     -397.9408306561 steps=  445 RMS= 0.99520E-03 Markov E=    -409.6508735     t=   720863.2
Qu     178555 E=     -409.6508786954 steps=  777 RMS= 0.44193E-03 Markov E=    -409.6508735     t=   720866.0
Qu     178556 E=     -409.6508767526 steps=  448 RMS= 0.94287E-03 Markov E=    -409.6508787     t=   720867.3
Qu     178557 E=     -384.8918703435 steps=  926 RMS= 0.76738E-03 Markov E=    -409.6508768     t=   720870.5
Qu     178558 E=     -409.6508751801 steps=  531 RMS= 0.94338E-03 Markov E=    -409.6508768     t=   720872.2
Qu     178559 E=     -399.5132206865 steps=  737 RMS= 0.90865E-03 Markov E=    -409.6508752     t=   720874.6
Qu     178560 E=     -409.1004052536 steps=  606 RMS= 0.87188E-03 Markov E=    -409.6508752     t=   720876.6
Qu     178561 E=     -401.2169208475 steps=  425 RMS= 0.99547E-03 Markov E=    -409.6508752     t=   720877.8
Qu     178562 E=     -409.6508680369 steps=  672 RMS= 0.97308E-03 Markov E=    -409.6508752     t=   720880.1
Qu     178563 E=     -407.7193728934 steps=  774 RMS= 0.41759E-03 Markov E=    -409.6508680     t=   720882.8
Qu     178564 E=     -398.9394651382 steps=  544 RMS= 0.97367E-03 Markov E=    -409.6508680     t=   720884.5
Qu     178565 E=     -391.2106268182 steps=  689 RMS= 0.97825E-03 Markov E=    -409.6508680     t=   720886.8
Qu     178566 E=     -396.8099638632 steps=  465 RMS= 0.92766E-03 Markov E=    -409.6508680     t=   720888.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178567  did not converge
Qu     178567 E=   147217.2025981629 steps= 4327 RMS= 0.96598E-02 Markov E=    -409.6508680     t=   720907.5
Qu     178568 E=     -409.6508692336 steps=  750 RMS= 0.85649E-03 Markov E=    -409.6508680     t=   720910.1
Qu     178569 E=     -409.6508847172 steps=  687 RMS= 0.81733E-03 Markov E=    -409.6508692     t=   720912.5
Qu     178570 E=     -402.8752147347 steps=  820 RMS= 0.79721E-03 Markov E=    -409.6508847     t=   720915.4
Qu     178571 E=     -394.1654721784 steps= 1086 RMS= 0.62027E-03 Markov E=    -409.6508847     t=   720919.5
Qu     178572 E=     -403.5606571099 steps=  758 RMS= 0.82027E-03 Markov E=    -409.6508847     t=   720922.2
Qu     178573 E=     6644.7177750724 steps=  838 RMS= 0.95028E-03 Markov E=    -409.6508847     t=   720925.2
Qu     178574 E=     -409.6508848232 steps=  556 RMS= 0.96607E-03 Markov E=    -409.6508847     t=   720927.0
Qu     178575 E=     -407.1568285576 steps=  543 RMS= 0.93224E-03 Markov E=    -409.6508848     t=   720928.7
Qu     178576 E=     -407.1568206961 steps=  421 RMS= 0.95118E-03 Markov E=    -407.1568286     t=   720929.9
WARNING - Quench  178577  did not converge
Qu     178577 E=  1019781.1919393380 steps=10000 RMS= 0.31766     Markov E=    -407.1568207     t=   720974.1
Qu     178578 E=     -408.9432282591 steps=  359 RMS= 0.93735E-03 Markov E=    -407.1568207     t=   720975.1
Qu     178579 E=     -390.2005083560 steps=  619 RMS= 0.89860E-03 Markov E=    -408.9432283     t=   720977.2
Qu     178580 E=     -405.6417999630 steps=  667 RMS= 0.87165E-03 Markov E=    -408.9432283     t=   720979.5
Qu     178581 E=     -394.8788714082 steps=  647 RMS= 0.96732E-03 Markov E=    -408.9432283     t=   720981.6
Qu     178582 E=     -402.4724874127 steps=  459 RMS= 0.96543E-03 Markov E=    -408.9432283     t=   720983.0
Qu     178583 E=     -400.3470631232 steps=  450 RMS= 0.86500E-03 Markov E=    -408.9432283     t=   720984.3
Qu     178584 E=     -405.6418651598 steps=  658 RMS= 0.90051E-03 Markov E=    -408.9432283     t=   720986.6
Qu     178585 E=     -394.8008381218 steps=  456 RMS= 0.85674E-03 Markov E=    -408.9432283     t=   720987.9
Qu     178586 E=     -401.0564933071 steps=  448 RMS= 0.98541E-03 Markov E=    -408.9432283     t=   720989.2
Qu     178587 E=     -401.2461427152 steps=  457 RMS= 0.76880E-03 Markov E=    -408.9432283     t=   720990.6
Qu     178588 E=     -403.7191806398 steps=  679 RMS= 0.92713E-03 Markov E=    -408.9432283     t=   720992.9
Qu     178589 E=     -404.8897212882 steps=  422 RMS= 0.87951E-03 Markov E=    -408.9432283     t=   720994.1
Qu     178590 E=     -409.0386700177 steps=  504 RMS= 0.94257E-03 Markov E=    -408.9432283     t=   720995.7
Qu     178591 E=     -395.4092648577 steps=  800 RMS= 0.85977E-03 Markov E=    -409.0386700     t=   720998.5
Qu     178592 E=     -389.7460345127 steps=  405 RMS= 0.94380E-03 Markov E=    -409.0386700     t=   720999.6
Qu     178593 E=     -401.9195967389 steps=  746 RMS= 0.91920E-03 Markov E=    -409.0386700     t=   721002.3
Qu     178594 E=     -405.6252257668 steps=  423 RMS= 0.84582E-03 Markov E=    -409.0386700     t=   721003.5
Qu     178595 E=     -409.3027871498 steps=  397 RMS= 0.87820E-03 Markov E=    -409.0386700     t=   721004.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178596  did not converge
Qu     178596 E=   390961.4079268720 steps= 7103 RMS= 0.81817E-02 Markov E=    -409.3027871     t=   721036.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178597  did not converge
Qu     178597 E=   407367.8379486045 steps= 4935 RMS= 0.62563E-02 Markov E=    -409.3027871     t=   721058.9
Qu     178598 E=     -406.7855837726 steps=  558 RMS= 0.99101E-03 Markov E=    -409.3027871     t=   721060.7
Qu     178599 E=     -404.8302719663 steps=  477 RMS= 0.93060E-03 Markov E=    -409.3027871     t=   721062.1
WARNING - Quench  178600  did not converge
Qu     178600 E=   969427.4588763301 steps=10000 RMS=  1.1497     Markov E=    -409.3027871     t=   721106.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     178601 E=     -402.1513751108 steps=  597 RMS= 0.86145E-03 Markov E=    -409.3027871     t=   721108.4
Qu     178602 E=     -406.7855596377 steps=  532 RMS= 0.96964E-03 Markov E=    -409.3027871     t=   721110.1
Qu     178603 E=     -404.8302432125 steps=  595 RMS= 0.61614E-03 Markov E=    -409.3027871     t=   721112.1
Qu     178604 E=     -408.6487658142 steps=  924 RMS= 0.97275E-03 Markov E=    -409.3027871     t=   721115.5
Qu     178605 E=     -394.9046289728 steps= 1013 RMS= 0.85312E-03 Markov E=    -409.3027871     t=   721119.2
Qu     178606 E=     -399.1153191699 steps=  479 RMS= 0.98877E-03 Markov E=    -409.3027871     t=   721120.6
Qu     178607 E=     -409.3028030481 steps=  434 RMS= 0.97841E-03 Markov E=    -409.3027871     t=   721121.9
Qu     178608 E=     -388.9687766308 steps=  848 RMS= 0.91511E-03 Markov E=    -409.3028030     t=   721124.9
Qu     178609 E=     -406.7855845864 steps=  598 RMS= 0.99056E-03 Markov E=    -409.3028030     t=   721126.9
Qu     178610 E=     -409.3028046920 steps=  365 RMS= 0.95312E-03 Markov E=    -409.3028030     t=   721127.9
Qu     178611 E=     -394.9598669718 steps=  728 RMS= 0.95148E-03 Markov E=    -409.3028047     t=   721130.4
Qu     178612 E=     -402.7453669842 steps=  562 RMS= 0.87463E-03 Markov E=    -409.3028047     t=   721132.1
Qu     178613 E=     -402.1513759960 steps=  610 RMS= 0.96703E-03 Markov E=    -409.3028047     t=   721134.1
Qu     178614 E=     -397.9003721110 steps=  407 RMS= 0.88113E-03 Markov E=    -409.3028047     t=   721135.3
Qu     178615 E=     -406.7855761608 steps=  451 RMS= 0.92692E-03 Markov E=    -409.3028047     t=   721136.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178616  did not converge
Qu     178616 E=  1063706.8770022200 steps= 6402 RMS= 0.41337E-01 Markov E=    -409.3028047     t=   721166.1
Qu     178617 E=     -406.7855633518 steps=  345 RMS= 0.83611E-03 Markov E=    -409.3028047     t=   721167.0
Qu     178618 E=     -393.6963293611 steps=  448 RMS= 0.86420E-03 Markov E=    -409.3028047     t=   721168.3
Qu     178619 E=     -404.8302551262 steps=  589 RMS= 0.95908E-03 Markov E=    -409.3028047     t=   721170.2
WARNING - Quench  178620  did not converge
Qu     178620 E=  1045299.1832511200 steps=10000 RMS= 0.62592     Markov E=    -409.3028047     t=   721215.1
Qu     178621 E=     -393.6963774919 steps=  575 RMS= 0.66273E-03 Markov E=    -409.3028047     t=   721216.9
Qu     178622 E=   147704.0708860551 steps= 4694 RMS= 0.82292E-03 Markov E=    -409.3028047     t=   721237.7
Qu     178623 E=     -405.1641207508 steps=  790 RMS= 0.99857E-03 Markov E=    -409.3028047     t=   721240.6
Qu     178624 E=     -406.4696212242 steps=  841 RMS= 0.95583E-03 Markov E=    -409.3028047     t=   721243.5
Qu     178625 E=     -409.3027871464 steps=  298 RMS= 0.98407E-03 Markov E=    -409.3028047     t=   721244.3
Qu     178626 E=     -380.0149714020 steps=  819 RMS= 0.78225E-03 Markov E=    -409.3027871     t=   721247.1
Qu     178627 E=     -409.3028057260 steps=  352 RMS= 0.82955E-03 Markov E=    -409.3027871     t=   721248.0
Qu     178628 E=     -406.7384144834 steps=  604 RMS= 0.95019E-03 Markov E=    -409.3028057     t=   721250.1
WARNING - Quench  178629  did not converge
Qu     178629 E=  1455090.8609306170 steps=10000 RMS=  4.5558     Markov E=    -409.3028057     t=   721295.7
Qu     178630 E=     -385.9860905551 steps=  791 RMS= 0.59802E-03 Markov E=    -409.3028057     t=   721298.5
Qu     178631 E=     -409.3027956442 steps=  322 RMS= 0.99487E-03 Markov E=    -409.3028057     t=   721299.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178632  did not converge
Qu     178632 E=   943181.8785834985 steps= 6803 RMS= 0.11567E-01 Markov E=    -409.3027956     t=   721330.8
Qu     178633 E=     -387.8808206518 steps=  697 RMS= 0.93770E-03 Markov E=    -409.3027956     t=   721333.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178634  did not converge
Qu     178634 E=  1621358.9030256680 steps= 8785 RMS= 0.86676E-01 Markov E=    -409.3027956     t=   721373.4
Qu     178635 E=     -406.7855770302 steps=  447 RMS= 0.98362E-03 Markov E=    -409.3027956     t=   721374.7
Qu     178636 E=     -397.4782435280 steps=  534 RMS= 0.97515E-03 Markov E=    -409.3027956     t=   721376.4
Qu     178637 E=     -409.3027774243 steps=  265 RMS= 0.92751E-03 Markov E=    -409.3027956     t=   721377.1
Qu     178638 E=     -394.8697241376 steps=  650 RMS= 0.96047E-03 Markov E=    -409.3027774     t=   721379.2
Qu     178639 E=     -406.7855764606 steps=  502 RMS= 0.88733E-03 Markov E=    -409.3027774     t=   721380.8
Qu     178640 E=     -407.1568409139 steps=  475 RMS= 0.83513E-03 Markov E=    -409.3027774     t=   721382.2
Qu     178641 E=     -401.9777359858 steps=  807 RMS= 0.93946E-03 Markov E=    -407.1568409     t=   721385.0
Qu     178642 E=     -409.4611129406 steps=  636 RMS= 0.94777E-03 Markov E=    -407.1568409     t=   721387.1
Qu     178643 E=     -409.4611033644 steps=  443 RMS= 0.96216E-03 Markov E=    -409.4611129     t=   721388.4
Qu     178644 E=     -409.4611060292 steps=  441 RMS= 0.94579E-03 Markov E=    -409.4611034     t=   721389.7
Qu     178645 E=     -409.4610989866 steps=  312 RMS= 0.89898E-03 Markov E=    -409.4611060     t=   721390.6
Qu     178646 E=     -409.4611166767 steps=  615 RMS= 0.81121E-03 Markov E=    -409.4610990     t=   721392.6
Qu     178647 E=     2082.3083509661 steps=  916 RMS= 0.85160E-03 Markov E=    -409.4611167     t=   721396.0
Qu     178648 E=     -399.2530643083 steps=  653 RMS= 0.94729E-03 Markov E=    -409.4611167     t=   721398.2
Qu     178649 E=     -402.1693271660 steps=  385 RMS= 0.87754E-03 Markov E=    -409.4611167     t=   721399.3
Qu     178650 E=     -409.4611185235 steps=  425 RMS= 0.58841E-03 Markov E=    -409.4611167     t=   721400.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     178651 E=     -409.4611012187 steps=  473 RMS= 0.84037E-03 Markov E=    -409.4611185     t=   721401.9
Qu     178652 E=     -409.4611129067 steps=  393 RMS= 0.73381E-03 Markov E=    -409.4611012     t=   721403.0
Qu     178653 E=     -396.9326200991 steps=  660 RMS= 0.93589E-03 Markov E=    -409.4611129     t=   721405.3
Qu     178654 E=     -391.9555350573 steps=  836 RMS= 0.62473E-03 Markov E=    -409.4611129     t=   721408.3
Qu     178655 E=     -407.0890744210 steps=  440 RMS= 0.90619E-03 Markov E=    -409.4611129     t=   721409.6
Qu     178656 E=     -391.5340060559 steps=  841 RMS= 0.80623E-03 Markov E=    -409.4611129     t=   721412.5
Qu     178657 E=     -409.4611189038 steps=  535 RMS= 0.77315E-03 Markov E=    -409.4611129     t=   721414.2
Qu     178658 E=     -409.5517302751 steps=  577 RMS= 0.74182E-03 Markov E=    -409.4611189     t=   721416.1
Qu     178659 E=     -403.1740038281 steps=  425 RMS= 0.63761E-03 Markov E=    -409.5517303     t=   721417.3
Qu     178660 E=     -401.7162020220 steps=  893 RMS= 0.78369E-03 Markov E=    -409.5517303     t=   721420.6
Qu     178661 E=     -408.8598378185 steps=  591 RMS= 0.83699E-03 Markov E=    -409.5517303     t=   721422.5
Qu     178662 E=     -407.1568305874 steps=  379 RMS= 0.61634E-03 Markov E=    -409.5517303     t=   721423.6
Qu     178663 E=     -409.4610961631 steps=  293 RMS= 0.99401E-03 Markov E=    -409.5517303     t=   721424.3
Qu     178664 E=     -398.5135868256 steps=  450 RMS= 0.79565E-03 Markov E=    -409.4610962     t=   721425.6
Qu     178665 E=     -407.4817127835 steps=  577 RMS= 0.99349E-03 Markov E=    -409.4610962     t=   721427.5
Qu     178666 E=     -407.1569583575 steps=  534 RMS= 0.99277E-03 Markov E=    -409.4610962     t=   721429.2
Qu     178667 E=     -409.4611105381 steps=  380 RMS= 0.75103E-03 Markov E=    -409.4610962     t=   721430.3
Qu     178668 E=     -399.2530439482 steps=  491 RMS= 0.99198E-03 Markov E=    -409.4611105     t=   721431.7
Qu     178669 E=     -409.4610696953 steps=  386 RMS= 0.99572E-03 Markov E=    -409.4611105     t=   721432.8
Qu     178670 E=     -409.4611076586 steps=  395 RMS= 0.89998E-03 Markov E=    -409.4610697     t=   721433.9
Qu     178671 E=     -393.4759439518 steps=  613 RMS= 0.96943E-03 Markov E=    -409.4611077     t=   721435.9
Qu     178672 E=     -407.5843414233 steps=  512 RMS= 0.87356E-03 Markov E=    -409.4611077     t=   721437.5
Qu     178673 E=     -406.9730267318 steps=  479 RMS= 0.59767E-03 Markov E=    -407.5843414     t=   721438.9
Qu     178674 E=     -406.9730417075 steps=  414 RMS= 0.88421E-03 Markov E=    -406.9730267     t=   721440.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178675  did not converge
Qu     178675 E=   426668.6072362636 steps= 7550 RMS= 0.52587E-02 Markov E=    -406.9730417     t=   721473.5
Qu     178676 E=     -407.1126906290 steps=  722 RMS= 0.61983E-03 Markov E=    -406.9730417     t=   721475.9
Qu     178677 E=     -406.9736816913 steps=  509 RMS= 0.95667E-03 Markov E=    -407.1126906     t=   721477.5
Qu     178678 E=     -406.9730344718 steps=  419 RMS= 0.84990E-03 Markov E=    -406.9736817     t=   721478.7
Qu     178679 E=     -396.2882139986 steps=  781 RMS= 0.82870E-03 Markov E=    -406.9730345     t=   721481.3
Qu     178680 E=     -389.8487270790 steps=  865 RMS= 0.82039E-03 Markov E=    -406.9730345     t=   721484.5
Qu     178681 E=     -408.4454876309 steps=  555 RMS= 0.96341E-03 Markov E=    -406.9730345     t=   721486.3
Qu     178682 E=     -406.9730381158 steps=  412 RMS= 0.93947E-03 Markov E=    -408.4454876     t=   721487.5
Qu     178683 E=     -408.4454728068 steps=  340 RMS= 0.96295E-03 Markov E=    -408.4454876     t=   721488.4
Qu     178684 E=     -408.4454794858 steps=  482 RMS= 0.73854E-03 Markov E=    -408.4454728     t=   721489.8
Qu     178685 E=     -408.4454826931 steps=  500 RMS= 0.97775E-03 Markov E=    -408.4454795     t=   721491.3
Qu     178686 E=     -389.2351012918 steps=  933 RMS= 0.76602E-03 Markov E=    -408.4454827     t=   721494.8
Qu     178687 E=     -409.5077501931 steps=  719 RMS= 0.97154E-03 Markov E=    -408.4454827     t=   721497.3
Qu     178688 E=     -403.3793624676 steps=  635 RMS= 0.83692E-03 Markov E=    -409.5077502     t=   721499.4
Qu     178689 E=     -409.6290570162 steps=  953 RMS= 0.93882E-03 Markov E=    -409.5077502     t=   721503.0
Qu     178690 E=     -395.0128393786 steps=  955 RMS= 0.82481E-03 Markov E=    -409.6290570     t=   721506.6
Qu     178691 E=     -402.4676387556 steps=  608 RMS= 0.94762E-03 Markov E=    -409.6290570     t=   721508.6
Qu     178692 E=     -409.5078089890 steps=  377 RMS= 0.86675E-03 Markov E=    -409.6290570     t=   721509.6
Qu     178693 E=     -407.2595532512 steps=  441 RMS= 0.82554E-03 Markov E=    -409.5078090     t=   721510.9
Qu     178694 E=     -409.5077985990 steps=  383 RMS= 0.93259E-03 Markov E=    -409.5078090     t=   721512.0
Qu     178695 E=     -402.4175912682 steps=  659 RMS= 0.85946E-03 Markov E=    -409.5077986     t=   721514.1
Qu     178696 E=     -407.2595470064 steps=  400 RMS= 0.98439E-03 Markov E=    -409.5077986     t=   721515.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178697  did not converge
Qu     178697 E=   426667.6563740120 steps= 7649 RMS= 0.26538E-01 Markov E=    -409.5077986     t=   721549.2
Qu     178698 E=     -409.5078001668 steps=  428 RMS= 0.70358E-03 Markov E=    -409.5077986     t=   721550.4
Qu     178699 E=     -409.6647229557 steps=  799 RMS= 0.92341E-03 Markov E=    -409.5078002     t=   721553.3
Qu     178700 E=     -409.5077936880 steps=  336 RMS= 0.91037E-03 Markov E=    -409.6647230     t=   721554.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     178701 E=     -403.2894708340 steps=  448 RMS= 0.95021E-03 Markov E=    -409.5077937     t=   721555.5
Qu     178702 E=     -389.7610356620 steps=  924 RMS= 0.55947E-03 Markov E=    -409.5077937     t=   721558.8
Qu     178703 E=     -404.5391473842 steps=  479 RMS= 0.99713E-03 Markov E=    -409.5077937     t=   721560.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178704  did not converge
Qu     178704 E=   407365.4359508289 steps= 6118 RMS= 0.51389E-02 Markov E=    -409.5077937     t=   721588.1
Qu     178705 E=     -409.5089664707 steps=  664 RMS= 0.72205E-03 Markov E=    -409.5077937     t=   721590.3
Qu     178706 E=     -409.5078125376 steps=  565 RMS= 0.82025E-03 Markov E=    -409.5089665     t=   721592.2
Qu     178707 E=     -400.2483123012 steps=  703 RMS= 0.86515E-03 Markov E=    -409.5078125     t=   721594.6
Qu     178708 E=     -402.6741076181 steps=  533 RMS= 0.80698E-03 Markov E=    -409.5078125     t=   721596.3
Qu     178709 E=     -403.2894731627 steps=  432 RMS= 0.99205E-03 Markov E=    -409.5078125     t=   721597.5
Qu     178710 E=     -397.8663577131 steps=  730 RMS= 0.71487E-03 Markov E=    -409.5078125     t=   721600.0
Qu     178711 E=     -409.5077958616 steps=  306 RMS= 0.92000E-03 Markov E=    -409.5078125     t=   721600.8
Qu     178712 E=     -409.5375708918 steps=  772 RMS= 0.99954E-03 Markov E=    -409.5077959     t=   721603.5
Qu     178713 E=     2096.2893866765 steps=  870 RMS= 0.96491E-03 Markov E=    -409.5375709     t=   721606.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178714  did not converge
Qu     178714 E=     -406.5000837846 steps=  980 RMS= 0.38362E-01 Markov E=    -409.5375709     t=   721610.4
Qu     178715 E=     -385.7068052654 steps=  405 RMS= 0.93427E-03 Markov E=    -409.5375709     t=   721611.6
WARNING - Quench  178716  did not converge
Qu     178716 E=  1063711.2105953960 steps=10000 RMS= 0.74109E-01 Markov E=    -409.5375709     t=   721657.5
Qu     178717 E=     -409.5077518234 steps=  386 RMS= 0.94829E-03 Markov E=    -409.5375709     t=   721658.6
Qu     178718 E=     -385.1164374980 steps= 1031 RMS= 0.65552E-03 Markov E=    -409.5077518     t=   721662.4
Qu     178719 E=     -409.5078043210 steps=  412 RMS= 0.84912E-03 Markov E=    -409.5077518     t=   721663.5
Qu     178720 E=     -409.5077831666 steps=  399 RMS= 0.90808E-03 Markov E=    -409.5078043     t=   721664.7
Qu     178721 E=     -406.9834551118 steps=  566 RMS= 0.93008E-03 Markov E=    -409.5077832     t=   721666.5
Qu     178722 E=     -402.6743019038 steps=  564 RMS= 0.62381E-03 Markov E=    -409.5077832     t=   721668.3
Qu     178723 E=     -407.2126599024 steps=  771 RMS= 0.56852E-03 Markov E=    -409.5077832     t=   721670.9
Qu     178724 E=     -409.5078034516 steps=  348 RMS= 0.90833E-03 Markov E=    -409.5077832     t=   721671.8
Qu     178725 E=     -401.7857696532 steps=  614 RMS= 0.95690E-03 Markov E=    -409.5078035     t=   721673.8
Qu     178726 E=     -409.5077947025 steps=  462 RMS= 0.98622E-03 Markov E=    -409.5078035     t=   721675.2
Qu     178727 E=     -390.6223908124 steps=  570 RMS= 0.92130E-03 Markov E=    -409.5077947     t=   721677.1
Qu     178728 E=     -409.5077917655 steps=  440 RMS= 0.69014E-03 Markov E=    -409.5077947     t=   721678.3
Qu     178729 E=     -395.5271170265 steps=  751 RMS= 0.91966E-03 Markov E=    -409.5077918     t=   721681.0
Qu     178730 E=     -405.5958416261 steps=  705 RMS= 0.94159E-03 Markov E=    -409.5077918     t=   721683.4
Qu     178731 E=     -409.5078126891 steps=  425 RMS= 0.72297E-03 Markov E=    -409.5077918     t=   721684.7
Qu     178732 E=     -408.3728487791 steps=  653 RMS= 0.96131E-03 Markov E=    -409.5078127     t=   721686.8
Qu     178733 E=     -389.7033200135 steps=  688 RMS= 0.98885E-03 Markov E=    -409.5078127     t=   721689.1
Qu     178734 E=     2094.6700579098 steps=  820 RMS= 0.75126E-03 Markov E=    -409.5078127     t=   721692.1
Qu     178735 E=     -409.5078048536 steps=  556 RMS= 0.91729E-03 Markov E=    -409.5078127     t=   721693.9
Qu     178736 E=     -394.5125628600 steps=  442 RMS= 0.86066E-03 Markov E=    -409.5078049     t=   721695.2
Qu     178737 E=     -409.5078082380 steps=  481 RMS= 0.79079E-03 Markov E=    -409.5078049     t=   721696.6
Qu     178738 E=     -409.5078088545 steps=  594 RMS= 0.78968E-03 Markov E=    -409.5078082     t=   721698.5
Qu     178739 E=     -399.6109446005 steps=  477 RMS= 0.76364E-03 Markov E=    -409.5078089     t=   721699.9
Qu     178740 E=     -390.2929701890 steps=  591 RMS= 0.98486E-03 Markov E=    -409.5078089     t=   721701.8
Qu     178741 E=     -378.8798718551 steps=  635 RMS= 0.86303E-03 Markov E=    -409.5078089     t=   721704.0
Qu     178742 E=     -407.2610890109 steps=  534 RMS= 0.89537E-03 Markov E=    -409.5078089     t=   721705.6
Qu     178743 E=     -409.5078098093 steps=  474 RMS= 0.64178E-03 Markov E=    -409.5078089     t=   721707.0
Qu     178744 E=     2990.2853060701 steps=  700 RMS= 0.95381E-03 Markov E=    -409.5078098     t=   721709.4
Qu     178745 E=     -407.2595673238 steps=  430 RMS= 0.87773E-03 Markov E=    -409.5078098     t=   721710.6
Qu     178746 E=     -409.5082564905 steps=  612 RMS= 0.94154E-03 Markov E=    -409.5078098     t=   721712.7
Qu     178747 E=     -385.1620156398 steps= 1014 RMS= 0.89713E-03 Markov E=    -409.5082565     t=   721716.3
Qu     178748 E=     -409.5078081441 steps=  604 RMS= 0.94307E-03 Markov E=    -409.5082565     t=   721718.4
Qu     178749 E=     -402.9332826707 steps=  513 RMS= 0.84012E-03 Markov E=    -409.5078081     t=   721719.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178750  did not converge
Qu     178750 E=   972296.8240766424 steps=  176 RMS=  370.66     Markov E=    -409.5078081     t=   721720.8
GLU   5 in SEG  1 has failed the amide bond check with angle60.025 IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     178751 E=     -396.9487484874 steps=  688 RMS= 0.71833E-03 Markov E=    -409.5078081     t=   721723.2
WARNING - Quench  178752  did not converge
Qu     178752 E=  1011010.4097644970 steps=10000 RMS= 0.41809     Markov E=    -409.5078081     t=   721768.9
Qu     178753 E=     -409.5105041891 steps=  690 RMS= 0.99965E-03 Markov E=    -409.5078081     t=   721771.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178754  did not converge
Qu     178754 E=     -401.8189917464 steps=  985 RMS=  1.3561     Markov E=    -409.5105042     t=   721774.9
Qu     178755 E=     -409.5078012965 steps=  366 RMS= 0.99641E-03 Markov E=    -409.5105042     t=   721775.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178756  did not converge
Qu     178756 E=   969421.3935220764 steps= 6282 RMS= 0.24737E-01 Markov E=    -409.5078013     t=   721803.8
Qu     178757 E=     -391.7927226843 steps=  515 RMS= 0.98901E-03 Markov E=    -409.5078013     t=   721805.4
Qu     178758 E=     -409.5078013107 steps=  399 RMS= 0.94061E-03 Markov E=    -409.5078013     t=   721806.5
Qu     178759 E=     -398.8072224265 steps=  656 RMS= 0.82529E-03 Markov E=    -409.5078013     t=   721808.7
Qu     178760 E=     -409.5112628093 steps=  692 RMS= 0.83413E-03 Markov E=    -409.5078013     t=   721811.0
WARNING - Quench  178761  did not converge
Qu     178761 E=  1063060.0495346660 steps=10000 RMS=  1.3680     Markov E=    -409.5112628     t=   721855.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178762  did not converge
Qu     178762 E=   390979.4733382629 steps= 9279 RMS= 0.13618E-01 Markov E=    -409.5112628     t=   721897.6
Qu     178763 E=     -409.5077849729 steps=  332 RMS= 0.86608E-03 Markov E=    -409.5112628     t=   721898.4
Qu     178764 E=     -409.5078021396 steps=  468 RMS= 0.99749E-03 Markov E=    -409.5077850     t=   721899.8
Qu     178765 E=     -391.4481025989 steps=  486 RMS= 0.90175E-03 Markov E=    -409.5078021     t=   721901.2
Qu     178766 E=     -409.5078046392 steps=  599 RMS= 0.85604E-03 Markov E=    -409.5078021     t=   721903.1
Qu     178767 E=     -404.8025935521 steps= 1099 RMS= 0.79773E-03 Markov E=    -409.5078046     t=   721907.2
Qu     178768 E=     -397.3914548914 steps=  840 RMS= 0.86813E-03 Markov E=    -409.5078046     t=   721910.2
Qu     178769 E=     -396.9481035766 steps=  694 RMS= 0.91288E-03 Markov E=    -409.5078046     t=   721912.6
Qu     178770 E=     -400.2221639409 steps=  875 RMS= 0.80968E-03 Markov E=    -409.5078046     t=   721915.8
Qu     178771 E=     -395.1776821646 steps=  480 RMS= 0.99404E-03 Markov E=    -409.5078046     t=   721917.1
Qu     178772 E=     -409.5078062295 steps=  438 RMS= 0.89328E-03 Markov E=    -409.5078046     t=   721918.4
Qu     178773 E=     -375.1570291720 steps=  759 RMS= 0.76631E-03 Markov E=    -409.5078062     t=   721921.1
Qu     178774 E=     -409.5077982619 steps=  346 RMS= 0.89756E-03 Markov E=    -409.5078062     t=   721922.0
Qu     178775 E=     -404.2581942466 steps=  378 RMS= 0.98392E-03 Markov E=    -409.5077983     t=   721923.0
Qu     178776 E=     -409.5078103883 steps=  385 RMS= 0.89152E-03 Markov E=    -409.5077983     t=   721924.1
Qu     178777 E=     -402.7970324882 steps=  590 RMS= 0.97636E-03 Markov E=    -409.5078104     t=   721925.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178778  did not converge
Qu     178778 E=   969198.9649098207 steps= 8900 RMS= 0.36622E-01 Markov E=    -409.5078104     t=   721966.4
Qu     178779 E=     -409.5077993750 steps=  316 RMS= 0.93497E-03 Markov E=    -409.5078104     t=   721967.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178780  did not converge
Qu     178780 E=  1011012.0967467420 steps= 8109 RMS= 0.76247E-01 Markov E=    -409.5077994     t=   722004.3
Qu     178781 E=     -409.5078087607 steps=  456 RMS= 0.99699E-03 Markov E=    -409.5077994     t=   722005.7
Qu     178782 E=     -405.5381645418 steps=  484 RMS= 0.99567E-03 Markov E=    -409.5078088     t=   722007.1
Qu     178783 E=     2981.2913964851 steps=  722 RMS= 0.97837E-03 Markov E=    -409.5078088     t=   722009.6
Qu     178784 E=     2093.9174406201 steps=  485 RMS= 0.88850E-03 Markov E=    -409.5078088     t=   722011.1
Qu     178785 E=     -409.5078026012 steps=  539 RMS= 0.99095E-03 Markov E=    -409.5078088     t=   722012.8
Qu     178786 E=     -404.0502061547 steps=  736 RMS= 0.77130E-03 Markov E=    -409.5078026     t=   722015.3
Qu     178787 E=     -404.0394929951 steps=  274 RMS= 0.94571E-03 Markov E=    -404.0502062     t=   722016.0
Qu     178788 E=     -404.0395037165 steps=  535 RMS= 0.97754E-03 Markov E=    -404.0394930     t=   722017.7
Qu     178789 E=     -399.3785564392 steps=  380 RMS= 0.91008E-03 Markov E=    -404.0395037     t=   722018.7
Qu     178790 E=     -405.0193857380 steps=  362 RMS= 0.88118E-03 Markov E=    -404.0395037     t=   722019.7
Qu     178791 E=     -381.3414651492 steps=  860 RMS= 0.90622E-03 Markov E=    -405.0193857     t=   722022.5
Qu     178792 E=     -404.5456331052 steps=  556 RMS= 0.99695E-03 Markov E=    -405.0193857     t=   722024.3
Qu     178793 E=     -392.8381458253 steps=  912 RMS= 0.98325E-03 Markov E=    -405.0193857     t=   722027.6
Qu     178794 E=     -394.7849458654 steps=  494 RMS= 0.89391E-03 Markov E=    -405.0193857     t=   722029.0
Qu     178795 E=     -402.0985442195 steps=  638 RMS= 0.77056E-03 Markov E=    -405.0193857     t=   722031.2
Qu     178796 E=     -394.3246954870 steps=  549 RMS= 0.94783E-03 Markov E=    -402.0985442     t=   722032.9
Qu     178797 E=     -383.0457110276 steps=  735 RMS= 0.57639E-03 Markov E=    -402.0985442     t=   722035.2
Qu     178798 E=     -402.0832588336 steps=  455 RMS= 0.91327E-03 Markov E=    -402.0985442     t=   722036.5
Qu     178799 E=     -402.0831545374 steps=  530 RMS= 0.86210E-03 Markov E=    -402.0832588     t=   722038.2
Qu     178800 E=     -400.3871965052 steps=  450 RMS= 0.93651E-03 Markov E=    -402.0831545     t=   722039.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     178801 E=     -398.8829469078 steps=  968 RMS= 0.58062E-03 Markov E=    -402.0831545     t=   722043.2
Qu     178802 E=     -402.0833026757 steps=  367 RMS= 0.86532E-03 Markov E=    -402.0831545     t=   722044.1
Qu     178803 E=     -388.9611933566 steps=  758 RMS= 0.82371E-03 Markov E=    -402.0833027     t=   722046.7
Qu     178804 E=     -391.3575072496 steps=  562 RMS= 0.87360E-03 Markov E=    -402.0833027     t=   722048.5
Qu     178805 E=     -391.1325741420 steps=  514 RMS= 0.90961E-03 Markov E=    -402.0833027     t=   722050.1
Qu     178806 E=     -380.5787163401 steps=  820 RMS= 0.80152E-03 Markov E=    -402.0833027     t=   722052.9
Qu     178807 E=     -388.1769923386 steps=  659 RMS= 0.80236E-03 Markov E=    -402.0833027     t=   722055.1
Qu     178808 E=     -402.0833104862 steps=  475 RMS= 0.98202E-03 Markov E=    -402.0833027     t=   722056.5
Qu     178809 E=     -387.5227343781 steps=  706 RMS= 0.95374E-03 Markov E=    -402.0833105     t=   722058.9
Qu     178810 E=     -402.0832879282 steps=  336 RMS= 0.99464E-03 Markov E=    -402.0833105     t=   722059.8
Qu     178811 E=     -386.8423318822 steps=  495 RMS= 0.77877E-03 Markov E=    -402.0832879     t=   722061.3
Qu     178812 E=     -402.0833071601 steps=  383 RMS= 0.85254E-03 Markov E=    -402.0832879     t=   722062.3
Qu     178813 E=     -402.0832986970 steps=  470 RMS= 0.95431E-03 Markov E=    -402.0833072     t=   722063.7
Qu     178814 E=     -400.3871461016 steps=  376 RMS= 0.82598E-03 Markov E=    -402.0832987     t=   722064.7
Qu     178815 E=     -402.1840409133 steps=  378 RMS= 0.74456E-03 Markov E=    -402.0832987     t=   722065.7
Qu     178816 E=     -392.3344345413 steps= 1383 RMS= 0.96641E-03 Markov E=    -402.1840409     t=   722070.9
Qu     178817 E=     -394.3165700033 steps=  797 RMS= 0.79462E-03 Markov E=    -402.1840409     t=   722073.7
Qu     178818 E=     -402.1840242627 steps=  685 RMS= 0.98685E-03 Markov E=    -402.1840409     t=   722076.1
Qu     178819 E=     -398.5857716852 steps=  532 RMS= 0.92213E-03 Markov E=    -402.1840243     t=   722077.8
Qu     178820 E=     -394.1571282156 steps=  466 RMS= 0.90441E-03 Markov E=    -402.1840243     t=   722079.1
Qu     178821 E=     -390.4749299995 steps=  659 RMS= 0.84711E-03 Markov E=    -402.1840243     t=   722081.3
Qu     178822 E=     -399.0117961031 steps=  491 RMS= 0.62698E-03 Markov E=    -402.1840243     t=   722082.8
Qu     178823 E=     -392.6699367417 steps=  553 RMS= 0.84788E-03 Markov E=    -402.1840243     t=   722084.6
Qu     178824 E=     -391.7884330886 steps=  916 RMS= 0.93669E-03 Markov E=    -402.1840243     t=   722087.9
Qu     178825 E=     -402.1840313033 steps=  489 RMS= 0.93373E-03 Markov E=    -402.1840243     t=   722089.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178826  did not converge
Qu     178826 E=   426673.4275885848 steps= 7666 RMS= 0.31987E-02 Markov E=    -402.1840313     t=   722123.3
Qu     178827 E=     -401.1795615920 steps=  767 RMS= 0.61297E-03 Markov E=    -402.1840313     t=   722125.9
Qu     178828 E=     -388.3944174870 steps=  489 RMS= 0.95034E-03 Markov E=    -402.1840313     t=   722127.4
Qu     178829 E=     -386.0177213176 steps=  565 RMS= 0.80948E-03 Markov E=    -402.1840313     t=   722129.2
Qu     178830 E=     -390.6543145341 steps=  803 RMS= 0.86224E-03 Markov E=    -402.1840313     t=   722132.1
Qu     178831 E=     -405.2150933308 steps=  640 RMS= 0.92205E-03 Markov E=    -402.1840313     t=   722134.2
Qu     178832 E=     -397.3039861336 steps=  538 RMS= 0.95296E-03 Markov E=    -405.2150933     t=   722135.9
Qu     178833 E=     -377.0593871940 steps=  639 RMS= 0.77336E-03 Markov E=    -405.2150933     t=   722138.1
Qu     178834 E=     -393.5919202038 steps=  799 RMS= 0.67959E-03 Markov E=    -405.2150933     t=   722140.9
Qu     178835 E=     -402.2036527619 steps=  924 RMS= 0.96551E-03 Markov E=    -405.2150933     t=   722144.3
Qu     178836 E=     -391.4912473807 steps=  773 RMS= 0.81116E-03 Markov E=    -405.2150933     t=   722147.1
WARNING - Quench  178837  did not converge
Qu     178837 E=  1068583.6477843660 steps=10000 RMS=  2.6994     Markov E=    -405.2150933     t=   722192.0
Qu     178838 E=     -396.3030375776 steps=  835 RMS= 0.87496E-03 Markov E=    -405.2150933     t=   722194.9
Qu     178839 E=     3283.7759873158 steps=  777 RMS= 0.81788E-03 Markov E=    -405.2150933     t=   722197.6
Qu     178840 E=     -382.7434553611 steps=  829 RMS= 0.97627E-03 Markov E=    -405.2150933     t=   722200.5
Qu     178841 E=     -383.9868226008 steps=  693 RMS= 0.77351E-03 Markov E=    -405.2150933     t=   722202.7
Qu     178842 E=     -396.0087453744 steps=  822 RMS= 0.78851E-03 Markov E=    -405.2150933     t=   722205.6
Qu     178843 E=     -398.8829375589 steps=  980 RMS= 0.94742E-03 Markov E=    -405.2150933     t=   722209.3
Qu     178844 E=     -405.2150949701 steps=  500 RMS= 0.87012E-03 Markov E=    -405.2150933     t=   722210.8
Qu     178845 E=     -402.1840210129 steps=  434 RMS= 0.99723E-03 Markov E=    -405.2150950     t=   722212.1
Qu     178846 E=     -402.1839900373 steps=  364 RMS= 0.91566E-03 Markov E=    -405.2150950     t=   722213.0
Qu     178847 E=     -390.9161543386 steps=  505 RMS= 0.93710E-03 Markov E=    -405.2150950     t=   722214.6
Qu     178848 E=     -402.0580315050 steps=  699 RMS= 0.66780E-03 Markov E=    -405.2150950     t=   722216.9
Qu     178849 E=     -404.8901611925 steps=  507 RMS= 0.95317E-03 Markov E=    -405.2150950     t=   722218.5
Qu     178850 E=     -400.4540972455 steps=  598 RMS= 0.99889E-03 Markov E=    -404.8901612     t=   722220.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178851  did not converge
Qu     178851 E=   419035.7795889952 steps= 3793 RMS= 0.19437E-01 Markov E=    -404.8901612     t=   722237.4
Qu     178852 E=     -398.6603272307 steps=  538 RMS= 0.61929E-03 Markov E=    -404.8901612     t=   722239.0
Qu     178853 E=     -403.1424337347 steps=  722 RMS= 0.80137E-03 Markov E=    -404.8901612     t=   722241.5
Qu     178854 E=     -395.9813003475 steps=  587 RMS= 0.81506E-03 Markov E=    -404.8901612     t=   722243.4
Qu     178855 E=     -402.1948141373 steps=  417 RMS= 0.88666E-03 Markov E=    -404.8901612     t=   722244.5
Qu     178856 E=     -400.2416423243 steps=  647 RMS= 0.92075E-03 Markov E=    -404.8901612     t=   722246.7
Qu     178857 E=     -401.5190576231 steps=  661 RMS= 0.96394E-03 Markov E=    -404.8901612     t=   722248.8
Qu     178858 E=     -404.8901485888 steps=  545 RMS= 0.91352E-03 Markov E=    -404.8901612     t=   722250.6
Qu     178859 E=     -406.9730367205 steps=  470 RMS= 0.88722E-03 Markov E=    -404.8901486     t=   722252.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178860  did not converge
Qu     178860 E=  1063705.6617359030 steps= 6626 RMS= 0.18450E-01 Markov E=    -406.9730367     t=   722282.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178861  did not converge
Qu     178861 E=   973307.2823900395 steps=  131 RMS=  14806.     Markov E=    -406.9730367     t=   722283.4
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     178862 E=     -408.4454846254 steps=  608 RMS= 0.94175E-03 Markov E=    -406.9730367     t=   722285.4
Qu     178863 E=     -406.9838416759 steps=  545 RMS= 0.96433E-03 Markov E=    -408.4454846     t=   722287.1
Qu     178864 E=     3275.3568730004 steps= 1577 RMS= 0.93694E-03 Markov E=    -408.4454846     t=   722293.3
Qu     178865 E=     -398.6856874639 steps=  491 RMS= 0.94296E-03 Markov E=    -408.4454846     t=   722294.8
Qu     178866 E=     -385.4309588764 steps=  866 RMS= 0.74000E-03 Markov E=    -408.4454846     t=   722297.9
Qu     178867 E=     -395.1566093284 steps=  756 RMS= 0.99963E-03 Markov E=    -408.4454846     t=   722300.4
Qu     178868 E=     -388.7172259240 steps=  872 RMS= 0.95126E-03 Markov E=    -408.4454846     t=   722303.6
Qu     178869 E=     -394.6400502475 steps=  928 RMS= 0.76084E-03 Markov E=    -408.4454846     t=   722306.9
Qu     178870 E=     -399.2775268409 steps=  452 RMS= 0.98377E-03 Markov E=    -408.4454846     t=   722308.3
WARNING - Quench  178871  did not converge
Qu     178871 E=   942173.2163151939 steps=10000 RMS=  1.8827     Markov E=    -408.4454846     t=   722354.8
Qu     178872 E=     -408.4454767907 steps=  334 RMS= 0.91763E-03 Markov E=    -408.4454846     t=   722355.7
Qu     178873 E=     -406.0694783710 steps=  431 RMS= 0.76139E-03 Markov E=    -408.4454768     t=   722356.9
Qu     178874 E=     -408.4454823617 steps=  397 RMS= 0.87785E-03 Markov E=    -408.4454768     t=   722358.0
Qu     178875 E=     3277.9078132346 steps=  741 RMS= 0.96877E-03 Markov E=    -408.4454824     t=   722360.6
Qu     178876 E=     -399.9613387902 steps=  810 RMS= 0.76850E-03 Markov E=    -408.4454824     t=   722363.3
Qu     178877 E=     -391.3848224782 steps=  861 RMS= 0.90764E-03 Markov E=    -408.4454824     t=   722366.3
Qu     178878 E=     -375.3082238657 steps=  710 RMS= 0.97241E-03 Markov E=    -408.4454824     t=   722368.6
Qu     178879 E=     -400.9396820072 steps=  647 RMS= 0.81512E-03 Markov E=    -408.4454824     t=   722370.8
Qu     178880 E=     -400.9327846219 steps=  824 RMS= 0.94908E-03 Markov E=    -408.4454824     t=   722373.6
Qu     178881 E=     -406.9730464805 steps= 1182 RMS= 0.64760E-03 Markov E=    -408.4454824     t=   722378.0
Qu     178882 E=     -394.8570092281 steps=  541 RMS= 0.84670E-03 Markov E=    -406.9730465     t=   722379.6
Qu     178883 E=     -407.6837515597 steps=  730 RMS= 0.97673E-03 Markov E=    -406.9730465     t=   722382.1
Qu     178884 E=     -407.7044693853 steps=  693 RMS= 0.78177E-03 Markov E=    -407.6837516     t=   722384.5
Qu     178885 E=     -405.0126967205 steps=  622 RMS= 0.91341E-03 Markov E=    -407.7044694     t=   722386.6
Qu     178886 E=     -406.1673547045 steps=  561 RMS= 0.85951E-03 Markov E=    -407.7044694     t=   722388.4
Qu     178887 E=     -407.7044699102 steps=  415 RMS= 0.80289E-03 Markov E=    -407.7044694     t=   722389.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178888  did not converge
Qu     178888 E=   419320.0754540301 steps= 8255 RMS= 0.76200E-02 Markov E=    -407.7044699     t=   722426.2
Qu     178889 E=     3277.4365525432 steps=  494 RMS= 0.98082E-03 Markov E=    -407.7044699     t=   722427.7
Qu     178890 E=     -395.0862813695 steps=  627 RMS= 0.71466E-03 Markov E=    -407.7044699     t=   722429.8
Qu     178891 E=     -401.5697632543 steps=  351 RMS= 0.95457E-03 Markov E=    -407.7044699     t=   722430.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178892  did not converge
Qu     178892 E=   390962.1594539172 steps= 4213 RMS= 0.37541E-01 Markov E=    -407.7044699     t=   722449.4
Qu     178893 E=     -403.1593216331 steps=  457 RMS= 0.88919E-03 Markov E=    -407.7044699     t=   722450.9
Qu     178894 E=     -389.2787407010 steps=  689 RMS= 0.85993E-03 Markov E=    -407.7044699     t=   722453.7
Qu     178895 E=     -407.7871373727 steps=  702 RMS= 0.49615E-03 Markov E=    -407.7044699     t=   722456.0
Qu     178896 E=     -406.2750308481 steps=  500 RMS= 0.87180E-03 Markov E=    -407.7871374     t=   722457.6
Qu     178897 E=     -407.9360728966 steps=  713 RMS= 0.87748E-03 Markov E=    -406.2750308     t=   722460.0
Qu     178898 E=     -406.8259318218 steps=  420 RMS= 0.89694E-03 Markov E=    -407.9360729     t=   722461.2
Qu     178899 E=     -388.3543866603 steps=  527 RMS= 0.96951E-03 Markov E=    -407.9360729     t=   722462.8
Qu     178900 E=     -407.9366845651 steps=  432 RMS= 0.83938E-03 Markov E=    -407.9360729     t=   722464.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     178901 E=     -391.0015676279 steps=  764 RMS= 0.61249E-03 Markov E=    -407.9366846     t=   722466.6
Qu     178902 E=     -395.9313349576 steps=  472 RMS= 0.87966E-03 Markov E=    -407.9366846     t=   722468.0
Qu     178903 E=     -387.2883697021 steps=  627 RMS= 0.99362E-03 Markov E=    -407.9366846     t=   722470.1
Qu     178904 E=     -388.1847799415 steps=  477 RMS= 0.78849E-03 Markov E=    -407.9366846     t=   722471.4
Qu     178905 E=     -380.8875538804 steps= 1109 RMS= 0.90310E-03 Markov E=    -407.9366846     t=   722475.6
Qu     178906 E=     -385.8945657664 steps=  757 RMS= 0.97861E-03 Markov E=    -407.9366846     t=   722478.1
Qu     178907 E=     -403.2723895779 steps=  608 RMS= 0.67308E-03 Markov E=    -407.9366846     t=   722480.1
Qu     178908 E=     -407.9366595428 steps=  346 RMS= 0.96428E-03 Markov E=    -407.9366846     t=   722481.0
Qu     178909 E=     -407.6705842957 steps=  428 RMS= 0.86691E-03 Markov E=    -407.9366595     t=   722482.2
Qu     178910 E=     -406.8259566436 steps=  600 RMS= 0.87586E-03 Markov E=    -407.6705843     t=   722484.1
Qu     178911 E=     -395.2127266279 steps=  712 RMS= 0.99778E-03 Markov E=    -406.8259566     t=   722486.6
Qu     178912 E=     -402.6321647246 steps=  973 RMS= 0.88460E-03 Markov E=    -406.8259566     t=   722490.2
Qu     178913 E=     -384.7179987202 steps=  603 RMS= 0.87889E-03 Markov E=    -406.8259566     t=   722492.0
Qu     178914 E=     -394.6687885817 steps=  404 RMS= 0.99899E-03 Markov E=    -406.8259566     t=   722493.1
Qu     178915 E=     -406.2750554825 steps=  436 RMS= 0.76935E-03 Markov E=    -406.8259566     t=   722494.4
Qu     178916 E=     -379.6373462656 steps=  876 RMS= 0.61352E-03 Markov E=    -406.2750555     t=   722497.6
Qu     178917 E=     -371.8074292989 steps=  791 RMS= 0.82610E-03 Markov E=    -406.2750555     t=   722500.2
Qu     178918 E=     -399.7637155598 steps=  896 RMS= 0.93574E-03 Markov E=    -406.2750555     t=   722503.5
Qu     178919 E=     -397.0435218303 steps=  571 RMS= 0.87597E-03 Markov E=    -406.2750555     t=   722505.3
Qu     178920 E=     -407.6705931483 steps=  444 RMS= 0.95986E-03 Markov E=    -406.2750555     t=   722506.6
Qu     178921 E=     -401.0420957188 steps=  654 RMS= 0.98845E-03 Markov E=    -407.6705931     t=   722508.7
Qu     178922 E=     -401.6780037783 steps=  645 RMS= 0.94565E-03 Markov E=    -401.0420957     t=   722510.9
Qu     178923 E=     -403.3255197956 steps=  456 RMS= 0.97753E-03 Markov E=    -401.6780038     t=   722512.2
Qu     178924 E=     -385.9913250652 steps=  410 RMS= 0.96047E-03 Markov E=    -403.3255198     t=   722513.4
Qu     178925 E=     -401.6780179038 steps=  500 RMS= 0.85769E-03 Markov E=    -403.3255198     t=   722514.9
Qu     178926 E=     -403.3255494414 steps=  445 RMS= 0.75324E-03 Markov E=    -401.6780179     t=   722516.2
Qu     178927 E=     -398.2488529942 steps=  373 RMS= 0.93578E-03 Markov E=    -403.3255494     t=   722517.2
Qu     178928 E=     -385.4761061907 steps=  599 RMS= 0.88682E-03 Markov E=    -403.3255494     t=   722519.0
Qu     178929 E=     -386.7443579763 steps=  875 RMS= 0.67042E-03 Markov E=    -403.3255494     t=   722522.0
Qu     178930 E=     -392.8124090103 steps=  765 RMS= 0.98457E-03 Markov E=    -403.3255494     t=   722524.6
Qu     178931 E=     -401.6865784920 steps=  737 RMS= 0.93169E-03 Markov E=    -403.3255494     t=   722527.1
Qu     178932 E=     -403.3255595233 steps=  415 RMS= 0.93543E-03 Markov E=    -403.3255494     t=   722528.3
Qu     178933 E=     -401.6780216992 steps=  527 RMS= 0.98505E-03 Markov E=    -403.3255595     t=   722529.9
Qu     178934 E=     -403.9943291322 steps=  379 RMS= 0.83609E-03 Markov E=    -401.6780217     t=   722530.9
Qu     178935 E=     -403.6754532500 steps=  353 RMS= 0.80287E-03 Markov E=    -403.9943291     t=   722531.9
Qu     178936 E=     -397.4923794039 steps=  486 RMS= 0.90742E-03 Markov E=    -403.6754533     t=   722533.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178937  did not converge
Qu     178937 E=   912829.4972906540 steps= 7722 RMS= 0.11109E-01 Markov E=    -403.6754533     t=   722568.2
Qu     178938 E=     -386.7800441638 steps=  888 RMS= 0.76542E-03 Markov E=    -403.6754533     t=   722571.3
Qu     178939 E=     -390.1592064063 steps=  651 RMS= 0.82007E-03 Markov E=    -403.6754533     t=   722573.4
Qu     178940 E=     -399.4469140112 steps=  303 RMS= 0.88311E-03 Markov E=    -403.6754533     t=   722574.2
WARNING - Quench  178941  did not converge
Qu     178941 E=  1216534.8170088620 steps=10000 RMS=  1.0606     Markov E=    -403.6754533     t=   722617.5
Qu     178942 E=     -399.3899143863 steps=  495 RMS= 0.70249E-03 Markov E=    -403.6754533     t=   722618.9
Qu     178943 E=     -403.9943496475 steps=  560 RMS= 0.69964E-03 Markov E=    -403.6754533     t=   722620.7
WARNING - Quench  178944  did not converge
Qu     178944 E=  1019777.7523967100 steps=10000 RMS= 0.62429E-01 Markov E=    -403.9943496     t=   722666.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178945  did not converge
Qu     178945 E=  1644858.8139397640 steps= 6257 RMS= 0.20415E-01 Markov E=    -403.9943496     t=   722695.5
Qu     178946 E=     -385.7264271898 steps=  707 RMS= 0.86083E-03 Markov E=    -403.9943496     t=   722697.9
Qu     178947 E=     -386.6868382199 steps=  517 RMS= 0.94145E-03 Markov E=    -403.9943496     t=   722699.5
Qu     178948 E=     -405.4905400630 steps=  357 RMS= 0.98456E-03 Markov E=    -403.9943496     t=   722700.4
Qu     178949 E=     -403.3255538963 steps=  450 RMS= 0.95629E-03 Markov E=    -405.4905401     t=   722701.7
Qu     178950 E=     -403.6744784665 steps=  331 RMS= 0.98356E-03 Markov E=    -405.4905401     t=   722702.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     178951 E=     -403.9915087223 steps=  403 RMS= 0.93060E-03 Markov E=    -405.4905401     t=   722703.7
Qu     178952 E=     -383.3875241155 steps=  461 RMS= 0.92034E-03 Markov E=    -405.4905401     t=   722705.1
Qu     178953 E=     -375.0822605789 steps=  525 RMS= 0.64521E-03 Markov E=    -405.4905401     t=   722706.6
Qu     178954 E=     -405.4918568797 steps=  563 RMS= 0.86986E-03 Markov E=    -405.4905401     t=   722708.4
Qu     178955 E=     -405.4905754701 steps=  514 RMS= 0.75775E-03 Markov E=    -405.4918569     t=   722710.0
Qu     178956 E=     -398.9961969543 steps= 1088 RMS= 0.90438E-03 Markov E=    -405.4905755     t=   722714.0
Qu     178957 E=     -399.2186165315 steps=  588 RMS= 0.88330E-03 Markov E=    -405.4905755     t=   722715.8
Qu     178958 E=     -400.9870915705 steps=  684 RMS= 0.99848E-03 Markov E=    -405.4905755     t=   722718.2
Qu     178959 E=     -400.5025015407 steps=  438 RMS= 0.87383E-03 Markov E=    -405.4905755     t=   722719.5
Qu     178960 E=     -400.5208810993 steps=  700 RMS= 0.74902E-03 Markov E=    -405.4905755     t=   722721.7
Qu     178961 E=     -377.2323686403 steps=  689 RMS= 0.93342E-03 Markov E=    -405.4905755     t=   722723.9
Qu     178962 E=     -405.4905660433 steps=  430 RMS= 0.86007E-03 Markov E=    -405.4905755     t=   722725.2
Qu     178963 E=     -403.2348091265 steps=  449 RMS= 0.97974E-03 Markov E=    -405.4905660     t=   722726.5
Qu     178964 E=     -403.9943303553 steps=  406 RMS= 0.97759E-03 Markov E=    -405.4905660     t=   722727.6
Qu     178965 E=     -405.4905629468 steps=  506 RMS= 0.86288E-03 Markov E=    -405.4905660     t=   722729.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  178966  did not converge
Qu     178966 E=  1063054.8715760970 steps= 8388 RMS= 0.51376E-01 Markov E=    -405.4905629     t=   722766.8
Qu     178967 E=     -398.1366713074 steps=  779 RMS= 0.98234E-03 Markov E=    -405.4905629     t=   722769.5
Qu     178968 E=     -405.4905464362 steps=  428 RMS= 0.88899E-03 Markov E=    -405.4905629     t=   722770.8
Qu     178969 E=     -382.9413182725 steps=  487 RMS= 0.89047E-03 Markov E=    -405.4905464     t=   722772.2
Qu     178970 E=     -406.2546624718 steps=  504 RMS= 0.90755E-03 Markov E=    -405.4905464     t=   722773.7
Qu     178971 E=     -401.3200834140 steps=  407 RMS= 0.90005E-03 Markov E=    -406.2546625     t=   722774.8
Qu     178972 E=     -396.0853312228 steps=  688 RMS= 0.85971E-03 Markov E=    -406.2546625     t=   722777.1
Qu     178973 E=     -395.9200441273 steps=  527 RMS= 0.95794E-03 Markov E=    -406.2546625     t=   722778.6
Qu     178974 E=     -401.2976248944 steps=  770 RMS= 0.81527E-03 Markov E=    -406.2546625     t=   722781.2
Qu     178975 E=     -389.8746530926 steps=  563 RMS= 0.87063E-03 Markov E=    -406.2546625     t=   722783.0
Qu     178976 E=     -395.6322619130 steps=  432 RMS= 0.83046E-03 Markov E=    -406.2546625     t=   722784.2
Qu     178977 E=     -404.9530706321 steps=  394 RMS= 0.69196E-03 Markov E=    -406.2546625     t=   722785.2
Qu     178978 E=     -387.5311958706 steps=  796 RMS= 0.47424E-03 Markov E=    -406.2546625     t=   722788.0
Qu     178979 E=     -397.9612588149 steps=  461 RMS= 0.92250E-03 Markov E=    -406.2546625     t=   722789.4
Qu     178980 E=     -390.3095199649 steps=  755 RMS= 0.97390E-03 Markov E=    -406.2546625     t=   722792.0
Qu     178981 E=     -385.3051651457 steps=  743 RMS= 0.99611E-03 Markov E=    -406.2546625     t=   722794.6
Qu     178982 E=     -391.9293874685 steps=  624 RMS= 0.83818E-03 Markov E=    -406.2546625     t=   722796.7
Qu     178983 E=     -382.7495206394 steps= 1099 RMS= 0.59932E-03 Markov E=    -406.2546625     t=   722800.7
Qu     178984 E=     -404.9530693806 steps=  352 RMS= 0.71093E-03 Markov E=    -406.2546625     t=   722801.7
Qu     178985 E=     -386.1057202603 steps=  826 RMS= 0.86544E-03 Markov E=    -406.2546625     t=   722804.6
Qu     178986 E=     -395.4933371312 steps=  540 RMS= 0.95322E-03 Markov E=    -406.2546625     t=   722806.3
Qu     178987 E=     -406.2546737830 steps=  420 RMS= 0.85093E-03 Markov E=    -406.2546625     t=   722807.5
Qu     178988 E=     -406.2546744532 steps=  450 RMS= 0.94507E-03 Markov E=    -406.2546738     t=   722808.8
Qu     178989 E=     -405.9511599763 steps=  520 RMS= 0.97507E-03 Markov E=    -406.2546745     t=   722810.4
Qu     178990 E=     -383.5049565928 steps=  660 RMS= 0.75544E-03 Markov E=    -406.2546745     t=   722812.6
Qu     178991 E=     -395.4526681074 steps=  526 RMS= 0.93810E-03 Markov E=    -406.2546745     t=   722814.2
Qu     178992 E=     -395.8993586566 steps=  534 RMS= 0.85730E-03 Markov E=    -406.2546745     t=   722815.9
Qu     178993 E=     -406.2546601403 steps=  431 RMS= 0.89418E-03 Markov E=    -406.2546745     t=   722817.1
Qu     178994 E=     -406.2546693162 steps=  395 RMS= 0.83957E-03 Markov E=    -406.2546601     t=   722818.2
Qu     178995 E=     2094.2329998576 steps=  632 RMS= 0.97811E-03 Markov E=    -406.2546693     t=   722820.3
Qu     178996 E=     -391.6124447554 steps=  449 RMS= 0.99382E-03 Markov E=    -406.2546693     t=   722821.6
Qu     178997 E=     -388.0631752791 steps=  484 RMS= 0.95531E-03 Markov E=    -406.2546693     t=   722823.0
Qu     178998 E=     -406.2546620447 steps=  345 RMS= 0.91062E-03 Markov E=    -406.2546693     t=   722823.9
Qu     178999 E=     -404.7301367929 steps=  338 RMS= 0.98016E-03 Markov E=    -406.2546620     t=   722824.8
Qu     179000 E=     -400.9002810736 steps=  616 RMS= 0.89807E-03 Markov E=    -404.7301368     t=   722826.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     179001 E=     -396.3845428189 steps= 1058 RMS= 0.77399E-03 Markov E=    -400.9002811     t=   722830.7
Qu     179002 E=     -376.5812275354 steps=  451 RMS= 0.90668E-03 Markov E=    -400.9002811     t=   722832.0
Qu     179003 E=     -406.2546712571 steps=  475 RMS= 0.88857E-03 Markov E=    -400.9002811     t=   722833.4
Qu     179004 E=     -403.0591838589 steps=  410 RMS= 0.73004E-03 Markov E=    -406.2546713     t=   722834.5
Qu     179005 E=     -406.2545854192 steps=  304 RMS= 0.95627E-03 Markov E=    -406.2546713     t=   722835.3
WARNING - Quench  179006  did not converge
Qu     179006 E=   405188.3074308056 steps=10000 RMS=  4.4468     Markov E=    -406.2545854     t=   722878.7
Qu     179007 E=     -389.7601017807 steps=  546 RMS= 0.97811E-03 Markov E=    -406.2545854     t=   722880.4
Qu     179008 E=     -406.2563458460 steps=  595 RMS= 0.98782E-03 Markov E=    -406.2545854     t=   722882.4
Qu     179009 E=     -394.2457694555 steps=  672 RMS= 0.81154E-03 Markov E=    -406.2563458     t=   722884.7
Qu     179010 E=     -404.5900274556 steps=  330 RMS= 0.95557E-03 Markov E=    -406.2563458     t=   722885.5
Qu     179011 E=     -398.6339036229 steps=  415 RMS= 0.94681E-03 Markov E=    -404.5900275     t=   722886.7
Qu     179012 E=     -402.1354149694 steps=  741 RMS= 0.74080E-03 Markov E=    -404.5900275     t=   722889.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179013  did not converge
Qu     179013 E=  1023422.8865598430 steps= 9453 RMS= 0.33091E-01 Markov E=    -404.5900275     t=   722931.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179014  did not converge
Qu     179014 E=  1863766.7043619770 steps= 8211 RMS= 0.50125E-01 Markov E=    -404.5900275     t=   722967.7
Qu     179015 E=     -403.0591615733 steps=  446 RMS= 0.96420E-03 Markov E=    -404.5900275     t=   722969.0
Qu     179016 E=     -386.9640711097 steps=  677 RMS= 0.81978E-03 Markov E=    -404.5900275     t=   722971.2
Qu     179017 E=     -392.0852343391 steps=  381 RMS= 0.98785E-03 Markov E=    -404.5900275     t=   722972.3
Qu     179018 E=     -404.5900475568 steps=  336 RMS= 0.73495E-03 Markov E=    -404.5900275     t=   722973.1
Qu     179019 E=     -398.9565184781 steps=  537 RMS= 0.84916E-03 Markov E=    -404.5900476     t=   722974.8
Qu     179020 E=     -392.4804491895 steps=  444 RMS= 0.90067E-03 Markov E=    -404.5900476     t=   722976.0
Qu     179021 E=     -403.2423624704 steps=  811 RMS= 0.98620E-03 Markov E=    -404.5900476     t=   722978.9
Qu     179022 E=     -401.0068343339 steps=  837 RMS= 0.98921E-03 Markov E=    -403.2423625     t=   722981.8
Qu     179023 E=     -401.0040021821 steps=  756 RMS= 0.96819E-03 Markov E=    -403.2423625     t=   722984.3
Qu     179024 E=     -403.2422925385 steps=  409 RMS= 0.67725E-03 Markov E=    -403.2423625     t=   722985.4
Qu     179025 E=     -403.2422720052 steps=  387 RMS= 0.98895E-03 Markov E=    -403.2422925     t=   722986.5
Qu     179026 E=     -403.2637285428 steps=  554 RMS= 0.75282E-03 Markov E=    -403.2422720     t=   722988.2
Qu     179027 E=     -403.2422498879 steps=  366 RMS= 0.92313E-03 Markov E=    -403.2637285     t=   722989.1
Qu     179028 E=     -403.2422894713 steps=  331 RMS= 0.87534E-03 Markov E=    -403.2422499     t=   722990.0
Qu     179029 E=     -398.9613880404 steps=  441 RMS= 0.98512E-03 Markov E=    -403.2422895     t=   722991.2
Qu     179030 E=     -398.9613835557 steps=  411 RMS= 0.88161E-03 Markov E=    -403.2422895     t=   722992.3
Qu     179031 E=     -387.4947809350 steps=  857 RMS= 0.94723E-03 Markov E=    -403.2422895     t=   722995.4
Qu     179032 E=     -387.3732079459 steps=  803 RMS= 0.69236E-03 Markov E=    -403.2422895     t=   722998.1
Qu     179033 E=     -394.9899702428 steps=  470 RMS= 0.97997E-03 Markov E=    -403.2422895     t=   722999.4
Qu     179034 E=     -400.3398364837 steps=  666 RMS= 0.85240E-03 Markov E=    -403.2422895     t=   723001.7
Qu     179035 E=     -403.2422881773 steps=  645 RMS= 0.87723E-03 Markov E=    -403.2422895     t=   723003.8
Qu     179036 E=     -403.2422852548 steps=  442 RMS= 0.84132E-03 Markov E=    -403.2422882     t=   723005.0
Qu     179037 E=     -401.0017644363 steps=  848 RMS= 0.97869E-03 Markov E=    -403.2422853     t=   723008.0
Qu     179038 E=     -387.1489837600 steps=  732 RMS= 0.85250E-03 Markov E=    -403.2422853     t=   723010.4
Qu     179039 E=     -376.3765555278 steps=  799 RMS= 0.89596E-03 Markov E=    -403.2422853     t=   723013.3
Qu     179040 E=     -388.8176501312 steps=  934 RMS= 0.97995E-03 Markov E=    -403.2422853     t=   723016.6
Qu     179041 E=     -398.4755921621 steps=  349 RMS= 0.81529E-03 Markov E=    -403.2422853     t=   723017.5
Qu     179042 E=     -403.2422506867 steps=  331 RMS= 0.97177E-03 Markov E=    -403.2422853     t=   723018.3
Qu     179043 E=     -386.6344125053 steps=  731 RMS= 0.63348E-03 Markov E=    -403.2422507     t=   723020.7
Qu     179044 E=     -403.2422902613 steps=  616 RMS= 0.96928E-03 Markov E=    -403.2422507     t=   723022.7
Qu     179045 E=     -397.6156995484 steps=  641 RMS= 0.59157E-03 Markov E=    -403.2422903     t=   723024.8
Qu     179046 E=     -397.7759483267 steps=  414 RMS= 0.69740E-03 Markov E=    -403.2422903     t=   723026.0
Qu     179047 E=     -392.0722346384 steps=  524 RMS= 0.83945E-03 Markov E=    -403.2422903     t=   723027.6
Qu     179048 E=     -401.0068058195 steps=  833 RMS= 0.61890E-03 Markov E=    -403.2422903     t=   723030.5
Qu     179049 E=     -403.2422671621 steps=  359 RMS= 0.97616E-03 Markov E=    -403.2422903     t=   723031.4
Qu     179050 E=     -403.4569901412 steps=  496 RMS= 0.88977E-03 Markov E=    -403.2422672     t=   723032.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     179051 E=     -381.2064902066 steps=  895 RMS= 0.91662E-03 Markov E=    -403.4569901     t=   723035.9
Qu     179052 E=     -401.8346783039 steps=  479 RMS= 0.96884E-03 Markov E=    -403.4569901     t=   723037.3
Qu     179053 E=     -397.5978241627 steps=  432 RMS= 0.89460E-03 Markov E=    -401.8346783     t=   723038.5
Qu     179054 E=     -395.8392008397 steps= 1085 RMS= 0.93137E-03 Markov E=    -397.5978242     t=   723042.6
Qu     179055 E=     -383.4767917258 steps=  511 RMS= 0.95833E-03 Markov E=    -397.5978242     t=   723044.1
Qu     179056 E=     -400.1629054787 steps=  767 RMS= 0.88495E-03 Markov E=    -397.5978242     t=   723046.7
Qu     179057 E=     -400.1627791155 steps=  540 RMS= 0.99993E-03 Markov E=    -400.1629055     t=   723048.4
Qu     179058 E=     -400.1628694870 steps=  387 RMS= 0.81658E-03 Markov E=    -400.1627791     t=   723049.5
Qu     179059 E=     -379.6513343320 steps=  493 RMS= 0.96191E-03 Markov E=    -400.1628695     t=   723050.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179060  did not converge
Qu     179060 E=  1046654.1465580060 steps= 9089 RMS= 0.21083E-01 Markov E=    -400.1628695     t=   723092.4
Qu     179061 E=     -403.8773192163 steps=  760 RMS= 0.93369E-03 Markov E=    -400.1628695     t=   723095.0
Qu     179062 E=     -399.0273034379 steps=  377 RMS= 0.86267E-03 Markov E=    -403.8773192     t=   723096.0
Qu     179063 E=     -402.0665654568 steps=  452 RMS= 0.92695E-03 Markov E=    -403.8773192     t=   723097.3
Qu     179064 E=     -399.0372753898 steps=  652 RMS= 0.87210E-03 Markov E=    -403.8773192     t=   723099.4
Qu     179065 E=     -387.0528661328 steps=  510 RMS= 0.99210E-03 Markov E=    -399.0372754     t=   723100.9
Qu     179066 E=     -399.0273119108 steps=  389 RMS= 0.89093E-03 Markov E=    -399.0372754     t=   723101.9
Qu     179067 E=     -399.0273056669 steps=  417 RMS= 0.87121E-03 Markov E=    -399.0273119     t=   723103.0
WARNING - Quench  179068  did not converge
Qu     179068 E=   912956.4160591731 steps=10000 RMS= 0.19246     Markov E=    -399.0273057     t=   723147.3
Qu     179069 E=     -399.0273184480 steps=  434 RMS= 0.70478E-03 Markov E=    -399.0273057     t=   723148.5
Qu     179070 E=     -403.8332090180 steps=  519 RMS= 0.99228E-03 Markov E=    -399.0273184     t=   723150.1
Qu     179071 E=     -389.5051966415 steps=  975 RMS= 0.82816E-03 Markov E=    -403.8332090     t=   723153.6
Qu     179072 E=     -403.8314631889 steps=  463 RMS= 0.83241E-03 Markov E=    -403.8332090     t=   723154.9
Qu     179073 E=     -382.8985377122 steps=  770 RMS= 0.84997E-03 Markov E=    -403.8314632     t=   723157.5
Qu     179074 E=     -402.0033131152 steps=  729 RMS= 0.98409E-03 Markov E=    -403.8314632     t=   723160.0
Qu     179075 E=     -397.8113143938 steps=  848 RMS= 0.88093E-03 Markov E=    -402.0033131     t=   723162.9
Qu     179076 E=     -398.8330239195 steps=  795 RMS= 0.82292E-03 Markov E=    -402.0033131     t=   723165.7
Qu     179077 E=     -398.5230678136 steps=  358 RMS= 0.77036E-03 Markov E=    -402.0033131     t=   723166.6
Qu     179078 E=     -403.1477861495 steps=  734 RMS= 0.90564E-03 Markov E=    -402.0033131     t=   723169.1
Qu     179079 E=     -403.1477359092 steps=  429 RMS= 0.99851E-03 Markov E=    -403.1477861     t=   723170.3
Qu     179080 E=     -401.5328629551 steps=  475 RMS= 0.90140E-03 Markov E=    -403.1477359     t=   723171.7
Qu     179081 E=     -399.8608586464 steps=  613 RMS= 0.87643E-03 Markov E=    -403.1477359     t=   723173.8
Qu     179082 E=     -398.1895252370 steps=  587 RMS= 0.97035E-03 Markov E=    -403.1477359     t=   723175.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179083  did not converge
Qu     179083 E=   942170.9991573564 steps= 9586 RMS= 0.14122E-01 Markov E=    -403.1477359     t=   723219.6
Qu     179084 E=     -385.7383277040 steps=  861 RMS= 0.65321E-03 Markov E=    -403.1477359     t=   723222.6
WARNING - Quench  179085  did not converge
Qu     179085 E=  1023429.5268066410 steps=10000 RMS= 0.10863     Markov E=    -403.1477359     t=   723265.8
Qu     179086 E=     -403.1477595243 steps=  698 RMS= 0.99227E-03 Markov E=    -403.1477359     t=   723268.2
Qu     179087 E=     -402.0665744993 steps=  395 RMS= 0.97324E-03 Markov E=    -403.1477595     t=   723269.3
Qu     179088 E=     -402.0665886862 steps=  414 RMS= 0.98452E-03 Markov E=    -402.0665745     t=   723270.4
Qu     179089 E=     -403.8314511975 steps=  488 RMS= 0.99124E-03 Markov E=    -402.0665887     t=   723271.9
Qu     179090 E=     -403.8313923774 steps=  305 RMS= 0.98598E-03 Markov E=    -403.8314512     t=   723272.6
Qu     179091 E=     -402.7035782842 steps=  663 RMS= 0.98503E-03 Markov E=    -403.8313924     t=   723274.8
Qu     179092 E=     -400.3774639726 steps= 1390 RMS= 0.75773E-03 Markov E=    -402.7035783     t=   723280.2
Qu     179093 E=     -373.4251987799 steps=  994 RMS= 0.85505E-03 Markov E=    -400.3774640     t=   723283.7
Qu     179094 E=     2800.6116747497 steps= 1090 RMS= 0.80662E-03 Markov E=    -400.3774640     t=   723287.7
Qu     179095 E=     -395.7636158125 steps=  637 RMS= 0.97475E-03 Markov E=    -400.3774640     t=   723289.8
Qu     179096 E=     -400.1955747969 steps=  783 RMS= 0.93887E-03 Markov E=    -400.3774640     t=   723292.5
Qu     179097 E=     -376.0724439519 steps=  788 RMS= 0.94048E-03 Markov E=    -400.3774640     t=   723295.3
Qu     179098 E=     -382.2142903930 steps=  841 RMS= 0.95761E-03 Markov E=    -400.3774640     t=   723298.1
Qu     179099 E=     -399.3014868451 steps=  712 RMS= 0.90516E-03 Markov E=    -400.3774640     t=   723300.4
Qu     179100 E=     -387.3386936364 steps=  757 RMS= 0.91157E-03 Markov E=    -400.3774640     t=   723302.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     179101 E=     -400.0840941437 steps=  471 RMS= 0.91846E-03 Markov E=    -400.3774640     t=   723304.4
Qu     179102 E=     -401.1512377644 steps=  511 RMS= 0.94166E-03 Markov E=    -400.0840941     t=   723305.9
Qu     179103 E=     -403.0767967183 steps=  490 RMS= 0.66140E-03 Markov E=    -401.1512378     t=   723307.4
Qu     179104 E=     -374.2678197181 steps= 1156 RMS= 0.57630E-03 Markov E=    -403.0767967     t=   723311.8
WARNING - Quench  179105  did not converge
Qu     179105 E=  1168695.0846203990 steps=10000 RMS=  2.0739     Markov E=    -403.0767967     t=   723356.1
Qu     179106 E=     -403.0767653980 steps=  392 RMS= 0.71786E-03 Markov E=    -403.0767967     t=   723357.2
Qu     179107 E=     -397.7344152253 steps=  445 RMS= 0.96986E-03 Markov E=    -403.0767654     t=   723358.4
Qu     179108 E=     -399.3006609769 steps=  617 RMS= 0.97647E-03 Markov E=    -403.0767654     t=   723360.5
Qu     179109 E=     -394.6419145028 steps=  528 RMS= 0.84359E-03 Markov E=    -403.0767654     t=   723362.1
Qu     179110 E=     -403.0767892137 steps=  594 RMS= 0.85215E-03 Markov E=    -403.0767654     t=   723364.0
Qu     179111 E=     -397.8816401223 steps=  659 RMS= 0.93886E-03 Markov E=    -403.0767892     t=   723366.2
WARNING - Quench  179112  did not converge
Qu     179112 E=  1008608.4883860240 steps=10000 RMS= 0.90951     Markov E=    -403.0767892     t=   723410.5
Qu     179113 E=     -403.0767760990 steps=  505 RMS= 0.83325E-03 Markov E=    -403.0767892     t=   723412.0
Qu     179114 E=     -401.1512348298 steps=  430 RMS= 0.73601E-03 Markov E=    -403.0767761     t=   723413.3
Qu     179115 E=     -376.7071694733 steps=  797 RMS= 0.73332E-03 Markov E=    -401.1512348     t=   723415.9
Qu     179116 E=     -383.5326182317 steps=  479 RMS= 0.74807E-03 Markov E=    -401.1512348     t=   723417.3
Qu     179117 E=     -398.9427692225 steps=  543 RMS= 0.94576E-03 Markov E=    -401.1512348     t=   723419.0
Qu     179118 E=     -398.9452600038 steps=  799 RMS= 0.81065E-03 Markov E=    -401.1512348     t=   723421.7
Qu     179119 E=     -399.2840306707 steps=  710 RMS= 0.54113E-03 Markov E=    -401.1512348     t=   723424.2
Qu     179120 E=     -396.6100446220 steps=  802 RMS= 0.98453E-03 Markov E=    -399.2840307     t=   723426.8
Qu     179121 E=     6680.2144806093 steps=  989 RMS= 0.67753E-03 Markov E=    -399.2840307     t=   723430.3
Qu     179122 E=     -399.4616318069 steps=  518 RMS= 0.83117E-03 Markov E=    -399.2840307     t=   723431.9
Qu     179123 E=     -380.4873555175 steps=  875 RMS= 0.87554E-03 Markov E=    -399.4616318     t=   723435.0
Qu     179124 E=     -401.2840877445 steps=  712 RMS= 0.78348E-03 Markov E=    -399.4616318     t=   723437.4
Qu     179125 E=     -401.2754687019 steps=  512 RMS= 0.90743E-03 Markov E=    -401.2840877     t=   723438.9
Qu     179126 E=     -398.9376330370 steps=  628 RMS= 0.97276E-03 Markov E=    -401.2754687     t=   723441.0
Qu     179127 E=     -401.1940560242 steps=  488 RMS= 0.94699E-03 Markov E=    -398.9376330     t=   723442.5
Qu     179128 E=     -400.2283824926 steps=  656 RMS= 0.97066E-03 Markov E=    -401.1940560     t=   723444.6
Qu     179129 E=     -400.2925324187 steps=  430 RMS= 0.90900E-03 Markov E=    -401.1940560     t=   723445.8
Qu     179130 E=     -402.9180680187 steps=  480 RMS= 0.98051E-03 Markov E=    -401.1940560     t=   723447.2
Qu     179131 E=     -388.5807493403 steps=  514 RMS= 0.99396E-03 Markov E=    -402.9180680     t=   723448.8
Qu     179132 E=     -397.9772452211 steps=  508 RMS= 0.98582E-03 Markov E=    -402.9180680     t=   723450.3
Qu     179133 E=     -389.7543994520 steps=  477 RMS= 0.85237E-03 Markov E=    -402.9180680     t=   723451.7
Qu     179134 E=     -402.9218104688 steps=  569 RMS= 0.99375E-03 Markov E=    -402.9180680     t=   723453.5
Qu     179135 E=     -400.1964265933 steps=  743 RMS= 0.67062E-03 Markov E=    -402.9218105     t=   723456.0
Qu     179136 E=     -400.2925296625 steps=  503 RMS= 0.96600E-03 Markov E=    -402.9218105     t=   723457.5
Qu     179137 E=     -401.1940312976 steps=  429 RMS= 0.90966E-03 Markov E=    -400.2925297     t=   723458.7
Qu     179138 E=     -401.1940307556 steps=  377 RMS= 0.84654E-03 Markov E=    -401.1940313     t=   723459.7
Qu     179139 E=     -403.2905393015 steps=  366 RMS= 0.80024E-03 Markov E=    -401.1940308     t=   723460.7
Qu     179140 E=     2101.4188022713 steps=  784 RMS= 0.99580E-03 Markov E=    -403.2905393     t=   723463.5
Qu     179141 E=     -400.2929571869 steps=  738 RMS= 0.89040E-03 Markov E=    -403.2905393     t=   723466.0
Qu     179142 E=     -398.0077735317 steps=  414 RMS= 0.79053E-03 Markov E=    -403.2905393     t=   723467.2
Qu     179143 E=     -403.2801016274 steps=  808 RMS= 0.88195E-03 Markov E=    -403.2905393     t=   723470.1
Qu     179144 E=     -380.1533464349 steps=  781 RMS= 0.98219E-03 Markov E=    -403.2801016     t=   723472.8
Qu     179145 E=     -379.2084255749 steps=  667 RMS= 0.99067E-03 Markov E=    -403.2801016     t=   723475.1
Qu     179146 E=     -393.8636759671 steps=  863 RMS= 0.94873E-03 Markov E=    -403.2801016     t=   723478.0
Qu     179147 E=     -396.0424504863 steps=  454 RMS= 0.98569E-03 Markov E=    -403.2801016     t=   723479.3
Qu     179148 E=     -397.7320270616 steps=  648 RMS= 0.97162E-03 Markov E=    -403.2801016     t=   723481.4
Qu     179149 E=     -394.0654040392 steps=  526 RMS= 0.97801E-03 Markov E=    -403.2801016     t=   723483.0
Qu     179150 E=     -388.1990800527 steps=  658 RMS= 0.97478E-03 Markov E=    -403.2801016     t=   723485.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     179151 E=     -399.0000853616 steps=  487 RMS= 0.99044E-03 Markov E=    -403.2801016     t=   723486.6
Qu     179152 E=     -396.0424688687 steps=  506 RMS= 0.70028E-03 Markov E=    -403.2801016     t=   723488.1
Qu     179153 E=     -400.8247847504 steps=  520 RMS= 0.82242E-03 Markov E=    -403.2801016     t=   723489.7
Qu     179154 E=     -400.9279104911 steps=  721 RMS= 0.84034E-03 Markov E=    -400.8247848     t=   723492.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179155  did not converge
Qu     179155 E=  2006477.9326325820 steps= 9187 RMS= 0.35931E-01 Markov E=    -400.9279105     t=   723532.9
Qu     179156 E=     -400.0864891390 steps=  481 RMS= 0.95032E-03 Markov E=    -400.9279105     t=   723534.2
Qu     179157 E=     -396.8940882262 steps=  642 RMS= 0.91744E-03 Markov E=    -400.0864891     t=   723536.3
Qu     179158 E=     -389.2262303198 steps=  496 RMS= 0.81544E-03 Markov E=    -400.0864891     t=   723537.8
Qu     179159 E=     -391.3284885495 steps=  629 RMS= 0.96337E-03 Markov E=    -400.0864891     t=   723539.8
Qu     179160 E=     3295.2621856523 steps=  880 RMS= 0.77571E-03 Markov E=    -400.0864891     t=   723543.0
Qu     179161 E=     2097.3951687210 steps=  518 RMS= 0.93831E-03 Markov E=    -400.0864891     t=   723544.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179162  did not converge
Qu     179162 E=   419326.1354390566 steps= 6994 RMS= 0.41127E-02 Markov E=    -400.0864891     t=   723575.5
Qu     179163 E=     -401.0360346947 steps=  573 RMS= 0.98224E-03 Markov E=    -400.0864891     t=   723577.2
Qu     179164 E=     -397.5031598150 steps=  733 RMS= 0.79266E-03 Markov E=    -401.0360347     t=   723579.7
Qu     179165 E=     -401.0042702213 steps=  477 RMS= 0.98422E-03 Markov E=    -401.0360347     t=   723581.1
Qu     179166 E=     -387.9426644405 steps=  849 RMS= 0.78349E-03 Markov E=    -401.0042702     t=   723584.1
Qu     179167 E=     -380.8271791017 steps=  857 RMS= 0.60530E-03 Markov E=    -401.0042702     t=   723587.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179168  did not converge
Qu     179168 E=     -396.6869252978 steps=  990 RMS= 0.14218     Markov E=    -401.0042702     t=   723590.6
Qu     179169 E=     -401.0976899600 steps=  672 RMS= 0.77530E-03 Markov E=    -401.0042702     t=   723592.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179170  did not converge
Qu     179170 E=   923900.7826238871 steps= 7249 RMS= 0.97965E-02 Markov E=    -401.0976900     t=   723624.5
Qu     179171 E=     -400.4504223143 steps=  370 RMS= 0.88047E-03 Markov E=    -401.0976900     t=   723625.5
Qu     179172 E=     -378.2688790327 steps=  729 RMS= 0.90936E-03 Markov E=    -401.0976900     t=   723628.0
Qu     179173 E=     -384.0377872730 steps=  777 RMS= 0.99098E-03 Markov E=    -401.0976900     t=   723630.6
Qu     179174 E=     -394.3125612665 steps=  635 RMS= 0.97942E-03 Markov E=    -401.0976900     t=   723632.6
Qu     179175 E=     -400.6534510093 steps=  390 RMS= 0.97616E-03 Markov E=    -401.0976900     t=   723633.7
Qu     179176 E=   152331.4227935844 steps= 4378 RMS= 0.99898E-03 Markov E=    -400.6534510     t=   723652.7
Qu     179177 E=     -399.4860241436 steps=  426 RMS= 0.94760E-03 Markov E=    -400.6534510     t=   723653.8
Qu     179178 E=     -387.0187630777 steps=  516 RMS= 0.93172E-03 Markov E=    -400.6534510     t=   723655.4
Qu     179179 E=     -386.3665612539 steps=  693 RMS= 0.78162E-03 Markov E=    -400.6534510     t=   723657.7
WARNING - Quench  179180  did not converge
Qu     179180 E=  1047438.2129388100 steps=10000 RMS=  1.1660     Markov E=    -400.6534510     t=   723701.5
Qu     179181 E=     -395.1784662294 steps=  623 RMS= 0.89343E-03 Markov E=    -400.6534510     t=   723703.5
Qu     179182 E=     -396.1869536317 steps=  439 RMS= 0.84626E-03 Markov E=    -400.6534510     t=   723704.8
Qu     179183 E=     -399.0736623570 steps=  442 RMS= 0.76350E-03 Markov E=    -400.6534510     t=   723706.1
Qu     179184 E=     -383.1575927678 steps=  672 RMS= 0.97275E-03 Markov E=    -400.6534510     t=   723708.2
Qu     179185 E=     -385.4005282178 steps= 1250 RMS= 0.73594E-03 Markov E=    -400.6534510     t=   723712.8
Qu     179186 E=     -400.6534494123 steps=  351 RMS= 0.99360E-03 Markov E=    -400.6534510     t=   723713.7
Qu     179187 E=     -398.2207294087 steps=  386 RMS= 0.98241E-03 Markov E=    -400.6534494     t=   723714.8
Qu     179188 E=     -398.2209366363 steps=  593 RMS= 0.84757E-03 Markov E=    -400.6534494     t=   723716.7
Qu     179189 E=     -399.4860503272 steps=  619 RMS= 0.88867E-03 Markov E=    -400.6534494     t=   723718.7
Qu     179190 E=     -396.5753623908 steps=  601 RMS= 0.89822E-03 Markov E=    -400.6534494     t=   723720.6
Qu     179191 E=     -386.7688406935 steps=  846 RMS= 0.60605E-03 Markov E=    -400.6534494     t=   723723.5
Qu     179192 E=     -396.7167652238 steps=  706 RMS= 0.87422E-03 Markov E=    -400.6534494     t=   723725.8
Qu     179193 E=     -382.3981727098 steps=  708 RMS= 0.61817E-03 Markov E=    -400.6534494     t=   723728.1
Qu     179194 E=     -368.5090618139 steps=  621 RMS= 0.79631E-03 Markov E=    -400.6534494     t=   723730.2
Qu     179195 E=     -400.6534517140 steps=  430 RMS= 0.98037E-03 Markov E=    -400.6534494     t=   723731.4
Qu     179196 E=     -395.6196728602 steps=  649 RMS= 0.92415E-03 Markov E=    -400.6534517     t=   723733.5
Qu     179197 E=     -394.7643390096 steps= 1171 RMS= 0.75622E-03 Markov E=    -400.6534517     t=   723737.9
Qu     179198 E=     -390.5800618632 steps=  634 RMS= 0.88863E-03 Markov E=    -400.6534517     t=   723739.9
Qu     179199 E=     -390.6315146093 steps=  430 RMS= 0.94218E-03 Markov E=    -400.6534517     t=   723741.1
Qu     179200 E=     -395.6755514827 steps=  674 RMS= 0.97258E-03 Markov E=    -400.6534517     t=   723743.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     179201 E=     -397.0932437085 steps=  604 RMS= 0.97025E-03 Markov E=    -400.6534517     t=   723745.4
Qu     179202 E=     -387.3005147489 steps=  589 RMS= 0.73370E-03 Markov E=    -400.6534517     t=   723747.3
Qu     179203 E=     -397.9323073020 steps=  656 RMS= 0.91860E-03 Markov E=    -400.6534517     t=   723749.5
Qu     179204 E=     -399.7250499717 steps=  812 RMS= 0.80148E-03 Markov E=    -400.6534517     t=   723752.3
Qu     179205 E=     -402.0125734071 steps=  654 RMS= 0.94812E-03 Markov E=    -400.6534517     t=   723754.4
Qu     179206 E=     -392.7759876398 steps=  597 RMS= 0.87392E-03 Markov E=    -402.0125734     t=   723756.3
Qu     179207 E=     -399.4889355397 steps=  685 RMS= 0.81836E-03 Markov E=    -402.0125734     t=   723758.6
Qu     179208 E=     -398.1121740337 steps=  631 RMS= 0.84901E-03 Markov E=    -399.4889355     t=   723760.6
Qu     179209 E=     -401.3858518826 steps=  389 RMS= 0.91594E-03 Markov E=    -399.4889355     t=   723761.7
Qu     179210 E=     -395.7239363932 steps=  506 RMS= 0.81382E-03 Markov E=    -401.3858519     t=   723763.2
Qu     179211 E=     -402.9791447055 steps=  456 RMS= 0.98096E-03 Markov E=    -401.3858519     t=   723764.5
Qu     179212 E=     -395.2583808219 steps=  708 RMS= 0.99508E-03 Markov E=    -402.9791447     t=   723766.8
Qu     179213 E=     -399.6729422425 steps=  723 RMS= 0.60027E-03 Markov E=    -402.9791447     t=   723769.1
Qu     179214 E=     -398.8519867509 steps= 1013 RMS= 0.85437E-03 Markov E=    -402.9791447     t=   723772.8
Qu     179215 E=     -400.9956080380 steps=  385 RMS= 0.88234E-03 Markov E=    -402.9791447     t=   723773.8
Qu     179216 E=     -404.0228848518 steps=  521 RMS= 0.87723E-03 Markov E=    -402.9791447     t=   723775.4
Qu     179217 E=     -400.2176816879 steps=  705 RMS= 0.82335E-03 Markov E=    -404.0228849     t=   723777.7
WARNING - Quench  179218  did not converge
Qu     179218 E=  1044266.3894653200 steps=10000 RMS= 0.22315     Markov E=    -400.2176817     t=   723822.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179219  did not converge
Qu     179219 E=   431908.0978893835 steps= 6121 RMS= 0.31789E-02 Markov E=    -400.2176817     t=   723849.1
Qu     179220 E=   147778.9987465276 steps= 3609 RMS= 0.77589E-03 Markov E=    -400.2176817     t=   723864.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179221  did not converge
Qu     179221 E=      397.6392005537 steps=  107 RMS=  9210.6     Markov E=    -400.2176817     t=   723865.7
LYS  12 in SEG  1 has failed the amide bond check with angle89.607 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     179222 E=     -385.0413252408 steps= 1030 RMS= 0.99748E-03 Markov E=    -400.2176817     t=   723869.4
Qu     179223 E=     -385.2182387790 steps=  719 RMS= 0.98161E-03 Markov E=    -400.2176817     t=   723871.7
Qu     179224 E=     -403.4186582684 steps=  419 RMS= 0.87201E-03 Markov E=    -400.2176817     t=   723872.9
Qu     179225 E=     -403.4186709775 steps=  344 RMS= 0.84917E-03 Markov E=    -403.4186583     t=   723873.8
Qu     179226 E=     -403.4186361738 steps=  294 RMS= 0.92348E-03 Markov E=    -403.4186710     t=   723874.5
Qu     179227 E=     -395.8266952980 steps=  495 RMS= 0.86701E-03 Markov E=    -403.4186362     t=   723876.0
Qu     179228 E=     -405.5329713346 steps=  566 RMS= 0.97611E-03 Markov E=    -403.4186362     t=   723877.8
WARNING - Quench  179229  did not converge
Qu     179229 E=   912829.9465870750 steps=10000 RMS= 0.12975     Markov E=    -405.5329713     t=   723922.7
Qu     179230 E=     -383.7568428501 steps=  620 RMS= 0.79659E-03 Markov E=    -405.5329713     t=   723924.7
Qu     179231 E=     -403.4186442702 steps=  678 RMS= 0.74565E-03 Markov E=    -405.5329713     t=   723927.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179232  did not converge
Qu     179232 E=  1972563.9857915750 steps= 5675 RMS= 0.32604E-01 Markov E=    -405.5329713     t=   723951.3
Qu     179233 E=     -385.5176404600 steps=  565 RMS= 0.99193E-03 Markov E=    -405.5329713     t=   723953.0
Qu     179234 E=     -399.5104729093 steps=  691 RMS= 0.86130E-03 Markov E=    -405.5329713     t=   723955.2
Qu     179235 E=     -405.3832339833 steps=  623 RMS= 0.99747E-03 Markov E=    -405.5329713     t=   723957.3
Qu     179236 E=     -394.0362816227 steps=  471 RMS= 0.94448E-03 Markov E=    -405.3832340     t=   723958.7
Qu     179237 E=     -403.1624344430 steps=  495 RMS= 0.93394E-03 Markov E=    -405.3832340     t=   723960.2
Qu     179238 E=     -384.4587466003 steps=  444 RMS= 0.93408E-03 Markov E=    -403.1624344     t=   723961.4
Qu     179239 E=     -395.7427017011 steps=  416 RMS= 0.99508E-03 Markov E=    -403.1624344     t=   723962.6
Qu     179240 E=     -403.1203504845 steps=  528 RMS= 0.88956E-03 Markov E=    -403.1624344     t=   723964.2
Qu     179241 E=     -378.7765005034 steps= 1018 RMS= 0.80639E-03 Markov E=    -403.1203505     t=   723967.9
Qu     179242 E=     -399.2833871625 steps=  862 RMS= 0.99397E-03 Markov E=    -403.1203505     t=   723970.8
Qu     179243 E=     -382.9210575063 steps=  537 RMS= 0.79855E-03 Markov E=    -403.1203505     t=   723972.4
Qu     179244 E=     -393.3329634629 steps=  389 RMS= 0.84664E-03 Markov E=    -403.1203505     t=   723973.4
Qu     179245 E=     -399.6590987584 steps=  349 RMS= 0.98948E-03 Markov E=    -403.1203505     t=   723974.3
Qu     179246 E=     -396.8095362686 steps=  496 RMS= 0.99995E-03 Markov E=    -403.1203505     t=   723975.8
Qu     179247 E=     -401.8064238368 steps=  449 RMS= 0.96118E-03 Markov E=    -403.1203505     t=   723977.1
Qu     179248 E=     -401.4393182155 steps=  391 RMS= 0.95111E-03 Markov E=    -403.1203505     t=   723978.1
Qu     179249 E=     -392.8855065911 steps=  682 RMS= 0.88323E-03 Markov E=    -403.1203505     t=   723980.4
Qu     179250 E=     -389.5955817482 steps=  500 RMS= 0.53547E-03 Markov E=    -403.1203505     t=   723981.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     179251 E=     -403.1125651018 steps=  393 RMS= 0.88713E-03 Markov E=    -403.1203505     t=   723983.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179252  did not converge
Qu     179252 E=   418583.0336835653 steps= 6646 RMS= 0.12153E-01 Markov E=    -403.1125651     t=   724012.5
Qu     179253 E=     -387.6727481903 steps=  471 RMS= 0.88216E-03 Markov E=    -403.1125651     t=   724013.9
Qu     179254 E=     -402.4605606297 steps=  301 RMS= 0.93300E-03 Markov E=    -403.1125651     t=   724014.6
Qu     179255 E=     -386.5881950531 steps=  848 RMS= 0.78682E-03 Markov E=    -402.4605606     t=   724017.7
Qu     179256 E=     -386.3015639745 steps=  446 RMS= 0.98234E-03 Markov E=    -402.4605606     t=   724018.9
Qu     179257 E=     -398.5025977519 steps=  817 RMS= 0.86288E-03 Markov E=    -402.4605606     t=   724021.6
Qu     179258 E=     -399.6701684066 steps=  400 RMS= 0.70250E-03 Markov E=    -398.5025978     t=   724022.7
Qu     179259 E=     -399.9558608755 steps=  352 RMS= 0.93669E-03 Markov E=    -399.6701684     t=   724023.7
Qu     179260 E=     -397.6258777188 steps=  591 RMS= 0.94517E-03 Markov E=    -399.9558609     t=   724025.6
Qu     179261 E=     -397.6259242045 steps=  586 RMS= 0.90216E-03 Markov E=    -397.6258777     t=   724027.4
Qu     179262 E=     -386.2521637363 steps=  856 RMS= 0.59198E-03 Markov E=    -397.6259242     t=   724030.4
Qu     179263 E=     -397.8345639473 steps=  824 RMS= 0.88314E-03 Markov E=    -397.6259242     t=   724033.3
Qu     179264 E=     -388.0425549175 steps=  796 RMS= 0.50316E-03 Markov E=    -397.8345639     t=   724036.0
Qu     179265 E=     -385.7863699752 steps=  675 RMS= 0.95152E-03 Markov E=    -397.8345639     t=   724038.1
Qu     179266 E=     -383.7271956502 steps=  394 RMS= 0.90086E-03 Markov E=    -397.8345639     t=   724039.2
Qu     179267 E=     -393.5757135037 steps=  445 RMS= 0.89142E-03 Markov E=    -397.8345639     t=   724040.5
Qu     179268 E=     -390.5489566629 steps=  475 RMS= 0.81223E-03 Markov E=    -397.8345639     t=   724041.8
Qu     179269 E=     -397.8547880978 steps=  344 RMS= 0.81066E-03 Markov E=    -397.8345639     t=   724042.7
Qu     179270 E=     -389.9785919898 steps=  756 RMS= 0.94654E-03 Markov E=    -397.8547881     t=   724045.3
Qu     179271 E=     -390.0790496307 steps=  607 RMS= 0.61863E-03 Markov E=    -397.8547881     t=   724047.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179272  did not converge
Qu     179272 E=  1159304.0964908400 steps= 8196 RMS= 0.83454E-01 Markov E=    -397.8547881     t=   724084.4
Qu     179273 E=     -397.8547915597 steps=  369 RMS= 0.89726E-03 Markov E=    -397.8547881     t=   724085.4
Qu     179274 E=     -397.8547617787 steps=  384 RMS= 0.94521E-03 Markov E=    -397.8547916     t=   724086.4
Qu     179275 E=     -397.8547795527 steps=  330 RMS= 0.83650E-03 Markov E=    -397.8547618     t=   724087.3
Qu     179276 E=     -397.3091905867 steps=  581 RMS= 0.85358E-03 Markov E=    -397.8547796     t=   724089.1
Qu     179277 E=     -397.3091711408 steps=  441 RMS= 0.96038E-03 Markov E=    -397.3091906     t=   724090.3
Qu     179278 E=     4013.8463170089 steps=  956 RMS= 0.91008E-03 Markov E=    -397.3091711     t=   724093.7
Qu     179279 E=     -395.8983138109 steps=  472 RMS= 0.98741E-03 Markov E=    -397.3091711     t=   724095.1
Qu     179280 E=     -399.5565578460 steps=  616 RMS= 0.92781E-03 Markov E=    -397.3091711     t=   724097.0
Qu     179281 E=     -398.8541347697 steps=  443 RMS= 0.67101E-03 Markov E=    -399.5565578     t=   724098.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179282  did not converge
Qu     179282 E=   700919.3085885921 steps= 6874 RMS= 0.57776E-02 Markov E=    -399.5565578     t=   724128.6
Qu     179283 E=     -399.3430320914 steps=  549 RMS= 0.76331E-03 Markov E=    -399.5565578     t=   724130.3
Qu     179284 E=     -399.3430463242 steps=  571 RMS= 0.85806E-03 Markov E=    -399.3430321     t=   724132.2
Qu     179285 E=     -397.3091752520 steps=  603 RMS= 0.68191E-03 Markov E=    -399.3430463     t=   724134.1
Qu     179286 E=     -390.4228015199 steps=  809 RMS= 0.94890E-03 Markov E=    -399.3430463     t=   724136.9
Qu     179287 E=     -398.1067270700 steps=  376 RMS= 0.86027E-03 Markov E=    -399.3430463     t=   724137.9
Qu     179288 E=     -397.5286770722 steps=  386 RMS= 0.95794E-03 Markov E=    -399.3430463     t=   724139.0
Qu     179289 E=     -399.3429856789 steps=  493 RMS= 0.93882E-03 Markov E=    -399.3430463     t=   724140.4
Qu     179290 E=     -386.9378953554 steps=  808 RMS= 0.76675E-03 Markov E=    -399.3429857     t=   724143.1
Qu     179291 E=     -397.8569749186 steps=  384 RMS= 0.83426E-03 Markov E=    -399.3429857     t=   724144.2
Qu     179292 E=     -397.3922963777 steps=  591 RMS= 0.94595E-03 Markov E=    -397.8569749     t=   724146.0
Qu     179293 E=     -388.7911263993 steps=  672 RMS= 0.97620E-03 Markov E=    -397.8569749     t=   724148.4
Qu     179294 E=     -391.7591715054 steps=  728 RMS= 0.90494E-03 Markov E=    -397.8569749     t=   724150.8
Qu     179295 E=     -398.3864325304 steps=  744 RMS= 0.88181E-03 Markov E=    -397.8569749     t=   724153.4
Qu     179296 E=     -398.9883619700 steps=  472 RMS= 0.85445E-03 Markov E=    -398.3864325     t=   724154.8
Qu     179297 E=     -398.9883883593 steps=  421 RMS= 0.82109E-03 Markov E=    -398.9883620     t=   724156.0
Qu     179298 E=     -398.7118884608 steps=  467 RMS= 0.99308E-03 Markov E=    -398.9883884     t=   724157.4
Qu     179299 E=     -383.8551260231 steps=  549 RMS= 0.96047E-03 Markov E=    -398.7118885     t=   724159.1
WARNING - Quench  179300  did not converge
Qu     179300 E=   942181.3393955423 steps=10000 RMS=  5.7447     Markov E=    -398.7118885     t=   724204.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     179301 E=     -400.5997117079 steps=  412 RMS= 0.95575E-03 Markov E=    -398.7118885     t=   724205.2
Qu     179302 E=     -383.4345153594 steps=  723 RMS= 0.86533E-03 Markov E=    -400.5997117     t=   724207.7
Qu     179303 E=     -395.6102671300 steps=  425 RMS= 0.93555E-03 Markov E=    -400.5997117     t=   724208.9
Qu     179304 E=     -402.4637583719 steps=  427 RMS= 0.83917E-03 Markov E=    -400.5997117     t=   724210.1
Qu     179305 E=     -382.4058549442 steps=  691 RMS= 0.98487E-03 Markov E=    -402.4637584     t=   724212.4
Qu     179306 E=     -402.4637426787 steps=  420 RMS= 0.97157E-03 Markov E=    -402.4637584     t=   724213.5
Qu     179307 E=     -392.8922536023 steps=  733 RMS= 0.61503E-03 Markov E=    -402.4637427     t=   724216.0
Qu     179308 E=     -392.6167431522 steps=  435 RMS= 0.69383E-03 Markov E=    -402.4637427     t=   724217.3
Qu     179309 E=     -391.3628659712 steps=  656 RMS= 0.75575E-03 Markov E=    -402.4637427     t=   724219.4
Qu     179310 E=     -392.2808589822 steps=  483 RMS= 0.86246E-03 Markov E=    -402.4637427     t=   724220.9
Qu     179311 E=     -399.6502013373 steps=  544 RMS= 0.82563E-03 Markov E=    -402.4637427     t=   724222.6
Qu     179312 E=     -402.4637373277 steps=  566 RMS= 0.86678E-03 Markov E=    -402.4637427     t=   724224.3
Qu     179313 E=     -379.6156092505 steps=  630 RMS= 0.98135E-03 Markov E=    -402.4637373     t=   724226.4
Qu     179314 E=     -384.7548091650 steps=  837 RMS= 0.91882E-03 Markov E=    -402.4637373     t=   724229.3
Qu     179315 E=     -398.6852868693 steps=  710 RMS= 0.84643E-03 Markov E=    -402.4637373     t=   724231.7
Qu     179316 E=     -396.6133536932 steps=  477 RMS= 0.73373E-03 Markov E=    -402.4637373     t=   724233.0
Qu     179317 E=     -386.2706611223 steps=  520 RMS= 0.99560E-03 Markov E=    -402.4637373     t=   724234.6
Qu     179318 E=     -405.1308076642 steps=  456 RMS= 0.99502E-03 Markov E=    -402.4637373     t=   724235.9
Qu     179319 E=     -397.4065650432 steps=  735 RMS= 0.63586E-03 Markov E=    -405.1308077     t=   724238.3
Qu     179320 E=     -397.4136647425 steps=  408 RMS= 0.81347E-03 Markov E=    -405.1308077     t=   724239.5
Qu     179321 E=     -397.4136733537 steps=  367 RMS= 0.89518E-03 Markov E=    -397.4136647     t=   724240.4
Qu     179322 E=     -395.5306261608 steps=  803 RMS= 0.92061E-03 Markov E=    -397.4136734     t=   724243.2
Qu     179323 E=     -393.9764145159 steps=  591 RMS= 0.86643E-03 Markov E=    -397.4136734     t=   724245.1
Qu     179324 E=     -382.8498730154 steps=  839 RMS= 0.77281E-03 Markov E=    -393.9764145     t=   724248.0
Qu     179325 E=     -393.9764289745 steps=  411 RMS= 0.96715E-03 Markov E=    -393.9764145     t=   724249.1
Qu     179326 E=     -393.9764206887 steps=  465 RMS= 0.90550E-03 Markov E=    -393.9764290     t=   724250.4
Qu     179327 E=     -393.9764317790 steps=  540 RMS= 0.99370E-03 Markov E=    -393.9764207     t=   724252.1
Qu     179328 E=     -374.7089643068 steps=  786 RMS= 0.71354E-03 Markov E=    -393.9764318     t=   724254.8
Qu     179329 E=     -395.2418727419 steps=  561 RMS= 0.91955E-03 Markov E=    -393.9764318     t=   724256.5
Qu     179330 E=     -395.0990975715 steps=  499 RMS= 0.74293E-03 Markov E=    -395.2418727     t=   724258.0
Qu     179331 E=     -389.5149068152 steps=  717 RMS= 0.86093E-03 Markov E=    -395.0990976     t=   724260.4
Qu     179332 E=     -395.6058035731 steps=  432 RMS= 0.94719E-03 Markov E=    -395.0990976     t=   724261.6
Qu     179333 E=     -393.6018342256 steps=  411 RMS= 0.97273E-03 Markov E=    -395.6058036     t=   724262.7
Qu     179334 E=     -392.3570783644 steps=  669 RMS= 0.82099E-03 Markov E=    -393.6018342     t=   724264.9
Qu     179335 E=     -394.7162539422 steps=  376 RMS= 0.99111E-03 Markov E=    -392.3570784     t=   724265.9
WARNING - Quench  179336  did not converge
Qu     179336 E=   414178.8602346551 steps=10000 RMS=  2.4904     Markov E=    -394.7162539     t=   724309.6
WARNING - Quench  179337  did not converge
Qu     179337 E=   939906.0605995246 steps=10000 RMS=  1.0865     Markov E=    -394.7162539     t=   724353.7
Qu     179338 E=     -400.5732984378 steps=  572 RMS= 0.73428E-03 Markov E=    -394.7162539     t=   724355.5
Qu     179339 E=     -384.9540855337 steps=  685 RMS= 0.93999E-03 Markov E=    -400.5732984     t=   724357.9
Qu     179340 E=     2980.5264771741 steps=  815 RMS= 0.92142E-03 Markov E=    -400.5732984     t=   724360.8
Qu     179341 E=     -402.9099764406 steps=  325 RMS= 0.92761E-03 Markov E=    -400.5732984     t=   724361.6
Qu     179342 E=     -394.8193421540 steps=  810 RMS= 0.77990E-03 Markov E=    -402.9099764     t=   724364.5
Qu     179343 E=     -390.5629257113 steps=  452 RMS= 0.93012E-03 Markov E=    -402.9099764     t=   724365.8
Qu     179344 E=     -377.2212730222 steps=  747 RMS= 0.94431E-03 Markov E=    -402.9099764     t=   724368.4
Qu     179345 E=     -398.8184342824 steps=  602 RMS= 0.81169E-03 Markov E=    -402.9099764     t=   724370.3
Qu     179346 E=     -386.6263480476 steps= 1009 RMS= 0.81281E-03 Markov E=    -402.9099764     t=   724373.9
Qu     179347 E=     -396.6424100898 steps=  649 RMS= 0.93979E-03 Markov E=    -402.9099764     t=   724376.1
Qu     179348 E=     -399.6532422793 steps=  528 RMS= 0.93400E-03 Markov E=    -402.9099764     t=   724377.7
Qu     179349 E=     -394.1812316310 steps=  509 RMS= 0.93135E-03 Markov E=    -402.9099764     t=   724379.3
Qu     179350 E=     -389.9071625532 steps=  546 RMS= 0.99097E-03 Markov E=    -402.9099764     t=   724381.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     179351 E=     -403.8022393381 steps=  279 RMS= 0.91140E-03 Markov E=    -402.9099764     t=   724381.7
Qu     179352 E=     1683.1860901932 steps=  625 RMS= 0.95744E-03 Markov E=    -403.8022393     t=   724383.7
Qu     179353 E=     -402.9099641770 steps=  370 RMS= 0.95984E-03 Markov E=    -403.8022393     t=   724384.7
Qu     179354 E=     -386.5299241500 steps=  888 RMS= 0.98072E-03 Markov E=    -402.9099642     t=   724387.8
Qu     179355 E=     -403.1956844587 steps=  556 RMS= 0.78421E-03 Markov E=    -402.9099642     t=   724389.6
Qu     179356 E=     -403.9336009417 steps=  509 RMS= 0.95106E-03 Markov E=    -403.1956845     t=   724391.2
Qu     179357 E=     3275.6069599745 steps=  716 RMS= 0.88411E-03 Markov E=    -403.9336009     t=   724393.7
Qu     179358 E=     -397.8804457770 steps=  712 RMS= 0.98408E-03 Markov E=    -403.9336009     t=   724396.1
Qu     179359 E=     -376.1579661171 steps=  787 RMS= 0.93725E-03 Markov E=    -403.9336009     t=   724398.9
Qu     179360 E=     -398.2887265598 steps=  360 RMS= 0.95375E-03 Markov E=    -403.9336009     t=   724399.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179361  did not converge
Qu     179361 E=   426681.7663539851 steps= 7471 RMS= 0.42948E-02 Markov E=    -398.2887266     t=   724433.1
Qu     179362 E=     -396.2362122127 steps=  491 RMS= 0.83725E-03 Markov E=    -398.2887266     t=   724434.6
Qu     179363 E=     -390.9871449048 steps=  692 RMS= 0.95456E-03 Markov E=    -398.2887266     t=   724436.9
Qu     179364 E=     -383.6528740116 steps= 1142 RMS= 0.98897E-03 Markov E=    -398.2887266     t=   724441.0
Qu     179365 E=     -389.3164775061 steps=  612 RMS= 0.72997E-03 Markov E=    -398.2887266     t=   724443.0
Qu     179366 E=     -386.1980093446 steps=  582 RMS= 0.93301E-03 Markov E=    -398.2887266     t=   724444.8
Qu     179367 E=     -398.2090051917 steps=  440 RMS= 0.93080E-03 Markov E=    -398.2887266     t=   724446.1
Qu     179368 E=     -374.3700467553 steps=  643 RMS= 0.90535E-03 Markov E=    -398.2090052     t=   724448.3
Qu     179369 E=     -393.6415938546 steps=  550 RMS= 0.96521E-03 Markov E=    -398.2090052     t=   724449.9
Qu     179370 E=     -398.2090542497 steps=  568 RMS= 0.88077E-03 Markov E=    -398.2090052     t=   724451.8
Qu     179371 E=     -398.2090461112 steps=  449 RMS= 0.75494E-03 Markov E=    -398.2090542     t=   724453.1
Qu     179372 E=     -387.2896119700 steps=  633 RMS= 0.93898E-03 Markov E=    -398.2090461     t=   724455.2
Qu     179373 E=     -392.8335036351 steps=  628 RMS= 0.84629E-03 Markov E=    -398.2090461     t=   724457.2
Qu     179374 E=     -364.6905531820 steps=  610 RMS= 0.80881E-03 Markov E=    -392.8335036     t=   724459.2
Qu     179375 E=     -379.4595236313 steps=  734 RMS= 0.95823E-03 Markov E=    -392.8335036     t=   724461.6
Qu     179376 E=     -393.5442747633 steps=  541 RMS= 0.94579E-03 Markov E=    -392.8335036     t=   724463.3
Qu     179377 E=     -392.5662796095 steps=  618 RMS= 0.94286E-03 Markov E=    -393.5442748     t=   724465.3
Qu     179378 E=     2096.1510161548 steps=  981 RMS= 0.87955E-03 Markov E=    -393.5442748     t=   724468.9
Qu     179379 E=     -393.6237608997 steps=  614 RMS= 0.77962E-03 Markov E=    -393.5442748     t=   724471.0
Qu     179380 E=     -388.2191352123 steps=  685 RMS= 0.97082E-03 Markov E=    -393.6237609     t=   724473.3
Qu     179381 E=     -393.6235651362 steps=  300 RMS= 0.96453E-03 Markov E=    -393.6237609     t=   724474.1
Qu     179382 E=     -392.9538565634 steps=  668 RMS= 0.74196E-03 Markov E=    -393.6235651     t=   724476.3
Qu     179383 E=     -397.9318956130 steps=  896 RMS= 0.82733E-03 Markov E=    -392.9538566     t=   724479.4
Qu     179384 E=     -392.4950269303 steps=  663 RMS= 0.49571E-03 Markov E=    -397.9318956     t=   724481.6
Qu     179385 E=     -397.5462604356 steps=  496 RMS= 0.94183E-03 Markov E=    -397.9318956     t=   724483.1
Qu     179386 E=     -391.3282768784 steps=  518 RMS= 0.99988E-03 Markov E=    -397.9318956     t=   724484.7
WARNING - Quench  179387  did not converge
Qu     179387 E=  1740595.4612507200 steps=10000 RMS=  7.7691     Markov E=    -397.9318956     t=   724530.0
Qu     179388 E=     -397.3816003776 steps=  420 RMS= 0.95086E-03 Markov E=    -397.9318956     t=   724531.2
Qu     179389 E=     -395.1974905363 steps=  411 RMS= 0.80419E-03 Markov E=    -397.3816004     t=   724532.3
Qu     179390 E=     -397.3816335016 steps=  434 RMS= 0.80256E-03 Markov E=    -397.3816004     t=   724533.6
WARNING - Quench  179391  did not converge
Qu     179391 E=   971342.8995889456 steps=10000 RMS= 0.62157     Markov E=    -397.3816335     t=   724578.7
Qu     179392 E=     -388.5411234285 steps=  618 RMS= 0.72541E-03 Markov E=    -397.3816335     t=   724580.7
Qu     179393 E=     -388.9170439989 steps=  752 RMS= 0.88235E-03 Markov E=    -397.3816335     t=   724583.3
Qu     179394 E=     -387.1724962868 steps=  823 RMS= 0.91158E-03 Markov E=    -397.3816335     t=   724586.3
Qu     179395 E=     -393.7547519062 steps=  681 RMS= 0.78249E-03 Markov E=    -397.3816335     t=   724588.6
Qu     179396 E=     -398.1767175621 steps=  772 RMS= 0.80377E-03 Markov E=    -397.3816335     t=   724591.3
Qu     179397 E=     -398.5458172562 steps=  356 RMS= 0.95673E-03 Markov E=    -398.1767176     t=   724592.2
Qu     179398 E=     -397.5874316791 steps=  550 RMS= 0.99374E-03 Markov E=    -398.5458173     t=   724593.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179399  did not converge
Qu     179399 E=     -396.6962271626 steps=  994 RMS= 0.27540E-02 Markov E=    -398.5458173     t=   724597.5
Qu     179400 E=     -388.5645056258 steps=  706 RMS= 0.94554E-03 Markov E=    -396.6962272     t=   724599.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     179401 E=     -381.7003294552 steps=  723 RMS= 0.93956E-03 Markov E=    -396.6962272     t=   724602.4
Qu     179402 E=     -396.6963664747 steps=  466 RMS= 0.87104E-03 Markov E=    -396.6962272     t=   724603.7
Qu     179403 E=     -394.7537841187 steps=  788 RMS= 0.71100E-03 Markov E=    -396.6963665     t=   724606.5
Qu     179404 E=     -396.2332240437 steps=  954 RMS= 0.77635E-03 Markov E=    -394.7537841     t=   724609.9
Qu     179405 E=     -394.3113492308 steps=  597 RMS= 0.92231E-03 Markov E=    -396.2332240     t=   724611.9
Qu     179406 E=     -396.2441829053 steps=  588 RMS= 0.95105E-03 Markov E=    -396.2332240     t=   724613.7
Qu     179407 E=     -393.0274760979 steps=  666 RMS= 0.86093E-03 Markov E=    -396.2441829     t=   724615.9
Qu     179408 E=     -394.1645154163 steps=  629 RMS= 0.90192E-03 Markov E=    -393.0274761     t=   724618.0
Qu     179409 E=     -395.7466286509 steps=  488 RMS= 0.85753E-03 Markov E=    -394.1645154     t=   724619.5
Qu     179410 E=     -396.1827077511 steps=  710 RMS= 0.99119E-03 Markov E=    -395.7466287     t=   724621.9
Qu     179411 E=     -394.4009070770 steps=  532 RMS= 0.90106E-03 Markov E=    -396.1827078     t=   724623.5
Qu     179412 E=     -387.4256661291 steps=  635 RMS= 0.88442E-03 Markov E=    -394.4009071     t=   724625.6
Qu     179413 E=     -385.2600734156 steps=  388 RMS= 0.94385E-03 Markov E=    -394.4009071     t=   724626.7
Qu     179414 E=     -394.4008948697 steps=  457 RMS= 0.93166E-03 Markov E=    -394.4009071     t=   724627.9
Qu     179415 E=     -394.4008655739 steps=  478 RMS= 0.95340E-03 Markov E=    -394.4008949     t=   724629.3
Qu     179416 E=     -390.6406948355 steps=  692 RMS= 0.88866E-03 Markov E=    -394.4008656     t=   724631.6
Qu     179417 E=     -383.3242763032 steps=  653 RMS= 0.96225E-03 Markov E=    -394.4008656     t=   724633.8
Qu     179418 E=     -357.5479322855 steps=  691 RMS= 0.79920E-03 Markov E=    -394.4008656     t=   724636.1
Qu     179419 E=     -373.6463697782 steps=  643 RMS= 0.91103E-03 Markov E=    -394.4008656     t=   724638.2
Qu     179420 E=     -391.5543685897 steps=  544 RMS= 0.94268E-03 Markov E=    -394.4008656     t=   724639.8
Qu     179421 E=     -378.9318850178 steps=  724 RMS= 0.92767E-03 Markov E=    -394.4008656     t=   724642.2
WARNING - Quench  179422  did not converge
Qu     179422 E=   912836.4895259273 steps=10000 RMS= 0.85436     Markov E=    -394.4008656     t=   724687.0
Qu     179423 E=     -393.1103206965 steps=  816 RMS= 0.92654E-03 Markov E=    -394.4008656     t=   724689.7
Qu     179424 E=     -385.7616744737 steps=  421 RMS= 0.92618E-03 Markov E=    -394.4008656     t=   724690.9
Qu     179425 E=     -396.0103646666 steps=  526 RMS= 0.99060E-03 Markov E=    -394.4008656     t=   724692.5
Qu     179426 E=     -380.9079509053 steps=  670 RMS= 0.84750E-03 Markov E=    -396.0103647     t=   724694.7
Qu     179427 E=     -379.5457523356 steps=  606 RMS= 0.99175E-03 Markov E=    -396.0103647     t=   724696.6
Qu     179428 E=     -394.8595401097 steps=  345 RMS= 0.99508E-03 Markov E=    -396.0103647     t=   724697.5
Qu     179429 E=     -394.8519436059 steps=  404 RMS= 0.87665E-03 Markov E=    -396.0103647     t=   724698.6
Qu     179430 E=     -396.0103413653 steps=  762 RMS= 0.90425E-03 Markov E=    -394.8519436     t=   724701.3
Qu     179431 E=     -396.1635245531 steps=  395 RMS= 0.82590E-03 Markov E=    -396.0103414     t=   724702.4
Qu     179432 E=     -402.2161170266 steps=  388 RMS= 0.78308E-03 Markov E=    -396.1635246     t=   724703.5
Qu     179433 E=     -390.9071701649 steps=  761 RMS= 0.86995E-03 Markov E=    -402.2161170     t=   724706.1
Qu     179434 E=     -386.4814034377 steps=  571 RMS= 0.88306E-03 Markov E=    -402.2161170     t=   724708.0
Qu     179435 E=     -388.4919254117 steps=  605 RMS= 0.97163E-03 Markov E=    -402.2161170     t=   724710.0
Qu     179436 E=     -401.7655490162 steps=  397 RMS= 0.91981E-03 Markov E=    -402.2161170     t=   724711.1
Qu     179437 E=     -386.7682932370 steps=  669 RMS= 0.81859E-03 Markov E=    -401.7655490     t=   724713.4
Qu     179438 E=     -381.9658958726 steps=  537 RMS= 0.68424E-03 Markov E=    -401.7655490     t=   724715.1
Qu     179439 E=     -383.6905160840 steps=  633 RMS= 0.81807E-03 Markov E=    -401.7655490     t=   724717.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179440  did not converge
Qu     179440 E=   557284.8810848129 steps= 7984 RMS= 0.12381E-01 Markov E=    -401.7655490     t=   724752.8
Qu     179441 E=     -393.1882375574 steps=  759 RMS= 0.73846E-03 Markov E=    -401.7655490     t=   724755.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179442  did not converge
Qu     179442 E=   147861.7065367493 steps= 4648 RMS= 0.50214E-02 Markov E=    -401.7655490     t=   724775.4
Qu     179443 E=     -382.7071807816 steps=  805 RMS= 0.82782E-03 Markov E=    -401.7655490     t=   724778.2
Qu     179444 E=     -386.6999618895 steps=  736 RMS= 0.67898E-03 Markov E=    -401.7655490     t=   724780.8
Qu     179445 E=     -388.1780126229 steps=  701 RMS= 0.76980E-03 Markov E=    -401.7655490     t=   724783.1
Qu     179446 E=     -401.7654995202 steps=  716 RMS= 0.98865E-03 Markov E=    -401.7655490     t=   724785.5
Qu     179447 E=     -401.7655497787 steps=  420 RMS= 0.97625E-03 Markov E=    -401.7654995     t=   724786.7
Qu     179448 E=     -377.0598381943 steps=  739 RMS= 0.88534E-03 Markov E=    -401.7655498     t=   724789.0
Qu     179449 E=     -379.7451647151 steps=  716 RMS= 0.84659E-03 Markov E=    -401.7655498     t=   724791.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179450  did not converge
Qu     179450 E=   561547.5885198297 steps= 7722 RMS= 0.14670E-01 Markov E=    -401.7655498     t=   724826.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench  179451  did not converge
Qu     179451 E=  1455355.0877607350 steps=10000 RMS= 0.64229     Markov E=    -401.7655498     t=   724870.3
Qu     179452 E=     -382.8180923298 steps=  870 RMS= 0.48812E-03 Markov E=    -401.7655498     t=   724873.4
Qu     179453 E=     -385.4097810491 steps=  769 RMS= 0.96372E-03 Markov E=    -401.7655498     t=   724876.0
Qu     179454 E=     -389.9856394876 steps=  916 RMS= 0.76147E-03 Markov E=    -401.7655498     t=   724879.4
Qu     179455 E=     -393.3591168489 steps=  677 RMS= 0.98896E-03 Markov E=    -401.7655498     t=   724881.7
Qu     179456 E=     2999.9182862769 steps=  804 RMS= 0.92516E-03 Markov E=    -401.7655498     t=   724884.5
Qu     179457 E=     -375.3552077271 steps=  598 RMS= 0.99145E-03 Markov E=    -401.7655498     t=   724886.4
Qu     179458 E=     -385.5293600329 steps=  770 RMS= 0.89573E-03 Markov E=    -401.7655498     t=   724889.0
Qu     179459 E=     -401.7655404489 steps=  465 RMS= 0.91327E-03 Markov E=    -401.7655498     t=   724890.4
Qu     179460 E=     -393.5766371406 steps=  445 RMS= 0.98840E-03 Markov E=    -401.7655404     t=   724891.6
Qu     179461 E=     -390.4298880964 steps=  580 RMS= 0.95002E-03 Markov E=    -401.7655404     t=   724893.5
Qu     179462 E=     -389.1289611537 steps=  761 RMS= 0.85698E-03 Markov E=    -401.7655404     t=   724896.0
Qu     179463 E=     -401.7655331630 steps=  434 RMS= 0.99855E-03 Markov E=    -401.7655404     t=   724897.3
Qu     179464 E=     -401.7655352279 steps=  421 RMS= 0.94810E-03 Markov E=    -401.7655332     t=   724898.5
Qu     179465 E=     -378.9773379713 steps=  887 RMS= 0.99400E-03 Markov E=    -401.7655352     t=   724901.4
Qu     179466 E=     -373.9799411710 steps=  490 RMS= 0.96578E-03 Markov E=    -401.7655352     t=   724902.9
Qu     179467 E=     -401.7655489817 steps=  744 RMS= 0.81520E-03 Markov E=    -401.7655352     t=   724905.5
Qu     179468 E=     -379.5720957647 steps=  859 RMS= 0.83491E-03 Markov E=    -401.7655490     t=   724908.5
Qu     179469 E=     -387.4409514187 steps=  474 RMS= 0.94027E-03 Markov E=    -401.7655490     t=   724909.9
Qu     179470 E=     -390.8326895132 steps=  748 RMS= 0.64089E-03 Markov E=    -401.7655490     t=   724912.5
WARNING - Quench  179471  did not converge
Qu     179471 E=  2380960.3233917070 steps=10000 RMS=  7.8937     Markov E=    -401.7655490     t=   724955.6
Qu     179472 E=     -395.7935932790 steps=  614 RMS= 0.93580E-03 Markov E=    -401.7655490     t=   724957.6
Qu     179473 E=     -376.9282887819 steps=  467 RMS= 0.99457E-03 Markov E=    -401.7655490     t=   724959.0
Qu     179474 E=     -390.8326514406 steps=  664 RMS= 0.87760E-03 Markov E=    -401.7655490     t=   724961.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179475  did not converge
Qu     179475 E=  1019795.9298610110 steps= 7569 RMS= 0.24809E-01 Markov E=    -401.7655490     t=   724994.0
Qu     179476 E=     -378.7892272979 steps=  590 RMS= 0.95361E-03 Markov E=    -401.7655490     t=   724995.8
Qu     179477 E=     -401.7655438517 steps=  405 RMS= 0.99358E-03 Markov E=    -401.7655490     t=   724996.9
Qu     179478 E=     -401.7654994486 steps=  284 RMS= 0.94835E-03 Markov E=    -401.7655439     t=   724997.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179479  did not converge
Qu     179479 E=   971351.5050520364 steps= 6936 RMS= 0.25137E-01 Markov E=    -401.7654994     t=   725027.8
Qu     179480 E=     -378.9717308215 steps=  825 RMS= 0.70235E-03 Markov E=    -401.7654994     t=   725030.5
WARNING - Quench  179481  did not converge
Qu     179481 E=   966833.3618606009 steps=10000 RMS=  3.3385     Markov E=    -401.7654994     t=   725076.0
Qu     179482 E=     -385.5417318678 steps=  724 RMS= 0.82496E-03 Markov E=    -401.7654994     t=   725078.4
Qu     179483 E=     -394.8340323389 steps=  604 RMS= 0.81430E-03 Markov E=    -401.7654994     t=   725080.4
Qu     179484 E=     -384.1072536227 steps=  624 RMS= 0.99766E-03 Markov E=    -401.7654994     t=   725082.4
Qu     179485 E=     -386.5985267853 steps=  552 RMS= 0.94337E-03 Markov E=    -401.7654994     t=   725084.1
Qu     179486 E=     -387.0884598533 steps=  828 RMS= 0.91553E-03 Markov E=    -401.7654994     t=   725087.0
Qu     179487 E=     3301.3572690719 steps=  897 RMS= 0.61295E-03 Markov E=    -401.7654994     t=   725090.3
Qu     179488 E=     -393.1981474065 steps=  758 RMS= 0.91623E-03 Markov E=    -401.7654994     t=   725093.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179489  did not converge
Qu     179489 E=  1973914.6770894080 steps= 7113 RMS= 0.28963E-01 Markov E=    -401.7654994     t=   725124.5
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     179490 E=     -393.0555112862 steps=  932 RMS= 0.82721E-03 Markov E=    -401.7654994     t=   725127.8
Qu     179491 E=     -398.3885416969 steps=  341 RMS= 0.96925E-03 Markov E=    -401.7654994     t=   725128.7
Qu     179492 E=     -401.7655446135 steps=  568 RMS= 0.86390E-03 Markov E=    -401.7654994     t=   725130.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179493  did not converge
Qu     179493 E=  1466794.2629655630 steps= 5024 RMS= 0.35906E-01 Markov E=    -401.7655446     t=   725153.3
Qu     179494 E=     -386.7950030119 steps=  703 RMS= 0.82059E-03 Markov E=    -401.7655446     t=   725155.6
Qu     179495 E=     -396.9302381792 steps=  652 RMS= 0.94654E-03 Markov E=    -401.7655446     t=   725157.7
Qu     179496 E=     -371.8109518049 steps=  651 RMS= 0.91907E-03 Markov E=    -401.7655446     t=   725159.8
Qu     179497 E=     -389.2415698673 steps=  761 RMS= 0.97747E-03 Markov E=    -401.7655446     t=   725162.3
Qu     179498 E=     -387.5442626020 steps=  961 RMS= 0.86032E-03 Markov E=    -401.7655446     t=   725165.9
Qu     179499 E=     -401.7655238327 steps=  464 RMS= 0.98301E-03 Markov E=    -401.7655446     t=   725167.3
Qu     179500 E=     -391.4497109291 steps=  697 RMS= 0.95658E-03 Markov E=    -401.7655238     t=   725169.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     179501 E=     -394.1819804108 steps=  630 RMS= 0.79259E-03 Markov E=    -401.7655238     t=   725171.8
Qu     179502 E=     -383.7811539218 steps=  554 RMS= 0.95772E-03 Markov E=    -401.7655238     t=   725173.6
Qu     179503 E=     -378.8630541510 steps=  474 RMS= 0.91678E-03 Markov E=    -401.7655238     t=   725175.0
Qu     179504 E=     -378.9716117652 steps=  808 RMS= 0.91754E-03 Markov E=    -401.7655238     t=   725177.6
Qu     179505 E=     -381.6125563388 steps=  693 RMS= 0.90492E-03 Markov E=    -401.7655238     t=   725179.9
Qu     179506 E=     -392.7970682248 steps=  725 RMS= 0.82398E-03 Markov E=    -401.7655238     t=   725182.3
Qu     179507 E=     -393.9055433698 steps=  652 RMS= 0.91758E-03 Markov E=    -401.7655238     t=   725184.5
Qu     179508 E=     -397.8803692734 steps=  426 RMS= 0.89730E-03 Markov E=    -401.7655238     t=   725185.7
Qu     179509 E=     -399.1308656322 steps=  422 RMS= 0.98089E-03 Markov E=    -401.7655238     t=   725186.9
Qu     179510 E=     -378.1086465576 steps=  535 RMS= 0.99406E-03 Markov E=    -401.7655238     t=   725188.6
Qu     179511 E=     -388.0887300496 steps=  550 RMS= 0.81789E-03 Markov E=    -401.7655238     t=   725190.3
Qu     179512 E=     -383.2471508033 steps=  535 RMS= 0.80225E-03 Markov E=    -401.7655238     t=   725192.0
Qu     179513 E=     -403.6221202468 steps=  340 RMS= 0.99704E-03 Markov E=    -401.7655238     t=   725192.9
Qu     179514 E=     -391.5853671467 steps=  613 RMS= 0.87714E-03 Markov E=    -403.6221202     t=   725194.9
WARNING - Quench  179515  did not converge
Qu     179515 E= 13359347.8420084600 steps=10000 RMS=  15.496     Markov E=    -403.6221202     t=   725240.5
Qu     179516 E=     -386.0402440991 steps=  603 RMS= 0.98594E-03 Markov E=    -403.6221202     t=   725242.4
Qu     179517 E=     -403.6221334027 steps=  489 RMS= 0.84959E-03 Markov E=    -403.6221202     t=   725243.9
Qu     179518 E=     -405.9696452736 steps=  296 RMS= 0.97514E-03 Markov E=    -403.6221334     t=   725244.6
WARNING - Quench  179519  did not converge
Qu     179519 E=  1455095.7890219290 steps=10000 RMS=  10.789     Markov E=    -405.9696453     t=   725290.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179520  did not converge
Qu     179520 E=   147137.1725429083 steps= 5184 RMS= 0.12171E-02 Markov E=    -405.9696453     t=   725313.5
Qu     179521 E=     -389.2614681079 steps=  398 RMS= 0.91891E-03 Markov E=    -405.9696453     t=   725314.6
Qu     179522 E=     -385.4686242806 steps=  643 RMS= 0.82417E-03 Markov E=    -405.9696453     t=   725316.7
Qu     179523 E=     -406.7251525068 steps=  459 RMS= 0.90033E-03 Markov E=    -405.9696453     t=   725318.1
Qu     179524 E=     -406.7251367521 steps=  317 RMS= 0.93693E-03 Markov E=    -406.7251525     t=   725318.9
Qu     179525 E=     -393.4303011699 steps=  521 RMS= 0.93295E-03 Markov E=    -406.7251368     t=   725320.5
Qu     179526 E=     3324.8485583645 steps=  708 RMS= 0.98121E-03 Markov E=    -406.7251368     t=   725322.9
Qu     179527 E=     -392.1817341078 steps=  456 RMS= 0.94914E-03 Markov E=    -406.7251368     t=   725324.3
Qu     179528 E=     -392.7268146440 steps=  626 RMS= 0.94561E-03 Markov E=    -406.7251368     t=   725326.3
Qu     179529 E=     -392.9091404760 steps=  713 RMS= 0.97454E-03 Markov E=    -406.7251368     t=   725328.7
Qu     179530 E=     -392.5879335009 steps=  824 RMS= 0.92495E-03 Markov E=    -406.7251368     t=   725331.5
Qu     179531 E=     -394.1848096294 steps=  727 RMS= 0.85087E-03 Markov E=    -406.7251368     t=   725334.0
Qu     179532 E=     -397.7066947231 steps=  504 RMS= 0.84402E-03 Markov E=    -406.7251368     t=   725335.5
Qu     179533 E=     -389.5647919664 steps=  513 RMS= 0.94821E-03 Markov E=    -406.7251368     t=   725337.0
Qu     179534 E=     -385.7092393793 steps= 1118 RMS= 0.65330E-03 Markov E=    -406.7251368     t=   725341.1
Qu     179535 E=     -380.9988358945 steps=  897 RMS= 0.65244E-03 Markov E=    -406.7251368     t=   725344.4
Qu     179536 E=     -390.0330205361 steps=  423 RMS= 0.90376E-03 Markov E=    -406.7251368     t=   725345.6
Qu     179537 E=     -404.3823068999 steps=  795 RMS= 0.95327E-03 Markov E=    -406.7251368     t=   725348.4
Qu     179538 E=     -400.7648174260 steps=  350 RMS= 0.94223E-03 Markov E=    -406.7251368     t=   725349.4
Qu     179539 E=     -383.0671349923 steps=  652 RMS= 0.69486E-03 Markov E=    -406.7251368     t=   725351.5
Qu     179540 E=     -386.8056798874 steps=  490 RMS= 0.81886E-03 Markov E=    -406.7251368     t=   725352.9
Qu     179541 E=     -398.3320216930 steps=  725 RMS= 0.94694E-03 Markov E=    -406.7251368     t=   725355.5
Qu     179542 E=     -406.7251205257 steps=  316 RMS= 0.94210E-03 Markov E=    -406.7251368     t=   725356.3
Qu     179543 E=     -406.7251255021 steps=  318 RMS= 0.80685E-03 Markov E=    -406.7251205     t=   725357.1
Qu     179544 E=   146593.1482337909 steps= 4618 RMS= 0.79835E-03 Markov E=    -406.7251255     t=   725377.6
Qu     179545 E=     -398.3320059253 steps=  550 RMS= 0.95306E-03 Markov E=    -406.7251255     t=   725379.3
Qu     179546 E=     -393.4175824600 steps=  405 RMS= 0.98712E-03 Markov E=    -406.7251255     t=   725380.4
Qu     179547 E=     -406.7251621470 steps= 1375 RMS= 0.95067E-03 Markov E=    -406.7251255     t=   725385.7
Qu     179548 E=     -401.4332297714 steps=  582 RMS= 0.94610E-03 Markov E=    -406.7251621     t=   725387.6
Qu     179549 E=     -396.9772385312 steps=  490 RMS= 0.93926E-03 Markov E=    -406.7251621     t=   725389.1
Qu     179550 E=     -406.7252229384 steps=  665 RMS= 0.89840E-03 Markov E=    -406.7251621     t=   725391.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     179551 E=     -395.0994185271 steps=  586 RMS= 0.72531E-03 Markov E=    -406.7252229     t=   725393.3
Qu     179552 E=     -385.9042780160 steps=  685 RMS= 0.95391E-03 Markov E=    -406.7252229     t=   725395.3
Qu     179553 E=     -406.7251579208 steps=  555 RMS= 0.95656E-03 Markov E=    -406.7252229     t=   725397.1
Qu     179554 E=     -398.1146637880 steps=  752 RMS= 0.69540E-03 Markov E=    -406.7251579     t=   725399.8
Qu     179555 E=     -399.7124956505 steps=  444 RMS= 0.80302E-03 Markov E=    -406.7251579     t=   725401.1
Qu     179556 E=     -390.2277577585 steps=  606 RMS= 0.92607E-03 Markov E=    -406.7251579     t=   725403.1
Qu     179557 E=     -383.9264003534 steps=  908 RMS= 0.86298E-03 Markov E=    -406.7251579     t=   725406.3
Qu     179558 E=     -400.2449402329 steps=  659 RMS= 0.71295E-03 Markov E=    -406.7251579     t=   725408.5
Qu     179559 E=     -378.3137793311 steps= 1048 RMS= 0.90668E-03 Markov E=    -406.7251579     t=   725412.2
Qu     179560 E=     3272.7932761258 steps=  708 RMS= 0.75116E-03 Markov E=    -406.7251579     t=   725414.6
Qu     179561 E=     -396.9772537238 steps=  723 RMS= 0.97894E-03 Markov E=    -406.7251579     t=   725417.2
Qu     179562 E=     -406.7251542617 steps=  500 RMS= 0.88821E-03 Markov E=    -406.7251579     t=   725418.7
Qu     179563 E=     -402.2366342581 steps=  375 RMS= 0.86521E-03 Markov E=    -406.7251543     t=   725419.7
Qu     179564 E=     -378.2982560165 steps=  764 RMS= 0.75322E-03 Markov E=    -406.7251543     t=   725422.4
Qu     179565 E=     4037.0495789152 steps=  730 RMS= 0.95917E-03 Markov E=    -406.7251543     t=   725424.9
Qu     179566 E=     -398.3320058124 steps=  827 RMS= 0.74952E-03 Markov E=    -406.7251543     t=   725427.9
Qu     179567 E=     -402.2677253042 steps=  338 RMS= 0.87224E-03 Markov E=    -406.7251543     t=   725428.8
Qu     179568 E=     -392.0671624673 steps=  724 RMS= 0.84292E-03 Markov E=    -406.7251543     t=   725431.3
Qu     179569 E=     -393.1865439802 steps=  798 RMS= 0.96442E-03 Markov E=    -406.7251543     t=   725434.2
Qu     179570 E=     -390.8015483534 steps=  523 RMS= 0.87898E-03 Markov E=    -406.7251543     t=   725435.8
Qu     179571 E=     -383.7899555772 steps=  945 RMS= 0.92407E-03 Markov E=    -406.7251543     t=   725439.2
Qu     179572 E=     -406.7251391851 steps=  318 RMS= 0.94952E-03 Markov E=    -406.7251543     t=   725440.0
Qu     179573 E=     -393.4793237249 steps=  779 RMS= 0.66016E-03 Markov E=    -406.7251392     t=   725442.7
Qu     179574 E=     -393.1865854305 steps= 1264 RMS= 0.77614E-03 Markov E=    -406.7251392     t=   725447.4
Qu     179575 E=     -397.1416116339 steps=  548 RMS= 0.79670E-03 Markov E=    -406.7251392     t=   725449.1
Qu     179576 E=     -390.2418845119 steps=  429 RMS= 0.98739E-03 Markov E=    -406.7251392     t=   725450.4
Qu     179577 E=     -390.1312187743 steps=  896 RMS= 0.93951E-03 Markov E=    -406.7251392     t=   725453.7
Qu     179578 E=     -397.1673896039 steps=  712 RMS= 0.82462E-03 Markov E=    -406.7251392     t=   725456.1
Qu     179579 E=     -395.4725106338 steps=  563 RMS= 0.96484E-03 Markov E=    -406.7251392     t=   725457.9
Qu     179580 E=     -392.7592764271 steps=  535 RMS= 0.99177E-03 Markov E=    -406.7251392     t=   725459.5
Qu     179581 E=     -396.0182137900 steps=  740 RMS= 0.96328E-03 Markov E=    -406.7251392     t=   725462.1
Qu     179582 E=     -393.5010266718 steps=  768 RMS= 0.95468E-03 Markov E=    -406.7251392     t=   725464.7
Qu     179583 E=     -386.2108651782 steps=  700 RMS= 0.97373E-03 Markov E=    -406.7251392     t=   725467.1
Qu     179584 E=     -395.5256861844 steps=  813 RMS= 0.61420E-03 Markov E=    -406.7251392     t=   725470.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179585  did not converge
Qu     179585 E=  1972555.0279442740 steps= 9566 RMS= 0.43232E-01 Markov E=    -406.7251392     t=   725512.7
Qu     179586 E=     -404.3823816633 steps=  878 RMS= 0.93245E-03 Markov E=    -406.7251392     t=   725515.9
Qu     179587 E=     -391.9153892996 steps=  443 RMS= 0.97841E-03 Markov E=    -406.7251392     t=   725517.2
Qu     179588 E=     -383.3986875558 steps=  830 RMS= 0.77680E-03 Markov E=    -406.7251392     t=   725520.2
Qu     179589 E=     -397.7912613315 steps=  651 RMS= 0.99207E-03 Markov E=    -406.7251392     t=   725522.4
Qu     179590 E=     -392.6738226241 steps=  700 RMS= 0.52365E-03 Markov E=    -406.7251392     t=   725524.7
Qu     179591 E=     -390.7285569554 steps=  562 RMS= 0.88494E-03 Markov E=    -406.7251392     t=   725526.5
Qu     179592 E=   148707.2297509167 steps= 4608 RMS= 0.87279E-03 Markov E=    -406.7251392     t=   725546.7
Qu     179593 E=     -406.7251542604 steps=  350 RMS= 0.80805E-03 Markov E=    -406.7251392     t=   725547.7
Qu     179594 E=     -400.7648112564 steps=  436 RMS= 0.69513E-03 Markov E=    -406.7251543     t=   725548.9
Qu     179595 E=     -390.7318012272 steps=  409 RMS= 0.88101E-03 Markov E=    -406.7251543     t=   725550.1
Qu     179596 E=     -406.7251334913 steps=  319 RMS= 0.97493E-03 Markov E=    -406.7251543     t=   725550.9
Qu     179597 E=     -383.9105915335 steps=  612 RMS= 0.94063E-03 Markov E=    -406.7251335     t=   725552.9
WARNING - Quench  179598  did not converge
Qu     179598 E=   912832.4449419655 steps=10000 RMS= 0.29056     Markov E=    -406.7251335     t=   725598.7
Qu     179599 E=     -396.9772315206 steps=  631 RMS= 0.99142E-03 Markov E=    -406.7251335     t=   725600.8
Qu     179600 E=     -393.9976541102 steps=  535 RMS= 0.95200E-03 Markov E=    -406.7251335     t=   725602.4
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     179601 E=     -402.2366485535 steps=  405 RMS= 0.97079E-03 Markov E=    -406.7251335     t=   725603.6
Qu     179602 E=     -378.8848939406 steps=  749 RMS= 0.86689E-03 Markov E=    -406.7251335     t=   725606.1
Qu     179603 E=     -397.9026564654 steps=  724 RMS= 0.70387E-03 Markov E=    -406.7251335     t=   725608.6
Qu     179604 E=     -384.8999898660 steps=  584 RMS= 0.95873E-03 Markov E=    -406.7251335     t=   725610.4
Qu     179605 E=     -390.0954380104 steps=  720 RMS= 0.97345E-03 Markov E=    -406.7251335     t=   725612.9
Qu     179606 E=     -396.9772234480 steps=  606 RMS= 0.81358E-03 Markov E=    -406.7251335     t=   725614.9
Qu     179607 E=     -396.2886293909 steps=  636 RMS= 0.97257E-03 Markov E=    -406.7251335     t=   725617.0
Qu     179608 E=     -395.1878336247 steps=  631 RMS= 0.95632E-03 Markov E=    -406.7251335     t=   725619.0
Qu     179609 E=     -404.3823066185 steps=  337 RMS= 0.93498E-03 Markov E=    -406.7251335     t=   725619.9
Qu     179610 E=     -404.1152554378 steps=  411 RMS= 0.76528E-03 Markov E=    -406.7251335     t=   725621.1
Qu     179611 E=     -396.9772435275 steps=  654 RMS= 0.91715E-03 Markov E=    -406.7251335     t=   725623.3
Qu     179612 E=     -385.8553406333 steps=  730 RMS= 0.73275E-03 Markov E=    -406.7251335     t=   725625.8
Qu     179613 E=     -398.1146731961 steps=  639 RMS= 0.83990E-03 Markov E=    -406.7251335     t=   725627.9
Qu     179614 E=     -391.9660201272 steps= 1111 RMS= 0.87760E-03 Markov E=    -406.7251335     t=   725632.0
Qu     179615 E=     -395.4724392421 steps=  647 RMS= 0.94856E-03 Markov E=    -406.7251335     t=   725634.1
Qu     179616 E=     -395.8959766751 steps=  485 RMS= 0.86561E-03 Markov E=    -406.7251335     t=   725635.6
Qu     179617 E=     -406.7251212407 steps=  301 RMS= 0.98360E-03 Markov E=    -406.7251335     t=   725636.3
Qu     179618 E=     -390.1063728961 steps=  495 RMS= 0.99781E-03 Markov E=    -406.7251212     t=   725637.8
Qu     179619 E=     -398.6303888660 steps=  663 RMS= 0.97529E-03 Markov E=    -406.7251212     t=   725640.1
Qu     179620 E=     -388.4481322684 steps=  878 RMS= 0.89160E-03 Markov E=    -406.7251212     t=   725643.0
Qu     179621 E=     -395.8840961463 steps=  424 RMS= 0.95513E-03 Markov E=    -406.7251212     t=   725644.2
Qu     179622 E=     -406.7631972983 steps=  773 RMS= 0.85081E-03 Markov E=    -406.7251212     t=   725646.9
Qu     179623 E=     -370.2359495353 steps= 1427 RMS= 0.85477E-03 Markov E=    -406.7631973     t=   725651.9
Qu     179624 E=     -390.7652332636 steps=  760 RMS= 0.73658E-03 Markov E=    -406.7631973     t=   725654.5
Qu     179625 E=     -400.9879836495 steps=  777 RMS= 0.89084E-03 Markov E=    -406.7631973     t=   725657.2
Qu     179626 E=     -393.9099499050 steps=  970 RMS= 0.95231E-03 Markov E=    -406.7631973     t=   725660.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179627  did not converge
Qu     179627 E=   406939.8053464266 steps= 7567 RMS= 0.71706E-02 Markov E=    -406.7631973     t=   725696.2
Qu     179628 E=     -403.4728159657 steps=  682 RMS= 0.95494E-03 Markov E=    -406.7631973     t=   725698.6
Qu     179629 E=     -395.4724293067 steps=  743 RMS= 0.95320E-03 Markov E=    -406.7631973     t=   725701.2
Qu     179630 E=     -391.2581627652 steps=  422 RMS= 0.74472E-03 Markov E=    -406.7631973     t=   725702.3
Qu     179631 E=     -400.2458436954 steps=  731 RMS= 0.99736E-03 Markov E=    -406.7631973     t=   725704.9
Qu     179632 E=     -390.2972743762 steps=  410 RMS= 0.98705E-03 Markov E=    -406.7631973     t=   725706.0
Qu     179633 E=     -406.7251471239 steps=  303 RMS= 0.83565E-03 Markov E=    -406.7631973     t=   725706.8
Qu     179634 E=     -406.7251416993 steps=  277 RMS= 0.91815E-03 Markov E=    -406.7251471     t=   725707.5
Qu     179635 E=     -406.7251603603 steps=  524 RMS= 0.98494E-03 Markov E=    -406.7251417     t=   725709.1
Qu     179636 E=     -404.3887680966 steps=  757 RMS= 0.87378E-03 Markov E=    -406.7251604     t=   725711.8
Qu     179637 E=     -396.1801587189 steps=  757 RMS= 0.72366E-03 Markov E=    -406.7251604     t=   725714.4
Qu     179638 E=     -386.1846576155 steps=  687 RMS= 0.89277E-03 Markov E=    -406.7251604     t=   725716.6
Qu     179639 E=     -387.4777104904 steps=  533 RMS= 0.85731E-03 Markov E=    -406.7251604     t=   725718.3
Qu     179640 E=     -390.0258076049 steps=  515 RMS= 0.99322E-03 Markov E=    -406.7251604     t=   725719.9
Qu     179641 E=     -387.4449959325 steps=  499 RMS= 0.92502E-03 Markov E=    -406.7251604     t=   725721.4
Qu     179642 E=     -391.6503026504 steps=  450 RMS= 0.91958E-03 Markov E=    -406.7251604     t=   725722.7
Qu     179643 E=     -406.7251535908 steps=  407 RMS= 0.98999E-03 Markov E=    -406.7251604     t=   725723.8
Qu     179644 E=     -395.2372139402 steps=  791 RMS= 0.92369E-03 Markov E=    -406.7251536     t=   725726.6
Qu     179645 E=     -402.5599514073 steps=  316 RMS= 0.97616E-03 Markov E=    -406.7251536     t=   725727.4
Qu     179646 E=     -402.2366628933 steps=  534 RMS= 0.81712E-03 Markov E=    -406.7251536     t=   725729.1
Qu     179647 E=     -404.3822978400 steps=  529 RMS= 0.89749E-03 Markov E=    -406.7251536     t=   725730.8
Qu     179648 E=     -390.9115328964 steps=  540 RMS= 0.89470E-03 Markov E=    -406.7251536     t=   725732.5
Qu     179649 E=     -393.7903200856 steps=  916 RMS= 0.99976E-03 Markov E=    -406.7251536     t=   725735.8
Qu     179650 E=     -394.5632144938 steps=  866 RMS= 0.96712E-03 Markov E=    -406.7251536     t=   725738.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     179651 E=     -406.7251486725 steps=  360 RMS= 0.94291E-03 Markov E=    -406.7251536     t=   725739.8
Qu     179652 E=     -389.7692146308 steps=  661 RMS= 0.88310E-03 Markov E=    -406.7251487     t=   725742.1
Qu     179653 E=     -395.4724181976 steps=  685 RMS= 0.88263E-03 Markov E=    -406.7251487     t=   725744.4
Qu     179654 E=     -395.0994282364 steps=  536 RMS= 0.63634E-03 Markov E=    -406.7251487     t=   725746.1
Qu     179655 E=     -392.4458742773 steps=  587 RMS= 0.88860E-03 Markov E=    -406.7251487     t=   725748.0
Qu     179656 E=     -393.3325745268 steps=  802 RMS= 0.70776E-03 Markov E=    -406.7251487     t=   725750.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179657  did not converge
Qu     179657 E=   557289.5435567700 steps= 9998 RMS= 0.74248E-02 Markov E=    -406.7251487     t=   725795.6
Qu     179658 E=     -396.9772145475 steps=  426 RMS= 0.94188E-03 Markov E=    -406.7251487     t=   725796.8
Qu     179659 E=     -406.7251553230 steps=  284 RMS= 0.83887E-03 Markov E=    -406.7251487     t=   725797.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179660  did not converge
Qu     179660 E=   602834.3723912927 steps= 7311 RMS= 0.97378E-02 Markov E=    -406.7251553     t=   725830.7
Qu     179661 E=     -392.1295449927 steps=  668 RMS= 0.96666E-03 Markov E=    -406.7251553     t=   725832.9
Qu     179662 E=     -393.1902595523 steps=  492 RMS= 0.90445E-03 Markov E=    -406.7251553     t=   725834.4
Qu     179663 E=     -396.9772402337 steps=  661 RMS= 0.69679E-03 Markov E=    -406.7251553     t=   725836.7
Qu     179664 E=     -402.2366457439 steps=  451 RMS= 0.99770E-03 Markov E=    -406.7251553     t=   725838.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179665  did not converge
Qu     179665 E=  1019008.6010561640 steps= 8874 RMS= 0.41417E-01 Markov E=    -406.7251553     t=   725878.2
Qu     179666 E=     -391.6468153691 steps=  888 RMS= 0.68079E-03 Markov E=    -406.7251553     t=   725881.3
Qu     179667 E=     -383.4463652328 steps=  798 RMS= 0.87098E-03 Markov E=    -406.7251553     t=   725883.9
Qu     179668 E=     -395.3529248434 steps=  696 RMS= 0.92415E-03 Markov E=    -406.7251553     t=   725886.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179669  did not converge
Qu     179669 E=     -406.7293713456 steps=  983 RMS= 0.89692E-01 Markov E=    -406.7251553     t=   725890.0
Qu     179670 E=     -393.2524901332 steps=  631 RMS= 0.97674E-03 Markov E=    -406.7293713     t=   725892.0
Qu     179671 E=     -406.7251371812 steps=  338 RMS= 0.91604E-03 Markov E=    -406.7293713     t=   725892.9
Qu     179672 E=     -384.8272676732 steps=  723 RMS= 0.82217E-03 Markov E=    -406.7251372     t=   725895.4
Qu     179673 E=     -395.0993746187 steps=  643 RMS= 0.87783E-03 Markov E=    -406.7251372     t=   725897.6
Qu     179674 E=     3323.4801612999 steps=  784 RMS= 0.87614E-03 Markov E=    -406.7251372     t=   725900.2
Qu     179675 E=     -395.8840877060 steps=  697 RMS= 0.98375E-03 Markov E=    -406.7251372     t=   725902.6
Qu     179676 E=     -395.4723711903 steps=  663 RMS= 0.69822E-03 Markov E=    -406.7251372     t=   725904.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179677  did not converge
Qu     179677 E=   414172.6775271405 steps= 9252 RMS= 0.43157E-02 Markov E=    -406.7251372     t=   725946.3
Qu     179678 E=     -394.9925998885 steps=  886 RMS= 0.67187E-03 Markov E=    -406.7251372     t=   725949.5
Qu     179679 E=     -373.9789136833 steps=  775 RMS= 0.91738E-03 Markov E=    -406.7251372     t=   725952.1
Qu     179680 E=     -392.0482844370 steps=  512 RMS= 0.75164E-03 Markov E=    -406.7251372     t=   725953.7
Qu     179681 E=     -395.0527333334 steps=  554 RMS= 0.95957E-03 Markov E=    -406.7251372     t=   725955.4
Qu     179682 E=     -395.0993727320 steps=  560 RMS= 0.96418E-03 Markov E=    -406.7251372     t=   725957.2
Qu     179683 E=     -398.3320076732 steps=  363 RMS= 0.95205E-03 Markov E=    -406.7251372     t=   725958.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179684  did not converge
Qu     179684 E=   971347.0843753610 steps= 9464 RMS= 0.14900E-01 Markov E=    -406.7251372     t=   726001.2
Qu     179685 E=     -392.1084957178 steps=  992 RMS= 0.70022E-03 Markov E=    -406.7251372     t=   726004.7
Qu     179686 E=     -390.7172198058 steps=  647 RMS= 0.57550E-03 Markov E=    -406.7251372     t=   726006.9
Qu     179687 E=     -387.3412260765 steps=  912 RMS= 0.91238E-03 Markov E=    -406.7251372     t=   726010.2
Qu     179688 E=     -401.5871686826 steps=  365 RMS= 0.91655E-03 Markov E=    -406.7251372     t=   726011.2
Qu     179689 E=     -392.8270317264 steps=  572 RMS= 0.98459E-03 Markov E=    -406.7251372     t=   726013.0
Qu     179690 E=     -406.7251524002 steps=  381 RMS= 0.82393E-03 Markov E=    -406.7251372     t=   726014.0
Qu     179691 E=     -404.3822937286 steps=  425 RMS= 0.94668E-03 Markov E=    -406.7251524     t=   726015.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179692  did not converge
Qu     179692 E=   608741.3437905872 steps= 5558 RMS= 0.65760E-02 Markov E=    -404.3822937     t=   726040.3
TRP  11 in SEG  1 has failed the amide bond check with angle31.821 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     179693 E=     2104.2630558928 steps=  764 RMS= 0.89744E-03 Markov E=    -404.3822937     t=   726043.0
Qu     179694 E=     -393.8787696316 steps=  671 RMS= 0.78117E-03 Markov E=    -404.3822937     t=   726045.3
Qu     179695 E=     -390.2277920616 steps=  724 RMS= 0.60508E-03 Markov E=    -404.3822937     t=   726047.8
Qu     179696 E=     -395.8840920536 steps=  727 RMS= 0.81820E-03 Markov E=    -404.3822937     t=   726050.3
Qu     179697 E=     -379.2531229797 steps=  822 RMS= 0.77276E-03 Markov E=    -404.3822937     t=   726053.1
Qu     179698 E=     -394.8456571284 steps=  633 RMS= 0.93298E-03 Markov E=    -404.3822937     t=   726055.2
Qu     179699 E=     -393.7301356552 steps=  508 RMS= 0.97327E-03 Markov E=    -404.3822937     t=   726056.8
Qu     179700 E=     -390.6160277329 steps=  612 RMS= 0.84366E-03 Markov E=    -393.7301357     t=   726058.8
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     179701 E=     3277.3604042413 steps=  750 RMS= 0.87931E-03 Markov E=    -393.7301357     t=   726061.4
Qu     179702 E=     -393.7301347022 steps=  384 RMS= 0.74220E-03 Markov E=    -393.7301357     t=   726062.4
Qu     179703 E=     -376.8879131516 steps=  541 RMS= 0.80899E-03 Markov E=    -393.7301347     t=   726064.1
Qu     179704 E=     -379.8204832637 steps=  770 RMS= 0.97212E-03 Markov E=    -393.7301347     t=   726066.7
Qu     179705 E=     -394.7021239099 steps=  748 RMS= 0.82059E-03 Markov E=    -393.7301347     t=   726069.3
Qu     179706 E=     -400.2767927745 steps=  624 RMS= 0.76768E-03 Markov E=    -394.7021239     t=   726071.4
Qu     179707 E=     -383.6423603302 steps=  733 RMS= 0.96301E-03 Markov E=    -400.2767928     t=   726073.9
Qu     179708 E=     -397.1939186740 steps=  679 RMS= 0.59967E-03 Markov E=    -400.2767928     t=   726076.3
Qu     179709 E=     -395.0497659086 steps=  703 RMS= 0.90252E-03 Markov E=    -400.2767928     t=   726078.7
Qu     179710 E=     -372.8086935125 steps=  519 RMS= 0.81703E-03 Markov E=    -400.2767928     t=   726080.1
Qu     179711 E=     -379.9578174799 steps=  681 RMS= 0.95453E-03 Markov E=    -400.2767928     t=   726082.4
Qu     179712 E=     -390.0775359786 steps= 1011 RMS= 0.76421E-03 Markov E=    -400.2767928     t=   726086.0
Qu     179713 E=     -385.9343324146 steps=  609 RMS= 0.77475E-03 Markov E=    -400.2767928     t=   726087.9
Qu     179714 E=     -395.9703579269 steps=  646 RMS= 0.84964E-03 Markov E=    -400.2767928     t=   726090.1
Qu     179715 E=     -400.2767598480 steps=  344 RMS= 0.93671E-03 Markov E=    -400.2767928     t=   726091.0
Qu     179716 E=     -396.4972491473 steps=  502 RMS= 0.83934E-03 Markov E=    -400.2767598     t=   726092.6
Qu     179717 E=     -388.8646030346 steps=  678 RMS= 0.99423E-03 Markov E=    -400.2767598     t=   726094.9
Qu     179718 E=     -399.8092509200 steps=  543 RMS= 0.92514E-03 Markov E=    -400.2767598     t=   726096.6
Qu     179719 E=     -400.0812526914 steps=  509 RMS= 0.99439E-03 Markov E=    -399.8092509     t=   726098.2
Qu     179720 E=     -383.8149604559 steps=  797 RMS= 0.63060E-03 Markov E=    -400.0812527     t=   726100.9
Qu     179721 E=     -396.9082041074 steps=  408 RMS= 0.96586E-03 Markov E=    -400.0812527     t=   726102.1
Qu     179722 E=     -398.5354493546 steps=  717 RMS= 0.68889E-03 Markov E=    -400.0812527     t=   726104.6
Qu     179723 E=     -395.4893208246 steps=  610 RMS= 0.96146E-03 Markov E=    -400.0812527     t=   726106.6
Qu     179724 E=     -383.4935029805 steps=  383 RMS= 0.94138E-03 Markov E=    -400.0812527     t=   726107.6
Qu     179725 E=     -400.0812510829 steps=  434 RMS= 0.86417E-03 Markov E=    -400.0812527     t=   726108.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179726  did not converge
Qu     179726 E=   555844.9835525659 steps= 4677 RMS= 0.30242E-01 Markov E=    -400.0812511     t=   726130.1
Qu     179727 E=     -389.0912452630 steps=  581 RMS= 0.79712E-03 Markov E=    -400.0812511     t=   726131.9
Qu     179728 E=     -400.0812415515 steps=  384 RMS= 0.99696E-03 Markov E=    -400.0812511     t=   726132.9
Qu     179729 E=     -377.7214222390 steps=  857 RMS= 0.84117E-03 Markov E=    -400.0812416     t=   726136.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179730  did not converge
Qu     179730 E=   418580.9926466012 steps= 4279 RMS= 0.50144E-02 Markov E=    -400.0812416     t=   726155.2
Qu     179731 E=     -400.0812534695 steps=  402 RMS= 0.92234E-03 Markov E=    -400.0812416     t=   726156.3
Qu     179732 E=     -373.2039786239 steps=  776 RMS= 0.99095E-03 Markov E=    -400.0812535     t=   726159.0
Qu     179733 E=     -399.8092423406 steps=  456 RMS= 0.82951E-03 Markov E=    -400.0812535     t=   726160.4
Qu     179734 E=     -397.8559138939 steps=  587 RMS= 0.98314E-03 Markov E=    -399.8092423     t=   726162.3
Qu     179735 E=     -397.7345875441 steps=  584 RMS= 0.85348E-03 Markov E=    -399.8092423     t=   726164.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179736  did not converge
Qu     179736 E=  1740593.4772493340 steps= 5193 RMS= 0.10197     Markov E=    -399.8092423     t=   726187.7
Qu     179737 E=     -374.6072352999 steps=  743 RMS= 0.99704E-03 Markov E=    -399.8092423     t=   726190.3
Qu     179738 E=     -391.7450681575 steps=  901 RMS= 0.98240E-03 Markov E=    -399.8092423     t=   726193.6
Qu     179739 E=     -399.8092567854 steps=  340 RMS= 0.90087E-03 Markov E=    -399.8092423     t=   726194.5
Qu     179740 E=     -399.8091514579 steps=  446 RMS= 0.95395E-03 Markov E=    -399.8092568     t=   726195.8
Qu     179741 E=     -378.0929496514 steps=  672 RMS= 0.85702E-03 Markov E=    -399.8091515     t=   726198.0
Qu     179742 E=     -393.7549720448 steps=  920 RMS= 0.86452E-03 Markov E=    -399.8091515     t=   726201.3
Qu     179743 E=     -393.1718959369 steps=  396 RMS= 0.99827E-03 Markov E=    -399.8091515     t=   726202.4
Qu     179744 E=     -399.8092539461 steps=  408 RMS= 0.98297E-03 Markov E=    -399.8091515     t=   726203.6
Qu     179745 E=     -383.6162741669 steps=  497 RMS= 0.92975E-03 Markov E=    -399.8092539     t=   726205.0
Qu     179746 E=     -383.7317276775 steps=  431 RMS= 0.98633E-03 Markov E=    -399.8092539     t=   726206.3
Qu     179747 E=     -387.7468926708 steps=  891 RMS= 0.83564E-03 Markov E=    -399.8092539     t=   726209.6
Qu     179748 E=     -384.2580704510 steps=  759 RMS= 0.88043E-03 Markov E=    -399.8092539     t=   726212.1
Qu     179749 E=     -399.8092651241 steps=  450 RMS= 0.97084E-03 Markov E=    -399.8092539     t=   726213.4
Qu     179750 E=     -388.9183552693 steps=  721 RMS= 0.82711E-03 Markov E=    -399.8092651     t=   726215.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     179751 E=     -389.2648646586 steps=  393 RMS= 0.84700E-03 Markov E=    -399.8092651     t=   726217.0
Qu     179752 E=     -397.8237375330 steps=  700 RMS= 0.93707E-03 Markov E=    -399.8092651     t=   726219.4
Qu     179753 E=     -395.3479923362 steps=  623 RMS= 0.98759E-03 Markov E=    -397.8237375     t=   726221.5
Qu     179754 E=     -383.7102953510 steps=  879 RMS= 0.79103E-03 Markov E=    -395.3479923     t=   726224.6
Qu     179755 E=     -397.3207070345 steps=  475 RMS= 0.99068E-03 Markov E=    -395.3479923     t=   726226.0
Qu     179756 E=     -388.3738874705 steps=  777 RMS= 0.75067E-03 Markov E=    -397.3207070     t=   726228.6
Qu     179757 E=     -392.6472039933 steps=  512 RMS= 0.86556E-03 Markov E=    -397.3207070     t=   726230.2
Qu     179758 E=     -389.9014584437 steps=  504 RMS= 0.95356E-03 Markov E=    -397.3207070     t=   726231.7
Qu     179759 E=     -397.3207202412 steps=  406 RMS= 0.95358E-03 Markov E=    -397.3207070     t=   726232.9
Qu     179760 E=     -394.0707401296 steps=  632 RMS= 0.68407E-03 Markov E=    -397.3207202     t=   726234.9
Qu     179761 E=     -389.4722741134 steps=  437 RMS= 0.93337E-03 Markov E=    -397.3207202     t=   726236.2
Qu     179762 E=     -393.0188872979 steps=  633 RMS= 0.92682E-03 Markov E=    -397.3207202     t=   726238.3
WARNING - Quench  179763  did not converge
Qu     179763 E=  1271687.1071966280 steps=10000 RMS=  1.1099     Markov E=    -397.3207202     t=   726283.2
Qu     179764 E=     -395.8553641888 steps=  878 RMS= 0.72886E-03 Markov E=    -397.3207202     t=   726286.4
Qu     179765 E=     -375.0077355465 steps=  868 RMS= 0.93518E-03 Markov E=    -397.3207202     t=   726289.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179766  did not converge
Qu     179766 E=   406936.5772156934 steps= 5706 RMS= 0.13376E-01 Markov E=    -397.3207202     t=   726315.2
Qu     179767 E=     -394.8216752462 steps=  453 RMS= 0.62907E-03 Markov E=    -397.3207202     t=   726316.5
Qu     179768 E=     -395.6556569935 steps=  448 RMS= 0.99780E-03 Markov E=    -397.3207202     t=   726317.8
Qu     179769 E=     -394.0138064857 steps=  572 RMS= 0.93906E-03 Markov E=    -395.6556570     t=   726319.6
Qu     179770 E=     -396.9142248590 steps=  598 RMS= 0.87863E-03 Markov E=    -395.6556570     t=   726321.5
Qu     179771 E=     -394.6308183824 steps=  703 RMS= 0.70408E-03 Markov E=    -396.9142249     t=   726323.9
Qu     179772 E=     -395.4702506405 steps=  745 RMS= 0.86316E-03 Markov E=    -396.9142249     t=   726326.5
WARNING - Quench  179773  did not converge
Qu     179773 E=  1005844.2280603030 steps=10000 RMS=  1.1934     Markov E=    -396.9142249     t=   726369.3
Qu     179774 E=     -396.9142246151 steps=  425 RMS= 0.99809E-03 Markov E=    -396.9142249     t=   726370.5
Qu     179775 E=     -382.0794129246 steps=  884 RMS= 0.53049E-03 Markov E=    -396.9142246     t=   726373.5
Qu     179776 E=     -396.9142330494 steps=  495 RMS= 0.99129E-03 Markov E=    -396.9142246     t=   726375.0
Qu     179777 E=     -391.2882039354 steps=  431 RMS= 0.79641E-03 Markov E=    -396.9142330     t=   726376.2
Qu     179778 E=     -393.1727298582 steps=  583 RMS= 0.99142E-03 Markov E=    -396.9142330     t=   726378.1
Qu     179779 E=     -380.8901768934 steps=  699 RMS= 0.62252E-03 Markov E=    -396.9142330     t=   726380.4
Qu     179780 E=     -394.8080155351 steps=  396 RMS= 0.97353E-03 Markov E=    -396.9142330     t=   726381.5
Qu     179781 E=     -391.5888475600 steps=  634 RMS= 0.83142E-03 Markov E=    -396.9142330     t=   726383.6
Qu     179782 E=     -393.7412545972 steps=  748 RMS= 0.97961E-03 Markov E=    -396.9142330     t=   726386.3
Qu     179783 E=     -393.1727194754 steps=  674 RMS= 0.90779E-03 Markov E=    -396.9142330     t=   726388.6
Qu     179784 E=     -381.7206004072 steps=  713 RMS= 0.83947E-03 Markov E=    -396.9142330     t=   726390.8
Qu     179785 E=     -395.6556347655 steps=  367 RMS= 0.96488E-03 Markov E=    -396.9142330     t=   726391.8
Qu     179786 E=     -387.0766864408 steps=  847 RMS= 0.66483E-03 Markov E=    -395.6556348     t=   726394.6
Qu     179787 E=     -394.1496349624 steps=  368 RMS= 0.93076E-03 Markov E=    -395.6556348     t=   726395.6
Qu     179788 E=     -394.1496552591 steps=  350 RMS= 0.83314E-03 Markov E=    -394.1496350     t=   726396.5
Qu     179789 E=     -396.5590708235 steps=  604 RMS= 0.87566E-03 Markov E=    -394.1496553     t=   726398.5
Qu     179790 E=     -390.0715873102 steps= 1030 RMS= 0.88646E-03 Markov E=    -396.5590708     t=   726402.1
Qu     179791 E=     -391.2104360599 steps=  766 RMS= 0.83182E-03 Markov E=    -396.5590708     t=   726404.8
Qu     179792 E=     -396.5590539598 steps=  620 RMS= 0.87204E-03 Markov E=    -396.5590708     t=   726406.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179793  did not converge
Qu     179793 E=   405177.6142138995 steps= 5537 RMS= 0.85609E-02 Markov E=    -396.5590540     t=   726431.4
Qu     179794 E=     -395.0517952826 steps=  844 RMS= 0.58915E-03 Markov E=    -396.5590540     t=   726434.4
Qu     179795 E=     -396.5590689466 steps=  398 RMS= 0.93928E-03 Markov E=    -396.5590540     t=   726435.5
Qu     179796 E=     -395.5490169188 steps=  471 RMS= 0.89031E-03 Markov E=    -396.5590689     t=   726436.9
Qu     179797 E=     -395.5490025004 steps=  407 RMS= 0.91264E-03 Markov E=    -396.5590689     t=   726438.0
Qu     179798 E=     -395.5490020859 steps=  406 RMS= 0.72380E-03 Markov E=    -395.5490025     t=   726439.1
Qu     179799 E=     -396.4447080973 steps=  612 RMS= 0.98877E-03 Markov E=    -395.5490021     t=   726441.1
Qu     179800 E=     -396.4423231647 steps=  485 RMS= 0.96226E-03 Markov E=    -396.4447081     t=   726442.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     179801 E=     -390.6193128994 steps=  696 RMS= 0.96610E-03 Markov E=    -396.4423232     t=   726444.9
Qu     179802 E=     -394.2477958211 steps=  476 RMS= 0.68857E-03 Markov E=    -396.4423232     t=   726446.2
Qu     179803 E=     2120.3341929348 steps=  832 RMS= 0.84450E-03 Markov E=    -394.2477958     t=   726449.1
Qu     179804 E=     -394.2477909034 steps=  502 RMS= 0.98260E-03 Markov E=    -394.2477958     t=   726450.6
Qu     179805 E=     -371.2379183998 steps=  518 RMS= 0.96868E-03 Markov E=    -394.2477909     t=   726452.2
Qu     179806 E=     -394.2477790294 steps=  386 RMS= 0.95956E-03 Markov E=    -394.2477909     t=   726453.2
Qu     179807 E=     -394.2478106553 steps=  480 RMS= 0.65570E-03 Markov E=    -394.2477790     t=   726454.6
Qu     179808 E=     -390.8031874651 steps=  598 RMS= 0.71547E-03 Markov E=    -394.2478107     t=   726456.6
Qu     179809 E=     -394.2478053930 steps=  432 RMS= 0.98799E-03 Markov E=    -394.2478107     t=   726457.8
Qu     179810 E=     -394.5815462015 steps=  390 RMS= 0.92084E-03 Markov E=    -394.2478054     t=   726458.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179811  did not converge
Qu     179811 E=   912827.3491848247 steps= 5737 RMS= 0.90801E-02 Markov E=    -394.5815462     t=   726485.4
Qu     179812 E=     -389.3556257763 steps=  707 RMS= 0.69650E-03 Markov E=    -394.5815462     t=   726488.2
Qu     179813 E=     -388.9422962193 steps=  789 RMS= 0.91210E-03 Markov E=    -394.5815462     t=   726491.3
WARNING - Quench  179814  did not converge
Qu     179814 E=   405329.7875847604 steps=10000 RMS= 0.17612     Markov E=    -394.5815462     t=   726544.2
WARNING - Quench  179815  did not converge
Qu     179815 E=   912838.9343634069 steps=10000 RMS=  1.0278     Markov E=    -394.5815462     t=   726598.0
Qu     179816 E=     -395.6427806263 steps=  513 RMS= 0.96306E-03 Markov E=    -394.5815462     t=   726599.7
Qu     179817 E=     -382.4621089420 steps=  527 RMS= 0.82404E-03 Markov E=    -395.6427806     t=   726601.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179818  did not converge
Qu     179818 E=     -395.6423316020 steps=  990 RMS= 0.62857E-02 Markov E=    -395.6427806     t=   726606.0
Qu     179819 E=     -392.0156690787 steps=  507 RMS= 0.76659E-03 Markov E=    -395.6423316     t=   726607.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179820  did not converge
Qu     179820 E=  1019785.4531399040 steps= 9156 RMS= 0.43678E-01 Markov E=    -395.6423316     t=   726657.2
Qu     179821 E=     -396.0684631752 steps=  473 RMS= 0.90869E-03 Markov E=    -395.6423316     t=   726658.8
Qu     179822 E=     -396.0684023473 steps=  367 RMS= 0.95747E-03 Markov E=    -396.0684632     t=   726659.9
WARNING - Quench  179823  did not converge
Qu     179823 E=   971339.8099707724 steps=10000 RMS=  4.4659     Markov E=    -396.0684023     t=   726715.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179824  did not converge
Qu     179824 E=  1063710.7532347510 steps= 8077 RMS= 0.17579E-01 Markov E=    -396.0684023     t=   726760.3
Qu     179825 E=     -396.0684769420 steps=  509 RMS= 0.97339E-03 Markov E=    -396.0684023     t=   726762.0
Qu     179826 E=     -396.0684720927 steps=  400 RMS= 0.81353E-03 Markov E=    -396.0684769     t=   726763.3
Qu     179827 E=     -395.3191976617 steps=  367 RMS= 0.94385E-03 Markov E=    -396.0684721     t=   726764.3
Qu     179828 E=     -394.2478030553 steps=  485 RMS= 0.60487E-03 Markov E=    -395.3191977     t=   726765.9
Qu     179829 E=     -394.2477923468 steps=  433 RMS= 0.75770E-03 Markov E=    -394.2478031     t=   726767.3
Qu     179830 E=     -391.8973084059 steps=  582 RMS= 0.72667E-03 Markov E=    -394.2477923     t=   726769.3
Qu     179831 E=     -395.6427957759 steps=  482 RMS= 0.98127E-03 Markov E=    -394.2477923     t=   726770.9
Qu     179832 E=     -395.6596354483 steps=  542 RMS= 0.99266E-03 Markov E=    -395.6427958     t=   726772.9
Qu     179833 E=     -395.6427858965 steps=  421 RMS= 0.81476E-03 Markov E=    -395.6596354     t=   726774.2
Qu     179834 E=     -388.2181704573 steps=  882 RMS= 0.88415E-03 Markov E=    -395.6596354     t=   726777.7
Qu     179835 E=     -377.0985022994 steps=  614 RMS= 0.95187E-03 Markov E=    -395.6596354     t=   726779.9
Qu     179836 E=     -394.2477954592 steps=  442 RMS= 0.93623E-03 Markov E=    -395.6596354     t=   726781.3
Qu     179837 E=     -395.6427729353 steps=  414 RMS= 0.81360E-03 Markov E=    -395.6596354     t=   726782.6
Qu     179838 E=     -395.6427140902 steps=  423 RMS= 0.98869E-03 Markov E=    -395.6427729     t=   726783.9
Qu     179839 E=     -394.2477918821 steps=  424 RMS= 0.98699E-03 Markov E=    -395.6427141     t=   726785.2
WARNING - Quench  179840  did not converge
Qu     179840 E=   971343.5593503424 steps=10000 RMS= 0.15270     Markov E=    -395.6427141     t=   726841.3
Qu     179841 E=     -394.5815608796 steps=  474 RMS= 0.97102E-03 Markov E=    -395.6427141     t=   726843.0
Qu     179842 E=     -392.4313746133 steps=  363 RMS= 0.92357E-03 Markov E=    -394.5815609     t=   726844.0
Qu     179843 E=     -396.0684006225 steps=  432 RMS= 0.95802E-03 Markov E=    -394.5815609     t=   726845.4
Qu     179844 E=     -397.0414368987 steps=  393 RMS= 0.71351E-03 Markov E=    -396.0684006     t=   726846.6
Qu     179845 E=     -397.0414487460 steps=  403 RMS= 0.99462E-03 Markov E=    -397.0414369     t=   726847.8
Qu     179846 E=     -397.0414469560 steps=  634 RMS= 0.84977E-03 Markov E=    -397.0414487     t=   726850.2
Qu     179847 E=     -393.0126576892 steps=  437 RMS= 0.77991E-03 Markov E=    -397.0414470     t=   726851.6
Qu     179848 E=     -396.0688681193 steps=  410 RMS= 0.98720E-03 Markov E=    -397.0414470     t=   726852.9
Qu     179849 E=     -394.5815436943 steps=  572 RMS= 0.92641E-03 Markov E=    -397.0414470     t=   726855.0
Qu     179850 E=     -394.5815443157 steps=  395 RMS= 0.83224E-03 Markov E=    -394.5815437     t=   726856.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     179851 E=     -389.3439475503 steps=  466 RMS= 0.97250E-03 Markov E=    -394.5815443     t=   726857.7
Qu     179852 E=     -394.2478106158 steps=  606 RMS= 0.97103E-03 Markov E=    -394.5815443     t=   726860.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179853  did not converge
Qu     179853 E=   418584.6270568304 steps= 5045 RMS= 0.74338E-02 Markov E=    -394.2478106     t=   726887.9
Qu     179854 E=     -394.2477668078 steps=  481 RMS= 0.88221E-03 Markov E=    -394.2478106     t=   726889.4
Qu     179855 E=     -384.9058237903 steps=  672 RMS= 0.59970E-03 Markov E=    -394.2477668     t=   726891.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179856  did not converge
Qu     179856 E=   407377.1021587774 steps= 6065 RMS= 0.17504E-01 Markov E=    -394.2477668     t=   726925.7
Qu     179857 E=     -399.6147344403 steps=  647 RMS= 0.96883E-03 Markov E=    -394.2477668     t=   726928.1
Qu     179858 E=     -399.5926828182 steps=  387 RMS= 0.75316E-03 Markov E=    -399.6147344     t=   726929.2
Qu     179859 E=     -399.4083525178 steps=  492 RMS= 0.92429E-03 Markov E=    -399.5926828     t=   726930.9
Qu     179860 E=     -392.8422572710 steps=  593 RMS= 0.82534E-03 Markov E=    -399.4083525     t=   726933.1
Qu     179861 E=     -391.8523375122 steps=  546 RMS= 0.97250E-03 Markov E=    -399.4083525     t=   726934.9
Qu     179862 E=     -397.6422509416 steps=  495 RMS= 0.97494E-03 Markov E=    -399.4083525     t=   726936.6
Qu     179863 E=     -398.1689348381 steps=  589 RMS= 0.77894E-03 Markov E=    -397.6422509     t=   726938.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179864  did not converge
Qu     179864 E=  1264653.5926990580 steps= 9151 RMS= 0.63357E-01 Markov E=    -398.1689348     t=   726988.7
Qu     179865 E=     -399.4083399385 steps=  374 RMS= 0.72370E-03 Markov E=    -398.1689348     t=   726989.8
Qu     179866 E=     -396.0105424517 steps=  633 RMS= 0.85076E-03 Markov E=    -399.4083399     t=   726992.3
Qu     179867 E=     -399.1716698142 steps=  422 RMS= 0.81085E-03 Markov E=    -399.4083399     t=   726993.6
Qu     179868 E=     -388.1460446350 steps=  565 RMS= 0.95959E-03 Markov E=    -399.1716698     t=   726995.6
Qu     179869 E=     -388.6710592462 steps=  703 RMS= 0.89492E-03 Markov E=    -399.1716698     t=   726998.3
Qu     179870 E=     -399.4083620814 steps=  472 RMS= 0.99423E-03 Markov E=    -399.1716698     t=   726999.9
Qu     179871 E=     -387.7369713737 steps=  522 RMS= 0.98984E-03 Markov E=    -399.4083621     t=   727001.7
Qu     179872 E=     -396.9790588353 steps=  452 RMS= 0.66133E-03 Markov E=    -399.4083621     t=   727003.2
Qu     179873 E=     -385.0799225349 steps=  453 RMS= 0.98317E-03 Markov E=    -399.4083621     t=   727004.6
Qu     179874 E=     -366.8802033905 steps=  785 RMS= 0.90281E-03 Markov E=    -399.4083621     t=   727007.8
Qu     179875 E=     -399.4083229156 steps=  484 RMS= 0.83962E-03 Markov E=    -399.4083621     t=   727009.4
Qu     179876 E=     -375.6325043831 steps=  464 RMS= 0.98871E-03 Markov E=    -399.4083229     t=   727011.0
Qu     179877 E=     -398.2517062389 steps=  667 RMS= 0.76431E-03 Markov E=    -399.4083229     t=   727013.6
Qu     179878 E=     -395.6372927049 steps=  800 RMS= 0.85772E-03 Markov E=    -399.4083229     t=   727016.8
Qu     179879 E=     -399.4083323372 steps=  448 RMS= 0.95285E-03 Markov E=    -399.4083229     t=   727018.2
Qu     179880 E=     -395.1359911203 steps=  469 RMS= 0.96640E-03 Markov E=    -399.4083323     t=   727019.8
Qu     179881 E=     2094.8775035974 steps=  656 RMS= 0.77058E-03 Markov E=    -399.4083323     t=   727022.3
Qu     179882 E=     -394.9888200300 steps=  499 RMS= 0.95118E-03 Markov E=    -399.4083323     t=   727024.1
Qu     179883 E=     -386.6999091701 steps=  785 RMS= 0.72522E-03 Markov E=    -399.4083323     t=   727027.3
Qu     179884 E=     -383.6798222259 steps=  629 RMS= 0.59020E-03 Markov E=    -399.4083323     t=   727029.6
Qu     179885 E=     -398.4847946935 steps=  567 RMS= 0.87940E-03 Markov E=    -399.4083323     t=   727031.7
Qu     179886 E=     -397.6466386558 steps=  586 RMS= 0.62545E-03 Markov E=    -398.4847947     t=   727033.8
Qu     179887 E=     -396.9666011105 steps=  639 RMS= 0.86568E-03 Markov E=    -397.6466387     t=   727036.2
Qu     179888 E=     -400.8381355349 steps=  713 RMS= 0.92979E-03 Markov E=    -396.9666011     t=   727039.1
Qu     179889 E=     -389.3635939333 steps=  498 RMS= 0.96140E-03 Markov E=    -400.8381355     t=   727040.8
Qu     179890 E=     -396.1926786727 steps=  883 RMS= 0.99742E-03 Markov E=    -400.8381355     t=   727044.6
Qu     179891 E=     -403.1970513366 steps=  501 RMS= 0.82144E-03 Markov E=    -400.8381355     t=   727046.3
Qu     179892 E=     -389.1697096322 steps=  612 RMS= 0.94969E-03 Markov E=    -403.1970513     t=   727048.6
Qu     179893 E=     -392.4675788780 steps=  726 RMS= 0.93264E-03 Markov E=    -403.1970513     t=   727051.5
Qu     179894 E=     -403.1970548858 steps=  361 RMS= 0.88970E-03 Markov E=    -403.1970513     t=   727052.6
Qu     179895 E=     -391.5964238566 steps=  928 RMS= 0.73719E-03 Markov E=    -403.1970549     t=   727056.5
Qu     179896 E=     -397.7225492716 steps=  535 RMS= 0.89296E-03 Markov E=    -403.1970549     t=   727058.4
Qu     179897 E=     -398.6838088003 steps=  482 RMS= 0.90273E-03 Markov E=    -403.1970549     t=   727059.9
Qu     179898 E=     -394.5229948509 steps=  495 RMS= 0.91646E-03 Markov E=    -403.1970549     t=   727061.6
Qu     179899 E=     -403.1970368005 steps=  341 RMS= 0.95634E-03 Markov E=    -403.1970549     t=   727062.6
Qu     179900 E=     -396.6058116839 steps=  598 RMS= 0.89124E-03 Markov E=    -403.1970368     t=   727064.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     179901 E=     -384.3494340111 steps=  690 RMS= 0.74724E-03 Markov E=    -403.1970368     t=   727067.6
Qu     179902 E=     -403.1970504864 steps=  436 RMS= 0.72657E-03 Markov E=    -403.1970368     t=   727068.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179903  did not converge
Qu     179903 E=     -403.2421993704 steps=  992 RMS= 0.10211E-01 Markov E=    -403.1970505     t=   727073.4
Qu     179904 E=     -396.8278638798 steps=  742 RMS= 0.98167E-03 Markov E=    -403.2421994     t=   727076.5
Qu     179905 E=     -396.8277691553 steps=  582 RMS= 0.95612E-03 Markov E=    -403.2421994     t=   727078.7
Qu     179906 E=     -398.2852539890 steps=  721 RMS= 0.89713E-03 Markov E=    -403.2421994     t=   727081.6
Qu     179907 E=     -403.2058712625 steps=  957 RMS= 0.85442E-03 Markov E=    -403.2421994     t=   727085.8
Qu     179908 E=     -403.1970511552 steps=  379 RMS= 0.88630E-03 Markov E=    -403.2058713     t=   727086.9
Qu     179909 E=     -403.2042455432 steps=  433 RMS= 0.89721E-03 Markov E=    -403.1970512     t=   727088.3
Qu     179910 E=     -397.8524882336 steps=  611 RMS= 0.84154E-03 Markov E=    -403.2042455     t=   727090.6
Qu     179911 E=     -403.8830656575 steps=  711 RMS= 0.99281E-03 Markov E=    -403.2042455     t=   727093.5
Qu     179912 E=     -401.3485154100 steps=  868 RMS= 0.75170E-03 Markov E=    -403.8830657     t=   727097.1
Qu     179913 E=     -398.2205235915 steps=  724 RMS= 0.70166E-03 Markov E=    -403.8830657     t=   727100.1
Qu     179914 E=     -393.3116600751 steps=  614 RMS= 0.99073E-03 Markov E=    -403.8830657     t=   727102.4
Qu     179915 E=     -380.5711365706 steps=  501 RMS= 0.92461E-03 Markov E=    -403.8830657     t=   727104.1
Qu     179916 E=     -401.5501882397 steps=  378 RMS= 0.98056E-03 Markov E=    -403.8830657     t=   727105.2
Qu     179917 E=     -401.3930733947 steps=  475 RMS= 0.97645E-03 Markov E=    -403.8830657     t=   727106.8
Qu     179918 E=     -398.9859566103 steps=  691 RMS= 0.83553E-03 Markov E=    -403.8830657     t=   727109.6
Qu     179919 E=     -402.4831631208 steps=  456 RMS= 0.83477E-03 Markov E=    -403.8830657     t=   727111.1
Qu     179920 E=     -403.8830576309 steps=  479 RMS= 0.94126E-03 Markov E=    -403.8830657     t=   727112.7
Qu     179921 E=     -403.8830541889 steps=  313 RMS= 0.97872E-03 Markov E=    -403.8830576     t=   727113.6
Qu     179922 E=     -382.0072412633 steps=  712 RMS= 0.88181E-03 Markov E=    -403.8830542     t=   727116.2
Qu     179923 E=     -403.8902945080 steps=  749 RMS= 0.69436E-03 Markov E=    -403.8830542     t=   727119.2
Qu     179924 E=     -403.8830632499 steps=  314 RMS= 0.90501E-03 Markov E=    -403.8902945     t=   727120.1
Qu     179925 E=     -388.6937712093 steps=  706 RMS= 0.94658E-03 Markov E=    -403.8830632     t=   727122.8
Qu     179926 E=     -398.2743765787 steps=  552 RMS= 0.98076E-03 Markov E=    -403.8830632     t=   727124.8
Qu     179927 E=     -401.6423410952 steps=  687 RMS= 0.71076E-03 Markov E=    -403.8830632     t=   727127.6
Qu     179928 E=     -385.7429320064 steps=  784 RMS= 0.78332E-03 Markov E=    -403.8830632     t=   727130.9
Qu     179929 E=     -389.2637137464 steps=  715 RMS= 0.89067E-03 Markov E=    -403.8830632     t=   727133.7
Qu     179930 E=     -394.4127207156 steps=  509 RMS= 0.92725E-03 Markov E=    -403.8830632     t=   727135.4
Qu     179931 E=     -397.8630917119 steps= 1169 RMS= 0.92953E-03 Markov E=    -403.8830632     t=   727140.6
Qu     179932 E=     -403.8843433012 steps=  564 RMS= 0.96827E-03 Markov E=    -403.8830632     t=   727142.7
Qu     179933 E=     -403.8830435736 steps=  335 RMS= 0.87046E-03 Markov E=    -403.8843433     t=   727143.6
Qu     179934 E=     -398.1574419962 steps=  463 RMS= 0.91483E-03 Markov E=    -403.8830436     t=   727145.1
Qu     179935 E=     -398.9898019381 steps=  858 RMS= 0.91422E-03 Markov E=    -403.8830436     t=   727148.8
Qu     179936 E=     -391.2860792424 steps=  605 RMS= 0.91930E-03 Markov E=    -403.8830436     t=   727151.0
Qu     179937 E=     -398.2743770427 steps=  447 RMS= 0.89394E-03 Markov E=    -403.8830436     t=   727152.4
Qu     179938 E=     -403.8939418413 steps=  715 RMS= 0.86747E-03 Markov E=    -403.8830436     t=   727154.8
Qu     179939 E=     -403.8830413701 steps=  719 RMS= 0.72881E-03 Markov E=    -403.8939418     t=   727157.3
WARNING - Quench  179940  did not converge
Qu     179940 E=   969213.5908134126 steps=10000 RMS=  2.1685     Markov E=    -403.8830414     t=   727201.1
Qu     179941 E=     -398.8069316257 steps=  480 RMS= 0.98641E-03 Markov E=    -403.8830414     t=   727202.5
Qu     179942 E=     -404.6441277034 steps=  404 RMS= 0.98435E-03 Markov E=    -403.8830414     t=   727203.6
Qu     179943 E=     -397.7420444240 steps= 1138 RMS= 0.78052E-03 Markov E=    -404.6441277     t=   727207.9
Qu     179944 E=     -395.4747036439 steps=  573 RMS= 0.90206E-03 Markov E=    -404.6441277     t=   727209.7
Qu     179945 E=     -397.7424155753 steps=  517 RMS= 0.96453E-03 Markov E=    -404.6441277     t=   727211.3
Qu     179946 E=     -378.2028463699 steps=  984 RMS= 0.79505E-03 Markov E=    -404.6441277     t=   727214.6
Qu     179947 E=     -403.4064989982 steps=  519 RMS= 0.71741E-03 Markov E=    -404.6441277     t=   727216.2
Qu     179948 E=     -402.3839687584 steps=  586 RMS= 0.92174E-03 Markov E=    -403.4064990     t=   727218.1
Qu     179949 E=     -397.7424518031 steps=  578 RMS= 0.85955E-03 Markov E=    -403.4064990     t=   727220.0
Qu     179950 E=     -404.6444242357 steps=  407 RMS= 0.91076E-03 Markov E=    -397.7424518     t=   727221.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     179951 E=     -383.4155734521 steps=  522 RMS= 0.91725E-03 Markov E=    -404.6444242     t=   727222.6
Qu     179952 E=     -400.7778118636 steps=  759 RMS= 0.82961E-03 Markov E=    -404.6444242     t=   727225.2
Qu     179953 E=     -396.5655100671 steps=  853 RMS= 0.97366E-03 Markov E=    -404.6444242     t=   727228.2
Qu     179954 E=     -397.7176534004 steps=  451 RMS= 0.97251E-03 Markov E=    -404.6444242     t=   727229.5
Qu     179955 E=     -403.4064860169 steps=  363 RMS= 0.98145E-03 Markov E=    -404.6444242     t=   727230.5
Qu     179956 E=     -399.0024762660 steps=  632 RMS= 0.84553E-03 Markov E=    -403.4064860     t=   727232.5
WARNING - Quench  179957  did not converge
Qu     179957 E=  1045301.0351886020 steps=10000 RMS=  1.1102     Markov E=    -403.4064860     t=   727276.2
Qu     179958 E=     -397.9481405407 steps=  672 RMS= 0.89509E-03 Markov E=    -403.4064860     t=   727278.4
Qu     179959 E=     -400.7790768614 steps=  662 RMS= 0.51196E-03 Markov E=    -403.4064860     t=   727280.6
Qu     179960 E=     -400.7779084186 steps=  604 RMS= 0.81712E-03 Markov E=    -400.7790769     t=   727282.5
Qu     179961 E=     -388.3632467420 steps=  567 RMS= 0.92129E-03 Markov E=    -400.7779084     t=   727284.2
Qu     179962 E=     -397.8242532765 steps=  526 RMS= 0.78382E-03 Markov E=    -400.7779084     t=   727285.9
Qu     179963 E=     -401.1607578458 steps=  354 RMS= 0.78790E-03 Markov E=    -397.8242533     t=   727286.8
Qu     179964 E=     -401.2017852429 steps=  605 RMS= 0.88903E-03 Markov E=    -401.1607578     t=   727288.7
Qu     179965 E=     -390.9026423013 steps=  787 RMS= 0.98897E-03 Markov E=    -401.2017852     t=   727291.5
Qu     179966 E=     -400.5935703178 steps=  519 RMS= 0.98887E-03 Markov E=    -401.2017852     t=   727293.1
Qu     179967 E=     -396.4489602637 steps=  662 RMS= 0.84559E-03 Markov E=    -401.2017852     t=   727295.3
Qu     179968 E=     -389.6303995191 steps=  745 RMS= 0.80015E-03 Markov E=    -401.2017852     t=   727297.8
Qu     179969 E=     -386.0241586760 steps=  572 RMS= 0.91588E-03 Markov E=    -401.2017852     t=   727299.7
Qu     179970 E=     -401.2017869567 steps=  366 RMS= 0.90127E-03 Markov E=    -401.2017852     t=   727300.6
Qu     179971 E=     -398.7770383604 steps=  484 RMS= 0.87716E-03 Markov E=    -401.2017870     t=   727302.1
Qu     179972 E=     -398.7838597883 steps=  454 RMS= 0.91377E-03 Markov E=    -398.7770384     t=   727303.3
Qu     179973 E=     -403.6211144076 steps=  663 RMS= 0.95180E-03 Markov E=    -398.7838598     t=   727305.6
Qu     179974 E=     3282.9234737261 steps=  727 RMS= 0.96723E-03 Markov E=    -403.6211144     t=   727308.0
Qu     179975 E=     -402.2642483280 steps=  383 RMS= 0.92513E-03 Markov E=    -403.6211144     t=   727309.0
Qu     179976 E=     -398.7770169817 steps=  557 RMS= 0.91024E-03 Markov E=    -403.6211144     t=   727310.8
Qu     179977 E=     -400.7303506300 steps=  460 RMS= 0.71603E-03 Markov E=    -403.6211144     t=   727312.1
Qu     179978 E=     -388.3882508290 steps=  807 RMS= 0.66204E-03 Markov E=    -400.7303506     t=   727314.9
Qu     179979 E=     -389.7427022018 steps=  849 RMS= 0.96780E-03 Markov E=    -400.7303506     t=   727317.8
Qu     179980 E=     -397.2827185366 steps=  633 RMS= 0.83441E-03 Markov E=    -400.7303506     t=   727319.8
Qu     179981 E=     -393.0068356326 steps=  610 RMS= 0.87437E-03 Markov E=    -400.7303506     t=   727321.7
Qu     179982 E=     -399.9076008770 steps=  530 RMS= 0.91754E-03 Markov E=    -400.7303506     t=   727323.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179983  did not converge
Qu     179983 E=   971903.3083049890 steps= 7811 RMS= 0.10837E-01 Markov E=    -400.7303506     t=   727357.5
Qu     179984 E=     -390.4867510957 steps=  814 RMS= 0.70801E-03 Markov E=    -400.7303506     t=   727360.3
Qu     179985 E=     -379.8698963388 steps=  919 RMS= 0.95282E-03 Markov E=    -400.7303506     t=   727363.5
Qu     179986 E=     -382.6361384820 steps=  705 RMS= 0.93240E-03 Markov E=    -400.7303506     t=   727366.0
Qu     179987 E=     -393.1980364803 steps=  744 RMS= 0.90507E-03 Markov E=    -400.7303506     t=   727368.4
Qu     179988 E=     -390.9627974769 steps=  676 RMS= 0.88320E-03 Markov E=    -400.7303506     t=   727370.7
Qu     179989 E=     -398.7769652517 steps=  492 RMS= 0.89084E-03 Markov E=    -400.7303506     t=   727372.1
Qu     179990 E=     -398.7770381407 steps=  488 RMS= 0.91607E-03 Markov E=    -400.7303506     t=   727373.5
Qu     179991 E=     -398.7788082002 steps=  842 RMS= 0.95053E-03 Markov E=    -398.7770381     t=   727376.4
Qu     179992 E=     -398.7770209018 steps=  474 RMS= 0.88420E-03 Markov E=    -398.7788082     t=   727377.8
Qu     179993 E=     -388.9220766972 steps=  555 RMS= 0.84902E-03 Markov E=    -398.7770209     t=   727379.5
Qu     179994 E=     -390.2080527476 steps=  757 RMS= 0.75430E-03 Markov E=    -398.7770209     t=   727382.1
Qu     179995 E=     -398.7770421815 steps=  503 RMS= 0.96177E-03 Markov E=    -398.7770209     t=   727383.6
Qu     179996 E=     -398.4688387987 steps=  889 RMS= 0.76076E-03 Markov E=    -398.7770422     t=   727386.6
Qu     179997 E=     -388.4073266226 steps=  776 RMS= 0.79782E-03 Markov E=    -398.4688388     t=   727389.2
WARNING - Quench  179998  did not converge
Qu     179998 E=  1070595.3637797870 steps=10000 RMS=  1.0488     Markov E=    -398.4688388     t=   727432.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  179999  did not converge
Qu     179999 E=     -401.7714442728 steps=  976 RMS= 0.10170     Markov E=    -398.4688388     t=   727436.2
Qu     180000 E=     -390.7931777501 steps=  500 RMS= 0.98567E-03 Markov E=    -401.7714443     t=   727437.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     180001 E=     -395.3052814382 steps=  837 RMS= 0.94247E-03 Markov E=    -401.7714443     t=   727440.6
Qu     180002 E=     -397.2012951867 steps=  415 RMS= 0.70093E-03 Markov E=    -401.7714443     t=   727441.7
Qu     180003 E=     -389.7109314540 steps=  709 RMS= 0.90979E-03 Markov E=    -401.7714443     t=   727444.1
Qu     180004 E=     -400.0009121539 steps=  382 RMS= 0.92152E-03 Markov E=    -401.7714443     t=   727445.1
Qu     180005 E=     -385.4241591516 steps=  830 RMS= 0.64233E-03 Markov E=    -400.0009122     t=   727447.9
Qu     180006 E=     -390.4451145895 steps=  777 RMS= 0.60201E-03 Markov E=    -400.0009122     t=   727450.4
Qu     180007 E=     -389.4374611614 steps=  660 RMS= 0.94010E-03 Markov E=    -400.0009122     t=   727452.5
Qu     180008 E=     -392.3107929776 steps=  673 RMS= 0.64444E-03 Markov E=    -400.0009122     t=   727454.8
Qu     180009 E=     -392.5387770121 steps=  821 RMS= 0.55094E-03 Markov E=    -400.0009122     t=   727457.6
Qu     180010 E=     -395.7774417882 steps=  655 RMS= 0.98392E-03 Markov E=    -400.0009122     t=   727459.8
Qu     180011 E=     -392.3108598625 steps=  625 RMS= 0.79872E-03 Markov E=    -400.0009122     t=   727461.8
Qu     180012 E=     -385.6950380984 steps=  454 RMS= 0.89148E-03 Markov E=    -400.0009122     t=   727463.0
Qu     180013 E=     -395.0986058613 steps=  417 RMS= 0.97450E-03 Markov E=    -400.0009122     t=   727464.2
Qu     180014 E=     -399.2707079084 steps=  568 RMS= 0.87720E-03 Markov E=    -400.0009122     t=   727465.9
Qu     180015 E=     -394.0555061637 steps=  778 RMS= 0.85569E-03 Markov E=    -400.0009122     t=   727468.7
Qu     180016 E=     -395.9584558667 steps=  589 RMS= 0.96168E-03 Markov E=    -400.0009122     t=   727470.5
Qu     180017 E=     -383.2278229576 steps=  505 RMS= 0.91376E-03 Markov E=    -400.0009122     t=   727472.0
Qu     180018 E=     -392.0383765295 steps=  779 RMS= 0.95448E-03 Markov E=    -400.0009122     t=   727474.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180019  did not converge
Qu     180019 E=     4540.5353821967 steps=   74 RMS=  12677.     Markov E=    -400.0009122     t=   727475.5
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     180020 E=     -400.0009182360 steps=  447 RMS= 0.82515E-03 Markov E=    -400.0009122     t=   727476.8
Qu     180021 E=     2976.5299153956 steps=  710 RMS= 0.92693E-03 Markov E=    -400.0009182     t=   727479.2
Qu     180022 E=     -402.1228496125 steps=  412 RMS= 0.97413E-03 Markov E=    -400.0009182     t=   727480.4
Qu     180023 E=     -392.3494737195 steps=  650 RMS= 0.98099E-03 Markov E=    -402.1228496     t=   727482.5
Qu     180024 E=     -399.4714981387 steps=  748 RMS= 0.74084E-03 Markov E=    -402.1228496     t=   727485.0
Qu     180025 E=     -399.4668038943 steps=  524 RMS= 0.88764E-03 Markov E=    -399.4714981     t=   727486.6
Qu     180026 E=     -385.9111857138 steps=  752 RMS= 0.99392E-03 Markov E=    -399.4668039     t=   727489.2
Qu     180027 E=     -399.5141303928 steps=  751 RMS= 0.90664E-03 Markov E=    -399.4668039     t=   727491.7
WARNING - Quench  180028  did not converge
Qu     180028 E=   969211.8005451157 steps=10000 RMS=  1.5900     Markov E=    -399.5141304     t=   727535.1
Qu     180029 E=     -399.4667553812 steps=  387 RMS= 0.90855E-03 Markov E=    -399.5141304     t=   727536.1
Qu     180030 E=     -399.4668001425 steps=  373 RMS= 0.94290E-03 Markov E=    -399.4667554     t=   727537.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180031  did not converge
Qu     180031 E=   402639.8687668769 steps= 8165 RMS= 0.38352E-02 Markov E=    -399.4668001     t=   727573.3
Qu     180032 E=     -394.9111288282 steps=  355 RMS= 0.94111E-03 Markov E=    -399.4668001     t=   727574.2
Qu     180033 E=     -399.6051550974 steps=  731 RMS= 0.90068E-03 Markov E=    -399.4668001     t=   727576.7
Qu     180034 E=     -395.2210255661 steps=  409 RMS= 0.74178E-03 Markov E=    -399.6051551     t=   727577.8
Qu     180035 E=     -399.6051567454 steps=  505 RMS= 0.92497E-03 Markov E=    -399.6051551     t=   727579.4
Qu     180036 E=     -396.6496841234 steps=  711 RMS= 0.99709E-03 Markov E=    -399.6051567     t=   727581.7
Qu     180037 E=     -395.5576110609 steps=  678 RMS= 0.91895E-03 Markov E=    -399.6051567     t=   727584.0
Qu     180038 E=     -383.9656865506 steps=  605 RMS= 0.88638E-03 Markov E=    -399.6051567     t=   727585.9
Qu     180039 E=     -399.6051287733 steps=  628 RMS= 0.95060E-03 Markov E=    -399.6051567     t=   727588.0
Qu     180040 E=     -389.7849916804 steps=  775 RMS= 0.85369E-03 Markov E=    -399.6051288     t=   727590.6
WARNING - Quench  180041  did not converge
Qu     180041 E=   969430.7450379798 steps=10000 RMS=  20.957     Markov E=    -399.6051288     t=   727632.7
Qu     180042 E=     -394.5454742781 steps=  713 RMS= 0.85323E-03 Markov E=    -399.6051288     t=   727635.1
Qu     180043 E=     -402.1244891000 steps=  563 RMS= 0.87803E-03 Markov E=    -399.6051288     t=   727636.9
Qu     180044 E=     -402.1228405434 steps=  596 RMS= 0.96013E-03 Markov E=    -402.1244891     t=   727638.8
WARNING - Quench  180045  did not converge
Qu     180045 E=  1647813.9523764880 steps=10000 RMS= 0.67451     Markov E=    -402.1228405     t=   727683.5
Qu     180046 E=     -402.1228459312 steps=  465 RMS= 0.90226E-03 Markov E=    -402.1228405     t=   727684.8
Qu     180047 E=     -402.1228614235 steps=  538 RMS= 0.90691E-03 Markov E=    -402.1228459     t=   727686.5
Qu     180048 E=     -402.1228512954 steps=  486 RMS= 0.83071E-03 Markov E=    -402.1228614     t=   727687.9
Qu     180049 E=     -389.5046692944 steps=  950 RMS= 0.90477E-03 Markov E=    -402.1228513     t=   727691.3
Qu     180050 E=     -399.4667735000 steps=  722 RMS= 0.88742E-03 Markov E=    -402.1228513     t=   727693.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     180051 E=     -403.1354622115 steps=  466 RMS= 0.96407E-03 Markov E=    -402.1228513     t=   727695.1
Qu     180052 E=     -397.1054838330 steps=  403 RMS= 0.99105E-03 Markov E=    -403.1354622     t=   727696.2
Qu     180053 E=     -403.1354619431 steps=  473 RMS= 0.70085E-03 Markov E=    -403.1354622     t=   727697.6
Qu     180054 E=     -392.7352167839 steps=  954 RMS= 0.97180E-03 Markov E=    -403.1354619     t=   727700.9
Qu     180055 E=     -397.6348805415 steps=  699 RMS= 0.86366E-03 Markov E=    -403.1354619     t=   727703.2
Qu     180056 E=     -403.1354618166 steps=  643 RMS= 0.98480E-03 Markov E=    -403.1354619     t=   727705.4
Qu     180057 E=     -395.5535244819 steps= 1004 RMS= 0.98957E-03 Markov E=    -403.1354618     t=   727709.0
Qu     180058 E=     -400.4688270260 steps=  434 RMS= 0.95517E-03 Markov E=    -403.1354618     t=   727710.3
Qu     180059 E=     -403.1354809578 steps= 1018 RMS= 0.77639E-03 Markov E=    -403.1354618     t=   727714.0
Qu     180060 E=     -380.1477050112 steps=  702 RMS= 0.94268E-03 Markov E=    -403.1354810     t=   727716.3
Qu     180061 E=     -389.8697696546 steps=  762 RMS= 0.97178E-03 Markov E=    -403.1354810     t=   727718.9
Qu     180062 E=     -403.1354314660 steps=  309 RMS= 0.92708E-03 Markov E=    -403.1354810     t=   727719.7
Qu     180063 E=     -377.4904453109 steps=  704 RMS= 0.96797E-03 Markov E=    -403.1354315     t=   727721.9
Qu     180064 E=     -397.7904104623 steps=  693 RMS= 0.69906E-03 Markov E=    -403.1354315     t=   727724.2
Qu     180065 E=     -403.1354714577 steps=  413 RMS= 0.89892E-03 Markov E=    -403.1354315     t=   727725.4
Qu     180066 E=     -397.6335896827 steps= 1129 RMS= 0.74810E-03 Markov E=    -403.1354715     t=   727729.5
Qu     180067 E=     -400.2746323122 steps=  335 RMS= 0.84963E-03 Markov E=    -403.1354715     t=   727730.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180068  did not converge
Qu     180068 E=  1644853.8232334780 steps= 9490 RMS= 0.49975E-01 Markov E=    -403.1354715     t=   727773.6
Qu     180069 E=     -404.0302064229 steps=  433 RMS= 0.96451E-03 Markov E=    -403.1354715     t=   727774.8
Qu     180070 E=     -397.0515698262 steps=  687 RMS= 0.98547E-03 Markov E=    -404.0302064     t=   727777.1
Qu     180071 E=     -401.6493401288 steps=  768 RMS= 0.85642E-03 Markov E=    -404.0302064     t=   727779.8
Qu     180072 E=     -397.5593053343 steps=  477 RMS= 0.97765E-03 Markov E=    -401.6493401     t=   727781.2
Qu     180073 E=     -386.2824426421 steps=  555 RMS= 0.89151E-03 Markov E=    -401.6493401     t=   727782.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180074  did not converge
Qu     180074 E=   419036.8964226020 steps= 6618 RMS= 0.69629E-02 Markov E=    -401.6493401     t=   727812.0
Qu     180075 E=     -401.6337441409 steps=  458 RMS= 0.96447E-03 Markov E=    -401.6493401     t=   727813.3
Qu     180076 E=     -398.4778355677 steps=  751 RMS= 0.84338E-03 Markov E=    -401.6337441     t=   727815.8
Qu     180077 E=     -380.6854884136 steps=  863 RMS= 0.60557E-03 Markov E=    -401.6337441     t=   727818.8
Qu     180078 E=     -404.0302097914 steps=  475 RMS= 0.83607E-03 Markov E=    -401.6337441     t=   727820.2
Qu     180079 E=     -398.8551058558 steps=  423 RMS= 0.90230E-03 Markov E=    -404.0302098     t=   727821.4
Qu     180080 E=     -403.9306547726 steps=  370 RMS= 0.99215E-03 Markov E=    -404.0302098     t=   727822.4
Qu     180081 E=     -391.2029599074 steps=  785 RMS= 0.92689E-03 Markov E=    -403.9306548     t=   727825.1
Qu     180082 E=     -379.2325627061 steps=  638 RMS= 0.94074E-03 Markov E=    -403.9306548     t=   727827.0
Qu     180083 E=     -403.9306913163 steps=  658 RMS= 0.98627E-03 Markov E=    -403.9306548     t=   727829.2
Qu     180084 E=     -404.2169196545 steps=  820 RMS= 0.99994E-03 Markov E=    -403.9306913     t=   727832.1
Qu     180085 E=     -380.9188538305 steps=  706 RMS= 0.84588E-03 Markov E=    -404.2169197     t=   727834.4
Qu     180086 E=     -390.8623184064 steps=  674 RMS= 0.75296E-03 Markov E=    -404.2169197     t=   727836.5
Qu     180087 E=     -398.8431599232 steps=  433 RMS= 0.74712E-03 Markov E=    -404.2169197     t=   727837.7
Qu     180088 E=     -382.4518969005 steps=  647 RMS= 0.85185E-03 Markov E=    -404.2169197     t=   727839.9
Qu     180089 E=     -396.2068842836 steps=  481 RMS= 0.84866E-03 Markov E=    -404.2169197     t=   727841.2
Qu     180090 E=     -395.2904366891 steps=  666 RMS= 0.91580E-03 Markov E=    -404.2169197     t=   727843.4
Qu     180091 E=     -399.2675006641 steps=  353 RMS= 0.96776E-03 Markov E=    -404.2169197     t=   727844.3
Qu     180092 E=     -395.3298833892 steps=  629 RMS= 0.99854E-03 Markov E=    -404.2169197     t=   727846.3
Qu     180093 E=     -397.6362384127 steps=  477 RMS= 0.84376E-03 Markov E=    -404.2169197     t=   727847.8
Qu     180094 E=     -401.6666220497 steps=  547 RMS= 0.92639E-03 Markov E=    -404.2169197     t=   727849.5
Qu     180095 E=     -391.6264157582 steps=  868 RMS= 0.89071E-03 Markov E=    -401.6666220     t=   727852.5
Qu     180096 E=     -400.2529830809 steps=  708 RMS= 0.94542E-03 Markov E=    -401.6666220     t=   727854.9
WARNING - Quench  180097  did not converge
Qu     180097 E=  1019784.7793626220 steps=10000 RMS= 0.21655     Markov E=    -400.2529831     t=   727898.8
Qu     180098 E=     -398.6304890756 steps=  534 RMS= 0.97312E-03 Markov E=    -400.2529831     t=   727900.4
Qu     180099 E=     -398.6256057139 steps=  498 RMS= 0.94763E-03 Markov E=    -400.2529831     t=   727901.8
Qu     180100 E=     -397.2012782274 steps=  594 RMS= 0.87840E-03 Markov E=    -400.2529831     t=   727903.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     180101 E=     -400.5887150223 steps=  763 RMS= 0.84210E-03 Markov E=    -400.2529831     t=   727906.5
Qu     180102 E=     -394.4680167001 steps=  572 RMS= 0.76249E-03 Markov E=    -400.5887150     t=   727908.3
Qu     180103 E=     -402.3249495421 steps=  650 RMS= 0.78261E-03 Markov E=    -400.5887150     t=   727910.5
Qu     180104 E=     -391.2688120850 steps=  856 RMS= 0.95592E-03 Markov E=    -402.3249495     t=   727913.5
Qu     180105 E=     -398.7136302254 steps=  629 RMS= 0.94842E-03 Markov E=    -402.3249495     t=   727915.6
Qu     180106 E=     -382.6513390734 steps=  647 RMS= 0.91909E-03 Markov E=    -398.7136302     t=   727917.7
WARNING - Quench  180107  did not converge
Qu     180107 E=   414175.1927275715 steps=10000 RMS= 0.22858     Markov E=    -398.7136302     t=   727962.0
Qu     180108 E=     -394.3676309860 steps=  766 RMS= 0.97605E-03 Markov E=    -398.7136302     t=   727964.6
Qu     180109 E=     -386.0034133253 steps=  731 RMS= 0.58925E-03 Markov E=    -398.7136302     t=   727967.0
Qu     180110 E=     -398.7136054467 steps=  416 RMS= 0.94751E-03 Markov E=    -398.7136302     t=   727968.1
Qu     180111 E=     -396.8481016581 steps=  440 RMS= 0.98969E-03 Markov E=    -398.7136054     t=   727969.3
Qu     180112 E=     -398.7159938928 steps=  719 RMS= 0.75551E-03 Markov E=    -398.7136054     t=   727971.7
Qu     180113 E=     -393.5622945918 steps=  710 RMS= 0.91928E-03 Markov E=    -398.7159939     t=   727974.1
WARNING - Quench  180114  did not converge
Qu     180114 E=   969211.7591467783 steps=10000 RMS=  2.3314     Markov E=    -398.7159939     t=   728016.5
Qu     180115 E=     -389.4436788645 steps=  688 RMS= 0.99402E-03 Markov E=    -398.7159939     t=   728018.8
Qu     180116 E=     -390.8055491176 steps=  784 RMS= 0.91610E-03 Markov E=    -398.7159939     t=   728021.5
Qu     180117 E=     -390.5023581614 steps=  875 RMS= 0.91206E-03 Markov E=    -398.7159939     t=   728024.6
Qu     180118 E=     -398.7136381994 steps=  467 RMS= 0.93107E-03 Markov E=    -398.7159939     t=   728025.9
Qu     180119 E=     -396.8480634115 steps=  482 RMS= 0.94846E-03 Markov E=    -398.7136382     t=   728027.3
Qu     180120 E=     -392.0443363029 steps=  825 RMS= 0.82118E-03 Markov E=    -398.7136382     t=   728030.1
Qu     180121 E=     -382.8785180634 steps=  685 RMS= 0.81851E-03 Markov E=    -398.7136382     t=   728032.4
Qu     180122 E=     2103.3277626112 steps=  700 RMS= 0.87874E-03 Markov E=    -398.7136382     t=   728034.8
Qu     180123 E=     -390.2772354078 steps=  707 RMS= 0.79427E-03 Markov E=    -398.7136382     t=   728037.2
Qu     180124 E=     -398.7198376474 steps=  519 RMS= 0.98279E-03 Markov E=    -398.7136382     t=   728038.7
Qu     180125 E=     -398.7136357830 steps=  418 RMS= 0.99964E-03 Markov E=    -398.7198376     t=   728039.9
Qu     180126 E=     -394.9276416772 steps=  416 RMS= 0.96892E-03 Markov E=    -398.7136358     t=   728041.0
Qu     180127 E=     -387.4193185574 steps=  724 RMS= 0.78870E-03 Markov E=    -398.7136358     t=   728043.5
Qu     180128 E=     -381.3301737086 steps=  609 RMS= 0.90743E-03 Markov E=    -398.7136358     t=   728045.4
Qu     180129 E=     -391.6647788643 steps=  678 RMS= 0.91660E-03 Markov E=    -398.7136358     t=   728047.7
Qu     180130 E=     -395.1414441779 steps=  904 RMS= 0.72373E-03 Markov E=    -398.7136358     t=   728051.0
Qu     180131 E=     -389.1333030751 steps= 1038 RMS= 0.89178E-03 Markov E=    -398.7136358     t=   728054.6
Qu     180132 E=     -395.1767474992 steps=  722 RMS= 0.92914E-03 Markov E=    -398.7136358     t=   728057.0
Qu     180133 E=     -398.7136455601 steps=  863 RMS= 0.84932E-03 Markov E=    -398.7136358     t=   728060.1
Qu     180134 E=     -377.0101472784 steps=  490 RMS= 0.83012E-03 Markov E=    -398.7136456     t=   728061.6
Qu     180135 E=     -389.4072663854 steps=  908 RMS= 0.94302E-03 Markov E=    -398.7136456     t=   728064.8
Qu     180136 E=     -396.8035727336 steps=  639 RMS= 0.99958E-03 Markov E=    -398.7136456     t=   728066.9
Qu     180137 E=     -394.4633845677 steps=  748 RMS= 0.68996E-03 Markov E=    -398.7136456     t=   728069.4
Qu     180138 E=     -399.0725869364 steps=  504 RMS= 0.86581E-03 Markov E=    -398.7136456     t=   728070.9
Qu     180139 E=     3288.0569895990 steps=  788 RMS= 0.87974E-03 Markov E=    -399.0725869     t=   728073.7
Qu     180140 E=     -399.0726005749 steps=  494 RMS= 0.82362E-03 Markov E=    -399.0725869     t=   728075.1
Qu     180141 E=     -396.5549048831 steps=  632 RMS= 0.99003E-03 Markov E=    -399.0726006     t=   728077.2
Qu     180142 E=     -396.5548994880 steps=  649 RMS= 0.89654E-03 Markov E=    -396.5549049     t=   728079.3
Qu     180143 E=     -386.6568833452 steps=  543 RMS= 0.95105E-03 Markov E=    -396.5548995     t=   728081.0
WARNING - Quench  180144  did not converge
Qu     180144 E=  1011024.2543490660 steps=10000 RMS=  1.0575     Markov E=    -396.5548995     t=   728125.0
Qu     180145 E=     -394.8709648919 steps=  847 RMS= 0.60942E-03 Markov E=    -396.5548995     t=   728127.9
Qu     180146 E=     -396.5548959657 steps=  594 RMS= 0.95414E-03 Markov E=    -396.5548995     t=   728129.8
Qu     180147 E=     -392.6926391929 steps=  746 RMS= 0.80777E-03 Markov E=    -396.5548960     t=   728132.4
Qu     180148 E=     -389.4980020646 steps=  629 RMS= 0.71897E-03 Markov E=    -396.5548960     t=   728134.4
Qu     180149 E=     -371.9529528721 steps=  946 RMS= 0.86998E-03 Markov E=    -396.5548960     t=   728137.7
Qu     180150 E=     -381.9583129683 steps=  480 RMS= 0.96271E-03 Markov E=    -396.5548960     t=   728139.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     180151 E=     -395.5095715853 steps=  662 RMS= 0.96822E-03 Markov E=    -396.5548960     t=   728141.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180152  did not converge
Qu     180152 E=     -381.9377162284 steps=  988 RMS= 0.52913E-01 Markov E=    -395.5095716     t=   728144.9
Qu     180153 E=     -396.3408365203 steps=  626 RMS= 0.82319E-03 Markov E=    -395.5095716     t=   728147.0
Qu     180154 E=     -400.1497601451 steps=  514 RMS= 0.77413E-03 Markov E=    -396.3408365     t=   728148.5
Qu     180155 E=     -394.1193628315 steps=  407 RMS= 0.85131E-03 Markov E=    -400.1497601     t=   728149.6
Qu     180156 E=     -389.8016422886 steps=  699 RMS= 0.81135E-03 Markov E=    -400.1497601     t=   728152.0
Qu     180157 E=     -393.2315779449 steps=  846 RMS= 0.94836E-03 Markov E=    -400.1497601     t=   728155.0
Qu     180158 E=     3291.8409016449 steps=  630 RMS= 0.63789E-03 Markov E=    -400.1497601     t=   728157.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180159  did not converge
Qu     180159 E=   403892.6249507514 steps= 5497 RMS= 0.37294E-01 Markov E=    -400.1497601     t=   728182.2
Qu     180160 E=     -389.4725690860 steps=  524 RMS= 0.76264E-03 Markov E=    -400.1497601     t=   728183.8
Qu     180161 E=     -378.5906931023 steps=  718 RMS= 0.92451E-03 Markov E=    -400.1497601     t=   728186.1
Qu     180162 E=     -387.7764734728 steps=  856 RMS= 0.87936E-03 Markov E=    -400.1497601     t=   728189.1
WARNING - Quench  180163  did not converge
Qu     180163 E=  1064934.0053138230 steps=10000 RMS=  1.4821     Markov E=    -400.1497601     t=   728234.4
Qu     180164 E=     -392.9872472879 steps= 1034 RMS= 0.63760E-03 Markov E=    -400.1497601     t=   728238.1
Qu     180165 E=     -386.4867446731 steps=  638 RMS= 0.90813E-03 Markov E=    -400.1497601     t=   728240.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180166  did not converge
Qu     180166 E=     -380.0252373742 steps=  994 RMS= 0.31780E-01 Markov E=    -400.1497601     t=   728243.9
Qu     180167 E=     -391.1189579067 steps=  815 RMS= 0.98107E-03 Markov E=    -400.1497601     t=   728246.7
Qu     180168 E=     -396.5233169721 steps=  920 RMS= 0.95110E-03 Markov E=    -400.1497601     t=   728250.0
Qu     180169 E=     -400.1497630250 steps=  485 RMS= 0.92979E-03 Markov E=    -400.1497601     t=   728251.4
Qu     180170 E=     -373.1187641222 steps=  831 RMS= 0.62364E-03 Markov E=    -400.1497630     t=   728254.4
Qu     180171 E=     -390.6925881619 steps=  586 RMS= 0.86999E-03 Markov E=    -400.1497630     t=   728256.3
Qu     180172 E=     -385.3021859692 steps=  604 RMS= 0.94655E-03 Markov E=    -400.1497630     t=   728258.2
Qu     180173 E=     -381.1606056523 steps=  894 RMS= 0.92237E-03 Markov E=    -400.1497630     t=   728261.4
Qu     180174 E=     -386.2572624815 steps=  824 RMS= 0.74973E-03 Markov E=    -400.1497630     t=   728264.3
Qu     180175 E=     -397.9330679118 steps=  687 RMS= 0.52863E-03 Markov E=    -400.1497630     t=   728266.5
Qu     180176 E=     -380.8834206110 steps=  611 RMS= 0.90419E-03 Markov E=    -400.1497630     t=   728268.4
Qu     180177 E=     -389.2218364977 steps=  847 RMS= 0.44741E-03 Markov E=    -400.1497630     t=   728271.5
Qu     180178 E=     -400.1497514356 steps=  484 RMS= 0.98861E-03 Markov E=    -400.1497630     t=   728272.9
Qu     180179 E=     -395.7818229453 steps=  541 RMS= 0.66543E-03 Markov E=    -400.1497514     t=   728274.5
Qu     180180 E=     -382.9938439956 steps=  642 RMS= 0.98939E-03 Markov E=    -400.1497514     t=   728276.6
Qu     180181 E=     -389.7864274364 steps=  871 RMS= 0.86452E-03 Markov E=    -400.1497514     t=   728279.7
Qu     180182 E=     -381.7993375469 steps=  713 RMS= 0.96494E-03 Markov E=    -400.1497514     t=   728282.0
Qu     180183 E=     -395.0089153409 steps=  783 RMS= 0.80345E-03 Markov E=    -400.1497514     t=   728284.7
Qu     180184 E=     -390.4881401875 steps=  644 RMS= 0.86873E-03 Markov E=    -400.1497514     t=   728286.8
Qu     180185 E=     -398.1511630126 steps=  633 RMS= 0.82578E-03 Markov E=    -400.1497514     t=   728288.9
Qu     180186 E=     -395.0190246593 steps=  977 RMS= 0.91968E-03 Markov E=    -400.1497514     t=   728292.4
WARNING - Quench  180187  did not converge
Qu     180187 E=   977553.8374651676 steps=10000 RMS= 0.49917     Markov E=    -400.1497514     t=   728336.9
Qu     180188 E=     -394.1196380040 steps=  548 RMS= 0.59386E-03 Markov E=    -400.1497514     t=   728338.6
Qu     180189 E=     -384.1113408395 steps=  939 RMS= 0.99178E-03 Markov E=    -400.1497514     t=   728341.9
Qu     180190 E=     -398.4855208729 steps=  382 RMS= 0.94474E-03 Markov E=    -400.1497514     t=   728342.8
Qu     180191 E=     -400.1497169360 steps=  396 RMS= 0.99695E-03 Markov E=    -400.1497514     t=   728343.9
Qu     180192 E=     -387.7369844556 steps=  606 RMS= 0.73011E-03 Markov E=    -400.1497169     t=   728345.8
Qu     180193 E=     -382.8878903894 steps=  675 RMS= 0.77129E-03 Markov E=    -400.1497169     t=   728348.0
Qu     180194 E=     -400.1497482464 steps=  358 RMS= 0.83221E-03 Markov E=    -400.1497169     t=   728348.9
Qu     180195 E=     -400.1508143378 steps=  546 RMS= 0.94064E-03 Markov E=    -400.1497482     t=   728350.6
Qu     180196 E=     -392.2033376551 steps=  704 RMS= 0.69376E-03 Markov E=    -400.1508143     t=   728352.9
Qu     180197 E=     -394.6098797205 steps=  562 RMS= 0.91698E-03 Markov E=    -400.1508143     t=   728354.6
Qu     180198 E=     -398.0083066973 steps=  543 RMS= 0.94517E-03 Markov E=    -400.1508143     t=   728356.3
Qu     180199 E=     -394.7352570420 steps=  649 RMS= 0.77617E-03 Markov E=    -398.0083067     t=   728358.4
Qu     180200 E=     -387.8590134846 steps=  887 RMS= 0.71802E-03 Markov E=    -398.0083067     t=   728361.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     180201 E=     -398.4893597109 steps=  624 RMS= 0.73396E-03 Markov E=    -398.0083067     t=   728363.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180202  did not converge
Qu     180202 E=  1621353.3062231530 steps= 9535 RMS= 0.29993E-01 Markov E=    -398.4893597     t=   728407.2
Qu     180203 E=   147121.3545134186 steps= 5116 RMS= 0.94651E-03 Markov E=    -398.4893597     t=   728430.2
Qu     180204 E=     -394.6863118976 steps=  410 RMS= 0.94396E-03 Markov E=    -398.4893597     t=   728431.3
Qu     180205 E=     -386.4388563539 steps=  955 RMS= 0.91418E-03 Markov E=    -398.4893597     t=   728434.6
Qu     180206 E=     -398.9163563342 steps=  709 RMS= 0.98695E-03 Markov E=    -398.4893597     t=   728437.0
Qu     180207 E=     -401.9749413998 steps=  520 RMS= 0.88472E-03 Markov E=    -398.9163563     t=   728438.6
Qu     180208 E=     -404.6459717380 steps=  669 RMS= 0.93312E-03 Markov E=    -401.9749414     t=   728440.8
Qu     180209 E=     -381.4421467362 steps=  513 RMS= 0.80879E-03 Markov E=    -404.6459717     t=   728442.3
Qu     180210 E=     -392.3233285748 steps=  796 RMS= 0.95440E-03 Markov E=    -404.6459717     t=   728445.1
Qu     180211 E=     -398.5986112962 steps=  704 RMS= 0.68572E-03 Markov E=    -404.6459717     t=   728447.5
Qu     180212 E=     -398.4395317389 steps=  610 RMS= 0.90827E-03 Markov E=    -404.6459717     t=   728449.5
Qu     180213 E=     -404.8453502949 steps=  386 RMS= 0.96888E-03 Markov E=    -404.6459717     t=   728450.5
Qu     180214 E=     -404.8453499116 steps=  504 RMS= 0.91014E-03 Markov E=    -404.8453503     t=   728452.1
Qu     180215 E=     -388.1381144238 steps=  586 RMS= 0.69494E-03 Markov E=    -404.8453499     t=   728453.9
Qu     180216 E=     -404.8453490618 steps=  390 RMS= 0.72046E-03 Markov E=    -404.8453499     t=   728455.0
Qu     180217 E=     -389.0998623580 steps=  495 RMS= 0.95686E-03 Markov E=    -404.8453491     t=   728456.4
Qu     180218 E=     -404.8453403725 steps=  316 RMS= 0.69100E-03 Markov E=    -404.8453491     t=   728457.2
Qu     180219 E=     -387.1017197427 steps=  475 RMS= 0.84274E-03 Markov E=    -404.8453404     t=   728458.6
Qu     180220 E=     -374.5142198909 steps=  871 RMS= 0.87558E-03 Markov E=    -404.8453404     t=   728461.7
Qu     180221 E=     -404.8453282546 steps=  340 RMS= 0.96593E-03 Markov E=    -404.8453404     t=   728462.6
Qu     180222 E=     -398.5986197778 steps=  612 RMS= 0.99619E-03 Markov E=    -404.8453283     t=   728464.6
Qu     180223 E=     -401.4113876706 steps=  430 RMS= 0.95514E-03 Markov E=    -404.8453283     t=   728465.9
Qu     180224 E=     -392.8244212146 steps=  532 RMS= 0.86938E-03 Markov E=    -404.8453283     t=   728467.5
Qu     180225 E=     -404.8453372525 steps=  375 RMS= 0.75855E-03 Markov E=    -404.8453283     t=   728468.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180226  did not converge
Qu     180226 E=   414426.1098685017 steps= 6375 RMS= 0.10783E-01 Markov E=    -404.8453373     t=   728497.6
Qu     180227 E=     -394.8191191011 steps=  726 RMS= 0.68568E-03 Markov E=    -404.8453373     t=   728500.2
Qu     180228 E=     -404.8453679586 steps=  865 RMS= 0.89450E-03 Markov E=    -404.8453373     t=   728503.4
Qu     180229 E=     -404.8453581813 steps=  570 RMS= 0.84507E-03 Markov E=    -404.8453680     t=   728505.2
Qu     180230 E=     -383.9703316019 steps=  644 RMS= 0.91297E-03 Markov E=    -404.8453582     t=   728507.3
Qu     180231 E=     -404.8453472258 steps=  370 RMS= 0.89857E-03 Markov E=    -404.8453582     t=   728508.3
Qu     180232 E=     -374.8309254694 steps=  717 RMS= 0.87745E-03 Markov E=    -404.8453472     t=   728510.9
Qu     180233 E=     -404.8453608107 steps=  604 RMS= 0.91534E-03 Markov E=    -404.8453472     t=   728512.9
Qu     180234 E=     -398.1242987530 steps=  396 RMS= 0.76386E-03 Markov E=    -404.8453608     t=   728514.0
Qu     180235 E=     -380.8549749219 steps=  744 RMS= 0.50262E-03 Markov E=    -404.8453608     t=   728516.4
Qu     180236 E=     -387.1133006686 steps=  715 RMS= 0.79488E-03 Markov E=    -404.8453608     t=   728518.8
Qu     180237 E=     -400.7177469465 steps=  537 RMS= 0.96840E-03 Markov E=    -404.8453608     t=   728520.5
Qu     180238 E=     -401.8643777283 steps=  812 RMS= 0.74736E-03 Markov E=    -404.8453608     t=   728523.3
Qu     180239 E=     -402.5961887950 steps=  839 RMS= 0.69038E-03 Markov E=    -404.8453608     t=   728526.3
Qu     180240 E=     -386.7469349341 steps=  784 RMS= 0.97952E-03 Markov E=    -404.8453608     t=   728528.9
Qu     180241 E=     -393.3548980265 steps=  642 RMS= 0.92509E-03 Markov E=    -404.8453608     t=   728531.0
Qu     180242 E=     -404.8453469566 steps=  385 RMS= 0.82205E-03 Markov E=    -404.8453608     t=   728532.1
Qu     180243 E=     -382.5760204647 steps=  677 RMS= 0.81023E-03 Markov E=    -404.8453470     t=   728534.2
Qu     180244 E=     -394.6936694034 steps=  727 RMS= 0.92236E-03 Markov E=    -404.8453470     t=   728536.7
Qu     180245 E=     -404.8453487895 steps=  488 RMS= 0.95131E-03 Markov E=    -404.8453470     t=   728538.2
Qu     180246 E=     -404.8453631619 steps=  332 RMS= 0.83770E-03 Markov E=    -404.8453488     t=   728539.0
Qu     180247 E=     -405.6997323783 steps=  642 RMS= 0.84929E-03 Markov E=    -404.8453632     t=   728541.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180248  did not converge
Qu     180248 E=   969202.4274079610 steps= 6366 RMS= 0.92921E-02 Markov E=    -405.6997324     t=   728570.4
Qu     180249 E=     -387.6540609615 steps=  670 RMS= 0.91568E-03 Markov E=    -405.6997324     t=   728572.7
Qu     180250 E=     -398.1111155106 steps=  459 RMS= 0.98918E-03 Markov E=    -405.6997324     t=   728574.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     180251 E=     -398.6529618372 steps=  473 RMS= 0.96745E-03 Markov E=    -405.6997324     t=   728575.4
Qu     180252 E=     -399.9581091718 steps=  506 RMS= 0.84564E-03 Markov E=    -405.6997324     t=   728576.9
Qu     180253 E=     -395.2392598344 steps=  597 RMS= 0.93622E-03 Markov E=    -405.6997324     t=   728578.8
Qu     180254 E=     -397.5119083081 steps=  478 RMS= 0.84474E-03 Markov E=    -405.6997324     t=   728580.2
Qu     180255 E=     -389.8741616672 steps=  846 RMS= 0.85807E-03 Markov E=    -405.6997324     t=   728583.1
Qu     180256 E=     -394.0708305211 steps=  753 RMS= 0.95377E-03 Markov E=    -405.6997324     t=   728585.7
Qu     180257 E=     -390.9715719880 steps=  658 RMS= 0.84041E-03 Markov E=    -405.6997324     t=   728587.9
Qu     180258 E=     -397.6333886749 steps=  673 RMS= 0.94547E-03 Markov E=    -405.6997324     t=   728590.2
Qu     180259 E=     -397.6339710282 steps=  688 RMS= 0.92891E-03 Markov E=    -405.6997324     t=   728592.6
Qu     180260 E=     -405.6997349457 steps=  659 RMS= 0.90261E-03 Markov E=    -405.6997324     t=   728594.8
Qu     180261 E=     -402.5156212579 steps=  478 RMS= 0.69594E-03 Markov E=    -405.6997349     t=   728596.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180262  did not converge
Qu     180262 E=     -398.9575226611 steps=  991 RMS= 0.43228E-02 Markov E=    -405.6997349     t=   728600.0
Qu     180263 E=     -367.9732412716 steps=  763 RMS= 0.99821E-03 Markov E=    -405.6997349     t=   728602.7
Qu     180264 E=     -403.6373140493 steps=  380 RMS= 0.86013E-03 Markov E=    -405.6997349     t=   728603.8
Qu     180265 E=     -386.8459952530 steps=  611 RMS= 0.87606E-03 Markov E=    -405.6997349     t=   728605.8
Qu     180266 E=     -399.2123957840 steps=  735 RMS= 0.70767E-03 Markov E=    -405.6997349     t=   728608.3
Qu     180267 E=     -396.9339063608 steps=  671 RMS= 0.98107E-03 Markov E=    -405.6997349     t=   728610.5
Qu     180268 E=     -398.5599269957 steps=  980 RMS= 0.95742E-03 Markov E=    -405.6997349     t=   728614.0
Qu     180269 E=     -388.9304817491 steps=  695 RMS= 0.96634E-03 Markov E=    -405.6997349     t=   728616.3
Qu     180270 E=     -402.5155974179 steps=  397 RMS= 0.93378E-03 Markov E=    -405.6997349     t=   728617.4
Qu     180271 E=     -388.4068340895 steps=  661 RMS= 0.89927E-03 Markov E=    -405.6997349     t=   728619.7
Qu     180272 E=     -398.9549305610 steps=  947 RMS= 0.98993E-03 Markov E=    -405.6997349     t=   728623.2
Qu     180273 E=     -399.9271657683 steps=  601 RMS= 0.94259E-03 Markov E=    -405.6997349     t=   728625.1
Qu     180274 E=     -398.5316728171 steps=  407 RMS= 0.86623E-03 Markov E=    -405.6997349     t=   728626.2
Qu     180275 E=     -396.3967013580 steps=  856 RMS= 0.57210E-03 Markov E=    -405.6997349     t=   728629.2
Qu     180276 E=     -398.6530913470 steps=  805 RMS= 0.98113E-03 Markov E=    -405.6997349     t=   728632.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180277  did not converge
Qu     180277 E=     -399.1100634799 steps=  989 RMS= 0.11929     Markov E=    -405.6997349     t=   728635.7
Qu     180278 E=     -390.9299791142 steps=  656 RMS= 0.91004E-03 Markov E=    -405.6997349     t=   728637.9
Qu     180279 E=     -397.7309991135 steps=  448 RMS= 0.95095E-03 Markov E=    -405.6997349     t=   728639.1
Qu     180280 E=     -403.6373289496 steps=  335 RMS= 0.73992E-03 Markov E=    -405.6997349     t=   728640.0
Qu     180281 E=     -389.8462970567 steps=  657 RMS= 0.56672E-03 Markov E=    -405.6997349     t=   728642.1
Qu     180282 E=     -390.9246447436 steps=  644 RMS= 0.80231E-03 Markov E=    -405.6997349     t=   728644.2
Qu     180283 E=     -396.8365250826 steps=  676 RMS= 0.96383E-03 Markov E=    -405.6997349     t=   728646.5
Qu     180284 E=     3287.8428192970 steps= 1134 RMS= 0.93621E-03 Markov E=    -405.6997349     t=   728650.6
Qu     180285 E=     -388.9995757317 steps=  453 RMS= 0.94417E-03 Markov E=    -405.6997349     t=   728651.8
Qu     180286 E=     -398.5509491676 steps= 1105 RMS= 0.85383E-03 Markov E=    -405.6997349     t=   728655.9
Qu     180287 E=     -398.9549911571 steps=  847 RMS= 0.87838E-03 Markov E=    -405.6997349     t=   728659.0
Qu     180288 E=     -392.0437497656 steps=  754 RMS= 0.93075E-03 Markov E=    -405.6997349     t=   728661.6
Qu     180289 E=     -396.9273120789 steps=  473 RMS= 0.93961E-03 Markov E=    -405.6997349     t=   728663.0
Qu     180290 E=     -390.8013870884 steps=  912 RMS= 0.83721E-03 Markov E=    -405.6997349     t=   728666.3
Qu     180291 E=     -395.8058622520 steps=  447 RMS= 0.65039E-03 Markov E=    -405.6997349     t=   728667.6
Qu     180292 E=     -405.6997323172 steps=  400 RMS= 0.95300E-03 Markov E=    -405.6997349     t=   728668.7
Qu     180293 E=     -405.6997279131 steps=  355 RMS= 0.85646E-03 Markov E=    -405.6997323     t=   728669.6
Qu     180294 E=     -378.7078482322 steps=  792 RMS= 0.94320E-03 Markov E=    -405.6997279     t=   728672.3
Qu     180295 E=     -395.9611056787 steps=  457 RMS= 0.96916E-03 Markov E=    -405.6997279     t=   728673.6
Qu     180296 E=     3321.0296998307 steps= 1034 RMS= 0.73022E-03 Markov E=    -405.6997279     t=   728677.4
Qu     180297 E=     -396.9272519010 steps=  739 RMS= 0.99625E-03 Markov E=    -405.6997279     t=   728680.0
Qu     180298 E=     -402.5157483344 steps=  522 RMS= 0.85060E-03 Markov E=    -405.6997279     t=   728681.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180299  did not converge
Qu     180299 E=   418581.5963958100 steps= 6732 RMS= 0.41674E-01 Markov E=    -405.6997279     t=   728712.9
Qu     180300 E=     -400.7907635604 steps=  480 RMS= 0.75024E-03 Markov E=    -405.6997279     t=   728714.3
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     180301 E=     -399.9578818775 steps=  407 RMS= 0.94217E-03 Markov E=    -405.6997279     t=   728715.5
Qu     180302 E=     -381.0836897663 steps=  866 RMS= 0.91942E-03 Markov E=    -405.6997279     t=   728718.5
Qu     180303 E=     -396.3182478587 steps=  476 RMS= 0.79144E-03 Markov E=    -405.6997279     t=   728719.9
Qu     180304 E=     -405.6997283338 steps=  373 RMS= 0.77856E-03 Markov E=    -405.6997279     t=   728720.9
Qu     180305 E=     -392.5781444971 steps=  606 RMS= 0.87012E-03 Markov E=    -405.6997283     t=   728722.9
Qu     180306 E=     -405.6997065639 steps=  391 RMS= 0.92247E-03 Markov E=    -405.6997283     t=   728723.9
Qu     180307 E=     -399.2129619700 steps= 1274 RMS= 0.94950E-03 Markov E=    -405.6997066     t=   728728.8
Qu     180308 E=     -396.9273332747 steps=  520 RMS= 0.82085E-03 Markov E=    -405.6997066     t=   728730.4
Qu     180309 E=     -374.0939329257 steps=  419 RMS= 0.90152E-03 Markov E=    -405.6997066     t=   728731.6
Qu     180310 E=     -391.1204940872 steps=  442 RMS= 0.99481E-03 Markov E=    -405.6997066     t=   728732.9
Qu     180311 E=     -399.9274165850 steps=  587 RMS= 0.89301E-03 Markov E=    -405.6997066     t=   728734.8
Qu     180312 E=     -394.1725451854 steps=  437 RMS= 0.85439E-03 Markov E=    -405.6997066     t=   728736.0
Qu     180313 E=     -397.1437871996 steps=  609 RMS= 0.78460E-03 Markov E=    -405.6997066     t=   728738.0
Qu     180314 E=     -406.2933057082 steps=  362 RMS= 0.97848E-03 Markov E=    -405.6997066     t=   728739.0
Qu     180315 E=     -398.8473685501 steps= 1133 RMS= 0.67762E-03 Markov E=    -406.2933057     t=   728743.3
Qu     180316 E=     -396.8216443100 steps=  455 RMS= 0.78669E-03 Markov E=    -406.2933057     t=   728744.6
Qu     180317 E=     -396.8445789391 steps=  846 RMS= 0.98605E-03 Markov E=    -406.2933057     t=   728747.6
Qu     180318 E=     -395.2452116632 steps=  550 RMS= 0.89885E-03 Markov E=    -406.2933057     t=   728749.3
Qu     180319 E=     -396.8217220676 steps=  506 RMS= 0.73901E-03 Markov E=    -406.2933057     t=   728750.8
Qu     180320 E=     -396.8216736686 steps=  983 RMS= 0.87137E-03 Markov E=    -406.2933057     t=   728754.4
Qu     180321 E=     -401.0872873040 steps=  486 RMS= 0.99011E-03 Markov E=    -406.2933057     t=   728755.9
Qu     180322 E=     -406.2933157577 steps= 1204 RMS= 0.84192E-03 Markov E=    -406.2933057     t=   728760.4
Qu     180323 E=     -389.7446666364 steps=  634 RMS= 0.70063E-03 Markov E=    -406.2933158     t=   728762.5
Qu     180324 E=     -394.6166532257 steps=  498 RMS= 0.90697E-03 Markov E=    -406.2933158     t=   728764.0
Qu     180325 E=     -403.8535671644 steps=  481 RMS= 0.68503E-03 Markov E=    -406.2933158     t=   728765.4
Qu     180326 E=     -406.2932869948 steps=  388 RMS= 0.99866E-03 Markov E=    -406.2933158     t=   728766.5
Qu     180327 E=     -402.8027481226 steps=  424 RMS= 0.79261E-03 Markov E=    -406.2932870     t=   728767.6
Qu     180328 E=     -392.7790667774 steps=  829 RMS= 0.98511E-03 Markov E=    -406.2932870     t=   728770.6
Qu     180329 E=     -391.9834545300 steps=  609 RMS= 0.82178E-03 Markov E=    -406.2932870     t=   728772.5
Qu     180330 E=     -403.3612832390 steps=  320 RMS= 0.94191E-03 Markov E=    -406.2932870     t=   728773.3
Qu     180331 E=     -397.3228009197 steps=  478 RMS= 0.67628E-03 Markov E=    -406.2932870     t=   728774.7
Qu     180332 E=     -403.3612889266 steps=  590 RMS= 0.79001E-03 Markov E=    -406.2932870     t=   728776.7
Qu     180333 E=     -387.3116825760 steps=  533 RMS= 0.91450E-03 Markov E=    -406.2932870     t=   728778.2
Qu     180334 E=     -392.6431812468 steps=  574 RMS= 0.78630E-03 Markov E=    -406.2932870     t=   728780.0
Qu     180335 E=     -386.0338009222 steps=  728 RMS= 0.74612E-03 Markov E=    -406.2932870     t=   728782.5
Qu     180336 E=     -400.7907701947 steps=  365 RMS= 0.82453E-03 Markov E=    -406.2932870     t=   728783.4
Qu     180337 E=     -394.6163595374 steps=  618 RMS= 0.93358E-03 Markov E=    -406.2932870     t=   728785.4
Qu     180338 E=     -397.3225969309 steps=  345 RMS= 0.92135E-03 Markov E=    -406.2932870     t=   728786.3
Qu     180339 E=     -400.0945987994 steps=  443 RMS= 0.60092E-03 Markov E=    -406.2932870     t=   728787.6
Qu     180340 E=     -393.6157778092 steps=  483 RMS= 0.96824E-03 Markov E=    -406.2932870     t=   728789.0
Qu     180341 E=     -396.8217001769 steps=  394 RMS= 0.72098E-03 Markov E=    -406.2932870     t=   728790.1
Qu     180342 E=     1925.7196303641 steps=  915 RMS= 0.69969E-03 Markov E=    -406.2932870     t=   728793.5
Qu     180343 E=     -391.9833923988 steps=  469 RMS= 0.93052E-03 Markov E=    -406.2932870     t=   728794.8
Qu     180344 E=     -396.8218968334 steps=  841 RMS= 0.68170E-03 Markov E=    -406.2932870     t=   728797.7
Qu     180345 E=     -390.4153011073 steps=  992 RMS= 0.78356E-03 Markov E=    -406.2932870     t=   728801.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180346  did not converge
Qu     180346 E=  1063718.6700529670 steps= 9095 RMS= 0.15660     Markov E=    -406.2932870     t=   728842.8
Qu     180347 E=     -406.2933160296 steps=  452 RMS= 0.85891E-03 Markov E=    -406.2932870     t=   728844.1
Qu     180348 E=     -394.6164558806 steps=  836 RMS= 0.90282E-03 Markov E=    -406.2933160     t=   728847.1
Qu     180349 E=     -383.7246751172 steps=  697 RMS= 0.63648E-03 Markov E=    -406.2933160     t=   728849.4
Qu     180350 E=     2084.9962481734 steps=  845 RMS= 0.69435E-03 Markov E=    -406.2933160     t=   728852.4
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     180351 E=     -396.8216672639 steps=  527 RMS= 0.84936E-03 Markov E=    -406.2933160     t=   728854.0
Qu     180352 E=     -383.2515403824 steps=  632 RMS= 0.75299E-03 Markov E=    -406.2933160     t=   728856.0
Qu     180353 E=     -393.6580066965 steps=  717 RMS= 0.75577E-03 Markov E=    -406.2933160     t=   728858.5
Qu     180354 E=     -392.4041933494 steps=  587 RMS= 0.87549E-03 Markov E=    -406.2933160     t=   728860.4
Qu     180355 E=     -393.4771048676 steps=  635 RMS= 0.81682E-03 Markov E=    -406.2933160     t=   728862.5
Qu     180356 E=     -392.7050419368 steps=  779 RMS= 0.93122E-03 Markov E=    -406.2933160     t=   728865.2
Qu     180357 E=     -406.2932880263 steps=  360 RMS= 0.83481E-03 Markov E=    -406.2933160     t=   728866.2
Qu     180358 E=     -405.6997136677 steps=  391 RMS= 0.81115E-03 Markov E=    -406.2932880     t=   728867.3
Qu     180359 E=     -382.3762210769 steps=  831 RMS= 0.54683E-03 Markov E=    -406.2932880     t=   728870.1
Qu     180360 E=     -406.2932013838 steps=  461 RMS= 0.98920E-03 Markov E=    -406.2932880     t=   728871.4
Qu     180361 E=     -396.8217001749 steps=  455 RMS= 0.71267E-03 Markov E=    -406.2932014     t=   728872.7
Qu     180362 E=     -383.2694058747 steps=  730 RMS= 0.69409E-03 Markov E=    -406.2932014     t=   728875.2
Qu     180363 E=     -383.4808415129 steps=  482 RMS= 0.92228E-03 Markov E=    -406.2932014     t=   728876.6
Qu     180364 E=     -396.8217005985 steps=  407 RMS= 0.80509E-03 Markov E=    -406.2932014     t=   728877.7
Qu     180365 E=     -394.6164637133 steps=  439 RMS= 0.96416E-03 Markov E=    -406.2932014     t=   728879.0
Qu     180366 E=     -387.9520459690 steps=  570 RMS= 0.93802E-03 Markov E=    -406.2932014     t=   728880.7
Qu     180367 E=     -394.6164989699 steps=  812 RMS= 0.78832E-03 Markov E=    -406.2932014     t=   728883.7
Qu     180368 E=     -390.4374638640 steps= 1291 RMS= 0.98699E-03 Markov E=    -406.2932014     t=   728888.6
Qu     180369 E=     -397.1978746885 steps=  522 RMS= 0.77071E-03 Markov E=    -406.2932014     t=   728890.2
Qu     180370 E=     -396.8217125734 steps=  497 RMS= 0.72018E-03 Markov E=    -406.2932014     t=   728891.7
Qu     180371 E=     -387.2600373751 steps=  984 RMS= 0.80837E-03 Markov E=    -406.2932014     t=   728895.4
Qu     180372 E=     -397.3228878540 steps=  575 RMS= 0.95261E-03 Markov E=    -406.2932014     t=   728897.2
Qu     180373 E=     -406.2933057113 steps=  324 RMS= 0.79427E-03 Markov E=    -406.2932014     t=   728898.1
Qu     180374 E=     -397.1989983809 steps=  927 RMS= 0.79635E-03 Markov E=    -406.2933057     t=   728901.5
Qu     180375 E=     -405.6997397627 steps=  602 RMS= 0.92436E-03 Markov E=    -406.2933057     t=   728903.5
Qu     180376 E=     -398.2296251715 steps=  406 RMS= 0.99180E-03 Markov E=    -405.6997398     t=   728904.6
Qu     180377 E=     -383.5830032008 steps=  635 RMS= 0.86265E-03 Markov E=    -405.6997398     t=   728906.6
Qu     180378 E=     -405.6997284265 steps=  708 RMS= 0.96786E-03 Markov E=    -405.6997398     t=   728909.1
Qu     180379 E=     -394.5811501677 steps=  377 RMS= 0.93276E-03 Markov E=    -405.6997284     t=   728910.1
Qu     180380 E=     -399.9580902073 steps=  631 RMS= 0.99893E-03 Markov E=    -405.6997284     t=   728912.2
Qu     180381 E=     -405.6997269996 steps=  328 RMS= 0.91386E-03 Markov E=    -405.6997284     t=   728913.0
Qu     180382 E=     -387.6973165429 steps=  858 RMS= 0.80772E-03 Markov E=    -405.6997270     t=   728916.1
Qu     180383 E=     -404.3672131016 steps=  398 RMS= 0.99674E-03 Markov E=    -405.6997270     t=   728917.2
Qu     180384 E=     -404.3672094095 steps=  352 RMS= 0.93848E-03 Markov E=    -404.3672131     t=   728918.1
Qu     180385 E=     -389.1375764182 steps=  391 RMS= 0.95035E-03 Markov E=    -404.3672094     t=   728919.1
Qu     180386 E=     -404.3671897696 steps=  613 RMS= 0.91938E-03 Markov E=    -404.3672094     t=   728921.2
Qu     180387 E=     -391.3720333943 steps=  503 RMS= 0.86780E-03 Markov E=    -404.3671898     t=   728922.6
Qu     180388 E=     -402.9289267595 steps=  401 RMS= 0.93359E-03 Markov E=    -404.3671898     t=   728923.7
Qu     180389 E=     -403.8467177414 steps=  597 RMS= 0.82400E-03 Markov E=    -404.3671898     t=   728925.7
Qu     180390 E=     -391.1078876213 steps=  798 RMS= 0.78100E-03 Markov E=    -403.8467177     t=   728928.4
Qu     180391 E=     -403.8345195070 steps=  402 RMS= 0.86604E-03 Markov E=    -403.8467177     t=   728929.5
Qu     180392 E=     -406.6323424366 steps=  451 RMS= 0.99626E-03 Markov E=    -403.8345195     t=   728930.8
Qu     180393 E=     -395.3790239059 steps=  517 RMS= 0.96783E-03 Markov E=    -406.6323424     t=   728932.4
Qu     180394 E=     -398.3716174145 steps=  670 RMS= 0.85631E-03 Markov E=    -406.6323424     t=   728934.6
Qu     180395 E=     -399.2981882917 steps=  744 RMS= 0.99952E-03 Markov E=    -406.6323424     t=   728937.1
Qu     180396 E=     -397.2491231593 steps=  633 RMS= 0.69497E-03 Markov E=    -406.6323424     t=   728939.2
Qu     180397 E=     -399.2984510448 steps=  668 RMS= 0.52692E-03 Markov E=    -406.6323424     t=   728941.5
Qu     180398 E=     -407.3483942077 steps=  426 RMS= 0.98616E-03 Markov E=    -406.6323424     t=   728942.7
Qu     180399 E=     -398.2606774940 steps=  482 RMS= 0.90220E-03 Markov E=    -407.3483942     t=   728944.1
Qu     180400 E=     -401.6949285330 steps=  822 RMS= 0.84781E-03 Markov E=    -407.3483942     t=   728947.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  180401  did not converge
Qu     180401 E=  1011031.2324989990 steps=10000 RMS=  1.4096     Markov E=    -407.3483942     t=   728990.9
Qu     180402 E=     -407.3483633522 steps=  395 RMS= 0.86137E-03 Markov E=    -407.3483942     t=   728992.0
Qu     180403 E=     -398.4428715737 steps=  666 RMS= 0.88606E-03 Markov E=    -407.3483634     t=   728994.2
Qu     180404 E=     -394.9872086891 steps=  370 RMS= 0.89638E-03 Markov E=    -407.3483634     t=   728995.1
Qu     180405 E=     -407.3483886244 steps=  293 RMS= 0.93127E-03 Markov E=    -407.3483634     t=   728995.9
Qu     180406 E=     -398.5296371949 steps=  515 RMS= 0.72440E-03 Markov E=    -407.3483886     t=   728997.4
Qu     180407 E=     -398.2902686349 steps=  737 RMS= 0.91933E-03 Markov E=    -407.3483886     t=   728999.8
Qu     180408 E=     -395.9835938896 steps=  520 RMS= 0.92077E-03 Markov E=    -407.3483886     t=   729001.4
Qu     180409 E=     -396.6884659580 steps=  687 RMS= 0.93945E-03 Markov E=    -407.3483886     t=   729003.7
Qu     180410 E=     -398.2606598629 steps=  504 RMS= 0.98962E-03 Markov E=    -407.3483886     t=   729005.2
Qu     180411 E=     -386.5312487062 steps=  797 RMS= 0.89634E-03 Markov E=    -407.3483886     t=   729008.0
Qu     180412 E=     -407.3483922292 steps=  457 RMS= 0.80291E-03 Markov E=    -407.3483886     t=   729009.4
Qu     180413 E=     -407.3483533534 steps=  327 RMS= 0.93851E-03 Markov E=    -407.3483922     t=   729010.2
Qu     180414 E=     -407.3483823650 steps=  485 RMS= 0.80143E-03 Markov E=    -407.3483534     t=   729011.7
Qu     180415 E=     -398.2607195862 steps=  618 RMS= 0.84873E-03 Markov E=    -407.3483824     t=   729013.7
Qu     180416 E=     -384.6922078907 steps=  829 RMS= 0.99120E-03 Markov E=    -407.3483824     t=   729016.6
Qu     180417 E=     3286.8518934453 steps=  715 RMS= 0.96311E-03 Markov E=    -407.3483824     t=   729019.0
Qu     180418 E=     -398.2606801962 steps=  405 RMS= 0.90314E-03 Markov E=    -407.3483824     t=   729020.1
Qu     180419 E=     -389.4957078709 steps=  432 RMS= 0.99267E-03 Markov E=    -407.3483824     t=   729021.3
Qu     180420 E=     -398.1572386282 steps=  383 RMS= 0.95027E-03 Markov E=    -407.3483824     t=   729022.3
Qu     180421 E=     -407.3483980518 steps=  308 RMS= 0.79847E-03 Markov E=    -407.3483824     t=   729023.1
Qu     180422 E=     -404.7547964984 steps=  830 RMS= 0.74072E-03 Markov E=    -407.3483981     t=   729026.1
Qu     180423 E=     -385.7388252064 steps=  585 RMS= 0.86844E-03 Markov E=    -407.3483981     t=   729028.0
Qu     180424 E=     -399.8904655175 steps=  471 RMS= 0.80496E-03 Markov E=    -407.3483981     t=   729029.4
Qu     180425 E=     -398.2608104222 steps=  708 RMS= 0.77711E-03 Markov E=    -407.3483981     t=   729031.8
Qu     180426 E=     -406.1420147103 steps=  390 RMS= 0.97030E-03 Markov E=    -407.3483981     t=   729032.9
Qu     180427 E=     -398.2606979488 steps=  417 RMS= 0.85763E-03 Markov E=    -407.3483981     t=   729034.1
Qu     180428 E=     -398.2606622002 steps=  472 RMS= 0.91216E-03 Markov E=    -407.3483981     t=   729035.4
Qu     180429 E=     -398.2393525951 steps=  612 RMS= 0.96199E-03 Markov E=    -407.3483981     t=   729037.4
Qu     180430 E=     -395.7830333939 steps=  727 RMS= 0.85652E-03 Markov E=    -407.3483981     t=   729039.8
Qu     180431 E=     -398.2683282157 steps=  555 RMS= 0.78075E-03 Markov E=    -407.3483981     t=   729041.5
Qu     180432 E=     -396.6096444924 steps=  378 RMS= 0.92709E-03 Markov E=    -407.3483981     t=   729042.5
Qu     180433 E=     -406.6323394974 steps=  302 RMS= 0.89774E-03 Markov E=    -407.3483981     t=   729043.2
Qu     180434 E=     -401.5057923425 steps=  568 RMS= 0.99492E-03 Markov E=    -406.6323395     t=   729045.1
Qu     180435 E=     -392.4133702531 steps=  510 RMS= 0.91964E-03 Markov E=    -406.6323395     t=   729046.6
Qu     180436 E=     -398.9337416915 steps=  501 RMS= 0.81291E-03 Markov E=    -406.6323395     t=   729048.0
Qu     180437 E=     -398.3769969294 steps=  780 RMS= 0.78556E-03 Markov E=    -406.6323395     t=   729050.7
Qu     180438 E=     -399.0674641675 steps=  453 RMS= 0.98922E-03 Markov E=    -406.6323395     t=   729052.0
Qu     180439 E=     -384.5434268990 steps=  672 RMS= 0.92220E-03 Markov E=    -406.6323395     t=   729054.2
Qu     180440 E=     -398.3717410955 steps=  694 RMS= 0.97221E-03 Markov E=    -406.6323395     t=   729056.5
Qu     180441 E=     -399.2981794062 steps=  558 RMS= 0.97682E-03 Markov E=    -406.6323395     t=   729058.2
Qu     180442 E=     -400.6709428807 steps=  550 RMS= 0.90032E-03 Markov E=    -406.6323395     t=   729059.9
Qu     180443 E=     -385.7902894780 steps=  667 RMS= 0.88393E-03 Markov E=    -406.6323395     t=   729062.2
Qu     180444 E=     -398.3717423112 steps=  497 RMS= 0.88164E-03 Markov E=    -406.6323395     t=   729063.6
Qu     180445 E=     -403.8345254925 steps=  435 RMS= 0.94643E-03 Markov E=    -406.6323395     t=   729064.8
Qu     180446 E=     -406.6323487784 steps=  340 RMS= 0.94080E-03 Markov E=    -406.6323395     t=   729065.7
Qu     180447 E=     -398.3715784438 steps=  443 RMS= 0.96143E-03 Markov E=    -406.6323488     t=   729067.0
Qu     180448 E=     -398.3716955427 steps=  456 RMS= 0.98089E-03 Markov E=    -406.6323488     t=   729068.3
Qu     180449 E=     -406.2577425784 steps=  381 RMS= 0.95070E-03 Markov E=    -406.6323488     t=   729069.3
Qu     180450 E=     -392.3466872931 steps=  753 RMS= 0.79232E-03 Markov E=    -406.6323488     t=   729071.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     180451 E=     -403.8345397686 steps=  442 RMS= 0.81543E-03 Markov E=    -406.6323488     t=   729073.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180452  did not converge
Qu     180452 E=     -399.4733285929 steps=  980 RMS= 0.81806E-01 Markov E=    -406.6323488     t=   729076.8
Qu     180453 E=     -399.2980299609 steps=  465 RMS= 0.95934E-03 Markov E=    -406.6323488     t=   729078.1
Qu     180454 E=     -398.3717243502 steps=  463 RMS= 0.88702E-03 Markov E=    -406.6323488     t=   729079.4
Qu     180455 E=     -398.8346795520 steps=  480 RMS= 0.68240E-03 Markov E=    -406.6323488     t=   729080.8
Qu     180456 E=     -403.8345506440 steps= 1038 RMS= 0.80625E-03 Markov E=    -406.6323488     t=   729084.5
Qu     180457 E=     -393.9914190923 steps=  693 RMS= 0.97248E-03 Markov E=    -406.6323488     t=   729086.8
Qu     180458 E=     -386.3396835976 steps=  471 RMS= 0.79545E-03 Markov E=    -406.6323488     t=   729088.1
Qu     180459 E=     -398.3718542493 steps=  766 RMS= 0.65051E-03 Markov E=    -406.6323488     t=   729090.7
Qu     180460 E=     -403.8345342934 steps=  445 RMS= 0.88772E-03 Markov E=    -406.6323488     t=   729091.9
Qu     180461 E=     -398.3716805387 steps=  415 RMS= 0.82352E-03 Markov E=    -403.8345343     t=   729093.1
Qu     180462 E=     -384.5265360127 steps=  633 RMS= 0.80211E-03 Markov E=    -403.8345343     t=   729095.0
Qu     180463 E=     -399.2984624105 steps=  755 RMS= 0.83758E-03 Markov E=    -403.8345343     t=   729097.6
Qu     180464 E=     -396.2975567666 steps=  638 RMS= 0.85417E-03 Markov E=    -403.8345343     t=   729099.7
Qu     180465 E=     -398.3973895852 steps=  516 RMS= 0.90527E-03 Markov E=    -403.8345343     t=   729101.2
Qu     180466 E=     -398.3717582634 steps=  431 RMS= 0.71223E-03 Markov E=    -398.3973896     t=   729102.4
Qu     180467 E=     -381.0156308881 steps=  692 RMS= 0.67028E-03 Markov E=    -398.3717583     t=   729104.5
Qu     180468 E=     -406.6323475236 steps=  444 RMS= 0.94094E-03 Markov E=    -398.3717583     t=   729105.8
Qu     180469 E=     -389.9047957104 steps=  754 RMS= 0.99692E-03 Markov E=    -406.6323475     t=   729108.3
Qu     180470 E=     -403.8344886881 steps=  365 RMS= 0.91337E-03 Markov E=    -406.6323475     t=   729109.3
Qu     180471 E=     -403.8345339275 steps=  379 RMS= 0.94337E-03 Markov E=    -406.6323475     t=   729110.3
Qu     180472 E=     -398.3717172518 steps=  572 RMS= 0.92181E-03 Markov E=    -406.6323475     t=   729112.1
Qu     180473 E=     -406.6323492173 steps=  389 RMS= 0.84949E-03 Markov E=    -406.6323475     t=   729113.2
Qu     180474 E=     -394.0394542592 steps=  440 RMS= 0.69616E-03 Markov E=    -406.6323492     t=   729114.4
Qu     180475 E=     -395.1196287498 steps=  484 RMS= 0.97154E-03 Markov E=    -406.6323492     t=   729115.8
Qu     180476 E=     -382.0026358456 steps=  674 RMS= 0.92196E-03 Markov E=    -406.6323492     t=   729118.0
Qu     180477 E=     -406.6323044880 steps=  326 RMS= 0.85335E-03 Markov E=    -406.6323492     t=   729118.8
Qu     180478 E=     -405.4544880911 steps=  773 RMS= 0.79285E-03 Markov E=    -406.6323045     t=   729121.5
Qu     180479 E=     -403.0270189050 steps=  395 RMS= 0.95526E-03 Markov E=    -405.4544881     t=   729122.6
Qu     180480 E=     -399.5268787926 steps=  611 RMS= 0.54245E-03 Markov E=    -405.4544881     t=   729124.5
Qu     180481 E=     -398.2126723830 steps=  931 RMS= 0.78126E-03 Markov E=    -405.4544881     t=   729127.9
Qu     180482 E=     -399.5268205555 steps=  725 RMS= 0.96179E-03 Markov E=    -405.4544881     t=   729130.3
Qu     180483 E=     -398.7381409724 steps=  894 RMS= 0.93169E-03 Markov E=    -405.4544881     t=   729133.4
Qu     180484 E=     -405.4545003655 steps=  356 RMS= 0.83029E-03 Markov E=    -405.4544881     t=   729134.3
Qu     180485 E=     -376.6871798081 steps= 1061 RMS= 0.81833E-03 Markov E=    -405.4545004     t=   729138.2
Qu     180486 E=     -386.7807381214 steps=  692 RMS= 0.96683E-03 Markov E=    -405.4545004     t=   729140.5
Qu     180487 E=     -401.7986706888 steps=  401 RMS= 0.99508E-03 Markov E=    -405.4545004     t=   729141.6
Qu     180488 E=     -399.4207733479 steps=  430 RMS= 0.86357E-03 Markov E=    -405.4545004     t=   729142.7
Qu     180489 E=     -398.9336624132 steps=  468 RMS= 0.88704E-03 Markov E=    -405.4545004     t=   729144.1
Qu     180490 E=     -399.8403142358 steps=  383 RMS= 0.83441E-03 Markov E=    -405.4545004     t=   729145.1
Qu     180491 E=     -406.6323265461 steps=  357 RMS= 0.91824E-03 Markov E=    -405.4545004     t=   729146.0
Qu     180492 E=     3291.3966727806 steps=  743 RMS= 0.96090E-03 Markov E=    -406.6323265     t=   729148.6
Qu     180493 E=     -397.9019382294 steps=  702 RMS= 0.62990E-03 Markov E=    -406.6323265     t=   729151.0
Qu     180494 E=     -406.6323372992 steps=  403 RMS= 0.94391E-03 Markov E=    -406.6323265     t=   729152.1
Qu     180495 E=     -406.6323295617 steps=  396 RMS= 0.91506E-03 Markov E=    -406.6323373     t=   729153.2
Qu     180496 E=     -397.9392390413 steps=  394 RMS= 0.88451E-03 Markov E=    -406.6323296     t=   729154.2
Qu     180497 E=     -406.6323449789 steps=  427 RMS= 0.70299E-03 Markov E=    -406.6323296     t=   729155.4
Qu     180498 E=     -398.3857715388 steps=  731 RMS= 0.90305E-03 Markov E=    -406.6323450     t=   729157.9
Qu     180499 E=     -406.6323015553 steps=  348 RMS= 0.97598E-03 Markov E=    -406.6323450     t=   729158.8
Qu     180500 E=     -406.6323519123 steps=  409 RMS= 0.92895E-03 Markov E=    -406.6323016     t=   729159.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     180501 E=     -403.8345384149 steps=  505 RMS= 0.91861E-03 Markov E=    -406.6323519     t=   729161.5
Qu     180502 E=     -395.9795809999 steps=  532 RMS= 0.80146E-03 Markov E=    -406.6323519     t=   729163.1
Qu     180503 E=     -389.9044079973 steps=  662 RMS= 0.82972E-03 Markov E=    -406.6323519     t=   729165.2
Qu     180504 E=     -407.3483681549 steps=  415 RMS= 0.97975E-03 Markov E=    -406.6323519     t=   729166.3
Qu     180505 E=     -398.7048214733 steps=  311 RMS= 0.95877E-03 Markov E=    -407.3483682     t=   729167.1
Qu     180506 E=     -404.7301329880 steps=  829 RMS= 0.92446E-03 Markov E=    -407.3483682     t=   729170.1
Qu     180507 E=     -382.3602162453 steps=  522 RMS= 0.80965E-03 Markov E=    -407.3483682     t=   729171.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180508  did not converge
Qu     180508 E=   969201.0989110455 steps= 3658 RMS= 0.21878E-01 Markov E=    -407.3483682     t=   729187.8
Qu     180509 E=     -407.3483720893 steps=  292 RMS= 0.98905E-03 Markov E=    -407.3483682     t=   729188.5
Qu     180510 E=     -398.2607096838 steps=  559 RMS= 0.96303E-03 Markov E=    -407.3483721     t=   729190.2
Qu     180511 E=     -398.2393498991 steps=  451 RMS= 0.69943E-03 Markov E=    -407.3483721     t=   729191.5
Qu     180512 E=     -407.0803180153 steps=  924 RMS= 0.79313E-03 Markov E=    -407.3483721     t=   729194.9
Qu     180513 E=     -407.3483956087 steps=  427 RMS= 0.66322E-03 Markov E=    -407.3483721     t=   729196.1
Qu     180514 E=     -397.5340175824 steps=  370 RMS= 0.88777E-03 Markov E=    -407.3483956     t=   729197.0
Qu     180515 E=     -404.2343530469 steps=  497 RMS= 0.91143E-03 Markov E=    -407.3483956     t=   729198.5
Qu     180516 E=     -393.3967040699 steps=  407 RMS= 0.92083E-03 Markov E=    -407.3483956     t=   729199.6
Qu     180517 E=     -393.3286989626 steps=  679 RMS= 0.67325E-03 Markov E=    -407.3483956     t=   729201.8
Qu     180518 E=     -387.8331803067 steps=  835 RMS= 0.95213E-03 Markov E=    -407.3483956     t=   729204.6
Qu     180519 E=     -405.4222675471 steps=  357 RMS= 0.84740E-03 Markov E=    -407.3483956     t=   729205.5
Qu     180520 E=     -398.2607325125 steps=  533 RMS= 0.96498E-03 Markov E=    -407.3483956     t=   729207.1
Qu     180521 E=     -407.3483923173 steps=  593 RMS= 0.81440E-03 Markov E=    -407.3483956     t=   729209.0
Qu     180522 E=     -407.3484026246 steps=  515 RMS= 0.86086E-03 Markov E=    -407.3483923     t=   729210.6
Qu     180523 E=     -407.3483692006 steps=  310 RMS= 0.99103E-03 Markov E=    -407.3484026     t=   729211.4
Qu     180524 E=     -382.9780842851 steps=  708 RMS= 0.95578E-03 Markov E=    -407.3483692     t=   729213.8
Qu     180525 E=     -394.7348587264 steps=  407 RMS= 0.82311E-03 Markov E=    -407.3483692     t=   729214.9
Qu     180526 E=     -391.2598406671 steps=  576 RMS= 0.83086E-03 Markov E=    -407.3483692     t=   729216.8
Qu     180527 E=     -398.2607030572 steps=  408 RMS= 0.98078E-03 Markov E=    -407.3483692     t=   729217.9
Qu     180528 E=     -398.2606930161 steps=  523 RMS= 0.87784E-03 Markov E=    -407.3483692     t=   729219.5
Qu     180529 E=     -407.3483888438 steps=  351 RMS= 0.90269E-03 Markov E=    -407.3483692     t=   729220.4
Qu     180530 E=     -403.4266706579 steps=  583 RMS= 0.96278E-03 Markov E=    -407.3483888     t=   729222.2
Qu     180531 E=     -398.2607095922 steps=  461 RMS= 0.95518E-03 Markov E=    -407.3483888     t=   729223.6
Qu     180532 E=     -407.3483935788 steps=  325 RMS= 0.88448E-03 Markov E=    -407.3483888     t=   729224.4
Qu     180533 E=     -406.4827374170 steps=  473 RMS= 0.97995E-03 Markov E=    -407.3483936     t=   729225.8
Qu     180534 E=     -395.5170065485 steps=  506 RMS= 0.87128E-03 Markov E=    -406.4827374     t=   729227.3
Qu     180535 E=     -404.1403203314 steps=  376 RMS= 0.80751E-03 Markov E=    -406.4827374     t=   729228.3
Qu     180536 E=     -384.0059673551 steps=  909 RMS= 0.58540E-03 Markov E=    -404.1403203     t=   729231.4
Qu     180537 E=     -393.5709019951 steps=  889 RMS= 0.88108E-03 Markov E=    -404.1403203     t=   729234.7
Qu     180538 E=     -400.0514082688 steps=  686 RMS= 0.80343E-03 Markov E=    -404.1403203     t=   729237.0
Qu     180539 E=     -386.2100794442 steps=  642 RMS= 0.89688E-03 Markov E=    -404.1403203     t=   729239.1
Qu     180540 E=     -391.6304180156 steps=  739 RMS= 0.93503E-03 Markov E=    -404.1403203     t=   729241.6
Qu     180541 E=     -399.4823497225 steps=  453 RMS= 0.69982E-03 Markov E=    -404.1403203     t=   729242.9
Qu     180542 E=     -384.9130028295 steps=  485 RMS= 0.91163E-03 Markov E=    -404.1403203     t=   729244.3
Qu     180543 E=     -404.1403298998 steps=  382 RMS= 0.63370E-03 Markov E=    -404.1403203     t=   729245.4
Qu     180544 E=     -393.6695780127 steps=  953 RMS= 0.83756E-03 Markov E=    -404.1403299     t=   729248.8
Qu     180545 E=     2788.2873024009 steps= 1182 RMS= 0.73616E-03 Markov E=    -404.1403299     t=   729253.1
Qu     180546 E=     -399.4823586438 steps=  452 RMS= 0.60798E-03 Markov E=    -404.1403299     t=   729254.5
Qu     180547 E=     -404.1416424348 steps=  877 RMS= 0.82126E-03 Markov E=    -404.1403299     t=   729257.5
Qu     180548 E=     -394.5142811961 steps=  610 RMS= 0.94896E-03 Markov E=    -404.1416424     t=   729259.5
Qu     180549 E=     -404.1403198832 steps=  323 RMS= 0.68210E-03 Markov E=    -404.1416424     t=   729260.3
Qu     180550 E=     -394.2437410761 steps=  836 RMS= 0.87763E-03 Markov E=    -404.1403199     t=   729263.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     180551 E=     -404.1848268469 steps=  828 RMS= 0.72764E-03 Markov E=    -404.1403199     t=   729266.2
Qu     180552 E=     -399.8948672534 steps=  406 RMS= 0.86616E-03 Markov E=    -404.1848268     t=   729267.3
Qu     180553 E=     -404.1404197232 steps=  899 RMS= 0.93855E-03 Markov E=    -404.1848268     t=   729270.5
Qu     180554 E=     -393.5707763744 steps=  410 RMS= 0.89899E-03 Markov E=    -404.1404197     t=   729271.7
Qu     180555 E=     -393.5708933456 steps=  525 RMS= 0.96650E-03 Markov E=    -404.1404197     t=   729273.3
Qu     180556 E=     -404.1403071970 steps=  330 RMS= 0.93197E-03 Markov E=    -404.1404197     t=   729274.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180557  did not converge
Qu     180557 E=     -404.1460299043 steps=  985 RMS= 0.16047E-01 Markov E=    -404.1403072     t=   729277.8
Qu     180558 E=     -404.1403144768 steps=  347 RMS= 0.94328E-03 Markov E=    -404.1460299     t=   729278.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180559  did not converge
Qu     180559 E=   407366.9583520095 steps= 4946 RMS= 0.49441E-01 Markov E=    -404.1403145     t=   729300.6
Qu     180560 E=     -404.1403263795 steps=  611 RMS= 0.95832E-03 Markov E=    -404.1403145     t=   729302.6
Qu     180561 E=     -389.1817632342 steps=  522 RMS= 0.78657E-03 Markov E=    -404.1403264     t=   729304.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180562  did not converge
Qu     180562 E=     -392.1909298317 steps=  988 RMS= 0.22082     Markov E=    -404.1403264     t=   729307.9
Qu     180563 E=     -399.8948719906 steps=  492 RMS= 0.93177E-03 Markov E=    -404.1403264     t=   729309.3
Qu     180564 E=     -404.1403316039 steps=  807 RMS= 0.96672E-03 Markov E=    -404.1403264     t=   729312.1
Qu     180565 E=     -405.0068715899 steps=  971 RMS= 0.92900E-03 Markov E=    -404.1403316     t=   729315.7
Qu     180566 E=     -405.0068619776 steps=  489 RMS= 0.90272E-03 Markov E=    -405.0068716     t=   729317.2
Qu     180567 E=     -388.2744019970 steps=  844 RMS= 0.92144E-03 Markov E=    -405.0068620     t=   729320.1
Qu     180568 E=     -405.0068457365 steps=  335 RMS= 0.91252E-03 Markov E=    -405.0068620     t=   729321.0
Qu     180569 E=     -394.5142886642 steps=  506 RMS= 0.94753E-03 Markov E=    -405.0068457     t=   729322.5
Qu     180570 E=     -405.2338157908 steps=  746 RMS= 0.75332E-03 Markov E=    -405.0068457     t=   729325.0
Qu     180571 E=     -401.2910220203 steps=  392 RMS= 0.98968E-03 Markov E=    -405.2338158     t=   729326.1
Qu     180572 E=     -405.0068675234 steps=  842 RMS= 0.60814E-03 Markov E=    -405.2338158     t=   729329.1
Qu     180573 E=     -404.5867030472 steps=  324 RMS= 0.96801E-03 Markov E=    -405.0068675     t=   729329.9
Qu     180574 E=     -388.2744027462 steps=  702 RMS= 0.88792E-03 Markov E=    -405.0068675     t=   729332.2
Qu     180575 E=     -400.8005514092 steps=  349 RMS= 0.70419E-03 Markov E=    -405.0068675     t=   729333.1
Qu     180576 E=     -405.0068483747 steps=  317 RMS= 0.92682E-03 Markov E=    -405.0068675     t=   729333.9
Qu     180577 E=     -400.0514088458 steps=  711 RMS= 0.91280E-03 Markov E=    -405.0068484     t=   729336.3
Qu     180578 E=     -381.7141264578 steps=  462 RMS= 0.86107E-03 Markov E=    -405.0068484     t=   729337.6
Qu     180579 E=     -394.5142660358 steps=  460 RMS= 0.73848E-03 Markov E=    -405.0068484     t=   729339.0
Qu     180580 E=     -397.4667152983 steps=  438 RMS= 0.84730E-03 Markov E=    -405.0068484     t=   729340.2
Qu     180581 E=     -405.0068660837 steps=  898 RMS= 0.88623E-03 Markov E=    -405.0068484     t=   729343.4
Qu     180582 E=     -400.0514309145 steps=  626 RMS= 0.71769E-03 Markov E=    -405.0068661     t=   729345.4
Qu     180583 E=     -400.0514234101 steps=  622 RMS= 0.88672E-03 Markov E=    -405.0068661     t=   729347.4
Qu     180584 E=     -405.0068458652 steps=  339 RMS= 0.93016E-03 Markov E=    -405.0068661     t=   729348.3
Qu     180585 E=     -405.0068541552 steps=  303 RMS= 0.91110E-03 Markov E=    -405.0068459     t=   729349.1
Qu     180586 E=     -392.5581345411 steps=  555 RMS= 0.98120E-03 Markov E=    -405.0068542     t=   729350.8
Qu     180587 E=     -396.5301709329 steps=  403 RMS= 0.82015E-03 Markov E=    -405.0068542     t=   729351.9
Qu     180588 E=     -405.0068628904 steps=  353 RMS= 0.74802E-03 Markov E=    -405.0068542     t=   729352.8
Qu     180589 E=     -404.7720650883 steps=  355 RMS= 0.90599E-03 Markov E=    -405.0068629     t=   729353.8
Qu     180590 E=     -384.4062012097 steps=  865 RMS= 0.94612E-03 Markov E=    -404.7720651     t=   729356.8
Qu     180591 E=     -406.1101517615 steps=  423 RMS= 0.96465E-03 Markov E=    -404.7720651     t=   729358.0
Qu     180592 E=     -383.9640696081 steps=  781 RMS= 0.74933E-03 Markov E=    -406.1101518     t=   729360.7
Qu     180593 E=     -393.1748236734 steps=  926 RMS= 0.94336E-03 Markov E=    -406.1101518     t=   729363.9
Qu     180594 E=     -393.7651455240 steps=  419 RMS= 0.98389E-03 Markov E=    -406.1101518     t=   729365.1
Qu     180595 E=     -406.1101513564 steps=  375 RMS= 0.93911E-03 Markov E=    -406.1101518     t=   729366.1
Qu     180596 E=     -400.2053783787 steps=  614 RMS= 0.85179E-03 Markov E=    -406.1101514     t=   729368.0
Qu     180597 E=     -396.8990967490 steps=  685 RMS= 0.78906E-03 Markov E=    -406.1101514     t=   729370.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180598  did not converge
Qu     180598 E=   405172.5874767196 steps= 9780 RMS= 0.43472E-02 Markov E=    -406.1101514     t=   729412.9
Qu     180599 E=     -392.9816888715 steps=  567 RMS= 0.75939E-03 Markov E=    -406.1101514     t=   729414.7
Qu     180600 E=     -404.4007572921 steps=  841 RMS= 0.72291E-03 Markov E=    -406.1101514     t=   729417.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     180601 E=     -406.1100665002 steps=  312 RMS= 0.94425E-03 Markov E=    -406.1101514     t=   729418.4
Qu     180602 E=     -396.8991017854 steps=  491 RMS= 0.98487E-03 Markov E=    -406.1100665     t=   729419.9
Qu     180603 E=     -384.2603106204 steps= 1001 RMS= 0.83125E-03 Markov E=    -406.1100665     t=   729423.4
Qu     180604 E=     -396.1728938638 steps=  388 RMS= 0.86348E-03 Markov E=    -406.1100665     t=   729424.4
Qu     180605 E=     -396.9024650408 steps=  527 RMS= 0.94550E-03 Markov E=    -406.1100665     t=   729426.0
Qu     180606 E=     -401.4979452304 steps=  378 RMS= 0.94344E-03 Markov E=    -406.1100665     t=   729427.0
Qu     180607 E=     -393.0940414435 steps=  426 RMS= 0.88999E-03 Markov E=    -406.1100665     t=   729428.2
Qu     180608 E=     -406.1102019171 steps=  597 RMS= 0.96719E-03 Markov E=    -406.1100665     t=   729430.1
Qu     180609 E=     -392.6580487750 steps=  438 RMS= 0.87349E-03 Markov E=    -406.1102019     t=   729431.3
Qu     180610 E=     -392.3772170179 steps=  904 RMS= 0.95939E-03 Markov E=    -406.1102019     t=   729434.6
Qu     180611 E=     -406.1101509317 steps=  388 RMS= 0.93892E-03 Markov E=    -406.1102019     t=   729435.6
Qu     180612 E=     -406.1101492396 steps=  358 RMS= 0.82122E-03 Markov E=    -406.1101509     t=   729436.5
Qu     180613 E=     -399.2602201584 steps=  900 RMS= 0.91049E-03 Markov E=    -406.1101492     t=   729439.8
Qu     180614 E=     -387.6911044254 steps=  572 RMS= 0.99790E-03 Markov E=    -406.1101492     t=   729441.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180615  did not converge
Qu     180615 E=   971905.3885890908 steps= 8670 RMS= 0.40602E-01 Markov E=    -406.1101492     t=   729480.1
Qu     180616 E=     -399.1322860436 steps=  580 RMS= 0.83995E-03 Markov E=    -406.1101492     t=   729481.9
Qu     180617 E=     -400.0296276622 steps=  480 RMS= 0.89253E-03 Markov E=    -406.1101492     t=   729483.2
Qu     180618 E=     -406.1101665150 steps=  528 RMS= 0.63329E-03 Markov E=    -406.1101492     t=   729484.9
Qu     180619 E=     -406.1101306927 steps=  345 RMS= 0.99805E-03 Markov E=    -406.1101665     t=   729485.8
Qu     180620 E=     -380.4084520323 steps=  485 RMS= 0.94062E-03 Markov E=    -406.1101307     t=   729487.2
Qu     180621 E=     -406.1101629216 steps=  379 RMS= 0.56450E-03 Markov E=    -406.1101307     t=   729488.2
Qu     180622 E=     -396.8991558741 steps=  396 RMS= 0.92530E-03 Markov E=    -406.1101629     t=   729489.3
Qu     180623 E=     -406.1101500639 steps=  386 RMS= 0.97332E-03 Markov E=    -406.1101629     t=   729490.3
Qu     180624 E=     -399.1322297835 steps=  422 RMS= 0.91885E-03 Markov E=    -406.1101501     t=   729491.5
Qu     180625 E=     -406.1101587725 steps=  470 RMS= 0.95681E-03 Markov E=    -406.1101501     t=   729492.8
Qu     180626 E=     -406.1101083434 steps=  415 RMS= 0.91396E-03 Markov E=    -406.1101588     t=   729494.0
Qu     180627 E=     -406.1101643015 steps=  494 RMS= 0.94271E-03 Markov E=    -406.1101083     t=   729495.4
Qu     180628 E=     -396.9678351808 steps=  450 RMS= 0.93732E-03 Markov E=    -406.1101643     t=   729496.7
Qu     180629 E=     -406.1339604102 steps=  770 RMS= 0.99983E-03 Markov E=    -406.1101643     t=   729499.4
Qu     180630 E=     -406.1101630117 steps=  578 RMS= 0.97670E-03 Markov E=    -406.1339604     t=   729501.3
Qu     180631 E=     -406.1101558591 steps=  371 RMS= 0.90454E-03 Markov E=    -406.1101630     t=   729502.2
Qu     180632 E=     -397.3371676286 steps=  663 RMS= 0.91730E-03 Markov E=    -406.1101559     t=   729504.5
Qu     180633 E=     -381.1327725971 steps=  748 RMS= 0.80980E-03 Markov E=    -406.1101559     t=   729507.1
Qu     180634 E=     -393.0346386829 steps=  659 RMS= 0.98568E-03 Markov E=    -406.1101559     t=   729509.3
Qu     180635 E=     -406.1101581675 steps=  481 RMS= 0.93575E-03 Markov E=    -406.1101559     t=   729510.8
Qu     180636 E=     -406.1101586808 steps=  542 RMS= 0.85445E-03 Markov E=    -406.1101582     t=   729512.5
Qu     180637 E=     -399.1322161855 steps=  539 RMS= 0.94387E-03 Markov E=    -406.1101587     t=   729514.2
Qu     180638 E=     -404.7720357673 steps=  345 RMS= 0.86132E-03 Markov E=    -406.1101587     t=   729515.1
Qu     180639 E=     -399.2624598445 steps=  572 RMS= 0.81632E-03 Markov E=    -406.1101587     t=   729516.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180640  did not converge
Qu     180640 E=   971344.9742782565 steps= 7314 RMS= 0.13580E-01 Markov E=    -406.1101587     t=   729549.6
Qu     180641 E=     -403.8169382429 steps=  369 RMS= 0.81825E-03 Markov E=    -406.1101587     t=   729550.6
Qu     180642 E=     -399.2956191833 steps=  983 RMS= 0.39162E-03 Markov E=    -406.1101587     t=   729554.3
Qu     180643 E=     -406.1101280389 steps=  333 RMS= 0.95805E-03 Markov E=    -406.1101587     t=   729555.1
Qu     180644 E=     -404.6448070641 steps=  621 RMS= 0.86233E-03 Markov E=    -406.1101280     t=   729557.2
Qu     180645 E=     -394.0459676455 steps=  675 RMS= 0.92670E-03 Markov E=    -404.6448071     t=   729559.5
Qu     180646 E=     -395.4802442303 steps=  505 RMS= 0.96373E-03 Markov E=    -404.6448071     t=   729561.0
Qu     180647 E=     -404.7075435622 steps=  563 RMS= 0.75118E-03 Markov E=    -404.6448071     t=   729562.8
Qu     180648 E=     -404.7075403925 steps=  393 RMS= 0.93707E-03 Markov E=    -404.7075436     t=   729563.9
Qu     180649 E=     -404.7075489941 steps=  467 RMS= 0.79665E-03 Markov E=    -404.7075404     t=   729565.2
Qu     180650 E=     -397.4903426817 steps=  865 RMS= 0.79509E-03 Markov E=    -404.7075490     t=   729568.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     180651 E=     -404.7075248033 steps=  404 RMS= 0.91350E-03 Markov E=    -404.7075490     t=   729569.4
Qu     180652 E=     -388.4364176213 steps=  558 RMS= 0.89411E-03 Markov E=    -404.7075248     t=   729571.1
Qu     180653 E=     -387.3767228754 steps=  481 RMS= 0.85994E-03 Markov E=    -404.7075248     t=   729572.5
Qu     180654 E=     -406.1101619677 steps=  504 RMS= 0.71450E-03 Markov E=    -404.7075248     t=   729574.1
Qu     180655 E=     -397.3372013876 steps=  539 RMS= 0.98456E-03 Markov E=    -406.1101620     t=   729575.7
Qu     180656 E=     -396.8991503270 steps=  636 RMS= 0.92636E-03 Markov E=    -406.1101620     t=   729577.8
WARNING - Quench  180657  did not converge
Qu     180657 E=  1006094.4721399030 steps=10000 RMS=  1.0592     Markov E=    -406.1101620     t=   729622.4
Qu     180658 E=     -396.8991703583 steps=  595 RMS= 0.84745E-03 Markov E=    -406.1101620     t=   729624.3
Qu     180659 E=     -397.3372101643 steps=  648 RMS= 0.91490E-03 Markov E=    -406.1101620     t=   729626.5
Qu     180660 E=     -406.1101470014 steps=  479 RMS= 0.74234E-03 Markov E=    -406.1101620     t=   729627.9
Qu     180661 E=     -388.3360468559 steps=  563 RMS= 0.98117E-03 Markov E=    -406.1101470     t=   729629.7
Qu     180662 E=     -396.9074422063 steps=  707 RMS= 0.96671E-03 Markov E=    -406.1101470     t=   729632.1
Qu     180663 E=     -406.1101223134 steps=  511 RMS= 0.92367E-03 Markov E=    -406.1101470     t=   729633.6
Qu     180664 E=     -399.1322827877 steps=  402 RMS= 0.98040E-03 Markov E=    -406.1101223     t=   729634.7
Qu     180665 E=     -406.4465793537 steps=  389 RMS= 0.89650E-03 Markov E=    -406.1101223     t=   729635.8
Qu     180666 E=     -406.4465433186 steps=  351 RMS= 0.94028E-03 Markov E=    -406.4465794     t=   729636.7
Qu     180667 E=     -395.2594980152 steps=  626 RMS= 0.85823E-03 Markov E=    -406.4465433     t=   729638.7
Qu     180668 E=     -398.8571961132 steps=  600 RMS= 0.85122E-03 Markov E=    -406.4465433     t=   729640.6
Qu     180669 E=     -404.4379221864 steps=  374 RMS= 0.95995E-03 Markov E=    -406.4465433     t=   729641.7
Qu     180670 E=     -398.7018232956 steps=  869 RMS= 0.71918E-03 Markov E=    -404.4379222     t=   729644.8
Qu     180671 E=     -403.5356236172 steps=  316 RMS= 0.73901E-03 Markov E=    -404.4379222     t=   729645.6
Qu     180672 E=     -392.6610747288 steps=  443 RMS= 0.93079E-03 Markov E=    -403.5356236     t=   729646.8
Qu     180673 E=     -403.5356293379 steps=  382 RMS= 0.98624E-03 Markov E=    -403.5356236     t=   729647.9
Qu     180674 E=     -403.5356314377 steps=  506 RMS= 0.74717E-03 Markov E=    -403.5356293     t=   729649.4
Qu     180675 E=     -403.5356372726 steps=  585 RMS= 0.78664E-03 Markov E=    -403.5356314     t=   729651.3
Qu     180676 E=     -398.8998279291 steps=  549 RMS= 0.97454E-03 Markov E=    -403.5356373     t=   729653.0
Qu     180677 E=     -400.5598402750 steps=  709 RMS= 0.87922E-03 Markov E=    -403.5356373     t=   729655.4
Qu     180678 E=     -403.5356271661 steps=  422 RMS= 0.83663E-03 Markov E=    -403.5356373     t=   729656.6
Qu     180679 E=     -398.8992683195 steps=  429 RMS= 0.97066E-03 Markov E=    -403.5356272     t=   729657.8
Qu     180680 E=     -403.5356394281 steps=  389 RMS= 0.93466E-03 Markov E=    -403.5356272     t=   729658.9
Qu     180681 E=     -398.8992905700 steps=  616 RMS= 0.72625E-03 Markov E=    -403.5356394     t=   729660.9
Qu     180682 E=     -397.4667341561 steps=  434 RMS= 0.95096E-03 Markov E=    -403.5356394     t=   729662.2
Qu     180683 E=     -398.8992752774 steps=  685 RMS= 0.97839E-03 Markov E=    -403.5356394     t=   729664.5
Qu     180684 E=     -390.3042915301 steps=  531 RMS= 0.89811E-03 Markov E=    -403.5356394     t=   729666.2
Qu     180685 E=     -398.7018323501 steps=  703 RMS= 0.73491E-03 Markov E=    -403.5356394     t=   729668.7
Qu     180686 E=     -391.4520003416 steps=  486 RMS= 0.83782E-03 Markov E=    -403.5356394     t=   729670.1
Qu     180687 E=     -402.0099937103 steps=  339 RMS= 0.91099E-03 Markov E=    -403.5356394     t=   729671.0
Qu     180688 E=     -402.0099776180 steps=  291 RMS= 0.84876E-03 Markov E=    -402.0099937     t=   729671.8
Qu     180689 E=     -402.0100004673 steps=  285 RMS= 0.78460E-03 Markov E=    -402.0099776     t=   729672.5
Qu     180690 E=     -384.8980252767 steps=  456 RMS= 0.84317E-03 Markov E=    -402.0100005     t=   729673.8
Qu     180691 E=     -387.3290750605 steps=  862 RMS= 0.87164E-03 Markov E=    -402.0100005     t=   729676.9
Qu     180692 E=     -391.1342776943 steps=  659 RMS= 0.94515E-03 Markov E=    -402.0100005     t=   729679.1
Qu     180693 E=     -399.5178229651 steps=  797 RMS= 0.57670E-03 Markov E=    -402.0100005     t=   729682.0
Qu     180694 E=     -401.7687774371 steps=  346 RMS= 0.98461E-03 Markov E=    -399.5178230     t=   729682.9
Qu     180695 E=     -394.0456428117 steps=  731 RMS= 0.87875E-03 Markov E=    -401.7687774     t=   729685.4
Qu     180696 E=     -401.7688000744 steps=  333 RMS= 0.91548E-03 Markov E=    -401.7687774     t=   729686.2
Qu     180697 E=     -397.7381735460 steps=  613 RMS= 0.94297E-03 Markov E=    -401.7688001     t=   729688.2
Qu     180698 E=     -388.3610225116 steps=  559 RMS= 0.91786E-03 Markov E=    -401.7688001     t=   729690.0
Qu     180699 E=     -381.9819658531 steps=  594 RMS= 0.81602E-03 Markov E=    -401.7688001     t=   729691.8
Qu     180700 E=     -381.0265260333 steps=  715 RMS= 0.98875E-03 Markov E=    -401.7688001     t=   729694.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     180701 E=     -381.0841685017 steps=  685 RMS= 0.61380E-03 Markov E=    -401.7688001     t=   729697.0
Qu     180702 E=     -400.5082120736 steps=  677 RMS= 0.72313E-03 Markov E=    -401.7688001     t=   729699.7
Qu     180703 E=     -400.5348525547 steps=  809 RMS= 0.90876E-03 Markov E=    -401.7688001     t=   729703.0
Qu     180704 E=     -397.0629952792 steps=  463 RMS= 0.76523E-03 Markov E=    -400.5348526     t=   729704.5
Qu     180705 E=     -379.6951338973 steps=  551 RMS= 0.93595E-03 Markov E=    -400.5348526     t=   729706.4
Qu     180706 E=     -400.5082019746 steps=  363 RMS= 0.77051E-03 Markov E=    -400.5348526     t=   729707.5
Qu     180707 E=     -400.5437620432 steps=  545 RMS= 0.93541E-03 Markov E=    -400.5082020     t=   729709.4
Qu     180708 E=     -391.5078337194 steps=  532 RMS= 0.96942E-03 Markov E=    -400.5437620     t=   729711.3
Qu     180709 E=     -404.1001790800 steps=  744 RMS= 0.85653E-03 Markov E=    -400.5437620     t=   729714.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180710  did not converge
Qu     180710 E=     -388.3298135846 steps=  981 RMS= 0.92950E-02 Markov E=    -404.1001791     t=   729718.7
Qu     180711 E=     -387.2772730421 steps= 1285 RMS= 0.97989E-03 Markov E=    -404.1001791     t=   729724.8
Qu     180712 E=     -404.1001713188 steps=  431 RMS= 0.91981E-03 Markov E=    -404.1001791     t=   729726.1
Qu     180713 E=     -406.1100646983 steps=  566 RMS= 0.89111E-03 Markov E=    -404.1001713     t=   729728.2
Qu     180714 E=     -395.8201076842 steps=  756 RMS= 0.82550E-03 Markov E=    -406.1100647     t=   729731.3
Qu     180715 E=     -406.1101718947 steps= 1131 RMS= 0.91824E-03 Markov E=    -406.1100647     t=   729736.4
Qu     180716 E=     -396.9678497567 steps=  558 RMS= 0.86030E-03 Markov E=    -406.1101719     t=   729738.4
Qu     180717 E=     -388.0226755229 steps=  753 RMS= 0.86626E-03 Markov E=    -406.1101719     t=   729741.4
Qu     180718 E=     -384.7761640230 steps=  673 RMS= 0.97169E-03 Markov E=    -406.1101719     t=   729744.1
Qu     180719 E=     -399.7151972666 steps=  688 RMS= 0.89618E-03 Markov E=    -406.1101719     t=   729746.8
Qu     180720 E=     -391.9153991178 steps=  827 RMS= 0.65648E-03 Markov E=    -406.1101719     t=   729750.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180721  did not converge
Qu     180721 E=     -404.3483527804 steps=  985 RMS= 0.16626     Markov E=    -406.1101719     t=   729754.6
Qu     180722 E=     -395.7965794336 steps=  368 RMS= 0.88265E-03 Markov E=    -404.3483528     t=   729755.6
Qu     180723 E=     -390.0496612103 steps=  430 RMS= 0.96844E-03 Markov E=    -404.3483528     t=   729756.9
Qu     180724 E=     -394.0458083872 steps=  440 RMS= 0.98695E-03 Markov E=    -404.3483528     t=   729758.3
Qu     180725 E=     -397.9381804421 steps=  349 RMS= 0.91261E-03 Markov E=    -404.3483528     t=   729759.3
Qu     180726 E=     -404.1001726172 steps=  760 RMS= 0.91238E-03 Markov E=    -404.3483528     t=   729762.4
Qu     180727 E=     -394.1038746485 steps=  675 RMS= 0.94991E-03 Markov E=    -404.1001726     t=   729765.0
Qu     180728 E=     -400.4628733978 steps=  834 RMS= 0.78882E-03 Markov E=    -404.1001726     t=   729768.4
Qu     180729 E=     -395.6592306427 steps=  914 RMS= 0.58280E-03 Markov E=    -404.1001726     t=   729772.4
Qu     180730 E=     -397.7335048091 steps=  610 RMS= 0.95226E-03 Markov E=    -404.1001726     t=   729774.7
Qu     180731 E=     -392.4418960187 steps=  745 RMS= 0.90438E-03 Markov E=    -404.1001726     t=   729777.7
Qu     180732 E=     -404.1001574514 steps=  754 RMS= 0.99316E-03 Markov E=    -404.1001726     t=   729780.8
Qu     180733 E=     -394.0459447145 steps=  517 RMS= 0.93162E-03 Markov E=    -404.1001575     t=   729782.6
WARNING - Quench  180734  did not converge
Qu     180734 E=   942175.9722796804 steps=10000 RMS=  1.9030     Markov E=    -404.1001575     t=   729838.2
Qu     180735 E=     -373.3365110926 steps=  707 RMS= 0.60716E-03 Markov E=    -404.1001575     t=   729841.0
Qu     180736 E=     -404.1001514158 steps=  355 RMS= 0.93778E-03 Markov E=    -404.1001575     t=   729842.1
Qu     180737 E=     -395.3115008769 steps=  849 RMS= 0.98468E-03 Markov E=    -404.1001514     t=   729845.6
Qu     180738 E=     -390.1796645492 steps=  434 RMS= 0.55876E-03 Markov E=    -404.1001514     t=   729846.9
WARNING - Quench  180739  did not converge
Qu     180739 E=  1018946.2906596500 steps=10000 RMS= 0.92308     Markov E=    -404.1001514     t=   729901.0
Qu     180740 E=     -387.3361911056 steps=  791 RMS= 0.63751E-03 Markov E=    -404.1001514     t=   729904.4
Qu     180741 E=     -387.3558832331 steps=  736 RMS= 0.74345E-03 Markov E=    -404.1001514     t=   729907.3
Qu     180742 E=     -390.1186512682 steps=  751 RMS= 0.68577E-03 Markov E=    -404.1001514     t=   729910.3
Qu     180743 E=     -393.8958935889 steps=  867 RMS= 0.72776E-03 Markov E=    -404.1001514     t=   729913.9
Qu     180744 E=     -388.6561089243 steps=  624 RMS= 0.92855E-03 Markov E=    -404.1001514     t=   729916.1
Qu     180745 E=     -402.9937219017 steps=  671 RMS= 0.99252E-03 Markov E=    -404.1001514     t=   729918.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180746  did not converge
Qu     180746 E=     -378.5591422803 steps=  992 RMS= 0.14809     Markov E=    -402.9937219     t=   729922.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180747  did not converge
Qu     180747 E=   971338.6823747687 steps= 8117 RMS= 0.28656E-01 Markov E=    -402.9937219     t=   729967.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180748  did not converge
Qu     180748 E=     -398.4809751516 steps=  994 RMS= 0.24204     Markov E=    -402.9937219     t=   729972.2
Qu     180749 E=     -401.3549520484 steps=  415 RMS= 0.90686E-03 Markov E=    -402.9937219     t=   729973.4
Qu     180750 E=     -402.9938033284 steps=  555 RMS= 0.81403E-03 Markov E=    -402.9937219     t=   729975.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     180751 E=     -392.2470577480 steps=  734 RMS= 0.91280E-03 Markov E=    -402.9938033     t=   729978.3
Qu     180752 E=     -400.9658862281 steps=  593 RMS= 0.81908E-03 Markov E=    -402.9938033     t=   729980.5
Qu     180753 E=     -409.1116852852 steps=  904 RMS= 0.83577E-03 Markov E=    -402.9938033     t=   729984.3
Qu     180754 E=     -395.8261044576 steps=  544 RMS= 0.63666E-03 Markov E=    -409.1116853     t=   729986.3
Qu     180755 E=     -403.0560505561 steps=  409 RMS= 0.98078E-03 Markov E=    -409.1116853     t=   729987.5
Qu     180756 E=     -399.4061573760 steps=  472 RMS= 0.77632E-03 Markov E=    -409.1116853     t=   729989.1
Qu     180757 E=     -400.9549472100 steps=  398 RMS= 0.98088E-03 Markov E=    -409.1116853     t=   729990.3
Qu     180758 E=     -403.4470681008 steps=  502 RMS= 0.88632E-03 Markov E=    -409.1116853     t=   729992.0
Qu     180759 E=     -409.1442365448 steps=  778 RMS= 0.72849E-03 Markov E=    -409.1116853     t=   729995.3
Qu     180760 E=     -402.9937539737 steps=  416 RMS= 0.97237E-03 Markov E=    -409.1442365     t=   729996.6
Qu     180761 E=     -392.6328245154 steps=  507 RMS= 0.91793E-03 Markov E=    -409.1442365     t=   729998.3
Qu     180762 E=     -395.1144731549 steps=  498 RMS= 0.94280E-03 Markov E=    -409.1442365     t=   730000.0
Qu     180763 E=     -394.4419042304 steps=  778 RMS= 0.95116E-03 Markov E=    -409.1442365     t=   730003.3
Qu     180764 E=     -409.1442232127 steps=  792 RMS= 0.81631E-03 Markov E=    -409.1442365     t=   730006.4
Qu     180765 E=     -401.1775800375 steps=  838 RMS= 0.78663E-03 Markov E=    -409.1442232     t=   730009.4
Qu     180766 E=     -401.8336938521 steps=  499 RMS= 0.78390E-03 Markov E=    -409.1442232     t=   730010.9
Qu     180767 E=     -402.9938033500 steps=  414 RMS= 0.84720E-03 Markov E=    -409.1442232     t=   730012.0
Qu     180768 E=     -390.9295574895 steps=  658 RMS= 0.95041E-03 Markov E=    -409.1442232     t=   730014.1
Qu     180769 E=     -407.1525331264 steps=  844 RMS= 0.83394E-03 Markov E=    -409.1442232     t=   730017.1
Qu     180770 E=     -402.9943658929 steps=  898 RMS= 0.97189E-03 Markov E=    -409.1442232     t=   730020.3
Qu     180771 E=     -388.7056529223 steps=  992 RMS= 0.76888E-03 Markov E=    -409.1442232     t=   730023.8
Qu     180772 E=     -400.1679433926 steps=  508 RMS= 0.99840E-03 Markov E=    -409.1442232     t=   730025.3
Qu     180773 E=     -409.1442546943 steps=  732 RMS= 0.81822E-03 Markov E=    -409.1442232     t=   730027.8
Qu     180774 E=     -409.1441605286 steps=  761 RMS= 0.89953E-03 Markov E=    -409.1442547     t=   730030.4
Qu     180775 E=     -390.4440888555 steps=  887 RMS= 0.92367E-03 Markov E=    -409.1441605     t=   730033.6
Qu     180776 E=     -402.9996464271 steps=  835 RMS= 0.92653E-03 Markov E=    -409.1441605     t=   730036.5
Qu     180777 E=     -409.1442301664 steps=  617 RMS= 0.99551E-03 Markov E=    -409.1441605     t=   730038.6
Qu     180778 E=     -409.1441932664 steps=  374 RMS= 0.99634E-03 Markov E=    -409.1442302     t=   730039.6
Qu     180779 E=     -401.1396168461 steps=  868 RMS= 0.84257E-03 Markov E=    -409.1441933     t=   730042.6
Qu     180780 E=     -397.9901829039 steps=  443 RMS= 0.80020E-03 Markov E=    -409.1441933     t=   730043.9
Qu     180781 E=     -402.9940083048 steps=  660 RMS= 0.80035E-03 Markov E=    -409.1441933     t=   730046.0
Qu     180782 E=     -409.1442259165 steps=  588 RMS= 0.82635E-03 Markov E=    -409.1441933     t=   730047.9
Qu     180783 E=     -409.1442195603 steps=  401 RMS= 0.97602E-03 Markov E=    -409.1442259     t=   730049.0
WARNING - Quench  180784  did not converge
Qu     180784 E=   971344.3756697439 steps=10000 RMS= 0.73726     Markov E=    -409.1442196     t=   730093.8
Qu     180785 E=     -394.0056059244 steps=  676 RMS= 0.75898E-03 Markov E=    -409.1442196     t=   730096.1
Qu     180786 E=     -409.1442209107 steps=  608 RMS= 0.82054E-03 Markov E=    -409.1442196     t=   730098.1
WARNING - Quench  180787  did not converge
Qu     180787 E=  1063059.1121921130 steps=10000 RMS=  4.7292     Markov E=    -409.1442209     t=   730143.0
Qu     180788 E=     -401.1787979868 steps=  669 RMS= 0.74254E-03 Markov E=    -409.1442209     t=   730145.2
Qu     180789 E=     -409.1441927843 steps=  782 RMS= 0.83616E-03 Markov E=    -409.1442209     t=   730148.0
Qu     180790 E=     -409.1441911510 steps=  897 RMS= 0.65514E-03 Markov E=    -409.1441928     t=   730151.3
Qu     180791 E=     -401.1787886743 steps=  667 RMS= 0.87659E-03 Markov E=    -409.1441912     t=   730153.5
Qu     180792 E=     -402.9937989286 steps=  470 RMS= 0.96733E-03 Markov E=    -409.1441912     t=   730154.9
Qu     180793 E=     -376.9969185644 steps=  825 RMS= 0.98591E-03 Markov E=    -409.1441912     t=   730157.8
Qu     180794 E=     -401.7677194439 steps=  715 RMS= 0.90655E-03 Markov E=    -409.1441912     t=   730160.3
Qu     180795 E=     -403.4470427497 steps=  445 RMS= 0.87241E-03 Markov E=    -409.1441912     t=   730161.5
Qu     180796 E=     -409.1441886384 steps=  400 RMS= 0.94335E-03 Markov E=    -409.1441912     t=   730162.6
Qu     180797 E=     -409.1433583527 steps=  743 RMS= 0.90562E-03 Markov E=    -409.1441886     t=   730165.2
Qu     180798 E=     -402.9937501310 steps=  778 RMS= 0.81281E-03 Markov E=    -409.1433584     t=   730167.9
Qu     180799 E=     -402.9938079918 steps=  410 RMS= 0.76494E-03 Markov E=    -409.1433584     t=   730169.0
Qu     180800 E=     -394.0210200577 steps=  525 RMS= 0.67650E-03 Markov E=    -409.1433584     t=   730170.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     180801 E=     -409.1442253267 steps=  711 RMS= 0.61823E-03 Markov E=    -409.1433584     t=   730173.2
Qu     180802 E=     -400.4100785926 steps=  408 RMS= 0.94194E-03 Markov E=    -409.1442253     t=   730174.3
Qu     180803 E=     -409.1442117960 steps=  419 RMS= 0.97187E-03 Markov E=    -409.1442253     t=   730175.5
Qu     180804 E=     -409.1442396724 steps=  857 RMS= 0.73857E-03 Markov E=    -409.1442118     t=   730178.6
Qu     180805 E=     -401.4264593045 steps=  922 RMS= 0.65044E-03 Markov E=    -409.1442397     t=   730181.9
Qu     180806 E=     -406.4391774779 steps=  754 RMS= 0.58833E-03 Markov E=    -409.1442397     t=   730184.5
Qu     180807 E=     -409.2017964771 steps=  370 RMS= 0.90343E-03 Markov E=    -409.1442397     t=   730185.5
Qu     180808 E=     -408.9434387527 steps=  308 RMS= 0.78594E-03 Markov E=    -409.2017965     t=   730186.3
Qu     180809 E=     -399.6983863180 steps=  679 RMS= 0.76692E-03 Markov E=    -408.9434388     t=   730188.5
Qu     180810 E=     -399.6711941861 steps=  581 RMS= 0.82665E-03 Markov E=    -408.9434388     t=   730190.4
Qu     180811 E=     -405.2710807434 steps=  429 RMS= 0.75889E-03 Markov E=    -408.9434388     t=   730191.6
Qu     180812 E=     -408.9434510157 steps=  318 RMS= 0.88602E-03 Markov E=    -408.9434388     t=   730192.5
Qu     180813 E=     -409.2017843645 steps=  367 RMS= 0.97050E-03 Markov E=    -408.9434510     t=   730193.4
Qu     180814 E=     -395.0131781881 steps=  531 RMS= 0.97744E-03 Markov E=    -409.2017844     t=   730195.0
Qu     180815 E=     -400.9658457033 steps=  390 RMS= 0.90180E-03 Markov E=    -409.2017844     t=   730196.1
Qu     180816 E=     -386.4697552378 steps=  760 RMS= 0.93856E-03 Markov E=    -409.2017844     t=   730198.6
Qu     180817 E=     -408.9434502547 steps=  406 RMS= 0.87805E-03 Markov E=    -409.2017844     t=   730199.7
Qu     180818 E=     -398.5248831571 steps=  663 RMS= 0.85292E-03 Markov E=    -408.9434503     t=   730201.9
Qu     180819 E=     -405.7668344733 steps=  424 RMS= 0.86502E-03 Markov E=    -408.9434503     t=   730203.1
WARNING - Quench  180820  did not converge
Qu     180820 E=   971344.4311848760 steps=10000 RMS= 0.11999E-01 Markov E=    -408.9434503     t=   730247.5
Qu     180821 E=     -396.7428835536 steps=  685 RMS= 0.91773E-03 Markov E=    -408.9434503     t=   730249.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180822  did not converge
Qu     180822 E=   426672.1631427301 steps= 6766 RMS= 0.27422E-02 Markov E=    -408.9434503     t=   730280.1
Qu     180823 E=     -402.1338783903 steps=  544 RMS= 0.93210E-03 Markov E=    -408.9434503     t=   730281.8
Qu     180824 E=     -408.9434141161 steps=  467 RMS= 0.96287E-03 Markov E=    -408.9434503     t=   730283.2
WARNING - Quench  180825  did not converge
Qu     180825 E=   389272.6054663203 steps=10000 RMS= 0.39619     Markov E=    -408.9434141     t=   730327.0
Qu     180826 E=     -402.5413482239 steps=  533 RMS= 0.92639E-03 Markov E=    -408.9434141     t=   730328.6
Qu     180827 E=     -392.5305764678 steps=  700 RMS= 0.91371E-03 Markov E=    -408.9434141     t=   730331.0
Qu     180828 E=     -408.9434335162 steps=  345 RMS= 0.94387E-03 Markov E=    -408.9434141     t=   730331.8
Qu     180829 E=     -402.3714260163 steps=  774 RMS= 0.90014E-03 Markov E=    -408.9434335     t=   730334.6
Qu     180830 E=     -409.0749321538 steps=  637 RMS= 0.95859E-03 Markov E=    -408.9434335     t=   730336.7
Qu     180831 E=     -401.7655295502 steps=  773 RMS= 0.58101E-03 Markov E=    -409.0749322     t=   730339.3
Qu     180832 E=     -409.0749285645 steps=  384 RMS= 0.82533E-03 Markov E=    -409.0749322     t=   730340.4
Qu     180833 E=     -409.0749130436 steps=  929 RMS= 0.77434E-03 Markov E=    -409.0749286     t=   730343.9
Qu     180834 E=     -409.0748974993 steps=  293 RMS= 0.90004E-03 Markov E=    -409.0749130     t=   730344.6
Qu     180835 E=     -409.0749013985 steps=  323 RMS= 0.91182E-03 Markov E=    -409.0748975     t=   730345.4
Qu     180836 E=     -386.6810092010 steps=  898 RMS= 0.84429E-03 Markov E=    -409.0749014     t=   730348.6
Qu     180837 E=     -409.0749069243 steps=  296 RMS= 0.95466E-03 Markov E=    -409.0749014     t=   730349.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180838  did not converge
Qu     180838 E=  1019783.4390563940 steps= 9006 RMS= 0.12542E-01 Markov E=    -409.0749069     t=   730390.3
Qu     180839 E=     -391.0607582192 steps=  471 RMS= 0.88794E-03 Markov E=    -409.0749069     t=   730391.6
Qu     180840 E=   146591.2225292849 steps= 4898 RMS= 0.84359E-03 Markov E=    -409.0749069     t=   730413.3
Qu     180841 E=     -409.0749425939 steps=  573 RMS= 0.99497E-03 Markov E=    -409.0749069     t=   730415.1
Qu     180842 E=     -389.0848110758 steps=  903 RMS= 0.96691E-03 Markov E=    -409.0749426     t=   730418.4
Qu     180843 E=     -387.6544063777 steps=  719 RMS= 0.90093E-03 Markov E=    -409.0749426     t=   730420.8
Qu     180844 E=     -409.0749366478 steps=  562 RMS= 0.85367E-03 Markov E=    -409.0749426     t=   730422.6
Qu     180845 E=     -409.0749379042 steps=  702 RMS= 0.85998E-03 Markov E=    -409.0749366     t=   730425.1
Qu     180846 E=     -409.0749345376 steps=  429 RMS= 0.82096E-03 Markov E=    -409.0749379     t=   730426.3
Qu     180847 E=     -397.4397681223 steps=  742 RMS= 0.84796E-03 Markov E=    -409.0749345     t=   730428.8
Qu     180848 E=     -397.4397600763 steps=  602 RMS= 0.94950E-03 Markov E=    -409.0749345     t=   730430.8
Qu     180849 E=     -398.5476285312 steps=  655 RMS= 0.83186E-03 Markov E=    -409.0749345     t=   730433.0
Qu     180850 E=     -409.0753920961 steps=  760 RMS= 0.92638E-03 Markov E=    -409.0749345     t=   730435.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     180851 E=     -409.0749287123 steps=  612 RMS= 0.82477E-03 Markov E=    -409.0753921     t=   730437.6
Qu     180852 E=     -404.8670530277 steps=  725 RMS= 0.80357E-03 Markov E=    -409.0749287     t=   730440.1
Qu     180853 E=     -409.0924119422 steps=  907 RMS= 0.86293E-03 Markov E=    -409.0749287     t=   730443.4
Qu     180854 E=     -409.0749187614 steps=  828 RMS= 0.86099E-03 Markov E=    -409.0924119     t=   730446.3
Qu     180855 E=     -392.0751649414 steps=  533 RMS= 0.96633E-03 Markov E=    -409.0749188     t=   730448.0
Qu     180856 E=     -409.0749027842 steps=  296 RMS= 0.87603E-03 Markov E=    -409.0749188     t=   730448.7
Qu     180857 E=     -399.0147689176 steps=  558 RMS= 0.76048E-03 Markov E=    -409.0749028     t=   730450.5
Qu     180858 E=     -409.0749183435 steps=  316 RMS= 0.98380E-03 Markov E=    -409.0749028     t=   730451.3
Qu     180859 E=     -409.2017898350 steps=  473 RMS= 0.88035E-03 Markov E=    -409.0749183     t=   730452.7
Qu     180860 E=     -400.1679481256 steps=  499 RMS= 0.90865E-03 Markov E=    -409.2017898     t=   730454.2
Qu     180861 E=     -405.7721061481 steps=  841 RMS= 0.95921E-03 Markov E=    -409.2017898     t=   730457.2
Qu     180862 E=     3316.2644936472 steps= 1022 RMS= 0.79494E-03 Markov E=    -409.2017898     t=   730461.0
Qu     180863 E=     -387.8674214935 steps=  730 RMS= 0.93224E-03 Markov E=    -409.2017898     t=   730463.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180864  did not converge
Qu     180864 E=   971342.8728424524 steps= 7172 RMS= 0.24665E-01 Markov E=    -409.2017898     t=   730496.0
Qu     180865 E=     -405.7721266721 steps=  644 RMS= 0.89458E-03 Markov E=    -409.2017898     t=   730498.1
Qu     180866 E=     -409.2018025488 steps=  411 RMS= 0.65058E-03 Markov E=    -409.2017898     t=   730499.3
Qu     180867 E=     -396.0608754308 steps=  591 RMS= 0.91516E-03 Markov E=    -409.2018025     t=   730501.2
Qu     180868 E=     -403.2269935054 steps=  699 RMS= 0.52352E-03 Markov E=    -409.2018025     t=   730503.6
Qu     180869 E=     -402.5545209492 steps=  784 RMS= 0.99059E-03 Markov E=    -409.2018025     t=   730506.3
Qu     180870 E=     -395.3451429553 steps=  714 RMS= 0.78514E-03 Markov E=    -409.2018025     t=   730508.7
Qu     180871 E=     -385.5777026697 steps=  752 RMS= 0.91596E-03 Markov E=    -409.2018025     t=   730511.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180872  did not converge
Qu     180872 E=  1488108.4268154250 steps= 5383 RMS= 0.13440     Markov E=    -409.2018025     t=   730535.5
Qu     180873 E=     -409.5651939310 steps=  470 RMS= 0.81089E-03 Markov E=    -409.2018025     t=   730536.8
Qu     180874 E=     -406.8315747623 steps=  615 RMS= 0.94648E-03 Markov E=    -409.5651939     t=   730538.8
WARNING - Quench  180875  did not converge
Qu     180875 E=   969214.1215429110 steps=10000 RMS=  8.4854     Markov E=    -409.5651939     t=   730582.8
Qu     180876 E=     -400.6824822219 steps=  424 RMS= 0.62795E-03 Markov E=    -409.5651939     t=   730584.0
Qu     180877 E=     -409.5651888493 steps=  647 RMS= 0.93928E-03 Markov E=    -409.5651939     t=   730586.2
Qu     180878 E=     -397.2288084474 steps=  582 RMS= 0.80665E-03 Markov E=    -409.5651888     t=   730588.0
Qu     180879 E=     -385.8357297539 steps=  531 RMS= 0.96381E-03 Markov E=    -409.5651888     t=   730589.7
Qu     180880 E=     -405.8018977139 steps=  864 RMS= 0.97683E-03 Markov E=    -409.5651888     t=   730592.6
Qu     180881 E=     -406.8312213383 steps=  706 RMS= 0.89537E-03 Markov E=    -409.5651888     t=   730595.0
Qu     180882 E=     -394.7754329217 steps=  737 RMS= 0.73182E-03 Markov E=    -409.5651888     t=   730597.6
Qu     180883 E=     -409.0557980397 steps=  410 RMS= 0.84709E-03 Markov E=    -409.5651888     t=   730598.7
Qu     180884 E=     -403.8635100636 steps=  751 RMS= 0.79656E-03 Markov E=    -409.0557980     t=   730601.3
Qu     180885 E=     -401.9907435661 steps=  979 RMS= 0.60998E-03 Markov E=    -409.0557980     t=   730604.9
Qu     180886 E=     -403.7091713603 steps=  744 RMS= 0.98845E-03 Markov E=    -409.0557980     t=   730607.4
Qu     180887 E=     -405.8714433642 steps=  454 RMS= 0.94696E-03 Markov E=    -409.0557980     t=   730608.7
Qu     180888 E=     -390.7175336392 steps=  504 RMS= 0.82068E-03 Markov E=    -409.0557980     t=   730610.2
Qu     180889 E=     3276.6642015835 steps=  908 RMS= 0.56990E-03 Markov E=    -409.0557980     t=   730613.5
Qu     180890 E=     -390.5162022941 steps=  893 RMS= 0.58279E-03 Markov E=    -409.0557980     t=   730616.7
Qu     180891 E=     -406.4863310002 steps=  354 RMS= 0.96921E-03 Markov E=    -409.0557980     t=   730617.6
Qu     180892 E=     -405.8713404533 steps=  770 RMS= 0.91678E-03 Markov E=    -409.0557980     t=   730620.3
Qu     180893 E=     -407.2346656234 steps=  348 RMS= 0.86508E-03 Markov E=    -409.0557980     t=   730621.2
Qu     180894 E=     -408.0169625584 steps=  527 RMS= 0.78084E-03 Markov E=    -409.0557980     t=   730622.8
Qu     180895 E=     -403.4531723130 steps= 1929 RMS= 0.75876E-03 Markov E=    -408.0169626     t=   730630.5
Qu     180896 E=     -399.5028879536 steps=  876 RMS= 0.64195E-03 Markov E=    -408.0169626     t=   730633.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180897  did not converge
Qu     180897 E=   407371.2638605959 steps= 6509 RMS= 0.18259E-01 Markov E=    -408.0169626     t=   730663.0
Qu     180898 E=     -405.6036496879 steps=  726 RMS= 0.84435E-03 Markov E=    -408.0169626     t=   730665.5
Qu     180899 E=     -403.5381892065 steps=  819 RMS= 0.82977E-03 Markov E=    -408.0169626     t=   730668.5
Qu     180900 E=     -407.6972359626 steps=  341 RMS= 0.91987E-03 Markov E=    -408.0169626     t=   730669.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     180901 E=     -408.0455901419 steps=  579 RMS= 0.77644E-03 Markov E=    -407.6972360     t=   730671.3
Qu     180902 E=     -402.6998120467 steps=  600 RMS= 0.91442E-03 Markov E=    -408.0455901     t=   730673.2
Qu     180903 E=     -403.1553603210 steps=  725 RMS= 0.86619E-03 Markov E=    -408.0455901     t=   730675.8
Qu     180904 E=     -408.0455956985 steps=  413 RMS= 0.97094E-03 Markov E=    -408.0455901     t=   730676.9
Qu     180905 E=     -395.6197209092 steps=  968 RMS= 0.94292E-03 Markov E=    -408.0455957     t=   730680.2
Qu     180906 E=     -402.6998533359 steps=  465 RMS= 0.93935E-03 Markov E=    -408.0455957     t=   730681.6
Qu     180907 E=     -398.7146698915 steps=  481 RMS= 0.82227E-03 Markov E=    -408.0455957     t=   730683.0
Qu     180908 E=     -391.0722684013 steps=  738 RMS= 0.76084E-03 Markov E=    -408.0455957     t=   730685.6
Qu     180909 E=     -403.1553893074 steps=  378 RMS= 0.90075E-03 Markov E=    -408.0455957     t=   730686.6
Qu     180910 E=     -408.0455971954 steps=  329 RMS= 0.81210E-03 Markov E=    -408.0455957     t=   730687.5
Qu     180911 E=     -403.1554924531 steps=  544 RMS= 0.98034E-03 Markov E=    -408.0455972     t=   730689.2
Qu     180912 E=     -388.8174699406 steps=  787 RMS= 0.88868E-03 Markov E=    -408.0455972     t=   730691.8
Qu     180913 E=     -402.6998628350 steps=  594 RMS= 0.76637E-03 Markov E=    -408.0455972     t=   730693.8
Qu     180914 E=     -402.8294667794 steps=  349 RMS= 0.95488E-03 Markov E=    -408.0455972     t=   730694.7
Qu     180915 E=     -407.6972619428 steps=  449 RMS= 0.97831E-03 Markov E=    -408.0455972     t=   730696.0
Qu     180916 E=     -408.0455898755 steps=  358 RMS= 0.89344E-03 Markov E=    -408.0455972     t=   730696.9
Qu     180917 E=     -395.1958864520 steps=  436 RMS= 0.77200E-03 Markov E=    -408.0455899     t=   730698.1
Qu     180918 E=     -408.0455917895 steps=  276 RMS= 0.93136E-03 Markov E=    -408.0455899     t=   730698.8
Qu     180919 E=     -395.1649736727 steps=  715 RMS= 0.74756E-03 Markov E=    -408.0455918     t=   730701.2
Qu     180920 E=     -395.1962269962 steps=  602 RMS= 0.80719E-03 Markov E=    -408.0455918     t=   730703.1
Qu     180921 E=     -402.0400925865 steps=  478 RMS= 0.91937E-03 Markov E=    -408.0455918     t=   730704.5
Qu     180922 E=     -382.3789721284 steps=  545 RMS= 0.91091E-03 Markov E=    -408.0455918     t=   730706.2
Qu     180923 E=     -403.5668334747 steps=  574 RMS= 0.99889E-03 Markov E=    -408.0455918     t=   730708.0
Qu     180924 E=     -401.3724560554 steps=  417 RMS= 0.99704E-03 Markov E=    -408.0455918     t=   730709.2
WARNING - Quench  180925  did not converge
Qu     180925 E=   418582.0585292483 steps=10000 RMS= 0.10636     Markov E=    -408.0455918     t=   730754.0
Qu     180926 E=     -407.6972561934 steps=  680 RMS= 0.88794E-03 Markov E=    -408.0455918     t=   730756.3
Qu     180927 E=     -408.0455925439 steps=  315 RMS= 0.99662E-03 Markov E=    -408.0455918     t=   730757.1
Qu     180928 E=     -407.2346626233 steps=  457 RMS= 0.63884E-03 Markov E=    -408.0455925     t=   730758.4
Qu     180929 E=     -403.8635011088 steps=  691 RMS= 0.85431E-03 Markov E=    -407.2346626     t=   730760.8
WARNING - Quench  180930  did not converge
Qu     180930 E=   418581.6024036104 steps=10000 RMS= 0.88445E-01 Markov E=    -407.2346626     t=   730806.4
Qu     180931 E=     -403.8635331825 steps=  462 RMS= 0.92213E-03 Markov E=    -407.2346626     t=   730807.7
Qu     180932 E=     -396.8172024378 steps=  554 RMS= 0.97051E-03 Markov E=    -407.2346626     t=   730809.5
Qu     180933 E=     -369.4218158803 steps=  885 RMS= 0.93041E-03 Markov E=    -407.2346626     t=   730812.6
Qu     180934 E=     -405.0893466129 steps=  612 RMS= 0.89534E-03 Markov E=    -407.2346626     t=   730814.6
WARNING - Quench  180935  did not converge
Qu     180935 E=   971353.1764875590 steps=10000 RMS=  1.1297     Markov E=    -405.0893466     t=   730858.2
WARNING - Quench  180936  did not converge
Qu     180936 E=   426672.8364892970 steps=10000 RMS= 0.78232E-02 Markov E=    -405.0893466     t=   730901.4
Qu     180937 E=     -405.0893517962 steps=  472 RMS= 0.94605E-03 Markov E=    -405.0893466     t=   730902.8
Qu     180938 E=     -407.1803243794 steps=  323 RMS= 0.75644E-03 Markov E=    -405.0893518     t=   730903.6
Qu     180939 E=     -397.0716308494 steps=  980 RMS= 0.72339E-03 Markov E=    -407.1803244     t=   730907.1
Qu     180940 E=     -405.0893551012 steps=  436 RMS= 0.99105E-03 Markov E=    -407.1803244     t=   730908.4
Qu     180941 E=     -399.1823094335 steps=  593 RMS= 0.95966E-03 Markov E=    -407.1803244     t=   730910.3
Qu     180942 E=     -407.1802790946 steps=  291 RMS= 0.94553E-03 Markov E=    -407.1803244     t=   730911.0
Qu     180943 E=     -407.1803058236 steps=  317 RMS= 0.87190E-03 Markov E=    -407.1802791     t=   730911.9
Qu     180944 E=     -405.0893746226 steps=  701 RMS= 0.71153E-03 Markov E=    -407.1803058     t=   730914.3
Qu     180945 E=     -387.7948312760 steps=  705 RMS= 0.74358E-03 Markov E=    -405.0893746     t=   730916.6
Qu     180946 E=     -403.8634993131 steps=  627 RMS= 0.95479E-03 Markov E=    -405.0893746     t=   730918.6
Qu     180947 E=     -397.5076007770 steps=  766 RMS= 0.98713E-03 Markov E=    -403.8634993     t=   730921.3
Qu     180948 E=     -409.0558042723 steps=  491 RMS= 0.89475E-03 Markov E=    -403.8634993     t=   730922.8
Qu     180949 E=     -404.2938206983 steps=  353 RMS= 0.96497E-03 Markov E=    -409.0558043     t=   730923.7
Qu     180950 E=     -404.2970252786 steps=  716 RMS= 0.98277E-03 Markov E=    -409.0558043     t=   730926.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     180951 E=     -405.8714473916 steps=  675 RMS= 0.88290E-03 Markov E=    -409.0558043     t=   730928.3
Qu     180952 E=     -404.2938587909 steps=  696 RMS= 0.85966E-03 Markov E=    -409.0558043     t=   730930.6
Qu     180953 E=     -405.8714468972 steps=  534 RMS= 0.93019E-03 Markov E=    -409.0558043     t=   730932.3
Qu     180954 E=     -405.8714394321 steps=  407 RMS= 0.91941E-03 Markov E=    -409.0558043     t=   730933.4
Qu     180955 E=     -402.8209890541 steps=  427 RMS= 0.95823E-03 Markov E=    -409.0558043     t=   730934.6
Qu     180956 E=     -405.8714154800 steps=  399 RMS= 0.83942E-03 Markov E=    -409.0558043     t=   730935.7
Qu     180957 E=     -385.2592298841 steps=  533 RMS= 0.98897E-03 Markov E=    -409.0558043     t=   730937.3
Qu     180958 E=     -404.2938179070 steps=  602 RMS= 0.90257E-03 Markov E=    -409.0558043     t=   730939.2
Qu     180959 E=     -385.4736418921 steps=  384 RMS= 0.81341E-03 Markov E=    -409.0558043     t=   730940.3
Qu     180960 E=     -396.5742868380 steps=  464 RMS= 0.89810E-03 Markov E=    -409.0558043     t=   730941.6
Qu     180961 E=     -405.8714547250 steps=  460 RMS= 0.97849E-03 Markov E=    -409.0558043     t=   730943.0
WARNING - Quench  180962  did not converge
Qu     180962 E=  1863766.9423377080 steps=10000 RMS=  35.958     Markov E=    -409.0558043     t=   730988.5
Qu     180963 E=     -402.8298820813 steps=  650 RMS= 0.94272E-03 Markov E=    -409.0558043     t=   730990.7
Qu     180964 E=     -409.0558202107 steps=  495 RMS= 0.90721E-03 Markov E=    -409.0558043     t=   730992.1
Qu     180965 E=     -406.9923808631 steps=  418 RMS= 0.90434E-03 Markov E=    -409.0558202     t=   730993.3
Qu     180966 E=     -401.9911032921 steps=  852 RMS= 0.97175E-03 Markov E=    -409.0558202     t=   730996.4
Qu     180967 E=     -395.0246330442 steps=  459 RMS= 0.73738E-03 Markov E=    -409.0558202     t=   730997.7
Qu     180968 E=     -403.8635190001 steps=  388 RMS= 0.99065E-03 Markov E=    -409.0558202     t=   730998.8
Qu     180969 E=     -407.2346581858 steps=  315 RMS= 0.82225E-03 Markov E=    -409.0558202     t=   730999.6
Qu     180970 E=     -407.1803301418 steps=  386 RMS= 0.87632E-03 Markov E=    -407.2346582     t=   731000.6
Qu     180971 E=     -403.8640247856 steps=  507 RMS= 0.99541E-03 Markov E=    -407.1803301     t=   731002.2
Qu     180972 E=     -392.7969110278 steps=  600 RMS= 0.97957E-03 Markov E=    -407.1803301     t=   731004.1
Qu     180973 E=     -407.1803151876 steps=  321 RMS= 0.89808E-03 Markov E=    -407.1803301     t=   731004.9
Qu     180974 E=     -405.1004687998 steps=  620 RMS= 0.92778E-03 Markov E=    -407.1803152     t=   731006.9
Qu     180975 E=     -405.0893651319 steps=  496 RMS= 0.61466E-03 Markov E=    -405.1004688     t=   731008.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180976  did not converge
Qu     180976 E=   405179.3816350956 steps= 9008 RMS= 0.24702E-02 Markov E=    -405.0893651     t=   731048.5
Qu     180977 E=     -405.0893610302 steps=  505 RMS= 0.79599E-03 Markov E=    -405.0893651     t=   731050.1
Qu     180978 E=     -405.0893241776 steps=  379 RMS= 0.87713E-03 Markov E=    -405.0893610     t=   731051.1
Qu     180979 E=     -405.0893713439 steps=  602 RMS= 0.94238E-03 Markov E=    -405.0893242     t=   731053.0
Qu     180980 E=     -405.0893562377 steps=  403 RMS= 0.98089E-03 Markov E=    -405.0893713     t=   731054.1
Qu     180981 E=     -405.0893736161 steps=  530 RMS= 0.78699E-03 Markov E=    -405.0893562     t=   731055.8
Qu     180982 E=     -389.1639508994 steps=  806 RMS= 0.92510E-03 Markov E=    -405.0893736     t=   731058.6
Qu     180983 E=     -405.0893437669 steps=  682 RMS= 0.97939E-03 Markov E=    -405.0893736     t=   731060.9
Qu     180984 E=     -387.4573947068 steps=  507 RMS= 0.97729E-03 Markov E=    -405.0893438     t=   731062.5
Qu     180985 E=     -405.0893595396 steps=  340 RMS= 0.67034E-03 Markov E=    -405.0893438     t=   731063.4
Qu     180986 E=     -405.0893663912 steps=  467 RMS= 0.97237E-03 Markov E=    -405.0893595     t=   731064.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  180987  did not converge
Qu     180987 E=   418582.9307290807 steps= 4612 RMS= 0.51483E-02 Markov E=    -405.0893664     t=   731085.5
Qu     180988 E=     -407.1803106286 steps=  345 RMS= 0.92634E-03 Markov E=    -405.0893664     t=   731086.4
Qu     180989 E=     -407.1803318089 steps=  516 RMS= 0.97294E-03 Markov E=    -407.1803106     t=   731088.0
Qu     180990 E=     -396.1575765492 steps=  611 RMS= 0.92073E-03 Markov E=    -407.1803318     t=   731089.9
Qu     180991 E=     -405.0893621860 steps=  634 RMS= 0.80568E-03 Markov E=    -407.1803318     t=   731092.0
Qu     180992 E=     -401.4345798958 steps=  741 RMS= 0.69483E-03 Markov E=    -407.1803318     t=   731094.5
Qu     180993 E=     -397.0325567436 steps=  601 RMS= 0.95338E-03 Markov E=    -407.1803318     t=   731096.5
Qu     180994 E=     -401.3950996689 steps=  343 RMS= 0.83086E-03 Markov E=    -407.1803318     t=   731097.3
Qu     180995 E=     -407.1803001125 steps=  329 RMS= 0.98688E-03 Markov E=    -407.1803318     t=   731098.2
Qu     180996 E=     -404.2941479489 steps=  862 RMS= 0.66104E-03 Markov E=    -407.1803001     t=   731101.2
Qu     180997 E=     -407.1803265796 steps=  297 RMS= 0.89866E-03 Markov E=    -407.1803001     t=   731102.0
Qu     180998 E=     -403.8634860001 steps=  510 RMS= 0.99292E-03 Markov E=    -407.1803266     t=   731103.5
Qu     180999 E=     -405.0893663156 steps=  455 RMS= 0.91175E-03 Markov E=    -407.1803266     t=   731104.8
Qu     181000 E=     -407.2346689276 steps=  327 RMS= 0.91500E-03 Markov E=    -407.1803266     t=   731105.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     181001 E=     -397.0729453695 steps=  665 RMS= 0.85193E-03 Markov E=    -407.2346689     t=   731108.0
Qu     181002 E=     -405.0893697337 steps=  730 RMS= 0.89685E-03 Markov E=    -407.2346689     t=   731110.5
Qu     181003 E=     -399.7427706097 steps=  658 RMS= 0.98323E-03 Markov E=    -407.2346689     t=   731112.7
Qu     181004 E=     -397.0325539156 steps=  478 RMS= 0.94028E-03 Markov E=    -407.2346689     t=   731114.1
Qu     181005 E=     -403.8635151701 steps=  383 RMS= 0.89941E-03 Markov E=    -407.2346689     t=   731115.1
Qu     181006 E=     -407.2346529118 steps=  295 RMS= 0.78568E-03 Markov E=    -403.8635152     t=   731115.9
WARNING - Quench  181007  did not converge
Qu     181007 E=   996056.9754554369 steps=10000 RMS=  1.6461     Markov E=    -407.2346529     t=   731159.7
Qu     181008 E=     -394.8458882526 steps=  789 RMS= 0.61203E-03 Markov E=    -407.2346529     t=   731162.4
Qu     181009 E=     -407.2346624778 steps=  317 RMS= 0.95048E-03 Markov E=    -407.2346529     t=   731163.2
Qu     181010 E=     -404.2935481742 steps=  730 RMS= 0.88819E-03 Markov E=    -407.2346625     t=   731165.7
Qu     181011 E=     -403.8639049501 steps=  539 RMS= 0.94669E-03 Markov E=    -407.2346625     t=   731167.3
Qu     181012 E=     -405.0893585829 steps=  618 RMS= 0.97624E-03 Markov E=    -407.2346625     t=   731169.4
Qu     181013 E=     -407.2346546832 steps=  303 RMS= 0.94531E-03 Markov E=    -407.2346625     t=   731170.1
Qu     181014 E=     -373.7147137810 steps=  857 RMS= 0.74220E-03 Markov E=    -407.2346547     t=   731173.2
Qu     181015 E=     -403.8634700431 steps=  411 RMS= 0.89471E-03 Markov E=    -407.2346547     t=   731174.3
Qu     181016 E=     -403.8635156579 steps=  296 RMS= 0.89929E-03 Markov E=    -403.8634700     t=   731175.1
Qu     181017 E=     -385.8425546820 steps=  495 RMS= 0.95672E-03 Markov E=    -403.8635157     t=   731176.5
Qu     181018 E=     -403.8635276456 steps=  308 RMS= 0.88421E-03 Markov E=    -403.8635157     t=   731177.3
Qu     181019 E=     -403.8635294974 steps=  352 RMS= 0.93022E-03 Markov E=    -403.8635276     t=   731178.2
Qu     181020 E=     -409.0558140087 steps=  362 RMS= 0.64685E-03 Markov E=    -403.8635295     t=   731179.2
Qu     181021 E=     -409.0558193559 steps=  366 RMS= 0.86301E-03 Markov E=    -409.0558140     t=   731180.1
Qu     181022 E=     -404.2937770590 steps=  801 RMS= 0.99265E-03 Markov E=    -409.0558194     t=   731182.9
Qu     181023 E=     -396.2215949880 steps=  733 RMS= 0.81621E-03 Markov E=    -409.0558194     t=   731185.4
Qu     181024 E=     -401.9950146989 steps=  854 RMS= 0.94312E-03 Markov E=    -409.0558194     t=   731188.4
Qu     181025 E=     -403.8635268580 steps=  384 RMS= 0.95027E-03 Markov E=    -409.0558194     t=   731189.4
Qu     181026 E=     -396.4093893403 steps=  643 RMS= 0.95328E-03 Markov E=    -409.0558194     t=   731191.5
Qu     181027 E=     -403.8635352769 steps=  453 RMS= 0.99738E-03 Markov E=    -409.0558194     t=   731192.8
Qu     181028 E=     -409.0558123563 steps=  689 RMS= 0.94068E-03 Markov E=    -409.0558194     t=   731195.1
Qu     181029 E=     -404.2937904583 steps=  510 RMS= 0.95654E-03 Markov E=    -409.0558124     t=   731196.7
Qu     181030 E=     -409.0558193633 steps=  514 RMS= 0.92576E-03 Markov E=    -409.0558124     t=   731198.2
Qu     181031 E=     -409.0558172516 steps=  503 RMS= 0.96032E-03 Markov E=    -409.0558194     t=   731199.7
Qu     181032 E=     -409.0558253080 steps= 1108 RMS= 0.84936E-03 Markov E=    -409.0558173     t=   731203.9
Qu     181033 E=     -405.8714498155 steps=  672 RMS= 0.96335E-03 Markov E=    -409.0558253     t=   731206.1
Qu     181034 E=     -405.8714261431 steps=  417 RMS= 0.83285E-03 Markov E=    -405.8714498     t=   731207.3
Qu     181035 E=     -409.0558062747 steps=  471 RMS= 0.97380E-03 Markov E=    -405.8714261     t=   731208.7
Qu     181036 E=     -390.2866029142 steps=  729 RMS= 0.95097E-03 Markov E=    -409.0558063     t=   731211.2
Qu     181037 E=     -409.0558099529 steps=  335 RMS= 0.74122E-03 Markov E=    -409.0558063     t=   731212.1
Qu     181038 E=     -404.2938221262 steps=  410 RMS= 0.94782E-03 Markov E=    -409.0558100     t=   731213.2
Qu     181039 E=     -389.4673102533 steps=  794 RMS= 0.86744E-03 Markov E=    -409.0558100     t=   731215.8
Qu     181040 E=     -388.0132308998 steps=  699 RMS= 0.98418E-03 Markov E=    -409.0558100     t=   731218.2
Qu     181041 E=     -404.2938111336 steps=  650 RMS= 0.99237E-03 Markov E=    -409.0558100     t=   731220.3
Qu     181042 E=     -391.9831820827 steps= 1012 RMS= 0.63470E-03 Markov E=    -409.0558100     t=   731224.0
Qu     181043 E=     -409.0558115006 steps=  360 RMS= 0.62652E-03 Markov E=    -409.0558100     t=   731225.0
Qu     181044 E=     -391.1936490931 steps=  607 RMS= 0.98772E-03 Markov E=    -409.0558115     t=   731226.9
Qu     181045 E=     -388.8790956840 steps=  507 RMS= 0.88104E-03 Markov E=    -409.0558115     t=   731228.5
Qu     181046 E=     -402.8333152504 steps=  780 RMS= 0.73683E-03 Markov E=    -409.0558115     t=   731231.1
Qu     181047 E=     -402.8209780165 steps=  434 RMS= 0.96597E-03 Markov E=    -409.0558115     t=   731232.4
Qu     181048 E=     -403.7326647346 steps=  415 RMS= 0.82421E-03 Markov E=    -409.0558115     t=   731233.5
Qu     181049 E=     -392.8816683559 steps=  667 RMS= 0.90375E-03 Markov E=    -409.0558115     t=   731235.7
Qu     181050 E=     -405.9254869768 steps=  437 RMS= 0.89756E-03 Markov E=    -409.0558115     t=   731237.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     181051 E=     -388.4669544818 steps=  639 RMS= 0.99213E-03 Markov E=    -409.0558115     t=   731239.0
Qu     181052 E=     -396.9668091476 steps=  733 RMS= 0.70836E-03 Markov E=    -409.0558115     t=   731241.5
Qu     181053 E=     -405.8714566222 steps=  418 RMS= 0.88316E-03 Markov E=    -409.0558115     t=   731242.7
Qu     181054 E=     -395.8501323466 steps=  909 RMS= 0.57634E-03 Markov E=    -409.0558115     t=   731246.0
Qu     181055 E=     -404.2938402228 steps=  887 RMS= 0.99836E-03 Markov E=    -409.0558115     t=   731249.2
Qu     181056 E=     -405.8714413761 steps=  592 RMS= 0.83900E-03 Markov E=    -409.0558115     t=   731251.1
Qu     181057 E=     -403.9230765539 steps=  504 RMS= 0.94867E-03 Markov E=    -409.0558115     t=   731252.6
Qu     181058 E=     -409.0557864433 steps=  385 RMS= 0.97398E-03 Markov E=    -409.0558115     t=   731253.6
Qu     181059 E=     -405.8714515233 steps=  495 RMS= 0.98414E-03 Markov E=    -409.0557864     t=   731255.1
Qu     181060 E=     -404.2938552057 steps=  624 RMS= 0.98870E-03 Markov E=    -409.0557864     t=   731257.1
Qu     181061 E=     -398.8090842009 steps=  462 RMS= 0.95509E-03 Markov E=    -409.0557864     t=   731258.5
Qu     181062 E=     -403.7817052865 steps=  406 RMS= 0.72454E-03 Markov E=    -409.0557864     t=   731259.6
Qu     181063 E=     -402.1798759847 steps=  377 RMS= 0.91946E-03 Markov E=    -409.0557864     t=   731260.6
Qu     181064 E=     -396.9452552228 steps=  688 RMS= 0.95269E-03 Markov E=    -409.0557864     t=   731262.9
Qu     181065 E=     -402.8209398552 steps=  429 RMS= 0.84746E-03 Markov E=    -409.0557864     t=   731264.1
Qu     181066 E=     -390.9154449206 steps=  789 RMS= 0.94927E-03 Markov E=    -409.0557864     t=   731266.8
Qu     181067 E=     -387.6228749458 steps=  465 RMS= 0.98961E-03 Markov E=    -409.0557864     t=   731268.2
Qu     181068 E=     -405.8714450680 steps=  482 RMS= 0.96831E-03 Markov E=    -409.0557864     t=   731269.6
Qu     181069 E=     -405.8728174236 steps=  675 RMS= 0.98542E-03 Markov E=    -409.0557864     t=   731271.9
Qu     181070 E=     -403.8635194804 steps=  760 RMS= 0.96520E-03 Markov E=    -409.0557864     t=   731274.6
Qu     181071 E=     -404.2950352064 steps=  698 RMS= 0.82179E-03 Markov E=    -409.0557864     t=   731276.9
Qu     181072 E=     -409.0557890793 steps=  453 RMS= 0.96160E-03 Markov E=    -409.0557864     t=   731278.2
Qu     181073 E=     -409.0557912544 steps=  311 RMS= 0.92634E-03 Markov E=    -409.0557891     t=   731279.0
Qu     181074 E=     -409.0558183699 steps=  339 RMS= 0.73471E-03 Markov E=    -409.0557913     t=   731279.9
Qu     181075 E=     -394.7797782112 steps=  834 RMS= 0.60564E-03 Markov E=    -409.0558184     t=   731282.9
Qu     181076 E=     -396.4420868854 steps=  368 RMS= 0.99086E-03 Markov E=    -409.0558184     t=   731283.9
Qu     181077 E=     -389.0594971838 steps=  547 RMS= 0.94986E-03 Markov E=    -409.0558184     t=   731285.5
Qu     181078 E=     -390.7539043537 steps=  499 RMS= 0.71411E-03 Markov E=    -409.0558184     t=   731287.1
Qu     181079 E=     -389.7547004544 steps=  609 RMS= 0.88827E-03 Markov E=    -409.0558184     t=   731289.1
Qu     181080 E=     -389.2271927558 steps=  712 RMS= 0.88024E-03 Markov E=    -409.0558184     t=   731291.5
Qu     181081 E=     -405.8712081938 steps=  718 RMS= 0.99643E-03 Markov E=    -409.0558184     t=   731294.0
Qu     181082 E=     -393.4870539442 steps=  460 RMS= 0.75154E-03 Markov E=    -405.8712082     t=   731295.3
Qu     181083 E=     -401.9904919450 steps=  665 RMS= 0.90085E-03 Markov E=    -405.8712082     t=   731297.6
Qu     181084 E=     -401.9899249321 steps=  610 RMS= 0.90154E-03 Markov E=    -401.9904919     t=   731299.5
Qu     181085 E=     -398.2148827397 steps=  527 RMS= 0.90176E-03 Markov E=    -401.9899249     t=   731301.1
Qu     181086 E=     -401.9899459575 steps=  515 RMS= 0.85087E-03 Markov E=    -401.9899249     t=   731302.7
Qu     181087 E=     -401.9899014678 steps=  347 RMS= 0.99522E-03 Markov E=    -401.9899460     t=   731303.6
Qu     181088 E=     -401.9899464174 steps=  429 RMS= 0.77470E-03 Markov E=    -401.9899015     t=   731304.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181089  did not converge
Qu     181089 E=   406933.3324805251 steps= 6658 RMS= 0.71426E-02 Markov E=    -401.9899464     t=   731334.6
Qu     181090 E=     -376.6895765260 steps=  528 RMS= 0.94089E-03 Markov E=    -401.9899464     t=   731336.3
Qu     181091 E=     -385.9870639691 steps=  965 RMS= 0.98367E-03 Markov E=    -401.9899464     t=   731339.7
Qu     181092 E=     -404.2938620212 steps=  587 RMS= 0.83162E-03 Markov E=    -401.9899464     t=   731341.6
Qu     181093 E=     -384.8580934891 steps=  753 RMS= 0.74333E-03 Markov E=    -404.2938620     t=   731344.1
Qu     181094 E=     -402.4881178128 steps=  597 RMS= 0.92021E-03 Markov E=    -404.2938620     t=   731346.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181095  did not converge
Qu     181095 E=  1740582.6595113260 steps= 7113 RMS= 0.66376E-01 Markov E=    -404.2938620     t=   731378.1
Qu     181096 E=     -405.8714241283 steps=  421 RMS= 0.92997E-03 Markov E=    -404.2938620     t=   731379.3
Qu     181097 E=     -405.8714555604 steps=  416 RMS= 0.92238E-03 Markov E=    -405.8714241     t=   731380.4
Qu     181098 E=     -403.8635357635 steps=  514 RMS= 0.85748E-03 Markov E=    -405.8714556     t=   731382.0
Qu     181099 E=     -396.9452381045 steps=  539 RMS= 0.81244E-03 Markov E=    -405.8714556     t=   731383.7
Qu     181100 E=     -401.9899484721 steps=  784 RMS= 0.94441E-03 Markov E=    -405.8714556     t=   731386.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     181101 E=     -409.0559174418 steps=  689 RMS= 0.86589E-03 Markov E=    -405.8714556     t=   731388.8
Qu     181102 E=     -386.7473246900 steps=  834 RMS= 0.79491E-03 Markov E=    -409.0559174     t=   731391.8
Qu     181103 E=     -401.9898431794 steps=  755 RMS= 0.93214E-03 Markov E=    -409.0559174     t=   731394.4
Qu     181104 E=     -409.0558137267 steps=  476 RMS= 0.60142E-03 Markov E=    -409.0559174     t=   731395.8
Qu     181105 E=     -397.2707751212 steps=  875 RMS= 0.72748E-03 Markov E=    -409.0558137     t=   731398.9
Qu     181106 E=     -382.9798198551 steps=  776 RMS= 0.94686E-03 Markov E=    -409.0558137     t=   731401.6
Qu     181107 E=     -409.0558157379 steps=  333 RMS= 0.87985E-03 Markov E=    -409.0558137     t=   731402.5
Qu     181108 E=     -402.1104838723 steps=  669 RMS= 0.97053E-03 Markov E=    -409.0558157     t=   731404.7
Qu     181109 E=     -390.7174558491 steps=  532 RMS= 0.99718E-03 Markov E=    -409.0558157     t=   731406.4
Qu     181110 E=     -409.0558196412 steps=  508 RMS= 0.94982E-03 Markov E=    -409.0558157     t=   731407.9
Qu     181111 E=     -405.8714245565 steps=  588 RMS= 0.95891E-03 Markov E=    -409.0558196     t=   731409.8
Qu     181112 E=     -397.2287903536 steps=  749 RMS= 0.90212E-03 Markov E=    -409.0558196     t=   731412.4
Qu     181113 E=     -390.0666360913 steps=  421 RMS= 0.83507E-03 Markov E=    -409.0558196     t=   731413.5
WARNING - Quench  181114  did not converge
Qu     181114 E=   971342.6299212829 steps=10000 RMS=  1.0321     Markov E=    -409.0558196     t=   731458.0
Qu     181115 E=     -409.0558059127 steps=  398 RMS= 0.82065E-03 Markov E=    -409.0558196     t=   731459.1
Qu     181116 E=     -407.1586095542 steps=  376 RMS= 0.98200E-03 Markov E=    -409.0558059     t=   731460.1
Qu     181117 E=     -393.6428669087 steps=  854 RMS= 0.72315E-03 Markov E=    -409.0558059     t=   731463.1
Qu     181118 E=     -405.8714515819 steps=  428 RMS= 0.97637E-03 Markov E=    -409.0558059     t=   731464.3
Qu     181119 E=     -393.2531096312 steps=  705 RMS= 0.96461E-03 Markov E=    -409.0558059     t=   731466.7
Qu     181120 E=     -405.8919596305 steps=  894 RMS= 0.86452E-03 Markov E=    -409.0558059     t=   731469.9
Qu     181121 E=     -399.0019044986 steps=  690 RMS= 0.92340E-03 Markov E=    -409.0558059     t=   731472.2
Qu     181122 E=     -395.5176530796 steps=  735 RMS= 0.79606E-03 Markov E=    -409.0558059     t=   731474.8
Qu     181123 E=     -405.8714602481 steps=  858 RMS= 0.71759E-03 Markov E=    -409.0558059     t=   731477.8
Qu     181124 E=     -389.9657956712 steps=  482 RMS= 0.91015E-03 Markov E=    -409.0558059     t=   731479.2
Qu     181125 E=     -404.1933864583 steps=  790 RMS= 0.96995E-03 Markov E=    -409.0558059     t=   731482.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181126  did not converge
Qu     181126 E=   407371.7486434992 steps= 6159 RMS= 0.31940E-02 Markov E=    -409.0558059     t=   731509.8
Qu     181127 E=     -409.0558003366 steps=  440 RMS= 0.97658E-03 Markov E=    -409.0558059     t=   731511.0
Qu     181128 E=     -409.0557758335 steps=  621 RMS= 0.95110E-03 Markov E=    -409.0558003     t=   731513.1
Qu     181129 E=     -403.7326559092 steps=  670 RMS= 0.65456E-03 Markov E=    -409.0557758     t=   731515.3
Qu     181130 E=     -409.0557751043 steps=  462 RMS= 0.92522E-03 Markov E=    -409.0557758     t=   731516.6
Qu     181131 E=     -400.6654250573 steps=  365 RMS= 0.76297E-03 Markov E=    -409.0557751     t=   731517.6
Qu     181132 E=     -405.8714533321 steps=  473 RMS= 0.80086E-03 Markov E=    -409.0557751     t=   731519.0
Qu     181133 E=     -405.8714192953 steps=  666 RMS= 0.97566E-03 Markov E=    -405.8714533     t=   731521.3
Qu     181134 E=     -405.8714506867 steps=  420 RMS= 0.98617E-03 Markov E=    -405.8714193     t=   731522.5
Qu     181135 E=     -409.1034695307 steps=  697 RMS= 0.99074E-03 Markov E=    -405.8714507     t=   731524.9
Qu     181136 E=     -397.2039315554 steps=  755 RMS= 0.55174E-03 Markov E=    -409.1034695     t=   731527.4
Qu     181137 E=     -403.3763803673 steps=  653 RMS= 0.84503E-03 Markov E=    -409.1034695     t=   731529.6
Qu     181138 E=     -393.2979738584 steps=  412 RMS= 0.71615E-03 Markov E=    -409.1034695     t=   731530.7
Qu     181139 E=     3324.0661903051 steps= 1016 RMS= 0.92048E-03 Markov E=    -409.1034695     t=   731534.4
Qu     181140 E=     -409.0557949936 steps=  286 RMS= 0.87226E-03 Markov E=    -409.1034695     t=   731535.1
Qu     181141 E=     -391.3921531359 steps=  797 RMS= 0.92737E-03 Markov E=    -409.0557950     t=   731537.9
Qu     181142 E=     -402.8295105062 steps=  638 RMS= 0.71652E-03 Markov E=    -409.0557950     t=   731540.0
Qu     181143 E=     -401.9899549913 steps=  572 RMS= 0.70648E-03 Markov E=    -409.0557950     t=   731541.8
Qu     181144 E=     -401.7741940477 steps=  699 RMS= 0.77592E-03 Markov E=    -409.0557950     t=   731544.2
Qu     181145 E=     -405.1009748475 steps=  760 RMS= 0.78321E-03 Markov E=    -409.0557950     t=   731546.8
WARNING - Quench  181146  did not converge
Qu     181146 E=  1019780.0940248540 steps=10000 RMS= 0.12023     Markov E=    -409.0557950     t=   731590.7
Qu     181147 E=     -405.8714495825 steps=  496 RMS= 0.99692E-03 Markov E=    -409.0557950     t=   731592.2
Qu     181148 E=     -405.8727881496 steps=  662 RMS= 0.89943E-03 Markov E=    -409.0557950     t=   731594.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181149  did not converge
Qu     181149 E=   405168.6225863572 steps= 4823 RMS= 0.39397E-02 Markov E=    -409.0557950     t=   731616.2
Qu     181150 E=     -392.3497392282 steps=  627 RMS= 0.96399E-03 Markov E=    -409.0557950     t=   731618.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     181151 E=     -406.8312546935 steps=  437 RMS= 0.89863E-03 Markov E=    -409.0557950     t=   731619.5
Qu     181152 E=     -388.1094021331 steps=  575 RMS= 0.95781E-03 Markov E=    -409.0557950     t=   731621.4
Qu     181153 E=     -405.8714099117 steps=  325 RMS= 0.90105E-03 Markov E=    -409.0557950     t=   731622.2
Qu     181154 E=     -400.5952658729 steps=  373 RMS= 0.98984E-03 Markov E=    -409.0557950     t=   731623.2
Qu     181155 E=     -407.2595704390 steps=  590 RMS= 0.98781E-03 Markov E=    -409.0557950     t=   731625.1
Qu     181156 E=     -402.8209412752 steps=  422 RMS= 0.81212E-03 Markov E=    -409.0557950     t=   731626.3
Qu     181157 E=     -404.2938521224 steps=  552 RMS= 0.95068E-03 Markov E=    -402.8209413     t=   731628.0
Qu     181158 E=     -397.8149860548 steps=  411 RMS= 0.88650E-03 Markov E=    -404.2938521     t=   731629.1
Qu     181159 E=     -404.2950644807 steps=  661 RMS= 0.92791E-03 Markov E=    -404.2938521     t=   731631.3
Qu     181160 E=     -402.8209849329 steps=  793 RMS= 0.96683E-03 Markov E=    -404.2950645     t=   731634.1
Qu     181161 E=     -402.8295652482 steps=  804 RMS= 0.58025E-03 Markov E=    -402.8209849     t=   731636.9
Qu     181162 E=     -400.8717267800 steps=  434 RMS= 0.93284E-03 Markov E=    -402.8295652     t=   731638.2
Qu     181163 E=     -384.3919239271 steps=  835 RMS= 0.96286E-03 Markov E=    -402.8295652     t=   731641.1
Qu     181164 E=     -403.6792058315 steps=  388 RMS= 0.92578E-03 Markov E=    -402.8295652     t=   731642.1
Qu     181165 E=     -399.2307040627 steps=  508 RMS= 0.96465E-03 Markov E=    -403.6792058     t=   731643.7
Qu     181166 E=     -407.0094693083 steps=  593 RMS= 0.90129E-03 Markov E=    -403.6792058     t=   731645.6
Qu     181167 E=     -404.8430007764 steps=  556 RMS= 0.79058E-03 Markov E=    -407.0094693     t=   731647.3
Qu     181168 E=     -404.8426412877 steps=  546 RMS= 0.89063E-03 Markov E=    -404.8430008     t=   731649.0
Qu     181169 E=     -403.4645396945 steps=  347 RMS= 0.95184E-03 Markov E=    -404.8426413     t=   731649.9
Qu     181170 E=     -404.2898142613 steps=  473 RMS= 0.93235E-03 Markov E=    -404.8426413     t=   731651.3
Qu     181171 E=     -405.8353644597 steps=  759 RMS= 0.85748E-03 Markov E=    -404.2898143     t=   731654.0
Qu     181172 E=     -405.8349043251 steps=  428 RMS= 0.97036E-03 Markov E=    -405.8353645     t=   731655.2
Qu     181173 E=     -405.8348853752 steps=  414 RMS= 0.85479E-03 Markov E=    -405.8349043     t=   731656.4
Qu     181174 E=     -399.2927078912 steps=  673 RMS= 0.68321E-03 Markov E=    -405.8348854     t=   731658.7
Qu     181175 E=     -404.3742080682 steps=  604 RMS= 0.98598E-03 Markov E=    -405.8348854     t=   731660.7
Qu     181176 E=     -404.4146306598 steps=  794 RMS= 0.90200E-03 Markov E=    -405.8348854     t=   731663.4
Qu     181177 E=     -400.2243380781 steps=  459 RMS= 0.86350E-03 Markov E=    -404.4146307     t=   731664.8
Qu     181178 E=     -404.2898185611 steps=  525 RMS= 0.70218E-03 Markov E=    -404.4146307     t=   731666.4
Qu     181179 E=     -403.2619497813 steps=  510 RMS= 0.92351E-03 Markov E=    -404.2898186     t=   731668.0
Qu     181180 E=     -403.2619418094 steps=  380 RMS= 0.82454E-03 Markov E=    -403.2619498     t=   731669.0
Qu     181181 E=     -403.2619581582 steps=  446 RMS= 0.85034E-03 Markov E=    -403.2619418     t=   731670.3
Qu     181182 E=     -397.4669985026 steps=  671 RMS= 0.95475E-03 Markov E=    -403.2619582     t=   731672.4
Qu     181183 E=     -403.2624753810 steps=  585 RMS= 0.99685E-03 Markov E=    -403.2619582     t=   731674.3
Qu     181184 E=     -403.2630134839 steps=  670 RMS= 0.75079E-03 Markov E=    -403.2624754     t=   731676.5
Qu     181185 E=     -388.2979059900 steps=  466 RMS= 0.87788E-03 Markov E=    -403.2630135     t=   731677.9
Qu     181186 E=     -398.0371562474 steps=  896 RMS= 0.80240E-03 Markov E=    -403.2630135     t=   731681.1
Qu     181187 E=     -398.0235023624 steps=  640 RMS= 0.78570E-03 Markov E=    -403.2630135     t=   731683.2
Qu     181188 E=     -403.2619358970 steps=  444 RMS= 0.96465E-03 Markov E=    -403.2630135     t=   731684.5
Qu     181189 E=     -401.2095133378 steps=  524 RMS= 0.95235E-03 Markov E=    -403.2619359     t=   731686.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181190  did not converge
Qu     181190 E=   407374.2568511025 steps= 5549 RMS= 0.91954E-02 Markov E=    -401.2095133     t=   731711.0
Qu     181191 E=     -401.2095124346 steps=  329 RMS= 0.91354E-03 Markov E=    -401.2095133     t=   731711.9
Qu     181192 E=     -399.5795731677 steps=  456 RMS= 0.91491E-03 Markov E=    -401.2095124     t=   731713.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181193  did not converge
Qu     181193 E=   407373.8750495916 steps= 8753 RMS= 0.72854E-02 Markov E=    -401.2095124     t=   731753.2
Qu     181194 E=     -397.7740814975 steps=  603 RMS= 0.81374E-03 Markov E=    -401.2095124     t=   731755.1
Qu     181195 E=     -390.7447363196 steps=  502 RMS= 0.86499E-03 Markov E=    -401.2095124     t=   731756.7
Qu     181196 E=     -395.7385734051 steps=  559 RMS= 0.66878E-03 Markov E=    -401.2095124     t=   731758.4
Qu     181197 E=     -387.8929324867 steps=  528 RMS= 0.75691E-03 Markov E=    -401.2095124     t=   731760.0
Qu     181198 E=     -401.6171088983 steps=  600 RMS= 0.62418E-03 Markov E=    -401.2095124     t=   731762.0
Qu     181199 E=     -401.6154253583 steps=  472 RMS= 0.89283E-03 Markov E=    -401.6171089     t=   731763.4
Qu     181200 E=     -397.6562487470 steps=  672 RMS= 0.99084E-03 Markov E=    -401.6154254     t=   731765.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     181201 E=     -398.9907904251 steps=  362 RMS= 0.89517E-03 Markov E=    -401.6154254     t=   731766.7
Qu     181202 E=     -396.9052066788 steps=  441 RMS= 0.96600E-03 Markov E=    -401.6154254     t=   731768.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181203  did not converge
Qu     181203 E=  1014158.1791632320 steps= 5065 RMS= 0.11450E-01 Markov E=    -401.6154254     t=   731790.9
Qu     181204 E=     -395.5701712004 steps=  424 RMS= 0.94822E-03 Markov E=    -401.6154254     t=   731792.1
Qu     181205 E=     -398.9908024842 steps=  602 RMS= 0.98337E-03 Markov E=    -401.6154254     t=   731794.1
Qu     181206 E=     -390.5698841336 steps=  510 RMS= 0.93015E-03 Markov E=    -401.6154254     t=   731795.6
Qu     181207 E=     -398.5703754604 steps=  532 RMS= 0.95632E-03 Markov E=    -401.6154254     t=   731797.2
Qu     181208 E=     -395.5702363440 steps=  575 RMS= 0.84076E-03 Markov E=    -401.6154254     t=   731799.1
Qu     181209 E=     -401.6154416097 steps=  362 RMS= 0.95320E-03 Markov E=    -401.6154254     t=   731800.0
Qu     181210 E=     -401.6153894378 steps=  369 RMS= 0.86619E-03 Markov E=    -401.6154416     t=   731801.0
Qu     181211 E=     -400.2710053927 steps=  446 RMS= 0.84759E-03 Markov E=    -401.6153894     t=   731802.3
Qu     181212 E=     -400.2710097990 steps=  311 RMS= 0.98827E-03 Markov E=    -400.2710054     t=   731803.1
Qu     181213 E=     -390.2677957651 steps=  875 RMS= 0.50050E-03 Markov E=    -400.2710098     t=   731806.3
Qu     181214 E=     -400.1891123182 steps=  674 RMS= 0.93145E-03 Markov E=    -400.2710098     t=   731808.5
Qu     181215 E=     -400.3885202802 steps=  628 RMS= 0.72078E-03 Markov E=    -400.1891123     t=   731810.5
Qu     181216 E=     2100.9600867588 steps=  446 RMS= 0.92348E-03 Markov E=    -400.3885203     t=   731811.8
Qu     181217 E=     -400.9522195492 steps=  263 RMS= 0.95461E-03 Markov E=    -400.3885203     t=   731812.4
Qu     181218 E=     -390.1951640174 steps=  671 RMS= 0.95886E-03 Markov E=    -400.9522195     t=   731814.7
Qu     181219 E=     -400.9522836605 steps=  470 RMS= 0.97506E-03 Markov E=    -400.9522195     t=   731816.1
Qu     181220 E=     -398.6364261251 steps=  898 RMS= 0.95223E-03 Markov E=    -400.9522837     t=   731819.3
Qu     181221 E=     -397.8160544871 steps=  481 RMS= 0.96477E-03 Markov E=    -400.9522837     t=   731820.7
Qu     181222 E=     -398.8603991125 steps=  859 RMS= 0.99359E-03 Markov E=    -400.9522837     t=   731823.7
Qu     181223 E=     -402.6654154041 steps=  340 RMS= 0.96615E-03 Markov E=    -400.9522837     t=   731824.5
Qu     181224 E=     -385.6083052821 steps=  669 RMS= 0.77245E-03 Markov E=    -402.6654154     t=   731826.8
Qu     181225 E=     -400.7107376173 steps=  738 RMS= 0.84545E-03 Markov E=    -402.6654154     t=   731829.2
Qu     181226 E=     -402.6655042308 steps=  357 RMS= 0.99728E-03 Markov E=    -402.6654154     t=   731830.2
Qu     181227 E=     -399.9888094689 steps=  562 RMS= 0.83155E-03 Markov E=    -402.6655042     t=   731832.0
WARNING - Quench  181228  did not converge
Qu     181228 E=   912827.5745350602 steps=10000 RMS= 0.11560E-01 Markov E=    -402.6655042     t=   731877.0
Qu     181229 E=     -398.0141596329 steps=  431 RMS= 0.94403E-03 Markov E=    -402.6655042     t=   731878.2
Qu     181230 E=     -398.5695017898 steps=  569 RMS= 0.90537E-03 Markov E=    -402.6655042     t=   731880.0
Qu     181231 E=     -402.6655258025 steps=  356 RMS= 0.81053E-03 Markov E=    -402.6655042     t=   731880.9
Qu     181232 E=     -402.6655300836 steps=  385 RMS= 0.82997E-03 Markov E=    -402.6655258     t=   731882.0
Qu     181233 E=     -402.6655153424 steps=  467 RMS= 0.97690E-03 Markov E=    -402.6655301     t=   731883.3
Qu     181234 E=     -398.0144195241 steps=  468 RMS= 0.83671E-03 Markov E=    -402.6655153     t=   731884.7
Qu     181235 E=     -399.9888578728 steps=  597 RMS= 0.82882E-03 Markov E=    -402.6655153     t=   731886.7
WARNING - Quench  181236  did not converge
Qu     181236 E=   971440.1027010682 steps=10000 RMS=  2.8498     Markov E=    -402.6655153     t=   731931.6
Qu     181237 E=     -399.1339269222 steps=  671 RMS= 0.84969E-03 Markov E=    -402.6655153     t=   731933.8
Qu     181238 E=     -398.0156136543 steps=  726 RMS= 0.99534E-03 Markov E=    -402.6655153     t=   731936.3
Qu     181239 E=     -402.6655266389 steps=  362 RMS= 0.97046E-03 Markov E=    -402.6655153     t=   731937.3
Qu     181240 E=     -389.0180093151 steps=  840 RMS= 0.85426E-03 Markov E=    -402.6655266     t=   731940.3
Qu     181241 E=     -391.5535124700 steps=  982 RMS= 0.99056E-03 Markov E=    -402.6655266     t=   731944.0
Qu     181242 E=     -400.2344055666 steps=  401 RMS= 0.93895E-03 Markov E=    -402.6655266     t=   731945.1
Qu     181243 E=     -402.6654885041 steps=  373 RMS= 0.90950E-03 Markov E=    -402.6655266     t=   731946.1
Qu     181244 E=     -399.5644936609 steps=  492 RMS= 0.95862E-03 Markov E=    -402.6654885     t=   731947.5
Qu     181245 E=     -393.3395706294 steps=  505 RMS= 0.50890E-03 Markov E=    -402.6654885     t=   731949.0
Qu     181246 E=     -395.2677572957 steps=  817 RMS= 0.62681E-03 Markov E=    -402.6654885     t=   731951.9
Qu     181247 E=     -402.6655006772 steps=  459 RMS= 0.81706E-03 Markov E=    -402.6654885     t=   731953.3
Qu     181248 E=     -399.7433549121 steps=  787 RMS= 0.95028E-03 Markov E=    -402.6655007     t=   731956.0
Qu     181249 E=     -393.3286862055 steps=  714 RMS= 0.72448E-03 Markov E=    -402.6655007     t=   731958.5
Qu     181250 E=     -402.6655246219 steps=  335 RMS= 0.78851E-03 Markov E=    -402.6655007     t=   731959.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     181251 E=     -402.6654655202 steps=  437 RMS= 0.98837E-03 Markov E=    -402.6655246     t=   731960.6
Qu     181252 E=     -402.6655289440 steps=  475 RMS= 0.97479E-03 Markov E=    -402.6654655     t=   731962.0
Qu     181253 E=     -383.9916602767 steps=  614 RMS= 0.91512E-03 Markov E=    -402.6655289     t=   731964.1
Qu     181254 E=     -402.6655329455 steps=  465 RMS= 0.90284E-03 Markov E=    -402.6655289     t=   731965.4
Qu     181255 E=     -398.0141442536 steps=  326 RMS= 0.86585E-03 Markov E=    -402.6655329     t=   731966.3
Qu     181256 E=     -382.3098488823 steps=  721 RMS= 0.85210E-03 Markov E=    -402.6655329     t=   731968.6
Qu     181257 E=     -397.1431197454 steps=  506 RMS= 0.87009E-03 Markov E=    -402.6655329     t=   731970.0
Qu     181258 E=     -393.3395670722 steps=  413 RMS= 0.82340E-03 Markov E=    -402.6655329     t=   731971.2
Qu     181259 E=     -393.4193926043 steps=  477 RMS= 0.92158E-03 Markov E=    -402.6655329     t=   731972.6
Qu     181260 E=     -402.6655128770 steps=  362 RMS= 0.85104E-03 Markov E=    -402.6655329     t=   731973.5
Qu     181261 E=     -378.1931038719 steps=  618 RMS= 0.96638E-03 Markov E=    -402.6655129     t=   731975.4
Qu     181262 E=     -400.9522711106 steps=  348 RMS= 0.88917E-03 Markov E=    -402.6655129     t=   731976.4
Qu     181263 E=     -398.0141704230 steps=  601 RMS= 0.95210E-03 Markov E=    -400.9522711     t=   731978.3
Qu     181264 E=     -401.0843584732 steps=  555 RMS= 0.99350E-03 Markov E=    -400.9522711     t=   731980.0
Qu     181265 E=     -390.9942143821 steps=  889 RMS= 0.93513E-03 Markov E=    -401.0843585     t=   731983.3
Qu     181266 E=     -376.4828518131 steps=  483 RMS= 0.91885E-03 Markov E=    -401.0843585     t=   731984.7
Qu     181267 E=     -400.9328457790 steps=  580 RMS= 0.97190E-03 Markov E=    -401.0843585     t=   731986.5
Qu     181268 E=     -396.3474351933 steps=  396 RMS= 0.83240E-03 Markov E=    -400.9328458     t=   731987.6
Qu     181269 E=     -402.7280668451 steps=  576 RMS= 0.96788E-03 Markov E=    -400.9328458     t=   731989.5
Qu     181270 E=     -398.6486954617 steps=  398 RMS= 0.95070E-03 Markov E=    -402.7280668     t=   731990.6
Qu     181271 E=     -400.3576160546 steps=  318 RMS= 0.91758E-03 Markov E=    -402.7280668     t=   731991.4
Qu     181272 E=     -388.6078910014 steps=  735 RMS= 0.88892E-03 Markov E=    -402.7280668     t=   731993.9
Qu     181273 E=     -400.4948125497 steps=  715 RMS= 0.92018E-03 Markov E=    -402.7280668     t=   731996.3
Qu     181274 E=     -400.3576658104 steps=  458 RMS= 0.95903E-03 Markov E=    -402.7280668     t=   731997.6
Qu     181275 E=     -392.0443486592 steps=  703 RMS= 0.87255E-03 Markov E=    -402.7280668     t=   732000.0
WARNING - Quench  181276  did not converge
Qu     181276 E=   971348.7301146406 steps=10000 RMS=  3.8833     Markov E=    -402.7280668     t=   732045.2
Qu     181277 E=     -396.3474310602 steps=  394 RMS= 0.99850E-03 Markov E=    -402.7280668     t=   732046.3
Qu     181278 E=     -402.7280646064 steps=  617 RMS= 0.89566E-03 Markov E=    -402.7280668     t=   732048.4
Qu     181279 E=     -402.0225086262 steps=  360 RMS= 0.94624E-03 Markov E=    -402.7280646     t=   732049.3
Qu     181280 E=     -402.0257083424 steps=  500 RMS= 0.80624E-03 Markov E=    -402.0225086     t=   732050.8
Qu     181281 E=     -402.5284523783 steps=  693 RMS= 0.99849E-03 Markov E=    -402.0257083     t=   732053.1
Qu     181282 E=     -402.4980207297 steps=  416 RMS= 0.81365E-03 Markov E=    -402.5284524     t=   732054.3
Qu     181283 E=     -398.3441072914 steps=  503 RMS= 0.93423E-03 Markov E=    -402.4980207     t=   732055.8
Qu     181284 E=     -402.4980179368 steps=  381 RMS= 0.87886E-03 Markov E=    -402.4980207     t=   732056.8
Qu     181285 E=     -403.0174682325 steps=  600 RMS= 0.94444E-03 Markov E=    -402.4980179     t=   732058.8
Qu     181286 E=     -403.0174698917 steps=  404 RMS= 0.57500E-03 Markov E=    -403.0174682     t=   732059.9
Qu     181287 E=     -404.7051073183 steps=  815 RMS= 0.84610E-03 Markov E=    -403.0174699     t=   732062.8
Qu     181288 E=     -381.1465992103 steps=  794 RMS= 0.73158E-03 Markov E=    -404.7051073     t=   732065.5
Qu     181289 E=     -404.6262958413 steps=  414 RMS= 0.90894E-03 Markov E=    -404.7051073     t=   732066.7
Qu     181290 E=     -382.3563628706 steps=  838 RMS= 0.74162E-03 Markov E=    -404.6262958     t=   732069.5
Qu     181291 E=     -404.6263132919 steps=  713 RMS= 0.71210E-03 Markov E=    -404.6262958     t=   732071.9
Qu     181292 E=     -404.6262844966 steps=  493 RMS= 0.94376E-03 Markov E=    -404.6263133     t=   732073.5
Qu     181293 E=     -404.6263125363 steps=  408 RMS= 0.85028E-03 Markov E=    -404.6262845     t=   732074.6
Qu     181294 E=     -405.1235906589 steps=  502 RMS= 0.89824E-03 Markov E=    -404.6263125     t=   732076.1
Qu     181295 E=     -402.5632796948 steps=  579 RMS= 0.96140E-03 Markov E=    -405.1235907     t=   732078.0
Qu     181296 E=     -398.6274597714 steps=  560 RMS= 0.99560E-03 Markov E=    -402.5632797     t=   732079.7
Qu     181297 E=     -402.6791334176 steps=  809 RMS= 0.98764E-03 Markov E=    -402.5632797     t=   732082.6
Qu     181298 E=     -404.6275510402 steps=  643 RMS= 0.71192E-03 Markov E=    -402.6791334     t=   732084.7
Qu     181299 E=     -404.6263167834 steps=  507 RMS= 0.80293E-03 Markov E=    -404.6275510     t=   732086.3
Qu     181300 E=     -382.6546616986 steps=  957 RMS= 0.89143E-03 Markov E=    -404.6263168     t=   732089.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     181301 E=     -394.7674242216 steps=  913 RMS= 0.91867E-03 Markov E=    -404.6263168     t=   732093.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181302  did not converge
Qu     181302 E=   606383.7798849266 steps= 5803 RMS= 0.81195E-02 Markov E=    -404.6263168     t=   732119.5
Qu     181303 E=     -401.0784912435 steps=  382 RMS= 0.96524E-03 Markov E=    -404.6263168     t=   732120.5
Qu     181304 E=     -385.4934086376 steps=  802 RMS= 0.75737E-03 Markov E=    -404.6263168     t=   732123.3
Qu     181305 E=     -404.6293758788 steps=  618 RMS= 0.99643E-03 Markov E=    -404.6263168     t=   732125.3
Qu     181306 E=     -404.6263105492 steps=  599 RMS= 0.64254E-03 Markov E=    -404.6293759     t=   732127.2
Qu     181307 E=     -401.9218097326 steps=  421 RMS= 0.72051E-03 Markov E=    -404.6263105     t=   732128.4
Qu     181308 E=     -404.6263000415 steps=  695 RMS= 0.72483E-03 Markov E=    -404.6263105     t=   732130.8
Qu     181309 E=     -402.7504245784 steps=  941 RMS= 0.90434E-03 Markov E=    -404.6263000     t=   732134.2
Qu     181310 E=     -404.6265642128 steps=  729 RMS= 0.91407E-03 Markov E=    -404.6263000     t=   732136.7
Qu     181311 E=     -404.6263038867 steps=  673 RMS= 0.77339E-03 Markov E=    -404.6265642     t=   732139.1
Qu     181312 E=     -404.6263104054 steps=  787 RMS= 0.71544E-03 Markov E=    -404.6263039     t=   732141.9
Qu     181313 E=     -394.1353218658 steps= 1227 RMS= 0.76693E-03 Markov E=    -404.6263104     t=   732146.7
Qu     181314 E=     -392.2854952849 steps=  830 RMS= 0.85029E-03 Markov E=    -404.6263104     t=   732149.6
Qu     181315 E=     -404.6262959922 steps=  398 RMS= 0.82551E-03 Markov E=    -404.6263104     t=   732150.7
Qu     181316 E=     3310.6500242828 steps=  795 RMS= 0.97844E-03 Markov E=    -404.6262960     t=   732153.5
Qu     181317 E=     -387.4703348450 steps=  649 RMS= 0.98130E-03 Markov E=    -404.6262960     t=   732155.7
Qu     181318 E=     -401.0475568118 steps=  669 RMS= 0.83406E-03 Markov E=    -404.6262960     t=   732157.9
Qu     181319 E=     -402.0225148156 steps=  513 RMS= 0.88592E-03 Markov E=    -404.6262960     t=   732159.5
Qu     181320 E=     -404.8855268574 steps=  461 RMS= 0.97351E-03 Markov E=    -404.6262960     t=   732160.9
Qu     181321 E=     -391.3056253897 steps=  446 RMS= 0.88225E-03 Markov E=    -404.8855269     t=   732162.1
Qu     181322 E=     -390.6177605737 steps=  643 RMS= 0.90419E-03 Markov E=    -404.8855269     t=   732164.2
WARNING - Quench  181323  did not converge
Qu     181323 E=  1260679.5252436100 steps=10000 RMS=  1.3003     Markov E=    -404.8855269     t=   732210.2
Qu     181324 E=     -404.8855102592 steps=  640 RMS= 0.93948E-03 Markov E=    -404.8855269     t=   732212.3
Qu     181325 E=     -399.0924968130 steps=  527 RMS= 0.99748E-03 Markov E=    -404.8855103     t=   732214.0
Qu     181326 E=     -372.8855029504 steps=  905 RMS= 0.59710E-03 Markov E=    -404.8855103     t=   732217.2
Qu     181327 E=     -401.2710597211 steps=  703 RMS= 0.77751E-03 Markov E=    -404.8855103     t=   732219.6
Qu     181328 E=     -402.5632904683 steps=  490 RMS= 0.67748E-03 Markov E=    -404.8855103     t=   732221.0
Qu     181329 E=     -403.0174628259 steps=  684 RMS= 0.70371E-03 Markov E=    -402.5632905     t=   732223.4
Qu     181330 E=     -403.0174722449 steps=  405 RMS= 0.97665E-03 Markov E=    -403.0174628     t=   732224.5
Qu     181331 E=     -392.5969830900 steps=  665 RMS= 0.91247E-03 Markov E=    -403.0174722     t=   732226.7
Qu     181332 E=     -403.0174680227 steps=  437 RMS= 0.81735E-03 Markov E=    -403.0174722     t=   732228.0
Qu     181333 E=     -384.9618519549 steps=  536 RMS= 0.84818E-03 Markov E=    -403.0174680     t=   732229.6
Qu     181334 E=     -385.3002725615 steps=  764 RMS= 0.93658E-03 Markov E=    -403.0174680     t=   732232.2
Qu     181335 E=     -400.9738815269 steps= 1235 RMS= 0.94888E-03 Markov E=    -403.0174680     t=   732236.9
Qu     181336 E=     -403.0174784423 steps=  414 RMS= 0.69110E-03 Markov E=    -403.0174680     t=   732238.1
Qu     181337 E=     -389.4767854170 steps=  569 RMS= 0.94702E-03 Markov E=    -403.0174784     t=   732239.9
Qu     181338 E=     -397.3075912546 steps=  587 RMS= 0.78390E-03 Markov E=    -403.0174784     t=   732241.8
Qu     181339 E=     -404.6262904054 steps=  627 RMS= 0.85706E-03 Markov E=    -403.0174784     t=   732243.9
Qu     181340 E=     -385.9934898525 steps=  731 RMS= 0.98648E-03 Markov E=    -404.6262904     t=   732246.4
Qu     181341 E=     -404.6255015511 steps=  351 RMS= 0.96717E-03 Markov E=    -404.6262904     t=   732247.3
Qu     181342 E=     -402.5632707376 steps=  688 RMS= 0.81294E-03 Markov E=    -404.6255016     t=   732249.7
Qu     181343 E=     -402.5632771163 steps=  459 RMS= 0.89487E-03 Markov E=    -402.5632707     t=   732251.0
Qu     181344 E=     2767.7504251938 steps=  597 RMS= 0.59270E-03 Markov E=    -402.5632771     t=   732253.0
Qu     181345 E=     -402.5632481058 steps=  731 RMS= 0.98617E-03 Markov E=    -402.5632771     t=   732255.6
Qu     181346 E=     -389.3632920253 steps=  643 RMS= 0.88406E-03 Markov E=    -402.5632481     t=   732257.7
Qu     181347 E=     -402.5632657371 steps=  384 RMS= 0.98001E-03 Markov E=    -402.5632481     t=   732258.7
Qu     181348 E=     -404.9283710613 steps=  648 RMS= 0.78095E-03 Markov E=    -402.5632657     t=   732260.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181349  did not converge
Qu     181349 E=  1033965.8999201060 steps= 8482 RMS= 0.17273E-01 Markov E=    -404.9283711     t=   732298.7
WARNING - Quench  181350  did not converge
Qu     181350 E=   389269.9136803396 steps=10000 RMS= 0.29992     Markov E=    -404.9283711     t=   732342.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     181351 E=     -404.8855219443 steps=  503 RMS= 0.75381E-03 Markov E=    -404.9283711     t=   732344.3
Qu     181352 E=     -404.8855119964 steps=  345 RMS= 0.91413E-03 Markov E=    -404.8855219     t=   732345.2
Qu     181353 E=     -405.0811328199 steps=  513 RMS= 0.94146E-03 Markov E=    -404.8855120     t=   732346.8
Qu     181354 E=     -405.1235704720 steps=  589 RMS= 0.92622E-03 Markov E=    -405.0811328     t=   732348.7
Qu     181355 E=     -408.4802201498 steps=  565 RMS= 0.86548E-03 Markov E=    -405.1235705     t=   732350.5
WARNING - Quench  181356  did not converge
Qu     181356 E=  2505592.2864992800 steps=10000 RMS=  6.6257     Markov E=    -408.4802201     t=   732395.5
Qu     181357 E=     -408.4800241038 steps=  315 RMS= 0.98257E-03 Markov E=    -408.4802201     t=   732396.4
Qu     181358 E=     -408.4800570859 steps=  435 RMS= 0.67993E-03 Markov E=    -408.4800241     t=   732397.6
Qu     181359 E=     -390.0270666956 steps=  487 RMS= 0.67418E-03 Markov E=    -408.4800571     t=   732399.0
Qu     181360 E=     2104.2535553762 steps=  639 RMS= 0.79812E-03 Markov E=    -408.4800571     t=   732401.1
Qu     181361 E=     -408.4800469523 steps=  579 RMS= 0.95007E-03 Markov E=    -408.4800571     t=   732403.0
Qu     181362 E=     -408.4800540371 steps=  387 RMS= 0.91039E-03 Markov E=    -408.4800470     t=   732404.0
Qu     181363 E=     -408.0018412818 steps=  416 RMS= 0.98591E-03 Markov E=    -408.4800540     t=   732405.2
Qu     181364 E=     -408.0018448474 steps=  345 RMS= 0.77920E-03 Markov E=    -408.0018413     t=   732406.1
Qu     181365 E=     -397.1739790134 steps=  563 RMS= 0.93508E-03 Markov E=    -408.0018448     t=   732407.8
Qu     181366 E=     -408.0018428057 steps=  593 RMS= 0.97976E-03 Markov E=    -408.0018448     t=   732409.8
Qu     181367 E=     -382.7417782927 steps=  629 RMS= 0.99020E-03 Markov E=    -408.0018428     t=   732411.9
Qu     181368 E=     -402.9986699183 steps=  487 RMS= 0.66384E-03 Markov E=    -408.0018428     t=   732413.3
Qu     181369 E=     -408.0133857572 steps=  736 RMS= 0.99678E-03 Markov E=    -408.0018428     t=   732415.8
Qu     181370 E=     -397.8302733751 steps=  440 RMS= 0.94718E-03 Markov E=    -408.0133858     t=   732417.1
Qu     181371 E=     -408.0018316295 steps=  363 RMS= 0.92028E-03 Markov E=    -408.0133858     t=   732418.1
Qu     181372 E=     -408.0018305884 steps=  323 RMS= 0.86983E-03 Markov E=    -408.0018316     t=   732418.9
Qu     181373 E=     -408.0048986785 steps=  846 RMS= 0.81821E-03 Markov E=    -408.0018306     t=   732421.9
WARNING - Quench  181374  did not converge
Qu     181374 E=  1045304.8616138950 steps=10000 RMS=  9.0913     Markov E=    -408.0048987     t=   732466.0
Qu     181375 E=     -390.0496134839 steps=  760 RMS= 0.92330E-03 Markov E=    -408.0048987     t=   732468.6
Qu     181376 E=     -408.0021771181 steps=  780 RMS= 0.90148E-03 Markov E=    -408.0048987     t=   732471.4
Qu     181377 E=     -391.8494582163 steps=  710 RMS= 0.86371E-03 Markov E=    -408.0021771     t=   732473.8
Qu     181378 E=     -396.2665102273 steps=  644 RMS= 0.97637E-03 Markov E=    -408.0021771     t=   732475.9
Qu     181379 E=     -408.0133994437 steps=  807 RMS= 0.87167E-03 Markov E=    -408.0021771     t=   732478.8
Qu     181380 E=     -408.4800625199 steps=  504 RMS= 0.98339E-03 Markov E=    -408.0133994     t=   732480.3
Qu     181381 E=     -408.4800457500 steps=  456 RMS= 0.87645E-03 Markov E=    -408.4800625     t=   732481.6
Qu     181382 E=     -403.4603307816 steps=  632 RMS= 0.87560E-03 Markov E=    -408.4800457     t=   732483.6
Qu     181383 E=     -400.3401263252 steps=  798 RMS= 0.52463E-03 Markov E=    -403.4603308     t=   732486.5
Qu     181384 E=     2918.7820061415 steps=  500 RMS= 0.90754E-03 Markov E=    -403.4603308     t=   732488.0
Qu     181385 E=     -403.4709472451 steps=  657 RMS= 0.94526E-03 Markov E=    -403.4603308     t=   732490.1
Qu     181386 E=     -370.6503581319 steps=  938 RMS= 0.62493E-03 Markov E=    -403.4709472     t=   732493.5
WARNING - Quench  181387  did not converge
Qu     181387 E=   414172.2602087904 steps=10000 RMS= 0.23241     Markov E=    -403.4709472     t=   732537.3
Qu     181388 E=     -403.4698420817 steps= 1111 RMS= 0.77738E-03 Markov E=    -403.4709472     t=   732541.3
Qu     181389 E=     -403.4697786571 steps=  347 RMS= 0.93319E-03 Markov E=    -403.4698421     t=   732542.2
Qu     181390 E=     -386.1997600009 steps= 1251 RMS= 0.90100E-03 Markov E=    -403.4697787     t=   732547.1
Qu     181391 E=     -408.4800677435 steps=  918 RMS= 0.44035E-03 Markov E=    -403.4697787     t=   732550.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181392  did not converge
Qu     181392 E=  1046889.9209781030 steps=  138 RMS=  255.49     Markov E=    -408.4800677     t=   732551.4
Qu     181393 E=     -401.8458319245 steps=  908 RMS= 0.82181E-03 Markov E=    -408.4800677     t=   732554.6
Qu     181394 E=     -408.4800492712 steps=  456 RMS= 0.81473E-03 Markov E=    -408.4800677     t=   732555.9
Qu     181395 E=     -398.6837944907 steps=  744 RMS= 0.99904E-03 Markov E=    -408.4800493     t=   732558.5
Qu     181396 E=     -408.2178148285 steps=  743 RMS= 0.94272E-03 Markov E=    -408.4800493     t=   732561.1
Qu     181397 E=     -409.1213285872 steps=  528 RMS= 0.83124E-03 Markov E=    -408.2178148     t=   732562.7
Qu     181398 E=     -395.1680077809 steps=  520 RMS= 0.98348E-03 Markov E=    -409.1213286     t=   732564.3
Qu     181399 E=     -409.1228014655 steps=  837 RMS= 0.83157E-03 Markov E=    -409.1213286     t=   732567.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181400  did not converge
Qu     181400 E=     -386.5475631327 steps=  995 RMS= 0.22108E-02 Markov E=    -409.1228015     t=   732570.9
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench  181401  did not converge
Qu     181401 E=   561211.7969402610 steps=10000 RMS= 0.27298     Markov E=    -409.1228015     t=   732616.2
Qu     181402 E=     -405.1731362708 steps=  725 RMS= 0.86591E-03 Markov E=    -409.1228015     t=   732618.7
Qu     181403 E=     -387.5316729697 steps=  862 RMS= 0.91881E-03 Markov E=    -409.1228015     t=   732621.7
Qu     181404 E=     -409.1228115540 steps=  669 RMS= 0.83176E-03 Markov E=    -409.1228015     t=   732624.0
Qu     181405 E=     -409.1227904944 steps=  750 RMS= 0.95695E-03 Markov E=    -409.1228116     t=   732626.7
Qu     181406 E=     -408.7683190892 steps=  851 RMS= 0.59254E-03 Markov E=    -409.1227905     t=   732629.7
Qu     181407 E=     -399.8967065499 steps=  667 RMS= 0.93731E-03 Markov E=    -408.7683191     t=   732632.0
Qu     181408 E=     -406.2992021879 steps=  907 RMS= 0.79181E-03 Markov E=    -408.7683191     t=   732635.3
Qu     181409 E=     -398.7917016774 steps= 1315 RMS= 0.98766E-03 Markov E=    -406.2992022     t=   732640.3
Qu     181410 E=     -406.2991665239 steps=  571 RMS= 0.78707E-03 Markov E=    -406.2992022     t=   732642.1
Qu     181411 E=     2975.0349061654 steps=  574 RMS= 0.96124E-03 Markov E=    -406.2991665     t=   732643.9
Qu     181412 E=     -406.2991899240 steps=  461 RMS= 0.97446E-03 Markov E=    -406.2991665     t=   732645.3
Qu     181413 E=     -406.1356610910 steps=  913 RMS= 0.56241E-03 Markov E=    -406.2991899     t=   732648.6
Qu     181414 E=     -409.3380460331 steps=  484 RMS= 0.85123E-03 Markov E=    -406.1356611     t=   732650.0
Qu     181415 E=     -387.9840408511 steps=  842 RMS= 0.63061E-03 Markov E=    -409.3380460     t=   732653.0
Qu     181416 E=     -406.5407893835 steps=  798 RMS= 0.94870E-03 Markov E=    -409.3380460     t=   732655.8
Qu     181417 E=     -406.0752018031 steps=  958 RMS= 0.76926E-03 Markov E=    -409.3380460     t=   732659.4
Qu     181418 E=     -389.6480970336 steps= 1213 RMS= 0.81189E-03 Markov E=    -409.3380460     t=   732663.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181419  did not converge
Qu     181419 E=  1459124.5970467530 steps= 7902 RMS= 0.49019E-01 Markov E=    -409.3380460     t=   732700.0
Qu     181420 E=     -403.0420532724 steps=  578 RMS= 0.92138E-03 Markov E=    -409.3380460     t=   732701.9
Qu     181421 E=     -396.7772168331 steps=  826 RMS= 0.82124E-03 Markov E=    -409.3380460     t=   732704.9
Qu     181422 E=     -393.0114941570 steps=  849 RMS= 0.59962E-03 Markov E=    -409.3380460     t=   732707.9
Qu     181423 E=     -406.1954484052 steps=  517 RMS= 0.85739E-03 Markov E=    -409.3380460     t=   732709.5
Qu     181424 E=     -409.5202397427 steps=  319 RMS= 0.63515E-03 Markov E=    -409.3380460     t=   732710.4
Qu     181425 E=     -399.0969189176 steps=  545 RMS= 0.90440E-03 Markov E=    -409.5202397     t=   732712.1
Qu     181426 E=     -409.5202172368 steps=  523 RMS= 0.92853E-03 Markov E=    -409.5202397     t=   732713.7
Qu     181427 E=     -397.2115614182 steps=  880 RMS= 0.70857E-03 Markov E=    -409.5202172     t=   732716.9
Qu     181428 E=     -391.3276542089 steps=  942 RMS= 0.99993E-03 Markov E=    -409.5202172     t=   732720.2
Qu     181429 E=     -375.7377396995 steps=  651 RMS= 0.66856E-03 Markov E=    -409.5202172     t=   732722.5
Qu     181430 E=     -399.0969315930 steps=  910 RMS= 0.74435E-03 Markov E=    -409.5202172     t=   732725.8
Qu     181431 E=     2984.0017997225 steps=  715 RMS= 0.74752E-03 Markov E=    -409.5202172     t=   732728.2
Qu     181432 E=     -409.5202419314 steps=  486 RMS= 0.87049E-03 Markov E=    -409.5202172     t=   732729.6
Qu     181433 E=     -409.0749486101 steps=  473 RMS= 0.99692E-03 Markov E=    -409.5202419     t=   732731.1
Qu     181434 E=     -397.2444705892 steps=  551 RMS= 0.99675E-03 Markov E=    -409.0749486     t=   732732.8
Qu     181435 E=     -409.0749639202 steps=  591 RMS= 0.76980E-03 Markov E=    -409.0749486     t=   732734.7
Qu     181436 E=     -409.0749594646 steps=  440 RMS= 0.73636E-03 Markov E=    -409.0749639     t=   732736.0
Qu     181437 E=     -409.3925384411 steps=  422 RMS= 0.97489E-03 Markov E=    -409.0749595     t=   732737.2
Qu     181438 E=     -407.0904600756 steps=  597 RMS= 0.95351E-03 Markov E=    -409.3925384     t=   732739.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181439  did not converge
Qu     181439 E=   390961.1092917428 steps= 8629 RMS= 0.63425E-02 Markov E=    -409.3925384     t=   732778.6
Qu     181440 E=     -385.4085571681 steps=  714 RMS= 0.99569E-03 Markov E=    -409.3925384     t=   732781.1
WARNING - Quench  181441  did not converge
Qu     181441 E=   971344.4300741163 steps=10000 RMS= 0.57965     Markov E=    -409.3925384     t=   732826.8
Qu     181442 E=     -401.6268889689 steps=  851 RMS= 0.86784E-03 Markov E=    -409.3925384     t=   732829.9
Qu     181443 E=     -398.9039370061 steps=  743 RMS= 0.89182E-03 Markov E=    -409.3925384     t=   732832.4
Qu     181444 E=     -407.0916517735 steps=  937 RMS= 0.86886E-03 Markov E=    -409.3925384     t=   732835.9
Qu     181445 E=     -390.7063482120 steps=  750 RMS= 0.61646E-03 Markov E=    -409.3925384     t=   732838.4
Qu     181446 E=     -409.6412364105 steps=  812 RMS= 0.80978E-03 Markov E=    -409.3925384     t=   732841.2
Qu     181447 E=     -399.6999424849 steps=  656 RMS= 0.95707E-03 Markov E=    -409.6412364     t=   732843.4
Qu     181448 E=     -407.8916356485 steps=  424 RMS= 0.86594E-03 Markov E=    -409.6412364     t=   732844.6
Qu     181449 E=     -402.6496494058 steps=  507 RMS= 0.93866E-03 Markov E=    -407.8916356     t=   732846.2
Qu     181450 E=     -389.0296105905 steps=  771 RMS= 0.74787E-03 Markov E=    -407.8916356     t=   732848.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     181451 E=     -404.1916429249 steps=  715 RMS= 0.85949E-03 Markov E=    -407.8916356     t=   732851.3
Qu     181452 E=     -401.2778739546 steps=  896 RMS= 0.93707E-03 Markov E=    -407.8916356     t=   732854.5
Qu     181453 E=     -399.2929307405 steps=  391 RMS= 0.87967E-03 Markov E=    -407.8916356     t=   732855.5
Qu     181454 E=     -409.2995205070 steps=  355 RMS= 0.92465E-03 Markov E=    -407.8916356     t=   732856.5
Qu     181455 E=     -385.5008798963 steps= 1230 RMS= 0.95156E-03 Markov E=    -409.2995205     t=   732861.0
Qu     181456 E=     -404.5574504890 steps=  752 RMS= 0.83077E-03 Markov E=    -409.2995205     t=   732863.6
Qu     181457 E=     -406.1337482823 steps=  480 RMS= 0.96871E-03 Markov E=    -409.2995205     t=   732865.1
Qu     181458 E=     -406.1341121310 steps=  592 RMS= 0.93140E-03 Markov E=    -406.1337483     t=   732867.0
Qu     181459 E=     -406.1339158063 steps=  765 RMS= 0.87673E-03 Markov E=    -406.1341121     t=   732869.6
Qu     181460 E=     -409.3782744644 steps=  963 RMS= 0.66376E-03 Markov E=    -406.1339158     t=   732873.2
Qu     181461 E=     -409.2995384916 steps=  297 RMS= 0.92635E-03 Markov E=    -409.3782745     t=   732873.9
Qu     181462 E=     -402.7446961487 steps=  791 RMS= 0.97119E-03 Markov E=    -409.2995385     t=   732876.6
Qu     181463 E=     -391.2352720108 steps=  994 RMS= 0.85208E-03 Markov E=    -409.2995385     t=   732880.3
Qu     181464 E=     -401.5202506093 steps=  786 RMS= 0.84915E-03 Markov E=    -409.2995385     t=   732883.1
Qu     181465 E=     -399.3993805204 steps=  411 RMS= 0.90665E-03 Markov E=    -409.2995385     t=   732884.2
Qu     181466 E=     -401.5198453718 steps= 1577 RMS= 0.91658E-03 Markov E=    -409.2995385     t=   732890.6
Qu     181467 E=     -402.9030370692 steps=  628 RMS= 0.88894E-03 Markov E=    -409.2995385     t=   732892.6
Qu     181468 E=     -409.8131419563 steps=  354 RMS= 0.93834E-03 Markov E=    -409.2995385     t=   732893.6
Qu     181469 E=     -404.2754176673 steps=  419 RMS= 0.94000E-03 Markov E=    -409.8131420     t=   732894.7
Qu     181470 E=     -382.9774335595 steps=  482 RMS= 0.94884E-03 Markov E=    -409.8131420     t=   732896.1
Qu     181471 E=     -393.3329604377 steps=  698 RMS= 0.94064E-03 Markov E=    -409.8131420     t=   732898.5
Qu     181472 E=     -400.0632965695 steps=  826 RMS= 0.98959E-03 Markov E=    -409.8131420     t=   732901.4
Qu     181473 E=     -391.2277436889 steps=  588 RMS= 0.96980E-03 Markov E=    -409.8131420     t=   732903.4
Qu     181474 E=     -409.8128669539 steps=  444 RMS= 0.94262E-03 Markov E=    -409.8131420     t=   732904.7
Qu     181475 E=     -404.5183747290 steps=  582 RMS= 0.84775E-03 Markov E=    -409.8128670     t=   732906.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181476  did not converge
Qu     181476 E=  1011019.6239881220 steps= 7613 RMS= 0.21460E-01 Markov E=    -409.8128670     t=   732940.6
Qu     181477 E=     -409.8128611008 steps=  350 RMS= 0.96926E-03 Markov E=    -409.8128670     t=   732941.5
Qu     181478 E=     -392.5296079428 steps=  721 RMS= 0.82346E-03 Markov E=    -409.8128611     t=   732944.0
Qu     181479 E=     -405.4271683563 steps=  546 RMS= 0.97136E-03 Markov E=    -409.8128611     t=   732945.8
Qu     181480 E=     3314.6825823980 steps=  917 RMS= 0.71001E-03 Markov E=    -409.8128611     t=   732949.1
Qu     181481 E=     -406.6244943360 steps=  650 RMS= 0.56640E-03 Markov E=    -409.8128611     t=   732951.3
Qu     181482 E=     -397.0623303834 steps=  660 RMS= 0.97394E-03 Markov E=    -409.8128611     t=   732953.5
Qu     181483 E=     -396.5880228279 steps= 1055 RMS= 0.94449E-03 Markov E=    -409.8128611     t=   732957.3
Qu     181484 E=     -397.8997654022 steps=  636 RMS= 0.93143E-03 Markov E=    -409.8128611     t=   732959.5
Qu     181485 E=     -409.8128714636 steps=  363 RMS= 0.72680E-03 Markov E=    -409.8128611     t=   732960.4
Qu     181486 E=     -407.0910350132 steps=  720 RMS= 0.95366E-03 Markov E=    -409.8128715     t=   732962.9
Qu     181487 E=     -402.9031219323 steps=  677 RMS= 0.95809E-03 Markov E=    -409.8128715     t=   732965.2
Qu     181488 E=     -407.0904857145 steps=  632 RMS= 0.93945E-03 Markov E=    -409.8128715     t=   732967.3
Qu     181489 E=     -409.8148742341 steps=  971 RMS= 0.78401E-03 Markov E=    -409.8128715     t=   732970.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181490  did not converge
Qu     181490 E=     -404.5400028330 steps=  993 RMS= 0.21999E-01 Markov E=    -409.8148742     t=   732974.7
Qu     181491 E=     -396.2927279560 steps=  848 RMS= 0.96477E-03 Markov E=    -409.8148742     t=   732977.7
Qu     181492 E=     -398.6281862230 steps=  665 RMS= 0.80733E-03 Markov E=    -409.8148742     t=   732980.0
Qu     181493 E=     -401.6825630866 steps=  597 RMS= 0.83427E-03 Markov E=    -409.8148742     t=   732981.9
Qu     181494 E=     -390.8434517064 steps=  878 RMS= 0.97892E-03 Markov E=    -401.6825631     t=   732985.2
Qu     181495 E=     -395.4540398093 steps= 1584 RMS= 0.67411E-03 Markov E=    -401.6825631     t=   732991.5
Qu     181496 E=     -402.8410577885 steps=  614 RMS= 0.84598E-03 Markov E=    -401.6825631     t=   732993.5
Qu     181497 E=     -403.1766635262 steps=  674 RMS= 0.75115E-03 Markov E=    -402.8410578     t=   732995.8
Qu     181498 E=     -401.0725808994 steps=  827 RMS= 0.84697E-03 Markov E=    -403.1766635     t=   732998.7
Qu     181499 E=     -402.8410402726 steps=  398 RMS= 0.90506E-03 Markov E=    -401.0725809     t=   732999.8
Qu     181500 E=     -403.2609153854 steps=  405 RMS= 0.99881E-03 Markov E=    -402.8410403     t=   733000.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     181501 E=     -386.8722230656 steps=  503 RMS= 0.94528E-03 Markov E=    -403.2609154     t=   733002.5
Qu     181502 E=     -403.5027028217 steps=  536 RMS= 0.80799E-03 Markov E=    -403.2609154     t=   733004.2
WARNING - Quench  181503  did not converge
Qu     181503 E=  1063066.9562793130 steps=10000 RMS= 0.21593     Markov E=    -403.5027028     t=   733049.0
Qu     181504 E=     -385.0239511568 steps=  562 RMS= 0.94262E-03 Markov E=    -403.5027028     t=   733050.8
Qu     181505 E=     -404.6956148016 steps=  676 RMS= 0.94118E-03 Markov E=    -403.5027028     t=   733053.1
Qu     181506 E=     -396.1444362668 steps=  856 RMS= 0.94709E-03 Markov E=    -404.6956148     t=   733056.3
Qu     181507 E=     -386.4271467729 steps= 1523 RMS= 0.81934E-03 Markov E=    -404.6956148     t=   733062.3
Qu     181508 E=     -398.3036196552 steps=  500 RMS= 0.81301E-03 Markov E=    -404.6956148     t=   733063.8
Qu     181509 E=     -400.6152992341 steps=  651 RMS= 0.96279E-03 Markov E=    -404.6956148     t=   733065.9
Qu     181510 E=     -406.9475746763 steps=  813 RMS= 0.68042E-03 Markov E=    -404.6956148     t=   733068.8
Qu     181511 E=     -404.1922490576 steps=  573 RMS= 0.98073E-03 Markov E=    -406.9475747     t=   733070.7
Qu     181512 E=     -403.1817799736 steps=  408 RMS= 0.89644E-03 Markov E=    -406.9475747     t=   733071.9
Qu     181513 E=     -387.2683999784 steps=  795 RMS= 0.69451E-03 Markov E=    -406.9475747     t=   733074.6
Qu     181514 E=     -387.3929947853 steps=  405 RMS= 0.98264E-03 Markov E=    -406.9475747     t=   733075.7
Qu     181515 E=     -397.4085357672 steps=  536 RMS= 0.85944E-03 Markov E=    -406.9475747     t=   733077.4
Qu     181516 E=     -396.1454942453 steps=  922 RMS= 0.76783E-03 Markov E=    -406.9475747     t=   733080.7
Qu     181517 E=     -402.1942160599 steps=  759 RMS= 0.90937E-03 Markov E=    -406.9475747     t=   733083.3
Qu     181518 E=     -406.6324259178 steps=  353 RMS= 0.97834E-03 Markov E=    -406.9475747     t=   733084.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181519  did not converge
Qu     181519 E=  1697939.5214956510 steps= 8080 RMS= 0.17481E-01 Markov E=    -406.6324259     t=   733120.5
Qu     181520 E=     -395.4159107634 steps=  630 RMS= 0.97837E-03 Markov E=    -406.6324259     t=   733122.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181521  did not converge
Qu     181521 E=     -386.0740415387 steps=  997 RMS= 0.67263E-01 Markov E=    -406.6324259     t=   733126.3
Qu     181522 E=     -399.4422544197 steps=  397 RMS= 0.99099E-03 Markov E=    -406.6324259     t=   733127.4
Qu     181523 E=     -402.8883968002 steps=  843 RMS= 0.93479E-03 Markov E=    -406.6324259     t=   733130.4
Qu     181524 E=     -404.4662162165 steps=  341 RMS= 0.98209E-03 Markov E=    -406.6324259     t=   733131.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181525  did not converge
Qu     181525 E=   416789.8862391553 steps= 8556 RMS= 0.34316E-02 Markov E=    -404.4662162     t=   733169.5
WARNING - Quench  181526  did not converge
Qu     181526 E=   418579.8223005355 steps=10000 RMS= 0.53621E-01 Markov E=    -404.4662162     t=   733215.2
Qu     181527 E=     -401.4661378473 steps=  748 RMS= 0.86968E-03 Markov E=    -404.4662162     t=   733217.9
Qu     181528 E=     -404.4662410096 steps=  581 RMS= 0.92681E-03 Markov E=    -404.4662162     t=   733219.8
Qu     181529 E=     -399.7705685790 steps=  721 RMS= 0.73477E-03 Markov E=    -404.4662410     t=   733222.3
Qu     181530 E=     -402.2250060259 steps=  725 RMS= 0.77500E-03 Markov E=    -404.4662410     t=   733224.7
Qu     181531 E=     -394.6179408323 steps=  549 RMS= 0.97878E-03 Markov E=    -402.2250060     t=   733226.5
Qu     181532 E=     -395.3768273581 steps=  445 RMS= 0.97634E-03 Markov E=    -402.2250060     t=   733227.7
Qu     181533 E=     -391.5242317860 steps=  893 RMS= 0.93851E-03 Markov E=    -402.2250060     t=   733230.9
Qu     181534 E=     -406.5248694321 steps=  475 RMS= 0.98886E-03 Markov E=    -402.2250060     t=   733232.4
Qu     181535 E=     -404.4661277512 steps=  474 RMS= 0.92264E-03 Markov E=    -406.5248694     t=   733233.7
Qu     181536 E=     -396.4522805641 steps=  881 RMS= 0.87247E-03 Markov E=    -406.5248694     t=   733236.9
Qu     181537 E=     -390.6463196720 steps=  762 RMS= 0.75702E-03 Markov E=    -406.5248694     t=   733239.5
Qu     181538 E=     -392.2949199106 steps=  874 RMS= 0.96709E-03 Markov E=    -406.5248694     t=   733242.7
Qu     181539 E=     -395.3768689468 steps=  690 RMS= 0.85856E-03 Markov E=    -406.5248694     t=   733245.1
Qu     181540 E=     3313.1851278439 steps=  999 RMS= 0.75179E-03 Markov E=    -406.5248694     t=   733248.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181541  did not converge
Qu     181541 E=  1639597.4495551570 steps= 7937 RMS= 0.28748E-01 Markov E=    -406.5248694     t=   733284.6
Qu     181542 E=     -404.5998466246 steps=  633 RMS= 0.99053E-03 Markov E=    -406.5248694     t=   733286.8
Qu     181543 E=     -401.4661465626 steps=  604 RMS= 0.97442E-03 Markov E=    -404.5998466     t=   733288.8
Qu     181544 E=     -406.1380056124 steps=  538 RMS= 0.82218E-03 Markov E=    -404.5998466     t=   733290.5
Qu     181545 E=     -399.4569225852 steps=  694 RMS= 0.63129E-03 Markov E=    -406.1380056     t=   733292.8
Qu     181546 E=     -404.5998694449 steps=  432 RMS= 0.92957E-03 Markov E=    -406.1380056     t=   733294.1
Qu     181547 E=     -390.7108745165 steps=  800 RMS= 0.94500E-03 Markov E=    -406.1380056     t=   733296.9
Qu     181548 E=     -406.5248748477 steps=  523 RMS= 0.96402E-03 Markov E=    -406.1380056     t=   733298.5
Qu     181549 E=     -389.4613977367 steps=  784 RMS= 0.97299E-03 Markov E=    -406.5248748     t=   733301.1
Qu     181550 E=     -391.3887189021 steps=  705 RMS= 0.59227E-03 Markov E=    -406.5248748     t=   733303.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     181551 E=     -406.5249743039 steps=  612 RMS= 0.96125E-03 Markov E=    -406.5248748     t=   733305.6
Qu     181552 E=     -397.1152257284 steps=  532 RMS= 0.88636E-03 Markov E=    -406.5249743     t=   733307.3
Qu     181553 E=     -393.9706611037 steps=  634 RMS= 0.87987E-03 Markov E=    -406.5249743     t=   733309.4
Qu     181554 E=     -383.8585299316 steps=  898 RMS= 0.60359E-03 Markov E=    -406.5249743     t=   733312.7
Qu     181555 E=     -405.0765144706 steps=  929 RMS= 0.78247E-03 Markov E=    -406.5249743     t=   733316.2
Qu     181556 E=     -376.4121383446 steps=  673 RMS= 0.79023E-03 Markov E=    -406.5249743     t=   733318.3
Qu     181557 E=     -406.5248722233 steps=  377 RMS= 0.93928E-03 Markov E=    -406.5249743     t=   733319.3
Qu     181558 E=     -383.7263883423 steps=  654 RMS= 0.93649E-03 Markov E=    -406.5248722     t=   733321.5
WARNING - Quench  181559  did not converge
Qu     181559 E=   942168.6101738455 steps=10000 RMS= 0.44204     Markov E=    -406.5248722     t=   733367.4
Qu     181560 E=     -406.5248458269 steps=  410 RMS= 0.89572E-03 Markov E=    -406.5248722     t=   733368.6
Qu     181561 E=     -404.4615542883 steps=  757 RMS= 0.94799E-03 Markov E=    -406.5248458     t=   733371.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181562  did not converge
Qu     181562 E=   418578.1068679597 steps= 6346 RMS= 0.70060E-02 Markov E=    -404.4615543     t=   733400.4
Qu     181563 E=     -399.6663703034 steps=  463 RMS= 0.95478E-03 Markov E=    -404.4615543     t=   733401.7
Qu     181564 E=     -404.3573806747 steps=  480 RMS= 0.96185E-03 Markov E=    -404.4615543     t=   733403.2
Qu     181565 E=     -403.1579139584 steps=  420 RMS= 0.79731E-03 Markov E=    -404.3573807     t=   733404.3
WARNING - Quench  181566  did not converge
Qu     181566 E=   969210.2282736240 steps=10000 RMS=  2.5675     Markov E=    -404.3573807     t=   733448.0
Qu     181567 E=     -400.4629134345 steps=  388 RMS= 0.78927E-03 Markov E=    -404.3573807     t=   733449.0
WARNING - Quench  181568  did not converge
Qu     181568 E=   943188.9458933446 steps=10000 RMS=  10.653     Markov E=    -400.4629134     t=   733495.4
Qu     181569 E=     -404.4055182532 steps=  629 RMS= 0.99674E-03 Markov E=    -400.4629134     t=   733497.5
Qu     181570 E=     -392.9089085502 steps=  651 RMS= 0.95351E-03 Markov E=    -404.4055183     t=   733499.7
Qu     181571 E=     -402.6961084189 steps=  788 RMS= 0.85357E-03 Markov E=    -404.4055183     t=   733502.6
Qu     181572 E=     -398.9688162023 steps=  623 RMS= 0.94611E-03 Markov E=    -404.4055183     t=   733504.6
Qu     181573 E=     -404.3573815183 steps=  435 RMS= 0.98964E-03 Markov E=    -404.4055183     t=   733505.9
Qu     181574 E=     -390.6025289510 steps=  714 RMS= 0.90816E-03 Markov E=    -404.3573815     t=   733508.4
Qu     181575 E=     -399.6664141655 steps=  621 RMS= 0.81498E-03 Markov E=    -404.3573815     t=   733510.5
Qu     181576 E=     -401.6575254067 steps=  689 RMS= 0.70351E-03 Markov E=    -404.3573815     t=   733512.9
Qu     181577 E=     -384.3110388630 steps=  846 RMS= 0.91577E-03 Markov E=    -404.3573815     t=   733515.9
Qu     181578 E=     -382.9936299195 steps=  696 RMS= 0.84412E-03 Markov E=    -404.3573815     t=   733518.1
Qu     181579 E=     -401.5668334186 steps=  638 RMS= 0.89625E-03 Markov E=    -404.3573815     t=   733520.2
Qu     181580 E=     -395.9173050309 steps=  532 RMS= 0.89170E-03 Markov E=    -404.3573815     t=   733521.8
Qu     181581 E=     -404.3573894636 steps=  565 RMS= 0.93919E-03 Markov E=    -404.3573815     t=   733523.7
Qu     181582 E=     -398.4135258194 steps=  674 RMS= 0.98327E-03 Markov E=    -404.3573895     t=   733525.9
Qu     181583 E=     -399.6663869587 steps=  632 RMS= 0.79963E-03 Markov E=    -404.3573895     t=   733528.1
Qu     181584 E=     -383.0903933959 steps=  774 RMS= 0.94118E-03 Markov E=    -404.3573895     t=   733530.7
WARNING - Quench  181585  did not converge
Qu     181585 E=   969206.8738867465 steps=10000 RMS= 0.31554     Markov E=    -404.3573895     t=   733575.3
Qu     181586 E=     -399.9681341513 steps=  712 RMS= 0.69485E-03 Markov E=    -404.3573895     t=   733577.7
Qu     181587 E=     -399.6664313128 steps=  478 RMS= 0.90452E-03 Markov E=    -404.3573895     t=   733579.2
Qu     181588 E=     -404.4458244701 steps=  844 RMS= 0.70625E-03 Markov E=    -404.3573895     t=   733582.2
Qu     181589 E=     -400.7321425088 steps=  447 RMS= 0.96996E-03 Markov E=    -404.4458245     t=   733583.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181590  did not converge
Qu     181590 E=     -393.7060443614 steps=  974 RMS= 0.71317     Markov E=    -400.7321425     t=   733587.1
Qu     181591 E=     -400.7322783835 steps=  424 RMS= 0.93268E-03 Markov E=    -400.7321425     t=   733588.3
Qu     181592 E=     -398.7673036987 steps=  628 RMS= 0.98173E-03 Markov E=    -400.7322784     t=   733590.4
Qu     181593 E=     -385.6643554577 steps=  805 RMS= 0.77840E-03 Markov E=    -400.7322784     t=   733593.2
Qu     181594 E=     -385.8379864452 steps=  573 RMS= 0.98780E-03 Markov E=    -400.7322784     t=   733595.1
Qu     181595 E=     -397.3200851518 steps=  427 RMS= 0.84160E-03 Markov E=    -400.7322784     t=   733596.2
Qu     181596 E=     -396.7264329179 steps=  667 RMS= 0.96491E-03 Markov E=    -400.7322784     t=   733598.5
Qu     181597 E=     -400.1182996009 steps=  679 RMS= 0.72818E-03 Markov E=    -400.7322784     t=   733600.7
Qu     181598 E=     -388.4832015751 steps=  663 RMS= 0.90967E-03 Markov E=    -400.1182996     t=   733603.0
WARNING - Quench  181599  did not converge
Qu     181599 E=  1011015.8273954990 steps=10000 RMS= 0.32049     Markov E=    -400.1182996     t=   733648.5
WARNING - Quench  181600  did not converge
Qu     181600 E=  2426192.7224090150 steps=10000 RMS=  15.220     Markov E=    -400.1182996     t=   733694.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     181601 E=     -385.8495322019 steps=  462 RMS= 0.96882E-03 Markov E=    -400.1182996     t=   733695.3
Qu     181602 E=     -400.0127652691 steps=  303 RMS= 0.97044E-03 Markov E=    -400.1182996     t=   733696.1
Qu     181603 E=     -401.6870490104 steps=  562 RMS= 0.92376E-03 Markov E=    -400.0127653     t=   733697.8
Qu     181604 E=     -402.9529617120 steps=  519 RMS= 0.99086E-03 Markov E=    -401.6870490     t=   733699.4
Qu     181605 E=     -393.1728286858 steps=  924 RMS= 0.82763E-03 Markov E=    -402.9529617     t=   733702.7
Qu     181606 E=     -402.9529814578 steps=  405 RMS= 0.85528E-03 Markov E=    -402.9529617     t=   733703.8
Qu     181607 E=     -402.9529699359 steps=  391 RMS= 0.87857E-03 Markov E=    -402.9529815     t=   733704.9
Qu     181608 E=     -405.0689478686 steps=  380 RMS= 0.99858E-03 Markov E=    -402.9529699     t=   733705.9
Qu     181609 E=     -401.0177433106 steps=  414 RMS= 0.97954E-03 Markov E=    -405.0689479     t=   733707.1
Qu     181610 E=     -388.8207884272 steps=  846 RMS= 0.92772E-03 Markov E=    -405.0689479     t=   733710.1
Qu     181611 E=     -400.5006333063 steps=  426 RMS= 0.94725E-03 Markov E=    -405.0689479     t=   733711.3
Qu     181612 E=     -387.1671652585 steps=  832 RMS= 0.78449E-03 Markov E=    -405.0689479     t=   733714.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181613  did not converge
Qu     181613 E=   407365.0756632054 steps= 5275 RMS= 0.16623E-01 Markov E=    -405.0689479     t=   733738.4
Qu     181614 E=     -400.4426747641 steps=  448 RMS= 0.93120E-03 Markov E=    -405.0689479     t=   733739.6
Qu     181615 E=     2104.6773035323 steps=  569 RMS= 0.91174E-03 Markov E=    -405.0689479     t=   733741.5
Qu     181616 E=     -400.6621023664 steps=  705 RMS= 0.78640E-03 Markov E=    -405.0689479     t=   733743.9
Qu     181617 E=     -403.3819320198 steps=  432 RMS= 0.99615E-03 Markov E=    -405.0689479     t=   733745.2
WARNING - Quench  181618  did not converge
Qu     181618 E=   606382.0308213602 steps=10000 RMS= 0.81292     Markov E=    -405.0689479     t=   733791.1
Qu     181619 E=     -400.5006464566 steps=  437 RMS= 0.99953E-03 Markov E=    -405.0689479     t=   733792.3
Qu     181620 E=     -400.5006481590 steps=  484 RMS= 0.98959E-03 Markov E=    -405.0689479     t=   733793.8
Qu     181621 E=     3270.8331780440 steps=  872 RMS= 0.88106E-03 Markov E=    -405.0689479     t=   733797.0
Qu     181622 E=     -403.8837460101 steps=  821 RMS= 0.85596E-03 Markov E=    -405.0689479     t=   733799.8
Qu     181623 E=     -403.7259620776 steps=  693 RMS= 0.96981E-03 Markov E=    -403.8837460     t=   733802.2
Qu     181624 E=     -405.2231292755 steps=  345 RMS= 0.94313E-03 Markov E=    -403.7259621     t=   733803.1
Qu     181625 E=     -388.4286060872 steps=  931 RMS= 0.77650E-03 Markov E=    -405.2231293     t=   733806.5
Qu     181626 E=     -405.2231456684 steps=  425 RMS= 0.76612E-03 Markov E=    -405.2231293     t=   733807.8
Qu     181627 E=     -398.9099422070 steps=  827 RMS= 0.78634E-03 Markov E=    -405.2231457     t=   733810.6
Qu     181628 E=     -400.7865996104 steps=  365 RMS= 0.99680E-03 Markov E=    -405.2231457     t=   733811.6
Qu     181629 E=     -400.7223687386 steps=  551 RMS= 0.86250E-03 Markov E=    -405.2231457     t=   733813.3
Qu     181630 E=     -401.0590934178 steps=  647 RMS= 0.91101E-03 Markov E=    -405.2231457     t=   733815.5
Qu     181631 E=     -400.7146320809 steps=  667 RMS= 0.70599E-03 Markov E=    -405.2231457     t=   733817.7
Qu     181632 E=     -397.0735095892 steps=  647 RMS= 0.90278E-03 Markov E=    -405.2231457     t=   733819.9
Qu     181633 E=     -377.8566515160 steps=  690 RMS= 0.95458E-03 Markov E=    -405.2231457     t=   733822.0
Qu     181634 E=     -405.2231313222 steps=  415 RMS= 0.87988E-03 Markov E=    -405.2231457     t=   733823.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181635  did not converge
Qu     181635 E=     -382.6389737714 steps=  996 RMS= 0.26804E-01 Markov E=    -405.2231313     t=   733826.8
Qu     181636 E=     -400.7086456709 steps=  539 RMS= 0.94328E-03 Markov E=    -405.2231313     t=   733828.4
Qu     181637 E=     -388.7317428094 steps=  805 RMS= 0.76720E-03 Markov E=    -405.2231313     t=   733831.2
Qu     181638 E=     -396.7439707079 steps=  713 RMS= 0.94937E-03 Markov E=    -405.2231313     t=   733833.6
Qu     181639 E=     -405.2231402561 steps=  332 RMS= 0.98832E-03 Markov E=    -405.2231313     t=   733834.5
Qu     181640 E=     -402.1946868940 steps=  624 RMS= 0.86268E-03 Markov E=    -405.2231403     t=   733836.5
Qu     181641 E=     2089.5608390481 steps=  682 RMS= 0.96903E-03 Markov E=    -405.2231403     t=   733838.9
Qu     181642 E=     -400.7145315153 steps=  433 RMS= 0.88369E-03 Markov E=    -405.2231403     t=   733840.1
Qu     181643 E=     -400.7145409452 steps=  497 RMS= 0.79504E-03 Markov E=    -405.2231403     t=   733841.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181644  did not converge
Qu     181644 E=     -385.5279237797 steps=  997 RMS=  52.362     Markov E=    -405.2231403     t=   733845.1
Qu     181645 E=     -387.5763239887 steps=  629 RMS= 0.62765E-03 Markov E=    -405.2231403     t=   733847.1
Qu     181646 E=     -403.7640277862 steps=  459 RMS= 0.93371E-03 Markov E=    -405.2231403     t=   733848.4
Qu     181647 E=     -400.7145288706 steps=  522 RMS= 0.88528E-03 Markov E=    -405.2231403     t=   733850.0
Qu     181648 E=     -405.2231109935 steps=  347 RMS= 0.97397E-03 Markov E=    -405.2231403     t=   733850.9
Qu     181649 E=     -405.5215813471 steps=  408 RMS= 0.90336E-03 Markov E=    -405.2231110     t=   733852.1
Qu     181650 E=     -388.7893775818 steps=  947 RMS= 0.85984E-03 Markov E=    -405.5215813     t=   733855.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
WARNING - Quench  181651  did not converge
Qu     181651 E=   912831.6858215528 steps=10000 RMS= 0.77169     Markov E=    -405.5215813     t=   733901.9
Qu     181652 E=     -405.5215956777 steps=  410 RMS= 0.79805E-03 Markov E=    -405.5215813     t=   733903.0
Qu     181653 E=     -405.9445782309 steps=  727 RMS= 0.76323E-03 Markov E=    -405.5215957     t=   733905.4
Qu     181654 E=     -387.3748161074 steps=  793 RMS= 0.95138E-03 Markov E=    -405.9445782     t=   733908.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181655  did not converge
Qu     181655 E=   426670.9497526280 steps= 9096 RMS= 0.43489E-02 Markov E=    -405.9445782     t=   733948.6
Qu     181656 E=     -403.1549240369 steps= 1050 RMS= 0.71082E-03 Markov E=    -405.9445782     t=   733952.7
Qu     181657 E=     -384.0717177859 steps=  520 RMS= 0.89755E-03 Markov E=    -405.9445782     t=   733954.2
Qu     181658 E=     -386.2397584876 steps=  721 RMS= 0.90337E-03 Markov E=    -405.9445782     t=   733956.6
Qu     181659 E=     -397.6933631343 steps=  800 RMS= 0.51513E-03 Markov E=    -405.9445782     t=   733959.4
Qu     181660 E=     -405.8969553898 steps=  459 RMS= 0.94510E-03 Markov E=    -405.9445782     t=   733960.7
Qu     181661 E=     -407.9150392573 steps=  643 RMS= 0.86075E-03 Markov E=    -405.8969554     t=   733962.9
Qu     181662 E=     -407.9283969645 steps=  637 RMS= 0.86533E-03 Markov E=    -407.9150393     t=   733965.0
WARNING - Quench  181663  did not converge
Qu     181663 E=  1019777.3863017510 steps=10000 RMS=  1.2508     Markov E=    -407.9283970     t=   734009.6
Qu     181664 E=     -407.9284007143 steps=  487 RMS= 0.90492E-03 Markov E=    -407.9283970     t=   734011.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181665  did not converge
Qu     181665 E=   414166.1899311396 steps= 6330 RMS= 0.49733E-02 Markov E=    -407.9284007     t=   734039.8
Qu     181666 E=     -381.9141857535 steps= 1028 RMS= 0.58351E-03 Markov E=    -407.9284007     t=   734043.4
Qu     181667 E=     -403.5537763678 steps=  463 RMS= 0.99960E-03 Markov E=    -407.9284007     t=   734044.8
Qu     181668 E=     3324.7052715534 steps=  900 RMS= 0.93093E-03 Markov E=    -407.9284007     t=   734048.1
Qu     181669 E=     -387.7674630323 steps=  759 RMS= 0.75196E-03 Markov E=    -407.9284007     t=   734050.8
Qu     181670 E=     -390.9052823901 steps=  600 RMS= 0.90496E-03 Markov E=    -407.9284007     t=   734052.7
Qu     181671 E=     -394.1543542466 steps=  704 RMS= 0.72620E-03 Markov E=    -407.9284007     t=   734055.0
Qu     181672 E=     -407.9283571786 steps=  821 RMS= 0.98199E-03 Markov E=    -407.9284007     t=   734057.9
Qu     181673 E=     -407.9284100706 steps=  660 RMS= 0.82592E-03 Markov E=    -407.9283572     t=   734060.1
Qu     181674 E=     -407.9283983995 steps=  676 RMS= 0.95558E-03 Markov E=    -407.9284101     t=   734062.5
Qu     181675 E=     -391.8587039906 steps=  762 RMS= 0.87015E-03 Markov E=    -407.9283984     t=   734065.1
Qu     181676 E=     -394.7735439643 steps=  593 RMS= 0.98334E-03 Markov E=    -407.9283984     t=   734066.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181677  did not converge
Qu     181677 E=   429911.3119615698 steps= 7036 RMS= 0.98677E-02 Markov E=    -407.9283984     t=   734097.7
Qu     181678 E=     -392.6119794244 steps=  753 RMS= 0.90041E-03 Markov E=    -407.9283984     t=   734100.2
Qu     181679 E=     -398.2178319994 steps=  919 RMS= 0.60247E-03 Markov E=    -407.9283984     t=   734103.5
Qu     181680 E=     -397.4713424681 steps=  864 RMS= 0.87270E-03 Markov E=    -407.9283984     t=   734106.6
Qu     181681 E=     -407.9077211657 steps=  619 RMS= 0.69446E-03 Markov E=    -407.9283984     t=   734108.7
Qu     181682 E=     -407.9288500729 steps=  801 RMS= 0.81540E-03 Markov E=    -407.9077212     t=   734111.6
Qu     181683 E=     -407.9283811013 steps=  662 RMS= 0.87234E-03 Markov E=    -407.9288501     t=   734113.9
Qu     181684 E=     -407.9284100970 steps=  297 RMS= 0.84773E-03 Markov E=    -407.9283811     t=   734114.6
Qu     181685 E=     -403.9208334665 steps=  427 RMS= 0.96675E-03 Markov E=    -407.9284101     t=   734115.8
Qu     181686 E=     -403.5935641264 steps=  607 RMS= 0.85570E-03 Markov E=    -407.9284101     t=   734117.8
Qu     181687 E=     -407.9284049707 steps=  421 RMS= 0.97712E-03 Markov E=    -407.9284101     t=   734119.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181688  did not converge
Qu     181688 E=   969198.6334266328 steps= 6036 RMS= 0.18253E-01 Markov E=    -407.9284050     t=   734147.0
Qu     181689 E=     -401.8485420619 steps=  549 RMS= 0.91607E-03 Markov E=    -407.9284050     t=   734148.7
Qu     181690 E=     -386.6994519293 steps=  533 RMS= 0.84190E-03 Markov E=    -407.9284050     t=   734150.4
Qu     181691 E=     -407.9284064159 steps=  542 RMS= 0.84882E-03 Markov E=    -407.9284050     t=   734152.2
Qu     181692 E=     -407.9284060687 steps=  458 RMS= 0.91549E-03 Markov E=    -407.9284064     t=   734153.5
Qu     181693 E=     -405.8969626519 steps=  430 RMS= 0.91889E-03 Markov E=    -407.9284061     t=   734154.7
Qu     181694 E=     -407.9284059208 steps=  368 RMS= 0.94304E-03 Markov E=    -405.8969627     t=   734155.7
WARNING - Quench  181695  did not converge
Qu     181695 E=  1697115.6622284840 steps=10000 RMS=  3.3788     Markov E=    -407.9284059     t=   734201.3
Qu     181696 E=     3313.6704919635 steps=  969 RMS= 0.86813E-03 Markov E=    -407.9284059     t=   734204.9
Qu     181697 E=     -377.9285824909 steps=  649 RMS= 0.95311E-03 Markov E=    -407.9284059     t=   734207.0
Qu     181698 E=     2107.6996241907 steps=  527 RMS= 0.94927E-03 Markov E=    -407.9284059     t=   734208.7
Qu     181699 E=     -407.9401602696 steps=  509 RMS= 0.99928E-03 Markov E=    -407.9284059     t=   734210.3
Qu     181700 E=     -388.7157118617 steps=  550 RMS= 0.89831E-03 Markov E=    -407.9401603     t=   734211.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     181701 E=     -407.5411012666 steps=  492 RMS= 0.84340E-03 Markov E=    -407.9401603     t=   734213.6
Qu     181702 E=     -390.0927014723 steps=  719 RMS= 0.66419E-03 Markov E=    -407.5411013     t=   734216.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181703  did not converge
Qu     181703 E=  1014858.1398711930 steps= 9805 RMS= 0.26569E-01 Markov E=    -407.5411013     t=   734262.8
Qu     181704 E=     -374.8397315809 steps=  583 RMS= 0.95388E-03 Markov E=    -407.5411013     t=   734264.6
Qu     181705 E=     -407.1020311927 steps=  614 RMS= 0.98781E-03 Markov E=    -407.5411013     t=   734266.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181706  did not converge
Qu     181706 E=   426669.9646190057 steps= 7390 RMS= 0.57408E-02 Markov E=    -407.1020312     t=   734299.3
Qu     181707 E=     -400.8952686531 steps=  830 RMS= 0.86861E-03 Markov E=    -407.1020312     t=   734302.2
Qu     181708 E=     -404.1753957299 steps=  391 RMS= 0.92338E-03 Markov E=    -407.1020312     t=   734303.2
Qu     181709 E=     -394.3288818980 steps=  685 RMS= 0.70489E-03 Markov E=    -407.1020312     t=   734305.6
Qu     181710 E=     -400.1273270391 steps=  741 RMS= 0.98952E-03 Markov E=    -407.1020312     t=   734308.2
Qu     181711 E=     -403.7539294403 steps=  366 RMS= 0.95048E-03 Markov E=    -407.1020312     t=   734309.1
Qu     181712 E=     -396.4098772623 steps=  669 RMS= 0.66554E-03 Markov E=    -407.1020312     t=   734311.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181713  did not converge
Qu     181713 E=   426674.7065674979 steps= 9711 RMS= 0.77766E-02 Markov E=    -407.1020312     t=   734355.4
Qu     181714 E=     2981.0983404078 steps=  564 RMS= 0.94272E-03 Markov E=    -407.1020312     t=   734357.2
Qu     181715 E=     -403.2147460538 steps=  341 RMS= 0.68313E-03 Markov E=    -407.1020312     t=   734358.1
Qu     181716 E=     -398.6372598651 steps=  692 RMS= 0.82257E-03 Markov E=    -407.1020312     t=   734360.5
Qu     181717 E=     2978.5758259148 steps=  439 RMS= 0.95020E-03 Markov E=    -407.1020312     t=   734361.8
Qu     181718 E=     -388.4390675182 steps=  876 RMS= 0.65775E-03 Markov E=    -407.1020312     t=   734365.0
Qu     181719 E=     -388.4922530906 steps=  825 RMS= 0.70725E-03 Markov E=    -407.1020312     t=   734368.0
Qu     181720 E=     -390.1949258336 steps=  852 RMS= 0.56854E-03 Markov E=    -407.1020312     t=   734371.0
Qu     181721 E=     -393.1244376301 steps=  837 RMS= 0.92540E-03 Markov E=    -407.1020312     t=   734374.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181722  did not converge
Qu     181722 E=   971341.0665052793 steps= 7907 RMS= 0.78247E-01 Markov E=    -407.1020312     t=   734410.3
Qu     181723 E=     -400.3641198331 steps=  669 RMS= 0.93657E-03 Markov E=    -407.1020312     t=   734412.5
Qu     181724 E=     -404.1994763944 steps=  637 RMS= 0.83555E-03 Markov E=    -407.1020312     t=   734414.6
Qu     181725 E=     -389.7394975179 steps=  517 RMS= 0.88718E-03 Markov E=    -407.1020312     t=   734416.2
Qu     181726 E=     -403.7538887658 steps=  438 RMS= 0.99426E-03 Markov E=    -407.1020312     t=   734417.4
Qu     181727 E=     -407.1019903850 steps=  296 RMS= 0.97525E-03 Markov E=    -407.1020312     t=   734418.2
Qu     181728 E=     -404.2207197215 steps=  859 RMS= 0.97455E-03 Markov E=    -407.1019904     t=   734421.3
Qu     181729 E=     -403.7539183332 steps=  356 RMS= 0.87637E-03 Markov E=    -407.1019904     t=   734422.2
Qu     181730 E=     -395.2803385307 steps=  524 RMS= 0.91060E-03 Markov E=    -407.1019904     t=   734423.8
Qu     181731 E=     -406.6844040394 steps=  465 RMS= 0.96097E-03 Markov E=    -407.1019904     t=   734425.1
Qu     181732 E=   149812.5106680557 steps= 3991 RMS= 0.72744E-03 Markov E=    -407.1019904     t=   734442.8
Qu     181733 E=     -396.4240902198 steps=  565 RMS= 0.89750E-03 Markov E=    -407.1019904     t=   734444.6
Qu     181734 E=     -398.0153424778 steps=  402 RMS= 0.90319E-03 Markov E=    -407.1019904     t=   734445.7
Qu     181735 E=     -399.5488253325 steps=  801 RMS= 0.73758E-03 Markov E=    -407.1019904     t=   734448.5
Qu     181736 E=     -386.4874154305 steps=  522 RMS= 0.97988E-03 Markov E=    -407.1019904     t=   734450.0
Qu     181737 E=     -387.4106147367 steps=  520 RMS= 0.90733E-03 Markov E=    -407.1019904     t=   734451.6
Qu     181738 E=     -403.7637704082 steps=  416 RMS= 0.73540E-03 Markov E=    -407.1019904     t=   734452.8
Qu     181739 E=     -403.7538791968 steps=  455 RMS= 0.98239E-03 Markov E=    -407.1019904     t=   734454.1
Qu     181740 E=     -394.9157974886 steps=  747 RMS= 0.75779E-03 Markov E=    -407.1019904     t=   734456.7
Qu     181741 E=     -383.9860835939 steps=  622 RMS= 0.96402E-03 Markov E=    -407.1019904     t=   734458.7
Qu     181742 E=     -389.0327544167 steps=  600 RMS= 0.93041E-03 Markov E=    -407.1019904     t=   734460.6
Qu     181743 E=     -404.8928527064 steps=  318 RMS= 0.77129E-03 Markov E=    -407.1019904     t=   734461.4
WARNING - Quench  181744  did not converge
Qu     181744 E= 13492408.1138984700 steps=10000 RMS=  19.106     Markov E=    -404.8928527     t=   734508.3
Qu     181745 E=     -395.6724865299 steps=  469 RMS= 0.93168E-03 Markov E=    -404.8928527     t=   734509.7
Qu     181746 E=     -401.4849809682 steps=  453 RMS= 0.98944E-03 Markov E=    -404.8928527     t=   734511.0
Qu     181747 E=     -398.1149077288 steps=  724 RMS= 0.97846E-03 Markov E=    -404.8928527     t=   734513.5
Qu     181748 E=     -396.0759270005 steps=  381 RMS= 0.89089E-03 Markov E=    -404.8928527     t=   734514.5
Qu     181749 E=     -396.8295381866 steps=  708 RMS= 0.99288E-03 Markov E=    -404.8928527     t=   734516.9
Qu     181750 E=     -399.8488458608 steps=  879 RMS= 0.91193E-03 Markov E=    -404.8928527     t=   734520.1
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     181751 E=     -404.8266689604 steps=  460 RMS= 0.99935E-03 Markov E=    -404.8928527     t=   734521.4
Qu     181752 E=     -403.7637582759 steps=  531 RMS= 0.97711E-03 Markov E=    -404.8266690     t=   734523.1
Qu     181753 E=     -399.5203330988 steps=  542 RMS= 0.88824E-03 Markov E=    -404.8266690     t=   734524.9
Qu     181754 E=     -401.6822075492 steps=  491 RMS= 0.96160E-03 Markov E=    -404.8266690     t=   734526.3
Qu     181755 E=     -401.7900498247 steps=  399 RMS= 0.74578E-03 Markov E=    -404.8266690     t=   734527.4
Qu     181756 E=     -399.4677263273 steps=  513 RMS= 0.58305E-03 Markov E=    -404.8266690     t=   734529.0
Qu     181757 E=     -400.9751431957 steps=  493 RMS= 0.84458E-03 Markov E=    -404.8266690     t=   734530.5
Qu     181758 E=     -390.3375029476 steps=  903 RMS= 0.87506E-03 Markov E=    -404.8266690     t=   734533.9
Qu     181759 E=     -395.8862459443 steps=  575 RMS= 0.93014E-03 Markov E=    -404.8266690     t=   734535.7
Qu     181760 E=     -403.8328288253 steps=  590 RMS= 0.96377E-03 Markov E=    -404.8266690     t=   734537.6
Qu     181761 E=     -403.7637143887 steps=  497 RMS= 0.98012E-03 Markov E=    -403.8328288     t=   734539.1
Qu     181762 E=     2092.6149847468 steps=  781 RMS= 0.66465E-03 Markov E=    -403.7637144     t=   734542.0
Qu     181763 E=     -403.7637597640 steps=  718 RMS= 0.97972E-03 Markov E=    -403.7637144     t=   734544.5
Qu     181764 E=     -403.7220414350 steps=  540 RMS= 0.94355E-03 Markov E=    -403.7637598     t=   734546.2
Qu     181765 E=     -400.7144408758 steps=  524 RMS= 0.94807E-03 Markov E=    -403.7220414     t=   734547.8
WARNING - Quench  181766  did not converge
Qu     181766 E=  2380945.3785747830 steps=10000 RMS=  4.5124     Markov E=    -400.7144409     t=   734593.3
Qu     181767 E=     -400.7145182331 steps=  474 RMS= 0.96748E-03 Markov E=    -400.7144409     t=   734594.7
Qu     181768 E=     -405.2231371620 steps=  407 RMS= 0.92297E-03 Markov E=    -400.7145182     t=   734595.9
Qu     181769 E=     -403.7219000910 steps=  366 RMS= 0.98470E-03 Markov E=    -405.2231372     t=   734596.8
Qu     181770 E=     -381.9035654138 steps=  621 RMS= 0.99503E-03 Markov E=    -403.7219001     t=   734598.8
Qu     181771 E=     -382.6156088791 steps=  913 RMS= 0.82569E-03 Markov E=    -403.7219001     t=   734602.1
Qu     181772 E=     -394.2264020669 steps=  871 RMS= 0.99696E-03 Markov E=    -403.7219001     t=   734605.1
Qu     181773 E=     -395.6414071567 steps=  778 RMS= 0.91499E-03 Markov E=    -403.7219001     t=   734607.8
Qu     181774 E=     -400.7145313063 steps=  666 RMS= 0.99083E-03 Markov E=    -403.7219001     t=   734610.1
Qu     181775 E=     -403.7219042770 steps=  451 RMS= 0.97634E-03 Markov E=    -403.7219001     t=   734611.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181776  did not converge
Qu     181776 E=     -401.2851593904 steps=  979 RMS= 0.14637E-01 Markov E=    -403.7219043     t=   734615.2
Qu     181777 E=     -401.2180844984 steps=  703 RMS= 0.91996E-03 Markov E=    -403.7219043     t=   734617.6
Qu     181778 E=     -395.9600764416 steps=  637 RMS= 0.73529E-03 Markov E=    -403.7219043     t=   734619.8
Qu     181779 E=     -391.0692384059 steps=  825 RMS= 0.96638E-03 Markov E=    -403.7219043     t=   734622.8
Qu     181780 E=     -403.7218738359 steps=  418 RMS= 0.77821E-03 Markov E=    -403.7219043     t=   734624.0
Qu     181781 E=     -402.9727647403 steps=  538 RMS= 0.97038E-03 Markov E=    -403.7218738     t=   734625.7
Qu     181782 E=     -389.9599107642 steps=  788 RMS= 0.87581E-03 Markov E=    -402.9727647     t=   734628.6
Qu     181783 E=     -402.9727628031 steps=  470 RMS= 0.92490E-03 Markov E=    -402.9727647     t=   734630.0
Qu     181784 E=     2090.9940025065 steps=  985 RMS= 0.81890E-03 Markov E=    -402.9727628     t=   734633.8
Qu     181785 E=     -405.2289864526 steps=  397 RMS= 0.86900E-03 Markov E=    -402.9727628     t=   734634.9
Qu     181786 E=     -384.7297383058 steps=  541 RMS= 0.94291E-03 Markov E=    -405.2289865     t=   734636.6
Qu     181787 E=     -386.8215749467 steps= 1223 RMS= 0.91427E-03 Markov E=    -405.2289865     t=   734641.5
Qu     181788 E=     -405.2499105491 steps=  862 RMS= 0.71110E-03 Markov E=    -405.2289865     t=   734644.6
Qu     181789 E=     -405.2290062417 steps= 1054 RMS= 0.93470E-03 Markov E=    -405.2499105     t=   734648.7
Qu     181790 E=     1577.8643017296 steps=  782 RMS= 0.84079E-03 Markov E=    -405.2290062     t=   734651.5
Qu     181791 E=     -405.2289932961 steps=  498 RMS= 0.98872E-03 Markov E=    -405.2290062     t=   734653.1
Qu     181792 E=     -404.6920233950 steps=  706 RMS= 0.67961E-03 Markov E=    -405.2289933     t=   734655.5
Qu     181793 E=     -405.2289826126 steps=  572 RMS= 0.95301E-03 Markov E=    -405.2289933     t=   734657.3
Qu     181794 E=     -405.6149228269 steps=  487 RMS= 0.97817E-03 Markov E=    -405.2289826     t=   734658.8
Qu     181795 E=     -402.5930186588 steps=  608 RMS= 0.87161E-03 Markov E=    -405.6149228     t=   734660.9
Qu     181796 E=     -405.2291417920 steps=  675 RMS= 0.90364E-03 Markov E=    -405.6149228     t=   734663.2
Qu     181797 E=     -405.6149222175 steps=  620 RMS= 0.95303E-03 Markov E=    -405.6149228     t=   734665.3
Qu     181798 E=     -381.8962746750 steps=  846 RMS= 0.90520E-03 Markov E=    -405.6149222     t=   734668.4
Qu     181799 E=     -405.6149031333 steps=  521 RMS= 0.80901E-03 Markov E=    -405.6149222     t=   734670.0
Qu     181800 E=     -404.0805227667 steps=  352 RMS= 0.89431E-03 Markov E=    -405.6149031     t=   734670.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181801  did not converge
Qu     181801 E=   969206.5251176280 steps= 5802 RMS= 0.10242     Markov E=    -404.0805228     t=   734697.5
Qu     181802 E=     -403.2002811873 steps=  457 RMS= 0.81998E-03 Markov E=    -404.0805228     t=   734698.8
WARNING - Quench  181803  did not converge
Qu     181803 E=  1068579.9819861820 steps=10000 RMS=  1.6563     Markov E=    -403.2002812     t=   734744.1
Qu     181804 E=     -391.3673421158 steps=  737 RMS= 0.89445E-03 Markov E=    -403.2002812     t=   734746.7
Qu     181805 E=     -403.2199327577 steps=  508 RMS= 0.78481E-03 Markov E=    -403.2002812     t=   734748.2
Qu     181806 E=     -391.3672692140 steps=  781 RMS= 0.70467E-03 Markov E=    -403.2199328     t=   734751.0
Qu     181807 E=     -398.1513832632 steps=  754 RMS= 0.98249E-03 Markov E=    -403.2199328     t=   734753.6
WARNING - Quench  181808  did not converge
Qu     181808 E=  1007529.6273727550 steps=10000 RMS=  7.4059     Markov E=    -403.2199328     t=   734799.5
Qu     181809 E=     -398.6820000117 steps=  397 RMS= 0.87944E-03 Markov E=    -403.2199328     t=   734800.5
Qu     181810 E=     -403.2004502607 steps=  481 RMS= 0.66605E-03 Markov E=    -403.2199328     t=   734801.9
Qu     181811 E=     -380.9701741009 steps= 1023 RMS= 0.67289E-03 Markov E=    -403.2004503     t=   734805.7
Qu     181812 E=     -402.2097005491 steps=  833 RMS= 0.93182E-03 Markov E=    -403.2004503     t=   734808.6
Qu     181813 E=     -395.0383865643 steps=  461 RMS= 0.96272E-03 Markov E=    -402.2097005     t=   734810.0
Qu     181814 E=     -401.5611925429 steps=  479 RMS= 0.81678E-03 Markov E=    -402.2097005     t=   734811.4
Qu     181815 E=     -400.2271803333 steps=  897 RMS= 0.81453E-03 Markov E=    -402.2097005     t=   734814.7
Qu     181816 E=     -401.6073027874 steps=  513 RMS= 0.63371E-03 Markov E=    -402.2097005     t=   734816.2
Qu     181817 E=     -401.5825839251 steps=  689 RMS= 0.93841E-03 Markov E=    -401.6073028     t=   734818.5
Qu     181818 E=     -386.2289022140 steps=  988 RMS= 0.81400E-03 Markov E=    -401.5825839     t=   734822.2
Qu     181819 E=     -404.8312856759 steps=  449 RMS= 0.87215E-03 Markov E=    -401.5825839     t=   734823.5
Qu     181820 E=     -400.3063631722 steps=  701 RMS= 0.72091E-03 Markov E=    -404.8312857     t=   734825.8
Qu     181821 E=     -391.5318502457 steps=  628 RMS= 0.76359E-03 Markov E=    -404.8312857     t=   734827.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181822  did not converge
Qu     181822 E= 11509484.1481085000 steps= 1404 RMS=  89.827     Markov E=    -404.8312857     t=   734834.7
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     181823 E=     -394.8141165578 steps=  850 RMS= 0.98159E-03 Markov E=    -404.8312857     t=   734837.8
Qu     181824 E=     -401.5611977335 steps=  453 RMS= 0.86749E-03 Markov E=    -404.8312857     t=   734839.1
Qu     181825 E=     -400.3093460387 steps=  791 RMS= 0.84814E-03 Markov E=    -404.8312857     t=   734841.8
Qu     181826 E=     -399.3665589804 steps=  926 RMS= 0.98038E-03 Markov E=    -404.8312857     t=   734845.2
Qu     181827 E=     -399.9544158666 steps=  417 RMS= 0.92804E-03 Markov E=    -404.8312857     t=   734846.4
Qu     181828 E=     -399.9667762076 steps= 1115 RMS= 0.66936E-03 Markov E=    -404.8312857     t=   734850.6
Qu     181829 E=     -400.6997745989 steps=  577 RMS= 0.94823E-03 Markov E=    -404.8312857     t=   734852.4
Qu     181830 E=     -401.5611774118 steps=  509 RMS= 0.71654E-03 Markov E=    -404.8312857     t=   734854.0
Qu     181831 E=     -401.5612064842 steps=  440 RMS= 0.91953E-03 Markov E=    -401.5611774     t=   734855.3
Qu     181832 E=     -398.0680164122 steps=  608 RMS= 0.92015E-03 Markov E=    -401.5612065     t=   734857.2
Qu     181833 E=     -370.6486218747 steps=  816 RMS= 0.96870E-03 Markov E=    -401.5612065     t=   734860.1
Qu     181834 E=     -398.0644584099 steps= 1179 RMS= 0.90450E-03 Markov E=    -401.5612065     t=   734864.7
Qu     181835 E=     -399.6980903037 steps= 1085 RMS= 0.88001E-03 Markov E=    -401.5612065     t=   734868.6
Qu     181836 E=     -401.5612032346 steps=  406 RMS= 0.84255E-03 Markov E=    -401.5612065     t=   734869.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181837  did not converge
Qu     181837 E=   405172.2977435096 steps= 9033 RMS= 0.63064E-02 Markov E=    -401.5612032     t=   734910.3
Qu     181838 E=     -401.5611894739 steps=  427 RMS= 0.98361E-03 Markov E=    -401.5612032     t=   734911.5
Qu     181839 E=     -401.5612033780 steps=  437 RMS= 0.90605E-03 Markov E=    -401.5611895     t=   734912.8
Qu     181840 E=     -396.8235936436 steps=  790 RMS= 0.72671E-03 Markov E=    -401.5612034     t=   734915.6
Qu     181841 E=     -406.3988041562 steps=  568 RMS= 0.69279E-03 Markov E=    -401.5612034     t=   734917.4
Qu     181842 E=     -401.1809074086 steps=  515 RMS= 0.80183E-03 Markov E=    -406.3988042     t=   734919.0
Qu     181843 E=     -392.0739392565 steps=  636 RMS= 0.97899E-03 Markov E=    -406.3988042     t=   734921.1
Qu     181844 E=     -406.3987973135 steps=  415 RMS= 0.87983E-03 Markov E=    -406.3988042     t=   734922.3
Qu     181845 E=     -402.6830185463 steps=  463 RMS= 0.98649E-03 Markov E=    -406.3987973     t=   734923.7
Qu     181846 E=     -406.6081766616 steps=  718 RMS= 0.90350E-03 Markov E=    -406.3987973     t=   734926.1
Qu     181847 E=     -404.8312945960 steps=  561 RMS= 0.97169E-03 Markov E=    -406.6081767     t=   734927.9
WARNING - Quench  181848  did not converge
Qu     181848 E=   416780.1320942161 steps=10000 RMS= 0.75829E-01 Markov E=    -406.6081767     t=   734971.9
Qu     181849 E=     -391.0957553822 steps=  594 RMS= 0.95979E-03 Markov E=    -406.6081767     t=   734973.8
Qu     181850 E=     -383.9535383949 steps= 1061 RMS= 0.96118E-03 Markov E=    -406.6081767     t=   734977.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     181851 E=     2976.9020392274 steps=  832 RMS= 0.96367E-03 Markov E=    -406.6081767     t=   734980.7
Qu     181852 E=     -387.5394668559 steps= 1225 RMS= 0.85443E-03 Markov E=    -406.6081767     t=   734985.3
Qu     181853 E=     -396.8236152577 steps=  767 RMS= 0.53544E-03 Markov E=    -406.6081767     t=   734988.0
Qu     181854 E=     -397.8387435745 steps=  862 RMS= 0.61807E-03 Markov E=    -406.6081767     t=   734991.0
Qu     181855 E=     -401.5645626007 steps=  556 RMS= 0.85350E-03 Markov E=    -406.6081767     t=   734992.7
WARNING - Quench  181856  did not converge
Qu     181856 E=   912841.0383607482 steps=10000 RMS= 0.92361     Markov E=    -406.6081767     t=   735037.6
Qu     181857 E=     -387.0896824064 steps=  661 RMS= 0.98641E-03 Markov E=    -406.6081767     t=   735039.8
Qu     181858 E=     -399.2703902033 steps=  596 RMS= 0.92359E-03 Markov E=    -406.6081767     t=   735041.7
Qu     181859 E=     -406.3988018523 steps=  578 RMS= 0.96832E-03 Markov E=    -406.6081767     t=   735043.6
Qu     181860 E=     2982.4390399983 steps=  700 RMS= 0.73621E-03 Markov E=    -406.3988019     t=   735046.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181861  did not converge
Qu     181861 E=  1046374.1862085140 steps=  172 RMS=  285.82     Markov E=    -406.3988019     t=   735047.0
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     181862 E=     -407.6455752756 steps=  583 RMS= 0.78173E-03 Markov E=    -406.3988019     t=   735048.9
Qu     181863 E=     -402.7891390309 steps=  789 RMS= 0.91899E-03 Markov E=    -407.6455753     t=   735051.7
Qu     181864 E=     -407.6634493085 steps=  778 RMS= 0.76199E-03 Markov E=    -407.6455753     t=   735054.4
Qu     181865 E=     -389.0723243647 steps=  651 RMS= 0.98035E-03 Markov E=    -407.6634493     t=   735056.6
Qu     181866 E=     2107.7533338363 steps=  617 RMS= 0.92109E-03 Markov E=    -407.6634493     t=   735058.6
Qu     181867 E=     -385.7841544750 steps=  560 RMS= 0.95133E-03 Markov E=    -407.6634493     t=   735060.5
Qu     181868 E=     -396.7918446745 steps=  702 RMS= 0.70128E-03 Markov E=    -407.6634493     t=   735062.9
Qu     181869 E=     -407.2338844426 steps=  754 RMS= 0.93081E-03 Markov E=    -407.6634493     t=   735065.6
Qu     181870 E=     -395.2645198699 steps=  567 RMS= 0.99477E-03 Markov E=    -407.2338844     t=   735067.4
Qu     181871 E=     -382.9738000808 steps=  871 RMS= 0.88974E-03 Markov E=    -407.2338844     t=   735070.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181872  did not converge
Qu     181872 E=   407370.9898030535 steps= 6806 RMS= 0.29377E-02 Markov E=    -407.2338844     t=   735101.6
Qu     181873 E=     -395.3858436933 steps=  705 RMS= 0.95353E-03 Markov E=    -407.2338844     t=   735104.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181874  did not converge
Qu     181874 E=   147469.3361983823 steps= 4649 RMS= 0.13451E-02 Markov E=    -407.2338844     t=   735124.7
Qu     181875 E=     -401.2124632069 steps=  723 RMS= 0.63488E-03 Markov E=    -407.2338844     t=   735127.3
Qu     181876 E=     -407.2338809544 steps=  662 RMS= 0.97298E-03 Markov E=    -407.2338844     t=   735129.5
Qu     181877 E=     -407.2339141913 steps=  790 RMS= 0.81468E-03 Markov E=    -407.2338810     t=   735132.4
Qu     181878 E=     -389.3460349884 steps=  738 RMS= 0.88224E-03 Markov E=    -407.2339142     t=   735135.1
Qu     181879 E=     -388.1670109205 steps=  843 RMS= 0.80699E-03 Markov E=    -407.2339142     t=   735138.0
Qu     181880 E=     -407.2339096680 steps= 1170 RMS= 0.95014E-03 Markov E=    -407.2339142     t=   735142.5
WARNING - Quench  181881  did not converge
Qu     181881 E=  1697789.2852823690 steps=10000 RMS=  5.3809     Markov E=    -407.2339097     t=   735186.9
Qu     181882 E=     -391.3872206193 steps=  783 RMS= 0.85352E-03 Markov E=    -407.2339097     t=   735189.7
Qu     181883 E=     -407.2339062219 steps=  506 RMS= 0.80261E-03 Markov E=    -407.2339097     t=   735191.3
Qu     181884 E=     -401.3238303209 steps=  641 RMS= 0.93784E-03 Markov E=    -407.2339062     t=   735193.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181885  did not converge
Qu     181885 E=   147121.3309044666 steps=  142 RMS=  121.93     Markov E=    -407.2339062     t=   735194.4
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     181886 E=     -407.2339009496 steps=  565 RMS= 0.94437E-03 Markov E=    -407.2339062     t=   735196.2
Qu     181887 E=     -385.1139172903 steps=  636 RMS= 0.99906E-03 Markov E=    -407.2339009     t=   735198.4
Qu     181888 E=     -400.0474209667 steps=  356 RMS= 0.97927E-03 Markov E=    -407.2339009     t=   735199.3
Qu     181889 E=     -407.2339017984 steps=  585 RMS= 0.97237E-03 Markov E=    -407.2339009     t=   735201.2
WARNING - Quench  181890  did not converge
Qu     181890 E=   969205.3864593211 steps=10000 RMS= 0.45467     Markov E=    -407.2339018     t=   735246.2
Qu     181891 E=     -401.8942257103 steps=  445 RMS= 0.93066E-03 Markov E=    -407.2339018     t=   735247.5
Qu     181892 E=     -407.2338953881 steps=  831 RMS= 0.88616E-03 Markov E=    -407.2339018     t=   735250.6
WARNING - Quench  181893  did not converge
Qu     181893 E=   971344.2860158844 steps=10000 RMS=  9.5250     Markov E=    -407.2338954     t=   735296.2
Qu     181894 E=     -399.9323760581 steps=  394 RMS= 0.98126E-03 Markov E=    -407.2338954     t=   735297.3
Qu     181895 E=     -397.9907272736 steps=  767 RMS= 0.99204E-03 Markov E=    -407.2338954     t=   735300.0
WARNING - Quench  181896  did not converge
Qu     181896 E=   943202.5197626834 steps=10000 RMS= 0.67062     Markov E=    -407.2338954     t=   735346.4
Qu     181897 E=     -395.0267242959 steps=  618 RMS= 0.85351E-03 Markov E=    -407.2338954     t=   735348.5
Qu     181898 E=     -392.4931417121 steps=  499 RMS= 0.94201E-03 Markov E=    -407.2338954     t=   735349.9
Qu     181899 E=     -397.4864284884 steps=  488 RMS= 0.88864E-03 Markov E=    -407.2338954     t=   735351.4
Qu     181900 E=     -407.2338885894 steps=  329 RMS= 0.89686E-03 Markov E=    -407.2338954     t=   735352.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  181901  did not converge
Qu     181901 E=  1045303.6287124140 steps=10000 RMS=  1.9387     Markov E=    -407.2338886     t=   735396.1
Qu     181902 E=     -407.2339054283 steps=  858 RMS= 0.98909E-03 Markov E=    -407.2338886     t=   735399.3
Qu     181903 E=     -407.2339049333 steps=  378 RMS= 0.74959E-03 Markov E=    -407.2339054     t=   735400.4
Qu     181904 E=     -407.2339078764 steps=  537 RMS= 0.88126E-03 Markov E=    -407.2339049     t=   735402.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181905  did not converge
Qu     181905 E=     -398.9538704814 steps=  988 RMS= 0.12975E-01 Markov E=    -407.2339079     t=   735405.8
Qu     181906 E=     -390.4673451560 steps=  531 RMS= 0.89085E-03 Markov E=    -407.2339079     t=   735407.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181907  did not converge
Qu     181907 E=   426680.4873052915 steps= 6900 RMS= 0.19389E-01 Markov E=    -407.2339079     t=   735439.7
Qu     181908 E=     -407.2338966335 steps=  349 RMS= 0.94845E-03 Markov E=    -407.2339079     t=   735440.7
Qu     181909 E=     -407.2341190700 steps=  587 RMS= 0.94366E-03 Markov E=    -407.2338966     t=   735442.6
Qu     181910 E=     -401.2108252631 steps=  418 RMS= 0.77646E-03 Markov E=    -407.2341191     t=   735443.8
Qu     181911 E=     -397.8246778292 steps=  714 RMS= 0.84542E-03 Markov E=    -407.2341191     t=   735446.2
Qu     181912 E=     -407.4271603618 steps=  935 RMS= 0.80880E-03 Markov E=    -407.2341191     t=   735449.7
Qu     181913 E=     -407.3026612491 steps=  395 RMS= 0.93188E-03 Markov E=    -407.4271604     t=   735450.7
Qu     181914 E=     -407.8466732343 steps=  907 RMS= 0.98317E-03 Markov E=    -407.3026612     t=   735454.1
Qu     181915 E=     -398.6668462759 steps=  447 RMS= 0.73038E-03 Markov E=    -407.8466732     t=   735455.3
Qu     181916 E=     -376.8385084580 steps=  843 RMS= 0.78495E-03 Markov E=    -407.8466732     t=   735458.1
Qu     181917 E=     -401.6004845600 steps=  368 RMS= 0.94703E-03 Markov E=    -407.8466732     t=   735459.1
Qu     181918 E=     -407.5576854182 steps=  717 RMS= 0.98315E-03 Markov E=    -407.8466732     t=   735461.5
Qu     181919 E=     -383.9387472856 steps=  542 RMS= 0.90893E-03 Markov E=    -407.5576854     t=   735463.3
Qu     181920 E=     -393.2562815913 steps=  584 RMS= 0.85984E-03 Markov E=    -407.5576854     t=   735465.2
Qu     181921 E=     -392.5074945158 steps=  726 RMS= 0.96357E-03 Markov E=    -407.5576854     t=   735467.6
Qu     181922 E=     -400.5995383894 steps=  447 RMS= 0.93967E-03 Markov E=    -407.5576854     t=   735468.9
Qu     181923 E=     -387.0175999403 steps=  502 RMS= 0.97302E-03 Markov E=    -407.5576854     t=   735470.4
Qu     181924 E=     -386.4135438867 steps=  743 RMS= 0.99650E-03 Markov E=    -407.5576854     t=   735472.8
Qu     181925 E=     -402.2906955769 steps=  371 RMS= 0.81086E-03 Markov E=    -407.5576854     t=   735473.8
Qu     181926 E=     -407.5571303098 steps=  678 RMS= 0.63378E-03 Markov E=    -407.5576854     t=   735476.1
Qu     181927 E=     -398.4018546665 steps=  937 RMS= 0.99161E-03 Markov E=    -407.5571303     t=   735479.5
Qu     181928 E=     -387.1736407147 steps=  831 RMS= 0.82690E-03 Markov E=    -407.5571303     t=   735482.3
Qu     181929 E=     -403.6424999299 steps=  860 RMS= 0.78493E-03 Markov E=    -407.5571303     t=   735485.4
Qu     181930 E=     -407.5584737663 steps=  428 RMS= 0.93719E-03 Markov E=    -407.5571303     t=   735486.6
Qu     181931 E=     -387.3951195325 steps=  629 RMS= 0.98733E-03 Markov E=    -407.5584738     t=   735488.7
Qu     181932 E=     -404.1387807839 steps=  495 RMS= 0.96747E-03 Markov E=    -407.5584738     t=   735490.2
Qu     181933 E=     -403.5132666458 steps=  460 RMS= 0.97307E-03 Markov E=    -407.5584738     t=   735491.6
Qu     181934 E=     -385.7390667602 steps=  646 RMS= 0.79880E-03 Markov E=    -407.5584738     t=   735493.8
Qu     181935 E=     -395.4714160363 steps= 1049 RMS= 0.68851E-03 Markov E=    -407.5584738     t=   735497.7
Qu     181936 E=     -408.0092437219 steps=  819 RMS= 0.90202E-03 Markov E=    -407.5584738     t=   735500.6
Qu     181937 E=     -404.2122599909 steps=  936 RMS= 0.75494E-03 Markov E=    -408.0092437     t=   735504.1
Qu     181938 E=     -401.9108077940 steps=  763 RMS= 0.91227E-03 Markov E=    -408.0092437     t=   735506.8
Qu     181939 E=     -408.0352498820 steps=  384 RMS= 0.92779E-03 Markov E=    -408.0092437     t=   735507.8
Qu     181940 E=     -404.6381991766 steps=  553 RMS= 0.84919E-03 Markov E=    -408.0352499     t=   735509.6
Qu     181941 E=     -404.6381589313 steps=  433 RMS= 0.95761E-03 Markov E=    -408.0352499     t=   735510.8
Qu     181942 E=     -394.8024218460 steps=  816 RMS= 0.79372E-03 Markov E=    -408.0352499     t=   735513.7
Qu     181943 E=     -404.6382145704 steps=  623 RMS= 0.84114E-03 Markov E=    -408.0352499     t=   735515.8
Qu     181944 E=     -400.5995400499 steps=  555 RMS= 0.92601E-03 Markov E=    -408.0352499     t=   735517.6
Qu     181945 E=     -393.6621987905 steps=  935 RMS= 0.79315E-03 Markov E=    -408.0352499     t=   735521.0
Qu     181946 E=     -404.6381832372 steps=  377 RMS= 0.97672E-03 Markov E=    -408.0352499     t=   735522.0
Qu     181947 E=     -404.1388105383 steps=  535 RMS= 0.87678E-03 Markov E=    -408.0352499     t=   735523.7
Qu     181948 E=     -402.3892103354 steps=  417 RMS= 0.82949E-03 Markov E=    -408.0352499     t=   735524.9
Qu     181949 E=     -408.0352560128 steps=  397 RMS= 0.97713E-03 Markov E=    -408.0352499     t=   735526.0
Qu     181950 E=     -407.7623959189 steps=  380 RMS= 0.99240E-03 Markov E=    -408.0352560     t=   735527.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     181951 E=     -398.1544422785 steps=  425 RMS= 0.95292E-03 Markov E=    -407.7623959     t=   735528.2
Qu     181952 E=     -399.0326302362 steps=  422 RMS= 0.86084E-03 Markov E=    -407.7623959     t=   735529.4
Qu     181953 E=     -406.2737142765 steps=  774 RMS= 0.79899E-03 Markov E=    -407.7623959     t=   735532.1
Qu     181954 E=     -397.9516615480 steps=  375 RMS= 0.86387E-03 Markov E=    -406.2737143     t=   735533.1
Qu     181955 E=     -401.9738307044 steps=  384 RMS= 0.86029E-03 Markov E=    -406.2737143     t=   735534.1
Qu     181956 E=     -402.1028601195 steps=  804 RMS= 0.99315E-03 Markov E=    -406.2737143     t=   735537.0
Qu     181957 E=     -397.6643426705 steps=  792 RMS= 0.99271E-03 Markov E=    -406.2737143     t=   735539.9
Qu     181958 E=     -397.8943953755 steps=  544 RMS= 0.67993E-03 Markov E=    -406.2737143     t=   735541.6
Qu     181959 E=     -406.4866622671 steps=  723 RMS= 0.88410E-03 Markov E=    -406.2737143     t=   735544.1
Qu     181960 E=   148535.4870706460 steps= 4651 RMS= 0.92336E-03 Markov E=    -406.4866623     t=   735564.7
Qu     181961 E=     -406.4860550519 steps=  660 RMS= 0.67265E-03 Markov E=    -406.4866623     t=   735566.9
Qu     181962 E=     -404.7030841073 steps=  332 RMS= 0.72404E-03 Markov E=    -406.4860551     t=   735567.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181963  did not converge
Qu     181963 E=  1063713.4601865100 steps= 8705 RMS= 0.28390E-01 Markov E=    -406.4860551     t=   735608.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  181964  did not converge
Qu     181964 E=   426672.2251795062 steps= 7735 RMS= 0.92856E-02 Markov E=    -406.4860551     t=   735643.0
Qu     181965 E=     -406.4860624864 steps=  809 RMS= 0.58618E-03 Markov E=    -406.4860551     t=   735645.9
Qu     181966 E=     -406.4892607279 steps=  734 RMS= 0.95060E-03 Markov E=    -406.4860625     t=   735648.5
Qu     181967 E=     -388.6465687003 steps=  535 RMS= 0.97970E-03 Markov E=    -406.4892607     t=   735650.2
Qu     181968 E=     -392.3448167942 steps=  799 RMS= 0.68504E-03 Markov E=    -406.4892607     t=   735653.0
Qu     181969 E=     -406.4415669294 steps=  452 RMS= 0.95203E-03 Markov E=    -406.4892607     t=   735654.3
Qu     181970 E=     -395.0002291863 steps=  623 RMS= 0.85564E-03 Markov E=    -406.4415669     t=   735656.4
Qu     181971 E=     -402.6577372789 steps=  516 RMS= 0.80213E-03 Markov E=    -406.4415669     t=   735658.0
Qu     181972 E=     -383.1673130383 steps=  580 RMS= 0.91597E-03 Markov E=    -406.4415669     t=   735659.9
Qu     181973 E=     -399.1662697711 steps=  464 RMS= 0.88751E-03 Markov E=    -406.4415669     t=   735661.2
Qu     181974 E=     -402.6577263451 steps=  489 RMS= 0.84407E-03 Markov E=    -406.4415669     t=   735662.7
Qu     181975 E=     -402.6576978044 steps=  740 RMS= 0.87314E-03 Markov E=    -406.4415669     t=   735665.4
Qu     181976 E=     -402.6577278684 steps=  451 RMS= 0.85234E-03 Markov E=    -406.4415669     t=   735666.7
Qu     181977 E=     -401.1634168878 steps=  629 RMS= 0.97574E-03 Markov E=    -406.4415669     t=   735668.8
Qu     181978 E=     -395.8820919243 steps=  554 RMS= 0.86736E-03 Markov E=    -401.1634169     t=   735670.6
Qu     181979 E=     -401.1633911766 steps=  397 RMS= 0.71900E-03 Markov E=    -401.1634169     t=   735671.7
Qu     181980 E=     -395.5556802126 steps=  969 RMS= 0.54983E-03 Markov E=    -401.1633912     t=   735675.2
Qu     181981 E=     -404.5794757034 steps=  521 RMS= 0.64393E-03 Markov E=    -401.1633912     t=   735676.8
Qu     181982 E=     -394.7209675215 steps=  633 RMS= 0.80434E-03 Markov E=    -404.5794757     t=   735678.9
WARNING - Quench  181983  did not converge
Qu     181983 E=   912830.6196788102 steps=10000 RMS= 0.39712     Markov E=    -404.5794757     t=   735725.4
Qu     181984 E=     -400.5799100504 steps=  372 RMS= 0.96596E-03 Markov E=    -404.5794757     t=   735726.4
Qu     181985 E=     -401.1634003660 steps=  472 RMS= 0.87007E-03 Markov E=    -404.5794757     t=   735727.8
Qu     181986 E=     2978.9016540225 steps=  691 RMS= 0.81221E-03 Markov E=    -401.1634004     t=   735730.2
Qu     181987 E=     -401.0895494977 steps=  438 RMS= 0.83975E-03 Markov E=    -401.1634004     t=   735731.5
Qu     181988 E=     -391.9500079683 steps=  488 RMS= 0.87826E-03 Markov E=    -401.0895495     t=   735732.9
Qu     181989 E=     -401.0894782344 steps=  356 RMS= 0.91946E-03 Markov E=    -401.0895495     t=   735733.9
Qu     181990 E=     -395.9490483816 steps=  705 RMS= 0.95303E-03 Markov E=    -401.0894782     t=   735736.3
Qu     181991 E=     -401.4940562096 steps=  663 RMS= 0.91581E-03 Markov E=    -401.0894782     t=   735738.6
Qu     181992 E=     -400.1343381840 steps=  425 RMS= 0.99842E-03 Markov E=    -401.4940562     t=   735739.8
Qu     181993 E=     -392.2974618876 steps=  871 RMS= 0.72243E-03 Markov E=    -401.4940562     t=   735743.0
Qu     181994 E=     -400.9695587464 steps=  601 RMS= 0.71987E-03 Markov E=    -401.4940562     t=   735745.0
Qu     181995 E=     -400.9696294755 steps=  389 RMS= 0.93085E-03 Markov E=    -400.9695587     t=   735746.1
Qu     181996 E=     -386.1964611756 steps=  718 RMS= 0.58581E-03 Markov E=    -400.9696295     t=   735748.5
Qu     181997 E=     -399.8540316006 steps=  613 RMS= 0.86479E-03 Markov E=    -400.9696295     t=   735750.6
Qu     181998 E=     -395.4370987606 steps=  614 RMS= 0.87867E-03 Markov E=    -400.9696295     t=   735752.6
Qu     181999 E=     -400.5643294728 steps=  422 RMS= 0.94077E-03 Markov E=    -400.9696295     t=   735753.8
Qu     182000 E=     -394.5466757777 steps=  658 RMS= 0.98875E-03 Markov E=    -400.9696295     t=   735756.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     182001 E=     -400.9696480772 steps=  435 RMS= 0.87384E-03 Markov E=    -400.9696295     t=   735757.4
Qu     182002 E=     -387.2582126437 steps=  805 RMS= 0.79490E-03 Markov E=    -400.9696481     t=   735760.3
Qu     182003 E=     -397.8673597574 steps=  629 RMS= 0.82996E-03 Markov E=    -400.9696481     t=   735762.4
Qu     182004 E=     -403.9278650481 steps=  340 RMS= 0.95718E-03 Markov E=    -400.9696481     t=   735763.3
Qu     182005 E=     -403.9278788481 steps=  771 RMS= 0.94980E-03 Markov E=    -403.9278650     t=   735766.0
Qu     182006 E=     -401.0894819432 steps=  674 RMS= 0.87018E-03 Markov E=    -403.9278788     t=   735768.3
Qu     182007 E=     -403.9279081706 steps=  567 RMS= 0.97936E-03 Markov E=    -403.9278788     t=   735770.2
Qu     182008 E=     -399.6294936844 steps=  613 RMS= 0.92287E-03 Markov E=    -403.9279082     t=   735772.2
Qu     182009 E=     -385.7539710583 steps=  596 RMS= 0.80208E-03 Markov E=    -403.9279082     t=   735774.1
Qu     182010 E=     -400.9696349341 steps=  438 RMS= 0.83716E-03 Markov E=    -403.9279082     t=   735775.4
Qu     182011 E=     -400.9731897516 steps=  641 RMS= 0.81544E-03 Markov E=    -400.9696349     t=   735777.5
Qu     182012 E=     -395.8308099364 steps=  787 RMS= 0.94530E-03 Markov E=    -400.9731898     t=   735780.2
Qu     182013 E=     -387.5405490061 steps=  538 RMS= 0.92168E-03 Markov E=    -400.9731898     t=   735781.8
Qu     182014 E=     -389.2316138048 steps=  777 RMS= 0.69456E-03 Markov E=    -400.9731898     t=   735784.6
Qu     182015 E=     -395.4192793694 steps=  750 RMS= 0.92546E-03 Markov E=    -400.9731898     t=   735787.2
Qu     182016 E=     -401.1156166935 steps=  680 RMS= 0.95853E-03 Markov E=    -400.9731898     t=   735789.5
Qu     182017 E=     -402.1813802739 steps=  362 RMS= 0.74076E-03 Markov E=    -401.1156167     t=   735790.5
Qu     182018 E=     -404.4265937628 steps=  471 RMS= 0.87812E-03 Markov E=    -402.1813803     t=   735791.9
Qu     182019 E=     -395.9336384095 steps=  691 RMS= 0.90118E-03 Markov E=    -404.4265938     t=   735794.3
Qu     182020 E=     -399.6288286248 steps=  830 RMS= 0.74969E-03 Markov E=    -404.4265938     t=   735797.3
Qu     182021 E=     -401.0895424159 steps=  499 RMS= 0.93273E-03 Markov E=    -404.4265938     t=   735798.8
Qu     182022 E=     -401.4940471028 steps=  572 RMS= 0.98572E-03 Markov E=    -404.4265938     t=   735800.6
Qu     182023 E=     -398.0037178801 steps=  382 RMS= 0.91403E-03 Markov E=    -404.4265938     t=   735801.6
Qu     182024 E=     -401.4940555215 steps=  415 RMS= 0.83532E-03 Markov E=    -404.4265938     t=   735802.8
Qu     182025 E=     -406.9390193016 steps=  677 RMS= 0.94544E-03 Markov E=    -404.4265938     t=   735805.1
Qu     182026 E=     -406.9390203001 steps=  525 RMS= 0.88734E-03 Markov E=    -406.9390193     t=   735806.8
Qu     182027 E=     -406.9389994143 steps=  374 RMS= 0.98915E-03 Markov E=    -406.9390203     t=   735807.8
Qu     182028 E=     -405.3573994658 steps=  731 RMS= 0.78541E-03 Markov E=    -406.9389994     t=   735810.4
Qu     182029 E=     -403.3595607453 steps=  651 RMS= 0.92082E-03 Markov E=    -406.9389994     t=   735812.6
Qu     182030 E=     -407.2934949212 steps=  415 RMS= 0.95076E-03 Markov E=    -406.9389994     t=   735813.7
Qu     182031 E=     -406.4594991189 steps=  342 RMS= 0.90259E-03 Markov E=    -407.2934949     t=   735814.6
Qu     182032 E=     -394.9943091959 steps=  577 RMS= 0.86493E-03 Markov E=    -407.2934949     t=   735816.5
Qu     182033 E=     -405.5814520498 steps=  718 RMS= 0.73036E-03 Markov E=    -407.2934949     t=   735819.1
Qu     182034 E=     -402.4202729126 steps=  435 RMS= 0.91041E-03 Markov E=    -407.2934949     t=   735820.3
Qu     182035 E=     -402.4203399227 steps=  715 RMS= 0.95726E-03 Markov E=    -407.2934949     t=   735822.8
Qu     182036 E=     -405.6314398273 steps=  340 RMS= 0.97324E-03 Markov E=    -407.2934949     t=   735823.7
Qu     182037 E=     -392.3765398183 steps=  535 RMS= 0.98508E-03 Markov E=    -407.2934949     t=   735825.4
Qu     182038 E=     -402.9361438132 steps=  618 RMS= 0.91091E-03 Markov E=    -407.2934949     t=   735827.4
Qu     182039 E=     -402.4332742437 steps=  815 RMS= 0.70120E-03 Markov E=    -407.2934949     t=   735830.4
Qu     182040 E=     -407.2935007131 steps=  511 RMS= 0.93621E-03 Markov E=    -407.2934949     t=   735832.0
Qu     182041 E=     -393.3777940306 steps= 1332 RMS= 0.94673E-03 Markov E=    -407.2935007     t=   735837.1
Qu     182042 E=     -398.9607128755 steps=  308 RMS= 0.98761E-03 Markov E=    -407.2935007     t=   735837.9
Qu     182043 E=     -407.2976571605 steps=  739 RMS= 0.88940E-03 Markov E=    -407.2935007     t=   735840.5
Qu     182044 E=     -398.6663462468 steps=  811 RMS= 0.90719E-03 Markov E=    -407.2976572     t=   735843.2
Qu     182045 E=     -402.9078524376 steps=  404 RMS= 0.94228E-03 Markov E=    -407.2976572     t=   735844.4
Qu     182046 E=     -396.8082283895 steps=  524 RMS= 0.93348E-03 Markov E=    -407.2976572     t=   735846.0
Qu     182047 E=     -399.1075198895 steps=  989 RMS= 0.57397E-03 Markov E=    -407.2976572     t=   735849.8
Qu     182048 E=     -407.3965541656 steps=  341 RMS= 0.95369E-03 Markov E=    -407.2976572     t=   735850.7
WARNING - Quench  182049  did not converge
Qu     182049 E=  1863764.2840111690 steps=10000 RMS=  1.5297     Markov E=    -407.3965542     t=   735895.0
Qu     182050 E=     -407.3965454197 steps=  557 RMS= 0.99703E-03 Markov E=    -407.3965542     t=   735896.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     182051 E=     -397.0928603167 steps=  316 RMS= 0.94621E-03 Markov E=    -407.3965454     t=   735897.5
Qu     182052 E=     -397.6363480532 steps=  814 RMS= 0.85512E-03 Markov E=    -407.3965454     t=   735900.4
Qu     182053 E=     -406.0183499480 steps=  658 RMS= 0.98701E-03 Markov E=    -407.3965454     t=   735902.7
Qu     182054 E=     -407.3965807925 steps=  706 RMS= 0.49748E-03 Markov E=    -407.3965454     t=   735905.2
Qu     182055 E=     -405.1681841275 steps=  283 RMS= 0.94254E-03 Markov E=    -407.3965808     t=   735905.9
Qu     182056 E=     -407.3965320643 steps=  308 RMS= 0.95546E-03 Markov E=    -407.3965808     t=   735906.6
Qu     182057 E=     -406.8639431879 steps=  757 RMS= 0.95676E-03 Markov E=    -407.3965321     t=   735909.3
Qu     182058 E=     -402.1037688580 steps=  692 RMS= 0.84924E-03 Markov E=    -406.8639432     t=   735911.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182059  did not converge
Qu     182059 E=  1639599.8548278810 steps= 7660 RMS= 0.13789     Markov E=    -402.1037689     t=   735947.0
Qu     182060 E=     -402.1034534046 steps=  623 RMS= 0.91508E-03 Markov E=    -402.1037689     t=   735949.0
Qu     182061 E=     -402.1021084775 steps=  693 RMS= 0.68880E-03 Markov E=    -402.1034534     t=   735951.4
Qu     182062 E=     -390.3596481348 steps=  833 RMS= 0.74372E-03 Markov E=    -402.1021085     t=   735954.3
Qu     182063 E=     -402.1020993801 steps=  563 RMS= 0.99820E-03 Markov E=    -402.1021085     t=   735956.1
Qu     182064 E=     -402.1040018947 steps=  441 RMS= 0.86860E-03 Markov E=    -402.1020994     t=   735957.3
Qu     182065 E=     -402.1020919057 steps=  408 RMS= 0.91720E-03 Markov E=    -402.1040019     t=   735958.5
Qu     182066 E=     -406.8174311288 steps=  558 RMS= 0.88741E-03 Markov E=    -402.1020919     t=   735960.3
Qu     182067 E=     -407.3965492194 steps=  287 RMS= 0.97292E-03 Markov E=    -406.8174311     t=   735961.0
Qu     182068 E=     -406.9722698158 steps=  360 RMS= 0.87460E-03 Markov E=    -407.3965492     t=   735961.9
Qu     182069 E=     -390.1672240495 steps=  830 RMS= 0.61755E-03 Markov E=    -406.9722698     t=   735964.8
Qu     182070 E=     -397.4275671179 steps=  832 RMS= 0.93584E-03 Markov E=    -406.9722698     t=   735967.8
Qu     182071 E=     -391.7957822550 steps=  612 RMS= 0.93676E-03 Markov E=    -406.9722698     t=   735969.8
Qu     182072 E=     -384.1525482351 steps=  496 RMS= 0.96016E-03 Markov E=    -406.9722698     t=   735971.3
Qu     182073 E=     -403.3317097372 steps=  364 RMS= 0.84911E-03 Markov E=    -406.9722698     t=   735972.3
Qu     182074 E=     -398.5409939320 steps=  718 RMS= 0.83928E-03 Markov E=    -406.9722698     t=   735974.8
Qu     182075 E=     -387.0514959595 steps=  854 RMS= 0.96407E-03 Markov E=    -406.9722698     t=   735977.8
Qu     182076 E=     -401.1723261798 steps=  440 RMS= 0.96565E-03 Markov E=    -406.9722698     t=   735979.1
Qu     182077 E=     -392.6940851971 steps=  704 RMS= 0.97376E-03 Markov E=    -406.9722698     t=   735981.5
Qu     182078 E=     -396.4320015860 steps=  688 RMS= 0.72975E-03 Markov E=    -406.9722698     t=   735983.9
Qu     182079 E=     -398.3306229007 steps=  630 RMS= 0.81687E-03 Markov E=    -406.9722698     t=   735986.0
Qu     182080 E=     -398.7006938516 steps=  443 RMS= 0.93347E-03 Markov E=    -406.9722698     t=   735987.3
Qu     182081 E=     -391.7957972558 steps=  653 RMS= 0.76062E-03 Markov E=    -406.9722698     t=   735989.4
Qu     182082 E=     -403.2149348586 steps=  681 RMS= 0.81271E-03 Markov E=    -406.9722698     t=   735991.8
Qu     182083 E=     -398.3306088019 steps=  719 RMS= 0.83145E-03 Markov E=    -406.9722698     t=   735994.3
Qu     182084 E=     -387.1179838016 steps=  499 RMS= 0.95410E-03 Markov E=    -406.9722698     t=   735995.7
Qu     182085 E=     -403.2149304752 steps=  502 RMS= 0.97087E-03 Markov E=    -406.9722698     t=   735997.2
Qu     182086 E=     -398.0411868329 steps=  384 RMS= 0.90277E-03 Markov E=    -406.9722698     t=   735998.3
Qu     182087 E=     -386.7194241592 steps=  725 RMS= 0.65032E-03 Markov E=    -406.9722698     t=   736000.6
Qu     182088 E=     -391.2845955789 steps=  680 RMS= 0.90684E-03 Markov E=    -406.9722698     t=   736002.9
Qu     182089 E=     -386.7186371659 steps=  581 RMS= 0.76096E-03 Markov E=    -406.9722698     t=   736004.6
Qu     182090 E=     -395.0777629189 steps=  479 RMS= 0.96587E-03 Markov E=    -406.9722698     t=   736006.0
Qu     182091 E=     -401.1730645639 steps=  580 RMS= 0.88992E-03 Markov E=    -406.9722698     t=   736007.8
Qu     182092 E=     -406.9722748021 steps=  317 RMS= 0.72671E-03 Markov E=    -406.9722698     t=   736008.7
Qu     182093 E=     -391.4729716543 steps=  810 RMS= 0.72198E-03 Markov E=    -406.9722748     t=   736011.5
Qu     182094 E=     -398.3306272916 steps=  811 RMS= 0.94566E-03 Markov E=    -406.9722748     t=   736014.4
Qu     182095 E=     -393.2741775228 steps=  607 RMS= 0.78758E-03 Markov E=    -406.9722748     t=   736016.5
Qu     182096 E=     -403.2154764031 steps=  691 RMS= 0.97470E-03 Markov E=    -406.9722748     t=   736018.9
Qu     182097 E=     -406.4860531820 steps=  470 RMS= 0.81185E-03 Markov E=    -406.9722748     t=   736020.3
Qu     182098 E=     -397.1085983436 steps=  527 RMS= 0.97680E-03 Markov E=    -406.4860532     t=   736021.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182099  did not converge
Qu     182099 E=  1063713.9156244210 steps= 4613 RMS= 0.78195E-02 Markov E=    -406.4860532     t=   736043.0
Qu     182100 E=     -406.4860556096 steps=  348 RMS= 0.99457E-03 Markov E=    -406.4860532     t=   736043.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     182101 E=     -401.4548576554 steps=  479 RMS= 0.96636E-03 Markov E=    -406.4860556     t=   736045.4
Qu     182102 E=     -394.9630738342 steps=  808 RMS= 0.98029E-03 Markov E=    -406.4860556     t=   736048.2
Qu     182103 E=     -395.0160440546 steps=  728 RMS= 0.92608E-03 Markov E=    -406.4860556     t=   736050.7
Qu     182104 E=     -397.1085781225 steps=  466 RMS= 0.99510E-03 Markov E=    -406.4860556     t=   736052.0
Qu     182105 E=     -394.6237540045 steps=  528 RMS= 0.82964E-03 Markov E=    -406.4860556     t=   736053.7
Qu     182106 E=     -406.4860379634 steps=  529 RMS= 0.99684E-03 Markov E=    -406.4860556     t=   736055.3
Qu     182107 E=     -382.2307614759 steps=  605 RMS= 0.97562E-03 Markov E=    -406.4860380     t=   736057.4
Qu     182108 E=     -390.9093379455 steps=  697 RMS= 0.65548E-03 Markov E=    -406.4860380     t=   736059.8
Qu     182109 E=     -393.9242560283 steps=  490 RMS= 0.92957E-03 Markov E=    -406.4860380     t=   736061.3
Qu     182110 E=     -406.4860372870 steps=  366 RMS= 0.92566E-03 Markov E=    -406.4860380     t=   736062.3
Qu     182111 E=     -382.1660000708 steps=  983 RMS= 0.97403E-03 Markov E=    -406.4860373     t=   736065.9
Qu     182112 E=     -406.4860476175 steps=  363 RMS= 0.90993E-03 Markov E=    -406.4860373     t=   736066.9
Qu     182113 E=     -397.1085634306 steps=  569 RMS= 0.90412E-03 Markov E=    -406.4860476     t=   736068.7
Qu     182114 E=     -406.4860559586 steps=  550 RMS= 0.81481E-03 Markov E=    -406.4860476     t=   736070.5
WARNING - Quench  182115  did not converge
Qu     182115 E=  1019790.1716630470 steps=10000 RMS= 0.12134     Markov E=    -406.4860560     t=   736115.8
Qu     182116 E=     -385.9107235272 steps=  652 RMS= 0.92320E-03 Markov E=    -406.4860560     t=   736118.0
Qu     182117 E=     -388.2472489833 steps=  733 RMS= 0.64106E-03 Markov E=    -406.4860560     t=   736120.6
Qu     182118 E=     -406.4415508889 steps=  441 RMS= 0.88280E-03 Markov E=    -406.4860560     t=   736121.9
Qu     182119 E=     -400.2736120118 steps=  359 RMS= 0.92255E-03 Markov E=    -406.4860560     t=   736122.8
Qu     182120 E=     -398.3909260710 steps=  536 RMS= 0.87474E-03 Markov E=    -406.4860560     t=   736124.5
Qu     182121 E=     -406.4860461192 steps=  698 RMS= 0.91579E-03 Markov E=    -406.4860560     t=   736126.9
Qu     182122 E=     -406.4860544089 steps=  552 RMS= 0.82221E-03 Markov E=    -406.4860461     t=   736128.7
Qu     182123 E=     -406.4860346784 steps=  378 RMS= 0.76801E-03 Markov E=    -406.4860544     t=   736129.7
Qu     182124 E=     -405.9333516616 steps=  786 RMS= 0.76545E-03 Markov E=    -406.4860347     t=   736132.6
Qu     182125 E=     -395.6316458957 steps=  674 RMS= 0.91006E-03 Markov E=    -405.9333517     t=   736134.8
Qu     182126 E=     -381.4138835594 steps=  624 RMS= 0.82969E-03 Markov E=    -405.9333517     t=   736136.8
Qu     182127 E=     -392.5554139166 steps=  585 RMS= 0.83909E-03 Markov E=    -405.9333517     t=   736138.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182128  did not converge
Qu     182128 E=   971344.6717125732 steps= 7305 RMS= 0.65338E-01 Markov E=    -405.9333517     t=   736172.2
Qu     182129 E=     -389.5334562284 steps=  542 RMS= 0.78870E-03 Markov E=    -405.9333517     t=   736173.9
Qu     182130 E=     -405.9333358972 steps=  611 RMS= 0.84164E-03 Markov E=    -405.9333517     t=   736175.9
Qu     182131 E=     -400.4923559080 steps=  392 RMS= 0.98866E-03 Markov E=    -405.9333359     t=   736177.0
Qu     182132 E=     -385.1378640176 steps=  619 RMS= 0.81881E-03 Markov E=    -405.9333359     t=   736179.1
Qu     182133 E=     -405.9333357903 steps=  530 RMS= 0.91506E-03 Markov E=    -405.9333359     t=   736180.8
Qu     182134 E=     -397.1086065762 steps=  565 RMS= 0.98496E-03 Markov E=    -405.9333358     t=   736182.6
Qu     182135 E=     -406.4860457507 steps=  527 RMS= 0.66024E-03 Markov E=    -405.9333358     t=   736184.3
Qu     182136 E=     -389.5391533674 steps=  662 RMS= 0.81431E-03 Markov E=    -406.4860458     t=   736186.5
Qu     182137 E=     -394.6236917648 steps=  630 RMS= 0.89082E-03 Markov E=    -406.4860458     t=   736188.5
Qu     182138 E=     -385.2734668486 steps=  797 RMS= 0.95335E-03 Markov E=    -406.4860458     t=   736191.4
Qu     182139 E=     -384.1233114016 steps=  530 RMS= 0.99954E-03 Markov E=    -406.4860458     t=   736193.0
Qu     182140 E=     2076.8840428432 steps=  547 RMS= 0.91537E-03 Markov E=    -406.4860458     t=   736194.8
Qu     182141 E=     -406.4860025840 steps=  711 RMS= 0.90784E-03 Markov E=    -406.4860458     t=   736197.3
Qu     182142 E=     -389.0288667023 steps=  590 RMS= 0.81433E-03 Markov E=    -406.4860026     t=   736199.2
Qu     182143 E=     -406.4860408705 steps=  592 RMS= 0.92004E-03 Markov E=    -406.4860026     t=   736201.2
Qu     182144 E=     -403.6447704732 steps=  691 RMS= 0.77998E-03 Markov E=    -406.4860409     t=   736203.6
Qu     182145 E=     -406.8174333191 steps=  586 RMS= 0.95379E-03 Markov E=    -406.4860409     t=   736205.5
Qu     182146 E=     -394.6879270892 steps= 1024 RMS= 0.90909E-03 Markov E=    -406.8174333     t=   736209.4
Qu     182147 E=     -401.0114951740 steps=  391 RMS= 0.92641E-03 Markov E=    -406.8174333     t=   736210.4
Qu     182148 E=     -400.4880318812 steps=  381 RMS= 0.99734E-03 Markov E=    -406.8174333     t=   736211.5
Qu     182149 E=     -404.5802450292 steps=  313 RMS= 0.92118E-03 Markov E=    -406.8174333     t=   736212.3
Qu     182150 E=     -404.9377202033 steps=  517 RMS= 0.84064E-03 Markov E=    -406.8174333     t=   736213.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     182151 E=     -406.8174319210 steps=  455 RMS= 0.66296E-03 Markov E=    -406.8174333     t=   736215.3
Qu     182152 E=     -380.6108934584 steps=  580 RMS= 0.97469E-03 Markov E=    -406.8174319     t=   736217.1
Qu     182153 E=     -406.8177849172 steps=  663 RMS= 0.98926E-03 Markov E=    -406.8174319     t=   736219.4
Qu     182154 E=     -404.7750823054 steps=  339 RMS= 0.92360E-03 Markov E=    -406.8177849     t=   736220.3
Qu     182155 E=     -400.3039466184 steps=  407 RMS= 0.89402E-03 Markov E=    -406.8177849     t=   736221.5
Qu     182156 E=     -406.8174288481 steps=  394 RMS= 0.75618E-03 Markov E=    -406.8177849     t=   736222.6
Qu     182157 E=     -406.8174288691 steps=  345 RMS= 0.86140E-03 Markov E=    -406.8174288     t=   736223.5
Qu     182158 E=     -401.5118606514 steps=  499 RMS= 0.90394E-03 Markov E=    -406.8174289     t=   736225.0
Qu     182159 E=     -392.7133354394 steps=  522 RMS= 0.92399E-03 Markov E=    -406.8174289     t=   736226.7
Qu     182160 E=     -398.5898539356 steps=  403 RMS= 0.97867E-03 Markov E=    -406.8174289     t=   736227.8
Qu     182161 E=     -399.2948279598 steps=  322 RMS= 0.71818E-03 Markov E=    -398.5898539     t=   736228.6
Qu     182162 E=     -399.7671195528 steps=  396 RMS= 0.98185E-03 Markov E=    -399.2948280     t=   736229.7
Qu     182163 E=     -399.8589313576 steps=  621 RMS= 0.71386E-03 Markov E=    -399.7671196     t=   736231.8
Qu     182164 E=     -399.8589553327 steps=  362 RMS= 0.94372E-03 Markov E=    -399.8589314     t=   736232.7
Qu     182165 E=     -400.3536637491 steps=  585 RMS= 0.89542E-03 Markov E=    -399.8589553     t=   736234.6
Qu     182166 E=     -400.3537051559 steps=  509 RMS= 0.72063E-03 Markov E=    -400.3536637     t=   736236.2
Qu     182167 E=     -400.3536768428 steps=  464 RMS= 0.87278E-03 Markov E=    -400.3537052     t=   736237.5
Qu     182168 E=     -394.2119875328 steps=  668 RMS= 0.95670E-03 Markov E=    -400.3536768     t=   736239.8
Qu     182169 E=     -400.3536919608 steps=  491 RMS= 0.85667E-03 Markov E=    -400.3536768     t=   736241.3
Qu     182170 E=     -400.3715779844 steps=  629 RMS= 0.91647E-03 Markov E=    -400.3536920     t=   736243.3
Qu     182171 E=     -400.3536344318 steps=  416 RMS= 0.90066E-03 Markov E=    -400.3715780     t=   736244.4
Qu     182172 E=     -400.4256930532 steps=  426 RMS= 0.92390E-03 Markov E=    -400.3536344     t=   736245.7
Qu     182173 E=     -407.7352319934 steps=  587 RMS= 0.69436E-03 Markov E=    -400.4256931     t=   736247.6
Qu     182174 E=     -400.2969509126 steps=  496 RMS= 0.82123E-03 Markov E=    -407.7352320     t=   736249.1
Qu     182175 E=     -402.4029340018 steps=  359 RMS= 0.83456E-03 Markov E=    -407.7352320     t=   736250.1
Qu     182176 E=     -400.4755494806 steps=  331 RMS= 0.87078E-03 Markov E=    -407.7352320     t=   736250.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182177  did not converge
Qu     182177 E=  1033962.9622151980 steps= 9661 RMS= 0.42556E-01 Markov E=    -407.7352320     t=   736294.9
Qu     182178 E=     -399.9953296840 steps=  469 RMS= 0.96530E-03 Markov E=    -407.7352320     t=   736296.3
Qu     182179 E=     -404.4345442758 steps=  399 RMS= 0.92013E-03 Markov E=    -407.7352320     t=   736297.4
Qu     182180 E=     -400.1179111134 steps=  686 RMS= 0.71143E-03 Markov E=    -407.7352320     t=   736299.8
Qu     182181 E=     -407.7352295538 steps=  610 RMS= 0.83046E-03 Markov E=    -407.7352320     t=   736301.8
Qu     182182 E=     -397.3906697790 steps=  405 RMS= 0.99082E-03 Markov E=    -407.7352296     t=   736303.0
Qu     182183 E=     -405.2193876619 steps=  407 RMS= 0.94983E-03 Markov E=    -407.7352296     t=   736304.1
Qu     182184 E=     -406.6732185950 steps=  367 RMS= 0.89215E-03 Markov E=    -407.7352296     t=   736305.1
Qu     182185 E=     -396.7649679186 steps=  443 RMS= 0.89575E-03 Markov E=    -407.7352296     t=   736306.4
WARNING - Quench  182186  did not converge
Qu     182186 E=  2278435.6322912480 steps=10000 RMS= 0.37599     Markov E=    -407.7352296     t=   736352.3
Qu     182187 E=     -400.9182134341 steps=  398 RMS= 0.92851E-03 Markov E=    -407.7352296     t=   736353.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182188  did not converge
Qu     182188 E=   426667.0684811478 steps= 7540 RMS= 0.69977E-02 Markov E=    -407.7352296     t=   736386.5
Qu     182189 E=     -407.7351973728 steps=  258 RMS= 0.88885E-03 Markov E=    -407.7352296     t=   736387.2
Qu     182190 E=     -399.9953499422 steps=  611 RMS= 0.93727E-03 Markov E=    -407.7351974     t=   736389.2
Qu     182191 E=     -407.7352176740 steps=  371 RMS= 0.87936E-03 Markov E=    -407.7351974     t=   736390.2
Qu     182192 E=     -407.7352270796 steps=  348 RMS= 0.92287E-03 Markov E=    -407.7352177     t=   736391.1
Qu     182193 E=     -398.3914060896 steps=  500 RMS= 0.89269E-03 Markov E=    -407.7352271     t=   736392.6
Qu     182194 E=     -404.0110762015 steps=  559 RMS= 0.77995E-03 Markov E=    -407.7352271     t=   736394.4
Qu     182195 E=     -407.7352190985 steps=  342 RMS= 0.81838E-03 Markov E=    -407.7352271     t=   736395.3
Qu     182196 E=     -396.0001983281 steps=  614 RMS= 0.97253E-03 Markov E=    -407.7352191     t=   736397.3
Qu     182197 E=     -394.0763886229 steps=  472 RMS= 0.98159E-03 Markov E=    -407.7352191     t=   736398.7
Qu     182198 E=     -406.6732265191 steps=  425 RMS= 0.90314E-03 Markov E=    -407.7352191     t=   736400.0
Qu     182199 E=     -392.0067350884 steps=  865 RMS= 0.94047E-03 Markov E=    -407.7352191     t=   736403.0
Qu     182200 E=     -408.2074731681 steps=  466 RMS= 0.96761E-03 Markov E=    -407.7352191     t=   736404.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     182201 E=     -408.2074881437 steps=  560 RMS= 0.87251E-03 Markov E=    -408.2074732     t=   736406.2
Qu     182202 E=     -408.5259003409 steps=  679 RMS= 0.86189E-03 Markov E=    -408.2074881     t=   736408.5
Qu     182203 E=     -408.2075598287 steps=  631 RMS= 0.93492E-03 Markov E=    -408.5259003     t=   736410.6
Qu     182204 E=     -404.5103458989 steps=  866 RMS= 0.88292E-03 Markov E=    -408.2075598     t=   736413.7
Qu     182205 E=     -395.1257245423 steps=  605 RMS= 0.93708E-03 Markov E=    -408.2075598     t=   736415.7
Qu     182206 E=     -400.8573940007 steps=  434 RMS= 0.93593E-03 Markov E=    -408.2075598     t=   736416.9
Qu     182207 E=     -392.8608549240 steps=  847 RMS= 0.80097E-03 Markov E=    -408.2075598     t=   736419.9
Qu     182208 E=     -406.2689498237 steps=  395 RMS= 0.91401E-03 Markov E=    -408.2075598     t=   736421.0
Qu     182209 E=     -406.0597378694 steps=  337 RMS= 0.87477E-03 Markov E=    -408.2075598     t=   736421.9
Qu     182210 E=     -404.0110671119 steps=  301 RMS= 0.78535E-03 Markov E=    -408.2075598     t=   736422.6
Qu     182211 E=     -399.9970620826 steps=  738 RMS= 0.94780E-03 Markov E=    -408.2075598     t=   736425.2
Qu     182212 E=     -400.3560878963 steps=  598 RMS= 0.91430E-03 Markov E=    -408.2075598     t=   736427.2
Qu     182213 E=     -402.5893357796 steps=  343 RMS= 0.98929E-03 Markov E=    -408.2075598     t=   736428.0
Qu     182214 E=     -396.7650262888 steps=  537 RMS= 0.83036E-03 Markov E=    -408.2075598     t=   736429.8
Qu     182215 E=     -408.2074976101 steps=  570 RMS= 0.98937E-03 Markov E=    -408.2075598     t=   736431.6
Qu     182216 E=     -406.6486118317 steps=  705 RMS= 0.82577E-03 Markov E=    -408.2074976     t=   736433.9
Qu     182217 E=     -401.4347119062 steps=  415 RMS= 0.77022E-03 Markov E=    -408.2074976     t=   736435.1
Qu     182218 E=     -400.8573940526 steps=  374 RMS= 0.82136E-03 Markov E=    -408.2074976     t=   736436.1
Qu     182219 E=     -408.2074917269 steps=  381 RMS= 0.79395E-03 Markov E=    -408.2074976     t=   736437.1
Qu     182220 E=     -400.0023957595 steps=  755 RMS= 0.82940E-03 Markov E=    -408.2074917     t=   736439.7
Qu     182221 E=     -397.1461161222 steps= 1239 RMS= 0.77692E-03 Markov E=    -408.2074917     t=   736444.3
Qu     182222 E=     -408.2074765688 steps=  513 RMS= 0.96091E-03 Markov E=    -408.2074917     t=   736445.9
Qu     182223 E=     -385.8876823786 steps=  678 RMS= 0.86017E-03 Markov E=    -408.2074766     t=   736448.2
Qu     182224 E=     -399.9923722051 steps=  857 RMS= 0.86610E-03 Markov E=    -408.2074766     t=   736451.1
Qu     182225 E=     -408.2074782350 steps=  639 RMS= 0.90944E-03 Markov E=    -408.2074766     t=   736453.3
Qu     182226 E=     -378.4555756048 steps=  518 RMS= 0.85592E-03 Markov E=    -408.2074782     t=   736454.9
Qu     182227 E=     -400.2768511093 steps=  477 RMS= 0.89523E-03 Markov E=    -408.2074782     t=   736456.3
Qu     182228 E=     -402.5478631192 steps=  429 RMS= 0.87902E-03 Markov E=    -408.2074782     t=   736457.6
Qu     182229 E=     -399.1098753579 steps=  514 RMS= 0.99552E-03 Markov E=    -408.2074782     t=   736459.1
Qu     182230 E=     -401.2082289438 steps=  375 RMS= 0.98697E-03 Markov E=    -408.2074782     t=   736460.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182231  did not converge
Qu     182231 E=   414169.2651764561 steps= 9863 RMS= 0.83175E-02 Markov E=    -408.2074782     t=   736504.5
Qu     182232 E=     -399.9952394944 steps=  657 RMS= 0.94329E-03 Markov E=    -408.2074782     t=   736506.7
Qu     182233 E=     -400.4549101196 steps=  496 RMS= 0.81272E-03 Markov E=    -408.2074782     t=   736508.2
Qu     182234 E=     -400.6062299015 steps=  533 RMS= 0.97775E-03 Markov E=    -408.2074782     t=   736509.9
Qu     182235 E=     -400.4549028686 steps=  539 RMS= 0.86007E-03 Markov E=    -408.2074782     t=   736511.6
Qu     182236 E=     -400.1595588931 steps=  795 RMS= 0.92450E-03 Markov E=    -408.2074782     t=   736514.5
Qu     182237 E=     -400.4549166170 steps=  542 RMS= 0.99954E-03 Markov E=    -408.2074782     t=   736516.2
Qu     182238 E=     -405.6012860267 steps=  446 RMS= 0.92680E-03 Markov E=    -408.2074782     t=   736517.5
Qu     182239 E=     -405.6012865328 steps=  628 RMS= 0.87204E-03 Markov E=    -405.6012860     t=   736519.6
Qu     182240 E=     2092.8660465688 steps=  828 RMS= 0.82684E-03 Markov E=    -405.6012865     t=   736522.6
Qu     182241 E=     -403.2511251656 steps=  656 RMS= 0.90944E-03 Markov E=    -405.6012865     t=   736524.8
Qu     182242 E=     -390.3414681164 steps=  451 RMS= 0.82125E-03 Markov E=    -405.6012865     t=   736526.2
Qu     182243 E=     -406.6583978350 steps=  450 RMS= 0.90106E-03 Markov E=    -405.6012865     t=   736527.5
Qu     182244 E=     -394.0439515725 steps=  783 RMS= 0.80408E-03 Markov E=    -406.6583978     t=   736530.4
Qu     182245 E=     -406.6583776195 steps=  253 RMS= 0.95263E-03 Markov E=    -406.6583978     t=   736531.0
Qu     182246 E=     -403.1463806927 steps=  406 RMS= 0.70748E-03 Markov E=    -406.6583776     t=   736532.1
Qu     182247 E=     -398.4295609865 steps=  786 RMS= 0.59906E-03 Markov E=    -406.6583776     t=   736535.0
Qu     182248 E=     -398.4295762014 steps= 1295 RMS= 0.81973E-03 Markov E=    -406.6583776     t=   736540.1
Qu     182249 E=     -403.1700748586 steps=  924 RMS= 0.85302E-03 Markov E=    -406.6583776     t=   736543.5
Qu     182250 E=     -399.7018762035 steps=  420 RMS= 0.90557E-03 Markov E=    -406.6583776     t=   736545.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     182251 E=     -403.1463776675 steps=  587 RMS= 0.84792E-03 Markov E=    -406.6583776     t=   736547.1
Qu     182252 E=     -406.5538423696 steps=  472 RMS= 0.97905E-03 Markov E=    -406.6583776     t=   736548.5
Qu     182253 E=     -403.6425018754 steps=  650 RMS= 0.68401E-03 Markov E=    -406.5538424     t=   736550.8
Qu     182254 E=     -406.5538345765 steps=  785 RMS= 0.99605E-03 Markov E=    -406.5538424     t=   736553.5
Qu     182255 E=     -392.2526301122 steps=  814 RMS= 0.99305E-03 Markov E=    -406.5538346     t=   736556.4
Qu     182256 E=     -400.7547231387 steps=  717 RMS= 0.60274E-03 Markov E=    -406.5538346     t=   736558.9
Qu     182257 E=     -398.2897185616 steps=  749 RMS= 0.57341E-03 Markov E=    -406.5538346     t=   736561.6
Qu     182258 E=     -400.4674992075 steps=  427 RMS= 0.94766E-03 Markov E=    -406.5538346     t=   736562.8
Qu     182259 E=     -406.5538367501 steps=  327 RMS= 0.89925E-03 Markov E=    -406.5538346     t=   736563.6
Qu     182260 E=     -407.0425709031 steps=  663 RMS= 0.87866E-03 Markov E=    -406.5538368     t=   736565.9
Qu     182261 E=     -401.1452067620 steps=  452 RMS= 0.87243E-03 Markov E=    -407.0425709     t=   736567.2
Qu     182262 E=     -407.0425791887 steps=  547 RMS= 0.91416E-03 Markov E=    -407.0425709     t=   736568.9
Qu     182263 E=     -406.5538490522 steps=  410 RMS= 0.98274E-03 Markov E=    -407.0425792     t=   736570.1
Qu     182264 E=     -406.5542749805 steps=  772 RMS= 0.95833E-03 Markov E=    -406.5538491     t=   736572.8
Qu     182265 E=     -406.5538591905 steps=  752 RMS= 0.75446E-03 Markov E=    -406.5542750     t=   736575.5
Qu     182266 E=     -407.3687053100 steps=  806 RMS= 0.85558E-03 Markov E=    -406.5538592     t=   736578.4
Qu     182267 E=     -379.0680385662 steps=  761 RMS= 0.84236E-03 Markov E=    -407.3687053     t=   736581.1
Qu     182268 E=     -398.8287973317 steps=  815 RMS= 0.97357E-03 Markov E=    -407.3687053     t=   736584.0
Qu     182269 E=     -406.5538618878 steps=  881 RMS= 0.77058E-03 Markov E=    -407.3687053     t=   736587.3
Qu     182270 E=     -385.6124524150 steps=  900 RMS= 0.82583E-03 Markov E=    -407.3687053     t=   736590.5
Qu     182271 E=     -407.0429309972 steps=  915 RMS= 0.83562E-03 Markov E=    -407.3687053     t=   736593.9
Qu     182272 E=     -407.0425652440 steps=  616 RMS= 0.83252E-03 Markov E=    -407.0429310     t=   736595.9
Qu     182273 E=     -407.0425654675 steps=  600 RMS= 0.89228E-03 Markov E=    -407.0425652     t=   736597.9
Qu     182274 E=     -398.0289062975 steps= 1256 RMS= 0.86795E-03 Markov E=    -407.0425655     t=   736602.8
Qu     182275 E=     -407.0425593710 steps=  336 RMS= 0.96464E-03 Markov E=    -407.0425655     t=   736603.6
Qu     182276 E=     -407.0425711913 steps=  592 RMS= 0.65731E-03 Markov E=    -407.0425594     t=   736605.6
Qu     182277 E=     -407.0425503433 steps=  642 RMS= 0.95948E-03 Markov E=    -407.0425712     t=   736607.8
Qu     182278 E=     -406.6583895515 steps=  479 RMS= 0.81370E-03 Markov E=    -407.0425503     t=   736609.2
Qu     182279 E=     -382.0459799240 steps=  918 RMS= 0.97222E-03 Markov E=    -407.0425503     t=   736612.7
Qu     182280 E=     -407.0425765487 steps=  740 RMS= 0.91331E-03 Markov E=    -407.0425503     t=   736615.3
Qu     182281 E=     -407.0425721426 steps=  690 RMS= 0.86670E-03 Markov E=    -407.0425765     t=   736617.7
Qu     182282 E=     -398.8253435302 steps=  659 RMS= 0.97198E-03 Markov E=    -407.0425721     t=   736619.9
Qu     182283 E=     -380.9097420075 steps=  825 RMS= 0.94222E-03 Markov E=    -407.0425721     t=   736622.9
Qu     182284 E=     -398.2867974660 steps=  963 RMS= 0.96799E-03 Markov E=    -407.0425721     t=   736626.5
WARNING - Quench  182285  did not converge
Qu     182285 E=   405175.0108637729 steps=10000 RMS= 0.25452E-01 Markov E=    -407.0425721     t=   736677.4
Qu     182286 E=     -407.0429956600 steps=  755 RMS= 0.79248E-03 Markov E=    -407.0425721     t=   736680.6
Qu     182287 E=     -407.0425632588 steps=  324 RMS= 0.92217E-03 Markov E=    -407.0429957     t=   736681.5
Qu     182288 E=     -401.1723133143 steps=  582 RMS= 0.97429E-03 Markov E=    -407.0425633     t=   736683.6
Qu     182289 E=     -407.0425557385 steps=  376 RMS= 0.84425E-03 Markov E=    -407.0425633     t=   736684.8
WARNING - Quench  182290  did not converge
Qu     182290 E= 16511734.4435891100 steps=10000 RMS=  10.651     Markov E=    -407.0425557     t=   736742.9
Qu     182291 E=     -398.8826556997 steps=  491 RMS= 0.98151E-03 Markov E=    -407.0425557     t=   736744.4
Qu     182292 E=     -403.0145841554 steps=  392 RMS= 0.95912E-03 Markov E=    -407.0425557     t=   736745.4
Qu     182293 E=     -407.0425850532 steps=  760 RMS= 0.59984E-03 Markov E=    -407.0425557     t=   736748.1
Qu     182294 E=     -407.0425548492 steps=  338 RMS= 0.96867E-03 Markov E=    -407.0425851     t=   736749.0
Qu     182295 E=     -403.2149089303 steps= 1058 RMS= 0.92103E-03 Markov E=    -407.0425548     t=   736752.9
Qu     182296 E=     -400.7238419896 steps=  471 RMS= 0.98414E-03 Markov E=    -407.0425548     t=   736754.3
Qu     182297 E=     -404.1643215037 steps=  467 RMS= 0.98465E-03 Markov E=    -407.0425548     t=   736755.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182298  did not converge
Qu     182298 E=   147584.8873221193 steps= 5602 RMS= 0.15452E-02 Markov E=    -407.0425548     t=   736780.8
Qu     182299 E=     -407.0429797313 steps=  909 RMS= 0.95760E-03 Markov E=    -407.0425548     t=   736784.1
Qu     182300 E=     -401.4655095690 steps=  407 RMS= 0.99547E-03 Markov E=    -407.0429797     t=   736785.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182301  did not converge
Qu     182301 E=   606384.6009847801 steps= 5637 RMS= 0.24933E-01 Markov E=    -407.0429797     t=   736817.3
Qu     182302 E=     -407.0425675278 steps=  678 RMS= 0.92427E-03 Markov E=    -407.0429797     t=   736820.0
Qu     182303 E=     -407.0425797371 steps=  647 RMS= 0.79588E-03 Markov E=    -407.0425675     t=   736822.6
Qu     182304 E=     -390.1528832885 steps=  602 RMS= 0.90014E-03 Markov E=    -407.0425797     t=   736824.9
Qu     182305 E=     -407.0425352835 steps=  347 RMS= 0.79735E-03 Markov E=    -407.0425797     t=   736825.9
Qu     182306 E=     -407.5969576914 steps=  688 RMS= 0.96749E-03 Markov E=    -407.0425353     t=   736828.7
Qu     182307 E=     -396.8980416906 steps=  621 RMS= 0.95540E-03 Markov E=    -407.5969577     t=   736831.0
Qu     182308 E=     -381.9234165141 steps=  609 RMS= 0.95195E-03 Markov E=    -407.5969577     t=   736833.4
Qu     182309 E=     -406.5684351325 steps=  649 RMS= 0.98355E-03 Markov E=    -407.5969577     t=   736836.0
Qu     182310 E=     -402.5432044889 steps=  336 RMS= 0.88812E-03 Markov E=    -407.5969577     t=   736836.9
Qu     182311 E=     -406.5538467402 steps=  766 RMS= 0.83469E-03 Markov E=    -407.5969577     t=   736840.2
Qu     182312 E=     -401.9422014590 steps=  503 RMS= 0.61353E-03 Markov E=    -407.5969577     t=   736842.0
Qu     182313 E=     -398.2016509575 steps=  882 RMS= 0.96647E-03 Markov E=    -407.5969577     t=   736845.9
Qu     182314 E=     -406.6583682603 steps=  341 RMS= 0.77922E-03 Markov E=    -407.5969577     t=   736846.9
Qu     182315 E=     -406.6583619162 steps=  345 RMS= 0.99184E-03 Markov E=    -406.6583683     t=   736847.8
Qu     182316 E=     -406.6583816220 steps=  346 RMS= 0.99557E-03 Markov E=    -406.6583619     t=   736848.8
Qu     182317 E=     -399.7501563475 steps=  426 RMS= 0.99118E-03 Markov E=    -406.6583816     t=   736850.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182318  did not converge
Qu     182318 E=  1571128.9000760750 steps= 7165 RMS= 0.10509E-01 Markov E=    -406.6583816     t=   736890.9
TRP  11 in SEG  1 has failed the amide bond check with angle36.223 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     182319 E=     -403.1474883083 steps=  712 RMS= 0.94185E-03 Markov E=    -406.6583816     t=   736893.8
Qu     182320 E=     -395.8238988814 steps=  832 RMS= 0.75608E-03 Markov E=    -406.6583816     t=   736897.3
Qu     182321 E=     -401.0180841119 steps=  332 RMS= 0.97639E-03 Markov E=    -406.6583816     t=   736898.2
Qu     182322 E=     -399.0539593724 steps=  448 RMS= 0.97494E-03 Markov E=    -406.6583816     t=   736899.6
Qu     182323 E=     -403.1463842791 steps=  452 RMS= 0.85757E-03 Markov E=    -406.6583816     t=   736901.1
Qu     182324 E=     -399.0539493867 steps=  417 RMS= 0.99385E-03 Markov E=    -403.1463843     t=   736902.4
Qu     182325 E=     -389.3588538950 steps=  702 RMS= 0.88756E-03 Markov E=    -403.1463843     t=   736905.3
WARNING - Quench  182326  did not converge
Qu     182326 E=  1045306.1599522320 steps=10000 RMS= 0.70328     Markov E=    -403.1463843     t=   736959.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182327  did not converge
Qu     182327 E=   147467.5802728597 steps= 4434 RMS= 0.47658E-02 Markov E=    -403.1463843     t=   736984.3
Qu     182328 E=     -403.1463582625 steps=  629 RMS= 0.76508E-03 Markov E=    -403.1463843     t=   736986.8
Qu     182329 E=     -407.2171027520 steps=  805 RMS= 0.77043E-03 Markov E=    -403.1463583     t=   736990.1
Qu     182330 E=     -403.6514377137 steps=  701 RMS= 0.72134E-03 Markov E=    -407.2171028     t=   736992.9
Qu     182331 E=     -406.6583942543 steps=  577 RMS= 0.73154E-03 Markov E=    -407.2171028     t=   736995.1
Qu     182332 E=     -403.6475015896 steps=  669 RMS= 0.95463E-03 Markov E=    -407.2171028     t=   736997.8
WARNING - Quench  182333  did not converge
Qu     182333 E=   414169.4080994295 steps=10000 RMS= 0.34074     Markov E=    -407.2171028     t=   737053.8
Qu     182334 E=     -394.4494304392 steps=  671 RMS= 0.78705E-03 Markov E=    -407.2171028     t=   737056.4
Qu     182335 E=     -403.1463781858 steps=  480 RMS= 0.66690E-03 Markov E=    -407.2171028     t=   737058.0
Qu     182336 E=     -398.9666199232 steps=  820 RMS= 0.83687E-03 Markov E=    -407.2171028     t=   737061.5
Qu     182337 E=     -397.3373648623 steps=  551 RMS= 0.67861E-03 Markov E=    -407.2171028     t=   737063.6
Qu     182338 E=     -398.2128631851 steps=  864 RMS= 0.95637E-03 Markov E=    -407.2171028     t=   737067.3
Qu     182339 E=     -401.0885845375 steps=  379 RMS= 0.75827E-03 Markov E=    -407.2171028     t=   737068.4
Qu     182340 E=     -407.1431637075 steps=  399 RMS= 0.99355E-03 Markov E=    -407.2171028     t=   737069.6
Qu     182341 E=     -401.3244940286 steps=  689 RMS= 0.93871E-03 Markov E=    -407.1431637     t=   737072.4
Qu     182342 E=     -394.8889822285 steps=  489 RMS= 0.95113E-03 Markov E=    -407.1431637     t=   737074.0
Qu     182343 E=     -401.1452039418 steps=  526 RMS= 0.96425E-03 Markov E=    -407.1431637     t=   737075.9
Qu     182344 E=     -407.1431602509 steps=  329 RMS= 0.81316E-03 Markov E=    -407.1431637     t=   737076.8
Qu     182345 E=     -403.6475062376 steps=  830 RMS= 0.82650E-03 Markov E=    -407.1431603     t=   737080.3
Qu     182346 E=     -403.6475101507 steps=  452 RMS= 0.82058E-03 Markov E=    -407.1431603     t=   737081.8
Qu     182347 E=     -398.6452336055 steps=  780 RMS= 0.73555E-03 Markov E=    -407.1431603     t=   737085.1
Qu     182348 E=     -398.0237160957 steps=  580 RMS= 0.83042E-03 Markov E=    -407.1431603     t=   737087.2
Qu     182349 E=     -398.7265158557 steps=  381 RMS= 0.78871E-03 Markov E=    -407.1431603     t=   737088.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182350  did not converge
Qu     182350 E=     -403.1695483309 steps=  993 RMS= 0.82304E-02 Markov E=    -407.1431603     t=   737093.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     182351 E=     -399.4194714217 steps=  474 RMS= 0.93523E-03 Markov E=    -407.1431603     t=   737094.6
Qu     182352 E=     -403.6475030958 steps=  499 RMS= 0.91897E-03 Markov E=    -407.1431603     t=   737096.3
Qu     182353 E=     -401.1452148822 steps=  451 RMS= 0.93259E-03 Markov E=    -407.1431603     t=   737097.8
Qu     182354 E=     -398.4984055163 steps=  551 RMS= 0.88904E-03 Markov E=    -407.1431603     t=   737099.8
Qu     182355 E=     -403.1893845821 steps=  993 RMS= 0.89833E-03 Markov E=    -407.1431603     t=   737104.2
Qu     182356 E=     -407.1431594425 steps=  276 RMS= 0.96904E-03 Markov E=    -407.1431603     t=   737104.9
Qu     182357 E=     -403.6475094229 steps=  439 RMS= 0.76620E-03 Markov E=    -407.1431594     t=   737106.3
Qu     182358 E=     -403.6474828502 steps=  448 RMS= 0.98174E-03 Markov E=    -403.6475094     t=   737107.8
Qu     182359 E=     -402.5754904848 steps= 1263 RMS= 0.90466E-03 Markov E=    -403.6474829     t=   737113.6
Qu     182360 E=     -402.5754751829 steps=  621 RMS= 0.93762E-03 Markov E=    -402.5754905     t=   737116.0
Qu     182361 E=     -402.5754918367 steps=  444 RMS= 0.96039E-03 Markov E=    -402.5754752     t=   737117.5
Qu     182362 E=     -405.9976959474 steps=  414 RMS= 0.97677E-03 Markov E=    -402.5754918     t=   737118.8
Qu     182363 E=     -400.4823736136 steps=  535 RMS= 0.88945E-03 Markov E=    -405.9976959     t=   737120.7
Qu     182364 E=     -393.4781145236 steps=  689 RMS= 0.85534E-03 Markov E=    -405.9976959     t=   737123.5
Qu     182365 E=     -397.5069945059 steps=  573 RMS= 0.87381E-03 Markov E=    -405.9976959     t=   737125.7
Qu     182366 E=     -402.5755142777 steps=  686 RMS= 0.73917E-03 Markov E=    -405.9976959     t=   737128.5
Qu     182367 E=     -405.9976843743 steps=  305 RMS= 0.99708E-03 Markov E=    -405.9976959     t=   737129.3
Qu     182368 E=     -402.5754933644 steps=  466 RMS= 0.98911E-03 Markov E=    -405.9976844     t=   737130.9
Qu     182369 E=     -381.7317997492 steps=  770 RMS= 0.97723E-03 Markov E=    -405.9976844     t=   737134.1
Qu     182370 E=     -403.1279369075 steps=  401 RMS= 0.78397E-03 Markov E=    -405.9976844     t=   737135.3
Qu     182371 E=     -393.4261628875 steps=  745 RMS= 0.81873E-03 Markov E=    -405.9976844     t=   737138.4
Qu     182372 E=     -405.9976801771 steps=  302 RMS= 0.99730E-03 Markov E=    -405.9976844     t=   737139.2
Qu     182373 E=     -403.7126623190 steps=  406 RMS= 0.99675E-03 Markov E=    -405.9976802     t=   737140.5
Qu     182374 E=     -405.9977131122 steps=  775 RMS= 0.89100E-03 Markov E=    -405.9976802     t=   737143.8
Qu     182375 E=     -400.4308726161 steps=  449 RMS= 0.99486E-03 Markov E=    -405.9977131     t=   737145.3
Qu     182376 E=     -385.3351995576 steps= 1068 RMS= 0.82586E-03 Markov E=    -405.9977131     t=   737150.0
Qu     182377 E=     -397.6388789952 steps=  603 RMS= 0.79068E-03 Markov E=    -405.9977131     t=   737152.3
Qu     182378 E=     -402.5755012031 steps=  652 RMS= 0.85581E-03 Markov E=    -405.9977131     t=   737154.9
Qu     182379 E=     -382.9252068980 steps= 1057 RMS= 0.91923E-03 Markov E=    -405.9977131     t=   737159.6
Qu     182380 E=     -396.3671062272 steps=  685 RMS= 0.97109E-03 Markov E=    -405.9977131     t=   737162.3
Qu     182381 E=     -402.5754517376 steps=  418 RMS= 0.96861E-03 Markov E=    -405.9977131     t=   737163.6
Qu     182382 E=     -404.9977395514 steps=  353 RMS= 0.96349E-03 Markov E=    -405.9977131     t=   737164.6
Qu     182383 E=     -399.9326722340 steps=  704 RMS= 0.85339E-03 Markov E=    -404.9977396     t=   737167.4
Qu     182384 E=     -399.0878082010 steps=  466 RMS= 0.97777E-03 Markov E=    -404.9977396     t=   737169.0
Qu     182385 E=     -404.1188553758 steps=  453 RMS= 0.89357E-03 Markov E=    -404.9977396     t=   737170.5
Qu     182386 E=     -403.7039924610 steps=  416 RMS= 0.98961E-03 Markov E=    -404.1188554     t=   737171.8
Qu     182387 E=     -399.9988146169 steps=  845 RMS= 0.98937E-03 Markov E=    -404.1188554     t=   737175.4
Qu     182388 E=     -392.0729652001 steps=  741 RMS= 0.75266E-03 Markov E=    -404.1188554     t=   737178.4
Qu     182389 E=     -400.5340730866 steps=  723 RMS= 0.94291E-03 Markov E=    -404.1188554     t=   737181.3
Qu     182390 E=     -404.2465124738 steps=  508 RMS= 0.68357E-03 Markov E=    -404.1188554     t=   737183.1
Qu     182391 E=     -405.7857826469 steps=  312 RMS= 0.98931E-03 Markov E=    -404.2465125     t=   737184.0
Qu     182392 E=     -397.1243210190 steps=  863 RMS= 0.97755E-03 Markov E=    -405.7857826     t=   737187.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182393  did not converge
Qu     182393 E=  1063708.0399735890 steps= 5137 RMS= 0.14959E-01 Markov E=    -405.7857826     t=   737216.9
Qu     182394 E=     -399.5797355550 steps=  633 RMS= 0.78860E-03 Markov E=    -405.7857826     t=   737219.4
Qu     182395 E=     -397.8011804226 steps=  720 RMS= 0.69670E-03 Markov E=    -405.7857826     t=   737222.4
Qu     182396 E=     -404.2448772767 steps=  450 RMS= 0.81138E-03 Markov E=    -405.7857826     t=   737223.9
Qu     182397 E=     -397.6649133969 steps=  537 RMS= 0.78282E-03 Markov E=    -404.2448773     t=   737225.8
Qu     182398 E=     -407.7651342747 steps=  384 RMS= 0.85646E-03 Markov E=    -404.2448773     t=   737227.0
Qu     182399 E=     -400.0611561177 steps=  424 RMS= 0.97457E-03 Markov E=    -407.7651343     t=   737228.3
Qu     182400 E=     -397.9145801170 steps=  639 RMS= 0.85869E-03 Markov E=    -407.7651343     t=   737230.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     182401 E=     -396.1068928368 steps=  516 RMS= 0.77695E-03 Markov E=    -407.7651343     t=   737232.8
Qu     182402 E=     -397.5487235585 steps=  925 RMS= 0.81080E-03 Markov E=    -407.7651343     t=   737236.8
Qu     182403 E=     -391.7986173524 steps=  762 RMS= 0.90417E-03 Markov E=    -407.7651343     t=   737240.1
Qu     182404 E=     -407.7651275587 steps=  449 RMS= 0.81960E-03 Markov E=    -407.7651343     t=   737241.6
Qu     182405 E=     -376.8306866391 steps=  739 RMS= 0.71703E-03 Markov E=    -407.7651276     t=   737244.7
Qu     182406 E=     -407.7651295122 steps=  424 RMS= 0.88766E-03 Markov E=    -407.7651276     t=   737246.0
Qu     182407 E=     -398.0910312170 steps=  531 RMS= 0.85069E-03 Markov E=    -407.7651295     t=   737248.0
Qu     182408 E=     -407.7651083990 steps=  298 RMS= 0.87779E-03 Markov E=    -407.7651295     t=   737248.8
Qu     182409 E=     -398.8704229172 steps=  403 RMS= 0.99808E-03 Markov E=    -407.7651084     t=   737250.0
Qu     182410 E=     -394.1035418301 steps=  691 RMS= 0.84962E-03 Markov E=    -407.7651084     t=   737252.8
Qu     182411 E=     -403.6116170197 steps=  374 RMS= 0.90589E-03 Markov E=    -407.7651084     t=   737254.0
Qu     182412 E=     -407.7651414758 steps=  378 RMS= 0.90148E-03 Markov E=    -407.7651084     t=   737255.1
Qu     182413 E=     -404.7599889505 steps=  450 RMS= 0.93487E-03 Markov E=    -407.7651415     t=   737256.6
Qu     182414 E=     -404.2449348576 steps=  623 RMS= 0.67059E-03 Markov E=    -407.7651415     t=   737259.0
Qu     182415 E=     -397.9145593025 steps=  620 RMS= 0.93127E-03 Markov E=    -404.2449349     t=   737261.4
Qu     182416 E=     -398.7978382399 steps=  873 RMS= 0.95402E-03 Markov E=    -404.2449349     t=   737265.3
Qu     182417 E=     -407.7651408077 steps=  539 RMS= 0.88994E-03 Markov E=    -404.2449349     t=   737267.3
Qu     182418 E=     -395.3128847244 steps=  510 RMS= 0.69367E-03 Markov E=    -407.7651408     t=   737269.1
Qu     182419 E=     -393.7052733181 steps=  740 RMS= 0.85138E-03 Markov E=    -407.7651408     t=   737272.1
Qu     182420 E=     -404.2448858797 steps=  513 RMS= 0.98380E-03 Markov E=    -407.7651408     t=   737274.0
Qu     182421 E=     -407.7650729613 steps=  349 RMS= 0.77438E-03 Markov E=    -407.7651408     t=   737275.0
Qu     182422 E=     -397.6292082884 steps=  943 RMS= 0.92805E-03 Markov E=    -407.7650730     t=   737279.3
WARNING - Quench  182423  did not converge
Qu     182423 E=   971344.3605278382 steps=10000 RMS= 0.32486     Markov E=    -407.7650730     t=   737336.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182424  did not converge
Qu     182424 E=  1488108.3873612310 steps= 3929 RMS= 0.27246E-01 Markov E=    -407.7650730     t=   737358.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182425  did not converge
Qu     182425 E=  1063063.5218457580 steps= 6827 RMS= 0.54925E-01 Markov E=    -407.7650730     t=   737397.4
Qu     182426 E=     -407.2136990869 steps=  497 RMS= 0.84962E-03 Markov E=    -407.7650730     t=   737399.1
Qu     182427 E=     -386.8043346462 steps=  626 RMS= 0.84366E-03 Markov E=    -407.2136991     t=   737401.6
Qu     182428 E=     -393.5822620102 steps=  792 RMS= 0.80627E-03 Markov E=    -407.2136991     t=   737404.9
Qu     182429 E=     -400.6715219880 steps=  751 RMS= 0.82777E-03 Markov E=    -407.2136991     t=   737408.0
Qu     182430 E=     -403.6914863408 steps=  409 RMS= 0.88750E-03 Markov E=    -407.2136991     t=   737409.3
Qu     182431 E=     -396.8794749962 steps=  812 RMS= 0.85283E-03 Markov E=    -407.2136991     t=   737412.8
Qu     182432 E=     -387.9870235761 steps=  640 RMS= 0.96941E-03 Markov E=    -407.2136991     t=   737415.4
Qu     182433 E=     -394.8888297469 steps=  786 RMS= 0.90976E-03 Markov E=    -407.2136991     t=   737418.7
Qu     182434 E=     -407.2136959425 steps=  334 RMS= 0.99060E-03 Markov E=    -407.2136991     t=   737419.6
Qu     182435 E=     -403.6914952372 steps=  448 RMS= 0.72641E-03 Markov E=    -407.2136959     t=   737421.1
Qu     182436 E=     -407.2137092143 steps=  449 RMS= 0.90504E-03 Markov E=    -403.6914952     t=   737422.6
Qu     182437 E=     -382.8125264740 steps=  874 RMS= 0.70643E-03 Markov E=    -407.2137092     t=   737426.3
Qu     182438 E=     -405.7810855222 steps=  502 RMS= 0.89599E-03 Markov E=    -407.2137092     t=   737428.1
Qu     182439 E=     -398.7979018160 steps=  372 RMS= 0.90793E-03 Markov E=    -405.7810855     t=   737429.2
Qu     182440 E=     -397.3425378802 steps=  568 RMS= 0.94194E-03 Markov E=    -405.7810855     t=   737431.2
Qu     182441 E=     -397.4389713130 steps=  925 RMS= 0.49329E-03 Markov E=    -405.7810855     t=   737435.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182442  did not converge
Qu     182442 E=   940252.8246319129 steps= 8664 RMS= 0.24361E-01 Markov E=    -405.7810855     t=   737484.0
Qu     182443 E=     -399.5358911485 steps=  524 RMS= 0.98952E-03 Markov E=    -405.7810855     t=   737485.9
Qu     182444 E=     -402.8893037963 steps=  398 RMS= 0.76016E-03 Markov E=    -405.7810855     t=   737487.1
Qu     182445 E=     -395.8819178294 steps=  496 RMS= 0.75442E-03 Markov E=    -405.7810855     t=   737488.8
Qu     182446 E=     -398.9028402842 steps=  816 RMS= 0.57977E-03 Markov E=    -405.7810855     t=   737492.3
Qu     182447 E=     -399.5228741240 steps=  440 RMS= 0.77839E-03 Markov E=    -405.7810855     t=   737493.7
Qu     182448 E=     -405.7810915213 steps=  328 RMS= 0.98062E-03 Markov E=    -405.7810855     t=   737494.6
Qu     182449 E=     -405.7810774279 steps=  387 RMS= 0.98653E-03 Markov E=    -405.7810915     t=   737495.7
Qu     182450 E=     -399.0592927656 steps=  414 RMS= 0.87343E-03 Markov E=    -405.7810774     t=   737497.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     182451 E=     -402.8893130076 steps=  388 RMS= 0.94994E-03 Markov E=    -405.7810774     t=   737498.2
Qu     182452 E=     -396.0370784707 steps=  789 RMS= 0.96920E-03 Markov E=    -405.7810774     t=   737501.5
Qu     182453 E=     -405.7810926384 steps=  381 RMS= 0.82526E-03 Markov E=    -405.7810774     t=   737502.6
Qu     182454 E=     -402.8892713516 steps=  468 RMS= 0.97030E-03 Markov E=    -405.7810926     t=   737504.2
Qu     182455 E=     -400.3272477381 steps=  409 RMS= 0.77322E-03 Markov E=    -405.7810926     t=   737505.5
Qu     182456 E=     -399.5359560620 steps=  451 RMS= 0.99600E-03 Markov E=    -405.7810926     t=   737506.9
Qu     182457 E=     -384.4304688116 steps=  567 RMS= 0.63543E-03 Markov E=    -405.7810926     t=   737509.1
Qu     182458 E=     -405.7810953949 steps=  391 RMS= 0.83974E-03 Markov E=    -405.7810926     t=   737510.3
Qu     182459 E=     -392.5932495057 steps=  610 RMS= 0.86244E-03 Markov E=    -405.7810954     t=   737512.6
WARNING - Quench  182460  did not converge
Qu     182460 E=   912827.3922020071 steps=10000 RMS=  2.4791     Markov E=    -405.7810954     t=   737569.9
Qu     182461 E=     -402.8893258444 steps=  486 RMS= 0.96713E-03 Markov E=    -405.7810954     t=   737571.5
Qu     182462 E=     -402.8892753399 steps=  400 RMS= 0.99259E-03 Markov E=    -405.7810954     t=   737572.8
Qu     182463 E=     -403.4533109454 steps=  798 RMS= 0.90733E-03 Markov E=    -405.7810954     t=   737576.2
Qu     182464 E=     -394.2027172722 steps=  615 RMS= 0.93935E-03 Markov E=    -405.7810954     t=   737578.5
Qu     182465 E=     -403.4533286088 steps=  420 RMS= 0.99120E-03 Markov E=    -405.7810954     t=   737579.8
Qu     182466 E=     -395.5995687497 steps=  417 RMS= 0.97902E-03 Markov E=    -405.7810954     t=   737581.1
Qu     182467 E=     -403.4532007771 steps=  773 RMS= 0.99270E-03 Markov E=    -405.7810954     t=   737584.4
Qu     182468 E=     -403.4533448255 steps=  511 RMS= 0.97628E-03 Markov E=    -405.7810954     t=   737586.2
Qu     182469 E=     -393.0825568561 steps=  672 RMS= 0.45306E-03 Markov E=    -405.7810954     t=   737588.8
Qu     182470 E=     -386.6598167338 steps=  646 RMS= 0.97565E-03 Markov E=    -405.7810954     t=   737591.3
Qu     182471 E=     -402.8893227833 steps=  746 RMS= 0.85200E-03 Markov E=    -405.7810954     t=   737594.4
Qu     182472 E=     -402.8987203195 steps=  919 RMS= 0.83338E-03 Markov E=    -402.8893228     t=   737598.5
Qu     182473 E=     -402.8893500898 steps=  488 RMS= 0.78255E-03 Markov E=    -402.8987203     t=   737600.1
Qu     182474 E=     -403.6043883679 steps=  719 RMS= 0.84299E-03 Markov E=    -402.8893501     t=   737603.1
Qu     182475 E=     -395.7917980002 steps=  800 RMS= 0.97056E-03 Markov E=    -403.6043884     t=   737606.5
Qu     182476 E=     -403.4533051452 steps=  354 RMS= 0.86736E-03 Markov E=    -403.6043884     t=   737607.5
Qu     182477 E=     -403.4532576647 steps=  407 RMS= 0.98069E-03 Markov E=    -403.6043884     t=   737608.8
Qu     182478 E=     -403.4532577105 steps=  658 RMS= 0.97143E-03 Markov E=    -403.4532577     t=   737611.5
Qu     182479 E=     -397.7996134466 steps=  816 RMS= 0.69924E-03 Markov E=    -403.4532577     t=   737615.0
Qu     182480 E=     -403.4533148496 steps=  777 RMS= 0.74223E-03 Markov E=    -403.4532577     t=   737618.4
Qu     182481 E=     -403.4533166354 steps=  644 RMS= 0.69411E-03 Markov E=    -403.4533148     t=   737621.0
Qu     182482 E=     -393.5767116956 steps=  857 RMS= 0.77548E-03 Markov E=    -403.4533166     t=   737624.7
Qu     182483 E=     -402.8892298992 steps=  747 RMS= 0.85858E-03 Markov E=    -403.4533166     t=   737627.8
Qu     182484 E=     -403.4533463686 steps=  533 RMS= 0.97774E-03 Markov E=    -403.4533166     t=   737629.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182485  did not converge
Qu     182485 E=   969202.6990715533 steps= 7573 RMS= 0.29654E-01 Markov E=    -403.4533464     t=   737673.1
Qu     182486 E=     -398.1541027330 steps=  627 RMS= 0.72115E-03 Markov E=    -403.4533464     t=   737675.5
Qu     182487 E=     -403.4533327284 steps=  548 RMS= 0.84545E-03 Markov E=    -403.4533464     t=   737677.5
Qu     182488 E=     -403.4533394638 steps=  409 RMS= 0.99567E-03 Markov E=    -403.4533327     t=   737678.8
Qu     182489 E=     -400.8544180743 steps= 1014 RMS= 0.53564E-03 Markov E=    -403.4533395     t=   737683.5
Qu     182490 E=     -403.4533417412 steps=  785 RMS= 0.94320E-03 Markov E=    -403.4533395     t=   737686.9
Qu     182491 E=     -403.4532288575 steps=  629 RMS= 0.98160E-03 Markov E=    -403.4533417     t=   737689.4
Qu     182492 E=     -389.4091634334 steps=  493 RMS= 0.95042E-03 Markov E=    -403.4532289     t=   737691.1
Qu     182493 E=     -403.4533593034 steps=  413 RMS= 0.97181E-03 Markov E=    -403.4532289     t=   737692.4
Qu     182494 E=     -403.4533555778 steps=  677 RMS= 0.95777E-03 Markov E=    -403.4533593     t=   737695.2
Qu     182495 E=     -403.4533458109 steps=  569 RMS= 0.94600E-03 Markov E=    -403.4533556     t=   737697.4
Qu     182496 E=     -405.6998881912 steps=  490 RMS= 0.81493E-03 Markov E=    -403.4533458     t=   737699.1
Qu     182497 E=     -403.8334704068 steps=  392 RMS= 0.79876E-03 Markov E=    -405.6998882     t=   737700.3
Qu     182498 E=     -405.6998864068 steps=  467 RMS= 0.99901E-03 Markov E=    -405.6998882     t=   737701.9
Qu     182499 E=     -400.5849811310 steps=  501 RMS= 0.88623E-03 Markov E=    -405.6998864     t=   737703.6
Qu     182500 E=     -378.5760084020 steps=  645 RMS= 0.78664E-03 Markov E=    -405.6998864     t=   737706.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     182501 E=     -405.6998890894 steps=  408 RMS= 0.90917E-03 Markov E=    -405.6998864     t=   737707.6
Qu     182502 E=     -405.6998503034 steps=  384 RMS= 0.90689E-03 Markov E=    -405.6998891     t=   737708.7
Qu     182503 E=     -405.6998794139 steps=  318 RMS= 0.98473E-03 Markov E=    -405.6998503     t=   737709.6
Qu     182504 E=     -405.6998856021 steps=  401 RMS= 0.83613E-03 Markov E=    -405.6998794     t=   737710.9
Qu     182505 E=     -394.9048918261 steps=  669 RMS= 0.89900E-03 Markov E=    -405.6998856     t=   737713.6
Qu     182506 E=     -405.6998777916 steps=  325 RMS= 0.93239E-03 Markov E=    -405.6998856     t=   737714.5
Qu     182507 E=     -405.6998809877 steps=  454 RMS= 0.96695E-03 Markov E=    -405.6998778     t=   737716.0
Qu     182508 E=     -395.6212373979 steps=  692 RMS= 0.84589E-03 Markov E=    -405.6998810     t=   737718.9
Qu     182509 E=     -400.0284534641 steps=  489 RMS= 0.94466E-03 Markov E=    -405.6998810     t=   737720.6
Qu     182510 E=     3317.3182093782 steps=  809 RMS= 0.98882E-03 Markov E=    -405.6998810     t=   737724.1
Qu     182511 E=     -399.0125271522 steps=  435 RMS= 0.80930E-03 Markov E=    -405.6998810     t=   737725.5
Qu     182512 E=     -394.2370059319 steps=  514 RMS= 0.96929E-03 Markov E=    -405.6998810     t=   737727.3
Qu     182513 E=     -405.6998612871 steps=  322 RMS= 0.98608E-03 Markov E=    -405.6998810     t=   737728.2
Qu     182514 E=     -386.4668286579 steps=  639 RMS= 0.84035E-03 Markov E=    -405.6998613     t=   737730.8
Qu     182515 E=     -403.7427859752 steps=  644 RMS= 0.88539E-03 Markov E=    -405.6998613     t=   737733.4
Qu     182516 E=     -405.6998961213 steps=  380 RMS= 0.97119E-03 Markov E=    -405.6998613     t=   737734.5
Qu     182517 E=     -405.6998972382 steps=  488 RMS= 0.84162E-03 Markov E=    -405.6998961     t=   737736.2
Qu     182518 E=     -398.8731934765 steps=  650 RMS= 0.75413E-03 Markov E=    -405.6998972     t=   737738.8
Qu     182519 E=     -400.0284435741 steps=  518 RMS= 0.90272E-03 Markov E=    -405.6998972     t=   737740.6
Qu     182520 E=     -384.7030444109 steps=  618 RMS= 0.98296E-03 Markov E=    -405.6998972     t=   737742.9
Qu     182521 E=     -399.0408779244 steps=  568 RMS= 0.89408E-03 Markov E=    -405.6998972     t=   737744.9
WARNING - Quench  182522  did not converge
Qu     182522 E=  1014869.5269981010 steps=10000 RMS= 0.50312E-01 Markov E=    -405.6998972     t=   737800.1
Qu     182523 E=     -405.1643220190 steps=  509 RMS= 0.91805E-03 Markov E=    -405.6998972     t=   737802.0
Qu     182524 E=     -403.3279318839 steps=  526 RMS= 0.94753E-03 Markov E=    -405.1643220     t=   737803.9
Qu     182525 E=     -389.8576683362 steps=  644 RMS= 0.92114E-03 Markov E=    -405.1643220     t=   737806.4
Qu     182526 E=     -400.1581258138 steps=  505 RMS= 0.94331E-03 Markov E=    -405.1643220     t=   737808.2
Qu     182527 E=     -405.6998927038 steps=  733 RMS= 0.85297E-03 Markov E=    -405.1643220     t=   737811.2
Qu     182528 E=     -400.0284093210 steps=  482 RMS= 0.94170E-03 Markov E=    -405.6998927     t=   737812.8
Qu     182529 E=     -400.0284080073 steps=  651 RMS= 0.65216E-03 Markov E=    -405.6998927     t=   737815.4
Qu     182530 E=     -405.6998952372 steps=  461 RMS= 0.90439E-03 Markov E=    -405.6998927     t=   737816.9
Qu     182531 E=     2801.7283859671 steps=  677 RMS= 0.92030E-03 Markov E=    -405.6998952     t=   737819.7
Qu     182532 E=     -405.6998972987 steps=  378 RMS= 0.70327E-03 Markov E=    -405.6998952     t=   737820.8
Qu     182533 E=     -400.0284429721 steps=  465 RMS= 0.83691E-03 Markov E=    -405.6998973     t=   737822.4
Qu     182534 E=     -399.7285080661 steps=  418 RMS= 0.97405E-03 Markov E=    -405.6998973     t=   737823.7
Qu     182535 E=     -405.6998894499 steps=  363 RMS= 0.84533E-03 Markov E=    -405.6998973     t=   737824.8
Qu     182536 E=     -403.8368000250 steps=  641 RMS= 0.76411E-03 Markov E=    -405.6998894     t=   737827.4
Qu     182537 E=     -405.1643027789 steps=  646 RMS= 0.93168E-03 Markov E=    -405.6998894     t=   737830.0
Qu     182538 E=     -379.9435965275 steps=  470 RMS= 0.94935E-03 Markov E=    -405.1643028     t=   737831.6
Qu     182539 E=     -405.1643196601 steps=  425 RMS= 0.78956E-03 Markov E=    -405.1643028     t=   737833.0
Qu     182540 E=     -405.2508394632 steps=  684 RMS= 0.75169E-03 Markov E=    -405.1643197     t=   737835.8
Qu     182541 E=     -394.4467283030 steps=  701 RMS= 0.59390E-03 Markov E=    -405.2508395     t=   737838.6
Qu     182542 E=     -394.7016910456 steps=  517 RMS= 0.91684E-03 Markov E=    -405.2508395     t=   737840.5
Qu     182543 E=     -398.2856397125 steps=  461 RMS= 0.96027E-03 Markov E=    -405.2508395     t=   737842.1
Qu     182544 E=     -405.1643310984 steps=  588 RMS= 0.98557E-03 Markov E=    -405.2508395     t=   737844.3
WARNING - Quench  182545  did not converge
Qu     182545 E=  1740581.9330942510 steps=10000 RMS=  1.1558     Markov E=    -405.1643311     t=   737902.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182546  did not converge
Qu     182546 E=   971343.3285622384 steps= 4962 RMS= 0.50171E-01 Markov E=    -405.1643311     t=   737930.4
Qu     182547 E=     -405.1643164395 steps=  411 RMS= 0.67975E-03 Markov E=    -405.1643311     t=   737931.7
Qu     182548 E=     -405.1643203329 steps=  413 RMS= 0.95417E-03 Markov E=    -405.1643164     t=   737933.0
Qu     182549 E=     -405.1643172438 steps=  337 RMS= 0.70221E-03 Markov E=    -405.1643203     t=   737933.9
Qu     182550 E=     -405.1643265280 steps=  654 RMS= 0.82408E-03 Markov E=    -405.1643172     t=   737936.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     182551 E=     -399.5265792445 steps=  428 RMS= 0.94765E-03 Markov E=    -405.1643265     t=   737937.9
Qu     182552 E=     -403.3279523600 steps=  329 RMS= 0.89905E-03 Markov E=    -405.1643265     t=   737938.9
Qu     182553 E=     -390.1343695570 steps=  495 RMS= 0.96824E-03 Markov E=    -403.3279524     t=   737940.6
Qu     182554 E=     -399.6119859357 steps=  670 RMS= 0.99984E-03 Markov E=    -403.3279524     t=   737943.3
Qu     182555 E=     -399.5265795862 steps=  507 RMS= 0.83761E-03 Markov E=    -403.3279524     t=   737945.1
Qu     182556 E=     -403.3279548602 steps=  419 RMS= 0.93259E-03 Markov E=    -403.3279524     t=   737946.5
Qu     182557 E=     -403.3405170981 steps=  493 RMS= 0.97938E-03 Markov E=    -403.3279549     t=   737948.2
Qu     182558 E=     -399.6280939078 steps=  818 RMS= 0.71958E-03 Markov E=    -403.3405171     t=   737951.7
Qu     182559 E=     -395.6157678433 steps=  424 RMS= 0.97686E-03 Markov E=    -403.3405171     t=   737953.0
Qu     182560 E=     -388.5109374282 steps=  703 RMS= 0.84267E-03 Markov E=    -403.3405171     t=   737955.9
Qu     182561 E=     -403.3279095154 steps=  348 RMS= 0.96245E-03 Markov E=    -403.3405171     t=   737956.9
Qu     182562 E=     -392.3598538040 steps=  813 RMS= 0.75320E-03 Markov E=    -403.3279095     t=   737960.4
Qu     182563 E=     -403.0316471164 steps=  454 RMS= 0.73716E-03 Markov E=    -403.3279095     t=   737961.9
Qu     182564 E=     -405.1643219272 steps=  487 RMS= 0.90738E-03 Markov E=    -403.3279095     t=   737963.6
Qu     182565 E=     -405.1642973883 steps=  352 RMS= 0.91408E-03 Markov E=    -405.1643219     t=   737964.6
Qu     182566 E=     -383.3641911093 steps= 1264 RMS= 0.94216E-03 Markov E=    -405.1642974     t=   737970.7
Qu     182567 E=     -405.1643298338 steps=  515 RMS= 0.93683E-03 Markov E=    -405.1642974     t=   737972.5
Qu     182568 E=     -401.3014624748 steps=  424 RMS= 0.93454E-03 Markov E=    -405.1643298     t=   737973.9
Qu     182569 E=     -394.2370104727 steps=  518 RMS= 0.89955E-03 Markov E=    -405.1643298     t=   737975.8
Qu     182570 E=     -405.1743107369 steps=  758 RMS= 0.94466E-03 Markov E=    -405.1643298     t=   737979.0
Qu     182571 E=     -390.1343049175 steps=  438 RMS= 0.97352E-03 Markov E=    -405.1743107     t=   737980.5
Qu     182572 E=     -405.1643312681 steps=  509 RMS= 0.97353E-03 Markov E=    -405.1743107     t=   737982.3
Qu     182573 E=     -405.1643169448 steps=  367 RMS= 0.92206E-03 Markov E=    -405.1643313     t=   737983.4
Qu     182574 E=     -398.4021418621 steps=  622 RMS= 0.74051E-03 Markov E=    -405.1643169     t=   737985.9
Qu     182575 E=     -403.3279560141 steps=  388 RMS= 0.99693E-03 Markov E=    -405.1643169     t=   737987.0
Qu     182576 E=     -403.3279385683 steps=  346 RMS= 0.97010E-03 Markov E=    -403.3279560     t=   737988.0
Qu     182577 E=     -403.6711348440 steps=  511 RMS= 0.84820E-03 Markov E=    -403.3279386     t=   737989.9
Qu     182578 E=     -403.6691647554 steps=  369 RMS= 0.96458E-03 Markov E=    -403.6711348     t=   737991.0
Qu     182579 E=     -402.3738793574 steps=  473 RMS= 0.82411E-03 Markov E=    -403.6691648     t=   737992.5
Qu     182580 E=     -402.3738880048 steps=  678 RMS= 0.85002E-03 Markov E=    -402.3738794     t=   737995.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182581  did not converge
Qu     182581 E=   912829.5435426597 steps= 8068 RMS= 0.17060E-01 Markov E=    -402.3738880     t=   738041.5
Qu     182582 E=     -392.2475113516 steps=  668 RMS= 0.83866E-03 Markov E=    -402.3738880     t=   738044.3
Qu     182583 E=     -397.9221503277 steps=  459 RMS= 0.83653E-03 Markov E=    -402.3738880     t=   738045.8
Qu     182584 E=     -392.2296018139 steps=  533 RMS= 0.93323E-03 Markov E=    -402.3738880     t=   738047.7
Qu     182585 E=     -402.3738631423 steps=  401 RMS= 0.91368E-03 Markov E=    -402.3738880     t=   738049.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182586  did not converge
Qu     182586 E=  1025872.4468865290 steps= 8524 RMS= 0.72530E-01 Markov E=    -402.3738631     t=   738096.9
Qu     182587 E=     -399.5915320666 steps=  345 RMS= 0.98683E-03 Markov E=    -402.3738631     t=   738097.9
Qu     182588 E=     -402.3738826138 steps=  661 RMS= 0.96007E-03 Markov E=    -402.3738631     t=   738100.5
Qu     182589 E=     -399.5915655140 steps=  337 RMS= 0.97899E-03 Markov E=    -402.3738826     t=   738101.5
Qu     182590 E=     -397.9221649296 steps=  407 RMS= 0.90184E-03 Markov E=    -402.3738826     t=   738102.7
Qu     182591 E=     -402.3738840277 steps=  538 RMS= 0.93741E-03 Markov E=    -402.3738826     t=   738104.7
Qu     182592 E=     -402.3738642866 steps=  645 RMS= 0.81471E-03 Markov E=    -402.3738840     t=   738107.2
Qu     182593 E=     -402.3738547418 steps=  394 RMS= 0.96481E-03 Markov E=    -402.3738643     t=   738108.4
Qu     182594 E=     -387.0834554965 steps=  821 RMS= 0.93321E-03 Markov E=    -402.3738547     t=   738111.9
Qu     182595 E=     -392.9178677902 steps=  471 RMS= 0.95211E-03 Markov E=    -402.3738547     t=   738113.4
Qu     182596 E=     -402.3738784385 steps=  599 RMS= 0.80204E-03 Markov E=    -402.3738547     t=   738115.7
Qu     182597 E=     -402.3738084174 steps=  683 RMS= 0.96598E-03 Markov E=    -402.3738784     t=   738118.5
Qu     182598 E=     -402.3738641625 steps=  402 RMS= 0.93168E-03 Markov E=    -402.3738084     t=   738119.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182599  did not converge
Qu     182599 E=  1063710.5741221280 steps= 9507 RMS= 0.17085E-01 Markov E=    -402.3738642     t=   738174.6
Qu     182600 E=     -391.7677900149 steps=  494 RMS= 0.87820E-03 Markov E=    -402.3738642     t=   738176.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     182601 E=     -398.1181506655 steps=  369 RMS= 0.84016E-03 Markov E=    -402.3738642     t=   738177.5
Qu     182602 E=     -403.6691594605 steps=  591 RMS= 0.84760E-03 Markov E=    -402.3738642     t=   738179.8
Qu     182603 E=     -388.7978852892 steps=  538 RMS= 0.89476E-03 Markov E=    -403.6691595     t=   738181.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182604  did not converge
Qu     182604 E=   414167.1051739305 steps= 8679 RMS= 0.80641E-02 Markov E=    -403.6691595     t=   738231.3
Qu     182605 E=     -395.0842628389 steps=  672 RMS= 0.79919E-03 Markov E=    -403.6691595     t=   738234.0
Qu     182606 E=     -402.9406969314 steps=  633 RMS= 0.86399E-03 Markov E=    -403.6691595     t=   738236.5
Qu     182607 E=     -397.8179541679 steps=  448 RMS= 0.94245E-03 Markov E=    -402.9406969     t=   738237.9
Qu     182608 E=     -402.9407088491 steps=  555 RMS= 0.81127E-03 Markov E=    -402.9406969     t=   738240.0
Qu     182609 E=     -387.2505390774 steps=  919 RMS= 0.84952E-03 Markov E=    -402.9407088     t=   738244.1
Qu     182610 E=     -399.7347820101 steps=  868 RMS= 0.60519E-03 Markov E=    -402.9407088     t=   738247.8
WARNING - Quench  182611  did not converge
Qu     182611 E=  1070595.9808358700 steps=10000 RMS=  2.2364     Markov E=    -402.9407088     t=   738304.0
Qu     182612 E=     -392.9038181703 steps=  753 RMS= 0.99445E-03 Markov E=    -402.9407088     t=   738307.1
Qu     182613 E=     -397.1101366417 steps=  555 RMS= 0.95740E-03 Markov E=    -402.9407088     t=   738309.1
Qu     182614 E=     -402.9556438637 steps=  684 RMS= 0.95651E-03 Markov E=    -402.9407088     t=   738311.9
Qu     182615 E=     -402.9406814924 steps=  483 RMS= 0.98813E-03 Markov E=    -402.9556439     t=   738313.5
Qu     182616 E=     -391.6337787474 steps=  479 RMS= 0.98776E-03 Markov E=    -402.9406815     t=   738315.1
Qu     182617 E=     -385.5290311932 steps=  454 RMS= 0.98885E-03 Markov E=    -402.9406815     t=   738316.6
Qu     182618 E=     -385.0561177758 steps=  520 RMS= 0.88362E-03 Markov E=    -402.9406815     t=   738318.4
Qu     182619 E=     -384.5514585610 steps=  800 RMS= 0.58581E-03 Markov E=    -402.9406815     t=   738321.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182620  did not converge
Qu     182620 E=  1019783.8508133920 steps= 7830 RMS= 0.13711     Markov E=    -402.9406815     t=   738365.8
Qu     182621 E=     -402.9406983777 steps=  681 RMS= 0.91947E-03 Markov E=    -402.9406815     t=   738368.6
Qu     182622 E=     -387.3329548366 steps=  420 RMS= 0.67747E-03 Markov E=    -402.9406984     t=   738369.9
Qu     182623 E=     -388.1527060503 steps=  993 RMS= 0.93823E-03 Markov E=    -402.9406984     t=   738374.3
Qu     182624 E=     -402.9407080823 steps=  414 RMS= 0.88993E-03 Markov E=    -402.9406984     t=   738375.6
Qu     182625 E=     -404.1497287494 steps=  445 RMS= 0.81201E-03 Markov E=    -402.9407081     t=   738377.0
Qu     182626 E=     2105.5675732514 steps=  637 RMS= 0.92506E-03 Markov E=    -404.1497287     t=   738379.5
WARNING - Quench  182627  did not converge
Qu     182627 E=   971341.3920723597 steps=10000 RMS= 0.48317     Markov E=    -404.1497287     t=   738435.8
Qu     182628 E=     -400.4762883887 steps=  394 RMS= 0.83101E-03 Markov E=    -404.1497287     t=   738437.0
WARNING - Quench  182629  did not converge
Qu     182629 E=  1555062.2825464580 steps=10000 RMS=  21.135     Markov E=    -404.1497287     t=   738493.0
Qu     182630 E=     -399.4094155540 steps=  752 RMS= 0.92111E-03 Markov E=    -404.1497287     t=   738496.2
Qu     182631 E=     -382.6434076731 steps=  722 RMS= 0.90643E-03 Markov E=    -404.1497287     t=   738499.1
Qu     182632 E=     -383.8858368919 steps=  542 RMS= 0.84278E-03 Markov E=    -404.1497287     t=   738501.1
Qu     182633 E=     -390.1942013508 steps=  478 RMS= 0.84066E-03 Markov E=    -404.1497287     t=   738502.8
Qu     182634 E=     -395.9781996525 steps=  784 RMS= 0.77563E-03 Markov E=    -404.1497287     t=   738506.1
Qu     182635 E=     -388.6037889177 steps=  427 RMS= 0.97792E-03 Markov E=    -404.1497287     t=   738507.4
Qu     182636 E=     -402.9406781441 steps=  388 RMS= 0.99909E-03 Markov E=    -404.1497287     t=   738508.6
Qu     182637 E=     -402.8986535238 steps=  742 RMS= 0.63863E-03 Markov E=    -404.1497287     t=   738511.6
Qu     182638 E=     -392.9040011897 steps=  623 RMS= 0.97855E-03 Markov E=    -402.8986535     t=   738514.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182639  did not converge
Qu     182639 E=   606384.7369565855 steps= 8564 RMS= 0.10539E-01 Markov E=    -402.8986535     t=   738563.5
Qu     182640 E=     -386.5409946586 steps=  518 RMS= 0.94925E-03 Markov E=    -402.8986535     t=   738565.3
Qu     182641 E=     -404.2417760795 steps=  276 RMS= 0.95312E-03 Markov E=    -402.8986535     t=   738566.0
Qu     182642 E=     -391.4102048817 steps=  731 RMS= 0.87712E-03 Markov E=    -404.2417761     t=   738569.0
Qu     182643 E=     -404.0255871589 steps=  457 RMS= 0.89067E-03 Markov E=    -404.2417761     t=   738570.6
newres> Moving current best minimum to position      1 in the AVOID list E=    -415.5088130    
newres> Energy has not improved since step   177642 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     182644 E=     -396.3609088581 steps=  608 RMS= 0.60861E-03 Markov E=    -404.2417810     t=   738574.7
Qu     182645 E=     -397.1771912329 steps=  485 RMS= 0.75545E-03 Markov E=    -404.2417810     t=   738576.2
Qu     182646 E=     -396.5249237940 steps=  664 RMS= 0.92538E-03 Markov E=    -404.2417810     t=   738578.8
Qu     182647 E=     -378.4753858114 steps=  988 RMS= 0.73910E-03 Markov E=    -404.2417810     t=   738583.1
Qu     182648 E=     -390.4273216340 steps=  628 RMS= 0.69072E-03 Markov E=    -404.2417810     t=   738585.5
Qu     182649 E=     -393.4679491707 steps=  907 RMS= 0.97869E-03 Markov E=    -404.2417810     t=   738589.4
Qu     182650 E=     -389.3149362162 steps=  864 RMS= 0.69284E-03 Markov E=    -404.2417810     t=   738593.1
Acceptance ratio for previous     50 steps=  0.1250  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     182651 E=     -389.7410765212 steps=  453 RMS= 0.99180E-03 Markov E=    -404.2417810     t=   738594.6
Qu     182652 E=     -380.1521396721 steps=  842 RMS= 0.65045E-03 Markov E=    -404.2417810     t=   738598.1
Qu     182653 E=     2072.6146476154 steps=  691 RMS= 0.80267E-03 Markov E=    -404.2417810     t=   738601.1
Qu     182654 E=     -383.2114375225 steps=  607 RMS= 0.99470E-03 Markov E=    -404.2417810     t=   738603.4
Qu     182655 E=     -397.3967265109 steps=  460 RMS= 0.99695E-03 Markov E=    -404.2417810     t=   738604.9
Qu     182656 E=     -393.3444650465 steps=  667 RMS= 0.77998E-03 Markov E=    -404.2417810     t=   738607.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182657  did not converge
Qu     182657 E=   607203.8022363007 steps= 6719 RMS= 0.75013E-02 Markov E=    -404.2417810     t=   738645.5
Qu     182658 E=     -404.0255978685 steps=  478 RMS= 0.81106E-03 Markov E=    -404.2417810     t=   738647.2
Qu     182659 E=     -398.8186223851 steps=  533 RMS= 0.81551E-03 Markov E=    -404.0255979     t=   738649.1
Qu     182660 E=     -397.3290909184 steps=  462 RMS= 0.86422E-03 Markov E=    -404.0255979     t=   738650.7
Qu     182661 E=     -398.8185057969 steps=  619 RMS= 0.95689E-03 Markov E=    -404.0255979     t=   738653.1
Qu     182662 E=     -397.9871185890 steps=  447 RMS= 0.94894E-03 Markov E=    -404.0255979     t=   738654.5
Qu     182663 E=     -398.3642142244 steps=  428 RMS= 0.65846E-03 Markov E=    -404.0255979     t=   738655.9
Qu     182664 E=     -398.8185238626 steps=  442 RMS= 0.83260E-03 Markov E=    -404.0255979     t=   738657.3
Qu     182665 E=     -398.8194843271 steps=  646 RMS= 0.97165E-03 Markov E=    -404.0255979     t=   738659.8
Qu     182666 E=     -395.3275722860 steps=  629 RMS= 0.76226E-03 Markov E=    -404.0255979     t=   738662.2
Qu     182667 E=     -398.8185337816 steps=  473 RMS= 0.83698E-03 Markov E=    -404.0255979     t=   738663.8
WARNING - Quench  182668  did not converge
Qu     182668 E=  1025877.8747021980 steps=10000 RMS= 0.32548     Markov E=    -404.0255979     t=   738720.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182669  did not converge
Qu     182669 E=     -392.0345777023 steps=  989 RMS= 0.18383E-01 Markov E=    -404.0255979     t=   738724.9
Qu     182670 E=     -398.8185215483 steps=  461 RMS= 0.99534E-03 Markov E=    -404.0255979     t=   738726.5
Qu     182671 E=     -404.0255959953 steps=  505 RMS= 0.96835E-03 Markov E=    -404.0255979     t=   738728.3
Qu     182672 E=     -399.1639232023 steps=  814 RMS= 0.93242E-03 Markov E=    -404.0255960     t=   738731.8
Qu     182673 E=     -398.8185029981 steps=  426 RMS= 0.93462E-03 Markov E=    -404.0255960     t=   738733.1
Qu     182674 E=     -404.0256889956 steps=  476 RMS= 0.87268E-03 Markov E=    -404.0255960     t=   738734.8
Qu     182675 E=     -404.0256045715 steps=  417 RMS= 0.68450E-03 Markov E=    -404.0256890     t=   738736.1
Qu     182676 E=     -393.8011440379 steps=  817 RMS= 0.90249E-03 Markov E=    -404.0256046     t=   738739.6
Qu     182677 E=     -395.1851147453 steps=  453 RMS= 0.73154E-03 Markov E=    -404.0256046     t=   738741.0
Qu     182678 E=     -398.8185268499 steps=  561 RMS= 0.90506E-03 Markov E=    -404.0256046     t=   738743.1
Qu     182679 E=     -398.8184416159 steps=  368 RMS= 0.83615E-03 Markov E=    -404.0256046     t=   738744.2
Qu     182680 E=     -395.4982597506 steps=  775 RMS= 0.98550E-03 Markov E=    -404.0256046     t=   738747.4
Qu     182681 E=     -398.8185247855 steps=  447 RMS= 0.68835E-03 Markov E=    -404.0256046     t=   738748.9
Qu     182682 E=     -404.0255978885 steps=  518 RMS= 0.89169E-03 Markov E=    -404.0256046     t=   738750.8
Qu     182683 E=     -388.5324435843 steps=  696 RMS= 0.97679E-03 Markov E=    -404.0255979     t=   738753.6
Qu     182684 E=     -404.2265712321 steps=  495 RMS= 0.93743E-03 Markov E=    -404.0255979     t=   738755.3
Qu     182685 E=     -385.2021494871 steps=  782 RMS= 0.76921E-03 Markov E=    -404.2265712     t=   738758.6
Qu     182686 E=     -404.7554544648 steps=  348 RMS= 0.97921E-03 Markov E=    -404.2265712     t=   738759.6
Qu     182687 E=     -398.7220785267 steps=  413 RMS= 0.82008E-03 Markov E=    -404.7554545     t=   738760.9
Qu     182688 E=     -399.6800299073 steps=  497 RMS= 0.90040E-03 Markov E=    -404.7554545     t=   738762.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182689  did not converge
Qu     182689 E=     1699.4120814273 steps=   87 RMS=  17263.     Markov E=    -404.7554545     t=   738763.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle63.164 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     182690 E=     -404.7554623196 steps=  369 RMS= 0.99380E-03 Markov E=    -404.7554545     t=   738764.6
Qu     182691 E=     -400.4594060491 steps=  482 RMS= 0.90480E-03 Markov E=    -404.7554623     t=   738766.2
Qu     182692 E=     -401.9800537370 steps=  548 RMS= 0.91276E-03 Markov E=    -404.7554623     t=   738768.2
Qu     182693 E=     -404.7554654451 steps=  496 RMS= 0.82496E-03 Markov E=    -404.7554623     t=   738769.9
Qu     182694 E=     -404.7554275159 steps=  426 RMS= 0.99828E-03 Markov E=    -404.7554654     t=   738771.3
Qu     182695 E=     -403.3372468642 steps=  734 RMS= 0.66885E-03 Markov E=    -404.7554275     t=   738774.4
Qu     182696 E=     -404.7554473935 steps=  316 RMS= 0.91778E-03 Markov E=    -403.3372469     t=   738775.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182697  did not converge
Qu     182697 E=   602273.3866636981 steps= 9617 RMS= 0.12754     Markov E=    -404.7554474     t=   738830.3
Qu     182698 E=     -404.6626306502 steps=  460 RMS= 0.95711E-03 Markov E=    -404.7554474     t=   738831.8
Qu     182699 E=     -403.3372824980 steps=  487 RMS= 0.99863E-03 Markov E=    -404.6626307     t=   738833.5
Qu     182700 E=     -394.9775458790 steps=  956 RMS= 0.87097E-03 Markov E=    -403.3372825     t=   738837.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     182701 E=     -404.7554582961 steps=  534 RMS= 0.79327E-03 Markov E=    -403.3372825     t=   738839.8
Qu     182702 E=     -395.4456971487 steps=  889 RMS= 0.75673E-03 Markov E=    -404.7554583     t=   738843.6
Qu     182703 E=     -404.7554488584 steps=  323 RMS= 0.96665E-03 Markov E=    -404.7554583     t=   738844.5
Qu     182704 E=     -404.7554603487 steps=  450 RMS= 0.95024E-03 Markov E=    -404.7554489     t=   738846.0
Qu     182705 E=     -390.2865155480 steps=  838 RMS= 0.97374E-03 Markov E=    -404.7554603     t=   738849.6
WARNING - Quench  182706  did not converge
Qu     182706 E=   971441.6435902461 steps=10000 RMS=  2.2272     Markov E=    -404.7554603     t=   738904.9
Qu     182707 E=     -404.6626294821 steps=  412 RMS= 0.88540E-03 Markov E=    -404.7554603     t=   738906.2
Qu     182708 E=     -398.7643466087 steps=  501 RMS= 0.85742E-03 Markov E=    -404.6626295     t=   738907.9
Qu     182709 E=     -399.2116176370 steps=  713 RMS= 0.72174E-03 Markov E=    -404.6626295     t=   738910.8
Qu     182710 E=     -400.5378120388 steps=  758 RMS= 0.86489E-03 Markov E=    -404.6626295     t=   738913.9
Qu     182711 E=     3309.5778315346 steps=  876 RMS= 0.84663E-03 Markov E=    -404.6626295     t=   738917.7
Qu     182712 E=     -397.6239359793 steps=  576 RMS= 0.96335E-03 Markov E=    -404.6626295     t=   738919.9
Qu     182713 E=     -404.6626362167 steps=  498 RMS= 0.94243E-03 Markov E=    -404.6626295     t=   738921.7
Qu     182714 E=     -404.6626199652 steps=  348 RMS= 0.92463E-03 Markov E=    -404.6626362     t=   738922.7
Qu     182715 E=     -395.9332632238 steps=  631 RMS= 0.88985E-03 Markov E=    -404.6626200     t=   738925.2
Qu     182716 E=     -393.1295404174 steps=  692 RMS= 0.71234E-03 Markov E=    -404.6626200     t=   738928.0
Qu     182717 E=     -405.0273800378 steps=  597 RMS= 0.97597E-03 Markov E=    -404.6626200     t=   738930.3
Qu     182718 E=     -407.0826937629 steps=  538 RMS= 0.94532E-03 Markov E=    -405.0273800     t=   738932.3
Qu     182719 E=     -407.0827010055 steps=  406 RMS= 0.90795E-03 Markov E=    -407.0826938     t=   738933.6
Qu     182720 E=     -407.6855565202 steps=  321 RMS= 0.96587E-03 Markov E=    -407.0827010     t=   738934.5
Qu     182721 E=     -407.6855803566 steps=  435 RMS= 0.81809E-03 Markov E=    -407.6855565     t=   738935.9
Qu     182722 E=     -402.5489789150 steps=  460 RMS= 0.78393E-03 Markov E=    -407.6855804     t=   738937.5
Qu     182723 E=     -402.5587491479 steps=  496 RMS= 0.89941E-03 Markov E=    -407.6855804     t=   738939.2
Qu     182724 E=     -402.3922589922 steps=  474 RMS= 0.88168E-03 Markov E=    -407.6855804     t=   738940.8
Qu     182725 E=     -402.5491774578 steps=  593 RMS= 0.82252E-03 Markov E=    -407.6855804     t=   738943.1
Qu     182726 E=     -399.3583085423 steps=  429 RMS= 0.79300E-03 Markov E=    -407.6855804     t=   738944.5
Qu     182727 E=     -393.5304466878 steps=  800 RMS= 0.73132E-03 Markov E=    -407.6855804     t=   738947.9
Qu     182728 E=     -407.0827007039 steps=  338 RMS= 0.84461E-03 Markov E=    -407.6855804     t=   738948.9
Qu     182729 E=     -407.0827226200 steps=  547 RMS= 0.78953E-03 Markov E=    -407.0827007     t=   738950.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182730  did not converge
Qu     182730 E=   405168.6352684518 steps= 8369 RMS= 0.61933E-02 Markov E=    -407.0827226     t=   738998.8
Qu     182731 E=     -405.9038215747 steps=  358 RMS= 0.94766E-03 Markov E=    -407.0827226     t=   738999.8
Qu     182732 E=     -407.0827133541 steps=  472 RMS= 0.96727E-03 Markov E=    -407.0827226     t=   739001.4
Qu     182733 E=     -407.0826990330 steps=  526 RMS= 0.87023E-03 Markov E=    -407.0827134     t=   739003.3
Qu     182734 E=     -407.6855595741 steps=  309 RMS= 0.95895E-03 Markov E=    -407.0826990     t=   739004.1
Qu     182735 E=     -407.0826702817 steps=  380 RMS= 0.79175E-03 Markov E=    -407.6855596     t=   739005.3
Qu     182736 E=     -401.4309222422 steps=  440 RMS= 0.93482E-03 Markov E=    -407.0826703     t=   739006.7
Qu     182737 E=     -407.0827035368 steps=  371 RMS= 0.87280E-03 Markov E=    -407.0826703     t=   739007.8
Qu     182738 E=     -407.0827096946 steps=  423 RMS= 0.97059E-03 Markov E=    -407.0827035     t=   739009.2
WARNING - Quench  182739  did not converge
Qu     182739 E=   969206.8269621033 steps=10000 RMS= 0.67636     Markov E=    -407.0827097     t=   739065.5
Qu     182740 E=     -406.7210067698 steps=  669 RMS= 0.95779E-03 Markov E=    -407.0827097     t=   739068.2
Qu     182741 E=     -406.5727769384 steps=  483 RMS= 0.94619E-03 Markov E=    -406.7210068     t=   739069.8
Qu     182742 E=     -396.6642764738 steps=  941 RMS= 0.84204E-03 Markov E=    -406.5727769     t=   739074.0
Qu     182743 E=     -401.3635814384 steps=  586 RMS= 0.94504E-03 Markov E=    -406.5727769     t=   739076.2
Qu     182744 E=     -406.5725673526 steps=  559 RMS= 0.99553E-03 Markov E=    -406.5727769     t=   739078.3
Qu     182745 E=     -404.5695618822 steps=  356 RMS= 0.91397E-03 Markov E=    -406.5725674     t=   739079.3
WARNING - Quench  182746  did not converge
Qu     182746 E=   971341.4030990453 steps=10000 RMS= 0.34022     Markov E=    -406.5725674     t=   739135.6
Qu     182747 E=     -406.5725467957 steps=  368 RMS= 0.95531E-03 Markov E=    -406.5725674     t=   739136.7
Qu     182748 E=     -400.6315503463 steps=  673 RMS= 0.98650E-03 Markov E=    -406.5725468     t=   739139.5
Qu     182749 E=     -400.6315653324 steps=  580 RMS= 0.89351E-03 Markov E=    -400.6315503     t=   739141.7
Qu     182750 E=     -401.9295130147 steps=  491 RMS= 0.77468E-03 Markov E=    -400.6315653     t=   739143.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     182751 E=     3312.1662596687 steps=  577 RMS= 0.89344E-03 Markov E=    -401.9295130     t=   739145.5
Qu     182752 E=     -389.2352735477 steps=  652 RMS= 0.85325E-03 Markov E=    -401.9295130     t=   739148.0
Qu     182753 E=     -396.8842509603 steps=  585 RMS= 0.98387E-03 Markov E=    -401.9295130     t=   739150.2
Qu     182754 E=     -391.9524341727 steps=  592 RMS= 0.99087E-03 Markov E=    -401.9295130     t=   739152.4
Qu     182755 E=     1190.3944148119 steps=  579 RMS= 0.97388E-03 Markov E=    -401.9295130     t=   739154.5
Qu     182756 E=     -385.2343545481 steps=  780 RMS= 0.73325E-03 Markov E=    -401.9295130     t=   739157.8
Qu     182757 E=     4023.4255431825 steps=  849 RMS= 0.70546E-03 Markov E=    -401.9295130     t=   739161.4
Qu     182758 E=     -400.5611541676 steps=  505 RMS= 0.91287E-03 Markov E=    -401.9295130     t=   739163.2
Qu     182759 E=     -400.6315664824 steps=  558 RMS= 0.87372E-03 Markov E=    -400.5611542     t=   739165.3
Qu     182760 E=     -408.2954662778 steps=  509 RMS= 0.74266E-03 Markov E=    -400.6315665     t=   739167.1
Qu     182761 E=     -403.9543491237 steps=  630 RMS= 0.70628E-03 Markov E=    -408.2954663     t=   739169.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182762  did not converge
Qu     182762 E=  1011007.8897925410 steps= 5646 RMS= 0.33197E-01 Markov E=    -408.2954663     t=   739201.9
Qu     182763 E=     -394.3845133183 steps=  518 RMS= 0.97909E-03 Markov E=    -408.2954663     t=   739203.8
Qu     182764 E=     -397.0747338083 steps=  628 RMS= 0.94205E-03 Markov E=    -408.2954663     t=   739206.3
WARNING - Quench  182765  did not converge
Qu     182765 E=  1019773.5286186890 steps=10000 RMS= 0.63437     Markov E=    -408.2954663     t=   739263.3
Qu     182766 E=     -403.4736978049 steps=  350 RMS= 0.80047E-03 Markov E=    -408.2954663     t=   739264.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182767  did not converge
Qu     182767 E=   429907.5629802839 steps= 9243 RMS= 0.35067E-02 Markov E=    -408.2954663     t=   739313.9
Qu     182768 E=     -403.1894597157 steps=  478 RMS= 0.91688E-03 Markov E=    -408.2954663     t=   739315.5
Qu     182769 E=     -400.8299064140 steps=  410 RMS= 0.95085E-03 Markov E=    -403.1894597     t=   739316.8
Qu     182770 E=     -403.6401172291 steps=  406 RMS= 0.79320E-03 Markov E=    -400.8299064     t=   739318.0
Qu     182771 E=     -388.1677775675 steps=  851 RMS= 0.96407E-03 Markov E=    -403.6401172     t=   739321.4
Qu     182772 E=     -406.4481182389 steps=  553 RMS= 0.94575E-03 Markov E=    -403.6401172     t=   739323.5
WARNING - Quench  182773  did not converge
Qu     182773 E=   414162.6905142873 steps=10000 RMS=  2.3261     Markov E=    -406.4481182     t=   739378.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182774  did not converge
Qu     182774 E=   418580.3490651547 steps= 7804 RMS= 0.24349E-02 Markov E=    -406.4481182     t=   739421.6
Qu     182775 E=     -406.9819049034 steps=  342 RMS= 0.85892E-03 Markov E=    -406.4481182     t=   739422.5
Qu     182776 E=     -402.9319492548 steps=  453 RMS= 0.88638E-03 Markov E=    -406.9819049     t=   739424.0
Qu     182777 E=     -392.4269580059 steps=  478 RMS= 0.81976E-03 Markov E=    -406.9819049     t=   739425.6
Qu     182778 E=     -406.9818930732 steps=  354 RMS= 0.91737E-03 Markov E=    -406.9819049     t=   739426.6
Qu     182779 E=     -406.4481059758 steps=  688 RMS= 0.90454E-03 Markov E=    -406.9818931     t=   739429.3
Qu     182780 E=     -405.2093054955 steps=  495 RMS= 0.86742E-03 Markov E=    -406.4481060     t=   739431.0
Qu     182781 E=     -400.4755779847 steps=  481 RMS= 0.87311E-03 Markov E=    -405.2093055     t=   739432.6
Qu     182782 E=     -400.4428857343 steps=  368 RMS= 0.97442E-03 Markov E=    -405.2093055     t=   739433.6
Qu     182783 E=     -396.1539172897 steps=  422 RMS= 0.82570E-03 Markov E=    -405.2093055     t=   739434.9
Qu     182784 E=     -398.9781464731 steps=  452 RMS= 0.97565E-03 Markov E=    -405.2093055     t=   739436.3
Qu     182785 E=     -405.3716791520 steps=  425 RMS= 0.99096E-03 Markov E=    -405.2093055     t=   739437.7
Qu     182786 E=     -406.4438354349 steps=  381 RMS= 0.89082E-03 Markov E=    -405.3716792     t=   739438.8
Qu     182787 E=     -405.7643204133 steps=  360 RMS= 0.95674E-03 Markov E=    -406.4438354     t=   739439.9
Qu     182788 E=     -391.8831387741 steps=  399 RMS= 0.75304E-03 Markov E=    -405.7643204     t=   739441.1
Qu     182789 E=     -403.0208060043 steps=  868 RMS= 0.92624E-03 Markov E=    -405.7643204     t=   739444.8
Qu     182790 E=     -399.3596800988 steps=  487 RMS= 0.69420E-03 Markov E=    -405.7643204     t=   739446.4
Qu     182791 E=     -399.0811196564 steps=  499 RMS= 0.83392E-03 Markov E=    -405.7643204     t=   739448.1
Qu     182792 E=     -391.3476831166 steps=  516 RMS= 0.52221E-03 Markov E=    -405.7643204     t=   739449.9
Qu     182793 E=     -402.4689797282 steps=  334 RMS= 0.98509E-03 Markov E=    -405.7643204     t=   739450.8
Qu     182794 E=     -402.8278684302 steps=  430 RMS= 0.90806E-03 Markov E=    -405.7643204     t=   739452.2
Qu     182795 E=     -390.9707933146 steps=  672 RMS= 0.78091E-03 Markov E=    -405.7643204     t=   739454.8
Qu     182796 E=     -408.7317537082 steps=  450 RMS= 0.85424E-03 Markov E=    -405.7643204     t=   739456.3
Qu     182797 E=     -408.7249806589 steps=  385 RMS= 0.98354E-03 Markov E=    -408.7317537     t=   739457.5
Qu     182798 E=     -408.7249856609 steps=  324 RMS= 0.98608E-03 Markov E=    -408.7249807     t=   739458.4
Qu     182799 E=     -402.5202325224 steps=  628 RMS= 0.75411E-03 Markov E=    -408.7249857     t=   739460.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182800  did not converge
Qu     182800 E=  1455095.7172568930 steps= 8620 RMS= 0.73164E-01 Markov E=    -408.7249857     t=   739507.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     182801 E=     -398.4890677823 steps=  557 RMS= 0.99420E-03 Markov E=    -408.7249857     t=   739509.4
Qu     182802 E=     -408.7249907663 steps=  361 RMS= 0.98125E-03 Markov E=    -408.7249857     t=   739510.5
Qu     182803 E=     -390.2545895092 steps=  607 RMS= 0.97644E-03 Markov E=    -408.7249908     t=   739512.8
Qu     182804 E=     -402.4689926236 steps=  491 RMS= 0.97657E-03 Markov E=    -408.7249908     t=   739514.5
Qu     182805 E=     -393.5969318229 steps=  440 RMS= 0.71830E-03 Markov E=    -408.7249908     t=   739515.8
WARNING - Quench  182806  did not converge
Qu     182806 E=  1011016.6373049090 steps=10000 RMS= 0.50865     Markov E=    -408.7249908     t=   739570.0
Qu     182807 E=     -392.1500524249 steps=  628 RMS= 0.52765E-03 Markov E=    -408.7249908     t=   739572.4
Qu     182808 E=     -393.6266194194 steps=  702 RMS= 0.87668E-03 Markov E=    -408.7249908     t=   739575.3
Qu     182809 E=     -393.9753919332 steps=  607 RMS= 0.85989E-03 Markov E=    -408.7249908     t=   739577.6
Qu     182810 E=     -393.4507419163 steps=  656 RMS= 0.97120E-03 Markov E=    -408.7249908     t=   739580.2
WARNING - Quench  182811  did not converge
Qu     182811 E=   971345.7522687197 steps=10000 RMS= 0.12274     Markov E=    -408.7249908     t=   739634.8
Qu     182812 E=     -402.9605524435 steps=  361 RMS= 0.94529E-03 Markov E=    -408.7249908     t=   739635.8
Qu     182813 E=     -408.7249858859 steps=  389 RMS= 0.94352E-03 Markov E=    -408.7249908     t=   739637.0
Qu     182814 E=     -400.8036282904 steps=  601 RMS= 0.97703E-03 Markov E=    -408.7249859     t=   739639.3
Qu     182815 E=     -396.2089307307 steps=  682 RMS= 0.89792E-03 Markov E=    -408.7249859     t=   739641.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182816  did not converge
Qu     182816 E=  2380931.8731184520 steps= 9232 RMS= 0.95925E-01 Markov E=    -408.7249859     t=   739692.5
Qu     182817 E=     -403.8736408182 steps=  372 RMS= 0.88173E-03 Markov E=    -408.7249859     t=   739693.5
Qu     182818 E=     -384.6134693518 steps=  526 RMS= 0.87255E-03 Markov E=    -408.7249859     t=   739695.4
Qu     182819 E=     -403.8117575117 steps=  363 RMS= 0.89451E-03 Markov E=    -408.7249859     t=   739696.5
Qu     182820 E=     -408.3583784576 steps=  551 RMS= 0.97470E-03 Markov E=    -408.7249859     t=   739698.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182821  did not converge
Qu     182821 E=     -397.8001387253 steps=  985 RMS= 0.83797E-02 Markov E=    -408.3583785     t=   739702.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182822  did not converge
Qu     182822 E=   407371.0421219356 steps= 4314 RMS= 0.71164E-02 Markov E=    -408.3583785     t=   739726.6
Qu     182823 E=     -402.0856870862 steps=  431 RMS= 0.84931E-03 Markov E=    -408.3583785     t=   739727.9
Qu     182824 E=     -398.7081590831 steps=  687 RMS= 0.87336E-03 Markov E=    -408.3583785     t=   739730.6
Qu     182825 E=     -393.1330555739 steps=  658 RMS= 0.85465E-03 Markov E=    -408.3583785     t=   739733.2
Qu     182826 E=     -400.2488543354 steps=  645 RMS= 0.76368E-03 Markov E=    -408.3583785     t=   739735.7
Qu     182827 E=     -398.7062360613 steps=  475 RMS= 0.97257E-03 Markov E=    -408.3583785     t=   739737.3
Qu     182828 E=     -403.3886987061 steps=  316 RMS= 0.97386E-03 Markov E=    -408.3583785     t=   739738.2
Qu     182829 E=     -398.3084857604 steps=  775 RMS= 0.98916E-03 Markov E=    -408.3583785     t=   739741.4
Qu     182830 E=     -408.3582420162 steps=  595 RMS= 0.98924E-03 Markov E=    -408.3583785     t=   739743.7
Qu     182831 E=     2766.3312394556 steps=  701 RMS= 0.98389E-03 Markov E=    -408.3582420     t=   739746.5
Qu     182832 E=     -398.7062922884 steps=  456 RMS= 0.94572E-03 Markov E=    -408.3582420     t=   739748.0
Qu     182833 E=     -399.1640568895 steps=  504 RMS= 0.92128E-03 Markov E=    -408.3582420     t=   739749.7
Qu     182834 E=     -380.8752347822 steps=  853 RMS= 0.90994E-03 Markov E=    -408.3582420     t=   739753.2
Qu     182835 E=     -408.3063583718 steps=  456 RMS= 0.91075E-03 Markov E=    -408.3582420     t=   739754.7
Qu     182836 E=     -400.1243240889 steps=  452 RMS= 0.99521E-03 Markov E=    -408.3063584     t=   739756.2
WARNING - Quench  182837  did not converge
Qu     182837 E=  1341160.6859631160 steps=10000 RMS=  3.5585     Markov E=    -408.3063584     t=   739810.2
Qu     182838 E=     -396.9422921696 steps=  699 RMS= 0.98642E-03 Markov E=    -408.3063584     t=   739813.0
Qu     182839 E=     -406.1908456175 steps=  327 RMS= 0.76972E-03 Markov E=    -408.3063584     t=   739813.9
Qu     182840 E=     -392.0890494335 steps=  801 RMS= 0.60097E-03 Markov E=    -406.1908456     t=   739817.3
Qu     182841 E=     -394.8131484976 steps=  404 RMS= 0.99217E-03 Markov E=    -406.1908456     t=   739818.5
Qu     182842 E=     -398.8066553653 steps=  452 RMS= 0.96665E-03 Markov E=    -406.1908456     t=   739819.9
Qu     182843 E=     -400.6443567683 steps=  696 RMS= 0.93242E-03 Markov E=    -406.1908456     t=   739822.7
Qu     182844 E=     -398.2937074721 steps=  505 RMS= 0.83242E-03 Markov E=    -406.1908456     t=   739824.4
Qu     182845 E=     -408.3063345907 steps=  384 RMS= 0.94533E-03 Markov E=    -406.1908456     t=   739825.6
Qu     182846 E=     -399.1644851729 steps=  585 RMS= 0.79472E-03 Markov E=    -408.3063346     t=   739827.7
Qu     182847 E=     -408.3582334057 steps=  399 RMS= 0.89953E-03 Markov E=    -408.3063346     t=   739829.0
Qu     182848 E=     -397.7495860816 steps=  762 RMS= 0.60879E-03 Markov E=    -408.3582334     t=   739832.0
Qu     182849 E=     -393.2066652055 steps=  750 RMS= 0.85900E-03 Markov E=    -408.3582334     t=   739835.1
Qu     182850 E=     -398.8066553942 steps=  454 RMS= 0.92403E-03 Markov E=    -408.3582334     t=   739836.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     182851 E=     -397.7495938619 steps=  594 RMS= 0.90157E-03 Markov E=    -408.3582334     t=   739838.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182852  did not converge
Qu     182852 E=   418586.8510093768 steps= 6112 RMS= 0.16491E-01 Markov E=    -408.3582334     t=   739872.0
Qu     182853 E=     -386.4682945163 steps=  572 RMS= 0.93872E-03 Markov E=    -408.3582334     t=   739874.1
Qu     182854 E=     -408.3063350669 steps=  360 RMS= 0.88294E-03 Markov E=    -408.3582334     t=   739875.1
Qu     182855 E=     -390.0036336068 steps=  864 RMS= 0.44946E-03 Markov E=    -408.3063351     t=   739878.7
Qu     182856 E=     -398.7062847408 steps=  411 RMS= 0.92132E-03 Markov E=    -408.3063351     t=   739879.9
Qu     182857 E=     -408.3063533183 steps=  296 RMS= 0.99041E-03 Markov E=    -408.3063351     t=   739880.7
Qu     182858 E=     -408.3582305524 steps=  293 RMS= 0.84582E-03 Markov E=    -408.3063533     t=   739881.5
Qu     182859 E=     -398.7062966326 steps=  875 RMS= 0.74517E-03 Markov E=    -408.3582306     t=   739885.2
Qu     182860 E=     -406.1908490449 steps=  391 RMS= 0.89405E-03 Markov E=    -408.3582306     t=   739886.4
Qu     182861 E=     -398.7353627933 steps=  405 RMS= 0.59933E-03 Markov E=    -408.3582306     t=   739887.7
Qu     182862 E=     -399.1640514982 steps=  480 RMS= 0.84909E-03 Markov E=    -408.3582306     t=   739889.3
Qu     182863 E=     -398.7062818329 steps=  451 RMS= 0.99828E-03 Markov E=    -408.3582306     t=   739890.7
Qu     182864 E=     -408.7317481267 steps=  406 RMS= 0.89482E-03 Markov E=    -408.3582306     t=   739892.0
Qu     182865 E=     -398.3962312404 steps=  448 RMS= 0.96996E-03 Markov E=    -408.7317481     t=   739893.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182866  did not converge
Qu     182866 E=  1063058.7811878420 steps= 5884 RMS= 0.15072     Markov E=    -408.7317481     t=   739925.7
Qu     182867 E=     -408.7317297021 steps=  344 RMS= 0.98266E-03 Markov E=    -408.7317481     t=   739926.7
Qu     182868 E=     -400.8036341254 steps=  728 RMS= 0.91999E-03 Markov E=    -408.7317297     t=   739929.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182869  did not converge
Qu     182869 E=   426665.7663450575 steps= 5175 RMS= 0.65040E-02 Markov E=    -408.7317297     t=   739958.6
Qu     182870 E=     -402.5634492150 steps=  543 RMS= 0.96654E-03 Markov E=    -408.7317297     t=   739960.5
Qu     182871 E=     -399.1330076106 steps=  579 RMS= 0.80389E-03 Markov E=    -408.7317297     t=   739962.6
Qu     182872 E=     -406.1413140857 steps=  426 RMS= 0.84437E-03 Markov E=    -408.7317297     t=   739963.9
Qu     182873 E=     -394.7715395974 steps=  626 RMS= 0.84130E-03 Markov E=    -408.7317297     t=   739966.3
Qu     182874 E=     -408.7317434587 steps=  301 RMS= 0.94368E-03 Markov E=    -408.7317297     t=   739967.1
Qu     182875 E=     -402.1286697342 steps=  465 RMS= 0.96135E-03 Markov E=    -408.7317435     t=   739968.6
Qu     182876 E=     -400.7483990147 steps=  519 RMS= 0.94623E-03 Markov E=    -408.7317435     t=   739970.5
Qu     182877 E=     -408.7317346949 steps=  329 RMS= 0.96976E-03 Markov E=    -408.7317435     t=   739971.4
Qu     182878 E=     -398.9012925011 steps=  507 RMS= 0.67429E-03 Markov E=    -408.7317347     t=   739973.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182879  did not converge
Qu     182879 E=   969203.8130297229 steps= 9326 RMS= 0.62805E-01 Markov E=    -408.7317347     t=   740024.4
Qu     182880 E=     -391.1017739636 steps=  770 RMS= 0.70639E-03 Markov E=    -408.7317347     t=   740027.5
Qu     182881 E=     -390.1488905251 steps= 1066 RMS= 0.53752E-03 Markov E=    -408.7317347     t=   740032.2
Qu     182882 E=     -399.3702476371 steps=  495 RMS= 0.91294E-03 Markov E=    -408.7317347     t=   740033.9
Qu     182883 E=     -392.1287397807 steps=  524 RMS= 0.97119E-03 Markov E=    -408.7317347     t=   740035.7
Qu     182884 E=     -387.3026085250 steps=  434 RMS= 0.95230E-03 Markov E=    -408.7317347     t=   740037.1
Qu     182885 E=     -394.3223086444 steps=  588 RMS= 0.77396E-03 Markov E=    -408.7317347     t=   740039.3
Qu     182886 E=     -398.9017120002 steps=  572 RMS= 0.92742E-03 Markov E=    -408.7317347     t=   740041.4
Qu     182887 E=     -398.3962433897 steps=  606 RMS= 0.81763E-03 Markov E=    -408.7317347     t=   740043.7
Qu     182888 E=     -392.9509508809 steps=  502 RMS= 0.94918E-03 Markov E=    -408.7317347     t=   740045.5
Qu     182889 E=     -398.9012772539 steps=  497 RMS= 0.73987E-03 Markov E=    -408.7317347     t=   740047.2
WARNING - Quench  182890  did not converge
Qu     182890 E=  1019782.7972943840 steps=10000 RMS=  1.1419     Markov E=    -408.7317347     t=   740102.8
Qu     182891 E=     -398.3962228872 steps=  629 RMS= 0.97057E-03 Markov E=    -408.7317347     t=   740105.2
Qu     182892 E=     -408.7250094093 steps=  340 RMS= 0.72991E-03 Markov E=    -408.7317347     t=   740106.2
Qu     182893 E=     -408.7250069299 steps=  341 RMS= 0.83370E-03 Markov E=    -408.7250094     t=   740107.2
Qu     182894 E=     -402.1286700816 steps=  382 RMS= 0.97453E-03 Markov E=    -408.7250069     t=   740108.3
Qu     182895 E=     -398.9012624143 steps=  407 RMS= 0.84576E-03 Markov E=    -408.7250069     t=   740109.5
Qu     182896 E=     -410.6237754415 steps=  712 RMS= 0.76992E-03 Markov E=    -408.7250069     t=   740112.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182897  did not converge
Qu     182897 E=   971336.2131477038 steps= 4339 RMS= 0.32366E-01 Markov E=    -410.6237754     t=   740135.5
WARNING - Quench  182898  did not converge
Qu     182898 E=   971337.9358921230 steps=10000 RMS= 0.89831     Markov E=    -410.6237754     t=   740190.3
Qu     182899 E=     -383.9712153391 steps=  745 RMS= 0.82735E-03 Markov E=    -410.6237754     t=   740193.3
Qu     182900 E=     -410.6134741831 steps=  462 RMS= 0.71622E-03 Markov E=    -410.6237754     t=   740194.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     182901 E=     -402.1147615859 steps=  731 RMS= 0.90207E-03 Markov E=    -410.6134742     t=   740197.8
Qu     182902 E=     -410.6134605635 steps=  392 RMS= 0.87245E-03 Markov E=    -410.6134742     t=   740199.0
Qu     182903 E=     -400.1116726785 steps=  704 RMS= 0.92808E-03 Markov E=    -410.6134606     t=   740201.8
Qu     182904 E=     -408.3660910879 steps=  490 RMS= 0.97259E-03 Markov E=    -410.6134606     t=   740203.4
Qu     182905 E=     -410.6134600657 steps=  352 RMS= 0.81545E-03 Markov E=    -410.6134606     t=   740204.5
Qu     182906 E=     -410.6144327695 steps=  687 RMS= 0.93210E-03 Markov E=    -410.6134601     t=   740207.2
Qu     182907 E=     -410.6134716521 steps=  358 RMS= 0.87651E-03 Markov E=    -410.6144328     t=   740208.2
Qu     182908 E=     -406.4090993794 steps=  386 RMS= 0.92534E-03 Markov E=    -410.6134717     t=   740209.4
Qu     182909 E=     -397.3388282810 steps=  523 RMS= 0.77797E-03 Markov E=    -410.6134717     t=   740211.2
Qu     182910 E=     -410.6134747282 steps=  597 RMS= 0.77140E-03 Markov E=    -410.6134717     t=   740213.4
Qu     182911 E=     -395.9372620301 steps=  612 RMS= 0.72716E-03 Markov E=    -410.6134747     t=   740215.7
Qu     182912 E=     -402.1147462282 steps=  672 RMS= 0.98692E-03 Markov E=    -410.6134747     t=   740218.3
Qu     182913 E=     -410.6134695526 steps=  521 RMS= 0.90081E-03 Markov E=    -410.6134747     t=   740220.1
Qu     182914 E=     -404.7661535078 steps=  444 RMS= 0.66052E-03 Markov E=    -410.6134696     t=   740221.5
Qu     182915 E=     -408.3661045692 steps=  486 RMS= 0.83523E-03 Markov E=    -410.6134696     t=   740223.2
Qu     182916 E=     -404.6067408889 steps=  374 RMS= 0.69513E-03 Markov E=    -410.6134696     t=   740224.3
Qu     182917 E=     -411.0735727471 steps=  703 RMS= 0.53211E-03 Markov E=    -410.6134696     t=   740227.1
Qu     182918 E=     -397.6136432740 steps=  772 RMS= 0.71971E-03 Markov E=    -411.0735727     t=   740230.2
Qu     182919 E=     -407.8056260660 steps=  423 RMS= 0.86855E-03 Markov E=    -411.0735727     t=   740231.6
Qu     182920 E=     -402.3265446159 steps=  395 RMS= 0.96137E-03 Markov E=    -407.8056261     t=   740232.8
Qu     182921 E=     -408.2637552659 steps=  327 RMS= 0.79633E-03 Markov E=    -407.8056261     t=   740233.7
Qu     182922 E=     -405.7771373501 steps=  455 RMS= 0.82254E-03 Markov E=    -408.2637553     t=   740235.2
Qu     182923 E=     -411.0735693035 steps=  584 RMS= 0.96852E-03 Markov E=    -408.2637553     t=   740237.4
Qu     182924 E=     -402.3265355042 steps=  386 RMS= 0.92503E-03 Markov E=    -411.0735693     t=   740238.6
Qu     182925 E=     -411.0735687055 steps=  585 RMS= 0.98635E-03 Markov E=    -411.0735693     t=   740240.8
Qu     182926 E=     -404.6067417365 steps=  417 RMS= 0.98106E-03 Markov E=    -411.0735687     t=   740242.1
Qu     182927 E=     -393.5668210216 steps=  394 RMS= 0.94657E-03 Markov E=    -411.0735687     t=   740243.2
Qu     182928 E=     -402.1132503519 steps=  674 RMS= 0.88243E-03 Markov E=    -411.0735687     t=   740245.9
Qu     182929 E=     -411.0735654231 steps=  414 RMS= 0.90699E-03 Markov E=    -411.0735687     t=   740247.2
Qu     182930 E=     -389.5506965649 steps=  797 RMS= 0.86125E-03 Markov E=    -411.0735654     t=   740250.5
Qu     182931 E=     -411.0735687829 steps=  633 RMS= 0.95406E-03 Markov E=    -411.0735654     t=   740252.9
Qu     182932 E=     -389.6739888109 steps=  687 RMS= 0.98286E-03 Markov E=    -411.0735688     t=   740255.7
Qu     182933 E=     -393.2021073591 steps=  660 RMS= 0.73886E-03 Markov E=    -411.0735688     t=   740258.3
Qu     182934 E=     -411.0735641191 steps=  684 RMS= 0.98995E-03 Markov E=    -411.0735688     t=   740261.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182935  did not converge
Qu     182935 E=   417150.1492460589 steps= 5264 RMS= 0.10524E-01 Markov E=    -411.0735641     t=   740290.0
Qu     182936 E=     -400.3236868357 steps=  684 RMS= 0.83449E-03 Markov E=    -411.0735641     t=   740292.7
Qu     182937 E=     -401.8083013815 steps=  467 RMS= 0.90852E-03 Markov E=    -411.0735641     t=   740294.3
Qu     182938 E=     -393.6981302147 steps=  771 RMS= 0.89438E-03 Markov E=    -411.0735641     t=   740297.3
Qu     182939 E=     -411.0735440166 steps=  312 RMS= 0.83825E-03 Markov E=    -411.0735641     t=   740298.1
Qu     182940 E=     -411.0735593277 steps=  488 RMS= 0.93189E-03 Markov E=    -411.0735440     t=   740299.8
Qu     182941 E=     -396.5619692669 steps=  802 RMS= 0.86126E-03 Markov E=    -411.0735593     t=   740303.1
Qu     182942 E=     -391.7449985694 steps=  683 RMS= 0.71298E-03 Markov E=    -411.0735593     t=   740305.7
Qu     182943 E=     -386.7758872990 steps= 1042 RMS= 0.96559E-03 Markov E=    -411.0735593     t=   740310.2
Qu     182944 E=     -397.5594470106 steps=  748 RMS= 0.90348E-03 Markov E=    -411.0735593     t=   740313.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182945  did not converge
Qu     182945 E=     -395.1904362880 steps=  994 RMS= 0.74276E-02 Markov E=    -411.0735593     t=   740317.5
Qu     182946 E=     -397.6171117697 steps=  697 RMS= 0.51732E-03 Markov E=    -411.0735593     t=   740320.2
Qu     182947 E=     -402.5412591049 steps=  544 RMS= 0.79019E-03 Markov E=    -411.0735593     t=   740322.1
Qu     182948 E=     -410.8521534647 steps=  418 RMS= 0.61298E-03 Markov E=    -411.0735593     t=   740323.4
Qu     182949 E=     -399.1125670867 steps=  554 RMS= 0.99191E-03 Markov E=    -410.8521535     t=   740325.3
Qu     182950 E=     -411.0735628011 steps=  393 RMS= 0.85096E-03 Markov E=    -410.8521535     t=   740326.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     182951 E=     -402.1064732292 steps=  584 RMS= 0.98914E-03 Markov E=    -411.0735628     t=   740328.7
Qu     182952 E=     -399.8664405935 steps=  474 RMS= 0.91460E-03 Markov E=    -411.0735628     t=   740330.2
Qu     182953 E=     -402.5454257257 steps=  645 RMS= 0.69293E-03 Markov E=    -411.0735628     t=   740332.7
Qu     182954 E=     -396.6355309433 steps=  503 RMS= 0.89234E-03 Markov E=    -411.0735628     t=   740334.4
Qu     182955 E=     -402.5410695203 steps=  369 RMS= 0.98083E-03 Markov E=    -411.0735628     t=   740335.4
Qu     182956 E=     -411.0735472035 steps=  299 RMS= 0.79585E-03 Markov E=    -411.0735628     t=   740336.2
Qu     182957 E=     -402.1064091239 steps=  778 RMS= 0.97140E-03 Markov E=    -411.0735472     t=   740339.4
Qu     182958 E=     -392.3117236413 steps=  758 RMS= 0.68043E-03 Markov E=    -411.0735472     t=   740342.4
Qu     182959 E=     -411.0735516931 steps=  564 RMS= 0.84519E-03 Markov E=    -411.0735472     t=   740344.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182960  did not converge
Qu     182960 E=  1454353.8683734930 steps= 6050 RMS= 0.29018E-01 Markov E=    -411.0735517     t=   740378.3
Qu     182961 E=     -387.9037023567 steps=  543 RMS= 0.97217E-03 Markov E=    -411.0735517     t=   740380.2
Qu     182962 E=     -411.0735673666 steps=  686 RMS= 0.90364E-03 Markov E=    -411.0735517     t=   740383.0
Qu     182963 E=     -411.0735597636 steps=  584 RMS= 0.96047E-03 Markov E=    -411.0735674     t=   740385.2
Qu     182964 E=     -411.0735650587 steps=  558 RMS= 0.96852E-03 Markov E=    -411.0735598     t=   740387.2
WARNING - Quench  182965  did not converge
Qu     182965 E=   971433.4024235638 steps=10000 RMS= 0.10394     Markov E=    -411.0735651     t=   740441.6
Qu     182966 E=     -387.8532828154 steps=  577 RMS= 0.91944E-03 Markov E=    -411.0735651     t=   740443.7
Qu     182967 E=     -411.0776247830 steps=  734 RMS= 0.96797E-03 Markov E=    -411.0735651     t=   740446.7
Qu     182968 E=     -411.0735597251 steps=  425 RMS= 0.82949E-03 Markov E=    -411.0776248     t=   740448.1
Qu     182969 E=     -410.6134608903 steps=  333 RMS= 0.94813E-03 Markov E=    -411.0735597     t=   740449.0
Qu     182970 E=     -410.6134791961 steps=  697 RMS= 0.56603E-03 Markov E=    -410.6134609     t=   740451.7
Qu     182971 E=     3309.2648287853 steps=  722 RMS= 0.71417E-03 Markov E=    -410.6134792     t=   740454.6
Qu     182972 E=     -410.6134719762 steps=  609 RMS= 0.97678E-03 Markov E=    -410.6134792     t=   740456.9
Qu     182973 E=     -410.6173912238 steps=  626 RMS= 0.88728E-03 Markov E=    -410.6134720     t=   740459.3
Qu     182974 E=     -410.6134670115 steps=  320 RMS= 0.99130E-03 Markov E=    -410.6173912     t=   740460.2
Qu     182975 E=     -399.2040336864 steps=  809 RMS= 0.76901E-03 Markov E=    -410.6134670     t=   740463.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182976  did not converge
Qu     182976 E=  1045295.6933359240 steps= 9396 RMS= 0.24545E-01 Markov E=    -410.6134670     t=   740515.0
Qu     182977 E=     -394.3178871314 steps=  667 RMS= 0.91374E-03 Markov E=    -410.6134670     t=   740517.6
Qu     182978 E=     -410.6134650136 steps=  324 RMS= 0.83774E-03 Markov E=    -410.6134670     t=   740518.5
Qu     182979 E=     -402.3265409905 steps=  329 RMS= 0.90809E-03 Markov E=    -410.6134650     t=   740519.4
Qu     182980 E=     -401.4099972532 steps=  805 RMS= 0.78550E-03 Markov E=    -410.6134650     t=   740522.6
Qu     182981 E=     -397.3789641798 steps=  764 RMS= 0.91017E-03 Markov E=    -410.6134650     t=   740525.7
Qu     182982 E=     -410.6134733023 steps=  560 RMS= 0.94065E-03 Markov E=    -410.6134650     t=   740527.8
Qu     182983 E=     -410.6134702878 steps=  665 RMS= 0.99641E-03 Markov E=    -410.6134733     t=   740530.4
Qu     182984 E=     -397.1041244647 steps=  469 RMS= 0.94983E-03 Markov E=    -410.6134703     t=   740532.0
Qu     182985 E=     -396.2034885241 steps=  671 RMS= 0.68608E-03 Markov E=    -410.6134703     t=   740534.6
Qu     182986 E=     -392.0588316873 steps=  461 RMS= 0.95014E-03 Markov E=    -410.6134703     t=   740536.1
Qu     182987 E=     -410.6134421538 steps=  699 RMS= 0.88390E-03 Markov E=    -410.6134703     t=   740539.0
Qu     182988 E=     -410.6797135171 steps=  691 RMS= 0.86542E-03 Markov E=    -410.6134422     t=   740541.8
Qu     182989 E=     -410.6134670546 steps=  658 RMS= 0.72934E-03 Markov E=    -410.6797135     t=   740544.4
Qu     182990 E=     -396.6316651526 steps=  625 RMS= 0.99954E-03 Markov E=    -410.6134671     t=   740546.8
Qu     182991 E=     -408.0694497950 steps=  910 RMS= 0.71225E-03 Markov E=    -410.6134671     t=   740550.8
Qu     182992 E=     -411.0735641844 steps=  706 RMS= 0.88929E-03 Markov E=    -410.6134671     t=   740553.6
Qu     182993 E=     -410.8496151515 steps=  785 RMS= 0.91700E-03 Markov E=    -411.0735642     t=   740556.9
Qu     182994 E=     -402.1064765549 steps=  587 RMS= 0.96604E-03 Markov E=    -410.8496152     t=   740559.1
Qu     182995 E=     -411.0735528997 steps=  369 RMS= 0.84116E-03 Markov E=    -410.8496152     t=   740560.2
Qu     182996 E=     -392.7789851232 steps=  751 RMS= 0.92212E-03 Markov E=    -411.0735529     t=   740563.1
Qu     182997 E=     -390.9570516881 steps=  566 RMS= 0.92338E-03 Markov E=    -411.0735529     t=   740565.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  182998  did not converge
Qu     182998 E=   426665.6443295896 steps= 8542 RMS= 0.13316E-01 Markov E=    -411.0735529     t=   740611.5
Qu     182999 E=     -411.0735691998 steps=  417 RMS= 0.67630E-03 Markov E=    -411.0735529     t=   740612.8
Qu     183000 E=     -396.7053192478 steps=  604 RMS= 0.93085E-03 Markov E=    -411.0735692     t=   740615.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     183001 E=     2975.0464957147 steps=  730 RMS= 0.61134E-03 Markov E=    -411.0735692     t=   740618.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183002  did not converge
Qu     183002 E=   418580.0606962584 steps= 8359 RMS= 0.79273E-02 Markov E=    -411.0735692     t=   740664.6
Qu     183003 E=     -402.1064754201 steps=  672 RMS= 0.99144E-03 Markov E=    -411.0735692     t=   740667.2
Qu     183004 E=     -393.7781373170 steps=  512 RMS= 0.88428E-03 Markov E=    -411.0735692     t=   740669.0
Qu     183005 E=     -397.6811480081 steps=  706 RMS= 0.71365E-03 Markov E=    -411.0735692     t=   740671.8
Qu     183006 E=     -411.0971166222 steps=  808 RMS= 0.88987E-03 Markov E=    -411.0735692     t=   740675.2
Qu     183007 E=     -411.0735591014 steps=  339 RMS= 0.97417E-03 Markov E=    -411.0971166     t=   740676.2
Qu     183008 E=     -399.8645867765 steps=  436 RMS= 0.99373E-03 Markov E=    -411.0735591     t=   740677.5
Qu     183009 E=     -411.0735485291 steps=  322 RMS= 0.93383E-03 Markov E=    -411.0735591     t=   740678.4
Qu     183010 E=     -396.6371782770 steps=  637 RMS= 0.93841E-03 Markov E=    -411.0735485     t=   740680.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183011  did not converge
Qu     183011 E=   418578.9612150819 steps= 6238 RMS= 0.14516E-01 Markov E=    -411.0735485     t=   740716.0
Qu     183012 E=     -402.2241211685 steps=  505 RMS= 0.76259E-03 Markov E=    -411.0735485     t=   740717.7
Qu     183013 E=     -403.2244576181 steps=  415 RMS= 0.85415E-03 Markov E=    -411.0735485     t=   740719.0
Qu     183014 E=     -403.5785249192 steps=  384 RMS= 0.89179E-03 Markov E=    -411.0735485     t=   740720.2
Qu     183015 E=     -404.5453592108 steps=  376 RMS= 0.81372E-03 Markov E=    -411.0735485     t=   740721.3
Qu     183016 E=     8853.1890189645 steps=  849 RMS= 0.93413E-03 Markov E=    -411.0735485     t=   740725.0
Qu     183017 E=     -406.8879353431 steps=  342 RMS= 0.98724E-03 Markov E=    -411.0735485     t=   740726.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183018  did not converge
Qu     183018 E=   418578.0946449911 steps= 5748 RMS= 0.29788E-02 Markov E=    -411.0735485     t=   740757.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183019  did not converge
Qu     183019 E=   407367.5341486553 steps= 7719 RMS= 0.13093E-01 Markov E=    -411.0735485     t=   740800.6
Qu     183020 E=     -392.7555915773 steps=  645 RMS= 0.98296E-03 Markov E=    -411.0735485     t=   740803.2
Qu     183021 E=     -411.0735556522 steps=  369 RMS= 0.92528E-03 Markov E=    -411.0735485     t=   740804.3
Qu     183022 E=     -400.1115922488 steps=  804 RMS= 0.98600E-03 Markov E=    -411.0735557     t=   740807.6
Qu     183023 E=     -390.2179334708 steps=  485 RMS= 0.99411E-03 Markov E=    -411.0735557     t=   740809.3
Qu     183024 E=     -407.3505581434 steps=  400 RMS= 0.92248E-03 Markov E=    -411.0735557     t=   740810.5
Qu     183025 E=     -411.0735184602 steps=  320 RMS= 0.98856E-03 Markov E=    -411.0735557     t=   740811.4
Qu     183026 E=     -411.0735429077 steps=  702 RMS= 0.75328E-03 Markov E=    -411.0735185     t=   740814.2
Qu     183027 E=     -411.0735382579 steps=  439 RMS= 0.86371E-03 Markov E=    -411.0735429     t=   740815.7
Qu     183028 E=     -406.8879221186 steps=  295 RMS= 0.81554E-03 Markov E=    -411.0735383     t=   740816.6
Qu     183029 E=     -400.8439037717 steps=  505 RMS= 0.91505E-03 Markov E=    -411.0735383     t=   740818.3
Qu     183030 E=     4014.6771540120 steps=  808 RMS= 0.75494E-03 Markov E=    -411.0735383     t=   740821.7
Qu     183031 E=     2094.5628993543 steps=  647 RMS= 0.96754E-03 Markov E=    -411.0735383     t=   740824.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183032  did not converge
Qu     183032 E=   418578.9612620939 steps= 4438 RMS= 0.33982E-01 Markov E=    -411.0735383     t=   740848.6
Qu     183033 E=     -406.8879232462 steps=  343 RMS= 0.84352E-03 Markov E=    -411.0735383     t=   740849.6
Qu     183034 E=     -410.8496133163 steps=  404 RMS= 0.89462E-03 Markov E=    -411.0735383     t=   740850.8
Qu     183035 E=     -410.6382987118 steps=  690 RMS= 0.97688E-03 Markov E=    -410.8496133     t=   740853.6
Qu     183036 E=     -410.6134614849 steps=  335 RMS= 0.76085E-03 Markov E=    -410.6382987     t=   740854.5
Qu     183037 E=     -410.6134758010 steps=  660 RMS= 0.79376E-03 Markov E=    -410.6134615     t=   740857.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183038  did not converge
Qu     183038 E=   426665.4696197495 steps= 6148 RMS= 0.51885E-02 Markov E=    -410.6134758     t=   740891.2
Qu     183039 E=     -397.5341496884 steps=  693 RMS= 0.87767E-03 Markov E=    -410.6134758     t=   740893.8
Qu     183040 E=     -410.6134629512 steps=  413 RMS= 0.83754E-03 Markov E=    -410.6134758     t=   740895.1
Qu     183041 E=     -410.6134748967 steps=  325 RMS= 0.78627E-03 Markov E=    -410.6134630     t=   740896.0
Qu     183042 E=     -410.6145695799 steps=  734 RMS= 0.94705E-03 Markov E=    -410.6134749     t=   740899.0
Qu     183043 E=     -394.8141289117 steps=  557 RMS= 0.73586E-03 Markov E=    -410.6145696     t=   740901.0
Qu     183044 E=     -397.2184277685 steps=  508 RMS= 0.92200E-03 Markov E=    -410.6145696     t=   740902.8
Qu     183045 E=     -411.0735543697 steps=  306 RMS= 0.82207E-03 Markov E=    -410.6145696     t=   740903.6
WARNING - Quench  183046  did not converge
Qu     183046 E=  1063710.5669953260 steps=10000 RMS=  1.2917     Markov E=    -411.0735544     t=   740959.3
Qu     183047 E=     -398.3731303658 steps=  751 RMS= 0.96906E-03 Markov E=    -411.0735544     t=   740962.4
Qu     183048 E=     -411.0735209932 steps=  385 RMS= 0.94882E-03 Markov E=    -411.0735544     t=   740963.6
Qu     183049 E=     -397.6167085403 steps=  572 RMS= 0.98411E-03 Markov E=    -411.0735210     t=   740965.6
Qu     183050 E=     -405.6774119539 steps=  360 RMS= 0.83098E-03 Markov E=    -411.0735210     t=   740966.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183051 E=     -410.6134717519 steps=  659 RMS= 0.94412E-03 Markov E=    -411.0735210     t=   740969.3
Qu     183052 E=     -411.0735662877 steps=  638 RMS= 0.59260E-03 Markov E=    -411.0735210     t=   740971.8
Qu     183053 E=     -400.6817919636 steps=  334 RMS= 0.89446E-03 Markov E=    -411.0735663     t=   740972.8
Qu     183054 E=     -402.5412495303 steps=  713 RMS= 0.92676E-03 Markov E=    -411.0735663     t=   740975.6
Qu     183055 E=     -402.5412439812 steps=  779 RMS= 0.98134E-03 Markov E=    -411.0735663     t=   740978.9
Qu     183056 E=     -411.0735360532 steps=  593 RMS= 0.96207E-03 Markov E=    -411.0735663     t=   740981.1
Qu     183057 E=     -411.0735630692 steps=  690 RMS= 0.78720E-03 Markov E=    -411.0735361     t=   740983.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183058  did not converge
Qu     183058 E=   407372.4384956197 steps= 7688 RMS= 0.11297E-01 Markov E=    -411.0735631     t=   741026.5
Qu     183059 E=     -395.8485981143 steps=  793 RMS= 0.54564E-03 Markov E=    -411.0735631     t=   741029.8
Qu     183060 E=     -397.3032063013 steps=  632 RMS= 0.94415E-03 Markov E=    -411.0735631     t=   741032.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183061  did not converge
Qu     183061 E=   418578.7640426373 steps= 4152 RMS= 0.32945E-02 Markov E=    -411.0735631     t=   741054.8
Qu     183062 E=     -394.1281981603 steps=  570 RMS= 0.49279E-03 Markov E=    -411.0735631     t=   741056.9
Qu     183063 E=     -408.2637645399 steps=  520 RMS= 0.76761E-03 Markov E=    -411.0735631     t=   741058.7
Qu     183064 E=     -396.6454354482 steps=  719 RMS= 0.97096E-03 Markov E=    -411.0735631     t=   741061.6
WARNING - Quench  183065  did not converge
Qu     183065 E=   414165.6997618626 steps=10000 RMS=  1.6991     Markov E=    -411.0735631     t=   741115.0
Qu     183066 E=     -395.1678218393 steps=  697 RMS= 0.97274E-03 Markov E=    -411.0735631     t=   741117.3
Qu     183067 E=     -397.9576422467 steps=  687 RMS= 0.61194E-03 Markov E=    -411.0735631     t=   741119.7
Qu     183068 E=     -388.1625781368 steps=  772 RMS= 0.79954E-03 Markov E=    -411.0735631     t=   741122.5
Qu     183069 E=     -395.8010106048 steps=  650 RMS= 0.93273E-03 Markov E=    -411.0735631     t=   741125.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183070  did not converge
Qu     183070 E=   426665.6444693255 steps= 8815 RMS= 0.70096E-02 Markov E=    -411.0735631     t=   741172.2
Qu     183071 E=     -408.2471844094 steps=  354 RMS= 0.94191E-03 Markov E=    -411.0735631     t=   741173.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183072  did not converge
Qu     183072 E=     -395.0449546948 steps=  995 RMS=  2189.8     Markov E=    -411.0735631     t=   741177.6
Qu     183073 E=     -400.2383452390 steps=  628 RMS= 0.91203E-03 Markov E=    -411.0735631     t=   741180.1
Qu     183074 E=     -403.5325277575 steps=  320 RMS= 0.99985E-03 Markov E=    -411.0735631     t=   741180.9
Qu     183075 E=     -396.3057490612 steps=  812 RMS= 0.99287E-03 Markov E=    -411.0735631     t=   741184.2
Qu     183076 E=     -399.6701055616 steps=  395 RMS= 0.98008E-03 Markov E=    -411.0735631     t=   741185.4
Qu     183077 E=     -395.8484638084 steps=  860 RMS= 0.80974E-03 Markov E=    -411.0735631     t=   741189.0
Qu     183078 E=     -395.2696588442 steps=  467 RMS= 0.79443E-03 Markov E=    -411.0735631     t=   741190.5
Qu     183079 E=     -398.5059107035 steps= 1157 RMS= 0.94775E-03 Markov E=    -411.0735631     t=   741195.9
Qu     183080 E=     -400.4276982259 steps=  391 RMS= 0.75574E-03 Markov E=    -411.0735631     t=   741197.0
Qu     183081 E=     3312.8292923151 steps=  763 RMS= 0.70016E-03 Markov E=    -411.0735631     t=   741200.2
Qu     183082 E=     -405.0140266587 steps=  363 RMS= 0.94329E-03 Markov E=    -411.0735631     t=   741201.2
Qu     183083 E=     -396.8620185291 steps=  441 RMS= 0.86554E-03 Markov E=    -411.0735631     t=   741202.6
Qu     183084 E=     -380.5033848952 steps=  515 RMS= 0.97632E-03 Markov E=    -411.0735631     t=   741204.4
Qu     183085 E=     -402.5194379618 steps=  390 RMS= 0.84999E-03 Markov E=    -411.0735631     t=   741205.6
Qu     183086 E=     -410.4583137871 steps=  644 RMS= 0.77388E-03 Markov E=    -411.0735631     t=   741208.1
Qu     183087 E=     -406.7086643725 steps=  459 RMS= 0.86981E-03 Markov E=    -411.0735631     t=   741209.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183088  did not converge
Qu     183088 E=  1007518.4045287670 steps= 8810 RMS= 0.55243E-01 Markov E=    -411.0735631     t=   741258.5
Qu     183089 E=     -394.3180514629 steps=  752 RMS= 0.77996E-03 Markov E=    -411.0735631     t=   741261.5
Qu     183090 E=     -411.0735661390 steps=  385 RMS= 0.77287E-03 Markov E=    -411.0735631     t=   741262.6
Qu     183091 E=     -398.3191454707 steps=  603 RMS= 0.80572E-03 Markov E=    -411.0735661     t=   741264.9
Qu     183092 E=     -396.8103685360 steps=  618 RMS= 0.92277E-03 Markov E=    -411.0735661     t=   741267.2
Qu     183093 E=     -411.0737912193 steps=  834 RMS= 0.86636E-03 Markov E=    -411.0735661     t=   741270.7
Qu     183094 E=     -411.0735353619 steps=  355 RMS= 0.77495E-03 Markov E=    -411.0737912     t=   741271.7
Qu     183095 E=     -405.0136118071 steps=  326 RMS= 0.96779E-03 Markov E=    -411.0735354     t=   741272.6
Qu     183096 E=     -395.7179565396 steps=  737 RMS= 0.69888E-03 Markov E=    -411.0735354     t=   741275.5
Qu     183097 E=     -411.0735707729 steps=  691 RMS= 0.73264E-03 Markov E=    -411.0735354     t=   741278.3
Qu     183098 E=     -401.6377271840 steps=  906 RMS= 0.64945E-03 Markov E=    -411.0735708     t=   741281.9
Qu     183099 E=     -396.2035308013 steps=  654 RMS= 0.67355E-03 Markov E=    -411.0735708     t=   741284.4
Qu     183100 E=     -411.0966030254 steps=  420 RMS= 0.99384E-03 Markov E=    -411.0735708     t=   741285.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183101  did not converge
Qu     183101 E=     -410.5700862726 steps=  990 RMS= 0.15421     Markov E=    -411.0966030     t=   741290.4
Qu     183102 E=     -397.6699967257 steps=  713 RMS= 0.74166E-03 Markov E=    -410.5700863     t=   741293.2
Qu     183103 E=     -397.3015340887 steps=  694 RMS= 0.93051E-03 Markov E=    -410.5700863     t=   741295.9
Qu     183104 E=     -410.3769880049 steps=  456 RMS= 0.97702E-03 Markov E=    -410.5700863     t=   741297.4
Qu     183105 E=     -393.8962072463 steps=  608 RMS= 0.99514E-03 Markov E=    -410.3769880     t=   741299.7
Qu     183106 E=     -410.3769665910 steps=  330 RMS= 0.98198E-03 Markov E=    -410.3769880     t=   741300.6
Qu     183107 E=     -402.9714502163 steps=  442 RMS= 0.95863E-03 Markov E=    -410.3769666     t=   741302.0
Qu     183108 E=     -410.6134688672 steps=  475 RMS= 0.97200E-03 Markov E=    -410.3769666     t=   741303.6
Qu     183109 E=     -410.7996813550 steps=  904 RMS= 0.95286E-03 Markov E=    -410.6134689     t=   741307.4
Qu     183110 E=     -411.0735599300 steps=  639 RMS= 0.72599E-03 Markov E=    -410.7996814     t=   741309.9
Qu     183111 E=     -403.3847198652 steps=  565 RMS= 0.95717E-03 Markov E=    -411.0735599     t=   741311.9
WARNING - Quench  183112  did not converge
Qu     183112 E=  1027280.1207405450 steps=10000 RMS= 0.50389     Markov E=    -411.0735599     t=   741367.4
Qu     183113 E=     -400.3475193576 steps=  480 RMS= 0.69803E-03 Markov E=    -411.0735599     t=   741369.0
Qu     183114 E=     -410.6134670480 steps=  501 RMS= 0.88537E-03 Markov E=    -411.0735599     t=   741370.8
Qu     183115 E=     -394.3374248140 steps=  545 RMS= 0.91836E-03 Markov E=    -410.6134670     t=   741372.7
Qu     183116 E=     -410.6143540819 steps=  648 RMS= 0.98378E-03 Markov E=    -410.6134670     t=   741375.2
WARNING - Quench  183117  did not converge
Qu     183117 E=   912823.3213455775 steps=10000 RMS=  2.0101     Markov E=    -410.6143541     t=   741430.6
Qu     183118 E=     -395.6930279471 steps=  732 RMS= 0.73753E-03 Markov E=    -410.6143541     t=   741433.6
Qu     183119 E=     -398.6656299455 steps=  573 RMS= 0.92018E-03 Markov E=    -410.6143541     t=   741435.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183120  did not converge
Qu     183120 E=   426665.3673398976 steps= 7743 RMS= 0.13753E-01 Markov E=    -410.6143541     t=   741477.4
Qu     183121 E=     -401.1873035361 steps=  592 RMS= 0.96576E-03 Markov E=    -410.6143541     t=   741479.6
Qu     183122 E=     -399.4561016623 steps=  474 RMS= 0.95840E-03 Markov E=    -410.6143541     t=   741481.2
Qu     183123 E=     -399.7258113783 steps=  509 RMS= 0.99823E-03 Markov E=    -410.6143541     t=   741483.0
Qu     183124 E=     -407.7609632179 steps=  349 RMS= 0.86733E-03 Markov E=    -410.6143541     t=   741484.0
Qu     183125 E=     -394.3180432921 steps=  522 RMS= 0.96827E-03 Markov E=    -410.6143541     t=   741485.8
Qu     183126 E=     -410.6134778478 steps=  865 RMS= 0.76442E-03 Markov E=    -410.6143541     t=   741489.6
Qu     183127 E=     -404.7661437349 steps=  463 RMS= 0.92230E-03 Markov E=    -410.6134778     t=   741491.1
Qu     183128 E=     -410.6134786551 steps=  701 RMS= 0.63008E-03 Markov E=    -410.6134778     t=   741493.9
Qu     183129 E=     -405.2393594928 steps=  311 RMS= 0.84685E-03 Markov E=    -410.6134787     t=   741494.8
Qu     183130 E=     -397.3393614715 steps=  626 RMS= 0.94257E-03 Markov E=    -410.6134787     t=   741497.1
Qu     183131 E=     -396.2033341089 steps=  656 RMS= 0.83696E-03 Markov E=    -410.6134787     t=   741499.6
Qu     183132 E=     -410.6134339336 steps=  258 RMS= 0.90849E-03 Markov E=    -410.6134787     t=   741500.3
Qu     183133 E=     -411.0735615170 steps=  636 RMS= 0.92692E-03 Markov E=    -410.6134339     t=   741502.7
Qu     183134 E=     -400.1621771343 steps=  700 RMS= 0.94411E-03 Markov E=    -411.0735615     t=   741505.4
Qu     183135 E=     -399.8690024621 steps=  618 RMS= 0.94101E-03 Markov E=    -411.0735615     t=   741507.7
Qu     183136 E=     -405.2393433096 steps=  445 RMS= 0.89877E-03 Markov E=    -411.0735615     t=   741509.2
Qu     183137 E=     -411.0735532350 steps=  468 RMS= 0.80319E-03 Markov E=    -411.0735615     t=   741510.7
Qu     183138 E=     -410.9133658267 steps=  823 RMS= 0.77673E-03 Markov E=    -411.0735532     t=   741514.2
Qu     183139 E=     -411.0735656617 steps=  581 RMS= 0.90773E-03 Markov E=    -410.9133658     t=   741516.4
Qu     183140 E=     -411.0735681229 steps=  575 RMS= 0.89440E-03 Markov E=    -411.0735657     t=   741518.6
Qu     183141 E=     -386.4241020868 steps=  738 RMS= 0.89246E-03 Markov E=    -411.0735681     t=   741521.6
Qu     183142 E=     -411.0735612640 steps=  495 RMS= 0.92879E-03 Markov E=    -411.0735681     t=   741523.3
Qu     183143 E=     2972.6912453001 steps=  945 RMS= 0.56932E-03 Markov E=    -411.0735613     t=   741527.5
Qu     183144 E=     -395.1679322992 steps=  725 RMS= 0.91234E-03 Markov E=    -411.0735613     t=   741530.4
Qu     183145 E=     -394.9536007700 steps=  729 RMS= 0.80718E-03 Markov E=    -411.0735613     t=   741533.3
Qu     183146 E=     -399.2755661149 steps=  713 RMS= 0.88047E-03 Markov E=    -411.0735613     t=   741536.2
Qu     183147 E=     -394.9981347057 steps=  975 RMS= 0.66566E-03 Markov E=    -411.0735613     t=   741540.4
Qu     183148 E=     -397.8255523556 steps=  732 RMS= 0.81024E-03 Markov E=    -411.0735613     t=   741543.4
Qu     183149 E=     -402.8243693584 steps=  464 RMS= 0.97494E-03 Markov E=    -411.0735613     t=   741544.9
Qu     183150 E=     -409.9369580367 steps=  400 RMS= 0.98353E-03 Markov E=    -411.0735613     t=   741546.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183151 E=     -405.4883235430 steps=  343 RMS= 0.98283E-03 Markov E=    -409.9369580     t=   741547.1
Qu     183152 E=     -402.8781884372 steps=  656 RMS= 0.86546E-03 Markov E=    -405.4883235     t=   741549.7
Qu     183153 E=     -381.8801035581 steps=  748 RMS= 0.66474E-03 Markov E=    -402.8781884     t=   741552.7
Qu     183154 E=     -396.8132249948 steps=  421 RMS= 0.98190E-03 Markov E=    -402.8781884     t=   741553.9
Qu     183155 E=     -395.4117692571 steps=  936 RMS= 0.87229E-03 Markov E=    -402.8781884     t=   741558.0
Qu     183156 E=     -400.0458258961 steps=  835 RMS= 0.98019E-03 Markov E=    -402.8781884     t=   741561.5
Qu     183157 E=     -398.4237702538 steps=  649 RMS= 0.88822E-03 Markov E=    -400.0458259     t=   741564.1
Qu     183158 E=     -400.4857741389 steps=  483 RMS= 0.76178E-03 Markov E=    -398.4237703     t=   741565.7
Qu     183159 E=     -400.6214159437 steps=  689 RMS= 0.94815E-03 Markov E=    -400.4857741     t=   741568.4
Qu     183160 E=     -398.4671064419 steps=  693 RMS= 0.49075E-03 Markov E=    -400.6214159     t=   741571.1
Qu     183161 E=     -400.4858070859 steps=  437 RMS= 0.73398E-03 Markov E=    -400.6214159     t=   741572.5
Qu     183162 E=     -393.9844836996 steps=  390 RMS= 0.88068E-03 Markov E=    -400.4858071     t=   741573.7
Qu     183163 E=     -398.4670953035 steps=  443 RMS= 0.80104E-03 Markov E=    -400.4858071     t=   741575.1
Qu     183164 E=     -394.8287523366 steps=  450 RMS= 0.86271E-03 Markov E=    -400.4858071     t=   741576.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183165  did not converge
Qu     183165 E=   426675.5915943815 steps= 9446 RMS= 0.46894E-02 Markov E=    -400.4858071     t=   741627.4
Qu     183166 E=     -400.4858018685 steps=  408 RMS= 0.89793E-03 Markov E=    -400.4858071     t=   741628.7
Qu     183167 E=     -400.6186117074 steps=  506 RMS= 0.63796E-03 Markov E=    -400.4858019     t=   741630.4
Qu     183168 E=     -400.6142638279 steps=  569 RMS= 0.75843E-03 Markov E=    -400.6186117     t=   741632.5
Qu     183169 E=     -388.0015385595 steps=  680 RMS= 0.99580E-03 Markov E=    -400.6142638     t=   741635.1
Qu     183170 E=     -403.0217495172 steps=  770 RMS= 0.98810E-03 Markov E=    -400.6142638     t=   741638.1
Qu     183171 E=     -401.0975069271 steps=  766 RMS= 0.77217E-03 Markov E=    -403.0217495     t=   741641.3
Qu     183172 E=     -395.1323493670 steps=  778 RMS= 0.85879E-03 Markov E=    -403.0217495     t=   741644.4
Qu     183173 E=     -387.3822336455 steps=  570 RMS= 0.66267E-03 Markov E=    -403.0217495     t=   741646.5
Qu     183174 E=     -394.8476463916 steps=  746 RMS= 0.91506E-03 Markov E=    -403.0217495     t=   741649.6
Qu     183175 E=     -395.0299217147 steps=  489 RMS= 0.97098E-03 Markov E=    -403.0217495     t=   741651.3
Qu     183176 E=     -401.0932680135 steps=  427 RMS= 0.74652E-03 Markov E=    -403.0217495     t=   741652.6
Qu     183177 E=     -401.0932860401 steps=  363 RMS= 0.96918E-03 Markov E=    -403.0217495     t=   741653.7
Qu     183178 E=     -401.0394760872 steps=  423 RMS= 0.99058E-03 Markov E=    -403.0217495     t=   741655.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183179  did not converge
Qu     183179 E=  1011013.3085420140 steps= 8972 RMS= 0.67251E-01 Markov E=    -403.0217495     t=   741704.4
Qu     183180 E=     -401.0932881778 steps=  462 RMS= 0.97505E-03 Markov E=    -403.0217495     t=   741705.9
Qu     183181 E=     -391.7772595271 steps=  648 RMS= 0.96050E-03 Markov E=    -403.0217495     t=   741708.4
Qu     183182 E=     -392.9400348704 steps=  461 RMS= 0.99389E-03 Markov E=    -403.0217495     t=   741709.9
Qu     183183 E=     -401.0932732028 steps=  484 RMS= 0.98804E-03 Markov E=    -403.0217495     t=   741711.5
Qu     183184 E=     -398.3949562077 steps=  584 RMS= 0.98359E-03 Markov E=    -401.0932732     t=   741713.6
Qu     183185 E=     -391.4607836722 steps=  478 RMS= 0.66054E-03 Markov E=    -401.0932732     t=   741715.2
Qu     183186 E=     -386.8324938096 steps=  842 RMS= 0.95026E-03 Markov E=    -401.0932732     t=   741718.6
Qu     183187 E=     -393.3210514126 steps=  482 RMS= 0.67219E-03 Markov E=    -401.0932732     t=   741720.2
Qu     183188 E=     -401.0932918957 steps=  470 RMS= 0.84977E-03 Markov E=    -401.0932732     t=   741721.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183189  did not converge
Qu     183189 E=   428751.3111051450 steps= 8908 RMS= 0.16306E-02 Markov E=    -401.0932919     t=   741772.2
Qu     183190 E=     -399.0392090113 steps=  698 RMS= 0.86100E-03 Markov E=    -401.0932919     t=   741775.1
Qu     183191 E=     -401.0932754303 steps=  441 RMS= 0.93716E-03 Markov E=    -401.0932919     t=   741776.5
Qu     183192 E=     -401.0948083156 steps=  488 RMS= 0.89121E-03 Markov E=    -401.0932754     t=   741778.1
Qu     183193 E=     -400.6214424009 steps=  654 RMS= 0.98925E-03 Markov E=    -401.0948083     t=   741780.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183194  did not converge
Qu     183194 E=   390959.7778507334 steps= 6222 RMS= 0.14726E-02 Markov E=    -400.6214424     t=   741814.8
WARNING - Quench  183195  did not converge
Qu     183195 E=   414170.9636458360 steps=10000 RMS= 0.25553     Markov E=    -400.6214424     t=   741868.6
Qu     183196 E=     -391.0806016297 steps=  729 RMS= 0.99281E-03 Markov E=    -400.6214424     t=   741871.5
Qu     183197 E=     -401.1036469765 steps=  600 RMS= 0.86135E-03 Markov E=    -400.6214424     t=   741873.8
Qu     183198 E=     -398.6400161923 steps=  463 RMS= 0.98166E-03 Markov E=    -401.1036470     t=   741875.2
Qu     183199 E=     -401.0932620769 steps=  347 RMS= 0.88919E-03 Markov E=    -401.1036470     t=   741876.2
Qu     183200 E=     -390.6524537855 steps=  672 RMS= 0.98631E-03 Markov E=    -401.0932621     t=   741878.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     183201 E=     -392.3069245490 steps=  533 RMS= 0.85709E-03 Markov E=    -401.0932621     t=   741880.7
Qu     183202 E=     -401.0946624238 steps=  660 RMS= 0.92428E-03 Markov E=    -401.0932621     t=   741883.4
Qu     183203 E=     -395.2416048654 steps=  781 RMS= 0.69874E-03 Markov E=    -401.0946624     t=   741886.6
Qu     183204 E=     -394.6393021542 steps=  718 RMS= 0.67532E-03 Markov E=    -401.0946624     t=   741889.6
Qu     183205 E=     -398.4045442847 steps=  661 RMS= 0.99567E-03 Markov E=    -401.0946624     t=   741892.1
Qu     183206 E=     -401.0932625917 steps=  438 RMS= 0.90372E-03 Markov E=    -401.0946624     t=   741893.5
Qu     183207 E=     -400.8570300519 steps=  635 RMS= 0.79370E-03 Markov E=    -401.0932626     t=   741895.9
Qu     183208 E=     -401.0384446719 steps=  711 RMS= 0.99614E-03 Markov E=    -400.8570301     t=   741898.8
Qu     183209 E=     -392.1878258536 steps=  686 RMS= 0.89896E-03 Markov E=    -401.0384447     t=   741901.5
Qu     183210 E=     -401.0394848735 steps=  318 RMS= 0.86556E-03 Markov E=    -401.0384447     t=   741902.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183211  did not converge
Qu     183211 E=   555673.5513771916 steps= 5571 RMS= 0.38295E-01 Markov E=    -401.0394849     t=   741933.1
Qu     183212 E=     -398.6400145876 steps=  453 RMS= 0.85970E-03 Markov E=    -401.0394849     t=   741934.5
Qu     183213 E=     -386.4137851143 steps=  810 RMS= 0.74153E-03 Markov E=    -401.0394849     t=   741937.9
Qu     183214 E=     -385.8466066956 steps=  745 RMS= 0.55982E-03 Markov E=    -401.0394849     t=   741940.9
Qu     183215 E=     -398.1915152115 steps=  739 RMS= 0.85691E-03 Markov E=    -401.0394849     t=   741943.8
Qu     183216 E=     -401.0394204808 steps=  367 RMS= 0.98571E-03 Markov E=    -401.0394849     t=   741944.9
Qu     183217 E=     -401.0394282872 steps=  319 RMS= 0.89880E-03 Markov E=    -401.0394205     t=   741945.8
Qu     183218 E=     -401.0932372875 steps=  496 RMS= 0.93142E-03 Markov E=    -401.0394283     t=   741947.5
Qu     183219 E=     -401.0937029708 steps=  664 RMS= 0.70014E-03 Markov E=    -401.0932373     t=   741950.1
Qu     183220 E=     -398.1914994101 steps=  734 RMS= 0.85316E-03 Markov E=    -401.0937030     t=   741953.2
Qu     183221 E=     6037.5280605692 steps=  753 RMS= 0.85813E-03 Markov E=    -401.0937030     t=   741956.2
Qu     183222 E=     -391.1277043234 steps=  739 RMS= 0.88082E-03 Markov E=    -401.0937030     t=   741959.2
Qu     183223 E=     -390.0417679550 steps=  800 RMS= 0.99484E-03 Markov E=    -401.0937030     t=   741962.5
Qu     183224 E=     -398.6400057592 steps=  468 RMS= 0.87407E-03 Markov E=    -401.0937030     t=   741964.1
Qu     183225 E=     -388.8195178904 steps=  468 RMS= 0.81328E-03 Markov E=    -401.0937030     t=   741965.6
Qu     183226 E=     -400.6214426191 steps=  638 RMS= 0.85224E-03 Markov E=    -401.0937030     t=   741968.1
Qu     183227 E=     -390.1339173534 steps=  581 RMS= 0.88135E-03 Markov E=    -400.6214426     t=   741970.3
Qu     183228 E=     -401.0932812184 steps=  576 RMS= 0.93102E-03 Markov E=    -400.6214426     t=   741972.4
Qu     183229 E=     -401.0402140181 steps=  643 RMS= 0.93934E-03 Markov E=    -401.0932812     t=   741974.9
Qu     183230 E=     -398.4104532111 steps=  752 RMS= 0.84479E-03 Markov E=    -401.0402140     t=   741978.0
Qu     183231 E=     -395.0687520710 steps=  893 RMS= 0.85002E-03 Markov E=    -398.4104532     t=   741981.6
Qu     183232 E=     -391.4595616714 steps=  707 RMS= 0.99943E-03 Markov E=    -398.4104532     t=   741984.4
Qu     183233 E=     -381.9263204853 steps=  735 RMS= 0.79390E-03 Markov E=    -398.4104532     t=   741987.1
Qu     183234 E=     -398.4045251745 steps=  407 RMS= 0.99762E-03 Markov E=    -398.4104532     t=   741988.4
Qu     183235 E=     -398.4045631997 steps=  410 RMS= 0.73067E-03 Markov E=    -398.4045252     t=   741989.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183236  did not converge
Qu     183236 E=   971343.7057170670 steps= 9834 RMS= 0.35357E-01 Markov E=    -398.4045632     t=   742044.1
Qu     183237 E=     -390.2507889994 steps=  722 RMS= 0.53323E-03 Markov E=    -398.4045632     t=   742046.9
Qu     183238 E=     -390.1987490604 steps=  701 RMS= 0.81980E-03 Markov E=    -398.4045632     t=   742049.8
Qu     183239 E=     -398.4493407532 steps=  801 RMS= 0.98495E-03 Markov E=    -398.4045632     t=   742053.0
Qu     183240 E=     -398.6399861290 steps=  510 RMS= 0.79117E-03 Markov E=    -398.4493408     t=   742054.8
Qu     183241 E=     -397.0062144859 steps=  719 RMS= 0.70275E-03 Markov E=    -398.6399861     t=   742057.6
Qu     183242 E=     -396.5065384426 steps=  521 RMS= 0.99043E-03 Markov E=    -398.6399861     t=   742059.5
Qu     183243 E=     -394.0601883870 steps=  399 RMS= 0.97389E-03 Markov E=    -396.5065384     t=   742060.7
Qu     183244 E=     -383.1683095906 steps=  916 RMS= 0.90762E-03 Markov E=    -396.5065384     t=   742064.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183245  did not converge
Qu     183245 E=     -386.8711472439 steps=  993 RMS= 0.12096E-01 Markov E=    -396.5065384     t=   742068.9
Qu     183246 E=     -386.1347415148 steps=  710 RMS= 0.92282E-03 Markov E=    -396.5065384     t=   742071.7
Qu     183247 E=     -391.4607543762 steps=  436 RMS= 0.90717E-03 Markov E=    -396.5065384     t=   742073.1
Qu     183248 E=     -389.2696327517 steps=  519 RMS= 0.90365E-03 Markov E=    -396.5065384     t=   742074.9
Qu     183249 E=     -387.0788158391 steps=  405 RMS= 0.98187E-03 Markov E=    -396.5065384     t=   742076.1
Qu     183250 E=     -385.2183893786 steps=  720 RMS= 0.96529E-03 Markov E=    -396.5065384     t=   742078.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     183251 E=     -396.1397810798 steps=  404 RMS= 0.90527E-03 Markov E=    -396.5065384     t=   742080.2
Qu     183252 E=     -381.8833961030 steps=  674 RMS= 0.74242E-03 Markov E=    -396.1397811     t=   742082.7
Qu     183253 E=     -396.5065405303 steps=  444 RMS= 0.84113E-03 Markov E=    -396.1397811     t=   742084.1
Qu     183254 E=     3275.3782475977 steps=  956 RMS= 0.81016E-03 Markov E=    -396.5065405     t=   742088.2
Qu     183255 E=     -384.5958013037 steps=  679 RMS= 0.95553E-03 Markov E=    -396.5065405     t=   742090.9
Qu     183256 E=     -397.2425404557 steps=  597 RMS= 0.95508E-03 Markov E=    -396.5065405     t=   742093.2
Qu     183257 E=     -394.9232608551 steps=  637 RMS= 0.72425E-03 Markov E=    -397.2425405     t=   742095.6
Qu     183258 E=     -392.6649083153 steps=  928 RMS= 0.91778E-03 Markov E=    -397.2425405     t=   742099.6
Qu     183259 E=     2804.1457956000 steps=  523 RMS= 0.96963E-03 Markov E=    -397.2425405     t=   742101.4
Qu     183260 E=     -376.1588624551 steps=  788 RMS= 0.99309E-03 Markov E=    -397.2425405     t=   742104.7
Qu     183261 E=     -392.0996272725 steps=  493 RMS= 0.93647E-03 Markov E=    -397.2425405     t=   742106.4
Qu     183262 E=     -388.4679754800 steps=  542 RMS= 0.95168E-03 Markov E=    -397.2425405     t=   742108.3
Qu     183263 E=     -392.2629224468 steps=  391 RMS= 0.96909E-03 Markov E=    -397.2425405     t=   742109.4
Qu     183264 E=     -390.7795551617 steps=  542 RMS= 0.97752E-03 Markov E=    -397.2425405     t=   742111.3
Qu     183265 E=     -391.9489678351 steps=  869 RMS= 0.89527E-03 Markov E=    -397.2425405     t=   742115.0
Qu     183266 E=     -391.9489554891 steps=  708 RMS= 0.81772E-03 Markov E=    -397.2425405     t=   742117.8
Qu     183267 E=     -384.0580232008 steps=  681 RMS= 0.98369E-03 Markov E=    -397.2425405     t=   742120.4
Qu     183268 E=     -394.1502975832 steps=  714 RMS= 0.66421E-03 Markov E=    -397.2425405     t=   742123.4
Qu     183269 E=     -390.7588035894 steps=  823 RMS= 0.91120E-03 Markov E=    -397.2425405     t=   742126.8
Qu     183270 E=     -386.3177985518 steps=  529 RMS= 0.90223E-03 Markov E=    -397.2425405     t=   742128.7
Qu     183271 E=     -390.7257178352 steps=  473 RMS= 0.99988E-03 Markov E=    -397.2425405     t=   742130.2
Qu     183272 E=     -397.2424968912 steps=  338 RMS= 0.92196E-03 Markov E=    -397.2425405     t=   742131.2
Qu     183273 E=     -385.4630132930 steps=  952 RMS= 0.69158E-03 Markov E=    -397.2424969     t=   742135.3
Qu     183274 E=     -389.7438517478 steps=  618 RMS= 0.74150E-03 Markov E=    -397.2424969     t=   742137.6
Qu     183275 E=     -393.2786416676 steps=  696 RMS= 0.92168E-03 Markov E=    -397.2424969     t=   742140.4
Qu     183276 E=     -392.9684879411 steps=  697 RMS= 0.96430E-03 Markov E=    -397.2424969     t=   742143.1
Qu     183277 E=     -383.2307612208 steps=  622 RMS= 0.96552E-03 Markov E=    -397.2424969     t=   742145.4
Qu     183278 E=     -389.8036031418 steps=  570 RMS= 0.93715E-03 Markov E=    -397.2424969     t=   742147.6
Qu     183279 E=     -384.6859234403 steps=  459 RMS= 0.83358E-03 Markov E=    -397.2424969     t=   742149.0
Qu     183280 E=     -385.0707727442 steps=  758 RMS= 0.85548E-03 Markov E=    -397.2424969     t=   742151.9
Qu     183281 E=     -393.7728937828 steps=  656 RMS= 0.95963E-03 Markov E=    -397.2424969     t=   742154.5
Qu     183282 E=     -397.2425311218 steps=  422 RMS= 0.98439E-03 Markov E=    -397.2424969     t=   742155.8
Qu     183283 E=     -393.8167188177 steps=  795 RMS= 0.80993E-03 Markov E=    -397.2425311     t=   742159.0
Qu     183284 E=     -393.6582295090 steps=  457 RMS= 0.98180E-03 Markov E=    -397.2425311     t=   742160.5
Qu     183285 E=     -389.4053162916 steps=  411 RMS= 0.92974E-03 Markov E=    -397.2425311     t=   742161.8
WARNING - Quench  183286  did not converge
Qu     183286 E=  1006104.1382828180 steps=10000 RMS=  2.0733     Markov E=    -397.2425311     t=   742215.2
Qu     183287 E=     -397.7180940190 steps=  825 RMS= 0.95567E-03 Markov E=    -397.2425311     t=   742218.6
Qu     183288 E=     -391.0954025986 steps=  731 RMS= 0.90129E-03 Markov E=    -397.7180940     t=   742221.6
Qu     183289 E=     -393.3992789505 steps=  479 RMS= 0.93722E-03 Markov E=    -397.7180940     t=   742223.1
Qu     183290 E=     -396.7067100280 steps=  333 RMS= 0.82666E-03 Markov E=    -397.7180940     t=   742224.0
WARNING - Quench  183291  did not converge
Qu     183291 E=  1068821.7681156480 steps=10000 RMS=  2.1444     Markov E=    -397.7180940     t=   742278.8
Qu     183292 E=     -388.4134898846 steps=  837 RMS= 0.90546E-03 Markov E=    -397.7180940     t=   742282.3
Qu     183293 E=     -377.4247942342 steps=  817 RMS= 0.96254E-03 Markov E=    -397.7180940     t=   742285.7
Qu     183294 E=     -396.7066856264 steps=  325 RMS= 0.96032E-03 Markov E=    -397.7180940     t=   742286.6
Qu     183295 E=     -392.1858746854 steps= 1083 RMS= 0.87579E-03 Markov E=    -397.7180940     t=   742291.3
Qu     183296 E=     -395.3135085967 steps=  370 RMS= 0.85377E-03 Markov E=    -397.7180940     t=   742292.4
Qu     183297 E=     -393.3992880133 steps=  462 RMS= 0.84796E-03 Markov E=    -397.7180940     t=   742293.9
Qu     183298 E=     -392.5820268656 steps=  501 RMS= 0.95958E-03 Markov E=    -397.7180940     t=   742295.6
Qu     183299 E=     -397.6566664409 steps=  384 RMS= 0.94359E-03 Markov E=    -397.7180940     t=   742296.7
Qu     183300 E=     -387.8468232061 steps=  853 RMS= 0.98553E-03 Markov E=    -397.6566664     t=   742300.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     183301 E=     -386.8571395220 steps=  742 RMS= 0.94324E-03 Markov E=    -397.6566664     t=   742303.3
Qu     183302 E=     -395.6979220488 steps=  470 RMS= 0.72357E-03 Markov E=    -397.6566664     t=   742304.9
Qu     183303 E=     -392.7880015221 steps=  601 RMS= 0.91323E-03 Markov E=    -397.6566664     t=   742307.1
Qu     183304 E=     -385.6895040793 steps=  567 RMS= 0.85173E-03 Markov E=    -397.6566664     t=   742309.1
Qu     183305 E=     -400.5541092346 steps=  547 RMS= 0.84728E-03 Markov E=    -397.6566664     t=   742311.1
Qu     183306 E=     -396.6108027599 steps=  493 RMS= 0.87399E-03 Markov E=    -400.5541092     t=   742312.7
WARNING - Quench  183307  did not converge
Qu     183307 E=  1014870.5482205380 steps=10000 RMS= 0.49760E-01 Markov E=    -400.5541092     t=   742368.2
Qu     183308 E=     -401.9059249653 steps=  777 RMS= 0.83561E-03 Markov E=    -400.5541092     t=   742371.4
Qu     183309 E=     -389.6147475239 steps=  512 RMS= 0.82593E-03 Markov E=    -401.9059250     t=   742373.2
Qu     183310 E=     -385.3789173925 steps=  606 RMS= 0.93059E-03 Markov E=    -401.9059250     t=   742375.4
Qu     183311 E=     -401.9059169039 steps=  371 RMS= 0.97975E-03 Markov E=    -401.9059250     t=   742376.5
Qu     183312 E=     -393.8161450525 steps=  820 RMS= 0.95064E-03 Markov E=    -401.9059169     t=   742379.8
WARNING - Quench  183313  did not converge
Qu     183313 E=  1044276.7101354580 steps=10000 RMS=  1.1457     Markov E=    -401.9059169     t=   742434.4
Qu     183314 E=     -401.9059208256 steps=  581 RMS= 0.79010E-03 Markov E=    -401.9059169     t=   742436.5
Qu     183315 E=     -397.1832502369 steps=  454 RMS= 0.90667E-03 Markov E=    -401.9059208     t=   742437.9
Qu     183316 E=     -401.9059206956 steps=  396 RMS= 0.76455E-03 Markov E=    -401.9059208     t=   742439.1
Qu     183317 E=     -397.1832271104 steps=  434 RMS= 0.95098E-03 Markov E=    -401.9059207     t=   742440.5
Qu     183318 E=     -390.5780804156 steps=  615 RMS= 0.92927E-03 Markov E=    -401.9059207     t=   742442.7
Qu     183319 E=     -390.9395486343 steps=  428 RMS= 0.86828E-03 Markov E=    -401.9059207     t=   742444.0
Qu     183320 E=     2103.8476836176 steps=  636 RMS= 0.86150E-03 Markov E=    -401.9059207     t=   742446.5
Qu     183321 E=     -397.6837555388 steps=  544 RMS= 0.97975E-03 Markov E=    -401.9059207     t=   742448.4
Qu     183322 E=     -385.2257587155 steps=  675 RMS= 0.95356E-03 Markov E=    -401.9059207     t=   742450.9
Qu     183323 E=     -384.9664023375 steps=  690 RMS= 0.73978E-03 Markov E=    -401.9059207     t=   742453.4
Qu     183324 E=     -397.1832536355 steps=  548 RMS= 0.53106E-03 Markov E=    -401.9059207     t=   742455.4
Qu     183325 E=     -401.9059163910 steps=  454 RMS= 0.95048E-03 Markov E=    -401.9059207     t=   742456.9
Qu     183326 E=     -397.1836865088 steps=  575 RMS= 0.94774E-03 Markov E=    -401.9059164     t=   742459.0
Qu     183327 E=     -401.9059101352 steps=  351 RMS= 0.91449E-03 Markov E=    -401.9059164     t=   742460.0
Qu     183328 E=     -397.1832469621 steps=  507 RMS= 0.90340E-03 Markov E=    -401.9059101     t=   742461.8
Qu     183329 E=     -397.1838849913 steps=  459 RMS= 0.90177E-03 Markov E=    -401.9059101     t=   742463.2
Qu     183330 E=     -397.1832527062 steps=  619 RMS= 0.77557E-03 Markov E=    -401.9059101     t=   742465.6
Qu     183331 E=     -385.8545069172 steps=  630 RMS= 0.61275E-03 Markov E=    -401.9059101     t=   742467.9
Qu     183332 E=     -402.0274672634 steps=  425 RMS= 0.91764E-03 Markov E=    -401.9059101     t=   742469.2
Qu     183333 E=     -385.8225383434 steps=  502 RMS= 0.90515E-03 Markov E=    -402.0274673     t=   742471.0
Qu     183334 E=     -398.5166271223 steps=  557 RMS= 0.97381E-03 Markov E=    -402.0274673     t=   742473.0
Qu     183335 E=     -392.5023658837 steps=  395 RMS= 0.97780E-03 Markov E=    -402.0274673     t=   742474.1
Qu     183336 E=     -390.1061856962 steps=  504 RMS= 0.87695E-03 Markov E=    -402.0274673     t=   742475.8
Qu     183337 E=     -395.7023291646 steps=  618 RMS= 0.79362E-03 Markov E=    -402.0274673     t=   742478.1
Qu     183338 E=     -388.3352063001 steps=  559 RMS= 0.89355E-03 Markov E=    -402.0274673     t=   742480.1
Qu     183339 E=     -399.0399267510 steps=  804 RMS= 0.97678E-03 Markov E=    -402.0274673     t=   742483.4
Qu     183340 E=     -393.9220531015 steps=  831 RMS= 0.57611E-03 Markov E=    -402.0274673     t=   742486.8
Qu     183341 E=     -398.5413613003 steps=  687 RMS= 0.81103E-03 Markov E=    -402.0274673     t=   742489.4
Qu     183342 E=     -381.4364531563 steps=  580 RMS= 0.95068E-03 Markov E=    -402.0274673     t=   742491.6
Qu     183343 E=     -386.3734957826 steps=  469 RMS= 0.98903E-03 Markov E=    -402.0274673     t=   742493.1
Qu     183344 E=     -402.0274892974 steps=  351 RMS= 0.79346E-03 Markov E=    -402.0274673     t=   742494.1
Qu     183345 E=     -402.0275117118 steps=  419 RMS= 0.83533E-03 Markov E=    -402.0274893     t=   742495.4
Qu     183346 E=     -392.8643156641 steps=  705 RMS= 0.81825E-03 Markov E=    -402.0275117     t=   742498.2
Qu     183347 E=     -389.4987243541 steps=  497 RMS= 0.85815E-03 Markov E=    -402.0275117     t=   742499.9
Qu     183348 E=     -403.8761608024 steps=  477 RMS= 0.90645E-03 Markov E=    -402.0275117     t=   742501.5
WARNING - Quench  183349  did not converge
Qu     183349 E=   969210.2948825643 steps=10000 RMS= 0.85037     Markov E=    -403.8761608     t=   742555.8
Qu     183350 E=     -382.8683521713 steps=  739 RMS= 0.86782E-03 Markov E=    -403.8761608     t=   742558.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183351 E=     -401.7988695920 steps=  884 RMS= 0.82127E-03 Markov E=    -403.8761608     t=   742562.5
Qu     183352 E=     -384.2501813121 steps=  771 RMS= 0.67736E-03 Markov E=    -403.8761608     t=   742565.6
Qu     183353 E=     -400.7421139765 steps=  487 RMS= 0.88307E-03 Markov E=    -403.8761608     t=   742567.2
Qu     183354 E=     -403.8761478283 steps=  416 RMS= 0.93508E-03 Markov E=    -403.8761608     t=   742568.5
Qu     183355 E=     -400.2022314652 steps=  622 RMS= 0.97953E-03 Markov E=    -403.8761478     t=   742570.9
Qu     183356 E=     -388.6793007507 steps=  790 RMS= 0.94303E-03 Markov E=    -403.8761478     t=   742574.1
Qu     183357 E=     -403.8761512839 steps=  447 RMS= 0.81267E-03 Markov E=    -403.8761478     t=   742575.4
WARNING - Quench  183358  did not converge
Qu     183358 E=  1555057.6846251960 steps=10000 RMS=  2.7246     Markov E=    -403.8761513     t=   742620.4
Qu     183359 E=     -388.1509082821 steps=  927 RMS= 0.78386E-03 Markov E=    -403.8761513     t=   742623.6
Qu     183360 E=     -398.9440432976 steps=  593 RMS= 0.84905E-03 Markov E=    -403.8761513     t=   742625.6
Qu     183361 E=     -403.8448493049 steps=  756 RMS= 0.63382E-03 Markov E=    -403.8761513     t=   742628.3
Qu     183362 E=     -402.8192526093 steps=  732 RMS= 0.91126E-03 Markov E=    -403.8448493     t=   742630.8
Qu     183363 E=     -403.3567697382 steps=  440 RMS= 0.86652E-03 Markov E=    -403.8448493     t=   742632.1
Qu     183364 E=   149770.2118712749 steps= 4050 RMS= 0.92486E-03 Markov E=    -403.8448493     t=   742649.9
Qu     183365 E=     -407.0206107519 steps=  303 RMS= 0.93199E-03 Markov E=    -403.8448493     t=   742650.7
Qu     183366 E=     -403.0763803502 steps=  360 RMS= 0.93367E-03 Markov E=    -407.0206108     t=   742651.6
Qu     183367 E=     -407.0206414603 steps=  316 RMS= 0.87128E-03 Markov E=    -407.0206108     t=   742652.4
Qu     183368 E=     -401.2651604650 steps=  429 RMS= 0.92587E-03 Markov E=    -407.0206415     t=   742653.6
Qu     183369 E=     -400.2326363271 steps=  693 RMS= 0.81084E-03 Markov E=    -407.0206415     t=   742655.9
Qu     183370 E=     -406.0960576085 steps=  658 RMS= 0.98214E-03 Markov E=    -407.0206415     t=   742658.1
Qu     183371 E=     -402.8101908597 steps=  663 RMS= 0.90099E-03 Markov E=    -406.0960576     t=   742660.3
Qu     183372 E=     -406.0960706598 steps=  411 RMS= 0.52480E-03 Markov E=    -402.8101909     t=   742661.4
Qu     183373 E=     -400.1455663332 steps=  386 RMS= 0.88932E-03 Markov E=    -406.0960707     t=   742662.4
Qu     183374 E=     -396.2251933147 steps=  421 RMS= 0.85146E-03 Markov E=    -406.0960707     t=   742663.6
Qu     183375 E=     -398.7081455631 steps=  534 RMS= 0.79461E-03 Markov E=    -406.0960707     t=   742665.2
Qu     183376 E=     -402.7843815191 steps=  448 RMS= 0.87213E-03 Markov E=    -406.0960707     t=   742666.5
Qu     183377 E=     -386.6785479878 steps=  737 RMS= 0.77786E-03 Markov E=    -402.7843815     t=   742668.9
Qu     183378 E=     -386.9044291640 steps=  827 RMS= 0.97425E-03 Markov E=    -402.7843815     t=   742671.7
Qu     183379 E=     -396.9690705947 steps=  437 RMS= 0.98892E-03 Markov E=    -402.7843815     t=   742672.9
Qu     183380 E=     -400.3148035982 steps=  492 RMS= 0.87063E-03 Markov E=    -402.7843815     t=   742674.4
Qu     183381 E=     -382.8651637441 steps=  704 RMS= 0.77577E-03 Markov E=    -402.7843815     t=   742676.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183382  did not converge
Qu     183382 E=  1740589.2068135990 steps= 7328 RMS= 0.41042E-01 Markov E=    -402.7843815     t=   742709.4
Qu     183383 E=     -402.7843563820 steps=  500 RMS= 0.99757E-03 Markov E=    -402.7843815     t=   742710.9
Qu     183384 E=     -403.3032389089 steps=  699 RMS= 0.98168E-03 Markov E=    -402.7843564     t=   742713.3
Qu     183385 E=     -403.3032319157 steps=  340 RMS= 0.93018E-03 Markov E=    -403.3032389     t=   742714.2
Qu     183386 E=     -403.3032268666 steps=  589 RMS= 0.85638E-03 Markov E=    -403.3032319     t=   742716.1
Qu     183387 E=     -396.8647790711 steps=  443 RMS= 0.70618E-03 Markov E=    -403.3032269     t=   742717.4
Qu     183388 E=     2113.8275612156 steps=  707 RMS= 0.91965E-03 Markov E=    -403.3032269     t=   742719.7
Qu     183389 E=     -380.8177215372 steps=  666 RMS= 0.96736E-03 Markov E=    -403.3032269     t=   742721.9
Qu     183390 E=     -406.5779410335 steps=  401 RMS= 0.86173E-03 Markov E=    -403.3032269     t=   742723.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183391  did not converge
Qu     183391 E=     -388.9933333780 steps=  978 RMS= 0.18073     Markov E=    -406.5779410     t=   742726.5
Qu     183392 E=     -386.5018072103 steps=  864 RMS= 0.46126E-03 Markov E=    -406.5779410     t=   742729.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183393  did not converge
Qu     183393 E=   942171.7676178962 steps= 5520 RMS= 0.42505E-01 Markov E=    -406.5779410     t=   742754.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183394  did not converge
Qu     183394 E=   407370.1505687041 steps= 5698 RMS= 0.13186E-01 Markov E=    -406.5779410     t=   742780.3
Qu     183395 E=     -406.5779456059 steps=  400 RMS= 0.73656E-03 Markov E=    -406.5779410     t=   742781.4
Qu     183396 E=     -406.5792144165 steps=  853 RMS= 0.94359E-03 Markov E=    -406.5779456     t=   742784.4
Qu     183397 E=     -402.1867111100 steps=  551 RMS= 0.85143E-03 Markov E=    -406.5792144     t=   742786.1
Qu     183398 E=     -388.3976219627 steps=  926 RMS= 0.73673E-03 Markov E=    -406.5792144     t=   742789.5
Qu     183399 E=     -399.1852706115 steps=  435 RMS= 0.67139E-03 Markov E=    -406.5792144     t=   742790.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183400  did not converge
Qu     183400 E=   407371.0094448562 steps= 6368 RMS= 0.40190E-02 Markov E=    -406.5792144     t=   742819.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     183401 E=     -406.5779298519 steps=  421 RMS= 0.90492E-03 Markov E=    -406.5792144     t=   742820.2
Qu     183402 E=     -395.2565596767 steps=  606 RMS= 0.94396E-03 Markov E=    -406.5779299     t=   742822.2
Qu     183403 E=     -390.4823193915 steps=  655 RMS= 0.68759E-03 Markov E=    -406.5779299     t=   742824.3
Qu     183404 E=     -390.5830319985 steps=  525 RMS= 0.93968E-03 Markov E=    -406.5779299     t=   742825.9
Qu     183405 E=     -399.5082917907 steps=  891 RMS= 0.94986E-03 Markov E=    -406.5779299     t=   742829.1
WARNING - Quench  183406  did not converge
Qu     183406 E=  1033966.9589999040 steps=10000 RMS= 0.26347     Markov E=    -406.5779299     t=   742872.9
Qu     183407 E=     -383.8716925108 steps=  818 RMS= 0.59122E-03 Markov E=    -406.5779299     t=   742875.8
Qu     183408 E=     -392.8812526445 steps=  460 RMS= 0.87170E-03 Markov E=    -406.5779299     t=   742877.1
Qu     183409 E=     -404.2533228551 steps=  308 RMS= 0.95368E-03 Markov E=    -406.5779299     t=   742877.9
Qu     183410 E=     -392.3396892019 steps=  739 RMS= 0.92022E-03 Markov E=    -406.5779299     t=   742880.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183411  did not converge
Qu     183411 E=   606387.0114493275 steps= 6831 RMS= 0.15544E-01 Markov E=    -406.5779299     t=   742911.5
Qu     183412 E=     -386.2755874592 steps=  694 RMS= 0.99050E-03 Markov E=    -406.5779299     t=   742913.7
Qu     183413 E=     -398.0541055762 steps=  891 RMS= 0.90011E-03 Markov E=    -406.5779299     t=   742916.9
Qu     183414 E=     -396.1137012702 steps=  478 RMS= 0.91744E-03 Markov E=    -406.5779299     t=   742918.3
Qu     183415 E=     -397.4493714768 steps=  452 RMS= 0.99521E-03 Markov E=    -406.5779299     t=   742919.6
Qu     183416 E=     -389.1687660817 steps=  488 RMS= 0.87553E-03 Markov E=    -406.5779299     t=   742921.1
Qu     183417 E=     -395.7765202994 steps=  881 RMS= 0.55300E-03 Markov E=    -406.5779299     t=   742924.2
Qu     183418 E=     -401.4393563914 steps=  709 RMS= 0.95537E-03 Markov E=    -406.5779299     t=   742926.6
Qu     183419 E=     -392.2001429145 steps=  421 RMS= 0.80313E-03 Markov E=    -406.5779299     t=   742927.7
Qu     183420 E=     -393.4699958725 steps=  836 RMS= 0.96539E-03 Markov E=    -406.5779299     t=   742930.7
Qu     183421 E=     -389.0358957423 steps=  717 RMS= 0.86456E-03 Markov E=    -406.5779299     t=   742933.1
Qu     183422 E=     -406.5786544121 steps=  554 RMS= 0.95220E-03 Markov E=    -406.5779299     t=   742934.9
Qu     183423 E=     -396.2309568700 steps=  618 RMS= 0.84611E-03 Markov E=    -406.5786544     t=   742936.9
Qu     183424 E=     -392.9255306456 steps=  678 RMS= 0.67153E-03 Markov E=    -406.5786544     t=   742939.2
Qu     183425 E=     -373.7427805297 steps=  540 RMS= 0.89886E-03 Markov E=    -406.5786544     t=   742940.9
Qu     183426 E=     -400.9290089779 steps=  381 RMS= 0.92788E-03 Markov E=    -406.5786544     t=   742941.9
Qu     183427 E=     -406.5779415211 steps=  337 RMS= 0.89847E-03 Markov E=    -406.5786544     t=   742942.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183428  did not converge
Qu     183428 E=   606381.8487810848 steps= 7357 RMS= 0.44518E-01 Markov E=    -406.5779415     t=   742976.1
Qu     183429 E=     -392.2934842900 steps=  502 RMS= 0.90301E-03 Markov E=    -406.5779415     t=   742977.6
Qu     183430 E=     -398.0258722130 steps=  796 RMS= 0.96549E-03 Markov E=    -406.5779415     t=   742980.4
Qu     183431 E=     -390.8907977743 steps=  523 RMS= 0.99380E-03 Markov E=    -406.5779415     t=   742982.0
Qu     183432 E=     -398.0258871653 steps=  774 RMS= 0.73189E-03 Markov E=    -406.5779415     t=   742984.7
Qu     183433 E=     -396.7819230792 steps=  838 RMS= 0.93786E-03 Markov E=    -406.5779415     t=   742987.7
WARNING - Quench  183434  did not converge
Qu     183434 E=  1011019.6709284880 steps=10000 RMS= 0.69544     Markov E=    -406.5779415     t=   743030.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183435  did not converge
Qu     183435 E=     -383.2159239086 steps=  990 RMS= 0.53138E-01 Markov E=    -406.5779415     t=   743034.0
Qu     183436 E=     -407.0990892084 steps=  814 RMS= 0.98100E-03 Markov E=    -406.5779415     t=   743036.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183437  did not converge
Qu     183437 E=   426677.1379750966 steps= 6955 RMS= 0.97863E-02 Markov E=    -407.0990892     t=   743067.8
Qu     183438 E=     -396.5079284142 steps=  835 RMS= 0.86508E-03 Markov E=    -407.0990892     t=   743070.7
Qu     183439 E=     -399.7061555799 steps=  432 RMS= 0.93375E-03 Markov E=    -407.0990892     t=   743071.9
Qu     183440 E=     -407.0976020491 steps=  660 RMS= 0.83830E-03 Markov E=    -407.0990892     t=   743074.2
Qu     183441 E=     -389.2847484379 steps=  648 RMS= 0.70342E-03 Markov E=    -407.0976020     t=   743076.2
Qu     183442 E=     -387.2403514029 steps= 1100 RMS= 0.61110E-03 Markov E=    -407.0976020     t=   743080.2
Qu     183443 E=     -398.0491184185 steps=  734 RMS= 0.67015E-03 Markov E=    -407.0976020     t=   743082.7
Qu     183444 E=     -406.9534138360 steps=  885 RMS= 0.89677E-03 Markov E=    -407.0976020     t=   743085.8
Qu     183445 E=     -396.4494607209 steps=  598 RMS= 0.83013E-03 Markov E=    -406.9534138     t=   743087.7
Qu     183446 E=     -407.7497908727 steps=  498 RMS= 0.75808E-03 Markov E=    -406.9534138     t=   743089.2
Qu     183447 E=     -406.2121525292 steps=  357 RMS= 0.89627E-03 Markov E=    -407.7497909     t=   743090.2
Qu     183448 E=     -376.7606730268 steps=  497 RMS= 0.99383E-03 Markov E=    -407.7497909     t=   743091.7
Qu     183449 E=     -395.7568994297 steps=  979 RMS= 0.69627E-03 Markov E=    -407.7497909     t=   743095.2
Qu     183450 E=     -403.5831174209 steps=  650 RMS= 0.84768E-03 Markov E=    -407.7497909     t=   743097.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183451 E=     -403.5891135860 steps=  747 RMS= 0.89333E-03 Markov E=    -407.7497909     t=   743100.0
Qu     183452 E=     -407.7497997177 steps=  690 RMS= 0.73757E-03 Markov E=    -407.7497909     t=   743102.4
Qu     183453 E=     -409.0995404571 steps=  397 RMS= 0.93608E-03 Markov E=    -407.7497997     t=   743103.4
Qu     183454 E=     -403.6241121609 steps=  858 RMS= 0.78343E-03 Markov E=    -409.0995405     t=   743106.5
Qu     183455 E=     -406.6235806079 steps=  324 RMS= 0.97301E-03 Markov E=    -409.0995405     t=   743107.3
Qu     183456 E=     -403.6209658624 steps=  421 RMS= 0.87420E-03 Markov E=    -409.0995405     t=   743108.5
WARNING - Quench  183457  did not converge
Qu     183457 E=   943188.0782914322 steps=10000 RMS= 0.41208E-01 Markov E=    -409.0995405     t=   743153.7
Qu     183458 E=     -409.0988644736 steps=  719 RMS= 0.97410E-03 Markov E=    -409.0995405     t=   743156.2
Qu     183459 E=     -374.6523561462 steps=  813 RMS= 0.86543E-03 Markov E=    -409.0988645     t=   743159.0
Qu     183460 E=     -396.2177840404 steps=  738 RMS= 0.99743E-03 Markov E=    -409.0988645     t=   743161.5
Qu     183461 E=     -391.1674931566 steps=  713 RMS= 0.93229E-03 Markov E=    -409.0988645     t=   743163.8
Qu     183462 E=     -393.1013048972 steps=  896 RMS= 0.93669E-03 Markov E=    -409.0988645     t=   743167.0
Qu     183463 E=     -409.0990683389 steps=  527 RMS= 0.94180E-03 Markov E=    -409.0988645     t=   743168.6
Qu     183464 E=     -409.0988827042 steps=  330 RMS= 0.98243E-03 Markov E=    -409.0990683     t=   743169.5
Qu     183465 E=     -407.7497909524 steps=  428 RMS= 0.85971E-03 Markov E=    -409.0988827     t=   743170.7
Qu     183466 E=     -403.5841398647 steps=  645 RMS= 0.73511E-03 Markov E=    -409.0988827     t=   743172.8
Qu     183467 E=     -403.8907752438 steps=  813 RMS= 0.84784E-03 Markov E=    -409.0988827     t=   743175.7
Qu     183468 E=     3336.3686099492 steps= 1005 RMS= 0.44796E-03 Markov E=    -409.0988827     t=   743179.4
Qu     183469 E=     -409.0988953781 steps=  427 RMS= 0.98362E-03 Markov E=    -409.0988827     t=   743180.6
Qu     183470 E=     -403.5840530755 steps=  831 RMS= 0.94054E-03 Markov E=    -409.0988954     t=   743183.5
Qu     183471 E=     -400.3752605217 steps=  822 RMS= 0.96436E-03 Markov E=    -409.0988954     t=   743186.5
Qu     183472 E=     -380.9392398544 steps=  807 RMS= 0.98916E-03 Markov E=    -409.0988954     t=   743189.3
Qu     183473 E=     -403.6209516829 steps=  410 RMS= 0.95406E-03 Markov E=    -409.0988954     t=   743190.4
Qu     183474 E=     -409.0988860943 steps=  321 RMS= 0.87504E-03 Markov E=    -409.0988954     t=   743191.3
Qu     183475 E=     -407.8262624510 steps=  785 RMS= 0.97368E-03 Markov E=    -409.0988861     t=   743194.0
Qu     183476 E=     -403.5831310072 steps=  551 RMS= 0.89960E-03 Markov E=    -407.8262625     t=   743195.7
Qu     183477 E=     -396.1614809746 steps=  798 RMS= 0.88224E-03 Markov E=    -407.8262625     t=   743198.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183478  did not converge
Qu     183478 E=  1063709.9463057950 steps= 7226 RMS= 0.29141E-01 Markov E=    -407.8262625     t=   743231.2
Qu     183479 E=     2109.5096992641 steps=  547 RMS= 0.99169E-03 Markov E=    -407.8262625     t=   743233.0
Qu     183480 E=     -401.6000118008 steps=  723 RMS= 0.93573E-03 Markov E=    -407.8262625     t=   743235.5
Qu     183481 E=     -409.0988993865 steps=  624 RMS= 0.76226E-03 Markov E=    -407.8262625     t=   743237.5
Qu     183482 E=     -384.7311629132 steps=  648 RMS= 0.89236E-03 Markov E=    -409.0988994     t=   743239.7
Qu     183483 E=     -394.8852617950 steps=  685 RMS= 0.97602E-03 Markov E=    -409.0988994     t=   743242.0
Qu     183484 E=     -407.7497827602 steps=  435 RMS= 0.75362E-03 Markov E=    -409.0988994     t=   743243.2
Qu     183485 E=     -404.5707435906 steps=  471 RMS= 0.98203E-03 Markov E=    -407.7497828     t=   743244.6
Qu     183486 E=     -403.5831253338 steps=  412 RMS= 0.88205E-03 Markov E=    -407.7497828     t=   743245.7
Qu     183487 E=     -403.8226566615 steps=  447 RMS= 0.87312E-03 Markov E=    -407.7497828     t=   743247.0
Qu     183488 E=     -399.8491320501 steps=  343 RMS= 0.63291E-03 Markov E=    -407.7497828     t=   743247.9
Qu     183489 E=     -399.4476465094 steps=  729 RMS= 0.91790E-03 Markov E=    -407.7497828     t=   743250.3
Qu     183490 E=     2089.7901011510 steps=  717 RMS= 0.83777E-03 Markov E=    -407.7497828     t=   743252.8
Qu     183491 E=     -394.9189851482 steps=  387 RMS= 0.84920E-03 Markov E=    -407.7497828     t=   743253.8
Qu     183492 E=     -407.7497983535 steps=  618 RMS= 0.80011E-03 Markov E=    -407.7497828     t=   743255.8
Qu     183493 E=     -400.4843332461 steps=  632 RMS= 0.88972E-03 Markov E=    -407.7497984     t=   743257.9
Qu     183494 E=     -400.4843232467 steps=  565 RMS= 0.96090E-03 Markov E=    -407.7497984     t=   743259.7
Qu     183495 E=     -406.1314495885 steps=  789 RMS= 0.96999E-03 Markov E=    -407.7497984     t=   743262.5
Qu     183496 E=     -399.2667670370 steps=  431 RMS= 0.70117E-03 Markov E=    -407.7497984     t=   743263.7
Qu     183497 E=     -409.0988898201 steps=  349 RMS= 0.87059E-03 Markov E=    -407.7497984     t=   743264.7
Qu     183498 E=     -403.6306587258 steps=  400 RMS= 0.95979E-03 Markov E=    -409.0988898     t=   743265.7
Qu     183499 E=     -404.0404360653 steps=  648 RMS= 0.80652E-03 Markov E=    -403.6306587     t=   743267.9
Qu     183500 E=     -404.4530579280 steps=  349 RMS= 0.79872E-03 Markov E=    -404.0404361     t=   743268.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     183501 E=     -402.6839076792 steps=  512 RMS= 0.87170E-03 Markov E=    -404.4530579     t=   743270.5
Qu     183502 E=     -390.1034516817 steps=  541 RMS= 0.71748E-03 Markov E=    -404.4530579     t=   743272.1
Qu     183503 E=     -400.9196445880 steps=  419 RMS= 0.98708E-03 Markov E=    -404.4530579     t=   743273.3
Qu     183504 E=     -409.6409584978 steps=  726 RMS= 0.65988E-03 Markov E=    -404.4530579     t=   743275.8
Qu     183505 E=     -409.6407827715 steps=  432 RMS= 0.90524E-03 Markov E=    -409.6409585     t=   743277.0
Qu     183506 E=     -409.6407835605 steps=  380 RMS= 0.67258E-03 Markov E=    -409.6407828     t=   743278.1
Qu     183507 E=     -377.4389070003 steps=  712 RMS= 0.63490E-03 Markov E=    -409.6407836     t=   743280.5
Qu     183508 E=     -400.9196834876 steps=  601 RMS= 0.89719E-03 Markov E=    -409.6407836     t=   743282.5
Qu     183509 E=     -404.0215841669 steps=  773 RMS= 0.99130E-03 Markov E=    -409.6407836     t=   743285.1
Qu     183510 E=     -394.3144951067 steps=  549 RMS= 0.99146E-03 Markov E=    -409.6407836     t=   743286.8
Qu     183511 E=     -394.6521489120 steps=  463 RMS= 0.86498E-03 Markov E=    -409.6407836     t=   743288.2
Qu     183512 E=     -409.6407756193 steps=  434 RMS= 0.86520E-03 Markov E=    -409.6407836     t=   743289.4
Qu     183513 E=     -408.2203715948 steps=  572 RMS= 0.95337E-03 Markov E=    -409.6407756     t=   743291.2
Qu     183514 E=     -391.7003277117 steps=  776 RMS= 0.76497E-03 Markov E=    -409.6407756     t=   743293.9
Qu     183515 E=     -409.6407829307 steps=  418 RMS= 0.76730E-03 Markov E=    -409.6407756     t=   743295.0
Qu     183516 E=     -409.6407733076 steps=  371 RMS= 0.89421E-03 Markov E=    -409.6407829     t=   743296.0
Qu     183517 E=     -399.0923944563 steps=  490 RMS= 0.85817E-03 Markov E=    -409.6407733     t=   743297.5
Qu     183518 E=     -403.3863183276 steps=  765 RMS= 0.95037E-03 Markov E=    -409.6407733     t=   743300.2
Qu     183519 E=     -390.0928170102 steps=  671 RMS= 0.95553E-03 Markov E=    -409.6407733     t=   743302.4
Qu     183520 E=     -400.9196209105 steps=  435 RMS= 0.87927E-03 Markov E=    -409.6407733     t=   743303.6
Qu     183521 E=     -404.4603272008 steps=  460 RMS= 0.94727E-03 Markov E=    -409.6407733     t=   743304.9
Qu     183522 E=     -397.0334991784 steps=  749 RMS= 0.82402E-03 Markov E=    -409.6407733     t=   743307.4
Qu     183523 E=     -395.3096932898 steps=  775 RMS= 0.76689E-03 Markov E=    -409.6407733     t=   743310.2
Qu     183524 E=     -394.1025876508 steps=  687 RMS= 0.88631E-03 Markov E=    -409.6407733     t=   743312.5
Qu     183525 E=     -408.2203533635 steps=  645 RMS= 0.98537E-03 Markov E=    -409.6407733     t=   743314.7
Qu     183526 E=     -400.1823673431 steps=  308 RMS= 0.86385E-03 Markov E=    -409.6407733     t=   743315.5
Qu     183527 E=     -403.3979296688 steps=  820 RMS= 0.81964E-03 Markov E=    -409.6407733     t=   743318.4
Qu     183528 E=     -403.0677185167 steps=  477 RMS= 0.97936E-03 Markov E=    -409.6407733     t=   743319.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183529  did not converge
Qu     183529 E=   405170.4219036614 steps= 8047 RMS= 0.67757E-02 Markov E=    -403.0677185     t=   743355.6
Qu     183530 E=     -403.5834932281 steps=  510 RMS= 0.87886E-03 Markov E=    -403.0677185     t=   743357.1
Qu     183531 E=     -403.6512378840 steps=  680 RMS= 0.80786E-03 Markov E=    -403.5834932     t=   743359.3
Qu     183532 E=     -403.5831289914 steps=  656 RMS= 0.88393E-03 Markov E=    -403.6512379     t=   743361.6
Qu     183533 E=     -403.5890870567 steps=  675 RMS= 0.76066E-03 Markov E=    -403.5831290     t=   743363.8
Qu     183534 E=     -403.5831328792 steps=  676 RMS= 0.79806E-03 Markov E=    -403.5890871     t=   743366.1
Qu     183535 E=     -383.9969969495 steps=  638 RMS= 0.93476E-03 Markov E=    -403.5831329     t=   743368.2
Qu     183536 E=     -398.2557085825 steps=  487 RMS= 0.90767E-03 Markov E=    -403.5831329     t=   743369.6
Qu     183537 E=     -388.0309682547 steps=  464 RMS= 0.97247E-03 Markov E=    -403.5831329     t=   743371.0
Qu     183538 E=     -402.5893300823 steps=  770 RMS= 0.99056E-03 Markov E=    -403.5831329     t=   743373.7
Qu     183539 E=     -402.5893327225 steps=  451 RMS= 0.97581E-03 Markov E=    -402.5893301     t=   743375.0
Qu     183540 E=     -395.8205385560 steps=  373 RMS= 0.98174E-03 Markov E=    -402.5893327     t=   743376.0
Qu     183541 E=     -402.9115271170 steps=  709 RMS= 0.97519E-03 Markov E=    -402.5893327     t=   743378.3
Qu     183542 E=     -380.0980489816 steps=  731 RMS= 0.96775E-03 Markov E=    -402.9115271     t=   743380.8
Qu     183543 E=     -388.0618587588 steps=  904 RMS= 0.84221E-03 Markov E=    -402.9115271     t=   743384.1
Qu     183544 E=     -400.3081035996 steps=  949 RMS= 0.94650E-03 Markov E=    -402.9115271     t=   743387.4
Qu     183545 E=     -408.4492628067 steps=  735 RMS= 0.47118E-03 Markov E=    -402.9115271     t=   743390.0
Qu     183546 E=     -408.4485423058 steps=  305 RMS= 0.90451E-03 Markov E=    -408.4492628     t=   743390.8
Qu     183547 E=     -408.4485142901 steps=  319 RMS= 0.99656E-03 Markov E=    -408.4485423     t=   743391.6
Qu     183548 E=     -403.4830884796 steps=  404 RMS= 0.99398E-03 Markov E=    -408.4485143     t=   743392.7
Qu     183549 E=     -403.0485875178 steps=  477 RMS= 0.96120E-03 Markov E=    -408.4485143     t=   743394.1
Qu     183550 E=     -403.1132298300 steps=  683 RMS= 0.86412E-03 Markov E=    -408.4485143     t=   743396.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183551 E=     -375.0352061430 steps= 1417 RMS= 0.98201E-03 Markov E=    -408.4485143     t=   743401.8
Qu     183552 E=     -409.6407678613 steps=  493 RMS= 0.96599E-03 Markov E=    -408.4485143     t=   743403.3
Qu     183553 E=     -409.6407351921 steps=  279 RMS= 0.97192E-03 Markov E=    -409.6407679     t=   743404.0
Qu     183554 E=     -409.6407876818 steps=  510 RMS= 0.74708E-03 Markov E=    -409.6407352     t=   743405.5
Qu     183555 E=     -396.7841366693 steps=  502 RMS= 0.76978E-03 Markov E=    -409.6407877     t=   743407.0
Qu     183556 E=     -400.4551971019 steps=  373 RMS= 0.96586E-03 Markov E=    -409.6407877     t=   743408.0
Qu     183557 E=     -381.4053294196 steps=  924 RMS= 0.81318E-03 Markov E=    -409.6407877     t=   743411.3
Qu     183558 E=     -393.3341368570 steps=  597 RMS= 0.90329E-03 Markov E=    -409.6407877     t=   743413.2
Qu     183559 E=     -403.6209688063 steps=  457 RMS= 0.75155E-03 Markov E=    -409.6407877     t=   743414.5
Qu     183560 E=     -408.2203547982 steps=  332 RMS= 0.80882E-03 Markov E=    -409.6407877     t=   743415.3
Qu     183561 E=     -404.0403375422 steps=  628 RMS= 0.92302E-03 Markov E=    -409.6407877     t=   743417.4
Qu     183562 E=     -399.0326506052 steps=  760 RMS= 0.87435E-03 Markov E=    -409.6407877     t=   743420.0
Qu     183563 E=     -403.6691588713 steps=  739 RMS= 0.99842E-03 Markov E=    -409.6407877     t=   743422.5
Qu     183564 E=     -409.6407543528 steps=  304 RMS= 0.93181E-03 Markov E=    -409.6407877     t=   743423.3
WARNING - Quench  183565  did not converge
Qu     183565 E=  1048791.8691468840 steps=10000 RMS=  1.0977     Markov E=    -409.6407544     t=   743468.0
Qu     183566 E=     -403.6209714883 steps=  503 RMS= 0.93650E-03 Markov E=    -409.6407544     t=   743469.5
Qu     183567 E=     -399.4628954095 steps=  684 RMS= 0.64519E-03 Markov E=    -409.6407544     t=   743471.8
Qu     183568 E=     -404.0353443015 steps=  815 RMS= 0.78117E-03 Markov E=    -409.6407544     t=   743474.7
Qu     183569 E=     -395.3766869423 steps=  492 RMS= 0.80257E-03 Markov E=    -409.6407544     t=   743476.1
WARNING - Quench  183570  did not converge
Qu     183570 E=  1033972.8325699290 steps=10000 RMS=  6.7314     Markov E=    -409.6407544     t=   743519.9
Qu     183571 E=     -387.4318303462 steps=  723 RMS= 0.45772E-03 Markov E=    -409.6407544     t=   743522.2
Qu     183572 E=     -403.5831258193 steps=  485 RMS= 0.98264E-03 Markov E=    -409.6407544     t=   743523.7
Qu     183573 E=     -409.6407666341 steps=  317 RMS= 0.95432E-03 Markov E=    -409.6407544     t=   743524.5
Qu     183574 E=     -398.5659923202 steps=  725 RMS= 0.94707E-03 Markov E=    -409.6407666     t=   743527.0
Qu     183575 E=     -408.2207925981 steps=  416 RMS= 0.95909E-03 Markov E=    -409.6407666     t=   743528.2
Qu     183576 E=     2076.4560424680 steps=  723 RMS= 0.54812E-03 Markov E=    -408.2207926     t=   743530.7
Qu     183577 E=     -397.1546982174 steps=  465 RMS= 0.87613E-03 Markov E=    -408.2207926     t=   743532.1
Qu     183578 E=     -409.6411977351 steps=  430 RMS= 0.96102E-03 Markov E=    -408.2207926     t=   743533.3
Qu     183579 E=     -400.4245261013 steps=  803 RMS= 0.55105E-03 Markov E=    -409.6411977     t=   743536.1
Qu     183580 E=     -381.7772388882 steps=  724 RMS= 0.77964E-03 Markov E=    -409.6411977     t=   743538.5
Qu     183581 E=     -404.0404497536 steps=  414 RMS= 0.99339E-03 Markov E=    -409.6411977     t=   743539.6
Qu     183582 E=     -400.2549717655 steps=  693 RMS= 0.71311E-03 Markov E=    -409.6411977     t=   743542.0
Qu     183583 E=     -402.7659048557 steps=  413 RMS= 0.90587E-03 Markov E=    -409.6411977     t=   743543.1
Qu     183584 E=     -398.5343809486 steps=  381 RMS= 0.85075E-03 Markov E=    -409.6411977     t=   743544.2
Qu     183585 E=     -396.1614816819 steps= 1058 RMS= 0.99654E-03 Markov E=    -409.6411977     t=   743548.1
Qu     183586 E=     -390.2687246782 steps=  695 RMS= 0.85335E-03 Markov E=    -409.6411977     t=   743550.4
Qu     183587 E=     -408.2203587428 steps=  365 RMS= 0.91065E-03 Markov E=    -409.6411977     t=   743551.4
Qu     183588 E=     -404.5256907887 steps=  310 RMS= 0.99121E-03 Markov E=    -409.6411977     t=   743552.2
Qu     183589 E=     -396.8497556442 steps=  591 RMS= 0.80317E-03 Markov E=    -409.6411977     t=   743554.1
Qu     183590 E=     -408.2203603528 steps=  344 RMS= 0.89180E-03 Markov E=    -409.6411977     t=   743555.0
Qu     183591 E=     -395.5800846878 steps=  906 RMS= 0.87201E-03 Markov E=    -408.2203604     t=   743558.2
Qu     183592 E=     -404.0404607961 steps=  647 RMS= 0.79592E-03 Markov E=    -408.2203604     t=   743560.4
Qu     183593 E=     -408.2203692196 steps=  359 RMS= 0.85643E-03 Markov E=    -408.2203604     t=   743561.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183594  did not converge
Qu     183594 E=  1063713.2314464410 steps= 6242 RMS= 0.24944E-01 Markov E=    -408.2203692     t=   743590.0
Qu     183595 E=     -403.5830836083 steps=  891 RMS= 0.64736E-03 Markov E=    -408.2203692     t=   743593.2
Qu     183596 E=     -407.7497764643 steps=  735 RMS= 0.93241E-03 Markov E=    -408.2203692     t=   743595.8
Qu     183597 E=     -403.5831319929 steps=  424 RMS= 0.94286E-03 Markov E=    -407.7497765     t=   743597.0
Qu     183598 E=     -409.6407835113 steps=  680 RMS= 0.87240E-03 Markov E=    -407.7497765     t=   743599.3
WARNING - Quench  183599  did not converge
Qu     183599 E=   969218.6121295707 steps=10000 RMS=  2.0979     Markov E=    -409.6407835     t=   743643.5
Qu     183600 E=     -385.6536958219 steps=  912 RMS= 0.68944E-03 Markov E=    -409.6407835     t=   743646.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     183601 E=     -408.2203744750 steps=  457 RMS= 0.95169E-03 Markov E=    -409.6407835     t=   743648.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183602  did not converge
Qu     183602 E=   418581.8352428806 steps= 5269 RMS= 0.70026E-02 Markov E=    -408.2203745     t=   743672.0
Qu     183603 E=     -399.4844358195 steps=  475 RMS= 0.96127E-03 Markov E=    -408.2203745     t=   743673.4
Qu     183604 E=     -409.0533233421 steps=  784 RMS= 0.67920E-03 Markov E=    -408.2203745     t=   743676.1
Qu     183605 E=     -400.4090704233 steps=  442 RMS= 0.87217E-03 Markov E=    -409.0533233     t=   743677.4
Qu     183606 E=     -403.9893160156 steps=  508 RMS= 0.92016E-03 Markov E=    -409.0533233     t=   743678.9
Qu     183607 E=     -395.0160598608 steps=  660 RMS= 0.97268E-03 Markov E=    -409.0533233     t=   743681.1
Qu     183608 E=     -403.5831366392 steps=  519 RMS= 0.95025E-03 Markov E=    -409.0533233     t=   743682.6
Qu     183609 E=     -403.5831245842 steps=  446 RMS= 0.98460E-03 Markov E=    -403.5831366     t=   743683.9
Qu     183610 E=     -407.7497872469 steps=  462 RMS= 0.80406E-03 Markov E=    -403.5831246     t=   743685.2
Qu     183611 E=     -377.0733360703 steps=  641 RMS= 0.94195E-03 Markov E=    -407.7497872     t=   743687.4
Qu     183612 E=     -394.5152057911 steps=  663 RMS= 0.91298E-03 Markov E=    -407.7497872     t=   743689.6
Qu     183613 E=     -409.0988981459 steps=  661 RMS= 0.61182E-03 Markov E=    -407.7497872     t=   743691.8
Qu     183614 E=     -400.8285323012 steps=  687 RMS= 0.93506E-03 Markov E=    -409.0988981     t=   743694.1
Qu     183615 E=     -407.7497660385 steps=  351 RMS= 0.99943E-03 Markov E=    -409.0988981     t=   743695.0
Qu     183616 E=     -402.9091012372 steps=  481 RMS= 0.99709E-03 Markov E=    -409.0988981     t=   743696.4
Qu     183617 E=     -398.2631917026 steps=  476 RMS= 0.90727E-03 Markov E=    -409.0988981     t=   743697.8
Qu     183618 E=     -407.7497927061 steps=  370 RMS= 0.84038E-03 Markov E=    -409.0988981     t=   743698.8
Qu     183619 E=     -403.5835019075 steps=  758 RMS= 0.98633E-03 Markov E=    -409.0988981     t=   743701.5
Qu     183620 E=     -398.5660052504 steps=  531 RMS= 0.61385E-03 Markov E=    -409.0988981     t=   743703.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183621  did not converge
Qu     183621 E=   414425.4494778347 steps= 7799 RMS= 0.43038E-01 Markov E=    -409.0988981     t=   743738.8
Qu     183622 E=     3270.5779464804 steps=  705 RMS= 0.50421E-03 Markov E=    -409.0988981     t=   743741.2
Qu     183623 E=     -403.3595636798 steps=  642 RMS= 0.98316E-03 Markov E=    -409.0988981     t=   743743.3
Qu     183624 E=     -409.0990710916 steps=  403 RMS= 0.86556E-03 Markov E=    -409.0988981     t=   743744.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183625  did not converge
Qu     183625 E=   414427.0864154749 steps= 7730 RMS= 0.42735E-02 Markov E=    -409.0990711     t=   743779.4
Qu     183626 E=     -407.7497848269 steps=  500 RMS= 0.92191E-03 Markov E=    -409.0990711     t=   743781.0
Qu     183627 E=     -407.7497876892 steps=  327 RMS= 0.78919E-03 Markov E=    -407.7497848     t=   743781.8
Qu     183628 E=     -409.0988971399 steps=  645 RMS= 0.86330E-03 Markov E=    -407.7497877     t=   743784.0
Qu     183629 E=     -407.5746667193 steps=  725 RMS= 0.98829E-03 Markov E=    -409.0988971     t=   743786.5
Qu     183630 E=     -409.0988675090 steps=  255 RMS= 0.93412E-03 Markov E=    -409.0988971     t=   743787.1
Qu     183631 E=     -389.2414834399 steps=  982 RMS= 0.57023E-03 Markov E=    -409.0988675     t=   743790.6
Qu     183632 E=     -403.5986483618 steps=  666 RMS= 0.96553E-03 Markov E=    -409.0988675     t=   743792.8
Qu     183633 E=     -387.0565161523 steps=  595 RMS= 0.95280E-03 Markov E=    -409.0988675     t=   743794.8
Qu     183634 E=     -409.0988873936 steps=  416 RMS= 0.93287E-03 Markov E=    -409.0988675     t=   743796.0
Qu     183635 E=     -400.1776647929 steps=  499 RMS= 0.98906E-03 Markov E=    -409.0988874     t=   743797.5
Qu     183636 E=     -409.0988822104 steps=  295 RMS= 0.99712E-03 Markov E=    -409.0988874     t=   743798.2
Qu     183637 E=     -395.8644520299 steps=  649 RMS= 0.96273E-03 Markov E=    -409.0988822     t=   743800.4
Qu     183638 E=     -407.7497929207 steps=  546 RMS= 0.92400E-03 Markov E=    -409.0988822     t=   743802.1
Qu     183639 E=     -407.7497800152 steps=  475 RMS= 0.85463E-03 Markov E=    -409.0988822     t=   743803.6
Qu     183640 E=     -405.4335950316 steps=  459 RMS= 0.84902E-03 Markov E=    -409.0988822     t=   743804.9
Qu     183641 E=     -403.5831180399 steps=  389 RMS= 0.98244E-03 Markov E=    -409.0988822     t=   743805.9
Qu     183642 E=     -404.0404555322 steps=  510 RMS= 0.88389E-03 Markov E=    -409.0988822     t=   743807.5
Qu     183643 E=     -409.0988899196 steps=  347 RMS= 0.89208E-03 Markov E=    -409.0988822     t=   743808.4
Qu     183644 E=     -407.3145843988 steps=  397 RMS= 0.95279E-03 Markov E=    -409.0988899     t=   743809.5
Qu     183645 E=     -386.0544702657 steps=  462 RMS= 0.92346E-03 Markov E=    -407.3145844     t=   743810.7
Qu     183646 E=     -407.3145886626 steps=  314 RMS= 0.92370E-03 Markov E=    -407.3145844     t=   743811.5
Qu     183647 E=     -407.5747105153 steps=  601 RMS= 0.97084E-03 Markov E=    -407.3145887     t=   743813.5
Qu     183648 E=     -407.5751408209 steps=  722 RMS= 0.73208E-03 Markov E=    -407.5747105     t=   743816.0
Qu     183649 E=     -406.0803666900 steps=  363 RMS= 0.77635E-03 Markov E=    -407.5751408     t=   743817.0
Qu     183650 E=     -407.3145842494 steps=  366 RMS= 0.88854E-03 Markov E=    -407.5751408     t=   743818.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183651 E=     -399.8467969597 steps=  719 RMS= 0.72040E-03 Markov E=    -407.3145842     t=   743820.5
Qu     183652 E=     -401.2838536757 steps=  478 RMS= 0.89100E-03 Markov E=    -407.3145842     t=   743821.8
Qu     183653 E=     -401.2819380213 steps=  470 RMS= 0.85143E-03 Markov E=    -407.3145842     t=   743823.2
Qu     183654 E=     -389.8900655495 steps=  906 RMS= 0.97962E-03 Markov E=    -407.3145842     t=   743826.2
Qu     183655 E=     -402.3608954229 steps=  390 RMS= 0.98010E-03 Markov E=    -407.3145842     t=   743827.2
Qu     183656 E=     -401.2838064295 steps=  745 RMS= 0.89058E-03 Markov E=    -407.3145842     t=   743829.8
Qu     183657 E=     -391.9713505981 steps=  493 RMS= 0.92082E-03 Markov E=    -407.3145842     t=   743831.3
Qu     183658 E=     -399.4023777260 steps=  631 RMS= 0.99985E-03 Markov E=    -407.3145842     t=   743833.3
Qu     183659 E=     -401.2817026771 steps=  444 RMS= 0.82137E-03 Markov E=    -407.3145842     t=   743834.6
Qu     183660 E=     -404.1606949648 steps=  624 RMS= 0.80814E-03 Markov E=    -407.3145842     t=   743836.7
Qu     183661 E=     -404.1606905572 steps=  381 RMS= 0.89571E-03 Markov E=    -404.1606950     t=   743837.7
Qu     183662 E=     -407.8730902134 steps=  375 RMS= 0.99428E-03 Markov E=    -404.1606906     t=   743838.7
Qu     183663 E=     -387.5565178662 steps=  779 RMS= 0.68262E-03 Markov E=    -407.8730902     t=   743841.3
Qu     183664 E=     -405.6632173190 steps=  764 RMS= 0.75873E-03 Markov E=    -407.8730902     t=   743843.9
WARNING - Quench  183665  did not converge
Qu     183665 E=   969209.9065640888 steps=10000 RMS= 0.13888     Markov E=    -407.8730902     t=   743888.7
Qu     183666 E=     -400.4201171123 steps=  740 RMS= 0.78055E-03 Markov E=    -407.8730902     t=   743891.2
Qu     183667 E=     -405.1474762629 steps=  508 RMS= 0.96290E-03 Markov E=    -407.8730902     t=   743892.8
Qu     183668 E=     -405.1474939685 steps=  628 RMS= 0.79094E-03 Markov E=    -407.8730902     t=   743894.9
Qu     183669 E=     -405.1475033324 steps=  777 RMS= 0.86810E-03 Markov E=    -407.8730902     t=   743897.7
Qu     183670 E=     -391.6532753926 steps=  675 RMS= 0.68765E-03 Markov E=    -407.8730902     t=   743899.9
Qu     183671 E=     -388.9184465372 steps=  635 RMS= 0.93363E-03 Markov E=    -407.8730902     t=   743901.9
Qu     183672 E=     -405.6632353653 steps=  648 RMS= 0.77608E-03 Markov E=    -407.8730902     t=   743904.1
Qu     183673 E=     -397.4994026938 steps=  454 RMS= 0.83095E-03 Markov E=    -407.8730902     t=   743905.4
Qu     183674 E=     -402.6051994609 steps=  939 RMS= 0.85085E-03 Markov E=    -407.8730902     t=   743908.7
Qu     183675 E=     -386.0479205415 steps=  743 RMS= 0.98135E-03 Markov E=    -407.8730902     t=   743911.3
WARNING - Quench  183676  did not converge
Qu     183676 E=  1454355.4323186840 steps=10000 RMS=  10.808     Markov E=    -407.8730902     t=   743956.6
Qu     183677 E=     -399.1959776033 steps=  772 RMS= 0.85479E-03 Markov E=    -407.8730902     t=   743959.3
Qu     183678 E=     -404.6102047682 steps=  616 RMS= 0.88282E-03 Markov E=    -407.8730902     t=   743961.3
Qu     183679 E=     -391.8964303731 steps=  736 RMS= 0.71152E-03 Markov E=    -407.8730902     t=   743963.8
Qu     183680 E=     -388.3280014026 steps=  665 RMS= 0.90993E-03 Markov E=    -407.8730902     t=   743966.0
Qu     183681 E=     -401.8567275067 steps=  970 RMS= 0.72784E-03 Markov E=    -407.8730902     t=   743969.5
Qu     183682 E=     -403.0355522267 steps=  580 RMS= 0.88416E-03 Markov E=    -407.8730902     t=   743971.3
Qu     183683 E=     -401.0172968181 steps=  627 RMS= 0.89274E-03 Markov E=    -407.8730902     t=   743973.4
Qu     183684 E=     -401.5147978161 steps=  473 RMS= 0.77572E-03 Markov E=    -407.8730902     t=   743974.8
Qu     183685 E=     -386.7346337933 steps=  612 RMS= 0.90263E-03 Markov E=    -407.8730902     t=   743976.8
Qu     183686 E=     -405.1474848274 steps=  403 RMS= 0.90803E-03 Markov E=    -407.8730902     t=   743977.9
Qu     183687 E=     -405.1475019095 steps=  680 RMS= 0.74464E-03 Markov E=    -407.8730902     t=   743980.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183688  did not converge
Qu     183688 E=   418581.2615100846 steps= 6293 RMS= 0.48165E-02 Markov E=    -407.8730902     t=   744008.4
Qu     183689 E=     -381.4478620799 steps=  895 RMS= 0.55546E-03 Markov E=    -407.8730902     t=   744011.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183690  did not converge
Qu     183690 E=   418580.3550337735 steps= 8659 RMS= 0.68520E-02 Markov E=    -407.8730902     t=   744050.6
Qu     183691 E=     -400.5388038573 steps=  386 RMS= 0.85687E-03 Markov E=    -407.8730902     t=   744051.6
Qu     183692 E=     -401.2419732636 steps=  523 RMS= 0.95899E-03 Markov E=    -407.8730902     t=   744053.2
Qu     183693 E=     -393.6196944101 steps=  711 RMS= 0.93263E-03 Markov E=    -407.8730902     t=   744055.5
Qu     183694 E=     -405.8658349191 steps=  292 RMS= 0.97581E-03 Markov E=    -407.8730902     t=   744056.2
Qu     183695 E=     -395.1820463164 steps=  871 RMS= 0.70209E-03 Markov E=    -407.8730902     t=   744059.4
Qu     183696 E=     -405.1474498575 steps=  705 RMS= 0.94140E-03 Markov E=    -407.8730902     t=   744061.8
Qu     183697 E=     -387.2283195331 steps=  833 RMS= 0.66601E-03 Markov E=    -407.8730902     t=   744064.8
Qu     183698 E=     -405.6638627863 steps=  548 RMS= 0.86073E-03 Markov E=    -407.8730902     t=   744066.5
Qu     183699 E=     -405.6645078354 steps=  686 RMS= 0.68695E-03 Markov E=    -405.6638628     t=   744068.8
Qu     183700 E=     -405.7143525143 steps=  719 RMS= 0.96295E-03 Markov E=    -405.6645078     t=   744071.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     183701 E=     -392.8226636454 steps=  815 RMS= 0.86450E-03 Markov E=    -405.7143525     t=   744073.9
Qu     183702 E=     -398.0746985813 steps=  445 RMS= 0.90224E-03 Markov E=    -405.7143525     t=   744075.2
Qu     183703 E=     -405.1474766838 steps=  811 RMS= 0.78843E-03 Markov E=    -405.7143525     t=   744078.1
Qu     183704 E=     -395.1721921435 steps=  712 RMS= 0.94921E-03 Markov E=    -405.1474767     t=   744080.6
Qu     183705 E=     -395.1667231191 steps=  593 RMS= 0.97356E-03 Markov E=    -405.1474767     t=   744082.5
Qu     183706 E=     -393.5634803364 steps=  690 RMS= 0.93703E-03 Markov E=    -405.1474767     t=   744084.8
Qu     183707 E=     -395.1393910519 steps=  754 RMS= 0.42313E-03 Markov E=    -405.1474767     t=   744087.4
Qu     183708 E=     -405.1474729522 steps=  824 RMS= 0.87944E-03 Markov E=    -405.1474767     t=   744090.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183709  did not converge
Qu     183709 E=   426668.2394306670 steps= 7434 RMS= 0.13832E-01 Markov E=    -405.1474730     t=   744122.9
Qu     183710 E=     -405.1474966513 steps=  654 RMS= 0.88339E-03 Markov E=    -405.1474730     t=   744125.1
Qu     183711 E=     -405.8208589863 steps=  561 RMS= 0.94450E-03 Markov E=    -405.1474967     t=   744126.8
Qu     183712 E=     -405.7943422624 steps=  514 RMS= 0.95827E-03 Markov E=    -405.8208590     t=   744128.4
Qu     183713 E=     -404.2493172412 steps=  966 RMS= 0.62743E-03 Markov E=    -405.7943423     t=   744131.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183714  did not converge
Qu     183714 E=   972736.9974318582 steps= 9067 RMS= 0.34632E-01 Markov E=    -404.2493172     t=   744171.8
Qu     183715 E=     -380.1392614145 steps=  741 RMS= 0.89029E-03 Markov E=    -404.2493172     t=   744174.4
Qu     183716 E=     -404.2486883915 steps=  391 RMS= 0.95911E-03 Markov E=    -404.2493172     t=   744175.4
Qu     183717 E=     -408.4260497561 steps=  761 RMS= 0.82759E-03 Markov E=    -404.2486884     t=   744178.1
Qu     183718 E=     -408.4153914226 steps=  476 RMS= 0.99188E-03 Markov E=    -408.4260498     t=   744179.5
WARNING - Quench  183719  did not converge
Qu     183719 E=  1644850.1275208080 steps=10000 RMS= 0.21609     Markov E=    -408.4153914     t=   744224.5
Qu     183720 E=     -406.2433453233 steps=  389 RMS= 0.81965E-03 Markov E=    -408.4153914     t=   744225.5
Qu     183721 E=     -408.4153932195 steps=  544 RMS= 0.96952E-03 Markov E=    -408.4153914     t=   744227.2
Qu     183722 E=     -390.7853791127 steps=  996 RMS= 0.90025E-03 Markov E=    -408.4153932     t=   744230.7
Qu     183723 E=     -376.1727006506 steps=  717 RMS= 0.95783E-03 Markov E=    -408.4153932     t=   744233.0
Qu     183724 E=     5811.1366488006 steps=  645 RMS= 0.88266E-03 Markov E=    -408.4153932     t=   744235.1
Qu     183725 E=     -396.9405216711 steps=  815 RMS= 0.91855E-03 Markov E=    -408.4153932     t=   744238.1
Qu     183726 E=     -408.4153969524 steps=  779 RMS= 0.68202E-03 Markov E=    -408.4153932     t=   744240.8
Qu     183727 E=     -397.4278458475 steps=  502 RMS= 0.97666E-03 Markov E=    -408.4153970     t=   744242.3
Qu     183728 E=     -393.0957538995 steps=  789 RMS= 0.92298E-03 Markov E=    -408.4153970     t=   744244.9
Qu     183729 E=     -408.4153740693 steps=  343 RMS= 0.96343E-03 Markov E=    -408.4153970     t=   744245.8
Qu     183730 E=     -397.8771780009 steps=  481 RMS= 0.82551E-03 Markov E=    -408.4153741     t=   744247.2
Qu     183731 E=     -408.4261110606 steps=  638 RMS= 0.80295E-03 Markov E=    -408.4153741     t=   744249.3
Qu     183732 E=     -407.0546897845 steps=  680 RMS= 0.96373E-03 Markov E=    -408.4261111     t=   744251.6
Qu     183733 E=     -394.1391267462 steps=  806 RMS= 0.89044E-03 Markov E=    -407.0546898     t=   744254.4
Qu     183734 E=     -391.0880829024 steps=  453 RMS= 0.94435E-03 Markov E=    -407.0546898     t=   744255.6
Qu     183735 E=     -408.5614611377 steps=  727 RMS= 0.98251E-03 Markov E=    -407.0546898     t=   744258.2
Qu     183736 E=     -387.5754065366 steps=  576 RMS= 0.93931E-03 Markov E=    -408.5614611     t=   744260.1
Qu     183737 E=     -402.9917207279 steps=  600 RMS= 0.85881E-03 Markov E=    -408.5614611     t=   744262.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183738  did not converge
Qu     183738 E=   419036.3181249410 steps= 6601 RMS= 0.88523E-02 Markov E=    -408.5614611     t=   744291.5
Qu     183739 E=     -394.1368561506 steps=  434 RMS= 0.88094E-03 Markov E=    -408.5614611     t=   744292.7
Qu     183740 E=     -381.0562204083 steps=  659 RMS= 0.96796E-03 Markov E=    -408.5614611     t=   744294.9
Qu     183741 E=     -402.1173346900 steps=  550 RMS= 0.71689E-03 Markov E=    -408.5614611     t=   744296.6
Qu     183742 E=     -391.6846681322 steps=  505 RMS= 0.76589E-03 Markov E=    -408.5614611     t=   744298.1
Qu     183743 E=     -396.0290080799 steps=  871 RMS= 0.82021E-03 Markov E=    -408.5614611     t=   744301.2
Qu     183744 E=     -408.5614215186 steps=  277 RMS= 0.95015E-03 Markov E=    -408.5614611     t=   744301.9
Qu     183745 E=     -402.9106769180 steps=  589 RMS= 0.90999E-03 Markov E=    -408.5614215     t=   744303.8
Qu     183746 E=     -389.7233645955 steps=  653 RMS= 0.85623E-03 Markov E=    -408.5614215     t=   744306.0
Qu     183747 E=     -380.6447631587 steps=  749 RMS= 0.77753E-03 Markov E=    -408.5614215     t=   744308.5
Qu     183748 E=     -401.9512672808 steps=  671 RMS= 0.89487E-03 Markov E=    -408.5614215     t=   744310.8
Qu     183749 E=     -392.3763898909 steps=  611 RMS= 0.90866E-03 Markov E=    -408.5614215     t=   744312.8
Qu     183750 E=     -408.5614631196 steps=  590 RMS= 0.92623E-03 Markov E=    -408.5614215     t=   744314.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183751 E=     -401.5136383944 steps=  521 RMS= 0.85816E-03 Markov E=    -408.5614631     t=   744316.3
Qu     183752 E=     -405.2743151333 steps=  488 RMS= 0.97788E-03 Markov E=    -408.5614631     t=   744317.8
Qu     183753 E=     -408.5614590359 steps=  490 RMS= 0.92853E-03 Markov E=    -408.5614631     t=   744319.3
Qu     183754 E=     -400.1812752542 steps=  696 RMS= 0.90658E-03 Markov E=    -408.5614590     t=   744321.6
Qu     183755 E=     -398.1752306389 steps=  707 RMS= 0.98935E-03 Markov E=    -408.5614590     t=   744324.0
Qu     183756 E=     -396.5619318738 steps=  528 RMS= 0.96513E-03 Markov E=    -408.5614590     t=   744325.6
Qu     183757 E=     -398.0796973310 steps=  434 RMS= 0.75753E-03 Markov E=    -408.5614590     t=   744326.8
Qu     183758 E=     -381.9026919746 steps=  798 RMS= 0.81053E-03 Markov E=    -408.5614590     t=   744329.6
Qu     183759 E=     -408.5614128354 steps=  311 RMS= 0.88770E-03 Markov E=    -408.5614590     t=   744330.4
Qu     183760 E=     -387.8608684695 steps=  707 RMS= 0.99686E-03 Markov E=    -408.5614128     t=   744332.8
Qu     183761 E=     -390.8646514038 steps=  776 RMS= 0.98303E-03 Markov E=    -408.5614128     t=   744335.4
Qu     183762 E=     -390.6546265600 steps=  943 RMS= 0.99914E-03 Markov E=    -408.5614128     t=   744338.8
Qu     183763 E=     -402.1173319015 steps=  417 RMS= 0.88292E-03 Markov E=    -408.5614128     t=   744339.9
Qu     183764 E=     -408.5614546426 steps=  726 RMS= 0.83472E-03 Markov E=    -408.5614128     t=   744342.5
Qu     183765 E=     -399.5955649399 steps=  501 RMS= 0.85834E-03 Markov E=    -408.5614546     t=   744344.0
Qu     183766 E=     -408.5614349863 steps=  597 RMS= 0.77679E-03 Markov E=    -408.5614546     t=   744345.9
Qu     183767 E=     -408.5614530205 steps=  550 RMS= 0.81703E-03 Markov E=    -408.5614350     t=   744347.7
Qu     183768 E=     -404.5765062022 steps=  631 RMS= 0.99023E-03 Markov E=    -408.5614530     t=   744349.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183769  did not converge
Qu     183769 E=   407366.4073201877 steps= 4421 RMS= 0.77068E-02 Markov E=    -408.5614530     t=   744369.9
Qu     183770 E=     -408.5614593366 steps=  518 RMS= 0.76727E-03 Markov E=    -408.5614530     t=   744371.6
Qu     183771 E=     -398.1755471521 steps=  792 RMS= 0.99291E-03 Markov E=    -408.5614593     t=   744374.3
Qu     183772 E=     -393.8461624572 steps=  662 RMS= 0.93230E-03 Markov E=    -408.5614593     t=   744376.5
Qu     183773 E=     -408.5658568357 steps=  621 RMS= 0.86388E-03 Markov E=    -408.5614593     t=   744378.6
Qu     183774 E=     -408.5614452283 steps=  320 RMS= 0.88358E-03 Markov E=    -408.5658568     t=   744379.4
Qu     183775 E=     -402.2389282837 steps=  538 RMS= 0.91431E-03 Markov E=    -408.5614452     t=   744381.1
Qu     183776 E=     -408.5614635622 steps=  578 RMS= 0.89884E-03 Markov E=    -408.5614452     t=   744383.0
Qu     183777 E=     -401.9748179572 steps=  828 RMS= 0.93923E-03 Markov E=    -408.5614636     t=   744385.9
Qu     183778 E=     -403.5778100218 steps=  449 RMS= 0.98497E-03 Markov E=    -408.5614636     t=   744387.2
Qu     183779 E=     -408.5614671245 steps=  612 RMS= 0.96015E-03 Markov E=    -408.5614636     t=   744389.2
Qu     183780 E=     -408.5614534039 steps=  367 RMS= 0.93372E-03 Markov E=    -408.5614671     t=   744390.2
Qu     183781 E=     -403.0017963047 steps=  510 RMS= 0.88913E-03 Markov E=    -408.5614534     t=   744391.8
Qu     183782 E=     -402.2522436173 steps=  618 RMS= 0.89933E-03 Markov E=    -408.5614534     t=   744393.8
Qu     183783 E=     -408.5884252475 steps=  558 RMS= 0.84577E-03 Markov E=    -408.5614534     t=   744395.6
WARNING - Quench  183784  did not converge
Qu     183784 E=  1019779.1244802060 steps=10000 RMS= 0.14674     Markov E=    -408.5884252     t=   744440.0
Qu     183785 E=     -402.0290154815 steps=  693 RMS= 0.96135E-03 Markov E=    -408.5884252     t=   744442.3
Qu     183786 E=     -407.8371136614 steps=  630 RMS= 0.85879E-03 Markov E=    -408.5884252     t=   744444.4
Qu     183787 E=     -386.1902627422 steps=  781 RMS= 0.78063E-03 Markov E=    -407.8371137     t=   744447.1
Qu     183788 E=     -399.8574512607 steps=  537 RMS= 0.87779E-03 Markov E=    -407.8371137     t=   744448.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183789  did not converge
Qu     183789 E=  1011008.6368993080 steps= 9910 RMS= 0.11593E-01 Markov E=    -407.8371137     t=   744494.0
Qu     183790 E=     -394.3197887418 steps=  804 RMS= 0.98703E-03 Markov E=    -407.8371137     t=   744496.7
Qu     183791 E=     -407.8371087952 steps=  409 RMS= 0.94947E-03 Markov E=    -407.8371137     t=   744497.9
Qu     183792 E=     -402.8890399494 steps=  412 RMS= 0.91404E-03 Markov E=    -407.8371088     t=   744499.1
Qu     183793 E=     -401.6634877315 steps=  396 RMS= 0.78786E-03 Markov E=    -407.8371088     t=   744500.1
Qu     183794 E=     -407.4329579563 steps=  528 RMS= 0.79172E-03 Markov E=    -407.8371088     t=   744501.8
Qu     183795 E=     1558.0548246780 steps= 1014 RMS= 0.82016E-03 Markov E=    -407.4329580     t=   744505.6
Qu     183796 E=     -406.9479010897 steps=  688 RMS= 0.76467E-03 Markov E=    -407.4329580     t=   744507.9
Qu     183797 E=     -407.4329536786 steps=  543 RMS= 0.85048E-03 Markov E=    -407.4329580     t=   744509.7
Qu     183798 E=     -407.4329578143 steps=  352 RMS= 0.90222E-03 Markov E=    -407.4329537     t=   744510.6
WARNING - Quench  183799  did not converge
Qu     183799 E=  1671671.0311407270 steps=10000 RMS=  10.554     Markov E=    -407.4329578     t=   744555.1
Qu     183800 E=     -401.3301508555 steps=  789 RMS= 0.73375E-03 Markov E=    -407.4329578     t=   744557.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     183801 E=     -398.2447058095 steps=  668 RMS= 0.80519E-03 Markov E=    -407.4329578     t=   744560.2
Qu     183802 E=     -378.2806546053 steps=  885 RMS= 0.96263E-03 Markov E=    -407.4329578     t=   744563.3
Qu     183803 E=     -401.3235735514 steps=  412 RMS= 0.91979E-03 Markov E=    -407.4329578     t=   744564.4
Qu     183804 E=     -404.2124874138 steps=  373 RMS= 0.95178E-03 Markov E=    -407.4329578     t=   744565.4
Qu     183805 E=     -390.6729583889 steps=  900 RMS= 0.72620E-03 Markov E=    -407.4329578     t=   744568.7
Qu     183806 E=     -408.7758490480 steps=  319 RMS= 0.97995E-03 Markov E=    -407.4329578     t=   744569.5
Qu     183807 E=     -408.7758615995 steps=  486 RMS= 0.77736E-03 Markov E=    -408.7758490     t=   744571.0
Qu     183808 E=     -408.7758553108 steps=  493 RMS= 0.90204E-03 Markov E=    -408.7758616     t=   744572.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183809  did not converge
Qu     183809 E=     -392.4459410444 steps=  990 RMS= 0.29818E-02 Markov E=    -408.7758553     t=   744576.2
WARNING - Quench  183810  did not converge
Qu     183810 E=  1014852.3178742100 steps=10000 RMS=  1.6159     Markov E=    -408.7758553     t=   744621.5
Qu     183811 E=     -408.7758476915 steps=  706 RMS= 0.93938E-03 Markov E=    -408.7758553     t=   744624.0
Qu     183812 E=     -408.2975094250 steps=  487 RMS= 0.88563E-03 Markov E=    -408.7758477     t=   744625.4
Qu     183813 E=     -399.2997696694 steps=  703 RMS= 0.88548E-03 Markov E=    -408.2975094     t=   744627.9
Qu     183814 E=     -404.4861626931 steps=  642 RMS= 0.52658E-03 Markov E=    -408.2975094     t=   744630.0
Qu     183815 E=     -403.6643966146 steps=  711 RMS= 0.94313E-03 Markov E=    -408.2975094     t=   744632.5
Qu     183816 E=     -408.3114372612 steps=  802 RMS= 0.81916E-03 Markov E=    -408.2975094     t=   744635.3
Qu     183817 E=     -389.1646424409 steps=  764 RMS= 0.90408E-03 Markov E=    -408.3114373     t=   744637.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183818  did not converge
Qu     183818 E=   414168.9445462230 steps= 6836 RMS= 0.43965E-02 Markov E=    -408.3114373     t=   744668.8
Qu     183819 E=     -408.2974934504 steps=  445 RMS= 0.74843E-03 Markov E=    -408.3114373     t=   744670.1
Qu     183820 E=     3057.7124631120 steps= 1160 RMS= 0.64509E-03 Markov E=    -408.2974935     t=   744674.6
Qu     183821 E=     -406.4441629516 steps=  601 RMS= 0.92819E-03 Markov E=    -408.2974935     t=   744676.6
Qu     183822 E=     -398.3778011427 steps=  809 RMS= 0.93795E-03 Markov E=    -408.2974935     t=   744679.4
Qu     183823 E=     -403.1112719211 steps=  456 RMS= 0.96491E-03 Markov E=    -408.2974935     t=   744680.7
Qu     183824 E=     -400.4628939403 steps=  628 RMS= 0.90085E-03 Markov E=    -408.2974935     t=   744682.8
Qu     183825 E=     -408.2974759989 steps=  393 RMS= 0.89360E-03 Markov E=    -408.2974935     t=   744683.9
Qu     183826 E=     -408.2975055071 steps=  399 RMS= 0.85366E-03 Markov E=    -408.2974760     t=   744685.0
WARNING - Quench  183827  did not converge
Qu     183827 E=  1011011.2815590290 steps=10000 RMS=  1.0926     Markov E=    -408.2975055     t=   744730.3
Qu     183828 E=     -383.5310041069 steps=  516 RMS= 0.92945E-03 Markov E=    -408.2975055     t=   744731.9
Qu     183829 E=     -393.3211231272 steps=  948 RMS= 0.77382E-03 Markov E=    -408.2975055     t=   744735.4
Qu     183830 E=     -408.2974954225 steps=  589 RMS= 0.98750E-03 Markov E=    -408.2975055     t=   744737.4
Qu     183831 E=     -408.2974992252 steps=  431 RMS= 0.84195E-03 Markov E=    -408.2974954     t=   744738.6
Qu     183832 E=     -389.6747604444 steps=  686 RMS= 0.72911E-03 Markov E=    -408.2974992     t=   744740.9
Qu     183833 E=     -404.9447117711 steps=  707 RMS= 0.86578E-03 Markov E=    -408.2974992     t=   744743.2
Qu     183834 E=     -403.2340210650 steps=  361 RMS= 0.92295E-03 Markov E=    -408.2974992     t=   744744.2
Qu     183835 E=     -400.4353484934 steps=  597 RMS= 0.78818E-03 Markov E=    -408.2974992     t=   744746.1
Qu     183836 E=     -403.1181682950 steps=  513 RMS= 0.81298E-03 Markov E=    -408.2974992     t=   744747.7
Qu     183837 E=     -390.7286638968 steps= 1029 RMS= 0.74450E-03 Markov E=    -408.2974992     t=   744751.5
WARNING - Quench  183838  did not converge
Qu     183838 E=   401934.5897858997 steps=10000 RMS=  6.1899     Markov E=    -408.2974992     t=   744795.8
Qu     183839 E=     -387.8073747362 steps=  545 RMS= 0.78347E-03 Markov E=    -408.2974992     t=   744797.6
Qu     183840 E=     2102.6884813458 steps=  722 RMS= 0.79620E-03 Markov E=    -408.2974992     t=   744800.0
Qu     183841 E=     -389.2223479638 steps=  610 RMS= 0.88756E-03 Markov E=    -408.2974992     t=   744802.0
Qu     183842 E=     -395.9619813952 steps=  853 RMS= 0.75333E-03 Markov E=    -408.2974992     t=   744805.1
Qu     183843 E=     -388.2655395567 steps= 1001 RMS= 0.89341E-03 Markov E=    -408.2974992     t=   744808.8
Qu     183844 E=     -391.4370862706 steps=  744 RMS= 0.93325E-03 Markov E=    -408.2974992     t=   744811.4
Qu     183845 E=     -403.8258502238 steps=  707 RMS= 0.98019E-03 Markov E=    -408.2974992     t=   744813.8
Qu     183846 E=     -401.7107892510 steps=  867 RMS= 0.88538E-03 Markov E=    -403.8258502     t=   744816.7
Qu     183847 E=     -401.1397265497 steps=  842 RMS= 0.85859E-03 Markov E=    -403.8258502     t=   744819.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183848  did not converge
Qu     183848 E=   973312.7604712290 steps= 6322 RMS= 0.11591E-01 Markov E=    -403.8258502     t=   744847.8
Qu     183849 E=     -401.1369113452 steps=  782 RMS= 0.89564E-03 Markov E=    -403.8258502     t=   744850.4
Qu     183850 E=     -402.2115713608 steps=  484 RMS= 0.93416E-03 Markov E=    -403.8258502     t=   744851.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     183851 E=     -398.0704347159 steps=  666 RMS= 0.84951E-03 Markov E=    -403.8258502     t=   744854.1
Qu     183852 E=     -389.7524475125 steps=  663 RMS= 0.92106E-03 Markov E=    -403.8258502     t=   744856.3
Qu     183853 E=     -387.0818962329 steps=  727 RMS= 0.78464E-03 Markov E=    -403.8258502     t=   744858.7
Qu     183854 E=     -389.7887781426 steps= 1242 RMS= 0.95086E-03 Markov E=    -403.8258502     t=   744863.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183855  did not converge
Qu     183855 E=     -403.7956425923 steps=  986 RMS= 0.15436E-01 Markov E=    -403.8258502     t=   744867.1
Qu     183856 E=     -398.2550916695 steps=  970 RMS= 0.79752E-03 Markov E=    -403.7956426     t=   744870.7
Qu     183857 E=     -394.3204070007 steps=  861 RMS= 0.96845E-03 Markov E=    -403.7956426     t=   744873.7
Qu     183858 E=     -403.1112764064 steps=  610 RMS= 0.59723E-03 Markov E=    -403.7956426     t=   744875.7
Qu     183859 E=     -406.4112255995 steps=  495 RMS= 0.78470E-03 Markov E=    -403.7956426     t=   744877.2
Qu     183860 E=     -408.2974639547 steps=  714 RMS= 0.80580E-03 Markov E=    -406.4112256     t=   744879.7
Qu     183861 E=     -396.0440832120 steps=  820 RMS= 0.82744E-03 Markov E=    -408.2974640     t=   744882.6
Qu     183862 E=     -393.0386785581 steps= 1143 RMS= 0.61173E-03 Markov E=    -408.2974640     t=   744886.8
Qu     183863 E=     -403.2804885835 steps=  485 RMS= 0.72296E-03 Markov E=    -408.2974640     t=   744888.3
Qu     183864 E=     -397.1671361731 steps=  650 RMS= 0.64003E-03 Markov E=    -408.2974640     t=   744890.4
Qu     183865 E=     -404.8741348154 steps=  438 RMS= 0.85903E-03 Markov E=    -408.2974640     t=   744891.7
Qu     183866 E=     -398.5690125415 steps=  638 RMS= 0.71815E-03 Markov E=    -408.2974640     t=   744893.8
Qu     183867 E=     -408.2975042887 steps=  463 RMS= 0.84741E-03 Markov E=    -408.2974640     t=   744895.4
Qu     183868 E=     -402.1399935197 steps=  459 RMS= 0.88791E-03 Markov E=    -408.2975043     t=   744896.9
Qu     183869 E=     -408.2975046313 steps=  432 RMS= 0.94946E-03 Markov E=    -408.2975043     t=   744898.3
Qu     183870 E=     -408.2975107516 steps=  468 RMS= 0.91222E-03 Markov E=    -408.2975046     t=   744899.9
Qu     183871 E=     -404.1637370116 steps=  421 RMS= 0.92387E-03 Markov E=    -408.2975108     t=   744901.3
Qu     183872 E=     -395.3380192867 steps=  698 RMS= 0.56427E-03 Markov E=    -408.2975108     t=   744904.2
WARNING - Quench  183873  did not converge
Qu     183873 E=   606378.4315643063 steps=10000 RMS= 0.78113     Markov E=    -408.2975108     t=   744961.8
Qu     183874 E=     -408.7758526224 steps=  616 RMS= 0.81979E-03 Markov E=    -408.2975108     t=   744964.3
Qu     183875 E=     -403.5899311596 steps=  641 RMS= 0.77084E-03 Markov E=    -408.7758526     t=   744966.9
Qu     183876 E=     -408.7758536505 steps=  316 RMS= 0.72542E-03 Markov E=    -408.7758526     t=   744967.8
Qu     183877 E=     -408.7758578723 steps=  464 RMS= 0.80003E-03 Markov E=    -408.7758537     t=   744969.4
Qu     183878 E=     -403.5880933540 steps=  469 RMS= 0.99986E-03 Markov E=    -408.7758579     t=   744971.0
Qu     183879 E=     -383.7200943312 steps=  777 RMS= 0.87584E-03 Markov E=    -408.7758579     t=   744974.3
Qu     183880 E=     -393.8914983168 steps=  511 RMS= 0.87472E-03 Markov E=    -408.7758579     t=   744976.1
Qu     183881 E=     -402.4014714514 steps=  864 RMS= 0.94143E-03 Markov E=    -408.7758579     t=   744980.0
Qu     183882 E=     -408.7758317797 steps=  483 RMS= 0.93367E-03 Markov E=    -408.7758579     t=   744981.7
Qu     183883 E=     -387.2732250726 steps=  693 RMS= 0.84701E-03 Markov E=    -408.7758318     t=   744984.6
Qu     183884 E=     -393.8154859370 steps=  649 RMS= 0.94737E-03 Markov E=    -408.7758318     t=   744987.2
Qu     183885 E=     -408.7529925827 steps=  752 RMS= 0.70147E-03 Markov E=    -408.7758318     t=   744990.3
Qu     183886 E=     -408.7758513806 steps=  366 RMS= 0.89095E-03 Markov E=    -408.7529926     t=   744991.4
Qu     183887 E=     -400.5187992771 steps=  597 RMS= 0.97708E-03 Markov E=    -408.7758514     t=   744993.7
Qu     183888 E=     -408.7760249143 steps=  730 RMS= 0.72861E-03 Markov E=    -408.7758514     t=   744996.8
Qu     183889 E=     -408.7262939350 steps=  453 RMS= 0.99791E-03 Markov E=    -408.7760249     t=   744998.3
Qu     183890 E=     -408.7263405028 steps=  613 RMS= 0.97658E-03 Markov E=    -408.7262939     t=   745000.8
Qu     183891 E=     -408.7263522415 steps=  725 RMS= 0.68416E-03 Markov E=    -408.7263405     t=   745003.9
Qu     183892 E=     -404.9069904018 steps=  775 RMS= 0.75211E-03 Markov E=    -408.7263522     t=   745007.2
Qu     183893 E=     -387.8615713527 steps=  460 RMS= 0.98952E-03 Markov E=    -408.7263522     t=   745008.8
Qu     183894 E=     -399.2410682674 steps=  591 RMS= 0.88556E-03 Markov E=    -408.7263522     t=   745011.0
Qu     183895 E=     -397.3977977823 steps=  948 RMS= 0.96876E-03 Markov E=    -408.7263522     t=   745015.3
Qu     183896 E=     -385.5967424642 steps=  768 RMS= 0.93158E-03 Markov E=    -408.7263522     t=   745018.4
Qu     183897 E=     -389.0858549903 steps=  754 RMS= 0.96852E-03 Markov E=    -408.7263522     t=   745021.6
Qu     183898 E=     -406.3789121673 steps=  451 RMS= 0.90506E-03 Markov E=    -408.7263522     t=   745023.1
Qu     183899 E=     -389.3528578219 steps=  661 RMS= 0.77777E-03 Markov E=    -408.7263522     t=   745025.8
Qu     183900 E=     -398.3247873665 steps=  771 RMS= 0.76164E-03 Markov E=    -408.7263522     t=   745029.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     183901 E=     -408.7263550662 steps=  748 RMS= 0.82166E-03 Markov E=    -408.7263522     t=   745032.4
Qu     183902 E=     -404.4065109830 steps=  574 RMS= 0.90230E-03 Markov E=    -408.7263551     t=   745034.6
Qu     183903 E=     -400.7858012183 steps=  786 RMS= 0.91206E-03 Markov E=    -408.7263551     t=   745037.9
Qu     183904 E=     -399.7766517025 steps=  667 RMS= 0.98579E-03 Markov E=    -408.7263551     t=   745040.6
Qu     183905 E=     -384.4456232357 steps=  648 RMS= 0.95373E-03 Markov E=    -408.7263551     t=   745043.2
Qu     183906 E=     -401.1803495457 steps=  760 RMS= 0.93268E-03 Markov E=    -408.7263551     t=   745046.3
Qu     183907 E=     -396.2322378667 steps=  474 RMS= 0.98257E-03 Markov E=    -408.7263551     t=   745047.9
Qu     183908 E=     -390.7374527518 steps=  573 RMS= 0.91639E-03 Markov E=    -408.7263551     t=   745050.0
Qu     183909 E=     -401.1556056450 steps=  486 RMS= 0.89947E-03 Markov E=    -408.7263551     t=   745051.7
Qu     183910 E=     -408.7263510273 steps=  742 RMS= 0.77356E-03 Markov E=    -408.7263551     t=   745054.8
Qu     183911 E=     -403.0459200341 steps=  819 RMS= 0.97875E-03 Markov E=    -408.7263510     t=   745058.4
Qu     183912 E=     -408.7263311621 steps=  318 RMS= 0.94707E-03 Markov E=    -408.7263510     t=   745059.3
Qu     183913 E=     -396.1624660379 steps=  575 RMS= 0.86953E-03 Markov E=    -408.7263312     t=   745061.4
Qu     183914 E=     -408.7263488612 steps=  675 RMS= 0.87835E-03 Markov E=    -408.7263312     t=   745064.2
Qu     183915 E=     -409.2143709792 steps=  505 RMS= 0.94223E-03 Markov E=    -408.7263489     t=   745066.0
Qu     183916 E=     -395.1233129388 steps=  867 RMS= 0.74325E-03 Markov E=    -409.2143710     t=   745069.8
Qu     183917 E=     -399.7768357755 steps=  747 RMS= 0.79607E-03 Markov E=    -409.2143710     t=   745073.0
Qu     183918 E=     -409.2472027787 steps=  765 RMS= 0.45912E-03 Markov E=    -409.2143710     t=   745076.3
Qu     183919 E=     -399.5138550901 steps=  789 RMS= 0.97541E-03 Markov E=    -409.2472028     t=   745079.7
Qu     183920 E=     -406.4112142148 steps=  502 RMS= 0.91720E-03 Markov E=    -409.2472028     t=   745081.5
Qu     183921 E=     -389.6104170913 steps=  818 RMS= 0.89653E-03 Markov E=    -409.2472028     t=   745085.1
Qu     183922 E=     -409.2143261452 steps=  376 RMS= 0.97611E-03 Markov E=    -409.2472028     t=   745086.2
Qu     183923 E=     -392.9317048062 steps=  485 RMS= 0.71460E-03 Markov E=    -409.2143261     t=   745087.9
Qu     183924 E=     -388.9828304501 steps=  722 RMS= 0.89847E-03 Markov E=    -409.2143261     t=   745090.8
Qu     183925 E=     -409.2143389664 steps=  300 RMS= 0.81146E-03 Markov E=    -409.2143261     t=   745091.6
Qu     183926 E=     -409.2143804165 steps=  589 RMS= 0.74850E-03 Markov E=    -409.2143390     t=   745093.9
Qu     183927 E=     -398.9111008278 steps= 1167 RMS= 0.61484E-03 Markov E=    -409.2143804     t=   745099.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183928  did not converge
Qu     183928 E=     -399.7842809058 steps=  993 RMS= 0.66870E-01 Markov E=    -409.2143804     t=   745103.8
Qu     183929 E=     -401.5206437859 steps=  399 RMS= 0.87677E-03 Markov E=    -409.2143804     t=   745105.0
Qu     183930 E=     -408.7263283561 steps=  356 RMS= 0.89631E-03 Markov E=    -409.2143804     t=   745106.1
Qu     183931 E=     -400.3162069130 steps=  509 RMS= 0.84033E-03 Markov E=    -408.7263284     t=   745107.8
Qu     183932 E=     -401.9174154899 steps=  716 RMS= 0.72458E-03 Markov E=    -408.7263284     t=   745110.7
Qu     183933 E=     -409.2143785233 steps=  730 RMS= 0.98709E-03 Markov E=    -408.7263284     t=   745113.8
Qu     183934 E=     -393.8599015011 steps=  692 RMS= 0.56916E-03 Markov E=    -409.2143785     t=   745116.6
WARNING - Quench  183935  did not converge
Qu     183935 E=  1496453.6287949190 steps=10000 RMS= 0.49256E-01 Markov E=    -409.2143785     t=   745173.0
Qu     183936 E=     -400.2957251724 steps=  333 RMS= 0.65063E-03 Markov E=    -409.2143785     t=   745173.9
Qu     183937 E=     -400.0741096980 steps=  424 RMS= 0.82154E-03 Markov E=    -409.2143785     t=   745175.3
Qu     183938 E=     -395.4271569545 steps=  508 RMS= 0.91916E-03 Markov E=    -409.2143785     t=   745177.1
Qu     183939 E=     -392.7190314729 steps=  804 RMS= 0.82062E-03 Markov E=    -409.2143785     t=   745180.6
Qu     183940 E=     -383.8611537394 steps=  816 RMS= 0.99866E-03 Markov E=    -409.2143785     t=   745184.2
Qu     183941 E=     -402.8096429317 steps=  355 RMS= 0.87653E-03 Markov E=    -409.2143785     t=   745185.2
Qu     183942 E=     -380.8001921717 steps=  642 RMS= 0.96356E-03 Markov E=    -409.2143785     t=   745187.9
Qu     183943 E=     -390.8784279211 steps=  478 RMS= 0.99199E-03 Markov E=    -409.2143785     t=   745189.5
Qu     183944 E=     -409.2143610439 steps=  562 RMS= 0.94362E-03 Markov E=    -409.2143785     t=   745191.7
Qu     183945 E=     -384.8936552017 steps=  585 RMS= 0.95107E-03 Markov E=    -409.2143610     t=   745193.9
Qu     183946 E=     -409.2143571940 steps=  356 RMS= 0.97801E-03 Markov E=    -409.2143610     t=   745194.9
Qu     183947 E=     -404.7646094300 steps=  422 RMS= 0.83067E-03 Markov E=    -409.2143572     t=   745196.3
Qu     183948 E=     -404.8967076406 steps=  462 RMS= 0.71719E-03 Markov E=    -409.2143572     t=   745197.9
Qu     183949 E=     -376.6690272903 steps= 1080 RMS= 0.82814E-03 Markov E=    -409.2143572     t=   745202.8
Qu     183950 E=     -397.8512567350 steps=  872 RMS= 0.67683E-03 Markov E=    -409.2143572     t=   745206.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     183951 E=     -397.8159745349 steps=  680 RMS= 0.93397E-03 Markov E=    -409.2143572     t=   745209.4
Qu     183952 E=     -392.6644328610 steps=  453 RMS= 0.67394E-03 Markov E=    -409.2143572     t=   745210.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183953  did not converge
Qu     183953 E=   558735.8324070713 steps= 7193 RMS= 0.25252E-01 Markov E=    -409.2143572     t=   745251.3
Qu     183954 E=     -409.2143624992 steps=  776 RMS= 0.82221E-03 Markov E=    -409.2143572     t=   745254.7
Qu     183955 E=     -409.2143754105 steps=  503 RMS= 0.99834E-03 Markov E=    -409.2143625     t=   745256.5
Qu     183956 E=     -409.2143673164 steps=  755 RMS= 0.94699E-03 Markov E=    -409.2143754     t=   745259.8
Qu     183957 E=     -409.2143815800 steps=  591 RMS= 0.93350E-03 Markov E=    -409.2143673     t=   745262.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183958  did not converge
Qu     183958 E=     -394.5870270110 steps=  989 RMS=  14.023     Markov E=    -409.2143816     t=   745266.5
Qu     183959 E=     -409.2143652339 steps=  338 RMS= 0.92717E-03 Markov E=    -409.2143816     t=   745267.5
Qu     183960 E=     -375.2547574559 steps=  614 RMS= 0.90116E-03 Markov E=    -409.2143652     t=   745269.8
Qu     183961 E=     -402.1853856029 steps=  392 RMS= 0.85978E-03 Markov E=    -409.2143652     t=   745271.0
Qu     183962 E=     -389.3205343827 steps=  748 RMS= 0.69158E-03 Markov E=    -409.2143652     t=   745274.0
Qu     183963 E=     -409.2143617768 steps=  658 RMS= 0.85167E-03 Markov E=    -409.2143652     t=   745276.7
Qu     183964 E=     -409.2143659900 steps=  480 RMS= 0.90080E-03 Markov E=    -409.2143618     t=   745278.4
Qu     183965 E=     -409.2150539966 steps=  352 RMS= 0.84465E-03 Markov E=    -409.2143660     t=   745279.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183966  did not converge
Qu     183966 E=  1740585.4207038880 steps= 8785 RMS= 0.67958E-01 Markov E=    -409.2150540     t=   745330.4
Qu     183967 E=     -399.8854005267 steps=  776 RMS= 0.84838E-03 Markov E=    -409.2150540     t=   745333.7
Qu     183968 E=     -409.2143496886 steps=  367 RMS= 0.84099E-03 Markov E=    -409.2150540     t=   745334.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  183969  did not converge
Qu     183969 E=   431517.6194577119 steps= 8230 RMS= 0.30356E-01 Markov E=    -409.2143497     t=   745381.0
WARNING - Quench  183970  did not converge
Qu     183970 E=   419320.9858716660 steps=10000 RMS= 0.38772E-01 Markov E=    -409.2143497     t=   745436.5
Qu     183971 E=     -400.0741385922 steps=  527 RMS= 0.95320E-03 Markov E=    -409.2143497     t=   745438.4
Qu     183972 E=     -400.4555756627 steps=  594 RMS= 0.83709E-03 Markov E=    -409.2143497     t=   745440.7
Qu     183973 E=     -409.5842870251 steps=  349 RMS= 0.95805E-03 Markov E=    -409.2143497     t=   745441.7
Qu     183974 E=     -406.2742405074 steps=  484 RMS= 0.69687E-03 Markov E=    -409.5842870     t=   745443.4
Qu     183975 E=     -399.9050019030 steps=  423 RMS= 0.86037E-03 Markov E=    -409.5842870     t=   745444.7
Qu     183976 E=     -400.8553432890 steps=  564 RMS= 0.94044E-03 Markov E=    -409.5842870     t=   745446.8
Qu     183977 E=     -409.5843136083 steps=  409 RMS= 0.75922E-03 Markov E=    -409.5842870     t=   745448.1
Qu     183978 E=     -383.7542228135 steps=  515 RMS= 0.92310E-03 Markov E=    -409.5843136     t=   745450.0
Qu     183979 E=     -406.2741797492 steps=  398 RMS= 0.99935E-03 Markov E=    -409.5843136     t=   745451.2
Qu     183980 E=     -383.4952867315 steps=  821 RMS= 0.90005E-03 Markov E=    -409.5843136     t=   745454.9
Qu     183981 E=     -402.5450791013 steps=  377 RMS= 0.95319E-03 Markov E=    -409.5843136     t=   745456.0
Qu     183982 E=     -398.9083422008 steps=  380 RMS= 0.86267E-03 Markov E=    -409.5843136     t=   745457.2
Qu     183983 E=     -406.2742024350 steps=  676 RMS= 0.97888E-03 Markov E=    -409.5843136     t=   745459.9
Qu     183984 E=     -401.2411236334 steps=  822 RMS= 0.80568E-03 Markov E=    -409.5843136     t=   745463.5
Qu     183985 E=     -397.6359577573 steps=  802 RMS= 0.65300E-03 Markov E=    -409.5843136     t=   745466.9
Qu     183986 E=     -402.1214387865 steps=  734 RMS= 0.94084E-03 Markov E=    -409.5843136     t=   745470.0
Qu     183987 E=     -405.7668519679 steps=  641 RMS= 0.99530E-03 Markov E=    -409.5843136     t=   745472.5
Qu     183988 E=     -396.7465934884 steps=  595 RMS= 0.74989E-03 Markov E=    -409.5843136     t=   745474.9
Qu     183989 E=     -395.8668647086 steps=  951 RMS= 0.98929E-03 Markov E=    -409.5843136     t=   745479.0
Qu     183990 E=     -405.7456284378 steps=  748 RMS= 0.56914E-03 Markov E=    -409.5843136     t=   745482.1
Qu     183991 E=     -402.2747469353 steps=  773 RMS= 0.56261E-03 Markov E=    -409.5843136     t=   745485.4
Qu     183992 E=     -401.7846977596 steps=  416 RMS= 0.87820E-03 Markov E=    -409.5843136     t=   745486.7
Qu     183993 E=     -409.5842920390 steps=  322 RMS= 0.91418E-03 Markov E=    -409.5843136     t=   745487.6
Qu     183994 E=     -400.7528251574 steps=  510 RMS= 0.86945E-03 Markov E=    -409.5842920     t=   745489.4
Qu     183995 E=     -406.3394961523 steps=  821 RMS= 0.86732E-03 Markov E=    -409.5842920     t=   745492.8
Qu     183996 E=     -401.7849867168 steps=  470 RMS= 0.96808E-03 Markov E=    -409.5842920     t=   745494.4
Qu     183997 E=     -394.8067957388 steps=  943 RMS= 0.99292E-03 Markov E=    -409.5842920     t=   745498.6
Qu     183998 E=     -406.2742354072 steps=  728 RMS= 0.77187E-03 Markov E=    -409.5842920     t=   745501.5
Qu     183999 E=     -409.0965544063 steps=  442 RMS= 0.64286E-03 Markov E=    -409.5842920     t=   745502.9
Qu     184000 E=     -406.9416146102 steps=  770 RMS= 0.91518E-03 Markov E=    -409.0965544     t=   745506.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     184001 E=     -403.3451784148 steps=  411 RMS= 0.87778E-03 Markov E=    -406.9416146     t=   745507.5
Qu     184002 E=     -406.8444474026 steps=  334 RMS= 0.94326E-03 Markov E=    -406.9416146     t=   745508.4
Qu     184003 E=     -400.8023099796 steps=  367 RMS= 0.95731E-03 Markov E=    -406.9416146     t=   745509.5
Qu     184004 E=     -403.3451846413 steps=  849 RMS= 0.63097E-03 Markov E=    -406.9416146     t=   745513.1
Qu     184005 E=     -404.1261514624 steps=  612 RMS= 0.96108E-03 Markov E=    -406.9416146     t=   745515.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184006  did not converge
Qu     184006 E=   974259.0411578434 steps= 4060 RMS= 0.11598E-01 Markov E=    -406.9416146     t=   745537.1
Qu     184007 E=     -407.3041839781 steps=  809 RMS= 0.70611E-03 Markov E=    -406.9416146     t=   745540.6
Qu     184008 E=     -390.7107034492 steps=  561 RMS= 0.91914E-03 Markov E=    -407.3041840     t=   745542.6
Qu     184009 E=     -403.8964299524 steps=  710 RMS= 0.93383E-03 Markov E=    -407.3041840     t=   745545.4
Qu     184010 E=     -403.8376034265 steps=  320 RMS= 0.71277E-03 Markov E=    -407.3041840     t=   745546.3
Qu     184011 E=     -401.2411296297 steps=  699 RMS= 0.59332E-03 Markov E=    -407.3041840     t=   745549.2
Qu     184012 E=     -403.8406760567 steps=  387 RMS= 0.99602E-03 Markov E=    -407.3041840     t=   745550.3
Qu     184013 E=     -407.3041680333 steps=  378 RMS= 0.86991E-03 Markov E=    -407.3041840     t=   745551.4
Qu     184014 E=     -395.8935228769 steps=  684 RMS= 0.81358E-03 Markov E=    -407.3041680     t=   745554.1
Qu     184015 E=     -398.0388212043 steps=  963 RMS= 0.95023E-03 Markov E=    -407.3041680     t=   745558.4
Qu     184016 E=     -407.3041767286 steps=  450 RMS= 0.91046E-03 Markov E=    -407.3041680     t=   745559.8
Qu     184017 E=     -403.8376174850 steps=  668 RMS= 0.86881E-03 Markov E=    -407.3041767     t=   745562.5
Qu     184018 E=     -404.4316275657 steps=  710 RMS= 0.95182E-03 Markov E=    -407.3041767     t=   745565.5
WARNING - Quench  184019  did not converge
Qu     184019 E=  1019783.1348609610 steps=10000 RMS= 0.30970     Markov E=    -407.3041767     t=   745621.7
Qu     184020 E=     -407.3041652834 steps=  457 RMS= 0.95668E-03 Markov E=    -407.3041767     t=   745623.2
Qu     184021 E=     -397.6126842627 steps=  480 RMS= 0.98520E-03 Markov E=    -407.3041653     t=   745624.8
Qu     184022 E=     -393.7170047096 steps=  460 RMS= 0.98175E-03 Markov E=    -407.3041653     t=   745626.3
Qu     184023 E=     -403.8376112910 steps=  957 RMS= 0.98451E-03 Markov E=    -407.3041653     t=   745630.5
Qu     184024 E=     -408.6529899253 steps=  409 RMS= 0.81813E-03 Markov E=    -407.3041653     t=   745631.8
Qu     184025 E=     -403.9995594410 steps=  908 RMS= 0.94867E-03 Markov E=    -408.6529899     t=   745635.7
Qu     184026 E=     -408.6529883175 steps=  387 RMS= 0.94544E-03 Markov E=    -408.6529899     t=   745636.9
Qu     184027 E=     -408.6529998565 steps=  893 RMS= 0.88622E-03 Markov E=    -408.6529883     t=   745640.7
Qu     184028 E=     -402.2077119057 steps=  362 RMS= 0.94853E-03 Markov E=    -408.6529999     t=   745641.8
Qu     184029 E=     -404.4316245915 steps=  747 RMS= 0.82454E-03 Markov E=    -408.6529999     t=   745644.8
Qu     184030 E=     -396.1770563391 steps=  508 RMS= 0.91655E-03 Markov E=    -408.6529999     t=   745646.6
WARNING - Quench  184031  did not converge
Qu     184031 E=  1007533.1998890090 steps=10000 RMS=  1.9634     Markov E=    -408.6529999     t=   745703.1
Qu     184032 E=     -402.5450854507 steps=  472 RMS= 0.75492E-03 Markov E=    -408.6529999     t=   745704.7
Qu     184033 E=     -409.0965525775 steps=  389 RMS= 0.91815E-03 Markov E=    -408.6529999     t=   745705.9
Qu     184034 E=     -389.4299091039 steps= 1226 RMS= 0.94357E-03 Markov E=    -409.0965526     t=   745711.3
Qu     184035 E=     -392.7773727102 steps=  502 RMS= 0.99680E-03 Markov E=    -409.0965526     t=   745713.0
Qu     184036 E=     -386.0213420504 steps=  728 RMS= 0.96327E-03 Markov E=    -409.0965526     t=   745716.0
Qu     184037 E=     -389.8219291852 steps=  759 RMS= 0.94339E-03 Markov E=    -409.0965526     t=   745719.2
Qu     184038 E=     -393.7242499706 steps=  489 RMS= 0.98389E-03 Markov E=    -409.0965526     t=   745720.9
Qu     184039 E=     -405.0675367003 steps=  933 RMS= 0.80686E-03 Markov E=    -409.0965526     t=   745725.1
Qu     184040 E=     -401.8376539108 steps=  397 RMS= 0.99802E-03 Markov E=    -409.0965526     t=   745726.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184041  did not converge
Qu     184041 E=   971344.5361440924 steps= 8679 RMS= 0.10797E-01 Markov E=    -409.0965526     t=   745775.8
Qu     184042 E=     -406.7520110660 steps=  347 RMS= 0.96173E-03 Markov E=    -409.0965526     t=   745776.8
Qu     184043 E=     -402.1532387568 steps=  411 RMS= 0.99885E-03 Markov E=    -409.0965526     t=   745778.1
Qu     184044 E=     -398.0479651192 steps=  391 RMS= 0.83528E-03 Markov E=    -409.0965526     t=   745779.2
Qu     184045 E=     -409.0965463405 steps=  371 RMS= 0.86025E-03 Markov E=    -409.0965526     t=   745780.3
Qu     184046 E=     -388.4938096664 steps=  676 RMS= 0.71299E-03 Markov E=    -409.0965463     t=   745783.1
Qu     184047 E=     -406.2742252610 steps=  394 RMS= 0.85042E-03 Markov E=    -409.0965463     t=   745784.3
Qu     184048 E=     -395.3034131627 steps=  667 RMS= 0.78113E-03 Markov E=    -409.0965463     t=   745787.0
Qu     184049 E=     -402.9272866733 steps=  640 RMS= 0.75042E-03 Markov E=    -409.0965463     t=   745789.7
Qu     184050 E=     -409.0965462877 steps=  295 RMS= 0.97122E-03 Markov E=    -409.0965463     t=   745790.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     184051 E=     -405.7668573929 steps=  625 RMS= 0.88226E-03 Markov E=    -409.0965463     t=   745792.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184052  did not converge
Qu     184052 E=  1027281.7902469540 steps= 6901 RMS= 0.16411E-01 Markov E=    -409.0965463     t=   745831.8
Qu     184053 E=     -391.0229228980 steps=  708 RMS= 0.74859E-03 Markov E=    -409.0965463     t=   745834.7
Qu     184054 E=     -397.0844734883 steps=  480 RMS= 0.93317E-03 Markov E=    -409.0965463     t=   745836.3
Qu     184055 E=     -409.5842955004 steps=  443 RMS= 0.91043E-03 Markov E=    -409.0965463     t=   745837.7
Qu     184056 E=     -396.9337941095 steps=  397 RMS= 0.67492E-03 Markov E=    -409.5842955     t=   745838.9
Qu     184057 E=     -406.8760010942 steps=  380 RMS= 0.92616E-03 Markov E=    -409.5842955     t=   745840.0
Qu     184058 E=     -406.2742259951 steps=  490 RMS= 0.93545E-03 Markov E=    -409.5842955     t=   745841.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184059  did not converge
Qu     184059 E=   971347.0485121681 steps= 9827 RMS= 0.81065E-01 Markov E=    -409.5842955     t=   745897.3
Qu     184060 E=     -388.0818212910 steps=  720 RMS= 0.95735E-03 Markov E=    -409.5842955     t=   745900.3
Qu     184061 E=     -401.4445424134 steps=  699 RMS= 0.95548E-03 Markov E=    -409.5842955     t=   745903.0
Qu     184062 E=     -397.6040205387 steps=  499 RMS= 0.95689E-03 Markov E=    -409.5842955     t=   745904.8
Qu     184063 E=     -395.9076302089 steps=  655 RMS= 0.96531E-03 Markov E=    -409.5842955     t=   745907.3
Qu     184064 E=     -406.2742161944 steps=  406 RMS= 0.92358E-03 Markov E=    -409.5842955     t=   745908.6
Qu     184065 E=     -406.2740950052 steps=  396 RMS= 0.89685E-03 Markov E=    -409.5842955     t=   745909.8
Qu     184066 E=     -406.2742275141 steps=  674 RMS= 0.99761E-03 Markov E=    -409.5842955     t=   745912.6
Qu     184067 E=     -406.2742436618 steps=  517 RMS= 0.71451E-03 Markov E=    -409.5842955     t=   745914.5
Qu     184068 E=     -409.2037538609 steps=  357 RMS= 0.99657E-03 Markov E=    -409.5842955     t=   745915.5
Qu     184069 E=     -393.6916249541 steps=  800 RMS= 0.80203E-03 Markov E=    -409.2037539     t=   745919.1
Qu     184070 E=     -404.8502042896 steps=  410 RMS= 0.98291E-03 Markov E=    -409.2037539     t=   745920.3
Qu     184071 E=     -395.9935665012 steps=  651 RMS= 0.77989E-03 Markov E=    -409.2037539     t=   745923.0
Qu     184072 E=     -405.4416816643 steps=  810 RMS= 0.96979E-03 Markov E=    -409.2037539     t=   745926.6
Qu     184073 E=     -405.4460201458 steps=  820 RMS= 0.80351E-03 Markov E=    -405.4416817     t=   745930.1
Qu     184074 E=     -405.4416776364 steps=  501 RMS= 0.80803E-03 Markov E=    -405.4460201     t=   745931.9
Qu     184075 E=     -400.0268378508 steps=  842 RMS= 0.66495E-03 Markov E=    -405.4416776     t=   745935.5
Qu     184076 E=     -400.0726173501 steps=  476 RMS= 0.97167E-03 Markov E=    -405.4416776     t=   745937.2
Qu     184077 E=     -405.4416723874 steps=  763 RMS= 0.99199E-03 Markov E=    -405.4416776     t=   745940.4
Qu     184078 E=     -387.7948815631 steps=  654 RMS= 0.71785E-03 Markov E=    -405.4416724     t=   745943.0
Qu     184079 E=     -401.4481240443 steps=  372 RMS= 0.74690E-03 Markov E=    -405.4416724     t=   745944.1
Qu     184080 E=     -399.3258276807 steps=  444 RMS= 0.83259E-03 Markov E=    -405.4416724     t=   745945.6
Qu     184081 E=     -405.4416541213 steps=  413 RMS= 0.89028E-03 Markov E=    -405.4416724     t=   745946.9
Qu     184082 E=     -409.2321719739 steps=  951 RMS= 0.77431E-03 Markov E=    -405.4416541     t=   745951.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184083  did not converge
Qu     184083 E=  1644859.5372275210 steps= 6170 RMS= 0.73099E-01 Markov E=    -409.2321720     t=   745982.7
Qu     184084 E=     -402.7933695853 steps=  403 RMS= 0.98753E-03 Markov E=    -409.2321720     t=   745983.9
Qu     184085 E=     -406.5190124736 steps=  328 RMS= 0.97685E-03 Markov E=    -409.2321720     t=   745984.7
Qu     184086 E=     -398.2644325930 steps=  734 RMS= 0.88542E-03 Markov E=    -409.2321720     t=   745987.2
Qu     184087 E=     -401.3928330525 steps=  594 RMS= 0.96526E-03 Markov E=    -409.2321720     t=   745989.1
Qu     184088 E=     2105.3078872158 steps=  925 RMS= 0.96427E-03 Markov E=    -409.2321720     t=   745992.4
Qu     184089 E=     -409.2151528207 steps=  520 RMS= 0.74420E-03 Markov E=    -409.2321720     t=   745994.0
Qu     184090 E=     -409.2151528118 steps=  475 RMS= 0.99974E-03 Markov E=    -409.2151528     t=   745995.4
Qu     184091 E=     -400.7284333248 steps=  409 RMS= 0.89935E-03 Markov E=    -409.2151528     t=   745996.5
Qu     184092 E=     -409.2151463714 steps=  309 RMS= 0.90890E-03 Markov E=    -409.2151528     t=   745997.3
Qu     184093 E=     -409.2151438711 steps=  506 RMS= 0.98581E-03 Markov E=    -409.2151464     t=   745998.9
Qu     184094 E=     -393.2616543431 steps=  821 RMS= 0.64156E-03 Markov E=    -409.2151439     t=   746001.7
WARNING - Quench  184095  did not converge
Qu     184095 E=  1019783.8301014240 steps=10000 RMS= 0.84822     Markov E=    -409.2151439     t=   746046.8
Qu     184096 E=     -407.3740185190 steps=  329 RMS= 0.94832E-03 Markov E=    -409.2151439     t=   746047.7
Qu     184097 E=     -402.6609821182 steps=  383 RMS= 0.92446E-03 Markov E=    -409.2151439     t=   746048.7
Qu     184098 E=     -409.2151165445 steps=  340 RMS= 0.95373E-03 Markov E=    -409.2151439     t=   746049.6
Qu     184099 E=     -409.2151505205 steps=  493 RMS= 0.94012E-03 Markov E=    -409.2151165     t=   746051.1
Qu     184100 E=     -409.2151546634 steps=  369 RMS= 0.80861E-03 Markov E=    -409.2151505     t=   746052.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     184101 E=     -402.6087384946 steps=  414 RMS= 0.72235E-03 Markov E=    -409.2151547     t=   746053.3
Qu     184102 E=     -391.1752326323 steps=  776 RMS= 0.95226E-03 Markov E=    -409.2151547     t=   746056.1
Qu     184103 E=     -409.2151499488 steps=  473 RMS= 0.97699E-03 Markov E=    -409.2151547     t=   746057.5
Qu     184104 E=     -409.2151400082 steps=  469 RMS= 0.96026E-03 Markov E=    -409.2151499     t=   746058.9
Qu     184105 E=     -393.4038050132 steps=  568 RMS= 0.78181E-03 Markov E=    -409.2151400     t=   746060.7
Qu     184106 E=     -405.0039601412 steps=  427 RMS= 0.74178E-03 Markov E=    -409.2151400     t=   746061.9
Qu     184107 E=     -399.5394110321 steps=  659 RMS= 0.98542E-03 Markov E=    -409.2151400     t=   746064.1
Qu     184108 E=     -405.4416535075 steps=  455 RMS= 0.72201E-03 Markov E=    -409.2151400     t=   746065.4
Qu     184109 E=     -409.2151465857 steps=  313 RMS= 0.85907E-03 Markov E=    -409.2151400     t=   746066.2
Qu     184110 E=     -398.7088928945 steps=  702 RMS= 0.97940E-03 Markov E=    -409.2151466     t=   746068.6
WARNING - Quench  184111  did not converge
Qu     184111 E=   971438.3522767398 steps=10000 RMS=  1.8826     Markov E=    -409.2151466     t=   746113.4
Qu     184112 E=     -393.7206188460 steps=  911 RMS= 0.87078E-03 Markov E=    -409.2151466     t=   746116.7
Qu     184113 E=     -398.2969834139 steps=  510 RMS= 0.72767E-03 Markov E=    -409.2151466     t=   746118.2
Qu     184114 E=     -408.7001645607 steps=  729 RMS= 0.70568E-03 Markov E=    -409.2151466     t=   746120.8
Qu     184115 E=     -405.0039641066 steps=  451 RMS= 0.75215E-03 Markov E=    -409.2151466     t=   746122.2
Qu     184116 E=     -409.2151533081 steps=  345 RMS= 0.80424E-03 Markov E=    -409.2151466     t=   746123.1
Qu     184117 E=     -399.9280538061 steps=  639 RMS= 0.69806E-03 Markov E=    -409.2151533     t=   746125.3
Qu     184118 E=     -399.4127985233 steps=  670 RMS= 0.85617E-03 Markov E=    -409.2151533     t=   746127.6
WARNING - Quench  184119  did not converge
Qu     184119 E=  1011017.6004464980 steps=10000 RMS=  1.1584     Markov E=    -409.2151533     t=   746173.6
Qu     184120 E=     -400.3602438243 steps=  383 RMS= 0.93687E-03 Markov E=    -409.2151533     t=   746174.6
Qu     184121 E=     -406.2700848679 steps=  382 RMS= 0.95818E-03 Markov E=    -409.2151533     t=   746175.6
Qu     184122 E=     -409.2151587506 steps=  466 RMS= 0.92389E-03 Markov E=    -409.2151533     t=   746177.0
Qu     184123 E=     -409.2151406565 steps=  347 RMS= 0.96291E-03 Markov E=    -409.2151588     t=   746177.9
Qu     184124 E=     -410.0937551975 steps=  368 RMS= 0.93479E-03 Markov E=    -409.2151407     t=   746178.9
Qu     184125 E=     -407.9361265889 steps=  303 RMS= 0.85719E-03 Markov E=    -410.0937552     t=   746179.7
Qu     184126 E=     -408.3875403103 steps=  505 RMS= 0.95591E-03 Markov E=    -407.9361266     t=   746181.3
Qu     184127 E=     -397.1587350507 steps=  845 RMS= 0.91516E-03 Markov E=    -408.3875403     t=   746184.3
Qu     184128 E=     -403.3986731687 steps=  448 RMS= 0.99234E-03 Markov E=    -408.3875403     t=   746185.6
Qu     184129 E=     -404.7520325187 steps=  439 RMS= 0.92912E-03 Markov E=    -408.3875403     t=   746186.9
Qu     184130 E=     -401.0945132710 steps=  523 RMS= 0.83476E-03 Markov E=    -408.3875403     t=   746188.6
Qu     184131 E=     -400.5296716704 steps=  384 RMS= 0.93907E-03 Markov E=    -408.3875403     t=   746189.6
Qu     184132 E=     -408.3884494122 steps=  764 RMS= 0.65049E-03 Markov E=    -408.3875403     t=   746192.3
Qu     184133 E=     -408.3875270379 steps=  321 RMS= 0.89189E-03 Markov E=    -408.3884494     t=   746193.2
Qu     184134 E=     -404.5535008723 steps=  543 RMS= 0.82560E-03 Markov E=    -408.3875270     t=   746194.9
Qu     184135 E=     -408.3875293413 steps=  339 RMS= 0.92443E-03 Markov E=    -408.3875270     t=   746195.8
Qu     184136 E=     -397.4803603950 steps=  801 RMS= 0.80784E-03 Markov E=    -408.3875293     t=   746198.6
Qu     184137 E=     -387.8645653097 steps=  710 RMS= 0.78962E-03 Markov E=    -408.3875293     t=   746201.1
Qu     184138 E=     -404.5534960999 steps=  647 RMS= 0.74285E-03 Markov E=    -408.3875293     t=   746203.3
Qu     184139 E=     -396.4684294487 steps=  949 RMS= 0.84429E-03 Markov E=    -408.3875293     t=   746206.8
Qu     184140 E=     -405.5892663641 steps=  353 RMS= 0.96496E-03 Markov E=    -408.3875293     t=   746207.7
Qu     184141 E=     -409.0965786451 steps=  594 RMS= 0.99880E-03 Markov E=    -408.3875293     t=   746209.7
Qu     184142 E=     -383.3176858890 steps=  857 RMS= 0.80685E-03 Markov E=    -409.0965786     t=   746212.8
Qu     184143 E=     -405.7668432858 steps=  710 RMS= 0.90422E-03 Markov E=    -409.0965786     t=   746215.3
Qu     184144 E=     -389.4685040045 steps=  810 RMS= 0.98809E-03 Markov E=    -409.0965786     t=   746218.2
Qu     184145 E=     -405.7671466671 steps=  814 RMS= 0.71244E-03 Markov E=    -409.0965786     t=   746221.1
Qu     184146 E=     -405.7668528723 steps=  432 RMS= 0.79814E-03 Markov E=    -409.0965786     t=   746222.4
WARNING - Quench  184147  did not converge
Qu     184147 E=  1011017.3132756240 steps=10000 RMS= 0.99711     Markov E=    -409.0965786     t=   746267.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184148  did not converge
Qu     184148 E=   418582.6242023539 steps= 6643 RMS= 0.35279E-02 Markov E=    -409.0965786     t=   746298.0
Qu     184149 E=     -405.7668242551 steps=  407 RMS= 0.88730E-03 Markov E=    -409.0965786     t=   746299.1
Qu     184150 E=     -405.7668162594 steps=  353 RMS= 0.80308E-03 Markov E=    -409.0965786     t=   746300.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     184151 E=     -405.7667654132 steps=  611 RMS= 0.89882E-03 Markov E=    -409.0965786     t=   746302.1
WARNING - Quench  184152  did not converge
Qu     184152 E=   419320.3581680260 steps=10000 RMS= 0.27674     Markov E=    -409.0965786     t=   746346.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184153  did not converge
Qu     184153 E=   426669.4670854296 steps= 7568 RMS= 0.36956E-02 Markov E=    -409.0965786     t=   746380.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184154  did not converge
Qu     184154 E=     -399.6731993629 steps=  993 RMS= 0.10151     Markov E=    -409.0965786     t=   746384.4
Qu     184155 E=     -405.7685331837 steps=  709 RMS= 0.90181E-03 Markov E=    -409.0965786     t=   746386.9
Qu     184156 E=     -398.0479698496 steps=  412 RMS= 0.99206E-03 Markov E=    -405.7685332     t=   746388.0
Qu     184157 E=     -409.0965315003 steps=  397 RMS= 0.97841E-03 Markov E=    -405.7685332     t=   746389.1
Qu     184158 E=     -405.7668562749 steps=  693 RMS= 0.76473E-03 Markov E=    -409.0965315     t=   746391.5
Qu     184159 E=     -405.7668646567 steps=  662 RMS= 0.61832E-03 Markov E=    -409.0965315     t=   746393.7
Qu     184160 E=     -405.7668375296 steps=  379 RMS= 0.95357E-03 Markov E=    -405.7668647     t=   746394.8
Qu     184161 E=     -405.7668609079 steps=  462 RMS= 0.54086E-03 Markov E=    -405.7668375     t=   746396.1
Qu     184162 E=     -406.2742197735 steps=  652 RMS= 0.86547E-03 Markov E=    -405.7668609     t=   746398.3
Qu     184163 E=     -406.2742317701 steps=  464 RMS= 0.90643E-03 Markov E=    -406.2742198     t=   746399.7
Qu     184164 E=     -396.4319870601 steps=  622 RMS= 0.99849E-03 Markov E=    -406.2742318     t=   746401.7
Qu     184165 E=     -406.2742181424 steps=  615 RMS= 0.90439E-03 Markov E=    -406.2742318     t=   746403.7
Qu     184166 E=     -409.5842917084 steps=  317 RMS= 0.78852E-03 Markov E=    -406.2742181     t=   746404.5
Qu     184167 E=     -385.5684748801 steps=  519 RMS= 0.84246E-03 Markov E=    -409.5842917     t=   746406.1
Qu     184168 E=     -406.3292214643 steps=  843 RMS= 0.91498E-03 Markov E=    -409.5842917     t=   746409.1
Qu     184169 E=     -402.5450891620 steps=  384 RMS= 0.80705E-03 Markov E=    -409.5842917     t=   746410.1
Qu     184170 E=     -392.1343917646 steps=  726 RMS= 0.89795E-03 Markov E=    -409.5842917     t=   746412.6
Qu     184171 E=     -396.5018281417 steps=  598 RMS= 0.99112E-03 Markov E=    -409.5842917     t=   746414.5
Qu     184172 E=     -409.5842770214 steps=  285 RMS= 0.72576E-03 Markov E=    -409.5842917     t=   746415.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184173  did not converge
Qu     184173 E=   418583.3770705956 steps= 5979 RMS= 0.38825E-01 Markov E=    -409.5842770     t=   746442.9
Qu     184174 E=     -406.8759810103 steps=  390 RMS= 0.96732E-03 Markov E=    -409.5842770     t=   746444.0
Qu     184175 E=     -409.5842816051 steps=  304 RMS= 0.92414E-03 Markov E=    -409.5842770     t=   746444.8
Qu     184176 E=     -402.1301157800 steps=  505 RMS= 0.74009E-03 Markov E=    -409.5842816     t=   746446.3
Qu     184177 E=     -400.6761660789 steps=  404 RMS= 0.97827E-03 Markov E=    -409.5842816     t=   746447.4
Qu     184178 E=     -406.2741824859 steps=  669 RMS= 0.89803E-03 Markov E=    -409.5842816     t=   746449.7
Qu     184179 E=     -407.2723534217 steps=  391 RMS= 0.96611E-03 Markov E=    -409.5842816     t=   746450.8
Qu     184180 E=     -391.5361604765 steps=  773 RMS= 0.92282E-03 Markov E=    -409.5842816     t=   746453.5
Qu     184181 E=     -406.2742222078 steps=  457 RMS= 0.82496E-03 Markov E=    -409.5842816     t=   746454.9
Qu     184182 E=     -406.2742181520 steps=  511 RMS= 0.99055E-03 Markov E=    -409.5842816     t=   746456.5
Qu     184183 E=     -408.9949308440 steps=  376 RMS= 0.99799E-03 Markov E=    -409.5842816     t=   746457.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184184  did not converge
Qu     184184 E=   414167.5480732481 steps= 5151 RMS= 0.21111E-01 Markov E=    -408.9949308     t=   746480.6
Qu     184185 E=     -403.1595747734 steps=  371 RMS= 0.81063E-03 Markov E=    -408.9949308     t=   746481.5
Qu     184186 E=     -408.9949299373 steps=  403 RMS= 0.99169E-03 Markov E=    -408.9949308     t=   746482.7
Qu     184187 E=     -405.2327706331 steps=  726 RMS= 0.74200E-03 Markov E=    -408.9949299     t=   746485.2
Qu     184188 E=     -405.2318635857 steps=  659 RMS= 0.93514E-03 Markov E=    -405.2327706     t=   746487.4
Qu     184189 E=     -405.2318515171 steps=  704 RMS= 0.76128E-03 Markov E=    -405.2318636     t=   746489.9
Qu     184190 E=     -405.2318514886 steps=  529 RMS= 0.87961E-03 Markov E=    -405.2318515     t=   746491.5
Qu     184191 E=     -403.1595723388 steps=  607 RMS= 0.97781E-03 Markov E=    -405.2318515     t=   746493.5
Qu     184192 E=     -405.2318508011 steps=  686 RMS= 0.68918E-03 Markov E=    -405.2318515     t=   746495.8
Qu     184193 E=     -405.2318200645 steps=  453 RMS= 0.89283E-03 Markov E=    -405.2318508     t=   746497.2
Qu     184194 E=     -408.9949427470 steps=  627 RMS= 0.75895E-03 Markov E=    -405.2318201     t=   746499.3
Qu     184195 E=     -392.9908835771 steps=  721 RMS= 0.83926E-03 Markov E=    -408.9949427     t=   746501.7
Qu     184196 E=     -395.1443806182 steps=  603 RMS= 0.95069E-03 Markov E=    -408.9949427     t=   746503.7
Qu     184197 E=     -409.4868465768 steps=  743 RMS= 0.82032E-03 Markov E=    -408.9949427     t=   746506.3
Qu     184198 E=     -405.7449526698 steps=  416 RMS= 0.97659E-03 Markov E=    -409.4868466     t=   746507.5
Qu     184199 E=     -403.7715893883 steps=  492 RMS= 0.85712E-03 Markov E=    -409.4868466     t=   746508.9
Qu     184200 E=     -403.1595824748 steps=  529 RMS= 0.84170E-03 Markov E=    -409.4868466     t=   746510.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     184201 E=     -397.5770614891 steps=  378 RMS= 0.85471E-03 Markov E=    -409.4868466     t=   746511.6
Qu     184202 E=     -405.7450004062 steps=  558 RMS= 0.99577E-03 Markov E=    -409.4868466     t=   746513.4
Qu     184203 E=     -409.8396426756 steps=  723 RMS= 0.94840E-03 Markov E=    -405.7450004     t=   746515.9
Qu     184204 E=     -405.7449777918 steps=  673 RMS= 0.92903E-03 Markov E=    -409.8396427     t=   746518.2
Qu     184205 E=     -401.0730234094 steps=  931 RMS= 0.76283E-03 Markov E=    -409.8396427     t=   746521.6
Qu     184206 E=     -407.0198973627 steps=  331 RMS= 0.73550E-03 Markov E=    -409.8396427     t=   746522.4
Qu     184207 E=     -398.1124383552 steps=  414 RMS= 0.98215E-03 Markov E=    -409.8396427     t=   746523.5
Qu     184208 E=     -405.2318288284 steps=  449 RMS= 0.99377E-03 Markov E=    -409.8396427     t=   746524.8
Qu     184209 E=     -408.9949358906 steps=  368 RMS= 0.95977E-03 Markov E=    -409.8396427     t=   746525.8
Qu     184210 E=     -400.6997252823 steps=  706 RMS= 0.75803E-03 Markov E=    -409.8396427     t=   746528.2
Qu     184211 E=     -405.5817727556 steps=  371 RMS= 0.97250E-03 Markov E=    -409.8396427     t=   746529.2
Qu     184212 E=     -405.7448909677 steps=  358 RMS= 0.92745E-03 Markov E=    -409.8396427     t=   746530.2
Qu     184213 E=     -397.1941317040 steps=  623 RMS= 0.77890E-03 Markov E=    -409.8396427     t=   746532.2
Qu     184214 E=     -405.7449812307 steps=  583 RMS= 0.65287E-03 Markov E=    -409.8396427     t=   746534.1
Qu     184215 E=     -399.9428969452 steps=  760 RMS= 0.96379E-03 Markov E=    -409.8396427     t=   746536.6
Qu     184216 E=     -401.7846968124 steps=  661 RMS= 0.86361E-03 Markov E=    -409.8396427     t=   746538.8
Qu     184217 E=     -405.7449964778 steps=  623 RMS= 0.97191E-03 Markov E=    -409.8396427     t=   746540.9
Qu     184218 E=     -409.4868259382 steps=  322 RMS= 0.96828E-03 Markov E=    -405.7449965     t=   746541.8
Qu     184219 E=     -409.4868290124 steps=  413 RMS= 0.96780E-03 Markov E=    -409.4868259     t=   746542.9
Qu     184220 E=     -398.7394887398 steps=  373 RMS= 0.94981E-03 Markov E=    -409.4868290     t=   746543.9
Qu     184221 E=     -409.0965608015 steps=  489 RMS= 0.97810E-03 Markov E=    -409.4868290     t=   746545.4
Qu     184222 E=     -409.4868261533 steps=  526 RMS= 0.87516E-03 Markov E=    -409.4868290     t=   746547.1
Qu     184223 E=     -403.5885864102 steps=  712 RMS= 0.98774E-03 Markov E=    -409.4868262     t=   746549.5
Qu     184224 E=     -395.9212640088 steps=  720 RMS= 0.88549E-03 Markov E=    -409.4868262     t=   746551.9
Qu     184225 E=     -409.4868317512 steps=  337 RMS= 0.75044E-03 Markov E=    -409.4868262     t=   746552.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184226  did not converge
Qu     184226 E=   418582.6534781634 steps= 6468 RMS= 0.42598E-02 Markov E=    -409.4868318     t=   746582.8
Qu     184227 E=     -405.2318346512 steps=  804 RMS= 0.93018E-03 Markov E=    -409.4868318     t=   746585.7
Qu     184228 E=     -409.4868180231 steps=  370 RMS= 0.96271E-03 Markov E=    -409.4868318     t=   746586.7
Qu     184229 E=     -405.7776687185 steps=  851 RMS= 0.76730E-03 Markov E=    -409.4868180     t=   746589.8
Qu     184230 E=     -405.7449941561 steps=  575 RMS= 0.94904E-03 Markov E=    -409.4868180     t=   746591.6
Qu     184231 E=     -395.0777224471 steps=  742 RMS= 0.95755E-03 Markov E=    -409.4868180     t=   746594.2
Qu     184232 E=     -405.7449638805 steps=  657 RMS= 0.94320E-03 Markov E=    -409.4868180     t=   746596.4
Qu     184233 E=     -401.7847075032 steps=  613 RMS= 0.99413E-03 Markov E=    -409.4868180     t=   746598.4
Qu     184234 E=     -408.9949307254 steps=  459 RMS= 0.96716E-03 Markov E=    -409.4868180     t=   746599.8
Qu     184235 E=     -397.7589687521 steps=  386 RMS= 0.85584E-03 Markov E=    -408.9949307     t=   746600.8
Qu     184236 E=     -408.9949105944 steps=  326 RMS= 0.86363E-03 Markov E=    -408.9949307     t=   746601.6
Qu     184237 E=     -405.2318482479 steps=  696 RMS= 0.98045E-03 Markov E=    -408.9949106     t=   746604.0
Qu     184238 E=     -405.7449774347 steps=  690 RMS= 0.79636E-03 Markov E=    -408.9949106     t=   746606.4
Qu     184239 E=     -398.3081679395 steps=  692 RMS= 0.91044E-03 Markov E=    -408.9949106     t=   746608.8
Qu     184240 E=     -405.2318415670 steps=  465 RMS= 0.96983E-03 Markov E=    -408.9949106     t=   746610.2
Qu     184241 E=     -405.2318616826 steps=  483 RMS= 0.99293E-03 Markov E=    -408.9949106     t=   746611.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184242  did not converge
Qu     184242 E=     -401.0687399681 steps=  990 RMS= 0.19767E-02 Markov E=    -408.9949106     t=   746615.4
Qu     184243 E=     -408.9949478813 steps=  468 RMS= 0.67445E-03 Markov E=    -408.9949106     t=   746616.8
Qu     184244 E=     -400.7372444204 steps=  392 RMS= 0.95759E-03 Markov E=    -408.9949479     t=   746617.9
Qu     184245 E=     -405.2318531294 steps=  600 RMS= 0.84561E-03 Markov E=    -408.9949479     t=   746619.9
Qu     184246 E=     -387.8617673676 steps=  945 RMS= 0.87164E-03 Markov E=    -408.9949479     t=   746623.3
Qu     184247 E=     -408.9948847670 steps=  381 RMS= 0.99804E-03 Markov E=    -408.9949479     t=   746624.4
Qu     184248 E=     -406.6837612396 steps=  570 RMS= 0.96287E-03 Markov E=    -408.9948848     t=   746626.3
Qu     184249 E=     -408.9949428776 steps=  433 RMS= 0.90698E-03 Markov E=    -408.9948848     t=   746627.5
Qu     184250 E=     -405.3563191491 steps=  950 RMS= 0.82079E-03 Markov E=    -408.9949429     t=   746631.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     184251 E=     -405.7449974057 steps=  470 RMS= 0.84307E-03 Markov E=    -408.9949429     t=   746632.4
Qu     184252 E=     -409.0965667834 steps=  434 RMS= 0.88180E-03 Markov E=    -408.9949429     t=   746633.6
Qu     184253 E=     -405.7668370065 steps=  460 RMS= 0.77547E-03 Markov E=    -409.0965668     t=   746634.9
Qu     184254 E=     -406.3290643602 steps=  705 RMS= 0.97040E-03 Markov E=    -405.7668370     t=   746637.4
Qu     184255 E=     -406.2741656383 steps=  447 RMS= 0.97397E-03 Markov E=    -406.3290644     t=   746638.6
Qu     184256 E=     -402.7031070612 steps=  615 RMS= 0.91791E-03 Markov E=    -406.2741656     t=   746640.7
Qu     184257 E=     -406.2742347718 steps=  466 RMS= 0.99581E-03 Markov E=    -406.2741656     t=   746642.1
Qu     184258 E=     -395.5200016964 steps=  493 RMS= 0.96041E-03 Markov E=    -406.2742348     t=   746643.6
Qu     184259 E=     -405.7668488095 steps=  533 RMS= 0.82415E-03 Markov E=    -406.2742348     t=   746645.3
Qu     184260 E=     -402.1532173424 steps=  587 RMS= 0.95288E-03 Markov E=    -405.7668488     t=   746647.2
Qu     184261 E=     -409.0965742575 steps=  454 RMS= 0.87458E-03 Markov E=    -405.7668488     t=   746648.5
Qu     184262 E=     -405.7667645846 steps=  748 RMS= 0.99777E-03 Markov E=    -409.0965743     t=   746651.2
Qu     184263 E=     -408.9949239354 steps=  426 RMS= 0.87390E-03 Markov E=    -409.0965743     t=   746652.4
Qu     184264 E=     -405.2318569578 steps=  682 RMS= 0.97087E-03 Markov E=    -408.9949239     t=   746654.7
Qu     184265 E=     -405.2318211185 steps=  507 RMS= 0.97014E-03 Markov E=    -408.9949239     t=   746656.3
Qu     184266 E=     -405.2318449864 steps=  462 RMS= 0.87668E-03 Markov E=    -408.9949239     t=   746657.7
Qu     184267 E=     -405.2318309772 steps=  377 RMS= 0.83092E-03 Markov E=    -408.9949239     t=   746658.7
Qu     184268 E=     -393.4457730718 steps=  825 RMS= 0.94534E-03 Markov E=    -408.9949239     t=   746661.6
Qu     184269 E=     -403.1595693150 steps=  468 RMS= 0.86848E-03 Markov E=    -408.9949239     t=   746662.9
Qu     184270 E=     -404.3560238511 steps=  448 RMS= 0.77735E-03 Markov E=    -408.9949239     t=   746664.2
WARNING - Quench  184271  did not converge
Qu     184271 E= 13492404.8506429300 steps=10000 RMS=  24.572     Markov E=    -408.9949239     t=   746711.0
Qu     184272 E=     -402.1963572676 steps=  476 RMS= 0.96404E-03 Markov E=    -408.9949239     t=   746712.4
Qu     184273 E=     -400.5255165050 steps=  900 RMS= 0.74386E-03 Markov E=    -408.9949239     t=   746715.7
Qu     184274 E=     -403.0439941105 steps=  432 RMS= 0.93990E-03 Markov E=    -408.9949239     t=   746716.9
Qu     184275 E=     -387.1464487675 steps=  516 RMS= 0.98009E-03 Markov E=    -408.9949239     t=   746718.5
Qu     184276 E=     -405.2318336606 steps=  426 RMS= 0.93470E-03 Markov E=    -408.9949239     t=   746719.7
Qu     184277 E=     -401.4322138261 steps=  546 RMS= 0.98955E-03 Markov E=    -408.9949239     t=   746721.4
Qu     184278 E=     -402.9272725355 steps=  505 RMS= 0.91786E-03 Markov E=    -408.9949239     t=   746723.0
Qu     184279 E=     -405.1038186839 steps=  365 RMS= 0.79847E-03 Markov E=    -408.9949239     t=   746723.9
Qu     184280 E=     -401.2564309771 steps= 1134 RMS= 0.97252E-03 Markov E=    -408.9949239     t=   746728.3
Qu     184281 E=     -402.9272746847 steps=  400 RMS= 0.95632E-03 Markov E=    -408.9949239     t=   746729.4
Qu     184282 E=     -408.9949366198 steps=  430 RMS= 0.83102E-03 Markov E=    -408.9949239     t=   746730.6
Qu     184283 E=     -401.7838530068 steps=  380 RMS= 0.88529E-03 Markov E=    -408.9949366     t=   746731.6
Qu     184284 E=     -409.4868338583 steps=  680 RMS= 0.86343E-03 Markov E=    -408.9949366     t=   746734.0
Qu     184285 E=     -409.4868361299 steps=  383 RMS= 0.81878E-03 Markov E=    -409.4868339     t=   746735.0
Qu     184286 E=     -401.0682007930 steps=  936 RMS= 0.73839E-03 Markov E=    -409.4868361     t=   746738.5
Qu     184287 E=     -409.4868217741 steps=  336 RMS= 0.82973E-03 Markov E=    -409.4868361     t=   746739.3
Qu     184288 E=     -399.5166115820 steps=  839 RMS= 0.97041E-03 Markov E=    -409.4868218     t=   746742.4
Qu     184289 E=     -394.5403802931 steps=  705 RMS= 0.76418E-03 Markov E=    -409.4868218     t=   746744.9
Qu     184290 E=     -403.1595243289 steps=  409 RMS= 0.92412E-03 Markov E=    -409.4868218     t=   746746.0
Qu     184291 E=     -401.0682030933 steps=  726 RMS= 0.77710E-03 Markov E=    -409.4868218     t=   746748.6
Qu     184292 E=     -409.4868069385 steps=  314 RMS= 0.99546E-03 Markov E=    -409.4868218     t=   746749.4
Qu     184293 E=     -403.4754219445 steps=  436 RMS= 0.97798E-03 Markov E=    -409.4868069     t=   746750.6
Qu     184294 E=     -394.4915309224 steps=  522 RMS= 0.79765E-03 Markov E=    -409.4868069     t=   746752.2
Qu     184295 E=     -405.7450037480 steps=  683 RMS= 0.80975E-03 Markov E=    -409.4868069     t=   746754.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184296  did not converge
Qu     184296 E=   415045.8594396859 steps= 7918 RMS= 0.13573E-01 Markov E=    -409.4868069     t=   746790.6
Qu     184297 E=     -405.7449916425 steps=  548 RMS= 0.98133E-03 Markov E=    -409.4868069     t=   746792.3
Qu     184298 E=     -409.4868363318 steps=  432 RMS= 0.92373E-03 Markov E=    -409.4868069     t=   746793.6
Qu     184299 E=     -409.4868136707 steps=  413 RMS= 0.85828E-03 Markov E=    -409.4868363     t=   746794.7
Qu     184300 E=     -409.4868316806 steps=  383 RMS= 0.90591E-03 Markov E=    -409.4868137     t=   746795.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     184301 E=     -402.9272985506 steps=  875 RMS= 0.69274E-03 Markov E=    -409.4868317     t=   746799.1
Qu     184302 E=     -403.5850689467 steps=  463 RMS= 0.97355E-03 Markov E=    -409.4868317     t=   746800.5
Qu     184303 E=     -409.4868354583 steps=  616 RMS= 0.85530E-03 Markov E=    -409.4868317     t=   746802.5
Qu     184304 E=     -409.4868241410 steps=  596 RMS= 0.93570E-03 Markov E=    -409.4868355     t=   746804.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184305  did not converge
Qu     184305 E=     -405.8366196348 steps=  987 RMS= 0.22130E-01 Markov E=    -409.4868241     t=   746808.2
Qu     184306 E=     -405.7449751752 steps=  477 RMS= 0.65207E-03 Markov E=    -409.4868241     t=   746809.6
Qu     184307 E=     -408.9949426157 steps=  440 RMS= 0.78135E-03 Markov E=    -405.7449752     t=   746810.9
Qu     184308 E=     -405.2318547417 steps=  700 RMS= 0.79486E-03 Markov E=    -408.9949426     t=   746813.3
Qu     184309 E=     -405.2318118851 steps=  415 RMS= 0.93082E-03 Markov E=    -408.9949426     t=   746814.5
Qu     184310 E=     -405.2318407551 steps=  500 RMS= 0.99906E-03 Markov E=    -408.9949426     t=   746816.0
Qu     184311 E=     -402.9272743179 steps=  631 RMS= 0.97664E-03 Markov E=    -408.9949426     t=   746818.2
Qu     184312 E=     -389.5593327347 steps=  494 RMS= 0.99152E-03 Markov E=    -408.9949426     t=   746819.7
Qu     184313 E=     -408.9949419195 steps=  349 RMS= 0.87987E-03 Markov E=    -408.9949426     t=   746820.6
WARNING - Quench  184314  did not converge
Qu     184314 E=  1011017.5738417260 steps=10000 RMS=  4.9108     Markov E=    -408.9949419     t=   746866.6
Qu     184315 E=     -397.2203794768 steps=  404 RMS= 0.83544E-03 Markov E=    -408.9949419     t=   746867.7
Qu     184316 E=     -383.5289358493 steps= 1116 RMS= 0.66947E-03 Markov E=    -408.9949419     t=   746871.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184317  did not converge
Qu     184317 E=   414168.1792536500 steps= 6693 RMS= 0.15808E-02 Markov E=    -408.9949419     t=   746902.1
Qu     184318 E=     -408.9949284668 steps=  317 RMS= 0.90855E-03 Markov E=    -408.9949419     t=   746903.0
Qu     184319 E=     -408.7263337817 steps=  425 RMS= 0.99728E-03 Markov E=    -408.9949285     t=   746904.2
Qu     184320 E=     -393.8863627705 steps=  526 RMS= 0.79311E-03 Markov E=    -408.7263338     t=   746905.8
Qu     184321 E=     -408.7263391393 steps=  484 RMS= 0.88072E-03 Markov E=    -408.7263338     t=   746907.3
Qu     184322 E=     -409.2143390607 steps=  364 RMS= 0.98781E-03 Markov E=    -408.7263391     t=   746908.3
Qu     184323 E=     -409.2143689027 steps=  382 RMS= 0.86851E-03 Markov E=    -409.2143391     t=   746909.3
Qu     184324 E=     -386.5485377196 steps=  847 RMS= 0.94460E-03 Markov E=    -409.2143689     t=   746912.3
Qu     184325 E=     -409.2143716039 steps=  323 RMS= 0.86797E-03 Markov E=    -409.2143689     t=   746913.2
Qu     184326 E=     -399.5739875968 steps=  796 RMS= 0.99311E-03 Markov E=    -409.2143716     t=   746916.0
Qu     184327 E=     -402.5940297630 steps=  379 RMS= 0.87086E-03 Markov E=    -409.2143716     t=   746917.0
Qu     184328 E=     -401.5206575691 steps=  381 RMS= 0.78759E-03 Markov E=    -409.2143716     t=   746918.0
Qu     184329 E=     -409.2143696151 steps=  696 RMS= 0.75795E-03 Markov E=    -409.2143716     t=   746920.4
Qu     184330 E=     -409.2143662869 steps=  385 RMS= 0.98289E-03 Markov E=    -409.2143696     t=   746921.5
Qu     184331 E=     -398.8526800907 steps=  784 RMS= 0.99415E-03 Markov E=    -409.2143663     t=   746924.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184332  did not converge
Qu     184332 E=   414166.0066100458 steps= 9158 RMS= 0.17393E-01 Markov E=    -409.2143663     t=   746966.7
Qu     184333 E=     -394.2018603357 steps=  494 RMS= 0.97485E-03 Markov E=    -409.2143663     t=   746968.2
Qu     184334 E=     -402.0635976296 steps=  412 RMS= 0.87353E-03 Markov E=    -409.2143663     t=   746969.3
Qu     184335 E=     -409.2143753525 steps=  539 RMS= 0.76130E-03 Markov E=    -409.2143663     t=   746971.1
Qu     184336 E=     -401.9449602493 steps=  469 RMS= 0.64878E-03 Markov E=    -409.2143754     t=   746972.4
Qu     184337 E=     -396.2919565358 steps=  550 RMS= 0.88181E-03 Markov E=    -409.2143754     t=   746974.1
Qu     184338 E=     -409.2143757502 steps=  397 RMS= 0.92970E-03 Markov E=    -409.2143754     t=   746975.2
Qu     184339 E=     -399.5786237603 steps=  823 RMS= 0.89584E-03 Markov E=    -409.2143758     t=   746978.3
Qu     184340 E=     -409.2143458051 steps=  360 RMS= 0.87302E-03 Markov E=    -409.2143758     t=   746979.2
Qu     184341 E=     -409.2143774854 steps=  604 RMS= 0.90763E-03 Markov E=    -409.2143458     t=   746981.3
Qu     184342 E=     -409.2158980894 steps=  767 RMS= 0.90343E-03 Markov E=    -409.2143775     t=   746984.0
Qu     184343 E=     -409.2143452558 steps=  380 RMS= 0.75232E-03 Markov E=    -409.2158981     t=   746985.1
Qu     184344 E=     -402.8096972480 steps=  382 RMS= 0.95961E-03 Markov E=    -409.2143453     t=   746986.1
Qu     184345 E=     -409.2143632290 steps=  335 RMS= 0.89664E-03 Markov E=    -409.2143453     t=   746987.0
Qu     184346 E=     -400.0741098161 steps=  411 RMS= 0.85775E-03 Markov E=    -409.2143632     t=   746988.1
Qu     184347 E=     -388.5944355721 steps=  773 RMS= 0.92659E-03 Markov E=    -409.2143632     t=   746990.8
Qu     184348 E=     -399.0803794737 steps=  386 RMS= 0.91005E-03 Markov E=    -409.2143632     t=   746991.8
Qu     184349 E=     -387.4321072488 steps=  774 RMS= 0.87893E-03 Markov E=    -409.2143632     t=   746994.6
Qu     184350 E=     -399.8960934027 steps=  521 RMS= 0.81192E-03 Markov E=    -409.2143632     t=   746996.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     184351 E=     -409.2143752647 steps=  366 RMS= 0.96792E-03 Markov E=    -409.2143632     t=   746997.2
Qu     184352 E=     -390.0812782110 steps=  468 RMS= 0.86974E-03 Markov E=    -409.2143753     t=   746998.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184353  did not converge
Qu     184353 E=   405171.3085569434 steps= 8658 RMS= 0.11647E-01 Markov E=    -409.2143753     t=   747038.0
Qu     184354 E=     -401.3581195432 steps=  381 RMS= 0.98858E-03 Markov E=    -409.2143753     t=   747039.0
Qu     184355 E=     -404.4065052422 steps=  607 RMS= 0.94687E-03 Markov E=    -409.2143753     t=   747041.1
Qu     184356 E=     -409.2143809666 steps=  577 RMS= 0.97671E-03 Markov E=    -409.2143753     t=   747043.0
Qu     184357 E=     -401.6692220616 steps=  601 RMS= 0.99561E-03 Markov E=    -409.2143810     t=   747045.0
Qu     184358 E=     3278.6017442276 steps=  693 RMS= 0.97389E-03 Markov E=    -409.2143810     t=   747047.3
Qu     184359 E=     -401.8544864986 steps=  537 RMS= 0.85219E-03 Markov E=    -409.2143810     t=   747049.0
Qu     184360 E=     -409.2142803602 steps=  700 RMS= 0.94846E-03 Markov E=    -409.2143810     t=   747051.4
Qu     184361 E=     -406.2742384904 steps=  513 RMS= 0.94694E-03 Markov E=    -409.2142804     t=   747053.0
Qu     184362 E=     -406.2742308084 steps=  447 RMS= 0.71569E-03 Markov E=    -406.2742385     t=   747054.3
Qu     184363 E=     -368.6260468637 steps=  667 RMS= 0.70452E-03 Markov E=    -406.2742308     t=   747056.6
Qu     184364 E=     -406.2742225152 steps=  646 RMS= 0.93311E-03 Markov E=    -406.2742308     t=   747058.8
Qu     184365 E=     -409.5843058600 steps=  356 RMS= 0.84940E-03 Markov E=    -406.2742225     t=   747059.8
Qu     184366 E=     -397.8283741470 steps=  993 RMS= 0.96286E-03 Markov E=    -409.5843059     t=   747063.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184367  did not converge
Qu     184367 E=   407369.7366272557 steps= 6914 RMS= 0.86010E-02 Markov E=    -409.5843059     t=   747095.1
Qu     184368 E=     -409.5842908767 steps=  646 RMS= 0.84703E-03 Markov E=    -409.5843059     t=   747097.3
Qu     184369 E=     -392.3493564161 steps=  452 RMS= 0.92141E-03 Markov E=    -409.5842909     t=   747098.6
Qu     184370 E=     -405.3434809898 steps=  403 RMS= 0.98439E-03 Markov E=    -409.5842909     t=   747099.7
Qu     184371 E=     -381.3182075472 steps=  493 RMS= 0.74207E-03 Markov E=    -409.5842909     t=   747101.3
Qu     184372 E=     -409.5843035113 steps=  377 RMS= 0.78832E-03 Markov E=    -409.5842909     t=   747102.3
Qu     184373 E=     -398.0763241444 steps=  481 RMS= 0.79913E-03 Markov E=    -409.5843035     t=   747103.7
Qu     184374 E=     -406.2742209026 steps=  517 RMS= 0.95599E-03 Markov E=    -409.5843035     t=   747105.3
WARNING - Quench  184375  did not converge
Qu     184375 E=  1019779.5759188520 steps=10000 RMS= 0.37882     Markov E=    -409.5843035     t=   747150.4
Qu     184376 E=     -406.2742263344 steps=  577 RMS= 0.97943E-03 Markov E=    -409.5843035     t=   747152.3
Qu     184377 E=     -407.2860280800 steps=  390 RMS= 0.89504E-03 Markov E=    -409.5843035     t=   747153.3
Qu     184378 E=     -390.2047403397 steps=  873 RMS= 0.96980E-03 Markov E=    -407.2860281     t=   747156.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184379  did not converge
Qu     184379 E=   426668.1541407479 steps= 7901 RMS= 0.25081E-01 Markov E=    -407.2860281     t=   747191.5
Qu     184380 E=     -402.9802469745 steps=  390 RMS= 0.78325E-03 Markov E=    -407.2860281     t=   747192.5
Qu     184381 E=     -407.2860037737 steps=  345 RMS= 0.92895E-03 Markov E=    -407.2860281     t=   747193.4
Qu     184382 E=     -401.7869481189 steps=  539 RMS= 0.93850E-03 Markov E=    -407.2860038     t=   747195.1
Qu     184383 E=     -407.2860265469 steps=  403 RMS= 0.88712E-03 Markov E=    -407.2860038     t=   747196.2
Qu     184384 E=     -407.2860234296 steps=  314 RMS= 0.95221E-03 Markov E=    -407.2860265     t=   747197.0
WARNING - Quench  184385  did not converge
Qu     184385 E=   414173.2463102771 steps=10000 RMS= 0.14461     Markov E=    -407.2860234     t=   747241.4
Qu     184386 E=     -390.4252894012 steps=  722 RMS= 0.97779E-03 Markov E=    -407.2860234     t=   747244.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184387  did not converge
Qu     184387 E=   943185.6047269992 steps= 7660 RMS= 0.29693E-01 Markov E=    -407.2860234     t=   747279.4
Qu     184388 E=     -407.2860312309 steps=  348 RMS= 0.98769E-03 Markov E=    -407.2860234     t=   747280.3
Qu     184389 E=     -393.4690565449 steps=  805 RMS= 0.84921E-03 Markov E=    -407.2860312     t=   747283.1
Qu     184390 E=     -389.5196686240 steps=  465 RMS= 0.88151E-03 Markov E=    -407.2860312     t=   747284.5
Qu     184391 E=     -400.6935723804 steps=  375 RMS= 0.92902E-03 Markov E=    -407.2860312     t=   747285.5
Qu     184392 E=     -400.6935742379 steps=  383 RMS= 0.61366E-03 Markov E=    -407.2860312     t=   747286.5
Qu     184393 E=     -407.2860246472 steps=  349 RMS= 0.71747E-03 Markov E=    -407.2860312     t=   747287.4
Qu     184394 E=     -384.1089714111 steps=  730 RMS= 0.83558E-03 Markov E=    -407.2860246     t=   747289.8
Qu     184395 E=     -407.2950158185 steps=  727 RMS= 0.95746E-03 Markov E=    -407.2860246     t=   747292.4
Qu     184396 E=     -407.2860337512 steps=  339 RMS= 0.76229E-03 Markov E=    -407.2950158     t=   747293.3
Qu     184397 E=     -398.4518833502 steps=  344 RMS= 0.83198E-03 Markov E=    -407.2860338     t=   747294.1
Qu     184398 E=     -394.8582035755 steps=  380 RMS= 0.78403E-03 Markov E=    -407.2860338     t=   747295.1
Qu     184399 E=     -389.7579014184 steps=  990 RMS= 0.72432E-03 Markov E=    -407.2860338     t=   747298.9
Qu     184400 E=     -391.5361210097 steps=  641 RMS= 0.95591E-03 Markov E=    -407.2860338     t=   747301.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     184401 E=     -404.7903841741 steps=  425 RMS= 0.98537E-03 Markov E=    -407.2860338     t=   747302.4
Qu     184402 E=     -398.4222925591 steps=  704 RMS= 0.96515E-03 Markov E=    -407.2860338     t=   747304.8
Qu     184403 E=     -404.5822699525 steps=  429 RMS= 0.69637E-03 Markov E=    -407.2860338     t=   747306.1
Qu     184404 E=     -407.3109098960 steps=  724 RMS= 0.93190E-03 Markov E=    -407.2860338     t=   747308.6
Qu     184405 E=     -406.2745752236 steps=  594 RMS= 0.95217E-03 Markov E=    -407.3109099     t=   747310.5
Qu     184406 E=     -407.2860388275 steps=  470 RMS= 0.96881E-03 Markov E=    -407.3109099     t=   747311.9
Qu     184407 E=     -407.2860319822 steps=  423 RMS= 0.96914E-03 Markov E=    -407.3109099     t=   747313.1
Qu     184408 E=     2108.9357027822 steps= 1031 RMS= 0.97095E-03 Markov E=    -407.2860320     t=   747316.9
Qu     184409 E=     -407.2860346778 steps=  410 RMS= 0.72136E-03 Markov E=    -407.2860320     t=   747318.1
Qu     184410 E=     -407.2860053537 steps=  301 RMS= 0.91833E-03 Markov E=    -407.2860347     t=   747318.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184411  did not converge
Qu     184411 E=   969201.1002043865 steps= 6121 RMS= 0.64783E-01 Markov E=    -407.2860054     t=   747346.4
Qu     184412 E=     -404.5945960722 steps=  620 RMS= 0.79369E-03 Markov E=    -407.2860054     t=   747348.4
Qu     184413 E=     -409.5842800880 steps=  657 RMS= 0.91689E-03 Markov E=    -407.2860054     t=   747350.7
Qu     184414 E=     -406.2742397553 steps=  637 RMS= 0.79930E-03 Markov E=    -409.5842801     t=   747352.8
Qu     184415 E=     -409.6179218219 steps=  735 RMS= 0.93244E-03 Markov E=    -409.5842801     t=   747355.3
Qu     184416 E=     -402.7031035078 steps=  486 RMS= 0.99270E-03 Markov E=    -409.6179218     t=   747356.8
Qu     184417 E=     -402.1543257422 steps=  429 RMS= 0.92990E-03 Markov E=    -402.7031035     t=   747358.0
Qu     184418 E=     -402.1567459243 steps=  707 RMS= 0.94197E-03 Markov E=    -402.1543257     t=   747360.4
Qu     184419 E=     -402.1532375849 steps=  350 RMS= 0.68477E-03 Markov E=    -402.1567459     t=   747361.4
Qu     184420 E=     -402.1532464343 steps=  509 RMS= 0.98774E-03 Markov E=    -402.1532376     t=   747362.9
Qu     184421 E=     -394.2847448772 steps=  517 RMS= 0.98262E-03 Markov E=    -402.1532464     t=   747364.5
Qu     184422 E=     -404.1722826725 steps=  471 RMS= 0.99861E-03 Markov E=    -402.1532464     t=   747365.9
Qu     184423 E=     -389.5066934479 steps=  639 RMS= 0.95935E-03 Markov E=    -404.1722827     t=   747368.1
Qu     184424 E=     -404.1783405753 steps=  525 RMS= 0.92656E-03 Markov E=    -404.1722827     t=   747369.8
Qu     184425 E=     -402.4492946056 steps=  403 RMS= 0.90466E-03 Markov E=    -404.1783406     t=   747370.9
Qu     184426 E=     -388.4368703032 steps=  494 RMS= 0.99642E-03 Markov E=    -404.1783406     t=   747372.4
Qu     184427 E=     -399.4923261312 steps=  380 RMS= 0.82405E-03 Markov E=    -404.1783406     t=   747373.5
Qu     184428 E=     -402.4579208278 steps=  667 RMS= 0.95361E-03 Markov E=    -404.1783406     t=   747375.8
Qu     184429 E=     -406.5795261188 steps=  509 RMS= 0.98309E-03 Markov E=    -404.1783406     t=   747377.3
Qu     184430 E=     -396.6426948222 steps=  608 RMS= 0.66365E-03 Markov E=    -406.5795261     t=   747379.3
Qu     184431 E=     -405.2318595577 steps=  671 RMS= 0.84314E-03 Markov E=    -406.5795261     t=   747381.6
Qu     184432 E=     -400.5256757356 steps=  788 RMS= 0.78776E-03 Markov E=    -405.2318596     t=   747384.4
Qu     184433 E=     -403.1595794135 steps=  687 RMS= 0.97629E-03 Markov E=    -405.2318596     t=   747386.8
Qu     184434 E=     -405.2318637198 steps=  784 RMS= 0.78904E-03 Markov E=    -405.2318596     t=   747389.6
Qu     184435 E=     -399.1453391358 steps=  771 RMS= 0.52242E-03 Markov E=    -405.2318637     t=   747392.4
Qu     184436 E=     -405.2318286971 steps=  429 RMS= 0.98069E-03 Markov E=    -405.2318637     t=   747393.6
Qu     184437 E=     -398.2702401527 steps=  422 RMS= 0.74560E-03 Markov E=    -405.2318287     t=   747394.8
Qu     184438 E=     -405.2317756954 steps=  621 RMS= 0.92281E-03 Markov E=    -405.2318287     t=   747396.9
Qu     184439 E=     -405.2318574089 steps=  655 RMS= 0.73353E-03 Markov E=    -405.2317757     t=   747399.1
Qu     184440 E=     -405.2318414358 steps=  463 RMS= 0.85149E-03 Markov E=    -405.2318574     t=   747400.5
WARNING - Quench  184441  did not converge
Qu     184441 E=   912826.0394204403 steps=10000 RMS=  2.7516     Markov E=    -405.2318414     t=   747446.3
Qu     184442 E=     -388.5174905582 steps=  677 RMS= 0.75049E-03 Markov E=    -405.2318414     t=   747448.6
Qu     184443 E=     -400.5256795167 steps=  749 RMS= 0.86644E-03 Markov E=    -405.2318414     t=   747451.3
Qu     184444 E=     -400.5256701092 steps=  633 RMS= 0.99486E-03 Markov E=    -405.2318414     t=   747453.4
Qu     184445 E=     -403.5125398907 steps=  390 RMS= 0.92125E-03 Markov E=    -405.2318414     t=   747454.5
Qu     184446 E=     -405.2398234406 steps=  708 RMS= 0.83614E-03 Markov E=    -405.2318414     t=   747456.9
Qu     184447 E=     -405.7450056901 steps=  551 RMS= 0.98988E-03 Markov E=    -405.2398234     t=   747458.6
Qu     184448 E=     -389.4711666207 steps=  582 RMS= 0.96493E-03 Markov E=    -405.7450057     t=   747460.5
Qu     184449 E=     -400.2555212188 steps=  651 RMS= 0.98291E-03 Markov E=    -405.7450057     t=   747462.7
Qu     184450 E=     -401.0692630626 steps=  665 RMS= 0.95534E-03 Markov E=    -405.7450057     t=   747464.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     184451 E=     -394.5400198587 steps=  543 RMS= 0.95522E-03 Markov E=    -405.7450057     t=   747466.6
Qu     184452 E=     -389.1408428366 steps=  526 RMS= 0.99942E-03 Markov E=    -405.7450057     t=   747468.3
Qu     184453 E=     -409.4868418077 steps=  582 RMS= 0.93043E-03 Markov E=    -405.7450057     t=   747470.2
Qu     184454 E=     -394.0955487313 steps=  739 RMS= 0.76595E-03 Markov E=    -409.4868418     t=   747472.7
Qu     184455 E=     -401.0682197776 steps=  559 RMS= 0.96825E-03 Markov E=    -409.4868418     t=   747474.5
Qu     184456 E=     -387.7487314526 steps=  476 RMS= 0.95791E-03 Markov E=    -409.4868418     t=   747475.9
Qu     184457 E=     -409.4868455703 steps=  729 RMS= 0.98615E-03 Markov E=    -409.4868418     t=   747478.4
Qu     184458 E=     -400.2988908715 steps=  628 RMS= 0.79703E-03 Markov E=    -409.4868456     t=   747480.5
Qu     184459 E=     -405.7449829517 steps=  702 RMS= 0.94064E-03 Markov E=    -409.4868456     t=   747482.9
Qu     184460 E=     -409.4868210347 steps=  301 RMS= 0.98789E-03 Markov E=    -409.4868456     t=   747483.7
Qu     184461 E=     -408.9949155350 steps=  346 RMS= 0.87989E-03 Markov E=    -409.4868210     t=   747484.6
Qu     184462 E=     -408.9949370910 steps=  366 RMS= 0.78284E-03 Markov E=    -408.9949155     t=   747485.6
Qu     184463 E=     -399.5325933124 steps=  445 RMS= 0.94485E-03 Markov E=    -408.9949371     t=   747486.9
Qu     184464 E=     -397.5583417965 steps=  366 RMS= 0.98778E-03 Markov E=    -408.9949371     t=   747487.8
Qu     184465 E=     -408.9949436995 steps=  377 RMS= 0.87849E-03 Markov E=    -408.9949371     t=   747488.8
Qu     184466 E=     -408.9949404882 steps=  407 RMS= 0.73624E-03 Markov E=    -408.9949437     t=   747490.0
Qu     184467 E=     -396.1624791413 steps=  805 RMS= 0.96301E-03 Markov E=    -408.9949405     t=   747492.8
Qu     184468 E=     -403.1595843407 steps=  475 RMS= 0.90204E-03 Markov E=    -408.9949405     t=   747494.2
Qu     184469 E=     -381.9086003643 steps=  488 RMS= 0.94408E-03 Markov E=    -408.9949405     t=   747495.6
Qu     184470 E=     3319.5453902454 steps=  762 RMS= 0.70668E-03 Markov E=    -408.9949405     t=   747498.2
Qu     184471 E=     -408.9949355433 steps=  381 RMS= 0.95161E-03 Markov E=    -408.9949405     t=   747499.3
Qu     184472 E=     -405.2318662902 steps=  755 RMS= 0.65264E-03 Markov E=    -408.9949355     t=   747501.9
Qu     184473 E=     -396.1768973486 steps=  607 RMS= 0.84278E-03 Markov E=    -408.9949355     t=   747503.9
Qu     184474 E=     -403.1595440776 steps=  603 RMS= 0.93982E-03 Markov E=    -408.9949355     t=   747505.8
Qu     184475 E=     -391.4643688835 steps=  741 RMS= 0.68357E-03 Markov E=    -408.9949355     t=   747508.4
Qu     184476 E=     -400.5256746344 steps=  704 RMS= 0.95248E-03 Markov E=    -408.9949355     t=   747510.8
Qu     184477 E=     -405.2318558520 steps=  425 RMS= 0.69315E-03 Markov E=    -408.9949355     t=   747512.0
Qu     184478 E=     -398.6360388534 steps=  789 RMS= 0.93530E-03 Markov E=    -408.9949355     t=   747514.7
Qu     184479 E=     -408.9949234480 steps=  375 RMS= 0.90416E-03 Markov E=    -408.9949355     t=   747515.7
Qu     184480 E=     -397.0844336823 steps=  711 RMS= 0.94049E-03 Markov E=    -408.9949234     t=   747518.1
Qu     184481 E=     -389.4337182521 steps=  879 RMS= 0.80593E-03 Markov E=    -408.9949234     t=   747521.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184482  did not converge
Qu     184482 E=   969208.5273452736 steps= 7010 RMS= 0.15059E-01 Markov E=    -408.9949234     t=   747553.2
Qu     184483 E=     -402.8343393314 steps=  838 RMS= 0.92279E-03 Markov E=    -408.9949234     t=   747556.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184484  did not converge
Qu     184484 E=   407370.4424331537 steps= 6786 RMS= 0.45982E-02 Markov E=    -408.9949234     t=   747587.3
Qu     184485 E=     -381.1266367748 steps=  711 RMS= 0.81897E-03 Markov E=    -408.9949234     t=   747589.8
Qu     184486 E=     -408.9949141426 steps=  361 RMS= 0.98577E-03 Markov E=    -408.9949234     t=   747590.8
Qu     184487 E=     -400.7468504828 steps=  421 RMS= 0.86371E-03 Markov E=    -408.9949141     t=   747591.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184488  did not converge
Qu     184488 E=   912829.5716134988 steps= 8876 RMS= 0.25658E-01 Markov E=    -408.9949141     t=   747633.3
Qu     184489 E=     -397.4625369593 steps=  370 RMS= 0.98366E-03 Markov E=    -408.9949141     t=   747634.3
Qu     184490 E=     -405.7450132670 steps=  698 RMS= 0.81577E-03 Markov E=    -408.9949141     t=   747636.7
Qu     184491 E=     -406.5793397720 steps=  340 RMS= 0.91966E-03 Markov E=    -408.9949141     t=   747637.6
Qu     184492 E=     -405.2318218189 steps=  385 RMS= 0.90257E-03 Markov E=    -408.9949141     t=   747638.6
Qu     184493 E=     -406.5793222850 steps=  378 RMS= 0.94611E-03 Markov E=    -408.9949141     t=   747639.7
Qu     184494 E=     -405.2318491607 steps=  849 RMS= 0.75681E-03 Markov E=    -408.9949141     t=   747642.7
Qu     184495 E=     -402.9272898128 steps=  466 RMS= 0.98132E-03 Markov E=    -408.9949141     t=   747644.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184496  did not converge
Qu     184496 E=  1070594.5246883440 steps= 6241 RMS= 0.12520E-01 Markov E=    -408.9949141     t=   747672.8
Qu     184497 E=     -405.2318195761 steps=  392 RMS= 0.94844E-03 Markov E=    -408.9949141     t=   747673.9
WARNING - Quench  184498  did not converge
Qu     184498 E=  1863764.8079969150 steps=10000 RMS= 0.92871     Markov E=    -408.9949141     t=   747718.2
Qu     184499 E=     -390.8876289893 steps=  847 RMS= 0.93730E-03 Markov E=    -408.9949141     t=   747721.2
Qu     184500 E=     -388.1643854211 steps=  645 RMS= 0.96451E-03 Markov E=    -408.9949141     t=   747723.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     184501 E=     -408.9949363738 steps=  289 RMS= 0.86804E-03 Markov E=    -408.9949141     t=   747724.2
Qu     184502 E=     -396.1963282558 steps=  772 RMS= 0.75515E-03 Markov E=    -408.9949364     t=   747726.9
Qu     184503 E=     -402.9272872647 steps=  441 RMS= 0.87061E-03 Markov E=    -408.9949364     t=   747728.1
Qu     184504 E=     -408.9949416619 steps=  318 RMS= 0.91573E-03 Markov E=    -408.9949364     t=   747729.0
Qu     184505 E=     -408.9949461193 steps=  605 RMS= 0.95083E-03 Markov E=    -408.9949417     t=   747731.0
Qu     184506 E=     -384.3363448371 steps=  495 RMS= 0.88561E-03 Markov E=    -408.9949461     t=   747732.4
WARNING - Quench  184507  did not converge
Qu     184507 E=   418581.4115420129 steps=10000 RMS= 0.29215E-01 Markov E=    -408.9949461     t=   747777.7
Qu     184508 E=     -408.9949438270 steps=  497 RMS= 0.88509E-03 Markov E=    -408.9949461     t=   747779.3
Qu     184509 E=     -405.2378754832 steps=  816 RMS= 0.75203E-03 Markov E=    -408.9949438     t=   747782.2
Qu     184510 E=     -405.7450072173 steps=  550 RMS= 0.76791E-03 Markov E=    -408.9949438     t=   747784.0
Qu     184511 E=     -408.9949201290 steps=  316 RMS= 0.87364E-03 Markov E=    -408.9949438     t=   747784.8
Qu     184512 E=     -405.2318584195 steps=  435 RMS= 0.81846E-03 Markov E=    -408.9949201     t=   747786.1
Qu     184513 E=     -377.5143290089 steps=  719 RMS= 0.95746E-03 Markov E=    -408.9949201     t=   747788.6
Qu     184514 E=     -401.0682239006 steps=  682 RMS= 0.79646E-03 Markov E=    -408.9949201     t=   747791.0
Qu     184515 E=     -393.9700633062 steps=  935 RMS= 0.89963E-03 Markov E=    -408.9949201     t=   747794.4
Qu     184516 E=     -394.4131895378 steps=  649 RMS= 0.85195E-03 Markov E=    -408.9949201     t=   747796.6
Qu     184517 E=     -405.8411546331 steps=  361 RMS= 0.95266E-03 Markov E=    -408.9949201     t=   747797.5
Qu     184518 E=     -389.0258302292 steps=  753 RMS= 0.90777E-03 Markov E=    -405.8411546     t=   747800.2
Qu     184519 E=     -405.2318372155 steps=  637 RMS= 0.87955E-03 Markov E=    -405.8411546     t=   747802.3
Qu     184520 E=     -396.6423634392 steps=  430 RMS= 0.96064E-03 Markov E=    -405.2318372     t=   747803.5
Qu     184521 E=     -405.2318587521 steps=  687 RMS= 0.77980E-03 Markov E=    -405.2318372     t=   747805.9
Qu     184522 E=     -388.5890000231 steps=  791 RMS= 0.81925E-03 Markov E=    -405.2318588     t=   747808.7
Qu     184523 E=     -405.2318595977 steps=  657 RMS= 0.93972E-03 Markov E=    -405.2318588     t=   747811.0
WARNING - Quench  184524  did not converge
Qu     184524 E=   912859.1172180070 steps=10000 RMS=  1.8397     Markov E=    -405.2318596     t=   747855.7
Qu     184525 E=     -408.9958675796 steps=  939 RMS= 0.95608E-03 Markov E=    -405.2318596     t=   747859.1
Qu     184526 E=     -405.2318401707 steps=  424 RMS= 0.95710E-03 Markov E=    -408.9958676     t=   747860.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184527  did not converge
Qu     184527 E=   426672.3436570903 steps= 6173 RMS= 0.45400E-02 Markov E=    -405.2318402     t=   747888.3
Qu     184528 E=     -406.3766725381 steps=  355 RMS= 0.69168E-03 Markov E=    -405.2318402     t=   747889.2
Qu     184529 E=     -402.9272579769 steps=  382 RMS= 0.85198E-03 Markov E=    -406.3766725     t=   747890.3
Qu     184530 E=     -405.0873264155 steps=  734 RMS= 0.94918E-03 Markov E=    -406.3766725     t=   747892.8
Qu     184531 E=     -402.9272569753 steps=  483 RMS= 0.94381E-03 Markov E=    -406.3766725     t=   747894.3
WARNING - Quench  184532  did not converge
Qu     184532 E=  1011016.4628904660 steps=10000 RMS=  4.7044     Markov E=    -406.3766725     t=   747939.6
Qu     184533 E=     -393.3089861683 steps=  566 RMS= 0.78102E-03 Markov E=    -406.3766725     t=   747941.4
Qu     184534 E=     -402.0422247469 steps=  412 RMS= 0.99544E-03 Markov E=    -406.3766725     t=   747942.5
Qu     184535 E=     -405.5658518447 steps=  440 RMS= 0.98030E-03 Markov E=    -406.3766725     t=   747943.8
WARNING - Quench  184536  did not converge
Qu     184536 E=   969207.3710839766 steps=10000 RMS= 0.27913     Markov E=    -405.5658518     t=   747988.7
Qu     184537 E=     -390.5928028595 steps=  799 RMS= 0.56116E-03 Markov E=    -405.5658518     t=   747991.5
Qu     184538 E=     -395.7649649367 steps=  389 RMS= 0.93832E-03 Markov E=    -405.5658518     t=   747992.6
Qu     184539 E=     -405.5658562672 steps=  585 RMS= 0.98715E-03 Markov E=    -405.5658518     t=   747994.5
Qu     184540 E=     -406.9020803654 steps=  802 RMS= 0.81999E-03 Markov E=    -405.5658563     t=   747997.4
Qu     184541 E=     -406.9020837376 steps=  711 RMS= 0.93981E-03 Markov E=    -406.9020804     t=   747999.8
Qu     184542 E=     -399.0021485461 steps=  590 RMS= 0.87129E-03 Markov E=    -406.9020837     t=   748001.7
Qu     184543 E=   148529.0088117747 steps= 4120 RMS= 0.89370E-03 Markov E=    -406.9020837     t=   748020.1
Qu     184544 E=     -406.9787627956 steps=  687 RMS= 0.94618E-03 Markov E=    -406.9020837     t=   748022.4
Qu     184545 E=     -406.9020658313 steps=  544 RMS= 0.99139E-03 Markov E=    -406.9787628     t=   748024.2
Qu     184546 E=     -404.3727711163 steps=  556 RMS= 0.99157E-03 Markov E=    -406.9020658     t=   748026.0
Qu     184547 E=     -397.5971832775 steps=  379 RMS= 0.97096E-03 Markov E=    -404.3727711     t=   748027.0
Qu     184548 E=     -405.5125196786 steps=  522 RMS= 0.89160E-03 Markov E=    -404.3727711     t=   748028.7
Qu     184549 E=     -384.8356094891 steps=  771 RMS= 0.64480E-03 Markov E=    -405.5125197     t=   748031.4
Qu     184550 E=     -382.2229351032 steps=  835 RMS= 0.99917E-03 Markov E=    -405.5125197     t=   748034.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     184551 E=     -406.9020767386 steps=  636 RMS= 0.98962E-03 Markov E=    -405.5125197     t=   748036.5
Qu     184552 E=     -406.9020859050 steps=  510 RMS= 0.76161E-03 Markov E=    -406.9020767     t=   748038.1
Qu     184553 E=     -393.1751413392 steps=  491 RMS= 0.99983E-03 Markov E=    -406.9020859     t=   748039.5
Qu     184554 E=     -393.1923098541 steps=  480 RMS= 0.94782E-03 Markov E=    -406.9020859     t=   748040.9
Qu     184555 E=     -405.5125230297 steps=  548 RMS= 0.79508E-03 Markov E=    -406.9020859     t=   748042.7
Qu     184556 E=     -405.5125191306 steps=  362 RMS= 0.85315E-03 Markov E=    -405.5125230     t=   748043.7
Qu     184557 E=     -405.5125030470 steps=  493 RMS= 0.99458E-03 Markov E=    -405.5125191     t=   748045.2
Qu     184558 E=     -400.7670134614 steps=  466 RMS= 0.93546E-03 Markov E=    -405.5125030     t=   748046.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184559  did not converge
Qu     184559 E=     -399.6713902587 steps=  994 RMS= 0.43132E-01 Markov E=    -405.5125030     t=   748050.3
Qu     184560 E=     -385.0351142348 steps=  654 RMS= 0.68681E-03 Markov E=    -405.5125030     t=   748052.5
Qu     184561 E=     -379.0623411226 steps=  835 RMS= 0.79693E-03 Markov E=    -405.5125030     t=   748055.5
Qu     184562 E=     -395.6654215981 steps=  657 RMS= 0.79693E-03 Markov E=    -405.5125030     t=   748057.7
Qu     184563 E=     -405.5125080690 steps=  516 RMS= 0.88930E-03 Markov E=    -405.5125030     t=   748059.3
Qu     184564 E=     -405.5125175251 steps=  461 RMS= 0.99834E-03 Markov E=    -405.5125081     t=   748060.7
Qu     184565 E=     -404.3324630025 steps=  353 RMS= 0.95878E-03 Markov E=    -405.5125175     t=   748061.7
Qu     184566 E=     -404.9859588101 steps=  716 RMS= 0.75927E-03 Markov E=    -405.5125175     t=   748064.2
Qu     184567 E=     -400.3640736014 steps=  485 RMS= 0.93262E-03 Markov E=    -404.9859588     t=   748065.6
Qu     184568 E=     -403.3256100858 steps=  571 RMS= 0.96719E-03 Markov E=    -404.9859588     t=   748067.5
Qu     184569 E=     -404.9859460592 steps=  462 RMS= 0.97139E-03 Markov E=    -404.9859588     t=   748068.9
Qu     184570 E=     -402.4942065854 steps=  729 RMS= 0.94008E-03 Markov E=    -404.9859461     t=   748071.4
Qu     184571 E=     -404.9859550486 steps=  706 RMS= 0.95901E-03 Markov E=    -404.9859461     t=   748073.9
Qu     184572 E=     -386.7514365560 steps=  698 RMS= 0.96209E-03 Markov E=    -404.9859550     t=   748076.3
Qu     184573 E=     -385.5905401884 steps=  457 RMS= 0.93274E-03 Markov E=    -404.9859550     t=   748077.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184574  did not converge
Qu     184574 E=     -399.7044354422 steps=  991 RMS= 0.11673E-01 Markov E=    -404.9859550     t=   748081.4
Qu     184575 E=     -404.9859621143 steps=  573 RMS= 0.88288E-03 Markov E=    -404.9859550     t=   748083.2
Qu     184576 E=     -404.9859279675 steps=  288 RMS= 0.84273E-03 Markov E=    -404.9859621     t=   748084.0
Qu     184577 E=     -404.9859586539 steps=  423 RMS= 0.95506E-03 Markov E=    -404.9859280     t=   748085.2
Qu     184578 E=     -402.8563655600 steps=  820 RMS= 0.91264E-03 Markov E=    -404.9859587     t=   748088.1
Qu     184579 E=     -403.8545115826 steps=  378 RMS= 0.63185E-03 Markov E=    -404.9859587     t=   748089.1
Qu     184580 E=     -389.2089190161 steps=  758 RMS= 0.76364E-03 Markov E=    -403.8545116     t=   748091.8
Qu     184581 E=     -398.3214564951 steps=  571 RMS= 0.79446E-03 Markov E=    -403.8545116     t=   748093.6
Qu     184582 E=     -405.4758915515 steps=  445 RMS= 0.94840E-03 Markov E=    -403.8545116     t=   748094.9
Qu     184583 E=     -400.7935761716 steps=  506 RMS= 0.93263E-03 Markov E=    -405.4758916     t=   748096.5
Qu     184584 E=     -408.4878926351 steps=  717 RMS= 0.70784E-03 Markov E=    -405.4758916     t=   748099.0
Qu     184585 E=     -387.4406788506 steps=  738 RMS= 0.85410E-03 Markov E=    -408.4878926     t=   748101.5
Qu     184586 E=     -398.8022554095 steps=  614 RMS= 0.96531E-03 Markov E=    -408.4878926     t=   748103.6
Qu     184587 E=     -408.5412055639 steps=  413 RMS= 0.81918E-03 Markov E=    -408.4878926     t=   748104.7
WARNING - Quench  184588  did not converge
Qu     184588 E=  1045301.1736589390 steps=10000 RMS= 0.24565     Markov E=    -408.5412056     t=   748149.7
Qu     184589 E=     -408.5412107575 steps=  418 RMS= 0.81346E-03 Markov E=    -408.5412056     t=   748150.8
Qu     184590 E=     -395.2101623329 steps=  469 RMS= 0.86618E-03 Markov E=    -408.5412108     t=   748152.2
Qu     184591 E=     -393.7580053673 steps=  916 RMS= 0.80167E-03 Markov E=    -408.5412108     t=   748155.4
Qu     184592 E=     -399.5594930015 steps=  773 RMS= 0.95196E-03 Markov E=    -408.5412108     t=   748158.0
Qu     184593 E=     -394.5172559407 steps=  725 RMS= 0.99799E-03 Markov E=    -408.5412108     t=   748160.6
Qu     184594 E=     -408.5411612059 steps=  351 RMS= 0.97158E-03 Markov E=    -408.5412108     t=   748161.5
Qu     184595 E=     -397.3939332090 steps=  736 RMS= 0.89004E-03 Markov E=    -408.5411612     t=   748164.0
Qu     184596 E=     -405.9544978328 steps=  391 RMS= 0.85353E-03 Markov E=    -408.5411612     t=   748165.1
WARNING - Quench  184597  did not converge
Qu     184597 E=   418144.2305551619 steps=10000 RMS= 0.32742E-01 Markov E=    -408.5411612     t=   748211.5
Qu     184598 E=     -405.4298041854 steps=  807 RMS= 0.87816E-03 Markov E=    -408.5411612     t=   748214.4
Qu     184599 E=     -405.4286309170 steps=  731 RMS= 0.97129E-03 Markov E=    -405.4298042     t=   748217.0
Qu     184600 E=     -405.4287136536 steps=  642 RMS= 0.92270E-03 Markov E=    -405.4286309     t=   748219.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     184601 E=     -405.4287075472 steps=  495 RMS= 0.84057E-03 Markov E=    -405.4287137     t=   748220.8
Qu     184602 E=     -405.4287082505 steps=  436 RMS= 0.99935E-03 Markov E=    -405.4287075     t=   748222.0
Qu     184603 E=     -405.4287097134 steps=  451 RMS= 0.90233E-03 Markov E=    -405.4287083     t=   748223.3
Qu     184604 E=     -405.9552143615 steps=  663 RMS= 0.95100E-03 Markov E=    -405.4287097     t=   748225.6
Qu     184605 E=     -405.9551914067 steps=  718 RMS= 0.92878E-03 Markov E=    -405.9552144     t=   748228.1
Qu     184606 E=     -396.9424358320 steps=  865 RMS= 0.85026E-03 Markov E=    -405.9551914     t=   748231.1
Qu     184607 E=     -386.5588987942 steps=  763 RMS= 0.89563E-03 Markov E=    -405.9551914     t=   748233.8
Qu     184608 E=     -388.8107267407 steps=  678 RMS= 0.76712E-03 Markov E=    -405.9551914     t=   748236.1
Qu     184609 E=     -406.6416281531 steps=  386 RMS= 0.76107E-03 Markov E=    -405.9551914     t=   748237.1
Qu     184610 E=     -394.4250087769 steps=  680 RMS= 0.93858E-03 Markov E=    -406.6416282     t=   748239.4
Qu     184611 E=     -406.6415420421 steps= 1104 RMS= 0.95162E-03 Markov E=    -406.6416282     t=   748243.8
Qu     184612 E=     -393.7566477577 steps=  908 RMS= 0.45211E-03 Markov E=    -406.6415420     t=   748247.1
Qu     184613 E=     -405.9545564271 steps=  778 RMS= 0.86614E-03 Markov E=    -406.6415420     t=   748249.9
Qu     184614 E=     -395.2465002738 steps=  469 RMS= 0.97014E-03 Markov E=    -405.9545564     t=   748251.2
Qu     184615 E=     -384.7979241134 steps=  659 RMS= 0.74693E-03 Markov E=    -405.9545564     t=   748253.5
Qu     184616 E=     -394.5172513938 steps=  747 RMS= 0.98317E-03 Markov E=    -405.9545564     t=   748256.1
Qu     184617 E=     -405.9545505570 steps=  395 RMS= 0.93102E-03 Markov E=    -405.9545564     t=   748257.2
Qu     184618 E=     -405.4286480378 steps=  494 RMS= 0.85735E-03 Markov E=    -405.9545506     t=   748258.7
Qu     184619 E=     -408.5411946017 steps=  322 RMS= 0.99424E-03 Markov E=    -405.4286480     t=   748259.5
Qu     184620 E=     -400.4611998067 steps=  620 RMS= 0.92363E-03 Markov E=    -408.5411946     t=   748261.6
Qu     184621 E=     -400.9617777734 steps=  382 RMS= 0.99675E-03 Markov E=    -408.5411946     t=   748262.7
Qu     184622 E=     -395.9036165939 steps=  575 RMS= 0.95269E-03 Markov E=    -408.5411946     t=   748264.5
Qu     184623 E=     -405.4287113157 steps=  702 RMS= 0.77091E-03 Markov E=    -408.5411946     t=   748267.0
Qu     184624 E=     -406.0942598807 steps=  736 RMS= 0.85525E-03 Markov E=    -408.5411946     t=   748269.6
Qu     184625 E=     -405.9545879713 steps=  689 RMS= 0.44019E-03 Markov E=    -408.5411946     t=   748272.0
Qu     184626 E=     -397.2026266555 steps=  501 RMS= 0.94476E-03 Markov E=    -408.5411946     t=   748273.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184627  did not converge
Qu     184627 E=  1400173.2839136360 steps= 4384 RMS= 0.13652E-01 Markov E=    -408.5411946     t=   748293.3
Qu     184628 E=     -408.5411756063 steps=  330 RMS= 0.96783E-03 Markov E=    -408.5411946     t=   748294.1
Qu     184629 E=     -398.3808858132 steps=  555 RMS= 0.76050E-03 Markov E=    -408.5411756     t=   748295.9
Qu     184630 E=     -394.0865268797 steps=  736 RMS= 0.94449E-03 Markov E=    -408.5411756     t=   748298.4
Qu     184631 E=     -408.5412070964 steps=  324 RMS= 0.96673E-03 Markov E=    -408.5411756     t=   748299.2
Qu     184632 E=     -409.0391002767 steps=  379 RMS= 0.84159E-03 Markov E=    -408.5412071     t=   748300.3
Qu     184633 E=     -405.4358834201 steps=  549 RMS= 0.90268E-03 Markov E=    -409.0391003     t=   748302.0
Qu     184634 E=     -405.9631836800 steps=  701 RMS= 0.96782E-03 Markov E=    -409.0391003     t=   748304.5
Qu     184635 E=     -399.6619884747 steps=  735 RMS= 0.92758E-03 Markov E=    -409.0391003     t=   748307.0
Qu     184636 E=     -405.9545793045 steps=  549 RMS= 0.84869E-03 Markov E=    -409.0391003     t=   748308.8
Qu     184637 E=     -405.9545126369 steps=  674 RMS= 0.95479E-03 Markov E=    -409.0391003     t=   748311.2
Qu     184638 E=     -409.0391090692 steps=  327 RMS= 0.93737E-03 Markov E=    -409.0391003     t=   748312.0
Qu     184639 E=     -405.9545708958 steps=  644 RMS= 0.87167E-03 Markov E=    -409.0391091     t=   748314.2
Qu     184640 E=     -409.3834980538 steps=  384 RMS= 0.95606E-03 Markov E=    -409.0391091     t=   748315.3
Qu     184641 E=     -406.9804167081 steps=  425 RMS= 0.88289E-03 Markov E=    -409.3834981     t=   748316.5
Qu     184642 E=     -409.3835032649 steps=  422 RMS= 0.96536E-03 Markov E=    -409.3834981     t=   748317.7
Qu     184643 E=     -396.9741726124 steps=  841 RMS= 0.94952E-03 Markov E=    -409.3835033     t=   748320.6
Qu     184644 E=     -406.7431796101 steps=  401 RMS= 0.95396E-03 Markov E=    -409.3835033     t=   748321.7
Qu     184645 E=     -408.6996713221 steps=  346 RMS= 0.91278E-03 Markov E=    -409.3835033     t=   748322.6
Qu     184646 E=     -403.6811393956 steps=  843 RMS= 0.97769E-03 Markov E=    -408.6996713     t=   748325.6
Qu     184647 E=     -399.1125764826 steps=  671 RMS= 0.95344E-03 Markov E=    -408.6996713     t=   748327.9
Qu     184648 E=     -407.6680303161 steps=  455 RMS= 0.92733E-03 Markov E=    -408.6996713     t=   748329.3
Qu     184649 E=     -403.0114457679 steps=  539 RMS= 0.99085E-03 Markov E=    -408.6996713     t=   748331.0
Qu     184650 E=     -397.3252941317 steps=  516 RMS= 0.72509E-03 Markov E=    -408.6996713     t=   748332.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     184651 E=     -408.6996375423 steps=  297 RMS= 0.94590E-03 Markov E=    -408.6996713     t=   748333.3
Qu     184652 E=     -408.6996965385 steps=  415 RMS= 0.83155E-03 Markov E=    -408.6996375     t=   748334.5
Qu     184653 E=     -405.0480111843 steps=  930 RMS= 0.75606E-03 Markov E=    -408.6996965     t=   748337.9
Qu     184654 E=     -404.9887704037 steps=  407 RMS= 0.93902E-03 Markov E=    -408.6996965     t=   748339.1
Qu     184655 E=     -386.3288024464 steps=  895 RMS= 0.62695E-03 Markov E=    -408.6996965     t=   748342.3
Qu     184656 E=     -410.9835934885 steps=  619 RMS= 0.88613E-03 Markov E=    -408.6996965     t=   748344.3
Qu     184657 E=     -405.4712483921 steps=  852 RMS= 0.75451E-03 Markov E=    -410.9835935     t=   748347.3
Qu     184658 E=     -406.3888995089 steps=  471 RMS= 0.90046E-03 Markov E=    -405.4712484     t=   748348.7
Qu     184659 E=     -405.3766214016 steps=  487 RMS= 0.72088E-03 Markov E=    -406.3888995     t=   748350.2
Qu     184660 E=     -398.6405308224 steps=  907 RMS= 0.56523E-03 Markov E=    -405.3766214     t=   748353.4
Qu     184661 E=     3316.0749611403 steps=  750 RMS= 0.85714E-03 Markov E=    -405.3766214     t=   748356.0
Qu     184662 E=     -399.0989611882 steps=  645 RMS= 0.94821E-03 Markov E=    -405.3766214     t=   748358.2
Qu     184663 E=     -401.9926583031 steps=  357 RMS= 0.77906E-03 Markov E=    -405.3766214     t=   748359.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184664  did not converge
Qu     184664 E=  1250977.4528019190 steps= 9547 RMS= 0.24113E-01 Markov E=    -405.3766214     t=   748403.6
Qu     184665 E=     -401.0212372783 steps=  850 RMS= 0.98067E-03 Markov E=    -405.3766214     t=   748406.6
Qu     184666 E=     -385.4522259006 steps=  395 RMS= 0.95671E-03 Markov E=    -405.3766214     t=   748407.7
Qu     184667 E=     -400.8607492171 steps=  670 RMS= 0.56688E-03 Markov E=    -405.3766214     t=   748410.0
Qu     184668 E=     -394.1862353256 steps= 1063 RMS= 0.73680E-03 Markov E=    -400.8607492     t=   748414.0
Qu     184669 E=     -396.3856176735 steps=  362 RMS= 0.97401E-03 Markov E=    -400.8607492     t=   748415.0
Qu     184670 E=     -395.3016409250 steps=  860 RMS= 0.85929E-03 Markov E=    -400.8607492     t=   748418.0
Qu     184671 E=     -392.7838356268 steps=  608 RMS= 0.76240E-03 Markov E=    -400.8607492     t=   748420.0
Qu     184672 E=     -396.3856232388 steps=  429 RMS= 0.94881E-03 Markov E=    -400.8607492     t=   748421.2
Qu     184673 E=     -392.7104138384 steps=  712 RMS= 0.84962E-03 Markov E=    -400.8607492     t=   748423.7
Qu     184674 E=     -406.3784411359 steps=  542 RMS= 0.98009E-03 Markov E=    -400.8607492     t=   748425.4
Qu     184675 E=     -398.8351831918 steps=  509 RMS= 0.98539E-03 Markov E=    -406.3784411     t=   748427.0
Qu     184676 E=     -393.9598725055 steps=  345 RMS= 0.96268E-03 Markov E=    -406.3784411     t=   748427.9
Qu     184677 E=     -398.9223343943 steps=  451 RMS= 0.94162E-03 Markov E=    -406.3784411     t=   748429.2
Qu     184678 E=     -398.7012185325 steps=  664 RMS= 0.93292E-03 Markov E=    -406.3784411     t=   748431.4
Qu     184679 E=     -410.5053499377 steps=  563 RMS= 0.99525E-03 Markov E=    -406.3784411     t=   748433.3
Qu     184680 E=     -399.6579852442 steps=  715 RMS= 0.97781E-03 Markov E=    -410.5053499     t=   748435.8
Qu     184681 E=     -399.6213216843 steps=  440 RMS= 0.72240E-03 Markov E=    -410.5053499     t=   748437.0
Qu     184682 E=     -410.5053497217 steps=  419 RMS= 0.89334E-03 Markov E=    -410.5053499     t=   748438.2
Qu     184683 E=     -410.9606601346 steps=  621 RMS= 0.80736E-03 Markov E=    -410.5053497     t=   748440.3
WARNING - Quench  184684  did not converge
Qu     184684 E=  2505588.6129525950 steps=10000 RMS=  36.910     Markov E=    -410.9606601     t=   748486.3
Qu     184685 E=     -410.9606096295 steps=  345 RMS= 0.81650E-03 Markov E=    -410.9606601     t=   748487.2
Qu     184686 E=     -400.2332748333 steps=  551 RMS= 0.51389E-03 Markov E=    -410.9606096     t=   748489.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184687  did not converge
Qu     184687 E=     2798.1280441935 steps=  997 RMS= 0.10658     Markov E=    -410.9606096     t=   748493.0
Qu     184688 E=     -400.0056894423 steps=  586 RMS= 0.97735E-03 Markov E=    -410.9606096     t=   748494.9
Qu     184689 E=     -399.8229458190 steps=  368 RMS= 0.90781E-03 Markov E=    -410.9606096     t=   748495.9
Qu     184690 E=     -403.0504116653 steps=  770 RMS= 0.98310E-03 Markov E=    -410.9606096     t=   748498.7
Qu     184691 E=     -400.9079516263 steps=  440 RMS= 0.91377E-03 Markov E=    -410.9606096     t=   748500.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184692  did not converge
Qu     184692 E=   407369.6113401930 steps= 8174 RMS= 0.49448E-02 Markov E=    -410.9606096     t=   748537.9
Qu     184693 E=     -390.1917527491 steps=  752 RMS= 0.85157E-03 Markov E=    -410.9606096     t=   748540.6
Qu     184694 E=     -400.0993972581 steps=  616 RMS= 0.89424E-03 Markov E=    -410.9606096     t=   748542.6
Qu     184695 E=     -400.0994314658 steps=  529 RMS= 0.73388E-03 Markov E=    -410.9606096     t=   748544.3
Qu     184696 E=     -410.9606502383 steps=  445 RMS= 0.98993E-03 Markov E=    -410.9606096     t=   748545.6
Qu     184697 E=     -400.4718830483 steps=  707 RMS= 0.98915E-03 Markov E=    -410.9606502     t=   748548.1
Qu     184698 E=     -400.9079742150 steps=  443 RMS= 0.74483E-03 Markov E=    -410.9606502     t=   748549.4
Qu     184699 E=     -404.6950206690 steps=  349 RMS= 0.92500E-03 Markov E=    -410.9606502     t=   748550.3
Qu     184700 E=     -383.5455601327 steps=  549 RMS= 0.90710E-03 Markov E=    -410.9606502     t=   748552.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     184701 E=     -410.9606545048 steps=  473 RMS= 0.96467E-03 Markov E=    -410.9606502     t=   748553.6
Qu     184702 E=     -391.9603184898 steps=  438 RMS= 0.88883E-03 Markov E=    -410.9606545     t=   748554.9
Qu     184703 E=     -384.9505930174 steps=  629 RMS= 0.82117E-03 Markov E=    -410.9606545     t=   748557.0
Qu     184704 E=     -410.9606562359 steps=  313 RMS= 0.81034E-03 Markov E=    -410.9606545     t=   748557.8
Qu     184705 E=     -410.9606280946 steps=  324 RMS= 0.93005E-03 Markov E=    -410.9606562     t=   748558.7
Qu     184706 E=     -404.0619962996 steps=  392 RMS= 0.86686E-03 Markov E=    -410.9606281     t=   748559.7
Qu     184707 E=     -400.9079909679 steps=  490 RMS= 0.87850E-03 Markov E=    -410.9606281     t=   748561.2
Qu     184708 E=     -410.9606526090 steps=  325 RMS= 0.92537E-03 Markov E=    -410.9606281     t=   748562.1
Qu     184709 E=     -400.9079863958 steps=  494 RMS= 0.82043E-03 Markov E=    -410.9606526     t=   748563.6
Qu     184710 E=     -404.0863677982 steps=  495 RMS= 0.98608E-03 Markov E=    -410.9606526     t=   748565.1
Qu     184711 E=     -410.9606388215 steps=  305 RMS= 0.97989E-03 Markov E=    -410.9606526     t=   748565.9
Qu     184712 E=     -398.8396757729 steps=  872 RMS= 0.96086E-03 Markov E=    -410.9606388     t=   748569.0
Qu     184713 E=     -410.9606237893 steps=  352 RMS= 0.99833E-03 Markov E=    -410.9606388     t=   748569.9
Qu     184714 E=     -399.6034609981 steps=  404 RMS= 0.73835E-03 Markov E=    -410.9606238     t=   748571.0
Qu     184715 E=     -397.0368020652 steps=  385 RMS= 0.92110E-03 Markov E=    -410.9606238     t=   748572.1
Qu     184716 E=     -409.5230281213 steps=  634 RMS= 0.83667E-03 Markov E=    -410.9606238     t=   748574.2
Qu     184717 E=     -402.1545457289 steps=  729 RMS= 0.78783E-03 Markov E=    -409.5230281     t=   748576.6
Qu     184718 E=     -409.5230179580 steps=  348 RMS= 0.84997E-03 Markov E=    -409.5230281     t=   748577.6
Qu     184719 E=     -409.5230129543 steps=  326 RMS= 0.85328E-03 Markov E=    -409.5230180     t=   748578.4
Qu     184720 E=     -400.4533101496 steps=  685 RMS= 0.94337E-03 Markov E=    -409.5230130     t=   748580.7
Qu     184721 E=     -399.0878484270 steps=  481 RMS= 0.97657E-03 Markov E=    -409.5230130     t=   748582.2
Qu     184722 E=     -399.8485560137 steps=  439 RMS= 0.96172E-03 Markov E=    -409.5230130     t=   748583.5
Qu     184723 E=     -402.3056249000 steps=  673 RMS= 0.93685E-03 Markov E=    -409.5230130     t=   748585.8
Qu     184724 E=     -394.4329779115 steps=  686 RMS= 0.62233E-03 Markov E=    -409.5230130     t=   748588.2
Qu     184725 E=     -402.3056200127 steps=  538 RMS= 0.99035E-03 Markov E=    -409.5230130     t=   748589.9
Qu     184726 E=     -397.4578286912 steps=  409 RMS= 0.86287E-03 Markov E=    -409.5230130     t=   748591.0
Qu     184727 E=     -392.1226364481 steps=  669 RMS= 0.92238E-03 Markov E=    -409.5230130     t=   748593.3
Qu     184728 E=     -402.3056183813 steps=  459 RMS= 0.74748E-03 Markov E=    -409.5230130     t=   748594.6
Qu     184729 E=     -405.2942316368 steps=  422 RMS= 0.92186E-03 Markov E=    -409.5230130     t=   748595.8
Qu     184730 E=     -387.5051267641 steps=  957 RMS= 0.46253E-03 Markov E=    -409.5230130     t=   748599.4
Qu     184731 E=     1569.2820092356 steps=  400 RMS= 0.82397E-03 Markov E=    -409.5230130     t=   748600.5
Qu     184732 E=     -399.0877128824 steps=  597 RMS= 0.99135E-03 Markov E=    -409.5230130     t=   748602.5
Qu     184733 E=     -403.1472179834 steps=  502 RMS= 0.85562E-03 Markov E=    -409.5230130     t=   748604.0
Qu     184734 E=     -400.2851190874 steps=  646 RMS= 0.58396E-03 Markov E=    -409.5230130     t=   748606.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184735  did not converge
Qu     184735 E=  1011014.7872105940 steps= 6418 RMS= 0.14437E-01 Markov E=    -409.5230130     t=   748636.1
Qu     184736 E=     -400.2851011518 steps=  612 RMS= 0.83902E-03 Markov E=    -409.5230130     t=   748638.1
Qu     184737 E=     -409.5230111734 steps=  346 RMS= 0.81615E-03 Markov E=    -409.5230130     t=   748639.0
Qu     184738 E=     -391.9894208260 steps=  907 RMS= 0.82622E-03 Markov E=    -409.5230112     t=   748642.3
Qu     184739 E=     -409.5230150875 steps=  350 RMS= 0.93059E-03 Markov E=    -409.5230112     t=   748643.3
Qu     184740 E=     -395.7176449774 steps= 1214 RMS= 0.92394E-03 Markov E=    -409.5230151     t=   748647.8
Qu     184741 E=     -404.1051062317 steps=  320 RMS= 0.86423E-03 Markov E=    -409.5230151     t=   748648.7
Qu     184742 E=     -381.5492450167 steps=  643 RMS= 0.87590E-03 Markov E=    -409.5230151     t=   748650.8
Qu     184743 E=     -401.1547834830 steps=  378 RMS= 0.87111E-03 Markov E=    -409.5230151     t=   748651.8
Qu     184744 E=     -389.2205586308 steps=  557 RMS= 0.98862E-03 Markov E=    -409.5230151     t=   748653.6
Qu     184745 E=     -386.8006877777 steps=  476 RMS= 0.94753E-03 Markov E=    -409.5230151     t=   748655.0
Qu     184746 E=     -384.3008372517 steps=  814 RMS= 0.81796E-03 Markov E=    -409.5230151     t=   748658.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184747  did not converge
Qu     184747 E=   419326.0652246693 steps= 8981 RMS= 0.61203E-02 Markov E=    -409.5230151     t=   748697.9
Qu     184748 E=     -398.5525436104 steps=  724 RMS= 0.98204E-03 Markov E=    -409.5230151     t=   748700.4
Qu     184749 E=     -385.9584242657 steps=  663 RMS= 0.90780E-03 Markov E=    -409.5230151     t=   748702.7
Qu     184750 E=     -400.2851166800 steps=  671 RMS= 0.73867E-03 Markov E=    -409.5230151     t=   748705.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     184751 E=     -399.8485606898 steps=  384 RMS= 0.88740E-03 Markov E=    -409.5230151     t=   748706.1
Qu     184752 E=     -386.1785677289 steps=  820 RMS= 0.79487E-03 Markov E=    -409.5230151     t=   748708.9
Qu     184753 E=     -399.8485504407 steps=  462 RMS= 0.91864E-03 Markov E=    -409.5230151     t=   748710.3
Qu     184754 E=     -409.5230180968 steps=  439 RMS= 0.77619E-03 Markov E=    -409.5230151     t=   748711.5
Qu     184755 E=     -399.8485495972 steps=  544 RMS= 0.97649E-03 Markov E=    -409.5230181     t=   748713.3
Qu     184756 E=     -403.1471209688 steps=  449 RMS= 0.87667E-03 Markov E=    -409.5230181     t=   748714.6
Qu     184757 E=     -409.9791540994 steps=  357 RMS= 0.89856E-03 Markov E=    -409.5230181     t=   748715.5
WARNING - Quench  184758  did not converge
Qu     184758 E=  1011793.8646590850 steps=10000 RMS=  1.9714     Markov E=    -409.9791541     t=   748760.9
Qu     184759 E=     -399.0109219507 steps=  417 RMS= 0.99294E-03 Markov E=    -409.9791541     t=   748762.1
Qu     184760 E=     -400.2891335030 steps=  572 RMS= 0.88572E-03 Markov E=    -409.9791541     t=   748763.9
Qu     184761 E=     -400.2851171192 steps=  774 RMS= 0.99768E-03 Markov E=    -409.9791541     t=   748766.7
Qu     184762 E=     -390.7694129869 steps=  790 RMS= 0.77257E-03 Markov E=    -409.9791541     t=   748769.5
Qu     184763 E=     -391.8080949795 steps=  675 RMS= 0.80388E-03 Markov E=    -409.9791541     t=   748771.7
Qu     184764 E=     -394.6020278657 steps=  649 RMS= 0.98330E-03 Markov E=    -409.9791541     t=   748773.8
Qu     184765 E=     -400.2850797354 steps=  625 RMS= 0.94890E-03 Markov E=    -409.9791541     t=   748775.9
Qu     184766 E=     -408.2546638457 steps=  321 RMS= 0.99490E-03 Markov E=    -409.9791541     t=   748776.7
Qu     184767 E=     -392.0316468742 steps=  616 RMS= 0.89264E-03 Markov E=    -409.9791541     t=   748778.7
WARNING - Quench  184768  did not converge
Qu     184768 E=  1014855.5381998600 steps=10000 RMS= 0.15054     Markov E=    -409.9791541     t=   748824.7
Qu     184769 E=     -400.2935419263 steps=  604 RMS= 0.78871E-03 Markov E=    -409.9791541     t=   748826.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184770  did not converge
Qu     184770 E=   407371.6446281892 steps= 8442 RMS= 0.51739E-01 Markov E=    -409.9791541     t=   748866.4
Qu     184771 E=     -409.5229655759 steps=  308 RMS= 0.98484E-03 Markov E=    -409.9791541     t=   748867.2
Qu     184772 E=     -399.0362435532 steps=  365 RMS= 0.88250E-03 Markov E=    -409.5229656     t=   748868.1
Qu     184773 E=     -399.8457900038 steps=  729 RMS= 0.90746E-03 Markov E=    -409.5229656     t=   748870.7
Qu     184774 E=     -390.3057964671 steps=  890 RMS= 0.95734E-03 Markov E=    -409.5229656     t=   748874.0
Qu     184775 E=     -409.7240288479 steps=  391 RMS= 0.93385E-03 Markov E=    -409.5229656     t=   748875.1
Qu     184776 E=     -409.7240314908 steps=  537 RMS= 0.97356E-03 Markov E=    -409.7240288     t=   748876.8
Qu     184777 E=     2109.0299504617 steps=  700 RMS= 0.66369E-03 Markov E=    -409.7240315     t=   748879.3
WARNING - Quench  184778  did not converge
Qu     184778 E=   942173.7235520076 steps=10000 RMS=  2.0531     Markov E=    -409.7240315     t=   748925.7
Qu     184779 E=     -385.7633477081 steps=  638 RMS= 0.84317E-03 Markov E=    -409.7240315     t=   748927.8
Qu     184780 E=     -382.9497040336 steps=  646 RMS= 0.99778E-03 Markov E=    -409.7240315     t=   748930.0
Qu     184781 E=     -399.2560151120 steps=  624 RMS= 0.96023E-03 Markov E=    -409.7240315     t=   748932.1
Qu     184782 E=     -409.8122135802 steps=  810 RMS= 0.84739E-03 Markov E=    -409.7240315     t=   748935.0
Qu     184783 E=     -396.3589502216 steps=  834 RMS= 0.95890E-03 Markov E=    -409.8122136     t=   748938.1
Qu     184784 E=     -407.1670079033 steps=  591 RMS= 0.72973E-03 Markov E=    -409.8122136     t=   748940.1
Qu     184785 E=     -401.8942696830 steps=  733 RMS= 0.95360E-03 Markov E=    -409.8122136     t=   748942.7
Qu     184786 E=     -391.7035761725 steps=  850 RMS= 0.81559E-03 Markov E=    -409.8122136     t=   748945.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184787  did not converge
Qu     184787 E=   418585.0565755461 steps= 5506 RMS= 0.22512E-01 Markov E=    -409.8122136     t=   748971.2
Qu     184788 E=     -399.2549632354 steps=  446 RMS= 0.91875E-03 Markov E=    -409.8122136     t=   748972.6
Qu     184789 E=     -398.5553331399 steps=  571 RMS= 0.89402E-03 Markov E=    -409.8122136     t=   748974.4
Qu     184790 E=     -403.4365883059 steps=  436 RMS= 0.96129E-03 Markov E=    -409.8122136     t=   748975.6
Qu     184791 E=     -410.1748667861 steps=  320 RMS= 0.98473E-03 Markov E=    -409.8122136     t=   748976.5
Qu     184792 E=     5237.3238736834 steps=  784 RMS= 0.80085E-03 Markov E=    -410.1748668     t=   748979.2
Qu     184793 E=     -410.1748610903 steps=  320 RMS= 0.99844E-03 Markov E=    -410.1748668     t=   748980.0
Qu     184794 E=     -399.6912027069 steps=  487 RMS= 0.90875E-03 Markov E=    -410.1748611     t=   748981.4
Qu     184795 E=     -391.0901016449 steps=  570 RMS= 0.91390E-03 Markov E=    -410.1748611     t=   748983.3
Qu     184796 E=     -410.1748565171 steps=  374 RMS= 0.99084E-03 Markov E=    -410.1748611     t=   748984.3
Qu     184797 E=     -407.0658422165 steps=  414 RMS= 0.90464E-03 Markov E=    -410.1748565     t=   748985.4
Qu     184798 E=     -409.7240276606 steps=  445 RMS= 0.73721E-03 Markov E=    -410.1748565     t=   748986.7
Qu     184799 E=     -393.6006305751 steps=  893 RMS= 0.97784E-03 Markov E=    -409.7240277     t=   748989.9
Qu     184800 E=     -409.7240098795 steps=  306 RMS= 0.88696E-03 Markov E=    -409.7240277     t=   748990.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     184801 E=     -392.5910653866 steps=  655 RMS= 0.91665E-03 Markov E=    -409.7240099     t=   748993.0
Qu     184802 E=     -410.1748577360 steps=  328 RMS= 0.88005E-03 Markov E=    -409.7240099     t=   748993.8
Qu     184803 E=     -406.6837606149 steps=  610 RMS= 0.92649E-03 Markov E=    -410.1748577     t=   748995.9
Qu     184804 E=     -381.0470653409 steps=  666 RMS= 0.95009E-03 Markov E=    -410.1748577     t=   748998.2
Qu     184805 E=     -410.1748676084 steps=  358 RMS= 0.86239E-03 Markov E=    -410.1748577     t=   748999.2
Qu     184806 E=     -407.6537513552 steps=  331 RMS= 0.87204E-03 Markov E=    -410.1748676     t=   749000.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184807  did not converge
Qu     184807 E=   407376.3745415352 steps= 4640 RMS= 0.65787E-02 Markov E=    -410.1748676     t=   749021.6
Qu     184808 E=     -410.1748559958 steps=  385 RMS= 0.84548E-03 Markov E=    -410.1748676     t=   749022.7
Qu     184809 E=     -410.1748462151 steps=  309 RMS= 0.95545E-03 Markov E=    -410.1748560     t=   749023.4
Qu     184810 E=     -403.4365939850 steps=  490 RMS= 0.87468E-03 Markov E=    -410.1748462     t=   749025.0
Qu     184811 E=     -409.7240302540 steps=  469 RMS= 0.77377E-03 Markov E=    -410.1748462     t=   749026.4
Qu     184812 E=     -396.4641275697 steps=  329 RMS= 0.91042E-03 Markov E=    -409.7240303     t=   749027.3
Qu     184813 E=     -409.7240266139 steps=  569 RMS= 0.87687E-03 Markov E=    -409.7240303     t=   749029.1
Qu     184814 E=     -399.6911950047 steps=  503 RMS= 0.96969E-03 Markov E=    -409.7240266     t=   749030.6
Qu     184815 E=     -395.8612542836 steps=  507 RMS= 0.94515E-03 Markov E=    -409.7240266     t=   749032.2
Qu     184816 E=     -390.5742556917 steps=  503 RMS= 0.67457E-03 Markov E=    -409.7240266     t=   749033.7
Qu     184817 E=     -403.1499778955 steps=  429 RMS= 0.86914E-03 Markov E=    -409.7240266     t=   749035.0
Qu     184818 E=     -409.7240079363 steps=  337 RMS= 0.99890E-03 Markov E=    -409.7240266     t=   749035.8
Qu     184819 E=     -402.4563436390 steps=  776 RMS= 0.81853E-03 Markov E=    -409.7240079     t=   749038.6
Qu     184820 E=     -403.4365747459 steps=  435 RMS= 0.90719E-03 Markov E=    -409.7240079     t=   749039.8
Qu     184821 E=     -409.7240225446 steps=  310 RMS= 0.97146E-03 Markov E=    -409.7240079     t=   749040.6
Qu     184822 E=     -402.8219050149 steps=  607 RMS= 0.92260E-03 Markov E=    -409.7240225     t=   749042.6
Qu     184823 E=     -409.7240249480 steps=  401 RMS= 0.77715E-03 Markov E=    -409.7240225     t=   749043.8
WARNING - Quench  184824  did not converge
Qu     184824 E=   912828.5463688839 steps=10000 RMS= 0.56480     Markov E=    -409.7240249     t=   749090.1
Qu     184825 E=     -398.9981551192 steps=  712 RMS= 0.68105E-03 Markov E=    -409.7240249     t=   749092.6
Qu     184826 E=     -399.2549696622 steps=  573 RMS= 0.91284E-03 Markov E=    -409.7240249     t=   749094.4
Qu     184827 E=     -403.2499601462 steps=  636 RMS= 0.90409E-03 Markov E=    -409.7240249     t=   749096.6
Qu     184828 E=     -399.2549475284 steps=  384 RMS= 0.91226E-03 Markov E=    -409.7240249     t=   749097.6
Qu     184829 E=     -396.1277955160 steps=  631 RMS= 0.70439E-03 Markov E=    -409.7240249     t=   749099.7
Qu     184830 E=     -399.6912006764 steps=  655 RMS= 0.74000E-03 Markov E=    -409.7240249     t=   749102.0
Qu     184831 E=     -401.7864333520 steps=  814 RMS= 0.97335E-03 Markov E=    -409.7240249     t=   749105.0
Qu     184832 E=     -398.5947734924 steps=  710 RMS= 0.99952E-03 Markov E=    -409.7240249     t=   749107.4
Qu     184833 E=     -392.5867722116 steps=  501 RMS= 0.92934E-03 Markov E=    -409.7240249     t=   749109.0
Qu     184834 E=     -406.6725585444 steps=  331 RMS= 0.70078E-03 Markov E=    -409.7240249     t=   749109.8
Qu     184835 E=     3319.1048145514 steps=  790 RMS= 0.73973E-03 Markov E=    -409.7240249     t=   749112.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184836  did not converge
Qu     184836 E=   426668.9258678493 steps= 7034 RMS= 0.87999E-02 Markov E=    -409.7240249     t=   749144.2
Qu     184837 E=     -399.5447387693 steps=  782 RMS= 0.71529E-03 Markov E=    -409.7240249     t=   749147.0
Qu     184838 E=     -386.8924782426 steps=  560 RMS= 0.99219E-03 Markov E=    -409.7240249     t=   749148.8
Qu     184839 E=     -383.8285069709 steps=  501 RMS= 0.96705E-03 Markov E=    -409.7240249     t=   749150.3
Qu     184840 E=     -398.9909146928 steps=  605 RMS= 0.77739E-03 Markov E=    -409.7240249     t=   749152.3
Qu     184841 E=     -409.7240165414 steps=  426 RMS= 0.93518E-03 Markov E=    -409.7240249     t=   749153.5
Qu     184842 E=     -409.7240263312 steps=  439 RMS= 0.90053E-03 Markov E=    -409.7240165     t=   749154.7
Qu     184843 E=     -398.3749954684 steps=  589 RMS= 0.93014E-03 Markov E=    -409.7240263     t=   749156.7
Qu     184844 E=     -409.7239837531 steps=  322 RMS= 0.98188E-03 Markov E=    -409.7240263     t=   749157.5
Qu     184845 E=     -409.7240093311 steps=  321 RMS= 0.95299E-03 Markov E=    -409.7239838     t=   749158.3
Qu     184846 E=     -401.5516527351 steps= 1036 RMS= 0.94470E-03 Markov E=    -409.7240093     t=   749162.4
Qu     184847 E=     -384.7925818080 steps=  744 RMS= 0.92663E-03 Markov E=    -409.7240093     t=   749165.0
WARNING - Quench  184848  did not converge
Qu     184848 E=   602268.2936015648 steps=10000 RMS=  2.4257     Markov E=    -409.7240093     t=   749211.2
Qu     184849 E=     -405.9596493313 steps=  589 RMS= 0.65091E-03 Markov E=    -409.7240093     t=   749213.1
Qu     184850 E=     -402.4774340604 steps=  433 RMS= 0.97836E-03 Markov E=    -409.7240093     t=   749214.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
WARNING - Quench  184851  did not converge
Qu     184851 E=   912829.1280315765 steps=10000 RMS=  2.2247     Markov E=    -409.7240093     t=   749260.6
Qu     184852 E=     -390.2456261874 steps=  590 RMS= 0.85811E-03 Markov E=    -409.7240093     t=   749262.5
Qu     184853 E=     -403.2499551881 steps=  408 RMS= 0.88259E-03 Markov E=    -409.7240093     t=   749263.7
Qu     184854 E=     -409.7240309751 steps=  570 RMS= 0.95438E-03 Markov E=    -409.7240093     t=   749265.5
Qu     184855 E=     -384.8575348820 steps=  554 RMS= 0.84221E-03 Markov E=    -409.7240310     t=   749267.3
Qu     184856 E=     -406.6557912268 steps=  352 RMS= 0.83927E-03 Markov E=    -409.7240310     t=   749268.3
Qu     184857 E=     -398.5554029978 steps=  551 RMS= 0.84385E-03 Markov E=    -409.7240310     t=   749270.0
Qu     184858 E=     -410.1748562255 steps=  406 RMS= 0.88020E-03 Markov E=    -409.7240310     t=   749271.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184859  did not converge
Qu     184859 E=   405171.8035043377 steps= 7946 RMS= 0.40838E-02 Markov E=    -410.1748562     t=   749308.0
Qu     184860 E=     -400.6438185471 steps=  323 RMS= 0.83364E-03 Markov E=    -410.1748562     t=   749308.9
Qu     184861 E=     -399.2537154137 steps=  654 RMS= 0.83603E-03 Markov E=    -410.1748562     t=   749311.1
Qu     184862 E=     -410.1748512429 steps=  357 RMS= 0.88510E-03 Markov E=    -410.1748562     t=   749312.0
Qu     184863 E=     -410.1748628965 steps=  343 RMS= 0.97721E-03 Markov E=    -410.1748512     t=   749312.9
Qu     184864 E=     -410.1748437808 steps=  340 RMS= 0.92945E-03 Markov E=    -410.1748629     t=   749313.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184865  did not converge
Qu     184865 E=   943185.2528292189 steps= 4408 RMS= 0.12843E-01 Markov E=    -410.1748438     t=   749334.1
Qu     184866 E=     -402.2805955654 steps=  784 RMS= 0.73320E-03 Markov E=    -410.1748438     t=   749337.0
Qu     184867 E=     -398.9972610463 steps=  672 RMS= 0.98462E-03 Markov E=    -410.1748438     t=   749339.2
Qu     184868 E=     -402.4774545230 steps=  611 RMS= 0.96856E-03 Markov E=    -410.1748438     t=   749341.3
Qu     184869 E=     -410.1748719691 steps=  335 RMS= 0.85457E-03 Markov E=    -410.1748438     t=   749342.2
Qu     184870 E=     -386.2298527632 steps=  611 RMS= 0.96995E-03 Markov E=    -410.1748720     t=   749344.2
Qu     184871 E=     -399.6912081008 steps=  797 RMS= 0.71081E-03 Markov E=    -410.1748720     t=   749347.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184872  did not converge
Qu     184872 E=  1420744.7168983090 steps= 4293 RMS= 0.10684E-01 Markov E=    -410.1748720     t=   749366.9
Qu     184873 E=     -409.7240221037 steps=  387 RMS= 0.92274E-03 Markov E=    -410.1748720     t=   749368.0
Qu     184874 E=     4002.8656494503 steps=  602 RMS= 0.93954E-03 Markov E=    -409.7240221     t=   749369.9
WARNING - Quench  184875  did not converge
Qu     184875 E=   971345.6092590928 steps=10000 RMS= 0.25260     Markov E=    -409.7240221     t=   749416.9
Qu     184876 E=     -409.7240169680 steps=  325 RMS= 0.96884E-03 Markov E=    -409.7240221     t=   749417.8
Qu     184877 E=     -409.7240136604 steps=  295 RMS= 0.87452E-03 Markov E=    -409.7240170     t=   749418.5
Qu     184878 E=     -402.8121077572 steps=  867 RMS= 0.96356E-03 Markov E=    -409.7240137     t=   749421.7
Qu     184879 E=     -406.6837348665 steps=  368 RMS= 0.93263E-03 Markov E=    -409.7240137     t=   749422.7
Qu     184880 E=     3320.4496167044 steps=  647 RMS= 0.94130E-03 Markov E=    -409.7240137     t=   749424.9
Qu     184881 E=     -406.7792030724 steps=  390 RMS= 0.80511E-03 Markov E=    -409.7240137     t=   749426.0
Qu     184882 E=     -392.9824213211 steps=  718 RMS= 0.88802E-03 Markov E=    -409.7240137     t=   749428.5
Qu     184883 E=     -399.6911904247 steps=  530 RMS= 0.86649E-03 Markov E=    -409.7240137     t=   749430.1
WARNING - Quench  184884  did not converge
Qu     184884 E=  1063063.2313002330 steps=10000 RMS= 0.18523     Markov E=    -409.7240137     t=   749475.4
Qu     184885 E=     -399.2549592694 steps=  519 RMS= 0.99936E-03 Markov E=    -409.7240137     t=   749477.0
Qu     184886 E=     -409.7240051736 steps=  400 RMS= 0.92174E-03 Markov E=    -409.7240137     t=   749478.2
Qu     184887 E=     -409.7240169187 steps=  355 RMS= 0.68457E-03 Markov E=    -409.7240052     t=   749479.1
Qu     184888 E=     -398.3754844040 steps=  445 RMS= 0.91535E-03 Markov E=    -409.7240169     t=   749480.4
Qu     184889 E=     -409.7240323308 steps=  623 RMS= 0.98568E-03 Markov E=    -409.7240169     t=   749482.5
Qu     184890 E=     -399.6911998181 steps=  608 RMS= 0.98016E-03 Markov E=    -409.7240323     t=   749484.5
Qu     184891 E=     -402.8121009023 steps=  511 RMS= 0.92907E-03 Markov E=    -409.7240323     t=   749486.1
Qu     184892 E=     -410.4024505889 steps=  376 RMS= 0.95366E-03 Markov E=    -409.7240323     t=   749487.1
Qu     184893 E=     -402.1283381626 steps=  361 RMS= 0.74799E-03 Markov E=    -410.4024506     t=   749488.0
Qu     184894 E=     -406.9063612292 steps=  447 RMS= 0.86340E-03 Markov E=    -410.4024506     t=   749489.4
Qu     184895 E=     -392.8919641958 steps=  737 RMS= 0.96080E-03 Markov E=    -410.4024506     t=   749491.8
Qu     184896 E=     -406.7258503544 steps=  493 RMS= 0.82619E-03 Markov E=    -410.4024506     t=   749493.3
Qu     184897 E=     -406.7258772432 steps=  604 RMS= 0.87387E-03 Markov E=    -410.4024506     t=   749495.3
Qu     184898 E=     -410.4024514563 steps=  379 RMS= 0.77323E-03 Markov E=    -410.4024506     t=   749496.4
Qu     184899 E=     -410.4024447591 steps=  348 RMS= 0.93425E-03 Markov E=    -410.4024515     t=   749497.3
Qu     184900 E=     -391.6798762908 steps=  503 RMS= 0.99840E-03 Markov E=    -410.4024448     t=   749498.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     184901 E=     -406.8444484344 steps=  364 RMS= 0.89027E-03 Markov E=    -410.4024448     t=   749499.8
Qu     184902 E=     -394.7548941028 steps=  724 RMS= 0.91874E-03 Markov E=    -410.4024448     t=   749502.3
Qu     184903 E=     -406.7258592703 steps=  502 RMS= 0.84538E-03 Markov E=    -410.4024448     t=   749503.9
Qu     184904 E=     -407.2208902824 steps=  595 RMS= 0.82109E-03 Markov E=    -410.4024448     t=   749505.8
Qu     184905 E=     -402.5581483964 steps=  400 RMS= 0.83227E-03 Markov E=    -410.4024448     t=   749506.9
Qu     184906 E=     -402.0990906873 steps=  560 RMS= 0.86718E-03 Markov E=    -410.4024448     t=   749508.7
Qu     184907 E=     -409.7066389980 steps=  352 RMS= 0.90245E-03 Markov E=    -410.4024448     t=   749509.7
Qu     184908 E=     -396.4714683370 steps=  372 RMS= 0.80287E-03 Markov E=    -410.4024448     t=   749510.7
Qu     184909 E=     -406.7258581358 steps=  394 RMS= 0.98873E-03 Markov E=    -410.4024448     t=   749511.8
Qu     184910 E=     -410.4024350036 steps=  365 RMS= 0.99719E-03 Markov E=    -410.4024448     t=   749512.7
Qu     184911 E=     -406.2109779816 steps=  335 RMS= 0.98976E-03 Markov E=    -410.4024350     t=   749513.6
Qu     184912 E=     -407.2208618820 steps=  493 RMS= 0.98015E-03 Markov E=    -410.4024350     t=   749515.1
Qu     184913 E=     -393.8380553148 steps=  685 RMS= 0.83197E-03 Markov E=    -410.4024350     t=   749517.5
Qu     184914 E=     -406.7258755979 steps=  549 RMS= 0.85360E-03 Markov E=    -410.4024350     t=   749519.2
Qu     184915 E=     -401.8348090838 steps=  343 RMS= 0.92373E-03 Markov E=    -410.4024350     t=   749520.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184916  did not converge
Qu     184916 E=     -390.4998124982 steps=  993 RMS= 0.39206E-01 Markov E=    -410.4024350     t=   749523.6
Qu     184917 E=     -392.3866251949 steps=  478 RMS= 0.96926E-03 Markov E=    -410.4024350     t=   749525.1
Qu     184918 E=     -401.5270586282 steps=  445 RMS= 0.78394E-03 Markov E=    -410.4024350     t=   749526.3
Qu     184919 E=     -391.2878985462 steps=  699 RMS= 0.90972E-03 Markov E=    -410.4024350     t=   749528.7
Qu     184920 E=     -393.9698942544 steps=  554 RMS= 0.98399E-03 Markov E=    -410.4024350     t=   749530.5
Qu     184921 E=     -408.1360019375 steps=  328 RMS= 0.87319E-03 Markov E=    -410.4024350     t=   749531.4
Qu     184922 E=     -397.0184714035 steps=  488 RMS= 0.97908E-03 Markov E=    -410.4024350     t=   749532.8
Qu     184923 E=     -406.7258091351 steps=  429 RMS= 0.93093E-03 Markov E=    -410.4024350     t=   749534.0
Qu     184924 E=     -394.8605478509 steps=  686 RMS= 0.85858E-03 Markov E=    -410.4024350     t=   749536.4
Qu     184925 E=     -404.0132353781 steps=  801 RMS= 0.92217E-03 Markov E=    -410.4024350     t=   749539.2
Qu     184926 E=     -410.4024490249 steps=  358 RMS= 0.88675E-03 Markov E=    -410.4024350     t=   749540.1
Qu     184927 E=     -410.4024517235 steps=  332 RMS= 0.81442E-03 Markov E=    -410.4024490     t=   749541.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184928  did not converge
Qu     184928 E=     -383.2867463470 steps=  988 RMS= 0.51120E+08 Markov E=    -410.4024517     t=   749544.6
Qu     184929 E=     -402.5581389754 steps=  505 RMS= 0.97978E-03 Markov E=    -410.4024517     t=   749546.2
Qu     184930 E=     -406.7258728411 steps=  395 RMS= 0.91560E-03 Markov E=    -410.4024517     t=   749547.3
Qu     184931 E=     -406.7258731976 steps=  508 RMS= 0.98733E-03 Markov E=    -410.4024517     t=   749548.9
Qu     184932 E=     -406.7258336246 steps=  385 RMS= 0.98212E-03 Markov E=    -410.4024517     t=   749549.9
Qu     184933 E=     -406.7258662599 steps=  429 RMS= 0.94877E-03 Markov E=    -410.4024517     t=   749551.2
Qu     184934 E=     -406.7258672287 steps=  559 RMS= 0.97073E-03 Markov E=    -406.7258663     t=   749553.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184935  did not converge
Qu     184935 E=     -388.1110708721 steps=  980 RMS= 0.95638E-01 Markov E=    -406.7258672     t=   749556.8
Qu     184936 E=     -410.4024290882 steps=  338 RMS= 0.81861E-03 Markov E=    -406.7258672     t=   749557.6
Qu     184937 E=     -406.7258503038 steps=  350 RMS= 0.91580E-03 Markov E=    -410.4024291     t=   749558.6
Qu     184938 E=     -406.7257883561 steps=  375 RMS= 0.97530E-03 Markov E=    -410.4024291     t=   749559.6
Qu     184939 E=     -410.8916106927 steps=  786 RMS= 0.85953E-03 Markov E=    -410.4024291     t=   749562.4
Qu     184940 E=     -410.8916088449 steps=  337 RMS= 0.63892E-03 Markov E=    -410.8916107     t=   749563.3
Qu     184941 E=     -387.7103662608 steps=  484 RMS= 0.94874E-03 Markov E=    -410.8916088     t=   749564.7
Qu     184942 E=     -401.7182282237 steps=  457 RMS= 0.88158E-03 Markov E=    -410.8916088     t=   749566.0
Qu     184943 E=     -409.3835029316 steps=  413 RMS= 0.68911E-03 Markov E=    -410.8916088     t=   749567.2
Qu     184944 E=     -406.7431902807 steps=  446 RMS= 0.72616E-03 Markov E=    -409.3835029     t=   749568.5
Qu     184945 E=     -403.2729564129 steps=  644 RMS= 0.87858E-03 Markov E=    -406.7431903     t=   749570.6
Qu     184946 E=     -396.4621970899 steps=  767 RMS= 0.94714E-03 Markov E=    -406.7431903     t=   749573.4
Qu     184947 E=     -406.7431916563 steps=  518 RMS= 0.80342E-03 Markov E=    -406.7431903     t=   749575.0
Qu     184948 E=     -406.7431920974 steps=  607 RMS= 0.86766E-03 Markov E=    -406.7431917     t=   749577.0
Qu     184949 E=     -407.2683873216 steps=  623 RMS= 0.76556E-03 Markov E=    -406.7431921     t=   749579.1
Qu     184950 E=     -407.2686500054 steps=  599 RMS= 0.81360E-03 Markov E=    -407.2683873     t=   749581.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     184951 E=     -407.2683837804 steps=  573 RMS= 0.85745E-03 Markov E=    -407.2686500     t=   749582.9
Qu     184952 E=     -407.2683954828 steps=  741 RMS= 0.96196E-03 Markov E=    -407.2683838     t=   749585.5
Qu     184953 E=     -399.7016146024 steps=  496 RMS= 0.96256E-03 Markov E=    -407.2683955     t=   749587.1
Qu     184954 E=     -407.2683787922 steps=  389 RMS= 0.85873E-03 Markov E=    -407.2683955     t=   749588.1
Qu     184955 E=     -404.3039970991 steps=  403 RMS= 0.85231E-03 Markov E=    -407.2683788     t=   749589.3
Qu     184956 E=     -407.2683881826 steps=  500 RMS= 0.98544E-03 Markov E=    -407.2683788     t=   749590.8
Qu     184957 E=     -407.2683807762 steps=  545 RMS= 0.97397E-03 Markov E=    -407.2683882     t=   749592.5
Qu     184958 E=     -407.2683801924 steps=  482 RMS= 0.96119E-03 Markov E=    -407.2683808     t=   749594.0
Qu     184959 E=     -407.2683420824 steps=  345 RMS= 0.91595E-03 Markov E=    -407.2683802     t=   749594.9
Qu     184960 E=     -407.2683849916 steps=  535 RMS= 0.86455E-03 Markov E=    -407.2683421     t=   749596.6
Qu     184961 E=     -403.1791501788 steps=  390 RMS= 0.88123E-03 Markov E=    -407.2683850     t=   749597.7
Qu     184962 E=     -399.3328145922 steps=  578 RMS= 0.97479E-03 Markov E=    -407.2683850     t=   749599.6
Qu     184963 E=     -394.7101551807 steps=  606 RMS= 0.57361E-03 Markov E=    -407.2683850     t=   749601.5
Qu     184964 E=     3310.5328189688 steps=  745 RMS= 0.65509E-03 Markov E=    -407.2683850     t=   749604.2
Qu     184965 E=     -407.2683949878 steps=  458 RMS= 0.87451E-03 Markov E=    -407.2683850     t=   749605.5
Qu     184966 E=     -391.7062769329 steps=  485 RMS= 0.90298E-03 Markov E=    -407.2683950     t=   749607.0
Qu     184967 E=     -400.0956326529 steps=  423 RMS= 0.96292E-03 Markov E=    -407.2683950     t=   749608.1
Qu     184968 E=     -404.6580396335 steps=  388 RMS= 0.86132E-03 Markov E=    -407.2683950     t=   749609.2
Qu     184969 E=     -407.2683799742 steps=  443 RMS= 0.96158E-03 Markov E=    -407.2683950     t=   749610.4
Qu     184970 E=     -409.8827639977 steps=  281 RMS= 0.99065E-03 Markov E=    -407.2683800     t=   749611.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  184971  did not converge
Qu     184971 E=  1027276.3907948460 steps= 8540 RMS= 0.81459E-01 Markov E=    -409.8827640     t=   749650.5
Qu     184972 E=     -407.2683929667 steps=  668 RMS= 0.86847E-03 Markov E=    -409.8827640     t=   749652.7
Qu     184973 E=     -398.8118455013 steps=  652 RMS= 0.91625E-03 Markov E=    -409.8827640     t=   749654.9
Qu     184974 E=     -409.8827636436 steps=  319 RMS= 0.93661E-03 Markov E=    -409.8827640     t=   749655.8
Qu     184975 E=     -407.2685739417 steps=  606 RMS= 0.97781E-03 Markov E=    -409.8827636     t=   749657.7
Qu     184976 E=     -403.3679251725 steps=  442 RMS= 0.93420E-03 Markov E=    -409.8827636     t=   749659.0
Qu     184977 E=     -404.6580848508 steps=  467 RMS= 0.85776E-03 Markov E=    -409.8827636     t=   749660.4
Qu     184978 E=     -407.3120921210 steps=  647 RMS= 0.86914E-03 Markov E=    -409.8827636     t=   749662.6
Qu     184979 E=     -398.4660525566 steps=  609 RMS= 0.95405E-03 Markov E=    -409.8827636     t=   749664.6
Qu     184980 E=     -407.2683874663 steps=  703 RMS= 0.82062E-03 Markov E=    -409.8827636     t=   749667.0
Qu     184981 E=     -407.2683673871 steps=  758 RMS= 0.96480E-03 Markov E=    -409.8827636     t=   749669.7
Qu     184982 E=     -407.3125607806 steps=  748 RMS= 0.72355E-03 Markov E=    -409.8827636     t=   749672.3
Qu     184983 E=     -398.8247170012 steps=  835 RMS= 0.97668E-03 Markov E=    -409.8827636     t=   749675.2
Qu     184984 E=     -409.8827676111 steps=  324 RMS= 0.86000E-03 Markov E=    -409.8827636     t=   749676.1
Qu     184985 E=     -407.2683870587 steps=  402 RMS= 0.67070E-03 Markov E=    -409.8827676     t=   749677.2
Qu     184986 E=     -407.2683868277 steps=  525 RMS= 0.90950E-03 Markov E=    -409.8827676     t=   749678.8
Qu     184987 E=     -407.2683829267 steps=  557 RMS= 0.99596E-03 Markov E=    -407.2683868     t=   749680.6
Qu     184988 E=     -407.2684004641 steps=  619 RMS= 0.73571E-03 Markov E=    -407.2683829     t=   749682.7
Qu     184989 E=     -409.8827703892 steps=  378 RMS= 0.94533E-03 Markov E=    -407.2684005     t=   749683.7
Qu     184990 E=     -389.3117599154 steps=  699 RMS= 0.71863E-03 Markov E=    -409.8827704     t=   749686.1
Qu     184991 E=     -393.6748362087 steps=  547 RMS= 0.74626E-03 Markov E=    -409.8827704     t=   749687.8
Qu     184992 E=     -399.4332692486 steps=  377 RMS= 0.95549E-03 Markov E=    -409.8827704     t=   749688.8
Qu     184993 E=     -402.8224679421 steps=  601 RMS= 0.86529E-03 Markov E=    -409.8827704     t=   749690.8
Qu     184994 E=     -409.8827608800 steps=  324 RMS= 0.94951E-03 Markov E=    -409.8827704     t=   749691.7
Qu     184995 E=     -409.8827655402 steps=  411 RMS= 0.94690E-03 Markov E=    -409.8827609     t=   749692.8
Qu     184996 E=     -401.6925631146 steps=  461 RMS= 0.93634E-03 Markov E=    -409.8827655     t=   749694.2
Qu     184997 E=     -407.2683929789 steps=  570 RMS= 0.82341E-03 Markov E=    -409.8827655     t=   749696.0
Qu     184998 E=     -409.8827617455 steps=  290 RMS= 0.92621E-03 Markov E=    -409.8827655     t=   749696.7
Qu     184999 E=     -399.0824550230 steps=  837 RMS= 0.75048E-03 Markov E=    -409.8827617     t=   749699.7
Qu     185000 E=     -398.8226780461 steps=  739 RMS= 0.89940E-03 Markov E=    -409.8827617     t=   749702.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     185001 E=     -407.2683557363 steps=  550 RMS= 0.99696E-03 Markov E=    -409.8827617     t=   749704.1
Qu     185002 E=     -401.7522874623 steps=  539 RMS= 0.69304E-03 Markov E=    -409.8827617     t=   749705.8
WARNING - Quench  185003  did not converge
Qu     185003 E=  1219232.1879983820 steps=10000 RMS= 0.30297     Markov E=    -409.8827617     t=   749751.3
Qu     185004 E=     -401.9480637498 steps=  714 RMS= 0.47884E-03 Markov E=    -409.8827617     t=   749753.9
Qu     185005 E=     -403.1791875606 steps=  417 RMS= 0.85793E-03 Markov E=    -409.8827617     t=   749755.0
Qu     185006 E=     -403.1791600651 steps=  381 RMS= 0.95555E-03 Markov E=    -409.8827617     t=   749756.0
Qu     185007 E=     -396.5027936163 steps=  812 RMS= 0.95861E-03 Markov E=    -409.8827617     t=   749759.0
Qu     185008 E=     -407.5285513132 steps=  340 RMS= 0.98094E-03 Markov E=    -409.8827617     t=   749759.9
Qu     185009 E=     -402.8182153671 steps=  479 RMS= 0.98202E-03 Markov E=    -409.8827617     t=   749761.3
Qu     185010 E=     -409.5199040927 steps=  388 RMS= 0.89458E-03 Markov E=    -409.8827617     t=   749762.4
Qu     185011 E=     -392.2102631572 steps=  980 RMS= 0.79916E-03 Markov E=    -409.5199041     t=   749766.1
Qu     185012 E=     -399.7337668183 steps=  548 RMS= 0.81920E-03 Markov E=    -409.5199041     t=   749767.8
Qu     185013 E=     -382.4060183701 steps=  697 RMS= 0.94647E-03 Markov E=    -409.5199041     t=   749770.3
Qu     185014 E=     -392.8682782465 steps=  799 RMS= 0.98067E-03 Markov E=    -409.5199041     t=   749773.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185015  did not converge
Qu     185015 E=  1063707.7166724960 steps= 6699 RMS= 0.50000E-01 Markov E=    -409.5199041     t=   749805.4
Qu     185016 E=     -397.4924595816 steps=  835 RMS= 0.95905E-03 Markov E=    -409.5199041     t=   749808.4
Qu     185017 E=     -409.5198964449 steps=  331 RMS= 0.86702E-03 Markov E=    -409.5199041     t=   749809.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185018  did not converge
Qu     185018 E=   912829.6675208755 steps= 7735 RMS= 0.47192E-01 Markov E=    -409.5198964     t=   749845.8
Qu     185019 E=     -389.8656779443 steps=  615 RMS= 0.97968E-03 Markov E=    -409.5198964     t=   749847.8
Qu     185020 E=     -406.6192990444 steps=  628 RMS= 0.97121E-03 Markov E=    -409.5198964     t=   749849.9
Qu     185021 E=     -407.1330577280 steps=  346 RMS= 0.96518E-03 Markov E=    -409.5198964     t=   749850.8
Qu     185022 E=     -395.6868075329 steps=  757 RMS= 0.90320E-03 Markov E=    -407.1330577     t=   749853.5
Qu     185023 E=     -405.9475427571 steps=  478 RMS= 0.91426E-03 Markov E=    -407.1330577     t=   749854.9
Qu     185024 E=     -401.5714968632 steps=  450 RMS= 0.73034E-03 Markov E=    -407.1330577     t=   749856.2
Qu     185025 E=     -407.1330670376 steps=  382 RMS= 0.67582E-03 Markov E=    -407.1330577     t=   749857.3
Qu     185026 E=     -404.3756611918 steps=  613 RMS= 0.90934E-03 Markov E=    -407.1330670     t=   749859.3
Qu     185027 E=     3323.6118950833 steps=  820 RMS= 0.85504E-03 Markov E=    -407.1330670     t=   749862.2
Qu     185028 E=     -399.5347429699 steps=  452 RMS= 0.96370E-03 Markov E=    -407.1330670     t=   749863.6
Qu     185029 E=     -407.1330144775 steps=  312 RMS= 0.87387E-03 Markov E=    -407.1330670     t=   749864.4
Qu     185030 E=     -407.5271058918 steps=  303 RMS= 0.74323E-03 Markov E=    -407.1330145     t=   749865.1
Qu     185031 E=     -399.0542341261 steps=  460 RMS= 0.94943E-03 Markov E=    -407.5271059     t=   749866.5
Qu     185032 E=     -396.0022127090 steps=  771 RMS= 0.99695E-03 Markov E=    -407.5271059     t=   749869.2
Qu     185033 E=     -407.5270989402 steps=  353 RMS= 0.91894E-03 Markov E=    -407.5271059     t=   749870.1
Qu     185034 E=     -404.9812212203 steps=  335 RMS= 0.84731E-03 Markov E=    -407.5270989     t=   749871.0
Qu     185035 E=     -402.2457648689 steps=  489 RMS= 0.96934E-03 Markov E=    -404.9812212     t=   749872.5
Qu     185036 E=     -407.5270984463 steps=  290 RMS= 0.93018E-03 Markov E=    -404.9812212     t=   749873.2
Qu     185037 E=     -407.5270902434 steps=  298 RMS= 0.93174E-03 Markov E=    -407.5270984     t=   749874.0
Qu     185038 E=     -389.2882297407 steps=  815 RMS= 0.99212E-03 Markov E=    -407.5270902     t=   749876.8
Qu     185039 E=     -401.9743985554 steps=  553 RMS= 0.92201E-03 Markov E=    -407.5270902     t=   749878.6
Qu     185040 E=     -407.7717945450 steps=  413 RMS= 0.87910E-03 Markov E=    -407.5270902     t=   749879.8
Qu     185041 E=     -393.6265511649 steps=  507 RMS= 0.71493E-03 Markov E=    -407.7717945     t=   749881.3
Qu     185042 E=     -393.2122163593 steps=  609 RMS= 0.82395E-03 Markov E=    -407.7717945     t=   749883.3
Qu     185043 E=     -404.3756526552 steps=  660 RMS= 0.87219E-03 Markov E=    -407.7717945     t=   749885.5
Qu     185044 E=     -407.7717832875 steps=  292 RMS= 0.87899E-03 Markov E=    -407.7717945     t=   749886.3
Qu     185045 E=     -407.2457747361 steps=  766 RMS= 0.90016E-03 Markov E=    -407.7717833     t=   749889.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185046  did not converge
Qu     185046 E=  1455094.3131545530 steps= 8512 RMS= 0.37383E-01 Markov E=    -407.7717833     t=   749927.3
Qu     185047 E=     -404.3756519328 steps=  430 RMS= 0.89701E-03 Markov E=    -407.7717833     t=   749928.5
Qu     185048 E=     -404.3788920229 steps=  766 RMS= 0.98790E-03 Markov E=    -404.3756519     t=   749931.2
Qu     185049 E=     -404.3756530413 steps=  395 RMS= 0.90601E-03 Markov E=    -404.3788920     t=   749932.3
Qu     185050 E=     -404.3756068289 steps=  373 RMS= 0.93194E-03 Markov E=    -404.3756530     t=   749933.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     185051 E=     -401.3253775693 steps=  415 RMS= 0.89859E-03 Markov E=    -404.3756068     t=   749934.5
Qu     185052 E=     -401.3255579414 steps=  445 RMS= 0.93126E-03 Markov E=    -401.3253776     t=   749935.8
Qu     185053 E=     -401.3254136538 steps=  423 RMS= 0.88997E-03 Markov E=    -401.3255579     t=   749937.0
Qu     185054 E=     -392.5708473639 steps=  506 RMS= 0.98523E-03 Markov E=    -401.3254137     t=   749938.5
Qu     185055 E=     -405.4409189844 steps=  649 RMS= 0.71899E-03 Markov E=    -401.3254137     t=   749940.7
Qu     185056 E=     -401.3254397332 steps=  602 RMS= 0.98889E-03 Markov E=    -405.4409190     t=   749942.7
Qu     185057 E=     -405.4314073021 steps=  451 RMS= 0.97721E-03 Markov E=    -405.4409190     t=   749944.1
Qu     185058 E=     -393.4520157711 steps=  472 RMS= 0.93555E-03 Markov E=    -405.4314073     t=   749945.5
Qu     185059 E=     -394.6376003308 steps=  539 RMS= 0.84787E-03 Markov E=    -405.4314073     t=   749947.1
Qu     185060 E=     -405.4331532300 steps=  344 RMS= 0.74750E-03 Markov E=    -405.4314073     t=   749948.0
Qu     185061 E=     -405.4313923255 steps=  620 RMS= 0.99948E-03 Markov E=    -405.4331532     t=   749950.1
Qu     185062 E=     -386.4500242013 steps=  943 RMS= 0.94765E-03 Markov E=    -405.4313923     t=   749953.6
Qu     185063 E=     -385.2603229476 steps=  813 RMS= 0.57418E-03 Markov E=    -405.4313923     t=   749956.5
Qu     185064 E=     -402.2262921701 steps=  457 RMS= 0.91070E-03 Markov E=    -405.4313923     t=   749957.9
Qu     185065 E=     -405.4314068104 steps=  489 RMS= 0.90746E-03 Markov E=    -405.4313923     t=   749959.3
Qu     185066 E=     -401.3254567402 steps=  687 RMS= 0.94497E-03 Markov E=    -405.4314068     t=   749961.7
WARNING - Quench  185067  did not converge
Qu     185067 E=  1487973.5813781850 steps=10000 RMS= 0.56954     Markov E=    -405.4314068     t=   750008.3
Qu     185068 E=     -392.1433375050 steps=  888 RMS= 0.91283E-03 Markov E=    -405.4314068     t=   750011.5
Qu     185069 E=     -404.3756511644 steps=  721 RMS= 0.90492E-03 Markov E=    -405.4314068     t=   750014.0
Qu     185070 E=     -397.1373983749 steps=  421 RMS= 0.89881E-03 Markov E=    -404.3756512     t=   750015.2
WARNING - Quench  185071  did not converge
Qu     185071 E=   940254.3072203588 steps=10000 RMS= 0.55075     Markov E=    -404.3756512     t=   750060.0
Qu     185072 E=     -404.3756189254 steps=  287 RMS= 0.88170E-03 Markov E=    -404.3756512     t=   750060.7
Qu     185073 E=     -400.5592942567 steps=  720 RMS= 0.99831E-03 Markov E=    -404.3756189     t=   750063.3
Qu     185074 E=     -404.3756651899 steps=  405 RMS= 0.82915E-03 Markov E=    -404.3756189     t=   750064.4
Qu     185075 E=     -404.3756776112 steps=  448 RMS= 0.77815E-03 Markov E=    -404.3756652     t=   750065.7
Qu     185076 E=     -407.7717888994 steps=  754 RMS= 0.94289E-03 Markov E=    -404.3756776     t=   750068.4
Qu     185077 E=     -404.3756243489 steps=  685 RMS= 0.87924E-03 Markov E=    -407.7717889     t=   750070.8
Qu     185078 E=     -389.6556887803 steps=  643 RMS= 0.99950E-03 Markov E=    -407.7717889     t=   750073.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185079  did not converge
Qu     185079 E=   414172.3948413015 steps= 8650 RMS= 0.63803E-02 Markov E=    -407.7717889     t=   750112.6
Qu     185080 E=     -403.7602266757 steps=  401 RMS= 0.99140E-03 Markov E=    -407.7717889     t=   750113.7
Qu     185081 E=     -407.2457647203 steps=  411 RMS= 0.96816E-03 Markov E=    -407.7717889     t=   750114.8
Qu     185082 E=     -392.1835517078 steps=  659 RMS= 0.84558E-03 Markov E=    -407.2457647     t=   750117.1
Qu     185083 E=     -407.7717821299 steps=  355 RMS= 0.87944E-03 Markov E=    -407.2457647     t=   750118.0
Qu     185084 E=     -408.0572384022 steps=  453 RMS= 0.97739E-03 Markov E=    -407.7717821     t=   750119.3
Qu     185085 E=     -408.0572360755 steps=  401 RMS= 0.71282E-03 Markov E=    -408.0572384     t=   750120.5
WARNING - Quench  185086  did not converge
Qu     185086 E=   912827.9704129673 steps=10000 RMS=  5.5633     Markov E=    -408.0572361     t=   750166.7
Qu     185087 E=     -403.0726271500 steps=  481 RMS= 0.89596E-03 Markov E=    -408.0572361     t=   750168.1
Qu     185088 E=     -404.3753983694 steps=  919 RMS= 0.70103E-03 Markov E=    -408.0572361     t=   750171.5
Qu     185089 E=     -404.3775183969 steps=  917 RMS= 0.92184E-03 Markov E=    -408.0572361     t=   750174.8
Qu     185090 E=     -409.5091019707 steps=  473 RMS= 0.91825E-03 Markov E=    -408.0572361     t=   750176.2
Qu     185091 E=     -407.5270585557 steps=  489 RMS= 0.97046E-03 Markov E=    -409.5091020     t=   750177.7
Qu     185092 E=     -407.3560535627 steps=  420 RMS= 0.89634E-03 Markov E=    -409.5091020     t=   750178.9
Qu     185093 E=     -408.0572323357 steps=  413 RMS= 0.94116E-03 Markov E=    -409.5091020     t=   750180.1
Qu     185094 E=     -405.6460482157 steps=  334 RMS= 0.94617E-03 Markov E=    -409.5091020     t=   750180.9
Qu     185095 E=     -409.5091114133 steps=  793 RMS= 0.92305E-03 Markov E=    -409.5091020     t=   750183.7
Qu     185096 E=     -399.5190568681 steps=  801 RMS= 0.98482E-03 Markov E=    -409.5091114     t=   750186.5
Qu     185097 E=     -377.9597987065 steps=  736 RMS= 0.87946E-03 Markov E=    -409.5091114     t=   750189.0
Qu     185098 E=     -409.5090569896 steps=  790 RMS= 0.98038E-03 Markov E=    -409.5091114     t=   750191.8
Qu     185099 E=     -403.3740943384 steps=  597 RMS= 0.97148E-03 Markov E=    -409.5090570     t=   750193.7
Qu     185100 E=     -409.5090573774 steps=  306 RMS= 0.99268E-03 Markov E=    -409.5090570     t=   750194.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185101  did not converge
Qu     185101 E=   418581.2575851722 steps= 9197 RMS= 0.50432E-02 Markov E=    -409.5090574     t=   750235.8
Qu     185102 E=     -409.5090870199 steps=  369 RMS= 0.82610E-03 Markov E=    -409.5090574     t=   750236.8
Qu     185103 E=     -407.6711341473 steps= 1002 RMS= 0.83692E-03 Markov E=    -409.5090870     t=   750240.5
Qu     185104 E=     -390.2705391937 steps=  808 RMS= 0.65931E-03 Markov E=    -409.5090870     t=   750243.2
Qu     185105 E=     -400.9828478757 steps=  710 RMS= 0.81699E-03 Markov E=    -409.5090870     t=   750245.6
Qu     185106 E=     -402.0460968203 steps=  382 RMS= 0.84936E-03 Markov E=    -409.5090870     t=   750246.7
Qu     185107 E=     -409.5090839004 steps=  690 RMS= 0.92215E-03 Markov E=    -409.5090870     t=   750249.0
Qu     185108 E=     -409.4046894217 steps=  830 RMS= 0.79067E-03 Markov E=    -409.5090839     t=   750251.9
Qu     185109 E=     -402.8603743885 steps=  404 RMS= 0.94732E-03 Markov E=    -409.4046894     t=   750253.0
Qu     185110 E=     -399.7337536294 steps=  921 RMS= 0.97457E-03 Markov E=    -409.4046894     t=   750256.4
Qu     185111 E=     -399.5117258512 steps=  841 RMS= 0.93358E-03 Markov E=    -409.4046894     t=   750259.3
Qu     185112 E=     -409.5090642387 steps=  351 RMS= 0.84419E-03 Markov E=    -409.4046894     t=   750260.2
Qu     185113 E=     -408.9878621549 steps=  686 RMS= 0.89631E-03 Markov E=    -409.5090642     t=   750262.6
Qu     185114 E=     -404.0908975956 steps=  433 RMS= 0.91721E-03 Markov E=    -408.9878622     t=   750263.9
Qu     185115 E=     -400.7039387997 steps=  750 RMS= 0.87070E-03 Markov E=    -408.9878622     t=   750266.5
Qu     185116 E=     -402.4809907699 steps=  367 RMS= 0.89286E-03 Markov E=    -408.9878622     t=   750267.5
Qu     185117 E=     -399.0542820092 steps=  710 RMS= 0.99707E-03 Markov E=    -408.9878622     t=   750269.9
Qu     185118 E=     -394.7224192734 steps=  494 RMS= 0.95491E-03 Markov E=    -408.9878622     t=   750271.3
Qu     185119 E=     -399.0543799547 steps=  522 RMS= 0.86920E-03 Markov E=    -408.9878622     t=   750272.9
Qu     185120 E=     -408.9878615653 steps=  481 RMS= 0.88912E-03 Markov E=    -408.9878622     t=   750274.4
WARNING - Quench  185121  did not converge
Qu     185121 E=   426668.0816502716 steps=10000 RMS= 0.13766     Markov E=    -408.9878616     t=   750317.8
Qu     185122 E=     -389.4419297070 steps=  555 RMS= 0.87843E-03 Markov E=    -408.9878616     t=   750319.5
Qu     185123 E=     -387.1844295792 steps=  951 RMS= 0.85030E-03 Markov E=    -408.9878616     t=   750323.0
Qu     185124 E=     -391.8705089460 steps=  792 RMS= 0.86255E-03 Markov E=    -408.9878616     t=   750325.7
Qu     185125 E=     -385.4618941538 steps=  505 RMS= 0.99480E-03 Markov E=    -408.9878616     t=   750327.2
Qu     185126 E=     -409.2485465130 steps=  536 RMS= 0.75894E-03 Markov E=    -408.9878616     t=   750328.9
Qu     185127 E=     -409.2485363769 steps=  423 RMS= 0.95709E-03 Markov E=    -409.2485465     t=   750330.1
Qu     185128 E=     -409.2485297030 steps=  382 RMS= 0.87002E-03 Markov E=    -409.2485364     t=   750331.1
Qu     185129 E=     -405.3853958103 steps=  441 RMS= 0.88500E-03 Markov E=    -409.2485297     t=   750332.4
Qu     185130 E=     -405.1393787936 steps=  411 RMS= 0.89261E-03 Markov E=    -409.2485297     t=   750333.5
Qu     185131 E=     -406.3300429326 steps=  395 RMS= 0.85500E-03 Markov E=    -409.2485297     t=   750334.6
Qu     185132 E=     -405.1403094768 steps=  717 RMS= 0.62159E-03 Markov E=    -406.3300429     t=   750337.0
Qu     185133 E=     -408.9878353714 steps=  393 RMS= 0.93802E-03 Markov E=    -405.1403095     t=   750338.1
Qu     185134 E=     -410.6898127893 steps=  337 RMS= 0.98395E-03 Markov E=    -408.9878354     t=   750339.0
Qu     185135 E=     -389.6781791844 steps=  600 RMS= 0.89102E-03 Markov E=    -410.6898128     t=   750340.9
Qu     185136 E=     -387.2687960892 steps=  865 RMS= 0.49442E-03 Markov E=    -410.6898128     t=   750343.9
Qu     185137 E=     -404.8025937301 steps=  454 RMS= 0.83008E-03 Markov E=    -410.6898128     t=   750345.2
Qu     185138 E=     -399.7000767893 steps=  412 RMS= 0.84752E-03 Markov E=    -410.6898128     t=   750346.4
Qu     185139 E=     -410.6898200252 steps=  413 RMS= 0.90297E-03 Markov E=    -410.6898128     t=   750347.5
Qu     185140 E=     -405.1394473764 steps=  386 RMS= 0.63492E-03 Markov E=    -410.6898200     t=   750348.6
Qu     185141 E=     -405.4530824417 steps=  387 RMS= 0.98729E-03 Markov E=    -410.6898200     t=   750349.6
Qu     185142 E=     -405.1766889025 steps=  682 RMS= 0.85938E-03 Markov E=    -410.6898200     t=   750351.9
Qu     185143 E=     -409.0039783759 steps=  812 RMS= 0.87669E-03 Markov E=    -410.6898200     t=   750354.8
Qu     185144 E=     -401.1741854563 steps=  687 RMS= 0.93915E-03 Markov E=    -410.6898200     t=   750357.1
Qu     185145 E=     -405.4531045517 steps=  404 RMS= 0.79744E-03 Markov E=    -410.6898200     t=   750358.2
Qu     185146 E=     -401.8458926950 steps=  801 RMS= 0.98303E-03 Markov E=    -405.4531046     t=   750361.0
Qu     185147 E=     -405.4530678889 steps=  373 RMS= 0.94667E-03 Markov E=    -405.4531046     t=   750362.0
Qu     185148 E=     -405.4530840888 steps=  388 RMS= 0.91627E-03 Markov E=    -405.4530679     t=   750363.0
Qu     185149 E=     -405.1394531283 steps=  834 RMS= 0.92223E-03 Markov E=    -405.4530841     t=   750366.0
Qu     185150 E=     -408.4590826482 steps=  635 RMS= 0.99513E-03 Markov E=    -405.1394531     t=   750368.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     185151 E=     -408.4590837581 steps=  509 RMS= 0.97754E-03 Markov E=    -408.4590826     t=   750369.8
Qu     185152 E=     -403.6358225512 steps= 1078 RMS= 0.92614E-03 Markov E=    -408.4590838     t=   750373.9
Qu     185153 E=     -402.0202774107 steps=  919 RMS= 0.72825E-03 Markov E=    -408.4590838     t=   750377.2
WARNING - Quench  185154  did not converge
Qu     185154 E=  1442194.0231122970 steps=10000 RMS= 0.10195     Markov E=    -408.4590838     t=   750422.5
Qu     185155 E=     -408.9451610851 steps=  508 RMS= 0.93080E-03 Markov E=    -408.4590838     t=   750424.4
Qu     185156 E=     -408.9457089184 steps=  640 RMS= 0.80727E-03 Markov E=    -408.9451611     t=   750427.0
Qu     185157 E=     -408.9451477268 steps=  279 RMS= 0.96709E-03 Markov E=    -408.9457089     t=   750427.7
Qu     185158 E=     -408.9451675776 steps=  612 RMS= 0.95834E-03 Markov E=    -408.9451477     t=   750430.1
Qu     185159 E=     -401.0410738811 steps=  810 RMS= 0.85836E-03 Markov E=    -408.9451676     t=   750433.7
Qu     185160 E=     -402.6923086127 steps=  509 RMS= 0.89267E-03 Markov E=    -408.9451676     t=   750435.5
Qu     185161 E=     -396.3287279554 steps=  686 RMS= 0.93518E-03 Markov E=    -408.9451676     t=   750438.3
Qu     185162 E=     -408.9451626985 steps=  483 RMS= 0.99558E-03 Markov E=    -408.9451676     t=   750440.0
Qu     185163 E=     2112.3702107396 steps=  769 RMS= 0.93190E-03 Markov E=    -408.9451627     t=   750443.3
Qu     185164 E=     -404.0696064274 steps=  646 RMS= 0.81979E-03 Markov E=    -408.9451627     t=   750445.8
Qu     185165 E=     -407.4452051148 steps=  506 RMS= 0.97192E-03 Markov E=    -408.9451627     t=   750447.6
WARNING - Quench  185166  did not converge
Qu     185166 E= 13359333.0792557400 steps=10000 RMS=  24.149     Markov E=    -407.4452051     t=   750504.3
Qu     185167 E=     -372.2942984486 steps= 1097 RMS= 0.95202E-03 Markov E=    -407.4452051     t=   750509.2
Qu     185168 E=     -408.9451691925 steps=  417 RMS= 0.80263E-03 Markov E=    -407.4452051     t=   750510.5
Qu     185169 E=     -408.9585053541 steps=  664 RMS= 0.80974E-03 Markov E=    -408.9451692     t=   750513.2
Qu     185170 E=     -404.1101120310 steps=  626 RMS= 0.89266E-03 Markov E=    -408.9585054     t=   750515.7
Qu     185171 E=     -393.2793209203 steps=  761 RMS= 0.93037E-03 Markov E=    -408.9585054     t=   750518.8
Qu     185172 E=     -404.5661933668 steps=  543 RMS= 0.97629E-03 Markov E=    -408.9585054     t=   750520.9
Qu     185173 E=     -401.5167011394 steps=  543 RMS= 0.95065E-03 Markov E=    -408.9585054     t=   750522.9
Qu     185174 E=     -403.4432430479 steps=  642 RMS= 0.93196E-03 Markov E=    -408.9585054     t=   750525.4
Qu     185175 E=     -407.4452700486 steps=  382 RMS= 0.93856E-03 Markov E=    -408.9585054     t=   750526.6
Qu     185176 E=     -404.3666641876 steps=  497 RMS= 0.85085E-03 Markov E=    -408.9585054     t=   750528.3
Qu     185177 E=     -408.9451541400 steps=  625 RMS= 0.95182E-03 Markov E=    -408.9585054     t=   750530.8
Qu     185178 E=     -395.6054454221 steps=  634 RMS= 0.95027E-03 Markov E=    -408.9451541     t=   750533.3
WARNING - Quench  185179  did not converge
Qu     185179 E=  1455098.2186288920 steps=10000 RMS=  3.0167     Markov E=    -408.9451541     t=   750591.3
WARNING - Quench  185180  did not converge
Qu     185180 E=  1011010.3357375080 steps=10000 RMS=  1.4132     Markov E=    -408.9451541     t=   750648.9
Qu     185181 E=     -408.9451718873 steps=  412 RMS= 0.99899E-03 Markov E=    -408.9451541     t=   750650.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185182  did not converge
Qu     185182 E=  1063708.7725444220 steps= 8371 RMS= 0.25625E-01 Markov E=    -408.9451719     t=   750698.5
Qu     185183 E=     -396.2822284728 steps=  632 RMS= 0.91615E-03 Markov E=    -408.9451719     t=   750701.0
Qu     185184 E=     -408.9451234899 steps=  368 RMS= 0.98764E-03 Markov E=    -408.9451719     t=   750702.1
Qu     185185 E=     -408.9451597824 steps=  465 RMS= 0.91199E-03 Markov E=    -408.9451235     t=   750703.7
Qu     185186 E=     -408.9451641163 steps=  374 RMS= 0.96724E-03 Markov E=    -408.9451598     t=   750704.8
Qu     185187 E=     -407.4452667833 steps=  404 RMS= 0.85987E-03 Markov E=    -408.9451641     t=   750706.1
Qu     185188 E=     -407.4452642685 steps=  367 RMS= 0.84648E-03 Markov E=    -407.4452668     t=   750707.1
Qu     185189 E=     -393.2792937746 steps=  739 RMS= 0.78440E-03 Markov E=    -407.4452643     t=   750710.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185190  did not converge
Qu     185190 E=   148963.7312849455 steps=  238 RMS=  7477.6     Markov E=    -407.4452643     t=   750711.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle99.782 IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     185191 E=     -397.3354283654 steps=  614 RMS= 0.87962E-03 Markov E=    -407.4452643     t=   750713.8
Qu     185192 E=     -408.9454309652 steps=  533 RMS= 0.98521E-03 Markov E=    -407.4452643     t=   750715.8
Qu     185193 E=     -408.9451281888 steps=  286 RMS= 0.94913E-03 Markov E=    -408.9454310     t=   750716.6
Qu     185194 E=     -403.4758226900 steps=  959 RMS= 0.79046E-03 Markov E=    -408.9451282     t=   750720.8
Qu     185195 E=     -401.8313431583 steps=  915 RMS= 0.89843E-03 Markov E=    -408.9451282     t=   750724.7
Qu     185196 E=     -404.1101222739 steps=  450 RMS= 0.96957E-03 Markov E=    -408.9451282     t=   750726.2
Qu     185197 E=     -393.3778096906 steps=  585 RMS= 0.84844E-03 Markov E=    -408.9451282     t=   750728.4
Qu     185198 E=     -404.1101361661 steps=  501 RMS= 0.85831E-03 Markov E=    -408.9451282     t=   750730.1
Qu     185199 E=     -403.6666292864 steps=  909 RMS= 0.95462E-03 Markov E=    -408.9451282     t=   750734.0
Qu     185200 E=     -408.9475610826 steps=  613 RMS= 0.86800E-03 Markov E=    -408.9451282     t=   750736.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     185201 E=     -407.4454167458 steps=  771 RMS= 0.72786E-03 Markov E=    -408.9475611     t=   750739.8
WARNING - Quench  185202  did not converge
Qu     185202 E=  1263766.5831790950 steps=10000 RMS= 0.11370     Markov E=    -408.9475611     t=   750795.1
Qu     185203 E=     -408.9451368895 steps=  298 RMS= 0.97735E-03 Markov E=    -408.9475611     t=   750795.9
Qu     185204 E=     -408.9453244567 steps=  601 RMS= 0.73627E-03 Markov E=    -408.9451369     t=   750798.2
Qu     185205 E=     -407.4474672426 steps=  394 RMS= 0.90105E-03 Markov E=    -408.9453245     t=   750799.4
Qu     185206 E=     -402.6922902230 steps=  394 RMS= 0.90813E-03 Markov E=    -407.4474672     t=   750800.6
Qu     185207 E=     -407.4453309994 steps=  491 RMS= 0.94799E-03 Markov E=    -407.4474672     t=   750802.3
Qu     185208 E=     -408.9566236805 steps=  691 RMS= 0.98301E-03 Markov E=    -407.4453310     t=   750805.1
Qu     185209 E=   147519.9416478331 steps= 5618 RMS= 0.96318E-03 Markov E=    -408.9566237     t=   750835.8
Qu     185210 E=     -402.2812686238 steps=  376 RMS= 0.77759E-03 Markov E=    -408.9566237     t=   750836.9
Qu     185211 E=     -408.9451798831 steps=  677 RMS= 0.68896E-03 Markov E=    -408.9566237     t=   750839.6
Qu     185212 E=     -404.7046150128 steps=  535 RMS= 0.88234E-03 Markov E=    -408.9451799     t=   750841.6
Qu     185213 E=     -408.9451358109 steps=  336 RMS= 0.97138E-03 Markov E=    -408.9451799     t=   750842.5
Qu     185214 E=     -396.5487557200 steps=  522 RMS= 0.92403E-03 Markov E=    -408.9451358     t=   750844.4
Qu     185215 E=     -407.0554165911 steps=  337 RMS= 0.92197E-03 Markov E=    -408.9451358     t=   750845.3
Qu     185216 E=     -407.0554152238 steps=  419 RMS= 0.80855E-03 Markov E=    -407.0554166     t=   750846.7
Qu     185217 E=     -407.0554182399 steps=  449 RMS= 0.99825E-03 Markov E=    -407.0554152     t=   750848.1
Qu     185218 E=     -389.2132900653 steps=  853 RMS= 0.92295E-03 Markov E=    -407.0554182     t=   750851.7
Qu     185219 E=     -405.9882356267 steps=  381 RMS= 0.99317E-03 Markov E=    -407.0554182     t=   750852.8
WARNING - Quench  185220  did not converge
Qu     185220 E=  1011012.3348782420 steps=10000 RMS= 0.57522E-01 Markov E=    -407.0554182     t=   750910.0
Qu     185221 E=     -385.1745393409 steps=  697 RMS= 0.97655E-03 Markov E=    -407.0554182     t=   750912.8
Qu     185222 E=     4010.7089258365 steps=  551 RMS= 0.90602E-03 Markov E=    -407.0554182     t=   750914.9
Qu     185223 E=     -406.0624615158 steps=  809 RMS= 0.98986E-03 Markov E=    -407.0554182     t=   750918.5
Qu     185224 E=     -404.1449836460 steps=  507 RMS= 0.97439E-03 Markov E=    -407.0554182     t=   750920.2
Qu     185225 E=     -404.6182767998 steps=  699 RMS= 0.77542E-03 Markov E=    -407.0554182     t=   750923.2
Qu     185226 E=     -407.4251434642 steps=  482 RMS= 0.96409E-03 Markov E=    -404.6182768     t=   750924.8
Qu     185227 E=     -409.4177200917 steps=  835 RMS= 0.79019E-03 Markov E=    -407.4251435     t=   750928.6
Qu     185228 E=     -390.9746000083 steps=  655 RMS= 0.64164E-03 Markov E=    -409.4177201     t=   750931.2
Qu     185229 E=     -404.1325531799 steps=  350 RMS= 0.97268E-03 Markov E=    -409.4177201     t=   750932.2
Qu     185230 E=     -404.0333462865 steps=  645 RMS= 0.68126E-03 Markov E=    -404.1325532     t=   750934.9
Qu     185231 E=     -404.1325542511 steps=  344 RMS= 0.98716E-03 Markov E=    -404.1325532     t=   750935.9
Qu     185232 E=     -385.0605818327 steps=  689 RMS= 0.97833E-03 Markov E=    -404.1325543     t=   750938.7
Qu     185233 E=     -384.5982091611 steps=  802 RMS= 0.95210E-03 Markov E=    -404.1325543     t=   750942.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185234  did not converge
Qu     185234 E=   426677.3719588650 steps= 7216 RMS= 0.27954E-02 Markov E=    -404.1325543     t=   750983.5
Qu     185235 E=     -402.9639722466 steps=  511 RMS= 0.96412E-03 Markov E=    -404.1325543     t=   750985.3
Qu     185236 E=     -403.4793487648 steps=  472 RMS= 0.90151E-03 Markov E=    -402.9639722     t=   750986.9
Qu     185237 E=     -397.8590897330 steps=  728 RMS= 0.69260E-03 Markov E=    -403.4793488     t=   750989.9
Qu     185238 E=     -403.4793607094 steps=  316 RMS= 0.94990E-03 Markov E=    -403.4793488     t=   750990.8
Qu     185239 E=     -403.0107098081 steps=  510 RMS= 0.79125E-03 Markov E=    -403.4793607     t=   750992.6
Qu     185240 E=     -403.2945893557 steps=  474 RMS= 0.90707E-03 Markov E=    -403.0107098     t=   750994.2
Qu     185241 E=     -400.8014927838 steps=  462 RMS= 0.71226E-03 Markov E=    -403.2945894     t=   750995.7
Qu     185242 E=     -396.3398603545 steps=  397 RMS= 0.93008E-03 Markov E=    -403.2945894     t=   750996.9
Qu     185243 E=     -384.6581666660 steps=  492 RMS= 0.97111E-03 Markov E=    -403.2945894     t=   750998.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185244  did not converge
Qu     185244 E=     -388.4055226395 steps=  989 RMS= 0.29300E-02 Markov E=    -403.2945894     t=   751003.2
Qu     185245 E=     -387.4037499373 steps=  591 RMS= 0.94675E-03 Markov E=    -403.2945894     t=   751005.5
Qu     185246 E=     -403.7284159363 steps=  627 RMS= 0.99667E-03 Markov E=    -403.2945894     t=   751008.1
Qu     185247 E=     -397.0366343173 steps=  542 RMS= 0.95328E-03 Markov E=    -403.7284159     t=   751010.0
Qu     185248 E=     -403.3270443448 steps=  855 RMS= 0.68897E-03 Markov E=    -403.7284159     t=   751013.6
Qu     185249 E=     -403.7284037589 steps=  392 RMS= 0.90290E-03 Markov E=    -403.3270443     t=   751014.8
Qu     185250 E=     -394.9815544524 steps=  491 RMS= 0.83052E-03 Markov E=    -403.7284038     t=   751016.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     185251 E=     -402.8785804739 steps=  803 RMS= 0.92265E-03 Markov E=    -403.7284038     t=   751019.9
Qu     185252 E=     -402.9630426307 steps=  639 RMS= 0.96643E-03 Markov E=    -402.8785805     t=   751022.4
Qu     185253 E=     -401.4800850523 steps=  706 RMS= 0.94508E-03 Markov E=    -402.9630426     t=   751025.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185254  did not converge
Qu     185254 E=  1011016.6865794200 steps= 8422 RMS= 0.95679E-02 Markov E=    -402.9630426     t=   751073.3
Qu     185255 E=     -377.2968145168 steps=  645 RMS= 0.95049E-03 Markov E=    -402.9630426     t=   751075.7
Qu     185256 E=     -396.6238680260 steps=  485 RMS= 0.94410E-03 Markov E=    -402.9630426     t=   751077.3
Qu     185257 E=     -396.1850357586 steps=  637 RMS= 0.85356E-03 Markov E=    -402.9630426     t=   751079.8
Qu     185258 E=     -394.3540779478 steps=  507 RMS= 0.94977E-03 Markov E=    -402.9630426     t=   751081.6
Qu     185259 E=     -388.2045668186 steps=  493 RMS= 0.90648E-03 Markov E=    -402.9630426     t=   751083.3
Qu     185260 E=     -396.1850429363 steps=  606 RMS= 0.84431E-03 Markov E=    -402.9630426     t=   751085.7
Qu     185261 E=     -396.6276364296 steps=  504 RMS= 0.98971E-03 Markov E=    -402.9630426     t=   751087.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185262  did not converge
Qu     185262 E=      728.9964894239 steps=   95 RMS=  8045.1     Markov E=    -402.9630426     t=   751088.2
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     185263 E=     -405.2976095839 steps=  375 RMS= 0.69145E-03 Markov E=    -402.9630426     t=   751089.4
Qu     185264 E=     -389.0681096236 steps=  495 RMS= 0.60664E-03 Markov E=    -405.2976096     t=   751091.1
Qu     185265 E=     -396.6238501541 steps=  430 RMS= 0.99832E-03 Markov E=    -405.2976096     t=   751092.4
Qu     185266 E=     -400.3001743384 steps=  973 RMS= 0.97105E-03 Markov E=    -405.2976096     t=   751096.0
Qu     185267 E=     -396.6238250466 steps=  399 RMS= 0.87779E-03 Markov E=    -405.2976096     t=   751097.1
Qu     185268 E=     -405.2975907710 steps=  289 RMS= 0.78090E-03 Markov E=    -405.2976096     t=   751097.8
Qu     185269 E=     -387.7130580544 steps=  587 RMS= 0.92733E-03 Markov E=    -405.2975908     t=   751099.6
Qu     185270 E=     -401.2648873476 steps=  535 RMS= 0.92339E-03 Markov E=    -405.2975908     t=   751101.3
Qu     185271 E=     -400.7412735263 steps=  818 RMS= 0.70127E-03 Markov E=    -405.2975908     t=   751104.2
Qu     185272 E=     -386.5834157059 steps= 1017 RMS= 0.97913E-03 Markov E=    -405.2975908     t=   751107.9
Qu     185273 E=     -374.9059825349 steps=  857 RMS= 0.88756E-03 Markov E=    -405.2975908     t=   751110.7
Qu     185274 E=     -398.7845513834 steps=  676 RMS= 0.88533E-03 Markov E=    -405.2975908     t=   751113.0
Qu     185275 E=     -396.1850482268 steps=  691 RMS= 0.90564E-03 Markov E=    -405.2975908     t=   751115.4
Qu     185276 E=     -405.8145097842 steps=  409 RMS= 0.99094E-03 Markov E=    -405.2975908     t=   751116.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185277  did not converge
Qu     185277 E=  1063717.1924932450 steps= 5930 RMS= 0.74899E-02 Markov E=    -405.8145098     t=   751143.7
Qu     185278 E=     -396.0195234700 steps=  673 RMS= 0.61029E-03 Markov E=    -405.8145098     t=   751146.0
Qu     185279 E=     -405.0489314592 steps=  481 RMS= 0.91613E-03 Markov E=    -405.8145098     t=   751147.4
Qu     185280 E=     -393.7798533466 steps=  596 RMS= 0.95117E-03 Markov E=    -405.0489315     t=   751149.4
Qu     185281 E=     -406.1369557883 steps=  386 RMS= 0.99608E-03 Markov E=    -405.0489315     t=   751150.5
Qu     185282 E=     -399.3951936555 steps=  690 RMS= 0.76547E-03 Markov E=    -406.1369558     t=   751152.9
Qu     185283 E=     -405.5866141948 steps=  427 RMS= 0.91706E-03 Markov E=    -406.1369558     t=   751154.1
Qu     185284 E=     -406.1369454693 steps=  339 RMS= 0.98992E-03 Markov E=    -406.1369558     t=   751155.0
Qu     185285 E=     -393.0393309647 steps=  830 RMS= 0.82828E-03 Markov E=    -406.1369455     t=   751157.9
Qu     185286 E=     -382.6840307844 steps=  727 RMS= 0.79627E-03 Markov E=    -406.1369455     t=   751160.4
Qu     185287 E=     -402.6437919765 steps=  434 RMS= 0.85837E-03 Markov E=    -406.1369455     t=   751161.6
Qu     185288 E=     -384.9840442702 steps=  630 RMS= 0.92118E-03 Markov E=    -406.1369455     t=   751163.8
Qu     185289 E=     3278.7538809481 steps=  807 RMS= 0.97361E-03 Markov E=    -406.1369455     t=   751166.6
Qu     185290 E=     -395.4909912252 steps=  708 RMS= 0.97308E-03 Markov E=    -406.1369455     t=   751169.0
Qu     185291 E=     -398.9565330148 steps=  763 RMS= 0.88720E-03 Markov E=    -406.1369455     t=   751171.7
Qu     185292 E=     -388.6146309734 steps=  492 RMS= 0.95479E-03 Markov E=    -406.1369455     t=   751173.2
Qu     185293 E=     -378.2390923536 steps=  813 RMS= 0.81779E-03 Markov E=    -406.1369455     t=   751176.1
Qu     185294 E=     -402.0492830936 steps=  775 RMS= 0.85466E-03 Markov E=    -406.1369455     t=   751178.8
Qu     185295 E=     -395.8262539296 steps=  353 RMS= 0.76069E-03 Markov E=    -406.1369455     t=   751179.8
Qu     185296 E=     -377.2248514856 steps=  620 RMS= 0.86881E-03 Markov E=    -406.1369455     t=   751181.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185297  did not converge
Qu     185297 E=   406928.1982937421 steps= 5772 RMS= 0.45505E-02 Markov E=    -406.1369455     t=   751208.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185298  did not converge
Qu     185298 E=   407377.1052550286 steps= 8767 RMS= 0.20369E-01 Markov E=    -406.1369455     t=   751248.9
Qu     185299 E=     -396.1937810369 steps=  516 RMS= 0.88134E-03 Markov E=    -406.1369455     t=   751250.4
Qu     185300 E=     -403.2767299947 steps=  695 RMS= 0.77551E-03 Markov E=    -406.1369455     t=   751252.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     185301 E=     -389.4372707092 steps=  796 RMS= 0.87098E-03 Markov E=    -406.1369455     t=   751255.6
Qu     185302 E=     -400.7342094079 steps=  618 RMS= 0.90156E-03 Markov E=    -406.1369455     t=   751257.6
Qu     185303 E=     -403.6423343623 steps=  385 RMS= 0.98080E-03 Markov E=    -406.1369455     t=   751258.7
Qu     185304 E=   148714.9538749430 steps= 5021 RMS= 0.95115E-03 Markov E=    -406.1369455     t=   751280.9
Qu     185305 E=     -395.4898082143 steps=  695 RMS= 0.97073E-03 Markov E=    -406.1369455     t=   751283.3
Qu     185306 E=     -400.8624942154 steps=  650 RMS= 0.89252E-03 Markov E=    -406.1369455     t=   751285.4
Qu     185307 E=     -402.0492825096 steps=  506 RMS= 0.80283E-03 Markov E=    -406.1369455     t=   751287.0
Qu     185308 E=     -402.0492719527 steps=  425 RMS= 0.90263E-03 Markov E=    -406.1369455     t=   751288.2
Qu     185309 E=     -403.2767245457 steps=  368 RMS= 0.93777E-03 Markov E=    -406.1369455     t=   751289.2
Qu     185310 E=     -376.4562236633 steps=  643 RMS= 0.73410E-03 Markov E=    -406.1369455     t=   751291.4
Qu     185311 E=     -393.7711147249 steps=  555 RMS= 0.96853E-03 Markov E=    -406.1369455     t=   751293.2
WARNING - Quench  185312  did not converge
Qu     185312 E=  1454369.3233900850 steps=10000 RMS=  5.5679     Markov E=    -406.1369455     t=   751339.7
Qu     185313 E=     -391.9603611837 steps=  616 RMS= 0.66932E-03 Markov E=    -406.1369455     t=   751341.8
Qu     185314 E=     -394.3032977052 steps=  713 RMS= 0.96267E-03 Markov E=    -406.1369455     t=   751344.2
Qu     185315 E=     -400.7504775591 steps=  521 RMS= 0.85034E-03 Markov E=    -406.1369455     t=   751345.9
Qu     185316 E=     -392.6261501554 steps=  583 RMS= 0.84186E-03 Markov E=    -406.1369455     t=   751347.8
Qu     185317 E=     -405.3749102722 steps=  509 RMS= 0.90576E-03 Markov E=    -406.1369455     t=   751349.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185318  did not converge
Qu     185318 E=  1488120.1935841220 steps= 7518 RMS= 0.19616E-01 Markov E=    -406.1369455     t=   751384.0
Qu     185319 E=     -404.2733712316 steps=  502 RMS= 0.86786E-03 Markov E=    -406.1369455     t=   751385.6
Qu     185320 E=     -398.3055350733 steps=  433 RMS= 0.87459E-03 Markov E=    -406.1369455     t=   751386.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185321  did not converge
Qu     185321 E=  1018999.7166225620 steps= 6174 RMS= 0.10094E-01 Markov E=    -406.1369455     t=   751415.1
Qu     185322 E=     -389.0878774848 steps=  709 RMS= 0.99290E-03 Markov E=    -406.1369455     t=   751417.5
Qu     185323 E=     -405.5866096749 steps=  325 RMS= 0.99500E-03 Markov E=    -406.1369455     t=   751418.4
Qu     185324 E=     -398.9565509659 steps=  718 RMS= 0.78479E-03 Markov E=    -405.5866097     t=   751420.8
Qu     185325 E=     -392.3898452158 steps=  433 RMS= 0.93721E-03 Markov E=    -405.5866097     t=   751422.1
Qu     185326 E=     -392.9116637955 steps=  845 RMS= 0.78296E-03 Markov E=    -405.5866097     t=   751425.0
Qu     185327 E=     -405.5866195677 steps=  481 RMS= 0.93544E-03 Markov E=    -405.5866097     t=   751426.5
Qu     185328 E=     -392.6129091910 steps=  937 RMS= 0.87639E-03 Markov E=    -405.5866196     t=   751429.8
Qu     185329 E=     -405.6050268444 steps=  569 RMS= 0.83491E-03 Markov E=    -405.5866196     t=   751431.7
Qu     185330 E=     -401.5794706307 steps=  431 RMS= 0.89885E-03 Markov E=    -405.6050268     t=   751433.0
Qu     185331 E=     -380.7957996851 steps=  853 RMS= 0.70661E-03 Markov E=    -405.6050268     t=   751435.9
Qu     185332 E=     -388.6146447665 steps=  428 RMS= 0.95999E-03 Markov E=    -405.6050268     t=   751437.1
Qu     185333 E=     -393.2252381198 steps=  648 RMS= 0.89473E-03 Markov E=    -405.6050268     t=   751439.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185334  did not converge
Qu     185334 E=      838.3892218688 steps=  104 RMS=  34.266     Markov E=    -405.6050268     t=   751440.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     185335 E=     -403.9565101052 steps=  414 RMS= 0.87723E-03 Markov E=    -405.6050268     t=   751441.2
Qu     185336 E=     -390.0367723933 steps=  556 RMS= 0.89383E-03 Markov E=    -405.6050268     t=   751443.0
Qu     185337 E=     -385.1833058142 steps=  614 RMS= 0.97573E-03 Markov E=    -405.6050268     t=   751444.9
Qu     185338 E=     -392.1539631346 steps=  666 RMS= 0.54008E-03 Markov E=    -405.6050268     t=   751447.2
Qu     185339 E=     -394.9086968638 steps=  510 RMS= 0.81457E-03 Markov E=    -405.6050268     t=   751448.7
Qu     185340 E=     -405.3749058311 steps=  345 RMS= 0.92389E-03 Markov E=    -405.6050268     t=   751449.7
Qu     185341 E=     -397.2081509280 steps=  584 RMS= 0.92264E-03 Markov E=    -405.3749058     t=   751451.5
Qu     185342 E=     -395.7053695983 steps=  798 RMS= 0.79077E-03 Markov E=    -405.3749058     t=   751454.4
Qu     185343 E=     -409.0926657137 steps=  464 RMS= 0.97489E-03 Markov E=    -405.3749058     t=   751455.7
Qu     185344 E=     -400.7126984077 steps=  550 RMS= 0.92789E-03 Markov E=    -409.0926657     t=   751457.4
Qu     185345 E=     -401.1887378583 steps=  488 RMS= 0.72463E-03 Markov E=    -409.0926657     t=   751458.9
Qu     185346 E=     -409.0918739585 steps=  476 RMS= 0.98959E-03 Markov E=    -409.0926657     t=   751460.3
Qu     185347 E=     -400.7121268687 steps=  370 RMS= 0.98556E-03 Markov E=    -409.0918740     t=   751461.3
Qu     185348 E=     -401.1887050637 steps=  408 RMS= 0.93193E-03 Markov E=    -409.0918740     t=   751462.4
Qu     185349 E=     -398.0326101175 steps=  651 RMS= 0.98304E-03 Markov E=    -409.0918740     t=   751464.6
Qu     185350 E=     -397.9266959359 steps=  598 RMS= 0.92602E-03 Markov E=    -409.0918740     t=   751466.5
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     185351 E=     -398.0058766964 steps=  572 RMS= 0.93866E-03 Markov E=    -409.0918740     t=   751468.3
Qu     185352 E=     -390.3327448214 steps=  473 RMS= 0.91453E-03 Markov E=    -409.0918740     t=   751469.7
Qu     185353 E=     -409.0926593043 steps=  427 RMS= 0.99288E-03 Markov E=    -409.0918740     t=   751471.0
Qu     185354 E=     -409.6294830912 steps=  567 RMS= 0.97042E-03 Markov E=    -409.0926593     t=   751472.8
Qu     185355 E=     -399.1791319457 steps=  609 RMS= 0.95322E-03 Markov E=    -409.6294831     t=   751474.8
Qu     185356 E=     -398.0060040088 steps=  627 RMS= 0.97840E-03 Markov E=    -409.6294831     t=   751476.9
Qu     185357 E=     -407.3792808650 steps=  418 RMS= 0.90863E-03 Markov E=    -409.6294831     t=   751478.1
Qu     185358 E=     -398.1397827248 steps=  635 RMS= 0.99334E-03 Markov E=    -409.6294831     t=   751480.2
Qu     185359 E=     -409.6294856104 steps=  348 RMS= 0.63098E-03 Markov E=    -409.6294831     t=   751481.1
WARNING - Quench  185360  did not converge
Qu     185360 E=  1863770.5223281230 steps=10000 RMS=  3.5742     Markov E=    -409.6294856     t=   751525.1
Qu     185361 E=     -385.7363082126 steps=  575 RMS= 0.92428E-03 Markov E=    -409.6294856     t=   751526.9
Qu     185362 E=     -401.2282029530 steps=  784 RMS= 0.93669E-03 Markov E=    -409.6294856     t=   751529.7
Qu     185363 E=     -393.8804387143 steps=  331 RMS= 0.90232E-03 Markov E=    -409.6294856     t=   751530.6
Qu     185364 E=     -409.6294709415 steps=  316 RMS= 0.88131E-03 Markov E=    -409.6294856     t=   751531.4
Qu     185365 E=     -397.1066423584 steps=  516 RMS= 0.91453E-03 Markov E=    -409.6294709     t=   751532.9
Qu     185366 E=     -405.3749161915 steps=  455 RMS= 0.76205E-03 Markov E=    -409.6294709     t=   751534.3
Qu     185367 E=     -405.9201208738 steps=  413 RMS= 0.97935E-03 Markov E=    -409.6294709     t=   751535.5
Qu     185368 E=     -398.4280160087 steps=  662 RMS= 0.71769E-03 Markov E=    -409.6294709     t=   751537.7
Qu     185369 E=     -398.8087362258 steps=  495 RMS= 0.94234E-03 Markov E=    -409.6294709     t=   751539.2
Qu     185370 E=     -398.2147915398 steps=  482 RMS= 0.98067E-03 Markov E=    -409.6294709     t=   751540.7
Qu     185371 E=     -401.1929875326 steps=  606 RMS= 0.99447E-03 Markov E=    -409.6294709     t=   751542.7
Qu     185372 E=     -401.5176645454 steps=  557 RMS= 0.92699E-03 Markov E=    -409.6294709     t=   751544.5
Qu     185373 E=     -392.8294415207 steps=  700 RMS= 0.94644E-03 Markov E=    -409.6294709     t=   751546.9
Qu     185374 E=     -390.6865434872 steps=  632 RMS= 0.89161E-03 Markov E=    -409.6294709     t=   751549.0
Qu     185375 E=     -401.8914476083 steps=  435 RMS= 0.92975E-03 Markov E=    -409.6294709     t=   751550.2
Qu     185376 E=     -398.2147954294 steps=  485 RMS= 0.84713E-03 Markov E=    -409.6294709     t=   751551.6
Qu     185377 E=     -405.1906945414 steps=  456 RMS= 0.87609E-03 Markov E=    -409.6294709     t=   751553.0
Qu     185378 E=     3315.4712905989 steps= 1038 RMS= 0.76834E-03 Markov E=    -409.6294709     t=   751556.9
Qu     185379 E=     -390.6801766333 steps=  511 RMS= 0.92124E-03 Markov E=    -409.6294709     t=   751558.4
Qu     185380 E=     -391.1284955125 steps=  572 RMS= 0.99797E-03 Markov E=    -409.6294709     t=   751560.3
Qu     185381 E=     -398.8032663904 steps=  383 RMS= 0.99285E-03 Markov E=    -409.6294709     t=   751561.3
Qu     185382 E=     -397.9079439770 steps=  458 RMS= 0.90730E-03 Markov E=    -409.6294709     t=   751562.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185383  did not converge
Qu     185383 E=   426670.5479167299 steps= 8845 RMS= 0.11644E-01 Markov E=    -409.6294709     t=   751611.6
Qu     185384 E=     -409.6294690105 steps=  298 RMS= 0.99602E-03 Markov E=    -409.6294709     t=   751612.4
Qu     185385 E=     -409.5823504211 steps=  431 RMS= 0.97735E-03 Markov E=    -409.6294690     t=   751613.8
Qu     185386 E=     -400.8308719348 steps=  710 RMS= 0.95634E-03 Markov E=    -409.5823504     t=   751616.8
Qu     185387 E=     -409.5823646999 steps=  307 RMS= 0.68778E-03 Markov E=    -409.5823504     t=   751617.6
Qu     185388 E=     -409.5823552611 steps=  288 RMS= 0.93834E-03 Markov E=    -409.5823647     t=   751618.4
Qu     185389 E=     -409.5823556105 steps=  279 RMS= 0.64843E-03 Markov E=    -409.5823553     t=   751619.1
Qu     185390 E=     -409.5823538984 steps=  316 RMS= 0.94397E-03 Markov E=    -409.5823556     t=   751620.0
Qu     185391 E=     -394.7326603053 steps=  624 RMS= 0.99130E-03 Markov E=    -409.5823539     t=   751622.5
Qu     185392 E=     -401.3472256302 steps=  696 RMS= 0.88543E-03 Markov E=    -409.5823539     t=   751625.4
Qu     185393 E=     -401.3472173980 steps=  485 RMS= 0.77255E-03 Markov E=    -409.5823539     t=   751627.0
WARNING - Quench  185394  did not converge
Qu     185394 E=   606058.8951567670 steps=10000 RMS= 0.31078E-01 Markov E=    -409.5823539     t=   751685.7
TRP  11 in SEG  1 has failed the amide bond check with angle87.825 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     185395 E=     -404.2109352562 steps=  500 RMS= 0.95248E-03 Markov E=    -409.5823539     t=   751687.5
Qu     185396 E=     -409.5823413531 steps=  321 RMS= 0.90228E-03 Markov E=    -409.5823539     t=   751688.4
Qu     185397 E=     -409.5823434184 steps=  341 RMS= 0.93969E-03 Markov E=    -409.5823414     t=   751689.4
Qu     185398 E=     -404.2478372999 steps=  451 RMS= 0.94818E-03 Markov E=    -409.5823434     t=   751690.9
Qu     185399 E=     -407.3589857205 steps=  370 RMS= 0.94015E-03 Markov E=    -409.5823434     t=   751692.0
Qu     185400 E=     -396.0091251568 steps=  538 RMS= 0.84205E-03 Markov E=    -409.5823434     t=   751694.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     185401 E=     -401.3471502707 steps=  359 RMS= 0.96827E-03 Markov E=    -409.5823434     t=   751695.1
Qu     185402 E=     -409.5823616542 steps=  372 RMS= 0.62467E-03 Markov E=    -409.5823434     t=   751696.2
Qu     185403 E=     -405.2208613823 steps=  393 RMS= 0.99459E-03 Markov E=    -409.5823617     t=   751697.4
Qu     185404 E=     -400.3159961396 steps=  376 RMS= 0.82770E-03 Markov E=    -409.5823617     t=   751698.6
Qu     185405 E=     -391.7286290331 steps=  784 RMS= 0.88168E-03 Markov E=    -409.5823617     t=   751702.0
Qu     185406 E=     -400.6821635868 steps=  679 RMS= 0.97966E-03 Markov E=    -409.5823617     t=   751704.9
Qu     185407 E=     -394.0143855600 steps=  847 RMS= 0.58565E-03 Markov E=    -409.5823617     t=   751708.5
Qu     185408 E=     -401.3662125702 steps=  724 RMS= 0.88415E-03 Markov E=    -409.5823617     t=   751711.6
Qu     185409 E=     -400.8979382406 steps=  548 RMS= 0.89668E-03 Markov E=    -409.5823617     t=   751713.6
Qu     185410 E=     -409.5823493414 steps=  350 RMS= 0.99493E-03 Markov E=    -409.5823617     t=   751714.7
Qu     185411 E=     -401.3472248900 steps=  585 RMS= 0.96609E-03 Markov E=    -409.5823493     t=   751717.0
Qu     185412 E=     -395.3599469691 steps=  804 RMS= 0.58878E-03 Markov E=    -409.5823493     t=   751720.3
Qu     185413 E=     2126.8495700222 steps=  534 RMS= 0.81874E-03 Markov E=    -409.5823493     t=   751722.2
Qu     185414 E=     -409.6178708557 steps=  764 RMS= 0.84964E-03 Markov E=    -409.5823493     t=   751725.4
Qu     185415 E=     -386.8961283134 steps=  745 RMS= 0.81205E-03 Markov E=    -409.6178709     t=   751728.6
Qu     185416 E=     2984.9142872001 steps= 1430 RMS= 0.96879E-03 Markov E=    -409.6178709     t=   751735.6
Qu     185417 E=     -409.0584199449 steps=  447 RMS= 0.99401E-03 Markov E=    -409.6178709     t=   751737.0
Qu     185418 E=     -409.0550293566 steps=  708 RMS= 0.66672E-03 Markov E=    -409.0584199     t=   751740.0
Qu     185419 E=     -401.3472213163 steps=  518 RMS= 0.94149E-03 Markov E=    -409.0550294     t=   751741.9
Qu     185420 E=     -389.7600459645 steps=  566 RMS= 0.96678E-03 Markov E=    -409.0550294     t=   751744.1
Qu     185421 E=     -409.0550109545 steps=  387 RMS= 0.98502E-03 Markov E=    -409.0550294     t=   751745.3
Qu     185422 E=     -392.4845181285 steps=  703 RMS= 0.83993E-03 Markov E=    -409.0550110     t=   751748.3
Qu     185423 E=     2070.8266125216 steps=  611 RMS= 0.96264E-03 Markov E=    -409.0550110     t=   751750.7
Qu     185424 E=     -409.0550266228 steps=  391 RMS= 0.97425E-03 Markov E=    -409.0550110     t=   751751.9
Qu     185425 E=     -389.5886070053 steps=  777 RMS= 0.61870E-03 Markov E=    -409.0550266     t=   751755.2
Qu     185426 E=     -400.7947556423 steps=  698 RMS= 0.77428E-03 Markov E=    -409.0550266     t=   751758.1
Qu     185427 E=     -393.9206724930 steps=  410 RMS= 0.94245E-03 Markov E=    -409.0550266     t=   751759.4
Qu     185428 E=     -395.8041374390 steps=  491 RMS= 0.92102E-03 Markov E=    -409.0550266     t=   751761.1
Qu     185429 E=     -384.2031217853 steps=  587 RMS= 0.96909E-03 Markov E=    -409.0550266     t=   751763.4
Qu     185430 E=     -400.8308842150 steps=  716 RMS= 0.86706E-03 Markov E=    -409.0550266     t=   751766.5
Qu     185431 E=     2086.7643088260 steps=  762 RMS= 0.85820E-03 Markov E=    -409.0550266     t=   751769.7
Qu     185432 E=     -402.4294513570 steps=  866 RMS= 0.90370E-03 Markov E=    -409.0550266     t=   751773.4
Qu     185433 E=     -409.0550261596 steps=  653 RMS= 0.63941E-03 Markov E=    -409.0550266     t=   751776.0
Qu     185434 E=     -409.0550184691 steps=  390 RMS= 0.97759E-03 Markov E=    -409.0550262     t=   751777.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185435  did not converge
Qu     185435 E=   426668.3555154142 steps= 3714 RMS= 0.22938E-02 Markov E=    -409.0550185     t=   751798.1
WARNING - Quench  185436  did not converge
Qu     185436 E=  1863764.8038407040 steps=10000 RMS=  2.3258     Markov E=    -409.0550185     t=   751853.6
Qu     185437 E=     -400.8316050023 steps=  733 RMS= 0.77390E-03 Markov E=    -409.0550185     t=   751856.7
Qu     185438 E=     -397.5669288701 steps=  693 RMS= 0.68596E-03 Markov E=    -409.0550185     t=   751859.5
Qu     185439 E=     -386.5468438185 steps=  488 RMS= 0.97175E-03 Markov E=    -409.0550185     t=   751861.1
Qu     185440 E=     -396.9123619549 steps=  448 RMS= 0.94408E-03 Markov E=    -409.0550185     t=   751862.6
Qu     185441 E=     -390.7855415232 steps=  649 RMS= 0.90899E-03 Markov E=    -409.0550185     t=   751864.8
Qu     185442 E=     -395.3438195505 steps=  540 RMS= 0.89898E-03 Markov E=    -409.0550185     t=   751866.5
Qu     185443 E=     -397.6118799978 steps=  450 RMS= 0.94713E-03 Markov E=    -409.0550185     t=   751867.8
Qu     185444 E=     -400.8308946475 steps=  586 RMS= 0.81816E-03 Markov E=    -409.0550185     t=   751869.7
Qu     185445 E=     -400.7940724976 steps=  366 RMS= 0.99937E-03 Markov E=    -409.0550185     t=   751870.7
Qu     185446 E=     -389.2854899921 steps=  796 RMS= 0.88475E-03 Markov E=    -409.0550185     t=   751873.5
Qu     185447 E=     -409.0550189346 steps=  411 RMS= 0.90245E-03 Markov E=    -409.0550185     t=   751874.7
Qu     185448 E=     -390.3256573672 steps=  780 RMS= 0.99963E-03 Markov E=    -409.0550189     t=   751877.3
Qu     185449 E=     -390.3367066960 steps=  660 RMS= 0.68209E-03 Markov E=    -409.0550189     t=   751879.6
Qu     185450 E=     -400.3159736302 steps=  446 RMS= 0.99436E-03 Markov E=    -409.0550189     t=   751880.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     185451 E=     -409.0550195253 steps=  360 RMS= 0.92187E-03 Markov E=    -409.0550189     t=   751881.8
Qu     185452 E=     -409.0550106521 steps=  356 RMS= 0.92054E-03 Markov E=    -409.0550195     t=   751882.8
Qu     185453 E=     -379.5599697876 steps= 1018 RMS= 0.88136E-03 Markov E=    -409.0550107     t=   751886.6
Qu     185454 E=     -409.5823384610 steps=  411 RMS= 0.80647E-03 Markov E=    -409.0550107     t=   751887.8
Qu     185455 E=     -401.3471862195 steps=  747 RMS= 0.94800E-03 Markov E=    -409.5823385     t=   751890.4
Qu     185456 E=     -409.5823347439 steps=  360 RMS= 0.94538E-03 Markov E=    -409.5823385     t=   751891.4
Qu     185457 E=     -409.5823432388 steps=  348 RMS= 0.74801E-03 Markov E=    -409.5823347     t=   751892.3
Qu     185458 E=     2981.9195808694 steps=  548 RMS= 0.97433E-03 Markov E=    -409.5823432     t=   751894.1
Qu     185459 E=     -409.5823428857 steps=  339 RMS= 0.78318E-03 Markov E=    -409.5823432     t=   751895.0
Qu     185460 E=     -404.2346386268 steps=  394 RMS= 0.88898E-03 Markov E=    -409.5823429     t=   751896.1
Qu     185461 E=     -400.7947256442 steps=  957 RMS= 0.68300E-03 Markov E=    -409.5823429     t=   751899.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185462  did not converge
Qu     185462 E=   407370.5235612296 steps= 8228 RMS= 0.41839E-02 Markov E=    -409.5823429     t=   751938.1
Qu     185463 E=     -384.3273227674 steps=  729 RMS= 0.92315E-03 Markov E=    -409.5823429     t=   751940.7
Qu     185464 E=     -409.0550192272 steps=  391 RMS= 0.93065E-03 Markov E=    -409.5823429     t=   751941.8
Qu     185465 E=     -409.0550035023 steps=  625 RMS= 0.85652E-03 Markov E=    -409.0550192     t=   751943.9
Qu     185466 E=     -409.0550174288 steps=  341 RMS= 0.96330E-03 Markov E=    -409.0550035     t=   751944.8
Qu     185467 E=     -390.3890074700 steps=  856 RMS= 0.70762E-03 Markov E=    -409.0550174     t=   751947.8
Qu     185468 E=     -400.8308938634 steps=  389 RMS= 0.86781E-03 Markov E=    -409.0550174     t=   751948.9
WARNING - Quench  185469  did not converge
Qu     185469 E=  1005837.1678838380 steps=10000 RMS= 0.30315     Markov E=    -409.0550174     t=   751992.1
Qu     185470 E=     -397.5669242664 steps=  706 RMS= 0.54795E-03 Markov E=    -409.0550174     t=   751994.5
Qu     185471 E=     -390.3367100049 steps=  733 RMS= 0.60113E-03 Markov E=    -409.0550174     t=   751997.1
Qu     185472 E=     -409.0550148774 steps=  417 RMS= 0.94450E-03 Markov E=    -409.0550174     t=   751998.3
Qu     185473 E=     -409.0550260405 steps=  555 RMS= 0.69307E-03 Markov E=    -409.0550149     t=   752000.1
Qu     185474 E=     -399.0227502323 steps=  621 RMS= 0.91383E-03 Markov E=    -409.0550260     t=   752002.2
Qu     185475 E=     -400.8308974560 steps=  709 RMS= 0.78450E-03 Markov E=    -409.0550260     t=   752004.7
Qu     185476 E=     -409.0550157043 steps=  304 RMS= 0.71369E-03 Markov E=    -409.0550260     t=   752005.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185477  did not converge
Qu     185477 E=   426668.3555026505 steps= 4003 RMS= 0.50432E-02 Markov E=    -409.0550157     t=   752023.6
Qu     185478 E=     -409.0549840232 steps=  347 RMS= 0.96424E-03 Markov E=    -409.0550157     t=   752024.6
Qu     185479 E=     -390.6611625781 steps=  525 RMS= 0.79537E-03 Markov E=    -409.0549840     t=   752026.2
Qu     185480 E=     -404.2373653946 steps=  303 RMS= 0.90817E-03 Markov E=    -409.0549840     t=   752027.0
Qu     185481 E=     -398.0725303233 steps=  630 RMS= 0.92996E-03 Markov E=    -409.0549840     t=   752029.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185482  did not converge
Qu     185482 E=     4017.3299170170 steps=  986 RMS= 0.74235E-02 Markov E=    -409.0549840     t=   752032.9
Qu     185483 E=     -398.1195192413 steps=  614 RMS= 0.99295E-03 Markov E=    -409.0549840     t=   752034.8
Qu     185484 E=     -387.4049230185 steps=  518 RMS= 0.95986E-03 Markov E=    -409.0549840     t=   752036.4
Qu     185485 E=     -390.3367168907 steps=  786 RMS= 0.75730E-03 Markov E=    -409.0549840     t=   752039.3
Qu     185486 E=     -407.3981793549 steps=  332 RMS= 0.77831E-03 Markov E=    -409.0549840     t=   752040.1
Qu     185487 E=     -409.0550187137 steps=  387 RMS= 0.99765E-03 Markov E=    -409.0549840     t=   752041.2
Qu     185488 E=   148734.1444960135 steps= 4928 RMS= 0.96434E-03 Markov E=    -409.0550187     t=   752062.8
Qu     185489 E=     -409.0966039292 steps=  698 RMS= 0.86754E-03 Markov E=    -409.0550187     t=   752065.2
Qu     185490 E=     -409.0550309435 steps=  677 RMS= 0.74689E-03 Markov E=    -409.0966039     t=   752067.5
Qu     185491 E=     -408.8492358708 steps=  951 RMS= 0.78359E-03 Markov E=    -409.0550309     t=   752070.9
Qu     185492 E=     -392.5954633531 steps=  747 RMS= 0.68168E-03 Markov E=    -409.0550309     t=   752073.5
Qu     185493 E=     -395.6863823864 steps=  452 RMS= 0.92777E-03 Markov E=    -409.0550309     t=   752074.8
Qu     185494 E=     -409.0550008007 steps=  362 RMS= 0.97938E-03 Markov E=    -409.0550309     t=   752075.8
Qu     185495 E=     -400.8308893340 steps=  663 RMS= 0.67468E-03 Markov E=    -409.0550008     t=   752078.1
Qu     185496 E=     -408.7515205301 steps=  347 RMS= 0.90221E-03 Markov E=    -409.0550008     t=   752079.0
Qu     185497 E=     -400.2926630382 steps=  419 RMS= 0.89114E-03 Markov E=    -408.7515205     t=   752080.1
Qu     185498 E=     -400.3089743956 steps=  737 RMS= 0.91024E-03 Markov E=    -408.7515205     t=   752082.7
Qu     185499 E=     -400.7831351194 steps=  327 RMS= 0.98668E-03 Markov E=    -408.7515205     t=   752083.5
Qu     185500 E=     -400.7831340184 steps=  384 RMS= 0.99322E-03 Markov E=    -408.7515205     t=   752084.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     185501 E=     -397.1627734512 steps=  732 RMS= 0.67831E-03 Markov E=    -408.7515205     t=   752087.1
Qu     185502 E=     -400.7831065862 steps=  359 RMS= 0.87108E-03 Markov E=    -408.7515205     t=   752088.1
Qu     185503 E=     -408.7515580360 steps=  300 RMS= 0.94570E-03 Markov E=    -408.7515205     t=   752088.8
Qu     185504 E=     -401.6685955691 steps=  460 RMS= 0.97883E-03 Markov E=    -408.7515580     t=   752090.2
Qu     185505 E=     -408.7515559343 steps=  458 RMS= 0.94903E-03 Markov E=    -408.7515580     t=   752091.5
Qu     185506 E=     -403.2995126067 steps=  436 RMS= 0.88688E-03 Markov E=    -408.7515559     t=   752092.8
Qu     185507 E=     -404.6783223134 steps=  522 RMS= 0.92561E-03 Markov E=    -408.7515559     t=   752094.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185508  did not converge
Qu     185508 E=   407371.0965120526 steps= 5249 RMS= 0.98135E-02 Markov E=    -408.7515559     t=   752118.3
Qu     185509 E=     -387.6866691492 steps=  508 RMS= 0.83969E-03 Markov E=    -408.7515559     t=   752119.9
Qu     185510 E=     -408.7515793464 steps=  478 RMS= 0.85104E-03 Markov E=    -408.7515559     t=   752121.3
Qu     185511 E=     -395.7946401164 steps=  518 RMS= 0.96326E-03 Markov E=    -408.7515793     t=   752122.9
Qu     185512 E=     -408.7515532885 steps=  341 RMS= 0.99782E-03 Markov E=    -408.7515793     t=   752123.8
Qu     185513 E=     -396.0450464061 steps=  504 RMS= 0.85000E-03 Markov E=    -408.7515533     t=   752125.3
WARNING - Quench  185514  did not converge
Qu     185514 E=  1455097.7454647120 steps=10000 RMS=  1.4062     Markov E=    -408.7515533     t=   752169.5
Qu     185515 E=     -408.7515756684 steps=  472 RMS= 0.85739E-03 Markov E=    -408.7515533     t=   752170.9
Qu     185516 E=     -400.2689631989 steps=  579 RMS= 0.92547E-03 Markov E=    -408.7515757     t=   752172.8
Qu     185517 E=     -408.7515785294 steps=  523 RMS= 0.92124E-03 Markov E=    -408.7515757     t=   752174.5
Qu     185518 E=     -397.1192520930 steps=  559 RMS= 0.73250E-03 Markov E=    -408.7515785     t=   752176.2
Qu     185519 E=     -408.7515722605 steps=  385 RMS= 0.86534E-03 Markov E=    -408.7515785     t=   752177.3
Qu     185520 E=     -387.8001026724 steps=  731 RMS= 0.96750E-03 Markov E=    -408.7515723     t=   752179.8
Qu     185521 E=     -399.2648915412 steps=  575 RMS= 0.89235E-03 Markov E=    -408.7515723     t=   752181.6
Qu     185522 E=     -394.3709796247 steps=  753 RMS= 0.90689E-03 Markov E=    -408.7515723     t=   752184.2
Qu     185523 E=     -384.7530303505 steps=  571 RMS= 0.97214E-03 Markov E=    -408.7515723     t=   752186.0
Qu     185524 E=     -397.3842984454 steps=  648 RMS= 0.74531E-03 Markov E=    -408.7515723     t=   752188.2
Qu     185525 E=     -392.3122333297 steps=  740 RMS= 0.55819E-03 Markov E=    -408.7515723     t=   752190.7
Qu     185526 E=     -408.7515650889 steps=  299 RMS= 0.94159E-03 Markov E=    -408.7515723     t=   752191.5
Qu     185527 E=     -400.1825933619 steps=  461 RMS= 0.97006E-03 Markov E=    -408.7515651     t=   752192.8
Qu     185528 E=     -400.2925979075 steps=  552 RMS= 0.93504E-03 Markov E=    -408.7515651     t=   752194.6
Qu     185529 E=     -397.1627678410 steps=  497 RMS= 0.97172E-03 Markov E=    -408.7515651     t=   752196.0
Qu     185530 E=     -408.7515751262 steps=  332 RMS= 0.85622E-03 Markov E=    -408.7515651     t=   752196.9
Qu     185531 E=     -389.2898894137 steps=  663 RMS= 0.96623E-03 Markov E=    -408.7515751     t=   752199.1
Qu     185532 E=     -400.7831273581 steps=  380 RMS= 0.87732E-03 Markov E=    -408.7515751     t=   752200.2
Qu     185533 E=     -408.7515746671 steps=  317 RMS= 0.98556E-03 Markov E=    -408.7515751     t=   752201.0
Qu     185534 E=     -396.3617519390 steps=  541 RMS= 0.96092E-03 Markov E=    -408.7515747     t=   752202.7
Qu     185535 E=     -397.1287114597 steps=  842 RMS= 0.46523E-03 Markov E=    -408.7515747     t=   752205.7
Qu     185536 E=     -408.7515715233 steps=  329 RMS= 0.93569E-03 Markov E=    -408.7515747     t=   752206.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185537  did not converge
Qu     185537 E=   418576.9225955892 steps= 7392 RMS= 0.10997E-01 Markov E=    -408.7515715     t=   752240.0
Qu     185538 E=     -404.1936516085 steps=  372 RMS= 0.97532E-03 Markov E=    -408.7515715     t=   752241.0
Qu     185539 E=     -409.2817721162 steps=  387 RMS= 0.90371E-03 Markov E=    -408.7515715     t=   752242.0
Qu     185540 E=     -397.5346126981 steps=  608 RMS= 0.82706E-03 Markov E=    -409.2817721     t=   752244.0
Qu     185541 E=     -382.9295323245 steps=  829 RMS= 0.89456E-03 Markov E=    -409.2817721     t=   752247.0
Qu     185542 E=     -393.4334256694 steps=  619 RMS= 0.88117E-03 Markov E=    -409.2817721     t=   752249.0
Qu     185543 E=     -405.0107701790 steps=  509 RMS= 0.90049E-03 Markov E=    -409.2817721     t=   752250.5
Qu     185544 E=     -390.9345176694 steps=  635 RMS= 0.96045E-03 Markov E=    -409.2817721     t=   752252.7
Qu     185545 E=     -400.7712544232 steps=  490 RMS= 0.83974E-03 Markov E=    -409.2817721     t=   752254.1
Qu     185546 E=     -396.1546827517 steps=  426 RMS= 0.90508E-03 Markov E=    -409.2817721     t=   752255.3
Qu     185547 E=     -408.9037698258 steps=  436 RMS= 0.83848E-03 Markov E=    -409.2817721     t=   752256.6
Qu     185548 E=     -406.3612416303 steps=  415 RMS= 0.93776E-03 Markov E=    -409.2817721     t=   752257.8
Qu     185549 E=     -394.2142638403 steps=  516 RMS= 0.77801E-03 Markov E=    -406.3612416     t=   752259.4
Qu     185550 E=     -402.9789396027 steps=  446 RMS= 0.83481E-03 Markov E=    -406.3612416     t=   752260.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     185551 E=     -372.7299178129 steps=  960 RMS= 0.93592E-03 Markov E=    -406.3612416     t=   752264.3
Qu     185552 E=     -391.3694622226 steps=  662 RMS= 0.93546E-03 Markov E=    -406.3612416     t=   752266.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185553  did not converge
Qu     185553 E=   558701.8343292598 steps= 5978 RMS= 0.19574E-01 Markov E=    -406.3612416     t=   752293.5
Qu     185554 E=     -402.4486092247 steps=  543 RMS= 0.79070E-03 Markov E=    -406.3612416     t=   752295.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185555  did not converge
Qu     185555 E=  1067065.1812564280 steps= 9301 RMS= 0.40488E-01 Markov E=    -406.3612416     t=   752337.7
Qu     185556 E=     -404.5731313101 steps=  435 RMS= 0.77543E-03 Markov E=    -406.3612416     t=   752338.9
Qu     185557 E=     -406.3612517125 steps=  296 RMS= 0.82608E-03 Markov E=    -406.3612416     t=   752339.7
Qu     185558 E=     -404.5731518112 steps=  351 RMS= 0.96438E-03 Markov E=    -406.3612517     t=   752340.6
Qu     185559 E=     -401.3046382802 steps=  628 RMS= 0.90264E-03 Markov E=    -404.5731518     t=   752342.7
Qu     185560 E=     -401.6172359396 steps=  938 RMS= 0.79420E-03 Markov E=    -404.5731518     t=   752346.0
Qu     185561 E=     -404.5731348829 steps=  415 RMS= 0.86265E-03 Markov E=    -404.5731518     t=   752347.2
Qu     185562 E=     -389.1474621525 steps=  565 RMS= 0.98473E-03 Markov E=    -404.5731349     t=   752349.0
Qu     185563 E=     -390.0818653941 steps=  757 RMS= 0.59545E-03 Markov E=    -404.5731349     t=   752351.6
Qu     185564 E=     -405.1543742710 steps=  413 RMS= 0.64801E-03 Markov E=    -404.5731349     t=   752352.7
Qu     185565 E=     -401.3056383353 steps=  685 RMS= 0.87546E-03 Markov E=    -405.1543743     t=   752355.6
Qu     185566 E=   147329.3557021225 steps= 5173 RMS= 0.88446E-03 Markov E=    -405.1543743     t=   752384.7
Qu     185567 E=     -392.9908353005 steps=  542 RMS= 0.99925E-03 Markov E=    -405.1543743     t=   752386.6
Qu     185568 E=     -403.5489689265 steps=  387 RMS= 0.97530E-03 Markov E=    -405.1543743     t=   752387.8
Qu     185569 E=     -397.7442268502 steps=  583 RMS= 0.93082E-03 Markov E=    -403.5489689     t=   752390.0
Qu     185570 E=     -397.7442178309 steps=  437 RMS= 0.81946E-03 Markov E=    -403.5489689     t=   752391.4
Qu     185571 E=     -395.6349735150 steps=  423 RMS= 0.78799E-03 Markov E=    -403.5489689     t=   752392.7
Qu     185572 E=     -399.5147361456 steps=  651 RMS= 0.72652E-03 Markov E=    -403.5489689     t=   752395.3
Qu     185573 E=     2084.1791959958 steps=  475 RMS= 0.90575E-03 Markov E=    -403.5489689     t=   752396.9
Qu     185574 E=     -405.1543579057 steps=  369 RMS= 0.88005E-03 Markov E=    -403.5489689     t=   752398.0
Qu     185575 E=     -399.5204705850 steps=  698 RMS= 0.88156E-03 Markov E=    -405.1543579     t=   752400.8
Qu     185576 E=     -405.1545344467 steps=  654 RMS= 0.80203E-03 Markov E=    -405.1543579     t=   752403.5
Qu     185577 E=     2919.3436012747 steps=  404 RMS= 0.99781E-03 Markov E=    -405.1545344     t=   752404.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185578  did not converge
Qu     185578 E=   560736.6100636263 steps=  374 RMS=  33.743     Markov E=    -405.1545344     t=   752406.5
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     185579 E=     -405.1543385547 steps=  358 RMS= 0.85389E-03 Markov E=    -405.1545344     t=   752407.6
Qu     185580 E=     -399.1545150884 steps=  519 RMS= 0.95577E-03 Markov E=    -405.1543386     t=   752409.4
Qu     185581 E=     -392.8595066293 steps=  762 RMS= 0.76924E-03 Markov E=    -405.1543386     t=   752412.6
Qu     185582 E=     -405.2980383863 steps=  297 RMS= 0.88429E-03 Markov E=    -405.1543386     t=   752413.4
Qu     185583 E=     -405.1543576452 steps=  430 RMS= 0.99743E-03 Markov E=    -405.2980384     t=   752414.8
Qu     185584 E=     -405.1543674068 steps=  374 RMS= 0.89793E-03 Markov E=    -405.1543576     t=   752415.9
Qu     185585 E=     -401.3047746222 steps=  538 RMS= 0.80430E-03 Markov E=    -405.1543674     t=   752418.0
Qu     185586 E=     -405.2980254968 steps=  346 RMS= 0.90297E-03 Markov E=    -405.1543674     t=   752419.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185587  did not converge
Qu     185587 E=     -400.1991901784 steps=  987 RMS= 0.79569E-02 Markov E=    -405.2980255     t=   752423.6
Qu     185588 E=     -405.2980475983 steps=  462 RMS= 0.79618E-03 Markov E=    -405.2980255     t=   752425.2
Qu     185589 E=     -402.1998635302 steps=  456 RMS= 0.94110E-03 Markov E=    -405.2980476     t=   752426.8
Qu     185590 E=     -404.8427779081 steps=  318 RMS= 0.96529E-03 Markov E=    -405.2980476     t=   752427.7
Qu     185591 E=     -404.5731484369 steps=  361 RMS= 0.78463E-03 Markov E=    -405.2980476     t=   752428.7
Qu     185592 E=     -404.5731100166 steps=  338 RMS= 0.99260E-03 Markov E=    -404.5731484     t=   752429.7
Qu     185593 E=     -406.3612667679 steps=  521 RMS= 0.85663E-03 Markov E=    -404.5731100     t=   752431.7
Qu     185594 E=     -403.1225198452 steps=  395 RMS= 0.95976E-03 Markov E=    -406.3612668     t=   752432.9
Qu     185595 E=     -402.0311759612 steps=  383 RMS= 0.85068E-03 Markov E=    -406.3612668     t=   752434.1
Qu     185596 E=     -402.0311956967 steps=  506 RMS= 0.94761E-03 Markov E=    -406.3612668     t=   752435.9
Qu     185597 E=     -406.3612648988 steps=  347 RMS= 0.78765E-03 Markov E=    -406.3612668     t=   752436.9
Qu     185598 E=     -388.9782927294 steps=  530 RMS= 0.98820E-03 Markov E=    -406.3612649     t=   752438.9
Qu     185599 E=     -402.4486273555 steps=  394 RMS= 0.96951E-03 Markov E=    -406.3612649     t=   752440.1
Qu     185600 E=     -406.3612322005 steps=  284 RMS= 0.97571E-03 Markov E=    -406.3612649     t=   752440.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     185601 E=     -405.0193783591 steps=  290 RMS= 0.92012E-03 Markov E=    -406.3612322     t=   752441.7
Qu     185602 E=     -397.6264164396 steps=  641 RMS= 0.95461E-03 Markov E=    -406.3612322     t=   752444.2
Qu     185603 E=     -401.8619213250 steps=  519 RMS= 0.91709E-03 Markov E=    -406.3612322     t=   752446.0
Qu     185604 E=     -396.1361079669 steps=  642 RMS= 0.86406E-03 Markov E=    -406.3612322     t=   752448.6
Qu     185605 E=     -394.4062896103 steps=  318 RMS= 0.86898E-03 Markov E=    -406.3612322     t=   752449.5
Qu     185606 E=     -404.5731468757 steps=  385 RMS= 0.83667E-03 Markov E=    -406.3612322     t=   752450.7
Qu     185607 E=     -391.7132757284 steps=  762 RMS= 0.94383E-03 Markov E=    -406.3612322     t=   752453.8
Qu     185608 E=     -391.9285214802 steps=  444 RMS= 0.95849E-03 Markov E=    -406.3612322     t=   752455.3
Qu     185609 E=     -401.8037440412 steps=  532 RMS= 0.86385E-03 Markov E=    -406.3612322     t=   752457.2
Qu     185610 E=     -402.4486107629 steps=  355 RMS= 0.93435E-03 Markov E=    -406.3612322     t=   752458.3
Qu     185611 E=     -399.5766920496 steps=  597 RMS= 0.94806E-03 Markov E=    -406.3612322     t=   752460.6
Qu     185612 E=     -402.2094349817 steps=  490 RMS= 0.63767E-03 Markov E=    -406.3612322     t=   752462.3
Qu     185613 E=     -403.4776127752 steps=  647 RMS= 0.97457E-03 Markov E=    -406.3612322     t=   752465.0
Qu     185614 E=     -399.5994359324 steps=  382 RMS= 0.91015E-03 Markov E=    -406.3612322     t=   752466.1
Qu     185615 E=     -402.4486090598 steps=  475 RMS= 0.81762E-03 Markov E=    -406.3612322     t=   752467.8
Qu     185616 E=     -402.4241438480 steps=  572 RMS= 0.99023E-03 Markov E=    -406.3612322     t=   752469.9
Qu     185617 E=     -401.9820217573 steps=  513 RMS= 0.90179E-03 Markov E=    -406.3612322     t=   752471.8
Qu     185618 E=     -394.9997991978 steps=  448 RMS= 0.78557E-03 Markov E=    -406.3612322     t=   752473.3
Qu     185619 E=     -396.8135310821 steps=  625 RMS= 0.75583E-03 Markov E=    -406.3612322     t=   752475.7
Qu     185620 E=     -403.4775878358 steps=  466 RMS= 0.83252E-03 Markov E=    -406.3612322     t=   752477.4
Qu     185621 E=     -406.3612507851 steps=  346 RMS= 0.98411E-03 Markov E=    -406.3612322     t=   752478.4
Qu     185622 E=     -405.2380191947 steps=  339 RMS= 0.90691E-03 Markov E=    -406.3612508     t=   752479.4
Qu     185623 E=     -394.0708853726 steps=  639 RMS= 0.93968E-03 Markov E=    -406.3612508     t=   752482.0
Qu     185624 E=     -394.7909497447 steps=  584 RMS= 0.97589E-03 Markov E=    -406.3612508     t=   752484.2
Qu     185625 E=     -390.5859505611 steps=  766 RMS= 0.93560E-03 Markov E=    -406.3612508     t=   752487.6
Qu     185626 E=     -393.1540776348 steps=  418 RMS= 0.97687E-03 Markov E=    -406.3612508     t=   752488.9
Qu     185627 E=     -403.5991894436 steps=  538 RMS= 0.73285E-03 Markov E=    -406.3612508     t=   752490.9
Qu     185628 E=     -405.1843511982 steps=  345 RMS= 0.92581E-03 Markov E=    -406.3612508     t=   752491.9
Qu     185629 E=     -405.1843577042 steps=  308 RMS= 0.84420E-03 Markov E=    -405.1843512     t=   752492.8
Qu     185630 E=     -402.0311748504 steps=  467 RMS= 0.88915E-03 Markov E=    -405.1843577     t=   752494.4
Qu     185631 E=     -399.0129329259 steps=  558 RMS= 0.97652E-03 Markov E=    -405.1843577     t=   752496.5
Qu     185632 E=     -391.6413035999 steps=  433 RMS= 0.90675E-03 Markov E=    -405.1843577     t=   752497.8
Qu     185633 E=     -405.1843494755 steps=  343 RMS= 0.86756E-03 Markov E=    -405.1843577     t=   752498.8
Qu     185634 E=     -402.7987005542 steps=  473 RMS= 0.95070E-03 Markov E=    -405.1843495     t=   752500.4
Qu     185635 E=     1947.8155407014 steps=  907 RMS= 0.76324E-03 Markov E=    -402.7987006     t=   752504.3
Qu     185636 E=     -402.4863293681 steps=  397 RMS= 0.82709E-03 Markov E=    -402.7987006     t=   752505.6
Qu     185637 E=     -389.0672899818 steps=  436 RMS= 0.90158E-03 Markov E=    -402.4863294     t=   752507.0
Qu     185638 E=     -404.7130461139 steps=  368 RMS= 0.59752E-03 Markov E=    -402.4863294     t=   752508.1
Qu     185639 E=     -400.5193032704 steps=  544 RMS= 0.90668E-03 Markov E=    -404.7130461     t=   752510.1
Qu     185640 E=     -404.7130293021 steps=  288 RMS= 0.92342E-03 Markov E=    -404.7130461     t=   752510.9
Qu     185641 E=     -396.1248761347 steps=  378 RMS= 0.93266E-03 Markov E=    -404.7130293     t=   752512.0
Qu     185642 E=     -388.7659412203 steps=  400 RMS= 0.71693E-03 Markov E=    -404.7130293     t=   752513.2
Qu     185643 E=     -394.8963415239 steps=  788 RMS= 0.91421E-03 Markov E=    -404.7130293     t=   752516.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185644  did not converge
Qu     185644 E=  1487970.9791075910 steps= 8061 RMS= 0.10546E-01 Markov E=    -404.7130293     t=   752562.3
Qu     185645 E=     -404.7130415563 steps=  363 RMS= 0.88367E-03 Markov E=    -404.7130293     t=   752563.4
Qu     185646 E=     -396.5606243147 steps=  714 RMS= 0.91729E-03 Markov E=    -404.7130416     t=   752566.5
Qu     185647 E=     -388.4463956805 steps=  410 RMS= 0.95724E-03 Markov E=    -404.7130416     t=   752567.8
Qu     185648 E=     -402.7143905545 steps=  393 RMS= 0.86137E-03 Markov E=    -404.7130416     t=   752569.0
Qu     185649 E=     -392.8456896715 steps=  526 RMS= 0.95966E-03 Markov E=    -404.7130416     t=   752571.0
Qu     185650 E=     -399.4854183850 steps=  362 RMS= 0.94918E-03 Markov E=    -404.7130416     t=   752572.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     185651 E=     -402.4492251255 steps=  501 RMS= 0.96724E-03 Markov E=    -404.7130416     t=   752573.9
Qu     185652 E=     -388.4727090759 steps=  551 RMS= 0.87751E-03 Markov E=    -404.7130416     t=   752576.0
Qu     185653 E=     -401.1860931335 steps=  473 RMS= 0.84584E-03 Markov E=    -404.7130416     t=   752577.6
Qu     185654 E=     -404.7130445037 steps=  493 RMS= 0.94893E-03 Markov E=    -404.7130416     t=   752579.3
Qu     185655 E=     -402.0255890896 steps=  629 RMS= 0.96803E-03 Markov E=    -404.7130445     t=   752581.8
Qu     185656 E=     -404.7130392204 steps=  446 RMS= 0.97755E-03 Markov E=    -404.7130445     t=   752583.4
Qu     185657 E=     -405.1954499829 steps=  782 RMS= 0.82199E-03 Markov E=    -404.7130392     t=   752586.9
Qu     185658 E=     -405.1954665254 steps=  494 RMS= 0.87569E-03 Markov E=    -405.1954500     t=   752588.6
Qu     185659 E=     -405.1954479035 steps=  413 RMS= 0.90352E-03 Markov E=    -405.1954665     t=   752590.0
Qu     185660 E=     -405.1954508307 steps=  383 RMS= 0.95285E-03 Markov E=    -405.1954479     t=   752591.1
Qu     185661 E=     -405.1954449507 steps=  516 RMS= 0.97912E-03 Markov E=    -405.1954508     t=   752593.0
Qu     185662 E=     -393.8045920455 steps=  487 RMS= 0.83578E-03 Markov E=    -405.1954450     t=   752594.7
WARNING - Quench  185663  did not converge
Qu     185663 E=   912833.9129726500 steps=10000 RMS=  4.7655     Markov E=    -405.1954450     t=   752653.0
Qu     185664 E=     -401.3581390645 steps=  764 RMS= 0.91822E-03 Markov E=    -405.1954450     t=   752656.1
Qu     185665 E=     -400.1449840563 steps=  371 RMS= 0.87823E-03 Markov E=    -405.1954450     t=   752657.2
Qu     185666 E=     -405.1954528076 steps=  468 RMS= 0.93595E-03 Markov E=    -405.1954450     t=   752658.8
Qu     185667 E=     -405.1954342011 steps=  467 RMS= 0.94405E-03 Markov E=    -405.1954528     t=   752660.4
Qu     185668 E=     -402.9973117494 steps=  658 RMS= 0.98246E-03 Markov E=    -405.1954342     t=   752663.0
Qu     185669 E=     -402.1129967309 steps=  433 RMS= 0.88656E-03 Markov E=    -405.1954342     t=   752664.4
Qu     185670 E=     -405.1954542326 steps=  465 RMS= 0.91855E-03 Markov E=    -405.1954342     t=   752666.0
Qu     185671 E=     -389.1208636560 steps=  706 RMS= 0.89551E-03 Markov E=    -405.1954542     t=   752668.8
Qu     185672 E=     -405.1954561605 steps=  492 RMS= 0.85752E-03 Markov E=    -405.1954542     t=   752670.6
Qu     185673 E=     -405.1954251713 steps=  264 RMS= 0.84949E-03 Markov E=    -405.1954562     t=   752671.3
Qu     185674 E=     -405.1954551429 steps=  449 RMS= 0.76278E-03 Markov E=    -405.1954252     t=   752672.8
Qu     185675 E=     -399.2750105539 steps=  586 RMS= 0.90473E-03 Markov E=    -405.1954551     t=   752675.0
Qu     185676 E=     -401.3592955700 steps=  447 RMS= 0.88385E-03 Markov E=    -405.1954551     t=   752676.5
Qu     185677 E=     -401.3596796843 steps=  538 RMS= 0.96508E-03 Markov E=    -401.3592956     t=   752678.4
Qu     185678 E=     -392.8399906190 steps=  356 RMS= 0.94404E-03 Markov E=    -401.3596797     t=   752679.4
Qu     185679 E=     -401.3596911016 steps=  517 RMS= 0.76286E-03 Markov E=    -401.3596797     t=   752681.3
Qu     185680 E=     -396.8457704677 steps=  759 RMS= 0.84404E-03 Markov E=    -401.3596911     t=   752684.5
Qu     185681 E=     -394.9014049214 steps=  497 RMS= 0.97105E-03 Markov E=    -401.3596911     t=   752686.2
Qu     185682 E=     -401.7482846602 steps=  421 RMS= 0.78932E-03 Markov E=    -401.3596911     t=   752687.5
Qu     185683 E=     -395.9469253000 steps=  760 RMS= 0.88086E-03 Markov E=    -401.7482847     t=   752690.7
Qu     185684 E=     -405.1957511226 steps=  412 RMS= 0.79206E-03 Markov E=    -401.7482847     t=   752692.0
Qu     185685 E=     -405.1954384229 steps=  301 RMS= 0.98908E-03 Markov E=    -405.1957511     t=   752692.8
Qu     185686 E=     -400.2155962053 steps=  516 RMS= 0.97318E-03 Markov E=    -405.1954384     t=   752694.7
Qu     185687 E=     -395.8383349177 steps=  632 RMS= 0.75377E-03 Markov E=    -405.1954384     t=   752697.1
WARNING - Quench  185688  did not converge
Qu     185688 E=  1063059.8751032860 steps=10000 RMS= 0.78292     Markov E=    -405.1954384     t=   752752.7
Qu     185689 E=     -405.2566946833 steps=  727 RMS= 0.78953E-03 Markov E=    -405.1954384     t=   752755.7
Qu     185690 E=     -405.1954486621 steps=  511 RMS= 0.99758E-03 Markov E=    -405.2566947     t=   752757.5
Qu     185691 E=     -405.1954549707 steps=  439 RMS= 0.80873E-03 Markov E=    -405.1954487     t=   752758.9
Qu     185692 E=     -404.7130389859 steps=  478 RMS= 0.91973E-03 Markov E=    -405.1954550     t=   752760.6
Qu     185693 E=     -394.7486712621 steps=  398 RMS= 0.98747E-03 Markov E=    -404.7130390     t=   752761.8
Qu     185694 E=     -404.7130322219 steps=  568 RMS= 0.92075E-03 Markov E=    -404.7130390     t=   752764.1
Qu     185695 E=     -374.5124530588 steps= 1089 RMS= 0.88905E-03 Markov E=    -404.7130322     t=   752769.1
Qu     185696 E=     -404.7130429420 steps=  367 RMS= 0.65731E-03 Markov E=    -404.7130322     t=   752770.2
Qu     185697 E=     -404.5581104089 steps=  428 RMS= 0.82761E-03 Markov E=    -404.7130429     t=   752771.6
Qu     185698 E=     -392.1606151967 steps=  426 RMS= 0.94717E-03 Markov E=    -404.5581104     t=   752772.9
Qu     185699 E=     -399.8167451078 steps=  492 RMS= 0.99806E-03 Markov E=    -404.5581104     t=   752774.6
Qu     185700 E=     -405.1954547682 steps=  410 RMS= 0.93933E-03 Markov E=    -404.5581104     t=   752775.9
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     185701 E=     -394.2582005814 steps=  699 RMS= 0.57635E-03 Markov E=    -405.1954548     t=   752778.8
Qu     185702 E=     -404.7130337896 steps=  435 RMS= 0.79084E-03 Markov E=    -405.1954548     t=   752780.2
Qu     185703 E=     -404.7130388299 steps=  434 RMS= 0.88115E-03 Markov E=    -404.7130338     t=   752781.6
Qu     185704 E=     -392.3850220539 steps=  524 RMS= 0.85568E-03 Markov E=    -404.7130388     t=   752783.5
Qu     185705 E=     -404.7130238477 steps=  470 RMS= 0.98194E-03 Markov E=    -404.7130388     t=   752785.1
Qu     185706 E=     -404.7130378568 steps=  331 RMS= 0.83214E-03 Markov E=    -404.7130238     t=   752786.1
Qu     185707 E=     -390.0968190008 steps=  907 RMS= 0.74589E-03 Markov E=    -404.7130379     t=   752790.2
Qu     185708 E=     -403.4776009914 steps=  541 RMS= 0.87358E-03 Markov E=    -404.7130379     t=   752792.2
Qu     185709 E=     -404.7130308181 steps=  412 RMS= 0.91983E-03 Markov E=    -404.7130379     t=   752793.5
Qu     185710 E=     -391.2649604845 steps=  696 RMS= 0.96630E-03 Markov E=    -404.7130308     t=   752796.4
Qu     185711 E=     -404.6867309314 steps=  511 RMS= 0.87215E-03 Markov E=    -404.7130308     t=   752798.2
Qu     185712 E=     -393.8886426356 steps=  743 RMS= 0.82498E-03 Markov E=    -404.6867309     t=   752801.3
Qu     185713 E=     -384.2088070329 steps=  667 RMS= 0.91275E-03 Markov E=    -404.6867309     t=   752804.0
Qu     185714 E=     -397.7002430459 steps=  544 RMS= 0.87997E-03 Markov E=    -404.6867309     t=   752806.0
WARNING - Quench  185715  did not converge
Qu     185715 E=  1972554.3924137620 steps=10000 RMS= 0.41252     Markov E=    -404.6867309     t=   752864.0
Qu     185716 E=     -404.6867118322 steps=  411 RMS= 0.86160E-03 Markov E=    -404.6867309     t=   752865.3
Qu     185717 E=     -390.4856227614 steps=  676 RMS= 0.68752E-03 Markov E=    -404.6867118     t=   752868.0
Qu     185718 E=     -404.6867064291 steps=  304 RMS= 0.93479E-03 Markov E=    -404.6867118     t=   752868.9
Qu     185719 E=     -405.8405297941 steps=  333 RMS= 0.92990E-03 Markov E=    -404.6867064     t=   752869.8
Qu     185720 E=     -400.3734003571 steps=  340 RMS= 0.94211E-03 Markov E=    -405.8405298     t=   752870.8
Qu     185721 E=     -402.0603170310 steps=  384 RMS= 0.81909E-03 Markov E=    -405.8405298     t=   752872.0
Qu     185722 E=     -399.8935871805 steps=  485 RMS= 0.86244E-03 Markov E=    -405.8405298     t=   752873.7
Qu     185723 E=     -405.4716599875 steps=  362 RMS= 0.94715E-03 Markov E=    -405.8405298     t=   752874.8
Qu     185724 E=     -401.8590070350 steps=  498 RMS= 0.91017E-03 Markov E=    -405.8405298     t=   752876.6
Qu     185725 E=     -401.8589866209 steps=  344 RMS= 0.98268E-03 Markov E=    -401.8590070     t=   752877.6
Qu     185726 E=     -401.8590026472 steps=  477 RMS= 0.85650E-03 Markov E=    -401.8589866     t=   752879.2
Qu     185727 E=     -401.7857041712 steps=  458 RMS= 0.97133E-03 Markov E=    -401.8590026     t=   752880.7
Qu     185728 E=     -378.2466885164 steps=  556 RMS= 0.98660E-03 Markov E=    -401.7857042     t=   752882.8
Qu     185729 E=     -387.4622147337 steps=  560 RMS= 0.87520E-03 Markov E=    -401.7857042     t=   752884.9
Qu     185730 E=     -359.7273558213 steps=  739 RMS= 0.81957E-03 Markov E=    -401.7857042     t=   752887.9
Qu     185731 E=     -406.1222189171 steps=  437 RMS= 0.92346E-03 Markov E=    -401.7857042     t=   752889.3
Qu     185732 E=     -406.0113101680 steps=  448 RMS= 0.96958E-03 Markov E=    -406.1222189     t=   752890.8
Qu     185733 E=     -406.1222284413 steps=  620 RMS= 0.48013E-03 Markov E=    -406.1222189     t=   752893.3
Qu     185734 E=     -404.1874227491 steps=  532 RMS= 0.84607E-03 Markov E=    -406.1222284     t=   752895.3
Qu     185735 E=     -379.0386542625 steps=  685 RMS= 0.86638E-03 Markov E=    -406.1222284     t=   752898.1
Qu     185736 E=     -388.0210967172 steps=  613 RMS= 0.73823E-03 Markov E=    -406.1222284     t=   752900.5
Qu     185737 E=     -404.2180129385 steps=  772 RMS= 0.72602E-03 Markov E=    -406.1222284     t=   752903.8
Qu     185738 E=     -386.2426631396 steps=  410 RMS= 0.98422E-03 Markov E=    -406.1222284     t=   752905.1
Qu     185739 E=     -406.1222186841 steps=  683 RMS= 0.75563E-03 Markov E=    -406.1222284     t=   752907.7
Qu     185740 E=     -387.9775937651 steps=  778 RMS= 0.84964E-03 Markov E=    -406.1222187     t=   752910.5
Qu     185741 E=     -393.6810147530 steps=  932 RMS= 0.79775E-03 Markov E=    -406.1222187     t=   752914.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185742  did not converge
Qu     185742 E=   148531.4512762189 steps= 4101 RMS= 0.15959E-02 Markov E=    -406.1222187     t=   752932.6
Qu     185743 E=     -394.6730072716 steps=  665 RMS= 0.80896E-03 Markov E=    -406.1222187     t=   752934.9
Qu     185744 E=     -405.0534876085 steps=  385 RMS= 0.90662E-03 Markov E=    -406.1222187     t=   752936.0
Qu     185745 E=     -407.2391535850 steps=  439 RMS= 0.88258E-03 Markov E=    -406.1222187     t=   752937.2
Qu     185746 E=     -391.1430676324 steps=  719 RMS= 0.92779E-03 Markov E=    -407.2391536     t=   752939.8
Qu     185747 E=     -403.7858682277 steps= 1068 RMS= 0.56093E-03 Markov E=    -407.2391536     t=   752943.9
Qu     185748 E=     -400.7263840350 steps=  649 RMS= 0.92689E-03 Markov E=    -407.2391536     t=   752946.1
Qu     185749 E=     -400.5601297196 steps=  907 RMS= 0.99183E-03 Markov E=    -407.2391536     t=   752949.5
Qu     185750 E=     -399.7751703757 steps=  937 RMS= 0.99181E-03 Markov E=    -407.2391536     t=   752953.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     185751 E=     -400.5402959310 steps= 1059 RMS= 0.98550E-03 Markov E=    -407.2391536     t=   752957.2
Qu     185752 E=     -395.1915325542 steps=  944 RMS= 0.77343E-03 Markov E=    -407.2391536     t=   752960.9
Qu     185753 E=     -397.8253487226 steps= 1175 RMS= 0.99621E-03 Markov E=    -407.2391536     t=   752965.4
Qu     185754 E=     -402.0182698285 steps=  711 RMS= 0.92027E-03 Markov E=    -407.2391536     t=   752967.9
Qu     185755 E=     -388.1822861378 steps=  839 RMS= 0.66047E-03 Markov E=    -407.2391536     t=   752970.9
Qu     185756 E=     -408.9181276738 steps=  423 RMS= 0.89631E-03 Markov E=    -407.2391536     t=   752972.1
Qu     185757 E=     -383.5422506137 steps=  777 RMS= 0.61759E-03 Markov E=    -408.9181277     t=   752974.9
Qu     185758 E=     2977.8511843712 steps= 1039 RMS= 0.70376E-03 Markov E=    -408.9181277     t=   752978.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185759  did not converge
Qu     185759 E=   407375.3854095508 steps= 8484 RMS= 0.36940E-02 Markov E=    -408.9181277     t=   753018.1
Qu     185760 E=     -408.9181783061 steps=  412 RMS= 0.80534E-03 Markov E=    -408.9181277     t=   753019.2
Qu     185761 E=     -402.8172893242 steps=  504 RMS= 0.77318E-03 Markov E=    -408.9181783     t=   753020.7
Qu     185762 E=     -405.2944821897 steps=  459 RMS= 0.98990E-03 Markov E=    -408.9181783     t=   753022.1
Qu     185763 E=     -408.9181838484 steps=  397 RMS= 0.87146E-03 Markov E=    -408.9181783     t=   753023.2
Qu     185764 E=     -394.5205425819 steps=  487 RMS= 0.95387E-03 Markov E=    -408.9181838     t=   753024.6
Qu     185765 E=     -405.2958364087 steps=  941 RMS= 0.63765E-03 Markov E=    -408.9181838     t=   753028.1
Qu     185766 E=     -405.5158455016 steps=  943 RMS= 0.63746E-03 Markov E=    -408.9181838     t=   753031.5
Qu     185767 E=     -400.1652339167 steps=  467 RMS= 0.96308E-03 Markov E=    -408.9181838     t=   753032.9
Qu     185768 E=     -394.2277335260 steps=  522 RMS= 0.88795E-03 Markov E=    -408.9181838     t=   753034.5
Qu     185769 E=     -400.3285745913 steps=  489 RMS= 0.69212E-03 Markov E=    -408.9181838     t=   753036.0
Qu     185770 E=     -405.2944875407 steps=  591 RMS= 0.69862E-03 Markov E=    -408.9181838     t=   753037.9
Qu     185771 E=     -400.1606803406 steps=  730 RMS= 0.70775E-03 Markov E=    -408.9181838     t=   753040.4
Qu     185772 E=     -396.1683042594 steps=  529 RMS= 0.92882E-03 Markov E=    -408.9181838     t=   753042.1
Qu     185773 E=   149769.6770916148 steps= 4469 RMS= 0.86957E-03 Markov E=    -408.9181838     t=   753061.9
Qu     185774 E=     -408.9181986305 steps=  366 RMS= 0.76245E-03 Markov E=    -408.9181838     t=   753062.9
Qu     185775 E=     -389.8917294499 steps=  510 RMS= 0.97816E-03 Markov E=    -408.9181986     t=   753064.4
Qu     185776 E=     -408.9181761082 steps=  348 RMS= 0.97964E-03 Markov E=    -408.9181986     t=   753065.4
Qu     185777 E=     -389.3682513542 steps=  607 RMS= 0.96579E-03 Markov E=    -408.9181761     t=   753067.4
Qu     185778 E=     -394.7519571480 steps=  608 RMS= 0.73133E-03 Markov E=    -408.9181761     t=   753069.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185779  did not converge
Qu     185779 E=   407371.3593697909 steps= 8587 RMS= 0.51150E-02 Markov E=    -408.9181761     t=   753108.9
Qu     185780 E=     -406.8171772193 steps=  384 RMS= 0.99506E-03 Markov E=    -408.9181761     t=   753109.9
Qu     185781 E=     -408.9181449091 steps=  316 RMS= 0.93463E-03 Markov E=    -408.9181761     t=   753110.7
Qu     185782 E=     -405.2944850224 steps=  688 RMS= 0.82841E-03 Markov E=    -408.9181449     t=   753113.1
Qu     185783 E=     -408.9182562861 steps=  398 RMS= 0.98324E-03 Markov E=    -408.9181449     t=   753114.2
Qu     185784 E=     -399.0105539549 steps=  425 RMS= 0.87147E-03 Markov E=    -408.9182563     t=   753115.4
Qu     185785 E=     -405.2944830927 steps=  595 RMS= 0.71972E-03 Markov E=    -408.9182563     t=   753117.4
Qu     185786 E=     -405.3865189328 steps=  968 RMS= 0.64358E-03 Markov E=    -408.9182563     t=   753121.0
Qu     185787 E=     -403.0848720917 steps=  437 RMS= 0.99691E-03 Markov E=    -408.9182563     t=   753122.3
Qu     185788 E=     -386.4580442647 steps=  529 RMS= 0.98363E-03 Markov E=    -408.9182563     t=   753123.9
Qu     185789 E=     -405.2944627155 steps=  676 RMS= 0.85548E-03 Markov E=    -408.9182563     t=   753126.2
Qu     185790 E=     -400.9179157635 steps=  415 RMS= 0.77657E-03 Markov E=    -408.9182563     t=   753127.4
Qu     185791 E=     -383.6227083843 steps=  995 RMS= 0.78879E-03 Markov E=    -408.9182563     t=   753131.0
Qu     185792 E=     -400.2416155035 steps=  977 RMS= 0.68844E-03 Markov E=    -408.9182563     t=   753134.6
Qu     185793 E=     -407.9029989466 steps=  660 RMS= 0.63069E-03 Markov E=    -408.9182563     t=   753136.8
Qu     185794 E=     -405.9694173506 steps=  903 RMS= 0.65151E-03 Markov E=    -408.9182563     t=   753140.1
Qu     185795 E=     -400.1606946203 steps=  721 RMS= 0.84651E-03 Markov E=    -408.9182563     t=   753142.5
Qu     185796 E=     -406.4469011371 steps=  449 RMS= 0.79207E-03 Markov E=    -408.9182563     t=   753143.8
Qu     185797 E=     -392.6007616415 steps=  466 RMS= 0.75528E-03 Markov E=    -408.9182563     t=   753145.2
Qu     185798 E=     -408.9181862142 steps=  309 RMS= 0.96374E-03 Markov E=    -408.9182563     t=   753146.0
Qu     185799 E=     -405.3262846021 steps=  896 RMS= 0.73281E-03 Markov E=    -408.9181862     t=   753149.3
Qu     185800 E=     -380.1112019619 steps=  489 RMS= 0.93967E-03 Markov E=    -408.9181862     t=   753150.5
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     185801 E=     -397.9692679416 steps=  613 RMS= 0.97417E-03 Markov E=    -408.9181862     t=   753152.6
Qu     185802 E=     -400.6900730985 steps=  628 RMS= 0.95559E-03 Markov E=    -408.9181862     t=   753154.7
Qu     185803 E=     -386.4169732352 steps=  720 RMS= 0.92314E-03 Markov E=    -408.9181862     t=   753157.2
Qu     185804 E=     -391.7982862596 steps=  532 RMS= 0.99824E-03 Markov E=    -408.9181862     t=   753158.9
Qu     185805 E=     -403.0940019709 steps=  654 RMS= 0.95489E-03 Markov E=    -408.9181862     t=   753161.1
Qu     185806 E=     -402.8170098930 steps=  380 RMS= 0.93499E-03 Markov E=    -408.9181862     t=   753162.1
Qu     185807 E=     -407.3982827990 steps=  731 RMS= 0.77119E-03 Markov E=    -408.9181862     t=   753164.7
Qu     185808 E=     -408.9181966432 steps=  405 RMS= 0.83856E-03 Markov E=    -407.3982828     t=   753165.8
Qu     185809 E=     -408.9181796576 steps=  313 RMS= 0.87059E-03 Markov E=    -408.9181966     t=   753166.6
Qu     185810 E=     -405.3082802080 steps= 1282 RMS= 0.82026E-03 Markov E=    -408.9181797     t=   753171.5
WARNING - Quench  185811  did not converge
Qu     185811 E=  1499368.1070134920 steps=10000 RMS= 0.32858     Markov E=    -408.9181797     t=   753217.3
Qu     185812 E=     -394.2277288331 steps=  480 RMS= 0.83101E-03 Markov E=    -408.9181797     t=   753218.7
Qu     185813 E=     -405.2944481679 steps=  694 RMS= 0.93553E-03 Markov E=    -408.9181797     t=   753221.1
Qu     185814 E=     -400.6900525511 steps=  718 RMS= 0.87542E-03 Markov E=    -408.9181797     t=   753223.6
Qu     185815 E=     -405.2944598860 steps=  673 RMS= 0.97182E-03 Markov E=    -408.9181797     t=   753226.0
WARNING - Quench  185816  did not converge
Qu     185816 E=   405177.3656618525 steps=10000 RMS= 0.28807     Markov E=    -408.9181797     t=   753271.1
Qu     185817 E=     -402.5999054753 steps=  432 RMS= 0.85256E-03 Markov E=    -408.9181797     t=   753272.4
Qu     185818 E=     -400.6920447153 steps=  925 RMS= 0.86565E-03 Markov E=    -408.9181797     t=   753275.8
Qu     185819 E=     -405.8234993786 steps=  903 RMS= 0.58681E-03 Markov E=    -408.9181797     t=   753279.2
Qu     185820 E=     -408.9181900188 steps=  388 RMS= 0.96808E-03 Markov E=    -408.9181797     t=   753280.3
Qu     185821 E=     -374.1211464228 steps=  837 RMS= 0.70378E-03 Markov E=    -408.9181900     t=   753283.3
Qu     185822 E=     -404.7074530286 steps=  378 RMS= 0.97273E-03 Markov E=    -408.9181900     t=   753284.3
Qu     185823 E=     -388.5216559107 steps=  791 RMS= 0.98574E-03 Markov E=    -408.9181900     t=   753286.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185824  did not converge
Qu     185824 E=   971341.5612061935 steps= 6221 RMS= 0.16696E-01 Markov E=    -408.9181900     t=   753315.1
Qu     185825 E=     -408.9181943295 steps=  339 RMS= 0.92210E-03 Markov E=    -408.9181900     t=   753316.0
Qu     185826 E=     -403.0939746916 steps=  726 RMS= 0.98416E-03 Markov E=    -408.9181943     t=   753318.6
Qu     185827 E=     -405.2944829873 steps=  771 RMS= 0.88830E-03 Markov E=    -408.9181943     t=   753321.3
Qu     185828 E=     -400.6900635689 steps=  653 RMS= 0.93864E-03 Markov E=    -408.9181943     t=   753323.5
Qu     185829 E=     1921.5473025562 steps=  836 RMS= 0.75270E-03 Markov E=    -408.9181943     t=   753326.6
Qu     185830 E=     -406.4468595501 steps=  305 RMS= 0.96231E-03 Markov E=    -408.9181943     t=   753327.3
Qu     185831 E=     -402.8170138881 steps=  779 RMS= 0.89609E-03 Markov E=    -406.4468596     t=   753330.1
Qu     185832 E=     -408.9181873627 steps=  455 RMS= 0.99284E-03 Markov E=    -402.8170139     t=   753331.5
Qu     185833 E=     -408.9804858969 steps=  926 RMS= 0.85568E-03 Markov E=    -408.9181874     t=   753334.8
Qu     185834 E=     -408.9181808959 steps=  371 RMS= 0.91772E-03 Markov E=    -408.9804859     t=   753335.8
Qu     185835 E=     -405.2967292550 steps=  688 RMS= 0.91150E-03 Markov E=    -408.9181809     t=   753338.2
Qu     185836 E=     -391.3470230325 steps=  758 RMS= 0.68368E-03 Markov E=    -408.9181809     t=   753340.8
Qu     185837 E=   153720.4913407173 steps= 4453 RMS= 0.74549E-03 Markov E=    -408.9181809     t=   753360.9
Qu     185838 E=     -397.4473464553 steps=  497 RMS= 0.93672E-03 Markov E=    -408.9181809     t=   753362.4
Qu     185839 E=     3307.4763297509 steps=  833 RMS= 0.76644E-03 Markov E=    -408.9181809     t=   753365.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185840  did not converge
Qu     185840 E=     -402.6405201317 steps=  990 RMS= 0.82364E-01 Markov E=    -408.9181809     t=   753369.3
Qu     185841 E=     -408.9181901059 steps=  356 RMS= 0.96849E-03 Markov E=    -408.9181809     t=   753370.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185842  did not converge
Qu     185842 E=     -400.6920359925 steps=  941 RMS= 0.26890E-01 Markov E=    -408.9181901     t=   753374.0
Qu     185843 E=     -408.9181863527 steps=  705 RMS= 0.95844E-03 Markov E=    -408.9181901     t=   753376.4
Qu     185844 E=     -404.0591707301 steps=  406 RMS= 0.74729E-03 Markov E=    -408.9181864     t=   753377.6
Qu     185845 E=     -408.9181971355 steps=  366 RMS= 0.99896E-03 Markov E=    -408.9181864     t=   753378.6
Qu     185846 E=     -405.2944753068 steps=  712 RMS= 0.97302E-03 Markov E=    -408.9181971     t=   753381.0
Qu     185847 E=     -388.6248162197 steps=  802 RMS= 0.69937E-03 Markov E=    -408.9181971     t=   753383.9
Qu     185848 E=     -403.0939971748 steps=  709 RMS= 0.89235E-03 Markov E=    -408.9181971     t=   753386.4
Qu     185849 E=     -391.8596451790 steps=  531 RMS= 0.86310E-03 Markov E=    -408.9181971     t=   753388.0
Qu     185850 E=     -388.1749962453 steps=  516 RMS= 0.67707E-03 Markov E=    -408.9181971     t=   753389.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     185851 E=     -399.5143273174 steps=  451 RMS= 0.92393E-03 Markov E=    -408.9181971     t=   753390.9
Qu     185852 E=     -402.8169839774 steps=  380 RMS= 0.92616E-03 Markov E=    -408.9181971     t=   753391.9
Qu     185853 E=     -405.2944863525 steps=  627 RMS= 0.79887E-03 Markov E=    -408.9181971     t=   753394.0
Qu     185854 E=     -408.9181963470 steps=  438 RMS= 0.95403E-03 Markov E=    -408.9181971     t=   753395.3
Qu     185855 E=     -405.2944917693 steps=  865 RMS= 0.55352E-03 Markov E=    -408.9181963     t=   753398.5
Qu     185856 E=     -403.0848768992 steps=  374 RMS= 0.66488E-03 Markov E=    -408.9181963     t=   753399.5
Qu     185857 E=     -397.1562567373 steps=  430 RMS= 0.88451E-03 Markov E=    -408.9181963     t=   753400.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185858  did not converge
Qu     185858 E=     -400.6880258425 steps=  991 RMS= 0.22282E-01 Markov E=    -408.9181963     t=   753404.6
Qu     185859 E=     -405.2944706396 steps=  436 RMS= 0.89303E-03 Markov E=    -408.9181963     t=   753405.8
Qu     185860 E=     -406.7362422165 steps=  501 RMS= 0.95300E-03 Markov E=    -408.9181963     t=   753407.4
Qu     185861 E=     -400.7620021145 steps=  557 RMS= 0.86598E-03 Markov E=    -408.9181963     t=   753409.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185862  did not converge
Qu     185862 E=   414169.6802231962 steps= 8400 RMS= 0.14546E-01 Markov E=    -408.9181963     t=   753447.4
Qu     185863 E=     -388.0826527831 steps=  684 RMS= 0.99617E-03 Markov E=    -408.9181963     t=   753449.7
Qu     185864 E=     -405.3208700066 steps=  896 RMS= 0.62044E-03 Markov E=    -408.9181963     t=   753453.0
Qu     185865 E=     -401.3231933821 steps=  844 RMS= 0.85434E-03 Markov E=    -408.9181963     t=   753456.0
Qu     185866 E=     -402.2269096866 steps=  401 RMS= 0.96663E-03 Markov E=    -408.9181963     t=   753457.2
Qu     185867 E=     -405.2944009298 steps=  352 RMS= 0.81576E-03 Markov E=    -408.9181963     t=   753458.1
Qu     185868 E=     -405.2944392942 steps=  339 RMS= 0.86397E-03 Markov E=    -408.9181963     t=   753459.0
Qu     185869 E=     -402.8169955560 steps=  397 RMS= 0.92470E-03 Markov E=    -408.9181963     t=   753460.1
Qu     185870 E=     -385.4449506047 steps=  626 RMS= 0.95379E-03 Markov E=    -408.9181963     t=   753462.1
WARNING - Quench  185871  did not converge
Qu     185871 E=   426672.7195613522 steps=10000 RMS= 0.46234E-01 Markov E=    -408.9181963     t=   753506.6
Qu     185872 E=     6361.2497263669 steps=  801 RMS= 0.99393E-03 Markov E=    -408.9181963     t=   753509.5
Qu     185873 E=     -408.9182010014 steps=  378 RMS= 0.91357E-03 Markov E=    -408.9181963     t=   753510.5
Qu     185874 E=     -406.4468930697 steps=  351 RMS= 0.69428E-03 Markov E=    -408.9182010     t=   753511.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185875  did not converge
Qu     185875 E=   418579.9814939752 steps= 6910 RMS= 0.79247E-02 Markov E=    -408.9182010     t=   753543.6
Qu     185876 E=     -408.9181954870 steps=  448 RMS= 0.82282E-03 Markov E=    -408.9182010     t=   753544.9
Qu     185877 E=     -392.8322043554 steps=  485 RMS= 0.92590E-03 Markov E=    -408.9181955     t=   753546.4
Qu     185878 E=     -405.2946167538 steps=  834 RMS= 0.93889E-03 Markov E=    -408.9181955     t=   753549.4
Qu     185879 E=     -388.2429895401 steps=  589 RMS= 0.58829E-03 Markov E=    -408.9181955     t=   753551.3
Qu     185880 E=     -400.6713257565 steps=  469 RMS= 0.83892E-03 Markov E=    -408.9181955     t=   753552.7
Qu     185881 E=     -392.3959610858 steps=  654 RMS= 0.86535E-03 Markov E=    -408.9181955     t=   753554.9
Qu     185882 E=     2077.2287134148 steps=  758 RMS= 0.86804E-03 Markov E=    -408.9181955     t=   753557.6
Qu     185883 E=     -401.4150581667 steps=  389 RMS= 0.97530E-03 Markov E=    -408.9181955     t=   753558.7
Qu     185884 E=     -388.3856761619 steps=  793 RMS= 0.95441E-03 Markov E=    -408.9181955     t=   753561.6
Qu     185885 E=     -406.4468582662 steps=  369 RMS= 0.92282E-03 Markov E=    -408.9181955     t=   753562.6
Qu     185886 E=     -400.3106189944 steps=  332 RMS= 0.92541E-03 Markov E=    -408.9181955     t=   753563.4
Qu     185887 E=     -408.9181796354 steps=  365 RMS= 0.90787E-03 Markov E=    -408.9181955     t=   753564.4
Qu     185888 E=     -382.1538540539 steps=  579 RMS= 0.90500E-03 Markov E=    -408.9181796     t=   753566.3
Qu     185889 E=     -406.6867886152 steps=  841 RMS= 0.90427E-03 Markov E=    -408.9181796     t=   753569.4
Qu     185890 E=     -402.8182774922 steps=  474 RMS= 0.92757E-03 Markov E=    -408.9181796     t=   753570.8
Qu     185891 E=     -396.7257173527 steps=  526 RMS= 0.81387E-03 Markov E=    -408.9181796     t=   753572.5
Qu     185892 E=     -408.9181845071 steps=  484 RMS= 0.87475E-03 Markov E=    -408.9181796     t=   753573.9
Qu     185893 E=     -408.9184002379 steps=  432 RMS= 0.94217E-03 Markov E=    -408.9181845     t=   753575.1
Qu     185894 E=     -405.2944769263 steps=  798 RMS= 0.78461E-03 Markov E=    -408.9184002     t=   753578.0
Qu     185895 E=     -400.6900626258 steps=  813 RMS= 0.62040E-03 Markov E=    -408.9184002     t=   753580.9
Qu     185896 E=     -406.7363537869 steps=  800 RMS= 0.86389E-03 Markov E=    -408.9184002     t=   753583.8
Qu     185897 E=     -397.1606605310 steps=  625 RMS= 0.80088E-03 Markov E=    -406.7363538     t=   753585.8
Qu     185898 E=     -406.7362248254 steps=  333 RMS= 0.92182E-03 Markov E=    -406.7363538     t=   753586.7
Qu     185899 E=     -398.1971241885 steps=  439 RMS= 0.99616E-03 Markov E=    -406.7362248     t=   753587.9
Qu     185900 E=     -402.6070533974 steps=  398 RMS= 0.94617E-03 Markov E=    -406.7362248     t=   753589.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     185901 E=     -405.2944662888 steps=  570 RMS= 0.97518E-03 Markov E=    -406.7362248     t=   753590.9
Qu     185902 E=     -393.0445415529 steps=  480 RMS= 0.99987E-03 Markov E=    -405.2944663     t=   753592.4
WARNING - Quench  185903  did not converge
Qu     185903 E=   912826.0277526905 steps=10000 RMS=  7.5678     Markov E=    -405.2944663     t=   753638.7
Qu     185904 E=     -403.0848680547 steps=  459 RMS= 0.93946E-03 Markov E=    -405.2944663     t=   753640.1
Qu     185905 E=     -405.2944590242 steps=  478 RMS= 0.96941E-03 Markov E=    -405.2944663     t=   753641.5
Qu     185906 E=     -405.2944191259 steps=  373 RMS= 0.93302E-03 Markov E=    -405.2944590     t=   753642.5
Qu     185907 E=     -405.2943726071 steps=  401 RMS= 0.88101E-03 Markov E=    -405.2944191     t=   753643.7
Qu     185908 E=     -400.6900413897 steps=  684 RMS= 0.98316E-03 Markov E=    -405.2943726     t=   753646.1
Qu     185909 E=     -405.2944358665 steps=  591 RMS= 0.89762E-03 Markov E=    -405.2943726     t=   753648.0
Qu     185910 E=     -403.0848821842 steps=  546 RMS= 0.88334E-03 Markov E=    -405.2944359     t=   753649.8
Qu     185911 E=     -397.5713978339 steps=  509 RMS= 0.94500E-03 Markov E=    -405.2944359     t=   753651.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185912  did not converge
Qu     185912 E=   418581.6475499353 steps= 7995 RMS= 0.45781E-02 Markov E=    -405.2944359     t=   753687.4
Qu     185913 E=     -388.6088699583 steps=  699 RMS= 0.83591E-03 Markov E=    -405.2944359     t=   753689.8
Qu     185914 E=     -405.2944362967 steps=  451 RMS= 0.99408E-03 Markov E=    -405.2944359     t=   753691.1
Qu     185915 E=     -405.3842243992 steps=  652 RMS= 0.74359E-03 Markov E=    -405.2944363     t=   753693.3
Qu     185916 E=     -400.8755798340 steps=  667 RMS= 0.95593E-03 Markov E=    -405.3842244     t=   753695.6
Qu     185917 E=     -389.0916844737 steps=  681 RMS= 0.96515E-03 Markov E=    -405.3842244     t=   753697.9
Qu     185918 E=     -405.2944654614 steps=  561 RMS= 0.96198E-03 Markov E=    -405.3842244     t=   753699.7
Qu     185919 E=     -398.8729911719 steps=  560 RMS= 0.86605E-03 Markov E=    -405.3842244     t=   753701.5
Qu     185920 E=     -403.0848175372 steps=  454 RMS= 0.75281E-03 Markov E=    -405.3842244     t=   753702.9
Qu     185921 E=     -408.9182015137 steps=  374 RMS= 0.87895E-03 Markov E=    -405.3842244     t=   753703.9
Qu     185922 E=     -405.2944865158 steps=  510 RMS= 0.86978E-03 Markov E=    -408.9182015     t=   753705.5
Qu     185923 E=     -400.6625474226 steps=  466 RMS= 0.99669E-03 Markov E=    -408.9182015     t=   753706.8
Qu     185924 E=     -399.5143404006 steps=  471 RMS= 0.98532E-03 Markov E=    -408.9182015     t=   753708.2
Qu     185925 E=     -400.6956552288 steps=  868 RMS= 0.96007E-03 Markov E=    -408.9182015     t=   753711.4
Qu     185926 E=     -408.9181945282 steps=  360 RMS= 0.83237E-03 Markov E=    -408.9182015     t=   753712.4
Qu     185927 E=     -405.2944660142 steps=  560 RMS= 0.92100E-03 Markov E=    -408.9181945     t=   753714.2
Qu     185928 E=     -405.2943797649 steps=  314 RMS= 0.99963E-03 Markov E=    -408.9181945     t=   753715.0
Qu     185929 E=     -395.4051306683 steps=  461 RMS= 0.95545E-03 Markov E=    -408.9181945     t=   753716.4
Qu     185930 E=     -408.9181798263 steps=  349 RMS= 0.98460E-03 Markov E=    -408.9181945     t=   753717.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185931  did not converge
Qu     185931 E=   418582.6849269785 steps= 6211 RMS= 0.21727E-01 Markov E=    -408.9181798     t=   753745.7
Qu     185932 E=     -408.9181937330 steps=  314 RMS= 0.98316E-03 Markov E=    -408.9181798     t=   753746.5
Qu     185933 E=   147587.7943265110 steps= 5275 RMS= 0.89465E-03 Markov E=    -408.9181937     t=   753770.0
Qu     185934 E=     -408.9357448722 steps=  747 RMS= 0.91230E-03 Markov E=    -408.9181937     t=   753772.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185935  did not converge
Qu     185935 E=   147516.3908537874 steps= 4661 RMS= 0.70917E-02 Markov E=    -408.9357449     t=   753793.7
Qu     185936 E=     -397.7310458360 steps= 1097 RMS= 0.64500E-03 Markov E=    -408.9357449     t=   753797.9
Qu     185937 E=     -396.6346294939 steps=  419 RMS= 0.94814E-03 Markov E=    -408.9357449     t=   753799.1
Qu     185938 E=     -400.1606960658 steps=  380 RMS= 0.79587E-03 Markov E=    -408.9357449     t=   753800.1
Qu     185939 E=     -408.9181758171 steps=  354 RMS= 0.96461E-03 Markov E=    -408.9357449     t=   753801.0
Qu     185940 E=     -405.2944484218 steps=  560 RMS= 0.77167E-03 Markov E=    -408.9181758     t=   753802.8
WARNING - Quench  185941  did not converge
Qu     185941 E=  1863764.1070830130 steps=10000 RMS=  2.8222     Markov E=    -408.9181758     t=   753848.3
Qu     185942 E=     -400.1606582158 steps=  569 RMS= 0.98780E-03 Markov E=    -408.9181758     t=   753850.1
Qu     185943 E=     -403.0937846862 steps=  701 RMS= 0.82404E-03 Markov E=    -408.9181758     t=   753852.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185944  did not converge
Qu     185944 E=   971342.7787826859 steps= 8621 RMS= 0.30324E-01 Markov E=    -408.9181758     t=   753892.4
Qu     185945 E=     -408.9182041318 steps=  482 RMS= 0.90532E-03 Markov E=    -408.9181758     t=   753893.9
Qu     185946 E=     -401.4417419389 steps=  468 RMS= 0.91989E-03 Markov E=    -408.9182041     t=   753895.3
Qu     185947 E=     -405.2944712216 steps=  398 RMS= 0.79197E-03 Markov E=    -408.9182041     t=   753896.4
Qu     185948 E=     -408.9181753923 steps=  294 RMS= 0.99247E-03 Markov E=    -408.9182041     t=   753897.1
Qu     185949 E=     -405.2944787681 steps=  537 RMS= 0.96787E-03 Markov E=    -408.9181754     t=   753898.9
Qu     185950 E=     -400.7846591555 steps=  540 RMS= 0.93791E-03 Markov E=    -408.9181754     t=   753900.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     185951 E=     -403.0951199235 steps=  880 RMS= 0.87299E-03 Markov E=    -408.9181754     t=   753903.8
Qu     185952 E=     -405.2944522244 steps=  456 RMS= 0.86347E-03 Markov E=    -408.9181754     t=   753905.1
Qu     185953 E=     -403.0848836674 steps=  572 RMS= 0.86820E-03 Markov E=    -408.9181754     t=   753907.0
Qu     185954 E=     -408.9181888825 steps=  365 RMS= 0.99577E-03 Markov E=    -408.9181754     t=   753908.0
Qu     185955 E=     -408.9181724607 steps=  364 RMS= 0.97597E-03 Markov E=    -408.9181889     t=   753908.9
Qu     185956 E=     -394.2276983160 steps=  707 RMS= 0.74620E-03 Markov E=    -408.9181725     t=   753911.4
Qu     185957 E=     -403.3694334106 steps=  379 RMS= 0.76789E-03 Markov E=    -408.9181725     t=   753912.4
Qu     185958 E=     -392.3423409759 steps=  893 RMS= 0.91667E-03 Markov E=    -408.9181725     t=   753915.7
Qu     185959 E=     -396.1229496842 steps=  426 RMS= 0.94064E-03 Markov E=    -408.9181725     t=   753916.9
Qu     185960 E=     -408.9181954069 steps=  455 RMS= 0.75035E-03 Markov E=    -408.9181725     t=   753918.2
Qu     185961 E=     -387.6101849312 steps=  858 RMS= 0.90393E-03 Markov E=    -408.9181954     t=   753921.2
Qu     185962 E=     -392.7600501475 steps=  481 RMS= 0.98764E-03 Markov E=    -408.9181954     t=   753922.7
Qu     185963 E=     -397.6992187768 steps=  701 RMS= 0.88966E-03 Markov E=    -408.9181954     t=   753925.1
Qu     185964 E=     -408.9181966307 steps=  396 RMS= 0.92846E-03 Markov E=    -408.9181954     t=   753926.2
Qu     185965 E=     -388.0750314509 steps=  463 RMS= 0.95044E-03 Markov E=    -408.9181966     t=   753927.5
Qu     185966 E=     -406.4468907889 steps=  359 RMS= 0.79122E-03 Markov E=    -408.9181966     t=   753928.5
Qu     185967 E=     -405.2944685973 steps=  413 RMS= 0.86715E-03 Markov E=    -408.9181966     t=   753929.7
Qu     185968 E=     -405.2944701955 steps=  713 RMS= 0.94112E-03 Markov E=    -408.9181966     t=   753932.1
Qu     185969 E=     -408.9181887055 steps=  587 RMS= 0.81862E-03 Markov E=    -408.9181966     t=   753934.1
Qu     185970 E=     -400.5983997545 steps=  936 RMS= 0.67788E-03 Markov E=    -408.9181887     t=   753937.5
Qu     185971 E=     -408.9182018515 steps=  321 RMS= 0.76706E-03 Markov E=    -408.9181887     t=   753938.3
Qu     185972 E=     -399.5143688972 steps=  446 RMS= 0.77747E-03 Markov E=    -408.9182019     t=   753939.6
Qu     185973 E=     -406.8521530074 steps=  714 RMS= 0.66880E-03 Markov E=    -408.9182019     t=   753942.0
WARNING - Quench  185974  did not converge
Qu     185974 E=   912843.3881163941 steps=10000 RMS= 0.67234     Markov E=    -406.8521530     t=   753986.1
Qu     185975 E=     -403.0940098396 steps=  615 RMS= 0.63364E-03 Markov E=    -406.8521530     t=   753988.1
Qu     185976 E=     -392.8256671700 steps=  725 RMS= 0.53756E-03 Markov E=    -406.8521530     t=   753990.6
Qu     185977 E=     -403.0940095035 steps=  695 RMS= 0.90802E-03 Markov E=    -406.8521530     t=   753993.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185978  did not converge
Qu     185978 E=   912828.3078916782 steps= 8492 RMS= 0.11063E-01 Markov E=    -406.8521530     t=   754032.4
Qu     185979 E=     -403.0940067586 steps=  644 RMS= 0.68031E-03 Markov E=    -406.8521530     t=   754034.6
Qu     185980 E=     -397.7271655887 steps=  766 RMS= 0.96352E-03 Markov E=    -406.8521530     t=   754037.2
Qu     185981 E=     -403.0940019514 steps=  579 RMS= 0.86057E-03 Markov E=    -406.8521530     t=   754039.1
Qu     185982 E=     -406.8172183785 steps=  374 RMS= 0.86700E-03 Markov E=    -406.8521530     t=   754040.2
Qu     185983 E=     -400.9692387097 steps=  521 RMS= 0.99284E-03 Markov E=    -406.8172184     t=   754041.7
Qu     185984 E=     -405.8644501395 steps=  404 RMS= 0.97092E-03 Markov E=    -406.8172184     t=   754042.9
Qu     185985 E=     -398.1745572906 steps=  443 RMS= 0.88696E-03 Markov E=    -406.8172184     t=   754044.1
Qu     185986 E=     -403.0848746537 steps=  571 RMS= 0.92776E-03 Markov E=    -406.8172184     t=   754046.0
Qu     185987 E=     -400.8628250189 steps=  375 RMS= 0.99188E-03 Markov E=    -406.8172184     t=   754047.0
Qu     185988 E=     -403.0940086400 steps=  804 RMS= 0.86594E-03 Markov E=    -406.8172184     t=   754049.9
Qu     185989 E=     -397.7310356142 steps=  582 RMS= 0.67590E-03 Markov E=    -406.8172184     t=   754051.8
Qu     185990 E=     -388.8441736796 steps=  938 RMS= 0.73014E-03 Markov E=    -406.8172184     t=   754055.1
Qu     185991 E=     -400.4902019591 steps=  545 RMS= 0.75526E-03 Markov E=    -406.8172184     t=   754056.8
Qu     185992 E=     -405.7329719763 steps=  299 RMS= 0.91212E-03 Markov E=    -406.8172184     t=   754057.6
Qu     185993 E=     -401.3232113321 steps=  361 RMS= 0.87122E-03 Markov E=    -405.7329720     t=   754058.5
Qu     185994 E=     -407.9030014770 steps=  520 RMS= 0.87858E-03 Markov E=    -405.7329720     t=   754060.2
Qu     185995 E=     -407.9029985619 steps=  706 RMS= 0.88204E-03 Markov E=    -407.9030015     t=   754062.6
Qu     185996 E=     -400.3106216080 steps=  364 RMS= 0.87188E-03 Markov E=    -407.9029986     t=   754063.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  185997  did not converge
Qu     185997 E=   418585.1435052067 steps= 8648 RMS= 0.62991E-02 Markov E=    -407.9029986     t=   754103.8
WARNING - Quench  185998  did not converge
Qu     185998 E=  1031963.8438933000 steps=10000 RMS=  1.7881     Markov E=    -407.9029986     t=   754148.5
Qu     185999 E=     -380.9699700220 steps=  493 RMS= 0.89675E-03 Markov E=    -407.9029986     t=   754150.0
Qu     186000 E=     -407.9029614508 steps=  372 RMS= 0.86804E-03 Markov E=    -407.9029986     t=   754151.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     186001 E=     -402.8561625728 steps=  463 RMS= 0.77767E-03 Markov E=    -407.9029615     t=   754152.4
Qu     186002 E=     -402.1207565589 steps=  442 RMS= 0.98182E-03 Markov E=    -407.9029615     t=   754153.7
Qu     186003 E=     -402.1207611191 steps=  353 RMS= 0.95910E-03 Markov E=    -407.9029615     t=   754154.7
Qu     186004 E=     -400.7842373713 steps=  422 RMS= 0.63152E-03 Markov E=    -407.9029615     t=   754155.9
Qu     186005 E=     -406.6099587207 steps=  655 RMS= 0.41434E-03 Markov E=    -407.9029615     t=   754158.1
WARNING - Quench  186006  did not converge
Qu     186006 E=   912829.3299206252 steps=10000 RMS=  2.7941     Markov E=    -406.6099587     t=   754204.7
Qu     186007 E=     -397.7266584277 steps=  697 RMS= 0.76593E-03 Markov E=    -406.6099587     t=   754207.1
Qu     186008 E=     -397.5315269247 steps=  669 RMS= 0.89746E-03 Markov E=    -406.6099587     t=   754209.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186009  did not converge
Qu     186009 E=   426671.6050325715 steps= 6252 RMS= 0.10696E-01 Markov E=    -406.6099587     t=   754238.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186010  did not converge
Qu     186010 E=   943128.9675682366 steps=  143 RMS=  1212.7     Markov E=    -406.6099587     t=   754239.3
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     186011 E=     -397.0944508977 steps=  425 RMS= 0.96643E-03 Markov E=    -406.6099587     t=   754240.5
Qu     186012 E=     -406.6099521933 steps=  339 RMS= 0.94436E-03 Markov E=    -406.6099587     t=   754241.3
Qu     186013 E=     -403.1856098648 steps=  613 RMS= 0.71039E-03 Markov E=    -406.6099522     t=   754243.4
Qu     186014 E=     -402.3661036341 steps=  397 RMS= 0.96801E-03 Markov E=    -406.6099522     t=   754244.5
Qu     186015 E=     -402.0301898226 steps=  456 RMS= 0.82890E-03 Markov E=    -406.6099522     t=   754245.8
Qu     186016 E=     -404.5746142178 steps=  427 RMS= 0.97578E-03 Markov E=    -406.6099522     t=   754247.0
WARNING - Quench  186017  did not converge
Qu     186017 E=   405178.6625747802 steps=10000 RMS= 0.68630     Markov E=    -406.6099522     t=   754291.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186018  did not converge
Qu     186018 E=  1488110.3624045320 steps= 3860 RMS= 0.17781E-01 Markov E=    -406.6099522     t=   754308.9
Qu     186019 E=     -404.4158352060 steps=  528 RMS= 0.89927E-03 Markov E=    -406.6099522     t=   754310.6
Qu     186020 E=     -391.8541159585 steps=  734 RMS= 0.74855E-03 Markov E=    -406.6099522     t=   754313.2
Qu     186021 E=     -407.9029948905 steps=  352 RMS= 0.82014E-03 Markov E=    -406.6099522     t=   754314.2
Qu     186022 E=     -406.6099528665 steps=  509 RMS= 0.86798E-03 Markov E=    -407.9029949     t=   754315.7
Qu     186023 E=     -403.1855938683 steps=  402 RMS= 0.88963E-03 Markov E=    -406.6099529     t=   754316.9
Qu     186024 E=     -406.6098855192 steps=  426 RMS= 0.90909E-03 Markov E=    -406.6099529     t=   754318.1
Qu     186025 E=     -390.2283043235 steps=  844 RMS= 0.85317E-03 Markov E=    -406.6098855     t=   754321.2
Qu     186026 E=     -406.6099542959 steps=  580 RMS= 0.93971E-03 Markov E=    -406.6098855     t=   754323.1
Qu     186027 E=     -406.6099630450 steps=  457 RMS= 0.91652E-03 Markov E=    -406.6099543     t=   754324.4
Qu     186028 E=     -406.6099346418 steps=  570 RMS= 0.94577E-03 Markov E=    -406.6099630     t=   754326.3
Qu     186029 E=     -400.7845101047 steps=  500 RMS= 0.78018E-03 Markov E=    -406.6099346     t=   754327.8
Qu     186030 E=     -400.7844928484 steps=  450 RMS= 0.96178E-03 Markov E=    -406.6099346     t=   754329.1
Qu     186031 E=     -406.6099625002 steps=  490 RMS= 0.96811E-03 Markov E=    -406.6099346     t=   754330.6
Qu     186032 E=     -406.6099172497 steps=  331 RMS= 0.97979E-03 Markov E=    -406.6099625     t=   754331.4
Qu     186033 E=     -402.3661126864 steps=  447 RMS= 0.95279E-03 Markov E=    -406.6099172     t=   754332.7
Qu     186034 E=     -406.6099560865 steps=  309 RMS= 0.82812E-03 Markov E=    -406.6099172     t=   754333.5
Qu     186035 E=     -386.4247173772 steps=  722 RMS= 0.64269E-03 Markov E=    -406.6099561     t=   754336.0
Qu     186036 E=     -397.5318652777 steps=  508 RMS= 0.98402E-03 Markov E=    -406.6099561     t=   754337.5
Qu     186037 E=     -392.2803879362 steps=  445 RMS= 0.87399E-03 Markov E=    -406.6099561     t=   754339.0
Qu     186038 E=     -397.5318957333 steps=  515 RMS= 0.97525E-03 Markov E=    -406.6099561     t=   754340.8
Qu     186039 E=     -398.2313577618 steps=  506 RMS= 0.90754E-03 Markov E=    -406.6099561     t=   754342.6
Qu     186040 E=     -406.6099560538 steps=  343 RMS= 0.84206E-03 Markov E=    -406.6099561     t=   754343.6
Qu     186041 E=     -406.6099337281 steps=  322 RMS= 0.95848E-03 Markov E=    -406.6099561     t=   754344.5
Qu     186042 E=     -400.7846246224 steps=  508 RMS= 0.97818E-03 Markov E=    -406.6099337     t=   754346.3
Qu     186043 E=     -406.6099469845 steps=  530 RMS= 0.95674E-03 Markov E=    -406.6099337     t=   754348.3
Qu     186044 E=     -400.7844833896 steps=  435 RMS= 0.96950E-03 Markov E=    -406.6099470     t=   754349.7
Qu     186045 E=     -390.2205995916 steps=  474 RMS= 0.95896E-03 Markov E=    -406.6099470     t=   754351.3
Qu     186046 E=     -406.6099205444 steps=  252 RMS= 0.97222E-03 Markov E=    -406.6099470     t=   754351.9
Qu     186047 E=     -406.6099482676 steps=  334 RMS= 0.88958E-03 Markov E=    -406.6099205     t=   754352.9
Qu     186048 E=     -402.3661088529 steps=  407 RMS= 0.93889E-03 Markov E=    -406.6099483     t=   754354.2
Qu     186049 E=     -407.9029952859 steps=  332 RMS= 0.87835E-03 Markov E=    -406.6099483     t=   754355.1
Qu     186050 E=     -404.4160556587 steps=  406 RMS= 0.92564E-03 Markov E=    -407.9029953     t=   754356.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     186051 E=     -401.9659877327 steps=  817 RMS= 0.95089E-03 Markov E=    -407.9029953     t=   754360.0
Qu     186052 E=     -406.6099104354 steps=  332 RMS= 0.98616E-03 Markov E=    -407.9029953     t=   754360.9
Qu     186053 E=     -407.9029631429 steps=  348 RMS= 0.92084E-03 Markov E=    -407.9029953     t=   754361.9
Qu     186054 E=     -406.6099262607 steps=  426 RMS= 0.94072E-03 Markov E=    -407.9029631     t=   754363.3
Qu     186055 E=     -401.4866314408 steps=  422 RMS= 0.97572E-03 Markov E=    -407.9029631     t=   754364.7
Qu     186056 E=     -408.9181891628 steps=  364 RMS= 0.97454E-03 Markov E=    -407.9029631     t=   754365.8
Qu     186057 E=     -400.8755737080 steps=  741 RMS= 0.84799E-03 Markov E=    -408.9181892     t=   754368.9
Qu     186058 E=     -405.2944755617 steps=  568 RMS= 0.79110E-03 Markov E=    -408.9181892     t=   754371.1
Qu     186059 E=     -400.8098730001 steps=  570 RMS= 0.95953E-03 Markov E=    -408.9181892     t=   754373.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186060  did not converge
Qu     186060 E=   419321.2940153605 steps= 8551 RMS= 0.16702E-01 Markov E=    -408.9181892     t=   754420.6
Qu     186061 E=     -406.4468860906 steps=  474 RMS= 0.88017E-03 Markov E=    -408.9181892     t=   754422.2
Qu     186062 E=     -405.2944678593 steps=  453 RMS= 0.95322E-03 Markov E=    -408.9181892     t=   754423.7
Qu     186063 E=     -401.4838758971 steps=  381 RMS= 0.90642E-03 Markov E=    -408.9181892     t=   754424.8
Qu     186064 E=     -408.9181875616 steps=  380 RMS= 0.88263E-03 Markov E=    -408.9181892     t=   754425.9
Qu     186065 E=     -405.2944869341 steps=  657 RMS= 0.78336E-03 Markov E=    -408.9181876     t=   754428.6
Qu     186066 E=     -408.9182032476 steps=  459 RMS= 0.75875E-03 Markov E=    -408.9181876     t=   754430.1
Qu     186067 E=     -403.3693651566 steps=  412 RMS= 0.93424E-03 Markov E=    -408.9182032     t=   754431.4
Qu     186068 E=     -401.4661674066 steps=  415 RMS= 0.86963E-03 Markov E=    -408.9182032     t=   754432.7
Qu     186069 E=     -405.2944087704 steps=  514 RMS= 0.94921E-03 Markov E=    -408.9182032     t=   754434.6
Qu     186070 E=     -402.8212916764 steps=  542 RMS= 0.81150E-03 Markov E=    -408.9182032     t=   754436.5
Qu     186071 E=     -403.0848630500 steps=  447 RMS= 0.83774E-03 Markov E=    -408.9182032     t=   754437.9
Qu     186072 E=     -408.9181922036 steps=  330 RMS= 0.84209E-03 Markov E=    -408.9182032     t=   754438.9
Qu     186073 E=     -408.9181957864 steps=  439 RMS= 0.86690E-03 Markov E=    -408.9181922     t=   754440.3
Qu     186074 E=     -408.8848680973 steps=  342 RMS= 0.97373E-03 Markov E=    -408.9181958     t=   754441.3
Qu     186075 E=     -394.5915173195 steps=  691 RMS= 0.69799E-03 Markov E=    -408.8848681     t=   754444.1
Qu     186076 E=     -406.3294542028 steps=  972 RMS= 0.89863E-03 Markov E=    -408.8848681     t=   754448.6
Qu     186077 E=     -406.3294617961 steps=  439 RMS= 0.87915E-03 Markov E=    -408.8848681     t=   754450.0
Qu     186078 E=     -400.3441580594 steps=  687 RMS= 0.90557E-03 Markov E=    -408.8848681     t=   754452.8
Qu     186079 E=     -397.1275261656 steps=  393 RMS= 0.98229E-03 Markov E=    -408.8848681     t=   754454.0
Qu     186080 E=     -404.0792332220 steps=  578 RMS= 0.98209E-03 Markov E=    -408.8848681     t=   754456.2
Qu     186081 E=     -401.3109473629 steps=  469 RMS= 0.86493E-03 Markov E=    -408.8848681     t=   754457.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186082  did not converge
Qu     186082 E=   426668.7338928131 steps= 7908 RMS= 0.55153E-02 Markov E=    -408.8848681     t=   754501.4
Qu     186083 E=     -401.1459490550 steps=  484 RMS= 0.88566E-03 Markov E=    -408.8848681     t=   754503.1
Qu     186084 E=     -409.0221609586 steps=  317 RMS= 0.92735E-03 Markov E=    -408.8848681     t=   754503.9
Qu     186085 E=     -409.0221777195 steps=  398 RMS= 0.92170E-03 Markov E=    -409.0221610     t=   754505.2
Qu     186086 E=     -409.0221894342 steps=  374 RMS= 0.65476E-03 Markov E=    -409.0221777     t=   754506.3
Qu     186087 E=     -405.6857244447 steps=  593 RMS= 0.90762E-03 Markov E=    -409.0221894     t=   754508.6
Qu     186088 E=     -400.2677787172 steps=  740 RMS= 0.78290E-03 Markov E=    -409.0221894     t=   754511.7
Qu     186089 E=     -405.6857522047 steps=  517 RMS= 0.99840E-03 Markov E=    -409.0221894     t=   754513.6
Qu     186090 E=     -398.6189419812 steps=  490 RMS= 0.67590E-03 Markov E=    -409.0221894     t=   754515.2
Qu     186091 E=     -402.6957207291 steps=  678 RMS= 0.95712E-03 Markov E=    -409.0221894     t=   754518.0
Qu     186092 E=     -409.0221894935 steps=  324 RMS= 0.69115E-03 Markov E=    -409.0221894     t=   754518.9
Qu     186093 E=     -409.0221810455 steps=  305 RMS= 0.92620E-03 Markov E=    -409.0221895     t=   754519.7
Qu     186094 E=     -409.0221753115 steps=  333 RMS= 0.81461E-03 Markov E=    -409.0221810     t=   754520.7
Qu     186095 E=     -405.6857374963 steps=  418 RMS= 0.78899E-03 Markov E=    -409.0221753     t=   754522.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186096  did not converge
Qu     186096 E=   418582.7853688333 steps= 6502 RMS= 0.35284E-02 Markov E=    -409.0221753     t=   754559.2
Qu     186097 E=     -405.6857433036 steps=  719 RMS= 0.95994E-03 Markov E=    -409.0221753     t=   754562.2
Qu     186098 E=     -405.6274013639 steps=  413 RMS= 0.79810E-03 Markov E=    -409.0221753     t=   754563.6
Qu     186099 E=     -399.7063139962 steps=  420 RMS= 0.90686E-03 Markov E=    -409.0221753     t=   754564.9
Qu     186100 E=     -409.3519532661 steps=  360 RMS= 0.96847E-03 Markov E=    -409.0221753     t=   754566.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     186101 E=     -411.5995183158 steps=  435 RMS= 0.91671E-03 Markov E=    -409.3519533     t=   754567.5
Qu     186102 E=     -411.5995106421 steps=  448 RMS= 0.96648E-03 Markov E=    -411.5995183     t=   754569.0
Qu     186103 E=     -408.2997387431 steps=  342 RMS= 0.99350E-03 Markov E=    -411.5995106     t=   754570.0
Qu     186104 E=     -411.5995138860 steps=  338 RMS= 0.97920E-03 Markov E=    -411.5995106     t=   754571.0
Qu     186105 E=     -406.1718503570 steps=  690 RMS= 0.85378E-03 Markov E=    -411.5995139     t=   754573.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186106  did not converge
Qu     186106 E=   414163.6341328876 steps= 6994 RMS= 0.61696E-02 Markov E=    -411.5995139     t=   754613.1
Qu     186107 E=     -403.6975658425 steps=  483 RMS= 0.78806E-03 Markov E=    -411.5995139     t=   754614.7
Qu     186108 E=     -403.3381528392 steps=  400 RMS= 0.92188E-03 Markov E=    -411.5995139     t=   754616.0
Qu     186109 E=     -400.8472997871 steps=  374 RMS= 0.84477E-03 Markov E=    -411.5995139     t=   754617.1
Qu     186110 E=     -408.6590538533 steps=  283 RMS= 0.91984E-03 Markov E=    -411.5995139     t=   754617.8
Qu     186111 E=     -411.5994781107 steps=  314 RMS= 0.95206E-03 Markov E=    -411.5995139     t=   754618.7
Qu     186112 E=     -411.5994914517 steps=  329 RMS= 0.95029E-03 Markov E=    -411.5994781     t=   754619.6
Qu     186113 E=     -409.3997112127 steps=  585 RMS= 0.81989E-03 Markov E=    -411.5994915     t=   754621.9
Qu     186114 E=     -411.5995250030 steps=  628 RMS= 0.98595E-03 Markov E=    -411.5994915     t=   754624.4
Qu     186115 E=     -411.5995162683 steps=  645 RMS= 0.98340E-03 Markov E=    -411.5995250     t=   754627.0
Qu     186116 E=     -407.6014303978 steps=  757 RMS= 0.69667E-03 Markov E=    -411.5995163     t=   754630.2
Qu     186117 E=     -400.1628731560 steps=  454 RMS= 0.97852E-03 Markov E=    -407.6014304     t=   754631.7
Qu     186118 E=     -407.5640191702 steps=  343 RMS= 0.62413E-03 Markov E=    -407.6014304     t=   754632.7
Qu     186119 E=     -407.5640233300 steps=  354 RMS= 0.75846E-03 Markov E=    -407.5640192     t=   754633.7
Qu     186120 E=     -407.5639996272 steps=  331 RMS= 0.99742E-03 Markov E=    -407.5640233     t=   754634.6
Qu     186121 E=     -407.5640178464 steps=  352 RMS= 0.88820E-03 Markov E=    -407.5639996     t=   754635.7
Qu     186122 E=     -407.5640114159 steps=  408 RMS= 0.95342E-03 Markov E=    -407.5640178     t=   754637.0
Qu     186123 E=     -392.5146191704 steps=  544 RMS= 0.87520E-03 Markov E=    -407.5640114     t=   754639.0
Qu     186124 E=     -400.1628671820 steps=  533 RMS= 0.98627E-03 Markov E=    -407.5640114     t=   754640.9
Qu     186125 E=     -400.1628600417 steps=  646 RMS= 0.97290E-03 Markov E=    -407.5640114     t=   754643.6
Qu     186126 E=     -407.5639772945 steps=  314 RMS= 0.99568E-03 Markov E=    -407.5640114     t=   754644.4
Qu     186127 E=     -407.5640256517 steps=  652 RMS= 0.80207E-03 Markov E=    -407.5639773     t=   754647.1
Qu     186128 E=     -407.5640248851 steps=  575 RMS= 0.99104E-03 Markov E=    -407.5640257     t=   754649.3
Qu     186129 E=     -399.7441674399 steps=  553 RMS= 0.92330E-03 Markov E=    -407.5640249     t=   754651.4
Qu     186130 E=     -407.5640228836 steps=  375 RMS= 0.72345E-03 Markov E=    -407.5640249     t=   754652.6
Qu     186131 E=     -397.5306401828 steps=  435 RMS= 0.77216E-03 Markov E=    -407.5640229     t=   754654.0
Qu     186132 E=     -407.5640045908 steps=  327 RMS= 0.91671E-03 Markov E=    -407.5640229     t=   754654.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186133  did not converge
Qu     186133 E=   606380.8364193600 steps= 7520 RMS= 0.56668E-01 Markov E=    -407.5640046     t=   754698.1
Qu     186134 E=     -407.5640135048 steps=  320 RMS= 0.91808E-03 Markov E=    -407.5640046     t=   754699.0
Qu     186135 E=     -400.1539629072 steps=  716 RMS= 0.66336E-03 Markov E=    -407.5640135     t=   754702.0
Qu     186136 E=     -400.1628393773 steps=  484 RMS= 0.94009E-03 Markov E=    -407.5640135     t=   754703.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186137  did not converge
Qu     186137 E=   606378.3777023202 steps= 8835 RMS= 0.21448E-01 Markov E=    -407.5640135     t=   754753.8
Qu     186138 E=     -407.5639970023 steps=  350 RMS= 0.85358E-03 Markov E=    -407.5640135     t=   754754.8
Qu     186139 E=     -407.5640217545 steps=  301 RMS= 0.94870E-03 Markov E=    -407.5639970     t=   754755.6
Qu     186140 E=     -407.5640280778 steps=  666 RMS= 0.91375E-03 Markov E=    -407.5640218     t=   754758.3
Qu     186141 E=     -407.5640079688 steps=  318 RMS= 0.93262E-03 Markov E=    -407.5640281     t=   754759.2
Qu     186142 E=     -396.2464076104 steps=  508 RMS= 0.99766E-03 Markov E=    -407.5640080     t=   754760.9
Qu     186143 E=     -406.4768501921 steps=  531 RMS= 0.97143E-03 Markov E=    -407.5640080     t=   754762.9
Qu     186144 E=     -394.7287422099 steps=  652 RMS= 0.68965E-03 Markov E=    -407.5640080     t=   754765.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186145  did not converge
Qu     186145 E=   969198.9768670195 steps= 4649 RMS= 0.61393E-01 Markov E=    -407.5640080     t=   754791.8
WARNING - Quench  186146  did not converge
Qu     186146 E=   419324.8838753684 steps=10000 RMS=  2.7903     Markov E=    -407.5640080     t=   754847.9
Qu     186147 E=     -391.6494892285 steps=  749 RMS= 0.84511E-03 Markov E=    -407.5640080     t=   754851.0
Qu     186148 E=     -405.9154637374 steps=  654 RMS= 0.89171E-03 Markov E=    -407.5640080     t=   754853.6
Qu     186149 E=     -392.2722886836 steps=  454 RMS= 0.99958E-03 Markov E=    -407.5640080     t=   754855.2
Qu     186150 E=     -401.3371719671 steps=  401 RMS= 0.72171E-03 Markov E=    -407.5640080     t=   754856.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     186151 E=     -388.2221293397 steps=  813 RMS= 0.81652E-03 Markov E=    -407.5640080     t=   754859.8
Qu     186152 E=     -389.7305400654 steps=  505 RMS= 0.73750E-03 Markov E=    -407.5640080     t=   754861.6
Qu     186153 E=     -408.6590667540 steps=  355 RMS= 0.98718E-03 Markov E=    -407.5640080     t=   754862.7
Qu     186154 E=     -411.4393787668 steps=  717 RMS= 0.69012E-03 Markov E=    -408.6590668     t=   754865.7
Qu     186155 E=     -402.5168445919 steps=  839 RMS= 0.68163E-03 Markov E=    -411.4393788     t=   754869.4
Qu     186156 E=     -404.9420583340 steps=  436 RMS= 0.94871E-03 Markov E=    -411.4393788     t=   754870.8
Qu     186157 E=     -409.2531950256 steps=  542 RMS= 0.83360E-03 Markov E=    -411.4393788     t=   754872.7
Qu     186158 E=     -402.6789574411 steps=  614 RMS= 0.92719E-03 Markov E=    -411.4393788     t=   754875.2
Qu     186159 E=     -403.3973127323 steps=  515 RMS= 0.91804E-03 Markov E=    -411.4393788     t=   754877.0
Qu     186160 E=     -411.4393413906 steps=  357 RMS= 0.92732E-03 Markov E=    -411.4393788     t=   754878.1
Qu     186161 E=     -411.4393773879 steps=  529 RMS= 0.97674E-03 Markov E=    -411.4393414     t=   754880.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186162  did not converge
Qu     186162 E=  1033963.9413427560 steps= 5843 RMS= 0.58354E-01 Markov E=    -411.4393774     t=   754912.4
Qu     186163 E=     -403.3973258756 steps=  458 RMS= 0.94079E-03 Markov E=    -411.4393774     t=   754914.0
Qu     186164 E=     -411.4393652631 steps=  731 RMS= 0.64737E-03 Markov E=    -411.4393774     t=   754917.1
Qu     186165 E=     -411.4393725368 steps=  339 RMS= 0.74864E-03 Markov E=    -411.4393653     t=   754918.1
Qu     186166 E=     -404.6899045287 steps=  423 RMS= 0.70874E-03 Markov E=    -411.4393725     t=   754919.4
Qu     186167 E=     -411.4393630940 steps=  319 RMS= 0.92397E-03 Markov E=    -411.4393725     t=   754920.3
Qu     186168 E=     -411.4393073803 steps=  255 RMS= 0.93964E-03 Markov E=    -411.4393631     t=   754920.9
WARNING - Quench  186169  did not converge
Qu     186169 E=   971337.9860929312 steps=10000 RMS=  2.3827     Markov E=    -411.4393074     t=   754977.1
Qu     186170 E=     -411.4393369076 steps=  528 RMS= 0.98953E-03 Markov E=    -411.4393074     t=   754979.0
Qu     186171 E=     -404.6772778772 steps=  426 RMS= 0.91253E-03 Markov E=    -411.4393369     t=   754980.4
Qu     186172 E=     -411.4393581907 steps=  309 RMS= 0.98313E-03 Markov E=    -411.4393369     t=   754981.2
Qu     186173 E=     -406.9300443545 steps=  367 RMS= 0.94840E-03 Markov E=    -411.4393582     t=   754982.3
Qu     186174 E=     -402.5167370238 steps=  692 RMS= 0.94371E-03 Markov E=    -411.4393582     t=   754985.1
Qu     186175 E=     -411.4393560658 steps=  363 RMS= 0.83072E-03 Markov E=    -411.4393582     t=   754986.2
Qu     186176 E=     -402.9103740970 steps=  596 RMS= 0.85637E-03 Markov E=    -411.4393561     t=   754988.5
Qu     186177 E=     -411.4393611173 steps=  372 RMS= 0.89569E-03 Markov E=    -411.4393561     t=   754989.6
Qu     186178 E=     -402.9168160277 steps=  764 RMS= 0.90431E-03 Markov E=    -411.4393611     t=   754992.8
Qu     186179 E=     -393.8972599880 steps=  670 RMS= 0.72546E-03 Markov E=    -411.4393611     t=   754995.6
Qu     186180 E=     -411.4393664375 steps=  497 RMS= 0.93334E-03 Markov E=    -411.4393611     t=   754997.3
Qu     186181 E=     -404.3228158517 steps=  560 RMS= 0.95949E-03 Markov E=    -411.4393664     t=   754999.4
Qu     186182 E=     -411.4393565468 steps=  402 RMS= 0.92459E-03 Markov E=    -411.4393664     t=   755000.7
Qu     186183 E=     -403.3973564225 steps=  477 RMS= 0.91347E-03 Markov E=    -411.4393565     t=   755002.4
Qu     186184 E=     -411.4393769606 steps=  502 RMS= 0.83328E-03 Markov E=    -411.4393565     t=   755004.1
Qu     186185 E=     -405.5667677637 steps=  350 RMS= 0.84509E-03 Markov E=    -411.4393770     t=   755005.2
WARNING - Quench  186186  did not converge
Qu     186186 E=  1863769.4992595390 steps=10000 RMS=  9.8508     Markov E=    -411.4393770     t=   755061.4
Qu     186187 E=     -402.9327096409 steps=  597 RMS= 0.83572E-03 Markov E=    -411.4393770     t=   755063.7
Qu     186188 E=     -394.5829204838 steps=  553 RMS= 0.79433E-03 Markov E=    -411.4393770     t=   755065.7
Qu     186189 E=     -405.5667643070 steps=  367 RMS= 0.94156E-03 Markov E=    -411.4393770     t=   755066.8
Qu     186190 E=     -406.6748549811 steps=  428 RMS= 0.75184E-03 Markov E=    -411.4393770     t=   755068.2
Qu     186191 E=     -411.4393704656 steps=  567 RMS= 0.99334E-03 Markov E=    -411.4393770     t=   755070.4
Qu     186192 E=     -403.3973483469 steps=  648 RMS= 0.99980E-03 Markov E=    -411.4393705     t=   755073.0
Qu     186193 E=     -411.4393440633 steps=  277 RMS= 0.93947E-03 Markov E=    -411.4393705     t=   755073.8
Qu     186194 E=     -403.3973654582 steps=  626 RMS= 0.91433E-03 Markov E=    -411.4393441     t=   755076.2
Qu     186195 E=     -402.9110909266 steps=  550 RMS= 0.82153E-03 Markov E=    -411.4393441     t=   755078.2
Qu     186196 E=     -402.9109508952 steps=  691 RMS= 0.76838E-03 Markov E=    -411.4393441     t=   755081.1
Qu     186197 E=     -409.5721146295 steps=  339 RMS= 0.78404E-03 Markov E=    -411.4393441     t=   755082.0
Qu     186198 E=     -411.4393691634 steps=  342 RMS= 0.93266E-03 Markov E=    -411.4393441     t=   755083.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186199  did not converge
Qu     186199 E=   912823.5585191706 steps= 9911 RMS= 0.42144E-01 Markov E=    -411.4393692     t=   755140.6
Qu     186200 E=     -409.1521685714 steps=  382 RMS= 0.94534E-03 Markov E=    -411.4393692     t=   755141.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     186201 E=     -392.8737792937 steps=  853 RMS= 0.73757E-03 Markov E=    -409.1521686     t=   755145.4
Qu     186202 E=     -411.4393608441 steps=  508 RMS= 0.97612E-03 Markov E=    -409.1521686     t=   755147.2
Qu     186203 E=     -411.4393697748 steps=  429 RMS= 0.87027E-03 Markov E=    -411.4393608     t=   755148.6
Qu     186204 E=     -411.4393737302 steps=  400 RMS= 0.85264E-03 Markov E=    -411.4393698     t=   755149.8
Qu     186205 E=     -411.4393603096 steps=  589 RMS= 0.96631E-03 Markov E=    -411.4393737     t=   755152.1
Qu     186206 E=     -411.4393706439 steps=  335 RMS= 0.47680E-03 Markov E=    -411.4393603     t=   755153.1
Qu     186207 E=     -405.5770393012 steps=  332 RMS= 0.97335E-03 Markov E=    -411.4393706     t=   755154.0
Qu     186208 E=     -411.4393563896 steps=  432 RMS= 0.89293E-03 Markov E=    -411.4393706     t=   755155.4
Qu     186209 E=     -404.9420385551 steps=  404 RMS= 0.97110E-03 Markov E=    -411.4393564     t=   755156.6
Qu     186210 E=     -403.3973500262 steps=  835 RMS= 0.90517E-03 Markov E=    -411.4393564     t=   755160.3
Qu     186211 E=     -411.4393711243 steps=  412 RMS= 0.76153E-03 Markov E=    -411.4393564     t=   755161.6
Qu     186212 E=     -411.4393612147 steps=  321 RMS= 0.82361E-03 Markov E=    -411.4393711     t=   755162.5
Qu     186213 E=     -403.1172600938 steps=  421 RMS= 0.80941E-03 Markov E=    -411.4393612     t=   755163.9
Qu     186214 E=     -394.8863643985 steps=  776 RMS= 0.70094E-03 Markov E=    -411.4393612     t=   755167.2
Qu     186215 E=     -403.3983944551 steps=  698 RMS= 0.69200E-03 Markov E=    -411.4393612     t=   755170.1
Qu     186216 E=     -395.6980874519 steps=  672 RMS= 0.83281E-03 Markov E=    -411.4393612     t=   755172.8
Qu     186217 E=     -389.6047073443 steps=  669 RMS= 0.93725E-03 Markov E=    -411.4393612     t=   755175.5
Qu     186218 E=     -411.4393768630 steps=  751 RMS= 0.82697E-03 Markov E=    -411.4393612     t=   755178.7
Qu     186219 E=     -411.4393515531 steps=  361 RMS= 0.82629E-03 Markov E=    -411.4393769     t=   755179.8
Qu     186220 E=     -395.4582647934 steps=  682 RMS= 0.71537E-03 Markov E=    -411.4393516     t=   755182.6
Qu     186221 E=     -402.9109482981 steps=  520 RMS= 0.92725E-03 Markov E=    -411.4393516     t=   755184.5
Qu     186222 E=     -411.4393567411 steps=  501 RMS= 0.90077E-03 Markov E=    -411.4393516     t=   755186.2
Qu     186223 E=     -411.4393455533 steps=  323 RMS= 0.93488E-03 Markov E=    -411.4393567     t=   755187.1
Qu     186224 E=     -411.4393766461 steps=  797 RMS= 0.99971E-03 Markov E=    -411.4393456     t=   755190.6
Qu     186225 E=     -409.2532016451 steps=  584 RMS= 0.93904E-03 Markov E=    -411.4393766     t=   755192.8
Qu     186226 E=     -400.5015683921 steps=  475 RMS= 0.98522E-03 Markov E=    -409.2532016     t=   755194.4
WARNING - Quench  186227  did not converge
Qu     186227 E=   919916.6832250142 steps=10000 RMS= 0.76006     Markov E=    -409.2532016     t=   755252.3
Qu     186228 E=     -401.0070756606 steps=  428 RMS= 0.95080E-03 Markov E=    -409.2532016     t=   755253.7
Qu     186229 E=     -409.2532027865 steps=  500 RMS= 0.88189E-03 Markov E=    -409.2532016     t=   755255.4
Qu     186230 E=     -400.7981828290 steps=  396 RMS= 0.84795E-03 Markov E=    -409.2532028     t=   755256.6
Qu     186231 E=     -398.4438184121 steps=  510 RMS= 0.94706E-03 Markov E=    -409.2532028     t=   755258.5
Qu     186232 E=     -387.0643916897 steps=  478 RMS= 0.56390E-03 Markov E=    -409.2532028     t=   755260.1
Qu     186233 E=     -402.9665909425 steps=  709 RMS= 0.97910E-03 Markov E=    -409.2532028     t=   755263.0
Qu     186234 E=     -411.4393648978 steps=  477 RMS= 0.88911E-03 Markov E=    -409.2532028     t=   755264.6
Qu     186235 E=     -411.4393662975 steps=  328 RMS= 0.77169E-03 Markov E=    -411.4393649     t=   755265.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186236  did not converge
Qu     186236 E=     4009.6717495002 steps=  995 RMS= 0.11274E-01 Markov E=    -411.4393663     t=   755270.0
Qu     186237 E=     -411.4393775407 steps=  687 RMS= 0.87783E-03 Markov E=    -411.4393663     t=   755272.8
Qu     186238 E=     -411.4393652478 steps=  276 RMS= 0.96493E-03 Markov E=    -411.4393775     t=   755273.5
Qu     186239 E=     -411.4393596490 steps=  352 RMS= 0.72017E-03 Markov E=    -411.4393652     t=   755274.6
Qu     186240 E=     -411.4393627462 steps=  415 RMS= 0.96362E-03 Markov E=    -411.4393596     t=   755275.8
Qu     186241 E=     -411.4393603906 steps=  349 RMS= 0.88626E-03 Markov E=    -411.4393627     t=   755276.9
Qu     186242 E=     -403.3973348497 steps=  543 RMS= 0.83571E-03 Markov E=    -411.4393604     t=   755278.9
Qu     186243 E=     -401.0070239418 steps=  807 RMS= 0.93577E-03 Markov E=    -411.4393604     t=   755282.4
Qu     186244 E=     -404.9420191088 steps=  389 RMS= 0.88286E-03 Markov E=    -411.4393604     t=   755283.6
Qu     186245 E=     -411.4393547135 steps=  341 RMS= 0.83017E-03 Markov E=    -411.4393604     t=   755284.6
Qu     186246 E=     -409.2532057230 steps=  629 RMS= 0.60482E-03 Markov E=    -411.4393547     t=   755287.1
Qu     186247 E=     -411.4393359522 steps=  312 RMS= 0.94031E-03 Markov E=    -411.4393547     t=   755288.0
Qu     186248 E=     -402.9108823565 steps=  600 RMS= 0.95918E-03 Markov E=    -411.4393360     t=   755290.3
Qu     186249 E=     -411.4393696341 steps=  395 RMS= 0.99818E-03 Markov E=    -411.4393360     t=   755291.5
Qu     186250 E=     -402.9109537582 steps=  457 RMS= 0.99420E-03 Markov E=    -411.4393696     t=   755293.0
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     186251 E=     -402.9109570396 steps=  492 RMS= 0.69946E-03 Markov E=    -411.4393696     t=   755294.7
Qu     186252 E=     -399.9945978436 steps=  724 RMS= 0.88187E-03 Markov E=    -411.4393696     t=   755297.7
Qu     186253 E=     -411.4393633898 steps=  329 RMS= 0.95778E-03 Markov E=    -411.4393696     t=   755298.6
Qu     186254 E=     -402.5168455451 steps=  783 RMS= 0.80380E-03 Markov E=    -411.4393634     t=   755302.0
Qu     186255 E=     -411.4393778350 steps=  807 RMS= 0.90966E-03 Markov E=    -411.4393634     t=   755305.5
Qu     186256 E=     -403.6975068496 steps=  433 RMS= 0.85240E-03 Markov E=    -411.4393778     t=   755306.9
Qu     186257 E=     -402.9323939336 steps=  636 RMS= 0.85254E-03 Markov E=    -411.4393778     t=   755309.4
Qu     186258 E=     -404.9420551918 steps=  437 RMS= 0.95034E-03 Markov E=    -411.4393778     t=   755310.8
Qu     186259 E=     -400.7871624499 steps=  456 RMS= 0.99264E-03 Markov E=    -411.4393778     t=   755312.4
Qu     186260 E=     -411.4394340300 steps=  705 RMS= 0.58550E-03 Markov E=    -411.4393778     t=   755315.3
Qu     186261 E=     -411.4393719562 steps=  373 RMS= 0.84569E-03 Markov E=    -411.4394340     t=   755316.4
Qu     186262 E=     -411.4393669004 steps=  347 RMS= 0.96668E-03 Markov E=    -411.4393720     t=   755317.4
Qu     186263 E=     -411.4393533582 steps=  332 RMS= 0.83187E-03 Markov E=    -411.4393669     t=   755318.3
Qu     186264 E=     -411.4393673131 steps=  776 RMS= 0.92981E-03 Markov E=    -411.4393534     t=   755321.6
Qu     186265 E=     -401.8230797898 steps=  476 RMS= 0.96304E-03 Markov E=    -411.4393673     t=   755323.2
Qu     186266 E=     -409.1950440636 steps=  633 RMS= 0.90332E-03 Markov E=    -411.4393673     t=   755325.7
Qu     186267 E=     -400.9319372132 steps=  670 RMS= 0.87468E-03 Markov E=    -409.1950441     t=   755328.4
Qu     186268 E=     -409.1953432908 steps=  520 RMS= 0.87656E-03 Markov E=    -409.1950441     t=   755330.3
Qu     186269 E=     -405.9658191319 steps=  958 RMS= 0.88936E-03 Markov E=    -409.1953433     t=   755334.4
Qu     186270 E=     -404.9420467205 steps=  401 RMS= 0.83410E-03 Markov E=    -409.1953433     t=   755335.6
Qu     186271 E=     -392.9239882951 steps=  808 RMS= 0.97846E-03 Markov E=    -409.1953433     t=   755339.0
Qu     186272 E=     -410.9064300356 steps=  480 RMS= 0.99337E-03 Markov E=    -409.1953433     t=   755340.7
Qu     186273 E=     -401.7384739118 steps=  475 RMS= 0.85831E-03 Markov E=    -410.9064300     t=   755342.3
Qu     186274 E=     -399.6982741688 steps=  412 RMS= 0.93862E-03 Markov E=    -410.9064300     t=   755343.6
Qu     186275 E=     -399.0224744098 steps=  596 RMS= 0.92539E-03 Markov E=    -410.9064300     t=   755345.9
Qu     186276 E=     -400.9220422169 steps=  448 RMS= 0.96040E-03 Markov E=    -410.9064300     t=   755347.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186277  did not converge
Qu     186277 E=   969425.5073109749 steps= 5225 RMS= 0.35180E-01 Markov E=    -410.9064300     t=   755376.7
Qu     186278 E=     -407.0920154258 steps=  636 RMS= 0.98382E-03 Markov E=    -410.9064300     t=   755379.1
Qu     186279 E=     -403.1069538836 steps=  418 RMS= 0.80900E-03 Markov E=    -410.9064300     t=   755380.5
Qu     186280 E=     -409.0381819349 steps=  343 RMS= 0.98241E-03 Markov E=    -410.9064300     t=   755381.4
Qu     186281 E=     -410.9064320198 steps=  321 RMS= 0.92584E-03 Markov E=    -410.9064300     t=   755382.3
Qu     186282 E=     -402.4659339239 steps=  393 RMS= 0.94744E-03 Markov E=    -410.9064320     t=   755383.5
Qu     186283 E=     -410.9064424710 steps=  377 RMS= 0.87329E-03 Markov E=    -410.9064320     t=   755384.6
Qu     186284 E=     -391.8620530435 steps=  647 RMS= 0.63881E-03 Markov E=    -410.9064425     t=   755387.0
Qu     186285 E=     -408.7895852816 steps=  361 RMS= 0.78549E-03 Markov E=    -410.9064425     t=   755388.1
Qu     186286 E=     -410.9064346384 steps=  581 RMS= 0.93499E-03 Markov E=    -410.9064425     t=   755390.2
Qu     186287 E=     -399.2764251321 steps=  568 RMS= 0.98945E-03 Markov E=    -410.9064346     t=   755392.4
WARNING - Quench  186288  did not converge
Qu     186288 E=   912824.5344478692 steps=10000 RMS=  4.8561     Markov E=    -410.9064346     t=   755449.9
WARNING - Quench  186289  did not converge
Qu     186289 E=   414433.0492987931 steps=10000 RMS= 0.19667E-01 Markov E=    -410.9064346     t=   755507.6
Qu     186290 E=     -401.5182282244 steps=  495 RMS= 0.91314E-03 Markov E=    -410.9064346     t=   755509.4
Qu     186291 E=     -410.9064388919 steps=  422 RMS= 0.84803E-03 Markov E=    -410.9064346     t=   755510.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186292  did not converge
Qu     186292 E=   971341.6133247161 steps= 6876 RMS= 0.11823E-01 Markov E=    -410.9064389     t=   755549.0
Qu     186293 E=     -403.0698894534 steps=  442 RMS= 0.88148E-03 Markov E=    -410.9064389     t=   755550.4
Qu     186294 E=     -407.0921771356 steps=  688 RMS= 0.70649E-03 Markov E=    -410.9064389     t=   755553.3
Qu     186295 E=     -407.1110798875 steps=  596 RMS= 0.90227E-03 Markov E=    -410.9064389     t=   755555.5
Qu     186296 E=     -405.1033302026 steps=  660 RMS= 0.96807E-03 Markov E=    -410.9064389     t=   755558.1
Qu     186297 E=     -405.1033282569 steps=  496 RMS= 0.82402E-03 Markov E=    -405.1033302     t=   755559.8
Qu     186298 E=     -405.0435389248 steps=  642 RMS= 0.79336E-03 Markov E=    -405.1033283     t=   755562.3
Qu     186299 E=     -403.0843023398 steps=  713 RMS= 0.54231E-03 Markov E=    -405.0435389     t=   755565.3
Qu     186300 E=     -409.1953505465 steps=  400 RMS= 0.89289E-03 Markov E=    -405.0435389     t=   755566.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     186301 E=     -401.6506255324 steps=  409 RMS= 0.96734E-03 Markov E=    -409.1953505     t=   755567.8
Qu     186302 E=     -379.8391765087 steps=  767 RMS= 0.93146E-03 Markov E=    -409.1953505     t=   755571.0
Qu     186303 E=     -406.9424132560 steps=  431 RMS= 0.84599E-03 Markov E=    -409.1953505     t=   755572.4
Qu     186304 E=     -405.0439964440 steps=  872 RMS= 0.93488E-03 Markov E=    -409.1953505     t=   755576.2
Qu     186305 E=     -401.6506070649 steps=  410 RMS= 0.96484E-03 Markov E=    -409.1953505     t=   755577.5
Qu     186306 E=     -390.2675567699 steps=  494 RMS= 0.99887E-03 Markov E=    -409.1953505     t=   755579.2
Qu     186307 E=     -409.1953639664 steps=  689 RMS= 0.88369E-03 Markov E=    -409.1953505     t=   755581.9
Qu     186308 E=     -410.9097152569 steps=  615 RMS= 0.92377E-03 Markov E=    -409.1953640     t=   755584.3
Qu     186309 E=     -405.0435375219 steps=  797 RMS= 0.88898E-03 Markov E=    -410.9097153     t=   755587.7
Qu     186310 E=     -403.1183054496 steps=  386 RMS= 0.95439E-03 Markov E=    -410.9097153     t=   755588.8
Qu     186311 E=     -410.9064402220 steps=  398 RMS= 0.85542E-03 Markov E=    -410.9097153     t=   755590.1
Qu     186312 E=     -400.6688938234 steps=  468 RMS= 0.94334E-03 Markov E=    -410.9064402     t=   755591.6
Qu     186313 E=     -408.5773022823 steps=  628 RMS= 0.65013E-03 Markov E=    -410.9064402     t=   755594.1
Qu     186314 E=     -405.8078474769 steps=  386 RMS= 0.96789E-03 Markov E=    -410.9064402     t=   755595.3
Qu     186315 E=     -393.4208566422 steps=  510 RMS= 0.96705E-03 Markov E=    -410.9064402     t=   755597.1
Qu     186316 E=     -401.9116431901 steps=  574 RMS= 0.85235E-03 Markov E=    -410.9064402     t=   755599.2
Qu     186317 E=     -395.9743145603 steps=  429 RMS= 0.91263E-03 Markov E=    -410.9064402     t=   755600.6
Qu     186318 E=     -388.6457022279 steps=  692 RMS= 0.93642E-03 Markov E=    -410.9064402     t=   755603.4
Qu     186319 E=     -408.4014299464 steps=  361 RMS= 0.96828E-03 Markov E=    -410.9064402     t=   755604.5
Qu     186320 E=     -409.1953632623 steps=  696 RMS= 0.77467E-03 Markov E=    -410.9064402     t=   755607.3
Qu     186321 E=     -409.1953688737 steps=  498 RMS= 0.93656E-03 Markov E=    -410.9064402     t=   755609.2
Qu     186322 E=     -391.9838487465 steps=  627 RMS= 0.98873E-03 Markov E=    -409.1953689     t=   755611.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186323  did not converge
Qu     186323 E= 17168583.5863498200 steps= 2767 RMS= 0.67494     Markov E=    -409.1953689     t=   755626.7
Qu     186324 E=     -396.6217343126 steps=  494 RMS= 0.82308E-03 Markov E=    -409.1953689     t=   755628.4
Qu     186325 E=     -409.1953702516 steps=  345 RMS= 0.94568E-03 Markov E=    -409.1953689     t=   755629.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186326  did not converge
Qu     186326 E=  1063708.6298615240 steps= 8994 RMS= 0.18308E-01 Markov E=    -409.1953703     t=   755681.9
Qu     186327 E=     -393.9360500491 steps=  620 RMS= 0.88658E-03 Markov E=    -409.1953703     t=   755684.2
Qu     186328 E=     -409.1953665071 steps=  423 RMS= 0.91578E-03 Markov E=    -409.1953703     t=   755685.6
Qu     186329 E=     -410.9064383800 steps=  506 RMS= 0.98478E-03 Markov E=    -409.1953665     t=   755687.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186330  did not converge
Qu     186330 E=   432062.7169021637 steps= 4993 RMS= 0.17361E-01 Markov E=    -410.9064384     t=   755715.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186331  did not converge
Qu     186331 E=   912825.6318871831 steps= 6637 RMS= 0.13346E-01 Markov E=    -410.9064384     t=   755753.8
Qu     186332 E=     -410.9064393109 steps=  407 RMS= 0.78413E-03 Markov E=    -410.9064384     t=   755755.1
Qu     186333 E=     -410.9064263256 steps=  350 RMS= 0.92849E-03 Markov E=    -410.9064393     t=   755756.1
Qu     186334 E=     -410.9064413663 steps=  332 RMS= 0.95447E-03 Markov E=    -410.9064263     t=   755757.0
Qu     186335 E=     -395.9636129212 steps=  439 RMS= 0.83414E-03 Markov E=    -410.9064414     t=   755758.4
Qu     186336 E=     -401.9311857334 steps=  776 RMS= 0.95669E-03 Markov E=    -410.9064414     t=   755761.6
Qu     186337 E=     -409.1953608939 steps=  426 RMS= 0.84721E-03 Markov E=    -410.9064414     t=   755762.9
Qu     186338 E=     -401.9115815971 steps=  454 RMS= 0.94419E-03 Markov E=    -409.1953609     t=   755764.4
Qu     186339 E=     -394.4148083839 steps=  603 RMS= 0.91182E-03 Markov E=    -409.1953609     t=   755766.8
Qu     186340 E=     -402.2438602357 steps=  439 RMS= 0.82672E-03 Markov E=    -409.1953609     t=   755768.2
Qu     186341 E=     -401.9116879454 steps=  572 RMS= 0.97294E-03 Markov E=    -409.1953609     t=   755770.4
Qu     186342 E=     -404.3897550568 steps=  365 RMS= 0.98193E-03 Markov E=    -409.1953609     t=   755771.5
Qu     186343 E=     -409.1953530635 steps=  447 RMS= 0.85694E-03 Markov E=    -409.1953609     t=   755772.9
Qu     186344 E=     -409.1953614885 steps=  328 RMS= 0.98581E-03 Markov E=    -409.1953531     t=   755773.9
Qu     186345 E=     -410.9064518879 steps=  509 RMS= 0.79375E-03 Markov E=    -409.1953615     t=   755775.7
Qu     186346 E=     -410.9064418680 steps=  358 RMS= 0.77295E-03 Markov E=    -410.9064519     t=   755776.7
Qu     186347 E=     -399.3641624512 steps=  638 RMS= 0.85930E-03 Markov E=    -410.9064419     t=   755779.3
Qu     186348 E=     -408.4014356203 steps=  374 RMS= 0.99007E-03 Markov E=    -410.9064419     t=   755780.4
Qu     186349 E=     -405.1033302637 steps=  403 RMS= 0.53894E-03 Markov E=    -410.9064419     t=   755781.6
Qu     186350 E=     -386.7544060116 steps=  556 RMS= 0.96938E-03 Markov E=    -410.9064419     t=   755783.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     186351 E=     -410.9064332766 steps=  297 RMS= 0.79632E-03 Markov E=    -410.9064419     t=   755784.4
Qu     186352 E=     -404.4029573532 steps=  523 RMS= 0.86102E-03 Markov E=    -410.9064333     t=   755786.3
Qu     186353 E=     -407.1110772362 steps=  538 RMS= 0.87678E-03 Markov E=    -410.9064333     t=   755788.2
Qu     186354 E=     -410.9064492604 steps=  353 RMS= 0.80129E-03 Markov E=    -410.9064333     t=   755789.2
Qu     186355 E=     -408.5772999235 steps=  573 RMS= 0.92926E-03 Markov E=    -410.9064493     t=   755791.4
Qu     186356 E=     -410.9064406467 steps=  358 RMS= 0.90059E-03 Markov E=    -408.5772999     t=   755792.4
Qu     186357 E=     -401.9444347132 steps=  574 RMS= 0.93562E-03 Markov E=    -410.9064406     t=   755794.6
Qu     186358 E=     -388.8197546293 steps=  630 RMS= 0.80292E-03 Markov E=    -410.9064406     t=   755797.0
Qu     186359 E=     -410.9064415160 steps=  479 RMS= 0.94550E-03 Markov E=    -410.9064406     t=   755798.6
Qu     186360 E=     -410.9064475722 steps=  394 RMS= 0.99161E-03 Markov E=    -410.9064415     t=   755799.9
Qu     186361 E=     -399.7561438570 steps=  773 RMS= 0.52319E-03 Markov E=    -410.9064476     t=   755803.1
Qu     186362 E=     -409.1953717210 steps=  539 RMS= 0.92051E-03 Markov E=    -410.9064476     t=   755805.1
Qu     186363 E=     -393.5509669998 steps=  499 RMS= 0.96181E-03 Markov E=    -409.1953717     t=   755806.8
Qu     186364 E=     -378.0293645619 steps=  591 RMS= 0.93325E-03 Markov E=    -409.1953717     t=   755809.0
Qu     186365 E=     -409.1953639119 steps=  430 RMS= 0.93238E-03 Markov E=    -409.1953717     t=   755810.4
Qu     186366 E=     -406.6748338112 steps=  358 RMS= 0.89753E-03 Markov E=    -409.1953639     t=   755811.5
Qu     186367 E=     -407.0920504128 steps=  656 RMS= 0.99180E-03 Markov E=    -409.1953639     t=   755814.1
Qu     186368 E=     -399.8676751293 steps=  666 RMS= 0.80320E-03 Markov E=    -409.1953639     t=   755816.7
Qu     186369 E=     -397.0972780846 steps=  514 RMS= 0.83544E-03 Markov E=    -409.1953639     t=   755818.5
Qu     186370 E=     -405.0506836466 steps=  550 RMS= 0.94832E-03 Markov E=    -409.1953639     t=   755820.5
Qu     186371 E=     -405.0435484388 steps=  435 RMS= 0.95461E-03 Markov E=    -409.1953639     t=   755821.9
Qu     186372 E=     -401.6506359959 steps=  380 RMS= 0.75141E-03 Markov E=    -409.1953639     t=   755823.1
Qu     186373 E=     -399.0238509807 steps=  435 RMS= 0.88500E-03 Markov E=    -409.1953639     t=   755824.5
Qu     186374 E=     -401.9116447664 steps=  488 RMS= 0.80175E-03 Markov E=    -409.1953639     t=   755826.1
Qu     186375 E=     4026.6389907731 steps=  989 RMS= 0.94551E-03 Markov E=    -409.1953639     t=   755830.5
WARNING - Quench  186376  did not converge
Qu     186376 E=  1863769.9640610410 steps=10000 RMS=  2.0739     Markov E=    -409.1953639     t=   755885.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186377  did not converge
Qu     186377 E=   414168.0144290988 steps= 9732 RMS= 0.15106E-02 Markov E=    -409.1953639     t=   755938.6
Qu     186378 E=     -382.5052943482 steps=  732 RMS= 0.50782E-03 Markov E=    -409.1953639     t=   755941.5
Qu     186379 E=     -395.9636037982 steps=  455 RMS= 0.91362E-03 Markov E=    -409.1953639     t=   755942.9
Qu     186380 E=     -399.4188527084 steps=  524 RMS= 0.99117E-03 Markov E=    -409.1953639     t=   755944.8
Qu     186381 E=     -392.7458721769 steps=  539 RMS= 0.87921E-03 Markov E=    -409.1953639     t=   755946.7
WARNING - Quench  186382  did not converge
Qu     186382 E=   969205.9654156732 steps=10000 RMS= 0.38917     Markov E=    -409.1953639     t=   756001.0
Qu     186383 E=     -410.9064327094 steps=  373 RMS= 0.77158E-03 Markov E=    -409.1953639     t=   756002.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186384  did not converge
Qu     186384 E=   426666.1734561631 steps= 8188 RMS= 0.93513E-02 Markov E=    -410.9064327     t=   756045.9
Qu     186385 E=     -409.1953768580 steps=  713 RMS= 0.67319E-03 Markov E=    -410.9064327     t=   756048.7
Qu     186386 E=     -409.1953390947 steps=  328 RMS= 0.83778E-03 Markov E=    -409.1953769     t=   756049.6
Qu     186387 E=     -402.2431766045 steps=  413 RMS= 0.99407E-03 Markov E=    -409.1953391     t=   756050.9
Qu     186388 E=     -410.9064518843 steps=  363 RMS= 0.70083E-03 Markov E=    -409.1953391     t=   756052.0
WARNING - Quench  186389  did not converge
Qu     186389 E=  1045296.1909652570 steps=10000 RMS= 0.53584     Markov E=    -410.9064519     t=   756105.4
Qu     186390 E=     -410.9064364215 steps=  354 RMS= 0.93423E-03 Markov E=    -410.9064519     t=   756106.4
Qu     186391 E=     -407.0920468543 steps=  616 RMS= 0.93529E-03 Markov E=    -410.9064364     t=   756108.8
Qu     186392 E=     -401.5577473486 steps=  363 RMS= 0.86448E-03 Markov E=    -410.9064364     t=   756109.9
Qu     186393 E=     -410.9064475487 steps=  368 RMS= 0.75938E-03 Markov E=    -410.9064364     t=   756110.9
Qu     186394 E=     -410.9064519459 steps=  546 RMS= 0.95264E-03 Markov E=    -410.9064475     t=   756112.9
Qu     186395 E=     -403.1183254634 steps=  471 RMS= 0.98517E-03 Markov E=    -410.9064519     t=   756114.5
Qu     186396 E=     -410.9064503089 steps=  595 RMS= 0.71910E-03 Markov E=    -410.9064519     t=   756116.7
Qu     186397 E=     -393.3811279818 steps=  601 RMS= 0.93654E-03 Markov E=    -410.9064503     t=   756119.0
Qu     186398 E=     -410.9064520222 steps=  670 RMS= 0.91460E-03 Markov E=    -410.9064503     t=   756121.7
Qu     186399 E=     -392.6773074961 steps=  716 RMS= 0.93407E-03 Markov E=    -410.9064520     t=   756124.5
Qu     186400 E=     -407.1693473487 steps=  669 RMS= 0.85458E-03 Markov E=    -410.9064520     t=   756127.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     186401 E=     -410.9064441094 steps=  437 RMS= 0.98701E-03 Markov E=    -410.9064520     t=   756128.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186402  did not converge
Qu     186402 E=   418579.8112404044 steps= 8899 RMS= 0.94646E-02 Markov E=    -410.9064441     t=   756177.6
Qu     186403 E=     -410.9064417598 steps=  341 RMS= 0.86066E-03 Markov E=    -410.9064441     t=   756178.6
Qu     186404 E=     -409.1953578135 steps=  677 RMS= 0.92160E-03 Markov E=    -410.9064418     t=   756181.3
Qu     186405 E=     -410.9064364872 steps=  386 RMS= 0.95144E-03 Markov E=    -410.9064418     t=   756182.4
Qu     186406 E=     -405.0508557881 steps=  731 RMS= 0.58051E-03 Markov E=    -410.9064365     t=   756185.4
Qu     186407 E=     -410.9064520533 steps=  568 RMS= 0.99503E-03 Markov E=    -410.9064365     t=   756187.5
Qu     186408 E=     -409.1953602594 steps=  622 RMS= 0.84569E-03 Markov E=    -410.9064521     t=   756189.9
Qu     186409 E=     -405.1033233284 steps=  427 RMS= 0.83671E-03 Markov E=    -409.1953603     t=   756191.2
Qu     186410 E=     -409.1953152436 steps=  278 RMS= 0.97795E-03 Markov E=    -409.1953603     t=   756191.9
Qu     186411 E=     -400.1106876807 steps=  758 RMS= 0.96437E-03 Markov E=    -409.1953152     t=   756195.0
Qu     186412 E=     4029.2968335489 steps=  787 RMS= 0.92302E-03 Markov E=    -409.1953152     t=   756198.1
Qu     186413 E=     -408.5784444460 steps=  689 RMS= 0.86782E-03 Markov E=    -409.1953152     t=   756200.8
Qu     186414 E=     -407.0920477595 steps=  644 RMS= 0.89697E-03 Markov E=    -408.5784444     t=   756203.3
Qu     186415 E=     -392.3397631908 steps=  660 RMS= 0.64723E-03 Markov E=    -408.5784444     t=   756205.9
Qu     186416 E=     -389.9476940002 steps=  760 RMS= 0.97537E-03 Markov E=    -408.5784444     t=   756208.9
Qu     186417 E=     -403.0842375220 steps=  490 RMS= 0.91619E-03 Markov E=    -408.5784444     t=   756210.5
WARNING - Quench  186418  did not converge
Qu     186418 E=   426808.7188442961 steps=10000 RMS= 0.24406     Markov E=    -408.5784444     t=   756264.3
Qu     186419 E=     -400.9163674010 steps=  415 RMS= 0.84093E-03 Markov E=    -408.5784444     t=   756265.6
Qu     186420 E=     -379.6245509547 steps=  553 RMS= 0.95223E-03 Markov E=    -408.5784444     t=   756267.5
Qu     186421 E=     -406.8216772803 steps=  769 RMS= 0.68461E-03 Markov E=    -408.5784444     t=   756270.7
Qu     186422 E=     -406.0429493489 steps=  302 RMS= 0.93325E-03 Markov E=    -408.5784444     t=   756271.5
Qu     186423 E=     -403.0851319618 steps=  764 RMS= 0.70399E-03 Markov E=    -408.5784444     t=   756274.6
Qu     186424 E=     -406.8216656905 steps=  510 RMS= 0.98122E-03 Markov E=    -408.5784444     t=   756276.4
Qu     186425 E=     -405.0435340745 steps=  733 RMS= 0.84687E-03 Markov E=    -408.5784444     t=   756279.4
Qu     186426 E=     -403.0843092910 steps=  461 RMS= 0.73667E-03 Markov E=    -408.5784444     t=   756280.9
Qu     186427 E=     -410.9064315211 steps=  405 RMS= 0.97157E-03 Markov E=    -408.5784444     t=   756282.1
Qu     186428 E=     -410.9064357650 steps=  512 RMS= 0.98133E-03 Markov E=    -410.9064315     t=   756283.9
Qu     186429 E=     -410.9064401145 steps=  395 RMS= 0.99554E-03 Markov E=    -410.9064358     t=   756285.1
Qu     186430 E=     -390.2674834042 steps=  541 RMS= 0.73681E-03 Markov E=    -410.9064401     t=   756287.0
Qu     186431 E=     -399.8516229086 steps=  543 RMS= 0.97310E-03 Markov E=    -410.9064401     t=   756288.9
Qu     186432 E=     -380.8969223871 steps=  498 RMS= 0.97665E-03 Markov E=    -410.9064401     t=   756290.9
Qu     186433 E=     -410.9064498689 steps=  510 RMS= 0.85832E-03 Markov E=    -410.9064401     t=   756292.7
Qu     186434 E=     -404.8798604997 steps=  384 RMS= 0.87871E-03 Markov E=    -410.9064499     t=   756293.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186435  did not converge
Qu     186435 E=   418582.0045005576 steps= 6930 RMS= 0.41531E-01 Markov E=    -410.9064499     t=   756332.0
Qu     186436 E=     -388.1471510653 steps=  564 RMS= 0.71579E-03 Markov E=    -410.9064499     t=   756334.0
Qu     186437 E=     -409.1953678451 steps=  499 RMS= 0.86923E-03 Markov E=    -410.9064499     t=   756335.7
Qu     186438 E=     -409.1953558024 steps=  332 RMS= 0.94341E-03 Markov E=    -409.1953678     t=   756336.7
Qu     186439 E=     -410.9064353833 steps=  584 RMS= 0.97394E-03 Markov E=    -409.1953558     t=   756338.9
Qu     186440 E=     -409.0382030645 steps=  687 RMS= 0.78458E-03 Markov E=    -410.9064354     t=   756341.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186441  did not converge
Qu     186441 E=   407368.4870185279 steps= 5838 RMS= 0.49815E-02 Markov E=    -409.0382031     t=   756375.2
Qu     186442 E=     -409.0382374000 steps=  825 RMS= 0.78093E-03 Markov E=    -409.0382031     t=   756378.8
Qu     186443 E=     -409.0382385947 steps=  685 RMS= 0.98545E-03 Markov E=    -409.0382374     t=   756381.7
Qu     186444 E=     -388.7759053057 steps=  706 RMS= 0.95126E-03 Markov E=    -409.0382386     t=   756384.5
Qu     186445 E=     -403.9101794476 steps=  401 RMS= 0.95502E-03 Markov E=    -409.0382386     t=   756385.7
Qu     186446 E=     -409.0382257125 steps=  404 RMS= 0.95238E-03 Markov E=    -409.0382386     t=   756387.0
Qu     186447 E=     -398.3195070370 steps=  887 RMS= 0.77689E-03 Markov E=    -409.0382257     t=   756390.7
Qu     186448 E=     -393.8345157069 steps=  623 RMS= 0.82919E-03 Markov E=    -409.0382257     t=   756393.0
Qu     186449 E=     -381.1945479004 steps=  860 RMS= 0.92029E-03 Markov E=    -409.0382257     t=   756396.6
Qu     186450 E=     -398.9534400680 steps=  717 RMS= 0.99214E-03 Markov E=    -409.0382257     t=   756399.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     186451 E=     -406.8915902565 steps=  387 RMS= 0.92193E-03 Markov E=    -409.0382257     t=   756400.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186452  did not converge
Qu     186452 E=   606381.5485698293 steps= 7307 RMS= 0.95987E-02 Markov E=    -409.0382257     t=   756441.9
Qu     186453 E=     -406.8916317961 steps=  357 RMS= 0.99369E-03 Markov E=    -409.0382257     t=   756443.0
Qu     186454 E=     -409.0382289662 steps=  337 RMS= 0.78359E-03 Markov E=    -409.0382257     t=   756443.9
Qu     186455 E=     -406.5149900114 steps=  497 RMS= 0.98502E-03 Markov E=    -409.0382290     t=   756445.6
Qu     186456 E=     -401.8926029030 steps=  426 RMS= 0.98715E-03 Markov E=    -409.0382290     t=   756447.0
Qu     186457 E=     -383.3460256005 steps=  681 RMS= 0.78621E-03 Markov E=    -409.0382290     t=   756449.7
Qu     186458 E=     -409.0382057973 steps=  311 RMS= 0.94642E-03 Markov E=    -409.0382290     t=   756450.6
Qu     186459 E=     -398.9529026845 steps=  460 RMS= 0.95790E-03 Markov E=    -409.0382058     t=   756452.1
Qu     186460 E=     -382.2006052624 steps=  917 RMS= 0.82152E-03 Markov E=    -409.0382058     t=   756456.1
Qu     186461 E=     -392.9274679061 steps=  930 RMS= 0.77309E-03 Markov E=    -409.0382058     t=   756460.2
Qu     186462 E=     -409.0382151044 steps=  324 RMS= 0.95071E-03 Markov E=    -409.0382058     t=   756461.1
WARNING - Quench  186463  did not converge
Qu     186463 E=  1045300.8105826020 steps=10000 RMS= 0.22744     Markov E=    -409.0382151     t=   756516.4
Qu     186464 E=     -395.5963649083 steps=  612 RMS= 0.84825E-03 Markov E=    -409.0382151     t=   756518.8
Qu     186465 E=     -396.3347187218 steps= 1181 RMS= 0.79289E-03 Markov E=    -409.0382151     t=   756524.2
Qu     186466 E=     -383.0584780140 steps=  645 RMS= 0.95909E-03 Markov E=    -409.0382151     t=   756526.8
Qu     186467 E=     -388.3691456863 steps=  536 RMS= 0.46487E-03 Markov E=    -409.0382151     t=   756528.7
Qu     186468 E=     -398.4654791846 steps=  982 RMS= 0.75569E-03 Markov E=    -409.0382151     t=   756533.0
Qu     186469 E=     -409.0382259964 steps=  322 RMS= 0.79787E-03 Markov E=    -409.0382151     t=   756533.9
Qu     186470 E=     -397.6090166362 steps=  492 RMS= 0.93991E-03 Markov E=    -409.0382260     t=   756535.5
Qu     186471 E=     -409.0382219421 steps=  321 RMS= 0.98885E-03 Markov E=    -409.0382260     t=   756536.4
Qu     186472 E=     -409.0382133392 steps=  332 RMS= 0.91290E-03 Markov E=    -409.0382219     t=   756537.4
Qu     186473 E=     -409.0382180069 steps=  361 RMS= 0.96306E-03 Markov E=    -409.0382133     t=   756538.4
Qu     186474 E=     -403.9829415669 steps=  577 RMS= 0.93792E-03 Markov E=    -409.0382180     t=   756540.6
Qu     186475 E=     -398.9477456001 steps=  916 RMS= 0.95352E-03 Markov E=    -409.0382180     t=   756544.7
Qu     186476 E=     -401.7707053165 steps=  425 RMS= 0.95221E-03 Markov E=    -409.0382180     t=   756546.0
Qu     186477 E=     -401.9680116941 steps=  447 RMS= 0.86265E-03 Markov E=    -409.0382180     t=   756547.4
Qu     186478 E=   148615.6196423097 steps= 4151 RMS= 0.87406E-03 Markov E=    -409.0382180     t=   756570.3
Qu     186479 E=     -409.0382286768 steps=  539 RMS= 0.95845E-03 Markov E=    -409.0382180     t=   756572.3
Qu     186480 E=     -410.9064254639 steps=  297 RMS= 0.91200E-03 Markov E=    -409.0382287     t=   756573.1
Qu     186481 E=     -400.4169577254 steps=  564 RMS= 0.82134E-03 Markov E=    -410.9064255     t=   756575.2
Qu     186482 E=     -402.6276868596 steps=  770 RMS= 0.67857E-03 Markov E=    -410.9064255     t=   756578.5
Qu     186483 E=     -390.6742643778 steps=  523 RMS= 0.99772E-03 Markov E=    -410.9064255     t=   756580.4
Qu     186484 E=     -409.0382303247 steps=  516 RMS= 0.93338E-03 Markov E=    -410.9064255     t=   756582.2
Qu     186485 E=     -409.1953633229 steps=  510 RMS= 0.94966E-03 Markov E=    -410.9064255     t=   756584.1
Qu     186486 E=     -397.8529550565 steps=  748 RMS= 0.97236E-03 Markov E=    -409.1953633     t=   756587.1
Qu     186487 E=     -405.1033183821 steps=  425 RMS= 0.98276E-03 Markov E=    -409.1953633     t=   756588.5
Qu     186488 E=     -402.2433153088 steps=  422 RMS= 0.86437E-03 Markov E=    -409.1953633     t=   756589.8
Qu     186489 E=     -407.0920539104 steps=  791 RMS= 0.78305E-03 Markov E=    -409.1953633     t=   756593.3
Qu     186490 E=     -402.2438111111 steps=  348 RMS= 0.93170E-03 Markov E=    -409.1953633     t=   756594.2
Qu     186491 E=     -408.5799623102 steps=  705 RMS= 0.91919E-03 Markov E=    -409.1953633     t=   756597.1
Qu     186492 E=     -398.4968974719 steps=  648 RMS= 0.92995E-03 Markov E=    -409.1953633     t=   756599.8
Qu     186493 E=     -410.9064410470 steps=  335 RMS= 0.84782E-03 Markov E=    -409.1953633     t=   756600.7
Qu     186494 E=     -405.0122506060 steps=  354 RMS= 0.90269E-03 Markov E=    -410.9064410     t=   756601.7
Qu     186495 E=     -410.9064309808 steps=  352 RMS= 0.97981E-03 Markov E=    -410.9064410     t=   756602.8
Qu     186496 E=     -399.2220361141 steps=  499 RMS= 0.91954E-03 Markov E=    -410.9064310     t=   756604.5
WARNING - Quench  186497  did not converge
Qu     186497 E=   405185.4946710397 steps=10000 RMS= 0.80851E-01 Markov E=    -410.9064310     t=   756659.8
Qu     186498 E=     -405.0435461505 steps=  693 RMS= 0.96351E-03 Markov E=    -410.9064310     t=   756662.7
Qu     186499 E=     -390.9054739844 steps=  466 RMS= 0.87785E-03 Markov E=    -410.9064310     t=   756664.2
Qu     186500 E=     -402.6313697884 steps=  663 RMS= 0.99179E-03 Markov E=    -410.9064310     t=   756666.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     186501 E=     -403.0842092176 steps=  689 RMS= 0.96646E-03 Markov E=    -410.9064310     t=   756669.8
Qu     186502 E=     -401.5577378441 steps=  367 RMS= 0.97482E-03 Markov E=    -410.9064310     t=   756670.9
Qu     186503 E=     -401.6505959461 steps=  511 RMS= 0.82066E-03 Markov E=    -410.9064310     t=   756672.7
WARNING - Quench  186504  did not converge
Qu     186504 E=   971901.4280225115 steps=10000 RMS=  1.4302     Markov E=    -410.9064310     t=   756729.5
Qu     186505 E=     -405.0497061063 steps=  683 RMS= 0.77017E-03 Markov E=    -410.9064310     t=   756732.2
Qu     186506 E=     -388.6624987432 steps=  562 RMS= 0.85917E-03 Markov E=    -410.9064310     t=   756734.2
Qu     186507 E=     -405.8078557204 steps=  322 RMS= 0.94612E-03 Markov E=    -410.9064310     t=   756735.1
Qu     186508 E=     -410.9064382664 steps=  434 RMS= 0.94237E-03 Markov E=    -410.9064310     t=   756736.5
Qu     186509 E=     -395.9141984896 steps=  769 RMS= 0.81375E-03 Markov E=    -410.9064383     t=   756739.8
Qu     186510 E=     -410.9064512189 steps=  422 RMS= 0.86221E-03 Markov E=    -410.9064383     t=   756741.1
Qu     186511 E=     3265.9480981282 steps=  896 RMS= 0.51961E-03 Markov E=    -410.9064512     t=   756745.1
Qu     186512 E=     -405.1033123489 steps=  718 RMS= 0.87385E-03 Markov E=    -410.9064512     t=   756748.0
Qu     186513 E=     -410.9064216396 steps=  441 RMS= 0.89700E-03 Markov E=    -410.9064512     t=   756749.5
Qu     186514 E=     -387.4106029310 steps=  639 RMS= 0.77236E-03 Markov E=    -410.9064216     t=   756751.9
Qu     186515 E=     -394.8808517834 steps=  857 RMS= 0.47797E-03 Markov E=    -410.9064216     t=   756755.5
Qu     186516 E=     -394.5744010245 steps=  484 RMS= 0.99051E-03 Markov E=    -410.9064216     t=   756757.2
Qu     186517 E=     -409.1953687321 steps=  642 RMS= 0.70886E-03 Markov E=    -410.9064216     t=   756759.7
Qu     186518 E=     -410.9062953803 steps=  418 RMS= 0.94226E-03 Markov E=    -410.9064216     t=   756761.1
Qu     186519 E=     -410.9064385028 steps=  474 RMS= 0.98929E-03 Markov E=    -410.9062954     t=   756762.7
Qu     186520 E=     -410.9064040930 steps=  650 RMS= 0.91652E-03 Markov E=    -410.9064385     t=   756765.3
Qu     186521 E=     -410.9064451282 steps=  580 RMS= 0.92509E-03 Markov E=    -410.9064041     t=   756767.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186522  did not converge
Qu     186522 E=   418580.4341855485 steps= 4903 RMS= 0.59576E-02 Markov E=    -410.9064451     t=   756795.6
Qu     186523 E=     -409.1953712112 steps=  707 RMS= 0.87727E-03 Markov E=    -410.9064451     t=   756798.5
Qu     186524 E=     -409.1953674057 steps=  487 RMS= 0.82682E-03 Markov E=    -410.9064451     t=   756800.2
Qu     186525 E=     -390.9054602409 steps=  627 RMS= 0.84991E-03 Markov E=    -410.9064451     t=   756802.6
Qu     186526 E=     -409.1953610600 steps=  794 RMS= 0.86454E-03 Markov E=    -410.9064451     t=   756806.0
Qu     186527 E=     -406.9424191443 steps=  303 RMS= 0.99366E-03 Markov E=    -409.1953611     t=   756806.8
Qu     186528 E=     -405.0435514060 steps=  887 RMS= 0.53574E-03 Markov E=    -409.1953611     t=   756810.7
Qu     186529 E=     -411.0382994291 steps=  749 RMS= 0.86160E-03 Markov E=    -409.1953611     t=   756813.8
Qu     186530 E=     -405.0472394790 steps=  779 RMS= 0.85267E-03 Markov E=    -411.0382994     t=   756817.0
Qu     186531 E=     -404.8798603161 steps=  864 RMS= 0.79745E-03 Markov E=    -411.0382994     t=   756820.8
Qu     186532 E=     -410.9064314209 steps=  475 RMS= 0.92210E-03 Markov E=    -411.0382994     t=   756822.4
Qu     186533 E=     -407.0920423744 steps=  746 RMS= 0.67412E-03 Markov E=    -410.9064314     t=   756825.5
Qu     186534 E=     -410.9064501391 steps=  446 RMS= 0.82116E-03 Markov E=    -410.9064314     t=   756827.1
Qu     186535 E=     -408.4014373572 steps=  345 RMS= 0.89246E-03 Markov E=    -410.9064501     t=   756828.1
Qu     186536 E=     -399.8510124749 steps=  607 RMS= 0.98693E-03 Markov E=    -408.4014374     t=   756830.4
WARNING - Quench  186537  did not converge
Qu     186537 E=   969422.0670610778 steps=10000 RMS=  3.4046     Markov E=    -408.4014374     t=   756887.2
Qu     186538 E=     -409.1953559152 steps=  324 RMS= 0.76773E-03 Markov E=    -408.4014374     t=   756888.1
Qu     186539 E=     -410.9064468343 steps=  508 RMS= 0.82710E-03 Markov E=    -409.1953559     t=   756890.0
WARNING - Quench  186540  did not converge
Qu     186540 E=   942182.2678874074 steps=10000 RMS= 0.70801     Markov E=    -410.9064468     t=   756946.8
Qu     186541 E=     -408.5772952892 steps=  635 RMS= 0.87820E-03 Markov E=    -410.9064468     t=   756949.2
Qu     186542 E=     -387.1882032843 steps=  805 RMS= 0.65761E-03 Markov E=    -410.9064468     t=   756952.8
Qu     186543 E=     -410.9064395812 steps=  655 RMS= 0.84752E-03 Markov E=    -410.9064468     t=   756955.4
Qu     186544 E=   147655.9369642054 steps= 4360 RMS= 0.95113E-03 Markov E=    -410.9064396     t=   756979.2
Qu     186545 E=     -410.9064466413 steps=  540 RMS= 0.96798E-03 Markov E=    -410.9064396     t=   756981.2
Qu     186546 E=     -401.6506395834 steps=  564 RMS= 0.97971E-03 Markov E=    -410.9064466     t=   756983.3
Qu     186547 E=     -410.9093483656 steps=  557 RMS= 0.99483E-03 Markov E=    -410.9064466     t=   756985.3
Qu     186548 E=     -410.9064471262 steps=  505 RMS= 0.79837E-03 Markov E=    -410.9093484     t=   756987.1
Qu     186549 E=     -410.9064534374 steps=  492 RMS= 0.91412E-03 Markov E=    -410.9064471     t=   756988.8
Qu     186550 E=     -394.2404884195 steps=  790 RMS= 0.86701E-03 Markov E=    -410.9064534     t=   756992.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     186551 E=     -409.1953684954 steps=  514 RMS= 0.85012E-03 Markov E=    -410.9064534     t=   756993.8
Qu     186552 E=     -408.7895767272 steps=  360 RMS= 0.71831E-03 Markov E=    -410.9064534     t=   756994.9
Qu     186553 E=     -402.6275664939 steps=  750 RMS= 0.99887E-03 Markov E=    -410.9064534     t=   756998.0
Qu     186554 E=     -410.9064431053 steps=  390 RMS= 0.82318E-03 Markov E=    -410.9064534     t=   756999.2
Qu     186555 E=     -409.1953634541 steps=  444 RMS= 0.99666E-03 Markov E=    -410.9064431     t=   757000.6
Qu     186556 E=     -398.7672170835 steps=  391 RMS= 0.89861E-03 Markov E=    -410.9064431     t=   757001.8
Qu     186557 E=     -409.1953672857 steps=  540 RMS= 0.85076E-03 Markov E=    -410.9064431     t=   757003.8
Qu     186558 E=     -406.8916327180 steps=  389 RMS= 0.75786E-03 Markov E=    -410.9064431     t=   757005.0
Qu     186559 E=     -410.9064169297 steps=  348 RMS= 0.96720E-03 Markov E=    -410.9064431     t=   757006.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186560  did not converge
Qu     186560 E=   969200.2509421654 steps= 9020 RMS= 0.46411E-01 Markov E=    -410.9064169     t=   757057.3
Qu     186561 E=     -409.1953677123 steps=  519 RMS= 0.96492E-03 Markov E=    -410.9064169     t=   757059.2
Qu     186562 E=     -406.7606555517 steps=  362 RMS= 0.99990E-03 Markov E=    -410.9064169     t=   757060.2
Qu     186563 E=     -389.3373695639 steps=  798 RMS= 0.66414E-03 Markov E=    -410.9064169     t=   757063.7
Qu     186564 E=     -410.9064343778 steps=  310 RMS= 0.90800E-03 Markov E=    -410.9064169     t=   757064.5
Qu     186565 E=     -410.9064455653 steps=  444 RMS= 0.99943E-03 Markov E=    -410.9064344     t=   757066.0
Qu     186566 E=     -410.9064462295 steps=  586 RMS= 0.90385E-03 Markov E=    -410.9064456     t=   757068.2
Qu     186567 E=     -405.0435377003 steps=  351 RMS= 0.95691E-03 Markov E=    -410.9064462     t=   757069.2
Qu     186568 E=     -410.9064417985 steps=  397 RMS= 0.88179E-03 Markov E=    -410.9064462     t=   757070.4
Qu     186569 E=     -411.1977839712 steps=  513 RMS= 0.94586E-03 Markov E=    -410.9064418     t=   757072.2
Qu     186570 E=     -402.4392732784 steps=  646 RMS= 0.93945E-03 Markov E=    -411.1977840     t=   757074.8
Qu     186571 E=     -401.7185785004 steps=  653 RMS= 0.80283E-03 Markov E=    -411.1977840     t=   757077.4
Qu     186572 E=     -405.2861790503 steps=  660 RMS= 0.83010E-03 Markov E=    -411.1977840     t=   757080.0
Qu     186573 E=     -398.3217586217 steps=  850 RMS= 0.92775E-03 Markov E=    -411.1977840     t=   757083.6
Qu     186574 E=     -391.5967589485 steps=  779 RMS= 0.99354E-03 Markov E=    -411.1977840     t=   757086.9
Qu     186575 E=     -411.2016056011 steps=  632 RMS= 0.81492E-03 Markov E=    -411.1977840     t=   757089.4
Qu     186576 E=     -403.3121104216 steps=  891 RMS= 0.78055E-03 Markov E=    -411.2016056     t=   757093.3
Qu     186577 E=     -409.2823840768 steps=  561 RMS= 0.90302E-03 Markov E=    -411.2016056     t=   757095.4
Qu     186578 E=     -392.9494344415 steps=  740 RMS= 0.74472E-03 Markov E=    -411.2016056     t=   757098.5
Qu     186579 E=     -371.7643014858 steps=  817 RMS= 0.90430E-03 Markov E=    -411.2016056     t=   757102.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186580  did not converge
Qu     186580 E=   414423.0779948143 steps= 9699 RMS= 0.27818E-02 Markov E=    -411.2016056     t=   757156.7
Qu     186581 E=     -408.7705370869 steps=  818 RMS= 0.95184E-03 Markov E=    -411.2016056     t=   757160.2
Qu     186582 E=     -396.6105351921 steps=  868 RMS= 0.69550E-03 Markov E=    -411.2016056     t=   757164.0
Qu     186583 E=     -411.2015976372 steps=  371 RMS= 0.91493E-03 Markov E=    -411.2016056     t=   757165.1
Qu     186584 E=     -402.2666577336 steps=  528 RMS= 0.90519E-03 Markov E=    -411.2015976     t=   757166.9
Qu     186585 E=     -405.2861048545 steps=  561 RMS= 0.96147E-03 Markov E=    -411.2015976     t=   757169.0
Qu     186586 E=     -395.0684711317 steps=  470 RMS= 0.99190E-03 Markov E=    -411.2015976     t=   757170.6
Qu     186587 E=     -406.9078186210 steps=  761 RMS= 0.76446E-03 Markov E=    -411.2015976     t=   757173.8
Qu     186588 E=     -393.3040626747 steps=  653 RMS= 0.79215E-03 Markov E=    -406.9078186     t=   757176.4
Qu     186589 E=     -401.7415402380 steps=  828 RMS= 0.90678E-03 Markov E=    -406.9078186     t=   757179.9
Qu     186590 E=     -400.7928612307 steps=  621 RMS= 0.88856E-03 Markov E=    -406.9078186     t=   757182.4
Qu     186591 E=     -408.8044320146 steps=  410 RMS= 0.99376E-03 Markov E=    -406.9078186     t=   757183.7
Qu     186592 E=     -402.2482439871 steps=  460 RMS= 0.99121E-03 Markov E=    -408.8044320     t=   757185.1
Qu     186593 E=     -394.9634914504 steps=  862 RMS= 0.75466E-03 Markov E=    -408.8044320     t=   757188.9
Qu     186594 E=     -405.8791679162 steps=  416 RMS= 0.91685E-03 Markov E=    -408.8044320     t=   757190.2
Qu     186595 E=     -408.8044253660 steps=  534 RMS= 0.89677E-03 Markov E=    -408.8044320     t=   757192.1
Qu     186596 E=     -408.8043983067 steps=  435 RMS= 0.97329E-03 Markov E=    -408.8044254     t=   757193.5
Qu     186597 E=     -391.8989009876 steps=  513 RMS= 0.95276E-03 Markov E=    -408.8043983     t=   757195.3
Qu     186598 E=     -405.8791536427 steps=  496 RMS= 0.80865E-03 Markov E=    -408.8043983     t=   757197.0
Qu     186599 E=     -408.8043904560 steps=  355 RMS= 0.85511E-03 Markov E=    -408.8043983     t=   757198.1
Qu     186600 E=     -387.9489399923 steps=  842 RMS= 0.91985E-03 Markov E=    -408.8043905     t=   757201.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     186601 E=     -392.1395745222 steps=  605 RMS= 0.81246E-03 Markov E=    -408.8043905     t=   757204.2
Qu     186602 E=     -405.8791835749 steps=  469 RMS= 0.90147E-03 Markov E=    -408.8043905     t=   757205.8
Qu     186603 E=     -402.2516243607 steps=  693 RMS= 0.79715E-03 Markov E=    -408.8043905     t=   757208.7
Qu     186604 E=     -405.8791308724 steps=  454 RMS= 0.73351E-03 Markov E=    -408.8043905     t=   757210.2
Qu     186605 E=     -408.8042784795 steps=  408 RMS= 0.89015E-03 Markov E=    -408.8043905     t=   757211.5
Qu     186606 E=     -401.4268178697 steps=  690 RMS= 0.67374E-03 Markov E=    -408.8042785     t=   757214.3
Qu     186607 E=     -408.8044044605 steps=  419 RMS= 0.99291E-03 Markov E=    -408.8042785     t=   757215.7
Qu     186608 E=     -393.8697998402 steps= 1184 RMS= 0.52807E-03 Markov E=    -408.8044045     t=   757221.1
Qu     186609 E=     -408.8043885617 steps=  379 RMS= 0.99227E-03 Markov E=    -408.8044045     t=   757222.2
Qu     186610 E=     -408.8044066513 steps=  396 RMS= 0.82282E-03 Markov E=    -408.8043886     t=   757223.5
WARNING - Quench  186611  did not converge
Qu     186611 E=   912824.8896880148 steps=10000 RMS= 0.21399     Markov E=    -408.8044067     t=   757281.6
Qu     186612 E=     -397.0444295060 steps=  649 RMS= 0.92913E-03 Markov E=    -408.8044067     t=   757284.2
Qu     186613 E=     -402.2482113358 steps=  486 RMS= 0.91165E-03 Markov E=    -408.8044067     t=   757285.8
Qu     186614 E=     -408.8044313866 steps=  367 RMS= 0.92974E-03 Markov E=    -408.8044067     t=   757286.9
Qu     186615 E=     -405.8796255240 steps=  615 RMS= 0.80485E-03 Markov E=    -408.8044314     t=   757289.3
Qu     186616 E=     -405.8791731904 steps=  413 RMS= 0.92152E-03 Markov E=    -408.8044314     t=   757290.6
Qu     186617 E=     -408.8044394911 steps=  424 RMS= 0.97869E-03 Markov E=    -408.8044314     t=   757291.9
Qu     186618 E=     -402.2038019982 steps=  480 RMS= 0.86784E-03 Markov E=    -408.8044395     t=   757293.5
Qu     186619 E=     -405.8791846342 steps=  475 RMS= 0.83611E-03 Markov E=    -408.8044395     t=   757295.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186620  did not converge
Qu     186620 E=   969203.8437079169 steps= 7188 RMS= 0.65257E-01 Markov E=    -408.8044395     t=   757335.8
Qu     186621 E=     -407.7821126550 steps=  476 RMS= 0.92645E-03 Markov E=    -408.8044395     t=   757337.5
Qu     186622 E=     -379.5298669428 steps=  951 RMS= 0.93828E-03 Markov E=    -408.8044395     t=   757341.8
Qu     186623 E=     -403.5508354174 steps=  503 RMS= 0.99340E-03 Markov E=    -408.8044395     t=   757343.6
Qu     186624 E=     -400.6725361595 steps=  565 RMS= 0.73734E-03 Markov E=    -408.8044395     t=   757345.7
Qu     186625 E=     -402.9352743160 steps=  959 RMS= 0.99300E-03 Markov E=    -408.8044395     t=   757350.1
Qu     186626 E=     -408.8044396133 steps=  392 RMS= 0.96036E-03 Markov E=    -408.8044395     t=   757351.3
Qu     186627 E=     -392.4837387761 steps=  738 RMS= 0.86925E-03 Markov E=    -408.8044396     t=   757354.4
Qu     186628 E=     -405.8791676622 steps=  380 RMS= 0.89595E-03 Markov E=    -408.8044396     t=   757355.5
Qu     186629 E=     -395.8650619479 steps=  653 RMS= 0.96391E-03 Markov E=    -405.8791677     t=   757358.1
Qu     186630 E=     -408.7378575566 steps=  794 RMS= 0.98107E-03 Markov E=    -405.8791677     t=   757361.4
Qu     186631 E=     -405.8791772544 steps=  563 RMS= 0.88198E-03 Markov E=    -408.7378576     t=   757363.5
Qu     186632 E=     -405.8791843122 steps=  478 RMS= 0.99182E-03 Markov E=    -408.7378576     t=   757365.2
Qu     186633 E=     -388.9741355280 steps=  844 RMS= 0.73339E-03 Markov E=    -408.7378576     t=   757368.7
Qu     186634 E=     -382.3809222895 steps=  488 RMS= 0.88419E-03 Markov E=    -408.7378576     t=   757370.4
Qu     186635 E=     -401.1760777936 steps=  795 RMS= 0.71300E-03 Markov E=    -408.7378576     t=   757373.8
Qu     186636 E=     -408.8043807148 steps=  354 RMS= 0.93457E-03 Markov E=    -408.7378576     t=   757374.8
Qu     186637 E=     -405.8791504456 steps=  377 RMS= 0.94475E-03 Markov E=    -408.8043807     t=   757376.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186638  did not converge
Qu     186638 E=  1488110.8309346170 steps= 4864 RMS= 0.47557E-01 Markov E=    -408.8043807     t=   757403.9
Qu     186639 E=     -397.4017368533 steps=  445 RMS= 0.91526E-03 Markov E=    -408.8043807     t=   757405.4
Qu     186640 E=     -405.8791597320 steps=  348 RMS= 0.98802E-03 Markov E=    -408.8043807     t=   757406.4
Qu     186641 E=     -391.8580165957 steps=  877 RMS= 0.98683E-03 Markov E=    -408.8043807     t=   757410.2
Qu     186642 E=     -407.7771267087 steps=  707 RMS= 0.94665E-03 Markov E=    -408.8043807     t=   757413.2
Qu     186643 E=     -381.2380189641 steps=  721 RMS= 0.94569E-03 Markov E=    -408.8043807     t=   757416.1
WARNING - Quench  186644  did not converge
Qu     186644 E=  1863768.6076035900 steps=10000 RMS=  5.8227     Markov E=    -408.8043807     t=   757471.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186645  did not converge
Qu     186645 E=   426669.8622397365 steps= 7054 RMS= 0.80674E-02 Markov E=    -408.8043807     t=   757510.5
Qu     186646 E=     -408.4579626997 steps=  717 RMS= 0.98985E-03 Markov E=    -408.8043807     t=   757513.3
Qu     186647 E=     -408.7759570770 steps=  739 RMS= 0.96462E-03 Markov E=    -408.4579627     t=   757516.4
Qu     186648 E=     -396.6474996745 steps=  950 RMS= 0.63622E-03 Markov E=    -408.7759571     t=   757520.5
Qu     186649 E=     -408.8049332933 steps=  418 RMS= 0.85527E-03 Markov E=    -408.7759571     t=   757521.9
Qu     186650 E=     -405.8791805007 steps=  498 RMS= 0.97848E-03 Markov E=    -408.8049333     t=   757523.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     186651 E=     -388.9860940805 steps=  686 RMS= 0.89679E-03 Markov E=    -408.8049333     t=   757526.4
Qu     186652 E=     -396.5479007421 steps=  524 RMS= 0.78857E-03 Markov E=    -408.8049333     t=   757528.3
Qu     186653 E=     -405.8791715061 steps=  450 RMS= 0.97424E-03 Markov E=    -408.8049333     t=   757529.8
Qu     186654 E=     -405.5724349284 steps=  354 RMS= 0.84501E-03 Markov E=    -408.8049333     t=   757530.9
Qu     186655 E=     -405.8791604500 steps=  381 RMS= 0.99004E-03 Markov E=    -405.5724349     t=   757532.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186656  did not converge
Qu     186656 E=   148330.4937703394 steps=  572 RMS=  106.60     Markov E=    -405.8791605     t=   757535.0
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     186657 E=     -405.8791795649 steps=  583 RMS= 0.96310E-03 Markov E=    -405.8791605     t=   757537.3
Qu     186658 E=     -408.8043915666 steps=  365 RMS= 0.89931E-03 Markov E=    -405.8791796     t=   757538.4
Qu     186659 E=     -396.7896781614 steps=  578 RMS= 0.92956E-03 Markov E=    -408.8043916     t=   757540.5
Qu     186660 E=   148531.6462826126 steps= 3975 RMS= 0.54501E-03 Markov E=    -408.8043916     t=   757562.4
Qu     186661 E=     -405.8829649337 steps=  556 RMS= 0.92738E-03 Markov E=    -408.8043916     t=   757564.5
Qu     186662 E=     -408.8044394357 steps=  418 RMS= 0.78612E-03 Markov E=    -408.8043916     t=   757565.8
Qu     186663 E=     -405.3055681391 steps=  463 RMS= 0.96765E-03 Markov E=    -408.8044394     t=   757567.3
Qu     186664 E=     -400.8432003828 steps=  880 RMS= 0.88265E-03 Markov E=    -408.8044394     t=   757571.1
Qu     186665 E=     -408.8044376946 steps=  450 RMS= 0.87293E-03 Markov E=    -408.8044394     t=   757572.6
Qu     186666 E=     -405.8791696107 steps=  767 RMS= 0.87699E-03 Markov E=    -408.8044377     t=   757575.9
Qu     186667 E=     -403.3562446040 steps=  511 RMS= 0.95789E-03 Markov E=    -405.8791696     t=   757577.7
Qu     186668 E=     4003.3452021738 steps=  528 RMS= 0.97331E-03 Markov E=    -403.3562446     t=   757579.6
Qu     186669 E=     -406.7068204189 steps=  282 RMS= 0.96691E-03 Markov E=    -403.3562446     t=   757580.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186670  did not converge
Qu     186670 E=   418581.4184275938 steps= 7560 RMS= 0.84995E-02 Markov E=    -406.7068204     t=   757623.5
Qu     186671 E=     -403.3562042936 steps=  346 RMS= 0.99859E-03 Markov E=    -406.7068204     t=   757624.5
Qu     186672 E=     -406.7068449142 steps=  322 RMS= 0.90430E-03 Markov E=    -406.7068204     t=   757625.4
Qu     186673 E=     4005.3830938281 steps=  460 RMS= 0.97073E-03 Markov E=    -406.7068449     t=   757626.9
Qu     186674 E=     -403.3562163754 steps=  341 RMS= 0.75472E-03 Markov E=    -406.7068449     t=   757627.9
Qu     186675 E=     -404.2760192226 steps=  385 RMS= 0.98978E-03 Markov E=    -406.7068449     t=   757629.1
Qu     186676 E=     -406.7068017941 steps=  314 RMS= 0.92951E-03 Markov E=    -406.7068449     t=   757629.9
Qu     186677 E=     -407.7237000633 steps=  690 RMS= 0.89105E-03 Markov E=    -406.7068018     t=   757632.7
Qu     186678 E=     -389.0121778329 steps=  716 RMS= 0.89073E-03 Markov E=    -407.7237001     t=   757635.6
Qu     186679 E=     -407.7237339513 steps=  443 RMS= 0.85603E-03 Markov E=    -407.7237001     t=   757637.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186680  did not converge
Qu     186680 E=  1488108.8293789040 steps= 6105 RMS= 0.42824E-01 Markov E=    -407.7237340     t=   757672.2
Qu     186681 E=     -402.2519620631 steps=  456 RMS= 0.96031E-03 Markov E=    -407.7237340     t=   757673.7
Qu     186682 E=     -395.6311159854 steps=  908 RMS= 0.75392E-03 Markov E=    -407.7237340     t=   757677.7
Qu     186683 E=     -407.7237696251 steps=  458 RMS= 0.80591E-03 Markov E=    -407.7237340     t=   757679.2
Qu     186684 E=     -407.7237282245 steps=  475 RMS= 0.80815E-03 Markov E=    -407.7237696     t=   757680.8
Qu     186685 E=     -398.8488711558 steps=  624 RMS= 0.88866E-03 Markov E=    -407.7237282     t=   757683.2
Qu     186686 E=     -407.7744239179 steps=  745 RMS= 0.69320E-03 Markov E=    -407.7237282     t=   757686.2
Qu     186687 E=     -403.0769928030 steps=  625 RMS= 0.99830E-03 Markov E=    -407.7744239     t=   757688.7
Qu     186688 E=     -410.6363407540 steps=  344 RMS= 0.99281E-03 Markov E=    -407.7744239     t=   757689.7
Qu     186689 E=     -394.5213264491 steps=  615 RMS= 0.68841E-03 Markov E=    -410.6363408     t=   757692.0
Qu     186690 E=     -405.5032347964 steps=  454 RMS= 0.87871E-03 Markov E=    -410.6363408     t=   757693.6
Qu     186691 E=     -409.5898575984 steps=  561 RMS= 0.82449E-03 Markov E=    -410.6363408     t=   757695.7
Qu     186692 E=     -407.3773092052 steps=  363 RMS= 0.96654E-03 Markov E=    -409.5898576     t=   757696.8
Qu     186693 E=     -409.5898443283 steps=  435 RMS= 0.91568E-03 Markov E=    -409.5898576     t=   757698.2
WARNING - Quench  186694  did not converge
Qu     186694 E=  1019783.4066253450 steps=10000 RMS=  1.6830     Markov E=    -409.5898443     t=   757754.3
Qu     186695 E=     -398.9021302094 steps=  554 RMS= 0.82330E-03 Markov E=    -409.5898443     t=   757756.3
Qu     186696 E=     -409.5898522826 steps=  357 RMS= 0.96916E-03 Markov E=    -409.5898443     t=   757757.3
Qu     186697 E=     -409.5898461166 steps=  281 RMS= 0.93293E-03 Markov E=    -409.5898523     t=   757758.1
Qu     186698 E=     -410.6363486655 steps=  425 RMS= 0.90269E-03 Markov E=    -409.5898461     t=   757759.4
WARNING - Quench  186699  did not converge
Qu     186699 E=   971336.6622999280 steps=10000 RMS= 0.65446     Markov E=    -410.6363487     t=   757815.0
Qu     186700 E=     -410.6363412589 steps=  466 RMS= 0.89204E-03 Markov E=    -410.6363487     t=   757816.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     186701 E=     -410.7283127193 steps=  756 RMS= 0.78832E-03 Markov E=    -410.6363413     t=   757819.7
Qu     186702 E=     -395.9470693569 steps=  637 RMS= 0.91086E-03 Markov E=    -410.7283127     t=   757822.1
Qu     186703 E=     -410.6363424357 steps=  391 RMS= 0.89537E-03 Markov E=    -410.7283127     t=   757823.3
Qu     186704 E=     -410.6363466166 steps=  349 RMS= 0.99194E-03 Markov E=    -410.6363424     t=   757824.3
WARNING - Quench  186705  did not converge
Qu     186705 E=  2380943.8289075220 steps=10000 RMS= 0.18349     Markov E=    -410.6363466     t=   757879.1
Qu     186706 E=     -407.7237572283 steps=  541 RMS= 0.99263E-03 Markov E=    -410.6363466     t=   757881.0
Qu     186707 E=     -403.3445620857 steps=  420 RMS= 0.80272E-03 Markov E=    -410.6363466     t=   757882.3
Qu     186708 E=     -410.6363527495 steps=  687 RMS= 0.73500E-03 Markov E=    -410.6363466     t=   757885.0
Qu     186709 E=     -407.7237705307 steps=  558 RMS= 0.81539E-03 Markov E=    -410.6363527     t=   757887.0
Qu     186710 E=     -410.6363450087 steps=  454 RMS= 0.91929E-03 Markov E=    -410.6363527     t=   757888.5
Qu     186711 E=     -408.2021644980 steps=  372 RMS= 0.99017E-03 Markov E=    -410.6363450     t=   757889.6
Qu     186712 E=     -405.5074900055 steps=  620 RMS= 0.96385E-03 Markov E=    -410.6363450     t=   757891.9
WARNING - Quench  186713  did not converge
Qu     186713 E=   971344.6341954140 steps=10000 RMS=  3.7563     Markov E=    -410.6363450     t=   757946.8
Qu     186714 E=     -407.7237472195 steps=  468 RMS= 0.87126E-03 Markov E=    -410.6363450     t=   757948.4
Qu     186715 E=     -407.7237548466 steps=  446 RMS= 0.81783E-03 Markov E=    -410.6363450     t=   757949.8
Qu     186716 E=     -399.7341172436 steps=  557 RMS= 0.99359E-03 Markov E=    -410.6363450     t=   757951.8
Qu     186717 E=     -410.6363441581 steps=  442 RMS= 0.97439E-03 Markov E=    -410.6363450     t=   757953.3
Qu     186718 E=     -410.6363452264 steps=  372 RMS= 0.94188E-03 Markov E=    -410.6363442     t=   757954.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186719  did not converge
Qu     186719 E=   969201.4442120433 steps= 7568 RMS= 0.85999E-02 Markov E=    -410.6363452     t=   757995.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186720  did not converge
Qu     186720 E=   426670.4139729338 steps= 4210 RMS= 0.53044E-01 Markov E=    -410.6363452     t=   758018.1
Qu     186721 E=     -402.1458142510 steps=  421 RMS= 0.85954E-03 Markov E=    -410.6363452     t=   758019.4
Qu     186722 E=     -410.6363477543 steps=  452 RMS= 0.99164E-03 Markov E=    -410.6363452     t=   758020.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186723  did not converge
Qu     186723 E=   418579.8827111801 steps= 9679 RMS= 0.59873E-02 Markov E=    -410.6363478     t=   758074.3
Qu     186724 E=     -410.6363355260 steps=  438 RMS= 0.90618E-03 Markov E=    -410.6363478     t=   758075.7
Qu     186725 E=     -407.7237699493 steps=  532 RMS= 0.91876E-03 Markov E=    -410.6363355     t=   758077.6
Qu     186726 E=     -402.2519731058 steps=  509 RMS= 0.98612E-03 Markov E=    -410.6363355     t=   758079.4
Qu     186727 E=     -406.5834710298 steps=  455 RMS= 0.98033E-03 Markov E=    -410.6363355     t=   758080.8
Qu     186728 E=     -407.7237407720 steps=  424 RMS= 0.97886E-03 Markov E=    -410.6363355     t=   758082.2
Qu     186729 E=     -407.7237466950 steps=  385 RMS= 0.87796E-03 Markov E=    -410.6363355     t=   758083.3
Qu     186730 E=     -407.7237675411 steps=  395 RMS= 0.95306E-03 Markov E=    -410.6363355     t=   758084.5
Qu     186731 E=     -407.7237414017 steps=  474 RMS= 0.97090E-03 Markov E=    -410.6363355     t=   758086.1
WARNING - Quench  186732  did not converge
Qu     186732 E=  1019778.4061723480 steps=10000 RMS= 0.16511     Markov E=    -410.6363355     t=   758141.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186733  did not converge
Qu     186733 E=   555776.6471142817 steps= 6111 RMS= 0.42096E-01 Markov E=    -410.6363355     t=   758175.0
Qu     186734 E=     -407.7237610552 steps=  507 RMS= 0.96365E-03 Markov E=    -410.6363355     t=   758176.8
Qu     186735 E=     -407.7237486171 steps=  385 RMS= 0.72601E-03 Markov E=    -410.6363355     t=   758177.9
Qu     186736 E=     -398.4652851558 steps=  614 RMS= 0.93687E-03 Markov E=    -410.6363355     t=   758180.3
Qu     186737 E=     -405.4132542723 steps=  539 RMS= 0.96466E-03 Markov E=    -410.6363355     t=   758182.2
Qu     186738 E=     -400.1430476600 steps=  535 RMS= 0.98325E-03 Markov E=    -410.6363355     t=   758184.1
Qu     186739 E=     -407.7237528789 steps=  664 RMS= 0.89606E-03 Markov E=    -410.6363355     t=   758186.8
Qu     186740 E=     -410.6363447335 steps=  379 RMS= 0.87927E-03 Markov E=    -410.6363355     t=   758187.9
Qu     186741 E=     -402.2519354577 steps=  372 RMS= 0.89640E-03 Markov E=    -410.6363447     t=   758189.0
Qu     186742 E=     -388.4598714347 steps=  694 RMS= 0.84553E-03 Markov E=    -410.6363447     t=   758191.8
Qu     186743 E=     -397.9495571170 steps= 1026 RMS= 0.81748E-03 Markov E=    -410.6363447     t=   758196.3
Qu     186744 E=     -402.6929603905 steps=  473 RMS= 0.97442E-03 Markov E=    -410.6363447     t=   758197.9
Qu     186745 E=     -394.6508991772 steps=  442 RMS= 0.85327E-03 Markov E=    -410.6363447     t=   758199.3
Qu     186746 E=     -402.2519711800 steps=  438 RMS= 0.98311E-03 Markov E=    -410.6363447     t=   758200.7
Qu     186747 E=     -400.5510558120 steps=  460 RMS= 0.85785E-03 Markov E=    -410.6363447     t=   758202.1
Qu     186748 E=     -410.6363417713 steps=  330 RMS= 0.95558E-03 Markov E=    -410.6363447     t=   758203.1
Qu     186749 E=     -381.5959839731 steps=  556 RMS= 0.97563E-03 Markov E=    -410.6363418     t=   758205.1
Qu     186750 E=     -407.7237650910 steps=  466 RMS= 0.86293E-03 Markov E=    -410.6363418     t=   758206.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     186751 E=     -409.5898640314 steps=  647 RMS= 0.93956E-03 Markov E=    -410.6363418     t=   758209.1
Qu     186752 E=     -384.6584660918 steps=  698 RMS= 0.78755E-03 Markov E=    -410.6363418     t=   758211.9
Qu     186753 E=     -397.4308647581 steps=  433 RMS= 0.97779E-03 Markov E=    -410.6363418     t=   758213.2
Qu     186754 E=     -395.6059065584 steps=  369 RMS= 0.92460E-03 Markov E=    -410.6363418     t=   758214.3
WARNING - Quench  186755  did not converge
Qu     186755 E=   419324.9799275075 steps=10000 RMS= 0.36574     Markov E=    -410.6363418     t=   758267.9
Qu     186756 E=     -407.7237314601 steps=  370 RMS= 0.89420E-03 Markov E=    -410.6363418     t=   758268.9
Qu     186757 E=     -407.7237660065 steps=  411 RMS= 0.86109E-03 Markov E=    -410.6363418     t=   758270.2
Qu     186758 E=     -407.7237454507 steps=  512 RMS= 0.92627E-03 Markov E=    -410.6363418     t=   758272.0
WARNING - Quench  186759  did not converge
Qu     186759 E=  1455094.6679203010 steps=10000 RMS=  2.2377     Markov E=    -410.6363418     t=   758326.2
Qu     186760 E=     -407.7237707989 steps=  609 RMS= 0.79270E-03 Markov E=    -410.6363418     t=   758328.5
Qu     186761 E=     -410.6363507583 steps=  435 RMS= 0.96636E-03 Markov E=    -410.6363418     t=   758329.9
Qu     186762 E=     -407.7237424858 steps=  357 RMS= 0.95466E-03 Markov E=    -410.6363508     t=   758331.0
Qu     186763 E=     -410.6363495627 steps=  380 RMS= 0.68411E-03 Markov E=    -410.6363508     t=   758332.1
Qu     186764 E=     -399.4829471345 steps=  439 RMS= 0.96722E-03 Markov E=    -410.6363496     t=   758333.5
Qu     186765 E=     -398.8404620441 steps=  611 RMS= 0.83127E-03 Markov E=    -410.6363496     t=   758335.8
Qu     186766 E=     -407.7237462750 steps=  360 RMS= 0.90941E-03 Markov E=    -410.6363496     t=   758336.9
Qu     186767 E=     -410.6363330264 steps=  349 RMS= 0.79452E-03 Markov E=    -410.6363496     t=   758337.9
Qu     186768 E=     -379.1416721881 steps=  484 RMS= 0.81562E-03 Markov E=    -410.6363330     t=   758339.5
Qu     186769 E=     -405.4343154423 steps=  465 RMS= 0.88159E-03 Markov E=    -410.6363330     t=   758341.1
Qu     186770 E=     -380.6729219185 steps=  945 RMS= 0.98788E-03 Markov E=    -410.6363330     t=   758345.0
Qu     186771 E=     -407.7237725020 steps=  526 RMS= 0.88333E-03 Markov E=    -410.6363330     t=   758346.9
Qu     186772 E=     -410.6363010611 steps=  342 RMS= 0.98561E-03 Markov E=    -410.6363330     t=   758347.8
Qu     186773 E=     -406.7728165430 steps=  406 RMS= 0.91309E-03 Markov E=    -410.6363011     t=   758349.1
Qu     186774 E=     -407.7237371422 steps=  484 RMS= 0.97435E-03 Markov E=    -410.6363011     t=   758350.7
Qu     186775 E=     -405.4132124882 steps=  413 RMS= 0.93065E-03 Markov E=    -407.7237371     t=   758352.0
Qu     186776 E=     -409.3367438798 steps=  424 RMS= 0.83932E-03 Markov E=    -407.7237371     t=   758353.3
Qu     186777 E=     -394.0846294879 steps=  804 RMS= 0.58843E-03 Markov E=    -409.3367439     t=   758356.7
Qu     186778 E=     -388.6922516391 steps=  721 RMS= 0.73211E-03 Markov E=    -409.3367439     t=   758359.5
Qu     186779 E=     -406.8588198721 steps=  427 RMS= 0.97620E-03 Markov E=    -409.3367439     t=   758360.9
Qu     186780 E=     -406.8586563808 steps=  346 RMS= 0.98548E-03 Markov E=    -409.3367439     t=   758361.8
Qu     186781 E=     -403.7669220290 steps=  358 RMS= 0.99110E-03 Markov E=    -409.3367439     t=   758362.9
Qu     186782 E=     -409.3367642220 steps=  314 RMS= 0.85982E-03 Markov E=    -409.3367439     t=   758363.7
Qu     186783 E=     -409.3367578324 steps=  310 RMS= 0.83765E-03 Markov E=    -409.3367642     t=   758364.5
Qu     186784 E=     -406.8588211395 steps=  439 RMS= 0.83624E-03 Markov E=    -409.3367578     t=   758365.9
Qu     186785 E=     -399.2209831341 steps=  368 RMS= 0.94014E-03 Markov E=    -409.3367578     t=   758367.0
Qu     186786 E=     -406.8588262343 steps=  476 RMS= 0.82431E-03 Markov E=    -409.3367578     t=   758368.6
Qu     186787 E=     -406.8588112779 steps=  471 RMS= 0.73635E-03 Markov E=    -409.3367578     t=   758370.2
Qu     186788 E=     -406.8588195929 steps=  428 RMS= 0.95628E-03 Markov E=    -406.8588113     t=   758371.5
Qu     186789 E=     -407.1586800242 steps=  415 RMS= 0.88326E-03 Markov E=    -406.8588196     t=   758372.8
Qu     186790 E=     -403.9942784805 steps=  431 RMS= 0.99761E-03 Markov E=    -407.1586800     t=   758374.1
Qu     186791 E=     -401.0372209439 steps=  566 RMS= 0.93101E-03 Markov E=    -403.9942785     t=   758376.2
Qu     186792 E=     -402.1225793374 steps=  701 RMS= 0.88532E-03 Markov E=    -403.9942785     t=   758379.0
Qu     186793 E=     -406.8587655141 steps=  509 RMS= 0.98308E-03 Markov E=    -403.9942785     t=   758380.8
Qu     186794 E=     -406.8588165541 steps=  495 RMS= 0.87768E-03 Markov E=    -406.8587655     t=   758382.4
Qu     186795 E=     -398.4783494080 steps=  705 RMS= 0.95932E-03 Markov E=    -406.8588166     t=   758385.2
Qu     186796 E=     -406.8588201235 steps=  403 RMS= 0.77049E-03 Markov E=    -406.8588166     t=   758386.4
Qu     186797 E=     -407.1587279582 steps=  379 RMS= 0.96583E-03 Markov E=    -406.8588201     t=   758387.5
Qu     186798 E=     -375.3439740636 steps=  671 RMS= 0.92443E-03 Markov E=    -407.1587280     t=   758390.2
Qu     186799 E=     -407.2811189073 steps=  648 RMS= 0.85846E-03 Markov E=    -407.1587280     t=   758392.7
Qu     186800 E=     -399.4667426961 steps=  554 RMS= 0.89270E-03 Markov E=    -407.2811189     t=   758394.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186801  did not converge
Qu     186801 E=   426668.6607779663 steps= 8728 RMS= 0.58526E-02 Markov E=    -407.2811189     t=   758441.4
Qu     186802 E=     -387.0570238946 steps=  655 RMS= 0.93475E-03 Markov E=    -407.2811189     t=   758443.8
Qu     186803 E=     -401.3091795007 steps=  471 RMS= 0.94613E-03 Markov E=    -407.2811189     t=   758445.4
Qu     186804 E=     -404.4081316957 steps=  393 RMS= 0.76544E-03 Markov E=    -407.2811189     t=   758446.6
Qu     186805 E=     -404.9851692365 steps=  358 RMS= 0.99742E-03 Markov E=    -407.2811189     t=   758447.6
Qu     186806 E=     -403.6864155894 steps=  409 RMS= 0.98849E-03 Markov E=    -407.2811189     t=   758448.9
Qu     186807 E=     -405.1545806890 steps=  939 RMS= 0.66196E-03 Markov E=    -407.2811189     t=   758453.0
Qu     186808 E=     -398.7735789396 steps=  374 RMS= 0.91804E-03 Markov E=    -405.1545807     t=   758454.1
Qu     186809 E=     -408.7706532032 steps=  425 RMS= 0.88291E-03 Markov E=    -405.1545807     t=   758455.4
Qu     186810 E=     -409.3367562258 steps=  339 RMS= 0.79454E-03 Markov E=    -408.7706532     t=   758456.4
Qu     186811 E=     -403.3336253791 steps=  509 RMS= 0.92982E-03 Markov E=    -409.3367562     t=   758458.2
Qu     186812 E=     -399.4766236707 steps=  733 RMS= 0.90252E-03 Markov E=    -409.3367562     t=   758461.1
Qu     186813 E=     -401.6300433039 steps=  433 RMS= 0.78496E-03 Markov E=    -409.3367562     t=   758462.5
Qu     186814 E=     -402.7179826261 steps=  531 RMS= 0.95785E-03 Markov E=    -409.3367562     t=   758464.4
Qu     186815 E=     -406.8588141032 steps=  433 RMS= 0.97436E-03 Markov E=    -409.3367562     t=   758465.7
Qu     186816 E=     -402.7179730972 steps=  448 RMS= 0.82956E-03 Markov E=    -409.3367562     t=   758467.1
Qu     186817 E=     -391.4874688288 steps=  809 RMS= 0.78866E-03 Markov E=    -409.3367562     t=   758470.4
WARNING - Quench  186818  did not converge
Qu     186818 E=   969205.9157763689 steps=10000 RMS=  2.8010     Markov E=    -409.3367562     t=   758524.4
Qu     186819 E=     -395.6268419405 steps=  520 RMS= 0.97145E-03 Markov E=    -409.3367562     t=   758526.2
Qu     186820 E=     -406.8587791640 steps=  780 RMS= 0.78646E-03 Markov E=    -409.3367562     t=   758529.4
Qu     186821 E=     -402.7179562920 steps=  456 RMS= 0.75729E-03 Markov E=    -409.3367562     t=   758530.8
Qu     186822 E=     -403.9829475362 steps=  810 RMS= 0.89672E-03 Markov E=    -409.3367562     t=   758534.2
Qu     186823 E=     -397.4977505253 steps=  666 RMS= 0.86897E-03 Markov E=    -409.3367562     t=   758536.8
Qu     186824 E=     -406.8588167014 steps=  452 RMS= 0.95053E-03 Markov E=    -409.3367562     t=   758538.3
Qu     186825 E=     -395.9591363888 steps=  588 RMS= 0.92762E-03 Markov E=    -409.3367562     t=   758540.5
Qu     186826 E=     -406.9231130420 steps=  916 RMS= 0.90678E-03 Markov E=    -409.3367562     t=   758544.5
Qu     186827 E=     -404.6148676522 steps=  696 RMS= 0.96145E-03 Markov E=    -409.3367562     t=   758547.3
Qu     186828 E=     -401.1527834081 steps=  402 RMS= 0.99217E-03 Markov E=    -409.3367562     t=   758548.5
Qu     186829 E=     -409.3367616355 steps=  611 RMS= 0.97641E-03 Markov E=    -409.3367562     t=   758550.8
Qu     186830 E=     -409.3367278263 steps=  420 RMS= 0.99113E-03 Markov E=    -409.3367616     t=   758552.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186831  did not converge
Qu     186831 E=   971344.7575180208 steps= 7208 RMS= 0.22071E-01 Markov E=    -409.3367278     t=   758591.7
Qu     186832 E=     -406.8588268542 steps=  591 RMS= 0.79536E-03 Markov E=    -409.3367278     t=   758593.9
Qu     186833 E=     -408.7706103951 steps=  387 RMS= 0.93610E-03 Markov E=    -409.3367278     t=   758595.0
Qu     186834 E=     3318.2505630439 steps=  705 RMS= 0.85064E-03 Markov E=    -409.3367278     t=   758597.8
WARNING - Quench  186835  did not converge
Qu     186835 E=   971340.1891484354 steps=10000 RMS=  4.9928     Markov E=    -409.3367278     t=   758652.4
Qu     186836 E=     -406.8587668103 steps=  451 RMS= 0.83032E-03 Markov E=    -409.3367278     t=   758653.9
Qu     186837 E=     -404.6148753569 steps=  435 RMS= 0.96299E-03 Markov E=    -409.3367278     t=   758655.2
Qu     186838 E=     -389.4837836901 steps=  769 RMS= 0.68932E-03 Markov E=    -409.3367278     t=   758658.3
Qu     186839 E=     -374.0165156550 steps=  774 RMS= 0.73681E-03 Markov E=    -409.3367278     t=   758661.5
Qu     186840 E=     -406.9018415694 steps=  684 RMS= 0.93513E-03 Markov E=    -409.3367278     t=   758664.2
Qu     186841 E=     -406.8587970236 steps=  405 RMS= 0.90737E-03 Markov E=    -409.3367278     t=   758665.4
Qu     186842 E=     -406.8593664966 steps=  712 RMS= 0.89447E-03 Markov E=    -409.3367278     t=   758668.2
Qu     186843 E=     -406.9010132359 steps=  726 RMS= 0.99447E-03 Markov E=    -409.3367278     t=   758671.1
Qu     186844 E=     -406.8588085735 steps=  718 RMS= 0.98125E-03 Markov E=    -409.3367278     t=   758674.0
Qu     186845 E=     -389.4837913039 steps=  858 RMS= 0.59401E-03 Markov E=    -409.3367278     t=   758677.6
Qu     186846 E=     -402.7178537490 steps=  636 RMS= 0.94250E-03 Markov E=    -409.3367278     t=   758680.0
WARNING - Quench  186847  did not converge
Qu     186847 E=   414166.4635883497 steps=10000 RMS= 0.22371     Markov E=    -409.3367278     t=   758735.0
Qu     186848 E=     -407.4003135423 steps=  521 RMS= 0.92535E-03 Markov E=    -409.3367278     t=   758736.8
Qu     186849 E=     -405.7375841077 steps=  315 RMS= 0.80959E-03 Markov E=    -407.4003135     t=   758737.7
Qu     186850 E=     -396.5128789440 steps=  682 RMS= 0.93067E-03 Markov E=    -407.4003135     t=   758740.3
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     186851 E=     -407.4003362463 steps=  354 RMS= 0.87097E-03 Markov E=    -407.4003135     t=   758741.4
WARNING - Quench  186852  did not converge
Qu     186852 E=  1863766.6944350480 steps=10000 RMS=  2.0190     Markov E=    -407.4003362     t=   758796.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186853  did not converge
Qu     186853 E=   418582.3176049580 steps= 8572 RMS= 0.14661E-01 Markov E=    -407.4003362     t=   758844.3
Qu     186854 E=     -388.0005684570 steps=  550 RMS= 0.94331E-03 Markov E=    -407.4003362     t=   758846.2
Qu     186855 E=     -407.4002567425 steps=  445 RMS= 0.99019E-03 Markov E=    -407.4003362     t=   758847.7
Qu     186856 E=     -405.0412586491 steps=  449 RMS= 0.91000E-03 Markov E=    -407.4002567     t=   758849.1
Qu     186857 E=     -396.2531152294 steps=  633 RMS= 0.75282E-03 Markov E=    -407.4002567     t=   758851.5
Qu     186858 E=     -401.1867331647 steps=  433 RMS= 0.98587E-03 Markov E=    -407.4002567     t=   758852.9
Qu     186859 E=     -396.1071601569 steps=  652 RMS= 0.93059E-03 Markov E=    -407.4002567     t=   758855.5
Qu     186860 E=     -406.2127073864 steps=  435 RMS= 0.92996E-03 Markov E=    -407.4002567     t=   758857.1
Qu     186861 E=     -397.1416422945 steps=  405 RMS= 0.98114E-03 Markov E=    -406.2127074     t=   758858.3
Qu     186862 E=     -406.2127354636 steps=  622 RMS= 0.91572E-03 Markov E=    -406.2127074     t=   758860.7
Qu     186863 E=     2082.7075524775 steps=  409 RMS= 0.90279E-03 Markov E=    -406.2127355     t=   758862.0
Qu     186864 E=     -405.7376090046 steps=  399 RMS= 0.99877E-03 Markov E=    -406.2127355     t=   758863.2
Qu     186865 E=     -402.7200794538 steps=  697 RMS= 0.97945E-03 Markov E=    -405.7376090     t=   758866.0
Qu     186866 E=     -398.4580191364 steps=  441 RMS= 0.74245E-03 Markov E=    -405.7376090     t=   758867.4
Qu     186867 E=     -405.7375924463 steps=  365 RMS= 0.82307E-03 Markov E=    -405.7376090     t=   758868.4
Qu     186868 E=     -398.4633101584 steps=  830 RMS= 0.84940E-03 Markov E=    -405.7375924     t=   758871.9
Qu     186869 E=     -396.1071660599 steps=  840 RMS= 0.73205E-03 Markov E=    -405.7375924     t=   758875.5
Qu     186870 E=     -402.7049446590 steps=  537 RMS= 0.90325E-03 Markov E=    -405.7375924     t=   758877.4
Qu     186871 E=     -396.5645327998 steps=  412 RMS= 0.82011E-03 Markov E=    -405.7375924     t=   758878.6
Qu     186872 E=     -402.7190643278 steps=  360 RMS= 0.95729E-03 Markov E=    -405.7375924     t=   758879.7
Qu     186873 E=     -402.7191047400 steps=  543 RMS= 0.96016E-03 Markov E=    -402.7190643     t=   758881.6
WARNING - Quench  186874  did not converge
Qu     186874 E=  1045311.6955410070 steps=10000 RMS= 0.86560     Markov E=    -402.7191047     t=   758935.5
Qu     186875 E=     -405.1894266362 steps=  579 RMS= 0.94386E-03 Markov E=    -402.7191047     t=   758937.6
Qu     186876 E=     -396.3566381911 steps=  453 RMS= 0.85238E-03 Markov E=    -405.1894266     t=   758939.0
Qu     186877 E=    10033.5220457983 steps= 1117 RMS= 0.96319E-03 Markov E=    -405.1894266     t=   758944.1
Qu     186878 E=     -405.0412867548 steps=  450 RMS= 0.86049E-03 Markov E=    -405.1894266     t=   758945.5
Qu     186879 E=     -389.5647751265 steps=  515 RMS= 0.93678E-03 Markov E=    -405.0412868     t=   758947.3
Qu     186880 E=     -405.0412847887 steps=  538 RMS= 0.90931E-03 Markov E=    -405.0412868     t=   758949.2
Qu     186881 E=     -402.7048979422 steps=  553 RMS= 0.93349E-03 Markov E=    -405.0412848     t=   758951.2
Qu     186882 E=     -400.5186577019 steps=  474 RMS= 0.89059E-03 Markov E=    -402.7048979     t=   758952.8
Qu     186883 E=     -397.2462645121 steps=  657 RMS= 0.84759E-03 Markov E=    -402.7048979     t=   758955.3
Qu     186884 E=     -405.1559995162 steps=  326 RMS= 0.92845E-03 Markov E=    -402.7048979     t=   758956.2
Qu     186885 E=     -405.1560001155 steps=  317 RMS= 0.99721E-03 Markov E=    -405.1559995     t=   758957.1
WARNING - Quench  186886  did not converge
Qu     186886 E=   988834.1936469607 steps=10000 RMS=  3.1007     Markov E=    -405.1560001     t=   759011.9
Qu     186887 E=     -402.7049339903 steps=  436 RMS= 0.96525E-03 Markov E=    -405.1560001     t=   759013.3
Qu     186888 E=     -397.4714879597 steps=  709 RMS= 0.91138E-03 Markov E=    -405.1560001     t=   759016.1
Qu     186889 E=     -398.8532091369 steps=  450 RMS= 0.90197E-03 Markov E=    -405.1560001     t=   759017.5
Qu     186890 E=     -400.1321344781 steps=  486 RMS= 0.90861E-03 Markov E=    -405.1560001     t=   759019.1
Qu     186891 E=     -393.9416026376 steps=  884 RMS= 0.80802E-03 Markov E=    -405.1560001     t=   759022.9
Qu     186892 E=     -378.8063887290 steps=  643 RMS= 0.99139E-03 Markov E=    -405.1560001     t=   759025.4
Qu     186893 E=     -391.3976310901 steps=  623 RMS= 0.99353E-03 Markov E=    -405.1560001     t=   759027.7
Qu     186894 E=     -396.8317792857 steps=  406 RMS= 0.95890E-03 Markov E=    -405.1560001     t=   759029.0
Qu     186895 E=     -402.7049321529 steps=  452 RMS= 0.96813E-03 Markov E=    -405.1560001     t=   759030.5
Qu     186896 E=     -400.1321567466 steps=  750 RMS= 0.64443E-03 Markov E=    -405.1560001     t=   759033.5
Qu     186897 E=     -394.9341826582 steps=  385 RMS= 0.99115E-03 Markov E=    -405.1560001     t=   759034.6
Qu     186898 E=     -402.7049139495 steps=  426 RMS= 0.83494E-03 Markov E=    -405.1560001     t=   759036.0
Qu     186899 E=     -394.5737929972 steps=  579 RMS= 0.86224E-03 Markov E=    -405.1560001     t=   759038.0
Qu     186900 E=     -402.7049464785 steps=  445 RMS= 0.74028E-03 Markov E=    -405.1560001     t=   759039.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     186901 E=     -400.1704330244 steps=  431 RMS= 0.95226E-03 Markov E=    -405.1560001     t=   759040.9
Qu     186902 E=     -405.1559755283 steps=  354 RMS= 0.80253E-03 Markov E=    -405.1560001     t=   759041.9
Qu     186903 E=     -405.1559998837 steps=  315 RMS= 0.81744E-03 Markov E=    -405.1559755     t=   759042.7
Qu     186904 E=     -394.6761607724 steps=  563 RMS= 0.95507E-03 Markov E=    -405.1559999     t=   759044.8
Qu     186905 E=     -400.1321542751 steps=  491 RMS= 0.92608E-03 Markov E=    -405.1559999     t=   759046.4
Qu     186906 E=     -402.8327821908 steps=  450 RMS= 0.89873E-03 Markov E=    -405.1559999     t=   759047.8
Qu     186907 E=     -390.2231783140 steps=  405 RMS= 0.72967E-03 Markov E=    -402.8327822     t=   759049.1
Qu     186908 E=     -404.4202341645 steps=  450 RMS= 0.94058E-03 Markov E=    -402.8327822     t=   759050.5
Qu     186909 E=     -400.8949696560 steps=  384 RMS= 0.94796E-03 Markov E=    -404.4202342     t=   759051.6
Qu     186910 E=     -404.4201273142 steps=  386 RMS= 0.96240E-03 Markov E=    -404.4202342     t=   759052.8
Qu     186911 E=     -404.4201766648 steps=  653 RMS= 0.84446E-03 Markov E=    -404.4201273     t=   759055.4
Qu     186912 E=     -399.0460770349 steps=  793 RMS= 0.62428E-03 Markov E=    -404.4201767     t=   759058.6
Qu     186913 E=     -404.4202349368 steps=  579 RMS= 0.91092E-03 Markov E=    -404.4201767     t=   759060.7
Qu     186914 E=     -395.5399036700 steps=  775 RMS= 0.58080E-03 Markov E=    -404.4202349     t=   759064.0
Qu     186915 E=     -396.3190554833 steps=  474 RMS= 0.95844E-03 Markov E=    -404.4202349     t=   759065.5
Qu     186916 E=     -394.6258719556 steps=  636 RMS= 0.90797E-03 Markov E=    -404.4202349     t=   759068.0
Qu     186917 E=     -404.4202311742 steps=  502 RMS= 0.80018E-03 Markov E=    -404.4202349     t=   759069.7
Qu     186918 E=     -404.4202234411 steps=  544 RMS= 0.93286E-03 Markov E=    -404.4202312     t=   759071.7
Qu     186919 E=     -392.2788836187 steps=  597 RMS= 0.93601E-03 Markov E=    -404.4202234     t=   759073.9
Qu     186920 E=     -404.4526561315 steps=  671 RMS= 0.72432E-03 Markov E=    -404.4202234     t=   759076.5
Qu     186921 E=     -397.5036081058 steps=  434 RMS= 0.98952E-03 Markov E=    -404.4526561     t=   759077.9
Qu     186922 E=     -404.4202265353 steps=  352 RMS= 0.91883E-03 Markov E=    -404.4526561     t=   759078.9
Qu     186923 E=     -404.4534733879 steps=  668 RMS= 0.71497E-03 Markov E=    -404.4202265     t=   759081.6
Qu     186924 E=     -394.6258337913 steps=  616 RMS= 0.98772E-03 Markov E=    -404.4534734     t=   759084.0
Qu     186925 E=     -395.5377528382 steps=  625 RMS= 0.77655E-03 Markov E=    -404.4534734     t=   759086.3
Qu     186926 E=     -404.4201903290 steps=  518 RMS= 0.95965E-03 Markov E=    -404.4534734     t=   759088.1
Qu     186927 E=     -395.5390306219 steps=  514 RMS= 0.97865E-03 Markov E=    -404.4201903     t=   759089.8
Qu     186928 E=     -406.1504486007 steps=  581 RMS= 0.91228E-03 Markov E=    -404.4201903     t=   759092.0
Qu     186929 E=     -400.9202087278 steps=  546 RMS= 0.83675E-03 Markov E=    -406.1504486     t=   759094.0
Qu     186930 E=     -400.9848517206 steps=  577 RMS= 0.81758E-03 Markov E=    -400.9202087     t=   759096.1
Qu     186931 E=     -398.6840335502 steps=  454 RMS= 0.94704E-03 Markov E=    -400.9848517     t=   759097.6
Qu     186932 E=     -398.6840342541 steps=  463 RMS= 0.92828E-03 Markov E=    -398.6840336     t=   759099.2
Qu     186933 E=     -402.8820473127 steps=  680 RMS= 0.96352E-03 Markov E=    -398.6840343     t=   759101.9
Qu     186934 E=     -385.8613838252 steps=  658 RMS= 0.93143E-03 Markov E=    -402.8820473     t=   759104.5
Qu     186935 E=     -397.1807603264 steps=  375 RMS= 0.85336E-03 Markov E=    -402.8820473     t=   759105.6
Qu     186936 E=     -403.0350787323 steps=  609 RMS= 0.79650E-03 Markov E=    -402.8820473     t=   759107.9
Qu     186937 E=     -403.4646126603 steps=  437 RMS= 0.94080E-03 Markov E=    -403.0350787     t=   759109.4
Qu     186938 E=     -403.4647207135 steps=  455 RMS= 0.92272E-03 Markov E=    -403.4646127     t=   759110.8
Qu     186939 E=     -402.7847542222 steps=  771 RMS= 0.63934E-03 Markov E=    -403.4647207     t=   759114.2
Qu     186940 E=     -403.5600664625 steps=  472 RMS= 0.98505E-03 Markov E=    -402.7847542     t=   759115.7
Qu     186941 E=     -397.7115049100 steps=  531 RMS= 0.92308E-03 Markov E=    -403.5600665     t=   759117.7
Qu     186942 E=     -403.5600238394 steps=  448 RMS= 0.80182E-03 Markov E=    -403.5600665     t=   759119.1
Qu     186943 E=     -403.5600485790 steps=  380 RMS= 0.91449E-03 Markov E=    -403.5600238     t=   759120.3
Qu     186944 E=     -403.5600919760 steps=  438 RMS= 0.70162E-03 Markov E=    -403.5600486     t=   759121.7
Qu     186945 E=     -403.4647235991 steps=  434 RMS= 0.99046E-03 Markov E=    -403.5600920     t=   759123.1
Qu     186946 E=     -402.7847360968 steps=  628 RMS= 0.76435E-03 Markov E=    -403.4647236     t=   759125.5
Qu     186947 E=     -398.9111299205 steps=  609 RMS= 0.79295E-03 Markov E=    -402.7847361     t=   759127.8
Qu     186948 E=     -403.5600598384 steps=  557 RMS= 0.96154E-03 Markov E=    -402.7847361     t=   759129.9
Qu     186949 E=     -403.5600753485 steps=  350 RMS= 0.77380E-03 Markov E=    -403.5600598     t=   759130.9
Qu     186950 E=     -403.5600768374 steps=  390 RMS= 0.66086E-03 Markov E=    -403.5600753     t=   759132.1
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     186951 E=     -389.2521094709 steps=  593 RMS= 0.95331E-03 Markov E=    -403.5600768     t=   759134.3
Qu     186952 E=     -398.6688248858 steps=  444 RMS= 0.84357E-03 Markov E=    -403.5600768     t=   759135.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186953  did not converge
Qu     186953 E=   943186.8770719136 steps= 9022 RMS= 0.32237E-01 Markov E=    -403.5600768     t=   759187.4
Qu     186954 E=     -402.7847221485 steps=  361 RMS= 0.97387E-03 Markov E=    -403.5600768     t=   759188.4
Qu     186955 E=     -398.9111313773 steps=  473 RMS= 0.93877E-03 Markov E=    -403.5600768     t=   759190.0
Qu     186956 E=     -402.7847357879 steps=  449 RMS= 0.92806E-03 Markov E=    -403.5600768     t=   759191.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186957  did not converge
Qu     186957 E=   405172.2212784879 steps= 8349 RMS= 0.84974E-02 Markov E=    -402.7847358     t=   759239.4
Qu     186958 E=     -403.5600632487 steps=  480 RMS= 0.95166E-03 Markov E=    -402.7847358     t=   759241.1
Qu     186959 E=     -389.0533082647 steps=  728 RMS= 0.82729E-03 Markov E=    -403.5600632     t=   759244.0
Qu     186960 E=     -403.5600923568 steps=  652 RMS= 0.87173E-03 Markov E=    -403.5600632     t=   759246.6
Qu     186961 E=     -403.5600930336 steps=  491 RMS= 0.92659E-03 Markov E=    -403.5600924     t=   759248.3
Qu     186962 E=     -391.8958903162 steps=  559 RMS= 0.92246E-03 Markov E=    -403.5600930     t=   759250.3
Qu     186963 E=     -402.7847456905 steps=  342 RMS= 0.87112E-03 Markov E=    -403.5600930     t=   759251.3
Qu     186964 E=     -401.9772461771 steps=  733 RMS= 0.90000E-03 Markov E=    -403.5600930     t=   759254.4
Qu     186965 E=     -401.9772628460 steps=  434 RMS= 0.79798E-03 Markov E=    -401.9772462     t=   759255.8
Qu     186966 E=     -395.3777726757 steps=  730 RMS= 0.71888E-03 Markov E=    -401.9772628     t=   759258.8
Qu     186967 E=     -400.7826511280 steps=  689 RMS= 0.62546E-03 Markov E=    -401.9772628     t=   759261.6
Qu     186968 E=     -403.4520343459 steps=  433 RMS= 0.70428E-03 Markov E=    -401.9772628     t=   759263.0
Qu     186969 E=     -405.3552196331 steps=  466 RMS= 0.97694E-03 Markov E=    -403.4520343     t=   759264.5
Qu     186970 E=     -405.3552219567 steps=  632 RMS= 0.97311E-03 Markov E=    -405.3552196     t=   759267.0
Qu     186971 E=     -405.3552281151 steps=  491 RMS= 0.85994E-03 Markov E=    -405.3552220     t=   759268.7
Qu     186972 E=     -405.3713451568 steps=  595 RMS= 0.82534E-03 Markov E=    -405.3552281     t=   759271.0
Qu     186973 E=     -405.2229962305 steps=  537 RMS= 0.83217E-03 Markov E=    -405.3713452     t=   759272.9
Qu     186974 E=     -405.2230090515 steps=  409 RMS= 0.61234E-03 Markov E=    -405.2229962     t=   759274.2
Qu     186975 E=     -383.5087663460 steps= 1010 RMS= 0.51526E-03 Markov E=    -405.2230091     t=   759278.6
Qu     186976 E=     -405.2229959559 steps=  386 RMS= 0.92703E-03 Markov E=    -405.2230091     t=   759279.8
Qu     186977 E=     -401.6209572991 steps=  412 RMS= 0.98840E-03 Markov E=    -405.2229960     t=   759281.1
Qu     186978 E=     -400.1922149733 steps=  427 RMS= 0.69394E-03 Markov E=    -405.2229960     t=   759282.4
Qu     186979 E=     -383.5133848417 steps= 1075 RMS= 0.51071E-03 Markov E=    -405.2229960     t=   759287.3
Qu     186980 E=     -404.9924160788 steps=  431 RMS= 0.95895E-03 Markov E=    -405.2229960     t=   759288.7
Qu     186981 E=     -398.2630071240 steps=  764 RMS= 0.97235E-03 Markov E=    -404.9924161     t=   759291.9
Qu     186982 E=     -384.9860645135 steps=  494 RMS= 0.96160E-03 Markov E=    -404.9924161     t=   759293.6
Qu     186983 E=     -404.9924185804 steps=  407 RMS= 0.88612E-03 Markov E=    -404.9924161     t=   759294.9
Qu     186984 E=     -405.2229962024 steps=  372 RMS= 0.90467E-03 Markov E=    -404.9924186     t=   759296.0
Qu     186985 E=     -399.8191031244 steps=  483 RMS= 0.85704E-03 Markov E=    -405.2229962     t=   759297.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  186986  did not converge
Qu     186986 E=   969213.9964005559 steps= 9196 RMS= 0.27942E-01 Markov E=    -405.2229962     t=   759349.8
Qu     186987 E=     -381.6720874177 steps=  515 RMS= 0.88052E-03 Markov E=    -405.2229962     t=   759351.6
Qu     186988 E=     -401.8164458137 steps=  433 RMS= 0.90567E-03 Markov E=    -405.2229962     t=   759353.0
Qu     186989 E=     -401.6209909348 steps=  376 RMS= 0.99630E-03 Markov E=    -405.2229962     t=   759354.1
Qu     186990 E=     3321.1266260725 steps=  691 RMS= 0.89737E-03 Markov E=    -405.2229962     t=   759356.9
Qu     186991 E=     -397.7458353644 steps=  598 RMS= 0.95603E-03 Markov E=    -405.2229962     t=   759359.2
Qu     186992 E=     -400.7027988025 steps=  770 RMS= 0.93437E-03 Markov E=    -405.2229962     t=   759362.5
Qu     186993 E=     -392.0067019897 steps=  789 RMS= 0.83916E-03 Markov E=    -405.2229962     t=   759365.9
Qu     186994 E=     -391.2564395919 steps=  429 RMS= 0.92891E-03 Markov E=    -405.2229962     t=   759367.2
Qu     186995 E=     -393.2406098551 steps=  438 RMS= 0.97015E-03 Markov E=    -405.2229962     t=   759368.6
Qu     186996 E=     -401.8165107742 steps=  628 RMS= 0.93741E-03 Markov E=    -405.2229962     t=   759371.1
Qu     186997 E=     -391.8231050448 steps=  513 RMS= 0.88761E-03 Markov E=    -405.2229962     t=   759372.8
Qu     186998 E=     -386.0719841193 steps=  887 RMS= 0.87208E-03 Markov E=    -405.2229962     t=   759376.6
Qu     186999 E=     -402.8442127878 steps=  511 RMS= 0.92965E-03 Markov E=    -405.2229962     t=   759378.4
Qu     187000 E=     -401.8165067921 steps=  392 RMS= 0.88291E-03 Markov E=    -405.2229962     t=   759379.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     187001 E=     -383.0179565078 steps= 1144 RMS= 0.98297E-03 Markov E=    -405.2229962     t=   759384.8
Qu     187002 E=     -401.6209900984 steps=  708 RMS= 0.90863E-03 Markov E=    -405.2229962     t=   759387.7
Qu     187003 E=     -401.6209840297 steps=  411 RMS= 0.94692E-03 Markov E=    -405.2229962     t=   759389.0
Qu     187004 E=     -399.8138382881 steps=  436 RMS= 0.96815E-03 Markov E=    -401.6209840     t=   759390.4
Qu     187005 E=     -387.3771836988 steps=  675 RMS= 0.80630E-03 Markov E=    -401.6209840     t=   759393.1
Qu     187006 E=     -395.5803705470 steps=  502 RMS= 0.92222E-03 Markov E=    -401.6209840     t=   759394.8
Qu     187007 E=     -391.6592783822 steps=  934 RMS= 0.91102E-03 Markov E=    -401.6209840     t=   759398.8
Qu     187008 E=     -398.3515566976 steps=  501 RMS= 0.76064E-03 Markov E=    -401.6209840     t=   759400.6
Qu     187009 E=     -396.5467437626 steps=  759 RMS= 0.75051E-03 Markov E=    -401.6209840     t=   759403.7
Qu     187010 E=     -401.8164951163 steps=  572 RMS= 0.94083E-03 Markov E=    -401.6209840     t=   759405.9
Qu     187011 E=     -401.9255567761 steps=  762 RMS= 0.52226E-03 Markov E=    -401.8164951     t=   759409.1
Qu     187012 E=     -397.0165931595 steps=  513 RMS= 0.77601E-03 Markov E=    -401.9255568     t=   759410.9
WARNING - Quench  187013  did not converge
Qu     187013 E=  1019781.4121142010 steps=10000 RMS=  1.0117     Markov E=    -401.9255568     t=   759468.2
Qu     187014 E=     -397.7458239016 steps=  630 RMS= 0.99396E-03 Markov E=    -401.9255568     t=   759470.7
Qu     187015 E=     -401.8164867727 steps=  618 RMS= 0.80871E-03 Markov E=    -397.7458239     t=   759473.0
Qu     187016 E=     -401.8165121376 steps=  557 RMS= 0.87488E-03 Markov E=    -401.8164868     t=   759475.0
Qu     187017 E=     -401.2835644558 steps=  483 RMS= 0.75422E-03 Markov E=    -401.8165121     t=   759476.6
Qu     187018 E=     -387.6347860265 steps=  498 RMS= 0.94291E-03 Markov E=    -401.2835645     t=   759478.3
Qu     187019 E=     -401.2835063308 steps=  533 RMS= 0.92249E-03 Markov E=    -401.2835645     t=   759480.2
Qu     187020 E=     -398.1392232228 steps=  738 RMS= 0.97345E-03 Markov E=    -401.2835063     t=   759483.2
Qu     187021 E=     -401.2848950565 steps=  668 RMS= 0.82601E-03 Markov E=    -401.2835063     t=   759485.8
Qu     187022 E=     -401.2835499175 steps=  594 RMS= 0.96648E-03 Markov E=    -401.2848951     t=   759488.0
Qu     187023 E=     -401.2835522131 steps=  536 RMS= 0.96513E-03 Markov E=    -401.2835499     t=   759490.0
Qu     187024 E=     -398.5736025842 steps=  818 RMS= 0.68398E-03 Markov E=    -401.2835522     t=   759493.3
Qu     187025 E=     -397.3992502904 steps=  388 RMS= 0.96898E-03 Markov E=    -401.2835522     t=   759494.4
Qu     187026 E=     -392.8695422429 steps=  557 RMS= 0.90811E-03 Markov E=    -401.2835522     t=   759496.4
Qu     187027 E=     -397.8351429864 steps=  438 RMS= 0.98773E-03 Markov E=    -401.2835522     t=   759497.8
Qu     187028 E=     -400.9921559866 steps=  378 RMS= 0.95263E-03 Markov E=    -401.2835522     t=   759498.9
Qu     187029 E=     -401.2861824022 steps=  614 RMS= 0.64532E-03 Markov E=    -400.9921560     t=   759501.2
Qu     187030 E=     -405.3603074086 steps=  665 RMS= 0.82460E-03 Markov E=    -401.2861824     t=   759503.9
Qu     187031 E=     -393.9396735434 steps=  436 RMS= 0.97097E-03 Markov E=    -405.3603074     t=   759505.3
Qu     187032 E=     -401.3117084525 steps=  706 RMS= 0.87381E-03 Markov E=    -405.3603074     t=   759508.1
Qu     187033 E=     -397.6707494947 steps=  404 RMS= 0.98060E-03 Markov E=    -405.3603074     t=   759509.4
Qu     187034 E=     -405.3603193851 steps=  390 RMS= 0.92498E-03 Markov E=    -405.3603074     t=   759510.6
Qu     187035 E=     -399.1200237057 steps=  963 RMS= 0.72396E-03 Markov E=    -405.3603194     t=   759514.7
Qu     187036 E=     -397.1603826619 steps=  665 RMS= 0.82529E-03 Markov E=    -405.3603194     t=   759517.3
Qu     187037 E=     -395.2127244925 steps=  679 RMS= 0.85070E-03 Markov E=    -405.3603194     t=   759520.0
Qu     187038 E=     -403.0674154835 steps=  862 RMS= 0.72163E-03 Markov E=    -405.3603194     t=   759523.6
Qu     187039 E=     -395.9167938716 steps=  465 RMS= 0.87091E-03 Markov E=    -405.3603194     t=   759525.1
Qu     187040 E=     -401.3117656980 steps=  413 RMS= 0.75121E-03 Markov E=    -405.3603194     t=   759526.4
Qu     187041 E=     -401.3117833799 steps=  468 RMS= 0.69328E-03 Markov E=    -405.3603194     t=   759527.9
Qu     187042 E=     -405.3603174016 steps=  398 RMS= 0.88361E-03 Markov E=    -405.3603194     t=   759529.1
Qu     187043 E=     -401.3194379939 steps=  615 RMS= 0.81751E-03 Markov E=    -405.3603174     t=   759531.4
Qu     187044 E=     -405.3603285794 steps=  554 RMS= 0.97042E-03 Markov E=    -405.3603174     t=   759533.4
Qu     187045 E=     -386.1068356395 steps=  686 RMS= 0.83246E-03 Markov E=    -405.3603286     t=   759536.0
Qu     187046 E=     -389.8894559263 steps=  786 RMS= 0.54663E-03 Markov E=    -405.3603286     t=   759539.2
Qu     187047 E=     -405.3603225481 steps=  348 RMS= 0.82230E-03 Markov E=    -405.3603286     t=   759540.2
Qu     187048 E=     -387.9324751613 steps=  732 RMS= 0.99682E-03 Markov E=    -405.3603225     t=   759543.1
Qu     187049 E=     -387.3820163613 steps=  452 RMS= 0.96975E-03 Markov E=    -405.3603225     t=   759544.5
Qu     187050 E=     -400.0930537205 steps=  573 RMS= 0.94568E-03 Markov E=    -405.3603225     t=   759546.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     187051 E=     -397.7752581449 steps=  668 RMS= 0.73889E-03 Markov E=    -405.3603225     t=   759549.1
Qu     187052 E=     -397.6730587218 steps=  779 RMS= 0.88615E-03 Markov E=    -405.3603225     t=   759552.3
Qu     187053 E=     -396.6517172466 steps=  603 RMS= 0.77691E-03 Markov E=    -405.3603225     t=   759554.5
Qu     187054 E=     -388.5207390267 steps=  652 RMS= 0.88514E-03 Markov E=    -405.3603225     t=   759557.0
Qu     187055 E=     -401.3297532437 steps=  603 RMS= 0.91587E-03 Markov E=    -405.3603225     t=   759559.2
Qu     187056 E=     -397.5651674671 steps=  718 RMS= 0.96137E-03 Markov E=    -405.3603225     t=   759562.1
Qu     187057 E=     -405.3602912494 steps=  360 RMS= 0.97500E-03 Markov E=    -405.3603225     t=   759563.1
Qu     187058 E=     -401.3117637507 steps=  433 RMS= 0.95386E-03 Markov E=    -405.3602912     t=   759564.5
Qu     187059 E=     -397.5651284145 steps=  640 RMS= 0.91301E-03 Markov E=    -401.3117638     t=   759566.9
Qu     187060 E=     -386.3070560929 steps=  743 RMS= 0.90080E-03 Markov E=    -401.3117638     t=   759569.9
Qu     187061 E=     -401.1967989421 steps=  392 RMS= 0.96792E-03 Markov E=    -401.3117638     t=   759571.1
Qu     187062 E=     -401.1968252619 steps=  382 RMS= 0.88255E-03 Markov E=    -401.1967989     t=   759572.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187063  did not converge
Qu     187063 E=   418579.9742819363 steps= 4546 RMS= 0.47678E-02 Markov E=    -401.1968253     t=   759596.7
Qu     187064 E=     -397.6415561981 steps=  418 RMS= 0.93093E-03 Markov E=    -401.1968253     t=   759598.0
Qu     187065 E=     -398.7210974694 steps=  351 RMS= 0.80920E-03 Markov E=    -401.1968253     t=   759598.9
Qu     187066 E=     -396.6517402516 steps=  668 RMS= 0.90879E-03 Markov E=    -398.7210975     t=   759601.6
Qu     187067 E=     -399.9686696142 steps=  508 RMS= 0.94073E-03 Markov E=    -398.7210975     t=   759603.3
Qu     187068 E=     -399.9686797623 steps=  358 RMS= 0.87713E-03 Markov E=    -399.9686696     t=   759604.3
Qu     187069 E=     -397.0262139184 steps=  364 RMS= 0.81277E-03 Markov E=    -399.9686798     t=   759605.3
Qu     187070 E=     -399.9686698085 steps=  307 RMS= 0.98917E-03 Markov E=    -399.9686798     t=   759606.2
Qu     187071 E=     -399.7702536433 steps=  432 RMS= 0.96658E-03 Markov E=    -399.9686698     t=   759607.5
WARNING - Quench  187072  did not converge
Qu     187072 E=  1555053.1468866560 steps=10000 RMS=  1.6192     Markov E=    -399.7702536     t=   759662.2
Qu     187073 E=     -386.6726149421 steps=  641 RMS= 0.97576E-03 Markov E=    -399.7702536     t=   759664.6
Qu     187074 E=     -396.0088450028 steps=  701 RMS= 0.91624E-03 Markov E=    -399.7702536     t=   759667.5
Qu     187075 E=     -400.0581929422 steps=  519 RMS= 0.93309E-03 Markov E=    -399.7702536     t=   759669.2
Qu     187076 E=     -396.1929216859 steps=  779 RMS= 0.85987E-03 Markov E=    -400.0581929     t=   759672.4
Qu     187077 E=     -392.4733141288 steps=  467 RMS= 0.91682E-03 Markov E=    -396.1929217     t=   759673.9
Qu     187078 E=     -403.2200530814 steps=  649 RMS= 0.86871E-03 Markov E=    -396.1929217     t=   759676.4
Qu     187079 E=     -394.4959202759 steps=  663 RMS= 0.89297E-03 Markov E=    -403.2200531     t=   759679.0
Qu     187080 E=     -408.4255609911 steps=  529 RMS= 0.98633E-03 Markov E=    -403.2200531     t=   759680.8
Qu     187081 E=     -406.3501233774 steps=  391 RMS= 0.98896E-03 Markov E=    -408.4255610     t=   759682.0
Qu     187082 E=     -405.8684986515 steps=  319 RMS= 0.87555E-03 Markov E=    -408.4255610     t=   759682.8
Qu     187083 E=     -405.6393456699 steps=  369 RMS= 0.91887E-03 Markov E=    -408.4255610     t=   759683.9
Qu     187084 E=     -407.2624247235 steps=  527 RMS= 0.99688E-03 Markov E=    -408.4255610     t=   759685.8
Qu     187085 E=     -400.0387622879 steps=  437 RMS= 0.93882E-03 Markov E=    -407.2624247     t=   759687.1
Qu     187086 E=     -407.2623777887 steps=  355 RMS= 0.92875E-03 Markov E=    -407.2624247     t=   759688.1
Qu     187087 E=     -403.2200573476 steps=  405 RMS= 0.98673E-03 Markov E=    -407.2623778     t=   759689.3
Qu     187088 E=     -407.2623990451 steps=  572 RMS= 0.93447E-03 Markov E=    -407.2623778     t=   759691.4
Qu     187089 E=     -400.0722680564 steps=  534 RMS= 0.86402E-03 Markov E=    -407.2623990     t=   759693.3
Qu     187090 E=     -403.2200692874 steps=  409 RMS= 0.65857E-03 Markov E=    -407.2623990     t=   759694.5
Qu     187091 E=     -387.8190291859 steps=  630 RMS= 0.98503E-03 Markov E=    -407.2623990     t=   759697.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187092  did not converge
Qu     187092 E=  1555050.9506209520 steps= 8565 RMS= 0.18316     Markov E=    -407.2623990     t=   759743.5
WARNING - Quench  187093  did not converge
Qu     187093 E=  1863772.5274564370 steps=10000 RMS=  1.8533     Markov E=    -407.2623990     t=   759797.1
Qu     187094 E=     -408.4255451464 steps=  449 RMS= 0.82867E-03 Markov E=    -407.2623990     t=   759798.5
Qu     187095 E=     -390.4430065635 steps=  482 RMS= 0.94593E-03 Markov E=    -408.4255451     t=   759800.1
Qu     187096 E=     -407.7217143744 steps=  393 RMS= 0.96119E-03 Markov E=    -408.4255451     t=   759801.3
Qu     187097 E=     -407.8746058501 steps=  388 RMS= 0.88702E-03 Markov E=    -407.7217144     t=   759802.4
Qu     187098 E=     -399.1868904400 steps=  561 RMS= 0.82849E-03 Markov E=    -407.8746059     t=   759804.4
Qu     187099 E=     -400.5544529080 steps=  794 RMS= 0.86737E-03 Markov E=    -407.8746059     t=   759807.6
Qu     187100 E=     -387.4295128782 steps=  778 RMS= 0.83378E-03 Markov E=    -407.8746059     t=   759810.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     187101 E=     -407.8746140836 steps=  345 RMS= 0.85165E-03 Markov E=    -407.8746059     t=   759811.8
Qu     187102 E=     -402.7635643865 steps=  475 RMS= 0.97615E-03 Markov E=    -407.8746141     t=   759813.3
Qu     187103 E=     -400.5540922552 steps=  632 RMS= 0.96087E-03 Markov E=    -407.8746141     t=   759815.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187104  did not converge
Qu     187104 E=     -404.7063126700 steps=  991 RMS= 0.64986E-01 Markov E=    -407.8746141     t=   759820.1
Qu     187105 E=     -391.4335609252 steps=  643 RMS= 0.99342E-03 Markov E=    -407.8746141     t=   759822.6
Qu     187106 E=   148525.9608595472 steps= 5264 RMS= 0.97088E-03 Markov E=    -407.8746141     t=   759850.2
Qu     187107 E=     -402.1122468927 steps=  572 RMS= 0.90065E-03 Markov E=    -407.8746141     t=   759852.3
Qu     187108 E=     -398.9741912698 steps=  696 RMS= 0.77999E-03 Markov E=    -407.8746141     t=   759855.0
Qu     187109 E=     -399.9536705442 steps=  942 RMS= 0.93736E-03 Markov E=    -407.8746141     t=   759859.0
Qu     187110 E=     -407.8746252044 steps=  361 RMS= 0.88771E-03 Markov E=    -407.8746141     t=   759860.0
Qu     187111 E=     -373.9414630533 steps=  636 RMS= 0.96288E-03 Markov E=    -407.8746252     t=   759862.5
Qu     187112 E=     -404.1191480180 steps=  668 RMS= 0.61930E-03 Markov E=    -407.8746252     t=   759865.1
Qu     187113 E=     -406.0200048710 steps=  971 RMS= 0.89549E-03 Markov E=    -407.8746252     t=   759869.3
Qu     187114 E=     -402.1122553493 steps=  492 RMS= 0.90115E-03 Markov E=    -407.8746252     t=   759871.0
Qu     187115 E=     -400.5588745074 steps=  849 RMS= 0.99569E-03 Markov E=    -407.8746252     t=   759874.5
Qu     187116 E=     -402.0423526602 steps=  799 RMS= 0.79192E-03 Markov E=    -407.8746252     t=   759877.8
Qu     187117 E=     -404.1191391880 steps=  412 RMS= 0.80228E-03 Markov E=    -407.8746252     t=   759879.1
Qu     187118 E=     -407.8746213613 steps=  337 RMS= 0.82074E-03 Markov E=    -407.8746252     t=   759880.0
Qu     187119 E=     -404.1191429876 steps=  424 RMS= 0.81177E-03 Markov E=    -407.8746214     t=   759881.3
Qu     187120 E=     -407.8746075564 steps=  337 RMS= 0.85041E-03 Markov E=    -407.8746214     t=   759882.3
Qu     187121 E=     -404.1659679672 steps=  810 RMS= 0.98210E-03 Markov E=    -407.8746076     t=   759885.6
Qu     187122 E=     -399.0729785634 steps=  430 RMS= 0.93584E-03 Markov E=    -404.1659680     t=   759887.0
Qu     187123 E=     -391.3479046366 steps=  777 RMS= 0.76544E-03 Markov E=    -404.1659680     t=   759890.2
Qu     187124 E=     -404.1666755088 steps=  624 RMS= 0.84655E-03 Markov E=    -404.1659680     t=   759892.5
Qu     187125 E=     -399.0729772286 steps=  496 RMS= 0.95973E-03 Markov E=    -404.1666755     t=   759894.2
Qu     187126 E=     -404.1659575307 steps=  475 RMS= 0.99484E-03 Markov E=    -404.1666755     t=   759895.8
Qu     187127 E=     -404.1658895939 steps=  352 RMS= 0.97000E-03 Markov E=    -404.1659575     t=   759896.8
Qu     187128 E=     -404.1659511410 steps=  414 RMS= 0.99169E-03 Markov E=    -404.1658896     t=   759898.3
Qu     187129 E=     -404.1658759087 steps=  381 RMS= 0.78821E-03 Markov E=    -404.1659511     t=   759899.5
Qu     187130 E=     -407.7935977211 steps=  706 RMS= 0.97039E-03 Markov E=    -404.1658759     t=   759902.3
Qu     187131 E=     -401.9444956662 steps=  348 RMS= 0.89811E-03 Markov E=    -407.7935977     t=   759903.3
Qu     187132 E=     -404.1659870114 steps=  653 RMS= 0.94889E-03 Markov E=    -407.7935977     t=   759905.8
Qu     187133 E=     -407.7935307818 steps=  379 RMS= 0.96002E-03 Markov E=    -407.7935977     t=   759906.9
Qu     187134 E=     -407.7209754163 steps=  396 RMS= 0.81888E-03 Markov E=    -407.7935308     t=   759908.1
Qu     187135 E=     -402.9027202225 steps=  474 RMS= 0.76008E-03 Markov E=    -407.7209754     t=   759909.7
Qu     187136 E=     -399.7972522157 steps=  684 RMS= 0.98336E-03 Markov E=    -407.7209754     t=   759912.3
Qu     187137 E=     -383.1384454501 steps=  654 RMS= 0.74473E-03 Markov E=    -407.7209754     t=   759914.8
Qu     187138 E=     -405.1875822048 steps=  551 RMS= 0.97342E-03 Markov E=    -407.7209754     t=   759916.8
Qu     187139 E=     -405.1875855173 steps=  433 RMS= 0.92757E-03 Markov E=    -407.7209754     t=   759918.1
Qu     187140 E=     -403.5064856043 steps=  412 RMS= 0.88462E-03 Markov E=    -407.7209754     t=   759919.4
Qu     187141 E=     -409.6173016180 steps=  348 RMS= 0.86266E-03 Markov E=    -407.7209754     t=   759920.4
Qu     187142 E=     -409.6333807063 steps=  734 RMS= 0.88230E-03 Markov E=    -409.6173016     t=   759923.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187143  did not converge
Qu     187143 E=     -395.6672704992 steps=  990 RMS=  3.0808     Markov E=    -409.6333807     t=   759927.5
Qu     187144 E=     -397.0997055612 steps=  425 RMS= 0.85779E-03 Markov E=    -409.6333807     t=   759928.8
Qu     187145 E=     -388.7286025703 steps=  484 RMS= 0.78662E-03 Markov E=    -409.6333807     t=   759930.4
Qu     187146 E=     -376.1021125292 steps=  887 RMS= 0.99349E-03 Markov E=    -409.6333807     t=   759934.2
Qu     187147 E=     -402.8036866979 steps=  511 RMS= 0.85359E-03 Markov E=    -409.6333807     t=   759935.9
Qu     187148 E=     -403.5064606685 steps=  737 RMS= 0.94361E-03 Markov E=    -409.6333807     t=   759938.9
Qu     187149 E=     -382.2760617015 steps=  530 RMS= 0.99403E-03 Markov E=    -409.6333807     t=   759940.8
Qu     187150 E=     -409.6172951958 steps=  364 RMS= 0.92036E-03 Markov E=    -409.6333807     t=   759941.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187151  did not converge
Qu     187151 E=  1011029.8832403810 steps= 6154 RMS= 0.41879E-01 Markov E=    -409.6172952     t=   759975.9
Qu     187152 E=     -392.8774529793 steps=  685 RMS= 0.89266E-03 Markov E=    -409.6172952     t=   759978.6
Qu     187153 E=     -399.7010867222 steps=  436 RMS= 0.84672E-03 Markov E=    -409.6172952     t=   759979.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187154  did not converge
Qu     187154 E=   426668.3450584343 steps= 7927 RMS= 0.75088E-02 Markov E=    -409.6172952     t=   760022.4
Qu     187155 E=     -404.5046958402 steps=  440 RMS= 0.97955E-03 Markov E=    -409.6172952     t=   760023.8
Qu     187156 E=     -409.6173033855 steps=  344 RMS= 0.95149E-03 Markov E=    -409.6172952     t=   760024.8
Qu     187157 E=     -409.6172954792 steps=  436 RMS= 0.80105E-03 Markov E=    -409.6173034     t=   760026.1
Qu     187158 E=     -399.4654417446 steps=  528 RMS= 0.94286E-03 Markov E=    -409.6172955     t=   760028.0
Qu     187159 E=     -409.6173031811 steps=  526 RMS= 0.94625E-03 Markov E=    -409.6172955     t=   760029.8
Qu     187160 E=     -392.2574414357 steps=  658 RMS= 0.97658E-03 Markov E=    -409.6173032     t=   760032.3
Qu     187161 E=     -399.7010697562 steps=  540 RMS= 0.99904E-03 Markov E=    -409.6173032     t=   760034.2
Qu     187162 E=     -407.3626433434 steps=  642 RMS= 0.98601E-03 Markov E=    -409.6173032     t=   760036.7
Qu     187163 E=     -395.7566538222 steps=  928 RMS= 0.96462E-03 Markov E=    -409.6173032     t=   760040.6
Qu     187164 E=     -403.5064628361 steps=  604 RMS= 0.97368E-03 Markov E=    -409.6173032     t=   760042.8
Qu     187165 E=     -409.6173011545 steps=  423 RMS= 0.96642E-03 Markov E=    -409.6173032     t=   760044.1
Qu     187166 E=     -401.3946790111 steps=  773 RMS= 0.79255E-03 Markov E=    -409.6173012     t=   760047.2
Qu     187167 E=     -409.6172949196 steps=  340 RMS= 0.96663E-03 Markov E=    -409.6173012     t=   760048.2
Qu     187168 E=     -409.6173012274 steps=  391 RMS= 0.73502E-03 Markov E=    -409.6172949     t=   760049.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187169  did not converge
Qu     187169 E=  1455090.5861261010 steps= 8877 RMS= 0.59396E-01 Markov E=    -409.6173012     t=   760099.1
Qu     187170 E=     -405.4126261938 steps=  387 RMS= 0.85058E-03 Markov E=    -409.6173012     t=   760100.2
Qu     187171 E=   147518.4296513672 steps= 4477 RMS= 0.96132E-03 Markov E=    -409.6173012     t=   760124.3
Qu     187172 E=     -407.2431529375 steps=  595 RMS= 0.91186E-03 Markov E=    -409.6173012     t=   760126.6
Qu     187173 E=     -407.0660242265 steps=  552 RMS= 0.91039E-03 Markov E=    -409.6173012     t=   760128.5
Qu     187174 E=     -409.6173008314 steps=  347 RMS= 0.96987E-03 Markov E=    -409.6173012     t=   760129.5
Qu     187175 E=     -393.2673211029 steps=  423 RMS= 0.89583E-03 Markov E=    -409.6173008     t=   760130.8
Qu     187176 E=     -409.6173057515 steps=  502 RMS= 0.78187E-03 Markov E=    -409.6173008     t=   760132.5
Qu     187177 E=     -402.8039069438 steps=  364 RMS= 0.98944E-03 Markov E=    -409.6173058     t=   760133.5
Qu     187178 E=     -409.6172895745 steps=  349 RMS= 0.94721E-03 Markov E=    -409.6173058     t=   760134.5
Qu     187179 E=     -409.5528452366 steps=  567 RMS= 0.92205E-03 Markov E=    -409.6172896     t=   760136.6
Qu     187180 E=     -402.9582570681 steps=  855 RMS= 0.72344E-03 Markov E=    -409.5528452     t=   760140.0
Qu     187181 E=     -388.3238675727 steps= 1075 RMS= 0.87146E-03 Markov E=    -409.5528452     t=   760144.7
Qu     187182 E=     -404.0795252679 steps=  510 RMS= 0.92221E-03 Markov E=    -409.5528452     t=   760146.5
Qu     187183 E=     -409.6172919121 steps=  305 RMS= 0.99151E-03 Markov E=    -409.5528452     t=   760147.3
Qu     187184 E=     -394.4720078429 steps=  811 RMS= 0.98199E-03 Markov E=    -409.6172919     t=   760150.7
Qu     187185 E=     -397.5190972836 steps=  433 RMS= 0.81104E-03 Markov E=    -409.6172919     t=   760152.0
Qu     187186 E=     -404.2733187675 steps=  569 RMS= 0.90125E-03 Markov E=    -409.6172919     t=   760154.2
Qu     187187 E=     -400.3192404403 steps=  413 RMS= 0.79876E-03 Markov E=    -409.6172919     t=   760155.4
Qu     187188 E=     -402.4118523327 steps=  390 RMS= 0.70310E-03 Markov E=    -409.6172919     t=   760156.6
Qu     187189 E=     -403.5064493876 steps=  438 RMS= 0.93106E-03 Markov E=    -409.6172919     t=   760158.0
Qu     187190 E=     -403.5064611755 steps=  614 RMS= 0.98001E-03 Markov E=    -409.6172919     t=   760160.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187191  did not converge
Qu     187191 E=   426673.3526195477 steps= 5330 RMS= 0.30625E-02 Markov E=    -409.6172919     t=   760188.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187192  did not converge
Qu     187192 E=   971340.9501710146 steps= 8440 RMS= 0.28223E-01 Markov E=    -409.6172919     t=   760235.4
WARNING - Quench  187193  did not converge
Qu     187193 E=   912828.5912925376 steps=10000 RMS= 0.28683     Markov E=    -409.6172919     t=   760290.7
Qu     187194 E=     -404.9190024911 steps=  686 RMS= 0.57067E-03 Markov E=    -409.6172919     t=   760293.4
Qu     187195 E=     -398.9421087815 steps=  771 RMS= 0.96786E-03 Markov E=    -409.6172919     t=   760296.4
Qu     187196 E=     -403.5068927979 steps=  416 RMS= 0.94903E-03 Markov E=    -409.6172919     t=   760297.7
Qu     187197 E=     -403.5064789132 steps=  858 RMS= 0.80562E-03 Markov E=    -409.6172919     t=   760301.3
Qu     187198 E=     -390.7214112380 steps=  800 RMS= 0.62057E-03 Markov E=    -409.6172919     t=   760304.6
Qu     187199 E=     -397.2402957730 steps=  885 RMS= 0.73064E-03 Markov E=    -409.6172919     t=   760308.3
Qu     187200 E=     -383.6010072913 steps=  764 RMS= 0.73729E-03 Markov E=    -409.6172919     t=   760311.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     187201 E=     -398.2794364673 steps=  740 RMS= 0.60685E-03 Markov E=    -409.6172919     t=   760314.3
Qu     187202 E=     -409.6172941740 steps=  345 RMS= 0.98673E-03 Markov E=    -409.6172919     t=   760315.3
Qu     187203 E=     -383.8959636663 steps=  677 RMS= 0.82905E-03 Markov E=    -409.6172942     t=   760317.9
Qu     187204 E=     -407.0728364406 steps=  633 RMS= 0.95952E-03 Markov E=    -409.6172942     t=   760320.4
Qu     187205 E=     -409.6172960518 steps=  538 RMS= 0.82381E-03 Markov E=    -407.0728364     t=   760322.3
Qu     187206 E=     -403.5064472018 steps=  569 RMS= 0.94867E-03 Markov E=    -409.6172961     t=   760324.4
Qu     187207 E=     -409.6172957611 steps=  304 RMS= 0.88801E-03 Markov E=    -409.6172961     t=   760325.2
Qu     187208 E=     -375.2656433773 steps=  614 RMS= 0.89900E-03 Markov E=    -409.6172958     t=   760327.5
Qu     187209 E=     -391.7662415490 steps=  797 RMS= 0.82751E-03 Markov E=    -409.6172958     t=   760330.8
Qu     187210 E=     -404.5047476966 steps=  432 RMS= 0.95200E-03 Markov E=    -409.6172958     t=   760332.2
Qu     187211 E=     -407.7209618775 steps=  423 RMS= 0.94758E-03 Markov E=    -409.6172958     t=   760333.5
Qu     187212 E=     -407.0660332893 steps=  623 RMS= 0.87631E-03 Markov E=    -409.6172958     t=   760335.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187213  did not converge
Qu     187213 E=   426673.3527516206 steps= 6232 RMS= 0.90730E-02 Markov E=    -407.0660333     t=   760369.7
Qu     187214 E=     -405.4297888543 steps=  340 RMS= 0.62785E-03 Markov E=    -407.0660333     t=   760370.7
Qu     187215 E=     -399.7010549454 steps=  479 RMS= 0.95332E-03 Markov E=    -407.0660333     t=   760372.3
Qu     187216 E=     -407.0694398772 steps=  873 RMS= 0.84843E-03 Markov E=    -407.0660333     t=   760376.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187217  did not converge
Qu     187217 E=   971340.9521109408 steps= 8869 RMS= 0.28240E-01 Markov E=    -407.0694399     t=   760424.8
Qu     187218 E=     -389.3661058311 steps=  965 RMS= 0.63013E-03 Markov E=    -407.0694399     t=   760429.1
Qu     187219 E=     -407.3729518062 steps=  506 RMS= 0.81390E-03 Markov E=    -407.0694399     t=   760430.8
Qu     187220 E=     -409.6172852974 steps=  336 RMS= 0.85211E-03 Markov E=    -407.3729518     t=   760431.8
Qu     187221 E=     -407.5351746462 steps=  407 RMS= 0.95417E-03 Markov E=    -409.6172853     t=   760433.0
Qu     187222 E=     -396.8283029849 steps=  756 RMS= 0.89178E-03 Markov E=    -409.6172853     t=   760436.1
Qu     187223 E=     -409.6173048518 steps=  441 RMS= 0.84439E-03 Markov E=    -409.6172853     t=   760437.5
Qu     187224 E=     -407.2431387884 steps=  376 RMS= 0.94904E-03 Markov E=    -409.6173049     t=   760438.6
WARNING - Quench  187225  did not converge
Qu     187225 E=  2505598.0059776320 steps=10000 RMS=  9.4043     Markov E=    -407.2431388     t=   760493.1
Qu     187226 E=     -399.7010791494 steps=  664 RMS= 0.78247E-03 Markov E=    -407.2431388     t=   760495.7
Qu     187227 E=     -407.2431226823 steps=  648 RMS= 0.94824E-03 Markov E=    -407.2431388     t=   760498.2
Qu     187228 E=     -403.5064753590 steps=  705 RMS= 0.99082E-03 Markov E=    -407.2431227     t=   760501.0
Qu     187229 E=     -407.2450843015 steps=  656 RMS= 0.92465E-03 Markov E=    -407.2431227     t=   760503.6
Qu     187230 E=     -404.9189850452 steps=  390 RMS= 0.89626E-03 Markov E=    -407.2450843     t=   760504.7
Qu     187231 E=     -401.5334592582 steps=  592 RMS= 0.99091E-03 Markov E=    -407.2450843     t=   760506.9
Qu     187232 E=     -407.2431486843 steps=  507 RMS= 0.93525E-03 Markov E=    -407.2450843     t=   760508.7
Qu     187233 E=     -407.2431400405 steps=  339 RMS= 0.91375E-03 Markov E=    -407.2431487     t=   760509.6
Qu     187234 E=     -403.5065018033 steps=  735 RMS= 0.99569E-03 Markov E=    -407.2431400     t=   760512.6
Qu     187235 E=     -401.5391926120 steps=  785 RMS= 0.87373E-03 Markov E=    -407.2431400     t=   760515.8
Qu     187236 E=     -407.7633932347 steps=  447 RMS= 0.83583E-03 Markov E=    -407.2431400     t=   760517.2
Qu     187237 E=     -382.4360492621 steps=  831 RMS= 0.73811E-03 Markov E=    -407.7633932     t=   760520.7
Qu     187238 E=     -402.2119454565 steps=  675 RMS= 0.97689E-03 Markov E=    -407.7633932     t=   760523.3
Qu     187239 E=     -405.0377255261 steps=  431 RMS= 0.89891E-03 Markov E=    -407.7633932     t=   760524.7
Qu     187240 E=     -383.8651492250 steps=  656 RMS= 0.97816E-03 Markov E=    -407.7633932     t=   760527.2
Qu     187241 E=     -405.7914288162 steps=  365 RMS= 0.93946E-03 Markov E=    -407.7633932     t=   760528.3
Qu     187242 E=     -391.7616503750 steps=  820 RMS= 0.86606E-03 Markov E=    -407.7633932     t=   760531.6
Qu     187243 E=     -394.8576887372 steps=  782 RMS= 0.91785E-03 Markov E=    -407.7633932     t=   760534.8
Qu     187244 E=     -395.5052560090 steps=  693 RMS= 0.89187E-03 Markov E=    -407.7633932     t=   760537.5
Qu     187245 E=     -404.5047555415 steps=  434 RMS= 0.50407E-03 Markov E=    -407.7633932     t=   760538.9
Qu     187246 E=     -407.0660282260 steps=  453 RMS= 0.76061E-03 Markov E=    -407.7633932     t=   760540.3
Qu     187247 E=     -403.5064649890 steps=  550 RMS= 0.82667E-03 Markov E=    -407.0660282     t=   760542.3
Qu     187248 E=     -403.5064568491 steps=  438 RMS= 0.96045E-03 Markov E=    -407.0660282     t=   760543.7
Qu     187249 E=     -409.6172943540 steps=  510 RMS= 0.83913E-03 Markov E=    -403.5064568     t=   760545.4
Qu     187250 E=     -407.7210441505 steps=  706 RMS= 0.85707E-03 Markov E=    -409.6172944     t=   760548.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     187251 E=     -405.1875926191 steps=  582 RMS= 0.87279E-03 Markov E=    -407.7210442     t=   760550.4
Qu     187252 E=     -395.3747639346 steps=  937 RMS= 0.86806E-03 Markov E=    -407.7210442     t=   760554.3
Qu     187253 E=     -405.1875723741 steps=  573 RMS= 0.96694E-03 Markov E=    -407.7210442     t=   760556.4
Qu     187254 E=     -405.0873467957 steps=  911 RMS= 0.98147E-03 Markov E=    -407.7210442     t=   760560.1
Qu     187255 E=     -383.5918671858 steps=  689 RMS= 0.89685E-03 Markov E=    -407.7210442     t=   760562.8
Qu     187256 E=     -388.1443500204 steps=  549 RMS= 0.98006E-03 Markov E=    -407.7210442     t=   760564.7
Qu     187257 E=     -405.4938572975 steps=  874 RMS= 0.67837E-03 Markov E=    -407.7210442     t=   760568.3
Qu     187258 E=     -405.1874411277 steps=  655 RMS= 0.85941E-03 Markov E=    -407.7210442     t=   760570.9
Qu     187259 E=     -397.9133196151 steps=  665 RMS= 0.91871E-03 Markov E=    -407.7210442     t=   760573.4
Qu     187260 E=     -381.5019702324 steps=  730 RMS= 0.66131E-03 Markov E=    -407.7210442     t=   760576.3
Qu     187261 E=     -396.9615868444 steps=  711 RMS= 0.73672E-03 Markov E=    -407.7210442     t=   760579.1
Qu     187262 E=     -405.1875586631 steps=  451 RMS= 0.81025E-03 Markov E=    -407.7210442     t=   760580.6
Qu     187263 E=     -387.5432408404 steps=  926 RMS= 0.83299E-03 Markov E=    -407.7210442     t=   760584.5
Qu     187264 E=     -407.7209738518 steps=  480 RMS= 0.92981E-03 Markov E=    -407.7210442     t=   760586.1
Qu     187265 E=     -394.1082432639 steps= 1066 RMS= 0.69379E-03 Markov E=    -407.7209739     t=   760590.6
Qu     187266 E=     -400.9534348277 steps=  492 RMS= 0.92573E-03 Markov E=    -407.7209739     t=   760592.3
Qu     187267 E=     -399.7972501628 steps=  629 RMS= 0.97665E-03 Markov E=    -407.7209739     t=   760594.6
Qu     187268 E=     -403.2526171272 steps=  502 RMS= 0.93250E-03 Markov E=    -407.7209739     t=   760596.3
Qu     187269 E=     -405.1875922706 steps=  524 RMS= 0.88533E-03 Markov E=    -407.7209739     t=   760598.1
Qu     187270 E=     -407.7209699704 steps=  374 RMS= 0.89512E-03 Markov E=    -407.7209739     t=   760599.2
Qu     187271 E=     -384.5706741472 steps=  691 RMS= 0.69473E-03 Markov E=    -407.7209700     t=   760601.9
Qu     187272 E=     -390.1774176610 steps=  895 RMS= 0.94321E-03 Markov E=    -407.7209700     t=   760605.7
Qu     187273 E=     -407.7209701517 steps=  368 RMS= 0.87539E-03 Markov E=    -407.7209700     t=   760606.7
Qu     187274 E=     -397.4103223306 steps=  824 RMS= 0.53529E-03 Markov E=    -407.7209702     t=   760610.2
Qu     187275 E=     -400.7556248960 steps=  465 RMS= 0.83895E-03 Markov E=    -407.7209702     t=   760611.7
Qu     187276 E=     -405.1875840890 steps=  569 RMS= 0.78689E-03 Markov E=    -407.7209702     t=   760613.7
Qu     187277 E=     -388.7732692447 steps=  676 RMS= 0.71040E-03 Markov E=    -407.7209702     t=   760616.3
Qu     187278 E=     -399.7972569996 steps=  730 RMS= 0.93443E-03 Markov E=    -407.7209702     t=   760619.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187279  did not converge
Qu     187279 E=   971345.5789911778 steps= 9002 RMS= 0.32663E-01 Markov E=    -407.7209702     t=   760668.4
Qu     187280 E=     2073.7885435006 steps=  743 RMS= 0.95936E-03 Markov E=    -407.7209702     t=   760671.3
Qu     187281 E=     -396.4497475530 steps=  570 RMS= 0.76750E-03 Markov E=    -407.7209702     t=   760673.4
Qu     187282 E=     -405.1875135582 steps=  735 RMS= 0.91125E-03 Markov E=    -407.7209702     t=   760676.4
Qu     187283 E=     -405.1629412687 steps=  852 RMS= 0.70523E-03 Markov E=    -407.7209702     t=   760679.9
Qu     187284 E=     -407.7209642095 steps=  436 RMS= 0.92860E-03 Markov E=    -407.7209702     t=   760681.2
Qu     187285 E=     -382.5046284636 steps=  737 RMS= 0.95013E-03 Markov E=    -407.7209642     t=   760684.2
Qu     187286 E=     -399.8652003331 steps=  716 RMS= 0.92851E-03 Markov E=    -407.7209642     t=   760687.1
Qu     187287 E=     -395.4063349861 steps=  785 RMS= 0.98497E-03 Markov E=    -407.7209642     t=   760690.2
Qu     187288 E=     -405.1875732132 steps=  632 RMS= 0.81089E-03 Markov E=    -407.7209642     t=   760692.7
Qu     187289 E=     -405.1875746742 steps=  693 RMS= 0.94775E-03 Markov E=    -407.7209642     t=   760695.4
Qu     187290 E=     -406.3264992544 steps=  412 RMS= 0.96859E-03 Markov E=    -407.7209642     t=   760696.7
Qu     187291 E=     -408.8393904363 steps=  764 RMS= 0.89278E-03 Markov E=    -406.3264993     t=   760699.8
Qu     187292 E=     -388.0512190792 steps=  849 RMS= 0.85138E-03 Markov E=    -408.8393904     t=   760703.4
Qu     187293 E=     -408.6055504410 steps=  674 RMS= 0.95063E-03 Markov E=    -408.8393904     t=   760706.0
Qu     187294 E=     -399.5741411253 steps=  987 RMS= 0.95584E-03 Markov E=    -408.6055504     t=   760710.3
Qu     187295 E=     -406.6778965121 steps=  954 RMS= 0.61508E-03 Markov E=    -408.6055504     t=   760714.5
Qu     187296 E=     -390.3361819917 steps=  877 RMS= 0.97397E-03 Markov E=    -408.6055504     t=   760718.2
Qu     187297 E=     -400.7217400636 steps=  384 RMS= 0.93689E-03 Markov E=    -408.6055504     t=   760719.3
Qu     187298 E=     -408.6056255187 steps=  877 RMS= 0.64917E-03 Markov E=    -408.6055504     t=   760723.0
WARNING - Quench  187299  did not converge
Qu     187299 E=  1740595.0650358330 steps=10000 RMS=  2.8865     Markov E=    -408.6056255     t=   760777.4
Qu     187300 E=     3321.5208567925 steps=  892 RMS= 0.95448E-03 Markov E=    -408.6056255     t=   760781.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  187301  did not converge
Qu     187301 E=   969207.0276329510 steps=10000 RMS=  5.0269     Markov E=    -408.6056255     t=   760834.3
WARNING - Quench  187302  did not converge
Qu     187302 E=  1467129.9399337130 steps=10000 RMS=  4.4023     Markov E=    -408.6056255     t=   760888.0
Qu     187303 E=     -387.8090955956 steps= 1240 RMS= 0.96798E-03 Markov E=    -408.6056255     t=   760893.7
Qu     187304 E=     -385.6334046516 steps=  753 RMS= 0.95563E-03 Markov E=    -408.6056255     t=   760896.8
Qu     187305 E=     -406.6997541127 steps=  901 RMS= 0.59022E-03 Markov E=    -408.6056255     t=   760900.7
Qu     187306 E=     -408.6055766480 steps=  775 RMS= 0.84645E-03 Markov E=    -408.6056255     t=   760903.9
Qu     187307 E=     -391.9734973847 steps=  926 RMS= 0.75724E-03 Markov E=    -408.6055766     t=   760907.7
Qu     187308 E=     -408.6056139678 steps=  399 RMS= 0.91294E-03 Markov E=    -408.6055766     t=   760908.9
Qu     187309 E=     -408.6055952730 steps=  821 RMS= 0.99300E-03 Markov E=    -408.6056140     t=   760912.3
Qu     187310 E=     -406.6329515701 steps=  516 RMS= 0.64412E-03 Markov E=    -408.6055953     t=   760914.1
Qu     187311 E=     -396.5475305999 steps=  803 RMS= 0.88382E-03 Markov E=    -408.6055953     t=   760917.4
Qu     187312 E=     -386.6106079333 steps=  985 RMS= 0.91944E-03 Markov E=    -408.6055953     t=   760921.8
Qu     187313 E=     -398.1517572429 steps=  761 RMS= 0.93492E-03 Markov E=    -408.6055953     t=   760924.9
Qu     187314 E=     -399.5729499005 steps=  585 RMS= 0.80959E-03 Markov E=    -408.6055953     t=   760927.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187315  did not converge
Qu     187315 E=   426669.9673964874 steps= 8398 RMS= 0.48332E-02 Markov E=    -408.6055953     t=   760971.9
Qu     187316 E=     -394.0539235016 steps=  550 RMS= 0.94375E-03 Markov E=    -408.6055953     t=   760973.8
Qu     187317 E=     3316.9756123703 steps=  750 RMS= 0.98647E-03 Markov E=    -408.6055953     t=   760976.9
Qu     187318 E=     -404.5787289498 steps=  733 RMS= 0.91309E-03 Markov E=    -408.6055953     t=   760979.8
Qu     187319 E=     -402.7454088467 steps=  454 RMS= 0.81539E-03 Markov E=    -408.6055953     t=   760981.2
Qu     187320 E=     -398.5365737118 steps=  617 RMS= 0.80391E-03 Markov E=    -408.6055953     t=   760983.6
Qu     187321 E=     -408.6056378486 steps=  714 RMS= 0.60462E-03 Markov E=    -408.6055953     t=   760986.4
Qu     187322 E=     -402.9136069439 steps=  755 RMS= 0.96664E-03 Markov E=    -408.6056378     t=   760989.5
Qu     187323 E=     -403.5775000198 steps=  884 RMS= 0.74376E-03 Markov E=    -408.6056378     t=   760993.1
Qu     187324 E=     -406.6771191180 steps=  787 RMS= 0.96082E-03 Markov E=    -408.6056378     t=   760996.3
WARNING - Quench  187325  did not converge
Qu     187325 E=   969210.6118353531 steps=10000 RMS= 0.79145     Markov E=    -408.6056378     t=   761049.9
Qu     187326 E=     -397.8010311016 steps=  828 RMS= 0.86884E-03 Markov E=    -408.6056378     t=   761053.4
Qu     187327 E=     -408.6149669003 steps=  854 RMS= 0.76403E-03 Markov E=    -408.6056378     t=   761057.1
Qu     187328 E=     -408.6056464351 steps= 1016 RMS= 0.85827E-03 Markov E=    -408.6149669     t=   761061.4
Qu     187329 E=     -408.6056290388 steps=  370 RMS= 0.86859E-03 Markov E=    -408.6056464     t=   761062.5
Qu     187330 E=     -401.8739427540 steps=  366 RMS= 0.91415E-03 Markov E=    -408.6056290     t=   761063.6
Qu     187331 E=     -408.6056327259 steps=  494 RMS= 0.95346E-03 Markov E=    -408.6056290     t=   761065.2
Qu     187332 E=     -407.0478144414 steps=  859 RMS= 0.83670E-03 Markov E=    -408.6056327     t=   761068.8
Qu     187333 E=     -392.2752519218 steps=  626 RMS= 0.93961E-03 Markov E=    -408.6056327     t=   761071.1
Qu     187334 E=     -397.5681649918 steps=  766 RMS= 0.86199E-03 Markov E=    -408.6056327     t=   761074.3
Qu     187335 E=     -408.6056176554 steps=  559 RMS= 0.97934E-03 Markov E=    -408.6056327     t=   761076.3
Qu     187336 E=     -408.6056127108 steps=  711 RMS= 0.85225E-03 Markov E=    -408.6056177     t=   761079.2
Qu     187337 E=     -408.6056242213 steps=  308 RMS= 0.92636E-03 Markov E=    -408.6056127     t=   761080.0
Qu     187338 E=     -396.9361611089 steps=  770 RMS= 0.55860E-03 Markov E=    -408.6056242     t=   761083.1
Qu     187339 E=     -408.6056317080 steps=  363 RMS= 0.76295E-03 Markov E=    -408.6056242     t=   761084.1
Qu     187340 E=     -408.6289188313 steps=  854 RMS= 0.82371E-03 Markov E=    -408.6056317     t=   761087.7
Qu     187341 E=     -408.6056179707 steps=  633 RMS= 0.71300E-03 Markov E=    -408.6289188     t=   761090.1
Qu     187342 E=     -395.4189304012 steps=  484 RMS= 0.96360E-03 Markov E=    -408.6289188     t=   761091.7
Qu     187343 E=     -408.6056373616 steps=  655 RMS= 0.82780E-03 Markov E=    -408.6289188     t=   761094.3
Qu     187344 E=     -405.2104968778 steps=  494 RMS= 0.97260E-03 Markov E=    -408.6056374     t=   761095.9
Qu     187345 E=     -392.3451914843 steps=  394 RMS= 0.74193E-03 Markov E=    -408.6056374     t=   761097.1
Qu     187346 E=     -406.5301813272 steps=  366 RMS= 0.91442E-03 Markov E=    -408.6056374     t=   761098.2
Qu     187347 E=     -408.6056311490 steps=  354 RMS= 0.86792E-03 Markov E=    -408.6056374     t=   761099.2
Qu     187348 E=     -404.5797610369 steps=  802 RMS= 0.95639E-03 Markov E=    -408.6056311     t=   761102.5
Qu     187349 E=     -398.1028466673 steps=  758 RMS= 0.56842E-03 Markov E=    -408.6056311     t=   761105.5
Qu     187350 E=     -392.9116513847 steps=  628 RMS= 0.95654E-03 Markov E=    -408.6056311     t=   761107.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     187351 E=     -408.6056319859 steps=  676 RMS= 0.98946E-03 Markov E=    -408.6056311     t=   761110.5
Qu     187352 E=     -408.6056335789 steps=  757 RMS= 0.90060E-03 Markov E=    -408.6056320     t=   761113.6
Qu     187353 E=     -398.1519072140 steps=  514 RMS= 0.99348E-03 Markov E=    -408.6056336     t=   761115.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187354  did not converge
Qu     187354 E=   969205.7890466836 steps= 6900 RMS= 0.14041E-01 Markov E=    -408.6056336     t=   761152.6
Qu     187355 E=     -406.6770812460 steps=  847 RMS= 0.97362E-03 Markov E=    -408.6056336     t=   761156.2
Qu     187356 E=     -407.1548700685 steps=  372 RMS= 0.99646E-03 Markov E=    -406.6770812     t=   761157.3
Qu     187357 E=     -409.0918673696 steps=  654 RMS= 0.80530E-03 Markov E=    -407.1548701     t=   761159.9
Qu     187358 E=     -396.9407627421 steps=  515 RMS= 0.98235E-03 Markov E=    -409.0918674     t=   761161.6
Qu     187359 E=     -392.1037512135 steps=  744 RMS= 0.91226E-03 Markov E=    -409.0918674     t=   761164.5
Qu     187360 E=     -409.0918619529 steps=  797 RMS= 0.95309E-03 Markov E=    -409.0918674     t=   761167.9
Qu     187361 E=     -410.7785756967 steps=  568 RMS= 0.93537E-03 Markov E=    -409.0918620     t=   761170.0
Qu     187362 E=     -404.5699203449 steps=  343 RMS= 0.88717E-03 Markov E=    -410.7785757     t=   761170.9
Qu     187363 E=     -396.9383316657 steps=  496 RMS= 0.91850E-03 Markov E=    -410.7785757     t=   761172.6
Qu     187364 E=     -410.7785656370 steps=  256 RMS= 0.81795E-03 Markov E=    -410.7785757     t=   761173.2
Qu     187365 E=     -408.7150390374 steps=  577 RMS= 0.89760E-03 Markov E=    -410.7785656     t=   761175.3
Qu     187366 E=     -401.5521916399 steps=  423 RMS= 0.92493E-03 Markov E=    -410.7785656     t=   761176.6
Qu     187367 E=     -406.5776706915 steps=  428 RMS= 0.86077E-03 Markov E=    -410.7785656     t=   761178.0
Qu     187368 E=     -408.7156113695 steps=  904 RMS= 0.99311E-03 Markov E=    -410.7785656     t=   761181.8
Qu     187369 E=     -399.9645082559 steps=  370 RMS= 0.95710E-03 Markov E=    -410.7785656     t=   761182.9
Qu     187370 E=     -385.8763797762 steps=  500 RMS= 0.95688E-03 Markov E=    -410.7785656     t=   761184.6
Qu     187371 E=     -409.0918563325 steps=  339 RMS= 0.97614E-03 Markov E=    -410.7785656     t=   761185.6
Qu     187372 E=     -404.6138237379 steps=  685 RMS= 0.94764E-03 Markov E=    -410.7785656     t=   761188.3
Qu     187373 E=     -402.9069885306 steps=  414 RMS= 0.97823E-03 Markov E=    -410.7785656     t=   761189.6
Qu     187374 E=     -401.5521732274 steps=  530 RMS= 0.91693E-03 Markov E=    -410.7785656     t=   761191.4
Qu     187375 E=     -404.5775719157 steps=  681 RMS= 0.95896E-03 Markov E=    -410.7785656     t=   761194.1
Qu     187376 E=     -410.7785542634 steps=  313 RMS= 0.98332E-03 Markov E=    -410.7785656     t=   761195.0
Qu     187377 E=     -410.7785642919 steps=  319 RMS= 0.85656E-03 Markov E=    -410.7785543     t=   761195.8
Qu     187378 E=     -391.3522311625 steps=  613 RMS= 0.85515E-03 Markov E=    -410.7785643     t=   761198.0
Qu     187379 E=     -408.4008572638 steps=  470 RMS= 0.98662E-03 Markov E=    -410.7785643     t=   761199.6
Qu     187380 E=     -400.7217353999 steps=  374 RMS= 0.98597E-03 Markov E=    -410.7785643     t=   761200.6
Qu     187381 E=     -395.0588331236 steps=  788 RMS= 0.83051E-03 Markov E=    -410.7785643     t=   761203.9
Qu     187382 E=     -410.7785719991 steps=  311 RMS= 0.97328E-03 Markov E=    -410.7785643     t=   761204.7
Qu     187383 E=     -392.6019658638 steps=  784 RMS= 0.92925E-03 Markov E=    -410.7785720     t=   761207.9
Qu     187384 E=     -388.7767508963 steps=  585 RMS= 0.84795E-03 Markov E=    -410.7785720     t=   761210.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187385  did not converge
Qu     187385 E=   912829.3771849554 steps= 6735 RMS= 0.26073E-01 Markov E=    -410.7785720     t=   761247.1
Qu     187386 E=     2091.3998374312 steps=  706 RMS= 0.82072E-03 Markov E=    -410.7785720     t=   761250.0
WARNING - Quench  187387  did not converge
Qu     187387 E=  1003922.6749364640 steps=10000 RMS=  1.4546     Markov E=    -410.7785720     t=   761304.4
Qu     187388 E=     -410.7785639104 steps=  335 RMS= 0.99623E-03 Markov E=    -410.7785720     t=   761305.4
Qu     187389 E=     -404.5699379587 steps=  509 RMS= 0.98885E-03 Markov E=    -410.7785639     t=   761307.1
Qu     187390 E=     -410.7785842018 steps=  480 RMS= 0.83131E-03 Markov E=    -410.7785639     t=   761308.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187391  did not converge
Qu     187391 E=   606381.1560531314 steps= 6801 RMS= 0.13074E-01 Markov E=    -410.7785842     t=   761346.2
Qu     187392 E=     -409.6508749513 steps=  338 RMS= 0.87918E-03 Markov E=    -410.7785842     t=   761347.1
Qu     187393 E=     -411.1564668665 steps=  502 RMS= 0.86368E-03 Markov E=    -409.6508750     t=   761348.9
Qu     187394 E=     -392.8008929950 steps=  520 RMS= 0.88453E-03 Markov E=    -411.1564669     t=   761350.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187395  did not converge
Qu     187395 E=   418577.2889561808 steps= 5543 RMS= 0.86689E-02 Markov E=    -411.1564669     t=   761381.0
WARNING - Quench  187396  did not converge
Qu     187396 E=   969201.0354965024 steps=10000 RMS= 0.31442     Markov E=    -411.1564669     t=   761435.1
Qu     187397 E=     -406.5260936103 steps=  350 RMS= 0.99220E-03 Markov E=    -411.1564669     t=   761436.1
Qu     187398 E=     -408.0020208122 steps=  326 RMS= 0.86416E-03 Markov E=    -411.1564669     t=   761437.0
Qu     187399 E=     -407.5034999323 steps=  798 RMS= 0.68170E-03 Markov E=    -411.1564669     t=   761440.3
Qu     187400 E=     -400.6817037029 steps=  698 RMS= 0.64648E-03 Markov E=    -411.1564669     t=   761443.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     187401 E=     -405.2209208791 steps=  578 RMS= 0.93058E-03 Markov E=    -411.1564669     t=   761445.2
Qu     187402 E=     -382.0853132099 steps=  452 RMS= 0.82950E-03 Markov E=    -411.1564669     t=   761446.7
Qu     187403 E=     -400.4512646909 steps=  707 RMS= 0.69324E-03 Markov E=    -411.1564669     t=   761449.6
Qu     187404 E=     -397.2476566606 steps=  773 RMS= 0.85386E-03 Markov E=    -411.1564669     t=   761452.8
Qu     187405 E=     -411.1564507379 steps=  259 RMS= 0.87595E-03 Markov E=    -411.1564669     t=   761453.5
Qu     187406 E=     -391.7933343921 steps=  627 RMS= 0.62870E-03 Markov E=    -411.1564507     t=   761455.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187407  did not converge
Qu     187407 E=   971337.6598044899 steps= 6001 RMS= 0.14503E-01 Markov E=    -411.1564507     t=   761488.6
Qu     187408 E=     -409.2967629132 steps=  431 RMS= 0.68892E-03 Markov E=    -411.1564507     t=   761490.0
Qu     187409 E=     -409.2967684711 steps=  658 RMS= 0.71216E-03 Markov E=    -411.1564507     t=   761492.6
Qu     187410 E=     -405.2208749298 steps=  341 RMS= 0.98661E-03 Markov E=    -411.1564507     t=   761493.6
Qu     187411 E=     -409.1031727525 steps=  506 RMS= 0.85001E-03 Markov E=    -411.1564507     t=   761495.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187412  did not converge
Qu     187412 E=  1019776.9900625590 steps= 8116 RMS= 0.13679E-01 Markov E=    -409.1031728     t=   761539.9
Qu     187413 E=     -403.5668192578 steps=  796 RMS= 0.99153E-03 Markov E=    -409.1031728     t=   761543.2
Qu     187414 E=     -409.2967587298 steps=  385 RMS= 0.98931E-03 Markov E=    -409.1031728     t=   761544.4
Qu     187415 E=     -402.6133050516 steps=  445 RMS= 0.95814E-03 Markov E=    -409.2967587     t=   761545.8
Qu     187416 E=     -409.2967410174 steps=  328 RMS= 0.95272E-03 Markov E=    -409.2967587     t=   761546.7
Qu     187417 E=     -403.5606226104 steps=  404 RMS= 0.89430E-03 Markov E=    -409.2967410     t=   761547.9
Qu     187418 E=     -389.7443154740 steps=  689 RMS= 0.83333E-03 Markov E=    -409.2967410     t=   761550.6
Qu     187419 E=     -411.1564618471 steps=  347 RMS= 0.90853E-03 Markov E=    -409.2967410     t=   761551.6
Qu     187420 E=     -405.2209148045 steps=  411 RMS= 0.90119E-03 Markov E=    -411.1564618     t=   761552.8
Qu     187421 E=     -402.2128762605 steps=  454 RMS= 0.97922E-03 Markov E=    -411.1564618     t=   761554.3
Qu     187422 E=     -409.2967635167 steps=  489 RMS= 0.98440E-03 Markov E=    -411.1564618     t=   761556.0
Qu     187423 E=     -411.1564384655 steps=  286 RMS= 0.97612E-03 Markov E=    -409.2967635     t=   761556.7
Qu     187424 E=     -411.1564666670 steps=  336 RMS= 0.67200E-03 Markov E=    -411.1564385     t=   761557.7
Qu     187425 E=     -399.5357681125 steps=  830 RMS= 0.96872E-03 Markov E=    -411.1564667     t=   761561.2
Qu     187426 E=     -405.2209158082 steps=  595 RMS= 0.85894E-03 Markov E=    -411.1564667     t=   761563.4
Qu     187427 E=     -409.2967594746 steps=  614 RMS= 0.98481E-03 Markov E=    -411.1564667     t=   761565.7
Qu     187428 E=     -411.1564500873 steps=  300 RMS= 0.92874E-03 Markov E=    -411.1564667     t=   761566.5
Qu     187429 E=     -411.1564581163 steps=  345 RMS= 0.96343E-03 Markov E=    -411.1564501     t=   761567.5
Qu     187430 E=     -403.5606181800 steps=  438 RMS= 0.74958E-03 Markov E=    -411.1564581     t=   761568.9
Qu     187431 E=     -409.2967654851 steps=  350 RMS= 0.82395E-03 Markov E=    -411.1564581     t=   761569.9
Qu     187432 E=     -405.2401109817 steps=  721 RMS= 0.83645E-03 Markov E=    -411.1564581     t=   761572.8
Qu     187433 E=     -378.2375108534 steps=  663 RMS= 0.98572E-03 Markov E=    -411.1564581     t=   761575.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187434  did not converge
Qu     187434 E=   418576.5406345475 steps= 3623 RMS= 0.21844E-01 Markov E=    -411.1564581     t=   761595.5
Qu     187435 E=     -402.8537537929 steps=  372 RMS= 0.98511E-03 Markov E=    -411.1564581     t=   761596.6
Qu     187436 E=     -406.8410197768 steps=  442 RMS= 0.98937E-03 Markov E=    -411.1564581     t=   761598.0
Qu     187437 E=     -405.2209070273 steps=  601 RMS= 0.98273E-03 Markov E=    -411.1564581     t=   761600.3
Qu     187438 E=     -411.1564582839 steps=  335 RMS= 0.95735E-03 Markov E=    -411.1564581     t=   761601.3
Qu     187439 E=     -409.2967542181 steps=  375 RMS= 0.88803E-03 Markov E=    -411.1564583     t=   761602.4
Qu     187440 E=     -409.2967267285 steps=  412 RMS= 0.94241E-03 Markov E=    -409.2967542     t=   761603.7
Qu     187441 E=     -409.2967592122 steps=  605 RMS= 0.92176E-03 Markov E=    -409.2967267     t=   761606.0
Qu     187442 E=     -390.4300871875 steps=  717 RMS= 0.91652E-03 Markov E=    -409.2967592     t=   761608.8
Qu     187443 E=     -407.4817066144 steps=  515 RMS= 0.66477E-03 Markov E=    -409.2967592     t=   761610.7
Qu     187444 E=     -406.7855540724 steps=  461 RMS= 0.92402E-03 Markov E=    -407.4817066     t=   761612.2
Qu     187445 E=     -409.3028033739 steps=  355 RMS= 0.91682E-03 Markov E=    -406.7855541     t=   761613.2
Qu     187446 E=     -409.3703224034 steps=  789 RMS= 0.69010E-03 Markov E=    -409.3028034     t=   761616.4
Qu     187447 E=     -400.3717631944 steps=  442 RMS= 0.92051E-03 Markov E=    -409.3703224     t=   761617.8
Qu     187448 E=     -393.8966893525 steps=  838 RMS= 0.96134E-03 Markov E=    -409.3703224     t=   761621.3
Qu     187449 E=     -398.6275922731 steps=  470 RMS= 0.84481E-03 Markov E=    -409.3703224     t=   761622.8
Qu     187450 E=     -392.8741586480 steps=  725 RMS= 0.69999E-03 Markov E=    -409.3703224     t=   761625.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     187451 E=     2099.2285401126 steps=  631 RMS= 0.93953E-03 Markov E=    -409.3703224     t=   761628.2
Qu     187452 E=     -381.9613726334 steps=  836 RMS= 0.74947E-03 Markov E=    -409.3703224     t=   761631.7
Qu     187453 E=     -406.7855751731 steps=  618 RMS= 0.96978E-03 Markov E=    -409.3703224     t=   761634.1
Qu     187454 E=     -394.7045516349 steps=  607 RMS= 0.81531E-03 Markov E=    -409.3703224     t=   761636.4
Qu     187455 E=     -399.5329497253 steps=  700 RMS= 0.85592E-03 Markov E=    -409.3703224     t=   761639.2
Qu     187456 E=     -409.3028101658 steps=  375 RMS= 0.86124E-03 Markov E=    -409.3703224     t=   761640.3
Qu     187457 E=     -387.9869114157 steps=  709 RMS= 0.95973E-03 Markov E=    -409.3028102     t=   761643.0
Qu     187458 E=     -404.8313151531 steps=  656 RMS= 0.89309E-03 Markov E=    -409.3028102     t=   761645.6
Qu     187459 E=     -406.7855740246 steps=  402 RMS= 0.93335E-03 Markov E=    -409.3028102     t=   761646.8
Qu     187460 E=     -406.7855830757 steps=  529 RMS= 0.88713E-03 Markov E=    -406.7855740     t=   761648.7
Qu     187461 E=     -404.8302545532 steps=  662 RMS= 0.96568E-03 Markov E=    -406.7855831     t=   761651.3
Qu     187462 E=     -409.3027921630 steps=  382 RMS= 0.93032E-03 Markov E=    -406.7855831     t=   761652.4
Qu     187463 E=     -406.7855211389 steps=  428 RMS= 0.86846E-03 Markov E=    -409.3027922     t=   761653.8
Qu     187464 E=     -406.7855146779 steps=  372 RMS= 0.95708E-03 Markov E=    -409.3027922     t=   761654.9
Qu     187465 E=     -409.3028017024 steps=  429 RMS= 0.90681E-03 Markov E=    -409.3027922     t=   761656.2
Qu     187466 E=     -402.9714252895 steps=  514 RMS= 0.84165E-03 Markov E=    -409.3028017     t=   761658.0
Qu     187467 E=     -402.4145342107 steps=  635 RMS= 0.83343E-03 Markov E=    -409.3028017     t=   761660.5
Qu     187468 E=     -409.3028047564 steps=  369 RMS= 0.88828E-03 Markov E=    -409.3028017     t=   761661.5
Qu     187469 E=     -386.6899215858 steps=  744 RMS= 0.90949E-03 Markov E=    -409.3028048     t=   761664.6
Qu     187470 E=     -409.3028025373 steps=  397 RMS= 0.98151E-03 Markov E=    -409.3028048     t=   761665.8
Qu     187471 E=     -406.7855535597 steps=  528 RMS= 0.89914E-03 Markov E=    -409.3028025     t=   761667.6
Qu     187472 E=     -406.7855716324 steps=  575 RMS= 0.98535E-03 Markov E=    -409.3028025     t=   761669.8
Qu     187473 E=     -406.7855790770 steps=  403 RMS= 0.73384E-03 Markov E=    -409.3028025     t=   761671.0
Qu     187474 E=     -409.3027755317 steps=  411 RMS= 0.98092E-03 Markov E=    -409.3028025     t=   761672.3
Qu     187475 E=     -392.4573811710 steps=  490 RMS= 0.87699E-03 Markov E=    -409.3027755     t=   761674.0
Qu     187476 E=     -409.3680068659 steps=  952 RMS= 0.64568E-03 Markov E=    -409.3027755     t=   761678.1
Qu     187477 E=     -399.1152869258 steps=  399 RMS= 0.85320E-03 Markov E=    -409.3680069     t=   761679.3
Qu     187478 E=     -402.1028678080 steps=  453 RMS= 0.83053E-03 Markov E=    -409.3680069     t=   761680.7
Qu     187479 E=     -409.3028066312 steps=  529 RMS= 0.84812E-03 Markov E=    -409.3680069     t=   761682.6
Qu     187480 E=     -386.4298443556 steps=  585 RMS= 0.79530E-03 Markov E=    -409.3028066     t=   761684.8
Qu     187481 E=   147702.0518782293 steps= 4068 RMS= 0.74336E-03 Markov E=    -409.3028066     t=   761706.6
Qu     187482 E=     -406.7855736790 steps=  617 RMS= 0.80893E-03 Markov E=    -409.3028066     t=   761709.0
Qu     187483 E=     -402.1513703893 steps=  725 RMS= 0.81259E-03 Markov E=    -409.3028066     t=   761711.9
Qu     187484 E=     -406.7855645730 steps=  516 RMS= 0.82706E-03 Markov E=    -409.3028066     t=   761713.8
Qu     187485 E=     -409.3027879974 steps=  343 RMS= 0.84906E-03 Markov E=    -409.3028066     t=   761714.7
Qu     187486 E=     3308.2536748116 steps=  675 RMS= 0.99968E-03 Markov E=    -409.3027880     t=   761717.4
Qu     187487 E=     -404.8496636285 steps=  729 RMS= 0.89203E-03 Markov E=    -409.3027880     t=   761719.8
Qu     187488 E=     -409.1532053608 steps=  701 RMS= 0.92536E-03 Markov E=    -409.3027880     t=   761722.2
Qu     187489 E=     -409.3027845410 steps=  335 RMS= 0.98515E-03 Markov E=    -409.1532054     t=   761723.0
Qu     187490 E=     -406.7855215481 steps=  605 RMS= 0.83774E-03 Markov E=    -409.3027845     t=   761725.0
Qu     187491 E=     -407.1568352682 steps=  406 RMS= 0.94901E-03 Markov E=    -409.3027845     t=   761726.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187492  did not converge
Qu     187492 E=     -395.0347761841 steps=  994 RMS= 0.14085E-01 Markov E=    -409.3027845     t=   761729.8
Qu     187493 E=     -388.3987895228 steps=  437 RMS= 0.99184E-03 Markov E=    -409.3027845     t=   761731.1
Qu     187494 E=     -402.9714423438 steps=  529 RMS= 0.94446E-03 Markov E=    -409.3027845     t=   761732.8
Qu     187495 E=     -391.3480869739 steps=  624 RMS= 0.70765E-03 Markov E=    -409.3027845     t=   761734.8
Qu     187496 E=     -409.3027878373 steps=  319 RMS= 0.99459E-03 Markov E=    -409.3027845     t=   761735.6
Qu     187497 E=     -409.3027970443 steps=  362 RMS= 0.94577E-03 Markov E=    -409.3027878     t=   761736.5
Qu     187498 E=     -395.3624640827 steps=  564 RMS= 0.89873E-03 Markov E=    -409.3027970     t=   761738.3
Qu     187499 E=     -409.3027987080 steps=  354 RMS= 0.86190E-03 Markov E=    -409.3027970     t=   761739.2
Qu     187500 E=     -404.8269538154 steps=  887 RMS= 0.65413E-03 Markov E=    -409.3027987     t=   761742.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     187501 E=     -409.3027976639 steps=  354 RMS= 0.98457E-03 Markov E=    -409.3027987     t=   761743.3
Qu     187502 E=     -407.4817112499 steps=  433 RMS= 0.86495E-03 Markov E=    -409.3027977     t=   761744.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187503  did not converge
Qu     187503 E=     -403.4162818139 steps=  989 RMS= 0.52543E-01 Markov E=    -409.3027977     t=   761748.3
Qu     187504 E=     -406.7855595542 steps=  472 RMS= 0.88900E-03 Markov E=    -409.3027977     t=   761749.7
Qu     187505 E=     -389.6798494419 steps=  550 RMS= 0.97590E-03 Markov E=    -409.3027977     t=   761751.4
Qu     187506 E=     -399.8500972302 steps=  501 RMS= 0.92108E-03 Markov E=    -409.3027977     t=   761752.9
Qu     187507 E=     -404.0932120295 steps=  796 RMS= 0.83931E-03 Markov E=    -409.3027977     t=   761755.8
Qu     187508 E=     -408.6464089144 steps=  322 RMS= 0.73935E-03 Markov E=    -409.3027977     t=   761756.6
Qu     187509 E=     -388.2222325193 steps=  766 RMS= 0.87303E-03 Markov E=    -408.6464089     t=   761759.2
Qu     187510 E=     -402.7194903407 steps=  958 RMS= 0.82524E-03 Markov E=    -408.6464089     t=   761762.7
Qu     187511 E=     -404.8632606509 steps=  324 RMS= 0.96705E-03 Markov E=    -408.6464089     t=   761763.6
Qu     187512 E=     -411.6404666815 steps=  392 RMS= 0.88297E-03 Markov E=    -404.8632607     t=   761764.6
Qu     187513 E=     -411.6404756928 steps=  702 RMS= 0.80372E-03 Markov E=    -411.6404667     t=   761767.0
Qu     187514 E=     -411.6404461180 steps=  301 RMS= 0.93147E-03 Markov E=    -411.6404757     t=   761767.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187515  did not converge
Qu     187515 E=   426664.8240278923 steps= 6765 RMS= 0.48130E-02 Markov E=    -411.6404461     t=   761797.4
Qu     187516 E=     -396.1697946738 steps=  614 RMS= 0.94394E-03 Markov E=    -411.6404461     t=   761799.4
Qu     187517 E=     -363.5566590014 steps=  635 RMS= 0.76159E-03 Markov E=    -411.6404461     t=   761801.5
Qu     187518 E=     -402.1892130720 steps=  522 RMS= 0.81395E-03 Markov E=    -411.6404461     t=   761803.1
Qu     187519 E=     -402.1891409365 steps=  696 RMS= 0.81249E-03 Markov E=    -411.6404461     t=   761805.4
Qu     187520 E=     -403.6466754852 steps=  644 RMS= 0.94335E-03 Markov E=    -411.6404461     t=   761807.5
Qu     187521 E=     -411.6404150153 steps=  595 RMS= 0.98469E-03 Markov E=    -411.6404461     t=   761809.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187522  did not converge
Qu     187522 E=   405166.5622024982 steps= 7386 RMS= 0.44341E-02 Markov E=    -411.6404150     t=   761842.7
Qu     187523 E=     -411.6404778313 steps=  506 RMS= 0.54791E-03 Markov E=    -411.6404150     t=   761844.3
Qu     187524 E=     -411.6404804141 steps=  515 RMS= 0.84093E-03 Markov E=    -411.6404778     t=   761845.8
Qu     187525 E=     -402.6738813513 steps=  865 RMS= 0.56291E-03 Markov E=    -411.6404804     t=   761848.8
Qu     187526 E=     -386.1128463937 steps=  937 RMS= 0.75561E-03 Markov E=    -411.6404804     t=   761852.1
WARNING - Quench  187527  did not converge
Qu     187527 E=   969197.2405546827 steps=10000 RMS= 0.28969     Markov E=    -411.6404804     t=   761896.7
Qu     187528 E=     -393.0495565072 steps=  785 RMS= 0.99067E-03 Markov E=    -411.6404804     t=   761899.4
Qu     187529 E=     -392.3377341382 steps=  780 RMS= 0.90968E-03 Markov E=    -411.6404804     t=   761902.1
Qu     187530 E=     -398.0581099371 steps=  591 RMS= 0.96078E-03 Markov E=    -411.6404804     t=   761904.0
Qu     187531 E=     -397.3728295517 steps=  834 RMS= 0.90522E-03 Markov E=    -411.6404804     t=   761906.9
Qu     187532 E=     -411.6404575437 steps=  425 RMS= 0.99054E-03 Markov E=    -411.6404804     t=   761908.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187533  did not converge
Qu     187533 E=   562915.0218502484 steps= 9301 RMS= 0.17408E-02 Markov E=    -411.6404575     t=   761950.1
Qu     187534 E=     -409.7426147574 steps=  817 RMS= 0.87323E-03 Markov E=    -411.6404575     t=   761953.0
Qu     187535 E=     -411.6404715654 steps=  500 RMS= 0.96898E-03 Markov E=    -411.6404575     t=   761954.5
Qu     187536 E=     -405.3608464027 steps=  434 RMS= 0.95894E-03 Markov E=    -411.6404716     t=   761955.8
Qu     187537 E=     -403.8504189839 steps=  680 RMS= 0.98349E-03 Markov E=    -411.6404716     t=   761958.1
Qu     187538 E=     -404.3701829854 steps=  498 RMS= 0.91882E-03 Markov E=    -411.6404716     t=   761959.5
Qu     187539 E=     -399.6344413331 steps=  443 RMS= 0.94770E-03 Markov E=    -411.6404716     t=   761960.8
Qu     187540 E=     -409.7426227172 steps=  573 RMS= 0.72238E-03 Markov E=    -411.6404716     t=   761962.6
Qu     187541 E=     -392.8685568314 steps=  765 RMS= 0.65829E-03 Markov E=    -411.6404716     t=   761965.2
Qu     187542 E=     -396.3717804971 steps=  520 RMS= 0.97587E-03 Markov E=    -411.6404716     t=   761966.8
Qu     187543 E=     -401.7915991880 steps=  651 RMS= 0.99635E-03 Markov E=    -411.6404716     t=   761968.9
Qu     187544 E=     -411.6404835566 steps=  566 RMS= 0.56337E-03 Markov E=    -411.6404716     t=   761970.7
Qu     187545 E=     -402.0156443166 steps=  654 RMS= 0.91368E-03 Markov E=    -411.6404836     t=   761972.9
Qu     187546 E=     -402.0156793502 steps=  588 RMS= 0.93481E-03 Markov E=    -411.6404836     t=   761974.8
Qu     187547 E=     -411.6404802020 steps=  635 RMS= 0.86490E-03 Markov E=    -411.6404836     t=   761976.9
Qu     187548 E=     -411.6404659712 steps=  330 RMS= 0.85344E-03 Markov E=    -411.6404802     t=   761977.7
Qu     187549 E=     -411.6404714251 steps=  602 RMS= 0.78281E-03 Markov E=    -411.6404660     t=   761979.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187550  did not converge
Qu     187550 E=  1014851.2982012890 steps= 7339 RMS= 0.27636E-01 Markov E=    -411.6404714     t=   762013.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     187551 E=     -403.8413895157 steps=  677 RMS= 0.80675E-03 Markov E=    -411.6404714     t=   762015.7
Qu     187552 E=     -411.6514802674 steps=  692 RMS= 0.68605E-03 Markov E=    -411.6404714     t=   762018.0
Qu     187553 E=     -403.6466923348 steps=  485 RMS= 0.78020E-03 Markov E=    -411.6514803     t=   762019.4
Qu     187554 E=     -403.6560727144 steps=  697 RMS= 0.94528E-03 Markov E=    -411.6514803     t=   762021.8
Qu     187555 E=     -411.6404699671 steps=  447 RMS= 0.99048E-03 Markov E=    -411.6514803     t=   762023.1
Qu     187556 E=     -403.6467353943 steps=  584 RMS= 0.79167E-03 Markov E=    -411.6404700     t=   762024.9
Qu     187557 E=     -409.7426167402 steps=  422 RMS= 0.87949E-03 Markov E=    -411.6404700     t=   762026.1
Qu     187558 E=     -398.7912456765 steps=  459 RMS= 0.92227E-03 Markov E=    -411.6404700     t=   762027.5
Qu     187559 E=     -375.7162186177 steps=  706 RMS= 0.98557E-03 Markov E=    -411.6404700     t=   762029.9
Qu     187560 E=     -407.7263960823 steps=  597 RMS= 0.85833E-03 Markov E=    -411.6404700     t=   762031.8
Qu     187561 E=     -411.6404716960 steps=  378 RMS= 0.98294E-03 Markov E=    -411.6404700     t=   762032.9
Qu     187562 E=     -411.6404697538 steps=  726 RMS= 0.81090E-03 Markov E=    -411.6404717     t=   762035.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187563  did not converge
Qu     187563 E=  1011014.8152580220 steps= 7367 RMS= 0.16968E-01 Markov E=    -411.6404698     t=   762068.2
Qu     187564 E=     -409.7426064434 steps=  732 RMS= 0.78451E-03 Markov E=    -411.6404698     t=   762070.7
Qu     187565 E=     -411.6404607679 steps=  342 RMS= 0.94692E-03 Markov E=    -411.6404698     t=   762071.6
Qu     187566 E=     -411.6404510668 steps=  318 RMS= 0.94605E-03 Markov E=    -411.6404608     t=   762072.4
Qu     187567 E=     -400.2650118315 steps=  518 RMS= 0.97565E-03 Markov E=    -411.6404511     t=   762074.0
WARNING - Quench  187568  did not converge
Qu     187568 E=   969207.4990193464 steps=10000 RMS=  1.4961     Markov E=    -411.6404511     t=   762117.3
Qu     187569 E=     -404.8886628715 steps=  505 RMS= 0.91985E-03 Markov E=    -411.6404511     t=   762118.9
Qu     187570 E=     -411.6404743760 steps=  517 RMS= 0.99300E-03 Markov E=    -411.6404511     t=   762120.4
Qu     187571 E=     -411.6404718831 steps=  387 RMS= 0.79089E-03 Markov E=    -411.6404744     t=   762121.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187572  did not converge
Qu     187572 E=  1011010.9435944110 steps= 7973 RMS= 0.51931E-01 Markov E=    -411.6404719     t=   762157.2
Qu     187573 E=     -405.8887656161 steps=  411 RMS= 0.85855E-03 Markov E=    -411.6404719     t=   762158.4
Qu     187574 E=     -402.9168364916 steps=  489 RMS= 0.91927E-03 Markov E=    -411.6404719     t=   762159.9
Qu     187575 E=     -396.5444196104 steps=  665 RMS= 0.66004E-03 Markov E=    -411.6404719     t=   762162.1
Qu     187576 E=     -403.6493051333 steps=  619 RMS= 0.94050E-03 Markov E=    -411.6404719     t=   762164.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187577  did not converge
Qu     187577 E=   971689.2222472854 steps= 8821 RMS= 0.21464E-01 Markov E=    -411.6404719     t=   762203.1
Qu     187578 E=     -406.8603973945 steps=  330 RMS= 0.93606E-03 Markov E=    -411.6404719     t=   762203.9
Qu     187579 E=     -404.2514897221 steps=  490 RMS= 0.94754E-03 Markov E=    -411.6404719     t=   762205.4
Qu     187580 E=     -403.6466868967 steps=  599 RMS= 0.93406E-03 Markov E=    -411.6404719     t=   762207.3
Qu     187581 E=     -411.6404552841 steps=  373 RMS= 0.99988E-03 Markov E=    -411.6404719     t=   762208.3
Qu     187582 E=     -390.1149231088 steps=  558 RMS= 0.84650E-03 Markov E=    -411.6404553     t=   762210.1
Qu     187583 E=     -403.6467057004 steps=  454 RMS= 0.99781E-03 Markov E=    -411.6404553     t=   762211.4
Qu     187584 E=     -403.6466746922 steps=  515 RMS= 0.82947E-03 Markov E=    -411.6404553     t=   762212.9
Qu     187585 E=     -409.7426127242 steps=  620 RMS= 0.98897E-03 Markov E=    -411.6404553     t=   762215.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187586  did not converge
Qu     187586 E=   401932.6681307319 steps= 9574 RMS= 0.55778E-02 Markov E=    -411.6404553     t=   762257.3
Qu     187587 E=     -397.8622695970 steps=  494 RMS= 0.89573E-03 Markov E=    -411.6404553     t=   762258.7
Qu     187588 E=     -403.6415546138 steps=  616 RMS= 0.98560E-03 Markov E=    -411.6404553     t=   762260.7
Qu     187589 E=     -403.8870166037 steps=  503 RMS= 0.97266E-03 Markov E=    -411.6404553     t=   762262.2
Qu     187590 E=     -411.6404540233 steps=  390 RMS= 0.87395E-03 Markov E=    -411.6404553     t=   762263.3
Qu     187591 E=     -411.6404609578 steps=  340 RMS= 0.82134E-03 Markov E=    -411.6404540     t=   762264.2
Qu     187592 E=     -411.6404729642 steps=  697 RMS= 0.81456E-03 Markov E=    -411.6404610     t=   762266.6
Qu     187593 E=     -411.6404312335 steps=  363 RMS= 0.97369E-03 Markov E=    -411.6404730     t=   762267.6
Qu     187594 E=     -411.6404675701 steps=  392 RMS= 0.95244E-03 Markov E=    -411.6404312     t=   762268.7
Qu     187595 E=     -402.0156920297 steps=  595 RMS= 0.88928E-03 Markov E=    -411.6404676     t=   762270.6
Qu     187596 E=     -411.6404602329 steps=  363 RMS= 0.79056E-03 Markov E=    -411.6404676     t=   762271.5
Qu     187597 E=     -401.3343243875 steps=  719 RMS= 0.79111E-03 Markov E=    -411.6404602     t=   762274.0
Qu     187598 E=     -403.8868993240 steps=  644 RMS= 0.83682E-03 Markov E=    -411.6404602     t=   762276.2
Qu     187599 E=     -395.9672527089 steps=  648 RMS= 0.74177E-03 Markov E=    -411.6404602     t=   762278.3
Qu     187600 E=     -398.9426930814 steps=  499 RMS= 0.95223E-03 Markov E=    -411.6404602     t=   762279.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     187601 E=     -411.6404717235 steps=  636 RMS= 0.84550E-03 Markov E=    -411.6404602     t=   762282.0
Qu     187602 E=     -399.9629259765 steps=  670 RMS= 0.93209E-03 Markov E=    -411.6404717     t=   762284.3
Qu     187603 E=     -403.6465412718 steps=  439 RMS= 0.97215E-03 Markov E=    -411.6404717     t=   762285.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187604  did not converge
Qu     187604 E=  1063708.3181411920 steps= 4675 RMS= 0.13845E-01 Markov E=    -411.6404717     t=   762306.8
Qu     187605 E=     -398.5179999724 steps=  633 RMS= 0.93607E-03 Markov E=    -411.6404717     t=   762308.9
Qu     187606 E=     -411.6404775536 steps=  351 RMS= 0.85985E-03 Markov E=    -411.6404717     t=   762309.8
Qu     187607 E=     -411.6404712155 steps=  590 RMS= 0.89035E-03 Markov E=    -411.6404776     t=   762311.7
Qu     187608 E=     -409.7426108866 steps=  649 RMS= 0.97022E-03 Markov E=    -411.6404712     t=   762313.9
Qu     187609 E=     -411.6404697089 steps=  313 RMS= 0.86100E-03 Markov E=    -409.7426109     t=   762314.7
Qu     187610 E=     -411.6404773699 steps=  633 RMS= 0.87670E-03 Markov E=    -411.6404697     t=   762316.8
Qu     187611 E=     -405.8887559021 steps=  375 RMS= 0.90035E-03 Markov E=    -411.6404774     t=   762317.8
Qu     187612 E=     -409.7426190421 steps=  694 RMS= 0.88620E-03 Markov E=    -411.6404774     t=   762320.1
Qu     187613 E=     -402.0228429685 steps=  578 RMS= 0.66088E-03 Markov E=    -409.7426190     t=   762322.0
Qu     187614 E=     -382.1767214923 steps=  650 RMS= 0.99586E-03 Markov E=    -409.7426190     t=   762324.2
Qu     187615 E=     -409.7426174822 steps=  521 RMS= 0.99872E-03 Markov E=    -409.7426190     t=   762325.7
Qu     187616 E=     -411.6404712038 steps=  366 RMS= 0.98589E-03 Markov E=    -409.7426175     t=   762326.7
Qu     187617 E=     -411.6404714354 steps=  335 RMS= 0.97483E-03 Markov E=    -411.6404712     t=   762327.6
Qu     187618 E=     -411.6404663528 steps=  299 RMS= 0.93156E-03 Markov E=    -411.6404714     t=   762328.4
Qu     187619 E=     -411.6404689609 steps=  413 RMS= 0.89191E-03 Markov E=    -411.6404664     t=   762329.6
Qu     187620 E=     -399.6344455851 steps=  521 RMS= 0.83778E-03 Markov E=    -411.6404690     t=   762331.2
Qu     187621 E=     -404.8886622921 steps=  475 RMS= 0.89680E-03 Markov E=    -411.6404690     t=   762332.6
Qu     187622 E=     -386.7692035283 steps=  767 RMS= 0.98933E-03 Markov E=    -411.6404690     t=   762335.2
Qu     187623 E=     -396.4372314950 steps=  523 RMS= 0.98185E-03 Markov E=    -411.6404690     t=   762336.9
Qu     187624 E=     -389.1503259464 steps=  777 RMS= 0.89869E-03 Markov E=    -411.6404690     t=   762339.5
Qu     187625 E=     -403.1811088907 steps=  369 RMS= 0.95563E-03 Markov E=    -411.6404690     t=   762340.5
Qu     187626 E=     -403.6466815660 steps=  665 RMS= 0.89312E-03 Markov E=    -411.6404690     t=   762342.7
Qu     187627 E=     -403.6467230466 steps=  543 RMS= 0.94066E-03 Markov E=    -411.6404690     t=   762344.4
Qu     187628 E=     -411.6404786375 steps=  421 RMS= 0.70416E-03 Markov E=    -411.6404690     t=   762345.6
Qu     187629 E=     -398.0579037133 steps=  426 RMS= 0.98261E-03 Markov E=    -411.6404786     t=   762346.8
Qu     187630 E=     -399.5380466429 steps=  791 RMS= 0.92657E-03 Markov E=    -411.6404786     t=   762349.6
Qu     187631 E=     -374.3907101478 steps=  795 RMS= 0.83212E-03 Markov E=    -411.6404786     t=   762352.4
Qu     187632 E=     -404.8886445718 steps=  299 RMS= 0.98108E-03 Markov E=    -411.6404786     t=   762353.1
Qu     187633 E=     -411.6404696801 steps=  326 RMS= 0.87600E-03 Markov E=    -411.6404786     t=   762354.0
Qu     187634 E=     -403.6321166015 steps=  735 RMS= 0.98915E-03 Markov E=    -411.6404697     t=   762356.5
Qu     187635 E=     -400.4060538365 steps=  698 RMS= 0.81732E-03 Markov E=    -411.6404697     t=   762358.9
Qu     187636 E=     -402.7491619642 steps=  379 RMS= 0.80649E-03 Markov E=    -411.6404697     t=   762359.9
Qu     187637 E=     -403.6466934187 steps=  445 RMS= 0.93812E-03 Markov E=    -411.6404697     t=   762361.2
Qu     187638 E=     -406.7536753029 steps=  802 RMS= 0.83084E-03 Markov E=    -411.6404697     t=   762364.1
Qu     187639 E=     -403.8869841029 steps=  508 RMS= 0.96815E-03 Markov E=    -411.6404697     t=   762365.6
Qu     187640 E=     -411.6404864200 steps=  989 RMS= 0.62781E-03 Markov E=    -411.6404697     t=   762369.2
Qu     187641 E=     -409.7254390639 steps=  682 RMS= 0.92944E-03 Markov E=    -411.6404864     t=   762371.5
Qu     187642 E=     -402.1892168177 steps=  451 RMS= 0.98552E-03 Markov E=    -409.7254391     t=   762372.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187643  did not converge
Qu     187643 E=   555768.1763224467 steps= 6890 RMS= 0.99423E-02 Markov E=    -409.7254391     t=   762403.5
Qu     187644 E=     -403.6467212352 steps=  493 RMS= 0.88853E-03 Markov E=    -409.7254391     t=   762404.9
Qu     187645 E=     -409.2967330527 steps=  402 RMS= 0.91969E-03 Markov E=    -409.7254391     t=   762406.1
Qu     187646 E=     -403.5793660947 steps=  659 RMS= 0.89738E-03 Markov E=    -409.7254391     t=   762408.2
Qu     187647 E=     -397.9822192362 steps=  493 RMS= 0.94902E-03 Markov E=    -409.7254391     t=   762409.6
Qu     187648 E=     -403.8413902527 steps=  478 RMS= 0.95838E-03 Markov E=    -409.7254391     t=   762411.1
Qu     187649 E=     -403.1592056896 steps=  365 RMS= 0.98431E-03 Markov E=    -409.7254391     t=   762412.0
Qu     187650 E=     -407.4778028260 steps=  327 RMS= 0.81266E-03 Markov E=    -409.7254391     t=   762412.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     187651 E=     -409.1003909522 steps=  292 RMS= 0.94638E-03 Markov E=    -407.4778028     t=   762413.6
Qu     187652 E=     -383.4340179221 steps=  738 RMS= 0.82529E-03 Markov E=    -409.1003910     t=   762416.1
Qu     187653 E=     -403.2782263126 steps=  473 RMS= 0.95431E-03 Markov E=    -409.1003910     t=   762417.4
Qu     187654 E=     -403.5606155663 steps=  412 RMS= 0.88267E-03 Markov E=    -409.1003910     t=   762418.6
Qu     187655 E=     -401.3819902979 steps=  483 RMS= 0.80350E-03 Markov E=    -409.1003910     t=   762420.0
Qu     187656 E=     -403.5606218975 steps=  616 RMS= 0.96698E-03 Markov E=    -409.1003910     t=   762422.0
Qu     187657 E=     -400.7297527790 steps=  539 RMS= 0.87021E-03 Markov E=    -409.1003910     t=   762423.7
Qu     187658 E=     -407.4778038920 steps=  638 RMS= 0.97206E-03 Markov E=    -409.1003910     t=   762425.8
Qu     187659 E=     -411.1564576036 steps=  364 RMS= 0.88666E-03 Markov E=    -409.1003910     t=   762426.8
Qu     187660 E=     -396.8169258728 steps=  590 RMS= 0.86418E-03 Markov E=    -411.1564576     t=   762428.7
Qu     187661 E=     -403.2783490786 steps=  546 RMS= 0.94089E-03 Markov E=    -411.1564576     t=   762430.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187662  did not converge
Qu     187662 E=   990013.2699387636 steps= 7758 RMS= 0.98742E-02 Markov E=    -411.1564576     t=   762465.1
Qu     187663 E=     -409.2967530632 steps=  690 RMS= 0.97771E-03 Markov E=    -411.1564576     t=   762467.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187664  did not converge
Qu     187664 E=   149809.4468219514 steps= 4430 RMS= 0.21582E-02 Markov E=    -411.1564576     t=   762487.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187665  did not converge
Qu     187665 E=     -399.7107081042 steps=  994 RMS=  2.1203     Markov E=    -411.1564576     t=   762490.8
Qu     187666 E=     -402.6132976963 steps=  502 RMS= 0.93289E-03 Markov E=    -411.1564576     t=   762492.3
Qu     187667 E=     -411.1564568546 steps=  326 RMS= 0.94032E-03 Markov E=    -411.1564576     t=   762493.1
Qu     187668 E=     -402.6132935384 steps=  427 RMS= 0.99940E-03 Markov E=    -411.1564569     t=   762494.3
Qu     187669 E=     -411.1564439550 steps=  386 RMS= 0.93301E-03 Markov E=    -411.1564569     t=   762495.4
Qu     187670 E=     -408.6464188422 steps=  444 RMS= 0.99036E-03 Markov E=    -411.1564440     t=   762496.6
Qu     187671 E=     -408.6662422708 steps=  674 RMS= 0.86051E-03 Markov E=    -408.6464188     t=   762498.9
Qu     187672 E=     -403.6726187656 steps=  983 RMS= 0.93134E-03 Markov E=    -408.6662423     t=   762502.4
Qu     187673 E=     -400.0542691602 steps=  514 RMS= 0.97034E-03 Markov E=    -408.6662423     t=   762504.0
Qu     187674 E=     -398.6275870250 steps=  489 RMS= 0.98638E-03 Markov E=    -408.6662423     t=   762505.4
WARNING - Quench  187675  did not converge
Qu     187675 E=  1458518.7236826140 steps=10000 RMS=  2.7712     Markov E=    -408.6662423     t=   762550.3
Qu     187676 E=     -402.1365729660 steps=  657 RMS= 0.98171E-03 Markov E=    -408.6662423     t=   762552.5
Qu     187677 E=     -408.6464099369 steps=  327 RMS= 0.97698E-03 Markov E=    -408.6662423     t=   762553.3
Qu     187678 E=     -393.2830449595 steps=  565 RMS= 0.99260E-03 Markov E=    -408.6464099     t=   762555.1
Qu     187679 E=     -392.8882098034 steps=  792 RMS= 0.85383E-03 Markov E=    -408.6464099     t=   762557.9
Qu     187680 E=     -408.6464037185 steps=  672 RMS= 0.96441E-03 Markov E=    -408.6464099     t=   762560.2
Qu     187681 E=     -402.9782413034 steps=  941 RMS= 0.92574E-03 Markov E=    -408.6464037     t=   762563.6
Qu     187682 E=     -386.2468980569 steps=  823 RMS= 0.86243E-03 Markov E=    -408.6464037     t=   762566.5
Qu     187683 E=     -399.1963708815 steps=  375 RMS= 0.80124E-03 Markov E=    -408.6464037     t=   762567.4
Qu     187684 E=     -402.7462134128 steps=  372 RMS= 0.68977E-03 Markov E=    -408.6464037     t=   762568.4
Qu     187685 E=     -403.8671677647 steps=  437 RMS= 0.98756E-03 Markov E=    -408.6464037     t=   762569.7
Qu     187686 E=     -397.8782159650 steps=  691 RMS= 0.94616E-03 Markov E=    -408.6464037     t=   762572.0
Qu     187687 E=     -402.1365718378 steps=  513 RMS= 0.96204E-03 Markov E=    -408.6464037     t=   762573.6
Qu     187688 E=     -407.6477288019 steps=  330 RMS= 0.94073E-03 Markov E=    -408.6464037     t=   762574.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187689  did not converge
Qu     187689 E=   426668.2010967997 steps= 7719 RMS= 0.55018E-02 Markov E=    -408.6464037     t=   762608.1
Qu     187690 E=     -408.6464014743 steps=  350 RMS= 0.89619E-03 Markov E=    -408.6464037     t=   762609.0
Qu     187691 E=     -399.6111365538 steps=  400 RMS= 0.90428E-03 Markov E=    -408.6464015     t=   762610.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187692  did not converge
Qu     187692 E=  1644851.5379221210 steps= 9001 RMS= 0.83118E-01 Markov E=    -408.6464015     t=   762650.5
Qu     187693 E=     -398.9292561373 steps=  437 RMS= 0.96693E-03 Markov E=    -408.6464015     t=   762651.7
Qu     187694 E=     -387.5992337375 steps=  837 RMS= 0.79728E-03 Markov E=    -408.6464015     t=   762654.8
Qu     187695 E=     -403.7233067133 steps=  365 RMS= 0.92807E-03 Markov E=    -408.6464015     t=   762655.7
Qu     187696 E=     -402.4145267613 steps=  574 RMS= 0.90021E-03 Markov E=    -408.6464015     t=   762657.5
Qu     187697 E=     -402.4145306007 steps=  496 RMS= 0.76988E-03 Markov E=    -408.6464015     t=   762659.0
Qu     187698 E=     -408.6464191252 steps=  637 RMS= 0.95354E-03 Markov E=    -408.6464015     t=   762661.1
Qu     187699 E=     -408.6464161115 steps=  368 RMS= 0.97882E-03 Markov E=    -408.6464191     t=   762662.1
Qu     187700 E=     -402.1363396767 steps=  507 RMS= 0.90132E-03 Markov E=    -408.6464161     t=   762663.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     187701 E=     -396.2844751316 steps=  453 RMS= 0.82411E-03 Markov E=    -408.6464161     t=   762665.0
Qu     187702 E=     -409.3027943530 steps=  355 RMS= 0.98327E-03 Markov E=    -408.6464161     t=   762665.9
Qu     187703 E=     -406.7855812204 steps=  481 RMS= 0.98102E-03 Markov E=    -409.3027944     t=   762667.4
Qu     187704 E=     -406.7854696677 steps=  395 RMS= 0.92484E-03 Markov E=    -409.3027944     t=   762668.4
Qu     187705 E=     -403.3177097705 steps=  408 RMS= 0.92903E-03 Markov E=    -409.3027944     t=   762669.6
Qu     187706 E=     -409.3027761766 steps=  320 RMS= 0.94944E-03 Markov E=    -409.3027944     t=   762670.4
Qu     187707 E=     -407.7193675141 steps=  773 RMS= 0.83180E-03 Markov E=    -409.3027762     t=   762673.1
Qu     187708 E=     -408.9324820617 steps=  351 RMS= 0.98570E-03 Markov E=    -409.3027762     t=   762674.0
Qu     187709 E=     -405.7121696886 steps=  445 RMS= 0.99935E-03 Markov E=    -408.9324821     t=   762675.3
Qu     187710 E=     -400.8987525259 steps=  792 RMS= 0.63012E-03 Markov E=    -408.9324821     t=   762678.1
Qu     187711 E=     -396.7911976969 steps=  489 RMS= 0.77907E-03 Markov E=    -408.9324821     t=   762679.5
Qu     187712 E=     -408.9324867158 steps=  552 RMS= 0.97938E-03 Markov E=    -408.9324821     t=   762681.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187713  did not converge
Qu     187713 E=  1488110.7629017970 steps= 7224 RMS= 0.10747     Markov E=    -408.9324867     t=   762714.3
Qu     187714 E=     -399.8992094595 steps=  495 RMS= 0.92926E-03 Markov E=    -408.9324867     t=   762715.7
WARNING - Quench  187715  did not converge
Qu     187715 E=   912825.6680689253 steps=10000 RMS=  2.6477     Markov E=    -408.9324867     t=   762761.2
Qu     187716 E=     -397.4590273712 steps=  717 RMS= 0.99001E-03 Markov E=    -408.9324867     t=   762763.5
Qu     187717 E=     -396.7912265126 steps=  680 RMS= 0.70018E-03 Markov E=    -408.9324867     t=   762765.9
Qu     187718 E=     -408.9324714593 steps=  315 RMS= 0.87038E-03 Markov E=    -408.9324867     t=   762766.7
Qu     187719 E=     -397.6837219554 steps=  814 RMS= 0.84433E-03 Markov E=    -408.9324715     t=   762769.5
Qu     187720 E=     -408.9324814254 steps=  323 RMS= 0.94963E-03 Markov E=    -408.9324715     t=   762770.4
Qu     187721 E=     -391.2483119545 steps=  722 RMS= 0.65338E-03 Markov E=    -408.9324814     t=   762772.8
Qu     187722 E=     -405.7121573918 steps=  361 RMS= 0.91661E-03 Markov E=    -408.9324814     t=   762773.8
Qu     187723 E=     -405.9416527003 steps=  745 RMS= 0.42699E-03 Markov E=    -408.9324814     t=   762776.3
Qu     187724 E=     -405.7121607934 steps=  442 RMS= 0.80218E-03 Markov E=    -408.9324814     t=   762777.6
Qu     187725 E=     -386.2127730491 steps=  616 RMS= 0.96038E-03 Markov E=    -405.7121608     t=   762779.6
Qu     187726 E=     -401.4707293942 steps=  408 RMS= 0.92705E-03 Markov E=    -405.7121608     t=   762780.7
WARNING - Quench  187727  did not converge
Qu     187727 E=   419333.0320879600 steps=10000 RMS=  1.2903     Markov E=    -405.7121608     t=   762824.5
Qu     187728 E=     -405.7121443992 steps=  628 RMS= 0.80672E-03 Markov E=    -405.7121608     t=   762826.6
Qu     187729 E=     -401.2784770506 steps=  755 RMS= 0.96528E-03 Markov E=    -405.7121444     t=   762829.3
Qu     187730 E=     -401.4707295568 steps=  423 RMS= 0.67638E-03 Markov E=    -405.7121444     t=   762830.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187731  did not converge
Qu     187731 E=  1068581.8413817520 steps= 8622 RMS= 0.11175     Markov E=    -405.7121444     t=   762868.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187732  did not converge
Qu     187732 E=  1063711.7137059940 steps= 6646 RMS= 0.27280E-01 Markov E=    -405.7121444     t=   762898.5
Qu     187733 E=     -405.7121592718 steps=  390 RMS= 0.95558E-03 Markov E=    -405.7121444     t=   762899.6
Qu     187734 E=     -401.4707113765 steps=  399 RMS= 0.69121E-03 Markov E=    -405.7121593     t=   762900.7
Qu     187735 E=     -402.9795743907 steps=  324 RMS= 0.96691E-03 Markov E=    -405.7121593     t=   762901.5
Qu     187736 E=     -408.9324884538 steps=  353 RMS= 0.83446E-03 Markov E=    -405.7121593     t=   762902.4
Qu     187737 E=     -408.9324842062 steps=  363 RMS= 0.88214E-03 Markov E=    -408.9324885     t=   762903.4
Qu     187738 E=     -398.7485434126 steps=  451 RMS= 0.99522E-03 Markov E=    -408.9324842     t=   762904.7
Qu     187739 E=     -408.9324688143 steps=  343 RMS= 0.61381E-03 Markov E=    -408.9324842     t=   762905.6
Qu     187740 E=     -391.4734125128 steps=  787 RMS= 0.94286E-03 Markov E=    -408.9324688     t=   762908.3
Qu     187741 E=     -408.9324651721 steps=  374 RMS= 0.93177E-03 Markov E=    -408.9324688     t=   762909.3
Qu     187742 E=     -397.9108725556 steps=  518 RMS= 0.99697E-03 Markov E=    -408.9324652     t=   762911.0
Qu     187743 E=     -408.9324931537 steps=  414 RMS= 0.99713E-03 Markov E=    -408.9324652     t=   762912.1
Qu     187744 E=     -379.5454183009 steps=  661 RMS= 0.87299E-03 Markov E=    -408.9324932     t=   762914.4
Qu     187745 E=     -405.7121173110 steps=  605 RMS= 0.76909E-03 Markov E=    -408.9324932     t=   762916.3
Qu     187746 E=     -402.3116872022 steps=  479 RMS= 0.85738E-03 Markov E=    -408.9324932     t=   762917.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187747  did not converge
Qu     187747 E=   912825.6308709076 steps= 8457 RMS= 0.44867E-01 Markov E=    -408.9324932     t=   762957.6
Qu     187748 E=     -402.5683065999 steps=  525 RMS= 0.95308E-03 Markov E=    -408.9324932     t=   762959.2
Qu     187749 E=     -382.6276045335 steps=  483 RMS= 0.93800E-03 Markov E=    -408.9324932     t=   762960.7
WARNING - Quench  187750  did not converge
Qu     187750 E=  1019782.1028676710 steps=10000 RMS= 0.40722     Markov E=    -408.9324932     t=   763005.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     187751 E=     -408.9324906095 steps=  528 RMS= 0.83186E-03 Markov E=    -408.9324932     t=   763006.7
Qu     187752 E=     -408.9324825599 steps=  427 RMS= 0.95692E-03 Markov E=    -408.9324906     t=   763007.9
Qu     187753 E=     -384.6405855929 steps=  719 RMS= 0.76971E-03 Markov E=    -408.9324826     t=   763010.4
Qu     187754 E=     -408.9324879443 steps=  350 RMS= 0.95090E-03 Markov E=    -408.9324826     t=   763011.4
Qu     187755 E=     -393.7554674258 steps=  760 RMS= 0.99253E-03 Markov E=    -408.9324879     t=   763014.0
Qu     187756 E=     -393.9892781185 steps=  583 RMS= 0.85714E-03 Markov E=    -408.9324879     t=   763015.9
Qu     187757 E=     -403.7792569568 steps=  837 RMS= 0.92297E-03 Markov E=    -408.9324879     t=   763018.9
Qu     187758 E=     -403.7792610637 steps=  739 RMS= 0.81654E-03 Markov E=    -408.9324879     t=   763021.5
Qu     187759 E=     -394.0742890199 steps=  682 RMS= 0.97322E-03 Markov E=    -408.9324879     t=   763023.9
Qu     187760 E=     -408.9324878008 steps=  354 RMS= 0.93811E-03 Markov E=    -408.9324879     t=   763024.8
Qu     187761 E=     -400.5647412131 steps=  706 RMS= 0.56818E-03 Markov E=    -408.9324878     t=   763027.2
Qu     187762 E=     -408.9324796065 steps=  698 RMS= 0.97874E-03 Markov E=    -408.9324878     t=   763029.7
Qu     187763 E=     -392.4708135524 steps=  925 RMS= 0.57257E-03 Markov E=    -408.9324796     t=   763033.0
Qu     187764 E=     -405.7120975667 steps=  729 RMS= 0.85018E-03 Markov E=    -408.9324796     t=   763035.5
Qu     187765 E=     -405.7121091850 steps=  388 RMS= 0.97718E-03 Markov E=    -408.9324796     t=   763036.6
Qu     187766 E=     -408.9324869838 steps=  322 RMS= 0.98115E-03 Markov E=    -408.9324796     t=   763037.4
Qu     187767 E=     -399.8992110598 steps=  535 RMS= 0.93603E-03 Markov E=    -408.9324870     t=   763039.1
Qu     187768 E=     -408.9324880288 steps=  366 RMS= 0.72173E-03 Markov E=    -408.9324870     t=   763040.1
Qu     187769 E=     -387.2227970954 steps=  628 RMS= 0.93337E-03 Markov E=    -408.9324880     t=   763042.1
Qu     187770 E=     -391.0807082623 steps=  717 RMS= 0.67462E-03 Markov E=    -408.9324880     t=   763044.5
Qu     187771 E=     -400.8943663912 steps=  673 RMS= 0.85858E-03 Markov E=    -408.9324880     t=   763046.8
Qu     187772 E=     -405.7121489363 steps=  712 RMS= 0.91770E-03 Markov E=    -408.9324880     t=   763049.3
Qu     187773 E=     -408.9324695107 steps=  350 RMS= 0.99806E-03 Markov E=    -408.9324880     t=   763050.3
Qu     187774 E=     -403.0672479179 steps=  527 RMS= 0.91485E-03 Markov E=    -408.9324695     t=   763051.9
Qu     187775 E=     -396.7470303453 steps=  992 RMS= 0.79888E-03 Markov E=    -408.9324695     t=   763055.4
Qu     187776 E=     -396.2026346622 steps=  720 RMS= 0.86112E-03 Markov E=    -408.9324695     t=   763057.9
Qu     187777 E=     -407.1196851982 steps=  786 RMS= 0.94358E-03 Markov E=    -408.9324695     t=   763060.8
Qu     187778 E=     -407.1196761465 steps=  442 RMS= 0.85425E-03 Markov E=    -408.9324695     t=   763062.1
Qu     187779 E=     -405.7121566321 steps=  414 RMS= 0.92478E-03 Markov E=    -408.9324695     t=   763063.3
Qu     187780 E=     -405.7121008275 steps=  431 RMS= 0.96723E-03 Markov E=    -408.9324695     t=   763064.5
Qu     187781 E=     -387.9190713592 steps=  419 RMS= 0.90595E-03 Markov E=    -408.9324695     t=   763065.7
Qu     187782 E=     -398.1006785648 steps=  807 RMS= 0.83686E-03 Markov E=    -408.9324695     t=   763068.6
Qu     187783 E=     -388.5575402046 steps=  746 RMS= 0.99885E-03 Markov E=    -408.9324695     t=   763071.1
Qu     187784 E=     -400.3489991745 steps=  444 RMS= 0.99096E-03 Markov E=    -408.9324695     t=   763072.4
Qu     187785 E=     -405.7121788342 steps=  711 RMS= 0.95514E-03 Markov E=    -408.9324695     t=   763074.9
Qu     187786 E=     -408.9324753669 steps=  341 RMS= 0.93104E-03 Markov E=    -408.9324695     t=   763075.8
Qu     187787 E=     -405.7121625340 steps=  709 RMS= 0.86242E-03 Markov E=    -408.9324754     t=   763078.2
Qu     187788 E=     -400.2526399601 steps=  930 RMS= 0.95752E-03 Markov E=    -408.9324754     t=   763081.7
Qu     187789 E=     -408.9324876385 steps=  368 RMS= 0.94826E-03 Markov E=    -408.9324754     t=   763082.7
Qu     187790 E=     -408.8393896505 steps=  444 RMS= 0.90130E-03 Markov E=    -408.9324876     t=   763084.0
Qu     187791 E=     -389.0755838839 steps=  601 RMS= 0.74150E-03 Markov E=    -408.8393897     t=   763086.0
Qu     187792 E=     -408.4397029575 steps=  391 RMS= 0.84369E-03 Markov E=    -408.8393897     t=   763087.1
Qu     187793 E=     -392.2800939525 steps=  437 RMS= 0.96390E-03 Markov E=    -408.4397030     t=   763088.3
Qu     187794 E=     -405.4846561292 steps=  405 RMS= 0.91874E-03 Markov E=    -408.4397030     t=   763089.5
Qu     187795 E=     -403.5341993550 steps=  621 RMS= 0.90081E-03 Markov E=    -408.4397030     t=   763091.5
Qu     187796 E=     -406.6329524762 steps=  475 RMS= 0.83281E-03 Markov E=    -408.4397030     t=   763092.9
Qu     187797 E=     -394.3524969763 steps=  571 RMS= 0.99354E-03 Markov E=    -408.4397030     t=   763094.8
Qu     187798 E=     -394.3074929914 steps=  367 RMS= 0.94067E-03 Markov E=    -408.4397030     t=   763095.7
Qu     187799 E=     -398.1117519849 steps=  724 RMS= 0.81078E-03 Markov E=    -408.4397030     t=   763098.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187800  did not converge
Qu     187800 E=   426671.9755293701 steps= 4710 RMS= 0.22187E-01 Markov E=    -408.4397030     t=   763119.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     187801 E=     -408.4397036923 steps=  328 RMS= 0.78237E-03 Markov E=    -408.4397030     t=   763120.7
Qu     187802 E=     -403.6802904849 steps=  335 RMS= 0.95668E-03 Markov E=    -408.4397037     t=   763121.5
Qu     187803 E=     -400.7725814431 steps=  778 RMS= 0.71552E-03 Markov E=    -408.4397037     t=   763124.3
Qu     187804 E=     -405.4850136532 steps=  720 RMS= 0.56655E-03 Markov E=    -408.4397037     t=   763126.8
Qu     187805 E=     -408.4396893057 steps=  355 RMS= 0.94732E-03 Markov E=    -408.4397037     t=   763127.7
Qu     187806 E=     -405.4846790868 steps=  478 RMS= 0.69646E-03 Markov E=    -408.4396893     t=   763129.1
Qu     187807 E=     -408.4396975827 steps=  254 RMS= 0.72380E-03 Markov E=    -408.4396893     t=   763129.8
Qu     187808 E=     -405.4846671635 steps=  598 RMS= 0.83273E-03 Markov E=    -408.4396976     t=   763131.7
Qu     187809 E=     -402.3455273663 steps=  561 RMS= 0.98444E-03 Markov E=    -408.4396976     t=   763133.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187810  did not converge
Qu     187810 E=   405171.2769694880 steps= 6749 RMS= 0.70915E-02 Markov E=    -408.4396976     t=   763164.1
Qu     187811 E=     -408.4396950643 steps=  412 RMS= 0.97480E-03 Markov E=    -408.4396976     t=   763165.3
Qu     187812 E=     -408.6055869975 steps=  323 RMS= 0.94608E-03 Markov E=    -408.4396951     t=   763166.1
Qu     187813 E=     -408.6056091216 steps=  362 RMS= 0.87260E-03 Markov E=    -408.6055870     t=   763167.1
Qu     187814 E=     -408.6056438898 steps=  721 RMS= 0.73348E-03 Markov E=    -408.6056091     t=   763169.6
Qu     187815 E=     -406.6770848066 steps=  700 RMS= 0.74667E-03 Markov E=    -408.6056439     t=   763172.1
Qu     187816 E=     -408.6056447790 steps=  802 RMS= 0.95133E-03 Markov E=    -408.6056439     t=   763175.0
WARNING - Quench  187817  did not converge
Qu     187817 E=   912825.9056222957 steps=10000 RMS= 0.48622E-01 Markov E=    -408.6056448     t=   763221.3
Qu     187818 E=     -408.6056314476 steps=  504 RMS= 0.82409E-03 Markov E=    -408.6056448     t=   763222.9
Qu     187819 E=     -334.5721162622 steps=  597 RMS= 0.93738E-03 Markov E=    -408.6056314     t=   763224.8
Qu     187820 E=     -406.2354828947 steps=  500 RMS= 0.82264E-03 Markov E=    -408.6056314     t=   763226.3
Qu     187821 E=     -408.6069760160 steps=  856 RMS= 0.32477E-03 Markov E=    -408.6056314     t=   763229.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187822  did not converge
Qu     187822 E=   971341.5297633484 steps= 6901 RMS= 0.48944E-01 Markov E=    -408.6069760     t=   763260.9
Qu     187823 E=     -404.5866671843 steps=  703 RMS= 0.97221E-03 Markov E=    -408.6069760     t=   763263.4
Qu     187824 E=     -387.1375669252 steps=  519 RMS= 0.96232E-03 Markov E=    -408.6069760     t=   763264.9
Qu     187825 E=     -408.3463576179 steps=  396 RMS= 0.85672E-03 Markov E=    -408.6069760     t=   763266.0
Qu     187826 E=     -408.3463625478 steps=  431 RMS= 0.85309E-03 Markov E=    -408.3463576     t=   763267.3
Qu     187827 E=     -408.3463468522 steps=  373 RMS= 0.99301E-03 Markov E=    -408.3463625     t=   763268.4
Qu     187828 E=     -408.3463721195 steps=  566 RMS= 0.82795E-03 Markov E=    -408.3463469     t=   763270.5
Qu     187829 E=     -410.6406818399 steps=  340 RMS= 0.95765E-03 Markov E=    -408.3463721     t=   763271.4
Qu     187830 E=     -408.3463639456 steps=  494 RMS= 0.98100E-03 Markov E=    -410.6406818     t=   763273.1
Qu     187831 E=     -401.5409216805 steps=  631 RMS= 0.90588E-03 Markov E=    -410.6406818     t=   763275.6
Qu     187832 E=     -410.6406811624 steps=  337 RMS= 0.69299E-03 Markov E=    -410.6406818     t=   763276.5
Qu     187833 E=     -408.3463357813 steps=  725 RMS= 0.75954E-03 Markov E=    -410.6406812     t=   763279.5
Qu     187834 E=     -408.6056180310 steps=  330 RMS= 0.88815E-03 Markov E=    -410.6406812     t=   763280.4
Qu     187835 E=     -408.6056300195 steps=  301 RMS= 0.97252E-03 Markov E=    -408.6056180     t=   763281.2
Qu     187836 E=     -404.5085224368 steps=  394 RMS= 0.97840E-03 Markov E=    -408.6056300     t=   763282.4
Qu     187837 E=     -408.6056386991 steps=  515 RMS= 0.76122E-03 Markov E=    -408.6056300     t=   763284.2
Qu     187838 E=     -408.6056131557 steps=  358 RMS= 0.99204E-03 Markov E=    -408.6056387     t=   763285.3
Qu     187839 E=     -398.1519134873 steps=  443 RMS= 0.94928E-03 Markov E=    -408.6056132     t=   763286.7
Qu     187840 E=     -408.6056321354 steps=  660 RMS= 0.99102E-03 Markov E=    -408.6056132     t=   763289.3
Qu     187841 E=     -386.0198801136 steps=  733 RMS= 0.99569E-03 Markov E=    -408.6056321     t=   763292.3
Qu     187842 E=     -408.6056035895 steps=  298 RMS= 0.99104E-03 Markov E=    -408.6056321     t=   763293.2
Qu     187843 E=     -395.3892721170 steps=  474 RMS= 0.79721E-03 Markov E=    -408.6056036     t=   763294.8
Qu     187844 E=     -398.1519355150 steps=  450 RMS= 0.71583E-03 Markov E=    -408.6056036     t=   763296.2
Qu     187845 E=     -400.1443016182 steps=  483 RMS= 0.75894E-03 Markov E=    -408.6056036     t=   763297.8
Qu     187846 E=     -408.6056385416 steps=  904 RMS= 0.94327E-03 Markov E=    -408.6056036     t=   763301.7
Qu     187847 E=     -382.9783129696 steps=  860 RMS= 0.43548E-03 Markov E=    -408.6056385     t=   763305.5
Qu     187848 E=     -388.5367648985 steps=  835 RMS= 0.81253E-03 Markov E=    -408.6056385     t=   763308.9
Qu     187849 E=     -408.6056329034 steps=  353 RMS= 0.98564E-03 Markov E=    -408.6056385     t=   763309.9
Qu     187850 E=     -408.6056078088 steps=  334 RMS= 0.89365E-03 Markov E=    -408.6056329     t=   763310.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     187851 E=     -406.6770798080 steps=  841 RMS= 0.77209E-03 Markov E=    -408.6056078     t=   763314.4
Qu     187852 E=     -408.6056284947 steps=  732 RMS= 0.71884E-03 Markov E=    -408.6056078     t=   763317.4
Qu     187853 E=     -394.5721565128 steps=  688 RMS= 0.88645E-03 Markov E=    -408.6056285     t=   763320.1
Qu     187854 E=     -379.4327765755 steps=  758 RMS= 0.93824E-03 Markov E=    -408.6056285     t=   763323.1
Qu     187855 E=     -408.6055948145 steps=  762 RMS= 0.65615E-03 Markov E=    -408.6056285     t=   763326.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187856  did not converge
Qu     187856 E=   426670.6137165676 steps= 7819 RMS= 0.43429E-02 Markov E=    -408.6055948     t=   763368.6
Qu     187857 E=     -398.1519345756 steps=  462 RMS= 0.96103E-03 Markov E=    -408.6055948     t=   763370.1
Qu     187858 E=     -398.1519513867 steps=  688 RMS= 0.71358E-03 Markov E=    -408.6055948     t=   763372.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187859  did not converge
Qu     187859 E=   418581.5554323504 steps= 5091 RMS= 0.10742E-01 Markov E=    -408.6055948     t=   763400.9
Qu     187860 E=     -408.3463659968 steps=  568 RMS= 0.90454E-03 Markov E=    -408.6055948     t=   763403.0
Qu     187861 E=     -408.3463689693 steps=  544 RMS= 0.84069E-03 Markov E=    -408.3463660     t=   763405.0
Qu     187862 E=     -408.5848849193 steps=  673 RMS= 0.88515E-03 Markov E=    -408.3463690     t=   763407.7
Qu     187863 E=     -404.5786995519 steps=  718 RMS= 0.85159E-03 Markov E=    -408.5848849     t=   763410.5
Qu     187864 E=     -404.5785930488 steps=  318 RMS= 0.99771E-03 Markov E=    -404.5786996     t=   763411.4
Qu     187865 E=     -410.6406650352 steps=  373 RMS= 0.90829E-03 Markov E=    -404.5785930     t=   763412.5
Qu     187866 E=     -406.5359810864 steps=  614 RMS= 0.93692E-03 Markov E=    -410.6406650     t=   763414.9
Qu     187867 E=     1578.2794597755 steps=  713 RMS= 0.89113E-03 Markov E=    -406.5359811     t=   763417.8
Qu     187868 E=     -401.2001621205 steps=  468 RMS= 0.87454E-03 Markov E=    -406.5359811     t=   763419.3
Qu     187869 E=     -406.5359737293 steps=  636 RMS= 0.89587E-03 Markov E=    -406.5359811     t=   763421.8
Qu     187870 E=     -406.5359856387 steps=  640 RMS= 0.94373E-03 Markov E=    -406.5359737     t=   763424.3
Qu     187871 E=     -406.5359841332 steps=  549 RMS= 0.96282E-03 Markov E=    -406.5359856     t=   763426.3
Qu     187872 E=     -406.5359708940 steps=  359 RMS= 0.94622E-03 Markov E=    -406.5359841     t=   763427.3
Qu     187873 E=     -408.5845138589 steps=  662 RMS= 0.83439E-03 Markov E=    -406.5359709     t=   763430.0
Qu     187874 E=     -399.6334677048 steps=  857 RMS= 0.98097E-03 Markov E=    -408.5845139     t=   763433.6
Qu     187875 E=     -402.9107517091 steps=  381 RMS= 0.95678E-03 Markov E=    -408.5845139     t=   763434.7
Qu     187876 E=     -402.9107347534 steps=  409 RMS= 0.89006E-03 Markov E=    -408.5845139     t=   763435.9
Qu     187877 E=     -405.3992466833 steps=  384 RMS= 0.82404E-03 Markov E=    -408.5845139     t=   763437.1
Qu     187878 E=     -408.5845121099 steps=  345 RMS= 0.88574E-03 Markov E=    -408.5845139     t=   763438.1
Qu     187879 E=     -406.5359729688 steps=  628 RMS= 0.74466E-03 Markov E=    -408.5845121     t=   763440.5
Qu     187880 E=     -406.5359788514 steps=  374 RMS= 0.94011E-03 Markov E=    -406.5359730     t=   763441.6
Qu     187881 E=     -399.4019648588 steps=  302 RMS= 0.85774E-03 Markov E=    -406.5359789     t=   763442.3
Qu     187882 E=     -406.5359646087 steps=  569 RMS= 0.89280E-03 Markov E=    -406.5359789     t=   763444.4
Qu     187883 E=     -406.5359267429 steps=  388 RMS= 0.94879E-03 Markov E=    -406.5359646     t=   763445.6
Qu     187884 E=     -391.6930293023 steps=  819 RMS= 0.85063E-03 Markov E=    -406.5359267     t=   763449.1
WARNING - Quench  187885  did not converge
Qu     187885 E=  1045297.4091179340 steps=10000 RMS= 0.33794     Markov E=    -406.5359267     t=   763502.9
Qu     187886 E=     -406.5359742990 steps=  488 RMS= 0.98317E-03 Markov E=    -406.5359267     t=   763504.5
Qu     187887 E=     -408.5845189270 steps=  546 RMS= 0.92694E-03 Markov E=    -406.5359743     t=   763506.5
Qu     187888 E=     -406.5359746384 steps=  326 RMS= 0.97865E-03 Markov E=    -408.5845189     t=   763507.4
Qu     187889 E=     -398.6391482725 steps=  321 RMS= 0.92311E-03 Markov E=    -408.5845189     t=   763508.3
Qu     187890 E=     -393.5627729223 steps=  607 RMS= 0.72559E-03 Markov E=    -408.5845189     t=   763510.5
Qu     187891 E=     -406.6770940569 steps=  794 RMS= 0.77585E-03 Markov E=    -408.5845189     t=   763513.9
Qu     187892 E=     -407.2134649904 steps=  332 RMS= 0.89938E-03 Markov E=    -408.5845189     t=   763514.8
Qu     187893 E=     -397.5668289946 steps=  486 RMS= 0.86402E-03 Markov E=    -408.5845189     t=   763516.4
Qu     187894 E=     -393.6938837238 steps=  416 RMS= 0.95124E-03 Markov E=    -408.5845189     t=   763517.8
Qu     187895 E=     -390.2060289366 steps=  652 RMS= 0.91826E-03 Markov E=    -408.5845189     t=   763520.4
Qu     187896 E=     -391.8316305051 steps=  464 RMS= 0.95555E-03 Markov E=    -408.5845189     t=   763521.9
Qu     187897 E=     -402.9107519294 steps=  404 RMS= 0.94908E-03 Markov E=    -408.5845189     t=   763523.1
Qu     187898 E=     -387.7929898373 steps=  663 RMS= 0.97097E-03 Markov E=    -408.5845189     t=   763525.8
Qu     187899 E=     -384.6813511399 steps=  830 RMS= 0.87456E-03 Markov E=    -408.5845189     t=   763529.3
Qu     187900 E=     -406.5359704590 steps=  404 RMS= 0.93131E-03 Markov E=    -408.5845189     t=   763530.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     187901 E=     -408.3463623329 steps=  406 RMS= 0.93760E-03 Markov E=    -408.5845189     t=   763531.8
Qu     187902 E=     -400.7217191825 steps=  372 RMS= 0.95201E-03 Markov E=    -408.3463623     t=   763532.8
Qu     187903 E=     -398.5123722990 steps= 1153 RMS= 0.93358E-03 Markov E=    -408.3463623     t=   763537.9
Qu     187904 E=     -398.5798886067 steps=  685 RMS= 0.97160E-03 Markov E=    -408.3463623     t=   763540.6
Qu     187905 E=     -408.3463763074 steps=  438 RMS= 0.92553E-03 Markov E=    -408.3463623     t=   763542.0
Qu     187906 E=     -405.5980710398 steps=  367 RMS= 0.72395E-03 Markov E=    -408.3463763     t=   763543.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187907  did not converge
Qu     187907 E=  1487967.7794699000 steps= 7238 RMS= 0.55472E-01 Markov E=    -408.3463763     t=   763582.5
Qu     187908 E=     -408.3463659787 steps=  432 RMS= 0.99559E-03 Markov E=    -408.3463763     t=   763583.8
Qu     187909 E=     -395.1793913741 steps=  618 RMS= 0.95502E-03 Markov E=    -408.3463660     t=   763586.2
Qu     187910 E=     -408.3463782228 steps=  517 RMS= 0.90327E-03 Markov E=    -408.3463660     t=   763588.0
Qu     187911 E=     -403.7643309453 steps=  436 RMS= 0.92278E-03 Markov E=    -408.3463782     t=   763589.4
Qu     187912 E=     -388.8279931090 steps=  680 RMS= 0.69561E-03 Markov E=    -408.3463782     t=   763592.0
Qu     187913 E=     -399.4722580951 steps=  599 RMS= 0.99516E-03 Markov E=    -408.3463782     t=   763594.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187914  did not converge
Qu     187914 E=     -405.7351031077 steps=  990 RMS= 0.23911E-01 Markov E=    -408.3463782     t=   763598.7
Qu     187915 E=     -403.5426647076 steps=  553 RMS= 0.93686E-03 Markov E=    -408.3463782     t=   763600.7
Qu     187916 E=     -400.0113679728 steps=  845 RMS= 0.78106E-03 Markov E=    -403.5426647     t=   763604.2
Qu     187917 E=     -399.8689508429 steps=  543 RMS= 0.97656E-03 Markov E=    -400.0113680     t=   763606.2
Qu     187918 E=     -399.8688967510 steps=  432 RMS= 0.94183E-03 Markov E=    -399.8689508     t=   763607.6
Qu     187919 E=     -398.0863285412 steps=  518 RMS= 0.88945E-03 Markov E=    -399.8688968     t=   763609.4
Qu     187920 E=     -400.1396493181 steps=  757 RMS= 0.76365E-03 Markov E=    -399.8688968     t=   763612.5
Qu     187921 E=     -393.8906149876 steps=  551 RMS= 0.99658E-03 Markov E=    -400.1396493     t=   763614.5
Qu     187922 E=     -399.8687376030 steps=  418 RMS= 0.96638E-03 Markov E=    -400.1396493     t=   763615.8
Qu     187923 E=     -399.8707259359 steps=  519 RMS= 0.97236E-03 Markov E=    -400.1396493     t=   763617.6
Qu     187924 E=     -400.3215418956 steps=  649 RMS= 0.86125E-03 Markov E=    -399.8707259     t=   763620.2
Qu     187925 E=     -405.6704708341 steps=  429 RMS= 0.98276E-03 Markov E=    -400.3215419     t=   763621.5
Qu     187926 E=     -406.0423100728 steps=  562 RMS= 0.85073E-03 Markov E=    -405.6704708     t=   763623.6
Qu     187927 E=     -406.0411620330 steps=  424 RMS= 0.93128E-03 Markov E=    -406.0423101     t=   763624.9
Qu     187928 E=     -404.5508373423 steps=  373 RMS= 0.80534E-03 Markov E=    -406.0411620     t=   763626.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187929  did not converge
Qu     187929 E=     -392.1598373210 steps=  996 RMS= 0.20157E-01 Markov E=    -406.0411620     t=   763630.4
Qu     187930 E=     -406.0411454879 steps=  383 RMS= 0.89568E-03 Markov E=    -406.0411620     t=   763631.6
Qu     187931 E=     -401.1283016056 steps=  408 RMS= 0.91478E-03 Markov E=    -406.0411455     t=   763632.8
Qu     187932 E=     -407.9580856779 steps=  709 RMS= 0.99489E-03 Markov E=    -406.0411455     t=   763635.7
Qu     187933 E=     -406.0894074969 steps=  400 RMS= 0.95354E-03 Markov E=    -407.9580857     t=   763636.8
Qu     187934 E=     3307.7144005403 steps=  642 RMS= 0.92115E-03 Markov E=    -407.9580857     t=   763639.0
Qu     187935 E=     -407.9942767442 steps=  848 RMS= 0.90581E-03 Markov E=    -407.9580857     t=   763642.0
Qu     187936 E=     -407.8859127408 steps=  529 RMS= 0.97188E-03 Markov E=    -407.9942767     t=   763643.9
Qu     187937 E=     -407.8859217093 steps=  522 RMS= 0.83088E-03 Markov E=    -407.8859127     t=   763645.7
Qu     187938 E=     -407.8858745581 steps=  268 RMS= 0.96146E-03 Markov E=    -407.8859217     t=   763646.4
Qu     187939 E=     -406.0411668261 steps=  451 RMS= 0.84747E-03 Markov E=    -407.8858746     t=   763647.9
Qu     187940 E=     -374.4282786882 steps=  944 RMS= 0.84434E-03 Markov E=    -407.8858746     t=   763652.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187941  did not converge
Qu     187941 E=  1063710.6021513310 steps= 6083 RMS= 0.14662E-01 Markov E=    -407.8858746     t=   763685.6
Qu     187942 E=     -407.8357913253 steps=  729 RMS= 0.89310E-03 Markov E=    -407.8858746     t=   763688.6
Qu     187943 E=     -406.0894122199 steps=  414 RMS= 0.87957E-03 Markov E=    -407.8357913     t=   763689.8
Qu     187944 E=     -407.8916309128 steps=  677 RMS= 0.74871E-03 Markov E=    -406.0894122     t=   763692.5
Qu     187945 E=     -406.0893948264 steps=  349 RMS= 0.95065E-03 Markov E=    -407.8916309     t=   763693.5
Qu     187946 E=     -405.7294157245 steps=  355 RMS= 0.90997E-03 Markov E=    -406.0893948     t=   763694.5
Qu     187947 E=     -403.6104527213 steps=  537 RMS= 0.92261E-03 Markov E=    -405.7294157     t=   763696.4
Qu     187948 E=     -401.1962552739 steps=  358 RMS= 0.93620E-03 Markov E=    -405.7294157     t=   763697.4
Qu     187949 E=     -395.6687894772 steps=  799 RMS= 0.66882E-03 Markov E=    -405.7294157     t=   763700.9
Qu     187950 E=     -405.7294579482 steps=  386 RMS= 0.82046E-03 Markov E=    -405.7294157     t=   763702.0
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     187951 E=     -402.1434909257 steps=  421 RMS= 0.96516E-03 Markov E=    -405.7294579     t=   763703.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187952  did not converge
Qu     187952 E=   407371.1791907725 steps= 3526 RMS= 0.15309E-01 Markov E=    -405.7294579     t=   763722.3
Qu     187953 E=     -403.1396004643 steps=  488 RMS= 0.80681E-03 Markov E=    -405.7294579     t=   763723.9
Qu     187954 E=     -392.1406311014 steps=  659 RMS= 0.62465E-03 Markov E=    -405.7294579     t=   763726.5
Qu     187955 E=     -398.9752611199 steps=  414 RMS= 0.84577E-03 Markov E=    -405.7294579     t=   763727.7
Qu     187956 E=     -391.7055910720 steps=  730 RMS= 0.73375E-03 Markov E=    -405.7294579     t=   763730.7
Qu     187957 E=     -390.3477389273 steps=  396 RMS= 0.96426E-03 Markov E=    -405.7294579     t=   763731.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187958  did not converge
Qu     187958 E=  1070586.9476356790 steps= 3654 RMS= 0.15041E-01 Markov E=    -405.7294579     t=   763751.3
Qu     187959 E=     -401.3684702489 steps=  506 RMS= 0.96681E-03 Markov E=    -405.7294579     t=   763753.0
Qu     187960 E=     -403.1395981304 steps=  488 RMS= 0.99883E-03 Markov E=    -405.7294579     t=   763754.6
Qu     187961 E=     -402.2216552014 steps=  462 RMS= 0.90784E-03 Markov E=    -405.7294579     t=   763756.1
Qu     187962 E=     -400.6392099148 steps=  467 RMS= 0.86508E-03 Markov E=    -402.2216552     t=   763757.6
Qu     187963 E=     -390.9946924676 steps=  542 RMS= 0.78487E-03 Markov E=    -402.2216552     t=   763759.6
Qu     187964 E=     -403.3902679423 steps=  394 RMS= 0.93834E-03 Markov E=    -402.2216552     t=   763760.7
Qu     187965 E=     -401.3591400513 steps=  339 RMS= 0.95937E-03 Markov E=    -403.3902679     t=   763761.6
Qu     187966 E=     3317.1708556146 steps=  815 RMS= 0.63282E-03 Markov E=    -403.3902679     t=   763765.0
Qu     187967 E=     -404.1902153033 steps=  571 RMS= 0.99673E-03 Markov E=    -403.3902679     t=   763767.0
Qu     187968 E=     2081.0261605213 steps=  566 RMS= 0.78020E-03 Markov E=    -404.1902153     t=   763769.1
Qu     187969 E=     -401.9740348332 steps=  416 RMS= 0.96879E-03 Markov E=    -404.1902153     t=   763770.3
Qu     187970 E=     -404.1901372575 steps=  378 RMS= 0.97409E-03 Markov E=    -404.1902153     t=   763771.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  187971  did not converge
Qu     187971 E=   556683.9035362705 steps= 7172 RMS= 0.65078E-01 Markov E=    -404.1901373     t=   763810.6
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     187972 E=     -404.1901698216 steps=  561 RMS= 0.87181E-03 Markov E=    -404.1901373     t=   763812.7
Qu     187973 E=     -376.0361472543 steps=  568 RMS= 0.78462E-03 Markov E=    -404.1901698     t=   763814.8
Qu     187974 E=     -404.1901716139 steps=  323 RMS= 0.82356E-03 Markov E=    -404.1901698     t=   763815.7
Qu     187975 E=     -389.6116261375 steps=  692 RMS= 0.71225E-03 Markov E=    -404.1901716     t=   763818.5
Qu     187976 E=     -400.6391916954 steps=  447 RMS= 0.89842E-03 Markov E=    -404.1901716     t=   763820.0
Qu     187977 E=     -402.5814509457 steps=  868 RMS= 0.81858E-03 Markov E=    -404.1901716     t=   763823.5
Qu     187978 E=     -400.6040996683 steps=  360 RMS= 0.85382E-03 Markov E=    -402.5814509     t=   763824.5
WARNING - Quench  187979  did not converge
Qu     187979 E=  1455097.8010119470 steps=10000 RMS=  4.9380     Markov E=    -402.5814509     t=   763879.4
Qu     187980 E=     -394.5173188986 steps= 1136 RMS= 0.71295E-03 Markov E=    -402.5814509     t=   763884.8
Qu     187981 E=     -404.5508428135 steps=  551 RMS= 0.85141E-03 Markov E=    -402.5814509     t=   763886.8
Qu     187982 E=     -404.5752802546 steps=  552 RMS= 0.99464E-03 Markov E=    -404.5508428     t=   763888.7
Qu     187983 E=     -406.1176780810 steps=  799 RMS= 0.65357E-03 Markov E=    -404.5752803     t=   763892.0
Qu     187984 E=     -406.0893859675 steps=  371 RMS= 0.74073E-03 Markov E=    -406.1176781     t=   763893.1
Qu     187985 E=     -406.0894100247 steps=  333 RMS= 0.87243E-03 Markov E=    -406.0893860     t=   763894.0
Qu     187986 E=     -401.5480680380 steps=  605 RMS= 0.90188E-03 Markov E=    -406.0894100     t=   763896.3
Qu     187987 E=     -407.9096555497 steps=  658 RMS= 0.89863E-03 Markov E=    -406.0894100     t=   763899.0
Qu     187988 E=     -406.5528076544 steps=  612 RMS= 0.92951E-03 Markov E=    -407.9096555     t=   763901.3
Qu     187989 E=     -402.4193055518 steps=  504 RMS= 0.99598E-03 Markov E=    -407.9096555     t=   763903.0
Qu     187990 E=     -378.0629721880 steps=  581 RMS= 0.97448E-03 Markov E=    -407.9096555     t=   763905.1
Qu     187991 E=     -402.0102955875 steps=  453 RMS= 0.90385E-03 Markov E=    -407.9096555     t=   763906.5
Qu     187992 E=     -391.5216884704 steps=  554 RMS= 0.82558E-03 Markov E=    -407.9096555     t=   763908.6
Qu     187993 E=     -395.0402803006 steps=  514 RMS= 0.64329E-03 Markov E=    -407.9096555     t=   763910.3
Qu     187994 E=     -407.8963887853 steps=  483 RMS= 0.84955E-03 Markov E=    -407.9096555     t=   763912.0
Qu     187995 E=     -397.1151822600 steps=  514 RMS= 0.89662E-03 Markov E=    -407.8963888     t=   763913.8
Qu     187996 E=     -407.8859033508 steps=  372 RMS= 0.96815E-03 Markov E=    -407.8963888     t=   763914.9
Qu     187997 E=     -388.5974045406 steps=  582 RMS= 0.74932E-03 Markov E=    -407.8859034     t=   763917.0
Qu     187998 E=     -401.1282910641 steps=  768 RMS= 0.79968E-03 Markov E=    -407.8859034     t=   763920.3
Qu     187999 E=     -401.0458682865 steps=  400 RMS= 0.98667E-03 Markov E=    -407.8859034     t=   763921.5
Qu     188000 E=     -395.5315252695 steps=  603 RMS= 0.97487E-03 Markov E=    -407.8859034     t=   763923.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     188001 E=     -407.8859039528 steps=  353 RMS= 0.99319E-03 Markov E=    -407.8859034     t=   763924.9
Qu     188002 E=     -398.1519971232 steps=  436 RMS= 0.86860E-03 Markov E=    -407.8859040     t=   763926.2
Qu     188003 E=     -406.0411626292 steps=  335 RMS= 0.87173E-03 Markov E=    -407.8859040     t=   763927.2
Qu     188004 E=     -402.4192579469 steps=  460 RMS= 0.95369E-03 Markov E=    -407.8859040     t=   763928.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188005  did not converge
Qu     188005 E=   912824.2451668283 steps= 9632 RMS= 0.30318E-01 Markov E=    -407.8859040     t=   763983.4
Qu     188006 E=     -401.1283049911 steps=  451 RMS= 0.84691E-03 Markov E=    -407.8859040     t=   763984.8
Qu     188007 E=     -406.0894073178 steps=  436 RMS= 0.98545E-03 Markov E=    -407.8859040     t=   763986.2
Qu     188008 E=     -389.8726128471 steps=  432 RMS= 0.88123E-03 Markov E=    -406.0894073     t=   763987.6
Qu     188009 E=     -382.8152838467 steps=  546 RMS= 0.98407E-03 Markov E=    -406.0894073     t=   763989.6
Qu     188010 E=     -401.4609912333 steps=  453 RMS= 0.91372E-03 Markov E=    -406.0894073     t=   763991.0
Qu     188011 E=     -403.4455100564 steps=  376 RMS= 0.97055E-03 Markov E=    -406.0894073     t=   763992.1
Qu     188012 E=     -400.7843256903 steps=  430 RMS= 0.92307E-03 Markov E=    -403.4455101     t=   763993.5
Qu     188013 E=     2080.6263068026 steps=  868 RMS= 0.64983E-03 Markov E=    -400.7843257     t=   763997.2
Qu     188014 E=     -406.0893962249 steps=  461 RMS= 0.95835E-03 Markov E=    -400.7843257     t=   763998.7
Qu     188015 E=     -407.8865316731 steps=  693 RMS= 0.71411E-03 Markov E=    -406.0893962     t=   764001.6
Qu     188016 E=     -401.9233254394 steps=  718 RMS= 0.70957E-03 Markov E=    -407.8865317     t=   764004.5
Qu     188017 E=     -407.8901818184 steps=  518 RMS= 0.97436E-03 Markov E=    -407.8865317     t=   764006.4
Qu     188018 E=     -384.9467618379 steps=  542 RMS= 0.98983E-03 Markov E=    -407.8901818     t=   764008.4
Qu     188019 E=     -403.5189831830 steps=  590 RMS= 0.88483E-03 Markov E=    -407.8901818     t=   764010.7
Qu     188020 E=     -403.4650141001 steps=  811 RMS= 0.87139E-03 Markov E=    -407.8901818     t=   764014.0
Qu     188021 E=     -408.2989910333 steps=  364 RMS= 0.87880E-03 Markov E=    -407.8901818     t=   764015.1
Qu     188022 E=     -394.0077329998 steps=  438 RMS= 0.99005E-03 Markov E=    -408.2989910     t=   764016.5
Qu     188023 E=     -406.1437303678 steps=  419 RMS= 0.89358E-03 Markov E=    -408.2989910     t=   764017.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188024  did not converge
Qu     188024 E=   426670.8629683525 steps= 8375 RMS= 0.43546E-02 Markov E=    -408.2989910     t=   764065.0
Qu     188025 E=     -402.8964300088 steps=  647 RMS= 0.93140E-03 Markov E=    -408.2989910     t=   764067.6
Qu     188026 E=     -395.6745281260 steps=  480 RMS= 0.89613E-03 Markov E=    -408.2989910     t=   764069.3
Qu     188027 E=     -408.2989820553 steps=  450 RMS= 0.98078E-03 Markov E=    -408.2989910     t=   764070.7
Qu     188028 E=     -402.8870713375 steps=  537 RMS= 0.78149E-03 Markov E=    -408.2989821     t=   764072.7
Qu     188029 E=     -408.2990109454 steps=  424 RMS= 0.61946E-03 Markov E=    -408.2989821     t=   764074.0
Qu     188030 E=     -408.2989933482 steps=  367 RMS= 0.95439E-03 Markov E=    -408.2990109     t=   764075.1
Qu     188031 E=     -406.1437272504 steps=  555 RMS= 0.87454E-03 Markov E=    -408.2989933     t=   764077.1
Qu     188032 E=     -401.0284562838 steps= 1103 RMS= 0.70986E-03 Markov E=    -408.2989933     t=   764082.1
Qu     188033 E=     -408.2989483176 steps=  324 RMS= 0.94788E-03 Markov E=    -408.2989933     t=   764083.0
Qu     188034 E=     -402.4190708413 steps=  385 RMS= 0.98972E-03 Markov E=    -408.2989483     t=   764084.2
Qu     188035 E=     -393.4138508368 steps=  622 RMS= 0.97826E-03 Markov E=    -408.2989483     t=   764086.6
Qu     188036 E=     -402.4190756087 steps=  353 RMS= 0.91654E-03 Markov E=    -408.2989483     t=   764087.6
Qu     188037 E=     -397.7243318247 steps=  465 RMS= 0.98293E-03 Markov E=    -408.2989483     t=   764089.1
Qu     188038 E=     -390.8000565107 steps=  678 RMS= 0.68095E-03 Markov E=    -408.2989483     t=   764091.8
Qu     188039 E=     -408.2989949287 steps=  392 RMS= 0.96981E-03 Markov E=    -408.2989483     t=   764092.9
Qu     188040 E=     -408.2990053990 steps=  588 RMS= 0.77001E-03 Markov E=    -408.2989949     t=   764095.2
Qu     188041 E=     -408.2990023254 steps=  607 RMS= 0.98383E-03 Markov E=    -408.2990054     t=   764097.5
Qu     188042 E=     -406.1437319598 steps=  471 RMS= 0.93071E-03 Markov E=    -408.2990023     t=   764099.1
Qu     188043 E=     -394.8973496799 steps=  565 RMS= 0.94767E-03 Markov E=    -408.2990023     t=   764101.2
Qu     188044 E=     -408.2990006614 steps=  396 RMS= 0.88704E-03 Markov E=    -408.2990023     t=   764102.4
Qu     188045 E=     -408.2990071456 steps=  416 RMS= 0.79940E-03 Markov E=    -408.2990007     t=   764103.7
Qu     188046 E=     -406.1559499339 steps=  638 RMS= 0.96585E-03 Markov E=    -408.2990071     t=   764106.1
Qu     188047 E=     -406.1437295250 steps=  392 RMS= 0.97500E-03 Markov E=    -408.2990071     t=   764107.3
Qu     188048 E=     -406.1437317837 steps=  658 RMS= 0.94921E-03 Markov E=    -408.2990071     t=   764109.9
Qu     188049 E=     -406.1436690587 steps=  369 RMS= 0.94858E-03 Markov E=    -406.1437318     t=   764110.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188050  did not converge
Qu     188050 E=   414168.5061234792 steps= 9796 RMS= 0.15276E-01 Markov E=    -406.1436691     t=   764166.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     188051 E=     -392.7121713498 steps=  907 RMS= 0.62823E-03 Markov E=    -406.1436691     t=   764170.1
Qu     188052 E=     -401.5480704341 steps=  520 RMS= 0.83129E-03 Markov E=    -406.1436691     t=   764171.9
Qu     188053 E=     -398.0840890473 steps=  746 RMS= 0.82873E-03 Markov E=    -406.1436691     t=   764175.0
Qu     188054 E=     -406.1578311158 steps=  648 RMS= 0.72227E-03 Markov E=    -406.1436691     t=   764177.5
Qu     188055 E=     -406.1436991044 steps=  413 RMS= 0.95802E-03 Markov E=    -406.1578311     t=   764178.8
Qu     188056 E=     -401.0284530399 steps=  783 RMS= 0.87051E-03 Markov E=    -406.1436991     t=   764182.0
Qu     188057 E=     -403.3241062263 steps=  468 RMS= 0.95232E-03 Markov E=    -401.0284530     t=   764183.6
Qu     188058 E=     -401.9232834455 steps=  478 RMS= 0.86088E-03 Markov E=    -403.3241062     t=   764185.2
Qu     188059 E=     -406.1437219269 steps=  503 RMS= 0.88583E-03 Markov E=    -401.9232834     t=   764186.9
Qu     188060 E=     -393.0494395688 steps=  890 RMS= 0.85623E-03 Markov E=    -406.1437219     t=   764190.8
Qu     188061 E=     -408.2894796629 steps=  495 RMS= 0.90662E-03 Markov E=    -406.1437219     t=   764192.4
Qu     188062 E=     -406.1437352827 steps=  433 RMS= 0.75404E-03 Markov E=    -408.2894797     t=   764193.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188063  did not converge
Qu     188063 E=   407367.9828874104 steps= 8531 RMS= 0.56398E-02 Markov E=    -406.1437353     t=   764232.6
Qu     188064 E=     -403.3336107102 steps=  615 RMS= 0.98838E-03 Markov E=    -406.1437353     t=   764234.6
Qu     188065 E=     -399.3736262248 steps=  437 RMS= 0.97478E-03 Markov E=    -406.1437353     t=   764235.8
Qu     188066 E=     -395.9160787274 steps=  628 RMS= 0.97281E-03 Markov E=    -406.1437353     t=   764237.9
Qu     188067 E=     -408.2990054747 steps=  474 RMS= 0.88521E-03 Markov E=    -406.1437353     t=   764239.3
Qu     188068 E=     -408.2990032737 steps=  489 RMS= 0.78170E-03 Markov E=    -408.2990055     t=   764240.8
Qu     188069 E=     -408.3094706020 steps=  596 RMS= 0.93255E-03 Markov E=    -408.2990033     t=   764242.7
Qu     188070 E=     -408.2990039972 steps=  485 RMS= 0.94295E-03 Markov E=    -408.3094706     t=   764244.2
Qu     188071 E=     -408.2989746391 steps=  475 RMS= 0.94651E-03 Markov E=    -408.2990040     t=   764245.6
Qu     188072 E=     -403.7370498711 steps=  709 RMS= 0.90828E-03 Markov E=    -408.2989746     t=   764248.0
WARNING - Quench  188073  did not converge
Qu     188073 E=  2095177.3364474760 steps=10000 RMS=  6.2476     Markov E=    -408.2989746     t=   764293.7
TRP  11 in SEG  1 has failed the amide bond check with angle70.045 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     188074 E=     -406.5968884859 steps=  826 RMS= 0.70747E-03 Markov E=    -408.2989746     t=   764296.6
Qu     188075 E=     -401.3932118840 steps=  673 RMS= 0.75162E-03 Markov E=    -406.5968885     t=   764298.9
Qu     188076 E=     -404.1675820492 steps=  480 RMS= 0.10000E-02 Markov E=    -406.5968885     t=   764300.3
Qu     188077 E=     -392.9064465451 steps=  714 RMS= 0.74544E-03 Markov E=    -404.1675820     t=   764302.8
Qu     188078 E=     -393.4270858181 steps=  491 RMS= 0.96096E-03 Markov E=    -404.1675820     t=   764304.2
Qu     188079 E=     -406.9497975502 steps=  533 RMS= 0.82966E-03 Markov E=    -404.1675820     t=   764305.9
Qu     188080 E=     -406.0575419614 steps=  768 RMS= 0.96691E-03 Markov E=    -406.9497976     t=   764308.5
Qu     188081 E=     -398.5715278484 steps=  717 RMS= 0.97305E-03 Markov E=    -406.9497976     t=   764311.0
Qu     188082 E=     -395.3167685193 steps=  650 RMS= 0.94130E-03 Markov E=    -406.9497976     t=   764313.1
Qu     188083 E=     -390.5491993868 steps=  713 RMS= 0.91730E-03 Markov E=    -406.9497976     t=   764315.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188084  did not converge
Qu     188084 E=  1011016.8093384170 steps= 8278 RMS= 0.19517E-01 Markov E=    -406.9497976     t=   764353.2
Qu     188085 E=     -396.8593805838 steps=  667 RMS= 0.91070E-03 Markov E=    -406.9497976     t=   764355.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188086  did not converge
Qu     188086 E=   565930.5774396749 steps= 5848 RMS= 0.14841E-01 Markov E=    -406.9497976     t=   764381.6
Qu     188087 E=     -405.3174450232 steps=  360 RMS= 0.91014E-03 Markov E=    -406.9497976     t=   764382.6
Qu     188088 E=     -399.1252641869 steps=  524 RMS= 0.90022E-03 Markov E=    -406.9497976     t=   764384.2
Qu     188089 E=     -406.9498290666 steps=  420 RMS= 0.80796E-03 Markov E=    -406.9497976     t=   764385.4
Qu     188090 E=     -405.0867496535 steps=  401 RMS= 0.89752E-03 Markov E=    -406.9498291     t=   764386.5
Qu     188091 E=     -391.5120776951 steps=  997 RMS= 0.54865E-03 Markov E=    -406.9498291     t=   764390.0
Qu     188092 E=     -398.5715386578 steps=  553 RMS= 0.97090E-03 Markov E=    -406.9498291     t=   764391.7
Qu     188093 E=     -406.9498187404 steps=  416 RMS= 0.97654E-03 Markov E=    -406.9498291     t=   764392.9
Qu     188094 E=     -392.6763802322 steps=  504 RMS= 0.74797E-03 Markov E=    -406.9498187     t=   764394.4
Qu     188095 E=     -395.7888266325 steps=  473 RMS= 0.97293E-03 Markov E=    -406.9498187     t=   764395.8
Qu     188096 E=     -401.2319066375 steps=  722 RMS= 0.92341E-03 Markov E=    -406.9498187     t=   764398.4
Qu     188097 E=     -395.2765014395 steps=  720 RMS= 0.91005E-03 Markov E=    -406.9498187     t=   764400.8
WARNING - Quench  188098  did not converge
Qu     188098 E=   971345.8915909152 steps=10000 RMS= 0.56611     Markov E=    -406.9498187     t=   764445.9
Qu     188099 E=     -393.6196966850 steps=  803 RMS= 0.94452E-03 Markov E=    -406.9498187     t=   764448.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188100  did not converge
Qu     188100 E=  1045302.1410111480 steps= 8579 RMS= 0.16748E-01 Markov E=    -406.9498187     t=   764486.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     188101 E=     -402.7079512576 steps=  847 RMS= 0.59821E-03 Markov E=    -406.9498187     t=   764489.6
Qu     188102 E=     -402.7079414275 steps=  468 RMS= 0.95907E-03 Markov E=    -402.7079513     t=   764491.0
Qu     188103 E=     -402.7078152963 steps=  466 RMS= 0.82291E-03 Markov E=    -402.7079414     t=   764492.4
Qu     188104 E=     -389.6780952445 steps=  568 RMS= 0.75791E-03 Markov E=    -402.7078153     t=   764494.2
Qu     188105 E=     -387.4333808437 steps=  696 RMS= 0.89914E-03 Markov E=    -402.7078153     t=   764496.5
Qu     188106 E=     -410.7059813468 steps=  909 RMS= 0.75810E-03 Markov E=    -402.7078153     t=   764499.7
Qu     188107 E=     -391.6169529756 steps=  833 RMS= 0.74836E-03 Markov E=    -410.7059813     t=   764502.6
Qu     188108 E=     -410.7331992254 steps=  677 RMS= 0.97748E-03 Markov E=    -410.7059813     t=   764504.9
Qu     188109 E=     -410.7331869314 steps=  405 RMS= 0.94026E-03 Markov E=    -410.7331992     t=   764506.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188110  did not converge
Qu     188110 E=   606118.1653216849 steps= 9290 RMS= 0.61381E-01 Markov E=    -410.7331869     t=   764546.1
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     188111 E=     -394.4499103381 steps=  606 RMS= 0.99535E-03 Markov E=    -410.7331869     t=   764548.0
Qu     188112 E=     -410.7331893704 steps=  467 RMS= 0.97369E-03 Markov E=    -410.7331869     t=   764549.4
Qu     188113 E=     -401.3098876055 steps=  751 RMS= 0.94958E-03 Markov E=    -410.7331894     t=   764551.9
Qu     188114 E=     -410.7331917578 steps=  404 RMS= 0.93069E-03 Markov E=    -410.7331894     t=   764553.0
Qu     188115 E=     -408.5825335933 steps=  531 RMS= 0.84464E-03 Markov E=    -410.7331918     t=   764554.7
Qu     188116 E=     -393.3349400481 steps=  782 RMS= 0.96643E-03 Markov E=    -410.7331918     t=   764557.4
Qu     188117 E=     -408.4302879390 steps=  596 RMS= 0.97530E-03 Markov E=    -410.7331918     t=   764559.3
Qu     188118 E=     -410.7331995423 steps=  510 RMS= 0.84824E-03 Markov E=    -410.7331918     t=   764560.9
Qu     188119 E=     -410.7331872675 steps=  303 RMS= 0.84940E-03 Markov E=    -410.7331995     t=   764561.7
Qu     188120 E=     -408.5825284207 steps=  438 RMS= 0.64528E-03 Markov E=    -410.7331873     t=   764562.9
Qu     188121 E=     -397.0922036834 steps=  654 RMS= 0.69725E-03 Markov E=    -410.7331873     t=   764565.1
Qu     188122 E=     -394.7906397130 steps=  513 RMS= 0.95994E-03 Markov E=    -410.7331873     t=   764566.7
Qu     188123 E=     -410.7331758094 steps=  339 RMS= 0.93818E-03 Markov E=    -410.7331873     t=   764567.6
Qu     188124 E=     -394.2569034800 steps=  699 RMS= 0.93527E-03 Markov E=    -410.7331758     t=   764569.8
Qu     188125 E=     -410.7332011298 steps=  567 RMS= 0.78753E-03 Markov E=    -410.7331758     t=   764571.7
Qu     188126 E=     -401.4843987393 steps=  701 RMS= 0.90223E-03 Markov E=    -410.7332011     t=   764574.0
Qu     188127 E=     -403.4523947876 steps=  559 RMS= 0.90599E-03 Markov E=    -410.7332011     t=   764575.8
Qu     188128 E=     -388.6055244733 steps=  617 RMS= 0.98028E-03 Markov E=    -410.7332011     t=   764577.8
Qu     188129 E=     -402.6995005660 steps=  350 RMS= 0.84136E-03 Markov E=    -410.7332011     t=   764578.7
Qu     188130 E=     -398.0826082036 steps=  632 RMS= 0.99539E-03 Markov E=    -410.7332011     t=   764580.7
Qu     188131 E=     -410.7331916694 steps=  415 RMS= 0.93374E-03 Markov E=    -410.7332011     t=   764581.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188132  did not converge
Qu     188132 E=   971898.4957543395 steps= 6206 RMS= 0.34756E-01 Markov E=    -410.7331917     t=   764609.5
Qu     188133 E=     -385.8780784313 steps=  647 RMS= 0.70041E-03 Markov E=    -410.7331917     t=   764611.5
Qu     188134 E=     -403.2093901207 steps=  552 RMS= 0.96783E-03 Markov E=    -410.7331917     t=   764613.2
Qu     188135 E=     -393.8134101640 steps=  647 RMS= 0.94549E-03 Markov E=    -410.7331917     t=   764615.3
Qu     188136 E=     -403.2093428012 steps=  597 RMS= 0.90271E-03 Markov E=    -410.7331917     t=   764617.2
WARNING - Quench  188137  did not converge
Qu     188137 E=   419316.6279898346 steps=10000 RMS= 0.25334     Markov E=    -410.7331917     t=   764660.1
WARNING - Quench  188138  did not converge
Qu     188138 E=   405316.1711394462 steps=10000 RMS= 0.26453     Markov E=    -410.7331917     t=   764702.9
Qu     188139 E=     -403.2094233170 steps=  508 RMS= 0.82852E-03 Markov E=    -410.7331917     t=   764704.5
Qu     188140 E=     -410.7331636167 steps=  427 RMS= 0.99483E-03 Markov E=    -410.7331917     t=   764705.7
Qu     188141 E=     -410.7331875931 steps=  406 RMS= 0.95533E-03 Markov E=    -410.7331636     t=   764706.8
Qu     188142 E=     3311.7040655784 steps=  708 RMS= 0.92904E-03 Markov E=    -410.7331876     t=   764709.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188143  did not converge
Qu     188143 E= 66344713.7181160500 steps= 2247 RMS=  8.9004     Markov E=    -410.7331876     t=   764719.9
Qu     188144 E=     -410.7332002852 steps=  646 RMS= 0.67200E-03 Markov E=    -410.7331876     t=   764722.1
Qu     188145 E=     -403.2093874054 steps=  576 RMS= 0.87953E-03 Markov E=    -410.7332003     t=   764723.9
Qu     188146 E=     -410.7331756140 steps=  430 RMS= 0.94618E-03 Markov E=    -410.7332003     t=   764725.2
Qu     188147 E=     -410.7331933904 steps=  420 RMS= 0.91054E-03 Markov E=    -410.7331756     t=   764726.4
Qu     188148 E=     -410.7331842125 steps=  589 RMS= 0.98378E-03 Markov E=    -410.7331934     t=   764728.3
Qu     188149 E=     -400.6152792866 steps=  984 RMS= 0.72732E-03 Markov E=    -410.7331842     t=   764731.6
Qu     188150 E=     -410.7349383960 steps=  695 RMS= 0.85703E-03 Markov E=    -410.7331842     t=   764733.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     188151 E=     -410.7417393420 steps=  562 RMS= 0.96152E-03 Markov E=    -410.7349384     t=   764735.7
Qu     188152 E=     -382.4264340218 steps=  727 RMS= 0.91291E-03 Markov E=    -410.7417393     t=   764738.2
WARNING - Quench  188153  did not converge
Qu     188153 E=   971337.7940747476 steps=10000 RMS= 0.70432     Markov E=    -410.7417393     t=   764782.7
Qu     188154 E=     -407.5811341713 steps=  350 RMS= 0.78777E-03 Markov E=    -410.7417393     t=   764783.6
Qu     188155 E=     -394.6956065685 steps=  929 RMS= 0.84062E-03 Markov E=    -410.7417393     t=   764786.9
Qu     188156 E=     -387.6175903053 steps=  829 RMS= 0.68341E-03 Markov E=    -410.7417393     t=   764789.8
Qu     188157 E=     -407.3619824217 steps=  439 RMS= 0.97080E-03 Markov E=    -410.7417393     t=   764791.0
Qu     188158 E=     -403.2093878224 steps=  524 RMS= 0.88736E-03 Markov E=    -410.7417393     t=   764792.6
Qu     188159 E=     -402.3967505943 steps=  430 RMS= 0.77094E-03 Markov E=    -410.7417393     t=   764793.8
Qu     188160 E=     -403.2093635198 steps=  641 RMS= 0.72798E-03 Markov E=    -410.7417393     t=   764795.9
Qu     188161 E=     -399.4613554317 steps=  646 RMS= 0.81792E-03 Markov E=    -410.7417393     t=   764798.1
Qu     188162 E=     -391.4830154663 steps=  784 RMS= 0.97568E-03 Markov E=    -410.7417393     t=   764800.8
Qu     188163 E=     -392.4254237626 steps=  731 RMS= 0.82778E-03 Markov E=    -410.7417393     t=   764803.3
Qu     188164 E=     -404.3465523516 steps=  514 RMS= 0.85879E-03 Markov E=    -410.7417393     t=   764804.9
Qu     188165 E=     -408.9358679401 steps=  431 RMS= 0.82054E-03 Markov E=    -410.7417393     t=   764806.1
Qu     188166 E=   146788.6752458189 steps= 4618 RMS= 0.55543E-03 Markov E=    -410.7417393     t=   764826.4
Qu     188167 E=     -410.7331862503 steps=  432 RMS= 0.89822E-03 Markov E=    -410.7417393     t=   764827.6
Qu     188168 E=     -390.8264465392 steps=  571 RMS= 0.85605E-03 Markov E=    -410.7331863     t=   764829.4
Qu     188169 E=     -403.2093831336 steps=  557 RMS= 0.84793E-03 Markov E=    -410.7331863     t=   764831.1
Qu     188170 E=     -398.3141169562 steps=  530 RMS= 0.96519E-03 Markov E=    -410.7331863     t=   764832.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188171  did not converge
Qu     188171 E=   414169.5903899515 steps= 9233 RMS= 0.57266E-02 Markov E=    -410.7331863     t=   764872.7
Qu     188172 E=     -404.4095197511 steps=  417 RMS= 0.98185E-03 Markov E=    -410.7331863     t=   764873.9
Qu     188173 E=     -389.1141759393 steps=  926 RMS= 0.97601E-03 Markov E=    -410.7331863     t=   764877.2
Qu     188174 E=     -411.0558070562 steps=  352 RMS= 0.92241E-03 Markov E=    -410.7331863     t=   764878.2
Qu     188175 E=     -402.8728207793 steps=  508 RMS= 0.98857E-03 Markov E=    -411.0558071     t=   764879.7
WARNING - Quench  188176  did not converge
Qu     188176 E=  1007522.8451166940 steps=10000 RMS= 0.30579     Markov E=    -411.0558071     t=   764924.8
Qu     188177 E=     -402.9184348509 steps=  696 RMS= 0.89796E-03 Markov E=    -411.0558071     t=   764927.1
Qu     188178 E=     -391.1914761122 steps=  904 RMS= 0.78325E-03 Markov E=    -411.0558071     t=   764930.2
Qu     188179 E=     -403.4240042101 steps=  790 RMS= 0.72370E-03 Markov E=    -411.0558071     t=   764933.0
Qu     188180 E=     -401.6541204529 steps=  490 RMS= 0.81319E-03 Markov E=    -411.0558071     t=   764934.4
Qu     188181 E=     -411.0557860091 steps=  351 RMS= 0.84521E-03 Markov E=    -411.0558071     t=   764935.3
Qu     188182 E=     -390.3691907561 steps=  657 RMS= 0.73041E-03 Markov E=    -411.0557860     t=   764937.4
Qu     188183 E=     -398.1229028671 steps=  966 RMS= 0.93661E-03 Markov E=    -411.0557860     t=   764940.8
Qu     188184 E=     -411.0558038503 steps=  573 RMS= 0.98096E-03 Markov E=    -411.0557860     t=   764942.6
Qu     188185 E=     -411.0558212811 steps=  578 RMS= 0.94180E-03 Markov E=    -411.0558039     t=   764944.4
Qu     188186 E=     -393.5794471101 steps=  772 RMS= 0.88868E-03 Markov E=    -411.0558213     t=   764947.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188187  did not converge
Qu     188187 E=     -407.1897350182 steps=  991 RMS=  1.7473     Markov E=    -411.0558213     t=   764950.8
Qu     188188 E=     -396.1874769402 steps=  716 RMS= 0.76391E-03 Markov E=    -411.0558213     t=   764953.2
Qu     188189 E=     -411.0558198460 steps=  481 RMS= 0.96690E-03 Markov E=    -411.0558213     t=   764954.7
WARNING - Quench  188190  did not converge
Qu     188190 E=   971905.3448767866 steps=10000 RMS=  3.5527     Markov E=    -411.0558198     t=   765000.0
Qu     188191 E=     -411.0557910069 steps=  330 RMS= 0.99462E-03 Markov E=    -411.0558198     t=   765000.8
Qu     188192 E=     -403.2619019383 steps=  428 RMS= 0.97889E-03 Markov E=    -411.0557910     t=   765002.0
Qu     188193 E=     -411.0782043615 steps=  738 RMS= 0.98508E-03 Markov E=    -411.0557910     t=   765004.5
Qu     188194 E=     -407.4409262282 steps=  587 RMS= 0.95068E-03 Markov E=    -411.0782044     t=   765006.4
Qu     188195 E=     -400.4971621771 steps=  458 RMS= 0.93680E-03 Markov E=    -411.0782044     t=   765007.8
Qu     188196 E=     -384.7074986109 steps=  754 RMS= 0.73577E-03 Markov E=    -411.0782044     t=   765010.4
Qu     188197 E=     -401.4659678167 steps=  344 RMS= 0.89194E-03 Markov E=    -411.0782044     t=   765011.3
Qu     188198 E=     -411.0558238854 steps=  571 RMS= 0.86795E-03 Markov E=    -411.0782044     t=   765013.1
Qu     188199 E=     -385.1696159255 steps=  628 RMS= 0.86055E-03 Markov E=    -411.0558239     t=   765015.1
Qu     188200 E=     -402.8080874477 steps=  712 RMS= 0.78606E-03 Markov E=    -411.0558239     t=   765017.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     188201 E=     -411.0558221726 steps=  497 RMS= 0.80897E-03 Markov E=    -411.0558239     t=   765019.1
Qu     188202 E=     -411.0558206728 steps=  506 RMS= 0.98692E-03 Markov E=    -411.0558222     t=   765020.6
Qu     188203 E=     -411.0558136992 steps=  340 RMS= 0.82975E-03 Markov E=    -411.0558207     t=   765021.5
Qu     188204 E=     -403.4239787417 steps=  483 RMS= 0.96484E-03 Markov E=    -411.0558137     t=   765022.9
Qu     188205 E=     -400.8956007088 steps=  530 RMS= 0.94654E-03 Markov E=    -411.0558137     t=   765024.6
Qu     188206 E=     -402.8784477679 steps=  673 RMS= 0.63798E-03 Markov E=    -411.0558137     t=   765026.8
Qu     188207 E=     -401.6540462438 steps=  392 RMS= 0.78060E-03 Markov E=    -411.0558137     t=   765027.8
Qu     188208 E=     -388.9575559075 steps=  736 RMS= 0.99538E-03 Markov E=    -411.0558137     t=   765030.3
Qu     188209 E=     -411.0557793636 steps=  421 RMS= 0.97734E-03 Markov E=    -411.0558137     t=   765031.5
Qu     188210 E=     -411.0557624119 steps=  305 RMS= 0.94248E-03 Markov E=    -411.0557794     t=   765032.2
Qu     188211 E=     -393.1871821624 steps=  467 RMS= 0.92587E-03 Markov E=    -411.0557624     t=   765033.6
Qu     188212 E=     -408.9134023076 steps=  500 RMS= 0.91331E-03 Markov E=    -411.0557624     t=   765035.1
Qu     188213 E=     -400.9759280650 steps=  687 RMS= 0.93574E-03 Markov E=    -408.9134023     t=   765037.4
Qu     188214 E=     -411.0557964850 steps=  360 RMS= 0.99163E-03 Markov E=    -408.9134023     t=   765038.3
Qu     188215 E=     -411.0558242025 steps=  722 RMS= 0.99113E-03 Markov E=    -411.0557965     t=   765040.8
Qu     188216 E=     -389.3364562769 steps=  668 RMS= 0.94539E-03 Markov E=    -411.0558242     t=   765043.0
Qu     188217 E=     -408.9134020660 steps=  617 RMS= 0.87830E-03 Markov E=    -411.0558242     t=   765045.0
Qu     188218 E=     -411.0645581993 steps=  677 RMS= 0.95820E-03 Markov E=    -411.0558242     t=   765047.2
Qu     188219 E=     -411.0557732252 steps=  373 RMS= 0.94723E-03 Markov E=    -411.0645582     t=   765048.2
Qu     188220 E=     -411.0557992433 steps=  363 RMS= 0.90484E-03 Markov E=    -411.0557732     t=   765049.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188221  did not converge
Qu     188221 E=     -388.7063381462 steps=  994 RMS= 0.24902E-01 Markov E=    -411.0557992     t=   765052.8
Qu     188222 E=     -400.9538780289 steps=  360 RMS= 0.96461E-03 Markov E=    -411.0557992     t=   765053.8
Qu     188223 E=     -411.0558118052 steps=  368 RMS= 0.92836E-03 Markov E=    -411.0557992     t=   765054.7
Qu     188224 E=     -400.9666808519 steps=  469 RMS= 0.96994E-03 Markov E=    -411.0558118     t=   765056.1
Qu     188225 E=     -411.0557930862 steps=  380 RMS= 0.87479E-03 Markov E=    -411.0558118     t=   765057.1
Qu     188226 E=     -392.2666349307 steps=  534 RMS= 0.90231E-03 Markov E=    -411.0557931     t=   765058.8
Qu     188227 E=     -402.8729712556 steps=  489 RMS= 0.94452E-03 Markov E=    -411.0557931     t=   765060.2
Qu     188228 E=     -399.9692400697 steps=  461 RMS= 0.96740E-03 Markov E=    -411.0557931     t=   765061.5
Qu     188229 E=     -402.6715499534 steps=  625 RMS= 0.74961E-03 Markov E=    -411.0557931     t=   765063.6
Qu     188230 E=     -406.9961282523 steps=  290 RMS= 0.98628E-03 Markov E=    -411.0557931     t=   765064.3
Qu     188231 E=     -411.0558091261 steps=  516 RMS= 0.93821E-03 Markov E=    -411.0557931     t=   765065.9
Qu     188232 E=     -403.4241171930 steps=  700 RMS= 0.83880E-03 Markov E=    -411.0558091     t=   765068.2
Qu     188233 E=     -402.8784668494 steps=  791 RMS= 0.87797E-03 Markov E=    -411.0558091     t=   765071.0
Qu     188234 E=     -411.0558104502 steps=  279 RMS= 0.79463E-03 Markov E=    -411.0558091     t=   765071.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188235  did not converge
Qu     188235 E=   418455.5303319091 steps= 7155 RMS= 0.90011E-02 Markov E=    -411.0558105     t=   765102.7
Qu     188236 E=     -403.4240163213 steps=  474 RMS= 0.95982E-03 Markov E=    -411.0558105     t=   765104.1
WARNING - Quench  188237  did not converge
Qu     188237 E=   971338.2232031624 steps=10000 RMS= 0.30978E-01 Markov E=    -411.0558105     t=   765148.8
Qu     188238 E=     -411.0558251616 steps=  585 RMS= 0.95430E-03 Markov E=    -411.0558105     t=   765150.7
Qu     188239 E=     -408.6412043517 steps=  665 RMS= 0.93440E-03 Markov E=    -411.0558252     t=   765152.9
Qu     188240 E=     -403.2740513465 steps=  434 RMS= 0.98513E-03 Markov E=    -411.0558252     t=   765154.1
Qu     188241 E=     -404.6633091385 steps=  290 RMS= 0.97858E-03 Markov E=    -411.0558252     t=   765154.8
Qu     188242 E=     -408.3594794503 steps=  448 RMS= 0.75780E-03 Markov E=    -411.0558252     t=   765156.1
Qu     188243 E=     -407.5747772434 steps=  397 RMS= 0.87973E-03 Markov E=    -408.3594795     t=   765157.2
Qu     188244 E=     -401.4009283422 steps=  473 RMS= 0.80783E-03 Markov E=    -407.5747772     t=   765158.6
Qu     188245 E=     -401.1910215022 steps=  496 RMS= 0.75743E-03 Markov E=    -407.5747772     t=   765160.1
Qu     188246 E=     2099.1798485149 steps=  649 RMS= 0.92735E-03 Markov E=    -407.5747772     t=   765162.3
Qu     188247 E=     -389.7790407822 steps=  444 RMS= 0.94219E-03 Markov E=    -407.5747772     t=   765163.6
Qu     188248 E=     -398.4346700171 steps= 1103 RMS= 0.74839E-03 Markov E=    -407.5747772     t=   765167.5
Qu     188249 E=     -408.4316631076 steps=  872 RMS= 0.98350E-03 Markov E=    -407.5747772     t=   765170.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188250  did not converge
Qu     188250 E=  1070589.8322049140 steps= 8084 RMS= 0.31666E-01 Markov E=    -408.4316631     t=   765206.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     188251 E=     -382.8957439301 steps=  671 RMS= 0.98583E-03 Markov E=    -408.4316631     t=   765208.6
Qu     188252 E=     -408.3595917075 steps=  448 RMS= 0.95773E-03 Markov E=    -408.4316631     t=   765209.9
Qu     188253 E=     -406.2203063184 steps=  715 RMS= 0.68525E-03 Markov E=    -408.3595917     t=   765212.3
Qu     188254 E=     -403.5720366790 steps=  417 RMS= 0.95566E-03 Markov E=    -406.2203063     t=   765213.4
Qu     188255 E=     -392.9070771119 steps=  393 RMS= 0.98537E-03 Markov E=    -406.2203063     t=   765214.5
Qu     188256 E=     -400.8375213630 steps=  422 RMS= 0.88780E-03 Markov E=    -406.2203063     t=   765215.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188257  did not converge
Qu     188257 E=   426673.8005845621 steps= 4334 RMS= 0.22316E-01 Markov E=    -406.2203063     t=   765234.8
Qu     188258 E=     -397.4640804540 steps=  441 RMS= 0.99429E-03 Markov E=    -406.2203063     t=   765236.1
Qu     188259 E=     -402.6212731392 steps=  491 RMS= 0.96084E-03 Markov E=    -406.2203063     t=   765237.5
Qu     188260 E=     -404.4021059448 steps=  439 RMS= 0.86547E-03 Markov E=    -406.2203063     t=   765238.9
Qu     188261 E=     -408.3594770362 steps=  542 RMS= 0.94491E-03 Markov E=    -404.4021059     t=   765240.6
Qu     188262 E=     -385.7305136590 steps=  611 RMS= 0.94908E-03 Markov E=    -408.3594770     t=   765242.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188263  did not converge
Qu     188263 E=   407368.9374174358 steps= 4880 RMS= 0.58024E-02 Markov E=    -408.3594770     t=   765264.5
Qu     188264 E=     -406.3812797576 steps=  668 RMS= 0.91426E-03 Markov E=    -408.3594770     t=   765266.8
Qu     188265 E=     -402.5413365141 steps=  416 RMS= 0.86924E-03 Markov E=    -408.3594770     t=   765267.9
Qu     188266 E=     -408.3594834124 steps=  292 RMS= 0.77369E-03 Markov E=    -408.3594770     t=   765268.7
Qu     188267 E=     -408.3608956541 steps=  370 RMS= 0.94772E-03 Markov E=    -408.3594834     t=   765269.6
Qu     188268 E=     -401.1910111994 steps=  613 RMS= 0.82784E-03 Markov E=    -408.3608957     t=   765271.6
Qu     188269 E=     -406.6992420572 steps=  331 RMS= 0.95711E-03 Markov E=    -408.3608957     t=   765272.5
Qu     188270 E=     -406.5782326872 steps=  720 RMS= 0.90224E-03 Markov E=    -406.6992421     t=   765274.9
Qu     188271 E=     -399.2041581007 steps=  408 RMS= 0.61432E-03 Markov E=    -406.5782327     t=   765276.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188272  did not converge
Qu     188272 E=   606380.1926142562 steps= 8410 RMS= 0.98987E-01 Markov E=    -406.5782327     t=   765314.0
Qu     188273 E=     -404.3997784578 steps=  725 RMS= 0.85311E-03 Markov E=    -406.5782327     t=   765316.5
Qu     188274 E=     -390.5118681129 steps=  877 RMS= 0.67953E-03 Markov E=    -404.3997785     t=   765319.6
Qu     188275 E=     -396.1499300998 steps= 1005 RMS= 0.90011E-03 Markov E=    -404.3997785     t=   765323.3
Qu     188276 E=     -396.8818681411 steps=  708 RMS= 0.77357E-03 Markov E=    -404.3997785     t=   765325.7
Qu     188277 E=     -395.8385434848 steps=  433 RMS= 0.78453E-03 Markov E=    -404.3997785     t=   765326.9
Qu     188278 E=     -401.4009083664 steps=  464 RMS= 0.72612E-03 Markov E=    -404.3997785     t=   765328.3
Qu     188279 E=     -396.8885004875 steps=  690 RMS= 0.76578E-03 Markov E=    -404.3997785     t=   765330.6
Qu     188280 E=     -402.6778311582 steps=  757 RMS= 0.84394E-03 Markov E=    -404.3997785     t=   765333.1
Qu     188281 E=     -409.4488835487 steps=  600 RMS= 0.77412E-03 Markov E=    -404.3997785     t=   765335.1
Qu     188282 E=     -405.5413591528 steps=  453 RMS= 0.85416E-03 Markov E=    -409.4488835     t=   765336.4
Qu     188283 E=     -386.9136316424 steps=  675 RMS= 0.92061E-03 Markov E=    -409.4488835     t=   765338.6
Qu     188284 E=     -407.3229760334 steps=  463 RMS= 0.78702E-03 Markov E=    -409.4488835     t=   765340.0
Qu     188285 E=     -397.4577523783 steps=  426 RMS= 0.77973E-03 Markov E=    -409.4488835     t=   765341.2
Qu     188286 E=     -409.4488611334 steps=  368 RMS= 0.94933E-03 Markov E=    -409.4488835     t=   765342.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188287  did not converge
Qu     188287 E=   562940.0654371656 steps= 7296 RMS= 0.92577E-02 Markov E=    -409.4488611     t=   765375.3
Qu     188288 E=     -404.2457166498 steps=  398 RMS= 0.80742E-03 Markov E=    -409.4488611     t=   765376.4
Qu     188289 E=     6657.8165908900 steps=  893 RMS= 0.76081E-03 Markov E=    -409.4488611     t=   765379.6
Qu     188290 E=     -401.3438438569 steps=  367 RMS= 0.83779E-03 Markov E=    -409.4488611     t=   765380.6
Qu     188291 E=     -392.2406796025 steps=  840 RMS= 0.99620E-03 Markov E=    -409.4488611     t=   765383.5
Qu     188292 E=     -409.4488853631 steps=  435 RMS= 0.73799E-03 Markov E=    -409.4488611     t=   765384.8
Qu     188293 E=     -405.5413858928 steps=  391 RMS= 0.98832E-03 Markov E=    -409.4488854     t=   765385.8
Qu     188294 E=     -409.4488682329 steps=  408 RMS= 0.94340E-03 Markov E=    -409.4488854     t=   765387.0
WARNING - Quench  188295  did not converge
Qu     188295 E=  1031968.2943228810 steps=10000 RMS=  2.2443     Markov E=    -409.4488682     t=   765430.3
Qu     188296 E=     -399.9748764805 steps=  513 RMS= 0.86845E-03 Markov E=    -409.4488682     t=   765431.8
Qu     188297 E=     -405.5414131224 steps=  477 RMS= 0.83235E-03 Markov E=    -409.4488682     t=   765433.2
Qu     188298 E=     -395.5674529136 steps=  743 RMS= 0.80783E-03 Markov E=    -409.4488682     t=   765435.7
Qu     188299 E=     -393.5867664109 steps=  501 RMS= 0.90857E-03 Markov E=    -409.4488682     t=   765437.2
Qu     188300 E=     -410.1866764343 steps=  534 RMS= 0.82581E-03 Markov E=    -409.4488682     t=   765438.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  188301  did not converge
Qu     188301 E=   607836.1204788880 steps=10000 RMS= 0.50678     Markov E=    -410.1866764     t=   765483.9
TRP  11 in SEG  1 has failed the amide bond check with angle-7.482 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     188302 E=     -402.6147435585 steps=  657 RMS= 0.81141E-03 Markov E=    -410.1866764     t=   765486.1
Qu     188303 E=     -403.2093614061 steps=  742 RMS= 0.92371E-03 Markov E=    -410.1866764     t=   765488.6
Qu     188304 E=     -406.6521755176 steps=  398 RMS= 0.83127E-03 Markov E=    -410.1866764     t=   765489.7
Qu     188305 E=     -402.8172788677 steps=  501 RMS= 0.82111E-03 Markov E=    -410.1866764     t=   765491.1
Qu     188306 E=     -410.1866744778 steps=  599 RMS= 0.95233E-03 Markov E=    -410.1866764     t=   765493.1
Qu     188307 E=     -390.4052793236 steps=  820 RMS= 0.91584E-03 Markov E=    -410.1866745     t=   765495.8
Qu     188308 E=     -410.1866485668 steps=  758 RMS= 0.84128E-03 Markov E=    -410.1866745     t=   765498.4
Qu     188309 E=     -402.6088564693 steps=  668 RMS= 0.81161E-03 Markov E=    -410.1866486     t=   765500.6
Qu     188310 E=     -402.6015930401 steps=  845 RMS= 0.61372E-03 Markov E=    -410.1866486     t=   765503.5
Qu     188311 E=     -410.1866734154 steps=  718 RMS= 0.87700E-03 Markov E=    -410.1866486     t=   765506.0
Qu     188312 E=     -402.4795310631 steps=  841 RMS= 0.78878E-03 Markov E=    -410.1866734     t=   765508.9
Qu     188313 E=     -410.1866393342 steps=  658 RMS= 0.94542E-03 Markov E=    -410.1866734     t=   765511.0
Qu     188314 E=     -405.5414146938 steps=  609 RMS= 0.86059E-03 Markov E=    -410.1866393     t=   765513.0
Qu     188315 E=     2093.9520530302 steps=  748 RMS= 0.77352E-03 Markov E=    -410.1866393     t=   765515.6
Qu     188316 E=     -410.1866764691 steps=  476 RMS= 0.97556E-03 Markov E=    -410.1866393     t=   765517.0
Qu     188317 E=     -391.0384687597 steps=  673 RMS= 0.86631E-03 Markov E=    -410.1866765     t=   765519.3
Qu     188318 E=     -398.0535048839 steps=  453 RMS= 0.96224E-03 Markov E=    -410.1866765     t=   765520.6
Qu     188319 E=     -397.9364795084 steps=  418 RMS= 0.87409E-03 Markov E=    -410.1866765     t=   765521.8
Qu     188320 E=     -410.1866769179 steps=  515 RMS= 0.76347E-03 Markov E=    -410.1866765     t=   765523.4
Qu     188321 E=     -410.1867147242 steps=  516 RMS= 0.86399E-03 Markov E=    -410.1866769     t=   765525.0
Qu     188322 E=     2985.1777272064 steps=  580 RMS= 0.93350E-03 Markov E=    -410.1867147     t=   765526.8
Qu     188323 E=     -387.4106885143 steps=  616 RMS= 0.92633E-03 Markov E=    -410.1867147     t=   765528.7
Qu     188324 E=     -402.4445556758 steps=  383 RMS= 0.85735E-03 Markov E=    -410.1867147     t=   765529.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188325  did not converge
Qu     188325 E=   418576.4854587730 steps= 6781 RMS= 0.26699E-01 Markov E=    -410.1867147     t=   765560.0
Qu     188326 E=     2098.7515534580 steps=  875 RMS= 0.73263E-03 Markov E=    -410.1867147     t=   765563.2
Qu     188327 E=     -410.1866563479 steps=  628 RMS= 0.95508E-03 Markov E=    -410.1867147     t=   765565.3
Qu     188328 E=     -402.6045237561 steps=  540 RMS= 0.92352E-03 Markov E=    -410.1866563     t=   765567.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188329  did not converge
Qu     188329 E=   407368.2451020571 steps= 6037 RMS= 0.86686E-02 Markov E=    -410.1866563     t=   765594.3
Qu     188330 E=     -393.5860058966 steps=  707 RMS= 0.81423E-03 Markov E=    -410.1866563     t=   765596.6
Qu     188331 E=     -410.1866808557 steps=  559 RMS= 0.92201E-03 Markov E=    -410.1866563     t=   765598.4
Qu     188332 E=     -395.8924113021 steps=  865 RMS= 0.86948E-03 Markov E=    -410.1866809     t=   765601.3
Qu     188333 E=     -397.0783244531 steps=  426 RMS= 0.91415E-03 Markov E=    -410.1866809     t=   765602.5
Qu     188334 E=     -396.6466485753 steps=  740 RMS= 0.89889E-03 Markov E=    -410.1866809     t=   765605.1
Qu     188335 E=     -410.1876710549 steps=  577 RMS= 0.85304E-03 Markov E=    -410.1866809     t=   765606.9
Qu     188336 E=     -408.9434506242 steps=  341 RMS= 0.73468E-03 Markov E=    -410.1876711     t=   765607.8
Qu     188337 E=     -402.8190271531 steps=  661 RMS= 0.80468E-03 Markov E=    -410.1876711     t=   765609.9
Qu     188338 E=     -406.5139200467 steps=  910 RMS= 0.70612E-03 Markov E=    -410.1876711     t=   765613.2
Qu     188339 E=     -384.5408071561 steps=  815 RMS= 0.85881E-03 Markov E=    -406.5139200     t=   765615.9
Qu     188340 E=     -379.0008835923 steps=  465 RMS= 0.71978E-03 Markov E=    -406.5139200     t=   765617.2
Qu     188341 E=     -404.6459065879 steps=  690 RMS= 0.87003E-03 Markov E=    -406.5139200     t=   765619.5
Qu     188342 E=     -406.5139052259 steps=  473 RMS= 0.96462E-03 Markov E=    -406.5139200     t=   765620.9
Qu     188343 E=     -397.2640689843 steps=  682 RMS= 0.73638E-03 Markov E=    -406.5139052     t=   765623.2
Qu     188344 E=     -400.0259401869 steps=  885 RMS= 0.68664E-03 Markov E=    -406.5139052     t=   765626.2
Qu     188345 E=     -406.5139140898 steps=  482 RMS= 0.93335E-03 Markov E=    -406.5139052     t=   765627.6
Qu     188346 E=     -399.3638157651 steps=  462 RMS= 0.96629E-03 Markov E=    -406.5139141     t=   765628.9
Qu     188347 E=     -404.6459946332 steps=  732 RMS= 0.92627E-03 Markov E=    -406.5139141     t=   765631.4
Qu     188348 E=     -404.6459916102 steps=  392 RMS= 0.84636E-03 Markov E=    -404.6459946     t=   765632.5
Qu     188349 E=     -402.9785756029 steps=  722 RMS= 0.60203E-03 Markov E=    -404.6459916     t=   765634.9
Qu     188350 E=     -404.6460040714 steps=  476 RMS= 0.82327E-03 Markov E=    -404.6459916     t=   765636.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     188351 E=     -395.6360726771 steps=  620 RMS= 0.81671E-03 Markov E=    -404.6460041     t=   765638.3
Qu     188352 E=     -396.8263429731 steps=  625 RMS= 0.78144E-03 Markov E=    -404.6460041     t=   765640.4
Qu     188353 E=     -398.7055386228 steps=  339 RMS= 0.74658E-03 Markov E=    -404.6460041     t=   765641.3
Qu     188354 E=     -404.6460022467 steps=  499 RMS= 0.87461E-03 Markov E=    -404.6460041     t=   765642.8
Qu     188355 E=     -401.1377548991 steps=  332 RMS= 0.90487E-03 Markov E=    -404.6460022     t=   765643.7
Qu     188356 E=     -395.6360366381 steps=  478 RMS= 0.92297E-03 Markov E=    -404.6460022     t=   765645.1
WARNING - Quench  188357  did not converge
Qu     188357 E=   971345.1567196877 steps=10000 RMS=  1.1228     Markov E=    -404.6460022     t=   765690.0
Qu     188358 E=     -364.1895641746 steps=  795 RMS= 0.72668E-03 Markov E=    -404.6460022     t=   765692.8
Qu     188359 E=     -389.8839148474 steps=  530 RMS= 0.93922E-03 Markov E=    -404.6460022     t=   765694.4
WARNING - Quench  188360  did not converge
Qu     188360 E=  4967619.8643654580 steps=10000 RMS=  2.5044     Markov E=    -404.6460022     t=   765738.3
Qu     188361 E=     -389.4541111191 steps=  760 RMS= 0.96679E-03 Markov E=    -404.6460022     t=   765740.9
Qu     188362 E=     -404.6459992426 steps=  400 RMS= 0.94916E-03 Markov E=    -404.6460022     t=   765742.0
Qu     188363 E=     -387.0608215067 steps=  539 RMS= 0.84238E-03 Markov E=    -404.6459992     t=   765743.6
Qu     188364 E=     -393.8935109771 steps=  558 RMS= 0.96209E-03 Markov E=    -404.6459992     t=   765745.3
Qu     188365 E=     -395.7835887835 steps=  784 RMS= 0.99041E-03 Markov E=    -404.6459992     t=   765747.9
Qu     188366 E=     -404.6460043698 steps=  482 RMS= 0.92107E-03 Markov E=    -404.6459992     t=   765749.3
Qu     188367 E=     -396.9827128142 steps=  596 RMS= 0.97531E-03 Markov E=    -404.6460044     t=   765751.2
Qu     188368 E=     -404.6460100181 steps=  588 RMS= 0.90311E-03 Markov E=    -404.6460044     t=   765753.1
Qu     188369 E=     -404.6460030097 steps=  704 RMS= 0.97048E-03 Markov E=    -404.6460100     t=   765755.5
Qu     188370 E=     -385.3852769407 steps=  740 RMS= 0.62526E-03 Markov E=    -404.6460030     t=   765757.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188371  did not converge
Qu     188371 E=  1644852.5706087290 steps= 7005 RMS= 0.14007E-01 Markov E=    -404.6460030     t=   765790.1
Qu     188372 E=     -388.8657413115 steps=  846 RMS= 0.54241E-03 Markov E=    -404.6460030     t=   765793.0
Qu     188373 E=     -397.1649472323 steps=  490 RMS= 0.90235E-03 Markov E=    -404.6460030     t=   765794.5
Qu     188374 E=     -395.3846057337 steps=  703 RMS= 0.76610E-03 Markov E=    -404.6460030     t=   765796.8
Qu     188375 E=     -404.6459939990 steps=  390 RMS= 0.95100E-03 Markov E=    -404.6460030     t=   765797.9
Qu     188376 E=     -396.9826879703 steps=  414 RMS= 0.87963E-03 Markov E=    -404.6459940     t=   765799.1
Qu     188377 E=     -394.4926590917 steps=  386 RMS= 0.54276E-03 Markov E=    -404.6459940     t=   765800.1
Qu     188378 E=     3312.2890380812 steps=  724 RMS= 0.71233E-03 Markov E=    -404.6459940     t=   765802.5
Qu     188379 E=     -396.9827116171 steps=  565 RMS= 0.84883E-03 Markov E=    -404.6459940     t=   765804.3
Qu     188380 E=     -395.6425952889 steps= 1181 RMS= 0.99803E-03 Markov E=    -404.6459940     t=   765808.6
Qu     188381 E=     -391.8241143211 steps=  416 RMS= 0.93022E-03 Markov E=    -404.6459940     t=   765809.8
Qu     188382 E=     -396.9934351948 steps=  336 RMS= 0.90071E-03 Markov E=    -404.6459940     t=   765810.6
Qu     188383 E=     -396.9821108018 steps=  658 RMS= 0.54545E-03 Markov E=    -404.6459940     t=   765812.7
Qu     188384 E=     -406.5139083550 steps=  398 RMS= 0.88293E-03 Markov E=    -404.6459940     t=   765813.8
Qu     188385 E=     -395.3827589443 steps=  775 RMS= 0.87699E-03 Markov E=    -406.5139084     t=   765816.5
Qu     188386 E=     -406.5138942539 steps=  790 RMS= 0.89340E-03 Markov E=    -406.5139084     t=   765819.3
Qu     188387 E=     -391.6841666123 steps=  506 RMS= 0.84739E-03 Markov E=    -406.5138943     t=   765820.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188388  did not converge
Qu     188388 E=  1063705.2151260290 steps= 6567 RMS= 0.14849E-01 Markov E=    -406.5138943     t=   765850.6
Qu     188389 E=     -401.0269317684 steps=  780 RMS= 0.94876E-03 Markov E=    -406.5138943     t=   765853.3
Qu     188390 E=     2118.1540345971 steps=  797 RMS= 0.75823E-03 Markov E=    -406.5138943     t=   765856.0
Qu     188391 E=     -395.6360686985 steps=  571 RMS= 0.83370E-03 Markov E=    -406.5138943     t=   765857.8
Qu     188392 E=     -404.6459884788 steps=  451 RMS= 0.99330E-03 Markov E=    -406.5138943     t=   765859.1
Qu     188393 E=     -396.1050441090 steps=  766 RMS= 0.94665E-03 Markov E=    -404.6459885     t=   765861.6
Qu     188394 E=     -402.9662787652 steps=  429 RMS= 0.96245E-03 Markov E=    -404.6459885     t=   765862.9
Qu     188395 E=     -395.3907944928 steps=  743 RMS= 0.97552E-03 Markov E=    -404.6459885     t=   765865.4
Qu     188396 E=     -395.3826915576 steps=  602 RMS= 0.99844E-03 Markov E=    -404.6459885     t=   765867.2
Qu     188397 E=     -396.9826976409 steps=  622 RMS= 0.95177E-03 Markov E=    -404.6459885     t=   765869.3
Qu     188398 E=     -383.3358837567 steps=  493 RMS= 0.98383E-03 Markov E=    -404.6459885     t=   765870.7
Qu     188399 E=     -401.1942187284 steps=  434 RMS= 0.75533E-03 Markov E=    -404.6459885     t=   765872.0
Qu     188400 E=     -395.3879589565 steps=  704 RMS= 0.84195E-03 Markov E=    -404.6459885     t=   765874.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     188401 E=     -408.2975896294 steps=  754 RMS= 0.99668E-03 Markov E=    -404.6459885     t=   765876.9
Qu     188402 E=     -389.5652681720 steps=  800 RMS= 0.79333E-03 Markov E=    -408.2975896     t=   765879.7
Qu     188403 E=     -408.1420552850 steps=  578 RMS= 0.92882E-03 Markov E=    -408.2975896     t=   765881.5
Qu     188404 E=     -408.1420463664 steps=  322 RMS= 0.83053E-03 Markov E=    -408.1420553     t=   765882.3
Qu     188405 E=     -408.1420525165 steps=  679 RMS= 0.92807E-03 Markov E=    -408.1420464     t=   765884.6
Qu     188406 E=     -394.5833541148 steps=  624 RMS= 0.95937E-03 Markov E=    -408.1420525     t=   765886.6
Qu     188407 E=     -406.4228508598 steps=  353 RMS= 0.85603E-03 Markov E=    -408.1420525     t=   765887.6
Qu     188408 E=     2077.3479691928 steps=  847 RMS= 0.75699E-03 Markov E=    -408.1420525     t=   765890.6
Qu     188409 E=     -352.8186517278 steps=  788 RMS= 0.90151E-03 Markov E=    -408.1420525     t=   765893.3
Qu     188410 E=     -405.5278118647 steps=  742 RMS= 0.87204E-03 Markov E=    -408.1420525     t=   765895.8
Qu     188411 E=     -400.7218754169 steps=  508 RMS= 0.93910E-03 Markov E=    -408.1420525     t=   765897.3
Qu     188412 E=     -404.8913192268 steps=  332 RMS= 0.92765E-03 Markov E=    -408.1420525     t=   765898.2
Qu     188413 E=     -400.6244687416 steps=  385 RMS= 0.93957E-03 Markov E=    -408.1420525     t=   765899.2
Qu     188414 E=     -408.1420512334 steps=  553 RMS= 0.88942E-03 Markov E=    -408.1420525     t=   765900.9
Qu     188415 E=     -394.1262980978 steps=  693 RMS= 0.94222E-03 Markov E=    -408.1420512     t=   765903.2
Qu     188416 E=     -408.1421057791 steps=  514 RMS= 0.82203E-03 Markov E=    -408.1420512     t=   765904.8
Qu     188417 E=     -399.4763250698 steps=  726 RMS= 0.68466E-03 Markov E=    -408.1421058     t=   765907.3
Qu     188418 E=     -408.1420481245 steps=  570 RMS= 0.92974E-03 Markov E=    -408.1421058     t=   765909.1
Qu     188419 E=     -405.7668347809 steps=  754 RMS= 0.95325E-03 Markov E=    -408.1420481     t=   765911.8
Qu     188420 E=     -406.7828944591 steps=  329 RMS= 0.93875E-03 Markov E=    -405.7668348     t=   765912.6
Qu     188421 E=     -405.2061465474 steps=  375 RMS= 0.93724E-03 Markov E=    -406.7828945     t=   765913.7
Qu     188422 E=     -407.0427837418 steps=  548 RMS= 0.95048E-03 Markov E=    -406.7828945     t=   765915.4
Qu     188423 E=     -403.1539723216 steps=  780 RMS= 0.95741E-03 Markov E=    -407.0427837     t=   765918.1
Qu     188424 E=     -407.0427813992 steps=  394 RMS= 0.97350E-03 Markov E=    -407.0427837     t=   765919.2
Qu     188425 E=     -397.4220172780 steps=  589 RMS= 0.88005E-03 Markov E=    -407.0427814     t=   765921.1
Qu     188426 E=     -407.0427686550 steps=  423 RMS= 0.90943E-03 Markov E=    -407.0427814     t=   765922.3
WARNING - Quench  188427  did not converge
Qu     188427 E=  1555051.3084335240 steps=10000 RMS=  9.5928     Markov E=    -407.0427687     t=   765966.3
Qu     188428 E=     -406.7828715440 steps=  479 RMS= 0.96503E-03 Markov E=    -407.0427687     t=   765967.7
Qu     188429 E=     -392.8717724699 steps=  412 RMS= 0.92914E-03 Markov E=    -406.7828715     t=   765968.8
Qu     188430 E=     -377.2646117268 steps=  819 RMS= 0.89490E-03 Markov E=    -406.7828715     t=   765971.7
Qu     188431 E=     -406.7828390694 steps=  305 RMS= 0.96343E-03 Markov E=    -406.7828715     t=   765972.5
Qu     188432 E=     -386.2425324808 steps=  848 RMS= 0.87177E-03 Markov E=    -406.7828391     t=   765975.3
Qu     188433 E=     -401.8210739449 steps=  508 RMS= 0.91178E-03 Markov E=    -406.7828391     t=   765976.9
Qu     188434 E=     -409.1444146790 steps=  357 RMS= 0.96764E-03 Markov E=    -406.7828391     t=   765977.8
Qu     188435 E=     -400.1290452883 steps=  502 RMS= 0.87407E-03 Markov E=    -409.1444147     t=   765979.4
Qu     188436 E=     -407.1496686051 steps=  860 RMS= 0.89011E-03 Markov E=    -409.1444147     t=   765982.4
Qu     188437 E=     -409.1442893028 steps=  751 RMS= 0.85332E-03 Markov E=    -409.1444147     t=   765985.0
Qu     188438 E=     -407.1815760639 steps=  720 RMS= 0.93831E-03 Markov E=    -409.1442893     t=   765987.4
Qu     188439 E=     -409.1442254649 steps= 1218 RMS= 0.96218E-03 Markov E=    -407.1815761     t=   765992.0
Qu     188440 E=     -391.0883300387 steps=  641 RMS= 0.81840E-03 Markov E=    -409.1442255     t=   765994.1
Qu     188441 E=     -409.1441958585 steps=  335 RMS= 0.98360E-03 Markov E=    -409.1442255     t=   765995.0
Qu     188442 E=     -403.7064054747 steps=  316 RMS= 0.95884E-03 Markov E=    -409.1441959     t=   765995.8
Qu     188443 E=     -403.4470628921 steps=  480 RMS= 0.81405E-03 Markov E=    -409.1441959     t=   765997.2
Qu     188444 E=     -398.4061422644 steps=  423 RMS= 0.74962E-03 Markov E=    -409.1441959     t=   765998.4
Qu     188445 E=     -407.8656093308 steps=  335 RMS= 0.94540E-03 Markov E=    -409.1441959     t=   765999.2
Qu     188446 E=     -406.7395219609 steps=  469 RMS= 0.86018E-03 Markov E=    -407.8656093     t=   766000.6
Qu     188447 E=     -408.9434609006 steps=  421 RMS= 0.75669E-03 Markov E=    -406.7395220     t=   766001.8
Qu     188448 E=     -398.5266492169 steps=  495 RMS= 0.86529E-03 Markov E=    -408.9434609     t=   766003.3
Qu     188449 E=     -398.5248860934 steps=  874 RMS= 0.66181E-03 Markov E=    -408.9434609     t=   766006.4
Qu     188450 E=     -400.2813283046 steps=  590 RMS= 0.97212E-03 Markov E=    -408.9434609     t=   766008.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     188451 E=     -409.4488600395 steps=  589 RMS= 0.93186E-03 Markov E=    -408.9434609     t=   766010.2
Qu     188452 E=     -409.2017902511 steps=  432 RMS= 0.99222E-03 Markov E=    -409.4488600     t=   766011.4
Qu     188453 E=     -397.2594568767 steps=  466 RMS= 0.86303E-03 Markov E=    -409.2017903     t=   766012.7
Qu     188454 E=     -405.7721315457 steps=  576 RMS= 0.84522E-03 Markov E=    -409.2017903     t=   766014.6
Qu     188455 E=     -409.1442171992 steps=  484 RMS= 0.99476E-03 Markov E=    -409.2017903     t=   766016.0
Qu     188456 E=     -403.4469885851 steps=  553 RMS= 0.88742E-03 Markov E=    -409.1442172     t=   766017.7
Qu     188457 E=     -409.1445885864 steps=  921 RMS= 0.77362E-03 Markov E=    -409.1442172     t=   766021.1
Qu     188458 E=     -401.1932821178 steps=  404 RMS= 0.85295E-03 Markov E=    -409.1445886     t=   766022.2
Qu     188459 E=     -393.9171732852 steps=  786 RMS= 0.99120E-03 Markov E=    -409.1445886     t=   766024.9
Qu     188460 E=     -402.9937578476 steps=  615 RMS= 0.87287E-03 Markov E=    -409.1445886     t=   766026.9
Qu     188461 E=     -403.4470625737 steps=  487 RMS= 0.93407E-03 Markov E=    -409.1445886     t=   766028.4
Qu     188462 E=     -403.0537973386 steps=  631 RMS= 0.78874E-03 Markov E=    -409.1445886     t=   766030.4
Qu     188463 E=     -401.1787298682 steps=  594 RMS= 0.99853E-03 Markov E=    -409.1445886     t=   766032.2
Qu     188464 E=     -390.3776097246 steps=  912 RMS= 0.96468E-03 Markov E=    -409.1445886     t=   766035.5
Qu     188465 E=     -403.0009712268 steps=  619 RMS= 0.94653E-03 Markov E=    -409.1445886     t=   766037.5
Qu     188466 E=     -368.2789232003 steps= 1004 RMS= 0.99077E-03 Markov E=    -409.1445886     t=   766041.2
Qu     188467 E=     2797.0215210944 steps=  707 RMS= 0.71639E-03 Markov E=    -409.1445886     t=   766043.6
Qu     188468 E=     -383.1933342493 steps=  526 RMS= 0.96912E-03 Markov E=    -409.1445886     t=   766045.2
Qu     188469 E=     -409.1444689874 steps=  437 RMS= 0.93875E-03 Markov E=    -409.1445886     t=   766046.4
Qu     188470 E=     -397.1523833323 steps=  508 RMS= 0.77992E-03 Markov E=    -409.1444690     t=   766047.9
Qu     188471 E=     -406.7829037208 steps=  995 RMS= 0.69395E-03 Markov E=    -409.1444690     t=   766051.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188472  did not converge
Qu     188472 E=     -401.1799269166 steps=  993 RMS= 0.29320E-02 Markov E=    -409.1444690     t=   766055.5
Qu     188473 E=     -409.1442397239 steps=  953 RMS= 0.74031E-03 Markov E=    -409.1444690     t=   766059.0
Qu     188474 E=     -409.1442088793 steps=  475 RMS= 0.98602E-03 Markov E=    -409.1442397     t=   766060.4
Qu     188475 E=     -398.1519504633 steps=  508 RMS= 0.93992E-03 Markov E=    -409.1442089     t=   766061.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188476  did not converge
Qu     188476 E=     -386.6656140967 steps=  993 RMS= 0.75427E-01 Markov E=    -409.1442089     t=   766065.7
Qu     188477 E=     -400.9658683106 steps=  844 RMS= 0.83814E-03 Markov E=    -409.1442089     t=   766068.7
Qu     188478 E=     -409.1442341028 steps=  673 RMS= 0.60936E-03 Markov E=    -409.1442089     t=   766071.0
Qu     188479 E=     -401.1787257820 steps=  706 RMS= 0.68031E-03 Markov E=    -409.1442341     t=   766073.4
Qu     188480 E=     -401.1021939381 steps=  363 RMS= 0.93467E-03 Markov E=    -409.1442341     t=   766074.4
WARNING - Quench  188481  did not converge
Qu     188481 E=  1034711.9385435120 steps=10000 RMS=  1.0942     Markov E=    -409.1442341     t=   766117.9
Qu     188482 E=     -399.0676684366 steps=  427 RMS= 0.82796E-03 Markov E=    -409.1442341     t=   766119.0
Qu     188483 E=     -401.1790084712 steps=  718 RMS= 0.72091E-03 Markov E=    -409.1442341     t=   766121.5
Qu     188484 E=     -409.1442806925 steps=  770 RMS= 0.75441E-03 Markov E=    -409.1442341     t=   766124.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188485  did not converge
Qu     188485 E=     -409.1437668390 steps=  995 RMS= 0.10679E-01 Markov E=    -409.1442807     t=   766128.0
Qu     188486 E=     -406.1959888000 steps=  501 RMS= 0.99788E-03 Markov E=    -409.1437668     t=   766129.5
Qu     188487 E=     -401.4292346522 steps=  792 RMS= 0.92698E-03 Markov E=    -409.1437668     t=   766132.2
Qu     188488 E=     -402.9938175746 steps=  458 RMS= 0.91558E-03 Markov E=    -409.1437668     t=   766133.5
Qu     188489 E=     -401.3990552619 steps=  661 RMS= 0.81465E-03 Markov E=    -409.1437668     t=   766135.7
Qu     188490 E=     -398.8023567570 steps=  716 RMS= 0.89746E-03 Markov E=    -409.1437668     t=   766138.1
Qu     188491 E=     -405.6598340555 steps=  647 RMS= 0.83893E-03 Markov E=    -409.1437668     t=   766140.3
Qu     188492 E=     -409.1442279006 steps=  488 RMS= 0.83856E-03 Markov E=    -409.1437668     t=   766141.8
WARNING - Quench  188493  did not converge
Qu     188493 E=   912841.9800933371 steps=10000 RMS=  2.4853     Markov E=    -409.1442279     t=   766184.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188494  did not converge
Qu     188494 E=     -392.7988175120 steps=  987 RMS= 0.68447E-01 Markov E=    -409.1442279     t=   766188.4
Qu     188495 E=     -409.1442325775 steps=  685 RMS= 0.90249E-03 Markov E=    -409.1442279     t=   766190.7
Qu     188496 E=     -409.1441200156 steps=  294 RMS= 0.99575E-03 Markov E=    -409.1442326     t=   766191.4
Qu     188497 E=     -401.4037400884 steps=  495 RMS= 0.97577E-03 Markov E=    -409.1441200     t=   766192.9
Qu     188498 E=     -400.9658787022 steps=  659 RMS= 0.80186E-03 Markov E=    -409.1441200     t=   766195.1
Qu     188499 E=     -409.1442273063 steps=  374 RMS= 0.92151E-03 Markov E=    -409.1441200     t=   766196.1
Qu     188500 E=     -409.1442251590 steps=  582 RMS= 0.86950E-03 Markov E=    -409.1442273     t=   766198.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     188501 E=     -400.1679428509 steps=  451 RMS= 0.94063E-03 Markov E=    -409.1442252     t=   766199.3
Qu     188502 E=     -401.1787455176 steps=  676 RMS= 0.96841E-03 Markov E=    -409.1442252     t=   766201.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188503  did not converge
Qu     188503 E=     -409.2172780861 steps=  992 RMS= 0.10260E-01 Markov E=    -409.1442252     t=   766205.4
Qu     188504 E=     -409.1442278471 steps=  372 RMS= 0.81332E-03 Markov E=    -409.2172781     t=   766206.4
Qu     188505 E=     -388.9382939728 steps=  747 RMS= 0.96967E-03 Markov E=    -409.1442278     t=   766208.8
Qu     188506 E=     -401.1787619181 steps=  585 RMS= 0.97903E-03 Markov E=    -409.1442278     t=   766210.7
Qu     188507 E=     -402.9938120457 steps=  373 RMS= 0.83151E-03 Markov E=    -409.1442278     t=   766211.7
Qu     188508 E=     -409.1442345103 steps=  682 RMS= 0.75719E-03 Markov E=    -409.1442278     t=   766214.0
Qu     188509 E=     2090.2562981637 steps=  464 RMS= 0.92272E-03 Markov E=    -409.1442345     t=   766215.4
Qu     188510 E=     -403.3081469193 steps=  472 RMS= 0.99735E-03 Markov E=    -409.1442345     t=   766216.7
Qu     188511 E=     -405.8922108124 steps=  860 RMS= 0.93095E-03 Markov E=    -403.3081469     t=   766219.8
Qu     188512 E=     -385.5974934004 steps=  853 RMS= 0.82014E-03 Markov E=    -405.8922108     t=   766222.6
Qu     188513 E=     -398.7176789678 steps=  936 RMS= 0.78714E-03 Markov E=    -405.8922108     t=   766226.0
Qu     188514 E=     -407.4781155459 steps=  748 RMS= 0.88972E-03 Markov E=    -405.8922108     t=   766228.6
WARNING - Quench  188515  did not converge
Qu     188515 E=   419324.2701716659 steps=10000 RMS= 0.37555     Markov E=    -407.4781155     t=   766271.5
Qu     188516 E=     -403.7755749649 steps=  955 RMS= 0.96570E-03 Markov E=    -407.4781155     t=   766275.0
WARNING - Quench  188517  did not converge
Qu     188517 E=  1454348.0541918130 steps=10000 RMS= 0.68236E-01 Markov E=    -407.4781155     t=   766320.5
Qu     188518 E=     -393.6918060798 steps=  748 RMS= 0.93189E-03 Markov E=    -407.4781155     t=   766323.0
Qu     188519 E=     -405.8922132653 steps=  760 RMS= 0.95101E-03 Markov E=    -407.4781155     t=   766325.6
Qu     188520 E=     -393.7163724961 steps=  715 RMS= 0.97707E-03 Markov E=    -407.4781155     t=   766328.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188521  did not converge
Qu     188521 E=   606378.6920007248 steps= 7590 RMS= 0.19214E-01 Markov E=    -407.4781155     t=   766362.3
Qu     188522 E=     -400.5049848087 steps=  713 RMS= 0.88331E-03 Markov E=    -407.4781155     t=   766364.8
Qu     188523 E=     -409.6028291220 steps=  289 RMS= 0.90630E-03 Markov E=    -407.4781155     t=   766365.5
Qu     188524 E=     -394.6931851392 steps=  484 RMS= 0.92840E-03 Markov E=    -409.6028291     t=   766366.9
Qu     188525 E=     -389.5335355231 steps=  627 RMS= 0.59467E-03 Markov E=    -409.6028291     t=   766369.0
Qu     188526 E=     -396.8542187370 steps= 1122 RMS= 0.83024E-03 Markov E=    -409.6028291     t=   766373.2
Qu     188527 E=     -405.8922103232 steps=  440 RMS= 0.99860E-03 Markov E=    -409.6028291     t=   766374.5
Qu     188528 E=     -401.5735039771 steps=  732 RMS= 0.79091E-03 Markov E=    -409.6028291     t=   766377.0
Qu     188529 E=     -399.1486740758 steps=  736 RMS= 0.97902E-03 Markov E=    -409.6028291     t=   766379.5
Qu     188530 E=     -397.5223853429 steps=  477 RMS= 0.86254E-03 Markov E=    -409.6028291     t=   766380.9
Qu     188531 E=     -409.6028485370 steps=  393 RMS= 0.88819E-03 Markov E=    -409.6028291     t=   766382.0
Qu     188532 E=     -409.6028702517 steps=  496 RMS= 0.85549E-03 Markov E=    -409.6028485     t=   766383.5
Qu     188533 E=     -401.1207772272 steps=  433 RMS= 0.78522E-03 Markov E=    -409.6028703     t=   766384.7
Qu     188534 E=     -405.8921912850 steps=  436 RMS= 0.88447E-03 Markov E=    -409.6028703     t=   766385.9
Qu     188535 E=     -409.6028616116 steps=  376 RMS= 0.88126E-03 Markov E=    -409.6028703     t=   766386.9
Qu     188536 E=     -403.3105248516 steps=  634 RMS= 0.89522E-03 Markov E=    -409.6028616     t=   766389.0
Qu     188537 E=   148522.2426123180 steps= 3733 RMS= 0.75069E-03 Markov E=    -409.6028616     t=   766404.7
Qu     188538 E=     -403.3071601723 steps=  414 RMS= 0.96449E-03 Markov E=    -409.6028616     t=   766405.9
Qu     188539 E=     -409.6028604231 steps=  333 RMS= 0.81027E-03 Markov E=    -409.6028616     t=   766406.7
Qu     188540 E=     -407.4808007636 steps=  801 RMS= 0.71961E-03 Markov E=    -409.6028604     t=   766409.5
Qu     188541 E=     -398.2878549294 steps=  418 RMS= 0.79516E-03 Markov E=    -407.4808008     t=   766410.7
Qu     188542 E=     -403.9360618538 steps=  599 RMS= 0.99445E-03 Markov E=    -407.4808008     t=   766412.6
WARNING - Quench  188543  did not converge
Qu     188543 E=  1068578.6636510420 steps=10000 RMS= 0.98497     Markov E=    -407.4808008     t=   766456.7
Qu     188544 E=     -403.3081552244 steps=  465 RMS= 0.98003E-03 Markov E=    -407.4808008     t=   766458.0
Qu     188545 E=     -401.4862093313 steps=  952 RMS= 0.80956E-03 Markov E=    -407.4808008     t=   766461.4
Qu     188546 E=     -407.4780910278 steps=  317 RMS= 0.94994E-03 Markov E=    -407.4808008     t=   766462.2
Qu     188547 E=     -384.8821003496 steps=  855 RMS= 0.94078E-03 Markov E=    -407.4780910     t=   766465.3
Qu     188548 E=     -401.8388724749 steps=  477 RMS= 0.72727E-03 Markov E=    -407.4780910     t=   766466.6
Qu     188549 E=     -398.4812691651 steps= 1349 RMS= 0.74880E-03 Markov E=    -407.4780910     t=   766471.9
Qu     188550 E=     -407.4781115925 steps=  487 RMS= 0.98034E-03 Markov E=    -407.4780910     t=   766473.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     188551 E=     -388.1745893638 steps=  647 RMS= 0.97951E-03 Markov E=    -407.4781116     t=   766475.4
Qu     188552 E=     -407.2480371462 steps=  348 RMS= 0.73854E-03 Markov E=    -407.4781116     t=   766476.3
Qu     188553 E=     -402.2256905333 steps=  698 RMS= 0.88199E-03 Markov E=    -407.2480371     t=   766478.7
Qu     188554 E=     -400.7642107300 steps=  784 RMS= 0.82648E-03 Markov E=    -407.2480371     t=   766481.4
Qu     188555 E=     -397.5981462178 steps=  505 RMS= 0.99654E-03 Markov E=    -407.2480371     t=   766483.0
Qu     188556 E=     -405.6947855388 steps=  601 RMS= 0.93519E-03 Markov E=    -407.2480371     t=   766484.9
Qu     188557 E=     -386.8395378011 steps=  618 RMS= 0.56913E-03 Markov E=    -407.2480371     t=   766486.9
WARNING - Quench  188558  did not converge
Qu     188558 E=   969431.3946491572 steps=10000 RMS=  1.6507     Markov E=    -407.2480371     t=   766531.7
Qu     188559 E=     -409.6028520441 steps=  341 RMS= 0.98169E-03 Markov E=    -407.2480371     t=   766532.6
Qu     188560 E=     -405.3688762188 steps=  322 RMS= 0.92565E-03 Markov E=    -409.6028520     t=   766533.4
Qu     188561 E=     -404.2539915300 steps=  332 RMS= 0.92754E-03 Markov E=    -409.6028520     t=   766534.3
Qu     188562 E=     -403.9360551944 steps=  469 RMS= 0.95005E-03 Markov E=    -409.6028520     t=   766535.7
Qu     188563 E=     2987.1212622644 steps=  692 RMS= 0.99762E-03 Markov E=    -409.6028520     t=   766538.0
Qu     188564 E=     -405.8921360542 steps=  393 RMS= 0.86809E-03 Markov E=    -409.6028520     t=   766539.0
Qu     188565 E=     -403.3071852951 steps=  524 RMS= 0.99574E-03 Markov E=    -409.6028520     t=   766540.6
Qu     188566 E=     -400.3897992849 steps=  453 RMS= 0.99636E-03 Markov E=    -409.6028520     t=   766541.9
Qu     188567 E=     -394.5599013303 steps=  727 RMS= 0.85865E-03 Markov E=    -409.6028520     t=   766544.4
Qu     188568 E=     -401.5734038647 steps=  580 RMS= 0.91025E-03 Markov E=    -409.6028520     t=   766546.3
Qu     188569 E=     -403.3071010611 steps=  466 RMS= 0.97485E-03 Markov E=    -409.6028520     t=   766547.6
Qu     188570 E=     -409.6028552260 steps=  358 RMS= 0.95562E-03 Markov E=    -409.6028520     t=   766548.5
Qu     188571 E=     -372.8941739387 steps=  856 RMS= 0.83720E-03 Markov E=    -409.6028552     t=   766551.4
Qu     188572 E=     -393.1212588230 steps=  668 RMS= 0.97135E-03 Markov E=    -409.6028552     t=   766553.6
Qu     188573 E=     -407.2479809205 steps=  504 RMS= 0.90063E-03 Markov E=    -409.6028552     t=   766555.1
Qu     188574 E=     -395.0650921279 steps=  680 RMS= 0.60623E-03 Markov E=    -409.6028552     t=   766557.4
Qu     188575 E=     -403.3071905430 steps=  398 RMS= 0.83110E-03 Markov E=    -409.6028552     t=   766558.5
Qu     188576 E=     -405.3688956097 steps=  347 RMS= 0.92276E-03 Markov E=    -409.6028552     t=   766559.4
Qu     188577 E=     -401.5734781212 steps=  619 RMS= 0.97917E-03 Markov E=    -409.6028552     t=   766561.4
Qu     188578 E=     -400.4481459868 steps=  695 RMS= 0.74320E-03 Markov E=    -409.6028552     t=   766563.7
Qu     188579 E=     -409.6028679516 steps=  633 RMS= 0.87620E-03 Markov E=    -409.6028552     t=   766565.8
Qu     188580 E=     -409.6028644742 steps=  391 RMS= 0.94628E-03 Markov E=    -409.6028680     t=   766566.9
Qu     188581 E=     -401.4690855256 steps=  569 RMS= 0.83222E-03 Markov E=    -409.6028645     t=   766568.7
Qu     188582 E=     -407.4550887023 steps=  521 RMS= 0.89017E-03 Markov E=    -409.6028645     t=   766570.3
Qu     188583 E=     3315.0662694842 steps=  803 RMS= 0.80278E-03 Markov E=    -409.6028645     t=   766573.1
Qu     188584 E=     -402.9807864616 steps=  327 RMS= 0.75627E-03 Markov E=    -409.6028645     t=   766573.9
Qu     188585 E=     -395.3578345575 steps=  772 RMS= 0.77117E-03 Markov E=    -409.6028645     t=   766576.5
Qu     188586 E=     -403.6902535295 steps=  696 RMS= 0.85025E-03 Markov E=    -409.6028645     t=   766578.8
Qu     188587 E=     -409.6028555337 steps=  266 RMS= 0.96715E-03 Markov E=    -409.6028645     t=   766579.5
Qu     188588 E=     -398.1859636441 steps=  702 RMS= 0.84654E-03 Markov E=    -409.6028555     t=   766581.9
Qu     188589 E=     -408.8482720117 steps=  410 RMS= 0.66834E-03 Markov E=    -409.6028555     t=   766583.0
Qu     188590 E=     -405.2136096692 steps=  399 RMS= 0.95689E-03 Markov E=    -408.8482720     t=   766584.1
Qu     188591 E=     -403.3041095186 steps=  574 RMS= 0.86224E-03 Markov E=    -408.8482720     t=   766586.0
Qu     188592 E=     -389.7082806786 steps= 1100 RMS= 0.90678E-03 Markov E=    -408.8482720     t=   766590.0
Qu     188593 E=     -408.8482700269 steps=  516 RMS= 0.89756E-03 Markov E=    -408.8482720     t=   766591.6
Qu     188594 E=     -400.7671730512 steps=  826 RMS= 0.74182E-03 Markov E=    -408.8482700     t=   766594.5
Qu     188595 E=     -399.0079832261 steps=  724 RMS= 0.77513E-03 Markov E=    -408.8482700     t=   766597.1
Qu     188596 E=     -393.6051204862 steps=  663 RMS= 0.93883E-03 Markov E=    -408.8482700     t=   766599.3
Qu     188597 E=     -405.2137493489 steps=  539 RMS= 0.93815E-03 Markov E=    -408.8482700     t=   766601.0
Qu     188598 E=     -380.4753365740 steps= 1100 RMS= 0.93674E-03 Markov E=    -408.8482700     t=   766605.1
Qu     188599 E=     -403.4604315253 steps=  362 RMS= 0.90203E-03 Markov E=    -408.8482700     t=   766606.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188600  did not converge
Qu     188600 E=  1063713.4369420880 steps= 9309 RMS= 0.54876E-01 Markov E=    -408.8482700     t=   766648.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     188601 E=     -400.7634777244 steps=  602 RMS= 0.98255E-03 Markov E=    -408.8482700     t=   766650.3
Qu     188602 E=     -408.8482707250 steps=  380 RMS= 0.82097E-03 Markov E=    -408.8482700     t=   766651.3
Qu     188603 E=     -400.7634827497 steps=  804 RMS= 0.65105E-03 Markov E=    -408.8482707     t=   766654.2
Qu     188604 E=     -401.0092803421 steps=  617 RMS= 0.93129E-03 Markov E=    -408.8482707     t=   766656.2
Qu     188605 E=     -402.5683389549 steps=  440 RMS= 0.90440E-03 Markov E=    -408.8482707     t=   766657.4
Qu     188606 E=     -405.2489267816 steps=  846 RMS= 0.94996E-03 Markov E=    -408.8482707     t=   766660.4
Qu     188607 E=     -399.8992042075 steps=  507 RMS= 0.96857E-03 Markov E=    -408.8482707     t=   766661.9
Qu     188608 E=     -408.8482190351 steps=  733 RMS= 0.99287E-03 Markov E=    -408.8482707     t=   766664.5
Qu     188609 E=     -396.5684469204 steps=  396 RMS= 0.87820E-03 Markov E=    -408.8482190     t=   766665.5
Qu     188610 E=     -408.8482641181 steps=  390 RMS= 0.71010E-03 Markov E=    -408.8482190     t=   766666.6
Qu     188611 E=     -408.8482636288 steps=  316 RMS= 0.96180E-03 Markov E=    -408.8482641     t=   766667.4
Qu     188612 E=     -390.9703348456 steps=  714 RMS= 0.97629E-03 Markov E=    -408.8482636     t=   766669.8
Qu     188613 E=     -405.2136797376 steps=  484 RMS= 0.95983E-03 Markov E=    -408.8482636     t=   766671.2
Qu     188614 E=     -394.3168710222 steps=  588 RMS= 0.98239E-03 Markov E=    -408.8482636     t=   766673.1
Qu     188615 E=     -405.2137207607 steps=  454 RMS= 0.90514E-03 Markov E=    -408.8482636     t=   766674.4
Qu     188616 E=     -400.7638174241 steps=  780 RMS= 0.75981E-03 Markov E=    -408.8482636     t=   766677.2
WARNING - Quench  188617  did not converge
Qu     188617 E=   912827.5156709921 steps=10000 RMS= 0.12268     Markov E=    -408.8482636     t=   766722.7
Qu     188618 E=     2102.9944665550 steps=  645 RMS= 0.81426E-03 Markov E=    -408.8482636     t=   766724.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188619  did not converge
Qu     188619 E=     -400.6831107953 steps=  992 RMS= 0.69307E-01 Markov E=    -408.8482636     t=   766728.6
Qu     188620 E=     -409.2405084047 steps=  816 RMS= 0.98981E-03 Markov E=    -408.8482636     t=   766731.4
Qu     188621 E=     -400.7634836554 steps=  800 RMS= 0.76348E-03 Markov E=    -409.2405084     t=   766734.3
Qu     188622 E=     -405.2137505502 steps=  389 RMS= 0.74883E-03 Markov E=    -409.2405084     t=   766735.3
Qu     188623 E=     -405.2137587029 steps=  519 RMS= 0.96407E-03 Markov E=    -405.2137506     t=   766736.9
Qu     188624 E=     -408.8482594865 steps=  484 RMS= 0.80933E-03 Markov E=    -405.2137587     t=   766738.4
Qu     188625 E=     -392.3301900735 steps=  506 RMS= 0.84026E-03 Markov E=    -408.8482595     t=   766739.9
Qu     188626 E=     -400.3084572480 steps=  354 RMS= 0.95931E-03 Markov E=    -408.8482595     t=   766740.8
Qu     188627 E=     -408.8482562170 steps=  746 RMS= 0.92338E-03 Markov E=    -408.8482595     t=   766743.4
Qu     188628 E=     -404.9090300317 steps=  538 RMS= 0.80948E-03 Markov E=    -408.8482562     t=   766745.1
Qu     188629 E=     -408.8482760713 steps=  645 RMS= 0.92002E-03 Markov E=    -408.8482562     t=   766747.2
WARNING - Quench  188630  did not converge
Qu     188630 E=  1019778.3619410870 steps=10000 RMS=  1.2871     Markov E=    -408.8482761     t=   766792.0
Qu     188631 E=     -405.2137565716 steps=  657 RMS= 0.75086E-03 Markov E=    -408.8482761     t=   766794.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188632  did not converge
Qu     188632 E=   407369.2439570389 steps= 5933 RMS= 0.50738E-02 Markov E=    -408.8482761     t=   766820.9
Qu     188633 E=     -402.5703659020 steps=  607 RMS= 0.97439E-03 Markov E=    -408.8482761     t=   766822.9
Qu     188634 E=     -405.2137395407 steps=  449 RMS= 0.93942E-03 Markov E=    -408.8482761     t=   766824.2
Qu     188635 E=     -403.0671993553 steps=  384 RMS= 0.86845E-03 Markov E=    -408.8482761     t=   766825.2
Qu     188636 E=     -405.2137418291 steps=  406 RMS= 0.99552E-03 Markov E=    -408.8482761     t=   766826.3
Qu     188637 E=     -408.8482729592 steps=  388 RMS= 0.77718E-03 Markov E=    -408.8482761     t=   766827.4
Qu     188638 E=     -392.6846220219 steps=  820 RMS= 0.94552E-03 Markov E=    -408.8482730     t=   766830.2
Qu     188639 E=     -400.7634450352 steps=  741 RMS= 0.99575E-03 Markov E=    -408.8482730     t=   766832.8
Qu     188640 E=     -385.1468892628 steps=  536 RMS= 0.98968E-03 Markov E=    -408.8482730     t=   766834.6
Qu     188641 E=     -405.2137406800 steps=  696 RMS= 0.79885E-03 Markov E=    -408.8482730     t=   766837.0
Qu     188642 E=     -403.1031431806 steps=  761 RMS= 0.73010E-03 Markov E=    -408.8482730     t=   766839.6
Qu     188643 E=     -405.2137497546 steps=  412 RMS= 0.96215E-03 Markov E=    -408.8482730     t=   766840.8
Qu     188644 E=     -403.3040848506 steps=  656 RMS= 0.92410E-03 Markov E=    -405.2137498     t=   766843.0
Qu     188645 E=     -405.2136963760 steps=  384 RMS= 0.93217E-03 Markov E=    -405.2137498     t=   766844.0
Qu     188646 E=     -405.2137568105 steps=  653 RMS= 0.59666E-03 Markov E=    -405.2136964     t=   766846.2
Qu     188647 E=     -405.2137087099 steps=  390 RMS= 0.82797E-03 Markov E=    -405.2137568     t=   766847.3
Qu     188648 E=     -400.7634611336 steps=  689 RMS= 0.78619E-03 Markov E=    -405.2137087     t=   766849.6
Qu     188649 E=     -405.2137308478 steps=  682 RMS= 0.99920E-03 Markov E=    -405.2137087     t=   766851.9
Qu     188650 E=     -389.1842394825 steps=  824 RMS= 0.71409E-03 Markov E=    -405.2137308     t=   766854.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     188651 E=     -401.7328028471 steps=  574 RMS= 0.86697E-03 Markov E=    -405.2137308     t=   766856.6
Qu     188652 E=     -405.2137558032 steps=  515 RMS= 0.95641E-03 Markov E=    -405.2137308     t=   766858.2
Qu     188653 E=     -395.4653984299 steps=  841 RMS= 0.97403E-03 Markov E=    -405.2137558     t=   766861.2
Qu     188654 E=     -395.9738510898 steps=  713 RMS= 0.87695E-03 Markov E=    -405.2137558     t=   766863.6
Qu     188655 E=     -408.8482690590 steps=  633 RMS= 0.90338E-03 Markov E=    -405.2137558     t=   766865.7
Qu     188656 E=     -381.9132718875 steps=  567 RMS= 0.97901E-03 Markov E=    -408.8482691     t=   766867.5
Qu     188657 E=     2114.8957733405 steps=  459 RMS= 0.89498E-03 Markov E=    -408.8482691     t=   766868.9
Qu     188658 E=     -403.3041043053 steps=  457 RMS= 0.98442E-03 Markov E=    -408.8482691     t=   766870.2
Qu     188659 E=     -396.5684704402 steps=  635 RMS= 0.98944E-03 Markov E=    -408.8482691     t=   766872.3
Qu     188660 E=     -403.0672435711 steps=  423 RMS= 0.87292E-03 Markov E=    -408.8482691     t=   766873.5
Qu     188661 E=     -398.6802964902 steps=  389 RMS= 0.95129E-03 Markov E=    -408.8482691     t=   766874.5
Qu     188662 E=     -400.7936369220 steps=  566 RMS= 0.96206E-03 Markov E=    -408.8482691     t=   766876.3
Qu     188663 E=     -403.3041312708 steps=  767 RMS= 0.89922E-03 Markov E=    -408.8482691     t=   766878.9
Qu     188664 E=     -405.2137619942 steps=  684 RMS= 0.94905E-03 Markov E=    -408.8482691     t=   766881.3
Qu     188665 E=     -383.4000356048 steps=  887 RMS= 0.85038E-03 Markov E=    -408.8482691     t=   766884.6
Qu     188666 E=     -405.2137373863 steps=  418 RMS= 0.80123E-03 Markov E=    -408.8482691     t=   766885.7
Qu     188667 E=     -398.6656363015 steps=  825 RMS= 0.87360E-03 Markov E=    -408.8482691     t=   766888.6
Qu     188668 E=     -408.8482158946 steps=  251 RMS= 0.93104E-03 Markov E=    -408.8482691     t=   766889.2
Qu     188669 E=     -405.1895599981 steps=  789 RMS= 0.68968E-03 Markov E=    -408.8482159     t=   766891.9
Qu     188670 E=     -406.3837135998 steps=  306 RMS= 0.90820E-03 Markov E=    -408.8482159     t=   766892.7
Qu     188671 E=     -408.8482729075 steps=  467 RMS= 0.79021E-03 Markov E=    -408.8482159     t=   766894.1
Qu     188672 E=     -400.1119962196 steps=  399 RMS= 0.81436E-03 Markov E=    -408.8482729     t=   766895.1
Qu     188673 E=     -395.2097722810 steps=  755 RMS= 0.68880E-03 Markov E=    -408.8482729     t=   766897.7
Qu     188674 E=     -400.7676231152 steps=  880 RMS= 0.56358E-03 Markov E=    -408.8482729     t=   766900.8
Qu     188675 E=     -408.8482705123 steps=  369 RMS= 0.96521E-03 Markov E=    -408.8482729     t=   766901.8
Qu     188676 E=     -400.7662490087 steps=  871 RMS= 0.87739E-03 Markov E=    -408.8482705     t=   766904.9
Qu     188677 E=     -400.7634800361 steps=  642 RMS= 0.94600E-03 Markov E=    -408.8482705     t=   766907.0
Qu     188678 E=     -408.8483698174 steps=  909 RMS= 0.99967E-03 Markov E=    -408.8482705     t=   766910.3
Qu     188679 E=     -398.2201763214 steps=  454 RMS= 0.94480E-03 Markov E=    -408.8483698     t=   766911.6
Qu     188680 E=     -407.0854813322 steps=  732 RMS= 0.99890E-03 Markov E=    -408.8483698     t=   766914.1
Qu     188681 E=     -397.5229984640 steps=  399 RMS= 0.89546E-03 Markov E=    -408.8483698     t=   766915.2
Qu     188682 E=     -397.0156991749 steps=  397 RMS= 0.96475E-03 Markov E=    -408.8483698     t=   766916.2
Qu     188683 E=     -396.4018377427 steps= 1396 RMS= 0.91388E-03 Markov E=    -408.8483698     t=   766921.4
Qu     188684 E=     -403.6460690561 steps=  455 RMS= 0.92946E-03 Markov E=    -408.8483698     t=   766922.8
Qu     188685 E=     -402.5683088984 steps=  455 RMS= 0.74674E-03 Markov E=    -408.8483698     t=   766924.1
Qu     188686 E=     -403.4516450229 steps=  447 RMS= 0.86579E-03 Markov E=    -408.8483698     t=   766925.4
Qu     188687 E=     -400.5647423638 steps=  424 RMS= 0.83662E-03 Markov E=    -408.8483698     t=   766926.5
Qu     188688 E=     -397.6209550868 steps=  471 RMS= 0.98723E-03 Markov E=    -408.8483698     t=   766927.9
Qu     188689 E=     -408.8482447863 steps=  341 RMS= 0.86267E-03 Markov E=    -408.8483698     t=   766928.8
Qu     188690 E=     -403.4025080085 steps=  872 RMS= 0.45297E-03 Markov E=    -408.8482448     t=   766931.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188691  did not converge
Qu     188691 E=  1697120.4352248360 steps= 8936 RMS= 0.77964E-01 Markov E=    -408.8482448     t=   766972.4
Qu     188692 E=     -405.2137279766 steps=  377 RMS= 0.88294E-03 Markov E=    -408.8482448     t=   766973.4
Qu     188693 E=     -405.2137149705 steps=  426 RMS= 0.98936E-03 Markov E=    -408.8482448     t=   766974.6
Qu     188694 E=     -408.8914834639 steps=  823 RMS= 0.89286E-03 Markov E=    -408.8482448     t=   766977.4
Qu     188695 E=     -402.5682738380 steps=  801 RMS= 0.91751E-03 Markov E=    -408.8914835     t=   766980.3
Qu     188696 E=     -403.3041152154 steps=  462 RMS= 0.79551E-03 Markov E=    -408.8914835     t=   766981.6
Qu     188697 E=     -405.2136436777 steps=  471 RMS= 0.90758E-03 Markov E=    -408.8914835     t=   766983.0
Qu     188698 E=     -407.0628571439 steps=  845 RMS= 0.67413E-03 Markov E=    -408.8914835     t=   766986.0
Qu     188699 E=     -397.2487541413 steps=  488 RMS= 0.89906E-03 Markov E=    -407.0628571     t=   766987.4
Qu     188700 E=     -398.2201693243 steps=  463 RMS= 0.87283E-03 Markov E=    -407.0628571     t=   766988.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     188701 E=     -391.2867649239 steps=  497 RMS= 0.86241E-03 Markov E=    -407.0628571     t=   766990.3
Qu     188702 E=     -396.7708973263 steps=  521 RMS= 0.92826E-03 Markov E=    -407.0628571     t=   766991.9
Qu     188703 E=     -390.7108977509 steps=  470 RMS= 0.88188E-03 Markov E=    -407.0628571     t=   766993.2
Qu     188704 E=     -403.3041071638 steps=  757 RMS= 0.95075E-03 Markov E=    -407.0628571     t=   766995.9
Qu     188705 E=     -401.0093182481 steps=  411 RMS= 0.89253E-03 Markov E=    -407.0628571     t=   766997.0
Qu     188706 E=     -374.4994268837 steps=  646 RMS= 0.56282E-03 Markov E=    -407.0628571     t=   766999.0
Qu     188707 E=     -406.8620597324 steps=  412 RMS= 0.97057E-03 Markov E=    -407.0628571     t=   767000.2
Qu     188708 E=     -397.8580609652 steps=  569 RMS= 0.94843E-03 Markov E=    -406.8620597     t=   767002.0
Qu     188709 E=     -382.2276327892 steps=  766 RMS= 0.87419E-03 Markov E=    -406.8620597     t=   767004.6
Qu     188710 E=     -397.3203137099 steps=  438 RMS= 0.99851E-03 Markov E=    -406.8620597     t=   767005.8
Qu     188711 E=     -388.1953950764 steps=  513 RMS= 0.53106E-03 Markov E=    -406.8620597     t=   767007.4
Qu     188712 E=     -393.7977759377 steps=  894 RMS= 0.95817E-03 Markov E=    -406.8620597     t=   767010.6
Qu     188713 E=     -397.4689052531 steps=  622 RMS= 0.68763E-03 Markov E=    -406.8620597     t=   767012.6
Qu     188714 E=     -398.0336134791 steps=  669 RMS= 0.89166E-03 Markov E=    -406.8620597     t=   767014.8
Qu     188715 E=     -397.9229359816 steps=  478 RMS= 0.92828E-03 Markov E=    -406.8620597     t=   767016.2
Qu     188716 E=     -396.2789006162 steps=  742 RMS= 0.88840E-03 Markov E=    -406.8620597     t=   767018.6
Qu     188717 E=     -404.1187056480 steps=  499 RMS= 0.94737E-03 Markov E=    -406.8620597     t=   767020.1
Qu     188718 E=     -381.3919933459 steps=  691 RMS= 0.84629E-03 Markov E=    -406.8620597     t=   767022.5
Qu     188719 E=     -393.7514498588 steps=  523 RMS= 0.84807E-03 Markov E=    -406.8620597     t=   767024.0
Qu     188720 E=     -402.6196059558 steps=  424 RMS= 0.97884E-03 Markov E=    -406.8620597     t=   767025.2
Qu     188721 E=     -402.3898960456 steps=  532 RMS= 0.94589E-03 Markov E=    -406.8620597     t=   767026.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188722  did not converge
Qu     188722 E=   407374.3942611124 steps= 6238 RMS= 0.75436E-02 Markov E=    -402.3898960     t=   767055.1
Qu     188723 E=     -384.0745171780 steps=  654 RMS= 0.79050E-03 Markov E=    -402.3898960     t=   767057.2
Qu     188724 E=     -397.0874024828 steps=  422 RMS= 0.97674E-03 Markov E=    -402.3898960     t=   767058.4
Qu     188725 E=     -406.4539039797 steps=  940 RMS= 0.80444E-03 Markov E=    -402.3898960     t=   767061.8
Qu     188726 E=     -385.2938768876 steps=  660 RMS= 0.85883E-03 Markov E=    -406.4539040     t=   767064.0
Qu     188727 E=     -400.8851993219 steps=  967 RMS= 0.87558E-03 Markov E=    -406.4539040     t=   767067.5
Qu     188728 E=     -406.3403986749 steps=  404 RMS= 0.97050E-03 Markov E=    -406.4539040     t=   767068.6
Qu     188729 E=     -387.7840615112 steps=  743 RMS= 0.62289E-03 Markov E=    -406.3403987     t=   767071.2
Qu     188730 E=     -404.3640087174 steps=  856 RMS= 0.80938E-03 Markov E=    -406.3403987     t=   767074.2
Qu     188731 E=     -399.7207245132 steps=  515 RMS= 0.94165E-03 Markov E=    -406.3403987     t=   767075.8
Qu     188732 E=     -379.2272440739 steps=  523 RMS= 0.75428E-03 Markov E=    -406.3403987     t=   767077.4
Qu     188733 E=     -401.7701247942 steps=  495 RMS= 0.81520E-03 Markov E=    -406.3403987     t=   767078.9
Qu     188734 E=     -387.9160976317 steps= 1073 RMS= 0.87019E-03 Markov E=    -406.3403987     t=   767082.8
Qu     188735 E=     -401.7705073778 steps=  504 RMS= 0.99646E-03 Markov E=    -406.3403987     t=   767084.4
Qu     188736 E=     -401.8546667980 steps=  447 RMS= 0.95318E-03 Markov E=    -406.3403987     t=   767085.6
Qu     188737 E=     -406.9845653172 steps=  536 RMS= 0.99491E-03 Markov E=    -406.3403987     t=   767087.3
Qu     188738 E=     -401.8680412309 steps=  660 RMS= 0.62019E-03 Markov E=    -406.9845653     t=   767089.6
Qu     188739 E=     -404.9732629467 steps=  687 RMS= 0.66092E-03 Markov E=    -406.9845653     t=   767091.9
Qu     188740 E=     -406.9845689739 steps=  368 RMS= 0.94113E-03 Markov E=    -404.9732629     t=   767092.9
Qu     188741 E=     2123.8500914607 steps=  667 RMS= 0.99080E-03 Markov E=    -406.9845690     t=   767095.0
Qu     188742 E=     -407.0087697699 steps=  813 RMS= 0.99954E-03 Markov E=    -406.9845690     t=   767097.9
Qu     188743 E=     -407.0087854154 steps=  743 RMS= 0.83828E-03 Markov E=    -407.0087698     t=   767100.6
Qu     188744 E=     -402.5770010833 steps=  677 RMS= 0.86699E-03 Markov E=    -407.0087854     t=   767102.8
Qu     188745 E=     -394.6831368881 steps=  828 RMS= 0.74894E-03 Markov E=    -407.0087854     t=   767105.8
Qu     188746 E=     -400.4407833773 steps=  461 RMS= 0.92001E-03 Markov E=    -407.0087854     t=   767107.1
Qu     188747 E=     -406.9845816920 steps=  715 RMS= 0.91728E-03 Markov E=    -407.0087854     t=   767109.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188748  did not converge
Qu     188748 E=   407372.0258480800 steps= 4937 RMS= 0.49586E-02 Markov E=    -406.9845817     t=   767131.6
Qu     188749 E=     -400.8118134037 steps=  738 RMS= 0.52453E-03 Markov E=    -406.9845817     t=   767134.1
Qu     188750 E=     -382.7548983344 steps=  719 RMS= 0.93160E-03 Markov E=    -406.9845817     t=   767136.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     188751 E=     -402.6869359347 steps=  860 RMS= 0.71290E-03 Markov E=    -406.9845817     t=   767139.6
Qu     188752 E=     -407.0087548410 steps=  806 RMS= 0.97614E-03 Markov E=    -406.9845817     t=   767142.5
Qu     188753 E=     -386.6934945651 steps=  625 RMS= 0.89622E-03 Markov E=    -407.0087548     t=   767144.5
Qu     188754 E=     -400.4407636890 steps=  673 RMS= 0.80839E-03 Markov E=    -407.0087548     t=   767146.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188755  did not converge
Qu     188755 E=   943185.7660804758 steps= 8035 RMS= 0.47841E-01 Markov E=    -407.0087548     t=   767183.5
Qu     188756 E=     -400.7997021731 steps=  424 RMS= 0.96247E-03 Markov E=    -407.0087548     t=   767184.7
Qu     188757 E=     -407.4601569395 steps=  317 RMS= 0.98748E-03 Markov E=    -407.0087548     t=   767185.5
Qu     188758 E=     -406.6758906391 steps=  359 RMS= 0.95932E-03 Markov E=    -407.4601569     t=   767186.4
Qu     188759 E=     -403.0672171325 steps=  650 RMS= 0.98535E-03 Markov E=    -406.6758906     t=   767188.6
Qu     188760 E=     -404.9090439879 steps=  647 RMS= 0.74240E-03 Markov E=    -406.6758906     t=   767190.8
Qu     188761 E=     -386.0183815200 steps=  679 RMS= 0.95078E-03 Markov E=    -406.6758906     t=   767193.0
Qu     188762 E=     -406.3837083913 steps=  676 RMS= 0.72227E-03 Markov E=    -406.6758906     t=   767195.3
WARNING - Quench  188763  did not converge
Qu     188763 E=   971343.5306487653 steps=10000 RMS= 0.12870     Markov E=    -406.3837084     t=   767240.2
Qu     188764 E=     -399.8508976166 steps=  413 RMS= 0.81194E-03 Markov E=    -406.3837084     t=   767241.4
Qu     188765 E=     -397.0874063972 steps=  477 RMS= 0.91866E-03 Markov E=    -406.3837084     t=   767242.8
Qu     188766 E=     -403.0672149173 steps=  435 RMS= 0.95459E-03 Markov E=    -406.3837084     t=   767244.0
Qu     188767 E=     -401.8868398633 steps=  465 RMS= 0.97040E-03 Markov E=    -406.3837084     t=   767245.4
Qu     188768 E=     -398.5730193079 steps=  487 RMS= 0.95830E-03 Markov E=    -406.3837084     t=   767246.8
Qu     188769 E=     -404.9090311890 steps=  505 RMS= 0.90834E-03 Markov E=    -406.3837084     t=   767248.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188770  did not converge
Qu     188770 E=   426679.9159807737 steps= 5960 RMS= 0.62258E-02 Markov E=    -406.3837084     t=   767275.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188771  did not converge
Qu     188771 E=     -404.9893517643 steps=  987 RMS= 0.63839E-02 Markov E=    -406.3837084     t=   767279.0
Qu     188772 E=     -404.9090315105 steps=  461 RMS= 0.77496E-03 Markov E=    -404.9893518     t=   767280.3
Qu     188773 E=     -395.9655981585 steps= 1230 RMS= 0.95519E-03 Markov E=    -404.9090315     t=   767284.9
Qu     188774 E=     -397.0179711842 steps=  422 RMS= 0.93763E-03 Markov E=    -404.9090315     t=   767286.1
Qu     188775 E=     -404.9090289646 steps=  475 RMS= 0.75657E-03 Markov E=    -404.9090315     t=   767287.5
Qu     188776 E=     -403.1031440804 steps=  918 RMS= 0.67602E-03 Markov E=    -404.9090290     t=   767290.9
Qu     188777 E=     -404.9090344956 steps=  368 RMS= 0.83110E-03 Markov E=    -404.9090290     t=   767291.8
Qu     188778 E=     -406.6759497747 steps=  465 RMS= 0.88060E-03 Markov E=    -404.9090345     t=   767293.2
Qu     188779 E=     -400.7008854972 steps=  895 RMS= 0.91430E-03 Markov E=    -406.6759498     t=   767296.4
Qu     188780 E=     -406.6759387736 steps=  412 RMS= 0.93209E-03 Markov E=    -406.6759498     t=   767297.5
Qu     188781 E=     -406.6759550739 steps=  477 RMS= 0.97931E-03 Markov E=    -406.6759388     t=   767299.0
Qu     188782 E=     -388.8636128364 steps=  582 RMS= 0.99973E-03 Markov E=    -406.6759551     t=   767300.8
Qu     188783 E=     -402.0517862878 steps=  369 RMS= 0.92446E-03 Markov E=    -406.6759551     t=   767301.8
Qu     188784 E=     -405.0361678354 steps=  838 RMS= 0.97954E-03 Markov E=    -406.6759551     t=   767304.7
Qu     188785 E=     -397.0878005517 steps=  659 RMS= 0.83168E-03 Markov E=    -406.6759551     t=   767306.9
Qu     188786 E=     -388.8222052237 steps=  506 RMS= 0.95977E-03 Markov E=    -406.6759551     t=   767308.4
Qu     188787 E=     -403.1031337725 steps=  439 RMS= 0.98867E-03 Markov E=    -406.6759551     t=   767309.6
Qu     188788 E=     -404.9090427533 steps=  585 RMS= 0.97951E-03 Markov E=    -406.6759551     t=   767311.5
Qu     188789 E=     -406.6759465726 steps=  375 RMS= 0.84612E-03 Markov E=    -404.9090428     t=   767312.5
WARNING - Quench  188790  did not converge
Qu     188790 E=  1019783.2277931130 steps=10000 RMS= 0.29313     Markov E=    -406.6759466     t=   767357.6
Qu     188791 E=     -397.0874314848 steps=  590 RMS= 0.84603E-03 Markov E=    -406.6759466     t=   767359.5
Qu     188792 E=     -395.5449963300 steps=  665 RMS= 0.82081E-03 Markov E=    -406.6759466     t=   767361.7
Qu     188793 E=     -392.5499184574 steps=  847 RMS= 0.98153E-03 Markov E=    -406.6759466     t=   767364.8
Qu     188794 E=     -406.6759469855 steps=  321 RMS= 0.79088E-03 Markov E=    -406.6759466     t=   767365.6
Qu     188795 E=     -404.9090377561 steps=  442 RMS= 0.78460E-03 Markov E=    -406.6759470     t=   767366.9
Qu     188796 E=     -404.8994549615 steps=  770 RMS= 0.97427E-03 Markov E=    -406.6759470     t=   767369.5
Qu     188797 E=     -406.6759399381 steps=  358 RMS= 0.92591E-03 Markov E=    -406.6759470     t=   767370.5
Qu     188798 E=     -404.9090391165 steps=  816 RMS= 0.69745E-03 Markov E=    -406.6759399     t=   767373.4
Qu     188799 E=     -401.5585850991 steps=  376 RMS= 0.99868E-03 Markov E=    -404.9090391     t=   767374.3
Qu     188800 E=     -403.1135895646 steps=  661 RMS= 0.98144E-03 Markov E=    -404.9090391     t=   767376.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     188801 E=     -403.1031305714 steps=  485 RMS= 0.76918E-03 Markov E=    -404.9090391     t=   767378.1
Qu     188802 E=     -404.9061677034 steps=  808 RMS= 0.82277E-03 Markov E=    -404.9090391     t=   767380.9
Qu     188803 E=     -389.5503740750 steps=  898 RMS= 0.54555E-03 Markov E=    -404.9061677     t=   767384.0
Qu     188804 E=     -385.1901564344 steps=  558 RMS= 0.81448E-03 Markov E=    -404.9061677     t=   767385.8
Qu     188805 E=     -404.9090205404 steps=  343 RMS= 0.84524E-03 Markov E=    -404.9061677     t=   767386.7
Qu     188806 E=     -403.0672308211 steps=  396 RMS= 0.91557E-03 Markov E=    -404.9090205     t=   767387.8
Qu     188807 E=     -404.4532538483 steps=  911 RMS= 0.89309E-03 Markov E=    -403.0672308     t=   767391.1
Qu     188808 E=     -399.8329909062 steps=  450 RMS= 0.90223E-03 Markov E=    -404.4532538     t=   767392.4
Qu     188809 E=     -393.4181467438 steps=  617 RMS= 0.96882E-03 Markov E=    -404.4532538     t=   767394.4
Qu     188810 E=     -395.5449988515 steps=  466 RMS= 0.99092E-03 Markov E=    -404.4532538     t=   767395.8
Qu     188811 E=     -401.0273822276 steps=  467 RMS= 0.96789E-03 Markov E=    -404.4532538     t=   767397.1
Qu     188812 E=     -403.1031417783 steps=  549 RMS= 0.98459E-03 Markov E=    -404.4532538     t=   767398.9
Qu     188813 E=     -406.6759528866 steps=  508 RMS= 0.92781E-03 Markov E=    -404.4532538     t=   767400.5
Qu     188814 E=     -404.9090382907 steps=  388 RMS= 0.95208E-03 Markov E=    -406.6759529     t=   767401.5
Qu     188815 E=     -381.2677657385 steps=  490 RMS= 0.83478E-03 Markov E=    -404.9090383     t=   767403.0
Qu     188816 E=     -404.9090334481 steps=  608 RMS= 0.98619E-03 Markov E=    -404.9090383     t=   767405.0
Qu     188817 E=     -391.3536067349 steps=  529 RMS= 0.99003E-03 Markov E=    -404.9090334     t=   767406.6
Qu     188818 E=     -404.9090283153 steps=  633 RMS= 0.91319E-03 Markov E=    -404.9090334     t=   767408.7
Qu     188819 E=     -404.9090328368 steps=  335 RMS= 0.86051E-03 Markov E=    -404.9090283     t=   767409.6
Qu     188820 E=     -393.4383099210 steps=  763 RMS= 0.71605E-03 Markov E=    -404.9090328     t=   767412.3
Qu     188821 E=     -404.9090383195 steps=  667 RMS= 0.93997E-03 Markov E=    -404.9090328     t=   767414.5
Qu     188822 E=     -404.9090338103 steps=  676 RMS= 0.83767E-03 Markov E=    -404.9090383     t=   767416.9
Qu     188823 E=     -404.9090210124 steps=  312 RMS= 0.86428E-03 Markov E=    -404.9090338     t=   767417.6
Qu     188824 E=     -391.0052098091 steps=  783 RMS= 0.84247E-03 Markov E=    -404.9090210     t=   767420.4
Qu     188825 E=     -403.1031342676 steps=  710 RMS= 0.97421E-03 Markov E=    -404.9090210     t=   767422.8
Qu     188826 E=     -404.9090389307 steps=  510 RMS= 0.97006E-03 Markov E=    -404.9090210     t=   767424.4
Qu     188827 E=     -403.0672456700 steps=  390 RMS= 0.85908E-03 Markov E=    -404.9090389     t=   767425.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188828  did not converge
Qu     188828 E=   912829.5474552000 steps= 9023 RMS= 0.24697E-01 Markov E=    -404.9090389     t=   767466.2
Qu     188829 E=     -404.9090301916 steps=  539 RMS= 0.71103E-03 Markov E=    -404.9090389     t=   767467.9
Qu     188830 E=     -404.9090472891 steps=  624 RMS= 0.99696E-03 Markov E=    -404.9090302     t=   767470.0
Qu     188831 E=     -404.9090274813 steps=  648 RMS= 0.97534E-03 Markov E=    -404.9090473     t=   767472.1
Qu     188832 E=     -404.9090467898 steps=  586 RMS= 0.68860E-03 Markov E=    -404.9090275     t=   767474.0
Qu     188833 E=     -401.5585610503 steps=  405 RMS= 0.98990E-03 Markov E=    -404.9090468     t=   767475.2
Qu     188834 E=     -397.0874130573 steps=  657 RMS= 0.88605E-03 Markov E=    -404.9090468     t=   767477.3
WARNING - Quench  188835  did not converge
Qu     188835 E=   971343.9436178568 steps=10000 RMS= 0.43697     Markov E=    -404.9090468     t=   767522.6
Qu     188836 E=     -385.1462100782 steps=  495 RMS= 0.97697E-03 Markov E=    -404.9090468     t=   767524.3
Qu     188837 E=     -391.4627517417 steps=  489 RMS= 0.99525E-03 Markov E=    -404.9090468     t=   767526.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188838  did not converge
Qu     188838 E=   426673.4033572485 steps= 8169 RMS= 0.62150E-02 Markov E=    -404.9090468     t=   767571.7
WARNING - Quench  188839  did not converge
Qu     188839 E=  1671649.4648540270 steps=10000 RMS=  1.8527     Markov E=    -404.9090468     t=   767628.3
Qu     188840 E=     -403.1031280921 steps=  782 RMS= 0.73438E-03 Markov E=    -404.9090468     t=   767631.6
Qu     188841 E=     -404.6597915211 steps=  322 RMS= 0.89891E-03 Markov E=    -403.1031281     t=   767632.5
Qu     188842 E=     -390.3694227389 steps=  718 RMS= 0.96145E-03 Markov E=    -404.6597915     t=   767635.5
WARNING - Quench  188843  did not converge
Qu     188843 E=   419325.4166587780 steps=10000 RMS= 0.18329E-01 Markov E=    -404.6597915     t=   767691.3
Qu     188844 E=     -403.1221810405 steps=  851 RMS= 0.99782E-03 Markov E=    -404.6597915     t=   767695.1
Qu     188845 E=     -400.1463309873 steps=  469 RMS= 0.97275E-03 Markov E=    -403.1221810     t=   767696.6
Qu     188846 E=     -404.6597914013 steps=  551 RMS= 0.98900E-03 Markov E=    -403.1221810     t=   767698.7
Qu     188847 E=     -402.7339467675 steps=  357 RMS= 0.96058E-03 Markov E=    -404.6597914     t=   767699.7
Qu     188848 E=     -392.7710433208 steps=  516 RMS= 0.78093E-03 Markov E=    -404.6597914     t=   767701.6
WARNING - Quench  188849  did not converge
Qu     188849 E=   405178.8914882161 steps=10000 RMS= 0.28344     Markov E=    -404.6597914     t=   767756.1
Qu     188850 E=     -403.0672231189 steps=  869 RMS= 0.90026E-03 Markov E=    -404.6597914     t=   767759.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     188851 E=     -404.9089759860 steps=  650 RMS= 0.94847E-03 Markov E=    -404.6597914     t=   767762.5
Qu     188852 E=     -401.0269995686 steps=  857 RMS= 0.85634E-03 Markov E=    -404.9089760     t=   767766.3
Qu     188853 E=     -397.0874011225 steps=  785 RMS= 0.82110E-03 Markov E=    -404.9089760     t=   767769.6
Qu     188854 E=     -399.7749027951 steps=  490 RMS= 0.86235E-03 Markov E=    -404.9089760     t=   767771.3
Qu     188855 E=     -404.9090098751 steps=  610 RMS= 0.98737E-03 Markov E=    -404.9089760     t=   767773.6
Qu     188856 E=     -395.1761714797 steps=  429 RMS= 0.96820E-03 Markov E=    -404.9090099     t=   767774.9
Qu     188857 E=     -404.9090214915 steps=  410 RMS= 0.99204E-03 Markov E=    -404.9090099     t=   767776.2
Qu     188858 E=     -406.6759501721 steps=  341 RMS= 0.94676E-03 Markov E=    -404.9090215     t=   767777.2
Qu     188859 E=     -406.6759416552 steps=  339 RMS= 0.96861E-03 Markov E=    -406.6759502     t=   767778.2
Qu     188860 E=     -398.6628283017 steps=  576 RMS= 0.89668E-03 Markov E=    -406.6759417     t=   767780.3
Qu     188861 E=     -402.3899007967 steps=  562 RMS= 0.86835E-03 Markov E=    -406.6759417     t=   767782.4
Qu     188862 E=     -398.6628327884 steps=  561 RMS= 0.99838E-03 Markov E=    -406.6759417     t=   767784.5
Qu     188863 E=     -384.0589544997 steps=  809 RMS= 0.81386E-03 Markov E=    -406.6759417     t=   767787.7
Qu     188864 E=     -399.8509244049 steps=  532 RMS= 0.97647E-03 Markov E=    -406.6759417     t=   767789.6
Qu     188865 E=     -388.7256992892 steps=  537 RMS= 0.99238E-03 Markov E=    -406.6759417     t=   767791.5
Qu     188866 E=     -403.0672367309 steps=  661 RMS= 0.97480E-03 Markov E=    -406.6759417     t=   767794.2
Qu     188867 E=     -401.0273821838 steps=  535 RMS= 0.78323E-03 Markov E=    -406.6759417     t=   767796.2
Qu     188868 E=     -391.2867290382 steps=  470 RMS= 0.91080E-03 Markov E=    -406.6759417     t=   767797.7
Qu     188869 E=     -404.9090391571 steps=  500 RMS= 0.79463E-03 Markov E=    -406.6759417     t=   767799.5
Qu     188870 E=     -389.3655623277 steps=  397 RMS= 0.83873E-03 Markov E=    -404.9090392     t=   767800.7
Qu     188871 E=     -404.9090305037 steps=  605 RMS= 0.85493E-03 Markov E=    -404.9090392     t=   767803.0
Qu     188872 E=     -399.8509679170 steps=  562 RMS= 0.88440E-03 Markov E=    -404.9090305     t=   767805.0
Qu     188873 E=     -404.9090258489 steps=  472 RMS= 0.90745E-03 Markov E=    -404.9090305     t=   767806.6
Qu     188874 E=     -406.6759458248 steps=  475 RMS= 0.87541E-03 Markov E=    -404.9090258     t=   767808.2
Qu     188875 E=     -397.0873504652 steps=  904 RMS= 0.87689E-03 Markov E=    -406.6759458     t=   767812.2
Qu     188876 E=     -406.6759550815 steps=  413 RMS= 0.85423E-03 Markov E=    -406.6759458     t=   767813.5
Qu     188877 E=     -406.6759359971 steps=  462 RMS= 0.94439E-03 Markov E=    -406.6759551     t=   767815.0
Qu     188878 E=     -392.7228749674 steps=  504 RMS= 0.62763E-03 Markov E=    -406.6759360     t=   767816.8
Qu     188879 E=     -395.0831442495 steps=  470 RMS= 0.96788E-03 Markov E=    -406.6759360     t=   767818.3
Qu     188880 E=     -406.6756119423 steps=  346 RMS= 0.82384E-03 Markov E=    -406.6759360     t=   767819.3
Qu     188881 E=     -404.9090008468 steps=  729 RMS= 0.85757E-03 Markov E=    -406.6756119     t=   767822.3
Qu     188882 E=     -397.8326389562 steps=  710 RMS= 0.91320E-03 Markov E=    -404.9090008     t=   767825.2
Qu     188883 E=     -404.9090201752 steps=  699 RMS= 0.95981E-03 Markov E=    -404.9090008     t=   767828.0
Qu     188884 E=     -404.9090381294 steps=  493 RMS= 0.99719E-03 Markov E=    -404.9090202     t=   767829.7
Qu     188885 E=     -397.0874248908 steps=  821 RMS= 0.68401E-03 Markov E=    -404.9090381     t=   767833.2
Qu     188886 E=     -393.2431448138 steps=  455 RMS= 0.92422E-03 Markov E=    -404.9090381     t=   767834.7
Qu     188887 E=     -406.3849039160 steps=  907 RMS= 0.96324E-03 Markov E=    -404.9090381     t=   767838.7
Qu     188888 E=     -408.8482073325 steps=  333 RMS= 0.87460E-03 Markov E=    -406.3849039     t=   767839.6
Qu     188889 E=     -408.8482513995 steps=  385 RMS= 0.98333E-03 Markov E=    -408.8482073     t=   767840.8
Qu     188890 E=     -400.5647324082 steps=  548 RMS= 0.91895E-03 Markov E=    -408.8482514     t=   767842.7
Qu     188891 E=     -408.8482618667 steps=  475 RMS= 0.76840E-03 Markov E=    -408.8482514     t=   767844.3
Qu     188892 E=     -408.8482459261 steps=  352 RMS= 0.75555E-03 Markov E=    -408.8482619     t=   767845.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188893  did not converge
Qu     188893 E=   912827.3851179036 steps= 9812 RMS= 0.44076E-01 Markov E=    -408.8482459     t=   767901.3
Qu     188894 E=     -404.6158552192 steps=  414 RMS= 0.93641E-03 Markov E=    -408.8482459     t=   767902.6
Qu     188895 E=     -400.5647243234 steps=  571 RMS= 0.99170E-03 Markov E=    -408.8482459     t=   767904.7
Qu     188896 E=     -405.2137182524 steps=  498 RMS= 0.95788E-03 Markov E=    -408.8482459     t=   767906.4
Qu     188897 E=     -407.1197035891 steps=  624 RMS= 0.80549E-03 Markov E=    -408.8482459     t=   767908.8
Qu     188898 E=     -408.8482594009 steps=  390 RMS= 0.75881E-03 Markov E=    -408.8482459     t=   767910.0
Qu     188899 E=     -401.6456299212 steps=  799 RMS= 0.88110E-03 Markov E=    -408.8482594     t=   767913.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188900  did not converge
Qu     188900 E= 55082339.6074582200 steps= 8706 RMS=  6.1846     Markov E=    -408.8482594     t=   767965.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     188901 E=     -384.9152722127 steps=  831 RMS= 0.93324E-03 Markov E=    -408.8482594     t=   767969.3
Qu     188902 E=     -398.0439436519 steps=  533 RMS= 0.97788E-03 Markov E=    -408.8482594     t=   767971.3
Qu     188903 E=     -405.2137025024 steps=  602 RMS= 0.90118E-03 Markov E=    -408.8482594     t=   767973.7
Qu     188904 E=     -407.0449622166 steps=  501 RMS= 0.76923E-03 Markov E=    -408.8482594     t=   767975.5
Qu     188905 E=     -393.4951663861 steps=  538 RMS= 0.97145E-03 Markov E=    -408.8482594     t=   767977.5
Qu     188906 E=     -396.5684268698 steps=  651 RMS= 0.98083E-03 Markov E=    -408.8482594     t=   767980.1
Qu     188907 E=     -398.0439351906 steps=  524 RMS= 0.94718E-03 Markov E=    -408.8482594     t=   767982.0
Qu     188908 E=     -402.5683341264 steps=  503 RMS= 0.91432E-03 Markov E=    -408.8482594     t=   767983.7
Qu     188909 E=     -407.0449539551 steps=  475 RMS= 0.94323E-03 Markov E=    -408.8482594     t=   767985.3
Qu     188910 E=     -397.0780791035 steps=  671 RMS= 0.74298E-03 Markov E=    -408.8482594     t=   767988.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188911  did not converge
Qu     188911 E=   426671.9254024836 steps= 6968 RMS= 0.11992E-01 Markov E=    -408.8482594     t=   768027.7
Qu     188912 E=     -399.2591113290 steps=  460 RMS= 0.93398E-03 Markov E=    -408.8482594     t=   768029.2
Qu     188913 E=     -405.2137265087 steps=  462 RMS= 0.76990E-03 Markov E=    -408.8482594     t=   768030.7
Qu     188914 E=     -400.5647326014 steps=  674 RMS= 0.99363E-03 Markov E=    -408.8482594     t=   768033.4
Qu     188915 E=     -400.5091090195 steps=  942 RMS= 0.81069E-03 Markov E=    -408.8482594     t=   768037.6
Qu     188916 E=     -387.6318519320 steps=  828 RMS= 0.99307E-03 Markov E=    -408.8482594     t=   768041.1
Qu     188917 E=     -403.0672130602 steps=  589 RMS= 0.99618E-03 Markov E=    -408.8482594     t=   768043.4
Qu     188918 E=     -405.2136841354 steps=  663 RMS= 0.89007E-03 Markov E=    -408.8482594     t=   768046.0
Qu     188919 E=     -408.8482664578 steps=  343 RMS= 0.76527E-03 Markov E=    -405.2136841     t=   768046.9
Qu     188920 E=     -405.2137409627 steps=  477 RMS= 0.94910E-03 Markov E=    -408.8482665     t=   768048.6
Qu     188921 E=     -405.2137308295 steps=  557 RMS= 0.86553E-03 Markov E=    -408.8482665     t=   768050.7
Qu     188922 E=     -400.7634686140 steps=  781 RMS= 0.90950E-03 Markov E=    -408.8482665     t=   768054.0
Qu     188923 E=     -408.8482619282 steps=  351 RMS= 0.73104E-03 Markov E=    -408.8482665     t=   768055.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188924  did not converge
Qu     188924 E=   418580.9991617221 steps= 6101 RMS= 0.53207E-02 Markov E=    -408.8482619     t=   768089.0
Qu     188925 E=     -405.2137526983 steps=  492 RMS= 0.95152E-03 Markov E=    -408.8482619     t=   768090.7
Qu     188926 E=     -400.5645735605 steps=  656 RMS= 0.93520E-03 Markov E=    -408.8482619     t=   768093.3
Qu     188927 E=     -387.3837034581 steps=  725 RMS= 0.90021E-03 Markov E=    -408.8482619     t=   768096.2
Qu     188928 E=     -383.6496938104 steps=  640 RMS= 0.98252E-03 Markov E=    -408.8482619     t=   768098.7
Qu     188929 E=     -388.0017056340 steps=  864 RMS= 0.59762E-03 Markov E=    -408.8482619     t=   768102.6
Qu     188930 E=     -405.2136989244 steps=  353 RMS= 0.88853E-03 Markov E=    -408.8482619     t=   768103.6
Qu     188931 E=     -400.7634767925 steps=  694 RMS= 0.74144E-03 Markov E=    -408.8482619     t=   768106.5
Qu     188932 E=     -382.6008533696 steps=  793 RMS= 0.87268E-03 Markov E=    -408.8482619     t=   768109.9
Qu     188933 E=     -405.5880156961 steps=  857 RMS= 0.98795E-03 Markov E=    -408.8482619     t=   768113.6
Qu     188934 E=     -405.2137474500 steps=  417 RMS= 0.83144E-03 Markov E=    -408.8482619     t=   768114.9
Qu     188935 E=     -407.8858980662 steps=  357 RMS= 0.89567E-03 Markov E=    -405.2137475     t=   768115.9
Qu     188936 E=     -402.7790019519 steps=  483 RMS= 0.84414E-03 Markov E=    -407.8858981     t=   768117.6
Qu     188937 E=     -399.7133561408 steps=  688 RMS= 0.97485E-03 Markov E=    -407.8858981     t=   768120.4
Qu     188938 E=     -403.6627668016 steps=  896 RMS= 0.95364E-03 Markov E=    -407.8858981     t=   768124.3
WARNING - Quench  188939  did not converge
Qu     188939 E=  1011015.6550283640 steps=10000 RMS=  1.3481     Markov E=    -407.8858981     t=   768180.7
Qu     188940 E=     -405.9660054696 steps=  696 RMS= 0.88322E-03 Markov E=    -407.8858981     t=   768183.5
Qu     188941 E=     -384.1297093200 steps=  614 RMS= 0.91260E-03 Markov E=    -407.8858981     t=   768185.9
Qu     188942 E=     -395.3714299474 steps=  581 RMS= 0.97653E-03 Markov E=    -407.8858981     t=   768188.1
Qu     188943 E=     -406.0894142571 steps=  506 RMS= 0.94527E-03 Markov E=    -407.8858981     t=   768189.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188944  did not converge
Qu     188944 E=  1063712.0801562670 steps= 8247 RMS= 0.15392E-01 Markov E=    -407.8858981     t=   768237.4
Qu     188945 E=     -390.6758180201 steps=  657 RMS= 0.94322E-03 Markov E=    -407.8858981     t=   768240.0
Qu     188946 E=     -401.1799212384 steps=  467 RMS= 0.84544E-03 Markov E=    -407.8858981     t=   768241.6
WARNING - Quench  188947  did not converge
Qu     188947 E=  1063063.6306848970 steps=10000 RMS= 0.63177     Markov E=    -407.8858981     t=   768297.7
Qu     188948 E=     -395.5232612337 steps=  840 RMS= 0.90785E-03 Markov E=    -407.8858981     t=   768301.4
Qu     188949 E=     -390.6501690226 steps=  614 RMS= 0.92734E-03 Markov E=    -407.8858981     t=   768303.8
Qu     188950 E=     -407.8859192724 steps=  570 RMS= 0.90161E-03 Markov E=    -407.8858981     t=   768306.0
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     188951 E=     -407.8859205132 steps=  521 RMS= 0.77978E-03 Markov E=    -407.8859193     t=   768307.9
Qu     188952 E=     -407.8859113886 steps=  344 RMS= 0.72747E-03 Markov E=    -407.8859205     t=   768308.9
Qu     188953 E=     -407.8859023517 steps=  426 RMS= 0.91168E-03 Markov E=    -407.8859114     t=   768310.3
Qu     188954 E=     -401.1397992348 steps=  531 RMS= 0.84186E-03 Markov E=    -407.8859024     t=   768312.2
Qu     188955 E=     -407.8859140003 steps=  606 RMS= 0.82512E-03 Markov E=    -407.8859024     t=   768314.6
Qu     188956 E=     -406.0893822021 steps=  360 RMS= 0.95430E-03 Markov E=    -407.8859140     t=   768315.6
Qu     188957 E=     -401.1283363531 steps=  462 RMS= 0.96713E-03 Markov E=    -407.8859140     t=   768317.2
Qu     188958 E=     -407.8963981482 steps=  677 RMS= 0.98807E-03 Markov E=    -407.8859140     t=   768319.9
Qu     188959 E=     -407.8967830471 steps=  818 RMS= 0.68656E-03 Markov E=    -407.8963981     t=   768323.4
Qu     188960 E=     -402.7790011645 steps=  479 RMS= 0.81118E-03 Markov E=    -407.8967830     t=   768325.0
Qu     188961 E=     -392.8702189377 steps=  569 RMS= 0.62411E-03 Markov E=    -407.8967830     t=   768327.1
Qu     188962 E=     -407.8859073279 steps=  352 RMS= 0.92644E-03 Markov E=    -407.8967830     t=   768328.1
Qu     188963 E=     -407.8859008884 steps=  292 RMS= 0.86227E-03 Markov E=    -407.8859073     t=   768328.9
Qu     188964 E=     -407.8859172186 steps=  759 RMS= 0.89508E-03 Markov E=    -407.8859009     t=   768332.1
Qu     188965 E=     -407.8859092711 steps=  365 RMS= 0.98815E-03 Markov E=    -407.8859172     t=   768333.3
Qu     188966 E=     -401.0032831962 steps=  456 RMS= 0.98275E-03 Markov E=    -407.8859093     t=   768334.8
Qu     188967 E=     -392.7575968853 steps=  447 RMS= 0.99439E-03 Markov E=    -407.8859093     t=   768336.3
Qu     188968 E=     -397.1151667558 steps=  433 RMS= 0.87076E-03 Markov E=    -407.8859093     t=   768337.6
Qu     188969 E=     -407.8859107366 steps=  368 RMS= 0.97703E-03 Markov E=    -407.8859093     t=   768338.7
Qu     188970 E=     -408.4175795284 steps=  452 RMS= 0.91500E-03 Markov E=    -407.8859107     t=   768340.2
Qu     188971 E=     -403.4662988651 steps=  427 RMS= 0.98592E-03 Markov E=    -408.4175795     t=   768341.6
Qu     188972 E=     -392.4120590949 steps=  737 RMS= 0.91670E-03 Markov E=    -408.4175795     t=   768344.6
Qu     188973 E=     -401.6789909926 steps=  768 RMS= 0.74421E-03 Markov E=    -408.4175795     t=   768347.7
Qu     188974 E=     -394.7291110086 steps=  716 RMS= 0.77569E-03 Markov E=    -408.4175795     t=   768350.6
Qu     188975 E=     -400.5348569390 steps=  371 RMS= 0.88550E-03 Markov E=    -408.4175795     t=   768351.7
Qu     188976 E=     -401.5999753014 steps=  624 RMS= 0.89550E-03 Markov E=    -408.4175795     t=   768354.2
Qu     188977 E=     -393.3684854803 steps=  813 RMS= 0.83311E-03 Markov E=    -408.4175795     t=   768357.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  188978  did not converge
Qu     188978 E=   414426.5435022180 steps= 7558 RMS= 0.99522E-02 Markov E=    -408.4175795     t=   768400.7
Qu     188979 E=     -408.7932251835 steps=  401 RMS= 0.94640E-03 Markov E=    -408.4175795     t=   768401.9
Qu     188980 E=     -404.7181990211 steps=  429 RMS= 0.94552E-03 Markov E=    -408.7932252     t=   768403.3
WARNING - Quench  188981  did not converge
Qu     188981 E= 20463723.6846070300 steps=10000 RMS=  22.789     Markov E=    -408.7932252     t=   768462.8
Qu     188982 E=     -398.3030065530 steps=  672 RMS= 0.70871E-03 Markov E=    -408.7932252     t=   768465.4
Qu     188983 E=     -408.7932177902 steps=  365 RMS= 0.95777E-03 Markov E=    -408.7932252     t=   768466.5
Qu     188984 E=     -388.8359220820 steps=  924 RMS= 0.89797E-03 Markov E=    -408.7932178     t=   768470.6
Qu     188985 E=     -405.0133101719 steps=  498 RMS= 0.94774E-03 Markov E=    -408.7932178     t=   768472.4
Qu     188986 E=     -408.7932410967 steps=  341 RMS= 0.97058E-03 Markov E=    -408.7932178     t=   768473.3
Qu     188987 E=     -404.2017009313 steps=  737 RMS= 0.73642E-03 Markov E=    -408.7932411     t=   768476.5
Qu     188988 E=     -409.6028661735 steps=  388 RMS= 0.95963E-03 Markov E=    -408.7932411     t=   768477.7
Qu     188989 E=     -398.0769317113 steps=  634 RMS= 0.92752E-03 Markov E=    -409.6028662     t=   768480.2
Qu     188990 E=     -398.4811371458 steps=  601 RMS= 0.83214E-03 Markov E=    -409.6028662     t=   768482.5
Qu     188991 E=     -409.6028637966 steps=  665 RMS= 0.92891E-03 Markov E=    -409.6028662     t=   768485.2
Qu     188992 E=     -401.5734943972 steps=  690 RMS= 0.91580E-03 Markov E=    -409.6028638     t=   768488.1
Qu     188993 E=     -403.9360421230 steps=  416 RMS= 0.96293E-03 Markov E=    -409.6028638     t=   768489.4
Qu     188994 E=     -409.6028679755 steps=  654 RMS= 0.80758E-03 Markov E=    -409.6028638     t=   768492.0
Qu     188995 E=     -401.5734831506 steps=  700 RMS= 0.99740E-03 Markov E=    -409.6028680     t=   768495.0
Qu     188996 E=     -401.5734875269 steps=  549 RMS= 0.97712E-03 Markov E=    -409.6028680     t=   768497.0
Qu     188997 E=     -394.2124565291 steps=  598 RMS= 0.80661E-03 Markov E=    -409.6028680     t=   768499.2
Qu     188998 E=     -405.8921991736 steps=  694 RMS= 0.95988E-03 Markov E=    -409.6028680     t=   768502.0
Qu     188999 E=     -409.6028598177 steps=  390 RMS= 0.82317E-03 Markov E=    -409.6028680     t=   768503.2
Qu     189000 E=     -405.8921553803 steps=  608 RMS= 0.94088E-03 Markov E=    -409.6028598     t=   768505.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     189001 E=     -401.5734947730 steps=  628 RMS= 0.80321E-03 Markov E=    -409.6028598     t=   768508.0
Qu     189002 E=     -404.2123503220 steps=  415 RMS= 0.96597E-03 Markov E=    -409.6028598     t=   768509.2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189003  did not converge
Qu     189003 E=  1063711.5063222980 steps= 8602 RMS= 0.64964E-02 Markov E=    -409.6028598     t=   768558.5
Qu     189004 E=     -409.6028569094 steps=  431 RMS= 0.92235E-03 Markov E=    -409.6028598     t=   768559.8
Qu     189005 E=     -400.7775080303 steps=  501 RMS= 0.95327E-03 Markov E=    -409.6028569     t=   768561.6
Qu     189006 E=     -401.5734960872 steps=  705 RMS= 0.90611E-03 Markov E=    -409.6028569     t=   768564.5
Qu     189007 E=     -405.2137207144 steps=  487 RMS= 0.77986E-03 Markov E=    -409.6028569     t=   768566.2
Qu     189008 E=     -400.2735285457 steps=  930 RMS= 0.87222E-03 Markov E=    -409.6028569     t=   768570.3
Qu     189009 E=     -398.2883359963 steps=  633 RMS= 0.98696E-03 Markov E=    -409.6028569     t=   768572.8
Qu     189010 E=     -394.6741895144 steps=  772 RMS= 0.76653E-03 Markov E=    -409.6028569     t=   768576.1
Qu     189011 E=     -392.5813427234 steps=  586 RMS= 0.93987E-03 Markov E=    -409.6028569     t=   768578.3
Qu     189012 E=     -403.9365831970 steps=  702 RMS= 0.98818E-03 Markov E=    -409.6028569     t=   768581.2
Qu     189013 E=     -400.3832699838 steps=  391 RMS= 0.99120E-03 Markov E=    -409.6028569     t=   768582.4
Qu     189014 E=     -409.6028663940 steps=  496 RMS= 0.85554E-03 Markov E=    -409.6028569     t=   768584.1
Qu     189015 E=     -409.6028421106 steps=  361 RMS= 0.78946E-03 Markov E=    -409.6028664     t=   768585.2
Qu     189016 E=     -409.6028587714 steps=  621 RMS= 0.90976E-03 Markov E=    -409.6028421     t=   768587.7
Qu     189017 E=     -403.3105641638 steps=  707 RMS= 0.92618E-03 Markov E=    -409.6028588     t=   768590.6
Qu     189018 E=     -401.5735140885 steps= 1124 RMS= 0.60646E-03 Markov E=    -409.6028588     t=   768595.9
Qu     189019 E=     -395.1301943115 steps=  796 RMS= 0.80876E-03 Markov E=    -409.6028588     t=   768599.3
Qu     189020 E=     -409.6028551519 steps=  716 RMS= 0.89108E-03 Markov E=    -409.6028588     t=   768602.3
Qu     189021 E=     -398.7318467555 steps=  638 RMS= 0.75964E-03 Markov E=    -409.6028552     t=   768604.9
Qu     189022 E=     -400.1761431037 steps=  905 RMS= 0.95095E-03 Markov E=    -409.6028552     t=   768608.9
Qu     189023 E=     -401.3494400745 steps=  385 RMS= 0.92903E-03 Markov E=    -409.6028552     t=   768610.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189024  did not converge
Qu     189024 E=   418578.9498526404 steps= 6659 RMS= 0.87630E-02 Markov E=    -409.6028552     t=   768647.6
Qu     189025 E=     -397.0566623720 steps=  874 RMS= 0.92185E-03 Markov E=    -409.6028552     t=   768651.3
Qu     189026 E=     2084.7835816073 steps=  482 RMS= 0.86789E-03 Markov E=    -409.6028552     t=   768653.0
Qu     189027 E=     -405.2137553072 steps=  626 RMS= 0.88346E-03 Markov E=    -409.6028552     t=   768655.4
Qu     189028 E=     -405.8922014829 steps=  499 RMS= 0.93116E-03 Markov E=    -409.6028552     t=   768657.1
Qu     189029 E=     -405.8922103234 steps=  392 RMS= 0.92184E-03 Markov E=    -409.6028552     t=   768658.3
Qu     189030 E=     -404.2123298901 steps=  383 RMS= 0.98881E-03 Markov E=    -409.6028552     t=   768659.5
Qu     189031 E=     -385.4326273345 steps=  907 RMS= 0.61448E-03 Markov E=    -409.6028552     t=   768663.3
Qu     189032 E=     -409.6028722688 steps=  428 RMS= 0.90889E-03 Markov E=    -409.6028552     t=   768664.7
Qu     189033 E=     -403.9360629644 steps=  438 RMS= 0.98581E-03 Markov E=    -409.6028723     t=   768666.1
Qu     189034 E=     -405.8922050634 steps=  779 RMS= 0.63616E-03 Markov E=    -409.6028723     t=   768669.5
Qu     189035 E=     -405.8920559895 steps=  349 RMS= 0.96774E-03 Markov E=    -405.8922051     t=   768670.5
Qu     189036 E=     -401.5734858176 steps=  637 RMS= 0.65687E-03 Markov E=    -405.8920560     t=   768673.1
Qu     189037 E=     -401.1207917944 steps=  699 RMS= 0.66389E-03 Markov E=    -405.8920560     t=   768675.9
Qu     189038 E=     -409.6028555210 steps=  386 RMS= 0.95947E-03 Markov E=    -405.8920560     t=   768677.1
Qu     189039 E=     -405.8921679488 steps=  458 RMS= 0.93207E-03 Markov E=    -409.6028555     t=   768678.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189040  did not converge
Qu     189040 E=   419322.4610618034 steps= 7735 RMS= 0.34947E-02 Markov E=    -409.6028555     t=   768721.1
Qu     189041 E=     -409.6028495618 steps=  272 RMS= 0.75757E-03 Markov E=    -409.6028555     t=   768721.8
WARNING - Quench  189042  did not converge
Qu     189042 E=  1031954.9934932070 steps=10000 RMS= 0.13080     Markov E=    -409.6028496     t=   768777.6
Qu     189043 E=     -405.8921927748 steps=  457 RMS= 0.97359E-03 Markov E=    -409.6028496     t=   768779.1
Qu     189044 E=     -401.5734733286 steps=  593 RMS= 0.97448E-03 Markov E=    -409.6028496     t=   768781.4
Qu     189045 E=     -409.6028517426 steps=  319 RMS= 0.75985E-03 Markov E=    -409.6028496     t=   768782.3
Qu     189046 E=     -403.3071269727 steps=  483 RMS= 0.89487E-03 Markov E=    -409.6028517     t=   768784.0
Qu     189047 E=     -397.1304655377 steps=  841 RMS= 0.76411E-03 Markov E=    -409.6028517     t=   768787.6
Qu     189048 E=     -403.9360439539 steps=  398 RMS= 0.98190E-03 Markov E=    -409.6028517     t=   768788.8
Qu     189049 E=     -405.8922135094 steps=  642 RMS= 0.72400E-03 Markov E=    -409.6028517     t=   768791.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     189050 E=     -392.7508946838 steps=  667 RMS= 0.86421E-03 Markov E=    -405.8922135     t=   768794.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     189051 E=     -409.6028259376 steps=  300 RMS= 0.98378E-03 Markov E=    -405.8922135     t=   768795.3
Qu     189052 E=     -404.1268115843 steps=  409 RMS= 0.93791E-03 Markov E=    -409.6028259     t=   768796.5
Qu     189053 E=     -409.6028299100 steps=  404 RMS= 0.92142E-03 Markov E=    -409.6028259     t=   768797.8
Qu     189054 E=     -405.8921870777 steps=  479 RMS= 0.83706E-03 Markov E=    -409.6028299     t=   768799.4
Qu     189055 E=     -409.6028600644 steps=  555 RMS= 0.79860E-03 Markov E=    -409.6028299     t=   768801.5
WARNING - Quench  189056  did not converge
Qu     189056 E=   401929.3678847817 steps=10000 RMS= 0.78736     Markov E=    -409.6028601     t=   768856.9
Qu     189057 E=     -387.5109928636 steps=  465 RMS= 0.96881E-03 Markov E=    -409.6028601     t=   768858.4
Qu     189058 E=     -398.7754409844 steps=  795 RMS= 0.60308E-03 Markov E=    -409.6028601     t=   768861.8
Qu     189059 E=     -405.8922067908 steps=  869 RMS= 0.94652E-03 Markov E=    -409.6028601     t=   768865.7
Qu     189060 E=     -409.6028545451 steps=  371 RMS= 0.91958E-03 Markov E=    -409.6028601     t=   768866.8
Qu     189061 E=     -393.1212783445 steps=  515 RMS= 0.87642E-03 Markov E=    -409.6028545     t=   768868.6
Qu     189062 E=     -403.3071857122 steps=  403 RMS= 0.99410E-03 Markov E=    -409.6028545     t=   768869.8
Qu     189063 E=     -405.8922183545 steps=  746 RMS= 0.93036E-03 Markov E=    -409.6028545     t=   768873.0
Qu     189064 E=     -409.6223930281 steps=  878 RMS= 0.92901E-03 Markov E=    -409.6028545     t=   768876.8
Qu     189065 E=     -403.9360715488 steps=  446 RMS= 0.84119E-03 Markov E=    -409.6223930     t=   768878.3
Qu     189066 E=     -409.6028595012 steps=  631 RMS= 0.75078E-03 Markov E=    -409.6223930     t=   768880.8
Qu     189067 E=     -403.3071878436 steps=  643 RMS= 0.99055E-03 Markov E=    -409.6028595     t=   768883.4
Qu     189068 E=     -400.3832635065 steps=  714 RMS= 0.94849E-03 Markov E=    -409.6028595     t=   768886.3
Qu     189069 E=     -385.4554794523 steps=  775 RMS= 0.77046E-03 Markov E=    -409.6028595     t=   768889.5
Qu     189070 E=     -409.6028479225 steps=  352 RMS= 0.99544E-03 Markov E=    -409.6028595     t=   768890.5
Qu     189071 E=     -389.5795641496 steps=  762 RMS= 0.91811E-03 Markov E=    -409.6028479     t=   768893.8
Qu     189072 E=     2095.2209034405 steps=  911 RMS= 0.63515E-03 Markov E=    -409.6028479     t=   768897.8
Qu     189073 E=     -405.8921186904 steps=  443 RMS= 0.83156E-03 Markov E=    -409.6028479     t=   768899.3
Qu     189074 E=     -390.5260685305 steps=  507 RMS= 0.99115E-03 Markov E=    -409.6028479     t=   768901.1
Qu     189075 E=     -409.6028527606 steps=  326 RMS= 0.97146E-03 Markov E=    -409.6028479     t=   768902.0
Qu     189076 E=     -403.3081117745 steps=  575 RMS= 0.84659E-03 Markov E=    -409.6028528     t=   768904.2
Qu     189077 E=     -405.8922006305 steps=  462 RMS= 0.98494E-03 Markov E=    -409.6028528     t=   768905.7
Qu     189078 E=     -401.0055377295 steps=  486 RMS= 0.77948E-03 Markov E=    -409.6028528     t=   768907.4
Qu     189079 E=     -388.5682950882 steps= 1215 RMS= 0.75978E-03 Markov E=    -409.6028528     t=   768913.0
Qu     189080 E=     -405.3689101292 steps=  364 RMS= 0.97323E-03 Markov E=    -409.6028528     t=   768914.1
Qu     189081 E=     -401.6851536602 steps=  662 RMS= 0.96253E-03 Markov E=    -409.6028528     t=   768916.7
Qu     189082 E=     -405.9595886941 steps=  768 RMS= 0.91543E-03 Markov E=    -409.6028528     t=   768919.8
Qu     189083 E=     -397.4498788426 steps=  504 RMS= 0.98928E-03 Markov E=    -409.6028528     t=   768921.6
Qu     189084 E=     -398.2878879006 steps=  507 RMS= 0.98605E-03 Markov E=    -409.6028528     t=   768923.3
Qu     189085 E=     -401.1209346264 steps=  729 RMS= 0.72365E-03 Markov E=    -409.6028528     t=   768926.3
Qu     189086 E=     -406.4641082169 steps=  881 RMS= 0.66753E-03 Markov E=    -409.6028528     t=   768930.0
Qu     189087 E=     -409.6028516173 steps=  576 RMS= 0.88478E-03 Markov E=    -409.6028528     t=   768932.2
Qu     189088 E=     -403.6097416243 steps=  747 RMS= 0.86483E-03 Markov E=    -409.6028516     t=   768935.2
Qu     189089 E=     -409.6028495475 steps=  309 RMS= 0.78680E-03 Markov E=    -409.6028516     t=   768936.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189090  did not converge
Qu     189090 E=   426672.2386514342 steps= 5668 RMS= 0.27568E-01 Markov E=    -409.6028495     t=   768967.3
Qu     189091 E=     -403.9360676087 steps=  483 RMS= 0.99715E-03 Markov E=    -409.6028495     t=   768968.9
Qu     189092 E=     -395.2162891956 steps=  710 RMS= 0.95099E-03 Markov E=    -409.6028495     t=   768971.8
Qu     189093 E=     -401.1207964389 steps= 1056 RMS= 0.79197E-03 Markov E=    -409.6028495     t=   768976.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189094  did not converge
Qu     189094 E=   912828.1471031141 steps= 6858 RMS= 0.27211E-01 Markov E=    -409.6028495     t=   769016.1
Qu     189095 E=     -397.4498488799 steps=  415 RMS= 0.82290E-03 Markov E=    -409.6028495     t=   769017.3
Qu     189096 E=     -408.4298257025 steps=  325 RMS= 0.97996E-03 Markov E=    -409.6028495     t=   769018.2
Qu     189097 E=     -409.6028562805 steps=  317 RMS= 0.96957E-03 Markov E=    -408.4298257     t=   769019.1
Qu     189098 E=     -409.6028705089 steps=  577 RMS= 0.86889E-03 Markov E=    -409.6028563     t=   769021.3
Qu     189099 E=     -405.8922157427 steps=  725 RMS= 0.97143E-03 Markov E=    -409.6028705     t=   769024.3
Qu     189100 E=     -409.6028644360 steps=  333 RMS= 0.84589E-03 Markov E=    -409.6028705     t=   769025.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
WARNING - Quench  189101  did not converge
Qu     189101 E=  1033962.1074393700 steps=10000 RMS= 0.52185     Markov E=    -409.6028644     t=   769080.5
Qu     189102 E=     2981.2860708148 steps=  913 RMS= 0.98248E-03 Markov E=    -409.6028644     t=   769084.6
Qu     189103 E=     -409.6028616647 steps=  354 RMS= 0.95855E-03 Markov E=    -409.6028644     t=   769085.6
Qu     189104 E=     -403.3071795396 steps=  338 RMS= 0.71370E-03 Markov E=    -409.6028617     t=   769086.5
Qu     189105 E=     -382.6034474878 steps= 1142 RMS= 0.76005E-03 Markov E=    -409.6028617     t=   769091.6
Qu     189106 E=     -409.6028637259 steps=  471 RMS= 0.91402E-03 Markov E=    -409.6028617     t=   769093.2
Qu     189107 E=     -401.5735270472 steps=  562 RMS= 0.90340E-03 Markov E=    -409.6028637     t=   769095.3
Qu     189108 E=     -409.6028454951 steps=  321 RMS= 0.96372E-03 Markov E=    -409.6028637     t=   769096.2
Qu     189109 E=     -409.6028533368 steps=  357 RMS= 0.90665E-03 Markov E=    -409.6028455     t=   769097.2
Qu     189110 E=     -409.6028594624 steps=  634 RMS= 0.91393E-03 Markov E=    -409.6028533     t=   769099.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189111  did not converge
Qu     189111 E=   405171.1816936769 steps= 9994 RMS= 0.64674E-02 Markov E=    -409.6028595     t=   769156.3
Qu     189112 E=     -407.4781110406 steps=  613 RMS= 0.92007E-03 Markov E=    -409.6028595     t=   769158.6
Qu     189113 E=     -407.2480274096 steps=  324 RMS= 0.85544E-03 Markov E=    -409.6028595     t=   769159.5
Qu     189114 E=     -405.8921764485 steps=  394 RMS= 0.91416E-03 Markov E=    -409.6028595     t=   769160.7
Qu     189115 E=     -405.8922133062 steps=  695 RMS= 0.46164E-03 Markov E=    -405.8921764     t=   769163.5
Qu     189116 E=     -403.3075969978 steps=  496 RMS= 0.83481E-03 Markov E=    -405.8922133     t=   769165.1
Qu     189117 E=     -401.5734678985 steps=  599 RMS= 0.96589E-03 Markov E=    -405.8922133     t=   769167.4
Qu     189118 E=     -405.8922060873 steps=  736 RMS= 0.76569E-03 Markov E=    -405.8922133     t=   769170.4
Qu     189119 E=     -405.8922163115 steps=  611 RMS= 0.77949E-03 Markov E=    -405.8922061     t=   769172.8
Qu     189120 E=     -406.0119793502 steps=  707 RMS= 0.94714E-03 Markov E=    -405.8922163     t=   769175.6
Qu     189121 E=     -401.1207829810 steps=  638 RMS= 0.94415E-03 Markov E=    -406.0119794     t=   769178.0
Qu     189122 E=     -405.8921954992 steps=  555 RMS= 0.64399E-03 Markov E=    -406.0119794     t=   769180.1
Qu     189123 E=     2991.7682859917 steps=  991 RMS= 0.91599E-03 Markov E=    -405.8921955     t=   769184.5
Qu     189124 E=     -409.5987391399 steps=  903 RMS= 0.85823E-03 Markov E=    -405.8921955     t=   769188.3
Qu     189125 E=     -401.5734965776 steps=  801 RMS= 0.68152E-03 Markov E=    -409.5987391     t=   769191.7
Qu     189126 E=     -401.5755778944 steps=  854 RMS= 0.66082E-03 Markov E=    -409.5987391     t=   769195.3
Qu     189127 E=     -405.8921977408 steps=  810 RMS= 0.76375E-03 Markov E=    -409.5987391     t=   769198.7
Qu     189128 E=     -389.9597999644 steps=  945 RMS= 0.58886E-03 Markov E=    -409.5987391     t=   769202.7
Qu     189129 E=     -403.3071476547 steps=  542 RMS= 0.81961E-03 Markov E=    -409.5987391     t=   769204.6
Qu     189130 E=     -409.6028609588 steps=  454 RMS= 0.97232E-03 Markov E=    -409.5987391     t=   769206.0
Qu     189131 E=     -394.5599359730 steps=  821 RMS= 0.87409E-03 Markov E=    -409.6028610     t=   769209.6
Qu     189132 E=     -409.4997386527 steps=  337 RMS= 0.99586E-03 Markov E=    -409.6028610     t=   769210.5
Qu     189133 E=     -400.0032680842 steps=  501 RMS= 0.71818E-03 Markov E=    -409.4997387     t=   769212.2
Qu     189134 E=     -407.3649697895 steps=  555 RMS= 0.87578E-03 Markov E=    -409.4997387     t=   769214.3
Qu     189135 E=     -377.3634993150 steps=  695 RMS= 0.95190E-03 Markov E=    -407.3649698     t=   769217.0
Qu     189136 E=     -407.0487786152 steps=  536 RMS= 0.91215E-03 Markov E=    -407.3649698     t=   769218.9
Qu     189137 E=     -407.0487827495 steps=  679 RMS= 0.85890E-03 Markov E=    -407.0487786     t=   769221.6
Qu     189138 E=     -400.6955284027 steps=  760 RMS= 0.49965E-03 Markov E=    -407.0487827     t=   769224.8
Qu     189139 E=     -407.0487820733 steps=  622 RMS= 0.76904E-03 Markov E=    -407.0487827     t=   769227.3
Qu     189140 E=     -407.0487703693 steps=  378 RMS= 0.87252E-03 Markov E=    -407.0487821     t=   769228.4
WARNING - Quench  189141  did not converge
Qu     189141 E=   407370.1080238470 steps=10000 RMS= 0.21718E-01 Markov E=    -407.0487704     t=   769285.7
Qu     189142 E=     -406.7828841195 steps=  400 RMS= 0.92769E-03 Markov E=    -407.0487704     t=   769286.9
Qu     189143 E=     -397.4176404320 steps=  692 RMS= 0.96812E-03 Markov E=    -406.7828841     t=   769289.8
Qu     189144 E=     -405.2193549408 steps=  628 RMS= 0.71584E-03 Markov E=    -406.7828841     t=   769292.3
Qu     189145 E=     -405.2193539803 steps=  616 RMS= 0.80053E-03 Markov E=    -405.2193549     t=   769294.7
Qu     189146 E=     -405.2193480056 steps=  465 RMS= 0.83557E-03 Markov E=    -405.2193540     t=   769296.2
Qu     189147 E=     -392.5014157078 steps=  905 RMS= 0.77114E-03 Markov E=    -405.2193480     t=   769300.3
Qu     189148 E=     -380.4420767290 steps= 1234 RMS= 0.51443E-03 Markov E=    -405.2193480     t=   769306.0
Qu     189149 E=     -405.2193296072 steps=  387 RMS= 0.90589E-03 Markov E=    -405.2193480     t=   769307.2
Qu     189150 E=     -391.0737398607 steps=  590 RMS= 0.79879E-03 Markov E=    -405.2193296     t=   769309.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     189151 E=     -398.3123549653 steps=  737 RMS= 0.67382E-03 Markov E=    -405.2193296     t=   769312.4
Qu     189152 E=     -405.2193568950 steps=  659 RMS= 0.88253E-03 Markov E=    -405.2193296     t=   769315.0
Qu     189153 E=     -405.2193557553 steps=  631 RMS= 0.96776E-03 Markov E=    -405.2193569     t=   769317.4
Qu     189154 E=     -401.7218384956 steps=  361 RMS= 0.93021E-03 Markov E=    -405.2193558     t=   769318.4
Qu     189155 E=     -397.4176644558 steps=  474 RMS= 0.85217E-03 Markov E=    -405.2193558     t=   769320.0
Qu     189156 E=     -403.4470568364 steps=  470 RMS= 0.95211E-03 Markov E=    -405.2193558     t=   769321.5
Qu     189157 E=     -401.1536725759 steps=  499 RMS= 0.99986E-03 Markov E=    -405.2193558     t=   769323.2
Qu     189158 E=     -401.1743605063 steps=  647 RMS= 0.80659E-03 Markov E=    -401.1536726     t=   769325.6
Qu     189159 E=     -400.6873502095 steps=  393 RMS= 0.86981E-03 Markov E=    -401.1743605     t=   769326.8
Qu     189160 E=     -409.1442175659 steps=  711 RMS= 0.69865E-03 Markov E=    -400.6873502     t=   769329.8
Qu     189161 E=     -406.1960691999 steps=  678 RMS= 0.83601E-03 Markov E=    -409.1442176     t=   769332.5
Qu     189162 E=     -381.9939391221 steps=  497 RMS= 0.92899E-03 Markov E=    -409.1442176     t=   769334.2
Qu     189163 E=     -409.1442253886 steps=  636 RMS= 0.98593E-03 Markov E=    -409.1442176     t=   769336.7
Qu     189164 E=     -393.9171870246 steps=  718 RMS= 0.79523E-03 Markov E=    -409.1442254     t=   769339.7
Qu     189165 E=     -398.8024864476 steps= 1139 RMS= 0.82222E-03 Markov E=    -409.1442254     t=   769344.8
Qu     189166 E=   149816.6575757003 steps= 3873 RMS= 0.84879E-03 Markov E=    -409.1442254     t=   769366.1
Qu     189167 E=     -404.7737912300 steps=  377 RMS= 0.88779E-03 Markov E=    -409.1442254     t=   769367.2
Qu     189168 E=     -401.1281520383 steps=  383 RMS= 0.93978E-03 Markov E=    -409.1442254     t=   769368.3
Qu     189169 E=     -401.1798660216 steps=  898 RMS= 0.85611E-03 Markov E=    -409.1442254     t=   769372.1
Qu     189170 E=     -393.9171196623 steps=  722 RMS= 0.81626E-03 Markov E=    -409.1442254     t=   769375.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189171  did not converge
Qu     189171 E=  1068596.7296171410 steps= 7856 RMS= 0.57335E-01 Markov E=    -409.1442254     t=   769417.3
Qu     189172 E=     -409.1442321734 steps=  732 RMS= 0.71865E-03 Markov E=    -409.1442254     t=   769420.3
Qu     189173 E=     -388.3533362348 steps=  810 RMS= 0.71335E-03 Markov E=    -409.1442322     t=   769423.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189174  did not converge
Qu     189174 E=   943184.1681624239 steps= 7786 RMS= 0.18261E-01 Markov E=    -409.1442322     t=   769467.4
WARNING - Quench  189175  did not converge
Qu     189175 E=  1263774.2158963600 steps=10000 RMS=  17.521     Markov E=    -409.1442322     t=   769523.9
Qu     189176 E=     -381.9357321533 steps= 1154 RMS= 0.90890E-03 Markov E=    -409.1442322     t=   769529.3
Qu     189177 E=     -397.9440152355 steps=  485 RMS= 0.56947E-03 Markov E=    -409.1442322     t=   769530.9
Qu     189178 E=     -407.0768071015 steps=  909 RMS= 0.85009E-03 Markov E=    -409.1442322     t=   769535.0
Qu     189179 E=     -409.1442259298 steps=  359 RMS= 0.86217E-03 Markov E=    -409.1442322     t=   769536.1
Qu     189180 E=     -409.1442279379 steps=  352 RMS= 0.85924E-03 Markov E=    -409.1442259     t=   769537.1
Qu     189181 E=     -397.8992241331 steps=  485 RMS= 0.93434E-03 Markov E=    -409.1442279     t=   769538.7
Qu     189182 E=     -386.1416393534 steps=  750 RMS= 0.72338E-03 Markov E=    -409.1442279     t=   769541.7
Qu     189183 E=     -398.3518991210 steps=  373 RMS= 0.95990E-03 Markov E=    -409.1442279     t=   769542.8
Qu     189184 E=     -409.1442025504 steps=  293 RMS= 0.92010E-03 Markov E=    -409.1442279     t=   769543.5
Qu     189185 E=     -393.7679889498 steps=  714 RMS= 0.73576E-03 Markov E=    -409.1442026     t=   769546.4
Qu     189186 E=     -403.1271656442 steps=  402 RMS= 0.93334E-03 Markov E=    -409.1442026     t=   769547.7
WARNING - Quench  189187  did not converge
Qu     189187 E=   968837.9599497549 steps=10000 RMS=  4.7262     Markov E=    -409.1442026     t=   769602.9
Qu     189188 E=     -409.1442169363 steps=  607 RMS= 0.98351E-03 Markov E=    -409.1442026     t=   769605.2
Qu     189189 E=     -396.1918164296 steps=  592 RMS= 0.97486E-03 Markov E=    -409.1442169     t=   769607.4
Qu     189190 E=     -409.1442268620 steps=  383 RMS= 0.90688E-03 Markov E=    -409.1442169     t=   769608.5
Qu     189191 E=     -406.7828924692 steps=  406 RMS= 0.90089E-03 Markov E=    -409.1442269     t=   769609.8
Qu     189192 E=     -409.1442208718 steps=  599 RMS= 0.99764E-03 Markov E=    -409.1442269     t=   769612.1
Qu     189193 E=     -409.1442283395 steps=  601 RMS= 0.60311E-03 Markov E=    -409.1442209     t=   769614.4
Qu     189194 E=     -401.1787854165 steps=  632 RMS= 0.95585E-03 Markov E=    -409.1442283     t=   769616.9
Qu     189195 E=     -409.1442198733 steps=  347 RMS= 0.89290E-03 Markov E=    -409.1442283     t=   769617.9
Qu     189196 E=     -409.1442264407 steps=  621 RMS= 0.93871E-03 Markov E=    -409.1442199     t=   769620.4
Qu     189197 E=     -393.1469282376 steps=  759 RMS= 0.66048E-03 Markov E=    -409.1442264     t=   769623.4
Qu     189198 E=     -409.1444176347 steps=  468 RMS= 0.96479E-03 Markov E=    -409.1442264     t=   769625.0
Qu     189199 E=     -409.1442299215 steps=  577 RMS= 0.82522E-03 Markov E=    -409.1444176     t=   769627.2
Qu     189200 E=     -391.5123160726 steps=  792 RMS= 0.96826E-03 Markov E=    -409.1442299     t=   769630.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     189201 E=     -401.1787817104 steps=  559 RMS= 0.90362E-03 Markov E=    -409.1442299     t=   769632.7
Qu     189202 E=     -402.9955365804 steps=  642 RMS= 0.98918E-03 Markov E=    -409.1442299     t=   769635.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189203  did not converge
Qu     189203 E=   606376.8113374311 steps= 6423 RMS= 0.14866E-01 Markov E=    -409.1442299     t=   769672.2
Qu     189204 E=     -397.8781653624 steps=  904 RMS= 0.57785E-03 Markov E=    -409.1442299     t=   769676.0
Qu     189205 E=     -400.9658708670 steps=  719 RMS= 0.80348E-03 Markov E=    -409.1442299     t=   769678.9
Qu     189206 E=     -401.1787916965 steps=  595 RMS= 0.77462E-03 Markov E=    -409.1442299     t=   769681.2
Qu     189207 E=     -407.0773272311 steps=  827 RMS= 0.89192E-03 Markov E=    -409.1442299     t=   769684.7
Qu     189208 E=     -409.1442296021 steps=  511 RMS= 0.88093E-03 Markov E=    -409.1442299     t=   769686.5
Qu     189209 E=     -409.1444152789 steps=  379 RMS= 0.87710E-03 Markov E=    -409.1442296     t=   769687.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189210  did not converge
Qu     189210 E=   414167.7143420291 steps= 6804 RMS= 0.12795E-01 Markov E=    -409.1444153     t=   769724.7
Qu     189211 E=     -409.1442155953 steps=  415 RMS= 0.95201E-03 Markov E=    -409.1444153     t=   769726.0
Qu     189212 E=     -409.1445871231 steps=  872 RMS= 0.99478E-03 Markov E=    -409.1442156     t=   769729.7
Qu     189213 E=     -409.1442278613 steps=  722 RMS= 0.71712E-03 Markov E=    -409.1445871     t=   769732.6
Qu     189214 E=     -408.9364447319 steps=  936 RMS= 0.91447E-03 Markov E=    -409.1442279     t=   769736.6
Qu     189215 E=     -401.1754174602 steps=  880 RMS= 0.80513E-03 Markov E=    -409.1442279     t=   769740.3
Qu     189216 E=     -409.1442326903 steps=  608 RMS= 0.74546E-03 Markov E=    -409.1442279     t=   769742.6
Qu     189217 E=     -409.1442161759 steps=  313 RMS= 0.99620E-03 Markov E=    -409.1442327     t=   769743.5
Qu     189218 E=     -400.1689973688 steps=  418 RMS= 0.99005E-03 Markov E=    -409.1442162     t=   769744.7
Qu     189219 E=     -409.1442215503 steps=  627 RMS= 0.81681E-03 Markov E=    -409.1442162     t=   769747.1
Qu     189220 E=     -409.1442390928 steps=  891 RMS= 0.75067E-03 Markov E=    -409.1442216     t=   769751.0
Qu     189221 E=     -402.9938063243 steps=  458 RMS= 0.99232E-03 Markov E=    -409.1442391     t=   769752.4
Qu     189222 E=     -386.1971896419 steps= 1121 RMS= 0.67826E-03 Markov E=    -409.1442391     t=   769757.5
Qu     189223 E=     -409.1441789721 steps=  470 RMS= 0.88046E-03 Markov E=    -409.1442391     t=   769759.1
Qu     189224 E=     -407.0768217343 steps=  641 RMS= 0.74790E-03 Markov E=    -409.1441790     t=   769761.7
Qu     189225 E=     -409.1442364184 steps=  588 RMS= 0.73458E-03 Markov E=    -409.1441790     t=   769763.9
Qu     189226 E=     -386.7916746276 steps=  434 RMS= 0.97892E-03 Markov E=    -409.1442364     t=   769765.3
Qu     189227 E=     -393.7680510346 steps=  739 RMS= 0.70225E-03 Markov E=    -409.1442364     t=   769768.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189228  did not converge
Qu     189228 E=   148541.9588859168 steps= 4820 RMS= 0.22367E-01 Markov E=    -409.1442364     t=   769795.2
Qu     189229 E=     -393.9866447900 steps=  775 RMS= 0.87396E-03 Markov E=    -409.1442364     t=   769798.4
Qu     189230 E=     -403.4787816322 steps=  767 RMS= 0.98825E-03 Markov E=    -409.1442364     t=   769801.5
Qu     189231 E=     -409.1442198598 steps=  355 RMS= 0.86284E-03 Markov E=    -409.1442364     t=   769802.5
WARNING - Quench  189232  did not converge
Qu     189232 E=   940715.2314897319 steps=10000 RMS=  3.2368     Markov E=    -409.1442199     t=   769859.5
Qu     189233 E=     -403.6523869418 steps=  368 RMS= 0.72167E-03 Markov E=    -409.1442199     t=   769860.6
Qu     189234 E=     -395.8260985838 steps=  479 RMS= 0.97688E-03 Markov E=    -409.1442199     t=   769862.2
Qu     189235 E=     -409.1442288993 steps=  550 RMS= 0.98504E-03 Markov E=    -409.1442199     t=   769864.3
Qu     189236 E=     -398.3519082990 steps=  448 RMS= 0.87621E-03 Markov E=    -409.1442289     t=   769865.7
Qu     189237 E=     -409.1442360315 steps=  712 RMS= 0.54992E-03 Markov E=    -409.1442289     t=   769868.7
Qu     189238 E=     -409.1442238141 steps=  331 RMS= 0.82300E-03 Markov E=    -409.1442360     t=   769869.6
Qu     189239 E=     -400.1678708522 steps=  489 RMS= 0.94523E-03 Markov E=    -409.1442238     t=   769871.3
Qu     189240 E=     -382.8976851957 steps=  690 RMS= 0.87903E-03 Markov E=    -409.1442238     t=   769874.1
Qu     189241 E=     -401.1282847750 steps=  454 RMS= 0.98959E-03 Markov E=    -409.1442238     t=   769875.6
Qu     189242 E=     -409.1442259819 steps=  450 RMS= 0.95572E-03 Markov E=    -409.1442238     t=   769877.0
Qu     189243 E=     -409.1442265635 steps=  497 RMS= 0.93147E-03 Markov E=    -409.1442260     t=   769878.7
Qu     189244 E=     -388.2423866705 steps=  664 RMS= 0.98172E-03 Markov E=    -409.1442266     t=   769881.4
Qu     189245 E=     -381.8374762235 steps=  458 RMS= 0.66790E-03 Markov E=    -409.1442266     t=   769882.8
Qu     189246 E=     -402.9966025378 steps=  454 RMS= 0.68375E-03 Markov E=    -409.1442266     t=   769884.3
Qu     189247 E=     -409.1442365715 steps=  479 RMS= 0.87750E-03 Markov E=    -409.1442266     t=   769885.9
Qu     189248 E=     -400.1697959399 steps=  551 RMS= 0.94784E-03 Markov E=    -409.1442366     t=   769887.9
Qu     189249 E=     -409.1442256995 steps=  391 RMS= 0.99076E-03 Markov E=    -409.1442366     t=   769889.1
Qu     189250 E=     -399.2949272789 steps= 1000 RMS= 0.94500E-03 Markov E=    -409.1442257     t=   769893.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     189251 E=     -409.1442033625 steps=  393 RMS= 0.96211E-03 Markov E=    -409.1442257     t=   769894.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189252  did not converge
Qu     189252 E=  1063061.8758587350 steps= 8225 RMS= 0.46937E-01 Markov E=    -409.1442034     t=   769940.3
Qu     189253 E=     -400.2813242127 steps=  763 RMS= 0.93955E-03 Markov E=    -409.1442034     t=   769943.6
Qu     189254 E=     -393.9122778579 steps=  748 RMS= 0.67637E-03 Markov E=    -409.1442034     t=   769946.7
Qu     189255 E=     -389.0260416622 steps=  584 RMS= 0.73082E-03 Markov E=    -409.1442034     t=   769948.9
Qu     189256 E=     -397.1929841290 steps=  436 RMS= 0.96883E-03 Markov E=    -409.1442034     t=   769950.3
Qu     189257 E=     -409.1442097692 steps=  335 RMS= 0.93213E-03 Markov E=    -409.1442034     t=   769951.3
WARNING - Quench  189258  did not converge
Qu     189258 E=  1548234.5437662870 steps=10000 RMS= 0.38137     Markov E=    -409.1442098     t=   770007.6
Qu     189259 E=     -399.3964810345 steps=  648 RMS= 0.96633E-03 Markov E=    -409.1442098     t=   770010.1
Qu     189260 E=     -409.2017811842 steps=  331 RMS= 0.96655E-03 Markov E=    -409.1442098     t=   770011.0
Qu     189261 E=     -400.9658400960 steps=  456 RMS= 0.98919E-03 Markov E=    -409.2017812     t=   770012.5
Qu     189262 E=     -401.3368229808 steps=  538 RMS= 0.99579E-03 Markov E=    -409.2017812     t=   770014.4
Qu     189263 E=     -403.0801905906 steps=  624 RMS= 0.85026E-03 Markov E=    -409.2017812     t=   770016.8
Qu     189264 E=     -405.7721151871 steps=  375 RMS= 0.96914E-03 Markov E=    -409.2017812     t=   770017.9
Qu     189265 E=     -409.2017799346 steps=  311 RMS= 0.98744E-03 Markov E=    -409.2017812     t=   770018.7
Qu     189266 E=     -405.7973249225 steps=  800 RMS= 0.74234E-03 Markov E=    -409.2017799     t=   770022.0
Qu     189267 E=     -393.2676163569 steps=  521 RMS= 0.86527E-03 Markov E=    -409.2017799     t=   770023.9
Qu     189268 E=     -391.0881505583 steps=  683 RMS= 0.99120E-03 Markov E=    -409.2017799     t=   770026.6
Qu     189269 E=     -405.7720836710 steps=  407 RMS= 0.81515E-03 Markov E=    -409.2017799     t=   770027.8
Qu     189270 E=     -389.9539643960 steps=  429 RMS= 0.98013E-03 Markov E=    -409.2017799     t=   770029.1
Qu     189271 E=     -406.2490578038 steps=  928 RMS= 0.96830E-03 Markov E=    -409.2017799     t=   770033.2
Qu     189272 E=     -409.2018031003 steps=  309 RMS= 0.75581E-03 Markov E=    -409.2017799     t=   770034.1
Qu     189273 E=     -399.3429043922 steps=  527 RMS= 0.92798E-03 Markov E=    -409.2018031     t=   770035.9
Qu     189274 E=     -400.6844520217 steps=  414 RMS= 0.92189E-03 Markov E=    -399.3429044     t=   770037.2
Qu     189275 E=     -403.0952233261 steps=  504 RMS= 0.87065E-03 Markov E=    -400.6844520     t=   770039.0
Qu     189276 E=     -403.0952287223 steps=  678 RMS= 0.86134E-03 Markov E=    -403.0952233     t=   770041.8
Qu     189277 E=     -407.9567916667 steps=  612 RMS= 0.73647E-03 Markov E=    -403.0952287     t=   770044.1
Qu     189278 E=     -400.8964861796 steps=  608 RMS= 0.77114E-03 Markov E=    -407.9567917     t=   770046.5
Qu     189279 E=     -389.2645210782 steps=  597 RMS= 0.93231E-03 Markov E=    -407.9567917     t=   770048.7
Qu     189280 E=     -388.7665722311 steps=  480 RMS= 0.92927E-03 Markov E=    -407.9567917     t=   770050.3
Qu     189281 E=     -406.0372889436 steps=  413 RMS= 0.92041E-03 Markov E=    -407.9567917     t=   770051.6
Qu     189282 E=     -393.6299742543 steps= 1122 RMS= 0.96022E-03 Markov E=    -406.0372889     t=   770056.9
Qu     189283 E=     -400.2940296640 steps=  528 RMS= 0.92482E-03 Markov E=    -406.0372889     t=   770058.8
Qu     189284 E=     -398.4778703398 steps=  526 RMS= 0.99677E-03 Markov E=    -406.0372889     t=   770060.8
Qu     189285 E=     -406.0372934844 steps=  349 RMS= 0.86941E-03 Markov E=    -406.0372889     t=   770061.8
Qu     189286 E=     -391.5944811332 steps=  890 RMS= 0.89439E-03 Markov E=    -406.0372935     t=   770065.8
Qu     189287 E=     -394.9293176064 steps=  593 RMS= 0.73872E-03 Markov E=    -406.0372935     t=   770068.0
Qu     189288 E=     -397.2399531661 steps=  440 RMS= 0.92364E-03 Markov E=    -406.0372935     t=   770069.4
Qu     189289 E=     -399.0784416178 steps=  605 RMS= 0.69353E-03 Markov E=    -406.0372935     t=   770071.7
Qu     189290 E=     -406.1718055108 steps=  348 RMS= 0.93811E-03 Markov E=    -406.0372935     t=   770072.7
Qu     189291 E=     -396.3922836256 steps=  468 RMS= 0.96626E-03 Markov E=    -406.1718055     t=   770074.3
WARNING - Quench  189292  did not converge
Qu     189292 E=   969206.3635797801 steps=10000 RMS= 0.30823     Markov E=    -406.1718055     t=   770130.2
Qu     189293 E=     -406.0697005451 steps=  433 RMS= 0.98998E-03 Markov E=    -406.1718055     t=   770131.6
Qu     189294 E=     -398.4880260216 steps=  737 RMS= 0.74224E-03 Markov E=    -406.0697005     t=   770134.7
Qu     189295 E=     -402.4334609166 steps=  598 RMS= 0.91952E-03 Markov E=    -406.0697005     t=   770137.0
Qu     189296 E=     -399.0784254919 steps=  768 RMS= 0.97413E-03 Markov E=    -406.0697005     t=   770140.3
Qu     189297 E=     -390.8220546029 steps=  808 RMS= 0.83195E-03 Markov E=    -406.0697005     t=   770143.6
Qu     189298 E=     -394.8914792316 steps=  476 RMS= 0.93884E-03 Markov E=    -406.0697005     t=   770145.1
Qu     189299 E=     -398.3719506519 steps=  712 RMS= 0.98499E-03 Markov E=    -406.0697005     t=   770148.1
Qu     189300 E=     -399.6824298682 steps=  444 RMS= 0.99778E-03 Markov E=    -406.0697005     t=   770149.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     189301 E=     -406.0696835719 steps=  670 RMS= 0.99144E-03 Markov E=    -406.0697005     t=   770152.3
Qu     189302 E=     -404.9595150886 steps=  316 RMS= 0.96512E-03 Markov E=    -406.0696836     t=   770153.1
Qu     189303 E=     -397.9881593245 steps=  471 RMS= 0.98144E-03 Markov E=    -404.9595151     t=   770154.7
Qu     189304 E=     -373.7559904866 steps=  779 RMS= 0.81489E-03 Markov E=    -404.9595151     t=   770157.9
Qu     189305 E=     -402.2527523482 steps=  544 RMS= 0.81568E-03 Markov E=    -404.9595151     t=   770160.0
Qu     189306 E=     -398.8931472673 steps=  425 RMS= 0.97738E-03 Markov E=    -404.9595151     t=   770161.3
Qu     189307 E=     -404.9595570822 steps=  342 RMS= 0.87622E-03 Markov E=    -404.9595151     t=   770162.3
Qu     189308 E=     -403.2602213591 steps=  613 RMS= 0.99212E-03 Markov E=    -404.9595571     t=   770164.7
Qu     189309 E=     -406.7446197472 steps=  319 RMS= 0.98988E-03 Markov E=    -403.2602214     t=   770165.6
Qu     189310 E=     -403.5054012790 steps=  381 RMS= 0.90562E-03 Markov E=    -406.7446197     t=   770166.8
Qu     189311 E=     -401.0778600805 steps=  725 RMS= 0.95852E-03 Markov E=    -406.7446197     t=   770169.8
Qu     189312 E=     -406.7446426903 steps=  322 RMS= 0.99958E-03 Markov E=    -406.7446197     t=   770170.7
Qu     189313 E=   151277.6099659369 steps= 4292 RMS= 0.79753E-03 Markov E=    -406.7446427     t=   770193.8
Qu     189314 E=     -403.0881760805 steps=  662 RMS= 0.92103E-03 Markov E=    -406.7446427     t=   770196.5
Qu     189315 E=     -386.7217580706 steps=  853 RMS= 0.56641E-03 Markov E=    -406.7446427     t=   770200.2
Qu     189316 E=     -397.3112402003 steps=  699 RMS= 0.95484E-03 Markov E=    -406.7446427     t=   770203.0
Qu     189317 E=     -398.8970766816 steps=  689 RMS= 0.69452E-03 Markov E=    -406.7446427     t=   770205.8
Qu     189318 E=     -389.8264669507 steps=  797 RMS= 0.91279E-03 Markov E=    -406.7446427     t=   770209.1
Qu     189319 E=     -396.6185577534 steps=  523 RMS= 0.97211E-03 Markov E=    -406.7446427     t=   770211.0
Qu     189320 E=     -403.0881888644 steps=  423 RMS= 0.83882E-03 Markov E=    -406.7446427     t=   770212.3
Qu     189321 E=     -384.7231663398 steps=  617 RMS= 0.91750E-03 Markov E=    -406.7446427     t=   770214.7
Qu     189322 E=     -388.2575290443 steps=  611 RMS= 0.98976E-03 Markov E=    -406.7446427     t=   770217.0
Qu     189323 E=     -403.2601830518 steps=  366 RMS= 0.87648E-03 Markov E=    -406.7446427     t=   770218.1
Qu     189324 E=     -406.7446452067 steps=  450 RMS= 0.99601E-03 Markov E=    -406.7446427     t=   770219.6
Qu     189325 E=     -406.7446438148 steps=  611 RMS= 0.96716E-03 Markov E=    -406.7446452     t=   770221.9
WARNING - Quench  189326  did not converge
Qu     189326 E=   912839.2008749737 steps=10000 RMS= 0.70207     Markov E=    -406.7446438     t=   770276.9
Qu     189327 E=     -375.2272054330 steps=  555 RMS= 0.76691E-03 Markov E=    -406.7446438     t=   770278.8
Qu     189328 E=     -398.4809434611 steps=  537 RMS= 0.83201E-03 Markov E=    -406.7446438     t=   770280.7
Qu     189329 E=     -401.1151916857 steps=  394 RMS= 0.99081E-03 Markov E=    -406.7446438     t=   770281.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189330  did not converge
Qu     189330 E=   707286.0602084014 steps= 5834 RMS= 0.18524E-01 Markov E=    -406.7446438     t=   770314.2
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     189331 E=     -391.2482303148 steps=  431 RMS= 0.87105E-03 Markov E=    -406.7446438     t=   770315.6
Qu     189332 E=     -406.7446461507 steps=  336 RMS= 0.90143E-03 Markov E=    -406.7446438     t=   770316.5
Qu     189333 E=     -406.7446544669 steps=  371 RMS= 0.82650E-03 Markov E=    -406.7446462     t=   770317.7
Qu     189334 E=     -389.8447660891 steps=  622 RMS= 0.64088E-03 Markov E=    -406.7446545     t=   770320.0
Qu     189335 E=     -406.0696973391 steps=  371 RMS= 0.75979E-03 Markov E=    -406.7446545     t=   770321.1
Qu     189336 E=     -401.0551401477 steps=  468 RMS= 0.72230E-03 Markov E=    -406.7446545     t=   770322.7
WARNING - Quench  189337  did not converge
Qu     189337 E=  1045306.7567998390 steps=10000 RMS= 0.25072     Markov E=    -406.7446545     t=   770378.0
Qu     189338 E=     -406.7446347503 steps=  547 RMS= 0.95737E-03 Markov E=    -406.7446545     t=   770380.0
Qu     189339 E=     -388.5209764601 steps=  694 RMS= 0.82803E-03 Markov E=    -406.7446348     t=   770382.8
Qu     189340 E=     -406.7446359975 steps=  381 RMS= 0.99048E-03 Markov E=    -406.7446348     t=   770383.9
Qu     189341 E=     -397.9881318001 steps=  503 RMS= 0.90798E-03 Markov E=    -406.7446360     t=   770385.7
Qu     189342 E=     -397.9544362409 steps=  556 RMS= 0.98224E-03 Markov E=    -406.7446360     t=   770387.8
Qu     189343 E=     -406.7446571879 steps=  363 RMS= 0.78673E-03 Markov E=    -406.7446360     t=   770388.9
Qu     189344 E=     -401.0551271595 steps=  441 RMS= 0.88049E-03 Markov E=    -406.7446572     t=   770390.3
Qu     189345 E=     -403.0881916550 steps=  525 RMS= 0.76447E-03 Markov E=    -406.7446572     t=   770392.2
Qu     189346 E=     -398.5219049503 steps=  781 RMS= 0.65792E-03 Markov E=    -406.7446572     t=   770395.5
Qu     189347 E=     -400.7575358765 steps=  421 RMS= 0.94367E-03 Markov E=    -406.7446572     t=   770396.9
Qu     189348 E=     -402.1606893963 steps=  447 RMS= 0.92481E-03 Markov E=    -406.7446572     t=   770398.3
Qu     189349 E=     -390.1734238906 steps=  505 RMS= 0.89429E-03 Markov E=    -406.7446572     t=   770400.1
Qu     189350 E=     -403.2601968661 steps=  374 RMS= 0.92705E-03 Markov E=    -406.7446572     t=   770401.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     189351 E=     -406.0696862188 steps=  487 RMS= 0.84619E-03 Markov E=    -406.7446572     t=   770402.9
Qu     189352 E=     -406.0696873777 steps=  450 RMS= 0.88150E-03 Markov E=    -406.0696862     t=   770404.4
Qu     189353 E=     -402.9862282219 steps=  393 RMS= 0.86605E-03 Markov E=    -406.0696874     t=   770405.6
Qu     189354 E=     -402.4334619038 steps=  458 RMS= 0.80655E-03 Markov E=    -406.0696874     t=   770407.1
WARNING - Quench  189355  did not converge
Qu     189355 E=   969221.0981674999 steps=10000 RMS=  16.274     Markov E=    -406.0696874     t=   770463.2
Qu     189356 E=     -406.0696986243 steps=  399 RMS= 0.66707E-03 Markov E=    -406.0696874     t=   770464.4
Qu     189357 E=     -402.4334131698 steps=  658 RMS= 0.88599E-03 Markov E=    -406.0696986     t=   770467.1
Qu     189358 E=     -402.4334342770 steps=  592 RMS= 0.94367E-03 Markov E=    -406.0696986     t=   770469.4
Qu     189359 E=     -402.8872389175 steps=  414 RMS= 0.88009E-03 Markov E=    -406.0696986     t=   770470.7
Qu     189360 E=     -402.4334639716 steps=  446 RMS= 0.64249E-03 Markov E=    -406.0696986     t=   770472.2
Qu     189361 E=     -399.6824328178 steps=  460 RMS= 0.86575E-03 Markov E=    -406.0696986     t=   770473.7
Qu     189362 E=     -402.4334646145 steps=  592 RMS= 0.85643E-03 Markov E=    -406.0696986     t=   770475.9
Qu     189363 E=     -398.4888205445 steps=  698 RMS= 0.98253E-03 Markov E=    -406.0696986     t=   770478.8
Qu     189364 E=     -406.0696930218 steps=  652 RMS= 0.90184E-03 Markov E=    -406.0696986     t=   770481.4
Qu     189365 E=     -384.7194144230 steps=  677 RMS= 0.75797E-03 Markov E=    -406.0696930     t=   770484.1
Qu     189366 E=     -406.0696776781 steps=  307 RMS= 0.96456E-03 Markov E=    -406.0696930     t=   770484.9
Qu     189367 E=     -399.0784498680 steps=  810 RMS= 0.89577E-03 Markov E=    -406.0696777     t=   770488.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189368  did not converge
Qu     189368 E=     -394.6327734328 steps=  993 RMS= 0.95096E-01 Markov E=    -406.0696777     t=   770492.6
Qu     189369 E=     -406.0696658826 steps=  325 RMS= 0.96357E-03 Markov E=    -406.0696777     t=   770493.5
Qu     189370 E=     -399.2375306240 steps=  850 RMS= 0.96993E-03 Markov E=    -406.0696659     t=   770497.0
Qu     189371 E=     -399.3408455031 steps=  494 RMS= 0.88550E-03 Markov E=    -406.0696659     t=   770498.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189372  did not converge
Qu     189372 E=   971906.4981052162 steps= 8363 RMS= 0.25048E-01 Markov E=    -406.0696659     t=   770545.0
Qu     189373 E=     -398.4880224786 steps=  658 RMS= 0.99729E-03 Markov E=    -406.0696659     t=   770547.6
WARNING - Quench  189374  did not converge
Qu     189374 E=   943188.9362825661 steps=10000 RMS= 0.81613     Markov E=    -406.0696659     t=   770602.4
Qu     189375 E=     -406.0696839243 steps=  377 RMS= 0.83689E-03 Markov E=    -406.0696659     t=   770603.5
Qu     189376 E=     -399.6997446307 steps=  814 RMS= 0.99473E-03 Markov E=    -406.0696839     t=   770606.9
Qu     189377 E=     -388.3651349270 steps=  979 RMS= 0.49676E-03 Markov E=    -406.0696839     t=   770611.0
Qu     189378 E=     -400.5524329527 steps=  381 RMS= 0.96658E-03 Markov E=    -406.0696839     t=   770612.1
Qu     189379 E=     -406.0698272384 steps=  557 RMS= 0.99703E-03 Markov E=    -406.0696839     t=   770614.1
Qu     189380 E=     -406.0696856662 steps=  483 RMS= 0.87459E-03 Markov E=    -406.0698272     t=   770615.7
Qu     189381 E=     -399.6824352877 steps=  429 RMS= 0.79300E-03 Markov E=    -406.0696857     t=   770617.0
Qu     189382 E=     -399.6891009598 steps=  740 RMS= 0.75363E-03 Markov E=    -406.0696857     t=   770619.9
Qu     189383 E=     -398.4880216882 steps=  608 RMS= 0.87240E-03 Markov E=    -406.0696857     t=   770622.2
Qu     189384 E=     -406.0696790347 steps=  419 RMS= 0.98725E-03 Markov E=    -406.0696857     t=   770623.5
Qu     189385 E=     2103.5384253489 steps=  918 RMS= 0.96001E-03 Markov E=    -406.0696790     t=   770627.4
Qu     189386 E=     -398.4880319788 steps=  593 RMS= 0.69075E-03 Markov E=    -406.0696790     t=   770629.6
Qu     189387 E=     -406.2189252189 steps=  741 RMS= 0.88680E-03 Markov E=    -406.0696790     t=   770632.5
Qu     189388 E=     -402.4334403309 steps=  616 RMS= 0.82011E-03 Markov E=    -406.2189252     t=   770634.8
Qu     189389 E=     -406.0696727904 steps=  331 RMS= 0.74650E-03 Markov E=    -406.2189252     t=   770635.7
Qu     189390 E=     -403.3581281201 steps=  583 RMS= 0.89049E-03 Markov E=    -406.0696728     t=   770637.8
Qu     189391 E=     -400.3817399716 steps=  379 RMS= 0.78252E-03 Markov E=    -406.0696728     t=   770639.0
Qu     189392 E=     -396.7648884924 steps=  497 RMS= 0.94882E-03 Markov E=    -406.0696728     t=   770640.7
Qu     189393 E=     -391.4630452220 steps=  511 RMS= 0.95112E-03 Markov E=    -406.0696728     t=   770642.4
Qu     189394 E=     -406.0696821067 steps=  430 RMS= 0.98834E-03 Markov E=    -406.0696728     t=   770643.7
Qu     189395 E=     -398.9208760232 steps=  434 RMS= 0.71563E-03 Markov E=    -406.0696821     t=   770645.1
Qu     189396 E=     -402.4334505033 steps=  438 RMS= 0.87044E-03 Markov E=    -406.0696821     t=   770646.5
Qu     189397 E=     -394.6300373890 steps=  404 RMS= 0.85331E-03 Markov E=    -406.0696821     t=   770647.7
Qu     189398 E=     -398.8801511969 steps=  937 RMS= 0.73723E-03 Markov E=    -406.0696821     t=   770651.6
Qu     189399 E=     -399.0658800749 steps=  377 RMS= 0.99855E-03 Markov E=    -406.0696821     t=   770652.7
Qu     189400 E=     -399.6823866490 steps=  480 RMS= 0.98206E-03 Markov E=    -406.0696821     t=   770654.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     189401 E=     -406.3376907300 steps=  818 RMS= 0.86589E-03 Markov E=    -399.6823866     t=   770657.6
Qu     189402 E=     -406.0696872875 steps=  435 RMS= 0.99552E-03 Markov E=    -406.3376907     t=   770659.0
Qu     189403 E=     -406.0928098368 steps=  431 RMS= 0.95241E-03 Markov E=    -406.0696873     t=   770660.3
Qu     189404 E=     -398.4880315152 steps=  554 RMS= 0.84421E-03 Markov E=    -406.0928098     t=   770662.3
Qu     189405 E=     -406.0696830234 steps=  456 RMS= 0.90567E-03 Markov E=    -406.0928098     t=   770663.8
Qu     189406 E=     -394.8914794485 steps=  662 RMS= 0.72085E-03 Markov E=    -406.0696830     t=   770666.3
Qu     189407 E=     -406.0696863968 steps=  328 RMS= 0.98030E-03 Markov E=    -406.0696830     t=   770667.2
Qu     189408 E=     -402.4334475332 steps=  392 RMS= 0.96368E-03 Markov E=    -406.0696864     t=   770668.3
Qu     189409 E=     -402.4334322917 steps=  439 RMS= 0.99355E-03 Markov E=    -406.0696864     t=   770669.7
Qu     189410 E=     -394.8914673381 steps=  466 RMS= 0.93406E-03 Markov E=    -406.0696864     t=   770671.2
Qu     189411 E=     -400.5524757899 steps=  430 RMS= 0.77651E-03 Markov E=    -406.0696864     t=   770672.6
Qu     189412 E=     -406.0696357773 steps=  240 RMS= 0.82710E-03 Markov E=    -406.0696864     t=   770673.2
Qu     189413 E=     -387.7415166670 steps=  892 RMS= 0.88558E-03 Markov E=    -406.0696358     t=   770676.9
Qu     189414 E=     -393.9339121326 steps=  513 RMS= 0.93923E-03 Markov E=    -406.0696358     t=   770678.7
Qu     189415 E=     -399.3351997072 steps=  395 RMS= 0.94078E-03 Markov E=    -406.0696358     t=   770679.8
Qu     189416 E=     -406.0696743607 steps=  389 RMS= 0.95808E-03 Markov E=    -406.0696358     t=   770681.0
Qu     189417 E=     -396.1506121979 steps=  479 RMS= 0.94207E-03 Markov E=    -406.0696744     t=   770682.5
Qu     189418 E=     -399.3942214170 steps=  437 RMS= 0.84781E-03 Markov E=    -406.0696744     t=   770683.9
WARNING - Quench  189419  did not converge
Qu     189419 E=  1045305.6073695920 steps=10000 RMS=  2.3316     Markov E=    -406.0696744     t=   770737.3
Qu     189420 E=     -397.1376118604 steps=  670 RMS= 0.88421E-03 Markov E=    -406.0696744     t=   770739.9
Qu     189421 E=     -400.8448660568 steps=  471 RMS= 0.87692E-03 Markov E=    -406.0696744     t=   770741.4
Qu     189422 E=     -406.0696556211 steps=  766 RMS= 0.90188E-03 Markov E=    -406.0696744     t=   770744.6
Qu     189423 E=     -383.8063104541 steps=  616 RMS= 0.94615E-03 Markov E=    -406.0696556     t=   770746.9
Qu     189424 E=     -402.4334324458 steps=  448 RMS= 0.99201E-03 Markov E=    -406.0696556     t=   770748.3
Qu     189425 E=     -398.9961608906 steps=  557 RMS= 0.76348E-03 Markov E=    -406.0696556     t=   770750.3
Qu     189426 E=     -406.0696846970 steps=  343 RMS= 0.87760E-03 Markov E=    -406.0696556     t=   770751.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189427  did not converge
Qu     189427 E=   407368.7277152243 steps= 5480 RMS= 0.26681E-02 Markov E=    -406.0696847     t=   770781.3
Qu     189428 E=     -402.4334575743 steps=  822 RMS= 0.99287E-03 Markov E=    -406.0696847     t=   770784.8
Qu     189429 E=     -399.9511271299 steps=  687 RMS= 0.93488E-03 Markov E=    -406.0696847     t=   770787.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189430  did not converge
Qu     189430 E=   426672.7616539295 steps= 5357 RMS= 0.96304E-02 Markov E=    -406.0696847     t=   770816.3
Qu     189431 E=     -389.4269688300 steps=  881 RMS= 0.90552E-03 Markov E=    -406.0696847     t=   770820.0
Qu     189432 E=     -406.0696496096 steps=  298 RMS= 0.96211E-03 Markov E=    -406.0696847     t=   770820.8
Qu     189433 E=     -406.0696755896 steps=  406 RMS= 0.83149E-03 Markov E=    -406.0696496     t=   770822.1
Qu     189434 E=     -387.3059245179 steps=  928 RMS= 0.67884E-03 Markov E=    -406.0696756     t=   770826.1
Qu     189435 E=     -406.1718295038 steps=  491 RMS= 0.92971E-03 Markov E=    -406.0696756     t=   770827.8
Qu     189436 E=     -402.9578383976 steps=  718 RMS= 0.82481E-03 Markov E=    -406.1718295     t=   770830.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189437  did not converge
Qu     189437 E=  1045308.0227902130 steps= 7816 RMS= 0.50015E-01 Markov E=    -406.1718295     t=   770873.2
Qu     189438 E=     -390.8515991502 steps=  713 RMS= 0.92753E-03 Markov E=    -406.1718295     t=   770876.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189439  did not converge
Qu     189439 E=  1063713.6310392330 steps= 7340 RMS= 0.39907E-01 Markov E=    -406.1718295     t=   770916.6
Qu     189440 E=     -393.4819445388 steps=  588 RMS= 0.94082E-03 Markov E=    -406.1718295     t=   770918.7
Qu     189441 E=     -406.1718157542 steps=  338 RMS= 0.98364E-03 Markov E=    -406.1718295     t=   770919.7
Qu     189442 E=     -402.7796048179 steps=  364 RMS= 0.88624E-03 Markov E=    -406.1718158     t=   770920.7
Qu     189443 E=     -399.8102376123 steps=  682 RMS= 0.83075E-03 Markov E=    -402.7796048     t=   770923.5
Qu     189444 E=     -399.6367192822 steps=  501 RMS= 0.60724E-03 Markov E=    -402.7796048     t=   770925.2
Qu     189445 E=     -403.7925012436 steps=  482 RMS= 0.86001E-03 Markov E=    -402.7796048     t=   770926.8
Qu     189446 E=     -403.7924706207 steps=  339 RMS= 0.97912E-03 Markov E=    -403.7925012     t=   770927.8
Qu     189447 E=     -398.9619558256 steps=  655 RMS= 0.82333E-03 Markov E=    -403.7924706     t=   770930.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189448  did not converge
Qu     189448 E=     -404.4696240110 steps=  981 RMS= 0.96698E-01 Markov E=    -403.7924706     t=   770934.8
Qu     189449 E=     -399.6267082506 steps=  413 RMS= 0.97538E-03 Markov E=    -404.4696240     t=   770936.0
Qu     189450 E=     -400.5499845758 steps=  652 RMS= 0.89886E-03 Markov E=    -404.4696240     t=   770938.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     189451 E=     -404.3717374895 steps=  371 RMS= 0.98986E-03 Markov E=    -404.4696240     t=   770939.6
Qu     189452 E=     -401.5185355712 steps=  819 RMS= 0.75094E-03 Markov E=    -404.3717375     t=   770943.0
Qu     189453 E=     -399.6267392750 steps=  525 RMS= 0.83741E-03 Markov E=    -404.3717375     t=   770944.8
Qu     189454 E=     -395.7987104948 steps=  775 RMS= 0.90227E-03 Markov E=    -404.3717375     t=   770948.0
Qu     189455 E=     -404.2791898297 steps=  678 RMS= 0.70188E-03 Markov E=    -404.3717375     t=   770950.6
Qu     189456 E=     -404.3717360427 steps=  380 RMS= 0.93238E-03 Markov E=    -404.2791898     t=   770951.7
Qu     189457 E=     -384.8839223385 steps=  837 RMS= 0.92626E-03 Markov E=    -404.3717360     t=   770955.2
Qu     189458 E=     -404.0287088367 steps=  545 RMS= 0.97633E-03 Markov E=    -404.3717360     t=   770957.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189459  did not converge
Qu     189459 E=   606381.0150422561 steps= 7489 RMS= 0.31524E-01 Markov E=    -404.0287088     t=   770998.1
Qu     189460 E=     -400.8448825818 steps=  584 RMS= 0.67530E-03 Markov E=    -404.0287088     t=   771000.2
Qu     189461 E=     -387.8080157732 steps=  411 RMS= 0.92765E-03 Markov E=    -400.8448826     t=   771001.4
Qu     189462 E=     -401.3009806576 steps=  411 RMS= 0.76091E-03 Markov E=    -400.8448826     t=   771002.7
Qu     189463 E=     -390.1058765211 steps=  891 RMS= 0.46828E-03 Markov E=    -401.3009807     t=   771006.4
Qu     189464 E=     -401.4633450208 steps=  524 RMS= 0.89069E-03 Markov E=    -401.3009807     t=   771008.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189465  did not converge
Qu     189465 E=   971348.8073461215 steps= 7988 RMS= 0.23755E-01 Markov E=    -401.4633450     t=   771051.1
Qu     189466 E=     -398.7097455813 steps=  412 RMS= 0.77663E-03 Markov E=    -401.4633450     t=   771052.4
Qu     189467 E=     -398.2949425931 steps=  656 RMS= 0.98885E-03 Markov E=    -401.4633450     t=   771054.9
Qu     189468 E=     -398.8735572623 steps=  760 RMS= 0.66962E-03 Markov E=    -401.4633450     t=   771058.0
Qu     189469 E=     -402.1827941142 steps=  513 RMS= 0.99710E-03 Markov E=    -401.4633450     t=   771059.8
Qu     189470 E=     -404.9595393895 steps=  395 RMS= 0.85077E-03 Markov E=    -402.1827941     t=   771060.9
Qu     189471 E=     -401.7766948952 steps=  960 RMS= 0.77753E-03 Markov E=    -404.9595394     t=   771064.9
Qu     189472 E=     -387.2735111385 steps=  901 RMS= 0.77877E-03 Markov E=    -404.9595394     t=   771068.7
Qu     189473 E=     -404.9595117297 steps=  353 RMS= 0.81875E-03 Markov E=    -404.9595394     t=   771069.7
Qu     189474 E=     -396.0751234599 steps=  916 RMS= 0.71959E-03 Markov E=    -404.9595117     t=   771073.7
Qu     189475 E=     -406.9343599051 steps=  332 RMS= 0.87480E-03 Markov E=    -404.9595117     t=   771074.6
Qu     189476 E=     -405.4216160429 steps=  754 RMS= 0.79606E-03 Markov E=    -406.9343599     t=   771077.8
Qu     189477 E=     -401.2083903038 steps=  782 RMS= 0.86333E-03 Markov E=    -406.9343599     t=   771081.0
Qu     189478 E=     -404.8535476189 steps=  348 RMS= 0.93882E-03 Markov E=    -406.9343599     t=   771082.0
Qu     189479 E=     -406.9343873293 steps=  590 RMS= 0.85196E-03 Markov E=    -406.9343599     t=   771084.2
Qu     189480 E=     -401.2351197581 steps=  741 RMS= 0.65471E-03 Markov E=    -406.9343873     t=   771087.2
Qu     189481 E=     -384.9783474556 steps=  773 RMS= 0.96843E-03 Markov E=    -406.9343873     t=   771090.4
Qu     189482 E=     -398.7072757415 steps=  612 RMS= 0.62677E-03 Markov E=    -406.9343873     t=   771092.6
Qu     189483 E=     -405.4216161903 steps=  575 RMS= 0.97339E-03 Markov E=    -406.9343873     t=   771094.8
Qu     189484 E=     -405.4216104945 steps=  543 RMS= 0.85545E-03 Markov E=    -406.9343873     t=   771096.7
Qu     189485 E=     -404.3493902359 steps=  528 RMS= 0.91042E-03 Markov E=    -406.9343873     t=   771098.6
Qu     189486 E=     -404.3494093790 steps=  683 RMS= 0.79920E-03 Markov E=    -404.3493902     t=   771101.3
Qu     189487 E=     -404.4818145242 steps=  499 RMS= 0.72907E-03 Markov E=    -404.3494094     t=   771103.1
Qu     189488 E=     -399.6411601843 steps=  482 RMS= 0.66983E-03 Markov E=    -404.4818145     t=   771104.7
Qu     189489 E=     -401.5154062919 steps=  842 RMS= 0.92132E-03 Markov E=    -404.4818145     t=   771108.2
Qu     189490 E=     -400.1103662283 steps=  741 RMS= 0.98108E-03 Markov E=    -401.5154063     t=   771111.2
Qu     189491 E=     -390.1805213034 steps=  865 RMS= 0.94585E-03 Markov E=    -400.1103662     t=   771114.8
Qu     189492 E=     -400.1104139791 steps=  385 RMS= 0.77792E-03 Markov E=    -400.1103662     t=   771115.9
Qu     189493 E=     -388.0705244837 steps=  851 RMS= 0.43925E-03 Markov E=    -400.1104140     t=   771119.5
Qu     189494 E=     -400.1103746765 steps=  294 RMS= 0.91793E-03 Markov E=    -400.1104140     t=   771120.2
Qu     189495 E=     -400.1103954246 steps=  857 RMS= 0.97434E-03 Markov E=    -400.1103747     t=   771123.9
Qu     189496 E=     -404.5096978856 steps=  711 RMS= 0.92981E-03 Markov E=    -400.1103954     t=   771126.7
Qu     189497 E=     -400.1103919075 steps=  613 RMS= 0.80092E-03 Markov E=    -404.5096979     t=   771129.0
Qu     189498 E=     -400.1104103272 steps=  687 RMS= 0.88916E-03 Markov E=    -404.5096979     t=   771131.7
Qu     189499 E=     -401.5216932385 steps=  875 RMS= 0.78874E-03 Markov E=    -404.5096979     t=   771135.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189500  did not converge
Qu     189500 E=     -400.1783843704 steps=  985 RMS= 0.16268E-01 Markov E=    -404.5096979     t=   771139.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     189501 E=     -400.1944918802 steps=  420 RMS= 0.96275E-03 Markov E=    -404.5096979     t=   771141.1
Qu     189502 E=     -401.1646438377 steps=  471 RMS= 0.98683E-03 Markov E=    -404.5096979     t=   771142.6
Qu     189503 E=     -401.5156448134 steps=  599 RMS= 0.87112E-03 Markov E=    -404.5096979     t=   771144.9
Qu     189504 E=     -400.4321303704 steps=  907 RMS= 0.78983E-03 Markov E=    -404.5096979     t=   771148.7
Qu     189505 E=     -398.7372470469 steps=  436 RMS= 0.99201E-03 Markov E=    -400.4321304     t=   771150.1
Qu     189506 E=     -394.4305367055 steps=  448 RMS= 0.94492E-03 Markov E=    -400.4321304     t=   771151.5
Qu     189507 E=     -399.8259038714 steps=  426 RMS= 0.98187E-03 Markov E=    -400.4321304     t=   771152.8
Qu     189508 E=     -384.3854460467 steps=  557 RMS= 0.92369E-03 Markov E=    -400.4321304     t=   771154.8
Qu     189509 E=     -399.4257853165 steps=  507 RMS= 0.98430E-03 Markov E=    -400.4321304     t=   771156.6
Qu     189510 E=     -378.5957578736 steps=  592 RMS= 0.83843E-03 Markov E=    -399.4257853     t=   771158.7
Qu     189511 E=     -402.4393145511 steps=  775 RMS= 0.76774E-03 Markov E=    -399.4257853     t=   771161.9
Qu     189512 E=     -402.5028367854 steps=  381 RMS= 0.94401E-03 Markov E=    -402.4393146     t=   771163.0
Qu     189513 E=     -401.9755280945 steps=  369 RMS= 0.93743E-03 Markov E=    -402.5028368     t=   771164.1
Qu     189514 E=     -406.5243156291 steps=  408 RMS= 0.58887E-03 Markov E=    -401.9755281     t=   771165.3
Qu     189515 E=     -403.0241453024 steps=  436 RMS= 0.94369E-03 Markov E=    -406.5243156     t=   771166.7
Qu     189516 E=     -406.5243101331 steps=  390 RMS= 0.77684E-03 Markov E=    -406.5243156     t=   771167.8
Qu     189517 E=     -406.5243070267 steps=  450 RMS= 0.78406E-03 Markov E=    -406.5243101     t=   771169.3
Qu     189518 E=     -406.5242961436 steps=  363 RMS= 0.91617E-03 Markov E=    -406.5243070     t=   771170.3
Qu     189519 E=     -407.8848474043 steps=  631 RMS= 0.99211E-03 Markov E=    -406.5242961     t=   771172.7
Qu     189520 E=     -405.0283759751 steps=  548 RMS= 0.78747E-03 Markov E=    -407.8848474     t=   771174.7
Qu     189521 E=     -394.0488144787 steps=  747 RMS= 0.64726E-03 Markov E=    -407.8848474     t=   771177.7
Qu     189522 E=     -406.5243141083 steps=  464 RMS= 0.68236E-03 Markov E=    -407.8848474     t=   771179.2
Qu     189523 E=     -399.8066179837 steps=  499 RMS= 0.96268E-03 Markov E=    -406.5243141     t=   771181.0
Qu     189524 E=     -406.5247139134 steps=  730 RMS= 0.98750E-03 Markov E=    -406.5243141     t=   771183.9
WARNING - Quench  189525  did not converge
Qu     189525 E=   970209.7093868563 steps=10000 RMS= 0.84314     Markov E=    -406.5247139     t=   771239.1
Qu     189526 E=     -407.9075849522 steps=  721 RMS= 0.58483E-03 Markov E=    -406.5247139     t=   771242.0
Qu     189527 E=     -400.8717064093 steps=  428 RMS= 0.92531E-03 Markov E=    -407.9075850     t=   771243.3
Qu     189528 E=     -396.6292824711 steps=  482 RMS= 0.91734E-03 Markov E=    -407.9075850     t=   771244.9
Qu     189529 E=     -376.9441722392 steps=  629 RMS= 0.98758E-03 Markov E=    -407.9075850     t=   771247.3
Qu     189530 E=     -406.8425356187 steps=  435 RMS= 0.79474E-03 Markov E=    -407.9075850     t=   771248.6
Qu     189531 E=     -401.1551900806 steps=  638 RMS= 0.86706E-03 Markov E=    -407.9075850     t=   771251.1
Qu     189532 E=     -405.0283728992 steps=  522 RMS= 0.96240E-03 Markov E=    -407.9075850     t=   771252.9
Qu     189533 E=     -389.7616101065 steps=  608 RMS= 0.85561E-03 Markov E=    -407.9075850     t=   771255.1
Qu     189534 E=     -389.1557244172 steps=  435 RMS= 0.92232E-03 Markov E=    -407.9075850     t=   771256.4
Qu     189535 E=     -407.8848517384 steps=  404 RMS= 0.99558E-03 Markov E=    -407.9075850     t=   771257.7
Qu     189536 E=     -407.8848873215 steps=  489 RMS= 0.77903E-03 Markov E=    -407.8848517     t=   771259.3
Qu     189537 E=     -400.0327925051 steps=  495 RMS= 0.95491E-03 Markov E=    -407.8848873     t=   771261.0
Qu     189538 E=     -384.8342013849 steps=  591 RMS= 0.96636E-03 Markov E=    -407.8848873     t=   771263.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189539  did not converge
Qu     189539 E=   971438.8374212199 steps= 9297 RMS= 0.33289E-01 Markov E=    -407.8848873     t=   771313.9
Qu     189540 E=     -397.2727103068 steps=  856 RMS= 0.91337E-03 Markov E=    -407.8848873     t=   771317.3
Qu     189541 E=     -396.9040617940 steps=  474 RMS= 0.73605E-03 Markov E=    -407.8848873     t=   771318.9
Qu     189542 E=     -407.8848792337 steps=  456 RMS= 0.93531E-03 Markov E=    -407.8848873     t=   771320.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189543  did not converge
Qu     189543 E=   971438.8138850773 steps= 8289 RMS= 0.61181E-01 Markov E=    -407.8848792     t=   771366.3
Qu     189544 E=     2102.6525165559 steps=  726 RMS= 0.84736E-03 Markov E=    -407.8848792     t=   771369.2
Qu     189545 E=     -405.0283843582 steps=  548 RMS= 0.99624E-03 Markov E=    -407.8848792     t=   771371.2
Qu     189546 E=     -406.9361745452 steps=  753 RMS= 0.92899E-03 Markov E=    -407.8848792     t=   771374.2
Qu     189547 E=     -406.8425505723 steps=  476 RMS= 0.83626E-03 Markov E=    -406.9361745     t=   771375.8
Qu     189548 E=     -389.1062252808 steps=  629 RMS= 0.87023E-03 Markov E=    -406.9361745     t=   771378.2
Qu     189549 E=     -398.6248811506 steps=  414 RMS= 0.85575E-03 Markov E=    -406.9361745     t=   771379.4
Qu     189550 E=     -405.3499778530 steps=  988 RMS= 0.98155E-03 Markov E=    -406.9361745     t=   771383.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     189551 E=     -397.5263350084 steps=  442 RMS= 0.93953E-03 Markov E=    -405.3499779     t=   771385.1
Qu     189552 E=     -407.7882779930 steps=  546 RMS= 0.96104E-03 Markov E=    -405.3499779     t=   771387.0
Qu     189553 E=     -391.6394813983 steps=  665 RMS= 0.98065E-03 Markov E=    -407.7882780     t=   771389.5
Qu     189554 E=     -407.7883504378 steps=  535 RMS= 0.98813E-03 Markov E=    -407.7882780     t=   771391.5
Qu     189555 E=     -407.7882769255 steps=  385 RMS= 0.98892E-03 Markov E=    -407.7883504     t=   771392.6
Qu     189556 E=     -386.4480822540 steps=  495 RMS= 0.96090E-03 Markov E=    -407.7882769     t=   771394.3
Qu     189557 E=     -407.7882426655 steps=  675 RMS= 0.98390E-03 Markov E=    -407.7882769     t=   771397.0
Qu     189558 E=     -382.2702768286 steps=  540 RMS= 0.92799E-03 Markov E=    -407.7882427     t=   771398.9
Qu     189559 E=     -407.7882720887 steps=  703 RMS= 0.76023E-03 Markov E=    -407.7882427     t=   771401.8
Qu     189560 E=     -397.0555635715 steps=  522 RMS= 0.91278E-03 Markov E=    -407.7882721     t=   771403.6
Qu     189561 E=     -393.5025763387 steps=  462 RMS= 0.90316E-03 Markov E=    -407.7882721     t=   771405.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189562  did not converge
Qu     189562 E=  1069535.5729416480 steps= 7512 RMS= 0.65624E-02 Markov E=    -407.7882721     t=   771447.0
Qu     189563 E=     -389.7069401166 steps=  716 RMS= 0.76061E-03 Markov E=    -407.7882721     t=   771449.8
Qu     189564 E=     -395.3588311253 steps=  636 RMS= 0.92188E-03 Markov E=    -407.7882721     t=   771452.3
Qu     189565 E=     -375.0137211500 steps=  476 RMS= 0.97643E-03 Markov E=    -407.7882721     t=   771453.9
Qu     189566 E=     -407.8225873608 steps=  768 RMS= 0.84214E-03 Markov E=    -407.7882721     t=   771457.1
Qu     189567 E=     -407.7882723236 steps=  472 RMS= 0.96581E-03 Markov E=    -407.8225874     t=   771458.6
Qu     189568 E=     -407.7882563613 steps=  360 RMS= 0.79749E-03 Markov E=    -407.7882723     t=   771459.7
Qu     189569 E=     -407.6420998004 steps=  411 RMS= 0.86560E-03 Markov E=    -407.7882564     t=   771461.0
Qu     189570 E=     -395.7612857331 steps=  609 RMS= 0.93510E-03 Markov E=    -407.7882564     t=   771463.3
Qu     189571 E=     -407.7882652807 steps=  344 RMS= 0.90061E-03 Markov E=    -407.7882564     t=   771464.3
Qu     189572 E=     -394.5231135029 steps=  710 RMS= 0.93800E-03 Markov E=    -407.7882653     t=   771467.1
Qu     189573 E=     -385.6702454911 steps=  781 RMS= 0.72778E-03 Markov E=    -407.7882653     t=   771470.4
Qu     189574 E=     -394.9330619553 steps=  848 RMS= 0.90653E-03 Markov E=    -407.7882653     t=   771474.0
Qu     189575 E=     -397.1481023070 steps=  724 RMS= 0.82430E-03 Markov E=    -407.7882653     t=   771476.9
Qu     189576 E=     -391.4037743073 steps=  630 RMS= 0.98953E-03 Markov E=    -407.7882653     t=   771479.3
Qu     189577 E=     -390.7320975366 steps=  559 RMS= 0.87554E-03 Markov E=    -407.7882653     t=   771481.4
Qu     189578 E=     -388.4321012256 steps=  729 RMS= 0.95002E-03 Markov E=    -407.7882653     t=   771484.4
Qu     189579 E=     -408.9738243785 steps=  566 RMS= 0.91211E-03 Markov E=    -407.7882653     t=   771486.5
Qu     189580 E=     -408.9738028077 steps=  353 RMS= 0.74236E-03 Markov E=    -408.9738244     t=   771487.6
Qu     189581 E=     -401.8798243300 steps=  501 RMS= 0.98570E-03 Markov E=    -408.9738028     t=   771489.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189582  did not converge
Qu     189582 E=   426671.2294311540 steps= 4737 RMS= 0.21709E-02 Markov E=    -408.9738028     t=   771516.3
Qu     189583 E=     -405.7495559610 steps=  416 RMS= 0.79437E-03 Markov E=    -408.9738028     t=   771517.6
Qu     189584 E=     -397.2865915178 steps= 1064 RMS= 0.62667E-03 Markov E=    -408.9738028     t=   771522.4
Qu     189585 E=     -389.9794010507 steps=  749 RMS= 0.60525E-03 Markov E=    -408.9738028     t=   771525.4
Qu     189586 E=     -401.6813084048 steps=  461 RMS= 0.94313E-03 Markov E=    -408.9738028     t=   771526.9
Qu     189587 E=     -398.2266670283 steps=  710 RMS= 0.89687E-03 Markov E=    -408.9738028     t=   771529.8
Qu     189588 E=     -378.2247940514 steps=  920 RMS= 0.80609E-03 Markov E=    -408.9738028     t=   771533.8
Qu     189589 E=     -400.2959281153 steps=  438 RMS= 0.88565E-03 Markov E=    -408.9738028     t=   771535.2
Qu     189590 E=     -398.8421161207 steps=  458 RMS= 0.92525E-03 Markov E=    -408.9738028     t=   771536.7
Qu     189591 E=     -405.7495673874 steps=  375 RMS= 0.68897E-03 Markov E=    -408.9738028     t=   771537.8
Qu     189592 E=     -400.2945079019 steps=  728 RMS= 0.79838E-03 Markov E=    -408.9738028     t=   771540.8
Qu     189593 E=     -389.0995367755 steps=  808 RMS= 0.91786E-03 Markov E=    -408.9738028     t=   771543.9
Qu     189594 E=     -401.8798238839 steps=  503 RMS= 0.95194E-03 Markov E=    -408.9738028     t=   771545.7
Qu     189595 E=     -400.3464854224 steps=  399 RMS= 0.91647E-03 Markov E=    -408.9738028     t=   771546.9
Qu     189596 E=     -395.3952267884 steps=  769 RMS= 0.95165E-03 Markov E=    -408.9738028     t=   771550.0
Qu     189597 E=     -407.7882925065 steps=  944 RMS= 0.93116E-03 Markov E=    -408.9738028     t=   771554.2
Qu     189598 E=     -395.6586487890 steps=  564 RMS= 0.93195E-03 Markov E=    -407.7882925     t=   771556.2
Qu     189599 E=     3280.9185793663 steps= 1004 RMS= 0.77085E-03 Markov E=    -407.7882925     t=   771560.7
Qu     189600 E=     -390.7320754956 steps=  593 RMS= 0.83939E-03 Markov E=    -407.7882925     t=   771562.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     189601 E=     -382.5916373868 steps=  631 RMS= 0.87480E-03 Markov E=    -407.7882925     t=   771565.2
Qu     189602 E=     -407.7882749344 steps=  337 RMS= 0.95069E-03 Markov E=    -407.7882925     t=   771566.3
WARNING - Quench  189603  did not converge
Qu     189603 E=  1045299.1865760850 steps=10000 RMS= 0.41352     Markov E=    -407.7882749     t=   771621.6
Qu     189604 E=     -407.6421041631 steps=  370 RMS= 0.86688E-03 Markov E=    -407.7882749     t=   771622.6
Qu     189605 E=     -402.7554824152 steps=  595 RMS= 0.75683E-03 Markov E=    -407.6421042     t=   771624.9
Qu     189606 E=     -402.5030677532 steps=  598 RMS= 0.86776E-03 Markov E=    -407.6421042     t=   771627.3
Qu     189607 E=     -404.9963992281 steps=  509 RMS= 0.87468E-03 Markov E=    -407.6421042     t=   771629.1
Qu     189608 E=     -404.9963847820 steps=  555 RMS= 0.88687E-03 Markov E=    -407.6421042     t=   771631.1
Qu     189609 E=     -404.9963899402 steps=  467 RMS= 0.96321E-03 Markov E=    -407.6421042     t=   771632.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189610  did not converge
Qu     189610 E=   943184.5427035666 steps= 8646 RMS= 0.38171E-01 Markov E=    -404.9963899     t=   771681.7
Qu     189611 E=     -401.8451169132 steps=  429 RMS= 0.99839E-03 Markov E=    -404.9963899     t=   771683.0
Qu     189612 E=     -402.7065090010 steps=  471 RMS= 0.93938E-03 Markov E=    -404.9963899     t=   771684.6
WARNING - Quench  189613  did not converge
Qu     189613 E= 13529698.5587170300 steps=10000 RMS=  50.578     Markov E=    -404.9963899     t=   771742.0
Qu     189614 E=     -393.1823960798 steps=  807 RMS= 0.95658E-03 Markov E=    -404.9963899     t=   771745.4
Qu     189615 E=     -382.4346636831 steps= 1018 RMS= 0.61753E-03 Markov E=    -404.9963899     t=   771750.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189616  did not converge
Qu     189616 E=   432067.0566910451 steps= 7365 RMS= 0.30928E-02 Markov E=    -404.9963899     t=   771791.9
Qu     189617 E=     -402.8019174541 steps=  464 RMS= 0.92779E-03 Markov E=    -404.9963899     t=   771793.4
Qu     189618 E=     -404.9963950245 steps=  648 RMS= 0.75444E-03 Markov E=    -404.9963899     t=   771795.9
Qu     189619 E=     -404.9963857099 steps=  330 RMS= 0.90851E-03 Markov E=    -404.9963950     t=   771796.8
Qu     189620 E=     -393.1840893017 steps=  697 RMS= 0.72388E-03 Markov E=    -404.9963857     t=   771799.5
Qu     189621 E=     -397.0470191855 steps=  757 RMS= 0.88557E-03 Markov E=    -404.9963857     t=   771802.5
Qu     189622 E=     -391.4278665541 steps=  669 RMS= 0.96158E-03 Markov E=    -404.9963857     t=   771805.1
Qu     189623 E=     -407.6421219491 steps=  429 RMS= 0.93480E-03 Markov E=    -404.9963857     t=   771806.5
Qu     189624 E=     -399.0501913600 steps=  654 RMS= 0.95378E-03 Markov E=    -407.6421219     t=   771809.0
Qu     189625 E=     -400.5365189075 steps=  372 RMS= 0.99076E-03 Markov E=    -407.6421219     t=   771810.1
Qu     189626 E=     -397.1200290469 steps=  363 RMS= 0.92796E-03 Markov E=    -407.6421219     t=   771811.1
Qu     189627 E=     -390.5523045462 steps=  923 RMS= 0.97186E-03 Markov E=    -407.6421219     t=   771815.1
Qu     189628 E=     -407.6421359771 steps=  504 RMS= 0.87343E-03 Markov E=    -407.6421219     t=   771816.8
Qu     189629 E=     -404.9965167881 steps=  638 RMS= 0.99771E-03 Markov E=    -407.6421360     t=   771819.2
Qu     189630 E=     -404.9964037400 steps=  498 RMS= 0.92941E-03 Markov E=    -407.6421360     t=   771820.9
Qu     189631 E=     -404.9963844161 steps=  681 RMS= 0.80240E-03 Markov E=    -407.6421360     t=   771823.6
Qu     189632 E=     -403.6365424776 steps=  350 RMS= 0.99461E-03 Markov E=    -407.6421360     t=   771824.7
Qu     189633 E=     -390.9803948580 steps=  535 RMS= 0.98562E-03 Markov E=    -407.6421360     t=   771826.6
Qu     189634 E=     -404.9964090106 steps=  504 RMS= 0.95915E-03 Markov E=    -407.6421360     t=   771828.3
Qu     189635 E=     -399.0056563492 steps=  710 RMS= 0.99170E-03 Markov E=    -407.6421360     t=   771831.2
Qu     189636 E=     -394.7859821702 steps=  463 RMS= 0.79959E-03 Markov E=    -407.6421360     t=   771832.7
Qu     189637 E=     -402.5030513359 steps=  676 RMS= 0.82606E-03 Markov E=    -407.6421360     t=   771835.3
Qu     189638 E=     -405.2656181570 steps=  445 RMS= 0.86533E-03 Markov E=    -407.6421360     t=   771836.8
Qu     189639 E=     -389.2121597536 steps=  605 RMS= 0.89116E-03 Markov E=    -407.6421360     t=   771839.0
Qu     189640 E=     -402.7554867347 steps=  798 RMS= 0.90571E-03 Markov E=    -407.6421360     t=   771842.3
Qu     189641 E=     -404.9963786944 steps=  404 RMS= 0.75232E-03 Markov E=    -407.6421360     t=   771843.5
Qu     189642 E=     -376.8946398451 steps=  780 RMS= 0.91685E-03 Markov E=    -407.6421360     t=   771846.6
Qu     189643 E=     -405.3157149476 steps=  377 RMS= 0.65792E-03 Markov E=    -407.6421360     t=   771847.7
Qu     189644 E=     -407.6421127620 steps=  265 RMS= 0.77516E-03 Markov E=    -407.6421360     t=   771848.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189645  did not converge
Qu     189645 E=     -392.9617805912 steps=  977 RMS= 0.27194E-01 Markov E=    -407.6421128     t=   771852.7
Qu     189646 E=     -407.6421144140 steps=  392 RMS= 0.95604E-03 Markov E=    -407.6421128     t=   771853.9
Qu     189647 E=     -405.0137312727 steps=  781 RMS= 0.61220E-03 Markov E=    -407.6421144     t=   771857.1
Qu     189648 E=     -404.9964127220 steps=  587 RMS= 0.89174E-03 Markov E=    -407.6421144     t=   771859.3
Qu     189649 E=     -402.7065264362 steps=  520 RMS= 0.96142E-03 Markov E=    -404.9964127     t=   771861.1
Qu     189650 E=     -407.6421146828 steps=  404 RMS= 0.85932E-03 Markov E=    -404.9964127     t=   771862.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     189651 E=     -402.7661572923 steps=  776 RMS= 0.68058E-03 Markov E=    -407.6421147     t=   771865.5
Qu     189652 E=     -404.9964022453 steps=  659 RMS= 0.91904E-03 Markov E=    -407.6421147     t=   771868.1
Qu     189653 E=     -402.7561904291 steps=  802 RMS= 0.75200E-03 Markov E=    -407.6421147     t=   771871.4
Qu     189654 E=     -401.1939363757 steps=  437 RMS= 0.96386E-03 Markov E=    -407.6421147     t=   771872.8
Qu     189655 E=     -404.9964024805 steps=  656 RMS= 0.99504E-03 Markov E=    -407.6421147     t=   771875.4
Qu     189656 E=     -402.7554887455 steps=  757 RMS= 0.89187E-03 Markov E=    -407.6421147     t=   771878.5
Qu     189657 E=     -401.9245725454 steps=  522 RMS= 0.81737E-03 Markov E=    -407.6421147     t=   771880.3
Qu     189658 E=     -394.7859878240 steps=  516 RMS= 0.92065E-03 Markov E=    -407.6421147     t=   771882.1
Qu     189659 E=     -404.0968192928 steps=  454 RMS= 0.99333E-03 Markov E=    -407.6421147     t=   771883.6
Qu     189660 E=     -404.9964174333 steps= 1115 RMS= 0.75449E-03 Markov E=    -407.6421147     t=   771888.5
Qu     189661 E=     -400.4639165274 steps=  967 RMS= 0.61014E-03 Markov E=    -407.6421147     t=   771892.7
Qu     189662 E=     -398.5294239520 steps=  758 RMS= 0.87130E-03 Markov E=    -407.6421147     t=   771895.7
Qu     189663 E=     -393.1825968221 steps=  784 RMS= 0.95530E-03 Markov E=    -407.6421147     t=   771898.9
Qu     189664 E=     -391.9518711963 steps=  692 RMS= 0.69835E-03 Markov E=    -407.6421147     t=   771901.6
Qu     189665 E=     -389.3904457692 steps=  791 RMS= 0.74487E-03 Markov E=    -407.6421147     t=   771904.9
Qu     189666 E=     -404.9963904638 steps=  786 RMS= 0.97923E-03 Markov E=    -407.6421147     t=   771908.2
Qu     189667 E=     -402.7554736413 steps=  750 RMS= 0.98119E-03 Markov E=    -407.6421147     t=   771911.2
Qu     189668 E=     -402.7554718043 steps=  749 RMS= 0.75936E-03 Markov E=    -407.6421147     t=   771914.2
Qu     189669 E=     -395.4281045477 steps=  522 RMS= 0.79318E-03 Markov E=    -407.6421147     t=   771916.0
Qu     189670 E=     -393.1825027794 steps=  659 RMS= 0.77146E-03 Markov E=    -407.6421147     t=   771918.5
Qu     189671 E=     -407.1310457046 steps=  397 RMS= 0.87773E-03 Markov E=    -407.6421147     t=   771919.7
Qu     189672 E=     -393.9683715316 steps=  772 RMS= 0.67211E-03 Markov E=    -407.6421147     t=   771922.9
Qu     189673 E=     -404.9964049976 steps=  461 RMS= 0.65100E-03 Markov E=    -407.6421147     t=   771924.4
Qu     189674 E=     -404.9964120027 steps=  576 RMS= 0.52092E-03 Markov E=    -407.6421147     t=   771926.5
Qu     189675 E=     -407.6421055037 steps=  372 RMS= 0.96413E-03 Markov E=    -407.6421147     t=   771927.6
Qu     189676 E=     -392.1243615887 steps=  365 RMS= 0.98711E-03 Markov E=    -407.6421055     t=   771928.6
Qu     189677 E=     -405.0967806129 steps=  850 RMS= 0.84849E-03 Markov E=    -407.6421055     t=   771932.2
Qu     189678 E=     -404.9963944164 steps=  421 RMS= 0.91346E-03 Markov E=    -407.6421055     t=   771933.5
Qu     189679 E=     -407.6421196884 steps=  366 RMS= 0.99268E-03 Markov E=    -407.6421055     t=   771934.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189680  did not converge
Qu     189680 E=   943184.9734330394 steps= 5803 RMS= 0.23198E-01 Markov E=    -407.6421197     t=   771966.2
Qu     189681 E=     -388.8161233929 steps=  393 RMS= 0.93888E-03 Markov E=    -407.6421197     t=   771967.3
Qu     189682 E=     -404.9964022985 steps=  376 RMS= 0.91616E-03 Markov E=    -407.6421197     t=   771968.4
WARNING - Quench  189683  did not converge
Qu     189683 E=  1863765.8751546480 steps=10000 RMS=  3.8603     Markov E=    -407.6421197     t=   772022.4
WARNING - Quench  189684  did not converge
Qu     189684 E=  1045299.9024504940 steps=10000 RMS= 0.57448     Markov E=    -407.6421197     t=   772075.0
Qu     189685 E=     -397.5031355845 steps=  431 RMS= 0.72504E-03 Markov E=    -407.6421197     t=   772076.3
Qu     189686 E=     -401.1939090548 steps=  474 RMS= 0.90802E-03 Markov E=    -407.6421197     t=   772077.9
Qu     189687 E=     -404.9963732537 steps=  485 RMS= 0.99459E-03 Markov E=    -407.6421197     t=   772079.5
Qu     189688 E=     -398.0853242494 steps=  661 RMS= 0.98634E-03 Markov E=    -407.6421197     t=   772082.0
Qu     189689 E=     -407.6421166521 steps=  359 RMS= 0.84722E-03 Markov E=    -407.6421197     t=   772083.0
Qu     189690 E=     -407.6421162827 steps=  371 RMS= 0.69011E-03 Markov E=    -407.6421167     t=   772084.1
WARNING - Quench  189691  did not converge
Qu     189691 E=  1011013.9811253240 steps=10000 RMS=  3.1337     Markov E=    -407.6421163     t=   772138.0
Qu     189692 E=     -402.7561685796 steps=  806 RMS= 0.98279E-03 Markov E=    -407.6421163     t=   772141.3
Qu     189693 E=     -407.6421134329 steps=  386 RMS= 0.82801E-03 Markov E=    -402.7561686     t=   772142.5
Qu     189694 E=     -404.9963931371 steps=  562 RMS= 0.78603E-03 Markov E=    -407.6421134     t=   772144.5
Qu     189695 E=     -402.2187014293 steps=  419 RMS= 0.89520E-03 Markov E=    -407.6421134     t=   772145.8
Qu     189696 E=     -404.9963627416 steps=  711 RMS= 0.80505E-03 Markov E=    -407.6421134     t=   772148.6
Qu     189697 E=     -404.9963979718 steps=  396 RMS= 0.95082E-03 Markov E=    -407.6421134     t=   772149.7
Qu     189698 E=     -407.6421066054 steps=  333 RMS= 0.84381E-03 Markov E=    -407.6421134     t=   772150.7
Qu     189699 E=     -407.6421188690 steps=  318 RMS= 0.88652E-03 Markov E=    -407.6421066     t=   772151.5
Qu     189700 E=     -404.9963634688 steps=  395 RMS= 0.74282E-03 Markov E=    -407.6421189     t=   772152.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189701  did not converge
Qu     189701 E=   426669.6526303101 steps= 9442 RMS= 0.43180E-02 Markov E=    -407.6421189     t=   772204.1
Qu     189702 E=     -404.9963273775 steps=  375 RMS= 0.89991E-03 Markov E=    -407.6421189     t=   772205.2
Qu     189703 E=     -404.9963547676 steps=  493 RMS= 0.99440E-03 Markov E=    -407.6421189     t=   772206.9
WARNING - Quench  189704  did not converge
Qu     189704 E=   912824.4057818131 steps=10000 RMS= 0.96496     Markov E=    -407.6421189     t=   772264.2
Qu     189705 E=     -397.5055007299 steps=  898 RMS= 0.99558E-03 Markov E=    -407.6421189     t=   772267.9
Qu     189706 E=     -397.3039230856 steps=  684 RMS= 0.87746E-03 Markov E=    -407.6421189     t=   772270.6
Qu     189707 E=     -405.5493789082 steps=  758 RMS= 0.88878E-03 Markov E=    -407.6421189     t=   772273.7
Qu     189708 E=     -404.9963869268 steps=  399 RMS= 0.98705E-03 Markov E=    -407.6421189     t=   772275.0
Qu     189709 E=     -407.6421198406 steps=  450 RMS= 0.93181E-03 Markov E=    -407.6421189     t=   772276.4
Qu     189710 E=     -404.9963731566 steps=  406 RMS= 0.99039E-03 Markov E=    -407.6421198     t=   772277.6
Qu     189711 E=     -404.9963669317 steps=  657 RMS= 0.93108E-03 Markov E=    -407.6421198     t=   772280.2
Qu     189712 E=     -402.8018586543 steps=  376 RMS= 0.94667E-03 Markov E=    -407.6421198     t=   772281.2
Qu     189713 E=     -407.6421185725 steps=  449 RMS= 0.70389E-03 Markov E=    -407.6421198     t=   772282.7
Qu     189714 E=     -402.5030445325 steps=  739 RMS= 0.96700E-03 Markov E=    -407.6421186     t=   772285.7
Qu     189715 E=     -404.9964567243 steps=  792 RMS= 0.99106E-03 Markov E=    -407.6421186     t=   772289.0
Qu     189716 E=     -404.9963845149 steps=  457 RMS= 0.95147E-03 Markov E=    -407.6421186     t=   772290.4
Qu     189717 E=     -397.7613589177 steps=  430 RMS= 0.97536E-03 Markov E=    -407.6421186     t=   772291.8
Qu     189718 E=     -407.6421099503 steps=  319 RMS= 0.83339E-03 Markov E=    -407.6421186     t=   772292.6
Qu     189719 E=     -389.5255473469 steps=  769 RMS= 0.74224E-03 Markov E=    -407.6421100     t=   772295.8
Qu     189720 E=     -404.9963983765 steps=  582 RMS= 0.98221E-03 Markov E=    -407.6421100     t=   772297.9
Qu     189721 E=     -402.7065260101 steps=  463 RMS= 0.80528E-03 Markov E=    -404.9963984     t=   772299.5
Qu     189722 E=     -407.6430632371 steps=  434 RMS= 0.91027E-03 Markov E=    -404.9963984     t=   772300.8
Qu     189723 E=     -407.6420880210 steps=  285 RMS= 0.89154E-03 Markov E=    -407.6430632     t=   772301.6
Qu     189724 E=     -386.2150945156 steps=  523 RMS= 0.85314E-03 Markov E=    -407.6420880     t=   772303.4
Qu     189725 E=     -397.3458917585 steps=  626 RMS= 0.97425E-03 Markov E=    -407.6420880     t=   772305.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189726  did not converge
Qu     189726 E=   407368.9685617231 steps= 7775 RMS= 0.11581E-01 Markov E=    -407.6420880     t=   772348.9
Qu     189727 E=     -398.4443469397 steps=  434 RMS= 0.89304E-03 Markov E=    -407.6420880     t=   772350.3
Qu     189728 E=     -404.9963937937 steps=  445 RMS= 0.79167E-03 Markov E=    -407.6420880     t=   772351.8
Qu     189729 E=     -404.9963846314 steps=  460 RMS= 0.93099E-03 Markov E=    -404.9963938     t=   772353.3
Qu     189730 E=     -404.9964076512 steps=  371 RMS= 0.64498E-03 Markov E=    -404.9963846     t=   772354.4
Qu     189731 E=     -407.6420886211 steps=  331 RMS= 0.86240E-03 Markov E=    -404.9964077     t=   772355.3
Qu     189732 E=     -401.9181140001 steps=  581 RMS= 0.99906E-03 Markov E=    -407.6420886     t=   772357.5
Qu     189733 E=     -404.9963922104 steps=  510 RMS= 0.86262E-03 Markov E=    -407.6420886     t=   772359.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189734  did not converge
Qu     189734 E=   942175.7946245075 steps= 7292 RMS= 0.47187E-01 Markov E=    -407.6420886     t=   772400.9
Qu     189735 E=     3309.6550761857 steps=  740 RMS= 0.91567E-03 Markov E=    -407.6420886     t=   772404.0
Qu     189736 E=     -407.6421304227 steps=  613 RMS= 0.69136E-03 Markov E=    -407.6420886     t=   772406.4
Qu     189737 E=     -402.7555303283 steps=  756 RMS= 0.88972E-03 Markov E=    -407.6421304     t=   772409.5
Qu     189738 E=     -397.0112354772 steps=  513 RMS= 0.84165E-03 Markov E=    -407.6421304     t=   772411.3
Qu     189739 E=     -401.7014538899 steps=  706 RMS= 0.70856E-03 Markov E=    -407.6421304     t=   772414.0
Qu     189740 E=     -399.1301394273 steps=  394 RMS= 0.90306E-03 Markov E=    -401.7014539     t=   772415.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189741  did not converge
Qu     189741 E=   606678.5584269968 steps= 9606 RMS= 0.14633E-01 Markov E=    -401.7014539     t=   772469.0
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     189742 E=     -398.2631527159 steps=  389 RMS= 0.97708E-03 Markov E=    -401.7014539     t=   772470.1
Qu     189743 E=     -384.2773017461 steps=  731 RMS= 0.83284E-03 Markov E=    -401.7014539     t=   772473.0
Qu     189744 E=     -401.7012585739 steps=  804 RMS= 0.92353E-03 Markov E=    -401.7014539     t=   772476.4
Qu     189745 E=     -401.7012781067 steps=  622 RMS= 0.97548E-03 Markov E=    -401.7012586     t=   772478.8
Qu     189746 E=     -402.2178647329 steps=  631 RMS= 0.71954E-03 Markov E=    -401.7012781     t=   772481.2
Qu     189747 E=     -401.7012912332 steps=  521 RMS= 0.92640E-03 Markov E=    -402.2178647     t=   772483.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189748  did not converge
Qu     189748 E=   969200.7238856162 steps= 5339 RMS= 0.11804E-01 Markov E=    -402.2178647     t=   772512.6
Qu     189749 E=     -401.6494810636 steps=  628 RMS= 0.74876E-03 Markov E=    -402.2178647     t=   772515.1
Qu     189750 E=     -395.5688872876 steps=  894 RMS= 0.83448E-03 Markov E=    -401.6494811     t=   772519.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189751  did not converge
Qu     189751 E=   969202.7959327560 steps= 4890 RMS= 0.38994E-01 Markov E=    -401.6494811     t=   772546.4
Qu     189752 E=     -401.6499494892 steps=  912 RMS= 0.76468E-03 Markov E=    -401.6494811     t=   772550.5
Qu     189753 E=     -403.9086038086 steps=  661 RMS= 0.73358E-03 Markov E=    -401.6499495     t=   772553.1
Qu     189754 E=     -401.8451334957 steps=  457 RMS= 0.80869E-03 Markov E=    -403.9086038     t=   772554.6
Qu     189755 E=     -403.9086262888 steps=  360 RMS= 0.95267E-03 Markov E=    -403.9086038     t=   772555.6
Qu     189756 E=     -403.6365417171 steps=  366 RMS= 0.68304E-03 Markov E=    -403.9086263     t=   772556.6
Qu     189757 E=     -405.7501984785 steps=  400 RMS= 0.96487E-03 Markov E=    -403.6365417     t=   772557.9
Qu     189758 E=     -401.7554740638 steps=  729 RMS= 0.83469E-03 Markov E=    -405.7501985     t=   772560.8
Qu     189759 E=     -398.2473811477 steps=  403 RMS= 0.98050E-03 Markov E=    -401.7554741     t=   772562.1
Qu     189760 E=     -395.8888738020 steps=  641 RMS= 0.82141E-03 Markov E=    -401.7554741     t=   772564.5
Qu     189761 E=     -405.6084924400 steps=  588 RMS= 0.74475E-03 Markov E=    -401.7554741     t=   772566.8
Qu     189762 E=     -405.6084967820 steps=  956 RMS= 0.92294E-03 Markov E=    -405.6084924     t=   772571.2
Qu     189763 E=     -381.6207034859 steps=  520 RMS= 0.77767E-03 Markov E=    -405.6084968     t=   772573.0
Qu     189764 E=     -401.8314345754 steps=  430 RMS= 0.74338E-03 Markov E=    -405.6084968     t=   772574.4
Qu     189765 E=     -402.3967639284 steps=  544 RMS= 0.78289E-03 Markov E=    -401.8314346     t=   772576.5
Qu     189766 E=     -402.3967809275 steps=  453 RMS= 0.91792E-03 Markov E=    -402.3967639     t=   772578.0
Qu     189767 E=     -405.3156609351 steps=  467 RMS= 0.97126E-03 Markov E=    -402.3967809     t=   772579.6
Qu     189768 E=     -392.6537051346 steps=  768 RMS= 0.57273E-03 Markov E=    -405.3156609     t=   772582.8
Qu     189769 E=     -401.8343090933 steps=  688 RMS= 0.79183E-03 Markov E=    -405.3156609     t=   772585.6
Qu     189770 E=     -403.0543964807 steps=  752 RMS= 0.99106E-03 Markov E=    -405.3156609     t=   772588.7
Qu     189771 E=     -405.2737203198 steps=  403 RMS= 0.92285E-03 Markov E=    -405.3156609     t=   772590.0
Qu     189772 E=     -405.2737226884 steps=  360 RMS= 0.84033E-03 Markov E=    -405.2737203     t=   772591.1
Qu     189773 E=     -402.9123415030 steps=  321 RMS= 0.86155E-03 Markov E=    -405.2737227     t=   772591.9
Qu     189774 E=     -392.8340997689 steps=  569 RMS= 0.97169E-03 Markov E=    -402.9123415     t=   772594.1
Qu     189775 E=     -404.9945940376 steps=  362 RMS= 0.89186E-03 Markov E=    -402.9123415     t=   772595.1
Qu     189776 E=     -406.8123736203 steps=  477 RMS= 0.95463E-03 Markov E=    -404.9945940     t=   772596.8
Qu     189777 E=     -400.4613877867 steps=  575 RMS= 0.92520E-03 Markov E=    -406.8123736     t=   772598.9
Qu     189778 E=     -406.8123770025 steps=  362 RMS= 0.80621E-03 Markov E=    -406.8123736     t=   772600.0
Qu     189779 E=     -396.6827083370 steps=  538 RMS= 0.87843E-03 Markov E=    -406.8123770     t=   772601.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189780  did not converge
Qu     189780 E=   912829.2508106733 steps= 7421 RMS= 0.15188E-01 Markov E=    -406.8123770     t=   772644.0
Qu     189781 E=     -394.6835546218 steps=  558 RMS= 0.98141E-03 Markov E=    -406.8123770     t=   772646.0
Qu     189782 E=     -406.8123738786 steps=  416 RMS= 0.96318E-03 Markov E=    -406.8123770     t=   772647.3
Qu     189783 E=     -406.8123540769 steps=  308 RMS= 0.94962E-03 Markov E=    -406.8123739     t=   772648.1
Qu     189784 E=     -406.8123744655 steps=  423 RMS= 0.89367E-03 Markov E=    -406.8123541     t=   772649.4
Qu     189785 E=     -398.5218251037 steps=  411 RMS= 0.77408E-03 Markov E=    -406.8123745     t=   772650.8
Qu     189786 E=     -406.8123559945 steps=  751 RMS= 0.92114E-03 Markov E=    -406.8123745     t=   772654.0
Qu     189787 E=     -400.9727401764 steps=  580 RMS= 0.75029E-03 Markov E=    -406.8123560     t=   772656.1
Qu     189788 E=     -406.8123744447 steps=  333 RMS= 0.93722E-03 Markov E=    -406.8123560     t=   772657.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189789  did not converge
Qu     189789 E=     -382.1348012351 steps=  987 RMS= 0.87372E-02 Markov E=    -406.8123744     t=   772661.4
Qu     189790 E=     -406.8123693949 steps=  559 RMS= 0.92932E-03 Markov E=    -406.8123744     t=   772663.5
Qu     189791 E=     -394.6836330553 steps=  591 RMS= 0.99618E-03 Markov E=    -406.8123694     t=   772665.8
Qu     189792 E=     -406.8123767163 steps=  386 RMS= 0.98919E-03 Markov E=    -406.8123694     t=   772666.9
Qu     189793 E=     -406.8123792253 steps=  370 RMS= 0.94371E-03 Markov E=    -406.8123767     t=   772668.0
Qu     189794 E=     -394.6836404406 steps=  600 RMS= 0.93908E-03 Markov E=    -406.8123792     t=   772670.3
Qu     189795 E=     -394.8153609118 steps=  422 RMS= 0.82936E-03 Markov E=    -406.8123792     t=   772671.7
Qu     189796 E=     -394.6835059060 steps=  538 RMS= 0.71993E-03 Markov E=    -406.8123792     t=   772673.6
Qu     189797 E=     -405.0973786427 steps=  473 RMS= 0.94735E-03 Markov E=    -406.8123792     t=   772675.2
Qu     189798 E=     -393.8570204630 steps=  718 RMS= 0.94489E-03 Markov E=    -406.8123792     t=   772678.3
Qu     189799 E=     -396.6825941368 steps=  536 RMS= 0.98899E-03 Markov E=    -406.8123792     t=   772680.2
Qu     189800 E=     -406.8123955394 steps=  814 RMS= 0.62321E-03 Markov E=    -406.8123792     t=   772683.8
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     189801 E=     -406.3738802386 steps=  597 RMS= 0.93218E-03 Markov E=    -406.8123955     t=   772686.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189802  did not converge
Qu     189802 E=   971340.7849928440 steps= 4936 RMS= 0.22979E-01 Markov E=    -406.3738802     t=   772713.5
Qu     189803 E=     -391.9690649799 steps=  513 RMS= 0.81102E-03 Markov E=    -406.3738802     t=   772715.3
Qu     189804 E=     -398.8690405964 steps=  495 RMS= 0.99222E-03 Markov E=    -406.3738802     t=   772717.0
Qu     189805 E=     -389.2790855582 steps=  675 RMS= 0.69773E-03 Markov E=    -406.3738802     t=   772719.6
Qu     189806 E=     -401.4108149987 steps=  449 RMS= 0.94517E-03 Markov E=    -406.3738802     t=   772721.1
Qu     189807 E=     -402.8842647015 steps=  824 RMS= 0.76461E-03 Markov E=    -406.3738802     t=   772724.7
Qu     189808 E=     -407.6233401500 steps=  669 RMS= 0.86049E-03 Markov E=    -406.3738802     t=   772727.4
Qu     189809 E=     -392.9898347157 steps=  633 RMS= 0.95947E-03 Markov E=    -407.6233402     t=   772729.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189810  did not converge
Qu     189810 E=   407367.6511805744 steps= 5797 RMS= 0.11125E-01 Markov E=    -407.6233402     t=   772763.7
Qu     189811 E=     -397.1454191817 steps=  666 RMS= 0.58518E-03 Markov E=    -407.6233402     t=   772766.4
Qu     189812 E=     -402.8837432859 steps=  795 RMS= 0.81900E-03 Markov E=    -407.6233402     t=   772769.8
Qu     189813 E=     -402.8837447072 steps=  845 RMS= 0.85006E-03 Markov E=    -407.6233402     t=   772773.6
Qu     189814 E=     -407.6233341505 steps=  687 RMS= 0.88376E-03 Markov E=    -407.6233402     t=   772776.4
Qu     189815 E=     -406.3631978360 steps=  673 RMS= 0.81606E-03 Markov E=    -407.6233342     t=   772779.0
Qu     189816 E=     -407.3140574971 steps=  478 RMS= 0.99672E-03 Markov E=    -406.3631978     t=   772780.6
Qu     189817 E=     -401.8063354253 steps=  721 RMS= 0.84382E-03 Markov E=    -407.3140575     t=   772783.6
Qu     189818 E=     2758.4145148136 steps=  454 RMS= 0.69726E-03 Markov E=    -407.3140575     t=   772785.1
Qu     189819 E=     -398.2350317052 steps=  395 RMS= 0.99691E-03 Markov E=    -407.3140575     t=   772786.2
Qu     189820 E=     -407.4091344188 steps=  958 RMS= 0.77156E-03 Markov E=    -407.3140575     t=   772790.7
Qu     189821 E=     -407.3785301309 steps=  397 RMS= 0.95283E-03 Markov E=    -407.4091344     t=   772791.9
Qu     189822 E=     -401.8063149826 steps=  386 RMS= 0.94100E-03 Markov E=    -407.3785301     t=   772793.0
Qu     189823 E=     -404.0968062144 steps=  777 RMS= 0.93733E-03 Markov E=    -407.3785301     t=   772796.4
Qu     189824 E=     -404.0968421612 steps=  752 RMS= 0.57711E-03 Markov E=    -407.3785301     t=   772799.6
Qu     189825 E=     -407.3785135429 steps=  330 RMS= 0.92191E-03 Markov E=    -407.3785301     t=   772800.5
Qu     189826 E=     -404.1136979867 steps=  619 RMS= 0.93734E-03 Markov E=    -407.3785135     t=   772803.0
Qu     189827 E=     -394.8263819608 steps=  659 RMS= 0.74853E-03 Markov E=    -407.3785135     t=   772805.6
Qu     189828 E=     -407.3628659498 steps=  753 RMS= 0.86356E-03 Markov E=    -407.3785135     t=   772808.8
Qu     189829 E=     -395.8314137923 steps=  447 RMS= 0.67356E-03 Markov E=    -407.3628659     t=   772810.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189830  did not converge
Qu     189830 E=  1011015.9053801200 steps= 5622 RMS= 0.84740E-01 Markov E=    -407.3628659     t=   772842.5
Qu     189831 E=     -406.9975704036 steps=  420 RMS= 0.98283E-03 Markov E=    -407.3628659     t=   772843.9
Qu     189832 E=     -407.3785246023 steps=  502 RMS= 0.95413E-03 Markov E=    -406.9975704     t=   772845.6
Qu     189833 E=     -404.4380219490 steps=  597 RMS= 0.97836E-03 Markov E=    -407.3785246     t=   772847.9
Qu     189834 E=     -401.8700530382 steps=  753 RMS= 0.96653E-03 Markov E=    -407.3785246     t=   772851.1
Qu     189835 E=     -405.2283935705 steps=  432 RMS= 0.78963E-03 Markov E=    -401.8700530     t=   772852.4
Qu     189836 E=     -395.4724768724 steps=  567 RMS= 0.86358E-03 Markov E=    -405.2283936     t=   772854.5
Qu     189837 E=     -401.8700484011 steps=  564 RMS= 0.99855E-03 Markov E=    -405.2283936     t=   772856.6
Qu     189838 E=     -396.0910203186 steps=  680 RMS= 0.89431E-03 Markov E=    -405.2283936     t=   772859.3
Qu     189839 E=     -388.3150699623 steps=  513 RMS= 0.87134E-03 Markov E=    -405.2283936     t=   772861.0
Qu     189840 E=     -401.8700500381 steps=  495 RMS= 0.87441E-03 Markov E=    -405.2283936     t=   772862.7
Qu     189841 E=     -407.3140649473 steps=  479 RMS= 0.83909E-03 Markov E=    -405.2283936     t=   772864.3
Qu     189842 E=     -403.5428751106 steps=  410 RMS= 0.93505E-03 Markov E=    -407.3140649     t=   772865.6
Qu     189843 E=     -401.2915249293 steps=  406 RMS= 0.98632E-03 Markov E=    -407.3140649     t=   772866.8
Qu     189844 E=     -388.3745279125 steps=  530 RMS= 0.97218E-03 Markov E=    -407.3140649     t=   772868.7
Qu     189845 E=     -407.3140426826 steps=  285 RMS= 0.88805E-03 Markov E=    -407.3140649     t=   772869.4
Qu     189846 E=   147520.3139356777 steps= 4140 RMS= 0.80571E-03 Markov E=    -407.3140427     t=   772891.6
Qu     189847 E=     -397.0222302587 steps=  712 RMS= 0.92259E-03 Markov E=    -407.3140427     t=   772894.4
Qu     189848 E=     -388.2652336452 steps=  499 RMS= 0.98518E-03 Markov E=    -407.3140427     t=   772896.1
Qu     189849 E=     -403.5428902735 steps=  735 RMS= 0.95403E-03 Markov E=    -407.3140427     t=   772899.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189850  did not converge
Qu     189850 E=  1488111.1577515920 steps= 7038 RMS= 0.11900E-01 Markov E=    -407.3140427     t=   772938.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     189851 E=     -404.8447757250 steps=  476 RMS= 0.77935E-03 Markov E=    -407.3140427     t=   772940.4
Qu     189852 E=     -401.8059529214 steps=  401 RMS= 0.84326E-03 Markov E=    -407.3140427     t=   772941.7
Qu     189853 E=     -384.0458834874 steps=  649 RMS= 0.83197E-03 Markov E=    -407.3140427     t=   772944.2
Qu     189854 E=     -404.0968451574 steps=  492 RMS= 0.98279E-03 Markov E=    -407.3140427     t=   772945.9
Qu     189855 E=     -399.9258448209 steps=  778 RMS= 0.77023E-03 Markov E=    -407.3140427     t=   772949.2
Qu     189856 E=     -400.0215915051 steps=  523 RMS= 0.71372E-03 Markov E=    -407.3140427     t=   772951.0
WARNING - Quench  189857  did not converge
Qu     189857 E=  1442204.9955864180 steps=10000 RMS=  3.3420     Markov E=    -407.3140427     t=   773008.8
Qu     189858 E=     -391.7932463329 steps=  784 RMS= 0.95322E-03 Markov E=    -407.3140427     t=   773012.1
Qu     189859 E=     -403.5428851367 steps=  434 RMS= 0.84241E-03 Markov E=    -407.3140427     t=   773013.6
Qu     189860 E=     -399.0038318465 steps=  947 RMS= 0.80650E-03 Markov E=    -407.3140427     t=   773017.8
Qu     189861 E=     -399.9257446501 steps=  689 RMS= 0.85007E-03 Markov E=    -407.3140427     t=   773020.6
Qu     189862 E=     -407.3140642753 steps=  345 RMS= 0.95926E-03 Markov E=    -407.3140427     t=   773021.5
Qu     189863 E=     -403.5429110529 steps=  420 RMS= 0.99684E-03 Markov E=    -407.3140643     t=   773022.8
Qu     189864 E=     -401.8063454727 steps=  481 RMS= 0.97017E-03 Markov E=    -407.3140643     t=   773024.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189865  did not converge
Qu     189865 E=   552312.6581602339 steps= 9113 RMS= 0.33293E-02 Markov E=    -407.3140643     t=   773076.7
Qu     189866 E=     -403.5428335660 steps=  462 RMS= 0.95138E-03 Markov E=    -407.3140643     t=   773078.2
Qu     189867 E=     -398.9986216306 steps=  779 RMS= 0.87617E-03 Markov E=    -407.3140643     t=   773081.6
Qu     189868 E=     -403.5429002932 steps=  510 RMS= 0.89823E-03 Markov E=    -407.3140643     t=   773083.4
Qu     189869 E=     2113.3948728823 steps=  849 RMS= 0.85024E-03 Markov E=    -407.3140643     t=   773087.1
Qu     189870 E=     -407.3140819112 steps=  422 RMS= 0.86290E-03 Markov E=    -407.3140643     t=   773088.4
Qu     189871 E=     -401.2915168238 steps=  442 RMS= 0.80451E-03 Markov E=    -407.3140819     t=   773089.9
Qu     189872 E=     -394.9885543274 steps=  647 RMS= 0.98441E-03 Markov E=    -401.2915168     t=   773092.5
Qu     189873 E=     -396.6484887381 steps=  764 RMS= 0.91412E-03 Markov E=    -401.2915168     t=   773095.7
Qu     189874 E=     -401.2915263232 steps=  555 RMS= 0.90219E-03 Markov E=    -401.2915168     t=   773097.8
Qu     189875 E=     -389.6379562137 steps=  409 RMS= 0.80279E-03 Markov E=    -401.2915263     t=   773099.1
Qu     189876 E=     -404.8447750902 steps=  311 RMS= 0.96042E-03 Markov E=    -401.2915263     t=   773100.0
Qu     189877 E=     -403.1835328614 steps=  920 RMS= 0.50442E-03 Markov E=    -404.8447751     t=   773104.0
Qu     189878 E=     -381.4758522514 steps=  477 RMS= 0.75832E-03 Markov E=    -404.8447751     t=   773105.6
Qu     189879 E=     -397.8931327073 steps=  671 RMS= 0.66087E-03 Markov E=    -404.8447751     t=   773108.2
Qu     189880 E=     -401.4910999202 steps=  413 RMS= 0.99716E-03 Markov E=    -404.8447751     t=   773109.5
Qu     189881 E=     -395.6913863869 steps=  610 RMS= 0.99400E-03 Markov E=    -404.8447751     t=   773111.9
WARNING - Quench  189882  did not converge
Qu     189882 E=   969214.6785944055 steps=10000 RMS=  1.1915     Markov E=    -404.8447751     t=   773167.6
WARNING - Quench  189883  did not converge
Qu     189883 E=   971345.3001743359 steps=10000 RMS= 0.45359     Markov E=    -404.8447751     t=   773224.8
Qu     189884 E=     2099.3166881625 steps=  520 RMS= 0.80152E-03 Markov E=    -404.8447751     t=   773226.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189885  did not converge
Qu     189885 E=   147530.5250315649 steps= 4664 RMS= 0.20132E-02 Markov E=    -404.8447751     t=   773252.3
Qu     189886 E=     -403.0453733553 steps=  703 RMS= 0.92016E-03 Markov E=    -404.8447751     t=   773255.2
Qu     189887 E=     -381.7027728967 steps=  471 RMS= 0.91175E-03 Markov E=    -404.8447751     t=   773256.8
Qu     189888 E=     -383.7921602049 steps=  693 RMS= 0.92905E-03 Markov E=    -404.8447751     t=   773259.6
Qu     189889 E=     -407.3140602460 steps=  401 RMS= 0.92697E-03 Markov E=    -404.8447751     t=   773260.8
Qu     189890 E=     -386.2953395166 steps=  634 RMS= 0.84782E-03 Markov E=    -407.3140602     t=   773263.3
Qu     189891 E=     -407.3140539867 steps=  287 RMS= 0.99402E-03 Markov E=    -407.3140602     t=   773264.1
Qu     189892 E=     -403.5429139778 steps=  571 RMS= 0.97177E-03 Markov E=    -407.3140540     t=   773266.2
Qu     189893 E=     -407.3140491495 steps=  360 RMS= 0.88035E-03 Markov E=    -407.3140540     t=   773267.3
Qu     189894 E=     -407.3140716586 steps=  340 RMS= 0.92615E-03 Markov E=    -407.3140491     t=   773268.2
Qu     189895 E=     -393.6298940225 steps=  454 RMS= 0.93989E-03 Markov E=    -407.3140717     t=   773269.7
Qu     189896 E=     -403.5428965813 steps=  437 RMS= 0.99219E-03 Markov E=    -407.3140717     t=   773271.1
Qu     189897 E=     -401.8063202705 steps=  475 RMS= 0.98268E-03 Markov E=    -407.3140717     t=   773272.6
Qu     189898 E=     -403.5429979716 steps=  817 RMS= 0.92995E-03 Markov E=    -407.3140717     t=   773276.2
Qu     189899 E=     -407.3140642538 steps=  390 RMS= 0.86549E-03 Markov E=    -407.3140717     t=   773277.4
Qu     189900 E=     -403.5429197129 steps=  753 RMS= 0.74463E-03 Markov E=    -407.3140643     t=   773280.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     189901 E=     -403.5429095947 steps=  564 RMS= 0.91395E-03 Markov E=    -407.3140643     t=   773282.8
Qu     189902 E=     -384.6998099810 steps=  790 RMS= 0.67623E-03 Markov E=    -407.3140643     t=   773286.3
Qu     189903 E=     -399.9892950847 steps=  595 RMS= 0.80933E-03 Markov E=    -407.3140643     t=   773288.6
Qu     189904 E=     -403.5428847299 steps=  640 RMS= 0.96226E-03 Markov E=    -407.3140643     t=   773291.2
Qu     189905 E=     -407.3140579637 steps=  779 RMS= 0.84098E-03 Markov E=    -407.3140643     t=   773294.5
WARNING - Quench  189906  did not converge
Qu     189906 E=   971343.8850575620 steps=10000 RMS=  1.8553     Markov E=    -407.3140580     t=   773351.7
Qu     189907 E=     -407.3140577116 steps=  324 RMS= 0.80349E-03 Markov E=    -407.3140580     t=   773352.6
Qu     189908 E=     -396.6362485646 steps=  429 RMS= 0.84587E-03 Markov E=    -407.3140577     t=   773354.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189909  did not converge
Qu     189909 E=  1063707.6086804980 steps= 8026 RMS= 0.47039E-01 Markov E=    -407.3140577     t=   773400.1
Qu     189910 E=     2089.8944128341 steps=  629 RMS= 0.96127E-03 Markov E=    -407.3140577     t=   773402.6
Qu     189911 E=     -403.5429012125 steps=  428 RMS= 0.91040E-03 Markov E=    -407.3140577     t=   773404.0
Qu     189912 E=     -391.7934883265 steps=  817 RMS= 0.54859E-03 Markov E=    -407.3140577     t=   773407.4
Qu     189913 E=     -403.5429341598 steps=  781 RMS= 0.84265E-03 Markov E=    -407.3140577     t=   773410.8
Qu     189914 E=     -403.5429031779 steps=  510 RMS= 0.91388E-03 Markov E=    -407.3140577     t=   773412.6
Qu     189915 E=     -403.5428948360 steps=  465 RMS= 0.97274E-03 Markov E=    -407.3140577     t=   773414.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189916  did not converge
Qu     189916 E=  1644852.6190973420 steps= 9341 RMS= 0.42450E-01 Markov E=    -407.3140577     t=   773467.4
Qu     189917 E=     -401.2915170972 steps=  453 RMS= 0.84714E-03 Markov E=    -407.3140577     t=   773470.6
Qu     189918 E=     -402.8624408932 steps=  367 RMS= 0.86303E-03 Markov E=    -407.3140577     t=   773471.8
Qu     189919 E=     -407.3140544003 steps=  358 RMS= 0.80103E-03 Markov E=    -407.3140577     t=   773472.8
Qu     189920 E=     -407.3140499082 steps=  348 RMS= 0.91702E-03 Markov E=    -407.3140544     t=   773473.8
Qu     189921 E=     -407.3785133469 steps=  354 RMS= 0.98539E-03 Markov E=    -407.3140499     t=   773474.8
Qu     189922 E=     -406.5058385284 steps=  405 RMS= 0.96760E-03 Markov E=    -407.3785133     t=   773476.1
Qu     189923 E=     -401.7081729803 steps=  572 RMS= 0.85432E-03 Markov E=    -406.5058385     t=   773478.3
Qu     189924 E=     -401.4506963825 steps=  504 RMS= 0.84050E-03 Markov E=    -406.5058385     t=   773480.1
Qu     189925 E=     -399.3316339517 steps=  468 RMS= 0.97500E-03 Markov E=    -406.5058385     t=   773481.6
Qu     189926 E=     -405.0974550850 steps=  358 RMS= 0.98577E-03 Markov E=    -406.5058385     t=   773482.8
Qu     189927 E=     -401.2175899830 steps=  540 RMS= 0.90967E-03 Markov E=    -406.5058385     t=   773488.1
Qu     189928 E=     -397.1672188604 steps=  737 RMS= 0.98569E-03 Markov E=    -406.5058385     t=   773491.3
Qu     189929 E=     -398.1359291895 steps=  654 RMS= 0.70775E-03 Markov E=    -406.5058385     t=   773493.9
Qu     189930 E=     -397.5900794397 steps=  415 RMS= 0.88279E-03 Markov E=    -406.5058385     t=   773495.2
Qu     189931 E=     -398.5916685412 steps=  446 RMS= 0.96333E-03 Markov E=    -406.5058385     t=   773496.7
Qu     189932 E=     -404.9431246573 steps=  552 RMS= 0.78569E-03 Markov E=    -406.5058385     t=   773498.8
Qu     189933 E=     -390.6605939264 steps=  758 RMS= 0.94674E-03 Markov E=    -404.9431247     t=   773506.0
Qu     189934 E=     -404.9431219645 steps=  330 RMS= 0.90682E-03 Markov E=    -404.9431247     t=   773507.0
Qu     189935 E=     -401.3341750264 steps=  663 RMS= 0.99341E-03 Markov E=    -404.9431220     t=   773509.7
Qu     189936 E=     -395.7671373095 steps=  538 RMS= 0.88426E-03 Markov E=    -404.9431220     t=   773511.6
Qu     189937 E=     -392.5605633339 steps=  511 RMS= 0.84642E-03 Markov E=    -404.9431220     t=   773513.3
Qu     189938 E=     -404.9431206637 steps=  318 RMS= 0.66595E-03 Markov E=    -404.9431220     t=   773514.2
Qu     189939 E=     -401.3342248406 steps=  395 RMS= 0.89245E-03 Markov E=    -404.9431207     t=   773515.4
Qu     189940 E=     -404.9431213385 steps=  395 RMS= 0.97394E-03 Markov E=    -404.9431207     t=   773519.5
Qu     189941 E=     -401.2175593610 steps=  442 RMS= 0.95692E-03 Markov E=    -404.9431213     t=   773521.1
Qu     189942 E=     -404.9431137831 steps=  340 RMS= 0.88372E-03 Markov E=    -404.9431213     t=   773522.1
Qu     189943 E=     -401.2175672774 steps=  445 RMS= 0.96340E-03 Markov E=    -404.9431138     t=   773523.5
Qu     189944 E=     -401.2175683087 steps=  311 RMS= 0.96604E-03 Markov E=    -404.9431138     t=   773524.4
Qu     189945 E=     -401.3342330949 steps=  702 RMS= 0.82584E-03 Markov E=    -404.9431138     t=   773527.3
Qu     189946 E=     -404.9431164596 steps=  420 RMS= 0.95763E-03 Markov E=    -404.9431138     t=   773528.6
Qu     189947 E=     -398.9226323779 steps=  495 RMS= 0.97627E-03 Markov E=    -404.9431165     t=   773530.4
Qu     189948 E=     -401.2175447406 steps=  396 RMS= 0.99184E-03 Markov E=    -404.9431165     t=   773534.1
Qu     189949 E=     -400.2451900078 steps=  487 RMS= 0.95719E-03 Markov E=    -404.9431165     t=   773536.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189950  did not converge
Qu     189950 E=   971344.1435831466 steps= 7591 RMS= 0.32786E-01 Markov E=    -404.9431165     t=   773579.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     189951 E=     -391.5653833022 steps=  556 RMS= 0.88925E-03 Markov E=    -404.9431165     t=   773585.5
Qu     189952 E=     -401.2175643491 steps=  340 RMS= 0.95588E-03 Markov E=    -404.9431165     t=   773586.4
Qu     189953 E=     -400.5423563511 steps=  381 RMS= 0.83875E-03 Markov E=    -404.9431165     t=   773587.5
Qu     189954 E=     -404.9431240410 steps=  353 RMS= 0.99256E-03 Markov E=    -404.9431165     t=   773588.5
Qu     189955 E=     -401.3342333984 steps=  640 RMS= 0.87196E-03 Markov E=    -404.9431240     t=   773591.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189956  did not converge
Qu     189956 E=     -390.1569044361 steps=  992 RMS= 0.50854E-02 Markov E=    -404.9431240     t=   773595.6
Qu     189957 E=     -398.9226341533 steps=  505 RMS= 0.84807E-03 Markov E=    -404.9431240     t=   773602.8
Qu     189958 E=     -400.4752067909 steps=  415 RMS= 0.84343E-03 Markov E=    -404.9431240     t=   773604.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189959  did not converge
Qu     189959 E=   426672.3205363987 steps= 9887 RMS= 0.31094E-02 Markov E=    -404.9431240     t=   773659.5
Qu     189960 E=     -394.9668873482 steps=  705 RMS= 0.88329E-03 Markov E=    -404.9431240     t=   773662.4
Qu     189961 E=     -378.4952320437 steps=  716 RMS= 0.67641E-03 Markov E=    -404.9431240     t=   773665.5
Qu     189962 E=     -404.8209576737 steps=  594 RMS= 0.95516E-03 Markov E=    -404.9431240     t=   773667.7
Qu     189963 E=     -407.3785407435 steps=  421 RMS= 0.86585E-03 Markov E=    -404.8209577     t=   773669.1
Qu     189964 E=     -407.3784959212 steps=  341 RMS= 0.94992E-03 Markov E=    -407.3785407     t=   773670.0
Qu     189965 E=     -407.3785369950 steps=  352 RMS= 0.96878E-03 Markov E=    -407.3784959     t=   773671.0
Qu     189966 E=     -401.8063295190 steps=  711 RMS= 0.96613E-03 Markov E=    -407.3785370     t=   773673.9
Qu     189967 E=     -407.3785252002 steps=  299 RMS= 0.89563E-03 Markov E=    -407.3785370     t=   773674.7
Qu     189968 E=     -392.2115096759 steps=  902 RMS= 0.98062E-03 Markov E=    -407.3785252     t=   773678.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  189969  did not converge
Qu     189969 E=   418582.7390403802 steps= 6087 RMS= 0.55292E-02 Markov E=    -407.3785252     t=   773712.9
Qu     189970 E=     -404.0967929678 steps=  439 RMS= 0.91453E-03 Markov E=    -407.3785252     t=   773714.4
Qu     189971 E=     -389.8232235211 steps=  524 RMS= 0.80538E-03 Markov E=    -407.3785252     t=   773716.2
Qu     189972 E=     -400.8138884177 steps=  520 RMS= 0.98382E-03 Markov E=    -407.3785252     t=   773718.0
Qu     189973 E=     -404.0968343587 steps=  688 RMS= 0.64307E-03 Markov E=    -407.3785252     t=   773720.8
Qu     189974 E=     -401.8700456311 steps=  733 RMS= 0.89792E-03 Markov E=    -407.3785252     t=   773723.8
Qu     189975 E=     -404.0967314698 steps=  412 RMS= 0.83837E-03 Markov E=    -407.3785252     t=   773727.7
Qu     189976 E=     -407.3785038609 steps=  371 RMS= 0.88911E-03 Markov E=    -407.3785252     t=   773728.9
Qu     189977 E=     -395.4727757969 steps=  648 RMS= 0.93795E-03 Markov E=    -407.3785039     t=   773731.3
Qu     189978 E=     -404.0967823914 steps=  478 RMS= 0.96755E-03 Markov E=    -407.3785039     t=   773732.9
Qu     189979 E=     -407.3797044956 steps=  380 RMS= 0.91424E-03 Markov E=    -404.0967824     t=   773734.1
Qu     189980 E=     -404.0967980781 steps=  525 RMS= 0.92183E-03 Markov E=    -407.3797045     t=   773735.9
Qu     189981 E=     -385.8729784839 steps=  768 RMS= 0.67524E-03 Markov E=    -404.0967981     t=   773739.0
Qu     189982 E=     -401.8700653199 steps=  621 RMS= 0.65905E-03 Markov E=    -404.0967981     t=   773745.6
Qu     189983 E=     -404.0968157531 steps=  354 RMS= 0.65522E-03 Markov E=    -404.0967981     t=   773746.6
Qu     189984 E=     -404.1133472258 steps=  964 RMS= 0.79585E-03 Markov E=    -404.0968158     t=   773750.8
Qu     189985 E=     -399.9895047896 steps=  515 RMS= 0.98206E-03 Markov E=    -404.1133472     t=   773752.6
Qu     189986 E=     -407.3785381391 steps=  344 RMS= 0.73792E-03 Markov E=    -404.1133472     t=   773753.5
Qu     189987 E=     -404.0968562255 steps=  461 RMS= 0.79508E-03 Markov E=    -407.3785381     t=   773755.0
Qu     189988 E=     -401.1658042295 steps=  755 RMS= 0.52140E-03 Markov E=    -407.3785381     t=   773760.5
Qu     189989 E=     -404.0967557235 steps=  643 RMS= 0.99049E-03 Markov E=    -407.3785381     t=   773763.7
Qu     189990 E=     -398.9226403067 steps=  591 RMS= 0.97004E-03 Markov E=    -407.3785381     t=   773765.9
Qu     189991 E=     -404.0968528517 steps=  344 RMS= 0.77392E-03 Markov E=    -407.3785381     t=   773766.9
Qu     189992 E=     -407.3785363840 steps=  435 RMS= 0.90646E-03 Markov E=    -407.3785381     t=   773768.3
Qu     189993 E=     -404.0968356559 steps=  570 RMS= 0.89645E-03 Markov E=    -407.3785364     t=   773770.4
Qu     189994 E=     -400.5028455169 steps=  595 RMS= 0.87068E-03 Markov E=    -407.3785364     t=   773777.2
Qu     189995 E=     -407.3785299814 steps=  332 RMS= 0.78397E-03 Markov E=    -407.3785364     t=   773778.1
Qu     189996 E=     -404.0973935509 steps=  770 RMS= 0.54956E-03 Markov E=    -407.3785300     t=   773781.3
Qu     189997 E=     -395.4726084168 steps=  723 RMS= 0.68607E-03 Markov E=    -407.3785300     t=   773784.2
Qu     189998 E=     -404.0968377864 steps=  441 RMS= 0.93965E-03 Markov E=    -407.3785300     t=   773785.6
Qu     189999 E=     -404.0968092170 steps=  360 RMS= 0.85134E-03 Markov E=    -404.0968378     t=   773786.6
Qu     190000 E=     -395.3469535784 steps=  455 RMS= 0.93666E-03 Markov E=    -404.0968092     t=   773791.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     190001 E=     -389.7363511590 steps=  595 RMS= 0.97321E-03 Markov E=    -404.0968092     t=   773793.9
Qu     190002 E=     -404.0968459381 steps=  432 RMS= 0.95272E-03 Markov E=    -404.0968092     t=   773795.1
WARNING - Quench  190003  did not converge
Qu     190003 E=   419326.0810046781 steps=10000 RMS= 0.97647     Markov E=    -404.0968459     t=   773838.0
Qu     190004 E=     -407.3785288105 steps=  343 RMS= 0.95347E-03 Markov E=    -404.0968459     t=   773839.0
Qu     190005 E=     -406.9975584366 steps=  361 RMS= 0.92686E-03 Markov E=    -407.3785288     t=   773840.3
Qu     190006 E=     -396.5121496453 steps=  407 RMS= 0.82034E-03 Markov E=    -406.9975584     t=   773841.5
Qu     190007 E=     -401.4934629009 steps=  424 RMS= 0.81154E-03 Markov E=    -406.9975584     t=   773842.9
Qu     190008 E=     -396.0910409886 steps=  441 RMS= 0.88881E-03 Markov E=    -406.9975584     t=   773844.3
Qu     190009 E=     -399.3317775683 steps=  466 RMS= 0.73759E-03 Markov E=    -406.9975584     t=   773845.8
Qu     190010 E=     -401.8700552344 steps=  743 RMS= 0.69953E-03 Markov E=    -406.9975584     t=   773848.9
Qu     190011 E=     -401.8700516099 steps=  613 RMS= 0.95552E-03 Markov E=    -406.9975584     t=   773851.2
Qu     190012 E=     -397.8475903737 steps=  415 RMS= 0.93404E-03 Markov E=    -406.9975584     t=   773855.1
Qu     190013 E=     -397.1906463933 steps=  665 RMS= 0.64737E-03 Markov E=    -406.9975584     t=   773858.6
Qu     190014 E=     -400.1069571449 steps=  633 RMS= 0.97189E-03 Markov E=    -406.9975584     t=   773861.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190015  did not converge
Qu     190015 E=   426675.3690321231 steps= 6459 RMS= 0.57266E-02 Markov E=    -406.9975584     t=   773896.4
Qu     190016 E=     -407.3785271123 steps=  441 RMS= 0.74764E-03 Markov E=    -406.9975584     t=   773897.8
Qu     190017 E=     2774.2078623890 steps=  511 RMS= 0.98911E-03 Markov E=    -407.3785271     t=   773903.2
Qu     190018 E=     -405.2269746984 steps=  500 RMS= 0.80894E-03 Markov E=    -407.3785271     t=   773904.9
Qu     190019 E=     -404.0968350727 steps=  488 RMS= 0.95577E-03 Markov E=    -407.3785271     t=   773906.6
Qu     190020 E=     -404.4725722297 steps=  472 RMS= 0.80667E-03 Markov E=    -407.3785271     t=   773908.1
Qu     190021 E=     -399.1948062187 steps=  404 RMS= 0.85028E-03 Markov E=    -407.3785271     t=   773909.3
Qu     190022 E=     -404.0968455834 steps=  495 RMS= 0.78277E-03 Markov E=    -407.3785271     t=   773911.0
Qu     190023 E=     -407.3785440526 steps=  484 RMS= 0.85316E-03 Markov E=    -407.3785271     t=   773912.7
Qu     190024 E=     -407.3785175253 steps=  338 RMS= 0.93801E-03 Markov E=    -407.3785441     t=   773917.8
Qu     190025 E=     -401.2175524656 steps=  402 RMS= 0.99085E-03 Markov E=    -407.3785175     t=   773919.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190026  did not converge
Qu     190026 E=   912832.4617865303 steps= 5831 RMS= 0.12368     Markov E=    -407.3785175     t=   773952.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190027  did not converge
Qu     190027 E=   426670.1786253377 steps= 6183 RMS= 0.18230E-01 Markov E=    -407.3785175     t=   773985.7
Qu     190028 E=     -394.8896568915 steps=  403 RMS= 0.96390E-03 Markov E=    -407.3785175     t=   773986.9
Qu     190029 E=     -407.3785184052 steps=  301 RMS= 0.97676E-03 Markov E=    -407.3785175     t=   773987.7
Qu     190030 E=     -402.0708856496 steps=  712 RMS= 0.85516E-03 Markov E=    -407.3785184     t=   773990.6
Qu     190031 E=     -399.2165045345 steps=  684 RMS= 0.85255E-03 Markov E=    -407.3785184     t=   773993.3
Qu     190032 E=     -407.3785250382 steps=  381 RMS= 0.93384E-03 Markov E=    -407.3785184     t=   773994.4
Qu     190033 E=     -404.0968448427 steps=  403 RMS= 0.99437E-03 Markov E=    -407.3785250     t=   773995.6
Qu     190034 E=     -407.3785356520 steps=  410 RMS= 0.81356E-03 Markov E=    -407.3785250     t=   773996.9
Qu     190035 E=     -401.7720388462 steps=  566 RMS= 0.88946E-03 Markov E=    -407.3785357     t=   773999.0
Qu     190036 E=     -404.8209619136 steps=  503 RMS= 0.75407E-03 Markov E=    -407.3785357     t=   774000.7
Qu     190037 E=     -401.8063321834 steps=  400 RMS= 0.62247E-03 Markov E=    -407.3785357     t=   774001.9
Qu     190038 E=     -404.0967829927 steps=  388 RMS= 0.95732E-03 Markov E=    -407.3785357     t=   774003.0
Qu     190039 E=     -404.0968238957 steps=  565 RMS= 0.86515E-03 Markov E=    -407.3785357     t=   774005.1
Qu     190040 E=     -392.2114619496 steps=  603 RMS= 0.87460E-03 Markov E=    -404.0968239     t=   774007.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190041  did not converge
Qu     190041 E=   407373.4464534757 steps= 7679 RMS= 0.47280E-02 Markov E=    -404.0968239     t=   774049.2
Qu     190042 E=     -407.3785229729 steps=  339 RMS= 0.97065E-03 Markov E=    -404.0968239     t=   774050.2
Qu     190043 E=     -392.7578580496 steps=  719 RMS= 0.89593E-03 Markov E=    -407.3785230     t=   774053.0
Qu     190044 E=     -407.3785344026 steps=  364 RMS= 0.82087E-03 Markov E=    -407.3785230     t=   774054.1
Qu     190045 E=     -401.4934376706 steps=  372 RMS= 0.87544E-03 Markov E=    -407.3785344     t=   774055.1
Qu     190046 E=     -385.6264689870 steps=  637 RMS= 0.86086E-03 Markov E=    -407.3785344     t=   774057.6
Qu     190047 E=     -398.5675591766 steps=  716 RMS= 0.66436E-03 Markov E=    -407.3785344     t=   774060.5
Qu     190048 E=     -404.0968584751 steps=  602 RMS= 0.80251E-03 Markov E=    -407.3785344     t=   774062.7
Qu     190049 E=     -404.0968493304 steps=  677 RMS= 0.99122E-03 Markov E=    -407.3785344     t=   774065.4
Qu     190050 E=     -407.3785237346 steps=  321 RMS= 0.94292E-03 Markov E=    -407.3785344     t=   774066.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     190051 E=     -404.0968218997 steps=  427 RMS= 0.99927E-03 Markov E=    -407.3785237     t=   774067.6
Qu     190052 E=     -404.0969599107 steps=  501 RMS= 0.87858E-03 Markov E=    -407.3785237     t=   774069.3
Qu     190053 E=     -404.0968342795 steps=  419 RMS= 0.86992E-03 Markov E=    -407.3785237     t=   774070.6
Qu     190054 E=     -400.0215497833 steps=  736 RMS= 0.87653E-03 Markov E=    -407.3785237     t=   774073.5
Qu     190055 E=     -407.3784915249 steps=  341 RMS= 0.96213E-03 Markov E=    -407.3785237     t=   774074.5
Qu     190056 E=     -407.3785314892 steps=  428 RMS= 0.92480E-03 Markov E=    -407.3784915     t=   774075.8
Qu     190057 E=     -407.3785358753 steps=  473 RMS= 0.80972E-03 Markov E=    -407.3785315     t=   774077.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190058  did not converge
Qu     190058 E=  1063707.3596028820 steps= 8430 RMS= 0.75360E-02 Markov E=    -407.3785359     t=   774123.8
Qu     190059 E=     -396.5094432668 steps=  412 RMS= 0.95830E-03 Markov E=    -407.3785359     t=   774125.1
Qu     190060 E=     -389.8232310391 steps=  580 RMS= 0.73113E-03 Markov E=    -407.3785359     t=   774127.2
Qu     190061 E=     -404.0968426780 steps=  436 RMS= 0.97211E-03 Markov E=    -407.3785359     t=   774128.6
Qu     190062 E=     -391.7817736614 steps=  500 RMS= 0.96124E-03 Markov E=    -404.0968427     t=   774130.3
Qu     190063 E=     -407.3785136133 steps=  358 RMS= 0.95421E-03 Markov E=    -404.0968427     t=   774131.3
Qu     190064 E=     -393.4082231681 steps=  484 RMS= 0.84631E-03 Markov E=    -407.3785136     t=   774132.9
Qu     190065 E=     -407.3785283569 steps=  299 RMS= 0.86685E-03 Markov E=    -407.3785136     t=   774133.7
Qu     190066 E=     -400.0215744465 steps=  671 RMS= 0.94615E-03 Markov E=    -407.3785284     t=   774136.3
Qu     190067 E=     -404.0968318040 steps=  449 RMS= 0.79216E-03 Markov E=    -407.3785284     t=   774137.7
Qu     190068 E=     -407.3784977424 steps=  324 RMS= 0.99391E-03 Markov E=    -407.3785284     t=   774138.6
Qu     190069 E=     -387.1137519972 steps=  415 RMS= 0.99594E-03 Markov E=    -407.3784977     t=   774139.9
Qu     190070 E=     -401.3342344137 steps=  464 RMS= 0.77086E-03 Markov E=    -407.3784977     t=   774141.4
Qu     190071 E=     -404.0969192456 steps=  738 RMS= 0.77697E-03 Markov E=    -407.3784977     t=   774144.4
Qu     190072 E=     -408.2253584898 steps=  437 RMS= 0.72427E-03 Markov E=    -407.3784977     t=   774145.8
Qu     190073 E=     -397.8198426129 steps=  703 RMS= 0.65285E-03 Markov E=    -408.2253585     t=   774148.5
Qu     190074 E=     2102.5550032614 steps=  649 RMS= 0.84363E-03 Markov E=    -408.2253585     t=   774151.1
Qu     190075 E=     -393.6814690318 steps=  419 RMS= 0.95536E-03 Markov E=    -408.2253585     t=   774152.4
Qu     190076 E=     -408.2253651133 steps=  394 RMS= 0.99509E-03 Markov E=    -408.2253585     t=   774153.6
Qu     190077 E=     -405.6513836088 steps=  490 RMS= 0.93180E-03 Markov E=    -408.2253651     t=   774155.3
Qu     190078 E=     -408.2253683480 steps=  471 RMS= 0.90451E-03 Markov E=    -408.2253651     t=   774156.9
Qu     190079 E=     -396.4973313317 steps=  407 RMS= 0.93891E-03 Markov E=    -408.2253683     t=   774158.1
Qu     190080 E=     -401.8374589637 steps=  413 RMS= 0.89888E-03 Markov E=    -408.2253683     t=   774159.3
Qu     190081 E=     -395.3976730685 steps=  599 RMS= 0.66456E-03 Markov E=    -408.2253683     t=   774161.5
Qu     190082 E=     -408.0563070013 steps=  598 RMS= 0.71968E-03 Markov E=    -408.2253683     t=   774163.8
Qu     190083 E=     -405.6513780345 steps=  377 RMS= 0.86431E-03 Markov E=    -408.0563070     t=   774164.9
Qu     190084 E=     -402.7358242350 steps=  327 RMS= 0.96252E-03 Markov E=    -408.0563070     t=   774165.8
Qu     190085 E=     -408.0562942728 steps=  314 RMS= 0.90719E-03 Markov E=    -408.0563070     t=   774166.6
Qu     190086 E=     -400.8244285163 steps=  452 RMS= 0.95944E-03 Markov E=    -408.0562943     t=   774168.1
Qu     190087 E=     -408.2253680710 steps=  441 RMS= 0.92518E-03 Markov E=    -408.0562943     t=   774169.5
Qu     190088 E=     -408.2253633887 steps=  339 RMS= 0.95482E-03 Markov E=    -408.2253681     t=   774170.5
Qu     190089 E=     -393.5906819164 steps=  778 RMS= 0.62276E-03 Markov E=    -408.2253634     t=   774173.7
Qu     190090 E=     -400.8828853061 steps=  424 RMS= 0.92607E-03 Markov E=    -408.2253634     t=   774175.0
Qu     190091 E=     -408.2253673173 steps=  386 RMS= 0.87655E-03 Markov E=    -408.2253634     t=   774176.1
Qu     190092 E=     -403.4237448824 steps=  393 RMS= 0.89822E-03 Markov E=    -408.2253673     t=   774177.3
Qu     190093 E=     -394.2183117563 steps=  479 RMS= 0.81675E-03 Markov E=    -408.2253673     t=   774178.9
Qu     190094 E=     -408.2253218407 steps=  330 RMS= 0.96964E-03 Markov E=    -408.2253673     t=   774179.8
Qu     190095 E=     -408.2254276699 steps=  457 RMS= 0.85856E-03 Markov E=    -408.2253218     t=   774181.3
Qu     190096 E=     -408.0562995590 steps=  456 RMS= 0.74165E-03 Markov E=    -408.2254277     t=   774182.8
Qu     190097 E=     -408.2253660818 steps=  446 RMS= 0.99448E-03 Markov E=    -408.0562996     t=   774184.3
Qu     190098 E=     -408.2253702577 steps=  370 RMS= 0.73205E-03 Markov E=    -408.2253661     t=   774185.3
Qu     190099 E=     -400.8244846077 steps=  491 RMS= 0.85460E-03 Markov E=    -408.2253703     t=   774187.0
Qu     190100 E=     -408.2253621596 steps=  364 RMS= 0.93626E-03 Markov E=    -408.2253703     t=   774188.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     190101 E=     -397.8194085938 steps=  699 RMS= 0.94698E-03 Markov E=    -408.2253622     t=   774190.8
Qu     190102 E=     -400.8244889601 steps=  458 RMS= 0.83839E-03 Markov E=    -408.2253622     t=   774192.2
Qu     190103 E=     -408.2253735852 steps=  472 RMS= 0.85732E-03 Markov E=    -408.2253622     t=   774193.8
Qu     190104 E=     -405.6513905401 steps=  373 RMS= 0.84224E-03 Markov E=    -408.2253736     t=   774194.9
Qu     190105 E=     -402.5111230995 steps=  386 RMS= 0.99415E-03 Markov E=    -408.2253736     t=   774196.0
Qu     190106 E=     -408.2253493061 steps=  330 RMS= 0.91012E-03 Markov E=    -408.2253736     t=   774196.9
Qu     190107 E=     -403.1159213876 steps=  413 RMS= 0.93621E-03 Markov E=    -408.2253493     t=   774198.2
Qu     190108 E=     -393.9631659826 steps=  794 RMS= 0.98891E-03 Markov E=    -408.2253493     t=   774201.5
Qu     190109 E=     -394.7927797487 steps=  417 RMS= 0.90747E-03 Markov E=    -408.2253493     t=   774202.8
Qu     190110 E=     -408.2253552012 steps=  455 RMS= 0.99460E-03 Markov E=    -408.2253493     t=   774204.3
Qu     190111 E=     -408.0565296654 steps=  374 RMS= 0.70070E-03 Markov E=    -408.2253552     t=   774205.4
Qu     190112 E=     -398.9230613836 steps=  402 RMS= 0.97420E-03 Markov E=    -408.2253552     t=   774206.5
Qu     190113 E=     -400.8244679560 steps=  487 RMS= 0.99367E-03 Markov E=    -408.2253552     t=   774208.2
Qu     190114 E=     -393.6041293110 steps=  902 RMS= 0.89005E-03 Markov E=    -408.2253552     t=   774212.0
Qu     190115 E=     -407.3785363065 steps=  394 RMS= 0.91450E-03 Markov E=    -408.2253552     t=   774213.1
Qu     190116 E=     -404.0974475856 steps=  721 RMS= 0.79238E-03 Markov E=    -407.3785363     t=   774216.0
Qu     190117 E=     -398.3409531365 steps=  448 RMS= 0.92527E-03 Markov E=    -404.0974476     t=   774217.4
Qu     190118 E=     -407.3785139736 steps=  368 RMS= 0.96107E-03 Markov E=    -404.0974476     t=   774218.5
Qu     190119 E=     -399.9893034831 steps=  473 RMS= 0.72285E-03 Markov E=    -407.3785140     t=   774220.1
Qu     190120 E=     -404.0968588329 steps=  510 RMS= 0.85350E-03 Markov E=    -407.3785140     t=   774221.8
Qu     190121 E=     -404.0968204061 steps=  400 RMS= 0.77960E-03 Markov E=    -407.3785140     t=   774223.1
Qu     190122 E=     -392.1480907547 steps=  540 RMS= 0.81558E-03 Markov E=    -407.3785140     t=   774225.0
Qu     190123 E=     -403.3841758936 steps=  445 RMS= 0.96513E-03 Markov E=    -407.3785140     t=   774226.4
Qu     190124 E=     -407.3785299728 steps=  440 RMS= 0.92829E-03 Markov E=    -407.3785140     t=   774227.8
Qu     190125 E=     -407.3784866914 steps=  285 RMS= 0.92131E-03 Markov E=    -407.3785300     t=   774228.5
Qu     190126 E=     -399.6113255136 steps=  409 RMS= 0.91522E-03 Markov E=    -407.3784867     t=   774229.8
Qu     190127 E=     -400.0215765837 steps=  550 RMS= 0.96640E-03 Markov E=    -407.3784867     t=   774231.8
Qu     190128 E=     -407.3785223138 steps=  419 RMS= 0.81727E-03 Markov E=    -407.3784867     t=   774233.1
Qu     190129 E=     -404.0971293551 steps=  694 RMS= 0.60036E-03 Markov E=    -407.3785223     t=   774235.8
Qu     190130 E=     -397.3261014009 steps=  547 RMS= 0.99231E-03 Markov E=    -407.3785223     t=   774237.7
Qu     190131 E=     -407.3785158703 steps=  286 RMS= 0.90659E-03 Markov E=    -407.3785223     t=   774238.5
Qu     190132 E=     -391.5383052309 steps=  765 RMS= 0.92392E-03 Markov E=    -407.3785159     t=   774241.5
Qu     190133 E=     -401.8700539940 steps=  686 RMS= 0.99547E-03 Markov E=    -407.3785159     t=   774244.3
Qu     190134 E=     -407.3785237247 steps=  318 RMS= 0.67286E-03 Markov E=    -407.3785159     t=   774245.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190135  did not converge
Qu     190135 E=   426677.2596842660 steps= 6169 RMS= 0.18181E-02 Markov E=    -407.3785237     t=   774278.8
Qu     190136 E=     -407.3785269496 steps=  354 RMS= 0.98716E-03 Markov E=    -407.3785237     t=   774279.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190137  did not converge
Qu     190137 E=     -401.8695433730 steps=  994 RMS= 0.71693E-02 Markov E=    -407.3785269     t=   774284.3
Qu     190138 E=     -404.0477603558 steps=  873 RMS= 0.95996E-03 Markov E=    -407.3785269     t=   774288.0
Qu     190139 E=     -391.0595986903 steps=  491 RMS= 0.97658E-03 Markov E=    -407.3785269     t=   774289.6
Qu     190140 E=     -396.5362471207 steps=  644 RMS= 0.89129E-03 Markov E=    -407.3785269     t=   774292.0
Qu     190141 E=     -407.3785147136 steps=  339 RMS= 0.93462E-03 Markov E=    -407.3785269     t=   774292.9
Qu     190142 E=     -400.5028229774 steps=  429 RMS= 0.93384E-03 Markov E=    -407.3785147     t=   774294.3
Qu     190143 E=     -389.9974120666 steps=  533 RMS= 0.82134E-03 Markov E=    -407.3785147     t=   774296.2
Qu     190144 E=     -401.4934611880 steps=  453 RMS= 0.90760E-03 Markov E=    -407.3785147     t=   774297.6
Qu     190145 E=     -404.0968343538 steps=  397 RMS= 0.95604E-03 Markov E=    -407.3785147     t=   774298.8
Qu     190146 E=     -407.3785244083 steps=  407 RMS= 0.98188E-03 Markov E=    -407.3785147     t=   774300.0
Qu     190147 E=     -396.9894683091 steps=  698 RMS= 0.68437E-03 Markov E=    -407.3785244     t=   774302.8
Qu     190148 E=     -407.3785030573 steps=  329 RMS= 0.96372E-03 Markov E=    -407.3785244     t=   774303.7
Qu     190149 E=     -402.6831787996 steps=  436 RMS= 0.97936E-03 Markov E=    -407.3785031     t=   774305.1
Qu     190150 E=     -395.1508135939 steps=  862 RMS= 0.85743E-03 Markov E=    -402.6831788     t=   774308.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     190151 E=     -400.0215036612 steps=  428 RMS= 0.93495E-03 Markov E=    -402.6831788     t=   774310.0
Qu     190152 E=     -395.1507380620 steps=  537 RMS= 0.65642E-03 Markov E=    -402.6831788     t=   774311.9
Qu     190153 E=     -386.4579690974 steps=  526 RMS= 0.97628E-03 Markov E=    -402.6831788     t=   774313.7
Qu     190154 E=     -407.3785204516 steps=  463 RMS= 0.97206E-03 Markov E=    -402.6831788     t=   774315.2
Qu     190155 E=     -400.0215709264 steps=  496 RMS= 0.98573E-03 Markov E=    -407.3785205     t=   774316.9
Qu     190156 E=     -392.6369874832 steps=  688 RMS= 0.72988E-03 Markov E=    -407.3785205     t=   774319.6
Qu     190157 E=     -404.0967979531 steps=  384 RMS= 0.94375E-03 Markov E=    -407.3785205     t=   774320.7
Qu     190158 E=     -407.3785163832 steps=  357 RMS= 0.99645E-03 Markov E=    -407.3785205     t=   774321.7
Qu     190159 E=     -391.0173965734 steps=  986 RMS= 0.93311E-03 Markov E=    -407.3785164     t=   774326.0
Qu     190160 E=     -407.3785350643 steps=  322 RMS= 0.70007E-03 Markov E=    -407.3785164     t=   774326.9
Qu     190161 E=     -391.1380876314 steps=  754 RMS= 0.67254E-03 Markov E=    -407.3785351     t=   774329.9
Qu     190162 E=     -400.0215847541 steps=  498 RMS= 0.68845E-03 Markov E=    -407.3785351     t=   774331.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190163  did not converge
Qu     190163 E=   418581.9084511475 steps= 5344 RMS= 0.11693E-01 Markov E=    -407.3785351     t=   774360.5
Qu     190164 E=     -404.0968372610 steps=  410 RMS= 0.82695E-03 Markov E=    -407.3785351     t=   774361.8
Qu     190165 E=     2115.2069229457 steps=  703 RMS= 0.99290E-03 Markov E=    -407.3785351     t=   774364.5
Qu     190166 E=     -404.0971722197 steps=  887 RMS= 0.62792E-03 Markov E=    -407.3785351     t=   774368.2
Qu     190167 E=     -395.4727713194 steps=  674 RMS= 0.96293E-03 Markov E=    -407.3785351     t=   774370.8
Qu     190168 E=     -407.3784957044 steps=  344 RMS= 0.99019E-03 Markov E=    -407.3785351     t=   774371.8
Qu     190169 E=     -404.0968428984 steps=  524 RMS= 0.98978E-03 Markov E=    -407.3784957     t=   774373.6
Qu     190170 E=     -407.3785240973 steps=  312 RMS= 0.79750E-03 Markov E=    -404.0968429     t=   774374.4
Qu     190171 E=     -406.5058364261 steps=  356 RMS= 0.99816E-03 Markov E=    -407.3785241     t=   774375.5
Qu     190172 E=     -401.8700566899 steps=  526 RMS= 0.82002E-03 Markov E=    -407.3785241     t=   774377.3
Qu     190173 E=     -404.0968576328 steps=  495 RMS= 0.93926E-03 Markov E=    -407.3785241     t=   774379.0
Qu     190174 E=     -400.5423181800 steps=  375 RMS= 0.68430E-03 Markov E=    -407.3785241     t=   774380.1
Qu     190175 E=     -407.3785342842 steps=  336 RMS= 0.78788E-03 Markov E=    -407.3785241     t=   774381.0
Qu     190176 E=     -404.0968323699 steps=  430 RMS= 0.95626E-03 Markov E=    -407.3785343     t=   774382.4
Qu     190177 E=     -407.3785349274 steps=  432 RMS= 0.92725E-03 Markov E=    -407.3785343     t=   774383.7
Qu     190178 E=     -393.0202366637 steps=  699 RMS= 0.92136E-03 Markov E=    -407.3785349     t=   774386.5
Qu     190179 E=     -407.3785304807 steps=  316 RMS= 0.82057E-03 Markov E=    -407.3785349     t=   774387.4
Qu     190180 E=     -400.0215815434 steps=  674 RMS= 0.90565E-03 Markov E=    -407.3785305     t=   774390.0
Qu     190181 E=     -386.4483671382 steps=  509 RMS= 0.96271E-03 Markov E=    -407.3785305     t=   774391.7
Qu     190182 E=     -404.0968542333 steps=  484 RMS= 0.66638E-03 Markov E=    -407.3785305     t=   774393.3
Qu     190183 E=     -404.0968406028 steps=  415 RMS= 0.64433E-03 Markov E=    -407.3785305     t=   774394.6
Qu     190184 E=     -399.9892985774 steps=  426 RMS= 0.75673E-03 Markov E=    -407.3785305     t=   774395.9
Qu     190185 E=     -407.3785327972 steps=  380 RMS= 0.72240E-03 Markov E=    -407.3785305     t=   774397.0
Qu     190186 E=     -392.2115378643 steps=  883 RMS= 0.88813E-03 Markov E=    -407.3785328     t=   774400.8
Qu     190187 E=     -407.3140604454 steps=  380 RMS= 0.88990E-03 Markov E=    -407.3785328     t=   774402.0
Qu     190188 E=     -407.3140456913 steps=  326 RMS= 0.95503E-03 Markov E=    -407.3140604     t=   774402.9
Qu     190189 E=     -403.5428953447 steps=  537 RMS= 0.99256E-03 Markov E=    -407.3140457     t=   774404.8
Qu     190190 E=     -400.4792642923 steps=  460 RMS= 0.87225E-03 Markov E=    -407.3140457     t=   774406.2
Qu     190191 E=     -399.0563715064 steps=  493 RMS= 0.93325E-03 Markov E=    -407.3140457     t=   774407.9
Qu     190192 E=     -403.5428189986 steps=  477 RMS= 0.96327E-03 Markov E=    -407.3140457     t=   774409.5
Qu     190193 E=     -401.3335631850 steps=  436 RMS= 0.99951E-03 Markov E=    -407.3140457     t=   774410.8
Qu     190194 E=     -393.5227053059 steps=  833 RMS= 0.75227E-03 Markov E=    -407.3140457     t=   774414.2
Qu     190195 E=     -392.0526066389 steps=  545 RMS= 0.74718E-03 Markov E=    -407.3140457     t=   774416.2
Qu     190196 E=     -407.3140629934 steps=  295 RMS= 0.99264E-03 Markov E=    -407.3140457     t=   774416.9
Qu     190197 E=     -397.8931024689 steps=  410 RMS= 0.97780E-03 Markov E=    -407.3140630     t=   774418.2
Qu     190198 E=     -403.5428889247 steps=  488 RMS= 0.92917E-03 Markov E=    -407.3140630     t=   774419.8
Qu     190199 E=     -396.6362669839 steps=  456 RMS= 0.91265E-03 Markov E=    -407.3140630     t=   774421.3
Qu     190200 E=     -407.3140570049 steps=  288 RMS= 0.89182E-03 Markov E=    -407.3140630     t=   774422.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     190201 E=     -387.2393384482 steps=  395 RMS= 0.99656E-03 Markov E=    -407.3140570     t=   774423.3
Qu     190202 E=     -398.9986346929 steps=  608 RMS= 0.81016E-03 Markov E=    -407.3140570     t=   774425.6
Qu     190203 E=     -403.5428906028 steps=  401 RMS= 0.99403E-03 Markov E=    -407.3140570     t=   774426.8
Qu     190204 E=     -383.7881974381 steps=  591 RMS= 0.84841E-03 Markov E=    -407.3140570     t=   774428.9
Qu     190205 E=     -407.3140410001 steps=  329 RMS= 0.91373E-03 Markov E=    -407.3140570     t=   774429.8
Qu     190206 E=     -407.3140608223 steps=  395 RMS= 0.90820E-03 Markov E=    -407.3140410     t=   774430.9
Qu     190207 E=     -396.6173165306 steps=  697 RMS= 0.92798E-03 Markov E=    -407.3140608     t=   774433.6
Qu     190208 E=     -407.3140362919 steps=  333 RMS= 0.98506E-03 Markov E=    -407.3140608     t=   774434.6
Qu     190209 E=     -407.3153527546 steps=  427 RMS= 0.89543E-03 Markov E=    -407.3140363     t=   774435.9
Qu     190210 E=     -403.5428800721 steps=  464 RMS= 0.95619E-03 Markov E=    -407.3153528     t=   774437.4
Qu     190211 E=     -398.9986362395 steps=  584 RMS= 0.79939E-03 Markov E=    -407.3153528     t=   774439.5
Qu     190212 E=     -399.9258440245 steps=  803 RMS= 0.83728E-03 Markov E=    -407.3153528     t=   774442.8
Qu     190213 E=     -404.8447750813 steps=  485 RMS= 0.99460E-03 Markov E=    -407.3153528     t=   774444.5
WARNING - Quench  190214  did not converge
Qu     190214 E=   912826.5644831880 steps=10000 RMS=  1.2519     Markov E=    -407.3153528     t=   774499.5
Qu     190215 E=     -404.3701165759 steps=  375 RMS= 0.93805E-03 Markov E=    -407.3153528     t=   774500.6
Qu     190216 E=     -401.8063373122 steps=  613 RMS= 0.99019E-03 Markov E=    -407.3153528     t=   774503.0
Qu     190217 E=     -401.5919855941 steps=  424 RMS= 0.95750E-03 Markov E=    -407.3153528     t=   774504.3
Qu     190218 E=     -401.8059543310 steps=  657 RMS= 0.80192E-03 Markov E=    -407.3153528     t=   774506.8
Qu     190219 E=     -396.6435253521 steps=  414 RMS= 0.91588E-03 Markov E=    -407.3153528     t=   774508.1
Qu     190220 E=     -403.5427872008 steps=  353 RMS= 0.99638E-03 Markov E=    -407.3153528     t=   774509.1
Qu     190221 E=     -403.5429108823 steps=  401 RMS= 0.98446E-03 Markov E=    -407.3153528     t=   774510.3
Qu     190222 E=     -395.2054125848 steps=  415 RMS= 0.99052E-03 Markov E=    -407.3153528     t=   774511.6
Qu     190223 E=     -401.2915210924 steps=  570 RMS= 0.98583E-03 Markov E=    -407.3153528     t=   774513.7
Qu     190224 E=     -407.3140621779 steps=  419 RMS= 0.95979E-03 Markov E=    -407.3153528     t=   774515.0
Qu     190225 E=     -401.8063381143 steps=  429 RMS= 0.93013E-03 Markov E=    -407.3140622     t=   774516.3
Qu     190226 E=     -389.2537943932 steps=  523 RMS= 0.84305E-03 Markov E=    -407.3140622     t=   774518.1
Qu     190227 E=     -387.2962682171 steps= 1054 RMS= 0.89727E-03 Markov E=    -407.3140622     t=   774522.6
Qu     190228 E=     -398.5219822299 steps=  462 RMS= 0.87135E-03 Markov E=    -407.3140622     t=   774524.1
Qu     190229 E=     -403.5428914355 steps=  749 RMS= 0.83173E-03 Markov E=    -407.3140622     t=   774527.1
Qu     190230 E=     -401.8062752999 steps=  404 RMS= 0.98322E-03 Markov E=    -407.3140622     t=   774528.3
Qu     190231 E=     -395.8256376617 steps=  498 RMS= 0.92248E-03 Markov E=    -407.3140622     t=   774530.0
Qu     190232 E=     -391.5654183739 steps=  693 RMS= 0.71799E-03 Markov E=    -407.3140622     t=   774532.7
Qu     190233 E=     -406.8123734119 steps=  358 RMS= 0.92071E-03 Markov E=    -407.3140622     t=   774533.7
Qu     190234 E=     -406.8123779506 steps=  345 RMS= 0.86887E-03 Markov E=    -406.8123734     t=   774534.7
Qu     190235 E=     -401.4107821042 steps=  467 RMS= 0.85609E-03 Markov E=    -406.8123780     t=   774536.2
Qu     190236 E=     -394.0958369505 steps=  647 RMS= 0.99020E-03 Markov E=    -406.8123780     t=   774538.7
Qu     190237 E=     -397.0376854661 steps=  710 RMS= 0.80215E-03 Markov E=    -406.8123780     t=   774541.5
Qu     190238 E=     -406.8123568738 steps=  354 RMS= 0.96580E-03 Markov E=    -406.8123780     t=   774542.6
Qu     190239 E=     -406.8123579075 steps=  296 RMS= 0.88656E-03 Markov E=    -406.8123569     t=   774543.4
Qu     190240 E=     -406.8123657774 steps=  302 RMS= 0.96976E-03 Markov E=    -406.8123579     t=   774544.2
Qu     190241 E=     -385.7389131642 steps=  968 RMS= 0.68592E-03 Markov E=    -406.8123658     t=   774548.4
Qu     190242 E=     -402.7419993597 steps=  443 RMS= 0.96385E-03 Markov E=    -406.8123658     t=   774550.0
Qu     190243 E=     -405.0974001771 steps=  388 RMS= 0.81991E-03 Markov E=    -406.8123658     t=   774551.0
Qu     190244 E=     -398.5219866714 steps=  532 RMS= 0.89812E-03 Markov E=    -405.0974002     t=   774552.7
Qu     190245 E=     -405.0973916941 steps=  312 RMS= 0.96258E-03 Markov E=    -405.0974002     t=   774553.5
Qu     190246 E=     -400.5502702582 steps=  587 RMS= 0.98175E-03 Markov E=    -405.0973917     t=   774555.4
Qu     190247 E=     -405.3219529918 steps=  761 RMS= 0.92023E-03 Markov E=    -405.0973917     t=   774558.0
Qu     190248 E=     -400.8231239187 steps=  475 RMS= 0.87404E-03 Markov E=    -405.3219530     t=   774559.4
Qu     190249 E=     -405.3150732666 steps=  368 RMS= 0.90540E-03 Markov E=    -405.3219530     t=   774560.4
Qu     190250 E=     -405.3150789559 steps=  416 RMS= 0.98571E-03 Markov E=    -405.3150733     t=   774561.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     190251 E=     -398.3333896507 steps=  754 RMS= 0.78183E-03 Markov E=    -405.3150790     t=   774564.1
Qu     190252 E=     -397.1150718755 steps=  448 RMS= 0.83110E-03 Markov E=    -405.3150790     t=   774565.4
Qu     190253 E=     -392.0456216493 steps=  405 RMS= 0.78778E-03 Markov E=    -405.3150790     t=   774566.5
Qu     190254 E=     -399.2612209178 steps=  555 RMS= 0.79964E-03 Markov E=    -405.3150790     t=   774568.2
Qu     190255 E=     -405.3150633933 steps=  369 RMS= 0.93236E-03 Markov E=    -405.3150790     t=   774569.2
Qu     190256 E=     -397.2933600756 steps=  955 RMS= 0.73456E-03 Markov E=    -405.3150634     t=   774572.6
Qu     190257 E=     -399.0157287564 steps=  526 RMS= 0.93506E-03 Markov E=    -405.3150634     t=   774574.2
Qu     190258 E=     -403.0383891723 steps=  799 RMS= 0.81288E-03 Markov E=    -399.0157288     t=   774577.0
Qu     190259 E=     -403.0384144948 steps=  697 RMS= 0.72172E-03 Markov E=    -403.0383892     t=   774579.4
Qu     190260 E=     -403.0384051847 steps=  712 RMS= 0.71938E-03 Markov E=    -403.0384145     t=   774581.8
Qu     190261 E=     -403.0384080010 steps=  358 RMS= 0.90587E-03 Markov E=    -403.0384052     t=   774582.8
Qu     190262 E=     -400.8197477331 steps=  717 RMS= 0.99122E-03 Markov E=    -403.0384080     t=   774585.2
Qu     190263 E=     -400.8069896258 steps=  463 RMS= 0.84304E-03 Markov E=    -400.8197477     t=   774586.6
Qu     190264 E=     -400.8069670738 steps=  284 RMS= 0.95484E-03 Markov E=    -400.8069896     t=   774587.3
Qu     190265 E=     -400.8069825673 steps=  318 RMS= 0.78841E-03 Markov E=    -400.8069671     t=   774588.1
Qu     190266 E=     -399.3933591040 steps=  542 RMS= 0.98976E-03 Markov E=    -400.8069826     t=   774589.8
Qu     190267 E=     -400.8069728114 steps=  400 RMS= 0.94544E-03 Markov E=    -400.8069826     t=   774590.9
Qu     190268 E=     -403.0383999047 steps=  623 RMS= 0.87070E-03 Markov E=    -400.8069728     t=   774593.0
Qu     190269 E=     -396.5583513828 steps=  394 RMS= 0.99236E-03 Markov E=    -403.0383999     t=   774594.1
Qu     190270 E=     -403.0384140207 steps=  720 RMS= 0.84543E-03 Markov E=    -403.0383999     t=   774596.6
Qu     190271 E=     -403.0384159383 steps=  443 RMS= 0.93263E-03 Markov E=    -403.0384140     t=   774597.8
Qu     190272 E=     -403.0419217717 steps=  945 RMS= 0.96210E-03 Markov E=    -403.0384159     t=   774601.3
Qu     190273 E=     -403.0391493155 steps=  820 RMS= 0.81234E-03 Markov E=    -403.0419218     t=   774604.2
Qu     190274 E=     -400.8069900278 steps=  749 RMS= 0.80160E-03 Markov E=    -403.0391493     t=   774606.8
Qu     190275 E=     -403.0383939204 steps=  700 RMS= 0.81918E-03 Markov E=    -400.8069900     t=   774609.2
Qu     190276 E=     -404.8447722999 steps=  385 RMS= 0.99163E-03 Markov E=    -403.0383939     t=   774610.3
Qu     190277 E=     -404.8447491135 steps=  427 RMS= 0.99685E-03 Markov E=    -404.8447723     t=   774611.5
Qu     190278 E=     -397.8931126179 steps=  422 RMS= 0.96650E-03 Markov E=    -404.8447491     t=   774612.7
Qu     190279 E=     -404.8447386093 steps=  336 RMS= 0.65170E-03 Markov E=    -404.8447491     t=   774613.5
Qu     190280 E=     -397.8930338821 steps=  406 RMS= 0.87455E-03 Markov E=    -404.8447386     t=   774614.6
Qu     190281 E=     -397.6771922627 steps= 1197 RMS= 0.88254E-03 Markov E=    -404.8447386     t=   774619.1
Qu     190282 E=     -390.6499511283 steps=  485 RMS= 0.99941E-03 Markov E=    -404.8447386     t=   774620.5
Qu     190283 E=     -401.2915332137 steps=  518 RMS= 0.98956E-03 Markov E=    -404.8447386     t=   774622.1
Qu     190284 E=     -401.2915032072 steps=  479 RMS= 0.87243E-03 Markov E=    -401.2915332     t=   774623.5
Qu     190285 E=     -396.4365476483 steps=  603 RMS= 0.85587E-03 Markov E=    -401.2915032     t=   774625.4
Qu     190286 E=     -401.2914803731 steps=  496 RMS= 0.95995E-03 Markov E=    -401.2915032     t=   774626.9
Qu     190287 E=     -401.2915135248 steps=  314 RMS= 0.98541E-03 Markov E=    -401.2914804     t=   774627.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190288  did not converge
Qu     190288 E=   971348.5856191094 steps= 7451 RMS= 0.16619E-01 Markov E=    -401.2915135     t=   774660.7
Qu     190289 E=     -401.2915262689 steps=  436 RMS= 0.82575E-03 Markov E=    -401.2915135     t=   774662.0
Qu     190290 E=     -403.1588876976 steps=  782 RMS= 0.81158E-03 Markov E=    -401.2915263     t=   774664.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190291  did not converge
Qu     190291 E=   407372.6821822127 steps= 7384 RMS= 0.11419E-01 Markov E=    -403.1588877     t=   774697.9
Qu     190292 E=     -401.2915219991 steps=  499 RMS= 0.98721E-03 Markov E=    -403.1588877     t=   774699.4
Qu     190293 E=     -401.2915144076 steps=  397 RMS= 0.85525E-03 Markov E=    -401.2915220     t=   774700.5
Qu     190294 E=     -401.2915118347 steps=  361 RMS= 0.86648E-03 Markov E=    -401.2915144     t=   774701.4
Qu     190295 E=     -401.2915236053 steps=  478 RMS= 0.81420E-03 Markov E=    -401.2915118     t=   774702.8
Qu     190296 E=     -401.2915021757 steps=  424 RMS= 0.99409E-03 Markov E=    -401.2915236     t=   774704.0
Qu     190297 E=     -372.1959495640 steps=  771 RMS= 0.71115E-03 Markov E=    -401.2915022     t=   774706.7
Qu     190298 E=     -401.2915237570 steps=  469 RMS= 0.80254E-03 Markov E=    -401.2915022     t=   774708.1
Qu     190299 E=     -403.1877352992 steps=  638 RMS= 0.80714E-03 Markov E=    -401.2915238     t=   774710.2
Qu     190300 E=     -392.8648386415 steps=  629 RMS= 0.93867E-03 Markov E=    -403.1877353     t=   774712.3
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     190301 E=     -403.1588777914 steps=  829 RMS= 0.92661E-03 Markov E=    -403.1877353     t=   774715.3
Qu     190302 E=     -405.1938450952 steps=  355 RMS= 0.85824E-03 Markov E=    -403.1588778     t=   774716.2
Qu     190303 E=     -396.9413900346 steps=  848 RMS= 0.88447E-03 Markov E=    -405.1938451     t=   774719.2
Qu     190304 E=     -405.1938381409 steps=  381 RMS= 0.87682E-03 Markov E=    -405.1938451     t=   774720.2
Qu     190305 E=     -388.9924854406 steps=  977 RMS= 0.89309E-03 Markov E=    -405.1938381     t=   774723.8
Qu     190306 E=     -403.1588698877 steps=  469 RMS= 0.79394E-03 Markov E=    -405.1938381     t=   774725.1
Qu     190307 E=     -390.3816903110 steps=  631 RMS= 0.95592E-03 Markov E=    -405.1938381     t=   774727.1
Qu     190308 E=     -399.9769510780 steps=  448 RMS= 0.97410E-03 Markov E=    -405.1938381     t=   774728.4
Qu     190309 E=     -401.2915092334 steps=  582 RMS= 0.96393E-03 Markov E=    -405.1938381     t=   774730.3
Qu     190310 E=     -399.2590814597 steps=  504 RMS= 0.99240E-03 Markov E=    -405.1938381     t=   774731.9
Qu     190311 E=     -396.6217777026 steps=  457 RMS= 0.98300E-03 Markov E=    -399.2590815     t=   774733.2
Qu     190312 E=     -395.5264290250 steps=  430 RMS= 0.74834E-03 Markov E=    -399.2590815     t=   774734.4
Qu     190313 E=     -396.6219309209 steps=  440 RMS= 0.91622E-03 Markov E=    -399.2590815     t=   774735.6
Qu     190314 E=     -403.5021341689 steps=  381 RMS= 0.99616E-03 Markov E=    -399.2590815     t=   774736.7
Qu     190315 E=     -403.5021369814 steps=  433 RMS= 0.82062E-03 Markov E=    -403.5021342     t=   774737.9
Qu     190316 E=     -400.8195234754 steps=  677 RMS= 0.82520E-03 Markov E=    -403.5021370     t=   774740.1
Qu     190317 E=     -403.5021413308 steps=  242 RMS= 0.89141E-03 Markov E=    -403.5021370     t=   774740.7
Qu     190318 E=     -396.4383750670 steps=  509 RMS= 0.94802E-03 Markov E=    -403.5021413     t=   774742.3
Qu     190319 E=     -403.5021408058 steps=  482 RMS= 0.92663E-03 Markov E=    -403.5021413     t=   774743.7
Qu     190320 E=     -403.5021457440 steps=  452 RMS= 0.94829E-03 Markov E=    -403.5021408     t=   774745.0
Qu     190321 E=     -401.4955711332 steps=  382 RMS= 0.91724E-03 Markov E=    -403.5021457     t=   774746.0
Qu     190322 E=     -403.5021501936 steps=  515 RMS= 0.90211E-03 Markov E=    -403.5021457     t=   774747.6
Qu     190323 E=     -403.3469494384 steps=  475 RMS= 0.88965E-03 Markov E=    -403.5021502     t=   774749.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190324  did not converge
Qu     190324 E=  1019781.1435588300 steps= 6923 RMS= 0.39989E-01 Markov E=    -403.3469494     t=   774780.4
Qu     190325 E=     -396.1542646979 steps=  787 RMS= 0.86370E-03 Markov E=    -403.3469494     t=   774783.0
Qu     190326 E=     -403.3469648668 steps=  617 RMS= 0.86004E-03 Markov E=    -403.3469494     t=   774785.2
Qu     190327 E=     -403.5021382540 steps=  621 RMS= 0.80853E-03 Markov E=    -403.3469649     t=   774787.2
Qu     190328 E=     -403.3469739187 steps=  813 RMS= 0.93052E-03 Markov E=    -403.5021383     t=   774790.2
Qu     190329 E=     -403.3469695441 steps=  491 RMS= 0.76900E-03 Markov E=    -403.3469739     t=   774791.6
Qu     190330 E=     3317.0620284446 steps=  819 RMS= 0.91524E-03 Markov E=    -403.3469695     t=   774794.5
Qu     190331 E=     -403.3469445910 steps=  441 RMS= 0.99988E-03 Markov E=    -403.3469695     t=   774795.7
Qu     190332 E=     -393.0726359623 steps=  820 RMS= 0.90810E-03 Markov E=    -403.3469446     t=   774798.6
Qu     190333 E=     -403.3469575572 steps=  384 RMS= 0.86334E-03 Markov E=    -403.3469446     t=   774799.6
Qu     190334 E=     -396.9176100430 steps=  834 RMS= 0.90410E-03 Markov E=    -403.3469576     t=   774802.5
Qu     190335 E=     -394.0409860198 steps=  597 RMS= 0.89766E-03 Markov E=    -403.3469576     t=   774804.4
Qu     190336 E=     -403.5021417333 steps=  533 RMS= 0.95399E-03 Markov E=    -403.3469576     t=   774806.0
Qu     190337 E=     -396.5168657020 steps=  722 RMS= 0.93939E-03 Markov E=    -403.5021417     t=   774808.5
Qu     190338 E=     -397.8753467218 steps=  451 RMS= 0.71969E-03 Markov E=    -403.5021417     t=   774809.8
Qu     190339 E=     3312.1617662191 steps=  704 RMS= 0.90989E-03 Markov E=    -403.5021417     t=   774812.2
Qu     190340 E=     -393.9396120647 steps=  504 RMS= 0.97878E-03 Markov E=    -403.5021417     t=   774813.7
Qu     190341 E=     -396.8598624769 steps=  444 RMS= 0.99380E-03 Markov E=    -403.5021417     t=   774814.9
Qu     190342 E=     -394.9223624470 steps=  503 RMS= 0.83069E-03 Markov E=    -403.5021417     t=   774816.4
Qu     190343 E=     -403.3469565666 steps=  469 RMS= 0.70247E-03 Markov E=    -403.5021417     t=   774817.8
Qu     190344 E=     -391.1517574104 steps=  745 RMS= 0.95704E-03 Markov E=    -403.3469566     t=   774820.4
Qu     190345 E=     -403.4212623014 steps=  641 RMS= 0.60716E-03 Markov E=    -403.3469566     t=   774822.5
Qu     190346 E=     -401.2877835098 steps=  569 RMS= 0.93736E-03 Markov E=    -403.4212623     t=   774824.3
Qu     190347 E=     -403.3124964620 steps=  792 RMS= 0.94813E-03 Markov E=    -403.4212623     t=   774827.0
Qu     190348 E=     -396.5168733976 steps=  818 RMS= 0.67343E-03 Markov E=    -403.3124965     t=   774830.0
Qu     190349 E=     -403.3469524954 steps=  334 RMS= 0.92086E-03 Markov E=    -403.3124965     t=   774830.8
Qu     190350 E=     -403.3476311386 steps=  354 RMS= 0.91350E-03 Markov E=    -403.3469525     t=   774831.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     190351 E=     -401.2877888074 steps=  550 RMS= 0.65882E-03 Markov E=    -403.3476311     t=   774833.5
Qu     190352 E=     -393.7662285541 steps=  879 RMS= 0.70656E-03 Markov E=    -403.3476311     t=   774836.6
Qu     190353 E=     -405.1889326435 steps=  452 RMS= 0.96381E-03 Markov E=    -403.3476311     t=   774837.9
Qu     190354 E=     -399.1429524896 steps=  770 RMS= 0.92209E-03 Markov E=    -405.1889326     t=   774840.6
Qu     190355 E=     -390.2725760602 steps=  746 RMS= 0.99958E-03 Markov E=    -405.1889326     t=   774843.2
Qu     190356 E=     -398.5178166557 steps=  455 RMS= 0.91860E-03 Markov E=    -405.1889326     t=   774844.5
Qu     190357 E=     -387.3881403344 steps=  716 RMS= 0.95606E-03 Markov E=    -405.1889326     t=   774846.9
Qu     190358 E=     -405.4182978241 steps=  539 RMS= 0.92928E-03 Markov E=    -405.1889326     t=   774848.6
Qu     190359 E=     -377.0145822023 steps=  897 RMS= 0.76880E-03 Markov E=    -405.4182978     t=   774851.8
Qu     190360 E=     -403.0612083725 steps=  614 RMS= 0.81215E-03 Markov E=    -405.4182978     t=   774853.8
Qu     190361 E=     -405.4205545705 steps=  487 RMS= 0.88743E-03 Markov E=    -405.4182978     t=   774855.2
Qu     190362 E=     -397.3024165439 steps= 1124 RMS= 0.82568E-03 Markov E=    -405.4205546     t=   774859.5
Qu     190363 E=     -405.4182815462 steps=  337 RMS= 0.95827E-03 Markov E=    -405.4205546     t=   774860.3
Qu     190364 E=     -399.7307082319 steps=  474 RMS= 0.95703E-03 Markov E=    -405.4182815     t=   774861.7
Qu     190365 E=     -405.4183131349 steps=  352 RMS= 0.71171E-03 Markov E=    -405.4182815     t=   774862.7
Qu     190366 E=     -394.4933563148 steps=  649 RMS= 0.94731E-03 Markov E=    -405.4183131     t=   774864.8
Qu     190367 E=     -405.4183083624 steps=  446 RMS= 0.86078E-03 Markov E=    -405.4183131     t=   774866.1
Qu     190368 E=     -396.2566870417 steps=  807 RMS= 0.76425E-03 Markov E=    -405.4183084     t=   774868.8
Qu     190369 E=     -390.6563138142 steps=  579 RMS= 0.81507E-03 Markov E=    -405.4183084     t=   774870.7
Qu     190370 E=     -405.4183111192 steps=  473 RMS= 0.81873E-03 Markov E=    -405.4183084     t=   774872.1
Qu     190371 E=     -392.8994956526 steps=  539 RMS= 0.89344E-03 Markov E=    -405.4183111     t=   774873.8
Qu     190372 E=     -389.4129289387 steps= 1006 RMS= 0.94870E-03 Markov E=    -405.4183111     t=   774877.5
Qu     190373 E=     -405.1889305180 steps=  329 RMS= 0.75495E-03 Markov E=    -405.4183111     t=   774878.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190374  did not converge
Qu     190374 E=   419325.4094208499 steps= 8936 RMS= 0.43870E-02 Markov E=    -405.1889305     t=   774917.1
Qu     190375 E=     -397.8879773432 steps=  494 RMS= 0.70098E-03 Markov E=    -405.1889305     t=   774918.6
Qu     190376 E=     -405.1889255147 steps=  359 RMS= 0.87343E-03 Markov E=    -405.1889305     t=   774919.5
Qu     190377 E=     -397.2997481462 steps=  577 RMS= 0.81118E-03 Markov E=    -405.1889255     t=   774921.3
Qu     190378 E=     -399.7307182368 steps=  704 RMS= 0.80397E-03 Markov E=    -405.1889255     t=   774923.7
Qu     190379 E=     -389.4129474127 steps=  858 RMS= 0.69335E-03 Markov E=    -405.1889255     t=   774926.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190380  did not converge
Qu     190380 E=   912829.8367111665 steps= 7514 RMS= 0.25894E-01 Markov E=    -405.1889255     t=   774961.3
Qu     190381 E=     -405.4183089281 steps=  376 RMS= 0.82164E-03 Markov E=    -405.1889255     t=   774962.3
Qu     190382 E=     -405.1889349955 steps=  467 RMS= 0.93596E-03 Markov E=    -405.4183089     t=   774963.7
Qu     190383 E=     -380.4666633843 steps=  634 RMS= 0.98106E-03 Markov E=    -405.1889350     t=   774965.7
Qu     190384 E=     -403.3639376872 steps=  910 RMS= 0.76720E-03 Markov E=    -405.1889350     t=   774969.0
Qu     190385 E=     -403.3639385588 steps=  719 RMS= 0.92516E-03 Markov E=    -403.3639377     t=   774971.5
Qu     190386 E=     -383.0613548251 steps=  777 RMS= 0.80065E-03 Markov E=    -403.3639386     t=   774974.2
Qu     190387 E=     -403.3639180309 steps=  295 RMS= 0.88424E-03 Markov E=    -403.3639386     t=   774975.0
Qu     190388 E=     -403.3639101035 steps=  316 RMS= 0.95250E-03 Markov E=    -403.3639180     t=   774975.8
Qu     190389 E=     -388.9842699082 steps=  646 RMS= 0.96645E-03 Markov E=    -403.3639101     t=   774977.8
Qu     190390 E=     -399.2206393545 steps=  449 RMS= 0.82774E-03 Markov E=    -403.3639101     t=   774979.1
Qu     190391 E=     -396.4782532153 steps=  580 RMS= 0.94297E-03 Markov E=    -403.3639101     t=   774981.0
Qu     190392 E=     -403.0611855380 steps=  579 RMS= 0.72363E-03 Markov E=    -403.3639101     t=   774982.8
Qu     190393 E=     -403.3639353570 steps=  602 RMS= 0.80442E-03 Markov E=    -403.0611855     t=   774984.8
Qu     190394 E=     -399.1240779548 steps=  741 RMS= 0.91045E-03 Markov E=    -403.3639354     t=   774987.3
Qu     190395 E=     -387.0975085617 steps=  855 RMS= 0.91271E-03 Markov E=    -403.3639354     t=   774990.3
Qu     190396 E=     -399.2210108722 steps=  539 RMS= 0.83492E-03 Markov E=    -403.3639354     t=   774992.0
Qu     190397 E=     -403.3640569261 steps=  700 RMS= 0.93339E-03 Markov E=    -403.3639354     t=   774994.3
Qu     190398 E=     -403.3639402970 steps=  930 RMS= 0.69368E-03 Markov E=    -403.3640569     t=   774997.8
Qu     190399 E=     -400.3331340004 steps=  598 RMS= 0.87611E-03 Markov E=    -403.3639403     t=   774999.7
Qu     190400 E=     -403.3639197102 steps=  543 RMS= 0.96617E-03 Markov E=    -403.3639403     t=   775001.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     190401 E=     -405.4183158819 steps=  479 RMS= 0.98514E-03 Markov E=    -403.3639197     t=   775002.9
Qu     190402 E=     -401.5603546445 steps=  624 RMS= 0.98813E-03 Markov E=    -405.4183159     t=   775004.9
Qu     190403 E=     -396.4782679571 steps=  673 RMS= 0.95822E-03 Markov E=    -405.4183159     t=   775007.2
Qu     190404 E=     -392.8487744028 steps=  545 RMS= 0.95825E-03 Markov E=    -405.4183159     t=   775008.8
Qu     190405 E=     -392.2674278907 steps=  602 RMS= 0.97885E-03 Markov E=    -405.4183159     t=   775010.8
Qu     190406 E=     -405.4205532397 steps=  588 RMS= 0.91409E-03 Markov E=    -405.4183159     t=   775012.7
Qu     190407 E=     -405.4182954426 steps=  410 RMS= 0.87504E-03 Markov E=    -405.4205532     t=   775013.8
Qu     190408 E=     -405.4183216702 steps=  427 RMS= 0.82605E-03 Markov E=    -405.4182954     t=   775015.0
Qu     190409 E=     -405.5194441337 steps=  564 RMS= 0.96929E-03 Markov E=    -405.4183217     t=   775016.8
Qu     190410 E=     -394.4709639966 steps=  667 RMS= 0.97340E-03 Markov E=    -405.5194441     t=   775019.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190411  did not converge
Qu     190411 E=   407373.3972460316 steps= 7709 RMS= 0.34201E-02 Markov E=    -405.5194441     t=   775054.1
Qu     190412 E=     -389.3776358825 steps=  567 RMS= 0.84062E-03 Markov E=    -405.5194441     t=   775055.9
Qu     190413 E=     -399.1429791332 steps=  679 RMS= 0.79310E-03 Markov E=    -405.5194441     t=   775058.1
Qu     190414 E=     -392.6218091048 steps=  927 RMS= 0.84637E-03 Markov E=    -405.5194441     t=   775061.5
Qu     190415 E=     -405.4183060280 steps=  389 RMS= 0.96081E-03 Markov E=    -405.5194441     t=   775062.6
Qu     190416 E=     -405.1905539847 steps=  668 RMS= 0.99240E-03 Markov E=    -405.4183060     t=   775064.8
WARNING - Quench  190417  did not converge
Qu     190417 E=  1644848.0508019080 steps=10000 RMS= 0.41400     Markov E=    -405.1905540     t=   775109.8
Qu     190418 E=     -405.1889307900 steps=  665 RMS= 0.97375E-03 Markov E=    -405.1905540     t=   775112.0
Qu     190419 E=     -405.4901733835 steps=  454 RMS= 0.89694E-03 Markov E=    -405.1889308     t=   775113.4
Qu     190420 E=     -389.4129210838 steps=  874 RMS= 0.76835E-03 Markov E=    -405.4901734     t=   775116.5
Qu     190421 E=     -395.9958050407 steps=  506 RMS= 0.85617E-03 Markov E=    -405.4901734     t=   775118.0
Qu     190422 E=     -405.1938496352 steps=  378 RMS= 0.94734E-03 Markov E=    -405.4901734     t=   775119.0
Qu     190423 E=     -398.5178200028 steps=  497 RMS= 0.82907E-03 Markov E=    -405.4901734     t=   775120.5
Qu     190424 E=     -387.4619292906 steps=  669 RMS= 0.93562E-03 Markov E=    -405.4901734     t=   775122.6
Qu     190425 E=     -382.3240425736 steps=  768 RMS= 0.83813E-03 Markov E=    -405.4901734     t=   775125.2
Qu     190426 E=     -391.5876156114 steps=  624 RMS= 0.90528E-03 Markov E=    -405.4901734     t=   775127.3
Qu     190427 E=     -399.7907095097 steps=  432 RMS= 0.99743E-03 Markov E=    -405.4901734     t=   775128.5
WARNING - Quench  190428  did not converge
Qu     190428 E=  1005843.0100804520 steps=10000 RMS=  5.7389     Markov E=    -399.7907095     t=   775172.3
Qu     190429 E=     2983.2694562897 steps=  637 RMS= 0.82064E-03 Markov E=    -399.7907095     t=   775174.5
Qu     190430 E=     -383.3570729159 steps=  778 RMS= 0.95416E-03 Markov E=    -399.7907095     t=   775177.2
Qu     190431 E=     -384.3259267223 steps=  543 RMS= 0.87679E-03 Markov E=    -399.7907095     t=   775178.8
Qu     190432 E=     -381.9958205867 steps=  512 RMS= 0.89688E-03 Markov E=    -399.7907095     t=   775180.4
Qu     190433 E=     -384.2456430170 steps=  418 RMS= 0.91997E-03 Markov E=    -399.7907095     t=   775181.5
Qu     190434 E=     -399.3679780591 steps=  378 RMS= 0.81003E-03 Markov E=    -399.7907095     t=   775182.6
Qu     190435 E=     -399.3679721347 steps=  377 RMS= 0.99178E-03 Markov E=    -399.3679781     t=   775183.6
Qu     190436 E=     -402.2368129753 steps=  481 RMS= 0.95661E-03 Markov E=    -399.3679721     t=   775185.0
Qu     190437 E=     -399.7906894986 steps=  378 RMS= 0.95784E-03 Markov E=    -402.2368130     t=   775186.0
Qu     190438 E=     -398.3503857539 steps=  796 RMS= 0.67162E-03 Markov E=    -402.2368130     t=   775188.8
Qu     190439 E=     -379.8121976477 steps=  805 RMS= 0.97329E-03 Markov E=    -402.2368130     t=   775191.6
Qu     190440 E=     -381.7046466565 steps=  714 RMS= 0.94659E-03 Markov E=    -402.2368130     t=   775193.9
Qu     190441 E=     -400.4917808759 steps=  705 RMS= 0.71824E-03 Markov E=    -402.2368130     t=   775196.4
Qu     190442 E=     -402.2368035618 steps=  524 RMS= 0.94222E-03 Markov E=    -402.2368130     t=   775198.0
Qu     190443 E=     -387.4278886836 steps=  573 RMS= 0.96163E-03 Markov E=    -402.2368036     t=   775199.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190444  did not converge
Qu     190444 E=  1644857.6338285330 steps= 6915 RMS= 0.13266E-01 Markov E=    -402.2368036     t=   775230.9
Qu     190445 E=     -391.5164139516 steps=  788 RMS= 0.96062E-03 Markov E=    -402.2368036     t=   775233.7
Qu     190446 E=     -396.4260915221 steps=  841 RMS= 0.94287E-03 Markov E=    -402.2368036     t=   775236.7
Qu     190447 E=     -399.1428589722 steps=  629 RMS= 0.94258E-03 Markov E=    -402.2368036     t=   775238.8
Qu     190448 E=     -399.1429784213 steps=  461 RMS= 0.87617E-03 Markov E=    -399.1428590     t=   775240.1
Qu     190449 E=     -398.3504043458 steps=  543 RMS= 0.83164E-03 Markov E=    -399.1429784     t=   775241.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190450  did not converge
Qu     190450 E=  1045298.2989486810 steps= 6533 RMS= 0.26957E-01 Markov E=    -399.1429784     t=   775270.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     190451 E=     -399.7306819369 steps=  505 RMS= 0.88340E-03 Markov E=    -399.1429784     t=   775271.9
Qu     190452 E=     -403.1450434225 steps=  326 RMS= 0.89419E-03 Markov E=    -399.7306819     t=   775272.8
Qu     190453 E=     -386.7904946843 steps=  846 RMS= 0.86874E-03 Markov E=    -403.1450434     t=   775275.8
Qu     190454 E=     -395.5189818981 steps=  830 RMS= 0.57405E-03 Markov E=    -403.1450434     t=   775278.6
Qu     190455 E=     -395.5984045586 steps=  495 RMS= 0.94427E-03 Markov E=    -403.1450434     t=   775280.1
Qu     190456 E=     -401.2358864592 steps=  648 RMS= 0.73845E-03 Markov E=    -403.1450434     t=   775282.2
Qu     190457 E=     -383.8099589298 steps=  634 RMS= 0.77255E-03 Markov E=    -403.1450434     t=   775284.3
Qu     190458 E=     -394.2139364451 steps=  467 RMS= 0.67894E-03 Markov E=    -403.1450434     t=   775285.6
Qu     190459 E=     -403.1450390849 steps=  470 RMS= 0.89784E-03 Markov E=    -403.1450434     t=   775287.0
Qu     190460 E=     -388.7334755913 steps=  635 RMS= 0.96730E-03 Markov E=    -403.1450391     t=   775289.0
Qu     190461 E=     -382.4351123180 steps=  668 RMS= 0.63454E-03 Markov E=    -403.1450391     t=   775291.2
Qu     190462 E=     -403.0680778078 steps=  498 RMS= 0.98949E-03 Markov E=    -403.1450391     t=   775292.7
Qu     190463 E=     -381.6860008960 steps=  679 RMS= 0.87448E-03 Markov E=    -403.0680778     t=   775295.0
Qu     190464 E=     -385.1962425606 steps=  679 RMS= 0.66559E-03 Markov E=    -403.0680778     t=   775297.2
Qu     190465 E=     -394.9382329005 steps=  624 RMS= 0.85456E-03 Markov E=    -403.0680778     t=   775299.2
Qu     190466 E=     -399.5571626011 steps=  379 RMS= 0.98708E-03 Markov E=    -403.0680778     t=   775300.2
Qu     190467 E=     -403.5126380117 steps=  529 RMS= 0.84305E-03 Markov E=    -403.0680778     t=   775301.8
Qu     190468 E=     -403.0524857354 steps=  770 RMS= 0.81181E-03 Markov E=    -403.5126380     t=   775304.5
Qu     190469 E=     -400.2096557026 steps=  698 RMS= 0.57657E-03 Markov E=    -403.0524857     t=   775306.9
Qu     190470 E=     -386.7625630069 steps= 1095 RMS= 0.63461E-03 Markov E=    -403.0524857     t=   775310.9
Qu     190471 E=     -388.0813491261 steps= 1053 RMS= 0.46189E-03 Markov E=    -403.0524857     t=   775314.6
Qu     190472 E=     -403.2351150054 steps=  398 RMS= 0.86594E-03 Markov E=    -403.0524857     t=   775315.7
Qu     190473 E=     -397.7889695414 steps=  760 RMS= 0.70991E-03 Markov E=    -403.2351150     t=   775318.3
Qu     190474 E=     -379.3689507747 steps=  657 RMS= 0.83276E-03 Markov E=    -403.2351150     t=   775320.4
Qu     190475 E=     -395.9233194196 steps=  504 RMS= 0.99249E-03 Markov E=    -403.2351150     t=   775321.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190476  did not converge
Qu     190476 E=   418588.3830917813 steps= 6437 RMS= 0.17360E-01 Markov E=    -403.2351150     t=   775350.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190477  did not converge
Qu     190477 E=   971342.4913133878 steps= 9308 RMS= 0.10331     Markov E=    -403.2351150     t=   775392.7
Qu     190478 E=     -404.0484413386 steps=  469 RMS= 0.77992E-03 Markov E=    -403.2351150     t=   775394.1
Qu     190479 E=     -386.8650131114 steps=  602 RMS= 0.99591E-03 Markov E=    -404.0484413     t=   775396.1
Qu     190480 E=     -403.2767042160 steps=  756 RMS= 0.79824E-03 Markov E=    -404.0484413     t=   775398.7
Qu     190481 E=     -381.2142490364 steps=  927 RMS= 0.66908E-03 Markov E=    -403.2767042     t=   775401.9
Qu     190482 E=     -382.5849843354 steps=  482 RMS= 0.88267E-03 Markov E=    -403.2767042     t=   775403.3
Qu     190483 E=     -403.2351162581 steps=  316 RMS= 0.71001E-03 Markov E=    -403.2767042     t=   775404.2
WARNING - Quench  190484  did not converge
Qu     190484 E=   971346.8114694237 steps=10000 RMS= 0.52215     Markov E=    -403.2351163     t=   775449.4
Qu     190485 E=     2777.6196862517 steps=  778 RMS= 0.94273E-03 Markov E=    -403.2351163     t=   775452.2
Qu     190486 E=     -404.1055174727 steps=  517 RMS= 0.71146E-03 Markov E=    -403.2351163     t=   775453.8
Qu     190487 E=     -404.1055047574 steps=  678 RMS= 0.88473E-03 Markov E=    -404.1055175     t=   775456.1
Qu     190488 E=     -386.3818586564 steps=  586 RMS= 0.96331E-03 Markov E=    -404.1055048     t=   775458.0
Qu     190489 E=     -404.1054932618 steps=  334 RMS= 0.94236E-03 Markov E=    -404.1055048     t=   775458.9
Qu     190490 E=     -398.1335324535 steps=  418 RMS= 0.92208E-03 Markov E=    -404.1054933     t=   775460.0
Qu     190491 E=     -404.1055010748 steps=  357 RMS= 0.95894E-03 Markov E=    -404.1054933     t=   775461.0
Qu     190492 E=     -404.1055116498 steps=  600 RMS= 0.78446E-03 Markov E=    -404.1055011     t=   775462.9
Qu     190493 E=     -379.9886328464 steps=  691 RMS= 0.73800E-03 Markov E=    -404.1055116     t=   775465.3
Qu     190494 E=     -401.8578699589 steps=  715 RMS= 0.95338E-03 Markov E=    -404.1055116     t=   775467.7
Qu     190495 E=     -404.1055108460 steps=  391 RMS= 0.95494E-03 Markov E=    -404.1055116     t=   775468.8
Qu     190496 E=     -388.0044313629 steps=  871 RMS= 0.98310E-03 Markov E=    -404.1055108     t=   775471.9
Qu     190497 E=     -404.1055101930 steps=  501 RMS= 0.89698E-03 Markov E=    -404.1055108     t=   775473.5
Qu     190498 E=     -394.5560657829 steps=  519 RMS= 0.86613E-03 Markov E=    -404.1055102     t=   775475.1
Qu     190499 E=     -392.0027008908 steps=  510 RMS= 0.83118E-03 Markov E=    -404.1055102     t=   775476.6
Qu     190500 E=     -393.4851798605 steps=  779 RMS= 0.49988E-03 Markov E=    -404.1055102     t=   775479.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     190501 E=     -404.1054936030 steps=  383 RMS= 0.88572E-03 Markov E=    -404.1055102     t=   775480.4
Qu     190502 E=     -404.1054924547 steps=  462 RMS= 0.91364E-03 Markov E=    -404.1054936     t=   775481.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190503  did not converge
Qu     190503 E=   407377.2963058029 steps= 9079 RMS= 0.98655E-02 Markov E=    -404.1054925     t=   775522.5
Qu     190504 E=     -404.1054872099 steps=  425 RMS= 0.97026E-03 Markov E=    -404.1054925     t=   775523.7
Qu     190505 E=     -397.6926792589 steps=  709 RMS= 0.95076E-03 Markov E=    -404.1054872     t=   775526.2
WARNING - Quench  190506  did not converge
Qu     190506 E=  1005844.8077233830 steps=10000 RMS=  1.2782     Markov E=    -397.6926793     t=   775569.1
Qu     190507 E=     -404.1055129762 steps=  502 RMS= 0.87472E-03 Markov E=    -397.6926793     t=   775570.6
Qu     190508 E=     -391.9622475134 steps=  489 RMS= 0.96620E-03 Markov E=    -404.1055130     t=   775572.1
Qu     190509 E=     -394.3556329054 steps=  530 RMS= 0.94463E-03 Markov E=    -404.1055130     t=   775573.7
Qu     190510 E=     -396.8593725379 steps=  356 RMS= 0.91840E-03 Markov E=    -404.1055130     t=   775574.6
Qu     190511 E=     -386.3818381436 steps=  714 RMS= 0.89839E-03 Markov E=    -404.1055130     t=   775577.0
Qu     190512 E=     -404.3936596389 steps=  690 RMS= 0.92798E-03 Markov E=    -404.1055130     t=   775579.3
Qu     190513 E=     -384.2425608087 steps=  675 RMS= 0.84939E-03 Markov E=    -404.3936596     t=   775581.5
Qu     190514 E=     -404.1054922020 steps=  398 RMS= 0.93173E-03 Markov E=    -404.3936596     t=   775582.6
Qu     190515 E=     -397.6926836910 steps=  401 RMS= 0.94652E-03 Markov E=    -404.3936596     t=   775583.7
Qu     190516 E=     -377.5296558837 steps=  698 RMS= 0.92831E-03 Markov E=    -404.3936596     t=   775586.1
Qu     190517 E=     -404.1054982450 steps=  501 RMS= 0.93351E-03 Markov E=    -404.3936596     t=   775587.6
Qu     190518 E=     -394.1404903280 steps=  784 RMS= 0.86909E-03 Markov E=    -404.1054982     t=   775590.4
Qu     190519 E=     -404.1054510472 steps=  323 RMS= 0.99888E-03 Markov E=    -404.1054982     t=   775591.2
Qu     190520 E=     -395.0726171105 steps=  467 RMS= 0.97348E-03 Markov E=    -404.1054510     t=   775592.5
Qu     190521 E=     -398.1335252215 steps=  415 RMS= 0.98390E-03 Markov E=    -404.1054510     t=   775593.7
Qu     190522 E=     -375.1142966465 steps=  690 RMS= 0.59417E-03 Markov E=    -404.1054510     t=   775596.1
Qu     190523 E=     -404.1055091287 steps=  460 RMS= 0.87262E-03 Markov E=    -404.1054510     t=   775597.4
Qu     190524 E=     -392.0026779714 steps=  474 RMS= 0.93551E-03 Markov E=    -404.1055091     t=   775598.8
Qu     190525 E=     -391.9438175128 steps=  712 RMS= 0.96118E-03 Markov E=    -404.1055091     t=   775601.2
Qu     190526 E=     -404.1055071984 steps=  636 RMS= 0.53614E-03 Markov E=    -404.1055091     t=   775603.3
Qu     190527 E=     -386.8508199430 steps=  773 RMS= 0.69362E-03 Markov E=    -404.1055072     t=   775606.1
Qu     190528 E=     -400.5150762524 steps=  790 RMS= 0.95634E-03 Markov E=    -404.1055072     t=   775608.8
Qu     190529 E=     -404.1054946364 steps=  313 RMS= 0.98167E-03 Markov E=    -404.1055072     t=   775609.6
Qu     190530 E=     -383.6016599600 steps=  989 RMS= 0.74971E-03 Markov E=    -404.1054946     t=   775613.1
Qu     190531 E=     -404.5910250600 steps=  398 RMS= 0.86729E-03 Markov E=    -404.1054946     t=   775614.2
Qu     190532 E=     -404.5910452073 steps=  360 RMS= 0.85687E-03 Markov E=    -404.5910251     t=   775615.1
Qu     190533 E=     -404.5910069081 steps=  376 RMS= 0.99653E-03 Markov E=    -404.5910452     t=   775616.1
Qu     190534 E=     -387.3666234238 steps=  634 RMS= 0.96056E-03 Markov E=    -404.5910069     t=   775618.2
Qu     190535 E=     -385.1407478361 steps=  522 RMS= 0.82301E-03 Markov E=    -404.5910069     t=   775619.7
Qu     190536 E=     -402.3909230522 steps=  502 RMS= 0.90213E-03 Markov E=    -404.5910069     t=   775621.3
Qu     190537 E=     -383.8042849070 steps=  737 RMS= 0.77477E-03 Markov E=    -404.5910069     t=   775623.8
Qu     190538 E=     -386.6237256956 steps=  851 RMS= 0.90805E-03 Markov E=    -404.5910069     t=   775626.8
Qu     190539 E=     -404.5910514397 steps=  471 RMS= 0.89509E-03 Markov E=    -404.5910069     t=   775628.1
Qu     190540 E=     -389.0177513079 steps=  532 RMS= 0.87276E-03 Markov E=    -404.5910514     t=   775629.8
Qu     190541 E=     -404.5910414599 steps=  361 RMS= 0.86664E-03 Markov E=    -404.5910514     t=   775630.7
Qu     190542 E=     -404.5910500755 steps=  456 RMS= 0.79716E-03 Markov E=    -404.5910415     t=   775632.0
Qu     190543 E=     -381.6917668942 steps=  645 RMS= 0.96071E-03 Markov E=    -404.5910501     t=   775634.1
Qu     190544 E=     -404.5910324487 steps=  338 RMS= 0.99968E-03 Markov E=    -404.5910501     t=   775635.0
Qu     190545 E=     -397.4784512231 steps=  403 RMS= 0.92455E-03 Markov E=    -404.5910324     t=   775636.1
Qu     190546 E=     -395.4818133126 steps=  962 RMS= 0.97780E-03 Markov E=    -404.5910324     t=   775639.5
Qu     190547 E=     -391.7243367112 steps=  445 RMS= 0.61240E-03 Markov E=    -404.5910324     t=   775640.8
Qu     190548 E=     -404.6310568828 steps=  696 RMS= 0.80470E-03 Markov E=    -404.5910324     t=   775643.1
Qu     190549 E=     -404.5910173793 steps=  574 RMS= 0.99478E-03 Markov E=    -404.6310569     t=   775645.0
Qu     190550 E=     -390.5717659813 steps=  725 RMS= 0.64428E-03 Markov E=    -404.5910174     t=   775647.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     190551 E=     -404.5910409044 steps=  609 RMS= 0.96966E-03 Markov E=    -404.5910174     t=   775649.5
Qu     190552 E=     -404.4675300120 steps=  811 RMS= 0.99262E-03 Markov E=    -404.5910409     t=   775652.3
Qu     190553 E=     -404.5910463771 steps=  761 RMS= 0.70704E-03 Markov E=    -404.4675300     t=   775655.0
Qu     190554 E=     -402.2323081931 steps=  920 RMS= 0.81854E-03 Markov E=    -404.5910464     t=   775658.3
Qu     190555 E=     -395.2538010189 steps=  617 RMS= 0.96695E-03 Markov E=    -404.5910464     t=   775660.3
Qu     190556 E=     -404.5910417649 steps=  342 RMS= 0.85444E-03 Markov E=    -404.5910464     t=   775661.2
Qu     190557 E=     -404.5910549720 steps=  842 RMS= 0.84558E-03 Markov E=    -404.5910418     t=   775664.2
Qu     190558 E=     -404.5910520391 steps=  624 RMS= 0.91697E-03 Markov E=    -404.5910550     t=   775666.3
Qu     190559 E=     -402.6290609190 steps=  746 RMS= 0.99273E-03 Markov E=    -404.5910520     t=   775668.9
Qu     190560 E=     -389.0458889131 steps=  744 RMS= 0.92916E-03 Markov E=    -404.5910520     t=   775671.3
Qu     190561 E=     -404.5910560288 steps=  592 RMS= 0.91570E-03 Markov E=    -404.5910520     t=   775673.2
Qu     190562 E=     -404.5910379153 steps=  513 RMS= 0.97296E-03 Markov E=    -404.5910560     t=   775674.8
Qu     190563 E=     -404.5910564609 steps=  408 RMS= 0.80931E-03 Markov E=    -404.5910379     t=   775676.0
Qu     190564 E=     -395.3610233878 steps=  627 RMS= 0.88307E-03 Markov E=    -404.5910565     t=   775678.0
Qu     190565 E=     -381.1625004168 steps=  534 RMS= 0.91858E-03 Markov E=    -404.5910565     t=   775679.7
Qu     190566 E=     -401.2316828970 steps=  913 RMS= 0.88364E-03 Markov E=    -404.5910565     t=   775683.1
Qu     190567 E=     -404.5910409243 steps=  416 RMS= 0.91689E-03 Markov E=    -404.5910565     t=   775684.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190568  did not converge
Qu     190568 E=   418586.1794112005 steps= 7252 RMS= 0.31575E-02 Markov E=    -404.5910409     t=   775716.9
Qu     190569 E=     -404.5910477159 steps=  645 RMS= 0.74157E-03 Markov E=    -404.5910409     t=   775719.0
Qu     190570 E=     2760.7842769899 steps=  751 RMS= 0.94811E-03 Markov E=    -404.5910477     t=   775721.7
Qu     190571 E=     -380.7408409431 steps=  487 RMS= 0.93311E-03 Markov E=    -404.5910477     t=   775723.2
Qu     190572 E=     -395.3930496577 steps=  994 RMS= 0.88316E-03 Markov E=    -404.5910477     t=   775726.8
Qu     190573 E=     -386.2190581553 steps=  535 RMS= 0.98787E-03 Markov E=    -404.5910477     t=   775728.4
Qu     190574 E=     -404.5910384185 steps=  693 RMS= 0.97939E-03 Markov E=    -404.5910477     t=   775730.9
Qu     190575 E=     -404.5910539966 steps=  430 RMS= 0.89814E-03 Markov E=    -404.5910384     t=   775732.1
Qu     190576 E=     -384.0220235996 steps= 1257 RMS= 0.85651E-03 Markov E=    -404.5910540     t=   775736.8
Qu     190577 E=     -395.2954012125 steps=  586 RMS= 0.83418E-03 Markov E=    -404.5910540     t=   775738.6
Qu     190578 E=     -387.6832504411 steps=  567 RMS= 0.93746E-03 Markov E=    -404.5910540     t=   775740.5
Qu     190579 E=     -404.6467911821 steps=  891 RMS= 0.83980E-03 Markov E=    -404.5910540     t=   775743.7
Qu     190580 E=     -404.5910401943 steps=  365 RMS= 0.90994E-03 Markov E=    -404.6467912     t=   775744.6
Qu     190581 E=     -390.1769667627 steps=  924 RMS= 0.53625E-03 Markov E=    -404.5910402     t=   775747.9
Qu     190582 E=     -404.5910328147 steps=  288 RMS= 0.80180E-03 Markov E=    -404.5910402     t=   775748.6
Qu     190583 E=     -404.5910296493 steps=  610 RMS= 0.93973E-03 Markov E=    -404.5910328     t=   775750.6
Qu     190584 E=     -401.6604818393 steps=  677 RMS= 0.97198E-03 Markov E=    -404.5910296     t=   775752.9
Qu     190585 E=     -398.9437620728 steps=  587 RMS= 0.98720E-03 Markov E=    -404.5910296     t=   775754.9
Qu     190586 E=     -404.5910350346 steps=  566 RMS= 0.93574E-03 Markov E=    -404.5910296     t=   775756.6
Qu     190587 E=     -393.4794350489 steps=  475 RMS= 0.98831E-03 Markov E=    -404.5910350     t=   775758.0
Qu     190588 E=     -404.5910554385 steps=  717 RMS= 0.89972E-03 Markov E=    -404.5910350     t=   775760.5
Qu     190589 E=     -398.3480467473 steps=  657 RMS= 0.80106E-03 Markov E=    -404.5910554     t=   775762.7
Qu     190590 E=     -404.5910208808 steps=  915 RMS= 0.93089E-03 Markov E=    -404.5910554     t=   775766.1
Qu     190591 E=     -404.5910074539 steps=  293 RMS= 0.78846E-03 Markov E=    -404.5910209     t=   775766.8
Qu     190592 E=     -387.3812404207 steps= 1335 RMS= 0.97491E-03 Markov E=    -404.5910075     t=   775771.9
Qu     190593 E=     -404.5910627659 steps=  824 RMS= 0.55311E-03 Markov E=    -404.5910075     t=   775774.9
Qu     190594 E=     -404.5910573455 steps=  414 RMS= 0.71665E-03 Markov E=    -404.5910628     t=   775776.0
Qu     190595 E=     -386.6621061135 steps=  860 RMS= 0.95995E-03 Markov E=    -404.5910573     t=   775779.1
Qu     190596 E=     -404.5910458161 steps=  758 RMS= 0.91081E-03 Markov E=    -404.5910573     t=   775781.8
WARNING - Quench  190597  did not converge
Qu     190597 E=  1011027.9675977770 steps=10000 RMS= 0.22649     Markov E=    -404.5910458     t=   775826.4
Qu     190598 E=     -404.5910346001 steps=  565 RMS= 0.77564E-03 Markov E=    -404.5910458     t=   775828.2
Qu     190599 E=     -404.5910501585 steps=  417 RMS= 0.73403E-03 Markov E=    -404.5910346     t=   775829.3
Qu     190600 E=     -391.9660793614 steps=  684 RMS= 0.99027E-03 Markov E=    -404.5910502     t=   775831.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     190601 E=     -387.0032460074 steps=  548 RMS= 0.98547E-03 Markov E=    -404.5910502     t=   775833.5
Qu     190602 E=     -404.5909791511 steps=  713 RMS= 0.86908E-03 Markov E=    -404.5910502     t=   775835.9
Qu     190603 E=     -385.4091623170 steps=  846 RMS= 0.90838E-03 Markov E=    -404.5909792     t=   775838.9
Qu     190604 E=     -402.3909047264 steps=  670 RMS= 0.68940E-03 Markov E=    -404.5909792     t=   775841.1
Qu     190605 E=     -404.5910242305 steps=  332 RMS= 0.84413E-03 Markov E=    -404.5909792     t=   775842.0
Qu     190606 E=     -404.5910463966 steps=  377 RMS= 0.84145E-03 Markov E=    -404.5910242     t=   775843.0
Qu     190607 E=     -395.4213403181 steps=  642 RMS= 0.78162E-03 Markov E=    -404.5910464     t=   775845.1
Qu     190608 E=   147598.3010691867 steps= 7492 RMS= 0.89499E-03 Markov E=    -404.5910464     t=   775878.3
Qu     190609 E=     -386.3604067921 steps=  528 RMS= 0.94531E-03 Markov E=    -404.5910464     t=   775880.0
Qu     190610 E=     -404.5909785803 steps=  444 RMS= 0.88116E-03 Markov E=    -404.5910464     t=   775881.2
Qu     190611 E=     -404.6467693312 steps=  985 RMS= 0.96456E-03 Markov E=    -404.5909786     t=   775884.9
Qu     190612 E=     -404.5910376593 steps=  523 RMS= 0.90489E-03 Markov E=    -404.6467693     t=   775886.5
Qu     190613 E=     -399.6689903290 steps=  768 RMS= 0.72740E-03 Markov E=    -404.5910377     t=   775889.1
Qu     190614 E=     -404.5915453654 steps=  669 RMS= 0.80782E-03 Markov E=    -404.5910377     t=   775891.4
Qu     190615 E=     -387.3838984271 steps=  914 RMS= 0.91206E-03 Markov E=    -404.5915454     t=   775894.6
Qu     190616 E=     -402.3910970566 steps=  925 RMS= 0.86041E-03 Markov E=    -404.5915454     t=   775898.0
Qu     190617 E=     -385.0246648663 steps=  956 RMS= 0.91452E-03 Markov E=    -404.5915454     t=   775901.4
Qu     190618 E=     -402.5586074681 steps=  887 RMS= 0.87918E-03 Markov E=    -404.5915454     t=   775904.5
Qu     190619 E=     -404.5916089215 steps=  699 RMS= 0.59178E-03 Markov E=    -404.5915454     t=   775906.9
Qu     190620 E=     -404.5910531573 steps=  782 RMS= 0.82040E-03 Markov E=    -404.5916089     t=   775909.7
Qu     190621 E=     -388.6358196264 steps=  617 RMS= 0.98970E-03 Markov E=    -404.5910532     t=   775911.7
Qu     190622 E=     -390.4653657303 steps=  852 RMS= 0.54592E-03 Markov E=    -404.5910532     t=   775914.7
Qu     190623 E=     -383.1517702075 steps=  619 RMS= 0.93621E-03 Markov E=    -404.5910532     t=   775916.7
Qu     190624 E=     -387.7772515869 steps=  627 RMS= 0.85698E-03 Markov E=    -404.5910532     t=   775918.8
Qu     190625 E=     -404.8447789231 steps=  396 RMS= 0.75536E-03 Markov E=    -404.5910532     t=   775919.9
Qu     190626 E=     -398.7881375325 steps=  456 RMS= 0.94690E-03 Markov E=    -404.8447789     t=   775921.2
Qu     190627 E=     -404.8447617090 steps=  445 RMS= 0.94842E-03 Markov E=    -404.8447789     t=   775922.5
Qu     190628 E=     -404.8447522630 steps=  308 RMS= 0.92081E-03 Markov E=    -404.8447617     t=   775923.2
Qu     190629 E=     -393.0560275515 steps=  852 RMS= 0.85320E-03 Markov E=    -404.8447523     t=   775926.2
Qu     190630 E=     -384.9289216270 steps=  841 RMS= 0.98369E-03 Markov E=    -404.8447523     t=   775929.2
Qu     190631 E=     -398.4498578200 steps=  851 RMS= 0.71457E-03 Markov E=    -404.8447523     t=   775932.3
Qu     190632 E=     -375.5307285480 steps=  948 RMS= 0.79673E-03 Markov E=    -404.8447523     t=   775935.7
Qu     190633 E=     -389.2059750957 steps=  537 RMS= 0.88000E-03 Markov E=    -404.8447523     t=   775937.4
Qu     190634 E=     -390.4363263167 steps=  968 RMS= 0.67149E-03 Markov E=    -404.8447523     t=   775940.8
Qu     190635 E=     -401.2915099354 steps=  410 RMS= 0.99280E-03 Markov E=    -404.8447523     t=   775941.9
Qu     190636 E=     -404.8447623468 steps=  364 RMS= 0.91544E-03 Markov E=    -404.8447523     t=   775942.9
WARNING - Quench  190637  did not converge
Qu     190637 E=  1697127.3346254010 steps=10000 RMS= 0.77634E-01 Markov E=    -404.8447623     t=   775987.3
Qu     190638 E=     -400.5502172318 steps=  390 RMS= 0.90881E-03 Markov E=    -404.8447623     t=   775988.4
Qu     190639 E=     -397.2036342204 steps=  780 RMS= 0.95425E-03 Markov E=    -404.8447623     t=   775991.2
Qu     190640 E=     -403.1588764140 steps=  692 RMS= 0.78273E-03 Markov E=    -404.8447623     t=   775993.6
Qu     190641 E=     -374.9999836351 steps=  885 RMS= 0.54984E-03 Markov E=    -403.1588764     t=   775996.6
Qu     190642 E=     -403.1588911308 steps=  324 RMS= 0.73425E-03 Markov E=    -403.1588764     t=   775997.4
Qu     190643 E=     -391.0800707638 steps=  480 RMS= 0.99869E-03 Markov E=    -403.1588911     t=   775998.9
Qu     190644 E=     -387.6644088449 steps=  787 RMS= 0.99201E-03 Markov E=    -403.1588911     t=   776001.6
Qu     190645 E=     -401.2915169426 steps=  432 RMS= 0.81226E-03 Markov E=    -403.1588911     t=   776002.8
Qu     190646 E=     -390.4399929463 steps= 1070 RMS= 0.96296E-03 Markov E=    -403.1588911     t=   776006.9
Qu     190647 E=     -380.8598774346 steps=  517 RMS= 0.85482E-03 Markov E=    -403.1588911     t=   776008.5
Qu     190648 E=     -401.0135548497 steps=  622 RMS= 0.89783E-03 Markov E=    -403.1588911     t=   776010.5
Qu     190649 E=     -397.3659297007 steps=  583 RMS= 0.98572E-03 Markov E=    -401.0135548     t=   776012.4
Qu     190650 E=     -391.5103124387 steps=  577 RMS= 0.98373E-03 Markov E=    -401.0135548     t=   776014.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190651  did not converge
Qu     190651 E=     -392.8078587531 steps=  990 RMS= 0.13251E-01 Markov E=    -401.0135548     t=   776018.0
Qu     190652 E=     -401.2915327668 steps=  483 RMS= 0.76748E-03 Markov E=    -401.0135548     t=   776019.4
Qu     190653 E=     -405.1937838511 steps=  452 RMS= 0.68863E-03 Markov E=    -401.2915328     t=   776020.7
Qu     190654 E=     -384.6155115726 steps=  521 RMS= 0.70263E-03 Markov E=    -405.1937839     t=   776022.3
Qu     190655 E=     -380.8719908248 steps=  830 RMS= 0.81275E-03 Markov E=    -405.1937839     t=   776025.1
Qu     190656 E=     -403.1833046760 steps=  743 RMS= 0.79827E-03 Markov E=    -405.1937839     t=   776027.7
Qu     190657 E=     -401.2915256341 steps=  533 RMS= 0.87982E-03 Markov E=    -403.1833047     t=   776029.4
Qu     190658 E=     -404.8447685763 steps=  345 RMS= 0.86290E-03 Markov E=    -401.2915256     t=   776030.3
Qu     190659 E=     -394.4840590603 steps=  654 RMS= 0.98718E-03 Markov E=    -404.8447686     t=   776032.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190660  did not converge
Qu     190660 E=  1014153.4763630220 steps= 8797 RMS= 0.55028E-02 Markov E=    -404.8447686     t=   776072.1
Qu     190661 E=     -401.8528267202 steps=  944 RMS= 0.58056E-03 Markov E=    -404.8447686     t=   776075.4
Qu     190662 E=     -390.8100098306 steps=  723 RMS= 0.98431E-03 Markov E=    -404.8447686     t=   776077.8
Qu     190663 E=     -404.8449113326 steps=  326 RMS= 0.99632E-03 Markov E=    -404.8447686     t=   776078.6
Qu     190664 E=     -401.8159110186 steps=  455 RMS= 0.92733E-03 Markov E=    -404.8449113     t=   776080.2
Qu     190665 E=     -398.7813986157 steps=  653 RMS= 0.89306E-03 Markov E=    -404.8449113     t=   776082.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190666  did not converge
Qu     190666 E=   565931.0012217149 steps= 7302 RMS= 0.11800E-01 Markov E=    -404.8449113     t=   776121.7
Qu     190667 E=     -381.9609735772 steps=  594 RMS= 0.97114E-03 Markov E=    -404.8449113     t=   776123.8
Qu     190668 E=     -404.8447711682 steps=  783 RMS= 0.90851E-03 Markov E=    -404.8449113     t=   776127.1
Qu     190669 E=     -397.8931175417 steps=  460 RMS= 0.76929E-03 Markov E=    -404.8447712     t=   776128.6
Qu     190670 E=     2766.1722686035 steps=  405 RMS= 0.87820E-03 Markov E=    -404.8447712     t=   776129.8
Qu     190671 E=     -401.2915249778 steps=  476 RMS= 0.87364E-03 Markov E=    -404.8447712     t=   776131.4
Qu     190672 E=     -389.0758585981 steps=  732 RMS= 0.98918E-03 Markov E=    -404.8447712     t=   776134.4
Qu     190673 E=     -397.7167453140 steps=  688 RMS= 0.97342E-03 Markov E=    -404.8447712     t=   776137.1
Qu     190674 E=     -386.6374427132 steps=  485 RMS= 0.98046E-03 Markov E=    -404.8447712     t=   776138.7
Qu     190675 E=     -389.2058303179 steps=  534 RMS= 0.92020E-03 Markov E=    -404.8447712     t=   776140.5
Qu     190676 E=     -403.9832201950 steps=  452 RMS= 0.93040E-03 Markov E=    -404.8447712     t=   776142.0
Qu     190677 E=     3321.0770213115 steps=  595 RMS= 0.84926E-03 Markov E=    -403.9832202     t=   776144.2
Qu     190678 E=     -380.8835894062 steps=  706 RMS= 0.98132E-03 Markov E=    -403.9832202     t=   776146.8
Qu     190679 E=     -403.5021320430 steps=  387 RMS= 0.88215E-03 Markov E=    -403.9832202     t=   776148.0
Qu     190680 E=     -403.5021470754 steps=  496 RMS= 0.82767E-03 Markov E=    -403.5021320     t=   776149.7
Qu     190681 E=     -403.3469677162 steps=  582 RMS= 0.85814E-03 Markov E=    -403.5021471     t=   776151.8
Qu     190682 E=     -395.4106476487 steps=  618 RMS= 0.81484E-03 Markov E=    -403.3469677     t=   776154.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190683  did not converge
Qu     190683 E=   942171.0345548016 steps= 4988 RMS= 0.38759E-01 Markov E=    -403.3469677     t=   776181.0
Qu     190684 E=     -388.0575357287 steps=  761 RMS= 0.78500E-03 Markov E=    -403.3469677     t=   776184.0
Qu     190685 E=     -401.4955803116 steps=  613 RMS= 0.79763E-03 Markov E=    -403.3469677     t=   776186.3
Qu     190686 E=     -383.7040565642 steps=  710 RMS= 0.80085E-03 Markov E=    -403.3469677     t=   776189.1
Qu     190687 E=     -403.3469330784 steps=  273 RMS= 0.94569E-03 Markov E=    -403.3469677     t=   776189.8
Qu     190688 E=     -393.8897984568 steps=  542 RMS= 0.86532E-03 Markov E=    -403.3469331     t=   776191.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190689  did not converge
Qu     190689 E=   971343.2545258611 steps= 8630 RMS= 0.65035E-01 Markov E=    -403.3469331     t=   776238.7
Qu     190690 E=     -393.9616326707 steps=  643 RMS= 0.89207E-03 Markov E=    -403.3469331     t=   776241.1
Qu     190691 E=     -392.1372972482 steps=  712 RMS= 0.83083E-03 Markov E=    -403.3469331     t=   776243.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190692  did not converge
Qu     190692 E=   405170.6708944645 steps= 5175 RMS= 0.52371E-02 Markov E=    -403.3469331     t=   776272.3
Qu     190693 E=     -398.3600626155 steps=  355 RMS= 0.79875E-03 Markov E=    -403.3469331     t=   776273.3
Qu     190694 E=     -395.3895010687 steps=  769 RMS= 0.80210E-03 Markov E=    -403.3469331     t=   776276.5
Qu     190695 E=     -403.3469331699 steps=  353 RMS= 0.93097E-03 Markov E=    -403.3469331     t=   776277.5
Qu     190696 E=     -390.3332539050 steps=  829 RMS= 0.76980E-03 Markov E=    -403.3469332     t=   776280.9
Qu     190697 E=     -391.5730792912 steps=  623 RMS= 0.94823E-03 Markov E=    -403.3469332     t=   776283.3
Qu     190698 E=     -400.8178764964 steps=  771 RMS= 0.74486E-03 Markov E=    -403.3469332     t=   776286.4
Qu     190699 E=     -394.1995256059 steps=  896 RMS= 0.71204E-03 Markov E=    -403.3469332     t=   776290.2
Qu     190700 E=     -391.1846206610 steps=  535 RMS= 0.78190E-03 Markov E=    -403.3469332     t=   776292.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     190701 E=     -395.8691333287 steps=  872 RMS= 0.95551E-03 Markov E=    -403.3469332     t=   776295.7
Qu     190702 E=     -403.3475776677 steps=  614 RMS= 0.92540E-03 Markov E=    -403.3469332     t=   776298.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190703  did not converge
Qu     190703 E=  1011014.3316716830 steps= 9725 RMS= 0.26057E-01 Markov E=    -403.3475777     t=   776351.8
Qu     190704 E=     -402.6983585268 steps=  701 RMS= 0.92945E-03 Markov E=    -403.3475777     t=   776354.5
Qu     190705 E=     -398.6398199217 steps=  545 RMS= 0.97748E-03 Markov E=    -402.6983585     t=   776356.4
Qu     190706 E=     -400.1699151073 steps=  633 RMS= 0.96817E-03 Markov E=    -398.6398199     t=   776358.9
WARNING - Quench  190707  did not converge
Qu     190707 E=  1070605.1935482950 steps=10000 RMS=  9.8321     Markov E=    -400.1699151     t=   776411.3
Qu     190708 E=     -400.1753534197 steps=  623 RMS= 0.96583E-03 Markov E=    -400.1699151     t=   776413.7
Qu     190709 E=     -371.3011500886 steps=  743 RMS= 0.93237E-03 Markov E=    -400.1753534     t=   776416.7
WARNING - Quench  190710  did not converge
Qu     190710 E=  1214582.6493176750 steps=10000 RMS=  12.745     Markov E=    -400.1753534     t=   776471.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190711  did not converge
Qu     190711 E=   146800.5201732082 steps= 5394 RMS= 0.26234E-02 Markov E=    -400.1753534     t=   776500.5
Qu     190712 E=     -401.4955741320 steps=  492 RMS= 0.83585E-03 Markov E=    -400.1753534     t=   776502.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190713  did not converge
Qu     190713 E=     -388.9161918459 steps=  995 RMS= 0.74857E-02 Markov E=    -401.4955741     t=   776506.6
Qu     190714 E=     -395.9540025102 steps=  740 RMS= 0.67744E-03 Markov E=    -401.4955741     t=   776509.6
Qu     190715 E=     -401.4955550899 steps=  425 RMS= 0.85739E-03 Markov E=    -401.4955741     t=   776510.9
Qu     190716 E=     -392.1726210877 steps=  499 RMS= 0.86602E-03 Markov E=    -401.4955551     t=   776512.6
Qu     190717 E=     -395.1154756877 steps=  609 RMS= 0.78101E-03 Markov E=    -401.4955551     t=   776514.8
Qu     190718 E=     -393.8371135511 steps= 1050 RMS= 0.80799E-03 Markov E=    -401.4955551     t=   776519.5
Qu     190719 E=     -394.7457409613 steps=  350 RMS= 0.97575E-03 Markov E=    -401.4955551     t=   776520.5
Qu     190720 E=     -388.6344001429 steps=  504 RMS= 0.71327E-03 Markov E=    -401.4955551     t=   776522.2
Qu     190721 E=     -403.5021290755 steps=  325 RMS= 0.88160E-03 Markov E=    -401.4955551     t=   776523.1
Qu     190722 E=     -398.0972195897 steps=  366 RMS= 0.86136E-03 Markov E=    -403.5021291     t=   776524.2
Qu     190723 E=     -403.3469457800 steps=  376 RMS= 0.69888E-03 Markov E=    -403.5021291     t=   776525.3
Qu     190724 E=     -393.9877350025 steps= 1169 RMS= 0.80207E-03 Markov E=    -403.3469458     t=   776530.4
Qu     190725 E=     -398.1586309579 steps=  684 RMS= 0.93370E-03 Markov E=    -403.3469458     t=   776533.1
Qu     190726 E=     -395.9539684502 steps=  717 RMS= 0.95418E-03 Markov E=    -403.3469458     t=   776536.0
Qu     190727 E=     -402.3946831640 steps=  531 RMS= 0.98779E-03 Markov E=    -403.3469458     t=   776537.9
Qu     190728 E=     -393.3573826710 steps= 1197 RMS= 0.98023E-03 Markov E=    -402.3946832     t=   776543.4
Qu     190729 E=     -388.9071287335 steps= 1007 RMS= 0.92274E-03 Markov E=    -402.3946832     t=   776547.7
Qu     190730 E=     -388.2593840777 steps=  926 RMS= 0.93965E-03 Markov E=    -402.3946832     t=   776551.7
Qu     190731 E=     -396.4534328340 steps=  585 RMS= 0.94347E-03 Markov E=    -402.3946832     t=   776553.9
Qu     190732 E=     -396.5967672699 steps=  327 RMS= 0.96973E-03 Markov E=    -402.3946832     t=   776554.8
Qu     190733 E=     2769.4919332733 steps=  795 RMS= 0.94924E-03 Markov E=    -402.3946832     t=   776558.1
Qu     190734 E=     -393.5830017258 steps=  970 RMS= 0.69955E-03 Markov E=    -402.3946832     t=   776562.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190735  did not converge
Qu     190735 E=     -385.6274279009 steps=  991 RMS= 0.19438     Markov E=    -402.3946832     t=   776566.7
Qu     190736 E=     -394.4546415120 steps=  470 RMS= 0.89300E-03 Markov E=    -402.3946832     t=   776568.2
Qu     190737 E=     -399.6127235455 steps=  511 RMS= 0.82632E-03 Markov E=    -402.3946832     t=   776570.0
Qu     190738 E=     -402.3965597556 steps=  595 RMS= 0.57546E-03 Markov E=    -402.3946832     t=   776572.2
Qu     190739 E=     -402.4255127583 steps=  625 RMS= 0.82007E-03 Markov E=    -402.3965598     t=   776574.6
Qu     190740 E=     -392.6664727573 steps=  618 RMS= 0.76821E-03 Markov E=    -402.4255128     t=   776576.9
Qu     190741 E=     -401.2685372595 steps=  706 RMS= 0.78088E-03 Markov E=    -402.4255128     t=   776579.7
Qu     190742 E=     -394.9107045362 steps=  427 RMS= 0.82158E-03 Markov E=    -402.4255128     t=   776581.1
Qu     190743 E=     -403.4646212139 steps=  383 RMS= 0.78772E-03 Markov E=    -402.4255128     t=   776582.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190744  did not converge
Qu     190744 E=     -395.7033460305 steps=  985 RMS= 0.43778E-01 Markov E=    -403.4646212     t=   776586.6
Qu     190745 E=     -400.2626394363 steps=  416 RMS= 0.92199E-03 Markov E=    -403.4646212     t=   776587.8
Qu     190746 E=     -401.5004637400 steps=  891 RMS= 0.88203E-03 Markov E=    -403.4646212     t=   776591.5
Qu     190747 E=     -402.0670123763 steps=  605 RMS= 0.95199E-03 Markov E=    -403.4646212     t=   776593.8
Qu     190748 E=     -386.3596013044 steps=  711 RMS= 0.72061E-03 Markov E=    -403.4646212     t=   776596.6
Qu     190749 E=     -402.5770118822 steps=  747 RMS= 0.70815E-03 Markov E=    -403.4646212     t=   776599.6
Qu     190750 E=     -403.4646256175 steps=  426 RMS= 0.81188E-03 Markov E=    -403.4646212     t=   776600.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     190751 E=     -402.1763469091 steps=  367 RMS= 0.92264E-03 Markov E=    -403.4646256     t=   776602.0
Qu     190752 E=     -394.2902092532 steps=  710 RMS= 0.86834E-03 Markov E=    -403.4646256     t=   776604.8
Qu     190753 E=     -387.1293851829 steps=  663 RMS= 0.60388E-03 Markov E=    -403.4646256     t=   776607.4
Qu     190754 E=     -402.3973588119 steps=  684 RMS= 0.96296E-03 Markov E=    -403.4646256     t=   776610.1
Qu     190755 E=     -403.4646309384 steps=  479 RMS= 0.92102E-03 Markov E=    -403.4646256     t=   776611.7
Qu     190756 E=     -402.0670001421 steps=  326 RMS= 0.86021E-03 Markov E=    -403.4646309     t=   776612.6
Qu     190757 E=     -402.8031683560 steps=  308 RMS= 0.87759E-03 Markov E=    -403.4646309     t=   776613.4
Qu     190758 E=     -397.3809130568 steps=  446 RMS= 0.92088E-03 Markov E=    -402.8031684     t=   776614.9
WARNING - Quench  190759  did not converge
Qu     190759 E=  1271689.7558473640 steps=10000 RMS= 0.36160     Markov E=    -402.8031684     t=   776670.4
Qu     190760 E=     -403.5384439650 steps=  459 RMS= 0.91388E-03 Markov E=    -402.8031684     t=   776671.9
Qu     190761 E=     -403.5384474596 steps=  569 RMS= 0.74840E-03 Markov E=    -403.5384440     t=   776674.0
Qu     190762 E=     -394.2992630309 steps=  522 RMS= 0.93845E-03 Markov E=    -403.5384475     t=   776675.9
Qu     190763 E=     -403.5384316323 steps=  301 RMS= 0.95394E-03 Markov E=    -403.5384475     t=   776676.7
Qu     190764 E=     -381.5591229085 steps=  758 RMS= 0.87925E-03 Markov E=    -403.5384316     t=   776679.8
Qu     190765 E=     -399.9832051193 steps=  425 RMS= 0.86655E-03 Markov E=    -403.5384316     t=   776681.1
Qu     190766 E=     -401.3544985712 steps=  544 RMS= 0.86472E-03 Markov E=    -403.5384316     t=   776683.0
Qu     190767 E=     -384.1879324095 steps=  880 RMS= 0.94265E-03 Markov E=    -403.5384316     t=   776686.6
Qu     190768 E=     -390.2382186144 steps=  936 RMS= 0.98112E-03 Markov E=    -403.5384316     t=   776690.6
Qu     190769 E=     -392.6617674875 steps=  648 RMS= 0.69835E-03 Markov E=    -403.5384316     t=   776693.1
Qu     190770 E=     1933.9285327402 steps=  675 RMS= 0.95875E-03 Markov E=    -403.5384316     t=   776695.8
Qu     190771 E=     -383.6133233341 steps=  945 RMS= 0.93189E-03 Markov E=    -403.5384316     t=   776699.9
Qu     190772 E=     -403.5384434253 steps=  517 RMS= 0.96240E-03 Markov E=    -403.5384316     t=   776701.7
Qu     190773 E=     -403.5384468096 steps=  775 RMS= 0.85093E-03 Markov E=    -403.5384434     t=   776705.1
Qu     190774 E=     -387.4023975200 steps=  534 RMS= 0.95259E-03 Markov E=    -403.5384468     t=   776707.0
Qu     190775 E=     -393.4078482100 steps=  645 RMS= 0.97930E-03 Markov E=    -403.5384468     t=   776709.5
Qu     190776 E=     -403.5384235191 steps=  289 RMS= 0.85011E-03 Markov E=    -403.5384468     t=   776710.3
Qu     190777 E=     -395.0079945521 steps=  661 RMS= 0.55861E-03 Markov E=    -403.5384235     t=   776712.9
Qu     190778 E=     -391.3281608635 steps=  766 RMS= 0.67274E-03 Markov E=    -403.5384235     t=   776716.0
Qu     190779 E=     -377.4999500769 steps=  885 RMS= 0.75376E-03 Markov E=    -403.5384235     t=   776719.7
Qu     190780 E=     -392.0654411235 steps=  501 RMS= 0.69419E-03 Markov E=    -403.5384235     t=   776721.4
Qu     190781 E=     -403.5384275906 steps=  310 RMS= 0.89824E-03 Markov E=    -403.5384235     t=   776722.3
Qu     190782 E=     -392.0011078830 steps=  707 RMS= 0.69954E-03 Markov E=    -403.5384276     t=   776725.2
Qu     190783 E=     -382.7150809534 steps=  707 RMS= 0.81971E-03 Markov E=    -403.5384276     t=   776727.9
Qu     190784 E=   148735.6653897099 steps= 5076 RMS= 0.92417E-03 Markov E=    -403.5384276     t=   776754.8
Qu     190785 E=     -396.4432978073 steps=  519 RMS= 0.98602E-03 Markov E=    -403.5384276     t=   776756.6
Qu     190786 E=     -403.4013486410 steps=  419 RMS= 0.98340E-03 Markov E=    -403.5384276     t=   776757.9
Qu     190787 E=     -403.4013637237 steps=  370 RMS= 0.87810E-03 Markov E=    -403.4013486     t=   776759.0
Qu     190788 E=     -399.7881301255 steps=  416 RMS= 0.85455E-03 Markov E=    -403.4013637     t=   776760.4
Qu     190789 E=     -395.2206351170 steps=  506 RMS= 0.84134E-03 Markov E=    -403.4013637     t=   776762.1
Qu     190790 E=     -402.6002027781 steps=  604 RMS= 0.87933E-03 Markov E=    -403.4013637     t=   776764.4
Qu     190791 E=     -398.0515873392 steps=  637 RMS= 0.99770E-03 Markov E=    -403.4013637     t=   776766.9
Qu     190792 E=     -401.4298940547 steps=  628 RMS= 0.97386E-03 Markov E=    -403.4013637     t=   776769.3
Qu     190793 E=     -401.5397181389 steps=  721 RMS= 0.96205E-03 Markov E=    -403.4013637     t=   776772.2
Qu     190794 E=     -401.7610354327 steps=  542 RMS= 0.88460E-03 Markov E=    -403.4013637     t=   776774.1
Qu     190795 E=     -401.7610015015 steps=  384 RMS= 0.97320E-03 Markov E=    -401.7610354     t=   776775.3
Qu     190796 E=     -394.3515554161 steps= 1044 RMS= 0.65298E-03 Markov E=    -401.7610015     t=   776780.0
Qu     190797 E=     -401.7610369454 steps=  398 RMS= 0.91001E-03 Markov E=    -401.7610015     t=   776781.2
Qu     190798 E=     -401.7610416614 steps=  794 RMS= 0.99979E-03 Markov E=    -401.7610369     t=   776784.6
Qu     190799 E=     -368.8135040552 steps=  718 RMS= 0.99354E-03 Markov E=    -401.7610417     t=   776787.4
Qu     190800 E=     -397.0997339588 steps=  548 RMS= 0.97810E-03 Markov E=    -401.7610417     t=   776789.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     190801 E=     -401.7610159676 steps=  372 RMS= 0.93878E-03 Markov E=    -401.7610417     t=   776790.6
Qu     190802 E=     -402.9077907496 steps=  352 RMS= 0.81760E-03 Markov E=    -401.7610160     t=   776791.6
Qu     190803 E=     -402.9078031746 steps=  342 RMS= 0.88592E-03 Markov E=    -402.9077907     t=   776792.6
Qu     190804 E=     -388.3507808660 steps=  705 RMS= 0.59200E-03 Markov E=    -402.9078032     t=   776795.4
Qu     190805 E=     -402.9078032947 steps=  347 RMS= 0.98268E-03 Markov E=    -402.9078032     t=   776796.4
Qu     190806 E=     -384.8205538688 steps=  614 RMS= 0.70069E-03 Markov E=    -402.9078033     t=   776798.7
Qu     190807 E=     -404.5769648857 steps=  479 RMS= 0.93520E-03 Markov E=    -402.9078033     t=   776800.3
Qu     190808 E=     -392.8080231291 steps=  698 RMS= 0.57422E-03 Markov E=    -404.5769649     t=   776803.0
Qu     190809 E=     -399.4992047217 steps=  524 RMS= 0.97424E-03 Markov E=    -404.5769649     t=   776804.8
Qu     190810 E=     -381.7746481800 steps=  709 RMS= 0.70906E-03 Markov E=    -404.5769649     t=   776807.5
Qu     190811 E=     -399.4214905228 steps=  412 RMS= 0.95765E-03 Markov E=    -404.5769649     t=   776808.7
Qu     190812 E=     -392.0011502634 steps=  785 RMS= 0.97313E-03 Markov E=    -404.5769649     t=   776811.5
Qu     190813 E=     -400.1804228547 steps=  515 RMS= 0.99901E-03 Markov E=    -404.5769649     t=   776813.0
Qu     190814 E=     -399.9831996965 steps=  620 RMS= 0.99940E-03 Markov E=    -404.5769649     t=   776815.0
Qu     190815 E=     -389.7502010927 steps= 1197 RMS= 0.98848E-03 Markov E=    -404.5769649     t=   776819.6
Qu     190816 E=     -399.6187696934 steps=  518 RMS= 0.95512E-03 Markov E=    -404.5769649     t=   776821.1
Qu     190817 E=     -404.1422626475 steps=  405 RMS= 0.84824E-03 Markov E=    -404.5769649     t=   776822.3
Qu     190818 E=     -402.5352843370 steps=  559 RMS= 0.92998E-03 Markov E=    -404.5769649     t=   776824.1
Qu     190819 E=     -402.3113270488 steps=  768 RMS= 0.61050E-03 Markov E=    -402.5352843     t=   776826.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190820  did not converge
Qu     190820 E=   426676.7173220246 steps= 6027 RMS= 0.17587E-01 Markov E=    -402.3113270     t=   776854.6
Qu     190821 E=     -381.9951564387 steps=  799 RMS= 0.90051E-03 Markov E=    -402.3113270     t=   776857.3
Qu     190822 E=     -397.4386003937 steps=  687 RMS= 0.96654E-03 Markov E=    -402.3113270     t=   776859.6
Qu     190823 E=     -398.0516043297 steps=  593 RMS= 0.89735E-03 Markov E=    -402.3113270     t=   776861.5
Qu     190824 E=     -399.0464201117 steps=  454 RMS= 0.88891E-03 Markov E=    -402.3113270     t=   776862.8
Qu     190825 E=     -396.5760305153 steps=  393 RMS= 0.96826E-03 Markov E=    -402.3113270     t=   776863.9
Qu     190826 E=     -402.3113002882 steps=  396 RMS= 0.94901E-03 Markov E=    -402.3113270     t=   776865.0
Qu     190827 E=     -402.9212911527 steps=  379 RMS= 0.85271E-03 Markov E=    -402.3113003     t=   776866.0
Qu     190828 E=     -402.5303718486 steps=  350 RMS= 0.91671E-03 Markov E=    -402.9212912     t=   776867.0
Qu     190829 E=     -397.1750580328 steps=  482 RMS= 0.78812E-03 Markov E=    -402.5303718     t=   776868.4
Qu     190830 E=     -389.0760377646 steps=  959 RMS= 0.83190E-03 Markov E=    -402.5303718     t=   776871.6
Qu     190831 E=     -404.2246317487 steps=  452 RMS= 0.83224E-03 Markov E=    -402.5303718     t=   776873.0
Qu     190832 E=     -404.2246483683 steps=  372 RMS= 0.89417E-03 Markov E=    -404.2246317     t=   776874.0
Qu     190833 E=     -402.6129783890 steps=  542 RMS= 0.97075E-03 Markov E=    -404.2246484     t=   776875.7
Qu     190834 E=     -402.6001642184 steps=  495 RMS= 0.92371E-03 Markov E=    -402.6129784     t=   776877.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190835  did not converge
Qu     190835 E=     -400.4901353170 steps=  989 RMS= 0.14354E-02 Markov E=    -402.6001642     t=   776881.0
Qu     190836 E=     -402.6001941018 steps=  360 RMS= 0.79231E-03 Markov E=    -402.6001642     t=   776882.0
Qu     190837 E=     -383.8619774701 steps=  442 RMS= 0.92621E-03 Markov E=    -402.6001941     t=   776883.2
Qu     190838 E=     -402.6002051092 steps=  413 RMS= 0.95603E-03 Markov E=    -402.6001941     t=   776884.4
Qu     190839 E=     -403.4190222655 steps=  527 RMS= 0.66708E-03 Markov E=    -402.6002051     t=   776886.0
Qu     190840 E=     -403.4189228279 steps=  438 RMS= 0.77619E-03 Markov E=    -403.4190223     t=   776887.3
Qu     190841 E=     -403.4345757076 steps=  733 RMS= 0.86212E-03 Markov E=    -403.4189228     t=   776889.9
Qu     190842 E=     -401.6747815302 steps=  485 RMS= 0.91253E-03 Markov E=    -403.4345757     t=   776891.3
Qu     190843 E=     -402.6002058239 steps=  371 RMS= 0.59664E-03 Markov E=    -401.6747815     t=   776892.3
Qu     190844 E=     -404.2919397162 steps=  714 RMS= 0.95990E-03 Markov E=    -402.6002058     t=   776894.7
Qu     190845 E=     -390.9475746876 steps=  773 RMS= 0.85147E-03 Markov E=    -404.2919397     t=   776897.3
Qu     190846 E=     -404.2246010278 steps=  333 RMS= 0.88214E-03 Markov E=    -404.2919397     t=   776898.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190847  did not converge
Qu     190847 E=   407367.4505900210 steps= 6393 RMS= 0.14602E-01 Markov E=    -404.2246010     t=   776927.2
Qu     190848 E=     -382.8974064501 steps=  676 RMS= 0.98148E-03 Markov E=    -404.2246010     t=   776929.3
Qu     190849 E=     -387.9389450517 steps=  648 RMS= 0.94180E-03 Markov E=    -404.2246010     t=   776931.4
Qu     190850 E=     -370.4638011772 steps=  630 RMS= 0.64118E-03 Markov E=    -404.2246010     t=   776933.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     190851 E=     -403.4190302845 steps=  476 RMS= 0.69524E-03 Markov E=    -404.2246010     t=   776934.9
Qu     190852 E=     -404.2246344373 steps=  651 RMS= 0.98279E-03 Markov E=    -403.4190303     t=   776937.1
Qu     190853 E=     -397.8563650049 steps=  706 RMS= 0.75177E-03 Markov E=    -404.2246344     t=   776939.5
Qu     190854 E=     -400.0664117519 steps=  567 RMS= 0.85937E-03 Markov E=    -404.2246344     t=   776941.3
Qu     190855 E=     -382.5391349810 steps=  553 RMS= 0.91909E-03 Markov E=    -404.2246344     t=   776943.0
Qu     190856 E=     -404.2246124754 steps=  397 RMS= 0.98911E-03 Markov E=    -404.2246344     t=   776944.2
Qu     190857 E=     -404.2246233530 steps=  451 RMS= 0.99463E-03 Markov E=    -404.2246125     t=   776945.7
Qu     190858 E=     -395.8701848180 steps=  688 RMS= 0.79978E-03 Markov E=    -404.2246234     t=   776948.5
Qu     190859 E=     -401.8222008127 steps=  530 RMS= 0.82699E-03 Markov E=    -404.2246234     t=   776950.4
Qu     190860 E=     -393.7508753697 steps=  482 RMS= 0.74459E-03 Markov E=    -404.2246234     t=   776952.0
Qu     190861 E=     -404.8738897150 steps=  719 RMS= 0.73538E-03 Markov E=    -404.2246234     t=   776954.9
Qu     190862 E=     -394.7115566130 steps=  566 RMS= 0.98957E-03 Markov E=    -404.8738897     t=   776957.0
Qu     190863 E=     2111.7758850579 steps=  860 RMS= 0.87437E-03 Markov E=    -404.8738897     t=   776960.7
Qu     190864 E=     -404.8738980233 steps=  532 RMS= 0.91848E-03 Markov E=    -404.8738897     t=   776962.5
Qu     190865 E=     -404.6946928110 steps=  459 RMS= 0.78612E-03 Markov E=    -404.8738980     t=   776964.1
Qu     190866 E=     -403.1182277493 steps=  862 RMS= 0.78693E-03 Markov E=    -404.6946928     t=   776967.8
Qu     190867 E=     -398.5440070185 steps=  762 RMS= 0.88563E-03 Markov E=    -403.1182277     t=   776971.0
Qu     190868 E=     -392.0333932982 steps=  717 RMS= 0.99036E-03 Markov E=    -398.5440070     t=   776974.0
WARNING - Quench  190869  did not converge
Qu     190869 E=  1063481.5837995270 steps=10000 RMS= 0.14112     Markov E=    -398.5440070     t=   777029.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190870  did not converge
Qu     190870 E=     -400.6418735996 steps=  987 RMS= 0.95997E-02 Markov E=    -398.5440070     t=   777033.8
Qu     190871 E=     -400.6297676171 steps=  689 RMS= 0.94915E-03 Markov E=    -400.6418736     t=   777036.5
Qu     190872 E=     -380.3699295857 steps=  741 RMS= 0.80809E-03 Markov E=    -400.6297676     t=   777039.5
Qu     190873 E=     -399.3716117338 steps= 1074 RMS= 0.98261E-03 Markov E=    -400.6297676     t=   777044.2
Qu     190874 E=     -398.2460441447 steps=  961 RMS= 0.88843E-03 Markov E=    -399.3716117     t=   777048.3
Qu     190875 E=     -399.3715763750 steps=  627 RMS= 0.83022E-03 Markov E=    -399.3716117     t=   777050.6
Qu     190876 E=     -399.3715754525 steps=  475 RMS= 0.73562E-03 Markov E=    -399.3715764     t=   777052.2
Qu     190877 E=     -393.4958654584 steps=  698 RMS= 0.88534E-03 Markov E=    -399.3715755     t=   777054.9
Qu     190878 E=     -399.9501172904 steps=  436 RMS= 0.88259E-03 Markov E=    -399.3715755     t=   777056.3
Qu     190879 E=     -398.5112999129 steps=  497 RMS= 0.87842E-03 Markov E=    -399.9501173     t=   777058.0
Qu     190880 E=     -381.8388506769 steps=  741 RMS= 0.87569E-03 Markov E=    -399.9501173     t=   777061.1
Qu     190881 E=     -395.0493418689 steps=  800 RMS= 0.87296E-03 Markov E=    -399.9501173     t=   777064.4
WARNING - Quench  190882  did not converge
Qu     190882 E=  1863775.0577398930 steps=10000 RMS=  1.4920     Markov E=    -399.9501173     t=   777117.8
Qu     190883 E=     -399.9763184889 steps=  452 RMS= 0.99360E-03 Markov E=    -399.9501173     t=   777119.3
Qu     190884 E=     2095.6468151003 steps=  820 RMS= 0.80585E-03 Markov E=    -399.9763185     t=   777122.6
Qu     190885 E=     -392.9052744957 steps=  429 RMS= 0.85071E-03 Markov E=    -399.9763185     t=   777124.0
Qu     190886 E=     -390.5873558864 steps=  698 RMS= 0.94521E-03 Markov E=    -399.9763185     t=   777126.7
Qu     190887 E=     -399.9763543376 steps=  506 RMS= 0.94337E-03 Markov E=    -399.9763185     t=   777128.5
Qu     190888 E=     -383.4536952856 steps=  855 RMS= 0.93204E-03 Markov E=    -399.9763543     t=   777132.2
Qu     190889 E=     -400.1754009233 steps=  735 RMS= 0.84367E-03 Markov E=    -399.9763543     t=   777135.2
Qu     190890 E=     -397.6230920567 steps=  436 RMS= 0.96059E-03 Markov E=    -400.1754009     t=   777136.6
Qu     190891 E=     -399.9500910299 steps=  496 RMS= 0.93200E-03 Markov E=    -400.1754009     t=   777138.3
Qu     190892 E=     3288.3224361262 steps=  659 RMS= 0.87544E-03 Markov E=    -399.9500910     t=   777140.8
Qu     190893 E=     -399.9510697385 steps=  680 RMS= 0.73466E-03 Markov E=    -399.9500910     t=   777143.5
Qu     190894 E=     -391.1124839467 steps=  516 RMS= 0.98137E-03 Markov E=    -399.9510697     t=   777145.3
Qu     190895 E=     -399.9501149602 steps=  477 RMS= 0.72622E-03 Markov E=    -399.9510697     t=   777146.9
Qu     190896 E=     3309.0101922719 steps=  890 RMS= 0.93362E-03 Markov E=    -399.9501150     t=   777150.7
Qu     190897 E=     -392.3910996624 steps=  718 RMS= 0.97425E-03 Markov E=    -399.9501150     t=   777153.7
Qu     190898 E=     -395.2675349257 steps=  621 RMS= 0.99880E-03 Markov E=    -399.9501150     t=   777156.0
Qu     190899 E=     -399.9500839278 steps=  460 RMS= 0.69077E-03 Markov E=    -399.9501150     t=   777157.5
Qu     190900 E=     -394.9303551103 steps=  489 RMS= 0.98330E-03 Markov E=    -399.9500839     t=   777159.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     190901 E=     -398.5113042507 steps=  568 RMS= 0.89997E-03 Markov E=    -399.9500839     t=   777161.3
Qu     190902 E=     -401.5141157238 steps=  643 RMS= 0.84410E-03 Markov E=    -399.9500839     t=   777163.9
Qu     190903 E=     -399.9664618143 steps=  660 RMS= 0.88469E-03 Markov E=    -401.5141157     t=   777166.5
Qu     190904 E=     -401.5141096727 steps=  436 RMS= 0.92152E-03 Markov E=    -401.5141157     t=   777167.8
Qu     190905 E=     -401.5141089499 steps=  451 RMS= 0.97590E-03 Markov E=    -401.5141097     t=   777169.3
Qu     190906 E=     -401.5141201526 steps=  450 RMS= 0.82270E-03 Markov E=    -401.5141089     t=   777170.8
Qu     190907 E=     -394.9335372999 steps=  674 RMS= 0.97203E-03 Markov E=    -401.5141202     t=   777173.5
Qu     190908 E=     -379.3981049698 steps=  704 RMS= 0.89686E-03 Markov E=    -401.5141202     t=   777176.3
Qu     190909 E=     -398.2347523913 steps=  671 RMS= 0.96911E-03 Markov E=    -401.5141202     t=   777178.9
Qu     190910 E=     -397.1254200441 steps=  698 RMS= 0.91053E-03 Markov E=    -401.5141202     t=   777181.6
Qu     190911 E=     -401.5141125371 steps=  416 RMS= 0.97444E-03 Markov E=    -401.5141202     t=   777182.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190912  did not converge
Qu     190912 E=   148718.9775529378 steps= 4916 RMS= 0.40645E-02 Markov E=    -401.5141125     t=   777209.2
Qu     190913 E=     -400.1701395145 steps=  597 RMS= 0.76855E-03 Markov E=    -401.5141125     t=   777211.4
Qu     190914 E=     -400.2665116559 steps=  598 RMS= 0.99147E-03 Markov E=    -400.1701395     t=   777213.7
Qu     190915 E=     -401.8463940221 steps=  890 RMS= 0.87658E-03 Markov E=    -400.2665117     t=   777217.6
Qu     190916 E=     -400.1650549984 steps=  366 RMS= 0.79739E-03 Markov E=    -401.8463940     t=   777218.6
Qu     190917 E=     -401.8463835782 steps=  375 RMS= 0.71862E-03 Markov E=    -401.8463940     t=   777219.8
Qu     190918 E=     -401.9424831634 steps=  654 RMS= 0.85691E-03 Markov E=    -401.8463836     t=   777222.3
Qu     190919 E=     -401.8463859559 steps=  432 RMS= 0.93650E-03 Markov E=    -401.9424832     t=   777223.7
Qu     190920 E=     -401.8463969107 steps=  476 RMS= 0.88245E-03 Markov E=    -401.8463860     t=   777225.2
Qu     190921 E=     -401.8464089665 steps=  550 RMS= 0.85692E-03 Markov E=    -401.8463969     t=   777227.2
Qu     190922 E=     -400.1658435605 steps=  655 RMS= 0.94723E-03 Markov E=    -401.8464090     t=   777229.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190923  did not converge
Qu     190923 E=  6376414.9119003240 steps= 4744 RMS= 0.22128     Markov E=    -401.8464090     t=   777255.4
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
WARNING - Quench  190924  did not converge
Qu     190924 E=  1023430.6409977580 steps=10000 RMS= 0.49800     Markov E=    -401.8464090     t=   777309.6
Qu     190925 E=     -397.0964049381 steps=  428 RMS= 0.91289E-03 Markov E=    -401.8464090     t=   777310.9
Qu     190926 E=     -399.7473523055 steps=  412 RMS= 0.91685E-03 Markov E=    -401.8464090     t=   777312.2
Qu     190927 E=     -401.8463280212 steps=  326 RMS= 0.95163E-03 Markov E=    -401.8464090     t=   777313.1
Qu     190928 E=     -401.5141180320 steps=  609 RMS= 0.91786E-03 Markov E=    -401.8463280     t=   777315.5
Qu     190929 E=     -388.4144890054 steps=  762 RMS= 0.75710E-03 Markov E=    -401.5141180     t=   777318.7
Qu     190930 E=     -389.7709981365 steps=  642 RMS= 0.70689E-03 Markov E=    -401.5141180     t=   777321.2
Qu     190931 E=     -396.0687116606 steps=  803 RMS= 0.78050E-03 Markov E=    -401.5141180     t=   777324.6
Qu     190932 E=     -386.8151057235 steps=  673 RMS= 0.94644E-03 Markov E=    -401.5141180     t=   777327.2
Qu     190933 E=     -398.4572671658 steps=  736 RMS= 0.81111E-03 Markov E=    -401.5141180     t=   777330.2
Qu     190934 E=     -392.8200027289 steps=  630 RMS= 0.77050E-03 Markov E=    -398.4572672     t=   777332.5
Qu     190935 E=     -401.5141124391 steps=  422 RMS= 0.88583E-03 Markov E=    -398.4572672     t=   777333.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190936  did not converge
Qu     190936 E=   426674.1990517977 steps= 9676 RMS= 0.95769E-02 Markov E=    -401.5141124     t=   777387.7
Qu     190937 E=     -398.4478952180 steps=  480 RMS= 0.98406E-03 Markov E=    -401.5141124     t=   777389.3
Qu     190938 E=     -400.0606400090 steps=  353 RMS= 0.93144E-03 Markov E=    -401.5141124     t=   777390.3
Qu     190939 E=     -376.9837433005 steps=  702 RMS= 0.95503E-03 Markov E=    -400.0606400     t=   777392.9
Qu     190940 E=     -397.6436842570 steps=  414 RMS= 0.94950E-03 Markov E=    -400.0606400     t=   777394.2
Qu     190941 E=     -393.2930889328 steps=  535 RMS= 0.94300E-03 Markov E=    -400.0606400     t=   777396.1
Qu     190942 E=     -388.6030760672 steps=  723 RMS= 0.96363E-03 Markov E=    -400.0606400     t=   777399.0
Qu     190943 E=     -391.3507082667 steps=  460 RMS= 0.85892E-03 Markov E=    -400.0606400     t=   777400.6
Qu     190944 E=     -395.0596526418 steps=  474 RMS= 0.84023E-03 Markov E=    -400.0606400     t=   777402.2
Qu     190945 E=     -400.0606770487 steps=  768 RMS= 0.93287E-03 Markov E=    -400.0606400     t=   777405.4
Qu     190946 E=     -398.4412628428 steps=  383 RMS= 0.83359E-03 Markov E=    -400.0606770     t=   777406.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190947  did not converge
Qu     190947 E=  1644853.6800776170 steps= 8368 RMS= 0.28059E-01 Markov E=    -400.0606770     t=   777453.0
Qu     190948 E=     -400.0606699826 steps=  338 RMS= 0.75634E-03 Markov E=    -400.0606770     t=   777453.9
Qu     190949 E=     -393.6727776053 steps=  712 RMS= 0.95824E-03 Markov E=    -400.0606700     t=   777456.8
Qu     190950 E=     -398.3070583981 steps=  436 RMS= 0.95000E-03 Markov E=    -400.0606700     t=   777458.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190951  did not converge
Qu     190951 E=   419327.7368902997 steps= 7035 RMS= 0.74325E-02 Markov E=    -400.0606700     t=   777495.9
WARNING - Quench  190952  did not converge
Qu     190952 E=  1250977.9804328330 steps=10000 RMS= 0.19461     Markov E=    -400.0606700     t=   777550.9
Qu     190953 E=     -378.6894907422 steps=  645 RMS= 0.84990E-03 Markov E=    -400.0606700     t=   777553.3
Qu     190954 E=     -398.5981041742 steps=  467 RMS= 0.81643E-03 Markov E=    -400.0606700     t=   777554.8
Qu     190955 E=     -400.0795424843 steps=  342 RMS= 0.76976E-03 Markov E=    -400.0606700     t=   777555.8
Qu     190956 E=     -398.9290877395 steps=  693 RMS= 0.84799E-03 Markov E=    -400.0795425     t=   777558.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190957  did not converge
Qu     190957 E=   421108.0732794185 steps=   97 RMS=  544.76     Markov E=    -398.9290877     t=   777559.5
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     190958 E=     1180.0990777508 steps=  612 RMS= 0.88592E-03 Markov E=    -398.9290877     t=   777561.8
Qu     190959 E=     -399.4694181197 steps=  613 RMS= 0.97381E-03 Markov E=    -398.9290877     t=   777564.1
Qu     190960 E=     -395.4967844696 steps=  641 RMS= 0.60212E-03 Markov E=    -399.4694181     t=   777566.5
Qu     190961 E=     -388.1685668503 steps=  442 RMS= 0.82377E-03 Markov E=    -399.4694181     t=   777567.9
Qu     190962 E=     -397.1766299928 steps=  453 RMS= 0.62660E-03 Markov E=    -399.4694181     t=   777569.4
Qu     190963 E=     -401.4307106936 steps=  326 RMS= 0.94598E-03 Markov E=    -399.4694181     t=   777570.3
Qu     190964 E=     -397.5038817444 steps=  709 RMS= 0.74250E-03 Markov E=    -401.4307107     t=   777573.0
Qu     190965 E=     3291.8969002371 steps=  948 RMS= 0.94853E-03 Markov E=    -401.4307107     t=   777577.1
Qu     190966 E=     -389.5691827832 steps=  861 RMS= 0.93552E-03 Markov E=    -401.4307107     t=   777580.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190967  did not converge
Qu     190967 E=   419323.0152351308 steps= 7321 RMS= 0.13030E-02 Markov E=    -401.4307107     t=   777620.9
Qu     190968 E=     -395.7300101923 steps=  833 RMS= 0.79105E-03 Markov E=    -401.4307107     t=   777624.2
Qu     190969 E=     -403.1124041408 steps=  354 RMS= 0.91082E-03 Markov E=    -401.4307107     t=   777625.2
Qu     190970 E=     -379.6997337555 steps=  771 RMS= 0.78211E-03 Markov E=    -403.1124041     t=   777628.3
Qu     190971 E=     -379.2270732277 steps=  477 RMS= 0.83010E-03 Markov E=    -403.1124041     t=   777629.8
Qu     190972 E=     -396.3449531969 steps=  842 RMS= 0.50336E-03 Markov E=    -403.1124041     t=   777633.3
Qu     190973 E=     -376.1079135471 steps=  812 RMS= 0.74360E-03 Markov E=    -403.1124041     t=   777636.6
Qu     190974 E=     -396.0046704327 steps=  527 RMS= 0.88114E-03 Markov E=    -403.1124041     t=   777638.4
Qu     190975 E=     -402.3299377910 steps=  612 RMS= 0.82231E-03 Markov E=    -403.1124041     t=   777640.8
Qu     190976 E=     -402.3299306386 steps=  365 RMS= 0.95828E-03 Markov E=    -402.3299378     t=   777641.8
Qu     190977 E=     -386.5536457793 steps=  878 RMS= 0.83486E-03 Markov E=    -402.3299306     t=   777645.4
Qu     190978 E=     -397.5268596409 steps=  660 RMS= 0.59268E-03 Markov E=    -402.3299306     t=   777648.0
Qu     190979 E=     -402.3326203025 steps=  679 RMS= 0.93305E-03 Markov E=    -402.3299306     t=   777650.7
Qu     190980 E=     -402.3299265886 steps=  381 RMS= 0.81708E-03 Markov E=    -402.3326203     t=   777651.9
Qu     190981 E=     -400.6591319993 steps=  456 RMS= 0.78102E-03 Markov E=    -402.3299266     t=   777653.3
Qu     190982 E=     -402.3299339218 steps=  497 RMS= 0.85701E-03 Markov E=    -402.3299266     t=   777655.0
Qu     190983 E=     -396.9420343159 steps=  872 RMS= 0.82721E-03 Markov E=    -402.3299339     t=   777658.7
Qu     190984 E=     -399.9140775320 steps=  482 RMS= 0.89546E-03 Markov E=    -402.3299339     t=   777660.3
Qu     190985 E=     -399.9152908416 steps=  592 RMS= 0.97622E-03 Markov E=    -399.9140775     t=   777662.5
Qu     190986 E=     -399.9140604670 steps=  396 RMS= 0.97829E-03 Markov E=    -399.9152908     t=   777663.6
Qu     190987 E=     -399.9140414199 steps=  404 RMS= 0.97432E-03 Markov E=    -399.9140605     t=   777664.9
WARNING - Quench  190988  did not converge
Qu     190988 E=  1248560.6085475550 steps=10000 RMS=  7.4977     Markov E=    -399.9140414     t=   777719.2
Qu     190989 E=     -399.9198127544 steps=  561 RMS= 0.98383E-03 Markov E=    -399.9140414     t=   777721.2
Qu     190990 E=     -399.3951223993 steps=  601 RMS= 0.75589E-03 Markov E=    -399.9198128     t=   777723.5
Qu     190991 E=     -399.3950848609 steps=  323 RMS= 0.89415E-03 Markov E=    -399.3951224     t=   777724.4
Qu     190992 E=     -409.4611153316 steps=  477 RMS= 0.84204E-03 Markov E=    -399.3950849     t=   777725.9
Qu     190993 E=     -403.1739947678 steps=  396 RMS= 0.97558E-03 Markov E=    -409.4611153     t=   777727.1
Qu     190994 E=     -407.5920914407 steps=  616 RMS= 0.85703E-03 Markov E=    -409.4611153     t=   777729.5
Qu     190995 E=     -396.5374700821 steps=  786 RMS= 0.78282E-03 Markov E=    -409.4611153     t=   777732.7
Qu     190996 E=     -398.5136088955 steps=  612 RMS= 0.91795E-03 Markov E=    -409.4611153     t=   777734.9
WARNING - Quench  190997  did not converge
Qu     190997 E=  1011019.9504794930 steps=10000 RMS= 0.49884E-01 Markov E=    -409.4611153     t=   777789.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  190998  did not converge
Qu     190998 E=   418578.1297681374 steps= 4168 RMS= 0.67795E-02 Markov E=    -409.4611153     t=   777811.4
Qu     190999 E=     4571.2385816607 steps=  884 RMS= 0.92204E-03 Markov E=    -409.4611153     t=   777815.1
Qu     191000 E=     -397.4056021198 steps=  371 RMS= 0.95783E-03 Markov E=    -409.4611153     t=   777816.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     191001 E=     -393.1873489139 steps=  594 RMS= 0.93639E-03 Markov E=    -409.4611153     t=   777818.5
Qu     191002 E=     -409.4616025692 steps=  435 RMS= 0.86888E-03 Markov E=    -409.4611153     t=   777819.8
Qu     191003 E=     -382.5036481266 steps=  796 RMS= 0.95907E-03 Markov E=    -409.4616026     t=   777823.0
Qu     191004 E=     -409.4610993978 steps=  459 RMS= 0.97421E-03 Markov E=    -409.4616026     t=   777824.5
Qu     191005 E=     -393.3074086462 steps=  702 RMS= 0.76812E-03 Markov E=    -409.4610994     t=   777827.3
Qu     191006 E=     -407.3368725738 steps=  428 RMS= 0.66773E-03 Markov E=    -409.4610994     t=   777828.7
Qu     191007 E=     -407.3368509811 steps=  434 RMS= 0.91047E-03 Markov E=    -407.3368726     t=   777830.1
WARNING - Quench  191008  did not converge
Qu     191008 E=  1266131.2053109480 steps=10000 RMS= 0.41372     Markov E=    -407.3368510     t=   777883.9
Qu     191009 E=     -404.8713642412 steps=  335 RMS= 0.85183E-03 Markov E=    -407.3368510     t=   777884.9
Qu     191010 E=     -405.2962823807 steps=  618 RMS= 0.87408E-03 Markov E=    -407.3368510     t=   777887.2
Qu     191011 E=     -407.3368577718 steps=  348 RMS= 0.86330E-03 Markov E=    -405.2962824     t=   777888.2
Qu     191012 E=     -408.1610295111 steps=  379 RMS= 0.99198E-03 Markov E=    -407.3368578     t=   777889.3
Qu     191013 E=     -408.1610180936 steps=  469 RMS= 0.96461E-03 Markov E=    -408.1610295     t=   777890.9
Qu     191014 E=     -397.8274471075 steps=  634 RMS= 0.74356E-03 Markov E=    -408.1610181     t=   777893.3
Qu     191015 E=     -401.0734154388 steps=  499 RMS= 0.85736E-03 Markov E=    -408.1610181     t=   777895.0
Qu     191016 E=     -392.5055461864 steps=  837 RMS= 0.97831E-03 Markov E=    -408.1610181     t=   777898.4
WARNING - Quench  191017  did not converge
Qu     191017 E=  1063705.8084434860 steps=10000 RMS= 0.68224     Markov E=    -408.1610181     t=   777954.0
Qu     191018 E=     -407.2704473951 steps=  337 RMS= 0.96588E-03 Markov E=    -408.1610181     t=   777955.0
Qu     191019 E=     -399.7353210262 steps=  598 RMS= 0.75650E-03 Markov E=    -408.1610181     t=   777957.2
Qu     191020 E=     -390.4982237373 steps=  829 RMS= 0.94199E-03 Markov E=    -408.1610181     t=   777960.5
Qu     191021 E=     -400.8230529663 steps=  566 RMS= 0.90208E-03 Markov E=    -408.1610181     t=   777962.6
Qu     191022 E=     -400.6787445393 steps=  727 RMS= 0.99775E-03 Markov E=    -408.1610181     t=   777965.5
Qu     191023 E=     -402.4102570600 steps=  877 RMS= 0.77143E-03 Markov E=    -408.1610181     t=   777969.2
Qu     191024 E=     -380.8338684905 steps=  568 RMS= 0.98055E-03 Markov E=    -408.1610181     t=   777971.2
Qu     191025 E=     -390.8800177009 steps=  639 RMS= 0.76004E-03 Markov E=    -408.1610181     t=   777973.6
Qu     191026 E=     -408.1610330071 steps=  419 RMS= 0.97944E-03 Markov E=    -408.1610181     t=   777974.9
Qu     191027 E=     -398.5468904592 steps=  636 RMS= 0.82855E-03 Markov E=    -408.1610330     t=   777977.3
Qu     191028 E=     -406.4141041369 steps=  482 RMS= 0.97044E-03 Markov E=    -408.1610330     t=   777978.9
Qu     191029 E=     -391.5938889139 steps=  544 RMS= 0.80192E-03 Markov E=    -408.1610330     t=   777980.8
Qu     191030 E=     -408.1610328934 steps=  447 RMS= 0.83036E-03 Markov E=    -408.1610330     t=   777982.3
Qu     191031 E=     -408.1610214605 steps=  366 RMS= 0.90798E-03 Markov E=    -408.1610329     t=   777983.3
Qu     191032 E=     -408.1610268557 steps=  372 RMS= 0.95066E-03 Markov E=    -408.1610215     t=   777984.4
Qu     191033 E=     -408.1649651824 steps=  679 RMS= 0.87495E-03 Markov E=    -408.1610269     t=   777987.0
Qu     191034 E=     -400.4169635678 steps=  784 RMS= 0.86296E-03 Markov E=    -408.1649652     t=   777990.1
Qu     191035 E=     -406.4131008320 steps=  733 RMS= 0.83624E-03 Markov E=    -408.1649652     t=   777993.0
Qu     191036 E=     -408.1610221241 steps=  366 RMS= 0.99121E-03 Markov E=    -408.1649652     t=   777994.1
Qu     191037 E=     -399.5415616136 steps=  467 RMS= 0.86552E-03 Markov E=    -408.1610221     t=   777995.6
Qu     191038 E=     -393.2834949002 steps=  578 RMS= 0.92693E-03 Markov E=    -408.1610221     t=   777997.7
Qu     191039 E=     -384.4323209640 steps=  733 RMS= 0.69224E-03 Markov E=    -408.1610221     t=   778000.6
Qu     191040 E=     -408.1610429695 steps=  439 RMS= 0.95763E-03 Markov E=    -408.1610221     t=   778002.0
Qu     191041 E=     -408.1618192179 steps=  495 RMS= 0.73105E-03 Markov E=    -408.1610430     t=   778003.6
Qu     191042 E=     -391.0983782380 steps=  803 RMS= 0.99953E-03 Markov E=    -408.1618192     t=   778006.9
Qu     191043 E=     -408.1610436157 steps=  614 RMS= 0.85768E-03 Markov E=    -408.1618192     t=   778009.3
Qu     191044 E=     -407.1841106190 steps=  554 RMS= 0.91606E-03 Markov E=    -408.1610436     t=   778011.3
Qu     191045 E=     -408.1610186445 steps=  310 RMS= 0.95803E-03 Markov E=    -408.1610436     t=   778012.2
Qu     191046 E=     -407.3482170680 steps=  680 RMS= 0.87578E-03 Markov E=    -408.1610186     t=   778014.8
Qu     191047 E=     -385.0928321415 steps=  729 RMS= 0.97497E-03 Markov E=    -408.1610186     t=   778017.7
Qu     191048 E=     -407.2704639322 steps=  384 RMS= 0.95642E-03 Markov E=    -408.1610186     t=   778018.8
Qu     191049 E=     -398.9686917802 steps=  661 RMS= 0.99874E-03 Markov E=    -408.1610186     t=   778021.4
Qu     191050 E=     -409.4611021323 steps=  620 RMS= 0.78713E-03 Markov E=    -408.1610186     t=   778023.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
WARNING - Quench  191051  did not converge
Qu     191051 E=  2505594.1768057180 steps=10000 RMS= 0.54853     Markov E=    -409.4611021     t=   778078.2
Qu     191052 E=     -407.5809641491 steps=  531 RMS= 0.64111E-03 Markov E=    -409.4611021     t=   778080.1
Qu     191053 E=     -407.5809640903 steps=  489 RMS= 0.80033E-03 Markov E=    -409.4611021     t=   778081.8
Qu     191054 E=     -384.4687308131 steps=  834 RMS= 0.75077E-03 Markov E=    -409.4611021     t=   778085.2
Qu     191055 E=     -388.1794138124 steps=  819 RMS= 0.86056E-03 Markov E=    -409.4611021     t=   778088.6
Qu     191056 E=     -396.0775354654 steps= 1088 RMS= 0.98707E-03 Markov E=    -409.4611021     t=   778093.5
Qu     191057 E=     -407.6477515417 steps=  468 RMS= 0.99332E-03 Markov E=    -409.4611021     t=   778095.1
Qu     191058 E=     -404.0698496186 steps=  584 RMS= 0.97478E-03 Markov E=    -409.4611021     t=   778097.3
Qu     191059 E=     -407.2168399098 steps=  643 RMS= 0.74375E-03 Markov E=    -409.4611021     t=   778099.9
Qu     191060 E=     -409.4611130406 steps=  535 RMS= 0.97343E-03 Markov E=    -409.4611021     t=   778101.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191061  did not converge
Qu     191061 E=   429779.2327863658 steps= 6685 RMS= 0.44541E-02 Markov E=    -409.4611130     t=   778136.4
Qu     191062 E=     -380.3505044411 steps=  640 RMS= 0.62418E-03 Markov E=    -409.4611130     t=   778138.7
Qu     191063 E=     -405.2949358663 steps=  501 RMS= 0.88481E-03 Markov E=    -409.4611130     t=   778140.4
Qu     191064 E=     -402.2607594009 steps=  831 RMS= 0.95309E-03 Markov E=    -409.4611130     t=   778143.8
Qu     191065 E=     -392.7318684370 steps=  745 RMS= 0.98143E-03 Markov E=    -409.4611130     t=   778146.8
Qu     191066 E=     -397.2452232608 steps=  799 RMS= 0.84202E-03 Markov E=    -409.4611130     t=   778150.1
Qu     191067 E=     -406.0894111078 steps=  480 RMS= 0.93130E-03 Markov E=    -409.4611130     t=   778151.7
Qu     191068 E=     -401.1283213974 steps=  541 RMS= 0.99249E-03 Markov E=    -406.0894111     t=   778153.6
Qu     191069 E=     -403.3228243342 steps=  722 RMS= 0.77091E-03 Markov E=    -406.0894111     t=   778156.4
Qu     191070 E=     -401.1562043459 steps=  600 RMS= 0.80070E-03 Markov E=    -406.0894111     t=   778158.6
Qu     191071 E=     -402.7911289869 steps=  765 RMS= 0.69855E-03 Markov E=    -406.0894111     t=   778161.7
Qu     191072 E=     -406.1436622833 steps=  712 RMS= 0.74738E-03 Markov E=    -406.0894111     t=   778164.6
Qu     191073 E=     -408.3106427550 steps=  632 RMS= 0.87028E-03 Markov E=    -406.1436623     t=   778167.0
Qu     191074 E=     -387.7122924117 steps=  934 RMS= 0.86013E-03 Markov E=    -408.3106428     t=   778171.1
Qu     191075 E=     -408.2989988361 steps=  705 RMS= 0.89349E-03 Markov E=    -408.3106428     t=   778174.0
Qu     191076 E=     -408.2989907045 steps=  494 RMS= 0.94286E-03 Markov E=    -408.2989988     t=   778175.7
WARNING - Quench  191077  did not converge
Qu     191077 E=  1068582.3001703910 steps=10000 RMS= 0.37529     Markov E=    -408.2989907     t=   778229.7
Qu     191078 E=     -389.6446557538 steps=  754 RMS= 0.72751E-03 Markov E=    -408.2989907     t=   778232.8
Qu     191079 E=     -394.3661530456 steps=  847 RMS= 0.90685E-03 Markov E=    -408.2989907     t=   778236.3
Qu     191080 E=     -395.6156676011 steps= 1194 RMS= 0.83569E-03 Markov E=    -408.2989907     t=   778241.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191081  did not converge
Qu     191081 E=   414427.5575475246 steps= 7297 RMS= 0.53649E-02 Markov E=    -408.2989907     t=   778281.2
Qu     191082 E=     -383.7715557996 steps=  800 RMS= 0.89547E-03 Markov E=    -408.2989907     t=   778284.4
Qu     191083 E=     -385.0969901839 steps=  708 RMS= 0.80776E-03 Markov E=    -408.2989907     t=   778287.2
Qu     191084 E=     2091.2431026596 steps=  927 RMS= 0.80195E-03 Markov E=    -408.2989907     t=   778291.2
Qu     191085 E=     -394.0807938651 steps=  826 RMS= 0.95063E-03 Markov E=    -408.2989907     t=   778294.6
Qu     191086 E=     2113.0998758349 steps=  922 RMS= 0.58107E-03 Markov E=    -408.2989907     t=   778298.4
Qu     191087 E=     -402.8892894181 steps=  774 RMS= 0.84157E-03 Markov E=    -408.2989907     t=   778301.5
Qu     191088 E=     -408.2990070149 steps=  568 RMS= 0.82883E-03 Markov E=    -408.2989907     t=   778303.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191089  did not converge
Qu     191089 E=   401935.4312458868 steps= 9315 RMS= 0.68442E-02 Markov E=    -408.2990070     t=   778354.5
Qu     191090 E=     2971.8224786581 steps=  797 RMS= 0.72027E-03 Markov E=    -408.2990070     t=   778357.8
Qu     191091 E=     -408.2989846760 steps=  297 RMS= 0.90023E-03 Markov E=    -408.2990070     t=   778358.6
Qu     191092 E=     -401.8490079608 steps=  935 RMS= 0.73893E-03 Markov E=    -408.2989847     t=   778362.5
Qu     191093 E=     -379.7588043883 steps=  773 RMS= 0.81080E-03 Markov E=    -408.2989847     t=   778365.5
Qu     191094 E=     -398.0835750355 steps=  565 RMS= 0.93355E-03 Markov E=    -408.2989847     t=   778367.6
Qu     191095 E=     -398.0834847671 steps=  616 RMS= 0.91634E-03 Markov E=    -408.2989847     t=   778369.9
Qu     191096 E=     2922.0138404173 steps=  623 RMS= 0.75587E-03 Markov E=    -408.2989847     t=   778372.3
Qu     191097 E=     -406.1437354002 steps=  662 RMS= 0.81749E-03 Markov E=    -408.2989847     t=   778374.9
Qu     191098 E=     -402.8870575312 steps=  487 RMS= 0.84581E-03 Markov E=    -408.2989847     t=   778376.5
Qu     191099 E=     -408.4175845171 steps=  923 RMS= 0.67914E-03 Markov E=    -408.2989847     t=   778380.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191100  did not converge
Qu     191100 E=  1455095.4211979170 steps= 9011 RMS= 0.12804     Markov E=    -408.4175845     t=   778428.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     191101 E=     -395.4874760326 steps=  763 RMS= 0.99720E-03 Markov E=    -408.4175845     t=   778431.5
Qu     191102 E=     -406.7705153829 steps=  556 RMS= 0.71564E-03 Markov E=    -408.4175845     t=   778433.4
newres> Moving current best minimum to position      2 in the AVOID list E=    -411.6514803    
newres> Energy has not improved since step   186101 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     191103 E=     -387.3610149869 steps=  991 RMS= 0.88131E-03 Markov E=    -408.4175718     t=   778439.6
Qu     191104 E=     -403.5190070834 steps=  616 RMS= 0.84660E-03 Markov E=    -408.4175718     t=   778441.9
Qu     191105 E=     -369.0642630173 steps=  738 RMS= 0.99297E-03 Markov E=    -408.4175718     t=   778444.9
Qu     191106 E=     -395.4325353471 steps=  643 RMS= 0.93896E-03 Markov E=    -408.4175718     t=   778447.3
Qu     191107 E=     -409.0417884561 steps=  699 RMS= 0.98509E-03 Markov E=    -408.4175718     t=   778449.7
Qu     191108 E=     -389.7205726298 steps=  452 RMS= 0.98830E-03 Markov E=    -409.0417885     t=   778450.9
Qu     191109 E=     -409.0417615759 steps=  292 RMS= 0.92647E-03 Markov E=    -409.0417885     t=   778451.6
Qu     191110 E=     -383.8576436682 steps=  894 RMS= 0.97502E-03 Markov E=    -409.0417616     t=   778454.7
Qu     191111 E=     -409.0417872369 steps=  530 RMS= 0.85871E-03 Markov E=    -409.0417616     t=   778456.4
Qu     191112 E=     -399.7903192643 steps=  400 RMS= 0.86701E-03 Markov E=    -409.0417872     t=   778457.5
Qu     191113 E=     -377.9353416949 steps= 1055 RMS= 0.90142E-03 Markov E=    -409.0417872     t=   778461.0
Qu     191114 E=     -396.5514337293 steps=  829 RMS= 0.92408E-03 Markov E=    -409.0417872     t=   778463.9
Qu     191115 E=     -393.7713747964 steps=  593 RMS= 0.99839E-03 Markov E=    -409.0417872     t=   778465.8
Qu     191116 E=     -383.8225551723 steps=  770 RMS= 0.79971E-03 Markov E=    -409.0417872     t=   778468.3
Qu     191117 E=     -396.4573059617 steps=  498 RMS= 0.75393E-03 Markov E=    -409.0417872     t=   778469.8
Qu     191118 E=     -404.2887359344 steps=  758 RMS= 0.82092E-03 Markov E=    -409.0417872     t=   778472.4
Qu     191119 E=     -396.6959031270 steps=  872 RMS= 0.66456E-03 Markov E=    -409.0417872     t=   778475.5
Qu     191120 E=     -398.2950857715 steps=  521 RMS= 0.94848E-03 Markov E=    -409.0417872     t=   778477.0
Qu     191121 E=     -402.3873218555 steps=  585 RMS= 0.94811E-03 Markov E=    -409.0417872     t=   778478.9
Qu     191122 E=     -408.7856046224 steps=  516 RMS= 0.83025E-03 Markov E=    -409.0417872     t=   778480.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191123  did not converge
Qu     191123 E=  1396904.3401866740 steps= 9286 RMS= 0.68763E-01 Markov E=    -408.7856046     t=   778521.8
Qu     191124 E=     -408.8696301595 steps=  646 RMS= 0.86033E-03 Markov E=    -408.7856046     t=   778524.0
Qu     191125 E=     -403.7370510876 steps=  473 RMS= 0.82022E-03 Markov E=    -408.8696302     t=   778525.3
Qu     191126 E=     -397.0316088815 steps=  850 RMS= 0.85542E-03 Markov E=    -408.8696302     t=   778528.3
Qu     191127 E=     -408.8090123207 steps=  399 RMS= 0.92816E-03 Markov E=    -408.8696302     t=   778529.4
Qu     191128 E=     -404.3035961290 steps=  412 RMS= 0.91467E-03 Markov E=    -408.8090123     t=   778530.5
Qu     191129 E=     -389.6801637358 steps=  657 RMS= 0.96878E-03 Markov E=    -408.8090123     t=   778532.7
Qu     191130 E=     -401.3708932932 steps=  884 RMS= 0.94786E-03 Markov E=    -408.8090123     t=   778535.8
Qu     191131 E=     -389.3361135058 steps=  605 RMS= 0.81103E-03 Markov E=    -408.8090123     t=   778537.8
Qu     191132 E=     -396.9860040674 steps=  647 RMS= 0.89013E-03 Markov E=    -408.8090123     t=   778539.9
Qu     191133 E=     -402.7517939342 steps=  424 RMS= 0.94402E-03 Markov E=    -408.8090123     t=   778541.1
Qu     191134 E=     -403.7310775961 steps=  361 RMS= 0.99544E-03 Markov E=    -408.8090123     t=   778542.0
Qu     191135 E=     -403.7492097376 steps=  641 RMS= 0.84312E-03 Markov E=    -408.8090123     t=   778544.1
Qu     191136 E=     -396.6070632102 steps=  611 RMS= 0.85173E-03 Markov E=    -408.8090123     t=   778546.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191137  did not converge
Qu     191137 E=   419038.2993076510 steps= 8588 RMS= 0.21946E-02 Markov E=    -408.8090123     t=   778583.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191138  did not converge
Qu     191138 E=     -391.3846028463 steps=  986 RMS= 0.14024E-02 Markov E=    -408.8090123     t=   778587.2
Qu     191139 E=     -389.5910753404 steps=  634 RMS= 0.90366E-03 Markov E=    -408.8090123     t=   778589.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191140  did not converge
Qu     191140 E=   418581.0145789537 steps= 4914 RMS= 0.48355E-02 Markov E=    -408.8090123     t=   778611.2
Qu     191141 E=     -403.7370555973 steps=  456 RMS= 0.85128E-03 Markov E=    -408.8090123     t=   778612.6
Qu     191142 E=     -394.2321139153 steps=  519 RMS= 0.83990E-03 Markov E=    -408.8090123     t=   778614.1
Qu     191143 E=     -408.8089997531 steps=  493 RMS= 0.75796E-03 Markov E=    -408.8090123     t=   778615.6
Qu     191144 E=     -406.8228077626 steps=  377 RMS= 0.85496E-03 Markov E=    -408.8089998     t=   778616.6
Qu     191145 E=     -402.7517204606 steps=  382 RMS= 0.99846E-03 Markov E=    -408.8089998     t=   778617.6
Qu     191146 E=     -408.7962238889 steps=  653 RMS= 0.86727E-03 Markov E=    -408.8089998     t=   778619.7
Qu     191147 E=     -403.7493132715 steps=  583 RMS= 0.94553E-03 Markov E=    -408.7962239     t=   778621.6
Qu     191148 E=     -400.0757868863 steps=  549 RMS= 0.66685E-03 Markov E=    -408.7962239     t=   778623.3
Qu     191149 E=     -408.8090122063 steps=  437 RMS= 0.89952E-03 Markov E=    -408.7962239     t=   778624.5
Qu     191150 E=     -403.2620689200 steps=  662 RMS= 0.86924E-03 Markov E=    -408.8090122     t=   778626.7
Acceptance ratio for previous     50 steps=  0.2041  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     191151 E=     -402.7518050092 steps=  386 RMS= 0.76282E-03 Markov E=    -408.8090122     t=   778627.7
Qu     191152 E=     -406.2536357524 steps=  499 RMS= 0.95552E-03 Markov E=    -408.8090122     t=   778629.2
Qu     191153 E=     2926.1899249079 steps=  435 RMS= 0.86848E-03 Markov E=    -408.8090122     t=   778630.5
Qu     191154 E=     -394.0747127101 steps=  910 RMS= 0.67326E-03 Markov E=    -408.8090122     t=   778633.7
Qu     191155 E=     -399.6799625478 steps=  781 RMS= 0.94868E-03 Markov E=    -408.8090122     t=   778636.4
Qu     191156 E=     -389.0830139395 steps=  550 RMS= 0.81258E-03 Markov E=    -408.8090122     t=   778638.5
Qu     191157 E=     -395.6129602199 steps=  805 RMS= 0.95792E-03 Markov E=    -408.8090122     t=   778641.7
Qu     191158 E=     -391.9152213651 steps=  576 RMS= 0.64060E-03 Markov E=    -408.8090122     t=   778643.9
Qu     191159 E=     -396.8823402473 steps=  687 RMS= 0.87801E-03 Markov E=    -408.8090122     t=   778646.6
Qu     191160 E=     -401.6292148487 steps=  558 RMS= 0.98253E-03 Markov E=    -408.8090122     t=   778648.6
Qu     191161 E=     -402.7518212579 steps=  392 RMS= 0.90651E-03 Markov E=    -408.8090122     t=   778649.8
Qu     191162 E=     -408.8089938810 steps=  447 RMS= 0.98782E-03 Markov E=    -408.8090122     t=   778651.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191163  did not converge
Qu     191163 E=   406931.4690106104 steps= 5167 RMS= 0.37589E-02 Markov E=    -408.8089939     t=   778679.5
Qu     191164 E=     -401.8475566118 steps=  473 RMS= 0.90408E-03 Markov E=    -408.8089939     t=   778681.0
Qu     191165 E=     -408.8090003491 steps=  376 RMS= 0.99549E-03 Markov E=    -408.8089939     t=   778682.1
Qu     191166 E=     -408.8090027868 steps=  403 RMS= 0.98181E-03 Markov E=    -408.8090003     t=   778683.4
Qu     191167 E=     -377.6169893798 steps=  608 RMS= 0.71780E-03 Markov E=    -408.8090028     t=   778685.6
Qu     191168 E=     -406.6617606279 steps=  557 RMS= 0.71313E-03 Markov E=    -408.8090028     t=   778687.7
Qu     191169 E=     -408.8192986169 steps=  671 RMS= 0.86650E-03 Markov E=    -408.8090028     t=   778690.2
Qu     191170 E=     -408.8090251390 steps=  787 RMS= 0.49024E-03 Markov E=    -408.8192986     t=   778693.5
Qu     191171 E=     -398.9697011260 steps=  715 RMS= 0.84869E-03 Markov E=    -408.8090251     t=   778696.4
Qu     191172 E=     -404.9662813763 steps=  713 RMS= 0.83552E-03 Markov E=    -408.8090251     t=   778699.3
Qu     191173 E=     -396.5776284201 steps=  571 RMS= 0.94388E-03 Markov E=    -408.8090251     t=   778701.4
Qu     191174 E=     -396.7000812741 steps=  684 RMS= 0.98076E-03 Markov E=    -408.8090251     t=   778704.0
Qu     191175 E=     -382.0073859502 steps=  966 RMS= 0.87727E-03 Markov E=    -408.8090251     t=   778708.3
Qu     191176 E=     -408.8800353975 steps=  598 RMS= 0.87925E-03 Markov E=    -408.8090251     t=   778710.5
Qu     191177 E=     -394.1020530109 steps=  682 RMS= 0.95328E-03 Markov E=    -408.8800354     t=   778713.1
Qu     191178 E=     -403.7369457163 steps=  405 RMS= 0.99076E-03 Markov E=    -408.8800354     t=   778714.4
Qu     191179 E=     -384.2290123396 steps=  755 RMS= 0.95406E-03 Markov E=    -408.8800354     t=   778717.3
Qu     191180 E=     -396.8068015407 steps=  564 RMS= 0.87928E-03 Markov E=    -408.8800354     t=   778719.4
Qu     191181 E=     -403.7400791192 steps=  845 RMS= 0.84777E-03 Markov E=    -408.8800354     t=   778722.9
Qu     191182 E=     -404.3123619166 steps=  416 RMS= 0.84224E-03 Markov E=    -408.8800354     t=   778724.1
Qu     191183 E=     -390.9395054940 steps=  493 RMS= 0.95005E-03 Markov E=    -404.3123619     t=   778725.8
Qu     191184 E=     -408.4175880991 steps=  663 RMS= 0.57579E-03 Markov E=    -404.3123619     t=   778728.3
Qu     191185 E=     -397.6662400748 steps=  801 RMS= 0.96475E-03 Markov E=    -408.4175881     t=   778731.2
Qu     191186 E=     -392.4111454115 steps=  663 RMS= 0.93516E-03 Markov E=    -408.4175881     t=   778733.4
Qu     191187 E=     -403.5215562291 steps=  750 RMS= 0.75924E-03 Markov E=    -408.4175881     t=   778735.9
Qu     191188 E=     -386.7935623826 steps=  730 RMS= 0.84780E-03 Markov E=    -408.4175881     t=   778738.3
WARNING - Quench  191189  did not converge
Qu     191189 E=  2740810.5088151530 steps=10000 RMS= 0.89166     Markov E=    -408.4175881     t=   778782.7
WARNING - Quench  191190  did not converge
Qu     191190 E=   407368.2612857586 steps=10000 RMS= 0.41699     Markov E=    -408.4175881     t=   778827.9
WARNING - Quench  191191  did not converge
Qu     191191 E=  1011010.6053148670 steps=10000 RMS= 0.20931     Markov E=    -408.4175881     t=   778873.2
Qu     191192 E=     -390.4948265348 steps=  784 RMS= 0.89005E-03 Markov E=    -408.4175881     t=   778875.8
Qu     191193 E=     2922.4369663712 steps=  492 RMS= 0.99369E-03 Markov E=    -408.4175881     t=   778877.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191194  did not converge
Qu     191194 E=   426676.3161656043 steps= 7009 RMS= 0.86221E-02 Markov E=    -408.4175881     t=   778908.5
Qu     191195 E=     -398.9697161823 steps=  594 RMS= 0.96377E-03 Markov E=    -408.4175881     t=   778910.4
Qu     191196 E=     -404.9804050301 steps=  492 RMS= 0.92271E-03 Markov E=    -408.4175881     t=   778911.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191197  did not converge
Qu     191197 E=  1639590.0531854370 steps= 6726 RMS= 0.40189E-01 Markov E=    -408.4175881     t=   778941.3
Qu     191198 E=     -401.2549208730 steps=  767 RMS= 0.93265E-03 Markov E=    -408.4175881     t=   778943.9
Qu     191199 E=     -403.7170189152 steps=  564 RMS= 0.79121E-03 Markov E=    -408.4175881     t=   778945.7
Qu     191200 E=     -408.4174272321 steps=  773 RMS= 0.99410E-03 Markov E=    -408.4175881     t=   778948.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     191201 E=     -408.4175772939 steps=  458 RMS= 0.96188E-03 Markov E=    -408.4174272     t=   778949.8
Qu     191202 E=     -402.7518044866 steps=  488 RMS= 0.92888E-03 Markov E=    -408.4175773     t=   778951.3
Qu     191203 E=     -408.4174179540 steps=  434 RMS= 0.97789E-03 Markov E=    -408.4175773     t=   778952.6
Qu     191204 E=     -406.0537445601 steps=  701 RMS= 0.96572E-03 Markov E=    -408.4174180     t=   778954.9
Qu     191205 E=     -402.2146753441 steps=  439 RMS= 0.75878E-03 Markov E=    -408.4174180     t=   778956.2
Qu     191206 E=     -395.7010651595 steps=  781 RMS= 0.94496E-03 Markov E=    -408.4174180     t=   778958.9
Qu     191207 E=     -403.4662933077 steps=  541 RMS= 0.87658E-03 Markov E=    -408.4174180     t=   778960.6
Qu     191208 E=     -401.6351588811 steps=  644 RMS= 0.84230E-03 Markov E=    -408.4174180     t=   778962.7
Qu     191209 E=     -401.5957128904 steps=  826 RMS= 0.85500E-03 Markov E=    -408.4174180     t=   778965.7
Qu     191210 E=     -407.5078594298 steps=  408 RMS= 0.81324E-03 Markov E=    -408.4174180     t=   778966.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191211  did not converge
Qu     191211 E=     -394.6120733172 steps=  990 RMS= 0.11669E-01 Markov E=    -408.4174180     t=   778970.5
Qu     191212 E=     -405.0742530126 steps=  460 RMS= 0.85692E-03 Markov E=    -408.4174180     t=   778971.8
Qu     191213 E=     -403.4662865565 steps=  549 RMS= 0.85008E-03 Markov E=    -408.4174180     t=   778973.6
Qu     191214 E=     -408.4175844411 steps=  465 RMS= 0.73756E-03 Markov E=    -408.4174180     t=   778974.9
Qu     191215 E=     -402.7516350351 steps=  474 RMS= 0.82496E-03 Markov E=    -408.4175844     t=   778976.3
Qu     191216 E=     -407.9766805317 steps=  509 RMS= 0.91283E-03 Markov E=    -408.4175844     t=   778977.8
Qu     191217 E=     -390.1497523228 steps=  509 RMS= 0.95799E-03 Markov E=    -407.9766805     t=   778979.4
Qu     191218 E=     2094.5918962367 steps=  814 RMS= 0.81187E-03 Markov E=    -407.9766805     t=   778982.3
Qu     191219 E=     -402.6804655109 steps=  681 RMS= 0.90859E-03 Markov E=    -407.9766805     t=   778984.5
Qu     191220 E=     -390.4450393538 steps=  524 RMS= 0.83324E-03 Markov E=    -407.9766805     t=   778986.1
Qu     191221 E=     -406.1960635032 steps=  398 RMS= 0.94046E-03 Markov E=    -407.9766805     t=   778987.2
Qu     191222 E=     -395.6107063292 steps=  636 RMS= 0.94851E-03 Markov E=    -407.9766805     t=   778989.3
Qu     191223 E=     2967.6029513107 steps=  558 RMS= 0.71383E-03 Markov E=    -407.9766805     t=   778991.0
Qu     191224 E=     -401.1917665422 steps=  942 RMS= 0.76811E-03 Markov E=    -407.9766805     t=   778994.6
Qu     191225 E=     -402.3296213691 steps=  565 RMS= 0.98467E-03 Markov E=    -407.9766805     t=   778996.4
Qu     191226 E=     -393.2566368949 steps=  625 RMS= 0.53294E-03 Markov E=    -407.9766805     t=   778998.4
Qu     191227 E=     -407.9766394327 steps=  319 RMS= 0.85393E-03 Markov E=    -407.9766805     t=   778999.2
Qu     191228 E=     -391.3818307298 steps=  486 RMS= 0.83549E-03 Markov E=    -407.9766394     t=   779000.7
Qu     191229 E=     -388.9471184212 steps=  647 RMS= 0.92088E-03 Markov E=    -407.9766394     t=   779002.9
WARNING - Quench  191230  did not converge
Qu     191230 E=  1045297.7208796950 steps=10000 RMS=  2.9490     Markov E=    -407.9766394     t=   779047.8
Qu     191231 E=     -385.7622316965 steps=  630 RMS= 0.79015E-03 Markov E=    -407.9766394     t=   779049.8
Qu     191232 E=     -402.9690023894 steps=  589 RMS= 0.98141E-03 Markov E=    -407.9766394     t=   779051.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191233  did not converge
Qu     191233 E=  1047018.4933483890 steps=  232 RMS=  352.06     Markov E=    -407.9766394     t=   779053.2
Qu     191234 E=     -402.9689929676 steps=  474 RMS= 0.93414E-03 Markov E=    -407.9766394     t=   779054.6
WARNING - Quench  191235  did not converge
Qu     191235 E=  1863763.4880044210 steps=10000 RMS=  1.1647     Markov E=    -407.9766394     t=   779098.5
Qu     191236 E=     -405.9116476101 steps=  452 RMS= 0.96984E-03 Markov E=    -407.9766394     t=   779099.8
Qu     191237 E=     -376.4483753278 steps=  718 RMS= 0.89288E-03 Markov E=    -407.9766394     t=   779102.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191238  did not converge
Qu     191238 E=     -391.0171321299 steps=  986 RMS= 0.10939E-01 Markov E=    -407.9766394     t=   779105.8
Qu     191239 E=     -407.9766679141 steps=  430 RMS= 0.78356E-03 Markov E=    -407.9766394     t=   779107.0
Qu     191240 E=     -396.6351690307 steps=  520 RMS= 0.78424E-03 Markov E=    -407.9766679     t=   779108.6
Qu     191241 E=     -403.0375761760 steps=  655 RMS= 0.71739E-03 Markov E=    -407.9766679     t=   779110.8
Qu     191242 E=     -387.1679728817 steps=  579 RMS= 0.81612E-03 Markov E=    -407.9766679     t=   779112.7
Qu     191243 E=     -402.3515123509 steps=  695 RMS= 0.87613E-03 Markov E=    -407.9766679     t=   779115.1
Qu     191244 E=     -402.9690215399 steps=  643 RMS= 0.61747E-03 Markov E=    -407.9766679     t=   779117.3
Qu     191245 E=     -406.2127396765 steps=  488 RMS= 0.92759E-03 Markov E=    -407.9766679     t=   779118.7
Qu     191246 E=     -397.8770101383 steps=  565 RMS= 0.99991E-03 Markov E=    -406.2127397     t=   779120.4
WARNING - Quench  191247  did not converge
Qu     191247 E=  1621361.8250329790 steps=10000 RMS= 0.23490     Markov E=    -406.2127397     t=   779163.9
Qu     191248 E=     -401.4782267364 steps=  740 RMS= 0.86542E-03 Markov E=    -406.2127397     t=   779166.4
Qu     191249 E=     -401.1665616561 steps=  377 RMS= 0.96433E-03 Markov E=    -406.2127397     t=   779167.4
Qu     191250 E=     -403.5306347026 steps= 1168 RMS= 0.99559E-03 Markov E=    -406.2127397     t=   779171.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
WARNING - Quench  191251  did not converge
Qu     191251 E=  1019775.2820370730 steps=10000 RMS=  2.7609     Markov E=    -403.5306347     t=   779216.6
Qu     191252 E=     -406.1960520857 steps=  525 RMS= 0.97427E-03 Markov E=    -403.5306347     t=   779218.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191253  did not converge
Qu     191253 E=     -400.6658724907 steps=  993 RMS=  13875.     Markov E=    -406.1960521     t=   779221.8
Qu     191254 E=     -406.1960747278 steps=  502 RMS= 0.85258E-03 Markov E=    -406.1960521     t=   779223.3
Qu     191255 E=     -401.7318155719 steps=  483 RMS= 0.96772E-03 Markov E=    -406.1960747     t=   779224.7
Qu     191256 E=     -393.4041999313 steps= 1011 RMS= 0.81145E-03 Markov E=    -406.1960747     t=   779228.4
Qu     191257 E=     -406.1960665983 steps=  391 RMS= 0.84998E-03 Markov E=    -406.1960747     t=   779229.5
Qu     191258 E=     -402.2054418135 steps=  706 RMS= 0.96072E-03 Markov E=    -406.1960666     t=   779231.8
Qu     191259 E=     -403.5305334637 steps=  695 RMS= 0.98264E-03 Markov E=    -406.1960666     t=   779234.2
Qu     191260 E=     -395.7067349438 steps=  841 RMS= 0.70134E-03 Markov E=    -406.1960666     t=   779237.3
Qu     191261 E=     -395.0543815181 steps=  488 RMS= 0.99129E-03 Markov E=    -406.1960666     t=   779238.7
Qu     191262 E=     -401.4748861777 steps=  566 RMS= 0.93181E-03 Markov E=    -406.1960666     t=   779240.5
Qu     191263 E=     -401.1672699553 steps=  621 RMS= 0.82902E-03 Markov E=    -406.1960666     t=   779242.5
Qu     191264 E=     -408.5052174067 steps=  723 RMS= 0.86954E-03 Markov E=    -406.1960666     t=   779244.9
Qu     191265 E=     -399.6111726066 steps=  543 RMS= 0.98500E-03 Markov E=    -408.5052174     t=   779246.6
Qu     191266 E=     -395.5830447798 steps=  598 RMS= 0.98508E-03 Markov E=    -408.5052174     t=   779248.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191267  did not converge
Qu     191267 E=  1063712.7686313190 steps= 8206 RMS= 0.22724E-01 Markov E=    -408.5052174     t=   779285.8
Qu     191268 E=     1179.4515977576 steps=  409 RMS= 0.87053E-03 Markov E=    -408.5052174     t=   779286.9
Qu     191269 E=     -407.9766648915 steps=  345 RMS= 0.95469E-03 Markov E=    -408.5052174     t=   779287.8
Qu     191270 E=     -406.2042384679 steps=  530 RMS= 0.97208E-03 Markov E=    -408.5052174     t=   779289.4
Qu     191271 E=     -402.9813456242 steps=  664 RMS= 0.69730E-03 Markov E=    -408.5052174     t=   779291.6
Qu     191272 E=     -396.2010443907 steps=  751 RMS= 0.77270E-03 Markov E=    -408.5052174     t=   779294.2
Qu     191273 E=     -408.1662523108 steps=  822 RMS= 0.70841E-03 Markov E=    -408.5052174     t=   779297.0
WARNING - Quench  191274  did not converge
Qu     191274 E= 16511734.4237118300 steps=10000 RMS=  41.687     Markov E=    -408.5052174     t=   779344.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191275  did not converge
Qu     191275 E=   407366.8487453203 steps= 5476 RMS= 0.13672E-01 Markov E=    -408.5052174     t=   779369.2
Qu     191276 E=     -407.9766838976 steps=  671 RMS= 0.86456E-03 Markov E=    -408.5052174     t=   779371.5
Qu     191277 E=     -402.9690250750 steps=  514 RMS= 0.54430E-03 Markov E=    -407.9766839     t=   779373.1
Qu     191278 E=     -394.6642202883 steps=  786 RMS= 0.88890E-03 Markov E=    -407.9766839     t=   779375.8
Qu     191279 E=     -401.2019249444 steps=  564 RMS= 0.89996E-03 Markov E=    -407.9766839     t=   779377.6
Qu     191280 E=     -407.9766488290 steps=  305 RMS= 0.95447E-03 Markov E=    -407.9766839     t=   779378.3
Qu     191281 E=     -408.1056982677 steps=  604 RMS= 0.91623E-03 Markov E=    -407.9766488     t=   779380.3
Qu     191282 E=     -389.0734158210 steps=  627 RMS= 0.60835E-03 Markov E=    -408.1056983     t=   779382.3
Qu     191283 E=     -389.6399313435 steps=  505 RMS= 0.70777E-03 Markov E=    -408.1056983     t=   779383.9
Qu     191284 E=     -402.9697162473 steps=  434 RMS= 0.85444E-03 Markov E=    -408.1056983     t=   779385.1
Qu     191285 E=     -387.6420133251 steps=  688 RMS= 0.66286E-03 Markov E=    -408.1056983     t=   779387.3
Qu     191286 E=     -408.4175645692 steps=  323 RMS= 0.98225E-03 Markov E=    -408.1056983     t=   779388.1
Qu     191287 E=     -406.7795054556 steps=  433 RMS= 0.96356E-03 Markov E=    -408.4175646     t=   779389.3
Qu     191288 E=     -408.4175843333 steps=  460 RMS= 0.86301E-03 Markov E=    -408.4175646     t=   779390.7
Qu     191289 E=     -398.4233604023 steps=  743 RMS= 0.79927E-03 Markov E=    -408.4175843     t=   779393.1
Qu     191290 E=     -408.4175727973 steps=  427 RMS= 0.99305E-03 Markov E=    -408.4175843     t=   779394.3
Qu     191291 E=     -393.9529597751 steps=  695 RMS= 0.81604E-03 Markov E=    -408.4175728     t=   779396.7
Qu     191292 E=     -391.2211786684 steps=  601 RMS= 0.90240E-03 Markov E=    -408.4175728     t=   779398.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191293  did not converge
Qu     191293 E=   407367.2606214903 steps= 6705 RMS= 0.37131E-02 Markov E=    -408.4175728     t=   779429.8
Qu     191294 E=     -401.6075223547 steps=  832 RMS= 0.77194E-03 Markov E=    -408.4175728     t=   779432.8
Qu     191295 E=     -402.7518231605 steps=  414 RMS= 0.80905E-03 Markov E=    -408.4175728     t=   779433.9
Qu     191296 E=     -403.5190242415 steps=  506 RMS= 0.75549E-03 Markov E=    -408.4175728     t=   779435.5
Qu     191297 E=     -393.6563847666 steps=  556 RMS= 0.99013E-03 Markov E=    -408.4175728     t=   779437.2
Qu     191298 E=     -391.1731065032 steps=  497 RMS= 0.95859E-03 Markov E=    -408.4175728     t=   779438.7
Qu     191299 E=     -406.7705480384 steps=  429 RMS= 0.89197E-03 Markov E=    -408.4175728     t=   779439.9
Qu     191300 E=     -388.8581038474 steps=  949 RMS= 0.92812E-03 Markov E=    -408.4175728     t=   779443.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     191301 E=     -396.3628766684 steps=  616 RMS= 0.81351E-03 Markov E=    -408.4175728     t=   779445.1
Qu     191302 E=     2091.1912796752 steps=  682 RMS= 0.89651E-03 Markov E=    -408.4175728     t=   779447.3
Qu     191303 E=     -394.7291063919 steps=  735 RMS= 0.97913E-03 Markov E=    -408.4175728     t=   779449.9
Qu     191304 E=     -402.1666185004 steps=  425 RMS= 0.86467E-03 Markov E=    -408.4175728     t=   779451.0
Qu     191305 E=     -408.4175598461 steps=  312 RMS= 0.95221E-03 Markov E=    -408.4175728     t=   779451.8
Qu     191306 E=     -395.7090475466 steps=  605 RMS= 0.98686E-03 Markov E=    -408.4175598     t=   779453.8
Qu     191307 E=     -391.6370182455 steps=  625 RMS= 0.67012E-03 Markov E=    -408.4175598     t=   779455.8
Qu     191308 E=     -403.5299060263 steps=  607 RMS= 0.99544E-03 Markov E=    -408.4175598     t=   779458.0
Qu     191309 E=     -395.7090506045 steps=  910 RMS= 0.99009E-03 Markov E=    -408.4175598     t=   779461.3
Qu     191310 E=     -403.5283063595 steps=  832 RMS= 0.83511E-03 Markov E=    -408.4175598     t=   779464.2
Qu     191311 E=     -408.4482225789 steps=  785 RMS= 0.99942E-03 Markov E=    -408.4175598     t=   779466.9
Qu     191312 E=     -403.4708418566 steps=  662 RMS= 0.94833E-03 Markov E=    -408.4482226     t=   779469.2
Qu     191313 E=     -408.4175640729 steps=  441 RMS= 0.99813E-03 Markov E=    -408.4482226     t=   779470.4
Qu     191314 E=     2114.7758143556 steps=  903 RMS= 0.53124E-03 Markov E=    -408.4175641     t=   779473.7
Qu     191315 E=     -396.4103554234 steps=  656 RMS= 0.96497E-03 Markov E=    -408.4175641     t=   779475.8
Qu     191316 E=     2961.7637934348 steps=  951 RMS= 0.84200E-03 Markov E=    -408.4175641     t=   779479.3
Qu     191317 E=     -383.2448253683 steps=  924 RMS= 0.93829E-03 Markov E=    -408.4175641     t=   779483.5
WARNING - Quench  191318  did not converge
Qu     191318 E=  1697930.4628754070 steps=10000 RMS=  2.4532     Markov E=    -408.4175641     t=   779540.7
Qu     191319 E=     -382.3247156517 steps=  678 RMS= 0.99854E-03 Markov E=    -408.4175641     t=   779543.4
Qu     191320 E=     -406.7705342019 steps=  374 RMS= 0.89611E-03 Markov E=    -408.4175641     t=   779544.5
Qu     191321 E=     -404.1427295914 steps=  678 RMS= 0.96147E-03 Markov E=    -406.7705342     t=   779547.2
Qu     191322 E=     -406.7705270950 steps=  392 RMS= 0.91537E-03 Markov E=    -406.7705342     t=   779548.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191323  did not converge
Qu     191323 E=   414168.3384613183 steps= 7952 RMS= 0.24548E-01 Markov E=    -406.7705271     t=   779593.8
Qu     191324 E=     -408.4175885019 steps=  398 RMS= 0.67928E-03 Markov E=    -406.7705271     t=   779595.1
Qu     191325 E=     -408.4175641831 steps=  397 RMS= 0.93804E-03 Markov E=    -408.4175885     t=   779596.3
Qu     191326 E=     -397.4816061030 steps=  678 RMS= 0.90460E-03 Markov E=    -408.4175642     t=   779599.1
Qu     191327 E=     -401.1566783018 steps=  584 RMS= 0.90996E-03 Markov E=    -408.4175642     t=   779601.3
Qu     191328 E=     -396.0911185129 steps=  918 RMS= 0.92375E-03 Markov E=    -408.4175642     t=   779605.4
Qu     191329 E=     -403.4663020329 steps=  466 RMS= 0.60783E-03 Markov E=    -408.4175642     t=   779607.0
Qu     191330 E=     -408.4175804943 steps=  336 RMS= 0.70415E-03 Markov E=    -408.4175642     t=   779608.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191331  did not converge
Qu     191331 E=  1011013.5364777400 steps= 7793 RMS= 0.21274E-01 Markov E=    -408.4175805     t=   779652.1
Qu     191332 E=     -408.4175888107 steps=  467 RMS= 0.84929E-03 Markov E=    -408.4175805     t=   779653.7
Qu     191333 E=     -397.0193093214 steps=  499 RMS= 0.83048E-03 Markov E=    -408.4175888     t=   779655.5
Qu     191334 E=     -403.5189898848 steps=  450 RMS= 0.95055E-03 Markov E=    -408.4175888     t=   779657.0
Qu     191335 E=     -408.4179095392 steps=  627 RMS= 0.93961E-03 Markov E=    -408.4175888     t=   779659.5
Qu     191336 E=     -408.5621744403 steps=  826 RMS= 0.76028E-03 Markov E=    -408.4179095     t=   779663.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191337  did not converge
Qu     191337 E=   407367.7356626038 steps= 3492 RMS= 0.75972E-02 Markov E=    -408.5621744     t=   779682.8
Qu     191338 E=     -408.4175925491 steps=  402 RMS= 0.65438E-03 Markov E=    -408.5621744     t=   779684.0
Qu     191339 E=     -408.4175758977 steps=  337 RMS= 0.98528E-03 Markov E=    -408.4175925     t=   779684.9
WARNING - Quench  191340  did not converge
Qu     191340 E=  1644867.6288251620 steps=10000 RMS= 0.92112     Markov E=    -408.4175759     t=   779742.6
Qu     191341 E=     -398.7480276933 steps=  732 RMS= 0.68676E-03 Markov E=    -408.4175759     t=   779745.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191342  did not converge
Qu     191342 E=  1011011.9917235520 steps= 9144 RMS= 0.51248E-01 Markov E=    -408.4175759     t=   779797.9
Qu     191343 E=     -408.4175799716 steps=  380 RMS= 0.96524E-03 Markov E=    -408.4175759     t=   779799.0
Qu     191344 E=     -408.8090044150 steps=  398 RMS= 0.89415E-03 Markov E=    -408.4175800     t=   779800.3
Qu     191345 E=     -403.7369832094 steps=  384 RMS= 0.88352E-03 Markov E=    -408.8090044     t=   779801.4
Qu     191346 E=     2105.5336315353 steps=  471 RMS= 0.64755E-03 Markov E=    -408.8090044     t=   779803.0
Qu     191347 E=     -386.9518917724 steps=  791 RMS= 0.99530E-03 Markov E=    -408.8090044     t=   779806.4
Qu     191348 E=     -402.7972459624 steps=  595 RMS= 0.94637E-03 Markov E=    -408.8090044     t=   779808.8
Qu     191349 E=     -408.8090186415 steps=  442 RMS= 0.71926E-03 Markov E=    -408.8090044     t=   779810.3
Qu     191350 E=     -408.8090089292 steps=  350 RMS= 0.84868E-03 Markov E=    -408.8090186     t=   779811.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     191351 E=     -397.9523451519 steps=  610 RMS= 0.73362E-03 Markov E=    -408.8090089     t=   779813.7
Qu     191352 E=     -405.0885125072 steps=  793 RMS= 0.69798E-03 Markov E=    -408.8090089     t=   779816.9
Qu     191353 E=     -406.8228531460 steps=  398 RMS= 0.70170E-03 Markov E=    -408.8090089     t=   779818.2
Qu     191354 E=     -401.3929396615 steps=  624 RMS= 0.92466E-03 Markov E=    -408.8090089     t=   779820.6
Qu     191355 E=     -408.8090059562 steps=  337 RMS= 0.83024E-03 Markov E=    -408.8090089     t=   779821.6
Qu     191356 E=     -408.8090134106 steps=  374 RMS= 0.98335E-03 Markov E=    -408.8090060     t=   779822.7
WARNING - Quench  191357  did not converge
Qu     191357 E=  1771299.4098802480 steps=10000 RMS=  2.5602     Markov E=    -408.8090134     t=   779879.0
Qu     191358 E=     -394.3290345233 steps=  905 RMS= 0.77156E-03 Markov E=    -408.8090134     t=   779883.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191359  did not converge
Qu     191359 E=   426667.6149950227 steps= 8010 RMS= 0.19473E-01 Markov E=    -408.8090134     t=   779927.8
Qu     191360 E=     -400.0563879847 steps=  807 RMS= 0.92159E-03 Markov E=    -408.8090134     t=   779931.2
Qu     191361 E=     -390.7293118520 steps=  668 RMS= 0.96338E-03 Markov E=    -408.8090134     t=   779934.0
Qu     191362 E=     -402.7975908319 steps=  614 RMS= 0.93974E-03 Markov E=    -408.8090134     t=   779936.4
Qu     191363 E=     -408.8090181502 steps=  370 RMS= 0.96929E-03 Markov E=    -408.8090134     t=   779937.5
Qu     191364 E=     -408.8090197871 steps=  416 RMS= 0.92521E-03 Markov E=    -408.8090182     t=   779938.8
Qu     191365 E=     -408.8090111386 steps=  375 RMS= 0.81664E-03 Markov E=    -408.8090198     t=   779940.0
Qu     191366 E=     -407.5078477192 steps=  347 RMS= 0.99290E-03 Markov E=    -408.8090111     t=   779941.0
Qu     191367 E=     -402.1172187586 steps=  499 RMS= 0.87551E-03 Markov E=    -407.5078477     t=   779942.8
Qu     191368 E=     -407.5078626825 steps=  318 RMS= 0.87515E-03 Markov E=    -407.5078477     t=   779943.7
Qu     191369 E=     2112.4731815657 steps=  797 RMS= 0.93000E-03 Markov E=    -407.5078627     t=   779947.0
Qu     191370 E=     -407.5078756201 steps=  515 RMS= 0.86499E-03 Markov E=    -407.5078627     t=   779948.9
Qu     191371 E=     -407.5078741604 steps=  560 RMS= 0.81597E-03 Markov E=    -407.5078756     t=   779951.1
Qu     191372 E=     -393.4569544106 steps=  551 RMS= 0.93706E-03 Markov E=    -407.5078742     t=   779953.1
Qu     191373 E=     -401.3326859068 steps=  524 RMS= 0.93901E-03 Markov E=    -407.5078742     t=   779955.0
Qu     191374 E=     -407.5078599422 steps=  400 RMS= 0.91797E-03 Markov E=    -407.5078742     t=   779956.3
Qu     191375 E=     -407.5078533137 steps=  305 RMS= 0.93553E-03 Markov E=    -407.5078599     t=   779957.1
Qu     191376 E=     -407.5078690840 steps=  454 RMS= 0.81560E-03 Markov E=    -407.5078533     t=   779958.6
Qu     191377 E=     -407.5078694722 steps=  398 RMS= 0.52036E-03 Markov E=    -407.5078691     t=   779959.9
Qu     191378 E=     -404.5370385754 steps=  414 RMS= 0.97099E-03 Markov E=    -407.5078695     t=   779961.2
Qu     191379 E=     -397.7286896840 steps=  525 RMS= 0.97814E-03 Markov E=    -407.5078695     t=   779963.0
Qu     191380 E=     -397.1125223166 steps= 1088 RMS= 0.86797E-03 Markov E=    -407.5078695     t=   779968.1
Qu     191381 E=     -396.8385528900 steps=  490 RMS= 0.86384E-03 Markov E=    -407.5078695     t=   779969.8
Qu     191382 E=     -380.2576823580 steps=  794 RMS= 0.96570E-03 Markov E=    -407.5078695     t=   779973.1
Qu     191383 E=     -394.8940462323 steps=  370 RMS= 0.88505E-03 Markov E=    -407.5078695     t=   779974.2
Qu     191384 E=     -396.8385720911 steps=  437 RMS= 0.76807E-03 Markov E=    -407.5078695     t=   779975.5
Qu     191385 E=     -404.8551799561 steps=  942 RMS= 0.92494E-03 Markov E=    -407.5078695     t=   779979.9
Qu     191386 E=     -407.5078621818 steps=  528 RMS= 0.89206E-03 Markov E=    -407.5078695     t=   779981.8
Qu     191387 E=     -407.5078556711 steps=  486 RMS= 0.74113E-03 Markov E=    -407.5078622     t=   779983.5
Qu     191388 E=     -390.0863223231 steps=  648 RMS= 0.95831E-03 Markov E=    -407.5078557     t=   779986.1
Qu     191389 E=   147520.1256450227 steps= 5661 RMS= 0.90859E-03 Markov E=    -407.5078557     t=   780017.1
Qu     191390 E=     -408.8090251968 steps=  590 RMS= 0.99871E-03 Markov E=    -407.5078557     t=   780019.3
Qu     191391 E=     -406.8879598459 steps=  604 RMS= 0.86672E-03 Markov E=    -408.8090252     t=   780021.6
Qu     191392 E=     -391.7335480434 steps=  752 RMS= 0.96632E-03 Markov E=    -406.8879598     t=   780024.6
Qu     191393 E=   148068.7996712817 steps= 4868 RMS= 0.75881E-03 Markov E=    -406.8879598     t=   780052.1
Qu     191394 E=     -404.0136816049 steps=  841 RMS= 0.97772E-03 Markov E=    -406.8879598     t=   780055.8
Qu     191395 E=     -403.7370413364 steps=  436 RMS= 0.93801E-03 Markov E=    -406.8879598     t=   780057.2
Qu     191396 E=     -405.0341225203 steps=  583 RMS= 0.91874E-03 Markov E=    -406.8879598     t=   780059.4
Qu     191397 E=     -402.3528059298 steps=  631 RMS= 0.98355E-03 Markov E=    -406.8879598     t=   780061.9
Qu     191398 E=     -403.7370406232 steps=  416 RMS= 0.78203E-03 Markov E=    -406.8879598     t=   780063.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191399  did not converge
Qu     191399 E= 15468170.9982221600 steps= 7321 RMS=  2.4730     Markov E=    -406.8879598     t=   780105.2
Qu     191400 E=     -406.8227867973 steps=  331 RMS= 0.92074E-03 Markov E=    -406.8879598     t=   780106.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     191401 E=     -388.5150852535 steps=  738 RMS= 0.67413E-03 Markov E=    -406.8227868     t=   780109.3
Qu     191402 E=     -385.8175543475 steps=  494 RMS= 0.98507E-03 Markov E=    -406.8227868     t=   780111.0
Qu     191403 E=     -406.8228008265 steps=  326 RMS= 0.85023E-03 Markov E=    -406.8227868     t=   780111.9
Qu     191404 E=     -403.6208179816 steps=  853 RMS= 0.92483E-03 Markov E=    -406.8228008     t=   780115.7
Qu     191405 E=     -406.8228498828 steps=  459 RMS= 0.79956E-03 Markov E=    -406.8228008     t=   780117.2
Qu     191406 E=     -406.8228493165 steps=  404 RMS= 0.94832E-03 Markov E=    -406.8228499     t=   780118.5
Qu     191407 E=     -403.7309279437 steps=  662 RMS= 0.83974E-03 Markov E=    -406.8228493     t=   780121.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191408  did not converge
Qu     191408 E=   407367.2314592517 steps= 9334 RMS= 0.48368E-02 Markov E=    -406.8228493     t=   780175.0
Qu     191409 E=     -388.8681950524 steps=  982 RMS= 0.62237E-03 Markov E=    -406.8228493     t=   780179.3
Qu     191410 E=     -403.3470917498 steps=  462 RMS= 0.74705E-03 Markov E=    -406.8228493     t=   780180.9
Qu     191411 E=     -405.0341384699 steps=  487 RMS= 0.92736E-03 Markov E=    -406.8228493     t=   780182.5
Qu     191412 E=     -405.0341388498 steps=  719 RMS= 0.84159E-03 Markov E=    -406.8228493     t=   780185.6
Qu     191413 E=     -406.8228278347 steps=  401 RMS= 0.99879E-03 Markov E=    -406.8228493     t=   780186.8
Qu     191414 E=     -402.0384612424 steps=  654 RMS= 0.91756E-03 Markov E=    -406.8228278     t=   780189.4
Qu     191415 E=     -406.8228331538 steps=  409 RMS= 0.93142E-03 Markov E=    -406.8228278     t=   780190.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191416  did not converge
Qu     191416 E=     -395.8427504679 steps=  987 RMS= 0.14137E-01 Markov E=    -406.8228332     t=   780195.0
Qu     191417 E=     -402.7972419602 steps=  806 RMS= 0.89404E-03 Markov E=    -406.8228332     t=   780198.5
Qu     191418 E=     -398.6739812261 steps=  378 RMS= 0.98638E-03 Markov E=    -406.8228332     t=   780199.6
Qu     191419 E=     -391.2410155237 steps=  758 RMS= 0.65726E-03 Markov E=    -406.8228332     t=   780202.7
Qu     191420 E=     -402.5374505350 steps=  724 RMS= 0.50345E-03 Markov E=    -406.8228332     t=   780205.6
Qu     191421 E=     -389.5807596561 steps=  411 RMS= 0.84866E-03 Markov E=    -406.8228332     t=   780206.9
Qu     191422 E=     -401.3706559297 steps=  832 RMS= 0.99185E-03 Markov E=    -406.8228332     t=   780210.4
Qu     191423 E=     -403.7370354855 steps=  551 RMS= 0.93445E-03 Markov E=    -406.8228332     t=   780212.5
Qu     191424 E=     -386.7019021161 steps=  832 RMS= 0.97144E-03 Markov E=    -403.7370355     t=   780216.0
Qu     191425 E=     -406.7875658574 steps=  757 RMS= 0.90427E-03 Markov E=    -403.7370355     t=   780219.2
Qu     191426 E=     -408.8090088692 steps=  420 RMS= 0.94327E-03 Markov E=    -406.7875659     t=   780220.5
Qu     191427 E=     -386.9197080173 steps=  830 RMS= 0.88207E-03 Markov E=    -408.8090089     t=   780224.1
Qu     191428 E=     -404.3123629525 steps=  433 RMS= 0.99617E-03 Markov E=    -408.8090089     t=   780225.5
Qu     191429 E=     -394.7508562304 steps=  721 RMS= 0.97832E-03 Markov E=    -408.8090089     t=   780228.4
Qu     191430 E=     -409.6028656679 steps=  394 RMS= 0.80229E-03 Markov E=    -408.8090089     t=   780229.6
Qu     191431 E=     -402.9969898563 steps=  758 RMS= 0.86758E-03 Markov E=    -409.6028657     t=   780232.7
Qu     191432 E=     -409.6028697948 steps=  521 RMS= 0.86917E-03 Markov E=    -409.6028657     t=   780234.5
Qu     191433 E=     -403.9360747267 steps=  523 RMS= 0.84513E-03 Markov E=    -409.6028698     t=   780236.4
Qu     191434 E=     -399.2680828466 steps=  535 RMS= 0.98394E-03 Markov E=    -409.6028698     t=   780238.3
Qu     191435 E=     -397.4498733537 steps=  508 RMS= 0.97981E-03 Markov E=    -409.6028698     t=   780240.0
Qu     191436 E=     -394.7748373671 steps=  683 RMS= 0.90505E-03 Markov E=    -409.6028698     t=   780242.7
Qu     191437 E=     -391.7453618297 steps=  693 RMS= 0.98910E-03 Markov E=    -409.6028698     t=   780245.5
Qu     191438 E=     -405.8922107702 steps=  632 RMS= 0.79326E-03 Markov E=    -409.6028698     t=   780248.0
Qu     191439 E=     -403.9360108524 steps=  414 RMS= 0.87322E-03 Markov E=    -409.6028698     t=   780249.3
Qu     191440 E=     -398.2878683301 steps=  641 RMS= 0.98764E-03 Markov E=    -409.6028698     t=   780252.1
Qu     191441 E=     -382.5014606280 steps=  727 RMS= 0.94368E-03 Markov E=    -409.6028698     t=   780255.1
Qu     191442 E=     -402.2307239133 steps=  429 RMS= 0.89070E-03 Markov E=    -409.6028698     t=   780256.4
Qu     191443 E=     -401.5734871801 steps=  618 RMS= 0.92282E-03 Markov E=    -409.6028698     t=   780259.0
Qu     191444 E=     -403.9360061948 steps=  502 RMS= 0.98116E-03 Markov E=    -409.6028698     t=   780260.7
Qu     191445 E=     2093.0944835029 steps= 1218 RMS= 0.94059E-03 Markov E=    -409.6028698     t=   780266.5
Qu     191446 E=     -405.8921763308 steps=  452 RMS= 0.84237E-03 Markov E=    -409.6028698     t=   780268.0
Qu     191447 E=     -409.6028444577 steps=  340 RMS= 0.99548E-03 Markov E=    -409.6028698     t=   780269.0
Qu     191448 E=     -409.6028583781 steps=  329 RMS= 0.95797E-03 Markov E=    -409.6028445     t=   780269.9
Qu     191449 E=     -389.6709817292 steps=  712 RMS= 0.67806E-03 Markov E=    -409.6028584     t=   780272.9
Qu     191450 E=     -405.8922099137 steps=  467 RMS= 0.75927E-03 Markov E=    -409.6028584     t=   780274.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     191451 E=     -394.5599624143 steps=  878 RMS= 0.75196E-03 Markov E=    -409.6028584     t=   780278.4
Qu     191452 E=     -400.4078999503 steps=  871 RMS= 0.89049E-03 Markov E=    -409.6028584     t=   780282.2
Qu     191453 E=     -401.5735034561 steps=  563 RMS= 0.99327E-03 Markov E=    -409.6028584     t=   780284.3
Qu     191454 E=     -409.6028875524 steps=  457 RMS= 0.86348E-03 Markov E=    -409.6028584     t=   780285.8
Qu     191455 E=     -405.8937761546 steps=  752 RMS= 0.69000E-03 Markov E=    -409.6028876     t=   780289.0
Qu     191456 E=     -401.1207725214 steps=  669 RMS= 0.97288E-03 Markov E=    -409.6028876     t=   780291.7
Qu     191457 E=     -409.6432402193 steps=  755 RMS= 0.87235E-03 Markov E=    -409.6028876     t=   780294.9
Qu     191458 E=     -409.6028346915 steps=  350 RMS= 0.86116E-03 Markov E=    -409.6432402     t=   780295.9
WARNING - Quench  191459  did not converge
Qu     191459 E=   912826.3551634368 steps=10000 RMS= 0.47907     Markov E=    -409.6028347     t=   780354.2
Qu     191460 E=     -374.3537244936 steps=  690 RMS= 0.94917E-03 Markov E=    -409.6028347     t=   780357.0
Qu     191461 E=     -405.6597944326 steps=  558 RMS= 0.87278E-03 Markov E=    -409.6028347     t=   780359.1
Qu     191462 E=     -409.6028570399 steps=  593 RMS= 0.89145E-03 Markov E=    -409.6028347     t=   780361.4
Qu     191463 E=     -403.3071871813 steps=  692 RMS= 0.93321E-03 Markov E=    -409.6028570     t=   780364.2
Qu     191464 E=     -405.8922027931 steps=  436 RMS= 0.85144E-03 Markov E=    -409.6028570     t=   780365.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191465  did not converge
Qu     191465 E=     -380.6355091395 steps=  995 RMS= 0.28147E-01 Markov E=    -409.6028570     t=   780370.2
Qu     191466 E=     -403.3071069941 steps=  771 RMS= 0.88946E-03 Markov E=    -409.6028570     t=   780373.4
Qu     191467 E=     -401.8339857064 steps=  770 RMS= 0.83930E-03 Markov E=    -409.6028570     t=   780376.6
Qu     191468 E=     -409.6549725265 steps=  339 RMS= 0.94459E-03 Markov E=    -409.6028570     t=   780377.6
Qu     191469 E=     -406.3513451021 steps=  499 RMS= 0.89159E-03 Markov E=    -409.6549725     t=   780379.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191470  did not converge
Qu     191470 E=  1070593.4932436560 steps= 9875 RMS= 0.82649E-02 Markov E=    -409.6549725     t=   780435.5
Qu     191471 E=     3312.9453139850 steps=  498 RMS= 0.89288E-03 Markov E=    -409.6549725     t=   780437.3
Qu     191472 E=     -398.7297257644 steps=  325 RMS= 0.78502E-03 Markov E=    -409.6549725     t=   780438.2
Qu     191473 E=     -393.2116782417 steps=  792 RMS= 0.77065E-03 Markov E=    -409.6549725     t=   780441.5
Qu     191474 E=     -387.5841835931 steps=  866 RMS= 0.78276E-03 Markov E=    -409.6549725     t=   780445.2
Qu     191475 E=     -389.5482847557 steps=  886 RMS= 0.88486E-03 Markov E=    -409.6549725     t=   780449.1
Qu     191476 E=     -395.6714471590 steps= 1152 RMS= 0.98167E-03 Markov E=    -409.6549725     t=   780454.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191477  did not converge
Qu     191477 E=   148529.0255285719 steps= 5601 RMS= 0.11104E-01 Markov E=    -409.6549725     t=   780485.5
Qu     191478 E=     -375.3823699693 steps=  702 RMS= 0.97073E-03 Markov E=    -409.6549725     t=   780488.3
Qu     191479 E=     -394.3731397162 steps=  909 RMS= 0.93561E-03 Markov E=    -409.6549725     t=   780492.3
Qu     191480 E=     -385.2547434456 steps=  733 RMS= 0.88653E-03 Markov E=    -409.6549725     t=   780495.3
Qu     191481 E=     -403.3081959801 steps=  498 RMS= 0.92469E-03 Markov E=    -409.6549725     t=   780497.0
Qu     191482 E=     -406.3488695717 steps=  950 RMS= 0.98239E-03 Markov E=    -409.6549725     t=   780501.2
Qu     191483 E=     -406.3488810255 steps= 1087 RMS= 0.77452E-03 Markov E=    -409.6549725     t=   780506.1
Qu     191484 E=     -395.2961769978 steps=  761 RMS= 0.96380E-03 Markov E=    -409.6549725     t=   780509.2
Qu     191485 E=     -391.2435170006 steps=  583 RMS= 0.94247E-03 Markov E=    -409.6549725     t=   780511.3
Qu     191486 E=     -396.7522710559 steps=  563 RMS= 0.85074E-03 Markov E=    -409.6549725     t=   780513.4
Qu     191487 E=     -396.3354977566 steps=  622 RMS= 0.78791E-03 Markov E=    -409.6549725     t=   780515.8
Qu     191488 E=     -406.3470145453 steps=  719 RMS= 0.84701E-03 Markov E=    -409.6549725     t=   780518.7
Qu     191489 E=     -409.6549641417 steps=  689 RMS= 0.99927E-03 Markov E=    -409.6549725     t=   780521.5
Qu     191490 E=     -407.6191941087 steps=  834 RMS= 0.90087E-03 Markov E=    -409.6549641     t=   780525.1
Qu     191491 E=     -409.6549947282 steps= 1042 RMS= 0.69498E-03 Markov E=    -409.6549641     t=   780530.0
Qu     191492 E=     -392.2239977085 steps=  745 RMS= 0.57434E-03 Markov E=    -409.6549947     t=   780533.0
Qu     191493 E=     -398.5769843189 steps=  641 RMS= 0.91214E-03 Markov E=    -409.6549947     t=   780535.6
Qu     191494 E=     -386.3661756753 steps=  793 RMS= 0.96086E-03 Markov E=    -409.6549947     t=   780539.0
Qu     191495 E=     -406.3488065284 steps=  336 RMS= 0.83530E-03 Markov E=    -409.6549947     t=   780539.9
Qu     191496 E=     -406.3488821037 steps=  825 RMS= 0.54592E-03 Markov E=    -409.6549947     t=   780543.6
Qu     191497 E=     -401.7316739894 steps=  867 RMS= 0.80808E-03 Markov E=    -409.6549947     t=   780547.4
Qu     191498 E=     -409.6549707339 steps=  330 RMS= 0.89523E-03 Markov E=    -409.6549947     t=   780548.3
Qu     191499 E=     -397.3937317507 steps=  697 RMS= 0.96220E-03 Markov E=    -409.6549707     t=   780551.2
Qu     191500 E=     -406.3488705809 steps=  694 RMS= 0.83846E-03 Markov E=    -409.6549707     t=   780554.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     191501 E=     -391.8604834109 steps=  593 RMS= 0.94268E-03 Markov E=    -409.6549707     t=   780556.4
Qu     191502 E=     -394.6469527111 steps=  653 RMS= 0.96009E-03 Markov E=    -409.6549707     t=   780559.0
Qu     191503 E=     -404.1438985927 steps=  370 RMS= 0.94864E-03 Markov E=    -409.6549707     t=   780560.1
Qu     191504 E=     -393.1793693242 steps= 1326 RMS= 0.97538E-03 Markov E=    -409.6549707     t=   780566.6
Qu     191505 E=     -406.3488743785 steps=  813 RMS= 0.50598E-03 Markov E=    -409.6549707     t=   780570.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191506  did not converge
Qu     191506 E=   432059.6492058560 steps= 5747 RMS= 0.55091E-02 Markov E=    -409.6549707     t=   780602.0
Qu     191507 E=     -409.6549646512 steps=  343 RMS= 0.90062E-03 Markov E=    -409.6549707     t=   780602.9
Qu     191508 E=     -401.1228758828 steps=  755 RMS= 0.88299E-03 Markov E=    -409.6549647     t=   780606.0
Qu     191509 E=     2981.9869494265 steps=  982 RMS= 0.98999E-03 Markov E=    -409.6549647     t=   780610.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191510  did not converge
Qu     191510 E=   923885.5073817043 steps= 6893 RMS= 0.20133E-01 Markov E=    -409.6549647     t=   780649.1
Qu     191511 E=     -401.7289302061 steps=  590 RMS= 0.81072E-03 Markov E=    -409.6549647     t=   780651.4
Qu     191512 E=     -403.3071634663 steps=  751 RMS= 0.78398E-03 Markov E=    -409.6549647     t=   780654.6
Qu     191513 E=     -409.6028524905 steps=  352 RMS= 0.96161E-03 Markov E=    -409.6549647     t=   780655.6
Qu     191514 E=     -396.4976113778 steps=  486 RMS= 0.94182E-03 Markov E=    -409.6028525     t=   780657.3
Qu     191515 E=     -390.5587459063 steps=  482 RMS= 0.94347E-03 Markov E=    -409.6028525     t=   780658.9
Qu     191516 E=     -401.5734335524 steps=  707 RMS= 0.97207E-03 Markov E=    -409.6028525     t=   780661.9
Qu     191517 E=     -397.7756265696 steps=  492 RMS= 0.79350E-03 Markov E=    -409.6028525     t=   780663.6
Qu     191518 E=     -392.9259006623 steps=  602 RMS= 0.87941E-03 Markov E=    -409.6028525     t=   780666.0
Qu     191519 E=     -405.8921735639 steps=  398 RMS= 0.96263E-03 Markov E=    -409.6028525     t=   780667.2
Qu     191520 E=     -395.9319230836 steps=  519 RMS= 0.82112E-03 Markov E=    -409.6028525     t=   780669.0
Qu     191521 E=     -401.3690114765 steps=  776 RMS= 0.79960E-03 Markov E=    -409.6028525     t=   780672.3
Qu     191522 E=     -401.8181713006 steps=  434 RMS= 0.88571E-03 Markov E=    -409.6028525     t=   780673.7
Qu     191523 E=     3308.5084709024 steps=  603 RMS= 0.79165E-03 Markov E=    -409.6028525     t=   780676.1
Qu     191524 E=     -405.8922123705 steps=  634 RMS= 0.80584E-03 Markov E=    -409.6028525     t=   780678.6
Qu     191525 E=     -405.8922013653 steps=  475 RMS= 0.92200E-03 Markov E=    -405.8922124     t=   780680.2
Qu     191526 E=     -391.6264147122 steps=  758 RMS= 0.69304E-03 Markov E=    -405.8922014     t=   780683.5
Qu     191527 E=     -401.4713877757 steps=  568 RMS= 0.82549E-03 Markov E=    -405.8922014     t=   780685.5
Qu     191528 E=     -402.2898757354 steps=  585 RMS= 0.92376E-03 Markov E=    -405.8922014     t=   780687.8
Qu     191529 E=     -405.8922154654 steps=  784 RMS= 0.74181E-03 Markov E=    -405.8922014     t=   780691.1
Qu     191530 E=     -405.8922086716 steps=  441 RMS= 0.65596E-03 Markov E=    -405.8922155     t=   780692.5
Qu     191531 E=     -409.6028536183 steps=  324 RMS= 0.68457E-03 Markov E=    -405.8922087     t=   780693.4
Qu     191532 E=     -394.3379356888 steps= 1324 RMS= 0.84309E-03 Markov E=    -409.6028536     t=   780699.4
Qu     191533 E=     -394.5599723957 steps=  571 RMS= 0.99928E-03 Markov E=    -409.6028536     t=   780701.5
Qu     191534 E=     -401.5741867772 steps=  706 RMS= 0.97936E-03 Markov E=    -409.6028536     t=   780704.4
Qu     191535 E=     -405.8921884248 steps=  631 RMS= 0.80161E-03 Markov E=    -409.6028536     t=   780706.9
Qu     191536 E=     -409.6028644535 steps=  373 RMS= 0.93197E-03 Markov E=    -405.8921884     t=   780708.1
Qu     191537 E=     -405.8922197019 steps= 1054 RMS= 0.37766E-03 Markov E=    -409.6028645     t=   780713.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191538  did not converge
Qu     191538 E=   971343.0024062756 steps= 8828 RMS= 0.28624E-01 Markov E=    -409.6028645     t=   780763.6
Qu     191539 E=     -403.4470681204 steps=  459 RMS= 0.96099E-03 Markov E=    -409.6028645     t=   780765.2
Qu     191540 E=     -404.1008009367 steps=  496 RMS= 0.95706E-03 Markov E=    -409.6028645     t=   780766.9
Qu     191541 E=     -403.0689554784 steps=  457 RMS= 0.83938E-03 Markov E=    -409.6028645     t=   780768.4
Qu     191542 E=     -390.2210768449 steps=  498 RMS= 0.73401E-03 Markov E=    -409.6028645     t=   780770.1
Qu     191543 E=     -405.8922093824 steps=  416 RMS= 0.90999E-03 Markov E=    -409.6028645     t=   780771.5
Qu     191544 E=     -409.6028554076 steps=  478 RMS= 0.95486E-03 Markov E=    -409.6028645     t=   780773.1
Qu     191545 E=     -382.5012947710 steps=  626 RMS= 0.89611E-03 Markov E=    -409.6028554     t=   780775.5
Qu     191546 E=     -409.6028718188 steps=  691 RMS= 0.99125E-03 Markov E=    -409.6028554     t=   780778.4
Qu     191547 E=     -406.4630484999 steps=  622 RMS= 0.90135E-03 Markov E=    -409.6028718     t=   780780.9
Qu     191548 E=     -394.5113402809 steps=  752 RMS= 0.90800E-03 Markov E=    -409.6028718     t=   780784.0
Qu     191549 E=     -404.0807518858 steps=  762 RMS= 0.90327E-03 Markov E=    -409.6028718     t=   780787.2
Qu     191550 E=     -402.9649461011 steps=  858 RMS= 0.76192E-03 Markov E=    -409.6028718     t=   780790.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     191551 E=     -403.3105348388 steps=  643 RMS= 0.88401E-03 Markov E=    -409.6028718     t=   780793.3
Qu     191552 E=     -394.5599862382 steps=  777 RMS= 0.71347E-03 Markov E=    -409.6028718     t=   780796.6
Qu     191553 E=     -388.6334585563 steps=  821 RMS= 0.85882E-03 Markov E=    -409.6028718     t=   780800.3
Qu     191554 E=     -393.1167349845 steps=  690 RMS= 0.97473E-03 Markov E=    -409.6028718     t=   780803.1
Qu     191555 E=     -407.4550947545 steps=  492 RMS= 0.89066E-03 Markov E=    -409.6028718     t=   780804.8
Qu     191556 E=     -403.9360611566 steps=  687 RMS= 0.90344E-03 Markov E=    -407.4550948     t=   780807.6
Qu     191557 E=     -403.4774715929 steps=  348 RMS= 0.99220E-03 Markov E=    -407.4550948     t=   780808.6
Qu     191558 E=     -395.8028372148 steps=  415 RMS= 0.90895E-03 Markov E=    -407.4550948     t=   780809.9
Qu     191559 E=     -403.9360727044 steps=  674 RMS= 0.76524E-03 Markov E=    -407.4550948     t=   780812.7
Qu     191560 E=     -400.2559438983 steps=  798 RMS= 0.86053E-03 Markov E=    -407.4550948     t=   780816.1
Qu     191561 E=     -395.6343821986 steps=  490 RMS= 0.87584E-03 Markov E=    -407.4550948     t=   780817.8
Qu     191562 E=     -405.6620126108 steps=  634 RMS= 0.74188E-03 Markov E=    -407.4550948     t=   780820.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191563  did not converge
Qu     191563 E=   426671.2276816437 steps= 6662 RMS= 0.69079E-02 Markov E=    -405.6620126     t=   780857.0
Qu     191564 E=     -405.6597949069 steps=  373 RMS= 0.92750E-03 Markov E=    -405.6620126     t=   780858.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191565  did not converge
Qu     191565 E=   562939.1085368718 steps= 6881 RMS= 0.66657E-02 Markov E=    -405.6597949     t=   780897.5
Qu     191566 E=     -403.9173912076 steps=  596 RMS= 0.84522E-03 Markov E=    -405.6597949     t=   780899.8
Qu     191567 E=     -405.6636142761 steps=  788 RMS= 0.67912E-03 Markov E=    -405.6597949     t=   780903.2
Qu     191568 E=     -392.5434982276 steps=  711 RMS= 0.92730E-03 Markov E=    -405.6636143     t=   780906.1
Qu     191569 E=     -397.5981528274 steps=  447 RMS= 0.98181E-03 Markov E=    -405.6636143     t=   780907.5
Qu     191570 E=     -399.3969665516 steps=  670 RMS= 0.83396E-03 Markov E=    -405.6636143     t=   780910.2
Qu     191571 E=     -400.5377765135 steps=  404 RMS= 0.95904E-03 Markov E=    -405.6636143     t=   780911.5
Qu     191572 E=     -407.2480160017 steps=  360 RMS= 0.99441E-03 Markov E=    -405.6636143     t=   780912.5
Qu     191573 E=     -403.3354815272 steps=  403 RMS= 0.88158E-03 Markov E=    -407.2480160     t=   780913.8
Qu     191574 E=     -405.6597753294 steps=  502 RMS= 0.99599E-03 Markov E=    -407.2480160     t=   780915.6
Qu     191575 E=     -405.6597940525 steps=  608 RMS= 0.93035E-03 Markov E=    -407.2480160     t=   780917.9
Qu     191576 E=     -405.6597581110 steps=  569 RMS= 0.95109E-03 Markov E=    -407.2480160     t=   780920.1
Qu     191577 E=     -390.8302841513 steps=  576 RMS= 0.77769E-03 Markov E=    -407.2480160     t=   780922.2
Qu     191578 E=     -403.5648955585 steps=  670 RMS= 0.90568E-03 Markov E=    -407.2480160     t=   780924.9
Qu     191579 E=     -394.1281521146 steps=  676 RMS= 0.94426E-03 Markov E=    -407.2480160     t=   780927.6
Qu     191580 E=     -409.6028637003 steps=  474 RMS= 0.88418E-03 Markov E=    -407.2480160     t=   780929.2
Qu     191581 E=     -409.6028449629 steps=  340 RMS= 0.95481E-03 Markov E=    -409.6028637     t=   780930.1
Qu     191582 E=     -393.1554874259 steps=  672 RMS= 0.92384E-03 Markov E=    -409.6028450     t=   780932.8
Qu     191583 E=     -403.6902605168 steps=  581 RMS= 0.87608E-03 Markov E=    -409.6028450     t=   780935.1
Qu     191584 E=     -409.4997523363 steps=  399 RMS= 0.92068E-03 Markov E=    -409.6028450     t=   780936.3
Qu     191585 E=     -383.7626827986 steps=  971 RMS= 0.89409E-03 Markov E=    -409.4997523     t=   780940.7
Qu     191586 E=     -391.5264170201 steps=  584 RMS= 0.98908E-03 Markov E=    -409.4997523     t=   780942.9
Qu     191587 E=     -408.8464088668 steps=  562 RMS= 0.95368E-03 Markov E=    -409.4997523     t=   780945.0
Qu     191588 E=     -402.8853853786 steps=  427 RMS= 0.83161E-03 Markov E=    -408.8464089     t=   780946.4
Qu     191589 E=     -396.2979258681 steps=  574 RMS= 0.97075E-03 Markov E=    -408.8464089     t=   780948.6
Qu     191590 E=     -404.9377520179 steps=  344 RMS= 0.84998E-03 Markov E=    -408.8464089     t=   780949.5
Qu     191591 E=     -398.4714218313 steps=  694 RMS= 0.78037E-03 Markov E=    -408.8464089     t=   780952.3
Qu     191592 E=     -406.9886951879 steps=  340 RMS= 0.92822E-03 Markov E=    -408.8464089     t=   780953.3
Qu     191593 E=     -391.3863255805 steps=  793 RMS= 0.81138E-03 Markov E=    -406.9886952     t=   780956.7
Qu     191594 E=     -404.9377648318 steps=  430 RMS= 0.98686E-03 Markov E=    -406.9886952     t=   780958.0
Qu     191595 E=     -404.9377581575 steps=  468 RMS= 0.81056E-03 Markov E=    -404.9377648     t=   780959.6
Qu     191596 E=     -404.9377960156 steps=  594 RMS= 0.94977E-03 Markov E=    -404.9377582     t=   780961.9
Qu     191597 E=     -404.4021061238 steps=  506 RMS= 0.96352E-03 Markov E=    -404.9377960     t=   780963.7
Qu     191598 E=     -387.4350593004 steps=  859 RMS= 0.65747E-03 Markov E=    -404.9377960     t=   780967.5
Qu     191599 E=     -404.9415703394 steps=  643 RMS= 0.98575E-03 Markov E=    -404.9377960     t=   780970.0
Qu     191600 E=     -391.1074315692 steps=  481 RMS= 0.96517E-03 Markov E=    -404.9415703     t=   780971.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     191601 E=     -410.3144361750 steps=  442 RMS= 0.74982E-03 Markov E=    -404.9415703     t=   780973.2
Qu     191602 E=     -410.3144320513 steps=  511 RMS= 0.99910E-03 Markov E=    -410.3144362     t=   780975.0
WARNING - Quench  191603  did not converge
Qu     191603 E=  1045297.5735923250 steps=10000 RMS=  5.7234     Markov E=    -410.3144321     t=   781031.0
Qu     191604 E=     -394.2104468878 steps=  738 RMS= 0.79282E-03 Markov E=    -410.3144321     t=   781034.0
Qu     191605 E=     -384.5304697450 steps=  608 RMS= 0.98094E-03 Markov E=    -410.3144321     t=   781036.3
Qu     191606 E=     -402.0713373950 steps=  505 RMS= 0.98545E-03 Markov E=    -410.3144321     t=   781038.0
Qu     191607 E=     -406.7830567873 steps=  511 RMS= 0.89619E-03 Markov E=    -410.3144321     t=   781039.8
Qu     191608 E=     -398.9701263492 steps=  744 RMS= 0.99030E-03 Markov E=    -410.3144321     t=   781042.9
Qu     191609 E=     -402.7993906234 steps=  330 RMS= 0.93505E-03 Markov E=    -410.3144321     t=   781043.8
Qu     191610 E=     -403.4071447167 steps=  522 RMS= 0.92201E-03 Markov E=    -410.3144321     t=   781045.7
Qu     191611 E=     -403.0210238747 steps=  474 RMS= 0.92681E-03 Markov E=    -410.3144321     t=   781047.3
Qu     191612 E=     -387.7837799894 steps=  869 RMS= 0.66181E-03 Markov E=    -410.3144321     t=   781051.1
Qu     191613 E=     -371.4827159513 steps=  845 RMS= 0.91088E-03 Markov E=    -410.3144321     t=   781054.8
WARNING - Quench  191614  did not converge
Qu     191614 E=  1455095.0269508730 steps=10000 RMS=  1.5586     Markov E=    -410.3144321     t=   781110.8
Qu     191615 E=     -410.2009201655 steps=  315 RMS= 0.96122E-03 Markov E=    -410.3144321     t=   781111.6
Qu     191616 E=     -406.1517054186 steps=  534 RMS= 0.93136E-03 Markov E=    -410.2009202     t=   781113.6
Qu     191617 E=     -399.3105088040 steps=  510 RMS= 0.94192E-03 Markov E=    -410.2009202     t=   781115.4
Qu     191618 E=     -406.1516877787 steps=  331 RMS= 0.88461E-03 Markov E=    -410.2009202     t=   781116.3
Qu     191619 E=     -409.4717375568 steps=  343 RMS= 0.96694E-03 Markov E=    -410.2009202     t=   781117.2
Qu     191620 E=     -404.1459345018 steps=  609 RMS= 0.95725E-03 Markov E=    -410.2009202     t=   781119.5
Qu     191621 E=     -406.1516875414 steps=  388 RMS= 0.96267E-03 Markov E=    -410.2009202     t=   781120.7
Qu     191622 E=     -408.4496347278 steps=  604 RMS= 0.70896E-03 Markov E=    -410.2009202     t=   781123.0
Qu     191623 E=     -404.5418192557 steps=  399 RMS= 0.98164E-03 Markov E=    -408.4496347     t=   781124.3
Qu     191624 E=     -404.2545848747 steps=  600 RMS= 0.87295E-03 Markov E=    -408.4496347     t=   781126.5
Qu     191625 E=     -402.7611975783 steps=  685 RMS= 0.79015E-03 Markov E=    -408.4496347     t=   781129.3
WARNING - Quench  191626  did not converge
Qu     191626 E=  2878742.0210708450 steps=10000 RMS= 0.16367     Markov E=    -408.4496347     t=   781185.1
Qu     191627 E=     -408.4496122122 steps=  347 RMS= 0.83566E-03 Markov E=    -408.4496347     t=   781186.1
Qu     191628 E=     -393.7007808467 steps= 1238 RMS= 0.85224E-03 Markov E=    -408.4496122     t=   781191.8
Qu     191629 E=     -408.4495832228 steps=  355 RMS= 0.99543E-03 Markov E=    -408.4496122     t=   781192.9
Qu     191630 E=     -395.5620498546 steps=  945 RMS= 0.78284E-03 Markov E=    -408.4495832     t=   781197.0
Qu     191631 E=     -411.7141904080 steps=  606 RMS= 0.96218E-03 Markov E=    -408.4495832     t=   781199.5
Qu     191632 E=     -411.7145638829 steps=  623 RMS= 0.91797E-03 Markov E=    -411.7141904     t=   781201.9
Qu     191633 E=     -411.7141920708 steps=  546 RMS= 0.93599E-03 Markov E=    -411.7145639     t=   781204.0
Qu     191634 E=     -402.8917220394 steps=  541 RMS= 0.97236E-03 Markov E=    -411.7141921     t=   781206.0
Qu     191635 E=     -402.7601543466 steps=  582 RMS= 0.96420E-03 Markov E=    -411.7141921     t=   781208.2
Qu     191636 E=     -408.6465069133 steps=  334 RMS= 0.80395E-03 Markov E=    -411.7141921     t=   781209.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191637  did not converge
Qu     191637 E=     -389.9774043169 steps=  993 RMS= 0.57727E-02 Markov E=    -411.7141921     t=   781213.7
Qu     191638 E=     -411.7141921953 steps=  677 RMS= 0.72523E-03 Markov E=    -411.7141921     t=   781216.5
Qu     191639 E=     -402.0400782562 steps=  664 RMS= 0.75093E-03 Markov E=    -411.7141922     t=   781219.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191640  did not converge
Qu     191640 E=   418576.6860573271 steps= 5988 RMS= 0.11634E-01 Markov E=    -411.7141922     t=   781253.5
Qu     191641 E=     -402.3028959434 steps=  505 RMS= 0.87757E-03 Markov E=    -411.7141922     t=   781255.3
Qu     191642 E=     -405.3848825919 steps=  419 RMS= 0.77677E-03 Markov E=    -411.7141922     t=   781256.6
Qu     191643 E=     -411.7141933030 steps=  427 RMS= 0.92363E-03 Markov E=    -411.7141922     t=   781258.0
Qu     191644 E=     -392.7084988211 steps=  683 RMS= 0.84244E-03 Markov E=    -411.7141933     t=   781260.7
Qu     191645 E=     -408.6465192257 steps=  369 RMS= 0.98550E-03 Markov E=    -411.7141933     t=   781261.8
Qu     191646 E=     -404.5418216271 steps=  364 RMS= 0.77177E-03 Markov E=    -411.7141933     t=   781262.9
Qu     191647 E=     -411.7141926555 steps=  576 RMS= 0.95856E-03 Markov E=    -411.7141933     t=   781265.0
Qu     191648 E=     -411.7141825285 steps=  334 RMS= 0.95041E-03 Markov E=    -411.7141927     t=   781265.9
Qu     191649 E=     -411.7141813999 steps=  568 RMS= 0.94004E-03 Markov E=    -411.7141825     t=   781268.0
Qu     191650 E=     -411.7141735982 steps=  337 RMS= 0.83738E-03 Markov E=    -411.7141814     t=   781269.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     191651 E=     -408.4496171374 steps=  369 RMS= 0.84480E-03 Markov E=    -411.7141736     t=   781270.1
Qu     191652 E=     -405.3848782052 steps=  470 RMS= 0.87355E-03 Markov E=    -411.7141736     t=   781271.6
Qu     191653 E=     -404.2534522544 steps=  647 RMS= 0.89668E-03 Markov E=    -411.7141736     t=   781274.2
Qu     191654 E=     -411.7141891111 steps=  542 RMS= 0.72923E-03 Markov E=    -411.7141736     t=   781276.1
Qu     191655 E=     -400.0705424158 steps=  479 RMS= 0.84306E-03 Markov E=    -411.7141891     t=   781277.7
Qu     191656 E=     -411.7141925100 steps=  395 RMS= 0.80326E-03 Markov E=    -411.7141891     t=   781278.9
Qu     191657 E=     -411.7141802286 steps=  347 RMS= 0.99987E-03 Markov E=    -411.7141925     t=   781279.9
Qu     191658 E=     -411.7141874301 steps=  342 RMS= 0.92172E-03 Markov E=    -411.7141802     t=   781280.9
Qu     191659 E=     -408.8464148450 steps=  472 RMS= 0.66120E-03 Markov E=    -411.7141874     t=   781282.5
Qu     191660 E=     -411.7141944320 steps=  701 RMS= 0.99017E-03 Markov E=    -411.7141874     t=   781285.4
Qu     191661 E=     -411.7141553841 steps=  319 RMS= 0.86658E-03 Markov E=    -411.7141944     t=   781286.3
Qu     191662 E=     -411.7141933203 steps=  462 RMS= 0.85766E-03 Markov E=    -411.7141554     t=   781287.8
Qu     191663 E=     -397.3638315681 steps=  782 RMS= 0.98747E-03 Markov E=    -411.7141933     t=   781291.2
Qu     191664 E=     -411.7141770818 steps=  376 RMS= 0.99244E-03 Markov E=    -411.7141933     t=   781292.3
Qu     191665 E=     -411.7141897982 steps=  679 RMS= 0.94653E-03 Markov E=    -411.7141771     t=   781295.2
Qu     191666 E=     -393.3751118995 steps=  765 RMS= 0.74457E-03 Markov E=    -411.7141898     t=   781298.4
Qu     191667 E=     -411.7355091298 steps=  788 RMS= 0.85280E-03 Markov E=    -411.7141898     t=   781301.6
Qu     191668 E=     -404.2502508275 steps=  718 RMS= 0.93522E-03 Markov E=    -411.7355091     t=   781304.5
Qu     191669 E=     -403.8136266077 steps=  407 RMS= 0.69844E-03 Markov E=    -411.7355091     t=   781305.8
Qu     191670 E=     -400.5010911743 steps=  503 RMS= 0.78367E-03 Markov E=    -411.7355091     t=   781307.6
Qu     191671 E=     -411.7141852582 steps=  367 RMS= 0.91276E-03 Markov E=    -411.7355091     t=   781308.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191672  did not converge
Qu     191672 E=  1063706.4151817900 steps= 7360 RMS= 0.10432     Markov E=    -411.7141853     t=   781351.1
Qu     191673 E=     -398.8126170629 steps=  858 RMS= 0.86012E-03 Markov E=    -411.7141853     t=   781354.9
Qu     191674 E=     -402.4320892522 steps=  530 RMS= 0.98214E-03 Markov E=    -411.7141853     t=   781356.8
Qu     191675 E=     -402.9329333894 steps=  493 RMS= 0.76864E-03 Markov E=    -411.7141853     t=   781358.5
Qu     191676 E=     -402.9329227072 steps=  470 RMS= 0.99772E-03 Markov E=    -402.9329334     t=   781360.1
Qu     191677 E=     -402.9329290741 steps=  505 RMS= 0.99955E-03 Markov E=    -402.9329227     t=   781362.0
Qu     191678 E=     -402.9329226189 steps=  500 RMS= 0.94674E-03 Markov E=    -402.9329291     t=   781363.8
WARNING - Quench  191679  did not converge
Qu     191679 E=   419319.1670268570 steps=10000 RMS= 0.77668E-01 Markov E=    -402.9329226     t=   781419.3
Qu     191680 E=     -402.9450152875 steps=  591 RMS= 0.63948E-03 Markov E=    -402.9329226     t=   781421.5
Qu     191681 E=     -402.9329221924 steps=  458 RMS= 0.88067E-03 Markov E=    -402.9450153     t=   781423.0
Qu     191682 E=     -402.9410411066 steps=  520 RMS= 0.86545E-03 Markov E=    -402.9329222     t=   781424.9
Qu     191683 E=     -402.9329130097 steps=  458 RMS= 0.95234E-03 Markov E=    -402.9410411     t=   781426.4
Qu     191684 E=     -402.9329211787 steps=  488 RMS= 0.81293E-03 Markov E=    -402.9329130     t=   781428.2
Qu     191685 E=     -402.9522171014 steps=  586 RMS= 0.82906E-03 Markov E=    -402.9329212     t=   781430.4
Qu     191686 E=     -402.9329314962 steps=  587 RMS= 0.67020E-03 Markov E=    -402.9522171     t=   781432.6
Qu     191687 E=     -402.9329265459 steps=  522 RMS= 0.87952E-03 Markov E=    -402.9329315     t=   781434.5
Qu     191688 E=     -385.4796249674 steps= 1056 RMS= 0.67857E-03 Markov E=    -402.9329265     t=   781439.2
Qu     191689 E=     -402.9329248482 steps=  456 RMS= 0.70939E-03 Markov E=    -402.9329265     t=   781440.7
Qu     191690 E=     -402.9329157468 steps=  446 RMS= 0.82660E-03 Markov E=    -402.9329248     t=   781442.1
Qu     191691 E=     -402.9387923114 steps=  638 RMS= 0.92026E-03 Markov E=    -402.9329157     t=   781444.7
Qu     191692 E=     -402.9328899715 steps=  555 RMS= 0.86172E-03 Markov E=    -402.9387923     t=   781446.7
Qu     191693 E=     -402.9382522231 steps=  553 RMS= 0.98804E-03 Markov E=    -402.9328900     t=   781448.8
Qu     191694 E=     -402.9329264583 steps=  586 RMS= 0.90756E-03 Markov E=    -402.9382522     t=   781451.0
Qu     191695 E=     -402.9329204502 steps=  495 RMS= 0.93541E-03 Markov E=    -402.9329265     t=   781452.7
Qu     191696 E=     -411.5823573678 steps=  704 RMS= 0.71220E-03 Markov E=    -402.9329205     t=   781455.7
WARNING - Quench  191697  did not converge
Qu     191697 E=  1011012.0512173010 steps=10000 RMS= 0.98219     Markov E=    -411.5823574     t=   781513.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191698  did not converge
Qu     191698 E=   912826.9925235076 steps= 7828 RMS= 0.20225E-01 Markov E=    -411.5823574     t=   781558.7
Qu     191699 E=     -411.5823535743 steps=  320 RMS= 0.70926E-03 Markov E=    -411.5823574     t=   781559.6
Qu     191700 E=     -392.9933680345 steps=  969 RMS= 0.90838E-03 Markov E=    -411.5823536     t=   781563.8
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     191701 E=     -398.4402927484 steps=  500 RMS= 0.99832E-03 Markov E=    -411.5823536     t=   781565.6
Qu     191702 E=     -407.8201367047 steps=  348 RMS= 0.90478E-03 Markov E=    -411.5823536     t=   781566.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191703  did not converge
Qu     191703 E=   912822.7761247682 steps= 7329 RMS= 0.59566E-01 Markov E=    -411.5823536     t=   781609.0
Qu     191704 E=     -369.8670933136 steps=  809 RMS= 0.76685E-03 Markov E=    -411.5823536     t=   781612.5
Qu     191705 E=     -409.5165116550 steps=  736 RMS= 0.90014E-03 Markov E=    -411.5823536     t=   781615.6
Qu     191706 E=     -403.0609877521 steps=  686 RMS= 0.93715E-03 Markov E=    -411.5823536     t=   781618.5
Qu     191707 E=     -411.5823565682 steps=  377 RMS= 0.97488E-03 Markov E=    -411.5823536     t=   781619.6
Qu     191708 E=     -397.3638336290 steps=  505 RMS= 0.80198E-03 Markov E=    -411.5823566     t=   781621.4
Qu     191709 E=     3316.8209098498 steps= 1013 RMS= 0.92124E-03 Markov E=    -411.5823566     t=   781626.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191710  did not converge
Qu     191710 E= 49136343.0043206400 steps=  255 RMS=  2107.4     Markov E=    -411.5823566     t=   781627.2
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
GLY   6 in SEG  1 has failed the amide bond check with angle****** IICD=    55
 AMIDE BOND CHECK FAILED - discarding structure
Qu     191711 E=     -402.8980631841 steps=  471 RMS= 0.96731E-03 Markov E=    -411.5823566     t=   781628.8
Qu     191712 E=     -402.9296228861 steps=  859 RMS= 0.78110E-03 Markov E=    -411.5823566     t=   781632.5
Qu     191713 E=     -386.6486706404 steps=  448 RMS= 0.85546E-03 Markov E=    -411.5823566     t=   781634.0
Qu     191714 E=     -411.5823673211 steps=  640 RMS= 0.93221E-03 Markov E=    -411.5823566     t=   781636.6
Qu     191715 E=     -411.5823652832 steps=  371 RMS= 0.82996E-03 Markov E=    -411.5823673     t=   781637.7
Qu     191716 E=     -402.9329365460 steps=  475 RMS= 0.52931E-03 Markov E=    -411.5823653     t=   781639.3
Qu     191717 E=     -402.9329301661 steps=  494 RMS= 0.85335E-03 Markov E=    -402.9329365     t=   781641.0
Qu     191718 E=     -402.9409543338 steps=  702 RMS= 0.65929E-03 Markov E=    -402.9329302     t=   781643.8
Qu     191719 E=     -402.8814346516 steps=  633 RMS= 0.68667E-03 Markov E=    -402.9409543     t=   781646.2
Qu     191720 E=     -402.1063446858 steps=  895 RMS= 0.96026E-03 Markov E=    -402.8814347     t=   781650.2
Qu     191721 E=     -402.0416994228 steps=  374 RMS= 0.97909E-03 Markov E=    -402.1063447     t=   781651.4
Qu     191722 E=     -402.0417437975 steps=  370 RMS= 0.88615E-03 Markov E=    -402.0416994     t=   781652.5
Qu     191723 E=     -402.0417311952 steps=  438 RMS= 0.98973E-03 Markov E=    -402.0417438     t=   781654.0
Qu     191724 E=     -402.0417347578 steps=  409 RMS= 0.86494E-03 Markov E=    -402.0417312     t=   781655.2
Qu     191725 E=     -403.8335090426 steps=  447 RMS= 0.94926E-03 Markov E=    -402.0417348     t=   781656.7
Qu     191726 E=     -395.9041772758 steps=  693 RMS= 0.91112E-03 Markov E=    -403.8335090     t=   781659.6
Qu     191727 E=     -400.1985327540 steps=  592 RMS= 0.96348E-03 Markov E=    -403.8335090     t=   781661.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191728  did not converge
Qu     191728 E=     -390.0808510090 steps=  987 RMS= 0.45372     Markov E=    -403.8335090     t=   781666.4
Qu     191729 E=     -411.5823644563 steps=  708 RMS= 0.62647E-03 Markov E=    -403.8335090     t=   781669.3
Qu     191730 E=     -403.7411773391 steps=  651 RMS= 0.87039E-03 Markov E=    -411.5823645     t=   781672.0
Qu     191731 E=     -411.5823619228 steps=  382 RMS= 0.97335E-03 Markov E=    -411.5823645     t=   781673.2
Qu     191732 E=     -395.4483998919 steps=  506 RMS= 0.99687E-03 Markov E=    -411.5823619     t=   781675.0
Qu     191733 E=     -411.5823622253 steps=  464 RMS= 0.92876E-03 Markov E=    -411.5823619     t=   781676.6
Qu     191734 E=     -402.9328864386 steps=  545 RMS= 0.98699E-03 Markov E=    -411.5823622     t=   781678.5
Qu     191735 E=     -411.5823694741 steps=  556 RMS= 0.89983E-03 Markov E=    -411.5823622     t=   781680.5
Qu     191736 E=     -402.0306976760 steps=  675 RMS= 0.86442E-03 Markov E=    -411.5823695     t=   781683.2
Qu     191737 E=     -392.4537383823 steps=  884 RMS= 0.78994E-03 Markov E=    -411.5823695     t=   781687.1
Qu     191738 E=     -404.9568061400 steps=  441 RMS= 0.64478E-03 Markov E=    -411.5823695     t=   781688.5
Qu     191739 E=     -399.9914767091 steps=  567 RMS= 0.81149E-03 Markov E=    -411.5823695     t=   781690.6
Qu     191740 E=     -397.4496637715 steps=  931 RMS= 0.75608E-03 Markov E=    -411.5823695     t=   781694.8
Qu     191741 E=     -411.5823725817 steps=  637 RMS= 0.86080E-03 Markov E=    -411.5823695     t=   781697.3
Qu     191742 E=     -405.1140489253 steps=  579 RMS= 0.96881E-03 Markov E=    -411.5823726     t=   781699.6
Qu     191743 E=     -411.5823615999 steps=  464 RMS= 0.83060E-03 Markov E=    -411.5823726     t=   781701.2
Qu     191744 E=     -411.5823578510 steps=  380 RMS= 0.83609E-03 Markov E=    -411.5823616     t=   781702.3
Qu     191745 E=     -411.5823337737 steps=  670 RMS= 0.97918E-03 Markov E=    -411.5823579     t=   781705.1
Qu     191746 E=     -407.3619852652 steps=  361 RMS= 0.94119E-03 Markov E=    -411.5823338     t=   781706.1
Qu     191747 E=     -411.5823391537 steps=  544 RMS= 0.89150E-03 Markov E=    -411.5823338     t=   781708.2
Qu     191748 E=     -397.4496695367 steps=  544 RMS= 0.94265E-03 Markov E=    -411.5823392     t=   781710.2
Qu     191749 E=     -411.5823442105 steps=  389 RMS= 0.98095E-03 Markov E=    -411.5823392     t=   781711.3
Qu     191750 E=     -400.1985935411 steps=  503 RMS= 0.87407E-03 Markov E=    -411.5823442     t=   781713.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     191751 E=     -395.4996226827 steps=  732 RMS= 0.76039E-03 Markov E=    -411.5823442     t=   781716.2
Qu     191752 E=     -403.2088878739 steps=  597 RMS= 0.89521E-03 Markov E=    -411.5823442     t=   781718.4
Qu     191753 E=     -388.3095775691 steps=  547 RMS= 0.87629E-03 Markov E=    -411.5823442     t=   781720.4
Qu     191754 E=     -405.6639400856 steps=  728 RMS= 0.56402E-03 Markov E=    -411.5823442     t=   781723.4
Qu     191755 E=   148618.6400649899 steps= 4367 RMS= 0.66452E-03 Markov E=    -411.5823442     t=   781747.5
Qu     191756 E=     -411.5823493087 steps=  594 RMS= 0.89139E-03 Markov E=    -411.5823442     t=   781749.9
Qu     191757 E=     -409.5164285454 steps=  843 RMS= 0.87541E-03 Markov E=    -411.5823493     t=   781753.5
Qu     191758 E=     -408.7012828806 steps=  397 RMS= 0.65927E-03 Markov E=    -411.5823493     t=   781754.7
Qu     191759 E=     -404.9567678208 steps=  499 RMS= 0.95253E-03 Markov E=    -411.5823493     t=   781756.5
Qu     191760 E=     -402.9305998260 steps=  705 RMS= 0.93917E-03 Markov E=    -411.5823493     t=   781759.3
Qu     191761 E=     -408.7012698447 steps=  363 RMS= 0.98098E-03 Markov E=    -411.5823493     t=   781760.4
Qu     191762 E=     -384.5741955923 steps=  677 RMS= 0.83592E-03 Markov E=    -411.5823493     t=   781763.0
WARNING - Quench  191763  did not converge
Qu     191763 E=  1019783.1160805810 steps=10000 RMS=  1.0336     Markov E=    -411.5823493     t=   781819.0
Qu     191764 E=     -402.9382790516 steps=  474 RMS= 0.96836E-03 Markov E=    -411.5823493     t=   781820.6
Qu     191765 E=     -387.1451508707 steps=  781 RMS= 0.86422E-03 Markov E=    -411.5823493     t=   781823.8
Qu     191766 E=     -395.9110556083 steps=  530 RMS= 0.97158E-03 Markov E=    -411.5823493     t=   781825.8
WARNING - Quench  191767  did not converge
Qu     191767 E=  1863764.2631582540 steps=10000 RMS=  7.3617     Markov E=    -411.5823493     t=   781882.1
Qu     191768 E=     -411.5823557141 steps=  353 RMS= 0.89513E-03 Markov E=    -411.5823493     t=   781883.1
Qu     191769 E=     -390.7447045205 steps=  706 RMS= 0.97768E-03 Markov E=    -411.5823557     t=   781886.0
WARNING - Quench  191770  did not converge
Qu     191770 E=  1011010.7230512580 steps=10000 RMS= 0.13270     Markov E=    -411.5823557     t=   781942.8
Qu     191771 E=     -386.8528412409 steps=  596 RMS= 0.89661E-03 Markov E=    -411.5823557     t=   781945.0
Qu     191772 E=     -394.0769732924 steps=  474 RMS= 0.90085E-03 Markov E=    -411.5823557     t=   781946.6
Qu     191773 E=     -402.8783011886 steps=  672 RMS= 0.87729E-03 Markov E=    -411.5823557     t=   781949.2
Qu     191774 E=     -393.1053152921 steps=  508 RMS= 0.98658E-03 Markov E=    -411.5823557     t=   781951.0
Qu     191775 E=     -404.9568000570 steps=  408 RMS= 0.89830E-03 Markov E=    -411.5823557     t=   781952.2
Qu     191776 E=     -411.5823684672 steps=  375 RMS= 0.88537E-03 Markov E=    -411.5823557     t=   781953.3
Qu     191777 E=     -411.5827589088 steps=  665 RMS= 0.86645E-03 Markov E=    -411.5823685     t=   781955.9
Qu     191778 E=     -411.5823405206 steps=  373 RMS= 0.91198E-03 Markov E=    -411.5827589     t=   781957.0
Qu     191779 E=     -411.5823684871 steps=  556 RMS= 0.95737E-03 Markov E=    -411.5823405     t=   781959.1
Qu     191780 E=     -400.2784380484 steps=  475 RMS= 0.52825E-03 Markov E=    -411.5823685     t=   781960.7
Qu     191781 E=     -399.9221576981 steps=  674 RMS= 0.93737E-03 Markov E=    -411.5823685     t=   781963.5
Qu     191782 E=     -411.5823696607 steps=  789 RMS= 0.74395E-03 Markov E=    -411.5823685     t=   781966.8
Qu     191783 E=     3274.6738113119 steps=  919 RMS= 0.87398E-03 Markov E=    -411.5823697     t=   781971.0
Qu     191784 E=     -398.9939083329 steps=  565 RMS= 0.79156E-03 Markov E=    -411.5823697     t=   781973.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191785  did not converge
Qu     191785 E=   418576.5855270216 steps= 9467 RMS= 0.30346E-02 Markov E=    -411.5823697     t=   782028.4
Qu     191786 E=     -403.8326332890 steps=  659 RMS= 0.99572E-03 Markov E=    -411.5823697     t=   782031.1
Qu     191787 E=     -407.3535992472 steps=  392 RMS= 0.74662E-03 Markov E=    -411.5823697     t=   782032.3
Qu     191788 E=     -411.5841873971 steps=  773 RMS= 0.58388E-03 Markov E=    -411.5823697     t=   782035.5
Qu     191789 E=     -385.3482160096 steps=  982 RMS= 0.86944E-03 Markov E=    -411.5841874     t=   782040.0
Qu     191790 E=     -402.9328893629 steps=  717 RMS= 0.93400E-03 Markov E=    -411.5841874     t=   782042.9
Qu     191791 E=     -411.6047322820 steps=  614 RMS= 0.92428E-03 Markov E=    -411.5841874     t=   782045.2
WARNING - Quench  191792  did not converge
Qu     191792 E=  1644871.6023862730 steps=10000 RMS=  2.4565     Markov E=    -411.6047323     t=   782102.6
Qu     191793 E=     -394.9807754126 steps=  672 RMS= 0.97298E-03 Markov E=    -411.6047323     t=   782105.4
Qu     191794 E=     -411.5823497509 steps=  357 RMS= 0.84547E-03 Markov E=    -411.6047323     t=   782106.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191795  did not converge
Qu     191795 E=   405166.2003275717 steps= 4977 RMS= 0.14865E-01 Markov E=    -411.5823498     t=   782134.9
WARNING - Quench  191796  did not converge
Qu     191796 E=  1548235.6665310740 steps=10000 RMS=  1.5567     Markov E=    -411.5823498     t=   782191.7
Qu     191797 E=     -399.8961069807 steps=  388 RMS= 0.87622E-03 Markov E=    -411.5823498     t=   782192.9
Qu     191798 E=     -411.5823152895 steps=  326 RMS= 0.81808E-03 Markov E=    -411.5823498     t=   782193.8
Qu     191799 E=     -411.5823634952 steps=  421 RMS= 0.98412E-03 Markov E=    -411.5823153     t=   782195.1
Qu     191800 E=     -411.5823562916 steps=  300 RMS= 0.76204E-03 Markov E=    -411.5823635     t=   782195.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     191801 E=     -387.1904419203 steps=  628 RMS= 0.93713E-03 Markov E=    -411.5823563     t=   782198.3
Qu     191802 E=     -411.5823521860 steps=  551 RMS= 0.97886E-03 Markov E=    -411.5823563     t=   782200.4
Qu     191803 E=     -392.0870983586 steps=  681 RMS= 0.69656E-03 Markov E=    -411.5823522     t=   782203.0
Qu     191804 E=     -402.9329600476 steps=  841 RMS= 0.85530E-03 Markov E=    -411.5823522     t=   782206.6
Qu     191805 E=     -388.6149936404 steps=  898 RMS= 0.64603E-03 Markov E=    -411.5823522     t=   782210.3
Qu     191806 E=     -411.5823229065 steps=  410 RMS= 0.97569E-03 Markov E=    -411.5823522     t=   782211.6
Qu     191807 E=     -400.6369782361 steps=  557 RMS= 0.86871E-03 Markov E=    -411.5823229     t=   782213.7
Qu     191808 E=     -411.5823456032 steps=  336 RMS= 0.99539E-03 Markov E=    -411.5823229     t=   782214.7
Qu     191809 E=     -411.5823699337 steps=  425 RMS= 0.97401E-03 Markov E=    -411.5823456     t=   782216.1
Qu     191810 E=     -404.9568135607 steps=  443 RMS= 0.90263E-03 Markov E=    -411.5823699     t=   782217.5
Qu     191811 E=     -402.8699882409 steps=  469 RMS= 0.91771E-03 Markov E=    -411.5823699     t=   782219.1
Qu     191812 E=     -400.3587542944 steps=  757 RMS= 0.87075E-03 Markov E=    -411.5823699     t=   782222.2
Qu     191813 E=     -411.5823659087 steps=  384 RMS= 0.65434E-03 Markov E=    -411.5823699     t=   782223.4
Qu     191814 E=     -411.5823621780 steps=  621 RMS= 0.95457E-03 Markov E=    -411.5823659     t=   782225.9
Qu     191815 E=     -397.5547338774 steps=  636 RMS= 0.99209E-03 Markov E=    -411.5823622     t=   782228.3
Qu     191816 E=     -398.6622525747 steps=  893 RMS= 0.95321E-03 Markov E=    -411.5823622     t=   782232.3
Qu     191817 E=     -402.9309176786 steps=  685 RMS= 0.82678E-03 Markov E=    -411.5823622     t=   782235.0
Qu     191818 E=     -397.4496718523 steps=  547 RMS= 0.85999E-03 Markov E=    -411.5823622     t=   782237.0
Qu     191819 E=     -411.5823656574 steps=  554 RMS= 0.93940E-03 Markov E=    -411.5823622     t=   782239.2
Qu     191820 E=     -411.5823636279 steps=  678 RMS= 0.85100E-03 Markov E=    -411.5823657     t=   782242.0
Qu     191821 E=     -404.9568110122 steps=  484 RMS= 0.84269E-03 Markov E=    -411.5823636     t=   782243.6
Qu     191822 E=     -391.7833569718 steps=  734 RMS= 0.64196E-03 Markov E=    -411.5823636     t=   782246.7
Qu     191823 E=     -411.5823113632 steps=  312 RMS= 0.99856E-03 Markov E=    -411.5823636     t=   782247.6
Qu     191824 E=     -404.9568080040 steps=  405 RMS= 0.95318E-03 Markov E=    -411.5823114     t=   782248.8
Qu     191825 E=     -403.7411775333 steps=  658 RMS= 0.68457E-03 Markov E=    -411.5823114     t=   782251.5
Qu     191826 E=     -403.3785341724 steps=  337 RMS= 0.73312E-03 Markov E=    -411.5823114     t=   782252.5
Qu     191827 E=     -411.5823667592 steps=  371 RMS= 0.79368E-03 Markov E=    -411.5823114     t=   782253.6
Qu     191828 E=     -390.8017851266 steps=  651 RMS= 0.75787E-03 Markov E=    -411.5823668     t=   782256.2
Qu     191829 E=     -404.9568071711 steps=  435 RMS= 0.94216E-03 Markov E=    -411.5823668     t=   782257.6
Qu     191830 E=     -409.3016833549 steps=  646 RMS= 0.86544E-03 Markov E=    -411.5823668     t=   782260.3
Qu     191831 E=     -388.9224832750 steps=  404 RMS= 0.96811E-03 Markov E=    -409.3016834     t=   782261.6
Qu     191832 E=     -407.2701731451 steps=  462 RMS= 0.84205E-03 Markov E=    -409.3016834     t=   782263.2
Qu     191833 E=     -404.3642594348 steps=  398 RMS= 0.92151E-03 Markov E=    -409.3016834     t=   782264.4
Qu     191834 E=     -402.8696777840 steps=  389 RMS= 0.87010E-03 Markov E=    -409.3016834     t=   782265.6
Qu     191835 E=     -400.6433118130 steps=  614 RMS= 0.95601E-03 Markov E=    -409.3016834     t=   782267.9
Qu     191836 E=     -394.1058002268 steps=  797 RMS= 0.89733E-03 Markov E=    -409.3016834     t=   782271.2
Qu     191837 E=     -409.3017156466 steps=  539 RMS= 0.88475E-03 Markov E=    -409.3016834     t=   782273.2
Qu     191838 E=     -409.3017059682 steps=  591 RMS= 0.96633E-03 Markov E=    -409.3017156     t=   782275.5
Qu     191839 E=     2099.8836932850 steps=  873 RMS= 0.83879E-03 Markov E=    -409.3017060     t=   782279.4
Qu     191840 E=     -404.3642453954 steps=  491 RMS= 0.97557E-03 Markov E=    -409.3017060     t=   782281.1
Qu     191841 E=     -409.3017036852 steps=  598 RMS= 0.87432E-03 Markov E=    -409.3017060     t=   782283.5
Qu     191842 E=     -409.3016731837 steps=  342 RMS= 0.91829E-03 Markov E=    -409.3017037     t=   782284.5
Qu     191843 E=     -411.1461351809 steps=  385 RMS= 0.98035E-03 Markov E=    -409.3016732     t=   782285.6
Qu     191844 E=     -404.8094997351 steps=  408 RMS= 0.84987E-03 Markov E=    -411.1461352     t=   782286.9
Qu     191845 E=     -392.3605797162 steps=  499 RMS= 0.86844E-03 Markov E=    -411.1461352     t=   782288.7
Qu     191846 E=     -407.1197055790 steps=  581 RMS= 0.93618E-03 Markov E=    -411.1461352     t=   782290.9
Qu     191847 E=     -411.1461343872 steps=  396 RMS= 0.97786E-03 Markov E=    -411.1461352     t=   782292.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191848  did not converge
Qu     191848 E=  1014855.4307894080 steps= 6195 RMS= 0.96347E-02 Markov E=    -411.1461344     t=   782328.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191849  did not converge
Qu     191849 E=   969200.2031776891 steps= 6804 RMS= 0.75249E-01 Markov E=    -411.1461344     t=   782366.5
Qu     191850 E=     -411.1461157337 steps=  303 RMS= 0.99383E-03 Markov E=    -411.1461344     t=   782367.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     191851 E=     -402.2727730170 steps=  586 RMS= 0.89561E-03 Markov E=    -411.1461157     t=   782369.5
Qu     191852 E=     -411.1461593028 steps=  498 RMS= 0.98836E-03 Markov E=    -411.1461157     t=   782371.3
Qu     191853 E=     -411.1461537148 steps=  699 RMS= 0.97999E-03 Markov E=    -411.1461593     t=   782374.3
Qu     191854 E=     -411.1480102852 steps=  628 RMS= 0.72357E-03 Markov E=    -411.1461537     t=   782376.7
Qu     191855 E=     -394.2519950911 steps=  462 RMS= 0.87875E-03 Markov E=    -411.1480103     t=   782378.2
Qu     191856 E=     -411.1461525633 steps=  565 RMS= 0.72417E-03 Markov E=    -411.1480103     t=   782380.3
Qu     191857 E=     -411.1461477627 steps=  352 RMS= 0.85934E-03 Markov E=    -411.1461526     t=   782381.4
Qu     191858 E=     -411.1461478303 steps=  626 RMS= 0.94377E-03 Markov E=    -411.1461478     t=   782383.8
Qu     191859 E=     -404.4007636103 steps=  574 RMS= 0.94735E-03 Markov E=    -411.1461478     t=   782386.0
Qu     191860 E=     -411.1461515114 steps=  651 RMS= 0.71784E-03 Markov E=    -411.1461478     t=   782388.6
Qu     191861 E=     -404.3642311526 steps=  453 RMS= 0.96544E-03 Markov E=    -411.1461515     t=   782390.0
Qu     191862 E=     -404.3642503762 steps=  387 RMS= 0.76223E-03 Markov E=    -411.1461515     t=   782391.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191863  did not converge
Qu     191863 E=   407384.6059280874 steps= 9779 RMS= 0.60505E-02 Markov E=    -411.1461515     t=   782448.1
Qu     191864 E=     -409.3016684556 steps=  421 RMS= 0.99121E-03 Markov E=    -411.1461515     t=   782449.5
Qu     191865 E=     -395.6029408582 steps=  523 RMS= 0.99768E-03 Markov E=    -411.1461515     t=   782451.4
Qu     191866 E=     -404.2048014616 steps=  487 RMS= 0.80205E-03 Markov E=    -411.1461515     t=   782453.1
Qu     191867 E=     -411.1461540969 steps=  361 RMS= 0.84351E-03 Markov E=    -411.1461515     t=   782454.2
Qu     191868 E=     -409.3016889936 steps=  462 RMS= 0.97745E-03 Markov E=    -411.1461541     t=   782455.7
Qu     191869 E=     -391.8520271823 steps=  609 RMS= 0.93422E-03 Markov E=    -411.1461541     t=   782458.1
Qu     191870 E=     -411.1461410346 steps=  502 RMS= 0.97625E-03 Markov E=    -411.1461541     t=   782459.9
Qu     191871 E=     -411.1461378858 steps=  366 RMS= 0.93701E-03 Markov E=    -411.1461410     t=   782460.9
Qu     191872 E=     -411.1461573050 steps=  824 RMS= 0.91917E-03 Markov E=    -411.1461379     t=   782464.6
Qu     191873 E=     -399.2848102356 steps=  577 RMS= 0.94743E-03 Markov E=    -411.1461573     t=   782466.7
Qu     191874 E=     -411.1461559338 steps=  460 RMS= 0.97572E-03 Markov E=    -411.1461573     t=   782468.3
Qu     191875 E=     -391.2737763619 steps=  774 RMS= 0.75939E-03 Markov E=    -411.1461559     t=   782471.6
Qu     191876 E=     -402.6030831397 steps=  341 RMS= 0.91257E-03 Markov E=    -411.1461559     t=   782472.5
Qu     191877 E=     -411.1461567616 steps=  552 RMS= 0.97573E-03 Markov E=    -402.6030831     t=   782474.6
Qu     191878 E=     -404.3642347607 steps=  455 RMS= 0.90564E-03 Markov E=    -411.1461568     t=   782476.1
Qu     191879 E=     -402.2903942043 steps=  821 RMS= 0.95951E-03 Markov E=    -411.1461568     t=   782479.5
Qu     191880 E=     -411.1461513374 steps=  400 RMS= 0.95901E-03 Markov E=    -411.1461568     t=   782480.8
Qu     191881 E=     -409.3016731766 steps=  657 RMS= 0.93979E-03 Markov E=    -411.1461513     t=   782483.4
Qu     191882 E=     -409.3017127465 steps=  562 RMS= 0.97788E-03 Markov E=    -409.3016732     t=   782485.5
Qu     191883 E=     -405.9227024051 steps=  358 RMS= 0.97828E-03 Markov E=    -409.3017127     t=   782486.5
Qu     191884 E=     -403.2962713312 steps=  480 RMS= 0.99544E-03 Markov E=    -409.3017127     t=   782488.2
Qu     191885 E=     -411.2762178594 steps=  402 RMS= 0.83509E-03 Markov E=    -409.3017127     t=   782489.4
Qu     191886 E=     -409.4060015020 steps=  480 RMS= 0.99250E-03 Markov E=    -411.2762179     t=   782491.1
Qu     191887 E=     -409.4183645927 steps=  512 RMS= 0.92869E-03 Markov E=    -409.4060015     t=   782492.9
Qu     191888 E=     -409.4183716582 steps=  695 RMS= 0.75292E-03 Markov E=    -409.4183646     t=   782495.7
Qu     191889 E=     -405.5619210685 steps=  673 RMS= 0.92329E-03 Markov E=    -409.4183717     t=   782498.4
Qu     191890 E=     -400.4858907425 steps=  660 RMS= 0.85747E-03 Markov E=    -409.4183717     t=   782501.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191891  did not converge
Qu     191891 E=   426667.4910446699 steps= 9202 RMS= 0.97935E-02 Markov E=    -409.4183717     t=   782553.5
Qu     191892 E=     -400.9628768818 steps=  482 RMS= 0.94611E-03 Markov E=    -409.4183717     t=   782555.1
Qu     191893 E=     -391.4602269382 steps=  688 RMS= 0.93646E-03 Markov E=    -409.4183717     t=   782557.9
Qu     191894 E=     -411.2762154845 steps=  400 RMS= 0.75623E-03 Markov E=    -409.4183717     t=   782559.1
Qu     191895 E=     -411.2762098426 steps=  489 RMS= 0.96511E-03 Markov E=    -411.2762155     t=   782560.8
Qu     191896 E=     2975.3477456596 steps=  851 RMS= 0.57906E-03 Markov E=    -411.2762098     t=   782564.6
Qu     191897 E=     -388.8850633203 steps=  725 RMS= 0.97521E-03 Markov E=    -411.2762098     t=   782567.7
Qu     191898 E=     -400.5157893204 steps=  643 RMS= 0.95747E-03 Markov E=    -411.2762098     t=   782570.2
Qu     191899 E=     -393.7839244056 steps=  683 RMS= 0.92078E-03 Markov E=    -411.2762098     t=   782572.6
Qu     191900 E=     -411.2762064927 steps=  362 RMS= 0.95945E-03 Markov E=    -411.2762098     t=   782573.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     191901 E=     -393.0590144594 steps=  627 RMS= 0.73477E-03 Markov E=    -411.2762065     t=   782575.7
Qu     191902 E=     -402.1116201145 steps=  711 RMS= 0.71448E-03 Markov E=    -411.2762065     t=   782578.1
Qu     191903 E=     2981.1969415013 steps=  573 RMS= 0.89138E-03 Markov E=    -411.2762065     t=   782579.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191904  did not converge
Qu     191904 E=   942168.0578755605 steps= 8222 RMS= 0.13535E-01 Markov E=    -411.2762065     t=   782617.3
Qu     191905 E=     -411.2762040878 steps=  594 RMS= 0.97373E-03 Markov E=    -411.2762065     t=   782619.3
Qu     191906 E=     -411.2762179611 steps=  581 RMS= 0.82598E-03 Markov E=    -411.2762041     t=   782621.2
Qu     191907 E=     -404.8094806736 steps=  375 RMS= 0.91557E-03 Markov E=    -411.2762180     t=   782622.2
Qu     191908 E=     -411.2761479396 steps=  378 RMS= 0.98091E-03 Markov E=    -411.2762180     t=   782623.2
Qu     191909 E=     -411.2762037663 steps=  674 RMS= 0.89724E-03 Markov E=    -411.2761479     t=   782625.5
Qu     191910 E=     -402.2727706590 steps=  558 RMS= 0.97066E-03 Markov E=    -411.2762038     t=   782627.2
WARNING - Quench  191911  did not converge
Qu     191911 E=  1011012.3714310080 steps=10000 RMS=  5.1950     Markov E=    -411.2762038     t=   782671.7
Qu     191912 E=     -402.0963575940 steps= 1006 RMS= 0.99260E-03 Markov E=    -411.2762038     t=   782675.4
Qu     191913 E=     -402.1048802848 steps=  704 RMS= 0.96212E-03 Markov E=    -411.2762038     t=   782677.7
Qu     191914 E=     -404.2540059673 steps=  382 RMS= 0.93765E-03 Markov E=    -411.2762038     t=   782678.8
Qu     191915 E=     -404.8117737665 steps=  487 RMS= 0.73641E-03 Markov E=    -411.2762038     t=   782680.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191916  did not converge
Qu     191916 E=   414166.1511610154 steps= 6804 RMS= 0.44414E-02 Markov E=    -411.2762038     t=   782710.7
Qu     191917 E=     -397.1583276908 steps=  470 RMS= 0.93630E-03 Markov E=    -411.2762038     t=   782712.1
Qu     191918 E=     2105.9744889112 steps=  748 RMS= 0.68252E-03 Markov E=    -411.2762038     t=   782714.7
Qu     191919 E=     -411.2762045710 steps=  342 RMS= 0.83645E-03 Markov E=    -411.2762038     t=   782715.6
Qu     191920 E=     -411.5466185264 steps=  361 RMS= 0.92009E-03 Markov E=    -411.2762046     t=   782716.5
Qu     191921 E=     -398.0609153048 steps=  842 RMS= 0.86691E-03 Markov E=    -411.5466185     t=   782719.4
Qu     191922 E=     -395.7910242674 steps=  724 RMS= 0.98078E-03 Markov E=    -411.5466185     t=   782722.0
WARNING - Quench  191923  did not converge
Qu     191923 E=   414169.3838508310 steps=10000 RMS=  1.6402     Markov E=    -411.5466185     t=   782765.6
Qu     191924 E=     -402.2124621778 steps=  614 RMS= 0.97975E-03 Markov E=    -411.5466185     t=   782767.6
Qu     191925 E=     -411.5611150659 steps=  662 RMS= 0.77680E-03 Markov E=    -411.5466185     t=   782769.8
Qu     191926 E=     -393.3235264691 steps=  704 RMS= 0.94647E-03 Markov E=    -411.5611151     t=   782772.2
Qu     191927 E=     -398.2903492315 steps=  876 RMS= 0.96279E-03 Markov E=    -411.5611151     t=   782775.3
Qu     191928 E=     -408.2055799269 steps=  399 RMS= 0.82482E-03 Markov E=    -411.5611151     t=   782776.4
Qu     191929 E=     -406.2372106257 steps=  652 RMS= 0.83269E-03 Markov E=    -408.2055799     t=   782778.5
Qu     191930 E=     -387.5226181148 steps=  802 RMS= 0.89465E-03 Markov E=    -408.2055799     t=   782781.2
Qu     191931 E=     -411.5466175559 steps=  486 RMS= 0.96105E-03 Markov E=    -408.2055799     t=   782782.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191932  did not converge
Qu     191932 E=   418581.2444989773 steps= 7140 RMS= 0.65998E-02 Markov E=    -411.5466176     t=   782814.3
Qu     191933 E=     -411.5466050123 steps=  466 RMS= 0.83641E-03 Markov E=    -411.5466176     t=   782815.7
Qu     191934 E=     -401.4880187107 steps=  513 RMS= 0.71850E-03 Markov E=    -411.5466050     t=   782817.3
Qu     191935 E=     -411.5466263517 steps=  473 RMS= 0.87352E-03 Markov E=    -411.5466050     t=   782818.7
Qu     191936 E=     -406.6433280349 steps=  722 RMS= 0.87286E-03 Markov E=    -411.5466264     t=   782821.2
Qu     191937 E=     -405.3841203957 steps=  395 RMS= 0.69590E-03 Markov E=    -411.5466264     t=   782822.3
Qu     191938 E=     -402.2123973812 steps=  576 RMS= 0.95851E-03 Markov E=    -411.5466264     t=   782824.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191939  did not converge
Qu     191939 E=   426665.6462917873 steps= 8068 RMS= 0.40977E-02 Markov E=    -411.5466264     t=   782859.7
Qu     191940 E=     -411.5032818255 steps=  508 RMS= 0.94133E-03 Markov E=    -411.5466264     t=   782861.3
Qu     191941 E=     2112.4775446421 steps=  722 RMS= 0.79957E-03 Markov E=    -411.5032818     t=   782863.7
Qu     191942 E=     -409.7884706793 steps=  737 RMS= 0.91716E-03 Markov E=    -411.5032818     t=   782866.2
Qu     191943 E=     -411.5482083607 steps=  675 RMS= 0.91226E-03 Markov E=    -411.5032818     t=   782868.5
Qu     191944 E=     -375.1699844904 steps=  753 RMS= 0.86622E-03 Markov E=    -411.5482084     t=   782870.9
Qu     191945 E=     -411.5466015871 steps=  358 RMS= 0.95231E-03 Markov E=    -411.5482084     t=   782871.9
Qu     191946 E=     -411.5485964281 steps=  696 RMS= 0.93310E-03 Markov E=    -411.5466016     t=   782874.2
Qu     191947 E=     -411.5481873640 steps=  551 RMS= 0.72117E-03 Markov E=    -411.5485964     t=   782876.0
Qu     191948 E=     -403.8562055685 steps=  548 RMS= 0.99315E-03 Markov E=    -411.5481874     t=   782877.7
Qu     191949 E=     -411.5033542274 steps=  366 RMS= 0.87242E-03 Markov E=    -411.5481874     t=   782878.6
Qu     191950 E=     -411.5466231738 steps=  568 RMS= 0.92879E-03 Markov E=    -411.5033542     t=   782880.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     191951 E=     -411.5466069405 steps=  319 RMS= 0.98253E-03 Markov E=    -411.5466232     t=   782881.3
Qu     191952 E=     -409.7576393424 steps=  762 RMS= 0.99019E-03 Markov E=    -411.5466069     t=   782883.9
WARNING - Quench  191953  did not converge
Qu     191953 E=  1771314.0540503190 steps=10000 RMS=  12.996     Markov E=    -411.5466069     t=   782927.1
Qu     191954 E=     -409.7884670087 steps=  469 RMS= 0.95776E-03 Markov E=    -411.5466069     t=   782928.5
Qu     191955 E=     -411.5474370240 steps=  622 RMS= 0.85156E-03 Markov E=    -411.5466069     t=   782930.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191956  did not converge
Qu     191956 E=  1647356.8434107610 steps= 8873 RMS= 0.49945E-01 Markov E=    -411.5474370     t=   782970.9
Qu     191957 E=     -411.5466217872 steps=  385 RMS= 0.58266E-03 Markov E=    -411.5474370     t=   782972.0
Qu     191958 E=     -402.1727210832 steps=  697 RMS= 0.79926E-03 Markov E=    -411.5466218     t=   782974.3
Qu     191959 E=     -409.7888552369 steps=  493 RMS= 0.83141E-03 Markov E=    -411.5466218     t=   782975.8
Qu     191960 E=     -404.7587154203 steps=  373 RMS= 0.90611E-03 Markov E=    -411.5466218     t=   782976.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  191961  did not converge
Qu     191961 E=   407367.3166098848 steps= 8271 RMS= 0.19397E-01 Markov E=    -411.5466218     t=   783014.2
Qu     191962 E=     -390.3274423693 steps=  687 RMS= 0.93180E-03 Markov E=    -411.5466218     t=   783016.6
Qu     191963 E=     -391.5264843842 steps=  619 RMS= 0.92502E-03 Markov E=    -411.5466218     t=   783018.5
Qu     191964 E=     -409.7889053899 steps=  711 RMS= 0.72130E-03 Markov E=    -411.5466218     t=   783020.9
Qu     191965 E=     -409.7896970819 steps=  821 RMS= 0.85260E-03 Markov E=    -411.5466218     t=   783023.8
Qu     191966 E=     -405.3840527394 steps=  513 RMS= 0.96095E-03 Markov E=    -411.5466218     t=   783025.4
Qu     191967 E=     -411.5466231245 steps=  497 RMS= 0.91443E-03 Markov E=    -411.5466218     t=   783026.9
Qu     191968 E=     -411.5465997598 steps=  398 RMS= 0.94478E-03 Markov E=    -411.5466231     t=   783028.0
Qu     191969 E=     -411.5466083322 steps=  495 RMS= 0.89121E-03 Markov E=    -411.5465998     t=   783029.5
Qu     191970 E=     -411.5466160245 steps=  400 RMS= 0.80613E-03 Markov E=    -411.5466083     t=   783030.6
Qu     191971 E=     -403.0529381982 steps=  463 RMS= 0.88081E-03 Markov E=    -411.5466160     t=   783031.9
Qu     191972 E=     -407.5743687780 steps=  332 RMS= 0.90279E-03 Markov E=    -411.5466160     t=   783032.8
Qu     191973 E=     -403.6267558480 steps=  386 RMS= 0.88792E-03 Markov E=    -411.5466160     t=   783033.8
Qu     191974 E=     -406.3782006469 steps=  641 RMS= 0.98966E-03 Markov E=    -411.5466160     t=   783036.0
Qu     191975 E=     -380.1704281983 steps=  794 RMS= 0.87900E-03 Markov E=    -411.5466160     t=   783038.8
Qu     191976 E=     -407.5742761683 steps=  316 RMS= 0.91665E-03 Markov E=    -411.5466160     t=   783039.6
Qu     191977 E=     -403.0529622721 steps=  444 RMS= 0.98491E-03 Markov E=    -411.5466160     t=   783040.9
Qu     191978 E=     -409.7884742553 steps=  631 RMS= 0.94345E-03 Markov E=    -411.5466160     t=   783043.0
Qu     191979 E=     -411.5466132542 steps=  393 RMS= 0.99387E-03 Markov E=    -411.5466160     t=   783044.1
Qu     191980 E=     -411.5465843302 steps=  462 RMS= 0.98753E-03 Markov E=    -411.5466133     t=   783045.4
Qu     191981 E=     -411.5466290473 steps=  369 RMS= 0.88641E-03 Markov E=    -411.5465843     t=   783046.4
Qu     191982 E=     -384.4696219540 steps=  892 RMS= 0.90516E-03 Markov E=    -411.5466290     t=   783049.6
Qu     191983 E=     -407.5742967733 steps=  395 RMS= 0.97313E-03 Markov E=    -411.5466290     t=   783050.7
WARNING - Quench  191984  did not converge
Qu     191984 E=  1063056.1463305310 steps=10000 RMS=  1.6906     Markov E=    -411.5466290     t=   783095.6
Qu     191985 E=     -400.5099200898 steps=  643 RMS= 0.95609E-03 Markov E=    -411.5466290     t=   783097.7
Qu     191986 E=     -411.5466231658 steps=  517 RMS= 0.77760E-03 Markov E=    -411.5466290     t=   783099.3
Qu     191987 E=     -393.8298296383 steps=  437 RMS= 0.72779E-03 Markov E=    -411.5466232     t=   783100.6
Qu     191988 E=     -411.5466295170 steps=  684 RMS= 0.81275E-03 Markov E=    -411.5466232     t=   783102.9
Qu     191989 E=     -409.7884751866 steps=  608 RMS= 0.97934E-03 Markov E=    -411.5466295     t=   783104.9
Qu     191990 E=     -411.5803820899 steps=  678 RMS= 0.84728E-03 Markov E=    -411.5466295     t=   783107.2
Qu     191991 E=     -393.6889080964 steps=  558 RMS= 0.98812E-03 Markov E=    -411.5803821     t=   783109.0
Qu     191992 E=     -411.5466241946 steps=  544 RMS= 0.88380E-03 Markov E=    -411.5803821     t=   783110.7
Qu     191993 E=     -388.7940293643 steps=  753 RMS= 0.88599E-03 Markov E=    -411.5466242     t=   783113.3
Qu     191994 E=     -405.1192219033 steps=  482 RMS= 0.99924E-03 Markov E=    -411.5466242     t=   783114.7
Qu     191995 E=     -400.4561098695 steps=  335 RMS= 0.83232E-03 Markov E=    -411.5466242     t=   783115.6
Qu     191996 E=     -394.0912803374 steps=  806 RMS= 0.90353E-03 Markov E=    -411.5466242     t=   783118.4
Qu     191997 E=     -402.2196248474 steps=  557 RMS= 0.89642E-03 Markov E=    -411.5466242     t=   783120.1
Qu     191998 E=     -411.5466072316 steps=  472 RMS= 0.99841E-03 Markov E=    -411.5466242     t=   783121.5
Qu     191999 E=     -405.3840452592 steps=  451 RMS= 0.94258E-03 Markov E=    -411.5466072     t=   783122.8
Qu     192000 E=     -402.2293052186 steps=  731 RMS= 0.98737E-03 Markov E=    -411.5466072     t=   783125.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     192001 E=     -402.2124759199 steps=  592 RMS= 0.83916E-03 Markov E=    -411.5466072     t=   783127.3
Qu     192002 E=     -405.3860343279 steps=  433 RMS= 0.97930E-03 Markov E=    -411.5466072     t=   783128.5
Qu     192003 E=     -409.7874335500 steps=  726 RMS= 0.88792E-03 Markov E=    -411.5466072     t=   783131.0
Qu     192004 E=     -400.2180796343 steps=  439 RMS= 0.95077E-03 Markov E=    -409.7874336     t=   783132.2
Qu     192005 E=     -409.7884686634 steps=  535 RMS= 0.88174E-03 Markov E=    -409.7874336     t=   783133.9
Qu     192006 E=     -409.7884676198 steps=  340 RMS= 0.93366E-03 Markov E=    -409.7884687     t=   783134.8
Qu     192007 E=     -409.7884272274 steps=  361 RMS= 0.71444E-03 Markov E=    -409.7884676     t=   783135.7
Qu     192008 E=     -405.3840392304 steps=  473 RMS= 0.85651E-03 Markov E=    -409.7884272     t=   783137.1
Qu     192009 E=     -409.7884753328 steps=  350 RMS= 0.96983E-03 Markov E=    -409.7884272     t=   783138.0
Qu     192010 E=     -403.8561759142 steps=  413 RMS= 0.97628E-03 Markov E=    -409.7884753     t=   783139.1
Qu     192011 E=     -401.8275952371 steps=  416 RMS= 0.79552E-03 Markov E=    -409.7884753     t=   783140.3
Qu     192012 E=     -405.3840623084 steps=  627 RMS= 0.85285E-03 Markov E=    -409.7884753     t=   783142.4
Qu     192013 E=     -403.6267654646 steps=  393 RMS= 0.88539E-03 Markov E=    -409.7884753     t=   783143.5
Qu     192014 E=     -409.7896415680 steps=  749 RMS= 0.76242E-03 Markov E=    -409.7884753     t=   783146.1
Qu     192015 E=     -409.7884135932 steps=  262 RMS= 0.99656E-03 Markov E=    -409.7896416     t=   783146.7
Qu     192016 E=     -411.5466220094 steps=  637 RMS= 0.86627E-03 Markov E=    -409.7884136     t=   783148.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192017  did not converge
Qu     192017 E=   414425.1680491302 steps= 6483 RMS= 0.52671E-02 Markov E=    -411.5466220     t=   783178.3
Qu     192018 E=     -408.7826378858 steps=  414 RMS= 0.95995E-03 Markov E=    -411.5466220     t=   783179.5
Qu     192019 E=     -380.2328508385 steps=  427 RMS= 0.84992E-03 Markov E=    -408.7826379     t=   783180.6
Qu     192020 E=     -409.7113852042 steps=  344 RMS= 0.97782E-03 Markov E=    -408.7826379     t=   783181.5
Qu     192021 E=     -398.1887122872 steps=  772 RMS= 0.91379E-03 Markov E=    -409.7113852     t=   783184.2
Qu     192022 E=     -401.2291709173 steps=  445 RMS= 0.99529E-03 Markov E=    -409.7113852     t=   783185.5
Qu     192023 E=     -409.7113866790 steps=  292 RMS= 0.91912E-03 Markov E=    -409.7113852     t=   783186.2
Qu     192024 E=     -405.2717100276 steps=  472 RMS= 0.92992E-03 Markov E=    -409.7113867     t=   783187.6
Qu     192025 E=     -409.7113987226 steps=  308 RMS= 0.91051E-03 Markov E=    -409.7113867     t=   783188.4
Qu     192026 E=     -389.8124457308 steps=  648 RMS= 0.79368E-03 Markov E=    -409.7113987     t=   783190.5
Qu     192027 E=     -409.7113902132 steps=  358 RMS= 0.89711E-03 Markov E=    -409.7113987     t=   783191.5
Qu     192028 E=     -394.2127846826 steps=  679 RMS= 0.63513E-03 Markov E=    -409.7113902     t=   783193.7
Qu     192029 E=     -407.6304419193 steps=  305 RMS= 0.84259E-03 Markov E=    -409.7113902     t=   783194.5
Qu     192030 E=     -402.5694709871 steps=  380 RMS= 0.88732E-03 Markov E=    -409.7113902     t=   783195.5
Qu     192031 E=     -397.7752126744 steps=  346 RMS= 0.83276E-03 Markov E=    -409.7113902     t=   783196.4
Qu     192032 E=     -385.8037602231 steps=  574 RMS= 0.90734E-03 Markov E=    -409.7113902     t=   783198.2
Qu     192033 E=     -407.7659146954 steps=  365 RMS= 0.89847E-03 Markov E=    -409.7113902     t=   783199.2
Qu     192034 E=     -408.7826295050 steps=  349 RMS= 0.95281E-03 Markov E=    -409.7113902     t=   783200.1
Qu     192035 E=     -395.8513708114 steps= 1199 RMS= 0.93431E-03 Markov E=    -408.7826295     t=   783204.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192036  did not converge
Qu     192036 E=   912825.2651546773 steps= 6793 RMS= 0.10308E-01 Markov E=    -408.7826295     t=   783235.3
Qu     192037 E=     -408.8989655327 steps=  819 RMS= 0.94818E-03 Markov E=    -408.7826295     t=   783238.2
Qu     192038 E=     -406.8620854975 steps=  537 RMS= 0.98850E-03 Markov E=    -408.8989655     t=   783239.9
Qu     192039 E=     -397.8580715585 steps=  797 RMS= 0.86549E-03 Markov E=    -408.8989655     t=   783242.7
Qu     192040 E=     -408.8575355044 steps=  927 RMS= 0.99047E-03 Markov E=    -408.8989655     t=   783246.1
Qu     192041 E=     -392.5019887913 steps=  629 RMS= 0.93613E-03 Markov E=    -408.8575355     t=   783248.1
Qu     192042 E=     -396.0281892102 steps=  467 RMS= 0.92489E-03 Markov E=    -408.8575355     t=   783249.5
WARNING - Quench  192043  did not converge
Qu     192043 E=   996052.7342107323 steps=10000 RMS=  1.5316     Markov E=    -408.8575355     t=   783294.4
Qu     192044 E=     -399.2014238592 steps=  677 RMS= 0.77899E-03 Markov E=    -408.8575355     t=   783296.7
Qu     192045 E=     -394.4835910938 steps=  518 RMS= 0.94487E-03 Markov E=    -408.8575355     t=   783298.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192046  did not converge
Qu     192046 E=     -394.6475902208 steps=  995 RMS= 0.16141     Markov E=    -408.8575355     t=   783301.9
Qu     192047 E=     -390.5041164628 steps=  458 RMS= 0.60898E-03 Markov E=    -408.8575355     t=   783303.2
Qu     192048 E=     -389.6686203243 steps=  960 RMS= 0.96455E-03 Markov E=    -408.8575355     t=   783306.6
Qu     192049 E=     -402.6196019387 steps=  546 RMS= 0.97301E-03 Markov E=    -408.8575355     t=   783308.3
WARNING - Quench  192050  did not converge
Qu     192050 E=   414168.7167436557 steps=10000 RMS=  1.6719     Markov E=    -408.8575355     t=   783353.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     192051 E=     -401.7915430215 steps=  523 RMS= 0.97281E-03 Markov E=    -408.8575355     t=   783354.9
Qu     192052 E=     -397.4688749931 steps=  595 RMS= 0.89532E-03 Markov E=    -408.8575355     t=   783356.8
WARNING - Quench  192053  did not converge
Qu     192053 E=  1045299.7187238400 steps=10000 RMS=  1.3169     Markov E=    -408.8575355     t=   783399.6
Qu     192054 E=     -408.8482775939 steps=  426 RMS= 0.95893E-03 Markov E=    -408.8575355     t=   783400.8
Qu     192055 E=     -396.4566032267 steps=  490 RMS= 0.97344E-03 Markov E=    -408.8482776     t=   783402.2
Qu     192056 E=     -405.2137503160 steps=  381 RMS= 0.74543E-03 Markov E=    -408.8482776     t=   783403.3
Qu     192057 E=     -408.8482644759 steps=  555 RMS= 0.93961E-03 Markov E=    -408.8482776     t=   783405.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192058  did not converge
Qu     192058 E=     -405.1555888083 steps=  995 RMS= 0.33452E-01 Markov E=    -408.8482645     t=   783408.7
Qu     192059 E=     -404.6158728655 steps=  388 RMS= 0.89416E-03 Markov E=    -408.8482645     t=   783409.8
Qu     192060 E=   147576.0194938974 steps= 5615 RMS= 0.99912E-03 Markov E=    -408.8482645     t=   783434.4
Qu     192061 E=     -405.2137530489 steps=  677 RMS= 0.86897E-03 Markov E=    -408.8482645     t=   783436.7
Qu     192062 E=     -400.6082978617 steps=  995 RMS= 0.94857E-03 Markov E=    -408.8482645     t=   783440.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192063  did not converge
Qu     192063 E=   407369.5336651127 steps= 6527 RMS= 0.57149E-02 Markov E=    -408.8482645     t=   783469.6
Qu     192064 E=     -402.5682911498 steps=  487 RMS= 0.88349E-03 Markov E=    -408.8482645     t=   783471.0
Qu     192065 E=     -390.0933931155 steps=  535 RMS= 0.96959E-03 Markov E=    -408.8482645     t=   783472.6
Qu     192066 E=     -392.1325185580 steps=  971 RMS= 0.97417E-03 Markov E=    -408.8482645     t=   783476.1
Qu     192067 E=     -406.6759498386 steps=  323 RMS= 0.89941E-03 Markov E=    -408.8482645     t=   783477.0
Qu     192068 E=     -389.7166004477 steps=  822 RMS= 0.74338E-03 Markov E=    -408.8482645     t=   783479.8
Qu     192069 E=     -403.1233991551 steps=  338 RMS= 0.82323E-03 Markov E=    -408.8482645     t=   783480.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192070  did not converge
Qu     192070 E=     -407.0696579708 steps=  990 RMS= 0.55463E-02 Markov E=    -408.8482645     t=   783484.5
Qu     192071 E=     -403.0672497087 steps=  587 RMS= 0.94278E-03 Markov E=    -407.0696580     t=   783486.4
Qu     192072 E=     -388.9775510634 steps=  622 RMS= 0.90442E-03 Markov E=    -407.0696580     t=   783488.4
Qu     192073 E=     -403.7791951473 steps=  415 RMS= 0.98756E-03 Markov E=    -407.0696580     t=   783489.6
Qu     192074 E=     -405.2137228097 steps=  667 RMS= 0.95526E-03 Markov E=    -407.0696580     t=   783491.8
Qu     192075 E=     -386.6801282445 steps=  848 RMS= 0.95701E-03 Markov E=    -407.0696580     t=   783494.8
Qu     192076 E=     -407.0449399920 steps=  368 RMS= 0.95446E-03 Markov E=    -407.0696580     t=   783495.7
Qu     192077 E=     -403.3041121873 steps=  697 RMS= 0.86324E-03 Markov E=    -407.0449400     t=   783498.1
Qu     192078 E=     -399.3967216201 steps=  501 RMS= 0.92722E-03 Markov E=    -407.0449400     t=   783499.6
Qu     192079 E=     -384.9058937536 steps=  822 RMS= 0.81844E-03 Markov E=    -407.0449400     t=   783502.3
Qu     192080 E=     -403.3041104789 steps=  682 RMS= 0.95018E-03 Markov E=    -407.0449400     t=   783504.6
Qu     192081 E=     -398.6009891967 steps=  422 RMS= 0.76311E-03 Markov E=    -407.0449400     t=   783505.8
Qu     192082 E=     -403.3040667059 steps=  460 RMS= 0.97308E-03 Markov E=    -407.0449400     t=   783507.1
Qu     192083 E=     -406.0893971848 steps=  514 RMS= 0.98992E-03 Markov E=    -407.0449400     t=   783508.7
Qu     192084 E=     -398.1332387029 steps=  353 RMS= 0.95094E-03 Markov E=    -407.0449400     t=   783509.6
Qu     192085 E=     -407.0449551979 steps=  447 RMS= 0.98858E-03 Markov E=    -407.0449400     t=   783510.9
WARNING - Quench  192086  did not converge
Qu     192086 E=  1740584.6514804410 steps=10000 RMS=  2.2994     Markov E=    -407.0449552     t=   783556.4
Qu     192087 E=     -375.1542352430 steps=  923 RMS= 0.65762E-03 Markov E=    -407.0449552     t=   783559.5
Qu     192088 E=     -393.7159557292 steps=  499 RMS= 0.95297E-03 Markov E=    -407.0449552     t=   783560.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192089  did not converge
Qu     192089 E=     -405.2423742250 steps=  994 RMS= 0.59488E-02 Markov E=    -407.0449552     t=   783564.7
Qu     192090 E=     -387.4879830496 steps=  942 RMS= 0.89501E-03 Markov E=    -405.2423742     t=   783568.0
Qu     192091 E=     6634.7818263873 steps=  914 RMS= 0.58566E-03 Markov E=    -405.2423742     t=   783571.3
Qu     192092 E=     -405.2137231148 steps=  455 RMS= 0.95165E-03 Markov E=    -405.2423742     t=   783572.6
Qu     192093 E=     -408.8482616096 steps=  390 RMS= 0.99604E-03 Markov E=    -405.2137231     t=   783573.7
Qu     192094 E=     -400.5647362974 steps=  605 RMS= 0.98323E-03 Markov E=    -408.8482616     t=   783575.6
Qu     192095 E=     -406.3488618076 steps=  838 RMS= 0.98243E-03 Markov E=    -408.8482616     t=   783578.6
Qu     192096 E=     -406.3488685679 steps=  450 RMS= 0.63734E-03 Markov E=    -406.3488618     t=   783579.9
Qu     192097 E=     -388.5955345194 steps=  806 RMS= 0.64106E-03 Markov E=    -406.3488686     t=   783582.6
WARNING - Quench  192098  did not converge
Qu     192098 E=  1454356.0213742280 steps=10000 RMS=  13.260     Markov E=    -406.3488686     t=   783627.5
Qu     192099 E=     -406.3489942882 steps=  728 RMS= 0.62672E-03 Markov E=    -406.3488686     t=   783630.0
Qu     192100 E=     -409.6549756497 steps=  439 RMS= 0.81010E-03 Markov E=    -406.3489943     t=   783631.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     192101 E=     -409.6549678457 steps=  330 RMS= 0.76661E-03 Markov E=    -409.6549756     t=   783632.1
WARNING - Quench  192102  did not converge
Qu     192102 E=   971338.0970016319 steps=10000 RMS= 0.26330     Markov E=    -409.6549678     t=   783677.8
Qu     192103 E=     -395.6713626245 steps=  552 RMS= 0.86094E-03 Markov E=    -409.6549678     t=   783679.5
Qu     192104 E=     -392.9726826067 steps=  689 RMS= 0.82714E-03 Markov E=    -409.6549678     t=   783681.8
Qu     192105 E=     -397.4853036702 steps=  454 RMS= 0.68256E-03 Markov E=    -409.6549678     t=   783683.1
Qu     192106 E=     -409.4717533224 steps=  323 RMS= 0.88623E-03 Markov E=    -409.6549678     t=   783683.9
Qu     192107 E=     -391.7517305459 steps=  630 RMS= 0.94890E-03 Markov E=    -409.4717533     t=   783686.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192108  did not converge
Qu     192108 E=     1064.5541966830 steps=   86 RMS=  17647.     Markov E=    -409.4717533     t=   783686.9
TRP   2 in SEG  1 has failed the amide bond check with angle60.024 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     192109 E=     -400.2906788622 steps=  496 RMS= 0.75141E-03 Markov E=    -409.4717533     t=   783688.3
Qu     192110 E=     -402.7099528712 steps=  387 RMS= 0.95732E-03 Markov E=    -409.4717533     t=   783689.4
Qu     192111 E=     -400.2906591612 steps=  742 RMS= 0.91760E-03 Markov E=    -409.4717533     t=   783691.9
Qu     192112 E=     -392.3853170589 steps=  577 RMS= 0.96245E-03 Markov E=    -409.4717533     t=   783693.8
Qu     192113 E=     -409.4717559608 steps=  312 RMS= 0.85868E-03 Markov E=    -409.4717533     t=   783694.5
Qu     192114 E=     -400.2907020730 steps=  536 RMS= 0.99421E-03 Markov E=    -409.4717560     t=   783696.2
Qu     192115 E=     -400.2907005467 steps=  617 RMS= 0.88601E-03 Markov E=    -409.4717560     t=   783698.2
Qu     192116 E=     -409.4717664954 steps=  514 RMS= 0.97334E-03 Markov E=    -409.4717560     t=   783699.8
Qu     192117 E=     -409.4717426183 steps=  370 RMS= 0.95999E-03 Markov E=    -409.4717665     t=   783700.7
Qu     192118 E=     -409.4699077340 steps=  737 RMS= 0.79037E-03 Markov E=    -409.4717426     t=   783703.2
Qu     192119 E=     -409.4717544208 steps=  395 RMS= 0.93576E-03 Markov E=    -409.4699077     t=   783704.3
Qu     192120 E=     -409.4717494961 steps=  527 RMS= 0.99104E-03 Markov E=    -409.4717544     t=   783706.0
Qu     192121 E=     -400.2907207174 steps=  514 RMS= 0.88870E-03 Markov E=    -409.4717495     t=   783707.5
Qu     192122 E=     -410.2008854516 steps=  355 RMS= 0.95715E-03 Markov E=    -409.4717495     t=   783708.5
Qu     192123 E=     -394.3401698195 steps=  664 RMS= 0.97478E-03 Markov E=    -410.2008855     t=   783710.7
Qu     192124 E=     -382.8520214997 steps=  511 RMS= 0.77763E-03 Markov E=    -410.2008855     t=   783712.2
Qu     192125 E=     -395.8353748581 steps=  395 RMS= 0.98558E-03 Markov E=    -410.2008855     t=   783713.3
Qu     192126 E=     -406.1517069292 steps=  438 RMS= 0.99497E-03 Markov E=    -410.2008855     t=   783714.5
Qu     192127 E=     -394.0459181326 steps=  810 RMS= 0.74721E-03 Markov E=    -410.2008855     t=   783717.4
Qu     192128 E=     -404.1203888777 steps=  530 RMS= 0.93924E-03 Markov E=    -410.2008855     t=   783719.0
Qu     192129 E=     -410.2009086988 steps=  346 RMS= 0.99618E-03 Markov E=    -410.2008855     t=   783719.9
Qu     192130 E=     -404.7853197197 steps=  689 RMS= 0.87281E-03 Markov E=    -410.2009087     t=   783722.3
Qu     192131 E=     -404.1203875662 steps=  453 RMS= 0.99889E-03 Markov E=    -410.2009087     t=   783723.6
Qu     192132 E=     -392.1003982307 steps=  721 RMS= 0.88896E-03 Markov E=    -410.2009087     t=   783726.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192133  did not converge
Qu     192133 E=   418579.4221697287 steps= 7840 RMS= 0.27870E-01 Markov E=    -410.2009087     t=   783761.5
Qu     192134 E=     -404.1203784897 steps=  518 RMS= 0.97072E-03 Markov E=    -410.2009087     t=   783763.1
Qu     192135 E=     -404.7901065919 steps=  716 RMS= 0.58263E-03 Markov E=    -410.2009087     t=   783765.5
Qu     192136 E=     -404.7863159105 steps=  714 RMS= 0.92136E-03 Markov E=    -410.2009087     t=   783768.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192137  did not converge
Qu     192137 E=   426669.1182461157 steps= 8456 RMS= 0.36231E-02 Markov E=    -410.2009087     t=   783805.1
Qu     192138 E=     -382.4566423144 steps=  983 RMS= 0.87410E-03 Markov E=    -410.2009087     t=   783808.4
Qu     192139 E=     2105.9734003195 steps=  745 RMS= 0.97366E-03 Markov E=    -410.2009087     t=   783810.9
Qu     192140 E=     -410.2009234521 steps=  418 RMS= 0.99443E-03 Markov E=    -410.2009087     t=   783812.1
Qu     192141 E=     -403.5869750853 steps=  452 RMS= 0.88012E-03 Markov E=    -410.2009235     t=   783813.4
Qu     192142 E=     -400.2379956912 steps=  417 RMS= 0.98846E-03 Markov E=    -410.2009235     t=   783814.6
Qu     192143 E=     -399.3115925032 steps=  599 RMS= 0.73743E-03 Markov E=    -410.2009235     t=   783816.5
Qu     192144 E=     -403.9707316400 steps=  689 RMS= 0.97114E-03 Markov E=    -410.2009235     t=   783818.8
Qu     192145 E=     -410.2009251480 steps=  320 RMS= 0.96747E-03 Markov E=    -410.2009235     t=   783819.6
Qu     192146 E=     -397.6232518782 steps=  627 RMS= 0.96471E-03 Markov E=    -410.2009251     t=   783821.7
Qu     192147 E=     -397.6980280426 steps=  642 RMS= 0.56877E-03 Markov E=    -410.2009251     t=   783823.7
Qu     192148 E=     -407.1425458779 steps=  433 RMS= 0.76803E-03 Markov E=    -410.2009251     t=   783825.0
Qu     192149 E=     -406.1517039068 steps=  444 RMS= 0.89763E-03 Markov E=    -410.2009251     t=   783826.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192150  did not converge
Qu     192150 E=   426671.7289102368 steps= 6787 RMS= 0.48108E-02 Markov E=    -410.2009251     t=   783856.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     192151 E=     -401.0474217625 steps=  360 RMS= 0.75540E-03 Markov E=    -410.2009251     t=   783857.5
Qu     192152 E=     -404.7853103698 steps=  810 RMS= 0.98304E-03 Markov E=    -410.2009251     t=   783860.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192153  did not converge
Qu     192153 E=  1063708.3316044370 steps= 7633 RMS= 0.67139E-01 Markov E=    -410.2009251     t=   783894.7
Qu     192154 E=     -408.4673246766 steps=  329 RMS= 0.81262E-03 Markov E=    -410.2009251     t=   783895.6
Qu     192155 E=     -405.5413354933 steps=  409 RMS= 0.90656E-03 Markov E=    -410.2009251     t=   783896.7
Qu     192156 E=     -400.6832560959 steps=  872 RMS= 0.76075E-03 Markov E=    -410.2009251     t=   783899.7
Qu     192157 E=     -397.4026006119 steps=  588 RMS= 0.91923E-03 Markov E=    -410.2009251     t=   783901.6
Qu     192158 E=     -393.5822449457 steps=  512 RMS= 0.94068E-03 Markov E=    -410.2009251     t=   783903.1
Qu     192159 E=     -404.7853192368 steps=  628 RMS= 0.69673E-03 Markov E=    -410.2009251     t=   783905.1
Qu     192160 E=     -404.7853152781 steps=  645 RMS= 0.76734E-03 Markov E=    -410.2009251     t=   783907.2
Qu     192161 E=     -404.7853577484 steps=  664 RMS= 0.94912E-03 Markov E=    -410.2009251     t=   783909.4
Qu     192162 E=     -406.1790977579 steps=  581 RMS= 0.95991E-03 Markov E=    -410.2009251     t=   783911.2
Qu     192163 E=     -410.2009383588 steps= 1074 RMS= 0.99615E-03 Markov E=    -410.2009251     t=   783915.0
Qu     192164 E=     -400.6984078093 steps=  491 RMS= 0.94606E-03 Markov E=    -410.2009384     t=   783916.5
Qu     192165 E=     -410.2008903494 steps=  293 RMS= 0.98857E-03 Markov E=    -410.2009384     t=   783917.2
Qu     192166 E=     -406.1517035693 steps=  484 RMS= 0.88230E-03 Markov E=    -410.2008903     t=   783918.6
Qu     192167 E=     -398.3007634805 steps=  920 RMS= 0.65942E-03 Markov E=    -410.2008903     t=   783922.0
Qu     192168 E=     -410.2009147242 steps=  344 RMS= 0.92135E-03 Markov E=    -410.2008903     t=   783922.9
Qu     192169 E=     -404.7891880064 steps=  532 RMS= 0.94029E-03 Markov E=    -410.2009147     t=   783924.6
Qu     192170 E=     -396.3977122182 steps=  847 RMS= 0.91687E-03 Markov E=    -410.2009147     t=   783927.5
Qu     192171 E=     -404.7853205197 steps=  633 RMS= 0.82851E-03 Markov E=    -410.2009147     t=   783929.6
Qu     192172 E=     -402.7549928758 steps=  900 RMS= 0.95913E-03 Markov E=    -410.2009147     t=   783932.8
Qu     192173 E=     -410.2008984186 steps=  290 RMS= 0.90141E-03 Markov E=    -410.2009147     t=   783933.5
Qu     192174 E=     -404.7853234979 steps=  425 RMS= 0.91886E-03 Markov E=    -410.2008984     t=   783934.7
Qu     192175 E=     -402.8721651539 steps=  624 RMS= 0.97065E-03 Markov E=    -410.2008984     t=   783936.7
Qu     192176 E=     -410.2009100982 steps=  266 RMS= 0.86828E-03 Markov E=    -410.2008984     t=   783937.3
Qu     192177 E=     -410.2009150189 steps=  369 RMS= 0.97468E-03 Markov E=    -410.2009101     t=   783938.3
Qu     192178 E=     -387.4655329340 steps=  702 RMS= 0.80813E-03 Markov E=    -410.2009150     t=   783940.6
Qu     192179 E=     -406.1516999061 steps=  506 RMS= 0.92298E-03 Markov E=    -410.2009150     t=   783942.1
Qu     192180 E=     -411.7740132578 steps=  506 RMS= 0.96985E-03 Markov E=    -410.2009150     t=   783943.7
Qu     192181 E=     -411.7740099255 steps=  388 RMS= 0.93943E-03 Markov E=    -411.7740133     t=   783944.8
Qu     192182 E=     -411.7740127992 steps=  605 RMS= 0.93353E-03 Markov E=    -411.7740099     t=   783946.8
Qu     192183 E=     -411.7739783882 steps=  330 RMS= 0.90372E-03 Markov E=    -411.7740128     t=   783947.6
Qu     192184 E=     -406.1516935925 steps=  607 RMS= 0.98358E-03 Markov E=    -411.7739784     t=   783949.6
Qu     192185 E=     -409.8909360598 steps=  648 RMS= 0.80184E-03 Markov E=    -411.7739784     t=   783951.7
Qu     192186 E=     -409.8909118941 steps=  562 RMS= 0.96571E-03 Markov E=    -411.7739784     t=   783953.5
Qu     192187 E=     -387.9134011995 steps=  659 RMS= 0.99227E-03 Markov E=    -411.7739784     t=   783955.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192188  did not converge
Qu     192188 E=   407368.7200814542 steps= 6415 RMS= 0.12163E-01 Markov E=    -411.7739784     t=   783984.5
Qu     192189 E=     -386.2493693076 steps=  445 RMS= 0.99871E-03 Markov E=    -411.7739784     t=   783985.8
Qu     192190 E=     -405.9515797496 steps=  620 RMS= 0.93139E-03 Markov E=    -411.7739784     t=   783987.8
Qu     192191 E=     -411.7739874298 steps=  364 RMS= 0.89055E-03 Markov E=    -411.7739784     t=   783988.8
Qu     192192 E=     -407.7939817932 steps=  599 RMS= 0.74478E-03 Markov E=    -411.7739874     t=   783990.7
Qu     192193 E=     -406.3493587354 steps=  384 RMS= 0.98523E-03 Markov E=    -411.7739874     t=   783991.8
Qu     192194 E=     -410.3789355490 steps=  428 RMS= 0.77365E-03 Markov E=    -411.7739874     t=   783993.0
Qu     192195 E=     -409.9782970372 steps=  619 RMS= 0.93581E-03 Markov E=    -411.7739874     t=   783995.0
Qu     192196 E=     -405.9530468718 steps=  531 RMS= 0.87376E-03 Markov E=    -411.7739874     t=   783996.6
Qu     192197 E=     -389.5143175397 steps=  501 RMS= 0.98624E-03 Markov E=    -411.7739874     t=   783998.1
Qu     192198 E=     -405.9513363727 steps=  402 RMS= 0.97137E-03 Markov E=    -411.7739874     t=   783999.2
Qu     192199 E=     -383.4795754794 steps=  756 RMS= 0.91972E-03 Markov E=    -411.7739874     t=   784001.7
Qu     192200 E=     -402.4417882017 steps=  676 RMS= 0.90235E-03 Markov E=    -411.7739874     t=   784004.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     192201 E=     -394.8822459876 steps=  573 RMS= 0.87455E-03 Markov E=    -411.7739874     t=   784005.9
Qu     192202 E=     -409.8909233845 steps=  651 RMS= 0.84593E-03 Markov E=    -411.7739874     t=   784008.1
Qu     192203 E=     -409.8909705430 steps=  634 RMS= 0.72566E-03 Markov E=    -409.8909234     t=   784010.1
Qu     192204 E=     -403.2255251313 steps=  489 RMS= 0.93091E-03 Markov E=    -409.8909705     t=   784011.5
Qu     192205 E=     -398.3584248653 steps=  570 RMS= 0.99969E-03 Markov E=    -409.8909705     t=   784013.3
Qu     192206 E=     -403.2254800841 steps=  391 RMS= 0.98173E-03 Markov E=    -409.8909705     t=   784014.3
Qu     192207 E=     -403.2255183515 steps=  542 RMS= 0.94684E-03 Markov E=    -409.8909705     t=   784016.0
Qu     192208 E=     -393.7320536400 steps=  672 RMS= 0.85071E-03 Markov E=    -409.8909705     t=   784018.3
Qu     192209 E=     -409.8909116106 steps=  437 RMS= 0.88731E-03 Markov E=    -409.8909705     t=   784019.5
Qu     192210 E=     -403.4638430402 steps=  375 RMS= 0.96245E-03 Markov E=    -409.8909116     t=   784020.5
Qu     192211 E=     -391.5675020290 steps=  570 RMS= 0.83115E-03 Markov E=    -409.8909116     t=   784022.3
Qu     192212 E=     -409.8909238605 steps=  631 RMS= 0.62446E-03 Markov E=    -409.8909116     t=   784024.4
Qu     192213 E=     -411.7739994664 steps=  392 RMS= 0.89621E-03 Markov E=    -409.8909239     t=   784025.5
Qu     192214 E=     -409.8909143040 steps=  593 RMS= 0.69774E-03 Markov E=    -411.7739995     t=   784027.4
Qu     192215 E=     -408.6852573492 steps=  438 RMS= 0.87705E-03 Markov E=    -411.7739995     t=   784028.6
Qu     192216 E=     -406.2968267186 steps=  698 RMS= 0.88651E-03 Markov E=    -411.7739995     t=   784031.0
Qu     192217 E=     -411.7740014868 steps=  295 RMS= 0.83709E-03 Markov E=    -411.7739995     t=   784031.8
Qu     192218 E=     -409.8909094156 steps=  630 RMS= 0.74963E-03 Markov E=    -411.7740015     t=   784033.8
Qu     192219 E=     -411.7739866921 steps=  745 RMS= 0.88991E-03 Markov E=    -409.8909094     t=   784036.5
Qu     192220 E=     -411.7740082021 steps=  321 RMS= 0.86320E-03 Markov E=    -411.7739867     t=   784037.3
Qu     192221 E=     -390.0449893013 steps=  614 RMS= 0.87209E-03 Markov E=    -411.7740082     t=   784039.2
Qu     192222 E=     -405.9513559174 steps=  414 RMS= 0.92214E-03 Markov E=    -411.7740082     t=   784040.4
Qu     192223 E=     -401.8834155212 steps=  787 RMS= 0.82819E-03 Markov E=    -411.7740082     t=   784043.1
Qu     192224 E=     -396.1795527684 steps=  953 RMS= 0.79755E-03 Markov E=    -411.7740082     t=   784046.6
Qu     192225 E=     -411.7739916503 steps=  343 RMS= 0.92477E-03 Markov E=    -411.7740082     t=   784047.5
Qu     192226 E=     -411.7740093165 steps=  410 RMS= 0.95573E-03 Markov E=    -411.7739917     t=   784048.6
Qu     192227 E=     -409.8909140783 steps=  557 RMS= 0.81646E-03 Markov E=    -411.7740093     t=   784050.4
Qu     192228 E=     -409.8909120174 steps=  630 RMS= 0.95249E-03 Markov E=    -411.7740093     t=   784052.5
Qu     192229 E=     -405.9519155703 steps=  419 RMS= 0.95001E-03 Markov E=    -409.8909120     t=   784053.6
Qu     192230 E=     -409.8909076338 steps=  595 RMS= 0.94827E-03 Markov E=    -409.8909120     t=   784055.6
Qu     192231 E=     -405.9513899534 steps=  442 RMS= 0.74075E-03 Markov E=    -409.8909076     t=   784056.8
Qu     192232 E=     -386.4876762113 steps=  744 RMS= 0.91053E-03 Markov E=    -409.8909076     t=   784059.4
Qu     192233 E=     -393.1749910194 steps=  500 RMS= 0.92388E-03 Markov E=    -409.8909076     t=   784060.9
Qu     192234 E=     -409.8909093949 steps=  626 RMS= 0.86916E-03 Markov E=    -409.8909076     t=   784062.9
Qu     192235 E=     -409.8909175006 steps=  705 RMS= 0.86987E-03 Markov E=    -409.8909094     t=   784065.4
Qu     192236 E=     -402.0589722844 steps=  609 RMS= 0.95751E-03 Markov E=    -409.8909175     t=   784067.3
Qu     192237 E=     -405.9567731771 steps=  652 RMS= 0.91693E-03 Markov E=    -409.8909175     t=   784069.5
Qu     192238 E=     -409.8907337738 steps=  688 RMS= 0.85471E-03 Markov E=    -409.8909175     t=   784071.8
Qu     192239 E=     -396.6408888483 steps=  497 RMS= 0.99272E-03 Markov E=    -409.8907338     t=   784073.3
Qu     192240 E=     -388.0107088441 steps=  754 RMS= 0.38684E-03 Markov E=    -409.8907338     t=   784075.8
Qu     192241 E=     -405.9513893454 steps=  679 RMS= 0.79182E-03 Markov E=    -409.8907338     t=   784078.1
Qu     192242 E=     -411.7740140693 steps=  572 RMS= 0.87197E-03 Markov E=    -409.8907338     t=   784079.9
Qu     192243 E=     -398.3765949370 steps=  435 RMS= 0.80692E-03 Markov E=    -411.7740141     t=   784081.2
Qu     192244 E=     -398.3766512048 steps=  510 RMS= 0.81705E-03 Markov E=    -411.7740141     t=   784082.7
Qu     192245 E=     -399.6293461180 steps=  478 RMS= 0.97995E-03 Markov E=    -411.7740141     t=   784084.1
Qu     192246 E=     -398.7550448212 steps=  416 RMS= 0.86400E-03 Markov E=    -411.7740141     t=   784085.3
Qu     192247 E=     -405.9513756814 steps=  437 RMS= 0.93557E-03 Markov E=    -411.7740141     t=   784086.5
Qu     192248 E=     -394.5751991007 steps=  587 RMS= 0.92826E-03 Markov E=    -411.7740141     t=   784088.4
Qu     192249 E=     1557.6349983185 steps= 1132 RMS= 0.80411E-03 Markov E=    -411.7740141     t=   784092.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192250  did not converge
Qu     192250 E=   405167.6533842035 steps= 6931 RMS= 0.12039E-01 Markov E=    -411.7740141     t=   784123.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     192251 E=     -405.9513883018 steps=  398 RMS= 0.79744E-03 Markov E=    -411.7740141     t=   784124.8
Qu     192252 E=     -397.8462244883 steps=  833 RMS= 0.43504E-03 Markov E=    -411.7740141     t=   784127.7
Qu     192253 E=     -409.8909131731 steps=  606 RMS= 0.74581E-03 Markov E=    -411.7740141     t=   784129.6
Qu     192254 E=     -397.0035449079 steps=  684 RMS= 0.80361E-03 Markov E=    -411.7740141     t=   784131.9
Qu     192255 E=     -403.5439959362 steps=  768 RMS= 0.61446E-03 Markov E=    -411.7740141     t=   784134.6
Qu     192256 E=     -409.8909118134 steps=  521 RMS= 0.78774E-03 Markov E=    -411.7740141     t=   784136.2
Qu     192257 E=     -399.6676346642 steps=  400 RMS= 0.98584E-03 Markov E=    -411.7740141     t=   784137.2
Qu     192258 E=     -407.7369134145 steps=  300 RMS= 0.99727E-03 Markov E=    -411.7740141     t=   784138.0
Qu     192259 E=     -405.9530625881 steps=  706 RMS= 0.84827E-03 Markov E=    -411.7740141     t=   784140.4
Qu     192260 E=     -409.8909142043 steps=  777 RMS= 0.60128E-03 Markov E=    -411.7740141     t=   784143.1
Qu     192261 E=     -397.0035531083 steps=  639 RMS= 0.94906E-03 Markov E=    -409.8909142     t=   784145.2
Qu     192262 E=     -405.9623255643 steps=  691 RMS= 0.88054E-03 Markov E=    -409.8909142     t=   784147.5
Qu     192263 E=     -409.8908025149 steps=  541 RMS= 0.97490E-03 Markov E=    -409.8909142     t=   784149.2
Qu     192264 E=     -407.7939838585 steps=  738 RMS= 0.60056E-03 Markov E=    -409.8908025     t=   784151.7
Qu     192265 E=     -397.0035690802 steps=  529 RMS= 0.98051E-03 Markov E=    -409.8908025     t=   784153.3
Qu     192266 E=     -393.7850876772 steps=  745 RMS= 0.70176E-03 Markov E=    -409.8908025     t=   784155.9
Qu     192267 E=     -398.6111661082 steps=  492 RMS= 0.99867E-03 Markov E=    -409.8908025     t=   784157.3
Qu     192268 E=     -411.7740212510 steps=  572 RMS= 0.95406E-03 Markov E=    -409.8908025     t=   784159.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192269  did not converge
Qu     192269 E=   971338.9061078178 steps= 7766 RMS= 0.35546E-01 Markov E=    -411.7740213     t=   784194.4
Qu     192270 E=     -410.0561074538 steps=  417 RMS= 0.73980E-03 Markov E=    -411.7740213     t=   784195.6
Qu     192271 E=     -396.4413054091 steps=  667 RMS= 0.94878E-03 Markov E=    -410.0561075     t=   784197.8
Qu     192272 E=     -390.8418478324 steps=  690 RMS= 0.80069E-03 Markov E=    -410.0561075     t=   784200.0
Qu     192273 E=     -402.3607505483 steps=  463 RMS= 0.93592E-03 Markov E=    -410.0561075     t=   784201.3
Qu     192274 E=     -410.0561063987 steps=  420 RMS= 0.58778E-03 Markov E=    -410.0561075     t=   784202.4
Qu     192275 E=     -410.0560979729 steps=  426 RMS= 0.98921E-03 Markov E=    -410.0561064     t=   784203.6
Qu     192276 E=     -403.2480865136 steps=  561 RMS= 0.99433E-03 Markov E=    -410.0560980     t=   784205.5
WARNING - Quench  192277  did not converge
Qu     192277 E=  1045299.1262161450 steps=10000 RMS=  3.3943     Markov E=    -410.0560980     t=   784248.7
Qu     192278 E=     -393.0651042887 steps=  699 RMS= 0.98704E-03 Markov E=    -410.0560980     t=   784251.0
Qu     192279 E=     -381.2749180552 steps=  486 RMS= 0.81653E-03 Markov E=    -410.0560980     t=   784252.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192280  did not converge
Qu     192280 E=   149784.3037794424 steps= 4373 RMS= 0.12003E-02 Markov E=    -410.0560980     t=   784271.5
Qu     192281 E=     -402.9830683465 steps= 1210 RMS= 0.75065E-03 Markov E=    -410.0560980     t=   784276.0
Qu     192282 E=     -405.9514050095 steps=  432 RMS= 0.90051E-03 Markov E=    -410.0560980     t=   784277.2
Qu     192283 E=     -410.0560521275 steps=  313 RMS= 0.99952E-03 Markov E=    -410.0560980     t=   784278.0
Qu     192284 E=     -410.3788944138 steps=  699 RMS= 0.83796E-03 Markov E=    -410.0560521     t=   784280.4
Qu     192285 E=     -410.3789529541 steps=  751 RMS= 0.85167E-03 Markov E=    -410.3788944     t=   784283.0
Qu     192286 E=     3286.0007958541 steps=  731 RMS= 0.92908E-03 Markov E=    -410.3789530     t=   784285.5
Qu     192287 E=     -386.4998468014 steps=  505 RMS= 0.86898E-03 Markov E=    -410.3789530     t=   784287.1
Qu     192288 E=     -392.1334838459 steps=  980 RMS= 0.95943E-03 Markov E=    -410.3789530     t=   784290.5
Qu     192289 E=     -398.4341629581 steps=  685 RMS= 0.86195E-03 Markov E=    -410.3789530     t=   784292.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192290  did not converge
Qu     192290 E=  1715530.2579544470 steps= 7913 RMS= 0.16848     Markov E=    -410.3789530     t=   784328.9
Qu     192291 E=     -393.2465635578 steps=  656 RMS= 0.75430E-03 Markov E=    -410.3789530     t=   784331.1
Qu     192292 E=   148614.2811339771 steps= 4204 RMS= 0.75865E-03 Markov E=    -410.3789530     t=   784349.4
Qu     192293 E=     -394.8922113919 steps=  544 RMS= 0.82194E-03 Markov E=    -410.3789530     t=   784351.0
Qu     192294 E=     -390.7860080186 steps=  880 RMS= 0.93925E-03 Markov E=    -410.3789530     t=   784354.2
Qu     192295 E=     -410.4439278346 steps=  736 RMS= 0.94371E-03 Markov E=    -410.3789530     t=   784356.7
Qu     192296 E=     -387.5284434245 steps=  665 RMS= 0.97153E-03 Markov E=    -410.4439278     t=   784358.9
Qu     192297 E=     -393.0239684603 steps=  477 RMS= 0.84199E-03 Markov E=    -410.4439278     t=   784360.3
Qu     192298 E=     -410.3789415350 steps=  460 RMS= 0.81034E-03 Markov E=    -410.4439278     t=   784361.7
Qu     192299 E=     -393.0746607425 steps=  536 RMS= 0.94364E-03 Markov E=    -410.3789415     t=   784363.3
Qu     192300 E=     -400.3225669808 steps=  429 RMS= 0.94545E-03 Markov E=    -410.3789415     t=   784364.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     192301 E=     -404.4092615919 steps=  512 RMS= 0.79913E-03 Markov E=    -410.3789415     t=   784366.1
Qu     192302 E=     -410.3789518138 steps=  385 RMS= 0.68717E-03 Markov E=    -410.3789415     t=   784367.2
Qu     192303 E=     -385.0274862281 steps=  867 RMS= 0.97710E-03 Markov E=    -410.3789518     t=   784370.1
Qu     192304 E=     -410.3789436215 steps=  689 RMS= 0.86967E-03 Markov E=    -410.3789518     t=   784372.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192305  did not converge
Qu     192305 E=   426671.1127777937 steps= 5897 RMS= 0.73674E-02 Markov E=    -410.3789436     t=   784398.6
Qu     192306 E=     -401.6554609690 steps=  441 RMS= 0.99122E-03 Markov E=    -410.3789436     t=   784399.8
Qu     192307 E=     -404.6636335282 steps=  842 RMS= 0.94303E-03 Markov E=    -410.3789436     t=   784402.8
Qu     192308 E=     -407.6123507693 steps=  385 RMS= 0.78363E-03 Markov E=    -410.3789436     t=   784403.9
Qu     192309 E=     -410.3789500822 steps=  734 RMS= 0.83359E-03 Markov E=    -410.3789436     t=   784406.4
Qu     192310 E=     -410.3789423981 steps=  890 RMS= 0.93077E-03 Markov E=    -410.3789501     t=   784409.7
Qu     192311 E=     -410.3789372833 steps=  669 RMS= 0.95749E-03 Markov E=    -410.3789424     t=   784411.9
Qu     192312 E=     -405.0954415090 steps=  508 RMS= 0.83915E-03 Markov E=    -410.3789373     t=   784413.4
Qu     192313 E=     -401.8336838193 steps=  740 RMS= 0.97520E-03 Markov E=    -410.3789373     t=   784416.0
Qu     192314 E=     -410.3789496100 steps=  593 RMS= 0.93044E-03 Markov E=    -410.3789373     t=   784417.9
Qu     192315 E=     3276.1700084142 steps=  663 RMS= 0.87828E-03 Markov E=    -410.3789496     t=   784420.1
Qu     192316 E=     -410.3789258277 steps=  373 RMS= 0.99527E-03 Markov E=    -410.3789496     t=   784421.1
Qu     192317 E=     -410.3789449850 steps=  450 RMS= 0.91064E-03 Markov E=    -410.3789258     t=   784422.4
Qu     192318 E=     -410.3789397757 steps=  469 RMS= 0.97431E-03 Markov E=    -410.3789450     t=   784423.8
Qu     192319 E=     -410.3883484545 steps=  608 RMS= 0.89447E-03 Markov E=    -410.3789398     t=   784425.8
Qu     192320 E=     -384.5436525987 steps=  761 RMS= 0.91657E-03 Markov E=    -410.3883485     t=   784428.9
Qu     192321 E=     -410.3789511249 steps=  478 RMS= 0.86123E-03 Markov E=    -410.3883485     t=   784430.5
Qu     192322 E=     -410.3789485596 steps=  473 RMS= 0.79978E-03 Markov E=    -410.3789511     t=   784432.1
Qu     192323 E=     -410.3789406545 steps=  362 RMS= 0.97065E-03 Markov E=    -410.3789486     t=   784433.2
Qu     192324 E=     -396.2406265734 steps=  787 RMS= 0.83674E-03 Markov E=    -410.3789407     t=   784436.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192325  did not converge
Qu     192325 E=   969203.1777423252 steps= 5793 RMS= 0.62870E-01 Markov E=    -410.3789407     t=   784468.2
Qu     192326 E=     -406.4108106205 steps=  387 RMS= 0.97951E-03 Markov E=    -410.3789407     t=   784469.4
WARNING - Quench  192327  did not converge
Qu     192327 E=   419323.9317403948 steps=10000 RMS= 0.22190     Markov E=    -406.4108106     t=   784525.0
Qu     192328 E=     -402.0673888310 steps=  799 RMS= 0.70956E-03 Markov E=    -406.4108106     t=   784528.3
Qu     192329 E=     -400.1552166609 steps=  523 RMS= 0.94445E-03 Markov E=    -406.4108106     t=   784530.2
Qu     192330 E=     -404.3542242704 steps=  414 RMS= 0.99875E-03 Markov E=    -406.4108106     t=   784531.5
Qu     192331 E=     -397.3356087411 steps=  605 RMS= 0.99259E-03 Markov E=    -406.4108106     t=   784533.9
Qu     192332 E=     -404.3542322662 steps=  692 RMS= 0.89913E-03 Markov E=    -406.4108106     t=   784536.7
Qu     192333 E=     -410.0561060406 steps=  441 RMS= 0.89005E-03 Markov E=    -406.4108106     t=   784538.2
Qu     192334 E=     -409.5464659873 steps=  369 RMS= 0.69281E-03 Markov E=    -410.0561060     t=   784539.3
Qu     192335 E=     -406.4960255100 steps=  644 RMS= 0.94915E-03 Markov E=    -409.5464660     t=   784541.8
Qu     192336 E=     -404.3422238286 steps=  409 RMS= 0.96365E-03 Markov E=    -409.5464660     t=   784543.1
Qu     192337 E=     -404.3422055258 steps=  424 RMS= 0.94922E-03 Markov E=    -409.5464660     t=   784544.5
Qu     192338 E=     -395.4724962295 steps=  754 RMS= 0.96915E-03 Markov E=    -409.5464660     t=   784547.6
Qu     192339 E=     -406.4960383025 steps=  599 RMS= 0.80402E-03 Markov E=    -409.5464660     t=   784550.0
Qu     192340 E=     -402.9878379542 steps=  688 RMS= 0.75129E-03 Markov E=    -409.5464660     t=   784552.8
Qu     192341 E=     -403.0841015322 steps=  435 RMS= 0.91424E-03 Markov E=    -409.5464660     t=   784554.2
Qu     192342 E=     -404.2717213450 steps=  679 RMS= 0.73285E-03 Markov E=    -409.5464660     t=   784556.9
Qu     192343 E=     -409.5464783460 steps=  661 RMS= 0.53347E-03 Markov E=    -409.5464660     t=   784559.6
Qu     192344 E=     -399.4985926748 steps=  422 RMS= 0.78525E-03 Markov E=    -409.5464783     t=   784560.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192345  did not converge
Qu     192345 E=   969420.6352732041 steps= 4315 RMS= 0.16614E-01 Markov E=    -409.5464783     t=   784584.9
Qu     192346 E=     -403.0841091861 steps=  757 RMS= 0.88678E-03 Markov E=    -409.5464783     t=   784588.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192347  did not converge
Qu     192347 E=   418578.0851273982 steps= 8594 RMS= 0.45810E-02 Markov E=    -409.5464783     t=   784636.4
Qu     192348 E=     -406.4960274317 steps=  374 RMS= 0.88524E-03 Markov E=    -409.5464783     t=   784637.5
Qu     192349 E=     -404.7144522607 steps=  554 RMS= 0.65833E-03 Markov E=    -409.5464783     t=   784639.4
Qu     192350 E=     -409.5464713224 steps=  355 RMS= 0.95245E-03 Markov E=    -409.5464783     t=   784640.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     192351 E=     -398.3173637792 steps=  871 RMS= 0.83161E-03 Markov E=    -409.5464713     t=   784644.0
Qu     192352 E=     -406.4960032192 steps=  385 RMS= 0.86646E-03 Markov E=    -409.5464713     t=   784645.2
Qu     192353 E=     -406.4960321284 steps=  514 RMS= 0.99599E-03 Markov E=    -406.4960032     t=   784646.9
Qu     192354 E=     -387.0060180077 steps=  622 RMS= 0.85507E-03 Markov E=    -406.4960321     t=   784649.3
Qu     192355 E=     -402.3868335802 steps=  711 RMS= 0.75613E-03 Markov E=    -406.4960321     t=   784652.1
Qu     192356 E=     -399.8992253004 steps=  792 RMS= 0.99188E-03 Markov E=    -406.4960321     t=   784655.3
Qu     192357 E=     -395.1246803386 steps=  717 RMS= 0.63240E-03 Markov E=    -406.4960321     t=   784658.2
WARNING - Quench  192358  did not converge
Qu     192358 E=  1063705.1421478090 steps=10000 RMS= 0.15951     Markov E=    -406.4960321     t=   784713.8
Qu     192359 E=     -406.4960463224 steps=  872 RMS= 0.86325E-03 Markov E=    -406.4960321     t=   784717.5
Qu     192360 E=     -402.4707211166 steps=  851 RMS= 0.98218E-03 Markov E=    -406.4960463     t=   784721.0
Qu     192361 E=     -409.5464676553 steps=  373 RMS= 0.73033E-03 Markov E=    -406.4960463     t=   784722.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192362  did not converge
Qu     192362 E=   426675.2134571700 steps= 7103 RMS= 0.15175E-02 Markov E=    -409.5464677     t=   784760.6
Qu     192363 E=     -404.7838297604 steps=  880 RMS= 0.90475E-03 Markov E=    -409.5464677     t=   784764.3
Qu     192364 E=     -406.4960430214 steps=  513 RMS= 0.85414E-03 Markov E=    -409.5464677     t=   784766.1
Qu     192365 E=     -404.5046740349 steps=  388 RMS= 0.82165E-03 Markov E=    -409.5464677     t=   784767.2
Qu     192366 E=     -405.3375345086 steps=  470 RMS= 0.98083E-03 Markov E=    -409.5464677     t=   784768.7
Qu     192367 E=     -402.3863336109 steps=  951 RMS= 0.82320E-03 Markov E=    -409.5464677     t=   784772.8
Qu     192368 E=     -406.9485164558 steps=  673 RMS= 0.75200E-03 Markov E=    -409.5464677     t=   784775.4
Qu     192369 E=     -409.5464679437 steps=  483 RMS= 0.82650E-03 Markov E=    -409.5464677     t=   784777.0
Qu     192370 E=     -405.3370778238 steps=  373 RMS= 0.87758E-03 Markov E=    -409.5464679     t=   784778.1
Qu     192371 E=     -405.8922039014 steps=  435 RMS= 0.73473E-03 Markov E=    -409.5464679     t=   784779.5
Qu     192372 E=     -406.4961775510 steps=  659 RMS= 0.88998E-03 Markov E=    -409.5464679     t=   784782.0
Qu     192373 E=     -395.3083266785 steps=  659 RMS= 0.84372E-03 Markov E=    -409.5464679     t=   784784.6
Qu     192374 E=     -406.4960398534 steps=  504 RMS= 0.88319E-03 Markov E=    -409.5464679     t=   784786.3
Qu     192375 E=     -405.9870368116 steps=  838 RMS= 0.65424E-03 Markov E=    -406.4960399     t=   784789.9
Qu     192376 E=     -402.4237105796 steps=  732 RMS= 0.63316E-03 Markov E=    -406.4960399     t=   784792.8
WARNING - Quench  192377  did not converge
Qu     192377 E=  1045302.4124288650 steps=10000 RMS=  1.3516     Markov E=    -406.4960399     t=   784845.4
Qu     192378 E=     -406.4959243779 steps=  390 RMS= 0.88957E-03 Markov E=    -406.4960399     t=   784846.5
Qu     192379 E=     -391.4924118751 steps=  992 RMS= 0.86720E-03 Markov E=    -406.4959244     t=   784850.8
Qu     192380 E=     -406.4960302806 steps=  412 RMS= 0.93400E-03 Markov E=    -406.4959244     t=   784852.0
Qu     192381 E=     -382.5336245489 steps=  793 RMS= 0.63011E-03 Markov E=    -406.4960303     t=   784855.2
Qu     192382 E=     -409.5469006108 steps=  419 RMS= 0.92248E-03 Markov E=    -406.4960303     t=   784856.5
Qu     192383 E=     -383.3421184147 steps=  854 RMS= 0.54164E-03 Markov E=    -409.5469006     t=   784859.9
Qu     192384 E=     -409.5464635152 steps=  358 RMS= 0.83007E-03 Markov E=    -409.5469006     t=   784860.9
Qu     192385 E=     -404.6691674056 steps=  779 RMS= 0.87493E-03 Markov E=    -409.5464635     t=   784864.1
Qu     192386 E=     -406.4960371913 steps=  645 RMS= 0.82165E-03 Markov E=    -409.5464635     t=   784866.5
Qu     192387 E=     -406.4960261224 steps=  461 RMS= 0.87299E-03 Markov E=    -409.5464635     t=   784868.0
Qu     192388 E=     -409.5464530560 steps=  415 RMS= 0.74368E-03 Markov E=    -409.5464635     t=   784869.3
Qu     192389 E=     -404.3421902474 steps=  457 RMS= 0.97787E-03 Markov E=    -409.5464531     t=   784870.8
Qu     192390 E=     -398.5252150615 steps=  481 RMS= 0.97788E-03 Markov E=    -404.3421902     t=   784872.4
Qu     192391 E=     -388.0882274814 steps=  499 RMS= 0.95575E-03 Markov E=    -404.3421902     t=   784874.0
Qu     192392 E=     -400.4537240843 steps=  377 RMS= 0.79318E-03 Markov E=    -404.3421902     t=   784875.1
Qu     192393 E=     -407.7017723437 steps=  352 RMS= 0.97953E-03 Markov E=    -404.3421902     t=   784876.1
Qu     192394 E=     -385.9438421808 steps=  947 RMS= 0.93714E-03 Markov E=    -407.7017723     t=   784880.3
Qu     192395 E=     -405.5341951186 steps=  504 RMS= 0.95558E-03 Markov E=    -407.7017723     t=   784882.0
Qu     192396 E=     -404.3422118697 steps=  433 RMS= 0.88475E-03 Markov E=    -407.7017723     t=   784883.4
Qu     192397 E=     -397.2163697893 steps=  510 RMS= 0.82507E-03 Markov E=    -407.7017723     t=   784885.1
Qu     192398 E=     -407.7017936276 steps=  362 RMS= 0.68547E-03 Markov E=    -407.7017723     t=   784886.1
Qu     192399 E=     -403.0646130438 steps=  464 RMS= 0.72906E-03 Markov E=    -407.7017936     t=   784887.6
Qu     192400 E=     -404.3422202052 steps=  482 RMS= 0.93235E-03 Markov E=    -407.7017936     t=   784889.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     192401 E=     -409.5464733523 steps=  413 RMS= 0.89835E-03 Markov E=    -407.7017936     t=   784890.6
Qu     192402 E=     -379.0150443316 steps=  787 RMS= 0.95121E-03 Markov E=    -409.5464734     t=   784893.9
WARNING - Quench  192403  did not converge
Qu     192403 E=  2315552.1173067070 steps=10000 RMS=  2.0725     Markov E=    -409.5464734     t=   784948.6
Qu     192404 E=     -406.4960008775 steps=  364 RMS= 0.97767E-03 Markov E=    -409.5464734     t=   784949.6
Qu     192405 E=     -406.4960035709 steps=  539 RMS= 0.88056E-03 Markov E=    -409.5464734     t=   784951.5
Qu     192406 E=     -406.4960384852 steps=  631 RMS= 0.97531E-03 Markov E=    -409.5464734     t=   784953.9
Qu     192407 E=     -405.3370938168 steps=  392 RMS= 0.70315E-03 Markov E=    -409.5464734     t=   784955.1
Qu     192408 E=     -396.6820470476 steps=  708 RMS= 0.94599E-03 Markov E=    -409.5464734     t=   784957.9
Qu     192409 E=     -403.0841230620 steps=  492 RMS= 0.83523E-03 Markov E=    -409.5464734     t=   784959.5
Qu     192410 E=     -403.1336656727 steps=  799 RMS= 0.98254E-03 Markov E=    -409.5464734     t=   784962.7
Qu     192411 E=     -406.6198526696 steps=  844 RMS= 0.97263E-03 Markov E=    -409.5464734     t=   784966.2
Qu     192412 E=     -406.4960364178 steps=  552 RMS= 0.95863E-03 Markov E=    -409.5464734     t=   784968.2
Qu     192413 E=     -406.4960374859 steps=  588 RMS= 0.82198E-03 Markov E=    -409.5464734     t=   784970.4
Qu     192414 E=     -406.4960284779 steps=  646 RMS= 0.95884E-03 Markov E=    -409.5464734     t=   784972.9
Qu     192415 E=     3309.2472580393 steps=  718 RMS= 0.84352E-03 Markov E=    -406.4960285     t=   784975.8
Qu     192416 E=     -409.5464664380 steps=  381 RMS= 0.71518E-03 Markov E=    -406.4960285     t=   784976.9
Qu     192417 E=     -406.4960180025 steps=  658 RMS= 0.95735E-03 Markov E=    -409.5464664     t=   784979.5
Qu     192418 E=     -407.7017941552 steps=  472 RMS= 0.93465E-03 Markov E=    -409.5464664     t=   784981.0
Qu     192419 E=     -399.2690878979 steps=  504 RMS= 0.94087E-03 Markov E=    -409.5464664     t=   784982.8
Qu     192420 E=     -402.8361059871 steps=  445 RMS= 0.92469E-03 Markov E=    -409.5464664     t=   784984.2
Qu     192421 E=     -398.7248464988 steps=  723 RMS= 0.99078E-03 Markov E=    -409.5464664     t=   784987.1
WARNING - Quench  192422  did not converge
Qu     192422 E=  1488102.9126718440 steps=10000 RMS=  1.8865     Markov E=    -409.5464664     t=   785042.7
Qu     192423 E=     -390.7268588460 steps=  726 RMS= 0.94356E-03 Markov E=    -409.5464664     t=   785045.6
Qu     192424 E=     -409.5464576950 steps=  367 RMS= 0.95719E-03 Markov E=    -409.5464664     t=   785046.6
Qu     192425 E=     -396.3951239605 steps=  547 RMS= 0.99778E-03 Markov E=    -409.5464577     t=   785048.5
Qu     192426 E=     -397.5383156049 steps=  811 RMS= 0.96176E-03 Markov E=    -409.5464577     t=   785051.9
Qu     192427 E=     -409.5464644971 steps=  326 RMS= 0.95177E-03 Markov E=    -409.5464577     t=   785052.8
Qu     192428 E=     -409.5464370900 steps=  317 RMS= 0.93552E-03 Markov E=    -409.5464645     t=   785053.6
Qu     192429 E=     -406.4960333676 steps=  462 RMS= 0.95542E-03 Markov E=    -409.5464371     t=   785055.1
Qu     192430 E=     -406.4960408879 steps=  507 RMS= 0.89737E-03 Markov E=    -409.5464371     t=   785056.8
Qu     192431 E=     -399.1326379526 steps=  590 RMS= 0.89585E-03 Markov E=    -409.5464371     t=   785059.0
Qu     192432 E=     -406.4960402778 steps=  557 RMS= 0.77508E-03 Markov E=    -409.5464371     t=   785061.0
Qu     192433 E=     -400.7562170039 steps=  895 RMS= 0.95141E-03 Markov E=    -409.5464371     t=   785064.7
Qu     192434 E=     -402.2580867917 steps=  456 RMS= 0.80622E-03 Markov E=    -409.5464371     t=   785066.1
Qu     192435 E=     -401.2615850064 steps=  749 RMS= 0.95057E-03 Markov E=    -409.5464371     t=   785069.2
Qu     192436 E=     -401.8784337711 steps=  357 RMS= 0.98645E-03 Markov E=    -409.5464371     t=   785070.2
WARNING - Quench  192437  did not converge
Qu     192437 E=  1488104.8868408130 steps=10000 RMS=  8.9433     Markov E=    -409.5464371     t=   785125.2
Qu     192438 E=     -402.8361305744 steps=  446 RMS= 0.97112E-03 Markov E=    -409.5464371     t=   785126.6
Qu     192439 E=     -406.5029668267 steps=  890 RMS= 0.94092E-03 Markov E=    -409.5464371     t=   785130.4
Qu     192440 E=     -404.7144471160 steps=  512 RMS= 0.84457E-03 Markov E=    -409.5464371     t=   785132.1
Qu     192441 E=     -396.8235414220 steps=  560 RMS= 0.99796E-03 Markov E=    -409.5464371     t=   785134.1
Qu     192442 E=     -404.7354437086 steps=  680 RMS= 0.86884E-03 Markov E=    -409.5464371     t=   785136.7
Qu     192443 E=     -406.4960133729 steps=  431 RMS= 0.99683E-03 Markov E=    -409.5464371     t=   785138.0
WARNING - Quench  192444  did not converge
Qu     192444 E=  1063706.2215998810 steps=10000 RMS= 0.39250E-01 Markov E=    -406.4960134     t=   785193.4
Qu     192445 E=     -409.5464649751 steps=  468 RMS= 0.80894E-03 Markov E=    -406.4960134     t=   785194.9
Qu     192446 E=     -404.2717469457 steps=  659 RMS= 0.63521E-03 Markov E=    -409.5464650     t=   785197.5
Qu     192447 E=     -409.5464692080 steps=  384 RMS= 0.81437E-03 Markov E=    -409.5464650     t=   785198.6
Qu     192448 E=     -402.3869795465 steps=  647 RMS= 0.78282E-03 Markov E=    -409.5464692     t=   785201.1
Qu     192449 E=     -406.4960152129 steps=  596 RMS= 0.87203E-03 Markov E=    -409.5464692     t=   785203.3
Qu     192450 E=     -406.4960617145 steps=  598 RMS= 0.89460E-03 Markov E=    -406.4960152     t=   785205.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     192451 E=     -407.3928679554 steps=  781 RMS= 0.89523E-03 Markov E=    -406.4960617     t=   785208.8
Qu     192452 E=     -407.3928523244 steps=  379 RMS= 0.99808E-03 Markov E=    -407.3928680     t=   785209.9
Qu     192453 E=     -407.3928604719 steps=  421 RMS= 0.84471E-03 Markov E=    -407.3928523     t=   785211.2
Qu     192454 E=     -409.0417813296 steps=  495 RMS= 0.75484E-03 Markov E=    -407.3928605     t=   785212.8
Qu     192455 E=     -404.9550245699 steps= 1148 RMS= 0.90747E-03 Markov E=    -409.0417813     t=   785218.0
Qu     192456 E=     -392.1709267189 steps=  690 RMS= 0.90894E-03 Markov E=    -409.0417813     t=   785220.7
Qu     192457 E=     -409.0417795820 steps=  308 RMS= 0.89653E-03 Markov E=    -409.0417813     t=   785221.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192458  did not converge
Qu     192458 E=   971339.2145287732 steps= 7060 RMS= 0.12886     Markov E=    -409.0417796     t=   785260.1
Qu     192459 E=     -402.3905955801 steps=  480 RMS= 0.93807E-03 Markov E=    -409.0417796     t=   785261.6
Qu     192460 E=     -392.4977474783 steps=  513 RMS= 0.87854E-03 Markov E=    -409.0417796     t=   785263.4
Qu     192461 E=     -409.0426624268 steps=  642 RMS= 0.98352E-03 Markov E=    -409.0417796     t=   785265.9
Qu     192462 E=     -409.0417699856 steps=  375 RMS= 0.92121E-03 Markov E=    -409.0426624     t=   785267.0
Qu     192463 E=     -409.0417981965 steps=  530 RMS= 0.77561E-03 Markov E=    -409.0417700     t=   785268.9
Qu     192464 E=     -379.2184696667 steps=  917 RMS= 0.83490E-03 Markov E=    -409.0417982     t=   785272.7
Qu     192465 E=     -409.0443229698 steps=  491 RMS= 0.58604E-03 Markov E=    -409.0417982     t=   785274.3
Qu     192466 E=     -403.5488994797 steps=  491 RMS= 0.99563E-03 Markov E=    -409.0443230     t=   785276.0
Qu     192467 E=     -402.3872736681 steps=  455 RMS= 0.91771E-03 Markov E=    -409.0443230     t=   785277.5
Qu     192468 E=     -404.2887265055 steps=  632 RMS= 0.91509E-03 Markov E=    -409.0443230     t=   785279.9
Qu     192469 E=     -390.7433609690 steps=  558 RMS= 0.89161E-03 Markov E=    -409.0443230     t=   785281.9
Qu     192470 E=     -409.0417716872 steps=  335 RMS= 0.67827E-03 Markov E=    -409.0443230     t=   785282.8
Qu     192471 E=     2096.5832399632 steps=  602 RMS= 0.68232E-03 Markov E=    -409.0417717     t=   785285.1
Qu     192472 E=     -406.0439187380 steps=  599 RMS= 0.97721E-03 Markov E=    -409.0417717     t=   785287.4
Qu     192473 E=     -409.0417831222 steps=  697 RMS= 0.91914E-03 Markov E=    -409.0417717     t=   785290.2
Qu     192474 E=     -409.1345093040 steps=  710 RMS= 0.85837E-03 Markov E=    -409.0417831     t=   785293.0
Qu     192475 E=     -396.0098863324 steps=  398 RMS= 0.98284E-03 Markov E=    -409.1345093     t=   785294.2
Qu     192476 E=     -409.0417962179 steps=  554 RMS= 0.87332E-03 Markov E=    -409.1345093     t=   785296.2
Qu     192477 E=     -394.3537243682 steps=  618 RMS= 0.97998E-03 Markov E=    -409.0417962     t=   785298.5
Qu     192478 E=     -409.0417809553 steps=  365 RMS= 0.94491E-03 Markov E=    -409.0417962     t=   785299.6
Qu     192479 E=     -391.9007883073 steps=  730 RMS= 0.87007E-03 Markov E=    -409.0417810     t=   785302.6
Qu     192480 E=     -409.0417806445 steps=  454 RMS= 0.96975E-03 Markov E=    -409.0417810     t=   785304.0
Qu     192481 E=     -409.0417908097 steps=  540 RMS= 0.86376E-03 Markov E=    -409.0417806     t=   785306.0
Qu     192482 E=     -399.5011875504 steps=  567 RMS= 0.96185E-03 Markov E=    -409.0417908     t=   785308.0
Qu     192483 E=     -380.4051026450 steps=  758 RMS= 0.81254E-03 Markov E=    -409.0417908     t=   785310.9
Qu     192484 E=     -409.0417773028 steps=  474 RMS= 0.82577E-03 Markov E=    -409.0417908     t=   785312.5
Qu     192485 E=     -401.2017598188 steps=  462 RMS= 0.94665E-03 Markov E=    -409.0417773     t=   785314.0
Qu     192486 E=     -409.0417617589 steps=  367 RMS= 0.99208E-03 Markov E=    -409.0417773     t=   785315.0
Qu     192487 E=     -407.3928646278 steps=  417 RMS= 0.82464E-03 Markov E=    -409.0417618     t=   785316.3
Qu     192488 E=     -392.6447115717 steps=  713 RMS= 0.94118E-03 Markov E=    -409.0417618     t=   785319.1
Qu     192489 E=     -402.3873547947 steps=  472 RMS= 0.87390E-03 Markov E=    -409.0417618     t=   785320.7
Qu     192490 E=     -408.6824611860 steps=  385 RMS= 0.96015E-03 Markov E=    -409.0417618     t=   785321.8
Qu     192491 E=     -393.0112435117 steps=  645 RMS= 0.86615E-03 Markov E=    -408.6824612     t=   785324.3
Qu     192492 E=     -403.8139146168 steps=  381 RMS= 0.94967E-03 Markov E=    -408.6824612     t=   785325.4
Qu     192493 E=     -374.6533593635 steps=  783 RMS= 0.92087E-03 Markov E=    -408.6824612     t=   785328.6
Qu     192494 E=     -388.5360896304 steps=  496 RMS= 0.86392E-03 Markov E=    -408.6824612     t=   785330.3
Qu     192495 E=     -401.5338109471 steps=  718 RMS= 0.91597E-03 Markov E=    -408.6824612     t=   785333.2
Qu     192496 E=     -384.7316977613 steps=  952 RMS= 0.85800E-03 Markov E=    -408.6824612     t=   785337.2
Qu     192497 E=     -389.8993638414 steps=  436 RMS= 0.90077E-03 Markov E=    -408.6824612     t=   785338.5
Qu     192498 E=     -388.8076258126 steps=  664 RMS= 0.98511E-03 Markov E=    -408.6824612     t=   785341.1
Qu     192499 E=     -408.6824648481 steps=  439 RMS= 0.93734E-03 Markov E=    -408.6824612     t=   785342.5
Qu     192500 E=     -400.8540491720 steps=  380 RMS= 0.96443E-03 Markov E=    -408.6824648     t=   785343.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     192501 E=   148530.2310096515 steps= 4039 RMS= 0.98209E-03 Markov E=    -408.6824648     t=   785364.9
Qu     192502 E=     -401.6137119948 steps=  420 RMS= 0.96587E-03 Markov E=    -408.6824648     t=   785366.2
Qu     192503 E=     -400.3216627631 steps=  375 RMS= 0.94953E-03 Markov E=    -401.6137120     t=   785367.3
Qu     192504 E=     -402.2270541111 steps=  632 RMS= 0.85265E-03 Markov E=    -401.6137120     t=   785369.6
Qu     192505 E=     -402.1838102413 steps=  360 RMS= 0.70584E-03 Markov E=    -402.2270541     t=   785370.7
Qu     192506 E=     -393.7052851477 steps=  413 RMS= 0.72201E-03 Markov E=    -402.1838102     t=   785371.9
Qu     192507 E=     -403.8793914469 steps=  736 RMS= 0.82635E-03 Markov E=    -402.1838102     t=   785374.8
Qu     192508 E=     -399.7949850596 steps=  446 RMS= 0.81328E-03 Markov E=    -403.8793914     t=   785376.2
Qu     192509 E=     -400.8764901950 steps=  976 RMS= 0.73636E-03 Markov E=    -403.8793914     t=   785380.3
Qu     192510 E=     -403.8110262919 steps=  685 RMS= 0.95647E-03 Markov E=    -403.8793914     t=   785383.0
WARNING - Quench  192511  did not converge
Qu     192511 E=   971347.6802328292 steps=10000 RMS=  4.4914     Markov E=    -403.8110263     t=   785436.2
Qu     192512 E=     -403.3763766030 steps=  465 RMS= 0.70837E-03 Markov E=    -403.8110263     t=   785437.7
Qu     192513 E=     -399.4480207145 steps=  393 RMS= 0.82413E-03 Markov E=    -403.3763766     t=   785438.9
Qu     192514 E=     -398.5566012155 steps=  565 RMS= 0.99701E-03 Markov E=    -403.3763766     t=   785440.9
Qu     192515 E=     -402.3947749893 steps=  748 RMS= 0.69641E-03 Markov E=    -403.3763766     t=   785443.9
Qu     192516 E=     -401.3438178483 steps=  463 RMS= 0.80193E-03 Markov E=    -403.3763766     t=   785445.3
Qu     192517 E=     -403.3763569689 steps=  384 RMS= 0.80981E-03 Markov E=    -403.3763766     t=   785446.5
Qu     192518 E=     -403.3763733659 steps=  467 RMS= 0.99906E-03 Markov E=    -403.3763570     t=   785448.0
Qu     192519 E=     -403.3763726635 steps=  454 RMS= 0.66144E-03 Markov E=    -403.3763734     t=   785449.4
Qu     192520 E=     -402.9801409777 steps=  728 RMS= 0.80304E-03 Markov E=    -403.3763727     t=   785452.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192521  did not converge
Qu     192521 E=   407367.9006584435 steps= 7388 RMS= 0.43074E-02 Markov E=    -402.9801410     t=   785492.7
Qu     192522 E=     -398.7503081098 steps=  725 RMS= 0.77847E-03 Markov E=    -402.9801410     t=   785495.5
Qu     192523 E=     -390.9943715567 steps=  559 RMS= 0.88645E-03 Markov E=    -402.9801410     t=   785497.6
Qu     192524 E=     -400.9952100461 steps=  483 RMS= 0.83030E-03 Markov E=    -402.9801410     t=   785499.1
Qu     192525 E=     -405.0725193780 steps=  614 RMS= 0.88885E-03 Markov E=    -400.9952100     t=   785501.5
Qu     192526 E=     -398.2364737163 steps=  712 RMS= 0.93961E-03 Markov E=    -405.0725194     t=   785504.4
Qu     192527 E=     -405.0725158523 steps=  457 RMS= 0.90223E-03 Markov E=    -405.0725194     t=   785505.8
Qu     192528 E=     -398.6673241882 steps=  535 RMS= 0.77968E-03 Markov E=    -405.0725159     t=   785507.7
Qu     192529 E=     -402.3400541468 steps=  669 RMS= 0.86821E-03 Markov E=    -405.0725159     t=   785510.3
Qu     192530 E=     -405.0504855804 steps=  428 RMS= 0.92167E-03 Markov E=    -405.0725159     t=   785511.6
Qu     192531 E=     -405.0504818183 steps=  332 RMS= 0.97117E-03 Markov E=    -405.0504856     t=   785512.5
Qu     192532 E=     -405.0725189738 steps=  757 RMS= 0.79327E-03 Markov E=    -405.0504818     t=   785515.6
Qu     192533 E=     -405.0725062321 steps=  488 RMS= 0.90631E-03 Markov E=    -405.0725190     t=   785517.2
Qu     192534 E=     -386.2722471032 steps=  708 RMS= 0.85941E-03 Markov E=    -405.0725062     t=   785520.0
Qu     192535 E=     -400.6487318487 steps=  388 RMS= 0.95493E-03 Markov E=    -405.0725062     t=   785521.1
Qu     192536 E=     -402.9242221487 steps=  573 RMS= 0.65358E-03 Markov E=    -405.0725062     t=   785523.2
Qu     192537 E=     -400.6486710401 steps=  509 RMS= 0.91637E-03 Markov E=    -405.0725062     t=   785524.9
Qu     192538 E=     -393.7639535306 steps=  519 RMS= 0.99920E-03 Markov E=    -405.0725062     t=   785526.7
Qu     192539 E=     -405.8714610038 steps=  709 RMS= 0.66578E-03 Markov E=    -405.0725062     t=   785529.5
Qu     192540 E=     -401.9899422450 steps=  584 RMS= 0.98707E-03 Markov E=    -405.8714610     t=   785531.7
Qu     192541 E=     -389.7547215095 steps=  744 RMS= 0.89412E-03 Markov E=    -405.8714610     t=   785534.8
Qu     192542 E=     -405.8713585419 steps=  675 RMS= 0.86663E-03 Markov E=    -405.8714610     t=   785537.4
Qu     192543 E=     -407.2346656600 steps=  419 RMS= 0.90604E-03 Markov E=    -405.8713585     t=   785538.7
Qu     192544 E=     -405.0893704962 steps=  773 RMS= 0.92641E-03 Markov E=    -407.2346657     t=   785541.9
Qu     192545 E=     -409.0558004981 steps=  311 RMS= 0.96253E-03 Markov E=    -407.2346657     t=   785542.7
Qu     192546 E=     -409.0557892068 steps=  345 RMS= 0.99380E-03 Markov E=    -409.0558005     t=   785543.6
Qu     192547 E=     -406.8184478922 steps=  475 RMS= 0.85856E-03 Markov E=    -409.0557892     t=   785545.2
Qu     192548 E=     -401.9899357940 steps=  555 RMS= 0.97193E-03 Markov E=    -409.0557892     t=   785547.2
WARNING - Quench  192549  did not converge
Qu     192549 E=   971342.2810814736 steps=10000 RMS= 0.49545E-01 Markov E=    -409.0557892     t=   785601.2
WARNING - Quench  192550  did not converge
Qu     192550 E=  1005839.4818665600 steps=10000 RMS=  19.278     Markov E=    -409.0557892     t=   785655.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     192551 E=     -389.7103560843 steps=  603 RMS= 0.71151E-03 Markov E=    -409.0557892     t=   785657.7
Qu     192552 E=     -394.1558877058 steps=  454 RMS= 0.92493E-03 Markov E=    -409.0557892     t=   785659.1
Qu     192553 E=     -409.0558134011 steps=  436 RMS= 0.98542E-03 Markov E=    -409.0557892     t=   785660.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192554  did not converge
Qu     192554 E=   418581.7351309650 steps= 5026 RMS= 0.45956E-02 Markov E=    -409.0558134     t=   785688.2
Qu     192555 E=     -396.9452049704 steps=  824 RMS= 0.92713E-03 Markov E=    -409.0558134     t=   785691.6
Qu     192556 E=     -402.8209866648 steps=  531 RMS= 0.98787E-03 Markov E=    -409.0558134     t=   785693.4
Qu     192557 E=     -409.7041375025 steps=  832 RMS= 0.63295E-03 Markov E=    -409.0558134     t=   785696.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192558  did not converge
Qu     192558 E=   971341.3171465941 steps= 5916 RMS= 0.11532E-01 Markov E=    -409.7041375     t=   785729.1
Qu     192559 E=     -391.5358559516 steps=  439 RMS= 0.96228E-03 Markov E=    -409.7041375     t=   785730.5
Qu     192560 E=     -385.3317570034 steps=  798 RMS= 0.83896E-03 Markov E=    -409.7041375     t=   785733.6
Qu     192561 E=     -382.4695844327 steps=  802 RMS= 0.83471E-03 Markov E=    -409.7041375     t=   785736.8
Qu     192562 E=     -377.3442024990 steps=  711 RMS= 0.79223E-03 Markov E=    -409.7041375     t=   785739.6
Qu     192563 E=     -401.9899405601 steps=  793 RMS= 0.77913E-03 Markov E=    -409.7041375     t=   785742.9
Qu     192564 E=     -398.8396050072 steps=  703 RMS= 0.83456E-03 Markov E=    -409.7041375     t=   785745.7
Qu     192565 E=     -396.5743142075 steps=  736 RMS= 0.80832E-03 Markov E=    -409.7041375     t=   785748.7
Qu     192566 E=     -395.2115844866 steps=  795 RMS= 0.80375E-03 Markov E=    -409.7041375     t=   785751.9
Qu     192567 E=     -402.8209746795 steps=  447 RMS= 0.92348E-03 Markov E=    -409.7041375     t=   785753.4
Qu     192568 E=     -399.6159788465 steps= 1044 RMS= 0.87143E-03 Markov E=    -409.7041375     t=   785758.0
Qu     192569 E=     -402.1734437216 steps=  862 RMS= 0.79607E-03 Markov E=    -409.7041375     t=   785761.6
Qu     192570 E=     -409.0557790276 steps=  293 RMS= 0.99359E-03 Markov E=    -409.7041375     t=   785762.4
Qu     192571 E=     -409.5671520853 steps=  406 RMS= 0.93900E-03 Markov E=    -409.0557790     t=   785763.6
Qu     192572 E=     -383.6591896417 steps=  460 RMS= 0.94593E-03 Markov E=    -409.5671521     t=   785765.1
Qu     192573 E=     -403.3687852528 steps=  481 RMS= 0.89522E-03 Markov E=    -409.5671521     t=   785766.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192574  did not converge
Qu     192574 E=   969207.1107415702 steps= 7145 RMS= 0.11948     Markov E=    -409.5671521     t=   785806.0
Qu     192575 E=     -389.0424512144 steps=  494 RMS= 0.88085E-03 Markov E=    -409.5671521     t=   785807.6
Qu     192576 E=     -409.0932930452 steps=  399 RMS= 0.97781E-03 Markov E=    -409.5671521     t=   785808.8
Qu     192577 E=     -401.4474180827 steps=  527 RMS= 0.82991E-03 Markov E=    -409.0932930     t=   785810.6
Qu     192578 E=     -383.6340356226 steps=  759 RMS= 0.96363E-03 Markov E=    -409.0932930     t=   785813.7
Qu     192579 E=     -406.2818223748 steps=  635 RMS= 0.98919E-03 Markov E=    -409.0932930     t=   785816.2
Qu     192580 E=   148607.9235087158 steps= 3959 RMS= 0.73325E-03 Markov E=    -406.2818224     t=   785837.2
Qu     192581 E=     -391.5393854011 steps=  936 RMS= 0.96971E-03 Markov E=    -406.2818224     t=   785841.2
Qu     192582 E=   149816.7403642563 steps= 3950 RMS= 0.87684E-03 Markov E=    -406.2818224     t=   785862.2
Qu     192583 E=     -406.2818480607 steps=  666 RMS= 0.94023E-03 Markov E=    -406.2818224     t=   785864.8
Qu     192584 E=     -406.2818178617 steps=  434 RMS= 0.83505E-03 Markov E=    -406.2818481     t=   785866.2
Qu     192585 E=     2977.9309411141 steps=  829 RMS= 0.74706E-03 Markov E=    -406.2818179     t=   785869.6
Qu     192586 E=     -406.2818162125 steps=  390 RMS= 0.91828E-03 Markov E=    -406.2818179     t=   785870.8
Qu     192587 E=     -395.2089898683 steps=  994 RMS= 0.87114E-03 Markov E=    -406.2818162     t=   785874.9
Qu     192588 E=     -406.3665321819 steps=  732 RMS= 0.99671E-03 Markov E=    -406.2818162     t=   785877.7
Qu     192589 E=     -406.2825395698 steps=  394 RMS= 0.87055E-03 Markov E=    -406.3665322     t=   785878.9
Qu     192590 E=     -403.9154420759 steps=  351 RMS= 0.97083E-03 Markov E=    -406.2825396     t=   785879.9
Qu     192591 E=     -405.4936673508 steps=  848 RMS= 0.97963E-03 Markov E=    -406.2825396     t=   785883.4
Qu     192592 E=     -406.2825377192 steps=  406 RMS= 0.88285E-03 Markov E=    -406.2825396     t=   785884.6
Qu     192593 E=     -406.2824831118 steps=  349 RMS= 0.98946E-03 Markov E=    -406.2825377     t=   785885.6
Qu     192594 E=     -398.5659304333 steps=  642 RMS= 0.80109E-03 Markov E=    -406.2824831     t=   785888.0
Qu     192595 E=     -406.2825476439 steps=  523 RMS= 0.69097E-03 Markov E=    -406.2824831     t=   785889.8
WARNING - Quench  192596  did not converge
Qu     192596 E=  1487968.9072980370 steps=10000 RMS=  3.1293     Markov E=    -406.2825476     t=   785944.7
Qu     192597 E=     -400.9597701056 steps=  543 RMS= 0.97652E-03 Markov E=    -406.2825476     t=   785946.6
Qu     192598 E=     -406.2825185168 steps=  328 RMS= 0.93137E-03 Markov E=    -406.2825476     t=   785947.5
Qu     192599 E=     -402.4890815803 steps=  303 RMS= 0.87014E-03 Markov E=    -406.2825185     t=   785948.3
Qu     192600 E=     -406.2788950692 steps=  734 RMS= 0.84322E-03 Markov E=    -406.2825185     t=   785951.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     192601 E=     -391.4610428075 steps=  554 RMS= 0.77469E-03 Markov E=    -406.2788951     t=   785953.2
Qu     192602 E=     -385.9821672962 steps=  763 RMS= 0.62252E-03 Markov E=    -406.2788951     t=   785956.1
Qu     192603 E=     -387.1067613228 steps=  604 RMS= 0.95566E-03 Markov E=    -406.2788951     t=   785958.4
Qu     192604 E=     -408.9436095096 steps=  474 RMS= 0.95968E-03 Markov E=    -406.2788951     t=   785959.9
Qu     192605 E=     -408.9551772088 steps=  518 RMS= 0.95081E-03 Markov E=    -408.9436095     t=   785961.7
Qu     192606 E=     -396.1113606920 steps=  581 RMS= 0.79180E-03 Markov E=    -408.9551772     t=   785963.9
Qu     192607 E=     -408.9442202989 steps=  681 RMS= 0.92480E-03 Markov E=    -408.9551772     t=   785966.5
Qu     192608 E=     -401.6310121449 steps=  466 RMS= 0.82944E-03 Markov E=    -408.9442203     t=   785968.0
Qu     192609 E=     -378.2125109124 steps=  791 RMS= 0.71087E-03 Markov E=    -408.9442203     t=   785971.1
Qu     192610 E=     -386.9621621435 steps=  856 RMS= 0.83847E-03 Markov E=    -408.9442203     t=   785974.7
Qu     192611 E=     -402.7069727950 steps=  478 RMS= 0.94623E-03 Markov E=    -408.9442203     t=   785976.3
Qu     192612 E=     -408.9952109347 steps=  766 RMS= 0.88814E-03 Markov E=    -408.9442203     t=   785979.4
Qu     192613 E=     -396.6104134775 steps=  625 RMS= 0.82645E-03 Markov E=    -408.9952109     t=   785981.8
Qu     192614 E=     -408.9436225313 steps=  360 RMS= 0.90934E-03 Markov E=    -408.9952109     t=   785982.8
Qu     192615 E=     -408.9436241140 steps=  487 RMS= 0.95241E-03 Markov E=    -408.9436225     t=   785984.4
Qu     192616 E=     -396.9517418679 steps=  410 RMS= 0.95794E-03 Markov E=    -408.9436241     t=   785985.7
Qu     192617 E=     -395.8338505268 steps=  878 RMS= 0.78892E-03 Markov E=    -408.9436241     t=   785989.4
Qu     192618 E=     -401.6936709764 steps=  501 RMS= 0.91904E-03 Markov E=    -408.9436241     t=   785991.1
Qu     192619 E=     -408.0425806557 steps=  644 RMS= 0.90912E-03 Markov E=    -408.9436241     t=   785993.6
Qu     192620 E=     -408.9436236224 steps=  459 RMS= 0.79461E-03 Markov E=    -408.9436241     t=   785995.1
Qu     192621 E=     -389.7505418728 steps= 1055 RMS= 0.98571E-03 Markov E=    -408.9436236     t=   785999.6
Qu     192622 E=     -406.4127979563 steps=  517 RMS= 0.79691E-03 Markov E=    -408.9436236     t=   786001.4
Qu     192623 E=     -402.8632051701 steps=  392 RMS= 0.98529E-03 Markov E=    -408.9436236     t=   786002.6
Qu     192624 E=     -408.9472365003 steps=  675 RMS= 0.92178E-03 Markov E=    -408.9436236     t=   786005.3
Qu     192625 E=     -385.7293119028 steps=  663 RMS= 0.77958E-03 Markov E=    -408.9472365     t=   786007.8
Qu     192626 E=     -408.9436146815 steps=  496 RMS= 0.96223E-03 Markov E=    -408.9472365     t=   786009.5
Qu     192627 E=     -409.0043664215 steps=  621 RMS= 0.98639E-03 Markov E=    -408.9436147     t=   786011.8
Qu     192628 E=     -394.3383394266 steps=  609 RMS= 0.99441E-03 Markov E=    -409.0043664     t=   786014.1
Qu     192629 E=     -399.1659279389 steps=  769 RMS= 0.79305E-03 Markov E=    -409.0043664     t=   786017.3
Qu     192630 E=     -408.9436249631 steps=  439 RMS= 0.63609E-03 Markov E=    -409.0043664     t=   786018.7
Qu     192631 E=     -406.4236325176 steps=  722 RMS= 0.95154E-03 Markov E=    -408.9436250     t=   786021.6
Qu     192632 E=     -402.7826071483 steps=  324 RMS= 0.96082E-03 Markov E=    -408.9436250     t=   786022.5
Qu     192633 E=     -408.9436140512 steps=  423 RMS= 0.99042E-03 Markov E=    -408.9436250     t=   786023.8
Qu     192634 E=     -402.5012773065 steps=  592 RMS= 0.77385E-03 Markov E=    -408.9436141     t=   786026.0
Qu     192635 E=     -394.6960596116 steps=  573 RMS= 0.83032E-03 Markov E=    -408.9436141     t=   786028.1
Qu     192636 E=     -405.2104400886 steps=  507 RMS= 0.87052E-03 Markov E=    -408.9436141     t=   786029.8
Qu     192637 E=     -399.9248360459 steps=  431 RMS= 0.96749E-03 Markov E=    -408.9436141     t=   786031.2
Qu     192638 E=     -392.8001805635 steps=  610 RMS= 0.86694E-03 Markov E=    -408.9436141     t=   786033.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192639  did not converge
Qu     192639 E=   969201.0669537425 steps= 7177 RMS= 0.30346E-01 Markov E=    -408.9436141     t=   786072.6
Qu     192640 E=     -406.4127860937 steps=  667 RMS= 0.95251E-03 Markov E=    -408.9436141     t=   786075.2
Qu     192641 E=     -397.6974904646 steps=  664 RMS= 0.79787E-03 Markov E=    -408.9436141     t=   786077.8
Qu     192642 E=     -408.9436089669 steps=  336 RMS= 0.78123E-03 Markov E=    -408.9436141     t=   786078.7
Qu     192643 E=     -403.2338222928 steps=  716 RMS= 0.92702E-03 Markov E=    -408.9436090     t=   786081.6
Qu     192644 E=     -406.2880120135 steps=  510 RMS= 0.98001E-03 Markov E=    -408.9436090     t=   786083.3
Qu     192645 E=     -408.9436066735 steps=  452 RMS= 0.91107E-03 Markov E=    -408.9436090     t=   786084.8
Qu     192646 E=     -408.9438907837 steps=  463 RMS= 0.93558E-03 Markov E=    -408.9436067     t=   786086.3
Qu     192647 E=     -392.4375879100 steps=  752 RMS= 0.85806E-03 Markov E=    -408.9438908     t=   786089.4
Qu     192648 E=     -408.9435964684 steps=  313 RMS= 0.99534E-03 Markov E=    -408.9438908     t=   786090.2
Qu     192649 E=     -389.2916705217 steps=  596 RMS= 0.95838E-03 Markov E=    -408.9435965     t=   786092.5
Qu     192650 E=     -408.9436182527 steps=  583 RMS= 0.90638E-03 Markov E=    -408.9435965     t=   786094.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     192651 E=     2983.3423687295 steps=  669 RMS= 0.98844E-03 Markov E=    -408.9436183     t=   786097.2
Qu     192652 E=     -387.9413642156 steps=  538 RMS= 0.96935E-03 Markov E=    -408.9436183     t=   786099.1
Qu     192653 E=     -408.5856670959 steps=  346 RMS= 0.95400E-03 Markov E=    -408.9436183     t=   786100.1
Qu     192654 E=     -405.1608587347 steps=  476 RMS= 0.75044E-03 Markov E=    -408.5856671     t=   786101.7
Qu     192655 E=     -383.1816020835 steps=  742 RMS= 0.97239E-03 Markov E=    -408.5856671     t=   786104.7
Qu     192656 E=     -400.3297346792 steps=  363 RMS= 0.90426E-03 Markov E=    -408.5856671     t=   786105.8
Qu     192657 E=     -405.1608523663 steps=  429 RMS= 0.99333E-03 Markov E=    -408.5856671     t=   786107.1
Qu     192658 E=     -409.0932986951 steps=  337 RMS= 0.88950E-03 Markov E=    -408.5856671     t=   786108.1
Qu     192659 E=     -392.3809487488 steps=  682 RMS= 0.92482E-03 Markov E=    -409.0932987     t=   786110.7
WARNING - Quench  192660  did not converge
Qu     192660 E=   401932.5048210890 steps=10000 RMS=  1.0949     Markov E=    -409.0932987     t=   786163.7
Qu     192661 E=     -398.6165281666 steps=  874 RMS= 0.96324E-03 Markov E=    -409.0932987     t=   786167.3
Qu     192662 E=     -384.4351532951 steps=  816 RMS= 0.91944E-03 Markov E=    -409.0932987     t=   786170.7
Qu     192663 E=     -406.2818425158 steps=  612 RMS= 0.89361E-03 Markov E=    -409.0932987     t=   786173.0
Qu     192664 E=     -400.0472468081 steps=  372 RMS= 0.97841E-03 Markov E=    -409.0932987     t=   786174.0
Qu     192665 E=     -406.2820275913 steps=  849 RMS= 0.96321E-03 Markov E=    -409.0932987     t=   786177.6
Qu     192666 E=     -399.0839254765 steps=  383 RMS= 0.95847E-03 Markov E=    -409.0932987     t=   786178.7
Qu     192667 E=     -406.2875531824 steps=  880 RMS= 0.98410E-03 Markov E=    -409.0932987     t=   786182.3
Qu     192668 E=     -388.2098353340 steps=  587 RMS= 0.96394E-03 Markov E=    -409.0932987     t=   786184.5
Qu     192669 E=     -405.5329754610 steps=  736 RMS= 0.98257E-03 Markov E=    -409.0932987     t=   786187.5
Qu     192670 E=     -405.4527101986 steps=  466 RMS= 0.92560E-03 Markov E=    -405.5329755     t=   786189.0
Qu     192671 E=     -378.0577990329 steps=  864 RMS= 0.81941E-03 Markov E=    -405.4527102     t=   786192.5
Qu     192672 E=     -376.3198068994 steps=  683 RMS= 0.99449E-03 Markov E=    -405.4527102     t=   786195.0
Qu     192673 E=     -400.0087256908 steps=  635 RMS= 0.93693E-03 Markov E=    -405.4527102     t=   786197.4
WARNING - Quench  192674  did not converge
Qu     192674 E=  1025891.8728276290 steps=10000 RMS=  1.0101     Markov E=    -405.4527102     t=   786251.0
Qu     192675 E=     -402.3033836632 steps=  405 RMS= 0.61180E-03 Markov E=    -405.4527102     t=   786252.2
Qu     192676 E=     -401.4728927523 steps=  514 RMS= 0.86839E-03 Markov E=    -405.4527102     t=   786254.0
Qu     192677 E=     -403.6038836357 steps=  304 RMS= 0.98249E-03 Markov E=    -405.4527102     t=   786254.8
Qu     192678 E=     -392.9435071789 steps=  480 RMS= 0.94971E-03 Markov E=    -405.4527102     t=   786256.4
Qu     192679 E=     -402.3033730153 steps=  407 RMS= 0.85139E-03 Markov E=    -405.4527102     t=   786257.6
Qu     192680 E=     -385.2662373265 steps=  605 RMS= 0.92143E-03 Markov E=    -402.3033730     t=   786259.8
Qu     192681 E=     -388.3600489912 steps= 1037 RMS= 0.86424E-03 Markov E=    -402.3033730     t=   786264.4
Qu     192682 E=     -399.1735941762 steps=  782 RMS= 0.67991E-03 Markov E=    -402.3033730     t=   786267.6
Qu     192683 E=     -387.8250488106 steps=  680 RMS= 0.89078E-03 Markov E=    -402.3033730     t=   786270.2
WARNING - Quench  192684  did not converge
Qu     192684 E= 54475535.4050544600 steps=10000 RMS=  17.222     Markov E=    -402.3033730     t=   786330.1
Qu     192685 E=     -380.0249824985 steps=  994 RMS= 0.71736E-03 Markov E=    -402.3033730     t=   786334.0
Qu     192686 E=     -402.4347756107 steps=  466 RMS= 0.87091E-03 Markov E=    -402.3033730     t=   786335.5
Qu     192687 E=     -401.1135256066 steps=  835 RMS= 0.53817E-03 Markov E=    -402.4347756     t=   786339.0
Qu     192688 E=     -401.1135226986 steps=  515 RMS= 0.89026E-03 Markov E=    -401.1135256     t=   786340.8
Qu     192689 E=     -408.7988313074 steps=  762 RMS= 0.94931E-03 Markov E=    -401.1135227     t=   786343.9
Qu     192690 E=     -400.2806250936 steps=  962 RMS= 0.98799E-03 Markov E=    -408.7988313     t=   786348.0
Qu     192691 E=     -408.7260087672 steps=  296 RMS= 0.98663E-03 Markov E=    -408.7988313     t=   786348.8
Qu     192692 E=     6812.2105872273 steps=  922 RMS= 0.83188E-03 Markov E=    -408.7260088     t=   786352.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     192693 E=     -401.1135283462 steps= 1393 RMS= 0.60392E-03 Markov E=    -408.7260088     t=   786359.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192694  did not converge
Qu     192694 E=     -401.5074894024 steps=  994 RMS= 0.87380E-02 Markov E=    -408.7260088     t=   786363.6
Qu     192695 E=     -391.6244739313 steps=  470 RMS= 0.94996E-03 Markov E=    -408.7260088     t=   786365.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192696  did not converge
Qu     192696 E=     -397.9332198126 steps=  988 RMS= 0.48537E-02 Markov E=    -408.7260088     t=   786369.6
Qu     192697 E=     -392.3804852220 steps=  552 RMS= 0.95935E-03 Markov E=    -408.7260088     t=   786371.6
Qu     192698 E=     -405.5330213613 steps=  305 RMS= 0.79812E-03 Markov E=    -408.7260088     t=   786372.4
Qu     192699 E=     -405.5330481111 steps=  763 RMS= 0.92652E-03 Markov E=    -408.7260088     t=   786375.6
Qu     192700 E=     -405.5330317941 steps=  466 RMS= 0.92363E-03 Markov E=    -408.7260088     t=   786377.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     192701 E=     -401.2450593235 steps=  671 RMS= 0.87014E-03 Markov E=    -408.7260088     t=   786379.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192702  did not converge
Qu     192702 E=   389266.8495507910 steps= 9983 RMS= 0.58715E-02 Markov E=    -408.7260088     t=   786433.5
Qu     192703 E=     -401.1118083819 steps=  943 RMS= 0.88822E-03 Markov E=    -408.7260088     t=   786437.6
Qu     192704 E=     -396.7311840602 steps=  405 RMS= 0.72574E-03 Markov E=    -408.7260088     t=   786438.8
Qu     192705 E=     -384.4043491363 steps=  949 RMS= 0.83737E-03 Markov E=    -408.7260088     t=   786442.8
Qu     192706 E=     -408.7260185679 steps=  497 RMS= 0.89450E-03 Markov E=    -408.7260088     t=   786444.5
Qu     192707 E=     -401.2448019305 steps=  446 RMS= 0.93218E-03 Markov E=    -408.7260186     t=   786445.9
Qu     192708 E=     -405.4527603379 steps=  372 RMS= 0.81490E-03 Markov E=    -408.7260186     t=   786447.0
Qu     192709 E=     -407.1582623951 steps=  413 RMS= 0.97995E-03 Markov E=    -408.7260186     t=   786448.3
Qu     192710 E=     -405.3801808855 steps=  933 RMS= 0.81178E-03 Markov E=    -408.7260186     t=   786452.2
Qu     192711 E=     -405.5330758944 steps=  642 RMS= 0.72046E-03 Markov E=    -408.7260186     t=   786454.7
Qu     192712 E=     -393.9773629600 steps=  526 RMS= 0.88708E-03 Markov E=    -408.7260186     t=   786456.5
Qu     192713 E=     -408.7259868140 steps=  363 RMS= 0.99571E-03 Markov E=    -408.7260186     t=   786457.5
Qu     192714 E=     -399.3372753389 steps=  428 RMS= 0.99619E-03 Markov E=    -408.7259868     t=   786458.9
Qu     192715 E=     -405.5331995307 steps=  673 RMS= 0.88174E-03 Markov E=    -408.7259868     t=   786461.6
Qu     192716 E=     -399.0649470168 steps=  636 RMS= 0.95878E-03 Markov E=    -408.7259868     t=   786464.0
Qu     192717 E=     -405.5330548417 steps=  370 RMS= 0.83767E-03 Markov E=    -408.7259868     t=   786465.1
Qu     192718 E=     -387.1102244414 steps=  709 RMS= 0.97109E-03 Markov E=    -408.7259868     t=   786467.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192719  did not converge
Qu     192719 E=   407367.8745754495 steps= 6285 RMS= 0.47186E-02 Markov E=    -408.7259868     t=   786502.1
Qu     192720 E=     -396.9764709847 steps=  554 RMS= 0.99332E-03 Markov E=    -408.7259868     t=   786504.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192721  did not converge
Qu     192721 E=   558714.3158306573 steps= 6837 RMS= 0.47617E-02 Markov E=    -408.7259868     t=   786542.0
Qu     192722 E=     -392.1108697359 steps=  546 RMS= 0.83535E-03 Markov E=    -408.7259868     t=   786543.9
Qu     192723 E=     -385.6548650212 steps=  734 RMS= 0.96004E-03 Markov E=    -408.7259868     t=   786546.8
Qu     192724 E=     -405.5330606355 steps=  573 RMS= 0.99225E-03 Markov E=    -408.7259868     t=   786548.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192725  did not converge
Qu     192725 E=   558262.3616136034 steps= 7696 RMS= 0.16547E-01 Markov E=    -408.7259868     t=   786591.3
Qu     192726 E=     -405.5329320305 steps=  331 RMS= 0.91013E-03 Markov E=    -408.7259868     t=   786592.3
Qu     192727 E=     -402.4347905175 steps=  398 RMS= 0.85458E-03 Markov E=    -405.5329320     t=   786593.4
Qu     192728 E=     -405.5330805898 steps=  871 RMS= 0.68374E-03 Markov E=    -405.5329320     t=   786597.1
Qu     192729 E=     -402.7751422003 steps=  417 RMS= 0.90070E-03 Markov E=    -405.5330806     t=   786598.4
Qu     192730 E=     -405.5330720459 steps=  638 RMS= 0.86896E-03 Markov E=    -405.5330806     t=   786600.9
Qu     192731 E=     -401.9701987276 steps=  839 RMS= 0.61666E-03 Markov E=    -405.5330720     t=   786604.3
Qu     192732 E=     -401.5078443662 steps=  734 RMS= 0.81351E-03 Markov E=    -405.5330720     t=   786607.3
Qu     192733 E=     -401.1135156577 steps=  614 RMS= 0.89609E-03 Markov E=    -405.5330720     t=   786609.6
Qu     192734 E=     -405.5330621224 steps=  830 RMS= 0.88021E-03 Markov E=    -405.5330720     t=   786613.1
Qu     192735 E=     -396.1663238699 steps=  734 RMS= 0.82623E-03 Markov E=    -405.5330621     t=   786616.0
WARNING - Quench  192736  did not converge
Qu     192736 E=  1069139.7061307060 steps=10000 RMS=  1.1033     Markov E=    -405.5330621     t=   786671.4
Qu     192737 E=     -395.5593060487 steps=  505 RMS= 0.86033E-03 Markov E=    -405.5330621     t=   786673.1
Qu     192738 E=     -405.5330661140 steps=  571 RMS= 0.79594E-03 Markov E=    -405.5330621     t=   786675.2
Qu     192739 E=     -394.8297742718 steps=  773 RMS= 0.98495E-03 Markov E=    -405.5330661     t=   786678.4
Qu     192740 E=     -405.5330716566 steps=  500 RMS= 0.87622E-03 Markov E=    -405.5330661     t=   786680.1
Qu     192741 E=     -397.1640061462 steps=  712 RMS= 0.91662E-03 Markov E=    -405.5330717     t=   786682.9
Qu     192742 E=     -401.1135235630 steps=  827 RMS= 0.88958E-03 Markov E=    -405.5330717     t=   786686.4
Qu     192743 E=     -408.7294105815 steps=  653 RMS= 0.93047E-03 Markov E=    -405.5330717     t=   786688.9
Qu     192744 E=     -393.2351279550 steps=  542 RMS= 0.85699E-03 Markov E=    -408.7294106     t=   786690.8
Qu     192745 E=     -405.5330540040 steps=  391 RMS= 0.96669E-03 Markov E=    -408.7294106     t=   786691.9
Qu     192746 E=     -405.5330746368 steps=  543 RMS= 0.95510E-03 Markov E=    -408.7294106     t=   786693.9
Qu     192747 E=     -405.5330743878 steps=  514 RMS= 0.62668E-03 Markov E=    -408.7294106     t=   786695.7
Qu     192748 E=     -401.1135259283 steps= 1093 RMS= 0.81559E-03 Markov E=    -408.7294106     t=   786700.5
Qu     192749 E=     -408.7260236194 steps=  304 RMS= 0.77598E-03 Markov E=    -408.7294106     t=   786701.3
Qu     192750 E=     -398.4192778008 steps=  904 RMS= 0.83534E-03 Markov E=    -408.7260236     t=   786705.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     192751 E=     -401.1159401497 steps=  674 RMS= 0.92687E-03 Markov E=    -408.7260236     t=   786707.8
Qu     192752 E=     -408.7260193389 steps=  362 RMS= 0.99977E-03 Markov E=    -408.7260236     t=   786708.8
Qu     192753 E=     -389.4959863052 steps=  814 RMS= 0.59791E-03 Markov E=    -408.7260193     t=   786712.2
Qu     192754 E=     -399.8760301439 steps=  621 RMS= 0.89964E-03 Markov E=    -408.7260193     t=   786714.5
Qu     192755 E=     -390.8551058915 steps=  483 RMS= 0.98909E-03 Markov E=    -408.7260193     t=   786716.1
Qu     192756 E=     2084.6518894391 steps=  515 RMS= 0.97514E-03 Markov E=    -408.7260193     t=   786717.9
Qu     192757 E=     -387.8450749793 steps=  526 RMS= 0.95219E-03 Markov E=    -408.7260193     t=   786719.7
Qu     192758 E=     -398.1063546130 steps=  405 RMS= 0.62456E-03 Markov E=    -408.7260193     t=   786720.9
Qu     192759 E=     -388.0670107184 steps=  563 RMS= 0.86140E-03 Markov E=    -408.7260193     t=   786722.9
Qu     192760 E=     -388.9643172133 steps=  438 RMS= 0.92352E-03 Markov E=    -408.7260193     t=   786724.3
WARNING - Quench  192761  did not converge
Qu     192761 E=  1011009.8048584180 steps=10000 RMS= 0.22990E-01 Markov E=    -408.7260193     t=   786779.0
Qu     192762 E=     -409.0932965606 steps=  402 RMS= 0.90423E-03 Markov E=    -408.7260193     t=   786780.3
Qu     192763 E=     -409.2689663176 steps=  353 RMS= 0.95730E-03 Markov E=    -409.0932966     t=   786781.2
Qu     192764 E=     -398.7715285317 steps=  417 RMS= 0.97201E-03 Markov E=    -409.2689663     t=   786782.5
Qu     192765 E=     -410.6259746517 steps=  305 RMS= 0.99284E-03 Markov E=    -409.2689663     t=   786783.3
Qu     192766 E=     -398.4066096524 steps=  431 RMS= 0.89277E-03 Markov E=    -410.6259747     t=   786784.7
Qu     192767 E=     -402.2276995418 steps=  445 RMS= 0.99424E-03 Markov E=    -410.6259747     t=   786786.1
Qu     192768 E=     -402.8404333686 steps=  534 RMS= 0.71473E-03 Markov E=    -410.6259747     t=   786788.0
Qu     192769 E=     -404.7191336994 steps=  575 RMS= 0.70481E-03 Markov E=    -410.6259747     t=   786790.1
Qu     192770 E=     -408.4205231642 steps=  780 RMS= 0.88026E-03 Markov E=    -410.6259747     t=   786793.3
Qu     192771 E=     -408.4201382847 steps=  368 RMS= 0.92188E-03 Markov E=    -408.4205232     t=   786794.4
Qu     192772 E=     -408.4200955363 steps=  431 RMS= 0.99559E-03 Markov E=    -408.4201383     t=   786795.8
WARNING - Quench  192773  did not converge
Qu     192773 E=   971901.0369523969 steps=10000 RMS=  1.1132     Markov E=    -408.4200955     t=   786850.7
Qu     192774 E=     -389.3257796601 steps=  514 RMS= 0.98404E-03 Markov E=    -408.4200955     t=   786852.5
Qu     192775 E=     -405.3225974788 steps=  711 RMS= 0.95437E-03 Markov E=    -408.4200955     t=   786855.3
Qu     192776 E=     -405.3225796923 steps=  429 RMS= 0.98109E-03 Markov E=    -408.4200955     t=   786856.6
Qu     192777 E=     -405.3226097679 steps=  470 RMS= 0.98824E-03 Markov E=    -408.4200955     t=   786858.1
Qu     192778 E=     -408.7923898896 steps=  679 RMS= 0.96848E-03 Markov E=    -408.4200955     t=   786860.8
Qu     192779 E=     -394.4475168914 steps= 1023 RMS= 0.80358E-03 Markov E=    -408.7923899     t=   786865.2
Qu     192780 E=     -404.6535144374 steps=  487 RMS= 0.96555E-03 Markov E=    -408.7923899     t=   786866.8
Qu     192781 E=     -405.8492398163 steps=  352 RMS= 0.98123E-03 Markov E=    -408.7923899     t=   786867.8
Qu     192782 E=     -408.2050462446 steps=  513 RMS= 0.78707E-03 Markov E=    -408.7923899     t=   786869.6
Qu     192783 E=     -408.4201403563 steps=  317 RMS= 0.99204E-03 Markov E=    -408.7923899     t=   786870.5
Qu     192784 E=     -408.4201355713 steps=  319 RMS= 0.96831E-03 Markov E=    -408.4201404     t=   786871.4
Qu     192785 E=     -383.6021148312 steps=  855 RMS= 0.90269E-03 Markov E=    -408.4201356     t=   786874.9
Qu     192786 E=     -400.4495214372 steps=  669 RMS= 0.97151E-03 Markov E=    -408.4201356     t=   786877.5
Qu     192787 E=     -405.3226146347 steps=  693 RMS= 0.92827E-03 Markov E=    -408.4201356     t=   786880.3
WARNING - Quench  192788  did not converge
Qu     192788 E=   969205.2804997384 steps=10000 RMS= 0.63949     Markov E=    -408.4201356     t=   786934.2
Qu     192789 E=     -398.3512446318 steps=  493 RMS= 0.98481E-03 Markov E=    -408.4201356     t=   786935.9
Qu     192790 E=     -396.7962797356 steps=  583 RMS= 0.97631E-03 Markov E=    -408.4201356     t=   786938.0
Qu     192791 E=     -401.3165857821 steps=  562 RMS= 0.77016E-03 Markov E=    -408.4201356     t=   786940.0
Qu     192792 E=     -407.3121768785 steps=  471 RMS= 0.80010E-03 Markov E=    -408.4201356     t=   786941.6
Qu     192793 E=     -400.2467912159 steps=  775 RMS= 0.91324E-03 Markov E=    -407.3121769     t=   786944.7
Qu     192794 E=     -405.1512895355 steps=  516 RMS= 0.97937E-03 Markov E=    -407.3121769     t=   786946.5
Qu     192795 E=     -397.6373628509 steps=  471 RMS= 0.90214E-03 Markov E=    -405.1512895     t=   786948.0
Qu     192796 E=     -405.1512805512 steps=  562 RMS= 0.91906E-03 Markov E=    -405.1512895     t=   786950.1
Qu     192797 E=     -388.0138795278 steps=  677 RMS= 0.84782E-03 Markov E=    -405.1512806     t=   786952.8
Qu     192798 E=     -400.3178601146 steps=  552 RMS= 0.99496E-03 Markov E=    -405.1512806     t=   786954.7
Qu     192799 E=     -405.1512676928 steps=  434 RMS= 0.98598E-03 Markov E=    -405.1512806     t=   786956.1
Qu     192800 E=     -376.1187561293 steps=  654 RMS= 0.48994E-03 Markov E=    -405.1512677     t=   786958.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     192801 E=     -405.1512864844 steps=  437 RMS= 0.89336E-03 Markov E=    -405.1512677     t=   786959.9
Qu     192802 E=     -400.9574204294 steps=  464 RMS= 0.95626E-03 Markov E=    -405.1512865     t=   786961.5
Qu     192803 E=     -400.9776790960 steps=  503 RMS= 0.88765E-03 Markov E=    -400.9574204     t=   786963.2
Qu     192804 E=     -407.3083637068 steps=  662 RMS= 0.91217E-03 Markov E=    -400.9776791     t=   786965.8
Qu     192805 E=     -386.5954264553 steps=  461 RMS= 0.92902E-03 Markov E=    -407.3083637     t=   786967.2
Qu     192806 E=     -407.3084019367 steps=  372 RMS= 0.89981E-03 Markov E=    -407.3083637     t=   786968.3
Qu     192807 E=     -407.0137876552 steps=  308 RMS= 0.96952E-03 Markov E=    -407.3084019     t=   786969.1
Qu     192808 E=     -404.3821899629 steps=  660 RMS= 0.70259E-03 Markov E=    -407.0137877     t=   786971.7
Qu     192809 E=     -378.2364263325 steps= 1111 RMS= 0.99316E-03 Markov E=    -407.0137877     t=   786976.5
Qu     192810 E=     -404.3821680799 steps=  389 RMS= 0.95734E-03 Markov E=    -407.0137877     t=   786977.7
Qu     192811 E=     -407.0138192480 steps=  391 RMS= 0.93675E-03 Markov E=    -407.0137877     t=   786978.8
Qu     192812 E=     -390.6156147852 steps=  531 RMS= 0.99312E-03 Markov E=    -407.0138192     t=   786980.7
Qu     192813 E=     -389.5599670174 steps=  790 RMS= 0.84276E-03 Markov E=    -407.0138192     t=   786983.9
Qu     192814 E=     -397.9492455572 steps=  970 RMS= 0.96789E-03 Markov E=    -407.0138192     t=   786988.2
Qu     192815 E=     -400.9571509242 steps=  816 RMS= 0.98530E-03 Markov E=    -407.0138192     t=   786991.6
Qu     192816 E=     -407.0137981817 steps=  345 RMS= 0.87156E-03 Markov E=    -407.0138192     t=   786992.6
Qu     192817 E=     -404.3826975048 steps=  770 RMS= 0.99714E-03 Markov E=    -407.0137982     t=   786995.8
Qu     192818 E=     -399.9099726061 steps=  622 RMS= 0.94165E-03 Markov E=    -404.3826975     t=   786998.2
Qu     192819 E=     -396.3572071885 steps=  733 RMS= 0.98643E-03 Markov E=    -404.3826975     t=   787001.0
Qu     192820 E=     -404.3821798527 steps=  735 RMS= 0.86586E-03 Markov E=    -404.3826975     t=   787004.0
Qu     192821 E=     -404.3876985923 steps=  793 RMS= 0.53568E-03 Markov E=    -404.3821799     t=   787007.3
Qu     192822 E=     -400.6171953207 steps=  409 RMS= 0.94507E-03 Markov E=    -404.3876986     t=   787008.5
Qu     192823 E=     -404.3821738074 steps=  612 RMS= 0.96355E-03 Markov E=    -404.3876986     t=   787010.8
Qu     192824 E=     -407.0138055166 steps=  396 RMS= 0.85581E-03 Markov E=    -404.3821738     t=   787012.0
Qu     192825 E=     -400.3182487493 steps=  881 RMS= 0.37597E-03 Markov E=    -407.0138055     t=   787015.7
Qu     192826 E=     -404.9070061736 steps=  864 RMS= 0.68376E-03 Markov E=    -407.0138055     t=   787019.3
Qu     192827 E=     -401.0243379526 steps=  422 RMS= 0.66342E-03 Markov E=    -407.0138055     t=   787020.6
Qu     192828 E=     -393.9370314787 steps=  497 RMS= 0.85675E-03 Markov E=    -407.0138055     t=   787022.3
WARNING - Quench  192829  did not converge
Qu     192829 E=  1697931.0434466760 steps=10000 RMS= 0.55015     Markov E=    -407.0138055     t=   787075.5
Qu     192830 E=     -406.6882806570 steps=  570 RMS= 0.98792E-03 Markov E=    -407.0138055     t=   787077.6
Qu     192831 E=     -407.0138014173 steps=  385 RMS= 0.92421E-03 Markov E=    -407.0138055     t=   787078.8
Qu     192832 E=     -407.0137892521 steps=  270 RMS= 0.78891E-03 Markov E=    -407.0138014     t=   787079.4
Qu     192833 E=     -396.7094794715 steps=  829 RMS= 0.87239E-03 Markov E=    -407.0137893     t=   787082.9
Qu     192834 E=     -396.5013447688 steps=  549 RMS= 0.93980E-03 Markov E=    -407.0137893     t=   787084.9
Qu     192835 E=     -407.0138117777 steps=  502 RMS= 0.97620E-03 Markov E=    -407.0137893     t=   787086.6
Qu     192836 E=     -407.3088292100 steps=  402 RMS= 0.91021E-03 Markov E=    -407.0138118     t=   787087.8
Qu     192837 E=     -396.5013159712 steps=  794 RMS= 0.85428E-03 Markov E=    -407.3088292     t=   787091.1
Qu     192838 E=     -392.8683592097 steps=  552 RMS= 0.97836E-03 Markov E=    -407.3088292     t=   787093.1
Qu     192839 E=     -400.3178742867 steps=  657 RMS= 0.94314E-03 Markov E=    -407.3088292     t=   787095.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192840  did not converge
Qu     192840 E=     2616.8905542266 steps=  120 RMS=  12610.     Markov E=    -407.3088292     t=   787096.7
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     192841 E=     -390.0021041092 steps=  504 RMS= 0.80078E-03 Markov E=    -407.3088292     t=   787098.4
Qu     192842 E=     -404.0277381152 steps=  385 RMS= 0.82162E-03 Markov E=    -407.3088292     t=   787099.6
Qu     192843 E=     -407.3084304361 steps=  631 RMS= 0.92196E-03 Markov E=    -407.3088292     t=   787102.1
Qu     192844 E=     -404.4052214487 steps=  621 RMS= 0.97763E-03 Markov E=    -407.3084304     t=   787104.5
Qu     192845 E=     -396.1984937288 steps= 1162 RMS= 0.59124E-03 Markov E=    -407.3084304     t=   787109.7
Qu     192846 E=     -399.1414233103 steps=  709 RMS= 0.79943E-03 Markov E=    -407.3084304     t=   787112.6
Qu     192847 E=     -404.3836639053 steps=  678 RMS= 0.99872E-03 Markov E=    -407.3084304     t=   787115.2
Qu     192848 E=     -404.3821918250 steps=  540 RMS= 0.91140E-03 Markov E=    -404.3836639     t=   787117.2
Qu     192849 E=     -404.3821515275 steps=  498 RMS= 0.85972E-03 Markov E=    -404.3821918     t=   787118.9
Qu     192850 E=     -396.0101732073 steps=  520 RMS= 0.93357E-03 Markov E=    -404.3821515     t=   787120.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     192851 E=     -399.9100080750 steps=  505 RMS= 0.82498E-03 Markov E=    -404.3821515     t=   787122.4
Qu     192852 E=     -407.3084038377 steps=  368 RMS= 0.94177E-03 Markov E=    -404.3821515     t=   787123.5
Qu     192853 E=     -400.9556157593 steps=  498 RMS= 0.92681E-03 Markov E=    -407.3084038     t=   787125.1
Qu     192854 E=     -399.3614734666 steps=  908 RMS= 0.88974E-03 Markov E=    -407.3084038     t=   787129.0
Qu     192855 E=     -407.3083918949 steps=  347 RMS= 0.99635E-03 Markov E=    -407.3084038     t=   787129.9
Qu     192856 E=     -407.3083926129 steps=  346 RMS= 0.87961E-03 Markov E=    -407.3083919     t=   787130.9
Qu     192857 E=     -400.3178895088 steps=  571 RMS= 0.87705E-03 Markov E=    -407.3083926     t=   787133.0
Qu     192858 E=     -400.5281166793 steps=  655 RMS= 0.70008E-03 Markov E=    -407.3083926     t=   787135.4
Qu     192859 E=     -405.1513028514 steps=  393 RMS= 0.80518E-03 Markov E=    -407.3083926     t=   787136.6
Qu     192860 E=     -404.3821685516 steps=  527 RMS= 0.97667E-03 Markov E=    -407.3083926     t=   787138.4
WARNING - Quench  192861  did not converge
Qu     192861 E=   971342.3793870391 steps=10000 RMS=  1.5467     Markov E=    -407.3083926     t=   787193.2
Qu     192862 E=     -404.9417885758 steps=  527 RMS= 0.96297E-03 Markov E=    -407.3083926     t=   787195.0
Qu     192863 E=     -401.9075145086 steps=  363 RMS= 0.86850E-03 Markov E=    -404.9417886     t=   787196.1
Qu     192864 E=     -404.9417762566 steps=  286 RMS= 0.94545E-03 Markov E=    -404.9417886     t=   787196.8
Qu     192865 E=     -404.9417650755 steps=  324 RMS= 0.97837E-03 Markov E=    -404.9417763     t=   787197.7
Qu     192866 E=     -404.3821805297 steps=  611 RMS= 0.99242E-03 Markov E=    -404.9417651     t=   787200.1
Qu     192867 E=     -401.9075236505 steps=  428 RMS= 0.97233E-03 Markov E=    -404.9417651     t=   787201.4
Qu     192868 E=     -394.0722763899 steps=  778 RMS= 0.81797E-03 Markov E=    -404.9417651     t=   787204.6
Qu     192869 E=     -398.6612133364 steps=  736 RMS= 0.54243E-03 Markov E=    -404.9417651     t=   787207.5
Qu     192870 E=     -396.7838533747 steps=  477 RMS= 0.99972E-03 Markov E=    -404.9417651     t=   787209.1
Qu     192871 E=     -380.6265826748 steps=  773 RMS= 0.93406E-03 Markov E=    -404.9417651     t=   787212.4
Qu     192872 E=     -394.4097044702 steps=  725 RMS= 0.84580E-03 Markov E=    -404.9417651     t=   787215.3
Qu     192873 E=     -398.3806185849 steps=  590 RMS= 0.88898E-03 Markov E=    -404.9417651     t=   787217.5
Qu     192874 E=     -404.9417785051 steps=  570 RMS= 0.96209E-03 Markov E=    -404.9417651     t=   787219.6
Qu     192875 E=     -390.3667700521 steps=  562 RMS= 0.92343E-03 Markov E=    -404.9417785     t=   787221.7
Qu     192876 E=     -401.6929247931 steps=  401 RMS= 0.89660E-03 Markov E=    -404.9417785     t=   787222.9
Qu     192877 E=     -398.5871680793 steps=  418 RMS= 0.77288E-03 Markov E=    -401.6929248     t=   787224.2
Qu     192878 E=     -398.7114011183 steps=  668 RMS= 0.78994E-03 Markov E=    -398.5871681     t=   787226.8
Qu     192879 E=     -398.5901315356 steps=  470 RMS= 0.98128E-03 Markov E=    -398.7114011     t=   787228.3
Qu     192880 E=     -400.6906151601 steps=  438 RMS= 0.89738E-03 Markov E=    -398.5901315     t=   787229.7
Qu     192881 E=     -399.6796335161 steps=  454 RMS= 0.99172E-03 Markov E=    -400.6906152     t=   787231.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192882  did not converge
Qu     192882 E=   418581.8112030776 steps= 7244 RMS= 0.53564E-02 Markov E=    -399.6796335     t=   787270.5
Qu     192883 E=     -400.0251394106 steps=  387 RMS= 0.67116E-03 Markov E=    -399.6796335     t=   787271.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192884  did not converge
Qu     192884 E=   418575.3073922034 steps= 6749 RMS= 0.11491E-01 Markov E=    -400.0251394     t=   787308.4
Qu     192885 E=     -399.6795628152 steps=  486 RMS= 0.93713E-03 Markov E=    -400.0251394     t=   787310.1
Qu     192886 E=     -399.6796028841 steps=  695 RMS= 0.99779E-03 Markov E=    -399.6795628     t=   787312.9
Qu     192887 E=     -400.0251316789 steps=  463 RMS= 0.87425E-03 Markov E=    -399.6796029     t=   787314.4
Qu     192888 E=     -387.7529757518 steps=  872 RMS= 0.66745E-03 Markov E=    -400.0251317     t=   787318.2
Qu     192889 E=     -398.4538992468 steps=  743 RMS= 0.64857E-03 Markov E=    -400.0251317     t=   787321.1
Qu     192890 E=     -396.5872224560 steps=  594 RMS= 0.88967E-03 Markov E=    -400.0251317     t=   787323.3
Qu     192891 E=     -400.0352857407 steps=  647 RMS= 0.99224E-03 Markov E=    -400.0251317     t=   787325.8
Qu     192892 E=     -400.0250936476 steps=  348 RMS= 0.81303E-03 Markov E=    -400.0352857     t=   787326.8
Qu     192893 E=     -400.0251474585 steps=  465 RMS= 0.98474E-03 Markov E=    -400.0250936     t=   787328.3
Qu     192894 E=     -396.5872154733 steps=  458 RMS= 0.79310E-03 Markov E=    -400.0251475     t=   787329.8
Qu     192895 E=     -384.4175725540 steps=  873 RMS= 0.70226E-03 Markov E=    -400.0251475     t=   787333.6
Qu     192896 E=     -399.6796506329 steps=  348 RMS= 0.76618E-03 Markov E=    -400.0251475     t=   787334.6
Qu     192897 E=     -399.6796475230 steps=  428 RMS= 0.86361E-03 Markov E=    -399.6796506     t=   787336.0
Qu     192898 E=     -404.3733542422 steps=  435 RMS= 0.86575E-03 Markov E=    -399.6796475     t=   787337.4
Qu     192899 E=     -395.6098072805 steps=  484 RMS= 0.84741E-03 Markov E=    -404.3733542     t=   787339.0
Qu     192900 E=     -398.2239337736 steps=  470 RMS= 0.78928E-03 Markov E=    -404.3733542     t=   787340.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192901  did not converge
Qu     192901 E=   418575.1337813198 steps= 6571 RMS= 0.72173E-02 Markov E=    -404.3733542     t=   787377.2
Qu     192902 E=     -398.4285371144 steps=  710 RMS= 0.94541E-03 Markov E=    -404.3733542     t=   787380.2
Qu     192903 E=     -385.7450918981 steps=  678 RMS= 0.95645E-03 Markov E=    -404.3733542     t=   787382.9
Qu     192904 E=     -393.8524082152 steps=  401 RMS= 0.87467E-03 Markov E=    -404.3733542     t=   787384.1
Qu     192905 E=     -397.7134735698 steps=  707 RMS= 0.83525E-03 Markov E=    -404.3733542     t=   787386.9
Qu     192906 E=     -393.2372542019 steps=  812 RMS= 0.97914E-03 Markov E=    -404.3733542     t=   787390.3
Qu     192907 E=     -396.6539504584 steps=  693 RMS= 0.84837E-03 Markov E=    -404.3733542     t=   787393.0
Qu     192908 E=     -399.7084038779 steps=  452 RMS= 0.82321E-03 Markov E=    -404.3733542     t=   787394.5
Qu     192909 E=     -397.9542303253 steps=  888 RMS= 0.91809E-03 Markov E=    -404.3733542     t=   787398.3
WARNING - Quench  192910  did not converge
Qu     192910 E=   988829.4883170559 steps=10000 RMS= 0.61951E-01 Markov E=    -404.3733542     t=   787454.7
Qu     192911 E=     -398.3882064380 steps=  676 RMS= 0.89165E-03 Markov E=    -404.3733542     t=   787457.3
Qu     192912 E=     -404.1030066812 steps=  452 RMS= 0.87834E-03 Markov E=    -404.3733542     t=   787458.6
Qu     192913 E=     -394.1934824682 steps= 1024 RMS= 0.98999E-03 Markov E=    -404.1030067     t=   787462.4
Qu     192914 E=     -394.4862107971 steps=  452 RMS= 0.64127E-03 Markov E=    -404.1030067     t=   787463.6
Qu     192915 E=     -393.9554900825 steps=  499 RMS= 0.79673E-03 Markov E=    -404.1030067     t=   787465.2
Qu     192916 E=     -394.7342397623 steps=  606 RMS= 0.94077E-03 Markov E=    -404.1030067     t=   787467.1
Qu     192917 E=     -390.1739572910 steps=  736 RMS= 0.88866E-03 Markov E=    -404.1030067     t=   787469.7
Qu     192918 E=     -396.9265241417 steps=  560 RMS= 0.77754E-03 Markov E=    -404.1030067     t=   787471.4
Qu     192919 E=     -402.5133132512 steps=  525 RMS= 0.99172E-03 Markov E=    -404.1030067     t=   787473.0
Qu     192920 E=     -388.9887250280 steps=  731 RMS= 0.90246E-03 Markov E=    -404.1030067     t=   787475.4
Qu     192921 E=     -398.0787585122 steps=  668 RMS= 0.91006E-03 Markov E=    -404.1030067     t=   787477.6
Qu     192922 E=     -396.6238393183 steps=  634 RMS= 0.95145E-03 Markov E=    -404.1030067     t=   787479.6
Qu     192923 E=     -396.0003045433 steps=  645 RMS= 0.92464E-03 Markov E=    -404.1030067     t=   787481.8
Qu     192924 E=     -404.1030367528 steps=  426 RMS= 0.83933E-03 Markov E=    -404.1030067     t=   787483.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192925  did not converge
Qu     192925 E=  1019782.5857594480 steps= 5418 RMS= 0.68429E-01 Markov E=    -404.1030368     t=   787507.3
Qu     192926 E=     -391.7439996446 steps=  467 RMS= 0.90261E-03 Markov E=    -404.1030368     t=   787508.7
Qu     192927 E=     -391.6687341588 steps=  842 RMS= 0.93330E-03 Markov E=    -404.1030368     t=   787511.6
Qu     192928 E=     -396.6987239782 steps=  534 RMS= 0.97687E-03 Markov E=    -404.1030368     t=   787513.3
Qu     192929 E=     -404.1030266308 steps=  414 RMS= 0.87660E-03 Markov E=    -404.1030368     t=   787514.5
Qu     192930 E=     -399.9093845939 steps=  855 RMS= 0.99402E-03 Markov E=    -404.1030266     t=   787517.6
Qu     192931 E=     -396.6987732664 steps=  637 RMS= 0.66836E-03 Markov E=    -404.1030266     t=   787519.7
Qu     192932 E=     -399.4420142935 steps=  655 RMS= 0.87231E-03 Markov E=    -404.1030266     t=   787521.9
Qu     192933 E=     -399.1920460442 steps=  573 RMS= 0.97699E-03 Markov E=    -404.1030266     t=   787523.7
Qu     192934 E=     -401.4317493747 steps=  637 RMS= 0.86656E-03 Markov E=    -404.1030266     t=   787525.8
Qu     192935 E=     -401.4317153708 steps=  533 RMS= 0.80985E-03 Markov E=    -401.4317494     t=   787527.5
Qu     192936 E=     -404.9721107491 steps=  481 RMS= 0.85731E-03 Markov E=    -401.4317154     t=   787528.9
Qu     192937 E=     -404.9719593231 steps=  389 RMS= 0.85803E-03 Markov E=    -404.9721107     t=   787530.0
Qu     192938 E=     -402.0458665213 steps=  746 RMS= 0.88560E-03 Markov E=    -404.9719593     t=   787532.6
Qu     192939 E=     -396.4974667817 steps=  490 RMS= 0.86838E-03 Markov E=    -404.9719593     t=   787534.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192940  did not converge
Qu     192940 E=     -391.1489662809 steps=  989 RMS= 0.32569E-01 Markov E=    -404.9719593     t=   787537.8
Qu     192941 E=     -394.9680000375 steps=  482 RMS= 0.95090E-03 Markov E=    -404.9719593     t=   787539.2
Qu     192942 E=     -402.0458775884 steps=  450 RMS= 0.97390E-03 Markov E=    -404.9719593     t=   787540.5
Qu     192943 E=     -389.8606259784 steps=  801 RMS= 0.81686E-03 Markov E=    -402.0458776     t=   787543.2
Qu     192944 E=     -397.0639537379 steps=  466 RMS= 0.90348E-03 Markov E=    -402.0458776     t=   787544.5
Qu     192945 E=     -403.0894070605 steps=  566 RMS= 0.88503E-03 Markov E=    -402.0458776     t=   787546.3
Qu     192946 E=     -396.3236907754 steps=  924 RMS= 0.75860E-03 Markov E=    -403.0894071     t=   787549.7
Qu     192947 E=     -399.6216006475 steps=  831 RMS= 0.76074E-03 Markov E=    -403.0894071     t=   787552.5
Qu     192948 E=     -402.9062310401 steps=  768 RMS= 0.67850E-03 Markov E=    -403.0894071     t=   787555.2
Qu     192949 E=     -395.9835781822 steps=  888 RMS= 0.94266E-03 Markov E=    -402.9062310     t=   787558.3
Qu     192950 E=     -398.6711638313 steps=  417 RMS= 0.76089E-03 Markov E=    -402.9062310     t=   787559.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     192951 E=     -402.8679525056 steps=  315 RMS= 0.88789E-03 Markov E=    -402.9062310     t=   787560.2
Qu     192952 E=     -402.8679770223 steps=  642 RMS= 0.96544E-03 Markov E=    -402.8679525     t=   787562.4
Qu     192953 E=     -398.2971328879 steps=  719 RMS= 0.97337E-03 Markov E=    -402.8679770     t=   787564.8
Qu     192954 E=     -401.7476609851 steps=  706 RMS= 0.83285E-03 Markov E=    -402.8679770     t=   787567.2
Qu     192955 E=     -399.2322638519 steps=  472 RMS= 0.90372E-03 Markov E=    -402.8679770     t=   787568.6
Qu     192956 E=     -406.0333912256 steps=  412 RMS= 0.98571E-03 Markov E=    -402.8679770     t=   787569.8
Qu     192957 E=     -404.1943552755 steps=  725 RMS= 0.98104E-03 Markov E=    -406.0333912     t=   787572.3
Qu     192958 E=     -406.0334233380 steps=  495 RMS= 0.62338E-03 Markov E=    -406.0333912     t=   787573.8
Qu     192959 E=     -397.2367802113 steps=  450 RMS= 0.92160E-03 Markov E=    -406.0334233     t=   787575.0
Qu     192960 E=     2975.8505599726 steps=  697 RMS= 0.80813E-03 Markov E=    -406.0334233     t=   787577.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192961  did not converge
Qu     192961 E=   971343.5115550936 steps= 8703 RMS= 0.28934E-01 Markov E=    -406.0334233     t=   787616.0
Qu     192962 E=     -397.0887865758 steps=  771 RMS= 0.92612E-03 Markov E=    -406.0334233     t=   787618.7
Qu     192963 E=     -391.4799968878 steps=  688 RMS= 0.72560E-03 Markov E=    -406.0334233     t=   787621.0
Qu     192964 E=     -392.3518792945 steps=  837 RMS= 0.93194E-03 Markov E=    -406.0334233     t=   787623.8
Qu     192965 E=     -406.0333819171 steps=  327 RMS= 0.67953E-03 Markov E=    -406.0334233     t=   787624.7
Qu     192966 E=     -398.1145727504 steps=  514 RMS= 0.88017E-03 Markov E=    -406.0333819     t=   787626.2
Qu     192967 E=     -404.4313078971 steps=  457 RMS= 0.99707E-03 Markov E=    -406.0333819     t=   787627.5
Qu     192968 E=     -390.9849453305 steps=  584 RMS= 0.78402E-03 Markov E=    -404.4313079     t=   787629.5
Qu     192969 E=     -381.9565324072 steps=  534 RMS= 0.82216E-03 Markov E=    -404.4313079     t=   787631.1
Qu     192970 E=     -402.4321319701 steps=  448 RMS= 0.97613E-03 Markov E=    -404.4313079     t=   787632.4
Qu     192971 E=     -393.1265151822 steps=  721 RMS= 0.99841E-03 Markov E=    -404.4313079     t=   787634.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192972  did not converge
Qu     192972 E=   942165.4781680590 steps= 7712 RMS= 0.13947E-01 Markov E=    -404.4313079     t=   787669.8
Qu     192973 E=     -401.2608635468 steps=  808 RMS= 0.94803E-03 Markov E=    -404.4313079     t=   787672.6
Qu     192974 E=     -400.5609568819 steps=  489 RMS= 0.99655E-03 Markov E=    -404.4313079     t=   787674.1
Qu     192975 E=     -401.2638180521 steps=  486 RMS= 0.85928E-03 Markov E=    -400.5609569     t=   787675.5
Qu     192976 E=     -401.2608323039 steps=  410 RMS= 0.87294E-03 Markov E=    -401.2638181     t=   787676.7
Qu     192977 E=     -400.5609793356 steps=  578 RMS= 0.94284E-03 Markov E=    -401.2608323     t=   787678.5
Qu     192978 E=     -401.2608374575 steps=  562 RMS= 0.88674E-03 Markov E=    -401.2608323     t=   787680.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  192979  did not converge
Qu     192979 E=   971905.8622993355 steps= 5446 RMS= 0.67115E-01 Markov E=    -401.2608375     t=   787704.2
Qu     192980 E=     -401.2608490940 steps=  421 RMS= 0.91966E-03 Markov E=    -401.2608375     t=   787705.4
Qu     192981 E=     -388.4028745591 steps= 1180 RMS= 0.68149E-03 Markov E=    -401.2608491     t=   787709.8
Qu     192982 E=     -401.2608567264 steps=  534 RMS= 0.95432E-03 Markov E=    -401.2608491     t=   787711.4
Qu     192983 E=     -401.2608565082 steps=  458 RMS= 0.99708E-03 Markov E=    -401.2608567     t=   787712.7
Qu     192984 E=     -397.8720424404 steps=  747 RMS= 0.56290E-03 Markov E=    -401.2608565     t=   787715.3
Qu     192985 E=     -406.9412336224 steps=  452 RMS= 0.99283E-03 Markov E=    -401.2608565     t=   787716.6
Qu     192986 E=     -402.4321333705 steps=  432 RMS= 0.83362E-03 Markov E=    -406.9412336     t=   787717.8
Qu     192987 E=     -399.9918858322 steps=  669 RMS= 0.74090E-03 Markov E=    -406.9412336     t=   787720.1
Qu     192988 E=     -386.6196394455 steps=  799 RMS= 0.91005E-03 Markov E=    -406.9412336     t=   787722.7
Qu     192989 E=     -397.7323126215 steps=  634 RMS= 0.73717E-03 Markov E=    -406.9412336     t=   787724.8
Qu     192990 E=     -399.9918826134 steps=  702 RMS= 0.87772E-03 Markov E=    -406.9412336     t=   787727.2
Qu     192991 E=     -402.0295075576 steps=  576 RMS= 0.68717E-03 Markov E=    -406.9412336     t=   787729.0
Qu     192992 E=     -402.1500219462 steps=  626 RMS= 0.60089E-03 Markov E=    -406.9412336     t=   787731.1
Qu     192993 E=     -402.4321121451 steps=  364 RMS= 0.99044E-03 Markov E=    -406.9412336     t=   787732.0
Qu     192994 E=     -397.0217982503 steps=  577 RMS= 0.95838E-03 Markov E=    -406.9412336     t=   787733.8
Qu     192995 E=     -398.1752974527 steps=  507 RMS= 0.94340E-03 Markov E=    -406.9412336     t=   787735.4
Qu     192996 E=     -404.4312901289 steps=  472 RMS= 0.96298E-03 Markov E=    -406.9412336     t=   787736.8
Qu     192997 E=     -390.1239182270 steps=  618 RMS= 0.99193E-03 Markov E=    -406.9412336     t=   787738.8
Qu     192998 E=     -402.4321326838 steps=  417 RMS= 0.69710E-03 Markov E=    -406.9412336     t=   787740.0
Qu     192999 E=     -393.9842790741 steps=  649 RMS= 0.82942E-03 Markov E=    -402.4321327     t=   787742.1
Qu     193000 E=     -398.5815110171 steps=  393 RMS= 0.62944E-03 Markov E=    -402.4321327     t=   787743.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     193001 E=     -404.4313052923 steps=  624 RMS= 0.77114E-03 Markov E=    -402.4321327     t=   787745.3
Qu     193002 E=     3280.6218808870 steps=  667 RMS= 0.91893E-03 Markov E=    -404.4313053     t=   787747.5
Qu     193003 E=     -404.4312877216 steps=  393 RMS= 0.97816E-03 Markov E=    -404.4313053     t=   787748.6
Qu     193004 E=     -406.9412036940 steps=  410 RMS= 0.96854E-03 Markov E=    -404.4312877     t=   787749.7
Qu     193005 E=     -401.4544517935 steps=  639 RMS= 0.85791E-03 Markov E=    -406.9412037     t=   787751.9
Qu     193006 E=     -400.5609446142 steps=  387 RMS= 0.96659E-03 Markov E=    -406.9412037     t=   787752.9
Qu     193007 E=     -404.4312313083 steps=  389 RMS= 0.92670E-03 Markov E=    -406.9412037     t=   787753.9
Qu     193008 E=     -401.2608499972 steps=  722 RMS= 0.93350E-03 Markov E=    -406.9412037     t=   787756.4
Qu     193009 E=     -404.4312585133 steps=  357 RMS= 0.88801E-03 Markov E=    -406.9412037     t=   787757.4
Qu     193010 E=     -406.9412011104 steps=  378 RMS= 0.87672E-03 Markov E=    -406.9412037     t=   787758.4
Qu     193011 E=     -399.9927310619 steps=  653 RMS= 0.88977E-03 Markov E=    -406.9412011     t=   787760.4
Qu     193012 E=     -387.5276640398 steps=  781 RMS= 0.81883E-03 Markov E=    -406.9412011     t=   787763.1
Qu     193013 E=     -406.9412252011 steps=  351 RMS= 0.90407E-03 Markov E=    -406.9412011     t=   787764.0
Qu     193014 E=     -397.0887827845 steps=  704 RMS= 0.78092E-03 Markov E=    -406.9412252     t=   787766.5
Qu     193015 E=     -404.4312972195 steps=  460 RMS= 0.66673E-03 Markov E=    -406.9412252     t=   787767.8
Qu     193016 E=     -407.3557251965 steps=  368 RMS= 0.98314E-03 Markov E=    -406.9412252     t=   787768.8
Qu     193017 E=     -395.0302245174 steps=  716 RMS= 0.78005E-03 Markov E=    -407.3557252     t=   787771.2
Qu     193018 E=     -404.7909424213 steps=  377 RMS= 0.86207E-03 Markov E=    -407.3557252     t=   787772.2
Qu     193019 E=     -402.3747612703 steps=  828 RMS= 0.89887E-03 Markov E=    -407.3557252     t=   787775.2
Qu     193020 E=     -395.7053852513 steps=  401 RMS= 0.79239E-03 Markov E=    -407.3557252     t=   787776.3
Qu     193021 E=     -405.0355583456 steps=  370 RMS= 0.95582E-03 Markov E=    -407.3557252     t=   787777.3
Qu     193022 E=     -407.3557923973 steps=  451 RMS= 0.92879E-03 Markov E=    -407.3557252     t=   787778.6
Qu     193023 E=     -405.0357151059 steps=  685 RMS= 0.75429E-03 Markov E=    -407.3557924     t=   787780.9
Qu     193024 E=     -401.8461880280 steps=  398 RMS= 0.62833E-03 Markov E=    -407.3557924     t=   787782.0
Qu     193025 E=     -407.3557992266 steps=  469 RMS= 0.99185E-03 Markov E=    -407.3557924     t=   787783.3
Qu     193026 E=     -403.5710140934 steps=  579 RMS= 0.95037E-03 Markov E=    -407.3557992     t=   787785.2
Qu     193027 E=     -397.9177142870 steps=  457 RMS= 0.90656E-03 Markov E=    -407.3557992     t=   787786.5
Qu     193028 E=     -407.3557772265 steps=  339 RMS= 0.98737E-03 Markov E=    -407.3557992     t=   787787.4
Qu     193029 E=     -402.3747702085 steps=  744 RMS= 0.62679E-03 Markov E=    -407.3557772     t=   787790.0
Qu     193030 E=     -398.3381187543 steps=  700 RMS= 0.91912E-03 Markov E=    -407.3557772     t=   787792.3
Qu     193031 E=     -395.6169151246 steps=  690 RMS= 0.97965E-03 Markov E=    -407.3557772     t=   787794.7
Qu     193032 E=     -391.5031597495 steps=  652 RMS= 0.84693E-03 Markov E=    -407.3557772     t=   787796.8
Qu     193033 E=     -382.9064456138 steps=  615 RMS= 0.85723E-03 Markov E=    -407.3557772     t=   787798.7
Qu     193034 E=     -397.6012114798 steps= 1033 RMS= 0.56881E-03 Markov E=    -407.3557772     t=   787802.5
Qu     193035 E=     -390.7890245464 steps=  450 RMS= 0.92826E-03 Markov E=    -407.3557772     t=   787803.7
Qu     193036 E=     -389.5340644732 steps=  676 RMS= 0.88834E-03 Markov E=    -407.3557772     t=   787806.0
Qu     193037 E=     -401.6622603334 steps=  658 RMS= 0.74603E-03 Markov E=    -407.3557772     t=   787808.2
Qu     193038 E=     -408.0460546692 steps=  450 RMS= 0.90081E-03 Markov E=    -407.3557772     t=   787809.5
Qu     193039 E=     -408.8250874923 steps=  329 RMS= 0.98428E-03 Markov E=    -408.0460547     t=   787810.4
Qu     193040 E=     -402.3144061753 steps=  662 RMS= 0.87580E-03 Markov E=    -408.8250875     t=   787812.6
Qu     193041 E=     -397.7363612980 steps=  764 RMS= 0.61570E-03 Markov E=    -408.8250875     t=   787815.1
Qu     193042 E=     -404.4948734791 steps=  525 RMS= 0.82022E-03 Markov E=    -408.8250875     t=   787816.7
Qu     193043 E=     -398.3630177146 steps=  534 RMS= 0.71183E-03 Markov E=    -408.8250875     t=   787818.3
Qu     193044 E=     -400.7947742074 steps=  456 RMS= 0.93426E-03 Markov E=    -408.8250875     t=   787819.6
Qu     193045 E=     -397.5476921796 steps=  595 RMS= 0.90155E-03 Markov E=    -408.8250875     t=   787821.5
Qu     193046 E=     -408.8251102864 steps=  427 RMS= 0.98481E-03 Markov E=    -408.8250875     t=   787822.7
Qu     193047 E=     -388.0880259651 steps=  612 RMS= 0.87115E-03 Markov E=    -408.8251103     t=   787825.1
Qu     193048 E=     -408.8251131995 steps=  461 RMS= 0.89136E-03 Markov E=    -408.8251103     t=   787826.6
Qu     193049 E=     -397.7263128159 steps=  757 RMS= 0.60103E-03 Markov E=    -408.8251132     t=   787829.7
Qu     193050 E=     -408.8250861100 steps=  398 RMS= 0.81838E-03 Markov E=    -408.8251132     t=   787831.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     193051 E=     -408.8250842029 steps=  283 RMS= 0.82620E-03 Markov E=    -408.8250861     t=   787831.7
Qu     193052 E=     -397.4762021224 steps=  651 RMS= 0.95344E-03 Markov E=    -408.8250842     t=   787834.3
Qu     193053 E=     -399.8321189295 steps=  597 RMS= 0.90207E-03 Markov E=    -408.8250842     t=   787836.6
Qu     193054 E=     -399.9014023525 steps=  854 RMS= 0.85025E-03 Markov E=    -408.8250842     t=   787840.2
Qu     193055 E=     -408.8251137241 steps=  509 RMS= 0.79938E-03 Markov E=    -408.8250842     t=   787842.0
Qu     193056 E=     -402.3117189766 steps=  619 RMS= 0.91211E-03 Markov E=    -408.8251137     t=   787844.5
Qu     193057 E=     -395.7293798317 steps=  348 RMS= 0.94912E-03 Markov E=    -408.8251137     t=   787845.5
Qu     193058 E=     -408.8251303747 steps=  457 RMS= 0.83304E-03 Markov E=    -408.8251137     t=   787847.0
Qu     193059 E=     -402.2216666738 steps=  692 RMS= 0.66046E-03 Markov E=    -408.8251304     t=   787849.7
Qu     193060 E=     -379.1614961811 steps=  507 RMS= 0.84606E-03 Markov E=    -408.8251304     t=   787851.5
Qu     193061 E=     -408.0460154042 steps=  421 RMS= 0.80193E-03 Markov E=    -408.8251304     t=   787852.9
Qu     193062 E=     -400.7134220612 steps=  376 RMS= 0.83212E-03 Markov E=    -408.8251304     t=   787854.0
Qu     193063 E=     -408.8250888376 steps=  409 RMS= 0.84523E-03 Markov E=    -408.8251304     t=   787855.3
Qu     193064 E=     -408.8251256690 steps=  480 RMS= 0.87464E-03 Markov E=    -408.8250888     t=   787856.9
Qu     193065 E=     -407.0268265524 steps=  370 RMS= 0.82531E-03 Markov E=    -408.8251257     t=   787858.0
Qu     193066 E=     -401.9507386427 steps=  653 RMS= 0.90224E-03 Markov E=    -407.0268266     t=   787860.5
Qu     193067 E=     -393.8659151086 steps=  706 RMS= 0.73576E-03 Markov E=    -407.0268266     t=   787863.5
Qu     193068 E=     -407.0267502999 steps=  289 RMS= 0.85666E-03 Markov E=    -407.0268266     t=   787864.2
Qu     193069 E=     -403.1486608887 steps=  410 RMS= 0.75428E-03 Markov E=    -407.0267503     t=   787865.5
Qu     193070 E=     -396.1600297786 steps=  413 RMS= 0.97907E-03 Markov E=    -403.1486609     t=   787866.8
Qu     193071 E=     -403.1486873045 steps=  687 RMS= 0.64366E-03 Markov E=    -403.1486609     t=   787869.6
Qu     193072 E=     -385.4567425549 steps=  705 RMS= 0.95073E-03 Markov E=    -403.1486873     t=   787872.3
Qu     193073 E=     -402.6180964448 steps=  689 RMS= 0.82970E-03 Markov E=    -403.1486873     t=   787875.1
Qu     193074 E=     -405.4849159031 steps=  684 RMS= 0.98891E-03 Markov E=    -402.6180964     t=   787877.8
Qu     193075 E=     -405.0821223527 steps=  727 RMS= 0.96984E-03 Markov E=    -405.4849159     t=   787880.8
Qu     193076 E=     -398.1774359685 steps=  431 RMS= 0.86373E-03 Markov E=    -405.0821224     t=   787882.1
Qu     193077 E=     -407.2529512534 steps=  479 RMS= 0.92714E-03 Markov E=    -405.0821224     t=   787883.7
Qu     193078 E=     -407.2529411174 steps=  495 RMS= 0.97859E-03 Markov E=    -407.2529513     t=   787885.4
Qu     193079 E=     -390.3202418638 steps=  412 RMS= 0.87183E-03 Markov E=    -407.2529411     t=   787886.7
Qu     193080 E=     -407.2529293485 steps=  323 RMS= 0.68145E-03 Markov E=    -407.2529411     t=   787887.6
Qu     193081 E=     -407.2529219410 steps=  355 RMS= 0.92967E-03 Markov E=    -407.2529293     t=   787888.6
Qu     193082 E=     -407.2529231781 steps=  323 RMS= 0.99757E-03 Markov E=    -407.2529219     t=   787889.5
Qu     193083 E=     -403.9113859871 steps=  465 RMS= 0.88615E-03 Markov E=    -407.2529232     t=   787891.1
Qu     193084 E=     -407.2529292029 steps=  505 RMS= 0.89786E-03 Markov E=    -403.9113860     t=   787892.8
Qu     193085 E=     -407.2530995738 steps=  453 RMS= 0.97080E-03 Markov E=    -407.2529292     t=   787894.3
Qu     193086 E=     -407.2529528923 steps=  514 RMS= 0.95118E-03 Markov E=    -407.2530996     t=   787896.2
Qu     193087 E=     -399.6367697263 steps=  767 RMS= 0.53098E-03 Markov E=    -407.2529529     t=   787899.5
Qu     193088 E=     -407.6808663218 steps=  743 RMS= 0.89371E-03 Markov E=    -407.2529529     t=   787902.5
Qu     193089 E=     -405.0317184782 steps=  336 RMS= 0.98866E-03 Markov E=    -407.6808663     t=   787903.4
Qu     193090 E=     -407.2529542429 steps=  499 RMS= 0.87447E-03 Markov E=    -407.6808663     t=   787905.2
Qu     193091 E=     -389.8451267904 steps=  755 RMS= 0.97393E-03 Markov E=    -407.2529542     t=   787908.3
Qu     193092 E=     -405.0317252676 steps=  306 RMS= 0.99244E-03 Markov E=    -407.2529542     t=   787909.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193093  did not converge
Qu     193093 E=   147107.4146705156 steps= 3907 RMS= 0.17975E-02 Markov E=    -405.0317253     t=   787930.8
Qu     193094 E=     -405.0317445327 steps=  543 RMS= 0.92204E-03 Markov E=    -405.0317253     t=   787932.8
Qu     193095 E=     -405.0317318939 steps=  326 RMS= 0.87684E-03 Markov E=    -405.0317445     t=   787933.7
Qu     193096 E=     -400.1338996245 steps=  605 RMS= 0.92800E-03 Markov E=    -405.0317319     t=   787936.0
Qu     193097 E=     -405.0317390856 steps=  417 RMS= 0.83856E-03 Markov E=    -405.0317319     t=   787937.3
Qu     193098 E=     -400.1131194047 steps=  735 RMS= 0.88600E-03 Markov E=    -405.0317391     t=   787940.4
Qu     193099 E=     -405.0402741393 steps=  478 RMS= 0.92761E-03 Markov E=    -405.0317391     t=   787942.0
Qu     193100 E=     -405.0316969769 steps=  339 RMS= 0.83875E-03 Markov E=    -405.0402741     t=   787943.0
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     193101 E=     -405.0317401659 steps=  548 RMS= 0.94725E-03 Markov E=    -405.0316970     t=   787945.0
Qu     193102 E=     -405.0317369593 steps=  401 RMS= 0.87882E-03 Markov E=    -405.0317402     t=   787946.3
WARNING - Quench  193103  did not converge
Qu     193103 E=  1045300.5850099140 steps=10000 RMS=  2.4451     Markov E=    -405.0317370     t=   788001.8
Qu     193104 E=     -403.6739280367 steps=  478 RMS= 0.97131E-03 Markov E=    -405.0317370     t=   788003.4
Qu     193105 E=     -398.9489498837 steps=  881 RMS= 0.96979E-03 Markov E=    -403.6739280     t=   788007.1
Qu     193106 E=     -403.6743059369 steps=  327 RMS= 0.83783E-03 Markov E=    -403.6739280     t=   788008.0
Qu     193107 E=     -399.8430054283 steps=  399 RMS= 0.93923E-03 Markov E=    -403.6743059     t=   788009.2
Qu     193108 E=     -401.0649198914 steps=  450 RMS= 0.93875E-03 Markov E=    -403.6743059     t=   788010.7
Qu     193109 E=     -404.2884180009 steps=  680 RMS= 0.91616E-03 Markov E=    -403.6743059     t=   788013.4
WARNING - Quench  193110  did not converge
Qu     193110 E=  1006090.8854452220 steps=10000 RMS=  1.5014     Markov E=    -404.2884180     t=   788070.7
Qu     193111 E=     -404.2853722092 steps=  526 RMS= 0.92376E-03 Markov E=    -404.2884180     t=   788072.7
Qu     193112 E=     -390.9606341881 steps=  741 RMS= 0.99962E-03 Markov E=    -404.2853722     t=   788075.8
Qu     193113 E=     -399.4865846222 steps=  854 RMS= 0.94754E-03 Markov E=    -404.2853722     t=   788079.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193114  did not converge
Qu     193114 E=     -404.5530310995 steps=  993 RMS= 0.84558     Markov E=    -404.2853722     t=   788084.1
Qu     193115 E=     -400.2349709175 steps=  518 RMS= 0.99823E-03 Markov E=    -404.5530311     t=   788085.9
Qu     193116 E=   146982.8557088018 steps= 4087 RMS= 0.88330E-03 Markov E=    -404.5530311     t=   788108.6
Qu     193117 E=     -408.2228584713 steps=  365 RMS= 0.92761E-03 Markov E=    -404.5530311     t=   788109.6
Qu     193118 E=     -397.4852896628 steps=  426 RMS= 0.91007E-03 Markov E=    -408.2228585     t=   788111.0
Qu     193119 E=     -397.7955603377 steps=  471 RMS= 0.77798E-03 Markov E=    -408.2228585     t=   788112.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193120  did not converge
Qu     193120 E=   414168.2701461386 steps= 6391 RMS= 0.10245E-01 Markov E=    -408.2228585     t=   788149.2
Qu     193121 E=     -404.3325173046 steps=  812 RMS= 0.82627E-03 Markov E=    -408.2228585     t=   788152.7
Qu     193122 E=     -399.8426692201 steps=  539 RMS= 0.96905E-03 Markov E=    -408.2228585     t=   788154.7
Qu     193123 E=     -399.7149418592 steps=  592 RMS= 0.78673E-03 Markov E=    -408.2228585     t=   788157.0
Qu     193124 E=     -389.7854595127 steps=  673 RMS= 0.93056E-03 Markov E=    -408.2228585     t=   788159.6
Qu     193125 E=     -408.2228708563 steps=  374 RMS= 0.96572E-03 Markov E=    -408.2228585     t=   788160.8
Qu     193126 E=     -390.2002103572 steps=  728 RMS= 0.86186E-03 Markov E=    -408.2228709     t=   788163.8
Qu     193127 E=     -408.2228646337 steps=  279 RMS= 0.84240E-03 Markov E=    -408.2228709     t=   788164.6
Qu     193128 E=     -403.6743211342 steps=  587 RMS= 0.78162E-03 Markov E=    -408.2228646     t=   788166.8
Qu     193129 E=     -402.7016117802 steps=  917 RMS= 0.81181E-03 Markov E=    -408.2228646     t=   788170.9
WARNING - Quench  193130  did not converge
Qu     193130 E=  1011006.9097214420 steps=10000 RMS=  2.1793     Markov E=    -408.2228646     t=   788229.1
Qu     193131 E=     -391.6059122570 steps=  895 RMS= 0.54275E-03 Markov E=    -408.2228646     t=   788233.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193132  did not converge
Qu     193132 E=   405169.1229019233 steps= 6914 RMS= 0.23894E-01 Markov E=    -408.2228646     t=   788271.9
Qu     193133 E=     -408.2228586747 steps=  726 RMS= 0.87819E-03 Markov E=    -408.2228646     t=   788275.0
Qu     193134 E=     -408.2228702222 steps=  584 RMS= 0.98136E-03 Markov E=    -408.2228587     t=   788277.2
Qu     193135 E=     -394.8958274371 steps=  691 RMS= 0.61898E-03 Markov E=    -408.2228702     t=   788279.9
Qu     193136 E=     -396.1618783504 steps=  596 RMS= 0.99582E-03 Markov E=    -408.2228702     t=   788282.2
Qu     193137 E=     -400.3068847150 steps=  897 RMS= 0.99006E-03 Markov E=    -408.2228702     t=   788286.2
Qu     193138 E=     -408.2228862270 steps=  363 RMS= 0.76487E-03 Markov E=    -408.2228702     t=   788287.3
Qu     193139 E=     -399.0878693354 steps=  522 RMS= 0.88307E-03 Markov E=    -408.2228862     t=   788289.1
Qu     193140 E=     -408.2257330054 steps=  742 RMS= 0.83341E-03 Markov E=    -408.2228862     t=   788292.2
Qu     193141 E=     -402.6551029816 steps=  826 RMS= 0.80365E-03 Markov E=    -408.2257330     t=   788295.9
Qu     193142 E=     -398.7386986748 steps=  558 RMS= 0.94588E-03 Markov E=    -408.2257330     t=   788298.0
Qu     193143 E=     -404.3509827829 steps=  444 RMS= 0.76606E-03 Markov E=    -408.2257330     t=   788299.4
Qu     193144 E=     -395.8367565493 steps=  665 RMS= 0.78289E-03 Markov E=    -408.2257330     t=   788302.1
Qu     193145 E=     -408.2228888450 steps=  474 RMS= 0.84094E-03 Markov E=    -408.2257330     t=   788303.7
Qu     193146 E=     -408.2228877656 steps=  627 RMS= 0.84187E-03 Markov E=    -408.2228888     t=   788306.1
Qu     193147 E=     -403.6743156427 steps=  535 RMS= 0.96896E-03 Markov E=    -408.2228878     t=   788308.1
Qu     193148 E=     -404.3509826735 steps=  518 RMS= 0.93355E-03 Markov E=    -408.2228878     t=   788309.9
Qu     193149 E=     -403.6743165287 steps=  377 RMS= 0.91151E-03 Markov E=    -408.2228878     t=   788311.0
Qu     193150 E=     -400.3081783826 steps=  881 RMS= 0.99650E-03 Markov E=    -408.2228878     t=   788315.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     193151 E=     -403.4284022531 steps= 1075 RMS= 0.78063E-03 Markov E=    -408.2228878     t=   788319.8
Qu     193152 E=     -408.2228905627 steps=  418 RMS= 0.81209E-03 Markov E=    -408.2228878     t=   788321.1
Qu     193153 E=     -404.3509851015 steps=  496 RMS= 0.94002E-03 Markov E=    -408.2228906     t=   788322.8
Qu     193154 E=     -408.2228887072 steps=  318 RMS= 0.86194E-03 Markov E=    -408.2228906     t=   788323.7
Qu     193155 E=     -408.2228597337 steps=  293 RMS= 0.95445E-03 Markov E=    -408.2228887     t=   788324.5
Qu     193156 E=     -403.6743287850 steps=  755 RMS= 0.56233E-03 Markov E=    -408.2228597     t=   788327.6
Qu     193157 E=     -405.5793276598 steps=  467 RMS= 0.83299E-03 Markov E=    -408.2228597     t=   788329.2
Qu     193158 E=     -408.2228842084 steps=  349 RMS= 0.85032E-03 Markov E=    -408.2228597     t=   788330.2
Qu     193159 E=     -403.6743292565 steps=  748 RMS= 0.72288E-03 Markov E=    -408.2228842     t=   788333.3
Qu     193160 E=     -399.7149498509 steps=  479 RMS= 0.94193E-03 Markov E=    -408.2228842     t=   788334.9
Qu     193161 E=     -408.2228869978 steps=  331 RMS= 0.73542E-03 Markov E=    -408.2228842     t=   788335.9
Qu     193162 E=     -408.2228743161 steps=  384 RMS= 0.90524E-03 Markov E=    -408.2228870     t=   788337.0
Qu     193163 E=     -405.9775866176 steps=  342 RMS= 0.98455E-03 Markov E=    -408.2228743     t=   788338.0
Qu     193164 E=     -406.0230709187 steps=  650 RMS= 0.95607E-03 Markov E=    -405.9775866     t=   788340.5
WARNING - Quench  193165  did not converge
Qu     193165 E=  1045296.9684436140 steps=10000 RMS=  1.0120     Markov E=    -406.0230709     t=   788396.4
Qu     193166 E=     -400.4811134389 steps=  653 RMS= 0.76873E-03 Markov E=    -406.0230709     t=   788399.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193167  did not converge
Qu     193167 E=   405168.3763932673 steps= 5066 RMS= 0.16910E-01 Markov E=    -406.0230709     t=   788428.5
Qu     193168 E=     -408.2228829340 steps=  379 RMS= 0.71823E-03 Markov E=    -406.0230709     t=   788429.6
Qu     193169 E=     -408.2228536195 steps=  437 RMS= 0.96698E-03 Markov E=    -408.2228829     t=   788431.0
Qu     193170 E=     -403.6743149432 steps=  421 RMS= 0.94188E-03 Markov E=    -408.2228536     t=   788432.3
Qu     193171 E=     -404.3517437839 steps=  745 RMS= 0.84396E-03 Markov E=    -408.2228536     t=   788435.4
Qu     193172 E=     -401.5586083757 steps=  345 RMS= 0.77689E-03 Markov E=    -404.3517438     t=   788436.3
Qu     193173 E=     -404.3509810632 steps=  346 RMS= 0.87430E-03 Markov E=    -404.3517438     t=   788437.3
Qu     193174 E=     -404.3509750806 steps=  523 RMS= 0.75721E-03 Markov E=    -404.3509811     t=   788439.1
Qu     193175 E=     -408.2228929848 steps=  501 RMS= 0.67909E-03 Markov E=    -404.3509751     t=   788440.9
Qu     193176 E=     -402.4396411422 steps=  588 RMS= 0.85881E-03 Markov E=    -408.2228930     t=   788443.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193177  did not converge
Qu     193177 E=   606369.4233524267 steps= 6653 RMS= 0.66183E-02 Markov E=    -408.2228930     t=   788481.9
Qu     193178 E=     -408.2228921584 steps=  399 RMS= 0.98669E-03 Markov E=    -408.2228930     t=   788483.1
Qu     193179 E=     -408.2228886045 steps=  515 RMS= 0.89318E-03 Markov E=    -408.2228922     t=   788485.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193180  did not converge
Qu     193180 E=     -392.5461928984 steps=  995 RMS= 0.60639E-02 Markov E=    -408.2228886     t=   788489.5
Qu     193181 E=     -408.2228807789 steps=  398 RMS= 0.85198E-03 Markov E=    -408.2228886     t=   788490.8
Qu     193182 E=     -408.6007725010 steps=  717 RMS= 0.94239E-03 Markov E=    -408.2228808     t=   788493.8
Qu     193183 E=     -408.2228936575 steps=  423 RMS= 0.86415E-03 Markov E=    -408.6007725     t=   788495.1
Qu     193184 E=     -395.3765978443 steps= 1023 RMS= 0.44111E-03 Markov E=    -408.2228937     t=   788499.9
Qu     193185 E=     -408.2228862161 steps=  397 RMS= 0.96004E-03 Markov E=    -408.2228937     t=   788501.1
Qu     193186 E=     -402.3689819624 steps=  512 RMS= 0.82678E-03 Markov E=    -408.2228862     t=   788503.0
Qu     193187 E=     -404.2640924400 steps=  587 RMS= 0.96963E-03 Markov E=    -408.2228862     t=   788505.2
Qu     193188 E=     -404.2623716617 steps=  581 RMS= 0.89169E-03 Markov E=    -408.2228862     t=   788507.3
Qu     193189 E=     -393.5570188369 steps=  552 RMS= 0.99078E-03 Markov E=    -408.2228862     t=   788509.3
Qu     193190 E=     -408.2228820010 steps=  447 RMS= 0.76968E-03 Markov E=    -408.2228862     t=   788510.8
Qu     193191 E=     -408.2228944941 steps=  496 RMS= 0.77482E-03 Markov E=    -408.2228820     t=   788512.5
Qu     193192 E=     -398.8322574569 steps=  627 RMS= 0.86245E-03 Markov E=    -408.2228945     t=   788515.0
Qu     193193 E=     -408.2228784512 steps=  430 RMS= 0.95603E-03 Markov E=    -408.2228945     t=   788516.4
Qu     193194 E=     -408.2228813258 steps=  381 RMS= 0.77483E-03 Markov E=    -408.2228785     t=   788517.5
Qu     193195 E=     -400.4728665902 steps=  599 RMS= 0.84226E-03 Markov E=    -408.2228813     t=   788519.8
Qu     193196 E=     -404.2853765064 steps=  532 RMS= 0.98770E-03 Markov E=    -408.2228813     t=   788521.7
Qu     193197 E=     -396.2083512454 steps=  556 RMS= 0.85633E-03 Markov E=    -404.2853765     t=   788523.8
Qu     193198 E=     -403.6743189588 steps=  361 RMS= 0.85624E-03 Markov E=    -404.2853765     t=   788524.9
Qu     193199 E=     -400.3068827224 steps=  614 RMS= 0.74608E-03 Markov E=    -403.6743190     t=   788527.3
Qu     193200 E=     -408.2228913999 steps=  474 RMS= 0.98876E-03 Markov E=    -400.3068827     t=   788528.9
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     193201 E=     -408.2372188325 steps=  670 RMS= 0.73907E-03 Markov E=    -408.2228914     t=   788531.7
Qu     193202 E=     -408.2257740630 steps=  741 RMS= 0.90694E-03 Markov E=    -408.2372188     t=   788534.9
Qu     193203 E=     -400.3068708960 steps=  501 RMS= 0.89877E-03 Markov E=    -408.2257741     t=   788536.7
Qu     193204 E=     -408.2228942595 steps=  520 RMS= 0.92148E-03 Markov E=    -408.2257741     t=   788538.6
Qu     193205 E=     -408.2228881264 steps=  423 RMS= 0.89050E-03 Markov E=    -408.2228943     t=   788540.0
Qu     193206 E=     -408.2228946301 steps=  285 RMS= 0.74373E-03 Markov E=    -408.2228881     t=   788540.7
Qu     193207 E=     -408.2228934467 steps=  437 RMS= 0.98764E-03 Markov E=    -408.2228946     t=   788542.1
Qu     193208 E=     -404.1594456888 steps=  599 RMS= 0.93707E-03 Markov E=    -408.2228934     t=   788544.5
Qu     193209 E=     -408.2228705579 steps=  318 RMS= 0.99077E-03 Markov E=    -408.2228934     t=   788545.4
Qu     193210 E=     -408.2228947653 steps=  466 RMS= 0.99031E-03 Markov E=    -408.2228706     t=   788547.0
Qu     193211 E=     -408.2228283825 steps=  297 RMS= 0.87086E-03 Markov E=    -408.2228948     t=   788547.7
Qu     193212 E=     -408.2228715982 steps=  422 RMS= 0.98907E-03 Markov E=    -408.2228284     t=   788549.1
Qu     193213 E=     -389.5823288101 steps=  758 RMS= 0.90069E-03 Markov E=    -408.2228716     t=   788552.2
Qu     193214 E=     -408.2230754188 steps=  508 RMS= 0.91128E-03 Markov E=    -408.2228716     t=   788554.1
Qu     193215 E=     -388.2416969269 steps=  505 RMS= 0.54744E-03 Markov E=    -408.2230754     t=   788555.8
Qu     193216 E=     -403.6743229181 steps=  451 RMS= 0.95498E-03 Markov E=    -408.2230754     t=   788557.3
Qu     193217 E=     -388.1537105087 steps=  544 RMS= 0.94272E-03 Markov E=    -408.2230754     t=   788559.2
Qu     193218 E=     -408.2228835030 steps=  583 RMS= 0.97106E-03 Markov E=    -408.2230754     t=   788561.5
Qu     193219 E=     -408.2228799480 steps=  382 RMS= 0.80554E-03 Markov E=    -408.2228835     t=   788562.6
Qu     193220 E=     -408.2228847559 steps=  320 RMS= 0.99106E-03 Markov E=    -408.2228799     t=   788563.5
Qu     193221 E=     -396.2202435704 steps=  857 RMS= 0.91757E-03 Markov E=    -408.2228848     t=   788567.3
Qu     193222 E=     -404.3509831315 steps=  397 RMS= 0.54196E-03 Markov E=    -408.2228848     t=   788568.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193223  did not converge
Qu     193223 E=   943180.1546392146 steps= 5596 RMS= 0.33107E-01 Markov E=    -404.3509831     t=   788599.3
Qu     193224 E=     -394.7132523960 steps=  668 RMS= 0.52966E-03 Markov E=    -404.3509831     t=   788601.5
Qu     193225 E=     -404.3509803755 steps=  396 RMS= 0.90084E-03 Markov E=    -404.3509831     t=   788602.6
Qu     193226 E=     -404.3509796750 steps=  499 RMS= 0.73583E-03 Markov E=    -404.3509804     t=   788604.1
Qu     193227 E=     -399.7053906680 steps=  586 RMS= 0.78707E-03 Markov E=    -404.3509797     t=   788605.9
Qu     193228 E=     -392.3299540556 steps=  455 RMS= 0.78466E-03 Markov E=    -404.3509797     t=   788607.3
Qu     193229 E=     -392.7251612429 steps=  765 RMS= 0.99923E-03 Markov E=    -404.3509797     t=   788609.9
Qu     193230 E=     -385.4404728679 steps=  539 RMS= 0.93128E-03 Markov E=    -404.3509797     t=   788611.5
Qu     193231 E=     -408.2228960864 steps=  553 RMS= 0.89335E-03 Markov E=    -404.3509797     t=   788613.3
Qu     193232 E=     -408.2228857442 steps=  379 RMS= 0.89189E-03 Markov E=    -408.2228961     t=   788614.3
Qu     193233 E=     -408.2228460439 steps=  350 RMS= 0.78665E-03 Markov E=    -408.2228857     t=   788615.2
Qu     193234 E=     -408.2228866467 steps=  409 RMS= 0.92873E-03 Markov E=    -408.2228460     t=   788616.3
Qu     193235 E=     -408.2228722951 steps=  580 RMS= 0.97404E-03 Markov E=    -408.2228866     t=   788618.2
Qu     193236 E=     -408.2228812527 steps=  308 RMS= 0.91739E-03 Markov E=    -408.2228723     t=   788619.0
Qu     193237 E=     -408.2228937788 steps=  379 RMS= 0.80386E-03 Markov E=    -408.2228813     t=   788620.0
Qu     193238 E=     -408.2228836157 steps=  326 RMS= 0.77304E-03 Markov E=    -408.2228938     t=   788620.9
Qu     193239 E=     -403.1311680456 steps=  505 RMS= 0.80547E-03 Markov E=    -408.2228836     t=   788622.4
Qu     193240 E=     -399.0071950382 steps=  616 RMS= 0.97856E-03 Markov E=    -408.2228836     t=   788624.4
Qu     193241 E=     -400.3081583236 steps=  753 RMS= 0.98035E-03 Markov E=    -408.2228836     t=   788627.1
Qu     193242 E=     -408.2228886789 steps=  369 RMS= 0.83868E-03 Markov E=    -408.2228836     t=   788628.0
Qu     193243 E=     -408.2257288984 steps=  650 RMS= 0.93825E-03 Markov E=    -408.2228887     t=   788630.2
Qu     193244 E=     -408.2228825658 steps=  552 RMS= 0.94404E-03 Markov E=    -408.2257289     t=   788632.0
Qu     193245 E=     -408.2228955833 steps=  360 RMS= 0.69234E-03 Markov E=    -408.2228826     t=   788632.9
Qu     193246 E=     -403.6743174399 steps=  578 RMS= 0.90428E-03 Markov E=    -408.2228956     t=   788634.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193247  did not converge
Qu     193247 E=   405168.4429227692 steps= 8107 RMS= 0.85572E-02 Markov E=    -403.6743174     t=   788670.6
Qu     193248 E=     -402.3689611627 steps=  501 RMS= 0.81071E-03 Markov E=    -403.6743174     t=   788672.2
Qu     193249 E=     -404.3292128444 steps=  714 RMS= 0.69124E-03 Markov E=    -403.6743174     t=   788674.6
Qu     193250 E=     -404.2853778541 steps=  401 RMS= 0.94446E-03 Markov E=    -404.3292128     t=   788675.7
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     193251 E=     -404.2853826755 steps=  423 RMS= 0.69330E-03 Markov E=    -404.2853779     t=   788676.9
Qu     193252 E=     -398.7387100896 steps=  706 RMS= 0.94409E-03 Markov E=    -404.2853827     t=   788679.3
Qu     193253 E=     -396.7442913211 steps=  610 RMS= 0.93588E-03 Markov E=    -404.2853827     t=   788681.3
Qu     193254 E=     2098.7389465248 steps=  576 RMS= 0.99947E-03 Markov E=    -404.2853827     t=   788683.1
Qu     193255 E=     -398.7388058579 steps=  770 RMS= 0.91484E-03 Markov E=    -404.2853827     t=   788685.8
Qu     193256 E=     -404.2853707898 steps=  445 RMS= 0.94508E-03 Markov E=    -404.2853827     t=   788687.0
Qu     193257 E=     -403.7980941552 steps=  753 RMS= 0.93757E-03 Markov E=    -404.2853708     t=   788689.6
Qu     193258 E=     -403.7916898140 steps=  653 RMS= 0.98964E-03 Markov E=    -403.7980942     t=   788691.8
Qu     193259 E=     -403.7990122426 steps=  531 RMS= 0.97985E-03 Markov E=    -403.7916898     t=   788693.4
Qu     193260 E=     -398.7627261156 steps=  503 RMS= 0.95197E-03 Markov E=    -403.7990122     t=   788694.9
Qu     193261 E=     -403.7840846843 steps=  330 RMS= 0.90801E-03 Markov E=    -403.7990122     t=   788695.7
Qu     193262 E=     -403.0972890397 steps=  615 RMS= 0.97741E-03 Markov E=    -403.7840847     t=   788697.8
Qu     193263 E=     -396.2619925828 steps=  377 RMS= 0.97543E-03 Markov E=    -403.0972890     t=   788698.8
Qu     193264 E=     -403.0973011533 steps=  464 RMS= 0.98413E-03 Markov E=    -403.0972890     t=   788700.2
Qu     193265 E=     -402.4199530785 steps=  470 RMS= 0.95804E-03 Markov E=    -403.0973012     t=   788701.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193266  did not converge
Qu     193266 E=     1333.4905841875 steps=   75 RMS=  33.652     Markov E=    -402.4199531     t=   788702.4
THR   3 in SEG  1 has failed the amide bond check with angle68.084 IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     193267 E=     -402.4199502443 steps=  429 RMS= 0.80977E-03 Markov E=    -402.4199531     t=   788703.6
Qu     193268 E=     -403.7970439001 steps=  981 RMS= 0.92214E-03 Markov E=    -402.4199502     t=   788707.0
Qu     193269 E=     -399.6140136277 steps=  450 RMS= 0.89566E-03 Markov E=    -403.7970439     t=   788708.3
Qu     193270 E=     -399.0825889768 steps=  391 RMS= 0.82048E-03 Markov E=    -403.7970439     t=   788709.3
Qu     193271 E=     -403.9113781768 steps=  713 RMS= 0.91640E-03 Markov E=    -403.7970439     t=   788711.6
Qu     193272 E=     -391.6168236226 steps=  811 RMS= 0.84975E-03 Markov E=    -403.9113782     t=   788714.4
Qu     193273 E=     -392.8189322732 steps=  454 RMS= 0.94517E-03 Markov E=    -403.9113782     t=   788715.6
Qu     193274 E=     -395.0869090446 steps=  560 RMS= 0.96369E-03 Markov E=    -403.9113782     t=   788717.3
Qu     193275 E=     -404.0855686000 steps=  776 RMS= 0.98556E-03 Markov E=    -403.9113782     t=   788720.0
Qu     193276 E=     -404.1874458900 steps=  443 RMS= 0.96428E-03 Markov E=    -404.0855686     t=   788721.3
Qu     193277 E=     -401.2147338471 steps=  536 RMS= 0.75433E-03 Markov E=    -404.1874459     t=   788722.9
Qu     193278 E=     -403.8448872454 steps=  637 RMS= 0.94940E-03 Markov E=    -401.2147338     t=   788724.9
Qu     193279 E=     -399.6368010171 steps=  739 RMS= 0.86749E-03 Markov E=    -403.8448872     t=   788727.4
Qu     193280 E=     -405.4285705207 steps=  795 RMS= 0.75879E-03 Markov E=    -403.8448872     t=   788730.1
Qu     193281 E=     -403.4626601624 steps=  457 RMS= 0.99764E-03 Markov E=    -405.4285705     t=   788731.5
Qu     193282 E=     -382.9603049204 steps=  668 RMS= 0.83663E-03 Markov E=    -405.4285705     t=   788733.5
Qu     193283 E=     -399.4978430317 steps=  441 RMS= 0.95386E-03 Markov E=    -405.4285705     t=   788734.7
Qu     193284 E=     -393.8600359370 steps=  632 RMS= 0.79547E-03 Markov E=    -405.4285705     t=   788736.8
Qu     193285 E=     -404.1913459826 steps=  653 RMS= 0.85044E-03 Markov E=    -405.4285705     t=   788739.0
Qu     193286 E=     -397.9678899146 steps=  713 RMS= 0.70966E-03 Markov E=    -404.1913460     t=   788741.4
Qu     193287 E=     -385.6472432115 steps=  770 RMS= 0.91055E-03 Markov E=    -404.1913460     t=   788743.9
Qu     193288 E=     -403.9671105668 steps=  533 RMS= 0.83028E-03 Markov E=    -404.1913460     t=   788745.6
Qu     193289 E=     -403.2467726218 steps=  447 RMS= 0.99744E-03 Markov E=    -403.9671106     t=   788746.8
Qu     193290 E=     -396.3486085699 steps=  626 RMS= 0.77896E-03 Markov E=    -403.9671106     t=   788748.8
Qu     193291 E=     -403.0972965262 steps=  351 RMS= 0.94798E-03 Markov E=    -403.9671106     t=   788749.8
Qu     193292 E=     -403.0973005563 steps=  598 RMS= 0.89077E-03 Markov E=    -403.0972965     t=   788751.7
Qu     193293 E=     -403.0972850971 steps=  396 RMS= 0.76389E-03 Markov E=    -403.0973006     t=   788752.8
Qu     193294 E=     -403.0972767951 steps=  431 RMS= 0.87812E-03 Markov E=    -403.0972851     t=   788754.0
Qu     193295 E=     -401.5662370121 steps=  570 RMS= 0.97423E-03 Markov E=    -403.0972768     t=   788755.8
Qu     193296 E=     -396.7273178260 steps=  431 RMS= 0.95228E-03 Markov E=    -403.0972768     t=   788757.1
Qu     193297 E=     -401.5482591841 steps=  502 RMS= 0.98156E-03 Markov E=    -403.0972768     t=   788758.6
Qu     193298 E=     -401.5662617038 steps=  551 RMS= 0.86241E-03 Markov E=    -401.5482592     t=   788760.3
Qu     193299 E=     -401.5482687470 steps=  488 RMS= 0.94090E-03 Markov E=    -401.5662617     t=   788761.8
Qu     193300 E=     -401.5481963638 steps=  465 RMS= 0.70467E-03 Markov E=    -401.5482687     t=   788763.1
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     193301 E=     -401.5482259549 steps=  355 RMS= 0.92212E-03 Markov E=    -401.5481964     t=   788764.1
Qu     193302 E=     -401.5482761207 steps=  490 RMS= 0.75064E-03 Markov E=    -401.5482260     t=   788765.6
Qu     193303 E=     -400.3163669667 steps=  573 RMS= 0.87301E-03 Markov E=    -401.5482761     t=   788767.4
Qu     193304 E=     -401.5482587343 steps=  453 RMS= 0.60351E-03 Markov E=    -401.5482761     t=   788768.8
Qu     193305 E=     -399.6679060669 steps=  497 RMS= 0.75659E-03 Markov E=    -401.5482587     t=   788770.3
Qu     193306 E=     -396.8018973328 steps=  520 RMS= 0.98584E-03 Markov E=    -401.5482587     t=   788771.9
Qu     193307 E=     -401.5482804571 steps=  684 RMS= 0.82669E-03 Markov E=    -401.5482587     t=   788774.1
Qu     193308 E=     -401.5482404220 steps=  497 RMS= 0.94606E-03 Markov E=    -401.5482805     t=   788775.6
Qu     193309 E=     -397.9848940831 steps=  767 RMS= 0.82649E-03 Markov E=    -401.5482404     t=   788778.3
Qu     193310 E=     -397.5276217354 steps=  700 RMS= 0.95587E-03 Markov E=    -401.5482404     t=   788780.7
Qu     193311 E=     -392.3469117860 steps=  597 RMS= 0.80655E-03 Markov E=    -401.5482404     t=   788782.6
Qu     193312 E=     -396.1171080572 steps=  496 RMS= 0.77163E-03 Markov E=    -401.5482404     t=   788784.1
Qu     193313 E=     -401.5669601135 steps=  821 RMS= 0.98742E-03 Markov E=    -401.5482404     t=   788786.9
Qu     193314 E=     -401.5662653208 steps=  426 RMS= 0.85769E-03 Markov E=    -401.5669601     t=   788788.2
Qu     193315 E=     -401.5482770700 steps=  453 RMS= 0.97813E-03 Markov E=    -401.5662653     t=   788789.5
Qu     193316 E=     -401.5662305614 steps=  502 RMS= 0.92779E-03 Markov E=    -401.5482771     t=   788791.0
Qu     193317 E=     -398.5576807452 steps=  798 RMS= 0.82307E-03 Markov E=    -401.5662306     t=   788793.7
Qu     193318 E=     -401.5482346730 steps=  515 RMS= 0.91653E-03 Markov E=    -401.5662306     t=   788795.3
Qu     193319 E=     -398.7361805270 steps=  571 RMS= 0.87138E-03 Markov E=    -401.5482347     t=   788797.1
Qu     193320 E=     -397.2218320017 steps=  502 RMS= 0.72355E-03 Markov E=    -401.5482347     t=   788798.5
Qu     193321 E=     -394.7128609451 steps=  522 RMS= 0.96645E-03 Markov E=    -401.5482347     t=   788800.1
Qu     193322 E=     -400.3045580047 steps=  585 RMS= 0.91869E-03 Markov E=    -401.5482347     t=   788802.0
Qu     193323 E=     -400.3256743719 steps=  825 RMS= 0.96204E-03 Markov E=    -400.3045580     t=   788805.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193324  did not converge
Qu     193324 E=   942160.2767244845 steps= 9701 RMS= 0.27687E-01 Markov E=    -400.3256744     t=   788849.2
Qu     193325 E=     -400.3045675893 steps=  476 RMS= 0.84856E-03 Markov E=    -400.3256744     t=   788850.6
Qu     193326 E=     -401.5482631076 steps=  420 RMS= 0.99280E-03 Markov E=    -400.3045676     t=   788851.8
Qu     193327 E=     -399.6709038989 steps=  677 RMS= 0.74193E-03 Markov E=    -401.5482631     t=   788854.0
Qu     193328 E=     -401.5734853657 steps=  798 RMS= 0.74932E-03 Markov E=    -401.5482631     t=   788856.8
Qu     193329 E=     -398.4186174218 steps=  503 RMS= 0.81768E-03 Markov E=    -401.5734854     t=   788858.4
Qu     193330 E=     -398.1592208311 steps=  578 RMS= 0.93694E-03 Markov E=    -401.5734854     t=   788860.2
Qu     193331 E=     -401.5661949825 steps=  417 RMS= 0.99148E-03 Markov E=    -401.5734854     t=   788861.3
Qu     193332 E=     -387.4190350409 steps=  567 RMS= 0.95510E-03 Markov E=    -401.5661950     t=   788863.1
Qu     193333 E=     -401.5482774519 steps=  683 RMS= 0.95432E-03 Markov E=    -401.5661950     t=   788865.4
Qu     193334 E=     -401.5482286511 steps=  372 RMS= 0.95422E-03 Markov E=    -401.5482775     t=   788866.4
Qu     193335 E=     -397.5276179184 steps=  559 RMS= 0.72414E-03 Markov E=    -401.5482287     t=   788868.1
Qu     193336 E=     -398.2705904023 steps=  576 RMS= 0.78479E-03 Markov E=    -401.5482287     t=   788870.0
Qu     193337 E=     -395.2134279996 steps=  520 RMS= 0.99770E-03 Markov E=    -401.5482287     t=   788871.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193338  did not converge
Qu     193338 E=   942160.4240929977 steps= 8345 RMS= 0.61803E-01 Markov E=    -401.5482287     t=   788909.3
Qu     193339 E=     -395.7929963518 steps=  809 RMS= 0.76524E-03 Markov E=    -401.5482287     t=   788912.2
Qu     193340 E=     -401.5482652119 steps=  398 RMS= 0.92330E-03 Markov E=    -401.5482287     t=   788913.3
WARNING - Quench  193341  did not converge
Qu     193341 E=   612602.7358498999 steps=10000 RMS= 0.30191     Markov E=    -401.5482652     t=   788959.0
Qu     193342 E=     -398.1806075511 steps=  654 RMS= 0.88809E-03 Markov E=    -401.5482652     t=   788961.1
Qu     193343 E=     -401.5662802690 steps=  422 RMS= 0.93284E-03 Markov E=    -401.5482652     t=   788962.3
WARNING - Quench  193344  did not converge
Qu     193344 E=  1555134.2296645130 steps=10000 RMS=  1.4706     Markov E=    -401.5662803     t=   789006.9
Qu     193345 E=     2100.6161697343 steps=  777 RMS= 0.88742E-03 Markov E=    -401.5662803     t=   789009.7
Qu     193346 E=     -401.5662685173 steps=  447 RMS= 0.95556E-03 Markov E=    -401.5662803     t=   789010.9
Qu     193347 E=     -398.1806420669 steps=  588 RMS= 0.92350E-03 Markov E=    -401.5662685     t=   789012.8
Qu     193348 E=     -401.5662706551 steps=  474 RMS= 0.93196E-03 Markov E=    -401.5662685     t=   789014.2
Qu     193349 E=     -401.5482695265 steps=  607 RMS= 0.83718E-03 Markov E=    -401.5662707     t=   789016.2
Qu     193350 E=     -405.9735140681 steps=  400 RMS= 0.96943E-03 Markov E=    -401.5482695     t=   789017.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
WARNING - Quench  193351  did not converge
Qu     193351 E=   969200.0574829618 steps=10000 RMS= 0.15190     Markov E=    -405.9735141     t=   789061.6
Qu     193352 E=     -398.6580380727 steps=  621 RMS= 0.91267E-03 Markov E=    -405.9735141     t=   789063.6
Qu     193353 E=     -397.0708758129 steps=  463 RMS= 0.77255E-03 Markov E=    -405.9735141     t=   789065.0
Qu     193354 E=     -395.2233520242 steps=  441 RMS= 0.95471E-03 Markov E=    -405.9735141     t=   789066.2
Qu     193355 E=     -405.9735158463 steps=  423 RMS= 0.86934E-03 Markov E=    -405.9735141     t=   789067.4
Qu     193356 E=     -402.2387977751 steps=  600 RMS= 0.75966E-03 Markov E=    -405.9735158     t=   789069.4
Qu     193357 E=     -396.2619937379 steps=  575 RMS= 0.91569E-03 Markov E=    -405.9735158     t=   789071.2
Qu     193358 E=     -405.9735045158 steps=  353 RMS= 0.92600E-03 Markov E=    -405.9735158     t=   789072.1
Qu     193359 E=     -401.5482745973 steps=  627 RMS= 0.93913E-03 Markov E=    -405.9735045     t=   789074.2
Qu     193360 E=     -399.2933822541 steps=  551 RMS= 0.97597E-03 Markov E=    -405.9735045     t=   789075.9
Qu     193361 E=     -395.3747381883 steps=  823 RMS= 0.87142E-03 Markov E=    -405.9735045     t=   789078.8
Qu     193362 E=     -402.2387888999 steps=  551 RMS= 0.90072E-03 Markov E=    -405.9735045     t=   789080.5
Qu     193363 E=     -405.1932649991 steps=  550 RMS= 0.89714E-03 Markov E=    -405.9735045     t=   789082.3
Qu     193364 E=     -403.0666717390 steps=  487 RMS= 0.96520E-03 Markov E=    -405.1932650     t=   789083.8
Qu     193365 E=     -403.7650932899 steps=  473 RMS= 0.65473E-03 Markov E=    -403.0666717     t=   789085.2
Qu     193366 E=     -385.0811243605 steps=  782 RMS= 0.81433E-03 Markov E=    -403.7650933     t=   789087.8
Qu     193367 E=     -398.9646744543 steps=  474 RMS= 0.93734E-03 Markov E=    -403.7650933     t=   789089.2
Qu     193368 E=     -400.1635746913 steps=  346 RMS= 0.61667E-03 Markov E=    -403.7650933     t=   789090.1
Qu     193369 E=     -395.5799858467 steps=  487 RMS= 0.93209E-03 Markov E=    -403.7650933     t=   789091.5
Qu     193370 E=     -391.7316752207 steps=  752 RMS= 0.88573E-03 Markov E=    -403.7650933     t=   789094.0
Qu     193371 E=     -406.6243790553 steps=  500 RMS= 0.81332E-03 Markov E=    -403.7650933     t=   789095.5
Qu     193372 E=     -384.2763840061 steps=  644 RMS= 0.83566E-03 Markov E=    -406.6243791     t=   789097.7
Qu     193373 E=     -406.6243405316 steps=  452 RMS= 0.98416E-03 Markov E=    -406.6243791     t=   789099.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193374  did not converge
Qu     193374 E=     -408.0610857158 steps=  987 RMS= 0.29760E-01 Markov E=    -406.6243405     t=   789102.7
Qu     193375 E=     -389.7636113983 steps=  875 RMS= 0.87522E-03 Markov E=    -408.0610857     t=   789105.7
Qu     193376 E=     -399.7321992067 steps=  433 RMS= 0.87490E-03 Markov E=    -408.0610857     t=   789106.9
Qu     193377 E=     -388.9196557549 steps=  525 RMS= 0.92225E-03 Markov E=    -408.0610857     t=   789108.5
Qu     193378 E=     -405.1949965595 steps=  622 RMS= 0.87042E-03 Markov E=    -408.0610857     t=   789110.5
Qu     193379 E=     -382.6600908583 steps=  903 RMS= 0.95187E-03 Markov E=    -408.0610857     t=   789113.7
Qu     193380 E=     -388.4152178126 steps=  797 RMS= 0.83590E-03 Markov E=    -408.0610857     t=   789116.3
Qu     193381 E=     -392.4806291457 steps=  812 RMS= 0.91086E-03 Markov E=    -408.0610857     t=   789119.2
Qu     193382 E=     -405.5980670535 steps=  486 RMS= 0.68728E-03 Markov E=    -408.0610857     t=   789120.6
Qu     193383 E=     -408.0357427164 steps=  386 RMS= 0.76281E-03 Markov E=    -408.0610857     t=   789121.7
Qu     193384 E=     -395.4169100591 steps=  669 RMS= 0.87026E-03 Markov E=    -408.0357427     t=   789123.8
Qu     193385 E=     -392.0906425203 steps=  594 RMS= 0.76640E-03 Markov E=    -408.0357427     t=   789125.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193386  did not converge
Qu     193386 E=     -390.8540759658 steps=  991 RMS= 0.14636     Markov E=    -408.0357427     t=   789129.3
Qu     193387 E=     -393.3944161680 steps=  660 RMS= 0.80170E-03 Markov E=    -408.0357427     t=   789131.5
Qu     193388 E=     -389.4127250165 steps=  761 RMS= 0.82264E-03 Markov E=    -408.0357427     t=   789134.1
Qu     193389 E=     -400.2407237885 steps=  856 RMS= 0.83547E-03 Markov E=    -408.0357427     t=   789137.1
Qu     193390 E=     -403.2714126072 steps=  657 RMS= 0.83271E-03 Markov E=    -408.0357427     t=   789139.2
Qu     193391 E=     -397.9471944324 steps=  604 RMS= 0.63822E-03 Markov E=    -408.0357427     t=   789141.2
Qu     193392 E=     -392.7841977908 steps=  727 RMS= 0.98128E-03 Markov E=    -408.0357427     t=   789143.7
Qu     193393 E=     -398.8727922052 steps=  718 RMS= 0.99307E-03 Markov E=    -408.0357427     t=   789146.1
Qu     193394 E=     -399.7320460123 steps=  579 RMS= 0.82139E-03 Markov E=    -408.0357427     t=   789148.0
Qu     193395 E=     -396.1250290892 steps=  671 RMS= 0.91403E-03 Markov E=    -408.0357427     t=   789150.2
Qu     193396 E=     -402.9592970226 steps=  850 RMS= 0.79776E-03 Markov E=    -408.0357427     t=   789153.2
Qu     193397 E=     -396.1659111449 steps= 1136 RMS= 0.95395E-03 Markov E=    -408.0357427     t=   789157.3
WARNING - Quench  193398  did not converge
Qu     193398 E=   971345.6982660982 steps=10000 RMS= 0.61683     Markov E=    -408.0357427     t=   789201.3
Qu     193399 E=     -393.1352513234 steps=  664 RMS= 0.99187E-03 Markov E=    -408.0357427     t=   789203.5
Qu     193400 E=     -405.1642037140 steps=  345 RMS= 0.92112E-03 Markov E=    -408.0357427     t=   789204.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     193401 E=     -393.2403439215 steps=  787 RMS= 0.97203E-03 Markov E=    -408.0357427     t=   789207.2
Qu     193402 E=     -408.0356484169 steps=  785 RMS= 0.98923E-03 Markov E=    -408.0357427     t=   789210.0
Qu     193403 E=     -391.5969882374 steps=  598 RMS= 0.88911E-03 Markov E=    -408.0356484     t=   789211.9
Qu     193404 E=     -396.5853539756 steps=  620 RMS= 0.99026E-03 Markov E=    -408.0356484     t=   789213.9
Qu     193405 E=     -402.1821964995 steps=  431 RMS= 0.82801E-03 Markov E=    -408.0356484     t=   789215.1
Qu     193406 E=     -405.7417661287 steps=  474 RMS= 0.85140E-03 Markov E=    -408.0356484     t=   789216.5
Qu     193407 E=     -403.2685771020 steps=  763 RMS= 0.77427E-03 Markov E=    -408.0356484     t=   789219.1
Qu     193408 E=     -394.2493711100 steps=  423 RMS= 0.78718E-03 Markov E=    -408.0356484     t=   789220.3
Qu     193409 E=     -408.0357406728 steps=  568 RMS= 0.97502E-03 Markov E=    -408.0356484     t=   789222.1
Qu     193410 E=     -408.0357314720 steps=  373 RMS= 0.95991E-03 Markov E=    -408.0357407     t=   789223.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193411  did not converge
Qu     193411 E=     -391.6572930871 steps=  991 RMS= 0.36579E-02 Markov E=    -408.0357315     t=   789226.7
Qu     193412 E=     -395.0934901857 steps=  734 RMS= 0.86586E-03 Markov E=    -408.0357315     t=   789229.2
Qu     193413 E=     -394.7682565590 steps=  522 RMS= 0.96591E-03 Markov E=    -408.0357315     t=   789230.9
Qu     193414 E=     -385.1510893334 steps=  790 RMS= 0.85181E-03 Markov E=    -408.0357315     t=   789233.5
Qu     193415 E=     -394.1510325650 steps=  493 RMS= 0.80968E-03 Markov E=    -408.0357315     t=   789235.0
Qu     193416 E=     -408.6689879651 steps=  386 RMS= 0.97995E-03 Markov E=    -408.0357315     t=   789236.0
Qu     193417 E=     -389.6699273500 steps= 1375 RMS= 0.86474E-03 Markov E=    -408.6689880     t=   789241.1
Qu     193418 E=     -390.6727436778 steps=  820 RMS= 0.99919E-03 Markov E=    -408.6689880     t=   789243.9
Qu     193419 E=     -396.1499961560 steps= 1125 RMS= 0.83546E-03 Markov E=    -408.6689880     t=   789248.3
Qu     193420 E=     -385.3392826720 steps=  961 RMS= 0.65002E-03 Markov E=    -408.6689880     t=   789251.6
WARNING - Quench  193421  did not converge
Qu     193421 E=  1400171.9003490690 steps=10000 RMS=  1.8393     Markov E=    -408.6689880     t=   789296.2
Qu     193422 E=     -407.8521052058 steps=  346 RMS= 0.93379E-03 Markov E=    -408.6689880     t=   789297.1
Qu     193423 E=     -398.4010928482 steps=  418 RMS= 0.96405E-03 Markov E=    -407.8521052     t=   789298.2
Qu     193424 E=     -388.3641873960 steps= 1595 RMS= 0.90147E-03 Markov E=    -407.8521052     t=   789304.1
WARNING - Quench  193425  did not converge
Qu     193425 E=   971342.1216307929 steps=10000 RMS=  1.5215     Markov E=    -407.8521052     t=   789347.9
Qu     193426 E=     -400.2912413263 steps=  521 RMS= 0.88021E-03 Markov E=    -407.8521052     t=   789349.5
Qu     193427 E=     -396.5270116753 steps=  699 RMS= 0.96074E-03 Markov E=    -407.8521052     t=   789351.8
Qu     193428 E=     -392.9052582471 steps=  615 RMS= 0.94335E-03 Markov E=    -407.8521052     t=   789353.8
Qu     193429 E=     -407.8522555729 steps=  522 RMS= 0.96049E-03 Markov E=    -407.8521052     t=   789355.4
Qu     193430 E=     -387.1597967570 steps=  850 RMS= 0.73319E-03 Markov E=    -407.8522556     t=   789358.3
Qu     193431 E=     -400.1412239139 steps=  858 RMS= 0.97788E-03 Markov E=    -407.8522556     t=   789361.3
Qu     193432 E=     -394.7574275164 steps=  813 RMS= 0.64298E-03 Markov E=    -407.8522556     t=   789364.1
Qu     193433 E=     -400.5733866450 steps=  855 RMS= 0.79878E-03 Markov E=    -407.8522556     t=   789367.1
Qu     193434 E=     -396.7568368013 steps=  855 RMS= 0.50591E-03 Markov E=    -407.8522556     t=   789370.1
Qu     193435 E=     -407.8521465073 steps=  415 RMS= 0.88347E-03 Markov E=    -407.8522556     t=   789371.3
Qu     193436 E=     -402.5755870664 steps=  531 RMS= 0.94163E-03 Markov E=    -407.8521465     t=   789372.9
Qu     193437 E=     -399.0555239100 steps=  738 RMS= 0.86918E-03 Markov E=    -407.8521465     t=   789375.4
Qu     193438 E=     -407.8521469264 steps=  614 RMS= 0.90809E-03 Markov E=    -407.8521465     t=   789377.4
Qu     193439 E=     -394.7667716258 steps=  782 RMS= 0.91733E-03 Markov E=    -407.8521469     t=   789380.0
Qu     193440 E=     -407.6729721992 steps=  454 RMS= 0.92559E-03 Markov E=    -407.8521469     t=   789381.3
Qu     193441 E=     -396.7340489756 steps=  750 RMS= 0.88693E-03 Markov E=    -407.6729722     t=   789383.9
Qu     193442 E=     -392.9052581737 steps=  451 RMS= 0.90311E-03 Markov E=    -407.6729722     t=   789385.1
Qu     193443 E=     -384.6401429685 steps=  867 RMS= 0.50843E-03 Markov E=    -407.6729722     t=   789388.1
Qu     193444 E=     -407.8521097126 steps=  426 RMS= 0.99693E-03 Markov E=    -407.6729722     t=   789389.3
Qu     193445 E=     -402.9588275216 steps=  737 RMS= 0.76719E-03 Markov E=    -407.8521097     t=   789391.8
Qu     193446 E=     -396.5269268793 steps=  403 RMS= 0.98251E-03 Markov E=    -407.8521097     t=   789392.9
Qu     193447 E=     -397.1317411981 steps=  605 RMS= 0.83858E-03 Markov E=    -407.8521097     t=   789394.8
Qu     193448 E=     -398.4011452648 steps=  436 RMS= 0.99987E-03 Markov E=    -407.8521097     t=   789396.0
Qu     193449 E=     -389.9634888933 steps=  895 RMS= 0.71774E-03 Markov E=    -407.8521097     t=   789399.1
Qu     193450 E=     -407.8521386766 steps=  480 RMS= 0.82912E-03 Markov E=    -407.8521097     t=   789400.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     193451 E=     -398.4011051919 steps=  564 RMS= 0.84259E-03 Markov E=    -407.8521387     t=   789402.3
Qu     193452 E=     -403.4031905734 steps=  735 RMS= 0.62214E-03 Markov E=    -407.8521387     t=   789404.9
Qu     193453 E=     -395.6968373310 steps=  748 RMS= 0.88423E-03 Markov E=    -407.8521387     t=   789407.5
Qu     193454 E=     -398.4011231066 steps=  515 RMS= 0.77871E-03 Markov E=    -407.8521387     t=   789409.0
Qu     193455 E=     -392.6703769589 steps= 1098 RMS= 0.89416E-03 Markov E=    -407.8521387     t=   789412.9
Qu     193456 E=     -398.4004157504 steps=  683 RMS= 0.95426E-03 Markov E=    -407.8521387     t=   789415.2
Qu     193457 E=     -407.8521515924 steps=  457 RMS= 0.90094E-03 Markov E=    -407.8521387     t=   789416.5
Qu     193458 E=     -397.1317512808 steps=  883 RMS= 0.70944E-03 Markov E=    -407.8521516     t=   789419.7
Qu     193459 E=     -386.1309146617 steps=  698 RMS= 0.82760E-03 Markov E=    -407.8521516     t=   789422.0
Qu     193460 E=     -396.5270014602 steps=  656 RMS= 0.98711E-03 Markov E=    -407.8521516     t=   789424.1
Qu     193461 E=     -398.4011261487 steps=  614 RMS= 0.79307E-03 Markov E=    -407.8521516     t=   789426.1
Qu     193462 E=     -389.9874641481 steps=  570 RMS= 0.92276E-03 Markov E=    -407.8521516     t=   789427.9
Qu     193463 E=     -405.2932643433 steps=  475 RMS= 0.96223E-03 Markov E=    -407.8521516     t=   789429.3
Qu     193464 E=     -403.8115914863 steps=  833 RMS= 0.98892E-03 Markov E=    -405.2932643     t=   789432.3
Qu     193465 E=     -383.6593188192 steps=  586 RMS= 0.84007E-03 Markov E=    -405.2932643     t=   789434.1
Qu     193466 E=     -391.8485474977 steps=  974 RMS= 0.74912E-03 Markov E=    -405.2932643     t=   789437.6
Qu     193467 E=     -405.2932520985 steps=  497 RMS= 0.94887E-03 Markov E=    -405.2932643     t=   789439.1
Qu     193468 E=     -405.2932652245 steps=  318 RMS= 0.98285E-03 Markov E=    -405.2932521     t=   789439.9
Qu     193469 E=     -390.4472381590 steps=  470 RMS= 0.95662E-03 Markov E=    -405.2932652     t=   789441.3
Qu     193470 E=     -400.6219204061 steps=  666 RMS= 0.83971E-03 Markov E=    -405.2932652     t=   789443.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193471  did not converge
Qu     193471 E=     -393.3156992056 steps=  992 RMS= 0.32985E-01 Markov E=    -405.2932652     t=   789447.2
Qu     193472 E=     2116.0720652174 steps=  942 RMS= 0.84401E-03 Markov E=    -405.2932652     t=   789450.5
Qu     193473 E=     -405.5862805572 steps=  383 RMS= 0.91766E-03 Markov E=    -405.2932652     t=   789451.5
Qu     193474 E=     -403.8551526902 steps=  355 RMS= 0.83680E-03 Markov E=    -405.5862806     t=   789452.5
Qu     193475 E=     -399.0349893713 steps=  596 RMS= 0.82884E-03 Markov E=    -405.5862806     t=   789454.5
Qu     193476 E=     -390.5128526304 steps=  708 RMS= 0.98987E-03 Markov E=    -405.5862806     t=   789456.8
Qu     193477 E=     -399.8577736665 steps=  421 RMS= 0.97982E-03 Markov E=    -405.5862806     t=   789458.0
Qu     193478 E=     -405.5862937439 steps=  581 RMS= 0.96579E-03 Markov E=    -405.5862806     t=   789459.8
Qu     193479 E=     -400.9092843526 steps=  407 RMS= 0.96210E-03 Markov E=    -405.5862937     t=   789461.0
Qu     193480 E=     -389.0898847249 steps=  875 RMS= 0.68846E-03 Markov E=    -405.5862937     t=   789464.1
Qu     193481 E=     -406.1978778516 steps=  361 RMS= 0.93773E-03 Markov E=    -405.5862937     t=   789465.0
WARNING - Quench  193482  did not converge
Qu     193482 E=   912842.6147797066 steps=10000 RMS= 0.14032     Markov E=    -406.1978779     t=   789508.6
Qu     193483 E=     -404.9756610161 steps=  464 RMS= 0.99886E-03 Markov E=    -406.1978779     t=   789509.9
Qu     193484 E=     -403.8115619724 steps=  646 RMS= 0.81318E-03 Markov E=    -404.9756610     t=   789512.0
Qu     193485 E=     -386.1609347042 steps=  841 RMS= 0.78735E-03 Markov E=    -403.8115620     t=   789514.9
Qu     193486 E=     -400.6991455927 steps=  830 RMS= 0.97693E-03 Markov E=    -403.8115620     t=   789517.7
Qu     193487 E=     -401.5582100555 steps=  411 RMS= 0.81409E-03 Markov E=    -403.8115620     t=   789518.9
Qu     193488 E=     -388.8746611185 steps=  973 RMS= 0.98394E-03 Markov E=    -403.8115620     t=   789522.3
Qu     193489 E=     -405.5862965244 steps=  613 RMS= 0.92554E-03 Markov E=    -403.8115620     t=   789524.3
Qu     193490 E=     -405.5862183329 steps=  364 RMS= 0.91062E-03 Markov E=    -405.5862965     t=   789525.3
Qu     193491 E=     -390.8904796321 steps=  646 RMS= 0.97481E-03 Markov E=    -405.5862183     t=   789527.4
Qu     193492 E=     -407.5373015636 steps=  434 RMS= 0.88317E-03 Markov E=    -405.5862183     t=   789528.6
Qu     193493 E=     -400.7916895906 steps=  775 RMS= 0.92726E-03 Markov E=    -407.5373016     t=   789531.3
Qu     193494 E=     -402.2806618493 steps=  364 RMS= 0.79888E-03 Markov E=    -407.5373016     t=   789532.2
Qu     193495 E=     -407.8065309088 steps=  388 RMS= 0.78787E-03 Markov E=    -407.5373016     t=   789533.3
Qu     193496 E=     -398.1849354288 steps=  710 RMS= 0.97590E-03 Markov E=    -407.8065309     t=   789535.6
Qu     193497 E=     -400.1412174030 steps=  462 RMS= 0.78288E-03 Markov E=    -407.8065309     t=   789537.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193498  did not converge
Qu     193498 E=   552603.0255070647 steps=  220 RMS=  17.707     Markov E=    -407.8065309     t=   789538.0
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     193499 E=     -398.1829030560 steps=  651 RMS= 0.87325E-03 Markov E=    -407.8065309     t=   789540.2
Qu     193500 E=     -402.2070310945 steps=  492 RMS= 0.95782E-03 Markov E=    -407.8065309     t=   789541.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     193501 E=     -407.8065163887 steps=  329 RMS= 0.95621E-03 Markov E=    -407.8065309     t=   789542.6
Qu     193502 E=     -394.5895669695 steps=  552 RMS= 0.81969E-03 Markov E=    -407.8065164     t=   789544.3
Qu     193503 E=     -389.5843672804 steps=  605 RMS= 0.77047E-03 Markov E=    -407.8065164     t=   789546.2
Qu     193504 E=     -400.1412248063 steps=  956 RMS= 0.89106E-03 Markov E=    -407.8065164     t=   789549.7
Qu     193505 E=     -398.1847657676 steps=  407 RMS= 0.89356E-03 Markov E=    -407.8065164     t=   789550.8
Qu     193506 E=     -400.1412103967 steps=  772 RMS= 0.61002E-03 Markov E=    -407.8065164     t=   789553.4
Qu     193507 E=     -398.9421329452 steps=  515 RMS= 0.94280E-03 Markov E=    -407.8065164     t=   789555.0
Qu     193508 E=     -398.1847498549 steps=  620 RMS= 0.83071E-03 Markov E=    -407.8065164     t=   789557.0
Qu     193509 E=     -398.1845347914 steps=  679 RMS= 0.99916E-03 Markov E=    -407.8065164     t=   789559.3
Qu     193510 E=     -391.3969010059 steps=  839 RMS= 0.80050E-03 Markov E=    -407.8065164     t=   789562.1
Qu     193511 E=     -400.1412110572 steps=  472 RMS= 0.85761E-03 Markov E=    -407.8065164     t=   789563.5
Qu     193512 E=     -398.1906931286 steps=  752 RMS= 0.77650E-03 Markov E=    -407.8065164     t=   789566.1
Qu     193513 E=     -388.6311285251 steps=  933 RMS= 0.85390E-03 Markov E=    -407.8065164     t=   789569.4
Qu     193514 E=     -400.1412153502 steps=  626 RMS= 0.83437E-03 Markov E=    -407.8065164     t=   789571.4
Qu     193515 E=     -406.1978819845 steps=  449 RMS= 0.89936E-03 Markov E=    -407.8065164     t=   789572.7
Qu     193516 E=     -392.9144590666 steps=  580 RMS= 0.61625E-03 Markov E=    -407.8065164     t=   789574.5
Qu     193517 E=     -398.1847760412 steps=  628 RMS= 0.88239E-03 Markov E=    -407.8065164     t=   789576.5
Qu     193518 E=     -398.1847702234 steps=  458 RMS= 0.95831E-03 Markov E=    -407.8065164     t=   789577.9
Qu     193519 E=     -408.4764603496 steps=  411 RMS= 0.94457E-03 Markov E=    -407.8065164     t=   789579.0
Qu     193520 E=     -408.4764609331 steps=  404 RMS= 0.98229E-03 Markov E=    -408.4764603     t=   789580.1
Qu     193521 E=     -407.9997651800 steps=  353 RMS= 0.90542E-03 Markov E=    -408.4764609     t=   789581.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193522  did not converge
Qu     193522 E=  1011017.4125165990 steps= 8857 RMS= 0.25653E-01 Markov E=    -407.9997652     t=   789620.1
Qu     193523 E=     -401.1074254754 steps=  459 RMS= 0.70310E-03 Markov E=    -407.9997652     t=   789621.4
Qu     193524 E=     -389.1883240471 steps=  590 RMS= 0.89044E-03 Markov E=    -407.9997652     t=   789623.3
Qu     193525 E=     -393.6390218141 steps=  784 RMS= 0.47139E-03 Markov E=    -407.9997652     t=   789625.9
Qu     193526 E=     -394.2606496274 steps=  626 RMS= 0.83508E-03 Markov E=    -407.9997652     t=   789628.0
Qu     193527 E=     -408.1375446024 steps=  444 RMS= 0.94759E-03 Markov E=    -407.9997652     t=   789629.2
Qu     193528 E=     -397.2594884201 steps=  600 RMS= 0.80288E-03 Markov E=    -408.1375446     t=   789631.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193529  did not converge
Qu     193529 E=   426672.0101527760 steps= 6639 RMS= 0.19715E-01 Markov E=    -408.1375446     t=   789661.1
Qu     193530 E=     -398.5908539369 steps=  463 RMS= 0.80900E-03 Markov E=    -408.1375446     t=   789662.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193531  did not converge
Qu     193531 E=   942164.5069786060 steps= 7271 RMS= 0.42473E-01 Markov E=    -408.1375446     t=   789695.0
Qu     193532 E=     -396.8521896697 steps=  676 RMS= 0.93244E-03 Markov E=    -408.1375446     t=   789697.3
Qu     193533 E=     -392.6642704135 steps=  579 RMS= 0.86139E-03 Markov E=    -408.1375446     t=   789699.0
Qu     193534 E=     -398.5908177709 steps=  356 RMS= 0.97878E-03 Markov E=    -408.1375446     t=   789700.0
Qu     193535 E=     -396.8640090514 steps=  658 RMS= 0.97651E-03 Markov E=    -408.1375446     t=   789702.1
Qu     193536 E=     -408.1375363263 steps=  362 RMS= 0.91495E-03 Markov E=    -408.1375446     t=   789703.1
Qu     193537 E=     -396.9976650374 steps=  634 RMS= 0.81777E-03 Markov E=    -408.1375363     t=   789705.1
Qu     193538 E=     -398.5908486252 steps=  377 RMS= 0.89899E-03 Markov E=    -408.1375363     t=   789706.1
Qu     193539 E=     -408.1375515732 steps=  294 RMS= 0.80785E-03 Markov E=    -408.1375363     t=   789706.8
Qu     193540 E=     -404.8460928178 steps=  460 RMS= 0.94937E-03 Markov E=    -408.1375516     t=   789708.2
WARNING - Quench  193541  did not converge
Qu     193541 E=   971904.6933358738 steps=10000 RMS= 0.43173     Markov E=    -408.1375516     t=   789752.6
Qu     193542 E=     -399.8186295852 steps=  350 RMS= 0.64610E-03 Markov E=    -408.1375516     t=   789753.5
Qu     193543 E=     -399.8731752755 steps=  588 RMS= 0.89207E-03 Markov E=    -408.1375516     t=   789755.4
Qu     193544 E=     -407.5955864949 steps=  433 RMS= 0.96864E-03 Markov E=    -408.1375516     t=   789756.6
Qu     193545 E=     -398.6753891691 steps=  436 RMS= 0.89347E-03 Markov E=    -407.5955865     t=   789757.8
Qu     193546 E=     -402.9587152059 steps=  847 RMS= 0.96200E-03 Markov E=    -407.5955865     t=   789760.7
Qu     193547 E=     -407.5955790151 steps=  370 RMS= 0.80274E-03 Markov E=    -407.5955865     t=   789761.7
Qu     193548 E=     -407.5955873411 steps=  616 RMS= 0.86537E-03 Markov E=    -407.5955790     t=   789763.7
Qu     193549 E=     -396.8521738150 steps=  468 RMS= 0.84057E-03 Markov E=    -407.5955873     t=   789765.1
Qu     193550 E=     -400.3199508552 steps=  411 RMS= 0.81892E-03 Markov E=    -407.5955873     t=   789766.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     193551 E=     -400.7819508389 steps=  743 RMS= 0.90676E-03 Markov E=    -407.5955873     t=   789768.8
Qu     193552 E=     -402.9585679251 steps=  547 RMS= 0.99516E-03 Markov E=    -407.5955873     t=   789770.4
Qu     193553 E=     -404.6353227311 steps=  393 RMS= 0.89987E-03 Markov E=    -407.5955873     t=   789771.5
Qu     193554 E=     -407.5955968251 steps=  473 RMS= 0.96050E-03 Markov E=    -407.5955873     t=   789772.9
Qu     193555 E=     -398.2524034722 steps=  428 RMS= 0.98999E-03 Markov E=    -407.5955968     t=   789774.1
Qu     193556 E=     -407.5955945470 steps=  427 RMS= 0.94136E-03 Markov E=    -407.5955968     t=   789775.3
Qu     193557 E=     -390.5724234452 steps=  789 RMS= 0.86625E-03 Markov E=    -407.5955945     t=   789777.9
Qu     193558 E=     -401.7038142233 steps=  358 RMS= 0.99626E-03 Markov E=    -407.5955945     t=   789778.8
Qu     193559 E=     -407.8521711004 steps=  352 RMS= 0.88774E-03 Markov E=    -407.5955945     t=   789779.7
Qu     193560 E=     -398.5908373212 steps=  491 RMS= 0.97623E-03 Markov E=    -407.8521711     t=   789781.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193561  did not converge
Qu     193561 E=   426671.7260852843 steps= 7125 RMS= 0.52126E-02 Markov E=    -407.8521711     t=   789811.7
Qu     193562 E=     -396.8517628220 steps=  745 RMS= 0.98944E-03 Markov E=    -407.8521711     t=   789814.3
Qu     193563 E=     -397.2595027787 steps=  653 RMS= 0.74997E-03 Markov E=    -407.8521711     t=   789816.4
Qu     193564 E=     -407.8521503371 steps=  326 RMS= 0.88614E-03 Markov E=    -407.8521711     t=   789817.3
Qu     193565 E=     -396.6011706902 steps=  681 RMS= 0.99178E-03 Markov E=    -407.8521503     t=   789819.5
Qu     193566 E=     -407.8521624869 steps=  378 RMS= 0.97400E-03 Markov E=    -407.8521503     t=   789820.5
Qu     193567 E=     -398.5908444319 steps=  441 RMS= 0.85271E-03 Markov E=    -407.8521625     t=   789821.8
Qu     193568 E=     -408.1375573404 steps=  348 RMS= 0.99334E-03 Markov E=    -407.8521625     t=   789822.7
Qu     193569 E=     -399.8731815312 steps=  534 RMS= 0.99921E-03 Markov E=    -408.1375573     t=   789824.3
Qu     193570 E=     -408.1375492159 steps=  395 RMS= 0.87154E-03 Markov E=    -408.1375573     t=   789825.4
Qu     193571 E=     -394.9268070403 steps=  504 RMS= 0.99116E-03 Markov E=    -408.1375492     t=   789826.8
Qu     193572 E=     -406.2877373343 steps=  410 RMS= 0.80419E-03 Markov E=    -408.1375492     t=   789828.0
Qu     193573 E=     -393.2181717076 steps=  475 RMS= 0.95503E-03 Markov E=    -408.1375492     t=   789829.3
Qu     193574 E=     -408.4763969301 steps=  408 RMS= 0.95722E-03 Markov E=    -408.1375492     t=   789830.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193575  did not converge
Qu     193575 E=   971345.0488830666 steps= 8347 RMS= 0.30890E-01 Markov E=    -408.4763969     t=   789867.6
Qu     193576 E=     -391.5093953644 steps=  733 RMS= 0.96865E-03 Markov E=    -408.4763969     t=   789870.1
Qu     193577 E=     -398.8911271116 steps=  506 RMS= 0.94636E-03 Markov E=    -408.4763969     t=   789871.6
Qu     193578 E=     -402.6839818728 steps=  371 RMS= 0.80462E-03 Markov E=    -408.4763969     t=   789872.6
Qu     193579 E=     -401.1074480447 steps=  457 RMS= 0.95608E-03 Markov E=    -408.4763969     t=   789873.9
Qu     193580 E=     -408.4764349704 steps=  387 RMS= 0.92740E-03 Markov E=    -408.4763969     t=   789875.0
Qu     193581 E=     -391.1491073739 steps= 1274 RMS= 0.85235E-03 Markov E=    -408.4764350     t=   789879.6
Qu     193582 E=     -401.1074781666 steps=  671 RMS= 0.89560E-03 Markov E=    -408.4764350     t=   789881.8
Qu     193583 E=     -398.8909613940 steps=  518 RMS= 0.97305E-03 Markov E=    -408.4764350     t=   789883.4
Qu     193584 E=     -393.7073338149 steps=  525 RMS= 0.98446E-03 Markov E=    -408.4764350     t=   789884.9
Qu     193585 E=     -393.4308418307 steps=  648 RMS= 0.86048E-03 Markov E=    -408.4764350     t=   789887.1
Qu     193586 E=     -408.1375592219 steps=  351 RMS= 0.82242E-03 Markov E=    -408.4764350     t=   789888.0
Qu     193587 E=     -396.8521596129 steps=  770 RMS= 0.82923E-03 Markov E=    -408.4764350     t=   789890.7
Qu     193588 E=     -408.4764577704 steps=  330 RMS= 0.82633E-03 Markov E=    -408.4764350     t=   789891.5
Qu     193589 E=     -397.5680873115 steps=  494 RMS= 0.94263E-03 Markov E=    -408.4764578     t=   789893.0
Qu     193590 E=     -408.1375649548 steps=  389 RMS= 0.82411E-03 Markov E=    -408.4764578     t=   789894.0
Qu     193591 E=     -408.1375660336 steps=  485 RMS= 0.94702E-03 Markov E=    -408.1375650     t=   789895.5
Qu     193592 E=     -395.0994628533 steps=  686 RMS= 0.90944E-03 Markov E=    -408.1375660     t=   789897.7
Qu     193593 E=     -408.1375281052 steps=  321 RMS= 0.93477E-03 Markov E=    -408.1375660     t=   789898.5
Qu     193594 E=     -390.5001726917 steps=  695 RMS= 0.97902E-03 Markov E=    -408.1375281     t=   789900.7
Qu     193595 E=     -407.5955710742 steps=  331 RMS= 0.83374E-03 Markov E=    -408.1375281     t=   789901.6
Qu     193596 E=     -390.0716624800 steps=  677 RMS= 0.60703E-03 Markov E=    -408.1375281     t=   789903.8
Qu     193597 E=     -396.6020871698 steps=  822 RMS= 0.52458E-03 Markov E=    -408.1375281     t=   789906.6
Qu     193598 E=     -408.1375555278 steps=  456 RMS= 0.85425E-03 Markov E=    -408.1375281     t=   789907.9
Qu     193599 E=     -408.1375712151 steps=  645 RMS= 0.71199E-03 Markov E=    -408.1375555     t=   789910.0
Qu     193600 E=     -408.1375542071 steps=  410 RMS= 0.98782E-03 Markov E=    -408.1375712     t=   789911.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     193601 E=     -393.3308012640 steps=  611 RMS= 0.70932E-03 Markov E=    -408.1375542     t=   789913.2
Qu     193602 E=     -392.6838183103 steps=  741 RMS= 0.67010E-03 Markov E=    -408.1375542     t=   789915.8
Qu     193603 E=     -408.1375614602 steps=  332 RMS= 0.93622E-03 Markov E=    -408.1375542     t=   789916.6
Qu     193604 E=     -396.1143453632 steps=  539 RMS= 0.90004E-03 Markov E=    -408.1375615     t=   789918.3
Qu     193605 E=     -398.5908028462 steps=  381 RMS= 0.64409E-03 Markov E=    -408.1375615     t=   789919.3
Qu     193606 E=     -396.8521447915 steps=  713 RMS= 0.67474E-03 Markov E=    -408.1375615     t=   789921.6
Qu     193607 E=     -391.3117854877 steps=  416 RMS= 0.92132E-03 Markov E=    -408.1375615     t=   789922.8
Qu     193608 E=     -405.5372812209 steps=  579 RMS= 0.98158E-03 Markov E=    -408.1375615     t=   789924.7
Qu     193609 E=     -396.8670080361 steps=  488 RMS= 0.87545E-03 Markov E=    -408.1375615     t=   789926.1
Qu     193610 E=     -389.0924560847 steps=  845 RMS= 0.51955E-03 Markov E=    -408.1375615     t=   789929.1
Qu     193611 E=     -407.8521556395 steps=  438 RMS= 0.96481E-03 Markov E=    -408.1375615     t=   789930.3
Qu     193612 E=     -407.8521696942 steps=  324 RMS= 0.87857E-03 Markov E=    -407.8521556     t=   789931.1
Qu     193613 E=     -391.2677150894 steps=  401 RMS= 0.97988E-03 Markov E=    -407.8521697     t=   789932.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193614  did not converge
Qu     193614 E=     -395.9335545593 steps=  962 RMS= 0.13663E-01 Markov E=    -407.8521697     t=   789935.9
Qu     193615 E=     -407.8521721437 steps=  375 RMS= 0.92269E-03 Markov E=    -407.8521697     t=   789936.9
Qu     193616 E=     -402.8879547735 steps=  891 RMS= 0.73628E-03 Markov E=    -407.8521721     t=   789940.1
Qu     193617 E=     -400.7406638972 steps=  408 RMS= 0.84047E-03 Markov E=    -402.8879548     t=   789941.2
Qu     193618 E=     -394.8690434169 steps=  899 RMS= 0.82600E-03 Markov E=    -400.7406639     t=   789944.3
Qu     193619 E=     -391.2560146221 steps=  711 RMS= 0.65877E-03 Markov E=    -400.7406639     t=   789946.7
Qu     193620 E=     -401.1074278163 steps=  477 RMS= 0.89184E-03 Markov E=    -400.7406639     t=   789948.1
Qu     193621 E=     -401.0743023105 steps=  503 RMS= 0.82107E-03 Markov E=    -401.1074278     t=   789949.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193622  did not converge
Qu     193622 E=   418577.4053472846 steps= 6366 RMS= 0.45359E-02 Markov E=    -401.0743023     t=   789978.3
Qu     193623 E=     -398.9708818786 steps=  477 RMS= 0.95114E-03 Markov E=    -401.0743023     t=   789979.7
Qu     193624 E=     -399.8008045891 steps=  525 RMS= 0.75866E-03 Markov E=    -401.0743023     t=   789981.2
Qu     193625 E=     -392.0492779486 steps=  742 RMS= 0.70898E-03 Markov E=    -399.8008046     t=   789983.7
Qu     193626 E=     -391.0504523909 steps=  823 RMS= 0.82687E-03 Markov E=    -399.8008046     t=   789986.5
WARNING - Quench  193627  did not converge
Qu     193627 E=  1063058.8707535590 steps=10000 RMS=  3.5984     Markov E=    -399.8008046     t=   790030.0
Qu     193628 E=     -392.7554710192 steps=  809 RMS= 0.99041E-03 Markov E=    -399.8008046     t=   790032.7
Qu     193629 E=     -378.1906825525 steps=  451 RMS= 0.75956E-03 Markov E=    -399.8008046     t=   790034.0
Qu     193630 E=     -392.3943932136 steps=  750 RMS= 0.63558E-03 Markov E=    -399.8008046     t=   790036.5
Qu     193631 E=     -398.3132577715 steps=  412 RMS= 0.85975E-03 Markov E=    -399.8008046     t=   790037.6
WARNING - Quench  193632  did not converge
Qu     193632 E=  1971329.7717357040 steps=10000 RMS= 0.27716     Markov E=    -399.8008046     t=   790082.1
Qu     193633 E=     -394.7633305378 steps=  468 RMS= 0.95200E-03 Markov E=    -399.8008046     t=   790083.5
Qu     193634 E=     -388.9177959274 steps=  636 RMS= 0.98368E-03 Markov E=    -399.8008046     t=   790085.6
Qu     193635 E=     -392.4408990001 steps=  455 RMS= 0.68963E-03 Markov E=    -399.8008046     t=   790086.9
Qu     193636 E=     -393.2594445728 steps=  587 RMS= 0.89498E-03 Markov E=    -399.8008046     t=   790088.8
Qu     193637 E=     1929.0328779978 steps=  878 RMS= 0.52881E-03 Markov E=    -399.8008046     t=   790091.8
Qu     193638 E=     -396.5272479580 steps=  799 RMS= 0.90424E-03 Markov E=    -399.8008046     t=   790094.6
Qu     193639 E=     -390.9590834815 steps=  681 RMS= 0.50063E-03 Markov E=    -396.5272480     t=   790096.9
Qu     193640 E=     -394.2373553973 steps=  621 RMS= 0.87876E-03 Markov E=    -396.5272480     t=   790098.9
Qu     193641 E=     -392.7582996508 steps=  880 RMS= 0.99386E-03 Markov E=    -396.5272480     t=   790101.9
Qu     193642 E=     -392.0997264101 steps=  821 RMS= 0.91682E-03 Markov E=    -396.5272480     t=   790104.8
Qu     193643 E=     -398.8271072905 steps=  572 RMS= 0.99389E-03 Markov E=    -396.5272480     t=   790106.6
Qu     193644 E=     -390.4791249239 steps=  776 RMS= 0.64013E-03 Markov E=    -398.8271073     t=   790109.3
Qu     193645 E=     -396.5271789099 steps=  527 RMS= 0.92945E-03 Markov E=    -398.8271073     t=   790110.9
Qu     193646 E=     -398.8271104911 steps=  390 RMS= 0.86458E-03 Markov E=    -398.8271073     t=   790112.0
Qu     193647 E=     -390.0124964974 steps=  593 RMS= 0.98646E-03 Markov E=    -398.8271105     t=   790113.9
Qu     193648 E=     -388.8320433325 steps=  953 RMS= 0.65013E-03 Markov E=    -398.8271105     t=   790117.3
Qu     193649 E=     -397.2396308212 steps=  805 RMS= 0.97134E-03 Markov E=    -398.8271105     t=   790120.1
Qu     193650 E=     -390.1440078213 steps=  948 RMS= 0.77986E-03 Markov E=    -398.8271105     t=   790123.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     193651 E=     -398.8271252119 steps=  385 RMS= 0.72453E-03 Markov E=    -398.8271105     t=   790124.6
Qu     193652 E=     -391.5228526182 steps=  433 RMS= 0.99955E-03 Markov E=    -398.8271252     t=   790125.8
Qu     193653 E=     -400.6311740128 steps=  388 RMS= 0.99744E-03 Markov E=    -398.8271252     t=   790126.9
Qu     193654 E=     -395.0882108556 steps=  909 RMS= 0.94380E-03 Markov E=    -400.6311740     t=   790130.1
Qu     193655 E=     -396.2951314904 steps=  526 RMS= 0.64840E-03 Markov E=    -400.6311740     t=   790131.7
Qu     193656 E=     -398.7142356612 steps=  382 RMS= 0.93238E-03 Markov E=    -400.6311740     t=   790132.8
Qu     193657 E=     -390.8708659976 steps=  454 RMS= 0.55618E-03 Markov E=    -400.6311740     t=   790134.1
Qu     193658 E=     2934.1212348490 steps=  776 RMS= 0.89494E-03 Markov E=    -400.6311740     t=   790136.9
Qu     193659 E=     -390.9972739101 steps=  633 RMS= 0.83177E-03 Markov E=    -400.6311740     t=   790138.8
Qu     193660 E=     -397.7336200075 steps=  474 RMS= 0.87744E-03 Markov E=    -400.6311740     t=   790140.2
Qu     193661 E=     -390.1665504389 steps=  790 RMS= 0.54201E-03 Markov E=    -400.6311740     t=   790142.8
Qu     193662 E=     -395.5596787481 steps=  623 RMS= 0.97181E-03 Markov E=    -400.6311740     t=   790144.8
Qu     193663 E=     -391.8091630530 steps=  557 RMS= 0.87771E-03 Markov E=    -400.6311740     t=   790146.5
Qu     193664 E=     -400.6311727959 steps=  351 RMS= 0.98388E-03 Markov E=    -400.6311740     t=   790147.4
Qu     193665 E=     -390.1440031162 steps=  681 RMS= 0.99626E-03 Markov E=    -400.6311728     t=   790149.7
Qu     193666 E=     -389.4591068371 steps=  496 RMS= 0.96833E-03 Markov E=    -400.6311728     t=   790151.2
Qu     193667 E=     -388.0240189183 steps=  663 RMS= 0.99193E-03 Markov E=    -400.6311728     t=   790153.3
Qu     193668 E=     -391.2102616193 steps=  570 RMS= 0.95770E-03 Markov E=    -400.6311728     t=   790155.1
Qu     193669 E=     -398.4251144454 steps=  417 RMS= 0.96089E-03 Markov E=    -400.6311728     t=   790156.2
Qu     193670 E=     -390.1295241049 steps=  460 RMS= 0.88121E-03 Markov E=    -400.6311728     t=   790157.6
Qu     193671 E=     -383.6503955285 steps=  613 RMS= 0.91783E-03 Markov E=    -400.6311728     t=   790159.5
Qu     193672 E=     -390.4790120010 steps=  695 RMS= 0.75678E-03 Markov E=    -400.6311728     t=   790161.8
Qu     193673 E=     -394.8452272164 steps=  686 RMS= 0.91629E-03 Markov E=    -400.6311728     t=   790164.1
Qu     193674 E=     -394.8718729280 steps=  470 RMS= 0.88803E-03 Markov E=    -400.6311728     t=   790165.5
Qu     193675 E=     -397.1266045359 steps=  465 RMS= 0.88119E-03 Markov E=    -400.6311728     t=   790166.8
Qu     193676 E=     -391.3956949476 steps=  910 RMS= 0.83489E-03 Markov E=    -400.6311728     t=   790170.1
Qu     193677 E=     -393.6124959053 steps=  737 RMS= 0.69142E-03 Markov E=    -400.6311728     t=   790172.7
Qu     193678 E=     -395.2208472180 steps=  380 RMS= 0.95057E-03 Markov E=    -400.6311728     t=   790173.7
Qu     193679 E=     -393.9626902672 steps= 1002 RMS= 0.65250E-03 Markov E=    -400.6311728     t=   790177.3
Qu     193680 E=     -400.6311865396 steps=  383 RMS= 0.95991E-03 Markov E=    -400.6311728     t=   790178.4
Qu     193681 E=     -397.0196449538 steps=  584 RMS= 0.91445E-03 Markov E=    -400.6311865     t=   790180.2
Qu     193682 E=     -396.7476204725 steps=  344 RMS= 0.95392E-03 Markov E=    -400.6311865     t=   790181.1
Qu     193683 E=     -398.8271191498 steps=  419 RMS= 0.97222E-03 Markov E=    -400.6311865     t=   790182.3
Qu     193684 E=     -397.4086631106 steps=  346 RMS= 0.69067E-03 Markov E=    -400.6311865     t=   790183.2
Qu     193685 E=     -400.6311892011 steps=  379 RMS= 0.81731E-03 Markov E=    -400.6311865     t=   790184.2
Qu     193686 E=     -398.4251636574 steps=  384 RMS= 0.88701E-03 Markov E=    -400.6311892     t=   790185.3
Qu     193687 E=     -368.6738383814 steps=  488 RMS= 0.97955E-03 Markov E=    -400.6311892     t=   790186.7
Qu     193688 E=     -397.0095574609 steps=  419 RMS= 0.94690E-03 Markov E=    -400.6311892     t=   790187.9
Qu     193689 E=     -388.0235698151 steps=  582 RMS= 0.74832E-03 Markov E=    -400.6311892     t=   790189.7
WARNING - Quench  193690  did not converge
Qu     193690 E=   940730.3330056444 steps=10000 RMS=  7.8134     Markov E=    -400.6311892     t=   790233.4
Qu     193691 E=     -395.5597166316 steps=  547 RMS= 0.99694E-03 Markov E=    -400.6311892     t=   790235.1
Qu     193692 E=     -397.4711551764 steps=  430 RMS= 0.96893E-03 Markov E=    -400.6311892     t=   790236.3
Qu     193693 E=     -398.3717075620 steps=  744 RMS= 0.85406E-03 Markov E=    -400.6311892     t=   790238.9
Qu     193694 E=     -386.0658287977 steps=  516 RMS= 0.97684E-03 Markov E=    -400.6311892     t=   790240.5
Qu     193695 E=     -384.6101114189 steps=  857 RMS= 0.67171E-03 Markov E=    -400.6311892     t=   790243.6
Qu     193696 E=     -400.6311762673 steps=  343 RMS= 0.99732E-03 Markov E=    -400.6311892     t=   790244.5
Qu     193697 E=     -384.6102740907 steps=  625 RMS= 0.92790E-03 Markov E=    -400.6311763     t=   790246.5
Qu     193698 E=     2977.9767436327 steps=  696 RMS= 0.84911E-03 Markov E=    -400.6311763     t=   790248.8
Qu     193699 E=     -389.3080895933 steps=  554 RMS= 0.91894E-03 Markov E=    -400.6311763     t=   790250.6
Qu     193700 E=     -394.7341569901 steps=  432 RMS= 0.84465E-03 Markov E=    -400.6311763     t=   790251.8
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     193701 E=     -400.6311608597 steps=  342 RMS= 0.75834E-03 Markov E=    -400.6311763     t=   790252.7
Qu     193702 E=     -394.7671483346 steps=  540 RMS= 0.83833E-03 Markov E=    -400.6311609     t=   790254.4
Qu     193703 E=     -390.7578803223 steps=  671 RMS= 0.66490E-03 Markov E=    -400.6311609     t=   790256.7
Qu     193704 E=     -390.8708580285 steps=  496 RMS= 0.81644E-03 Markov E=    -400.6311609     t=   790258.2
Qu     193705 E=     -400.6312015453 steps=  424 RMS= 0.52485E-03 Markov E=    -400.6311609     t=   790259.4
Qu     193706 E=     -387.7202414064 steps=  991 RMS= 0.65652E-03 Markov E=    -400.6312015     t=   790262.9
Qu     193707 E=     -401.4259786691 steps=  342 RMS= 0.83205E-03 Markov E=    -400.6312015     t=   790263.8
Qu     193708 E=     -396.8642426880 steps=  445 RMS= 0.70503E-03 Markov E=    -401.4259787     t=   790265.1
Qu     193709 E=     -390.1770770079 steps=  997 RMS= 0.95565E-03 Markov E=    -401.4259787     t=   790268.7
Qu     193710 E=     -395.0818119955 steps=  541 RMS= 0.80786E-03 Markov E=    -401.4259787     t=   790270.3
Qu     193711 E=     -395.5597357002 steps=  539 RMS= 0.88897E-03 Markov E=    -401.4259787     t=   790272.0
Qu     193712 E=     -393.9626900795 steps= 1184 RMS= 0.69011E-03 Markov E=    -401.4259787     t=   790276.4
Qu     193713 E=     -397.2793512991 steps=  799 RMS= 0.89796E-03 Markov E=    -401.4259787     t=   790279.1
Qu     193714 E=     -393.0331704161 steps=  756 RMS= 0.87768E-03 Markov E=    -397.2793513     t=   790281.7
Qu     193715 E=     -397.2792777626 steps=  341 RMS= 0.82085E-03 Markov E=    -397.2793513     t=   790282.5
Qu     193716 E=     -394.8396865753 steps=  398 RMS= 0.81916E-03 Markov E=    -397.2792778     t=   790283.5
Qu     193717 E=     -389.7875166655 steps=  465 RMS= 0.90898E-03 Markov E=    -397.2792778     t=   790284.9
Qu     193718 E=     -395.4447802424 steps=  962 RMS= 0.88365E-03 Markov E=    -397.2792778     t=   790288.3
Qu     193719 E=     -395.4379744029 steps=  584 RMS= 0.82033E-03 Markov E=    -395.4447802     t=   790290.1
Qu     193720 E=     -396.0766349289 steps=  627 RMS= 0.93742E-03 Markov E=    -395.4379744     t=   790292.0
Qu     193721 E=     -394.4325485735 steps=  741 RMS= 0.88080E-03 Markov E=    -396.0766349     t=   790294.5
Qu     193722 E=     -396.5648844512 steps=  810 RMS= 0.45749E-03 Markov E=    -396.0766349     t=   790297.3
Qu     193723 E=     -395.6614772328 steps=  634 RMS= 0.66059E-03 Markov E=    -396.5648845     t=   790299.3
Qu     193724 E=     -396.5647164242 steps=  563 RMS= 0.95964E-03 Markov E=    -396.5648845     t=   790301.1
Qu     193725 E=     -388.2701874967 steps=  603 RMS= 0.94173E-03 Markov E=    -396.5647164     t=   790302.9
Qu     193726 E=     -395.8460659508 steps=  832 RMS= 0.88907E-03 Markov E=    -396.5647164     t=   790305.8
Qu     193727 E=     -397.0062820108 steps=  619 RMS= 0.81351E-03 Markov E=    -395.8460660     t=   790307.7
Qu     193728 E=     -396.8156937647 steps=  730 RMS= 0.93461E-03 Markov E=    -397.0062820     t=   790310.2
Qu     193729 E=     -396.8157085116 steps=  513 RMS= 0.79511E-03 Markov E=    -396.8156938     t=   790311.7
Qu     193730 E=     -396.8156612756 steps=  426 RMS= 0.98299E-03 Markov E=    -396.8157085     t=   790312.9
Qu     193731 E=     -398.1508789615 steps=  731 RMS= 0.83823E-03 Markov E=    -396.8156613     t=   790315.4
Qu     193732 E=     -398.1501502139 steps=  650 RMS= 0.94632E-03 Markov E=    -398.1508790     t=   790317.5
Qu     193733 E=     -398.1506595836 steps=  542 RMS= 0.98718E-03 Markov E=    -398.1501502     t=   790319.2
Qu     193734 E=     -396.8155756272 steps=  564 RMS= 0.95087E-03 Markov E=    -398.1506596     t=   790320.9
Qu     193735 E=     -396.2537086039 steps=  848 RMS= 0.76362E-03 Markov E=    -396.8155756     t=   790323.9
Qu     193736 E=     -396.5034265217 steps=  561 RMS= 0.63638E-03 Markov E=    -396.8155756     t=   790325.7
Qu     193737 E=     -396.5034621941 steps=  515 RMS= 0.66078E-03 Markov E=    -396.5034265     t=   790327.2
Qu     193738 E=     -396.5034604378 steps=  444 RMS= 0.85551E-03 Markov E=    -396.5034622     t=   790328.4
Qu     193739 E=     -396.5033435646 steps=  419 RMS= 0.80596E-03 Markov E=    -396.5034604     t=   790329.6
Qu     193740 E=     -392.3976892220 steps=  609 RMS= 0.60965E-03 Markov E=    -396.5033436     t=   790331.5
Qu     193741 E=     -393.3478014205 steps=  750 RMS= 0.77752E-03 Markov E=    -392.3976892     t=   790334.0
Qu     193742 E=     -393.3477903326 steps=  499 RMS= 0.94855E-03 Markov E=    -393.3478014     t=   790335.4
Qu     193743 E=     -393.3478168409 steps=  870 RMS= 0.87295E-03 Markov E=    -393.3477903     t=   790338.5
Qu     193744 E=     -393.3477875313 steps=  496 RMS= 0.86315E-03 Markov E=    -393.3478168     t=   790339.9
Qu     193745 E=     -393.3478118226 steps=  708 RMS= 0.75212E-03 Markov E=    -393.3477875     t=   790342.2
Qu     193746 E=   146701.9022945328 steps= 5132 RMS= 0.95378E-03 Markov E=    -393.3478118     t=   790364.3
Qu     193747 E=     -393.3477572290 steps=  466 RMS= 0.82675E-03 Markov E=    -393.3478118     t=   790365.6
Qu     193748 E=     -393.3477646350 steps=  487 RMS= 0.85585E-03 Markov E=    -393.3477572     t=   790367.0
Qu     193749 E=     -393.3477656655 steps=  549 RMS= 0.95665E-03 Markov E=    -393.3477646     t=   790368.6
Qu     193750 E=     -390.3664433757 steps=  666 RMS= 0.96889E-03 Markov E=    -393.3477657     t=   790370.7
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     193751 E=     -390.9993936028 steps=  729 RMS= 0.63679E-03 Markov E=    -390.3664434     t=   790373.1
Qu     193752 E=     -390.3639752467 steps=  562 RMS= 0.84689E-03 Markov E=    -390.9993936     t=   790374.8
Qu     193753 E=     -396.2595843652 steps=  809 RMS= 0.82665E-03 Markov E=    -390.3639752     t=   790377.7
Qu     193754 E=     -396.2548273664 steps=  463 RMS= 0.86866E-03 Markov E=    -396.2595844     t=   790379.0
Qu     193755 E=     -394.1837008223 steps=  709 RMS= 0.85324E-03 Markov E=    -396.2548274     t=   790381.4
Qu     193756 E=     -394.1580980776 steps=  804 RMS= 0.96989E-03 Markov E=    -394.1837008     t=   790384.2
Qu     193757 E=     -394.1580820106 steps=  606 RMS= 0.78267E-03 Markov E=    -394.1580981     t=   790386.1
Qu     193758 E=     -392.7509129455 steps=  709 RMS= 0.84770E-03 Markov E=    -394.1580820     t=   790388.5
Qu     193759 E=     -392.7509313433 steps=  745 RMS= 0.93458E-03 Markov E=    -392.7509129     t=   790391.1
Qu     193760 E=     -395.3779253315 steps=  760 RMS= 0.81914E-03 Markov E=    -392.7509313     t=   790393.7
Qu     193761 E=     -391.4828953856 steps=  466 RMS= 0.66816E-03 Markov E=    -395.3779253     t=   790395.0
Qu     193762 E=     -395.1713457537 steps=  396 RMS= 0.68724E-03 Markov E=    -395.3779253     t=   790396.1
Qu     193763 E=     2971.1302912762 steps=  452 RMS= 0.98487E-03 Markov E=    -395.1713458     t=   790397.4
Qu     193764 E=     -395.0666124194 steps=  682 RMS= 0.79019E-03 Markov E=    -395.1713458     t=   790399.6
WARNING - Quench  193765  did not converge
Qu     193765 E=   924611.5846623597 steps=10000 RMS=  1.3314     Markov E=    -395.0666124     t=   790443.5
Qu     193766 E=     -395.0665989511 steps=  461 RMS= 0.89123E-03 Markov E=    -395.0666124     t=   790444.8
Qu     193767 E=     -394.3244397085 steps=  640 RMS= 0.99118E-03 Markov E=    -395.0665990     t=   790446.9
Qu     193768 E=     -395.6845245806 steps=  473 RMS= 0.76287E-03 Markov E=    -395.0665990     t=   790448.3
Qu     193769 E=     -395.6844584933 steps=  345 RMS= 0.93775E-03 Markov E=    -395.6845246     t=   790449.2
Qu     193770 E=     -391.8359599767 steps=  604 RMS= 0.92391E-03 Markov E=    -395.6844585     t=   790451.0
Qu     193771 E=     -395.3101030863 steps=  361 RMS= 0.80160E-03 Markov E=    -395.6844585     t=   790452.0
Qu     193772 E=     -391.4139372212 steps=  395 RMS= 0.86304E-03 Markov E=    -395.3101031     t=   790453.0
Qu     193773 E=     -395.3276946140 steps=  422 RMS= 0.98429E-03 Markov E=    -395.3101031     t=   790454.2
Qu     193774 E=     -395.5775144565 steps=  450 RMS= 0.92572E-03 Markov E=    -395.3276946     t=   790455.5
Qu     193775 E=     -396.1268163989 steps=  409 RMS= 0.94566E-03 Markov E=    -395.5775145     t=   790456.6
Qu     193776 E=     -392.0812946235 steps=  736 RMS= 0.81641E-03 Markov E=    -396.1268164     t=   790459.0
Qu     193777 E=     -396.1268908647 steps=  433 RMS= 0.89850E-03 Markov E=    -396.1268164     t=   790460.2
Qu     193778 E=     -388.5751004686 steps=  855 RMS= 0.66760E-03 Markov E=    -396.1268909     t=   790463.3
Qu     193779 E=     -396.1280311305 steps=  646 RMS= 0.72089E-03 Markov E=    -396.1268909     t=   790465.4
Qu     193780 E=     -396.1269151739 steps=  639 RMS= 0.87515E-03 Markov E=    -396.1280311     t=   790467.4
Qu     193781 E=     -392.2349599757 steps=  687 RMS= 0.78397E-03 Markov E=    -396.1269152     t=   790469.6
Qu     193782 E=     -392.0811486620 steps=  769 RMS= 0.92276E-03 Markov E=    -396.1269152     t=   790472.2
Qu     193783 E=     -397.2050492328 steps=  620 RMS= 0.84336E-03 Markov E=    -396.1269152     t=   790474.2
Qu     193784 E=     -386.4872861742 steps=  898 RMS= 0.69104E-03 Markov E=    -397.2050492     t=   790477.4
WARNING - Quench  193785  did not converge
Qu     193785 E=  1006102.9334298270 steps=10000 RMS=  2.1265     Markov E=    -397.2050492     t=   790521.5
Qu     193786 E=     -393.3910668721 steps=  858 RMS= 0.97685E-03 Markov E=    -397.2050492     t=   790524.5
Qu     193787 E=     -392.6842345005 steps=  508 RMS= 0.95354E-03 Markov E=    -393.3910669     t=   790526.0
Qu     193788 E=     -395.5123850492 steps=  900 RMS= 0.52880E-03 Markov E=    -392.6842345     t=   790529.2
Qu     193789 E=     -394.0418107006 steps=  596 RMS= 0.95999E-03 Markov E=    -395.5123850     t=   790531.1
Qu     193790 E=     -395.5124254995 steps=  448 RMS= 0.86994E-03 Markov E=    -395.5123850     t=   790532.4
Qu     193791 E=     -389.7786547478 steps=  645 RMS= 0.98454E-03 Markov E=    -395.5124255     t=   790534.4
Qu     193792 E=     -390.9086886212 steps=  923 RMS= 0.92869E-03 Markov E=    -395.5124255     t=   790537.6
Qu     193793 E=     -395.8317679218 steps=  761 RMS= 0.89833E-03 Markov E=    -395.5124255     t=   790540.2
Qu     193794 E=     -396.8645549147 steps=  601 RMS= 0.85490E-03 Markov E=    -395.8317679     t=   790542.1
Qu     193795 E=     -397.0759533826 steps=  450 RMS= 0.91193E-03 Markov E=    -396.8645549     t=   790543.4
Qu     193796 E=     -396.8644032865 steps=  655 RMS= 0.97123E-03 Markov E=    -397.0759534     t=   790545.5
Qu     193797 E=     -403.6674747522 steps=  478 RMS= 0.96801E-03 Markov E=    -396.8644033     t=   790547.0
Qu     193798 E=     -403.6674427315 steps=  317 RMS= 0.89786E-03 Markov E=    -403.6674748     t=   790547.8
Qu     193799 E=     -401.2511892502 steps=  396 RMS= 0.63000E-03 Markov E=    -403.6674427     t=   790548.8
Qu     193800 E=     -392.2339969505 steps=  532 RMS= 0.93057E-03 Markov E=    -401.2511893     t=   790550.4
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     193801 E=     -399.9163237850 steps=  447 RMS= 0.89700E-03 Markov E=    -401.2511893     t=   790551.8
Qu     193802 E=     -395.0477021664 steps=  457 RMS= 0.91045E-03 Markov E=    -401.2511893     t=   790553.1
Qu     193803 E=     -388.0134797333 steps=  632 RMS= 0.79805E-03 Markov E=    -401.2511893     t=   790555.1
Qu     193804 E=     -401.9703263935 steps=  443 RMS= 0.91013E-03 Markov E=    -401.2511893     t=   790556.4
Qu     193805 E=     -398.9496075927 steps=  417 RMS= 0.89888E-03 Markov E=    -401.9703264     t=   790557.6
Qu     193806 E=     -403.2876558608 steps=  466 RMS= 0.77122E-03 Markov E=    -401.9703264     t=   790558.9
Qu     193807 E=     -399.0302518306 steps= 1033 RMS= 0.90545E-03 Markov E=    -403.2876559     t=   790562.7
Qu     193808 E=     -403.2876737454 steps=  589 RMS= 0.92345E-03 Markov E=    -403.2876559     t=   790564.6
Qu     193809 E=     -392.1732446590 steps=  559 RMS= 0.60240E-03 Markov E=    -403.2876737     t=   790566.3
Qu     193810 E=     -399.2947893415 steps=  966 RMS= 0.86532E-03 Markov E=    -403.2876737     t=   790569.8
Qu     193811 E=     -403.2876823645 steps=  399 RMS= 0.92142E-03 Markov E=    -403.2876737     t=   790570.9
Qu     193812 E=     -394.2988495269 steps=  445 RMS= 0.92216E-03 Markov E=    -403.2876824     t=   790572.1
Qu     193813 E=     -388.7033530854 steps=  771 RMS= 0.96250E-03 Markov E=    -403.2876824     t=   790574.8
Qu     193814 E=     -397.3396950986 steps=  400 RMS= 0.98687E-03 Markov E=    -403.2876824     t=   790575.9
Qu     193815 E=     -389.9066516536 steps=  488 RMS= 0.84155E-03 Markov E=    -403.2876824     t=   790577.3
Qu     193816 E=     -392.0879198445 steps=  475 RMS= 0.87208E-03 Markov E=    -403.2876824     t=   790578.7
Qu     193817 E=     -403.2876813122 steps=  362 RMS= 0.87962E-03 Markov E=    -403.2876824     t=   790579.6
Qu     193818 E=     -403.2876706639 steps=  318 RMS= 0.98931E-03 Markov E=    -403.2876813     t=   790580.4
Qu     193819 E=     3289.1634780923 steps= 1212 RMS= 0.83795E-03 Markov E=    -403.2876707     t=   790584.9
Qu     193820 E=     -394.2987583564 steps=  359 RMS= 0.98299E-03 Markov E=    -403.2876707     t=   790585.8
Qu     193821 E=     -403.2876823831 steps=  626 RMS= 0.95217E-03 Markov E=    -403.2876707     t=   790587.9
Qu     193822 E=     -393.8517039264 steps=  379 RMS= 0.79015E-03 Markov E=    -403.2876824     t=   790588.9
Qu     193823 E=     -392.1227746353 steps= 1120 RMS= 0.69796E-03 Markov E=    -403.2876824     t=   790593.0
Qu     193824 E=     -400.2864826956 steps=  386 RMS= 0.84114E-03 Markov E=    -403.2876824     t=   790594.1
Qu     193825 E=     -403.2876688155 steps=  377 RMS= 0.93887E-03 Markov E=    -403.2876824     t=   790595.1
Qu     193826 E=     -403.2876856639 steps=  526 RMS= 0.91661E-03 Markov E=    -403.2876688     t=   790596.7
WARNING - Quench  193827  did not converge
Qu     193827 E=  1731306.9031774530 steps=10000 RMS= 0.75653     Markov E=    -403.2876857     t=   790641.9
Qu     193828 E=     -398.2219764277 steps=  574 RMS= 0.97718E-03 Markov E=    -403.2876857     t=   790643.7
Qu     193829 E=     -403.2876838486 steps=  701 RMS= 0.91220E-03 Markov E=    -403.2876857     t=   790646.1
Qu     193830 E=     -403.2876195256 steps=  338 RMS= 0.99944E-03 Markov E=    -403.2876838     t=   790647.0
Qu     193831 E=     -394.2988488317 steps=  468 RMS= 0.87986E-03 Markov E=    -403.2876195     t=   790648.3
Qu     193832 E=     -396.0522455507 steps=  488 RMS= 0.86786E-03 Markov E=    -403.2876195     t=   790649.8
Qu     193833 E=     -401.7353877691 steps=  454 RMS= 0.83294E-03 Markov E=    -403.2876195     t=   790651.1
Qu     193834 E=     -396.0522631332 steps=  451 RMS= 0.88567E-03 Markov E=    -403.2876195     t=   790652.4
Qu     193835 E=     -400.2864812907 steps=  345 RMS= 0.84718E-03 Markov E=    -403.2876195     t=   790653.3
Qu     193836 E=     -398.1835324605 steps=  700 RMS= 0.92347E-03 Markov E=    -403.2876195     t=   790655.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193837  did not converge
Qu     193837 E=   391230.6153044959 steps= 8604 RMS= 0.18116E-01 Markov E=    -403.2876195     t=   790693.9
Qu     193838 E=     -403.3155708223 steps=  543 RMS= 0.99536E-03 Markov E=    -403.2876195     t=   790695.6
Qu     193839 E=     -390.3613387345 steps=  698 RMS= 0.78442E-03 Markov E=    -403.3155708     t=   790697.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193840  did not converge
Qu     193840 E=  1731310.9266636630 steps= 9988 RMS= 0.35602E-01 Markov E=    -403.3155708     t=   790742.9
Qu     193841 E=     -392.4796620462 steps=  526 RMS= 0.88062E-03 Markov E=    -403.3155708     t=   790744.5
Qu     193842 E=     -403.3155707580 steps=  542 RMS= 0.65531E-03 Markov E=    -403.3155708     t=   790746.2
Qu     193843 E=     -401.8045579283 steps=  398 RMS= 0.94052E-03 Markov E=    -403.3155708     t=   790747.3
Qu     193844 E=     -396.5233160956 steps=  720 RMS= 0.84669E-03 Markov E=    -401.8045579     t=   790749.7
Qu     193845 E=     -395.7841507867 steps=  758 RMS= 0.90062E-03 Markov E=    -401.8045579     t=   790752.3
Qu     193846 E=     -401.8045621870 steps=  755 RMS= 0.94502E-03 Markov E=    -401.8045579     t=   790754.9
Qu     193847 E=     -390.3264777462 steps=  505 RMS= 0.94325E-03 Markov E=    -401.8045622     t=   790756.3
Qu     193848 E=     -399.7547589042 steps=  461 RMS= 0.67184E-03 Markov E=    -401.8045622     t=   790757.7
Qu     193849 E=     -399.7541019714 steps=  413 RMS= 0.90790E-03 Markov E=    -399.7547589     t=   790758.8
Qu     193850 E=     -394.6877891695 steps=  492 RMS= 0.74649E-03 Markov E=    -399.7541020     t=   790760.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     193851 E=     -374.1715707872 steps=  745 RMS= 0.93911E-03 Markov E=    -399.7541020     t=   790762.7
Qu     193852 E=     -395.6115018586 steps=  705 RMS= 0.86533E-03 Markov E=    -399.7541020     t=   790765.1
Qu     193853 E=     -388.0468262241 steps=  913 RMS= 0.90880E-03 Markov E=    -399.7541020     t=   790768.3
Qu     193854 E=     -382.4580839752 steps=  715 RMS= 0.90102E-03 Markov E=    -399.7541020     t=   790770.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193855  did not converge
Qu     193855 E=   414424.7025227829 steps= 8072 RMS= 0.36126E-02 Markov E=    -399.7541020     t=   790807.1
Qu     193856 E=     -400.0284601304 steps=  380 RMS= 0.74766E-03 Markov E=    -399.7541020     t=   790808.2
Qu     193857 E=     -397.8583850196 steps=  563 RMS= 0.85988E-03 Markov E=    -400.0284601     t=   790810.0
Qu     193858 E=     -387.7149692953 steps=  740 RMS= 0.96886E-03 Markov E=    -397.8583850     t=   790812.5
Qu     193859 E=     -397.6618596996 steps=  372 RMS= 0.94909E-03 Markov E=    -397.8583850     t=   790813.5
Qu     193860 E=     -383.3385695278 steps=  718 RMS= 0.58616E-03 Markov E=    -397.6618597     t=   790815.8
Qu     193861 E=     -397.4321899738 steps=  513 RMS= 0.79163E-03 Markov E=    -397.6618597     t=   790817.4
Qu     193862 E=     -394.1308302230 steps=  491 RMS= 0.81134E-03 Markov E=    -397.4321900     t=   790818.8
Qu     193863 E=     -399.0176504612 steps=  386 RMS= 0.91144E-03 Markov E=    -397.4321900     t=   790819.9
Qu     193864 E=     -391.9525929856 steps=  706 RMS= 0.92303E-03 Markov E=    -399.0176505     t=   790822.3
Qu     193865 E=     -396.9412710867 steps=  545 RMS= 0.94974E-03 Markov E=    -399.0176505     t=   790823.9
Qu     193866 E=     -389.8975584516 steps=  786 RMS= 0.43610E-03 Markov E=    -399.0176505     t=   790826.7
Qu     193867 E=     -400.4757856790 steps=  377 RMS= 0.92026E-03 Markov E=    -399.0176505     t=   790827.7
Qu     193868 E=     -384.8052968075 steps=  763 RMS= 0.89938E-03 Markov E=    -400.4757857     t=   790830.4
Qu     193869 E=     -400.4758329888 steps=  514 RMS= 0.91466E-03 Markov E=    -400.4757857     t=   790831.9
Qu     193870 E=     -395.7174202081 steps=  488 RMS= 0.93880E-03 Markov E=    -400.4758330     t=   790833.4
Qu     193871 E=     -402.8552430641 steps=  373 RMS= 0.93655E-03 Markov E=    -400.4758330     t=   790834.4
Qu     193872 E=     -390.1181856652 steps=  705 RMS= 0.77564E-03 Markov E=    -402.8552431     t=   790836.7
Qu     193873 E=     -399.4960430438 steps=  690 RMS= 0.93386E-03 Markov E=    -402.8552431     t=   790839.0
Qu     193874 E=     -399.5063998647 steps=  850 RMS= 0.42329E-03 Markov E=    -402.8552431     t=   790842.0
Qu     193875 E=     -403.1677617530 steps=  404 RMS= 0.93227E-03 Markov E=    -402.8552431     t=   790843.1
Qu     193876 E=     -394.2988331390 steps=  484 RMS= 0.97691E-03 Markov E=    -403.1677618     t=   790844.5
Qu     193877 E=     -399.8354818500 steps=  455 RMS= 0.98709E-03 Markov E=    -403.1677618     t=   790845.8
Qu     193878 E=     -400.2881502368 steps=  550 RMS= 0.99351E-03 Markov E=    -403.1677618     t=   790847.5
Qu     193879 E=     -393.7410713310 steps=  802 RMS= 0.82766E-03 Markov E=    -403.1677618     t=   790850.3
Qu     193880 E=     -400.2864789254 steps=  431 RMS= 0.91236E-03 Markov E=    -403.1677618     t=   790851.5
Qu     193881 E=     -403.2876839367 steps=  435 RMS= 0.88232E-03 Markov E=    -403.1677618     t=   790852.8
Qu     193882 E=     -398.1516389520 steps=  461 RMS= 0.98083E-03 Markov E=    -403.2876839     t=   790854.1
Qu     193883 E=     -403.6674398811 steps=  359 RMS= 0.96693E-03 Markov E=    -403.2876839     t=   790855.0
Qu     193884 E=     -402.0840930980 steps=  460 RMS= 0.96789E-03 Markov E=    -403.6674399     t=   790856.3
Qu     193885 E=     -400.0169225905 steps=  364 RMS= 0.95231E-03 Markov E=    -403.6674399     t=   790857.3
Qu     193886 E=     -383.3860115666 steps=  983 RMS= 0.68929E-03 Markov E=    -403.6674399     t=   790860.8
Qu     193887 E=     -390.2117553662 steps=  748 RMS= 0.96054E-03 Markov E=    -403.6674399     t=   790863.4
Qu     193888 E=     -394.1726137489 steps=  456 RMS= 0.97256E-03 Markov E=    -403.6674399     t=   790864.7
Qu     193889 E=     -396.5915517318 steps=  771 RMS= 0.68554E-03 Markov E=    -403.6674399     t=   790867.3
WARNING - Quench  193890  did not converge
Qu     193890 E=  1459942.3781828370 steps=10000 RMS= 0.23754     Markov E=    -403.6674399     t=   790911.5
Qu     193891 E=     -395.1889322816 steps=  440 RMS= 0.98161E-03 Markov E=    -403.6674399     t=   790912.7
Qu     193892 E=     -403.6674600902 steps=  389 RMS= 0.99464E-03 Markov E=    -403.6674399     t=   790913.8
Qu     193893 E=     -391.5523501918 steps=  576 RMS= 0.99439E-03 Markov E=    -403.6674601     t=   790915.5
Qu     193894 E=     -393.2394482866 steps=  883 RMS= 0.95863E-03 Markov E=    -403.6674601     t=   790918.6
Qu     193895 E=     -396.5557636996 steps=  399 RMS= 0.74246E-03 Markov E=    -403.6674601     t=   790919.7
Qu     193896 E=     -399.7826716600 steps=  929 RMS= 0.74512E-03 Markov E=    -403.6674601     t=   790923.0
Qu     193897 E=     -400.1350876686 steps=  331 RMS= 0.79365E-03 Markov E=    -403.6674601     t=   790923.9
Qu     193898 E=     -381.3505515810 steps=  650 RMS= 0.68885E-03 Markov E=    -403.6674601     t=   790925.9
Qu     193899 E=     -403.6674129017 steps=  412 RMS= 0.99665E-03 Markov E=    -403.6674601     t=   790927.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193900  did not converge
Qu     193900 E=   388692.1281942893 steps= 9333 RMS= 0.45547E-01 Markov E=    -403.6674129     t=   790969.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     193901 E=     -403.6674732879 steps=  465 RMS= 0.84630E-03 Markov E=    -403.6674129     t=   790970.8
Qu     193902 E=     -389.2312628980 steps=  863 RMS= 0.90900E-03 Markov E=    -403.6674733     t=   790973.8
Qu     193903 E=     -381.6964032093 steps=  728 RMS= 0.90697E-03 Markov E=    -403.6674733     t=   790976.2
WARNING - Quench  193904  did not converge
Qu     193904 E=   943512.9991954442 steps=10000 RMS=  1.0358     Markov E=    -403.6674733     t=   791021.2
Qu     193905 E=     -391.4795036362 steps=  459 RMS= 0.93181E-03 Markov E=    -403.6674733     t=   791022.4
Qu     193906 E=     -398.7022469851 steps=  461 RMS= 0.90616E-03 Markov E=    -403.6674733     t=   791023.8
Qu     193907 E=     -394.1726185488 steps=  558 RMS= 0.91814E-03 Markov E=    -403.6674733     t=   791025.5
Qu     193908 E=     -385.5213312289 steps=  458 RMS= 0.95863E-03 Markov E=    -403.6674733     t=   791026.8
Qu     193909 E=     -393.2356561521 steps=  687 RMS= 0.96595E-03 Markov E=    -403.6674733     t=   791029.0
Qu     193910 E=     -394.1725918572 steps=  514 RMS= 0.83427E-03 Markov E=    -403.6674733     t=   791030.6
Qu     193911 E=     -403.6674653488 steps=  570 RMS= 0.91349E-03 Markov E=    -403.6674733     t=   791032.4
Qu     193912 E=     -403.6674403718 steps=  392 RMS= 0.97144E-03 Markov E=    -403.6674653     t=   791033.4
Qu     193913 E=     -400.0653664353 steps=  925 RMS= 0.95464E-03 Markov E=    -403.6674404     t=   791036.8
Qu     193914 E=     -397.4770135243 steps=  514 RMS= 0.86536E-03 Markov E=    -403.6674404     t=   791038.3
Qu     193915 E=     -393.7105555067 steps=  417 RMS= 0.75842E-03 Markov E=    -403.6674404     t=   791039.5
Qu     193916 E=     -382.8993902274 steps=  778 RMS= 0.72389E-03 Markov E=    -403.6674404     t=   791042.2
Qu     193917 E=     -394.1725922665 steps=  452 RMS= 0.96316E-03 Markov E=    -403.6674404     t=   791043.5
Qu     193918 E=     -390.5769210917 steps=  709 RMS= 0.94174E-03 Markov E=    -403.6674404     t=   791045.9
Qu     193919 E=     -394.1726275582 steps=  438 RMS= 0.95185E-03 Markov E=    -403.6674404     t=   791047.1
Qu     193920 E=     -394.1726220690 steps=  448 RMS= 0.94998E-03 Markov E=    -403.6674404     t=   791048.4
Qu     193921 E=     -391.5523921254 steps=  854 RMS= 0.87235E-03 Markov E=    -403.6674404     t=   791051.4
Qu     193922 E=     -403.6674782829 steps=  577 RMS= 0.58994E-03 Markov E=    -403.6674404     t=   791053.2
Qu     193923 E=     -396.9891472477 steps=  433 RMS= 0.96785E-03 Markov E=    -403.6674783     t=   791054.4
Qu     193924 E=     -403.6674124475 steps=  316 RMS= 0.88235E-03 Markov E=    -403.6674783     t=   791055.2
Qu     193925 E=     -393.2352104969 steps=  636 RMS= 0.85599E-03 Markov E=    -403.6674124     t=   791057.3
Qu     193926 E=     -397.1347746338 steps=  936 RMS= 0.97764E-03 Markov E=    -403.6674124     t=   791060.6
Qu     193927 E=     -384.7775364384 steps=  598 RMS= 0.89485E-03 Markov E=    -403.6674124     t=   791062.4
Qu     193928 E=     -392.7750713559 steps=  591 RMS= 0.61121E-03 Markov E=    -403.6674124     t=   791064.3
Qu     193929 E=     -403.6674477837 steps=  353 RMS= 0.79795E-03 Markov E=    -403.6674124     t=   791065.2
Qu     193930 E=     -394.1726296265 steps=  406 RMS= 0.67961E-03 Markov E=    -403.6674478     t=   791066.3
Qu     193931 E=     -382.5744545517 steps=  734 RMS= 0.83945E-03 Markov E=    -403.6674478     t=   791068.8
Qu     193932 E=     -403.6674365197 steps=  298 RMS= 0.94027E-03 Markov E=    -403.6674478     t=   791069.6
Qu     193933 E=     -403.6674578237 steps=  538 RMS= 0.92562E-03 Markov E=    -403.6674365     t=   791071.2
Qu     193934 E=     -403.2876679669 steps=  395 RMS= 0.90949E-03 Markov E=    -403.6674578     t=   791072.3
Qu     193935 E=     -395.9197624871 steps=  394 RMS= 0.88974E-03 Markov E=    -403.6674578     t=   791073.4
Qu     193936 E=     -383.8058123692 steps=  783 RMS= 0.79848E-03 Markov E=    -403.6674578     t=   791076.0
Qu     193937 E=     -393.2366430753 steps=  685 RMS= 0.72253E-03 Markov E=    -403.6674578     t=   791078.2
Qu     193938 E=     -403.6674673675 steps=  443 RMS= 0.92635E-03 Markov E=    -403.6674578     t=   791079.5
Qu     193939 E=     -396.3584563891 steps=  377 RMS= 0.91788E-03 Markov E=    -403.6674674     t=   791080.5
Qu     193940 E=     -403.6674602369 steps=  386 RMS= 0.97153E-03 Markov E=    -403.6674674     t=   791081.6
Qu     193941 E=     -393.2352208714 steps=  724 RMS= 0.79988E-03 Markov E=    -403.6674602     t=   791084.0
Qu     193942 E=     -394.1725523495 steps=  556 RMS= 0.91501E-03 Markov E=    -403.6674602     t=   791085.8
WARNING - Quench  193943  did not converge
Qu     193943 E=   970210.9315852983 steps=10000 RMS= 0.47145E-01 Markov E=    -403.6674602     t=   791130.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193944  did not converge
Qu     193944 E=  1458522.4118085230 steps= 8333 RMS= 0.40738E-01 Markov E=    -403.6674602     t=   791167.4
Qu     193945 E=     -399.0303628886 steps=  399 RMS= 0.98304E-03 Markov E=    -403.6674602     t=   791168.5
Qu     193946 E=     -400.1351209079 steps=  366 RMS= 0.95495E-03 Markov E=    -403.6674602     t=   791169.4
Qu     193947 E=     -403.2623137385 steps=  586 RMS= 0.96604E-03 Markov E=    -403.6674602     t=   791171.3
Qu     193948 E=     -394.1726079885 steps=  444 RMS= 0.86705E-03 Markov E=    -403.2623137     t=   791172.5
Qu     193949 E=     -393.7105493667 steps=  476 RMS= 0.78341E-03 Markov E=    -403.2623137     t=   791173.9
Qu     193950 E=     -396.3584441710 steps=  412 RMS= 0.97534E-03 Markov E=    -403.2623137     t=   791175.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     193951 E=     -396.3584543955 steps=  501 RMS= 0.99720E-03 Markov E=    -403.2623137     t=   791176.5
Qu     193952 E=     -401.4899551054 steps=  672 RMS= 0.83836E-03 Markov E=    -403.2623137     t=   791178.8
Qu     193953 E=     -403.6674568552 steps=  475 RMS= 0.94005E-03 Markov E=    -403.2623137     t=   791180.2
Qu     193954 E=     -393.1549547312 steps=  589 RMS= 0.81385E-03 Markov E=    -403.6674569     t=   791182.0
Qu     193955 E=     -402.8552975188 steps=  613 RMS= 0.96266E-03 Markov E=    -403.6674569     t=   791184.0
Qu     193956 E=     -393.9028244957 steps=  505 RMS= 0.99145E-03 Markov E=    -402.8552975     t=   791185.5
Qu     193957 E=     -402.8837532248 steps=  871 RMS= 0.79860E-03 Markov E=    -402.8552975     t=   791188.7
Qu     193958 E=     -402.8552868976 steps=  433 RMS= 0.75480E-03 Markov E=    -402.8837532     t=   791189.9
Qu     193959 E=     -390.4094110264 steps=  891 RMS= 0.79662E-03 Markov E=    -402.8552869     t=   791193.0
Qu     193960 E=     -393.9028291689 steps=  632 RMS= 0.64481E-03 Markov E=    -402.8552869     t=   791195.0
Qu     193961 E=     -397.4959663853 steps=  579 RMS= 0.89922E-03 Markov E=    -402.8552869     t=   791196.9
Qu     193962 E=     -391.7575301162 steps=  524 RMS= 0.88559E-03 Markov E=    -402.8552869     t=   791198.5
Qu     193963 E=     -386.3632075986 steps=  697 RMS= 0.90905E-03 Markov E=    -402.8552869     t=   791200.7
Qu     193964 E=     -399.4960326291 steps=  424 RMS= 0.90964E-03 Markov E=    -402.8552869     t=   791201.9
Qu     193965 E=     -393.9028290109 steps=  517 RMS= 0.99170E-03 Markov E=    -402.8552869     t=   791203.5
Qu     193966 E=     -380.2179346713 steps=  922 RMS= 0.71816E-03 Markov E=    -402.8552869     t=   791206.5
Qu     193967 E=     -384.7996305277 steps=  520 RMS= 0.89743E-03 Markov E=    -402.8552869     t=   791208.0
Qu     193968 E=     -402.7690530265 steps=  353 RMS= 0.86728E-03 Markov E=    -402.8552869     t=   791209.0
Qu     193969 E=     -389.2577145270 steps=  374 RMS= 0.82894E-03 Markov E=    -402.7690530     t=   791209.9
Qu     193970 E=     3281.7763046941 steps=  552 RMS= 0.81279E-03 Markov E=    -402.7690530     t=   791211.6
Qu     193971 E=     -402.7690660750 steps=  636 RMS= 0.83498E-03 Markov E=    -402.7690530     t=   791213.8
Qu     193972 E=     -390.4920001767 steps=  729 RMS= 0.81686E-03 Markov E=    -402.7690661     t=   791216.2
Qu     193973 E=     -398.1516325480 steps=  490 RMS= 0.89170E-03 Markov E=    -402.7690661     t=   791217.6
Qu     193974 E=     -402.7690479704 steps=  263 RMS= 0.81561E-03 Markov E=    -402.7690661     t=   791218.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  193975  did not converge
Qu     193975 E=     -383.8349573342 steps=  991 RMS= 0.18324E-01 Markov E=    -402.7690480     t=   791221.8
Qu     193976 E=     -391.7575381050 steps=  760 RMS= 0.58490E-03 Markov E=    -402.7690480     t=   791224.4
Qu     193977 E=     -397.4959583758 steps=  703 RMS= 0.96077E-03 Markov E=    -402.7690480     t=   791226.8
Qu     193978 E=     -394.2534823403 steps=  517 RMS= 0.99379E-03 Markov E=    -402.7690480     t=   791228.3
Qu     193979 E=     -383.9867629138 steps=  899 RMS= 0.47714E-03 Markov E=    -402.7690480     t=   791231.3
Qu     193980 E=     -398.1521735321 steps=  672 RMS= 0.87294E-03 Markov E=    -402.7690480     t=   791233.5
Qu     193981 E=     -390.0491734792 steps=  834 RMS= 0.99877E-03 Markov E=    -402.7690480     t=   791236.4
Qu     193982 E=     -399.4960700244 steps=  565 RMS= 0.90547E-03 Markov E=    -402.7690480     t=   791238.2
Qu     193983 E=     -393.4100278069 steps=  710 RMS= 0.74979E-03 Markov E=    -402.7690480     t=   791240.5
Qu     193984 E=     -398.1557539616 steps=  717 RMS= 0.98874E-03 Markov E=    -402.7690480     t=   791242.9
Qu     193985 E=     -399.4960592334 steps=  446 RMS= 0.96570E-03 Markov E=    -402.7690480     t=   791244.2
Qu     193986 E=     -396.8007416239 steps=  556 RMS= 0.98508E-03 Markov E=    -402.7690480     t=   791245.9
WARNING - Quench  193987  did not converge
Qu     193987 E=   969208.5892421695 steps=10000 RMS= 0.73195     Markov E=    -402.7690480     t=   791289.5
Qu     193988 E=     -395.2853155652 steps=  806 RMS= 0.81591E-03 Markov E=    -402.7690480     t=   791292.3
Qu     193989 E=     -396.8427782607 steps=  450 RMS= 0.99772E-03 Markov E=    -402.7690480     t=   791293.6
Qu     193990 E=     -396.8007209066 steps=  483 RMS= 0.87600E-03 Markov E=    -402.7690480     t=   791295.0
Qu     193991 E=     -381.3686020632 steps=  836 RMS= 0.51399E-03 Markov E=    -402.7690480     t=   791297.8
Qu     193992 E=     -390.4094163802 steps=  677 RMS= 0.81872E-03 Markov E=    -402.7690480     t=   791300.0
Qu     193993 E=     -384.4956662762 steps=  606 RMS= 0.80160E-03 Markov E=    -402.7690480     t=   791301.9
Qu     193994 E=     -398.2219830498 steps=  520 RMS= 0.86419E-03 Markov E=    -402.7690480     t=   791303.5
Qu     193995 E=     -397.0913852528 steps=  726 RMS= 0.93225E-03 Markov E=    -402.7690480     t=   791306.0
Qu     193996 E=     -402.7690663874 steps=  490 RMS= 0.91994E-03 Markov E=    -402.7690480     t=   791307.4
Qu     193997 E=     -397.7971338779 steps=  458 RMS= 0.87360E-03 Markov E=    -402.7690664     t=   791308.7
WARNING - Quench  193998  did not converge
Qu     193998 E=  1014866.5393821800 steps=10000 RMS= 0.56828     Markov E=    -402.7690664     t=   791351.9
Qu     193999 E=     -402.7690601341 steps=  356 RMS= 0.80597E-03 Markov E=    -402.7690664     t=   791352.9
Qu     194000 E=     -399.4960684055 steps=  613 RMS= 0.95853E-03 Markov E=    -402.7690601     t=   791354.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     194001 E=     -402.8552711878 steps=  695 RMS= 0.91636E-03 Markov E=    -399.4960684     t=   791357.3
Qu     194002 E=     -393.8516963301 steps=  415 RMS= 0.74727E-03 Markov E=    -402.8552712     t=   791358.4
Qu     194003 E=     -393.9027490901 steps=  520 RMS= 0.98963E-03 Markov E=    -402.8552712     t=   791360.0
WARNING - Quench  194004  did not converge
Qu     194004 E=   943517.7709178434 steps=10000 RMS= 0.19762     Markov E=    -402.8552712     t=   791405.2
Qu     194005 E=     -392.4700758563 steps=  573 RMS= 0.92427E-03 Markov E=    -402.8552712     t=   791407.0
Qu     194006 E=     -402.8552511025 steps=  281 RMS= 0.81234E-03 Markov E=    -402.8552712     t=   791407.7
Qu     194007 E=     -399.4959897708 steps=  372 RMS= 0.77136E-03 Markov E=    -402.8552511     t=   791408.6
Qu     194008 E=     -401.3193182845 steps=  331 RMS= 0.95838E-03 Markov E=    -402.8552511     t=   791409.5
Qu     194009 E=     -401.5814764423 steps=  410 RMS= 0.74332E-03 Markov E=    -401.3193183     t=   791410.6
Qu     194010 E=     -396.8698229348 steps=  427 RMS= 0.77449E-03 Markov E=    -401.5814764     t=   791411.8
WARNING - Quench  194011  did not converge
Qu     194011 E=  1731316.2518570570 steps=10000 RMS= 0.58265     Markov E=    -396.8698229     t=   791455.6
Qu     194012 E=     -396.8698274705 steps=  402 RMS= 0.92449E-03 Markov E=    -396.8698229     t=   791456.7
Qu     194013 E=     -396.6130080906 steps=  580 RMS= 0.77724E-03 Markov E=    -396.8698275     t=   791458.5
Qu     194014 E=     -390.6943666553 steps=  526 RMS= 0.92086E-03 Markov E=    -396.8698275     t=   791460.1
WARNING - Quench  194015  did not converge
Qu     194015 E=   970213.3136393783 steps=10000 RMS=  1.9835     Markov E=    -396.8698275     t=   791505.1
Qu     194016 E=     -388.3775907583 steps=  943 RMS= 0.96049E-03 Markov E=    -396.8698275     t=   791508.5
Qu     194017 E=     -398.1517212503 steps=  661 RMS= 0.92221E-03 Markov E=    -396.8698275     t=   791510.6
Qu     194018 E=     -402.7690711225 steps=  802 RMS= 0.69401E-03 Markov E=    -398.1517213     t=   791513.5
Qu     194019 E=     -394.4431859033 steps=  558 RMS= 0.98718E-03 Markov E=    -402.7690711     t=   791515.2
Qu     194020 E=     -396.8007363668 steps=  532 RMS= 0.98160E-03 Markov E=    -402.7690711     t=   791516.9
Qu     194021 E=     -402.7690507257 steps=  329 RMS= 0.95056E-03 Markov E=    -402.7690711     t=   791517.7
Qu     194022 E=     -393.5049145423 steps=  453 RMS= 0.71748E-03 Markov E=    -402.7690507     t=   791519.0
Qu     194023 E=     -399.5945312946 steps=  393 RMS= 0.70895E-03 Markov E=    -402.7690507     t=   791520.1
Qu     194024 E=     -397.5620063910 steps=  511 RMS= 0.95453E-03 Markov E=    -402.7690507     t=   791521.6
Qu     194025 E=     -402.8552820110 steps=  368 RMS= 0.97161E-03 Markov E=    -402.7690507     t=   791522.6
Qu     194026 E=     -402.8552681840 steps=  323 RMS= 0.98053E-03 Markov E=    -402.8552820     t=   791523.4
Qu     194027 E=     -398.1515918581 steps=  460 RMS= 0.88148E-03 Markov E=    -402.8552682     t=   791524.7
Qu     194028 E=     -391.2337485875 steps=  456 RMS= 0.71802E-03 Markov E=    -402.8552682     t=   791526.0
Qu     194029 E=     -385.6282439708 steps=  715 RMS= 0.87685E-03 Markov E=    -402.8552682     t=   791528.4
Qu     194030 E=     -391.9525898115 steps=  609 RMS= 0.91680E-03 Markov E=    -402.8552682     t=   791530.4
Qu     194031 E=     -393.4699518711 steps=  783 RMS= 0.98961E-03 Markov E=    -402.8552682     t=   791533.1
Qu     194032 E=     -402.8552165900 steps=  763 RMS= 0.99509E-03 Markov E=    -402.8552682     t=   791535.8
Qu     194033 E=     -394.4431491215 steps=  664 RMS= 0.88367E-03 Markov E=    -402.8552166     t=   791538.1
Qu     194034 E=     -398.0727084582 steps=  414 RMS= 0.70606E-03 Markov E=    -402.8552166     t=   791539.2
Qu     194035 E=     -399.4960699471 steps=  473 RMS= 0.95634E-03 Markov E=    -402.8552166     t=   791540.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194036  did not converge
Qu     194036 E=   430540.3719952740 steps= 7485 RMS= 0.97921E-02 Markov E=    -402.8552166     t=   791573.7
Qu     194037 E=     -395.2604209075 steps=  751 RMS= 0.94858E-03 Markov E=    -402.8552166     t=   791576.3
Qu     194038 E=     -401.3193253795 steps=  441 RMS= 0.86735E-03 Markov E=    -402.8552166     t=   791577.5
Qu     194039 E=     -398.7148505812 steps=  463 RMS= 0.81135E-03 Markov E=    -401.3193254     t=   791578.9
Qu     194040 E=     -401.3380895445 steps=  756 RMS= 0.97250E-03 Markov E=    -401.3193254     t=   791581.5
Qu     194041 E=     -401.3193109867 steps=  341 RMS= 0.98293E-03 Markov E=    -401.3380895     t=   791582.4
Qu     194042 E=     -396.9771068813 steps=  507 RMS= 0.89218E-03 Markov E=    -401.3193110     t=   791583.9
Qu     194043 E=     -401.3193300529 steps=  565 RMS= 0.64057E-03 Markov E=    -401.3193110     t=   791585.7
Qu     194044 E=     -401.4543039754 steps=  410 RMS= 0.95553E-03 Markov E=    -401.3193301     t=   791586.8
Qu     194045 E=     -382.0804571075 steps=  553 RMS= 0.98418E-03 Markov E=    -401.4543040     t=   791588.6
Qu     194046 E=     -387.2042997056 steps=  796 RMS= 0.94971E-03 Markov E=    -401.4543040     t=   791591.3
Qu     194047 E=     -401.4543318641 steps=  343 RMS= 0.69271E-03 Markov E=    -401.4543040     t=   791592.2
Qu     194048 E=     -398.9983218678 steps=  416 RMS= 0.97456E-03 Markov E=    -401.4543319     t=   791593.3
Qu     194049 E=     -395.3198432871 steps=  448 RMS= 0.73643E-03 Markov E=    -398.9983219     t=   791594.6
Qu     194050 E=     -392.1522856977 steps=  802 RMS= 0.84672E-03 Markov E=    -398.9983219     t=   791597.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     194051 E=     -392.5177101326 steps=  574 RMS= 0.99051E-03 Markov E=    -398.9983219     t=   791599.2
Qu     194052 E=     -396.6051023876 steps=  726 RMS= 0.94544E-03 Markov E=    -398.9983219     t=   791601.7
Qu     194053 E=     -396.6052664825 steps=  452 RMS= 0.98276E-03 Markov E=    -396.6051024     t=   791603.0
Qu     194054 E=     -393.5117874988 steps=  815 RMS= 0.85740E-03 Markov E=    -396.6052665     t=   791605.8
Qu     194055 E=     -396.1080897720 steps=  440 RMS= 0.93473E-03 Markov E=    -396.6052665     t=   791607.0
Qu     194056 E=     -397.1687215025 steps=  492 RMS= 0.98432E-03 Markov E=    -396.6052665     t=   791608.5
Qu     194057 E=     -391.5974452832 steps=  798 RMS= 0.67763E-03 Markov E=    -397.1687215     t=   791611.2
Qu     194058 E=     -381.7309323033 steps=  710 RMS= 0.79476E-03 Markov E=    -397.1687215     t=   791613.6
Qu     194059 E=     -397.1687251776 steps=  374 RMS= 0.93113E-03 Markov E=    -397.1687215     t=   791614.6
Qu     194060 E=     -396.5039751504 steps=  618 RMS= 0.87265E-03 Markov E=    -397.1687252     t=   791616.6
Qu     194061 E=     -395.2833995995 steps=  672 RMS= 0.93638E-03 Markov E=    -396.5039752     t=   791618.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194062  did not converge
Qu     194062 E=     -384.3618565768 steps=  990 RMS= 0.26517     Markov E=    -395.2833996     t=   791622.5
Qu     194063 E=     -395.2833974379 steps=  463 RMS= 0.91253E-03 Markov E=    -395.2833996     t=   791623.9
Qu     194064 E=     -390.0407633740 steps=  688 RMS= 0.85406E-03 Markov E=    -395.2833974     t=   791626.2
Qu     194065 E=     -395.2833494003 steps=  403 RMS= 0.90524E-03 Markov E=    -395.2833974     t=   791627.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194066  did not converge
Qu     194066 E=     -385.4046883121 steps=  988 RMS= 0.19768E-02 Markov E=    -395.2833494     t=   791630.9
Qu     194067 E=     -395.2833815531 steps=  340 RMS= 0.88535E-03 Markov E=    -395.2833494     t=   791631.8
Qu     194068 E=     -392.3020646711 steps=  436 RMS= 0.96343E-03 Markov E=    -395.2833816     t=   791633.0
Qu     194069 E=     -387.2941691619 steps=  746 RMS= 0.89309E-03 Markov E=    -395.2833816     t=   791635.6
Qu     194070 E=     -385.8921505443 steps=  683 RMS= 0.86241E-03 Markov E=    -395.2833816     t=   791637.9
Qu     194071 E=     -395.3185167605 steps=  366 RMS= 0.98044E-03 Markov E=    -395.2833816     t=   791638.9
Qu     194072 E=     -386.5730071969 steps=  456 RMS= 0.93047E-03 Markov E=    -395.3185168     t=   791640.2
Qu     194073 E=     -394.8734794182 steps=  345 RMS= 0.76889E-03 Markov E=    -395.3185168     t=   791641.1
Qu     194074 E=     -394.8734820578 steps=  441 RMS= 0.66872E-03 Markov E=    -394.8734794     t=   791642.3
Qu     194075 E=     -394.8734583153 steps=  379 RMS= 0.90408E-03 Markov E=    -394.8734821     t=   791643.3
Qu     194076 E=     -377.5130844762 steps=  525 RMS= 0.97035E-03 Markov E=    -394.8734583     t=   791644.9
Qu     194077 E=     -372.7088984536 steps=  948 RMS= 0.96325E-03 Markov E=    -394.8734583     t=   791648.5
Qu     194078 E=     -388.5074138481 steps=  945 RMS= 0.90685E-03 Markov E=    -394.8734583     t=   791652.0
Qu     194079 E=     -390.6132303586 steps=  738 RMS= 0.99497E-03 Markov E=    -394.8734583     t=   791654.5
Qu     194080 E=     -394.8734712735 steps=  339 RMS= 0.70033E-03 Markov E=    -394.8734583     t=   791655.4
Qu     194081 E=     -394.8734817455 steps=  500 RMS= 0.82258E-03 Markov E=    -394.8734713     t=   791656.9
Qu     194082 E=     -394.8734148863 steps=  332 RMS= 0.97318E-03 Markov E=    -394.8734817     t=   791657.7
Qu     194083 E=     -393.6187451028 steps=  445 RMS= 0.90087E-03 Markov E=    -394.8734149     t=   791658.9
Qu     194084 E=     -394.6242984975 steps=  758 RMS= 0.82567E-03 Markov E=    -394.8734149     t=   791661.5
Qu     194085 E=     -381.4781356160 steps=  743 RMS= 0.82708E-03 Markov E=    -394.8734149     t=   791664.0
Qu     194086 E=     -395.8421009206 steps=  429 RMS= 0.68504E-03 Markov E=    -394.8734149     t=   791665.2
Qu     194087 E=     -397.8617717357 steps=  548 RMS= 0.84826E-03 Markov E=    -395.8421009     t=   791666.9
Qu     194088 E=     -395.5210654402 steps=  558 RMS= 0.89287E-03 Markov E=    -397.8617717     t=   791668.7
Qu     194089 E=     -397.8617646020 steps=  445 RMS= 0.77542E-03 Markov E=    -397.8617717     t=   791670.0
Qu     194090 E=     -398.5626659308 steps=  465 RMS= 0.92831E-03 Markov E=    -397.8617646     t=   791671.3
Qu     194091 E=     -398.5626318296 steps=  375 RMS= 0.95180E-03 Markov E=    -398.5626659     t=   791672.3
Qu     194092 E=     -384.3267966645 steps=  678 RMS= 0.94726E-03 Markov E=    -398.5626318     t=   791674.6
Qu     194093 E=     -393.2557133847 steps=  552 RMS= 0.93114E-03 Markov E=    -398.5626318     t=   791676.3
Qu     194094 E=     -398.5625687724 steps=  306 RMS= 0.79178E-03 Markov E=    -398.5626318     t=   791677.1
Qu     194095 E=     -394.7832752770 steps=  445 RMS= 0.94106E-03 Markov E=    -398.5625688     t=   791678.3
Qu     194096 E=     -398.5626650055 steps=  599 RMS= 0.86652E-03 Markov E=    -398.5625688     t=   791680.3
Qu     194097 E=     -398.9899078483 steps=  460 RMS= 0.71453E-03 Markov E=    -398.5626650     t=   791681.7
Qu     194098 E=     -398.5626392519 steps=  417 RMS= 0.87675E-03 Markov E=    -398.9899078     t=   791682.9
Qu     194099 E=     -398.2435022372 steps=  467 RMS= 0.92009E-03 Markov E=    -398.5626393     t=   791684.3
Qu     194100 E=     -391.8463384934 steps=  866 RMS= 0.82515E-03 Markov E=    -398.5626393     t=   791687.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     194101 E=     -398.8630620656 steps=  510 RMS= 0.86281E-03 Markov E=    -398.5626393     t=   791689.0
Qu     194102 E=     -398.8630667419 steps=  437 RMS= 0.83776E-03 Markov E=    -398.8630621     t=   791690.3
Qu     194103 E=     -383.0606277099 steps=  718 RMS= 0.92415E-03 Markov E=    -398.8630667     t=   791692.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194104  did not converge
Qu     194104 E=   554459.8992645923 steps= 7356 RMS= 0.75763E-02 Markov E=    -398.8630667     t=   791725.4
Qu     194105 E=     -387.5501018627 steps=  451 RMS= 0.93196E-03 Markov E=    -398.8630667     t=   791726.7
Qu     194106 E=     -399.2917815697 steps=  758 RMS= 0.87540E-03 Markov E=    -398.8630667     t=   791729.4
Qu     194107 E=     -397.7592360972 steps=  898 RMS= 0.96909E-03 Markov E=    -399.2917816     t=   791732.7
Qu     194108 E=     -397.7592995623 steps=  541 RMS= 0.59953E-03 Markov E=    -397.7592361     t=   791734.3
Qu     194109 E=     -385.0733235247 steps=  854 RMS= 0.90914E-03 Markov E=    -397.7592996     t=   791737.3
Qu     194110 E=     -398.2162475722 steps=  477 RMS= 0.94065E-03 Markov E=    -397.7592996     t=   791738.7
Qu     194111 E=     -395.5176147788 steps= 1350 RMS= 0.95194E-03 Markov E=    -398.2162476     t=   791743.8
Qu     194112 E=     -397.7592757103 steps=  553 RMS= 0.94023E-03 Markov E=    -398.2162476     t=   791745.6
Qu     194113 E=     -397.7592623527 steps=  646 RMS= 0.83002E-03 Markov E=    -397.7592757     t=   791747.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194114  did not converge
Qu     194114 E=     -384.4284842903 steps=  991 RMS= 0.20986     Markov E=    -397.7592624     t=   791751.3
Qu     194115 E=     -397.7592820596 steps=  431 RMS= 0.76659E-03 Markov E=    -397.7592624     t=   791752.5
Qu     194116 E=     -382.0057238524 steps=  746 RMS= 0.52946E-03 Markov E=    -397.7592821     t=   791754.9
Qu     194117 E=     -389.1063019751 steps=  768 RMS= 0.87201E-03 Markov E=    -397.7592821     t=   791757.5
Qu     194118 E=     -397.7592862803 steps=  695 RMS= 0.97490E-03 Markov E=    -397.7592821     t=   791759.9
Qu     194119 E=     -383.2260043321 steps=  859 RMS= 0.90015E-03 Markov E=    -397.7592863     t=   791762.9
Qu     194120 E=     -389.1063229119 steps=  668 RMS= 0.95537E-03 Markov E=    -397.7592863     t=   791765.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194121  did not converge
Qu     194121 E=     -392.7197197007 steps=  994 RMS= 0.78515E-01 Markov E=    -397.7592863     t=   791768.9
Qu     194122 E=     -397.7592897067 steps=  433 RMS= 0.93199E-03 Markov E=    -397.7592863     t=   791770.2
Qu     194123 E=     -397.2159947337 steps=  683 RMS= 0.84049E-03 Markov E=    -397.7592897     t=   791772.5
Qu     194124 E=     -396.3182635975 steps=  741 RMS= 0.61758E-03 Markov E=    -397.7592897     t=   791775.0
Qu     194125 E=     -397.7592470689 steps=  493 RMS= 0.88094E-03 Markov E=    -397.7592897     t=   791776.5
Qu     194126 E=     -398.2163078612 steps=  434 RMS= 0.80257E-03 Markov E=    -397.7592471     t=   791777.7
Qu     194127 E=     -371.0394830942 steps=  866 RMS= 0.77330E-03 Markov E=    -398.2163079     t=   791780.6
WARNING - Quench  194128  did not converge
Qu     194128 E=   390443.6423279942 steps=10000 RMS= 0.85143     Markov E=    -398.2163079     t=   791823.6
Qu     194129 E=     -398.2163184316 steps=  543 RMS= 0.88611E-03 Markov E=    -398.2163079     t=   791825.3
Qu     194130 E=     -398.3965279803 steps=  364 RMS= 0.93790E-03 Markov E=    -398.2163184     t=   791826.2
Qu     194131 E=     -398.3965459586 steps=  483 RMS= 0.98980E-03 Markov E=    -398.3965280     t=   791827.7
WARNING - Quench  194132  did not converge
Qu     194132 E=   600191.0877938106 steps=10000 RMS= 0.29537     Markov E=    -398.3965460     t=   791871.8
Qu     194133 E=     -397.7307149513 steps=  772 RMS= 0.63775E-03 Markov E=    -398.3965460     t=   791874.4
Qu     194134 E=     -397.4114752038 steps=  298 RMS= 0.94877E-03 Markov E=    -397.7307150     t=   791875.1
Qu     194135 E=     -396.7751749829 steps=  483 RMS= 0.86497E-03 Markov E=    -397.4114752     t=   791876.6
Qu     194136 E=     -384.4522491303 steps=  460 RMS= 0.95030E-03 Markov E=    -397.4114752     t=   791877.9
Qu     194137 E=     -397.0936621959 steps=  540 RMS= 0.92353E-03 Markov E=    -397.4114752     t=   791879.5
Qu     194138 E=     -383.8113737679 steps=  774 RMS= 0.82434E-03 Markov E=    -397.0936622     t=   791882.2
Qu     194139 E=     -384.4522179735 steps=  445 RMS= 0.90587E-03 Markov E=    -397.0936622     t=   791883.4
Qu     194140 E=     -384.0276200620 steps=  508 RMS= 0.97658E-03 Markov E=    -397.0936622     t=   791885.0
Qu     194141 E=     -378.2333816011 steps=  710 RMS= 0.64369E-03 Markov E=    -397.0936622     t=   791887.4
Qu     194142 E=     -388.1091239670 steps=  410 RMS= 0.57022E-03 Markov E=    -397.0936622     t=   791888.6
Qu     194143 E=     -384.0299380055 steps=  607 RMS= 0.86613E-03 Markov E=    -397.0936622     t=   791890.5
Qu     194144 E=     -397.6687086810 steps=  640 RMS= 0.80831E-03 Markov E=    -397.0936622     t=   791892.6
Qu     194145 E=     -387.1210673690 steps=  749 RMS= 0.97631E-03 Markov E=    -397.6687087     t=   791895.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194146  did not converge
Qu     194146 E=     -381.3261576532 steps=  995 RMS= 0.72679E-01 Markov E=    -397.6687087     t=   791898.6
Qu     194147 E=     -386.9628606066 steps=  690 RMS= 0.78752E-03 Markov E=    -397.6687087     t=   791900.9
Qu     194148 E=     -380.2050391351 steps=  864 RMS= 0.86683E-03 Markov E=    -397.6687087     t=   791903.9
Qu     194149 E=     -402.0701100381 steps=  555 RMS= 0.86130E-03 Markov E=    -397.6687087     t=   791905.6
Qu     194150 E=     -401.4375710244 steps=  647 RMS= 0.97964E-03 Markov E=    -402.0701100     t=   791907.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     194151 E=     -402.7242807675 steps=  360 RMS= 0.92486E-03 Markov E=    -401.4375710     t=   791908.7
Qu     194152 E=     -402.7243537531 steps=  767 RMS= 0.95165E-03 Markov E=    -402.7242808     t=   791911.3
Qu     194153 E=     -402.7244056126 steps=  430 RMS= 0.95253E-03 Markov E=    -402.7243538     t=   791912.5
Qu     194154 E=     -391.6721388758 steps=  609 RMS= 0.65933E-03 Markov E=    -402.7244056     t=   791914.5
Qu     194155 E=     -371.2320368339 steps=  785 RMS= 0.81284E-03 Markov E=    -402.7244056     t=   791917.2
Qu     194156 E=     -389.0118747701 steps=  801 RMS= 0.75551E-03 Markov E=    -402.7244056     t=   791920.0
Qu     194157 E=     -403.0906285936 steps=  444 RMS= 0.82612E-03 Markov E=    -402.7244056     t=   791921.3
Qu     194158 E=     -390.3157841970 steps=  547 RMS= 0.74707E-03 Markov E=    -403.0906286     t=   791923.0
Qu     194159 E=     -403.0905982310 steps=  298 RMS= 0.88085E-03 Markov E=    -403.0906286     t=   791923.7
Qu     194160 E=     -403.7134307206 steps=  363 RMS= 0.96764E-03 Markov E=    -403.0905982     t=   791924.7
Qu     194161 E=     -389.7078562216 steps=  802 RMS= 0.73154E-03 Markov E=    -403.7134307     t=   791927.5
Qu     194162 E=     -386.1210268495 steps=  645 RMS= 0.98000E-03 Markov E=    -403.7134307     t=   791929.6
Qu     194163 E=     -402.7244122496 steps=  455 RMS= 0.84174E-03 Markov E=    -403.7134307     t=   791930.9
Qu     194164 E=     -389.4116898492 steps=  746 RMS= 0.74267E-03 Markov E=    -402.7244122     t=   791933.4
Qu     194165 E=     -402.7536192447 steps=  468 RMS= 0.93438E-03 Markov E=    -402.7244122     t=   791934.7
Qu     194166 E=     -402.7244019163 steps=  499 RMS= 0.91971E-03 Markov E=    -402.7536192     t=   791936.2
Qu     194167 E=     -402.7243804969 steps=  497 RMS= 0.89998E-03 Markov E=    -402.7244019     t=   791937.6
Qu     194168 E=     -395.8769840198 steps=  508 RMS= 0.91620E-03 Markov E=    -402.7243805     t=   791939.2
Qu     194169 E=     -393.3597127782 steps=  459 RMS= 0.85933E-03 Markov E=    -402.7243805     t=   791940.5
Qu     194170 E=     -398.7259246577 steps=  615 RMS= 0.82082E-03 Markov E=    -402.7243805     t=   791942.4
Qu     194171 E=     6940.7488104559 steps=  929 RMS= 0.93435E-03 Markov E=    -402.7243805     t=   791945.8
Qu     194172 E=     -380.8470860531 steps=  815 RMS= 0.96501E-03 Markov E=    -402.7243805     t=   791948.4
Qu     194173 E=     -394.1581475378 steps=  555 RMS= 0.98594E-03 Markov E=    -402.7243805     t=   791950.1
Qu     194174 E=     -402.7243840462 steps=  404 RMS= 0.94810E-03 Markov E=    -402.7243805     t=   791951.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194175  did not converge
Qu     194175 E=     -387.7965602272 steps=  991 RMS= 0.32665     Markov E=    -402.7243840     t=   791954.9
Qu     194176 E=     -394.8893122569 steps=  594 RMS= 0.97994E-03 Markov E=    -402.7243840     t=   791956.9
Qu     194177 E=     -389.6302913158 steps=  673 RMS= 0.86982E-03 Markov E=    -402.7243840     t=   791959.1
Qu     194178 E=     -402.7244102502 steps=  480 RMS= 0.97836E-03 Markov E=    -402.7243840     t=   791960.5
Qu     194179 E=     -402.7243969370 steps=  440 RMS= 0.92678E-03 Markov E=    -402.7244103     t=   791961.7
Qu     194180 E=     -402.7244098583 steps=  458 RMS= 0.92305E-03 Markov E=    -402.7243969     t=   791963.1
Qu     194181 E=     -402.2014263209 steps=  356 RMS= 0.76153E-03 Markov E=    -402.7244099     t=   791964.0
Qu     194182 E=     -402.7243968590 steps=  342 RMS= 0.87212E-03 Markov E=    -402.7244099     t=   791964.9
Qu     194183 E=     -402.3781996891 steps=  495 RMS= 0.63566E-03 Markov E=    -402.7243969     t=   791966.3
Qu     194184 E=     -402.3781974870 steps=  433 RMS= 0.90500E-03 Markov E=    -402.3781997     t=   791967.5
Qu     194185 E=     -401.0208267091 steps=  689 RMS= 0.79503E-03 Markov E=    -402.3781975     t=   791969.8
Qu     194186 E=     -393.2781698159 steps=  881 RMS= 0.82011E-03 Markov E=    -402.3781975     t=   791972.9
Qu     194187 E=     -393.6468124018 steps=  682 RMS= 0.85157E-03 Markov E=    -402.3781975     t=   791975.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194188  did not converge
Qu     194188 E=   554342.8080004930 steps= 7148 RMS= 0.67815E-02 Markov E=    -402.3781975     t=   792006.7
Qu     194189 E=     -402.3781883417 steps=  380 RMS= 0.85136E-03 Markov E=    -402.3781975     t=   792007.7
Qu     194190 E=     -401.9320139559 steps=  567 RMS= 0.99307E-03 Markov E=    -402.3781883     t=   792009.5
Qu     194191 E=     -401.9320143668 steps=  552 RMS= 0.92921E-03 Markov E=    -401.9320140     t=   792011.2
Qu     194192 E=     -401.9319878815 steps=  376 RMS= 0.92973E-03 Markov E=    -401.9320144     t=   792012.2
Qu     194193 E=     -401.9320103693 steps=  415 RMS= 0.90283E-03 Markov E=    -401.9319879     t=   792013.4
Qu     194194 E=     -401.9320182990 steps=  531 RMS= 0.74384E-03 Markov E=    -401.9320104     t=   792015.0
Qu     194195 E=     -401.9320138649 steps=  422 RMS= 0.80614E-03 Markov E=    -401.9320183     t=   792016.1
Qu     194196 E=     -401.9320086035 steps=  483 RMS= 0.81240E-03 Markov E=    -401.9320139     t=   792017.5
Qu     194197 E=     -401.9320085201 steps=  492 RMS= 0.98384E-03 Markov E=    -401.9320086     t=   792019.0
Qu     194198 E=     -401.9348201743 steps=  673 RMS= 0.87741E-03 Markov E=    -401.9320085     t=   792021.2
Qu     194199 E=     -401.9320200403 steps=  670 RMS= 0.99543E-03 Markov E=    -401.9348202     t=   792023.5
Qu     194200 E=     -395.5650037994 steps=  529 RMS= 0.60719E-03 Markov E=    -401.9320200     t=   792025.1
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     194201 E=     -401.9319960926 steps=  384 RMS= 0.90755E-03 Markov E=    -401.9320200     t=   792026.2
Qu     194202 E=     -397.4839673115 steps=  628 RMS= 0.85672E-03 Markov E=    -401.9319961     t=   792028.2
Qu     194203 E=     -387.8297338570 steps=  681 RMS= 0.83106E-03 Markov E=    -401.9319961     t=   792030.5
Qu     194204 E=     -401.9320129005 steps=  500 RMS= 0.89522E-03 Markov E=    -401.9319961     t=   792032.0
Qu     194205 E=     -401.9320241573 steps=  502 RMS= 0.96524E-03 Markov E=    -401.9320129     t=   792033.5
Qu     194206 E=     -401.9320215701 steps=  439 RMS= 0.86859E-03 Markov E=    -401.9320242     t=   792034.8
Qu     194207 E=     -383.9556649270 steps=  781 RMS= 0.98159E-03 Markov E=    -401.9320216     t=   792037.4
Qu     194208 E=     -396.6312967104 steps=  782 RMS= 0.94286E-03 Markov E=    -401.9320216     t=   792040.1
Qu     194209 E=     -398.7149858837 steps=  730 RMS= 0.69494E-03 Markov E=    -401.9320216     t=   792042.7
Qu     194210 E=     -394.6249677719 steps=  445 RMS= 0.95341E-03 Markov E=    -401.9320216     t=   792043.9
Qu     194211 E=     -401.9320157521 steps=  437 RMS= 0.89568E-03 Markov E=    -401.9320216     t=   792045.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194212  did not converge
Qu     194212 E=   554464.1915844704 steps= 7788 RMS= 0.97864E-02 Markov E=    -401.9320158     t=   792079.5
Qu     194213 E=     -401.9320071998 steps=  462 RMS= 0.87846E-03 Markov E=    -401.9320158     t=   792080.8
Qu     194214 E=     -396.3811701861 steps= 1295 RMS= 0.91203E-03 Markov E=    -401.9320072     t=   792085.6
Qu     194215 E=     -387.8971705392 steps= 1069 RMS= 0.92479E-03 Markov E=    -401.9320072     t=   792089.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194216  did not converge
Qu     194216 E=   555540.8651728383 steps=  164 RMS=  803.20     Markov E=    -401.9320072     t=   792090.3
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     194217 E=     -397.6033335547 steps=  704 RMS= 0.78364E-03 Markov E=    -401.9320072     t=   792092.8
Qu     194218 E=     -401.9320018731 steps=  374 RMS= 0.90742E-03 Markov E=    -401.9320072     t=   792093.7
Qu     194219 E=     2984.9463029330 steps=  744 RMS= 0.82458E-03 Markov E=    -401.9320019     t=   792096.2
Qu     194220 E=     -401.9320006041 steps=  459 RMS= 0.94453E-03 Markov E=    -401.9320019     t=   792097.5
Qu     194221 E=     -384.9307518536 steps=  981 RMS= 0.97721E-03 Markov E=    -401.9320006     t=   792100.9
Qu     194222 E=     -401.9319526876 steps=  551 RMS= 0.92067E-03 Markov E=    -401.9320006     t=   792102.6
Qu     194223 E=     -396.2653186419 steps=  815 RMS= 0.98444E-03 Markov E=    -401.9319527     t=   792105.4
Qu     194224 E=     -401.8239853676 steps=  336 RMS= 0.82793E-03 Markov E=    -401.9319527     t=   792106.3
Qu     194225 E=     -396.8284106719 steps=  504 RMS= 0.91403E-03 Markov E=    -401.8239854     t=   792107.8
Qu     194226 E=     -400.9429471542 steps=  614 RMS= 0.86681E-03 Markov E=    -401.8239854     t=   792109.8
Qu     194227 E=     -402.2013996524 steps=  417 RMS= 0.84175E-03 Markov E=    -400.9429472     t=   792111.0
Qu     194228 E=     -402.2014290975 steps=  680 RMS= 0.75492E-03 Markov E=    -402.2013997     t=   792113.2
Qu     194229 E=     -402.2014325498 steps=  412 RMS= 0.93700E-03 Markov E=    -402.2014291     t=   792114.4
Qu     194230 E=     -402.2014217638 steps=  396 RMS= 0.98601E-03 Markov E=    -402.2014325     t=   792115.4
Qu     194231 E=     -390.5614697336 steps=  526 RMS= 0.96839E-03 Markov E=    -402.2014218     t=   792117.0
Qu     194232 E=     -387.1537589262 steps=  606 RMS= 0.80625E-03 Markov E=    -402.2014218     t=   792119.0
Qu     194233 E=     -401.5055378562 steps=  575 RMS= 0.96025E-03 Markov E=    -402.2014218     t=   792120.8
Qu     194234 E=     -376.3394330260 steps=  961 RMS= 0.79375E-03 Markov E=    -402.2014218     t=   792124.3
Qu     194235 E=     -402.2014266140 steps=  444 RMS= 0.87351E-03 Markov E=    -402.2014218     t=   792125.6
Qu     194236 E=     -388.4887615425 steps=  597 RMS= 0.95873E-03 Markov E=    -402.2014266     t=   792127.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194237  did not converge
Qu     194237 E=     -391.8116924060 steps=  994 RMS= 0.63114E-02 Markov E=    -402.2014266     t=   792131.1
Qu     194238 E=     -402.2014441445 steps=  489 RMS= 0.82855E-03 Markov E=    -402.2014266     t=   792132.5
Qu     194239 E=     -393.2965468429 steps=  508 RMS= 0.94961E-03 Markov E=    -402.2014441     t=   792134.0
Qu     194240 E=     -402.2014031810 steps=  424 RMS= 0.86028E-03 Markov E=    -402.2014441     t=   792135.2
Qu     194241 E=     -377.1458297123 steps=  676 RMS= 0.85810E-03 Markov E=    -402.2014032     t=   792137.4
Qu     194242 E=     -395.7553617772 steps=  646 RMS= 0.90557E-03 Markov E=    -402.2014032     t=   792139.5
Qu     194243 E=     -402.2014084977 steps=  395 RMS= 0.96695E-03 Markov E=    -402.2014032     t=   792140.6
Qu     194244 E=     -383.0695163298 steps=  764 RMS= 0.74928E-03 Markov E=    -402.2014085     t=   792143.1
Qu     194245 E=     -401.9320099941 steps=  678 RMS= 0.98007E-03 Markov E=    -402.2014085     t=   792145.3
Qu     194246 E=     -388.6718533356 steps=  717 RMS= 0.75157E-03 Markov E=    -401.9320100     t=   792147.8
Qu     194247 E=     -397.6580797167 steps=  659 RMS= 0.92659E-03 Markov E=    -401.9320100     t=   792150.0
Qu     194248 E=     -401.9461590695 steps=  948 RMS= 0.59678E-03 Markov E=    -401.9320100     t=   792153.3
Qu     194249 E=     -390.8897988092 steps=  707 RMS= 0.83118E-03 Markov E=    -401.9461591     t=   792155.7
Qu     194250 E=     -401.9320137635 steps=  343 RMS= 0.92559E-03 Markov E=    -401.9461591     t=   792156.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     194251 E=     -401.9320031388 steps=  414 RMS= 0.74464E-03 Markov E=    -401.9320138     t=   792157.7
Qu     194252 E=     -387.7292240627 steps=  690 RMS= 0.87212E-03 Markov E=    -401.9320031     t=   792159.9
Qu     194253 E=     -402.3781984945 steps=  441 RMS= 0.96740E-03 Markov E=    -401.9320031     t=   792161.1
Qu     194254 E=     -402.3782000552 steps=  654 RMS= 0.95405E-03 Markov E=    -402.3781985     t=   792163.3
Qu     194255 E=     -379.4978993583 steps= 1682 RMS= 0.95921E-03 Markov E=    -402.3782001     t=   792169.4
Qu     194256 E=     -391.4930561333 steps=  850 RMS= 0.88417E-03 Markov E=    -402.3782001     t=   792172.5
Qu     194257 E=     -401.0180342462 steps=  451 RMS= 0.95889E-03 Markov E=    -402.3782001     t=   792173.8
Qu     194258 E=     -397.6414009527 steps=  695 RMS= 0.90277E-03 Markov E=    -402.3782001     t=   792176.1
Qu     194259 E=     -402.3781885217 steps=  782 RMS= 0.86571E-03 Markov E=    -402.3782001     t=   792178.9
Qu     194260 E=     -391.1523588805 steps=  687 RMS= 0.73928E-03 Markov E=    -402.3781885     t=   792181.1
Qu     194261 E=     -402.3781251951 steps=  497 RMS= 0.74777E-03 Markov E=    -402.3781885     t=   792182.6
Qu     194262 E=     -396.6464177911 steps=  560 RMS= 0.98335E-03 Markov E=    -402.3781252     t=   792184.6
Qu     194263 E=     -402.3781963911 steps=  390 RMS= 0.89898E-03 Markov E=    -402.3781252     t=   792185.8
Qu     194264 E=     -401.0180441830 steps=  541 RMS= 0.92244E-03 Markov E=    -402.3781964     t=   792187.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194265  did not converge
Qu     194265 E=     -393.3898826767 steps=  994 RMS= 0.10570     Markov E=    -401.0180442     t=   792192.3
Qu     194266 E=     -401.0180514298 steps=  463 RMS= 0.88062E-03 Markov E=    -401.0180442     t=   792193.8
Qu     194267 E=     -401.0180451264 steps=  628 RMS= 0.75665E-03 Markov E=    -401.0180514     t=   792196.2
Qu     194268 E=     2127.5077993584 steps=  748 RMS= 0.97258E-03 Markov E=    -401.0180451     t=   792199.3
Qu     194269 E=     -401.0180599395 steps=  481 RMS= 0.99291E-03 Markov E=    -401.0180451     t=   792200.9
Qu     194270 E=     -399.4418478255 steps=  465 RMS= 0.92199E-03 Markov E=    -401.0180599     t=   792202.5
Qu     194271 E=     -390.7316323766 steps=  491 RMS= 0.87627E-03 Markov E=    -399.4418478     t=   792204.1
Qu     194272 E=     -383.2750005089 steps= 1367 RMS= 0.98618E-03 Markov E=    -399.4418478     t=   792210.5
Qu     194273 E=     -399.4991323509 steps=  706 RMS= 0.78141E-03 Markov E=    -399.4418478     t=   792213.4
Qu     194274 E=     -402.7761163665 steps=  762 RMS= 0.86740E-03 Markov E=    -399.4991324     t=   792216.6
Qu     194275 E=     -390.0614644050 steps=  881 RMS= 0.70439E-03 Markov E=    -402.7761164     t=   792220.6
Qu     194276 E=     -395.5379456257 steps=  703 RMS= 0.80578E-03 Markov E=    -402.7761164     t=   792223.5
Qu     194277 E=     -402.7761143862 steps=  753 RMS= 0.71763E-03 Markov E=    -402.7761164     t=   792226.7
Qu     194278 E=     -380.0162790383 steps=  945 RMS= 0.59287E-03 Markov E=    -402.7761144     t=   792230.8
Qu     194279 E=     -402.7761038225 steps=  670 RMS= 0.88720E-03 Markov E=    -402.7761144     t=   792233.5
Qu     194280 E=     -394.4614915086 steps=  827 RMS= 0.79939E-03 Markov E=    -402.7761038     t=   792237.1
Qu     194281 E=     -394.2224695826 steps=  763 RMS= 0.89993E-03 Markov E=    -402.7761038     t=   792240.2
Qu     194282 E=     -401.0180588227 steps=  685 RMS= 0.95536E-03 Markov E=    -402.7761038     t=   792243.0
Qu     194283 E=     -388.9274439964 steps=  555 RMS= 0.94913E-03 Markov E=    -402.7761038     t=   792245.1
Qu     194284 E=     -393.1932968084 steps=  777 RMS= 0.86215E-03 Markov E=    -402.7761038     t=   792248.4
Qu     194285 E=     -377.3861686253 steps=  874 RMS= 0.99047E-03 Markov E=    -402.7761038     t=   792252.1
Qu     194286 E=     -404.1330015673 steps= 1032 RMS= 0.63820E-03 Markov E=    -402.7761038     t=   792256.9
Qu     194287 E=     -404.1330169261 steps=  664 RMS= 0.94150E-03 Markov E=    -404.1330016     t=   792259.5
Qu     194288 E=     -392.2997283652 steps=  562 RMS= 0.86391E-03 Markov E=    -404.1330169     t=   792261.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194289  did not converge
Qu     194289 E=     -403.6077862661 steps=  986 RMS= 0.27454E-01 Markov E=    -404.1330169     t=   792266.2
Qu     194290 E=     -393.7816540648 steps= 1094 RMS= 0.55182E-03 Markov E=    -403.6077863     t=   792271.3
Qu     194291 E=     -382.0777918079 steps=  903 RMS= 0.97964E-03 Markov E=    -403.6077863     t=   792275.2
Qu     194292 E=     -397.7748885103 steps=  505 RMS= 0.99125E-03 Markov E=    -403.6077863     t=   792276.9
Qu     194293 E=     -403.6191536765 steps=  432 RMS= 0.99124E-03 Markov E=    -403.6077863     t=   792278.3
Qu     194294 E=     -388.8305828737 steps=  838 RMS= 0.72263E-03 Markov E=    -403.6191537     t=   792282.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194295  did not converge
Qu     194295 E=     -384.1204983373 steps=  998 RMS= 0.99474E-02 Markov E=    -403.6191537     t=   792286.3
Qu     194296 E=     -394.5337971936 steps=  974 RMS= 0.86543E-03 Markov E=    -403.6191537     t=   792290.5
Qu     194297 E=     -386.6421112858 steps=  482 RMS= 0.99740E-03 Markov E=    -403.6191537     t=   792292.1
Qu     194298 E=     -404.8731432787 steps=  649 RMS= 0.87488E-03 Markov E=    -403.6191537     t=   792294.6
Qu     194299 E=     -404.8756722502 steps=  561 RMS= 0.98844E-03 Markov E=    -404.8731433     t=   792296.7
Qu     194300 E=     -389.9034549589 steps=  494 RMS= 0.81117E-03 Markov E=    -404.8756723     t=   792298.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     194301 E=     -404.8731549539 steps=  462 RMS= 0.89432E-03 Markov E=    -404.8756723     t=   792299.9
Qu     194302 E=     -390.6526581992 steps=  429 RMS= 0.94065E-03 Markov E=    -404.8731550     t=   792301.3
Qu     194303 E=     -388.7526818178 steps= 1221 RMS= 0.94629E-03 Markov E=    -404.8731550     t=   792307.0
Qu     194304 E=     -400.4946260197 steps=  391 RMS= 0.99657E-03 Markov E=    -404.8731550     t=   792308.2
Qu     194305 E=     -391.9802108021 steps=  632 RMS= 0.97407E-03 Markov E=    -404.8731550     t=   792310.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194306  did not converge
Qu     194306 E=     -380.0288092661 steps=  974 RMS= 0.19342     Markov E=    -404.8731550     t=   792314.9
Qu     194307 E=     -387.4964464825 steps=  561 RMS= 0.97565E-03 Markov E=    -404.8731550     t=   792317.0
Qu     194308 E=     -388.1529811707 steps=  793 RMS= 0.91957E-03 Markov E=    -404.8731550     t=   792320.3
Qu     194309 E=     -381.5054966213 steps=  821 RMS= 0.70136E-03 Markov E=    -404.8731550     t=   792323.8
Qu     194310 E=     -385.1168594092 steps=  847 RMS= 0.88223E-03 Markov E=    -404.8731550     t=   792327.2
Qu     194311 E=     -404.8732133349 steps=  516 RMS= 0.80403E-03 Markov E=    -404.8731550     t=   792329.1
Qu     194312 E=     -394.1785954144 steps= 1468 RMS= 0.87382E-03 Markov E=    -404.8732133     t=   792336.1
Qu     194313 E=     -404.6484528146 steps=  713 RMS= 0.96630E-03 Markov E=    -404.8732133     t=   792339.1
Qu     194314 E=     -379.7946377255 steps= 1256 RMS= 0.92857E-03 Markov E=    -404.6484528     t=   792345.1
Qu     194315 E=     -397.5528756765 steps=  741 RMS= 0.72556E-03 Markov E=    -404.6484528     t=   792348.3
Qu     194316 E=     2119.6365471037 steps=  487 RMS= 0.99191E-03 Markov E=    -404.6484528     t=   792350.0
Qu     194317 E=     -404.6484299289 steps=  483 RMS= 0.99614E-03 Markov E=    -404.6484528     t=   792351.6
Qu     194318 E=     -404.9855472528 steps=  805 RMS= 0.91602E-03 Markov E=    -404.6484299     t=   792355.1
Qu     194319 E=     -404.8732291321 steps=  416 RMS= 0.93088E-03 Markov E=    -404.9855473     t=   792356.4
Qu     194320 E=     -392.4100712257 steps= 1296 RMS= 0.79498E-03 Markov E=    -404.8732291     t=   792362.6
Qu     194321 E=     -404.8732245244 steps=  809 RMS= 0.80544E-03 Markov E=    -404.8732291     t=   792366.1
Qu     194322 E=     -390.5470516534 steps=  603 RMS= 0.72181E-03 Markov E=    -404.8732245     t=   792368.4
Qu     194323 E=     -404.8732326034 steps=  452 RMS= 0.73214E-03 Markov E=    -404.8732245     t=   792369.9
Qu     194324 E=     -396.2649256070 steps=  748 RMS= 0.91367E-03 Markov E=    -404.8732326     t=   792373.0
Qu     194325 E=     -404.6484460464 steps=  333 RMS= 0.90025E-03 Markov E=    -404.8732326     t=   792373.9
Qu     194326 E=     -387.8383425990 steps=  875 RMS= 0.81255E-03 Markov E=    -404.6484460     t=   792377.6
Qu     194327 E=     -390.8135915685 steps=  414 RMS= 0.85863E-03 Markov E=    -404.6484460     t=   792378.9
Qu     194328 E=     -382.7413619936 steps=  721 RMS= 0.70157E-03 Markov E=    -404.6484460     t=   792381.9
Qu     194329 E=     3276.4909165944 steps=  795 RMS= 0.97175E-03 Markov E=    -404.6484460     t=   792385.3
Qu     194330 E=     -391.6823615386 steps=  470 RMS= 0.75824E-03 Markov E=    -404.6484460     t=   792386.8
Qu     194331 E=     -404.6484756120 steps=  476 RMS= 0.86129E-03 Markov E=    -404.6484460     t=   792388.4
Qu     194332 E=     -395.5422751910 steps=  719 RMS= 0.87599E-03 Markov E=    -404.6484756     t=   792391.3
Qu     194333 E=     -404.8732237993 steps=  468 RMS= 0.89054E-03 Markov E=    -404.6484756     t=   792392.8
Qu     194334 E=     -392.4722171654 steps=  699 RMS= 0.80501E-03 Markov E=    -404.8732238     t=   792395.6
Qu     194335 E=     -401.9438011343 steps=  500 RMS= 0.77338E-03 Markov E=    -404.8732238     t=   792397.3
Qu     194336 E=     -390.8136023552 steps=  513 RMS= 0.89632E-03 Markov E=    -404.8732238     t=   792399.1
Qu     194337 E=     -404.8732001125 steps=  307 RMS= 0.77426E-03 Markov E=    -404.8732238     t=   792399.9
Qu     194338 E=     -386.0050356091 steps=  741 RMS= 0.97771E-03 Markov E=    -404.8732001     t=   792402.8
Qu     194339 E=     -390.6526798266 steps=  519 RMS= 0.81123E-03 Markov E=    -404.8732001     t=   792404.6
Qu     194340 E=     -386.5091705576 steps=  661 RMS= 0.78287E-03 Markov E=    -404.8732001     t=   792407.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194341  did not converge
Qu     194341 E=     -356.9960467016 steps=  980 RMS= 0.17263E-01 Markov E=    -404.8732001     t=   792411.8
Qu     194342 E=     -390.7572687858 steps=  715 RMS= 0.95900E-03 Markov E=    -404.8732001     t=   792414.7
Qu     194343 E=     -401.7024484816 steps=  525 RMS= 0.98447E-03 Markov E=    -404.8732001     t=   792416.6
Qu     194344 E=     -404.8732221218 steps=  597 RMS= 0.74329E-03 Markov E=    -404.8732001     t=   792418.9
Qu     194345 E=     -400.2493160794 steps=  772 RMS= 0.97909E-03 Markov E=    -404.8732221     t=   792422.1
Qu     194346 E=     -374.0973049786 steps=  833 RMS= 0.92265E-03 Markov E=    -404.8732221     t=   792425.8
Qu     194347 E=     -379.7391425012 steps=  825 RMS= 0.98313E-03 Markov E=    -404.8732221     t=   792429.4
Qu     194348 E=     -389.8575491765 steps=  502 RMS= 0.94569E-03 Markov E=    -404.8732221     t=   792431.2
Qu     194349 E=     -393.3707606607 steps= 1194 RMS= 0.99256E-03 Markov E=    -404.8732221     t=   792436.7
Qu     194350 E=     -395.5226769520 steps=  699 RMS= 0.84851E-03 Markov E=    -404.8732221     t=   792439.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     194351 E=     -404.8732250627 steps=  431 RMS= 0.99970E-03 Markov E=    -404.8732221     t=   792440.8
Qu     194352 E=     -383.1221258824 steps=  736 RMS= 0.95740E-03 Markov E=    -404.8732251     t=   792443.9
Qu     194353 E=     -390.3897402683 steps=  810 RMS= 0.87306E-03 Markov E=    -404.8732251     t=   792447.3
Qu     194354 E=     -405.1477235000 steps=  622 RMS= 0.94873E-03 Markov E=    -404.8732251     t=   792449.7
Qu     194355 E=     -403.9720947044 steps=  418 RMS= 0.75419E-03 Markov E=    -405.1477235     t=   792451.0
Qu     194356 E=     -394.2288715296 steps=  589 RMS= 0.83989E-03 Markov E=    -405.1477235     t=   792453.2
Qu     194357 E=     -405.1477282801 steps=  441 RMS= 0.96260E-03 Markov E=    -405.1477235     t=   792454.6
Qu     194358 E=     -390.3030557868 steps=  729 RMS= 0.96502E-03 Markov E=    -405.1477283     t=   792457.5
Qu     194359 E=     -405.1504930095 steps=  696 RMS= 0.75492E-03 Markov E=    -405.1477283     t=   792460.2
Qu     194360 E=     -392.4675484301 steps=  597 RMS= 0.83545E-03 Markov E=    -405.1504930     t=   792462.4
Qu     194361 E=     -388.8832343878 steps=  674 RMS= 0.93616E-03 Markov E=    -405.1504930     t=   792465.1
Qu     194362 E=     -405.1477723394 steps=  513 RMS= 0.92974E-03 Markov E=    -405.1504930     t=   792466.9
Qu     194363 E=     -404.8373716326 steps=  340 RMS= 0.85835E-03 Markov E=    -405.1477723     t=   792467.9
Qu     194364 E=     -401.4064713898 steps=  753 RMS= 0.96381E-03 Markov E=    -404.8373716     t=   792471.0
Qu     194365 E=     -404.8373735906 steps=  438 RMS= 0.95504E-03 Markov E=    -404.8373716     t=   792472.4
Qu     194366 E=     -405.1477791153 steps=  630 RMS= 0.95401E-03 Markov E=    -404.8373736     t=   792474.8
WARNING - Quench  194367  did not converge
Qu     194367 E=  1454360.4571819800 steps=10000 RMS=  1.3051     Markov E=    -405.1477791     t=   792530.5
Qu     194368 E=     -360.0855846846 steps=  694 RMS= 0.91507E-03 Markov E=    -405.1477791     t=   792533.3
Qu     194369 E=     -390.4761697715 steps= 1374 RMS= 0.93418E-03 Markov E=    -405.1477791     t=   792539.6
Qu     194370 E=     -404.8373810500 steps=  462 RMS= 0.91869E-03 Markov E=    -405.1477791     t=   792541.1
Qu     194371 E=     -404.8576677393 steps=  567 RMS= 0.94989E-03 Markov E=    -404.8373810     t=   792543.2
Qu     194372 E=     -393.9334926872 steps=  573 RMS= 0.97771E-03 Markov E=    -404.8576677     t=   792545.3
Qu     194373 E=     -394.5512822845 steps=  790 RMS= 0.90131E-03 Markov E=    -404.8576677     t=   792548.6
Qu     194374 E=     -373.4035927456 steps=  869 RMS= 0.70667E-03 Markov E=    -404.8576677     t=   792552.3
Qu     194375 E=     -401.4358788698 steps=  426 RMS= 0.99379E-03 Markov E=    -404.8576677     t=   792553.6
Qu     194376 E=     -395.7391937151 steps=  969 RMS= 0.86591E-03 Markov E=    -404.8576677     t=   792558.0
Qu     194377 E=     -391.6165413544 steps=  578 RMS= 0.99025E-03 Markov E=    -404.8576677     t=   792560.1
Qu     194378 E=     -405.1477608050 steps=  436 RMS= 0.83903E-03 Markov E=    -404.8576677     t=   792561.5
Qu     194379 E=     -405.1477823044 steps=  613 RMS= 0.93181E-03 Markov E=    -405.1477608     t=   792563.9
Qu     194380 E=     -394.9536647586 steps=  845 RMS= 0.94701E-03 Markov E=    -405.1477823     t=   792567.6
Qu     194381 E=     -390.3713364297 steps=  607 RMS= 0.88808E-03 Markov E=    -405.1477823     t=   792569.9
Qu     194382 E=     -405.1477719691 steps=  362 RMS= 0.88831E-03 Markov E=    -405.1477823     t=   792571.0
WARNING - Quench  194383  did not converge
Qu     194383 E=  1721388.6691429700 steps=10000 RMS= 0.77648     Markov E=    -405.1477720     t=   792627.0
Qu     194384 E=     -405.1477500986 steps=  488 RMS= 0.98269E-03 Markov E=    -405.1477720     t=   792628.7
Qu     194385 E=     -391.4972701520 steps=  466 RMS= 0.95065E-03 Markov E=    -405.1477501     t=   792630.2
Qu     194386 E=     -393.8847853225 steps=  453 RMS= 0.99123E-03 Markov E=    -405.1477501     t=   792631.7
Qu     194387 E=     -387.4706881962 steps=  828 RMS= 0.44389E-03 Markov E=    -405.1477501     t=   792635.1
Qu     194388 E=     -387.1872151483 steps=  805 RMS= 0.88257E-03 Markov E=    -405.1477501     t=   792638.5
Qu     194389 E=     -386.7105493502 steps=  866 RMS= 0.94476E-03 Markov E=    -405.1477501     t=   792642.3
Qu     194390 E=     -405.1477764569 steps=  577 RMS= 0.98838E-03 Markov E=    -405.1477501     t=   792644.4
Qu     194391 E=     -405.1477704595 steps=  487 RMS= 0.98778E-03 Markov E=    -405.1477765     t=   792646.1
Qu     194392 E=     -404.5292032964 steps=  697 RMS= 0.91020E-03 Markov E=    -405.1477705     t=   792649.0
Qu     194393 E=     -404.8374057736 steps=  404 RMS= 0.73267E-03 Markov E=    -405.1477705     t=   792650.2
Qu     194394 E=     -405.1477513872 steps=  446 RMS= 0.99801E-03 Markov E=    -404.8374058     t=   792651.7
Qu     194395 E=     -405.1477807733 steps=  418 RMS= 0.83198E-03 Markov E=    -405.1477514     t=   792653.0
Qu     194396 E=     -387.6435578405 steps=  789 RMS= 0.71320E-03 Markov E=    -405.1477808     t=   792656.2
Qu     194397 E=     -405.1505089790 steps=  585 RMS= 0.90205E-03 Markov E=    -405.1477808     t=   792658.5
Qu     194398 E=     -380.8534547576 steps=  954 RMS= 0.88850E-03 Markov E=    -405.1505090     t=   792662.6
Qu     194399 E=     -404.8373752744 steps=  366 RMS= 0.91357E-03 Markov E=    -405.1505090     t=   792663.6
Qu     194400 E=     -391.7730872538 steps=  468 RMS= 0.94968E-03 Markov E=    -404.8373753     t=   792665.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     194401 E=     -397.5653375096 steps= 1075 RMS= 0.94163E-03 Markov E=    -404.8373753     t=   792670.1
Qu     194402 E=     -387.6191267350 steps=  701 RMS= 0.94308E-03 Markov E=    -404.8373753     t=   792672.8
Qu     194403 E=     -400.4717613481 steps=  864 RMS= 0.87168E-03 Markov E=    -404.8373753     t=   792676.5
Qu     194404 E=     2978.8215904524 steps=  656 RMS= 0.97183E-03 Markov E=    -404.8373753     t=   792679.0
Qu     194405 E=     -390.4759121594 steps= 1032 RMS= 0.72007E-03 Markov E=    -404.8373753     t=   792683.5
Qu     194406 E=     -387.3703502035 steps= 1007 RMS= 0.99594E-03 Markov E=    -404.8373753     t=   792687.9
Qu     194407 E=     -392.7273782706 steps=  771 RMS= 0.86304E-03 Markov E=    -404.8373753     t=   792691.1
Qu     194408 E=     -390.8530768048 steps=  680 RMS= 0.97152E-03 Markov E=    -404.8373753     t=   792693.8
Qu     194409 E=     -404.8372830469 steps=  439 RMS= 0.99540E-03 Markov E=    -404.8373753     t=   792695.2
Qu     194410 E=     -401.3629434332 steps=  407 RMS= 0.96806E-03 Markov E=    -404.8372830     t=   792696.5
Qu     194411 E=     -391.2458221336 steps=  445 RMS= 0.94976E-03 Markov E=    -404.8372830     t=   792697.8
Qu     194412 E=     -373.7911222575 steps=  860 RMS= 0.93897E-03 Markov E=    -404.8372830     t=   792701.4
Qu     194413 E=     -392.6211095062 steps=  784 RMS= 0.75470E-03 Markov E=    -404.8372830     t=   792704.7
Qu     194414 E=     -388.3599205065 steps=  600 RMS= 0.90332E-03 Markov E=    -404.8372830     t=   792706.9
Qu     194415 E=     -404.8390367232 steps=  710 RMS= 0.94922E-03 Markov E=    -404.8372830     t=   792709.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194416  did not converge
Qu     194416 E=   606388.0029385210 steps= 7599 RMS= 0.12194E-01 Markov E=    -404.8390367     t=   792753.3
Qu     194417 E=     -395.7257337864 steps=  545 RMS= 0.97235E-03 Markov E=    -404.8390367     t=   792755.3
Qu     194418 E=     -405.1477676755 steps=  365 RMS= 0.76534E-03 Markov E=    -404.8390367     t=   792756.3
Qu     194419 E=     -404.8373929926 steps=  692 RMS= 0.93506E-03 Markov E=    -405.1477677     t=   792759.1
Qu     194420 E=     -404.4139010867 steps=  569 RMS= 0.57891E-03 Markov E=    -405.1477677     t=   792761.1
Qu     194421 E=     -401.8252657070 steps=  469 RMS= 0.72475E-03 Markov E=    -405.1477677     t=   792762.7
Qu     194422 E=     -388.8534400125 steps=  836 RMS= 0.78889E-03 Markov E=    -401.8252657     t=   792766.3
Qu     194423 E=     -404.8374025605 steps=  447 RMS= 0.85625E-03 Markov E=    -401.8252657     t=   792767.7
Qu     194424 E=     -391.2428428905 steps=  488 RMS= 0.70868E-03 Markov E=    -404.8374026     t=   792769.4
Qu     194425 E=     -395.7256625637 steps=  548 RMS= 0.89452E-03 Markov E=    -404.8374026     t=   792771.4
Qu     194426 E=     -403.8539265755 steps=  490 RMS= 0.99978E-03 Markov E=    -404.8374026     t=   792773.0
Qu     194427 E=     -405.5427122421 steps=  643 RMS= 0.86549E-03 Markov E=    -404.8374026     t=   792775.5
Qu     194428 E=     -405.1477826231 steps=  494 RMS= 0.73619E-03 Markov E=    -405.5427122     t=   792777.1
Qu     194429 E=     -405.1477768979 steps=  386 RMS= 0.72779E-03 Markov E=    -405.1477826     t=   792778.3
Qu     194430 E=     -403.8199142514 steps=  542 RMS= 0.99890E-03 Markov E=    -405.1477769     t=   792780.3
Qu     194431 E=     -370.1919201050 steps=  876 RMS= 0.83821E-03 Markov E=    -403.8199143     t=   792784.0
Qu     194432 E=     -392.9671881207 steps=  595 RMS= 0.93550E-03 Markov E=    -403.8199143     t=   792786.2
Qu     194433 E=     -389.3178568798 steps=  805 RMS= 0.62311E-03 Markov E=    -403.8199143     t=   792789.7
Qu     194434 E=     -404.8374125214 steps=  355 RMS= 0.99853E-03 Markov E=    -403.8199143     t=   792790.7
Qu     194435 E=     -402.8697987333 steps=  417 RMS= 0.67896E-03 Markov E=    -404.8374125     t=   792791.9
Qu     194436 E=     -404.8374126352 steps=  559 RMS= 0.97758E-03 Markov E=    -404.8374125     t=   792794.0
Qu     194437 E=     -405.1995892208 steps=  724 RMS= 0.91150E-03 Markov E=    -404.8374126     t=   792796.9
Qu     194438 E=     -395.7256965562 steps=  649 RMS= 0.96396E-03 Markov E=    -405.1995892     t=   792799.4
Qu     194439 E=     -382.4207030227 steps=  597 RMS= 0.97910E-03 Markov E=    -405.1995892     t=   792801.6
Qu     194440 E=     -391.4321280521 steps=  802 RMS= 0.64880E-03 Markov E=    -405.1995892     t=   792805.0
Qu     194441 E=     -403.6852112078 steps=  574 RMS= 0.98968E-03 Markov E=    -405.1995892     t=   792807.1
Qu     194442 E=     -403.6852228113 steps=  386 RMS= 0.87747E-03 Markov E=    -403.6852112     t=   792808.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194443  did not converge
Qu     194443 E=     -379.8911852991 steps=  996 RMS= 0.77821E-02 Markov E=    -403.6852228     t=   792813.0
Qu     194444 E=     -383.8683591186 steps=  827 RMS= 0.96257E-03 Markov E=    -403.6852228     t=   792816.5
Qu     194445 E=     -383.1846610424 steps=  825 RMS= 0.91359E-03 Markov E=    -403.6852228     t=   792819.9
Qu     194446 E=     -404.8374258356 steps=  410 RMS= 0.92506E-03 Markov E=    -403.6852228     t=   792821.2
Qu     194447 E=     -401.4000160650 steps=  533 RMS= 0.97720E-03 Markov E=    -404.8374258     t=   792823.1
Qu     194448 E=     -404.8373929974 steps=  433 RMS= 0.92238E-03 Markov E=    -404.8374258     t=   792824.5
Qu     194449 E=   147621.8932425695 steps= 3457 RMS= 0.77558E-03 Markov E=    -404.8373930     t=   792843.4
Qu     194450 E=     -392.8834499236 steps=  672 RMS= 0.86084E-03 Markov E=    -404.8373930     t=   792846.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     194451 E=     -401.8252551462 steps=  507 RMS= 0.97494E-03 Markov E=    -404.8373930     t=   792847.9
Qu     194452 E=     -390.4251977587 steps=  493 RMS= 0.88888E-03 Markov E=    -404.8373930     t=   792849.6
Qu     194453 E=     -400.8847121032 steps=  394 RMS= 0.93484E-03 Markov E=    -404.8373930     t=   792850.8
Qu     194454 E=     -394.7069085562 steps=  635 RMS= 0.82668E-03 Markov E=    -404.8373930     t=   792853.2
Qu     194455 E=     -403.6852070165 steps=  628 RMS= 0.97748E-03 Markov E=    -404.8373930     t=   792855.6
Qu     194456 E=     -400.4727839547 steps=  432 RMS= 0.88808E-03 Markov E=    -403.6852070     t=   792857.0
Qu     194457 E=     -385.8175176058 steps=  671 RMS= 0.69546E-03 Markov E=    -403.6852070     t=   792859.7
Qu     194458 E=     -391.8346529834 steps=  641 RMS= 0.96754E-03 Markov E=    -403.6852070     t=   792862.1
Qu     194459 E=     -404.8373920027 steps=  318 RMS= 0.94997E-03 Markov E=    -403.6852070     t=   792863.0
Qu     194460 E=     -395.6150168708 steps=  688 RMS= 0.93214E-03 Markov E=    -404.8373920     t=   792865.7
Qu     194461 E=     -397.6928102271 steps=  455 RMS= 0.97198E-03 Markov E=    -404.8373920     t=   792867.2
Qu     194462 E=     -403.8539200273 steps=  402 RMS= 0.70480E-03 Markov E=    -404.8373920     t=   792868.4
Qu     194463 E=     -405.1477849299 steps=  705 RMS= 0.66117E-03 Markov E=    -404.8373920     t=   792871.3
Qu     194464 E=     -385.5544018709 steps=  901 RMS= 0.85829E-03 Markov E=    -405.1477849     t=   792875.1
Qu     194465 E=     -394.2810863526 steps=  762 RMS= 0.95524E-03 Markov E=    -405.1477849     t=   792878.1
Qu     194466 E=     -390.3035808607 steps=  855 RMS= 0.89524E-03 Markov E=    -405.1477849     t=   792881.7
Qu     194467 E=     -379.8713568212 steps=  784 RMS= 0.73278E-03 Markov E=    -405.1477849     t=   792884.8
Qu     194468 E=     -402.7979827757 steps=  598 RMS= 0.74027E-03 Markov E=    -405.1477849     t=   792887.0
Qu     194469 E=     -391.6823404431 steps=  678 RMS= 0.94150E-03 Markov E=    -405.1477849     t=   792889.6
Qu     194470 E=     -391.5058444689 steps=  527 RMS= 0.92933E-03 Markov E=    -405.1477849     t=   792891.3
Qu     194471 E=     -405.1477711199 steps=  689 RMS= 0.96096E-03 Markov E=    -405.1477849     t=   792894.0
Qu     194472 E=     -405.1504806806 steps=  810 RMS= 0.99569E-03 Markov E=    -405.1477711     t=   792897.3
Qu     194473 E=     -394.8439957812 steps=  709 RMS= 0.94315E-03 Markov E=    -405.1504807     t=   792900.1
Qu     194474 E=     -403.9720995251 steps=  981 RMS= 0.71048E-03 Markov E=    -405.1504807     t=   792904.4
Qu     194475 E=     -404.8373895761 steps=  370 RMS= 0.95820E-03 Markov E=    -405.1504807     t=   792905.5
Qu     194476 E=     -396.5195000595 steps=  558 RMS= 0.90078E-03 Markov E=    -404.8373896     t=   792907.5
Qu     194477 E=     -392.7346973199 steps=  426 RMS= 0.85107E-03 Markov E=    -404.8373896     t=   792908.8
Qu     194478 E=     -405.1477570443 steps=  470 RMS= 0.95649E-03 Markov E=    -404.8373896     t=   792910.3
Qu     194479 E=     -404.8732353789 steps=  454 RMS= 0.93079E-03 Markov E=    -405.1477570     t=   792911.8
Qu     194480 E=     -404.8732275349 steps=  494 RMS= 0.99807E-03 Markov E=    -404.8732354     t=   792913.5
Qu     194481 E=     -384.9692064695 steps=  773 RMS= 0.78989E-03 Markov E=    -404.8732275     t=   792916.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194482  did not converge
Qu     194482 E=     -381.6740815693 steps=  997 RMS= 0.15188E-01 Markov E=    -404.8732275     t=   792920.7
Qu     194483 E=     -392.3658915098 steps=  657 RMS= 0.89881E-03 Markov E=    -404.8732275     t=   792923.3
Qu     194484 E=     -385.7528908759 steps=  632 RMS= 0.89839E-03 Markov E=    -404.8732275     t=   792925.6
Qu     194485 E=     -386.9603831853 steps=  606 RMS= 0.91736E-03 Markov E=    -404.8732275     t=   792927.9
Qu     194486 E=     -404.8732121459 steps=  678 RMS= 0.89970E-03 Markov E=    -404.8732275     t=   792930.5
Qu     194487 E=     -394.4694416692 steps=  727 RMS= 0.85456E-03 Markov E=    -404.8732121     t=   792933.4
Qu     194488 E=     -403.3955037076 steps=  521 RMS= 0.67563E-03 Markov E=    -404.8732121     t=   792935.1
Qu     194489 E=     2116.5956022895 steps=  582 RMS= 0.95777E-03 Markov E=    -404.8732121     t=   792937.3
Qu     194490 E=     -397.3182629699 steps=  892 RMS= 0.98915E-03 Markov E=    -404.8732121     t=   792941.1
Qu     194491 E=     -404.6484692967 steps=  573 RMS= 0.95338E-03 Markov E=    -404.8732121     t=   792943.1
Qu     194492 E=     -386.2003128216 steps=  614 RMS= 0.90630E-03 Markov E=    -404.6484693     t=   792945.3
Qu     194493 E=     -385.6518079631 steps=  846 RMS= 0.76975E-03 Markov E=    -404.6484693     t=   792948.8
Qu     194494 E=     2109.7229440106 steps=  487 RMS= 0.99294E-03 Markov E=    -404.6484693     t=   792950.4
Qu     194495 E=     -380.3244498681 steps= 1240 RMS= 0.82112E-03 Markov E=    -404.6484693     t=   792955.9
Qu     194496 E=     -404.6484260824 steps=  339 RMS= 0.97792E-03 Markov E=    -404.6484693     t=   792956.8
Qu     194497 E=     -383.6125685336 steps= 1192 RMS= 0.90472E-03 Markov E=    -404.6484261     t=   792961.9
Qu     194498 E=     -400.4946415801 steps=  895 RMS= 0.91320E-03 Markov E=    -404.6484261     t=   792965.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194499  did not converge
Qu     194499 E=   554464.8441188933 steps= 6404 RMS= 0.51355E-01 Markov E=    -404.6484261     t=   793000.7
Qu     194500 E=     -376.8456083257 steps=  822 RMS= 0.76551E-03 Markov E=    -404.6484261     t=   793003.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     194501 E=     -404.6484616144 steps=  411 RMS= 0.77679E-03 Markov E=    -404.6484261     t=   793005.2
Qu     194502 E=     -399.0244381745 steps=  866 RMS= 0.84568E-03 Markov E=    -404.6484616     t=   793008.9
Qu     194503 E=     -392.1176874601 steps=  907 RMS= 0.89318E-03 Markov E=    -404.6484616     t=   793012.8
Qu     194504 E=     -391.4715034326 steps=  578 RMS= 0.93089E-03 Markov E=    -404.6484616     t=   793014.8
Qu     194505 E=     -404.6484468279 steps=  324 RMS= 0.78480E-03 Markov E=    -404.6484616     t=   793015.7
Qu     194506 E=     -404.8732082792 steps=  505 RMS= 0.97662E-03 Markov E=    -404.6484468     t=   793017.4
Qu     194507 E=     -395.5225230132 steps=  454 RMS= 0.99678E-03 Markov E=    -404.8732083     t=   793018.9
Qu     194508 E=     -404.6484567881 steps=  396 RMS= 0.98102E-03 Markov E=    -404.8732083     t=   793020.1
Qu     194509 E=     -404.6484789303 steps=  417 RMS= 0.62688E-03 Markov E=    -404.8732083     t=   793021.3
Qu     194510 E=     -400.6584634434 steps=  695 RMS= 0.86763E-03 Markov E=    -404.6484789     t=   793024.0
Qu     194511 E=     -390.5816395758 steps=  420 RMS= 0.90104E-03 Markov E=    -404.6484789     t=   793025.3
Qu     194512 E=     -401.9437929724 steps=  459 RMS= 0.86839E-03 Markov E=    -404.6484789     t=   793026.8
Qu     194513 E=     -391.3990683237 steps=  382 RMS= 0.99255E-03 Markov E=    -404.6484789     t=   793027.9
Qu     194514 E=     -390.9367131027 steps=  544 RMS= 0.98039E-03 Markov E=    -404.6484789     t=   793029.8
Qu     194515 E=     -390.9607663959 steps=  757 RMS= 0.82560E-03 Markov E=    -404.6484789     t=   793032.9
Qu     194516 E=     -404.6484601282 steps=  397 RMS= 0.90829E-03 Markov E=    -404.6484789     t=   793034.1
Qu     194517 E=     -404.6484696281 steps=  619 RMS= 0.94323E-03 Markov E=    -404.6484601     t=   793036.4
Qu     194518 E=     -404.6484294795 steps=  438 RMS= 0.89516E-03 Markov E=    -404.6484696     t=   793037.8
Qu     194519 E=     -388.7944345392 steps=  902 RMS= 0.92654E-03 Markov E=    -404.6484295     t=   793041.6
Qu     194520 E=     -392.8764446363 steps=  503 RMS= 0.75322E-03 Markov E=    -404.6484295     t=   793043.3
Qu     194521 E=     -394.9222766325 steps=  604 RMS= 0.94006E-03 Markov E=    -404.6484295     t=   793045.5
Qu     194522 E=     -377.3673866448 steps= 1102 RMS= 0.92645E-03 Markov E=    -404.6484295     t=   793050.2
Qu     194523 E=     -404.6484032093 steps=  330 RMS= 0.96036E-03 Markov E=    -404.6484295     t=   793051.1
Qu     194524 E=     -391.4782828911 steps=  889 RMS= 0.76241E-03 Markov E=    -404.6484032     t=   793054.9
Qu     194525 E=     -403.6191587430 steps=  597 RMS= 0.97311E-03 Markov E=    -404.6484032     t=   793057.1
Qu     194526 E=     -403.6280520740 steps=  645 RMS= 0.85801E-03 Markov E=    -403.6191587     t=   793059.5
Qu     194527 E=     -403.6280518014 steps=  465 RMS= 0.87786E-03 Markov E=    -403.6280521     t=   793061.1
Qu     194528 E=     -389.0830277293 steps=  750 RMS= 0.98556E-03 Markov E=    -403.6280518     t=   793064.1
Qu     194529 E=     -403.6280676003 steps=  407 RMS= 0.91161E-03 Markov E=    -403.6280518     t=   793065.4
Qu     194530 E=     -403.6280753106 steps=  698 RMS= 0.80877E-03 Markov E=    -403.6280676     t=   793068.1
Qu     194531 E=     -404.8732295190 steps=  522 RMS= 0.91028E-03 Markov E=    -403.6280753     t=   793069.9
Qu     194532 E=     -395.5225469406 steps=  743 RMS= 0.93154E-03 Markov E=    -404.8732295     t=   793072.9
Qu     194533 E=     -404.6484761268 steps=  486 RMS= 0.95041E-03 Markov E=    -404.8732295     t=   793074.6
Qu     194534 E=     -404.6484309579 steps=  552 RMS= 0.88516E-03 Markov E=    -404.6484761     t=   793076.5
Qu     194535 E=     -393.1736053233 steps=  909 RMS= 0.64225E-03 Markov E=    -404.6484310     t=   793080.3
Qu     194536 E=     -394.8044195386 steps=  681 RMS= 0.79878E-03 Markov E=    -404.6484310     t=   793083.0
Qu     194537 E=     -404.6484850743 steps=  626 RMS= 0.91250E-03 Markov E=    -404.6484310     t=   793085.4
Qu     194538 E=     -404.8731851649 steps=  762 RMS= 0.90123E-03 Markov E=    -404.6484851     t=   793088.5
Qu     194539 E=     -401.0835838092 steps=  622 RMS= 0.89366E-03 Markov E=    -404.8731852     t=   793090.8
Qu     194540 E=     -404.8711027937 steps=  805 RMS= 0.73092E-03 Markov E=    -404.8731852     t=   793094.1
Qu     194541 E=   147719.8457123214 steps= 3872 RMS= 0.86655E-03 Markov E=    -404.8711028     t=   793114.2
Qu     194542 E=     -404.8731901567 steps=  442 RMS= 0.97093E-03 Markov E=    -404.8711028     t=   793115.6
Qu     194543 E=     -392.6127975787 steps=  966 RMS= 0.71056E-03 Markov E=    -404.8731902     t=   793119.7
Qu     194544 E=     -404.6484739429 steps=  433 RMS= 0.82221E-03 Markov E=    -404.8731902     t=   793121.0
Qu     194545 E=     -404.6484040250 steps=  441 RMS= 0.93624E-03 Markov E=    -404.6484739     t=   793122.4
Qu     194546 E=     -400.1289711619 steps=  367 RMS= 0.98148E-03 Markov E=    -404.6484040     t=   793123.5
Qu     194547 E=     -400.8555531545 steps=  478 RMS= 0.88564E-03 Markov E=    -404.6484040     t=   793125.0
Qu     194548 E=     -379.3736688684 steps=  897 RMS= 0.83130E-03 Markov E=    -404.6484040     t=   793128.6
Qu     194549 E=     -381.8891529299 steps=  774 RMS= 0.97680E-03 Markov E=    -404.6484040     t=   793131.8
WARNING - Quench  194550  did not converge
Qu     194550 E=   603816.9829420720 steps=10000 RMS=  8.1462     Markov E=    -404.6484040     t=   793186.0
LYS  12 in SEG  1 has failed the amide bond check with angle66.711 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     194551 E=     -400.4431425186 steps=  488 RMS= 0.96578E-03 Markov E=    -404.6484040     t=   793187.6
Qu     194552 E=     -403.9991577455 steps=  485 RMS= 0.90213E-03 Markov E=    -404.6484040     t=   793189.2
Qu     194553 E=     -398.3363938836 steps=  723 RMS= 0.58000E-03 Markov E=    -403.9991577     t=   793192.1
Qu     194554 E=     -379.9945274046 steps=  722 RMS= 0.98253E-03 Markov E=    -403.9991577     t=   793195.0
Qu     194555 E=     2975.4589466958 steps=  748 RMS= 0.97111E-03 Markov E=    -403.9991577     t=   793197.9
Qu     194556 E=     -368.6405195210 steps= 1122 RMS= 0.77524E-03 Markov E=    -403.9991577     t=   793202.6
Qu     194557 E=   147720.8206204090 steps= 3600 RMS= 0.92870E-03 Markov E=    -403.9991577     t=   793221.5
Qu     194558 E=     3275.8309452514 steps= 1062 RMS= 0.83730E-03 Markov E=    -403.9991577     t=   793226.3
Qu     194559 E=     -401.4878059288 steps=  475 RMS= 0.98978E-03 Markov E=    -403.9991577     t=   793227.9
Qu     194560 E=     -389.6658527983 steps=  745 RMS= 0.90867E-03 Markov E=    -403.9991577     t=   793230.9
WARNING - Quench  194561  did not converge
Qu     194561 E=  1548234.6472034520 steps=10000 RMS=  2.1918     Markov E=    -403.9991577     t=   793284.9
Qu     194562 E=     -384.5161500143 steps=  675 RMS= 0.85923E-03 Markov E=    -403.9991577     t=   793287.5
Qu     194563 E=     -386.9470933584 steps=  457 RMS= 0.80900E-03 Markov E=    -403.9991577     t=   793289.0
Qu     194564 E=     -395.5225309492 steps=  709 RMS= 0.54293E-03 Markov E=    -403.9991577     t=   793291.8
Qu     194565 E=     -390.2184505952 steps=  670 RMS= 0.93871E-03 Markov E=    -403.9991577     t=   793294.4
Qu     194566 E=     -403.9991614326 steps=  492 RMS= 0.97873E-03 Markov E=    -403.9991577     t=   793296.1
Qu     194567 E=     -382.2279517072 steps=  817 RMS= 0.87688E-03 Markov E=    -403.9991614     t=   793299.4
Qu     194568 E=     -396.4875363768 steps=  567 RMS= 0.91474E-03 Markov E=    -403.9991614     t=   793301.4
Qu     194569 E=     -383.2471880226 steps=  685 RMS= 0.99375E-03 Markov E=    -403.9991614     t=   793304.1
Qu     194570 E=     -390.9866994764 steps=  470 RMS= 0.95682E-03 Markov E=    -403.9991614     t=   793305.6
Qu     194571 E=     -402.7336704299 steps=  424 RMS= 0.71688E-03 Markov E=    -403.9991614     t=   793306.9
Qu     194572 E=     -399.5590161013 steps=  625 RMS= 0.93175E-03 Markov E=    -402.7336704     t=   793309.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194573  did not converge
Qu     194573 E=     -382.1813037157 steps=  974 RMS= 0.23430E-01 Markov E=    -402.7336704     t=   793313.4
Qu     194574 E=     -376.9761866148 steps=  675 RMS= 0.73374E-03 Markov E=    -402.7336704     t=   793315.9
Qu     194575 E=     -382.0959826472 steps=  614 RMS= 0.98175E-03 Markov E=    -402.7336704     t=   793318.2
Qu     194576 E=     -402.7336636263 steps=  373 RMS= 0.95457E-03 Markov E=    -402.7336704     t=   793319.3
Qu     194577 E=     -376.2606104317 steps=  526 RMS= 0.78723E-03 Markov E=    -402.7336636     t=   793321.0
Qu     194578 E=     -377.3760647610 steps=  887 RMS= 0.85111E-03 Markov E=    -402.7336636     t=   793324.7
Qu     194579 E=     -397.9403797830 steps=  487 RMS= 0.95727E-03 Markov E=    -402.7336636     t=   793326.3
Qu     194580 E=     -394.1205743405 steps=  683 RMS= 0.98895E-03 Markov E=    -402.7336636     t=   793328.9
Qu     194581 E=     -402.7336591474 steps=  304 RMS= 0.79128E-03 Markov E=    -402.7336636     t=   793329.7
Qu     194582 E=     -393.8776481628 steps=  488 RMS= 0.92839E-03 Markov E=    -402.7336591     t=   793331.3
Qu     194583 E=     -393.6083258832 steps=  585 RMS= 0.91800E-03 Markov E=    -402.7336591     t=   793333.5
Qu     194584 E=     -387.3937207396 steps=  855 RMS= 0.66929E-03 Markov E=    -402.7336591     t=   793337.0
Qu     194585 E=     3284.5386025785 steps=  799 RMS= 0.47399E-03 Markov E=    -402.7336591     t=   793340.2
Qu     194586 E=     -391.5371388059 steps=  568 RMS= 0.73954E-03 Markov E=    -402.7336591     t=   793342.3
Qu     194587 E=     -391.8777359752 steps=  587 RMS= 0.92193E-03 Markov E=    -402.7336591     t=   793344.5
Qu     194588 E=     -402.7336709905 steps=  508 RMS= 0.92698E-03 Markov E=    -402.7336591     t=   793346.2
Qu     194589 E=     -379.2098142401 steps=  991 RMS= 0.85719E-03 Markov E=    -402.7336710     t=   793350.4
Qu     194590 E=     3281.9741571064 steps=  915 RMS= 0.54796E-03 Markov E=    -402.7336710     t=   793354.3
Qu     194591 E=     -402.7336458569 steps=  296 RMS= 0.93953E-03 Markov E=    -402.7336710     t=   793355.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194592  did not converge
Qu     194592 E=   602273.6770801458 steps= 8094 RMS= 0.60276E-02 Markov E=    -402.7336459     t=   793398.9
Qu     194593 E=     -385.3435558239 steps=  805 RMS= 0.95125E-03 Markov E=    -402.7336459     t=   793402.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194594  did not converge
Qu     194594 E=     -390.8605906041 steps=  985 RMS= 0.24164E-01 Markov E=    -402.7336459     t=   793406.4
Qu     194595 E=     -384.4998019313 steps=  497 RMS= 0.92747E-03 Markov E=    -402.7336459     t=   793408.1
Qu     194596 E=     -385.6545418722 steps=  772 RMS= 0.62807E-03 Markov E=    -402.7336459     t=   793411.1
Qu     194597 E=     -394.1368382794 steps=  794 RMS= 0.83185E-03 Markov E=    -402.7336459     t=   793414.3
Qu     194598 E=     -381.0334354687 steps=  624 RMS= 0.99595E-03 Markov E=    -402.7336459     t=   793416.7
Qu     194599 E=     -391.0428203882 steps=  844 RMS= 0.67059E-03 Markov E=    -402.7336459     t=   793420.2
Qu     194600 E=     -403.9991555065 steps=  486 RMS= 0.90240E-03 Markov E=    -402.7336459     t=   793421.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     194601 E=     -404.8732360777 steps=  389 RMS= 0.93932E-03 Markov E=    -403.9991555     t=   793423.0
Qu     194602 E=     -403.6280616915 steps=  405 RMS= 0.83282E-03 Markov E=    -404.8732361     t=   793424.2
Qu     194603 E=     -393.9306275827 steps=  668 RMS= 0.90940E-03 Markov E=    -403.6280617     t=   793426.8
Qu     194604 E=     -393.1697808195 steps=  739 RMS= 0.49697E-03 Markov E=    -403.6280617     t=   793429.7
Qu     194605 E=     -388.4920966168 steps=  907 RMS= 0.98660E-03 Markov E=    -403.6280617     t=   793433.5
Qu     194606 E=     -390.2198219518 steps=  672 RMS= 0.88158E-03 Markov E=    -403.6280617     t=   793436.0
Qu     194607 E=     -403.6191744317 steps=  418 RMS= 0.96597E-03 Markov E=    -403.6280617     t=   793437.3
Qu     194608 E=     -403.6191587917 steps=  364 RMS= 0.83782E-03 Markov E=    -403.6191744     t=   793438.3
Qu     194609 E=     -403.6280605747 steps=  408 RMS= 0.92790E-03 Markov E=    -403.6191588     t=   793439.6
Qu     194610 E=     -392.1507128762 steps=  582 RMS= 0.98439E-03 Markov E=    -403.6280606     t=   793441.7
Qu     194611 E=     -386.5091196651 steps=  787 RMS= 0.96488E-03 Markov E=    -403.6280606     t=   793444.8
Qu     194612 E=     -392.2557515248 steps=  784 RMS= 0.76821E-03 Markov E=    -403.6280606     t=   793447.9
Qu     194613 E=     -394.8730464678 steps=  434 RMS= 0.87407E-03 Markov E=    -403.6280606     t=   793449.2
Qu     194614 E=     -403.6280566906 steps=  567 RMS= 0.98920E-03 Markov E=    -403.6280606     t=   793451.3
Qu     194615 E=     -387.8034180317 steps=  748 RMS= 0.64883E-03 Markov E=    -403.6280567     t=   793454.3
Qu     194616 E=     -389.7372202016 steps=  829 RMS= 0.72683E-03 Markov E=    -403.6280567     t=   793457.8
Qu     194617 E=     -403.6191908177 steps=  499 RMS= 0.85489E-03 Markov E=    -403.6280567     t=   793459.5
Qu     194618 E=     -391.6791865173 steps=  599 RMS= 0.93726E-03 Markov E=    -403.6191908     t=   793461.7
Qu     194619 E=     -397.8975999687 steps=  467 RMS= 0.84827E-03 Markov E=    -403.6191908     t=   793463.2
Qu     194620 E=     -403.6299951927 steps=  548 RMS= 0.94022E-03 Markov E=    -403.6191908     t=   793465.2
Qu     194621 E=     -376.4055048316 steps=  820 RMS= 0.79782E-03 Markov E=    -403.6299952     t=   793468.5
Qu     194622 E=     -384.7786943489 steps=  676 RMS= 0.92758E-03 Markov E=    -403.6299952     t=   793471.1
Qu     194623 E=     -384.9471813815 steps=  901 RMS= 0.92777E-03 Markov E=    -403.6299952     t=   793475.0
Qu     194624 E=     -386.5506704999 steps=  566 RMS= 0.97704E-03 Markov E=    -403.6299952     t=   793477.0
Qu     194625 E=     -394.4524251215 steps=  494 RMS= 0.55097E-03 Markov E=    -403.6299952     t=   793478.6
Qu     194626 E=     -375.4191485110 steps=  564 RMS= 0.86952E-03 Markov E=    -403.6299952     t=   793480.6
Qu     194627 E=     -386.0050966464 steps=  631 RMS= 0.98058E-03 Markov E=    -403.6299952     t=   793482.9
Qu     194628 E=     -403.6191636832 steps=  466 RMS= 0.77466E-03 Markov E=    -403.6299952     t=   793484.4
Qu     194629 E=     -403.6191641927 steps=  384 RMS= 0.97846E-03 Markov E=    -403.6191637     t=   793485.5
Qu     194630 E=     -388.6344606601 steps=  796 RMS= 0.89350E-03 Markov E=    -403.6191642     t=   793488.8
Qu     194631 E=     -403.6190607066 steps=  657 RMS= 0.91926E-03 Markov E=    -403.6191642     t=   793491.4
Qu     194632 E=     -397.8941902835 steps=  440 RMS= 0.74296E-03 Markov E=    -403.6190607     t=   793492.8
Qu     194633 E=     -390.0637755516 steps=  547 RMS= 0.97683E-03 Markov E=    -403.6190607     t=   793494.7
Qu     194634 E=     -383.4925779765 steps= 1200 RMS= 0.76527E-03 Markov E=    -403.6190607     t=   793500.0
Qu     194635 E=     -403.6191488710 steps=  385 RMS= 0.99630E-03 Markov E=    -403.6190607     t=   793501.2
Qu     194636 E=     -392.8346282969 steps=  520 RMS= 0.92686E-03 Markov E=    -403.6191489     t=   793503.0
Qu     194637 E=     -399.8384755210 steps=  637 RMS= 0.83464E-03 Markov E=    -403.6191489     t=   793505.4
Qu     194638 E=     -404.6484772549 steps=  455 RMS= 0.91891E-03 Markov E=    -403.6191489     t=   793506.9
Qu     194639 E=     -404.6483921150 steps=  757 RMS= 0.99352E-03 Markov E=    -404.6484773     t=   793510.0
Qu     194640 E=     -393.1464839838 steps=  953 RMS= 0.96519E-03 Markov E=    -404.6483921     t=   793514.2
Qu     194641 E=     -390.7368253282 steps=  952 RMS= 0.65585E-03 Markov E=    -404.6483921     t=   793518.3
Qu     194642 E=     -386.5094803060 steps=  812 RMS= 0.70794E-03 Markov E=    -404.6483921     t=   793521.5
Qu     194643 E=     -405.0441716347 steps=  800 RMS= 0.94578E-03 Markov E=    -404.6483921     t=   793524.8
Qu     194644 E=     -399.7287313516 steps=  684 RMS= 0.92433E-03 Markov E=    -405.0441716     t=   793527.5
Qu     194645 E=     -390.9687164647 steps=  498 RMS= 0.98679E-03 Markov E=    -405.0441716     t=   793529.2
Qu     194646 E=     -404.8731764970 steps=  315 RMS= 0.98345E-03 Markov E=    -405.0441716     t=   793530.0
Qu     194647 E=     -392.3197011564 steps=  928 RMS= 0.92129E-03 Markov E=    -404.8731765     t=   793534.1
Qu     194648 E=     -404.8732317096 steps=  422 RMS= 0.90788E-03 Markov E=    -404.8731765     t=   793535.4
Qu     194649 E=     -404.8732238178 steps=  942 RMS= 0.97422E-03 Markov E=    -404.8732317     t=   793539.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194650  did not converge
Qu     194650 E=     -387.4816676903 steps=  995 RMS= 0.39384E-01 Markov E=    -404.8732238     t=   793543.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     194651 E=     -384.3610429930 steps=  696 RMS= 0.81192E-03 Markov E=    -404.8732238     t=   793546.5
Qu     194652 E=     -404.8732435262 steps= 1037 RMS= 0.94136E-03 Markov E=    -404.8732238     t=   793551.1
Qu     194653 E=     -403.9991586818 steps=  633 RMS= 0.85733E-03 Markov E=    -404.8732435     t=   793553.5
Qu     194654 E=     -404.8732333587 steps=  409 RMS= 0.91091E-03 Markov E=    -404.8732435     t=   793554.8
Qu     194655 E=     -392.5785075675 steps=  820 RMS= 0.99753E-03 Markov E=    -404.8732334     t=   793558.1
Qu     194656 E=     -389.3743113462 steps= 1239 RMS= 0.90027E-03 Markov E=    -404.8732334     t=   793563.8
Qu     194657 E=     -404.8732206791 steps=  343 RMS= 0.92044E-03 Markov E=    -404.8732334     t=   793564.7
Qu     194658 E=     -394.4754773697 steps= 1029 RMS= 0.97951E-03 Markov E=    -404.8732207     t=   793569.3
Qu     194659 E=     2997.9411655116 steps=  987 RMS= 0.98042E-03 Markov E=    -404.8732207     t=   793573.5
Qu     194660 E=     -377.1761983075 steps=  839 RMS= 0.65234E-03 Markov E=    -404.8732207     t=   793576.9
Qu     194661 E=     -404.6484591222 steps=  420 RMS= 0.96226E-03 Markov E=    -404.8732207     t=   793578.2
Qu     194662 E=     -404.8732107486 steps=  434 RMS= 0.96393E-03 Markov E=    -404.6484591     t=   793579.6
Qu     194663 E=     -391.4105371369 steps=  962 RMS= 0.66151E-03 Markov E=    -404.8732107     t=   793583.7
Qu     194664 E=     -386.9387960861 steps=  815 RMS= 0.86919E-03 Markov E=    -404.8732107     t=   793587.0
Qu     194665 E=     -404.8732249383 steps=  609 RMS= 0.97677E-03 Markov E=    -404.8732107     t=   793589.3
Qu     194666 E=     -390.9440042486 steps=  586 RMS= 0.92136E-03 Markov E=    -404.8732249     t=   793591.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194667  did not converge
Qu     194667 E=     -388.3471704142 steps=  991 RMS= 0.90923E-02 Markov E=    -404.8732249     t=   793595.9
Qu     194668 E=     -395.2191183287 steps=  479 RMS= 0.75159E-03 Markov E=    -404.8732249     t=   793597.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194669  did not converge
Qu     194669 E=   554683.8236541487 steps=  261 RMS=  33.422     Markov E=    -404.8732249     t=   793599.1
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     194670 E=     -401.4878560329 steps=  498 RMS= 0.74587E-03 Markov E=    -404.8732249     t=   793600.8
Qu     194671 E=     -385.4061565674 steps=  692 RMS= 0.69565E-03 Markov E=    -404.8732249     t=   793603.5
Qu     194672 E=     -387.6421079433 steps=  758 RMS= 0.96729E-03 Markov E=    -404.8732249     t=   793606.5
Qu     194673 E=     -383.9404302223 steps=  676 RMS= 0.90407E-03 Markov E=    -404.8732249     t=   793609.1
Qu     194674 E=     -404.8732267357 steps=  575 RMS= 0.95370E-03 Markov E=    -404.8732249     t=   793611.2
Qu     194675 E=     -404.6484631403 steps=  458 RMS= 0.95460E-03 Markov E=    -404.8732267     t=   793612.7
Qu     194676 E=     -391.4795312558 steps=  866 RMS= 0.90433E-03 Markov E=    -404.6484631     t=   793616.4
Qu     194677 E=     -400.1291119906 steps=  466 RMS= 0.86710E-03 Markov E=    -404.6484631     t=   793617.9
Qu     194678 E=     -377.9735926329 steps=  841 RMS= 0.99263E-03 Markov E=    -404.6484631     t=   793621.5
Qu     194679 E=     -404.6484468850 steps=  610 RMS= 0.97290E-03 Markov E=    -404.6484631     t=   793623.8
Qu     194680 E=     -385.0396798420 steps=  815 RMS= 0.97522E-03 Markov E=    -404.6484469     t=   793627.0
Qu     194681 E=     2106.7752723447 steps=  657 RMS= 0.80662E-03 Markov E=    -404.6484469     t=   793629.6
Qu     194682 E=     -391.4917876641 steps=  907 RMS= 0.93718E-03 Markov E=    -404.6484469     t=   793633.5
Qu     194683 E=     -394.4524232162 steps=  597 RMS= 0.47920E-03 Markov E=    -404.6484469     t=   793635.7
Qu     194684 E=     -404.8732284079 steps=  808 RMS= 0.94703E-03 Markov E=    -404.6484469     t=   793639.0
Qu     194685 E=     -393.3613620677 steps=  628 RMS= 0.99828E-03 Markov E=    -404.8732284     t=   793641.4
Qu     194686 E=     -393.5485432604 steps= 1243 RMS= 0.99890E-03 Markov E=    -404.8732284     t=   793646.9
Qu     194687 E=     -385.4240819225 steps=  772 RMS= 0.82753E-03 Markov E=    -404.8732284     t=   793650.0
Qu     194688 E=     -404.8732368764 steps=  563 RMS= 0.81893E-03 Markov E=    -404.8732284     t=   793652.1
Qu     194689 E=     -404.6484700112 steps=  484 RMS= 0.94997E-03 Markov E=    -404.8732369     t=   793653.7
Qu     194690 E=     -391.5045884577 steps=  503 RMS= 0.95662E-03 Markov E=    -404.6484700     t=   793655.4
Qu     194691 E=     -383.4487646908 steps= 1009 RMS= 0.80110E-03 Markov E=    -404.6484700     t=   793659.9
Qu     194692 E=     -404.7190165799 steps=  492 RMS= 0.82199E-03 Markov E=    -404.6484700     t=   793661.5
Qu     194693 E=     -404.8732075511 steps=  359 RMS= 0.97197E-03 Markov E=    -404.7190166     t=   793662.5
Qu     194694 E=     -404.8731929549 steps=  392 RMS= 0.98204E-03 Markov E=    -404.8732076     t=   793663.7
Qu     194695 E=     -404.8733209314 steps=  661 RMS= 0.99634E-03 Markov E=    -404.8731930     t=   793666.2
Qu     194696 E=     -393.5164092253 steps=  632 RMS= 0.76289E-03 Markov E=    -404.8733209     t=   793668.7
Qu     194697 E=     -401.1089161294 steps=  747 RMS= 0.88487E-03 Markov E=    -404.8733209     t=   793671.7
Qu     194698 E=     -404.8757120892 steps=  619 RMS= 0.98298E-03 Markov E=    -404.8733209     t=   793674.0
Qu     194699 E=     -400.6907206615 steps=  593 RMS= 0.75482E-03 Markov E=    -404.8757121     t=   793676.2
Qu     194700 E=     -383.3495833435 steps=  894 RMS= 0.90906E-03 Markov E=    -404.8757121     t=   793679.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     194701 E=     -397.2491612417 steps=  489 RMS= 0.84378E-03 Markov E=    -404.8757121     t=   793681.5
Qu     194702 E=     -404.8732012006 steps=  336 RMS= 0.84861E-03 Markov E=    -404.8757121     t=   793682.5
Qu     194703 E=     -404.8732301772 steps=  508 RMS= 0.91839E-03 Markov E=    -404.8732012     t=   793684.2
Qu     194704 E=     -389.8896006805 steps=  555 RMS= 0.95726E-03 Markov E=    -404.8732302     t=   793686.2
Qu     194705 E=     -404.6484697791 steps=  578 RMS= 0.95677E-03 Markov E=    -404.8732302     t=   793688.3
Qu     194706 E=     -374.2570489011 steps=  818 RMS= 0.95021E-03 Markov E=    -404.6484698     t=   793691.6
Qu     194707 E=     -392.1713907763 steps= 1359 RMS= 0.79674E-03 Markov E=    -404.6484698     t=   793697.7
Qu     194708 E=     -388.4709703234 steps=  517 RMS= 0.92570E-03 Markov E=    -404.6484698     t=   793699.5
Qu     194709 E=     -390.5855047023 steps= 1183 RMS= 0.97092E-03 Markov E=    -404.6484698     t=   793704.9
Qu     194710 E=     -404.8732361436 steps=  784 RMS= 0.82602E-03 Markov E=    -404.6484698     t=   793708.1
Qu     194711 E=     -386.7184481826 steps=  827 RMS= 0.85334E-03 Markov E=    -404.8732361     t=   793711.4
Qu     194712 E=     -404.6484400100 steps=  630 RMS= 0.93733E-03 Markov E=    -404.8732361     t=   793713.8
Qu     194713 E=     -404.8732343224 steps=  383 RMS= 0.95152E-03 Markov E=    -404.6484400     t=   793715.0
Qu     194714 E=     -404.4770974219 steps=  709 RMS= 0.91604E-03 Markov E=    -404.8732343     t=   793717.8
Qu     194715 E=     -404.4770903073 steps=  525 RMS= 0.91053E-03 Markov E=    -404.4770974     t=   793719.6
Qu     194716 E=     -400.0138591141 steps=  533 RMS= 0.85019E-03 Markov E=    -404.4770903     t=   793721.4
Qu     194717 E=     -392.0645339419 steps=  694 RMS= 0.86790E-03 Markov E=    -404.4770903     t=   793724.1
Qu     194718 E=     -404.4770871362 steps=  669 RMS= 0.93539E-03 Markov E=    -404.4770903     t=   793726.7
Qu     194719 E=     -388.9203351829 steps=  637 RMS= 0.78173E-03 Markov E=    -404.4770871     t=   793729.2
Qu     194720 E=     -385.9770384489 steps=  734 RMS= 0.84296E-03 Markov E=    -404.4770871     t=   793732.2
Qu     194721 E=     -388.0806588451 steps=  889 RMS= 0.67472E-03 Markov E=    -404.4770871     t=   793735.9
Qu     194722 E=     -393.0838205022 steps=  720 RMS= 0.97653E-03 Markov E=    -404.4770871     t=   793738.7
Qu     194723 E=     -387.6548476859 steps=  502 RMS= 0.88870E-03 Markov E=    -404.4770871     t=   793740.4
Qu     194724 E=     -393.0909462903 steps=  489 RMS= 0.85202E-03 Markov E=    -404.4770871     t=   793742.1
Qu     194725 E=     -387.6455275427 steps=  636 RMS= 0.96784E-03 Markov E=    -404.4770871     t=   793744.6
Qu     194726 E=     -404.2900268751 steps=  419 RMS= 0.91224E-03 Markov E=    -404.4770871     t=   793745.8
Qu     194727 E=     -404.4770904569 steps=  336 RMS= 0.74893E-03 Markov E=    -404.2900269     t=   793746.7
Qu     194728 E=     -404.2900266179 steps=  434 RMS= 0.98345E-03 Markov E=    -404.4770905     t=   793748.1
Qu     194729 E=     -386.8809889198 steps=  655 RMS= 0.99759E-03 Markov E=    -404.2900266     t=   793750.6
Qu     194730 E=     -394.0984681151 steps=  616 RMS= 0.86124E-03 Markov E=    -404.2900266     t=   793752.9
Qu     194731 E=     -395.5263410391 steps=  753 RMS= 0.90960E-03 Markov E=    -404.2900266     t=   793756.0
Qu     194732 E=     -400.0138074002 steps=  669 RMS= 0.77361E-03 Markov E=    -404.2900266     t=   793758.6
Qu     194733 E=     -385.4186670261 steps=  706 RMS= 0.69601E-03 Markov E=    -404.2900266     t=   793761.3
Qu     194734 E=     -389.3267433105 steps=  842 RMS= 0.95988E-03 Markov E=    -404.2900266     t=   793764.8
Qu     194735 E=     -389.8989793607 steps=  863 RMS= 0.98461E-03 Markov E=    -404.2900266     t=   793768.4
Qu     194736 E=     -383.7824142436 steps=  749 RMS= 0.79718E-03 Markov E=    -404.2900266     t=   793771.3
Qu     194737 E=     -396.1603059195 steps=  427 RMS= 0.73526E-03 Markov E=    -404.2900266     t=   793772.7
Qu     194738 E=     -398.9190472283 steps=  527 RMS= 0.91651E-03 Markov E=    -404.2900266     t=   793774.5
Qu     194739 E=     -395.3756896276 steps=  625 RMS= 0.82508E-03 Markov E=    -404.2900266     t=   793776.9
Qu     194740 E=     -402.6109838266 steps=  339 RMS= 0.97593E-03 Markov E=    -404.2900266     t=   793777.8
Qu     194741 E=     -402.5382310368 steps=  650 RMS= 0.81786E-03 Markov E=    -402.6109838     t=   793780.4
Qu     194742 E=     -402.5382205322 steps=  513 RMS= 0.93793E-03 Markov E=    -402.5382310     t=   793782.1
Qu     194743 E=     -401.9320081047 steps=  454 RMS= 0.91595E-03 Markov E=    -402.5382205     t=   793783.6
Qu     194744 E=     -391.2392913226 steps=  752 RMS= 0.95566E-03 Markov E=    -401.9320081     t=   793786.7
Qu     194745 E=     -387.6400873292 steps=  537 RMS= 0.96126E-03 Markov E=    -401.9320081     t=   793788.5
Qu     194746 E=     -402.2343376288 steps=  614 RMS= 0.95883E-03 Markov E=    -401.9320081     t=   793790.8
Qu     194747 E=     -402.2014424917 steps=  492 RMS= 0.82689E-03 Markov E=    -402.2343376     t=   793792.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194748  did not converge
Qu     194748 E=     -391.9142339020 steps=  991 RMS= 0.43552E-01 Markov E=    -402.2014425     t=   793796.9
Qu     194749 E=     -375.8756727533 steps=  784 RMS= 0.72819E-03 Markov E=    -402.2014425     t=   793800.1
Qu     194750 E=     -402.2013965383 steps=  469 RMS= 0.87417E-03 Markov E=    -402.2014425     t=   793801.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     194751 E=     -399.1632532644 steps=  411 RMS= 0.98882E-03 Markov E=    -402.2013965     t=   793803.0
Qu     194752 E=     -390.5389104125 steps=  628 RMS= 0.84894E-03 Markov E=    -402.2013965     t=   793805.4
Qu     194753 E=     -401.5055410192 steps=  453 RMS= 0.95464E-03 Markov E=    -402.2013965     t=   793806.8
Qu     194754 E=     -395.7474496615 steps=  565 RMS= 0.90312E-03 Markov E=    -402.2013965     t=   793808.8
Qu     194755 E=     -395.7591204090 steps=  803 RMS= 0.95741E-03 Markov E=    -402.2013965     t=   793812.2
Qu     194756 E=     -396.0506796517 steps=  480 RMS= 0.95262E-03 Markov E=    -402.2013965     t=   793813.8
Qu     194757 E=     -402.2014362859 steps=  464 RMS= 0.83417E-03 Markov E=    -402.2013965     t=   793815.3
Qu     194758 E=     -400.7441538904 steps=  679 RMS= 0.87677E-03 Markov E=    -402.2014363     t=   793817.9
Qu     194759 E=     -389.7988918033 steps=  737 RMS= 0.86342E-03 Markov E=    -402.2014363     t=   793820.8
Qu     194760 E=     -402.2014368101 steps=  418 RMS= 0.60737E-03 Markov E=    -402.2014363     t=   793822.1
Qu     194761 E=     -398.5515383947 steps=  350 RMS= 0.95461E-03 Markov E=    -402.2014368     t=   793823.2
Qu     194762 E=     -389.6836008947 steps=  595 RMS= 0.89896E-03 Markov E=    -402.2014368     t=   793825.4
Qu     194763 E=     -384.7138654002 steps=  914 RMS= 0.98799E-03 Markov E=    -402.2014368     t=   793829.1
Qu     194764 E=     -388.6529223169 steps=  585 RMS= 0.86700E-03 Markov E=    -402.2014368     t=   793831.3
Qu     194765 E=     -393.5786313191 steps=  739 RMS= 0.91136E-03 Markov E=    -402.2014368     t=   793834.3
Qu     194766 E=     2100.1664933843 steps=  738 RMS= 0.97285E-03 Markov E=    -402.2014368     t=   793837.2
Qu     194767 E=     -379.6673024231 steps=  725 RMS= 0.80667E-03 Markov E=    -402.2014368     t=   793840.1
Qu     194768 E=     -375.6974598545 steps=  723 RMS= 0.91641E-03 Markov E=    -402.2014368     t=   793842.9
Qu     194769 E=     -402.7243741130 steps=  695 RMS= 0.99145E-03 Markov E=    -402.2014368     t=   793845.7
Qu     194770 E=     -402.7323303204 steps=  413 RMS= 0.96126E-03 Markov E=    -402.7243741     t=   793846.9
Qu     194771 E=     -390.7866879941 steps=  687 RMS= 0.94187E-03 Markov E=    -402.7323303     t=   793849.6
Qu     194772 E=     -389.0228331694 steps=  899 RMS= 0.93793E-03 Markov E=    -402.7323303     t=   793853.4
Qu     194773 E=     -402.7246918847 steps=  503 RMS= 0.97472E-03 Markov E=    -402.7323303     t=   793855.1
Qu     194774 E=     -402.7244107243 steps=  402 RMS= 0.97724E-03 Markov E=    -402.7246919     t=   793856.3
Qu     194775 E=     -391.3675625821 steps=  626 RMS= 0.78183E-03 Markov E=    -402.7244107     t=   793858.7
Qu     194776 E=     -401.5054958645 steps=  471 RMS= 0.93450E-03 Markov E=    -402.7244107     t=   793860.2
Qu     194777 E=     -402.7243891606 steps=  375 RMS= 0.90725E-03 Markov E=    -402.7244107     t=   793861.3
Qu     194778 E=     -390.7369392072 steps=  759 RMS= 0.85425E-03 Markov E=    -402.7243892     t=   793864.3
Qu     194779 E=     -388.3734987739 steps=  601 RMS= 0.97146E-03 Markov E=    -402.7243892     t=   793866.6
Qu     194780 E=     -395.3195867451 steps=  446 RMS= 0.89988E-03 Markov E=    -402.7243892     t=   793868.0
Qu     194781 E=     -402.7244060734 steps=  403 RMS= 0.82788E-03 Markov E=    -402.7243892     t=   793869.2
WARNING - Quench  194782  did not converge
Qu     194782 E=   554333.8606688429 steps=10000 RMS=  1.1667     Markov E=    -402.7244061     t=   793924.2
Qu     194783 E=     -391.7668565025 steps=  815 RMS= 0.99333E-03 Markov E=    -402.7244061     t=   793927.6
Qu     194784 E=     -402.7243893859 steps=  398 RMS= 0.86504E-03 Markov E=    -402.7244061     t=   793928.8
Qu     194785 E=     -402.7244033261 steps=  496 RMS= 0.83054E-03 Markov E=    -402.7243894     t=   793930.4
Qu     194786 E=     -402.7243943532 steps=  397 RMS= 0.84074E-03 Markov E=    -402.7244033     t=   793931.6
Qu     194787 E=     -392.8019825652 steps=  522 RMS= 0.98057E-03 Markov E=    -402.7243944     t=   793933.4
WARNING - Quench  194788  did not converge
Qu     194788 E=  1057391.6268181290 steps=10000 RMS=  6.6224     Markov E=    -402.7243944     t=   793986.4
Qu     194789 E=     -383.9999377607 steps=  923 RMS= 0.96722E-03 Markov E=    -402.7243944     t=   793990.3
Qu     194790 E=     -384.2301309936 steps=  815 RMS= 0.96905E-03 Markov E=    -402.7243944     t=   793993.7
Qu     194791 E=     -402.7243390506 steps=  493 RMS= 0.84980E-03 Markov E=    -402.7243944     t=   793995.4
Qu     194792 E=     -402.7243709448 steps=  439 RMS= 0.96775E-03 Markov E=    -402.7243391     t=   793996.8
Qu     194793 E=     -399.6182664287 steps=  518 RMS= 0.90766E-03 Markov E=    -402.7243709     t=   793998.5
Qu     194794 E=     -402.7243762529 steps=  647 RMS= 0.87939E-03 Markov E=    -402.7243709     t=   794001.0
Qu     194795 E=     -387.6312620941 steps= 1243 RMS= 0.42246E-03 Markov E=    -402.7243763     t=   794006.5
Qu     194796 E=     -380.7293027112 steps=  803 RMS= 0.95823E-03 Markov E=    -402.7243763     t=   794009.7
Qu     194797 E=     -395.3646790791 steps=  507 RMS= 0.91583E-03 Markov E=    -402.7243763     t=   794011.5
Qu     194798 E=     2982.9253897363 steps=  655 RMS= 0.90283E-03 Markov E=    -402.7243763     t=   794014.1
Qu     194799 E=     -392.0202661397 steps=  889 RMS= 0.83622E-03 Markov E=    -402.7243763     t=   794017.9
Qu     194800 E=     -391.7956455015 steps=  847 RMS= 0.65784E-03 Markov E=    -402.7243763     t=   794021.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     194801 E=     -402.7244120848 steps=  492 RMS= 0.96243E-03 Markov E=    -402.7243763     t=   794023.2
Qu     194802 E=     -402.7243238136 steps=  415 RMS= 0.92557E-03 Markov E=    -402.7244121     t=   794024.5
Qu     194803 E=     -373.6680037971 steps=  649 RMS= 0.89220E-03 Markov E=    -402.7243238     t=   794026.8
Qu     194804 E=     -387.3696521581 steps=  817 RMS= 0.73390E-03 Markov E=    -402.7243238     t=   794030.2
Qu     194805 E=     -389.4779515378 steps=  573 RMS= 0.98718E-03 Markov E=    -402.7243238     t=   794032.3
Qu     194806 E=     -401.3465700317 steps=  626 RMS= 0.75786E-03 Markov E=    -402.7243238     t=   794034.7
Qu     194807 E=     -394.4515982901 steps=  617 RMS= 0.75137E-03 Markov E=    -401.3465700     t=   794037.1
Qu     194808 E=     -401.3465526763 steps=  645 RMS= 0.91310E-03 Markov E=    -401.3465700     t=   794039.6
Qu     194809 E=     -390.2447396878 steps=  498 RMS= 0.97409E-03 Markov E=    -401.3465527     t=   794041.3
Qu     194810 E=     -387.7980588768 steps=  859 RMS= 0.57263E-03 Markov E=    -401.3465527     t=   794044.8
Qu     194811 E=     -379.6475008862 steps=  814 RMS= 0.98384E-03 Markov E=    -401.3465527     t=   794048.2
Qu     194812 E=     2100.8675072228 steps=  720 RMS= 0.72437E-03 Markov E=    -401.3465527     t=   794051.1
Qu     194813 E=     -393.1675763385 steps=  492 RMS= 0.76075E-03 Markov E=    -401.3465527     t=   794052.8
Qu     194814 E=     -401.3465314453 steps=  614 RMS= 0.81831E-03 Markov E=    -401.3465527     t=   794055.1
Qu     194815 E=     -394.7568563404 steps=  605 RMS= 0.92953E-03 Markov E=    -401.3465314     t=   794057.3
Qu     194816 E=     -392.9995247736 steps=  740 RMS= 0.82714E-03 Markov E=    -401.3465314     t=   794060.3
Qu     194817 E=     -396.7821187063 steps=  478 RMS= 0.95701E-03 Markov E=    -401.3465314     t=   794061.9
Qu     194818 E=     -381.1662509692 steps= 1197 RMS= 0.73245E-03 Markov E=    -401.3465314     t=   794067.2
Qu     194819 E=     -398.3916632003 steps=  397 RMS= 0.86748E-03 Markov E=    -401.3465314     t=   794068.4
Qu     194820 E=     2987.1906925337 steps=  636 RMS= 0.88591E-03 Markov E=    -401.3465314     t=   794070.9
Qu     194821 E=     -396.2171387811 steps=  627 RMS= 0.94367E-03 Markov E=    -401.3465314     t=   794073.3
Qu     194822 E=     -401.8876314376 steps=  800 RMS= 0.89350E-03 Markov E=    -396.2171388     t=   794076.6
Qu     194823 E=     -401.8876026760 steps=  428 RMS= 0.81559E-03 Markov E=    -401.8876314     t=   794078.0
Qu     194824 E=     -398.8672098475 steps=  487 RMS= 0.91662E-03 Markov E=    -401.8876027     t=   794079.6
Qu     194825 E=     -398.8672060459 steps=  750 RMS= 0.87077E-03 Markov E=    -398.8672098     t=   794082.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194826  did not converge
Qu     194826 E=     -386.6197402613 steps=  998 RMS= 0.74654E-02 Markov E=    -398.8672060     t=   794087.1
Qu     194827 E=     2139.3006256643 steps= 1015 RMS= 0.68215E-03 Markov E=    -398.8672060     t=   794091.7
Qu     194828 E=     -398.6596909109 steps=  837 RMS= 0.91229E-03 Markov E=    -398.8672060     t=   794095.2
Qu     194829 E=     -390.3115415836 steps=  619 RMS= 0.89254E-03 Markov E=    -398.6596909     t=   794097.5
Qu     194830 E=     -398.6596226115 steps=  510 RMS= 0.87645E-03 Markov E=    -398.6596909     t=   794099.2
Qu     194831 E=     -388.4554737079 steps=  806 RMS= 0.99478E-03 Markov E=    -398.6596226     t=   794102.4
Qu     194832 E=     -382.9937554651 steps=  814 RMS= 0.92233E-03 Markov E=    -398.6596226     t=   794105.7
Qu     194833 E=     -392.0282065104 steps= 1127 RMS= 0.96498E-03 Markov E=    -398.6596226     t=   794110.8
Qu     194834 E=     -386.5138458890 steps=  532 RMS= 0.95835E-03 Markov E=    -398.6596226     t=   794112.6
Qu     194835 E=     -401.5333770618 steps=  441 RMS= 0.78083E-03 Markov E=    -398.6596226     t=   794114.0
Qu     194836 E=     -374.9254286522 steps=  579 RMS= 0.98379E-03 Markov E=    -401.5333771     t=   794116.2
Qu     194837 E=     -395.6540214471 steps= 1094 RMS= 0.62083E-03 Markov E=    -401.5333771     t=   794121.3
Qu     194838 E=     -387.9675049698 steps=  777 RMS= 0.77265E-03 Markov E=    -401.5333771     t=   794124.5
Qu     194839 E=     -395.8409443476 steps=  710 RMS= 0.83256E-03 Markov E=    -401.5333771     t=   794127.3
Qu     194840 E=     -397.2163907091 steps=  628 RMS= 0.92497E-03 Markov E=    -401.5333771     t=   794129.7
Qu     194841 E=     -401.5326604224 steps=  600 RMS= 0.96806E-03 Markov E=    -401.5333771     t=   794132.0
Qu     194842 E=     -397.4980098336 steps=  617 RMS= 0.99855E-03 Markov E=    -401.5326604     t=   794134.4
Qu     194843 E=     -380.4498283266 steps= 1020 RMS= 0.97933E-03 Markov E=    -401.5326604     t=   794138.9
Qu     194844 E=     -401.9122714188 steps=  532 RMS= 0.82302E-03 Markov E=    -401.5326604     t=   794140.8
Qu     194845 E=     -396.8563759381 steps=  658 RMS= 0.97537E-03 Markov E=    -401.9122714     t=   794143.4
Qu     194846 E=     -396.5485360460 steps=  755 RMS= 0.95013E-03 Markov E=    -401.9122714     t=   794146.5
Qu     194847 E=     -382.3185795271 steps=  626 RMS= 0.87095E-03 Markov E=    -401.9122714     t=   794148.9
Qu     194848 E=     -389.7050809181 steps=  954 RMS= 0.85275E-03 Markov E=    -401.9122714     t=   794153.0
Qu     194849 E=     -390.1518508824 steps= 1103 RMS= 0.89251E-03 Markov E=    -401.9122714     t=   794158.0
Qu     194850 E=     -395.4053638995 steps=  641 RMS= 0.82385E-03 Markov E=    -401.9122714     t=   794160.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     194851 E=     -398.9219936053 steps=  628 RMS= 0.95262E-03 Markov E=    -401.9122714     t=   794162.9
Qu     194852 E=     -399.1903232885 steps=  546 RMS= 0.92212E-03 Markov E=    -401.9122714     t=   794164.9
Qu     194853 E=     -397.4435676293 steps=  450 RMS= 0.77265E-03 Markov E=    -401.9122714     t=   794166.3
Qu     194854 E=     -401.8876179968 steps=  454 RMS= 0.94207E-03 Markov E=    -401.9122714     t=   794167.8
Qu     194855 E=     -390.0968053040 steps=  454 RMS= 0.67047E-03 Markov E=    -401.8876180     t=   794169.2
Qu     194856 E=     -398.8374690328 steps=  860 RMS= 0.98099E-03 Markov E=    -401.8876180     t=   794172.9
Qu     194857 E=     -393.3241862542 steps=  814 RMS= 0.80081E-03 Markov E=    -398.8374690     t=   794176.2
Qu     194858 E=     -391.7391035226 steps=  447 RMS= 0.98371E-03 Markov E=    -393.3241863     t=   794177.6
Qu     194859 E=     -393.3242767245 steps=  435 RMS= 0.89002E-03 Markov E=    -393.3241863     t=   794179.0
Qu     194860 E=     -391.7390123829 steps=  490 RMS= 0.94152E-03 Markov E=    -393.3242767     t=   794180.6
Qu     194861 E=     -390.0675695364 steps=  797 RMS= 0.72557E-03 Markov E=    -393.3242767     t=   794183.8
Qu     194862 E=     3270.7961001497 steps=  890 RMS= 0.69869E-03 Markov E=    -393.3242767     t=   794187.6
Qu     194863 E=     -393.3243019975 steps=  635 RMS= 0.83246E-03 Markov E=    -393.3242767     t=   794190.1
Qu     194864 E=     -392.3275833693 steps=  693 RMS= 0.87628E-03 Markov E=    -393.3243020     t=   794192.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194865  did not converge
Qu     194865 E=   554463.4006889643 steps= 5179 RMS= 0.13824E-01 Markov E=    -393.3243020     t=   794220.5
Qu     194866 E=     -391.8256340276 steps=  641 RMS= 0.82756E-03 Markov E=    -393.3243020     t=   794222.9
Qu     194867 E=     -393.2164360576 steps=  539 RMS= 0.89459E-03 Markov E=    -393.3243020     t=   794224.9
Qu     194868 E=     -390.1342083632 steps=  782 RMS= 0.89771E-03 Markov E=    -393.2164361     t=   794228.1
Qu     194869 E=     -389.9535346765 steps=  778 RMS= 0.76747E-03 Markov E=    -393.2164361     t=   794231.2
Qu     194870 E=     -393.2217024286 steps=  891 RMS= 0.91060E-03 Markov E=    -393.2164361     t=   794235.0
Qu     194871 E=     -393.2155021469 steps=  530 RMS= 0.95438E-03 Markov E=    -393.2217024     t=   794236.9
Qu     194872 E=     -394.2096754401 steps=  933 RMS= 0.99891E-03 Markov E=    -393.2155021     t=   794240.9
Qu     194873 E=     -398.5048417102 steps=  529 RMS= 0.95321E-03 Markov E=    -394.2096754     t=   794242.8
Qu     194874 E=     -386.5954451242 steps=  790 RMS= 0.70674E-03 Markov E=    -398.5048417     t=   794245.9
Qu     194875 E=     -398.5047885179 steps=  438 RMS= 0.79486E-03 Markov E=    -398.5048417     t=   794247.3
Qu     194876 E=     -390.3124949723 steps=  420 RMS= 0.99034E-03 Markov E=    -398.5047885     t=   794248.5
Qu     194877 E=     -392.7561227179 steps=  796 RMS= 0.82695E-03 Markov E=    -398.5047885     t=   794251.8
Qu     194878 E=     -396.7828286627 steps=  665 RMS= 0.85377E-03 Markov E=    -398.5047885     t=   794254.4
Qu     194879 E=     3277.3781321827 steps=  569 RMS= 0.79418E-03 Markov E=    -398.5047885     t=   794256.5
Qu     194880 E=     -394.8830145087 steps=  533 RMS= 0.80496E-03 Markov E=    -398.5047885     t=   794258.4
Qu     194881 E=     -385.5424107349 steps=  789 RMS= 0.98180E-03 Markov E=    -398.5047885     t=   794261.5
Qu     194882 E=     -391.8991610542 steps=  563 RMS= 0.92805E-03 Markov E=    -398.5047885     t=   794263.5
Qu     194883 E=     -398.5048334041 steps=  592 RMS= 0.98038E-03 Markov E=    -398.5047885     t=   794265.7
Qu     194884 E=     -397.1656428294 steps=  484 RMS= 0.88449E-03 Markov E=    -398.5048334     t=   794267.3
Qu     194885 E=     -398.5047827339 steps=  342 RMS= 0.82812E-03 Markov E=    -398.5048334     t=   794268.2
Qu     194886 E=     -367.5642826103 steps= 1081 RMS= 0.87567E-03 Markov E=    -398.5047827     t=   794273.1
Qu     194887 E=     -394.1325222888 steps=  656 RMS= 0.90434E-03 Markov E=    -398.5047827     t=   794275.6
Qu     194888 E=     -398.5048196208 steps=  739 RMS= 0.89842E-03 Markov E=    -398.5047827     t=   794278.5
Qu     194889 E=     -377.8748640235 steps=  718 RMS= 0.78511E-03 Markov E=    -398.5048196     t=   794281.4
Qu     194890 E=     -391.4308858651 steps=  638 RMS= 0.87255E-03 Markov E=    -398.5048196     t=   794283.8
Qu     194891 E=     -387.6392844384 steps=  900 RMS= 0.92412E-03 Markov E=    -398.5048196     t=   794287.4
Qu     194892 E=     -398.5047803337 steps=  391 RMS= 0.90914E-03 Markov E=    -398.5048196     t=   794288.6
Qu     194893 E=     -387.8270635316 steps=  876 RMS= 0.84600E-03 Markov E=    -398.5047803     t=   794292.2
Qu     194894 E=     -389.0012849740 steps=  721 RMS= 0.74888E-03 Markov E=    -398.5047803     t=   794295.0
Qu     194895 E=     -398.5048280746 steps=  381 RMS= 0.91009E-03 Markov E=    -398.5047803     t=   794296.1
Qu     194896 E=     -383.0625206599 steps=  604 RMS= 0.78214E-03 Markov E=    -398.5048281     t=   794298.4
Qu     194897 E=     -398.5047980464 steps=  377 RMS= 0.99236E-03 Markov E=    -398.5048281     t=   794299.5
Qu     194898 E=     -390.8357741570 steps=  478 RMS= 0.80143E-03 Markov E=    -398.5047980     t=   794301.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194899  did not converge
Qu     194899 E=   147666.3902515986 steps= 4302 RMS= 0.29107E-02 Markov E=    -398.5047980     t=   794323.9
Qu     194900 E=     -393.6372201170 steps=  696 RMS= 0.99237E-03 Markov E=    -398.5047980     t=   794326.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     194901 E=     -380.5966632213 steps=  712 RMS= 0.81821E-03 Markov E=    -398.5047980     t=   794329.5
Qu     194902 E=     -388.3597171569 steps=  808 RMS= 0.97832E-03 Markov E=    -398.5047980     t=   794332.7
Qu     194903 E=     -393.2153953933 steps=  510 RMS= 0.90588E-03 Markov E=    -398.5047980     t=   794334.4
Qu     194904 E=     -391.7667205054 steps=  618 RMS= 0.91000E-03 Markov E=    -398.5047980     t=   794336.8
Qu     194905 E=     -394.4451368524 steps=  841 RMS= 0.92576E-03 Markov E=    -398.5047980     t=   794340.2
Qu     194906 E=     -378.3661870028 steps=  840 RMS= 0.92441E-03 Markov E=    -398.5047980     t=   794343.6
Qu     194907 E=     -385.5017260028 steps=  841 RMS= 0.87084E-03 Markov E=    -398.5047980     t=   794347.0
Qu     194908 E=     -398.5048353345 steps=  632 RMS= 0.76537E-03 Markov E=    -398.5047980     t=   794349.4
Qu     194909 E=     -398.9505570088 steps=  750 RMS= 0.90159E-03 Markov E=    -398.5048353     t=   794352.4
Qu     194910 E=     -387.4037662767 steps=  810 RMS= 0.81240E-03 Markov E=    -398.9505570     t=   794355.7
Qu     194911 E=     -384.1378775824 steps=  701 RMS= 0.83297E-03 Markov E=    -398.9505570     t=   794358.5
Qu     194912 E=     -394.4358955724 steps=  727 RMS= 0.88351E-03 Markov E=    -398.9505570     t=   794361.4
Qu     194913 E=     -387.2619044691 steps=  683 RMS= 0.83846E-03 Markov E=    -398.9505570     t=   794364.0
Qu     194914 E=     -390.9924337204 steps=  813 RMS= 0.81955E-03 Markov E=    -398.9505570     t=   794367.4
Qu     194915 E=     -371.2332554301 steps=  714 RMS= 0.79643E-03 Markov E=    -398.9505570     t=   794370.0
Qu     194916 E=     -398.9505576899 steps=  531 RMS= 0.85140E-03 Markov E=    -398.9505570     t=   794371.9
Qu     194917 E=     -398.2558058447 steps=  490 RMS= 0.75451E-03 Markov E=    -398.9505577     t=   794373.5
Qu     194918 E=     -384.7134555770 steps=  815 RMS= 0.94347E-03 Markov E=    -398.2558058     t=   794377.0
Qu     194919 E=     2979.0912794359 steps=  827 RMS= 0.78038E-03 Markov E=    -398.2558058     t=   794380.5
Qu     194920 E=     -387.9454448084 steps=  812 RMS= 0.99958E-03 Markov E=    -398.2558058     t=   794383.8
Qu     194921 E=     -395.1309309766 steps=  657 RMS= 0.99156E-03 Markov E=    -398.2558058     t=   794386.3
Qu     194922 E=     -384.8431439425 steps=  754 RMS= 0.70308E-03 Markov E=    -398.2558058     t=   794389.4
Qu     194923 E=     -378.5698223210 steps=  449 RMS= 0.94581E-03 Markov E=    -398.2558058     t=   794390.8
Qu     194924 E=     -398.2722871609 steps=  474 RMS= 0.69859E-03 Markov E=    -398.2558058     t=   794392.4
Qu     194925 E=     -386.5551246032 steps= 1282 RMS= 0.91454E-03 Markov E=    -398.2722872     t=   794398.0
Qu     194926 E=     -392.1107578062 steps=  768 RMS= 0.61867E-03 Markov E=    -398.2722872     t=   794401.1
Qu     194927 E=     -392.2404701795 steps=  498 RMS= 0.72366E-03 Markov E=    -398.2722872     t=   794402.8
Qu     194928 E=     -387.6619741503 steps=  849 RMS= 0.79013E-03 Markov E=    -398.2722872     t=   794406.3
Qu     194929 E=     -394.6063353629 steps=  775 RMS= 0.99530E-03 Markov E=    -398.2722872     t=   794409.5
Qu     194930 E=     -390.1191812443 steps=  539 RMS= 0.99333E-03 Markov E=    -394.6063354     t=   794411.4
Qu     194931 E=     -387.0598069668 steps=  759 RMS= 0.91475E-03 Markov E=    -394.6063354     t=   794414.6
Qu     194932 E=     -377.7667468547 steps=  673 RMS= 0.92922E-03 Markov E=    -394.6063354     t=   794417.2
Qu     194933 E=     -364.4249986830 steps= 1105 RMS= 0.91111E-03 Markov E=    -394.6063354     t=   794422.1
Qu     194934 E=     -390.5895925796 steps= 1063 RMS= 0.86448E-03 Markov E=    -394.6063354     t=   794426.8
Qu     194935 E=     -396.4154078197 steps=  417 RMS= 0.97912E-03 Markov E=    -394.6063354     t=   794428.1
Qu     194936 E=     -392.4893678915 steps=  771 RMS= 0.97200E-03 Markov E=    -396.4154078     t=   794431.3
Qu     194937 E=     -390.6833352209 steps=  949 RMS= 0.99979E-03 Markov E=    -396.4154078     t=   794435.5
Qu     194938 E=     -394.3596361227 steps=  723 RMS= 0.85071E-03 Markov E=    -396.4154078     t=   794438.3
WARNING - Quench  194939  did not converge
Qu     194939 E=  1548227.7671310850 steps=10000 RMS=  3.4126     Markov E=    -396.4154078     t=   794492.4
Qu     194940 E=     -387.5645062866 steps=  766 RMS= 0.97095E-03 Markov E=    -396.4154078     t=   794495.5
Qu     194941 E=     -383.8411706783 steps=  788 RMS= 0.71766E-03 Markov E=    -396.4154078     t=   794498.8
Qu     194942 E=     1213.6647647084 steps=  883 RMS= 0.98647E-03 Markov E=    -396.4154078     t=   794502.3
Qu     194943 E=     -395.9655803258 steps=  414 RMS= 0.81984E-03 Markov E=    -396.4154078     t=   794503.6
Qu     194944 E=     -392.2430645849 steps=  797 RMS= 0.99332E-03 Markov E=    -395.9655803     t=   794506.9
Qu     194945 E=     -385.0118155645 steps=  769 RMS= 0.92654E-03 Markov E=    -395.9655803     t=   794509.9
Qu     194946 E=     -389.6940254506 steps=  815 RMS= 0.82696E-03 Markov E=    -395.9655803     t=   794513.3
WARNING - Quench  194947  did not converge
Qu     194947 E=  1029137.8576946010 steps=10000 RMS=  1.1341     Markov E=    -395.9655803     t=   794566.6
Qu     194948 E=     -395.9656207770 steps=  429 RMS= 0.94352E-03 Markov E=    -395.9655803     t=   794568.0
Qu     194949 E=     -387.3337265356 steps=  542 RMS= 0.92901E-03 Markov E=    -395.9656208     t=   794569.9
Qu     194950 E=     -370.7021946458 steps= 1355 RMS= 0.93671E-03 Markov E=    -395.9656208     t=   794575.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     194951 E=     -385.2370634882 steps=  510 RMS= 0.90809E-03 Markov E=    -395.9656208     t=   794577.5
Qu     194952 E=     -395.9656448422 steps=  382 RMS= 0.93819E-03 Markov E=    -395.9656208     t=   794578.6
Qu     194953 E=     -379.0991520685 steps=  785 RMS= 0.94719E-03 Markov E=    -395.9656448     t=   794581.7
Qu     194954 E=     2120.5258093186 steps=  647 RMS= 0.52685E-03 Markov E=    -395.9656448     t=   794584.2
Qu     194955 E=     -387.5245349509 steps=  752 RMS= 0.84443E-03 Markov E=    -395.9656448     t=   794587.4
Qu     194956 E=     -395.0046143029 steps=  673 RMS= 0.91469E-03 Markov E=    -395.9656448     t=   794590.0
Qu     194957 E=     -392.7309056691 steps= 1244 RMS= 0.94523E-03 Markov E=    -395.0046143     t=   794595.8
Qu     194958 E=     -382.7292438363 steps=  755 RMS= 0.88963E-03 Markov E=    -392.7309057     t=   794598.8
Qu     194959 E=     -390.1905850513 steps=  503 RMS= 0.95470E-03 Markov E=    -392.7309057     t=   794600.5
Qu     194960 E=     -396.7238626653 steps=  629 RMS= 0.97953E-03 Markov E=    -392.7309057     t=   794602.9
Qu     194961 E=     -392.4282177938 steps=  462 RMS= 0.96906E-03 Markov E=    -396.7238627     t=   794604.3
Qu     194962 E=     -393.6508390397 steps=  836 RMS= 0.92189E-03 Markov E=    -396.7238627     t=   794607.9
Qu     194963 E=     -398.8442047198 steps=  672 RMS= 0.93741E-03 Markov E=    -396.7238627     t=   794610.5
Qu     194964 E=     1931.2726287962 steps= 1408 RMS= 0.89643E-03 Markov E=    -398.8442047     t=   794617.0
Qu     194965 E=     -387.9591200514 steps=  910 RMS= 0.94334E-03 Markov E=    -398.8442047     t=   794620.9
Qu     194966 E=     -391.4933564999 steps=  696 RMS= 0.84410E-03 Markov E=    -398.8442047     t=   794623.5
Qu     194967 E=     -394.8651075197 steps=  779 RMS= 0.97514E-03 Markov E=    -398.8442047     t=   794626.7
Qu     194968 E=     -393.1905090753 steps=  819 RMS= 0.90694E-03 Markov E=    -398.8442047     t=   794630.1
Qu     194969 E=     -397.0222625664 steps=  863 RMS= 0.53617E-03 Markov E=    -398.8442047     t=   794633.8
Qu     194970 E=     -393.1126734562 steps=  797 RMS= 0.99220E-03 Markov E=    -398.8442047     t=   794637.1
Qu     194971 E=     -381.7756792320 steps=  508 RMS= 0.82174E-03 Markov E=    -398.8442047     t=   794638.8
Qu     194972 E=     -394.1567513490 steps=  533 RMS= 0.97498E-03 Markov E=    -398.8442047     t=   794640.6
Qu     194973 E=     -395.2776547635 steps=  745 RMS= 0.90249E-03 Markov E=    -398.8442047     t=   794643.6
Qu     194974 E=     -386.7465222419 steps=  737 RMS= 0.85736E-03 Markov E=    -398.8442047     t=   794646.4
Qu     194975 E=     -391.7435608374 steps=  696 RMS= 0.77879E-03 Markov E=    -398.8442047     t=   794649.2
Qu     194976 E=     -393.1204134640 steps=  810 RMS= 0.70171E-03 Markov E=    -398.8442047     t=   794652.5
Qu     194977 E=     -394.1988485216 steps=  617 RMS= 0.99005E-03 Markov E=    -398.8442047     t=   794654.8
Qu     194978 E=     -399.3846168734 steps=  381 RMS= 0.94188E-03 Markov E=    -398.8442047     t=   794655.9
Qu     194979 E=     -399.3847659859 steps=  692 RMS= 0.52951E-03 Markov E=    -399.3846169     t=   794658.6
Qu     194980 E=     -398.6877388086 steps=  918 RMS= 0.97480E-03 Markov E=    -399.3847660     t=   794662.5
Qu     194981 E=     -390.7525489356 steps=  762 RMS= 0.91633E-03 Markov E=    -398.6877388     t=   794665.6
Qu     194982 E=     -391.2256713847 steps=  658 RMS= 0.95873E-03 Markov E=    -398.6877388     t=   794668.2
Qu     194983 E=     -383.7314750079 steps=  814 RMS= 0.99724E-03 Markov E=    -398.6877388     t=   794671.6
Qu     194984 E=     -384.4393345293 steps=  855 RMS= 0.73389E-03 Markov E=    -398.6877388     t=   794675.1
Qu     194985 E=     -394.8228659193 steps=  839 RMS= 0.90657E-03 Markov E=    -398.6877388     t=   794678.5
Qu     194986 E=     -397.5375577603 steps=  696 RMS= 0.98556E-03 Markov E=    -398.6877388     t=   794681.2
Qu     194987 E=     -399.3848995722 steps=  634 RMS= 0.76730E-03 Markov E=    -398.6877388     t=   794683.6
Qu     194988 E=     -398.5124744036 steps=  478 RMS= 0.81969E-03 Markov E=    -399.3848996     t=   794685.1
Qu     194989 E=     -399.3849887725 steps=  823 RMS= 0.85880E-03 Markov E=    -399.3848996     t=   794688.5
Qu     194990 E=     -387.0487927927 steps=  672 RMS= 0.97288E-03 Markov E=    -399.3849888     t=   794691.1
Qu     194991 E=     -380.5420908126 steps=  686 RMS= 0.92933E-03 Markov E=    -399.3849888     t=   794693.9
Qu     194992 E=     -398.3880626469 steps=  594 RMS= 0.90355E-03 Markov E=    -399.3849888     t=   794696.0
Qu     194993 E=     -395.7427187447 steps=  807 RMS= 0.87448E-03 Markov E=    -398.3880626     t=   794699.4
WARNING - Quench  194994  did not converge
Qu     194994 E=  1442193.9137627800 steps=10000 RMS= 0.35134     Markov E=    -398.3880626     t=   794753.2
Qu     194995 E=     -399.8561447053 steps=  649 RMS= 0.72152E-03 Markov E=    -398.3880626     t=   794755.7
Qu     194996 E=     -390.6777938933 steps=  506 RMS= 0.95974E-03 Markov E=    -399.8561447     t=   794757.4
Qu     194997 E=     -393.5795630679 steps=  974 RMS= 0.54563E-03 Markov E=    -399.8561447     t=   794761.7
Qu     194998 E=     -399.4641154999 steps=  829 RMS= 0.90719E-03 Markov E=    -399.8561447     t=   794765.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  194999  did not converge
Qu     194999 E=     -396.1753065541 steps=  987 RMS= 0.77162E+12 Markov E=    -399.4641155     t=   794769.4
Qu     195000 E=     -399.3679793475 steps=  454 RMS= 0.94079E-03 Markov E=    -399.4641155     t=   794770.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     195001 E=     -396.4457431811 steps= 1020 RMS= 0.96506E-03 Markov E=    -399.3679793     t=   794775.3
Qu     195002 E=     -377.6998118380 steps=  889 RMS= 0.59365E-03 Markov E=    -399.3679793     t=   794779.1
Qu     195003 E=     -397.8657560492 steps=  500 RMS= 0.94147E-03 Markov E=    -399.3679793     t=   794780.8
Qu     195004 E=     -381.0216009935 steps=  876 RMS= 0.77613E-03 Markov E=    -399.3679793     t=   794784.3
Qu     195005 E=     -399.8559687496 steps=  411 RMS= 0.84597E-03 Markov E=    -399.3679793     t=   794785.5
Qu     195006 E=     -395.6818974233 steps=  782 RMS= 0.96496E-03 Markov E=    -399.8559687     t=   794788.7
Qu     195007 E=     -397.6750016059 steps=  560 RMS= 0.95935E-03 Markov E=    -399.8559687     t=   794790.6
Qu     195008 E=     -394.8237043573 steps=  773 RMS= 0.94472E-03 Markov E=    -399.8559687     t=   794793.7
Qu     195009 E=     -399.8561505107 steps=  693 RMS= 0.93604E-03 Markov E=    -399.8559687     t=   794796.4
Qu     195010 E=     -399.8561307055 steps=  491 RMS= 0.80980E-03 Markov E=    -399.8561505     t=   794798.0
Qu     195011 E=     -399.7971762226 steps=  849 RMS= 0.76439E-03 Markov E=    -399.8561307     t=   794801.5
Qu     195012 E=     -401.3884249117 steps=  943 RMS= 0.65332E-03 Markov E=    -399.7971762     t=   794805.6
Qu     195013 E=     -399.6619614220 steps=  552 RMS= 0.91711E-03 Markov E=    -401.3884249     t=   794807.6
Qu     195014 E=     -392.2450356913 steps=  740 RMS= 0.91674E-03 Markov E=    -399.6619614     t=   794810.5
Qu     195015 E=     -403.3939609671 steps=  461 RMS= 0.93097E-03 Markov E=    -399.6619614     t=   794812.1
Qu     195016 E=     -403.3939404285 steps=  611 RMS= 0.94458E-03 Markov E=    -403.3939610     t=   794814.4
Qu     195017 E=     -398.9386835382 steps= 1169 RMS= 0.51887E-03 Markov E=    -403.3939404     t=   794819.9
Qu     195018 E=     -403.3939484693 steps=  295 RMS= 0.78383E-03 Markov E=    -403.3939404     t=   794820.7
Qu     195019 E=     -386.4933013495 steps=  676 RMS= 0.75988E-03 Markov E=    -403.3939485     t=   794823.4
Qu     195020 E=     -397.6079559833 steps=  504 RMS= 0.93503E-03 Markov E=    -403.3939485     t=   794825.1
Qu     195021 E=     -395.5159063764 steps=  867 RMS= 0.86956E-03 Markov E=    -403.3939485     t=   794828.7
Qu     195022 E=     -404.0757620665 steps= 1009 RMS= 0.93460E-03 Markov E=    -403.3939485     t=   794833.2
Qu     195023 E=     -391.7990275043 steps=  872 RMS= 0.71602E-03 Markov E=    -404.0757621     t=   794836.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195024  did not converge
Qu     195024 E=     -399.5903848879 steps=  989 RMS= 0.35387E-01 Markov E=    -404.0757621     t=   794841.3
Qu     195025 E=     -400.0972039290 steps=  488 RMS= 0.91975E-03 Markov E=    -404.0757621     t=   794842.9
Qu     195026 E=     -404.0761578379 steps=  701 RMS= 0.90778E-03 Markov E=    -404.0757621     t=   794845.7
Qu     195027 E=     -404.0751023280 steps=  657 RMS= 0.83155E-03 Markov E=    -404.0761578     t=   794848.2
Qu     195028 E=     -397.2162224949 steps=  515 RMS= 0.88920E-03 Markov E=    -404.0751023     t=   794850.0
Qu     195029 E=     -404.0763163722 steps=  594 RMS= 0.76870E-03 Markov E=    -404.0751023     t=   794852.2
Qu     195030 E=     -404.0766749576 steps=  583 RMS= 0.87665E-03 Markov E=    -404.0763164     t=   794854.4
Qu     195031 E=     -387.4176876874 steps=  607 RMS= 0.87526E-03 Markov E=    -404.0766750     t=   794856.6
Qu     195032 E=     -397.1731608526 steps=  915 RMS= 0.74945E-03 Markov E=    -404.0766750     t=   794860.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195033  did not converge
Qu     195033 E=   602270.3982622271 steps= 9008 RMS= 0.18994E-01 Markov E=    -404.0766750     t=   794909.8
Qu     195034 E=     -404.0766720422 steps=  564 RMS= 0.97358E-03 Markov E=    -404.0766750     t=   794911.8
Qu     195035 E=     -396.6232132232 steps=  620 RMS= 0.96495E-03 Markov E=    -404.0766720     t=   794914.2
Qu     195036 E=     -399.0902562836 steps=  896 RMS= 0.83982E-03 Markov E=    -396.6232132     t=   794918.0
Qu     195037 E=     -399.0902151907 steps=  378 RMS= 0.94872E-03 Markov E=    -399.0902563     t=   794919.1
Qu     195038 E=     -403.1010378316 steps=  720 RMS= 0.95551E-03 Markov E=    -399.0902152     t=   794922.0
Qu     195039 E=     -404.2943890824 steps=  569 RMS= 0.92047E-03 Markov E=    -403.1010378     t=   794924.1
Qu     195040 E=     -397.5605203039 steps=  505 RMS= 0.81723E-03 Markov E=    -404.2943891     t=   794925.7
Qu     195041 E=     -407.9717708975 steps=  700 RMS= 0.92976E-03 Markov E=    -404.2943891     t=   794928.6
Qu     195042 E=     -394.3138457698 steps=  743 RMS= 0.59094E-03 Markov E=    -407.9717709     t=   794931.6
Qu     195043 E=     -404.5503835095 steps=  793 RMS= 0.74373E-03 Markov E=    -407.9717709     t=   794934.9
Qu     195044 E=     -404.1170118593 steps=  696 RMS= 0.79953E-03 Markov E=    -407.9717709     t=   794937.7
Qu     195045 E=     -408.0251792474 steps=  793 RMS= 0.40858E-03 Markov E=    -407.9717709     t=   794941.0
Qu     195046 E=     -392.6014365435 steps=  855 RMS= 0.82868E-03 Markov E=    -408.0251792     t=   794944.5
Qu     195047 E=     -401.6198589517 steps=  797 RMS= 0.92472E-03 Markov E=    -408.0251792     t=   794947.8
Qu     195048 E=     -399.9481551984 steps=  511 RMS= 0.86969E-03 Markov E=    -408.0251792     t=   794949.6
Qu     195049 E=     -390.3412783446 steps=  735 RMS= 0.65644E-03 Markov E=    -408.0251792     t=   794952.5
Qu     195050 E=     -407.9635302863 steps=  714 RMS= 0.60533E-03 Markov E=    -408.0251792     t=   794955.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     195051 E=     -407.9634521944 steps=  792 RMS= 0.99951E-03 Markov E=    -407.9635303     t=   794958.6
Qu     195052 E=     -407.9635212041 steps=  486 RMS= 0.91743E-03 Markov E=    -407.9634522     t=   794960.2
Qu     195053 E=     -394.0889325372 steps=  831 RMS= 0.97135E-03 Markov E=    -407.9635212     t=   794963.6
Qu     195054 E=     -407.6151140899 steps=  462 RMS= 0.96808E-03 Markov E=    -407.9635212     t=   794965.1
Qu     195055 E=     -401.4999963479 steps=  668 RMS= 0.93925E-03 Markov E=    -407.6151141     t=   794967.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195056  did not converge
Qu     195056 E=   147210.1880113900 steps= 4411 RMS= 0.39758E-02 Markov E=    -407.6151141     t=   794991.6
WARNING - Quench  195057  did not converge
Qu     195057 E=   426669.9433311545 steps=10000 RMS= 0.47896     Markov E=    -407.6151141     t=   795045.2
Qu     195058 E=     -399.5320926743 steps=  755 RMS= 0.82541E-03 Markov E=    -407.6151141     t=   795048.3
Qu     195059 E=     -407.6150962346 steps=  314 RMS= 0.84218E-03 Markov E=    -407.6151141     t=   795049.1
Qu     195060 E=     -407.9635203407 steps=  495 RMS= 0.82300E-03 Markov E=    -407.6150962     t=   795050.8
Qu     195061 E=     -389.3215026690 steps=  748 RMS= 0.69428E-03 Markov E=    -407.9635203     t=   795053.8
WARNING - Quench  195062  did not converge
Qu     195062 E=   969203.6444639370 steps=10000 RMS= 0.49391     Markov E=    -407.9635203     t=   795109.5
Qu     195063 E=     -396.9695097056 steps=  966 RMS= 0.62410E-03 Markov E=    -407.9635203     t=   795113.6
Qu     195064 E=     -392.4888937400 steps=  810 RMS= 0.87297E-03 Markov E=    -407.9635203     t=   795116.9
Qu     195065 E=     -400.4560797297 steps=  708 RMS= 0.84353E-03 Markov E=    -407.9635203     t=   795119.7
Qu     195066 E=     -407.6151124558 steps=  343 RMS= 0.96265E-03 Markov E=    -407.9635203     t=   795120.6
Qu     195067 E=     2075.7917009142 steps=  624 RMS= 0.69464E-03 Markov E=    -407.6151125     t=   795123.0
Qu     195068 E=     -407.6151033435 steps=  361 RMS= 0.90008E-03 Markov E=    -407.6151125     t=   795124.1
Qu     195069 E=     -397.4967265434 steps=  588 RMS= 0.88438E-03 Markov E=    -407.6151033     t=   795126.2
Qu     195070 E=     -397.5607958090 steps=  905 RMS= 0.82989E-03 Markov E=    -407.6151033     t=   795130.0
Qu     195071 E=     -401.3368465994 steps=  464 RMS= 0.98571E-03 Markov E=    -407.6151033     t=   795131.5
Qu     195072 E=     -392.0484229027 steps=  832 RMS= 0.82629E-03 Markov E=    -407.6151033     t=   795134.9
WARNING - Quench  195073  did not converge
Qu     195073 E=  1005838.6031619820 steps=10000 RMS= 0.99689     Markov E=    -407.6151033     t=   795188.8
Qu     195074 E=     3288.8370887778 steps=  881 RMS= 0.70970E-03 Markov E=    -407.6151033     t=   795192.4
Qu     195075 E=     -392.5544752030 steps=  759 RMS= 0.84977E-03 Markov E=    -407.6151033     t=   795195.5
Qu     195076 E=     -388.3079120199 steps=  670 RMS= 0.63744E-03 Markov E=    -407.6151033     t=   795198.2
WARNING - Quench  195077  did not converge
Qu     195077 E=   969440.2714395879 steps=10000 RMS=  2.1450     Markov E=    -407.6151033     t=   795249.8
Qu     195078 E=     -393.7674680358 steps=  650 RMS= 0.92563E-03 Markov E=    -407.6151033     t=   795252.2
Qu     195079 E=     -394.2797191123 steps=  860 RMS= 0.89880E-03 Markov E=    -407.6151033     t=   795255.8
Qu     195080 E=     -404.1170131810 steps=  523 RMS= 0.97295E-03 Markov E=    -407.6151033     t=   795257.7
Qu     195081 E=     -397.0725422589 steps=  701 RMS= 0.98986E-03 Markov E=    -407.6151033     t=   795260.5
Qu     195082 E=     -403.2811781819 steps=  462 RMS= 0.58052E-03 Markov E=    -407.6151033     t=   795261.9
Qu     195083 E=     -404.1170129108 steps=  493 RMS= 0.96672E-03 Markov E=    -407.6151033     t=   795263.6
Qu     195084 E=     -393.2759272647 steps=  617 RMS= 0.95091E-03 Markov E=    -407.6151033     t=   795266.0
Qu     195085 E=     -403.4463837365 steps=  498 RMS= 0.92315E-03 Markov E=    -407.6151033     t=   795267.7
Qu     195086 E=     -392.3694017663 steps=  746 RMS= 0.64594E-03 Markov E=    -407.6151033     t=   795270.6
Qu     195087 E=     -401.7229211165 steps=  596 RMS= 0.86399E-03 Markov E=    -407.6151033     t=   795272.8
Qu     195088 E=     -402.4182726925 steps=  678 RMS= 0.98453E-03 Markov E=    -407.6151033     t=   795275.5
Qu     195089 E=     -396.7025819528 steps=  756 RMS= 0.71803E-03 Markov E=    -402.4182727     t=   795278.5
Qu     195090 E=     -404.1847971737 steps=  567 RMS= 0.69306E-03 Markov E=    -402.4182727     t=   795280.6
Qu     195091 E=     -404.1169943377 steps=  438 RMS= 0.89036E-03 Markov E=    -404.1847972     t=   795282.0
Qu     195092 E=     -389.3944414216 steps=  679 RMS= 0.77365E-03 Markov E=    -404.1169943     t=   795284.6
Qu     195093 E=     -395.8401432128 steps=  495 RMS= 0.99627E-03 Markov E=    -404.1169943     t=   795286.3
Qu     195094 E=     1590.6731816717 steps= 1058 RMS= 0.75618E-03 Markov E=    -404.1169943     t=   795291.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195095  did not converge
Qu     195095 E=  1063714.4957644030 steps= 5628 RMS= 0.19392E-01 Markov E=    -404.1169943     t=   795322.1
Qu     195096 E=     -396.3191850502 steps=  675 RMS= 0.74397E-03 Markov E=    -404.1169943     t=   795324.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195097  did not converge
Qu     195097 E=   707337.6369892313 steps= 9489 RMS= 0.10193E-01 Markov E=    -404.1169943     t=   795377.1
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     195098 E=     -390.5086223484 steps=  548 RMS= 0.94127E-03 Markov E=    -404.1169943     t=   795379.1
Qu     195099 E=     -404.1170227983 steps=  522 RMS= 0.87015E-03 Markov E=    -404.1169943     t=   795381.0
Qu     195100 E=     -403.4463547278 steps=  412 RMS= 0.85416E-03 Markov E=    -404.1170228     t=   795382.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     195101 E=     -403.4463812330 steps=  431 RMS= 0.79251E-03 Markov E=    -404.1170228     t=   795383.7
Qu     195102 E=     -392.4881550174 steps=  793 RMS= 0.82674E-03 Markov E=    -403.4463812     t=   795386.8
Qu     195103 E=     -394.1498207203 steps= 1132 RMS= 0.95899E-03 Markov E=    -403.4463812     t=   795391.9
Qu     195104 E=     -401.2338284281 steps=  507 RMS= 0.98451E-03 Markov E=    -403.4463812     t=   795393.7
WARNING - Quench  195105  did not converge
Qu     195105 E=  1045299.9323527980 steps=10000 RMS= 0.14546     Markov E=    -403.4463812     t=   795447.8
Qu     195106 E=     -380.9721514384 steps=  635 RMS= 0.61221E-03 Markov E=    -403.4463812     t=   795450.2
Qu     195107 E=     -404.8346275948 steps=  362 RMS= 0.90289E-03 Markov E=    -403.4463812     t=   795451.2
Qu     195108 E=     -404.8346040082 steps=  331 RMS= 0.94349E-03 Markov E=    -404.8346276     t=   795452.1
Qu     195109 E=     -395.0265783100 steps=  691 RMS= 0.85068E-03 Markov E=    -404.8346040     t=   795454.9
Qu     195110 E=     -404.3213688017 steps=  680 RMS= 0.80854E-03 Markov E=    -404.8346040     t=   795457.5
Qu     195111 E=     -402.0331500713 steps= 1150 RMS= 0.87802E-03 Markov E=    -404.8346040     t=   795462.7
Qu     195112 E=     -389.3380723098 steps=  727 RMS= 0.76620E-03 Markov E=    -402.0331501     t=   795465.6
Qu     195113 E=     -376.5805049411 steps=  613 RMS= 0.85163E-03 Markov E=    -402.0331501     t=   795467.9
Qu     195114 E=     -391.4823291968 steps=  580 RMS= 0.66678E-03 Markov E=    -402.0331501     t=   795469.9
Qu     195115 E=     -403.9389417451 steps=  609 RMS= 0.84414E-03 Markov E=    -402.0331501     t=   795472.2
Qu     195116 E=     -404.1402734495 steps=  848 RMS= 0.81832E-03 Markov E=    -403.9389417     t=   795475.7
Qu     195117 E=     -396.6207340981 steps=  797 RMS= 0.69694E-03 Markov E=    -404.1402734     t=   795479.0
Qu     195118 E=     -404.1169938581 steps=  390 RMS= 0.88773E-03 Markov E=    -404.1402734     t=   795480.2
Qu     195119 E=     -399.5507034296 steps=  603 RMS= 0.94306E-03 Markov E=    -404.1169939     t=   795482.5
Qu     195120 E=     -404.1169658428 steps=  371 RMS= 0.94290E-03 Markov E=    -404.1169939     t=   795483.6
Qu     195121 E=     -397.6543256115 steps=  758 RMS= 0.48429E-03 Markov E=    -404.1169658     t=   795486.7
Qu     195122 E=     -407.6151171048 steps=  513 RMS= 0.79623E-03 Markov E=    -404.1169658     t=   795488.5
Qu     195123 E=     -391.2136138445 steps= 1217 RMS= 0.83985E-03 Markov E=    -407.6151171     t=   795493.9
WARNING - Quench  195124  did not converge
Qu     195124 E=   969202.4508077108 steps=10000 RMS=  3.2818     Markov E=    -407.6151171     t=   795547.6
Qu     195125 E=     -403.4463974976 steps=  723 RMS= 0.77982E-03 Markov E=    -407.6151171     t=   795550.5
Qu     195126 E=     -408.0357374238 steps=  612 RMS= 0.93664E-03 Markov E=    -407.6151171     t=   795552.8
Qu     195127 E=     -399.3045013675 steps=  415 RMS= 0.98593E-03 Markov E=    -408.0357374     t=   795554.0
Qu     195128 E=     -388.8359577328 steps=  840 RMS= 0.70375E-03 Markov E=    -408.0357374     t=   795557.4
Qu     195129 E=     -408.0363289396 steps=  952 RMS= 0.80236E-03 Markov E=    -408.0357374     t=   795561.5
Qu     195130 E=     -405.1641619427 steps=  382 RMS= 0.89385E-03 Markov E=    -408.0363289     t=   795562.7
Qu     195131 E=     -398.8728714053 steps=  671 RMS= 0.82965E-03 Markov E=    -408.0363289     t=   795565.3
Qu     195132 E=     -401.7699567681 steps=  458 RMS= 0.83906E-03 Markov E=    -408.0363289     t=   795566.7
Qu     195133 E=     -392.8928562231 steps=  752 RMS= 0.99346E-03 Markov E=    -408.0363289     t=   795569.6
Qu     195134 E=     -390.8064152059 steps=  806 RMS= 0.88782E-03 Markov E=    -408.0363289     t=   795572.9
Qu     195135 E=     -394.1231475549 steps=  452 RMS= 0.98416E-03 Markov E=    -408.0363289     t=   795574.4
Qu     195136 E=     -398.9504429004 steps=  485 RMS= 0.90634E-03 Markov E=    -408.0363289     t=   795576.0
Qu     195137 E=     -399.0201300520 steps=  796 RMS= 0.92394E-03 Markov E=    -408.0363289     t=   795579.3
Qu     195138 E=     -403.2686940379 steps=  616 RMS= 0.89960E-03 Markov E=    -408.0363289     t=   795581.6
Qu     195139 E=     -397.8306979703 steps=  571 RMS= 0.99491E-03 Markov E=    -408.0363289     t=   795583.7
Qu     195140 E=     -388.8354202454 steps=  798 RMS= 0.90233E-03 Markov E=    -408.0363289     t=   795586.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195141  did not converge
Qu     195141 E=   426675.6008077562 steps= 7227 RMS= 0.53795E-02 Markov E=    -408.0363289     t=   795622.4
Qu     195142 E=     -401.6627812963 steps=  510 RMS= 0.78211E-03 Markov E=    -408.0363289     t=   795624.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195143  did not converge
Qu     195143 E=     -390.0083468017 steps=  992 RMS= 0.71915E-02 Markov E=    -408.0363289     t=   795627.5
Qu     195144 E=     -395.3076528168 steps=  821 RMS= 0.86618E-03 Markov E=    -408.0363289     t=   795630.4
Qu     195145 E=     -379.9724454324 steps= 1078 RMS= 0.87685E-03 Markov E=    -408.0363289     t=   795634.3
Qu     195146 E=     -393.6590744051 steps=  565 RMS= 0.88139E-03 Markov E=    -408.0363289     t=   795636.0
Qu     195147 E=     -407.3584398781 steps=  410 RMS= 0.90421E-03 Markov E=    -408.0363289     t=   795637.2
Qu     195148 E=     -398.8279306772 steps=  760 RMS= 0.92733E-03 Markov E=    -407.3584399     t=   795639.8
Qu     195149 E=     -404.1087675529 steps=  460 RMS= 0.98367E-03 Markov E=    -407.3584399     t=   795641.1
Qu     195150 E=     -397.3476710419 steps=  547 RMS= 0.97156E-03 Markov E=    -407.3584399     t=   795642.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     195151 E=     -400.0920785555 steps=  708 RMS= 0.99614E-03 Markov E=    -407.3584399     t=   795645.2
Qu     195152 E=     -383.7597512927 steps=  483 RMS= 0.87567E-03 Markov E=    -407.3584399     t=   795646.6
Qu     195153 E=     2770.2290917908 steps=  738 RMS= 0.87071E-03 Markov E=    -407.3584399     t=   795649.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195154  did not converge
Qu     195154 E=   606657.4897150676 steps= 8272 RMS= 0.41151E-01 Markov E=    -407.3584399     t=   795686.8
TRP  11 in SEG  1 has failed the amide bond check with angle70.969 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     195155 E=     -405.6239340556 steps=  464 RMS= 0.84427E-03 Markov E=    -407.3584399     t=   795688.1
Qu     195156 E=     -404.1087340727 steps=  355 RMS= 0.95275E-03 Markov E=    -407.3584399     t=   795689.0
Qu     195157 E=     -388.5939117836 steps=  689 RMS= 0.53144E-03 Markov E=    -407.3584399     t=   795691.4
Qu     195158 E=     -404.1087886242 steps=  431 RMS= 0.99792E-03 Markov E=    -407.3584399     t=   795692.6
Qu     195159 E=     -388.7229633203 steps=  918 RMS= 0.78442E-03 Markov E=    -404.1087886     t=   795695.8
Qu     195160 E=     -407.3584568634 steps=  488 RMS= 0.89655E-03 Markov E=    -404.1087886     t=   795697.2
Qu     195161 E=     -391.0259485597 steps=  784 RMS= 0.66674E-03 Markov E=    -407.3584569     t=   795699.8
Qu     195162 E=     -392.8920864731 steps= 1012 RMS= 0.96317E-03 Markov E=    -407.3584569     t=   795703.4
Qu     195163 E=     -404.1087589857 steps=  407 RMS= 0.92253E-03 Markov E=    -407.3584569     t=   795704.5
Qu     195164 E=     -402.0064606282 steps=  402 RMS= 0.94309E-03 Markov E=    -407.3584569     t=   795705.7
Qu     195165 E=     -404.1086332220 steps=  376 RMS= 0.88508E-03 Markov E=    -407.3584569     t=   795706.7
Qu     195166 E=     -402.3447093189 steps=  632 RMS= 0.94923E-03 Markov E=    -407.3584569     t=   795708.7
Qu     195167 E=     -399.1024622901 steps=  835 RMS= 0.88688E-03 Markov E=    -407.3584569     t=   795711.7
Qu     195168 E=     -399.6722641172 steps=  360 RMS= 0.85262E-03 Markov E=    -407.3584569     t=   795712.7
Qu     195169 E=     -404.1088039079 steps=  510 RMS= 0.93057E-03 Markov E=    -407.3584569     t=   795714.2
Qu     195170 E=     -400.3439372330 steps=  382 RMS= 0.86277E-03 Markov E=    -407.3584569     t=   795715.2
Qu     195171 E=     -402.4834247017 steps=  517 RMS= 0.91871E-03 Markov E=    -407.3584569     t=   795716.8
Qu     195172 E=     -393.1991579434 steps=  534 RMS= 0.97753E-03 Markov E=    -407.3584569     t=   795718.4
Qu     195173 E=     -399.5306779279 steps=  527 RMS= 0.97154E-03 Markov E=    -407.3584569     t=   795720.0
Qu     195174 E=     -404.1087209493 steps=  377 RMS= 0.99203E-03 Markov E=    -407.3584569     t=   795721.0
Qu     195175 E=     -393.3769593559 steps= 1070 RMS= 0.81183E-03 Markov E=    -407.3584569     t=   795724.9
Qu     195176 E=     -404.1087903216 steps=  430 RMS= 0.77757E-03 Markov E=    -407.3584569     t=   795726.1
Qu     195177 E=     -397.4863344077 steps=  600 RMS= 0.93625E-03 Markov E=    -407.3584569     t=   795728.0
Qu     195178 E=     -404.3872448350 steps=  501 RMS= 0.97952E-03 Markov E=    -407.3584569     t=   795729.4
Qu     195179 E=     -392.0157494972 steps=  754 RMS= 0.96042E-03 Markov E=    -407.3584569     t=   795732.0
Qu     195180 E=     -407.3584196417 steps=  359 RMS= 0.96981E-03 Markov E=    -407.3584569     t=   795732.9
Qu     195181 E=     -402.3447255064 steps=  466 RMS= 0.91146E-03 Markov E=    -407.3584196     t=   795734.3
Qu     195182 E=     -386.7103565319 steps=  773 RMS= 0.88655E-03 Markov E=    -407.3584196     t=   795736.8
Qu     195183 E=     -376.3949761000 steps=  754 RMS= 0.75451E-03 Markov E=    -407.3584196     t=   795739.4
Qu     195184 E=     -407.3584298751 steps=  342 RMS= 0.99574E-03 Markov E=    -407.3584196     t=   795740.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195185  did not converge
Qu     195185 E=   401933.7037831308 steps= 8304 RMS= 0.70789E-02 Markov E=    -407.3584299     t=   795776.8
Qu     195186 E=     -388.1195390390 steps=  741 RMS= 0.68045E-03 Markov E=    -407.3584299     t=   795779.3
Qu     195187 E=     -399.0879359491 steps=  655 RMS= 0.57300E-03 Markov E=    -407.3584299     t=   795781.5
Qu     195188 E=     -387.9229358228 steps=  814 RMS= 0.69946E-03 Markov E=    -407.3584299     t=   795784.2
Qu     195189 E=     -390.4749372270 steps=  979 RMS= 0.77096E-03 Markov E=    -407.3584299     t=   795787.6
Qu     195190 E=     -389.9653506948 steps=  478 RMS= 0.93724E-03 Markov E=    -407.3584299     t=   795789.0
Qu     195191 E=     -405.1188769135 steps=  557 RMS= 0.98602E-03 Markov E=    -407.3584299     t=   795790.8
Qu     195192 E=     -395.5145909735 steps=  600 RMS= 0.95809E-03 Markov E=    -407.3584299     t=   795792.7
Qu     195193 E=     -389.2766535972 steps=  812 RMS= 0.97334E-03 Markov E=    -407.3584299     t=   795795.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195194  did not converge
Qu     195194 E=  1063711.6761428980 steps= 8657 RMS= 0.13014E-01 Markov E=    -407.3584299     t=   795834.3
Qu     195195 E=     -392.2711632684 steps=  464 RMS= 0.82088E-03 Markov E=    -407.3584299     t=   795835.6
Qu     195196 E=     -403.0675849519 steps=  412 RMS= 0.90210E-03 Markov E=    -407.3584299     t=   795836.7
Qu     195197 E=     -403.7161673228 steps=  411 RMS= 0.99382E-03 Markov E=    -407.3584299     t=   795837.8
Qu     195198 E=     -383.8556924370 steps=  826 RMS= 0.66389E-03 Markov E=    -407.3584299     t=   795840.6
Qu     195199 E=     -403.2686984408 steps=  917 RMS= 0.89868E-03 Markov E=    -407.3584299     t=   795843.9
Qu     195200 E=     -400.4706148549 steps=  685 RMS= 0.90303E-03 Markov E=    -403.2686984     t=   795846.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     195201 E=     -395.1606248378 steps=  770 RMS= 0.91162E-03 Markov E=    -403.2686984     t=   795848.9
Qu     195202 E=     -400.3879571083 steps=  477 RMS= 0.82472E-03 Markov E=    -403.2686984     t=   795850.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195203  did not converge
Qu     195203 E=     -393.9584807734 steps=  996 RMS= 0.10388E-01 Markov E=    -403.2686984     t=   795854.0
Qu     195204 E=     -408.0343103089 steps=  411 RMS= 0.86802E-03 Markov E=    -403.2686984     t=   795855.1
Qu     195205 E=     -405.1642153511 steps=  533 RMS= 0.79445E-03 Markov E=    -408.0343103     t=   795856.8
Qu     195206 E=     -402.7403312695 steps=  587 RMS= 0.92591E-03 Markov E=    -408.0343103     t=   795858.7
Qu     195207 E=     -395.5211769371 steps=  524 RMS= 0.98670E-03 Markov E=    -408.0343103     t=   795860.3
Qu     195208 E=     -408.0343203949 steps=  436 RMS= 0.85953E-03 Markov E=    -408.0343103     t=   795861.6
Qu     195209 E=     -390.5813049968 steps=  501 RMS= 0.73258E-03 Markov E=    -408.0343204     t=   795863.1
Qu     195210 E=     -402.7403241037 steps=  645 RMS= 0.97434E-03 Markov E=    -408.0343204     t=   795865.2
Qu     195211 E=     -402.3542019329 steps=  902 RMS= 0.94375E-03 Markov E=    -408.0343204     t=   795868.5
Qu     195212 E=     -408.0357263134 steps=  435 RMS= 0.92839E-03 Markov E=    -408.0343204     t=   795869.7
Qu     195213 E=     -399.7322025769 steps=  506 RMS= 0.71649E-03 Markov E=    -408.0357263     t=   795871.2
Qu     195214 E=     -400.4167262841 steps=  513 RMS= 0.85944E-03 Markov E=    -408.0357263     t=   795872.8
Qu     195215 E=     -408.0357415180 steps=  636 RMS= 0.99635E-03 Markov E=    -408.0357263     t=   795874.9
Qu     195216 E=     3278.6604036193 steps=  813 RMS= 0.94897E-03 Markov E=    -408.0357415     t=   795877.7
Qu     195217 E=     -403.6756488076 steps=  390 RMS= 0.96692E-03 Markov E=    -408.0357415     t=   795878.8
Qu     195218 E=     -402.4834352927 steps=  577 RMS= 0.92494E-03 Markov E=    -408.0357415     t=   795880.6
Qu     195219 E=     -405.0552833746 steps=  800 RMS= 0.74160E-03 Markov E=    -408.0357415     t=   795883.3
Qu     195220 E=     -387.8418235880 steps=  867 RMS= 0.99087E-03 Markov E=    -408.0357415     t=   795886.4
Qu     195221 E=     -405.1642106131 steps=  351 RMS= 0.90826E-03 Markov E=    -408.0357415     t=   795887.3
Qu     195222 E=     -395.3589111368 steps=  614 RMS= 0.76835E-03 Markov E=    -408.0357415     t=   795889.3
Qu     195223 E=     -403.2686844620 steps=  642 RMS= 0.95133E-03 Markov E=    -408.0357415     t=   795891.4
Qu     195224 E=     -404.5096951403 steps=  810 RMS= 0.86673E-03 Markov E=    -408.0357415     t=   795894.2
Qu     195225 E=     -408.0357418250 steps=  374 RMS= 0.82159E-03 Markov E=    -408.0357415     t=   795895.1
Qu     195226 E=     -395.1102807883 steps=  411 RMS= 0.88996E-03 Markov E=    -408.0357418     t=   795896.2
Qu     195227 E=     -408.0357296509 steps=  384 RMS= 0.91631E-03 Markov E=    -408.0357418     t=   795897.3
Qu     195228 E=     2095.5356054636 steps=  679 RMS= 0.85556E-03 Markov E=    -408.0357297     t=   795899.6
Qu     195229 E=     -394.2539742049 steps=  867 RMS= 0.73936E-03 Markov E=    -408.0357297     t=   795902.6
Qu     195230 E=     -383.9254086263 steps=  865 RMS= 0.62625E-03 Markov E=    -408.0357297     t=   795905.7
Qu     195231 E=     -408.0356970468 steps=  324 RMS= 0.94632E-03 Markov E=    -408.0357297     t=   795906.5
Qu     195232 E=     -403.2686891390 steps=  772 RMS= 0.90570E-03 Markov E=    -408.0356970     t=   795909.2
Qu     195233 E=     -394.7431100846 steps=  720 RMS= 0.71339E-03 Markov E=    -408.0356970     t=   795911.6
Qu     195234 E=     -387.2402928086 steps=  787 RMS= 0.81700E-03 Markov E=    -408.0356970     t=   795914.2
Qu     195235 E=     -404.8346339708 steps=  373 RMS= 0.98523E-03 Markov E=    -408.0356970     t=   795915.2
Qu     195236 E=     -404.9124860079 steps=  728 RMS= 0.70296E-03 Markov E=    -404.8346340     t=   795917.6
Qu     195237 E=     -402.8545362352 steps=  349 RMS= 0.79542E-03 Markov E=    -404.9124860     t=   795918.5
Qu     195238 E=     -404.8346450231 steps=  418 RMS= 0.78248E-03 Markov E=    -404.9124860     t=   795919.6
Qu     195239 E=     -398.5276810339 steps=  665 RMS= 0.79145E-03 Markov E=    -404.8346450     t=   795921.8
Qu     195240 E=     -389.7229998413 steps=  782 RMS= 0.93731E-03 Markov E=    -404.8346450     t=   795924.3
Qu     195241 E=     -406.7581370789 steps=  594 RMS= 0.96676E-03 Markov E=    -404.8346450     t=   795926.3
Qu     195242 E=     -398.7810462216 steps=  525 RMS= 0.86438E-03 Markov E=    -406.7581371     t=   795927.9
Qu     195243 E=     -381.2047587656 steps=  833 RMS= 0.99136E-03 Markov E=    -406.7581371     t=   795930.7
Qu     195244 E=     -401.1519010413 steps=  721 RMS= 0.72357E-03 Markov E=    -406.7581371     t=   795933.2
Qu     195245 E=     -402.8720043957 steps=  679 RMS= 0.71801E-03 Markov E=    -406.7581371     t=   795935.5
Qu     195246 E=     -406.4904082343 steps=  320 RMS= 0.95059E-03 Markov E=    -406.7581371     t=   795936.3
WARNING - Quench  195247  did not converge
Qu     195247 E=  1045296.7120537380 steps=10000 RMS=  5.7194     Markov E=    -406.4904082     t=   795980.1
Qu     195248 E=     -402.8719601274 steps=  709 RMS= 0.94153E-03 Markov E=    -406.4904082     t=   795982.6
Qu     195249 E=     -390.3776843444 steps=  753 RMS= 0.95893E-03 Markov E=    -402.8719601     t=   795985.1
Qu     195250 E=     -402.8725232001 steps=  509 RMS= 0.89101E-03 Markov E=    -402.8719601     t=   795986.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     195251 E=     -377.5195905121 steps=  862 RMS= 0.80791E-03 Markov E=    -402.8725232     t=   795989.6
Qu     195252 E=     -395.5356284182 steps=  419 RMS= 0.65074E-03 Markov E=    -402.8725232     t=   795990.8
Qu     195253 E=     -394.9374171353 steps=  463 RMS= 0.98490E-03 Markov E=    -402.8725232     t=   795992.1
Qu     195254 E=     -402.8719945679 steps=  453 RMS= 0.83668E-03 Markov E=    -402.8725232     t=   795993.4
Qu     195255 E=     -398.8541845096 steps=  484 RMS= 0.88170E-03 Markov E=    -402.8719946     t=   795994.8
Qu     195256 E=     -398.0379983792 steps=  680 RMS= 0.93297E-03 Markov E=    -402.8719946     t=   795997.1
Qu     195257 E=     -389.3196177546 steps=  634 RMS= 0.70428E-03 Markov E=    -402.8719946     t=   795999.2
Qu     195258 E=     -398.0380078569 steps=  663 RMS= 0.84118E-03 Markov E=    -402.8719946     t=   796001.4
Qu     195259 E=     -398.3674486581 steps=  730 RMS= 0.73578E-03 Markov E=    -402.8719946     t=   796003.9
Qu     195260 E=     -402.8720031811 steps=  601 RMS= 0.95794E-03 Markov E=    -402.8719946     t=   796005.9
Qu     195261 E=     -402.8719945338 steps=  496 RMS= 0.83152E-03 Markov E=    -402.8720032     t=   796007.4
Qu     195262 E=     -394.0476136982 steps=  606 RMS= 0.97451E-03 Markov E=    -402.8719945     t=   796009.4
Qu     195263 E=     -406.7581515424 steps=  674 RMS= 0.63539E-03 Markov E=    -402.8719945     t=   796011.6
Qu     195264 E=     -406.7581544497 steps=  640 RMS= 0.57371E-03 Markov E=    -406.7581515     t=   796013.8
Qu     195265 E=     -387.6393942143 steps=  707 RMS= 0.91853E-03 Markov E=    -406.7581544     t=   796016.1
Qu     195266 E=   148524.8359674907 steps= 3843 RMS= 0.88932E-03 Markov E=    -406.7581544     t=   796032.4
Qu     195267 E=     -406.7581470041 steps=  356 RMS= 0.88315E-03 Markov E=    -406.7581544     t=   796033.4
Qu     195268 E=     -402.5254050010 steps=  480 RMS= 0.90448E-03 Markov E=    -406.7581470     t=   796034.8
Qu     195269 E=     -406.7580939994 steps=  324 RMS= 0.98743E-03 Markov E=    -406.7581470     t=   796035.6
Qu     195270 E=     -407.4033653347 steps=  438 RMS= 0.96290E-03 Markov E=    -406.7580940     t=   796036.9
Qu     195271 E=     -407.4033551844 steps=  360 RMS= 0.89153E-03 Markov E=    -407.4033653     t=   796037.8
Qu     195272 E=     -407.4033579278 steps=  396 RMS= 0.94898E-03 Markov E=    -407.4033552     t=   796038.9
Qu     195273 E=     -381.1140293669 steps=  629 RMS= 0.86230E-03 Markov E=    -407.4033579     t=   796041.0
Qu     195274 E=     -404.0239313862 steps=  383 RMS= 0.95391E-03 Markov E=    -407.4033579     t=   796042.0
Qu     195275 E=     -407.4033321975 steps=  322 RMS= 0.93265E-03 Markov E=    -407.4033579     t=   796042.8
Qu     195276 E=     -407.4033381233 steps=  442 RMS= 0.93236E-03 Markov E=    -407.4033322     t=   796044.1
Qu     195277 E=     -407.4033471982 steps=  343 RMS= 0.88713E-03 Markov E=    -407.4033381     t=   796045.0
Qu     195278 E=     -402.0908310891 steps=  388 RMS= 0.97916E-03 Markov E=    -407.4033472     t=   796046.0
Qu     195279 E=     -407.4033392945 steps=  368 RMS= 0.94458E-03 Markov E=    -407.4033472     t=   796047.0
Qu     195280 E=     -400.4818806923 steps=  518 RMS= 0.95811E-03 Markov E=    -407.4033393     t=   796048.6
Qu     195281 E=     -402.7057616801 steps=  455 RMS= 0.89250E-03 Markov E=    -407.4033393     t=   796049.9
Qu     195282 E=     -407.4033396132 steps=  472 RMS= 0.92180E-03 Markov E=    -407.4033393     t=   796051.3
Qu     195283 E=     -398.5062526087 steps=  870 RMS= 0.73238E-03 Markov E=    -407.4033396     t=   796054.2
Qu     195284 E=     -407.4033212158 steps=  327 RMS= 0.98127E-03 Markov E=    -407.4033396     t=   796055.1
Qu     195285 E=     -407.4127092403 steps=  708 RMS= 0.76395E-03 Markov E=    -407.4033212     t=   796057.5
Qu     195286 E=     -407.4033361302 steps=  372 RMS= 0.93621E-03 Markov E=    -407.4127092     t=   796058.5
Qu     195287 E=     -407.4033443318 steps=  314 RMS= 0.94242E-03 Markov E=    -407.4033361     t=   796059.3
Qu     195288 E=     -402.7057503269 steps=  516 RMS= 0.96524E-03 Markov E=    -407.4033443     t=   796060.9
Qu     195289 E=     -402.3877916721 steps=  829 RMS= 0.91909E-03 Markov E=    -407.4033443     t=   796063.8
Qu     195290 E=     -407.4033674077 steps=  393 RMS= 0.97127E-03 Markov E=    -407.4033443     t=   796064.9
Qu     195291 E=     -407.4033716544 steps=  356 RMS= 0.99672E-03 Markov E=    -407.4033674     t=   796065.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195292  did not converge
Qu     195292 E=   943184.2497846418 steps= 7196 RMS= 0.26951E-01 Markov E=    -407.4033717     t=   796098.1
Qu     195293 E=     -390.7218674777 steps=  815 RMS= 0.96752E-03 Markov E=    -407.4033717     t=   796100.8
Qu     195294 E=     -407.4033642543 steps=  458 RMS= 0.96749E-03 Markov E=    -407.4033717     t=   796102.1
Qu     195295 E=     -407.4033730024 steps=  334 RMS= 0.79035E-03 Markov E=    -407.4033643     t=   796103.0
Qu     195296 E=     -400.2459291020 steps=  486 RMS= 0.87999E-03 Markov E=    -407.4033730     t=   796104.4
Qu     195297 E=     -404.9290755063 steps=  443 RMS= 0.96845E-03 Markov E=    -407.4033730     t=   796105.7
Qu     195298 E=     -387.3892328263 steps=  768 RMS= 0.92978E-03 Markov E=    -407.4033730     t=   796108.2
Qu     195299 E=     -407.4033730309 steps=  431 RMS= 0.97467E-03 Markov E=    -407.4033730     t=   796109.4
Qu     195300 E=     -407.4033802776 steps=  643 RMS= 0.83995E-03 Markov E=    -407.4033730     t=   796111.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     195301 E=     -407.0642779650 steps=  371 RMS= 0.84774E-03 Markov E=    -407.4033803     t=   796112.7
Qu     195302 E=     -386.0858428708 steps=  488 RMS= 0.89962E-03 Markov E=    -407.0642780     t=   796114.1
Qu     195303 E=     -395.1914257445 steps=  683 RMS= 0.90975E-03 Markov E=    -407.0642780     t=   796116.3
Qu     195304 E=     -407.4112512456 steps=  545 RMS= 0.97262E-03 Markov E=    -407.0642780     t=   796118.0
Qu     195305 E=     -396.4439803695 steps=  579 RMS= 0.96229E-03 Markov E=    -407.4112512     t=   796119.8
Qu     195306 E=     -407.4127259551 steps=  678 RMS= 0.69689E-03 Markov E=    -407.4112512     t=   796122.1
WARNING - Quench  195307  did not converge
Qu     195307 E=   391076.1929607133 steps=10000 RMS=  2.0697     Markov E=    -407.4127260     t=   796165.0
Qu     195308 E=     -407.4033095897 steps=  393 RMS= 0.85912E-03 Markov E=    -407.4127260     t=   796166.1
Qu     195309 E=     -387.1477147265 steps=  735 RMS= 0.96881E-03 Markov E=    -407.4033096     t=   796168.6
Qu     195310 E=     -402.7057499927 steps=  406 RMS= 0.84003E-03 Markov E=    -407.4033096     t=   796169.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195311  did not converge
Qu     195311 E=   405170.6295835368 steps= 6888 RMS= 0.60118E-02 Markov E=    -407.4033096     t=   796199.7
WARNING - Quench  195312  did not converge
Qu     195312 E=  1863765.0273167460 steps=10000 RMS=  5.0831     Markov E=    -407.4033096     t=   796243.5
Qu     195313 E=     -406.2813576788 steps=  672 RMS= 0.84590E-03 Markov E=    -407.4033096     t=   796245.7
Qu     195314 E=     -392.8587888119 steps=  935 RMS= 0.87264E-03 Markov E=    -406.2813577     t=   796249.0
Qu     195315 E=     -401.6965329586 steps=  674 RMS= 0.83330E-03 Markov E=    -406.2813577     t=   796251.3
Qu     195316 E=     -393.4719679955 steps=  789 RMS= 0.74508E-03 Markov E=    -406.2813577     t=   796254.1
Qu     195317 E=     -401.4731251266 steps=  371 RMS= 0.58928E-03 Markov E=    -406.2813577     t=   796255.1
Qu     195318 E=     -406.2813731852 steps=  613 RMS= 0.73768E-03 Markov E=    -406.2813577     t=   796257.1
Qu     195319 E=     -388.0214788213 steps=  552 RMS= 0.72830E-03 Markov E=    -406.2813732     t=   796258.8
Qu     195320 E=     2920.8256959772 steps=  664 RMS= 0.54762E-03 Markov E=    -406.2813732     t=   796261.0
Qu     195321 E=     -394.9115304120 steps=  500 RMS= 0.84265E-03 Markov E=    -406.2813732     t=   796262.6
Qu     195322 E=     -388.2822665420 steps=  720 RMS= 0.92765E-03 Markov E=    -406.2813732     t=   796265.0
Qu     195323 E=     -404.8865219108 steps=  453 RMS= 0.90294E-03 Markov E=    -406.2813732     t=   796266.4
Qu     195324 E=     -405.2834947673 steps=  677 RMS= 0.80314E-03 Markov E=    -404.8865219     t=   796268.6
Qu     195325 E=     -399.6163495603 steps=  499 RMS= 0.91632E-03 Markov E=    -405.2834948     t=   796270.1
Qu     195326 E=     -392.2128213755 steps=  608 RMS= 0.99493E-03 Markov E=    -405.2834948     t=   796272.1
Qu     195327 E=     -405.2361897596 steps=  369 RMS= 0.86963E-03 Markov E=    -405.2834948     t=   796273.1
Qu     195328 E=     -391.7351898195 steps=  420 RMS= 0.72637E-03 Markov E=    -405.2361898     t=   796274.2
Qu     195329 E=     -401.9338220154 steps=  676 RMS= 0.70416E-03 Markov E=    -405.2361898     t=   796276.4
Qu     195330 E=     -405.2364066610 steps=  643 RMS= 0.85325E-03 Markov E=    -405.2361898     t=   796278.6
Qu     195331 E=     -398.3391963853 steps=  475 RMS= 0.82494E-03 Markov E=    -405.2364067     t=   796279.9
Qu     195332 E=     -385.1669331829 steps=  790 RMS= 0.85877E-03 Markov E=    -405.2364067     t=   796282.7
Qu     195333 E=     -405.2363813762 steps=  368 RMS= 0.96819E-03 Markov E=    -405.2364067     t=   796283.7
Qu     195334 E=     -401.9297745088 steps=  422 RMS= 0.85118E-03 Markov E=    -405.2363814     t=   796284.8
Qu     195335 E=     -392.2128798462 steps=  587 RMS= 0.99343E-03 Markov E=    -405.2363814     t=   796286.7
Qu     195336 E=     -407.7379186466 steps=  429 RMS= 0.83719E-03 Markov E=    -405.2363814     t=   796287.9
Qu     195337 E=     -379.1947146785 steps=  709 RMS= 0.83924E-03 Markov E=    -407.7379186     t=   796290.2
Qu     195338 E=     -401.9602970416 steps=  807 RMS= 0.99644E-03 Markov E=    -407.7379186     t=   796293.0
Qu     195339 E=     -399.0460177430 steps=  709 RMS= 0.97954E-03 Markov E=    -407.7379186     t=   796295.4
Qu     195340 E=     -401.0645668993 steps=  460 RMS= 0.98068E-03 Markov E=    -407.7379186     t=   796296.7
Qu     195341 E=     -401.6460532025 steps=  435 RMS= 0.96863E-03 Markov E=    -407.7379186     t=   796297.9
Qu     195342 E=     -395.0689947240 steps=  679 RMS= 0.95859E-03 Markov E=    -407.7379186     t=   796300.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195343  did not converge
Qu     195343 E=     -401.7860945988 steps=  990 RMS= 0.30877     Markov E=    -407.7379186     t=   796303.9
Qu     195344 E=     -404.4342405847 steps=  725 RMS= 0.97439E-03 Markov E=    -407.7379186     t=   796306.4
Qu     195345 E=     -386.9423072394 steps=  878 RMS= 0.95876E-03 Markov E=    -407.7379186     t=   796309.4
Qu     195346 E=     -394.1958035381 steps=  553 RMS= 0.82323E-03 Markov E=    -407.7379186     t=   796311.2
Qu     195347 E=     -392.7399065655 steps=  489 RMS= 0.99624E-03 Markov E=    -407.7379186     t=   796312.6
Qu     195348 E=     -396.8348401995 steps=  684 RMS= 0.98581E-03 Markov E=    -407.7379186     t=   796314.9
Qu     195349 E=     -401.0645851812 steps=  669 RMS= 0.95365E-03 Markov E=    -407.7379186     t=   796317.1
Qu     195350 E=     -407.7379338726 steps=  703 RMS= 0.96871E-03 Markov E=    -407.7379186     t=   796319.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     195351 E=     -404.8864869664 steps=  366 RMS= 0.91900E-03 Markov E=    -407.7379339     t=   796320.5
Qu     195352 E=     -400.6908965914 steps=  874 RMS= 0.99728E-03 Markov E=    -407.7379339     t=   796323.5
Qu     195353 E=     -396.0818805155 steps=  474 RMS= 0.85736E-03 Markov E=    -407.7379339     t=   796324.8
Qu     195354 E=     -404.8865179283 steps=  457 RMS= 0.93168E-03 Markov E=    -407.7379339     t=   796326.2
Qu     195355 E=     -398.7196394911 steps=  620 RMS= 0.75528E-03 Markov E=    -407.7379339     t=   796328.2
Qu     195356 E=     -401.0647842313 steps=  671 RMS= 0.79933E-03 Markov E=    -407.7379339     t=   796330.4
Qu     195357 E=     -401.9430059664 steps=  656 RMS= 0.61735E-03 Markov E=    -407.7379339     t=   796332.5
Qu     195358 E=     -399.6439969800 steps=  790 RMS= 0.78050E-03 Markov E=    -407.7379339     t=   796335.2
Qu     195359 E=     -404.8865088269 steps=  388 RMS= 0.81719E-03 Markov E=    -407.7379339     t=   796336.3
Qu     195360 E=     -407.7379213161 steps=  342 RMS= 0.87244E-03 Markov E=    -407.7379339     t=   796337.1
Qu     195361 E=     -381.5917414696 steps=  673 RMS= 0.86313E-03 Markov E=    -407.7379213     t=   796339.4
Qu     195362 E=     -394.5541505848 steps=  760 RMS= 0.99986E-03 Markov E=    -407.7379213     t=   796342.0
Qu     195363 E=     -383.9222672578 steps=  853 RMS= 0.65137E-03 Markov E=    -407.7379213     t=   796345.0
Qu     195364 E=     -403.6977144648 steps=  323 RMS= 0.92948E-03 Markov E=    -407.7379213     t=   796345.8
Qu     195365 E=     -387.3554363876 steps=  696 RMS= 0.77337E-03 Markov E=    -407.7379213     t=   796348.1
Qu     195366 E=     -405.2364143255 steps=  445 RMS= 0.95956E-03 Markov E=    -407.7379213     t=   796349.4
Qu     195367 E=     -398.3823490229 steps=  813 RMS= 0.92597E-03 Markov E=    -405.2364143     t=   796352.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195368  did not converge
Qu     195368 E=  1014151.3489894180 steps= 7145 RMS= 0.86730E-02 Markov E=    -405.2364143     t=   796384.3
Qu     195369 E=     -393.8154950294 steps=  438 RMS= 0.97740E-03 Markov E=    -405.2364143     t=   796385.6
Qu     195370 E=     -401.9296918438 steps=  497 RMS= 0.94381E-03 Markov E=    -405.2364143     t=   796387.1
Qu     195371 E=     -398.1889257121 steps=  828 RMS= 0.84263E-03 Markov E=    -405.2364143     t=   796390.0
Qu     195372 E=     -401.9296644547 steps=  643 RMS= 0.73417E-03 Markov E=    -405.2364143     t=   796392.1
Qu     195373 E=     -392.8602805800 steps=  546 RMS= 0.76721E-03 Markov E=    -405.2364143     t=   796393.8
Qu     195374 E=     -397.7978132060 steps=  903 RMS= 0.96496E-03 Markov E=    -405.2364143     t=   796397.0
Qu     195375 E=     -394.0343809426 steps=  495 RMS= 0.84928E-03 Markov E=    -405.2364143     t=   796398.4
Qu     195376 E=     -401.9297892524 steps=  411 RMS= 0.78953E-03 Markov E=    -405.2364143     t=   796399.6
Qu     195377 E=     -405.2364120759 steps=  303 RMS= 0.81184E-03 Markov E=    -405.2364143     t=   796400.3
Qu     195378 E=     -389.3740889902 steps=  784 RMS= 0.94066E-03 Markov E=    -405.2364121     t=   796403.0
Qu     195379 E=     -398.3823560096 steps=  613 RMS= 0.97604E-03 Markov E=    -405.2364121     t=   796405.0
Qu     195380 E=     -401.9298076119 steps=  477 RMS= 0.54281E-03 Markov E=    -405.2364121     t=   796406.4
Qu     195381 E=     -393.6930920976 steps=  394 RMS= 0.99408E-03 Markov E=    -405.2364121     t=   796407.4
Qu     195382 E=     -401.9297831994 steps=  480 RMS= 0.97310E-03 Markov E=    -405.2364121     t=   796408.8
Qu     195383 E=     -387.1675154908 steps=  681 RMS= 0.94647E-03 Markov E=    -405.2364121     t=   796411.1
Qu     195384 E=     -391.6726247959 steps=  700 RMS= 0.64261E-03 Markov E=    -405.2364121     t=   796413.5
Qu     195385 E=     -390.8544390790 steps=  522 RMS= 0.64795E-03 Markov E=    -405.2364121     t=   796415.1
Qu     195386 E=     -407.7379185661 steps=  638 RMS= 0.88721E-03 Markov E=    -405.2364121     t=   796417.2
Qu     195387 E=     -401.0645970711 steps=  570 RMS= 0.90944E-03 Markov E=    -407.7379186     t=   796418.9
Qu     195388 E=     -404.8865278795 steps=  526 RMS= 0.76720E-03 Markov E=    -407.7379186     t=   796420.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195389  did not converge
Qu     195389 E=   426670.2186627773 steps= 7748 RMS= 0.58240E-02 Markov E=    -404.8865279     t=   796454.4
Qu     195390 E=     -407.7377973247 steps=  402 RMS= 0.98815E-03 Markov E=    -404.8865279     t=   796455.5
Qu     195391 E=     -400.7594222479 steps=  606 RMS= 0.99332E-03 Markov E=    -407.7377973     t=   796457.5
Qu     195392 E=     -407.7379217327 steps=  828 RMS= 0.92089E-03 Markov E=    -407.7377973     t=   796460.4
Qu     195393 E=     -396.3018272249 steps=  449 RMS= 0.94756E-03 Markov E=    -407.7379217     t=   796461.7
Qu     195394 E=     -392.9486053260 steps=  877 RMS= 0.36297E-03 Markov E=    -407.7379217     t=   796464.7
Qu     195395 E=     -400.6389687214 steps=  373 RMS= 0.87798E-03 Markov E=    -407.7379217     t=   796465.7
Qu     195396 E=     -397.9480937120 steps=  619 RMS= 0.94926E-03 Markov E=    -407.7379217     t=   796467.7
Qu     195397 E=     -404.8864476002 steps=  452 RMS= 0.98242E-03 Markov E=    -407.7379217     t=   796469.0
Qu     195398 E=     -401.0645917632 steps=  411 RMS= 0.98897E-03 Markov E=    -407.7379217     t=   796470.1
Qu     195399 E=     -401.0645867771 steps=  479 RMS= 0.90656E-03 Markov E=    -407.7379217     t=   796471.5
Qu     195400 E=     -395.8149358186 steps=  596 RMS= 0.98324E-03 Markov E=    -407.7379217     t=   796473.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     195401 E=     -404.8864987707 steps=  379 RMS= 0.86188E-03 Markov E=    -407.7379217     t=   796474.5
Qu     195402 E=     -404.8865182306 steps=  438 RMS= 0.85667E-03 Markov E=    -407.7379217     t=   796475.7
Qu     195403 E=     -399.0100272755 steps=  497 RMS= 0.99892E-03 Markov E=    -407.7379217     t=   796477.2
Qu     195404 E=     -396.9442318987 steps=  469 RMS= 0.95594E-03 Markov E=    -407.7379217     t=   796478.5
Qu     195405 E=     -399.2161962682 steps=  793 RMS= 0.81294E-03 Markov E=    -407.7379217     t=   796481.2
Qu     195406 E=     -405.2363831899 steps=  363 RMS= 0.98825E-03 Markov E=    -407.7379217     t=   796482.1
Qu     195407 E=     -398.3103328394 steps=  876 RMS= 0.98016E-03 Markov E=    -407.7379217     t=   796485.3
Qu     195408 E=     -396.4355793981 steps=  612 RMS= 0.75591E-03 Markov E=    -407.7379217     t=   796487.2
Qu     195409 E=     -404.8864943582 steps=  353 RMS= 0.95476E-03 Markov E=    -407.7379217     t=   796488.2
Qu     195410 E=     -399.1519065820 steps=  863 RMS= 0.83183E-03 Markov E=    -407.7379217     t=   796491.2
Qu     195411 E=     -404.4341968490 steps=  465 RMS= 0.98718E-03 Markov E=    -407.7379217     t=   796492.6
Qu     195412 E=     -400.7595034843 steps=  652 RMS= 0.72336E-03 Markov E=    -407.7379217     t=   796494.8
Qu     195413 E=     -388.6410585131 steps=  567 RMS= 0.98163E-03 Markov E=    -407.7379217     t=   796496.5
Qu     195414 E=     -393.5028057139 steps=  656 RMS= 0.98413E-03 Markov E=    -407.7379217     t=   796498.7
Qu     195415 E=     -401.9611342607 steps=  773 RMS= 0.96278E-03 Markov E=    -407.7379217     t=   796501.4
Qu     195416 E=     -401.0645707007 steps=  696 RMS= 0.98679E-03 Markov E=    -407.7379217     t=   796503.7
Qu     195417 E=     -396.3017684116 steps=  452 RMS= 0.97207E-03 Markov E=    -407.7379217     t=   796505.1
Qu     195418 E=     -399.0100451619 steps=  722 RMS= 0.79989E-03 Markov E=    -407.7379217     t=   796507.5
Qu     195419 E=     -401.9297449151 steps=  799 RMS= 0.85739E-03 Markov E=    -407.7379217     t=   796510.4
Qu     195420 E=     -402.4849726061 steps=  738 RMS= 0.90503E-03 Markov E=    -407.7379217     t=   796512.9
Qu     195421 E=     -407.7379056560 steps=  495 RMS= 0.93036E-03 Markov E=    -407.7379217     t=   796514.4
Qu     195422 E=     -398.4850755700 steps=  690 RMS= 0.98232E-03 Markov E=    -407.7379057     t=   796516.7
Qu     195423 E=     -404.8864811492 steps=  410 RMS= 0.99428E-03 Markov E=    -407.7379057     t=   796517.8
Qu     195424 E=     -402.4849807466 steps=  711 RMS= 0.95471E-03 Markov E=    -407.7379057     t=   796520.2
Qu     195425 E=     -401.8016512901 steps=  862 RMS= 0.68470E-03 Markov E=    -402.4849807     t=   796523.2
Qu     195426 E=     -401.3809011543 steps=  391 RMS= 0.70171E-03 Markov E=    -401.8016513     t=   796524.3
Qu     195427 E=     -402.4853590131 steps=  890 RMS= 0.74297E-03 Markov E=    -401.3809012     t=   796527.4
Qu     195428 E=     -401.9600314451 steps=  686 RMS= 0.70139E-03 Markov E=    -402.4853590     t=   796529.7
Qu     195429 E=     -394.7518898492 steps=  444 RMS= 0.95553E-03 Markov E=    -401.9600314     t=   796530.9
Qu     195430 E=     -401.9600225898 steps=  420 RMS= 0.85673E-03 Markov E=    -401.9600314     t=   796532.1
Qu     195431 E=     -396.3318793804 steps=  763 RMS= 0.75291E-03 Markov E=    -401.9600226     t=   796534.7
Qu     195432 E=     -395.7061091942 steps=  415 RMS= 0.97871E-03 Markov E=    -401.9600226     t=   796535.9
Qu     195433 E=     -392.4067282994 steps=  637 RMS= 0.98669E-03 Markov E=    -401.9600226     t=   796538.0
Qu     195434 E=     -401.9600082427 steps=  337 RMS= 0.96550E-03 Markov E=    -401.9600226     t=   796538.8
WARNING - Quench  195435  did not converge
Qu     195435 E=   969203.0960944843 steps=10000 RMS= 0.16718E-01 Markov E=    -401.9600082     t=   796583.0
Qu     195436 E=     -394.4529616971 steps=  662 RMS= 0.82940E-03 Markov E=    -401.9600082     t=   796585.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195437  did not converge
Qu     195437 E=     -397.2366761770 steps=  992 RMS= 0.40952E-01 Markov E=    -394.4529617     t=   796588.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195438  did not converge
Qu     195438 E=   558245.4877474575 steps= 3657 RMS= 0.18556E-01 Markov E=    -397.2366762     t=   796605.4
Qu     195439 E=     -395.2723945551 steps=  821 RMS= 0.90749E-03 Markov E=    -397.2366762     t=   796608.3
Qu     195440 E=     -403.1933385750 steps=  698 RMS= 0.86229E-03 Markov E=    -395.2723946     t=   796610.6
Qu     195441 E=     -386.2353700182 steps=  781 RMS= 0.65817E-03 Markov E=    -403.1933386     t=   796613.3
Qu     195442 E=     -402.6284495125 steps=  610 RMS= 0.97872E-03 Markov E=    -403.1933386     t=   796615.2
Qu     195443 E=     -392.3896034098 steps=  728 RMS= 0.94324E-03 Markov E=    -402.6284495     t=   796617.8
Qu     195444 E=     -401.9880039265 steps=  447 RMS= 0.88294E-03 Markov E=    -402.6284495     t=   796619.0
Qu     195445 E=     -394.4102776384 steps=  646 RMS= 0.90525E-03 Markov E=    -401.9880039     t=   796621.1
Qu     195446 E=     -396.1508106364 steps=  692 RMS= 0.58391E-03 Markov E=    -401.9880039     t=   796623.4
Qu     195447 E=     -400.1734673201 steps=  313 RMS= 0.87881E-03 Markov E=    -401.9880039     t=   796624.2
Qu     195448 E=     -390.7411254275 steps=  382 RMS= 0.80491E-03 Markov E=    -400.1734673     t=   796625.2
Qu     195449 E=     -400.1735025098 steps=  602 RMS= 0.81332E-03 Markov E=    -400.1734673     t=   796627.1
Qu     195450 E=     -399.9128791197 steps=  390 RMS= 0.99958E-03 Markov E=    -400.1735025     t=   796628.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195451  did not converge
Qu     195451 E=   407366.0883079381 steps= 5855 RMS= 0.10263E-02 Markov E=    -399.9128791     t=   796654.2
Qu     195452 E=     -397.7499127808 steps=  610 RMS= 0.91091E-03 Markov E=    -399.9128791     t=   796656.1
Qu     195453 E=     -399.6801489026 steps=  539 RMS= 0.84474E-03 Markov E=    -399.9128791     t=   796657.8
Qu     195454 E=     -398.0090200246 steps=  418 RMS= 0.90387E-03 Markov E=    -399.9128791     t=   796658.9
Qu     195455 E=     -394.5535996442 steps=  662 RMS= 0.89199E-03 Markov E=    -399.9128791     t=   796661.1
Qu     195456 E=     -394.5537147403 steps=  776 RMS= 0.98014E-03 Markov E=    -394.5535996     t=   796663.7
Qu     195457 E=     -394.5536528735 steps=  427 RMS= 0.84312E-03 Markov E=    -394.5537147     t=   796664.8
Qu     195458 E=     -394.5536570174 steps=  580 RMS= 0.88952E-03 Markov E=    -394.5536529     t=   796666.6
Qu     195459 E=     -391.3964384293 steps=  781 RMS= 0.88982E-03 Markov E=    -394.5536570     t=   796669.3
Qu     195460 E=     -394.5017652018 steps=  608 RMS= 0.94807E-03 Markov E=    -394.5536570     t=   796671.2
Qu     195461 E=     -394.5017680332 steps=  509 RMS= 0.92713E-03 Markov E=    -394.5017652     t=   796672.6
Qu     195462 E=     -398.7131429862 steps=  915 RMS= 0.94595E-03 Markov E=    -394.5017680     t=   796675.9
Qu     195463 E=     -398.7130105920 steps=  400 RMS= 0.94713E-03 Markov E=    -398.7131430     t=   796677.0
Qu     195464 E=     -382.8127347497 steps=  654 RMS= 0.68118E-03 Markov E=    -398.7130106     t=   796679.1
Qu     195465 E=     -395.3009340687 steps=  362 RMS= 0.94008E-03 Markov E=    -398.7130106     t=   796680.0
Qu     195466 E=     2096.1338846299 steps=  568 RMS= 0.86494E-03 Markov E=    -398.7130106     t=   796681.8
Qu     195467 E=     -389.3944280680 steps=  705 RMS= 0.99081E-03 Markov E=    -398.7130106     t=   796684.1
Qu     195468 E=     -400.5467902280 steps=  836 RMS= 0.63085E-03 Markov E=    -398.7130106     t=   796687.1
Qu     195469 E=     -399.1871406977 steps=  446 RMS= 0.94042E-03 Markov E=    -400.5467902     t=   796688.3
Qu     195470 E=     -394.4898771601 steps=  523 RMS= 0.74085E-03 Markov E=    -400.5467902     t=   796689.9
Qu     195471 E=     -399.1871448686 steps=  595 RMS= 0.98490E-03 Markov E=    -400.5467902     t=   796691.8
Qu     195472 E=     -399.1871089884 steps=  478 RMS= 0.88258E-03 Markov E=    -399.1871449     t=   796693.2
Qu     195473 E=     -399.0587680992 steps=  868 RMS= 0.82438E-03 Markov E=    -399.1871090     t=   796696.2
Qu     195474 E=     -382.6959020417 steps=  854 RMS= 0.97220E-03 Markov E=    -399.0587681     t=   796699.0
Qu     195475 E=     -396.0420372479 steps=  956 RMS= 0.70238E-03 Markov E=    -399.0587681     t=   796702.3
WARNING - Quench  195476  did not converge
Qu     195476 E=  1019785.6093197070 steps=10000 RMS= 0.66339E-01 Markov E=    -399.0587681     t=   796745.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195477  did not converge
Qu     195477 E=     -393.1069331535 steps=  993 RMS=  192.14     Markov E=    -399.0587681     t=   796749.3
Qu     195478 E=     -397.2121000777 steps=  649 RMS= 0.87919E-03 Markov E=    -399.0587681     t=   796751.5
Qu     195479 E=     -396.8059935726 steps=  537 RMS= 0.85970E-03 Markov E=    -397.2121001     t=   796753.2
Qu     195480 E=     -399.3495447766 steps=  462 RMS= 0.95952E-03 Markov E=    -396.8059936     t=   796754.5
Qu     195481 E=     -399.3496514137 steps=  457 RMS= 0.86938E-03 Markov E=    -399.3495448     t=   796755.8
Qu     195482 E=     -399.3496419789 steps=  617 RMS= 0.95108E-03 Markov E=    -399.3496514     t=   796757.8
Qu     195483 E=     -393.1072164779 steps=  823 RMS= 0.80948E-03 Markov E=    -399.3496420     t=   796760.6
Qu     195484 E=     -394.5955918353 steps=  522 RMS= 0.99352E-03 Markov E=    -399.3496420     t=   796762.2
Qu     195485 E=     -393.4529071692 steps=  654 RMS= 0.98375E-03 Markov E=    -399.3496420     t=   796764.4
Qu     195486 E=     -399.3564353150 steps=  551 RMS= 0.98572E-03 Markov E=    -399.3496420     t=   796766.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195487  did not converge
Qu     195487 E=  1623128.2564809380 steps= 8889 RMS= 0.82056E-01 Markov E=    -399.3564353     t=   796805.7
Qu     195488 E=     -399.4350540211 steps=  607 RMS= 0.86610E-03 Markov E=    -399.3564353     t=   796807.6
Qu     195489 E=     -381.1932404584 steps=  685 RMS= 0.87951E-03 Markov E=    -399.4350540     t=   796809.8
WARNING - Quench  195490  did not converge
Qu     195490 E=  1005838.5005182690 steps=10000 RMS= 0.23243     Markov E=    -399.4350540     t=   796853.7
Qu     195491 E=     -399.3496356611 steps=  513 RMS= 0.84549E-03 Markov E=    -399.4350540     t=   796855.2
Qu     195492 E=     -399.3496508916 steps=  463 RMS= 0.99492E-03 Markov E=    -399.3496357     t=   796856.5
Qu     195493 E=     -399.3500651608 steps=  662 RMS= 0.71180E-03 Markov E=    -399.3496509     t=   796858.7
Qu     195494 E=     -394.2414583061 steps=  489 RMS= 0.99799E-03 Markov E=    -399.3500652     t=   796860.1
Qu     195495 E=     -399.1285497013 steps=  502 RMS= 0.86478E-03 Markov E=    -399.3500652     t=   796861.6
Qu     195496 E=     -399.3496698324 steps=  668 RMS= 0.72582E-03 Markov E=    -399.1285497     t=   796863.8
Qu     195497 E=     -399.3496667701 steps=  476 RMS= 0.77686E-03 Markov E=    -399.3496698     t=   796865.2
Qu     195498 E=     -399.3500181372 steps=  797 RMS= 0.97480E-03 Markov E=    -399.3496668     t=   796867.9
Qu     195499 E=     -399.4504290060 steps=  676 RMS= 0.82664E-03 Markov E=    -399.3500181     t=   796870.1
Qu     195500 E=     -399.3496298728 steps=  407 RMS= 0.98037E-03 Markov E=    -399.4504290     t=   796871.2
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     195501 E=     -399.4761273289 steps=  670 RMS= 0.93426E-03 Markov E=    -399.3496299     t=   796873.5
Qu     195502 E=     -399.3560205659 steps=  537 RMS= 0.89487E-03 Markov E=    -399.4761273     t=   796875.1
Qu     195503 E=     -399.3496542414 steps=  450 RMS= 0.85574E-03 Markov E=    -399.3560206     t=   796876.4
Qu     195504 E=     -399.3498539267 steps=  682 RMS= 0.94109E-03 Markov E=    -399.3496542     t=   796878.6
Qu     195505 E=     -399.3498875280 steps=  568 RMS= 0.91892E-03 Markov E=    -399.3498539     t=   796880.3
Qu     195506 E=     -390.5586852569 steps=  841 RMS= 0.81842E-03 Markov E=    -399.3498875     t=   796883.3
Qu     195507 E=     -393.5100840636 steps=  889 RMS= 0.91161E-03 Markov E=    -399.3498875     t=   796886.3
Qu     195508 E=     -399.3495991161 steps=  478 RMS= 0.97372E-03 Markov E=    -399.3498875     t=   796887.7
Qu     195509 E=     -399.3496630460 steps=  453 RMS= 0.71169E-03 Markov E=    -399.3495991     t=   796889.0
Qu     195510 E=     -391.5647179364 steps=  439 RMS= 0.78065E-03 Markov E=    -399.3496630     t=   796890.3
Qu     195511 E=     -394.9983910164 steps=  565 RMS= 0.88750E-03 Markov E=    -399.3496630     t=   796892.0
Qu     195512 E=     -399.3496497132 steps=  616 RMS= 0.93634E-03 Markov E=    -399.3496630     t=   796894.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195513  did not converge
Qu     195513 E=     -378.9739350214 steps=  974 RMS= 0.15280     Markov E=    -399.3496497     t=   796897.4
Qu     195514 E=     -397.6215914622 steps=  667 RMS= 0.96399E-03 Markov E=    -399.3496497     t=   796899.5
Qu     195515 E=     -392.7322291720 steps=  480 RMS= 0.64400E-03 Markov E=    -397.6215915     t=   796900.9
Qu     195516 E=     -400.2991109878 steps= 1219 RMS= 0.80765E-03 Markov E=    -397.6215915     t=   796905.4
Qu     195517 E=     -400.2990997318 steps=  838 RMS= 0.70018E-03 Markov E=    -400.2991110     t=   796908.4
Qu     195518 E=     3281.6907841769 steps=  837 RMS= 0.87679E-03 Markov E=    -400.2990997     t=   796911.3
Qu     195519 E=     -402.0488648172 steps=  517 RMS= 0.90802E-03 Markov E=    -400.2990997     t=   796912.8
Qu     195520 E=     -402.0488183659 steps=  464 RMS= 0.87672E-03 Markov E=    -402.0488648     t=   796914.2
Qu     195521 E=     -398.9131688227 steps=  649 RMS= 0.95922E-03 Markov E=    -402.0488184     t=   796916.3
Qu     195522 E=     -398.8985224851 steps=  623 RMS= 0.91089E-03 Markov E=    -398.9131688     t=   796918.3
Qu     195523 E=     -398.8952167949 steps=  488 RMS= 0.94268E-03 Markov E=    -398.8985225     t=   796919.7
Qu     195524 E=     -384.0751560418 steps=  817 RMS= 0.58798E-03 Markov E=    -398.8952168     t=   796922.6
Qu     195525 E=     -375.2850712188 steps=  532 RMS= 0.84823E-03 Markov E=    -398.8952168     t=   796924.1
Qu     195526 E=     -398.8952300210 steps=  384 RMS= 0.77151E-03 Markov E=    -398.8952168     t=   796925.2
Qu     195527 E=     -398.8951894014 steps=  470 RMS= 0.99499E-03 Markov E=    -398.8952300     t=   796926.5
Qu     195528 E=     -398.8999600396 steps=  637 RMS= 0.78135E-03 Markov E=    -398.8951894     t=   796928.6
Qu     195529 E=     -402.0488637054 steps=  619 RMS= 0.87095E-03 Markov E=    -398.8999600     t=   796930.6
Qu     195530 E=     -402.0488555540 steps=  462 RMS= 0.90671E-03 Markov E=    -402.0488637     t=   796931.9
Qu     195531 E=     -395.2512793835 steps=  535 RMS= 0.99120E-03 Markov E=    -402.0488556     t=   796933.5
Qu     195532 E=     -402.0501882620 steps=  597 RMS= 0.99173E-03 Markov E=    -402.0488556     t=   796935.4
Qu     195533 E=     -402.0488499651 steps=  417 RMS= 0.91392E-03 Markov E=    -402.0501883     t=   796936.5
Qu     195534 E=     -391.6479564727 steps=  678 RMS= 0.88105E-03 Markov E=    -402.0488500     t=   796938.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195535  did not converge
Qu     195535 E=   948012.0744418274 steps= 6829 RMS= 0.52851E-01 Markov E=    -402.0488500     t=   796969.3
Qu     195536 E=     -392.4052917777 steps=  752 RMS= 0.55413E-03 Markov E=    -402.0488500     t=   796971.9
Qu     195537 E=     -402.0488663965 steps=  520 RMS= 0.85783E-03 Markov E=    -402.0488500     t=   796973.4
Qu     195538 E=     -402.0489651314 steps=  491 RMS= 0.95798E-03 Markov E=    -402.0488664     t=   796974.9
Qu     195539 E=     -397.3254199281 steps=  599 RMS= 0.84530E-03 Markov E=    -402.0489651     t=   796976.7
Qu     195540 E=     -402.0488608274 steps=  433 RMS= 0.89293E-03 Markov E=    -402.0489651     t=   796977.9
Qu     195541 E=     -402.0494238250 steps=  651 RMS= 0.94561E-03 Markov E=    -402.0488608     t=   796980.0
Qu     195542 E=     -384.8802401342 steps=  634 RMS= 0.87960E-03 Markov E=    -402.0494238     t=   796982.0
Qu     195543 E=     -402.0489883288 steps=  591 RMS= 0.84963E-03 Markov E=    -402.0494238     t=   796983.9
Qu     195544 E=     -402.1305467104 steps=  635 RMS= 0.92725E-03 Markov E=    -402.0489883     t=   796986.0
Qu     195545 E=     -394.9681369250 steps=  796 RMS= 0.91671E-03 Markov E=    -402.1305467     t=   796988.8
Qu     195546 E=     -387.5911508794 steps=  576 RMS= 0.96086E-03 Markov E=    -402.1305467     t=   796990.6
Qu     195547 E=     -394.9662273918 steps=  605 RMS= 0.96334E-03 Markov E=    -402.1305467     t=   796992.5
Qu     195548 E=     -400.3080794679 steps=  523 RMS= 0.88707E-03 Markov E=    -402.1305467     t=   796994.1
Qu     195549 E=     -400.3080235821 steps=  371 RMS= 0.94271E-03 Markov E=    -400.3080795     t=   796995.0
Qu     195550 E=     -396.6138246294 steps=  758 RMS= 0.95849E-03 Markov E=    -400.3080236     t=   796997.6
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     195551 E=     -397.8416318705 steps=  751 RMS= 0.86273E-03 Markov E=    -400.3080236     t=   797000.1
Qu     195552 E=     -400.3080779686 steps=  475 RMS= 0.91392E-03 Markov E=    -400.3080236     t=   797001.5
Qu     195553 E=     -400.3080161955 steps=  414 RMS= 0.97818E-03 Markov E=    -400.3080780     t=   797002.6
Qu     195554 E=     -400.3080386810 steps=  403 RMS= 0.89842E-03 Markov E=    -400.3080162     t=   797003.7
Qu     195555 E=     -400.3080666900 steps=  669 RMS= 0.89464E-03 Markov E=    -400.3080387     t=   797005.9
Qu     195556 E=     -400.3080660340 steps=  442 RMS= 0.90068E-03 Markov E=    -400.3080667     t=   797007.1
Qu     195557 E=     -400.3080009395 steps=  451 RMS= 0.91331E-03 Markov E=    -400.3080660     t=   797008.4
Qu     195558 E=     -400.3080575972 steps=  391 RMS= 0.89843E-03 Markov E=    -400.3080009     t=   797009.4
Qu     195559 E=     -387.6853445042 steps=  536 RMS= 0.98202E-03 Markov E=    -400.3080576     t=   797011.0
Qu     195560 E=     -391.5852870881 steps=  542 RMS= 0.96172E-03 Markov E=    -400.3080576     t=   797012.6
Qu     195561 E=     -403.8526311596 steps=  369 RMS= 0.99887E-03 Markov E=    -400.3080576     t=   797013.6
Qu     195562 E=     -396.6929423861 steps=  500 RMS= 0.81199E-03 Markov E=    -403.8526312     t=   797015.1
Qu     195563 E=     -400.3080599242 steps=  421 RMS= 0.84833E-03 Markov E=    -403.8526312     t=   797016.2
Qu     195564 E=     -391.4885983062 steps=  391 RMS= 0.93610E-03 Markov E=    -403.8526312     t=   797017.3
Qu     195565 E=     -403.8526110576 steps=  337 RMS= 0.83794E-03 Markov E=    -403.8526312     t=   797018.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195566  did not converge
Qu     195566 E=     -387.5671472530 steps=  994 RMS= 0.12709     Markov E=    -403.8526111     t=   797021.8
Qu     195567 E=     -401.2956860972 steps=  526 RMS= 0.99183E-03 Markov E=    -403.8526111     t=   797023.4
Qu     195568 E=     -400.3080739620 steps=  424 RMS= 0.99494E-03 Markov E=    -403.8526111     t=   797024.6
Qu     195569 E=     -379.1910337154 steps=  786 RMS= 0.84435E-03 Markov E=    -403.8526111     t=   797027.2
Qu     195570 E=     -400.6543258323 steps=  683 RMS= 0.91420E-03 Markov E=    -403.8526111     t=   797029.5
Qu     195571 E=     -402.0488558133 steps=  743 RMS= 0.72631E-03 Markov E=    -403.8526111     t=   797032.0
Qu     195572 E=     -400.3080276743 steps=  462 RMS= 0.96764E-03 Markov E=    -403.8526111     t=   797033.3
Qu     195573 E=     -403.8526331483 steps=  373 RMS= 0.97148E-03 Markov E=    -403.8526111     t=   797034.3
Qu     195574 E=     -402.0488361648 steps=  506 RMS= 0.91011E-03 Markov E=    -403.8526331     t=   797035.8
Qu     195575 E=     -403.5750609636 steps=  492 RMS= 0.90777E-03 Markov E=    -403.8526331     t=   797037.3
Qu     195576 E=     -399.1996226998 steps=  428 RMS= 0.79153E-03 Markov E=    -403.5750610     t=   797038.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195577  did not converge
Qu     195577 E=   429945.8499006730 steps= 5850 RMS= 0.58459E-02 Markov E=    -403.5750610     t=   797064.5
Qu     195578 E=     -397.8616277328 steps=  901 RMS= 0.92859E-03 Markov E=    -403.5750610     t=   797067.5
WARNING - Quench  195579  did not converge
Qu     195579 E=  1005833.0093077840 steps=10000 RMS=  24.352     Markov E=    -403.5750610     t=   797111.3
Qu     195580 E=     -393.6016646353 steps=  609 RMS= 0.98266E-03 Markov E=    -403.5750610     t=   797113.3
Qu     195581 E=     -384.8551736181 steps=  601 RMS= 0.98254E-03 Markov E=    -403.5750610     t=   797115.2
Qu     195582 E=     -399.1997305789 steps=  410 RMS= 0.75586E-03 Markov E=    -403.5750610     t=   797116.3
Qu     195583 E=     -403.9956149005 steps=  338 RMS= 0.71583E-03 Markov E=    -403.5750610     t=   797117.2
Qu     195584 E=     -397.7938228025 steps=  488 RMS= 0.83399E-03 Markov E=    -403.9956149     t=   797118.6
Qu     195585 E=     -379.2729515437 steps=  659 RMS= 0.53472E-03 Markov E=    -403.9956149     t=   797120.7
Qu     195586 E=     -397.7948861616 steps=  487 RMS= 0.89992E-03 Markov E=    -403.9956149     t=   797122.1
Qu     195587 E=     -402.8557943445 steps=  661 RMS= 0.96407E-03 Markov E=    -403.9956149     t=   797124.3
Qu     195588 E=     -402.8557468717 steps=  325 RMS= 0.98831E-03 Markov E=    -402.8557943     t=   797125.1
Qu     195589 E=     -399.3716796843 steps=  433 RMS= 0.98717E-03 Markov E=    -402.8557469     t=   797126.3
Qu     195590 E=     -402.8711536093 steps=  807 RMS= 0.86420E-03 Markov E=    -402.8557469     t=   797129.2
Qu     195591 E=     -402.8722060327 steps=  577 RMS= 0.97542E-03 Markov E=    -402.8711536     t=   797130.9
Qu     195592 E=     -402.8557908321 steps=  458 RMS= 0.76101E-03 Markov E=    -402.8722060     t=   797132.3
Qu     195593 E=     -391.9492126811 steps=  894 RMS= 0.91596E-03 Markov E=    -402.8722060     t=   797135.4
Qu     195594 E=     -396.9978619395 steps=  498 RMS= 0.87930E-03 Markov E=    -402.8722060     t=   797136.8
Qu     195595 E=     -396.4694010534 steps=  459 RMS= 0.87073E-03 Markov E=    -402.8722060     t=   797138.1
Qu     195596 E=     -402.8557875760 steps=  520 RMS= 0.98110E-03 Markov E=    -402.8722060     t=   797139.7
Qu     195597 E=     -398.8343674467 steps=  369 RMS= 0.94158E-03 Markov E=    -402.8557876     t=   797140.7
Qu     195598 E=     -399.1633736803 steps=  394 RMS= 0.87810E-03 Markov E=    -402.8557876     t=   797141.8
Qu     195599 E=     -402.8557770039 steps=  360 RMS= 0.91636E-03 Markov E=    -402.8557876     t=   797142.7
Qu     195600 E=     -402.8557933988 steps=  583 RMS= 0.97703E-03 Markov E=    -402.8557770     t=   797144.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     195601 E=     -396.9978836458 steps=  468 RMS= 0.62102E-03 Markov E=    -402.8557934     t=   797146.0
Qu     195602 E=     -396.9979533262 steps=  755 RMS= 0.84620E-03 Markov E=    -402.8557934     t=   797148.5
Qu     195603 E=     -402.8557627787 steps=  379 RMS= 0.95125E-03 Markov E=    -402.8557934     t=   797149.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195604  did not converge
Qu     195604 E=   971345.4530995616 steps= 8601 RMS= 0.12588E-01 Markov E=    -402.8557628     t=   797187.9
Qu     195605 E=     -402.8557921025 steps=  516 RMS= 0.94409E-03 Markov E=    -402.8557628     t=   797189.5
Qu     195606 E=     -402.4692128619 steps=  626 RMS= 0.98564E-03 Markov E=    -402.8557921     t=   797191.5
Qu     195607 E=     -398.0664703514 steps=  449 RMS= 0.90385E-03 Markov E=    -402.8557921     t=   797192.8
Qu     195608 E=     -396.9978739927 steps=  501 RMS= 0.99850E-03 Markov E=    -402.8557921     t=   797194.3
Qu     195609 E=     -394.5684869567 steps=  710 RMS= 0.85318E-03 Markov E=    -402.8557921     t=   797196.7
Qu     195610 E=     -398.0664771528 steps=  455 RMS= 0.91390E-03 Markov E=    -402.8557921     t=   797198.0
Qu     195611 E=     -402.8557850676 steps=  361 RMS= 0.99200E-03 Markov E=    -402.8557921     t=   797198.9
Qu     195612 E=     -396.9978866615 steps=  529 RMS= 0.91503E-03 Markov E=    -402.8557851     t=   797200.5
Qu     195613 E=     -377.3102643247 steps=  705 RMS= 0.84146E-03 Markov E=    -402.8557851     t=   797202.7
Qu     195614 E=     -402.8557953779 steps=  477 RMS= 0.78428E-03 Markov E=    -402.8557851     t=   797204.1
Qu     195615 E=     -402.8557786483 steps=  347 RMS= 0.94351E-03 Markov E=    -402.8557954     t=   797205.0
Qu     195616 E=     -402.8557802012 steps=  530 RMS= 0.80446E-03 Markov E=    -402.8557786     t=   797206.6
Qu     195617 E=     -391.8950293116 steps=  701 RMS= 0.74916E-03 Markov E=    -402.8557802     t=   797208.9
Qu     195618 E=     -397.0030989593 steps=  626 RMS= 0.95650E-03 Markov E=    -402.8557802     t=   797210.9
Qu     195619 E=     -386.6849301173 steps=  982 RMS= 0.89575E-03 Markov E=    -402.8557802     t=   797214.4
Qu     195620 E=     -380.3529964384 steps= 1167 RMS= 0.82945E-03 Markov E=    -402.8557802     t=   797218.7
Qu     195621 E=     -402.8557847472 steps=  397 RMS= 0.62771E-03 Markov E=    -402.8557802     t=   797219.8
Qu     195622 E=     -397.2276722354 steps=  495 RMS= 0.85664E-03 Markov E=    -402.8557847     t=   797221.2
Qu     195623 E=     -402.4692023337 steps=  800 RMS= 0.90843E-03 Markov E=    -402.8557847     t=   797224.0
Qu     195624 E=     -376.0279925046 steps=  708 RMS= 0.84789E-03 Markov E=    -402.8557847     t=   797226.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195625  did not converge
Qu     195625 E=     -381.4152338697 steps=  984 RMS= 0.30572     Markov E=    -402.8557847     t=   797229.8
Qu     195626 E=     -395.2668689166 steps=  487 RMS= 0.82772E-03 Markov E=    -402.8557847     t=   797231.3
Qu     195627 E=     -392.4141462602 steps=  623 RMS= 0.95887E-03 Markov E=    -402.8557847     t=   797233.2
Qu     195628 E=     -392.7654749962 steps=  556 RMS= 0.97062E-03 Markov E=    -402.8557847     t=   797235.0
Qu     195629 E=     -402.8557920141 steps=  801 RMS= 0.90782E-03 Markov E=    -402.8557847     t=   797237.8
Qu     195630 E=     -397.2272719132 steps=  429 RMS= 0.83448E-03 Markov E=    -402.8557920     t=   797239.0
Qu     195631 E=     -396.9978913469 steps=  492 RMS= 0.73951E-03 Markov E=    -402.8557920     t=   797240.5
Qu     195632 E=     -396.9978944191 steps=  613 RMS= 0.89077E-03 Markov E=    -402.8557920     t=   797242.5
Qu     195633 E=     -395.9216516408 steps=  723 RMS= 0.75911E-03 Markov E=    -402.8557920     t=   797244.8
Qu     195634 E=     -402.8557968202 steps=  446 RMS= 0.63218E-03 Markov E=    -402.8557920     t=   797246.1
Qu     195635 E=     2078.9750352725 steps=  868 RMS= 0.82060E-03 Markov E=    -402.8557968     t=   797249.1
Qu     195636 E=     -388.4746125087 steps=  985 RMS= 0.83311E-03 Markov E=    -402.8557968     t=   797252.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195637  did not converge
Qu     195637 E=  1063713.5630144690 steps= 6808 RMS= 0.59565E-01 Markov E=    -402.8557968     t=   797283.1
Qu     195638 E=     -383.7123269310 steps=  533 RMS= 0.95292E-03 Markov E=    -402.8557968     t=   797284.7
Qu     195639 E=     -398.8543106286 steps=  529 RMS= 0.97599E-03 Markov E=    -402.8557968     t=   797286.4
Qu     195640 E=     -387.7569179499 steps=  837 RMS= 0.80378E-03 Markov E=    -402.8557968     t=   797289.3
Qu     195641 E=     -403.1189933106 steps=  815 RMS= 0.90330E-03 Markov E=    -402.8557968     t=   797292.1
Qu     195642 E=     -399.8798445521 steps=  676 RMS= 0.98103E-03 Markov E=    -403.1189933     t=   797294.3
Qu     195643 E=     -390.2910514021 steps=  663 RMS= 0.99723E-03 Markov E=    -403.1189933     t=   797296.6
Qu     195644 E=     -382.4207736493 steps=  880 RMS= 0.81669E-03 Markov E=    -403.1189933     t=   797299.6
Qu     195645 E=     -396.9978770541 steps=  445 RMS= 0.93398E-03 Markov E=    -403.1189933     t=   797300.8
Qu     195646 E=     -392.3163310064 steps=  828 RMS= 0.83921E-03 Markov E=    -403.1189933     t=   797303.6
Qu     195647 E=     -402.8557723030 steps=  431 RMS= 0.70258E-03 Markov E=    -403.1189933     t=   797304.8
Qu     195648 E=     -393.1050082866 steps=  722 RMS= 0.94161E-03 Markov E=    -402.8557723     t=   797307.2
Qu     195649 E=     -402.8712328688 steps=  804 RMS= 0.59796E-03 Markov E=    -402.8557723     t=   797310.0
Qu     195650 E=     -402.9914478597 steps=  562 RMS= 0.91478E-03 Markov E=    -402.8712329     t=   797311.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     195651 E=     -402.4781682946 steps=  366 RMS= 0.93165E-03 Markov E=    -402.9914479     t=   797312.7
Qu     195652 E=     -373.7605455080 steps=  717 RMS= 0.99311E-03 Markov E=    -402.4781683     t=   797315.5
Qu     195653 E=     -398.7169036060 steps=  468 RMS= 0.88302E-03 Markov E=    -402.4781683     t=   797317.0
Qu     195654 E=     -402.4781348541 steps=  357 RMS= 0.94675E-03 Markov E=    -402.4781683     t=   797318.0
Qu     195655 E=     -397.6441887105 steps=  358 RMS= 0.77423E-03 Markov E=    -402.4781349     t=   797319.0
Qu     195656 E=     -396.1156521176 steps=  642 RMS= 0.89494E-03 Markov E=    -402.4781349     t=   797321.5
Qu     195657 E=     -402.4781718373 steps=  537 RMS= 0.76307E-03 Markov E=    -402.4781349     t=   797323.3
Qu     195658 E=     -394.8761491064 steps=  638 RMS= 0.99078E-03 Markov E=    -402.4781718     t=   797325.8
Qu     195659 E=     -398.7168875414 steps=  434 RMS= 0.93548E-03 Markov E=    -402.4781718     t=   797327.2
Qu     195660 E=     -398.7169162613 steps=  683 RMS= 0.49935E-03 Markov E=    -402.4781718     t=   797329.9
Qu     195661 E=     -372.7964581656 steps=  805 RMS= 0.95125E-03 Markov E=    -402.4781718     t=   797333.2
Qu     195662 E=     -386.0592842217 steps=  545 RMS= 0.98019E-03 Markov E=    -402.4781718     t=   797335.1
Qu     195663 E=     -398.7169250184 steps=  548 RMS= 0.68504E-03 Markov E=    -402.4781718     t=   797337.1
Qu     195664 E=     2110.7197500837 steps=  642 RMS= 0.49120E-03 Markov E=    -402.4781718     t=   797339.5
Qu     195665 E=     -388.4918674310 steps=  755 RMS= 0.76603E-03 Markov E=    -402.4781718     t=   797342.5
Qu     195666 E=     -398.7169141016 steps=  636 RMS= 0.84833E-03 Markov E=    -402.4781718     t=   797345.0
Qu     195667 E=     -398.7169181084 steps=  683 RMS= 0.66104E-03 Markov E=    -402.4781718     t=   797347.7
Qu     195668 E=     -394.8761479571 steps=  665 RMS= 0.80496E-03 Markov E=    -402.4781718     t=   797350.3
Qu     195669 E=     -398.7168987975 steps=  601 RMS= 0.97565E-03 Markov E=    -402.4781718     t=   797352.5
WARNING - Quench  195670  did not converge
Qu     195670 E=   971341.3375406766 steps=10000 RMS= 0.82993     Markov E=    -402.4781718     t=   797407.7
Qu     195671 E=     -398.7200004476 steps=  766 RMS= 0.64349E-03 Markov E=    -402.4781718     t=   797410.8
Qu     195672 E=     -398.7168436494 steps=  471 RMS= 0.90302E-03 Markov E=    -402.4781718     t=   797412.3
Qu     195673 E=     -402.4781376312 steps=  409 RMS= 0.74857E-03 Markov E=    -402.4781718     t=   797413.6
Qu     195674 E=     -371.7974767732 steps=  689 RMS= 0.98878E-03 Markov E=    -402.4781376     t=   797416.3
WARNING - Quench  195675  did not converge
Qu     195675 E=  1744261.4409216300 steps=10000 RMS=  7.4108     Markov E=    -402.4781376     t=   797471.0
Qu     195676 E=     -391.1072194991 steps=  443 RMS= 0.98885E-03 Markov E=    -402.4781376     t=   797472.4
Qu     195677 E=     -398.7167282194 steps=  601 RMS= 0.90662E-03 Markov E=    -402.4781376     t=   797474.6
Qu     195678 E=     -395.8314852420 steps=  545 RMS= 0.76765E-03 Markov E=    -402.4781376     t=   797476.5
Qu     195679 E=     2102.1666967100 steps=  694 RMS= 0.76030E-03 Markov E=    -402.4781376     t=   797479.3
Qu     195680 E=     -383.3593280232 steps= 1012 RMS= 0.95947E-03 Markov E=    -402.4781376     t=   797483.9
Qu     195681 E=     -396.1161591130 steps=  586 RMS= 0.70231E-03 Markov E=    -402.4781376     t=   797486.0
Qu     195682 E=     -389.6118144305 steps=  519 RMS= 0.93476E-03 Markov E=    -402.4781376     t=   797487.8
Qu     195683 E=     -398.7169553989 steps=  565 RMS= 0.92830E-03 Markov E=    -402.4781376     t=   797489.8
Qu     195684 E=     -402.4781526816 steps=  403 RMS= 0.97091E-03 Markov E=    -402.4781376     t=   797491.0
Qu     195685 E=     -398.9569891438 steps=  532 RMS= 0.95063E-03 Markov E=    -402.4781527     t=   797492.8
Qu     195686 E=     -395.8058905749 steps=  519 RMS= 0.86635E-03 Markov E=    -402.4781527     t=   797494.7
Qu     195687 E=     -398.7311574092 steps=  788 RMS= 0.77343E-03 Markov E=    -402.4781527     t=   797497.9
Qu     195688 E=     -393.9736493502 steps=  710 RMS= 0.78202E-03 Markov E=    -402.4781527     t=   797500.7
Qu     195689 E=     -398.7782798825 steps=  385 RMS= 0.84839E-03 Markov E=    -402.4781527     t=   797501.8
Qu     195690 E=     -402.4781346511 steps=  345 RMS= 0.79865E-03 Markov E=    -402.4781527     t=   797502.8
Qu     195691 E=     -398.7081212469 steps=  659 RMS= 0.79313E-03 Markov E=    -402.4781347     t=   797505.3
Qu     195692 E=     -398.7169072563 steps=  644 RMS= 0.78074E-03 Markov E=    -402.4781347     t=   797507.7
Qu     195693 E=     -382.3182980736 steps=  551 RMS= 0.89696E-03 Markov E=    -402.4781347     t=   797509.7
Qu     195694 E=     -398.7169122183 steps=  547 RMS= 0.86702E-03 Markov E=    -402.4781347     t=   797511.6
Qu     195695 E=     -384.3058603018 steps=  501 RMS= 0.91135E-03 Markov E=    -402.4781347     t=   797513.3
Qu     195696 E=     -389.8433124308 steps=  745 RMS= 0.78880E-03 Markov E=    -402.4781347     t=   797516.3
WARNING - Quench  195697  did not converge
Qu     195697 E=  1014857.9897808000 steps=10000 RMS= 0.83494     Markov E=    -402.4781347     t=   797570.7
Qu     195698 E=     -391.5996695566 steps=  852 RMS= 0.54927E-03 Markov E=    -402.4781347     t=   797574.3
Qu     195699 E=     -398.7168628997 steps=  471 RMS= 0.86148E-03 Markov E=    -402.4781347     t=   797575.8
Qu     195700 E=     -386.8130795192 steps=  711 RMS= 0.94908E-03 Markov E=    -402.4781347     t=   797578.7
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     195701 E=     -400.0165519686 steps=  561 RMS= 0.88469E-03 Markov E=    -402.4781347     t=   797580.8
Qu     195702 E=     -398.7346383898 steps=  653 RMS= 0.50977E-03 Markov E=    -402.4781347     t=   797583.3
Qu     195703 E=     -391.9700538953 steps=  693 RMS= 0.83570E-03 Markov E=    -402.4781347     t=   797586.1
Qu     195704 E=     -392.1694931563 steps=  686 RMS= 0.80916E-03 Markov E=    -402.4781347     t=   797588.8
Qu     195705 E=     1684.4274499332 steps= 1330 RMS= 0.45753E-03 Markov E=    -402.4781347     t=   797595.0
Qu     195706 E=     -398.7169133208 steps=  566 RMS= 0.98131E-03 Markov E=    -402.4781347     t=   797597.0
Qu     195707 E=     -399.2799398073 steps=  812 RMS= 0.87647E-03 Markov E=    -402.4781347     t=   797600.3
Qu     195708 E=     -398.7169297003 steps=  588 RMS= 0.71286E-03 Markov E=    -402.4781347     t=   797602.4
WARNING - Quench  195709  did not converge
Qu     195709 E=   418577.8714347638 steps=10000 RMS= 0.12249     Markov E=    -402.4781347     t=   797657.1
Qu     195710 E=     -398.7168663699 steps=  598 RMS= 0.90819E-03 Markov E=    -402.4781347     t=   797659.3
Qu     195711 E=     -402.9913968830 steps=  436 RMS= 0.97511E-03 Markov E=    -402.4781347     t=   797660.7
Qu     195712 E=     -402.9914478761 steps=  479 RMS= 0.74246E-03 Markov E=    -402.9913969     t=   797662.3
Qu     195713 E=     -395.7068871862 steps=  479 RMS= 0.97629E-03 Markov E=    -402.9914479     t=   797663.9
Qu     195714 E=     -403.0125638991 steps=  627 RMS= 0.87615E-03 Markov E=    -402.9914479     t=   797666.2
Qu     195715 E=     -383.4297197778 steps=  499 RMS= 0.85100E-03 Markov E=    -403.0125639     t=   797667.9
Qu     195716 E=     -384.7354978733 steps=  573 RMS= 0.69679E-03 Markov E=    -403.0125639     t=   797669.9
Qu     195717 E=     -402.9913855300 steps=  446 RMS= 0.98409E-03 Markov E=    -403.0125639     t=   797671.3
Qu     195718 E=     -379.5445072244 steps=  837 RMS= 0.95964E-03 Markov E=    -403.0125639     t=   797674.8
Qu     195719 E=     -402.9914299263 steps=  473 RMS= 0.94202E-03 Markov E=    -403.0125639     t=   797676.4
Qu     195720 E=     -402.9914375530 steps=  574 RMS= 0.80590E-03 Markov E=    -402.9914299     t=   797678.5
Qu     195721 E=     -402.9914245568 steps=  379 RMS= 0.89385E-03 Markov E=    -402.9914376     t=   797679.6
Qu     195722 E=     -402.9914484519 steps=  462 RMS= 0.97048E-03 Markov E=    -402.9914246     t=   797681.1
Qu     195723 E=     -402.9913492246 steps=  445 RMS= 0.87040E-03 Markov E=    -402.9914485     t=   797682.5
Qu     195724 E=     -392.6800112554 steps=  691 RMS= 0.86977E-03 Markov E=    -402.9913492     t=   797685.2
Qu     195725 E=     -397.2272625701 steps=  458 RMS= 0.95045E-03 Markov E=    -402.9913492     t=   797686.7
Qu     195726 E=     -389.6954924329 steps=  701 RMS= 0.90737E-03 Markov E=    -402.9913492     t=   797689.4
Qu     195727 E=     -397.2497935382 steps=  538 RMS= 0.91281E-03 Markov E=    -402.9913492     t=   797691.3
Qu     195728 E=     -402.9913816476 steps=  405 RMS= 0.96909E-03 Markov E=    -402.9913492     t=   797692.5
Qu     195729 E=     -397.2276265163 steps=  658 RMS= 0.86174E-03 Markov E=    -402.9913816     t=   797695.0
Qu     195730 E=     -402.9910454136 steps=  456 RMS= 0.92884E-03 Markov E=    -402.9913816     t=   797696.5
Qu     195731 E=     -402.9914495464 steps=  628 RMS= 0.95822E-03 Markov E=    -402.9910454     t=   797698.9
Qu     195732 E=     -400.6541224927 steps=  358 RMS= 0.86436E-03 Markov E=    -402.9914495     t=   797699.9
Qu     195733 E=     -397.2272783510 steps=  571 RMS= 0.77801E-03 Markov E=    -400.6541225     t=   797701.9
Qu     195734 E=     -397.2271404444 steps=  503 RMS= 0.63000E-03 Markov E=    -400.6541225     t=   797703.6
Qu     195735 E=     -397.2272775437 steps=  521 RMS= 0.87562E-03 Markov E=    -400.6541225     t=   797705.4
Qu     195736 E=     -397.2555860935 steps=  709 RMS= 0.87319E-03 Markov E=    -400.6541225     t=   797708.1
Qu     195737 E=     -402.9913565075 steps=  658 RMS= 0.97022E-03 Markov E=    -400.6541225     t=   797710.6
Qu     195738 E=     -397.2275730079 steps=  558 RMS= 0.84519E-03 Markov E=    -402.9913565     t=   797712.6
Qu     195739 E=     -397.2272663525 steps=  481 RMS= 0.79119E-03 Markov E=    -402.9913565     t=   797714.2
Qu     195740 E=     -398.5311251308 steps=  462 RMS= 0.88383E-03 Markov E=    -402.9913565     t=   797715.7
Qu     195741 E=     -393.0545576561 steps=  478 RMS= 0.88726E-03 Markov E=    -402.9913565     t=   797717.2
Qu     195742 E=     -402.9914193629 steps=  394 RMS= 0.99973E-03 Markov E=    -402.9913565     t=   797718.5
Qu     195743 E=     -388.4235066640 steps=  659 RMS= 0.75007E-03 Markov E=    -402.9914194     t=   797721.0
Qu     195744 E=     -402.9914283264 steps=  370 RMS= 0.80900E-03 Markov E=    -402.9914194     t=   797722.1
Qu     195745 E=     -397.2331087624 steps=  526 RMS= 0.85485E-03 Markov E=    -402.9914283     t=   797723.9
Qu     195746 E=     -402.9914258207 steps=  391 RMS= 0.97415E-03 Markov E=    -402.9914283     t=   797725.1
Qu     195747 E=     -400.6541536733 steps=  623 RMS= 0.66732E-03 Markov E=    -402.9914258     t=   797727.4
Qu     195748 E=     -402.9914290810 steps=  396 RMS= 0.71241E-03 Markov E=    -402.9914258     t=   797728.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195749  did not converge
Qu     195749 E=   407371.5793806723 steps= 6945 RMS= 0.13956E-01 Markov E=    -402.9914291     t=   797767.4
Qu     195750 E=     -397.2272704802 steps=  482 RMS= 0.97747E-03 Markov E=    -402.9914291     t=   797769.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     195751 E=     -401.2761739726 steps=  646 RMS= 0.69066E-03 Markov E=    -402.9914291     t=   797771.5
Qu     195752 E=     -392.1827010104 steps=  763 RMS= 0.86432E-03 Markov E=    -402.9914291     t=   797774.5
Qu     195753 E=     -388.9133395311 steps=  505 RMS= 0.91837E-03 Markov E=    -402.9914291     t=   797776.2
Qu     195754 E=     -391.2227260485 steps=  555 RMS= 0.93937E-03 Markov E=    -402.9914291     t=   797778.2
Qu     195755 E=     -400.0942510676 steps= 1056 RMS= 0.98300E-03 Markov E=    -402.9914291     t=   797782.9
Qu     195756 E=     -402.9914556411 steps=  381 RMS= 0.67084E-03 Markov E=    -402.9914291     t=   797784.0
Qu     195757 E=     -400.6541062121 steps=  354 RMS= 0.82011E-03 Markov E=    -402.9914556     t=   797785.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195758  did not converge
Qu     195758 E=  1250985.1658509160 steps= 5008 RMS= 0.33570E-01 Markov E=    -402.9914556     t=   797812.3
Qu     195759 E=     -397.2272137159 steps=  452 RMS= 0.99820E-03 Markov E=    -402.9914556     t=   797813.8
Qu     195760 E=     -397.3362050361 steps=  475 RMS= 0.87633E-03 Markov E=    -402.9914556     t=   797815.4
Qu     195761 E=     -393.0545465900 steps=  470 RMS= 0.77668E-03 Markov E=    -402.9914556     t=   797816.9
Qu     195762 E=     -402.9914424623 steps=  421 RMS= 0.92489E-03 Markov E=    -402.9914556     t=   797818.2
Qu     195763 E=     -397.2272813588 steps=  492 RMS= 0.91346E-03 Markov E=    -402.9914425     t=   797819.8
Qu     195764 E=     -402.9914263614 steps=  367 RMS= 0.76676E-03 Markov E=    -402.9914425     t=   797820.9
Qu     195765 E=     -402.9913811198 steps=  410 RMS= 0.93674E-03 Markov E=    -402.9914264     t=   797822.1
Qu     195766 E=     -398.1055050970 steps=  436 RMS= 0.90739E-03 Markov E=    -402.9913811     t=   797823.5
WARNING - Quench  195767  did not converge
Qu     195767 E= 13492410.3001614100 steps=10000 RMS=  61.917     Markov E=    -402.9913811     t=   797880.2
Qu     195768 E=     -402.9914450447 steps=  600 RMS= 0.90848E-03 Markov E=    -402.9913811     t=   797882.4
Qu     195769 E=     -400.6537511812 steps=  942 RMS= 0.83286E-03 Markov E=    -402.9914450     t=   797886.5
Qu     195770 E=     -402.9914396273 steps=  466 RMS= 0.89162E-03 Markov E=    -402.9914450     t=   797888.0
Qu     195771 E=     -395.1568945853 steps=  809 RMS= 0.82703E-03 Markov E=    -402.9914396     t=   797891.4
Qu     195772 E=     -397.2272743971 steps=  489 RMS= 0.94676E-03 Markov E=    -402.9914396     t=   797893.0
Qu     195773 E=     -394.1131010597 steps=  600 RMS= 0.92978E-03 Markov E=    -402.9914396     t=   797895.1
Qu     195774 E=     -397.2272625035 steps=  713 RMS= 0.75055E-03 Markov E=    -402.9914396     t=   797898.0
Qu     195775 E=     -395.9516386128 steps=  624 RMS= 0.92505E-03 Markov E=    -402.9914396     t=   797900.3
Qu     195776 E=     -389.8711329319 steps=  631 RMS= 0.70150E-03 Markov E=    -402.9914396     t=   797902.6
Qu     195777 E=     2093.5290206980 steps=  513 RMS= 0.94719E-03 Markov E=    -402.9914396     t=   797904.3
Qu     195778 E=     -397.2272793256 steps=  402 RMS= 0.86729E-03 Markov E=    -402.9914396     t=   797905.5
Qu     195779 E=     -402.9914501571 steps=  461 RMS= 0.98083E-03 Markov E=    -402.9914396     t=   797907.0
Qu     195780 E=     -397.2272497774 steps=  506 RMS= 0.98888E-03 Markov E=    -402.9914502     t=   797908.7
Qu     195781 E=     -402.9914362067 steps=  398 RMS= 0.94807E-03 Markov E=    -402.9914502     t=   797909.9
Qu     195782 E=     -402.9914502016 steps=  357 RMS= 0.74733E-03 Markov E=    -402.9914362     t=   797910.9
Qu     195783 E=     -402.9914375629 steps=  365 RMS= 0.84923E-03 Markov E=    -402.9914502     t=   797912.0
Qu     195784 E=     -402.9914415803 steps=  567 RMS= 0.90228E-03 Markov E=    -402.9914376     t=   797914.0
Qu     195785 E=     -402.9914376017 steps=  364 RMS= 0.91561E-03 Markov E=    -402.9914416     t=   797915.0
Qu     195786 E=     -382.2163646465 steps=  577 RMS= 0.97643E-03 Markov E=    -402.9914376     t=   797917.2
Qu     195787 E=     -402.9185678631 steps=  891 RMS= 0.89013E-03 Markov E=    -402.9914376     t=   797920.9
Qu     195788 E=     -403.3794208466 steps=  767 RMS= 0.56238E-03 Markov E=    -402.9185679     t=   797924.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195789  did not converge
Qu     195789 E=  1063712.1312924750 steps= 7769 RMS= 0.35630E-01 Markov E=    -403.3794208     t=   797967.2
Qu     195790 E=     -392.4402990926 steps=  584 RMS= 0.74605E-03 Markov E=    -403.3794208     t=   797969.3
Qu     195791 E=     -397.2272900338 steps=  630 RMS= 0.64149E-03 Markov E=    -403.3794208     t=   797971.6
Qu     195792 E=     -402.4781720344 steps=  388 RMS= 0.99479E-03 Markov E=    -403.3794208     t=   797972.7
Qu     195793 E=     -386.4677252392 steps=  545 RMS= 0.97222E-03 Markov E=    -402.4781720     t=   797974.4
Qu     195794 E=     -398.7169211418 steps=  672 RMS= 0.92938E-03 Markov E=    -402.4781720     t=   797976.7
Qu     195795 E=     -399.5998101791 steps=  431 RMS= 0.91464E-03 Markov E=    -402.4781720     t=   797977.9
Qu     195796 E=     -398.7169043488 steps=  489 RMS= 0.95487E-03 Markov E=    -402.4781720     t=   797979.3
Qu     195797 E=     -381.8682238324 steps=  586 RMS= 0.90253E-03 Markov E=    -402.4781720     t=   797981.2
Qu     195798 E=     -398.7169071368 steps=  499 RMS= 0.92070E-03 Markov E=    -402.4781720     t=   797982.7
Qu     195799 E=     -399.5810963524 steps=  400 RMS= 0.99348E-03 Markov E=    -402.4781720     t=   797983.8
Qu     195800 E=     -391.9866578550 steps=  727 RMS= 0.81113E-03 Markov E=    -402.4781720     t=   797986.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     195801 E=     -398.7168833803 steps=  470 RMS= 0.91829E-03 Markov E=    -402.4781720     t=   797987.6
Qu     195802 E=     -384.7006613610 steps=  581 RMS= 0.99746E-03 Markov E=    -402.4781720     t=   797989.4
Qu     195803 E=     -402.9914229468 steps=  411 RMS= 0.83636E-03 Markov E=    -402.4781720     t=   797990.5
Qu     195804 E=     -402.9914163545 steps=  407 RMS= 0.98029E-03 Markov E=    -402.9914229     t=   797991.7
Qu     195805 E=     -388.7283361221 steps=  632 RMS= 0.85472E-03 Markov E=    -402.9914164     t=   797993.8
Qu     195806 E=     -398.5311258268 steps=  454 RMS= 0.98858E-03 Markov E=    -402.9914164     t=   797995.1
Qu     195807 E=     -402.9914590465 steps=  756 RMS= 0.91881E-03 Markov E=    -402.9914164     t=   797997.7
Qu     195808 E=     -398.5726956750 steps=  867 RMS= 0.91961E-03 Markov E=    -402.9914590     t=   798000.9
Qu     195809 E=     -388.0524888802 steps=  589 RMS= 0.99999E-03 Markov E=    -402.9914590     t=   798002.8
Qu     195810 E=     -402.4781440832 steps=  390 RMS= 0.87681E-03 Markov E=    -402.9914590     t=   798003.9
Qu     195811 E=     -388.3216100722 steps=  809 RMS= 0.68103E-03 Markov E=    -402.4781441     t=   798006.7
Qu     195812 E=     -402.4781707970 steps=  473 RMS= 0.95327E-03 Markov E=    -402.4781441     t=   798008.1
Qu     195813 E=     -398.7188570793 steps=  607 RMS= 0.96637E-03 Markov E=    -402.4781708     t=   798010.1
Qu     195814 E=     -398.9818134254 steps=  872 RMS= 0.97843E-03 Markov E=    -402.4781708     t=   798013.1
Qu     195815 E=     -394.3603294692 steps=  448 RMS= 0.92011E-03 Markov E=    -402.4781708     t=   798014.4
Qu     195816 E=     -398.7168457436 steps=  584 RMS= 0.98739E-03 Markov E=    -402.4781708     t=   798016.2
Qu     195817 E=     -398.7168013214 steps=  490 RMS= 0.92176E-03 Markov E=    -402.4781708     t=   798017.6
Qu     195818 E=     -402.9913893276 steps=  364 RMS= 0.87301E-03 Markov E=    -402.4781708     t=   798018.6
Qu     195819 E=     -402.9914569104 steps=  515 RMS= 0.80095E-03 Markov E=    -402.9913893     t=   798020.2
Qu     195820 E=     -394.1978036749 steps= 1192 RMS= 0.96408E-03 Markov E=    -402.9914569     t=   798024.8
Qu     195821 E=     -403.0851636443 steps=  884 RMS= 0.67412E-03 Markov E=    -402.9914569     t=   798027.9
Qu     195822 E=     -402.9914322363 steps=  323 RMS= 0.85602E-03 Markov E=    -403.0851636     t=   798028.7
Qu     195823 E=     1190.4508660337 steps=  588 RMS= 0.91473E-03 Markov E=    -402.9914322     t=   798030.6
Qu     195824 E=     -402.9914510007 steps=  461 RMS= 0.90849E-03 Markov E=    -402.9914322     t=   798032.0
Qu     195825 E=     -386.0806548619 steps=  511 RMS= 0.94786E-03 Markov E=    -402.9914510     t=   798033.5
Qu     195826 E=     -402.9914265162 steps=  458 RMS= 0.94410E-03 Markov E=    -402.9914510     t=   798034.9
Qu     195827 E=     -402.9914350186 steps=  376 RMS= 0.89853E-03 Markov E=    -402.9914265     t=   798035.9
Qu     195828 E=     -402.9914386008 steps=  389 RMS= 0.88561E-03 Markov E=    -402.9914350     t=   798036.9
Qu     195829 E=     -396.3266303245 steps=  784 RMS= 0.98934E-03 Markov E=    -402.9914386     t=   798039.7
Qu     195830 E=     -390.1873884165 steps=  628 RMS= 0.96979E-03 Markov E=    -402.9914386     t=   798041.7
Qu     195831 E=     -390.5141908409 steps=  626 RMS= 0.93486E-03 Markov E=    -402.9914386     t=   798043.7
Qu     195832 E=     -397.2272404389 steps=  647 RMS= 0.81702E-03 Markov E=    -402.9914386     t=   798045.9
Qu     195833 E=     -393.2996646896 steps=  740 RMS= 0.96820E-03 Markov E=    -402.9914386     t=   798048.5
Qu     195834 E=     -402.9914318602 steps=  416 RMS= 0.94524E-03 Markov E=    -402.9914386     t=   798049.7
Qu     195835 E=     -397.3361917508 steps=  624 RMS= 0.91592E-03 Markov E=    -402.9914319     t=   798051.7
Qu     195836 E=     -398.9570732345 steps=  727 RMS= 0.99765E-03 Markov E=    -397.3361918     t=   798054.3
Qu     195837 E=     -395.2643756780 steps=  553 RMS= 0.81380E-03 Markov E=    -398.9570732     t=   798056.0
Qu     195838 E=     -388.7329790392 steps=  506 RMS= 0.98109E-03 Markov E=    -398.9570732     t=   798057.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195839  did not converge
Qu     195839 E=   407373.4596974879 steps= 5175 RMS= 0.49829E-02 Markov E=    -398.9570732     t=   798081.8
Qu     195840 E=     -398.7168951216 steps=  757 RMS= 0.73138E-03 Markov E=    -398.9570732     t=   798084.9
Qu     195841 E=     -398.7168972839 steps=  446 RMS= 0.89024E-03 Markov E=    -398.7168951     t=   798086.3
Qu     195842 E=     -398.7169276775 steps=  533 RMS= 0.99326E-03 Markov E=    -398.7168973     t=   798088.2
Qu     195843 E=     -398.8397951665 steps=  573 RMS= 0.97802E-03 Markov E=    -398.7169277     t=   798090.2
Qu     195844 E=     -398.7169069194 steps=  467 RMS= 0.83483E-03 Markov E=    -398.8397952     t=   798091.7
Qu     195845 E=     -392.6207880728 steps=  644 RMS= 0.92892E-03 Markov E=    -398.7169069     t=   798094.1
Qu     195846 E=     -383.4262992405 steps=  483 RMS= 0.97763E-03 Markov E=    -392.6207881     t=   798095.7
Qu     195847 E=     -396.1962938343 steps=  958 RMS= 0.93720E-03 Markov E=    -392.6207881     t=   798099.8
Qu     195848 E=     -395.7765658188 steps=  883 RMS= 0.98434E-03 Markov E=    -396.1962938     t=   798103.4
Qu     195849 E=     -395.8722943591 steps=  483 RMS= 0.94832E-03 Markov E=    -396.1962938     t=   798105.1
Qu     195850 E=     -395.8722566840 steps=  399 RMS= 0.99091E-03 Markov E=    -395.8722944     t=   798106.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     195851 E=     -394.3014859034 steps=  718 RMS= 0.97625E-03 Markov E=    -395.8722567     t=   798109.1
Qu     195852 E=     -395.8723030638 steps=  492 RMS= 0.95566E-03 Markov E=    -395.8722567     t=   798110.8
Qu     195853 E=     -376.8619905354 steps=  924 RMS= 0.91066E-03 Markov E=    -395.8723031     t=   798114.7
Qu     195854 E=     -395.8723049817 steps=  552 RMS= 0.92098E-03 Markov E=    -395.8723031     t=   798116.8
Qu     195855 E=     -382.4886670498 steps=  783 RMS= 0.95388E-03 Markov E=    -395.8723050     t=   798120.1
WARNING - Quench  195856  did not converge
Qu     195856 E=  1046289.9208000760 steps=10000 RMS= 0.70343     Markov E=    -395.8723050     t=   798174.4
Qu     195857 E=     -377.9149538149 steps= 1185 RMS= 0.98586E-03 Markov E=    -395.8723050     t=   798179.6
Qu     195858 E=     -395.8722995508 steps=  432 RMS= 0.81540E-03 Markov E=    -395.8723050     t=   798180.9
Qu     195859 E=     -395.8723072189 steps=  475 RMS= 0.82112E-03 Markov E=    -395.8722996     t=   798182.5
Qu     195860 E=     -394.3027763085 steps=  552 RMS= 0.97372E-03 Markov E=    -395.8723072     t=   798184.5
Qu     195861 E=     3291.1156458439 steps= 1260 RMS= 0.99048E-03 Markov E=    -395.8723072     t=   798190.2
Qu     195862 E=     -395.7939699968 steps=  621 RMS= 0.61193E-03 Markov E=    -395.8723072     t=   798192.6
Qu     195863 E=     -385.6208610194 steps=  656 RMS= 0.96545E-03 Markov E=    -395.7939700     t=   798195.0
Qu     195864 E=     -396.3446780880 steps=  460 RMS= 0.90094E-03 Markov E=    -395.7939700     t=   798196.5
Qu     195865 E=     -396.1610862882 steps=  539 RMS= 0.57168E-03 Markov E=    -396.3446781     t=   798198.4
Qu     195866 E=     -396.2279128913 steps=  525 RMS= 0.99778E-03 Markov E=    -396.1610863     t=   798200.2
Qu     195867 E=     -399.7030412727 steps=  682 RMS= 0.74908E-03 Markov E=    -396.2279129     t=   798202.9
Qu     195868 E=     -399.7030448372 steps=  582 RMS= 0.90731E-03 Markov E=    -399.7030413     t=   798205.1
Qu     195869 E=     -385.6464951435 steps=  614 RMS= 0.97749E-03 Markov E=    -399.7030448     t=   798207.3
Qu     195870 E=     -399.7030410222 steps=  588 RMS= 0.99723E-03 Markov E=    -399.7030448     t=   798209.6
Qu     195871 E=     -378.0545764402 steps=  633 RMS= 0.96891E-03 Markov E=    -399.7030410     t=   798212.0
Qu     195872 E=     -399.7030076861 steps=  481 RMS= 0.98645E-03 Markov E=    -399.7030410     t=   798213.7
Qu     195873 E=     -384.7542561453 steps=  787 RMS= 0.98196E-03 Markov E=    -399.7030077     t=   798216.7
Qu     195874 E=     -399.7029953243 steps=  379 RMS= 0.91596E-03 Markov E=    -399.7030077     t=   798217.8
Qu     195875 E=     -397.2136684975 steps=  458 RMS= 0.83948E-03 Markov E=    -399.7029953     t=   798219.3
Qu     195876 E=     -392.6903885623 steps=  899 RMS= 0.88542E-03 Markov E=    -399.7029953     t=   798223.2
Qu     195877 E=     -377.9012671953 steps=  812 RMS= 0.89410E-03 Markov E=    -399.7029953     t=   798226.5
Qu     195878 E=     -391.4354487826 steps=  635 RMS= 0.79000E-03 Markov E=    -399.7029953     t=   798229.0
Qu     195879 E=     -391.4326288056 steps=  669 RMS= 0.91132E-03 Markov E=    -399.7029953     t=   798231.6
Qu     195880 E=     -399.7028326004 steps=  404 RMS= 0.96379E-03 Markov E=    -399.7029953     t=   798232.9
Qu     195881 E=     -396.1103667953 steps=  696 RMS= 0.81254E-03 Markov E=    -399.7028326     t=   798235.7
Qu     195882 E=     2091.9008160608 steps=  749 RMS= 0.65093E-03 Markov E=    -399.7028326     t=   798238.7
Qu     195883 E=     -396.1578967493 steps=  790 RMS= 0.97371E-03 Markov E=    -399.7028326     t=   798242.0
Qu     195884 E=     -389.6999383973 steps=  430 RMS= 0.85005E-03 Markov E=    -399.7028326     t=   798243.4
Qu     195885 E=     -392.4553983669 steps=  763 RMS= 0.74635E-03 Markov E=    -399.7028326     t=   798246.5
Qu     195886 E=     -391.5395388198 steps=  810 RMS= 0.94742E-03 Markov E=    -399.7028326     t=   798249.8
Qu     195887 E=     -396.1103622911 steps=  572 RMS= 0.90081E-03 Markov E=    -399.7028326     t=   798251.9
Qu     195888 E=     -397.1425227523 steps=  543 RMS= 0.81855E-03 Markov E=    -399.7028326     t=   798253.9
Qu     195889 E=     -399.7030368395 steps=  425 RMS= 0.99180E-03 Markov E=    -399.7028326     t=   798255.2
Qu     195890 E=     -387.7451133851 steps=  505 RMS= 0.94212E-03 Markov E=    -399.7030368     t=   798257.0
Qu     195891 E=     -399.7030213492 steps=  405 RMS= 0.79150E-03 Markov E=    -399.7030368     t=   798258.2
Qu     195892 E=     -389.5934286744 steps=  810 RMS= 0.85214E-03 Markov E=    -399.7030213     t=   798261.6
Qu     195893 E=     -392.3343489437 steps=  844 RMS= 0.49245E-03 Markov E=    -399.7030213     t=   798265.2
Qu     195894 E=     -385.4238266757 steps= 1175 RMS= 0.99092E-03 Markov E=    -399.7030213     t=   798270.5
Qu     195895 E=     -396.2630250072 steps=  782 RMS= 0.89625E-03 Markov E=    -399.7030213     t=   798273.6
Qu     195896 E=     -386.3636547435 steps=  506 RMS= 0.98663E-03 Markov E=    -399.7030213     t=   798275.4
Qu     195897 E=     -399.7030155916 steps=  503 RMS= 0.95966E-03 Markov E=    -399.7030213     t=   798277.1
Qu     195898 E=     -381.0114072474 steps=  644 RMS= 0.87002E-03 Markov E=    -399.7030156     t=   798279.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195899  did not converge
Qu     195899 E=     -376.4182735234 steps=  998 RMS= 0.60323E-02 Markov E=    -399.7030156     t=   798284.0
Qu     195900 E=     -397.1425300061 steps=  569 RMS= 0.71132E-03 Markov E=    -399.7030156     t=   798286.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     195901 E=     -399.7754448842 steps=  778 RMS= 0.75691E-03 Markov E=    -399.7030156     t=   798289.4
Qu     195902 E=     -396.2821632360 steps=  678 RMS= 0.92455E-03 Markov E=    -399.7754449     t=   798292.0
Qu     195903 E=     -399.7754491523 steps=  466 RMS= 0.69905E-03 Markov E=    -399.7754449     t=   798293.6
Qu     195904 E=     -395.9794690508 steps=  634 RMS= 0.65228E-03 Markov E=    -399.7754492     t=   798296.0
Qu     195905 E=     -399.7754457656 steps=  655 RMS= 0.75844E-03 Markov E=    -399.7754492     t=   798298.5
Qu     195906 E=     -372.9330099411 steps=  692 RMS= 0.94897E-03 Markov E=    -399.7754458     t=   798301.3
Qu     195907 E=     -386.8596395021 steps=  620 RMS= 0.91005E-03 Markov E=    -399.7754458     t=   798303.7
Qu     195908 E=     -391.1386770486 steps=  758 RMS= 0.96577E-03 Markov E=    -399.7754458     t=   798306.8
Qu     195909 E=     -399.7757289062 steps=  578 RMS= 0.97784E-03 Markov E=    -399.7754458     t=   798309.0
Qu     195910 E=     -384.9423644646 steps=  665 RMS= 0.80914E-03 Markov E=    -399.7757289     t=   798311.6
Qu     195911 E=     -399.7754442808 steps=  539 RMS= 0.97912E-03 Markov E=    -399.7757289     t=   798313.5
Qu     195912 E=     -387.8165367149 steps=  980 RMS= 0.90452E-03 Markov E=    -399.7754443     t=   798317.7
Qu     195913 E=     -394.6858947135 steps=  607 RMS= 0.87414E-03 Markov E=    -399.7754443     t=   798320.0
Qu     195914 E=     -398.3689585709 steps=  708 RMS= 0.96763E-03 Markov E=    -399.7754443     t=   798322.9
Qu     195915 E=     -375.4808010759 steps=  882 RMS= 0.86433E-03 Markov E=    -399.7754443     t=   798326.7
Qu     195916 E=     -387.8838022911 steps=  868 RMS= 0.90327E-03 Markov E=    -399.7754443     t=   798330.4
WARNING - Quench  195917  did not converge
Qu     195917 E=  1010553.2611059040 steps=10000 RMS= 0.35963     Markov E=    -399.7754443     t=   798384.9
Qu     195918 E=     -399.7753653152 steps=  453 RMS= 0.98939E-03 Markov E=    -399.7754443     t=   798386.4
Qu     195919 E=     -399.7754421591 steps=  676 RMS= 0.71503E-03 Markov E=    -399.7753653     t=   798389.1
Qu     195920 E=     -388.4801815477 steps=  641 RMS= 0.79413E-03 Markov E=    -399.7754422     t=   798391.6
Qu     195921 E=     -392.4060015537 steps=  547 RMS= 0.82069E-03 Markov E=    -399.7754422     t=   798393.6
Qu     195922 E=     -399.7754503504 steps=  446 RMS= 0.91261E-03 Markov E=    -399.7754422     t=   798395.1
Qu     195923 E=     -399.7755172998 steps=  529 RMS= 0.96261E-03 Markov E=    -399.7754504     t=   798396.9
Qu     195924 E=     -399.7754599716 steps=  500 RMS= 0.93369E-03 Markov E=    -399.7755173     t=   798398.7
Qu     195925 E=     -399.7754128216 steps=  418 RMS= 0.97865E-03 Markov E=    -399.7754600     t=   798400.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195926  did not converge
Qu     195926 E=   558715.3898324148 steps= 5585 RMS= 0.16576E-01 Markov E=    -399.7754128     t=   798430.4
Qu     195927 E=     -389.6885619465 steps=  435 RMS= 0.92265E-03 Markov E=    -399.7754128     t=   798431.7
Qu     195928 E=     -399.7753729220 steps=  373 RMS= 0.95975E-03 Markov E=    -399.7754128     t=   798432.8
Qu     195929 E=     -388.7691428524 steps=  896 RMS= 0.77419E-03 Markov E=    -399.7753729     t=   798436.5
Qu     195930 E=     -399.7754500321 steps=  562 RMS= 0.78902E-03 Markov E=    -399.7753729     t=   798438.7
Qu     195931 E=     -396.2822209620 steps=  544 RMS= 0.93638E-03 Markov E=    -399.7754500     t=   798440.5
Qu     195932 E=     -386.7833483188 steps=  858 RMS= 0.65399E-03 Markov E=    -399.7754500     t=   798444.1
Qu     195933 E=     -399.7754377314 steps=  475 RMS= 0.78109E-03 Markov E=    -399.7754500     t=   798445.7
Qu     195934 E=     -379.5009375082 steps=  701 RMS= 0.88182E-03 Markov E=    -399.7754377     t=   798448.5
Qu     195935 E=     -383.5988870588 steps=  979 RMS= 0.90399E-03 Markov E=    -399.7754377     t=   798452.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195936  did not converge
Qu     195936 E=     -393.4531390488 steps=  981 RMS= 0.36252E-01 Markov E=    -399.7754377     t=   798456.9
Qu     195937 E=     -396.0635174204 steps=  732 RMS= 0.99587E-03 Markov E=    -399.7754377     t=   798459.8
Qu     195938 E=     -399.7754325627 steps=  416 RMS= 0.87024E-03 Markov E=    -399.7754377     t=   798461.1
Qu     195939 E=     -371.9118674813 steps=  739 RMS= 0.91270E-03 Markov E=    -399.7754326     t=   798464.1
Qu     195940 E=     -393.0847734522 steps=  692 RMS= 0.90219E-03 Markov E=    -399.7754326     t=   798466.8
Qu     195941 E=     -392.5858525477 steps=  649 RMS= 0.99930E-03 Markov E=    -399.7754326     t=   798469.3
Qu     195942 E=     -399.7754440357 steps=  420 RMS= 0.74014E-03 Markov E=    -399.7754326     t=   798470.6
Qu     195943 E=     -395.5859747101 steps=  700 RMS= 0.80136E-03 Markov E=    -399.7754440     t=   798473.4
Qu     195944 E=     -393.8143996645 steps=  627 RMS= 0.60475E-03 Markov E=    -399.7754440     t=   798475.8
Qu     195945 E=     -399.7754401738 steps=  684 RMS= 0.94318E-03 Markov E=    -399.7754440     t=   798478.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195946  did not converge
Qu     195946 E=     -385.7111707691 steps=  979 RMS= 0.41408E-01 Markov E=    -399.7754402     t=   798483.1
Qu     195947 E=     -399.7755166579 steps=  512 RMS= 0.77660E-03 Markov E=    -399.7754402     t=   798484.9
Qu     195948 E=     -380.6131523729 steps=  581 RMS= 0.81397E-03 Markov E=    -399.7755167     t=   798487.0
Qu     195949 E=     -399.7754368525 steps=  483 RMS= 0.90145E-03 Markov E=    -399.7755167     t=   798488.7
Qu     195950 E=     -380.7693266693 steps=  792 RMS= 0.96223E-03 Markov E=    -399.7754369     t=   798491.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     195951 E=     -383.8232722231 steps=  800 RMS= 0.55224E-03 Markov E=    -399.7754369     t=   798494.8
Qu     195952 E=     -383.3990737816 steps=  609 RMS= 0.80126E-03 Markov E=    -399.7754369     t=   798497.0
Qu     195953 E=     -399.7754389742 steps=  550 RMS= 0.91173E-03 Markov E=    -399.7754369     t=   798499.0
Qu     195954 E=     -393.8856922430 steps= 1379 RMS= 0.90347E-03 Markov E=    -399.7754390     t=   798505.4
Qu     195955 E=     -372.9843032329 steps=  782 RMS= 0.66078E-03 Markov E=    -399.7754390     t=   798508.5
Qu     195956 E=     -396.9214808349 steps=  500 RMS= 0.72495E-03 Markov E=    -399.7754390     t=   798510.3
Qu     195957 E=     -386.8091262199 steps=  989 RMS= 0.90133E-03 Markov E=    -396.9214808     t=   798514.6
Qu     195958 E=     -398.6818744324 steps=  648 RMS= 0.69452E-03 Markov E=    -396.9214808     t=   798517.1
Qu     195959 E=     -391.8498544851 steps=  498 RMS= 0.99598E-03 Markov E=    -398.6818744     t=   798518.8
Qu     195960 E=     -374.0343637148 steps=  919 RMS= 0.83793E-03 Markov E=    -398.6818744     t=   798522.6
Qu     195961 E=     -384.6889778234 steps=  920 RMS= 0.87279E-03 Markov E=    -398.6818744     t=   798526.5
Qu     195962 E=     -369.8389055784 steps=  724 RMS= 0.77017E-03 Markov E=    -398.6818744     t=   798529.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195963  did not converge
Qu     195963 E=   146701.3036552086 steps= 3916 RMS= 0.20101E-02 Markov E=    -398.6818744     t=   798550.1
Qu     195964 E=     -392.8097013697 steps=  714 RMS= 0.77935E-03 Markov E=    -398.6818744     t=   798553.0
Qu     195965 E=     -394.4321553173 steps=  450 RMS= 0.81322E-03 Markov E=    -398.6818744     t=   798554.4
Qu     195966 E=     -390.3303727527 steps=  701 RMS= 0.99755E-03 Markov E=    -398.6818744     t=   798557.2
Qu     195967 E=     -394.9182546904 steps=  781 RMS= 0.84440E-03 Markov E=    -398.6818744     t=   798560.4
Qu     195968 E=     -393.2587411038 steps=  517 RMS= 0.88582E-03 Markov E=    -398.6818744     t=   798562.2
Qu     195969 E=     3287.1530379319 steps=  759 RMS= 0.87642E-03 Markov E=    -393.2587411     t=   798565.3
Qu     195970 E=     -379.2483734422 steps=  679 RMS= 0.98520E-03 Markov E=    -393.2587411     t=   798567.9
Qu     195971 E=     -390.9565255554 steps=  635 RMS= 0.91377E-03 Markov E=    -393.2587411     t=   798570.4
Qu     195972 E=     -388.4824198819 steps=  683 RMS= 0.89953E-03 Markov E=    -393.2587411     t=   798573.0
WARNING - Quench  195973  did not converge
Qu     195973 E=   600069.0917928776 steps=10000 RMS= 0.35401     Markov E=    -393.2587411     t=   798628.4
Qu     195974 E=     -388.9930301281 steps=  660 RMS= 0.69201E-03 Markov E=    -393.2587411     t=   798631.0
Qu     195975 E=     -390.9218902204 steps=  667 RMS= 0.95627E-03 Markov E=    -393.2587411     t=   798633.5
Qu     195976 E=     -396.6915978408 steps=  633 RMS= 0.96642E-03 Markov E=    -393.2587411     t=   798636.0
Qu     195977 E=     -394.7780714705 steps=  549 RMS= 0.89895E-03 Markov E=    -396.6915978     t=   798638.0
Qu     195978 E=     -382.2391896967 steps=  762 RMS= 0.94091E-03 Markov E=    -396.6915978     t=   798641.0
Qu     195979 E=     -390.6410718759 steps=  465 RMS= 0.88566E-03 Markov E=    -396.6915978     t=   798642.5
Qu     195980 E=     -385.9762279286 steps= 1143 RMS= 0.87802E-03 Markov E=    -396.6915978     t=   798647.7
Qu     195981 E=     -389.4433937619 steps=  699 RMS= 0.91492E-03 Markov E=    -396.6915978     t=   798650.5
Qu     195982 E=     -384.6712779841 steps=  728 RMS= 0.77122E-03 Markov E=    -396.6915978     t=   798653.2
Qu     195983 E=     -395.5946416723 steps=  406 RMS= 0.93875E-03 Markov E=    -396.6915978     t=   798654.5
Qu     195984 E=     -389.8496656552 steps=  714 RMS= 0.95616E-03 Markov E=    -395.5946417     t=   798657.4
Qu     195985 E=     -390.4859480766 steps=  857 RMS= 0.93481E-03 Markov E=    -395.5946417     t=   798661.1
Qu     195986 E=     -389.4852039627 steps=  437 RMS= 0.63299E-03 Markov E=    -395.5946417     t=   798662.5
Qu     195987 E=     -396.0565460163 steps=  698 RMS= 0.99823E-03 Markov E=    -395.5946417     t=   798665.2
Qu     195988 E=     -386.5566475920 steps=  697 RMS= 0.97821E-03 Markov E=    -396.0565460     t=   798667.8
Qu     195989 E=     -396.0569535189 steps=  382 RMS= 0.97345E-03 Markov E=    -396.0565460     t=   798669.0
Qu     195990 E=     -390.0083036210 steps=  593 RMS= 0.64247E-03 Markov E=    -396.0569535     t=   798671.1
Qu     195991 E=     -395.4025853616 steps=  837 RMS= 0.85781E-03 Markov E=    -396.0569535     t=   798674.6
Qu     195992 E=     -395.4025457603 steps=  460 RMS= 0.95592E-03 Markov E=    -395.4025854     t=   798676.0
Qu     195993 E=     -387.2998702967 steps=  849 RMS= 0.68275E-03 Markov E=    -395.4025458     t=   798679.5
Qu     195994 E=     -392.3824602269 steps=  510 RMS= 0.79288E-03 Markov E=    -395.4025458     t=   798681.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195995  did not converge
Qu     195995 E=     -373.6924863638 steps=  998 RMS= 0.29050E-02 Markov E=    -395.4025458     t=   798685.3
Qu     195996 E=     -393.1185544613 steps=  507 RMS= 0.92533E-03 Markov E=    -395.4025458     t=   798687.0
Qu     195997 E=     -395.4636976532 steps=  925 RMS= 0.83501E-03 Markov E=    -395.4025458     t=   798690.9
Qu     195998 E=     -393.9193372619 steps=  683 RMS= 0.93890E-03 Markov E=    -395.4636977     t=   798693.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  195999  did not converge
Qu     195999 E=     -392.7786001545 steps=  986 RMS= 0.37759     Markov E=    -395.4636977     t=   798698.0
Qu     196000 E=     -396.1650989228 steps=  806 RMS= 0.76150E-03 Markov E=    -395.4636977     t=   798701.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     196001 E=     -396.1642435578 steps=  520 RMS= 0.92099E-03 Markov E=    -396.1650989     t=   798703.2
Qu     196002 E=     -396.1642446745 steps=  603 RMS= 0.98218E-03 Markov E=    -396.1642436     t=   798705.4
Qu     196003 E=     -396.1642268401 steps=  515 RMS= 0.77685E-03 Markov E=    -396.1642447     t=   798707.1
Qu     196004 E=     -398.5582866507 steps=  866 RMS= 0.74642E-03 Markov E=    -396.1642268     t=   798710.7
Qu     196005 E=     -398.5409438575 steps=  484 RMS= 0.96771E-03 Markov E=    -398.5582867     t=   798712.2
Qu     196006 E=     -398.3622540172 steps=  840 RMS= 0.91882E-03 Markov E=    -398.5409439     t=   798715.7
Qu     196007 E=     -393.3241281014 steps=  718 RMS= 0.98995E-03 Markov E=    -398.5409439     t=   798718.4
Qu     196008 E=     -395.5029105100 steps=  818 RMS= 0.51556E-03 Markov E=    -398.5409439     t=   798721.8
Qu     196009 E=     -393.1278727274 steps=  692 RMS= 0.76414E-03 Markov E=    -395.5029105     t=   798724.4
Qu     196010 E=     -395.4550642084 steps=  793 RMS= 0.79392E-03 Markov E=    -395.5029105     t=   798727.6
Qu     196011 E=     -399.9863582677 steps=  719 RMS= 0.81612E-03 Markov E=    -395.4550642     t=   798730.3
Qu     196012 E=     -396.4803134657 steps=  678 RMS= 0.95890E-03 Markov E=    -399.9863583     t=   798732.9
Qu     196013 E=     -395.4907243618 steps=  723 RMS= 0.84631E-03 Markov E=    -399.9863583     t=   798735.7
WARNING - Quench  196014  did not converge
Qu     196014 E=   971339.6268435892 steps=10000 RMS=  1.5466     Markov E=    -399.9863583     t=   798789.3
Qu     196015 E=     2983.6574879498 steps=  793 RMS= 0.89618E-03 Markov E=    -399.9863583     t=   798792.5
Qu     196016 E=     -400.1299634370 steps=  635 RMS= 0.67803E-03 Markov E=    -399.9863583     t=   798794.9
Qu     196017 E=     -400.1299416616 steps=  499 RMS= 0.87836E-03 Markov E=    -400.1299634     t=   798796.5
Qu     196018 E=     -392.6013995974 steps=  486 RMS= 0.80254E-03 Markov E=    -400.1299417     t=   798798.0
Qu     196019 E=     -400.1299155598 steps=  448 RMS= 0.99399E-03 Markov E=    -400.1299417     t=   798799.4
Qu     196020 E=     -393.6342044400 steps=  737 RMS= 0.65999E-03 Markov E=    -400.1299156     t=   798802.3
Qu     196021 E=     -394.0202786699 steps=  827 RMS= 0.98758E-03 Markov E=    -400.1299156     t=   798805.8
Qu     196022 E=     -398.4002086384 steps=  709 RMS= 0.80530E-03 Markov E=    -400.1299156     t=   798808.6
Qu     196023 E=     -400.1299343887 steps=  466 RMS= 0.78142E-03 Markov E=    -400.1299156     t=   798810.1
Qu     196024 E=     -386.5717197246 steps=  720 RMS= 0.88619E-03 Markov E=    -400.1299344     t=   798813.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196025  did not converge
Qu     196025 E=  1049626.4479914390 steps=  177 RMS=  39193.     Markov E=    -400.1299344     t=   798814.1
Qu     196026 E=     -400.1299015391 steps=  571 RMS= 0.91212E-03 Markov E=    -400.1299344     t=   798816.1
Qu     196027 E=     -388.9703965494 steps=  502 RMS= 0.99258E-03 Markov E=    -400.1299015     t=   798817.8
Qu     196028 E=     -400.1297477273 steps=  443 RMS= 0.98124E-03 Markov E=    -400.1299015     t=   798819.1
Qu     196029 E=     -395.8069807976 steps=  697 RMS= 0.82936E-03 Markov E=    -400.1297477     t=   798821.8
Qu     196030 E=     -400.1299451010 steps=  690 RMS= 0.93856E-03 Markov E=    -400.1297477     t=   798824.4
Qu     196031 E=     -391.6444972380 steps= 1238 RMS= 0.70470E-03 Markov E=    -400.1299451     t=   798829.8
Qu     196032 E=     -396.3541135417 steps=  708 RMS= 0.88423E-03 Markov E=    -400.1299451     t=   798832.6
Qu     196033 E=     -400.1436188515 steps=  646 RMS= 0.95879E-03 Markov E=    -396.3541135     t=   798835.0
Qu     196034 E=     -392.5282028498 steps=  849 RMS= 0.65578E-03 Markov E=    -400.1436189     t=   798838.5
Qu     196035 E=     -397.9790678528 steps=  937 RMS= 0.85350E-03 Markov E=    -400.1436189     t=   798842.3
Qu     196036 E=     -400.1299478517 steps=  541 RMS= 0.89265E-03 Markov E=    -400.1436189     t=   798844.2
Qu     196037 E=     -400.1309694267 steps=  732 RMS= 0.76948E-03 Markov E=    -400.1299479     t=   798847.0
Qu     196038 E=     -384.2564350959 steps=  794 RMS= 0.72838E-03 Markov E=    -400.1309694     t=   798850.1
Qu     196039 E=     -400.1307070682 steps=  624 RMS= 0.81285E-03 Markov E=    -400.1309694     t=   798852.4
Qu     196040 E=     -384.8655360689 steps=  891 RMS= 0.98474E-03 Markov E=    -400.1307071     t=   798856.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196041  did not converge
Qu     196041 E=   912834.6907698601 steps= 7445 RMS= 0.55367E-02 Markov E=    -400.1307071     t=   798896.6
Qu     196042 E=     -396.1979560427 steps=  616 RMS= 0.88574E-03 Markov E=    -400.1307071     t=   798898.9
Qu     196043 E=     -400.1299308812 steps=  479 RMS= 0.83468E-03 Markov E=    -400.1307071     t=   798900.4
Qu     196044 E=     -400.1299440551 steps=  563 RMS= 0.90301E-03 Markov E=    -400.1299309     t=   798902.3
Qu     196045 E=     -393.1033707043 steps=  958 RMS= 0.57686E-03 Markov E=    -400.1299441     t=   798906.1
Qu     196046 E=     -395.7965009498 steps=  461 RMS= 0.94813E-03 Markov E=    -393.1033707     t=   798907.5
Qu     196047 E=     -400.1299453780 steps=  491 RMS= 0.78991E-03 Markov E=    -395.7965009     t=   798909.1
Qu     196048 E=     -390.1704509520 steps=  700 RMS= 0.86325E-03 Markov E=    -400.1299454     t=   798911.7
Qu     196049 E=     -396.3535399028 steps=  740 RMS= 0.87515E-03 Markov E=    -400.1299454     t=   798914.7
Qu     196050 E=     -398.6128807796 steps=  968 RMS= 0.89014E-03 Markov E=    -400.1299454     t=   798918.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     196051 E=     -400.1043697762 steps=  773 RMS= 0.74524E-03 Markov E=    -398.6128808     t=   798921.7
Qu     196052 E=     -389.9880349950 steps=  832 RMS= 0.67960E-03 Markov E=    -400.1043698     t=   798924.9
Qu     196053 E=     -400.1298860612 steps=  780 RMS= 0.76552E-03 Markov E=    -400.1043698     t=   798928.0
Qu     196054 E=     -400.1299487787 steps=  484 RMS= 0.66789E-03 Markov E=    -400.1298861     t=   798929.5
Qu     196055 E=     -400.1299439281 steps=  484 RMS= 0.97469E-03 Markov E=    -400.1299488     t=   798931.0
Qu     196056 E=     -389.4188976708 steps=  742 RMS= 0.85105E-03 Markov E=    -400.1299439     t=   798934.0
Qu     196057 E=     -387.9649302230 steps=  581 RMS= 0.76142E-03 Markov E=    -400.1299439     t=   798936.1
Qu     196058 E=     -400.1299455554 steps=  555 RMS= 0.87348E-03 Markov E=    -400.1299439     t=   798938.0
Qu     196059 E=     -400.1299662567 steps=  829 RMS= 0.80535E-03 Markov E=    -400.1299456     t=   798941.3
Qu     196060 E=     -400.1298627060 steps=  806 RMS= 0.92242E-03 Markov E=    -400.1299663     t=   798944.5
Qu     196061 E=     -390.9374306087 steps=  624 RMS= 0.89974E-03 Markov E=    -400.1298627     t=   798946.9
Qu     196062 E=     -398.4002401290 steps=  587 RMS= 0.81366E-03 Markov E=    -400.1298627     t=   798948.9
Qu     196063 E=     -399.5120177308 steps=  753 RMS= 0.94328E-03 Markov E=    -400.1298627     t=   798952.0
Qu     196064 E=     -399.5127337415 steps=  656 RMS= 0.91738E-03 Markov E=    -399.5120177     t=   798954.5
Qu     196065 E=     -377.6043615984 steps= 1170 RMS= 0.98388E-03 Markov E=    -399.5127337     t=   798959.6
Qu     196066 E=     -396.0001604314 steps=  788 RMS= 0.96032E-03 Markov E=    -399.5127337     t=   798962.8
Qu     196067 E=     -397.2440621074 steps=  634 RMS= 0.89704E-03 Markov E=    -399.5127337     t=   798965.1
Qu     196068 E=     -399.5128050168 steps=  503 RMS= 0.94432E-03 Markov E=    -399.5127337     t=   798966.8
Qu     196069 E=     -399.0499553143 steps=  760 RMS= 0.51660E-03 Markov E=    -399.5128050     t=   798969.8
Qu     196070 E=     -399.3212047681 steps=  503 RMS= 0.80096E-03 Markov E=    -399.0499553     t=   798971.5
Qu     196071 E=     -399.4024746358 steps=  567 RMS= 0.81866E-03 Markov E=    -399.3212048     t=   798973.5
Qu     196072 E=     -399.7042296439 steps= 1176 RMS= 0.99330E-03 Markov E=    -399.4024746     t=   798978.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196073  did not converge
Qu     196073 E=     -392.6198253485 steps=  993 RMS=  3.9917     Markov E=    -399.7042296     t=   798983.0
Qu     196074 E=     -377.3722338255 steps=  775 RMS= 0.94131E-03 Markov E=    -399.7042296     t=   798986.1
Qu     196075 E=     -399.7041299055 steps=  637 RMS= 0.96219E-03 Markov E=    -399.7042296     t=   798988.4
Qu     196076 E=     -397.9584640962 steps=  856 RMS= 0.74632E-03 Markov E=    -399.7041299     t=   798991.9
Qu     196077 E=     -394.8876457261 steps=  706 RMS= 0.96818E-03 Markov E=    -397.9584641     t=   798994.6
Qu     196078 E=     -387.7565279343 steps=  642 RMS= 0.76577E-03 Markov E=    -397.9584641     t=   798997.0
Qu     196079 E=     -397.9583941769 steps=  502 RMS= 0.91173E-03 Markov E=    -397.9584641     t=   798998.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196080  did not converge
Qu     196080 E=     5715.7404080357 steps=   96 RMS=  17658.     Markov E=    -397.9583942     t=   798999.5
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     196081 E=     -397.9584509630 steps=  608 RMS= 0.94822E-03 Markov E=    -397.9583942     t=   799001.7
Qu     196082 E=     -392.2713653846 steps=  758 RMS= 0.72661E-03 Markov E=    -397.9584510     t=   799004.6
Qu     196083 E=     -397.9404259264 steps=  609 RMS= 0.96734E-03 Markov E=    -397.9584510     t=   799006.8
Qu     196084 E=     -391.1921616673 steps=  511 RMS= 0.96146E-03 Markov E=    -397.9404259     t=   799008.5
Qu     196085 E=     -397.0768687611 steps=  742 RMS= 0.99703E-03 Markov E=    -397.9404259     t=   799011.4
Qu     196086 E=     -397.9584547410 steps=  549 RMS= 0.79009E-03 Markov E=    -397.9404259     t=   799013.3
Qu     196087 E=     -397.9584073246 steps=  705 RMS= 0.87022E-03 Markov E=    -397.9584547     t=   799016.0
Qu     196088 E=     -389.7219962046 steps=  922 RMS= 0.94088E-03 Markov E=    -397.9584073     t=   799019.7
Qu     196089 E=     -381.6952141509 steps=  973 RMS= 0.68969E-03 Markov E=    -397.9584073     t=   799023.6
Qu     196090 E=     -391.1102016994 steps=  678 RMS= 0.67103E-03 Markov E=    -397.9584073     t=   799026.1
Qu     196091 E=     -380.6999815269 steps=  982 RMS= 0.79255E-03 Markov E=    -397.9584073     t=   799030.4
Qu     196092 E=     -386.7357249071 steps=  605 RMS= 0.81988E-03 Markov E=    -397.9584073     t=   799032.5
Qu     196093 E=     -390.4635354189 steps=  830 RMS= 0.82438E-03 Markov E=    -397.9584073     t=   799035.9
Qu     196094 E=     -397.9584214869 steps=  442 RMS= 0.91296E-03 Markov E=    -397.9584073     t=   799037.2
Qu     196095 E=     -399.0847248761 steps=  604 RMS= 0.95857E-03 Markov E=    -397.9584215     t=   799039.4
Qu     196096 E=     -395.8156571529 steps=  686 RMS= 0.66697E-03 Markov E=    -399.0847249     t=   799042.0
Qu     196097 E=     -399.0847725587 steps=  594 RMS= 0.98046E-03 Markov E=    -399.0847249     t=   799044.1
Qu     196098 E=     -397.9583876305 steps=  678 RMS= 0.82177E-03 Markov E=    -399.0847726     t=   799046.7
Qu     196099 E=     -399.0847130589 steps=  489 RMS= 0.99575E-03 Markov E=    -399.0847726     t=   799048.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196100  did not converge
Qu     196100 E=   943187.2767329420 steps= 6130 RMS= 0.24858E-01 Markov E=    -399.0847131     t=   799081.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     196101 E=     -399.7791945262 steps=  649 RMS= 0.98971E-03 Markov E=    -399.0847131     t=   799083.9
Qu     196102 E=     -385.3037584143 steps=  703 RMS= 0.87575E-03 Markov E=    -399.7791945     t=   799086.6
Qu     196103 E=     -396.4552123805 steps=  926 RMS= 0.54919E-03 Markov E=    -399.7791945     t=   799090.4
Qu     196104 E=     -399.0086069326 steps=  813 RMS= 0.85884E-03 Markov E=    -399.7791945     t=   799093.5
Qu     196105 E=     -400.0380715838 steps=  754 RMS= 0.98587E-03 Markov E=    -399.0086069     t=   799096.5
Qu     196106 E=     -399.7854900463 steps=  569 RMS= 0.69312E-03 Markov E=    -400.0380716     t=   799098.5
Qu     196107 E=     -395.8430307779 steps=  759 RMS= 0.72881E-03 Markov E=    -399.7854900     t=   799101.4
Qu     196108 E=     -400.0162742222 steps=  602 RMS= 0.74539E-03 Markov E=    -399.7854900     t=   799103.5
Qu     196109 E=     -386.8261627080 steps=  679 RMS= 0.93961E-03 Markov E=    -400.0162742     t=   799106.0
Qu     196110 E=     -400.0576103564 steps=  918 RMS= 0.94244E-03 Markov E=    -400.0162742     t=   799109.8
Qu     196111 E=     -398.4002768211 steps=  693 RMS= 0.67428E-03 Markov E=    -400.0576104     t=   799112.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196112  did not converge
Qu     196112 E=     -392.4514298554 steps=  992 RMS= 0.18086E-01 Markov E=    -398.4002768     t=   799116.7
Qu     196113 E=     -398.4002776165 steps=  475 RMS= 0.79549E-03 Markov E=    -398.4002768     t=   799118.2
Qu     196114 E=     -398.4002857240 steps=  738 RMS= 0.57547E-03 Markov E=    -398.4002776     t=   799121.1
Qu     196115 E=     -397.9503035483 steps=  696 RMS= 0.92468E-03 Markov E=    -398.4002857     t=   799123.7
Qu     196116 E=     -398.4001909295 steps=  426 RMS= 0.93819E-03 Markov E=    -398.4002857     t=   799125.0
Qu     196117 E=     -393.9015137621 steps=  656 RMS= 0.76132E-03 Markov E=    -398.4001909     t=   799127.5
Qu     196118 E=     -396.4040074225 steps=  493 RMS= 0.88681E-03 Markov E=    -398.4001909     t=   799129.1
Qu     196119 E=     -390.9738069810 steps= 1003 RMS= 0.59698E-03 Markov E=    -398.4001909     t=   799133.5
Qu     196120 E=     -398.4005973458 steps=  700 RMS= 0.78324E-03 Markov E=    -398.4001909     t=   799136.2
WARNING - Quench  196121  did not converge
Qu     196121 E=  1548235.9970631360 steps=10000 RMS=  2.9463     Markov E=    -398.4005973     t=   799189.4
Qu     196122 E=     -394.7643723580 steps=  634 RMS= 0.95542E-03 Markov E=    -398.4005973     t=   799191.7
Qu     196123 E=     -398.4002582931 steps=  677 RMS= 0.59667E-03 Markov E=    -398.4005973     t=   799194.2
Qu     196124 E=     -391.1774465590 steps=  749 RMS= 0.93509E-03 Markov E=    -398.4002583     t=   799197.2
Qu     196125 E=     -394.0100068607 steps=  600 RMS= 0.85302E-03 Markov E=    -398.4002583     t=   799199.3
Qu     196126 E=     -398.4002881789 steps=  988 RMS= 0.95822E-03 Markov E=    -398.4002583     t=   799203.5
Qu     196127 E=     3288.6295773270 steps=  968 RMS= 0.68656E-03 Markov E=    -398.4002882     t=   799207.5
Qu     196128 E=     -375.9666620407 steps=  859 RMS= 0.76734E-03 Markov E=    -398.4002882     t=   799211.1
Qu     196129 E=     -398.3590197929 steps=  587 RMS= 0.98620E-03 Markov E=    -398.4002882     t=   799213.2
Qu     196130 E=     -384.2586316971 steps=  714 RMS= 0.90154E-03 Markov E=    -398.3590198     t=   799215.8
Qu     196131 E=     -378.3712451265 steps=  972 RMS= 0.69621E-03 Markov E=    -398.3590198     t=   799219.7
Qu     196132 E=     -378.1165622427 steps= 1508 RMS= 0.99101E-03 Markov E=    -398.3590198     t=   799226.2
Qu     196133 E=     -395.5600150495 steps=  657 RMS= 0.92096E-03 Markov E=    -398.3590198     t=   799228.7
Qu     196134 E=     -395.5599070490 steps=  616 RMS= 0.85056E-03 Markov E=    -395.5600150     t=   799231.0
Qu     196135 E=     -388.6239261763 steps=  647 RMS= 0.85517E-03 Markov E=    -395.5599070     t=   799233.3
Qu     196136 E=     -395.0373222540 steps=  688 RMS= 0.99395E-03 Markov E=    -395.5599070     t=   799235.9
Qu     196137 E=     -393.0504278494 steps=  712 RMS= 0.94971E-03 Markov E=    -395.0373223     t=   799238.6
Qu     196138 E=     -389.4916651198 steps=  492 RMS= 0.69724E-03 Markov E=    -395.0373223     t=   799240.2
Qu     196139 E=     -393.4092230732 steps=  655 RMS= 0.61978E-03 Markov E=    -395.0373223     t=   799242.6
Qu     196140 E=     -393.4091832925 steps=  589 RMS= 0.86856E-03 Markov E=    -395.0373223     t=   799244.7
Qu     196141 E=     -399.6022625803 steps=  899 RMS= 0.89850E-03 Markov E=    -395.0373223     t=   799248.5
Qu     196142 E=     -399.6308082455 steps=  625 RMS= 0.71532E-03 Markov E=    -399.6022626     t=   799250.8
Qu     196143 E=     -392.0414897911 steps=  633 RMS= 0.84916E-03 Markov E=    -399.6308082     t=   799253.2
Qu     196144 E=     -386.8339480521 steps=  824 RMS= 0.99327E-03 Markov E=    -399.6308082     t=   799256.6
Qu     196145 E=     -399.2858330908 steps=  411 RMS= 0.79625E-03 Markov E=    -399.6308082     t=   799257.8
Qu     196146 E=     -397.3077207311 steps=  668 RMS= 0.77081E-03 Markov E=    -399.2858331     t=   799260.4
Qu     196147 E=     -399.6022339124 steps=  620 RMS= 0.81045E-03 Markov E=    -399.2858331     t=   799262.7
Qu     196148 E=     -402.0006136005 steps=  463 RMS= 0.50101E-03 Markov E=    -399.6022339     t=   799264.2
Qu     196149 E=     -397.0441678697 steps=  547 RMS= 0.94459E-03 Markov E=    -402.0006136     t=   799266.1
Qu     196150 E=     -399.3326320671 steps=  782 RMS= 0.90824E-03 Markov E=    -402.0006136     t=   799269.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     196151 E=     -393.7484260076 steps=  787 RMS= 0.87122E-03 Markov E=    -402.0006136     t=   799272.5
Qu     196152 E=     -402.0006069595 steps=  593 RMS= 0.89740E-03 Markov E=    -402.0006136     t=   799274.6
Qu     196153 E=     2995.8679438881 steps=  874 RMS= 0.61302E-03 Markov E=    -402.0006070     t=   799278.3
Qu     196154 E=     -401.8867194369 steps=  984 RMS= 0.94416E-03 Markov E=    -402.0006070     t=   799282.4
Qu     196155 E=     -387.7425450658 steps=  884 RMS= 0.90427E-03 Markov E=    -401.8867194     t=   799286.1
Qu     196156 E=     -402.0004589082 steps=  829 RMS= 0.64108E-03 Markov E=    -401.8867194     t=   799289.5
Qu     196157 E=     -393.4039867201 steps=  568 RMS= 0.83000E-03 Markov E=    -402.0004589     t=   799291.6
Qu     196158 E=     -396.1445640918 steps= 1007 RMS= 0.95710E-03 Markov E=    -402.0004589     t=   799295.8
Qu     196159 E=     -389.3259029048 steps=  742 RMS= 0.93484E-03 Markov E=    -402.0004589     t=   799298.8
Qu     196160 E=     -397.6312476184 steps=  677 RMS= 0.96903E-03 Markov E=    -402.0004589     t=   799301.3
Qu     196161 E=     -402.0007585362 steps=  758 RMS= 0.95055E-03 Markov E=    -402.0004589     t=   799304.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196162  did not converge
Qu     196162 E=   147664.4239244392 steps= 3647 RMS= 0.14269E-02 Markov E=    -402.0007585     t=   799323.8
Qu     196163 E=     -394.5375631081 steps=  511 RMS= 0.98028E-03 Markov E=    -402.0007585     t=   799325.5
Qu     196164 E=     -393.7485433918 steps=  664 RMS= 0.64911E-03 Markov E=    -402.0007585     t=   799328.1
Qu     196165 E=     -401.1966899483 steps=  793 RMS= 0.86611E-03 Markov E=    -402.0007585     t=   799331.3
Qu     196166 E=     -390.2144352019 steps=  774 RMS= 0.80482E-03 Markov E=    -401.1966899     t=   799334.3
Qu     196167 E=     -394.6042593807 steps=  832 RMS= 0.59813E-03 Markov E=    -401.1966899     t=   799337.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196168  did not converge
Qu     196168 E=  1014855.9392859090 steps= 8181 RMS= 0.35138E-01 Markov E=    -401.1966899     t=   799381.9
Qu     196169 E=     -392.5764852742 steps=  706 RMS= 0.90482E-03 Markov E=    -401.1966899     t=   799384.6
WARNING - Quench  196170  did not converge
Qu     196170 E=   971340.6579044068 steps=10000 RMS=  1.5885     Markov E=    -401.1966899     t=   799437.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196171  did not converge
Qu     196171 E=   414323.2307936900 steps= 7362 RMS= 0.45893E-02 Markov E=    -401.1966899     t=   799477.4
Qu     196172 E=     -394.3045210896 steps=  495 RMS= 0.81582E-03 Markov E=    -401.1966899     t=   799478.9
Qu     196173 E=     -401.1934082032 steps=  480 RMS= 0.73018E-03 Markov E=    -401.1966899     t=   799480.5
Qu     196174 E=     -401.1933452974 steps=  958 RMS= 0.84164E-03 Markov E=    -401.1934082     t=   799484.6
Qu     196175 E=     -381.7925038788 steps=  639 RMS= 0.90084E-03 Markov E=    -401.1933453     t=   799486.9
Qu     196176 E=     -395.5748648364 steps=  724 RMS= 0.83878E-03 Markov E=    -401.1933453     t=   799489.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196177  did not converge
Qu     196177 E=   414427.3559960083 steps= 8313 RMS= 0.15435E-01 Markov E=    -401.1933453     t=   799534.8
Qu     196178 E=     -391.4847851412 steps=  688 RMS= 0.78060E-03 Markov E=    -401.1933453     t=   799537.5
Qu     196179 E=     -401.1967140316 steps=  694 RMS= 0.56092E-03 Markov E=    -401.1933453     t=   799540.1
Qu     196180 E=     -398.5628599957 steps=  702 RMS= 0.80782E-03 Markov E=    -401.1967140     t=   799542.8
Qu     196181 E=     -401.9966095307 steps=  489 RMS= 0.83089E-03 Markov E=    -401.1967140     t=   799544.4
Qu     196182 E=     -401.9965820912 steps=  671 RMS= 0.95161E-03 Markov E=    -401.9966095     t=   799546.9
Qu     196183 E=     -401.9966032872 steps=  551 RMS= 0.93732E-03 Markov E=    -401.9965821     t=   799548.9
Qu     196184 E=     -401.9966076210 steps=  552 RMS= 0.94340E-03 Markov E=    -401.9966033     t=   799550.8
Qu     196185 E=     -394.0051481120 steps=  802 RMS= 0.73533E-03 Markov E=    -401.9966076     t=   799554.1
Qu     196186 E=     -401.9965581596 steps=  565 RMS= 0.92065E-03 Markov E=    -401.9966076     t=   799556.1
Qu     196187 E=     -397.1849303473 steps=  790 RMS= 0.82445E-03 Markov E=    -401.9965582     t=   799559.3
Qu     196188 E=     -401.9966092873 steps=  784 RMS= 0.55812E-03 Markov E=    -401.9965582     t=   799562.4
Qu     196189 E=     -401.9966117341 steps=  454 RMS= 0.97635E-03 Markov E=    -401.9966093     t=   799563.9
Qu     196190 E=     -401.2965669506 steps=  426 RMS= 0.84310E-03 Markov E=    -401.9966117     t=   799565.2
Qu     196191 E=     -393.0431970542 steps=  726 RMS= 0.96490E-03 Markov E=    -401.9966117     t=   799568.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196192  did not converge
Qu     196192 E=   912827.8197719264 steps= 7478 RMS= 0.13962     Markov E=    -401.9966117     t=   799608.4
Qu     196193 E=     -401.9965798585 steps=  410 RMS= 0.86298E-03 Markov E=    -401.9966117     t=   799609.6
Qu     196194 E=     -394.5129105431 steps=  727 RMS= 0.98787E-03 Markov E=    -401.9965799     t=   799612.4
Qu     196195 E=     -401.9965305110 steps=  371 RMS= 0.92937E-03 Markov E=    -401.9965799     t=   799613.5
Qu     196196 E=     -401.9966140447 steps=  558 RMS= 0.86284E-03 Markov E=    -401.9965305     t=   799615.4
WARNING - Quench  196197  did not converge
Qu     196197 E=   414170.0417199084 steps=10000 RMS=  1.2408     Markov E=    -401.9966140     t=   799669.1
Qu     196198 E=     -396.7256516262 steps=  432 RMS= 0.69657E-03 Markov E=    -401.9966140     t=   799670.4
WARNING - Quench  196199  did not converge
Qu     196199 E=  1003916.3048347490 steps=10000 RMS=  4.1250     Markov E=    -401.9966140     t=   799724.0
Qu     196200 E=     -402.1113425996 steps=  727 RMS= 0.91911E-03 Markov E=    -401.9966140     t=   799726.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     196201 E=     -401.9965746762 steps=  402 RMS= 0.79403E-03 Markov E=    -402.1113426     t=   799728.1
Qu     196202 E=     -393.9246403531 steps=  605 RMS= 0.90080E-03 Markov E=    -401.9965747     t=   799730.4
Qu     196203 E=     -403.6960610411 steps=  612 RMS= 0.63437E-03 Markov E=    -401.9965747     t=   799732.7
Qu     196204 E=     -384.8850300097 steps= 1055 RMS= 0.96844E-03 Markov E=    -403.6960610     t=   799737.2
Qu     196205 E=     -377.0252417183 steps=  875 RMS= 0.67818E-03 Markov E=    -403.6960610     t=   799740.7
Qu     196206 E=     -395.1215938161 steps=  659 RMS= 0.83357E-03 Markov E=    -403.6960610     t=   799743.2
Qu     196207 E=     -400.2750555151 steps=  519 RMS= 0.99693E-03 Markov E=    -403.6960610     t=   799745.0
Qu     196208 E=     -394.9917924034 steps=  677 RMS= 0.92530E-03 Markov E=    -403.6960610     t=   799747.5
Qu     196209 E=     -377.5449810201 steps=  733 RMS= 0.73244E-03 Markov E=    -403.6960610     t=   799750.3
Qu     196210 E=     -399.3579029733 steps=  405 RMS= 0.97864E-03 Markov E=    -403.6960610     t=   799751.5
Qu     196211 E=     -390.3024708963 steps=  697 RMS= 0.77205E-03 Markov E=    -403.6960610     t=   799754.2
Qu     196212 E=     -381.4058622241 steps=  751 RMS= 0.96553E-03 Markov E=    -403.6960610     t=   799757.1
Qu     196213 E=     -396.4409328367 steps=  594 RMS= 0.85987E-03 Markov E=    -403.6960610     t=   799759.3
Qu     196214 E=     -394.5961907507 steps=  592 RMS= 0.68512E-03 Markov E=    -403.6960610     t=   799761.4
Qu     196215 E=     -397.1691408593 steps=  663 RMS= 0.95339E-03 Markov E=    -403.6960610     t=   799763.9
Qu     196216 E=     3275.4030262111 steps=  801 RMS= 0.93240E-03 Markov E=    -403.6960610     t=   799767.2
Qu     196217 E=     2791.1867853516 steps=  778 RMS= 0.93066E-03 Markov E=    -403.6960610     t=   799770.3
Qu     196218 E=     -396.0183122695 steps=  974 RMS= 0.74532E-03 Markov E=    -403.6960610     t=   799774.5
Qu     196219 E=     3280.7988462855 steps=  830 RMS= 0.94449E-03 Markov E=    -403.6960610     t=   799777.9
Qu     196220 E=     -385.6497192507 steps=  735 RMS= 0.81190E-03 Markov E=    -403.6960610     t=   799780.8
Qu     196221 E=     -403.6960451487 steps=  355 RMS= 0.95903E-03 Markov E=    -403.6960610     t=   799781.8
Qu     196222 E=     -403.6977979799 steps=  722 RMS= 0.71676E-03 Markov E=    -403.6960451     t=   799784.6
Qu     196223 E=     -393.5795573339 steps=  633 RMS= 0.90804E-03 Markov E=    -403.6977980     t=   799786.9
Qu     196224 E=     -400.7044816342 steps=  760 RMS= 0.93817E-03 Markov E=    -403.6977980     t=   799789.8
Qu     196225 E=     -388.2293902224 steps=  638 RMS= 0.95672E-03 Markov E=    -403.6977980     t=   799792.3
Qu     196226 E=     -396.3326628332 steps=  863 RMS= 0.83095E-03 Markov E=    -403.6977980     t=   799795.8
Qu     196227 E=     -389.4470922317 steps=  608 RMS= 0.90919E-03 Markov E=    -403.6977980     t=   799798.0
Qu     196228 E=     -398.7198216693 steps=  342 RMS= 0.91322E-03 Markov E=    -403.6977980     t=   799798.9
Qu     196229 E=     -403.6960405850 steps=  745 RMS= 0.91654E-03 Markov E=    -403.6977980     t=   799801.9
Qu     196230 E=     -390.4777565813 steps=  513 RMS= 0.83170E-03 Markov E=    -403.6960406     t=   799803.6
Qu     196231 E=     -403.0343528857 steps=  343 RMS= 0.81858E-03 Markov E=    -403.6960406     t=   799804.5
Qu     196232 E=     -391.1870884732 steps=  385 RMS= 0.88776E-03 Markov E=    -403.0343529     t=   799805.6
Qu     196233 E=     -391.6223928786 steps= 1205 RMS= 0.64883E-03 Markov E=    -403.0343529     t=   799810.8
Qu     196234 E=     -389.0866998963 steps=  942 RMS= 0.80778E-03 Markov E=    -403.0343529     t=   799814.8
Qu     196235 E=     -387.9089876385 steps=  705 RMS= 0.70973E-03 Markov E=    -403.0343529     t=   799817.4
Qu     196236 E=     -403.0343428887 steps=  369 RMS= 0.75938E-03 Markov E=    -403.0343529     t=   799818.5
Qu     196237 E=     -403.7007277193 steps=  840 RMS= 0.44880E-03 Markov E=    -403.0343429     t=   799821.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196238  did not converge
Qu     196238 E=   414427.3711848650 steps= 7556 RMS= 0.13652E-01 Markov E=    -403.7007277     t=   799863.0
WARNING - Quench  196239  did not converge
Qu     196239 E=  1019787.4382785790 steps=10000 RMS= 0.42819     Markov E=    -403.7007277     t=   799915.7
Qu     196240 E=     -403.6960483917 steps=  336 RMS= 0.99289E-03 Markov E=    -403.7007277     t=   799916.6
Qu     196241 E=     -388.3800833282 steps=  656 RMS= 0.85972E-03 Markov E=    -403.6960484     t=   799919.0
Qu     196242 E=     -394.7851544155 steps=  809 RMS= 0.91642E-03 Markov E=    -403.6960484     t=   799922.2
Qu     196243 E=     -395.5659999863 steps=  933 RMS= 0.82931E-03 Markov E=    -403.6960484     t=   799926.2
Qu     196244 E=     -385.8073732026 steps=  481 RMS= 0.98948E-03 Markov E=    -403.6960484     t=   799927.7
Qu     196245 E=     2978.4020068112 steps=  916 RMS= 0.92630E-03 Markov E=    -403.6960484     t=   799931.5
Qu     196246 E=     -401.3363326310 steps=  967 RMS= 0.72483E-03 Markov E=    -403.6960484     t=   799935.7
Qu     196247 E=     -394.6687008291 steps=  756 RMS= 0.98213E-03 Markov E=    -403.6960484     t=   799938.7
Qu     196248 E=     -395.9264242234 steps=  653 RMS= 0.67128E-03 Markov E=    -403.6960484     t=   799941.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196249  did not converge
Qu     196249 E=   612791.7235550518 steps= 5409 RMS= 0.21641E-01 Markov E=    -403.6960484     t=   799970.3
Qu     196250 E=     -403.6960591328 steps=  861 RMS= 0.77024E-03 Markov E=    -403.6960484     t=   799974.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     196251 E=     -384.1298616514 steps=  672 RMS= 0.98716E-03 Markov E=    -403.6960591     t=   799976.5
Qu     196252 E=     -402.4365085303 steps=  472 RMS= 0.79258E-03 Markov E=    -403.6960591     t=   799978.0
WARNING - Quench  196253  did not converge
Qu     196253 E=   401913.8846079492 steps=10000 RMS= 0.59439     Markov E=    -403.6960591     t=   800032.3
Qu     196254 E=     -403.6960692507 steps=  430 RMS= 0.70849E-03 Markov E=    -403.6960591     t=   800033.6
Qu     196255 E=     -403.7960650345 steps=  709 RMS= 0.88411E-03 Markov E=    -403.6960693     t=   800036.4
Qu     196256 E=     -403.8332475986 steps=  744 RMS= 0.62398E-03 Markov E=    -403.7960650     t=   800039.4
Qu     196257 E=     -390.2862022372 steps=  667 RMS= 0.97835E-03 Markov E=    -403.8332476     t=   800041.9
Qu     196258 E=     -391.5079804543 steps=  801 RMS= 0.75476E-03 Markov E=    -403.8332476     t=   800045.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196259  did not converge
Qu     196259 E=  1014860.4344209190 steps= 9856 RMS= 0.67600E-02 Markov E=    -403.8332476     t=   800099.3
Qu     196260 E=     -395.8142492928 steps=  631 RMS= 0.92502E-03 Markov E=    -403.8332476     t=   800101.7
Qu     196261 E=     -395.8827378692 steps=  447 RMS= 0.83051E-03 Markov E=    -403.8332476     t=   800103.1
Qu     196262 E=     -399.0215653339 steps=  607 RMS= 0.78407E-03 Markov E=    -403.8332476     t=   800105.4
Qu     196263 E=     -403.8045485449 steps=  539 RMS= 0.66243E-03 Markov E=    -403.8332476     t=   800107.3
Qu     196264 E=     -403.7567591441 steps=  846 RMS= 0.98536E-03 Markov E=    -403.8045485     t=   800110.8
Qu     196265 E=     -403.6962284905 steps=  873 RMS= 0.87687E-03 Markov E=    -403.7567591     t=   800114.4
Qu     196266 E=     -388.4818172059 steps=  645 RMS= 0.97034E-03 Markov E=    -403.6962285     t=   800116.9
Qu     196267 E=     -387.5515462838 steps=  636 RMS= 0.97101E-03 Markov E=    -403.6962285     t=   800119.2
Qu     196268 E=     -392.2135764557 steps=  845 RMS= 0.98590E-03 Markov E=    -403.6962285     t=   800122.7
Qu     196269 E=     -386.6933643723 steps=  711 RMS= 0.89899E-03 Markov E=    -403.6962285     t=   800125.4
Qu     196270 E=     -395.5241689480 steps= 1207 RMS= 0.94024E-03 Markov E=    -403.6962285     t=   800130.8
Qu     196271 E=     -379.9555041986 steps=  881 RMS= 0.91861E-03 Markov E=    -403.6962285     t=   800134.2
Qu     196272 E=     -394.0219443978 steps=  654 RMS= 0.82407E-03 Markov E=    -403.6962285     t=   800136.7
Qu     196273 E=     -395.5432458225 steps=  639 RMS= 0.82078E-03 Markov E=    -403.6962285     t=   800139.1
Qu     196274 E=     -386.7053636394 steps=  643 RMS= 0.72895E-03 Markov E=    -403.6962285     t=   800141.5
Qu     196275 E=     -403.6960420623 steps=  643 RMS= 0.89624E-03 Markov E=    -403.6962285     t=   800143.9
Qu     196276 E=     -403.3542065764 steps=  959 RMS= 0.80635E-03 Markov E=    -403.6960421     t=   800147.9
Qu     196277 E=     -392.8803937863 steps=  633 RMS= 0.88328E-03 Markov E=    -403.3542066     t=   800150.2
Qu     196278 E=     2970.2850043554 steps=  622 RMS= 0.82826E-03 Markov E=    -403.3542066     t=   800152.5
Qu     196279 E=     -403.0343539576 steps=  349 RMS= 0.99468E-03 Markov E=    -403.3542066     t=   800153.5
Qu     196280 E=     -403.0343711938 steps= 1389 RMS= 0.96281E-03 Markov E=    -403.0343540     t=   800159.7
Qu     196281 E=     -376.8698301567 steps=  873 RMS= 0.75008E-03 Markov E=    -403.0343712     t=   800163.0
Qu     196282 E=     -383.8789157490 steps=  917 RMS= 0.62286E-03 Markov E=    -403.0343712     t=   800167.0
Qu     196283 E=     -403.0343553185 steps=  440 RMS= 0.71573E-03 Markov E=    -403.0343712     t=   800168.3
Qu     196284 E=     -403.0343322794 steps=  373 RMS= 0.98650E-03 Markov E=    -403.0343553     t=   800169.3
Qu     196285 E=     -395.2465717775 steps=  517 RMS= 0.69284E-03 Markov E=    -403.0343323     t=   800171.1
Qu     196286 E=     -383.7141365543 steps=  798 RMS= 0.72634E-03 Markov E=    -403.0343323     t=   800174.1
Qu     196287 E=     -403.0343469517 steps=  392 RMS= 0.71310E-03 Markov E=    -403.0343323     t=   800175.3
Qu     196288 E=     -403.0343409017 steps=  678 RMS= 0.76025E-03 Markov E=    -403.0343470     t=   800177.9
Qu     196289 E=     -383.6464554056 steps=  665 RMS= 0.74601E-03 Markov E=    -403.0343409     t=   800180.3
Qu     196290 E=     -394.0528479566 steps=  779 RMS= 0.82991E-03 Markov E=    -403.0343409     t=   800183.4
Qu     196291 E=     -403.0343617761 steps=  537 RMS= 0.96561E-03 Markov E=    -403.0343409     t=   800185.3
Qu     196292 E=     -396.8495739500 steps=  357 RMS= 0.74929E-03 Markov E=    -403.0343618     t=   800186.3
Qu     196293 E=     -394.5103110156 steps= 1098 RMS= 0.85176E-03 Markov E=    -403.0343618     t=   800191.2
Qu     196294 E=     -394.7876351557 steps=  641 RMS= 0.88579E-03 Markov E=    -403.0343618     t=   800193.6
Qu     196295 E=     -403.0343513393 steps=  452 RMS= 0.86051E-03 Markov E=    -403.0343618     t=   800195.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196296  did not converge
Qu     196296 E=     -393.3590236269 steps=  993 RMS= 0.16955E+07 Markov E=    -403.0343513     t=   800199.2
Qu     196297 E=     -402.7869089244 steps=  775 RMS= 0.95132E-03 Markov E=    -403.0343513     t=   800202.3
Qu     196298 E=     -397.0660589915 steps=  643 RMS= 0.87702E-03 Markov E=    -402.7869089     t=   800204.8
Qu     196299 E=     -386.4552133821 steps=  811 RMS= 0.81368E-03 Markov E=    -402.7869089     t=   800208.1
Qu     196300 E=     -394.7091744161 steps=  679 RMS= 0.95378E-03 Markov E=    -402.7869089     t=   800210.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     196301 E=     -383.6904350273 steps=  679 RMS= 0.81344E-03 Markov E=    -402.7869089     t=   800213.3
Qu     196302 E=     -402.8738563265 steps=  903 RMS= 0.90696E-03 Markov E=    -402.7869089     t=   800217.0
Qu     196303 E=     -389.6725460995 steps=  615 RMS= 0.99071E-03 Markov E=    -402.8738563     t=   800219.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196304  did not converge
Qu     196304 E=     -387.7408437265 steps=  995 RMS=  1.0595     Markov E=    -402.8738563     t=   800223.7
Qu     196305 E=     -402.9614913097 steps=  453 RMS= 0.90943E-03 Markov E=    -402.8738563     t=   800225.1
Qu     196306 E=     -395.7240624658 steps=  790 RMS= 0.96106E-03 Markov E=    -402.9614913     t=   800228.3
Qu     196307 E=     -402.6847279127 steps= 1045 RMS= 0.67381E-03 Markov E=    -402.9614913     t=   800232.8
Qu     196308 E=     -402.7090830970 steps=  480 RMS= 0.93750E-03 Markov E=    -402.6847279     t=   800234.3
Qu     196309 E=     -402.7091003512 steps=  667 RMS= 0.90887E-03 Markov E=    -402.7090831     t=   800236.9
Qu     196310 E=     -391.3197445678 steps=  817 RMS= 0.92910E-03 Markov E=    -402.7091004     t=   800240.4
Qu     196311 E=     -384.3687666862 steps=  467 RMS= 0.99280E-03 Markov E=    -402.7091004     t=   800241.9
Qu     196312 E=     -392.2816662565 steps=  734 RMS= 0.64276E-03 Markov E=    -402.7091004     t=   800244.8
Qu     196313 E=     -394.5258972859 steps=  965 RMS= 0.96023E-03 Markov E=    -402.7091004     t=   800248.9
Qu     196314 E=     -393.8688932294 steps=  779 RMS= 0.90001E-03 Markov E=    -402.7091004     t=   800252.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196315  did not converge
Qu     196315 E=   971343.9037752167 steps= 8595 RMS= 0.31750E-01 Markov E=    -402.7091004     t=   800297.5
Qu     196316 E=     -388.7635555694 steps=  720 RMS= 0.77185E-03 Markov E=    -402.7091004     t=   800300.3
Qu     196317 E=     -385.4576393438 steps=  705 RMS= 0.93165E-03 Markov E=    -402.7091004     t=   800302.9
Qu     196318 E=     -402.7090786683 steps=  328 RMS= 0.95943E-03 Markov E=    -402.7091004     t=   800303.8
Qu     196319 E=     -402.7090862196 steps=  615 RMS= 0.98074E-03 Markov E=    -402.7090787     t=   800306.1
Qu     196320 E=     -391.7299587980 steps=  765 RMS= 0.60692E-03 Markov E=    -402.7090862     t=   800309.2
Qu     196321 E=     -401.8118403885 steps=  627 RMS= 0.98496E-03 Markov E=    -402.7090862     t=   800311.5
Qu     196322 E=     -390.4744582187 steps=  929 RMS= 0.89459E-03 Markov E=    -402.7090862     t=   800315.3
Qu     196323 E=     -378.5879035993 steps=  806 RMS= 0.69353E-03 Markov E=    -402.7090862     t=   800318.5
Qu     196324 E=     -401.9866301421 steps=  657 RMS= 0.96762E-03 Markov E=    -402.7090862     t=   800321.0
Qu     196325 E=     -389.8469238071 steps=  731 RMS= 0.79786E-03 Markov E=    -402.7090862     t=   800323.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196326  did not converge
Qu     196326 E=   612793.3741734183 steps= 8228 RMS= 0.50560E-01 Markov E=    -402.7090862     t=   800368.2
Qu     196327 E=     -402.7090863431 steps=  507 RMS= 0.89544E-03 Markov E=    -402.7090862     t=   800369.9
Qu     196328 E=     -394.7227536200 steps=  576 RMS= 0.92189E-03 Markov E=    -402.7090863     t=   800372.0
Qu     196329 E=     -397.5498414561 steps=  680 RMS= 0.93679E-03 Markov E=    -402.7090863     t=   800374.7
Qu     196330 E=     -396.5275453365 steps=  395 RMS= 0.95890E-03 Markov E=    -402.7090863     t=   800375.8
Qu     196331 E=     -383.4514712436 steps=  519 RMS= 0.88648E-03 Markov E=    -402.7090863     t=   800377.5
Qu     196332 E=     -391.1307044671 steps=  581 RMS= 0.93465E-03 Markov E=    -402.7090863     t=   800379.7
Qu     196333 E=     -402.7090568296 steps=  766 RMS= 0.98873E-03 Markov E=    -402.7090863     t=   800382.7
WARNING - Quench  196334  did not converge
Qu     196334 E=  1644850.6554842920 steps=10000 RMS=  2.6744     Markov E=    -402.7090568     t=   800437.1
Qu     196335 E=     -394.4933448545 steps=  884 RMS= 0.67926E-03 Markov E=    -402.7090568     t=   800440.8
Qu     196336 E=     -392.7293415021 steps=  925 RMS= 0.93739E-03 Markov E=    -402.7090568     t=   800444.7
Qu     196337 E=     -385.5889004841 steps=  669 RMS= 0.86439E-03 Markov E=    -402.7090568     t=   800447.2
Qu     196338 E=     -389.6226442547 steps=  522 RMS= 0.68595E-03 Markov E=    -402.7090568     t=   800448.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196339  did not converge
Qu     196339 E=     -390.2415493842 steps=  997 RMS= 0.13002     Markov E=    -402.7090568     t=   800453.2
Qu     196340 E=     -389.6224407374 steps=  508 RMS= 0.89400E-03 Markov E=    -402.7090568     t=   800454.9
Qu     196341 E=     -390.8085875845 steps=  566 RMS= 0.82628E-03 Markov E=    -402.7090568     t=   800456.9
Qu     196342 E=     -394.2555034984 steps=  666 RMS= 0.88329E-03 Markov E=    -402.7090568     t=   800459.4
Qu     196343 E=     -394.4933138146 steps=  597 RMS= 0.76418E-03 Markov E=    -402.7090568     t=   800461.5
Qu     196344 E=     -387.2874047349 steps=  851 RMS= 0.76290E-03 Markov E=    -402.7090568     t=   800465.1
Qu     196345 E=     -402.7090955336 steps=  840 RMS= 0.64606E-03 Markov E=    -402.7090568     t=   800468.6
Qu     196346 E=     -392.8765416678 steps=  679 RMS= 0.88582E-03 Markov E=    -402.7090955     t=   800471.3
Qu     196347 E=     -402.0933007830 steps=  913 RMS= 0.93579E-03 Markov E=    -402.7090955     t=   800475.0
Qu     196348 E=     -402.0931034490 steps=  393 RMS= 0.97328E-03 Markov E=    -402.0933008     t=   800476.1
Qu     196349 E=     -375.4781167881 steps=  771 RMS= 0.92800E-03 Markov E=    -402.0931034     t=   800479.1
Qu     196350 E=     -402.0931232621 steps=  379 RMS= 0.65809E-03 Markov E=    -402.0931034     t=   800480.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     196351 E=     -389.3198893331 steps=  665 RMS= 0.88632E-03 Markov E=    -402.0931233     t=   800482.6
Qu     196352 E=     -395.1215722548 steps=  505 RMS= 0.71954E-03 Markov E=    -402.0931233     t=   800484.3
Qu     196353 E=     -402.0931534731 steps=  629 RMS= 0.83314E-03 Markov E=    -402.0931233     t=   800486.6
Qu     196354 E=     -375.3303691350 steps=  798 RMS= 0.87514E-03 Markov E=    -402.0931535     t=   800489.7
Qu     196355 E=     -402.0931356442 steps=  686 RMS= 0.79014E-03 Markov E=    -402.0931535     t=   800492.3
Qu     196356 E=     -382.2935311472 steps=  650 RMS= 0.93455E-03 Markov E=    -402.0931356     t=   800494.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196357  did not converge
Qu     196357 E=     -385.8734604705 steps=  998 RMS= 0.25187E-02 Markov E=    -402.0931356     t=   800498.8
Qu     196358 E=     -379.4478145149 steps=  922 RMS= 0.81519E-03 Markov E=    -402.0931356     t=   800502.5
Qu     196359 E=     -402.1246293260 steps=  585 RMS= 0.99278E-03 Markov E=    -402.0931356     t=   800504.5
Qu     196360 E=     -390.6943211670 steps=  428 RMS= 0.83727E-03 Markov E=    -402.1246293     t=   800505.8
Qu     196361 E=     3299.7027599522 steps=  663 RMS= 0.77339E-03 Markov E=    -402.1246293     t=   800508.4
Qu     196362 E=     -388.8938316934 steps=  434 RMS= 0.84692E-03 Markov E=    -402.1246293     t=   800509.7
Qu     196363 E=     -396.2677066535 steps=  610 RMS= 0.87815E-03 Markov E=    -402.1246293     t=   800512.0
Qu     196364 E=     -397.5696615662 steps=  453 RMS= 0.69918E-03 Markov E=    -402.1246293     t=   800513.4
Qu     196365 E=     -386.0128356633 steps=  652 RMS= 0.89149E-03 Markov E=    -402.1246293     t=   800515.9
Qu     196366 E=     -379.9185412184 steps=  805 RMS= 0.97676E-03 Markov E=    -402.1246293     t=   800519.1
Qu     196367 E=     -391.9993282057 steps=  708 RMS= 0.76183E-03 Markov E=    -402.1246293     t=   800521.8
Qu     196368 E=     -395.3110355295 steps=  487 RMS= 0.71109E-03 Markov E=    -402.1246293     t=   800523.4
Qu     196369 E=     -398.3181629195 steps=  902 RMS= 0.92308E-03 Markov E=    -402.1246293     t=   800527.1
Qu     196370 E=     -385.2309770193 steps=  663 RMS= 0.87116E-03 Markov E=    -402.1246293     t=   800529.7
Qu     196371 E=     -402.0931349058 steps=  478 RMS= 0.98690E-03 Markov E=    -402.1246293     t=   800531.2
Qu     196372 E=     2974.6621614123 steps=  693 RMS= 0.99401E-03 Markov E=    -402.0931349     t=   800534.0
Qu     196373 E=     -405.1418518434 steps=  711 RMS= 0.74959E-03 Markov E=    -402.0931349     t=   800536.7
Qu     196374 E=     2940.5233801361 steps= 1174 RMS= 0.70815E-03 Markov E=    -405.1418518     t=   800542.1
Qu     196375 E=     -405.4018192887 steps=  776 RMS= 0.55097E-03 Markov E=    -405.1418518     t=   800545.1
Qu     196376 E=     -397.1534639415 steps=  691 RMS= 0.73397E-03 Markov E=    -405.4018193     t=   800547.8
Qu     196377 E=     -391.0204456909 steps=  689 RMS= 0.88222E-03 Markov E=    -405.4018193     t=   800550.3
Qu     196378 E=     -403.4679185099 steps=  429 RMS= 0.70419E-03 Markov E=    -405.4018193     t=   800551.6
Qu     196379 E=     -392.5870081074 steps=  510 RMS= 0.85601E-03 Markov E=    -405.4018193     t=   800553.3
Qu     196380 E=     -396.5325512335 steps=  665 RMS= 0.98220E-03 Markov E=    -405.4018193     t=   800555.9
Qu     196381 E=     -392.0579337877 steps=  729 RMS= 0.92874E-03 Markov E=    -405.4018193     t=   800558.7
Qu     196382 E=     -392.6619167868 steps=  641 RMS= 0.85876E-03 Markov E=    -405.4018193     t=   800561.0
Qu     196383 E=     -401.7027832402 steps=  983 RMS= 0.70197E-03 Markov E=    -405.4018193     t=   800565.0
Qu     196384 E=     -388.8842554996 steps=  794 RMS= 0.70048E-03 Markov E=    -405.4018193     t=   800568.1
Qu     196385 E=     -375.6089637360 steps=  965 RMS= 0.88382E-03 Markov E=    -405.4018193     t=   800572.0
Qu     196386 E=     -383.0256271312 steps=  720 RMS= 0.69940E-03 Markov E=    -405.4018193     t=   800574.8
Qu     196387 E=     -394.2923457761 steps=  748 RMS= 0.96958E-03 Markov E=    -405.4018193     t=   800577.9
Qu     196388 E=     -388.6005833126 steps=  762 RMS= 0.91358E-03 Markov E=    -405.4018193     t=   800580.9
Qu     196389 E=     -405.4052714361 steps=  631 RMS= 0.87670E-03 Markov E=    -405.4018193     t=   800583.3
Qu     196390 E=     -404.2708100570 steps=  360 RMS= 0.98794E-03 Markov E=    -405.4052714     t=   800584.3
Qu     196391 E=     -385.0627692161 steps=  932 RMS= 0.81470E-03 Markov E=    -404.2708101     t=   800588.1
Qu     196392 E=     -381.8808930496 steps=  670 RMS= 0.99637E-03 Markov E=    -404.2708101     t=   800590.6
Qu     196393 E=     -395.6375557152 steps=  610 RMS= 0.98162E-03 Markov E=    -404.2708101     t=   800592.8
Qu     196394 E=     -386.4830676400 steps=  749 RMS= 0.85710E-03 Markov E=    -404.2708101     t=   800595.7
Qu     196395 E=     -392.7343165203 steps=  517 RMS= 0.92188E-03 Markov E=    -404.2708101     t=   800597.4
Qu     196396 E=     -404.2718726660 steps=  651 RMS= 0.57048E-03 Markov E=    -404.2708101     t=   800599.9
Qu     196397 E=     -393.7854962384 steps=  443 RMS= 0.92141E-03 Markov E=    -404.2718727     t=   800601.3
Qu     196398 E=     -404.3746267765 steps=  817 RMS= 0.76372E-03 Markov E=    -404.2718727     t=   800604.6
Qu     196399 E=     -383.6155084868 steps=  966 RMS= 0.83842E-03 Markov E=    -404.3746268     t=   800608.7
Qu     196400 E=     -404.2718545873 steps=  701 RMS= 0.84507E-03 Markov E=    -404.3746268     t=   800611.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     196401 E=     -404.2709392619 steps=  500 RMS= 0.91347E-03 Markov E=    -404.2718546     t=   800613.1
Qu     196402 E=     -397.5588316592 steps=  484 RMS= 0.63918E-03 Markov E=    -404.2709393     t=   800614.7
Qu     196403 E=     -386.3589809880 steps=  984 RMS= 0.92325E-03 Markov E=    -404.2709393     t=   800618.9
Qu     196404 E=     -403.5105113686 steps=  886 RMS= 0.86313E-03 Markov E=    -404.2709393     t=   800622.5
Qu     196405 E=     -392.6301781786 steps=  565 RMS= 0.83224E-03 Markov E=    -403.5105114     t=   800624.5
Qu     196406 E=     -404.2709452516 steps=  431 RMS= 0.67892E-03 Markov E=    -403.5105114     t=   800625.8
Qu     196407 E=     -389.6813423876 steps=  704 RMS= 0.70699E-03 Markov E=    -404.2709453     t=   800628.5
Qu     196408 E=     -400.1500779694 steps=  416 RMS= 0.99417E-03 Markov E=    -404.2709453     t=   800629.7
Qu     196409 E=     -392.4636638795 steps=  469 RMS= 0.93595E-03 Markov E=    -404.2709453     t=   800631.2
Qu     196410 E=     -392.9163351087 steps=  585 RMS= 0.89470E-03 Markov E=    -404.2709453     t=   800633.2
Qu     196411 E=     -403.0377114654 steps=  389 RMS= 0.93315E-03 Markov E=    -404.2709453     t=   800634.3
Qu     196412 E=     -394.4808946447 steps=  879 RMS= 0.87302E-03 Markov E=    -404.2709453     t=   800638.0
Qu     196413 E=     -385.9351969720 steps=  816 RMS= 0.92705E-03 Markov E=    -404.2709453     t=   800641.2
Qu     196414 E=     -391.8506404566 steps=  529 RMS= 0.94224E-03 Markov E=    -404.2709453     t=   800643.0
Qu     196415 E=     -390.4753803058 steps=  546 RMS= 0.97781E-03 Markov E=    -404.2709453     t=   800644.9
Qu     196416 E=     -391.6269622598 steps=  786 RMS= 0.78714E-03 Markov E=    -404.2709453     t=   800648.1
Qu     196417 E=     -393.8418448763 steps=  567 RMS= 0.90678E-03 Markov E=    -404.2709453     t=   800650.2
Qu     196418 E=     -394.6903449980 steps=  655 RMS= 0.95229E-03 Markov E=    -404.2709453     t=   800652.7
Qu     196419 E=     -389.0017062546 steps=  811 RMS= 0.59373E-03 Markov E=    -404.2709453     t=   800655.8
Qu     196420 E=     -404.2741883038 steps=  973 RMS= 0.90090E-03 Markov E=    -404.2709453     t=   800659.9
Qu     196421 E=     -399.6619783500 steps=  452 RMS= 0.69158E-03 Markov E=    -404.2741883     t=   800661.3
Qu     196422 E=     -405.4052518123 steps=  682 RMS= 0.82745E-03 Markov E=    -404.2741883     t=   800664.0
Qu     196423 E=     -405.4052522608 steps=  345 RMS= 0.90643E-03 Markov E=    -405.4052518     t=   800664.9
Qu     196424 E=     -393.6705267691 steps=  487 RMS= 0.97650E-03 Markov E=    -405.4052523     t=   800666.5
Qu     196425 E=     -401.7133907578 steps=  476 RMS= 0.67045E-03 Markov E=    -405.4052523     t=   800668.0
Qu     196426 E=     -381.0124751735 steps=  912 RMS= 0.75142E-03 Markov E=    -405.4052523     t=   800671.7
Qu     196427 E=     -400.3211384293 steps=  496 RMS= 0.79748E-03 Markov E=    -405.4052523     t=   800673.3
Qu     196428 E=     -403.0172414535 steps=  947 RMS= 0.95567E-03 Markov E=    -405.4052523     t=   800677.4
Qu     196429 E=     -397.6034866547 steps=  450 RMS= 0.97666E-03 Markov E=    -405.4052523     t=   800678.8
Qu     196430 E=     -385.2452061704 steps=  844 RMS= 0.85672E-03 Markov E=    -405.4052523     t=   800682.2
Qu     196431 E=     -389.2891813668 steps=  788 RMS= 0.96710E-03 Markov E=    -405.4052523     t=   800685.3
Qu     196432 E=     -405.4052536446 steps=  579 RMS= 0.94245E-03 Markov E=    -405.4052523     t=   800687.4
Qu     196433 E=     -388.4784956983 steps=  755 RMS= 0.81597E-03 Markov E=    -405.4052536     t=   800690.4
Qu     196434 E=     -403.0172348463 steps=  581 RMS= 0.63779E-03 Markov E=    -405.4052536     t=   800692.5
Qu     196435 E=     -392.4440596325 steps=  574 RMS= 0.90110E-03 Markov E=    -403.0172348     t=   800694.6
Qu     196436 E=     -395.4609400883 steps=  752 RMS= 0.97798E-03 Markov E=    -403.0172348     t=   800697.5
Qu     196437 E=     -394.5769922036 steps=  549 RMS= 0.87264E-03 Markov E=    -403.0172348     t=   800699.4
Qu     196438 E=     -401.8569156240 steps=  408 RMS= 0.99045E-03 Markov E=    -403.0172348     t=   800700.6
Qu     196439 E=     -392.0161124027 steps=  676 RMS= 0.82492E-03 Markov E=    -401.8569156     t=   800703.3
Qu     196440 E=     -379.1751807629 steps=  634 RMS= 0.96543E-03 Markov E=    -401.8569156     t=   800705.7
Qu     196441 E=     -401.8569143461 steps=  375 RMS= 0.94086E-03 Markov E=    -401.8569156     t=   800706.7
Qu     196442 E=     -394.9277637646 steps=  696 RMS= 0.89491E-03 Markov E=    -401.8569143     t=   800709.4
Qu     196443 E=     -405.4682996011 steps=  481 RMS= 0.76189E-03 Markov E=    -401.8569143     t=   800710.9
Qu     196444 E=     -391.9029878939 steps=  653 RMS= 0.98940E-03 Markov E=    -405.4682996     t=   800713.3
Qu     196445 E=     -405.4052509159 steps=  415 RMS= 0.91563E-03 Markov E=    -405.4682996     t=   800714.6
Qu     196446 E=     2107.1397267577 steps=  864 RMS= 0.79221E-03 Markov E=    -405.4682996     t=   800718.2
Qu     196447 E=     -388.6244250535 steps=  893 RMS= 0.91201E-03 Markov E=    -405.4682996     t=   800721.8
WARNING - Quench  196448  did not converge
Qu     196448 E=  1063711.9790100920 steps=10000 RMS= 0.64596     Markov E=    -405.4682996     t=   800768.4
Qu     196449 E=     -387.0543374847 steps=  662 RMS= 0.58025E-03 Markov E=    -405.4682996     t=   800770.5
Qu     196450 E=     -392.2998403164 steps=  452 RMS= 0.85133E-03 Markov E=    -405.4682996     t=   800771.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     196451 E=     -402.0562404745 steps=  465 RMS= 0.99263E-03 Markov E=    -405.4682996     t=   800773.0
Qu     196452 E=     -386.3597670634 steps=  577 RMS= 0.82170E-03 Markov E=    -402.0562405     t=   800774.7
Qu     196453 E=     -387.5454010501 steps=  676 RMS= 0.91537E-03 Markov E=    -402.0562405     t=   800776.9
Qu     196454 E=     -400.4253957821 steps=  455 RMS= 0.78507E-03 Markov E=    -402.0562405     t=   800778.2
Qu     196455 E=     -402.0562386524 steps=  394 RMS= 0.97758E-03 Markov E=    -402.0562405     t=   800779.2
Qu     196456 E=     -400.8098415212 steps=  688 RMS= 0.96379E-03 Markov E=    -402.0562387     t=   800781.5
Qu     196457 E=     -386.4306337416 steps=  675 RMS= 0.84304E-03 Markov E=    -400.8098415     t=   800783.6
Qu     196458 E=     -399.0430149223 steps=  678 RMS= 0.72634E-03 Markov E=    -400.8098415     t=   800785.9
Qu     196459 E=     -387.1790207147 steps=  543 RMS= 0.73195E-03 Markov E=    -400.8098415     t=   800787.4
Qu     196460 E=     -391.8118485191 steps=  576 RMS= 0.96681E-03 Markov E=    -400.8098415     t=   800789.1
Qu     196461 E=     3285.4863762108 steps=  669 RMS= 0.74717E-03 Markov E=    -400.8098415     t=   800791.2
Qu     196462 E=     -390.0951366403 steps= 1205 RMS= 0.90559E-03 Markov E=    -400.8098415     t=   800795.7
Qu     196463 E=     -400.8069491842 steps=  351 RMS= 0.99859E-03 Markov E=    -400.8098415     t=   800796.5
Qu     196464 E=     -400.8069564592 steps=  356 RMS= 0.98030E-03 Markov E=    -400.8069492     t=   800797.4
Qu     196465 E=     -400.8070012130 steps=  440 RMS= 0.73356E-03 Markov E=    -400.8069565     t=   800798.6
Qu     196466 E=     -393.9068145816 steps=  710 RMS= 0.90483E-03 Markov E=    -400.8070012     t=   800800.9
Qu     196467 E=     -397.6466608497 steps=  822 RMS= 0.49461E-03 Markov E=    -400.8070012     t=   800803.6
Qu     196468 E=     -386.5583821816 steps=  887 RMS= 0.86172E-03 Markov E=    -400.8070012     t=   800806.6
Qu     196469 E=     -400.8069916881 steps=  404 RMS= 0.67664E-03 Markov E=    -400.8070012     t=   800807.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196470  did not converge
Qu     196470 E=   407367.8176693977 steps= 5580 RMS= 0.61214E-02 Markov E=    -400.8069917     t=   800832.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196471  did not converge
Qu     196471 E=   971344.0023058460 steps= 9323 RMS= 0.80428E-02 Markov E=    -400.8069917     t=   800873.4
Qu     196472 E=     -380.5247241151 steps=  635 RMS= 0.91161E-03 Markov E=    -400.8069917     t=   800875.3
Qu     196473 E=     -400.8099188005 steps=  579 RMS= 0.97481E-03 Markov E=    -400.8069917     t=   800877.1
Qu     196474 E=     -400.8162673874 steps=  585 RMS= 0.88315E-03 Markov E=    -400.8099188     t=   800878.9
Qu     196475 E=     -389.5587028308 steps=  533 RMS= 0.95333E-03 Markov E=    -400.8162674     t=   800880.5
Qu     196476 E=     -386.0112703652 steps=  496 RMS= 0.98406E-03 Markov E=    -400.8162674     t=   800881.9
Qu     196477 E=     -400.8077778553 steps=  695 RMS= 0.81062E-03 Markov E=    -400.8162674     t=   800884.1
Qu     196478 E=     -400.8797622130 steps=  738 RMS= 0.91108E-03 Markov E=    -400.8077779     t=   800886.5
Qu     196479 E=     -400.8070043692 steps=  447 RMS= 0.66095E-03 Markov E=    -400.8797622     t=   800887.7
Qu     196480 E=     -395.2998335307 steps=  575 RMS= 0.96865E-03 Markov E=    -400.8070044     t=   800889.5
Qu     196481 E=     -386.3548776343 steps=  522 RMS= 0.99467E-03 Markov E=    -400.8070044     t=   800891.1
Qu     196482 E=     -398.5023186816 steps=  832 RMS= 0.72451E-03 Markov E=    -400.8070044     t=   800893.9
Qu     196483 E=     -400.7914666072 steps=  702 RMS= 0.92616E-03 Markov E=    -400.8070044     t=   800896.1
Qu     196484 E=     -400.7120937574 steps=  467 RMS= 0.96997E-03 Markov E=    -400.7914666     t=   800897.4
Qu     196485 E=     -400.7120769715 steps=  326 RMS= 0.92820E-03 Markov E=    -400.7120938     t=   800898.2
Qu     196486 E=     -397.7289879995 steps= 1311 RMS= 0.81576E-03 Markov E=    -400.7120770     t=   800903.0
Qu     196487 E=     -397.9125662936 steps=  603 RMS= 0.84373E-03 Markov E=    -400.7120770     t=   800904.9
Qu     196488 E=     -399.2147491471 steps=  375 RMS= 0.69786E-03 Markov E=    -400.7120770     t=   800905.9
Qu     196489 E=     -398.7960804925 steps=  734 RMS= 0.78715E-03 Markov E=    -400.7120770     t=   800908.3
Qu     196490 E=     -388.8204576639 steps=  509 RMS= 0.91997E-03 Markov E=    -400.7120770     t=   800909.7
Qu     196491 E=     -395.5336699478 steps=  853 RMS= 0.68928E-03 Markov E=    -400.7120770     t=   800912.7
Qu     196492 E=     -385.1591637878 steps=  756 RMS= 0.69499E-03 Markov E=    -400.7120770     t=   800915.2
Qu     196493 E=     -401.9888235713 steps=  674 RMS= 0.94025E-03 Markov E=    -400.7120770     t=   800917.4
Qu     196494 E=     -380.9341411285 steps=  636 RMS= 0.74525E-03 Markov E=    -401.9888236     t=   800919.4
Qu     196495 E=     -401.9857616202 steps=  642 RMS= 0.80532E-03 Markov E=    -401.9888236     t=   800921.4
Qu     196496 E=     -397.6637049028 steps=  734 RMS= 0.90401E-03 Markov E=    -401.9857616     t=   800923.7
Qu     196497 E=     -401.9857361767 steps=  473 RMS= 0.74737E-03 Markov E=    -401.9857616     t=   800925.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196498  did not converge
Qu     196498 E=     -387.4117469462 steps=  994 RMS= 0.24593E-01 Markov E=    -401.9857362     t=   800928.5
WARNING - Quench  196499  did not converge
Qu     196499 E=  1063060.7612503540 steps=10000 RMS= 0.71774     Markov E=    -401.9857362     t=   800972.4
Qu     196500 E=     -397.4417358127 steps=  511 RMS= 0.88449E-03 Markov E=    -401.9857362     t=   800973.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     196501 E=     -393.1902598096 steps=  482 RMS= 0.97495E-03 Markov E=    -401.9857362     t=   800975.3
Qu     196502 E=     3283.2603955867 steps=  764 RMS= 0.83864E-03 Markov E=    -401.9857362     t=   800977.9
Qu     196503 E=     -401.9857435170 steps=  468 RMS= 0.99629E-03 Markov E=    -401.9857362     t=   800979.2
Qu     196504 E=     -401.9857313157 steps=  402 RMS= 0.99842E-03 Markov E=    -401.9857435     t=   800980.2
Qu     196505 E=     -400.9819516815 steps=  434 RMS= 0.96792E-03 Markov E=    -401.9857313     t=   800981.4
Qu     196506 E=     -401.9857381576 steps=  511 RMS= 0.95665E-03 Markov E=    -401.9857313     t=   800982.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196507  did not converge
Qu     196507 E=   407361.5852788446 steps= 4880 RMS= 0.59379E-02 Markov E=    -401.9857382     t=   801005.0
Qu     196508 E=     -395.6684098872 steps=  431 RMS= 0.79048E-03 Markov E=    -401.9857382     t=   801006.1
Qu     196509 E=     -389.4384722908 steps=  641 RMS= 0.64563E-03 Markov E=    -401.9857382     t=   801008.2
Qu     196510 E=     -389.3623918686 steps=  397 RMS= 0.78406E-03 Markov E=    -401.9857382     t=   801009.2
Qu     196511 E=     -401.9857567194 steps=  513 RMS= 0.92181E-03 Markov E=    -401.9857382     t=   801010.7
Qu     196512 E=     -401.9857528360 steps=  399 RMS= 0.99395E-03 Markov E=    -401.9857567     t=   801011.7
Qu     196513 E=     -388.2150506376 steps=  910 RMS= 0.69332E-03 Markov E=    -401.9857528     t=   801014.7
Qu     196514 E=     -401.9865308567 steps=  487 RMS= 0.90346E-03 Markov E=    -401.9857528     t=   801016.1
Qu     196515 E=     -401.2626094536 steps=  545 RMS= 0.95253E-03 Markov E=    -401.9865309     t=   801017.8
Qu     196516 E=     -397.2136132878 steps=  419 RMS= 0.85658E-03 Markov E=    -401.2626095     t=   801018.9
Qu     196517 E=     -393.4886163569 steps=  973 RMS= 0.90766E-03 Markov E=    -401.2626095     t=   801022.3
Qu     196518 E=     -390.9607156464 steps=  643 RMS= 0.94116E-03 Markov E=    -401.2626095     t=   801024.3
Qu     196519 E=     -398.3922236071 steps=  427 RMS= 0.92695E-03 Markov E=    -401.2626095     t=   801025.5
Qu     196520 E=     -399.6399446483 steps=  713 RMS= 0.95087E-03 Markov E=    -398.3922236     t=   801027.9
Qu     196521 E=     -383.0814358310 steps=  567 RMS= 0.85220E-03 Markov E=    -399.6399446     t=   801029.6
Qu     196522 E=     -397.3038454891 steps=  726 RMS= 0.75048E-03 Markov E=    -399.6399446     t=   801032.0
Qu     196523 E=     -401.2618722593 steps=  864 RMS= 0.79753E-03 Markov E=    -399.6399446     t=   801035.1
Qu     196524 E=     -382.2307066798 steps=  724 RMS= 0.83855E-03 Markov E=    -401.2618723     t=   801037.3
Qu     196525 E=     -401.1808678403 steps=  794 RMS= 0.79502E-03 Markov E=    -401.2618723     t=   801040.1
Qu     196526 E=     -401.7578719154 steps=  517 RMS= 0.83312E-03 Markov E=    -401.1808678     t=   801041.6
Qu     196527 E=     -391.5218160455 steps=  405 RMS= 0.59868E-03 Markov E=    -401.7578719     t=   801042.7
Qu     196528 E=     -398.5580194375 steps=  328 RMS= 0.88579E-03 Markov E=    -401.7578719     t=   801043.5
Qu     196529 E=     -386.6384909771 steps=  823 RMS= 0.89022E-03 Markov E=    -401.7578719     t=   801046.3
Qu     196530 E=     -389.3173567534 steps=  472 RMS= 0.72204E-03 Markov E=    -401.7578719     t=   801047.6
Qu     196531 E=     -385.2813227967 steps=  578 RMS= 0.96177E-03 Markov E=    -401.7578719     t=   801049.4
Qu     196532 E=     -399.1594835164 steps=  645 RMS= 0.88803E-03 Markov E=    -401.7578719     t=   801051.5
Qu     196533 E=     -397.2796862531 steps=  435 RMS= 0.69798E-03 Markov E=    -401.7578719     t=   801052.8
Qu     196534 E=     -396.2742712384 steps=  636 RMS= 0.95703E-03 Markov E=    -401.7578719     t=   801054.9
Qu     196535 E=     -399.4483054984 steps=  720 RMS= 0.70925E-03 Markov E=    -401.7578719     t=   801057.3
Qu     196536 E=     -400.9263116992 steps=  338 RMS= 0.98413E-03 Markov E=    -401.7578719     t=   801058.2
Qu     196537 E=     -386.9984024736 steps=  788 RMS= 0.85360E-03 Markov E=    -400.9263117     t=   801060.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196538  did not converge
Qu     196538 E=   974528.2822819430 steps= 8371 RMS= 0.12447E-01 Markov E=    -400.9263117     t=   801098.7
Qu     196539 E=     -400.9263138050 steps=  434 RMS= 0.96252E-03 Markov E=    -400.9263117     t=   801099.9
Qu     196540 E=     -388.9093478857 steps=  467 RMS= 0.88981E-03 Markov E=    -400.9263138     t=   801101.2
Qu     196541 E=     -401.7578359297 steps=  388 RMS= 0.97254E-03 Markov E=    -400.9263138     t=   801102.2
Qu     196542 E=     -382.8195434112 steps=  579 RMS= 0.82723E-03 Markov E=    -401.7578359     t=   801104.0
Qu     196543 E=     -399.1594837286 steps=  618 RMS= 0.97655E-03 Markov E=    -401.7578359     t=   801106.0
Qu     196544 E=     -384.4618594941 steps=  408 RMS= 0.92629E-03 Markov E=    -399.1594837     t=   801107.1
Qu     196545 E=     -399.1664677870 steps=  627 RMS= 0.72008E-03 Markov E=    -399.1594837     t=   801109.1
Qu     196546 E=     -399.1594774949 steps=  494 RMS= 0.78250E-03 Markov E=    -399.1664678     t=   801110.5
Qu     196547 E=     -383.3455659593 steps=  710 RMS= 0.99708E-03 Markov E=    -399.1594775     t=   801112.8
Qu     196548 E=     -398.7441711345 steps=  477 RMS= 0.99928E-03 Markov E=    -399.1594775     t=   801114.2
Qu     196549 E=     -368.0316094197 steps=  585 RMS= 0.99348E-03 Markov E=    -398.7441711     t=   801116.0
Qu     196550 E=     -386.1125080215 steps=  900 RMS= 0.92449E-03 Markov E=    -398.7441711     t=   801119.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     196551 E=     -398.7440256030 steps=  421 RMS= 0.96027E-03 Markov E=    -398.7441711     t=   801120.1
Qu     196552 E=     -376.2071936412 steps= 1025 RMS= 0.84395E-03 Markov E=    -398.7440256     t=   801123.8
Qu     196553 E=     -398.7441966683 steps=  470 RMS= 0.79494E-03 Markov E=    -398.7440256     t=   801125.2
Qu     196554 E=     -395.7072552375 steps=  790 RMS= 0.96163E-03 Markov E=    -398.7441967     t=   801127.8
Qu     196555 E=     -390.1032023798 steps=  805 RMS= 0.92349E-03 Markov E=    -395.7072552     t=   801130.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196556  did not converge
Qu     196556 E=     -379.7007053663 steps=  992 RMS= 0.62267E-02 Markov E=    -395.7072552     t=   801134.1
Qu     196557 E=     -381.9406838215 steps= 1106 RMS= 0.86205E-03 Markov E=    -395.7072552     t=   801138.1
Qu     196558 E=     -390.8071659529 steps=  422 RMS= 0.96609E-03 Markov E=    -395.7072552     t=   801139.3
Qu     196559 E=     -389.7829051124 steps=  582 RMS= 0.85749E-03 Markov E=    -395.7072552     t=   801141.0
Qu     196560 E=     -386.1810534698 steps=  603 RMS= 0.97640E-03 Markov E=    -389.7829051     t=   801142.9
Qu     196561 E=     -386.4833332900 steps=  747 RMS= 0.92763E-03 Markov E=    -389.7829051     t=   801145.4
Qu     196562 E=     -383.3953048577 steps=  465 RMS= 0.95875E-03 Markov E=    -389.7829051     t=   801146.7
Qu     196563 E=     -384.7400375705 steps= 1006 RMS= 0.82232E-03 Markov E=    -389.7829051     t=   801150.1
Qu     196564 E=     -377.0547925266 steps=  571 RMS= 0.92292E-03 Markov E=    -389.7829051     t=   801151.8
Qu     196565 E=     -383.4801125758 steps=  876 RMS= 0.93724E-03 Markov E=    -389.7829051     t=   801154.8
Qu     196566 E=     -385.4599694898 steps= 1201 RMS= 0.93285E-03 Markov E=    -389.7829051     t=   801159.2
Qu     196567 E=     -389.8029779047 steps=  503 RMS= 0.91378E-03 Markov E=    -389.7829051     t=   801160.6
Qu     196568 E=     -388.4420092002 steps=  638 RMS= 0.86665E-03 Markov E=    -389.8029779     t=   801162.7
Qu     196569 E=     -395.4455762268 steps=  810 RMS= 0.72234E-03 Markov E=    -389.8029779     t=   801165.4
Qu     196570 E=     -393.1236211747 steps=  737 RMS= 0.91764E-03 Markov E=    -395.4455762     t=   801167.8
Qu     196571 E=     -390.8633709560 steps=  522 RMS= 0.77800E-03 Markov E=    -393.1236212     t=   801169.3
Qu     196572 E=     -391.2321665702 steps=  704 RMS= 0.90710E-03 Markov E=    -393.1236212     t=   801171.7
Qu     196573 E=     -392.8413775045 steps=  548 RMS= 0.91337E-03 Markov E=    -393.1236212     t=   801173.3
Qu     196574 E=     -393.5815308684 steps=  492 RMS= 0.99270E-03 Markov E=    -392.8413775     t=   801174.6
Qu     196575 E=     -385.1579635966 steps=  678 RMS= 0.89470E-03 Markov E=    -393.5815309     t=   801176.7
Qu     196576 E=     -393.0715963040 steps=  442 RMS= 0.95813E-03 Markov E=    -393.5815309     t=   801178.0
Qu     196577 E=     -392.0221711845 steps=  560 RMS= 0.94844E-03 Markov E=    -393.0715963     t=   801179.7
Qu     196578 E=     -377.8616348379 steps=  867 RMS= 0.99512E-03 Markov E=    -393.0715963     t=   801182.7
Qu     196579 E=     -396.2189293603 steps=  699 RMS= 0.97681E-03 Markov E=    -393.0715963     t=   801185.1
Qu     196580 E=     -393.3764285542 steps=  951 RMS= 0.70596E-03 Markov E=    -396.2189294     t=   801188.4
Qu     196581 E=     -386.8261696340 steps=  783 RMS= 0.98894E-03 Markov E=    -396.2189294     t=   801190.9
Qu     196582 E=     -385.6096292390 steps=  706 RMS= 0.84116E-03 Markov E=    -396.2189294     t=   801193.2
WARNING - Quench  196583  did not converge
Qu     196583 E=  1697121.2778391440 steps=10000 RMS=  4.6756     Markov E=    -396.2189294     t=   801238.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196584  did not converge
Qu     196584 E=     -391.0124354382 steps=  993 RMS= 0.82692E-01 Markov E=    -396.2189294     t=   801241.9
Qu     196585 E=     -390.2214532967 steps=  549 RMS= 0.84743E-03 Markov E=    -396.2189294     t=   801243.6
Qu     196586 E=     -395.0887051331 steps=  467 RMS= 0.84511E-03 Markov E=    -396.2189294     t=   801245.0
Qu     196587 E=     -393.4733101840 steps=  365 RMS= 0.67993E-03 Markov E=    -395.0887051     t=   801246.0
WARNING - Quench  196588  did not converge
Qu     196588 E=  1063474.2115621990 steps=10000 RMS=  5.8283     Markov E=    -395.0887051     t=   801290.5
Qu     196589 E=     -394.2615471349 steps=  366 RMS= 0.81270E-03 Markov E=    -395.0887051     t=   801291.4
Qu     196590 E=     -391.4589459074 steps=  620 RMS= 0.88903E-03 Markov E=    -394.2615471     t=   801293.5
Qu     196591 E=     -394.2615578496 steps=  435 RMS= 0.70170E-03 Markov E=    -394.2615471     t=   801294.7
Qu     196592 E=     -390.2003739835 steps=  655 RMS= 0.75562E-03 Markov E=    -394.2615578     t=   801296.8
WARNING - Quench  196593  did not converge
Qu     196593 E=   415139.2844984314 steps=10000 RMS= 0.45284     Markov E=    -394.2615578     t=   801341.3
Qu     196594 E=     -383.7016804058 steps=  589 RMS= 0.89410E-03 Markov E=    -394.2615578     t=   801343.1
Qu     196595 E=     -392.1258273001 steps=  504 RMS= 0.89373E-03 Markov E=    -394.2615578     t=   801344.6
Qu     196596 E=     2081.3219682884 steps=  902 RMS= 0.96161E-03 Markov E=    -392.1258273     t=   801347.8
Qu     196597 E=     -394.5710667910 steps= 1107 RMS= 0.71386E-03 Markov E=    -392.1258273     t=   801351.8
Qu     196598 E=     -393.4444250679 steps=  879 RMS= 0.94949E-03 Markov E=    -394.5710668     t=   801354.9
Qu     196599 E=     -389.7420401842 steps=  803 RMS= 0.96556E-03 Markov E=    -393.4444251     t=   801357.6
Qu     196600 E=     -383.3358824737 steps=  962 RMS= 0.81990E-03 Markov E=    -393.4444251     t=   801361.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     196601 E=     -388.9195201799 steps=  730 RMS= 0.77091E-03 Markov E=    -393.4444251     t=   801363.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196602  did not converge
Qu     196602 E=   151399.0163326685 steps=  227 RMS=  222.52     Markov E=    -393.4444251     t=   801365.6
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     196603 E=     -392.9914352781 steps=  756 RMS= 0.95522E-03 Markov E=    -393.4444251     t=   801368.3
Qu     196604 E=     -389.1615673833 steps=  626 RMS= 0.98030E-03 Markov E=    -392.9914353     t=   801370.4
Qu     196605 E=     -381.8837397286 steps=  543 RMS= 0.93398E-03 Markov E=    -392.9914353     t=   801372.0
Qu     196606 E=     -392.9914706106 steps=  563 RMS= 0.90873E-03 Markov E=    -392.9914353     t=   801373.7
Qu     196607 E=     -384.8352579516 steps=  661 RMS= 0.67187E-03 Markov E=    -392.9914706     t=   801376.0
Qu     196608 E=     -385.0351807832 steps=  990 RMS= 0.68860E-03 Markov E=    -392.9914706     t=   801379.5
Qu     196609 E=     -389.1836858194 steps=  487 RMS= 0.86800E-03 Markov E=    -392.9914706     t=   801380.9
Qu     196610 E=     -386.2719260825 steps=  659 RMS= 0.90352E-03 Markov E=    -392.9914706     t=   801383.0
Qu     196611 E=     -392.9914866895 steps=  481 RMS= 0.93771E-03 Markov E=    -392.9914706     t=   801384.4
Qu     196612 E=     -377.6967497991 steps=  717 RMS= 0.59931E-03 Markov E=    -392.9914867     t=   801386.7
Qu     196613 E=     -391.8468553900 steps=  675 RMS= 0.81351E-03 Markov E=    -392.9914867     t=   801388.8
Qu     196614 E=     -386.9080718241 steps=  500 RMS= 0.90895E-03 Markov E=    -391.8468554     t=   801390.2
Qu     196615 E=     -379.2037425982 steps=  937 RMS= 0.96876E-03 Markov E=    -391.8468554     t=   801393.4
Qu     196616 E=     -384.4382598998 steps=  565 RMS= 0.81937E-03 Markov E=    -391.8468554     t=   801395.0
Qu     196617 E=     -387.7844791667 steps=  772 RMS= 0.97354E-03 Markov E=    -391.8468554     t=   801397.5
Qu     196618 E=     -391.9070298838 steps=  612 RMS= 0.99151E-03 Markov E=    -391.8468554     t=   801399.4
Qu     196619 E=     -391.9271369143 steps=  461 RMS= 0.98344E-03 Markov E=    -391.9070299     t=   801400.6
Qu     196620 E=     -383.7942872682 steps=  891 RMS= 0.91849E-03 Markov E=    -391.9271369     t=   801403.6
Qu     196621 E=     -386.4026698052 steps=  487 RMS= 0.92539E-03 Markov E=    -391.9271369     t=   801404.9
Qu     196622 E=     -388.2197718733 steps=  623 RMS= 0.76932E-03 Markov E=    -391.9271369     t=   801406.8
Qu     196623 E=     -383.0990170786 steps=  714 RMS= 0.71719E-03 Markov E=    -391.9271369     t=   801409.1
Qu     196624 E=     -388.9630162500 steps=  467 RMS= 0.90273E-03 Markov E=    -391.9271369     t=   801410.4
Qu     196625 E=     -394.3219171012 steps=  497 RMS= 0.88499E-03 Markov E=    -391.9271369     t=   801411.7
Qu     196626 E=     -377.4994746524 steps=  889 RMS= 0.76793E-03 Markov E=    -394.3219171     t=   801414.6
Qu     196627 E=     -384.8531015737 steps=  573 RMS= 0.98751E-03 Markov E=    -394.3219171     t=   801416.3
Qu     196628 E=     -370.3278043146 steps=  940 RMS= 0.71805E-03 Markov E=    -394.3219171     t=   801419.5
Qu     196629 E=     -388.3856276192 steps=  482 RMS= 0.82767E-03 Markov E=    -394.3219171     t=   801420.9
Qu     196630 E=     -391.3267693821 steps=  881 RMS= 0.70855E-03 Markov E=    -394.3219171     t=   801423.8
Qu     196631 E=     -391.6269830611 steps= 1049 RMS= 0.90389E-03 Markov E=    -394.3219171     t=   801427.4
Qu     196632 E=     -382.1327515147 steps=  734 RMS= 0.89426E-03 Markov E=    -394.3219171     t=   801429.7
newres> Moving current best minimum to position      3 in the AVOID list E=    -411.7740213    
newres> Energy has not improved since step   191631 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     196633 E=     -380.7039276603 steps=  704 RMS= 0.80777E-03 Markov E=    -393.9730061     t=   801433.6
Qu     196634 E=     -388.6032358639 steps=  728 RMS= 0.85544E-03 Markov E=    -393.9730061     t=   801436.0
Qu     196635 E=     -393.8134278276 steps=  635 RMS= 0.95519E-03 Markov E=    -393.9730061     t=   801437.9
Qu     196636 E=     -375.4466561374 steps= 1163 RMS= 0.78020E-03 Markov E=    -393.8134278     t=   801442.1
WARNING - Quench  196637  did not converge
Qu     196637 E=  1455819.8313912410 steps=10000 RMS=  8.8701     Markov E=    -393.8134278     t=   801484.9
Qu     196638 E=     -393.8148329699 steps=  619 RMS= 0.79932E-03 Markov E=    -393.8134278     t=   801486.8
Qu     196639 E=     1937.2947250811 steps=  628 RMS= 0.69769E-03 Markov E=    -393.8148330     t=   801488.7
Qu     196640 E=     -381.9276765801 steps=  952 RMS= 0.92229E-03 Markov E=    -393.8148330     t=   801492.0
Qu     196641 E=     -381.9749150149 steps=  755 RMS= 0.86521E-03 Markov E=    -393.8148330     t=   801494.4
Qu     196642 E=     -389.7413243915 steps=  522 RMS= 0.67773E-03 Markov E=    -393.8148330     t=   801495.9
Qu     196643 E=     -393.8134092969 steps=  438 RMS= 0.97920E-03 Markov E=    -393.8148330     t=   801497.0
Qu     196644 E=     -387.2708157048 steps=  771 RMS= 0.97425E-03 Markov E=    -393.8134093     t=   801499.5
Qu     196645 E=     2981.8840219816 steps=  547 RMS= 0.99930E-03 Markov E=    -393.8134093     t=   801501.1
Qu     196646 E=     -390.6273336566 steps=  390 RMS= 0.95284E-03 Markov E=    -393.8134093     t=   801502.1
Qu     196647 E=     -393.8134213145 steps=  495 RMS= 0.90135E-03 Markov E=    -393.8134093     t=   801503.4
Qu     196648 E=     -391.0743830749 steps=  550 RMS= 0.89921E-03 Markov E=    -393.8134213     t=   801505.0
Qu     196649 E=     -381.3233480748 steps=  636 RMS= 0.99957E-03 Markov E=    -393.8134213     t=   801507.1
Qu     196650 E=     -385.5319866021 steps=  743 RMS= 0.69748E-03 Markov E=    -393.8134213     t=   801509.5
Acceptance ratio for previous     50 steps=  0.2632  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     196651 E=     -390.0701902964 steps=  515 RMS= 0.80036E-03 Markov E=    -393.8134213     t=   801510.9
Qu     196652 E=     -391.0744046649 steps=  638 RMS= 0.77616E-03 Markov E=    -393.8134213     t=   801512.9
Qu     196653 E=     -385.1398770867 steps=  684 RMS= 0.84555E-03 Markov E=    -391.0744047     t=   801515.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196654  did not converge
Qu     196654 E=   147402.5125703902 steps= 5624 RMS= 0.55829E-02 Markov E=    -391.0744047     t=   801538.7
Qu     196655 E=     -386.3329447002 steps= 1023 RMS= 0.71234E-03 Markov E=    -391.0744047     t=   801542.1
Qu     196656 E=     -393.2168949836 steps=  605 RMS= 0.80858E-03 Markov E=    -391.0744047     t=   801544.0
Qu     196657 E=     -387.7474625920 steps=  644 RMS= 0.97030E-03 Markov E=    -393.2168950     t=   801545.9
Qu     196658 E=     -386.1765559146 steps=  544 RMS= 0.83668E-03 Markov E=    -393.2168950     t=   801547.4
Qu     196659 E=     -387.1527317825 steps=  340 RMS= 0.79961E-03 Markov E=    -393.2168950     t=   801548.2
Qu     196660 E=     -387.3400431755 steps=  638 RMS= 0.97323E-03 Markov E=    -393.2168950     t=   801550.2
Qu     196661 E=     -388.6441386396 steps=  518 RMS= 0.80029E-03 Markov E=    -393.2168950     t=   801551.7
Qu     196662 E=     -391.1765803932 steps=  756 RMS= 0.99525E-03 Markov E=    -393.2168950     t=   801554.1
Qu     196663 E=     -390.4745025224 steps=  720 RMS= 0.98752E-03 Markov E=    -393.2168950     t=   801556.4
Qu     196664 E=     -393.8134084631 steps=  513 RMS= 0.65682E-03 Markov E=    -393.2168950     t=   801557.9
Qu     196665 E=     -392.7371642475 steps=  907 RMS= 0.55995E-03 Markov E=    -393.8134085     t=   801560.9
Qu     196666 E=     -392.7371468245 steps=  471 RMS= 0.97547E-03 Markov E=    -392.7371642     t=   801562.2
Qu     196667 E=     -392.7371633045 steps=  448 RMS= 0.66826E-03 Markov E=    -392.7371468     t=   801563.3
Qu     196668 E=     -384.0381944356 steps=  653 RMS= 0.85108E-03 Markov E=    -392.7371633     t=   801565.4
Qu     196669 E=     -384.2692603360 steps=  471 RMS= 0.87269E-03 Markov E=    -392.7371633     t=   801566.7
Qu     196670 E=     -392.7371758559 steps=  942 RMS= 0.91643E-03 Markov E=    -392.7371633     t=   801569.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196671  did not converge
Qu     196671 E=   930711.3086859598 steps= 6390 RMS= 0.17823E-01 Markov E=    -392.7371759     t=   801597.4
Qu     196672 E=     -378.7967917176 steps= 1026 RMS= 0.93508E-03 Markov E=    -392.7371759     t=   801601.0
Qu     196673 E=     -389.1773372791 steps=  730 RMS= 0.93999E-03 Markov E=    -392.7371759     t=   801603.4
Qu     196674 E=     -392.7371138092 steps=  412 RMS= 0.93845E-03 Markov E=    -392.7371759     t=   801604.4
Qu     196675 E=     -394.9259519739 steps=  471 RMS= 0.94212E-03 Markov E=    -392.7371138     t=   801605.7
Qu     196676 E=     -394.9259542124 steps=  421 RMS= 0.99881E-03 Markov E=    -394.9259520     t=   801606.7
Qu     196677 E=     -384.0168464085 steps=  709 RMS= 0.71872E-03 Markov E=    -394.9259542     t=   801609.0
Qu     196678 E=     -386.8272627466 steps=  838 RMS= 0.46007E-03 Markov E=    -394.9259542     t=   801611.8
Qu     196679 E=     -389.1571244148 steps=  623 RMS= 0.97196E-03 Markov E=    -394.9259542     t=   801613.7
Qu     196680 E=     -377.1042936946 steps=  524 RMS= 0.97271E-03 Markov E=    -394.9259542     t=   801615.1
Qu     196681 E=     -377.4479161078 steps=  706 RMS= 0.88416E-03 Markov E=    -394.9259542     t=   801617.3
Qu     196682 E=     -389.2053025144 steps=  963 RMS= 0.83610E-03 Markov E=    -394.9259542     t=   801620.6
Qu     196683 E=     -394.5305872088 steps=  581 RMS= 0.88512E-03 Markov E=    -394.9259542     t=   801622.2
Qu     196684 E=     -385.9118505066 steps=  781 RMS= 0.41759E-03 Markov E=    -394.5305872     t=   801624.7
Qu     196685 E=     -383.6194331653 steps=  820 RMS= 0.71510E-03 Markov E=    -394.5305872     t=   801627.5
Qu     196686 E=     -391.0441868432 steps=  525 RMS= 0.94440E-03 Markov E=    -394.5305872     t=   801628.9
Qu     196687 E=     -393.3037590614 steps=  654 RMS= 0.98926E-03 Markov E=    -394.5305872     t=   801630.9
Qu     196688 E=     -384.1136933586 steps=  761 RMS= 0.85760E-03 Markov E=    -394.5305872     t=   801633.3
Qu     196689 E=     -388.1781136221 steps=  732 RMS= 0.77165E-03 Markov E=    -394.5305872     t=   801635.7
Qu     196690 E=     -394.5305888596 steps=  502 RMS= 0.98067E-03 Markov E=    -394.5305872     t=   801637.1
Qu     196691 E=     -391.8915832646 steps=  442 RMS= 0.81126E-03 Markov E=    -394.5305889     t=   801638.2
Qu     196692 E=     -395.8468836583 steps=  607 RMS= 0.96720E-03 Markov E=    -391.8915833     t=   801640.0
Qu     196693 E=     -391.0441833990 steps=  549 RMS= 0.92556E-03 Markov E=    -395.8468837     t=   801641.6
Qu     196694 E=     -390.4101032567 steps=  750 RMS= 0.90875E-03 Markov E=    -395.8468837     t=   801644.0
Qu     196695 E=     -391.2759929018 steps=  744 RMS= 0.78589E-03 Markov E=    -395.8468837     t=   801646.3
Qu     196696 E=     -394.9259454896 steps=  500 RMS= 0.96058E-03 Markov E=    -395.8468837     t=   801647.7
Qu     196697 E=     -394.5305822079 steps=  718 RMS= 0.84889E-03 Markov E=    -394.9259455     t=   801649.9
Qu     196698 E=     -395.8421152483 steps=  541 RMS= 0.98815E-03 Markov E=    -394.5305822     t=   801651.5
Qu     196699 E=     -388.5107023289 steps=  754 RMS= 0.99215E-03 Markov E=    -395.8421152     t=   801653.8
Qu     196700 E=     -393.7098622927 steps=  494 RMS= 0.96146E-03 Markov E=    -395.8421152     t=   801655.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     196701 E=     -391.3006051662 steps=  450 RMS= 0.94723E-03 Markov E=    -395.8421152     t=   801656.4
Qu     196702 E=     -386.6148199856 steps=  631 RMS= 0.94160E-03 Markov E=    -395.8421152     t=   801658.3
Qu     196703 E=     -391.3181960066 steps=  473 RMS= 0.97911E-03 Markov E=    -395.8421152     t=   801659.6
Qu     196704 E=     -387.3270548448 steps=  587 RMS= 0.83790E-03 Markov E=    -395.8421152     t=   801661.3
Qu     196705 E=     -395.1716375939 steps=  758 RMS= 0.94623E-03 Markov E=    -395.8421152     t=   801663.7
Qu     196706 E=     -395.1695314296 steps=  588 RMS= 0.99070E-03 Markov E=    -395.1716376     t=   801665.4
Qu     196707 E=     -392.6402872729 steps=  540 RMS= 0.95790E-03 Markov E=    -395.1695314     t=   801666.9
Qu     196708 E=     -384.3896358127 steps=  807 RMS= 0.98549E-03 Markov E=    -395.1695314     t=   801669.5
Qu     196709 E=     -384.8033163637 steps=  662 RMS= 0.91740E-03 Markov E=    -395.1695314     t=   801671.6
Qu     196710 E=     -392.1018991491 steps=  830 RMS= 0.85476E-03 Markov E=    -395.1695314     t=   801674.3
Qu     196711 E=     -393.4502345415 steps=  510 RMS= 0.86657E-03 Markov E=    -395.1695314     t=   801675.7
Qu     196712 E=     -391.4729671870 steps=  645 RMS= 0.83439E-03 Markov E=    -395.1695314     t=   801677.7
Qu     196713 E=     -391.4301886528 steps=  549 RMS= 0.91686E-03 Markov E=    -395.1695314     t=   801679.2
Qu     196714 E=     -382.7800943716 steps= 1108 RMS= 0.80501E-03 Markov E=    -395.1695314     t=   801683.0
Qu     196715 E=     -388.1947222615 steps=  730 RMS= 0.97604E-03 Markov E=    -395.1695314     t=   801685.3
Qu     196716 E=     -392.4078434249 steps=  689 RMS= 0.89975E-03 Markov E=    -395.1695314     t=   801687.4
Qu     196717 E=     -393.1385538476 steps=  610 RMS= 0.97140E-03 Markov E=    -392.4078434     t=   801689.2
Qu     196718 E=     -392.4745590483 steps=  975 RMS= 0.91106E-03 Markov E=    -393.1385538     t=   801692.5
Qu     196719 E=     -388.5704785336 steps=  755 RMS= 0.56432E-03 Markov E=    -392.4745590     t=   801694.9
Qu     196720 E=     -382.1275331982 steps= 1176 RMS= 0.87501E-03 Markov E=    -388.5704785     t=   801699.0
Qu     196721 E=     -393.8845395348 steps=  938 RMS= 0.98353E-03 Markov E=    -388.5704785     t=   801702.1
Qu     196722 E=     -390.2522784133 steps=  720 RMS= 0.83398E-03 Markov E=    -393.8845395     t=   801704.4
Qu     196723 E=     -389.9059880300 steps=  495 RMS= 0.93956E-03 Markov E=    -393.8845395     t=   801705.7
Qu     196724 E=     -397.9034482896 steps=  960 RMS= 0.77612E-03 Markov E=    -393.8845395     t=   801709.0
Qu     196725 E=     -397.9035665976 steps=  765 RMS= 0.97990E-03 Markov E=    -397.9034483     t=   801711.4
Qu     196726 E=     -397.9035633464 steps=  630 RMS= 0.99391E-03 Markov E=    -397.9035666     t=   801713.3
Qu     196727 E=     -390.6623455260 steps=  748 RMS= 0.75378E-03 Markov E=    -397.9035633     t=   801715.7
Qu     196728 E=     -397.9035167461 steps=  740 RMS= 0.96484E-03 Markov E=    -397.9035633     t=   801718.0
Qu     196729 E=     3291.3581391797 steps=  845 RMS= 0.74174E-03 Markov E=    -397.9035167     t=   801720.8
Qu     196730 E=     -392.2837339773 steps=  683 RMS= 0.98870E-03 Markov E=    -397.9035167     t=   801723.0
Qu     196731 E=     -391.6164213496 steps=  747 RMS= 0.97329E-03 Markov E=    -397.9035167     t=   801725.3
Qu     196732 E=     -388.5156993776 steps=  639 RMS= 0.94368E-03 Markov E=    -397.9035167     t=   801727.2
Qu     196733 E=     -397.9034727611 steps=  500 RMS= 0.88683E-03 Markov E=    -397.9035167     t=   801728.6
Qu     196734 E=     -393.4287859211 steps=  499 RMS= 0.87101E-03 Markov E=    -397.9034728     t=   801729.9
Qu     196735 E=     -397.9034922299 steps=  443 RMS= 0.76053E-03 Markov E=    -397.9034728     t=   801731.0
Qu     196736 E=     -390.6615966280 steps=  636 RMS= 0.91180E-03 Markov E=    -397.9034922     t=   801732.9
Qu     196737 E=     -395.4951232953 steps=  725 RMS= 0.81597E-03 Markov E=    -397.9034922     t=   801735.2
Qu     196738 E=     -394.6788351328 steps=  654 RMS= 0.96173E-03 Markov E=    -397.9034922     t=   801737.1
Qu     196739 E=     -390.0721554760 steps=  748 RMS= 0.96924E-03 Markov E=    -397.9034922     t=   801739.5
Qu     196740 E=     -388.9521513260 steps=  634 RMS= 0.86151E-03 Markov E=    -397.9034922     t=   801741.4
Qu     196741 E=     -390.6642347439 steps=  910 RMS= 0.92919E-03 Markov E=    -397.9034922     t=   801744.4
Qu     196742 E=     -397.9035416272 steps=  714 RMS= 0.89059E-03 Markov E=    -397.9034922     t=   801746.6
Qu     196743 E=     -396.5311134295 steps=  910 RMS= 0.89507E-03 Markov E=    -397.9035416     t=   801749.5
Qu     196744 E=     -397.8874426369 steps=  745 RMS= 0.96727E-03 Markov E=    -397.9035416     t=   801752.0
Qu     196745 E=     -397.4384196598 steps=  809 RMS= 0.87021E-03 Markov E=    -397.8874426     t=   801754.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196746  did not converge
Qu     196746 E=   403043.5137758623 steps= 8128 RMS= 0.10119E-01 Markov E=    -397.4384197     t=   801790.3
Qu     196747 E=     -381.3357617075 steps=  994 RMS= 0.74147E-03 Markov E=    -397.4384197     t=   801793.8
Qu     196748 E=     -390.9770184055 steps=  818 RMS= 0.89199E-03 Markov E=    -397.4384197     t=   801796.5
Qu     196749 E=     -396.1832945056 steps=  657 RMS= 0.76927E-03 Markov E=    -397.4384197     t=   801798.6
WARNING - Quench  196750  did not converge
Qu     196750 E=  1015884.0903233330 steps=10000 RMS=  3.7779     Markov E=    -397.4384197     t=   801842.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     196751 E=     -383.4766354423 steps=  580 RMS= 0.91681E-03 Markov E=    -397.4384197     t=   801844.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196752  did not converge
Qu     196752 E=     -380.9033946852 steps=  993 RMS= 0.34663E-01 Markov E=    -397.4384197     t=   801847.7
Qu     196753 E=     -395.7767517485 steps=  455 RMS= 0.93103E-03 Markov E=    -397.4384197     t=   801848.9
Qu     196754 E=     -399.6531094077 steps=  952 RMS= 0.66495E-03 Markov E=    -397.4384197     t=   801852.3
Qu     196755 E=     -396.4908518736 steps=  579 RMS= 0.84993E-03 Markov E=    -399.6531094     t=   801854.1
Qu     196756 E=     -395.7251681089 steps=  777 RMS= 0.59604E-03 Markov E=    -399.6531094     t=   801856.7
Qu     196757 E=     -385.4382833027 steps=  903 RMS= 0.92115E-03 Markov E=    -395.7251681     t=   801859.7
Qu     196758 E=     -388.9310740503 steps=  529 RMS= 0.85885E-03 Markov E=    -395.7251681     t=   801861.3
Qu     196759 E=     -397.1151873507 steps=  968 RMS= 0.96279E-03 Markov E=    -395.7251681     t=   801864.7
Qu     196760 E=     -394.0306240163 steps=  893 RMS= 0.60586E-03 Markov E=    -397.1151874     t=   801867.7
Qu     196761 E=     -375.8079699520 steps=  852 RMS= 0.86992E-03 Markov E=    -397.1151874     t=   801870.6
WARNING - Quench  196762  did not converge
Qu     196762 E=   924616.9548787632 steps=10000 RMS=  5.4346     Markov E=    -397.1151874     t=   801912.9
Qu     196763 E=     -397.0527263189 steps=  735 RMS= 0.60064E-03 Markov E=    -397.1151874     t=   801915.3
Qu     196764 E=     -396.1196743579 steps=  618 RMS= 0.80286E-03 Markov E=    -397.0527263     t=   801917.2
Qu     196765 E=     -381.2502302469 steps=  735 RMS= 0.93716E-03 Markov E=    -396.1196744     t=   801919.6
Qu     196766 E=     -396.1194046043 steps=  475 RMS= 0.85573E-03 Markov E=    -396.1196744     t=   801920.9
Qu     196767 E=     -399.1159190916 steps=  963 RMS= 0.96750E-03 Markov E=    -396.1194046     t=   801924.2
WARNING - Quench  196768  did not converge
Qu     196768 E=   974793.7105790856 steps=10000 RMS=  6.4398     Markov E=    -399.1159191     t=   801969.0
Qu     196769 E=     -392.7658705376 steps=  818 RMS= 0.99970E-03 Markov E=    -399.1159191     t=   801971.8
Qu     196770 E=     -392.1716473971 steps=  643 RMS= 0.97897E-03 Markov E=    -399.1159191     t=   801973.9
Qu     196771 E=     -389.6988109625 steps=  726 RMS= 0.64816E-03 Markov E=    -399.1159191     t=   801976.3
Qu     196772 E=     -395.2770772787 steps=  520 RMS= 0.82173E-03 Markov E=    -399.1159191     t=   801977.8
WARNING - Quench  196773  did not converge
Qu     196773 E=  1066001.4459377650 steps=10000 RMS=  1.4882     Markov E=    -399.1159191     t=   802021.4
Qu     196774 E=     -397.3451007904 steps=  473 RMS= 0.84869E-03 Markov E=    -399.1159191     t=   802022.7
Qu     196775 E=     -398.3035478873 steps=  687 RMS= 0.95309E-03 Markov E=    -399.1159191     t=   802025.0
Qu     196776 E=     -399.0035191574 steps=  508 RMS= 0.99565E-03 Markov E=    -399.1159191     t=   802026.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196777  did not converge
Qu     196777 E=   555668.9413529185 steps= 7966 RMS= 0.57212E-02 Markov E=    -399.0035192     t=   802061.8
Qu     196778 E=     -399.0035196059 steps=  485 RMS= 0.92879E-03 Markov E=    -399.0035192     t=   802063.3
Qu     196779 E=     -399.4960584745 steps=  928 RMS= 0.72435E-03 Markov E=    -399.0035196     t=   802066.5
Qu     196780 E=     -399.2188478963 steps=  669 RMS= 0.91545E-03 Markov E=    -399.4960585     t=   802068.7
Qu     196781 E=     -399.2157234338 steps=  486 RMS= 0.92497E-03 Markov E=    -399.2188479     t=   802070.1
Qu     196782 E=     -381.5287231810 steps=  733 RMS= 0.87856E-03 Markov E=    -399.2157234     t=   802072.5
Qu     196783 E=     2980.6589684135 steps=  939 RMS= 0.92957E-03 Markov E=    -399.2157234     t=   802075.7
Qu     196784 E=     -399.6893761987 steps=  479 RMS= 0.80929E-03 Markov E=    -399.2157234     t=   802077.1
Qu     196785 E=     -395.1091570689 steps=  988 RMS= 0.54042E-03 Markov E=    -399.6893762     t=   802080.6
Qu     196786 E=     -399.6891004742 steps=  427 RMS= 0.96208E-03 Markov E=    -399.6893762     t=   802081.8
Qu     196787 E=     -384.3701003266 steps=  545 RMS= 0.96159E-03 Markov E=    -399.6891005     t=   802083.3
Qu     196788 E=     -383.1652509138 steps=  733 RMS= 0.96441E-03 Markov E=    -399.6891005     t=   802085.7
Qu     196789 E=     -383.5004455771 steps=  837 RMS= 0.86633E-03 Markov E=    -399.6891005     t=   802088.4
Qu     196790 E=     -398.0384121354 steps=  533 RMS= 0.82556E-03 Markov E=    -399.6891005     t=   802090.1
Qu     196791 E=     -390.4979606107 steps=  793 RMS= 0.47845E-03 Markov E=    -398.0384121     t=   802092.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196792  did not converge
Qu     196792 E=   389271.4287004463 steps= 8635 RMS= 0.58015E-02 Markov E=    -398.0384121     t=   802130.4
Qu     196793 E=     2088.0324594503 steps=  793 RMS= 0.55383E-03 Markov E=    -398.0384121     t=   802133.2
Qu     196794 E=     -376.4487386046 steps=  628 RMS= 0.94162E-03 Markov E=    -398.0384121     t=   802135.1
Qu     196795 E=     -398.0383879948 steps=  667 RMS= 0.93448E-03 Markov E=    -398.0384121     t=   802137.3
Qu     196796 E=     2981.5291111757 steps=  836 RMS= 0.97427E-03 Markov E=    -398.0383880     t=   802140.3
Qu     196797 E=     -394.9285488076 steps=  635 RMS= 0.96302E-03 Markov E=    -398.0383880     t=   802142.3
Qu     196798 E=     3306.6812677812 steps=  829 RMS= 0.85946E-03 Markov E=    -398.0383880     t=   802145.2
Qu     196799 E=     -398.0383979829 steps=  513 RMS= 0.86211E-03 Markov E=    -398.0383880     t=   802146.7
Qu     196800 E=     -383.0642538689 steps=  685 RMS= 0.56926E-03 Markov E=    -398.0383980     t=   802148.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     196801 E=     -382.0828014275 steps=  722 RMS= 0.87103E-03 Markov E=    -398.0383980     t=   802151.3
Qu     196802 E=     -393.8867674365 steps=  686 RMS= 0.82086E-03 Markov E=    -398.0383980     t=   802153.6
Qu     196803 E=     -395.1128347446 steps=  794 RMS= 0.89580E-03 Markov E=    -398.0383980     t=   802156.3
Qu     196804 E=     -398.0383539121 steps=  379 RMS= 0.91208E-03 Markov E=    -398.0383980     t=   802157.3
Qu     196805 E=     -393.4873230052 steps=  967 RMS= 0.82432E-03 Markov E=    -398.0383539     t=   802160.7
Qu     196806 E=     -397.4020517401 steps=  625 RMS= 0.99802E-03 Markov E=    -398.0383539     t=   802162.7
Qu     196807 E=     -394.1503599356 steps=  556 RMS= 0.97705E-03 Markov E=    -397.4020517     t=   802164.3
Qu     196808 E=     -382.1762624893 steps= 1170 RMS= 0.91725E-03 Markov E=    -394.1503599     t=   802168.4
Qu     196809 E=     -395.0196261414 steps=  516 RMS= 0.96225E-03 Markov E=    -394.1503599     t=   802169.8
Qu     196810 E=     -391.1145705526 steps=  497 RMS= 0.94448E-03 Markov E=    -395.0196261     t=   802171.2
Qu     196811 E=     -385.8086368771 steps= 1108 RMS= 0.96141E-03 Markov E=    -395.0196261     t=   802175.3
Qu     196812 E=     -390.8231495340 steps=  891 RMS= 0.70119E-03 Markov E=    -395.0196261     t=   802178.3
Qu     196813 E=     -383.5976454406 steps=  736 RMS= 0.66926E-03 Markov E=    -395.0196261     t=   802180.6
WARNING - Quench  196814  did not converge
Qu     196814 E=   943437.1263000524 steps=10000 RMS=  1.9934     Markov E=    -395.0196261     t=   802222.9
Qu     196815 E=     -393.5284025546 steps=  730 RMS= 0.80900E-03 Markov E=    -395.0196261     t=   802225.3
Qu     196816 E=     -390.3460063935 steps=  935 RMS= 0.98238E-03 Markov E=    -393.5284026     t=   802228.5
Qu     196817 E=     -394.0005669284 steps=  689 RMS= 0.65420E-03 Markov E=    -393.5284026     t=   802230.7
Qu     196818 E=     -383.2759186267 steps=  551 RMS= 0.86375E-03 Markov E=    -394.0005669     t=   802232.3
Qu     196819 E=     -393.9832037554 steps=  558 RMS= 0.97715E-03 Markov E=    -394.0005669     t=   802233.9
Qu     196820 E=     3274.8197305024 steps=  690 RMS= 0.79100E-03 Markov E=    -393.9832038     t=   802236.1
Qu     196821 E=     -393.9831252654 steps=  426 RMS= 0.92006E-03 Markov E=    -393.9832038     t=   802237.2
Qu     196822 E=     -381.2854361722 steps= 1032 RMS= 0.97745E-03 Markov E=    -393.9831253     t=   802240.9
Qu     196823 E=     -393.9832050571 steps=  536 RMS= 0.95035E-03 Markov E=    -393.9831253     t=   802242.4
Qu     196824 E=     -394.9862583357 steps=  703 RMS= 0.93474E-03 Markov E=    -393.9832051     t=   802244.8
Qu     196825 E=     -391.2420997189 steps=  660 RMS= 0.90523E-03 Markov E=    -394.9862583     t=   802246.8
Qu     196826 E=     -395.8634002827 steps=  515 RMS= 0.97509E-03 Markov E=    -394.9862583     t=   802248.4
Qu     196827 E=     -389.7700832817 steps=  665 RMS= 0.73281E-03 Markov E=    -395.8634003     t=   802250.5
Qu     196828 E=     -389.5790830616 steps=  466 RMS= 0.76991E-03 Markov E=    -395.8634003     t=   802251.9
Qu     196829 E=     -395.8634461096 steps=  667 RMS= 0.88609E-03 Markov E=    -395.8634003     t=   802254.0
Qu     196830 E=     2785.2649850686 steps= 1072 RMS= 0.92561E-03 Markov E=    -395.8634461     t=   802258.1
Qu     196831 E=     -395.8634132414 steps=  446 RMS= 0.65271E-03 Markov E=    -395.8634461     t=   802259.3
Qu     196832 E=     -391.3029389102 steps=  838 RMS= 0.64348E-03 Markov E=    -395.8634132     t=   802262.3
Qu     196833 E=     -369.4709606998 steps=  758 RMS= 0.82246E-03 Markov E=    -391.3029389     t=   802264.9
Qu     196834 E=     -380.9269761361 steps=  776 RMS= 0.99195E-03 Markov E=    -391.3029389     t=   802267.5
Qu     196835 E=     -396.2016095171 steps=  466 RMS= 0.96284E-03 Markov E=    -391.3029389     t=   802268.9
Qu     196836 E=     -395.6609692908 steps=  631 RMS= 0.93226E-03 Markov E=    -396.2016095     t=   802271.0
Qu     196837 E=     2094.4160297442 steps=  896 RMS= 0.83088E-03 Markov E=    -395.6609693     t=   802274.1
Qu     196838 E=     -396.1665838374 steps=  643 RMS= 0.82280E-03 Markov E=    -395.6609693     t=   802276.2
Qu     196839 E=     -396.1662580190 steps=  519 RMS= 0.92671E-03 Markov E=    -396.1665838     t=   802277.7
Qu     196840 E=     -393.1137132478 steps=  533 RMS= 0.96788E-03 Markov E=    -396.1662580     t=   802279.3
Qu     196841 E=     -372.1002411086 steps=  788 RMS= 0.88950E-03 Markov E=    -396.1662580     t=   802282.0
Qu     196842 E=     -396.6765392307 steps=  898 RMS= 0.92818E-03 Markov E=    -396.1662580     t=   802285.1
WARNING - Quench  196843  did not converge
Qu     196843 E=   553757.3358906499 steps=10000 RMS=  12.536     Markov E=    -396.6765392     t=   802328.8
Qu     196844 E=     -391.2124315968 steps=  739 RMS= 0.91850E-03 Markov E=    -396.6765392     t=   802331.3
Qu     196845 E=     -385.0503353103 steps=  722 RMS= 0.90053E-03 Markov E=    -396.6765392     t=   802333.7
Qu     196846 E=     -383.3854480079 steps=  858 RMS= 0.43481E-03 Markov E=    -396.6765392     t=   802336.7
Qu     196847 E=     -392.4599288561 steps=  640 RMS= 0.85839E-03 Markov E=    -396.6765392     t=   802338.8
Qu     196848 E=     -392.7975682788 steps= 1180 RMS= 0.99860E-03 Markov E=    -396.6765392     t=   802343.1
Qu     196849 E=     -396.2656008141 steps=  702 RMS= 0.83134E-03 Markov E=    -396.6765392     t=   802345.4
Qu     196850 E=     -387.8680793687 steps=  655 RMS= 0.97863E-03 Markov E=    -396.2656008     t=   802347.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   56.5695 Temperature is now:    1.5000
Qu     196851 E=     -397.2505720628 steps=  692 RMS= 0.90224E-03 Markov E=    -396.2656008     t=   802349.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196852  did not converge
Qu     196852 E=   145923.0136699414 steps= 4380 RMS= 0.11146E-01 Markov E=    -397.2505721     t=   802367.8
Qu     196853 E=     -400.5346791665 steps=  630 RMS= 0.99162E-03 Markov E=    -397.2505721     t=   802369.9
Qu     196854 E=     -396.0996484445 steps=  493 RMS= 0.99112E-03 Markov E=    -400.5346792     t=   802371.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196855  did not converge
Qu     196855 E=   404312.5231141831 steps= 8858 RMS= 0.59116E-02 Markov E=    -396.0996484     t=   802411.2
Qu     196856 E=     -399.8967772488 steps=  757 RMS= 0.77913E-03 Markov E=    -396.0996484     t=   802413.8
Qu     196857 E=   147672.9072086238 steps= 4418 RMS= 0.88300E-03 Markov E=    -399.8967772     t=   802433.1
Qu     196858 E=     -387.0723534329 steps=  734 RMS= 0.70046E-03 Markov E=    -399.8967772     t=   802435.5
Qu     196859 E=     -399.2915648747 steps=  561 RMS= 0.99560E-03 Markov E=    -399.8967772     t=   802437.3
Qu     196860 E=     -375.6267812321 steps=  819 RMS= 0.78141E-03 Markov E=    -399.2915649     t=   802440.1
Qu     196861 E=     -378.5157805744 steps=  756 RMS= 0.92899E-03 Markov E=    -399.2915649     t=   802442.5
Qu     196862 E=     -395.6723468096 steps=  667 RMS= 0.81692E-03 Markov E=    -399.2915649     t=   802444.7
Qu     196863 E=     -385.2966296191 steps=  909 RMS= 0.83288E-03 Markov E=    -399.2915649     t=   802447.7
Qu     196864 E=     -396.2050486526 steps=  670 RMS= 0.93519E-03 Markov E=    -399.2915649     t=   802449.9
Qu     196865 E=     -399.8379811580 steps=  618 RMS= 0.96350E-03 Markov E=    -399.2915649     t=   802451.9
Qu     196866 E=     -396.3499752051 steps=  516 RMS= 0.91373E-03 Markov E=    -399.8379812     t=   802453.5
Qu     196867 E=     -396.4743885645 steps=  621 RMS= 0.81595E-03 Markov E=    -399.8379812     t=   802455.5
Qu     196868 E=     -390.1099423498 steps=  634 RMS= 0.91392E-03 Markov E=    -399.8379812     t=   802457.6
Qu     196869 E=     -399.8379871756 steps=  438 RMS= 0.89141E-03 Markov E=    -399.8379812     t=   802458.8
WARNING - Quench  196870  did not converge
Qu     196870 E=  1064494.8546126530 steps=10000 RMS=  2.7090     Markov E=    -399.8379872     t=   802502.8
Qu     196871 E=     -393.2421009861 steps=  662 RMS= 0.60775E-03 Markov E=    -399.8379872     t=   802504.9
Qu     196872 E=     -395.4668483655 steps=  952 RMS= 0.89998E-03 Markov E=    -399.8379872     t=   802508.3
Qu     196873 E=     -384.8482937282 steps=  902 RMS= 0.77402E-03 Markov E=    -399.8379872     t=   802511.5
Qu     196874 E=     -399.8379582741 steps=  607 RMS= 0.93619E-03 Markov E=    -399.8379872     t=   802513.5
Qu     196875 E=     -389.3137119065 steps= 1520 RMS= 0.97564E-03 Markov E=    -399.8379583     t=   802519.2
Qu     196876 E=   147686.5127267004 steps= 5118 RMS= 0.93797E-03 Markov E=    -399.8379583     t=   802541.5
Qu     196877 E=     -384.3628674733 steps= 1029 RMS= 0.95283E-03 Markov E=    -399.8379583     t=   802545.0
Qu     196878 E=     -394.1918294926 steps=  810 RMS= 0.79821E-03 Markov E=    -399.8379583     t=   802547.8
WARNING - Quench  196879  did not converge
Qu     196879 E=  1006218.2076165850 steps=10000 RMS=  7.3791     Markov E=    -399.8379583     t=   802590.0
Qu     196880 E=     -395.6462939942 steps=  822 RMS= 0.85120E-03 Markov E=    -399.8379583     t=   802592.7
Qu     196881 E=     -397.1915630395 steps=  632 RMS= 0.80737E-03 Markov E=    -399.8379583     t=   802594.8
Qu     196882 E=     -373.4542293296 steps=  910 RMS= 0.68608E-03 Markov E=    -399.8379583     t=   802597.8
Qu     196883 E=     -373.4926294005 steps=  620 RMS= 0.74269E-03 Markov E=    -399.8379583     t=   802599.7
Qu     196884 E=     -399.8380066035 steps=  498 RMS= 0.96418E-03 Markov E=    -399.8379583     t=   802601.2
Qu     196885 E=     -393.6517652581 steps=  671 RMS= 0.99878E-03 Markov E=    -399.8380066     t=   802603.4
Qu     196886 E=     -399.1145089471 steps=  816 RMS= 0.89576E-03 Markov E=    -399.8380066     t=   802606.2
Qu     196887 E=     -397.4020625831 steps=  772 RMS= 0.95096E-03 Markov E=    -399.1145089     t=   802608.8
Qu     196888 E=     -394.5746626519 steps=  740 RMS= 0.88916E-03 Markov E=    -399.1145089     t=   802611.3
Qu     196889 E=     -395.8730621630 steps=  414 RMS= 0.96959E-03 Markov E=    -399.1145089     t=   802612.4
Qu     196890 E=     -383.7721257859 steps=  625 RMS= 0.74525E-03 Markov E=    -399.1145089     t=   802614.2
Qu     196891 E=     -389.0094096669 steps=  576 RMS= 0.97486E-03 Markov E=    -399.1145089     t=   802616.0
Qu     196892 E=     -400.5326224733 steps=  787 RMS= 0.49390E-03 Markov E=    -399.1145089     t=   802618.7
Qu     196893 E=     -390.1471709638 steps=  663 RMS= 0.91723E-03 Markov E=    -400.5326225     t=   802620.8
Qu     196894 E=   148409.3138712887 steps= 4660 RMS= 0.77194E-03 Markov E=    -400.5326225     t=   802640.7
Qu     196895 E=     -390.8858452548 steps=  610 RMS= 0.98971E-03 Markov E=    -400.5326225     t=   802642.7
WARNING - Quench  196896  did not converge
Qu     196896 E=  1027441.6545748300 steps=10000 RMS=  1.1630     Markov E=    -400.5326225     t=   802685.8
Qu     196897 E=     -397.6125188945 steps=  702 RMS= 0.80132E-03 Markov E=    -400.5326225     t=   802688.1
Qu     196898 E=     -397.1613106455 steps=  837 RMS= 0.80241E-03 Markov E=    -400.5326225     t=   802691.0
WARNING - Quench  196899  did not converge
Qu     196899 E=   941153.4358084906 steps=10000 RMS=  4.5060     Markov E=    -400.5326225     t=   802733.1
WARNING - Quench  196900  did not converge
Qu     196900 E=   602363.8826878733 steps=10000 RMS=  2.0211     Markov E=    -400.5326225     t=   802777.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     196901 E=     -394.4400379031 steps=  856 RMS= 0.96359E-03 Markov E=    -400.5326225     t=   802780.4
Qu     196902 E=     -378.6525351612 steps=  692 RMS= 0.73146E-03 Markov E=    -400.5326225     t=   802782.5
Qu     196903 E=     -399.5996703129 steps=  792 RMS= 0.90359E-03 Markov E=    -400.5326225     t=   802785.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196904  did not converge
Qu     196904 E=  1046290.9496685210 steps= 9944 RMS= 0.18496E-01 Markov E=    -400.5326225     t=   802828.8
Qu     196905 E=     -393.7787710785 steps=  814 RMS= 0.89846E-03 Markov E=    -400.5326225     t=   802831.6
Qu     196906 E=     -393.8971119973 steps=  927 RMS= 0.93056E-03 Markov E=    -400.5326225     t=   802834.9
Qu     196907 E=     -393.9190850857 steps=  637 RMS= 0.98109E-03 Markov E=    -400.5326225     t=   802836.9
Qu     196908 E=     -390.7971655279 steps=  690 RMS= 0.72583E-03 Markov E=    -400.5326225     t=   802839.1
Qu     196909 E=     -392.6505347150 steps=  778 RMS= 0.87683E-03 Markov E=    -400.5326225     t=   802841.7
Qu     196910 E=     -374.9603579585 steps=  809 RMS= 0.90938E-03 Markov E=    -400.5326225     t=   802844.6
Qu     196911 E=     -392.2353914505 steps=  963 RMS= 0.73205E-03 Markov E=    -400.5326225     t=   802848.2
Qu     196912 E=     -381.3385866346 steps=  641 RMS= 0.80888E-03 Markov E=    -400.5326225     t=   802850.2
Qu     196913 E=     -396.3182832065 steps=  623 RMS= 0.97413E-03 Markov E=    -400.5326225     t=   802852.2
Qu     196914 E=   147511.1092456281 steps= 4731 RMS= 0.99460E-03 Markov E=    -400.5326225     t=   802872.8
Qu     196915 E=     -382.1453988053 steps=  756 RMS= 0.76316E-03 Markov E=    -400.5326225     t=   802875.2
Qu     196916 E=     -381.7214391824 steps=  761 RMS= 0.94641E-03 Markov E=    -400.5326225     t=   802877.8
Qu     196917 E=     -391.4199452122 steps=  822 RMS= 0.79518E-03 Markov E=    -400.5326225     t=   802880.5
Qu     196918 E=     -384.1664041985 steps=  965 RMS= 0.86915E-03 Markov E=    -400.5326225     t=   802883.8
Qu     196919 E=     -396.3182173829 steps=  692 RMS= 0.96692E-03 Markov E=    -400.5326225     t=   802886.1
Qu     196920 E=     -385.9109022511 steps=  850 RMS= 0.82313E-03 Markov E=    -400.5326225     t=   802889.0
WARNING - Quench  196921  did not converge
Qu     196921 E=  2006466.9994981700 steps=10000 RMS=  10.114     Markov E=    -400.5326225     t=   802933.3
Qu     196922 E=     -400.0282938441 steps=  642 RMS= 0.78331E-03 Markov E=    -400.5326225     t=   802935.4
Qu     196923 E=     -389.0920110350 steps=  644 RMS= 0.95187E-03 Markov E=    -400.0282938     t=   802937.3
Qu     196924 E=     -398.2142300750 steps=  739 RMS= 0.92710E-03 Markov E=    -400.0282938     t=   802939.8
Qu     196925 E=   148402.6407767279 steps= 4372 RMS= 0.98557E-03 Markov E=    -398.2142301     t=   802958.3
Qu     196926 E=     -394.7207522693 steps=  847 RMS= 0.69220E-03 Markov E=    -398.2142301     t=   802961.4
Qu     196927 E=     -400.5326380555 steps=  976 RMS= 0.90049E-03 Markov E=    -398.2142301     t=   802964.9
Qu     196928 E=     -383.0872851227 steps=  787 RMS= 0.82342E-03 Markov E=    -400.5326381     t=   802967.6
Qu     196929 E=     -400.0286141197 steps=  765 RMS= 0.95361E-03 Markov E=    -400.5326381     t=   802970.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196930  did not converge
Qu     196930 E=     2115.9175126887 steps=  997 RMS= 0.44642E-02 Markov E=    -400.0286141     t=   802973.7
Qu     196931 E=     -400.5326055035 steps=  440 RMS= 0.85586E-03 Markov E=    -400.0286141     t=   802975.0
Qu     196932 E=     -392.4900242847 steps=  501 RMS= 0.99340E-03 Markov E=    -400.5326055     t=   802976.4
Qu     196933 E=     -392.4900363060 steps=  473 RMS= 0.92636E-03 Markov E=    -392.4900243     t=   802977.6
Qu     196934 E=     -388.7075215013 steps=  688 RMS= 0.93262E-03 Markov E=    -392.4900363     t=   802979.8
Qu     196935 E=     -392.9278847392 steps=  731 RMS= 0.72827E-03 Markov E=    -392.4900363     t=   802982.2
Qu     196936 E=     -389.2357109246 steps=  886 RMS= 0.98316E-03 Markov E=    -392.9278847     t=   802985.2
Qu     196937 E=     -384.3048135227 steps=  699 RMS= 0.90189E-03 Markov E=    -392.9278847     t=   802987.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196938  did not converge
Qu     196938 E=   557986.3200693467 steps= 7388 RMS= 0.15379E-01 Markov E=    -392.9278847     t=   803018.1
Qu     196939 E=     -388.1011414842 steps=  705 RMS= 0.90180E-03 Markov E=    -392.9278847     t=   803020.5
Qu     196940 E=     -378.2708130096 steps=  830 RMS= 0.89952E-03 Markov E=    -392.9278847     t=   803023.2
Qu     196941 E=     -392.9278714728 steps=  496 RMS= 0.71225E-03 Markov E=    -392.9278847     t=   803024.6
Qu     196942 E=     2986.5840226868 steps=  978 RMS= 0.91966E-03 Markov E=    -392.9278715     t=   803028.1
Qu     196943 E=     -392.4899573133 steps=  560 RMS= 0.97881E-03 Markov E=    -392.9278715     t=   803029.7
Qu     196944 E=     -389.7539192051 steps=  613 RMS= 0.91872E-03 Markov E=    -392.9278715     t=   803031.7
Qu     196945 E=     -392.9276208772 steps=  694 RMS= 0.97432E-03 Markov E=    -392.9278715     t=   803033.9
Qu     196946 E=     -392.9278756856 steps=  495 RMS= 0.84959E-03 Markov E=    -392.9276209     t=   803035.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196947  did not converge
Qu     196947 E=   148399.1853045551 steps= 7316 RMS= 0.20805E-02 Markov E=    -392.9278757     t=   803066.9
Qu     196948 E=     -392.7419541202 steps=  788 RMS= 0.69710E-03 Markov E=    -392.9278757     t=   803069.5
Qu     196949 E=     -391.7604168208 steps=  486 RMS= 0.99441E-03 Markov E=    -392.7419541     t=   803070.8
Qu     196950 E=     -370.1513034336 steps=  764 RMS= 0.50136E-03 Markov E=    -391.7604168     t=   803073.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     196951 E=     -387.1276179292 steps=  645 RMS= 0.62037E-03 Markov E=    -391.7604168     t=   803075.4
WARNING - Quench  196952  did not converge
Qu     196952 E=  1466566.4740443550 steps=10000 RMS= 0.62171     Markov E=    -391.7604168     t=   803119.5
Qu     196953 E=     -386.4004882328 steps= 1069 RMS= 0.97141E-03 Markov E=    -391.7604168     t=   803123.4
Qu     196954 E=     -391.7604341359 steps=  458 RMS= 0.68757E-03 Markov E=    -391.7604168     t=   803124.6
Qu     196955 E=     -397.8923418970 steps=  864 RMS= 0.62740E-03 Markov E=    -391.7604341     t=   803127.7
WARNING - Quench  196956  did not converge
Qu     196956 E=  1063075.3917311490 steps=10000 RMS=  1.2577     Markov E=    -397.8923419     t=   803172.5
Qu     196957 E=     -397.7792770733 steps= 1043 RMS= 0.63111E-03 Markov E=    -397.8923419     t=   803176.3
Qu     196958 E=     -390.0600631579 steps=  620 RMS= 0.96219E-03 Markov E=    -397.7792771     t=   803178.3
Qu     196959 E=     -390.3707191866 steps=  920 RMS= 0.79732E-03 Markov E=    -397.7792771     t=   803181.5
Qu     196960 E=     -389.4332288263 steps=  887 RMS= 0.81113E-03 Markov E=    -397.7792771     t=   803184.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196961  did not converge
Qu     196961 E=     -384.4972351488 steps=  995 RMS= 0.31285E-01 Markov E=    -397.7792771     t=   803188.2
Qu     196962 E=     -396.1263281595 steps=  816 RMS= 0.77950E-03 Markov E=    -397.7792771     t=   803191.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196963  did not converge
Qu     196963 E=     -397.8829166871 steps=  992 RMS= 0.15057E-01 Markov E=    -397.7792771     t=   803194.9
Qu     196964 E=     -397.8135088145 steps=  448 RMS= 0.66554E-03 Markov E=    -397.8829167     t=   803196.2
Qu     196965 E=     -397.5037479595 steps=  846 RMS= 0.90376E-03 Markov E=    -397.8135088     t=   803199.2
Qu     196966 E=     -397.0713159285 steps=  935 RMS= 0.98907E-03 Markov E=    -397.8135088     t=   803202.6
Qu     196967 E=     -397.3356786295 steps=  907 RMS= 0.99295E-03 Markov E=    -397.0713159     t=   803206.0
Qu     196968 E=     -383.0540896518 steps=  560 RMS= 0.88599E-03 Markov E=    -397.3356786     t=   803207.7
Qu     196969 E=     -389.3074100244 steps=  552 RMS= 0.85583E-03 Markov E=    -397.3356786     t=   803209.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196970  did not converge
Qu     196970 E=     -390.5534479525 steps=  989 RMS= 0.53579E-01 Markov E=    -397.3356786     t=   803213.0
Qu     196971 E=     -397.3357335514 steps=  533 RMS= 0.83830E-03 Markov E=    -397.3356786     t=   803214.7
Qu     196972 E=     -376.5415786803 steps=  796 RMS= 0.92458E-03 Markov E=    -397.3357336     t=   803217.4
Qu     196973 E=     -385.9217383911 steps=  799 RMS= 0.87196E-03 Markov E=    -397.3357336     t=   803220.2
Qu     196974 E=     -391.2101478588 steps=  827 RMS= 0.85334E-03 Markov E=    -397.3357336     t=   803223.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196975  did not converge
Qu     196975 E=   145930.2627075774 steps= 5852 RMS= 0.18908E-02 Markov E=    -397.3357336     t=   803248.3
Qu     196976 E=     -396.2030507299 steps=  679 RMS= 0.66713E-03 Markov E=    -397.3357336     t=   803250.7
Qu     196977 E=     -397.2573925363 steps=  420 RMS= 0.97922E-03 Markov E=    -396.2030507     t=   803251.8
Qu     196978 E=     -386.6657104113 steps=  824 RMS= 0.34633E-03 Markov E=    -397.2573925     t=   803254.8
Qu     196979 E=     -393.0722126818 steps=  491 RMS= 0.80534E-03 Markov E=    -397.2573925     t=   803256.3
Qu     196980 E=     -397.2574394723 steps=  802 RMS= 0.96921E-03 Markov E=    -397.2573925     t=   803259.1
Qu     196981 E=     -390.4647788645 steps=  681 RMS= 0.89583E-03 Markov E=    -397.2574395     t=   803261.3
Qu     196982 E=     -388.1503340785 steps=  832 RMS= 0.76112E-03 Markov E=    -397.2574395     t=   803264.2
Qu     196983 E=     -390.8452018461 steps=  405 RMS= 0.94430E-03 Markov E=    -397.2574395     t=   803265.3
Qu     196984 E=     -391.1103682360 steps=  660 RMS= 0.98933E-03 Markov E=    -397.2574395     t=   803267.5
Qu     196985 E=     -397.2574399873 steps=  456 RMS= 0.74294E-03 Markov E=    -397.2574395     t=   803268.8
Qu     196986 E=     -393.9727351651 steps=  708 RMS= 0.95383E-03 Markov E=    -397.2574400     t=   803271.2
Qu     196987 E=     -373.8364313189 steps=  698 RMS= 0.79036E-03 Markov E=    -397.2574400     t=   803273.5
Qu     196988 E=     -391.9625200519 steps=  772 RMS= 0.90371E-03 Markov E=    -397.2574400     t=   803276.1
Qu     196989 E=     -390.7330822366 steps=  644 RMS= 0.99012E-03 Markov E=    -397.2574400     t=   803278.2
Qu     196990 E=     -397.2569432444 steps=  636 RMS= 0.99934E-03 Markov E=    -397.2574400     t=   803280.3
Qu     196991 E=     -388.0830242147 steps=  771 RMS= 0.92291E-03 Markov E=    -397.2569432     t=   803282.9
Qu     196992 E=     -377.7948022689 steps=  999 RMS= 0.83865E-03 Markov E=    -397.2569432     t=   803286.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  196993  did not converge
Qu     196993 E=     -379.5636799089 steps=  993 RMS= 0.11312E-01 Markov E=    -397.2569432     t=   803290.3
Qu     196994 E=     -397.2574250543 steps=  467 RMS= 0.87163E-03 Markov E=    -397.2569432     t=   803291.6
Qu     196995 E=     -384.3856367196 steps= 1005 RMS= 0.80261E-03 Markov E=    -397.2574251     t=   803295.2
Qu     196996 E=     -392.3548442550 steps=  560 RMS= 0.83155E-03 Markov E=    -397.2574251     t=   803296.9
Qu     196997 E=     -374.1556260143 steps=  959 RMS= 0.78021E-03 Markov E=    -397.2574251     t=   803300.2
Qu     196998 E=     -386.4042951742 steps= 1075 RMS= 0.93616E-03 Markov E=    -397.2574251     t=   803304.1
Qu     196999 E=     -392.6479845742 steps=  840 RMS= 0.60793E-03 Markov E=    -397.2574251     t=   803307.0
Qu     197000 E=     -390.0884656399 steps=  663 RMS= 0.71662E-03 Markov E=    -397.2574251     t=   803309.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     197001 E=     -398.8410167691 steps=  866 RMS= 0.81401E-03 Markov E=    -397.2574251     t=   803312.3
Qu     197002 E=     -391.5801059791 steps=  939 RMS= 0.72410E-03 Markov E=    -398.8410168     t=   803315.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197003  did not converge
Qu     197003 E=     -398.8535527058 steps=  990 RMS= 0.76973E-01 Markov E=    -398.8410168     t=   803319.4
Qu     197004 E=     -398.9692867344 steps=  604 RMS= 0.94223E-03 Markov E=    -398.8535527     t=   803321.4
Qu     197005 E=     -398.6325275630 steps=  946 RMS= 0.70569E-03 Markov E=    -398.9692867     t=   803324.8
Qu     197006 E=     -385.1078457340 steps= 1060 RMS= 0.93504E-03 Markov E=    -398.6325276     t=   803328.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197007  did not converge
Qu     197007 E=   973394.0375479980 steps=  126 RMS=  176.82     Markov E=    -398.6325276     t=   803329.2
Qu     197008 E=     -389.2835664761 steps=  521 RMS= 0.61207E-03 Markov E=    -398.6325276     t=   803330.8
Qu     197009 E=     -386.1463765442 steps=  827 RMS= 0.98408E-03 Markov E=    -398.6325276     t=   803333.6
Qu     197010 E=     -397.7510857444 steps=  823 RMS= 0.98871E-03 Markov E=    -398.6325276     t=   803336.5
Qu     197011 E=     -397.7855403139 steps=  589 RMS= 0.94071E-03 Markov E=    -397.7510857     t=   803338.3
WARNING - Quench  197012  did not converge
Qu     197012 E=   414178.6140456973 steps=10000 RMS=  10.777     Markov E=    -397.7855403     t=   803382.2
Qu     197013 E=     -396.1796556170 steps=  500 RMS= 0.97172E-03 Markov E=    -397.7855403     t=   803383.7
Qu     197014 E=     -390.4611548294 steps=  859 RMS= 0.53156E-03 Markov E=    -397.7855403     t=   803386.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197015  did not converge
Qu     197015 E=     -382.5489393987 steps=  994 RMS= 0.60881E-01 Markov E=    -397.7855403     t=   803390.3
Qu     197016 E=     -393.0622529340 steps=  647 RMS= 0.92264E-03 Markov E=    -397.7855403     t=   803392.4
Qu     197017 E=     -399.0040214434 steps=  691 RMS= 0.73868E-03 Markov E=    -397.7855403     t=   803394.8
Qu     197018 E=     -398.8306320953 steps=  873 RMS= 0.78120E-03 Markov E=    -399.0040214     t=   803397.9
Qu     197019 E=     -397.3762681815 steps=  959 RMS= 0.71084E-03 Markov E=    -398.8306321     t=   803401.3
Qu     197020 E=     -398.5795228432 steps=  665 RMS= 0.92818E-03 Markov E=    -398.8306321     t=   803403.5
Qu     197021 E=     -396.3312817649 steps=  506 RMS= 0.88437E-03 Markov E=    -398.8306321     t=   803405.1
Qu     197022 E=     -381.4787536105 steps=  573 RMS= 0.92664E-03 Markov E=    -398.8306321     t=   803406.9
Qu     197023 E=     -399.0039945374 steps=  532 RMS= 0.90211E-03 Markov E=    -398.8306321     t=   803408.6
WARNING - Quench  197024  did not converge
Qu     197024 E=   941154.0365400260 steps=10000 RMS= 0.88731     Markov E=    -399.0039945     t=   803453.6
Qu     197025 E=     -399.7055618814 steps=  361 RMS= 0.69447E-03 Markov E=    -399.0039945     t=   803454.5
Qu     197026 E=     -399.5818478313 steps=  688 RMS= 0.95381E-03 Markov E=    -399.7055619     t=   803456.8
Qu     197027 E=     2082.1649134139 steps= 1099 RMS= 0.89261E-03 Markov E=    -399.5818478     t=   803460.8
Qu     197028 E=     -400.2671755519 steps=  468 RMS= 0.95623E-03 Markov E=    -399.5818478     t=   803462.2
Qu     197029 E=     -400.2674316982 steps= 1070 RMS= 0.80806E-03 Markov E=    -400.2671756     t=   803466.1
Qu     197030 E=     -400.2674034501 steps=  414 RMS= 0.92936E-03 Markov E=    -400.2674317     t=   803467.3
Qu     197031 E=     -392.4349913341 steps=  489 RMS= 0.94524E-03 Markov E=    -400.2674035     t=   803468.8
Qu     197032 E=     -395.3603855464 steps=  636 RMS= 0.89732E-03 Markov E=    -400.2674035     t=   803470.9
Qu     197033 E=     -391.0564447455 steps= 1076 RMS= 0.66039E-03 Markov E=    -395.3603855     t=   803475.0
Qu     197034 E=     -391.8977111914 steps=  513 RMS= 0.89986E-03 Markov E=    -395.3603855     t=   803476.6
WARNING - Quench  197035  did not converge
Qu     197035 E=   426673.5332443783 steps=10000 RMS= 0.57045     Markov E=    -395.3603855     t=   803519.0
Qu     197036 E=     -387.3468643193 steps=  716 RMS= 0.80176E-03 Markov E=    -395.3603855     t=   803521.4
Qu     197037 E=     -389.4770812755 steps=  488 RMS= 0.84549E-03 Markov E=    -395.3603855     t=   803522.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197038  did not converge
Qu     197038 E=     -392.2713404556 steps=  992 RMS= 0.99551E-02 Markov E=    -395.3603855     t=   803526.6
Qu     197039 E=     -379.6590326430 steps=  904 RMS= 0.72580E-03 Markov E=    -395.3603855     t=   803529.7
Qu     197040 E=     -394.6376938778 steps=  741 RMS= 0.96666E-03 Markov E=    -395.3603855     t=   803532.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197041  did not converge
Qu     197041 E=     -386.9020992797 steps=  993 RMS= 0.63237E-02 Markov E=    -394.6376939     t=   803535.8
Qu     197042 E=     -381.3609703421 steps= 1105 RMS= 0.83554E-03 Markov E=    -394.6376939     t=   803539.8
Qu     197043 E=     -396.1053452270 steps=  784 RMS= 0.87301E-03 Markov E=    -394.6376939     t=   803542.6
Qu     197044 E=     -399.2552593761 steps=  600 RMS= 0.96325E-03 Markov E=    -396.1053452     t=   803544.5
Qu     197045 E=     -397.4782913102 steps=  700 RMS= 0.93996E-03 Markov E=    -399.2552594     t=   803546.9
Qu     197046 E=     -392.6733432421 steps=  858 RMS= 0.87606E-03 Markov E=    -397.4782913     t=   803550.0
Qu     197047 E=     -394.7691623251 steps=  675 RMS= 0.91838E-03 Markov E=    -397.4782913     t=   803552.3
Qu     197048 E=     -394.7691677069 steps=  487 RMS= 0.71805E-03 Markov E=    -397.4782913     t=   803553.7
Qu     197049 E=     -397.4781521908 steps=  401 RMS= 0.97526E-03 Markov E=    -397.4782913     t=   803554.8
Qu     197050 E=   147090.2046087769 steps= 4175 RMS= 0.77261E-03 Markov E=    -397.4781522     t=   803572.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     197051 E=     -389.3522211252 steps=  516 RMS= 0.90781E-03 Markov E=    -397.4781522     t=   803574.3
Qu     197052 E=     -390.0131165263 steps=  540 RMS= 0.98426E-03 Markov E=    -397.4781522     t=   803575.9
Qu     197053 E=     -396.1786323570 steps=  510 RMS= 0.98538E-03 Markov E=    -397.4781522     t=   803577.4
Qu     197054 E=     -389.3605219578 steps=  727 RMS= 0.94333E-03 Markov E=    -397.4781522     t=   803579.9
Qu     197055 E=     -389.1024589462 steps=  911 RMS= 0.59126E-03 Markov E=    -397.4781522     t=   803583.0
Qu     197056 E=     -386.9084178742 steps=  709 RMS= 0.69026E-03 Markov E=    -397.4781522     t=   803585.4
Qu     197057 E=     -396.8625334499 steps=  501 RMS= 0.94041E-03 Markov E=    -397.4781522     t=   803586.9
Qu     197058 E=     -378.4261897678 steps=  664 RMS= 0.94750E-03 Markov E=    -396.8625334     t=   803589.1
Qu     197059 E=     -391.9623764581 steps=  988 RMS= 0.74324E-03 Markov E=    -396.8625334     t=   803592.9
Qu     197060 E=     -394.8778385573 steps=  599 RMS= 0.79410E-03 Markov E=    -396.8625334     t=   803594.8
Qu     197061 E=     -396.8625607209 steps=  488 RMS= 0.90395E-03 Markov E=    -396.8625334     t=   803596.3
Qu     197062 E=     -390.0881004388 steps=  610 RMS= 0.79275E-03 Markov E=    -396.8625607     t=   803598.4
Qu     197063 E=     -381.7274379064 steps=  922 RMS= 0.98391E-03 Markov E=    -396.8625607     t=   803601.6
Qu     197064 E=     -393.5733774541 steps=  510 RMS= 0.85277E-03 Markov E=    -396.8625607     t=   803603.1
Qu     197065 E=     -389.0522478970 steps=  887 RMS= 0.61887E-03 Markov E=    -396.8625607     t=   803606.1
Qu     197066 E=     -391.2209457471 steps=  606 RMS= 0.80290E-03 Markov E=    -396.8625607     t=   803608.1
Qu     197067 E=     -392.0758744105 steps= 1194 RMS= 0.73816E-03 Markov E=    -396.8625607     t=   803612.5
Qu     197068 E=     -398.3804559237 steps=  518 RMS= 0.97345E-03 Markov E=    -396.8625607     t=   803614.1
Qu     197069 E=     -390.4714370014 steps=  825 RMS= 0.78982E-03 Markov E=    -398.3804559     t=   803617.0
Qu     197070 E=     -395.9317463944 steps=  785 RMS= 0.63373E-03 Markov E=    -398.3804559     t=   803619.7
Qu     197071 E=     -393.0038206356 steps=  856 RMS= 0.78381E-03 Markov E=    -395.9317464     t=   803622.6
Qu     197072 E=     -391.8476659145 steps=  445 RMS= 0.80641E-03 Markov E=    -393.0038206     t=   803623.8
Qu     197073 E=     -391.8475716040 steps=  386 RMS= 0.98346E-03 Markov E=    -391.8476659     t=   803624.9
Qu     197074 E=     -391.9287275671 steps=  938 RMS= 0.73119E-03 Markov E=    -391.8475716     t=   803628.3
Qu     197075 E=     -394.6344950837 steps=  872 RMS= 0.83156E-03 Markov E=    -391.9287276     t=   803631.4
Qu     197076 E=     -394.3275625070 steps=  718 RMS= 0.95103E-03 Markov E=    -394.6344951     t=   803633.7
Qu     197077 E=     -385.5547669824 steps=  752 RMS= 0.99170E-03 Markov E=    -394.3275625     t=   803636.2
Qu     197078 E=     -388.5104154130 steps=  920 RMS= 0.73560E-03 Markov E=    -394.3275625     t=   803639.3
Qu     197079 E=     -388.4806640240 steps= 1033 RMS= 0.93597E-03 Markov E=    -394.3275625     t=   803643.1
Qu     197080 E=     -392.4259535954 steps=  637 RMS= 0.95884E-03 Markov E=    -394.3275625     t=   803645.1
Qu     197081 E=     -389.5555603194 steps=  860 RMS= 0.82761E-03 Markov E=    -394.3275625     t=   803647.9
Qu     197082 E=     -386.4350606395 steps=  598 RMS= 0.63589E-03 Markov E=    -394.3275625     t=   803649.6
Qu     197083 E=     -394.6824078804 steps=  660 RMS= 0.62758E-03 Markov E=    -394.3275625     t=   803651.8
Qu     197084 E=     -393.1008780488 steps=  700 RMS= 0.61317E-03 Markov E=    -394.6824079     t=   803654.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197085  did not converge
Qu     197085 E=   947812.6803379846 steps= 5726 RMS= 0.67506E-01 Markov E=    -394.6824079     t=   803679.4
Qu     197086 E=     -391.3173062289 steps=  736 RMS= 0.89949E-03 Markov E=    -394.6824079     t=   803681.7
Qu     197087 E=     -393.4216243291 steps=  966 RMS= 0.81646E-03 Markov E=    -394.6824079     t=   803685.2
Qu     197088 E=     -392.1896921375 steps=  604 RMS= 0.85736E-03 Markov E=    -393.4216243     t=   803687.1
WARNING - Quench  197089  did not converge
Qu     197089 E=   971877.7672915364 steps=10000 RMS=  4.2168     Markov E=    -392.1896921     t=   803730.5
Qu     197090 E=     -391.7867630430 steps=  525 RMS= 0.90603E-03 Markov E=    -392.1896921     t=   803732.1
Qu     197091 E=     -395.4965283620 steps=  926 RMS= 0.84483E-03 Markov E=    -392.1896921     t=   803735.5
Qu     197092 E=     -394.7104254916 steps= 1305 RMS= 0.97212E-03 Markov E=    -395.4965284     t=   803740.3
Qu     197093 E=     -396.5295409148 steps=  597 RMS= 0.98215E-03 Markov E=    -395.4965284     t=   803742.2
Qu     197094 E=     -378.8179626589 steps= 1035 RMS= 0.70398E-03 Markov E=    -396.5295409     t=   803745.8
Qu     197095 E=     -395.7747643528 steps=  656 RMS= 0.92901E-03 Markov E=    -396.5295409     t=   803748.0
Qu     197096 E=     -391.6626792226 steps=  703 RMS= 0.85097E-03 Markov E=    -396.5295409     t=   803750.4
Qu     197097 E=     -398.0549372604 steps=  749 RMS= 0.97698E-03 Markov E=    -396.5295409     t=   803753.0
Qu     197098 E=     -375.3627102994 steps=  936 RMS= 0.79479E-03 Markov E=    -398.0549373     t=   803756.5
Qu     197099 E=     -378.7047744235 steps= 1075 RMS= 0.69910E-03 Markov E=    -398.0549373     t=   803760.4
Qu     197100 E=     -384.4041161531 steps=  641 RMS= 0.88091E-03 Markov E=    -398.0549373     t=   803762.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   53.8757 Temperature is now:    1.5000
Qu     197101 E=     -397.0672990010 steps=  497 RMS= 0.79757E-03 Markov E=    -398.0549373     t=   803764.1
Qu     197102 E=     -392.0198574219 steps=  987 RMS= 0.98246E-03 Markov E=    -397.0672990     t=   803767.8
Qu     197103 E=     -397.4293699722 steps=  584 RMS= 0.79749E-03 Markov E=    -397.0672990     t=   803769.6
Qu     197104 E=     -384.5037320260 steps=  543 RMS= 0.96371E-03 Markov E=    -397.4293700     t=   803771.3
Qu     197105 E=     -387.5054219470 steps= 1157 RMS= 0.90501E-03 Markov E=    -397.4293700     t=   803775.5
Qu     197106 E=     -397.2521470371 steps=  448 RMS= 0.82666E-03 Markov E=    -397.4293700     t=   803776.8
Qu     197107 E=     -397.5599310270 steps=  806 RMS= 0.88579E-03 Markov E=    -397.2521470     t=   803779.6
Qu     197108 E=   148690.1167273507 steps= 4994 RMS= 0.96828E-03 Markov E=    -397.5599310     t=   803802.1
Qu     197109 E=     -396.0040524040 steps=  555 RMS= 0.79522E-03 Markov E=    -397.5599310     t=   803803.8
Qu     197110 E=     -383.7078507136 steps=  503 RMS= 0.92099E-03 Markov E=    -397.5599310     t=   803805.3
Qu     197111 E=     -393.9988417934 steps=  863 RMS= 0.33720E-03 Markov E=    -397.5599310     t=   803808.5
Qu     197112 E=     -381.7258307400 steps=  816 RMS= 0.93202E-03 Markov E=    -397.5599310     t=   803811.3
Qu     197113 E=     -397.2521216844 steps=  399 RMS= 0.83619E-03 Markov E=    -397.5599310     t=   803812.4
Qu     197114 E=     -378.5876079923 steps= 1017 RMS= 0.68020E-03 Markov E=    -397.2521217     t=   803816.7
Qu     197115 E=     -386.9875008078 steps=  992 RMS= 0.89171E-03 Markov E=    -397.2521217     t=   803820.3
Qu     197116 E=     -394.3285508826 steps=  775 RMS= 0.86244E-03 Markov E=    -397.2521217     t=   803823.1
Qu     197117 E=     -398.8199940771 steps=  385 RMS= 0.88845E-03 Markov E=    -397.2521217     t=   803824.1
Qu     197118 E=     -397.1458159084 steps=  696 RMS= 0.69045E-03 Markov E=    -398.8199941     t=   803826.5
Qu     197119 E=     -393.3681047523 steps=  696 RMS= 0.87068E-03 Markov E=    -398.8199941     t=   803828.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197120  did not converge
Qu     197120 E=     -394.4260404014 steps=  998 RMS= 0.21569E-01 Markov E=    -398.8199941     t=   803832.6
Qu     197121 E=     -389.9351210497 steps=  412 RMS= 0.97458E-03 Markov E=    -398.8199941     t=   803833.8
Qu     197122 E=     -384.8718353946 steps=  726 RMS= 0.97066E-03 Markov E=    -398.8199941     t=   803836.2
Qu     197123 E=     -385.3005612806 steps=  875 RMS= 0.77431E-03 Markov E=    -398.8199941     t=   803839.4
Qu     197124 E=     -392.0187984747 steps=  496 RMS= 0.84888E-03 Markov E=    -398.8199941     t=   803840.9
Qu     197125 E=     -397.1962934304 steps=  608 RMS= 0.97986E-03 Markov E=    -398.8199941     t=   803842.9
Qu     197126 E=     -385.0613699423 steps=  685 RMS= 0.98850E-03 Markov E=    -398.8199941     t=   803845.1
Qu     197127 E=     -385.8801927226 steps=  941 RMS= 0.94579E-03 Markov E=    -398.8199941     t=   803848.3
Qu     197128 E=     -381.6056076489 steps=  955 RMS= 0.58393E-03 Markov E=    -398.8199941     t=   803851.6
Qu     197129 E=     -374.7875052238 steps=  815 RMS= 0.98696E-03 Markov E=    -398.8199941     t=   803854.5
Qu     197130 E=     -397.2522284328 steps=  469 RMS= 0.90011E-03 Markov E=    -398.8199941     t=   803855.9
Qu     197131 E=     -390.9016723907 steps= 1048 RMS= 0.91127E-03 Markov E=    -397.2522284     t=   803859.8
Qu     197132 E=     -387.8867685283 steps= 1041 RMS= 0.93266E-03 Markov E=    -397.2522284     t=   803863.7
Qu     197133 E=     -392.6576532679 steps=  938 RMS= 0.76048E-03 Markov E=    -397.2522284     t=   803867.0
Qu     197134 E=     -389.6233383041 steps=  768 RMS= 0.95524E-03 Markov E=    -397.2522284     t=   803869.7
Qu     197135 E=     -398.8199653061 steps=  386 RMS= 0.92819E-03 Markov E=    -397.2522284     t=   803870.7
Qu     197136 E=     -395.9798677141 steps=  392 RMS= 0.99129E-03 Markov E=    -398.8199653     t=   803871.8
WARNING - Quench  197137  did not converge
Qu     197137 E=  1260677.6454564510 steps=10000 RMS=  1.7663     Markov E=    -398.8199653     t=   803917.3
WARNING - Quench  197138  did not converge
Qu     197138 E=  1027441.6286075460 steps=10000 RMS= 0.30784     Markov E=    -398.8199653     t=   803961.3
Qu     197139 E=     3006.7529921702 steps= 1230 RMS= 0.75558E-03 Markov E=    -398.8199653     t=   803965.9
Qu     197140 E=     -373.8491603423 steps=  753 RMS= 0.79099E-03 Markov E=    -398.8199653     t=   803968.5
Qu     197141 E=     -387.8618995278 steps=  833 RMS= 0.92868E-03 Markov E=    -398.8199653     t=   803971.3
Qu     197142 E=     3312.4533959571 steps=  663 RMS= 0.95378E-03 Markov E=    -398.8199653     t=   803973.6
Qu     197143 E=     -397.6282123021 steps=  771 RMS= 0.82284E-03 Markov E=    -398.8199653     t=   803976.3
Qu     197144 E=     -394.9236670449 steps=  413 RMS= 0.96270E-03 Markov E=    -397.6282123     t=   803977.4
Qu     197145 E=     -393.3173555465 steps=  707 RMS= 0.97348E-03 Markov E=    -397.6282123     t=   803979.8
Qu     197146 E=     -397.6863477439 steps=  483 RMS= 0.90486E-03 Markov E=    -397.6282123     t=   803981.2
Qu     197147 E=     -381.4958235920 steps=  880 RMS= 0.95661E-03 Markov E=    -397.6863477     t=   803984.1
Qu     197148 E=     -398.1742195465 steps=  558 RMS= 0.94324E-03 Markov E=    -397.6863477     t=   803985.8
Qu     197149 E=     -392.9529742927 steps=  703 RMS= 0.92313E-03 Markov E=    -398.1742195     t=   803988.2
Qu     197150 E=     -392.0502265009 steps=  721 RMS= 0.97924E-03 Markov E=    -398.1742195     t=   803990.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     197151 E=     -397.7818317197 steps=  438 RMS= 0.84071E-03 Markov E=    -398.1742195     t=   803991.8
Qu     197152 E=     -397.7818599706 steps=  618 RMS= 0.70244E-03 Markov E=    -397.7818317     t=   803993.9
Qu     197153 E=     -398.6399031695 steps=  460 RMS= 0.86339E-03 Markov E=    -397.7818600     t=   803995.2
Qu     197154 E=     -395.3993604994 steps=  678 RMS= 0.92825E-03 Markov E=    -398.6399032     t=   803997.4
Qu     197155 E=     -395.2959245123 steps=  460 RMS= 0.84419E-03 Markov E=    -395.3993605     t=   803998.8
Qu     197156 E=     -372.6422228243 steps=  824 RMS= 0.84968E-03 Markov E=    -395.2959245     t=   804001.7
Qu     197157 E=     -372.5693612883 steps=  595 RMS= 0.81684E-03 Markov E=    -395.2959245     t=   804003.6
Qu     197158 E=     -405.2516758291 steps= 1338 RMS= 0.60789E-03 Markov E=    -395.2959245     t=   804008.9
Qu     197159 E=     -404.9825625065 steps=  433 RMS= 0.99593E-03 Markov E=    -405.2516758     t=   804010.1
Qu     197160 E=     -385.7489329130 steps=  721 RMS= 0.94104E-03 Markov E=    -404.9825625     t=   804012.6
Qu     197161 E=     -374.1474753945 steps=  654 RMS= 0.90061E-03 Markov E=    -404.9825625     t=   804014.7
Qu     197162 E=     -404.9824269045 steps=  731 RMS= 0.98714E-03 Markov E=    -404.9825625     t=   804017.3
Qu     197163 E=     -370.0320596166 steps=  940 RMS= 0.94310E-03 Markov E=    -404.9824269     t=   804020.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197164  did not converge
Qu     197164 E=   419901.7412336341 steps= 3794 RMS= 0.12579E-01 Markov E=    -404.9824269     t=   804037.4
Qu     197165 E=     -402.4972457698 steps=  752 RMS= 0.80864E-03 Markov E=    -404.9824269     t=   804040.1
Qu     197166 E=     -398.8311933454 steps=  379 RMS= 0.95406E-03 Markov E=    -404.9824269     t=   804041.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197167  did not converge
Qu     197167 E=   600951.1916747286 steps= 8524 RMS= 0.52545E-01 Markov E=    -404.9824269     t=   804079.1
Qu     197168 E=     -393.0098038013 steps=  825 RMS= 0.82187E-03 Markov E=    -404.9824269     t=   804081.9
Qu     197169 E=     -395.8948554423 steps=  567 RMS= 0.78541E-03 Markov E=    -404.9824269     t=   804083.7
Qu     197170 E=     -384.9195490488 steps=  681 RMS= 0.92238E-03 Markov E=    -404.9824269     t=   804086.0
Qu     197171 E=     -381.3617771587 steps=  676 RMS= 0.92718E-03 Markov E=    -404.9824269     t=   804088.1
Qu     197172 E=     -400.6732101140 steps=  489 RMS= 0.86401E-03 Markov E=    -404.9824269     t=   804089.6
Qu     197173 E=     2099.0586077551 steps=  932 RMS= 0.66879E-03 Markov E=    -404.9824269     t=   804092.9
Qu     197174 E=     -399.9754307689 steps=  678 RMS= 0.82163E-03 Markov E=    -404.9824269     t=   804095.2
Qu     197175 E=     -392.4522860775 steps=  424 RMS= 0.93368E-03 Markov E=    -404.9824269     t=   804096.4
Qu     197176 E=     -382.5885220950 steps=  590 RMS= 0.99553E-03 Markov E=    -404.9824269     t=   804098.2
Qu     197177 E=     -373.8516892250 steps=  854 RMS= 0.81005E-03 Markov E=    -404.9824269     t=   804101.2
Qu     197178 E=     -406.4584676123 steps=  716 RMS= 0.85973E-03 Markov E=    -404.9824269     t=   804103.7
Qu     197179 E=     -404.1848185649 steps=  683 RMS= 0.89845E-03 Markov E=    -406.4584676     t=   804106.0
Qu     197180 E=     -384.0423969058 steps=  852 RMS= 0.96963E-03 Markov E=    -404.1848186     t=   804109.1
Qu     197181 E=     2066.8034490189 steps=  566 RMS= 0.66154E-03 Markov E=    -404.1848186     t=   804110.9
Qu     197182 E=     -388.9749750880 steps=  620 RMS= 0.81577E-03 Markov E=    -404.1848186     t=   804112.9
Qu     197183 E=     -389.2521077885 steps=  922 RMS= 0.61175E-03 Markov E=    -404.1848186     t=   804116.2
Qu     197184 E=     -396.3296965154 steps=  462 RMS= 0.88603E-03 Markov E=    -404.1848186     t=   804117.5
Qu     197185 E=     -376.1675264589 steps=  826 RMS= 0.84910E-03 Markov E=    -404.1848186     t=   804120.2
Qu     197186 E=     -381.0476148590 steps=  642 RMS= 0.86570E-03 Markov E=    -404.1848186     t=   804122.3
Qu     197187 E=     -402.5857826391 steps=  513 RMS= 0.99549E-03 Markov E=    -404.1848186     t=   804123.9
Qu     197188 E=     -397.4940248119 steps=  635 RMS= 0.90170E-03 Markov E=    -402.5857826     t=   804126.0
Qu     197189 E=     -391.6944451056 steps=  904 RMS= 0.87598E-03 Markov E=    -402.5857826     t=   804129.3
Qu     197190 E=     -393.6204193096 steps=  707 RMS= 0.88737E-03 Markov E=    -402.5857826     t=   804131.6
Qu     197191 E=     -402.5451565007 steps=  636 RMS= 0.86348E-03 Markov E=    -402.5857826     t=   804133.7
Qu     197192 E=     -392.5127996242 steps=  694 RMS= 0.57399E-03 Markov E=    -402.5451565     t=   804136.1
Qu     197193 E=     -383.2056923625 steps=  412 RMS= 0.99822E-03 Markov E=    -402.5451565     t=   804137.2
Qu     197194 E=     -388.9850616990 steps=  706 RMS= 0.99235E-03 Markov E=    -402.5451565     t=   804139.6
Qu     197195 E=     -405.3829643894 steps=  419 RMS= 0.98010E-03 Markov E=    -402.5451565     t=   804140.8
Qu     197196 E=     -405.3829740323 steps=  409 RMS= 0.98968E-03 Markov E=    -405.3829644     t=   804141.9
Qu     197197 E=     -382.3128570620 steps=  764 RMS= 0.97324E-03 Markov E=    -405.3829740     t=   804144.4
Qu     197198 E=     -397.4718314502 steps=  544 RMS= 0.81404E-03 Markov E=    -405.3829740     t=   804146.1
Qu     197199 E=     -404.5569833824 steps=  623 RMS= 0.75022E-03 Markov E=    -405.3829740     t=   804148.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197200  did not converge
Qu     197200 E=   402761.8147138763 steps= 4955 RMS= 0.93818E-02 Markov E=    -405.3829740     t=   804170.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197201  did not converge
Qu     197201 E=   400981.3198438245 steps= 7487 RMS= 0.14699E-01 Markov E=    -405.3829740     t=   804204.8
Qu     197202 E=     -372.9715473928 steps=  844 RMS= 0.52549E-03 Markov E=    -405.3829740     t=   804207.9
Qu     197203 E=     -390.7156468795 steps= 1201 RMS= 0.99438E-03 Markov E=    -405.3829740     t=   804212.5
Qu     197204 E=     -377.2163201003 steps= 1002 RMS= 0.89300E-03 Markov E=    -405.3829740     t=   804216.2
Qu     197205 E=     -383.5129792573 steps=  822 RMS= 0.89659E-03 Markov E=    -405.3829740     t=   804218.9
Qu     197206 E=     -381.2274876073 steps=  528 RMS= 0.84700E-03 Markov E=    -405.3829740     t=   804220.5
Qu     197207 E=     -404.3641584488 steps=  637 RMS= 0.99049E-03 Markov E=    -405.3829740     t=   804222.7
Qu     197208 E=     -405.3663203272 steps=  594 RMS= 0.73369E-03 Markov E=    -404.3641584     t=   804224.6
Qu     197209 E=     -371.2532862009 steps=  642 RMS= 0.94357E-03 Markov E=    -405.3663203     t=   804226.8
Qu     197210 E=     -398.5314759042 steps=  418 RMS= 0.84668E-03 Markov E=    -405.3663203     t=   804228.0
Qu     197211 E=     -405.3662930651 steps=  312 RMS= 0.96431E-03 Markov E=    -405.3663203     t=   804228.7
Qu     197212 E=     -394.8970530029 steps=  625 RMS= 0.98043E-03 Markov E=    -405.3662931     t=   804230.9
WARNING - Quench  197213  did not converge
Qu     197213 E=  1168684.8713021700 steps=10000 RMS=  2.2032     Markov E=    -405.3662931     t=   804275.6
Qu     197214 E=     -400.3207850885 steps=  503 RMS= 0.60756E-03 Markov E=    -405.3662931     t=   804277.1
Qu     197215 E=     -392.2880495784 steps=  872 RMS= 0.76031E-03 Markov E=    -400.3207851     t=   804280.1
Qu     197216 E=     -374.8700229527 steps=  604 RMS= 0.80917E-03 Markov E=    -400.3207851     t=   804282.1
Qu     197217 E=     -398.2087859928 steps=  600 RMS= 0.90574E-03 Markov E=    -400.3207851     t=   804284.1
Qu     197218 E=     -393.4948687765 steps=  662 RMS= 0.86750E-03 Markov E=    -400.3207851     t=   804286.2
Qu     197219 E=     -386.1988064888 steps=  587 RMS= 0.91800E-03 Markov E=    -400.3207851     t=   804288.1
Qu     197220 E=     -380.5535076120 steps=  764 RMS= 0.80037E-03 Markov E=    -400.3207851     t=   804290.7
Qu     197221 E=     -395.8400743897 steps=  635 RMS= 0.99733E-03 Markov E=    -400.3207851     t=   804292.8
Qu     197222 E=     -402.4872080302 steps=  410 RMS= 0.96488E-03 Markov E=    -400.3207851     t=   804293.9
Qu     197223 E=     -402.4872227493 steps=  437 RMS= 0.98641E-03 Markov E=    -402.4872080     t=   804295.1
Qu     197224 E=     -402.4872007516 steps=  627 RMS= 0.91298E-03 Markov E=    -402.4872227     t=   804297.2
WARNING - Quench  197225  did not converge
Qu     197225 E=  1021407.3397378760 steps=10000 RMS=  6.8630     Markov E=    -402.4872008     t=   804341.8
Qu     197226 E=     -374.8948551432 steps=  777 RMS= 0.49252E-03 Markov E=    -402.4872008     t=   804344.5
Qu     197227 E=     -398.0416804460 steps=  514 RMS= 0.97958E-03 Markov E=    -402.4872008     t=   804346.1
Qu     197228 E=     -373.0858776438 steps=  693 RMS= 0.88712E-03 Markov E=    -402.4872008     t=   804348.4
Qu     197229 E=     -402.2408495263 steps=  593 RMS= 0.94158E-03 Markov E=    -402.4872008     t=   804350.3
Qu     197230 E=     -397.1451922247 steps=  453 RMS= 0.99245E-03 Markov E=    -402.2408495     t=   804351.6
Qu     197231 E=     -401.9204104906 steps=  402 RMS= 0.96010E-03 Markov E=    -402.2408495     t=   804352.7
Qu     197232 E=     -386.6710861532 steps=  569 RMS= 0.83671E-03 Markov E=    -401.9204105     t=   804354.5
Qu     197233 E=     -402.9255558839 steps=  516 RMS= 0.89471E-03 Markov E=    -401.9204105     t=   804356.0
Qu     197234 E=     -402.2404693834 steps=  691 RMS= 0.95256E-03 Markov E=    -402.9255559     t=   804358.3
Qu     197235 E=     -401.5466757943 steps=  528 RMS= 0.91180E-03 Markov E=    -402.2404694     t=   804359.9
Qu     197236 E=     -382.0043169877 steps=  690 RMS= 0.49042E-03 Markov E=    -402.2404694     t=   804362.2
Qu     197237 E=     -397.8773984217 steps=  632 RMS= 0.95967E-03 Markov E=    -402.2404694     t=   804364.3
Qu     197238 E=     -397.9801361543 steps=  507 RMS= 0.93242E-03 Markov E=    -402.2404694     t=   804365.8
Qu     197239 E=     -400.5330899948 steps=  518 RMS= 0.89064E-03 Markov E=    -402.2404694     t=   804367.4
Qu     197240 E=     -391.3616243268 steps=  549 RMS= 0.98022E-03 Markov E=    -402.2404694     t=   804369.1
Qu     197241 E=     -393.4615329571 steps=  472 RMS= 0.96675E-03 Markov E=    -402.2404694     t=   804370.4
Qu     197242 E=     -399.8892184705 steps=  592 RMS= 0.99086E-03 Markov E=    -402.2404694     t=   804372.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197243  did not converge
Qu     197243 E=     -380.7442118503 steps=  985 RMS= 0.98984E-01 Markov E=    -402.2404694     t=   804375.9
Qu     197244 E=     -400.9620742542 steps=  473 RMS= 0.91669E-03 Markov E=    -402.2404694     t=   804377.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197245  did not converge
Qu     197245 E=   419759.9563622117 steps= 5409 RMS= 0.60026E-02 Markov E=    -402.2404694     t=   804401.4
Qu     197246 E=     -395.7608896140 steps=  502 RMS= 0.89256E-03 Markov E=    -402.2404694     t=   804402.9
Qu     197247 E=     -402.9956457333 steps=  719 RMS= 0.96412E-03 Markov E=    -402.2404694     t=   804405.3
Qu     197248 E=     -394.6592679362 steps=  587 RMS= 0.91799E-03 Markov E=    -402.9956457     t=   804407.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197249  did not converge
Qu     197249 E=   557942.0621376605 steps= 6566 RMS= 0.16730E-01 Markov E=    -402.9956457     t=   804435.4
Qu     197250 E=     -397.5928908704 steps=  636 RMS= 0.73619E-03 Markov E=    -402.9956457     t=   804437.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     197251 E=     -401.1350172046 steps=  568 RMS= 0.83189E-03 Markov E=    -402.9956457     t=   804439.2
Qu     197252 E=     -392.2287979346 steps=  687 RMS= 0.93552E-03 Markov E=    -402.9956457     t=   804441.5
Qu     197253 E=     -401.4777905976 steps=  478 RMS= 0.91363E-03 Markov E=    -402.9956457     t=   804442.9
Qu     197254 E=     -376.9904737544 steps=  964 RMS= 0.78143E-03 Markov E=    -402.9956457     t=   804446.2
Qu     197255 E=     -382.5327841035 steps=  690 RMS= 0.69804E-03 Markov E=    -402.9956457     t=   804448.5
Qu     197256 E=     -394.7791846802 steps=  534 RMS= 0.76361E-03 Markov E=    -402.9956457     t=   804450.1
Qu     197257 E=     -391.9076693227 steps=  707 RMS= 0.96306E-03 Markov E=    -402.9956457     t=   804452.5
Qu     197258 E=     -400.1494471224 steps=  520 RMS= 0.89692E-03 Markov E=    -402.9956457     t=   804454.1
Qu     197259 E=     -378.9688091687 steps=  652 RMS= 0.97847E-03 Markov E=    -402.9956457     t=   804456.3
Qu     197260 E=     -402.8043208441 steps=  755 RMS= 0.98505E-03 Markov E=    -402.9956457     t=   804458.8
Qu     197261 E=     -399.6777672459 steps=  758 RMS= 0.98516E-03 Markov E=    -402.8043208     t=   804461.3
Qu     197262 E=     -394.5344914389 steps=  969 RMS= 0.94579E-03 Markov E=    -402.8043208     t=   804464.8
Qu     197263 E=     -394.7346445004 steps=  655 RMS= 0.94699E-03 Markov E=    -402.8043208     t=   804466.9
Qu     197264 E=     -402.9259207965 steps=  414 RMS= 0.81948E-03 Markov E=    -402.8043208     t=   804468.1
Qu     197265 E=     -403.8888722568 steps=  672 RMS= 0.97279E-03 Markov E=    -402.9259208     t=   804470.3
Qu     197266 E=     -368.8222308852 steps=  876 RMS= 0.83681E-03 Markov E=    -403.8888723     t=   804473.5
Qu     197267 E=     -403.8860857457 steps=  400 RMS= 0.94890E-03 Markov E=    -403.8888723     t=   804474.6
Qu     197268 E=     -381.2943453756 steps= 1095 RMS= 0.74773E-03 Markov E=    -403.8860857     t=   804478.6
Qu     197269 E=     -397.7965305674 steps=  697 RMS= 0.84499E-03 Markov E=    -403.8860857     t=   804480.9
Qu     197270 E=     -403.8860689327 steps=  363 RMS= 0.69109E-03 Markov E=    -403.8860857     t=   804481.9
Qu     197271 E=     -394.6734545621 steps=  583 RMS= 0.81384E-03 Markov E=    -403.8860689     t=   804483.7
Qu     197272 E=     -404.7529653380 steps=  534 RMS= 0.82616E-03 Markov E=    -403.8860689     t=   804485.4
Qu     197273 E=     -405.8480266831 steps=  508 RMS= 0.87240E-03 Markov E=    -404.7529653     t=   804486.9
Qu     197274 E=     -375.9056579623 steps=  565 RMS= 0.97810E-03 Markov E=    -405.8480267     t=   804488.6
Qu     197275 E=     -404.2860726211 steps=  473 RMS= 0.96153E-03 Markov E=    -405.8480267     t=   804490.0
Qu     197276 E=     -399.3566816140 steps=  414 RMS= 0.98507E-03 Markov E=    -404.2860726     t=   804491.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197277  did not converge
Qu     197277 E=   418894.7154369741 steps= 6953 RMS= 0.97380E-02 Markov E=    -404.2860726     t=   804521.6
Qu     197278 E=     -403.2356914245 steps=  793 RMS= 0.59197E-03 Markov E=    -404.2860726     t=   804524.4
Qu     197279 E=     -400.7630391497 steps=  689 RMS= 0.86753E-03 Markov E=    -403.2356914     t=   804526.7
Qu     197280 E=     -403.2350960578 steps=  436 RMS= 0.88772E-03 Markov E=    -403.2356914     t=   804527.9
Qu     197281 E=     -403.7070274858 steps=  393 RMS= 0.76833E-03 Markov E=    -403.2350961     t=   804528.9
Qu     197282 E=     -400.6330111823 steps=  625 RMS= 0.97767E-03 Markov E=    -403.7070275     t=   804531.0
Qu     197283 E=     -403.7070339977 steps=  417 RMS= 0.70284E-03 Markov E=    -403.7070275     t=   804532.1
Qu     197284 E=     -382.8805172676 steps=  840 RMS= 0.71045E-03 Markov E=    -403.7070340     t=   804534.9
Qu     197285 E=     -403.7070282181 steps=  439 RMS= 0.92570E-03 Markov E=    -403.7070340     t=   804536.1
Qu     197286 E=     -390.4942974266 steps=  675 RMS= 0.86239E-03 Markov E=    -403.7070282     t=   804538.3
Qu     197287 E=     -391.4084226043 steps=  860 RMS= 0.75721E-03 Markov E=    -403.7070282     t=   804541.3
Qu     197288 E=     -374.4800519559 steps=  715 RMS= 0.87602E-03 Markov E=    -403.7070282     t=   804543.8
Qu     197289 E=     -393.3838811705 steps=  668 RMS= 0.99608E-03 Markov E=    -403.7070282     t=   804546.1
Qu     197290 E=     -391.2150003408 steps=  751 RMS= 0.73481E-03 Markov E=    -403.7070282     t=   804548.6
Qu     197291 E=     -395.0380240970 steps=  844 RMS= 0.78301E-03 Markov E=    -403.7070282     t=   804551.6
Qu     197292 E=     -400.1265467944 steps=  679 RMS= 0.99258E-03 Markov E=    -403.7070282     t=   804553.8
Qu     197293 E=     -404.9598844603 steps=  629 RMS= 0.70202E-03 Markov E=    -403.7070282     t=   804555.9
Qu     197294 E=     -387.1188489412 steps=  624 RMS= 0.83651E-03 Markov E=    -404.9598845     t=   804557.9
Qu     197295 E=     -404.8602528969 steps=  717 RMS= 0.46089E-03 Markov E=    -404.9598845     t=   804560.3
Qu     197296 E=     -404.8602385390 steps=  347 RMS= 0.97711E-03 Markov E=    -404.8602529     t=   804561.2
Qu     197297 E=     -404.8602513628 steps=  729 RMS= 0.93371E-03 Markov E=    -404.8602385     t=   804563.7
Qu     197298 E=     -403.7070377936 steps=  601 RMS= 0.88841E-03 Markov E=    -404.8602514     t=   804565.6
Qu     197299 E=     -403.7070213560 steps=  483 RMS= 0.92350E-03 Markov E=    -404.8602514     t=   804567.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197300  did not converge
Qu     197300 E=   431499.2312913363 steps= 6053 RMS= 0.63063E-02 Markov E=    -404.8602514     t=   804594.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     197301 E=     -366.3685358187 steps=  916 RMS= 0.75282E-03 Markov E=    -404.8602514     t=   804597.1
Qu     197302 E=     -395.9117390193 steps=  474 RMS= 0.63568E-03 Markov E=    -404.8602514     t=   804598.4
Qu     197303 E=     -399.9604894836 steps=  770 RMS= 0.67336E-03 Markov E=    -404.8602514     t=   804601.1
Qu     197304 E=     -375.2785040444 steps=  759 RMS= 0.85028E-03 Markov E=    -404.8602514     t=   804603.6
Qu     197305 E=     -373.0169983877 steps=  799 RMS= 0.89028E-03 Markov E=    -404.8602514     t=   804606.4
Qu     197306 E=     -400.6235250453 steps=  880 RMS= 0.95494E-03 Markov E=    -404.8602514     t=   804609.4
Qu     197307 E=     -376.0453196833 steps=  847 RMS= 0.92201E-03 Markov E=    -404.8602514     t=   804612.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197308  did not converge
Qu     197308 E=   148353.4177671552 steps= 5360 RMS= 0.12488E-02 Markov E=    -404.8602514     t=   804634.6
Qu     197309 E=     -400.1074312720 steps=  555 RMS= 0.87798E-03 Markov E=    -404.8602514     t=   804636.3
Qu     197310 E=     -394.2781725096 steps=  761 RMS= 0.81858E-03 Markov E=    -404.8602514     t=   804638.9
Qu     197311 E=     -388.6129549903 steps=  711 RMS= 0.70990E-03 Markov E=    -404.8602514     t=   804641.2
Qu     197312 E=     -391.7755919181 steps=  493 RMS= 0.72960E-03 Markov E=    -404.8602514     t=   804642.7
Qu     197313 E=     -404.8602429612 steps=  572 RMS= 0.99070E-03 Markov E=    -404.8602514     t=   804644.5
Qu     197314 E=     -404.8602408719 steps=  505 RMS= 0.96497E-03 Markov E=    -404.8602430     t=   804646.0
Qu     197315 E=     -404.8602206129 steps=  775 RMS= 0.89266E-03 Markov E=    -404.8602409     t=   804648.7
Qu     197316 E=     -404.8601575659 steps=  393 RMS= 0.92964E-03 Markov E=    -404.8602206     t=   804649.7
Qu     197317 E=     -383.9471281893 steps=  819 RMS= 0.90870E-03 Markov E=    -404.8601576     t=   804652.5
Qu     197318 E=     -399.5667154513 steps=  775 RMS= 0.50285E-03 Markov E=    -404.8601576     t=   804655.2
Qu     197319 E=     -401.6129270166 steps=  694 RMS= 0.83891E-03 Markov E=    -404.8601576     t=   804657.5
Qu     197320 E=     -402.0449899491 steps=  378 RMS= 0.79800E-03 Markov E=    -401.6129270     t=   804658.6
Qu     197321 E=     -400.1489807045 steps=  626 RMS= 0.85050E-03 Markov E=    -402.0449899     t=   804660.6
Qu     197322 E=     -391.1318765125 steps=  791 RMS= 0.40887E-03 Markov E=    -402.0449899     t=   804663.2
Qu     197323 E=     -391.3732171731 steps=  487 RMS= 0.88556E-03 Markov E=    -402.0449899     t=   804664.7
Qu     197324 E=     -387.0546290361 steps=  931 RMS= 0.97390E-03 Markov E=    -402.0449899     t=   804667.9
Qu     197325 E=     -389.2035901179 steps= 1029 RMS= 0.83604E-03 Markov E=    -402.0449899     t=   804671.6
Qu     197326 E=     -405.5035419784 steps=  585 RMS= 0.77923E-03 Markov E=    -402.0449899     t=   804673.5
Qu     197327 E=     -393.7820667401 steps=  627 RMS= 0.73862E-03 Markov E=    -405.5035420     t=   804675.5
Qu     197328 E=     -385.3031389100 steps=  631 RMS= 0.83211E-03 Markov E=    -405.5035420     t=   804677.5
Qu     197329 E=     -405.5035467229 steps=  421 RMS= 0.98995E-03 Markov E=    -405.5035420     t=   804678.6
Qu     197330 E=     -386.2003100736 steps=  810 RMS= 0.96001E-03 Markov E=    -405.5035467     t=   804681.5
Qu     197331 E=     -386.1215998042 steps=  770 RMS= 0.82843E-03 Markov E=    -405.5035467     t=   804684.1
Qu     197332 E=     -385.6295010791 steps=  877 RMS= 0.80942E-03 Markov E=    -405.5035467     t=   804687.1
Qu     197333 E=     -394.2544566225 steps=  574 RMS= 0.95966E-03 Markov E=    -405.5035467     t=   804688.9
Qu     197334 E=     -386.9691276617 steps=  700 RMS= 0.70706E-03 Markov E=    -405.5035467     t=   804691.2
Qu     197335 E=     -395.2911934381 steps=  685 RMS= 0.88236E-03 Markov E=    -405.5035467     t=   804693.5
Qu     197336 E=     -407.9530786282 steps=  397 RMS= 0.91245E-03 Markov E=    -405.5035467     t=   804694.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197337  did not converge
Qu     197337 E=     1852.4888871977 steps=  108 RMS=  17985.     Markov E=    -407.9530786     t=   804695.4
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     197338 E=     -366.7258709603 steps=  875 RMS= 0.97413E-03 Markov E=    -407.9530786     t=   804698.5
Qu     197339 E=     -395.2496871741 steps=  449 RMS= 0.94392E-03 Markov E=    -407.9530786     t=   804699.7
Qu     197340 E=     -395.7895394610 steps=  644 RMS= 0.81215E-03 Markov E=    -407.9530786     t=   804701.8
Qu     197341 E=     -397.7619799849 steps=  787 RMS= 0.71804E-03 Markov E=    -407.9530786     t=   804704.5
Qu     197342 E=     -408.4912360948 steps=  460 RMS= 0.92235E-03 Markov E=    -407.9530786     t=   804705.8
Qu     197343 E=     -397.8674011090 steps=  603 RMS= 0.90500E-03 Markov E=    -408.4912361     t=   804707.7
Qu     197344 E=     -402.6583146816 steps=  639 RMS= 0.98871E-03 Markov E=    -408.4912361     t=   804709.8
Qu     197345 E=     -402.3508138769 steps=  657 RMS= 0.77147E-03 Markov E=    -408.4912361     t=   804711.9
Qu     197346 E=     -401.1173176262 steps=  680 RMS= 0.85767E-03 Markov E=    -408.4912361     t=   804714.2
Qu     197347 E=     -396.5287832159 steps=  706 RMS= 0.92383E-03 Markov E=    -408.4912361     t=   804716.5
Qu     197348 E=     -375.2737907765 steps=  692 RMS= 0.95232E-03 Markov E=    -408.4912361     t=   804718.8
Qu     197349 E=     -411.5303736489 steps=  327 RMS= 0.87919E-03 Markov E=    -408.4912361     t=   804719.6
Qu     197350 E=     -404.0192256662 steps=  792 RMS= 0.95954E-03 Markov E=    -411.5303736     t=   804722.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     197351 E=     -391.7122071472 steps=  593 RMS= 0.85456E-03 Markov E=    -411.5303736     t=   804724.2
WARNING - Quench  197352  did not converge
Qu     197352 E=  1004247.7663123830 steps=10000 RMS=  3.9694     Markov E=    -411.5303736     t=   804768.4
Qu     197353 E=     -405.3186560165 steps=  838 RMS= 0.96483E-03 Markov E=    -411.5303736     t=   804771.4
Qu     197354 E=     -399.4637567835 steps=  555 RMS= 0.98485E-03 Markov E=    -411.5303736     t=   804773.2
Qu     197355 E=     -399.2382098954 steps=  526 RMS= 0.82975E-03 Markov E=    -411.5303736     t=   804774.8
Qu     197356 E=     -385.0088989367 steps=  453 RMS= 0.91421E-03 Markov E=    -411.5303736     t=   804776.1
Qu     197357 E=     -399.2859780009 steps=  433 RMS= 0.79033E-03 Markov E=    -411.5303736     t=   804777.3
Qu     197358 E=     -386.3715582926 steps=  720 RMS= 0.97321E-03 Markov E=    -411.5303736     t=   804779.8
Qu     197359 E=     -404.8771497752 steps=  446 RMS= 0.95734E-03 Markov E=    -411.5303736     t=   804781.0
Qu     197360 E=     -401.1541697868 steps=  422 RMS= 0.92477E-03 Markov E=    -411.5303736     t=   804782.2
Qu     197361 E=     -398.0354427209 steps=  613 RMS= 0.82473E-03 Markov E=    -411.5303736     t=   804784.1
WARNING - Quench  197362  did not converge
Qu     197362 E=   943513.5247711103 steps=10000 RMS=  2.4651     Markov E=    -411.5303736     t=   804827.2
Qu     197363 E=     -413.7206156951 steps=  337 RMS= 0.83101E-03 Markov E=    -411.5303736     t=   804828.0
Qu     197364 E=     -399.8679594129 steps=  684 RMS= 0.77677E-03 Markov E=    -413.7206157     t=   804830.2
Qu     197365 E=     -411.7203166984 steps=  389 RMS= 0.94418E-03 Markov E=    -413.7206157     t=   804831.3
Qu     197366 E=     -375.8960195925 steps=  789 RMS= 0.95360E-03 Markov E=    -413.7206157     t=   804834.0
Qu     197367 E=     -408.1676577894 steps=  520 RMS= 0.69645E-03 Markov E=    -413.7206157     t=   804835.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197368  did not converge
Qu     197368 E=   557874.1693794731 steps= 7412 RMS= 0.12942E-01 Markov E=    -413.7206157     t=   804867.6
Qu     197369 E=     -407.5733472370 steps=  353 RMS= 0.96537E-03 Markov E=    -413.7206157     t=   804868.5
Qu     197370 E=     -407.5034895758 steps=  691 RMS= 0.96215E-03 Markov E=    -413.7206157     t=   804870.9
WARNING - Quench  197371  did not converge
Qu     197371 E=   972340.7323678184 steps=10000 RMS= 0.22991     Markov E=    -413.7206157     t=   804914.5
Qu     197372 E=     -401.4675306770 steps=  436 RMS= 0.90586E-03 Markov E=    -413.7206157     t=   804915.7
Qu     197373 E=     -398.0354487669 steps=  495 RMS= 0.87964E-03 Markov E=    -413.7206157     t=   804917.2
Qu     197374 E=     -402.4240861164 steps=  532 RMS= 0.81206E-03 Markov E=    -413.7206157     t=   804918.8
Qu     197375 E=     -395.9757836096 steps=  488 RMS= 0.92357E-03 Markov E=    -413.7206157     t=   804920.3
Qu     197376 E=     -386.2872730981 steps=  553 RMS= 0.91491E-03 Markov E=    -413.7206157     t=   804922.0
Qu     197377 E=     -404.3377919542 steps=  516 RMS= 0.95789E-03 Markov E=    -413.7206157     t=   804923.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197378  did not converge
Qu     197378 E=     -386.9122238840 steps=  994 RMS= 0.45993E-01 Markov E=    -413.7206157     t=   804927.2
Qu     197379 E=     -404.6649315879 steps=  426 RMS= 0.95531E-03 Markov E=    -413.7206157     t=   804928.3
Qu     197380 E=     -395.5960785129 steps=  805 RMS= 0.58945E-03 Markov E=    -413.7206157     t=   804930.9
Qu     197381 E=     -403.3631863474 steps=  981 RMS= 0.91671E-03 Markov E=    -413.7206157     t=   804934.3
Qu     197382 E=     -401.5278722096 steps=  782 RMS= 0.96077E-03 Markov E=    -413.7206157     t=   804937.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197383  did not converge
Qu     197383 E=   564730.7619383240 steps=  201 RMS=  990.45     Markov E=    -413.7206157     t=   804937.9
TRP   2 in SEG  1 has failed the amide bond check with angle51.979 IICD=     6
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle-4.909 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     197384 E=     -411.7202894112 steps=  332 RMS= 0.88479E-03 Markov E=    -413.7206157     t=   804938.8
Qu     197385 E=     -399.7809982272 steps=  795 RMS= 0.67542E-03 Markov E=    -413.7206157     t=   804941.5
Qu     197386 E=     -389.8200530575 steps=  716 RMS= 0.74645E-03 Markov E=    -413.7206157     t=   804943.9
Qu     197387 E=     -409.1540085247 steps=  479 RMS= 0.90517E-03 Markov E=    -413.7206157     t=   804945.3
Qu     197388 E=     -392.3341746638 steps=  710 RMS= 0.84237E-03 Markov E=    -413.7206157     t=   804947.7
Qu     197389 E=     -405.8205894238 steps=  846 RMS= 0.82114E-03 Markov E=    -413.7206157     t=   804950.6
Qu     197390 E=     -392.2104581809 steps=  529 RMS= 0.95494E-03 Markov E=    -413.7206157     t=   804952.2
Qu     197391 E=     -383.7937562767 steps= 1285 RMS= 0.97565E-03 Markov E=    -413.7206157     t=   804956.9
Qu     197392 E=     -398.3188134897 steps=  850 RMS= 0.97474E-03 Markov E=    -413.7206157     t=   804959.8
Qu     197393 E=     -413.7206307112 steps=  296 RMS= 0.90717E-03 Markov E=    -413.7206157     t=   804960.5
Qu     197394 E=     -399.8740492203 steps=  471 RMS= 0.83657E-03 Markov E=    -413.7206307     t=   804961.9
Qu     197395 E=     -384.5591362703 steps=  939 RMS= 0.77394E-03 Markov E=    -413.7206307     t=   804965.2
Qu     197396 E=     -383.7809103979 steps=  707 RMS= 0.99491E-03 Markov E=    -413.7206307     t=   804967.5
Qu     197397 E=     -406.4715820393 steps=  634 RMS= 0.89991E-03 Markov E=    -413.7206307     t=   804969.6
Qu     197398 E=     -396.7559664885 steps=  707 RMS= 0.99242E-03 Markov E=    -413.7206307     t=   804971.9
Qu     197399 E=     -386.1641639960 steps=  831 RMS= 0.50181E-03 Markov E=    -413.7206307     t=   804974.9
Qu     197400 E=     -383.0937032602 steps=  503 RMS= 0.94370E-03 Markov E=    -413.7206307     t=   804976.3
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     197401 E=     3270.3494282627 steps=  819 RMS= 0.89766E-03 Markov E=    -413.7206307     t=   804979.2
Qu     197402 E=     -406.3825599955 steps=  545 RMS= 0.85394E-03 Markov E=    -413.7206307     t=   804980.9
Qu     197403 E=     -412.5793155179 steps=  440 RMS= 0.90534E-03 Markov E=    -413.7206307     t=   804982.2
Qu     197404 E=     -404.8268739952 steps=  450 RMS= 0.97874E-03 Markov E=    -413.7206307     t=   804983.4
Qu     197405 E=     -398.9671171170 steps=  682 RMS= 0.96119E-03 Markov E=    -413.7206307     t=   804985.7
Qu     197406 E=     -399.7298098577 steps=  536 RMS= 0.95924E-03 Markov E=    -413.7206307     t=   804987.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197407  did not converge
Qu     197407 E=   414821.0188352977 steps= 9061 RMS= 0.12943E-01 Markov E=    -413.7206307     t=   805027.6
WARNING - Quench  197408  did not converge
Qu     197408 E=  1063462.1502869390 steps=10000 RMS= 0.17766     Markov E=    -413.7206307     t=   805071.7
Qu     197409 E=     -387.7053274600 steps=  912 RMS= 0.72924E-03 Markov E=    -413.7206307     t=   805075.0
Qu     197410 E=     -400.3305454900 steps=  796 RMS= 0.96805E-03 Markov E=    -413.7206307     t=   805077.6
Qu     197411 E=     -396.3567676921 steps=  924 RMS= 0.90896E-03 Markov E=    -413.7206307     t=   805080.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197412  did not converge
Qu     197412 E=   419767.4821524016 steps= 8139 RMS= 0.30083E-02 Markov E=    -413.7206307     t=   805116.8
Qu     197413 E=     -397.3798870408 steps=  597 RMS= 0.89456E-03 Markov E=    -413.7206307     t=   805118.7
Qu     197414 E=     2105.6792809454 steps=  550 RMS= 0.99331E-03 Markov E=    -413.7206307     t=   805120.4
Qu     197415 E=     -378.1862792737 steps=  911 RMS= 0.87424E-03 Markov E=    -413.7206307     t=   805123.6
Qu     197416 E=     -398.2963325691 steps=  675 RMS= 0.66339E-03 Markov E=    -413.7206307     t=   805125.8
Qu     197417 E=     3284.2281301188 steps=  678 RMS= 0.76177E-03 Markov E=    -413.7206307     t=   805128.1
Qu     197418 E=     -403.3176454230 steps=  762 RMS= 0.75268E-03 Markov E=    -413.7206307     t=   805130.7
Qu     197419 E=     -400.8465442973 steps=  609 RMS= 0.94196E-03 Markov E=    -413.7206307     t=   805132.6
Qu     197420 E=     -407.5034897254 steps=  583 RMS= 0.82652E-03 Markov E=    -413.7206307     t=   805134.5
Qu     197421 E=     -401.3179274248 steps=  628 RMS= 0.75124E-03 Markov E=    -413.7206307     t=   805136.6
Qu     197422 E=     -411.9616181874 steps=  471 RMS= 0.94837E-03 Markov E=    -413.7206307     t=   805138.0
Qu     197423 E=     -406.0356363577 steps=  610 RMS= 0.70672E-03 Markov E=    -413.7206307     t=   805139.9
Qu     197424 E=     -407.8179366654 steps=  674 RMS= 0.53617E-03 Markov E=    -413.7206307     t=   805142.2
Qu     197425 E=     -399.0797700618 steps=  684 RMS= 0.93451E-03 Markov E=    -413.7206307     t=   805144.4
Qu     197426 E=     -390.3950718658 steps=  902 RMS= 0.93398E-03 Markov E=    -413.7206307     t=   805147.5
Qu     197427 E=     -400.4877238381 steps=  573 RMS= 0.97218E-03 Markov E=    -413.7206307     t=   805149.3
Qu     197428 E=     -400.1783355359 steps=  739 RMS= 0.99044E-03 Markov E=    -413.7206307     t=   805151.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197429  did not converge
Qu     197429 E=   406031.6994802966 steps= 6541 RMS= 0.73047E-02 Markov E=    -413.7206307     t=   805180.7
Qu     197430 E=     -400.1999954921 steps=  487 RMS= 0.99595E-03 Markov E=    -413.7206307     t=   805182.2
Qu     197431 E=     -404.4452347403 steps=  614 RMS= 0.89654E-03 Markov E=    -413.7206307     t=   805184.2
Qu     197432 E=     -378.4854313536 steps=  797 RMS= 0.91855E-03 Markov E=    -413.7206307     t=   805186.9
Qu     197433 E=     -409.1539930043 steps=  415 RMS= 0.96494E-03 Markov E=    -413.7206307     t=   805188.1
Qu     197434 E=     -405.7481255125 steps=  402 RMS= 0.83825E-03 Markov E=    -413.7206307     t=   805189.2
Qu     197435 E=     -392.8440360144 steps=  512 RMS= 0.75579E-03 Markov E=    -413.7206307     t=   805190.7
Qu     197436 E=     -376.2074372693 steps=  990 RMS= 0.85038E-03 Markov E=    -413.7206307     t=   805194.3
Qu     197437 E=     -391.5452957946 steps=  905 RMS= 0.87415E-03 Markov E=    -413.7206307     t=   805197.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197438  did not converge
Qu     197438 E=   557871.9488113561 steps= 5517 RMS= 0.93798E-01 Markov E=    -413.7206307     t=   805221.6
Qu     197439 E=     -398.6613606160 steps=  648 RMS= 0.94717E-03 Markov E=    -413.7206307     t=   805223.6
Qu     197440 E=     -386.4751064653 steps=  800 RMS= 0.75596E-03 Markov E=    -413.7206307     t=   805226.3
Qu     197441 E=     -386.2099664253 steps=  622 RMS= 0.83544E-03 Markov E=    -413.7206307     t=   805228.3
Qu     197442 E=     -413.7206394931 steps=  290 RMS= 0.91556E-03 Markov E=    -413.7206307     t=   805229.0
Qu     197443 E=     -394.3409318335 steps=  739 RMS= 0.83880E-03 Markov E=    -413.7206395     t=   805231.5
Qu     197444 E=     -381.8748525309 steps=  842 RMS= 0.84165E-03 Markov E=    -413.7206395     t=   805234.2
Qu     197445 E=     -392.2171467276 steps=  756 RMS= 0.97594E-03 Markov E=    -413.7206395     t=   805236.7
Qu     197446 E=     -408.4052808173 steps=  683 RMS= 0.90170E-03 Markov E=    -413.7206395     t=   805239.0
Qu     197447 E=     -405.2574096836 steps=  357 RMS= 0.97795E-03 Markov E=    -413.7206395     t=   805240.0
Qu     197448 E=     -405.0746123659 steps=  697 RMS= 0.74311E-03 Markov E=    -413.7206395     t=   805242.3
Qu     197449 E=     -399.0796447355 steps=  680 RMS= 0.91732E-03 Markov E=    -413.7206395     t=   805244.6
Qu     197450 E=     -400.1599620577 steps=  514 RMS= 0.98854E-03 Markov E=    -413.7206395     t=   805246.1
Acceptance ratio for previous     50 steps=  0.0200  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     197451 E=     -405.7230652447 steps=  445 RMS= 0.89045E-03 Markov E=    -413.7206395     t=   805247.3
Qu     197452 E=     -413.7206313201 steps=  679 RMS= 0.98218E-03 Markov E=    -413.7206395     t=   805249.6
WARNING - Quench  197453  did not converge
Qu     197453 E=   418311.9260578983 steps=10000 RMS= 0.94106E-01 Markov E=    -413.7206313     t=   805293.2
Qu     197454 E=     -404.5810305954 steps=  411 RMS= 0.83072E-03 Markov E=    -413.7206313     t=   805294.3
Qu     197455 E=     -405.7132363196 steps=  526 RMS= 0.77618E-03 Markov E=    -413.7206313     t=   805295.9
Qu     197456 E=     -397.8641640722 steps=  565 RMS= 0.98640E-03 Markov E=    -413.7206313     t=   805297.7
Qu     197457 E=     -388.3787586515 steps=  432 RMS= 0.85896E-03 Markov E=    -413.7206313     t=   805298.9
Qu     197458 E=     -401.1221588633 steps=  460 RMS= 0.99377E-03 Markov E=    -413.7206313     t=   805300.2
Qu     197459 E=     -386.1878583482 steps=  489 RMS= 0.82382E-03 Markov E=    -413.7206313     t=   805301.6
Qu     197460 E=     -395.2288941973 steps=  900 RMS= 0.69238E-03 Markov E=    -413.7206313     t=   805304.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197461  did not converge
Qu     197461 E=   561301.3900643638 steps= 7701 RMS= 0.48179E-01 Markov E=    -413.7206313     t=   805337.2
Qu     197462 E=     -411.3523468002 steps=  506 RMS= 0.96478E-03 Markov E=    -413.7206313     t=   805338.7
Qu     197463 E=     -400.3239633249 steps=  708 RMS= 0.93676E-03 Markov E=    -413.7206313     t=   805341.0
Qu     197464 E=     -409.1540016756 steps=  451 RMS= 0.92171E-03 Markov E=    -413.7206313     t=   805342.3
Qu     197465 E=     -401.7905978727 steps=  531 RMS= 0.98025E-03 Markov E=    -413.7206313     t=   805343.9
Qu     197466 E=     -410.7123890139 steps=  470 RMS= 0.90138E-03 Markov E=    -413.7206313     t=   805345.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197467  did not converge
Qu     197467 E=   557939.3173112376 steps= 8658 RMS= 0.80750E-02 Markov E=    -413.7206313     t=   805382.0
Qu     197468 E=     -387.6368046148 steps=  630 RMS= 0.82307E-03 Markov E=    -413.7206313     t=   805384.0
Qu     197469 E=     -385.9378323307 steps=  495 RMS= 0.81586E-03 Markov E=    -413.7206313     t=   805385.5
Qu     197470 E=     -406.2760209858 steps=  476 RMS= 0.92676E-03 Markov E=    -413.7206313     t=   805386.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197471  did not converge
Qu     197471 E=   419758.8267659325 steps= 6417 RMS= 0.56554E-02 Markov E=    -413.7206313     t=   805415.0
Qu     197472 E=     -405.7132370265 steps=  554 RMS= 0.78880E-03 Markov E=    -413.7206313     t=   805416.8
Qu     197473 E=     -398.0354745273 steps=  461 RMS= 0.69276E-03 Markov E=    -413.7206313     t=   805418.1
Qu     197474 E=     -398.7999920003 steps=  769 RMS= 0.89151E-03 Markov E=    -413.7206313     t=   805420.7
Qu     197475 E=     -380.1635113627 steps=  863 RMS= 0.81539E-03 Markov E=    -413.7206313     t=   805423.8
Qu     197476 E=     -404.4452132661 steps=  689 RMS= 0.87514E-03 Markov E=    -413.7206313     t=   805426.1
Qu     197477 E=     -399.9247541790 steps=  499 RMS= 0.93536E-03 Markov E=    -413.7206313     t=   805427.6
Qu     197478 E=     -397.8076647860 steps=  538 RMS= 0.98192E-03 Markov E=    -413.7206313     t=   805429.2
Qu     197479 E=     -403.7756274337 steps=  689 RMS= 0.98180E-03 Markov E=    -413.7206313     t=   805431.6
Qu     197480 E=     -394.7749154338 steps=  914 RMS= 0.92443E-03 Markov E=    -413.7206313     t=   805434.7
Qu     197481 E=     -407.2834047645 steps=  720 RMS= 0.93203E-03 Markov E=    -413.7206313     t=   805437.1
Qu     197482 E=     -401.1681419527 steps=  526 RMS= 0.82409E-03 Markov E=    -413.7206313     t=   805438.7
Qu     197483 E=     -413.7206320072 steps=  327 RMS= 0.92329E-03 Markov E=    -413.7206313     t=   805439.5
Qu     197484 E=     -399.8427266427 steps=  691 RMS= 0.64703E-03 Markov E=    -413.7206320     t=   805441.8
Qu     197485 E=     -390.1334109186 steps=  589 RMS= 0.82422E-03 Markov E=    -413.7206320     t=   805443.6
Qu     197486 E=     -381.2796046660 steps=  797 RMS= 0.85453E-03 Markov E=    -413.7206320     t=   805446.0
Qu     197487 E=     -393.8743095376 steps=  639 RMS= 0.96662E-03 Markov E=    -413.7206320     t=   805448.1
Qu     197488 E=     -413.7206295307 steps=  330 RMS= 0.91381E-03 Markov E=    -413.7206320     t=   805448.9
Qu     197489 E=     -405.7132317094 steps=  621 RMS= 0.99553E-03 Markov E=    -413.7206295     t=   805450.9
Qu     197490 E=     -389.5996393080 steps=  710 RMS= 0.93169E-03 Markov E=    -413.7206295     t=   805453.3
WARNING - Quench  197491  did not converge
Qu     197491 E=  1019876.8787649010 steps=10000 RMS=  3.2537     Markov E=    -413.7206295     t=   805497.3
Qu     197492 E=     -411.8140687002 steps=  542 RMS= 0.80850E-03 Markov E=    -413.7206295     t=   805498.9
Qu     197493 E=     -395.7010490214 steps=  848 RMS= 0.86773E-03 Markov E=    -413.7206295     t=   805501.8
Qu     197494 E=     -410.4654345382 steps=  613 RMS= 0.94244E-03 Markov E=    -413.7206295     t=   805503.8
Qu     197495 E=     -400.0909258304 steps=  669 RMS= 0.94622E-03 Markov E=    -413.7206295     t=   805506.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197496  did not converge
Qu     197496 E=     -400.8898523883 steps=  994 RMS=  25.777     Markov E=    -413.7206295     t=   805509.6
Qu     197497 E=     -398.1832797497 steps=  807 RMS= 0.86952E-03 Markov E=    -413.7206295     t=   805512.4
Qu     197498 E=     -402.7194933943 steps=  652 RMS= 0.72681E-03 Markov E=    -413.7206295     t=   805514.5
Qu     197499 E=     -387.5181748058 steps=  531 RMS= 0.95334E-03 Markov E=    -413.7206295     t=   805516.1
Qu     197500 E=     -376.4210305942 steps=  629 RMS= 0.98769E-03 Markov E=    -413.7206295     t=   805518.1
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
WARNING - Quench  197501  did not converge
Qu     197501 E=   419759.4265655965 steps=10000 RMS= 0.83430E-01 Markov E=    -413.7206295     t=   805561.5
Qu     197502 E=     -379.3957391759 steps=  872 RMS= 0.87257E-03 Markov E=    -413.7206295     t=   805564.6
Qu     197503 E=     -395.8436550850 steps=  598 RMS= 0.98599E-03 Markov E=    -413.7206295     t=   805566.5
Qu     197504 E=     -413.7206317415 steps=  294 RMS= 0.90560E-03 Markov E=    -413.7206295     t=   805567.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197505  did not converge
Qu     197505 E=   400981.2970691589 steps= 7524 RMS= 0.11046E-01 Markov E=    -413.7206317     t=   805600.6
Qu     197506 E=     -401.1268527392 steps=  706 RMS= 0.95641E-03 Markov E=    -413.7206317     t=   805603.0
Qu     197507 E=     -413.7206387041 steps=  368 RMS= 0.94647E-03 Markov E=    -413.7206317     t=   805603.9
Qu     197508 E=     -400.0829384533 steps=  474 RMS= 0.90057E-03 Markov E=    -413.7206387     t=   805605.3
Qu     197509 E=     -413.7206323304 steps=  352 RMS= 0.90884E-03 Markov E=    -413.7206387     t=   805606.2
Qu     197510 E=     -389.0972962519 steps=  892 RMS= 0.90708E-03 Markov E=    -413.7206323     t=   805609.3
Qu     197511 E=     -402.7527325558 steps=  634 RMS= 0.92666E-03 Markov E=    -413.7206323     t=   805611.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197512  did not converge
Qu     197512 E=  1004239.0254542820 steps= 4132 RMS= 0.39055E-01 Markov E=    -413.7206323     t=   805629.7
Qu     197513 E=     -387.0958012311 steps=  880 RMS= 0.84446E-03 Markov E=    -413.7206323     t=   805632.9
Qu     197514 E=     -405.7132429998 steps=  638 RMS= 0.66213E-03 Markov E=    -413.7206323     t=   805635.0
Qu     197515 E=     -398.4589316056 steps=  469 RMS= 0.88313E-03 Markov E=    -413.7206323     t=   805636.3
Qu     197516 E=     -404.4452357745 steps=  508 RMS= 0.97398E-03 Markov E=    -413.7206323     t=   805637.8
Qu     197517 E=     -413.6432056177 steps=  514 RMS= 0.87373E-03 Markov E=    -413.7206323     t=   805639.3
Qu     197518 E=     -407.5719148562 steps=  429 RMS= 0.73940E-03 Markov E=    -413.6432056     t=   805640.5
Qu     197519 E=     -408.1676554140 steps=  350 RMS= 0.90539E-03 Markov E=    -413.6432056     t=   805641.4
Qu     197520 E=     -394.2037184868 steps=  397 RMS= 0.98193E-03 Markov E=    -413.6432056     t=   805642.5
Qu     197521 E=     -390.4319263294 steps=  739 RMS= 0.95828E-03 Markov E=    -413.6432056     t=   805644.9
Qu     197522 E=     -391.1977187457 steps=  830 RMS= 0.79733E-03 Markov E=    -413.6432056     t=   805647.8
Qu     197523 E=     -399.3923878376 steps=  446 RMS= 0.93779E-03 Markov E=    -413.6432056     t=   805649.0
Qu     197524 E=     -397.7132895804 steps=  509 RMS= 0.95486E-03 Markov E=    -413.6432056     t=   805650.5
Qu     197525 E=     -413.2202968040 steps=  355 RMS= 0.84527E-03 Markov E=    -413.6432056     t=   805651.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197526  did not converge
Qu     197526 E=   419756.8013272870 steps= 6819 RMS= 0.26733E-02 Markov E=    -413.2202968     t=   805681.6
Qu     197527 E=     -413.2203051022 steps=  416 RMS= 0.79581E-03 Markov E=    -413.2202968     t=   805682.8
Qu     197528 E=     -389.9965061143 steps=  660 RMS= 0.78683E-03 Markov E=    -413.2203051     t=   805684.9
Qu     197529 E=     -401.0022842300 steps=  492 RMS= 0.99829E-03 Markov E=    -413.2203051     t=   805686.3
Qu     197530 E=     -413.2203000659 steps=  325 RMS= 0.92669E-03 Markov E=    -413.2203051     t=   805687.1
Qu     197531 E=     -398.2054171985 steps=  699 RMS= 0.57417E-03 Markov E=    -413.2203001     t=   805689.5
Qu     197532 E=     -402.4763306108 steps=  401 RMS= 0.94133E-03 Markov E=    -413.2203001     t=   805691.2
Qu     197533 E=     -407.1259683334 steps=  360 RMS= 0.88691E-03 Markov E=    -413.2203001     t=   805692.3
Qu     197534 E=     -402.9552401054 steps=  495 RMS= 0.88976E-03 Markov E=    -413.2203001     t=   805693.8
Qu     197535 E=     -413.2203186689 steps=  386 RMS= 0.81321E-03 Markov E=    -413.2203001     t=   805695.1
Qu     197536 E=     -402.0189478050 steps=  391 RMS= 0.94429E-03 Markov E=    -413.2203187     t=   805696.3
Qu     197537 E=     -405.4742828828 steps=  582 RMS= 0.87335E-03 Markov E=    -413.2203187     t=   805698.5
Qu     197538 E=     -406.8255175054 steps=  357 RMS= 0.93593E-03 Markov E=    -413.2203187     t=   805699.6
Qu     197539 E=     -398.2049395878 steps=  429 RMS= 0.78153E-03 Markov E=    -413.2203187     t=   805701.0
Qu     197540 E=     -399.2533650801 steps=  489 RMS= 0.67768E-03 Markov E=    -413.2203187     t=   805702.6
Qu     197541 E=     -349.2656726063 steps=  913 RMS= 0.79844E-03 Markov E=    -413.2203187     t=   805706.7
Qu     197542 E=     -395.7455072339 steps=  523 RMS= 0.92154E-03 Markov E=    -413.2203187     t=   805708.6
Qu     197543 E=     -407.3058658395 steps=  747 RMS= 0.90699E-03 Markov E=    -413.2203187     t=   805711.8
Qu     197544 E=     -402.5738204430 steps=  470 RMS= 0.95761E-03 Markov E=    -413.2203187     t=   805713.3
Qu     197545 E=     -407.1856135862 steps=  605 RMS= 0.81405E-03 Markov E=    -413.2203187     t=   805715.6
Qu     197546 E=     2090.0044369536 steps=  781 RMS= 0.54623E-03 Markov E=    -413.2203187     t=   805718.8
Qu     197547 E=     -394.7698031351 steps=  755 RMS= 0.81768E-03 Markov E=    -413.2203187     t=   805721.8
Qu     197548 E=     -405.1531262786 steps=  323 RMS= 0.87252E-03 Markov E=    -413.2203187     t=   805722.7
Qu     197549 E=     -406.0617525190 steps=  647 RMS= 0.79196E-03 Markov E=    -413.2203187     t=   805725.2
Qu     197550 E=     -404.0542202982 steps=  472 RMS= 0.84377E-03 Markov E=    -413.2203187     t=   805726.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     197551 E=     1583.8080052335 steps=  747 RMS= 0.97164E-03 Markov E=    -413.2203187     t=   805729.8
Qu     197552 E=     -390.3162652346 steps=  673 RMS= 0.89926E-03 Markov E=    -413.2203187     t=   805732.4
Qu     197553 E=     -406.3005982095 steps=  479 RMS= 0.78237E-03 Markov E=    -413.2203187     t=   805734.0
Qu     197554 E=     -388.6684857958 steps=  432 RMS= 0.90994E-03 Markov E=    -413.2203187     t=   805735.4
Qu     197555 E=     -391.7751810873 steps=  605 RMS= 0.91805E-03 Markov E=    -413.2203187     t=   805737.7
Qu     197556 E=     -395.1759715287 steps=  658 RMS= 0.80665E-03 Markov E=    -413.2203187     t=   805740.2
Qu     197557 E=   147607.7889337845 steps= 4350 RMS= 0.84181E-03 Markov E=    -413.2203187     t=   805764.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197558  did not converge
Qu     197558 E=   414814.4436820410 steps= 6357 RMS= 0.71816E-02 Markov E=    -413.2203187     t=   805800.5
Qu     197559 E=     -405.1529896322 steps=  470 RMS= 0.98919E-03 Markov E=    -413.2203187     t=   805802.1
Qu     197560 E=     -381.3210830137 steps=  870 RMS= 0.80685E-03 Markov E=    -413.2203187     t=   805805.9
Qu     197561 E=     -398.8582848317 steps=  736 RMS= 0.71253E-03 Markov E=    -413.2203187     t=   805809.1
Qu     197562 E=     -399.3018394739 steps=  466 RMS= 0.97790E-03 Markov E=    -413.2203187     t=   805810.6
Qu     197563 E=     -399.7086912730 steps=  695 RMS= 0.85488E-03 Markov E=    -413.2203187     t=   805813.3
Qu     197564 E=     -392.6117673736 steps=  502 RMS= 0.78805E-03 Markov E=    -413.2203187     t=   805815.0
Qu     197565 E=   147667.2203969350 steps= 3772 RMS= 0.96743E-03 Markov E=    -413.2203187     t=   805834.9
Qu     197566 E=     -413.2202926000 steps=  291 RMS= 0.80000E-03 Markov E=    -413.2203187     t=   805835.7
Qu     197567 E=     -413.2203094362 steps=  426 RMS= 0.93990E-03 Markov E=    -413.2202926     t=   805837.0
Qu     197568 E=     -405.4742843167 steps=  782 RMS= 0.75917E-03 Markov E=    -413.2203094     t=   805840.3
Qu     197569 E=     -393.8188479841 steps=  985 RMS= 0.67449E-03 Markov E=    -413.2203094     t=   805844.7
Qu     197570 E=     -395.4444989711 steps=  525 RMS= 0.80190E-03 Markov E=    -413.2203094     t=   805846.5
Qu     197571 E=     -407.1259811538 steps=  379 RMS= 0.97209E-03 Markov E=    -413.2203094     t=   805847.6
Qu     197572 E=     -405.4431544987 steps=  640 RMS= 0.92299E-03 Markov E=    -413.2203094     t=   805850.1
Qu     197573 E=     -394.9214118537 steps=  478 RMS= 0.86455E-03 Markov E=    -413.2203094     t=   805851.7
Qu     197574 E=     -412.8375455011 steps=  333 RMS= 0.68802E-03 Markov E=    -413.2203094     t=   805852.6
Qu     197575 E=     -408.7509272383 steps=  362 RMS= 0.98010E-03 Markov E=    -413.2203094     t=   805853.7
Qu     197576 E=     -397.8076738190 steps=  611 RMS= 0.94555E-03 Markov E=    -413.2203094     t=   805856.0
Qu     197577 E=     -403.8627575344 steps=  451 RMS= 0.99581E-03 Markov E=    -413.2203094     t=   805857.5
Qu     197578 E=     -379.7339258548 steps=  678 RMS= 0.59061E-03 Markov E=    -413.2203094     t=   805860.2
Qu     197579 E=     -403.8712020507 steps=  367 RMS= 0.86378E-03 Markov E=    -413.2203094     t=   805861.2
Qu     197580 E=     -399.2816192967 steps=  558 RMS= 0.89626E-03 Markov E=    -413.2203094     t=   805863.3
Qu     197581 E=     -398.7293239931 steps=  534 RMS= 0.96110E-03 Markov E=    -413.2203094     t=   805865.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197582  did not converge
Qu     197582 E=     -404.7038004386 steps=  990 RMS= 0.24690     Markov E=    -413.2203094     t=   805869.7
Qu     197583 E=     -407.1259862006 steps=  581 RMS= 0.84029E-03 Markov E=    -413.2203094     t=   805871.9
Qu     197584 E=     -404.3864502522 steps=  311 RMS= 0.91200E-03 Markov E=    -413.2203094     t=   805872.7
Qu     197585 E=     -383.7270831193 steps=  433 RMS= 0.82857E-03 Markov E=    -413.2203094     t=   805874.1
Qu     197586 E=     -405.1530864126 steps=  639 RMS= 0.94596E-03 Markov E=    -413.2203094     t=   805876.7
Qu     197587 E=     -382.2502925475 steps=  460 RMS= 0.84669E-03 Markov E=    -413.2203094     t=   805878.2
Qu     197588 E=     -400.8713447094 steps=  469 RMS= 0.90533E-03 Markov E=    -413.2203094     t=   805879.8
Qu     197589 E=     -404.8075906704 steps=  651 RMS= 0.89560E-03 Markov E=    -413.2203094     t=   805882.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197590  did not converge
Qu     197590 E=  1028120.7954114950 steps= 5855 RMS= 0.24243E-01 Markov E=    -413.2203094     t=   805916.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197591  did not converge
Qu     197591 E=   418319.9697323923 steps= 6626 RMS= 0.28252E-01 Markov E=    -413.2203094     t=   805952.9
WARNING - Quench  197592  did not converge
Qu     197592 E=   600949.1940097470 steps=10000 RMS= 0.48496E-02 Markov E=    -413.2203094     t=   806009.4
Qu     197593 E=     -387.4307482937 steps=  521 RMS= 0.92280E-03 Markov E=    -413.2203094     t=   806011.2
Qu     197594 E=     -395.8439465963 steps=  489 RMS= 0.94665E-03 Markov E=    -413.2203094     t=   806012.9
Qu     197595 E=     -407.1856264272 steps=  587 RMS= 0.98505E-03 Markov E=    -413.2203094     t=   806015.1
Qu     197596 E=     -396.1182013518 steps=  511 RMS= 0.81133E-03 Markov E=    -413.2203094     t=   806016.9
Qu     197597 E=     3297.6487560392 steps=  638 RMS= 0.97848E-03 Markov E=    -413.2203094     t=   806019.4
Qu     197598 E=     -388.4866070639 steps=  917 RMS= 0.90743E-03 Markov E=    -413.2203094     t=   806023.3
Qu     197599 E=     -404.9260597216 steps=  457 RMS= 0.89442E-03 Markov E=    -413.2203094     t=   806024.8
Qu     197600 E=     -398.9694895202 steps=  674 RMS= 0.92355E-03 Markov E=    -413.2203094     t=   806027.4
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     197601 E=     -406.0889840124 steps=  569 RMS= 0.88662E-03 Markov E=    -413.2203094     t=   806029.6
Qu     197602 E=     -413.2202482400 steps=  329 RMS= 0.98187E-03 Markov E=    -413.2203094     t=   806030.5
Qu     197603 E=     -402.7482241005 steps=  735 RMS= 0.83008E-03 Markov E=    -413.2202482     t=   806033.5
Qu     197604 E=     -407.1259561512 steps=  368 RMS= 0.95543E-03 Markov E=    -413.2202482     t=   806034.6
Qu     197605 E=     -413.2202836279 steps=  339 RMS= 0.99472E-03 Markov E=    -413.2202482     t=   806035.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197606  did not converge
Qu     197606 E=   419754.8847889787 steps= 3618 RMS= 0.39347E-01 Markov E=    -413.2202836     t=   806055.4
Qu     197607 E=     -403.3664036606 steps=  641 RMS= 0.88915E-03 Markov E=    -413.2202836     t=   806057.9
Qu     197608 E=     -410.7392103552 steps=  364 RMS= 0.99120E-03 Markov E=    -413.2202836     t=   806058.9
Qu     197609 E=     -395.7649272361 steps=  521 RMS= 0.92017E-03 Markov E=    -413.2202836     t=   806060.7
Qu     197610 E=     -398.9694899342 steps=  413 RMS= 0.89249E-03 Markov E=    -413.2202836     t=   806062.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197611  did not converge
Qu     197611 E=   972345.4002007204 steps= 5460 RMS= 0.52576E-01 Markov E=    -413.2202836     t=   806092.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197612  did not converge
Qu     197612 E=  1004237.9932117720 steps= 6422 RMS= 0.15036     Markov E=    -413.2202836     t=   806128.3
Qu     197613 E=     -404.9260124072 steps=  450 RMS= 0.78565E-03 Markov E=    -413.2202836     t=   806129.8
Qu     197614 E=     -404.9260383001 steps=  449 RMS= 0.97609E-03 Markov E=    -413.2202836     t=   806131.2
Qu     197615 E=     -400.8775304252 steps=  390 RMS= 0.76003E-03 Markov E=    -413.2202836     t=   806132.4
Qu     197616 E=     -404.8948456708 steps=  377 RMS= 0.99428E-03 Markov E=    -413.2202836     t=   806133.5
Qu     197617 E=     -404.0542248728 steps=  639 RMS= 0.79364E-03 Markov E=    -413.2202836     t=   806136.1
Qu     197618 E=     -404.9260588734 steps=  690 RMS= 0.90091E-03 Markov E=    -413.2202836     t=   806138.9
Qu     197619 E=     -413.2203148003 steps=  598 RMS= 0.75000E-03 Markov E=    -413.2202836     t=   806141.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197620  did not converge
Qu     197620 E=   966770.1650779804 steps= 6067 RMS= 0.15993E-01 Markov E=    -413.2203148     t=   806175.7
Qu     197621 E=     -398.9694947178 steps=  666 RMS= 0.84200E-03 Markov E=    -413.2203148     t=   806178.3
Qu     197622 E=     -398.6427853811 steps=  443 RMS= 0.97938E-03 Markov E=    -413.2203148     t=   806179.7
Qu     197623 E=     -406.0823969113 steps=  700 RMS= 0.65832E-03 Markov E=    -413.2203148     t=   806182.6
Qu     197624 E=     -408.0438444214 steps=  476 RMS= 0.99732E-03 Markov E=    -413.2203148     t=   806184.2
Qu     197625 E=     -400.1568334063 steps=  694 RMS= 0.83247E-03 Markov E=    -413.2203148     t=   806187.0
Qu     197626 E=     -405.4431662854 steps=  539 RMS= 0.94291E-03 Markov E=    -413.2203148     t=   806189.0
Qu     197627 E=     -404.5774784846 steps=  399 RMS= 0.94743E-03 Markov E=    -413.2203148     t=   806190.2
Qu     197628 E=     -396.1556557350 steps=  535 RMS= 0.69109E-03 Markov E=    -413.2203148     t=   806192.2
Qu     197629 E=     -398.0671285156 steps=  411 RMS= 0.97216E-03 Markov E=    -413.2203148     t=   806193.5
Qu     197630 E=     -364.7913784216 steps=  751 RMS= 0.94761E-03 Markov E=    -413.2203148     t=   806196.5
Qu     197631 E=     -413.2203250113 steps=  398 RMS= 0.75917E-03 Markov E=    -413.2203148     t=   806197.7
Qu     197632 E=     -401.8704724182 steps=  434 RMS= 0.83143E-03 Markov E=    -413.2203250     t=   806199.1
Qu     197633 E=     -406.3006109199 steps=  390 RMS= 0.85123E-03 Markov E=    -413.2203250     t=   806200.3
Qu     197634 E=     -399.0298607286 steps=  419 RMS= 0.94686E-03 Markov E=    -413.2203250     t=   806201.5
Qu     197635 E=     -410.3267410805 steps=  490 RMS= 0.70320E-03 Markov E=    -413.2203250     t=   806203.1
Qu     197636 E=     -413.2202745339 steps=  326 RMS= 0.91845E-03 Markov E=    -413.2203250     t=   806204.0
Qu     197637 E=     -397.8076764598 steps=  509 RMS= 0.95031E-03 Markov E=    -413.2202745     t=   806205.8
Qu     197638 E=     -394.5836085751 steps=  619 RMS= 0.94961E-03 Markov E=    -413.2202745     t=   806208.3
Qu     197639 E=     -407.9465971460 steps=  427 RMS= 0.95793E-03 Markov E=    -413.2202745     t=   806209.6
Qu     197640 E=     -395.7995436371 steps=  661 RMS= 0.78100E-03 Markov E=    -413.2202745     t=   806212.1
Qu     197641 E=     -413.2203025822 steps=  395 RMS= 0.84885E-03 Markov E=    -413.2202745     t=   806213.3
Qu     197642 E=     -402.1055414072 steps=  549 RMS= 0.95187E-03 Markov E=    -413.2203026     t=   806215.2
Qu     197643 E=     -407.8287139855 steps=  406 RMS= 0.95822E-03 Markov E=    -413.2203026     t=   806216.5
Qu     197644 E=     -378.1591269023 steps=  658 RMS= 0.95875E-03 Markov E=    -413.2203026     t=   806219.0
Qu     197645 E=     -405.4742610397 steps=  567 RMS= 0.98122E-03 Markov E=    -413.2203026     t=   806221.1
Qu     197646 E=     -406.5054787157 steps=  432 RMS= 0.77567E-03 Markov E=    -413.2203026     t=   806222.5
Qu     197647 E=     -401.9302079759 steps=  556 RMS= 0.82013E-03 Markov E=    -413.2203026     t=   806224.5
Qu     197648 E=     -412.8375701092 steps=  353 RMS= 0.81153E-03 Markov E=    -413.2203026     t=   806225.5
Qu     197649 E=     -412.8375378788 steps=  323 RMS= 0.77947E-03 Markov E=    -412.8375701     t=   806226.4
Qu     197650 E=     -398.7975494774 steps=  658 RMS= 0.97379E-03 Markov E=    -412.8375379     t=   806229.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     197651 E=     -400.6992330544 steps=  337 RMS= 0.85657E-03 Markov E=    -412.8375379     t=   806229.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197652  did not converge
Qu     197652 E=   419757.1772070138 steps= 6063 RMS= 0.63712E-02 Markov E=    -412.8375379     t=   806263.9
Qu     197653 E=     -398.7797984757 steps=  501 RMS= 0.82272E-03 Markov E=    -412.8375379     t=   806265.6
Qu     197654 E=     -391.8264735616 steps=  686 RMS= 0.90130E-03 Markov E=    -412.8375379     t=   806268.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197655  did not converge
Qu     197655 E=   419757.5372322107 steps= 6411 RMS= 0.52320E-02 Markov E=    -412.8375379     t=   806303.7
Qu     197656 E=     -392.4368594994 steps=  438 RMS= 0.92940E-03 Markov E=    -412.8375379     t=   806305.1
Qu     197657 E=     -404.9260671772 steps=  503 RMS= 0.92171E-03 Markov E=    -412.8375379     t=   806306.9
Qu     197658 E=     -405.3506087349 steps=  475 RMS= 0.62888E-03 Markov E=    -412.8375379     t=   806308.5
Qu     197659 E=     -406.8061143632 steps=  872 RMS= 0.99071E-03 Markov E=    -412.8375379     t=   806312.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197660  did not converge
Qu     197660 E=   600901.6406502844 steps= 7475 RMS= 0.14873E-01 Markov E=    -412.8375379     t=   806354.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197661  did not converge
Qu     197661 E=  1004245.8248653200 steps= 6831 RMS= 0.35468E-01 Markov E=    -412.8375379     t=   806393.0
Qu     197662 E=     -405.2391397329 steps=  561 RMS= 0.95346E-03 Markov E=    -412.8375379     t=   806395.0
Qu     197663 E=     -408.2294589909 steps=  350 RMS= 0.92644E-03 Markov E=    -412.8375379     t=   806396.0
Qu     197664 E=     -398.6427525216 steps=  578 RMS= 0.90117E-03 Markov E=    -412.8375379     t=   806398.1
Qu     197665 E=     -403.1265081436 steps=  412 RMS= 0.98978E-03 Markov E=    -412.8375379     t=   806399.4
Qu     197666 E=     -405.6245163880 steps=  326 RMS= 0.89260E-03 Markov E=    -412.8375379     t=   806400.3
Qu     197667 E=     -399.3233739835 steps=  670 RMS= 0.98965E-03 Markov E=    -412.8375379     t=   806402.9
Qu     197668 E=     -411.7803615941 steps=  347 RMS= 0.84672E-03 Markov E=    -412.8375379     t=   806403.9
Qu     197669 E=     -398.2486798312 steps=  673 RMS= 0.63883E-03 Markov E=    -411.7803616     t=   806406.5
Qu     197670 E=     -404.5415790912 steps=  353 RMS= 0.97059E-03 Markov E=    -411.7803616     t=   806407.5
Qu     197671 E=     -395.0009919872 steps=  744 RMS= 0.88041E-03 Markov E=    -411.7803616     t=   806410.5
Qu     197672 E=     -388.4855005143 steps=  591 RMS= 0.93840E-03 Markov E=    -411.7803616     t=   806412.7
Qu     197673 E=     -402.5391455726 steps=  495 RMS= 0.92095E-03 Markov E=    -411.7803616     t=   806414.5
Qu     197674 E=     -405.4431729299 steps=  417 RMS= 0.86704E-03 Markov E=    -411.7803616     t=   806415.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197675  did not converge
Qu     197675 E=   557881.5553533216 steps= 4075 RMS= 0.19525E-01 Markov E=    -411.7803616     t=   806438.4
Qu     197676 E=     -387.2425304572 steps=  795 RMS= 0.75107E-03 Markov E=    -411.7803616     t=   806441.5
Qu     197677 E=     -400.8724616567 steps=  810 RMS= 0.67775E-03 Markov E=    -411.7803616     t=   806444.8
Qu     197678 E=     -401.6031433050 steps=  417 RMS= 0.97362E-03 Markov E=    -411.7803616     t=   806446.1
Qu     197679 E=     -405.4431091115 steps=  407 RMS= 0.78001E-03 Markov E=    -411.7803616     t=   806447.4
Qu     197680 E=     -401.5686544201 steps=  789 RMS= 0.92671E-03 Markov E=    -411.7803616     t=   806450.5
Qu     197681 E=     -386.1488698672 steps=  763 RMS= 0.96470E-03 Markov E=    -411.7803616     t=   806453.6
Qu     197682 E=     -396.2656865812 steps=  683 RMS= 0.84324E-03 Markov E=    -411.7803616     t=   806456.3
Qu     197683 E=     -404.6584876267 steps=  593 RMS= 0.85443E-03 Markov E=    -411.7803616     t=   806458.6
Qu     197684 E=     -396.5780312198 steps=  572 RMS= 0.94493E-03 Markov E=    -411.7803616     t=   806460.6
Qu     197685 E=     -405.6583932375 steps=  460 RMS= 0.85320E-03 Markov E=    -411.7803616     t=   806462.1
Qu     197686 E=     -412.1852749152 steps=  515 RMS= 0.98463E-03 Markov E=    -411.7803616     t=   806463.9
Qu     197687 E=     -404.0367133030 steps=  394 RMS= 0.88447E-03 Markov E=    -412.1852749     t=   806465.1
Qu     197688 E=     -397.7114877824 steps=  615 RMS= 0.91541E-03 Markov E=    -412.1852749     t=   806467.4
Qu     197689 E=     -394.3603881205 steps=  598 RMS= 0.67855E-03 Markov E=    -412.1852749     t=   806469.6
Qu     197690 E=     -398.7268988715 steps=  527 RMS= 0.79055E-03 Markov E=    -412.1852749     t=   806471.5
Qu     197691 E=     -407.1259744336 steps=  419 RMS= 0.84705E-03 Markov E=    -412.1852749     t=   806472.8
Qu     197692 E=     -389.9196528257 steps=  494 RMS= 0.64362E-03 Markov E=    -412.1852749     t=   806474.4
Qu     197693 E=     -401.7995498749 steps=  546 RMS= 0.95999E-03 Markov E=    -412.1852749     t=   806476.4
Qu     197694 E=     -393.4063299675 steps=  516 RMS= 0.94338E-03 Markov E=    -412.1852749     t=   806478.2
Qu     197695 E=     -391.2888334731 steps=  699 RMS= 0.99857E-03 Markov E=    -412.1852749     t=   806480.9
Qu     197696 E=     -405.3111061305 steps=  476 RMS= 0.99939E-03 Markov E=    -412.1852749     t=   806482.5
Qu     197697 E=     -388.6350663229 steps=  735 RMS= 0.75816E-03 Markov E=    -412.1852749     t=   806485.6
Qu     197698 E=     -390.9660695137 steps=  674 RMS= 0.80445E-03 Markov E=    -412.1852749     t=   806488.3
Qu     197699 E=     -398.7770462155 steps=  398 RMS= 0.80459E-03 Markov E=    -412.1852749     t=   806489.5
Qu     197700 E=     -413.2202974530 steps=  374 RMS= 0.98292E-03 Markov E=    -412.1852749     t=   806490.7
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     197701 E=     -400.3778435923 steps=  545 RMS= 0.89593E-03 Markov E=    -413.2202975     t=   806492.7
Qu     197702 E=     -412.1852578165 steps=  421 RMS= 0.58079E-03 Markov E=    -413.2202975     t=   806494.0
Qu     197703 E=     -413.2203238887 steps=  532 RMS= 0.87152E-03 Markov E=    -413.2202975     t=   806496.0
Qu     197704 E=     -400.6885004853 steps=  352 RMS= 0.63065E-03 Markov E=    -413.2203239     t=   806497.0
Qu     197705 E=     -403.5176948336 steps=  455 RMS= 0.98203E-03 Markov E=    -413.2203239     t=   806498.5
Qu     197706 E=     -405.9031552985 steps=  467 RMS= 0.96679E-03 Markov E=    -413.2203239     t=   806500.0
Qu     197707 E=     -399.6996247796 steps=  546 RMS= 0.85703E-03 Markov E=    -413.2203239     t=   806502.0
Qu     197708 E=     -402.2221007298 steps=  651 RMS= 0.99475E-03 Markov E=    -413.2203239     t=   806504.6
Qu     197709 E=     -405.1531550424 steps=  668 RMS= 0.85334E-03 Markov E=    -413.2203239     t=   806507.3
Qu     197710 E=     -408.4999553333 steps=  455 RMS= 0.90847E-03 Markov E=    -413.2203239     t=   806508.8
Qu     197711 E=     -405.6326292806 steps=  494 RMS= 0.94163E-03 Markov E=    -413.2203239     t=   806510.5
Qu     197712 E=     -398.3997858391 steps=  880 RMS= 0.66723E-03 Markov E=    -413.2203239     t=   806514.2
Qu     197713 E=     -406.3006282917 steps=  442 RMS= 0.82091E-03 Markov E=    -413.2203239     t=   806515.6
Qu     197714 E=     -405.8166021316 steps=  444 RMS= 0.91867E-03 Markov E=    -413.2203239     t=   806517.0
Qu     197715 E=     -413.2203119973 steps=  384 RMS= 0.68712E-03 Markov E=    -413.2203239     t=   806518.1
Qu     197716 E=     -401.7467454831 steps=  372 RMS= 0.93925E-03 Markov E=    -413.2203120     t=   806519.2
Qu     197717 E=     -395.6657347426 steps=  731 RMS= 0.85455E-03 Markov E=    -413.2203120     t=   806522.1
Qu     197718 E=     -398.6388510245 steps=  640 RMS= 0.69842E-03 Markov E=    -413.2203120     t=   806524.5
Qu     197719 E=     -394.0610126248 steps=  575 RMS= 0.96279E-03 Markov E=    -413.2203120     t=   806526.6
Qu     197720 E=     -399.9258132462 steps=  503 RMS= 0.68061E-03 Markov E=    -413.2203120     t=   806528.3
Qu     197721 E=     -407.1259525193 steps=  391 RMS= 0.98991E-03 Markov E=    -413.2203120     t=   806529.5
Qu     197722 E=     -402.9339302392 steps=  397 RMS= 0.95933E-03 Markov E=    -413.2203120     t=   806530.7
Qu     197723 E=     -405.3111058740 steps=  685 RMS= 0.91241E-03 Markov E=    -413.2203120     t=   806533.4
Qu     197724 E=     -411.2324256458 steps=  377 RMS= 0.93948E-03 Markov E=    -413.2203120     t=   806534.5
Qu     197725 E=     -413.2202782077 steps=  298 RMS= 0.97433E-03 Markov E=    -413.2203120     t=   806535.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197726  did not converge
Qu     197726 E=   557875.9523067261 steps= 7769 RMS= 0.10230E-01 Markov E=    -413.2202782     t=   806577.8
Qu     197727 E=     -407.6790379714 steps=  543 RMS= 0.95268E-03 Markov E=    -413.2202782     t=   806579.8
Qu     197728 E=     -404.8075837711 steps=  412 RMS= 0.78292E-03 Markov E=    -413.2202782     t=   806581.0
Qu     197729 E=     -397.1687543064 steps=  640 RMS= 0.96566E-03 Markov E=    -413.2202782     t=   806583.4
Qu     197730 E=     -397.8779900922 steps=  621 RMS= 0.76165E-03 Markov E=    -413.2202782     t=   806585.8
Qu     197731 E=     -398.8129988272 steps=  536 RMS= 0.86827E-03 Markov E=    -413.2202782     t=   806587.7
Qu     197732 E=     -413.2202369454 steps=  444 RMS= 0.97809E-03 Markov E=    -413.2202782     t=   806589.2
Qu     197733 E=     -400.9708672176 steps=  518 RMS= 0.95660E-03 Markov E=    -413.2202369     t=   806591.0
Qu     197734 E=     -398.3176548789 steps=  509 RMS= 0.79198E-03 Markov E=    -413.2202369     t=   806592.8
Qu     197735 E=     -400.8713427911 steps=  437 RMS= 0.89689E-03 Markov E=    -413.2202369     t=   806594.3
Qu     197736 E=     -394.4616286750 steps=  528 RMS= 0.88128E-03 Markov E=    -413.2202369     t=   806596.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197737  did not converge
Qu     197737 E=  1030999.8366942530 steps= 6530 RMS= 0.77072E-01 Markov E=    -413.2202369     t=   806633.1
Qu     197738 E=     -398.6427560949 steps=  430 RMS= 0.67419E-03 Markov E=    -413.2202369     t=   806634.4
Qu     197739 E=     -402.3549305967 steps=  750 RMS= 0.94221E-03 Markov E=    -413.2202369     t=   806637.5
Qu     197740 E=     -406.3006066835 steps=  422 RMS= 0.95683E-03 Markov E=    -413.2202369     t=   806638.9
Qu     197741 E=     -398.5039980218 steps=  642 RMS= 0.58895E-03 Markov E=    -413.2202369     t=   806641.4
Qu     197742 E=     -397.8077330501 steps=  512 RMS= 0.92595E-03 Markov E=    -413.2202369     t=   806643.2
Qu     197743 E=     -389.2846796611 steps=  502 RMS= 0.63596E-03 Markov E=    -413.2202369     t=   806644.9
Qu     197744 E=     -391.0247378771 steps=  692 RMS= 0.72652E-03 Markov E=    -413.2202369     t=   806647.7
Qu     197745 E=     -407.1259369759 steps=  378 RMS= 0.93098E-03 Markov E=    -413.2202369     t=   806648.8
Qu     197746 E=     -378.9911897774 steps=  662 RMS= 0.89419E-03 Markov E=    -413.2202369     t=   806651.5
Qu     197747 E=     -407.1259721709 steps=  420 RMS= 0.92016E-03 Markov E=    -413.2202369     t=   806652.8
Qu     197748 E=     -376.6211936233 steps=  810 RMS= 0.82295E-03 Markov E=    -413.2202369     t=   806656.2
Qu     197749 E=     -410.7392222734 steps=  369 RMS= 0.99382E-03 Markov E=    -413.2202369     t=   806657.3
Qu     197750 E=     -411.2324317470 steps=  365 RMS= 0.82200E-03 Markov E=    -413.2202369     t=   806658.4
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     197751 E=     -405.9333090529 steps=  477 RMS= 0.98224E-03 Markov E=    -413.2202369     t=   806660.0
Qu     197752 E=     -396.8632417280 steps= 1260 RMS= 0.86492E-03 Markov E=    -413.2202369     t=   806666.1
Qu     197753 E=     -393.4288659349 steps=  385 RMS= 0.97795E-03 Markov E=    -413.2202369     t=   806667.2
Qu     197754 E=     -386.8444459776 steps= 1005 RMS= 0.95969E-03 Markov E=    -413.2202369     t=   806671.8
Qu     197755 E=     -398.9680495570 steps=  459 RMS= 0.99103E-03 Markov E=    -413.2202369     t=   806673.3
Qu     197756 E=     -407.9466090754 steps=  463 RMS= 0.65664E-03 Markov E=    -413.2202369     t=   806674.8
Qu     197757 E=     -401.0354398117 steps=  366 RMS= 0.97475E-03 Markov E=    -413.2202369     t=   806675.9
Qu     197758 E=     -397.8091665183 steps=  588 RMS= 0.82267E-03 Markov E=    -413.2202369     t=   806678.1
Qu     197759 E=     -397.8076923676 steps=  467 RMS= 0.85515E-03 Markov E=    -413.2202369     t=   806679.6
Qu     197760 E=     -407.1856124486 steps=  419 RMS= 0.88857E-03 Markov E=    -413.2202369     t=   806681.0
Qu     197761 E=     -404.9260591983 steps=  382 RMS= 0.88225E-03 Markov E=    -413.2202369     t=   806682.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197762  did not converge
Qu     197762 E=   400974.5891293484 steps= 7469 RMS= 0.92894E-02 Markov E=    -413.2202369     t=   806724.4
Qu     197763 E=     -407.1856244166 steps=  408 RMS= 0.91203E-03 Markov E=    -413.2202369     t=   806725.6
Qu     197764 E=     -406.4695339931 steps=  430 RMS= 0.87497E-03 Markov E=    -413.2202369     t=   806727.0
Qu     197765 E=     -404.1426177886 steps=  971 RMS= 0.93728E-03 Markov E=    -413.2202369     t=   806731.3
Qu     197766 E=     -411.2324304321 steps=  359 RMS= 0.71527E-03 Markov E=    -413.2202369     t=   806732.4
WARNING - Quench  197767  did not converge
Qu     197767 E=   413680.8461939623 steps=10000 RMS= 0.36275     Markov E=    -411.2324304     t=   806788.1
Qu     197768 E=     -400.6140650864 steps=  398 RMS= 0.97786E-03 Markov E=    -411.2324304     t=   806789.3
Qu     197769 E=     -397.0278279947 steps=  735 RMS= 0.83898E-03 Markov E=    -411.2324304     t=   806792.3
Qu     197770 E=     -411.2323955362 steps=  302 RMS= 0.84402E-03 Markov E=    -411.2324304     t=   806793.2
Qu     197771 E=     -404.5774544082 steps=  502 RMS= 0.98557E-03 Markov E=    -411.2323955     t=   806795.0
Qu     197772 E=     -413.2203192376 steps=  395 RMS= 0.96787E-03 Markov E=    -411.2323955     t=   806796.1
Qu     197773 E=     -407.1259673742 steps=  415 RMS= 0.66418E-03 Markov E=    -413.2203192     t=   806797.4
Qu     197774 E=     -407.8287153319 steps=  375 RMS= 0.81624E-03 Markov E=    -413.2203192     t=   806798.5
Qu     197775 E=     -406.0685055834 steps=  480 RMS= 0.77724E-03 Markov E=    -413.2203192     t=   806800.1
Qu     197776 E=     -407.1259339433 steps=  394 RMS= 0.89728E-03 Markov E=    -413.2203192     t=   806801.3
Qu     197777 E=     -407.8032275681 steps=  385 RMS= 0.97653E-03 Markov E=    -413.2203192     t=   806802.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197778  did not converge
Qu     197778 E=   972348.6835003541 steps= 5972 RMS= 0.47230E-01 Markov E=    -413.2203192     t=   806836.0
Qu     197779 E=     -397.3337876455 steps=  400 RMS= 0.79777E-03 Markov E=    -413.2203192     t=   806837.2
Qu     197780 E=     -404.6587768515 steps=  899 RMS= 0.66328E-03 Markov E=    -413.2203192     t=   806841.1
Qu     197781 E=     -407.1856255021 steps=  635 RMS= 0.88931E-03 Markov E=    -413.2203192     t=   806843.7
Qu     197782 E=     -410.4531047687 steps=  383 RMS= 0.84701E-03 Markov E=    -413.2203192     t=   806844.8
Qu     197783 E=     -405.0765813445 steps=  486 RMS= 0.86069E-03 Markov E=    -413.2203192     t=   806846.5
Qu     197784 E=     -404.7762363836 steps=  490 RMS= 0.91125E-03 Markov E=    -413.2203192     t=   806848.2
Qu     197785 E=     -403.8076879563 steps=  349 RMS= 0.88186E-03 Markov E=    -413.2203192     t=   806849.2
Qu     197786 E=     -413.2202989925 steps=  548 RMS= 0.92167E-03 Markov E=    -413.2203192     t=   806851.2
Qu     197787 E=     -400.9810001457 steps=  712 RMS= 0.94575E-03 Markov E=    -413.2202990     t=   806854.1
Qu     197788 E=     -376.8746540507 steps=  844 RMS= 0.66695E-03 Markov E=    -413.2202990     t=   806857.6
Qu     197789 E=     -413.2203054464 steps=  453 RMS= 0.94306E-03 Markov E=    -413.2202990     t=   806859.1
Qu     197790 E=     -402.2551261718 steps=  482 RMS= 0.94804E-03 Markov E=    -413.2203054     t=   806860.7
Qu     197791 E=     -405.1531666830 steps=  506 RMS= 0.95254E-03 Markov E=    -413.2203054     t=   806862.5
Qu     197792 E=     -395.9678601286 steps=  500 RMS= 0.98766E-03 Markov E=    -413.2203054     t=   806864.2
Qu     197793 E=     -407.1259742616 steps=  417 RMS= 0.96726E-03 Markov E=    -413.2203054     t=   806865.5
Qu     197794 E=     -404.2467116926 steps=  580 RMS= 0.95995E-03 Markov E=    -413.2203054     t=   806867.7
Qu     197795 E=     -404.7040893935 steps=  504 RMS= 0.76162E-03 Markov E=    -413.2203054     t=   806869.4
Qu     197796 E=     -407.8032107888 steps=  382 RMS= 0.99881E-03 Markov E=    -413.2203054     t=   806870.5
WARNING - Quench  197797  did not converge
Qu     197797 E=  1004249.9878174790 steps=10000 RMS= 0.70219     Markov E=    -413.2203054     t=   806926.4
Qu     197798 E=     -413.2203155271 steps=  539 RMS= 0.91003E-03 Markov E=    -413.2203054     t=   806928.4
Qu     197799 E=     -406.1657632440 steps=  408 RMS= 0.76878E-03 Markov E=    -413.2203155     t=   806929.6
Qu     197800 E=     -397.8077091796 steps=  614 RMS= 0.76530E-03 Markov E=    -413.2203155     t=   806932.0
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     197801 E=     -403.9977276685 steps=  758 RMS= 0.92606E-03 Markov E=    -413.2203155     t=   806935.2
Qu     197802 E=     -407.1259531569 steps=  393 RMS= 0.82814E-03 Markov E=    -413.2203155     t=   806936.4
WARNING - Quench  197803  did not converge
Qu     197803 E=   413668.9690073814 steps=10000 RMS=  3.2407     Markov E=    -413.2203155     t=   806992.1
WARNING - Quench  197804  did not converge
Qu     197804 E=   974564.3914057964 steps=10000 RMS=  4.6849     Markov E=    -413.2203155     t=   807047.7
Qu     197805 E=     -388.1704759103 steps=  494 RMS= 0.92008E-03 Markov E=    -413.2203155     t=   807049.4
Qu     197806 E=     -404.9260616873 steps=  501 RMS= 0.90909E-03 Markov E=    -413.2203155     t=   807051.1
Qu     197807 E=     -392.1945013196 steps=  823 RMS= 0.77120E-03 Markov E=    -413.2203155     t=   807054.6
Qu     197808 E=     -402.7573250816 steps=  740 RMS= 0.96242E-03 Markov E=    -413.2203155     t=   807057.7
WARNING - Quench  197809  did not converge
Qu     197809 E=  2314702.1182102630 steps=10000 RMS=  4.7011     Markov E=    -413.2203155     t=   807113.4
Qu     197810 E=     -406.2057136874 steps=  391 RMS= 0.89636E-03 Markov E=    -413.2203155     t=   807114.6
Qu     197811 E=     -407.1856275869 steps=  565 RMS= 0.84396E-03 Markov E=    -413.2203155     t=   807116.7
Qu     197812 E=     -396.6699091922 steps=  478 RMS= 0.70851E-03 Markov E=    -413.2203155     t=   807118.3
Qu     197813 E=     -382.3464653939 steps=  504 RMS= 0.98505E-03 Markov E=    -413.2203155     t=   807120.1
Qu     197814 E=     -405.3987067378 steps=  617 RMS= 0.80960E-03 Markov E=    -413.2203155     t=   807122.4
Qu     197815 E=     -394.5178133324 steps=  521 RMS= 0.87623E-03 Markov E=    -413.2203155     t=   807124.2
Qu     197816 E=     -407.8287255960 steps=  455 RMS= 0.98723E-03 Markov E=    -413.2203155     t=   807125.7
Qu     197817 E=     -369.3974880750 steps=  505 RMS= 0.95443E-03 Markov E=    -413.2203155     t=   807127.5
Qu     197818 E=     -398.6427704920 steps=  486 RMS= 0.77495E-03 Markov E=    -413.2203155     t=   807129.1
Qu     197819 E=     -397.8077099531 steps=  527 RMS= 0.97764E-03 Markov E=    -413.2203155     t=   807131.0
Qu     197820 E=     -401.8522640380 steps=  465 RMS= 0.97555E-03 Markov E=    -413.2203155     t=   807132.6
Qu     197821 E=     -397.8077190657 steps=  489 RMS= 0.74180E-03 Markov E=    -413.2203155     t=   807134.3
Qu     197822 E=     -406.5055171373 steps=  379 RMS= 0.94084E-03 Markov E=    -413.2203155     t=   807135.4
Qu     197823 E=     -406.4654904564 steps=  353 RMS= 0.90651E-03 Markov E=    -413.2203155     t=   807136.4
Qu     197824 E=     -398.9680432832 steps=  539 RMS= 0.89900E-03 Markov E=    -413.2203155     t=   807138.3
Qu     197825 E=     -406.1657696546 steps=  379 RMS= 0.94910E-03 Markov E=    -413.2203155     t=   807139.5
Qu     197826 E=     -413.2203111255 steps=  350 RMS= 0.93792E-03 Markov E=    -413.2203155     t=   807140.5
Qu     197827 E=     -397.2210305545 steps=  607 RMS= 0.99018E-03 Markov E=    -413.2203111     t=   807142.8
Qu     197828 E=     -407.1845588285 steps=  736 RMS= 0.87870E-03 Markov E=    -413.2203111     t=   807145.8
Qu     197829 E=     -389.7201746955 steps=  856 RMS= 0.90235E-03 Markov E=    -413.2203111     t=   807149.6
Qu     197830 E=     -386.8480055217 steps=  620 RMS= 0.91931E-03 Markov E=    -413.2203111     t=   807152.0
WARNING - Quench  197831  did not converge
Qu     197831 E=  1004248.0166106960 steps=10000 RMS=  5.7420     Markov E=    -413.2203111     t=   807207.0
Qu     197832 E=     -404.0542039184 steps=  620 RMS= 0.98432E-03 Markov E=    -413.2203111     t=   807209.4
Qu     197833 E=     -413.2202792934 steps=  343 RMS= 0.82257E-03 Markov E=    -413.2203111     t=   807210.3
Qu     197834 E=     -403.7434948428 steps=  467 RMS= 0.76072E-03 Markov E=    -413.2202793     t=   807211.8
Qu     197835 E=     -413.2202994807 steps=  299 RMS= 0.92993E-03 Markov E=    -413.2202793     t=   807212.6
Qu     197836 E=     -406.8254795124 steps=  427 RMS= 0.97820E-03 Markov E=    -413.2202995     t=   807214.0
Qu     197837 E=     -404.8278024139 steps=  685 RMS= 0.98939E-03 Markov E=    -413.2202995     t=   807216.7
Qu     197838 E=     -400.4351159601 steps=  445 RMS= 0.92638E-03 Markov E=    -413.2202995     t=   807218.1
Qu     197839 E=     -413.2203071010 steps=  412 RMS= 0.96889E-03 Markov E=    -413.2202995     t=   807219.3
Qu     197840 E=     -404.8948622913 steps=  650 RMS= 0.97333E-03 Markov E=    -413.2203071     t=   807221.9
Qu     197841 E=     -398.6315808058 steps=  443 RMS= 0.99882E-03 Markov E=    -413.2203071     t=   807223.3
Qu     197842 E=     -398.9694858207 steps=  474 RMS= 0.94196E-03 Markov E=    -413.2203071     t=   807224.8
Qu     197843 E=     -407.1259305572 steps=  392 RMS= 0.86820E-03 Markov E=    -413.2203071     t=   807226.0
Qu     197844 E=     -386.5348149779 steps=  511 RMS= 0.96596E-03 Markov E=    -413.2203071     t=   807227.7
Qu     197845 E=     -396.5455991639 steps=  725 RMS= 0.93180E-03 Markov E=    -413.2203071     t=   807230.7
Qu     197846 E=     -397.9125539023 steps=  477 RMS= 0.90311E-03 Markov E=    -413.2203071     t=   807232.2
Qu     197847 E=     -413.2202962560 steps=  461 RMS= 0.93498E-03 Markov E=    -413.2203071     t=   807233.7
Qu     197848 E=     -407.1259550339 steps=  399 RMS= 0.95603E-03 Markov E=    -413.2202963     t=   807234.9
Qu     197849 E=     -400.6992238080 steps=  404 RMS= 0.85904E-03 Markov E=    -413.2202963     t=   807236.2
Qu     197850 E=     -413.2202910468 steps=  298 RMS= 0.89046E-03 Markov E=    -413.2202963     t=   807236.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     197851 E=     -407.2311611288 steps=  532 RMS= 0.99774E-03 Markov E=    -413.2202910     t=   807238.8
Qu     197852 E=     -404.9260626980 steps=  462 RMS= 0.98089E-03 Markov E=    -413.2202910     t=   807240.3
Qu     197853 E=     -405.2007475588 steps=  454 RMS= 0.98546E-03 Markov E=    -413.2202910     t=   807241.7
Qu     197854 E=     -392.3877279134 steps=  814 RMS= 0.73097E-03 Markov E=    -413.2202910     t=   807245.1
Qu     197855 E=     -404.8075800132 steps=  512 RMS= 0.98306E-03 Markov E=    -413.2202910     t=   807246.8
Qu     197856 E=     -411.2324275511 steps=  392 RMS= 0.81716E-03 Markov E=    -413.2202910     t=   807248.0
Qu     197857 E=     -404.8075817494 steps=  617 RMS= 0.92298E-03 Markov E=    -413.2202910     t=   807250.3
Qu     197858 E=     -407.1855920670 steps=  387 RMS= 0.74940E-03 Markov E=    -413.2202910     t=   807251.5
WARNING - Quench  197859  did not converge
Qu     197859 E=  1027429.3638239240 steps=10000 RMS= 0.57365     Markov E=    -413.2202910     t=   807305.9
Qu     197860 E=     -384.3865727535 steps=  703 RMS= 0.82124E-03 Markov E=    -413.2202910     t=   807308.6
Qu     197861 E=     -413.2202712777 steps=  351 RMS= 0.92738E-03 Markov E=    -413.2202910     t=   807309.6
Qu     197862 E=     -408.3612685950 steps=  453 RMS= 0.60666E-03 Markov E=    -413.2202713     t=   807311.1
Qu     197863 E=     -411.2324059826 steps=  353 RMS= 0.89567E-03 Markov E=    -413.2202713     t=   807312.1
Qu     197864 E=     -402.7349942180 steps=  406 RMS= 0.99309E-03 Markov E=    -411.2324060     t=   807313.3
Qu     197865 E=     -411.2324072290 steps=  341 RMS= 0.99779E-03 Markov E=    -411.2324060     t=   807314.2
Qu     197866 E=     -410.8087429454 steps=  381 RMS= 0.93875E-03 Markov E=    -411.2324072     t=   807315.3
Qu     197867 E=     -400.7823599792 steps=  524 RMS= 0.96368E-03 Markov E=    -411.2324072     t=   807317.1
Qu     197868 E=     -395.8692763238 steps=  526 RMS= 0.91900E-03 Markov E=    -411.2324072     t=   807318.9
Qu     197869 E=     -407.2311523862 steps=  318 RMS= 0.91460E-03 Markov E=    -411.2324072     t=   807319.8
Qu     197870 E=     -403.5436089785 steps=  380 RMS= 0.96588E-03 Markov E=    -411.2324072     t=   807320.9
Qu     197871 E=     -408.0712190231 steps=  322 RMS= 0.97260E-03 Markov E=    -411.2324072     t=   807321.7
Qu     197872 E=     -406.5092127848 steps=  693 RMS= 0.86839E-03 Markov E=    -408.0712190     t=   807324.4
Qu     197873 E=     -406.5081022815 steps=  520 RMS= 0.83511E-03 Markov E=    -408.0712190     t=   807326.3
Qu     197874 E=     -405.6419449799 steps=  481 RMS= 0.90822E-03 Markov E=    -408.0712190     t=   807327.9
Qu     197875 E=     -401.6825065451 steps=  682 RMS= 0.95699E-03 Markov E=    -408.0712190     t=   807330.6
Qu     197876 E=     -406.0421296623 steps=  343 RMS= 0.86053E-03 Markov E=    -408.0712190     t=   807331.5
Qu     197877 E=     -410.6857194179 steps=  447 RMS= 0.91720E-03 Markov E=    -408.0712190     t=   807333.0
Qu     197878 E=     -388.3417808946 steps=  975 RMS= 0.66931E-03 Markov E=    -410.6857194     t=   807337.2
Qu     197879 E=     -408.7517464846 steps=  429 RMS= 0.88649E-03 Markov E=    -410.6857194     t=   807338.5
Qu     197880 E=     -405.3132242206 steps=  594 RMS= 0.99054E-03 Markov E=    -410.6857194     t=   807340.7
Qu     197881 E=     -409.8615542941 steps=  395 RMS= 0.99661E-03 Markov E=    -410.6857194     t=   807341.8
Qu     197882 E=     -408.7517686084 steps=  453 RMS= 0.92969E-03 Markov E=    -410.6857194     t=   807343.3
Qu     197883 E=     -401.6862375292 steps=  693 RMS= 0.84578E-03 Markov E=    -410.6857194     t=   807346.0
Qu     197884 E=     -408.7517799091 steps=  475 RMS= 0.97039E-03 Markov E=    -410.6857194     t=   807347.6
Qu     197885 E=     -394.0706239888 steps=  651 RMS= 0.97212E-03 Markov E=    -410.6857194     t=   807350.0
Qu     197886 E=     -387.0688856363 steps=  908 RMS= 0.82753E-03 Markov E=    -410.6857194     t=   807353.8
Qu     197887 E=     -406.5432536704 steps=  348 RMS= 0.74731E-03 Markov E=    -410.6857194     t=   807354.8
Qu     197888 E=     -406.5432277920 steps=  330 RMS= 0.86234E-03 Markov E=    -410.6857194     t=   807355.7
Qu     197889 E=     -410.6857400000 steps=  453 RMS= 0.93331E-03 Markov E=    -410.6857194     t=   807357.1
Qu     197890 E=     -410.6857189586 steps=  489 RMS= 0.92161E-03 Markov E=    -410.6857400     t=   807358.7
Qu     197891 E=     -410.6857288751 steps=  341 RMS= 0.93038E-03 Markov E=    -410.6857190     t=   807359.7
Qu     197892 E=     -381.9446545731 steps=  543 RMS= 0.81313E-03 Markov E=    -410.6857289     t=   807361.6
Qu     197893 E=     -410.6857314359 steps=  473 RMS= 0.90793E-03 Markov E=    -410.6857289     t=   807363.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197894  did not converge
Qu     197894 E=   555986.9265870437 steps=  231 RMS=  53.705     Markov E=    -410.6857314     t=   807364.4
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     197895 E=     -408.7517801173 steps=  559 RMS= 0.85038E-03 Markov E=    -410.6857314     t=   807366.3
Qu     197896 E=     -392.7019094208 steps=  552 RMS= 0.94421E-03 Markov E=    -410.6857314     t=   807368.3
Qu     197897 E=     -408.7517875815 steps=  369 RMS= 0.99353E-03 Markov E=    -410.6857314     t=   807369.3
Qu     197898 E=     -394.5820438417 steps=  938 RMS= 0.82355E-03 Markov E=    -410.6857314     t=   807373.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197899  did not converge
Qu     197899 E=  1672504.8941585170 steps= 5315 RMS= 0.61915E-01 Markov E=    -410.6857314     t=   807402.6
Qu     197900 E=     -399.1733258980 steps=  587 RMS= 0.92997E-03 Markov E=    -410.6857314     t=   807404.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     197901 E=     -405.8687521810 steps=  364 RMS= 0.94168E-03 Markov E=    -410.6857314     t=   807405.9
Qu     197902 E=     -410.6857161317 steps=  340 RMS= 0.86887E-03 Markov E=    -410.6857314     t=   807406.8
Qu     197903 E=     -408.7517723154 steps=  399 RMS= 0.97139E-03 Markov E=    -410.6857161     t=   807408.0
Qu     197904 E=     -411.0441032368 steps=  654 RMS= 0.94998E-03 Markov E=    -410.6857161     t=   807410.5
Qu     197905 E=     -410.6857060661 steps=  360 RMS= 0.91736E-03 Markov E=    -411.0441032     t=   807411.6
Qu     197906 E=     -408.7517645870 steps=  488 RMS= 0.89361E-03 Markov E=    -410.6857061     t=   807413.2
Qu     197907 E=     -410.6857254875 steps=  448 RMS= 0.98445E-03 Markov E=    -410.6857061     t=   807414.7
Qu     197908 E=     -410.6855391137 steps=  604 RMS= 0.85474E-03 Markov E=    -410.6857255     t=   807416.9
Qu     197909 E=     -409.2284302340 steps=  664 RMS= 0.94839E-03 Markov E=    -410.6855391     t=   807419.5
Qu     197910 E=     -408.7517718458 steps=  409 RMS= 0.76871E-03 Markov E=    -410.6855391     t=   807420.8
Qu     197911 E=     -410.6857103181 steps=  450 RMS= 0.98765E-03 Markov E=    -410.6855391     t=   807422.2
Qu     197912 E=     -389.7319055070 steps=  903 RMS= 0.94268E-03 Markov E=    -410.6857103     t=   807426.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197913  did not converge
Qu     197913 E=   403038.0973766987 steps= 8498 RMS= 0.15022E-01 Markov E=    -410.6857103     t=   807472.7
Qu     197914 E=     -383.3227711508 steps=  625 RMS= 0.90193E-03 Markov E=    -410.6857103     t=   807475.1
Qu     197915 E=     -410.6432975045 steps= 1769 RMS= 0.92578E-03 Markov E=    -410.6857103     t=   807483.8
Qu     197916 E=     -410.6823917437 steps=  910 RMS= 0.85813E-03 Markov E=    -410.6432975     t=   807487.8
Qu     197917 E=     -410.6856741735 steps=  381 RMS= 0.88403E-03 Markov E=    -410.6823917     t=   807488.9
Qu     197918 E=     -408.7517877756 steps=  439 RMS= 0.97790E-03 Markov E=    -410.6856742     t=   807490.2
Qu     197919 E=     -408.6272473832 steps=  802 RMS= 0.81126E-03 Markov E=    -410.6856742     t=   807493.7
Qu     197920 E=     -391.5130576501 steps=  518 RMS= 0.79638E-03 Markov E=    -410.6856742     t=   807495.4
Qu     197921 E=     -410.6856898987 steps=  383 RMS= 0.96661E-03 Markov E=    -410.6856742     t=   807496.6
Qu     197922 E=     -410.6857064628 steps=  366 RMS= 0.97087E-03 Markov E=    -410.6856899     t=   807497.6
Qu     197923 E=     -410.6856744492 steps=  383 RMS= 0.88637E-03 Markov E=    -410.6857065     t=   807498.7
Qu     197924 E=     -410.6857159958 steps=  341 RMS= 0.90852E-03 Markov E=    -410.6856744     t=   807499.7
Qu     197925 E=     -410.6857003262 steps=  338 RMS= 0.82009E-03 Markov E=    -410.6857160     t=   807500.6
Qu     197926 E=     -410.6857297500 steps=  384 RMS= 0.98310E-03 Markov E=    -410.6857003     t=   807501.7
Qu     197927 E=     -403.3965582322 steps=  584 RMS= 0.99933E-03 Markov E=    -410.6857297     t=   807503.8
Qu     197928 E=     -411.3364425749 steps=  508 RMS= 0.93154E-03 Markov E=    -410.6857297     t=   807505.6
Qu     197929 E=     -411.3364141264 steps=  358 RMS= 0.72913E-03 Markov E=    -411.3364426     t=   807506.6
Qu     197930 E=     -408.0442014888 steps=  480 RMS= 0.93771E-03 Markov E=    -411.3364141     t=   807508.2
Qu     197931 E=     -408.0442131946 steps=  557 RMS= 0.99796E-03 Markov E=    -411.3364141     t=   807510.2
Qu     197932 E=     -403.9699816689 steps=  569 RMS= 0.88743E-03 Markov E=    -411.3364141     t=   807512.2
Qu     197933 E=     -412.9629380523 steps=  468 RMS= 0.99094E-03 Markov E=    -411.3364141     t=   807513.8
Qu     197934 E=     -398.4404640343 steps=  361 RMS= 0.76981E-03 Markov E=    -412.9629381     t=   807514.8
Qu     197935 E=     -412.9628837130 steps=  327 RMS= 0.89988E-03 Markov E=    -412.9629381     t=   807515.7
Qu     197936 E=     -410.4127433974 steps=  470 RMS= 0.85803E-03 Markov E=    -412.9628837     t=   807517.2
Qu     197937 E=     -412.9629408098 steps=  393 RMS= 0.86720E-03 Markov E=    -412.9628837     t=   807518.3
Qu     197938 E=     -412.9629314321 steps=  373 RMS= 0.88938E-03 Markov E=    -412.9629408     t=   807519.4
Qu     197939 E=     -408.0484836811 steps=  345 RMS= 0.83476E-03 Markov E=    -412.9629314     t=   807520.4
Qu     197940 E=     -412.9629034650 steps=  343 RMS= 0.99278E-03 Markov E=    -412.9629314     t=   807521.3
Qu     197941 E=     -401.0942114925 steps=  651 RMS= 0.71148E-03 Markov E=    -412.9629035     t=   807523.8
Qu     197942 E=     -406.4232056295 steps=  409 RMS= 0.89634E-03 Markov E=    -412.9629035     t=   807525.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197943  did not converge
Qu     197943 E=   415031.5542311733 steps= 9821 RMS= 0.35400E-02 Markov E=    -412.9629035     t=   807578.3
Qu     197944 E=     -411.3364217090 steps=  380 RMS= 0.91469E-03 Markov E=    -412.9629035     t=   807579.4
Qu     197945 E=     -411.3364244127 steps=  340 RMS= 0.68208E-03 Markov E=    -412.9629035     t=   807580.3
Qu     197946 E=     -407.8664756278 steps=  344 RMS= 0.97144E-03 Markov E=    -412.9629035     t=   807581.3
Qu     197947 E=     -410.4127274058 steps=  392 RMS= 0.86763E-03 Markov E=    -412.9629035     t=   807582.4
Qu     197948 E=     -397.9172164631 steps=  725 RMS= 0.93967E-03 Markov E=    -412.9629035     t=   807585.3
Qu     197949 E=     2963.9729489529 steps=  757 RMS= 0.86010E-03 Markov E=    -412.9629035     t=   807588.3
Qu     197950 E=     -406.2206276666 steps=  372 RMS= 0.93746E-03 Markov E=    -412.9629035     t=   807589.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     197951 E=     -408.0484951581 steps=  440 RMS= 0.98068E-03 Markov E=    -412.9629035     t=   807590.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197952  did not converge
Qu     197952 E=   977998.6188427946 steps= 7236 RMS= 0.30018E-01 Markov E=    -412.9629035     t=   807629.7
Qu     197953 E=     -407.1358621580 steps=  384 RMS= 0.92449E-03 Markov E=    -412.9629035     t=   807630.9
Qu     197954 E=     -392.7222106696 steps=  591 RMS= 0.91694E-03 Markov E=    -412.9629035     t=   807633.0
Qu     197955 E=     -406.2206451131 steps=  362 RMS= 0.67394E-03 Markov E=    -412.9629035     t=   807634.1
Qu     197956 E=     -388.8037822782 steps=  577 RMS= 0.95996E-03 Markov E=    -412.9629035     t=   807636.2
Qu     197957 E=     -376.6520294868 steps=  495 RMS= 0.99129E-03 Markov E=    -412.9629035     t=   807637.8
Qu     197958 E=     -405.3019914765 steps=  345 RMS= 0.91856E-03 Markov E=    -412.9629035     t=   807638.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197959  did not converge
Qu     197959 E=   431497.4710779265 steps= 3902 RMS= 0.22661E-02 Markov E=    -412.9629035     t=   807660.0
Qu     197960 E=     -410.4127199062 steps=  354 RMS= 0.93454E-03 Markov E=    -412.9629035     t=   807661.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  197961  did not converge
Qu     197961 E=   988823.4618401098 steps= 8691 RMS= 0.56234E-01 Markov E=    -412.9629035     t=   807708.6
Qu     197962 E=     -406.1517535563 steps=  560 RMS= 0.82687E-03 Markov E=    -412.9629035     t=   807710.6
Qu     197963 E=     -406.1517391513 steps=  505 RMS= 0.92478E-03 Markov E=    -412.9629035     t=   807712.3
Qu     197964 E=     -396.1025487222 steps=  619 RMS= 0.76709E-03 Markov E=    -412.9629035     t=   807714.6
Qu     197965 E=     -411.3364348897 steps=  320 RMS= 0.90773E-03 Markov E=    -412.9629035     t=   807715.5
Qu     197966 E=     -407.0300639106 steps=  333 RMS= 0.98929E-03 Markov E=    -412.9629035     t=   807716.4
Qu     197967 E=     -408.3769662969 steps=  522 RMS= 0.93283E-03 Markov E=    -412.9629035     t=   807718.2
Qu     197968 E=     -410.4127290249 steps=  391 RMS= 0.98907E-03 Markov E=    -412.9629035     t=   807719.3
Qu     197969 E=     -392.4659152863 steps=  736 RMS= 0.62319E-03 Markov E=    -412.9629035     t=   807722.3
Qu     197970 E=     -408.2679531961 steps=  438 RMS= 0.90097E-03 Markov E=    -412.9629035     t=   807723.6
Qu     197971 E=     -408.0484826930 steps=  329 RMS= 0.85647E-03 Markov E=    -412.9629035     t=   807724.5
Qu     197972 E=     -409.8615912702 steps=  411 RMS= 0.99886E-03 Markov E=    -412.9629035     t=   807725.8
Qu     197973 E=     -405.0863771580 steps=  405 RMS= 0.99449E-03 Markov E=    -412.9629035     t=   807727.0
Qu     197974 E=     -406.9166074200 steps=  381 RMS= 0.94004E-03 Markov E=    -412.9629035     t=   807728.1
Qu     197975 E=     -412.9628446215 steps=  326 RMS= 0.97996E-03 Markov E=    -412.9629035     t=   807729.0
Qu     197976 E=     -410.4127046187 steps=  488 RMS= 0.89350E-03 Markov E=    -412.9628446     t=   807730.6
Qu     197977 E=     -410.4127230146 steps=  360 RMS= 0.94338E-03 Markov E=    -410.4127046     t=   807731.6
Qu     197978 E=     -397.9172635099 steps=  692 RMS= 0.71625E-03 Markov E=    -410.4127230     t=   807734.3
Qu     197979 E=     -397.0311202341 steps=  631 RMS= 0.91494E-03 Markov E=    -410.4127230     t=   807736.7
Qu     197980 E=     2971.6533098548 steps=  772 RMS= 0.90200E-03 Markov E=    -410.4127230     t=   807739.7
Qu     197981 E=     -404.9326560823 steps=  347 RMS= 0.80027E-03 Markov E=    -410.4127230     t=   807740.7
Qu     197982 E=     -406.7452887036 steps=  426 RMS= 0.70138E-03 Markov E=    -404.9326561     t=   807742.0
Qu     197983 E=     -406.0174321702 steps=  399 RMS= 0.75125E-03 Markov E=    -406.7452887     t=   807743.2
Qu     197984 E=     -405.0417836818 steps=  863 RMS= 0.92857E-03 Markov E=    -406.0174322     t=   807746.8
Qu     197985 E=     -400.2987431366 steps=  780 RMS= 0.94288E-03 Markov E=    -406.0174322     t=   807750.0
Qu     197986 E=     -410.5930498732 steps=  701 RMS= 0.85482E-03 Markov E=    -406.0174322     t=   807752.7
Qu     197987 E=     -401.4051407800 steps=  497 RMS= 0.93722E-03 Markov E=    -410.5930499     t=   807754.4
Qu     197988 E=     -410.5929573584 steps=  326 RMS= 0.87250E-03 Markov E=    -410.5930499     t=   807755.3
Qu     197989 E=     -407.3409051421 steps=  567 RMS= 0.98622E-03 Markov E=    -410.5929574     t=   807757.4
Qu     197990 E=     -409.0820652171 steps=  393 RMS= 0.97663E-03 Markov E=    -410.5929574     t=   807758.5
Qu     197991 E=     -407.7687142418 steps=  485 RMS= 0.99390E-03 Markov E=    -410.5929574     t=   807760.2
Qu     197992 E=     -410.5930481367 steps=  510 RMS= 0.89622E-03 Markov E=    -410.5929574     t=   807761.9
Qu     197993 E=     -406.8231942288 steps=  374 RMS= 0.76686E-03 Markov E=    -410.5930481     t=   807763.0
Qu     197994 E=     -406.2953419167 steps=  515 RMS= 0.96536E-03 Markov E=    -410.5930481     t=   807764.8
Qu     197995 E=     -388.9783481278 steps=  540 RMS= 0.96246E-03 Markov E=    -410.5930481     t=   807766.7
Qu     197996 E=     -403.7252198962 steps=  659 RMS= 0.97778E-03 Markov E=    -410.5930481     t=   807769.3
Qu     197997 E=     -407.5403791536 steps=  392 RMS= 0.82280E-03 Markov E=    -410.5930481     t=   807770.5
Qu     197998 E=     -407.5404021155 steps=  351 RMS= 0.83915E-03 Markov E=    -407.5403792     t=   807771.5
Qu     197999 E=     -405.2904601133 steps=  694 RMS= 0.94383E-03 Markov E=    -407.5404021     t=   807774.2
Qu     198000 E=     -407.5403801982 steps=  334 RMS= 0.96194E-03 Markov E=    -407.5404021     t=   807775.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     198001 E=     -407.5404010770 steps=  368 RMS= 0.77482E-03 Markov E=    -407.5403802     t=   807776.3
Qu     198002 E=     -405.9576399236 steps=  365 RMS= 0.78947E-03 Markov E=    -407.5404011     t=   807777.3
Qu     198003 E=     -398.1886681109 steps=  428 RMS= 0.98300E-03 Markov E=    -405.9576399     t=   807778.6
Qu     198004 E=     -393.8311218639 steps=  513 RMS= 0.89735E-03 Markov E=    -405.9576399     t=   807780.4
Qu     198005 E=     -408.6138513328 steps=  516 RMS= 0.86848E-03 Markov E=    -405.9576399     t=   807782.2
Qu     198006 E=     -408.6138123321 steps=  418 RMS= 0.99752E-03 Markov E=    -408.6138513     t=   807783.5
Qu     198007 E=     -405.9576282288 steps=  438 RMS= 0.95197E-03 Markov E=    -408.6138123     t=   807784.9
Qu     198008 E=     -387.8980781616 steps=  677 RMS= 0.97606E-03 Markov E=    -408.6138123     t=   807787.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198009  did not converge
Qu     198009 E=  1009715.6335299560 steps= 7213 RMS= 0.12800E-01 Markov E=    -408.6138123     t=   807826.5
Qu     198010 E=     -408.6137848961 steps=  341 RMS= 0.94542E-03 Markov E=    -408.6138123     t=   807827.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198011  did not converge
Qu     198011 E=   555766.7078341248 steps= 8332 RMS= 0.87553E-02 Markov E=    -408.6137849     t=   807871.7
Qu     198012 E=     -405.9576595180 steps=  327 RMS= 0.80299E-03 Markov E=    -408.6137849     t=   807872.5
Qu     198013 E=     -391.1980243617 steps=  544 RMS= 0.98392E-03 Markov E=    -408.6137849     t=   807874.4
Qu     198014 E=     -408.6138239846 steps=  276 RMS= 0.97782E-03 Markov E=    -408.6137849     t=   807875.1
Qu     198015 E=     -408.6138099955 steps=  305 RMS= 0.99970E-03 Markov E=    -408.6138240     t=   807875.9
Qu     198016 E=     -406.3321456415 steps=  359 RMS= 0.93826E-03 Markov E=    -408.6138100     t=   807877.0
Qu     198017 E=     -409.4184976529 steps=  467 RMS= 0.79670E-03 Markov E=    -408.6138100     t=   807878.5
Qu     198018 E=     -409.4184606561 steps=  360 RMS= 0.95192E-03 Markov E=    -409.4184977     t=   807879.5
Qu     198019 E=     -409.4184747891 steps=  500 RMS= 0.94360E-03 Markov E=    -409.4184607     t=   807881.2
Qu     198020 E=     -409.4184391667 steps=  485 RMS= 0.93770E-03 Markov E=    -409.4184748     t=   807882.8
Qu     198021 E=     -409.4184203305 steps=  329 RMS= 0.92712E-03 Markov E=    -409.4184392     t=   807883.7
Qu     198022 E=     -407.8935212226 steps=  385 RMS= 0.99161E-03 Markov E=    -409.4184203     t=   807884.8
Qu     198023 E=     -406.6272920124 steps=  356 RMS= 0.99250E-03 Markov E=    -407.8935212     t=   807885.8
Qu     198024 E=     -399.9072500656 steps=  751 RMS= 0.78105E-03 Markov E=    -406.6272920     t=   807888.8
Qu     198025 E=     -407.1235889412 steps=  451 RMS= 0.95806E-03 Markov E=    -406.6272920     t=   807890.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198026  did not converge
Qu     198026 E=   413663.5271079483 steps= 4589 RMS= 0.27743E-02 Markov E=    -407.1235889     t=   807914.9
Qu     198027 E=     -407.2575570401 steps=  365 RMS= 0.96113E-03 Markov E=    -407.1235889     t=   807915.9
Qu     198028 E=     -406.0645438527 steps=  507 RMS= 0.98981E-03 Markov E=    -407.2575570     t=   807917.7
Qu     198029 E=     -405.2614222878 steps=  688 RMS= 0.95147E-03 Markov E=    -406.0645439     t=   807920.4
Qu     198030 E=     -405.2614542453 steps=  558 RMS= 0.92356E-03 Markov E=    -405.2614223     t=   807922.4
Qu     198031 E=     -405.2614396790 steps=  408 RMS= 0.94331E-03 Markov E=    -405.2614542     t=   807923.6
Qu     198032 E=     -407.8533228715 steps=  400 RMS= 0.97656E-03 Markov E=    -405.2614397     t=   807924.8
Qu     198033 E=     -402.0222226402 steps=  415 RMS= 0.99433E-03 Markov E=    -407.8533229     t=   807926.1
Qu     198034 E=     -407.1556309971 steps=  362 RMS= 0.97155E-03 Markov E=    -407.8533229     t=   807927.2
Qu     198035 E=     -407.1556648611 steps=  433 RMS= 0.87197E-03 Markov E=    -407.1556310     t=   807928.5
Qu     198036 E=     -398.8601653307 steps=  478 RMS= 0.97284E-03 Markov E=    -407.1556649     t=   807930.1
Qu     198037 E=     -408.1579425471 steps=  454 RMS= 0.99360E-03 Markov E=    -407.1556649     t=   807931.6
Qu     198038 E=     -409.5282715670 steps=  383 RMS= 0.89398E-03 Markov E=    -408.1579425     t=   807932.7
Qu     198039 E=     -409.5282385151 steps=  524 RMS= 0.97410E-03 Markov E=    -409.5282716     t=   807934.5
Qu     198040 E=     -408.1579983294 steps=  383 RMS= 0.83212E-03 Markov E=    -409.5282385     t=   807935.7
Qu     198041 E=     -409.5282814117 steps=  534 RMS= 0.80683E-03 Markov E=    -408.1579983     t=   807937.6
Qu     198042 E=     -408.5773057150 steps=  407 RMS= 0.93837E-03 Markov E=    -409.5282814     t=   807938.8
Qu     198043 E=     -408.4872863288 steps=  645 RMS= 0.90182E-03 Markov E=    -408.5773057     t=   807941.3
Qu     198044 E=     -410.5149154263 steps=  328 RMS= 0.86214E-03 Markov E=    -408.4872863     t=   807942.2
Qu     198045 E=     -410.5149224853 steps=  316 RMS= 0.74110E-03 Markov E=    -410.5149154     t=   807943.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198046  did not converge
Qu     198046 E=   431493.1246700069 steps= 6083 RMS= 0.18452E-01 Markov E=    -410.5149225     t=   807976.3
Qu     198047 E=     -410.5149663450 steps=  414 RMS= 0.94605E-03 Markov E=    -410.5149225     t=   807977.5
Qu     198048 E=     -408.5772999642 steps=  376 RMS= 0.84980E-03 Markov E=    -410.5149663     t=   807978.6
Qu     198049 E=     -407.1556608705 steps=  367 RMS= 0.80706E-03 Markov E=    -410.5149663     t=   807979.7
Qu     198050 E=     -410.1740615723 steps=  548 RMS= 0.85669E-03 Markov E=    -410.5149663     t=   807981.6
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     198051 E=     -408.7727116387 steps=  435 RMS= 0.99166E-03 Markov E=    -410.1740616     t=   807983.0
Qu     198052 E=     -405.2781074326 steps=  450 RMS= 0.99158E-03 Markov E=    -408.7727116     t=   807984.4
Qu     198053 E=     -409.5992185650 steps=  886 RMS= 0.90941E-03 Markov E=    -405.2781074     t=   807988.1
Qu     198054 E=     -406.3500960003 steps=  375 RMS= 0.95333E-03 Markov E=    -409.5992186     t=   807989.2
Qu     198055 E=     -410.4731135954 steps=  398 RMS= 0.88168E-03 Markov E=    -409.5992186     t=   807990.4
Qu     198056 E=     -401.9514844617 steps=  573 RMS= 0.94916E-03 Markov E=    -410.4731136     t=   807992.4
Qu     198057 E=     -395.7316597149 steps=  385 RMS= 0.92622E-03 Markov E=    -410.4731136     t=   807993.6
Qu     198058 E=     -391.7188585292 steps=  575 RMS= 0.87261E-03 Markov E=    -410.4731136     t=   807995.6
Qu     198059 E=     -403.9072508781 steps=  496 RMS= 0.70593E-03 Markov E=    -410.4731136     t=   807997.2
Qu     198060 E=     -409.4393852655 steps=  420 RMS= 0.89399E-03 Markov E=    -410.4731136     t=   807998.5
Qu     198061 E=     -402.5575820645 steps=  470 RMS= 0.86894E-03 Markov E=    -409.4393853     t=   808000.1
Qu     198062 E=     -407.0721440817 steps=  561 RMS= 0.96839E-03 Markov E=    -409.4393853     t=   808002.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198063  did not converge
Qu     198063 E=   971963.6106284634 steps= 5155 RMS= 0.23845E-01 Markov E=    -407.0721441     t=   808029.7
Qu     198064 E=     -399.4440146762 steps=  466 RMS= 0.84518E-03 Markov E=    -407.0721441     t=   808031.2
Qu     198065 E=     -407.0721254870 steps=  454 RMS= 0.79299E-03 Markov E=    -407.0721441     t=   808032.7
Qu     198066 E=     2086.5181278353 steps=  711 RMS= 0.80787E-03 Markov E=    -407.0721255     t=   808035.4
Qu     198067 E=     -388.7664460425 steps=  731 RMS= 0.97543E-03 Markov E=    -407.0721255     t=   808038.3
Qu     198068 E=     -407.0721473302 steps=  416 RMS= 0.93591E-03 Markov E=    -407.0721255     t=   808039.5
Qu     198069 E=     -407.0721143707 steps=  422 RMS= 0.90875E-03 Markov E=    -407.0721473     t=   808040.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198070  did not converge
Qu     198070 E=   402794.1739378441 steps= 5135 RMS= 0.28351E-01 Markov E=    -407.0721144     t=   808068.8
Qu     198071 E=     -407.0852806282 steps=  733 RMS= 0.95598E-03 Markov E=    -407.0721144     t=   808071.7
Qu     198072 E=     -407.0721234012 steps=  384 RMS= 0.89978E-03 Markov E=    -407.0852806     t=   808072.9
Qu     198073 E=     -407.0721043232 steps=  408 RMS= 0.88020E-03 Markov E=    -407.0721234     t=   808074.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198074  did not converge
Qu     198074 E=  1019005.3509205560 steps= 9069 RMS= 0.69652E-02 Markov E=    -407.0721043     t=   808123.6
Qu     198075 E=     -407.0721267483 steps=  455 RMS= 0.83937E-03 Markov E=    -407.0721043     t=   808125.1
Qu     198076 E=     -406.0210772133 steps=  333 RMS= 0.90134E-03 Markov E=    -407.0721267     t=   808126.0
Qu     198077 E=     -406.0210689996 steps=  382 RMS= 0.93854E-03 Markov E=    -406.0210772     t=   808127.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198078  did not converge
Qu     198078 E=   557882.0595832343 steps= 5465 RMS= 0.13779E-01 Markov E=    -406.0210690     t=   808156.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198079  did not converge
Qu     198079 E=   560425.4039136666 steps= 6731 RMS= 0.12064E-01 Markov E=    -406.0210690     t=   808192.8
Qu     198080 E=     -406.0210736261 steps=  439 RMS= 0.97936E-03 Markov E=    -406.0210690     t=   808194.1
Qu     198081 E=     -406.0223255358 steps=  557 RMS= 0.98501E-03 Markov E=    -406.0210736     t=   808196.2
Qu     198082 E=     -406.0210324080 steps=  317 RMS= 0.93568E-03 Markov E=    -406.0223255     t=   808197.0
Qu     198083 E=     -406.0210474294 steps=  448 RMS= 0.91068E-03 Markov E=    -406.0210324     t=   808198.4
Qu     198084 E=     -406.0210751233 steps=  429 RMS= 0.92254E-03 Markov E=    -406.0210474     t=   808199.8
Qu     198085 E=     -406.0210862165 steps=  464 RMS= 0.93844E-03 Markov E=    -406.0210751     t=   808201.3
Qu     198086 E=     -406.2756604488 steps=  743 RMS= 0.99603E-03 Markov E=    -406.0210862     t=   808204.3
Qu     198087 E=     -398.5375115169 steps=  425 RMS= 0.95123E-03 Markov E=    -406.2756604     t=   808205.6
Qu     198088 E=     -394.8261587261 steps=  464 RMS= 0.91305E-03 Markov E=    -406.2756604     t=   808207.1
Qu     198089 E=     -406.3800260605 steps=  505 RMS= 0.95382E-03 Markov E=    -406.2756604     t=   808208.9
Qu     198090 E=     5067.1235960609 steps= 1195 RMS= 0.75337E-03 Markov E=    -406.3800261     t=   808214.1
THR   3 in SEG  1 has undergone CA inversion. IICD=    31
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     198091 E=     -406.3800006579 steps=  349 RMS= 0.91115E-03 Markov E=    -406.3800261     t=   808215.1
Qu     198092 E=     -406.3800322159 steps=  398 RMS= 0.98112E-03 Markov E=    -406.3800007     t=   808216.3
Qu     198093 E=     2101.1748109368 steps=  498 RMS= 0.82891E-03 Markov E=    -406.3800322     t=   808217.9
Qu     198094 E=     -407.8307139996 steps=  806 RMS= 0.98977E-03 Markov E=    -406.3800322     t=   808221.3
Qu     198095 E=     -407.8307078181 steps=  474 RMS= 0.95407E-03 Markov E=    -407.8307140     t=   808222.8
Qu     198096 E=     -407.8306869975 steps=  401 RMS= 0.80480E-03 Markov E=    -407.8307078     t=   808224.0
Qu     198097 E=     -383.0359012283 steps=  391 RMS= 0.94167E-03 Markov E=    -407.8306870     t=   808225.1
Qu     198098 E=     -407.8306887110 steps=  468 RMS= 0.80757E-03 Markov E=    -407.8306870     t=   808226.7
Qu     198099 E=     -410.1523313179 steps=  441 RMS= 0.97168E-03 Markov E=    -407.8306887     t=   808228.0
Qu     198100 E=     -398.5587801868 steps=  720 RMS= 0.85324E-03 Markov E=    -410.1523313     t=   808230.9
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     198101 E=     -410.1523354165 steps=  411 RMS= 0.90036E-03 Markov E=    -410.1523313     t=   808232.2
Qu     198102 E=     -400.9847770947 steps=  438 RMS= 0.92999E-03 Markov E=    -410.1523354     t=   808233.6
Qu     198103 E=     -407.8306923726 steps=  574 RMS= 0.86518E-03 Markov E=    -410.1523354     t=   808235.7
Qu     198104 E=     -407.8307138282 steps=  449 RMS= 0.98656E-03 Markov E=    -410.1523354     t=   808237.1
Qu     198105 E=     -408.7700172933 steps=  488 RMS= 0.91008E-03 Markov E=    -410.1523354     t=   808238.8
Qu     198106 E=     -405.9318928935 steps=  507 RMS= 0.90219E-03 Markov E=    -410.1523354     t=   808240.5
Qu     198107 E=     -402.5432371401 steps=  430 RMS= 0.95580E-03 Markov E=    -410.1523354     t=   808241.8
Qu     198108 E=     -394.5113173271 steps=  710 RMS= 0.80541E-03 Markov E=    -410.1523354     t=   808244.5
Qu     198109 E=     -408.3244183549 steps=  778 RMS= 0.59965E-03 Markov E=    -410.1523354     t=   808247.8
Qu     198110 E=     -407.2252809596 steps=  450 RMS= 0.90734E-03 Markov E=    -410.1523354     t=   808249.2
Qu     198111 E=     -409.2103526596 steps=  555 RMS= 0.93934E-03 Markov E=    -407.2252810     t=   808251.1
Qu     198112 E=     -394.8900610691 steps=  791 RMS= 0.56577E-03 Markov E=    -409.2103527     t=   808254.4
Qu     198113 E=     -409.2102970382 steps=  503 RMS= 0.90585E-03 Markov E=    -409.2103527     t=   808256.1
Qu     198114 E=     -406.3799788217 steps=  837 RMS= 0.76420E-03 Markov E=    -409.2102970     t=   808259.5
Qu     198115 E=     -407.4038780915 steps=  650 RMS= 0.88902E-03 Markov E=    -409.2102970     t=   808262.0
Qu     198116 E=     -396.6684706059 steps=  426 RMS= 0.97318E-03 Markov E=    -409.2102970     t=   808263.3
Qu     198117 E=     -403.3790463435 steps=  670 RMS= 0.82617E-03 Markov E=    -409.2102970     t=   808265.9
Qu     198118 E=     -400.8116749723 steps=  432 RMS= 0.98699E-03 Markov E=    -409.2102970     t=   808267.2
Qu     198119 E=     -396.6756516959 steps=  739 RMS= 0.68138E-03 Markov E=    -409.2102970     t=   808270.1
Qu     198120 E=     -397.5931303077 steps=  467 RMS= 0.97135E-03 Markov E=    -409.2102970     t=   808271.7
Qu     198121 E=     -409.2103481934 steps=  415 RMS= 0.99086E-03 Markov E=    -409.2102970     t=   808272.9
Qu     198122 E=     -406.9373258009 steps=  396 RMS= 0.91543E-03 Markov E=    -409.2103482     t=   808274.1
Qu     198123 E=     -404.6981055777 steps=  431 RMS= 0.91381E-03 Markov E=    -409.2103482     t=   808275.4
Qu     198124 E=     -400.0122800620 steps=  807 RMS= 0.84110E-03 Markov E=    -409.2103482     t=   808278.6
Qu     198125 E=     -409.2103063055 steps=  376 RMS= 0.93381E-03 Markov E=    -409.2103482     t=   808279.6
Qu     198126 E=     -394.7690935176 steps=  775 RMS= 0.64063E-03 Markov E=    -409.2103063     t=   808282.7
Qu     198127 E=     -397.3260512622 steps=  424 RMS= 0.96553E-03 Markov E=    -409.2103063     t=   808284.0
Qu     198128 E=     -408.1758592171 steps=  510 RMS= 0.68503E-03 Markov E=    -409.2103063     t=   808285.7
Qu     198129 E=     -408.1758580896 steps=  379 RMS= 0.97606E-03 Markov E=    -408.1758592     t=   808286.8
Qu     198130 E=     -399.2663655549 steps=  723 RMS= 0.78973E-03 Markov E=    -408.1758581     t=   808289.7
Qu     198131 E=     -405.5305698676 steps=  434 RMS= 0.99923E-03 Markov E=    -408.1758581     t=   808291.0
Qu     198132 E=     -400.0691187147 steps=  597 RMS= 0.65031E-03 Markov E=    -408.1758581     t=   808293.2
Qu     198133 E=     -392.9018592707 steps=  429 RMS= 0.92932E-03 Markov E=    -408.1758581     t=   808294.5
Qu     198134 E=     -395.3524287008 steps=  674 RMS= 0.94067E-03 Markov E=    -408.1758581     t=   808297.1
Qu     198135 E=     -402.6203237806 steps=  601 RMS= 0.73890E-03 Markov E=    -408.1758581     t=   808299.3
Qu     198136 E=     -408.1758668194 steps=  373 RMS= 0.85621E-03 Markov E=    -408.1758581     t=   808300.4
Qu     198137 E=     -400.0877229273 steps=  416 RMS= 0.97750E-03 Markov E=    -408.1758668     t=   808301.6
Qu     198138 E=     -405.1448446240 steps=  480 RMS= 0.65719E-03 Markov E=    -408.1758668     t=   808303.2
Qu     198139 E=     -404.9684236077 steps=  699 RMS= 0.73269E-03 Markov E=    -408.1758668     t=   808306.0
Qu     198140 E=     -394.8146788141 steps=  440 RMS= 0.76791E-03 Markov E=    -408.1758668     t=   808307.4
Qu     198141 E=     -398.6374095790 steps=  441 RMS= 0.94790E-03 Markov E=    -408.1758668     t=   808308.7
Qu     198142 E=     -395.2133212535 steps=  617 RMS= 0.94560E-03 Markov E=    -408.1758668     t=   808311.0
Qu     198143 E=     -410.0011282048 steps=  465 RMS= 0.92881E-03 Markov E=    -408.1758668     t=   808312.5
Qu     198144 E=     -404.4591058782 steps=  409 RMS= 0.81186E-03 Markov E=    -410.0011282     t=   808313.8
Qu     198145 E=     -406.8607590002 steps=  489 RMS= 0.96941E-03 Markov E=    -410.0011282     t=   808315.4
Qu     198146 E=     -407.0991475268 steps=  793 RMS= 0.78640E-03 Markov E=    -410.0011282     t=   808318.6
Qu     198147 E=     -406.9409783330 steps=  411 RMS= 0.96466E-03 Markov E=    -410.0011282     t=   808319.9
Qu     198148 E=     2096.2427745810 steps=  800 RMS= 0.94267E-03 Markov E=    -410.0011282     t=   808323.1
Qu     198149 E=     -410.0010575321 steps=  336 RMS= 0.90561E-03 Markov E=    -410.0011282     t=   808324.0
Qu     198150 E=     -405.1490741162 steps=  535 RMS= 0.86894E-03 Markov E=    -410.0010575     t=   808325.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     198151 E=     -410.0011330225 steps=  341 RMS= 0.71562E-03 Markov E=    -410.0010575     t=   808326.8
Qu     198152 E=     -410.0010935790 steps=  415 RMS= 0.96482E-03 Markov E=    -410.0011330     t=   808328.1
Qu     198153 E=     -396.1698702813 steps=  487 RMS= 0.85159E-03 Markov E=    -410.0010936     t=   808329.7
Qu     198154 E=     -405.5439330942 steps=  492 RMS= 0.92688E-03 Markov E=    -410.0010936     t=   808331.3
Qu     198155 E=     -409.2572418938 steps=  586 RMS= 0.81717E-03 Markov E=    -410.0010936     t=   808333.5
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198156  did not converge
Qu     198156 E=   431822.6336429049 steps= 4726 RMS= 0.29432E-02 Markov E=    -410.0010936     t=   808358.9
Qu     198157 E=     2966.0243911300 steps=  995 RMS= 0.88523E-03 Markov E=    -410.0010936     t=   808363.1
Qu     198158 E=     -401.9044178968 steps=  475 RMS= 0.95726E-03 Markov E=    -410.0010936     t=   808364.7
Qu     198159 E=     -402.4164774432 steps=  376 RMS= 0.91031E-03 Markov E=    -410.0010936     t=   808365.8
Qu     198160 E=     -410.0011093412 steps=  322 RMS= 0.91782E-03 Markov E=    -410.0010936     t=   808366.6
Qu     198161 E=     -410.0010901197 steps=  358 RMS= 0.67233E-03 Markov E=    -410.0011093     t=   808367.7
Qu     198162 E=     2966.8006701424 steps= 1109 RMS= 0.73539E-03 Markov E=    -410.0010901     t=   808372.6
Qu     198163 E=     -405.8978153773 steps=  699 RMS= 0.99503E-03 Markov E=    -410.0010901     t=   808375.4
Qu     198164 E=     -403.3022171003 steps=  763 RMS= 0.77232E-03 Markov E=    -410.0010901     t=   808378.6
Qu     198165 E=     -410.0011196312 steps=  372 RMS= 0.78033E-03 Markov E=    -410.0010901     t=   808379.6
Qu     198166 E=     -410.0011224302 steps=  389 RMS= 0.75297E-03 Markov E=    -410.0011196     t=   808380.8
Qu     198167 E=     -393.7802355798 steps=  746 RMS= 0.84054E-03 Markov E=    -410.0011224     t=   808383.7
Qu     198168 E=     -410.0011400620 steps=  615 RMS= 0.61904E-03 Markov E=    -410.0011224     t=   808386.0
Qu     198169 E=     -396.7421516599 steps=  513 RMS= 0.96618E-03 Markov E=    -410.0011401     t=   808387.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198170  did not converge
Qu     198170 E=  1022674.2819730920 steps= 9663 RMS= 0.20963E-01 Markov E=    -410.0011401     t=   808440.7
Qu     198171 E=     -408.3662655104 steps=  423 RMS= 0.79337E-03 Markov E=    -410.0011401     t=   808442.0
Qu     198172 E=     -410.7068768420 steps=  427 RMS= 0.98052E-03 Markov E=    -410.0011401     t=   808443.3
Qu     198173 E=     -410.7068600201 steps=  307 RMS= 0.99912E-03 Markov E=    -410.7068768     t=   808444.1
Qu     198174 E=     -410.0011010556 steps=  537 RMS= 0.81695E-03 Markov E=    -410.7068600     t=   808446.0
Qu     198175 E=     -407.0991403865 steps=  549 RMS= 0.92790E-03 Markov E=    -410.7068600     t=   808448.0
Qu     198176 E=     -410.0011273081 steps=  433 RMS= 0.95454E-03 Markov E=    -410.7068600     t=   808449.3
Qu     198177 E=     -401.4186360491 steps=  700 RMS= 0.90452E-03 Markov E=    -410.0011273     t=   808452.1
Qu     198178 E=     -410.0010805929 steps=  313 RMS= 0.75035E-03 Markov E=    -410.0011273     t=   808452.9
Qu     198179 E=     -395.8418210788 steps=  700 RMS= 0.79209E-03 Markov E=    -410.0010806     t=   808455.6
Qu     198180 E=     -393.1290524481 steps=  750 RMS= 0.98573E-03 Markov E=    -410.0010806     t=   808458.6
Qu     198181 E=     -410.0010752767 steps=  361 RMS= 0.95975E-03 Markov E=    -410.0010806     t=   808459.7
Qu     198182 E=     -410.0011319823 steps=  376 RMS= 0.78077E-03 Markov E=    -410.0010753     t=   808460.7
Qu     198183 E=     -386.3583147663 steps=  735 RMS= 0.73549E-03 Markov E=    -410.0011320     t=   808463.6
Qu     198184 E=     -410.7068932074 steps=  429 RMS= 0.84523E-03 Markov E=    -410.0011320     t=   808464.9
Qu     198185 E=     -395.7241751496 steps=  682 RMS= 0.66758E-03 Markov E=    -410.7068932     t=   808467.6
Qu     198186 E=     -405.8978369410 steps=  598 RMS= 0.96207E-03 Markov E=    -410.7068932     t=   808469.8
Qu     198187 E=     -410.7068803566 steps=  358 RMS= 0.96656E-03 Markov E=    -410.7068932     t=   808470.8
Qu     198188 E=     -407.0991453069 steps=  562 RMS= 0.90550E-03 Markov E=    -410.7068804     t=   808472.8
Qu     198189 E=     -410.7068848326 steps=  406 RMS= 0.82842E-03 Markov E=    -410.7068804     t=   808474.0
Qu     198190 E=     -405.8977756325 steps=  568 RMS= 0.88069E-03 Markov E=    -410.7068848     t=   808476.0
Qu     198191 E=     -402.4066167806 steps=  428 RMS= 0.99269E-03 Markov E=    -410.7068848     t=   808477.4
Qu     198192 E=     -410.7068887935 steps=  389 RMS= 0.98568E-03 Markov E=    -410.7068848     t=   808478.5
Qu     198193 E=     -404.1504410455 steps=  448 RMS= 0.92569E-03 Markov E=    -410.7068888     t=   808479.9
Qu     198194 E=     -410.7068850208 steps=  329 RMS= 0.96120E-03 Markov E=    -410.7068888     t=   808480.8
Qu     198195 E=     -410.7068938895 steps=  354 RMS= 0.96677E-03 Markov E=    -410.7068850     t=   808481.8
Qu     198196 E=     -410.7069011191 steps=  415 RMS= 0.83411E-03 Markov E=    -410.7068939     t=   808483.1
Qu     198197 E=     -397.1551565664 steps=  672 RMS= 0.88881E-03 Markov E=    -410.7069011     t=   808485.6
Qu     198198 E=     -410.7068954976 steps=  380 RMS= 0.87802E-03 Markov E=    -410.7069011     t=   808486.7
Qu     198199 E=     -409.3299765659 steps=  436 RMS= 0.75128E-03 Markov E=    -410.7068955     t=   808488.1
Qu     198200 E=     -409.3299752063 steps=  383 RMS= 0.86148E-03 Markov E=    -409.3299766     t=   808489.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     198201 E=     -389.8895579458 steps=  654 RMS= 0.92583E-03 Markov E=    -409.3299752     t=   808491.7
Qu     198202 E=     -402.6203233592 steps=  512 RMS= 0.97431E-03 Markov E=    -409.3299752     t=   808493.5
Qu     198203 E=     -402.6202705160 steps=  416 RMS= 0.91555E-03 Markov E=    -402.6203234     t=   808494.7
Qu     198204 E=     -391.8149609353 steps=  554 RMS= 0.95789E-03 Markov E=    -402.6202705     t=   808496.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198205  did not converge
Qu     198205 E=   557928.4364540549 steps= 8860 RMS= 0.27451E-01 Markov E=    -402.6202705     t=   808543.6
Qu     198206 E=     -400.6287379950 steps=  456 RMS= 0.95912E-03 Markov E=    -402.6202705     t=   808545.1
Qu     198207 E=     -402.6203240870 steps=  397 RMS= 0.86333E-03 Markov E=    -402.6202705     t=   808546.3
Qu     198208 E=     -401.7508008539 steps=  563 RMS= 0.95646E-03 Markov E=    -402.6203241     t=   808548.2
Qu     198209 E=     -399.5719369884 steps=  585 RMS= 0.87683E-03 Markov E=    -401.7508009     t=   808550.4
Qu     198210 E=     -401.7505510509 steps=  491 RMS= 0.97453E-03 Markov E=    -401.7508009     t=   808552.0
Qu     198211 E=     -399.9244838800 steps=  720 RMS= 0.98644E-03 Markov E=    -401.7505511     t=   808554.8
Qu     198212 E=     -401.7505928709 steps=  523 RMS= 0.82598E-03 Markov E=    -401.7505511     t=   808556.6
Qu     198213 E=     -401.7505674118 steps=  333 RMS= 0.78457E-03 Markov E=    -401.7505929     t=   808557.5
Qu     198214 E=     -400.9981812457 steps=  594 RMS= 0.98695E-03 Markov E=    -401.7505674     t=   808559.7
Qu     198215 E=     -401.9260592029 steps=  501 RMS= 0.89188E-03 Markov E=    -401.7505674     t=   808561.3
Qu     198216 E=     -379.8617444680 steps=  876 RMS= 0.74586E-03 Markov E=    -401.9260592     t=   808565.1
Qu     198217 E=     -399.1315203538 steps=  453 RMS= 0.97321E-03 Markov E=    -401.9260592     t=   808566.5
Qu     198218 E=     -398.2815409769 steps=  687 RMS= 0.61132E-03 Markov E=    -401.9260592     t=   808569.1
Qu     198219 E=     -398.3406557833 steps=  480 RMS= 0.94520E-03 Markov E=    -401.9260592     t=   808570.7
Qu     198220 E=     -396.1669164044 steps=  613 RMS= 0.95961E-03 Markov E=    -401.9260592     t=   808573.0
Qu     198221 E=     -401.9232845088 steps=  333 RMS= 0.99251E-03 Markov E=    -401.9260592     t=   808573.9
Qu     198222 E=     -401.9232677083 steps=  378 RMS= 0.93147E-03 Markov E=    -401.9232845     t=   808575.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198223  did not converge
Qu     198223 E=   419761.9003405991 steps= 7740 RMS= 0.39923E-02 Markov E=    -401.9232677     t=   808616.5
Qu     198224 E=     -401.9232665413 steps=  463 RMS= 0.97586E-03 Markov E=    -401.9232677     t=   808617.9
Qu     198225 E=     -390.0374343055 steps=  608 RMS= 0.73249E-03 Markov E=    -401.9232665     t=   808620.1
Qu     198226 E=     -404.7127016966 steps=  444 RMS= 0.85935E-03 Markov E=    -401.9232665     t=   808621.5
Qu     198227 E=     -402.2475978218 steps=  496 RMS= 0.95515E-03 Markov E=    -404.7127017     t=   808623.1
Qu     198228 E=     -402.2475793192 steps=  361 RMS= 0.97339E-03 Markov E=    -402.2475978     t=   808624.2
Qu     198229 E=     -410.7490283597 steps=  603 RMS= 0.99211E-03 Markov E=    -402.2475793     t=   808626.4
Qu     198230 E=     -400.6076094676 steps=  670 RMS= 0.91522E-03 Markov E=    -410.7490284     t=   808629.0
Qu     198231 E=     -412.8289191643 steps=  456 RMS= 0.86876E-03 Markov E=    -410.7490284     t=   808630.5
Qu     198232 E=     -404.2328214646 steps=  494 RMS= 0.93874E-03 Markov E=    -412.8289192     t=   808632.1
WARNING - Quench  198233  did not converge
Qu     198233 E=  1004258.7119358220 steps=10000 RMS=  3.8907     Markov E=    -412.8289192     t=   808685.4
Qu     198234 E=     -412.8288513215 steps=  238 RMS= 0.92167E-03 Markov E=    -412.8289192     t=   808686.0
Qu     198235 E=     -395.3846254874 steps=  696 RMS= 0.74638E-03 Markov E=    -412.8288513     t=   808688.7
Qu     198236 E=     -412.8289091815 steps=  393 RMS= 0.89152E-03 Markov E=    -412.8288513     t=   808689.8
Qu     198237 E=     -411.4241099951 steps=  351 RMS= 0.87044E-03 Markov E=    -412.8289092     t=   808690.8
Qu     198238 E=     -411.1517338457 steps=  420 RMS= 0.85753E-03 Markov E=    -411.4241100     t=   808692.0
Qu     198239 E=     -397.1838352884 steps=  634 RMS= 0.91620E-03 Markov E=    -411.4241100     t=   808694.4
Qu     198240 E=     -399.8494698043 steps=  527 RMS= 0.93822E-03 Markov E=    -411.4241100     t=   808696.2
Qu     198241 E=     -401.4135146723 steps=  651 RMS= 0.87890E-03 Markov E=    -411.4241100     t=   808698.7
Qu     198242 E=     -411.4241322897 steps=  471 RMS= 0.77372E-03 Markov E=    -411.4241100     t=   808700.2
Qu     198243 E=     -406.7961093951 steps=  486 RMS= 0.99495E-03 Markov E=    -411.4241323     t=   808701.8
Qu     198244 E=     -404.3833579688 steps=  813 RMS= 0.99467E-03 Markov E=    -411.4241323     t=   808705.2
Qu     198245 E=     2975.9835155514 steps=  699 RMS= 0.85749E-03 Markov E=    -411.4241323     t=   808707.9
Qu     198246 E=     -400.1050095346 steps=  775 RMS= 0.59832E-03 Markov E=    -411.4241323     t=   808711.1
Qu     198247 E=     -411.4240784059 steps=  351 RMS= 0.97862E-03 Markov E=    -411.4241323     t=   808712.0
Qu     198248 E=     -397.2265011939 steps=  678 RMS= 0.75863E-03 Markov E=    -411.4240784     t=   808714.6
Qu     198249 E=     -404.2934477398 steps=  589 RMS= 0.79632E-03 Markov E=    -411.4240784     t=   808716.8
Qu     198250 E=     -395.6398512601 steps=  670 RMS= 0.94996E-03 Markov E=    -411.4240784     t=   808719.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     198251 E=     3277.4025043142 steps= 1085 RMS= 0.91951E-03 Markov E=    -411.4240784     t=   808724.1
Qu     198252 E=     -411.4241163138 steps=  369 RMS= 0.84205E-03 Markov E=    -411.4240784     t=   808725.1
Qu     198253 E=     -389.4208540062 steps=  626 RMS= 0.99020E-03 Markov E=    -411.4241163     t=   808727.5
Qu     198254 E=     -395.2341354829 steps=  470 RMS= 0.69974E-03 Markov E=    -411.4241163     t=   808728.9
Qu     198255 E=     -404.3834056349 steps=  682 RMS= 0.77081E-03 Markov E=    -411.4241163     t=   808731.6
Qu     198256 E=     -411.4241279460 steps=  458 RMS= 0.94370E-03 Markov E=    -411.4241163     t=   808733.0
Qu     198257 E=     -402.8606430535 steps=  558 RMS= 0.79030E-03 Markov E=    -411.4241279     t=   808735.0
Qu     198258 E=     -407.9635164978 steps=  397 RMS= 0.78498E-03 Markov E=    -411.4241279     t=   808736.1
Qu     198259 E=     -399.4088287258 steps=  754 RMS= 0.93375E-03 Markov E=    -411.4241279     t=   808739.2
Qu     198260 E=     -411.4241305877 steps=  373 RMS= 0.61656E-03 Markov E=    -411.4241279     t=   808740.2
Qu     198261 E=     -411.4241283795 steps=  619 RMS= 0.94213E-03 Markov E=    -411.4241306     t=   808742.5
Qu     198262 E=     -404.3834125695 steps=  505 RMS= 0.94651E-03 Markov E=    -411.4241284     t=   808744.2
Qu     198263 E=     -407.9635363109 steps=  657 RMS= 0.96791E-03 Markov E=    -411.4241284     t=   808746.8
Qu     198264 E=     3038.8036753157 steps=  682 RMS= 0.87419E-03 Markov E=    -411.4241284     t=   808749.4
Qu     198265 E=     -401.5772078526 steps=  704 RMS= 0.89016E-03 Markov E=    -411.4241284     t=   808752.2
Qu     198266 E=     -406.9575165632 steps=  394 RMS= 0.87373E-03 Markov E=    -411.4241284     t=   808753.3
Qu     198267 E=     -404.3834146647 steps=  514 RMS= 0.99852E-03 Markov E=    -411.4241284     t=   808755.1
Qu     198268 E=     -404.2934482347 steps=  753 RMS= 0.57345E-03 Markov E=    -411.4241284     t=   808758.2
Qu     198269 E=     -411.4240799116 steps=  336 RMS= 0.97572E-03 Markov E=    -411.4241284     t=   808759.1
Qu     198270 E=     -385.0877951983 steps=  975 RMS= 0.66791E-03 Markov E=    -411.4240799     t=   808763.3
Qu     198271 E=     -392.2898787633 steps=  736 RMS= 0.99730E-03 Markov E=    -411.4240799     t=   808766.3
Qu     198272 E=     -404.2934590588 steps=  630 RMS= 0.85319E-03 Markov E=    -411.4240799     t=   808768.7
Qu     198273 E=     -404.3834230997 steps=  724 RMS= 0.98332E-03 Markov E=    -411.4240799     t=   808771.6
Qu     198274 E=     -401.1329176920 steps=  715 RMS= 0.89790E-03 Markov E=    -411.4240799     t=   808774.5
Qu     198275 E=     -409.4792940201 steps=  648 RMS= 0.92966E-03 Markov E=    -411.4240799     t=   808776.9
Qu     198276 E=     -387.4919029085 steps=  704 RMS= 0.76388E-03 Markov E=    -411.4240799     t=   808779.7
Qu     198277 E=     -396.8809237112 steps=  537 RMS= 0.80186E-03 Markov E=    -411.4240799     t=   808781.6
Qu     198278 E=     -396.9015063461 steps=  754 RMS= 0.95809E-03 Markov E=    -411.4240799     t=   808784.6
Qu     198279 E=     2971.6990056597 steps=  662 RMS= 0.93348E-03 Markov E=    -411.4240799     t=   808787.2
Qu     198280 E=     -406.6382807924 steps=  576 RMS= 0.93782E-03 Markov E=    -411.4240799     t=   808789.4
Qu     198281 E=     -387.9350944854 steps=  647 RMS= 0.85524E-03 Markov E=    -411.4240799     t=   808791.8
Qu     198282 E=     -399.8494713072 steps=  646 RMS= 0.73103E-03 Markov E=    -411.4240799     t=   808794.2
Qu     198283 E=     -406.6383103704 steps=  564 RMS= 0.92144E-03 Markov E=    -411.4240799     t=   808796.3
Qu     198284 E=     -402.1340387366 steps=  441 RMS= 0.94675E-03 Markov E=    -411.4240799     t=   808797.6
Qu     198285 E=     -396.5654955596 steps=  512 RMS= 0.97746E-03 Markov E=    -411.4240799     t=   808799.3
Qu     198286 E=     -389.0014907581 steps=  665 RMS= 0.85190E-03 Markov E=    -411.4240799     t=   808801.7
Qu     198287 E=     -404.2934248253 steps=  524 RMS= 0.96710E-03 Markov E=    -411.4240799     t=   808803.6
Qu     198288 E=     -402.8606080890 steps=  501 RMS= 0.98077E-03 Markov E=    -411.4240799     t=   808805.2
Qu     198289 E=     -404.2934493704 steps=  569 RMS= 0.89687E-03 Markov E=    -411.4240799     t=   808807.3
Qu     198290 E=     -401.5771840599 steps=  526 RMS= 0.94665E-03 Markov E=    -411.4240799     t=   808809.1
Qu     198291 E=     -395.4068595731 steps=  524 RMS= 0.93421E-03 Markov E=    -411.4240799     t=   808810.9
Qu     198292 E=     -411.4241173487 steps=  331 RMS= 0.89845E-03 Markov E=    -411.4240799     t=   808811.8
Qu     198293 E=     -398.2934419882 steps=  838 RMS= 0.89376E-03 Markov E=    -411.4241173     t=   808815.3
WARNING - Quench  198294  did not converge
Qu     198294 E=  2583717.7894122510 steps=10000 RMS= 0.33098     Markov E=    -411.4241173     t=   808870.5
Qu     198295 E=     -405.8589846751 steps=  380 RMS= 0.84505E-03 Markov E=    -411.4241173     t=   808871.6
Qu     198296 E=     -409.3265229172 steps=  622 RMS= 0.96428E-03 Markov E=    -411.4241173     t=   808873.9
Qu     198297 E=     -411.4241157011 steps=  447 RMS= 0.85986E-03 Markov E=    -411.4241173     t=   808875.3
Qu     198298 E=     -411.4241217535 steps=  358 RMS= 0.81711E-03 Markov E=    -411.4241157     t=   808876.3
Qu     198299 E=     -406.9821739905 steps=  629 RMS= 0.99035E-03 Markov E=    -411.4241218     t=   808878.8
Qu     198300 E=     -406.9575378115 steps=  483 RMS= 0.90758E-03 Markov E=    -411.4241218     t=   808880.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     198301 E=     -411.4241021902 steps=  310 RMS= 0.83793E-03 Markov E=    -411.4241218     t=   808881.2
Qu     198302 E=     -404.3834300134 steps=  723 RMS= 0.94542E-03 Markov E=    -411.4241022     t=   808884.1
Qu     198303 E=     -386.7818586214 steps=  804 RMS= 0.59365E-03 Markov E=    -411.4241022     t=   808887.4
Qu     198304 E=     -411.4241254965 steps=  501 RMS= 0.88310E-03 Markov E=    -411.4241022     t=   808889.1
Qu     198305 E=     -411.4240980062 steps=  352 RMS= 0.92973E-03 Markov E=    -411.4241255     t=   808890.0
Qu     198306 E=     -406.5459191332 steps=  462 RMS= 0.90683E-03 Markov E=    -411.4240980     t=   808891.5
Qu     198307 E=     -411.4241259063 steps=  344 RMS= 0.98261E-03 Markov E=    -411.4240980     t=   808892.5
Qu     198308 E=     -402.8606121951 steps=  468 RMS= 0.99604E-03 Markov E=    -411.4241259     t=   808894.0
Qu     198309 E=     -404.3834209079 steps=  561 RMS= 0.88874E-03 Markov E=    -411.4241259     t=   808896.0
Qu     198310 E=     -400.2609452805 steps=  665 RMS= 0.95858E-03 Markov E=    -411.4241259     t=   808898.6
Qu     198311 E=     2971.6372374618 steps=  514 RMS= 0.77754E-03 Markov E=    -411.4241259     t=   808900.4
Qu     198312 E=     -400.8572408594 steps=  473 RMS= 0.95549E-03 Markov E=    -411.4241259     t=   808901.9
Qu     198313 E=     -405.5980159018 steps=  532 RMS= 0.96450E-03 Markov E=    -411.4241259     t=   808903.8
Qu     198314 E=     -411.4241270736 steps=  699 RMS= 0.81252E-03 Markov E=    -411.4241259     t=   808906.6
Qu     198315 E=     -402.8606411138 steps=  498 RMS= 0.89110E-03 Markov E=    -411.4241271     t=   808908.2
Qu     198316 E=     -404.3834019029 steps=  569 RMS= 0.97442E-03 Markov E=    -411.4241271     t=   808910.3
Qu     198317 E=     -394.1473422138 steps=  628 RMS= 0.74814E-03 Markov E=    -411.4241271     t=   808912.6
Qu     198318 E=     -397.1837785189 steps=  660 RMS= 0.88705E-03 Markov E=    -411.4241271     t=   808915.1
Qu     198319 E=     -402.2646599129 steps=  647 RMS= 0.77854E-03 Markov E=    -411.4241271     t=   808917.5
Qu     198320 E=     -411.4241222233 steps=  413 RMS= 0.78002E-03 Markov E=    -411.4241271     t=   808918.7
Qu     198321 E=     -411.1517012078 steps=  457 RMS= 0.97327E-03 Markov E=    -411.4241222     t=   808920.2
Qu     198322 E=     -411.1517377202 steps=  346 RMS= 0.79306E-03 Markov E=    -411.1517012     t=   808921.1
WARNING - Quench  198323  did not converge
Qu     198323 E=  1004250.6770427310 steps=10000 RMS=  4.4640     Markov E=    -411.1517377     t=   808975.9
Qu     198324 E=     -411.1517467293 steps=  755 RMS= 0.94917E-03 Markov E=    -411.1517377     t=   808979.0
Qu     198325 E=     -382.5465267463 steps=  872 RMS= 0.94694E-03 Markov E=    -411.1517467     t=   808982.6
Qu     198326 E=     -389.9604904427 steps=  634 RMS= 0.70656E-03 Markov E=    -411.1517467     t=   808985.0
Qu     198327 E=     -384.8748176750 steps=  438 RMS= 0.92843E-03 Markov E=    -411.1517467     t=   808986.3
Qu     198328 E=     -411.4240581998 steps=  310 RMS= 0.99932E-03 Markov E=    -411.1517467     t=   808987.2
Qu     198329 E=     -404.3833924352 steps=  625 RMS= 0.82095E-03 Markov E=    -411.4240582     t=   808989.5
Qu     198330 E=     -395.8149595027 steps=  488 RMS= 0.96452E-03 Markov E=    -411.4240582     t=   808991.1
Qu     198331 E=     -411.4241118122 steps=  463 RMS= 0.94204E-03 Markov E=    -411.4240582     t=   808992.6
Qu     198332 E=     -406.9962707735 steps=  434 RMS= 0.96393E-03 Markov E=    -411.4241118     t=   808994.0
Qu     198333 E=     -397.4664210090 steps=  594 RMS= 0.98963E-03 Markov E=    -411.4241118     t=   808996.1
Qu     198334 E=     -397.1857341083 steps=  717 RMS= 0.86777E-03 Markov E=    -411.4241118     t=   808998.9
Qu     198335 E=     -408.9715360631 steps=  664 RMS= 0.73556E-03 Markov E=    -411.4241118     t=   809001.5
Qu     198336 E=     -411.4241184883 steps=  434 RMS= 0.75000E-03 Markov E=    -411.4241118     t=   809002.8
Qu     198337 E=     -411.4241136541 steps=  243 RMS= 0.94541E-03 Markov E=    -411.4241185     t=   809003.4
Qu     198338 E=     -385.2461769162 steps=  876 RMS= 0.97785E-03 Markov E=    -411.4241137     t=   809007.0
Qu     198339 E=     -399.8489928771 steps=  593 RMS= 0.95508E-03 Markov E=    -411.4241137     t=   809009.2
Qu     198340 E=     -411.4241246438 steps=  692 RMS= 0.80772E-03 Markov E=    -411.4241137     t=   809011.9
Qu     198341 E=     -394.0243442426 steps=  567 RMS= 0.95763E-03 Markov E=    -411.4241246     t=   809014.0
Qu     198342 E=     -411.4241278901 steps=  474 RMS= 0.92396E-03 Markov E=    -411.4241246     t=   809015.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198343  did not converge
Qu     198343 E=   149706.3211902606 steps= 6336 RMS= 0.11041E-02 Markov E=    -411.4241279     t=   809049.5
Qu     198344 E=     -411.4240853550 steps=  428 RMS= 0.98060E-03 Markov E=    -411.4241279     t=   809050.8
Qu     198345 E=     2971.3592850277 steps=  798 RMS= 0.71178E-03 Markov E=    -411.4240854     t=   809054.0
Qu     198346 E=     -386.9829266315 steps=  701 RMS= 0.70102E-03 Markov E=    -411.4240854     t=   809056.6
Qu     198347 E=     -404.3834167065 steps=  489 RMS= 0.88497E-03 Markov E=    -411.4240854     t=   809058.3
Qu     198348 E=     -404.3834220529 steps=  485 RMS= 0.88929E-03 Markov E=    -411.4240854     t=   809060.0
Qu     198349 E=     1185.1966873935 steps=  923 RMS= 0.92192E-03 Markov E=    -411.4240854     t=   809063.9
Qu     198350 E=     -401.3355789486 steps=  713 RMS= 0.85724E-03 Markov E=    -411.4240854     t=   809066.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     198351 E=     -394.3560412047 steps=  630 RMS= 0.99000E-03 Markov E=    -411.4240854     t=   809069.0
Qu     198352 E=     -404.3834014704 steps=  586 RMS= 0.94460E-03 Markov E=    -411.4240854     t=   809071.2
Qu     198353 E=     -408.5809551445 steps=  497 RMS= 0.95067E-03 Markov E=    -411.4240854     t=   809072.9
Qu     198354 E=     -411.6366066824 steps=  485 RMS= 0.95624E-03 Markov E=    -408.5809551     t=   809074.5
Qu     198355 E=     -408.5810667208 steps=  543 RMS= 0.70124E-03 Markov E=    -411.6366067     t=   809076.4
Qu     198356 E=     -401.5274879722 steps=  746 RMS= 0.86475E-03 Markov E=    -411.6366067     t=   809079.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198357  did not converge
Qu     198357 E=   557939.3615881238 steps= 8960 RMS= 0.71012E-02 Markov E=    -411.6366067     t=   809127.1
Qu     198358 E=     3268.5113792282 steps=  704 RMS= 0.75633E-03 Markov E=    -411.6366067     t=   809129.9
Qu     198359 E=     -405.0830405176 steps=  512 RMS= 0.79529E-03 Markov E=    -411.6366067     t=   809131.6
Qu     198360 E=     -392.6118315811 steps=  474 RMS= 0.88241E-03 Markov E=    -411.6366067     t=   809133.2
Qu     198361 E=     -402.2646687084 steps=  611 RMS= 0.96977E-03 Markov E=    -411.6366067     t=   809135.4
Qu     198362 E=     3275.4412343808 steps=  669 RMS= 0.97492E-03 Markov E=    -411.6366067     t=   809138.0
Qu     198363 E=     -411.6366010226 steps=  351 RMS= 0.88826E-03 Markov E=    -411.6366067     t=   809139.0
Qu     198364 E=     -404.2934424136 steps=  591 RMS= 0.84325E-03 Markov E=    -411.6366010     t=   809141.1
Qu     198365 E=     -394.8313288676 steps=  496 RMS= 0.82568E-03 Markov E=    -411.6366010     t=   809142.8
Qu     198366 E=     -400.2755097989 steps=  572 RMS= 0.94893E-03 Markov E=    -411.6366010     t=   809144.8
Qu     198367 E=     -404.2934367323 steps=  577 RMS= 0.79654E-03 Markov E=    -411.6366010     t=   809147.0
Qu     198368 E=     -396.9057240781 steps=  869 RMS= 0.94769E-03 Markov E=    -411.6366010     t=   809150.6
Qu     198369 E=     -411.6365959717 steps=  384 RMS= 0.93260E-03 Markov E=    -411.6366010     t=   809151.7
Qu     198370 E=     -411.6365863484 steps=  363 RMS= 0.98962E-03 Markov E=    -411.6365960     t=   809152.8
Qu     198371 E=   148760.0932528951 steps= 5536 RMS= 0.85206E-03 Markov E=    -411.6365863     t=   809181.7
Qu     198372 E=     -397.8503262809 steps=  659 RMS= 0.93240E-03 Markov E=    -411.6365863     t=   809184.3
Qu     198373 E=     -405.0830262197 steps=  550 RMS= 0.98661E-03 Markov E=    -411.6365863     t=   809186.3
Qu     198374 E=     -402.2646555605 steps=  581 RMS= 0.81197E-03 Markov E=    -411.6365863     t=   809188.4
Qu     198375 E=     -411.1517024538 steps=  442 RMS= 0.98688E-03 Markov E=    -411.6365863     t=   809189.8
Qu     198376 E=     -393.3597578353 steps=  623 RMS= 0.73359E-03 Markov E=    -411.6365863     t=   809192.1
Qu     198377 E=     -404.3979431388 steps=  876 RMS= 0.79403E-03 Markov E=    -411.6365863     t=   809195.9
Qu     198378 E=     -398.7242990669 steps=  561 RMS= 0.88228E-03 Markov E=    -411.6365863     t=   809197.9
Qu     198379 E=     -384.8668886999 steps=  771 RMS= 0.77897E-03 Markov E=    -411.6365863     t=   809201.1
Qu     198380 E=     -395.6398817080 steps=  793 RMS= 0.89196E-03 Markov E=    -411.6365863     t=   809204.4
Qu     198381 E=     -396.9058288173 steps=  676 RMS= 0.68710E-03 Markov E=    -411.6365863     t=   809207.0
Qu     198382 E=     -405.0830308693 steps=  661 RMS= 0.98835E-03 Markov E=    -411.6365863     t=   809209.6
Qu     198383 E=     -379.8812706174 steps=  631 RMS= 0.91537E-03 Markov E=    -411.6365863     t=   809212.0
Qu     198384 E=     -400.4858595089 steps=  690 RMS= 0.98094E-03 Markov E=    -411.6365863     t=   809214.7
Qu     198385 E=     -405.0830393111 steps=  564 RMS= 0.89996E-03 Markov E=    -411.6365863     t=   809216.7
Qu     198386 E=     -411.6365941505 steps=  367 RMS= 0.96490E-03 Markov E=    -411.6365863     t=   809217.8
Qu     198387 E=     -411.6366012842 steps=  388 RMS= 0.91194E-03 Markov E=    -411.6365942     t=   809218.9
Qu     198388 E=     -397.8837759630 steps=  655 RMS= 0.87991E-03 Markov E=    -411.6366013     t=   809221.5
Qu     198389 E=     -406.9431712440 steps=  559 RMS= 0.69487E-03 Markov E=    -411.6366013     t=   809223.5
Qu     198390 E=     -404.6211156731 steps=  642 RMS= 0.91072E-03 Markov E=    -411.6366013     t=   809225.9
Qu     198391 E=     -400.9708520471 steps=  592 RMS= 0.83452E-03 Markov E=    -411.6366013     t=   809228.1
Qu     198392 E=     -405.0830331460 steps=  680 RMS= 0.84124E-03 Markov E=    -411.6366013     t=   809230.7
Qu     198393 E=     -403.4417693771 steps=  721 RMS= 0.90597E-03 Markov E=    -411.6366013     t=   809233.6
Qu     198394 E=     -395.4972301969 steps=  705 RMS= 0.87783E-03 Markov E=    -411.6366013     t=   809236.3
Qu     198395 E=     -401.9658673986 steps=  497 RMS= 0.89459E-03 Markov E=    -411.6366013     t=   809238.0
Qu     198396 E=     -400.4859037995 steps=  801 RMS= 0.76437E-03 Markov E=    -411.6366013     t=   809241.4
Qu     198397 E=     -406.6769661228 steps=  504 RMS= 0.92172E-03 Markov E=    -411.6366013     t=   809243.1
Qu     198398 E=     -404.2941117857 steps=  588 RMS= 0.95364E-03 Markov E=    -411.6366013     t=   809245.2
Qu     198399 E=     -411.6365305338 steps=  354 RMS= 0.96753E-03 Markov E=    -411.6366013     t=   809246.2
Qu     198400 E=     -399.6045887779 steps=  920 RMS= 0.85509E-03 Markov E=    -411.6365305     t=   809250.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     198401 E=     -401.9199767635 steps=  400 RMS= 0.95530E-03 Markov E=    -411.6365305     t=   809251.4
Qu     198402 E=     -382.8651034899 steps= 1008 RMS= 0.71125E-03 Markov E=    -411.6365305     t=   809255.8
Qu     198403 E=     -405.0830252021 steps=  551 RMS= 0.92839E-03 Markov E=    -411.6365305     t=   809257.8
Qu     198404 E=     -411.6365831051 steps=  381 RMS= 0.91275E-03 Markov E=    -411.6365305     t=   809258.9
Qu     198405 E=     -411.6365573286 steps=  364 RMS= 0.99360E-03 Markov E=    -411.6365831     t=   809259.9
Qu     198406 E=     -411.6364526414 steps=  395 RMS= 0.85984E-03 Markov E=    -411.6365573     t=   809261.1
Qu     198407 E=     -411.4011281640 steps=  412 RMS= 0.98334E-03 Markov E=    -411.6364526     t=   809262.3
Qu     198408 E=     -397.7985227612 steps=  888 RMS= 0.77167E-03 Markov E=    -411.4011282     t=   809266.1
Qu     198409 E=     -411.4012110737 steps=  549 RMS= 0.84358E-03 Markov E=    -411.4011282     t=   809268.0
Qu     198410 E=     -411.4012233374 steps=  396 RMS= 0.95016E-03 Markov E=    -411.4012111     t=   809269.2
Qu     198411 E=     -411.4011445878 steps=  333 RMS= 0.86949E-03 Markov E=    -411.4012233     t=   809270.1
Qu     198412 E=     -411.4012032796 steps=  353 RMS= 0.90905E-03 Markov E=    -411.4011446     t=   809271.1
Qu     198413 E=     -391.0783787755 steps=  727 RMS= 0.73343E-03 Markov E=    -411.4012033     t=   809274.0
Qu     198414 E=     -393.7322492490 steps=  527 RMS= 0.94032E-03 Markov E=    -411.4012033     t=   809275.8
Qu     198415 E=     -411.4012211348 steps=  453 RMS= 0.77935E-03 Markov E=    -411.4012033     t=   809277.2
Qu     198416 E=   148500.3838048035 steps= 7177 RMS= 0.57466E-03 Markov E=    -411.4012211     t=   809315.8
Qu     198417 E=     -406.1269016577 steps=  603 RMS= 0.98558E-03 Markov E=    -411.4012211     t=   809318.0
Qu     198418 E=     -411.6365989357 steps=  364 RMS= 0.82729E-03 Markov E=    -411.4012211     t=   809319.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198419  did not converge
Qu     198419 E=   419758.6085470659 steps= 7623 RMS= 0.83602E-02 Markov E=    -411.6365989     t=   809361.1
Qu     198420 E=     -411.6365674335 steps=  371 RMS= 0.89542E-03 Markov E=    -411.6365989     t=   809362.1
Qu     198421 E=     -405.0830346742 steps=  535 RMS= 0.61977E-03 Markov E=    -411.6365674     t=   809364.0
Qu     198422 E=     -411.6365240642 steps=  323 RMS= 0.87379E-03 Markov E=    -411.6365674     t=   809364.9
Qu     198423 E=     -398.5856811899 steps=  737 RMS= 0.72867E-03 Markov E=    -411.6365241     t=   809367.9
Qu     198424 E=     -399.0730133085 steps=  519 RMS= 0.97110E-03 Markov E=    -411.6365241     t=   809369.7
Qu     198425 E=     -402.1599965851 steps=  600 RMS= 0.99215E-03 Markov E=    -411.6365241     t=   809371.9
Qu     198426 E=     -411.6365970751 steps=  400 RMS= 0.54804E-03 Markov E=    -411.6365241     t=   809373.2
Qu     198427 E=     -405.0830218471 steps=  669 RMS= 0.94322E-03 Markov E=    -411.6365971     t=   809375.8
Qu     198428 E=     -395.3872478829 steps=  889 RMS= 0.56024E-03 Markov E=    -411.6365971     t=   809379.5
Qu     198429 E=     -411.6365952050 steps=  359 RMS= 0.88660E-03 Markov E=    -411.6365971     t=   809380.5
Qu     198430 E=     -398.7461599414 steps=  704 RMS= 0.85459E-03 Markov E=    -411.6365952     t=   809383.2
Qu     198431 E=     -411.6365722336 steps=  417 RMS= 0.90819E-03 Markov E=    -411.6365952     t=   809384.5
Qu     198432 E=     -401.5771989255 steps=  622 RMS= 0.82895E-03 Markov E=    -411.6365722     t=   809386.9
Qu     198433 E=     -411.4241068795 steps=  617 RMS= 0.86735E-03 Markov E=    -411.6365722     t=   809389.1
Qu     198434 E=     -411.1517325479 steps=  443 RMS= 0.83973E-03 Markov E=    -411.4241069     t=   809390.5
Qu     198435 E=     -401.5771985262 steps=  617 RMS= 0.64087E-03 Markov E=    -411.1517325     t=   809392.8
Qu     198436 E=     -396.6497369685 steps=  755 RMS= 0.64976E-03 Markov E=    -411.1517325     t=   809395.8
Qu     198437 E=     -404.3834131440 steps=  698 RMS= 0.92982E-03 Markov E=    -411.1517325     t=   809398.6
Qu     198438 E=     -389.6917041425 steps=  833 RMS= 0.96230E-03 Markov E=    -411.1517325     t=   809402.0
Qu     198439 E=     -390.8139074558 steps=  587 RMS= 0.77204E-03 Markov E=    -411.1517325     t=   809404.1
Qu     198440 E=     -396.9012741580 steps=  729 RMS= 0.87030E-03 Markov E=    -411.1517325     t=   809406.9
Qu     198441 E=     -404.2934152217 steps=  542 RMS= 0.98136E-03 Markov E=    -411.1517325     t=   809408.9
Qu     198442 E=     -411.4241111912 steps=  398 RMS= 0.87699E-03 Markov E=    -411.1517325     t=   809410.0
Qu     198443 E=     -396.4624834922 steps=  713 RMS= 0.87770E-03 Markov E=    -411.4241112     t=   809412.8
Qu     198444 E=     -411.6366069801 steps=  398 RMS= 0.86164E-03 Markov E=    -411.4241112     t=   809414.0
Qu     198445 E=     -411.6366078639 steps=  370 RMS= 0.90779E-03 Markov E=    -411.6366070     t=   809415.0
Qu     198446 E=     -409.6524140879 steps=  516 RMS= 0.80702E-03 Markov E=    -411.6366079     t=   809416.8
Qu     198447 E=     -405.0830455616 steps=  485 RMS= 0.88422E-03 Markov E=    -411.6366079     t=   809418.5
Qu     198448 E=     -405.0830529891 steps=  530 RMS= 0.97900E-03 Markov E=    -411.6366079     t=   809420.3
Qu     198449 E=     -393.7690875460 steps=  440 RMS= 0.88989E-03 Markov E=    -411.6366079     t=   809421.7
Qu     198450 E=     -405.0830524222 steps=  632 RMS= 0.83316E-03 Markov E=    -411.6366079     t=   809424.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     198451 E=     -411.6366068788 steps=  460 RMS= 0.63254E-03 Markov E=    -411.6366079     t=   809425.6
Qu     198452 E=     -402.7438101966 steps=  450 RMS= 0.97560E-03 Markov E=    -411.6366069     t=   809427.0
Qu     198453 E=     -409.3156505882 steps=  506 RMS= 0.96158E-03 Markov E=    -411.6366069     t=   809428.7
Qu     198454 E=     -405.0830494748 steps=  632 RMS= 0.75709E-03 Markov E=    -411.6366069     t=   809431.1
Qu     198455 E=     -411.6365894991 steps=  408 RMS= 0.96307E-03 Markov E=    -411.6366069     t=   809432.3
Qu     198456 E=     -406.9431926029 steps=  592 RMS= 0.86212E-03 Markov E=    -411.6365895     t=   809434.5
Qu     198457 E=     -401.4380767245 steps=  721 RMS= 0.92039E-03 Markov E=    -411.6365895     t=   809437.4
Qu     198458 E=     -405.0830251386 steps=  672 RMS= 0.89278E-03 Markov E=    -411.6365895     t=   809440.0
Qu     198459 E=     -411.6366063843 steps=  419 RMS= 0.91714E-03 Markov E=    -411.6365895     t=   809441.3
Qu     198460 E=     -400.9040306987 steps=  549 RMS= 0.96478E-03 Markov E=    -411.6366064     t=   809443.3
Qu     198461 E=     -398.3375799945 steps=  510 RMS= 0.94261E-03 Markov E=    -411.6366064     t=   809445.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198462  did not converge
Qu     198462 E=   148514.3448475666 steps= 6978 RMS= 0.28937E-02 Markov E=    -411.6366064     t=   809482.0
Qu     198463 E=     -409.4792661155 steps=  607 RMS= 0.82679E-03 Markov E=    -411.6366064     t=   809484.3
Qu     198464 E=     -394.5960746808 steps=  630 RMS= 0.97721E-03 Markov E=    -409.4792661     t=   809486.6
Qu     198465 E=     -405.0830028988 steps=  915 RMS= 0.86304E-03 Markov E=    -409.4792661     t=   809490.5
Qu     198466 E=     -411.6365927206 steps=  428 RMS= 0.69877E-03 Markov E=    -409.4792661     t=   809491.8
Qu     198467 E=     -411.4012169744 steps=  491 RMS= 0.92722E-03 Markov E=    -411.6365927     t=   809493.5
Qu     198468 E=     -411.4012193369 steps=  562 RMS= 0.92906E-03 Markov E=    -411.4012170     t=   809495.5
Qu     198469 E=     -393.5507493053 steps=  745 RMS= 0.82765E-03 Markov E=    -411.4012193     t=   809498.5
Qu     198470 E=     2101.3150402293 steps=  806 RMS= 0.89497E-03 Markov E=    -411.4012193     t=   809501.7
Qu     198471 E=     -411.4012027478 steps=  392 RMS= 0.81035E-03 Markov E=    -411.4012193     t=   809502.9
Qu     198472 E=     -411.4012049637 steps=  425 RMS= 0.89001E-03 Markov E=    -411.4012027     t=   809504.2
Qu     198473 E=     -379.3177290384 steps=  767 RMS= 0.89629E-03 Markov E=    -411.4012050     t=   809507.3
Qu     198474 E=     -387.3502932483 steps=  699 RMS= 0.96691E-03 Markov E=    -411.4012050     t=   809510.1
Qu     198475 E=     -411.4012011074 steps=  374 RMS= 0.89986E-03 Markov E=    -411.4012050     t=   809511.2
Qu     198476 E=     -400.4861303316 steps=  743 RMS= 0.96451E-03 Markov E=    -411.4012011     t=   809514.1
Qu     198477 E=     -411.4012181141 steps=  339 RMS= 0.96312E-03 Markov E=    -411.4012011     t=   809515.1
Qu     198478 E=     -404.4604065930 steps=  607 RMS= 0.95070E-03 Markov E=    -411.4012181     t=   809517.3
Qu     198479 E=     -411.4012309601 steps=  422 RMS= 0.70570E-03 Markov E=    -411.4012181     t=   809518.6
Qu     198480 E=     -405.0830466611 steps=  505 RMS= 0.96853E-03 Markov E=    -411.4012310     t=   809520.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198481  did not converge
Qu     198481 E=   148757.0814266868 steps= 5407 RMS= 0.18391E-02 Markov E=    -411.4012310     t=   809549.1
Qu     198482 E=     -396.4522799110 steps=  716 RMS= 0.99449E-03 Markov E=    -411.4012310     t=   809551.9
Qu     198483 E=     -401.5772349125 steps=  503 RMS= 0.95098E-03 Markov E=    -411.4012310     t=   809553.7
Qu     198484 E=     -406.1269200555 steps=  521 RMS= 0.72474E-03 Markov E=    -411.4012310     t=   809555.5
Qu     198485 E=     -408.5810548474 steps=  448 RMS= 0.98501E-03 Markov E=    -411.4012310     t=   809556.9
Qu     198486 E=     -406.9431854780 steps=  559 RMS= 0.85816E-03 Markov E=    -411.4012310     t=   809558.9
Qu     198487 E=     -392.6047461483 steps=  711 RMS= 0.96769E-03 Markov E=    -411.4012310     t=   809561.7
Qu     198488 E=     -411.6366099485 steps=  393 RMS= 0.93326E-03 Markov E=    -411.4012310     t=   809562.8
Qu     198489 E=     -402.8606265453 steps=  685 RMS= 0.89663E-03 Markov E=    -411.6366099     t=   809565.5
Qu     198490 E=     -401.5772280590 steps=  604 RMS= 0.91213E-03 Markov E=    -411.6366099     t=   809567.8
Qu     198491 E=     -395.6154565197 steps=  701 RMS= 0.69085E-03 Markov E=    -411.6366099     t=   809570.5
Qu     198492 E=     -404.3834163083 steps=  563 RMS= 0.93265E-03 Markov E=    -411.6366099     t=   809572.5
Qu     198493 E=     -398.7243115014 steps=  609 RMS= 0.94448E-03 Markov E=    -411.6366099     t=   809574.8
Qu     198494 E=     -396.2354697169 steps=  484 RMS= 0.89109E-03 Markov E=    -411.6366099     t=   809576.5
Qu     198495 E=     -394.8313253413 steps=  416 RMS= 0.95889E-03 Markov E=    -411.6366099     t=   809577.7
Qu     198496 E=     -400.9228309331 steps=  426 RMS= 0.87096E-03 Markov E=    -411.6366099     t=   809579.0
Qu     198497 E=     3281.9355602533 steps= 1092 RMS= 0.93789E-03 Markov E=    -411.6366099     t=   809583.8
Qu     198498 E=     -404.4124935766 steps=  455 RMS= 0.97622E-03 Markov E=    -411.6366099     t=   809585.2
Qu     198499 E=     -392.7376607306 steps=  555 RMS= 0.98316E-03 Markov E=    -411.6366099     t=   809587.2
Qu     198500 E=     -375.8881784526 steps=  992 RMS= 0.96230E-03 Markov E=    -411.6366099     t=   809591.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     198501 E=     -405.0830521500 steps=  500 RMS= 0.96078E-03 Markov E=    -411.6366099     t=   809593.4
Qu     198502 E=     -395.1734699715 steps=  631 RMS= 0.95855E-03 Markov E=    -411.6366099     t=   809595.8
Qu     198503 E=     -404.3463130490 steps=  712 RMS= 0.89323E-03 Markov E=    -411.6366099     t=   809598.6
Qu     198504 E=     -411.6365918558 steps=  331 RMS= 0.95088E-03 Markov E=    -411.6366099     t=   809599.5
Qu     198505 E=     -402.9478792782 steps=  486 RMS= 0.86688E-03 Markov E=    -411.6365919     t=   809601.1
Qu     198506 E=     -400.5294878574 steps=  528 RMS= 0.73446E-03 Markov E=    -411.6365919     t=   809603.0
Qu     198507 E=     -406.6769864287 steps=  499 RMS= 0.52359E-03 Markov E=    -411.6365919     t=   809604.7
Qu     198508 E=     -400.1815137205 steps=  605 RMS= 0.91544E-03 Markov E=    -411.6365919     t=   809606.9
Qu     198509 E=     -381.9829861985 steps=  618 RMS= 0.95405E-03 Markov E=    -411.6365919     t=   809609.2
Qu     198510 E=     -405.0830568574 steps=  697 RMS= 0.92062E-03 Markov E=    -411.6365919     t=   809612.0
Qu     198511 E=     -400.9708633630 steps=  631 RMS= 0.83229E-03 Markov E=    -411.6365919     t=   809614.4
Qu     198512 E=     -399.8492728104 steps=  501 RMS= 0.98035E-03 Markov E=    -411.6365919     t=   809616.0
Qu     198513 E=     -411.6366094431 steps=  351 RMS= 0.76125E-03 Markov E=    -411.6365919     t=   809617.0
Qu     198514 E=     -395.6399090415 steps=  824 RMS= 0.93656E-03 Markov E=    -411.6366094     t=   809620.4
Qu     198515 E=     -411.6366092105 steps=  368 RMS= 0.96187E-03 Markov E=    -411.6366094     t=   809621.5
Qu     198516 E=     -402.0403165915 steps=  523 RMS= 0.74433E-03 Markov E=    -411.6366092     t=   809623.3
Qu     198517 E=     -400.0547126146 steps=  705 RMS= 0.87361E-03 Markov E=    -411.6366092     t=   809626.1
Qu     198518 E=     -405.0830476675 steps=  550 RMS= 0.99902E-03 Markov E=    -411.6366092     t=   809628.0
Qu     198519 E=     -402.7162353310 steps=  558 RMS= 0.95842E-03 Markov E=    -411.6366092     t=   809630.0
Qu     198520 E=     -411.4241151036 steps=  385 RMS= 0.91694E-03 Markov E=    -411.6366092     t=   809631.1
Qu     198521 E=     -411.4241206604 steps=  395 RMS= 0.96392E-03 Markov E=    -411.4241151     t=   809632.3
Qu     198522 E=     -408.9714129845 steps=  436 RMS= 0.94698E-03 Markov E=    -411.4241207     t=   809633.6
Qu     198523 E=     -393.5407448721 steps=  839 RMS= 0.77857E-03 Markov E=    -408.9714130     t=   809637.0
Qu     198524 E=     -388.0863471617 steps=  561 RMS= 0.94657E-03 Markov E=    -408.9714130     t=   809639.0
Qu     198525 E=     -409.5581775222 steps=  828 RMS= 0.79338E-03 Markov E=    -408.9714130     t=   809642.4
Qu     198526 E=     -402.2646649348 steps=  456 RMS= 0.78607E-03 Markov E=    -409.5581775     t=   809643.9
Qu     198527 E=     -401.5640100119 steps=  478 RMS= 0.99056E-03 Markov E=    -409.5581775     t=   809645.5
Qu     198528 E=     -409.6620168193 steps=  471 RMS= 0.78676E-03 Markov E=    -409.5581775     t=   809647.0
Qu     198529 E=     -402.8606259020 steps=  621 RMS= 0.96536E-03 Markov E=    -409.6620168     t=   809649.3
Qu     198530 E=     -403.0523172073 steps=  645 RMS= 0.96435E-03 Markov E=    -409.6620168     t=   809651.8
Qu     198531 E=     -408.9396294119 steps=  473 RMS= 0.89206E-03 Markov E=    -409.6620168     t=   809653.3
Qu     198532 E=     -401.4098378284 steps=  394 RMS= 0.74582E-03 Markov E=    -408.9396294     t=   809654.5
Qu     198533 E=     -404.3539729339 steps=  465 RMS= 0.91634E-03 Markov E=    -408.9396294     t=   809656.0
Qu     198534 E=     -403.7141292251 steps=  685 RMS= 0.60832E-03 Markov E=    -408.9396294     t=   809658.7
Qu     198535 E=     -401.8797121912 steps=  471 RMS= 0.89872E-03 Markov E=    -408.9396294     t=   809660.2
Qu     198536 E=     -399.6628907740 steps=  548 RMS= 0.94999E-03 Markov E=    -408.9396294     t=   809662.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198537  did not converge
Qu     198537 E=   147669.0407126368 steps= 4442 RMS= 0.33420E-02 Markov E=    -408.9396294     t=   809685.5
Qu     198538 E=     2975.7247331331 steps= 1149 RMS= 0.84524E-03 Markov E=    -408.9396294     t=   809690.7
Qu     198539 E=     -408.9841688519 steps=  376 RMS= 0.89717E-03 Markov E=    -408.9396294     t=   809691.8
Qu     198540 E=     -404.3536346642 steps=  727 RMS= 0.91397E-03 Markov E=    -408.9841689     t=   809694.8
Qu     198541 E=     -395.6865925715 steps=  430 RMS= 0.75338E-03 Markov E=    -408.9841689     t=   809696.1
Qu     198542 E=     -403.7141186766 steps=  600 RMS= 0.88083E-03 Markov E=    -408.9841689     t=   809698.4
Qu     198543 E=     -405.4483388829 steps=  409 RMS= 0.76569E-03 Markov E=    -408.9841689     t=   809699.7
Qu     198544 E=     -408.9395616246 steps=  323 RMS= 0.99508E-03 Markov E=    -408.9841689     t=   809700.5
Qu     198545 E=     -404.0846688276 steps=  513 RMS= 0.81734E-03 Markov E=    -408.9395616     t=   809702.3
Qu     198546 E=     -407.9806392612 steps=  496 RMS= 0.98280E-03 Markov E=    -408.9395616     t=   809704.0
Qu     198547 E=     -396.1970229933 steps=  812 RMS= 0.78200E-03 Markov E=    -407.9806393     t=   809707.3
Qu     198548 E=     -402.1168039116 steps=  503 RMS= 0.86709E-03 Markov E=    -407.9806393     t=   809709.0
Qu     198549 E=     -401.7101359394 steps=  553 RMS= 0.98153E-03 Markov E=    -407.9806393     t=   809711.0
Qu     198550 E=     -398.2631135622 steps=  461 RMS= 0.97729E-03 Markov E=    -407.9806393     t=   809712.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     198551 E=     -407.9717944330 steps=  333 RMS= 0.83641E-03 Markov E=    -407.9806393     t=   809713.4
Qu     198552 E=     -394.8411771074 steps=  755 RMS= 0.92878E-03 Markov E=    -407.9717944     t=   809716.4
Qu     198553 E=     -407.9717719104 steps=  425 RMS= 0.91257E-03 Markov E=    -407.9717944     t=   809717.7
Qu     198554 E=     -405.4483822677 steps=  769 RMS= 0.92009E-03 Markov E=    -407.9717719     t=   809720.9
Qu     198555 E=     -402.7093783079 steps=  596 RMS= 0.93249E-03 Markov E=    -407.9717719     t=   809723.1
Qu     198556 E=     -405.3542390220 steps=  433 RMS= 0.89358E-03 Markov E=    -407.9717719     t=   809724.4
Qu     198557 E=     -401.9659614632 steps=  487 RMS= 0.99702E-03 Markov E=    -407.9717719     t=   809726.1
Qu     198558 E=     -402.7092971489 steps=  847 RMS= 0.84558E-03 Markov E=    -407.9717719     t=   809729.6
Qu     198559 E=     -401.2738810084 steps=  743 RMS= 0.84286E-03 Markov E=    -407.9717719     t=   809732.7
Qu     198560 E=     -407.9717024808 steps=  610 RMS= 0.96533E-03 Markov E=    -407.9717719     t=   809734.9
Qu     198561 E=     -405.4631906389 steps=  442 RMS= 0.95167E-03 Markov E=    -407.9717025     t=   809736.3
Qu     198562 E=     -391.9957684659 steps=  510 RMS= 0.98248E-03 Markov E=    -407.9717025     t=   809738.1
Qu     198563 E=     -402.9622497947 steps=  448 RMS= 0.72652E-03 Markov E=    -407.9717025     t=   809739.5
Qu     198564 E=     -406.2613127425 steps=  494 RMS= 0.83332E-03 Markov E=    -407.9717025     t=   809741.2
Qu     198565 E=     -404.9803262423 steps=  453 RMS= 0.98756E-03 Markov E=    -407.9717025     t=   809742.7
Qu     198566 E=     -407.9717751176 steps=  371 RMS= 0.95437E-03 Markov E=    -407.9717025     t=   809743.7
Qu     198567 E=     -407.9806227058 steps=  375 RMS= 0.99507E-03 Markov E=    -407.9717751     t=   809744.8
Qu     198568 E=     -407.9806322832 steps=  376 RMS= 0.75585E-03 Markov E=    -407.9806227     t=   809745.9
Qu     198569 E=     -399.6375011603 steps=  587 RMS= 0.91228E-03 Markov E=    -407.9806323     t=   809748.1
Qu     198570 E=     -407.9806312065 steps=  368 RMS= 0.94854E-03 Markov E=    -407.9806323     t=   809749.1
Qu     198571 E=     -407.9806257497 steps=  473 RMS= 0.88771E-03 Markov E=    -407.9806312     t=   809750.7
Qu     198572 E=     -390.9063404394 steps= 1069 RMS= 0.78792E-03 Markov E=    -407.9806257     t=   809755.3
Qu     198573 E=     -401.7101543285 steps=  526 RMS= 0.77373E-03 Markov E=    -407.9806257     t=   809757.1
Qu     198574 E=     -404.4552562426 steps=  490 RMS= 0.91600E-03 Markov E=    -407.9806257     t=   809758.8
Qu     198575 E=     -395.6437041925 steps=  696 RMS= 0.78445E-03 Markov E=    -407.9806257     t=   809761.5
Qu     198576 E=     -388.5898777589 steps=  498 RMS= 0.99270E-03 Markov E=    -407.9806257     t=   809763.1
Qu     198577 E=     -393.9368744645 steps= 1079 RMS= 0.71003E-03 Markov E=    -407.9806257     t=   809767.9
Qu     198578 E=     -398.2631122637 steps=  539 RMS= 0.85838E-03 Markov E=    -407.9806257     t=   809769.8
Qu     198579 E=     -405.3542658432 steps=  430 RMS= 0.94761E-03 Markov E=    -407.9806257     t=   809771.1
Qu     198580 E=     -383.5477230608 steps=  748 RMS= 0.86003E-03 Markov E=    -407.9806257     t=   809774.1
Qu     198581 E=     -407.9806128693 steps=  363 RMS= 0.96240E-03 Markov E=    -407.9806257     t=   809775.2
Qu     198582 E=     -407.9805949020 steps=  351 RMS= 0.87149E-03 Markov E=    -407.9806129     t=   809776.2
Qu     198583 E=     -398.2631162861 steps=  504 RMS= 0.91620E-03 Markov E=    -407.9805949     t=   809777.9
Qu     198584 E=     -402.7093968269 steps=  520 RMS= 0.73675E-03 Markov E=    -407.9805949     t=   809779.8
Qu     198585 E=     1575.3761256723 steps= 1020 RMS= 0.82979E-03 Markov E=    -407.9805949     t=   809784.2
Qu     198586 E=     -389.1852000197 steps=  512 RMS= 0.86867E-03 Markov E=    -407.9805949     t=   809786.0
Qu     198587 E=     -401.6118831481 steps=  471 RMS= 0.70687E-03 Markov E=    -407.9805949     t=   809787.5
Qu     198588 E=     -401.6118521566 steps=  397 RMS= 0.98671E-03 Markov E=    -407.9805949     t=   809788.7
Qu     198589 E=     -400.9971276674 steps=  542 RMS= 0.99377E-03 Markov E=    -407.9805949     t=   809790.6
Qu     198590 E=     -407.9806210205 steps=  346 RMS= 0.77499E-03 Markov E=    -407.9805949     t=   809791.6
Qu     198591 E=     -399.2894967290 steps= 1909 RMS= 0.95398E-03 Markov E=    -407.9806210     t=   809801.0
Qu     198592 E=     -407.9805832240 steps=  368 RMS= 0.83746E-03 Markov E=    -407.9806210     t=   809802.1
Qu     198593 E=     -405.3542606461 steps=  385 RMS= 0.95402E-03 Markov E=    -407.9805832     t=   809803.2
Qu     198594 E=     -401.6118460943 steps=  422 RMS= 0.96567E-03 Markov E=    -407.9805832     t=   809804.6
Qu     198595 E=     -401.2660370356 steps=  819 RMS= 0.82123E-03 Markov E=    -407.9805832     t=   809808.0
Qu     198596 E=     -407.6332988250 steps=  620 RMS= 0.89446E-03 Markov E=    -407.9805832     t=   809810.4
Qu     198597 E=     -402.7874530385 steps=  704 RMS= 0.83475E-03 Markov E=    -407.6332988     t=   809813.2
Qu     198598 E=     -407.3380357888 steps=  585 RMS= 0.96744E-03 Markov E=    -407.6332988     t=   809815.4
Qu     198599 E=     -407.3380058238 steps=  334 RMS= 0.79487E-03 Markov E=    -407.3380358     t=   809816.3
Qu     198600 E=     -397.4292303240 steps=  715 RMS= 0.99206E-03 Markov E=    -407.3380058     t=   809819.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     198601 E=     -400.2565406796 steps=  714 RMS= 0.71918E-03 Markov E=    -407.3380058     t=   809822.1
Qu     198602 E=     -400.0499257858 steps=  827 RMS= 0.85912E-03 Markov E=    -407.3380058     t=   809825.6
Qu     198603 E=     -405.8796643444 steps=  498 RMS= 0.91675E-03 Markov E=    -407.3380058     t=   809827.3
Qu     198604 E=     -389.5171847060 steps=  536 RMS= 0.92577E-03 Markov E=    -407.3380058     t=   809829.2
Qu     198605 E=     -384.6679421448 steps=  562 RMS= 0.85529E-03 Markov E=    -407.3380058     t=   809831.3
Qu     198606 E=     -399.1515516482 steps=  454 RMS= 0.97332E-03 Markov E=    -407.3380058     t=   809832.7
Qu     198607 E=     -407.3380352151 steps=  427 RMS= 0.86509E-03 Markov E=    -407.3380058     t=   809834.1
Qu     198608 E=     -407.4228384357 steps=  471 RMS= 0.95485E-03 Markov E=    -407.3380352     t=   809835.6
Qu     198609 E=     -391.7687442693 steps=  638 RMS= 0.92261E-03 Markov E=    -407.4228384     t=   809838.0
Qu     198610 E=     -403.3049963910 steps=  626 RMS= 0.96246E-03 Markov E=    -407.4228384     t=   809840.5
Qu     198611 E=     -398.3374873716 steps=  479 RMS= 0.85716E-03 Markov E=    -407.4228384     t=   809842.0
Qu     198612 E=     -394.8638774477 steps=  717 RMS= 0.91622E-03 Markov E=    -407.4228384     t=   809844.9
Qu     198613 E=     -408.1819704260 steps=  513 RMS= 0.86912E-03 Markov E=    -407.4228384     t=   809846.7
Qu     198614 E=     -398.7697705661 steps=  397 RMS= 0.91886E-03 Markov E=    -408.1819704     t=   809847.8
Qu     198615 E=     -407.2658747018 steps=  468 RMS= 0.85633E-03 Markov E=    -408.1819704     t=   809849.4
Qu     198616 E=     -404.9625213743 steps=  439 RMS= 0.92212E-03 Markov E=    -408.1819704     t=   809850.8
Qu     198617 E=     -407.9876444769 steps=  513 RMS= 0.86367E-03 Markov E=    -408.1819704     t=   809852.5
Qu     198618 E=     -398.5584799404 steps=  581 RMS= 0.83195E-03 Markov E=    -407.9876445     t=   809854.6
Qu     198619 E=     -396.5946005303 steps=  527 RMS= 0.85460E-03 Markov E=    -407.9876445     t=   809856.5
Qu     198620 E=     -407.9876444931 steps=  333 RMS= 0.77425E-03 Markov E=    -407.9876445     t=   809857.4
Qu     198621 E=     -403.4482755459 steps=  989 RMS= 0.89718E-03 Markov E=    -407.9876445     t=   809861.8
Qu     198622 E=     -407.9876053913 steps=  372 RMS= 0.92809E-03 Markov E=    -407.9876445     t=   809862.9
Qu     198623 E=     -407.9876151899 steps=  302 RMS= 0.93559E-03 Markov E=    -407.9876054     t=   809863.7
Qu     198624 E=     -407.6332934574 steps=  433 RMS= 0.76455E-03 Markov E=    -407.9876152     t=   809865.1
Qu     198625 E=   147664.3462455673 steps= 6233 RMS= 0.89604E-03 Markov E=    -407.9876152     t=   809898.3
Qu     198626 E=     -407.9876310855 steps=  456 RMS= 0.98150E-03 Markov E=    -407.9876152     t=   809899.8
Qu     198627 E=     -403.0414755678 steps=  403 RMS= 0.87055E-03 Markov E=    -407.9876311     t=   809901.0
Qu     198628 E=     -400.6390599505 steps=  450 RMS= 0.91781E-03 Markov E=    -407.9876311     t=   809902.4
Qu     198629 E=     -406.3694328401 steps=  726 RMS= 0.88305E-03 Markov E=    -407.9876311     t=   809905.3
Qu     198630 E=     -389.0374498559 steps=  732 RMS= 0.90577E-03 Markov E=    -406.3694328     t=   809908.3
Qu     198631 E=     -405.2439397429 steps=  534 RMS= 0.90884E-03 Markov E=    -406.3694328     t=   809910.2
Qu     198632 E=     -405.2439035764 steps=  383 RMS= 0.99084E-03 Markov E=    -405.2439397     t=   809911.3
Qu     198633 E=     -406.2414519692 steps=  414 RMS= 0.97224E-03 Markov E=    -405.2439036     t=   809912.6
Qu     198634 E=     -402.4629905213 steps=  378 RMS= 0.94020E-03 Markov E=    -406.2414520     t=   809913.8
Qu     198635 E=     -406.6537082417 steps=  373 RMS= 0.91650E-03 Markov E=    -406.2414520     t=   809914.8
Qu     198636 E=     -403.8298900534 steps=  509 RMS= 0.94389E-03 Markov E=    -406.6537082     t=   809916.6
Qu     198637 E=     -404.4138276846 steps=  421 RMS= 0.95297E-03 Markov E=    -406.6537082     t=   809917.9
Qu     198638 E=     -406.6536941484 steps=  337 RMS= 0.95462E-03 Markov E=    -406.6537082     t=   809918.9
Qu     198639 E=     -406.5677275509 steps=  422 RMS= 0.89133E-03 Markov E=    -406.6536941     t=   809920.2
Qu     198640 E=     -402.6677921224 steps=  659 RMS= 0.88258E-03 Markov E=    -406.5677276     t=   809922.8
Qu     198641 E=     -406.5677271072 steps=  334 RMS= 0.84267E-03 Markov E=    -406.5677276     t=   809923.7
Qu     198642 E=     -379.7556475947 steps=  959 RMS= 0.82319E-03 Markov E=    -406.5677271     t=   809927.8
Qu     198643 E=     -398.6898759023 steps=  486 RMS= 0.88062E-03 Markov E=    -406.5677271     t=   809929.5
Qu     198644 E=     -404.4601269211 steps=  417 RMS= 0.97590E-03 Markov E=    -406.5677271     t=   809930.7
Qu     198645 E=     -390.7357548689 steps=  813 RMS= 0.96625E-03 Markov E=    -406.5677271     t=   809934.0
Qu     198646 E=     -401.5232036395 steps=  339 RMS= 0.98896E-03 Markov E=    -406.5677271     t=   809935.0
Qu     198647 E=     -397.5476603620 steps=  427 RMS= 0.97175E-03 Markov E=    -406.5677271     t=   809936.2
Qu     198648 E=     -382.7518742029 steps=  733 RMS= 0.74908E-03 Markov E=    -406.5677271     t=   809939.2
Qu     198649 E=     -401.5232306267 steps=  389 RMS= 0.88071E-03 Markov E=    -406.5677271     t=   809940.4
Qu     198650 E=     -404.6542450383 steps=  492 RMS= 0.95182E-03 Markov E=    -406.5677271     t=   809942.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     198651 E=     -401.9515827239 steps=  438 RMS= 0.97442E-03 Markov E=    -406.5677271     t=   809943.4
Qu     198652 E=     -398.7548620242 steps=  367 RMS= 0.77513E-03 Markov E=    -406.5677271     t=   809944.5
Qu     198653 E=     -406.5677164154 steps=  286 RMS= 0.99522E-03 Markov E=    -406.5677271     t=   809945.3
Qu     198654 E=     -402.6677913847 steps=  665 RMS= 0.83796E-03 Markov E=    -406.5677164     t=   809947.9
Qu     198655 E=     -405.1787928365 steps=  376 RMS= 0.90781E-03 Markov E=    -406.5677164     t=   809949.0
Qu     198656 E=     -406.5676996930 steps=  270 RMS= 0.84170E-03 Markov E=    -406.5677164     t=   809949.7
Qu     198657 E=     -407.0898677517 steps=  318 RMS= 0.94674E-03 Markov E=    -406.5676997     t=   809950.6
Qu     198658 E=     -398.8570056290 steps=  462 RMS= 0.93723E-03 Markov E=    -407.0898678     t=   809952.1
Qu     198659 E=     -395.4268181891 steps=  884 RMS= 0.97549E-03 Markov E=    -407.0898678     t=   809955.7
Qu     198660 E=     -404.4601280760 steps=  366 RMS= 0.80441E-03 Markov E=    -407.0898678     t=   809956.8
Qu     198661 E=     -403.9277283810 steps=  974 RMS= 0.83247E-03 Markov E=    -404.4601281     t=   809961.1
Qu     198662 E=     -399.8894093670 steps=  525 RMS= 0.81371E-03 Markov E=    -403.9277284     t=   809962.9
Qu     198663 E=     -403.1498536075 steps=  740 RMS= 0.83469E-03 Markov E=    -403.9277284     t=   809965.9
Qu     198664 E=     -403.9276988888 steps=  399 RMS= 0.98596E-03 Markov E=    -403.9277284     t=   809967.1
Qu     198665 E=     -403.9276944021 steps=  335 RMS= 0.90456E-03 Markov E=    -403.9276989     t=   809968.0
Qu     198666 E=     2969.8748601912 steps=  526 RMS= 0.90381E-03 Markov E=    -403.9276944     t=   809969.8
Qu     198667 E=     -404.2475141191 steps=  683 RMS= 0.85006E-03 Markov E=    -403.9276944     t=   809972.4
Qu     198668 E=     -399.3477726738 steps=  412 RMS= 0.88148E-03 Markov E=    -404.2475141     t=   809973.7
Qu     198669 E=     -394.0889223669 steps= 1041 RMS= 0.97577E-03 Markov E=    -404.2475141     t=   809978.2
Qu     198670 E=     -395.9274940906 steps=  502 RMS= 0.96818E-03 Markov E=    -404.2475141     t=   809979.9
Qu     198671 E=     -405.2522932091 steps=  641 RMS= 0.97932E-03 Markov E=    -404.2475141     t=   809982.4
Qu     198672 E=     -405.2523446474 steps=  376 RMS= 0.80590E-03 Markov E=    -405.2522932     t=   809983.5
Qu     198673 E=     -395.8672279418 steps=  653 RMS= 0.96144E-03 Markov E=    -405.2523446     t=   809986.0
Qu     198674 E=     -405.2522946697 steps=  489 RMS= 0.99840E-03 Markov E=    -405.2523446     t=   809987.6
Qu     198675 E=     -405.2523506640 steps=  509 RMS= 0.94908E-03 Markov E=    -405.2522947     t=   809989.3
Qu     198676 E=     -405.2523368307 steps=  455 RMS= 0.72887E-03 Markov E=    -405.2523507     t=   809990.8
Qu     198677 E=     -405.2523427918 steps=  442 RMS= 0.78610E-03 Markov E=    -405.2523368     t=   809992.2
Qu     198678 E=     -405.2523185741 steps=  410 RMS= 0.81696E-03 Markov E=    -405.2523428     t=   809993.5
Qu     198679 E=     -401.5476051377 steps=  375 RMS= 0.99368E-03 Markov E=    -405.2523186     t=   809994.6
Qu     198680 E=     -405.2523134368 steps=  475 RMS= 0.92510E-03 Markov E=    -405.2523186     t=   809996.1
Qu     198681 E=     -403.9684873559 steps=  680 RMS= 0.89643E-03 Markov E=    -405.2523134     t=   809998.8
Qu     198682 E=     -403.9684964718 steps=  492 RMS= 0.80417E-03 Markov E=    -403.9684874     t=   810000.4
Qu     198683 E=     -403.9684506448 steps=  374 RMS= 0.94167E-03 Markov E=    -403.9684965     t=   810001.5
Qu     198684 E=     -404.4415161434 steps=  426 RMS= 0.90202E-03 Markov E=    -403.9684506     t=   810002.9
Qu     198685 E=     -401.0818851494 steps=  761 RMS= 0.99586E-03 Markov E=    -404.4415161     t=   810005.9
Qu     198686 E=     -404.4415009479 steps=  450 RMS= 0.99689E-03 Markov E=    -404.4415161     t=   810007.4
Qu     198687 E=     -392.9645884199 steps=  515 RMS= 0.67369E-03 Markov E=    -404.4415009     t=   810009.2
Qu     198688 E=     -403.9684683265 steps=  619 RMS= 0.98221E-03 Markov E=    -404.4415009     t=   810011.5
Qu     198689 E=     -403.7055120538 steps=  790 RMS= 0.89259E-03 Markov E=    -403.9684683     t=   810014.8
Qu     198690 E=     -400.2254734320 steps=  500 RMS= 0.93935E-03 Markov E=    -403.7055121     t=   810016.5
Qu     198691 E=     -403.7055269203 steps=  662 RMS= 0.85120E-03 Markov E=    -403.7055121     t=   810019.0
Qu     198692 E=     -403.9684705482 steps=  375 RMS= 0.88274E-03 Markov E=    -403.7055269     t=   810020.1
Qu     198693 E=     -403.9684758586 steps=  468 RMS= 0.94109E-03 Markov E=    -403.9684705     t=   810021.7
Qu     198694 E=     -403.9684820391 steps=  436 RMS= 0.71208E-03 Markov E=    -403.9684759     t=   810023.0
Qu     198695 E=     2982.2458718857 steps= 1019 RMS= 0.58852E-03 Markov E=    -403.9684820     t=   810027.5
Qu     198696 E=     -397.6917688957 steps=  499 RMS= 0.98971E-03 Markov E=    -403.9684820     t=   810029.2
Qu     198697 E=     -403.9684778374 steps=  367 RMS= 0.85663E-03 Markov E=    -403.9684820     t=   810030.2
Qu     198698 E=     -403.9684803500 steps=  407 RMS= 0.88811E-03 Markov E=    -403.9684778     t=   810031.4
Qu     198699 E=     -403.7054873508 steps=  437 RMS= 0.94999E-03 Markov E=    -403.9684804     t=   810032.8
Qu     198700 E=     -403.7055228541 steps=  464 RMS= 0.87642E-03 Markov E=    -403.7054874     t=   810034.3
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     198701 E=     -400.2253995490 steps=  626 RMS= 0.88832E-03 Markov E=    -403.7055229     t=   810036.7
Qu     198702 E=     -403.3380600378 steps=  672 RMS= 0.93768E-03 Markov E=    -403.7055229     t=   810039.2
Qu     198703 E=     -405.2523331849 steps=  568 RMS= 0.64994E-03 Markov E=    -403.3380600     t=   810041.3
Qu     198704 E=     -393.5552407641 steps=  426 RMS= 0.86106E-03 Markov E=    -405.2523332     t=   810042.6
Qu     198705 E=     -404.8958673364 steps=  458 RMS= 0.85958E-03 Markov E=    -405.2523332     t=   810044.0
Qu     198706 E=     -388.0808975913 steps=  586 RMS= 0.99152E-03 Markov E=    -404.8958673     t=   810046.3
Qu     198707 E=     -404.8958453425 steps=  378 RMS= 0.99849E-03 Markov E=    -404.8958673     t=   810047.4
Qu     198708 E=     -401.6168114917 steps=  643 RMS= 0.88642E-03 Markov E=    -404.8958453     t=   810049.9
Qu     198709 E=     -404.8958969020 steps=  504 RMS= 0.79997E-03 Markov E=    -404.8958453     t=   810051.6
Qu     198710 E=     -388.5229091134 steps=  494 RMS= 0.94271E-03 Markov E=    -404.8958969     t=   810053.2
Qu     198711 E=     -403.4066299068 steps=  435 RMS= 0.92439E-03 Markov E=    -404.8958969     t=   810054.6
Qu     198712 E=     -404.8958810607 steps=  475 RMS= 0.83249E-03 Markov E=    -404.8958969     t=   810056.2
Qu     198713 E=     -396.7485043799 steps=  591 RMS= 0.99108E-03 Markov E=    -404.8958811     t=   810058.4
Qu     198714 E=     -404.8958888312 steps=  460 RMS= 0.96632E-03 Markov E=    -404.8958811     t=   810059.9
Qu     198715 E=     -396.7980855980 steps=  527 RMS= 0.80062E-03 Markov E=    -404.8958888     t=   810061.7
Qu     198716 E=     -404.8958512089 steps=  377 RMS= 0.89562E-03 Markov E=    -404.8958888     t=   810062.8
Qu     198717 E=     -404.9069742315 steps=  635 RMS= 0.88310E-03 Markov E=    -404.8958512     t=   810065.2
Qu     198718 E=     -404.8958890407 steps=  503 RMS= 0.96404E-03 Markov E=    -404.9069742     t=   810067.0
Qu     198719 E=     -396.1386982536 steps=  531 RMS= 0.89955E-03 Markov E=    -404.8958890     t=   810068.8
Qu     198720 E=     -404.8958379332 steps=  597 RMS= 0.99945E-03 Markov E=    -404.8958890     t=   810071.1
Qu     198721 E=     -400.6816591418 steps=  395 RMS= 0.95940E-03 Markov E=    -404.8958379     t=   810072.3
Qu     198722 E=     -404.8958308339 steps=  329 RMS= 0.99081E-03 Markov E=    -404.8958379     t=   810073.2
Qu     198723 E=     -404.8957813740 steps=  461 RMS= 0.90765E-03 Markov E=    -404.8958308     t=   810074.7
Qu     198724 E=     -398.5050838838 steps=  619 RMS= 0.86185E-03 Markov E=    -404.8957814     t=   810077.1
Qu     198725 E=     -400.3609028671 steps=  544 RMS= 0.77739E-03 Markov E=    -404.8957814     t=   810079.0
Qu     198726 E=     -404.8958352932 steps=  453 RMS= 0.92068E-03 Markov E=    -404.8957814     t=   810080.5
Qu     198727 E=     -404.8958721492 steps=  632 RMS= 0.65952E-03 Markov E=    -404.8958353     t=   810082.9
Qu     198728 E=     -404.8958484446 steps=  468 RMS= 0.89563E-03 Markov E=    -404.8958721     t=   810084.4
Qu     198729 E=     -404.8958724488 steps=  518 RMS= 0.81839E-03 Markov E=    -404.8958484     t=   810086.2
Qu     198730 E=     -391.1689554547 steps=  812 RMS= 0.74720E-03 Markov E=    -404.8958724     t=   810089.5
Qu     198731 E=     -404.8958679316 steps=  457 RMS= 0.85790E-03 Markov E=    -404.8958724     t=   810091.0
Qu     198732 E=     -376.1849382330 steps=  881 RMS= 0.96292E-03 Markov E=    -404.8958679     t=   810094.7
Qu     198733 E=     -404.8958573725 steps=  399 RMS= 0.89312E-03 Markov E=    -404.8958679     t=   810095.9
Qu     198734 E=     -404.8958977331 steps=  463 RMS= 0.99284E-03 Markov E=    -404.8958574     t=   810097.4
Qu     198735 E=     -395.7607440953 steps=  553 RMS= 0.95254E-03 Markov E=    -404.8958977     t=   810099.4
Qu     198736 E=     -404.8958457250 steps=  430 RMS= 0.81928E-03 Markov E=    -404.8958977     t=   810100.8
Qu     198737 E=     -402.7040460308 steps=  758 RMS= 0.94343E-03 Markov E=    -404.8958457     t=   810103.9
Qu     198738 E=     -402.7040788851 steps=  616 RMS= 0.98241E-03 Markov E=    -402.7040460     t=   810106.2
Qu     198739 E=     -397.6131014625 steps=  653 RMS= 0.99375E-03 Markov E=    -402.7040789     t=   810108.8
Qu     198740 E=     -402.7040796811 steps=  560 RMS= 0.90110E-03 Markov E=    -402.7040789     t=   810110.8
Qu     198741 E=     -401.2431918209 steps=  414 RMS= 0.95272E-03 Markov E=    -402.7040797     t=   810112.1
Qu     198742 E=     -401.1459408399 steps=  480 RMS= 0.92842E-03 Markov E=    -401.2431918     t=   810113.7
Qu     198743 E=     -401.1458935672 steps=  533 RMS= 0.98816E-03 Markov E=    -401.1459408     t=   810115.7
Qu     198744 E=     -401.2432137223 steps=  460 RMS= 0.99746E-03 Markov E=    -401.1458936     t=   810117.2
Qu     198745 E=     -395.0011072965 steps=  397 RMS= 0.87281E-03 Markov E=    -401.2432137     t=   810118.3
Qu     198746 E=     -395.5262562337 steps=  592 RMS= 0.98462E-03 Markov E=    -401.2432137     t=   810120.5
Qu     198747 E=     -401.2431831501 steps=  420 RMS= 0.85254E-03 Markov E=    -401.2432137     t=   810121.8
Qu     198748 E=     -394.5437898454 steps=  471 RMS= 0.78151E-03 Markov E=    -401.2431832     t=   810123.4
Qu     198749 E=     -390.4850301260 steps=  648 RMS= 0.97151E-03 Markov E=    -394.5437898     t=   810125.9
Qu     198750 E=     -396.0280970740 steps=  684 RMS= 0.80323E-03 Markov E=    -394.5437898     t=   810128.5
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     198751 E=     -390.6135427563 steps=  564 RMS= 0.85680E-03 Markov E=    -396.0280971     t=   810130.6
Qu     198752 E=     -395.5591453497 steps=  507 RMS= 0.98402E-03 Markov E=    -396.0280971     t=   810132.3
Qu     198753 E=     -398.0901798712 steps=  750 RMS= 0.98826E-03 Markov E=    -395.5591453     t=   810135.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198754  did not converge
Qu     198754 E=   706003.6557800106 steps= 6736 RMS= 0.71639E-02 Markov E=    -398.0901799     t=   810171.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198755  did not converge
Qu     198755 E=   431834.8846161272 steps= 6579 RMS= 0.40169E-02 Markov E=    -398.0901799     t=   810206.5
Qu     198756 E=     -398.0848315488 steps=  641 RMS= 0.71958E-03 Markov E=    -398.0901799     t=   810209.0
Qu     198757 E=     -396.8920398962 steps=  486 RMS= 0.97896E-03 Markov E=    -398.0848315     t=   810210.6
Qu     198758 E=     -388.3258218368 steps=  582 RMS= 0.90892E-03 Markov E=    -398.0848315     t=   810212.7
WARNING - Quench  198759  did not converge
Qu     198759 E=  1025527.1934011110 steps=10000 RMS= 0.96178     Markov E=    -398.0848315     t=   810267.4
Qu     198760 E=     -398.0762381686 steps=  755 RMS= 0.62927E-03 Markov E=    -398.0848315     t=   810270.5
Qu     198761 E=     -398.0847614655 steps=  393 RMS= 0.87831E-03 Markov E=    -398.0762382     t=   810271.6
Qu     198762 E=     -396.8920398955 steps=  508 RMS= 0.92120E-03 Markov E=    -398.0847615     t=   810273.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198763  did not converge
Qu     198763 E=   993639.9360425514 steps= 8828 RMS= 0.41001E-01 Markov E=    -398.0847615     t=   810321.1
Qu     198764 E=     2096.4263968109 steps=  702 RMS= 0.83987E-03 Markov E=    -398.0847615     t=   810323.8
Qu     198765 E=     -398.0847707997 steps=  408 RMS= 0.84832E-03 Markov E=    -398.0847615     t=   810325.1
Qu     198766 E=     -396.7986591478 steps=  595 RMS= 0.87736E-03 Markov E=    -398.0847708     t=   810327.2
Qu     198767 E=     -396.7986412025 steps=  558 RMS= 0.88724E-03 Markov E=    -396.7986591     t=   810329.3
Qu     198768 E=     -398.0735699227 steps=  680 RMS= 0.92074E-03 Markov E=    -396.7986412     t=   810331.9
Qu     198769 E=     -398.0848637569 steps=  641 RMS= 0.73852E-03 Markov E=    -398.0735699     t=   810334.3
Qu     198770 E=     -397.5788211319 steps=  488 RMS= 0.89391E-03 Markov E=    -398.0848638     t=   810335.9
WARNING - Quench  198771  did not converge
Qu     198771 E=  1019008.4101707890 steps=10000 RMS= 0.54888E-01 Markov E=    -397.5788211     t=   810390.5
Qu     198772 E=     -397.5787028257 steps=  366 RMS= 0.96243E-03 Markov E=    -397.5788211     t=   810391.6
Qu     198773 E=     -394.8447070053 steps=  746 RMS= 0.78165E-03 Markov E=    -397.5787028     t=   810394.6
Qu     198774 E=     -398.0848774312 steps=  595 RMS= 0.85246E-03 Markov E=    -397.5787028     t=   810396.8
Qu     198775 E=     -382.5648272329 steps=  723 RMS= 0.89571E-03 Markov E=    -398.0848774     t=   810399.6
Qu     198776 E=     -402.4838844881 steps=  510 RMS= 0.96222E-03 Markov E=    -398.0848774     t=   810401.3
Qu     198777 E=     -402.4838907414 steps=  778 RMS= 0.60488E-03 Markov E=    -402.4838845     t=   810404.5
Qu     198778 E=     2972.8540958434 steps=  621 RMS= 0.93491E-03 Markov E=    -402.4838907     t=   810406.9
Qu     198779 E=     -402.4838579653 steps=  403 RMS= 0.93273E-03 Markov E=    -402.4838907     t=   810408.2
Qu     198780 E=     -402.4838954600 steps=  402 RMS= 0.98935E-03 Markov E=    -402.4838580     t=   810409.4
Qu     198781 E=     -399.1836399129 steps=  446 RMS= 0.99708E-03 Markov E=    -402.4838955     t=   810410.8
Qu     198782 E=     -400.2184166928 steps=  600 RMS= 0.89832E-03 Markov E=    -402.4838955     t=   810413.1
Qu     198783 E=     -402.4838790693 steps=  454 RMS= 0.80971E-03 Markov E=    -402.4838955     t=   810414.5
Qu     198784 E=     -402.4838644419 steps=  409 RMS= 0.94753E-03 Markov E=    -402.4838791     t=   810415.7
Qu     198785 E=     -402.4838802776 steps=  414 RMS= 0.95270E-03 Markov E=    -402.4838644     t=   810417.0
Qu     198786 E=     -386.0025495688 steps=  795 RMS= 0.88075E-03 Markov E=    -402.4838803     t=   810420.3
Qu     198787 E=     -400.2183925377 steps=  580 RMS= 0.99461E-03 Markov E=    -402.4838803     t=   810422.4
Qu     198788 E=     -388.4675488794 steps=  622 RMS= 0.82856E-03 Markov E=    -402.4838803     t=   810424.7
Qu     198789 E=     -403.7143918454 steps=  649 RMS= 0.83651E-03 Markov E=    -402.4838803     t=   810427.3
Qu     198790 E=     -403.0029789118 steps=  719 RMS= 0.91193E-03 Markov E=    -403.7143918     t=   810430.1
Qu     198791 E=     -392.6864270289 steps=  719 RMS= 0.70483E-03 Markov E=    -403.7143918     t=   810433.0
Qu     198792 E=     -400.2840711451 steps=  449 RMS= 0.97375E-03 Markov E=    -403.7143918     t=   810434.4
Qu     198793 E=     -401.9148381885 steps=  418 RMS= 0.90171E-03 Markov E=    -403.7143918     t=   810435.7
Qu     198794 E=     -393.3185107427 steps=  832 RMS= 0.80398E-03 Markov E=    -403.7143918     t=   810439.2
Qu     198795 E=     -398.9609360266 steps=  459 RMS= 0.84806E-03 Markov E=    -403.7143918     t=   810440.6
Qu     198796 E=     -397.4384102890 steps=  446 RMS= 0.75857E-03 Markov E=    -403.7143918     t=   810442.0
Qu     198797 E=     -402.6775924554 steps=  400 RMS= 0.97844E-03 Markov E=    -403.7143918     t=   810443.2
Qu     198798 E=     -402.9106931281 steps=  633 RMS= 0.98975E-03 Markov E=    -402.6775925     t=   810445.7
Qu     198799 E=     -399.3458846172 steps=  588 RMS= 0.52894E-03 Markov E=    -402.9106931     t=   810447.8
Qu     198800 E=     -399.3458113228 steps=  390 RMS= 0.92825E-03 Markov E=    -402.9106931     t=   810449.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     198801 E=     -403.8887947192 steps=  474 RMS= 0.73594E-03 Markov E=    -402.9106931     t=   810450.6
Qu     198802 E=     -400.8331482958 steps=  508 RMS= 0.96285E-03 Markov E=    -403.8887947     t=   810452.3
Qu     198803 E=     -404.9011385810 steps=  547 RMS= 0.86252E-03 Markov E=    -400.8331483     t=   810454.3
Qu     198804 E=     -404.9011424269 steps=  395 RMS= 0.83271E-03 Markov E=    -404.9011386     t=   810455.5
Qu     198805 E=     -401.8554372044 steps=  455 RMS= 0.96299E-03 Markov E=    -404.9011424     t=   810457.0
Qu     198806 E=     -402.1345088870 steps=  756 RMS= 0.82150E-03 Markov E=    -404.9011424     t=   810460.1
Qu     198807 E=     -402.1345409812 steps=  400 RMS= 0.90451E-03 Markov E=    -402.1345089     t=   810461.3
Qu     198808 E=     -396.7543903908 steps=  451 RMS= 0.83685E-03 Markov E=    -402.1345410     t=   810462.7
Qu     198809 E=     -401.2458553642 steps=  453 RMS= 0.87650E-03 Markov E=    -402.1345410     t=   810464.2
Qu     198810 E=     -395.0642915694 steps= 1051 RMS= 0.55492E-03 Markov E=    -402.1345410     t=   810468.8
Qu     198811 E=     -387.1784227704 steps=  612 RMS= 0.94874E-03 Markov E=    -402.1345410     t=   810471.1
Qu     198812 E=     -402.3281540749 steps=  708 RMS= 0.84259E-03 Markov E=    -402.1345410     t=   810474.0
Qu     198813 E=     -398.5142132235 steps=  425 RMS= 0.95657E-03 Markov E=    -402.3281541     t=   810475.3
Qu     198814 E=     -396.1777069708 steps=  713 RMS= 0.68870E-03 Markov E=    -402.3281541     t=   810478.2
Qu     198815 E=     -400.5604109410 steps=  391 RMS= 0.96535E-03 Markov E=    -402.3281541     t=   810479.3
Qu     198816 E=     -401.1885547533 steps=  472 RMS= 0.98215E-03 Markov E=    -400.5604109     t=   810480.9
Qu     198817 E=     -405.4537027636 steps=  499 RMS= 0.90249E-03 Markov E=    -401.1885548     t=   810482.6
Qu     198818 E=     -405.0775592265 steps=  380 RMS= 0.98184E-03 Markov E=    -405.4537028     t=   810483.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198819  did not converge
Qu     198819 E=   557877.6873665390 steps= 7432 RMS= 0.25031E-01 Markov E=    -405.4537028     t=   810524.8
Qu     198820 E=     -405.0775814565 steps=  419 RMS= 0.83624E-03 Markov E=    -405.4537028     t=   810526.1
Qu     198821 E=     -394.4708752952 steps=  681 RMS= 0.97421E-03 Markov E=    -405.0775815     t=   810528.8
Qu     198822 E=     2075.1489438630 steps=  883 RMS= 0.63053E-03 Markov E=    -405.0775815     t=   810532.5
Qu     198823 E=     -405.0775709455 steps=  369 RMS= 0.84863E-03 Markov E=    -405.0775815     t=   810533.6
Qu     198824 E=     -405.5567179334 steps=  463 RMS= 0.93586E-03 Markov E=    -405.0775709     t=   810535.1
Qu     198825 E=     -403.3502645961 steps=  350 RMS= 0.96348E-03 Markov E=    -405.5567179     t=   810536.1
Qu     198826 E=     2080.7382747414 steps= 1092 RMS= 0.77178E-03 Markov E=    -403.3502646     t=   810541.0
Qu     198827 E=     -404.9295407441 steps=  447 RMS= 0.94658E-03 Markov E=    -403.3502646     t=   810542.4
Qu     198828 E=     -400.7450525806 steps=  600 RMS= 0.85039E-03 Markov E=    -404.9295407     t=   810544.8
Qu     198829 E=     -404.9295869084 steps=  462 RMS= 0.89175E-03 Markov E=    -404.9295407     t=   810546.3
Qu     198830 E=     -397.9453351986 steps=  720 RMS= 0.94367E-03 Markov E=    -404.9295869     t=   810549.2
Qu     198831 E=     -404.9295506180 steps=  628 RMS= 0.93602E-03 Markov E=    -404.9295869     t=   810551.6
Qu     198832 E=     -404.9295563115 steps=  481 RMS= 0.90987E-03 Markov E=    -404.9295506     t=   810553.2
Qu     198833 E=     -404.3366404826 steps=  629 RMS= 0.77245E-03 Markov E=    -404.9295563     t=   810555.6
Qu     198834 E=     -400.7395950227 steps=  601 RMS= 0.80967E-03 Markov E=    -404.3366405     t=   810557.9
Qu     198835 E=     -396.6036689804 steps=  463 RMS= 0.86188E-03 Markov E=    -404.3366405     t=   810559.3
Qu     198836 E=     2105.2412042073 steps=  610 RMS= 0.98507E-03 Markov E=    -404.3366405     t=   810561.6
Qu     198837 E=     -396.5136886259 steps=  500 RMS= 0.92591E-03 Markov E=    -404.3366405     t=   810563.2
Qu     198838 E=     -398.2184523624 steps=  521 RMS= 0.93427E-03 Markov E=    -404.3366405     t=   810565.0
Qu     198839 E=     -407.5326806027 steps=  426 RMS= 0.95084E-03 Markov E=    -404.3366405     t=   810566.4
Qu     198840 E=     -405.5525863770 steps=  379 RMS= 0.88971E-03 Markov E=    -407.5326806     t=   810567.5
Qu     198841 E=     -399.6283040336 steps=  397 RMS= 0.97517E-03 Markov E=    -407.5326806     t=   810568.6
Qu     198842 E=     -387.6042451118 steps=  933 RMS= 0.69871E-03 Markov E=    -407.5326806     t=   810572.6
Qu     198843 E=     -409.6056372807 steps=  621 RMS= 0.97913E-03 Markov E=    -407.5326806     t=   810575.0
Qu     198844 E=     -394.4914969264 steps=  478 RMS= 0.99097E-03 Markov E=    -409.6056373     t=   810576.5
Qu     198845 E=     -405.9813238191 steps=  403 RMS= 0.90166E-03 Markov E=    -409.6056373     t=   810577.7
Qu     198846 E=     -385.4247901296 steps=  773 RMS= 0.97727E-03 Markov E=    -409.6056373     t=   810580.8
Qu     198847 E=     -405.9813250653 steps=  402 RMS= 0.91057E-03 Markov E=    -409.6056373     t=   810582.0
Qu     198848 E=     -409.6056326578 steps=  394 RMS= 0.90774E-03 Markov E=    -409.6056373     t=   810583.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198849  did not converge
Qu     198849 E=   413677.0789921770 steps= 9908 RMS= 0.27465E-02 Markov E=    -409.6056327     t=   810637.7
Qu     198850 E=     -391.7339704347 steps=  486 RMS= 0.66412E-03 Markov E=    -409.6056327     t=   810639.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     198851 E=     -394.0633437589 steps=  639 RMS= 0.70547E-03 Markov E=    -409.6056327     t=   810641.8
WARNING - Quench  198852  did not converge
Qu     198852 E=   431824.8623770790 steps=10000 RMS=  2.3706     Markov E=    -409.6056327     t=   810696.6
Qu     198853 E=     -386.9309042690 steps=  749 RMS= 0.98655E-03 Markov E=    -409.6056327     t=   810699.5
Qu     198854 E=     -408.9639246728 steps=  671 RMS= 0.86613E-03 Markov E=    -409.6056327     t=   810702.1
Qu     198855 E=     -409.6056152595 steps=  298 RMS= 0.93743E-03 Markov E=    -409.6056327     t=   810702.9
Qu     198856 E=     -405.9813406977 steps=  575 RMS= 0.81437E-03 Markov E=    -409.6056153     t=   810705.1
Qu     198857 E=     -410.9858458852 steps=  640 RMS= 0.94771E-03 Markov E=    -409.6056153     t=   810707.5
Qu     198858 E=     -407.2536332917 steps=  501 RMS= 0.93319E-03 Markov E=    -410.9858459     t=   810709.2
Qu     198859 E=     -408.8629956640 steps=  407 RMS= 0.91657E-03 Markov E=    -410.9858459     t=   810710.5
Qu     198860 E=     -379.0880885815 steps=  710 RMS= 0.93465E-03 Markov E=    -410.9858459     t=   810713.2
Qu     198861 E=     -406.9066069392 steps=  507 RMS= 0.85761E-03 Markov E=    -410.9858459     t=   810714.9
Qu     198862 E=     -410.9858268321 steps=  289 RMS= 0.94670E-03 Markov E=    -410.9858459     t=   810715.7
Qu     198863 E=     -404.8223026584 steps=  669 RMS= 0.96641E-03 Markov E=    -410.9858268     t=   810718.2
Qu     198864 E=     -406.0840361173 steps=  472 RMS= 0.84648E-03 Markov E=    -410.9858268     t=   810719.8
Qu     198865 E=     -406.5835815412 steps=  462 RMS= 0.97286E-03 Markov E=    -410.9858268     t=   810721.3
Qu     198866 E=     -410.9858306416 steps=  504 RMS= 0.84718E-03 Markov E=    -410.9858268     t=   810723.0
Qu     198867 E=     -400.1038553083 steps=  908 RMS= 0.75177E-03 Markov E=    -410.9858306     t=   810726.7
Qu     198868 E=     -410.9858379278 steps=  480 RMS= 0.96079E-03 Markov E=    -410.9858306     t=   810728.3
Qu     198869 E=     -401.9175297348 steps=  385 RMS= 0.98407E-03 Markov E=    -410.9858379     t=   810729.4
Qu     198870 E=     -410.9858344130 steps=  387 RMS= 0.81044E-03 Markov E=    -410.9858379     t=   810730.6
Qu     198871 E=     -410.9858478686 steps=  377 RMS= 0.60026E-03 Markov E=    -410.9858344     t=   810731.7
Qu     198872 E=     -407.2510542978 steps=  802 RMS= 0.70050E-03 Markov E=    -410.9858479     t=   810735.0
Qu     198873 E=     -402.1856533970 steps=  748 RMS= 0.97269E-03 Markov E=    -410.9858479     t=   810738.0
Qu     198874 E=     -388.5163604320 steps=  521 RMS= 0.98661E-03 Markov E=    -410.9858479     t=   810739.8
Qu     198875 E=     -410.9858341959 steps=  446 RMS= 0.96750E-03 Markov E=    -410.9858479     t=   810741.2
Qu     198876 E=     -391.1154812469 steps= 1135 RMS= 0.93357E-03 Markov E=    -410.9858342     t=   810746.1
Qu     198877 E=     -395.4838801410 steps=  632 RMS= 0.86492E-03 Markov E=    -410.9858342     t=   810748.5
Qu     198878 E=     -410.9858291446 steps=  368 RMS= 0.96719E-03 Markov E=    -410.9858342     t=   810749.5
Qu     198879 E=     -401.4444348216 steps=  898 RMS= 0.98811E-03 Markov E=    -410.9858291     t=   810753.3
Qu     198880 E=     -388.9769249782 steps=  690 RMS= 0.78732E-03 Markov E=    -410.9858291     t=   810755.9
Qu     198881 E=     -405.7082774257 steps=  612 RMS= 0.95534E-03 Markov E=    -410.9858291     t=   810758.2
Qu     198882 E=     -407.2536394882 steps=  458 RMS= 0.75664E-03 Markov E=    -410.9858291     t=   810759.6
Qu     198883 E=     -410.5617998679 steps=  667 RMS= 0.85740E-03 Markov E=    -410.9858291     t=   810762.2
Qu     198884 E=     -410.5617890234 steps=  362 RMS= 0.96654E-03 Markov E=    -410.5617999     t=   810763.2
Qu     198885 E=     -410.5617854559 steps=  361 RMS= 0.90174E-03 Markov E=    -410.5617890     t=   810764.3
Qu     198886 E=     -410.4965245903 steps=  368 RMS= 0.90698E-03 Markov E=    -410.5617855     t=   810765.3
Qu     198887 E=     -389.6240952068 steps=  558 RMS= 0.78183E-03 Markov E=    -410.4965246     t=   810767.3
Qu     198888 E=     -410.4965292505 steps=  454 RMS= 0.83561E-03 Markov E=    -410.4965246     t=   810768.8
Qu     198889 E=     -400.4952345992 steps=  429 RMS= 0.91663E-03 Markov E=    -410.4965293     t=   810770.1
Qu     198890 E=     -395.5903151154 steps=  774 RMS= 0.88953E-03 Markov E=    -410.4965293     t=   810773.1
Qu     198891 E=     -410.4965199169 steps=  405 RMS= 0.75184E-03 Markov E=    -410.4965293     t=   810774.3
Qu     198892 E=     -410.4965304962 steps=  371 RMS= 0.91293E-03 Markov E=    -410.4965199     t=   810775.4
Qu     198893 E=     -405.8451010472 steps=  445 RMS= 0.94168E-03 Markov E=    -410.4965305     t=   810776.8
Qu     198894 E=     -409.7022302841 steps=  416 RMS= 0.97454E-03 Markov E=    -410.4965305     t=   810778.0
Qu     198895 E=     -409.7022296099 steps=  438 RMS= 0.99864E-03 Markov E=    -409.7022303     t=   810779.4
Qu     198896 E=     -409.7022299968 steps=  486 RMS= 0.96186E-03 Markov E=    -409.7022296     t=   810781.0
Qu     198897 E=     -392.7215970717 steps=  637 RMS= 0.88296E-03 Markov E=    -409.7022300     t=   810783.4
Qu     198898 E=     -409.7508111400 steps=  384 RMS= 0.98281E-03 Markov E=    -409.7022300     t=   810784.5
Qu     198899 E=   148495.6188041702 steps= 4295 RMS= 0.79947E-03 Markov E=    -409.7508111     t=   810806.8
Qu     198900 E=     -399.7222081635 steps=  649 RMS= 0.98636E-03 Markov E=    -409.7508111     t=   810809.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     198901 E=     -396.5170272238 steps=  567 RMS= 0.83919E-03 Markov E=    -409.7508111     t=   810811.3
Qu     198902 E=     -407.6604195998 steps=  640 RMS= 0.81134E-03 Markov E=    -409.7508111     t=   810813.8
Qu     198903 E=     -403.1372090957 steps=  446 RMS= 0.96608E-03 Markov E=    -409.7508111     t=   810815.2
Qu     198904 E=     -391.7535129168 steps=  722 RMS= 0.85823E-03 Markov E=    -409.7508111     t=   810818.1
Qu     198905 E=     -396.0935196657 steps=  531 RMS= 0.96699E-03 Markov E=    -409.7508111     t=   810820.0
Qu     198906 E=     -401.9813580376 steps=  659 RMS= 0.98653E-03 Markov E=    -409.7508111     t=   810822.5
Qu     198907 E=     -405.9797125056 steps=  689 RMS= 0.95592E-03 Markov E=    -409.7508111     t=   810825.3
Qu     198908 E=     -387.9514314708 steps=  464 RMS= 0.95166E-03 Markov E=    -409.7508111     t=   810826.7
Qu     198909 E=     -389.1068253777 steps=  499 RMS= 0.96783E-03 Markov E=    -409.7508111     t=   810828.4
Qu     198910 E=     -394.1752215830 steps=  680 RMS= 0.79740E-03 Markov E=    -409.7508111     t=   810831.0
Qu     198911 E=     -393.1093370047 steps=  646 RMS= 0.79661E-03 Markov E=    -409.7508111     t=   810833.4
Qu     198912 E=     -386.8598432266 steps=  944 RMS= 0.74703E-03 Markov E=    -409.7508111     t=   810837.5
Qu     198913 E=     -402.0648298047 steps=  459 RMS= 0.95458E-03 Markov E=    -409.7508111     t=   810838.9
Qu     198914 E=     -403.1371611619 steps=  445 RMS= 0.84045E-03 Markov E=    -409.7508111     t=   810840.3
Qu     198915 E=     -383.4246054408 steps=  512 RMS= 0.95214E-03 Markov E=    -409.7508111     t=   810842.0
Qu     198916 E=     -406.0323493922 steps=  412 RMS= 0.82690E-03 Markov E=    -409.7508111     t=   810843.3
Qu     198917 E=     -401.9753270344 steps=  318 RMS= 0.95055E-03 Markov E=    -406.0323494     t=   810844.1
Qu     198918 E=     -398.5325115606 steps=  633 RMS= 0.66139E-03 Markov E=    -406.0323494     t=   810846.5
Qu     198919 E=     -390.1107460616 steps=  353 RMS= 0.88006E-03 Markov E=    -406.0323494     t=   810847.5
Qu     198920 E=     -404.8208531128 steps=  610 RMS= 0.90787E-03 Markov E=    -406.0323494     t=   810849.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198921  did not converge
Qu     198921 E=   148770.6109785862 steps= 4823 RMS= 0.17459E-02 Markov E=    -406.0323494     t=   810874.7
Qu     198922 E=     -394.2035510002 steps=  565 RMS= 0.92163E-03 Markov E=    -406.0323494     t=   810876.7
Qu     198923 E=     -400.0921253422 steps=  641 RMS= 0.79113E-03 Markov E=    -406.0323494     t=   810879.2
Qu     198924 E=     -403.1515941407 steps=  378 RMS= 0.92460E-03 Markov E=    -406.0323494     t=   810880.3
Qu     198925 E=     -403.1516183187 steps=  503 RMS= 0.80766E-03 Markov E=    -406.0323494     t=   810882.0
Qu     198926 E=     -398.3546937142 steps=  648 RMS= 0.86296E-03 Markov E=    -406.0323494     t=   810884.4
Qu     198927 E=     2969.7071376793 steps=  694 RMS= 0.97156E-03 Markov E=    -406.0323494     t=   810887.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198928  did not converge
Qu     198928 E=   413677.2637044399 steps= 9088 RMS= 0.10594E-01 Markov E=    -406.0323494     t=   810936.2
WARNING - Quench  198929  did not converge
Qu     198929 E=  1434153.6068938580 steps=10000 RMS=  1.4617     Markov E=    -406.0323494     t=   810990.8
Qu     198930 E=     -401.8957424535 steps=  492 RMS= 0.84115E-03 Markov E=    -406.0323494     t=   810992.5
Qu     198931 E=     -406.0323514270 steps=  370 RMS= 0.98482E-03 Markov E=    -406.0323494     t=   810993.6
Qu     198932 E=     2980.2833313481 steps=  973 RMS= 0.86400E-03 Markov E=    -406.0323514     t=   810997.7
Qu     198933 E=     -403.1516261046 steps=  445 RMS= 0.96396E-03 Markov E=    -406.0323514     t=   810999.1
Qu     198934 E=     -390.0068154744 steps=  829 RMS= 0.86143E-03 Markov E=    -406.0323514     t=   811002.5
Qu     198935 E=     -389.5434971789 steps=  760 RMS= 0.95895E-03 Markov E=    -406.0323514     t=   811005.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198936  did not converge
Qu     198936 E=   557866.7213990332 steps= 5855 RMS= 0.17998E-01 Markov E=    -406.0323514     t=   811038.0
Qu     198937 E=     -394.5841931543 steps=  744 RMS= 0.86145E-03 Markov E=    -406.0323514     t=   811041.0
Qu     198938 E=     -405.6185754132 steps=  608 RMS= 0.92062E-03 Markov E=    -406.0323514     t=   811043.2
Qu     198939 E=     -406.0323526557 steps=  629 RMS= 0.96825E-03 Markov E=    -405.6185754     t=   811045.6
Qu     198940 E=     -406.0323584618 steps=  472 RMS= 0.98326E-03 Markov E=    -406.0323527     t=   811047.2
Qu     198941 E=     -392.0850371036 steps=  662 RMS= 0.97690E-03 Markov E=    -406.0323585     t=   811049.7
Qu     198942 E=     -405.7303745622 steps=  470 RMS= 0.82117E-03 Markov E=    -406.0323585     t=   811051.2
Qu     198943 E=     -398.3411909838 steps=  666 RMS= 0.74095E-03 Markov E=    -405.7303746     t=   811053.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198944  did not converge
Qu     198944 E=   419755.4368009395 steps= 6145 RMS= 0.13323E-01 Markov E=    -405.7303746     t=   811087.0
Qu     198945 E=     -405.0827242498 steps=  440 RMS= 0.96557E-03 Markov E=    -405.7303746     t=   811088.4
Qu     198946 E=     -395.5049066725 steps=  469 RMS= 0.81062E-03 Markov E=    -405.7303746     t=   811089.9
Qu     198947 E=     -405.7303600128 steps=  384 RMS= 0.91550E-03 Markov E=    -405.7303746     t=   811091.0
Qu     198948 E=     -407.4435136373 steps=  414 RMS= 0.88886E-03 Markov E=    -405.7303600     t=   811092.2
Qu     198949 E=     -407.4434723837 steps=  401 RMS= 0.69395E-03 Markov E=    -407.4435136     t=   811093.4
Qu     198950 E=     -401.1493228073 steps=  601 RMS= 0.98136E-03 Markov E=    -407.4434724     t=   811095.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     198951 E=     -377.7026795704 steps=  912 RMS= 0.64567E-03 Markov E=    -407.4434724     t=   811099.1
Qu     198952 E=     -403.3535567063 steps=  502 RMS= 0.85178E-03 Markov E=    -407.4434724     t=   811100.8
Qu     198953 E=     -396.8364298201 steps=  719 RMS= 0.90443E-03 Markov E=    -407.4434724     t=   811103.6
Qu     198954 E=     -402.3584393649 steps=  519 RMS= 0.80761E-03 Markov E=    -407.4434724     t=   811105.4
Qu     198955 E=     -402.2405843476 steps=  649 RMS= 0.95269E-03 Markov E=    -407.4434724     t=   811107.9
Qu     198956 E=     -398.3140914184 steps=  479 RMS= 0.95273E-03 Markov E=    -407.4434724     t=   811109.5
Qu     198957 E=     -401.0043359412 steps=  879 RMS= 0.87570E-03 Markov E=    -407.4434724     t=   811113.1
Qu     198958 E=     -407.4434849881 steps=  641 RMS= 0.77061E-03 Markov E=    -407.4434724     t=   811115.6
Qu     198959 E=     -397.8779481226 steps= 1087 RMS= 0.94408E-03 Markov E=    -407.4434850     t=   811120.4
Qu     198960 E=     -408.2363619761 steps=  496 RMS= 0.76211E-03 Markov E=    -407.4434850     t=   811122.1
Qu     198961 E=     -408.2363494619 steps=  439 RMS= 0.85350E-03 Markov E=    -408.2363620     t=   811123.4
Qu     198962 E=     -395.9925956783 steps=  603 RMS= 0.94698E-03 Markov E=    -408.2363495     t=   811125.7
WARNING - Quench  198963  did not converge
Qu     198963 E=   604928.5599918542 steps=10000 RMS= 0.82116     Markov E=    -408.2363495     t=   811180.6
Qu     198964 E=     -403.8298785116 steps=  837 RMS= 0.77582E-03 Markov E=    -408.2363495     t=   811184.1
Qu     198965 E=     -397.1448462660 steps=  545 RMS= 0.78861E-03 Markov E=    -408.2363495     t=   811186.0
Qu     198966 E=     -396.1559853416 steps=  990 RMS= 0.92954E-03 Markov E=    -408.2363495     t=   811190.3
Qu     198967 E=     -402.0794732396 steps=  746 RMS= 0.82807E-03 Markov E=    -408.2363495     t=   811193.3
Qu     198968 E=     -396.2233051854 steps=  831 RMS= 0.78731E-03 Markov E=    -408.2363495     t=   811196.8
Qu     198969 E=     -397.4848093347 steps=  561 RMS= 0.94447E-03 Markov E=    -408.2363495     t=   811198.9
Qu     198970 E=     -402.0795013410 steps=  642 RMS= 0.84346E-03 Markov E=    -408.2363495     t=   811201.3
Qu     198971 E=     -399.1092592414 steps=  563 RMS= 0.93932E-03 Markov E=    -402.0795013     t=   811203.3
Qu     198972 E=     -408.2363226454 steps=  774 RMS= 0.82998E-03 Markov E=    -402.0795013     t=   811206.5
Qu     198973 E=     -385.4800342740 steps=  849 RMS= 0.46995E-03 Markov E=    -408.2363226     t=   811209.9
Qu     198974 E=     -405.4628927012 steps=  643 RMS= 0.81352E-03 Markov E=    -408.2363226     t=   811212.4
Qu     198975 E=     -404.6297892459 steps=  631 RMS= 0.85479E-03 Markov E=    -408.2363226     t=   811214.8
Qu     198976 E=     -403.7350293936 steps=  587 RMS= 0.89733E-03 Markov E=    -408.2363226     t=   811217.0
Qu     198977 E=     -412.2043136785 steps=  637 RMS= 0.86164E-03 Markov E=    -408.2363226     t=   811219.5
Qu     198978 E=     -396.4931816967 steps=  744 RMS= 0.97809E-03 Markov E=    -412.2043137     t=   811222.4
Qu     198979 E=     -395.5475596123 steps=  786 RMS= 0.94881E-03 Markov E=    -412.2043137     t=   811225.6
Qu     198980 E=     -388.2730288554 steps=  696 RMS= 0.99273E-03 Markov E=    -412.2043137     t=   811228.2
Qu     198981 E=     -412.2043257452 steps=  703 RMS= 0.83015E-03 Markov E=    -412.2043137     t=   811230.9
Qu     198982 E=     -405.3930240327 steps=  616 RMS= 0.73150E-03 Markov E=    -412.2043257     t=   811233.2
Qu     198983 E=     -403.1226585420 steps=  593 RMS= 0.99257E-03 Markov E=    -412.2043257     t=   811235.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198984  did not converge
Qu     198984 E=   147665.4478626200 steps= 4845 RMS= 0.17575E-02 Markov E=    -412.2043257     t=   811260.9
Qu     198985 E=     -412.2043022782 steps=  349 RMS= 0.89717E-03 Markov E=    -412.2043257     t=   811261.9
Qu     198986 E=     -399.5438924657 steps=  699 RMS= 0.70448E-03 Markov E=    -412.2043023     t=   811264.7
Qu     198987 E=     -412.2043157136 steps=  572 RMS= 0.96194E-03 Markov E=    -412.2043023     t=   811266.8
Qu     198988 E=     -394.7810085591 steps=  673 RMS= 0.96416E-03 Markov E=    -412.2043157     t=   811269.4
Qu     198989 E=     -404.3448623828 steps=  447 RMS= 0.92668E-03 Markov E=    -412.2043157     t=   811270.8
Qu     198990 E=     -380.1046106546 steps=  894 RMS= 0.85731E-03 Markov E=    -412.2043157     t=   811274.5
Qu     198991 E=     -402.8232406143 steps=  560 RMS= 0.75691E-03 Markov E=    -412.2043157     t=   811276.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198992  did not converge
Qu     198992 E=     -387.4073093769 steps=  995 RMS= 0.26877E-02 Markov E=    -412.2043157     t=   811280.9
Qu     198993 E=   148766.2238710701 steps= 4688 RMS= 0.88218E-03 Markov E=    -412.2043157     t=   811304.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198994  did not converge
Qu     198994 E=     -373.2278055235 steps=  995 RMS= 0.17344     Markov E=    -412.2043157     t=   811309.2
Qu     198995 E=     -412.2042939634 steps=  316 RMS= 0.94341E-03 Markov E=    -412.2043157     t=   811310.0
Qu     198996 E=     -403.5693634127 steps=  489 RMS= 0.86736E-03 Markov E=    -412.2042940     t=   811311.6
Qu     198997 E=     -405.3930086266 steps=  576 RMS= 0.89948E-03 Markov E=    -412.2042940     t=   811313.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  198998  did not converge
Qu     198998 E=     -369.8975205416 steps=  988 RMS=  2.9709     Markov E=    -412.2042940     t=   811318.1
Qu     198999 E=     -400.1321121336 steps= 1099 RMS= 0.96134E-03 Markov E=    -412.2042940     t=   811322.9
Qu     199000 E=     -402.9503939140 steps=  454 RMS= 0.99149E-03 Markov E=    -412.2042940     t=   811324.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     199001 E=     -412.2043150053 steps=  586 RMS= 0.99158E-03 Markov E=    -412.2042940     t=   811326.5
Qu     199002 E=     -411.0501587813 steps=  616 RMS= 0.70258E-03 Markov E=    -412.2043150     t=   811328.8
Qu     199003 E=     -412.2043122655 steps=  365 RMS= 0.81027E-03 Markov E=    -412.2043150     t=   811329.9
Qu     199004 E=     2100.2286553136 steps=  586 RMS= 0.70095E-03 Markov E=    -412.2043123     t=   811332.0
Qu     199005 E=     -408.7660506956 steps=  431 RMS= 0.81980E-03 Markov E=    -412.2043123     t=   811333.3
Qu     199006 E=     -412.2043093870 steps=  377 RMS= 0.86581E-03 Markov E=    -412.2043123     t=   811334.4
Qu     199007 E=     -407.7002804527 steps=  657 RMS= 0.90379E-03 Markov E=    -412.2043094     t=   811336.9
Qu     199008 E=     -395.6524924523 steps=  565 RMS= 0.84066E-03 Markov E=    -412.2043094     t=   811339.0
Qu     199009 E=     -409.1855577341 steps=  478 RMS= 0.98275E-03 Markov E=    -412.2043094     t=   811340.5
Qu     199010 E=     -402.2376047998 steps=  656 RMS= 0.94664E-03 Markov E=    -412.2043094     t=   811343.1
Qu     199011 E=     -412.2042790299 steps=  258 RMS= 0.96735E-03 Markov E=    -412.2043094     t=   811343.7
Qu     199012 E=     -384.5947271173 steps=  775 RMS= 0.85089E-03 Markov E=    -412.2042790     t=   811346.8
Qu     199013 E=     -401.0705821361 steps=  768 RMS= 0.98138E-03 Markov E=    -412.2042790     t=   811349.9
Qu     199014 E=     -375.2028018492 steps=  723 RMS= 0.83594E-03 Markov E=    -412.2042790     t=   811352.8
Qu     199015 E=     -407.8815068810 steps=  628 RMS= 0.98013E-03 Markov E=    -412.2042790     t=   811355.1
Qu     199016 E=     -393.1977936216 steps=  561 RMS= 0.94989E-03 Markov E=    -412.2042790     t=   811357.1
Qu     199017 E=     -412.2043175693 steps=  598 RMS= 0.97710E-03 Markov E=    -412.2042790     t=   811359.3
Qu     199018 E=     -385.8039797609 steps=  552 RMS= 0.98291E-03 Markov E=    -412.2043176     t=   811361.3
Qu     199019 E=     -384.5402899268 steps=  664 RMS= 0.92508E-03 Markov E=    -412.2043176     t=   811363.8
Qu     199020 E=     -399.8861156557 steps=  458 RMS= 0.95709E-03 Markov E=    -412.2043176     t=   811365.2
Qu     199021 E=     -402.8232881154 steps=  787 RMS= 0.63131E-03 Markov E=    -412.2043176     t=   811368.4
Qu     199022 E=     -407.6086567331 steps=  456 RMS= 0.77172E-03 Markov E=    -412.2043176     t=   811369.9
Qu     199023 E=   148501.3429665241 steps= 5344 RMS= 0.69099E-03 Markov E=    -412.2043176     t=   811397.9
Qu     199024 E=     -412.2047606560 steps=  537 RMS= 0.84556E-03 Markov E=    -412.2043176     t=   811399.8
Qu     199025 E=     -403.1226997346 steps=  672 RMS= 0.56038E-03 Markov E=    -412.2047607     t=   811402.4
Qu     199026 E=     -405.3930232397 steps=  485 RMS= 0.96765E-03 Markov E=    -412.2047607     t=   811404.0
Qu     199027 E=     -403.9719242987 steps=  659 RMS= 0.86513E-03 Markov E=    -412.2047607     t=   811406.5
Qu     199028 E=     -404.6703221552 steps=  509 RMS= 0.96276E-03 Markov E=    -412.2047607     t=   811408.2
Qu     199029 E=     -395.1983255972 steps=  536 RMS= 0.95443E-03 Markov E=    -412.2047607     t=   811410.0
Qu     199030 E=     -375.5727978685 steps=  854 RMS= 0.93566E-03 Markov E=    -412.2047607     t=   811413.7
Qu     199031 E=     -401.0959789212 steps=  499 RMS= 0.75785E-03 Markov E=    -412.2047607     t=   811415.3
Qu     199032 E=     -396.2697797919 steps=  510 RMS= 0.86139E-03 Markov E=    -412.2047607     t=   811417.0
Qu     199033 E=     -406.6951437094 steps=  493 RMS= 0.87552E-03 Markov E=    -412.2047607     t=   811418.7
Qu     199034 E=     -412.2043172898 steps=  444 RMS= 0.62587E-03 Markov E=    -412.2047607     t=   811420.1
Qu     199035 E=     -398.3805607493 steps=  760 RMS= 0.91111E-03 Markov E=    -412.2043173     t=   811423.1
Qu     199036 E=     -396.0357597725 steps=  595 RMS= 0.94863E-03 Markov E=    -412.2043173     t=   811425.3
Qu     199037 E=     -412.2043113377 steps=  657 RMS= 0.93808E-03 Markov E=    -412.2043173     t=   811427.8
Qu     199038 E=     -400.1748369488 steps=  508 RMS= 0.97452E-03 Markov E=    -412.2043113     t=   811429.5
Qu     199039 E=     -404.6626632649 steps=  780 RMS= 0.91744E-03 Markov E=    -412.2043113     t=   811432.6
Qu     199040 E=     -397.1950565069 steps=  679 RMS= 0.73711E-03 Markov E=    -412.2043113     t=   811435.2
Qu     199041 E=     -405.3929944371 steps=  725 RMS= 0.96676E-03 Markov E=    -412.2043113     t=   811438.0
Qu     199042 E=     -401.7862653005 steps=  491 RMS= 0.77175E-03 Markov E=    -412.2043113     t=   811439.6
Qu     199043 E=     -395.6524698742 steps=  502 RMS= 0.74476E-03 Markov E=    -412.2043113     t=   811441.3
Qu     199044 E=     -412.2043261296 steps=  493 RMS= 0.81119E-03 Markov E=    -412.2043113     t=   811443.0
Qu     199045 E=     -388.1118500954 steps=  750 RMS= 0.87601E-03 Markov E=    -412.2043261     t=   811445.9
Qu     199046 E=     -397.8797068649 steps=  539 RMS= 0.77928E-03 Markov E=    -412.2043261     t=   811447.7
Qu     199047 E=     -393.1927249861 steps=  743 RMS= 0.97893E-03 Markov E=    -412.2043261     t=   811450.6
Qu     199048 E=     -392.1874599085 steps=  641 RMS= 0.85698E-03 Markov E=    -412.2043261     t=   811453.0
Qu     199049 E=     -412.2043000587 steps=  365 RMS= 0.93362E-03 Markov E=    -412.2043261     t=   811454.0
Qu     199050 E=     -401.0697524455 steps=  746 RMS= 0.99079E-03 Markov E=    -412.2043001     t=   811457.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     199051 E=     -406.5238914916 steps=  516 RMS= 0.97534E-03 Markov E=    -412.2043001     t=   811458.7
Qu     199052 E=     -405.3930269872 steps=  540 RMS= 0.92194E-03 Markov E=    -412.2043001     t=   811460.6
Qu     199053 E=     -412.7878399527 steps=  591 RMS= 0.68319E-03 Markov E=    -412.2043001     t=   811462.8
Qu     199054 E=     -403.5080726527 steps=  535 RMS= 0.79906E-03 Markov E=    -412.7878400     t=   811464.6
Qu     199055 E=     -383.5470656639 steps=  977 RMS= 0.96603E-03 Markov E=    -412.7878400     t=   811468.8
Qu     199056 E=     -412.7873897251 steps=  659 RMS= 0.92772E-03 Markov E=    -412.7878400     t=   811471.3
Qu     199057 E=     -413.0418823428 steps=  484 RMS= 0.98215E-03 Markov E=    -412.7873897     t=   811472.9
Qu     199058 E=     -396.1765899127 steps=  428 RMS= 0.92824E-03 Markov E=    -413.0418823     t=   811474.2
Qu     199059 E=     -413.0418661957 steps=  342 RMS= 0.83903E-03 Markov E=    -413.0418823     t=   811475.2
Qu     199060 E=     -408.2488029611 steps=  465 RMS= 0.90218E-03 Markov E=    -413.0418662     t=   811476.7
Qu     199061 E=     -348.8093081688 steps=  611 RMS= 0.87418E-03 Markov E=    -413.0418662     t=   811479.0
Qu     199062 E=     -405.2203309732 steps=  840 RMS= 0.88827E-03 Markov E=    -413.0418662     t=   811482.5
Qu     199063 E=     -413.0418647177 steps=  377 RMS= 0.87018E-03 Markov E=    -413.0418662     t=   811483.5
Qu     199064 E=     -402.6209399457 steps=  826 RMS= 0.99402E-03 Markov E=    -413.0418647     t=   811486.9
Qu     199065 E=     -402.5924801580 steps=  576 RMS= 0.84239E-03 Markov E=    -413.0418647     t=   811489.1
Qu     199066 E=     -389.1333685631 steps=  629 RMS= 0.85998E-03 Markov E=    -413.0418647     t=   811491.4
Qu     199067 E=     -408.2488316067 steps=  477 RMS= 0.84107E-03 Markov E=    -413.0418647     t=   811493.0
Qu     199068 E=     -404.1512418629 steps=  698 RMS= 0.49638E-03 Markov E=    -413.0418647     t=   811495.7
Qu     199069 E=     -413.0418768118 steps=  399 RMS= 0.88425E-03 Markov E=    -413.0418647     t=   811496.9
Qu     199070 E=     -392.2131222456 steps=  571 RMS= 0.91431E-03 Markov E=    -413.0418768     t=   811499.0
Qu     199071 E=     -410.5677442938 steps=  443 RMS= 0.84114E-03 Markov E=    -413.0418768     t=   811500.4
WARNING - Quench  199072  did not converge
Qu     199072 E=   970212.3873314736 steps=10000 RMS= 0.68275     Markov E=    -413.0418768     t=   811554.1
Qu     199073 E=     -406.7993644915 steps=  591 RMS= 0.95447E-03 Markov E=    -413.0418768     t=   811556.2
Qu     199074 E=     2093.7246396883 steps=  584 RMS= 0.91897E-03 Markov E=    -413.0418768     t=   811558.4
Qu     199075 E=     -413.0418763943 steps=  397 RMS= 0.91682E-03 Markov E=    -413.0418768     t=   811559.6
Qu     199076 E=     -394.0021827622 steps=  518 RMS= 0.92022E-03 Markov E=    -413.0418764     t=   811561.4
Qu     199077 E=     -405.0211764335 steps=  626 RMS= 0.74227E-03 Markov E=    -413.0418764     t=   811563.7
Qu     199078 E=     -404.1512337323 steps=  645 RMS= 0.73556E-03 Markov E=    -413.0418764     t=   811566.1
Qu     199079 E=     -402.2038074652 steps=  513 RMS= 0.72452E-03 Markov E=    -413.0418764     t=   811567.8
Qu     199080 E=     -406.7993691034 steps=  589 RMS= 0.81833E-03 Markov E=    -413.0418764     t=   811570.0
Qu     199081 E=     -406.7993729923 steps=  456 RMS= 0.77680E-03 Markov E=    -413.0418764     t=   811571.5
Qu     199082 E=     -391.1654270726 steps=  774 RMS= 0.53966E-03 Markov E=    -413.0418764     t=   811574.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199083  did not converge
Qu     199083 E=   557936.8711815232 steps= 6842 RMS= 0.44892E-02 Markov E=    -413.0418764     t=   811611.0
Qu     199084 E=     -406.7993558544 steps=  569 RMS= 0.97685E-03 Markov E=    -413.0418764     t=   811613.0
Qu     199085 E=     -411.7117824407 steps=  483 RMS= 0.92487E-03 Markov E=    -413.0418764     t=   811614.6
Qu     199086 E=     -406.7993668071 steps=  469 RMS= 0.98667E-03 Markov E=    -413.0418764     t=   811616.1
Qu     199087 E=     -405.8614988819 steps=  795 RMS= 0.90725E-03 Markov E=    -413.0418764     t=   811619.3
Qu     199088 E=     -413.0418713221 steps=  419 RMS= 0.96529E-03 Markov E=    -413.0418764     t=   811620.6
Qu     199089 E=     -404.6028900813 steps=  605 RMS= 0.98927E-03 Markov E=    -413.0418713     t=   811622.9
Qu     199090 E=     -413.0418649158 steps=  386 RMS= 0.72155E-03 Markov E=    -413.0418713     t=   811624.1
Qu     199091 E=     -394.0682245259 steps=  771 RMS= 0.86397E-03 Markov E=    -413.0418649     t=   811627.2
Qu     199092 E=     -406.7993506785 steps=  624 RMS= 0.98577E-03 Markov E=    -413.0418649     t=   811629.6
Qu     199093 E=     3285.7218446012 steps=  698 RMS= 0.87534E-03 Markov E=    -413.0418649     t=   811632.3
Qu     199094 E=     -413.0418671445 steps=  399 RMS= 0.96516E-03 Markov E=    -413.0418649     t=   811633.4
Qu     199095 E=     -392.3472247896 steps=  534 RMS= 0.74384E-03 Markov E=    -413.0418671     t=   811635.3
Qu     199096 E=     -395.3814078359 steps=  599 RMS= 0.99170E-03 Markov E=    -413.0418671     t=   811637.4
Qu     199097 E=     -399.4417172208 steps=  628 RMS= 0.84687E-03 Markov E=    -413.0418671     t=   811639.8
Qu     199098 E=     -401.5448370342 steps=  718 RMS= 0.90830E-03 Markov E=    -413.0418671     t=   811642.5
Qu     199099 E=     -406.7993508759 steps=  440 RMS= 0.79855E-03 Markov E=    -413.0418671     t=   811643.9
Qu     199100 E=     -400.3773125559 steps=  869 RMS= 0.99482E-03 Markov E=    -413.0418671     t=   811647.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     199101 E=     -406.7993582918 steps=  654 RMS= 0.67646E-03 Markov E=    -413.0418671     t=   811650.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199102  did not converge
Qu     199102 E=   400977.5967329369 steps= 9283 RMS= 0.16696E-01 Markov E=    -413.0418671     t=   811701.1
Qu     199103 E=     -402.5924457992 steps=  740 RMS= 0.80785E-03 Markov E=    -413.0418671     t=   811704.0
Qu     199104 E=     -399.7249912563 steps=  606 RMS= 0.83669E-03 Markov E=    -413.0418671     t=   811706.2
Qu     199105 E=     -413.0418571107 steps=  360 RMS= 0.97547E-03 Markov E=    -413.0418671     t=   811707.2
Qu     199106 E=     -408.2488368525 steps=  496 RMS= 0.74561E-03 Markov E=    -413.0418571     t=   811708.9
Qu     199107 E=     2092.7695862196 steps=  485 RMS= 0.87331E-03 Markov E=    -413.0418571     t=   811710.5
Qu     199108 E=     -408.2488075543 steps=  753 RMS= 0.80984E-03 Markov E=    -413.0418571     t=   811713.5
Qu     199109 E=     -406.7993690598 steps=  520 RMS= 0.88388E-03 Markov E=    -413.0418571     t=   811715.3
Qu     199110 E=     -413.0418781241 steps=  407 RMS= 0.62477E-03 Markov E=    -413.0418571     t=   811716.5
Qu     199111 E=     -413.0418686828 steps=  419 RMS= 0.99805E-03 Markov E=    -413.0418781     t=   811717.8
Qu     199112 E=     -401.0072850375 steps=  668 RMS= 0.99899E-03 Markov E=    -413.0418687     t=   811720.4
Qu     199113 E=     -392.3014448848 steps=  736 RMS= 0.90293E-03 Markov E=    -413.0418687     t=   811723.3
Qu     199114 E=     -397.5305628947 steps=  726 RMS= 0.79112E-03 Markov E=    -413.0418687     t=   811726.2
Qu     199115 E=     -404.1512177115 steps=  701 RMS= 0.99410E-03 Markov E=    -413.0418687     t=   811728.9
Qu     199116 E=     -406.7993465512 steps=  574 RMS= 0.93217E-03 Markov E=    -413.0418687     t=   811731.0
Qu     199117 E=     -408.6235519124 steps=  758 RMS= 0.98177E-03 Markov E=    -413.0418687     t=   811734.0
Qu     199118 E=     -408.2487930793 steps=  505 RMS= 0.91739E-03 Markov E=    -413.0418687     t=   811735.7
Qu     199119 E=     -403.6864960211 steps=  645 RMS= 0.96277E-03 Markov E=    -413.0418687     t=   811738.1
Qu     199120 E=     -402.2038120770 steps=  517 RMS= 0.92140E-03 Markov E=    -413.0418687     t=   811739.8
Qu     199121 E=     -406.7993717363 steps=  604 RMS= 0.83977E-03 Markov E=    -413.0418687     t=   811742.1
Qu     199122 E=     -413.0418844981 steps=  657 RMS= 0.77392E-03 Markov E=    -413.0418687     t=   811744.6
Qu     199123 E=     -395.0938328085 steps=  710 RMS= 0.77227E-03 Markov E=    -413.0418845     t=   811747.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199124  did not converge
Qu     199124 E=   147670.1720647261 steps= 4209 RMS= 0.16693E-02 Markov E=    -413.0418845     t=   811769.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199125  did not converge
Qu     199125 E=     -396.7258313930 steps=  996 RMS= 0.20977E-02 Markov E=    -413.0418845     t=   811774.0
Qu     199126 E=     -403.2118133153 steps=  550 RMS= 0.97886E-03 Markov E=    -413.0418845     t=   811775.9
Qu     199127 E=     -413.0418666961 steps=  354 RMS= 0.77418E-03 Markov E=    -413.0418845     t=   811776.9
Qu     199128 E=     -410.2604816289 steps=  578 RMS= 0.97797E-03 Markov E=    -413.0418667     t=   811779.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199129  did not converge
Qu     199129 E=   564364.0305648476 steps= 6626 RMS= 0.14909E-01 Markov E=    -413.0418667     t=   811814.7
Qu     199130 E=     -405.2026794374 steps=  686 RMS= 0.85566E-03 Markov E=    -413.0418667     t=   811817.3
Qu     199131 E=     -413.0418654815 steps=  377 RMS= 0.77062E-03 Markov E=    -413.0418667     t=   811818.4
Qu     199132 E=     -398.1213346548 steps=  927 RMS= 0.98997E-03 Markov E=    -413.0418655     t=   811822.3
Qu     199133 E=     -411.2080035754 steps=  475 RMS= 0.85493E-03 Markov E=    -413.0418655     t=   811823.8
Qu     199134 E=     -404.1414399036 steps=  581 RMS= 0.94381E-03 Markov E=    -413.0418655     t=   811825.9
Qu     199135 E=     -403.5616427603 steps=  529 RMS= 0.95801E-03 Markov E=    -413.0418655     t=   811827.8
Qu     199136 E=     -412.4317448759 steps=  469 RMS= 0.90841E-03 Markov E=    -413.0418655     t=   811829.3
Qu     199137 E=     -413.0418776650 steps=  405 RMS= 0.99905E-03 Markov E=    -413.0418655     t=   811830.5
Qu     199138 E=     -395.3174016242 steps=  660 RMS= 0.78467E-03 Markov E=    -413.0418777     t=   811833.0
Qu     199139 E=     -413.0418745998 steps=  368 RMS= 0.93988E-03 Markov E=    -413.0418777     t=   811834.1
Qu     199140 E=     -405.2243444328 steps=  741 RMS= 0.97240E-03 Markov E=    -413.0418746     t=   811837.1
Qu     199141 E=     -413.0418625824 steps=  488 RMS= 0.98342E-03 Markov E=    -413.0418746     t=   811838.7
Qu     199142 E=     -403.6857917192 steps=  488 RMS= 0.83578E-03 Markov E=    -413.0418626     t=   811840.3
Qu     199143 E=   147659.5536234969 steps= 4872 RMS= 0.73099E-03 Markov E=    -413.0418626     t=   811866.1
Qu     199144 E=     -406.7993768709 steps=  748 RMS= 0.66412E-03 Markov E=    -413.0418626     t=   811869.1
Qu     199145 E=     -408.2487948136 steps=  481 RMS= 0.99745E-03 Markov E=    -406.7993769     t=   811870.7
Qu     199146 E=     -408.2488245366 steps=  504 RMS= 0.83039E-03 Markov E=    -408.2487948     t=   811872.4
Qu     199147 E=     -408.2488219230 steps=  355 RMS= 0.91711E-03 Markov E=    -408.2488245     t=   811873.4
Qu     199148 E=     -408.2488337997 steps=  425 RMS= 0.82193E-03 Markov E=    -408.2488219     t=   811874.7
Qu     199149 E=     -405.1968827486 steps=  500 RMS= 0.84947E-03 Markov E=    -408.2488338     t=   811876.4
Qu     199150 E=     -405.2261245607 steps=  785 RMS= 0.69315E-03 Markov E=    -408.2488338     t=   811879.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     199151 E=     -408.2488162572 steps=  377 RMS= 0.98463E-03 Markov E=    -408.2488338     t=   811880.7
Qu     199152 E=     -399.0084481398 steps=  703 RMS= 0.99007E-03 Markov E=    -408.2488163     t=   811883.4
Qu     199153 E=     -408.2487952368 steps=  321 RMS= 0.95089E-03 Markov E=    -408.2488163     t=   811884.3
Qu     199154 E=     -408.2488148422 steps=  424 RMS= 0.98593E-03 Markov E=    -408.2487952     t=   811885.6
Qu     199155 E=     -405.2026256576 steps=  373 RMS= 0.99807E-03 Markov E=    -408.2488148     t=   811886.7
Qu     199156 E=     -400.3014298712 steps=  521 RMS= 0.89412E-03 Markov E=    -408.2488148     t=   811888.5
WARNING - Quench  199157  did not converge
Qu     199157 E=  1025515.8477400940 steps=10000 RMS=  11.854     Markov E=    -408.2488148     t=   811942.5
Qu     199158 E=     -408.4207045689 steps=  372 RMS= 0.92101E-03 Markov E=    -408.2488148     t=   811943.5
Qu     199159 E=     -408.5108703214 steps=  583 RMS= 0.92831E-03 Markov E=    -408.4207046     t=   811945.6
Qu     199160 E=     -408.5108682628 steps=  391 RMS= 0.93396E-03 Markov E=    -408.5108703     t=   811946.8
Qu     199161 E=     -404.2895982721 steps=  467 RMS= 0.67703E-03 Markov E=    -408.5108683     t=   811948.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199162  did not converge
Qu     199162 E=   557875.7164256331 steps= 5406 RMS= 0.13914E-01 Markov E=    -408.5108683     t=   811976.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199163  did not converge
Qu     199163 E=  1025515.6587643410 steps= 9622 RMS= 0.32326E-01 Markov E=    -408.5108683     t=   812029.5
Qu     199164 E=     -408.5108755124 steps=  602 RMS= 0.81594E-03 Markov E=    -408.5108683     t=   812031.7
Qu     199165 E=     -387.3684701983 steps=  706 RMS= 0.63601E-03 Markov E=    -408.5108755     t=   812034.5
Qu     199166 E=     -408.5108629774 steps=  398 RMS= 0.93560E-03 Markov E=    -408.5108755     t=   812035.7
Qu     199167 E=     -408.5108555156 steps=  382 RMS= 0.95851E-03 Markov E=    -408.5108630     t=   812036.8
Qu     199168 E=     -405.8025095638 steps=  419 RMS= 0.71755E-03 Markov E=    -408.5108555     t=   812038.0
Qu     199169 E=     -408.5108602167 steps=  369 RMS= 0.66651E-03 Markov E=    -408.5108555     t=   812039.1
Qu     199170 E=     -408.5108681290 steps=  394 RMS= 0.76971E-03 Markov E=    -408.5108602     t=   812040.3
Qu     199171 E=     -408.9586360202 steps=  579 RMS= 0.89004E-03 Markov E=    -408.5108681     t=   812042.4
Qu     199172 E=     -408.4205683992 steps=  339 RMS= 0.91952E-03 Markov E=    -408.9586360     t=   812043.3
Qu     199173 E=     -398.6528176275 steps=  637 RMS= 0.71869E-03 Markov E=    -408.9586360     t=   812045.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199174  did not converge
Qu     199174 E=   419758.9521949450 steps= 6864 RMS= 0.12001E-01 Markov E=    -408.9586360     t=   812083.0
Qu     199175 E=     -408.9586140973 steps=  363 RMS= 0.99889E-03 Markov E=    -408.9586360     t=   812084.1
Qu     199176 E=     -408.9585935899 steps=  469 RMS= 0.99116E-03 Markov E=    -408.9586141     t=   812085.6
Qu     199177 E=     -408.9586181154 steps=  440 RMS= 0.88412E-03 Markov E=    -408.9585936     t=   812087.0
Qu     199178 E=     -408.9586319324 steps=  428 RMS= 0.87283E-03 Markov E=    -408.9586181     t=   812088.3
Qu     199179 E=     -408.9585524010 steps=  373 RMS= 0.99078E-03 Markov E=    -408.9586319     t=   812089.4
Qu     199180 E=     -408.9586159532 steps=  311 RMS= 0.93134E-03 Markov E=    -408.9585524     t=   812090.2
Qu     199181 E=     -408.9586208751 steps=  360 RMS= 0.85783E-03 Markov E=    -408.9586160     t=   812091.2
Qu     199182 E=     -408.9586296192 steps=  580 RMS= 0.99651E-03 Markov E=    -408.9586209     t=   812093.4
Qu     199183 E=     -396.2145042744 steps=  744 RMS= 0.89098E-03 Markov E=    -408.9586296     t=   812096.3
Qu     199184 E=     -407.8562456320 steps=  576 RMS= 0.96817E-03 Markov E=    -408.9586296     t=   812098.4
Qu     199185 E=     -408.9603374424 steps=  514 RMS= 0.95919E-03 Markov E=    -408.9586296     t=   812100.2
Qu     199186 E=     -408.4207016736 steps=  392 RMS= 0.85450E-03 Markov E=    -408.9603374     t=   812101.3
Qu     199187 E=     -408.4206232027 steps=  317 RMS= 0.97301E-03 Markov E=    -408.4207017     t=   812102.1
Qu     199188 E=     -408.9586189030 steps=  430 RMS= 0.79181E-03 Markov E=    -408.4206232     t=   812103.5
Qu     199189 E=     -408.9586251274 steps=  465 RMS= 0.86878E-03 Markov E=    -408.9586189     t=   812104.9
Qu     199190 E=     -408.9586339589 steps=  377 RMS= 0.62285E-03 Markov E=    -408.9586251     t=   812106.0
Qu     199191 E=     -408.9585743262 steps=  309 RMS= 0.91173E-03 Markov E=    -408.9586340     t=   812106.8
Qu     199192 E=     -394.5653266054 steps=  611 RMS= 0.97712E-03 Markov E=    -408.9585743     t=   812109.1
Qu     199193 E=     -408.9669699335 steps=  496 RMS= 0.95817E-03 Markov E=    -408.9585743     t=   812110.7
Qu     199194 E=     -408.9586358250 steps=  507 RMS= 0.94554E-03 Markov E=    -408.9669699     t=   812112.5
Qu     199195 E=     -408.9586173864 steps=  331 RMS= 0.94877E-03 Markov E=    -408.9586358     t=   812113.4
Qu     199196 E=     -408.9586081461 steps=  338 RMS= 0.80606E-03 Markov E=    -408.9586174     t=   812114.3
Qu     199197 E=     -408.7070219778 steps=  402 RMS= 0.91426E-03 Markov E=    -408.9586081     t=   812115.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199198  did not converge
Qu     199198 E=  1030991.0526082320 steps= 5094 RMS= 0.64300E-01 Markov E=    -408.7070220     t=   812142.7
Qu     199199 E=     -401.3073615902 steps=  475 RMS= 0.86924E-03 Markov E=    -408.7070220     t=   812144.3
Qu     199200 E=     -408.7070008785 steps=  304 RMS= 0.97290E-03 Markov E=    -408.7070220     t=   812145.1
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     199201 E=     -408.7873440555 steps=  818 RMS= 0.96150E-03 Markov E=    -408.7070009     t=   812148.5
Qu     199202 E=     -407.1243343228 steps=  392 RMS= 0.78856E-03 Markov E=    -408.7873441     t=   812149.7
Qu     199203 E=     -408.7873466104 steps=  528 RMS= 0.87709E-03 Markov E=    -408.7873441     t=   812151.6
Qu     199204 E=     -400.7345997357 steps=  453 RMS= 0.90378E-03 Markov E=    -408.7873466     t=   812153.0
Qu     199205 E=     -388.0803854655 steps=  608 RMS= 0.84313E-03 Markov E=    -408.7873466     t=   812155.2
Qu     199206 E=     -402.8251208285 steps=  809 RMS= 0.77538E-03 Markov E=    -408.7873466     t=   812158.5
Qu     199207 E=     -408.7873200841 steps=  357 RMS= 0.87800E-03 Markov E=    -408.7873466     t=   812159.5
Qu     199208 E=     -404.4320495180 steps=  797 RMS= 0.95322E-03 Markov E=    -408.7873201     t=   812162.8
Qu     199209 E=     -408.7873227555 steps=  347 RMS= 0.70953E-03 Markov E=    -408.7873201     t=   812163.7
Qu     199210 E=     -408.7872914362 steps=  367 RMS= 0.97302E-03 Markov E=    -408.7873228     t=   812164.8
Qu     199211 E=     -401.1000563071 steps=  514 RMS= 0.77737E-03 Markov E=    -408.7872914     t=   812166.6
Qu     199212 E=     -407.1243261995 steps=  378 RMS= 0.97734E-03 Markov E=    -408.7872914     t=   812167.7
Qu     199213 E=     -409.1166643100 steps=  404 RMS= 0.92565E-03 Markov E=    -408.7872914     t=   812168.9
Qu     199214 E=     -389.1439409607 steps=  524 RMS= 0.86416E-03 Markov E=    -409.1166643     t=   812170.7
Qu     199215 E=     -409.1166738789 steps=  414 RMS= 0.90910E-03 Markov E=    -409.1166643     t=   812172.0
Qu     199216 E=     -398.0697778390 steps=  442 RMS= 0.98349E-03 Markov E=    -409.1166739     t=   812173.4
Qu     199217 E=     -409.1166754616 steps=  512 RMS= 0.98815E-03 Markov E=    -409.1166739     t=   812175.1
Qu     199218 E=     -404.8209060608 steps=  414 RMS= 0.99986E-03 Markov E=    -409.1166755     t=   812176.4
Qu     199219 E=     -408.2829874304 steps=  763 RMS= 0.97097E-03 Markov E=    -409.1166755     t=   812179.5
Qu     199220 E=     -408.3105979569 steps=  351 RMS= 0.96595E-03 Markov E=    -408.2829874     t=   812180.5
Qu     199221 E=     -408.3106328139 steps=  505 RMS= 0.88482E-03 Markov E=    -408.3105980     t=   812182.2
Qu     199222 E=     -408.3106031774 steps=  422 RMS= 0.79561E-03 Markov E=    -408.3106328     t=   812183.5
Qu     199223 E=     -408.3106071763 steps=  367 RMS= 0.82134E-03 Markov E=    -408.3106032     t=   812184.5
Qu     199224 E=     -408.3106201293 steps=  541 RMS= 0.61564E-03 Markov E=    -408.3106072     t=   812186.4
Qu     199225 E=     -408.4207219066 steps=  569 RMS= 0.76771E-03 Markov E=    -408.3106201     t=   812188.5
Qu     199226 E=     -409.5142241056 steps=  505 RMS= 0.84257E-03 Markov E=    -408.4207219     t=   812190.2
Qu     199227 E=     -409.5142082798 steps=  370 RMS= 0.89386E-03 Markov E=    -409.5142241     t=   812191.3
Qu     199228 E=     -408.1174462459 steps=  535 RMS= 0.96881E-03 Markov E=    -409.5142083     t=   812193.1
Qu     199229 E=     -408.1173949323 steps=  322 RMS= 0.86556E-03 Markov E=    -408.1174462     t=   812194.0
Qu     199230 E=     -406.1633643832 steps=  756 RMS= 0.83169E-03 Markov E=    -408.1173949     t=   812197.1
Qu     199231 E=     -409.8505751610 steps=  436 RMS= 0.94758E-03 Markov E=    -408.1173949     t=   812198.4
Qu     199232 E=     -400.7086634226 steps=  852 RMS= 0.96142E-03 Markov E=    -409.8505752     t=   812201.9
Qu     199233 E=     -407.5595747145 steps=  539 RMS= 0.86704E-03 Markov E=    -409.8505752     t=   812203.7
Qu     199234 E=     -409.8505703164 steps=  357 RMS= 0.90623E-03 Markov E=    -409.8505752     t=   812204.8
Qu     199235 E=     -395.8523757569 steps=  810 RMS= 0.86012E-03 Markov E=    -409.8505703     t=   812208.0
Qu     199236 E=     -409.8505391464 steps=  298 RMS= 0.96058E-03 Markov E=    -409.8505703     t=   812208.8
Qu     199237 E=     -409.8505870085 steps=  345 RMS= 0.82999E-03 Markov E=    -409.8505391     t=   812209.7
Qu     199238 E=     -403.2065162766 steps=  637 RMS= 0.92645E-03 Markov E=    -409.8505870     t=   812212.1
Qu     199239 E=     -409.8505891152 steps=  478 RMS= 0.90629E-03 Markov E=    -409.8505870     t=   812213.7
Qu     199240 E=     3303.8981724531 steps=  850 RMS= 0.72717E-03 Markov E=    -409.8505891     t=   812217.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199241  did not converge
Qu     199241 E=   557936.1882569400 steps= 6049 RMS= 0.39659E-01 Markov E=    -409.8505891     t=   812249.4
Qu     199242 E=     -409.8505690922 steps=  255 RMS= 0.95503E-03 Markov E=    -409.8505891     t=   812250.0
Qu     199243 E=     -407.5595699366 steps=  481 RMS= 0.98053E-03 Markov E=    -409.8505691     t=   812251.6
Qu     199244 E=     -407.2098484740 steps=  374 RMS= 0.96787E-03 Markov E=    -407.5595699     t=   812252.7
Qu     199245 E=     -406.8204106616 steps=  490 RMS= 0.83683E-03 Markov E=    -407.2098485     t=   812254.3
Qu     199246 E=     -406.8174715849 steps=  481 RMS= 0.98157E-03 Markov E=    -406.8204107     t=   812255.9
Qu     199247 E=     -407.5595699714 steps=  385 RMS= 0.96608E-03 Markov E=    -406.8174716     t=   812257.0
Qu     199248 E=     -407.5595725188 steps=  409 RMS= 0.99427E-03 Markov E=    -407.5595700     t=   812258.3
Qu     199249 E=     -407.5595623482 steps=  386 RMS= 0.96727E-03 Markov E=    -407.5595725     t=   812259.5
Qu     199250 E=     -407.5595587365 steps=  342 RMS= 0.96774E-03 Markov E=    -407.5595623     t=   812260.4
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     199251 E=     -407.5595723255 steps=  429 RMS= 0.99543E-03 Markov E=    -407.5595587     t=   812261.7
Qu     199252 E=     -407.5595655211 steps=  414 RMS= 0.76905E-03 Markov E=    -407.5595723     t=   812263.0
Qu     199253 E=     -407.5595292407 steps=  435 RMS= 0.97175E-03 Markov E=    -407.5595655     t=   812264.3
Qu     199254 E=     -398.4962728809 steps=  646 RMS= 0.96225E-03 Markov E=    -407.5595292     t=   812266.8
Qu     199255 E=     -407.5595744326 steps=  597 RMS= 0.94677E-03 Markov E=    -407.5595292     t=   812269.1
Qu     199256 E=     -407.5595795795 steps=  528 RMS= 0.81135E-03 Markov E=    -407.5595744     t=   812270.9
Qu     199257 E=     -407.5595498446 steps=  340 RMS= 0.74820E-03 Markov E=    -407.5595796     t=   812271.8
Qu     199258 E=     -407.5595486564 steps=  396 RMS= 0.84976E-03 Markov E=    -407.5595498     t=   812273.0
Qu     199259 E=     -407.0274974612 steps=  505 RMS= 0.81687E-03 Markov E=    -407.5595487     t=   812274.8
Qu     199260 E=     -410.0062930871 steps=  448 RMS= 0.95108E-03 Markov E=    -407.0274975     t=   812276.2
Qu     199261 E=     3303.8981650678 steps=  805 RMS= 0.98910E-03 Markov E=    -410.0062931     t=   812279.6
Qu     199262 E=     -402.0153466140 steps=  519 RMS= 0.90097E-03 Markov E=    -410.0062931     t=   812281.4
Qu     199263 E=     -407.5595574632 steps=  488 RMS= 0.97141E-03 Markov E=    -410.0062931     t=   812283.0
Qu     199264 E=     -407.5595752389 steps=  467 RMS= 0.94987E-03 Markov E=    -410.0062931     t=   812284.5
Qu     199265 E=     -406.0380848776 steps=  645 RMS= 0.62245E-03 Markov E=    -410.0062931     t=   812287.0
Qu     199266 E=     -393.8316315146 steps=  655 RMS= 0.92817E-03 Markov E=    -410.0062931     t=   812289.5
Qu     199267 E=     -398.6482954623 steps=  417 RMS= 0.86854E-03 Markov E=    -410.0062931     t=   812290.8
Qu     199268 E=     -410.0062831123 steps=  322 RMS= 0.95569E-03 Markov E=    -410.0062931     t=   812291.6
Qu     199269 E=     -407.5595672808 steps=  509 RMS= 0.94904E-03 Markov E=    -410.0062831     t=   812293.4
Qu     199270 E=     -410.0062767726 steps=  371 RMS= 0.89177E-03 Markov E=    -410.0062831     t=   812294.4
Qu     199271 E=     -409.7632824664 steps=  507 RMS= 0.84514E-03 Markov E=    -410.0062768     t=   812296.2
Qu     199272 E=     -400.6665174811 steps=  854 RMS= 0.93600E-03 Markov E=    -409.7632825     t=   812299.7
WARNING - Quench  199273  did not converge
Qu     199273 E=   419756.4242238142 steps=10000 RMS= 0.48622E-01 Markov E=    -409.7632825     t=   812353.9
Qu     199274 E=     -406.6787567637 steps=  485 RMS= 0.97958E-03 Markov E=    -409.7632825     t=   812355.6
Qu     199275 E=     -393.8760169798 steps=  745 RMS= 0.84436E-03 Markov E=    -409.7632825     t=   812358.5
Qu     199276 E=     -409.7632506121 steps=  319 RMS= 0.98536E-03 Markov E=    -409.7632825     t=   812359.3
Qu     199277 E=     -403.7823293660 steps=  602 RMS= 0.99547E-03 Markov E=    -409.7632506     t=   812361.6
Qu     199278 E=     -406.6788769956 steps=  709 RMS= 0.90679E-03 Markov E=    -409.7632506     t=   812364.4
Qu     199279 E=     -398.3660113390 steps=  587 RMS= 0.94942E-03 Markov E=    -409.7632506     t=   812366.5
Qu     199280 E=     -406.6787663416 steps=  692 RMS= 0.97568E-03 Markov E=    -409.7632506     t=   812369.2
Qu     199281 E=     -406.2064488583 steps=  785 RMS= 0.86553E-03 Markov E=    -409.7632506     t=   812372.3
Qu     199282 E=     -389.6450267704 steps=  397 RMS= 0.97740E-03 Markov E=    -409.7632506     t=   812373.5
Qu     199283 E=     -410.9255757577 steps=  392 RMS= 0.91696E-03 Markov E=    -409.7632506     t=   812374.6
Qu     199284 E=     -398.0079167275 steps=  642 RMS= 0.77921E-03 Markov E=    -410.9255758     t=   812377.1
Qu     199285 E=     -402.2038063787 steps=  502 RMS= 0.87170E-03 Markov E=    -410.9255758     t=   812378.7
Qu     199286 E=     -410.9255904216 steps=  495 RMS= 0.89391E-03 Markov E=    -410.9255758     t=   812380.4
Qu     199287 E=     -404.8079891146 steps=  563 RMS= 0.97000E-03 Markov E=    -410.9255904     t=   812382.4
Qu     199288 E=     -407.3153047822 steps=  666 RMS= 0.81091E-03 Markov E=    -410.9255904     t=   812385.0
Qu     199289 E=     -400.8978326757 steps=  409 RMS= 0.89331E-03 Markov E=    -410.9255904     t=   812386.2
Qu     199290 E=     -404.8079897089 steps=  495 RMS= 0.56123E-03 Markov E=    -410.9255904     t=   812387.9
Qu     199291 E=     -406.6788544799 steps=  755 RMS= 0.98918E-03 Markov E=    -410.9255904     t=   812390.9
Qu     199292 E=     -398.3659722332 steps=  672 RMS= 0.84282E-03 Markov E=    -410.9255904     t=   812393.5
Qu     199293 E=     -410.6636750534 steps=  481 RMS= 0.97991E-03 Markov E=    -410.9255904     t=   812395.1
Qu     199294 E=     -404.1142135576 steps=  727 RMS= 0.80472E-03 Markov E=    -410.6636751     t=   812398.0
Qu     199295 E=     -392.2459729650 steps=  658 RMS= 0.84060E-03 Markov E=    -410.6636751     t=   812400.5
Qu     199296 E=     -407.6277388784 steps=  829 RMS= 0.98475E-03 Markov E=    -410.6636751     t=   812404.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199297  did not converge
Qu     199297 E=     -392.8771756693 steps=  990 RMS= 0.81820E-01 Markov E=    -410.6636751     t=   812408.4
Qu     199298 E=     -406.6787460691 steps=  544 RMS= 0.90683E-03 Markov E=    -410.6636751     t=   812410.3
Qu     199299 E=     -400.2280466950 steps=  608 RMS= 0.83289E-03 Markov E=    -410.6636751     t=   812412.6
Qu     199300 E=     -401.6294605574 steps=  483 RMS= 0.97929E-03 Markov E=    -410.6636751     t=   812414.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     199301 E=     -395.5136929136 steps=  761 RMS= 0.91763E-03 Markov E=    -410.6636751     t=   812417.3
Qu     199302 E=     -404.0403264262 steps=  558 RMS= 0.99616E-03 Markov E=    -410.6636751     t=   812419.2
Qu     199303 E=     -404.0403307432 steps=  564 RMS= 0.81698E-03 Markov E=    -410.6636751     t=   812421.2
Qu     199304 E=     -393.5104321067 steps=  470 RMS= 0.85057E-03 Markov E=    -410.6636751     t=   812422.7
Qu     199305 E=     -404.0403445829 steps=  473 RMS= 0.93913E-03 Markov E=    -410.6636751     t=   812424.2
Qu     199306 E=     -406.1786444662 steps=  454 RMS= 0.80427E-03 Markov E=    -410.6636751     t=   812425.6
Qu     199307 E=     -403.0584246181 steps=  387 RMS= 0.81279E-03 Markov E=    -410.6636751     t=   812426.7
Qu     199308 E=     -394.0911872645 steps=  767 RMS= 0.68794E-03 Markov E=    -410.6636751     t=   812429.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199309  did not converge
Qu     199309 E=   557939.8886528809 steps= 7019 RMS= 0.33156E-01 Markov E=    -410.6636751     t=   812466.4
Qu     199310 E=     -399.2566702265 steps=  622 RMS= 0.95112E-03 Markov E=    -410.6636751     t=   812468.7
Qu     199311 E=     -410.6636934855 steps=  582 RMS= 0.96773E-03 Markov E=    -410.6636751     t=   812470.8
Qu     199312 E=     -404.0403445450 steps=  463 RMS= 0.77744E-03 Markov E=    -410.6636935     t=   812472.3
Qu     199313 E=     -407.9743816558 steps=  585 RMS= 0.85996E-03 Markov E=    -410.6636935     t=   812474.4
Qu     199314 E=     -406.1786529566 steps=  512 RMS= 0.98062E-03 Markov E=    -410.6636935     t=   812476.1
Qu     199315 E=     -406.6787486812 steps=  550 RMS= 0.97682E-03 Markov E=    -410.6636935     t=   812478.1
Qu     199316 E=     -410.9255761849 steps=  367 RMS= 0.98380E-03 Markov E=    -410.6636935     t=   812479.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199317  did not converge
Qu     199317 E=  1004243.1516594300 steps= 6767 RMS= 0.15590E-01 Markov E=    -410.9255762     t=   812515.7
Qu     199318 E=     -376.9741093958 steps=  838 RMS= 0.86574E-03 Markov E=    -410.9255762     t=   812519.1
Qu     199319 E=     -404.8079044232 steps=  366 RMS= 0.97541E-03 Markov E=    -410.9255762     t=   812520.2
Qu     199320 E=     -374.5556253332 steps=  848 RMS= 0.79386E-03 Markov E=    -410.9255762     t=   812523.6
Qu     199321 E=     -404.8079918830 steps=  456 RMS= 0.91786E-03 Markov E=    -410.9255762     t=   812525.1
Qu     199322 E=     -404.8079746197 steps=  457 RMS= 0.86223E-03 Markov E=    -410.9255762     t=   812526.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199323  did not converge
Qu     199323 E=   419756.4065500100 steps= 6285 RMS= 0.46581E-02 Markov E=    -410.9255762     t=   812560.1
Qu     199324 E=     -406.6787418325 steps=  660 RMS= 0.91211E-03 Markov E=    -410.9255762     t=   812562.6
Qu     199325 E=     -406.6787794629 steps=  493 RMS= 0.98832E-03 Markov E=    -410.9255762     t=   812564.3
Qu     199326 E=     -405.0119134331 steps=  492 RMS= 0.93697E-03 Markov E=    -410.9255762     t=   812565.9
Qu     199327 E=     -406.6787212683 steps=  716 RMS= 0.93178E-03 Markov E=    -410.9255762     t=   812568.8
Qu     199328 E=     -391.8931352399 steps=  657 RMS= 0.94336E-03 Markov E=    -406.6787213     t=   812571.3
Qu     199329 E=     -403.7823334969 steps=  550 RMS= 0.87148E-03 Markov E=    -406.6787213     t=   812573.3
Qu     199330 E=     -406.6787835709 steps=  562 RMS= 0.82376E-03 Markov E=    -406.6787213     t=   812575.3
Qu     199331 E=     -406.6787648214 steps=  597 RMS= 0.93656E-03 Markov E=    -406.6787836     t=   812577.5
Qu     199332 E=     -405.2773357022 steps=  601 RMS= 0.96744E-03 Markov E=    -406.6787648     t=   812579.8
Qu     199333 E=     3269.0051938683 steps=  797 RMS= 0.70676E-03 Markov E=    -406.6787648     t=   812583.1
Qu     199334 E=     -406.6787781898 steps=  687 RMS= 0.93282E-03 Markov E=    -406.6787648     t=   812585.8
Qu     199335 E=     -400.5520928303 steps=  668 RMS= 0.79967E-03 Markov E=    -406.6787782     t=   812588.4
Qu     199336 E=     -406.6788542708 steps=  671 RMS= 0.96169E-03 Markov E=    -406.6787782     t=   812591.0
WARNING - Quench  199337  did not converge
Qu     199337 E=   972347.7197129939 steps=10000 RMS=  2.8394     Markov E=    -406.6788543     t=   812644.6
Qu     199338 E=     -406.6787688937 steps=  516 RMS= 0.93761E-03 Markov E=    -406.6788543     t=   812646.3
Qu     199339 E=     -403.7823102823 steps=  499 RMS= 0.99382E-03 Markov E=    -406.6787689     t=   812648.0
Qu     199340 E=     -403.7823274644 steps=  635 RMS= 0.96721E-03 Markov E=    -406.6787689     t=   812650.4
Qu     199341 E=     -398.0076881395 steps=  505 RMS= 0.90353E-03 Markov E=    -406.6787689     t=   812652.1
Qu     199342 E=     -406.6787878355 steps=  553 RMS= 0.99234E-03 Markov E=    -406.6787689     t=   812654.1
Qu     199343 E=     -395.0080203101 steps=  597 RMS= 0.97951E-03 Markov E=    -406.6787878     t=   812656.3
Qu     199344 E=     -406.6863079323 steps=  799 RMS= 0.98553E-03 Markov E=    -406.6787878     t=   812659.5
Qu     199345 E=     -404.4345338847 steps=  421 RMS= 0.95513E-03 Markov E=    -406.6863079     t=   812660.8
Qu     199346 E=     -390.1552053407 steps=  589 RMS= 0.98263E-03 Markov E=    -406.6863079     t=   812663.0
Qu     199347 E=     -407.0274813488 steps=  374 RMS= 0.99725E-03 Markov E=    -406.6863079     t=   812664.0
Qu     199348 E=     -407.0274483911 steps=  371 RMS= 0.94795E-03 Markov E=    -407.0274813     t=   812665.1
Qu     199349 E=     -401.9222104186 steps=  442 RMS= 0.93545E-03 Markov E=    -407.0274484     t=   812666.5
Qu     199350 E=     -392.9707764888 steps=  484 RMS= 0.97794E-03 Markov E=    -407.0274484     t=   812668.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     199351 E=     -407.0282283101 steps=  512 RMS= 0.96639E-03 Markov E=    -407.0274484     t=   812669.8
Qu     199352 E=     -410.0063151370 steps=  353 RMS= 0.95426E-03 Markov E=    -407.0282283     t=   812670.8
Qu     199353 E=     -407.5595474487 steps=  475 RMS= 0.89588E-03 Markov E=    -410.0063151     t=   812672.4
Qu     199354 E=     -396.8520642911 steps=  550 RMS= 0.97624E-03 Markov E=    -410.0063151     t=   812674.3
Qu     199355 E=     -403.5859966016 steps=  366 RMS= 0.95485E-03 Markov E=    -410.0063151     t=   812675.4
Qu     199356 E=     -409.7632606551 steps=  462 RMS= 0.98422E-03 Markov E=    -410.0063151     t=   812676.9
Qu     199357 E=     -401.5951850206 steps=  403 RMS= 0.76458E-03 Markov E=    -409.7632607     t=   812678.1
Qu     199358 E=     -406.6787849397 steps=  440 RMS= 0.82784E-03 Markov E=    -409.7632607     t=   812679.5
Qu     199359 E=     -400.5542344398 steps=  921 RMS= 0.92206E-03 Markov E=    -409.7632607     t=   812683.5
Qu     199360 E=     -400.5526261470 steps=  781 RMS= 0.88361E-03 Markov E=    -409.7632607     t=   812686.7
Qu     199361 E=     -401.9844740289 steps=  672 RMS= 0.90680E-03 Markov E=    -409.7632607     t=   812689.4
Qu     199362 E=     -409.7632519764 steps=  380 RMS= 0.91186E-03 Markov E=    -409.7632607     t=   812690.5
Qu     199363 E=     -404.7569767231 steps=  593 RMS= 0.95672E-03 Markov E=    -409.7632520     t=   812692.7
Qu     199364 E=     -409.1881723788 steps=  664 RMS= 0.85392E-03 Markov E=    -409.7632520     t=   812695.4
Qu     199365 E=     -409.1881700192 steps=  439 RMS= 0.65601E-03 Markov E=    -409.1881724     t=   812696.8
Qu     199366 E=     -409.1881686543 steps=  392 RMS= 0.75679E-03 Markov E=    -409.1881700     t=   812697.9
Qu     199367 E=     -399.1617102749 steps=  500 RMS= 0.94275E-03 Markov E=    -409.1881687     t=   812699.6
Qu     199368 E=     -404.8079560672 steps=  492 RMS= 0.95839E-03 Markov E=    -409.1881687     t=   812701.3
Qu     199369 E=     -409.1881649877 steps=  422 RMS= 0.94667E-03 Markov E=    -409.1881687     t=   812702.6
WARNING - Quench  199370  did not converge
Qu     199370 E=  1019005.9265041520 steps=10000 RMS= 0.43616     Markov E=    -409.1881650     t=   812758.2
Qu     199371 E=     -409.7087214040 steps=  732 RMS= 0.93028E-03 Markov E=    -409.1881650     t=   812761.2
Qu     199372 E=     -409.9825265943 steps=  475 RMS= 0.76928E-03 Markov E=    -409.7087214     t=   812762.8
Qu     199373 E=     -406.1732823472 steps=  485 RMS= 0.94003E-03 Markov E=    -409.9825266     t=   812764.4
Qu     199374 E=     -397.1051541189 steps=  942 RMS= 0.87394E-03 Markov E=    -409.9825266     t=   812768.4
Qu     199375 E=     -398.4844135983 steps=  715 RMS= 0.63764E-03 Markov E=    -409.9825266     t=   812771.2
Qu     199376 E=     -407.8522915183 steps=  453 RMS= 0.78422E-03 Markov E=    -409.9825266     t=   812772.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199377  did not converge
Qu     199377 E=     2081.8245043253 steps=  979 RMS= 0.53873E-01 Markov E=    -409.9825266     t=   812777.2
Qu     199378 E=     -409.9825205848 steps=  369 RMS= 0.74795E-03 Markov E=    -409.9825266     t=   812778.2
Qu     199379 E=     -406.2160310782 steps=  429 RMS= 0.75196E-03 Markov E=    -409.9825206     t=   812779.6
Qu     199380 E=     -401.3590254946 steps=  529 RMS= 0.92822E-03 Markov E=    -409.9825206     t=   812781.4
Qu     199381 E=     -406.8579582761 steps=  465 RMS= 0.74781E-03 Markov E=    -409.9825206     t=   812782.9
Qu     199382 E=     -409.9824133747 steps=  344 RMS= 0.70186E-03 Markov E=    -409.9825206     t=   812783.9
Qu     199383 E=     -392.7617594878 steps=  973 RMS= 0.90306E-03 Markov E=    -409.9824134     t=   812788.2
Qu     199384 E=     -406.2160106728 steps=  635 RMS= 0.90074E-03 Markov E=    -409.9824134     t=   812790.7
Qu     199385 E=     -406.2160242385 steps=  483 RMS= 0.91150E-03 Markov E=    -409.9824134     t=   812792.3
Qu     199386 E=     -409.7093748677 steps=  751 RMS= 0.98769E-03 Markov E=    -409.9824134     t=   812795.4
Qu     199387 E=     -406.2170485243 steps=  488 RMS= 0.94397E-03 Markov E=    -409.7093749     t=   812797.1
Qu     199388 E=     -404.5909738821 steps=  752 RMS= 0.90676E-03 Markov E=    -409.7093749     t=   812800.2
Qu     199389 E=     -409.7087190773 steps=  351 RMS= 0.87695E-03 Markov E=    -409.7093749     t=   812801.1
Qu     199390 E=     -393.8754686774 steps=  683 RMS= 0.98023E-03 Markov E=    -409.7087191     t=   812803.9
Qu     199391 E=     -394.5056317452 steps=  992 RMS= 0.95477E-03 Markov E=    -409.7087191     t=   812808.3
Qu     199392 E=     -409.7087021222 steps=  405 RMS= 0.79000E-03 Markov E=    -409.7087191     t=   812809.5
Qu     199393 E=     -409.9825270409 steps=  562 RMS= 0.58487E-03 Markov E=    -409.7087021     t=   812811.6
Qu     199394 E=     -397.6850939068 steps=  695 RMS= 0.66990E-03 Markov E=    -409.9825270     t=   812814.4
Qu     199395 E=     -401.1300776452 steps=  897 RMS= 0.97625E-03 Markov E=    -409.9825270     t=   812818.3
Qu     199396 E=     -395.1422628428 steps=  966 RMS= 0.89764E-03 Markov E=    -409.9825270     t=   812822.5
Qu     199397 E=     -395.2897563610 steps=  694 RMS= 0.89860E-03 Markov E=    -409.9825270     t=   812825.2
Qu     199398 E=     -405.7853578720 steps=  411 RMS= 0.95197E-03 Markov E=    -409.9825270     t=   812826.4
Qu     199399 E=     -403.7350808257 steps=  611 RMS= 0.99514E-03 Markov E=    -409.9825270     t=   812828.7
Qu     199400 E=     -403.2954332106 steps=  430 RMS= 0.99255E-03 Markov E=    -409.9825270     t=   812830.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     199401 E=     -409.9825351965 steps=  716 RMS= 0.77255E-03 Markov E=    -409.9825270     t=   812833.0
Qu     199402 E=     -398.8540681733 steps=  375 RMS= 0.96464E-03 Markov E=    -409.9825352     t=   812834.1
Qu     199403 E=     -402.6063133429 steps=  456 RMS= 0.96863E-03 Markov E=    -409.9825352     t=   812835.6
Qu     199404 E=     -394.3512595343 steps=  685 RMS= 0.63443E-03 Markov E=    -409.9825352     t=   812838.2
Qu     199405 E=     -394.8434953225 steps=  758 RMS= 0.92669E-03 Markov E=    -409.9825352     t=   812841.3
Qu     199406 E=     -403.5356465395 steps=  380 RMS= 0.92869E-03 Markov E=    -409.9825352     t=   812842.4
Qu     199407 E=     -398.7568502280 steps=  596 RMS= 0.99215E-03 Markov E=    -403.5356465     t=   812844.6
Qu     199408 E=     -403.5356550910 steps=  442 RMS= 0.99782E-03 Markov E=    -403.5356465     t=   812846.0
Qu     199409 E=     -403.5356095046 steps=  343 RMS= 0.98454E-03 Markov E=    -403.5356551     t=   812847.0
Qu     199410 E=     -399.9270095871 steps=  589 RMS= 0.92309E-03 Markov E=    -403.5356095     t=   812849.2
Qu     199411 E=     -403.5356411375 steps=  374 RMS= 0.81459E-03 Markov E=    -403.5356095     t=   812850.3
Qu     199412 E=     -407.0275056495 steps= 1074 RMS= 0.96592E-03 Markov E=    -403.5356411     t=   812855.3
Qu     199413 E=     -407.5595713791 steps=  439 RMS= 0.95265E-03 Markov E=    -407.0275056     t=   812856.7
Qu     199414 E=     -406.1764957978 steps=  417 RMS= 0.81561E-03 Markov E=    -407.5595714     t=   812858.0
Qu     199415 E=     -407.5595556551 steps=  440 RMS= 0.97941E-03 Markov E=    -407.5595714     t=   812859.4
Qu     199416 E=     -407.5595532916 steps=  377 RMS= 0.98725E-03 Markov E=    -407.5595557     t=   812860.5
Qu     199417 E=     -397.6783218141 steps=  459 RMS= 0.92304E-03 Markov E=    -407.5595533     t=   812862.0
Qu     199418 E=     -408.9586250149 steps=  416 RMS= 0.94455E-03 Markov E=    -407.5595533     t=   812863.2
Qu     199419 E=     -408.9586281822 steps=  352 RMS= 0.74435E-03 Markov E=    -408.9586250     t=   812864.2
Qu     199420 E=     -408.9586264170 steps=  400 RMS= 0.95237E-03 Markov E=    -408.9586282     t=   812865.5
Qu     199421 E=     -408.9586149015 steps=  438 RMS= 0.90403E-03 Markov E=    -408.9586264     t=   812866.9
Qu     199422 E=     -409.9578340452 steps=  449 RMS= 0.58447E-03 Markov E=    -408.9586149     t=   812868.3
Qu     199423 E=     -404.7273255531 steps=  497 RMS= 0.88770E-03 Markov E=    -409.9578340     t=   812870.0
Qu     199424 E=     -409.9578294503 steps=  450 RMS= 0.99798E-03 Markov E=    -409.9578340     t=   812871.5
Qu     199425 E=     -409.9577955087 steps=  344 RMS= 0.96652E-03 Markov E=    -409.9578295     t=   812872.5
Qu     199426 E=     -399.4614484223 steps=  507 RMS= 0.97903E-03 Markov E=    -409.9577955     t=   812874.3
Qu     199427 E=     -408.9655951635 steps=  412 RMS= 0.98357E-03 Markov E=    -409.9577955     t=   812875.5
Qu     199428 E=     2081.5239363435 steps=  435 RMS= 0.94274E-03 Markov E=    -409.9577955     t=   812876.9
Qu     199429 E=     -408.9655777700 steps=  376 RMS= 0.90535E-03 Markov E=    -409.9577955     t=   812878.0
Qu     199430 E=     -409.9578214655 steps=  335 RMS= 0.91126E-03 Markov E=    -409.9577955     t=   812879.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199431  did not converge
Qu     199431 E=   612783.7702822703 steps= 5139 RMS= 0.12863E-01 Markov E=    -409.9578215     t=   812907.8
Qu     199432 E=     -409.3822796184 steps=  479 RMS= 0.99212E-03 Markov E=    -409.9578215     t=   812909.4
Qu     199433 E=     -404.3770138463 steps=  498 RMS= 0.75378E-03 Markov E=    -409.3822796     t=   812911.0
Qu     199434 E=     -395.4470645104 steps=  585 RMS= 0.94089E-03 Markov E=    -409.3822796     t=   812913.2
Qu     199435 E=     -409.3821517589 steps=  437 RMS= 0.95714E-03 Markov E=    -409.3822796     t=   812914.6
Qu     199436 E=     -409.9578320918 steps=  453 RMS= 0.88627E-03 Markov E=    -409.3821518     t=   812916.0
Qu     199437 E=     -401.0357422942 steps=  671 RMS= 0.78718E-03 Markov E=    -409.9578321     t=   812918.6
Qu     199438 E=     -409.9578131662 steps=  757 RMS= 0.82961E-03 Markov E=    -409.9578321     t=   812921.7
Qu     199439 E=     -384.3515334826 steps=  836 RMS= 0.87842E-03 Markov E=    -409.9578132     t=   812925.1
Qu     199440 E=     -409.9578292431 steps=  395 RMS= 0.93642E-03 Markov E=    -409.9578132     t=   812926.3
Qu     199441 E=     -409.9578175517 steps=  372 RMS= 0.83167E-03 Markov E=    -409.9578292     t=   812927.3
Qu     199442 E=     -404.2978472968 steps=  518 RMS= 0.97019E-03 Markov E=    -409.9578176     t=   812929.1
Qu     199443 E=     -409.9577970538 steps=  367 RMS= 0.97845E-03 Markov E=    -409.9578176     t=   812930.2
Qu     199444 E=     -408.9656021976 steps=  385 RMS= 0.81098E-03 Markov E=    -409.9577971     t=   812931.4
Qu     199445 E=     -409.9578174992 steps=  400 RMS= 0.87845E-03 Markov E=    -409.9577971     t=   812932.6
Qu     199446 E=     -401.4584702419 steps=  668 RMS= 0.84445E-03 Markov E=    -409.9578175     t=   812935.2
Qu     199447 E=     -409.9578255437 steps=  520 RMS= 0.81859E-03 Markov E=    -409.9578175     t=   812937.1
Qu     199448 E=     -393.7504806572 steps=  820 RMS= 0.88054E-03 Markov E=    -409.9578255     t=   812940.6
Qu     199449 E=     -409.9578047986 steps=  448 RMS= 0.83017E-03 Markov E=    -409.9578255     t=   812942.0
Qu     199450 E=     -387.9543426570 steps=  469 RMS= 0.72029E-03 Markov E=    -409.9578048     t=   812943.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     199451 E=     -409.3822379945 steps=  380 RMS= 0.96127E-03 Markov E=    -409.9578048     t=   812944.7
Qu     199452 E=     -387.4009864327 steps=  938 RMS= 0.94541E-03 Markov E=    -409.3822380     t=   812948.9
Qu     199453 E=     -412.3062839941 steps=  475 RMS= 0.98403E-03 Markov E=    -409.3822380     t=   812950.5
Qu     199454 E=     -412.3062390252 steps=  372 RMS= 0.91864E-03 Markov E=    -412.3062840     t=   812951.6
WARNING - Quench  199455  did not converge
Qu     199455 E=  1006406.3217368870 steps=10000 RMS= 0.35881     Markov E=    -412.3062390     t=   813007.7
Qu     199456 E=     -408.9757257373 steps=  501 RMS= 0.85774E-03 Markov E=    -412.3062390     t=   813009.4
Qu     199457 E=     -393.9028838065 steps=  908 RMS= 0.98346E-03 Markov E=    -412.3062390     t=   813013.3
Qu     199458 E=     -405.9367264154 steps=  827 RMS= 0.71730E-03 Markov E=    -412.3062390     t=   813016.7
Qu     199459 E=     -407.8411562045 steps=  871 RMS= 0.94838E-03 Markov E=    -412.3062390     t=   813020.4
Qu     199460 E=     -404.1432774615 steps=  444 RMS= 0.93043E-03 Markov E=    -412.3062390     t=   813021.9
Qu     199461 E=     -397.0971178715 steps=  477 RMS= 0.77043E-03 Markov E=    -412.3062390     t=   813023.4
Qu     199462 E=     -409.3822782252 steps=  421 RMS= 0.90678E-03 Markov E=    -412.3062390     t=   813024.7
Qu     199463 E=     -393.2212970300 steps=  843 RMS= 0.54697E-03 Markov E=    -412.3062390     t=   813028.2
Qu     199464 E=     -412.3062811071 steps=  409 RMS= 0.73583E-03 Markov E=    -412.3062390     t=   813029.5
Qu     199465 E=     -404.1432770909 steps=  528 RMS= 0.78185E-03 Markov E=    -412.3062811     t=   813031.4
Qu     199466 E=     -404.4759092941 steps=  662 RMS= 0.78052E-03 Markov E=    -412.3062811     t=   813034.0
Qu     199467 E=     -412.3062690079 steps=  397 RMS= 0.76912E-03 Markov E=    -412.3062811     t=   813035.2
Qu     199468 E=     -409.3822924367 steps=  416 RMS= 0.95039E-03 Markov E=    -412.3062690     t=   813036.5
Qu     199469 E=     -404.1432539103 steps=  525 RMS= 0.94924E-03 Markov E=    -412.3062690     t=   813038.4
Qu     199470 E=     -392.2055032374 steps=  928 RMS= 0.97337E-03 Markov E=    -412.3062690     t=   813042.6
Qu     199471 E=     -388.5613899740 steps=  560 RMS= 0.73213E-03 Markov E=    -412.3062690     t=   813044.6
Qu     199472 E=     -409.9577926005 steps=  427 RMS= 0.90895E-03 Markov E=    -412.3062690     t=   813045.9
Qu     199473 E=     -409.3822659657 steps=  380 RMS= 0.96875E-03 Markov E=    -409.9577926     t=   813047.1
Qu     199474 E=     -407.9527162391 steps=  816 RMS= 0.63789E-03 Markov E=    -409.3822660     t=   813050.4
Qu     199475 E=     -409.3823062608 steps=  450 RMS= 0.88411E-03 Markov E=    -409.3822660     t=   813051.8
Qu     199476 E=     -400.0525154281 steps=  544 RMS= 0.90055E-03 Markov E=    -409.3823063     t=   813053.8
Qu     199477 E=     -404.2976441420 steps=  494 RMS= 0.90311E-03 Markov E=    -409.3823063     t=   813055.5
Qu     199478 E=     -366.8571397762 steps=  643 RMS= 0.67788E-03 Markov E=    -404.2976441     t=   813058.0
Qu     199479 E=     -404.2976309478 steps=  311 RMS= 0.80061E-03 Markov E=    -404.2976441     t=   813058.9
Qu     199480 E=     -397.6510486090 steps=  491 RMS= 0.93777E-03 Markov E=    -404.2976309     t=   813060.5
Qu     199481 E=     -395.8724988986 steps=  459 RMS= 0.82931E-03 Markov E=    -404.2976309     t=   813062.0
Qu     199482 E=     -408.5108467258 steps=  384 RMS= 0.95623E-03 Markov E=    -404.2976309     t=   813063.1
Qu     199483 E=     -397.6510754472 steps=  605 RMS= 0.73033E-03 Markov E=    -408.5108467     t=   813065.4
Qu     199484 E=     -408.9586283837 steps=  533 RMS= 0.97054E-03 Markov E=    -408.5108467     t=   813067.4
Qu     199485 E=     -408.9586278613 steps=  439 RMS= 0.96496E-03 Markov E=    -408.9586284     t=   813068.8
Qu     199486 E=     2976.5365967789 steps=  852 RMS= 0.91035E-03 Markov E=    -408.9586279     t=   813072.4
Qu     199487 E=     -408.9586248174 steps=  391 RMS= 0.99063E-03 Markov E=    -408.9586279     t=   813073.6
Qu     199488 E=     -408.9586311568 steps=  464 RMS= 0.94784E-03 Markov E=    -408.9586248     t=   813075.2
Qu     199489 E=     -408.4206510998 steps=  484 RMS= 0.96765E-03 Markov E=    -408.9586312     t=   813076.8
Qu     199490 E=     -396.2765663077 steps=  449 RMS= 0.91473E-03 Markov E=    -408.4206511     t=   813078.3
Qu     199491 E=     -403.7572626374 steps=  721 RMS= 0.99220E-03 Markov E=    -408.4206511     t=   813081.2
Qu     199492 E=     -403.7571914510 steps=  383 RMS= 0.94975E-03 Markov E=    -403.7572626     t=   813082.4
Qu     199493 E=     -403.7571791740 steps=  373 RMS= 0.90301E-03 Markov E=    -403.7571915     t=   813083.5
Qu     199494 E=     -403.7571867839 steps=  429 RMS= 0.75091E-03 Markov E=    -403.7571792     t=   813084.8
Qu     199495 E=     -395.5315123324 steps=  760 RMS= 0.56687E-03 Markov E=    -403.7571868     t=   813088.0
Qu     199496 E=     -408.2192001699 steps=  537 RMS= 0.92194E-03 Markov E=    -403.7571868     t=   813089.9
Qu     199497 E=     -340.2700470484 steps=  547 RMS= 0.70525E-03 Markov E=    -408.2192002     t=   813091.9
Qu     199498 E=     -404.0976627520 steps=  417 RMS= 0.84938E-03 Markov E=    -408.2192002     t=   813093.1
Qu     199499 E=     -395.8098708117 steps=  880 RMS= 0.98515E-03 Markov E=    -404.0976628     t=   813097.0
Qu     199500 E=     3286.5672097152 steps=  614 RMS= 0.90942E-03 Markov E=    -404.0976628     t=   813099.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     199501 E=     -407.8844450533 steps=  572 RMS= 0.85263E-03 Markov E=    -404.0976628     t=   813101.5
Qu     199502 E=     -404.4614979537 steps=  535 RMS= 0.99435E-03 Markov E=    -407.8844451     t=   813103.4
Qu     199503 E=     -401.0495003176 steps=  523 RMS= 0.95900E-03 Markov E=    -407.8844451     t=   813105.3
Qu     199504 E=     -409.5978142913 steps=  366 RMS= 0.90034E-03 Markov E=    -407.8844451     t=   813106.4
Qu     199505 E=     -398.3098043943 steps=  679 RMS= 0.98185E-03 Markov E=    -409.5978143     t=   813109.1
Qu     199506 E=     -389.1614279258 steps=  794 RMS= 0.74552E-03 Markov E=    -409.5978143     t=   813112.3
Qu     199507 E=     -405.1160693173 steps=  682 RMS= 0.96624E-03 Markov E=    -409.5978143     t=   813115.1
Qu     199508 E=     -402.8364407132 steps=  421 RMS= 0.81878E-03 Markov E=    -409.5978143     t=   813116.4
Qu     199509 E=     -384.1196289843 steps=  809 RMS= 0.81089E-03 Markov E=    -409.5978143     t=   813119.9
Qu     199510 E=     -409.5977695621 steps=  316 RMS= 0.92037E-03 Markov E=    -409.5978143     t=   813120.8
Qu     199511 E=     2092.7909937341 steps=  697 RMS= 0.85842E-03 Markov E=    -409.5977696     t=   813123.5
Qu     199512 E=     -399.7049602389 steps=  719 RMS= 0.96115E-03 Markov E=    -409.5977696     t=   813126.5
Qu     199513 E=     -406.3624937473 steps=  378 RMS= 0.98186E-03 Markov E=    -409.5977696     t=   813127.6
Qu     199514 E=     -404.6836088219 steps=  464 RMS= 0.99253E-03 Markov E=    -409.5977696     t=   813129.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199515  did not converge
Qu     199515 E=   560917.2726854443 steps= 6443 RMS= 0.11524E-01 Markov E=    -409.5977696     t=   813164.8
Qu     199516 E=     -394.7584029585 steps=  465 RMS= 0.91726E-03 Markov E=    -409.5977696     t=   813166.3
Qu     199517 E=     -402.9546463289 steps=  355 RMS= 0.97680E-03 Markov E=    -409.5977696     t=   813167.4
Qu     199518 E=     -409.5978077156 steps=  479 RMS= 0.84242E-03 Markov E=    -409.5977696     t=   813169.0
Qu     199519 E=     -392.4991358616 steps=  833 RMS= 0.65648E-03 Markov E=    -409.5978077     t=   813172.5
Qu     199520 E=     -385.4440746311 steps=  813 RMS= 0.99030E-03 Markov E=    -409.5978077     t=   813175.9
Qu     199521 E=     2971.5165059279 steps=  500 RMS= 0.96830E-03 Markov E=    -409.5978077     t=   813177.6
Qu     199522 E=     -379.6085755297 steps=  961 RMS= 0.75332E-03 Markov E=    -409.5978077     t=   813181.8
Qu     199523 E=     -392.8814535493 steps=  804 RMS= 0.86433E-03 Markov E=    -409.5978077     t=   813185.0
Qu     199524 E=     -409.5978114343 steps=  351 RMS= 0.67200E-03 Markov E=    -409.5978077     t=   813186.0
Qu     199525 E=     -408.2880426442 steps=  588 RMS= 0.93213E-03 Markov E=    -409.5978114     t=   813188.3
Qu     199526 E=     -391.5958225236 steps=  449 RMS= 0.98279E-03 Markov E=    -409.5978114     t=   813189.8
Qu     199527 E=     -398.4414124682 steps=  618 RMS= 0.82892E-03 Markov E=    -409.5978114     t=   813192.2
Qu     199528 E=     -397.4119965219 steps=  552 RMS= 0.73117E-03 Markov E=    -409.5978114     t=   813194.2
Qu     199529 E=     -409.5977950470 steps=  333 RMS= 0.94870E-03 Markov E=    -409.5978114     t=   813195.1
Qu     199530 E=     -398.4411413982 steps=  740 RMS= 0.82554E-03 Markov E=    -409.5977950     t=   813198.2
Qu     199531 E=     -405.1957273430 steps=  744 RMS= 0.87733E-03 Markov E=    -409.5977950     t=   813201.3
Qu     199532 E=     -400.7296605831 steps=  568 RMS= 0.77959E-03 Markov E=    -409.5977950     t=   813203.4
Qu     199533 E=     -395.6497170579 steps=  521 RMS= 0.97400E-03 Markov E=    -409.5977950     t=   813205.3
WARNING - Quench  199534  did not converge
Qu     199534 E=   968835.6191467365 steps=10000 RMS=  14.246     Markov E=    -409.5977950     t=   813262.1
Qu     199535 E=     -408.7155436438 steps=  440 RMS= 0.80923E-03 Markov E=    -409.5977950     t=   813263.5
Qu     199536 E=     -398.5813761834 steps=  441 RMS= 0.93320E-03 Markov E=    -408.7155436     t=   813264.9
Qu     199537 E=     -408.2224303891 steps=  660 RMS= 0.56121E-03 Markov E=    -408.7155436     t=   813267.6
Qu     199538 E=     -399.8213091185 steps=  782 RMS= 0.97396E-03 Markov E=    -408.7155436     t=   813270.9
Qu     199539 E=     2970.2636313009 steps=  761 RMS= 0.97382E-03 Markov E=    -408.7155436     t=   813274.1
Qu     199540 E=     -406.8689513453 steps=  484 RMS= 0.90347E-03 Markov E=    -408.7155436     t=   813275.8
Qu     199541 E=     -406.9446844482 steps=  400 RMS= 0.77301E-03 Markov E=    -406.8689513     t=   813277.0
Qu     199542 E=     -405.3117432165 steps=  665 RMS= 0.76420E-03 Markov E=    -406.9446844     t=   813279.7
Qu     199543 E=     -395.6218129597 steps=  698 RMS= 0.95803E-03 Markov E=    -406.9446844     t=   813282.5
Qu     199544 E=     -392.3411426772 steps=  837 RMS= 0.75861E-03 Markov E=    -406.9446844     t=   813286.0
Qu     199545 E=     -399.7842501278 steps=  457 RMS= 0.95472E-03 Markov E=    -406.9446844     t=   813287.5
Qu     199546 E=     -394.7502967728 steps=  502 RMS= 0.96926E-03 Markov E=    -406.9446844     t=   813289.2
Qu     199547 E=     -396.6829147272 steps=  868 RMS= 0.91600E-03 Markov E=    -406.9446844     t=   813292.9
Qu     199548 E=     -405.1709064886 steps=  378 RMS= 0.95180E-03 Markov E=    -406.9446844     t=   813294.0
Qu     199549 E=     -391.7578203446 steps=  432 RMS= 0.90867E-03 Markov E=    -405.1709065     t=   813295.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199550  did not converge
Qu     199550 E=   560904.8488858077 steps= 6969 RMS= 0.18320E-01 Markov E=    -405.1709065     t=   813333.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     199551 E=     -408.4698837738 steps=  792 RMS= 0.82120E-03 Markov E=    -405.1709065     t=   813336.8
Qu     199552 E=     -405.2921335289 steps=  623 RMS= 0.97879E-03 Markov E=    -408.4698838     t=   813339.2
Qu     199553 E=     -403.8282720289 steps= 1370 RMS= 0.96888E-03 Markov E=    -408.4698838     t=   813345.7
Qu     199554 E=     -408.4698728841 steps=  378 RMS= 0.90357E-03 Markov E=    -408.4698838     t=   813346.8
Qu     199555 E=     -403.7975388636 steps=  642 RMS= 0.87728E-03 Markov E=    -408.4698729     t=   813349.3
Qu     199556 E=     -405.3116633701 steps=  723 RMS= 0.93386E-03 Markov E=    -408.4698729     t=   813352.2
Qu     199557 E=     -408.4698928021 steps=  874 RMS= 0.79651E-03 Markov E=    -408.4698729     t=   813356.1
Qu     199558 E=     -390.0377671825 steps=  553 RMS= 0.84651E-03 Markov E=    -408.4698928     t=   813358.0
Qu     199559 E=     -409.4371425892 steps=  784 RMS= 0.90171E-03 Markov E=    -408.4698928     t=   813361.2
Qu     199560 E=     -403.6012211206 steps=  519 RMS= 0.95407E-03 Markov E=    -409.4371426     t=   813363.1
Qu     199561 E=     -409.4698679831 steps=  374 RMS= 0.99235E-03 Markov E=    -409.4371426     t=   813364.1
Qu     199562 E=     -391.3618257066 steps=  633 RMS= 0.97127E-03 Markov E=    -409.4698680     t=   813366.6
Qu     199563 E=     -383.4164611040 steps= 1043 RMS= 0.88508E-03 Markov E=    -409.4698680     t=   813371.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199564  did not converge
Qu     199564 E=   388511.8245388214 steps= 8713 RMS= 0.30069E-02 Markov E=    -409.4698680     t=   813419.3
Qu     199565 E=     -405.3117572103 steps=  541 RMS= 0.80772E-03 Markov E=    -409.4698680     t=   813421.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199566  did not converge
Qu     199566 E=   402693.9874596419 steps= 7998 RMS= 0.21746E-01 Markov E=    -409.4698680     t=   813466.4
Qu     199567 E=     -409.4699219868 steps=  415 RMS= 0.76648E-03 Markov E=    -409.4698680     t=   813467.7
Qu     199568 E=     -409.4699257478 steps=  434 RMS= 0.93517E-03 Markov E=    -409.4699220     t=   813469.0
Qu     199569 E=     -400.0101561397 steps=  400 RMS= 0.99523E-03 Markov E=    -409.4699257     t=   813470.2
Qu     199570 E=     -409.4699358685 steps=  737 RMS= 0.99253E-03 Markov E=    -409.4699257     t=   813473.3
Qu     199571 E=     -392.5035902301 steps=  728 RMS= 0.97442E-03 Markov E=    -409.4699359     t=   813476.3
Qu     199572 E=     -409.4699314405 steps=  447 RMS= 0.79734E-03 Markov E=    -409.4699359     t=   813477.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199573  did not converge
Qu     199573 E=   560916.8169496541 steps= 7780 RMS= 0.16855E-01 Markov E=    -409.4699314     t=   813521.2
Qu     199574 E=     -395.8024776510 steps=  559 RMS= 0.78012E-03 Markov E=    -409.4699314     t=   813523.2
Qu     199575 E=     -399.3706596374 steps=  721 RMS= 0.99652E-03 Markov E=    -409.4699314     t=   813526.3
Qu     199576 E=     3298.6804918870 steps=  806 RMS= 0.80741E-03 Markov E=    -409.4699314     t=   813529.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199577  did not converge
Qu     199577 E=     -405.3464905555 steps=  993 RMS= 0.26117E-01 Markov E=    -409.4699314     t=   813534.2
Qu     199578 E=     -405.3117485885 steps=  484 RMS= 0.96799E-03 Markov E=    -409.4699314     t=   813535.8
Qu     199579 E=     -409.6553626020 steps=  384 RMS= 0.87706E-03 Markov E=    -409.4699314     t=   813537.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199580  did not converge
Qu     199580 E=     -398.1617786886 steps=  998 RMS= 0.17552E-01 Markov E=    -409.6553626     t=   813541.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199581  did not converge
Qu     199581 E=   430831.8486336911 steps= 6772 RMS= 0.78226E-02 Markov E=    -409.6553626     t=   813579.9
Qu     199582 E=     -403.7032629735 steps= 1069 RMS= 0.88912E-03 Markov E=    -409.6553626     t=   813584.9
Qu     199583 E=     -408.7155449719 steps=  509 RMS= 0.99752E-03 Markov E=    -409.6553626     t=   813586.7
Qu     199584 E=     -404.0241002699 steps=  482 RMS= 0.96242E-03 Markov E=    -408.7155450     t=   813588.3
Qu     199585 E=     -409.6553654615 steps=  547 RMS= 0.88694E-03 Markov E=    -408.7155450     t=   813590.3
Qu     199586 E=     -398.8469576561 steps=  556 RMS= 0.93933E-03 Markov E=    -409.6553655     t=   813592.3
Qu     199587 E=     -400.7681245297 steps=  537 RMS= 0.88678E-03 Markov E=    -409.6553655     t=   813594.2
Qu     199588 E=     2072.4257305141 steps= 1196 RMS= 0.97984E-03 Markov E=    -409.6553655     t=   813599.6
Qu     199589 E=     -400.7681024040 steps=  615 RMS= 0.87429E-03 Markov E=    -409.6553655     t=   813601.9
Qu     199590 E=     -409.6553553579 steps=  386 RMS= 0.87592E-03 Markov E=    -409.6553655     t=   813603.1
Qu     199591 E=     -401.9454158175 steps=  750 RMS= 0.56419E-03 Markov E=    -409.6553554     t=   813606.1
Qu     199592 E=     -409.6553437340 steps=  348 RMS= 0.87861E-03 Markov E=    -409.6553554     t=   813607.1
Qu     199593 E=     3262.0091131639 steps=  598 RMS= 0.94315E-03 Markov E=    -409.6553437     t=   813609.4
Qu     199594 E=     -405.5732967660 steps=  487 RMS= 0.83979E-03 Markov E=    -409.6553437     t=   813611.0
Qu     199595 E=     -405.5732833271 steps=  625 RMS= 0.87401E-03 Markov E=    -409.6553437     t=   813613.5
Qu     199596 E=     2977.7382839387 steps=  750 RMS= 0.97053E-03 Markov E=    -409.6553437     t=   813616.5
Qu     199597 E=     -400.7680533543 steps=  515 RMS= 0.96161E-03 Markov E=    -409.6553437     t=   813618.3
Qu     199598 E=     2986.5580237714 steps=  721 RMS= 0.91203E-03 Markov E=    -409.6553437     t=   813621.1
Qu     199599 E=     -394.0714742893 steps=  691 RMS= 0.98867E-03 Markov E=    -409.6553437     t=   813623.8
Qu     199600 E=     -397.4841909013 steps=  749 RMS= 0.62459E-03 Markov E=    -409.6553437     t=   813626.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     199601 E=     -406.4401141012 steps=  426 RMS= 0.96166E-03 Markov E=    -409.6553437     t=   813628.2
Qu     199602 E=     -400.7707959309 steps=  622 RMS= 0.96538E-03 Markov E=    -409.6553437     t=   813630.6
Qu     199603 E=     -394.6339874238 steps=  482 RMS= 0.97659E-03 Markov E=    -409.6553437     t=   813632.2
Qu     199604 E=     -400.7681209662 steps=  636 RMS= 0.84782E-03 Markov E=    -409.6553437     t=   813634.7
Qu     199605 E=     -408.7204659140 steps=  401 RMS= 0.89002E-03 Markov E=    -409.6553437     t=   813635.9
Qu     199606 E=     -405.5732806649 steps=  454 RMS= 0.98029E-03 Markov E=    -409.6553437     t=   813637.4
Qu     199607 E=     -409.6553534439 steps=  346 RMS= 0.81090E-03 Markov E=    -409.6553437     t=   813638.4
Qu     199608 E=     -399.3818621121 steps=  471 RMS= 0.93203E-03 Markov E=    -409.6553534     t=   813639.9
Qu     199609 E=     -402.6213013854 steps=  636 RMS= 0.82890E-03 Markov E=    -409.6553534     t=   813642.4
Qu     199610 E=     -409.6553608944 steps=  394 RMS= 0.85592E-03 Markov E=    -409.6553534     t=   813643.6
Qu     199611 E=     -405.5732915204 steps=  682 RMS= 0.91747E-03 Markov E=    -409.6553609     t=   813646.3
Qu     199612 E=     -403.3919294185 steps=  380 RMS= 0.87960E-03 Markov E=    -409.6553609     t=   813647.4
Qu     199613 E=     -409.6553632134 steps=  426 RMS= 0.67167E-03 Markov E=    -409.6553609     t=   813648.7
Qu     199614 E=     -409.6553604806 steps=  374 RMS= 0.94358E-03 Markov E=    -409.6553632     t=   813649.8
Qu     199615 E=   161530.8988566363 steps= 6533 RMS= 0.75341E-03 Markov E=    -409.6553605     t=   813686.5
Qu     199616 E=     -405.5732793718 steps=  471 RMS= 0.89777E-03 Markov E=    -409.6553605     t=   813688.1
Qu     199617 E=     -400.5098430562 steps=  718 RMS= 0.93987E-03 Markov E=    -409.6553605     t=   813691.0
Qu     199618 E=     -390.9568437764 steps=  525 RMS= 0.97955E-03 Markov E=    -409.6553605     t=   813692.9
Qu     199619 E=     -400.7681587110 steps=  565 RMS= 0.75734E-03 Markov E=    -409.6553605     t=   813695.0
Qu     199620 E=     -394.6469598391 steps=  796 RMS= 0.82548E-03 Markov E=    -409.6553605     t=   813698.4
Qu     199621 E=     -409.6553456709 steps=  364 RMS= 0.93284E-03 Markov E=    -409.6553605     t=   813699.4
Qu     199622 E=     -408.7155073107 steps=  458 RMS= 0.97046E-03 Markov E=    -409.6553457     t=   813700.9
Qu     199623 E=     -400.5134295275 steps=  955 RMS= 0.45758E-03 Markov E=    -409.6553457     t=   813705.1
Qu     199624 E=     -400.7681248756 steps=  740 RMS= 0.69434E-03 Markov E=    -409.6553457     t=   813708.1
Qu     199625 E=     -409.6553389448 steps=  340 RMS= 0.93202E-03 Markov E=    -409.6553457     t=   813709.1
Qu     199626 E=     -398.1444971746 steps=  756 RMS= 0.92824E-03 Markov E=    -409.6553389     t=   813712.2
Qu     199627 E=     -398.1636791288 steps=  811 RMS= 0.68887E-03 Markov E=    -409.6553389     t=   813715.6
Qu     199628 E=     -407.9877753506 steps=  546 RMS= 0.93622E-03 Markov E=    -409.6553389     t=   813717.6
Qu     199629 E=     -405.5732800812 steps=  470 RMS= 0.80707E-03 Markov E=    -409.6553389     t=   813719.2
Qu     199630 E=     -402.5859202023 steps=  433 RMS= 0.96018E-03 Markov E=    -409.6553389     t=   813720.5
Qu     199631 E=     -388.7531201064 steps=  604 RMS= 0.90973E-03 Markov E=    -409.6553389     t=   813722.8
Qu     199632 E=     -395.0083294180 steps=  512 RMS= 0.78727E-03 Markov E=    -409.6553389     t=   813724.6
Qu     199633 E=     -402.1324829047 steps=  800 RMS= 0.65394E-03 Markov E=    -409.6553389     t=   813728.0
Qu     199634 E=     -405.5733404409 steps=  471 RMS= 0.92962E-03 Markov E=    -409.6553389     t=   813729.6
Qu     199635 E=     -400.7681446855 steps=  632 RMS= 0.67981E-03 Markov E=    -409.6553389     t=   813732.1
Qu     199636 E=     -400.9876911365 steps=  858 RMS= 0.68730E-03 Markov E=    -409.6553389     t=   813735.8
Qu     199637 E=     2974.1424330284 steps=  821 RMS= 0.95226E-03 Markov E=    -409.6553389     t=   813739.3
Qu     199638 E=     -405.9446512079 steps=  745 RMS= 0.94647E-03 Markov E=    -409.6553389     t=   813742.4
Qu     199639 E=     -406.5207206454 steps=  580 RMS= 0.91219E-03 Markov E=    -409.6553389     t=   813744.6
Qu     199640 E=     -408.7204941738 steps=  435 RMS= 0.95094E-03 Markov E=    -409.6553389     t=   813746.0
Qu     199641 E=     -400.7681239244 steps=  473 RMS= 0.91808E-03 Markov E=    -409.6553389     t=   813747.6
Qu     199642 E=     -406.4576879938 steps=  390 RMS= 0.93178E-03 Markov E=    -409.6553389     t=   813748.7
Qu     199643 E=     -408.7204660192 steps=  404 RMS= 0.94779E-03 Markov E=    -409.6553389     t=   813750.0
Qu     199644 E=     -398.1993108437 steps=  780 RMS= 0.95868E-03 Markov E=    -409.6553389     t=   813753.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199645  did not converge
Qu     199645 E=   560914.2408244017 steps= 7678 RMS= 0.79260E-02 Markov E=    -409.6553389     t=   813795.4
Qu     199646 E=     -394.6340235241 steps=  543 RMS= 0.95141E-03 Markov E=    -409.6553389     t=   813797.3
Qu     199647 E=     -408.2487946450 steps=  685 RMS= 0.78848E-03 Markov E=    -409.6553389     t=   813800.1
Qu     199648 E=     -394.1497958757 steps=  589 RMS= 0.98755E-03 Markov E=    -408.2487946     t=   813802.3
Qu     199649 E=     -405.2026650786 steps=  396 RMS= 0.83602E-03 Markov E=    -408.2487946     t=   813803.5
Qu     199650 E=     -410.5815364446 steps=  639 RMS= 0.97983E-03 Markov E=    -408.2487946     t=   813806.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     199651 E=     -404.4186018149 steps=  664 RMS= 0.98456E-03 Markov E=    -410.5815364     t=   813808.7
Qu     199652 E=     -390.0084713995 steps=  660 RMS= 0.71029E-03 Markov E=    -410.5815364     t=   813811.2
Qu     199653 E=   147664.5357991194 steps= 3883 RMS= 0.95568E-03 Markov E=    -410.5815364     t=   813832.4
Qu     199654 E=     -402.6689256723 steps=  657 RMS= 0.47782E-03 Markov E=    -410.5815364     t=   813835.0
Qu     199655 E=     -403.2926868740 steps=  654 RMS= 0.59461E-03 Markov E=    -410.5815364     t=   813837.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199656  did not converge
Qu     199656 E=     -403.6717571423 steps=  987 RMS= 0.88970E-02 Markov E=    -410.5815364     t=   813842.2
Qu     199657 E=     -410.5815268508 steps=  476 RMS= 0.90328E-03 Markov E=    -410.5815364     t=   813843.8
Qu     199658 E=     -410.5815038878 steps=  353 RMS= 0.84909E-03 Markov E=    -410.5815269     t=   813844.8
Qu     199659 E=     -396.7541740997 steps=  621 RMS= 0.99027E-03 Markov E=    -410.5815039     t=   813847.2
Qu     199660 E=     -404.0309697333 steps=  523 RMS= 0.85560E-03 Markov E=    -410.5815039     t=   813849.1
Qu     199661 E=     -408.8866691399 steps=  501 RMS= 0.96960E-03 Markov E=    -410.5815039     t=   813850.8
Qu     199662 E=     -387.6823741064 steps=  633 RMS= 0.95071E-03 Markov E=    -410.5815039     t=   813853.2
Qu     199663 E=     -407.1821167160 steps=  617 RMS= 0.95452E-03 Markov E=    -410.5815039     t=   813855.6
Qu     199664 E=     -410.5815366467 steps=  365 RMS= 0.86104E-03 Markov E=    -410.5815039     t=   813856.6
Qu     199665 E=     -393.0028523726 steps=  941 RMS= 0.83658E-03 Markov E=    -410.5815366     t=   813860.7
Qu     199666 E=     -407.4776725477 steps=  446 RMS= 0.99896E-03 Markov E=    -410.5815366     t=   813862.1
Qu     199667 E=     -395.2352800705 steps=  557 RMS= 0.94980E-03 Markov E=    -407.4776725     t=   813864.2
Qu     199668 E=     -413.0832544277 steps=  376 RMS= 0.78917E-03 Markov E=    -407.4776725     t=   813865.3
Qu     199669 E=     -404.0340444347 steps=  710 RMS= 0.87457E-03 Markov E=    -413.0832544     t=   813868.2
Qu     199670 E=     -406.5117097182 steps=  762 RMS= 0.89937E-03 Markov E=    -413.0832544     t=   813871.4
Qu     199671 E=     -406.5117459918 steps=  470 RMS= 0.65402E-03 Markov E=    -413.0832544     t=   813873.0
Qu     199672 E=     -407.5367803654 steps=  676 RMS= 0.99151E-03 Markov E=    -413.0832544     t=   813875.7
Qu     199673 E=     -406.5117476237 steps=  468 RMS= 0.97053E-03 Markov E=    -413.0832544     t=   813877.3
Qu     199674 E=   147662.8440802163 steps= 4051 RMS= 0.86861E-03 Markov E=    -413.0832544     t=   813899.2
Qu     199675 E=     -413.0832575875 steps=  447 RMS= 0.98038E-03 Markov E=    -413.0832544     t=   813900.6
Qu     199676 E=     -407.5155210238 steps=  557 RMS= 0.80357E-03 Markov E=    -413.0832576     t=   813902.7
Qu     199677 E=     -406.5116905121 steps=  469 RMS= 0.96411E-03 Markov E=    -413.0832576     t=   813904.2
Qu     199678 E=     -401.5916179363 steps=  625 RMS= 0.96899E-03 Markov E=    -413.0832576     t=   813906.6
Qu     199679 E=     -413.0832609280 steps=  392 RMS= 0.92240E-03 Markov E=    -413.0832576     t=   813907.7
Qu     199680 E=     -413.0832428861 steps=  350 RMS= 0.86323E-03 Markov E=    -413.0832609     t=   813908.7
Qu     199681 E=     2993.8095694179 steps= 1533 RMS= 0.90049E-03 Markov E=    -413.0832429     t=   813916.1
Qu     199682 E=     -393.5100778355 steps=  755 RMS= 0.93805E-03 Markov E=    -413.0832429     t=   813919.2
Qu     199683 E=     -413.0832502835 steps=  488 RMS= 0.93110E-03 Markov E=    -413.0832429     t=   813920.8
Qu     199684 E=     -413.0832326416 steps=  349 RMS= 0.95978E-03 Markov E=    -413.0832503     t=   813921.8
Qu     199685 E=     -403.2428745108 steps=  437 RMS= 0.56517E-03 Markov E=    -413.0832326     t=   813923.2
Qu     199686 E=     -406.5117271784 steps=  498 RMS= 0.69998E-03 Markov E=    -413.0832326     t=   813924.9
Qu     199687 E=     -400.6820131129 steps=  702 RMS= 0.98894E-03 Markov E=    -413.0832326     t=   813927.6
Qu     199688 E=     -403.7026501056 steps=  512 RMS= 0.97058E-03 Markov E=    -413.0832326     t=   813929.3
Qu     199689 E=     -407.5847731778 steps=  506 RMS= 0.93390E-03 Markov E=    -413.0832326     t=   813931.1
Qu     199690 E=     -402.9257354027 steps=  595 RMS= 0.92966E-03 Markov E=    -413.0832326     t=   813933.3
Qu     199691 E=     -398.2756148679 steps=  541 RMS= 0.83639E-03 Markov E=    -413.0832326     t=   813935.2
Qu     199692 E=     -405.1899661607 steps=  513 RMS= 0.91399E-03 Markov E=    -413.0832326     t=   813937.0
Qu     199693 E=     -398.9893303857 steps=  663 RMS= 0.72201E-03 Markov E=    -413.0832326     t=   813939.6
Qu     199694 E=     -410.7046266305 steps=  389 RMS= 0.96016E-03 Markov E=    -413.0832326     t=   813940.7
Qu     199695 E=     -407.3205187841 steps=  794 RMS= 0.88034E-03 Markov E=    -413.0832326     t=   813944.0
Qu     199696 E=     -402.6161629660 steps=  685 RMS= 0.97988E-03 Markov E=    -413.0832326     t=   813946.7
Qu     199697 E=     -411.0386567557 steps=  518 RMS= 0.96559E-03 Markov E=    -413.0832326     t=   813948.6
Qu     199698 E=     -396.4796273691 steps=  511 RMS= 0.95292E-03 Markov E=    -411.0386568     t=   813950.3
Qu     199699 E=     -413.0832546109 steps=  447 RMS= 0.99294E-03 Markov E=    -411.0386568     t=   813951.7
Qu     199700 E=     -397.5999128905 steps=  658 RMS= 0.80347E-03 Markov E=    -413.0832546     t=   813954.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     199701 E=     -395.2048273585 steps=  686 RMS= 0.93729E-03 Markov E=    -413.0832546     t=   813957.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     199702 E=   148759.6255217765 steps= 4897 RMS= 0.96626E-03 Markov E=    -413.0832546     t=   813983.3
Qu     199703 E=     3267.3355380802 steps=  532 RMS= 0.83298E-03 Markov E=    -413.0832546     t=   813985.2
Qu     199704 E=     -403.9225988389 steps=  541 RMS= 0.66470E-03 Markov E=    -413.0832546     t=   813987.2
Qu     199705 E=     -394.8567623011 steps=  784 RMS= 0.76108E-03 Markov E=    -413.0832546     t=   813990.6
Qu     199706 E=     -403.4513186010 steps=  426 RMS= 0.97998E-03 Markov E=    -413.0832546     t=   813991.9
Qu     199707 E=     -412.9374609244 steps=  462 RMS= 0.77392E-03 Markov E=    -413.0832546     t=   813993.5
Qu     199708 E=     -406.5406306775 steps=  470 RMS= 0.92488E-03 Markov E=    -412.9374609     t=   813995.0
Qu     199709 E=     -407.3204944670 steps=  504 RMS= 0.77424E-03 Markov E=    -412.9374609     t=   813996.8
Qu     199710 E=     -393.5918617271 steps=  878 RMS= 0.74829E-03 Markov E=    -412.9374609     t=   814000.7
Qu     199711 E=     -404.3641977207 steps=  525 RMS= 0.98334E-03 Markov E=    -412.9374609     t=   814002.5
Qu     199712 E=     -401.6268711527 steps=  615 RMS= 0.66206E-03 Markov E=    -412.9374609     t=   814004.8
Qu     199713 E=     -405.9013990697 steps=  663 RMS= 0.94201E-03 Markov E=    -412.9374609     t=   814007.5
Qu     199714 E=     -397.5824192948 steps=  741 RMS= 0.82673E-03 Markov E=    -412.9374609     t=   814010.6
Qu     199715 E=     -411.2555471791 steps=  472 RMS= 0.87955E-03 Markov E=    -412.9374609     t=   814012.1
Qu     199716 E=     -405.9013959673 steps=  668 RMS= 0.94486E-03 Markov E=    -412.9374609     t=   814014.8
Qu     199717 E=     -404.3642150501 steps=  472 RMS= 0.93412E-03 Markov E=    -412.9374609     t=   814016.3
Qu     199718 E=     -412.9374589475 steps=  396 RMS= 0.88359E-03 Markov E=    -412.9374609     t=   814017.5
Qu     199719 E=     -412.9374465307 steps=  389 RMS= 0.93898E-03 Markov E=    -412.9374589     t=   814018.7
Qu     199720 E=     -401.4567411868 steps=  726 RMS= 0.85649E-03 Markov E=    -412.9374465     t=   814021.7
Qu     199721 E=     -412.9374512780 steps=  483 RMS= 0.98244E-03 Markov E=    -412.9374465     t=   814023.3
Qu     199722 E=     -395.7711849017 steps=  897 RMS= 0.72099E-03 Markov E=    -412.9374513     t=   814027.3
WARNING - Quench  199723  did not converge
Qu     199723 E=   941777.3685196149 steps=10000 RMS=  1.6442     Markov E=    -412.9374513     t=   814083.7
Qu     199724 E=     -405.9014058056 steps=  608 RMS= 0.93601E-03 Markov E=    -412.9374513     t=   814086.0
Qu     199725 E=     -406.5117365235 steps=  556 RMS= 0.95572E-03 Markov E=    -412.9374513     t=   814087.9
Qu     199726 E=     2088.9870666558 steps=  681 RMS= 0.76686E-03 Markov E=    -412.9374513     t=   814090.7
Qu     199727 E=     -412.9374425874 steps=  374 RMS= 0.92526E-03 Markov E=    -412.9374513     t=   814091.7
Qu     199728 E=     -406.5117528448 steps=  763 RMS= 0.83539E-03 Markov E=    -412.9374426     t=   814095.0
Qu     199729 E=     -412.9374538116 steps=  649 RMS= 0.96568E-03 Markov E=    -412.9374426     t=   814097.5
Qu     199730 E=     -403.4499385698 steps=  799 RMS= 0.50688E-03 Markov E=    -412.9374538     t=   814100.9
Qu     199731 E=     -405.9014099489 steps=  557 RMS= 0.91158E-03 Markov E=    -412.9374538     t=   814103.0
Qu     199732 E=     -407.3204912759 steps=  570 RMS= 0.84329E-03 Markov E=    -412.9374538     t=   814105.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199733  did not converge
Qu     199733 E=   152111.3984941776 steps= 4452 RMS= 0.10947E-02 Markov E=    -412.9374538     t=   814129.2
WARNING - Quench  199734  did not converge
Qu     199734 E=  1004243.7860231590 steps=10000 RMS=  1.2061     Markov E=    -412.9374538     t=   814185.1
Qu     199735 E=     -412.9374618513 steps=  363 RMS= 0.74993E-03 Markov E=    -412.9374538     t=   814186.2
Qu     199736 E=     -405.9014105591 steps=  637 RMS= 0.96742E-03 Markov E=    -412.9374619     t=   814188.6
Qu     199737 E=     -402.4237013048 steps=  506 RMS= 0.99776E-03 Markov E=    -412.9374619     t=   814190.4
Qu     199738 E=     -405.9014155273 steps=  441 RMS= 0.90188E-03 Markov E=    -412.9374619     t=   814191.8
Qu     199739 E=     -398.3916483719 steps=  557 RMS= 0.94591E-03 Markov E=    -412.9374619     t=   814193.7
Qu     199740 E=     -412.9374531951 steps=  599 RMS= 0.55344E-03 Markov E=    -412.9374619     t=   814196.0
Qu     199741 E=     -412.9374538996 steps=  536 RMS= 0.93504E-03 Markov E=    -412.9374532     t=   814198.0
Qu     199742 E=     -393.8668017478 steps=  734 RMS= 0.82067E-03 Markov E=    -412.9374539     t=   814201.0
Qu     199743 E=     -412.9374550155 steps=  374 RMS= 0.92541E-03 Markov E=    -412.9374539     t=   814202.0
Qu     199744 E=     -412.9374492122 steps=  400 RMS= 0.97275E-03 Markov E=    -412.9374550     t=   814203.2
Qu     199745 E=     -405.0107114296 steps=  477 RMS= 0.98916E-03 Markov E=    -412.9374492     t=   814204.9
Qu     199746 E=     -405.9013741814 steps=  652 RMS= 0.82253E-03 Markov E=    -412.9374492     t=   814207.4
Qu     199747 E=     -405.9014058791 steps=  518 RMS= 0.91525E-03 Markov E=    -412.9374492     t=   814209.2
Qu     199748 E=     -388.5814858738 steps=  672 RMS= 0.93964E-03 Markov E=    -412.9374492     t=   814211.8
Qu     199749 E=     -404.4478190474 steps=  474 RMS= 0.90441E-03 Markov E=    -412.9374492     t=   814213.4
Qu     199750 E=     -399.6950412523 steps=  563 RMS= 0.92364E-03 Markov E=    -412.9374492     t=   814215.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     199751 E=     -402.6161598249 steps=  771 RMS= 0.99210E-03 Markov E=    -412.9374492     t=   814218.7
Qu     199752 E=     -397.3756688807 steps=  470 RMS= 0.97026E-03 Markov E=    -412.9374492     t=   814220.3
Qu     199753 E=     -405.9013948952 steps=  694 RMS= 0.99333E-03 Markov E=    -412.9374492     t=   814223.1
Qu     199754 E=     -397.3030846601 steps=  778 RMS= 0.74710E-03 Markov E=    -412.9374492     t=   814226.3
Qu     199755 E=     -401.5792276348 steps=  887 RMS= 0.64266E-03 Markov E=    -412.9374492     t=   814230.2
Qu     199756 E=     -400.6836978097 steps=  792 RMS= 0.92262E-03 Markov E=    -412.9374492     t=   814233.6
Qu     199757 E=     -404.5030944769 steps=  689 RMS= 0.80404E-03 Markov E=    -412.9374492     t=   814236.4
Qu     199758 E=     -394.0051625406 steps=  581 RMS= 0.86819E-03 Markov E=    -412.9374492     t=   814238.5
Qu     199759 E=     -407.3211104857 steps=  528 RMS= 0.92624E-03 Markov E=    -412.9374492     t=   814240.5
Qu     199760 E=     -405.9014094773 steps=  530 RMS= 0.98622E-03 Markov E=    -412.9374492     t=   814242.4
Qu     199761 E=     -390.8439273208 steps=  620 RMS= 0.82981E-03 Markov E=    -412.9374492     t=   814244.8
Qu     199762 E=     -411.5210139326 steps=  416 RMS= 0.93768E-03 Markov E=    -412.9374492     t=   814246.1
Qu     199763 E=     -407.3204996274 steps=  516 RMS= 0.88763E-03 Markov E=    -411.5210139     t=   814247.9
Qu     199764 E=     -411.5211094916 steps=  386 RMS= 0.92339E-03 Markov E=    -411.5210139     t=   814249.1
Qu     199765 E=     -411.5210853660 steps=  403 RMS= 0.93422E-03 Markov E=    -411.5211095     t=   814250.3
Qu     199766 E=     -411.5211043883 steps=  384 RMS= 0.90805E-03 Markov E=    -411.5210854     t=   814251.4
Qu     199767 E=     -404.3047964735 steps=  742 RMS= 0.85473E-03 Markov E=    -411.5211044     t=   814254.5
Qu     199768 E=     -392.4431062889 steps=  868 RMS= 0.79270E-03 Markov E=    -411.5211044     t=   814258.3
Qu     199769 E=     -411.5210885208 steps=  330 RMS= 0.84916E-03 Markov E=    -411.5211044     t=   814259.1
Qu     199770 E=     -390.0910971317 steps=  531 RMS= 0.72408E-03 Markov E=    -411.5210885     t=   814261.1
Qu     199771 E=     -408.6682131955 steps=  468 RMS= 0.69819E-03 Markov E=    -411.5210885     t=   814262.6
Qu     199772 E=     -395.1578203796 steps=  593 RMS= 0.98142E-03 Markov E=    -411.5210885     t=   814264.8
Qu     199773 E=     -403.7484575166 steps=  601 RMS= 0.84091E-03 Markov E=    -411.5210885     t=   814267.0
Qu     199774 E=     -411.5211124601 steps=  415 RMS= 0.97187E-03 Markov E=    -411.5210885     t=   814268.2
Qu     199775 E=     -407.5848301512 steps=  711 RMS= 0.71830E-03 Markov E=    -411.5211125     t=   814271.2
Qu     199776 E=     -406.5117446918 steps=  733 RMS= 0.68425E-03 Markov E=    -411.5211125     t=   814274.2
Qu     199777 E=     -399.2480652624 steps= 1086 RMS= 0.98712E-03 Markov E=    -411.5211125     t=   814279.0
Qu     199778 E=     -398.1568153112 steps=  717 RMS= 0.78850E-03 Markov E=    -411.5211125     t=   814281.9
Qu     199779 E=     -403.7484533760 steps=  511 RMS= 0.84342E-03 Markov E=    -411.5211125     t=   814283.7
Qu     199780 E=     -404.3363300601 steps=  777 RMS= 0.55699E-03 Markov E=    -403.7484534     t=   814286.9
Qu     199781 E=     -398.8807748166 steps=  531 RMS= 0.86779E-03 Markov E=    -404.3363301     t=   814288.8
Qu     199782 E=     -404.3364403475 steps=  471 RMS= 0.94117E-03 Markov E=    -404.3363301     t=   814290.4
Qu     199783 E=     -398.7252205970 steps=  498 RMS= 0.98566E-03 Markov E=    -404.3364403     t=   814292.1
Qu     199784 E=     -392.6572170916 steps=  694 RMS= 0.86443E-03 Markov E=    -404.3364403     t=   814294.9
Qu     199785 E=     -404.1976108945 steps=  457 RMS= 0.74056E-03 Markov E=    -404.3364403     t=   814296.4
Qu     199786 E=     -400.5308217403 steps=  730 RMS= 0.90210E-03 Markov E=    -404.1976109     t=   814299.4
Qu     199787 E=     -410.1776868248 steps=  842 RMS= 0.96569E-03 Markov E=    -404.1976109     t=   814303.2
Qu     199788 E=     -407.4812769128 steps=  735 RMS= 0.95260E-03 Markov E=    -410.1776868     t=   814306.2
Qu     199789 E=     -405.1675111394 steps=  624 RMS= 0.95772E-03 Markov E=    -410.1776868     t=   814308.6
Qu     199790 E=     -405.8922298687 steps=  503 RMS= 0.99499E-03 Markov E=    -410.1776868     t=   814310.4
Qu     199791 E=     -404.2443161869 steps=  708 RMS= 0.78826E-03 Markov E=    -410.1776868     t=   814313.3
Qu     199792 E=     -405.4630412600 steps=  534 RMS= 0.97976E-03 Markov E=    -410.1776868     t=   814315.2
Qu     199793 E=     -405.4630407968 steps=  476 RMS= 0.83152E-03 Markov E=    -405.4630413     t=   814316.8
Qu     199794 E=     -406.6716257978 steps=  761 RMS= 0.81169E-03 Markov E=    -405.4630408     t=   814320.0
Qu     199795 E=     -406.6715658824 steps=  762 RMS= 0.73516E-03 Markov E=    -406.6716258     t=   814323.1
Qu     199796 E=     -404.3588039457 steps=  800 RMS= 0.61516E-03 Markov E=    -406.6715659     t=   814326.4
Qu     199797 E=     -406.6200645094 steps=  501 RMS= 0.92732E-03 Markov E=    -404.3588039     t=   814328.1
Qu     199798 E=     -405.2403503980 steps=  442 RMS= 0.96106E-03 Markov E=    -406.6200645     t=   814329.5
Qu     199799 E=     -407.3895967214 steps=  590 RMS= 0.90928E-03 Markov E=    -405.2403504     t=   814331.7
Qu     199800 E=     -407.3537495002 steps=  326 RMS= 0.92898E-03 Markov E=    -407.3895967     t=   814332.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     199801 E=     -407.3537191060 steps=  311 RMS= 0.94517E-03 Markov E=    -407.3537495     t=   814333.5
Qu     199802 E=     -404.1216938134 steps=  417 RMS= 0.84420E-03 Markov E=    -407.3537191     t=   814334.8
Qu     199803 E=     -406.2021076741 steps=  378 RMS= 0.96835E-03 Markov E=    -407.3537191     t=   814335.9
Qu     199804 E=     -406.9277229674 steps=  343 RMS= 0.85234E-03 Markov E=    -407.3537191     t=   814336.9
Qu     199805 E=     -396.2039477983 steps=  614 RMS= 0.70258E-03 Markov E=    -406.9277230     t=   814339.2
Qu     199806 E=     -407.3537279141 steps=  350 RMS= 0.98922E-03 Markov E=    -406.9277230     t=   814340.2
Qu     199807 E=     -407.3537544849 steps=  369 RMS= 0.90932E-03 Markov E=    -407.3537279     t=   814341.3
Qu     199808 E=     -406.6644963527 steps=  589 RMS= 0.97528E-03 Markov E=    -407.3537545     t=   814343.6
Qu     199809 E=     -407.3537479027 steps=  347 RMS= 0.74467E-03 Markov E=    -407.3537545     t=   814344.6
Qu     199810 E=     -407.3537188751 steps=  321 RMS= 0.88656E-03 Markov E=    -407.3537479     t=   814345.4
Qu     199811 E=     -392.6863641681 steps=  846 RMS= 0.84130E-03 Markov E=    -407.3537189     t=   814349.2
Qu     199812 E=     -415.6721901248 steps=  490 RMS= 0.95393E-03 Markov E=    -407.3537189     t=   814350.9
Qu     199813 E=     -411.7806960572 steps=  447 RMS= 0.94311E-03 Markov E=    -415.6721901     t=   814352.4
Qu     199814 E=     -404.9603788632 steps=  383 RMS= 0.91048E-03 Markov E=    -415.6721901     t=   814353.5
Qu     199815 E=     -415.6721764334 steps=  314 RMS= 0.94807E-03 Markov E=    -415.6721901     t=   814354.4
Qu     199816 E=     -415.6721749693 steps=  327 RMS= 0.98427E-03 Markov E=    -415.6721764     t=   814355.3
Qu     199817 E=     -411.7807024565 steps=  516 RMS= 0.96401E-03 Markov E=    -415.6721750     t=   814357.1
Qu     199818 E=     -412.6678803994 steps=  398 RMS= 0.75245E-03 Markov E=    -415.6721750     t=   814358.3
Qu     199819 E=     -409.1812212012 steps=  504 RMS= 0.96362E-03 Markov E=    -415.6721750     t=   814360.1
Qu     199820 E=     -415.6721633362 steps=  277 RMS= 0.98176E-03 Markov E=    -415.6721750     t=   814360.8
Qu     199821 E=     -415.6721830779 steps=  276 RMS= 0.71669E-03 Markov E=    -415.6721633     t=   814361.5
Qu     199822 E=     -415.6721692005 steps=  316 RMS= 0.94502E-03 Markov E=    -415.6721831     t=   814362.3
Qu     199823 E=     -412.6678975834 steps=  393 RMS= 0.85471E-03 Markov E=    -415.6721692     t=   814363.5
Qu     199824 E=     -409.6949910301 steps=  483 RMS= 0.98682E-03 Markov E=    -415.6721692     t=   814365.1
Qu     199825 E=     -412.6678833011 steps=  406 RMS= 0.98811E-03 Markov E=    -415.6721692     t=   814366.4
Qu     199826 E=     -415.6721613966 steps=  385 RMS= 0.96966E-03 Markov E=    -415.6721692     t=   814367.6
Qu     199827 E=     -409.3566672340 steps=  514 RMS= 0.79704E-03 Markov E=    -415.6721614     t=   814369.4
Qu     199828 E=     -413.7323681569 steps=  397 RMS= 0.95002E-03 Markov E=    -415.6721614     t=   814370.6
Qu     199829 E=     -415.6721643220 steps=  303 RMS= 0.95819E-03 Markov E=    -415.6721614     t=   814371.5
Qu     199830 E=     -415.5909300242 steps=  308 RMS= 0.99676E-03 Markov E=    -415.6721643     t=   814372.3
Qu     199831 E=     -415.5909312188 steps=  331 RMS= 0.97895E-03 Markov E=    -415.5909300     t=   814373.2
Qu     199832 E=     -405.6407190717 steps=  555 RMS= 0.95168E-03 Markov E=    -415.5909312     t=   814375.3
Qu     199833 E=     -404.8760551741 steps=  439 RMS= 0.69738E-03 Markov E=    -415.5909312     t=   814376.7
Qu     199834 E=     -411.7812998641 steps=  636 RMS= 0.96939E-03 Markov E=    -415.5909312     t=   814379.2
Qu     199835 E=     -411.7806957835 steps=  424 RMS= 0.82829E-03 Markov E=    -415.5909312     t=   814380.5
Qu     199836 E=     -410.2386541918 steps=  551 RMS= 0.90848E-03 Markov E=    -415.5909312     t=   814382.5
Qu     199837 E=     -415.6721716130 steps=  394 RMS= 0.88956E-03 Markov E=    -415.5909312     t=   814383.7
Qu     199838 E=     -407.6290966739 steps=  626 RMS= 0.79687E-03 Markov E=    -415.6721716     t=   814386.2
Qu     199839 E=     -412.6678944635 steps=  404 RMS= 0.82448E-03 Markov E=    -415.6721716     t=   814387.4
Qu     199840 E=     -400.2826691174 steps=  508 RMS= 0.98155E-03 Markov E=    -415.6721716     t=   814389.2
Qu     199841 E=     -412.2603816228 steps=  450 RMS= 0.93389E-03 Markov E=    -415.6721716     t=   814390.7
Qu     199842 E=     -415.4600146985 steps=  418 RMS= 0.94006E-03 Markov E=    -415.6721716     t=   814392.0
Qu     199843 E=     -393.4967756701 steps=  498 RMS= 0.95540E-03 Markov E=    -415.4600147     t=   814393.7
Qu     199844 E=     -411.7833999650 steps=  592 RMS= 0.96810E-03 Markov E=    -415.4600147     t=   814395.9
Qu     199845 E=     -408.8478005323 steps=  410 RMS= 0.83566E-03 Markov E=    -415.4600147     t=   814397.1
Qu     199846 E=     -415.6721807558 steps=  361 RMS= 0.99803E-03 Markov E=    -415.4600147     t=   814398.2
Qu     199847 E=     -411.7807019994 steps=  549 RMS= 0.98455E-03 Markov E=    -415.6721808     t=   814400.2
Qu     199848 E=     -378.7639242103 steps=  683 RMS= 0.86302E-03 Markov E=    -415.6721808     t=   814402.9
Qu     199849 E=     -415.6721628409 steps=  248 RMS= 0.93199E-03 Markov E=    -415.6721808     t=   814403.6
Qu     199850 E=     -412.6678774746 steps=  440 RMS= 0.95090E-03 Markov E=    -415.6721628     t=   814404.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     199851 E=     -411.1161809980 steps=  517 RMS= 0.97658E-03 Markov E=    -415.6721628     t=   814406.8
Qu     199852 E=     -406.8451767015 steps=  503 RMS= 0.89976E-03 Markov E=    -415.6721628     t=   814408.5
Qu     199853 E=     -413.5856750298 steps=  479 RMS= 0.97450E-03 Markov E=    -415.6721628     t=   814410.1
Qu     199854 E=     -405.8490126604 steps=  640 RMS= 0.75712E-03 Markov E=    -413.5856750     t=   814412.6
Qu     199855 E=     -406.8505341049 steps=  456 RMS= 0.78531E-03 Markov E=    -413.5856750     t=   814414.1
Qu     199856 E=     -407.9542085754 steps=  384 RMS= 0.93636E-03 Markov E=    -413.5856750     t=   814415.2
Qu     199857 E=     -412.3005794404 steps=  572 RMS= 0.92806E-03 Markov E=    -413.5856750     t=   814417.4
Qu     199858 E=     -408.9176259160 steps=  472 RMS= 0.96509E-03 Markov E=    -413.5856750     t=   814419.0
Qu     199859 E=     -394.3399045288 steps=  742 RMS= 0.94513E-03 Markov E=    -413.5856750     t=   814422.0
Qu     199860 E=     -398.6001726157 steps=  547 RMS= 0.94787E-03 Markov E=    -413.5856750     t=   814424.0
Qu     199861 E=     -392.0784521534 steps=  477 RMS= 0.91957E-03 Markov E=    -413.5856750     t=   814425.6
Qu     199862 E=     -408.7696317221 steps=  488 RMS= 0.96091E-03 Markov E=    -413.5856750     t=   814427.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199863  did not converge
Qu     199863 E=   161536.8458419296 steps= 4634 RMS= 0.14048E-01 Markov E=    -413.5856750     t=   814453.3
Qu     199864 E=     -403.1688036651 steps=  421 RMS= 0.80637E-03 Markov E=    -413.5856750     t=   814454.7
Qu     199865 E=     -410.6748244617 steps=  475 RMS= 0.99991E-03 Markov E=    -413.5856750     t=   814456.3
Qu     199866 E=     -397.6592011748 steps=  667 RMS= 0.87169E-03 Markov E=    -413.5856750     t=   814458.9
Qu     199867 E=     -411.0870178973 steps=  461 RMS= 0.94166E-03 Markov E=    -413.5856750     t=   814460.4
Qu     199868 E=     -411.7270431574 steps=  416 RMS= 0.98419E-03 Markov E=    -413.5856750     t=   814461.7
Qu     199869 E=     -403.1911564338 steps=  461 RMS= 0.95956E-03 Markov E=    -413.5856750     t=   814463.2
Qu     199870 E=     -391.7530741955 steps=  416 RMS= 0.89924E-03 Markov E=    -413.5856750     t=   814464.5
Qu     199871 E=     -408.1069630851 steps=  597 RMS= 0.82910E-03 Markov E=    -413.5856750     t=   814466.8
Qu     199872 E=     -407.6136887295 steps=  715 RMS= 0.69953E-03 Markov E=    -408.1069631     t=   814469.8
Qu     199873 E=     -406.0753659751 steps=  388 RMS= 0.90212E-03 Markov E=    -408.1069631     t=   814471.0
Qu     199874 E=     -408.1069473943 steps=  386 RMS= 0.90510E-03 Markov E=    -408.1069631     t=   814472.1
Qu     199875 E=     -407.9816686619 steps=  378 RMS= 0.82464E-03 Markov E=    -408.1069474     t=   814473.2
Qu     199876 E=     -408.7695115697 steps=  372 RMS= 0.92017E-03 Markov E=    -408.1069474     t=   814474.3
Qu     199877 E=     -399.1029541476 steps=  571 RMS= 0.79676E-03 Markov E=    -408.7695116     t=   814476.5
Qu     199878 E=     -395.9777484495 steps=  516 RMS= 0.70000E-03 Markov E=    -408.7695116     t=   814478.2
Qu     199879 E=     -410.0975382281 steps=  366 RMS= 0.72510E-03 Markov E=    -408.7695116     t=   814479.3
Qu     199880 E=     -397.6095098512 steps=  669 RMS= 0.84734E-03 Markov E=    -410.0975382     t=   814482.0
Qu     199881 E=     -407.6176632276 steps=  678 RMS= 0.97497E-03 Markov E=    -410.0975382     t=   814484.7
Qu     199882 E=     -413.0053361956 steps=  480 RMS= 0.97337E-03 Markov E=    -410.0975382     t=   814486.3
Qu     199883 E=     -413.0053315560 steps=  428 RMS= 0.90322E-03 Markov E=    -413.0053362     t=   814487.6
Qu     199884 E=     -411.0870365701 steps=  436 RMS= 0.80232E-03 Markov E=    -413.0053316     t=   814489.1
Qu     199885 E=     -408.7695254472 steps=  377 RMS= 0.83530E-03 Markov E=    -413.0053316     t=   814490.2
Qu     199886 E=     -413.0053083087 steps=  315 RMS= 0.98487E-03 Markov E=    -413.0053316     t=   814491.0
Qu     199887 E=     -399.0094878960 steps=  708 RMS= 0.70909E-03 Markov E=    -413.0053083     t=   814493.9
Qu     199888 E=     -413.0053380120 steps=  359 RMS= 0.75788E-03 Markov E=    -413.0053083     t=   814495.0
Qu     199889 E=     -408.1069661685 steps=  612 RMS= 0.82944E-03 Markov E=    -413.0053380     t=   814497.3
Qu     199890 E=     -413.0053366621 steps=  346 RMS= 0.98110E-03 Markov E=    -413.0053380     t=   814498.3
Qu     199891 E=     -408.7720779460 steps=  528 RMS= 0.90715E-03 Markov E=    -413.0053367     t=   814500.2
Qu     199892 E=     -412.5505015172 steps=  498 RMS= 0.73642E-03 Markov E=    -408.7720779     t=   814501.9
Qu     199893 E=     -400.3544414710 steps=  756 RMS= 0.93733E-03 Markov E=    -412.5505015     t=   814505.0
Qu     199894 E=     -413.8491457551 steps=  433 RMS= 0.99523E-03 Markov E=    -412.5505015     t=   814506.4
Qu     199895 E=     -405.9460917134 steps=  633 RMS= 0.68988E-03 Markov E=    -413.8491458     t=   814508.8
Qu     199896 E=     -403.5190009857 steps=  554 RMS= 0.98674E-03 Markov E=    -413.8491458     t=   814510.8
Qu     199897 E=     -413.8491268470 steps=  473 RMS= 0.89326E-03 Markov E=    -413.8491458     t=   814512.4
Qu     199898 E=     -400.8037423026 steps=  859 RMS= 0.90327E-03 Markov E=    -413.8491268     t=   814516.2
Qu     199899 E=     -413.8491332282 steps=  396 RMS= 0.79312E-03 Markov E=    -413.8491268     t=   814517.4
Qu     199900 E=     -413.8491202622 steps=  388 RMS= 0.90830E-03 Markov E=    -413.8491332     t=   814518.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     199901 E=   148935.8143196489 steps= 3785 RMS= 0.89551E-03 Markov E=    -413.8491203     t=   814538.9
Qu     199902 E=     -408.7134321910 steps=  582 RMS= 0.88238E-03 Markov E=    -413.8491203     t=   814541.0
Qu     199903 E=     -393.0793929219 steps=  653 RMS= 0.92780E-03 Markov E=    -413.8491203     t=   814543.5
Qu     199904 E=     -394.7342119991 steps=  686 RMS= 0.63864E-03 Markov E=    -413.8491203     t=   814546.3
Qu     199905 E=     -409.1942135000 steps=  617 RMS= 0.93696E-03 Markov E=    -413.8491203     t=   814548.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199906  did not converge
Qu     199906 E=     -405.6832384496 steps=  987 RMS= 0.12409E-01 Markov E=    -413.8491203     t=   814553.2
Qu     199907 E=     -413.8491469795 steps=  412 RMS= 0.82902E-03 Markov E=    -413.8491203     t=   814554.4
Qu     199908 E=     -413.8491477381 steps=  430 RMS= 0.92249E-03 Markov E=    -413.8491470     t=   814555.8
Qu     199909 E=     -410.8388918645 steps=  516 RMS= 0.98853E-03 Markov E=    -413.8491477     t=   814557.6
Qu     199910 E=     -401.4654329306 steps=  517 RMS= 0.86521E-03 Markov E=    -413.8491477     t=   814559.4
Qu     199911 E=     -408.5307833432 steps=  492 RMS= 0.98759E-03 Markov E=    -413.8491477     t=   814561.1
Qu     199912 E=     -407.3873781135 steps=  837 RMS= 0.95562E-03 Markov E=    -413.8491477     t=   814564.5
Qu     199913 E=     -384.5921308123 steps=  947 RMS= 0.99711E-03 Markov E=    -413.8491477     t=   814568.5
Qu     199914 E=     -413.8491430858 steps=  448 RMS= 0.83468E-03 Markov E=    -413.8491477     t=   814569.9
Qu     199915 E=     -409.2212433137 steps=  630 RMS= 0.93830E-03 Markov E=    -413.8491431     t=   814572.4
Qu     199916 E=     -403.5190196148 steps=  470 RMS= 0.84765E-03 Markov E=    -413.8491431     t=   814573.9
Qu     199917 E=     2076.9923906916 steps=  382 RMS= 0.84146E-03 Markov E=    -413.8491431     t=   814575.1
Qu     199918 E=     -413.8491279456 steps=  359 RMS= 0.98993E-03 Markov E=    -413.8491431     t=   814576.1
Qu     199919 E=     -406.2840369762 steps=  930 RMS= 0.84430E-03 Markov E=    -413.8491279     t=   814580.2
Qu     199920 E=     -413.8491594946 steps=  852 RMS= 0.92000E-03 Markov E=    -413.8491279     t=   814583.9
Qu     199921 E=     -415.4241253622 steps=  376 RMS= 0.99888E-03 Markov E=    -413.8491595     t=   814585.0
Qu     199922 E=     -397.4503500095 steps=  845 RMS= 0.75858E-03 Markov E=    -415.4241254     t=   814588.6
Qu     199923 E=     -400.5334467639 steps=  524 RMS= 0.89764E-03 Markov E=    -415.4241254     t=   814590.4
Qu     199924 E=     -411.8940633185 steps=  475 RMS= 0.93126E-03 Markov E=    -415.4241254     t=   814592.0
Qu     199925 E=     -415.4241210874 steps=  335 RMS= 0.98296E-03 Markov E=    -415.4241254     t=   814592.9
WARNING - Quench  199926  did not converge
Qu     199926 E=  1029150.7077211020 steps=10000 RMS=  3.5979     Markov E=    -415.4241211     t=   814648.9
Qu     199927 E=     -411.9711637162 steps=  526 RMS= 0.77771E-03 Markov E=    -415.4241211     t=   814650.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199928  did not converge
Qu     199928 E=     -408.1746265963 steps=  996 RMS= 0.89125E-02 Markov E=    -415.4241211     t=   814655.5
Qu     199929 E=     -409.5032254631 steps=  481 RMS= 0.63538E-03 Markov E=    -415.4241211     t=   814657.2
Qu     199930 E=     -415.4390882108 steps=  799 RMS= 0.43905E-03 Markov E=    -415.4241211     t=   814660.6
Qu     199931 E=     -406.8824386847 steps=  785 RMS= 0.53544E-03 Markov E=    -415.4390882     t=   814664.0
Qu     199932 E=     -403.5190166803 steps=  476 RMS= 0.79551E-03 Markov E=    -415.4390882     t=   814665.6
Qu     199933 E=     -409.5031747184 steps=  486 RMS= 0.70262E-03 Markov E=    -415.4390882     t=   814667.3
Qu     199934 E=     2074.4590378316 steps=  842 RMS= 0.64942E-03 Markov E=    -415.4390882     t=   814670.9
Qu     199935 E=     -409.2366065662 steps=  471 RMS= 0.80745E-03 Markov E=    -415.4390882     t=   814672.5
Qu     199936 E=     -410.8454058750 steps=  326 RMS= 0.94155E-03 Markov E=    -415.4390882     t=   814673.4
Qu     199937 E=     -415.4241161952 steps=  516 RMS= 0.69511E-03 Markov E=    -415.4390882     t=   814675.3
Qu     199938 E=     -396.7258205000 steps=  891 RMS= 0.94341E-03 Markov E=    -415.4241162     t=   814679.2
Qu     199939 E=     -415.4241421552 steps=  351 RMS= 0.89204E-03 Markov E=    -415.4241162     t=   814680.2
Qu     199940 E=     -404.5789744722 steps=  577 RMS= 0.92036E-03 Markov E=    -415.4241422     t=   814682.4
Qu     199941 E=     -409.5031674836 steps=  389 RMS= 0.99286E-03 Markov E=    -415.4241422     t=   814683.6
Qu     199942 E=     2087.1898903809 steps=  651 RMS= 0.85107E-03 Markov E=    -415.4241422     t=   814686.1
Qu     199943 E=     -409.0075663687 steps=  448 RMS= 0.96692E-03 Markov E=    -415.4241422     t=   814687.5
Qu     199944 E=     -415.4241437057 steps=  582 RMS= 0.85989E-03 Markov E=    -415.4241422     t=   814689.7
Qu     199945 E=     -415.4241528900 steps=  550 RMS= 0.98779E-03 Markov E=    -415.4241437     t=   814691.8
Qu     199946 E=     -414.1279881316 steps=  437 RMS= 0.91413E-03 Markov E=    -415.4241529     t=   814693.2
Qu     199947 E=     -397.6966820674 steps=  521 RMS= 0.94788E-03 Markov E=    -415.4241529     t=   814695.0
Qu     199948 E=     -412.4258056495 steps=  399 RMS= 0.80143E-03 Markov E=    -415.4241529     t=   814696.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  199949  did not converge
Qu     199949 E=   557731.2525271761 steps= 5821 RMS= 0.83103E-02 Markov E=    -415.4241529     t=   814728.2
Qu     199950 E=     -415.4241408804 steps=  363 RMS= 0.99003E-03 Markov E=    -415.4241529     t=   814729.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     199951 E=     -412.2987530645 steps=  393 RMS= 0.75854E-03 Markov E=    -415.4241409     t=   814730.5
Qu     199952 E=     -410.8458923024 steps=  437 RMS= 0.90289E-03 Markov E=    -415.4241409     t=   814731.8
Qu     199953 E=     -415.4241453083 steps=  483 RMS= 0.71751E-03 Markov E=    -415.4241409     t=   814733.4
Qu     199954 E=     -411.8944560415 steps=  462 RMS= 0.93134E-03 Markov E=    -415.4241453     t=   814734.9
Qu     199955 E=     -403.5190018851 steps=  399 RMS= 0.79031E-03 Markov E=    -415.4241453     t=   814736.1
Qu     199956 E=     -410.8778465594 steps=  530 RMS= 0.88895E-03 Markov E=    -415.4241453     t=   814738.0
Qu     199957 E=     -396.6037001809 steps=  734 RMS= 0.93426E-03 Markov E=    -415.4241453     t=   814740.9
Qu     199958 E=     -415.4241421760 steps=  453 RMS= 0.97417E-03 Markov E=    -415.4241453     t=   814742.3
Qu     199959 E=     -415.4241128791 steps=  405 RMS= 0.87957E-03 Markov E=    -415.4241422     t=   814743.6
Qu     199960 E=     -415.4241434452 steps=  352 RMS= 0.94576E-03 Markov E=    -415.4241129     t=   814744.6
Qu     199961 E=     2093.5321432487 steps=  465 RMS= 0.69287E-03 Markov E=    -415.4241434     t=   814746.1
Qu     199962 E=     -413.2425830757 steps=  408 RMS= 0.97221E-03 Markov E=    -415.4241434     t=   814747.3
Qu     199963 E=     -393.4653575569 steps=  603 RMS= 0.96232E-03 Markov E=    -413.2425831     t=   814749.6
Qu     199964 E=     2074.3067917313 steps=  493 RMS= 0.95732E-03 Markov E=    -413.2425831     t=   814751.3
Qu     199965 E=     -409.1206288036 steps=  345 RMS= 0.97246E-03 Markov E=    -413.2425831     t=   814752.3
Qu     199966 E=     -409.5031080565 steps=  431 RMS= 0.88292E-03 Markov E=    -413.2425831     t=   814753.7
Qu     199967 E=     -415.4241406748 steps=  491 RMS= 0.96871E-03 Markov E=    -413.2425831     t=   814755.4
Qu     199968 E=     -415.4240611632 steps=  687 RMS= 0.93421E-03 Markov E=    -415.4241407     t=   814758.2
Qu     199969 E=     -404.5789786216 steps=  736 RMS= 0.47994E-03 Markov E=    -415.4240612     t=   814761.2
Qu     199970 E=     -409.3750210562 steps=  923 RMS= 0.93850E-03 Markov E=    -415.4240612     t=   814765.2
Qu     199971 E=     -415.4240912578 steps=  580 RMS= 0.89278E-03 Markov E=    -415.4240612     t=   814767.3
Qu     199972 E=     -415.4241509162 steps=  963 RMS= 0.78793E-03 Markov E=    -415.4240913     t=   814771.6
Qu     199973 E=     -415.4241474083 steps=  576 RMS= 0.87426E-03 Markov E=    -415.4241509     t=   814773.8
Qu     199974 E=     2961.8272837859 steps=  799 RMS= 0.95828E-03 Markov E=    -415.4241474     t=   814777.1
Qu     199975 E=     -415.4241537099 steps=  502 RMS= 0.69930E-03 Markov E=    -415.4241474     t=   814778.9
Qu     199976 E=     -408.9019179744 steps=  797 RMS= 0.71819E-03 Markov E=    -415.4241537     t=   814782.3
Qu     199977 E=     -397.0601405206 steps=  584 RMS= 0.88899E-03 Markov E=    -415.4241537     t=   814784.4
Qu     199978 E=     -413.8491463382 steps=  367 RMS= 0.83892E-03 Markov E=    -415.4241537     t=   814785.6
Qu     199979 E=     -415.4241403414 steps=  472 RMS= 0.84508E-03 Markov E=    -415.4241537     t=   814787.2
Qu     199980 E=     -415.4241469111 steps=  362 RMS= 0.83914E-03 Markov E=    -415.4241403     t=   814788.2
Qu     199981 E=     -406.8165487726 steps=  409 RMS= 0.94106E-03 Markov E=    -415.4241469     t=   814789.5
Qu     199982 E=     -395.4697073695 steps=  774 RMS= 0.97921E-03 Markov E=    -415.4241469     t=   814792.7
Qu     199983 E=     -409.4056682742 steps=  825 RMS= 0.98218E-03 Markov E=    -415.4241469     t=   814796.1
Qu     199984 E=     -407.9712753375 steps=  496 RMS= 0.86437E-03 Markov E=    -415.4241469     t=   814797.8
Qu     199985 E=     -411.9711366816 steps=  627 RMS= 0.92637E-03 Markov E=    -407.9712753     t=   814800.3
Qu     199986 E=     -410.3165163723 steps=  502 RMS= 0.78304E-03 Markov E=    -411.9711367     t=   814802.0
Qu     199987 E=     -393.9024995843 steps=  643 RMS= 0.78342E-03 Markov E=    -411.9711367     t=   814804.4
Qu     199988 E=     -407.8319621654 steps=  817 RMS= 0.98116E-03 Markov E=    -411.9711367     t=   814807.9
Qu     199989 E=     -409.1156443289 steps=  426 RMS= 0.83485E-03 Markov E=    -411.9711367     t=   814809.2
Qu     199990 E=     -415.8960180977 steps=  450 RMS= 0.98089E-03 Markov E=    -411.9711367     t=   814810.7
Qu     199991 E=     -415.8959880151 steps=  352 RMS= 0.92865E-03 Markov E=    -415.8960181     t=   814811.7
Qu     199992 E=     -415.8959924156 steps=  341 RMS= 0.94846E-03 Markov E=    -415.8959880     t=   814812.6
Qu     199993 E=     -405.6711200845 steps=  489 RMS= 0.99787E-03 Markov E=    -415.8959924     t=   814814.3
Qu     199994 E=     -411.3087965607 steps=  441 RMS= 0.67593E-03 Markov E=    -415.8959924     t=   814815.7
Qu     199995 E=     -415.8960036230 steps=  667 RMS= 0.83207E-03 Markov E=    -415.8959924     t=   814818.4
Qu     199996 E=     -415.8959995669 steps=  533 RMS= 0.95055E-03 Markov E=    -415.8960036     t=   814820.4
Qu     199997 E=     -410.3164930610 steps=  462 RMS= 0.98487E-03 Markov E=    -415.8959996     t=   814822.0
Qu     199998 E=     -415.8959710242 steps=  644 RMS= 0.96086E-03 Markov E=    -415.8959996     t=   814824.6
Qu     199999 E=     -408.3333319989 steps=  453 RMS= 0.70853E-03 Markov E=    -415.8959710     t=   814826.0
Qu     200000 E=     -394.7372556042 steps=  900 RMS= 0.95447E-03 Markov E=    -415.8959710     t=   814830.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     200001 E=     -415.8959511471 steps=  327 RMS= 0.96103E-03 Markov E=    -415.8959710     t=   814831.1
Qu     200002 E=     -415.8959871986 steps=  354 RMS= 0.81853E-03 Markov E=    -415.8959511     t=   814832.1
Qu     200003 E=     -409.8523955965 steps=  627 RMS= 0.77740E-03 Markov E=    -415.8959872     t=   814834.6
Qu     200004 E=     -415.8959739787 steps=  299 RMS= 0.71883E-03 Markov E=    -415.8959872     t=   814835.4
Qu     200005 E=     -415.8959927218 steps=  395 RMS= 0.94313E-03 Markov E=    -415.8959740     t=   814836.6
Qu     200006 E=     -415.9052721864 steps=  702 RMS= 0.71716E-03 Markov E=    -415.8959927     t=   814839.5
Qu     200007 E=     -396.4028395623 steps= 1060 RMS= 0.87926E-03 Markov E=    -415.9052722     t=   814844.4
Qu     200008 E=     -410.3164891837 steps=  465 RMS= 0.90483E-03 Markov E=    -415.9052722     t=   814846.0
Qu     200009 E=     -386.8730759215 steps=  924 RMS= 0.60542E-03 Markov E=    -415.9052722     t=   814850.2
Qu     200010 E=     2961.1543241460 steps=  703 RMS= 0.78073E-03 Markov E=    -415.9052722     t=   814853.0
Qu     200011 E=     -415.8959626556 steps=  273 RMS= 0.94107E-03 Markov E=    -415.9052722     t=   814853.7
Qu     200012 E=     -410.3164740237 steps=  586 RMS= 0.77771E-03 Markov E=    -415.8959627     t=   814856.0
Qu     200013 E=     -378.2681173125 steps=  904 RMS= 0.39791E-03 Markov E=    -415.8959627     t=   814860.1
Qu     200014 E=     -412.4733033985 steps=  567 RMS= 0.75569E-03 Markov E=    -415.8959627     t=   814862.2
Qu     200015 E=     -395.8144759089 steps=  675 RMS= 0.95613E-03 Markov E=    -415.8959627     t=   814864.9
Qu     200016 E=     -415.8959810308 steps=  442 RMS= 0.98805E-03 Markov E=    -415.8959627     t=   814866.3
Qu     200017 E=     -415.8959736357 steps=  353 RMS= 0.99242E-03 Markov E=    -415.8959810     t=   814867.3
Qu     200018 E=     -411.9711616224 steps=  709 RMS= 0.77147E-03 Markov E=    -415.8959736     t=   814870.2
Qu     200019 E=     -415.8959828466 steps=  451 RMS= 0.90650E-03 Markov E=    -415.8959736     t=   814871.7
Qu     200020 E=     -415.8959978165 steps=  421 RMS= 0.84464E-03 Markov E=    -415.8959828     t=   814873.0
Qu     200021 E=     -392.3678534018 steps=  726 RMS= 0.92888E-03 Markov E=    -415.8959978     t=   814875.9
Qu     200022 E=     -415.8959646101 steps=  390 RMS= 0.94213E-03 Markov E=    -415.8959978     t=   814877.0
Qu     200023 E=     -415.8959978976 steps=  555 RMS= 0.93151E-03 Markov E=    -415.8959646     t=   814879.0
Qu     200024 E=     -415.8959830136 steps=  374 RMS= 0.92767E-03 Markov E=    -415.8959979     t=   814880.1
Qu     200025 E=     -407.6662887848 steps=  738 RMS= 0.97276E-03 Markov E=    -415.8959830     t=   814883.1
Qu     200026 E=     -405.5908230654 steps=  828 RMS= 0.96430E-03 Markov E=    -415.8959830     t=   814886.6
Qu     200027 E=     2072.7808482626 steps=  628 RMS= 0.76736E-03 Markov E=    -415.8959830     t=   814889.0
Qu     200028 E=     -404.4815082609 steps=  882 RMS= 0.94570E-03 Markov E=    -415.8959830     t=   814892.8
Qu     200029 E=     -409.1156451599 steps=  605 RMS= 0.85110E-03 Markov E=    -415.8959830     t=   814895.1
Qu     200030 E=     -407.1073763155 steps=  577 RMS= 0.59802E-03 Markov E=    -415.8959830     t=   814897.2
Qu     200031 E=     -412.4732749618 steps=  388 RMS= 0.90447E-03 Markov E=    -415.8959830     t=   814898.3
Qu     200032 E=     2962.2613636097 steps=  698 RMS= 0.94643E-03 Markov E=    -415.8959830     t=   814901.1
Qu     200033 E=     -415.8959769548 steps=  366 RMS= 0.82561E-03 Markov E=    -415.8959830     t=   814902.2
Qu     200034 E=     -404.7346180023 steps=  526 RMS= 0.83241E-03 Markov E=    -415.8959770     t=   814904.1
Qu     200035 E=     -398.5569537513 steps=  401 RMS= 0.92676E-03 Markov E=    -415.8959770     t=   814905.3
Qu     200036 E=     -409.1156586317 steps=  608 RMS= 0.67796E-03 Markov E=    -415.8959770     t=   814907.6
Qu     200037 E=     -415.8959883463 steps=  445 RMS= 0.87144E-03 Markov E=    -415.8959770     t=   814909.1
Qu     200038 E=     -415.8960004569 steps=  693 RMS= 0.79050E-03 Markov E=    -415.8959883     t=   814911.9
Qu     200039 E=     -415.8959904721 steps=  360 RMS= 0.96199E-03 Markov E=    -415.8960005     t=   814913.0
Qu     200040 E=     -410.3165191725 steps=  608 RMS= 0.76641E-03 Markov E=    -415.8959905     t=   814915.4
Qu     200041 E=     -409.1944683214 steps=  584 RMS= 0.86411E-03 Markov E=    -415.8959905     t=   814917.6
Qu     200042 E=     -408.3881379407 steps=  497 RMS= 0.97306E-03 Markov E=    -415.8959905     t=   814919.3
Qu     200043 E=     -415.8959800473 steps=  374 RMS= 0.99270E-03 Markov E=    -415.8959905     t=   814920.4
Qu     200044 E=     3290.2835701508 steps=  702 RMS= 0.65717E-03 Markov E=    -415.8959800     t=   814923.3
Qu     200045 E=     -415.8959938612 steps=  418 RMS= 0.97224E-03 Markov E=    -415.8959800     t=   814924.6
Qu     200046 E=     -415.8959859867 steps=  369 RMS= 0.94828E-03 Markov E=    -415.8959939     t=   814925.7
Qu     200047 E=     -415.8959537324 steps=  247 RMS= 0.92898E-03 Markov E=    -415.8959860     t=   814926.3
Qu     200048 E=     -400.5917325303 steps=  839 RMS= 0.84556E-03 Markov E=    -415.8959537     t=   814929.9
Qu     200049 E=     -395.3483544484 steps=  654 RMS= 0.91056E-03 Markov E=    -415.8959537     t=   814932.5
Qu     200050 E=     -406.7965183718 steps=  495 RMS= 0.83301E-03 Markov E=    -415.8959537     t=   814934.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200051 E=     -415.8960088899 steps=  867 RMS= 0.93216E-03 Markov E=    -415.8959537     t=   814938.0
Qu     200052 E=     -415.8959956090 steps=  415 RMS= 0.94885E-03 Markov E=    -415.8960089     t=   814939.3
Qu     200053 E=     -396.5014045183 steps=  659 RMS= 0.82642E-03 Markov E=    -415.8959956     t=   814941.9
Qu     200054 E=     -406.6178647513 steps=  492 RMS= 0.94177E-03 Markov E=    -415.8959956     t=   814943.6
Qu     200055 E=     -411.9123065814 steps=  382 RMS= 0.95323E-03 Markov E=    -415.8959956     t=   814944.7
Qu     200056 E=     -415.8959523643 steps=  329 RMS= 0.97470E-03 Markov E=    -415.8959956     t=   814945.6
Qu     200057 E=     -389.3802936036 steps=  718 RMS= 0.81604E-03 Markov E=    -415.8959524     t=   814948.6
Qu     200058 E=     -412.3289713176 steps=  437 RMS= 0.71641E-03 Markov E=    -415.8959524     t=   814950.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200059  did not converge
Qu     200059 E=   923868.4016028086 steps= 7098 RMS= 0.37436E-01 Markov E=    -415.8959524     t=   814990.1
Qu     200060 E=     -409.8413942240 steps=  365 RMS= 0.97964E-03 Markov E=    -415.8959524     t=   814991.2
Qu     200061 E=     -413.8675240589 steps=  419 RMS= 0.88476E-03 Markov E=    -415.8959524     t=   814992.5
Qu     200062 E=     -415.8959853031 steps=  371 RMS= 0.99406E-03 Markov E=    -415.8959524     t=   814993.6
Qu     200063 E=     -395.1199382997 steps=  466 RMS= 0.76532E-03 Markov E=    -415.8959853     t=   814995.2
Qu     200064 E=     -399.8249643174 steps=  504 RMS= 0.97509E-03 Markov E=    -415.8959853     t=   814996.9
Qu     200065 E=     -409.8413763656 steps=  506 RMS= 0.87793E-03 Markov E=    -415.8959853     t=   814998.6
Qu     200066 E=     -399.8830266543 steps=  463 RMS= 0.87946E-03 Markov E=    -415.8959853     t=   815000.1
Qu     200067 E=     -410.3165201107 steps=  506 RMS= 0.90645E-03 Markov E=    -415.8959853     t=   815001.8
Qu     200068 E=     -401.4730581732 steps=  459 RMS= 0.70561E-03 Markov E=    -415.8959853     t=   815003.3
Qu     200069 E=     -415.8959883755 steps=  526 RMS= 0.99751E-03 Markov E=    -415.8959853     t=   815005.2
Qu     200070 E=     -404.3230822453 steps=  537 RMS= 0.97434E-03 Markov E=    -415.8959884     t=   815007.1
Qu     200071 E=     -415.8959852512 steps=  335 RMS= 0.87884E-03 Markov E=    -415.8959884     t=   815008.0
Qu     200072 E=     -409.8559909116 steps=  607 RMS= 0.91518E-03 Markov E=    -415.8959853     t=   815010.3
Qu     200073 E=     -404.3114958640 steps=  613 RMS= 0.90362E-03 Markov E=    -415.8959853     t=   815012.6
Qu     200074 E=     -415.8959649639 steps=  313 RMS= 0.87697E-03 Markov E=    -415.8959853     t=   815013.5
Qu     200075 E=     -415.8959978475 steps=  657 RMS= 0.83721E-03 Markov E=    -415.8959650     t=   815016.0
Qu     200076 E=     -410.3165070032 steps=  458 RMS= 0.96430E-03 Markov E=    -415.8959978     t=   815017.6
Qu     200077 E=     -405.4671428660 steps=  891 RMS= 0.77076E-03 Markov E=    -415.8959978     t=   815021.3
Qu     200078 E=     -411.9711825186 steps=  829 RMS= 0.60702E-03 Markov E=    -415.8959978     t=   815025.0
Qu     200079 E=     -415.8959954712 steps=  342 RMS= 0.80527E-03 Markov E=    -415.8959978     t=   815025.9
Qu     200080 E=     -415.8959920181 steps=  323 RMS= 0.81069E-03 Markov E=    -415.8959955     t=   815026.8
Qu     200081 E=     -415.8959785657 steps=  344 RMS= 0.97491E-03 Markov E=    -415.8959920     t=   815027.8
Qu     200082 E=     -407.0034304882 steps=  321 RMS= 0.97562E-03 Markov E=    -415.8959786     t=   815028.7
Qu     200083 E=     -412.4733004675 steps=  412 RMS= 0.97554E-03 Markov E=    -415.8959786     t=   815030.0
Qu     200084 E=     -415.8959991556 steps=  614 RMS= 0.83513E-03 Markov E=    -415.8959786     t=   815032.4
Qu     200085 E=     -410.1507882228 steps=  524 RMS= 0.98960E-03 Markov E=    -415.8959992     t=   815034.3
Qu     200086 E=     -412.4733065226 steps=  493 RMS= 0.82315E-03 Markov E=    -415.8959992     t=   815036.0
Qu     200087 E=     -409.8414274721 steps=  422 RMS= 0.78869E-03 Markov E=    -415.8959992     t=   815037.3
Qu     200088 E=     -409.8414420655 steps=  438 RMS= 0.98614E-03 Markov E=    -415.8959992     t=   815038.7
WARNING - Quench  200089  did not converge
Qu     200089 E=  1027421.9229473560 steps=10000 RMS= 0.89587     Markov E=    -415.8959992     t=   815094.6
Qu     200090 E=     -406.3490060123 steps=  416 RMS= 0.91906E-03 Markov E=    -415.8959992     t=   815095.9
Qu     200091 E=     -402.5637878659 steps=  911 RMS= 0.81104E-03 Markov E=    -415.8959992     t=   815099.8
Qu     200092 E=     -405.4363426980 steps=  496 RMS= 0.79223E-03 Markov E=    -415.8959992     t=   815101.5
Qu     200093 E=     -415.8959395783 steps=  356 RMS= 0.98817E-03 Markov E=    -415.8959992     t=   815102.5
Qu     200094 E=     -397.1646151495 steps=  435 RMS= 0.92507E-03 Markov E=    -415.8959396     t=   815103.9
Qu     200095 E=     -395.3769352601 steps=  818 RMS= 0.89095E-03 Markov E=    -415.8959396     t=   815107.3
Qu     200096 E=     -415.8963530450 steps=  711 RMS= 0.94875E-03 Markov E=    -415.8959396     t=   815110.2
Qu     200097 E=     -410.3163305416 steps=  859 RMS= 0.80449E-03 Markov E=    -415.8963530     t=   815114.0
Qu     200098 E=     -408.3002910776 steps=  603 RMS= 0.98772E-03 Markov E=    -415.8963530     t=   815116.3
Qu     200099 E=     -405.8222352739 steps=  511 RMS= 0.94079E-03 Markov E=    -415.8963530     t=   815118.1
Qu     200100 E=     -404.2709684023 steps=  850 RMS= 0.84741E-03 Markov E=    -415.8963530     t=   815121.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     200101 E=     -412.0958548345 steps=  323 RMS= 0.93270E-03 Markov E=    -415.8963530     t=   815122.8
Qu     200102 E=     -415.8959963817 steps=  340 RMS= 0.84777E-03 Markov E=    -415.8963530     t=   815123.7
Qu     200103 E=     -415.8959933079 steps=  381 RMS= 0.84586E-03 Markov E=    -415.8959964     t=   815124.9
Qu     200104 E=     -412.4733087656 steps=  427 RMS= 0.76054E-03 Markov E=    -415.8959933     t=   815126.2
Qu     200105 E=   147631.8730615294 steps= 3595 RMS= 0.78527E-03 Markov E=    -415.8959933     t=   815145.6
Qu     200106 E=     -399.6492105983 steps=  706 RMS= 0.97716E-03 Markov E=    -415.8959933     t=   815148.4
Qu     200107 E=     2084.6113600879 steps=  460 RMS= 0.97377E-03 Markov E=    -415.8959933     t=   815149.9
Qu     200108 E=     -400.9803984221 steps=  615 RMS= 0.98299E-03 Markov E=    -415.8959933     t=   815152.3
Qu     200109 E=     -404.3115166809 steps=  841 RMS= 0.71837E-03 Markov E=    -415.8959933     t=   815156.0
Qu     200110 E=     -372.9958053746 steps=  905 RMS= 0.92356E-03 Markov E=    -415.8959933     t=   815159.9
Qu     200111 E=     -415.8959865475 steps=  445 RMS= 0.91532E-03 Markov E=    -415.8959933     t=   815161.3
Qu     200112 E=     -415.8959898223 steps=  319 RMS= 0.89188E-03 Markov E=    -415.8959865     t=   815162.2
Qu     200113 E=     -393.6035950877 steps= 1187 RMS= 0.91314E-03 Markov E=    -415.8959898     t=   815167.5
Qu     200114 E=     -396.5387581015 steps=  686 RMS= 0.34065E-03 Markov E=    -415.8959898     t=   815170.2
Qu     200115 E=     -411.9711644675 steps=  492 RMS= 0.77944E-03 Markov E=    -415.8959898     t=   815172.0
Qu     200116 E=     -415.8959715344 steps=  367 RMS= 0.89984E-03 Markov E=    -415.8959898     t=   815173.0
Qu     200117 E=     3294.5974366909 steps=  815 RMS= 0.75423E-03 Markov E=    -415.8959715     t=   815176.5
Qu     200118 E=     -412.2686705875 steps=  399 RMS= 0.96411E-03 Markov E=    -415.8959715     t=   815177.7
Qu     200119 E=     -404.7097209723 steps=  458 RMS= 0.93429E-03 Markov E=    -412.2686706     t=   815179.2
Qu     200120 E=     -410.6942614793 steps=  491 RMS= 0.86765E-03 Markov E=    -412.2686706     t=   815180.9
Qu     200121 E=     2783.6713664932 steps=  865 RMS= 0.97840E-03 Markov E=    -410.6942615     t=   815184.6
Qu     200122 E=     -410.6941882059 steps=  310 RMS= 0.89773E-03 Markov E=    -410.6942615     t=   815185.5
Qu     200123 E=     3296.6264587811 steps=  428 RMS= 0.99045E-03 Markov E=    -410.6941882     t=   815186.8
Qu     200124 E=     -410.6942616042 steps=  539 RMS= 0.98727E-03 Markov E=    -410.6941882     t=   815188.7
Qu     200125 E=     -393.3239941877 steps=  463 RMS= 0.88431E-03 Markov E=    -410.6942616     t=   815190.2
Qu     200126 E=     -402.6767562510 steps=  668 RMS= 0.86239E-03 Markov E=    -410.6942616     t=   815192.8
Qu     200127 E=     -412.2686857074 steps=  495 RMS= 0.82943E-03 Markov E=    -410.6942616     t=   815194.5
Qu     200128 E=     -410.1626711200 steps=  703 RMS= 0.94781E-03 Markov E=    -412.2686857     t=   815197.4
Qu     200129 E=     -410.1520403059 steps=  693 RMS= 0.91312E-03 Markov E=    -410.1626711     t=   815200.2
Qu     200130 E=     -410.6942528472 steps=  553 RMS= 0.96178E-03 Markov E=    -410.1520403     t=   815202.3
Qu     200131 E=     -405.4772647777 steps=  564 RMS= 0.99768E-03 Markov E=    -410.6942528     t=   815204.4
Qu     200132 E=     -405.4772548430 steps=  514 RMS= 0.93044E-03 Markov E=    -410.6942528     t=   815206.2
Qu     200133 E=     -401.8376215521 steps=  412 RMS= 0.89678E-03 Markov E=    -410.6942528     t=   815207.5
Qu     200134 E=     -394.2922640175 steps=  851 RMS= 0.55604E-03 Markov E=    -410.6942528     t=   815211.2
Qu     200135 E=     -409.6854676667 steps=  519 RMS= 0.93879E-03 Markov E=    -410.6942528     t=   815213.0
Qu     200136 E=     -408.1904322335 steps=  446 RMS= 0.80303E-03 Markov E=    -409.6854677     t=   815214.5
Qu     200137 E=     -391.4439726133 steps=  748 RMS= 0.57197E-03 Markov E=    -408.1904322     t=   815217.7
Qu     200138 E=     -408.1904333316 steps=  383 RMS= 0.68432E-03 Markov E=    -408.1904322     t=   815218.8
Qu     200139 E=     -408.1904407836 steps=  418 RMS= 0.74329E-03 Markov E=    -408.1904333     t=   815220.2
Qu     200140 E=     -411.5291095581 steps=  413 RMS= 0.87377E-03 Markov E=    -408.1904408     t=   815221.5
Qu     200141 E=     -398.2722583964 steps=  512 RMS= 0.78444E-03 Markov E=    -411.5291096     t=   815223.3
Qu     200142 E=     -402.2052133089 steps=  448 RMS= 0.75763E-03 Markov E=    -411.5291096     t=   815224.7
Qu     200143 E=     -397.8260557106 steps=  503 RMS= 0.71698E-03 Markov E=    -411.5291096     t=   815226.5
Qu     200144 E=     -389.7173478280 steps=  925 RMS= 0.93886E-03 Markov E=    -411.5291096     t=   815230.5
Qu     200145 E=     -411.5291182838 steps=  392 RMS= 0.94935E-03 Markov E=    -411.5291096     t=   815231.7
Qu     200146 E=     -411.5291240959 steps=  370 RMS= 0.92345E-03 Markov E=    -411.5291183     t=   815232.8
Qu     200147 E=     2093.6319003636 steps=  671 RMS= 0.80241E-03 Markov E=    -411.5291241     t=   815235.5
Qu     200148 E=     -411.5291076258 steps=  328 RMS= 0.73560E-03 Markov E=    -411.5291241     t=   815236.4
Qu     200149 E=     -403.8003000688 steps=  598 RMS= 0.84213E-03 Markov E=    -411.5291076     t=   815238.7
Qu     200150 E=     -411.5764214012 steps=  651 RMS= 0.86724E-03 Markov E=    -411.5291076     t=   815241.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200151 E=     -408.8810453765 steps=  451 RMS= 0.92975E-03 Markov E=    -411.5764214     t=   815242.8
Qu     200152 E=     -411.5763603510 steps=  366 RMS= 0.85154E-03 Markov E=    -411.5764214     t=   815243.9
Qu     200153 E=     -405.9831536331 steps=  392 RMS= 0.97731E-03 Markov E=    -411.5763604     t=   815245.1
Qu     200154 E=     -392.1576581332 steps=  723 RMS= 0.88034E-03 Markov E=    -411.5763604     t=   815248.1
Qu     200155 E=     -382.4172064449 steps=  849 RMS= 0.74500E-03 Markov E=    -411.5763604     t=   815251.7
Qu     200156 E=     -405.8136420347 steps=  506 RMS= 0.96333E-03 Markov E=    -411.5763604     t=   815253.5
Qu     200157 E=     -411.5764066113 steps=  399 RMS= 0.71794E-03 Markov E=    -411.5763604     t=   815254.7
Qu     200158 E=     -405.0240962841 steps=  920 RMS= 0.97780E-03 Markov E=    -411.5764066     t=   815258.7
Qu     200159 E=     -409.1830273044 steps=  482 RMS= 0.88951E-03 Markov E=    -411.5764066     t=   815260.3
Qu     200160 E=     -411.5764187215 steps=  690 RMS= 0.99835E-03 Markov E=    -411.5764066     t=   815263.1
Qu     200161 E=     -405.9279316872 steps=  678 RMS= 0.61125E-03 Markov E=    -411.5764187     t=   815265.8
Qu     200162 E=     -390.6941601688 steps=  764 RMS= 0.87766E-03 Markov E=    -411.5764187     t=   815269.0
Qu     200163 E=     -411.7633523129 steps=  386 RMS= 0.76407E-03 Markov E=    -411.5764187     t=   815270.1
Qu     200164 E=     -408.3482064185 steps=  461 RMS= 0.93122E-03 Markov E=    -411.7633523     t=   815271.6
Qu     200165 E=     -411.7633311356 steps=  366 RMS= 0.95221E-03 Markov E=    -411.7633523     t=   815272.7
Qu     200166 E=     -414.4232472357 steps=  600 RMS= 0.96607E-03 Markov E=    -411.7633311     t=   815275.0
Qu     200167 E=     -408.9019051066 steps=  454 RMS= 0.88052E-03 Markov E=    -414.4232472     t=   815276.5
Qu     200168 E=     -405.2039376270 steps=  576 RMS= 0.90035E-03 Markov E=    -414.4232472     t=   815278.6
Qu     200169 E=     -414.4232146158 steps=  362 RMS= 0.94048E-03 Markov E=    -414.4232472     t=   815279.6
Qu     200170 E=     -413.7728900163 steps=  680 RMS= 0.81568E-03 Markov E=    -414.4232146     t=   815282.4
Qu     200171 E=     -391.4632436375 steps=  451 RMS= 0.91779E-03 Markov E=    -413.7728900     t=   815283.8
Qu     200172 E=     -409.5309214601 steps=  610 RMS= 0.75600E-03 Markov E=    -413.7728900     t=   815286.1
Qu     200173 E=     -413.7728809592 steps=  563 RMS= 0.90936E-03 Markov E=    -413.7728900     t=   815288.2
Qu     200174 E=     -406.9995439657 steps=  690 RMS= 0.95433E-03 Markov E=    -413.7728810     t=   815290.9
Qu     200175 E=     -403.4731576719 steps=  400 RMS= 0.87673E-03 Markov E=    -413.7728810     t=   815292.1
Qu     200176 E=     -402.6459018859 steps=  444 RMS= 0.99136E-03 Markov E=    -413.7728810     t=   815293.5
Qu     200177 E=     -397.0811959627 steps=  424 RMS= 0.99228E-03 Markov E=    -413.7728810     t=   815294.9
Qu     200178 E=     -403.0034407683 steps=  434 RMS= 0.87839E-03 Markov E=    -413.7728810     t=   815296.3
Qu     200179 E=     -404.8477169933 steps=  643 RMS= 0.63422E-03 Markov E=    -413.7728810     t=   815298.8
Qu     200180 E=     -413.7728662746 steps=  412 RMS= 0.85250E-03 Markov E=    -413.7728810     t=   815300.1
Qu     200181 E=     -400.2691731983 steps=  515 RMS= 0.81876E-03 Markov E=    -413.7728663     t=   815301.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200182  did not converge
Qu     200182 E=   388671.7734892461 steps= 5539 RMS= 0.25687E-01 Markov E=    -413.7728663     t=   815333.1
Qu     200183 E=     -413.7728765608 steps=  436 RMS= 0.89374E-03 Markov E=    -413.7728663     t=   815334.5
Qu     200184 E=     -405.1808692464 steps=  462 RMS= 0.90697E-03 Markov E=    -413.7728766     t=   815336.1
Qu     200185 E=     -399.1585945657 steps=  688 RMS= 0.97865E-03 Markov E=    -413.7728766     t=   815338.8
Qu     200186 E=     -409.5298519876 steps=  483 RMS= 0.89703E-03 Markov E=    -413.7728766     t=   815340.5
Qu     200187 E=     -408.8494949486 steps=  519 RMS= 0.96784E-03 Markov E=    -409.5298520     t=   815342.3
Qu     200188 E=     -398.1477242488 steps=  447 RMS= 0.89674E-03 Markov E=    -408.8494949     t=   815343.8
Qu     200189 E=     -408.8493899349 steps=  354 RMS= 0.89398E-03 Markov E=    -408.8494949     t=   815344.8
Qu     200190 E=     -408.8494326108 steps=  410 RMS= 0.93761E-03 Markov E=    -408.8493899     t=   815346.0
Qu     200191 E=     -408.8495060254 steps=  465 RMS= 0.93557E-03 Markov E=    -408.8494326     t=   815347.6
Qu     200192 E=     -413.2967721088 steps=  378 RMS= 0.85381E-03 Markov E=    -408.8495060     t=   815348.7
Qu     200193 E=     -394.6870436368 steps=  708 RMS= 0.91763E-03 Markov E=    -413.2967721     t=   815351.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200194  did not converge
Qu     200194 E=   557925.3874661587 steps= 8060 RMS= 0.10730E-01 Markov E=    -413.2967721     t=   815396.4
Qu     200195 E=     -413.2967330049 steps=  367 RMS= 0.87106E-03 Markov E=    -413.2967721     t=   815397.5
Qu     200196 E=     -408.2774397637 steps=  439 RMS= 0.57576E-03 Markov E=    -413.2967330     t=   815398.9
Qu     200197 E=     -413.2967546487 steps=  406 RMS= 0.99659E-03 Markov E=    -413.2967330     t=   815400.2
Qu     200198 E=     -414.3263223716 steps=  729 RMS= 0.97967E-03 Markov E=    -413.2967546     t=   815403.2
Qu     200199 E=     -394.7951682279 steps=  445 RMS= 0.87648E-03 Markov E=    -414.3263224     t=   815404.6
Qu     200200 E=     -408.0028423458 steps=  474 RMS= 0.90840E-03 Markov E=    -414.3263224     t=   815406.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  200201  did not converge
Qu     200201 E=   972340.9687452698 steps=10000 RMS= 0.79384E-01 Markov E=    -414.3263224     t=   815450.4
Qu     200202 E=     -414.3263090580 steps=  352 RMS= 0.91599E-03 Markov E=    -414.3263224     t=   815451.3
Qu     200203 E=     -408.8415438958 steps=  646 RMS= 0.80623E-03 Markov E=    -414.3263091     t=   815453.5
Qu     200204 E=     -410.7592288762 steps=  469 RMS= 0.96980E-03 Markov E=    -414.3263091     t=   815454.8
Qu     200205 E=     -405.9260729034 steps=  507 RMS= 0.93953E-03 Markov E=    -414.3263091     t=   815456.3
Qu     200206 E=     -413.8160707723 steps=  381 RMS= 0.88634E-03 Markov E=    -414.3263091     t=   815457.4
Qu     200207 E=     -414.3263161411 steps=  327 RMS= 0.96711E-03 Markov E=    -414.3263091     t=   815458.2
Qu     200208 E=     -411.0660284177 steps=  452 RMS= 0.93713E-03 Markov E=    -414.3263161     t=   815459.5
Qu     200209 E=     -408.2950375180 steps=  703 RMS= 0.89947E-03 Markov E=    -414.3263161     t=   815461.9
Qu     200210 E=     -406.4053310498 steps=  487 RMS= 0.76176E-03 Markov E=    -414.3263161     t=   815463.3
Qu     200211 E=     -393.3960559495 steps=  491 RMS= 0.93194E-03 Markov E=    -414.3263161     t=   815464.7
Qu     200212 E=     -394.5085982460 steps=  479 RMS= 0.77191E-03 Markov E=    -414.3263161     t=   815466.1
Qu     200213 E=     -412.6234799089 steps=  400 RMS= 0.71363E-03 Markov E=    -414.3263161     t=   815467.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200214  did not converge
Qu     200214 E=   419763.6546586495 steps= 6807 RMS= 0.69317E-02 Markov E=    -412.6234799     t=   815498.0
Qu     200215 E=     -404.3427244005 steps=  889 RMS= 0.97023E-03 Markov E=    -412.6234799     t=   815501.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200216  did not converge
Qu     200216 E=   414819.2285781513 steps= 7990 RMS= 0.35194E-02 Markov E=    -412.6234799     t=   815537.3
Qu     200217 E=     -409.0736054304 steps=  547 RMS= 0.90372E-03 Markov E=    -412.6234799     t=   815539.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200218  did not converge
Qu     200218 E=   147667.5677060475 steps= 3966 RMS= 0.37251E-02 Markov E=    -412.6234799     t=   815556.2
Qu     200219 E=     -411.9687627708 steps=  499 RMS= 0.82458E-03 Markov E=    -412.6234799     t=   815557.8
Qu     200220 E=     -406.3486350011 steps=  481 RMS= 0.93059E-03 Markov E=    -411.9687628     t=   815559.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200221  did not converge
Qu     200221 E=   557944.5424554275 steps= 3977 RMS= 0.54750E-01 Markov E=    -411.9687628     t=   815576.7
Qu     200222 E=     -412.4184892295 steps=  384 RMS= 0.88723E-03 Markov E=    -411.9687628     t=   815577.7
Qu     200223 E=     -409.6999488554 steps=  474 RMS= 0.96146E-03 Markov E=    -412.4184892     t=   815579.2
Qu     200224 E=     -406.2637552232 steps=  419 RMS= 0.76373E-03 Markov E=    -412.4184892     t=   815580.3
Qu     200225 E=     -402.1718907127 steps=  669 RMS= 0.54427E-03 Markov E=    -412.4184892     t=   815582.5
Qu     200226 E=     -405.4690942066 steps=  723 RMS= 0.93964E-03 Markov E=    -412.4184892     t=   815585.0
Qu     200227 E=     -410.4699865741 steps=  444 RMS= 0.89694E-03 Markov E=    -412.4184892     t=   815586.3
Qu     200228 E=     -411.1985611297 steps=  611 RMS= 0.91746E-03 Markov E=    -412.4184892     t=   815588.3
Qu     200229 E=     -412.6234676085 steps=  352 RMS= 0.76171E-03 Markov E=    -411.1985611     t=   815589.2
Qu     200230 E=     -394.1568624152 steps=  609 RMS= 0.94907E-03 Markov E=    -412.6234676     t=   815591.2
Qu     200231 E=     -383.5128602538 steps=  949 RMS= 0.96309E-03 Markov E=    -412.6234676     t=   815594.5
Qu     200232 E=     -412.6234632826 steps=  303 RMS= 0.71167E-03 Markov E=    -412.6234676     t=   815595.3
Qu     200233 E=     -405.4713861536 steps=  725 RMS= 0.98909E-03 Markov E=    -412.6234633     t=   815597.7
Qu     200234 E=     -405.0747307518 steps=  497 RMS= 0.98764E-03 Markov E=    -412.6234633     t=   815599.3
Qu     200235 E=     -414.4232322939 steps=  682 RMS= 0.99370E-03 Markov E=    -412.6234633     t=   815601.5
Qu     200236 E=     -413.2967394164 steps=  786 RMS= 0.99417E-03 Markov E=    -414.4232323     t=   815604.3
Qu     200237 E=     -408.4803425448 steps=  507 RMS= 0.93638E-03 Markov E=    -414.4232323     t=   815605.8
Qu     200238 E=     -396.5186643771 steps=  393 RMS= 0.76891E-03 Markov E=    -414.4232323     t=   815606.9
Qu     200239 E=     -414.3263321671 steps=  533 RMS= 0.83992E-03 Markov E=    -414.4232323     t=   815608.5
Qu     200240 E=     -410.7571741418 steps=  444 RMS= 0.60624E-03 Markov E=    -414.3263322     t=   815609.8
Qu     200241 E=     -400.2102448178 steps=  824 RMS= 0.97888E-03 Markov E=    -414.3263322     t=   815612.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200242  did not converge
Qu     200242 E=   431818.8094601336 steps= 3774 RMS= 0.78193E-02 Markov E=    -414.3263322     t=   815629.5
Qu     200243 E=     -401.3298751912 steps=  543 RMS= 0.99059E-03 Markov E=    -414.3263322     t=   815631.2
Qu     200244 E=     -414.3263228996 steps=  329 RMS= 0.84579E-03 Markov E=    -414.3263322     t=   815632.0
Qu     200245 E=     -396.6597867623 steps=  567 RMS= 0.94066E-03 Markov E=    -414.3263229     t=   815633.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200246  did not converge
Qu     200246 E=   413669.0273591456 steps= 7100 RMS= 0.42806E-02 Markov E=    -414.3263229     t=   815665.6
WARNING - Quench  200247  did not converge
Qu     200247 E=  1030988.6513315070 steps=10000 RMS=  9.4732     Markov E=    -414.3263229     t=   815710.8
Qu     200248 E=     -407.7599868795 steps=  483 RMS= 0.96828E-03 Markov E=    -414.3263229     t=   815712.3
Qu     200249 E=     -391.3835932000 steps=  775 RMS= 0.73381E-03 Markov E=    -414.3263229     t=   815714.9
Qu     200250 E=     -413.7731857947 steps=  611 RMS= 0.89587E-03 Markov E=    -414.3263229     t=   815716.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200251 E=     -402.4037556006 steps=  492 RMS= 0.84157E-03 Markov E=    -413.7731858     t=   815718.3
Qu     200252 E=     -408.2438635871 steps=  589 RMS= 0.88879E-03 Markov E=    -413.7731858     t=   815720.2
Qu     200253 E=     -403.4683606836 steps=  588 RMS= 0.79808E-03 Markov E=    -413.7731858     t=   815722.1
Qu     200254 E=     -394.7129038859 steps=  490 RMS= 0.92002E-03 Markov E=    -413.7731858     t=   815723.5
Qu     200255 E=     2963.1402649873 steps=  654 RMS= 0.92773E-03 Markov E=    -413.7731858     t=   815725.7
Qu     200256 E=     -409.8694450558 steps=  355 RMS= 0.90974E-03 Markov E=    -413.7731858     t=   815726.6
Qu     200257 E=     -413.7728731657 steps=  374 RMS= 0.85677E-03 Markov E=    -413.7731858     t=   815727.7
Qu     200258 E=     3299.6451352989 steps= 1017 RMS= 0.86258E-03 Markov E=    -413.7728732     t=   815731.4
Qu     200259 E=     -393.3658482873 steps=  676 RMS= 0.96793E-03 Markov E=    -413.7728732     t=   815733.7
Qu     200260 E=     -404.0122654815 steps=  417 RMS= 0.91176E-03 Markov E=    -413.7728732     t=   815734.8
Qu     200261 E=     -413.7728456951 steps=  347 RMS= 0.87212E-03 Markov E=    -413.7728732     t=   815735.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200262  did not converge
Qu     200262 E=   972336.9104651846 steps= 8280 RMS= 0.21061E-01 Markov E=    -413.7728457     t=   815772.6
Qu     200263 E=     -413.7728844757 steps=  476 RMS= 0.94737E-03 Markov E=    -413.7728457     t=   815774.0
Qu     200264 E=     -413.7728228161 steps=  339 RMS= 0.86476E-03 Markov E=    -413.7728845     t=   815774.9
Qu     200265 E=     -412.6422563354 steps=  394 RMS= 0.92280E-03 Markov E=    -413.7728228     t=   815775.9
Qu     200266 E=     -407.5777131037 steps=  557 RMS= 0.85384E-03 Markov E=    -412.6422563     t=   815777.7
Qu     200267 E=     -408.1986671369 steps=  364 RMS= 0.87131E-03 Markov E=    -412.6422563     t=   815778.6
Qu     200268 E=     -400.8009944476 steps=  556 RMS= 0.89220E-03 Markov E=    -412.6422563     t=   815780.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200269  did not converge
Qu     200269 E=   413657.5136070815 steps= 5813 RMS= 0.18227E-01 Markov E=    -412.6422563     t=   815806.5
Qu     200270 E=     -407.5757841618 steps=  681 RMS= 0.91719E-03 Markov E=    -412.6422563     t=   815808.8
Qu     200271 E=     -414.3263278484 steps=  569 RMS= 0.99459E-03 Markov E=    -412.6422563     t=   815810.6
Qu     200272 E=     -410.7571557677 steps=  393 RMS= 0.84284E-03 Markov E=    -414.3263278     t=   815811.6
Qu     200273 E=     -393.0048663252 steps=  768 RMS= 0.88306E-03 Markov E=    -414.3263278     t=   815814.2
Qu     200274 E=     -406.5240217005 steps=  371 RMS= 0.90354E-03 Markov E=    -414.3263278     t=   815815.2
Qu     200275 E=     -413.2967612365 steps=  575 RMS= 0.95064E-03 Markov E=    -414.3263278     t=   815817.0
Qu     200276 E=     -408.6779649848 steps=  895 RMS= 0.80863E-03 Markov E=    -413.2967612     t=   815820.2
Qu     200277 E=     -406.7846364100 steps=  362 RMS= 0.86464E-03 Markov E=    -413.2967612     t=   815821.2
Qu     200278 E=     -392.0349471508 steps=  530 RMS= 0.97373E-03 Markov E=    -413.2967612     t=   815822.8
Qu     200279 E=     -413.2966394773 steps=  596 RMS= 0.94012E-03 Markov E=    -413.2967612     t=   815824.7
Qu     200280 E=     -408.2774465890 steps=  536 RMS= 0.84075E-03 Markov E=    -413.2966395     t=   815826.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200281  did not converge
Qu     200281 E=   972336.9869365762 steps= 6615 RMS= 0.29051E-01 Markov E=    -413.2966395     t=   815855.6
Qu     200282 E=     -408.8494813591 steps=  476 RMS= 0.66342E-03 Markov E=    -413.2966395     t=   815857.0
Qu     200283 E=     -413.2967663889 steps=  806 RMS= 0.64423E-03 Markov E=    -413.2966395     t=   815859.9
Qu     200284 E=     -413.2967447603 steps=  453 RMS= 0.96992E-03 Markov E=    -413.2967664     t=   815861.2
Qu     200285 E=     -413.2967783414 steps=  796 RMS= 0.79652E-03 Markov E=    -413.2967448     t=   815864.0
Qu     200286 E=     -399.1388884395 steps=  674 RMS= 0.87378E-03 Markov E=    -413.2967783     t=   815866.2
Qu     200287 E=     -413.2967705750 steps=  503 RMS= 0.70863E-03 Markov E=    -413.2967783     t=   815867.8
WARNING - Quench  200288  did not converge
Qu     200288 E=   972337.2398782469 steps=10000 RMS=  1.8568     Markov E=    -413.2967706     t=   815913.0
Qu     200289 E=     -400.7063937115 steps=  696 RMS= 0.93389E-03 Markov E=    -413.2967706     t=   815915.3
Qu     200290 E=     -405.4772080981 steps=  681 RMS= 0.91946E-03 Markov E=    -413.2967706     t=   815917.6
Qu     200291 E=   147625.1180748729 steps= 3273 RMS= 0.71587E-03 Markov E=    -413.2967706     t=   815932.0
Qu     200292 E=     -408.8542799171 steps=  760 RMS= 0.97282E-03 Markov E=    -413.2967706     t=   815934.6
Qu     200293 E=     -414.4232260413 steps=  516 RMS= 0.96062E-03 Markov E=    -413.2967706     t=   815936.2
Qu     200294 E=     -404.2051965292 steps=  499 RMS= 0.98468E-03 Markov E=    -414.4232260     t=   815937.7
Qu     200295 E=     -399.6887586091 steps=  658 RMS= 0.88821E-03 Markov E=    -414.4232260     t=   815939.9
Qu     200296 E=     -385.9198607996 steps=  558 RMS= 0.99815E-03 Markov E=    -414.4232260     t=   815941.7
Qu     200297 E=     -408.9019109743 steps=  574 RMS= 0.87024E-03 Markov E=    -414.4232260     t=   815943.5
Qu     200298 E=     -414.4232376350 steps=  372 RMS= 0.84079E-03 Markov E=    -414.4232260     t=   815944.5
Qu     200299 E=     -403.4407029983 steps=  506 RMS= 0.99422E-03 Markov E=    -414.4232376     t=   815946.0
Qu     200300 E=     -401.1132774827 steps=  486 RMS= 0.97176E-03 Markov E=    -414.4232376     t=   815947.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     200301 E=     -407.0414561153 steps=  726 RMS= 0.74474E-03 Markov E=    -414.4232376     t=   815950.1
Qu     200302 E=     -411.0083965628 steps=  429 RMS= 0.82355E-03 Markov E=    -414.4232376     t=   815951.2
Qu     200303 E=     -393.9292860438 steps=  740 RMS= 0.97701E-03 Markov E=    -414.4232376     t=   815953.7
Qu     200304 E=   148503.0348485145 steps= 4394 RMS= 0.65448E-03 Markov E=    -414.4232376     t=   815972.5
Qu     200305 E=     -410.7750576312 steps=  501 RMS= 0.86824E-03 Markov E=    -414.4232376     t=   815974.0
Qu     200306 E=     -414.4231992167 steps=  437 RMS= 0.96242E-03 Markov E=    -414.4232376     t=   815975.2
Qu     200307 E=     -414.4231342316 steps=  376 RMS= 0.89586E-03 Markov E=    -414.4231992     t=   815976.3
Qu     200308 E=     2960.9273011389 steps=  578 RMS= 0.87317E-03 Markov E=    -414.4231342     t=   815978.1
Qu     200309 E=     -411.7633794297 steps=  510 RMS= 0.71205E-03 Markov E=    -414.4231342     t=   815979.6
Qu     200310 E=     -413.7728525575 steps=  367 RMS= 0.98276E-03 Markov E=    -411.7633794     t=   815980.6
Qu     200311 E=     -408.9019138354 steps=  804 RMS= 0.82332E-03 Markov E=    -413.7728526     t=   815983.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200312  did not converge
Qu     200312 E=     -408.3532712407 steps=  987 RMS= 0.90589E-02 Markov E=    -413.7728526     t=   815987.2
Qu     200313 E=     -414.4231987075 steps=  646 RMS= 0.90078E-03 Markov E=    -413.7728526     t=   815989.3
Qu     200314 E=     -414.4232233845 steps=  357 RMS= 0.83032E-03 Markov E=    -414.4231987     t=   815990.3
Qu     200315 E=     -411.5763935146 steps=  369 RMS= 0.97424E-03 Markov E=    -414.4232234     t=   815991.3
Qu     200316 E=     -401.7564860293 steps=  529 RMS= 0.93712E-03 Markov E=    -414.4232234     t=   815992.8
Qu     200317 E=     -396.0636373258 steps=  440 RMS= 0.93648E-03 Markov E=    -414.4232234     t=   815994.1
Qu     200318 E=     -411.5764116607 steps=  486 RMS= 0.96175E-03 Markov E=    -414.4232234     t=   815995.5
Qu     200319 E=     -414.4232321279 steps=  380 RMS= 0.72663E-03 Markov E=    -414.4232234     t=   815996.5
Qu     200320 E=     -412.6360316716 steps=  756 RMS= 0.95115E-03 Markov E=    -414.4232321     t=   815999.2
Qu     200321 E=     -414.4232129634 steps=  338 RMS= 0.94453E-03 Markov E=    -414.4232321     t=   816000.1
Qu     200322 E=     2095.2176350086 steps=  536 RMS= 0.76689E-03 Markov E=    -414.4232130     t=   816001.7
Qu     200323 E=     -414.4232354246 steps=  416 RMS= 0.84241E-03 Markov E=    -414.4232130     t=   816002.9
Qu     200324 E=     1579.0896032351 steps=  793 RMS= 0.98375E-03 Markov E=    -414.4232354     t=   816005.7
Qu     200325 E=     -414.4232301556 steps=  410 RMS= 0.93842E-03 Markov E=    -414.4232354     t=   816006.9
Qu     200326 E=     -414.4232394704 steps=  396 RMS= 0.90622E-03 Markov E=    -414.4232302     t=   816007.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200327  did not converge
Qu     200327 E=     3300.4283317725 steps=  993 RMS= 0.16638E-01 Markov E=    -414.4232395     t=   816011.7
Qu     200328 E=     -414.4230092376 steps=  472 RMS= 0.95082E-03 Markov E=    -414.4232395     t=   816013.1
Qu     200329 E=     -413.2966603798 steps=  514 RMS= 0.94911E-03 Markov E=    -414.4230092     t=   816014.7
Qu     200330 E=     -396.3690598982 steps=  932 RMS= 0.74963E-03 Markov E=    -414.4230092     t=   816018.0
Qu     200331 E=     -409.5296982746 steps=  872 RMS= 0.73861E-03 Markov E=    -414.4230092     t=   816021.1
Qu     200332 E=     -372.5158566907 steps=  941 RMS= 0.96154E-03 Markov E=    -414.4230092     t=   816024.5
Qu     200333 E=     -414.4232497647 steps=  704 RMS= 0.58410E-03 Markov E=    -414.4230092     t=   816027.0
Qu     200334 E=     -410.3667884107 steps=  519 RMS= 0.74111E-03 Markov E=    -414.4232498     t=   816028.5
Qu     200335 E=     -414.4231199750 steps=  390 RMS= 0.93440E-03 Markov E=    -414.4232498     t=   816029.6
Qu     200336 E=     2094.2520743244 steps=  523 RMS= 0.88794E-03 Markov E=    -414.4231200     t=   816031.2
Qu     200337 E=     -405.4569734411 steps=  639 RMS= 0.93895E-03 Markov E=    -414.4231200     t=   816033.3
Qu     200338 E=     -408.9018787942 steps=  612 RMS= 0.81229E-03 Markov E=    -414.4231200     t=   816035.3
Qu     200339 E=     -414.4231967846 steps=  386 RMS= 0.92229E-03 Markov E=    -414.4231200     t=   816036.4
Qu     200340 E=     -414.4231991190 steps=  445 RMS= 0.80379E-03 Markov E=    -414.4231968     t=   816037.6
Qu     200341 E=     -407.6153585879 steps=  699 RMS= 0.96936E-03 Markov E=    -414.4231991     t=   816040.1
Qu     200342 E=     -404.7724241771 steps=  777 RMS= 0.80081E-03 Markov E=    -414.4231991     t=   816042.7
Qu     200343 E=     -402.4922328017 steps=  422 RMS= 0.96500E-03 Markov E=    -414.4231991     t=   816043.9
Qu     200344 E=     -414.4232411093 steps=  738 RMS= 0.71123E-03 Markov E=    -414.4231991     t=   816046.5
Qu     200345 E=     -411.0905601198 steps=  851 RMS= 0.90885E-03 Markov E=    -414.4232411     t=   816049.5
Qu     200346 E=     3326.7409895416 steps=  752 RMS= 0.97740E-03 Markov E=    -414.4232411     t=   816052.0
Qu     200347 E=     -398.5158946567 steps=  588 RMS= 0.91682E-03 Markov E=    -414.4232411     t=   816053.9
Qu     200348 E=     -414.4232526526 steps=  713 RMS= 0.88362E-03 Markov E=    -414.4232411     t=   816056.3
Qu     200349 E=     -396.6686790323 steps=  713 RMS= 0.86834E-03 Markov E=    -414.4232527     t=   816058.7
Qu     200350 E=     -414.4232373613 steps=  349 RMS= 0.94752E-03 Markov E=    -414.4232527     t=   816059.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200351 E=     -414.4232482898 steps=  872 RMS= 0.59827E-03 Markov E=    -414.4232374     t=   816062.8
Qu     200352 E=     -408.8494524821 steps=  450 RMS= 0.99052E-03 Markov E=    -414.4232483     t=   816064.1
Qu     200353 E=     -392.1162282893 steps=  595 RMS= 0.86778E-03 Markov E=    -414.4232483     t=   816066.0
Qu     200354 E=     -398.2723862929 steps=  892 RMS= 0.97853E-03 Markov E=    -414.4232483     t=   816069.1
Qu     200355 E=     -408.9062143318 steps=  826 RMS= 0.75601E-03 Markov E=    -414.4232483     t=   816072.1
Qu     200356 E=     -408.9019113125 steps=  610 RMS= 0.86094E-03 Markov E=    -414.4232483     t=   816074.1
Qu     200357 E=     -384.6903719774 steps=  820 RMS= 0.81424E-03 Markov E=    -414.4232483     t=   816076.7
Qu     200358 E=     -405.8557945614 steps=  609 RMS= 0.94156E-03 Markov E=    -414.4232483     t=   816078.7
Qu     200359 E=     -404.7280566711 steps=  377 RMS= 0.95305E-03 Markov E=    -414.4232483     t=   816079.7
Qu     200360 E=     -414.4232303844 steps=  466 RMS= 0.85021E-03 Markov E=    -414.4232483     t=   816081.1
Qu     200361 E=     -411.4627419887 steps=  420 RMS= 0.96807E-03 Markov E=    -414.4232304     t=   816082.3
Qu     200362 E=     -414.4232522873 steps= 1164 RMS= 0.94653E-03 Markov E=    -414.4232304     t=   816086.7
Qu     200363 E=     -394.6864402649 steps=  719 RMS= 0.75275E-03 Markov E=    -414.4232523     t=   816089.1
Qu     200364 E=     -398.6814779113 steps=  642 RMS= 0.93630E-03 Markov E=    -414.4232523     t=   816091.3
Qu     200365 E=     -407.5507374929 steps=  780 RMS= 0.81833E-03 Markov E=    -414.4232523     t=   816094.0
Qu     200366 E=     -394.3823929654 steps=  662 RMS= 0.99998E-03 Markov E=    -414.4232523     t=   816096.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200367  did not converge
Qu     200367 E=   557932.9491504637 steps= 8518 RMS= 0.32383E-02 Markov E=    -414.4232523     t=   816133.4
Qu     200368 E=     -414.4307858545 steps=  816 RMS= 0.69782E-03 Markov E=    -414.4232523     t=   816136.2
Qu     200369 E=     -414.4232298435 steps=  488 RMS= 0.78183E-03 Markov E=    -414.4307859     t=   816137.7
Qu     200370 E=     -406.2011377826 steps=  486 RMS= 0.87961E-03 Markov E=    -414.4232298     t=   816139.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200371  did not converge
Qu     200371 E=     -399.8676821681 steps=  993 RMS= 0.13372E-02 Markov E=    -414.4232298     t=   816143.0
Qu     200372 E=     -404.2938509168 steps=  432 RMS= 0.92410E-03 Markov E=    -414.4232298     t=   816144.3
Qu     200373 E=     -404.6380039245 steps=  605 RMS= 0.79028E-03 Markov E=    -414.4232298     t=   816146.2
Qu     200374 E=     -408.9018885203 steps=  546 RMS= 0.95030E-03 Markov E=    -414.4232298     t=   816148.0
Qu     200375 E=     -400.3569724810 steps=  586 RMS= 0.88769E-03 Markov E=    -414.4232298     t=   816149.9
Qu     200376 E=     -412.6360267446 steps=  493 RMS= 0.98907E-03 Markov E=    -414.4232298     t=   816151.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200377  did not converge
Qu     200377 E=  1122713.3976059840 steps= 6581 RMS= 0.21425E-01 Markov E=    -414.4232298     t=   816179.8
Qu     200378 E=     -414.4232387212 steps=  447 RMS= 0.93177E-03 Markov E=    -414.4232298     t=   816181.0
Qu     200379 E=     -411.5764060555 steps=  441 RMS= 0.78723E-03 Markov E=    -414.4232387     t=   816182.3
Qu     200380 E=     -394.4692864476 steps=  620 RMS= 0.97282E-03 Markov E=    -414.4232387     t=   816184.3
WARNING - Quench  200381  did not converge
Qu     200381 E=   993631.2702544752 steps=10000 RMS=  3.0510     Markov E=    -414.4232387     t=   816228.9
Qu     200382 E=     -404.6380070625 steps=  729 RMS= 0.95944E-03 Markov E=    -414.4232387     t=   816231.4
WARNING - Quench  200383  did not converge
Qu     200383 E=  1458354.3478373520 steps=10000 RMS= 0.52568     Markov E=    -414.4232387     t=   816277.0
Qu     200384 E=     -407.0413971181 steps=  384 RMS= 0.98831E-03 Markov E=    -414.4232387     t=   816278.0
Qu     200385 E=     -414.4232462529 steps=  559 RMS= 0.78517E-03 Markov E=    -414.4232387     t=   816279.8
Qu     200386 E=     -411.5096266461 steps=  869 RMS= 0.57225E-03 Markov E=    -414.4232463     t=   816282.9
Qu     200387 E=     -401.7967198867 steps=  721 RMS= 0.95409E-03 Markov E=    -414.4232463     t=   816285.3
Qu     200388 E=     -408.4803336913 steps=  422 RMS= 0.85438E-03 Markov E=    -414.4232463     t=   816286.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200389  did not converge
Qu     200389 E=   972719.8212051406 steps= 9088 RMS= 0.15116E-01 Markov E=    -414.4232463     t=   816326.9
Qu     200390 E=     -411.5764206955 steps=  564 RMS= 0.90421E-03 Markov E=    -414.4232463     t=   816328.7
Qu     200391 E=     -406.9275674776 steps=  417 RMS= 0.87915E-03 Markov E=    -414.4232463     t=   816329.9
Qu     200392 E=     -414.4232397705 steps=  340 RMS= 0.88047E-03 Markov E=    -414.4232463     t=   816330.8
Qu     200393 E=     -389.2297541659 steps=  627 RMS= 0.84537E-03 Markov E=    -414.4232398     t=   816332.8
Qu     200394 E=     -414.4232387704 steps=  437 RMS= 0.63078E-03 Markov E=    -414.4232398     t=   816334.1
Qu     200395 E=     -405.5075472467 steps=  458 RMS= 0.93915E-03 Markov E=    -414.4232388     t=   816335.4
Qu     200396 E=     -411.7371400180 steps=  294 RMS= 0.94012E-03 Markov E=    -414.4232388     t=   816336.1
Qu     200397 E=     -403.2224452200 steps=  490 RMS= 0.81608E-03 Markov E=    -414.4232388     t=   816337.5
Qu     200398 E=     -408.9019029887 steps=  547 RMS= 0.98414E-03 Markov E=    -414.4232388     t=   816339.2
Qu     200399 E=     -398.2462955857 steps=  719 RMS= 0.95734E-03 Markov E=    -414.4232388     t=   816341.6
Qu     200400 E=     -403.4406749967 steps=  420 RMS= 0.93825E-03 Markov E=    -414.4232388     t=   816342.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench  200401  did not converge
Qu     200401 E=   972342.9126436965 steps=10000 RMS= 0.33569E-01 Markov E=    -414.4232388     t=   816388.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200402  did not converge
Qu     200402 E=   419751.2746637203 steps= 6953 RMS= 0.66357E-01 Markov E=    -414.4232388     t=   816419.6
Qu     200403 E=     -408.4803383887 steps=  495 RMS= 0.93640E-03 Markov E=    -414.4232388     t=   816421.1
Qu     200404 E=     -414.4232356393 steps=  346 RMS= 0.76310E-03 Markov E=    -414.4232388     t=   816422.0
Qu     200405 E=     -401.4912412290 steps=  457 RMS= 0.95007E-03 Markov E=    -414.4232356     t=   816423.4
Qu     200406 E=     -392.8598846902 steps=  747 RMS= 0.93605E-03 Markov E=    -414.4232356     t=   816425.9
Qu     200407 E=     -414.4232513835 steps=  743 RMS= 0.66664E-03 Markov E=    -414.4232356     t=   816428.4
Qu     200408 E=     -408.9062550395 steps=  813 RMS= 0.55097E-03 Markov E=    -414.4232514     t=   816431.3
Qu     200409 E=     -414.4232111335 steps=  324 RMS= 0.94915E-03 Markov E=    -414.4232514     t=   816432.1
Qu     200410 E=     -408.8495107987 steps=  525 RMS= 0.79988E-03 Markov E=    -414.4232111     t=   816433.7
Qu     200411 E=     -414.4232502512 steps=  492 RMS= 0.97507E-03 Markov E=    -414.4232111     t=   816435.2
Qu     200412 E=     -405.0006665455 steps=  595 RMS= 0.97075E-03 Markov E=    -414.4232503     t=   816437.0
Qu     200413 E=     -411.7853996514 steps=  369 RMS= 0.88363E-03 Markov E=    -414.4232503     t=   816438.0
Qu     200414 E=     -409.0075713313 steps=  529 RMS= 0.83408E-03 Markov E=    -414.4232503     t=   816439.6
Qu     200415 E=     2958.9232538461 steps=  609 RMS= 0.87371E-03 Markov E=    -414.4232503     t=   816441.6
Qu     200416 E=     -408.6366393596 steps=  771 RMS= 0.91567E-03 Markov E=    -414.4232503     t=   816444.3
Qu     200417 E=     -408.3482312892 steps=  526 RMS= 0.94241E-03 Markov E=    -414.4232503     t=   816445.9
Qu     200418 E=     -411.7633533611 steps=  381 RMS= 0.97678E-03 Markov E=    -414.4232503     t=   816446.9
Qu     200419 E=     -405.3899186244 steps=  614 RMS= 0.76045E-03 Markov E=    -411.7633534     t=   816448.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200420  did not converge
Qu     200420 E=   147628.0092373238 steps= 2861 RMS= 0.13333E-02 Markov E=    -411.7633534     t=   816461.5
Qu     200421 E=     2086.8729601345 steps=  736 RMS= 0.90671E-03 Markov E=    -411.7633534     t=   816463.9
Qu     200422 E=     -408.4803262913 steps=  442 RMS= 0.96329E-03 Markov E=    -411.7633534     t=   816465.2
Qu     200423 E=     -395.9008810321 steps=  434 RMS= 0.79877E-03 Markov E=    -411.7633534     t=   816466.4
Qu     200424 E=     -408.9019143333 steps=  776 RMS= 0.82860E-03 Markov E=    -411.7633534     t=   816469.1
Qu     200425 E=     -408.9018875384 steps=  548 RMS= 0.91822E-03 Markov E=    -408.9019143     t=   816470.9
Qu     200426 E=     -408.9018603133 steps=  344 RMS= 0.92251E-03 Markov E=    -408.9018875     t=   816471.7
Qu     200427 E=     -408.9019043433 steps=  722 RMS= 0.85699E-03 Markov E=    -408.9018603     t=   816474.2
Qu     200428 E=     -395.4134953130 steps=  841 RMS= 0.64778E-03 Markov E=    -408.9019043     t=   816477.2
Qu     200429 E=     -415.4241553893 steps=  431 RMS= 0.87477E-03 Markov E=    -408.9019043     t=   816478.4
Qu     200430 E=     -415.4213773529 steps=  625 RMS= 0.95235E-03 Markov E=    -415.4241554     t=   816480.4
Qu     200431 E=     -415.4241428732 steps=  399 RMS= 0.84967E-03 Markov E=    -415.4213774     t=   816481.5
Qu     200432 E=     -415.4241139953 steps=  415 RMS= 0.99487E-03 Markov E=    -415.4241429     t=   816482.7
Qu     200433 E=     -412.2987778518 steps=  405 RMS= 0.82558E-03 Markov E=    -415.4241140     t=   816483.8
WARNING - Quench  200434  did not converge
Qu     200434 E=  1025515.8697237930 steps=10000 RMS=  1.8035     Markov E=    -415.4241140     t=   816528.7
Qu     200435 E=     -415.4241360233 steps=  352 RMS= 0.98386E-03 Markov E=    -415.4241140     t=   816529.7
Qu     200436 E=     -409.0075683539 steps=  503 RMS= 0.78500E-03 Markov E=    -415.4241360     t=   816531.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200437  did not converge
Qu     200437 E=   419750.8164517868 steps= 6279 RMS= 0.70169E-02 Markov E=    -415.4241360     t=   816558.9
Qu     200438 E=     -406.4886480571 steps=  451 RMS= 0.95350E-03 Markov E=    -415.4241360     t=   816560.1
Qu     200439 E=     -412.0666686472 steps=  420 RMS= 0.83441E-03 Markov E=    -415.4241360     t=   816561.3
Qu     200440 E=     -396.0338152675 steps=  560 RMS= 0.80393E-03 Markov E=    -412.0666686     t=   816563.0
Qu     200441 E=     -404.2938503340 steps=  533 RMS= 0.95316E-03 Markov E=    -412.0666686     t=   816564.7
Qu     200442 E=     -408.3482320289 steps=  612 RMS= 0.90100E-03 Markov E=    -412.0666686     t=   816566.7
Qu     200443 E=     -397.9902644382 steps=  524 RMS= 0.90139E-03 Markov E=    -412.0666686     t=   816568.2
Qu     200444 E=     -405.6414963224 steps=  540 RMS= 0.99900E-03 Markov E=    -412.0666686     t=   816569.9
Qu     200445 E=     -411.4957917486 steps=  349 RMS= 0.90887E-03 Markov E=    -412.0666686     t=   816570.8
Qu     200446 E=     2924.4154778873 steps=  584 RMS= 0.98212E-03 Markov E=    -411.4957917     t=   816572.6
Qu     200447 E=     -405.9285550320 steps=  458 RMS= 0.88643E-03 Markov E=    -411.4957917     t=   816573.9
Qu     200448 E=     -408.9019005130 steps=  560 RMS= 0.98350E-03 Markov E=    -411.4957917     t=   816575.7
Qu     200449 E=     -414.4232406413 steps=  474 RMS= 0.77059E-03 Markov E=    -411.4957917     t=   816577.1
Qu     200450 E=     -401.7566246685 steps=  548 RMS= 0.84025E-03 Markov E=    -414.4232406     t=   816578.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200451  did not converge
Qu     200451 E=     -392.9287340713 steps=  980 RMS= 0.58505E-01 Markov E=    -414.4232406     t=   816582.4
Qu     200452 E=     -406.7846513518 steps=  443 RMS= 0.91184E-03 Markov E=    -414.4232406     t=   816583.7
Qu     200453 E=     -414.4232242987 steps=  467 RMS= 0.85373E-03 Markov E=    -414.4232406     t=   816585.1
Qu     200454 E=     -396.3689014129 steps=  387 RMS= 0.88838E-03 Markov E=    -414.4232243     t=   816586.1
Qu     200455 E=     -414.4232125285 steps=  365 RMS= 0.98161E-03 Markov E=    -414.4232243     t=   816587.1
Qu     200456 E=     -402.0666471372 steps=  492 RMS= 0.96425E-03 Markov E=    -414.4232125     t=   816588.5
Qu     200457 E=     -414.4232127661 steps=  366 RMS= 0.82705E-03 Markov E=    -414.4232125     t=   816589.5
Qu     200458 E=     -408.2774347703 steps=  482 RMS= 0.94606E-03 Markov E=    -414.4232128     t=   816590.9
Qu     200459 E=     -414.4232312200 steps=  353 RMS= 0.96225E-03 Markov E=    -414.4232128     t=   816591.8
Qu     200460 E=     -414.4232391506 steps=  396 RMS= 0.83471E-03 Markov E=    -414.4232312     t=   816592.9
Qu     200461 E=     -414.4232429565 steps=  485 RMS= 0.99421E-03 Markov E=    -414.4232392     t=   816594.3
Qu     200462 E=     -408.9019083948 steps=  557 RMS= 0.70382E-03 Markov E=    -414.4232430     t=   816596.1
Qu     200463 E=     -397.7536493071 steps=  799 RMS= 0.52523E-03 Markov E=    -414.4232430     t=   816598.9
Qu     200464 E=     -408.3482284875 steps=  405 RMS= 0.83720E-03 Markov E=    -414.4232430     t=   816600.0
Qu     200465 E=     -408.9019103635 steps=  552 RMS= 0.93400E-03 Markov E=    -414.4232430     t=   816601.8
Qu     200466 E=     -408.9694097982 steps=  802 RMS= 0.66137E-03 Markov E=    -414.4232430     t=   816604.6
Qu     200467 E=     -408.3482386341 steps=  506 RMS= 0.74700E-03 Markov E=    -414.4232430     t=   816606.2
Qu     200468 E=     -405.2039379955 steps=  534 RMS= 0.88866E-03 Markov E=    -414.4232430     t=   816607.8
Qu     200469 E=     -394.7099402971 steps=  583 RMS= 0.96225E-03 Markov E=    -414.4232430     t=   816609.7
Qu     200470 E=     -414.4232253162 steps=  335 RMS= 0.91209E-03 Markov E=    -414.4232430     t=   816610.6
Qu     200471 E=     -414.4232315410 steps=  397 RMS= 0.96871E-03 Markov E=    -414.4232253     t=   816611.7
Qu     200472 E=     -376.3021554810 steps=  601 RMS= 0.69463E-03 Markov E=    -414.4232315     t=   816613.6
Qu     200473 E=     -414.4232184281 steps=  341 RMS= 0.92639E-03 Markov E=    -414.4232315     t=   816614.5
Qu     200474 E=     -396.7731519396 steps=  649 RMS= 0.96444E-03 Markov E=    -414.4232184     t=   816616.6
Qu     200475 E=     -414.4232455574 steps=  451 RMS= 0.87751E-03 Markov E=    -414.4232184     t=   816617.9
Qu     200476 E=     -408.9020018951 steps=  567 RMS= 0.61791E-03 Markov E=    -414.4232456     t=   816619.8
Qu     200477 E=     -408.7039476102 steps=  983 RMS= 0.98206E-03 Markov E=    -414.4232456     t=   816623.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200478  did not converge
Qu     200478 E=   419746.9431617251 steps= 5648 RMS= 0.49800E-02 Markov E=    -414.4232456     t=   816648.7
Qu     200479 E=     -391.5156343341 steps=  770 RMS= 0.91311E-03 Markov E=    -414.4232456     t=   816651.3
Qu     200480 E=     -405.8563755360 steps=  680 RMS= 0.87323E-03 Markov E=    -414.4232456     t=   816653.6
Qu     200481 E=     -411.5618430589 steps=  872 RMS= 0.76784E-03 Markov E=    -414.4232456     t=   816656.7
Qu     200482 E=     -394.2401619306 steps=  670 RMS= 0.98712E-03 Markov E=    -414.4232456     t=   816658.9
Qu     200483 E=     -414.2549125589 steps=  721 RMS= 0.85666E-03 Markov E=    -414.4232456     t=   816661.3
Qu     200484 E=     -414.4232314422 steps=  420 RMS= 0.96934E-03 Markov E=    -414.2549126     t=   816662.5
Qu     200485 E=     -414.4232386985 steps=  368 RMS= 0.74763E-03 Markov E=    -414.4232314     t=   816663.5
Qu     200486 E=     -389.9441776481 steps=  413 RMS= 0.88640E-03 Markov E=    -414.4232387     t=   816664.6
Qu     200487 E=     -402.1600493169 steps=  599 RMS= 0.80852E-03 Markov E=    -414.4232387     t=   816666.5
Qu     200488 E=     -396.5417139647 steps=  470 RMS= 0.99583E-03 Markov E=    -414.4232387     t=   816667.8
Qu     200489 E=     -411.5764012751 steps=  385 RMS= 0.78665E-03 Markov E=    -414.4232387     t=   816668.9
Qu     200490 E=     -399.0066854020 steps=  543 RMS= 0.97238E-03 Markov E=    -414.4232387     t=   816670.6
Qu     200491 E=     -407.9159509372 steps=  485 RMS= 0.57848E-03 Markov E=    -414.4232387     t=   816672.0
Qu     200492 E=     -394.4540036973 steps=  669 RMS= 0.96539E-03 Markov E=    -414.4232387     t=   816674.2
Qu     200493 E=     -393.2125706223 steps=  518 RMS= 0.99103E-03 Markov E=    -414.4232387     t=   816675.8
Qu     200494 E=     -391.9427144099 steps=  602 RMS= 0.99403E-03 Markov E=    -414.4232387     t=   816677.6
Qu     200495 E=     -408.9018574834 steps=  660 RMS= 0.90021E-03 Markov E=    -414.4232387     t=   816679.9
Qu     200496 E=     -411.5764128613 steps=  503 RMS= 0.87562E-03 Markov E=    -414.4232387     t=   816681.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200497  did not converge
Qu     200497 E=   557940.4660316550 steps= 6909 RMS= 0.25030E-01 Markov E=    -414.4232387     t=   816712.0
Qu     200498 E=     -405.4772503360 steps=  481 RMS= 0.91140E-03 Markov E=    -414.4232387     t=   816713.4
Qu     200499 E=     -410.9757992441 steps=  804 RMS= 0.97650E-03 Markov E=    -414.4232387     t=   816716.1
Qu     200500 E=     -388.6438326657 steps=  663 RMS= 0.94502E-03 Markov E=    -414.4232387     t=   816718.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     200501 E=     -414.4232315377 steps=  382 RMS= 0.76084E-03 Markov E=    -414.4232387     t=   816719.4
Qu     200502 E=     -408.3482423155 steps=  657 RMS= 0.60835E-03 Markov E=    -414.4232315     t=   816721.6
Qu     200503 E=     -414.4232428512 steps=  411 RMS= 0.98847E-03 Markov E=    -414.4232315     t=   816722.8
Qu     200504 E=     -414.4232448720 steps=  500 RMS= 0.82110E-03 Markov E=    -414.4232429     t=   816724.3
Qu     200505 E=     -414.4232409872 steps=  374 RMS= 0.94233E-03 Markov E=    -414.4232449     t=   816725.3
Qu     200506 E=     -390.0498749336 steps=  536 RMS= 0.92918E-03 Markov E=    -414.4232410     t=   816726.9
Qu     200507 E=     -407.6092282219 steps=  410 RMS= 0.97254E-03 Markov E=    -414.4232410     t=   816728.1
Qu     200508 E=     -414.4322667487 steps=  716 RMS= 0.97381E-03 Markov E=    -414.4232410     t=   816730.5
Qu     200509 E=     -411.4958012064 steps=  424 RMS= 0.97858E-03 Markov E=    -414.4322667     t=   816731.7
Qu     200510 E=     2090.5631848982 steps=  477 RMS= 0.94308E-03 Markov E=    -414.4322667     t=   816733.0
Qu     200511 E=     -403.4465283732 steps=  431 RMS= 0.99973E-03 Markov E=    -414.4322667     t=   816734.3
Qu     200512 E=     -392.0346400651 steps=  599 RMS= 0.90785E-03 Markov E=    -414.4322667     t=   816736.1
Qu     200513 E=     -405.7053906667 steps=  674 RMS= 0.80328E-03 Markov E=    -414.4322667     t=   816738.4
Qu     200514 E=     -414.4232420658 steps=  428 RMS= 0.77570E-03 Markov E=    -414.4322667     t=   816739.6
Qu     200515 E=     -412.6360308278 steps=  522 RMS= 0.94669E-03 Markov E=    -414.4232421     t=   816741.2
Qu     200516 E=     -389.9981943332 steps=  833 RMS= 0.45866E-03 Markov E=    -414.4232421     t=   816744.2
Qu     200517 E=     -414.4232172673 steps=  351 RMS= 0.93774E-03 Markov E=    -414.4232421     t=   816745.1
Qu     200518 E=     -414.4232387748 steps=  411 RMS= 0.97787E-03 Markov E=    -414.4232173     t=   816746.3
Qu     200519 E=     -392.0991583874 steps=  748 RMS= 0.82253E-03 Markov E=    -414.4232388     t=   816748.8
Qu     200520 E=     -400.0632832618 steps=  797 RMS= 0.69677E-03 Markov E=    -414.4232388     t=   816751.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200521  did not converge
Qu     200521 E=   147626.9091025013 steps= 3572 RMS= 0.35677E-02 Markov E=    -414.4232388     t=   816767.5
Qu     200522 E=     -409.5298818815 steps=  861 RMS= 0.86132E-03 Markov E=    -414.4232388     t=   816770.6
Qu     200523 E=     -414.4232375566 steps=  339 RMS= 0.96256E-03 Markov E=    -414.4232388     t=   816771.5
Qu     200524 E=     -407.3632104007 steps=  466 RMS= 0.90511E-03 Markov E=    -414.4232376     t=   816772.9
Qu     200525 E=     -414.4232296992 steps=  466 RMS= 0.99169E-03 Markov E=    -414.4232376     t=   816774.2
Qu     200526 E=     -408.8494866698 steps=  519 RMS= 0.90852E-03 Markov E=    -414.4232297     t=   816775.8
Qu     200527 E=     -414.4231929430 steps=  361 RMS= 0.90712E-03 Markov E=    -414.4232297     t=   816776.8
Qu     200528 E=     2079.3580014284 steps=  457 RMS= 0.95740E-03 Markov E=    -414.4231929     t=   816778.1
Qu     200529 E=     -405.9065526080 steps=  730 RMS= 0.92513E-03 Markov E=    -414.4231929     t=   816780.5
Qu     200530 E=     -414.4232335010 steps=  305 RMS= 0.96647E-03 Markov E=    -414.4231929     t=   816781.2
Qu     200531 E=     -410.3581900149 steps=  605 RMS= 0.94171E-03 Markov E=    -414.4232335     t=   816783.2
Qu     200532 E=     -405.7269727685 steps=  474 RMS= 0.94320E-03 Markov E=    -414.4232335     t=   816784.5
Qu     200533 E=     -375.5897524939 steps=  789 RMS= 0.95744E-03 Markov E=    -414.4232335     t=   816787.2
Qu     200534 E=     -376.1845009240 steps=  921 RMS= 0.99407E-03 Markov E=    -414.4232335     t=   816790.5
WARNING - Quench  200535  did not converge
Qu     200535 E=   426569.3604491602 steps=10000 RMS= 0.20783     Markov E=    -414.4232335     t=   816834.9
Qu     200536 E=     -399.4869714323 steps=  683 RMS= 0.94738E-03 Markov E=    -414.4232335     t=   816837.2
Qu     200537 E=     -414.4232263925 steps=  404 RMS= 0.85964E-03 Markov E=    -414.4232335     t=   816838.3
Qu     200538 E=     -403.1485882413 steps=  720 RMS= 0.89489E-03 Markov E=    -414.4232264     t=   816840.8
Qu     200539 E=     2076.4198025650 steps=  628 RMS= 0.97952E-03 Markov E=    -414.4232264     t=   816843.0
Qu     200540 E=     -414.4232435941 steps=  391 RMS= 0.83433E-03 Markov E=    -414.4232264     t=   816844.0
Qu     200541 E=     -412.1205332025 steps=  613 RMS= 0.95533E-03 Markov E=    -414.4232436     t=   816846.1
Qu     200542 E=     -412.1205098181 steps=  431 RMS= 0.95207E-03 Markov E=    -412.1205332     t=   816847.3
Qu     200543 E=     -398.5694568392 steps=  683 RMS= 0.68348E-03 Markov E=    -412.1205098     t=   816849.6
Qu     200544 E=     -414.4705770914 steps=  331 RMS= 0.95466E-03 Markov E=    -412.1205098     t=   816850.4
Qu     200545 E=     -411.2785410575 steps=  523 RMS= 0.97316E-03 Markov E=    -414.4705771     t=   816852.1
Qu     200546 E=     -404.2735776951 steps=  569 RMS= 0.88604E-03 Markov E=    -414.4705771     t=   816853.9
Qu     200547 E=     2099.8276429166 steps=  490 RMS= 0.94012E-03 Markov E=    -414.4705771     t=   816855.3
Qu     200548 E=     -412.2826152424 steps=  467 RMS= 0.86984E-03 Markov E=    -414.4705771     t=   816856.7
Qu     200549 E=     -412.2825949887 steps=  469 RMS= 0.95361E-03 Markov E=    -412.2826152     t=   816858.1
Qu     200550 E=     -410.3776010050 steps=  400 RMS= 0.93734E-03 Markov E=    -412.2825950     t=   816859.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200551 E=     -410.3775556962 steps=  390 RMS= 0.84388E-03 Markov E=    -410.3776010     t=   816860.2
Qu     200552 E=     -411.5265826034 steps=  532 RMS= 0.85527E-03 Markov E=    -410.3775557     t=   816861.9
Qu     200553 E=     -399.6649302547 steps=  621 RMS= 0.82282E-03 Markov E=    -411.5265826     t=   816863.9
Qu     200554 E=     -411.7731537866 steps=  450 RMS= 0.88266E-03 Markov E=    -411.5265826     t=   816865.1
Qu     200555 E=     -392.2725715044 steps=  683 RMS= 0.93414E-03 Markov E=    -411.7731538     t=   816867.4
Qu     200556 E=     -412.2826092399 steps=  434 RMS= 0.89025E-03 Markov E=    -411.7731538     t=   816868.6
Qu     200557 E=     -411.9090496409 steps=  455 RMS= 0.95046E-03 Markov E=    -412.2826092     t=   816869.9
Qu     200558 E=     -403.1146128971 steps=  666 RMS= 0.97488E-03 Markov E=    -411.9090496     t=   816872.2
Qu     200559 E=     -408.3083455295 steps=  410 RMS= 0.95629E-03 Markov E=    -411.9090496     t=   816873.3
Qu     200560 E=     -412.2826148599 steps=  369 RMS= 0.84649E-03 Markov E=    -411.9090496     t=   816874.3
Qu     200561 E=     3299.0397934833 steps=  767 RMS= 0.75803E-03 Markov E=    -412.2826149     t=   816876.9
Qu     200562 E=     -412.2825861207 steps=  367 RMS= 0.99414E-03 Markov E=    -412.2826149     t=   816877.9
Qu     200563 E=     -395.1871713908 steps=  594 RMS= 0.96043E-03 Markov E=    -412.2825861     t=   816879.8
Qu     200564 E=     -411.7729909278 steps=  426 RMS= 0.96015E-03 Markov E=    -412.2825861     t=   816881.0
Qu     200565 E=     -389.7573966212 steps=  678 RMS= 0.91566E-03 Markov E=    -411.7729909     t=   816883.2
Qu     200566 E=     -406.2436513261 steps=  537 RMS= 0.87615E-03 Markov E=    -411.7729909     t=   816884.9
Qu     200567 E=     -411.5265807337 steps=  610 RMS= 0.83602E-03 Markov E=    -411.7729909     t=   816886.9
Qu     200568 E=     -404.5539913331 steps= 1051 RMS= 0.56329E-03 Markov E=    -411.5265807     t=   816890.7
Qu     200569 E=     -411.7730077819 steps=  390 RMS= 0.66788E-03 Markov E=    -411.5265807     t=   816891.8
Qu     200570 E=     -411.7729976968 steps=  426 RMS= 0.97554E-03 Markov E=    -411.7730078     t=   816893.0
Qu     200571 E=     -388.6919753517 steps=  588 RMS= 0.91435E-03 Markov E=    -411.7729977     t=   816894.9
Qu     200572 E=     -383.3175875312 steps=  517 RMS= 0.70001E-03 Markov E=    -411.7729977     t=   816896.4
Qu     200573 E=     -405.9808161234 steps=  826 RMS= 0.98914E-03 Markov E=    -411.7729977     t=   816899.3
Qu     200574 E=     -400.1167543261 steps=  727 RMS= 0.97532E-03 Markov E=    -411.7729977     t=   816901.8
Qu     200575 E=     -408.3083409427 steps=  420 RMS= 0.95581E-03 Markov E=    -411.7729977     t=   816903.0
Qu     200576 E=     -411.5265337499 steps=  385 RMS= 0.93848E-03 Markov E=    -411.7729977     t=   816904.1
Qu     200577 E=     -411.7730054787 steps=  504 RMS= 0.97952E-03 Markov E=    -411.7729977     t=   816905.6
Qu     200578 E=     -394.3241798713 steps=  461 RMS= 0.90683E-03 Markov E=    -411.7730055     t=   816906.9
Qu     200579 E=     -402.3641052047 steps=  509 RMS= 0.98399E-03 Markov E=    -411.7730055     t=   816908.5
Qu     200580 E=     -411.5265592840 steps=  564 RMS= 0.90840E-03 Markov E=    -411.7730055     t=   816910.3
Qu     200581 E=     -398.6319804255 steps=  709 RMS= 0.72590E-03 Markov E=    -411.5265593     t=   816912.7
Qu     200582 E=     2087.1827732171 steps=  489 RMS= 0.96649E-03 Markov E=    -411.5265593     t=   816914.1
Qu     200583 E=     -411.5265815160 steps=  430 RMS= 0.81067E-03 Markov E=    -411.5265593     t=   816915.4
Qu     200584 E=     -391.2008546635 steps=  877 RMS= 0.78940E-03 Markov E=    -411.5265815     t=   816918.3
Qu     200585 E=     -408.0923910287 steps=  449 RMS= 0.92746E-03 Markov E=    -411.5265815     t=   816919.6
Qu     200586 E=     -411.5265669407 steps=  418 RMS= 0.84522E-03 Markov E=    -411.5265815     t=   816920.8
Qu     200587 E=     -384.1916919809 steps=  594 RMS= 0.84418E-03 Markov E=    -411.5265669     t=   816922.7
Qu     200588 E=     -386.6584376527 steps=  470 RMS= 0.97753E-03 Markov E=    -411.5265669     t=   816924.1
Qu     200589 E=     -411.7729790624 steps=  455 RMS= 0.87987E-03 Markov E=    -411.5265669     t=   816925.4
Qu     200590 E=     -383.2024077691 steps=  560 RMS= 0.89453E-03 Markov E=    -411.7729791     t=   816927.2
Qu     200591 E=     -411.7729895172 steps=  371 RMS= 0.74427E-03 Markov E=    -411.7729791     t=   816928.2
Qu     200592 E=     -411.7729590602 steps=  549 RMS= 0.97635E-03 Markov E=    -411.7729895     t=   816929.9
Qu     200593 E=     -410.3775821780 steps=  447 RMS= 0.96316E-03 Markov E=    -411.7729591     t=   816931.2
Qu     200594 E=     -411.7729480103 steps=  428 RMS= 0.92454E-03 Markov E=    -411.7729591     t=   816932.4
Qu     200595 E=     -410.3671250025 steps=  612 RMS= 0.83405E-03 Markov E=    -411.7729480     t=   816934.5
Qu     200596 E=     -414.6704824772 steps=  471 RMS= 0.70393E-03 Markov E=    -410.3671250     t=   816935.8
Qu     200597 E=     -404.2735691444 steps=  687 RMS= 0.75886E-03 Markov E=    -414.6704825     t=   816938.2
Qu     200598 E=     -393.3242722151 steps=  633 RMS= 0.98356E-03 Markov E=    -414.6704825     t=   816940.2
Qu     200599 E=     -398.2051057074 steps=  776 RMS= 0.72034E-03 Markov E=    -414.6704825     t=   816942.9
Qu     200600 E=     -414.6704539414 steps=  399 RMS= 0.78372E-03 Markov E=    -414.6704825     t=   816944.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     200601 E=     -409.9648809513 steps=  473 RMS= 0.80708E-03 Markov E=    -414.6704539     t=   816945.4
Qu     200602 E=     -409.9648127010 steps=  613 RMS= 0.92527E-03 Markov E=    -414.6704539     t=   816947.4
Qu     200603 E=     -409.9648543568 steps=  509 RMS= 0.86081E-03 Markov E=    -414.6704539     t=   816948.9
Qu     200604 E=     3284.2604607594 steps=  890 RMS= 0.95409E-03 Markov E=    -414.6704539     t=   816952.1
Qu     200605 E=     -395.9928327177 steps=  728 RMS= 0.80516E-03 Markov E=    -414.6704539     t=   816954.6
Qu     200606 E=     -396.4980740337 steps=  906 RMS= 0.86438E-03 Markov E=    -414.6704539     t=   816957.7
Qu     200607 E=     -408.4626039817 steps=  630 RMS= 0.90928E-03 Markov E=    -414.6704539     t=   816959.8
Qu     200608 E=     -411.5265663578 steps=  758 RMS= 0.91561E-03 Markov E=    -414.6704539     t=   816962.5
Qu     200609 E=     -414.6704584838 steps=  425 RMS= 0.69843E-03 Markov E=    -414.6704539     t=   816963.7
Qu     200610 E=     -404.7664186051 steps=  422 RMS= 0.96356E-03 Markov E=    -414.6704585     t=   816964.9
Qu     200611 E=     -405.5162251397 steps=  931 RMS= 0.55150E-03 Markov E=    -414.6704585     t=   816968.1
Qu     200612 E=     -408.4740940886 steps=  642 RMS= 0.89105E-03 Markov E=    -414.6704585     t=   816970.3
WARNING - Quench  200613  did not converge
Qu     200613 E=   941784.9435868266 steps=10000 RMS=  3.8469     Markov E=    -414.6704585     t=   817013.9
Qu     200614 E=     -411.9089457066 steps=  418 RMS= 0.94777E-03 Markov E=    -414.6704585     t=   817015.1
Qu     200615 E=     -409.1596302227 steps=  575 RMS= 0.67173E-03 Markov E=    -414.6704585     t=   817016.9
Qu     200616 E=     -414.6703858715 steps=  372 RMS= 0.67945E-03 Markov E=    -414.6704585     t=   817017.9
Qu     200617 E=     -407.2850777926 steps=  854 RMS= 0.96128E-03 Markov E=    -414.6703859     t=   817021.0
Qu     200618 E=     -406.2693976219 steps=  917 RMS= 0.75634E-03 Markov E=    -414.6703859     t=   817024.3
Qu     200619 E=     -411.9090002818 steps=  359 RMS= 0.96492E-03 Markov E=    -414.6703859     t=   817025.2
Qu     200620 E=     -405.9622470806 steps=  458 RMS= 0.88720E-03 Markov E=    -411.9090003     t=   817026.5
Qu     200621 E=     -411.9090495439 steps=  407 RMS= 0.92659E-03 Markov E=    -411.9090003     t=   817027.6
Qu     200622 E=     -411.9090342169 steps=  485 RMS= 0.98658E-03 Markov E=    -411.9090495     t=   817029.1
Qu     200623 E=     -408.7395884120 steps=  577 RMS= 0.97805E-03 Markov E=    -411.9090342     t=   817030.9
Qu     200624 E=     -408.7395911460 steps=  352 RMS= 0.94649E-03 Markov E=    -411.9090342     t=   817031.8
Qu     200625 E=     -411.9090471188 steps=  466 RMS= 0.95483E-03 Markov E=    -411.9090342     t=   817033.2
Qu     200626 E=     -404.6797887510 steps=  748 RMS= 0.76885E-03 Markov E=    -411.9090471     t=   817035.7
Qu     200627 E=     -411.9090431676 steps=  403 RMS= 0.93943E-03 Markov E=    -411.9090471     t=   817036.8
Qu     200628 E=     -411.9090237868 steps=  449 RMS= 0.94468E-03 Markov E=    -411.9090432     t=   817038.1
Qu     200629 E=     -414.6704749632 steps=  380 RMS= 0.95489E-03 Markov E=    -411.9090238     t=   817039.1
Qu     200630 E=     -410.0269097696 steps=  373 RMS= 0.95798E-03 Markov E=    -414.6704750     t=   817040.1
Qu     200631 E=     -400.5855499372 steps=  464 RMS= 0.76972E-03 Markov E=    -414.6704750     t=   817041.5
WARNING - Quench  200632  did not converge
Qu     200632 E=   972653.6544176894 steps=10000 RMS=  3.2377     Markov E=    -414.6704750     t=   817086.1
Qu     200633 E=     -414.6705965722 steps=  704 RMS= 0.63241E-03 Markov E=    -414.6704750     t=   817088.5
Qu     200634 E=     -412.5410703274 steps=  979 RMS= 0.83919E-03 Markov E=    -414.6705966     t=   817092.2
Qu     200635 E=     -414.6704620084 steps=  623 RMS= 0.85052E-03 Markov E=    -414.6705966     t=   817094.2
Qu     200636 E=     -414.5477775948 steps=  345 RMS= 0.93219E-03 Markov E=    -414.6704620     t=   817095.1
Qu     200637 E=     -414.5478110056 steps=  423 RMS= 0.82852E-03 Markov E=    -414.5477776     t=   817096.3
Qu     200638 E=     -414.5483667585 steps=  708 RMS= 0.84711E-03 Markov E=    -414.5478110     t=   817098.8
Qu     200639 E=     -410.4261215649 steps=  469 RMS= 0.88704E-03 Markov E=    -414.5483668     t=   817100.2
Qu     200640 E=     -409.8554678825 steps=  426 RMS= 0.98567E-03 Markov E=    -414.5483668     t=   817101.3
Qu     200641 E=     -394.7661855409 steps=  608 RMS= 0.91225E-03 Markov E=    -414.5483668     t=   817103.2
Qu     200642 E=     -407.6804475806 steps=  829 RMS= 0.90309E-03 Markov E=    -414.5483668     t=   817106.2
Qu     200643 E=     -414.5478297231 steps=  577 RMS= 0.63003E-03 Markov E=    -414.5483668     t=   817108.1
Qu     200644 E=     -414.5478203150 steps=  450 RMS= 0.98203E-03 Markov E=    -414.5478297     t=   817109.4
Qu     200645 E=     -406.5768444721 steps=  441 RMS= 0.74319E-03 Markov E=    -414.5478203     t=   817110.6
Qu     200646 E=     -414.5478227429 steps=  416 RMS= 0.98251E-03 Markov E=    -414.5478203     t=   817111.8
Qu     200647 E=     -414.5480316466 steps=  688 RMS= 0.97142E-03 Markov E=    -414.5478227     t=   817114.1
Qu     200648 E=     -407.7495586599 steps=  497 RMS= 0.80677E-03 Markov E=    -414.5480316     t=   817115.6
Qu     200649 E=     -401.9983037286 steps=  466 RMS= 0.97268E-03 Markov E=    -414.5480316     t=   817117.0
Qu     200650 E=     -411.7181258944 steps=  557 RMS= 0.84129E-03 Markov E=    -414.5480316     t=   817118.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     200651 E=     -403.1043675252 steps=  441 RMS= 0.81636E-03 Markov E=    -414.5480316     t=   817120.0
Qu     200652 E=     -415.3862814914 steps=  597 RMS= 0.87589E-03 Markov E=    -414.5480316     t=   817121.9
Qu     200653 E=     -386.6913945853 steps=  743 RMS= 0.99238E-03 Markov E=    -415.3862815     t=   817124.4
Qu     200654 E=     -406.7968980608 steps=  628 RMS= 0.77253E-03 Markov E=    -415.3862815     t=   817126.5
Qu     200655 E=     -412.9293815473 steps=  453 RMS= 0.85780E-03 Markov E=    -415.3862815     t=   817127.8
Qu     200656 E=     -396.0201775516 steps=  675 RMS= 0.81972E-03 Markov E=    -415.3862815     t=   817130.0
Qu     200657 E=     -415.3862849795 steps=  567 RMS= 0.96880E-03 Markov E=    -415.3862815     t=   817131.8
Qu     200658 E=     -401.6931672491 steps=  904 RMS= 0.93605E-03 Markov E=    -415.3862850     t=   817134.9
Qu     200659 E=     -415.3862808591 steps=  339 RMS= 0.91890E-03 Markov E=    -415.3862850     t=   817135.8
Qu     200660 E=     -415.3862899949 steps=  482 RMS= 0.74637E-03 Markov E=    -415.3862809     t=   817137.2
Qu     200661 E=     -412.5581869942 steps=  318 RMS= 0.86558E-03 Markov E=    -415.3862900     t=   817138.0
Qu     200662 E=     -414.3263307582 steps=  579 RMS= 0.86954E-03 Markov E=    -415.3862900     t=   817139.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200663  did not converge
Qu     200663 E=   555882.3889330816 steps= 6007 RMS= 0.49023E-01 Markov E=    -415.3862900     t=   817166.7
Qu     200664 E=     -412.9292572950 steps=  412 RMS= 0.99140E-03 Markov E=    -415.3862900     t=   817167.8
Qu     200665 E=     -399.3157427752 steps=  546 RMS= 0.95204E-03 Markov E=    -415.3862900     t=   817169.5
Qu     200666 E=     -410.7868930304 steps=  892 RMS= 0.94465E-03 Markov E=    -415.3862900     t=   817172.6
Qu     200667 E=     -395.9025295602 steps=  943 RMS= 0.84961E-03 Markov E=    -415.3862900     t=   817176.1
Qu     200668 E=     -416.7554603211 steps=  388 RMS= 0.92809E-03 Markov E=    -415.3862900     t=   817177.2
Qu     200669 E=     -416.7554408927 steps=  338 RMS= 0.78538E-03 Markov E=    -416.7554603     t=   817178.0
Qu     200670 E=     -416.7554489719 steps=  484 RMS= 0.94058E-03 Markov E=    -416.7554409     t=   817179.5
Qu     200671 E=     -411.7702500010 steps=  437 RMS= 0.95699E-03 Markov E=    -416.7554490     t=   817180.7
Qu     200672 E=     -396.4153590298 steps=  629 RMS= 0.81758E-03 Markov E=    -416.7554490     t=   817182.6
Qu     200673 E=     -414.6931093704 steps=  619 RMS= 0.87368E-03 Markov E=    -416.7554490     t=   817184.7
Qu     200674 E=     -413.9616895936 steps=  590 RMS= 0.87825E-03 Markov E=    -416.7554490     t=   817186.6
Qu     200675 E=     -396.0519516919 steps=  583 RMS= 0.87020E-03 Markov E=    -413.9616896     t=   817188.5
Qu     200676 E=     -397.7603589326 steps=  372 RMS= 0.75839E-03 Markov E=    -413.9616896     t=   817189.5
Qu     200677 E=     -413.6373997470 steps=  396 RMS= 0.99124E-03 Markov E=    -413.9616896     t=   817190.5
Qu     200678 E=     -398.2057940513 steps=  432 RMS= 0.90575E-03 Markov E=    -413.6373997     t=   817191.7
Qu     200679 E=     -401.5479634339 steps=  481 RMS= 0.94755E-03 Markov E=    -413.6373997     t=   817193.1
Qu     200680 E=     -413.6373929726 steps=  376 RMS= 0.81578E-03 Markov E=    -413.6373997     t=   817194.2
Qu     200681 E=     -398.7663840961 steps=  589 RMS= 0.65366E-03 Markov E=    -413.6373930     t=   817196.0
Qu     200682 E=     -398.5232147641 steps=  899 RMS= 0.81640E-03 Markov E=    -413.6373930     t=   817199.2
Qu     200683 E=     -405.8667736608 steps=  464 RMS= 0.93012E-03 Markov E=    -413.6373930     t=   817200.5
Qu     200684 E=     -394.6980753728 steps=  612 RMS= 0.98593E-03 Markov E=    -413.6373930     t=   817202.5
Qu     200685 E=     -392.8761341353 steps=  615 RMS= 0.86346E-03 Markov E=    -413.6373930     t=   817204.5
Qu     200686 E=     -415.5083449807 steps=  740 RMS= 0.78671E-03 Markov E=    -413.6373930     t=   817207.1
Qu     200687 E=     -412.8305390766 steps=  469 RMS= 0.99175E-03 Markov E=    -415.5083450     t=   817208.4
Qu     200688 E=     -386.9792397002 steps=  684 RMS= 0.77387E-03 Markov E=    -415.5083450     t=   817210.7
Qu     200689 E=     -398.7593396374 steps=  512 RMS= 0.84927E-03 Markov E=    -415.5083450     t=   817212.3
Qu     200690 E=     -416.3816533483 steps=  343 RMS= 0.92178E-03 Markov E=    -415.5083450     t=   817213.2
Qu     200691 E=     -405.8795300585 steps=  587 RMS= 0.96595E-03 Markov E=    -416.3816533     t=   817215.1
Qu     200692 E=     1576.9898232247 steps=  770 RMS= 0.99110E-03 Markov E=    -416.3816533     t=   817217.8
Qu     200693 E=     -405.0335196513 steps=  648 RMS= 0.98114E-03 Markov E=    -416.3816533     t=   817219.9
Qu     200694 E=     -393.3640557438 steps=  845 RMS= 0.83147E-03 Markov E=    -416.3816533     t=   817222.9
Qu     200695 E=     -412.5453904952 steps=  315 RMS= 0.81686E-03 Markov E=    -416.3816533     t=   817223.7
Qu     200696 E=     -405.2840369963 steps=  451 RMS= 0.61604E-03 Markov E=    -416.3816533     t=   817225.0
Qu     200697 E=     -408.5468873693 steps=  471 RMS= 0.97325E-03 Markov E=    -416.3816533     t=   817226.4
Qu     200698 E=     -393.7074827034 steps=  614 RMS= 0.97019E-03 Markov E=    -416.3816533     t=   817228.4
Qu     200699 E=     -416.3816535887 steps=  358 RMS= 0.91425E-03 Markov E=    -416.3816533     t=   817229.3
Qu     200700 E=     -412.5453901986 steps=  494 RMS= 0.83484E-03 Markov E=    -416.3816536     t=   817230.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     200701 E=     -393.6838947615 steps=  786 RMS= 0.75333E-03 Markov E=    -416.3816536     t=   817233.6
Qu     200702 E=     -404.5681748981 steps=  634 RMS= 0.75431E-03 Markov E=    -416.3816536     t=   817235.7
Qu     200703 E=     -406.3505987728 steps=  889 RMS= 0.87942E-03 Markov E=    -416.3816536     t=   817239.0
Qu     200704 E=     -407.3678953735 steps=  826 RMS= 0.99014E-03 Markov E=    -416.3816536     t=   817241.8
Qu     200705 E=     -413.4424877666 steps=  595 RMS= 0.92615E-03 Markov E=    -416.3816536     t=   817243.8
Qu     200706 E=     -412.5453943828 steps=  508 RMS= 0.96842E-03 Markov E=    -416.3816536     t=   817245.3
Qu     200707 E=     -416.3816560727 steps=  320 RMS= 0.98331E-03 Markov E=    -416.3816536     t=   817246.1
Qu     200708 E=     -407.4552740641 steps=  519 RMS= 0.96980E-03 Markov E=    -416.3816561     t=   817247.7
Qu     200709 E=     -395.7840906794 steps=  525 RMS= 0.87255E-03 Markov E=    -416.3816561     t=   817249.3
Qu     200710 E=     -416.1336198530 steps=  490 RMS= 0.94215E-03 Markov E=    -416.3816561     t=   817250.7
Qu     200711 E=     -413.4424853695 steps=  586 RMS= 0.94711E-03 Markov E=    -416.1336199     t=   817252.6
Qu     200712 E=     -415.8053542600 steps=  464 RMS= 0.87889E-03 Markov E=    -416.1336199     t=   817254.0
Qu     200713 E=     -415.8053510104 steps=  322 RMS= 0.76452E-03 Markov E=    -415.8053543     t=   817254.8
Qu     200714 E=     -409.9405366495 steps=  752 RMS= 0.73955E-03 Markov E=    -415.8053510     t=   817257.4
Qu     200715 E=     -403.9074786372 steps= 1032 RMS= 0.81342E-03 Markov E=    -415.8053510     t=   817261.1
Qu     200716 E=     -412.4258031719 steps=  477 RMS= 0.89662E-03 Markov E=    -415.8053510     t=   817262.6
Qu     200717 E=     -410.4604396284 steps=  393 RMS= 0.74200E-03 Markov E=    -415.8053510     t=   817263.6
Qu     200718 E=     -418.0505661427 steps=  379 RMS= 0.73823E-03 Markov E=    -415.8053510     t=   817264.7
Qu     200719 E=     -416.5816683755 steps=  845 RMS= 0.87924E-03 Markov E=    -418.0505661     t=   817267.6
Qu     200720 E=     -411.0858998190 steps=  429 RMS= 0.99709E-03 Markov E=    -416.5816684     t=   817268.8
Qu     200721 E=     -388.4787633642 steps=  532 RMS= 0.94934E-03 Markov E=    -416.5816684     t=   817270.4
Qu     200722 E=     -383.2097683238 steps=  673 RMS= 0.99336E-03 Markov E=    -416.5816684     t=   817272.5
Qu     200723 E=     -412.0135260046 steps=  374 RMS= 0.91247E-03 Markov E=    -416.5816684     t=   817273.5
WARNING - Quench  200724  did not converge
Qu     200724 E=   389028.5847811728 steps=10000 RMS=  3.4614     Markov E=    -416.5816684     t=   817318.2
Qu     200725 E=     3288.6755547894 steps=  608 RMS= 0.94629E-03 Markov E=    -416.5816684     t=   817320.1
Qu     200726 E=     -410.6296653941 steps=  593 RMS= 0.92107E-03 Markov E=    -416.5816684     t=   817322.1
Qu     200727 E=     -416.5722802497 steps=  308 RMS= 0.77817E-03 Markov E=    -416.5816684     t=   817322.8
Qu     200728 E=     3266.0517402237 steps=  851 RMS= 0.49250E-03 Markov E=    -416.5722802     t=   817325.8
Qu     200729 E=     -414.1492561715 steps=  736 RMS= 0.76854E-03 Markov E=    -416.5722802     t=   817328.5
Qu     200730 E=     -386.3799811823 steps=  835 RMS= 0.89790E-03 Markov E=    -416.5722802     t=   817331.4
Qu     200731 E=     -410.9014846997 steps=  756 RMS= 0.89739E-03 Markov E=    -416.5722802     t=   817334.0
Qu     200732 E=     -411.0858837370 steps=  498 RMS= 0.98345E-03 Markov E=    -416.5722802     t=   817335.5
Qu     200733 E=     -411.0858936633 steps=  676 RMS= 0.88983E-03 Markov E=    -416.5722802     t=   817337.7
Qu     200734 E=     -403.7828780864 steps=  647 RMS= 0.80974E-03 Markov E=    -416.5722802     t=   817339.8
Qu     200735 E=     -393.8807364097 steps=  770 RMS= 0.76435E-03 Markov E=    -416.5722802     t=   817342.4
Qu     200736 E=     -414.1492278083 steps=  455 RMS= 0.83194E-03 Markov E=    -416.5722802     t=   817343.7
Qu     200737 E=     -416.5722830417 steps=  339 RMS= 0.96600E-03 Markov E=    -416.5722802     t=   817344.6
Qu     200738 E=     -398.3874744930 steps=  651 RMS= 0.77315E-03 Markov E=    -416.5722830     t=   817346.7
Qu     200739 E=     -416.5722812879 steps=  360 RMS= 0.89331E-03 Markov E=    -416.5722830     t=   817347.6
Qu     200740 E=     -402.2018908919 steps=  791 RMS= 0.74002E-03 Markov E=    -416.5722813     t=   817350.3
Qu     200741 E=     -412.0099591355 steps=  482 RMS= 0.98350E-03 Markov E=    -416.5722813     t=   817351.8
Qu     200742 E=     -398.5466639438 steps=  865 RMS= 0.72627E-03 Markov E=    -416.5722813     t=   817354.8
Qu     200743 E=     -413.1445606950 steps=  405 RMS= 0.97674E-03 Markov E=    -416.5722813     t=   817355.9
Qu     200744 E=     -397.8960880709 steps=  644 RMS= 0.96061E-03 Markov E=    -416.5722813     t=   817358.1
Qu     200745 E=     -416.5723019423 steps=  940 RMS= 0.99422E-03 Markov E=    -416.5722813     t=   817361.5
Qu     200746 E=     -392.0698973734 steps=  497 RMS= 0.99806E-03 Markov E=    -416.5723019     t=   817362.9
Qu     200747 E=     -397.4029010286 steps=  485 RMS= 0.91313E-03 Markov E=    -416.5723019     t=   817364.4
Qu     200748 E=     -411.0859051082 steps=  594 RMS= 0.80489E-03 Markov E=    -416.5723019     t=   817366.3
Qu     200749 E=     -416.5722902545 steps=  596 RMS= 0.90635E-03 Markov E=    -416.5723019     t=   817368.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200750  did not converge
Qu     200750 E=   389025.8709737819 steps= 4109 RMS= 0.11131E-01 Markov E=    -416.5722903     t=   817386.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200751 E=     -407.1806264455 steps=  647 RMS= 0.73925E-03 Markov E=    -416.5722903     t=   817388.5
Qu     200752 E=     -388.2882607046 steps=  488 RMS= 0.76642E-03 Markov E=    -416.5722903     t=   817390.0
Qu     200753 E=     -411.0859077332 steps=  504 RMS= 0.71144E-03 Markov E=    -416.5722903     t=   817391.5
Qu     200754 E=     -399.7930733208 steps=  755 RMS= 0.91823E-03 Markov E=    -416.5722903     t=   817394.1
Qu     200755 E=     -416.5722917837 steps=  576 RMS= 0.93818E-03 Markov E=    -416.5722903     t=   817395.9
Qu     200756 E=     -416.5722857081 steps=  603 RMS= 0.73190E-03 Markov E=    -416.5722918     t=   817397.9
Qu     200757 E=     -416.5722883086 steps=  394 RMS= 0.79483E-03 Markov E=    -416.5722857     t=   817399.0
Qu     200758 E=     2084.0329878416 steps=  915 RMS= 0.77088E-03 Markov E=    -416.5722883     t=   817402.2
Qu     200759 E=     -396.8127165714 steps=  468 RMS= 0.95222E-03 Markov E=    -416.5722883     t=   817403.6
Qu     200760 E=     -395.6508934849 steps=  639 RMS= 0.90054E-03 Markov E=    -416.5722883     t=   817405.7
Qu     200761 E=     -410.8561432234 steps=  742 RMS= 0.82211E-03 Markov E=    -416.5722883     t=   817408.2
Qu     200762 E=     -399.0508349135 steps=  552 RMS= 0.82343E-03 Markov E=    -416.5722883     t=   817409.9
Qu     200763 E=     -413.1926230221 steps=  477 RMS= 0.92193E-03 Markov E=    -416.5722883     t=   817411.3
Qu     200764 E=     -416.5722934927 steps=  413 RMS= 0.95940E-03 Markov E=    -416.5722883     t=   817412.5
Qu     200765 E=     -416.5722484363 steps=  291 RMS= 0.89250E-03 Markov E=    -416.5722935     t=   817413.2
Qu     200766 E=     -404.1763882697 steps=  818 RMS= 0.72401E-03 Markov E=    -416.5722484     t=   817416.0
Qu     200767 E=     -395.4651522692 steps=  747 RMS= 0.98181E-03 Markov E=    -416.5722484     t=   817418.6
Qu     200768 E=     -380.7120741193 steps=  987 RMS= 0.85252E-03 Markov E=    -416.5722484     t=   817422.2
Qu     200769 E=     -396.0379648675 steps=  764 RMS= 0.92195E-03 Markov E=    -416.5722484     t=   817424.8
Qu     200770 E=     -416.5722802844 steps=  429 RMS= 0.86229E-03 Markov E=    -416.5722484     t=   817426.0
Qu     200771 E=     -411.4604934219 steps=  664 RMS= 0.97813E-03 Markov E=    -416.5722803     t=   817428.3
Qu     200772 E=     -394.3182327814 steps=  711 RMS= 0.91320E-03 Markov E=    -416.5722803     t=   817430.7
Qu     200773 E=     -406.3702956403 steps=  707 RMS= 0.92486E-03 Markov E=    -416.5722803     t=   817433.1
Qu     200774 E=     -410.9064612408 steps=  366 RMS= 0.87973E-03 Markov E=    -416.5722803     t=   817434.0
Qu     200775 E=     -416.5722843181 steps=  366 RMS= 0.99066E-03 Markov E=    -416.5722803     t=   817435.0
Qu     200776 E=     -413.1926172194 steps=  489 RMS= 0.90200E-03 Markov E=    -416.5722843     t=   817436.5
Qu     200777 E=     -396.0379404126 steps=  493 RMS= 0.74960E-03 Markov E=    -413.1926172     t=   817437.9
Qu     200778 E=     -393.0949466483 steps=  723 RMS= 0.55059E-03 Markov E=    -413.1926172     t=   817440.2
Qu     200779 E=     -416.5722951221 steps=  454 RMS= 0.94236E-03 Markov E=    -413.1926172     t=   817441.5
Qu     200780 E=     -396.9866434219 steps=  455 RMS= 0.85097E-03 Markov E=    -416.5722951     t=   817442.8
Qu     200781 E=     -405.5620607937 steps=  367 RMS= 0.99269E-03 Markov E=    -416.5722951     t=   817443.8
Qu     200782 E=     -411.9902630595 steps=  374 RMS= 0.95794E-03 Markov E=    -416.5722951     t=   817444.8
Qu     200783 E=     -413.1926207853 steps=  385 RMS= 0.80965E-03 Markov E=    -416.5722951     t=   817445.8
Qu     200784 E=     -416.5722872921 steps=  387 RMS= 0.66099E-03 Markov E=    -416.5722951     t=   817446.9
Qu     200785 E=     -416.5722929792 steps=  547 RMS= 0.82310E-03 Markov E=    -416.5722873     t=   817448.6
Qu     200786 E=     -402.3544184490 steps=  547 RMS= 0.93416E-03 Markov E=    -416.5722930     t=   817450.2
Qu     200787 E=     -405.3157562113 steps=  809 RMS= 0.95611E-03 Markov E=    -416.5722930     t=   817453.0
Qu     200788 E=     -401.9259803162 steps=  516 RMS= 0.95001E-03 Markov E=    -416.5722930     t=   817454.6
Qu     200789 E=     -413.1926226915 steps=  554 RMS= 0.85681E-03 Markov E=    -416.5722930     t=   817456.3
Qu     200790 E=     -407.2576736217 steps=  550 RMS= 0.95618E-03 Markov E=    -416.5722930     t=   817458.0
Qu     200791 E=     -408.0123790289 steps=  613 RMS= 0.85412E-03 Markov E=    -416.5722930     t=   817460.0
Qu     200792 E=     -394.1790530780 steps=  422 RMS= 0.93707E-03 Markov E=    -416.5722930     t=   817461.1
Qu     200793 E=     -416.5722898056 steps=  385 RMS= 0.91126E-03 Markov E=    -416.5722930     t=   817462.2
Qu     200794 E=     -397.2767952444 steps=  652 RMS= 0.92957E-03 Markov E=    -416.5722898     t=   817464.3
Qu     200795 E=     -411.5451092607 steps=  628 RMS= 0.90195E-03 Markov E=    -416.5722898     t=   817466.3
Qu     200796 E=     -402.4323580752 steps=  689 RMS= 0.82815E-03 Markov E=    -416.5722898     t=   817468.7
Qu     200797 E=     2962.7370870349 steps=  502 RMS= 0.89873E-03 Markov E=    -416.5722898     t=   817470.2
Qu     200798 E=     -416.5745797583 steps=  788 RMS= 0.92234E-03 Markov E=    -416.5722898     t=   817472.9
Qu     200799 E=     -416.5722914040 steps=  612 RMS= 0.71074E-03 Markov E=    -416.5745798     t=   817474.9
Qu     200800 E=     -412.7734632973 steps=  616 RMS= 0.91090E-03 Markov E=    -416.5722914     t=   817476.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     200801 E=     -416.5751905070 steps=  718 RMS= 0.83474E-03 Markov E=    -416.5722914     t=   817479.4
Qu     200802 E=     -413.1931879890 steps=  497 RMS= 0.91945E-03 Markov E=    -416.5751905     t=   817480.9
Qu     200803 E=     -401.3080017359 steps=  765 RMS= 0.94009E-03 Markov E=    -416.5751905     t=   817483.6
Qu     200804 E=     -416.5722798890 steps=  356 RMS= 0.85085E-03 Markov E=    -416.5751905     t=   817484.5
Qu     200805 E=     -416.5722909874 steps=  428 RMS= 0.71721E-03 Markov E=    -416.5722799     t=   817485.7
Qu     200806 E=     -395.1609482210 steps=  644 RMS= 0.99564E-03 Markov E=    -416.5722910     t=   817487.7
Qu     200807 E=     -414.1492432337 steps=  381 RMS= 0.91711E-03 Markov E=    -416.5722910     t=   817488.8
Qu     200808 E=     -411.0858605062 steps=  415 RMS= 0.76896E-03 Markov E=    -416.5722910     t=   817489.9
Qu     200809 E=     -389.7802418238 steps=  601 RMS= 0.75409E-03 Markov E=    -416.5722910     t=   817491.9
Qu     200810 E=     -409.3641313006 steps=  537 RMS= 0.84372E-03 Markov E=    -416.5722910     t=   817493.5
Qu     200811 E=     -387.9696673952 steps=  655 RMS= 0.71405E-03 Markov E=    -416.5722910     t=   817495.6
Qu     200812 E=     -395.6978448464 steps=  502 RMS= 0.75240E-03 Markov E=    -416.5722910     t=   817497.0
Qu     200813 E=     -416.5722739921 steps=  350 RMS= 0.98919E-03 Markov E=    -416.5722910     t=   817497.9
Qu     200814 E=     -396.0379426847 steps=  628 RMS= 0.79045E-03 Markov E=    -416.5722740     t=   817499.9
Qu     200815 E=     -416.5722750295 steps=  332 RMS= 0.83648E-03 Markov E=    -416.5722740     t=   817500.8
Qu     200816 E=     -404.1763886778 steps=  829 RMS= 0.65697E-03 Markov E=    -416.5722750     t=   817503.7
Qu     200817 E=     -399.1460275694 steps=  732 RMS= 0.92312E-03 Markov E=    -416.5722750     t=   817506.2
Qu     200818 E=     -403.4122186779 steps=  774 RMS= 0.76978E-03 Markov E=    -416.5722750     t=   817508.9
Qu     200819 E=     -398.0153338750 steps=  810 RMS= 0.96595E-03 Markov E=    -416.5722750     t=   817511.7
Qu     200820 E=     -396.4718897077 steps=  529 RMS= 0.94860E-03 Markov E=    -416.5722750     t=   817513.3
Qu     200821 E=     -407.3855463780 steps=  478 RMS= 0.95781E-03 Markov E=    -416.5722750     t=   817514.7
Qu     200822 E=     -416.5722729182 steps=  361 RMS= 0.99038E-03 Markov E=    -416.5722750     t=   817515.6
Qu     200823 E=     -416.5722798499 steps=  404 RMS= 0.78031E-03 Markov E=    -416.5722729     t=   817516.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200824  did not converge
Qu     200824 E=   159601.0729373294 steps= 4408 RMS= 0.74377E-02 Markov E=    -416.5722798     t=   817536.2
Qu     200825 E=     -398.5201108879 steps=  635 RMS= 0.94430E-03 Markov E=    -416.5722798     t=   817538.3
Qu     200826 E=     -416.5722915596 steps=  364 RMS= 0.83943E-03 Markov E=    -416.5722798     t=   817539.3
Qu     200827 E=     -416.5722640690 steps=  363 RMS= 0.98622E-03 Markov E=    -416.5722916     t=   817540.2
Qu     200828 E=     -416.5722861952 steps=  369 RMS= 0.83787E-03 Markov E=    -416.5722641     t=   817541.2
Qu     200829 E=     -396.1120893261 steps=  634 RMS= 0.70754E-03 Markov E=    -416.5722862     t=   817543.3
Qu     200830 E=     -412.7734682295 steps=  451 RMS= 0.94137E-03 Markov E=    -416.5722862     t=   817544.6
Qu     200831 E=     -385.8582648466 steps=  799 RMS= 0.52028E-03 Markov E=    -416.5722862     t=   817547.4
Qu     200832 E=     -409.7546227669 steps=  501 RMS= 0.95871E-03 Markov E=    -416.5722862     t=   817548.9
Qu     200833 E=     -411.0858906254 steps=  608 RMS= 0.77968E-03 Markov E=    -416.5722862     t=   817550.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200834  did not converge
Qu     200834 E=   564368.8284781451 steps= 4174 RMS= 0.72555E-02 Markov E=    -416.5722862     t=   817569.3
Qu     200835 E=     -410.9194094905 steps=  566 RMS= 0.81000E-03 Markov E=    -416.5722862     t=   817571.1
Qu     200836 E=     1576.5601738899 steps=  729 RMS= 0.68968E-03 Markov E=    -416.5722862     t=   817573.5
Qu     200837 E=     -409.0214420718 steps=  444 RMS= 0.97866E-03 Markov E=    -416.5722862     t=   817574.8
Qu     200838 E=     -416.5722897596 steps=  362 RMS= 0.78220E-03 Markov E=    -416.5722862     t=   817575.7
Qu     200839 E=     -416.5722969328 steps=  666 RMS= 0.70676E-03 Markov E=    -416.5722898     t=   817578.1
Qu     200840 E=     1186.4200408375 steps=  683 RMS= 0.75009E-03 Markov E=    -416.5722969     t=   817580.3
Qu     200841 E=     -414.7932987043 steps=  411 RMS= 0.99300E-03 Markov E=    -416.5722969     t=   817581.5
Qu     200842 E=     3266.2243493850 steps=  558 RMS= 0.84974E-03 Markov E=    -416.5722969     t=   817583.2
Qu     200843 E=     -416.5722939049 steps=  583 RMS= 0.92512E-03 Markov E=    -416.5722969     t=   817585.1
Qu     200844 E=     -391.0632667281 steps=  757 RMS= 0.98155E-03 Markov E=    -416.5722939     t=   817587.6
Qu     200845 E=     -414.1492232138 steps=  409 RMS= 0.97369E-03 Markov E=    -416.5722939     t=   817588.8
Qu     200846 E=     -416.5722908442 steps=  384 RMS= 0.93280E-03 Markov E=    -416.5722939     t=   817589.8
Qu     200847 E=     -416.5723001692 steps=  543 RMS= 0.85795E-03 Markov E=    -416.5722908     t=   817591.5
Qu     200848 E=     -414.1492471065 steps=  600 RMS= 0.99607E-03 Markov E=    -416.5723002     t=   817593.4
Qu     200849 E=     -416.5722672530 steps=  286 RMS= 0.93688E-03 Markov E=    -416.5723002     t=   817594.1
Qu     200850 E=     -416.5722910288 steps=  426 RMS= 0.92657E-03 Markov E=    -416.5722673     t=   817595.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200851 E=     -416.5728094227 steps=  508 RMS= 0.91448E-03 Markov E=    -416.5722910     t=   817596.8
Qu     200852 E=     -408.0437715827 steps=  365 RMS= 0.87992E-03 Markov E=    -416.5728094     t=   817597.8
Qu     200853 E=     -411.0856367402 steps=  421 RMS= 0.93387E-03 Markov E=    -416.5728094     t=   817598.9
Qu     200854 E=     -416.5722919038 steps=  419 RMS= 0.95940E-03 Markov E=    -416.5728094     t=   817600.1
Qu     200855 E=     -407.4416675182 steps=  720 RMS= 0.98922E-03 Markov E=    -416.5722919     t=   817602.6
Qu     200856 E=     2090.3924706406 steps=  483 RMS= 0.92163E-03 Markov E=    -416.5722919     t=   817603.9
Qu     200857 E=     -416.5722869841 steps=  375 RMS= 0.70399E-03 Markov E=    -416.5722919     t=   817604.9
Qu     200858 E=     -399.7243629024 steps=  738 RMS= 0.97126E-03 Markov E=    -416.5722870     t=   817607.4
Qu     200859 E=     -416.5722833546 steps=  524 RMS= 0.95901E-03 Markov E=    -416.5722870     t=   817609.0
Qu     200860 E=     -416.5722882263 steps=  380 RMS= 0.82434E-03 Markov E=    -416.5722834     t=   817610.1
Qu     200861 E=     -387.8161647054 steps=  617 RMS= 0.85886E-03 Markov E=    -416.5722882     t=   817612.1
Qu     200862 E=     -399.2658339647 steps=  793 RMS= 0.60944E-03 Markov E=    -416.5722882     t=   817614.8
Qu     200863 E=     -397.6536176046 steps=  659 RMS= 0.82715E-03 Markov E=    -416.5722882     t=   817616.9
Qu     200864 E=     -396.4611941045 steps=  644 RMS= 0.99118E-03 Markov E=    -416.5722882     t=   817619.1
Qu     200865 E=     -416.5722992538 steps=  633 RMS= 0.94889E-03 Markov E=    -416.5722882     t=   817621.1
Qu     200866 E=     -414.7932916621 steps=  452 RMS= 0.89118E-03 Markov E=    -416.5722993     t=   817622.4
Qu     200867 E=     -397.6161633055 steps=  531 RMS= 0.89241E-03 Markov E=    -416.5722993     t=   817624.0
Qu     200868 E=     -394.3058649203 steps=  480 RMS= 0.99222E-03 Markov E=    -416.5722993     t=   817625.4
Qu     200869 E=     -391.9230203648 steps=  438 RMS= 0.93865E-03 Markov E=    -416.5722993     t=   817626.7
Qu     200870 E=     -400.0525658103 steps=  624 RMS= 0.99393E-03 Markov E=    -416.5722993     t=   817628.7
Qu     200871 E=     -416.5722809868 steps=  383 RMS= 0.98347E-03 Markov E=    -416.5722993     t=   817629.7
Qu     200872 E=     -409.7546176878 steps=  609 RMS= 0.82544E-03 Markov E=    -416.5722810     t=   817631.7
Qu     200873 E=     -402.1991500477 steps=  806 RMS= 0.90113E-03 Markov E=    -416.5722810     t=   817634.5
Qu     200874 E=     -398.1843097424 steps=  504 RMS= 0.89189E-03 Markov E=    -416.5722810     t=   817636.0
Qu     200875 E=     -416.5722907018 steps=  361 RMS= 0.96522E-03 Markov E=    -416.5722810     t=   817637.0
Qu     200876 E=     -412.5099744894 steps=  566 RMS= 0.85319E-03 Markov E=    -416.5722907     t=   817638.8
Qu     200877 E=     -408.2901437345 steps=  874 RMS= 0.86216E-03 Markov E=    -416.5722907     t=   817641.8
Qu     200878 E=     -417.4938120473 steps=  463 RMS= 0.86813E-03 Markov E=    -416.5722907     t=   817643.1
Qu     200879 E=     -414.0453803051 steps=  288 RMS= 0.96545E-03 Markov E=    -417.4938120     t=   817643.9
Qu     200880 E=     -417.0803123652 steps=  626 RMS= 0.95798E-03 Markov E=    -417.4938120     t=   817645.9
Qu     200881 E=     -403.1324084703 steps=  652 RMS= 0.93091E-03 Markov E=    -417.4938120     t=   817648.1
Qu     200882 E=     -416.6603051547 steps=  440 RMS= 0.99598E-03 Markov E=    -417.4938120     t=   817649.4
Qu     200883 E=     -393.1770243719 steps=  495 RMS= 0.84560E-03 Markov E=    -416.6603052     t=   817650.9
Qu     200884 E=     -395.4174474677 steps=  709 RMS= 0.95740E-03 Markov E=    -416.6603052     t=   817653.3
Qu     200885 E=     -417.5412172466 steps=  736 RMS= 0.94804E-03 Markov E=    -416.6603052     t=   817655.8
Qu     200886 E=     -397.4566294997 steps=  628 RMS= 0.80594E-03 Markov E=    -417.5412172     t=   817657.8
Qu     200887 E=     -417.3298100957 steps=  336 RMS= 0.98589E-03 Markov E=    -417.5412172     t=   817658.7
Qu     200888 E=     -415.6354241575 steps=  379 RMS= 0.91721E-03 Markov E=    -417.5412172     t=   817659.7
Qu     200889 E=     -411.3867529878 steps=  557 RMS= 0.91299E-03 Markov E=    -417.5412172     t=   817661.5
Qu     200890 E=     -416.0936264255 steps=  636 RMS= 0.82005E-03 Markov E=    -417.5412172     t=   817663.6
Qu     200891 E=     -408.7652028306 steps=  383 RMS= 0.82474E-03 Markov E=    -417.5412172     t=   817664.7
Qu     200892 E=     -415.0473974206 steps=  349 RMS= 0.82895E-03 Markov E=    -417.5412172     t=   817665.6
Qu     200893 E=     2963.0433360090 steps=  666 RMS= 0.94477E-03 Markov E=    -417.5412172     t=   817667.8
Qu     200894 E=     -410.9161662352 steps=  432 RMS= 0.95698E-03 Markov E=    -417.5412172     t=   817669.0
Qu     200895 E=     -417.3298470212 steps=  458 RMS= 0.87592E-03 Markov E=    -417.5412172     t=   817670.4
Qu     200896 E=     -417.4937868099 steps=  304 RMS= 0.97782E-03 Markov E=    -417.3298470     t=   817671.1
Qu     200897 E=     -385.5978385020 steps=  773 RMS= 0.95589E-03 Markov E=    -417.4937868     t=   817673.8
Qu     200898 E=     -384.5076590302 steps=  693 RMS= 0.90650E-03 Markov E=    -417.4937868     t=   817676.2
Qu     200899 E=     -407.6263212888 steps=  461 RMS= 0.95681E-03 Markov E=    -417.4937868     t=   817677.5
Qu     200900 E=     -410.8508604553 steps=  441 RMS= 0.91798E-03 Markov E=    -417.4937868     t=   817678.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     200901 E=     -413.1728056972 steps=  598 RMS= 0.87642E-03 Markov E=    -417.4937868     t=   817680.8
Qu     200902 E=     -417.3298299179 steps=  322 RMS= 0.83213E-03 Markov E=    -417.4937868     t=   817681.6
Qu     200903 E=     -404.0713042297 steps=  473 RMS= 0.95319E-03 Markov E=    -417.3298299     t=   817683.0
Qu     200904 E=     -392.9301838748 steps=  644 RMS= 0.99643E-03 Markov E=    -417.3298299     t=   817685.2
Qu     200905 E=     -410.0851930225 steps=  548 RMS= 0.87519E-03 Markov E=    -417.3298299     t=   817686.9
Qu     200906 E=     -417.3298517327 steps=  410 RMS= 0.95442E-03 Markov E=    -417.3298299     t=   817688.1
Qu     200907 E=     -389.1540272465 steps=  570 RMS= 0.98057E-03 Markov E=    -417.3298517     t=   817689.9
Qu     200908 E=     -417.3298371968 steps=  405 RMS= 0.94801E-03 Markov E=    -417.3298517     t=   817691.0
Qu     200909 E=     -384.8081208903 steps=  581 RMS= 0.97118E-03 Markov E=    -417.3298372     t=   817692.9
Qu     200910 E=     -411.9298231305 steps=  530 RMS= 0.96989E-03 Markov E=    -417.3298372     t=   817694.5
Qu     200911 E=     -417.3298392994 steps=  335 RMS= 0.96754E-03 Markov E=    -417.3298372     t=   817695.3
Qu     200912 E=     -417.3298351807 steps=  215 RMS= 0.95957E-03 Markov E=    -417.3298393     t=   817695.8
Qu     200913 E=     -412.9306346992 steps=  403 RMS= 0.82229E-03 Markov E=    -417.3298352     t=   817697.0
Qu     200914 E=     -408.2179021314 steps=  460 RMS= 0.98445E-03 Markov E=    -417.3298352     t=   817698.3
Qu     200915 E=     -416.0695102506 steps=  443 RMS= 0.75647E-03 Markov E=    -417.3298352     t=   817699.5
Qu     200916 E=     -417.2081454199 steps=  407 RMS= 0.97501E-03 Markov E=    -417.3298352     t=   817700.7
Qu     200917 E=     -417.2081467263 steps=  289 RMS= 0.70777E-03 Markov E=    -417.2081454     t=   817701.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200918  did not converge
Qu     200918 E=   413660.8412995354 steps= 6090 RMS= 0.17377E-01 Markov E=    -417.2081467     t=   817728.7
Qu     200919 E=     -415.3598132780 steps=  420 RMS= 0.85357E-03 Markov E=    -417.2081467     t=   817729.9
Qu     200920 E=     -416.8671653028 steps=  460 RMS= 0.88495E-03 Markov E=    -417.2081467     t=   817731.2
Qu     200921 E=     -386.9273814125 steps=  521 RMS= 0.77346E-03 Markov E=    -416.8671653     t=   817732.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200922  did not converge
Qu     200922 E=   557861.9684701657 steps= 5378 RMS= 0.10814E-01 Markov E=    -416.8671653     t=   817756.5
Qu     200923 E=     -416.8671644438 steps=  431 RMS= 0.82982E-03 Markov E=    -416.8671653     t=   817757.7
Qu     200924 E=     -411.2736429617 steps=  482 RMS= 0.96066E-03 Markov E=    -416.8671644     t=   817759.2
Qu     200925 E=     -416.8671542215 steps=  344 RMS= 0.78291E-03 Markov E=    -416.8671644     t=   817760.1
Qu     200926 E=     -407.2737789899 steps=  571 RMS= 0.97701E-03 Markov E=    -416.8671542     t=   817761.9
Qu     200927 E=     -411.3918916755 steps=  418 RMS= 0.97754E-03 Markov E=    -416.8671542     t=   817763.0
Qu     200928 E=     -416.8671675531 steps=  481 RMS= 0.97232E-03 Markov E=    -416.8671542     t=   817764.5
Qu     200929 E=     -394.9414835660 steps=  593 RMS= 0.92722E-03 Markov E=    -416.8671676     t=   817766.3
Qu     200930 E=     -415.9155778105 steps=  339 RMS= 0.91828E-03 Markov E=    -416.8671676     t=   817767.2
Qu     200931 E=     -416.8671545624 steps=  389 RMS= 0.96551E-03 Markov E=    -416.8671676     t=   817768.3
Qu     200932 E=     -416.8671692085 steps=  375 RMS= 0.95861E-03 Markov E=    -416.8671546     t=   817769.3
Qu     200933 E=     -413.4755053097 steps=  576 RMS= 0.93055E-03 Markov E=    -416.8671692     t=   817771.1
Qu     200934 E=     -414.1882875720 steps=  400 RMS= 0.85942E-03 Markov E=    -416.8671692     t=   817772.2
Qu     200935 E=     -413.1053407690 steps=  302 RMS= 0.99862E-03 Markov E=    -416.8671692     t=   817772.9
Qu     200936 E=     -416.8671296475 steps=  303 RMS= 0.97616E-03 Markov E=    -416.8671692     t=   817773.7
Qu     200937 E=     -400.1702294857 steps=  365 RMS= 0.91596E-03 Markov E=    -416.8671296     t=   817774.7
Qu     200938 E=     -416.8671433498 steps=  429 RMS= 0.96499E-03 Markov E=    -416.8671296     t=   817775.9
Qu     200939 E=     -397.2122331180 steps=  529 RMS= 0.93385E-03 Markov E=    -416.8671433     t=   817777.4
Qu     200940 E=     -414.2632374438 steps=  428 RMS= 0.76234E-03 Markov E=    -416.8671433     t=   817778.7
Qu     200941 E=     -411.5965393990 steps=  355 RMS= 0.98747E-03 Markov E=    -416.8671433     t=   817779.6
Qu     200942 E=     -415.7641941707 steps=  507 RMS= 0.94368E-03 Markov E=    -416.8671433     t=   817781.2
Qu     200943 E=     3303.3264102914 steps=  604 RMS= 0.91761E-03 Markov E=    -415.7641942     t=   817783.1
Qu     200944 E=     -385.2640403673 steps=  742 RMS= 0.87703E-03 Markov E=    -415.7641942     t=   817785.5
Qu     200945 E=     -386.9443612106 steps=  764 RMS= 0.57385E-03 Markov E=    -415.7641942     t=   817788.1
Qu     200946 E=     -391.5878411353 steps=  565 RMS= 0.90498E-03 Markov E=    -415.7641942     t=   817789.9
Qu     200947 E=     -415.5246413688 steps=  395 RMS= 0.71988E-03 Markov E=    -415.7641942     t=   817791.0
Qu     200948 E=     -415.5246411455 steps=  344 RMS= 0.81565E-03 Markov E=    -415.5246414     t=   817791.8
Qu     200949 E=     -417.9886846375 steps=  428 RMS= 0.69608E-03 Markov E=    -415.5246411     t=   817793.1
Qu     200950 E=     -417.9886683092 steps=  344 RMS= 0.93737E-03 Markov E=    -417.9886846     t=   817794.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     200951 E=     -404.7477784230 steps=  347 RMS= 0.75273E-03 Markov E=    -417.9886683     t=   817794.9
Qu     200952 E=     -417.5748825465 steps=  368 RMS= 0.72714E-03 Markov E=    -417.9886683     t=   817795.8
Qu     200953 E=     -395.6993438120 steps=  723 RMS= 0.62781E-03 Markov E=    -417.9886683     t=   817798.3
Qu     200954 E=     -417.9886539153 steps=  380 RMS= 0.96390E-03 Markov E=    -417.9886683     t=   817799.3
Qu     200955 E=     -413.4115847146 steps=  332 RMS= 0.91213E-03 Markov E=    -417.9886539     t=   817800.2
Qu     200956 E=     -417.9886523034 steps=  343 RMS= 0.95985E-03 Markov E=    -417.9886539     t=   817801.1
Qu     200957 E=     -397.2648727284 steps=  689 RMS= 0.65281E-03 Markov E=    -417.9886523     t=   817803.3
Qu     200958 E=     -410.0458825673 steps=  738 RMS= 0.90900E-03 Markov E=    -417.9886523     t=   817805.9
Qu     200959 E=     -391.4411677970 steps=  932 RMS= 0.46049E-03 Markov E=    -417.9886523     t=   817809.2
Qu     200960 E=     -410.4071344620 steps=  368 RMS= 0.98823E-03 Markov E=    -417.9886523     t=   817810.2
Qu     200961 E=     -417.9886767658 steps=  326 RMS= 0.86474E-03 Markov E=    -417.9886523     t=   817811.0
Qu     200962 E=     -417.9886772949 steps=  343 RMS= 0.98619E-03 Markov E=    -417.9886768     t=   817811.9
Qu     200963 E=     -414.4267315010 steps=  364 RMS= 0.81030E-03 Markov E=    -417.9886773     t=   817812.9
Qu     200964 E=     -398.1271216974 steps=  446 RMS= 0.92791E-03 Markov E=    -417.9886773     t=   817814.1
Qu     200965 E=     -408.1611009851 steps=  383 RMS= 0.72198E-03 Markov E=    -417.9886773     t=   817815.2
Qu     200966 E=     -417.9886613746 steps=  340 RMS= 0.86898E-03 Markov E=    -417.9886773     t=   817816.0
Qu     200967 E=     -417.9886496641 steps=  339 RMS= 0.98107E-03 Markov E=    -417.9886614     t=   817816.9
Qu     200968 E=     -394.0544940867 steps=  687 RMS= 0.91202E-03 Markov E=    -417.9886497     t=   817819.2
Qu     200969 E=     -414.4267340228 steps=  493 RMS= 0.89349E-03 Markov E=    -417.9886497     t=   817820.7
Qu     200970 E=     -414.4267320604 steps=  727 RMS= 0.89252E-03 Markov E=    -417.9886497     t=   817823.2
Qu     200971 E=     -394.1274955722 steps=  764 RMS= 0.85969E-03 Markov E=    -417.9886497     t=   817825.8
Qu     200972 E=     -406.7599314341 steps=  417 RMS= 0.73900E-03 Markov E=    -417.9886497     t=   817827.0
Qu     200973 E=     -408.2533292213 steps=  628 RMS= 0.90774E-03 Markov E=    -417.9886497     t=   817829.0
Qu     200974 E=     -414.4267262653 steps=  389 RMS= 0.75748E-03 Markov E=    -417.9886497     t=   817830.1
Qu     200975 E=     -417.9886669417 steps=  324 RMS= 0.86461E-03 Markov E=    -417.9886497     t=   817830.9
Qu     200976 E=     -414.4267345315 steps=  386 RMS= 0.92757E-03 Markov E=    -417.9886669     t=   817831.9
Qu     200977 E=     -413.4116971615 steps=  724 RMS= 0.67462E-03 Markov E=    -417.9886669     t=   817834.4
Qu     200978 E=     -410.0458880813 steps=  619 RMS= 0.86387E-03 Markov E=    -417.9886669     t=   817836.5
Qu     200979 E=     2084.1993975582 steps=  695 RMS= 0.88746E-03 Markov E=    -417.9886669     t=   817838.8
Qu     200980 E=     -391.4524204320 steps=  538 RMS= 0.90759E-03 Markov E=    -417.9886669     t=   817840.4
Qu     200981 E=     -401.0984860594 steps=  462 RMS= 0.57952E-03 Markov E=    -417.9886669     t=   817841.7
Qu     200982 E=     -408.4966296238 steps=  607 RMS= 0.67327E-03 Markov E=    -417.9886669     t=   817843.7
Qu     200983 E=     -414.7499618216 steps=  607 RMS= 0.88087E-03 Markov E=    -417.9886669     t=   817845.7
Qu     200984 E=     -417.9886652044 steps=  329 RMS= 0.95234E-03 Markov E=    -417.9886669     t=   817846.5
Qu     200985 E=     -417.9886764083 steps=  457 RMS= 0.79103E-03 Markov E=    -417.9886652     t=   817847.8
Qu     200986 E=     -409.3230242768 steps=  632 RMS= 0.91801E-03 Markov E=    -417.9886764     t=   817849.9
Qu     200987 E=     -408.6905532222 steps=  378 RMS= 0.96471E-03 Markov E=    -417.9886764     t=   817850.9
Qu     200988 E=     -409.7181336169 steps=  465 RMS= 0.96547E-03 Markov E=    -417.9886764     t=   817852.3
Qu     200989 E=     -417.9886560734 steps=  373 RMS= 0.95606E-03 Markov E=    -417.9886764     t=   817853.3
Qu     200990 E=     -405.7656080032 steps=  424 RMS= 0.72228E-03 Markov E=    -417.9886561     t=   817854.5
Qu     200991 E=     -396.2461615965 steps=  570 RMS= 0.59012E-03 Markov E=    -417.9886561     t=   817856.3
Qu     200992 E=     -399.9978184964 steps=  609 RMS= 0.79483E-03 Markov E=    -417.9886561     t=   817858.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  200993  did not converge
Qu     200993 E=   555569.4954469788 steps= 8655 RMS= 0.24501E-01 Markov E=    -417.9886561     t=   817897.0
Qu     200994 E=     -402.0689901204 steps=  394 RMS= 0.97638E-03 Markov E=    -417.9886561     t=   817898.1
Qu     200995 E=     -417.9886991426 steps=  498 RMS= 0.92586E-03 Markov E=    -417.9886561     t=   817899.6
Qu     200996 E=     -413.4116124224 steps=  396 RMS= 0.81910E-03 Markov E=    -417.9886991     t=   817900.7
Qu     200997 E=     -414.4267040283 steps=  329 RMS= 0.97451E-03 Markov E=    -417.9886991     t=   817901.5
Qu     200998 E=     -415.4929950279 steps=  387 RMS= 0.93864E-03 Markov E=    -417.9886991     t=   817902.6
Qu     200999 E=     -412.8337548879 steps=  333 RMS= 0.98776E-03 Markov E=    -415.4929950     t=   817903.4
Qu     201000 E=     -405.9347852783 steps=  452 RMS= 0.87912E-03 Markov E=    -412.8337549     t=   817904.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     201001 E=     -369.6628364630 steps=  818 RMS= 0.58811E-03 Markov E=    -412.8337549     t=   817907.6
Qu     201002 E=     -406.2570481065 steps=  524 RMS= 0.91621E-03 Markov E=    -412.8337549     t=   817909.2
Qu     201003 E=     -411.1503758479 steps=  346 RMS= 0.81190E-03 Markov E=    -412.8337549     t=   817910.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201004  did not converge
Qu     201004 E=   557944.9771142483 steps= 4640 RMS= 0.28132E-01 Markov E=    -412.8337549     t=   817930.2
Qu     201005 E=     -412.9057134405 steps=  319 RMS= 0.85379E-03 Markov E=    -412.8337549     t=   817931.0
Qu     201006 E=     -403.5727157860 steps=  664 RMS= 0.77039E-03 Markov E=    -412.9057134     t=   817933.2
Qu     201007 E=     2103.3975605919 steps=  548 RMS= 0.99131E-03 Markov E=    -412.9057134     t=   817934.9
Qu     201008 E=     -403.5724459288 steps=  667 RMS= 0.87316E-03 Markov E=    -412.9057134     t=   817937.2
Qu     201009 E=     -403.6309463201 steps=  627 RMS= 0.95180E-03 Markov E=    -412.9057134     t=   817939.2
Qu     201010 E=     -412.8337259700 steps=  321 RMS= 0.97570E-03 Markov E=    -412.9057134     t=   817940.1
Qu     201011 E=     -410.6926187902 steps=  408 RMS= 0.50775E-03 Markov E=    -412.8337260     t=   817941.2
Qu     201012 E=     3295.0531943245 steps=  592 RMS= 0.97448E-03 Markov E=    -412.8337260     t=   817943.1
Qu     201013 E=     -410.7102963317 steps=  527 RMS= 0.93165E-03 Markov E=    -412.8337260     t=   817944.7
Qu     201014 E=     -396.5264231759 steps=  833 RMS= 0.61605E-03 Markov E=    -412.8337260     t=   817947.6
Qu     201015 E=     -405.6683005351 steps=  555 RMS= 0.96530E-03 Markov E=    -412.8337260     t=   817949.4
Qu     201016 E=     -412.8337155337 steps=  292 RMS= 0.85094E-03 Markov E=    -412.8337260     t=   817950.1
Qu     201017 E=     -406.5573594866 steps=  537 RMS= 0.95475E-03 Markov E=    -412.8337155     t=   817951.8
Qu     201018 E=     -401.2977147834 steps=  690 RMS= 0.90139E-03 Markov E=    -412.8337155     t=   817954.1
Qu     201019 E=     -397.4738913371 steps=  596 RMS= 0.90969E-03 Markov E=    -412.8337155     t=   817956.0
Qu     201020 E=     2925.8177709905 steps=  625 RMS= 0.75185E-03 Markov E=    -412.8337155     t=   817958.0
WARNING - Quench  201021  did not converge
Qu     201021 E=  1029901.0561790290 steps=10000 RMS=  2.1522     Markov E=    -412.8337155     t=   818002.4
Qu     201022 E=     -413.7133959529 steps=  559 RMS= 0.94786E-03 Markov E=    -412.8337155     t=   818004.2
Qu     201023 E=     -413.7133750328 steps=  345 RMS= 0.94287E-03 Markov E=    -413.7133960     t=   818005.1
Qu     201024 E=     -409.0176863391 steps=  479 RMS= 0.87375E-03 Markov E=    -413.7133750     t=   818006.5
Qu     201025 E=     -406.2858368428 steps=  536 RMS= 0.99365E-03 Markov E=    -413.7133750     t=   818008.2
Qu     201026 E=     3307.5339477613 steps=  501 RMS= 0.78583E-03 Markov E=    -413.7133750     t=   818009.7
Qu     201027 E=     -396.9472890243 steps=  941 RMS= 0.99567E-03 Markov E=    -413.7133750     t=   818013.1
Qu     201028 E=     -417.5748747508 steps=  320 RMS= 0.99344E-03 Markov E=    -413.7133750     t=   818013.9
Qu     201029 E=     -382.0899886609 steps=  657 RMS= 0.89509E-03 Markov E=    -417.5748748     t=   818016.0
Qu     201030 E=     -417.5748797843 steps=  381 RMS= 0.94860E-03 Markov E=    -417.5748748     t=   818017.1
Qu     201031 E=     -408.4257185789 steps=  521 RMS= 0.98394E-03 Markov E=    -417.5748798     t=   818018.6
Qu     201032 E=     -405.5985322566 steps=  675 RMS= 0.97397E-03 Markov E=    -417.5748798     t=   818020.9
Qu     201033 E=     -394.7358057874 steps=  613 RMS= 0.69813E-03 Markov E=    -417.5748798     t=   818022.9
Qu     201034 E=     -392.0417126331 steps=  555 RMS= 0.97368E-03 Markov E=    -417.5748798     t=   818024.7
Qu     201035 E=     -414.4267352137 steps=  374 RMS= 0.50721E-03 Markov E=    -417.5748798     t=   818025.7
Qu     201036 E=     -414.1692199751 steps=  476 RMS= 0.74067E-03 Markov E=    -417.5748798     t=   818027.1
Qu     201037 E=     -417.5748743189 steps=  285 RMS= 0.92188E-03 Markov E=    -417.5748798     t=   818027.8
Qu     201038 E=     -409.9430135839 steps=  556 RMS= 0.96312E-03 Markov E=    -417.5748743     t=   818029.5
Qu     201039 E=     -413.3662038793 steps=  399 RMS= 0.96018E-03 Markov E=    -417.5748743     t=   818030.6
Qu     201040 E=     -409.9430080213 steps=  565 RMS= 0.98026E-03 Markov E=    -417.5748743     t=   818032.4
Qu     201041 E=     -390.5650851997 steps=  763 RMS= 0.94855E-03 Markov E=    -417.5748743     t=   818034.9
Qu     201042 E=     -417.5748850519 steps=  357 RMS= 0.79438E-03 Markov E=    -417.5748743     t=   818035.8
Qu     201043 E=     -407.4042369410 steps=  551 RMS= 0.99772E-03 Markov E=    -417.5748851     t=   818037.5
Qu     201044 E=     -392.4420423467 steps=  557 RMS= 0.93257E-03 Markov E=    -417.5748851     t=   818039.3
Qu     201045 E=     -413.3979289627 steps=  388 RMS= 0.90738E-03 Markov E=    -417.5748851     t=   818040.3
Qu     201046 E=     -417.5748735754 steps=  371 RMS= 0.75067E-03 Markov E=    -417.5748851     t=   818041.3
Qu     201047 E=     -400.6506771299 steps=  578 RMS= 0.98091E-03 Markov E=    -417.5748736     t=   818043.2
Qu     201048 E=     -405.9532250413 steps=  510 RMS= 0.81033E-03 Markov E=    -417.5748736     t=   818044.7
Qu     201049 E=     -391.0005945292 steps=  619 RMS= 0.69677E-03 Markov E=    -417.5748736     t=   818046.7
Qu     201050 E=     -393.9420163663 steps=  651 RMS= 0.68786E-03 Markov E=    -417.5748736     t=   818048.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     201051 E=     -415.4930505212 steps=  352 RMS= 0.99842E-03 Markov E=    -417.5748736     t=   818049.7
Qu     201052 E=     -417.5748702838 steps=  324 RMS= 0.91488E-03 Markov E=    -417.5748736     t=   818050.5
Qu     201053 E=     -414.4267242127 steps=  335 RMS= 0.85961E-03 Markov E=    -417.5748703     t=   818051.4
Qu     201054 E=     -417.5748823815 steps=  371 RMS= 0.81592E-03 Markov E=    -417.5748703     t=   818052.4
Qu     201055 E=     -417.9886834093 steps=  723 RMS= 0.93953E-03 Markov E=    -417.5748824     t=   818054.9
Qu     201056 E=     -395.0932343453 steps=  546 RMS= 0.98333E-03 Markov E=    -417.9886834     t=   818056.6
Qu     201057 E=     -397.0924651141 steps=  766 RMS= 0.83048E-03 Markov E=    -417.9886834     t=   818059.2
Qu     201058 E=     -417.9886728306 steps=  390 RMS= 0.90831E-03 Markov E=    -417.9886834     t=   818060.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201059  did not converge
Qu     201059 E=   563063.3326021991 steps= 6426 RMS= 0.53405E-02 Markov E=    -417.9886728     t=   818089.0
Qu     201060 E=     -408.2533096488 steps=  394 RMS= 0.98940E-03 Markov E=    -417.9886728     t=   818090.0
Qu     201061 E=     -409.4357550921 steps=  422 RMS= 0.84721E-03 Markov E=    -417.9886728     t=   818091.2
Qu     201062 E=     -417.9886631600 steps=  330 RMS= 0.92967E-03 Markov E=    -417.9886728     t=   818092.1
Qu     201063 E=     -413.6042464316 steps=  730 RMS= 0.57903E-03 Markov E=    -417.9886632     t=   818094.6
Qu     201064 E=     -414.4267324712 steps=  379 RMS= 0.78449E-03 Markov E=    -417.9886632     t=   818095.6
Qu     201065 E=     -405.0084626103 steps=  422 RMS= 0.98261E-03 Markov E=    -414.4267325     t=   818096.8
Qu     201066 E=     -405.2171297999 steps=  494 RMS= 0.98723E-03 Markov E=    -414.4267325     t=   818098.2
Qu     201067 E=     -414.4267022128 steps=  353 RMS= 0.90304E-03 Markov E=    -414.4267325     t=   818099.2
Qu     201068 E=     -411.2910259682 steps=  853 RMS= 0.87927E-03 Markov E=    -414.4267022     t=   818102.2
Qu     201069 E=     -391.5609161380 steps=  515 RMS= 0.97484E-03 Markov E=    -414.4267022     t=   818103.7
Qu     201070 E=     -400.6145875018 steps=  424 RMS= 0.99367E-03 Markov E=    -414.4267022     t=   818104.9
Qu     201071 E=     -397.5449598108 steps=  783 RMS= 0.88535E-03 Markov E=    -414.4267022     t=   818107.6
Qu     201072 E=     -407.3014594177 steps=  684 RMS= 0.97779E-03 Markov E=    -414.4267022     t=   818109.9
Qu     201073 E=     -417.9886954066 steps=  486 RMS= 0.99524E-03 Markov E=    -414.4267022     t=   818111.3
Qu     201074 E=     -416.5294686053 steps=  334 RMS= 0.97179E-03 Markov E=    -417.9886954     t=   818112.2
Qu     201075 E=     -415.6264663375 steps=  517 RMS= 0.79590E-03 Markov E=    -417.9886954     t=   818113.7
Qu     201076 E=     2073.4130340821 steps=  504 RMS= 0.91786E-03 Markov E=    -417.9886954     t=   818115.3
Qu     201077 E=     -414.4287284788 steps=  539 RMS= 0.95275E-03 Markov E=    -417.9886954     t=   818116.9
Qu     201078 E=     -412.3049669433 steps=  510 RMS= 0.99956E-03 Markov E=    -417.9886954     t=   818118.4
Qu     201079 E=     2078.2619461894 steps=  646 RMS= 0.87793E-03 Markov E=    -417.9886954     t=   818120.6
Qu     201080 E=     -414.3766309969 steps=  609 RMS= 0.82390E-03 Markov E=    -417.9886954     t=   818122.5
Qu     201081 E=     -408.1135728701 steps=  519 RMS= 0.82912E-03 Markov E=    -414.3766310     t=   818124.1
Qu     201082 E=     -414.4267133136 steps=  371 RMS= 0.82025E-03 Markov E=    -414.3766310     t=   818125.1
Qu     201083 E=     -417.8992663127 steps=  497 RMS= 0.96409E-03 Markov E=    -414.4267133     t=   818126.6
Qu     201084 E=     -417.9886689216 steps=  390 RMS= 0.99687E-03 Markov E=    -417.8992663     t=   818127.6
Qu     201085 E=     -388.7824234405 steps=  619 RMS= 0.69303E-03 Markov E=    -417.9886689     t=   818129.6
Qu     201086 E=     -417.9886966716 steps=  465 RMS= 0.81422E-03 Markov E=    -417.9886689     t=   818130.9
Qu     201087 E=     -415.5863665885 steps=  343 RMS= 0.87957E-03 Markov E=    -417.9886967     t=   818131.8
Qu     201088 E=     2098.8534259894 steps=  738 RMS= 0.81738E-03 Markov E=    -417.9886967     t=   818134.3
Qu     201089 E=     -385.9445069540 steps=  621 RMS= 0.94316E-03 Markov E=    -417.9886967     t=   818136.4
Qu     201090 E=     -408.2533227498 steps=  374 RMS= 0.96031E-03 Markov E=    -417.9886967     t=   818137.3
Qu     201091 E=     -409.4095689734 steps=  708 RMS= 0.71110E-03 Markov E=    -417.9886967     t=   818139.7
WARNING - Quench  201092  did not converge
Qu     201092 E=   971345.8414535456 steps=10000 RMS= 0.15661     Markov E=    -417.9886967     t=   818184.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201093  did not converge
Qu     201093 E=   563056.9871757907 steps= 4633 RMS= 0.13083E-01 Markov E=    -417.9886967     t=   818205.1
Qu     201094 E=     -387.5947759950 steps=  491 RMS= 0.95240E-03 Markov E=    -417.9886967     t=   818206.6
Qu     201095 E=     -413.1541968415 steps=  700 RMS= 0.99137E-03 Markov E=    -417.9886967     t=   818209.0
Qu     201096 E=     -414.4267311496 steps=  358 RMS= 0.96455E-03 Markov E=    -417.9886967     t=   818209.9
Qu     201097 E=     -417.9886427252 steps=  307 RMS= 0.97183E-03 Markov E=    -417.9886967     t=   818210.7
Qu     201098 E=     -410.0043472251 steps=  816 RMS= 0.85950E-03 Markov E=    -417.9886427     t=   818213.5
Qu     201099 E=     -413.4116009822 steps=  565 RMS= 0.89350E-03 Markov E=    -417.9886427     t=   818215.4
Qu     201100 E=     -382.2461972914 steps=  769 RMS= 0.93258E-03 Markov E=    -417.9886427     t=   818217.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     201101 E=     -399.7845284020 steps=  468 RMS= 0.99178E-03 Markov E=    -417.9886427     t=   818219.2
Qu     201102 E=     -413.4115925788 steps=  461 RMS= 0.96680E-03 Markov E=    -417.9886427     t=   818220.6
Qu     201103 E=     -417.5748817226 steps=  438 RMS= 0.95727E-03 Markov E=    -417.9886427     t=   818221.9
Qu     201104 E=     -417.5748593756 steps=  368 RMS= 0.81153E-03 Markov E=    -417.5748817     t=   818222.8
Qu     201105 E=     -409.9429657815 steps=  374 RMS= 0.95555E-03 Markov E=    -417.5748594     t=   818223.8
Qu     201106 E=     -417.5748653470 steps=  365 RMS= 0.91369E-03 Markov E=    -417.5748594     t=   818224.8
Qu     201107 E=     -417.5748802770 steps=  330 RMS= 0.81026E-03 Markov E=    -417.5748653     t=   818225.7
Qu     201108 E=     -414.4266956537 steps=  330 RMS= 0.86884E-03 Markov E=    -417.5748803     t=   818226.5
Qu     201109 E=     2078.2619504934 steps=  693 RMS= 0.96557E-03 Markov E=    -417.5748803     t=   818228.8
Qu     201110 E=     -409.9430117726 steps=  469 RMS= 0.95824E-03 Markov E=    -417.5748803     t=   818230.2
Qu     201111 E=     -409.9430181072 steps=  653 RMS= 0.98965E-03 Markov E=    -417.5748803     t=   818232.4
Qu     201112 E=     -417.5748880986 steps=  262 RMS= 0.96222E-03 Markov E=    -417.5748803     t=   818233.0
Qu     201113 E=     -417.5748880869 steps=  323 RMS= 0.75156E-03 Markov E=    -417.5748881     t=   818233.8
Qu     201114 E=     -414.1769010030 steps=  459 RMS= 0.90533E-03 Markov E=    -417.5748881     t=   818235.1
Qu     201115 E=     -409.9429862244 steps=  513 RMS= 0.91772E-03 Markov E=    -417.5748881     t=   818236.7
Qu     201116 E=     -409.9429642870 steps=  336 RMS= 0.98972E-03 Markov E=    -417.5748881     t=   818237.6
Qu     201117 E=     -402.0277056605 steps=  956 RMS= 0.88861E-03 Markov E=    -417.5748881     t=   818240.9
Qu     201118 E=     -408.2304145371 steps=  414 RMS= 0.70394E-03 Markov E=    -417.5748881     t=   818242.0
Qu     201119 E=     -417.5748876163 steps=  401 RMS= 0.92927E-03 Markov E=    -417.5748881     t=   818243.1
Qu     201120 E=     -417.5748797542 steps=  411 RMS= 0.94329E-03 Markov E=    -417.5748876     t=   818244.2
Qu     201121 E=     -409.9546238950 steps=  736 RMS= 0.41443E-03 Markov E=    -417.5748798     t=   818246.8
Qu     201122 E=     -415.7641741066 steps=  334 RMS= 0.86484E-03 Markov E=    -417.5748798     t=   818247.6
Qu     201123 E=     -396.6312882367 steps=  624 RMS= 0.86618E-03 Markov E=    -415.7641741     t=   818249.6
Qu     201124 E=     3286.1854217964 steps=  894 RMS= 0.90855E-03 Markov E=    -415.7641741     t=   818252.9
Qu     201125 E=     -414.1692212436 steps=  497 RMS= 0.99582E-03 Markov E=    -415.7641741     t=   818254.4
Qu     201126 E=     -414.0068204527 steps=  472 RMS= 0.96951E-03 Markov E=    -415.7641741     t=   818255.8
Qu     201127 E=     -414.1691654955 steps=  358 RMS= 0.88217E-03 Markov E=    -415.7641741     t=   818256.7
Qu     201128 E=     -407.6206073924 steps=  372 RMS= 0.91201E-03 Markov E=    -415.7641741     t=   818257.7
Qu     201129 E=     -393.0899542704 steps=  494 RMS= 0.90765E-03 Markov E=    -415.7641741     t=   818259.2
Qu     201130 E=     -400.4592034302 steps=  683 RMS= 0.67649E-03 Markov E=    -415.7641741     t=   818261.5
Qu     201131 E=     -395.3187345092 steps=  536 RMS= 0.80697E-03 Markov E=    -415.7641741     t=   818263.1
Qu     201132 E=     -415.7641954360 steps=  423 RMS= 0.85388E-03 Markov E=    -415.7641741     t=   818264.3
Qu     201133 E=     -410.8152698334 steps=  729 RMS= 0.74165E-03 Markov E=    -415.7641954     t=   818266.8
Qu     201134 E=     -411.0693917481 steps=  692 RMS= 0.99846E-03 Markov E=    -415.7641954     t=   818269.2
Qu     201135 E=     -415.7641993376 steps=  433 RMS= 0.84967E-03 Markov E=    -415.7641954     t=   818270.4
Qu     201136 E=     -391.0798745026 steps=  445 RMS= 0.94341E-03 Markov E=    -415.7641993     t=   818271.6
Qu     201137 E=     -416.8923770492 steps=  347 RMS= 0.83968E-03 Markov E=    -415.7641993     t=   818272.5
Qu     201138 E=     -416.8923709142 steps=  419 RMS= 0.98778E-03 Markov E=    -416.8923770     t=   818273.7
Qu     201139 E=     -414.8694095133 steps=  738 RMS= 0.97086E-03 Markov E=    -416.8923709     t=   818276.2
Qu     201140 E=     -409.6455523302 steps=  436 RMS= 0.89900E-03 Markov E=    -416.8923709     t=   818277.5
Qu     201141 E=     -414.0066622253 steps=  679 RMS= 0.90330E-03 Markov E=    -416.8923709     t=   818279.8
Qu     201142 E=     -395.9202266869 steps=  755 RMS= 0.72250E-03 Markov E=    -416.8923709     t=   818282.3
Qu     201143 E=     -416.8923688244 steps=  387 RMS= 0.68862E-03 Markov E=    -416.8923709     t=   818283.4
Qu     201144 E=     -412.8451114406 steps=  507 RMS= 0.77414E-03 Markov E=    -416.8923688     t=   818284.9
Qu     201145 E=     -416.8923544311 steps=  399 RMS= 0.95351E-03 Markov E=    -416.8923688     t=   818286.0
Qu     201146 E=     -416.8923763095 steps=  395 RMS= 0.62469E-03 Markov E=    -416.8923544     t=   818287.1
Qu     201147 E=     -409.6455744077 steps=  558 RMS= 0.94411E-03 Markov E=    -416.8923763     t=   818288.9
Qu     201148 E=     2083.4523292674 steps=  846 RMS= 0.53994E-03 Markov E=    -416.8923763     t=   818291.8
Qu     201149 E=     -416.8923649620 steps=  352 RMS= 0.87784E-03 Markov E=    -416.8923763     t=   818292.7
Qu     201150 E=     -414.0068256608 steps=  670 RMS= 0.86576E-03 Markov E=    -416.8923650     t=   818295.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     201151 E=     -414.0068261062 steps=  313 RMS= 0.85695E-03 Markov E=    -414.0068257     t=   818295.8
Qu     201152 E=     -412.9458622590 steps=  814 RMS= 0.93306E-03 Markov E=    -414.0068261     t=   818298.6
Qu     201153 E=     -412.2209962849 steps=  399 RMS= 0.83149E-03 Markov E=    -412.9458623     t=   818299.7
Qu     201154 E=     -407.7353442451 steps=  388 RMS= 0.99911E-03 Markov E=    -412.2209963     t=   818300.8
Qu     201155 E=     -398.7573026690 steps=  383 RMS= 0.85887E-03 Markov E=    -412.2209963     t=   818301.8
Qu     201156 E=     -412.1895428506 steps=  467 RMS= 0.94325E-03 Markov E=    -412.2209963     t=   818303.2
Qu     201157 E=     -412.1895133886 steps=  353 RMS= 0.95816E-03 Markov E=    -412.1895429     t=   818304.1
Qu     201158 E=     -396.0914948771 steps=  406 RMS= 0.98345E-03 Markov E=    -412.1895134     t=   818305.2
Qu     201159 E=     -408.6402786956 steps=  425 RMS= 0.95430E-03 Markov E=    -412.1895134     t=   818306.4
Qu     201160 E=     -408.7928276202 steps=  417 RMS= 0.85203E-03 Markov E=    -412.1895134     t=   818307.6
Qu     201161 E=     -412.1895495590 steps=  452 RMS= 0.84362E-03 Markov E=    -412.1895134     t=   818308.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201162  did not converge
Qu     201162 E=  1030990.3405203340 steps= 6101 RMS= 0.27966E-01 Markov E=    -412.1895496     t=   818336.4
Qu     201163 E=     -412.1895438627 steps=  423 RMS= 0.97272E-03 Markov E=    -412.1895496     t=   818337.6
Qu     201164 E=     -410.6435948139 steps=  406 RMS= 0.89923E-03 Markov E=    -412.1895439     t=   818338.7
Qu     201165 E=     -411.5402294832 steps=  751 RMS= 0.91032E-03 Markov E=    -412.1895439     t=   818341.3
Qu     201166 E=     -391.8433284415 steps=  457 RMS= 0.96796E-03 Markov E=    -411.5402295     t=   818342.6
Qu     201167 E=     -412.9458541979 steps=  338 RMS= 0.87399E-03 Markov E=    -411.5402295     t=   818343.5
Qu     201168 E=     -411.4853257799 steps=  549 RMS= 0.90143E-03 Markov E=    -412.9458542     t=   818345.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201169  did not converge
Qu     201169 E=   972338.0623664119 steps= 9192 RMS= 0.10627E-01 Markov E=    -412.9458542     t=   818386.8
Qu     201170 E=     -401.2544178503 steps=  563 RMS= 0.84409E-03 Markov E=    -412.9458542     t=   818388.5
Qu     201171 E=     -412.9217431563 steps=  321 RMS= 0.92648E-03 Markov E=    -412.9458542     t=   818389.3
Qu     201172 E=     -391.0418198882 steps=  727 RMS= 0.93020E-03 Markov E=    -412.9217432     t=   818391.5
Qu     201173 E=     -406.7158104394 steps=  632 RMS= 0.78954E-03 Markov E=    -412.9217432     t=   818393.6
Qu     201174 E=     -411.9362764008 steps=  344 RMS= 0.88593E-03 Markov E=    -412.9217432     t=   818394.5
Qu     201175 E=     -414.2244200249 steps=  378 RMS= 0.94682E-03 Markov E=    -412.9217432     t=   818395.5
Qu     201176 E=     -414.2244022216 steps=  453 RMS= 0.89681E-03 Markov E=    -414.2244200     t=   818396.8
Qu     201177 E=     -395.8449328142 steps=  836 RMS= 0.46358E-03 Markov E=    -414.2244022     t=   818399.7
Qu     201178 E=     -410.3019717338 steps=  594 RMS= 0.96146E-03 Markov E=    -414.2244022     t=   818401.7
Qu     201179 E=     -414.2201481401 steps=  582 RMS= 0.96838E-03 Markov E=    -414.2244022     t=   818403.5
Qu     201180 E=     -412.9458801376 steps=  636 RMS= 0.93538E-03 Markov E=    -414.2201481     t=   818405.6
Qu     201181 E=     -411.5274448344 steps=  380 RMS= 0.86533E-03 Markov E=    -414.2201481     t=   818406.7
Qu     201182 E=     -408.6712841989 steps=  371 RMS= 0.99208E-03 Markov E=    -411.5274448     t=   818407.6
Qu     201183 E=     -411.5274587240 steps=  329 RMS= 0.99973E-03 Markov E=    -411.5274448     t=   818408.5
Qu     201184 E=     -412.9217447976 steps=  373 RMS= 0.94878E-03 Markov E=    -411.5274587     t=   818409.5
Qu     201185 E=     -409.5455563086 steps=  756 RMS= 0.96245E-03 Markov E=    -412.9217448     t=   818412.2
Qu     201186 E=     -412.8513214478 steps=  706 RMS= 0.84352E-03 Markov E=    -412.9217448     t=   818414.5
Qu     201187 E=     -397.1855521254 steps=  430 RMS= 0.89803E-03 Markov E=    -412.8513214     t=   818415.7
Qu     201188 E=     -412.9458739014 steps=  596 RMS= 0.81220E-03 Markov E=    -412.8513214     t=   818417.6
Qu     201189 E=   147665.1749188098 steps= 3724 RMS= 0.84961E-03 Markov E=    -412.9458739     t=   818433.5
Qu     201190 E=     -412.9458556946 steps=  393 RMS= 0.95425E-03 Markov E=    -412.9458739     t=   818434.6
Qu     201191 E=     -412.9458556494 steps=  501 RMS= 0.94368E-03 Markov E=    -412.9458557     t=   818436.1
Qu     201192 E=     -409.4312050472 steps=  612 RMS= 0.90932E-03 Markov E=    -412.9458556     t=   818438.1
Qu     201193 E=     -405.7582762977 steps=  346 RMS= 0.93946E-03 Markov E=    -409.4312050     t=   818439.0
Qu     201194 E=     -409.8439503751 steps=  338 RMS= 0.91630E-03 Markov E=    -409.4312050     t=   818439.9
Qu     201195 E=     -398.9423710908 steps=  544 RMS= 0.80388E-03 Markov E=    -409.8439504     t=   818441.6
Qu     201196 E=     -409.4312043071 steps=  378 RMS= 0.96263E-03 Markov E=    -409.8439504     t=   818442.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201197  did not converge
Qu     201197 E=   557934.3591771391 steps= 7222 RMS= 0.41869E-01 Markov E=    -409.4312043     t=   818474.3
Qu     201198 E=     -409.4311999355 steps=  388 RMS= 0.98940E-03 Markov E=    -409.4312043     t=   818475.3
Qu     201199 E=     -409.5911268165 steps=  506 RMS= 0.89882E-03 Markov E=    -409.4311999     t=   818476.8
Qu     201200 E=     -405.9258012355 steps=  399 RMS= 0.86911E-03 Markov E=    -409.5911268     t=   818477.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     201201 E=     -409.9160937552 steps=  470 RMS= 0.94894E-03 Markov E=    -409.5911268     t=   818479.4
Qu     201202 E=     -398.8177711890 steps=  878 RMS= 0.93650E-03 Markov E=    -409.9160938     t=   818482.5
Qu     201203 E=     -409.9161119181 steps=  504 RMS= 0.84607E-03 Markov E=    -409.9160938     t=   818484.1
Qu     201204 E=     -405.5936925013 steps=  789 RMS= 0.91083E-03 Markov E=    -409.9161119     t=   818486.7
Qu     201205 E=     -395.6915748193 steps=  468 RMS= 0.97005E-03 Markov E=    -409.9161119     t=   818488.1
Qu     201206 E=     -408.5912040074 steps=  716 RMS= 0.76091E-03 Markov E=    -409.9161119     t=   818490.6
Qu     201207 E=     -411.6263211821 steps=  429 RMS= 0.92015E-03 Markov E=    -408.5912040     t=   818491.8
Qu     201208 E=     -411.6263536456 steps=  445 RMS= 0.75332E-03 Markov E=    -411.6263212     t=   818493.1
Qu     201209 E=     -410.4612894170 steps=  523 RMS= 0.81631E-03 Markov E=    -411.6263536     t=   818494.7
Qu     201210 E=     -402.3165810488 steps=  499 RMS= 0.91309E-03 Markov E=    -411.6263536     t=   818496.2
Qu     201211 E=     -406.9581057762 steps=  494 RMS= 0.92709E-03 Markov E=    -411.6263536     t=   818497.7
Qu     201212 E=     -411.6263382010 steps=  284 RMS= 0.96716E-03 Markov E=    -411.6263536     t=   818498.4
Qu     201213 E=     -411.6263457593 steps=  631 RMS= 0.89016E-03 Markov E=    -411.6263382     t=   818500.5
Qu     201214 E=     -406.4436242551 steps=  463 RMS= 0.82423E-03 Markov E=    -411.6263458     t=   818501.9
Qu     201215 E=     -394.6061510461 steps=  365 RMS= 0.94409E-03 Markov E=    -411.6263458     t=   818502.9
Qu     201216 E=     -411.6263421371 steps=  375 RMS= 0.84616E-03 Markov E=    -411.6263458     t=   818503.9
Qu     201217 E=     -402.3962772013 steps=  444 RMS= 0.88326E-03 Markov E=    -411.6263421     t=   818505.1
Qu     201218 E=     -410.5923102862 steps=  476 RMS= 0.87964E-03 Markov E=    -411.6263421     t=   818506.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201219  did not converge
Qu     201219 E=   563060.2115784934 steps= 4244 RMS= 0.18295E-01 Markov E=    -410.5923103     t=   818525.5
Qu     201220 E=     -407.3967644501 steps=  433 RMS= 0.98013E-03 Markov E=    -410.5923103     t=   818526.8
Qu     201221 E=     -407.4130883675 steps=  516 RMS= 0.94264E-03 Markov E=    -407.3967645     t=   818528.3
Qu     201222 E=     -407.1725155192 steps=  712 RMS= 0.94276E-03 Markov E=    -407.4130884     t=   818530.8
Qu     201223 E=     -410.4849758075 steps=  418 RMS= 0.95715E-03 Markov E=    -407.1725155     t=   818532.0
Qu     201224 E=     -410.4849571582 steps=  403 RMS= 0.70261E-03 Markov E=    -410.4849758     t=   818533.1
Qu     201225 E=     -398.7833967987 steps=  511 RMS= 0.97259E-03 Markov E=    -410.4849572     t=   818534.6
Qu     201226 E=     -398.1979156253 steps=  694 RMS= 0.60158E-03 Markov E=    -410.4849572     t=   818536.9
Qu     201227 E=     -410.4849690966 steps=  432 RMS= 0.98598E-03 Markov E=    -410.4849572     t=   818538.1
Qu     201228 E=     -410.4848464120 steps=  347 RMS= 0.94742E-03 Markov E=    -410.4849691     t=   818539.0
Qu     201229 E=     -401.7171819613 steps=  729 RMS= 0.84688E-03 Markov E=    -410.4848464     t=   818541.5
Qu     201230 E=     -409.9195058634 steps=  501 RMS= 0.99464E-03 Markov E=    -410.4848464     t=   818543.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201231  did not converge
Qu     201231 E=     -407.5141508623 steps=  993 RMS= 0.27249E-01 Markov E=    -409.9195059     t=   818546.8
Qu     201232 E=     -393.3982511039 steps=  533 RMS= 0.79351E-03 Markov E=    -409.9195059     t=   818548.4
Qu     201233 E=     -399.6222683748 steps=  596 RMS= 0.92559E-03 Markov E=    -409.9195059     t=   818550.3
Qu     201234 E=     -409.9195938740 steps=  763 RMS= 0.97094E-03 Markov E=    -409.9195059     t=   818553.0
Qu     201235 E=     -406.3434400654 steps=  470 RMS= 0.93535E-03 Markov E=    -409.9195939     t=   818554.3
Qu     201236 E=     -409.9195473475 steps=  640 RMS= 0.93908E-03 Markov E=    -409.9195939     t=   818556.4
Qu     201237 E=     -409.9284162955 steps=  750 RMS= 0.71553E-03 Markov E=    -409.9195473     t=   818559.0
Qu     201238 E=     -401.5357509385 steps=  874 RMS= 0.96955E-03 Markov E=    -409.9284163     t=   818562.0
Qu     201239 E=     -409.9198206567 steps=  554 RMS= 0.85403E-03 Markov E=    -409.9284163     t=   818563.8
Qu     201240 E=     -409.9195759079 steps=  535 RMS= 0.77239E-03 Markov E=    -409.9198207     t=   818565.4
Qu     201241 E=     -409.9195590474 steps=  417 RMS= 0.96930E-03 Markov E=    -409.9195759     t=   818566.6
Qu     201242 E=     -399.6222287188 steps=  459 RMS= 0.83117E-03 Markov E=    -409.9195590     t=   818567.9
Qu     201243 E=     -409.9195733152 steps=  447 RMS= 0.99154E-03 Markov E=    -409.9195590     t=   818569.2
Qu     201244 E=     -409.9195428696 steps=  664 RMS= 0.78115E-03 Markov E=    -409.9195733     t=   818571.4
Qu     201245 E=     -406.0220727551 steps=  415 RMS= 0.74227E-03 Markov E=    -409.9195429     t=   818572.6
Qu     201246 E=     -409.9195582336 steps=  469 RMS= 0.89880E-03 Markov E=    -409.9195429     t=   818574.0
Qu     201247 E=     -409.9274698075 steps=  622 RMS= 0.73726E-03 Markov E=    -409.9195582     t=   818576.0
Qu     201248 E=     -409.9195637756 steps=  525 RMS= 0.90911E-03 Markov E=    -409.9274698     t=   818577.6
Qu     201249 E=     -409.9195580899 steps=  447 RMS= 0.88496E-03 Markov E=    -409.9195638     t=   818578.8
Qu     201250 E=     -409.9195605138 steps=  493 RMS= 0.91118E-03 Markov E=    -409.9195581     t=   818580.3
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     201251 E=     -409.9195668156 steps=  485 RMS= 0.95782E-03 Markov E=    -409.9195605     t=   818581.7
Qu     201252 E=     -409.9195609778 steps=  413 RMS= 0.99476E-03 Markov E=    -409.9195668     t=   818582.9
Qu     201253 E=     2085.2853858845 steps= 1017 RMS= 0.73177E-03 Markov E=    -409.9195610     t=   818586.6
Qu     201254 E=     -409.9194901603 steps=  484 RMS= 0.96841E-03 Markov E=    -409.9195610     t=   818588.0
Qu     201255 E=     -409.9195271977 steps=  398 RMS= 0.93101E-03 Markov E=    -409.9194902     t=   818589.1
Qu     201256 E=     -409.9195292483 steps=  396 RMS= 0.91254E-03 Markov E=    -409.9195272     t=   818590.2
Qu     201257 E=     -409.9195614216 steps=  449 RMS= 0.94207E-03 Markov E=    -409.9195292     t=   818591.5
Qu     201258 E=     -409.9195624215 steps=  392 RMS= 0.91594E-03 Markov E=    -409.9195614     t=   818592.5
Qu     201259 E=     -407.1026949511 steps=  473 RMS= 0.90892E-03 Markov E=    -409.9195624     t=   818593.9
Qu     201260 E=     -400.9733161519 steps=  589 RMS= 0.94087E-03 Markov E=    -409.9195624     t=   818595.8
Qu     201261 E=     -409.9195752669 steps=  488 RMS= 0.88801E-03 Markov E=    -409.9195624     t=   818597.2
Qu     201262 E=     -409.9195324064 steps=  395 RMS= 0.90367E-03 Markov E=    -409.9195753     t=   818598.3
Qu     201263 E=     2972.7738589848 steps=  706 RMS= 0.87163E-03 Markov E=    -409.9195324     t=   818600.6
Qu     201264 E=     -407.3642884219 steps=  451 RMS= 0.95961E-03 Markov E=    -409.9195324     t=   818601.9
Qu     201265 E=     -400.0723389192 steps=  781 RMS= 0.60626E-03 Markov E=    -409.9195324     t=   818604.7
Qu     201266 E=     -409.9195583169 steps=  434 RMS= 0.97459E-03 Markov E=    -409.9195324     t=   818605.9
Qu     201267 E=     -409.9195782535 steps=  525 RMS= 0.87664E-03 Markov E=    -409.9195583     t=   818607.5
Qu     201268 E=     -409.9195536453 steps=  445 RMS= 0.86532E-03 Markov E=    -409.9195783     t=   818608.8
Qu     201269 E=     -395.0464437046 steps=  845 RMS= 0.86698E-03 Markov E=    -409.9195536     t=   818611.7
Qu     201270 E=     -397.2036339350 steps=  685 RMS= 0.96475E-03 Markov E=    -409.9195536     t=   818614.0
Qu     201271 E=     -409.9195482193 steps=  510 RMS= 0.93033E-03 Markov E=    -409.9195536     t=   818615.5
Qu     201272 E=     -401.7042446983 steps=  619 RMS= 0.89891E-03 Markov E=    -409.9195482     t=   818617.5
Qu     201273 E=     -409.9195443723 steps=  379 RMS= 0.91524E-03 Markov E=    -409.9195482     t=   818618.5
Qu     201274 E=     -409.9195674756 steps=  429 RMS= 0.87644E-03 Markov E=    -409.9195444     t=   818619.7
Qu     201275 E=     -409.9449166996 steps=  941 RMS= 0.76753E-03 Markov E=    -409.9195675     t=   818623.1
Qu     201276 E=     2078.7534051081 steps=  818 RMS= 0.75948E-03 Markov E=    -409.9449167     t=   818625.9
Qu     201277 E=     -404.4783728677 steps=  618 RMS= 0.93357E-03 Markov E=    -409.9449167     t=   818627.9
Qu     201278 E=     -407.8743804686 steps=  551 RMS= 0.92685E-03 Markov E=    -409.9449167     t=   818629.6
Qu     201279 E=     -409.9195184793 steps=  513 RMS= 0.99863E-03 Markov E=    -409.9449167     t=   818631.1
Qu     201280 E=     -399.1174820729 steps=  718 RMS= 0.87921E-03 Markov E=    -409.9195185     t=   818633.6
Qu     201281 E=     -409.9195373156 steps=  497 RMS= 0.94208E-03 Markov E=    -409.9195185     t=   818635.1
Qu     201282 E=     -406.6349072829 steps=  612 RMS= 0.57443E-03 Markov E=    -409.9195373     t=   818637.0
Qu     201283 E=     -409.9194465574 steps=  396 RMS= 0.97156E-03 Markov E=    -409.9195373     t=   818638.1
Qu     201284 E=     -409.9194445480 steps=  602 RMS= 0.57611E-03 Markov E=    -409.9194466     t=   818640.1
Qu     201285 E=     -409.9258359745 steps=  543 RMS= 0.84966E-03 Markov E=    -409.9194445     t=   818641.7
Qu     201286 E=     -409.9195810013 steps=  602 RMS= 0.64801E-03 Markov E=    -409.9258360     t=   818643.7
Qu     201287 E=     -409.9195733057 steps=  441 RMS= 0.86102E-03 Markov E=    -409.9195810     t=   818644.9
Qu     201288 E=     -409.9194897963 steps=  461 RMS= 0.96147E-03 Markov E=    -409.9195733     t=   818646.3
Qu     201289 E=     -409.9195312632 steps=  417 RMS= 0.86088E-03 Markov E=    -409.9194898     t=   818647.4
Qu     201290 E=     -409.9195332593 steps=  532 RMS= 0.86037E-03 Markov E=    -409.9195313     t=   818649.1
Qu     201291 E=     -409.9195345412 steps=  468 RMS= 0.99741E-03 Markov E=    -409.9195333     t=   818650.4
Qu     201292 E=     -409.9195470637 steps=  389 RMS= 0.91775E-03 Markov E=    -409.9195345     t=   818651.5
Qu     201293 E=     -409.9195095681 steps=  361 RMS= 0.93475E-03 Markov E=    -409.9195471     t=   818652.4
Qu     201294 E=     -409.9195654865 steps=  557 RMS= 0.90773E-03 Markov E=    -409.9195096     t=   818654.1
Qu     201295 E=     -409.9195775108 steps=  513 RMS= 0.75759E-03 Markov E=    -409.9195655     t=   818655.7
Qu     201296 E=     -400.4844886059 steps=  782 RMS= 0.72282E-03 Markov E=    -409.9195775     t=   818658.4
WARNING - Quench  201297  did not converge
Qu     201297 E=  1063510.3195542800 steps=10000 RMS= 0.20352     Markov E=    -409.9195775     t=   818702.4
Qu     201298 E=     -401.4486408745 steps=  923 RMS= 0.96094E-03 Markov E=    -409.9195775     t=   818705.7
Qu     201299 E=     -395.0041556935 steps=  643 RMS= 0.98723E-03 Markov E=    -409.9195775     t=   818707.7
Qu     201300 E=     -402.8698435436 steps=  484 RMS= 0.99379E-03 Markov E=    -409.9195775     t=   818709.2
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     201301 E=     2085.6590258373 steps=  784 RMS= 0.76722E-03 Markov E=    -409.9195775     t=   818712.0
Qu     201302 E=     -409.9195099197 steps=  468 RMS= 0.93961E-03 Markov E=    -409.9195775     t=   818713.3
Qu     201303 E=     -397.5242214509 steps=  836 RMS= 0.84520E-03 Markov E=    -409.9195099     t=   818716.2
Qu     201304 E=     -401.7042771080 steps=  469 RMS= 0.46514E-03 Markov E=    -409.9195099     t=   818717.5
Qu     201305 E=     -409.9195368752 steps=  393 RMS= 0.65915E-03 Markov E=    -409.9195099     t=   818718.6
Qu     201306 E=     -394.5568328639 steps=  531 RMS= 0.92737E-03 Markov E=    -409.9195369     t=   818720.2
Qu     201307 E=     -409.9195752670 steps=  494 RMS= 0.72448E-03 Markov E=    -409.9195369     t=   818721.7
Qu     201308 E=     -401.5357332955 steps=  756 RMS= 0.77440E-03 Markov E=    -409.9195753     t=   818724.3
Qu     201309 E=     -409.9195736428 steps=  655 RMS= 0.74959E-03 Markov E=    -409.9195753     t=   818726.4
Qu     201310 E=     -409.9196013567 steps=  638 RMS= 0.88819E-03 Markov E=    -409.9195736     t=   818728.5
Qu     201311 E=     -409.9195487487 steps=  383 RMS= 0.91769E-03 Markov E=    -409.9196014     t=   818729.6
Qu     201312 E=     -400.0723064879 steps=  655 RMS= 0.92807E-03 Markov E=    -409.9195487     t=   818731.7
Qu     201313 E=     -409.9195685586 steps=  473 RMS= 0.91685E-03 Markov E=    -409.9195487     t=   818733.1
Qu     201314 E=     -409.9195670290 steps=  494 RMS= 0.96056E-03 Markov E=    -409.9195686     t=   818734.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201315  did not converge
Qu     201315 E=   147501.5154887311 steps= 4390 RMS= 0.11506E-01 Markov E=    -409.9195670     t=   818753.3
Qu     201316 E=     -409.9204838984 steps=  612 RMS= 0.85165E-03 Markov E=    -409.9195670     t=   818755.3
Qu     201317 E=     -409.9195630346 steps=  490 RMS= 0.93959E-03 Markov E=    -409.9204839     t=   818756.7
Qu     201318 E=     -409.9195738655 steps=  429 RMS= 0.78274E-03 Markov E=    -409.9195630     t=   818757.9
Qu     201319 E=     -409.9195723183 steps=  427 RMS= 0.90014E-03 Markov E=    -409.9195739     t=   818759.1
Qu     201320 E=     -409.9195653682 steps=  432 RMS= 0.84830E-03 Markov E=    -409.9195723     t=   818760.4
Qu     201321 E=     -409.9194781541 steps=  340 RMS= 0.90218E-03 Markov E=    -409.9195654     t=   818761.2
Qu     201322 E=     -409.9193429150 steps=  384 RMS= 0.86233E-03 Markov E=    -409.9194782     t=   818762.3
Qu     201323 E=     -405.9681897147 steps=  682 RMS= 0.94602E-03 Markov E=    -409.9193429     t=   818764.6
Qu     201324 E=     -377.7949701157 steps=  703 RMS= 0.94398E-03 Markov E=    -409.9193429     t=   818767.0
Qu     201325 E=     -390.7125142927 steps=  615 RMS= 0.98520E-03 Markov E=    -409.9193429     t=   818768.9
Qu     201326 E=     -406.6416561708 steps=  567 RMS= 0.68218E-03 Markov E=    -409.9193429     t=   818770.7
Qu     201327 E=     -406.6348505582 steps=  377 RMS= 0.86071E-03 Markov E=    -406.6416562     t=   818771.7
Qu     201328 E=     -382.8636990309 steps=  835 RMS= 0.58636E-03 Markov E=    -406.6348506     t=   818774.6
Qu     201329 E=     -406.6348883425 steps=  695 RMS= 0.94397E-03 Markov E=    -406.6348506     t=   818777.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201330  did not converge
Qu     201330 E=   557960.4225269358 steps= 6186 RMS= 0.20993E-01 Markov E=    -406.6348883     t=   818804.6
Qu     201331 E=     -409.9195778199 steps=  447 RMS= 0.82523E-03 Markov E=    -406.6348883     t=   818805.9
Qu     201332 E=     -409.9195203507 steps=  431 RMS= 0.91460E-03 Markov E=    -409.9195778     t=   818807.1
Qu     201333 E=     -409.9195164475 steps=  458 RMS= 0.92712E-03 Markov E=    -409.9195204     t=   818808.4
Qu     201334 E=     -393.7330421449 steps=  463 RMS= 0.91247E-03 Markov E=    -409.9195164     t=   818809.7
Qu     201335 E=     -399.2258658700 steps=  558 RMS= 0.94766E-03 Markov E=    -409.9195164     t=   818811.5
Qu     201336 E=     -400.2463307314 steps=  668 RMS= 0.80386E-03 Markov E=    -409.9195164     t=   818813.7
Qu     201337 E=     -402.0904840555 steps=  688 RMS= 0.93441E-03 Markov E=    -409.9195164     t=   818815.9
Qu     201338 E=     -409.9195636318 steps=  439 RMS= 0.99446E-03 Markov E=    -409.9195164     t=   818817.3
Qu     201339 E=     -409.9194232428 steps=  462 RMS= 0.94570E-03 Markov E=    -409.9195636     t=   818818.6
Qu     201340 E=     -389.6380694414 steps= 1255 RMS= 0.80453E-03 Markov E=    -409.9194232     t=   818823.2
Qu     201341 E=     -409.9206875344 steps=  605 RMS= 0.88352E-03 Markov E=    -409.9194232     t=   818825.2
Qu     201342 E=     -401.7042922355 steps=  630 RMS= 0.82244E-03 Markov E=    -409.9206875     t=   818827.2
Qu     201343 E=     -409.9195035517 steps=  437 RMS= 0.97600E-03 Markov E=    -409.9206875     t=   818828.4
Qu     201344 E=     -409.9176407050 steps=  769 RMS= 0.67994E-03 Markov E=    -409.9195036     t=   818831.1
Qu     201345 E=     -397.2905085823 steps=  452 RMS= 0.89849E-03 Markov E=    -409.9176407     t=   818832.3
Qu     201346 E=     -409.9195712631 steps=  443 RMS= 0.71734E-03 Markov E=    -409.9176407     t=   818833.6
Qu     201347 E=     -409.9195507997 steps=  431 RMS= 0.84823E-03 Markov E=    -409.9195713     t=   818834.8
Qu     201348 E=     -409.9195684876 steps=  620 RMS= 0.79545E-03 Markov E=    -409.9195508     t=   818836.8
Qu     201349 E=     -407.1346131853 steps=  598 RMS= 0.79508E-03 Markov E=    -409.9195685     t=   818838.8
Qu     201350 E=     -409.9195753406 steps=  521 RMS= 0.97884E-03 Markov E=    -409.9195685     t=   818840.3
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     201351 E=     -392.0778483515 steps=  728 RMS= 0.71000E-03 Markov E=    -409.9195753     t=   818842.8
Qu     201352 E=     -407.9876280022 steps=  497 RMS= 0.98255E-03 Markov E=    -409.9195753     t=   818844.3
Qu     201353 E=     -409.9197068682 steps=  587 RMS= 0.98525E-03 Markov E=    -409.9195753     t=   818846.2
Qu     201354 E=     -404.4783792772 steps=  495 RMS= 0.89533E-03 Markov E=    -409.9197069     t=   818847.6
Qu     201355 E=     -409.9195606477 steps=  464 RMS= 0.91729E-03 Markov E=    -409.9197069     t=   818849.0
Qu     201356 E=     -401.5211995261 steps=  694 RMS= 0.87017E-03 Markov E=    -409.9195606     t=   818851.3
Qu     201357 E=     -409.9195646292 steps=  446 RMS= 0.53687E-03 Markov E=    -409.9195606     t=   818852.5
Qu     201358 E=     -399.5693591058 steps=  618 RMS= 0.75994E-03 Markov E=    -409.9195646     t=   818854.5
Qu     201359 E=     -409.9195647202 steps=  497 RMS= 0.96947E-03 Markov E=    -409.9195646     t=   818856.0
Qu     201360 E=     -409.9195733798 steps=  615 RMS= 0.72344E-03 Markov E=    -409.9195647     t=   818858.0
Qu     201361 E=     -409.9195733354 steps=  578 RMS= 0.85108E-03 Markov E=    -409.9195734     t=   818859.9
Qu     201362 E=     -409.9338688036 steps=  562 RMS= 0.94426E-03 Markov E=    -409.9195733     t=   818861.7
Qu     201363 E=     -407.7822063529 steps=  787 RMS= 0.86153E-03 Markov E=    -409.9338688     t=   818864.4
Qu     201364 E=     -409.9195586023 steps=  608 RMS= 0.88020E-03 Markov E=    -409.9338688     t=   818866.4
Qu     201365 E=     -406.7141315743 steps=  761 RMS= 0.99659E-03 Markov E=    -409.9195586     t=   818868.9
Qu     201366 E=     -409.9195633561 steps=  524 RMS= 0.79759E-03 Markov E=    -409.9195586     t=   818870.5
Qu     201367 E=     -398.9752519564 steps=  881 RMS= 0.68329E-03 Markov E=    -409.9195634     t=   818873.7
Qu     201368 E=     -409.9195551396 steps=  423 RMS= 0.92390E-03 Markov E=    -409.9195634     t=   818874.9
Qu     201369 E=     -409.9195723368 steps=  537 RMS= 0.87372E-03 Markov E=    -409.9195551     t=   818876.5
Qu     201370 E=     -409.9257507468 steps=  579 RMS= 0.86557E-03 Markov E=    -409.9195723     t=   818878.3
Qu     201371 E=     -409.9195648087 steps=  620 RMS= 0.81028E-03 Markov E=    -409.9257507     t=   818880.4
Qu     201372 E=     -401.9087785933 steps=  841 RMS= 0.45087E-03 Markov E=    -409.9195648     t=   818883.9
Qu     201373 E=     -396.8036712499 steps=  751 RMS= 0.97164E-03 Markov E=    -409.9195648     t=   818887.0
Qu     201374 E=     -409.9195683399 steps=  517 RMS= 0.93558E-03 Markov E=    -409.9195648     t=   818888.8
Qu     201375 E=     -409.9195266697 steps=  393 RMS= 0.99096E-03 Markov E=    -409.9195683     t=   818889.9
Qu     201376 E=     -409.9195679920 steps=  420 RMS= 0.92111E-03 Markov E=    -409.9195267     t=   818891.2
Qu     201377 E=     -400.7583160605 steps=  583 RMS= 0.98975E-03 Markov E=    -409.9195680     t=   818893.4
Qu     201378 E=     -409.9195275933 steps=  407 RMS= 0.98687E-03 Markov E=    -409.9195680     t=   818894.7
Qu     201379 E=     -398.8654075035 steps=  422 RMS= 0.99429E-03 Markov E=    -409.9195276     t=   818896.0
Qu     201380 E=     2085.9151395681 steps=  678 RMS= 0.88094E-03 Markov E=    -409.9195276     t=   818898.7
Qu     201381 E=     -409.9195756634 steps=  501 RMS= 0.68235E-03 Markov E=    -409.9195276     t=   818900.5
Qu     201382 E=     -401.7042942353 steps=  702 RMS= 0.82573E-03 Markov E=    -409.9195757     t=   818903.4
Qu     201383 E=     -409.9195491211 steps=  396 RMS= 0.69158E-03 Markov E=    -409.9195757     t=   818904.5
Qu     201384 E=     -390.5015853336 steps=  856 RMS= 0.95849E-03 Markov E=    -409.9195491     t=   818908.1
Qu     201385 E=     -409.9195245414 steps=  406 RMS= 0.96820E-03 Markov E=    -409.9195491     t=   818909.4
Qu     201386 E=     -409.9195775548 steps=  678 RMS= 0.95141E-03 Markov E=    -409.9195245     t=   818912.1
Qu     201387 E=     2076.3397030135 steps=  868 RMS= 0.63051E-03 Markov E=    -409.9195776     t=   818915.7
Qu     201388 E=     -409.9176382878 steps=  638 RMS= 0.82573E-03 Markov E=    -409.9195776     t=   818918.1
Qu     201389 E=     -409.9195607416 steps=  742 RMS= 0.97400E-03 Markov E=    -409.9176383     t=   818921.2
Qu     201390 E=     -394.9390940650 steps=  618 RMS= 0.92196E-03 Markov E=    -409.9195607     t=   818923.5
Qu     201391 E=     -409.9195150142 steps=  426 RMS= 0.81831E-03 Markov E=    -409.9195607     t=   818924.9
Qu     201392 E=     -409.9257392117 steps=  591 RMS= 0.95626E-03 Markov E=    -409.9195150     t=   818927.1
Qu     201393 E=     -409.9195054567 steps=  393 RMS= 0.78514E-03 Markov E=    -409.9257392     t=   818928.3
Qu     201394 E=     -394.9511897161 steps=  589 RMS= 0.82469E-03 Markov E=    -409.9195055     t=   818930.5
Qu     201395 E=     -405.7709459100 steps=  746 RMS= 0.92839E-03 Markov E=    -409.9195055     t=   818933.5
Qu     201396 E=     -405.3557933386 steps=  551 RMS= 0.86947E-03 Markov E=    -409.9195055     t=   818935.5
Qu     201397 E=     -404.4783735585 steps=  622 RMS= 0.83079E-03 Markov E=    -409.9195055     t=   818937.9
Qu     201398 E=     -407.1345800396 steps=  454 RMS= 0.91472E-03 Markov E=    -409.9195055     t=   818939.4
Qu     201399 E=     -407.1346141844 steps=  461 RMS= 0.91975E-03 Markov E=    -407.1345800     t=   818940.9
Qu     201400 E=     -407.1346164773 steps=  388 RMS= 0.72585E-03 Markov E=    -407.1346142     t=   818942.1
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     201401 E=     -407.1346077428 steps=  454 RMS= 0.71903E-03 Markov E=    -407.1346165     t=   818943.6
Qu     201402 E=     -407.1346205105 steps=  424 RMS= 0.91712E-03 Markov E=    -407.1346077     t=   818944.9
Qu     201403 E=     -407.1346270136 steps=  485 RMS= 0.86082E-03 Markov E=    -407.1346205     t=   818946.6
Qu     201404 E=     -407.0889280331 steps=  743 RMS= 0.94230E-03 Markov E=    -407.1346270     t=   818949.6
Qu     201405 E=     -407.0943806363 steps=  870 RMS= 0.42530E-03 Markov E=    -407.0889280     t=   818953.3
Qu     201406 E=     -407.1026842049 steps=  609 RMS= 0.66029E-03 Markov E=    -407.0943806     t=   818955.6
Qu     201407 E=     -380.8223366331 steps=  762 RMS= 0.85636E-03 Markov E=    -407.1026842     t=   818958.5
Qu     201408 E=     -407.1026883463 steps=  590 RMS= 0.95898E-03 Markov E=    -407.1026842     t=   818960.8
Qu     201409 E=     -407.1122762590 steps=  545 RMS= 0.86756E-03 Markov E=    -407.1026883     t=   818962.8
Qu     201410 E=     -405.9681662510 steps=  479 RMS= 0.97902E-03 Markov E=    -407.1122763     t=   818964.4
Qu     201411 E=     -399.5549916763 steps=  433 RMS= 0.93975E-03 Markov E=    -405.9681663     t=   818965.8
Qu     201412 E=     -406.0220872934 steps=  504 RMS= 0.66947E-03 Markov E=    -405.9681663     t=   818967.6
Qu     201413 E=     -393.0848967147 steps=  860 RMS= 0.96075E-03 Markov E=    -406.0220873     t=   818971.4
Qu     201414 E=     -406.0220982327 steps=  433 RMS= 0.92845E-03 Markov E=    -406.0220873     t=   818972.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201415  did not converge
Qu     201415 E=   558059.6167456321 steps= 7343 RMS= 0.33020E-01 Markov E=    -406.0220982     t=   819013.3
Qu     201416 E=     -407.9949414836 steps=  657 RMS= 0.86380E-03 Markov E=    -406.0220982     t=   819015.8
Qu     201417 E=     -407.9876205762 steps=  429 RMS= 0.94027E-03 Markov E=    -407.9949415     t=   819017.2
Qu     201418 E=     -400.8507444406 steps=  837 RMS= 0.92441E-03 Markov E=    -407.9876206     t=   819020.7
Qu     201419 E=     -407.9875988119 steps=  421 RMS= 0.84035E-03 Markov E=    -407.9876206     t=   819022.0
Qu     201420 E=     -394.5802318967 steps=  880 RMS= 0.73630E-03 Markov E=    -407.9875988     t=   819026.0
Qu     201421 E=     -403.7624099733 steps=  448 RMS= 0.97204E-03 Markov E=    -407.9875988     t=   819027.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201422  did not converge
Qu     201422 E=   557937.0607668749 steps= 9073 RMS= 0.43061E-02 Markov E=    -407.9875988     t=   819079.1
Qu     201423 E=     -406.6349032744 steps=  472 RMS= 0.99795E-03 Markov E=    -407.9875988     t=   819080.7
Qu     201424 E=     -407.9876413056 steps=  450 RMS= 0.83106E-03 Markov E=    -407.9875988     t=   819082.2
Qu     201425 E=     -403.6453442423 steps=  469 RMS= 0.88776E-03 Markov E=    -407.9876413     t=   819083.7
Qu     201426 E=     -391.9933860284 steps= 1080 RMS= 0.77324E-03 Markov E=    -407.9876413     t=   819088.7
Qu     201427 E=     -406.6348990497 steps=  464 RMS= 0.89103E-03 Markov E=    -407.9876413     t=   819090.2
Qu     201428 E=     -406.7890389992 steps=  739 RMS= 0.87407E-03 Markov E=    -407.9876413     t=   819093.3
Qu     201429 E=     -400.9580685693 steps=  725 RMS= 0.88368E-03 Markov E=    -407.9876413     t=   819096.3
Qu     201430 E=     -397.3886855811 steps=  651 RMS= 0.99106E-03 Markov E=    -407.9876413     t=   819098.9
Qu     201431 E=     -402.8852449055 steps=  652 RMS= 0.84231E-03 Markov E=    -407.9876413     t=   819101.5
Qu     201432 E=     -403.4184830800 steps=  885 RMS= 0.70093E-03 Markov E=    -407.9876413     t=   819105.4
Qu     201433 E=     -407.9876467112 steps=  409 RMS= 0.94363E-03 Markov E=    -407.9876413     t=   819106.7
Qu     201434 E=     -400.7690180616 steps=  582 RMS= 0.84484E-03 Markov E=    -407.9876467     t=   819108.9
Qu     201435 E=     -407.9876340133 steps=  461 RMS= 0.93415E-03 Markov E=    -407.9876467     t=   819110.5
Qu     201436 E=     -405.2768694311 steps= 1040 RMS= 0.61623E-03 Markov E=    -407.9876340     t=   819115.3
Qu     201437 E=     -388.8117883138 steps=  491 RMS= 0.76526E-03 Markov E=    -407.9876340     t=   819117.0
Qu     201438 E=     -405.5727330572 steps=  505 RMS= 0.92898E-03 Markov E=    -407.9876340     t=   819118.7
Qu     201439 E=     -405.6528504746 steps=  600 RMS= 0.97322E-03 Markov E=    -407.9876340     t=   819121.0
Qu     201440 E=     -403.5680744627 steps=  819 RMS= 0.98757E-03 Markov E=    -407.9876340     t=   819124.4
Qu     201441 E=     -379.4248435800 steps=  846 RMS= 0.99377E-03 Markov E=    -407.9876340     t=   819128.0
Qu     201442 E=     -403.1653339692 steps=  672 RMS= 0.93466E-03 Markov E=    -407.9876340     t=   819130.6
Qu     201443 E=     2083.9680121236 steps=  528 RMS= 0.92608E-03 Markov E=    -407.9876340     t=   819132.5
Qu     201444 E=     -398.6557298386 steps=  962 RMS= 0.96306E-03 Markov E=    -407.9876340     t=   819136.7
Qu     201445 E=     -403.5652350819 steps=  434 RMS= 0.84962E-03 Markov E=    -407.9876340     t=   819138.1
Qu     201446 E=     -403.5688233613 steps=  754 RMS= 0.87767E-03 Markov E=    -407.9876340     t=   819141.2
Qu     201447 E=     -407.9875646552 steps=  398 RMS= 0.84648E-03 Markov E=    -407.9876340     t=   819142.4
Qu     201448 E=     -406.6361894374 steps=  604 RMS= 0.97874E-03 Markov E=    -407.9875647     t=   819144.7
Qu     201449 E=     -398.0626074700 steps=  493 RMS= 0.99624E-03 Markov E=    -406.6361894     t=   819146.4
Qu     201450 E=     -407.0951416484 steps=  464 RMS= 0.69593E-03 Markov E=    -406.6361894     t=   819148.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     201451 E=     -406.9937811436 steps=  613 RMS= 0.83872E-03 Markov E=    -407.0951416     t=   819150.3
Qu     201452 E=     -389.4511851530 steps=  512 RMS= 0.90204E-03 Markov E=    -406.9937811     t=   819152.0
Qu     201453 E=     -407.0951481046 steps=  565 RMS= 0.86783E-03 Markov E=    -406.9937811     t=   819154.1
Qu     201454 E=     -404.1174110327 steps=  529 RMS= 0.83076E-03 Markov E=    -407.0951481     t=   819156.0
Qu     201455 E=     -382.9762604825 steps=  686 RMS= 0.99880E-03 Markov E=    -407.0951481     t=   819158.7
Qu     201456 E=     -401.6075846369 steps=  720 RMS= 0.74126E-03 Markov E=    -407.0951481     t=   819161.6
Qu     201457 E=     -408.4497186652 steps=  454 RMS= 0.97769E-03 Markov E=    -407.0951481     t=   819163.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201458  did not converge
Qu     201458 E=   555577.6631055443 steps= 8557 RMS= 0.30093E-01 Markov E=    -408.4497187     t=   819211.2
Qu     201459 E=     -384.7328817430 steps=  857 RMS= 0.89057E-03 Markov E=    -408.4497187     t=   819214.7
Qu     201460 E=     -404.9717001605 steps=  385 RMS= 0.73285E-03 Markov E=    -408.4497187     t=   819215.9
Qu     201461 E=     -392.1465558049 steps=  714 RMS= 0.68336E-03 Markov E=    -408.4497187     t=   819218.8
Qu     201462 E=     -408.2997652980 steps=  669 RMS= 0.99454E-03 Markov E=    -408.4497187     t=   819221.4
Qu     201463 E=     -408.4496984196 steps=  436 RMS= 0.82001E-03 Markov E=    -408.2997653     t=   819222.8
Qu     201464 E=     -408.4497428320 steps=  506 RMS= 0.86495E-03 Markov E=    -408.4496984     t=   819224.5
Qu     201465 E=     -407.0961228468 steps=  671 RMS= 0.71911E-03 Markov E=    -408.4497428     t=   819227.2
Qu     201466 E=     -408.4468602815 steps=  517 RMS= 0.91169E-03 Markov E=    -408.4497428     t=   819229.0
Qu     201467 E=     -408.4497501558 steps=  602 RMS= 0.96110E-03 Markov E=    -408.4468603     t=   819231.3
Qu     201468 E=     -401.5294150291 steps=  607 RMS= 0.94938E-03 Markov E=    -408.4497502     t=   819233.6
Qu     201469 E=     -396.9538618820 steps=  927 RMS= 0.84628E-03 Markov E=    -408.4497502     t=   819237.7
Qu     201470 E=     -390.6228383482 steps=  828 RMS= 0.89650E-03 Markov E=    -408.4497502     t=   819241.2
Qu     201471 E=     -392.7106047057 steps=  679 RMS= 0.98620E-03 Markov E=    -408.4497502     t=   819243.9
Qu     201472 E=     -408.4614580120 steps=  809 RMS= 0.91429E-03 Markov E=    -408.4497502     t=   819247.4
Qu     201473 E=     -384.7328203867 steps=  716 RMS= 0.74009E-03 Markov E=    -408.4614580     t=   819250.1
Qu     201474 E=     -407.0951313618 steps=  783 RMS= 0.92741E-03 Markov E=    -408.4614580     t=   819253.4
Qu     201475 E=     -402.6261008239 steps=  781 RMS= 0.55494E-03 Markov E=    -408.4614580     t=   819256.6
Qu     201476 E=   161529.3174282986 steps= 5013 RMS= 0.91797E-03 Markov E=    -408.4614580     t=   819284.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201477  did not converge
Qu     201477 E=   942157.3737978946 steps= 8672 RMS= 0.62538E-01 Markov E=    -408.4614580     t=   819334.0
Qu     201478 E=     -408.4497509272 steps=  627 RMS= 0.84004E-03 Markov E=    -408.4614580     t=   819336.5
Qu     201479 E=     -406.2787015932 steps=  458 RMS= 0.98036E-03 Markov E=    -408.4497509     t=   819338.0
Qu     201480 E=     -399.4354417994 steps=  494 RMS= 0.94012E-03 Markov E=    -408.4497509     t=   819339.7
Qu     201481 E=     -408.4497371334 steps=  446 RMS= 0.87857E-03 Markov E=    -408.4497509     t=   819341.1
Qu     201482 E=     -390.2987872747 steps=  650 RMS= 0.85181E-03 Markov E=    -408.4497371     t=   819343.6
Qu     201483 E=     -404.1173944015 steps=  652 RMS= 0.92966E-03 Markov E=    -408.4497371     t=   819346.2
Qu     201484 E=     -382.3123377935 steps=  596 RMS= 0.70494E-03 Markov E=    -408.4497371     t=   819348.4
Qu     201485 E=     -401.2325342097 steps=  531 RMS= 0.91982E-03 Markov E=    -408.4497371     t=   819350.3
Qu     201486 E=     -408.4497384486 steps=  519 RMS= 0.95515E-03 Markov E=    -408.4497371     t=   819352.1
Qu     201487 E=     -406.0351923808 steps=  546 RMS= 0.74612E-03 Markov E=    -408.4497384     t=   819354.1
Qu     201488 E=     -408.4497399298 steps=  492 RMS= 0.85482E-03 Markov E=    -408.4497384     t=   819355.8
Qu     201489 E=     -398.9039374955 steps=  833 RMS= 0.66335E-03 Markov E=    -408.4497399     t=   819359.3
Qu     201490 E=     -407.4170411715 steps=  695 RMS= 0.91235E-03 Markov E=    -408.4497399     t=   819362.1
Qu     201491 E=     -408.4497440599 steps=  617 RMS= 0.90487E-03 Markov E=    -408.4497399     t=   819364.5
Qu     201492 E=     -389.5670787700 steps=  658 RMS= 0.91059E-03 Markov E=    -408.4497441     t=   819367.1
Qu     201493 E=     -408.4497276869 steps=  635 RMS= 0.91268E-03 Markov E=    -408.4497441     t=   819369.5
Qu     201494 E=     -407.0951292732 steps=  658 RMS= 0.92472E-03 Markov E=    -408.4497277     t=   819372.1
Qu     201495 E=     -407.6280613850 steps=  680 RMS= 0.78848E-03 Markov E=    -408.4497277     t=   819374.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201496  did not converge
Qu     201496 E=   557874.9734970146 steps= 5840 RMS= 0.14489E-01 Markov E=    -408.4497277     t=   819407.8
Qu     201497 E=     -386.4749383598 steps=  787 RMS= 0.99923E-03 Markov E=    -408.4497277     t=   819411.1
Qu     201498 E=     -408.4497191747 steps=  404 RMS= 0.72895E-03 Markov E=    -408.4497277     t=   819412.3
Qu     201499 E=     -407.0951405163 steps=  482 RMS= 0.96980E-03 Markov E=    -408.4497192     t=   819414.0
Qu     201500 E=     2089.0276882691 steps=  966 RMS= 0.83350E-03 Markov E=    -408.4497192     t=   819418.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     201501 E=     2081.2202110993 steps=  709 RMS= 0.85020E-03 Markov E=    -408.4497192     t=   819421.2
Qu     201502 E=     -407.0536954590 steps=  785 RMS= 0.99313E-03 Markov E=    -408.4497192     t=   819424.6
Qu     201503 E=     -394.0515742085 steps=  601 RMS= 0.82051E-03 Markov E=    -408.4497192     t=   819426.9
Qu     201504 E=     -400.1545157877 steps=  736 RMS= 0.86224E-03 Markov E=    -408.4497192     t=   819429.9
Qu     201505 E=     -402.2112034987 steps=  812 RMS= 0.93509E-03 Markov E=    -408.4497192     t=   819433.3
Qu     201506 E=     -394.4685376089 steps=  878 RMS= 0.99348E-03 Markov E=    -408.4497192     t=   819437.1
Qu     201507 E=     -408.4520266992 steps=  481 RMS= 0.98760E-03 Markov E=    -408.4497192     t=   819438.7
Qu     201508 E=     -407.0951480965 steps=  451 RMS= 0.90448E-03 Markov E=    -408.4520267     t=   819440.1
Qu     201509 E=     -402.5772123522 steps=  718 RMS= 0.60979E-03 Markov E=    -408.4520267     t=   819443.1
Qu     201510 E=     -405.4744807776 steps=  441 RMS= 0.70646E-03 Markov E=    -408.4520267     t=   819444.5
Qu     201511 E=     -408.4497312265 steps=  419 RMS= 0.72485E-03 Markov E=    -408.4520267     t=   819445.8
Qu     201512 E=     -383.4697228323 steps=  798 RMS= 0.90447E-03 Markov E=    -408.4497312     t=   819449.2
Qu     201513 E=     -410.3770158173 steps=  551 RMS= 0.87011E-03 Markov E=    -408.4497312     t=   819451.2
Qu     201514 E=     -403.0080172075 steps= 1130 RMS= 0.70383E-03 Markov E=    -410.3770158     t=   819456.3
Qu     201515 E=     -410.3769996680 steps=  398 RMS= 0.81338E-03 Markov E=    -410.3770158     t=   819457.5
Qu     201516 E=     -407.5929998388 steps=  696 RMS= 0.79682E-03 Markov E=    -410.3769997     t=   819460.5
Qu     201517 E=     -410.3770152227 steps=  736 RMS= 0.99477E-03 Markov E=    -410.3769997     t=   819463.6
Qu     201518 E=     -369.0662371410 steps=  592 RMS= 0.86800E-03 Markov E=    -410.3770152     t=   819465.9
Qu     201519 E=     -398.6896875675 steps=  824 RMS= 0.79868E-03 Markov E=    -410.3770152     t=   819469.4
Qu     201520 E=     -384.6631812610 steps=  758 RMS= 0.93054E-03 Markov E=    -410.3770152     t=   819472.7
Qu     201521 E=     -410.3770039666 steps=  482 RMS= 0.99929E-03 Markov E=    -410.3770152     t=   819474.3
Qu     201522 E=     -408.7626123297 steps=  654 RMS= 0.99739E-03 Markov E=    -410.3770040     t=   819477.0
Qu     201523 E=     -408.7650612879 steps=  632 RMS= 0.78595E-03 Markov E=    -408.7626123     t=   819479.4
Qu     201524 E=     -410.3770151643 steps=  446 RMS= 0.89705E-03 Markov E=    -408.7650613     t=   819480.9
Qu     201525 E=     -396.7577230715 steps=  916 RMS= 0.99067E-03 Markov E=    -410.3770152     t=   819484.7
Qu     201526 E=     -406.2341395044 steps=  656 RMS= 0.92454E-03 Markov E=    -410.3770152     t=   819487.3
Qu     201527 E=     -398.9218658760 steps=  749 RMS= 0.95678E-03 Markov E=    -410.3770152     t=   819490.3
Qu     201528 E=     -400.0949566626 steps=  648 RMS= 0.69112E-03 Markov E=    -410.3770152     t=   819492.8
Qu     201529 E=     -392.9061100631 steps=  764 RMS= 0.96954E-03 Markov E=    -410.3770152     t=   819495.9
Qu     201530 E=     -398.5305715221 steps=  864 RMS= 0.80661E-03 Markov E=    -410.3770152     t=   819499.7
Qu     201531 E=     -395.4418113170 steps=  927 RMS= 0.95705E-03 Markov E=    -410.3770152     t=   819503.8
Qu     201532 E=     -407.0951037068 steps=  381 RMS= 0.98122E-03 Markov E=    -410.3770152     t=   819504.9
Qu     201533 E=     -410.3769838832 steps=  415 RMS= 0.98527E-03 Markov E=    -407.0951037     t=   819506.2
Qu     201534 E=     -410.3769080272 steps=  700 RMS= 0.94480E-03 Markov E=    -410.3769839     t=   819509.0
Qu     201535 E=     -410.3770090083 steps=  718 RMS= 0.86479E-03 Markov E=    -410.3769080     t=   819511.9
Qu     201536 E=     -410.3770163988 steps=  595 RMS= 0.91502E-03 Markov E=    -410.3770090     t=   819514.1
Qu     201537 E=     -410.3770203554 steps=  498 RMS= 0.96436E-03 Markov E=    -410.3770164     t=   819515.9
Qu     201538 E=     -410.3770094556 steps=  527 RMS= 0.97211E-03 Markov E=    -410.3770204     t=   819517.8
Qu     201539 E=     -409.0563456559 steps=  702 RMS= 0.90361E-03 Markov E=    -410.3770095     t=   819520.6
Qu     201540 E=     -410.3770189429 steps=  435 RMS= 0.97206E-03 Markov E=    -410.3770095     t=   819522.0
Qu     201541 E=     -402.1293330503 steps=  711 RMS= 0.91629E-03 Markov E=    -410.3770189     t=   819524.9
Qu     201542 E=     -404.9324979193 steps=  504 RMS= 0.95692E-03 Markov E=    -410.3770189     t=   819526.7
Qu     201543 E=     -410.3769989257 steps=  474 RMS= 0.71649E-03 Markov E=    -410.3770189     t=   819528.3
Qu     201544 E=     2079.5029717087 steps=  878 RMS= 0.90270E-03 Markov E=    -410.3769989     t=   819532.1
WARNING - Quench  201545  did not converge
Qu     201545 E=  1027431.7842287030 steps=10000 RMS= 0.83925     Markov E=    -410.3769989     t=   819588.9
Qu     201546 E=     -410.3770192469 steps=  514 RMS= 0.90508E-03 Markov E=    -410.3769989     t=   819590.8
Qu     201547 E=     -407.5930071474 steps=  643 RMS= 0.99100E-03 Markov E=    -410.3770192     t=   819593.4
Qu     201548 E=     -410.3770095085 steps=  666 RMS= 0.90084E-03 Markov E=    -410.3770192     t=   819596.1
Qu     201549 E=     -395.3722362478 steps=  859 RMS= 0.68540E-03 Markov E=    -410.3770095     t=   819599.9
Qu     201550 E=     -410.3770197904 steps=  448 RMS= 0.90655E-03 Markov E=    -410.3770095     t=   819601.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     201551 E=     -393.9643993914 steps=  846 RMS= 0.85886E-03 Markov E=    -410.3770198     t=   819605.0
Qu     201552 E=     -406.8067483303 steps=  557 RMS= 0.84923E-03 Markov E=    -410.3770198     t=   819607.1
WARNING - Quench  201553  did not converge
Qu     201553 E=   562163.3810147612 steps=10000 RMS=  4.6382     Markov E=    -410.3770198     t=   819663.4
Qu     201554 E=   146794.1016187648 steps= 4444 RMS= 0.97932E-03 Markov E=    -410.3770198     t=   819687.9
Qu     201555 E=     -410.3778256959 steps=  536 RMS= 0.96221E-03 Markov E=    -410.3770198     t=   819689.8
WARNING - Quench  201556  did not converge
Qu     201556 E=  2748861.8938573080 steps=10000 RMS=  5.9625     Markov E=    -410.3778257     t=   819745.8
Qu     201557 E=     -410.3770145011 steps=  873 RMS= 0.91572E-03 Markov E=    -410.3778257     t=   819749.6
Qu     201558 E=     -394.8646358805 steps=  489 RMS= 0.98826E-03 Markov E=    -410.3770145     t=   819751.3
Qu     201559 E=     -410.3770040102 steps=  542 RMS= 0.94392E-03 Markov E=    -410.3770145     t=   819753.3
Qu     201560 E=     -395.9106897422 steps=  647 RMS= 0.48798E-03 Markov E=    -410.3770040     t=   819755.8
Qu     201561 E=     -409.6318455155 steps=  771 RMS= 0.67975E-03 Markov E=    -410.3770040     t=   819759.0
Qu     201562 E=     -407.8928988162 steps=  536 RMS= 0.84210E-03 Markov E=    -409.6318455     t=   819761.0
Qu     201563 E=     -410.3874904662 steps=  474 RMS= 0.99639E-03 Markov E=    -409.6318455     t=   819762.6
Qu     201564 E=     -397.1814080935 steps=  458 RMS= 0.78710E-03 Markov E=    -410.3874905     t=   819764.0
Qu     201565 E=     -393.9770554016 steps=  840 RMS= 0.67511E-03 Markov E=    -410.3874905     t=   819767.6
Qu     201566 E=     -370.2794816778 steps=  601 RMS= 0.97423E-03 Markov E=    -410.3874905     t=   819769.9
Qu     201567 E=     -392.6542041763 steps=  841 RMS= 0.96720E-03 Markov E=    -410.3874905     t=   819773.3
Qu     201568 E=     -410.3770068620 steps=  523 RMS= 0.95952E-03 Markov E=    -410.3874905     t=   819775.2
Qu     201569 E=     -410.3770136333 steps=  431 RMS= 0.67754E-03 Markov E=    -410.3770069     t=   819776.5
Qu     201570 E=     -407.0951394080 steps=  450 RMS= 0.84027E-03 Markov E=    -410.3770136     t=   819778.0
Qu     201571 E=     -410.3770072589 steps=  516 RMS= 0.99164E-03 Markov E=    -410.3770136     t=   819779.8
Qu     201572 E=     -400.7423976373 steps=  480 RMS= 0.85174E-03 Markov E=    -410.3770073     t=   819781.5
Qu     201573 E=     -391.8708508857 steps=  490 RMS= 0.94839E-03 Markov E=    -410.3770073     t=   819783.1
Qu     201574 E=     -406.6276248532 steps=  622 RMS= 0.99710E-03 Markov E=    -410.3770073     t=   819785.6
Qu     201575 E=     -410.3769520484 steps=  458 RMS= 0.94772E-03 Markov E=    -410.3770073     t=   819787.1
Qu     201576 E=     -405.7185730870 steps=  685 RMS= 0.77615E-03 Markov E=    -410.3769520     t=   819789.9
Qu     201577 E=     -410.3770139910 steps=  569 RMS= 0.76110E-03 Markov E=    -410.3769520     t=   819792.1
Qu     201578 E=     -402.1380052823 steps= 1143 RMS= 0.95289E-03 Markov E=    -410.3770140     t=   819797.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201579  did not converge
Qu     201579 E=   560418.7817617358 steps= 8338 RMS= 0.75171E-02 Markov E=    -410.3770140     t=   819844.0
Qu     201580 E=     -384.6245861348 steps=  988 RMS= 0.60947E-03 Markov E=    -410.3770140     t=   819848.4
Qu     201581 E=     -411.2417775878 steps=  748 RMS= 0.98840E-03 Markov E=    -410.3770140     t=   819851.5
Qu     201582 E=     -396.0465102203 steps=  888 RMS= 0.75137E-03 Markov E=    -411.2417776     t=   819855.3
Qu     201583 E=     -382.3816123418 steps=  485 RMS= 0.88802E-03 Markov E=    -411.2417776     t=   819856.9
Qu     201584 E=     -404.3809977037 steps=  388 RMS= 0.86668E-03 Markov E=    -411.2417776     t=   819858.1
Qu     201585 E=     -396.4039343768 steps=  738 RMS= 0.93430E-03 Markov E=    -411.2417776     t=   819861.1
Qu     201586 E=     -392.9761763483 steps=  722 RMS= 0.99036E-03 Markov E=    -411.2417776     t=   819864.1
Qu     201587 E=     -401.9719311923 steps= 1090 RMS= 0.95518E-03 Markov E=    -411.2417776     t=   819869.2
Qu     201588 E=     -416.3040094453 steps=  956 RMS= 0.79035E-03 Markov E=    -411.2417776     t=   819873.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201589  did not converge
Qu     201589 E=   968108.6161768497 steps= 8787 RMS= 0.53425E-01 Markov E=    -416.3040094     t=   819924.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201590  did not converge
Qu     201590 E=   556251.7058725799 steps= 8239 RMS= 0.75541E-02 Markov E=    -416.3040094     t=   819970.0
Qu     201591 E=     -395.8146277727 steps=  798 RMS= 0.61120E-03 Markov E=    -416.3040094     t=   819973.5
Qu     201592 E=     -410.0726562834 steps=  606 RMS= 0.96887E-03 Markov E=    -416.3040094     t=   819975.8
Qu     201593 E=     -396.6781119766 steps=  520 RMS= 0.91074E-03 Markov E=    -416.3040094     t=   819977.7
Qu     201594 E=     -393.4595419318 steps=  822 RMS= 0.74083E-03 Markov E=    -416.3040094     t=   819981.2
Qu     201595 E=     -397.9621168784 steps=  477 RMS= 0.95466E-03 Markov E=    -416.3040094     t=   819982.8
Qu     201596 E=     -412.9584758269 steps=  509 RMS= 0.85219E-03 Markov E=    -416.3040094     t=   819984.6
Qu     201597 E=     -405.0148017501 steps=  616 RMS= 0.92184E-03 Markov E=    -416.3040094     t=   819987.0
Qu     201598 E=     -412.3994704046 steps=  340 RMS= 0.75042E-03 Markov E=    -416.3040094     t=   819988.0
Qu     201599 E=     -413.8831206843 steps=  381 RMS= 0.96260E-03 Markov E=    -416.3040094     t=   819989.1
Qu     201600 E=     -409.8090619612 steps= 1294 RMS= 0.87017E-03 Markov E=    -416.3040094     t=   819995.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     201601 E=     -412.3308973448 steps=  479 RMS= 0.91968E-03 Markov E=    -416.3040094     t=   819996.7
Qu     201602 E=     -398.6172017629 steps=  547 RMS= 0.95664E-03 Markov E=    -416.3040094     t=   819998.6
Qu     201603 E=     -408.1595227989 steps=  541 RMS= 0.98719E-03 Markov E=    -416.3040094     t=   820000.6
Qu     201604 E=     -408.0306450078 steps=  630 RMS= 0.93861E-03 Markov E=    -416.3040094     t=   820003.0
Qu     201605 E=     -404.5643414205 steps=  801 RMS= 0.92970E-03 Markov E=    -416.3040094     t=   820006.3
Qu     201606 E=     -382.0089800069 steps=  713 RMS= 0.96298E-03 Markov E=    -416.3040094     t=   820009.2
Qu     201607 E=     -396.7345429478 steps=  800 RMS= 0.93384E-03 Markov E=    -416.3040094     t=   820012.6
Qu     201608 E=     -407.1937104688 steps=  800 RMS= 0.94182E-03 Markov E=    -416.3040094     t=   820016.0
Qu     201609 E=     -413.0635028786 steps=  330 RMS= 0.85727E-03 Markov E=    -416.3040094     t=   820016.9
Qu     201610 E=     -391.9546629003 steps=  842 RMS= 0.85985E-03 Markov E=    -416.3040094     t=   820020.6
Qu     201611 E=     -383.6027072215 steps=  625 RMS= 0.85009E-03 Markov E=    -416.3040094     t=   820022.9
Qu     201612 E=     -393.0733870310 steps=  609 RMS= 0.98869E-03 Markov E=    -416.3040094     t=   820025.2
Qu     201613 E=     -399.5141674933 steps=  912 RMS= 0.73268E-03 Markov E=    -416.3040094     t=   820029.3
Qu     201614 E=     -409.0841919013 steps=  484 RMS= 0.97117E-03 Markov E=    -416.3040094     t=   820030.9
Qu     201615 E=     -415.1510745063 steps=  292 RMS= 0.97619E-03 Markov E=    -416.3040094     t=   820031.7
Qu     201616 E=     -401.9942411372 steps=  816 RMS= 0.77504E-03 Markov E=    -416.3040094     t=   820035.2
Qu     201617 E=     -397.3074162343 steps=  402 RMS= 0.85779E-03 Markov E=    -416.3040094     t=   820036.4
Qu     201618 E=     -412.4546498857 steps=  360 RMS= 0.88948E-03 Markov E=    -416.3040094     t=   820037.5
Qu     201619 E=     -400.4663998023 steps=  559 RMS= 0.79771E-03 Markov E=    -416.3040094     t=   820039.5
Qu     201620 E=     2082.5728977996 steps=  446 RMS= 0.82832E-03 Markov E=    -416.3040094     t=   820040.9
Qu     201621 E=     -414.3123422004 steps=  837 RMS= 0.82428E-03 Markov E=    -416.3040094     t=   820044.6
Qu     201622 E=     -411.8865022171 steps=  455 RMS= 0.94142E-03 Markov E=    -416.3040094     t=   820046.1
Qu     201623 E=     3299.5269480890 steps=  984 RMS= 0.44695E-03 Markov E=    -416.3040094     t=   820050.5
Qu     201624 E=     -402.4067211569 steps=  479 RMS= 0.85490E-03 Markov E=    -416.3040094     t=   820052.2
Qu     201625 E=     -410.8076680856 steps=  697 RMS= 0.80424E-03 Markov E=    -416.3040094     t=   820055.1
Qu     201626 E=     -415.1510741271 steps=  326 RMS= 0.96830E-03 Markov E=    -416.3040094     t=   820056.0
Qu     201627 E=     -394.7863131182 steps=  503 RMS= 0.88196E-03 Markov E=    -416.3040094     t=   820057.7
Qu     201628 E=     -386.2183176321 steps=  583 RMS= 0.93325E-03 Markov E=    -416.3040094     t=   820059.9
Qu     201629 E=     -415.1510757867 steps=  375 RMS= 0.86378E-03 Markov E=    -416.3040094     t=   820061.0
Qu     201630 E=     -411.0718879344 steps=  893 RMS= 0.77291E-03 Markov E=    -416.3040094     t=   820065.0
Qu     201631 E=     -406.5106651706 steps=  427 RMS= 0.97127E-03 Markov E=    -416.3040094     t=   820066.3
Qu     201632 E=     -407.4799637673 steps=  505 RMS= 0.92691E-03 Markov E=    -416.3040094     t=   820068.1
Qu     201633 E=     -411.0950407118 steps=  465 RMS= 0.86279E-03 Markov E=    -416.3040094     t=   820069.7
Qu     201634 E=     -415.7379006709 steps=  370 RMS= 0.93834E-03 Markov E=    -416.3040094     t=   820070.8
Qu     201635 E=     -413.9443484142 steps=  354 RMS= 0.89859E-03 Markov E=    -415.7379007     t=   820071.8
Qu     201636 E=     -392.1285924561 steps=  510 RMS= 0.86604E-03 Markov E=    -415.7379007     t=   820073.6
Qu     201637 E=     -413.1107129346 steps=  720 RMS= 0.92618E-03 Markov E=    -415.7379007     t=   820076.6
Qu     201638 E=     -393.1938153604 steps=  763 RMS= 0.65214E-03 Markov E=    -415.7379007     t=   820079.7
Qu     201639 E=     -414.6882306902 steps=  473 RMS= 0.96721E-03 Markov E=    -415.7379007     t=   820081.3
Qu     201640 E=     -404.7026701084 steps=  477 RMS= 0.94403E-03 Markov E=    -415.7379007     t=   820083.0
Qu     201641 E=     -412.3381395108 steps=  439 RMS= 0.83482E-03 Markov E=    -415.7379007     t=   820084.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201642  did not converge
Qu     201642 E=   407349.7705504941 steps= 4149 RMS= 0.10320E-01 Markov E=    -415.7379007     t=   820107.6
Qu     201643 E=     -410.0665025306 steps=  376 RMS= 0.98908E-03 Markov E=    -415.7379007     t=   820108.7
Qu     201644 E=     -409.0960643032 steps=  388 RMS= 0.95839E-03 Markov E=    -415.7379007     t=   820109.8
Qu     201645 E=     -412.3381230662 steps=  411 RMS= 0.90211E-03 Markov E=    -415.7379007     t=   820111.1
Qu     201646 E=     -398.6530491318 steps=  553 RMS= 0.99715E-03 Markov E=    -415.7379007     t=   820113.1
Qu     201647 E=     -412.9903835905 steps=  367 RMS= 0.97517E-03 Markov E=    -415.7379007     t=   820114.2
Qu     201648 E=     -413.5753700966 steps=  636 RMS= 0.97156E-03 Markov E=    -415.7379007     t=   820116.7
Qu     201649 E=     -412.3381442601 steps=  589 RMS= 0.92140E-03 Markov E=    -413.5753701     t=   820118.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201650  did not converge
Qu     201650 E=   563069.9363366528 steps= 6133 RMS= 0.10613E-01 Markov E=    -413.5753701     t=   820153.5
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     201651 E=     -395.4711741578 steps=  479 RMS= 0.95766E-03 Markov E=    -413.5753701     t=   820155.0
Qu     201652 E=     -407.3339926964 steps=  467 RMS= 0.86704E-03 Markov E=    -413.5753701     t=   820156.6
Qu     201653 E=     -409.8778873330 steps=  781 RMS= 0.98018E-03 Markov E=    -413.5753701     t=   820159.8
Qu     201654 E=     -379.7115542979 steps=  864 RMS= 0.94206E-03 Markov E=    -413.5753701     t=   820163.3
Qu     201655 E=     -413.5079039102 steps=  336 RMS= 0.98730E-03 Markov E=    -413.5753701     t=   820164.3
Qu     201656 E=     -412.4546782012 steps=  383 RMS= 0.98709E-03 Markov E=    -413.5079039     t=   820165.4
Qu     201657 E=     -413.5078664969 steps=  349 RMS= 0.99638E-03 Markov E=    -413.5079039     t=   820166.4
Qu     201658 E=     -413.5067040990 steps=  514 RMS= 0.93825E-03 Markov E=    -413.5078665     t=   820168.2
Qu     201659 E=     -403.3500659675 steps=  608 RMS= 0.94701E-03 Markov E=    -413.5067041     t=   820170.5
Qu     201660 E=     -405.4933565650 steps=  692 RMS= 0.86675E-03 Markov E=    -413.5067041     t=   820173.4
Qu     201661 E=     -414.0292328909 steps=  642 RMS= 0.72130E-03 Markov E=    -413.5067041     t=   820176.0
Qu     201662 E=     -402.7870518281 steps=  647 RMS= 0.97353E-03 Markov E=    -414.0292329     t=   820178.6
Qu     201663 E=     -410.4939073467 steps=  420 RMS= 0.95519E-03 Markov E=    -414.0292329     t=   820179.9
Qu     201664 E=     -394.4475412772 steps=  734 RMS= 0.50048E-03 Markov E=    -410.4939073     t=   820182.9
Qu     201665 E=     -402.4691119679 steps=  703 RMS= 0.69945E-03 Markov E=    -410.4939073     t=   820185.7
Qu     201666 E=     -412.4546618044 steps=  441 RMS= 0.99660E-03 Markov E=    -410.4939073     t=   820187.2
Qu     201667 E=     -414.0268343669 steps=  450 RMS= 0.93664E-03 Markov E=    -412.4546618     t=   820188.6
Qu     201668 E=     -395.8162074692 steps=  674 RMS= 0.74574E-03 Markov E=    -414.0268344     t=   820191.3
WARNING - Quench  201669  did not converge
Qu     201669 E=   940230.4630661431 steps=10000 RMS= 0.37138E-01 Markov E=    -414.0268344     t=   820248.5
Qu     201670 E=     -372.4332029688 steps=  735 RMS= 0.89077E-03 Markov E=    -414.0268344     t=   820251.5
Qu     201671 E=     -414.7685239516 steps=  597 RMS= 0.96596E-03 Markov E=    -414.0268344     t=   820253.8
Qu     201672 E=     -393.4583453843 steps=  620 RMS= 0.78357E-03 Markov E=    -414.7685240     t=   820256.2
Qu     201673 E=     -412.7010451880 steps=  458 RMS= 0.90239E-03 Markov E=    -414.7685240     t=   820257.6
Qu     201674 E=     -414.7685083599 steps=  453 RMS= 0.89479E-03 Markov E=    -414.7685240     t=   820259.1
Qu     201675 E=     -405.6516975835 steps=  636 RMS= 0.57116E-03 Markov E=    -414.7685084     t=   820261.6
Qu     201676 E=     -405.3756497343 steps=  481 RMS= 0.90807E-03 Markov E=    -414.7685084     t=   820263.3
Qu     201677 E=     -414.7684558723 steps=  336 RMS= 0.94782E-03 Markov E=    -414.7685084     t=   820264.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201678  did not converge
Qu     201678 E=   557864.8157927438 steps= 3242 RMS= 0.92207E-02 Markov E=    -414.7684559     t=   820282.4
Qu     201679 E=     -414.7685281877 steps=  431 RMS= 0.98732E-03 Markov E=    -414.7684559     t=   820283.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201680  did not converge
Qu     201680 E=     -409.9280867589 steps=  985 RMS= 0.76751E-02 Markov E=    -414.7685282     t=   820288.5
Qu     201681 E=     -414.7685217455 steps=  434 RMS= 0.83658E-03 Markov E=    -414.7685282     t=   820289.9
Qu     201682 E=     -414.7692236336 steps=  481 RMS= 0.94190E-03 Markov E=    -414.7685217     t=   820291.5
Qu     201683 E=     -407.9421910558 steps=  805 RMS= 0.86110E-03 Markov E=    -414.7692236     t=   820294.9
Qu     201684 E=     -409.8507787672 steps=  492 RMS= 0.87419E-03 Markov E=    -414.7692236     t=   820296.6
Qu     201685 E=     2096.3415756760 steps=  494 RMS= 0.94154E-03 Markov E=    -414.7692236     t=   820298.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201686  did not converge
Qu     201686 E=   413668.3664741884 steps= 6743 RMS= 0.27657E-02 Markov E=    -414.7692236     t=   820335.7
Qu     201687 E=     -395.3411009364 steps=  435 RMS= 0.91199E-03 Markov E=    -414.7692236     t=   820337.1
Qu     201688 E=     -414.7685116537 steps=  409 RMS= 0.96144E-03 Markov E=    -414.7692236     t=   820338.3
Qu     201689 E=     -409.6843755901 steps=  439 RMS= 0.99674E-03 Markov E=    -414.7685117     t=   820339.7
Qu     201690 E=     2124.2317509694 steps=  770 RMS= 0.72520E-03 Markov E=    -414.7685117     t=   820342.8
Qu     201691 E=     -414.7685227431 steps=  372 RMS= 0.78950E-03 Markov E=    -414.7685117     t=   820343.9
Qu     201692 E=     -414.7685106355 steps=  334 RMS= 0.97914E-03 Markov E=    -414.7685227     t=   820344.8
Qu     201693 E=     -382.9260729912 steps=  621 RMS= 0.95183E-03 Markov E=    -414.7685106     t=   820347.2
Qu     201694 E=     -409.8507737120 steps=  357 RMS= 0.86857E-03 Markov E=    -414.7685106     t=   820348.2
Qu     201695 E=     -375.9548442964 steps=  898 RMS= 0.88688E-03 Markov E=    -414.7685106     t=   820352.0
Qu     201696 E=     -398.1799665948 steps=  472 RMS= 0.96011E-03 Markov E=    -414.7685106     t=   820353.6
Qu     201697 E=     -413.3884210004 steps=  469 RMS= 0.82529E-03 Markov E=    -414.7685106     t=   820355.1
Qu     201698 E=     -410.4126547552 steps=  486 RMS= 0.99285E-03 Markov E=    -414.7685106     t=   820356.8
Qu     201699 E=     -403.6136053301 steps=  698 RMS= 0.96552E-03 Markov E=    -414.7685106     t=   820359.6
Qu     201700 E=     -413.2444138404 steps=  855 RMS= 0.79773E-03 Markov E=    -414.7685106     t=   820363.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     201701 E=     -400.5829186860 steps=  837 RMS= 0.97563E-03 Markov E=    -413.2444138     t=   820366.9
Qu     201702 E=     -409.2318246331 steps=  473 RMS= 0.92409E-03 Markov E=    -413.2444138     t=   820368.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201703  did not converge
Qu     201703 E=   557943.8291778425 steps= 7794 RMS= 0.14425E-01 Markov E=    -413.2444138     t=   820411.4
Qu     201704 E=     -413.1333980496 steps=  515 RMS= 0.96707E-03 Markov E=    -413.2444138     t=   820413.3
Qu     201705 E=     -391.2166495500 steps=  511 RMS= 0.90174E-03 Markov E=    -413.1333980     t=   820415.1
Qu     201706 E=     -413.2443860757 steps=  508 RMS= 0.99145E-03 Markov E=    -413.1333980     t=   820416.9
Qu     201707 E=     -409.0008613888 steps=  478 RMS= 0.90423E-03 Markov E=    -413.2443861     t=   820418.5
Qu     201708 E=     -413.2444022091 steps=  430 RMS= 0.79230E-03 Markov E=    -413.2443861     t=   820419.9
Qu     201709 E=     -388.2770027637 steps=  488 RMS= 0.79265E-03 Markov E=    -413.2444022     t=   820421.5
Qu     201710 E=     -415.3385354681 steps=  611 RMS= 0.96668E-03 Markov E=    -413.2444022     t=   820423.8
Qu     201711 E=     -396.1981926825 steps=  732 RMS= 0.91108E-03 Markov E=    -415.3385355     t=   820426.9
Qu     201712 E=     -391.0021794835 steps=  462 RMS= 0.93843E-03 Markov E=    -415.3385355     t=   820428.4
Qu     201713 E=     -400.5545020421 steps=  442 RMS= 0.93309E-03 Markov E=    -415.3385355     t=   820429.8
Qu     201714 E=     -389.4350581524 steps=  475 RMS= 0.87879E-03 Markov E=    -415.3385355     t=   820431.4
Qu     201715 E=     -401.0695671060 steps=  793 RMS= 0.91707E-03 Markov E=    -415.3385355     t=   820434.8
Qu     201716 E=     -405.9670480398 steps=  458 RMS= 0.96707E-03 Markov E=    -415.3385355     t=   820436.4
Qu     201717 E=     -414.4795374788 steps= 1034 RMS= 0.76503E-03 Markov E=    -415.3385355     t=   820441.2
Qu     201718 E=     -418.3521730248 steps=  528 RMS= 0.83242E-03 Markov E=    -414.4795375     t=   820443.0
Qu     201719 E=     -397.4309517222 steps=  797 RMS= 0.94580E-03 Markov E=    -418.3521730     t=   820445.8
Qu     201720 E=     2966.6377042864 steps=  551 RMS= 0.91560E-03 Markov E=    -418.3521730     t=   820447.6
Qu     201721 E=     3298.2382882899 steps=  674 RMS= 0.95376E-03 Markov E=    -418.3521730     t=   820449.8
Qu     201722 E=     -414.3373520874 steps=  360 RMS= 0.97529E-03 Markov E=    -418.3521730     t=   820450.8
Qu     201723 E=     -391.2938811901 steps=  379 RMS= 0.98505E-03 Markov E=    -418.3521730     t=   820451.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201724  did not converge
Qu     201724 E=   557864.2929273316 steps= 3961 RMS= 0.11306E-01 Markov E=    -418.3521730     t=   820469.3
Qu     201725 E=     -418.3521669838 steps=  409 RMS= 0.91154E-03 Markov E=    -418.3521730     t=   820470.5
Qu     201726 E=     -404.9656281298 steps=  572 RMS= 0.99223E-03 Markov E=    -418.3521670     t=   820472.3
Qu     201727 E=     3301.2454595773 steps=  751 RMS= 0.99217E-03 Markov E=    -418.3521670     t=   820474.9
Qu     201728 E=     -418.3521624313 steps=  363 RMS= 0.98219E-03 Markov E=    -418.3521670     t=   820475.8
Qu     201729 E=     2083.1129710902 steps=  450 RMS= 0.92318E-03 Markov E=    -418.3521624     t=   820477.1
Qu     201730 E=     -391.3897351640 steps=  678 RMS= 0.77439E-03 Markov E=    -418.3521624     t=   820479.3
Qu     201731 E=     -402.5670091815 steps=  463 RMS= 0.93679E-03 Markov E=    -418.3521624     t=   820480.7
Qu     201732 E=     -418.3521806209 steps=  293 RMS= 0.61801E-03 Markov E=    -418.3521624     t=   820481.4
Qu     201733 E=     -413.4686544993 steps=  816 RMS= 0.92847E-03 Markov E=    -418.3521806     t=   820484.3
Qu     201734 E=     -414.7685106622 steps=  496 RMS= 0.96788E-03 Markov E=    -418.3521806     t=   820485.8
Qu     201735 E=     -386.5015219228 steps=  695 RMS= 0.98099E-03 Markov E=    -418.3521806     t=   820488.0
Qu     201736 E=     -414.7766327853 steps=  502 RMS= 0.92139E-03 Markov E=    -418.3521806     t=   820489.5
Qu     201737 E=     -413.5659068938 steps=  498 RMS= 0.94762E-03 Markov E=    -418.3521806     t=   820491.0
Qu     201738 E=     -401.8097314752 steps=  700 RMS= 0.99507E-03 Markov E=    -418.3521806     t=   820493.4
Qu     201739 E=     -403.7569700132 steps=  412 RMS= 0.87613E-03 Markov E=    -418.3521806     t=   820494.6
Qu     201740 E=     -409.0872930159 steps=  330 RMS= 0.89955E-03 Markov E=    -418.3521806     t=   820495.4
Qu     201741 E=     -413.6612038995 steps=  573 RMS= 0.74873E-03 Markov E=    -418.3521806     t=   820497.2
Qu     201742 E=     -405.6444435130 steps=  486 RMS= 0.98504E-03 Markov E=    -418.3521806     t=   820498.6
Qu     201743 E=     -413.1129259451 steps=  551 RMS= 0.99260E-03 Markov E=    -418.3521806     t=   820500.4
Qu     201744 E=     -415.0985620763 steps=  487 RMS= 0.89240E-03 Markov E=    -418.3521806     t=   820501.8
Qu     201745 E=     -405.6460949853 steps=  706 RMS= 0.92053E-03 Markov E=    -418.3521806     t=   820504.2
Qu     201746 E=     -397.9389100120 steps=  518 RMS= 0.89053E-03 Markov E=    -418.3521806     t=   820505.7
Qu     201747 E=     -413.8077881847 steps=  635 RMS= 0.95634E-03 Markov E=    -418.3521806     t=   820507.7
Qu     201748 E=     -407.8913718941 steps=  441 RMS= 0.97763E-03 Markov E=    -418.3521806     t=   820509.0
Qu     201749 E=     -411.5360236890 steps=  482 RMS= 0.94233E-03 Markov E=    -418.3521806     t=   820510.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201750  did not converge
Qu     201750 E=   557868.2629896417 steps= 4670 RMS= 0.11208E-01 Markov E=    -418.3521806     t=   820530.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201751  did not converge
Qu     201751 E=   557939.0283886625 steps= 6255 RMS= 0.22826E-01 Markov E=    -418.3521806     t=   820558.0
Qu     201752 E=     -418.3521676636 steps=  351 RMS= 0.96628E-03 Markov E=    -418.3521806     t=   820558.9
Qu     201753 E=     -411.1007939635 steps=  992 RMS= 0.89041E-03 Markov E=    -418.3521677     t=   820562.6
Qu     201754 E=     -418.3521791777 steps=  307 RMS= 0.77914E-03 Markov E=    -418.3521677     t=   820563.3
Qu     201755 E=     -414.3373659003 steps=  395 RMS= 0.85768E-03 Markov E=    -418.3521792     t=   820564.4
Qu     201756 E=     -395.8884487492 steps=  546 RMS= 0.87803E-03 Markov E=    -414.3373659     t=   820566.1
Qu     201757 E=     -391.8602074904 steps=  867 RMS= 0.84331E-03 Markov E=    -414.3373659     t=   820569.1
Qu     201758 E=     -410.6860620211 steps=  729 RMS= 0.72682E-03 Markov E=    -414.3373659     t=   820571.6
Qu     201759 E=     -403.5621584823 steps=  686 RMS= 0.85819E-03 Markov E=    -414.3373659     t=   820573.9
Qu     201760 E=     -418.3521740362 steps=  369 RMS= 0.85531E-03 Markov E=    -414.3373659     t=   820574.9
Qu     201761 E=     -395.4921067387 steps=  722 RMS= 0.82055E-03 Markov E=    -418.3521740     t=   820577.4
Qu     201762 E=     -408.3617690650 steps=  598 RMS= 0.99968E-03 Markov E=    -418.3521740     t=   820579.3
Qu     201763 E=     -407.4780462576 steps=  883 RMS= 0.91669E-03 Markov E=    -418.3521740     t=   820582.4
Qu     201764 E=     -378.9179809583 steps=  570 RMS= 0.96439E-03 Markov E=    -418.3521740     t=   820584.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201765  did not converge
Qu     201765 E=   602786.6353465279 steps= 8190 RMS= 0.30559E-01 Markov E=    -418.3521740     t=   820621.0
Qu     201766 E=     -409.0457268009 steps=  711 RMS= 0.98430E-03 Markov E=    -418.3521740     t=   820623.4
Qu     201767 E=     -414.7685260964 steps=  483 RMS= 0.85700E-03 Markov E=    -418.3521740     t=   820624.9
Qu     201768 E=     -401.4978914647 steps=  742 RMS= 0.94300E-03 Markov E=    -418.3521740     t=   820627.4
Qu     201769 E=     2079.4774799265 steps=  507 RMS= 0.94363E-03 Markov E=    -418.3521740     t=   820628.9
Qu     201770 E=     -397.3900538493 steps=  759 RMS= 0.70855E-03 Markov E=    -418.3521740     t=   820631.4
Qu     201771 E=     -391.9819382057 steps=  709 RMS= 0.88216E-03 Markov E=    -418.3521740     t=   820633.7
Qu     201772 E=     -394.2194270142 steps=  692 RMS= 0.99641E-03 Markov E=    -418.3521740     t=   820636.0
Qu     201773 E=     -414.3293206042 steps=  734 RMS= 0.91991E-03 Markov E=    -418.3521740     t=   820638.5
Qu     201774 E=     -410.1045141345 steps=  480 RMS= 0.97705E-03 Markov E=    -418.3521740     t=   820640.0
WARNING - Quench  201775  did not converge
Qu     201775 E=   414818.3470960569 steps=10000 RMS= 0.42827     Markov E=    -418.3521740     t=   820684.4
Qu     201776 E=     -418.3521658189 steps=  362 RMS= 0.97413E-03 Markov E=    -418.3521740     t=   820685.3
Qu     201777 E=     -416.5006199345 steps=  575 RMS= 0.87083E-03 Markov E=    -418.3521658     t=   820687.2
Qu     201778 E=   147706.9337049497 steps= 5130 RMS= 0.71491E-03 Markov E=    -418.3521658     t=   820709.2
Qu     201779 E=     -400.9068648419 steps=  988 RMS= 0.98491E-03 Markov E=    -418.3521658     t=   820712.8
Qu     201780 E=     -418.3521774555 steps=  328 RMS= 0.79791E-03 Markov E=    -418.3521658     t=   820713.6
Qu     201781 E=     -418.3521820074 steps=  353 RMS= 0.89360E-03 Markov E=    -418.3521775     t=   820714.6
Qu     201782 E=     -416.3322047341 steps=  421 RMS= 0.84966E-03 Markov E=    -418.3521820     t=   820715.7
Qu     201783 E=     -393.9508545697 steps=  497 RMS= 0.97487E-03 Markov E=    -418.3521820     t=   820717.2
Qu     201784 E=     -394.6109089429 steps=  603 RMS= 0.93945E-03 Markov E=    -418.3521820     t=   820719.1
Qu     201785 E=     -409.2879853317 steps=  468 RMS= 0.95303E-03 Markov E=    -418.3521820     t=   820720.5
Qu     201786 E=     -378.4816339023 steps= 1076 RMS= 0.87334E-03 Markov E=    -418.3521820     t=   820724.4
Qu     201787 E=     -418.3521671568 steps=  310 RMS= 0.83071E-03 Markov E=    -418.3521820     t=   820725.2
Qu     201788 E=     -418.1833215437 steps=  382 RMS= 0.84549E-03 Markov E=    -418.3521672     t=   820726.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201789  did not converge
Qu     201789 E=   557868.9008797769 steps= 6287 RMS= 0.75648E-02 Markov E=    -418.1833215     t=   820754.2
Qu     201790 E=     -418.1833203124 steps=  371 RMS= 0.98362E-03 Markov E=    -418.1833215     t=   820755.1
Qu     201791 E=     -398.3460678346 steps=  507 RMS= 0.73614E-03 Markov E=    -418.1833203     t=   820756.6
Qu     201792 E=     -395.2626318339 steps=  787 RMS= 0.89260E-03 Markov E=    -418.1833203     t=   820759.4
Qu     201793 E=     -391.3497094191 steps=  573 RMS= 0.94529E-03 Markov E=    -418.1833203     t=   820761.1
Qu     201794 E=     -411.0280289802 steps=  528 RMS= 0.93169E-03 Markov E=    -418.1833203     t=   820762.8
Qu     201795 E=     -415.6976357470 steps=  758 RMS= 0.95875E-03 Markov E=    -418.1833203     t=   820765.5
Qu     201796 E=     -415.6976393240 steps=  428 RMS= 0.64098E-03 Markov E=    -415.6976357     t=   820766.7
Qu     201797 E=     -415.6976452996 steps=  475 RMS= 0.86090E-03 Markov E=    -415.6976393     t=   820768.2
Qu     201798 E=     -395.1339321935 steps=  460 RMS= 0.96984E-03 Markov E=    -415.6976453     t=   820769.4
Qu     201799 E=     -408.3154311349 steps=  346 RMS= 0.89650E-03 Markov E=    -415.6976453     t=   820770.4
Qu     201800 E=     -397.9198075476 steps=  671 RMS= 0.96549E-03 Markov E=    -415.6976453     t=   820772.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     201801 E=     -405.0658892189 steps=  538 RMS= 0.99633E-03 Markov E=    -415.6976453     t=   820774.3
Qu     201802 E=     -401.6020600480 steps=  630 RMS= 0.99239E-03 Markov E=    -415.6976453     t=   820776.3
Qu     201803 E=     -402.0816968954 steps=  457 RMS= 0.79036E-03 Markov E=    -415.6976453     t=   820777.7
Qu     201804 E=     -394.5901209724 steps=  670 RMS= 0.92293E-03 Markov E=    -415.6976453     t=   820779.9
Qu     201805 E=     -401.5881067262 steps=  510 RMS= 0.99955E-03 Markov E=    -415.6976453     t=   820781.4
Qu     201806 E=     -415.6976157311 steps=  279 RMS= 0.87556E-03 Markov E=    -415.6976453     t=   820782.1
Qu     201807 E=     -399.1648516712 steps=  908 RMS= 0.83965E-03 Markov E=    -415.6976157     t=   820785.3
Qu     201808 E=     -381.9795199282 steps=  753 RMS= 0.97840E-03 Markov E=    -415.6976157     t=   820787.9
Qu     201809 E=     -409.1856348927 steps=  412 RMS= 0.82123E-03 Markov E=    -415.6976157     t=   820789.1
Qu     201810 E=     -411.7605963568 steps=  432 RMS= 0.78489E-03 Markov E=    -415.6976157     t=   820790.3
Qu     201811 E=     -412.2178887333 steps=  418 RMS= 0.78846E-03 Markov E=    -415.6976157     t=   820791.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201812  did not converge
Qu     201812 E=   400980.6981611743 steps= 6552 RMS= 0.39597E-02 Markov E=    -415.6976157     t=   820820.5
Qu     201813 E=     -412.4109510561 steps=  457 RMS= 0.98633E-03 Markov E=    -415.6976157     t=   820821.8
Qu     201814 E=     -407.3269784760 steps=  331 RMS= 0.81802E-03 Markov E=    -415.6976157     t=   820822.7
Qu     201815 E=     -395.1704605750 steps=  439 RMS= 0.88638E-03 Markov E=    -415.6976157     t=   820824.0
Qu     201816 E=     -410.9672802441 steps=  419 RMS= 0.87950E-03 Markov E=    -415.6976157     t=   820825.1
Qu     201817 E=     -397.4466151084 steps=  665 RMS= 0.91836E-03 Markov E=    -415.6976157     t=   820827.3
Qu     201818 E=     -374.2193474597 steps=  680 RMS= 0.92657E-03 Markov E=    -415.6976157     t=   820829.6
Qu     201819 E=     -392.2463090433 steps=  426 RMS= 0.95125E-03 Markov E=    -415.6976157     t=   820830.8
Qu     201820 E=     -382.1866937989 steps=  546 RMS= 0.91911E-03 Markov E=    -415.6976157     t=   820832.5
Qu     201821 E=     -412.2983784369 steps=  348 RMS= 0.94343E-03 Markov E=    -415.6976157     t=   820833.4
Qu     201822 E=     -404.3044227997 steps=  492 RMS= 0.97986E-03 Markov E=    -415.6976157     t=   820834.9
WARNING - Quench  201823  did not converge
Qu     201823 E=   388522.3534978884 steps=10000 RMS= 0.88561E-01 Markov E=    -415.6976157     t=   820879.1
Qu     201824 E=     -416.4254670532 steps=  329 RMS= 0.85994E-03 Markov E=    -415.6976157     t=   820879.9
Qu     201825 E=     -406.3133804460 steps=  367 RMS= 0.96854E-03 Markov E=    -416.4254671     t=   820880.9
Qu     201826 E=     -398.1602226393 steps=  659 RMS= 0.79270E-03 Markov E=    -416.4254671     t=   820883.1
Qu     201827 E=     -404.1069423121 steps=  767 RMS= 0.90765E-03 Markov E=    -416.4254671     t=   820885.8
Qu     201828 E=     -404.1069258391 steps=  755 RMS= 0.86618E-03 Markov E=    -416.4254671     t=   820888.5
Qu     201829 E=     -408.1458386337 steps=  808 RMS= 0.85131E-03 Markov E=    -416.4254671     t=   820891.2
Qu     201830 E=     -416.4254744628 steps=  311 RMS= 0.97142E-03 Markov E=    -416.4254671     t=   820892.0
Qu     201831 E=     -387.4766498005 steps=  655 RMS= 0.95134E-03 Markov E=    -416.4254745     t=   820894.3
Qu     201832 E=     -405.1448466664 steps=  472 RMS= 0.99726E-03 Markov E=    -416.4254745     t=   820895.7
Qu     201833 E=     -400.4339682884 steps=  581 RMS= 0.96035E-03 Markov E=    -416.4254745     t=   820897.5
Qu     201834 E=     -411.3739578066 steps=  771 RMS= 0.81468E-03 Markov E=    -416.4254745     t=   820900.2
Qu     201835 E=     -395.8580976597 steps=  747 RMS= 0.97465E-03 Markov E=    -416.4254745     t=   820902.8
Qu     201836 E=     -384.9039419903 steps=  531 RMS= 0.92772E-03 Markov E=    -416.4254745     t=   820904.5
Qu     201837 E=     -416.4255020937 steps=  534 RMS= 0.93538E-03 Markov E=    -416.4254745     t=   820906.2
Qu     201838 E=     -407.9463809118 steps=  484 RMS= 0.87731E-03 Markov E=    -416.4255021     t=   820907.6
Qu     201839 E=     -395.9321203240 steps=  975 RMS= 0.89247E-03 Markov E=    -416.4255021     t=   820911.1
Qu     201840 E=     -416.4273109653 steps=  653 RMS= 0.86057E-03 Markov E=    -416.4255021     t=   820913.3
Qu     201841 E=     -406.5552747119 steps=  404 RMS= 0.99713E-03 Markov E=    -416.4273110     t=   820914.4
Qu     201842 E=     -396.4318887163 steps=  899 RMS= 0.92891E-03 Markov E=    -416.4273110     t=   820917.7
Qu     201843 E=     -402.0970022874 steps=  362 RMS= 0.91483E-03 Markov E=    -416.4273110     t=   820918.7
Qu     201844 E=     -392.0845692828 steps=  836 RMS= 0.59590E-03 Markov E=    -416.4273110     t=   820921.5
Qu     201845 E=     -415.5045299549 steps=  342 RMS= 0.86635E-03 Markov E=    -416.4273110     t=   820922.4
Qu     201846 E=     -411.6923043253 steps=  405 RMS= 0.68415E-03 Markov E=    -416.4273110     t=   820923.6
Qu     201847 E=     -396.3461206163 steps=  403 RMS= 0.97592E-03 Markov E=    -416.4273110     t=   820924.6
Qu     201848 E=     3264.3734483306 steps=  495 RMS= 0.95488E-03 Markov E=    -416.4273110     t=   820926.1
Qu     201849 E=     -401.1558357970 steps=  817 RMS= 0.96141E-03 Markov E=    -416.4273110     t=   820929.2
Qu     201850 E=     -416.4254476868 steps=  331 RMS= 0.96587E-03 Markov E=    -416.4273110     t=   820930.0
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     201851 E=     -412.9383860008 steps=  362 RMS= 0.90467E-03 Markov E=    -416.4254477     t=   820931.0
Qu     201852 E=     -394.0085703773 steps=  526 RMS= 0.96841E-03 Markov E=    -416.4254477     t=   820932.6
Qu     201853 E=     -416.4254758350 steps=  314 RMS= 0.62660E-03 Markov E=    -416.4254477     t=   820933.4
Qu     201854 E=     -409.1625675997 steps=  560 RMS= 0.73625E-03 Markov E=    -416.4254758     t=   820935.2
Qu     201855 E=     -412.9383502580 steps=  321 RMS= 0.88627E-03 Markov E=    -416.4254758     t=   820936.0
Qu     201856 E=     -418.5159697949 steps=  433 RMS= 0.94159E-03 Markov E=    -416.4254758     t=   820937.3
Qu     201857 E=     -407.0256443167 steps=  330 RMS= 0.99447E-03 Markov E=    -418.5159698     t=   820938.1
Qu     201858 E=     -397.7247873261 steps=  522 RMS= 0.93750E-03 Markov E=    -418.5159698     t=   820939.7
Qu     201859 E=     -404.7602670097 steps=  734 RMS= 0.81940E-03 Markov E=    -418.5159698     t=   820942.2
Qu     201860 E=     -417.3379351914 steps=  621 RMS= 0.98348E-03 Markov E=    -418.5159698     t=   820944.3
Qu     201861 E=     -406.4825876395 steps=  385 RMS= 0.90890E-03 Markov E=    -417.3379352     t=   820945.4
Qu     201862 E=     -417.3379477405 steps=  426 RMS= 0.64800E-03 Markov E=    -417.3379352     t=   820946.6
Qu     201863 E=     -400.8948552170 steps=  706 RMS= 0.97830E-03 Markov E=    -417.3379477     t=   820949.0
Qu     201864 E=     -417.3527294646 steps=  587 RMS= 0.99332E-03 Markov E=    -417.3379477     t=   820950.9
Qu     201865 E=     2077.1369282257 steps=  454 RMS= 0.88942E-03 Markov E=    -417.3527295     t=   820952.2
Qu     201866 E=     -415.8149712429 steps=  439 RMS= 0.84838E-03 Markov E=    -417.3527295     t=   820953.5
Qu     201867 E=     2089.6215967983 steps=  608 RMS= 0.84896E-03 Markov E=    -417.3527295     t=   820955.5
Qu     201868 E=     -416.0956054222 steps=  329 RMS= 0.84900E-03 Markov E=    -417.3527295     t=   820956.3
Qu     201869 E=     -389.2407584991 steps=  932 RMS= 0.86311E-03 Markov E=    -416.0956054     t=   820959.7
Qu     201870 E=     -417.3379355080 steps=  370 RMS= 0.87593E-03 Markov E=    -416.0956054     t=   820960.7
Qu     201871 E=     -417.3379303592 steps=  408 RMS= 0.85758E-03 Markov E=    -417.3379355     t=   820961.9
Qu     201872 E=     3300.4653461289 steps=  734 RMS= 0.84769E-03 Markov E=    -417.3379304     t=   820964.4
Qu     201873 E=     -416.0956232296 steps=  527 RMS= 0.83019E-03 Markov E=    -417.3379304     t=   820966.1
Qu     201874 E=     2080.0983601071 steps=  617 RMS= 0.94206E-03 Markov E=    -416.0956232     t=   820968.1
Qu     201875 E=     -411.8770837060 steps=  678 RMS= 0.82338E-03 Markov E=    -416.0956232     t=   820970.4
Qu     201876 E=     -417.3379451049 steps=  440 RMS= 0.86136E-03 Markov E=    -416.0956232     t=   820971.7
Qu     201877 E=     -392.9361543629 steps=  491 RMS= 0.84151E-03 Markov E=    -417.3379451     t=   820973.2
Qu     201878 E=     -417.3378838654 steps=  379 RMS= 0.94963E-03 Markov E=    -417.3379451     t=   820974.2
Qu     201879 E=     -416.1028030260 steps=  482 RMS= 0.85790E-03 Markov E=    -417.3378839     t=   820975.6
Qu     201880 E=     -417.3393035042 steps=  664 RMS= 0.98355E-03 Markov E=    -417.3378839     t=   820977.8
Qu     201881 E=     -417.3379483181 steps=  476 RMS= 0.57865E-03 Markov E=    -417.3393035     t=   820979.3
Qu     201882 E=     -417.3379303011 steps=  414 RMS= 0.99225E-03 Markov E=    -417.3379483     t=   820980.4
WARNING - Quench  201883  did not converge
Qu     201883 E=  1027426.1136343470 steps=10000 RMS=  6.8331     Markov E=    -417.3379303     t=   821024.9
Qu     201884 E=     -407.7689466430 steps= 1280 RMS= 0.89220E-03 Markov E=    -417.3379303     t=   821029.7
Qu     201885 E=     -418.2857636775 steps=  524 RMS= 0.91419E-03 Markov E=    -417.3379303     t=   821031.3
Qu     201886 E=     -420.2669167903 steps=  476 RMS= 0.80694E-03 Markov E=    -418.2857637     t=   821032.7
Qu     201887 E=     2077.5887598750 steps=  702 RMS= 0.90027E-03 Markov E=    -420.2669168     t=   821035.1
Qu     201888 E=     -397.9506491096 steps=  987 RMS= 0.97859E-03 Markov E=    -420.2669168     t=   821038.7
Qu     201889 E=     -420.2668690659 steps=  414 RMS= 0.91015E-03 Markov E=    -420.2669168     t=   821039.8
WARNING - Quench  201890  did not converge
Qu     201890 E=   977532.7757376132 steps=10000 RMS= 0.38710E-01 Markov E=    -420.2668691     t=   821085.8
Qu     201891 E=     -396.2415482152 steps=  864 RMS= 0.96694E-03 Markov E=    -420.2668691     t=   821088.9
Qu     201892 E=     -392.6431298352 steps=  847 RMS= 0.77567E-03 Markov E=    -420.2668691     t=   821091.9
Qu     201893 E=     -420.2668606794 steps=  287 RMS= 0.93264E-03 Markov E=    -420.2668691     t=   821092.6
Qu     201894 E=     -414.1468062261 steps=  617 RMS= 0.91614E-03 Markov E=    -420.2668607     t=   821094.6
Qu     201895 E=     -420.2668547198 steps=  312 RMS= 0.95598E-03 Markov E=    -420.2668607     t=   821095.4
Qu     201896 E=     -392.0311673465 steps=  876 RMS= 0.82602E-03 Markov E=    -420.2668547     t=   821098.5
Qu     201897 E=     -415.8006877643 steps=  785 RMS= 0.81649E-03 Markov E=    -420.2668547     t=   821101.2
Qu     201898 E=     -400.2252385086 steps=  574 RMS= 0.74785E-03 Markov E=    -420.2668547     t=   821103.0
Qu     201899 E=     -420.2668564730 steps=  345 RMS= 0.77336E-03 Markov E=    -420.2668547     t=   821103.9
Qu     201900 E=     -393.2851543323 steps=  826 RMS= 0.94569E-03 Markov E=    -420.2668565     t=   821106.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     201901 E=     -406.4104061357 steps=  751 RMS= 0.81259E-03 Markov E=    -420.2668565     t=   821109.4
Qu     201902 E=     -417.0669779510 steps=  577 RMS= 0.83408E-03 Markov E=    -420.2668565     t=   821111.3
Qu     201903 E=     -398.5075847467 steps=  687 RMS= 0.68131E-03 Markov E=    -420.2668565     t=   821113.6
Qu     201904 E=     -420.2668531870 steps=  383 RMS= 0.91700E-03 Markov E=    -420.2668565     t=   821114.7
Qu     201905 E=     -419.8804819263 steps=  405 RMS= 0.97638E-03 Markov E=    -420.2668532     t=   821115.8
Qu     201906 E=     -397.9366129744 steps=  624 RMS= 0.89661E-03 Markov E=    -420.2668532     t=   821117.8
Qu     201907 E=     -401.2004330302 steps=  519 RMS= 0.94039E-03 Markov E=    -420.2668532     t=   821119.4
Qu     201908 E=     -420.2668470390 steps=  327 RMS= 0.97765E-03 Markov E=    -420.2668532     t=   821120.3
Qu     201909 E=     -415.3590994764 steps=  777 RMS= 0.90176E-03 Markov E=    -420.2668470     t=   821123.0
Qu     201910 E=     -409.5192821594 steps=  735 RMS= 0.96796E-03 Markov E=    -420.2668470     t=   821125.6
Qu     201911 E=     -409.4630864148 steps=  414 RMS= 0.66730E-03 Markov E=    -420.2668470     t=   821126.8
Qu     201912 E=     2081.8030033175 steps=  563 RMS= 0.77705E-03 Markov E=    -420.2668470     t=   821128.6
Qu     201913 E=     -394.3174920925 steps=  631 RMS= 0.87854E-03 Markov E=    -420.2668470     t=   821130.7
Qu     201914 E=     -417.0516552137 steps=  791 RMS= 0.78197E-03 Markov E=    -420.2668470     t=   821133.4
Qu     201915 E=     -411.9489476402 steps=  628 RMS= 0.87981E-03 Markov E=    -420.2668470     t=   821135.5
Qu     201916 E=     -402.9756009043 steps=  499 RMS= 0.90712E-03 Markov E=    -420.2668470     t=   821137.0
Qu     201917 E=     -409.3071196992 steps=  962 RMS= 0.91815E-03 Markov E=    -420.2668470     t=   821140.5
Qu     201918 E=     -420.2668589233 steps=  309 RMS= 0.88126E-03 Markov E=    -420.2668470     t=   821141.3
Qu     201919 E=     -415.3800298259 steps=  492 RMS= 0.84599E-03 Markov E=    -420.2668589     t=   821142.8
Qu     201920 E=     -410.7000784569 steps=  413 RMS= 0.82711E-03 Markov E=    -420.2668589     t=   821144.0
Qu     201921 E=     -416.9553669178 steps=  668 RMS= 0.85445E-03 Markov E=    -420.2668589     t=   821146.2
Qu     201922 E=     -405.3347128075 steps=  439 RMS= 0.96470E-03 Markov E=    -420.2668589     t=   821147.4
Qu     201923 E=     2099.1625513016 steps= 1116 RMS= 0.72163E-03 Markov E=    -420.2668589     t=   821151.7
Qu     201924 E=     -406.0535510896 steps=  946 RMS= 0.88318E-03 Markov E=    -420.2668589     t=   821155.1
Qu     201925 E=     -404.4265063524 steps=  435 RMS= 0.92880E-03 Markov E=    -420.2668589     t=   821156.4
Qu     201926 E=     -416.4840941782 steps=  390 RMS= 0.97123E-03 Markov E=    -420.2668589     t=   821157.4
Qu     201927 E=     -420.2668536577 steps=  299 RMS= 0.91476E-03 Markov E=    -420.2668589     t=   821158.2
Qu     201928 E=     -420.2668383341 steps=  320 RMS= 0.97999E-03 Markov E=    -420.2668537     t=   821159.0
Qu     201929 E=     -413.5164070369 steps=  792 RMS= 0.75935E-03 Markov E=    -420.2668383     t=   821161.8
Qu     201930 E=     -417.0669814548 steps=  384 RMS= 0.93504E-03 Markov E=    -420.2668383     t=   821162.8
Qu     201931 E=     -417.0669342665 steps=  345 RMS= 0.94087E-03 Markov E=    -417.0669815     t=   821163.7
Qu     201932 E=     -411.5875961714 steps=  479 RMS= 0.62801E-03 Markov E=    -417.0669343     t=   821165.2
Qu     201933 E=     3289.1747692402 steps=  890 RMS= 0.67297E-03 Markov E=    -417.0669343     t=   821168.4
Qu     201934 E=     -413.9412407781 steps=  478 RMS= 0.93120E-03 Markov E=    -417.0669343     t=   821169.9
Qu     201935 E=     -391.2000716866 steps=  487 RMS= 0.78273E-03 Markov E=    -417.0669343     t=   821171.3
Qu     201936 E=     -385.2668350141 steps= 1072 RMS= 0.78663E-03 Markov E=    -417.0669343     t=   821175.3
Qu     201937 E=     -387.2028279979 steps=  658 RMS= 0.98758E-03 Markov E=    -417.0669343     t=   821177.4
Qu     201938 E=     -414.0668872643 steps=  580 RMS= 0.88827E-03 Markov E=    -417.0669343     t=   821179.3
Qu     201939 E=     -409.9268501343 steps=  536 RMS= 0.97823E-03 Markov E=    -414.0668873     t=   821180.9
Qu     201940 E=     -411.6448000402 steps=  401 RMS= 0.91479E-03 Markov E=    -414.0668873     t=   821182.1
Qu     201941 E=     -409.3425899650 steps=  516 RMS= 0.99892E-03 Markov E=    -411.6448000     t=   821183.7
Qu     201942 E=     -395.4887135637 steps= 1055 RMS= 0.92816E-03 Markov E=    -411.6448000     t=   821187.7
Qu     201943 E=     2104.2968486472 steps=  514 RMS= 0.98689E-03 Markov E=    -411.6448000     t=   821189.2
Qu     201944 E=     -401.7013805386 steps=  429 RMS= 0.98938E-03 Markov E=    -411.6448000     t=   821190.4
Qu     201945 E=     -411.6556918837 steps=  456 RMS= 0.82859E-03 Markov E=    -411.6448000     t=   821191.7
Qu     201946 E=     -409.9629221033 steps=  819 RMS= 0.74107E-03 Markov E=    -411.6556919     t=   821194.7
Qu     201947 E=     -395.2847511373 steps=  804 RMS= 0.84353E-03 Markov E=    -409.9629221     t=   821197.5
Qu     201948 E=     -410.0647917704 steps=  451 RMS= 0.88516E-03 Markov E=    -409.9629221     t=   821198.8
Qu     201949 E=     -414.3539450919 steps=  460 RMS= 0.97705E-03 Markov E=    -410.0647918     t=   821200.2
Qu     201950 E=     -411.6305292686 steps=  573 RMS= 0.99729E-03 Markov E=    -414.3539451     t=   821202.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     201951 E=     -385.6985554789 steps= 1155 RMS= 0.99579E-03 Markov E=    -414.3539451     t=   821206.3
Qu     201952 E=     -399.6809465398 steps=  610 RMS= 0.90735E-03 Markov E=    -414.3539451     t=   821208.3
Qu     201953 E=     -394.8590689110 steps=  646 RMS= 0.80058E-03 Markov E=    -414.3539451     t=   821210.4
Qu     201954 E=     -414.3539564425 steps=  357 RMS= 0.82226E-03 Markov E=    -414.3539451     t=   821211.3
Qu     201955 E=     -408.3896322049 steps=  387 RMS= 0.94588E-03 Markov E=    -414.3539564     t=   821212.4
Qu     201956 E=     -415.8764247465 steps=  538 RMS= 0.96397E-03 Markov E=    -414.3539564     t=   821214.1
Qu     201957 E=     -416.4131874771 steps=  915 RMS= 0.90529E-03 Markov E=    -415.8764247     t=   821217.5
Qu     201958 E=     -416.4131810019 steps=  401 RMS= 0.81797E-03 Markov E=    -416.4131875     t=   821218.6
Qu     201959 E=     -416.4135489749 steps=  742 RMS= 0.74705E-03 Markov E=    -416.4131810     t=   821221.2
Qu     201960 E=     -412.4338674554 steps=  752 RMS= 0.99120E-03 Markov E=    -416.4135490     t=   821223.8
Qu     201961 E=     -414.4727026527 steps=  510 RMS= 0.96482E-03 Markov E=    -416.4135490     t=   821225.4
Qu     201962 E=     -402.6880615025 steps=  744 RMS= 0.96139E-03 Markov E=    -416.4135490     t=   821227.9
Qu     201963 E=     -416.4131756765 steps=  581 RMS= 0.90558E-03 Markov E=    -416.4135490     t=   821229.8
Qu     201964 E=     -397.2954200700 steps=  935 RMS= 0.88016E-03 Markov E=    -416.4131757     t=   821233.3
Qu     201965 E=     -418.0060550925 steps= 1245 RMS= 0.81177E-03 Markov E=    -416.4131757     t=   821238.2
Qu     201966 E=     -418.0060381731 steps= 1436 RMS= 0.88292E-03 Markov E=    -418.0060551     t=   821243.9
Qu     201967 E=     -417.3686932517 steps=  392 RMS= 0.82189E-03 Markov E=    -418.0060382     t=   821245.0
Qu     201968 E=     -409.6339832271 steps=  589 RMS= 0.74207E-03 Markov E=    -418.0060382     t=   821246.9
Qu     201969 E=     -410.4790608519 steps=  442 RMS= 0.57838E-03 Markov E=    -418.0060382     t=   821248.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201970  did not converge
Qu     201970 E=   557871.7549963010 steps= 6618 RMS= 0.52500E-02 Markov E=    -418.0060382     t=   821278.1
Qu     201971 E=     -416.1306267103 steps=  482 RMS= 0.88035E-03 Markov E=    -418.0060382     t=   821279.5
Qu     201972 E=     -418.0060089249 steps=  623 RMS= 0.84891E-03 Markov E=    -418.0060382     t=   821281.5
Qu     201973 E=     -415.2595933773 steps=  663 RMS= 0.98719E-03 Markov E=    -418.0060089     t=   821283.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201974  did not converge
Qu     201974 E=     -414.0042007299 steps=  992 RMS= 0.10847E-01 Markov E=    -418.0060089     t=   821287.6
Qu     201975 E=     -418.0060011347 steps=  418 RMS= 0.99223E-03 Markov E=    -418.0060089     t=   821288.7
Qu     201976 E=     -416.9815509489 steps=  514 RMS= 0.86832E-03 Markov E=    -418.0060011     t=   821290.3
Qu     201977 E=     -413.6068472020 steps=  384 RMS= 0.95988E-03 Markov E=    -418.0060011     t=   821291.4
Qu     201978 E=     -418.0060112109 steps=  377 RMS= 0.86195E-03 Markov E=    -418.0060011     t=   821292.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201979  did not converge
Qu     201979 E=   414808.9807448093 steps= 6149 RMS= 0.58462E-02 Markov E=    -418.0060112     t=   821320.7
Qu     201980 E=     -392.2399888508 steps= 1388 RMS= 0.70315E-03 Markov E=    -418.0060112     t=   821326.2
Qu     201981 E=     -413.5474457501 steps=  717 RMS= 0.95397E-03 Markov E=    -418.0060112     t=   821328.7
Qu     201982 E=     -416.4823724765 steps=  868 RMS= 0.86654E-03 Markov E=    -418.0060112     t=   821331.8
Qu     201983 E=     2070.3167079400 steps=  878 RMS= 0.72384E-03 Markov E=    -418.0060112     t=   821335.0
Qu     201984 E=     -415.4366995574 steps=  966 RMS= 0.95096E-03 Markov E=    -418.0060112     t=   821338.7
Qu     201985 E=     -417.0250787856 steps=  424 RMS= 0.93016E-03 Markov E=    -418.0060112     t=   821339.9
Qu     201986 E=     -414.6357559148 steps=  457 RMS= 0.88403E-03 Markov E=    -418.0060112     t=   821341.3
Qu     201987 E=     -411.3291029785 steps= 1056 RMS= 0.94475E-03 Markov E=    -418.0060112     t=   821345.4
Qu     201988 E=     -394.9006633255 steps=  927 RMS= 0.88011E-03 Markov E=    -418.0060112     t=   821348.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  201989  did not converge
Qu     201989 E=     -400.7006165411 steps=  991 RMS= 0.12642E-02 Markov E=    -418.0060112     t=   821352.7
Qu     201990 E=     -418.0060259649 steps=  699 RMS= 0.87950E-03 Markov E=    -418.0060112     t=   821355.1
Qu     201991 E=     -392.7460286309 steps=  804 RMS= 0.38684E-03 Markov E=    -418.0060260     t=   821357.9
Qu     201992 E=     -412.0763935134 steps=  506 RMS= 0.97401E-03 Markov E=    -418.0060260     t=   821359.4
Qu     201993 E=     -417.7975658158 steps= 1866 RMS= 0.76731E-03 Markov E=    -418.0060260     t=   821367.3
Qu     201994 E=   148761.2508833753 steps= 5227 RMS= 0.42793E-03 Markov E=    -417.7975658     t=   821390.0
Qu     201995 E=     -417.7965344118 steps=  950 RMS= 0.81980E-03 Markov E=    -417.7975658     t=   821393.6
Qu     201996 E=     -409.3572106159 steps=  592 RMS= 0.97300E-03 Markov E=    -417.7965344     t=   821395.5
Qu     201997 E=     -413.0650648121 steps=  674 RMS= 0.97943E-03 Markov E=    -417.7965344     t=   821397.9
Qu     201998 E=     -417.7975398106 steps=  352 RMS= 0.98580E-03 Markov E=    -417.7965344     t=   821398.8
Qu     201999 E=     -400.3077265500 steps=  528 RMS= 0.96710E-03 Markov E=    -417.7975398     t=   821400.5
Qu     202000 E=     -400.1418091523 steps=  520 RMS= 0.75745E-03 Markov E=    -417.7975398     t=   821402.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     202001 E=     -399.2641937701 steps=  568 RMS= 0.87031E-03 Markov E=    -417.7975398     t=   821404.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202002  did not converge
Qu     202002 E=   419742.7500840230 steps= 5087 RMS= 0.48467E-02 Markov E=    -417.7975398     t=   821427.3
WARNING - Quench  202003  did not converge
Qu     202003 E=   966772.0606102607 steps=10000 RMS= 0.63267     Markov E=    -417.7975398     t=   821473.4
Qu     202004 E=     -417.7975461998 steps=  342 RMS= 0.78564E-03 Markov E=    -417.7975398     t=   821474.3
Qu     202005 E=     -411.9762934922 steps=  680 RMS= 0.74541E-03 Markov E=    -417.7975462     t=   821476.6
Qu     202006 E=     -412.1875508944 steps=  323 RMS= 0.81120E-03 Markov E=    -417.7975462     t=   821477.5
Qu     202007 E=     -417.7975371834 steps=  587 RMS= 0.74095E-03 Markov E=    -417.7975462     t=   821479.4
Qu     202008 E=     -417.7975277552 steps=  352 RMS= 0.85827E-03 Markov E=    -417.7975372     t=   821480.3
Qu     202009 E=     -417.7975157047 steps=  411 RMS= 0.88939E-03 Markov E=    -417.7975278     t=   821481.5
Qu     202010 E=     -408.9035868823 steps=  811 RMS= 0.85530E-03 Markov E=    -417.7975157     t=   821484.5
Qu     202011 E=     -417.7975451976 steps=  325 RMS= 0.86467E-03 Markov E=    -417.7975157     t=   821485.3
WARNING - Quench  202012  did not converge
Qu     202012 E=  1697777.6812062490 steps=10000 RMS= 0.65319     Markov E=    -417.7975452     t=   821531.0
Qu     202013 E=     -401.6802894070 steps=  969 RMS= 0.79414E-03 Markov E=    -417.7975452     t=   821534.7
Qu     202014 E=     -417.7975394387 steps=  304 RMS= 0.99291E-03 Markov E=    -417.7975452     t=   821535.5
Qu     202015 E=     -392.3346522611 steps=  683 RMS= 0.99333E-03 Markov E=    -417.7975394     t=   821537.8
Qu     202016 E=     -415.1353668952 steps=  450 RMS= 0.89133E-03 Markov E=    -417.7975394     t=   821539.1
Qu     202017 E=     -416.2703754803 steps=  435 RMS= 0.96668E-03 Markov E=    -417.7975394     t=   821540.3
Qu     202018 E=     -400.8927051523 steps=  880 RMS= 0.92877E-03 Markov E=    -416.2703755     t=   821543.4
Qu     202019 E=     -394.2996373807 steps= 1053 RMS= 0.96030E-03 Markov E=    -416.2703755     t=   821547.4
Qu     202020 E=     -416.2703868607 steps=  366 RMS= 0.71506E-03 Markov E=    -416.2703755     t=   821548.3
Qu     202021 E=     -412.7691691222 steps=  767 RMS= 0.98477E-03 Markov E=    -416.2703869     t=   821551.0
Qu     202022 E=     -415.3653547952 steps=  394 RMS= 0.94311E-03 Markov E=    -416.2703869     t=   821552.1
Qu     202023 E=     -416.2703781953 steps=  357 RMS= 0.86555E-03 Markov E=    -416.2703869     t=   821553.0
Qu     202024 E=     -416.2703840833 steps=  438 RMS= 0.98380E-03 Markov E=    -416.2703782     t=   821554.3
Qu     202025 E=     -412.5648232565 steps=  476 RMS= 0.91310E-03 Markov E=    -416.2703841     t=   821555.7
Qu     202026 E=     -398.7532698646 steps=  494 RMS= 0.71297E-03 Markov E=    -416.2703841     t=   821557.1
Qu     202027 E=     -415.6769345246 steps=  370 RMS= 0.91077E-03 Markov E=    -416.2703841     t=   821558.1
Qu     202028 E=     -414.3791696973 steps=  591 RMS= 0.95646E-03 Markov E=    -416.2703841     t=   821560.0
Qu     202029 E=     -410.9736142177 steps=  371 RMS= 0.87906E-03 Markov E=    -416.2703841     t=   821561.0
WARNING - Quench  202030  did not converge
Qu     202030 E=   604916.1772944226 steps=10000 RMS= 0.29319E-01 Markov E=    -416.2703841     t=   821607.7
Qu     202031 E=     -387.3541750959 steps=  748 RMS= 0.83949E-03 Markov E=    -416.2703841     t=   821610.3
Qu     202032 E=     -406.2132856489 steps=  415 RMS= 0.95482E-03 Markov E=    -416.2703841     t=   821611.5
Qu     202033 E=     -422.7500881149 steps=  430 RMS= 0.94051E-03 Markov E=    -416.2703841     t=   821612.7
Qu     202034 E=     -424.3869910957 steps=  268 RMS= 0.95716E-03 Markov E=    -422.7500881     t=   821613.4
Qu     202035 E=     -414.8741226571 steps=  511 RMS= 0.97353E-03 Markov E=    -424.3869911     t=   821615.0
Qu     202036 E=     -416.3291403722 steps=  613 RMS= 0.98389E-03 Markov E=    -424.3869911     t=   821617.1
Qu     202037 E=     -420.5094014799 steps=  445 RMS= 0.82976E-03 Markov E=    -424.3869911     t=   821618.6
Qu     202038 E=     -424.3870076916 steps=  296 RMS= 0.94066E-03 Markov E=    -424.3869911     t=   821619.3
Qu     202039 E=     -410.9385696422 steps=  521 RMS= 0.88342E-03 Markov E=    -424.3870077     t=   821620.9
Qu     202040 E=     -392.9311810076 steps=  760 RMS= 0.88650E-03 Markov E=    -424.3870077     t=   821623.6
Qu     202041 E=     -412.4650924769 steps=  391 RMS= 0.91408E-03 Markov E=    -424.3870077     t=   821624.6
Qu     202042 E=     -424.3869921611 steps=  283 RMS= 0.90108E-03 Markov E=    -424.3870077     t=   821625.3
Qu     202043 E=     -391.3422446086 steps=  944 RMS= 0.81748E-03 Markov E=    -424.3869922     t=   821628.6
Qu     202044 E=     -386.6907473688 steps=  474 RMS= 0.86639E-03 Markov E=    -424.3869922     t=   821630.1
Qu     202045 E=     -418.1786460459 steps=  398 RMS= 0.95892E-03 Markov E=    -424.3869922     t=   821631.2
Qu     202046 E=     -400.7195269474 steps=  449 RMS= 0.85527E-03 Markov E=    -424.3869922     t=   821632.5
Qu     202047 E=     2113.9165882542 steps=  663 RMS= 0.98076E-03 Markov E=    -424.3869922     t=   821634.7
Qu     202048 E=     -415.7903429677 steps=  340 RMS= 0.97568E-03 Markov E=    -424.3869922     t=   821635.6
Qu     202049 E=     -411.5097238729 steps=  505 RMS= 0.98976E-03 Markov E=    -424.3869922     t=   821637.1
Qu     202050 E=     -400.0364143849 steps=  503 RMS= 0.79821E-03 Markov E=    -424.3869922     t=   821638.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     202051 E=     -424.2856219015 steps=  335 RMS= 0.80620E-03 Markov E=    -424.3869922     t=   821639.5
Qu     202052 E=     -399.9136449494 steps=  721 RMS= 0.70833E-03 Markov E=    -424.2856219     t=   821642.0
Qu     202053 E=     -420.5086450763 steps=  619 RMS= 0.98539E-03 Markov E=    -424.2856219     t=   821644.1
Qu     202054 E=     -411.8734427330 steps=  353 RMS= 0.97281E-03 Markov E=    -424.2856219     t=   821645.0
Qu     202055 E=     -403.1972958751 steps=  599 RMS= 0.97366E-03 Markov E=    -424.2856219     t=   821647.0
Qu     202056 E=     -408.7358769791 steps=  663 RMS= 0.97295E-03 Markov E=    -424.2856219     t=   821649.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202057  did not converge
Qu     202057 E=   557926.4903483222 steps= 8147 RMS= 0.11232E-01 Markov E=    -424.2856219     t=   821685.6
Qu     202058 E=     -407.1772873628 steps=  600 RMS= 0.99514E-03 Markov E=    -424.2856219     t=   821687.5
Qu     202059 E=     -404.5296301892 steps=  466 RMS= 0.99861E-03 Markov E=    -424.2856219     t=   821688.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202060  did not converge
Qu     202060 E=   400967.2421451643 steps= 6204 RMS= 0.43004E-02 Markov E=    -424.2856219     t=   821717.3
Qu     202061 E=     -411.9021703953 steps=  739 RMS= 0.96311E-03 Markov E=    -424.2856219     t=   821719.9
Qu     202062 E=     -413.1229366124 steps=  408 RMS= 0.88689E-03 Markov E=    -424.2856219     t=   821721.0
Qu     202063 E=     -397.6585507105 steps=  396 RMS= 0.86938E-03 Markov E=    -424.2856219     t=   821722.1
Qu     202064 E=     -410.2638319258 steps=  473 RMS= 0.93008E-03 Markov E=    -424.2856219     t=   821723.5
Qu     202065 E=     -404.6642866239 steps=  573 RMS= 0.90046E-03 Markov E=    -424.2856219     t=   821725.3
Qu     202066 E=     -384.2612849802 steps=  595 RMS= 0.82816E-03 Markov E=    -424.2856219     t=   821727.3
Qu     202067 E=     -401.8117865935 steps=  621 RMS= 0.88015E-03 Markov E=    -424.2856219     t=   821729.3
Qu     202068 E=     -395.9553546977 steps=  681 RMS= 0.94854E-03 Markov E=    -424.2856219     t=   821731.5
Qu     202069 E=     -396.8879099394 steps=  635 RMS= 0.78974E-03 Markov E=    -424.2856219     t=   821733.6
Qu     202070 E=     -419.8514196930 steps=  423 RMS= 0.87461E-03 Markov E=    -424.2856219     t=   821734.8
Qu     202071 E=     -409.3205801342 steps=  334 RMS= 0.81645E-03 Markov E=    -424.2856219     t=   821735.7
Qu     202072 E=     -409.5923065170 steps=  496 RMS= 0.80112E-03 Markov E=    -424.2856219     t=   821737.2
WARNING - Quench  202073  did not converge
Qu     202073 E=  1066051.4260518130 steps=10000 RMS=  3.6021     Markov E=    -424.2856219     t=   821782.7
Qu     202074 E=     -407.0888850053 steps=  462 RMS= 0.93762E-03 Markov E=    -424.2856219     t=   821784.0
Qu     202075 E=     -412.3406092799 steps=  508 RMS= 0.89533E-03 Markov E=    -424.2856219     t=   821785.6
Qu     202076 E=     -409.7475823204 steps=  336 RMS= 0.82321E-03 Markov E=    -424.2856219     t=   821786.4
Qu     202077 E=     -417.4416327937 steps=  508 RMS= 0.94994E-03 Markov E=    -424.2856219     t=   821788.0
Qu     202078 E=     -398.2355926630 steps=  617 RMS= 0.93681E-03 Markov E=    -424.2856219     t=   821790.0
Qu     202079 E=     -396.3374817920 steps=  815 RMS= 0.94008E-03 Markov E=    -424.2856219     t=   821792.9
Qu     202080 E=     -422.3234358245 steps=  314 RMS= 0.98372E-03 Markov E=    -424.2856219     t=   821793.7
Qu     202081 E=     -413.1340689410 steps=  400 RMS= 0.90609E-03 Markov E=    -424.2856219     t=   821794.8
Qu     202082 E=     -400.9836492223 steps=  664 RMS= 0.90258E-03 Markov E=    -424.2856219     t=   821797.0
Qu     202083 E=     -416.7423898728 steps=  397 RMS= 0.92717E-03 Markov E=    -424.2856219     t=   821798.2
Qu     202084 E=     -381.0578433505 steps=  690 RMS= 0.98037E-03 Markov E=    -424.2856219     t=   821800.6
Qu     202085 E=     -406.0710631882 steps=  346 RMS= 0.96712E-03 Markov E=    -424.2856219     t=   821801.5
Qu     202086 E=     -405.4665987612 steps=  464 RMS= 0.93825E-03 Markov E=    -424.2856219     t=   821802.8
Qu     202087 E=     -390.3855691734 steps=  644 RMS= 0.73495E-03 Markov E=    -424.2856219     t=   821804.9
Qu     202088 E=     -407.9967868557 steps=  686 RMS= 0.69170E-03 Markov E=    -424.2856219     t=   821807.3
Qu     202089 E=     -413.4992040292 steps=  476 RMS= 0.69022E-03 Markov E=    -424.2856219     t=   821808.7
Qu     202090 E=     -415.2424304321 steps=  377 RMS= 0.79428E-03 Markov E=    -424.2856219     t=   821809.8
Qu     202091 E=     -403.0587012451 steps=  430 RMS= 0.83861E-03 Markov E=    -424.2856219     t=   821811.0
Qu     202092 E=     -405.8089134563 steps=  732 RMS= 0.84678E-03 Markov E=    -424.2856219     t=   821813.5
Qu     202093 E=     -409.6805898416 steps=  528 RMS= 0.82487E-03 Markov E=    -424.2856219     t=   821815.1
Qu     202094 E=     -411.6758210696 steps=  356 RMS= 0.99842E-03 Markov E=    -424.2856219     t=   821816.1
Qu     202095 E=     -413.0394242468 steps=  385 RMS= 0.99146E-03 Markov E=    -424.2856219     t=   821817.1
Qu     202096 E=     -408.6036952822 steps=  534 RMS= 0.99478E-03 Markov E=    -424.2856219     t=   821818.9
Qu     202097 E=     -397.7837312063 steps=  547 RMS= 0.61216E-03 Markov E=    -424.2856219     t=   821820.6
Qu     202098 E=     -417.0762935571 steps=  425 RMS= 0.92065E-03 Markov E=    -424.2856219     t=   821821.8
Qu     202099 E=     -396.6298333781 steps=  432 RMS= 0.90096E-03 Markov E=    -424.2856219     t=   821823.0
WARNING - Quench  202100  did not converge
Qu     202100 E=  1019776.6363038780 steps=10000 RMS= 0.84143E-01 Markov E=    -424.2856219     t=   821868.5
Acceptance ratio for previous     50 steps=  0.0200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     202101 E=     -417.7472152788 steps=  337 RMS= 0.85661E-03 Markov E=    -424.2856219     t=   821869.4
Qu     202102 E=     -405.1891768934 steps=  605 RMS= 0.52935E-03 Markov E=    -424.2856219     t=   821871.4
Qu     202103 E=     -408.2525512502 steps=  525 RMS= 0.91774E-03 Markov E=    -424.2856219     t=   821873.1
Qu     202104 E=     -415.1978136633 steps=  384 RMS= 0.92557E-03 Markov E=    -424.2856219     t=   821874.2
Qu     202105 E=     -417.9954687112 steps=  374 RMS= 0.97104E-03 Markov E=    -424.2856219     t=   821875.2
Qu     202106 E=     -407.2346727214 steps=  481 RMS= 0.91674E-03 Markov E=    -424.2856219     t=   821876.7
Qu     202107 E=     -415.5750165651 steps=  418 RMS= 0.99067E-03 Markov E=    -424.2856219     t=   821877.9
Qu     202108 E=     -389.8425614435 steps=  705 RMS= 0.71861E-03 Markov E=    -424.2856219     t=   821880.3
Qu     202109 E=     -421.7193210951 steps=  376 RMS= 0.54668E-03 Markov E=    -424.2856219     t=   821881.3
Qu     202110 E=     -424.2856121762 steps=  279 RMS= 0.96290E-03 Markov E=    -424.2856219     t=   821882.0
Qu     202111 E=     -414.9617217611 steps=  462 RMS= 0.89093E-03 Markov E=    -424.2856122     t=   821883.4
Qu     202112 E=     -415.4815899434 steps=  496 RMS= 0.87401E-03 Markov E=    -424.2856122     t=   821884.9
Qu     202113 E=     -397.6585390481 steps=  431 RMS= 0.86752E-03 Markov E=    -424.2856122     t=   821886.1
Qu     202114 E=     -411.6469079323 steps=  487 RMS= 0.93655E-03 Markov E=    -424.2856122     t=   821887.6
Qu     202115 E=     -400.7094388665 steps=  490 RMS= 0.94997E-03 Markov E=    -424.2856122     t=   821889.2
Qu     202116 E=     -417.7471809538 steps=  325 RMS= 0.97768E-03 Markov E=    -424.2856122     t=   821890.0
Qu     202117 E=     -412.8256657836 steps=  387 RMS= 0.94415E-03 Markov E=    -424.2856122     t=   821891.1
Qu     202118 E=     -416.4055459216 steps=  374 RMS= 0.95043E-03 Markov E=    -424.2856122     t=   821892.1
Qu     202119 E=     -403.9818169745 steps=  650 RMS= 0.78407E-03 Markov E=    -424.2856122     t=   821894.3
Qu     202120 E=     -419.3972353350 steps=  409 RMS= 0.86922E-03 Markov E=    -424.2856122     t=   821895.4
Qu     202121 E=     -424.2856088412 steps=  254 RMS= 0.84966E-03 Markov E=    -424.2856122     t=   821896.0
Qu     202122 E=     -402.1589091286 steps=  898 RMS= 0.80346E-03 Markov E=    -424.2856088     t=   821899.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202123  did not converge
Qu     202123 E=   402775.5873733679 steps= 6846 RMS= 0.13034E-01 Markov E=    -424.2856088     t=   821930.5
Qu     202124 E=     -395.4273484705 steps=  829 RMS= 0.99223E-03 Markov E=    -424.2856088     t=   821933.5
Qu     202125 E=     -415.8957179597 steps=  499 RMS= 0.96807E-03 Markov E=    -424.2856088     t=   821935.0
Qu     202126 E=     -403.7967907234 steps=  479 RMS= 0.96187E-03 Markov E=    -424.2856088     t=   821936.4
Qu     202127 E=     -395.8433058638 steps=  747 RMS= 0.98481E-03 Markov E=    -424.2856088     t=   821939.0
Qu     202128 E=     -418.5579243458 steps=  309 RMS= 0.79956E-03 Markov E=    -424.2856088     t=   821939.8
Qu     202129 E=     -403.9031072175 steps=  539 RMS= 0.87823E-03 Markov E=    -424.2856088     t=   821941.5
Qu     202130 E=     -413.2847832612 steps=  362 RMS= 0.98660E-03 Markov E=    -424.2856088     t=   821942.5
Qu     202131 E=     -424.2856267628 steps=  291 RMS= 0.94694E-03 Markov E=    -424.2856088     t=   821943.2
Qu     202132 E=     -405.3644867173 steps=  295 RMS= 0.85033E-03 Markov E=    -424.2856268     t=   821943.9
Qu     202133 E=     -413.6127525559 steps=  403 RMS= 0.94688E-03 Markov E=    -424.2856268     t=   821945.1
Qu     202134 E=     -406.6877569937 steps=  427 RMS= 0.91261E-03 Markov E=    -424.2856268     t=   821946.3
Qu     202135 E=     -410.8775677475 steps=  468 RMS= 0.96854E-03 Markov E=    -424.2856268     t=   821947.7
Qu     202136 E=     -404.6649795065 steps=  379 RMS= 0.87322E-03 Markov E=    -424.2856268     t=   821948.7
Qu     202137 E=     -399.1392130614 steps=  364 RMS= 0.85817E-03 Markov E=    -424.2856268     t=   821949.6
Qu     202138 E=     -420.7683353948 steps=  283 RMS= 0.98119E-03 Markov E=    -424.2856268     t=   821950.3
Qu     202139 E=     -419.8514237008 steps=  404 RMS= 0.92569E-03 Markov E=    -424.2856268     t=   821951.5
Qu     202140 E=     -398.1838500276 steps=  778 RMS= 0.51610E-03 Markov E=    -424.2856268     t=   821954.2
Qu     202141 E=     -410.3067598005 steps=  481 RMS= 0.94371E-03 Markov E=    -424.2856268     t=   821955.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202142  did not converge
Qu     202142 E=   403331.0978716763 steps= 6433 RMS= 0.37306E-02 Markov E=    -424.2856268     t=   821984.5
Qu     202143 E=     -416.2145759312 steps=  404 RMS= 0.93771E-03 Markov E=    -424.2856268     t=   821985.7
Qu     202144 E=     -424.2856143316 steps=  293 RMS= 0.99657E-03 Markov E=    -424.2856268     t=   821986.4
Qu     202145 E=     -418.7591657004 steps=  921 RMS= 0.80627E-03 Markov E=    -424.2856143     t=   821989.9
Qu     202146 E=     -389.2184331877 steps=  660 RMS= 0.94644E-03 Markov E=    -424.2856143     t=   821992.1
Qu     202147 E=     -412.9357206512 steps=  375 RMS= 0.84627E-03 Markov E=    -424.2856143     t=   821993.2
Qu     202148 E=     -396.9199883067 steps=  515 RMS= 0.94811E-03 Markov E=    -424.2856143     t=   821994.8
Qu     202149 E=     -424.2856306737 steps=  305 RMS= 0.99975E-03 Markov E=    -424.2856143     t=   821995.5
Qu     202150 E=     -411.8277248482 steps=  371 RMS= 0.86182E-03 Markov E=    -424.2856307     t=   821996.5
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     202151 E=     -421.8417535977 steps=  502 RMS= 0.78683E-03 Markov E=    -424.2856307     t=   821998.1
Qu     202152 E=     -408.9468231284 steps=  508 RMS= 0.99255E-03 Markov E=    -424.2856307     t=   821999.7
Qu     202153 E=     -415.5205819211 steps=  490 RMS= 0.80230E-03 Markov E=    -424.2856307     t=   822001.2
Qu     202154 E=     -411.6494929326 steps=  444 RMS= 0.90062E-03 Markov E=    -424.2856307     t=   822002.5
Qu     202155 E=     -415.6414647475 steps=  491 RMS= 0.77862E-03 Markov E=    -424.2856307     t=   822004.0
Qu     202156 E=     -424.2856246846 steps=  290 RMS= 0.64771E-03 Markov E=    -424.2856307     t=   822004.7
Qu     202157 E=     -408.7675763958 steps=  472 RMS= 0.86692E-03 Markov E=    -424.2856247     t=   822006.1
Qu     202158 E=     -415.6414485810 steps=  369 RMS= 0.79940E-03 Markov E=    -424.2856247     t=   822007.2
Qu     202159 E=     -419.8260596537 steps=  386 RMS= 0.97329E-03 Markov E=    -424.2856247     t=   822008.2
Qu     202160 E=     -418.7591532348 steps=  350 RMS= 0.96932E-03 Markov E=    -424.2856247     t=   822009.2
Qu     202161 E=     -399.9914244968 steps=  433 RMS= 0.92017E-03 Markov E=    -424.2856247     t=   822010.4
Qu     202162 E=     -422.3234352998 steps=  288 RMS= 0.86614E-03 Markov E=    -424.2856247     t=   822011.1
Qu     202163 E=     -392.9909217266 steps=  754 RMS= 0.95206E-03 Markov E=    -424.2856247     t=   822013.7
Qu     202164 E=     -416.0120796580 steps=  423 RMS= 0.90607E-03 Markov E=    -424.2856247     t=   822014.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202165  did not converge
Qu     202165 E=     -399.5489494873 steps=  990 RMS= 0.31229E-02 Markov E=    -424.2856247     t=   822018.7
Qu     202166 E=     -397.8600742427 steps=  573 RMS= 0.90059E-03 Markov E=    -424.2856247     t=   822020.5
Qu     202167 E=     -424.2856071802 steps=  301 RMS= 0.96680E-03 Markov E=    -424.2856247     t=   822021.3
Qu     202168 E=     -418.8716642804 steps=  431 RMS= 0.97379E-03 Markov E=    -424.2856072     t=   822022.5
Qu     202169 E=     -407.4720599088 steps=  402 RMS= 0.95119E-03 Markov E=    -424.2856072     t=   822023.6
Qu     202170 E=     -420.5094018725 steps=  442 RMS= 0.99069E-03 Markov E=    -424.2856072     t=   822024.9
Qu     202171 E=     -420.5093962058 steps=  388 RMS= 0.94830E-03 Markov E=    -424.2856072     t=   822026.0
Qu     202172 E=     -400.7354101074 steps=  402 RMS= 0.77864E-03 Markov E=    -424.2856072     t=   822027.1
Qu     202173 E=     -413.8128093795 steps=  457 RMS= 0.96089E-03 Markov E=    -424.2856072     t=   822028.5
Qu     202174 E=     -419.3585663889 steps=  307 RMS= 0.99513E-03 Markov E=    -424.2856072     t=   822029.3
Qu     202175 E=     -424.2856264769 steps=  418 RMS= 0.96030E-03 Markov E=    -424.2856072     t=   822030.5
Qu     202176 E=     -419.9660687519 steps=  298 RMS= 0.95137E-03 Markov E=    -424.2856265     t=   822031.2
Qu     202177 E=     -422.9741268490 steps=  382 RMS= 0.98932E-03 Markov E=    -424.2856265     t=   822032.3
Qu     202178 E=     -415.1740256803 steps=  409 RMS= 0.94547E-03 Markov E=    -422.9741268     t=   822033.4
Qu     202179 E=     -371.1633384200 steps=  775 RMS= 0.93992E-03 Markov E=    -422.9741268     t=   822036.1
Qu     202180 E=     -415.4074601095 steps=  361 RMS= 0.87017E-03 Markov E=    -422.9741268     t=   822037.0
Qu     202181 E=     -401.9979521424 steps=  454 RMS= 0.88537E-03 Markov E=    -422.9741268     t=   822038.4
Qu     202182 E=     -414.2960486425 steps=  438 RMS= 0.95138E-03 Markov E=    -422.9741268     t=   822039.6
Qu     202183 E=     -415.8944615162 steps=  397 RMS= 0.91417E-03 Markov E=    -422.9741268     t=   822040.8
Qu     202184 E=     -424.2856255538 steps=  323 RMS= 0.84995E-03 Markov E=    -422.9741268     t=   822041.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202185  did not converge
Qu     202185 E=   557877.1798287131 steps= 5422 RMS= 0.75725E-02 Markov E=    -424.2856256     t=   822066.1
Qu     202186 E=     -392.5674824849 steps=  755 RMS= 0.76814E-03 Markov E=    -424.2856256     t=   822068.8
Qu     202187 E=     -395.8742929293 steps=  526 RMS= 0.85390E-03 Markov E=    -424.2856256     t=   822070.5
Qu     202188 E=     -408.8629203906 steps=  481 RMS= 0.81777E-03 Markov E=    -424.2856256     t=   822071.9
Qu     202189 E=     -401.2917403031 steps=  537 RMS= 0.92071E-03 Markov E=    -424.2856256     t=   822073.6
Qu     202190 E=     -419.8260599431 steps=  370 RMS= 0.91587E-03 Markov E=    -424.2856256     t=   822074.6
Qu     202191 E=     -409.5075132407 steps=  451 RMS= 0.90423E-03 Markov E=    -424.2856256     t=   822075.9
Qu     202192 E=     -407.0076566991 steps=  645 RMS= 0.86131E-03 Markov E=    -424.2856256     t=   822078.1
Qu     202193 E=     -399.2148966138 steps=  660 RMS= 0.91051E-03 Markov E=    -424.2856256     t=   822080.3
Qu     202194 E=     -408.0161239013 steps=  384 RMS= 0.96241E-03 Markov E=    -424.2856256     t=   822081.4
Qu     202195 E=     -405.0016676076 steps=  781 RMS= 0.90953E-03 Markov E=    -424.2856256     t=   822084.2
Qu     202196 E=     -388.5915075544 steps=  858 RMS= 0.65063E-03 Markov E=    -424.2856256     t=   822087.2
Qu     202197 E=     -401.2655108849 steps=  676 RMS= 0.98543E-03 Markov E=    -424.2856256     t=   822089.5
Qu     202198 E=     -405.8079420516 steps=  350 RMS= 0.92002E-03 Markov E=    -424.2856256     t=   822090.4
Qu     202199 E=     -422.9741305971 steps=  340 RMS= 0.83534E-03 Markov E=    -424.2856256     t=   822091.3
Qu     202200 E=     -419.0627133045 steps=  342 RMS= 0.99091E-03 Markov E=    -424.2856256     t=   822092.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     202201 E=     -419.8260627489 steps=  312 RMS= 0.97705E-03 Markov E=    -424.2856256     t=   822093.1
Qu     202202 E=     -417.6071261211 steps=  400 RMS= 0.71993E-03 Markov E=    -424.2856256     t=   822094.2
Qu     202203 E=     -411.9566719926 steps=  403 RMS= 0.98666E-03 Markov E=    -424.2856256     t=   822095.3
Qu     202204 E=     -401.2081758078 steps=  753 RMS= 0.83081E-03 Markov E=    -424.2856256     t=   822097.9
Qu     202205 E=     -401.0787973362 steps=  507 RMS= 0.99105E-03 Markov E=    -424.2856256     t=   822099.4
Qu     202206 E=     -397.8725387783 steps=  648 RMS= 0.95455E-03 Markov E=    -424.2856256     t=   822101.5
Qu     202207 E=     -421.4976210765 steps=  291 RMS= 0.83094E-03 Markov E=    -424.2856256     t=   822102.3
Qu     202208 E=     -411.3825987285 steps=  467 RMS= 0.99763E-03 Markov E=    -424.2856256     t=   822103.7
Qu     202209 E=     -395.1273069938 steps=  477 RMS= 0.85050E-03 Markov E=    -424.2856256     t=   822105.1
Qu     202210 E=     -424.2856207261 steps=  292 RMS= 0.98272E-03 Markov E=    -424.2856256     t=   822105.8
Qu     202211 E=     -424.2856269928 steps=  263 RMS= 0.84931E-03 Markov E=    -424.2856207     t=   822106.4
Qu     202212 E=     -424.2856097177 steps=  344 RMS= 0.96644E-03 Markov E=    -424.2856270     t=   822107.3
Qu     202213 E=     -419.3585711366 steps=  313 RMS= 0.67692E-03 Markov E=    -424.2856097     t=   822108.2
Qu     202214 E=     -420.7226670207 steps=  358 RMS= 0.91685E-03 Markov E=    -424.2856097     t=   822109.1
Qu     202215 E=     -417.6071230463 steps=  523 RMS= 0.94165E-03 Markov E=    -424.2856097     t=   822110.7
Qu     202216 E=     -416.7424036969 steps=  361 RMS= 0.96840E-03 Markov E=    -424.2856097     t=   822111.7
Qu     202217 E=     -418.1786350495 steps=  379 RMS= 0.86093E-03 Markov E=    -424.2856097     t=   822112.8
Qu     202218 E=     -418.5579199465 steps=  333 RMS= 0.98809E-03 Markov E=    -424.2856097     t=   822113.6
Qu     202219 E=     -412.8118793183 steps=  327 RMS= 0.89880E-03 Markov E=    -424.2856097     t=   822114.5
Qu     202220 E=     -405.5892763075 steps=  955 RMS= 0.80032E-03 Markov E=    -424.2856097     t=   822118.0
Qu     202221 E=     -402.3247870250 steps=  369 RMS= 0.96445E-03 Markov E=    -424.2856097     t=   822119.0
Qu     202222 E=     -422.9741085204 steps=  334 RMS= 0.88361E-03 Markov E=    -424.2856097     t=   822119.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202223  did not converge
Qu     202223 E=   147659.1615239257 steps= 4551 RMS= 0.19899E-02 Markov E=    -424.2856097     t=   822140.0
Qu     202224 E=     -424.2856235398 steps=  335 RMS= 0.90211E-03 Markov E=    -424.2856097     t=   822140.8
Qu     202225 E=     -424.2855848075 steps=  281 RMS= 0.96316E-03 Markov E=    -424.2856235     t=   822141.5
Qu     202226 E=     -408.7358784185 steps=  486 RMS= 0.79094E-03 Markov E=    -424.2855848     t=   822143.0
Qu     202227 E=     -416.7779152396 steps=  401 RMS= 0.96254E-03 Markov E=    -424.2855848     t=   822144.1
Qu     202228 E=     -424.2856260719 steps=  295 RMS= 0.95686E-03 Markov E=    -424.2855848     t=   822144.9
Qu     202229 E=     -416.7424037369 steps=  289 RMS= 0.65536E-03 Markov E=    -424.2856261     t=   822145.6
Qu     202230 E=     -410.3541278490 steps=  410 RMS= 0.81770E-03 Markov E=    -424.2856261     t=   822146.7
Qu     202231 E=     -408.7675754932 steps=  432 RMS= 0.85669E-03 Markov E=    -424.2856261     t=   822147.9
Qu     202232 E=   147600.2930587850 steps= 4262 RMS= 0.58816E-03 Markov E=    -424.2856261     t=   822166.5
Qu     202233 E=     -424.2856192702 steps=  258 RMS= 0.97117E-03 Markov E=    -424.2856261     t=   822167.2
Qu     202234 E=     -405.9741135475 steps=  378 RMS= 0.92829E-03 Markov E=    -424.2856193     t=   822168.2
Qu     202235 E=     -402.0594755496 steps=  617 RMS= 0.80911E-03 Markov E=    -424.2856193     t=   822170.2
Qu     202236 E=     -402.3906508953 steps=  768 RMS= 0.89015E-03 Markov E=    -424.2856193     t=   822172.9
Qu     202237 E=     -413.2196173195 steps=  417 RMS= 0.96195E-03 Markov E=    -424.2856193     t=   822174.1
Qu     202238 E=     -420.5094008001 steps=  407 RMS= 0.97979E-03 Markov E=    -424.2856193     t=   822175.3
Qu     202239 E=     -399.5178703631 steps=  481 RMS= 0.94682E-03 Markov E=    -424.2856193     t=   822176.7
Qu     202240 E=     2082.2765714566 steps=  551 RMS= 0.85957E-03 Markov E=    -424.2856193     t=   822178.4
Qu     202241 E=     -399.5952832282 steps=  854 RMS= 0.57504E-03 Markov E=    -424.2856193     t=   822181.5
Qu     202242 E=     -422.9741323496 steps=  368 RMS= 0.76040E-03 Markov E=    -424.2856193     t=   822182.5
Qu     202243 E=     -404.7610419071 steps=  589 RMS= 0.83184E-03 Markov E=    -424.2856193     t=   822184.5
Qu     202244 E=     -418.1786397485 steps=  428 RMS= 0.89832E-03 Markov E=    -424.2856193     t=   822185.7
Qu     202245 E=     -418.6538500262 steps=  307 RMS= 0.82451E-03 Markov E=    -424.2856193     t=   822186.5
Qu     202246 E=     -416.7592304747 steps=  373 RMS= 0.92956E-03 Markov E=    -424.2856193     t=   822187.5
Qu     202247 E=     -417.1924322374 steps=  515 RMS= 0.94632E-03 Markov E=    -424.2856193     t=   822189.1
Qu     202248 E=     -419.4364942502 steps=  383 RMS= 0.99907E-03 Markov E=    -424.2856193     t=   822190.2
Qu     202249 E=     -416.7423976454 steps=  380 RMS= 0.96952E-03 Markov E=    -424.2856193     t=   822191.2
Qu     202250 E=     -419.8514223711 steps=  386 RMS= 0.95523E-03 Markov E=    -424.2856193     t=   822192.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     202251 E=     -419.8260673611 steps=  359 RMS= 0.84952E-03 Markov E=    -424.2856193     t=   822193.3
Qu     202252 E=     -424.2856306291 steps=  349 RMS= 0.91771E-03 Markov E=    -424.2856193     t=   822194.2
Qu     202253 E=     -407.2939656148 steps=  461 RMS= 0.73745E-03 Markov E=    -424.2856306     t=   822195.5
Qu     202254 E=     -407.1626657931 steps=  466 RMS= 0.82182E-03 Markov E=    -424.2856306     t=   822196.9
Qu     202255 E=     -420.7683509758 steps=  338 RMS= 0.90848E-03 Markov E=    -424.2856306     t=   822197.8
Qu     202256 E=     -402.0182032831 steps=  691 RMS= 0.99811E-03 Markov E=    -424.2856306     t=   822200.1
Qu     202257 E=     -416.4024555230 steps=  311 RMS= 0.94665E-03 Markov E=    -424.2856306     t=   822200.9
Qu     202258 E=     -416.1528998364 steps=  374 RMS= 0.98321E-03 Markov E=    -424.2856306     t=   822202.0
Qu     202259 E=     -410.2638196068 steps=  494 RMS= 0.95945E-03 Markov E=    -424.2856306     t=   822203.5
Qu     202260 E=     -395.7893465666 steps=  416 RMS= 0.96448E-03 Markov E=    -424.2856306     t=   822204.6
Qu     202261 E=     -410.1144563882 steps=  305 RMS= 0.89097E-03 Markov E=    -424.2856306     t=   822205.4
Qu     202262 E=     -407.0105312559 steps=  707 RMS= 0.94014E-03 Markov E=    -424.2856306     t=   822207.9
Qu     202263 E=     -406.6181979961 steps=  377 RMS= 0.87734E-03 Markov E=    -424.2856306     t=   822208.9
Qu     202264 E=     -417.5526514309 steps=  426 RMS= 0.88576E-03 Markov E=    -424.2856306     t=   822210.1
Qu     202265 E=     -403.9786362594 steps=  443 RMS= 0.83991E-03 Markov E=    -424.2856306     t=   822211.4
Qu     202266 E=     -418.7266283714 steps=  750 RMS= 0.97353E-03 Markov E=    -424.2856306     t=   822214.1
Qu     202267 E=     -395.3244553547 steps=  643 RMS= 0.74252E-03 Markov E=    -424.2856306     t=   822216.3
Qu     202268 E=     -415.4172300295 steps=  456 RMS= 0.90305E-03 Markov E=    -424.2856306     t=   822217.7
Qu     202269 E=     -416.7424007677 steps=  320 RMS= 0.89014E-03 Markov E=    -424.2856306     t=   822218.5
Qu     202270 E=     -415.7763989115 steps=  316 RMS= 0.94087E-03 Markov E=    -424.2856306     t=   822219.3
Qu     202271 E=     -420.1039979080 steps=  280 RMS= 0.95523E-03 Markov E=    -424.2856306     t=   822220.0
Qu     202272 E=     -399.4170348367 steps=  453 RMS= 0.97949E-03 Markov E=    -424.2856306     t=   822221.3
Qu     202273 E=     -402.7182250646 steps=  427 RMS= 0.84719E-03 Markov E=    -424.2856306     t=   822222.5
Qu     202274 E=     -409.3169101061 steps=  428 RMS= 0.73979E-03 Markov E=    -424.2856306     t=   822223.8
Qu     202275 E=     -416.5690502861 steps=  337 RMS= 0.96905E-03 Markov E=    -424.2856306     t=   822224.6
Qu     202276 E=     -415.4172512037 steps=  436 RMS= 0.81773E-03 Markov E=    -424.2856306     t=   822225.9
Qu     202277 E=     -419.8514247614 steps=  401 RMS= 0.73919E-03 Markov E=    -424.2856306     t=   822227.0
Qu     202278 E=     -405.4977920002 steps=  549 RMS= 0.93496E-03 Markov E=    -424.2856306     t=   822228.8
Qu     202279 E=     -409.0529027740 steps=  557 RMS= 0.79917E-03 Markov E=    -424.2856306     t=   822230.6
Qu     202280 E=     -415.4075379519 steps=  486 RMS= 0.94373E-03 Markov E=    -424.2856306     t=   822232.1
Qu     202281 E=     -419.8260657014 steps=  364 RMS= 0.81435E-03 Markov E=    -424.2856306     t=   822233.1
Qu     202282 E=     -404.1441594440 steps=  597 RMS= 0.78993E-03 Markov E=    -424.2856306     t=   822235.0
Qu     202283 E=     -412.7921165728 steps=  507 RMS= 0.88676E-03 Markov E=    -424.2856306     t=   822236.6
Qu     202284 E=     -409.1368468817 steps=  540 RMS= 0.77348E-03 Markov E=    -424.2856306     t=   822238.3
Qu     202285 E=     -415.9698194634 steps=  353 RMS= 0.76996E-03 Markov E=    -424.2856306     t=   822239.2
Qu     202286 E=     -424.2856330339 steps=  291 RMS= 0.70022E-03 Markov E=    -424.2856306     t=   822240.0
Qu     202287 E=     -417.8655454795 steps=  310 RMS= 0.96749E-03 Markov E=    -424.2856330     t=   822240.8
Qu     202288 E=     -409.1358448187 steps=  529 RMS= 0.96593E-03 Markov E=    -424.2856330     t=   822242.4
Qu     202289 E=     -415.4201747278 steps=  400 RMS= 0.95006E-03 Markov E=    -424.2856330     t=   822243.6
Qu     202290 E=     -417.7472080138 steps=  355 RMS= 0.87975E-03 Markov E=    -424.2856330     t=   822244.5
Qu     202291 E=     -418.7029993813 steps=  567 RMS= 0.92645E-03 Markov E=    -424.2856330     t=   822246.4
Qu     202292 E=     -401.3827720255 steps= 1134 RMS= 0.89595E-03 Markov E=    -424.2856330     t=   822250.8
Qu     202293 E=     -413.5553365210 steps=  473 RMS= 0.74852E-03 Markov E=    -424.2856330     t=   822252.3
Qu     202294 E=     -418.1786426161 steps=  358 RMS= 0.84806E-03 Markov E=    -424.2856330     t=   822253.2
Qu     202295 E=     -406.8862408036 steps=  494 RMS= 0.85479E-03 Markov E=    -424.2856330     t=   822254.7
Qu     202296 E=     -411.3753115433 steps=  378 RMS= 0.99688E-03 Markov E=    -424.2856330     t=   822255.8
Qu     202297 E=     -419.3972253643 steps=  447 RMS= 0.93482E-03 Markov E=    -424.2856330     t=   822257.1
Qu     202298 E=     -409.9562169190 steps=  637 RMS= 0.87293E-03 Markov E=    -424.2856330     t=   822259.2
Qu     202299 E=     -396.2502000296 steps=  610 RMS= 0.89783E-03 Markov E=    -424.2856330     t=   822261.3
Qu     202300 E=     -417.7471972909 steps=  437 RMS= 0.96154E-03 Markov E=    -424.2856330     t=   822262.5
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     202301 E=     -415.7764061799 steps=  344 RMS= 0.98420E-03 Markov E=    -424.2856330     t=   822263.5
Qu     202302 E=     -420.5093988454 steps=  349 RMS= 0.92826E-03 Markov E=    -424.2856330     t=   822264.4
Qu     202303 E=     -415.2424429368 steps=  407 RMS= 0.75206E-03 Markov E=    -424.2856330     t=   822265.6
Qu     202304 E=     -398.8268014844 steps=  553 RMS= 0.89104E-03 Markov E=    -424.2856330     t=   822267.3
Qu     202305 E=     -397.7837401952 steps=  701 RMS= 0.70633E-03 Markov E=    -424.2856330     t=   822269.7
Qu     202306 E=     -402.1839490587 steps=  459 RMS= 0.94506E-03 Markov E=    -424.2856330     t=   822271.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202307  did not converge
Qu     202307 E=     -412.7069099535 steps=  985 RMS= 0.14995E-02 Markov E=    -424.2856330     t=   822274.9
Qu     202308 E=     -413.6170599068 steps=  537 RMS= 0.85952E-03 Markov E=    -424.2856330     t=   822276.6
Qu     202309 E=     -418.5579184454 steps=  305 RMS= 0.95210E-03 Markov E=    -424.2856330     t=   822277.3
Qu     202310 E=     -414.2163447361 steps=  449 RMS= 0.82691E-03 Markov E=    -424.2856330     t=   822278.7
Qu     202311 E=     -416.4955283923 steps=  503 RMS= 0.92348E-03 Markov E=    -424.2856330     t=   822280.2
Qu     202312 E=     -421.7193043478 steps=  350 RMS= 0.90978E-03 Markov E=    -424.2856330     t=   822281.2
Qu     202313 E=     -396.0082059603 steps=  798 RMS= 0.87535E-03 Markov E=    -424.2856330     t=   822284.0
Qu     202314 E=     -422.9741309856 steps=  269 RMS= 0.99206E-03 Markov E=    -424.2856330     t=   822284.7
Qu     202315 E=     -414.9481045923 steps=  343 RMS= 0.99474E-03 Markov E=    -422.9741310     t=   822285.6
Qu     202316 E=     -413.2360765613 steps=  430 RMS= 0.76425E-03 Markov E=    -422.9741310     t=   822286.8
Qu     202317 E=     -422.9741221001 steps=  272 RMS= 0.96677E-03 Markov E=    -422.9741310     t=   822287.5
Qu     202318 E=     -415.8944600248 steps=  424 RMS= 0.82927E-03 Markov E=    -422.9741221     t=   822288.7
Qu     202319 E=     -419.8260503373 steps=  355 RMS= 0.84728E-03 Markov E=    -422.9741221     t=   822289.7
Qu     202320 E=     -422.9741227554 steps=  292 RMS= 0.98528E-03 Markov E=    -422.9741221     t=   822290.4
Qu     202321 E=     -409.3590639591 steps=  344 RMS= 0.84425E-03 Markov E=    -422.9741228     t=   822291.3
Qu     202322 E=     -409.5271470271 steps=  331 RMS= 0.95929E-03 Markov E=    -422.9741228     t=   822292.2
Qu     202323 E=     -413.6127526908 steps=  414 RMS= 0.92143E-03 Markov E=    -422.9741228     t=   822293.3
Qu     202324 E=     -415.8944612936 steps=  477 RMS= 0.87911E-03 Markov E=    -422.9741228     t=   822294.8
Qu     202325 E=     -416.8596303680 steps=  422 RMS= 0.94992E-03 Markov E=    -422.9741228     t=   822296.0
Qu     202326 E=     -398.4947380799 steps=  679 RMS= 0.99068E-03 Markov E=    -422.9741228     t=   822298.3
Qu     202327 E=     -409.7334124111 steps=  513 RMS= 0.86475E-03 Markov E=    -422.9741228     t=   822299.9
Qu     202328 E=     -410.9720700912 steps=  427 RMS= 0.99826E-03 Markov E=    -422.9741228     t=   822301.1
Qu     202329 E=     -419.4364988776 steps=  374 RMS= 0.96642E-03 Markov E=    -422.9741228     t=   822302.1
Qu     202330 E=     -420.6038564863 steps=  358 RMS= 0.94932E-03 Markov E=    -422.9741228     t=   822303.3
Qu     202331 E=     -415.2424431576 steps=  467 RMS= 0.87064E-03 Markov E=    -420.6038565     t=   822304.7
Qu     202332 E=     -409.7712331255 steps=  554 RMS= 0.90570E-03 Markov E=    -420.6038565     t=   822306.5
Qu     202333 E=     -397.3801746622 steps=  631 RMS= 0.68545E-03 Markov E=    -420.6038565     t=   822308.6
Qu     202334 E=     -397.6222218445 steps=  469 RMS= 0.88951E-03 Markov E=    -420.6038565     t=   822309.9
Qu     202335 E=     -409.1051777257 steps=  492 RMS= 0.92758E-03 Markov E=    -420.6038565     t=   822311.4
Qu     202336 E=   148753.7249108642 steps= 3845 RMS= 0.88262E-03 Markov E=    -420.6038565     t=   822327.5
Qu     202337 E=     -408.4590573092 steps=  439 RMS= 0.65155E-03 Markov E=    -420.6038565     t=   822328.8
Qu     202338 E=     -410.3668350286 steps=  347 RMS= 0.96376E-03 Markov E=    -420.6038565     t=   822329.7
Qu     202339 E=     -414.6392133497 steps=  337 RMS= 0.94616E-03 Markov E=    -420.6038565     t=   822330.6
Qu     202340 E=     -420.6038234970 steps=  293 RMS= 0.98939E-03 Markov E=    -420.6038565     t=   822331.3
Qu     202341 E=     -398.2594663026 steps=  643 RMS= 0.77710E-03 Markov E=    -420.6038235     t=   822333.5
Qu     202342 E=     -413.7466535942 steps=  520 RMS= 0.94430E-03 Markov E=    -420.6038235     t=   822335.1
Qu     202343 E=     -415.5205909500 steps=  582 RMS= 0.80635E-03 Markov E=    -420.6038235     t=   822337.0
Qu     202344 E=     -407.5802821156 steps=  365 RMS= 0.99576E-03 Markov E=    -420.6038235     t=   822338.0
Qu     202345 E=     -407.3347786643 steps=  422 RMS= 0.83110E-03 Markov E=    -420.6038235     t=   822339.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202346  did not converge
Qu     202346 E=  1004231.6157240150 steps= 3243 RMS= 0.17462E-01 Markov E=    -420.6038235     t=   822353.8
Qu     202347 E=     -415.4074553428 steps=  432 RMS= 0.89700E-03 Markov E=    -420.6038235     t=   822355.0
Qu     202348 E=     -417.2613390928 steps=  371 RMS= 0.83617E-03 Markov E=    -420.6038235     t=   822356.0
Qu     202349 E=     -399.5513990448 steps=  641 RMS= 0.73247E-03 Markov E=    -420.6038235     t=   822358.2
Qu     202350 E=     -419.6538993892 steps=  398 RMS= 0.87713E-03 Markov E=    -420.6038235     t=   822359.3
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     202351 E=     -416.1398731371 steps=  498 RMS= 0.88849E-03 Markov E=    -420.6038235     t=   822360.8
Qu     202352 E=     -420.7683267252 steps=  308 RMS= 0.99005E-03 Markov E=    -420.6038235     t=   822361.6
Qu     202353 E=     -418.7029905905 steps=  595 RMS= 0.87631E-03 Markov E=    -420.7683267     t=   822363.6
Qu     202354 E=     -418.7591622192 steps=  441 RMS= 0.97647E-03 Markov E=    -418.7029906     t=   822364.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202355  did not converge
Qu     202355 E=  1032241.4825385080 steps= 7683 RMS= 0.51597E-01 Markov E=    -418.7591622     t=   822400.1
Qu     202356 E=     -417.9954640143 steps=  433 RMS= 0.87539E-03 Markov E=    -418.7591622     t=   822401.3
Qu     202357 E=     -416.2145465561 steps=  359 RMS= 0.96206E-03 Markov E=    -418.7591622     t=   822402.3
Qu     202358 E=     2078.2196147351 steps=  656 RMS= 0.87593E-03 Markov E=    -418.7591622     t=   822404.5
Qu     202359 E=     -416.1534415143 steps=  495 RMS= 0.87021E-03 Markov E=    -418.7591622     t=   822406.0
Qu     202360 E=     -416.1534395144 steps=  310 RMS= 0.90077E-03 Markov E=    -416.1534415     t=   822406.8
Qu     202361 E=     -414.1694914281 steps=  940 RMS= 0.98705E-03 Markov E=    -416.1534395     t=   822410.2
Qu     202362 E=     -413.3585356259 steps=  457 RMS= 0.99575E-03 Markov E=    -414.1694914     t=   822411.6
Qu     202363 E=     -413.8650331992 steps=  646 RMS= 0.88499E-03 Markov E=    -413.3585356     t=   822413.8
Qu     202364 E=     -388.6906810511 steps=  679 RMS= 0.82637E-03 Markov E=    -413.8650332     t=   822416.1
Qu     202365 E=     -414.4192798045 steps=  541 RMS= 0.93812E-03 Markov E=    -413.8650332     t=   822417.9
Qu     202366 E=     -414.2127033197 steps=  386 RMS= 0.93683E-03 Markov E=    -414.4192798     t=   822418.9
Qu     202367 E=     -414.2126993550 steps=  352 RMS= 0.94070E-03 Markov E=    -414.2127033     t=   822419.9
Qu     202368 E=     -414.2126753691 steps=  291 RMS= 0.97068E-03 Markov E=    -414.2126994     t=   822420.6
Qu     202369 E=     -414.2126868251 steps=  329 RMS= 0.74241E-03 Markov E=    -414.2126754     t=   822421.5
Qu     202370 E=     2090.2962908402 steps=  854 RMS= 0.68787E-03 Markov E=    -414.2126868     t=   822424.6
Qu     202371 E=     -412.0630190183 steps=  524 RMS= 0.96683E-03 Markov E=    -414.2126868     t=   822426.2
Qu     202372 E=     -414.2126902792 steps=  314 RMS= 0.97752E-03 Markov E=    -414.2126868     t=   822427.0
Qu     202373 E=     -414.2126741626 steps=  326 RMS= 0.75175E-03 Markov E=    -414.2126903     t=   822427.9
Qu     202374 E=     -411.9021180067 steps=  653 RMS= 0.94983E-03 Markov E=    -414.2126742     t=   822430.1
Qu     202375 E=     -411.9020841665 steps=  352 RMS= 0.96498E-03 Markov E=    -411.9021180     t=   822431.0
Qu     202376 E=     -411.9020979996 steps=  385 RMS= 0.68047E-03 Markov E=    -411.9020842     t=   822432.1
Qu     202377 E=     -411.9021080379 steps=  359 RMS= 0.90887E-03 Markov E=    -411.9020980     t=   822433.1
Qu     202378 E=     -411.9021052409 steps=  588 RMS= 0.84386E-03 Markov E=    -411.9021080     t=   822435.0
Qu     202379 E=     -411.4576903620 steps=  508 RMS= 0.71078E-03 Markov E=    -411.9021052     t=   822436.5
Qu     202380 E=     -414.7953507979 steps=  525 RMS= 0.98960E-03 Markov E=    -411.4576904     t=   822438.2
Qu     202381 E=     -414.7953363479 steps=  326 RMS= 0.96462E-03 Markov E=    -414.7953508     t=   822439.0
Qu     202382 E=     -414.7953463853 steps=  343 RMS= 0.85087E-03 Markov E=    -414.7953363     t=   822439.9
Qu     202383 E=     -414.7953520554 steps=  578 RMS= 0.73108E-03 Markov E=    -414.7953464     t=   822441.8
Qu     202384 E=     -413.9880672324 steps=  463 RMS= 0.88897E-03 Markov E=    -414.7953521     t=   822443.2
Qu     202385 E=     -394.6189751575 steps=  717 RMS= 0.73506E-03 Markov E=    -413.9880672     t=   822445.7
Qu     202386 E=     -413.5145548273 steps=  422 RMS= 0.68589E-03 Markov E=    -413.9880672     t=   822446.9
Qu     202387 E=     -413.5072177103 steps=  339 RMS= 0.92173E-03 Markov E=    -413.5145548     t=   822447.8
Qu     202388 E=     -413.5071772160 steps=  407 RMS= 0.91370E-03 Markov E=    -413.5072177     t=   822448.9
Qu     202389 E=     -410.4299053841 steps=  377 RMS= 0.90876E-03 Markov E=    -413.5071772     t=   822449.9
Qu     202390 E=     -413.9880405545 steps=  420 RMS= 0.93319E-03 Markov E=    -413.5071772     t=   822451.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202391  did not converge
Qu     202391 E=     -401.5175826988 steps=  987 RMS=  1.0861     Markov E=    -413.9880406     t=   822454.8
Qu     202392 E=     -396.8936427954 steps=  728 RMS= 0.92931E-03 Markov E=    -413.9880406     t=   822457.3
Qu     202393 E=     -413.0383079903 steps=  346 RMS= 0.84470E-03 Markov E=    -413.9880406     t=   822458.2
Qu     202394 E=     -417.8283226388 steps=  361 RMS= 0.93226E-03 Markov E=    -413.9880406     t=   822459.1
Qu     202395 E=     -413.5407543497 steps=  359 RMS= 0.80829E-03 Markov E=    -417.8283226     t=   822460.1
Qu     202396 E=     -416.1803666879 steps=  441 RMS= 0.80111E-03 Markov E=    -417.8283226     t=   822461.3
Qu     202397 E=     -417.8282945326 steps=  279 RMS= 0.96519E-03 Markov E=    -417.8283226     t=   822462.0
Qu     202398 E=     -417.8283178740 steps=  313 RMS= 0.74161E-03 Markov E=    -417.8282945     t=   822462.8
Qu     202399 E=     -414.6638069017 steps=  610 RMS= 0.95618E-03 Markov E=    -417.8283179     t=   822464.7
Qu     202400 E=     -417.8283244369 steps=  341 RMS= 0.95634E-03 Markov E=    -417.8283179     t=   822465.6
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     202401 E=     -393.3543452492 steps=  353 RMS= 0.90529E-03 Markov E=    -417.8283244     t=   822466.6
Qu     202402 E=     -414.8683343630 steps=  418 RMS= 0.98353E-03 Markov E=    -417.8283244     t=   822467.7
Qu     202403 E=     -411.5507565337 steps=  626 RMS= 0.84193E-03 Markov E=    -414.8683344     t=   822469.7
Qu     202404 E=     -417.9459418156 steps=  598 RMS= 0.99895E-03 Markov E=    -414.8683344     t=   822471.7
Qu     202405 E=     -414.6818387368 steps=  480 RMS= 0.77903E-03 Markov E=    -417.9459418     t=   822473.1
Qu     202406 E=     -385.2582875092 steps=  503 RMS= 0.97966E-03 Markov E=    -414.6818387     t=   822474.6
Qu     202407 E=     -404.4311568618 steps=  650 RMS= 0.88149E-03 Markov E=    -414.6818387     t=   822476.8
Qu     202408 E=     -414.6818599197 steps=  355 RMS= 0.80022E-03 Markov E=    -414.6818387     t=   822477.7
Qu     202409 E=     -414.6818426871 steps=  312 RMS= 0.95887E-03 Markov E=    -414.6818599     t=   822478.5
Qu     202410 E=     -411.0823210464 steps=  699 RMS= 0.97477E-03 Markov E=    -414.6818427     t=   822481.0
Qu     202411 E=     -418.0852685512 steps=  401 RMS= 0.95901E-03 Markov E=    -414.6818427     t=   822482.1
Qu     202412 E=     -417.6800279805 steps=  392 RMS= 0.96089E-03 Markov E=    -418.0852686     t=   822483.1
Qu     202413 E=     -393.4034638725 steps=  570 RMS= 0.82643E-03 Markov E=    -417.6800280     t=   822484.9
Qu     202414 E=     -411.0823290834 steps=  476 RMS= 0.97044E-03 Markov E=    -417.6800280     t=   822486.3
Qu     202415 E=     -416.0401575936 steps=  396 RMS= 0.76711E-03 Markov E=    -417.6800280     t=   822487.4
Qu     202416 E=     -392.2881699135 steps=  627 RMS= 0.99500E-03 Markov E=    -417.6800280     t=   822489.4
Qu     202417 E=     -417.2761525808 steps=  387 RMS= 0.85744E-03 Markov E=    -417.6800280     t=   822490.5
Qu     202418 E=     -417.6800332295 steps=  475 RMS= 0.83513E-03 Markov E=    -417.2761526     t=   822491.9
Qu     202419 E=     -417.6800381898 steps=  320 RMS= 0.99199E-03 Markov E=    -417.6800332     t=   822492.8
Qu     202420 E=     -408.1260562423 steps=  674 RMS= 0.97536E-03 Markov E=    -417.6800382     t=   822495.1
Qu     202421 E=     -417.6800277305 steps=  301 RMS= 0.88996E-03 Markov E=    -417.6800382     t=   822495.8
Qu     202422 E=     -418.0852651619 steps=  424 RMS= 0.91066E-03 Markov E=    -417.6800277     t=   822497.0
Qu     202423 E=     -412.9186911800 steps=  476 RMS= 0.80290E-03 Markov E=    -418.0852652     t=   822498.4
Qu     202424 E=     -414.8683826286 steps=  397 RMS= 0.94020E-03 Markov E=    -418.0852652     t=   822499.5
Qu     202425 E=     2082.3682850059 steps=  637 RMS= 0.97656E-03 Markov E=    -418.0852652     t=   822501.6
Qu     202426 E=     -418.0852842693 steps=  479 RMS= 0.98664E-03 Markov E=    -418.0852652     t=   822503.0
Qu     202427 E=     -415.9834035181 steps=  371 RMS= 0.96386E-03 Markov E=    -418.0852843     t=   822504.0
Qu     202428 E=     -415.0720007786 steps=  438 RMS= 0.91816E-03 Markov E=    -415.9834035     t=   822505.3
Qu     202429 E=     -415.4180269891 steps=  580 RMS= 0.83092E-03 Markov E=    -415.9834035     t=   822507.1
Qu     202430 E=     -415.4180169811 steps=  362 RMS= 0.92143E-03 Markov E=    -415.4180270     t=   822508.1
Qu     202431 E=     -415.4180198448 steps=  359 RMS= 0.82299E-03 Markov E=    -415.4180170     t=   822509.1
Qu     202432 E=     -418.7365879785 steps=  325 RMS= 0.95854E-03 Markov E=    -415.4180198     t=   822509.9
Qu     202433 E=     -415.4180203581 steps=  478 RMS= 0.99016E-03 Markov E=    -418.7365880     t=   822511.3
Qu     202434 E=     -415.6894246320 steps=  757 RMS= 0.77274E-03 Markov E=    -415.4180204     t=   822514.0
Qu     202435 E=     -416.8739435481 steps=  527 RMS= 0.91528E-03 Markov E=    -415.6894246     t=   822515.6
Qu     202436 E=     2071.5420334769 steps=  882 RMS= 0.94000E-03 Markov E=    -416.8739435     t=   822518.9
Qu     202437 E=     -416.8739315274 steps=  372 RMS= 0.98018E-03 Markov E=    -416.8739435     t=   822519.9
Qu     202438 E=     -416.8739275328 steps=  379 RMS= 0.98727E-03 Markov E=    -416.8739315     t=   822520.9
Qu     202439 E=     2078.4509583162 steps=  419 RMS= 0.97084E-03 Markov E=    -416.8739275     t=   822522.1
Qu     202440 E=     -416.8573937955 steps=  666 RMS= 0.95359E-03 Markov E=    -416.8739275     t=   822524.3
Qu     202441 E=     -419.9313514768 steps=  442 RMS= 0.95414E-03 Markov E=    -416.8573938     t=   822525.6
Qu     202442 E=     -419.9312859106 steps=  314 RMS= 0.85776E-03 Markov E=    -419.9313515     t=   822526.4
Qu     202443 E=     -405.8530993613 steps=  670 RMS= 0.84756E-03 Markov E=    -419.9312859     t=   822528.7
Qu     202444 E=     -408.2383947762 steps=  443 RMS= 0.86873E-03 Markov E=    -419.9312859     t=   822529.9
Qu     202445 E=     -416.6029474223 steps=  391 RMS= 0.91815E-03 Markov E=    -419.9312859     t=   822531.0
Qu     202446 E=     -419.9313551320 steps=  354 RMS= 0.73051E-03 Markov E=    -419.9312859     t=   822531.9
Qu     202447 E=     -412.7553867274 steps=  648 RMS= 0.95323E-03 Markov E=    -419.9313551     t=   822534.1
Qu     202448 E=     -419.9312886952 steps=  313 RMS= 0.97965E-03 Markov E=    -419.9313551     t=   822534.8
Qu     202449 E=     -416.6029707681 steps=  506 RMS= 0.91091E-03 Markov E=    -419.9312887     t=   822536.4
Qu     202450 E=     -365.1702238005 steps= 1078 RMS= 0.91625E-03 Markov E=    -416.6029708     t=   822540.4
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     202451 E=     -403.0923604921 steps=  626 RMS= 0.80306E-03 Markov E=    -416.6029708     t=   822542.5
Qu     202452 E=     -415.6315236924 steps=  416 RMS= 0.78230E-03 Markov E=    -416.6029708     t=   822543.7
Qu     202453 E=     -415.3382542519 steps=  447 RMS= 0.91980E-03 Markov E=    -415.6315237     t=   822545.0
Qu     202454 E=     -411.5740290369 steps=  480 RMS= 0.91554E-03 Markov E=    -415.3382543     t=   822546.4
Qu     202455 E=     -396.6900263133 steps= 1001 RMS= 0.81671E-03 Markov E=    -415.3382543     t=   822550.1
Qu     202456 E=     -415.3382342069 steps=  391 RMS= 0.84401E-03 Markov E=    -415.3382543     t=   822551.2
Qu     202457 E=     2963.0101997435 steps=  694 RMS= 0.59973E-03 Markov E=    -415.3382342     t=   822553.6
Qu     202458 E=     -395.7479862775 steps=  500 RMS= 0.99329E-03 Markov E=    -415.3382342     t=   822555.1
Qu     202459 E=     -415.6315315623 steps=  457 RMS= 0.84505E-03 Markov E=    -415.3382342     t=   822556.5
Qu     202460 E=     -415.2069142519 steps=  497 RMS= 0.99412E-03 Markov E=    -415.6315316     t=   822558.0
Qu     202461 E=     -415.6315367282 steps=  387 RMS= 0.91521E-03 Markov E=    -415.2069143     t=   822559.1
Qu     202462 E=     -415.6315238362 steps=  382 RMS= 0.90875E-03 Markov E=    -415.6315367     t=   822560.1
Qu     202463 E=     -407.6598446406 steps=  703 RMS= 0.93509E-03 Markov E=    -415.6315238     t=   822562.6
WARNING - Quench  202464  did not converge
Qu     202464 E=   563050.7552643114 steps=10000 RMS= 0.39496     Markov E=    -415.6315238     t=   822608.6
Qu     202465 E=     -415.6315385790 steps=  452 RMS= 0.90900E-03 Markov E=    -415.6315238     t=   822609.9
Qu     202466 E=     -414.8973406703 steps=  443 RMS= 0.67867E-03 Markov E=    -415.6315386     t=   822611.2
Qu     202467 E=     -415.6315267407 steps=  411 RMS= 0.96156E-03 Markov E=    -414.8973407     t=   822612.3
Qu     202468 E=     -415.6315393436 steps=  420 RMS= 0.86079E-03 Markov E=    -415.6315267     t=   822613.5
Qu     202469 E=     -414.0827327674 steps=  653 RMS= 0.90216E-03 Markov E=    -415.6315393     t=   822615.7
Qu     202470 E=     -408.5681375015 steps=  327 RMS= 0.93812E-03 Markov E=    -414.0827328     t=   822616.6
Qu     202471 E=     -414.0674521195 steps=  301 RMS= 0.79957E-03 Markov E=    -414.0827328     t=   822617.3
Qu     202472 E=     -409.3043061876 steps=  394 RMS= 0.93322E-03 Markov E=    -414.0674521     t=   822618.4
Qu     202473 E=     -414.9295594742 steps=  339 RMS= 0.88355E-03 Markov E=    -414.0674521     t=   822619.3
Qu     202474 E=     -414.9295608196 steps=  373 RMS= 0.97766E-03 Markov E=    -414.9295595     t=   822620.3
Qu     202475 E=     -414.9295555220 steps=  575 RMS= 0.85755E-03 Markov E=    -414.9295608     t=   822622.2
Qu     202476 E=     -402.5604229647 steps=  427 RMS= 0.98287E-03 Markov E=    -414.9295555     t=   822623.4
Qu     202477 E=     -414.9295620708 steps=  413 RMS= 0.92282E-03 Markov E=    -414.9295555     t=   822624.5
Qu     202478 E=     -411.3398988876 steps=  329 RMS= 0.96862E-03 Markov E=    -414.9295621     t=   822625.4
Qu     202479 E=     -414.9295644657 steps=  390 RMS= 0.99655E-03 Markov E=    -414.9295621     t=   822626.5
Qu     202480 E=     -412.2128539918 steps=  404 RMS= 0.80151E-03 Markov E=    -414.9295645     t=   822627.6
Qu     202481 E=     -412.2128585602 steps=  336 RMS= 0.90605E-03 Markov E=    -412.2128540     t=   822628.5
Qu     202482 E=     -411.3966788910 steps=  361 RMS= 0.92683E-03 Markov E=    -412.2128586     t=   822629.4
Qu     202483 E=     -416.6029493172 steps=  438 RMS= 0.97886E-03 Markov E=    -412.2128586     t=   822630.7
Qu     202484 E=     -416.8739443476 steps=  371 RMS= 0.92347E-03 Markov E=    -416.6029493     t=   822631.7
Qu     202485 E=     -415.6315460367 steps=  447 RMS= 0.84455E-03 Markov E=    -416.8739443     t=   822633.0
Qu     202486 E=     -395.9624845780 steps=  488 RMS= 0.91511E-03 Markov E=    -415.6315460     t=   822634.4
Qu     202487 E=     -415.6315309022 steps=  335 RMS= 0.87548E-03 Markov E=    -415.6315460     t=   822635.3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202488  did not converge
Qu     202488 E=  1032242.6357578870 steps= 7149 RMS= 0.15068E-01 Markov E=    -415.6315309     t=   822668.1
Qu     202489 E=     -415.0138804219 steps=  482 RMS= 0.78181E-03 Markov E=    -415.6315309     t=   822669.5
Qu     202490 E=     -403.6612039703 steps=  407 RMS= 0.87619E-03 Markov E=    -415.6315309     t=   822670.7
Qu     202491 E=     -415.6315358144 steps=  343 RMS= 0.84220E-03 Markov E=    -415.6315309     t=   822671.6
Qu     202492 E=     -400.8101250724 steps=  710 RMS= 0.76580E-03 Markov E=    -415.6315358     t=   822674.1
Qu     202493 E=     -406.9280700873 steps=  712 RMS= 0.91700E-03 Markov E=    -415.6315358     t=   822676.5
Qu     202494 E=     -412.8193834479 steps=  360 RMS= 0.90164E-03 Markov E=    -415.6315358     t=   822677.5
Qu     202495 E=     -419.4608722546 steps=  316 RMS= 0.99258E-03 Markov E=    -415.6315358     t=   822678.3
Qu     202496 E=     -419.4608803291 steps=  303 RMS= 0.99256E-03 Markov E=    -419.4608723     t=   822679.1
Qu     202497 E=     -416.8739181978 steps=  414 RMS= 0.94870E-03 Markov E=    -419.4608803     t=   822680.3
Qu     202498 E=     -419.4608646720 steps=  380 RMS= 0.99516E-03 Markov E=    -419.4608803     t=   822681.3
Qu     202499 E=     -399.1430597774 steps=  490 RMS= 0.99021E-03 Markov E=    -419.4608647     t=   822682.8
Qu     202500 E=     -413.7913868429 steps=  553 RMS= 0.91619E-03 Markov E=    -419.4608647     t=   822684.6
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     202501 E=     -400.7896086658 steps=  692 RMS= 0.99366E-03 Markov E=    -419.4608647     t=   822687.1
Qu     202502 E=     -419.4608901582 steps=  338 RMS= 0.68597E-03 Markov E=    -419.4608647     t=   822688.0
Qu     202503 E=     -419.4608945503 steps=  312 RMS= 0.81625E-03 Markov E=    -419.4608902     t=   822688.8
Qu     202504 E=     -412.8193734819 steps=  385 RMS= 0.82984E-03 Markov E=    -419.4608946     t=   822689.9
Qu     202505 E=     -419.4608844647 steps=  313 RMS= 0.73409E-03 Markov E=    -419.4608946     t=   822690.7
Qu     202506 E=     -411.6254567017 steps=  562 RMS= 0.97335E-03 Markov E=    -419.4608845     t=   822692.5
Qu     202507 E=     -416.7208016524 steps=  452 RMS= 0.93577E-03 Markov E=    -419.4608845     t=   822693.8
Qu     202508 E=     -419.9313580335 steps=  403 RMS= 0.79391E-03 Markov E=    -419.4608845     t=   822694.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202509  did not converge
Qu     202509 E=   557867.7812045880 steps= 6400 RMS= 0.16674E-01 Markov E=    -419.9313580     t=   822724.6
Qu     202510 E=     2072.6740576855 steps=  686 RMS= 0.92126E-03 Markov E=    -419.9313580     t=   822726.9
Qu     202511 E=     -419.9313371399 steps=  320 RMS= 0.97113E-03 Markov E=    -419.9313580     t=   822727.7
Qu     202512 E=     -419.9313527933 steps=  397 RMS= 0.87101E-03 Markov E=    -419.9313371     t=   822728.8
Qu     202513 E=     -417.6149863965 steps=  672 RMS= 0.99287E-03 Markov E=    -419.9313528     t=   822731.1
Qu     202514 E=     -416.7492976658 steps=  593 RMS= 0.75725E-03 Markov E=    -419.9313528     t=   822733.1
Qu     202515 E=     -416.6029528837 steps=  401 RMS= 0.99571E-03 Markov E=    -419.9313528     t=   822734.2
Qu     202516 E=     -405.7291540078 steps=  485 RMS= 0.78844E-03 Markov E=    -419.9313528     t=   822735.6
Qu     202517 E=     -416.8739302014 steps=  389 RMS= 0.82852E-03 Markov E=    -419.9313528     t=   822736.7
Qu     202518 E=     -419.9313470976 steps=  362 RMS= 0.95534E-03 Markov E=    -419.9313528     t=   822737.7
Qu     202519 E=     -416.6029803457 steps=  489 RMS= 0.94822E-03 Markov E=    -419.9313471     t=   822739.4
Qu     202520 E=     -416.6029770719 steps=  395 RMS= 0.67103E-03 Markov E=    -419.9313471     t=   822740.6
Qu     202521 E=     -417.3045651992 steps=  343 RMS= 0.86398E-03 Markov E=    -419.9313471     t=   822741.6
Qu     202522 E=     -415.2781765649 steps=  675 RMS= 0.83413E-03 Markov E=    -417.3045652     t=   822744.3
Qu     202523 E=     -417.3045554133 steps=  314 RMS= 0.86502E-03 Markov E=    -417.3045652     t=   822745.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202524  did not converge
Qu     202524 E=   981805.3408208662 steps= 9762 RMS= 0.16927E-01 Markov E=    -417.3045554     t=   822800.0
Qu     202525 E=     -411.6254498263 steps=  589 RMS= 0.96256E-03 Markov E=    -417.3045554     t=   822802.3
Qu     202526 E=     -417.3045462351 steps=  326 RMS= 0.93468E-03 Markov E=    -417.3045554     t=   822803.2
Qu     202527 E=     -405.8239201739 steps=  497 RMS= 0.98209E-03 Markov E=    -417.3045462     t=   822804.9
Qu     202528 E=     -419.0828777409 steps=  431 RMS= 0.83567E-03 Markov E=    -417.3045462     t=   822806.3
Qu     202529 E=     -413.6078774191 steps=  683 RMS= 0.74520E-03 Markov E=    -419.0828777     t=   822809.0
Qu     202530 E=     -418.8287574933 steps=  654 RMS= 0.90924E-03 Markov E=    -419.0828777     t=   822811.6
Qu     202531 E=     -417.4911673184 steps=  294 RMS= 0.98437E-03 Markov E=    -418.8287575     t=   822812.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202532  did not converge
Qu     202532 E=  1006036.2676462240 steps= 7179 RMS= 0.23340E-01 Markov E=    -418.8287575     t=   822852.7
Qu     202533 E=     -400.9186026626 steps=  439 RMS= 0.83576E-03 Markov E=    -418.8287575     t=   822854.1
Qu     202534 E=     -416.6648585624 steps=  373 RMS= 0.99850E-03 Markov E=    -418.8287575     t=   822855.2
Qu     202535 E=     -418.8199025496 steps=  625 RMS= 0.99117E-03 Markov E=    -418.8287575     t=   822857.6
Qu     202536 E=     -415.1027521899 steps=  431 RMS= 0.95880E-03 Markov E=    -418.8199025     t=   822859.0
Qu     202537 E=     -418.2662670020 steps=  373 RMS= 0.79191E-03 Markov E=    -418.8199025     t=   822860.1
Qu     202538 E=     -413.6719343753 steps=  768 RMS= 0.92108E-03 Markov E=    -418.8199025     t=   822863.3
Qu     202539 E=     -419.2595412810 steps=  465 RMS= 0.71979E-03 Markov E=    -418.8199025     t=   822864.8
Qu     202540 E=     -410.2144065446 steps=  495 RMS= 0.74854E-03 Markov E=    -419.2595413     t=   822866.5
Qu     202541 E=     -414.6294794781 steps=  496 RMS= 0.92973E-03 Markov E=    -419.2595413     t=   822868.3
Qu     202542 E=     -419.2589819261 steps=  755 RMS= 0.71343E-03 Markov E=    -419.2595413     t=   822871.5
Qu     202543 E=     -415.8484434136 steps=  495 RMS= 0.99928E-03 Markov E=    -419.2589819     t=   822873.3
Qu     202544 E=     -408.3661952758 steps=  767 RMS= 0.71801E-03 Markov E=    -419.2589819     t=   822876.6
Qu     202545 E=     -411.5766370709 steps=  558 RMS= 0.89773E-03 Markov E=    -419.2589819     t=   822878.7
Qu     202546 E=     -406.5338698208 steps=  467 RMS= 0.96923E-03 Markov E=    -419.2589819     t=   822880.3
Qu     202547 E=     -415.8229640437 steps=  294 RMS= 0.83835E-03 Markov E=    -419.2589819     t=   822881.1
Qu     202548 E=     -419.2595218552 steps=  285 RMS= 0.88220E-03 Markov E=    -419.2589819     t=   822881.8
Qu     202549 E=     -414.2300075486 steps=  400 RMS= 0.90460E-03 Markov E=    -419.2595219     t=   822883.1
Qu     202550 E=     -400.5554835552 steps=  873 RMS= 0.98275E-03 Markov E=    -414.2300075     t=   822887.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     202551 E=     -418.8838322104 steps=  408 RMS= 0.94840E-03 Markov E=    -414.2300075     t=   822888.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202552  did not converge
Qu     202552 E=   400969.2048386025 steps= 6758 RMS= 0.15306E-01 Markov E=    -418.8838322     t=   822927.0
Qu     202553 E=     -418.8838405211 steps=  402 RMS= 0.88679E-03 Markov E=    -418.8838322     t=   822928.3
Qu     202554 E=     -418.5135238980 steps=  696 RMS= 0.88115E-03 Markov E=    -418.8838405     t=   822931.1
Qu     202555 E=     -418.5135336662 steps=  433 RMS= 0.70424E-03 Markov E=    -418.5135239     t=   822932.5
Qu     202556 E=     -396.4155311792 steps=  556 RMS= 0.92413E-03 Markov E=    -418.5135337     t=   822934.5
Qu     202557 E=     -415.3345885109 steps=  612 RMS= 0.94848E-03 Markov E=    -418.5135337     t=   822936.8
Qu     202558 E=     -413.0180975292 steps=  531 RMS= 0.81898E-03 Markov E=    -415.3345885     t=   822938.6
Qu     202559 E=     -413.0178711695 steps=  417 RMS= 0.94019E-03 Markov E=    -413.0180975     t=   822939.9
Qu     202560 E=     -418.5135357552 steps=  687 RMS= 0.56765E-03 Markov E=    -413.0178712     t=   822942.7
Qu     202561 E=     -409.6038027603 steps=  603 RMS= 0.93241E-03 Markov E=    -418.5135358     t=   822945.0
Qu     202562 E=     -413.0181077902 steps=  461 RMS= 0.95106E-03 Markov E=    -418.5135358     t=   822946.5
Qu     202563 E=     -418.5135193666 steps=  609 RMS= 0.91557E-03 Markov E=    -413.0181078     t=   822948.9
Qu     202564 E=     -411.7765395807 steps=  385 RMS= 0.97077E-03 Markov E=    -418.5135194     t=   822950.1
Qu     202565 E=     -418.5135304495 steps=  657 RMS= 0.72745E-03 Markov E=    -418.5135194     t=   822952.7
Qu     202566 E=     -417.8906353460 steps=  776 RMS= 0.91199E-03 Markov E=    -418.5135304     t=   822956.0
Qu     202567 E=     -411.9863162802 steps=  391 RMS= 0.89867E-03 Markov E=    -417.8906353     t=   822957.2
Qu     202568 E=     -408.2764650296 steps=  453 RMS= 0.97045E-03 Markov E=    -417.8906353     t=   822958.7
Qu     202569 E=     -417.8906006671 steps=  335 RMS= 0.97343E-03 Markov E=    -417.8906353     t=   822959.7
Qu     202570 E=     -411.9880711393 steps=  731 RMS= 0.85737E-03 Markov E=    -417.8906007     t=   822962.7
Qu     202571 E=     -412.5008150770 steps=  643 RMS= 0.86044E-03 Markov E=    -417.8906007     t=   822965.4
Qu     202572 E=     -403.6365094171 steps=  447 RMS= 0.79272E-03 Markov E=    -417.8906007     t=   822966.9
Qu     202573 E=     -417.8906385203 steps=  496 RMS= 0.94396E-03 Markov E=    -417.8906007     t=   822968.6
Qu     202574 E=     -418.5135288480 steps=  802 RMS= 0.57778E-03 Markov E=    -417.8906385     t=   822972.1
Qu     202575 E=     -409.2328006840 steps=  768 RMS= 0.98349E-03 Markov E=    -418.5135288     t=   822975.3
Qu     202576 E=     6998.6768668879 steps=  744 RMS= 0.67410E-03 Markov E=    -418.5135288     t=   822978.5
Qu     202577 E=     -414.7141720414 steps=  637 RMS= 0.82232E-03 Markov E=    -418.5135288     t=   822981.0
Qu     202578 E=     -412.9438245574 steps=  464 RMS= 0.82034E-03 Markov E=    -418.5135288     t=   822982.6
Qu     202579 E=     -409.7220583682 steps=  897 RMS= 0.74282E-03 Markov E=    -418.5135288     t=   822986.5
Qu     202580 E=     -392.3689992097 steps=  618 RMS= 0.87385E-03 Markov E=    -418.5135288     t=   822988.9
Qu     202581 E=     -411.9961460801 steps=  473 RMS= 0.98819E-03 Markov E=    -418.5135288     t=   822990.5
Qu     202582 E=     -401.8096308051 steps=  362 RMS= 0.83249E-03 Markov E=    -418.5135288     t=   822991.6
Qu     202583 E=     -418.5134887274 steps=  302 RMS= 0.96995E-03 Markov E=    -418.5135288     t=   822992.4
Qu     202584 E=     -418.5134911410 steps=  313 RMS= 0.97271E-03 Markov E=    -418.5134887     t=   822993.2
Qu     202585 E=     -418.5135075020 steps=  358 RMS= 0.70563E-03 Markov E=    -418.5134911     t=   822994.3
Qu     202586 E=     -413.0180878723 steps=  715 RMS= 0.96668E-03 Markov E=    -418.5135075     t=   822997.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202587  did not converge
Qu     202587 E=  1027415.6665609220 steps= 7868 RMS= 0.16497E-01 Markov E=    -418.5135075     t=   823042.4
Qu     202588 E=     -418.5135202986 steps=  424 RMS= 0.90846E-03 Markov E=    -418.5135075     t=   823043.8
Qu     202589 E=     -418.5135252982 steps=  352 RMS= 0.80195E-03 Markov E=    -418.5135203     t=   823044.8
Qu     202590 E=     -405.3179716921 steps=  402 RMS= 0.95820E-03 Markov E=    -418.5135253     t=   823046.1
Qu     202591 E=     -418.5134948339 steps=  861 RMS= 0.88422E-03 Markov E=    -418.5135253     t=   823049.8
Qu     202592 E=     -418.5135254075 steps=  430 RMS= 0.93714E-03 Markov E=    -418.5134948     t=   823051.1
Qu     202593 E=     -409.6038157867 steps=  554 RMS= 0.92455E-03 Markov E=    -418.5135254     t=   823053.2
Qu     202594 E=     -418.5135246634 steps=  365 RMS= 0.94980E-03 Markov E=    -418.5135254     t=   823054.3
Qu     202595 E=     -397.3503745219 steps=  638 RMS= 0.99684E-03 Markov E=    -418.5135247     t=   823056.7
Qu     202596 E=     -418.5135103308 steps=  327 RMS= 0.97083E-03 Markov E=    -418.5135247     t=   823057.6
Qu     202597 E=     -403.6893674068 steps=  940 RMS= 0.95778E-03 Markov E=    -418.5135103     t=   823061.7
Qu     202598 E=     -413.0948275880 steps=  459 RMS= 0.83751E-03 Markov E=    -418.5135103     t=   823063.2
Qu     202599 E=     -412.4475892813 steps=  508 RMS= 0.94699E-03 Markov E=    -418.5135103     t=   823065.0
Qu     202600 E=     -411.9231040418 steps=  611 RMS= 0.95366E-03 Markov E=    -418.5135103     t=   823067.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     202601 E=     -418.5135178886 steps=  389 RMS= 0.74516E-03 Markov E=    -418.5135103     t=   823068.5
Qu     202602 E=     -413.0180949964 steps=  538 RMS= 0.85002E-03 Markov E=    -418.5135179     t=   823070.5
Qu     202603 E=     -418.5135297365 steps=  519 RMS= 0.75278E-03 Markov E=    -418.5135179     t=   823072.3
Qu     202604 E=     -415.3345133609 steps=  374 RMS= 0.88861E-03 Markov E=    -418.5135297     t=   823073.4
Qu     202605 E=     -407.5032873205 steps=  904 RMS= 0.81643E-03 Markov E=    -418.5135297     t=   823077.2
Qu     202606 E=     -405.8466483385 steps=  779 RMS= 0.87895E-03 Markov E=    -418.5135297     t=   823080.4
Qu     202607 E=     -418.5135066949 steps=  459 RMS= 0.98641E-03 Markov E=    -418.5135297     t=   823082.0
Qu     202608 E=     -413.0671651583 steps=  707 RMS= 0.95883E-03 Markov E=    -418.5135067     t=   823084.8
Qu     202609 E=     -418.5135358162 steps=  671 RMS= 0.61675E-03 Markov E=    -418.5135067     t=   823087.5
Qu     202610 E=     -418.5135386503 steps=  947 RMS= 0.87963E-03 Markov E=    -418.5135358     t=   823091.7
Qu     202611 E=     3262.3939851029 steps=  724 RMS= 0.94216E-03 Markov E=    -418.5135387     t=   823094.7
Qu     202612 E=     -418.5135241822 steps=  467 RMS= 0.86526E-03 Markov E=    -418.5135387     t=   823096.3
Qu     202613 E=     -416.7640953886 steps=  515 RMS= 0.85797E-03 Markov E=    -418.5135242     t=   823098.2
Qu     202614 E=     -410.4422774094 steps=  486 RMS= 0.82470E-03 Markov E=    -418.5135242     t=   823099.8
Qu     202615 E=     -395.9596883678 steps=  815 RMS= 0.60533E-03 Markov E=    -418.5135242     t=   823103.4
Qu     202616 E=     -401.6569839507 steps=  807 RMS= 0.88680E-03 Markov E=    -418.5135242     t=   823106.8
Qu     202617 E=     -417.5140469123 steps=  407 RMS= 0.85799E-03 Markov E=    -418.5135242     t=   823108.1
Qu     202618 E=     -396.7028065429 steps=  817 RMS= 0.99385E-03 Markov E=    -417.5140469     t=   823111.6
Qu     202619 E=     -404.1942361591 steps=  839 RMS= 0.80316E-03 Markov E=    -417.5140469     t=   823115.4
Qu     202620 E=     -395.0099755815 steps=  642 RMS= 0.87254E-03 Markov E=    -417.5140469     t=   823117.8
Qu     202621 E=     -400.5593537833 steps=  862 RMS= 0.98717E-03 Markov E=    -417.5140469     t=   823121.7
Qu     202622 E=     -411.6171652641 steps=  725 RMS= 0.96321E-03 Markov E=    -417.5140469     t=   823124.7
Qu     202623 E=     -417.5140525720 steps=  379 RMS= 0.95940E-03 Markov E=    -417.5140469     t=   823125.8
Qu     202624 E=     -413.0350692561 steps=  495 RMS= 0.82927E-03 Markov E=    -417.5140526     t=   823127.3
Qu     202625 E=     -396.8124060455 steps=  708 RMS= 0.82104E-03 Markov E=    -417.5140526     t=   823129.7
Qu     202626 E=     -395.8662063292 steps=  783 RMS= 0.98567E-03 Markov E=    -417.5140526     t=   823132.4
Qu     202627 E=     -404.2582816867 steps=  779 RMS= 0.57208E-03 Markov E=    -417.5140526     t=   823135.1
Qu     202628 E=     2068.5016541674 steps=  789 RMS= 0.85931E-03 Markov E=    -417.5140526     t=   823137.8
Qu     202629 E=     -413.0350059213 steps=  628 RMS= 0.94278E-03 Markov E=    -417.5140526     t=   823139.9
Qu     202630 E=     -417.5140394258 steps=  363 RMS= 0.98171E-03 Markov E=    -417.5140526     t=   823140.8
Qu     202631 E=     -393.8616163023 steps=  714 RMS= 0.81322E-03 Markov E=    -417.5140394     t=   823143.3
Qu     202632 E=     -394.4317880562 steps=  504 RMS= 0.88394E-03 Markov E=    -417.5140394     t=   823144.8
Qu     202633 E=     -404.9625020095 steps=  745 RMS= 0.73656E-03 Markov E=    -417.5140394     t=   823147.3
Qu     202634 E=     -413.0350607344 steps=  548 RMS= 0.85145E-03 Markov E=    -417.5140394     t=   823149.1
Qu     202635 E=     -412.1680143153 steps=  724 RMS= 0.79549E-03 Markov E=    -417.5140394     t=   823151.5
Qu     202636 E=     -417.5140782988 steps=  498 RMS= 0.94975E-03 Markov E=    -417.5140394     t=   823153.0
Qu     202637 E=     -413.0058162133 steps=  743 RMS= 0.84534E-03 Markov E=    -417.5140783     t=   823155.6
Qu     202638 E=     -416.7937229692 steps=  553 RMS= 0.89899E-03 Markov E=    -417.5140783     t=   823157.3
Qu     202639 E=     -417.5140546901 steps=  379 RMS= 0.97482E-03 Markov E=    -417.5140783     t=   823158.3
Qu     202640 E=     -417.5140228309 steps=  391 RMS= 0.85740E-03 Markov E=    -417.5140547     t=   823159.4
Qu     202641 E=     -412.3736396925 steps=  810 RMS= 0.71041E-03 Markov E=    -417.5140228     t=   823162.2
Qu     202642 E=     -413.0350510737 steps=  579 RMS= 0.83186E-03 Markov E=    -417.5140228     t=   823164.1
Qu     202643 E=     2961.6970377169 steps=  874 RMS= 0.68023E-03 Markov E=    -417.5140228     t=   823167.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202644  did not converge
Qu     202644 E=   148937.2441242234 steps= 4399 RMS= 0.15989E-02 Markov E=    -417.5140228     t=   823187.5
Qu     202645 E=     -410.7739773020 steps=  803 RMS= 0.62631E-03 Markov E=    -417.5140228     t=   823190.4
Qu     202646 E=     -404.6164810603 steps=  484 RMS= 0.75353E-03 Markov E=    -417.5140228     t=   823191.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202647  did not converge
Qu     202647 E=   564365.0068431686 steps= 5618 RMS= 0.20657E-01 Markov E=    -417.5140228     t=   823217.0
Qu     202648 E=     -411.4124473970 steps=  489 RMS= 0.94964E-03 Markov E=    -417.5140228     t=   823218.5
Qu     202649 E=     -417.5140670823 steps=  483 RMS= 0.99257E-03 Markov E=    -417.5140228     t=   823219.9
Qu     202650 E=     -417.5140496322 steps=  362 RMS= 0.89541E-03 Markov E=    -417.5140671     t=   823220.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     202651 E=     2507.3757057182 steps=  856 RMS= 0.71777E-03 Markov E=    -417.5140496     t=   823223.9
Qu     202652 E=     -413.0350313112 steps=  641 RMS= 0.80916E-03 Markov E=    -417.5140496     t=   823226.0
Qu     202653 E=     -403.7021773693 steps=  580 RMS= 0.88142E-03 Markov E=    -417.5140496     t=   823227.8
Qu     202654 E=     -403.3042122148 steps=  582 RMS= 0.92590E-03 Markov E=    -417.5140496     t=   823229.7
Qu     202655 E=     -416.1878535098 steps=  381 RMS= 0.94060E-03 Markov E=    -417.5140496     t=   823230.7
Qu     202656 E=     -417.5140341031 steps=  389 RMS= 0.84842E-03 Markov E=    -417.5140496     t=   823231.7
Qu     202657 E=     -413.1157114696 steps=  653 RMS= 0.80904E-03 Markov E=    -417.5140341     t=   823233.9
Qu     202658 E=     -417.5142433368 steps=  602 RMS= 0.77856E-03 Markov E=    -417.5140341     t=   823235.8
Qu     202659 E=     -417.5140607706 steps=  360 RMS= 0.85036E-03 Markov E=    -417.5142433     t=   823236.7
Qu     202660 E=     -416.1878693217 steps=  349 RMS= 0.83721E-03 Markov E=    -417.5140608     t=   823237.6
Qu     202661 E=     -411.6172204227 steps= 1126 RMS= 0.70873E-03 Markov E=    -416.1878693     t=   823241.8
Qu     202662 E=     -413.3143946207 steps=  548 RMS= 0.82357E-03 Markov E=    -416.1878693     t=   823243.5
Qu     202663 E=     -413.9514907224 steps=  338 RMS= 0.94066E-03 Markov E=    -413.3143946     t=   823244.4
Qu     202664 E=     3300.4079496054 steps=  606 RMS= 0.98003E-03 Markov E=    -413.9514907     t=   823246.3
Qu     202665 E=     -413.9515295543 steps=  441 RMS= 0.86820E-03 Markov E=    -413.9514907     t=   823247.6
Qu     202666 E=     -413.3144242271 steps=  503 RMS= 0.76268E-03 Markov E=    -413.9515296     t=   823249.1
Qu     202667 E=     -398.4816193232 steps=  657 RMS= 0.66819E-03 Markov E=    -413.3144242     t=   823251.3
WARNING - Quench  202668  did not converge
Qu     202668 E=   558693.7113350566 steps=10000 RMS= 0.40706     Markov E=    -413.3144242     t=   823296.2
Qu     202669 E=     3258.6220015298 steps=  785 RMS= 0.97817E-03 Markov E=    -413.3144242     t=   823298.9
Qu     202670 E=     -413.3144178873 steps=  481 RMS= 0.98371E-03 Markov E=    -413.3144242     t=   823300.3
Qu     202671 E=     -406.6241424199 steps=  488 RMS= 0.91716E-03 Markov E=    -413.3144179     t=   823301.8
Qu     202672 E=     -401.6842571320 steps=  956 RMS= 0.93618E-03 Markov E=    -413.3144179     t=   823305.3
Qu     202673 E=     -413.3143998406 steps=  428 RMS= 0.74213E-03 Markov E=    -413.3144179     t=   823306.5
Qu     202674 E=     -395.2027408971 steps=  608 RMS= 0.87950E-03 Markov E=    -413.3143998     t=   823308.4
Qu     202675 E=     -411.9777411404 steps=  453 RMS= 0.82241E-03 Markov E=    -413.3143998     t=   823309.7
Qu     202676 E=     -413.3143955140 steps=  503 RMS= 0.90254E-03 Markov E=    -413.3143998     t=   823311.2
Qu     202677 E=     -411.5358104860 steps=  432 RMS= 0.97946E-03 Markov E=    -413.3143955     t=   823312.6
Qu     202678 E=     -413.9515483617 steps=  552 RMS= 0.84533E-03 Markov E=    -413.3143955     t=   823314.7
Qu     202679 E=     -413.3144364944 steps=  462 RMS= 0.76864E-03 Markov E=    -413.9515484     t=   823316.2
Qu     202680 E=     -413.3144035726 steps=  365 RMS= 0.97534E-03 Markov E=    -413.3144365     t=   823317.3
Qu     202681 E=     -413.3144311116 steps=  464 RMS= 0.97703E-03 Markov E=    -413.3144036     t=   823318.9
Qu     202682 E=     -392.9991082951 steps=  508 RMS= 0.86636E-03 Markov E=    -413.3144311     t=   823320.6
Qu     202683 E=     -399.3996910337 steps=  561 RMS= 0.94582E-03 Markov E=    -413.3144311     t=   823322.6
Qu     202684 E=     -413.9515313776 steps=  300 RMS= 0.95078E-03 Markov E=    -413.3144311     t=   823323.4
Qu     202685 E=     -410.1336527017 steps=  378 RMS= 0.96723E-03 Markov E=    -413.9515314     t=   823324.6
Qu     202686 E=     -413.9515290871 steps=  441 RMS= 0.76966E-03 Markov E=    -413.9515314     t=   823326.0
Qu     202687 E=     -413.9516173468 steps=  621 RMS= 0.76831E-03 Markov E=    -413.9515291     t=   823328.3
Qu     202688 E=     -409.7471969188 steps=  394 RMS= 0.91766E-03 Markov E=    -413.9516173     t=   823329.5
Qu     202689 E=     -395.7816002821 steps=  698 RMS= 0.96432E-03 Markov E=    -413.9516173     t=   823332.4
Qu     202690 E=     -413.9515332361 steps=  305 RMS= 0.85307E-03 Markov E=    -413.9516173     t=   823333.2
Qu     202691 E=     -413.9514853394 steps=  337 RMS= 0.99889E-03 Markov E=    -413.9515332     t=   823334.2
Qu     202692 E=     -413.9515288019 steps=  450 RMS= 0.91133E-03 Markov E=    -413.9514853     t=   823335.6
Qu     202693 E=     -413.9515109548 steps=  341 RMS= 0.96531E-03 Markov E=    -413.9515288     t=   823336.6
Qu     202694 E=     -413.9515294593 steps=  314 RMS= 0.91874E-03 Markov E=    -413.9515110     t=   823337.5
Qu     202695 E=     -385.4726712358 steps=  763 RMS= 0.93203E-03 Markov E=    -413.9515295     t=   823340.6
Qu     202696 E=     -408.1198173008 steps=  625 RMS= 0.91487E-03 Markov E=    -413.9515295     t=   823343.0
Qu     202697 E=     -413.9515453342 steps=  492 RMS= 0.76788E-03 Markov E=    -413.9515295     t=   823344.7
Qu     202698 E=     -413.3144279555 steps=  455 RMS= 0.77713E-03 Markov E=    -413.9515453     t=   823346.2
Qu     202699 E=     -413.9515335657 steps=  394 RMS= 0.89330E-03 Markov E=    -413.9515453     t=   823347.4
Qu     202700 E=     -405.2761341708 steps=  792 RMS= 0.94798E-03 Markov E=    -413.9515336     t=   823350.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     202701 E=     -413.9515420955 steps=  428 RMS= 0.67017E-03 Markov E=    -413.9515336     t=   823352.2
Qu     202702 E=     -402.6616256489 steps=  539 RMS= 0.92648E-03 Markov E=    -413.9515421     t=   823354.1
Qu     202703 E=     2092.4690656975 steps=  617 RMS= 0.81688E-03 Markov E=    -413.9515421     t=   823356.5
Qu     202704 E=     -413.9534629279 steps=  591 RMS= 0.87734E-03 Markov E=    -413.9515421     t=   823358.7
Qu     202705 E=     -413.3144051930 steps=  349 RMS= 0.87133E-03 Markov E=    -413.9534629     t=   823359.7
Qu     202706 E=     -416.2361412652 steps=  407 RMS= 0.67746E-03 Markov E=    -413.9534629     t=   823360.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202707  did not converge
Qu     202707 E=   555558.1414536458 steps= 7565 RMS= 0.20717E-02 Markov E=    -416.2361413     t=   823402.7
Qu     202708 E=     -413.9515270947 steps=  434 RMS= 0.96839E-03 Markov E=    -416.2361413     t=   823404.1
Qu     202709 E=     2087.4499791799 steps=  515 RMS= 0.90321E-03 Markov E=    -413.9515271     t=   823406.0
Qu     202710 E=     -411.9777363097 steps=  365 RMS= 0.88264E-03 Markov E=    -413.9515271     t=   823407.1
Qu     202711 E=     -379.7832817273 steps=  715 RMS= 0.94275E-03 Markov E=    -413.9515271     t=   823410.0
Qu     202712 E=     -413.9515412385 steps=  378 RMS= 0.96285E-03 Markov E=    -413.9515271     t=   823411.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202713  did not converge
Qu     202713 E=   418354.8467660604 steps= 7443 RMS= 0.12090E-01 Markov E=    -413.9515412     t=   823453.2
Qu     202714 E=     -395.4982889959 steps=  420 RMS= 0.90186E-03 Markov E=    -413.9515412     t=   823454.5
Qu     202715 E=     -413.9514893347 steps=  263 RMS= 0.97764E-03 Markov E=    -413.9515412     t=   823455.2
Qu     202716 E=     -413.9515342595 steps=  302 RMS= 0.88698E-03 Markov E=    -413.9514893     t=   823456.0
Qu     202717 E=     -394.0339830816 steps=  902 RMS= 0.61175E-03 Markov E=    -413.9515343     t=   823459.9
Qu     202718 E=     -413.3144314410 steps=  475 RMS= 0.76093E-03 Markov E=    -413.9515343     t=   823461.5
Qu     202719 E=     -413.3144279171 steps=  421 RMS= 0.99155E-03 Markov E=    -413.3144314     t=   823462.8
Qu     202720 E=     -401.7865945545 steps=  527 RMS= 0.98596E-03 Markov E=    -413.3144279     t=   823464.7
Qu     202721 E=     -416.2361187475 steps=  361 RMS= 0.97853E-03 Markov E=    -413.3144279     t=   823465.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202722  did not converge
Qu     202722 E=   564365.2481674399 steps= 5797 RMS= 0.73978E-02 Markov E=    -416.2361187     t=   823497.5
Qu     202723 E=     -411.9777402435 steps=  432 RMS= 0.72942E-03 Markov E=    -416.2361187     t=   823498.9
Qu     202724 E=     -396.2713587284 steps=  469 RMS= 0.85266E-03 Markov E=    -416.2361187     t=   823500.3
Qu     202725 E=     -397.0770246719 steps=  680 RMS= 0.70859E-03 Markov E=    -416.2361187     t=   823503.1
Qu     202726 E=     -407.2809633298 steps=  416 RMS= 0.92691E-03 Markov E=    -416.2361187     t=   823504.4
Qu     202727 E=     -409.7278876971 steps=  524 RMS= 0.64344E-03 Markov E=    -416.2361187     t=   823506.3
Qu     202728 E=     -413.9515445868 steps=  438 RMS= 0.90793E-03 Markov E=    -416.2361187     t=   823507.7
Qu     202729 E=     -391.9865927810 steps=  430 RMS= 0.94616E-03 Markov E=    -416.2361187     t=   823509.1
Qu     202730 E=     -404.2991637631 steps=  686 RMS= 0.95730E-03 Markov E=    -416.2361187     t=   823511.9
Qu     202731 E=     -409.0346528190 steps=  738 RMS= 0.78780E-03 Markov E=    -416.2361187     t=   823515.0
Qu     202732 E=     3266.9833103259 steps=  840 RMS= 0.79302E-03 Markov E=    -416.2361187     t=   823518.6
Qu     202733 E=     -409.3989292341 steps=  518 RMS= 0.94600E-03 Markov E=    -416.2361187     t=   823520.5
Qu     202734 E=     -416.2361416819 steps=  519 RMS= 0.83983E-03 Markov E=    -416.2361187     t=   823522.4
Qu     202735 E=     -413.7715358420 steps=  473 RMS= 0.98147E-03 Markov E=    -416.2361417     t=   823524.0
Qu     202736 E=     -404.4089045661 steps=  523 RMS= 0.94448E-03 Markov E=    -416.2361417     t=   823525.9
Qu     202737 E=     -417.5965070558 steps=  346 RMS= 0.93685E-03 Markov E=    -416.2361417     t=   823526.8
Qu     202738 E=     -417.5965198663 steps=  368 RMS= 0.97401E-03 Markov E=    -417.5965071     t=   823527.9
Qu     202739 E=     -411.7604422911 steps=  447 RMS= 0.89193E-03 Markov E=    -417.5965199     t=   823529.2
Qu     202740 E=     -398.7401175520 steps=  557 RMS= 0.93559E-03 Markov E=    -417.5965199     t=   823531.0
Qu     202741 E=     -410.7179053744 steps=  516 RMS= 0.96142E-03 Markov E=    -417.5965199     t=   823532.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202742  did not converge
Qu     202742 E=   557937.0408734182 steps= 7502 RMS= 0.84425E-02 Markov E=    -417.5965199     t=   823564.6
Qu     202743 E=     -405.1607337388 steps=  779 RMS= 0.96175E-03 Markov E=    -417.5965199     t=   823567.1
Qu     202744 E=     -406.4630731000 steps=  593 RMS= 0.85614E-03 Markov E=    -417.5965199     t=   823569.0
Qu     202745 E=     -407.6682667326 steps=  492 RMS= 0.82502E-03 Markov E=    -417.5965199     t=   823570.5
Qu     202746 E=     -398.2123403732 steps=  760 RMS= 0.99146E-03 Markov E=    -417.5965199     t=   823573.0
Qu     202747 E=     -412.6883420778 steps=  470 RMS= 0.91756E-03 Markov E=    -417.5965199     t=   823574.4
Qu     202748 E=     -404.2202212895 steps=  393 RMS= 0.94494E-03 Markov E=    -417.5965199     t=   823575.5
Qu     202749 E=     2952.5300102005 steps=  463 RMS= 0.84430E-03 Markov E=    -417.5965199     t=   823576.8
Qu     202750 E=     -409.3852705254 steps=  395 RMS= 0.97732E-03 Markov E=    -417.5965199     t=   823577.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     202751 E=     -409.7750053748 steps=  564 RMS= 0.81881E-03 Markov E=    -417.5965199     t=   823579.7
Qu     202752 E=     -417.5964989606 steps=  311 RMS= 0.77603E-03 Markov E=    -417.5965199     t=   823580.5
Qu     202753 E=     -401.8770302140 steps=  473 RMS= 0.99793E-03 Markov E=    -417.5964990     t=   823581.8
Qu     202754 E=     -390.6381846223 steps=  868 RMS= 0.92132E-03 Markov E=    -417.5964990     t=   823584.9
Qu     202755 E=     -411.7604376913 steps=  649 RMS= 0.72613E-03 Markov E=    -417.5964990     t=   823587.0
Qu     202756 E=     -417.2472211075 steps=  397 RMS= 0.91184E-03 Markov E=    -417.5964990     t=   823588.1
Qu     202757 E=     -399.6844128317 steps=  771 RMS= 0.97755E-03 Markov E=    -417.5964990     t=   823590.9
Qu     202758 E=     -414.5115313589 steps=  742 RMS= 0.95649E-03 Markov E=    -417.5964990     t=   823593.4
Qu     202759 E=     -417.5965163783 steps=  359 RMS= 0.93616E-03 Markov E=    -417.5964990     t=   823594.4
Qu     202760 E=     -406.8659846068 steps=  814 RMS= 0.88225E-03 Markov E=    -417.5965164     t=   823597.2
Qu     202761 E=     -405.2492841108 steps=  545 RMS= 0.89437E-03 Markov E=    -417.5965164     t=   823599.0
Qu     202762 E=     -403.3490908590 steps=  489 RMS= 0.53250E-03 Markov E=    -417.5965164     t=   823600.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202763  did not converge
Qu     202763 E=   557728.1693926459 steps= 6540 RMS= 0.62611E-02 Markov E=    -417.5965164     t=   823629.3
Qu     202764 E=     -417.5965067946 steps=  404 RMS= 0.92574E-03 Markov E=    -417.5965164     t=   823630.4
Qu     202765 E=     -411.7604258584 steps=  407 RMS= 0.79043E-03 Markov E=    -417.5965068     t=   823631.5
Qu     202766 E=     -417.5965299762 steps=  367 RMS= 0.72396E-03 Markov E=    -417.5965068     t=   823632.5
Qu     202767 E=     -398.8291745272 steps=  440 RMS= 0.91748E-03 Markov E=    -417.5965300     t=   823633.7
Qu     202768 E=     -420.4087489703 steps=  397 RMS= 0.87965E-03 Markov E=    -417.5965300     t=   823634.8
Qu     202769 E=     -385.2828743506 steps=  899 RMS= 0.65739E-03 Markov E=    -420.4087490     t=   823638.0
Qu     202770 E=     -410.4345933306 steps=  547 RMS= 0.97370E-03 Markov E=    -420.4087490     t=   823639.7
Qu     202771 E=     -411.4015620404 steps=  315 RMS= 0.88766E-03 Markov E=    -420.4087490     t=   823640.5
Qu     202772 E=     -423.2299251316 steps=  421 RMS= 0.72621E-03 Markov E=    -420.4087490     t=   823641.7
Qu     202773 E=     -423.0301180090 steps=  348 RMS= 0.91988E-03 Markov E=    -423.2299251     t=   823642.6
Qu     202774 E=     -419.4466399035 steps=  445 RMS= 0.94263E-03 Markov E=    -423.0301180     t=   823643.9
Qu     202775 E=     -384.8893422266 steps=  726 RMS= 0.86151E-03 Markov E=    -423.0301180     t=   823646.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202776  did not converge
Qu     202776 E=  1027414.5285326740 steps= 9338 RMS= 0.36648E-01 Markov E=    -423.0301180     t=   823688.8
Qu     202777 E=     -421.1585599312 steps=  337 RMS= 0.97258E-03 Markov E=    -423.0301180     t=   823689.7
Qu     202778 E=     -418.0470918060 steps=  409 RMS= 0.93415E-03 Markov E=    -421.1585599     t=   823690.8
Qu     202779 E=     -410.2465474758 steps=  397 RMS= 0.90709E-03 Markov E=    -421.1585599     t=   823691.9
Qu     202780 E=     -412.9436071641 steps=  470 RMS= 0.98701E-03 Markov E=    -421.1585599     t=   823693.3
Qu     202781 E=     -420.5459382444 steps=  693 RMS= 0.89357E-03 Markov E=    -421.1585599     t=   823695.6
Qu     202782 E=     -400.1621011862 steps=  482 RMS= 0.84056E-03 Markov E=    -421.1585599     t=   823697.0
Qu     202783 E=     -409.7299391892 steps=  387 RMS= 0.97244E-03 Markov E=    -421.1585599     t=   823698.0
Qu     202784 E=     -421.1585507743 steps=  247 RMS= 0.89018E-03 Markov E=    -421.1585599     t=   823698.6
Qu     202785 E=     -408.3150352069 steps=  636 RMS= 0.86136E-03 Markov E=    -421.1585508     t=   823700.7
Qu     202786 E=     -415.8065699433 steps=  297 RMS= 0.51831E-03 Markov E=    -421.1585508     t=   823701.4
Qu     202787 E=     -400.1621012247 steps=  540 RMS= 0.98410E-03 Markov E=    -421.1585508     t=   823703.1
Qu     202788 E=     -403.6279239252 steps=  756 RMS= 0.53628E-03 Markov E=    -421.1585508     t=   823705.6
Qu     202789 E=     -402.5769024071 steps=  653 RMS= 0.94001E-03 Markov E=    -421.1585508     t=   823707.8
Qu     202790 E=     -417.0309620794 steps=  369 RMS= 0.99328E-03 Markov E=    -421.1585508     t=   823708.8
Qu     202791 E=     -415.7839556810 steps=  379 RMS= 0.96467E-03 Markov E=    -421.1585508     t=   823709.8
Qu     202792 E=     -421.1585581777 steps=  300 RMS= 0.90777E-03 Markov E=    -421.1585508     t=   823710.5
Qu     202793 E=     -399.4412781557 steps=  485 RMS= 0.79241E-03 Markov E=    -421.1585582     t=   823711.9
Qu     202794 E=     -405.1030927092 steps=  386 RMS= 0.80063E-03 Markov E=    -421.1585582     t=   823713.0
Qu     202795 E=     -399.2332298447 steps=  430 RMS= 0.96828E-03 Markov E=    -421.1585582     t=   823714.2
Qu     202796 E=     -416.6842739820 steps=  722 RMS= 0.91420E-03 Markov E=    -421.1585582     t=   823716.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202797  did not converge
Qu     202797 E=   564360.2435078139 steps= 5305 RMS= 0.43750E-02 Markov E=    -421.1585582     t=   823739.8
Qu     202798 E=     -417.3924738684 steps=  508 RMS= 0.99211E-03 Markov E=    -421.1585582     t=   823741.4
Qu     202799 E=     -419.8514161244 steps=  365 RMS= 0.90644E-03 Markov E=    -421.1585582     t=   823742.3
Qu     202800 E=     -402.0988158394 steps=  498 RMS= 0.90514E-03 Markov E=    -421.1585582     t=   823743.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     202801 E=     -422.9861801169 steps=  372 RMS= 0.97029E-03 Markov E=    -421.1585582     t=   823744.9
Qu     202802 E=     -415.4612791279 steps=  611 RMS= 0.94062E-03 Markov E=    -422.9861801     t=   823746.9
Qu     202803 E=     -408.6219055870 steps=  775 RMS= 0.86797E-03 Markov E=    -422.9861801     t=   823749.6
Qu     202804 E=     -415.0077231645 steps=  329 RMS= 0.96064E-03 Markov E=    -422.9861801     t=   823750.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202805  did not converge
Qu     202805 E=   557942.8205458828 steps= 6914 RMS= 0.77710E-02 Markov E=    -422.9861801     t=   823780.5
Qu     202806 E=     -410.3576958000 steps=  419 RMS= 0.71857E-03 Markov E=    -422.9861801     t=   823781.7
Qu     202807 E=     -409.6449528952 steps=  373 RMS= 0.80242E-03 Markov E=    -422.9861801     t=   823782.7
Qu     202808 E=     -383.8702998957 steps=  726 RMS= 0.70217E-03 Markov E=    -422.9861801     t=   823785.1
Qu     202809 E=     -409.6449385454 steps=  467 RMS= 0.90699E-03 Markov E=    -422.9861801     t=   823786.5
Qu     202810 E=     -414.1606659065 steps=  777 RMS= 0.97866E-03 Markov E=    -422.9861801     t=   823789.2
Qu     202811 E=     -401.2802864596 steps=  523 RMS= 0.96468E-03 Markov E=    -422.9861801     t=   823790.8
Qu     202812 E=     -419.3518158287 steps=  451 RMS= 0.96683E-03 Markov E=    -422.9861801     t=   823792.1
Qu     202813 E=     -420.7365220581 steps=  312 RMS= 0.76491E-03 Markov E=    -422.9861801     t=   823792.9
Qu     202814 E=     -416.4532267731 steps=  369 RMS= 0.85189E-03 Markov E=    -422.9861801     t=   823793.9
Qu     202815 E=     -409.6448835413 steps=  389 RMS= 0.85398E-03 Markov E=    -422.9861801     t=   823794.9
Qu     202816 E=     -391.0852014293 steps=  435 RMS= 0.98993E-03 Markov E=    -422.9861801     t=   823796.2
Qu     202817 E=     -405.6394438632 steps=  864 RMS= 0.99592E-03 Markov E=    -422.9861801     t=   823799.3
Qu     202818 E=     -414.3368508852 steps=  345 RMS= 0.82954E-03 Markov E=    -422.9861801     t=   823800.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202819  did not converge
Qu     202819 E=   602592.9445519169 steps= 6139 RMS= 0.20866E-01 Markov E=    -422.9861801     t=   823827.3
Qu     202820 E=     -416.0670811461 steps=  360 RMS= 0.94568E-03 Markov E=    -422.9861801     t=   823828.3
Qu     202821 E=     -421.5994173393 steps=  330 RMS= 0.91216E-03 Markov E=    -422.9861801     t=   823829.1
Qu     202822 E=     -409.6449226014 steps=  423 RMS= 0.97074E-03 Markov E=    -422.9861801     t=   823830.3
Qu     202823 E=     -414.9849137163 steps=  347 RMS= 0.92260E-03 Markov E=    -422.9861801     t=   823831.2
Qu     202824 E=     -403.9764303499 steps=  503 RMS= 0.79561E-03 Markov E=    -422.9861801     t=   823832.7
Qu     202825 E=     -412.5960264911 steps=  371 RMS= 0.79571E-03 Markov E=    -422.9861801     t=   823833.7
Qu     202826 E=     -410.0423380592 steps=  677 RMS= 0.72255E-03 Markov E=    -422.9861801     t=   823836.0
Qu     202827 E=     -412.2633875477 steps=  432 RMS= 0.95929E-03 Markov E=    -422.9861801     t=   823837.2
Qu     202828 E=     -415.0893331990 steps=  418 RMS= 0.90349E-03 Markov E=    -422.9861801     t=   823838.3
Qu     202829 E=     -411.8945341869 steps=  386 RMS= 0.78744E-03 Markov E=    -422.9861801     t=   823839.4
Qu     202830 E=     -412.7882218959 steps=  777 RMS= 0.96873E-03 Markov E=    -422.9861801     t=   823842.1
Qu     202831 E=     -401.4949147742 steps=  534 RMS= 0.90480E-03 Markov E=    -422.9861801     t=   823843.7
Qu     202832 E=     -423.1164416601 steps=  500 RMS= 0.97134E-03 Markov E=    -422.9861801     t=   823845.3
Qu     202833 E=     -416.2496072341 steps=  382 RMS= 0.92551E-03 Markov E=    -423.1164417     t=   823846.3
Qu     202834 E=     -410.7488231816 steps=  497 RMS= 0.78631E-03 Markov E=    -423.1164417     t=   823847.7
Qu     202835 E=     -405.7801634039 steps=  659 RMS= 0.80424E-03 Markov E=    -423.1164417     t=   823849.9
Qu     202836 E=     3287.6392615464 steps=  478 RMS= 0.79176E-03 Markov E=    -423.1164417     t=   823851.3
Qu     202837 E=     -410.8097012834 steps=  511 RMS= 0.98512E-03 Markov E=    -423.1164417     t=   823852.8
Qu     202838 E=     -409.8452662182 steps=  505 RMS= 0.94385E-03 Markov E=    -423.1164417     t=   823854.3
Qu     202839 E=     -410.8705144343 steps=  391 RMS= 0.97271E-03 Markov E=    -423.1164417     t=   823855.4
Qu     202840 E=     -423.1164316539 steps=  290 RMS= 0.98920E-03 Markov E=    -423.1164417     t=   823856.1
Qu     202841 E=     -410.8692883563 steps=  576 RMS= 0.92015E-03 Markov E=    -423.1164317     t=   823858.0
Qu     202842 E=     -423.1164307286 steps=  316 RMS= 0.91522E-03 Markov E=    -423.1164317     t=   823858.8
Qu     202843 E=     -413.5416683589 steps=  366 RMS= 0.94554E-03 Markov E=    -423.1164307     t=   823859.8
Qu     202844 E=     2078.6673173269 steps=  785 RMS= 0.73694E-03 Markov E=    -423.1164307     t=   823862.5
Qu     202845 E=     -414.2111161627 steps=  707 RMS= 0.59127E-03 Markov E=    -423.1164307     t=   823864.9
Qu     202846 E=     -417.3924708968 steps=  451 RMS= 0.98135E-03 Markov E=    -423.1164307     t=   823866.2
Qu     202847 E=     -408.3025593789 steps=  508 RMS= 0.96052E-03 Markov E=    -423.1164307     t=   823867.7
Qu     202848 E=     -422.5259682608 steps=  318 RMS= 0.89200E-03 Markov E=    -423.1164307     t=   823868.5
Qu     202849 E=     -423.1164237910 steps=  360 RMS= 0.97003E-03 Markov E=    -422.5259683     t=   823869.5
Qu     202850 E=     -403.9897277964 steps=  504 RMS= 0.98034E-03 Markov E=    -423.1164238     t=   823871.0
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     202851 E=     -416.8681633418 steps=  341 RMS= 0.87772E-03 Markov E=    -423.1164238     t=   823871.9
Qu     202852 E=     -412.4425539410 steps=  398 RMS= 0.94477E-03 Markov E=    -423.1164238     t=   823872.9
Qu     202853 E=     -408.1834373209 steps=  536 RMS= 0.94552E-03 Markov E=    -423.1164238     t=   823874.6
Qu     202854 E=     -413.1580487278 steps=  486 RMS= 0.90000E-03 Markov E=    -423.1164238     t=   823876.0
Qu     202855 E=     -418.6535188347 steps=  341 RMS= 0.94510E-03 Markov E=    -423.1164238     t=   823876.9
Qu     202856 E=     -415.4459295933 steps=  400 RMS= 0.87326E-03 Markov E=    -423.1164238     t=   823878.0
Qu     202857 E=     -415.0475323820 steps=  310 RMS= 0.96061E-03 Markov E=    -423.1164238     t=   823878.8
Qu     202858 E=     -408.9950188711 steps=  516 RMS= 0.76677E-03 Markov E=    -423.1164238     t=   823880.4
Qu     202859 E=     -419.3518166482 steps=  303 RMS= 0.86440E-03 Markov E=    -423.1164238     t=   823881.1
Qu     202860 E=     -423.1164288589 steps=  314 RMS= 0.91819E-03 Markov E=    -423.1164238     t=   823881.9
Qu     202861 E=     -408.3025677672 steps=  580 RMS= 0.87923E-03 Markov E=    -423.1164289     t=   823883.7
Qu     202862 E=     -410.5664608858 steps=  337 RMS= 0.99618E-03 Markov E=    -423.1164289     t=   823884.6
Qu     202863 E=     -406.0642139314 steps=  459 RMS= 0.83662E-03 Markov E=    -423.1164289     t=   823885.9
Qu     202864 E=     -414.8220245773 steps=  365 RMS= 0.88346E-03 Markov E=    -423.1164289     t=   823886.9
Qu     202865 E=     -410.7488083939 steps=  463 RMS= 0.93407E-03 Markov E=    -423.1164289     t=   823888.2
Qu     202866 E=     -405.0757140316 steps=  498 RMS= 0.92326E-03 Markov E=    -423.1164289     t=   823889.7
Qu     202867 E=     -411.6899087278 steps=  290 RMS= 0.92287E-03 Markov E=    -423.1164289     t=   823890.4
Qu     202868 E=     -422.5259694150 steps=  315 RMS= 0.80777E-03 Markov E=    -423.1164289     t=   823891.2
Qu     202869 E=     -410.7488113211 steps=  352 RMS= 0.99813E-03 Markov E=    -422.5259694     t=   823892.1
Qu     202870 E=     -422.5259365423 steps=  287 RMS= 0.95138E-03 Markov E=    -422.5259694     t=   823892.8
Qu     202871 E=     -410.7488157528 steps=  422 RMS= 0.81579E-03 Markov E=    -422.5259365     t=   823894.0
Qu     202872 E=     -415.4268995854 steps=  370 RMS= 0.97053E-03 Markov E=    -422.5259365     t=   823895.0
Qu     202873 E=     -400.1512309066 steps=  831 RMS= 0.74772E-03 Markov E=    -422.5259365     t=   823897.9
Qu     202874 E=     -411.1899420051 steps=  368 RMS= 0.98520E-03 Markov E=    -422.5259365     t=   823898.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  202875  did not converge
Qu     202875 E=  1865457.7359195320 steps= 9028 RMS= 0.67228E-01 Markov E=    -422.5259365     t=   823939.0
Qu     202876 E=     -401.8493759007 steps=  821 RMS= 0.88876E-03 Markov E=    -422.5259365     t=   823941.9
Qu     202877 E=     -422.5259756567 steps=  307 RMS= 0.85089E-03 Markov E=    -422.5259365     t=   823942.7
Qu     202878 E=     3290.0648323943 steps=  640 RMS= 0.83425E-03 Markov E=    -422.5259757     t=   823944.8
Qu     202879 E=     -400.8670219329 steps=  863 RMS= 0.74362E-03 Markov E=    -422.5259757     t=   823947.9
Qu     202880 E=     2098.4056981116 steps=  508 RMS= 0.90793E-03 Markov E=    -422.5259757     t=   823949.4
Qu     202881 E=     -410.7488235171 steps=  520 RMS= 0.93270E-03 Markov E=    -422.5259757     t=   823951.0
Qu     202882 E=     -411.3761616703 steps=  403 RMS= 0.97512E-03 Markov E=    -422.5259757     t=   823952.1
Qu     202883 E=     -423.1164100687 steps=  318 RMS= 0.85564E-03 Markov E=    -422.5259757     t=   823952.9
Qu     202884 E=     -421.4386632327 steps=  343 RMS= 0.98040E-03 Markov E=    -423.1164101     t=   823953.8
Qu     202885 E=     -423.1164209146 steps=  362 RMS= 0.74835E-03 Markov E=    -423.1164101     t=   823954.8
Qu     202886 E=     -422.5259341311 steps=  309 RMS= 0.93693E-03 Markov E=    -423.1164209     t=   823955.6
Qu     202887 E=     -393.5647043316 steps= 1249 RMS= 0.35831E-03 Markov E=    -423.1164209     t=   823960.2
Qu     202888 E=     -414.4072357343 steps=  457 RMS= 0.96391E-03 Markov E=    -423.1164209     t=   823961.6
Qu     202889 E=     -423.1164116358 steps=  452 RMS= 0.84324E-03 Markov E=    -423.1164209     t=   823962.9
Qu     202890 E=     -409.3552808966 steps=  537 RMS= 0.98187E-03 Markov E=    -423.1164116     t=   823964.5
Qu     202891 E=     -414.4673102149 steps=  693 RMS= 0.78430E-03 Markov E=    -423.1164116     t=   823966.9
Qu     202892 E=     -391.6517055820 steps=  847 RMS= 0.97684E-03 Markov E=    -423.1164116     t=   823969.9
Qu     202893 E=     -423.1162838381 steps=  874 RMS= 0.99529E-03 Markov E=    -423.1164116     t=   823973.1
Qu     202894 E=     -413.7326029483 steps=  770 RMS= 0.90120E-03 Markov E=    -423.1162838     t=   823975.8
Qu     202895 E=     -410.7487798984 steps=  465 RMS= 0.96421E-03 Markov E=    -423.1162838     t=   823977.1
Qu     202896 E=     -408.1468319868 steps=  608 RMS= 0.84107E-03 Markov E=    -423.1162838     t=   823979.1
Qu     202897 E=     -414.6446191832 steps=  815 RMS= 0.89340E-03 Markov E=    -423.1162838     t=   823982.0
Qu     202898 E=     -413.2380661113 steps=  601 RMS= 0.97214E-03 Markov E=    -423.1162838     t=   823984.0
Qu     202899 E=     -418.6535145573 steps=  381 RMS= 0.96804E-03 Markov E=    -423.1162838     t=   823985.1
Qu     202900 E=     -412.5988278792 steps=  771 RMS= 0.83848E-03 Markov E=    -423.1162838     t=   823987.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     202901 E=     -394.2229268313 steps=  904 RMS= 0.74375E-03 Markov E=    -423.1162838     t=   823991.0
Qu     202902 E=     -423.1164033600 steps=  408 RMS= 0.86488E-03 Markov E=    -423.1162838     t=   823992.2
Qu     202903 E=     -413.3832685025 steps=  739 RMS= 0.93451E-03 Markov E=    -423.1164034     t=   823994.8
Qu     202904 E=     -413.9511963914 steps=  617 RMS= 0.89475E-03 Markov E=    -423.1164034     t=   823996.8
Qu     202905 E=     -415.0475171949 steps=  382 RMS= 0.84501E-03 Markov E=    -423.1164034     t=   823997.8
Qu     202906 E=     3289.2956107473 steps= 1212 RMS= 0.83755E-03 Markov E=    -423.1164034     t=   824002.5
Qu     202907 E=     -415.5138744710 steps=  414 RMS= 0.98284E-03 Markov E=    -423.1164034     t=   824003.6
Qu     202908 E=     -401.5988261574 steps=  687 RMS= 0.68081E-03 Markov E=    -423.1164034     t=   824005.9
Qu     202909 E=     -402.5488279394 steps=  473 RMS= 0.88023E-03 Markov E=    -423.1164034     t=   824007.3
Qu     202910 E=     -413.7330886938 steps=  675 RMS= 0.98365E-03 Markov E=    -423.1164034     t=   824009.6
Qu     202911 E=     -414.5876653261 steps=  545 RMS= 0.96916E-03 Markov E=    -423.1164034     t=   824011.3
Qu     202912 E=     -410.7488054014 steps=  506 RMS= 0.98960E-03 Markov E=    -423.1164034     t=   824012.8
Qu     202913 E=     -412.0013030530 steps=  433 RMS= 0.98479E-03 Markov E=    -423.1164034     t=   824014.0
Qu     202914 E=     -415.4459011609 steps=  645 RMS= 0.99992E-03 Markov E=    -423.1164034     t=   824016.2
Qu     202915 E=     -410.8139472293 steps=  895 RMS= 0.90876E-03 Markov E=    -423.1164034     t=   824019.5
Qu     202916 E=     -409.3823030061 steps=  785 RMS= 0.95024E-03 Markov E=    -423.1164034     t=   824022.2
Qu     202917 E=     -397.4138058273 steps=  550 RMS= 0.83091E-03 Markov E=    -423.1164034     t=   824023.9
Qu     202918 E=     -423.1164264196 steps=  386 RMS= 0.89106E-03 Markov E=    -423.1164034     t=   824024.9
Qu     202919 E=     -405.3566355157 steps=  545 RMS= 0.83527E-03 Markov E=    -423.1164264     t=   824026.6
Qu     202920 E=     -415.4459211539 steps=  418 RMS= 0.92419E-03 Markov E=    -423.1164264     t=   824027.8
Qu     202921 E=     -413.1006551669 steps=  449 RMS= 0.80793E-03 Markov E=    -423.1164264     t=   824029.1
Qu     202922 E=     -408.3023588573 steps=  471 RMS= 0.87489E-03 Markov E=    -423.1164264     t=   824030.4
Qu     202923 E=     -412.9861456000 steps=  721 RMS= 0.82283E-03 Markov E=    -423.1164264     t=   824032.9
Qu     202924 E=     -409.6280601311 steps=  685 RMS= 0.91616E-03 Markov E=    -423.1164264     t=   824035.2
Qu     202925 E=     -410.7994253928 steps=  683 RMS= 0.99525E-03 Markov E=    -423.1164264     t=   824037.5
Qu     202926 E=     -413.1006674991 steps=  637 RMS= 0.43918E-03 Markov E=    -423.1164264     t=   824039.7
Qu     202927 E=     2072.1790183303 steps=  641 RMS= 0.96287E-03 Markov E=    -423.1164264     t=   824041.8
Qu     202928 E=     -409.8466565002 steps=  516 RMS= 0.87811E-03 Markov E=    -423.1164264     t=   824043.3
Qu     202929 E=     -413.4784449137 steps=  861 RMS= 0.94040E-03 Markov E=    -423.1164264     t=   824046.3
Qu     202930 E=     -415.0571032846 steps=  411 RMS= 0.97644E-03 Markov E=    -423.1164264     t=   824047.5
Qu     202931 E=     -418.6535246772 steps=  411 RMS= 0.84575E-03 Markov E=    -423.1164264     t=   824048.6
Qu     202932 E=     2098.7089078782 steps=  800 RMS= 0.79672E-03 Markov E=    -423.1164264     t=   824051.4
Qu     202933 E=     -419.3516652643 steps=  569 RMS= 0.82064E-03 Markov E=    -423.1164264     t=   824053.2
Qu     202934 E=     -390.8016938085 steps=  539 RMS= 0.93847E-03 Markov E=    -423.1164264     t=   824054.9
Qu     202935 E=     -406.0409771602 steps=  618 RMS= 0.63785E-03 Markov E=    -423.1164264     t=   824056.9
Qu     202936 E=     -410.7488090154 steps=  503 RMS= 0.81884E-03 Markov E=    -423.1164264     t=   824058.5
Qu     202937 E=     -418.3506798590 steps=  611 RMS= 0.74702E-03 Markov E=    -423.1164264     t=   824060.5
Qu     202938 E=     -423.1163716521 steps=  370 RMS= 0.88745E-03 Markov E=    -423.1164264     t=   824061.5
Qu     202939 E=     -407.0380390827 steps=  706 RMS= 0.95252E-03 Markov E=    -423.1163717     t=   824063.9
Qu     202940 E=     3290.4521812494 steps=  682 RMS= 0.99694E-03 Markov E=    -423.1163717     t=   824066.2
Qu     202941 E=     -407.8583474627 steps=  773 RMS= 0.67598E-03 Markov E=    -423.1163717     t=   824068.8
Qu     202942 E=     -418.6535204511 steps=  359 RMS= 0.99094E-03 Markov E=    -423.1163717     t=   824069.8
Qu     202943 E=     -410.7488109161 steps=  506 RMS= 0.98180E-03 Markov E=    -423.1163717     t=   824071.3
Qu     202944 E=     -416.0304419462 steps=  588 RMS= 0.83669E-03 Markov E=    -423.1163717     t=   824073.2
Qu     202945 E=     -408.3025361208 steps=  826 RMS= 0.76228E-03 Markov E=    -423.1163717     t=   824076.1
Qu     202946 E=     -410.0339939792 steps=  659 RMS= 0.83754E-03 Markov E=    -423.1163717     t=   824078.3
Qu     202947 E=     -418.8135418545 steps=  587 RMS= 0.62032E-03 Markov E=    -423.1163717     t=   824080.2
Qu     202948 E=     -415.5139487836 steps=  421 RMS= 0.90464E-03 Markov E=    -423.1163717     t=   824081.4
Qu     202949 E=     -405.6153230849 steps=  835 RMS= 0.41873E-03 Markov E=    -423.1163717     t=   824084.3
Qu     202950 E=     -412.4882536592 steps=  530 RMS= 0.86490E-03 Markov E=    -423.1163717     t=   824086.0
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     202951 E=     -410.7488278357 steps=  469 RMS= 0.87402E-03 Markov E=    -423.1163717     t=   824087.4
Qu     202952 E=     -405.8616958534 steps=  642 RMS= 0.96330E-03 Markov E=    -423.1163717     t=   824089.4
Qu     202953 E=     2082.7353311006 steps=  722 RMS= 0.95108E-03 Markov E=    -423.1163717     t=   824091.9
Qu     202954 E=     -392.7840102386 steps=  781 RMS= 0.82173E-03 Markov E=    -423.1163717     t=   824094.5
Qu     202955 E=     -421.4386389603 steps=  475 RMS= 0.98843E-03 Markov E=    -423.1163717     t=   824096.0
Qu     202956 E=     -413.2030570182 steps=  939 RMS= 0.89205E-03 Markov E=    -421.4386390     t=   824099.5
Qu     202957 E=     2099.4083732569 steps=  736 RMS= 0.80584E-03 Markov E=    -421.4386390     t=   824102.0
Qu     202958 E=     -410.5200951307 steps=  698 RMS= 0.67062E-03 Markov E=    -421.4386390     t=   824104.4
Qu     202959 E=     -410.3447700353 steps=  595 RMS= 0.99642E-03 Markov E=    -421.4386390     t=   824106.3
Qu     202960 E=     -410.5954340995 steps=  408 RMS= 0.93798E-03 Markov E=    -421.4386390     t=   824107.5
Qu     202961 E=     -415.6153346352 steps=  497 RMS= 0.95725E-03 Markov E=    -421.4386390     t=   824109.0
Qu     202962 E=     -415.7455493996 steps=  609 RMS= 0.88631E-03 Markov E=    -421.4386390     t=   824110.9
Qu     202963 E=     -421.4386640917 steps=  384 RMS= 0.98224E-03 Markov E=    -421.4386390     t=   824112.0
Qu     202964 E=     -412.6224243113 steps=  436 RMS= 0.91617E-03 Markov E=    -421.4386641     t=   824113.2
Qu     202965 E=     -423.1164199274 steps=  275 RMS= 0.78918E-03 Markov E=    -421.4386641     t=   824113.9
Qu     202966 E=     -423.1164292511 steps=  460 RMS= 0.65680E-03 Markov E=    -423.1164199     t=   824115.2
Qu     202967 E=     -413.3834512513 steps=  445 RMS= 0.94797E-03 Markov E=    -423.1164293     t=   824116.5
Qu     202968 E=     -413.0950235070 steps=  475 RMS= 0.94937E-03 Markov E=    -423.1164293     t=   824117.9
Qu     202969 E=     -414.8220146632 steps=  625 RMS= 0.98329E-03 Markov E=    -423.1164293     t=   824120.0
Qu     202970 E=     -422.5259441108 steps=  468 RMS= 0.95583E-03 Markov E=    -423.1164293     t=   824121.3
Qu     202971 E=     -422.5259618463 steps=  371 RMS= 0.80690E-03 Markov E=    -422.5259441     t=   824122.3
Qu     202972 E=     3293.3791351327 steps=  419 RMS= 0.89050E-03 Markov E=    -422.5259618     t=   824123.5
Qu     202973 E=     -415.5130676765 steps=  768 RMS= 0.85402E-03 Markov E=    -422.5259618     t=   824126.2
Qu     202974 E=     -405.8617158592 steps=  540 RMS= 0.80669E-03 Markov E=    -422.5259618     t=   824127.9
Qu     202975 E=     -422.5259617142 steps=  288 RMS= 0.82615E-03 Markov E=    -422.5259618     t=   824128.6
Qu     202976 E=     -415.1823309079 steps=  371 RMS= 0.89740E-03 Markov E=    -422.5259617     t=   824129.6
Qu     202977 E=     -410.7487860674 steps=  407 RMS= 0.87186E-03 Markov E=    -422.5259617     t=   824130.7
Qu     202978 E=     -415.1053836277 steps=  426 RMS= 0.92238E-03 Markov E=    -422.5259617     t=   824131.9
Qu     202979 E=     2091.7699913363 steps=  671 RMS= 0.90041E-03 Markov E=    -422.5259617     t=   824134.2
Qu     202980 E=     -412.1091950286 steps=  416 RMS= 0.68101E-03 Markov E=    -422.5259617     t=   824135.3
Qu     202981 E=     -414.6446385245 steps=  545 RMS= 0.60362E-03 Markov E=    -422.5259617     t=   824137.1
Qu     202982 E=     -414.3473571650 steps=  521 RMS= 0.62864E-03 Markov E=    -422.5259617     t=   824138.7
Qu     202983 E=     -414.5878141348 steps=  346 RMS= 0.96802E-03 Markov E=    -422.5259617     t=   824139.6
Qu     202984 E=     -393.2170644859 steps=  677 RMS= 0.99399E-03 Markov E=    -422.5259617     t=   824141.7
Qu     202985 E=     -415.4458882269 steps=  600 RMS= 0.97355E-03 Markov E=    -422.5259617     t=   824143.7
Qu     202986 E=     -422.5259253648 steps=  443 RMS= 0.96475E-03 Markov E=    -422.5259617     t=   824144.9
Qu     202987 E=     -414.5878303310 steps=  380 RMS= 0.71545E-03 Markov E=    -422.5259254     t=   824146.0
Qu     202988 E=     -408.3012154675 steps=  901 RMS= 0.68702E-03 Markov E=    -422.5259254     t=   824149.2
Qu     202989 E=     -396.2699169635 steps=  854 RMS= 0.80024E-03 Markov E=    -422.5259254     t=   824152.1
Qu     202990 E=     -422.5259459127 steps=  355 RMS= 0.81988E-03 Markov E=    -422.5259254     t=   824153.1
Qu     202991 E=     -411.5296897493 steps=  437 RMS= 0.97484E-03 Markov E=    -422.5259459     t=   824154.3
Qu     202992 E=     -415.3935101287 steps=  411 RMS= 0.91150E-03 Markov E=    -422.5259459     t=   824155.4
Qu     202993 E=     -398.4066948463 steps=  482 RMS= 0.87044E-03 Markov E=    -422.5259459     t=   824156.9
Qu     202994 E=     -412.1157145707 steps=  355 RMS= 0.90333E-03 Markov E=    -422.5259459     t=   824157.8
Qu     202995 E=     -404.1225077011 steps=  687 RMS= 0.84975E-03 Markov E=    -422.5259459     t=   824160.1
Qu     202996 E=     -422.5259385912 steps=  384 RMS= 0.97702E-03 Markov E=    -422.5259459     t=   824161.2
Qu     202997 E=     -398.9217772504 steps=  704 RMS= 0.98881E-03 Markov E=    -422.5259386     t=   824163.5
Qu     202998 E=     2105.7287939766 steps=  695 RMS= 0.90758E-03 Markov E=    -422.5259386     t=   824165.9
Qu     202999 E=     -422.5259577019 steps=  374 RMS= 0.76327E-03 Markov E=    -422.5259386     t=   824166.9
Qu     203000 E=     -396.4235266976 steps=  647 RMS= 0.89397E-03 Markov E=    -422.5259577     t=   824168.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     203001 E=     -413.9294279966 steps=  318 RMS= 0.97125E-03 Markov E=    -422.5259577     t=   824169.8
Qu     203002 E=     -412.4882473545 steps=  453 RMS= 0.91157E-03 Markov E=    -422.5259577     t=   824171.1
Qu     203003 E=     -415.0475277641 steps=  594 RMS= 0.89323E-03 Markov E=    -422.5259577     t=   824173.0
Qu     203004 E=     -413.4503000366 steps=  410 RMS= 0.90443E-03 Markov E=    -422.5259577     t=   824174.2
Qu     203005 E=     -411.0732200262 steps=  726 RMS= 0.93464E-03 Markov E=    -422.5259577     t=   824176.7
Qu     203006 E=     -422.5259741163 steps=  338 RMS= 0.96682E-03 Markov E=    -422.5259577     t=   824177.6
Qu     203007 E=     -423.1164255326 steps=  305 RMS= 0.94713E-03 Markov E=    -422.5259741     t=   824178.4
Qu     203008 E=     -412.1091736907 steps=  447 RMS= 0.89895E-03 Markov E=    -423.1164255     t=   824179.7
Qu     203009 E=     -423.1164160803 steps=  220 RMS= 0.98056E-03 Markov E=    -423.1164255     t=   824180.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203010  did not converge
Qu     203010 E=   403696.2643241424 steps= 4624 RMS= 0.69501E-01 Markov E=    -423.1164161     t=   824200.8
Qu     203011 E=     -423.1164335151 steps=  300 RMS= 0.87302E-03 Markov E=    -423.1164161     t=   824201.5
Qu     203012 E=     -406.6236698033 steps=  573 RMS= 0.91150E-03 Markov E=    -423.1164335     t=   824203.3
Qu     203013 E=     -399.2064129181 steps=  507 RMS= 0.93414E-03 Markov E=    -423.1164335     t=   824205.1
Qu     203014 E=     -423.1164270108 steps=  328 RMS= 0.91392E-03 Markov E=    -423.1164335     t=   824206.0
Qu     203015 E=     -422.5259740627 steps=  410 RMS= 0.85771E-03 Markov E=    -423.1164270     t=   824207.3
Qu     203016 E=     -410.7487831845 steps=  428 RMS= 0.93553E-03 Markov E=    -423.1164270     t=   824208.6
Qu     203017 E=     -410.7487706840 steps=  395 RMS= 0.94864E-03 Markov E=    -423.1164270     t=   824209.8
Qu     203018 E=     -413.7294721054 steps=  318 RMS= 0.94598E-03 Markov E=    -423.1164270     t=   824210.7
Qu     203019 E=     -414.9011756378 steps=  457 RMS= 0.78463E-03 Markov E=    -423.1164270     t=   824212.2
Qu     203020 E=     -410.7488250579 steps=  399 RMS= 0.83733E-03 Markov E=    -423.1164270     t=   824213.4
Qu     203021 E=     -410.7994506412 steps=  427 RMS= 0.78019E-03 Markov E=    -423.1164270     t=   824214.7
Qu     203022 E=     -420.8343062804 steps=  319 RMS= 0.99450E-03 Markov E=    -423.1164270     t=   824215.6
Qu     203023 E=     -410.4686798153 steps=  398 RMS= 0.98880E-03 Markov E=    -420.8343063     t=   824216.8
Qu     203024 E=     -408.0701236089 steps=  730 RMS= 0.96485E-03 Markov E=    -420.8343063     t=   824219.8
Qu     203025 E=     3261.8410307414 steps=  813 RMS= 0.79682E-03 Markov E=    -420.8343063     t=   824223.4
Qu     203026 E=     -420.8343089692 steps=  311 RMS= 0.81617E-03 Markov E=    -420.8343063     t=   824224.3
Qu     203027 E=     -420.8342962009 steps=  312 RMS= 0.96307E-03 Markov E=    -420.8343090     t=   824225.1
Qu     203028 E=     3252.4384899849 steps=  527 RMS= 0.61047E-03 Markov E=    -420.8342962     t=   824227.1
Qu     203029 E=     -413.4261225754 steps=  369 RMS= 0.89924E-03 Markov E=    -420.8342962     t=   824228.2
Qu     203030 E=     -420.8343116320 steps=  290 RMS= 0.76999E-03 Markov E=    -420.8342962     t=   824228.9
Qu     203031 E=     -405.1032786277 steps=  285 RMS= 0.78103E-03 Markov E=    -420.8343116     t=   824229.7
Qu     203032 E=     -418.7956982256 steps=  359 RMS= 0.95024E-03 Markov E=    -420.8343116     t=   824230.7
Qu     203033 E=     -398.5757682166 steps=  402 RMS= 0.88338E-03 Markov E=    -420.8343116     t=   824232.0
Qu     203034 E=     -415.8859451618 steps=  345 RMS= 0.93045E-03 Markov E=    -420.8343116     t=   824233.0
Qu     203035 E=     -401.1197551100 steps=  708 RMS= 0.79466E-03 Markov E=    -420.8343116     t=   824235.9
Qu     203036 E=     -420.8343060579 steps=  389 RMS= 0.99074E-03 Markov E=    -420.8343116     t=   824237.0
Qu     203037 E=     -406.9205825083 steps=  355 RMS= 0.91476E-03 Markov E=    -420.8343061     t=   824238.0
Qu     203038 E=     -407.5684335239 steps=  563 RMS= 0.91786E-03 Markov E=    -420.8343061     t=   824240.1
Qu     203039 E=     -414.9404672317 steps=  493 RMS= 0.99101E-03 Markov E=    -420.8343061     t=   824241.8
Qu     203040 E=     -421.4386515214 steps=  322 RMS= 0.97683E-03 Markov E=    -420.8343061     t=   824242.7
Qu     203041 E=     -423.1163956833 steps=  288 RMS= 0.84739E-03 Markov E=    -421.4386515     t=   824243.5
Qu     203042 E=     -414.8305034475 steps=  344 RMS= 0.94498E-03 Markov E=    -423.1163957     t=   824244.5
Qu     203043 E=     -423.1164355118 steps=  292 RMS= 0.82614E-03 Markov E=    -423.1163957     t=   824245.3
Qu     203044 E=     -410.7489156234 steps=  656 RMS= 0.97155E-03 Markov E=    -423.1164355     t=   824247.9
Qu     203045 E=     -399.4063487326 steps=  502 RMS= 0.92144E-03 Markov E=    -423.1164355     t=   824249.6
Qu     203046 E=     3292.9388486523 steps=  452 RMS= 0.89835E-03 Markov E=    -423.1164355     t=   824251.1
Qu     203047 E=     -407.5237228073 steps=  482 RMS= 0.94590E-03 Markov E=    -423.1164355     t=   824252.7
Qu     203048 E=     -410.7488270183 steps=  453 RMS= 0.96632E-03 Markov E=    -423.1164355     t=   824254.2
Qu     203049 E=     -417.8055894713 steps=  352 RMS= 0.94551E-03 Markov E=    -423.1164355     t=   824255.2
Qu     203050 E=     -410.7488192632 steps=  409 RMS= 0.94573E-03 Markov E=    -423.1164355     t=   824256.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     203051 E=     -408.3025558677 steps=  474 RMS= 0.96032E-03 Markov E=    -423.1164355     t=   824258.1
Qu     203052 E=     -408.3025726462 steps=  702 RMS= 0.92289E-03 Markov E=    -423.1164355     t=   824261.0
Qu     203053 E=     -419.3518222968 steps=  299 RMS= 0.65908E-03 Markov E=    -423.1164355     t=   824261.8
Qu     203054 E=     -422.5259583092 steps=  303 RMS= 0.97992E-03 Markov E=    -423.1164355     t=   824262.6
Qu     203055 E=     -422.5259706373 steps=  412 RMS= 0.81631E-03 Markov E=    -422.5259583     t=   824264.0
Qu     203056 E=     -410.7488126695 steps=  392 RMS= 0.80166E-03 Markov E=    -422.5259706     t=   824265.2
Qu     203057 E=     -410.7488319608 steps=  620 RMS= 0.99847E-03 Markov E=    -422.5259706     t=   824267.7
Qu     203058 E=     -413.9746075004 steps=  314 RMS= 0.87703E-03 Markov E=    -422.5259706     t=   824268.5
Qu     203059 E=     -414.4741871378 steps=  348 RMS= 0.95562E-03 Markov E=    -422.5259706     t=   824269.5
Qu     203060 E=     -418.8753834839 steps=  351 RMS= 0.83580E-03 Markov E=    -422.5259706     t=   824270.6
Qu     203061 E=     -409.0780355251 steps=  497 RMS= 0.87024E-03 Markov E=    -422.5259706     t=   824272.3
Qu     203062 E=     -422.5259439416 steps=  341 RMS= 0.99162E-03 Markov E=    -422.5259706     t=   824273.3
Qu     203063 E=     -408.5342588469 steps=  719 RMS= 0.85282E-03 Markov E=    -422.5259439     t=   824276.3
Qu     203064 E=     -413.1534451866 steps=  405 RMS= 0.98767E-03 Markov E=    -422.5259439     t=   824277.6
Qu     203065 E=     -422.5259694852 steps=  286 RMS= 0.64703E-03 Markov E=    -422.5259439     t=   824278.3
Qu     203066 E=     -410.7487903460 steps=  378 RMS= 0.91992E-03 Markov E=    -422.5259695     t=   824279.4
Qu     203067 E=     -412.6572968175 steps=  824 RMS= 0.65954E-03 Markov E=    -422.5259695     t=   824283.1
Qu     203068 E=     -412.9035875298 steps=  397 RMS= 0.97654E-03 Markov E=    -422.5259695     t=   824284.3
Qu     203069 E=     -413.9746431192 steps=  296 RMS= 0.86455E-03 Markov E=    -422.5259695     t=   824285.1
Qu     203070 E=     -415.0475392246 steps=  337 RMS= 0.99435E-03 Markov E=    -422.5259695     t=   824286.0
Qu     203071 E=     -410.7488089494 steps=  400 RMS= 0.87783E-03 Markov E=    -422.5259695     t=   824287.3
Qu     203072 E=   147621.8763424136 steps= 3260 RMS= 0.90139E-03 Markov E=    -422.5259695     t=   824304.8
Qu     203073 E=     -414.6446229914 steps=  347 RMS= 0.98376E-03 Markov E=    -422.5259695     t=   824305.8
Qu     203074 E=     -409.7587125825 steps=  467 RMS= 0.88379E-03 Markov E=    -422.5259695     t=   824307.3
Qu     203075 E=     -423.1164310111 steps=  256 RMS= 0.87568E-03 Markov E=    -422.5259695     t=   824308.0
Qu     203076 E=     -389.7021059141 steps=  574 RMS= 0.99924E-03 Markov E=    -423.1164310     t=   824310.1
Qu     203077 E=     -410.7487966305 steps=  439 RMS= 0.78823E-03 Markov E=    -423.1164310     t=   824311.5
Qu     203078 E=     -418.6535391167 steps=  464 RMS= 0.99279E-03 Markov E=    -423.1164310     t=   824313.1
Qu     203079 E=     -421.4386639708 steps=  346 RMS= 0.77915E-03 Markov E=    -423.1164310     t=   824314.1
Qu     203080 E=     -411.0732316402 steps=  501 RMS= 0.99055E-03 Markov E=    -421.4386640     t=   824315.9
Qu     203081 E=     -400.7821289147 steps=  746 RMS= 0.90700E-03 Markov E=    -421.4386640     t=   824318.9
Qu     203082 E=     -410.4687501645 steps=  448 RMS= 0.83884E-03 Markov E=    -421.4386640     t=   824320.4
Qu     203083 E=     -421.4386743395 steps=  586 RMS= 0.94337E-03 Markov E=    -421.4386640     t=   824322.6
Qu     203084 E=     -410.4686742876 steps=  386 RMS= 0.96212E-03 Markov E=    -421.4386743     t=   824323.7
Qu     203085 E=     -416.3378379795 steps=  354 RMS= 0.91568E-03 Markov E=    -421.4386743     t=   824324.7
Qu     203086 E=     -421.4386687597 steps=  328 RMS= 0.85646E-03 Markov E=    -421.4386743     t=   824325.6
Qu     203087 E=     -414.8788157857 steps=  315 RMS= 0.88852E-03 Markov E=    -421.4386688     t=   824326.5
Qu     203088 E=     -410.4687456023 steps=  436 RMS= 0.95831E-03 Markov E=    -421.4386688     t=   824327.8
Qu     203089 E=     -421.4386559457 steps=  272 RMS= 0.95717E-03 Markov E=    -421.4386688     t=   824328.5
Qu     203090 E=     2081.0362085341 steps=  515 RMS= 0.99120E-03 Markov E=    -421.4386559     t=   824330.3
Qu     203091 E=     -415.5645878965 steps=  309 RMS= 0.99691E-03 Markov E=    -421.4386559     t=   824331.1
Qu     203092 E=     -420.8343142573 steps=  296 RMS= 0.98285E-03 Markov E=    -421.4386559     t=   824331.9
Qu     203093 E=     -421.4386556015 steps=  274 RMS= 0.97198E-03 Markov E=    -421.4386559     t=   824332.6
Qu     203094 E=     -410.4687370329 steps=  438 RMS= 0.87277E-03 Markov E=    -421.4386556     t=   824334.0
Qu     203095 E=     -413.7316058300 steps=  396 RMS= 0.99874E-03 Markov E=    -421.4386556     t=   824335.2
Qu     203096 E=     -421.4386663426 steps=  276 RMS= 0.89262E-03 Markov E=    -421.4386556     t=   824335.9
Qu     203097 E=     -397.2899877299 steps=  570 RMS= 0.93812E-03 Markov E=    -421.4386663     t=   824338.0
Qu     203098 E=     -414.9404728674 steps=  546 RMS= 0.92261E-03 Markov E=    -421.4386663     t=   824339.9
Qu     203099 E=     -419.3518225725 steps=  305 RMS= 0.87821E-03 Markov E=    -421.4386663     t=   824340.8
Qu     203100 E=     -402.3604243034 steps=  417 RMS= 0.85300E-03 Markov E=    -421.4386663     t=   824342.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     203101 E=     -413.7402880397 steps=  356 RMS= 0.88440E-03 Markov E=    -421.4386663     t=   824343.2
Qu     203102 E=     -421.4386655735 steps=  358 RMS= 0.94447E-03 Markov E=    -421.4386663     t=   824344.2
Qu     203103 E=     -421.4386678721 steps=  378 RMS= 0.87092E-03 Markov E=    -421.4386656     t=   824345.4
Qu     203104 E=     -415.8859753238 steps=  371 RMS= 0.81723E-03 Markov E=    -421.4386679     t=   824346.5
Qu     203105 E=     -415.8859688677 steps=  377 RMS= 0.84165E-03 Markov E=    -421.4386679     t=   824347.6
Qu     203106 E=     -423.1164377132 steps=  306 RMS= 0.97070E-03 Markov E=    -421.4386679     t=   824348.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203107  did not converge
Qu     203107 E=  1013176.6301934380 steps= 4408 RMS= 0.22484E-01 Markov E=    -423.1164377     t=   824373.1
Qu     203108 E=     -414.8220267785 steps=  337 RMS= 0.94020E-03 Markov E=    -423.1164377     t=   824374.1
Qu     203109 E=     -417.3925468421 steps=  702 RMS= 0.89923E-03 Markov E=    -423.1164377     t=   824377.0
Qu     203110 E=     -413.2382052704 steps=  500 RMS= 0.97470E-03 Markov E=    -423.1164377     t=   824378.8
Qu     203111 E=     -401.9293667406 steps=  498 RMS= 0.98577E-03 Markov E=    -423.1164377     t=   824380.5
Qu     203112 E=     -419.3518129083 steps=  297 RMS= 0.97354E-03 Markov E=    -423.1164377     t=   824381.3
Qu     203113 E=     -419.3518119524 steps=  292 RMS= 0.98567E-03 Markov E=    -423.1164377     t=   824382.1
Qu     203114 E=     -415.4459147437 steps=  403 RMS= 0.99905E-03 Markov E=    -423.1164377     t=   824383.3
Qu     203115 E=     -415.0571445188 steps=  321 RMS= 0.96370E-03 Markov E=    -423.1164377     t=   824384.2
Qu     203116 E=     -416.9193192048 steps=  332 RMS= 0.96026E-03 Markov E=    -423.1164377     t=   824385.2
Qu     203117 E=     -422.5259763334 steps=  290 RMS= 0.68094E-03 Markov E=    -423.1164377     t=   824386.0
Qu     203118 E=     -416.9193256600 steps=  344 RMS= 0.95972E-03 Markov E=    -423.1164377     t=   824387.0
Qu     203119 E=     -410.7488081092 steps=  380 RMS= 0.69593E-03 Markov E=    -423.1164377     t=   824388.1
Qu     203120 E=     -410.7590954164 steps=  468 RMS= 0.78131E-03 Markov E=    -423.1164377     t=   824389.7
Qu     203121 E=     -413.3834964967 steps=  342 RMS= 0.88586E-03 Markov E=    -423.1164377     t=   824390.7
Qu     203122 E=     2079.9970915875 steps=  824 RMS= 0.91171E-03 Markov E=    -423.1164377     t=   824394.2
Qu     203123 E=     -410.8692732082 steps=  493 RMS= 0.95233E-03 Markov E=    -423.1164377     t=   824395.9
Qu     203124 E=     -413.1330229725 steps=  415 RMS= 0.78809E-03 Markov E=    -423.1164377     t=   824397.2
Qu     203125 E=     -413.1789325568 steps=  497 RMS= 0.84938E-03 Markov E=    -423.1164377     t=   824398.9
Qu     203126 E=     -423.1164002070 steps=  268 RMS= 0.92296E-03 Markov E=    -423.1164377     t=   824399.6
Qu     203127 E=     -410.7488249036 steps=  381 RMS= 0.80270E-03 Markov E=    -423.1164002     t=   824400.8
Qu     203128 E=     -423.1164336605 steps=  453 RMS= 0.98474E-03 Markov E=    -423.1164002     t=   824402.3
Qu     203129 E=     -410.9064790049 steps=  352 RMS= 0.98366E-03 Markov E=    -423.1164337     t=   824403.4
Qu     203130 E=     -409.9996265566 steps=  317 RMS= 0.92035E-03 Markov E=    -423.1164337     t=   824404.3
Qu     203131 E=     -401.7759575352 steps=  593 RMS= 0.89705E-03 Markov E=    -423.1164337     t=   824406.5
Qu     203132 E=     -423.1164344704 steps=  280 RMS= 0.65647E-03 Markov E=    -423.1164337     t=   824407.2
Qu     203133 E=     -412.9948235605 steps=  465 RMS= 0.92193E-03 Markov E=    -423.1164345     t=   824408.7
Qu     203134 E=     -413.1330173178 steps=  386 RMS= 0.99284E-03 Markov E=    -423.1164345     t=   824409.9
Qu     203135 E=     -419.3518200747 steps=  288 RMS= 0.71365E-03 Markov E=    -423.1164345     t=   824410.6
Qu     203136 E=     -423.1164202144 steps=  292 RMS= 0.97279E-03 Markov E=    -423.1164345     t=   824411.4
Qu     203137 E=     -423.1164324004 steps=  269 RMS= 0.97872E-03 Markov E=    -423.1164202     t=   824412.1
Qu     203138 E=     -404.9136885524 steps=  743 RMS= 0.79330E-03 Markov E=    -423.1164324     t=   824415.3
Qu     203139 E=     -406.6767079831 steps=  412 RMS= 0.97462E-03 Markov E=    -423.1164324     t=   824416.6
Qu     203140 E=     -418.6535229604 steps=  321 RMS= 0.92398E-03 Markov E=    -423.1164324     t=   824417.5
Qu     203141 E=     -415.0571449586 steps=  323 RMS= 0.87489E-03 Markov E=    -423.1164324     t=   824418.4
Qu     203142 E=     -410.0009112374 steps=  480 RMS= 0.95067E-03 Markov E=    -423.1164324     t=   824420.0
Qu     203143 E=     -411.0732303277 steps=  452 RMS= 0.93997E-03 Markov E=    -423.1164324     t=   824421.6
Qu     203144 E=     -421.4386703473 steps=  690 RMS= 0.75141E-03 Markov E=    -423.1164324     t=   824424.5
Qu     203145 E=     -412.5989878277 steps=  340 RMS= 0.95224E-03 Markov E=    -423.1164324     t=   824425.5
Qu     203146 E=     -422.5259634262 steps=  303 RMS= 0.81864E-03 Markov E=    -423.1164324     t=   824426.3
Qu     203147 E=     -422.5259678314 steps=  262 RMS= 0.81328E-03 Markov E=    -422.5259634     t=   824427.0
Qu     203148 E=     -415.9361800307 steps=  406 RMS= 0.97280E-03 Markov E=    -422.5259678     t=   824428.2
Qu     203149 E=     -399.8070291236 steps=  470 RMS= 0.88522E-03 Markov E=    -422.5259678     t=   824429.7
Qu     203150 E=     -410.8705020723 steps=  381 RMS= 0.99873E-03 Markov E=    -422.5259678     t=   824430.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     203151 E=     -411.9850144161 steps=  332 RMS= 0.94858E-03 Markov E=    -422.5259678     t=   824431.8
Qu     203152 E=     -415.0571484392 steps=  346 RMS= 0.92124E-03 Markov E=    -422.5259678     t=   824432.7
Qu     203153 E=     -415.4147230620 steps=  338 RMS= 0.89487E-03 Markov E=    -422.5259678     t=   824433.7
Qu     203154 E=     -411.8105113036 steps=  359 RMS= 0.93441E-03 Markov E=    -422.5259678     t=   824434.7
Qu     203155 E=     -422.5259766468 steps=  321 RMS= 0.83886E-03 Markov E=    -422.5259678     t=   824435.6
Qu     203156 E=     -413.1006734471 steps=  388 RMS= 0.90283E-03 Markov E=    -422.5259766     t=   824436.7
Qu     203157 E=     3257.1159335135 steps=  726 RMS= 0.77279E-03 Markov E=    -422.5259766     t=   824439.7
Qu     203158 E=     -410.8111618630 steps=  345 RMS= 0.94297E-03 Markov E=    -422.5259766     t=   824440.7
Qu     203159 E=     -415.5139263165 steps=  307 RMS= 0.89729E-03 Markov E=    -422.5259766     t=   824441.5
Qu     203160 E=     -414.5878220849 steps=  285 RMS= 0.88479E-03 Markov E=    -422.5259766     t=   824442.2
Qu     203161 E=     -409.1430935179 steps=  400 RMS= 0.91912E-03 Markov E=    -422.5259766     t=   824443.4
Qu     203162 E=     -413.9746375526 steps=  342 RMS= 0.93749E-03 Markov E=    -422.5259766     t=   824444.4
Qu     203163 E=     -422.5259704684 steps=  269 RMS= 0.94954E-03 Markov E=    -422.5259766     t=   824445.1
Qu     203164 E=     -422.5259450626 steps=  276 RMS= 0.99975E-03 Markov E=    -422.5259705     t=   824445.8
Qu     203165 E=     -415.4459239898 steps=  382 RMS= 0.98491E-03 Markov E=    -422.5259451     t=   824446.9
Qu     203166 E=     -408.3025958420 steps=  747 RMS= 0.71258E-03 Markov E=    -422.5259451     t=   824450.0
Qu     203167 E=     -418.8135459836 steps=  314 RMS= 0.98607E-03 Markov E=    -422.5259451     t=   824450.9
Qu     203168 E=     -418.8135459568 steps=  315 RMS= 0.97438E-03 Markov E=    -422.5259451     t=   824451.7
Qu     203169 E=     -423.1164303595 steps=  339 RMS= 0.77050E-03 Markov E=    -422.5259451     t=   824452.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203170  did not converge
Qu     203170 E=   564363.4774316082 steps= 4376 RMS= 0.24383E-01 Markov E=    -423.1164304     t=   824477.3
Qu     203171 E=     -414.5017216625 steps=  326 RMS= 0.80805E-03 Markov E=    -423.1164304     t=   824478.2
Qu     203172 E=     -423.1164137466 steps=  296 RMS= 0.93938E-03 Markov E=    -423.1164304     t=   824478.9
Qu     203173 E=     -419.3518153764 steps=  268 RMS= 0.96492E-03 Markov E=    -423.1164137     t=   824479.5
Qu     203174 E=     -417.2267986076 steps=  366 RMS= 0.97619E-03 Markov E=    -423.1164137     t=   824480.5
Qu     203175 E=     -399.2064049778 steps=  436 RMS= 0.91615E-03 Markov E=    -423.1164137     t=   824481.8
Qu     203176 E=     -413.7294446769 steps=  312 RMS= 0.99285E-03 Markov E=    -423.1164137     t=   824482.5
Qu     203177 E=     -414.9452035724 steps=  380 RMS= 0.95616E-03 Markov E=    -423.1164137     t=   824483.6
Qu     203178 E=     -411.1516761432 steps=  439 RMS= 0.90484E-03 Markov E=    -423.1164137     t=   824484.8
Qu     203179 E=     -418.6535346638 steps=  376 RMS= 0.92955E-03 Markov E=    -423.1164137     t=   824485.8
Qu     203180 E=     -415.4459292217 steps=  306 RMS= 0.86212E-03 Markov E=    -418.6535347     t=   824486.6
Qu     203181 E=     -415.4459152208 steps=  350 RMS= 0.85811E-03 Markov E=    -418.6535347     t=   824487.5
Qu     203182 E=     -418.6535393809 steps=  283 RMS= 0.97953E-03 Markov E=    -418.6535347     t=   824488.2
Qu     203183 E=     -412.4882419637 steps=  287 RMS= 0.90550E-03 Markov E=    -418.6535394     t=   824488.9
Qu     203184 E=     -412.5989878913 steps=  367 RMS= 0.84617E-03 Markov E=    -418.6535394     t=   824489.9
Qu     203185 E=     -414.8849953137 steps=  422 RMS= 0.86006E-03 Markov E=    -412.5989879     t=   824491.1
Qu     203186 E=     -414.8849990705 steps=  302 RMS= 0.74838E-03 Markov E=    -414.8849953     t=   824491.9
Qu     203187 E=     -414.8850043426 steps=  306 RMS= 0.87130E-03 Markov E=    -414.8849991     t=   824492.6
Qu     203188 E=     -414.8849919117 steps=  325 RMS= 0.70898E-03 Markov E=    -414.8850043     t=   824493.5
Qu     203189 E=     -390.9210072025 steps=  658 RMS= 0.98466E-03 Markov E=    -414.8849919     t=   824495.6
Qu     203190 E=     -411.2541801250 steps=  352 RMS= 0.93319E-03 Markov E=    -414.8849919     t=   824496.5
Qu     203191 E=     -414.3673524313 steps=  395 RMS= 0.89872E-03 Markov E=    -414.8849919     t=   824497.6
Qu     203192 E=     -410.4687542400 steps=  421 RMS= 0.92144E-03 Markov E=    -414.3673524     t=   824498.8
Qu     203193 E=     -414.3673179811 steps=  233 RMS= 0.92955E-03 Markov E=    -414.3673524     t=   824499.3
Qu     203194 E=     -412.5271115639 steps=  368 RMS= 0.83589E-03 Markov E=    -414.3673180     t=   824500.3
Qu     203195 E=     -410.4687445397 steps=  391 RMS= 0.86216E-03 Markov E=    -414.3673180     t=   824501.4
Qu     203196 E=     -412.0301949760 steps=  307 RMS= 0.95141E-03 Markov E=    -414.3673180     t=   824502.2
Qu     203197 E=     -414.0581417339 steps=  383 RMS= 0.95072E-03 Markov E=    -414.3673180     t=   824503.2
Qu     203198 E=     -413.9832670035 steps=  371 RMS= 0.62416E-03 Markov E=    -414.0581417     t=   824504.2
Qu     203199 E=     -414.7766540439 steps=  459 RMS= 0.87276E-03 Markov E=    -413.9832670     t=   824505.5
Qu     203200 E=     -414.7766478559 steps=  369 RMS= 0.91408E-03 Markov E=    -414.7766540     t=   824506.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     203201 E=     -417.4501591578 steps=  310 RMS= 0.89917E-03 Markov E=    -414.7766479     t=   824507.3
Qu     203202 E=     -412.2864696552 steps=  462 RMS= 0.90371E-03 Markov E=    -417.4501592     t=   824508.6
Qu     203203 E=     -417.4501867493 steps=  478 RMS= 0.94460E-03 Markov E=    -417.4501592     t=   824510.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203204  did not converge
Qu     203204 E=   419748.5831751511 steps= 8766 RMS= 0.27191E-01 Markov E=    -417.4501867     t=   824549.5
Qu     203205 E=     -417.4501767296 steps=  388 RMS= 0.81106E-03 Markov E=    -417.4501867     t=   824550.5
Qu     203206 E=     -416.8454768173 steps=  321 RMS= 0.83714E-03 Markov E=    -417.4501767     t=   824551.4
Qu     203207 E=     -417.4501433277 steps=  275 RMS= 0.98760E-03 Markov E=    -417.4501767     t=   824552.0
Qu     203208 E=     -417.4501710707 steps=  266 RMS= 0.99631E-03 Markov E=    -417.4501433     t=   824552.7
Qu     203209 E=     -417.4501627802 steps=  257 RMS= 0.95121E-03 Markov E=    -417.4501711     t=   824553.3
Qu     203210 E=     -416.8454878190 steps=  372 RMS= 0.75435E-03 Markov E=    -417.4501628     t=   824554.3
Qu     203211 E=     -405.8935301600 steps=  469 RMS= 0.89407E-03 Markov E=    -416.8454878     t=   824555.6
Qu     203212 E=     -416.9988367633 steps=  443 RMS= 0.97949E-03 Markov E=    -416.8454878     t=   824556.9
Qu     203213 E=     -414.8239323245 steps=  404 RMS= 0.98041E-03 Markov E=    -416.9988368     t=   824558.0
Qu     203214 E=     -415.1183312837 steps=  398 RMS= 0.78867E-03 Markov E=    -416.9988368     t=   824559.0
Qu     203215 E=     -415.1183098503 steps=  353 RMS= 0.94447E-03 Markov E=    -415.1183313     t=   824560.0
Qu     203216 E=     -415.1183357939 steps=  497 RMS= 0.89764E-03 Markov E=    -415.1183099     t=   824561.4
Qu     203217 E=     -416.3264143600 steps=  358 RMS= 0.97812E-03 Markov E=    -415.1183358     t=   824562.4
Qu     203218 E=     -416.3264075712 steps=  335 RMS= 0.93371E-03 Markov E=    -416.3264144     t=   824563.2
Qu     203219 E=     -416.3264335424 steps=  370 RMS= 0.87345E-03 Markov E=    -416.3264076     t=   824564.2
Qu     203220 E=     -413.3294276014 steps=  591 RMS= 0.94407E-03 Markov E=    -416.3264335     t=   824566.1
Qu     203221 E=     -416.3263867443 steps=  303 RMS= 0.87557E-03 Markov E=    -416.3264335     t=   824566.9
Qu     203222 E=     -402.7682229727 steps=  646 RMS= 0.97121E-03 Markov E=    -416.3263867     t=   824569.0
Qu     203223 E=     -416.3264123336 steps=  381 RMS= 0.90215E-03 Markov E=    -416.3263867     t=   824570.0
Qu     203224 E=     -416.3264064442 steps=  384 RMS= 0.88208E-03 Markov E=    -416.3264123     t=   824571.0
Qu     203225 E=     -415.1197487618 steps=  615 RMS= 0.92968E-03 Markov E=    -416.3264064     t=   824573.0
Qu     203226 E=     -416.3263522934 steps=  278 RMS= 0.96137E-03 Markov E=    -416.3264064     t=   824573.7
Qu     203227 E=     -413.9009256450 steps=  353 RMS= 0.93740E-03 Markov E=    -416.3263523     t=   824574.6
Qu     203228 E=     -416.3264080399 steps=  412 RMS= 0.87242E-03 Markov E=    -416.3263523     t=   824575.8
Qu     203229 E=     -409.7738210889 steps=  374 RMS= 0.83590E-03 Markov E=    -416.3264080     t=   824576.8
Qu     203230 E=     -416.3264102694 steps=  487 RMS= 0.92557E-03 Markov E=    -416.3264080     t=   824578.2
Qu     203231 E=     -416.3263909963 steps=  331 RMS= 0.97967E-03 Markov E=    -416.3264103     t=   824579.0
Qu     203232 E=     -416.3264321361 steps=  459 RMS= 0.98273E-03 Markov E=    -416.3263910     t=   824580.4
Qu     203233 E=     -416.3263917684 steps=  346 RMS= 0.97684E-03 Markov E=    -416.3264321     t=   824581.3
Qu     203234 E=     -416.3263928709 steps=  309 RMS= 0.91042E-03 Markov E=    -416.3263918     t=   824582.0
Qu     203235 E=     -416.3264211959 steps=  355 RMS= 0.89404E-03 Markov E=    -416.3263929     t=   824583.0
Qu     203236 E=     -416.3264062195 steps=  355 RMS= 0.89845E-03 Markov E=    -416.3264212     t=   824583.9
Qu     203237 E=     -416.3264257047 steps=  367 RMS= 0.79720E-03 Markov E=    -416.3264062     t=   824584.9
Qu     203238 E=     -416.3263150492 steps=  329 RMS= 0.95006E-03 Markov E=    -416.3264257     t=   824585.7
Qu     203239 E=     -405.9153388590 steps=  424 RMS= 0.74518E-03 Markov E=    -416.3263150     t=   824586.9
Qu     203240 E=     -415.1183302805 steps=  395 RMS= 0.96466E-03 Markov E=    -416.3263150     t=   824588.0
Qu     203241 E=     -415.1183180596 steps=  684 RMS= 0.86869E-03 Markov E=    -416.3263150     t=   824590.3
Qu     203242 E=     -416.3264282703 steps=  398 RMS= 0.98180E-03 Markov E=    -416.3263150     t=   824591.4
Qu     203243 E=     -409.7738835120 steps=  459 RMS= 0.96323E-03 Markov E=    -416.3264283     t=   824592.7
Qu     203244 E=     -411.7266977496 steps=  410 RMS= 0.95500E-03 Markov E=    -416.3264283     t=   824593.8
Qu     203245 E=     -415.1183295834 steps=  437 RMS= 0.79247E-03 Markov E=    -416.3264283     t=   824595.0
Qu     203246 E=     -395.1839490089 steps=  471 RMS= 0.94570E-03 Markov E=    -416.3264283     t=   824596.3
Qu     203247 E=     -416.9988746903 steps=  468 RMS= 0.95571E-03 Markov E=    -416.3264283     t=   824597.7
Qu     203248 E=     -416.9988226602 steps=  290 RMS= 0.98755E-03 Markov E=    -416.9988747     t=   824598.4
Qu     203249 E=     -416.9988652154 steps=  433 RMS= 0.78498E-03 Markov E=    -416.9988227     t=   824599.6
Qu     203250 E=     -417.0028817246 steps=  547 RMS= 0.98756E-03 Markov E=    -416.9988652     t=   824601.4
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     203251 E=     -416.3275643267 steps=  400 RMS= 0.94222E-03 Markov E=    -417.0028817     t=   824602.5
Qu     203252 E=     -407.7404267208 steps=  626 RMS= 0.99300E-03 Markov E=    -417.0028817     t=   824604.5
Qu     203253 E=     -416.3275687077 steps=  321 RMS= 0.87462E-03 Markov E=    -417.0028817     t=   824605.3
Qu     203254 E=     -416.3275647660 steps=  327 RMS= 0.88934E-03 Markov E=    -416.3275687     t=   824606.2
Qu     203255 E=     -416.9988716277 steps=  426 RMS= 0.75450E-03 Markov E=    -416.3275648     t=   824607.4
Qu     203256 E=     -415.1183299210 steps=  500 RMS= 0.96053E-03 Markov E=    -416.9988716     t=   824608.9
Qu     203257 E=     -391.6125703074 steps=  692 RMS= 0.78994E-03 Markov E=    -416.9988716     t=   824611.2
Qu     203258 E=     -416.9988283700 steps=  278 RMS= 0.98814E-03 Markov E=    -416.9988716     t=   824611.9
Qu     203259 E=     -409.0391875924 steps=  490 RMS= 0.99393E-03 Markov E=    -416.9988284     t=   824613.3
Qu     203260 E=     -414.4589996247 steps=  331 RMS= 0.95091E-03 Markov E=    -416.9988284     t=   824614.2
Qu     203261 E=     -416.9988667387 steps=  341 RMS= 0.73368E-03 Markov E=    -416.9988284     t=   824615.1
Qu     203262 E=     -416.9988599078 steps=  404 RMS= 0.97219E-03 Markov E=    -416.9988667     t=   824616.2
Qu     203263 E=     -416.9988692233 steps=  382 RMS= 0.74645E-03 Markov E=    -416.9988599     t=   824617.2
Qu     203264 E=     -417.9157487040 steps=  432 RMS= 0.97114E-03 Markov E=    -416.9988692     t=   824618.5
Qu     203265 E=     -407.4123051235 steps=  327 RMS= 0.77656E-03 Markov E=    -417.9157487     t=   824619.3
Qu     203266 E=     -403.0216441284 steps=  514 RMS= 0.78778E-03 Markov E=    -417.9157487     t=   824620.9
Qu     203267 E=     -412.2952880962 steps=  450 RMS= 0.69881E-03 Markov E=    -417.9157487     t=   824622.2
Qu     203268 E=     -414.9519759444 steps=  314 RMS= 0.96659E-03 Markov E=    -417.9157487     t=   824623.0
Qu     203269 E=     -410.3682525853 steps=  454 RMS= 0.99035E-03 Markov E=    -417.9157487     t=   824624.3
Qu     203270 E=     -414.9373250887 steps=  545 RMS= 0.91292E-03 Markov E=    -417.9157487     t=   824626.0
Qu     203271 E=     -417.9157254099 steps=  263 RMS= 0.97887E-03 Markov E=    -417.9157487     t=   824626.6
Qu     203272 E=     -414.3059505223 steps=  385 RMS= 0.99788E-03 Markov E=    -417.9157254     t=   824627.7
Qu     203273 E=     -417.9157312889 steps=  331 RMS= 0.94645E-03 Markov E=    -417.9157254     t=   824628.5
Qu     203274 E=     -414.9519741219 steps=  301 RMS= 0.78728E-03 Markov E=    -417.9157313     t=   824629.3
Qu     203275 E=     -415.9146596192 steps=  340 RMS= 0.87940E-03 Markov E=    -417.9157313     t=   824630.1
Qu     203276 E=     -415.9146737938 steps=  338 RMS= 0.86787E-03 Markov E=    -415.9146596     t=   824631.0
Qu     203277 E=     -415.9146511727 steps=  365 RMS= 0.95710E-03 Markov E=    -415.9146738     t=   824632.0
Qu     203278 E=     -415.9146778767 steps=  433 RMS= 0.55221E-03 Markov E=    -415.9146512     t=   824633.2
Qu     203279 E=     -415.9146736719 steps=  321 RMS= 0.96553E-03 Markov E=    -415.9146779     t=   824634.0
Qu     203280 E=     -415.4564002649 steps=  325 RMS= 0.95754E-03 Markov E=    -415.9146737     t=   824634.8
Qu     203281 E=     -416.5978491548 steps=  470 RMS= 0.97507E-03 Markov E=    -415.4564003     t=   824636.2
Qu     203282 E=     -415.6769264380 steps=  331 RMS= 0.97169E-03 Markov E=    -416.5978492     t=   824637.0
Qu     203283 E=     -406.2865099246 steps=  437 RMS= 0.95693E-03 Markov E=    -415.6769264     t=   824638.3
Qu     203284 E=     -415.5363569748 steps=  404 RMS= 0.72397E-03 Markov E=    -415.6769264     t=   824639.4
Qu     203285 E=     -410.2343491629 steps=  445 RMS= 0.68879E-03 Markov E=    -415.5363570     t=   824640.7
Qu     203286 E=     -415.5363465685 steps=  341 RMS= 0.96920E-03 Markov E=    -415.5363570     t=   824641.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203287  did not converge
Qu     203287 E=   419747.8862163407 steps= 5449 RMS= 0.56263E-02 Markov E=    -415.5363466     t=   824666.3
Qu     203288 E=     -415.5363025846 steps=  334 RMS= 0.98442E-03 Markov E=    -415.5363466     t=   824667.1
Qu     203289 E=     -415.5363567820 steps=  516 RMS= 0.97772E-03 Markov E=    -415.5363026     t=   824668.7
Qu     203290 E=     -388.9542760030 steps=  542 RMS= 0.88426E-03 Markov E=    -415.5363568     t=   824670.4
Qu     203291 E=     -415.5363462591 steps=  335 RMS= 0.84032E-03 Markov E=    -415.5363568     t=   824671.2
Qu     203292 E=     -415.5363225427 steps=  308 RMS= 0.93583E-03 Markov E=    -415.5363463     t=   824672.0
Qu     203293 E=     -415.5363595989 steps=  396 RMS= 0.83033E-03 Markov E=    -415.5363225     t=   824673.1
Qu     203294 E=     -415.5363083528 steps=  307 RMS= 0.78239E-03 Markov E=    -415.5363596     t=   824673.8
Qu     203295 E=     -417.1206763450 steps=  427 RMS= 0.94197E-03 Markov E=    -415.5363084     t=   824675.0
Qu     203296 E=     -415.5363506417 steps=  439 RMS= 0.88694E-03 Markov E=    -417.1206763     t=   824676.3
Qu     203297 E=     -417.1206844532 steps=  476 RMS= 0.94306E-03 Markov E=    -417.1206763     t=   824677.7
Qu     203298 E=     -410.0635240602 steps=  612 RMS= 0.82458E-03 Markov E=    -417.1206845     t=   824679.7
Qu     203299 E=     -417.1206601082 steps=  280 RMS= 0.81715E-03 Markov E=    -417.1206845     t=   824680.3
Qu     203300 E=     -412.1697168870 steps=  505 RMS= 0.97320E-03 Markov E=    -417.1206601     t=   824681.8
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     203301 E=     -415.6769398339 steps=  413 RMS= 0.83008E-03 Markov E=    -417.1206601     t=   824683.0
Qu     203302 E=     -415.4646736529 steps=  349 RMS= 0.83258E-03 Markov E=    -415.6769398     t=   824683.9
Qu     203303 E=     -409.2622625315 steps=  562 RMS= 0.95415E-03 Markov E=    -415.4646737     t=   824685.7
Qu     203304 E=     -407.6290163953 steps=  480 RMS= 0.98581E-03 Markov E=    -415.4646737     t=   824687.1
Qu     203305 E=     -410.4001636999 steps=  393 RMS= 0.88163E-03 Markov E=    -415.4646737     t=   824688.2
Qu     203306 E=     -410.1935769310 steps=  437 RMS= 0.85240E-03 Markov E=    -415.4646737     t=   824689.4
Qu     203307 E=     -416.0120571449 steps=  331 RMS= 0.93735E-03 Markov E=    -415.4646737     t=   824690.2
Qu     203308 E=     -414.8917390377 steps=  315 RMS= 0.97440E-03 Markov E=    -416.0120571     t=   824691.0
Qu     203309 E=     -416.0120482693 steps=  281 RMS= 0.86621E-03 Markov E=    -416.0120571     t=   824691.7
Qu     203310 E=     -416.0120034741 steps=  294 RMS= 0.97187E-03 Markov E=    -416.0120483     t=   824692.4
Qu     203311 E=     -416.6125029617 steps=  496 RMS= 0.82896E-03 Markov E=    -416.0120035     t=   824693.9
Qu     203312 E=     -408.0709521648 steps=  533 RMS= 0.98401E-03 Markov E=    -416.6125030     t=   824695.5
Qu     203313 E=     -416.6125008348 steps=  297 RMS= 0.86494E-03 Markov E=    -416.6125030     t=   824696.3
Qu     203314 E=     -405.3727825572 steps=  719 RMS= 0.88170E-03 Markov E=    -416.6125008     t=   824698.7
Qu     203315 E=     -416.0120538646 steps=  335 RMS= 0.89345E-03 Markov E=    -416.6125008     t=   824699.6
Qu     203316 E=     -396.2529850589 steps=  487 RMS= 0.92027E-03 Markov E=    -416.0120539     t=   824701.0
Qu     203317 E=     -416.0120488701 steps=  312 RMS= 0.87944E-03 Markov E=    -416.0120539     t=   824701.8
Qu     203318 E=     -400.0469210555 steps=  482 RMS= 0.97595E-03 Markov E=    -416.0120489     t=   824703.2
Qu     203319 E=     -413.7281662400 steps=  404 RMS= 0.65459E-03 Markov E=    -416.0120489     t=   824704.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203320  did not converge
Qu     203320 E=   400973.6774660050 steps= 9341 RMS= 0.22224E-01 Markov E=    -416.0120489     t=   824746.5
Qu     203321 E=     -416.0120334305 steps=  277 RMS= 0.99746E-03 Markov E=    -416.0120489     t=   824747.1
Qu     203322 E=     -404.0272683873 steps=  411 RMS= 0.95145E-03 Markov E=    -416.0120334     t=   824748.3
Qu     203323 E=     -416.6124980497 steps=  321 RMS= 0.96372E-03 Markov E=    -416.0120334     t=   824749.1
Qu     203324 E=     -416.6124864914 steps=  372 RMS= 0.81739E-03 Markov E=    -416.6124980     t=   824750.1
Qu     203325 E=     -416.6125010574 steps=  407 RMS= 0.84825E-03 Markov E=    -416.6124865     t=   824751.2
Qu     203326 E=     -416.3351605467 steps=  307 RMS= 0.97209E-03 Markov E=    -416.6125011     t=   824752.0
Qu     203327 E=     -406.9421415713 steps=  544 RMS= 0.95769E-03 Markov E=    -416.3351605     t=   824753.6
Qu     203328 E=     -416.3351777714 steps=  534 RMS= 0.78897E-03 Markov E=    -416.3351605     t=   824755.3
Qu     203329 E=     -412.8487022330 steps=  568 RMS= 0.75073E-03 Markov E=    -416.3351778     t=   824757.1
Qu     203330 E=     -416.3351719962 steps=  385 RMS= 0.97347E-03 Markov E=    -416.3351778     t=   824758.1
Qu     203331 E=     -413.0732609034 steps=  834 RMS= 0.70764E-03 Markov E=    -416.3351720     t=   824761.0
Qu     203332 E=     -415.6435345011 steps=  335 RMS= 0.87533E-03 Markov E=    -416.3351720     t=   824761.8
Qu     203333 E=     -412.3329698515 steps=  342 RMS= 0.98698E-03 Markov E=    -416.3351720     t=   824762.7
Qu     203334 E=     -416.3351679488 steps=  262 RMS= 0.67536E-03 Markov E=    -416.3351720     t=   824763.3
Qu     203335 E=     -416.3389376252 steps=  589 RMS= 0.92361E-03 Markov E=    -416.3351679     t=   824765.2
Qu     203336 E=     -405.9258343263 steps=  446 RMS= 0.94105E-03 Markov E=    -416.3389376     t=   824766.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203337  did not converge
Qu     203337 E=   419745.8686416705 steps= 5668 RMS= 0.11581E-01 Markov E=    -416.3389376     t=   824791.7
Qu     203338 E=     -416.3351745439 steps=  426 RMS= 0.85844E-03 Markov E=    -416.3389376     t=   824792.9
Qu     203339 E=     -413.9046194089 steps=  627 RMS= 0.79444E-03 Markov E=    -416.3351745     t=   824794.9
Qu     203340 E=     -416.6491457040 steps=  447 RMS= 0.97075E-03 Markov E=    -416.3351745     t=   824796.2
Qu     203341 E=     -414.3059399764 steps=  336 RMS= 0.93980E-03 Markov E=    -416.6491457     t=   824797.1
Qu     203342 E=     -414.3059305656 steps=  297 RMS= 0.87866E-03 Markov E=    -414.3059400     t=   824797.8
Qu     203343 E=     -414.3059315321 steps=  352 RMS= 0.85204E-03 Markov E=    -414.3059306     t=   824798.8
Qu     203344 E=     -410.3057354693 steps=  389 RMS= 0.94508E-03 Markov E=    -414.3059315     t=   824799.8
Qu     203345 E=     -414.1799684775 steps=  497 RMS= 0.91558E-03 Markov E=    -414.3059315     t=   824801.3
Qu     203346 E=     -414.3058889435 steps=  273 RMS= 0.99377E-03 Markov E=    -414.3059315     t=   824801.9
Qu     203347 E=     -412.5383734989 steps=  544 RMS= 0.92635E-03 Markov E=    -414.3058889     t=   824803.6
WARNING - Quench  203348  did not converge
Qu     203348 E=   970207.4869002156 steps=10000 RMS= 0.53453E-01 Markov E=    -414.3058889     t=   824848.8
Qu     203349 E=     -414.3059292086 steps=  333 RMS= 0.94324E-03 Markov E=    -414.3058889     t=   824849.7
Qu     203350 E=     -414.1799619660 steps=  384 RMS= 0.95536E-03 Markov E=    -414.3059292     t=   824850.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     203351 E=     -414.1799674865 steps=  454 RMS= 0.97750E-03 Markov E=    -414.1799620     t=   824852.0
Qu     203352 E=     -414.2888051614 steps=  288 RMS= 0.92745E-03 Markov E=    -414.1799675     t=   824852.7
Qu     203353 E=     -414.2887922240 steps=  330 RMS= 0.99202E-03 Markov E=    -414.2888052     t=   824853.6
Qu     203354 E=     -390.5041617124 steps=  666 RMS= 0.93782E-03 Markov E=    -414.2887922     t=   824855.7
Qu     203355 E=     -410.3161128881 steps=  452 RMS= 0.94449E-03 Markov E=    -414.2887922     t=   824857.0
Qu     203356 E=     -414.2887775737 steps=  286 RMS= 0.92311E-03 Markov E=    -414.2887922     t=   824857.8
Qu     203357 E=     -414.1799536636 steps=  440 RMS= 0.86675E-03 Markov E=    -414.2887776     t=   824859.0
Qu     203358 E=     -411.6947908202 steps=  468 RMS= 0.95948E-03 Markov E=    -414.1799537     t=   824860.4
Qu     203359 E=     -408.1879567972 steps=  472 RMS= 0.83866E-03 Markov E=    -414.1799537     t=   824861.7
Qu     203360 E=     -414.1799659649 steps=  414 RMS= 0.96463E-03 Markov E=    -414.1799537     t=   824862.9
Qu     203361 E=     -411.8583941940 steps=  722 RMS= 0.70467E-03 Markov E=    -414.1799660     t=   824865.3
Qu     203362 E=     -411.8074539983 steps=  524 RMS= 0.94334E-03 Markov E=    -414.1799660     t=   824866.9
Qu     203363 E=     -414.2003427108 steps=  617 RMS= 0.91714E-03 Markov E=    -414.1799660     t=   824868.9
Qu     203364 E=     -414.3059471319 steps=  361 RMS= 0.72539E-03 Markov E=    -414.2003427     t=   824869.8
Qu     203365 E=     -414.1799625130 steps=  369 RMS= 0.77168E-03 Markov E=    -414.3059471     t=   824870.8
Qu     203366 E=     -414.3058525118 steps=  308 RMS= 0.99149E-03 Markov E=    -414.1799625     t=   824871.6
Qu     203367 E=     -408.0331273314 steps=  563 RMS= 0.85139E-03 Markov E=    -414.3058525     t=   824873.4
Qu     203368 E=     -414.1799315398 steps=  297 RMS= 0.91159E-03 Markov E=    -414.3058525     t=   824874.1
Qu     203369 E=     -414.1799699312 steps=  440 RMS= 0.99074E-03 Markov E=    -414.1799315     t=   824875.3
Qu     203370 E=     -403.5688088702 steps=  398 RMS= 0.96505E-03 Markov E=    -414.1799699     t=   824876.4
Qu     203371 E=     -409.4236888137 steps=  479 RMS= 0.96114E-03 Markov E=    -414.1799699     t=   824877.8
Qu     203372 E=     -414.1799292505 steps=  344 RMS= 0.96318E-03 Markov E=    -414.1799699     t=   824878.7
Qu     203373 E=     -414.3059571772 steps=  405 RMS= 0.84607E-03 Markov E=    -414.1799293     t=   824879.8
Qu     203374 E=     -410.3161098956 steps=  410 RMS= 0.82474E-03 Markov E=    -414.3059572     t=   824880.9
Qu     203375 E=     -414.1799653335 steps=  496 RMS= 0.84592E-03 Markov E=    -414.3059572     t=   824882.4
Qu     203376 E=     -414.1799664724 steps=  374 RMS= 0.80506E-03 Markov E=    -414.1799653     t=   824883.4
Qu     203377 E=     -414.1799669254 steps=  311 RMS= 0.87458E-03 Markov E=    -414.1799665     t=   824884.2
Qu     203378 E=     -414.1799653774 steps=  377 RMS= 0.77905E-03 Markov E=    -414.1799669     t=   824885.2
Qu     203379 E=     -402.6226069525 steps=  372 RMS= 0.92896E-03 Markov E=    -414.1799654     t=   824886.2
Qu     203380 E=     -405.2498918825 steps=  555 RMS= 0.92491E-03 Markov E=    -414.1799654     t=   824887.9
Qu     203381 E=     -414.1799467793 steps=  317 RMS= 0.89386E-03 Markov E=    -414.1799654     t=   824888.7
Qu     203382 E=     -414.1798880931 steps=  339 RMS= 0.79909E-03 Markov E=    -414.1799468     t=   824889.6
Qu     203383 E=     -414.3059557344 steps=  381 RMS= 0.95124E-03 Markov E=    -414.1798881     t=   824890.6
Qu     203384 E=     -412.9785272358 steps=  524 RMS= 0.91367E-03 Markov E=    -414.3059557     t=   824892.2
Qu     203385 E=     -401.0170080253 steps=  522 RMS= 0.97807E-03 Markov E=    -414.3059557     t=   824893.8
Qu     203386 E=     -414.1799670775 steps=  374 RMS= 0.65132E-03 Markov E=    -414.3059557     t=   824894.8
Qu     203387 E=     -414.1799553707 steps=  338 RMS= 0.97744E-03 Markov E=    -414.1799671     t=   824895.6
Qu     203388 E=     -414.1799682280 steps=  363 RMS= 0.89147E-03 Markov E=    -414.1799554     t=   824896.6
Qu     203389 E=     -379.2438185998 steps= 1033 RMS= 0.94938E-03 Markov E=    -414.1799682     t=   824900.2
Qu     203390 E=     -406.2773853602 steps=  368 RMS= 0.91176E-03 Markov E=    -414.1799682     t=   824901.2
Qu     203391 E=     -397.0007571572 steps=  582 RMS= 0.95860E-03 Markov E=    -414.1799682     t=   824903.0
Qu     203392 E=     -414.3059467706 steps=  390 RMS= 0.86631E-03 Markov E=    -414.1799682     t=   824904.1
Qu     203393 E=     -410.4696907439 steps=  453 RMS= 0.90464E-03 Markov E=    -414.3059468     t=   824905.4
Qu     203394 E=     -414.8226514074 steps=  571 RMS= 0.94665E-03 Markov E=    -410.4696907     t=   824907.2
Qu     203395 E=     -414.8226450458 steps=  437 RMS= 0.80715E-03 Markov E=    -414.8226514     t=   824908.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203396  did not converge
Qu     203396 E=  1018995.4745973470 steps= 5539 RMS= 0.13042     Markov E=    -414.8226450     t=   824933.0
Qu     203397 E=     -415.1066076342 steps=  334 RMS= 0.98096E-03 Markov E=    -414.8226450     t=   824933.9
Qu     203398 E=     -378.6893539313 steps=  912 RMS= 0.97593E-03 Markov E=    -415.1066076     t=   824937.1
Qu     203399 E=     -415.5675954738 steps=  313 RMS= 0.82516E-03 Markov E=    -415.1066076     t=   824937.9
Qu     203400 E=     -409.7888644045 steps=  510 RMS= 0.99507E-03 Markov E=    -415.5675955     t=   824939.4
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     203401 E=     -416.3985135343 steps=  345 RMS= 0.87773E-03 Markov E=    -415.5675955     t=   824940.3
Qu     203402 E=     -414.8226462539 steps=  470 RMS= 0.94110E-03 Markov E=    -416.3985135     t=   824941.7
Qu     203403 E=     -406.5793687626 steps=  377 RMS= 0.98773E-03 Markov E=    -414.8226463     t=   824942.7
Qu     203404 E=     -414.8226557091 steps=  496 RMS= 0.97688E-03 Markov E=    -414.8226463     t=   824944.2
Qu     203405 E=     -415.1066189931 steps=  433 RMS= 0.99470E-03 Markov E=    -414.8226557     t=   824945.4
Qu     203406 E=     -410.4696977075 steps=  565 RMS= 0.98656E-03 Markov E=    -415.1066190     t=   824947.2
Qu     203407 E=     -414.8226348089 steps=  460 RMS= 0.89100E-03 Markov E=    -410.4696977     t=   824948.5
Qu     203408 E=     -414.8226460945 steps=  311 RMS= 0.98564E-03 Markov E=    -414.8226348     t=   824949.3
Qu     203409 E=     -414.8240150512 steps=  483 RMS= 0.96650E-03 Markov E=    -414.8226461     t=   824950.7
Qu     203410 E=     -414.8226487184 steps=  335 RMS= 0.77037E-03 Markov E=    -414.8240151     t=   824951.5
Qu     203411 E=     -414.8226482442 steps=  439 RMS= 0.82225E-03 Markov E=    -414.8226487     t=   824952.8
Qu     203412 E=     -414.5631429667 steps=  475 RMS= 0.93119E-03 Markov E=    -414.8226482     t=   824954.2
Qu     203413 E=     -414.5630879719 steps=  303 RMS= 0.90995E-03 Markov E=    -414.5631430     t=   824954.9
Qu     203414 E=     -410.1824922920 steps=  715 RMS= 0.94310E-03 Markov E=    -414.5630880     t=   824957.4
Qu     203415 E=     -415.8054137375 steps=  717 RMS= 0.79347E-03 Markov E=    -414.5630880     t=   824959.8
Qu     203416 E=     -410.0770018333 steps=  623 RMS= 0.92280E-03 Markov E=    -415.8054137     t=   824961.8
Qu     203417 E=     -414.6544135088 steps=  423 RMS= 0.72761E-03 Markov E=    -415.8054137     t=   824963.0
Qu     203418 E=     -415.8054116599 steps=  386 RMS= 0.71428E-03 Markov E=    -414.6544135     t=   824964.1
Qu     203419 E=     -415.8053248574 steps=  353 RMS= 0.96169E-03 Markov E=    -415.8054117     t=   824965.0
Qu     203420 E=     -415.8053662627 steps=  354 RMS= 0.92506E-03 Markov E=    -415.8053249     t=   824965.9
Qu     203421 E=     -414.6543745705 steps=  431 RMS= 0.92006E-03 Markov E=    -415.8053663     t=   824967.1
Qu     203422 E=     -401.8004424861 steps=  441 RMS= 0.88820E-03 Markov E=    -415.8053663     t=   824968.4
Qu     203423 E=     -415.8054097514 steps=  365 RMS= 0.80860E-03 Markov E=    -415.8053663     t=   824969.3
Qu     203424 E=     -415.8053719969 steps=  351 RMS= 0.93512E-03 Markov E=    -415.8054098     t=   824970.3
Qu     203425 E=     -415.8053942849 steps=  288 RMS= 0.96364E-03 Markov E=    -415.8053720     t=   824971.0
Qu     203426 E=     -415.8054086632 steps=  423 RMS= 0.90366E-03 Markov E=    -415.8053943     t=   824972.1
Qu     203427 E=     -415.8053521042 steps=  344 RMS= 0.93784E-03 Markov E=    -415.8054087     t=   824973.0
Qu     203428 E=     -415.8054071529 steps=  473 RMS= 0.99136E-03 Markov E=    -415.8053521     t=   824974.4
Qu     203429 E=     -414.6544201291 steps=  390 RMS= 0.63313E-03 Markov E=    -415.8054072     t=   824975.5
Qu     203430 E=     -415.8053717356 steps=  447 RMS= 0.97257E-03 Markov E=    -415.8054072     t=   824976.8
Qu     203431 E=     -416.9833942881 steps=  509 RMS= 0.80191E-03 Markov E=    -415.8053717     t=   824978.3
Qu     203432 E=     -416.9834118966 steps=  367 RMS= 0.92927E-03 Markov E=    -416.9833943     t=   824979.3
Qu     203433 E=     -403.8547436977 steps=  473 RMS= 0.92355E-03 Markov E=    -416.9834119     t=   824980.6
Qu     203434 E=     -416.9834262441 steps=  353 RMS= 0.90114E-03 Markov E=    -416.9834119     t=   824981.6
Qu     203435 E=     -416.9834250666 steps=  359 RMS= 0.97378E-03 Markov E=    -416.9834262     t=   824982.5
Qu     203436 E=     -416.9833593754 steps=  323 RMS= 0.96509E-03 Markov E=    -416.9834251     t=   824983.3
Qu     203437 E=     -416.9834237146 steps=  322 RMS= 0.84930E-03 Markov E=    -416.9833594     t=   824984.1
Qu     203438 E=     -415.8054165600 steps=  507 RMS= 0.96639E-03 Markov E=    -416.9834237     t=   824985.7
Qu     203439 E=     -398.0439651151 steps=  450 RMS= 0.89779E-03 Markov E=    -415.8054166     t=   824986.9
Qu     203440 E=     -415.8053899918 steps=  370 RMS= 0.97614E-03 Markov E=    -415.8054166     t=   824987.9
Qu     203441 E=     -415.8053453153 steps=  312 RMS= 0.94789E-03 Markov E=    -415.8053900     t=   824988.7
Qu     203442 E=     -396.7756196632 steps=  614 RMS= 0.83356E-03 Markov E=    -415.8053453     t=   824990.6
Qu     203443 E=     -415.8053923806 steps=  305 RMS= 0.93679E-03 Markov E=    -415.8053453     t=   824991.4
Qu     203444 E=     -416.7414886700 steps=  326 RMS= 0.86342E-03 Markov E=    -415.8053924     t=   824992.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203445  did not converge
Qu     203445 E=  1004233.8399620980 steps= 4781 RMS= 0.83301E-01 Markov E=    -416.7414887     t=   825013.4
Qu     203446 E=     -408.4799707664 steps=  556 RMS= 0.97560E-03 Markov E=    -416.7414887     t=   825015.1
Qu     203447 E=     -416.7414636088 steps=  276 RMS= 0.85931E-03 Markov E=    -416.7414887     t=   825015.8
Qu     203448 E=     -416.3286464245 steps=  436 RMS= 0.95703E-03 Markov E=    -416.7414636     t=   825017.0
Qu     203449 E=     -412.6215878420 steps=  515 RMS= 0.96316E-03 Markov E=    -416.3286464     t=   825018.6
Qu     203450 E=     -416.3286384347 steps=  400 RMS= 0.87505E-03 Markov E=    -416.3286464     t=   825019.7
Acceptance ratio for previous     50 steps=  0.7600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     203451 E=     -416.3286385536 steps=  448 RMS= 0.87773E-03 Markov E=    -416.3286384     t=   825021.0
Qu     203452 E=     -416.3286514815 steps=  390 RMS= 0.82840E-03 Markov E=    -416.3286386     t=   825022.0
Qu     203453 E=     -413.8756840986 steps=  382 RMS= 0.69937E-03 Markov E=    -416.3286515     t=   825023.0
Qu     203454 E=     -417.3823939413 steps=  416 RMS= 0.75651E-03 Markov E=    -416.3286515     t=   825024.2
Qu     203455 E=     -404.6525608979 steps=  650 RMS= 0.92665E-03 Markov E=    -417.3823939     t=   825026.3
Qu     203456 E=     -400.5418274017 steps=  497 RMS= 0.98295E-03 Markov E=    -417.3823939     t=   825027.8
Qu     203457 E=     -416.3286557754 steps=  400 RMS= 0.82089E-03 Markov E=    -417.3823939     t=   825028.9
Qu     203458 E=     -389.6387781061 steps=  731 RMS= 0.86552E-03 Markov E=    -416.3286558     t=   825031.3
Qu     203459 E=     -397.0932222739 steps=  501 RMS= 0.99876E-03 Markov E=    -416.3286558     t=   825032.8
Qu     203460 E=     -397.5776838158 steps=  853 RMS= 0.91829E-03 Markov E=    -416.3286558     t=   825035.8
Qu     203461 E=     -416.3286543055 steps=  432 RMS= 0.95080E-03 Markov E=    -416.3286558     t=   825037.1
Qu     203462 E=     -416.3286222554 steps=  373 RMS= 0.88174E-03 Markov E=    -416.3286543     t=   825038.1
Qu     203463 E=     -416.3285451046 steps=  355 RMS= 0.91074E-03 Markov E=    -416.3286223     t=   825039.0
Qu     203464 E=     -409.2305880054 steps=  867 RMS= 0.59525E-03 Markov E=    -416.3285451     t=   825042.1
Qu     203465 E=     -416.3286488263 steps=  453 RMS= 0.97920E-03 Markov E=    -416.3285451     t=   825043.4
Qu     203466 E=     -416.3286287596 steps=  314 RMS= 0.84400E-03 Markov E=    -416.3286488     t=   825044.2
Qu     203467 E=     -416.3286252730 steps=  357 RMS= 0.99194E-03 Markov E=    -416.3286288     t=   825045.1
Qu     203468 E=     -411.4540781520 steps=  507 RMS= 0.94096E-03 Markov E=    -416.3286253     t=   825046.7
Qu     203469 E=     -406.8745020804 steps=  480 RMS= 0.92664E-03 Markov E=    -416.3286253     t=   825048.1
Qu     203470 E=     -416.3286428376 steps=  345 RMS= 0.87968E-03 Markov E=    -416.3286253     t=   825049.0
Qu     203471 E=     -417.3822148071 steps=  394 RMS= 0.98776E-03 Markov E=    -416.3286428     t=   825050.0
Qu     203472 E=     2068.5236513034 steps=  436 RMS= 0.83980E-03 Markov E=    -417.3822148     t=   825051.3
Qu     203473 E=     -412.2722676341 steps=  515 RMS= 0.82788E-03 Markov E=    -417.3822148     t=   825052.9
Qu     203474 E=     -417.3823859826 steps=  311 RMS= 0.95221E-03 Markov E=    -417.3822148     t=   825053.6
Qu     203475 E=     -417.3823717894 steps=  369 RMS= 0.98548E-03 Markov E=    -417.3823860     t=   825054.6
Qu     203476 E=     -416.4415227308 steps=  684 RMS= 0.72375E-03 Markov E=    -417.3823718     t=   825056.9
Qu     203477 E=     -417.3823838545 steps=  518 RMS= 0.99266E-03 Markov E=    -417.3823718     t=   825058.6
Qu     203478 E=     -406.9865740606 steps=  523 RMS= 0.98227E-03 Markov E=    -417.3823839     t=   825060.2
Qu     203479 E=     -417.3823928750 steps=  431 RMS= 0.99185E-03 Markov E=    -417.3823839     t=   825061.4
Qu     203480 E=     -417.3823982413 steps=  483 RMS= 0.70542E-03 Markov E=    -417.3823929     t=   825062.8
Qu     203481 E=     -417.3823908601 steps=  382 RMS= 0.94875E-03 Markov E=    -417.3823982     t=   825063.8
Qu     203482 E=     -417.3822699019 steps=  378 RMS= 0.98009E-03 Markov E=    -417.3823909     t=   825064.9
Qu     203483 E=     -399.5543477393 steps=  479 RMS= 0.81230E-03 Markov E=    -417.3822699     t=   825066.2
Qu     203484 E=     -417.3823794465 steps=  681 RMS= 0.95196E-03 Markov E=    -417.3822699     t=   825068.5
Qu     203485 E=     -417.3823615540 steps=  361 RMS= 0.98398E-03 Markov E=    -417.3823794     t=   825069.4
Qu     203486 E=     -417.3823911985 steps=  468 RMS= 0.99290E-03 Markov E=    -417.3823616     t=   825070.8
Qu     203487 E=     -410.6431193501 steps=  488 RMS= 0.95481E-03 Markov E=    -417.3823912     t=   825072.3
Qu     203488 E=     -416.3286519779 steps=  501 RMS= 0.81432E-03 Markov E=    -417.3823912     t=   825073.8
Qu     203489 E=     -412.2722785004 steps=  620 RMS= 0.87497E-03 Markov E=    -417.3823912     t=   825075.8
Qu     203490 E=     -416.3205680256 steps=  628 RMS= 0.85288E-03 Markov E=    -417.3823912     t=   825077.8
Qu     203491 E=     -410.1935820496 steps=  479 RMS= 0.88030E-03 Markov E=    -416.3205680     t=   825079.2
Qu     203492 E=     -410.1935713976 steps=  429 RMS= 0.94974E-03 Markov E=    -416.3205680     t=   825080.4
Qu     203493 E=     -416.3286423989 steps=  435 RMS= 0.74419E-03 Markov E=    -416.3205680     t=   825081.7
Qu     203494 E=     -413.8756883765 steps=  425 RMS= 0.79776E-03 Markov E=    -416.3286424     t=   825082.8
Qu     203495 E=     -410.6231553424 steps=  468 RMS= 0.82159E-03 Markov E=    -416.3286424     t=   825084.2
Qu     203496 E=     -410.1935841024 steps=  675 RMS= 0.78380E-03 Markov E=    -416.3286424     t=   825086.4
Qu     203497 E=     -400.8499838668 steps=  600 RMS= 0.81795E-03 Markov E=    -416.3286424     t=   825088.3
Qu     203498 E=     -413.8756966391 steps=  450 RMS= 0.76243E-03 Markov E=    -416.3286424     t=   825089.6
Qu     203499 E=     -416.3286459567 steps=  405 RMS= 0.68736E-03 Markov E=    -416.3286424     t=   825090.7
Qu     203500 E=     -416.3286194151 steps=  320 RMS= 0.94208E-03 Markov E=    -416.3286460     t=   825091.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203501  did not converge
Qu     203501 E=   941772.2573454427 steps= 8725 RMS= 0.16895E-01 Markov E=    -416.3286194     t=   825130.1
Qu     203502 E=     -410.1935817417 steps=  470 RMS= 0.99476E-03 Markov E=    -416.3286194     t=   825131.5
Qu     203503 E=     -416.3286368683 steps=  414 RMS= 0.95717E-03 Markov E=    -416.3286194     t=   825132.7
Qu     203504 E=     -409.5323544424 steps=  623 RMS= 0.78002E-03 Markov E=    -416.3286369     t=   825134.7
Qu     203505 E=     -407.2315353922 steps=  399 RMS= 0.93950E-03 Markov E=    -416.3286369     t=   825135.7
Qu     203506 E=     -415.7318399756 steps=  783 RMS= 0.67405E-03 Markov E=    -416.3286369     t=   825138.5
Qu     203507 E=     -415.7318138175 steps=  365 RMS= 0.93415E-03 Markov E=    -415.7318400     t=   825139.5
Qu     203508 E=     -408.4679068011 steps=  650 RMS= 0.99954E-03 Markov E=    -415.7318138     t=   825141.6
Qu     203509 E=     -415.7318280191 steps=  327 RMS= 0.86061E-03 Markov E=    -415.7318138     t=   825142.5
Qu     203510 E=     -411.6717747907 steps=  465 RMS= 0.95283E-03 Markov E=    -415.7318280     t=   825143.8
Qu     203511 E=     -396.9203023532 steps=  657 RMS= 0.77730E-03 Markov E=    -415.7318280     t=   825145.9
Qu     203512 E=     -402.8568573121 steps=  654 RMS= 0.79705E-03 Markov E=    -415.7318280     t=   825148.1
Qu     203513 E=     -408.5823619440 steps=  520 RMS= 0.89794E-03 Markov E=    -415.7318280     t=   825149.7
Qu     203514 E=     -408.4568418696 steps=  608 RMS= 0.95696E-03 Markov E=    -415.7318280     t=   825151.7
Qu     203515 E=     -417.5828118364 steps=  853 RMS= 0.66595E-03 Markov E=    -415.7318280     t=   825154.7
Qu     203516 E=     -399.3633018908 steps=  441 RMS= 0.99241E-03 Markov E=    -417.5828118     t=   825156.0
Qu     203517 E=     -417.5827581289 steps=  410 RMS= 0.82974E-03 Markov E=    -417.5828118     t=   825157.1
Qu     203518 E=     -415.8303329564 steps=  589 RMS= 0.83638E-03 Markov E=    -417.5827581     t=   825159.0
Qu     203519 E=     -415.8302992081 steps=  317 RMS= 0.97646E-03 Markov E=    -415.8303330     t=   825159.8
Qu     203520 E=     -413.2601232198 steps=  389 RMS= 0.93504E-03 Markov E=    -415.8302992     t=   825160.9
Qu     203521 E=     -413.2601121732 steps=  436 RMS= 0.92738E-03 Markov E=    -415.8302992     t=   825162.1
Qu     203522 E=     -415.8303032398 steps=  369 RMS= 0.99553E-03 Markov E=    -415.8302992     t=   825163.1
Qu     203523 E=     -415.8303325250 steps=  337 RMS= 0.85226E-03 Markov E=    -415.8303032     t=   825164.0
Qu     203524 E=     -402.4662171284 steps=  627 RMS= 0.80487E-03 Markov E=    -415.8303325     t=   825166.0
Qu     203525 E=     -413.2944673479 steps=  389 RMS= 0.99993E-03 Markov E=    -415.8303325     t=   825167.0
Qu     203526 E=     -413.2601287658 steps=  434 RMS= 0.73248E-03 Markov E=    -415.8303325     t=   825168.3
Qu     203527 E=     -413.2601293873 steps=  370 RMS= 0.89034E-03 Markov E=    -415.8303325     t=   825169.3
WARNING - Quench  203528  did not converge
Qu     203528 E=   972338.9025284718 steps=10000 RMS=  2.7633     Markov E=    -415.8303325     t=   825214.3
Qu     203529 E=     -413.9155814558 steps=  831 RMS= 0.89714E-03 Markov E=    -415.8303325     t=   825217.3
Qu     203530 E=     -416.5649805435 steps=  362 RMS= 0.99329E-03 Markov E=    -415.8303325     t=   825218.2
Qu     203531 E=     -419.6483381820 steps=  406 RMS= 0.84320E-03 Markov E=    -416.5649805     t=   825219.4
Qu     203532 E=     -409.6442839505 steps=  434 RMS= 0.88827E-03 Markov E=    -419.6483382     t=   825220.6
Qu     203533 E=     2079.8994337965 steps=  498 RMS= 0.91147E-03 Markov E=    -419.6483382     t=   825222.0
Qu     203534 E=     -415.1131752731 steps=  462 RMS= 0.86074E-03 Markov E=    -419.6483382     t=   825223.4
Qu     203535 E=     2090.8150097851 steps=  757 RMS= 0.81567E-03 Markov E=    -419.6483382     t=   825226.0
Qu     203536 E=     -412.1322520849 steps=  406 RMS= 0.92565E-03 Markov E=    -419.6483382     t=   825227.1
Qu     203537 E=     -399.6100451569 steps=  405 RMS= 0.96061E-03 Markov E=    -419.6483382     t=   825228.2
Qu     203538 E=     -417.7658632990 steps=  441 RMS= 0.84898E-03 Markov E=    -419.6483382     t=   825229.5
Qu     203539 E=     -412.7665275072 steps=  455 RMS= 0.98632E-03 Markov E=    -419.6483382     t=   825230.8
Qu     203540 E=     -419.6483333396 steps=  383 RMS= 0.81546E-03 Markov E=    -419.6483382     t=   825231.8
Qu     203541 E=     -409.8567811951 steps=  578 RMS= 0.95507E-03 Markov E=    -419.6483333     t=   825233.6
Qu     203542 E=     -399.7856281502 steps=  902 RMS= 0.77903E-03 Markov E=    -419.6483333     t=   825237.0
Qu     203543 E=     -400.7778260247 steps=  967 RMS= 0.73442E-03 Markov E=    -419.6483333     t=   825240.5
Qu     203544 E=     -386.9506260650 steps=  825 RMS= 0.72099E-03 Markov E=    -419.6483333     t=   825243.4
Qu     203545 E=     -411.5615507816 steps=  648 RMS= 0.85510E-03 Markov E=    -419.6483333     t=   825245.6
Qu     203546 E=     -410.8237552298 steps=  668 RMS= 0.97756E-03 Markov E=    -419.6483333     t=   825247.9
Qu     203547 E=     -418.2514201676 steps=  517 RMS= 0.81551E-03 Markov E=    -419.6483333     t=   825249.5
Qu     203548 E=   148936.4110075513 steps= 4516 RMS= 0.91854E-03 Markov E=    -419.6483333     t=   825269.1
Qu     203549 E=     -419.6483315873 steps=  318 RMS= 0.97836E-03 Markov E=    -419.6483333     t=   825270.0
Qu     203550 E=     -398.1031748848 steps=  711 RMS= 0.98041E-03 Markov E=    -419.6483316     t=   825272.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     203551 E=     -414.3778112305 steps=  391 RMS= 0.88032E-03 Markov E=    -419.6483316     t=   825273.4
Qu     203552 E=     -417.1433883084 steps=  353 RMS= 0.95310E-03 Markov E=    -419.6483316     t=   825274.4
Qu     203553 E=     -417.1049567761 steps=  698 RMS= 0.97768E-03 Markov E=    -419.6483316     t=   825276.8
Qu     203554 E=     -417.5752076618 steps=  770 RMS= 0.92255E-03 Markov E=    -419.6483316     t=   825279.5
Qu     203555 E=     -417.5751897927 steps=  350 RMS= 0.98195E-03 Markov E=    -417.5752077     t=   825280.4
Qu     203556 E=     -413.9804136226 steps=  567 RMS= 0.98368E-03 Markov E=    -417.5751898     t=   825282.2
Qu     203557 E=     -406.7393534531 steps=  404 RMS= 0.94453E-03 Markov E=    -417.5751898     t=   825283.3
Qu     203558 E=     -399.0872946010 steps=  652 RMS= 0.96493E-03 Markov E=    -417.5751898     t=   825285.5
Qu     203559 E=     -413.9804091281 steps=  396 RMS= 0.99872E-03 Markov E=    -417.5751898     t=   825286.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203560  did not converge
Qu     203560 E=   418335.4837948221 steps= 5057 RMS= 0.39532E-02 Markov E=    -417.5751898     t=   825309.0
Qu     203561 E=     -418.3834717485 steps=  473 RMS= 0.81825E-03 Markov E=    -417.5751898     t=   825310.4
Qu     203562 E=     -413.9804013878 steps=  409 RMS= 0.83973E-03 Markov E=    -418.3834717     t=   825311.5
Qu     203563 E=     -411.3664944793 steps=  405 RMS= 0.95395E-03 Markov E=    -418.3834717     t=   825312.6
Qu     203564 E=     -411.3664953953 steps=  452 RMS= 0.98921E-03 Markov E=    -418.3834717     t=   825313.9
Qu     203565 E=     -417.5780455516 steps=  448 RMS= 0.89066E-03 Markov E=    -418.3834717     t=   825315.2
Qu     203566 E=     -417.5780274747 steps=  279 RMS= 0.91911E-03 Markov E=    -417.5780456     t=   825315.9
Qu     203567 E=     -415.7930603967 steps=  498 RMS= 0.92380E-03 Markov E=    -417.5780275     t=   825317.4
Qu     203568 E=     -417.5780378936 steps=  320 RMS= 0.98251E-03 Markov E=    -417.5780275     t=   825318.2
Qu     203569 E=     -417.5780362314 steps=  288 RMS= 0.79775E-03 Markov E=    -417.5780379     t=   825318.9
Qu     203570 E=     -412.9024032689 steps=  360 RMS= 0.89400E-03 Markov E=    -417.5780362     t=   825319.9
Qu     203571 E=     -399.2020049539 steps=  491 RMS= 0.87273E-03 Markov E=    -417.5780362     t=   825321.3
Qu     203572 E=     -413.4435522654 steps=  394 RMS= 0.92862E-03 Markov E=    -417.5780362     t=   825322.4
Qu     203573 E=     -410.2331109399 steps=  321 RMS= 0.90175E-03 Markov E=    -417.5780362     t=   825323.2
Qu     203574 E=     -417.5780347329 steps=  389 RMS= 0.92746E-03 Markov E=    -417.5780362     t=   825324.2
Qu     203575 E=     -412.9023984726 steps=  312 RMS= 0.81021E-03 Markov E=    -417.5780347     t=   825325.0
Qu     203576 E=     -417.5780414189 steps=  287 RMS= 0.90755E-03 Markov E=    -417.5780347     t=   825325.7
Qu     203577 E=     -398.4082466998 steps=  438 RMS= 0.96348E-03 Markov E=    -417.5780414     t=   825326.9
Qu     203578 E=     -402.8094697032 steps=  627 RMS= 0.97518E-03 Markov E=    -417.5780414     t=   825329.1
Qu     203579 E=     -410.1670050970 steps=  443 RMS= 0.68483E-03 Markov E=    -417.5780414     t=   825330.3
Qu     203580 E=     -398.1237545997 steps=  672 RMS= 0.99735E-03 Markov E=    -417.5780414     t=   825332.6
Qu     203581 E=     -413.2072044974 steps=  385 RMS= 0.91429E-03 Markov E=    -417.5780414     t=   825333.7
Qu     203582 E=     -417.5780447736 steps=  360 RMS= 0.99547E-03 Markov E=    -417.5780414     t=   825334.6
Qu     203583 E=     -417.5780376228 steps=  331 RMS= 0.76892E-03 Markov E=    -417.5780448     t=   825335.5
Qu     203584 E=     -413.2072052057 steps=  320 RMS= 0.80860E-03 Markov E=    -417.5780376     t=   825336.3
Qu     203585 E=     -401.5168989920 steps=  416 RMS= 0.97336E-03 Markov E=    -417.5780376     t=   825337.4
Qu     203586 E=     -410.5940717668 steps=  472 RMS= 0.94018E-03 Markov E=    -417.5780376     t=   825338.8
Qu     203587 E=     -408.5356166837 steps=  383 RMS= 0.77315E-03 Markov E=    -417.5780376     t=   825339.9
Qu     203588 E=     -417.5780416531 steps=  282 RMS= 0.86752E-03 Markov E=    -417.5780376     t=   825340.6
Qu     203589 E=     -412.9024247438 steps=  405 RMS= 0.87475E-03 Markov E=    -417.5780417     t=   825341.7
Qu     203590 E=     -410.5410397350 steps=  605 RMS= 0.83181E-03 Markov E=    -417.5780417     t=   825343.6
Qu     203591 E=     -414.9605230426 steps=  320 RMS= 0.98450E-03 Markov E=    -417.5780417     t=   825344.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203592  did not converge
Qu     203592 E=   418343.8955169963 steps= 6097 RMS= 0.22630E-02 Markov E=    -417.5780417     t=   825372.2
Qu     203593 E=     -417.5780530362 steps=  593 RMS= 0.94882E-03 Markov E=    -417.5780417     t=   825374.1
Qu     203594 E=     -417.5780432222 steps=  382 RMS= 0.70772E-03 Markov E=    -417.5780530     t=   825375.2
Qu     203595 E=     -417.5780428512 steps=  260 RMS= 0.77632E-03 Markov E=    -417.5780432     t=   825375.8
Qu     203596 E=     -407.3249847971 steps=  367 RMS= 0.94603E-03 Markov E=    -417.5780429     t=   825376.8
Qu     203597 E=     -401.2411613544 steps=  624 RMS= 0.78899E-03 Markov E=    -417.5780429     t=   825378.8
Qu     203598 E=     -409.0705554911 steps=  717 RMS= 0.86087E-03 Markov E=    -417.5780429     t=   825381.3
Qu     203599 E=     -392.5857047283 steps=  445 RMS= 0.95952E-03 Markov E=    -417.5780429     t=   825382.5
Qu     203600 E=     -369.9264418493 steps=  701 RMS= 0.91937E-03 Markov E=    -417.5780429     t=   825384.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     203601 E=     -417.5780440022 steps=  305 RMS= 0.87805E-03 Markov E=    -417.5780429     t=   825385.7
Qu     203602 E=     -418.7846714640 steps=  359 RMS= 0.81432E-03 Markov E=    -417.5780440     t=   825386.7
Qu     203603 E=     -394.4623441057 steps=  639 RMS= 0.96842E-03 Markov E=    -418.7846715     t=   825388.7
Qu     203604 E=     -408.9132844358 steps=  420 RMS= 0.88589E-03 Markov E=    -418.7846715     t=   825389.9
Qu     203605 E=     -394.0287518566 steps=  410 RMS= 0.88045E-03 Markov E=    -418.7846715     t=   825391.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203606  did not converge
Qu     203606 E=   418334.9580290613 steps= 7062 RMS= 0.79192E-02 Markov E=    -418.7846715     t=   825422.9
Qu     203607 E=     -413.4435483292 steps=  524 RMS= 0.86436E-03 Markov E=    -418.7846715     t=   825424.5
Qu     203608 E=     -404.2516620213 steps=  329 RMS= 0.82831E-03 Markov E=    -418.7846715     t=   825425.3
Qu     203609 E=     -419.1130578278 steps=  350 RMS= 0.98111E-03 Markov E=    -418.7846715     t=   825426.2
Qu     203610 E=     -402.3272290109 steps=  353 RMS= 0.77869E-03 Markov E=    -419.1130578     t=   825427.1
Qu     203611 E=     -412.1322738449 steps=  408 RMS= 0.91421E-03 Markov E=    -419.1130578     t=   825428.3
Qu     203612 E=     -408.1798470189 steps=  326 RMS= 0.95413E-03 Markov E=    -419.1130578     t=   825429.1
Qu     203613 E=     -413.3519249999 steps=  591 RMS= 0.89327E-03 Markov E=    -419.1130578     t=   825431.0
Qu     203614 E=     -422.3025123911 steps=  335 RMS= 0.92466E-03 Markov E=    -419.1130578     t=   825431.9
Qu     203615 E=     -419.8988720856 steps=  602 RMS= 0.91219E-03 Markov E=    -422.3025124     t=   825433.9
Qu     203616 E=     -415.7468551472 steps=  397 RMS= 0.96048E-03 Markov E=    -422.3025124     t=   825435.0
Qu     203617 E=     -420.1347265799 steps=  358 RMS= 0.89861E-03 Markov E=    -422.3025124     t=   825435.9
Qu     203618 E=     -419.8104367403 steps=  379 RMS= 0.98150E-03 Markov E=    -422.3025124     t=   825436.9
Qu     203619 E=     -418.4300499292 steps=  492 RMS= 0.99536E-03 Markov E=    -422.3025124     t=   825438.4
Qu     203620 E=     -409.0728542189 steps=  345 RMS= 0.95972E-03 Markov E=    -422.3025124     t=   825439.3
Qu     203621 E=     -422.3025029523 steps=  261 RMS= 0.94023E-03 Markov E=    -422.3025124     t=   825439.9
Qu     203622 E=     -410.3920537633 steps=  441 RMS= 0.85842E-03 Markov E=    -422.3025030     t=   825441.2
Qu     203623 E=     -420.7102666072 steps=  283 RMS= 0.76473E-03 Markov E=    -422.3025030     t=   825441.9
Qu     203624 E=     -419.1083542343 steps=  277 RMS= 0.87878E-03 Markov E=    -422.3025030     t=   825442.6
Qu     203625 E=     -407.8624559946 steps=  432 RMS= 0.99658E-03 Markov E=    -422.3025030     t=   825443.9
Qu     203626 E=     -418.3065420186 steps=  471 RMS= 0.99904E-03 Markov E=    -422.3025030     t=   825445.5
Qu     203627 E=     -417.9755913354 steps=  445 RMS= 0.96914E-03 Markov E=    -422.3025030     t=   825447.0
Qu     203628 E=     -422.3025145668 steps=  265 RMS= 0.68493E-03 Markov E=    -422.3025030     t=   825447.7
Qu     203629 E=     -408.8953380712 steps=  397 RMS= 0.92333E-03 Markov E=    -422.3025146     t=   825448.8
Qu     203630 E=     -420.5720960089 steps=  301 RMS= 0.92113E-03 Markov E=    -422.3025146     t=   825449.6
Qu     203631 E=     -414.6004182771 steps=  386 RMS= 0.90491E-03 Markov E=    -422.3025146     t=   825450.8
Qu     203632 E=     -418.8623892942 steps=  311 RMS= 0.90443E-03 Markov E=    -422.3025146     t=   825451.6
Qu     203633 E=     -419.4466337422 steps=  317 RMS= 0.85178E-03 Markov E=    -422.3025146     t=   825452.5
Qu     203634 E=     -420.7102568719 steps=  288 RMS= 0.99517E-03 Markov E=    -422.3025146     t=   825453.2
Qu     203635 E=     -411.2088264419 steps=  389 RMS= 0.95698E-03 Markov E=    -422.3025146     t=   825454.4
Qu     203636 E=     -420.7102659070 steps=  299 RMS= 0.99533E-03 Markov E=    -422.3025146     t=   825455.2
Qu     203637 E=     -417.1439674872 steps=  346 RMS= 0.93131E-03 Markov E=    -422.3025146     t=   825456.2
Qu     203638 E=     -398.3050017344 steps=  577 RMS= 0.99276E-03 Markov E=    -422.3025146     t=   825458.3
Qu     203639 E=     -421.1182233865 steps=  368 RMS= 0.96935E-03 Markov E=    -422.3025146     t=   825459.3
Qu     203640 E=     -422.3025009200 steps=  356 RMS= 0.86662E-03 Markov E=    -422.3025146     t=   825460.4
Qu     203641 E=     -412.6617571860 steps=  393 RMS= 0.96320E-03 Markov E=    -422.3025009     t=   825461.5
Qu     203642 E=     -422.3025232465 steps=  310 RMS= 0.91209E-03 Markov E=    -422.3025009     t=   825462.4
Qu     203643 E=     -410.5624971322 steps=  446 RMS= 0.85386E-03 Markov E=    -422.3025232     t=   825463.8
Qu     203644 E=     -414.9040675535 steps=  296 RMS= 0.86132E-03 Markov E=    -422.3025232     t=   825464.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203645  did not converge
Qu     203645 E=   388809.5122975016 steps= 6045 RMS= 0.43500E-02 Markov E=    -422.3025232     t=   825497.5
Qu     203646 E=     -419.1863006154 steps=  336 RMS= 0.96712E-03 Markov E=    -422.3025232     t=   825498.4
Qu     203647 E=     -409.6737495570 steps=  349 RMS= 0.97135E-03 Markov E=    -422.3025232     t=   825499.4
Qu     203648 E=     -407.2939475020 steps=  446 RMS= 0.88384E-03 Markov E=    -422.3025232     t=   825500.8
Qu     203649 E=     -415.2197374338 steps=  450 RMS= 0.96704E-03 Markov E=    -422.3025232     t=   825502.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203650  did not converge
Qu     203650 E=   403317.3434323515 steps= 5619 RMS= 0.40177E-02 Markov E=    -422.3025232     t=   825533.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     203651 E=     -395.7777846609 steps=  419 RMS= 0.97291E-03 Markov E=    -422.3025232     t=   825534.7
Qu     203652 E=     -422.3025101634 steps=  401 RMS= 0.98612E-03 Markov E=    -422.3025232     t=   825536.0
Qu     203653 E=     -420.7102651985 steps=  305 RMS= 0.77358E-03 Markov E=    -422.3025102     t=   825536.8
Qu     203654 E=     -404.3820452762 steps=  455 RMS= 0.85859E-03 Markov E=    -422.3025102     t=   825538.3
Qu     203655 E=     -422.3025099522 steps=  319 RMS= 0.90079E-03 Markov E=    -422.3025102     t=   825539.1
Qu     203656 E=     -407.6531328141 steps=  427 RMS= 0.96394E-03 Markov E=    -422.3025100     t=   825540.5
Qu     203657 E=     -421.8641837405 steps=  283 RMS= 0.92351E-03 Markov E=    -422.3025100     t=   825541.2
Qu     203658 E=     -423.2299211259 steps=  294 RMS= 0.74478E-03 Markov E=    -421.8641837     t=   825542.0
Qu     203659 E=     -421.5435934358 steps=  467 RMS= 0.96554E-03 Markov E=    -423.2299211     t=   825543.6
Qu     203660 E=     -416.7948710351 steps=  370 RMS= 0.83447E-03 Markov E=    -423.2299211     t=   825544.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203661  did not converge
Qu     203661 E=   557867.4577882957 steps= 4922 RMS= 0.58266E-01 Markov E=    -423.2299211     t=   825571.7
Qu     203662 E=     -416.3291985747 steps=  380 RMS= 0.81333E-03 Markov E=    -423.2299211     t=   825572.9
Qu     203663 E=     -423.2020688903 steps=  309 RMS= 0.99592E-03 Markov E=    -423.2299211     t=   825573.7
Qu     203664 E=     -401.0672930820 steps=  484 RMS= 0.81195E-03 Markov E=    -423.2020689     t=   825575.3
Qu     203665 E=     -414.0552496988 steps=  521 RMS= 0.92206E-03 Markov E=    -423.2020689     t=   825577.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203666  did not converge
Qu     203666 E=     3001.5352251473 steps=  107 RMS=  20093.     Markov E=    -423.2020689     t=   825578.2
SER   1 in SEG  1 has undergone CA inversion. IICD=     7
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     203667 E=     -416.7349922712 steps=  386 RMS= 0.97104E-03 Markov E=    -423.2020689     t=   825579.4
Qu     203668 E=     -423.2299074920 steps=  276 RMS= 0.90060E-03 Markov E=    -423.2020689     t=   825580.1
Qu     203669 E=     -419.8988608516 steps=  508 RMS= 0.90230E-03 Markov E=    -423.2299075     t=   825581.9
Qu     203670 E=     -423.2299250680 steps=  317 RMS= 0.92909E-03 Markov E=    -423.2299075     t=   825582.7
Qu     203671 E=     -423.2298970648 steps=  271 RMS= 0.99354E-03 Markov E=    -423.2299251     t=   825583.4
Qu     203672 E=     -408.1766025488 steps=  389 RMS= 0.92538E-03 Markov E=    -423.2298971     t=   825584.6
Qu     203673 E=     -423.2020473394 steps=  281 RMS= 0.96434E-03 Markov E=    -423.2298971     t=   825585.3
Qu     203674 E=     -423.2020564310 steps=  286 RMS= 0.80940E-03 Markov E=    -423.2020473     t=   825586.1
Qu     203675 E=     -423.2020509758 steps=  257 RMS= 0.96593E-03 Markov E=    -423.2020564     t=   825586.7
Qu     203676 E=     -411.2004408690 steps=  329 RMS= 0.86740E-03 Markov E=    -423.2020510     t=   825587.6
Qu     203677 E=     -423.2299025832 steps=  293 RMS= 0.88466E-03 Markov E=    -423.2020510     t=   825588.4
Qu     203678 E=     -416.8904935152 steps=  289 RMS= 0.90602E-03 Markov E=    -423.2299026     t=   825589.2
Qu     203679 E=     -390.8987151688 steps=  552 RMS= 0.96064E-03 Markov E=    -423.2299026     t=   825591.1
Qu     203680 E=     -409.2444969615 steps=  523 RMS= 0.97848E-03 Markov E=    -423.2299026     t=   825592.8
Qu     203681 E=     -408.4225890112 steps=  389 RMS= 0.90557E-03 Markov E=    -423.2299026     t=   825593.8
Qu     203682 E=     -421.9398860465 steps=  318 RMS= 0.96426E-03 Markov E=    -423.2299026     t=   825594.6
Qu     203683 E=     -408.4098374562 steps=  563 RMS= 0.83530E-03 Markov E=    -423.2299026     t=   825596.4
Qu     203684 E=     -411.5859354366 steps=  335 RMS= 0.80657E-03 Markov E=    -423.2299026     t=   825597.3
Qu     203685 E=     -415.3395164432 steps=  343 RMS= 0.92968E-03 Markov E=    -423.2299026     t=   825598.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203686  did not converge
Qu     203686 E=   403330.8765248767 steps= 6161 RMS= 0.11705E-01 Markov E=    -423.2299026     t=   825624.8
Qu     203687 E=     -423.2299258185 steps=  300 RMS= 0.70210E-03 Markov E=    -423.2299026     t=   825625.6
Qu     203688 E=     -412.6436033278 steps=  448 RMS= 0.90627E-03 Markov E=    -423.2299258     t=   825626.8
Qu     203689 E=     -414.9040803444 steps=  281 RMS= 0.74791E-03 Markov E=    -423.2299258     t=   825627.5
Qu     203690 E=     -418.3989707525 steps=  292 RMS= 0.89008E-03 Markov E=    -423.2299258     t=   825628.3
Qu     203691 E=     -423.2299079429 steps=  249 RMS= 0.93216E-03 Markov E=    -423.2299258     t=   825628.9
Qu     203692 E=     -418.8929914314 steps=  343 RMS= 0.82676E-03 Markov E=    -423.2299079     t=   825629.7
Qu     203693 E=     -414.7976999075 steps=  510 RMS= 0.78995E-03 Markov E=    -423.2299079     t=   825631.3
Qu     203694 E=     -416.7350201995 steps=  408 RMS= 0.91498E-03 Markov E=    -423.2299079     t=   825632.5
Qu     203695 E=     -415.1647460327 steps=  278 RMS= 0.83867E-03 Markov E=    -423.2299079     t=   825633.2
Qu     203696 E=     -416.7349975004 steps=  389 RMS= 0.98692E-03 Markov E=    -423.2299079     t=   825634.3
Qu     203697 E=     -423.2299125157 steps=  308 RMS= 0.97488E-03 Markov E=    -423.2299079     t=   825635.0
Qu     203698 E=     -422.0580551940 steps=  239 RMS= 0.90200E-03 Markov E=    -423.2299125     t=   825635.6
Qu     203699 E=     -409.9335148553 steps=  557 RMS= 0.93559E-03 Markov E=    -423.2299125     t=   825637.3
Qu     203700 E=     -423.2299055004 steps=  250 RMS= 0.99947E-03 Markov E=    -423.2299125     t=   825637.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     203701 E=     -423.2299245396 steps=  288 RMS= 0.82144E-03 Markov E=    -423.2299055     t=   825638.7
Qu     203702 E=     -411.3159860307 steps=  464 RMS= 0.74761E-03 Markov E=    -423.2299245     t=   825640.0
Qu     203703 E=     -405.8982405506 steps=  463 RMS= 0.86144E-03 Markov E=    -423.2299245     t=   825641.4
Qu     203704 E=     -418.8623791411 steps=  310 RMS= 0.91462E-03 Markov E=    -423.2299245     t=   825642.2
Qu     203705 E=     -401.0238222170 steps=  584 RMS= 0.97583E-03 Markov E=    -423.2299245     t=   825643.9
Qu     203706 E=     -413.5917475089 steps=  391 RMS= 0.85099E-03 Markov E=    -423.2299245     t=   825645.0
Qu     203707 E=     -418.8929958274 steps=  386 RMS= 0.99194E-03 Markov E=    -423.2299245     t=   825646.0
Qu     203708 E=     -408.5893960815 steps=  493 RMS= 0.94539E-03 Markov E=    -423.2299245     t=   825647.5
Qu     203709 E=     -421.5435803538 steps=  291 RMS= 0.85986E-03 Markov E=    -423.2299245     t=   825648.2
Qu     203710 E=     -415.0179274207 steps=  499 RMS= 0.97324E-03 Markov E=    -423.2299245     t=   825649.7
Qu     203711 E=     -401.1256936590 steps=  517 RMS= 0.96274E-03 Markov E=    -423.2299245     t=   825651.3
Qu     203712 E=     -414.2250478668 steps=  522 RMS= 0.80522E-03 Markov E=    -423.2299245     t=   825652.9
Qu     203713 E=     -423.2299087877 steps=  268 RMS= 0.98224E-03 Markov E=    -423.2299245     t=   825653.6
Qu     203714 E=     -415.1595645470 steps=  532 RMS= 0.82648E-03 Markov E=    -423.2299088     t=   825655.3
Qu     203715 E=     -414.9040832585 steps=  610 RMS= 0.84463E-03 Markov E=    -423.2299088     t=   825657.3
Qu     203716 E=     -413.6262295054 steps=  399 RMS= 0.89503E-03 Markov E=    -423.2299088     t=   825658.4
Qu     203717 E=     -414.9040720356 steps=  275 RMS= 0.87999E-03 Markov E=    -423.2299088     t=   825659.1
Qu     203718 E=     -410.8332562587 steps=  447 RMS= 0.86498E-03 Markov E=    -423.2299088     t=   825660.3
Qu     203719 E=     -423.2299263766 steps=  317 RMS= 0.78534E-03 Markov E=    -423.2299088     t=   825661.2
Qu     203720 E=     -423.2299199969 steps=  305 RMS= 0.95876E-03 Markov E=    -423.2299264     t=   825661.9
Qu     203721 E=     -401.5278006630 steps=  504 RMS= 0.86117E-03 Markov E=    -423.2299200     t=   825663.4
Qu     203722 E=     -392.4364546516 steps=  427 RMS= 0.90747E-03 Markov E=    -423.2299200     t=   825664.6
Qu     203723 E=     -404.5601137807 steps=  450 RMS= 0.88188E-03 Markov E=    -423.2299200     t=   825665.9
Qu     203724 E=     -412.7571393054 steps=  312 RMS= 0.89746E-03 Markov E=    -423.2299200     t=   825666.7
Qu     203725 E=     -397.6472347991 steps=  475 RMS= 0.94602E-03 Markov E=    -423.2299200     t=   825668.0
Qu     203726 E=     -414.2215852313 steps=  340 RMS= 0.97356E-03 Markov E=    -423.2299200     t=   825668.9
Qu     203727 E=     -407.1376645184 steps=  504 RMS= 0.80060E-03 Markov E=    -423.2299200     t=   825670.4
Qu     203728 E=     -410.3492115227 steps=  530 RMS= 0.74424E-03 Markov E=    -423.2299200     t=   825672.1
Qu     203729 E=     -423.2020760219 steps=  314 RMS= 0.92265E-03 Markov E=    -423.2299200     t=   825672.9
Qu     203730 E=     -413.3245947832 steps=  355 RMS= 0.92109E-03 Markov E=    -423.2020760     t=   825673.8
Qu     203731 E=     -413.4391718705 steps=  362 RMS= 0.89545E-03 Markov E=    -423.2020760     t=   825674.7
Qu     203732 E=     -420.1879680466 steps=  296 RMS= 0.94894E-03 Markov E=    -423.2020760     t=   825675.5
Qu     203733 E=     -415.1595597313 steps=  444 RMS= 0.92453E-03 Markov E=    -423.2020760     t=   825676.8
Qu     203734 E=     -423.2020619107 steps=  266 RMS= 0.96519E-03 Markov E=    -423.2020760     t=   825677.4
Qu     203735 E=     -404.7994069228 steps=  452 RMS= 0.83877E-03 Markov E=    -423.2020619     t=   825678.7
Qu     203736 E=     -411.0578383982 steps=  559 RMS= 0.83680E-03 Markov E=    -423.2020619     t=   825680.5
Qu     203737 E=     -405.3171863306 steps=  512 RMS= 0.96472E-03 Markov E=    -423.2020619     t=   825682.0
Qu     203738 E=     -419.8988690267 steps=  435 RMS= 0.78258E-03 Markov E=    -423.2020619     t=   825683.3
Qu     203739 E=     -419.8988449489 steps=  330 RMS= 0.89382E-03 Markov E=    -419.8988690     t=   825684.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203740  did not converge
Qu     203740 E=  1019773.6782409150 steps= 9721 RMS= 0.17420E-01 Markov E=    -419.8988449     t=   825728.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203741  did not converge
Qu     203741 E=   147663.0737471133 steps= 3423 RMS= 0.31741E-02 Markov E=    -419.8988449     t=   825742.9
Qu     203742 E=     -419.8988671666 steps=  343 RMS= 0.65391E-03 Markov E=    -419.8988449     t=   825743.8
Qu     203743 E=     -418.9244245109 steps=  298 RMS= 0.76901E-03 Markov E=    -419.8988672     t=   825744.6
Qu     203744 E=     -400.3828668757 steps=  555 RMS= 0.94653E-03 Markov E=    -419.8988672     t=   825746.3
Qu     203745 E=     -419.8988655215 steps=  338 RMS= 0.89889E-03 Markov E=    -419.8988672     t=   825747.1
Qu     203746 E=     -419.8988688942 steps=  342 RMS= 0.76941E-03 Markov E=    -419.8988655     t=   825748.0
Qu     203747 E=     -417.7400580467 steps=  520 RMS= 0.99687E-03 Markov E=    -419.8988689     t=   825749.6
Qu     203748 E=     -421.5769981240 steps=  430 RMS= 0.80639E-03 Markov E=    -419.8988689     t=   825750.9
Qu     203749 E=     -418.8623942858 steps=  447 RMS= 0.90698E-03 Markov E=    -421.5769981     t=   825752.2
Qu     203750 E=     -402.8152319193 steps=  492 RMS= 0.99974E-03 Markov E=    -421.5769981     t=   825753.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     203751 E=     -420.0730657958 steps=  310 RMS= 0.94190E-03 Markov E=    -421.5769981     t=   825754.4
Qu     203752 E=     -401.5125631786 steps=  449 RMS= 0.87179E-03 Markov E=    -420.0730658     t=   825755.7
Qu     203753 E=     -419.0327719256 steps=  288 RMS= 0.73679E-03 Markov E=    -420.0730658     t=   825756.4
Qu     203754 E=   147609.5508737746 steps= 4106 RMS= 0.95842E-03 Markov E=    -419.0327719     t=   825774.0
Qu     203755 E=     -419.0327729602 steps=  269 RMS= 0.78075E-03 Markov E=    -419.0327719     t=   825774.6
Qu     203756 E=     -419.8988705973 steps=  407 RMS= 0.83238E-03 Markov E=    -419.0327730     t=   825775.8
Qu     203757 E=     -419.7265715403 steps=  263 RMS= 0.90370E-03 Markov E=    -419.8988706     t=   825776.4
Qu     203758 E=     -419.7265595572 steps=  279 RMS= 0.89222E-03 Markov E=    -419.7265715     t=   825777.1
Qu     203759 E=     -419.7265782393 steps=  299 RMS= 0.80118E-03 Markov E=    -419.7265596     t=   825777.9
Qu     203760 E=     -406.0232357381 steps=  634 RMS= 0.95528E-03 Markov E=    -419.7265782     t=   825779.9
Qu     203761 E=     -400.2299179119 steps=  518 RMS= 0.81778E-03 Markov E=    -419.7265782     t=   825781.5
Qu     203762 E=     -419.7265750724 steps=  325 RMS= 0.93998E-03 Markov E=    -419.7265782     t=   825782.3
Qu     203763 E=     -419.7265726206 steps=  247 RMS= 0.87602E-03 Markov E=    -419.7265751     t=   825782.9
Qu     203764 E=     -419.7265747908 steps=  340 RMS= 0.67456E-03 Markov E=    -419.7265726     t=   825783.8
Qu     203765 E=     -419.7265700982 steps=  290 RMS= 0.94914E-03 Markov E=    -419.7265748     t=   825784.5
Qu     203766 E=     -410.0134858423 steps=  402 RMS= 0.96769E-03 Markov E=    -419.7265701     t=   825785.6
Qu     203767 E=     -418.3782506003 steps=  271 RMS= 0.75077E-03 Markov E=    -419.7265701     t=   825786.3
Qu     203768 E=     -415.6834593226 steps=  566 RMS= 0.75389E-03 Markov E=    -419.7265701     t=   825788.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203769  did not converge
Qu     203769 E=   557669.2541241210 steps= 5136 RMS= 0.71984E-01 Markov E=    -419.7265701     t=   825810.6
Qu     203770 E=     -390.6956949216 steps=  938 RMS= 0.99057E-03 Markov E=    -419.7265701     t=   825814.0
Qu     203771 E=     -398.6859334840 steps=  455 RMS= 0.94993E-03 Markov E=    -419.7265701     t=   825815.3
Qu     203772 E=     -419.7265714680 steps=  407 RMS= 0.96743E-03 Markov E=    -419.7265701     t=   825816.4
Qu     203773 E=     -412.0518695138 steps=  422 RMS= 0.98413E-03 Markov E=    -419.7265715     t=   825817.6
Qu     203774 E=     -409.7464281269 steps=  372 RMS= 0.94628E-03 Markov E=    -419.7265715     t=   825818.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203775  did not converge
Qu     203775 E=   402385.7934732483 steps= 5273 RMS= 0.37752E-02 Markov E=    -419.7265715     t=   825842.3
Qu     203776 E=     -419.7265822531 steps=  514 RMS= 0.96230E-03 Markov E=    -419.7265715     t=   825843.9
Qu     203777 E=     -421.1760792142 steps=  320 RMS= 0.90102E-03 Markov E=    -419.7265823     t=   825844.7
Qu     203778 E=     -421.1760740717 steps=  315 RMS= 0.91385E-03 Markov E=    -421.1760792     t=   825845.5
Qu     203779 E=     -421.1760692246 steps=  497 RMS= 0.87893E-03 Markov E=    -421.1760741     t=   825847.0
Qu     203780 E=     -408.1168259727 steps=  372 RMS= 0.97096E-03 Markov E=    -421.1760692     t=   825848.0
Qu     203781 E=     -413.8457303336 steps=  475 RMS= 0.94598E-03 Markov E=    -421.1760692     t=   825849.4
Qu     203782 E=     -415.6916096557 steps=  294 RMS= 0.86212E-03 Markov E=    -421.1760692     t=   825850.1
Qu     203783 E=     -421.1199494571 steps=  290 RMS= 0.72221E-03 Markov E=    -421.1760692     t=   825850.9
Qu     203784 E=     -421.1760564398 steps=  263 RMS= 0.89868E-03 Markov E=    -421.1199495     t=   825851.5
Qu     203785 E=     -394.2908513198 steps=  798 RMS= 0.98048E-03 Markov E=    -421.1760564     t=   825854.3
Qu     203786 E=     -400.2299010367 steps=  666 RMS= 0.61785E-03 Markov E=    -421.1760564     t=   825856.5
Qu     203787 E=     -403.7026517477 steps=  670 RMS= 0.81056E-03 Markov E=    -421.1760564     t=   825858.7
Qu     203788 E=     -421.1760590353 steps=  273 RMS= 0.97916E-03 Markov E=    -421.1760564     t=   825859.4
Qu     203789 E=     -407.8753472621 steps=  517 RMS= 0.96393E-03 Markov E=    -421.1760590     t=   825861.0
Qu     203790 E=     -420.0232512531 steps=  388 RMS= 0.89816E-03 Markov E=    -421.1760590     t=   825862.1
Qu     203791 E=     -418.7350625997 steps=  323 RMS= 0.98178E-03 Markov E=    -421.1760590     t=   825862.9
Qu     203792 E=     -418.7350816386 steps=  285 RMS= 0.71931E-03 Markov E=    -421.1760590     t=   825863.6
Qu     203793 E=     -408.9773599774 steps=  440 RMS= 0.97401E-03 Markov E=    -421.1760590     t=   825864.8
Qu     203794 E=     -408.1170115569 steps=  591 RMS= 0.69204E-03 Markov E=    -421.1760590     t=   825866.7
Qu     203795 E=     -407.1650460594 steps=  466 RMS= 0.97985E-03 Markov E=    -421.1760590     t=   825868.1
Qu     203796 E=     -418.7350529678 steps=  343 RMS= 0.80630E-03 Markov E=    -421.1760590     t=   825869.0
Qu     203797 E=     -415.6916073419 steps=  303 RMS= 0.82752E-03 Markov E=    -421.1760590     t=   825869.8
Qu     203798 E=     -415.6357041598 steps=  639 RMS= 0.91055E-03 Markov E=    -421.1760590     t=   825871.9
Qu     203799 E=     -421.1199597603 steps=  303 RMS= 0.81349E-03 Markov E=    -421.1760590     t=   825872.7
Qu     203800 E=     -411.3664977072 steps=  428 RMS= 0.77745E-03 Markov E=    -421.1199598     t=   825873.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     203801 E=     -416.2853193814 steps=  547 RMS= 0.88723E-03 Markov E=    -421.1199598     t=   825875.6
Qu     203802 E=     -403.9788580192 steps=  532 RMS= 0.81296E-03 Markov E=    -421.1199598     t=   825877.3
Qu     203803 E=     -400.0910459031 steps=  660 RMS= 0.62095E-03 Markov E=    -421.1199598     t=   825879.5
Qu     203804 E=     -411.2504576064 steps=  401 RMS= 0.89126E-03 Markov E=    -421.1199598     t=   825880.6
Qu     203805 E=     -400.1535815259 steps=  812 RMS= 0.70734E-03 Markov E=    -421.1199598     t=   825883.4
Qu     203806 E=     -406.1705632106 steps=  538 RMS= 0.85800E-03 Markov E=    -421.1199598     t=   825885.1
Qu     203807 E=     -421.1199702283 steps=  482 RMS= 0.86173E-03 Markov E=    -421.1199598     t=   825886.5
Qu     203808 E=     -408.8342044102 steps=  783 RMS= 0.81315E-03 Markov E=    -421.1199702     t=   825889.3
Qu     203809 E=     -415.6915973548 steps=  386 RMS= 0.88183E-03 Markov E=    -421.1199702     t=   825890.4
Qu     203810 E=     -399.9426832927 steps=  440 RMS= 0.98494E-03 Markov E=    -421.1199702     t=   825891.6
Qu     203811 E=     -419.9074467409 steps=  479 RMS= 0.69867E-03 Markov E=    -421.1199702     t=   825893.0
Qu     203812 E=     -409.8965868282 steps=  491 RMS= 0.98916E-03 Markov E=    -421.1199702     t=   825894.5
Qu     203813 E=     -397.8895188245 steps=  669 RMS= 0.84206E-03 Markov E=    -421.1199702     t=   825896.7
Qu     203814 E=     -402.2194625523 steps=  573 RMS= 0.82460E-03 Markov E=    -421.1199702     t=   825898.5
Qu     203815 E=     -419.4765229184 steps=  468 RMS= 0.74764E-03 Markov E=    -421.1199702     t=   825899.9
Qu     203816 E=     -409.3595572277 steps=  351 RMS= 0.92629E-03 Markov E=    -419.4765229     t=   825900.8
Qu     203817 E=     -410.4912903358 steps=  408 RMS= 0.76565E-03 Markov E=    -419.4765229     t=   825901.9
Qu     203818 E=     -399.4324853874 steps=  412 RMS= 0.82025E-03 Markov E=    -419.4765229     t=   825903.1
Qu     203819 E=     -419.0395052697 steps=  295 RMS= 0.81845E-03 Markov E=    -419.4765229     t=   825903.8
Qu     203820 E=     -422.9741260067 steps=  372 RMS= 0.97693E-03 Markov E=    -419.0395053     t=   825904.8
Qu     203821 E=     -398.2314787022 steps=  642 RMS= 0.81841E-03 Markov E=    -422.9741260     t=   825906.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203822  did not converge
Qu     203822 E=   557869.1234512163 steps= 5479 RMS= 0.72797E-02 Markov E=    -422.9741260     t=   825930.9
Qu     203823 E=     -413.2175306464 steps=  344 RMS= 0.88098E-03 Markov E=    -422.9741260     t=   825931.8
Qu     203824 E=     -422.9741040319 steps=  275 RMS= 0.99208E-03 Markov E=    -422.9741260     t=   825932.5
Qu     203825 E=     -405.1258168136 steps=  423 RMS= 0.79701E-03 Markov E=    -422.9741040     t=   825933.6
Qu     203826 E=     -414.2163617501 steps=  479 RMS= 0.64303E-03 Markov E=    -422.9741040     t=   825935.1
Qu     203827 E=     -406.9331734720 steps=  633 RMS= 0.86139E-03 Markov E=    -422.9741040     t=   825937.2
Qu     203828 E=     -416.5690682237 steps=  361 RMS= 0.67165E-03 Markov E=    -422.9741040     t=   825938.2
Qu     203829 E=     -407.6757329136 steps=  659 RMS= 0.65304E-03 Markov E=    -422.9741040     t=   825940.4
Qu     203830 E=     -415.8162315085 steps=  714 RMS= 0.93227E-03 Markov E=    -422.9741040     t=   825942.9
Qu     203831 E=     -417.6330288460 steps=  519 RMS= 0.97909E-03 Markov E=    -422.9741040     t=   825944.4
Qu     203832 E=     -400.3603838077 steps=  447 RMS= 0.84734E-03 Markov E=    -422.9741040     t=   825945.7
Qu     203833 E=     -409.5289104302 steps=  409 RMS= 0.80768E-03 Markov E=    -422.9741040     t=   825946.8
Qu     203834 E=     -397.5401173286 steps=  618 RMS= 0.62221E-03 Markov E=    -422.9741040     t=   825948.9
Qu     203835 E=     -412.3686509268 steps=  936 RMS= 0.70109E-03 Markov E=    -422.9741040     t=   825952.2
Qu     203836 E=     -398.9505868429 steps=  440 RMS= 0.98652E-03 Markov E=    -422.9741040     t=   825953.5
Qu     203837 E=     -417.6076269254 steps=  569 RMS= 0.98446E-03 Markov E=    -422.9741040     t=   825955.3
Qu     203838 E=     -408.7358714452 steps=  443 RMS= 0.93083E-03 Markov E=    -422.9741040     t=   825956.6
Qu     203839 E=     -422.9741286486 steps=  291 RMS= 0.98131E-03 Markov E=    -422.9741040     t=   825957.3
Qu     203840 E=     -412.8271286579 steps=  398 RMS= 0.84204E-03 Markov E=    -422.9741286     t=   825958.4
Qu     203841 E=     -419.6538981906 steps=  287 RMS= 0.76288E-03 Markov E=    -422.9741286     t=   825959.1
Qu     203842 E=     -416.3077107192 steps=  296 RMS= 0.87131E-03 Markov E=    -419.6538982     t=   825959.8
Qu     203843 E=     -405.0235337578 steps=  676 RMS= 0.88137E-03 Markov E=    -419.6538982     t=   825962.0
Qu     203844 E=     -370.9498245418 steps=  688 RMS= 0.99946E-03 Markov E=    -419.6538982     t=   825964.4
Qu     203845 E=     -419.8514154274 steps=  431 RMS= 0.99437E-03 Markov E=    -419.6538982     t=   825965.6
Qu     203846 E=     -419.8514090249 steps=  262 RMS= 0.95957E-03 Markov E=    -419.8514154     t=   825966.2
Qu     203847 E=     -401.0686556683 steps=  621 RMS= 0.85928E-03 Markov E=    -419.8514090     t=   825968.2
Qu     203848 E=     -419.0345393620 steps=  292 RMS= 0.69251E-03 Markov E=    -419.8514090     t=   825968.9
Qu     203849 E=     -417.7493458498 steps=  333 RMS= 0.99667E-03 Markov E=    -419.8514090     t=   825969.8
Qu     203850 E=     -417.4416346680 steps=  416 RMS= 0.98847E-03 Markov E=    -419.8514090     t=   825971.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     203851 E=     -420.5094024245 steps=  446 RMS= 0.77432E-03 Markov E=    -419.8514090     t=   825972.2
Qu     203852 E=     -420.5093942990 steps=  300 RMS= 0.97608E-03 Markov E=    -420.5094024     t=   825973.0
Qu     203853 E=     -418.3201408691 steps=  389 RMS= 0.99711E-03 Markov E=    -420.5093943     t=   825974.1
Qu     203854 E=     -418.7350720782 steps=  308 RMS= 0.82210E-03 Markov E=    -420.5093943     t=   825974.9
Qu     203855 E=     -399.5218258033 steps=  643 RMS= 0.69882E-03 Markov E=    -420.5093943     t=   825977.0
Qu     203856 E=     -421.7691730237 steps=  299 RMS= 0.87599E-03 Markov E=    -420.5093943     t=   825977.7
Qu     203857 E=     -420.5093882401 steps=  378 RMS= 0.95180E-03 Markov E=    -421.7691730     t=   825978.7
Qu     203858 E=     -419.4368168623 steps=  283 RMS= 0.88637E-03 Markov E=    -421.7691730     t=   825979.4
Qu     203859 E=     -419.0345308697 steps=  256 RMS= 0.79924E-03 Markov E=    -421.7691730     t=   825980.1
Qu     203860 E=     -421.7691643179 steps=  255 RMS= 0.82587E-03 Markov E=    -421.7691730     t=   825980.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203861  did not converge
Qu     203861 E=   403311.7451943126 steps= 6178 RMS= 0.37999E-02 Markov E=    -421.7691643     t=   826008.7
Qu     203862 E=     -416.6071677910 steps=  323 RMS= 0.77484E-03 Markov E=    -421.7691643     t=   826009.5
Qu     203863 E=     -421.7691574640 steps=  261 RMS= 0.98676E-03 Markov E=    -421.7691643     t=   826010.1
Qu     203864 E=     -421.7691501934 steps=  289 RMS= 0.84468E-03 Markov E=    -421.7691575     t=   826010.9
Qu     203865 E=     -419.8514070608 steps=  337 RMS= 0.92292E-03 Markov E=    -421.7691502     t=   826011.7
Qu     203866 E=     -404.4055058204 steps=  669 RMS= 0.80069E-03 Markov E=    -421.7691502     t=   826014.0
Qu     203867 E=     -417.5534442322 steps=  415 RMS= 0.97828E-03 Markov E=    -421.7691502     t=   826015.2
Qu     203868 E=     -420.5094021743 steps=  330 RMS= 0.95074E-03 Markov E=    -421.7691502     t=   826016.0
Qu     203869 E=     -419.9706412840 steps=  432 RMS= 0.79423E-03 Markov E=    -421.7691502     t=   826017.3
Qu     203870 E=     -415.4074680674 steps=  488 RMS= 0.97917E-03 Markov E=    -419.9706413     t=   826018.7
Qu     203871 E=     -419.4364893243 steps=  297 RMS= 0.86837E-03 Markov E=    -419.9706413     t=   826019.5
Qu     203872 E=     -419.4364783491 steps=  333 RMS= 0.86496E-03 Markov E=    -419.4364893     t=   826020.3
Qu     203873 E=     -419.9706433379 steps=  344 RMS= 0.97727E-03 Markov E=    -419.4364783     t=   826021.2
Qu     203874 E=     -419.9706351285 steps=  283 RMS= 0.88918E-03 Markov E=    -419.9706433     t=   826021.9
Qu     203875 E=     -408.9316015805 steps=  468 RMS= 0.98238E-03 Markov E=    -419.9706351     t=   826023.3
Qu     203876 E=     -420.3223570121 steps=  313 RMS= 0.77704E-03 Markov E=    -419.9706351     t=   826024.1
Qu     203877 E=     -414.4537337621 steps=  458 RMS= 0.97572E-03 Markov E=    -420.3223570     t=   826025.4
Qu     203878 E=     -404.9645913850 steps=  655 RMS= 0.80587E-03 Markov E=    -414.4537338     t=   826027.6
Qu     203879 E=     -418.3065358153 steps=  358 RMS= 0.99728E-03 Markov E=    -414.4537338     t=   826028.5
Qu     203880 E=     3284.7878624371 steps=  495 RMS= 0.93924E-03 Markov E=    -418.3065358     t=   826030.0
Qu     203881 E=     -414.3070047446 steps=  399 RMS= 0.97589E-03 Markov E=    -418.3065358     t=   826031.1
Qu     203882 E=     -410.1505192484 steps=  428 RMS= 0.99992E-03 Markov E=    -418.3065358     t=   826032.3
Qu     203883 E=     -412.3905837040 steps=  718 RMS= 0.92555E-03 Markov E=    -418.3065358     t=   826034.8
Qu     203884 E=     -418.3624431210 steps=  344 RMS= 0.98847E-03 Markov E=    -418.3065358     t=   826035.6
Qu     203885 E=     -415.7033279889 steps=  494 RMS= 0.88263E-03 Markov E=    -418.3624431     t=   826037.1
Qu     203886 E=     -417.7509640378 steps=  418 RMS= 0.94120E-03 Markov E=    -418.3624431     t=   826038.3
Qu     203887 E=     -418.2637880422 steps=  427 RMS= 0.95400E-03 Markov E=    -417.7509640     t=   826039.5
Qu     203888 E=     -415.3524655323 steps=  479 RMS= 0.91717E-03 Markov E=    -418.2637880     t=   826040.9
Qu     203889 E=     -419.4012224527 steps=  448 RMS= 0.89065E-03 Markov E=    -418.2637880     t=   826042.2
Qu     203890 E=     -416.7835717557 steps=  475 RMS= 0.95393E-03 Markov E=    -419.4012225     t=   826043.6
Qu     203891 E=     -416.7155361568 steps=  332 RMS= 0.93121E-03 Markov E=    -419.4012225     t=   826044.4
Qu     203892 E=     -419.4290753367 steps=  462 RMS= 0.95842E-03 Markov E=    -419.4012225     t=   826045.8
Qu     203893 E=     -419.4290546211 steps=  347 RMS= 0.84993E-03 Markov E=    -419.4290753     t=   826046.7
Qu     203894 E=     -420.5037165076 steps=  432 RMS= 0.94101E-03 Markov E=    -419.4290546     t=   826047.9
Qu     203895 E=     -395.6627357979 steps=  470 RMS= 0.94436E-03 Markov E=    -420.5037165     t=   826049.3
Qu     203896 E=     -406.7048933141 steps=  480 RMS= 0.91510E-03 Markov E=    -420.5037165     t=   826050.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203897  did not converge
Qu     203897 E=   159549.8723560090 steps= 5599 RMS= 0.52624E-02 Markov E=    -420.5037165     t=   826075.7
Qu     203898 E=     -420.5037221495 steps=  326 RMS= 0.89534E-03 Markov E=    -420.5037165     t=   826076.5
Qu     203899 E=     -420.5037247981 steps=  339 RMS= 0.99600E-03 Markov E=    -420.5037221     t=   826077.4
Qu     203900 E=     -417.2616691274 steps=  490 RMS= 0.99540E-03 Markov E=    -420.5037248     t=   826078.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     203901 E=     -400.0602624067 steps=  619 RMS= 0.89860E-03 Markov E=    -417.2616691     t=   826081.0
Qu     203902 E=     -396.3528560225 steps=  487 RMS= 0.93091E-03 Markov E=    -417.2616691     t=   826082.4
Qu     203903 E=     -417.2616737633 steps=  345 RMS= 0.97062E-03 Markov E=    -417.2616691     t=   826083.3
Qu     203904 E=     -417.2616767765 steps=  493 RMS= 0.82374E-03 Markov E=    -417.2616738     t=   826084.8
Qu     203905 E=     -417.2616771225 steps=  488 RMS= 0.67440E-03 Markov E=    -417.2616768     t=   826086.2
Qu     203906 E=     -417.2616515847 steps=  364 RMS= 0.95258E-03 Markov E=    -417.2616771     t=   826087.2
Qu     203907 E=     -407.9095338994 steps=  693 RMS= 0.80725E-03 Markov E=    -417.2616516     t=   826089.5
Qu     203908 E=     -417.2616484870 steps=  374 RMS= 0.97889E-03 Markov E=    -417.2616516     t=   826090.5
Qu     203909 E=     -417.2616710784 steps=  439 RMS= 0.92077E-03 Markov E=    -417.2616485     t=   826091.8
Qu     203910 E=     -417.2616792446 steps=  587 RMS= 0.71668E-03 Markov E=    -417.2616711     t=   826093.7
Qu     203911 E=     -417.2616679087 steps=  442 RMS= 0.75117E-03 Markov E=    -417.2616792     t=   826095.0
Qu     203912 E=     -417.2616695176 steps=  435 RMS= 0.98922E-03 Markov E=    -417.2616679     t=   826096.2
Qu     203913 E=     -400.1403381868 steps=  701 RMS= 0.94099E-03 Markov E=    -417.2616695     t=   826098.7
Qu     203914 E=     -417.2616598089 steps=  337 RMS= 0.81083E-03 Markov E=    -417.2616695     t=   826099.6
Qu     203915 E=     -360.0497065589 steps=  932 RMS= 0.82947E-03 Markov E=    -417.2616598     t=   826102.8
Qu     203916 E=     -420.8805037993 steps=  346 RMS= 0.89827E-03 Markov E=    -417.2616598     t=   826103.7
Qu     203917 E=     -420.8805164392 steps=  363 RMS= 0.83196E-03 Markov E=    -420.8805038     t=   826104.7
Qu     203918 E=     -410.9950365157 steps=  707 RMS= 0.62218E-03 Markov E=    -420.8805164     t=   826107.1
Qu     203919 E=     -417.2616781697 steps=  475 RMS= 0.98994E-03 Markov E=    -420.8805164     t=   826108.6
Qu     203920 E=     -420.8805213145 steps=  310 RMS= 0.94002E-03 Markov E=    -420.8805164     t=   826109.3
Qu     203921 E=     -410.2638247554 steps=  448 RMS= 0.98702E-03 Markov E=    -420.8805213     t=   826110.6
Qu     203922 E=     -387.2319186519 steps=  524 RMS= 0.66697E-03 Markov E=    -420.8805213     t=   826112.2
Qu     203923 E=     -413.8331630389 steps=  668 RMS= 0.80246E-03 Markov E=    -420.8805213     t=   826114.5
Qu     203924 E=     -413.4736218170 steps=  585 RMS= 0.85454E-03 Markov E=    -420.8805213     t=   826116.4
Qu     203925 E=     -420.8805307585 steps=  356 RMS= 0.93766E-03 Markov E=    -420.8805213     t=   826117.3
Qu     203926 E=     -417.2616710842 steps=  431 RMS= 0.86518E-03 Markov E=    -420.8805308     t=   826118.5
Qu     203927 E=     -420.8805308567 steps=  363 RMS= 0.96780E-03 Markov E=    -420.8805308     t=   826119.5
Qu     203928 E=     -417.2616380773 steps=  365 RMS= 0.89387E-03 Markov E=    -420.8805309     t=   826120.5
Qu     203929 E=     -420.8805261318 steps=  353 RMS= 0.93729E-03 Markov E=    -420.8805309     t=   826121.4
Qu     203930 E=     -420.8805271441 steps=  332 RMS= 0.61911E-03 Markov E=    -420.8805261     t=   826122.3
Qu     203931 E=     -417.2616674050 steps=  439 RMS= 0.92057E-03 Markov E=    -420.8805271     t=   826123.5
Qu     203932 E=     -417.2616743154 steps=  472 RMS= 0.83551E-03 Markov E=    -420.8805271     t=   826124.9
Qu     203933 E=     -417.2616252671 steps=  336 RMS= 0.93160E-03 Markov E=    -417.2616743     t=   826125.8
Qu     203934 E=     -418.4937164018 steps=  403 RMS= 0.89897E-03 Markov E=    -417.2616253     t=   826126.9
Qu     203935 E=     -410.5922249014 steps=  394 RMS= 0.87807E-03 Markov E=    -418.4937164     t=   826128.0
Qu     203936 E=     -418.1396626680 steps=  792 RMS= 0.68435E-03 Markov E=    -418.4937164     t=   826130.8
Qu     203937 E=     -413.6713972444 steps=  337 RMS= 0.80865E-03 Markov E=    -418.4937164     t=   826131.7
Qu     203938 E=     -410.5922314431 steps=  409 RMS= 0.94254E-03 Markov E=    -418.4937164     t=   826132.8
Qu     203939 E=     -410.5922311119 steps=  377 RMS= 0.81229E-03 Markov E=    -418.4937164     t=   826133.8
Qu     203940 E=     -417.2616700781 steps=  377 RMS= 0.96664E-03 Markov E=    -418.4937164     t=   826134.8
Qu     203941 E=     -417.2616637654 steps=  397 RMS= 0.93635E-03 Markov E=    -417.2616701     t=   826136.0
Qu     203942 E=     -413.6862484571 steps=  571 RMS= 0.92734E-03 Markov E=    -417.2616638     t=   826137.8
Qu     203943 E=     -404.9632083679 steps=  770 RMS= 0.97916E-03 Markov E=    -417.2616638     t=   826140.5
Qu     203944 E=     -407.1682694238 steps=  654 RMS= 0.70942E-03 Markov E=    -417.2616638     t=   826142.6
Qu     203945 E=     -399.8428773926 steps=  467 RMS= 0.92389E-03 Markov E=    -417.2616638     t=   826144.0
Qu     203946 E=     -417.2616686166 steps=  345 RMS= 0.86104E-03 Markov E=    -417.2616638     t=   826144.9
Qu     203947 E=     -407.1682528616 steps=  720 RMS= 0.81054E-03 Markov E=    -417.2616686     t=   826147.3
Qu     203948 E=     -417.2616301214 steps=  451 RMS= 0.97803E-03 Markov E=    -417.2616686     t=   826148.6
Qu     203949 E=     -413.6811780592 steps=  540 RMS= 0.90360E-03 Markov E=    -417.2616301     t=   826150.3
Qu     203950 E=     -417.2616696268 steps=  483 RMS= 0.90330E-03 Markov E=    -417.2616301     t=   826151.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     203951 E=     -417.2616238458 steps=  343 RMS= 0.99753E-03 Markov E=    -417.2616696     t=   826152.6
Qu     203952 E=     -417.2616633706 steps=  519 RMS= 0.97130E-03 Markov E=    -417.2616238     t=   826154.2
Qu     203953 E=     -420.3548890516 steps=  375 RMS= 0.99958E-03 Markov E=    -417.2616634     t=   826155.2
Qu     203954 E=     -403.8414032079 steps=  942 RMS= 0.96397E-03 Markov E=    -420.3548891     t=   826158.6
Qu     203955 E=     -420.8805720944 steps=  514 RMS= 0.98071E-03 Markov E=    -420.3548891     t=   826160.2
Qu     203956 E=     3288.1918244641 steps=  779 RMS= 0.92270E-03 Markov E=    -420.8805721     t=   826162.9
Qu     203957 E=     -407.1037928052 steps=  621 RMS= 0.72770E-03 Markov E=    -420.8805721     t=   826164.9
Qu     203958 E=     -420.8805195537 steps=  332 RMS= 0.86533E-03 Markov E=    -420.8805721     t=   826165.7
Qu     203959 E=     -417.2616690566 steps=  423 RMS= 0.90266E-03 Markov E=    -420.8805196     t=   826166.9
Qu     203960 E=     -420.8805059894 steps=  353 RMS= 0.98881E-03 Markov E=    -420.8805196     t=   826167.8
Qu     203961 E=     -420.8805217293 steps=  349 RMS= 0.94374E-03 Markov E=    -420.8805060     t=   826168.7
Qu     203962 E=     2086.1581063918 steps=  625 RMS= 0.99538E-03 Markov E=    -420.8805217     t=   826170.7
Qu     203963 E=     -420.8805288835 steps=  348 RMS= 0.99645E-03 Markov E=    -420.8805217     t=   826171.7
Qu     203964 E=     -404.5490684556 steps=  699 RMS= 0.81703E-03 Markov E=    -420.8805289     t=   826174.1
Qu     203965 E=     -409.4817844627 steps=  652 RMS= 0.97800E-03 Markov E=    -420.8805289     t=   826176.2
Qu     203966 E=     -417.2616796120 steps=  453 RMS= 0.76940E-03 Markov E=    -420.8805289     t=   826177.6
Qu     203967 E=     -416.5494790792 steps=  438 RMS= 0.93137E-03 Markov E=    -420.8805289     t=   826178.8
Qu     203968 E=     -420.8805178462 steps=  362 RMS= 0.91391E-03 Markov E=    -420.8805289     t=   826179.8
Qu     203969 E=     -410.9829744465 steps=  378 RMS= 0.94344E-03 Markov E=    -420.8805178     t=   826180.8
Qu     203970 E=     -420.8804946233 steps=  313 RMS= 0.95927E-03 Markov E=    -420.8805178     t=   826181.6
Qu     203971 E=     -417.2616663007 steps=  391 RMS= 0.80996E-03 Markov E=    -420.8804946     t=   826182.6
Qu     203972 E=     -402.8141188223 steps=  650 RMS= 0.86530E-03 Markov E=    -420.8804946     t=   826184.8
Qu     203973 E=     -420.3548862869 steps=  376 RMS= 0.99914E-03 Markov E=    -420.8804946     t=   826185.8
Qu     203974 E=     -395.3409720093 steps= 1061 RMS= 0.93097E-03 Markov E=    -420.3548863     t=   826189.7
Qu     203975 E=     -401.9298246367 steps=  736 RMS= 0.75982E-03 Markov E=    -420.3548863     t=   826192.3
Qu     203976 E=     -420.3548955285 steps=  345 RMS= 0.84551E-03 Markov E=    -420.3548863     t=   826193.2
Qu     203977 E=     -417.2616633506 steps=  415 RMS= 0.83708E-03 Markov E=    -420.3548955     t=   826194.3
Qu     203978 E=     -400.2211779714 steps=  638 RMS= 0.86255E-03 Markov E=    -420.3548955     t=   826196.4
Qu     203979 E=     -420.3549165507 steps=  401 RMS= 0.85168E-03 Markov E=    -420.3548955     t=   826197.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  203980  did not converge
Qu     203980 E=   557873.7513520679 steps= 5099 RMS= 0.10722E-01 Markov E=    -420.3549166     t=   826220.2
Qu     203981 E=     -406.4772499020 steps=  780 RMS= 0.79473E-03 Markov E=    -420.3549166     t=   826222.9
Qu     203982 E=     -420.3549177513 steps=  490 RMS= 0.97934E-03 Markov E=    -420.3549166     t=   826224.4
Qu     203983 E=     -412.7883646788 steps=  482 RMS= 0.78660E-03 Markov E=    -420.3549178     t=   826225.9
Qu     203984 E=     -407.8758619151 steps=  690 RMS= 0.95373E-03 Markov E=    -420.3549178     t=   826228.4
Qu     203985 E=     -408.3347900696 steps=  545 RMS= 0.78429E-03 Markov E=    -420.3549178     t=   826230.2
Qu     203986 E=     -401.1719395615 steps=  433 RMS= 0.83774E-03 Markov E=    -420.3549178     t=   826231.4
Qu     203987 E=     -412.7883483520 steps=  424 RMS= 0.80000E-03 Markov E=    -420.3549178     t=   826232.6
Qu     203988 E=     -412.7883377032 steps=  473 RMS= 0.85793E-03 Markov E=    -420.3549178     t=   826234.1
Qu     203989 E=     -410.5605088848 steps=  404 RMS= 0.92989E-03 Markov E=    -420.3549178     t=   826235.2
Qu     203990 E=     -407.8245329074 steps=  813 RMS= 0.69539E-03 Markov E=    -420.3549178     t=   826240.0
Qu     203991 E=     -399.6105884752 steps=  712 RMS= 0.71265E-03 Markov E=    -420.3549178     t=   826243.0
Qu     203992 E=     -402.0182707365 steps=  617 RMS= 0.71520E-03 Markov E=    -420.3549178     t=   826245.3
Qu     203993 E=     -402.8631753542 steps=  615 RMS= 0.69115E-03 Markov E=    -420.3549178     t=   826247.7
Qu     203994 E=     -412.7883710298 steps=  484 RMS= 0.56184E-03 Markov E=    -420.3549178     t=   826249.5
Qu     203995 E=     -412.8013039410 steps=  703 RMS= 0.65657E-03 Markov E=    -420.3549178     t=   826252.4
Qu     203996 E=     -420.3549119969 steps=  419 RMS= 0.97384E-03 Markov E=    -420.3549178     t=   826253.8
Qu     203997 E=     -395.1177145072 steps=  705 RMS= 0.98475E-03 Markov E=    -420.3549120     t=   826256.6
Qu     203998 E=     -414.8608852472 steps=  383 RMS= 0.73841E-03 Markov E=    -420.3549120     t=   826257.8
Qu     203999 E=     -408.1597290908 steps=  839 RMS= 0.99047E-03 Markov E=    -420.3549120     t=   826261.5
Qu     204000 E=     -417.2616724416 steps=  368 RMS= 0.94783E-03 Markov E=    -420.3549120     t=   826262.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     204001 E=     -420.3549152434 steps=  342 RMS= 0.71309E-03 Markov E=    -420.3549120     t=   826263.8
Qu     204002 E=     -410.9111968598 steps=  494 RMS= 0.84011E-03 Markov E=    -420.3549152     t=   826265.5
Qu     204003 E=     -420.3549138229 steps=  333 RMS= 0.79323E-03 Markov E=    -420.3549152     t=   826266.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204004  did not converge
Qu     204004 E=   557865.7069646959 steps= 5678 RMS= 0.47613E-01 Markov E=    -420.3549138     t=   826299.3
Qu     204005 E=     -420.3549111602 steps=  454 RMS= 0.96115E-03 Markov E=    -420.3549138     t=   826300.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204006  did not converge
Qu     204006 E=   165130.6563931305 steps= 3985 RMS= 0.41496E-02 Markov E=    -420.3549112     t=   826322.9
Qu     204007 E=     -420.3548711491 steps=  262 RMS= 0.88211E-03 Markov E=    -420.3549112     t=   826323.5
Qu     204008 E=     -396.5139459694 steps=  658 RMS= 0.93861E-03 Markov E=    -420.3548711     t=   826326.1
Qu     204009 E=     -420.8805250109 steps=  347 RMS= 0.83410E-03 Markov E=    -420.3548711     t=   826327.1
Qu     204010 E=     -417.2616687483 steps=  459 RMS= 0.99397E-03 Markov E=    -420.8805250     t=   826328.6
Qu     204011 E=     -417.2616775218 steps=  395 RMS= 0.99124E-03 Markov E=    -420.8805250     t=   826329.8
Qu     204012 E=     -417.2616411284 steps=  437 RMS= 0.80496E-03 Markov E=    -420.8805250     t=   826331.2
WARNING - Quench  204013  did not converge
Qu     204013 E=  1027414.3584991390 steps=10000 RMS=  4.7923     Markov E=    -420.8805250     t=   826389.1
Qu     204014 E=     -420.8804844488 steps=  287 RMS= 0.93703E-03 Markov E=    -420.8805250     t=   826389.9
Qu     204015 E=     -420.8805309348 steps=  383 RMS= 0.61481E-03 Markov E=    -420.8804844     t=   826391.1
Qu     204016 E=     -403.0546841575 steps=  569 RMS= 0.92664E-03 Markov E=    -420.8805309     t=   826393.2
Qu     204017 E=     -417.2616760414 steps=  468 RMS= 0.82835E-03 Markov E=    -420.8805309     t=   826394.8
Qu     204018 E=     -411.9908002781 steps= 1111 RMS= 0.87791E-03 Markov E=    -420.8805309     t=   826399.8
Qu     204019 E=     -421.7193177393 steps=  592 RMS= 0.91492E-03 Markov E=    -420.8805309     t=   826402.1
Qu     204020 E=     -399.2531941094 steps=  748 RMS= 0.96257E-03 Markov E=    -421.7193177     t=   826405.2
Qu     204021 E=     -417.0935545282 steps=  528 RMS= 0.66539E-03 Markov E=    -421.7193177     t=   826407.1
Qu     204022 E=     -419.8514121606 steps=  353 RMS= 0.97036E-03 Markov E=    -421.7193177     t=   826408.1
Qu     204023 E=     -408.1371473637 steps=  706 RMS= 0.92698E-03 Markov E=    -421.7193177     t=   826411.0
Qu     204024 E=     -416.8136802239 steps=  336 RMS= 0.75920E-03 Markov E=    -421.7193177     t=   826412.0
Qu     204025 E=     -420.5093873745 steps=  482 RMS= 0.97695E-03 Markov E=    -421.7193177     t=   826413.6
Qu     204026 E=     -387.4629182959 steps=  610 RMS= 0.84724E-03 Markov E=    -421.7193177     t=   826416.0
Qu     204027 E=     -421.7192761891 steps=  311 RMS= 0.93769E-03 Markov E=    -421.7193177     t=   826416.8
Qu     204028 E=     -412.6230431273 steps=  412 RMS= 0.79747E-03 Markov E=    -421.7192762     t=   826418.1
Qu     204029 E=     -419.8513967226 steps=  515 RMS= 0.83743E-03 Markov E=    -421.7192762     t=   826420.0
Qu     204030 E=     -406.8422199076 steps=  436 RMS= 0.82452E-03 Markov E=    -421.7192762     t=   826421.4
Qu     204031 E=     -419.0345353273 steps=  354 RMS= 0.76877E-03 Markov E=    -421.7192762     t=   826422.4
Qu     204032 E=     -421.7193033591 steps=  698 RMS= 0.98072E-03 Markov E=    -421.7192762     t=   826425.4
Qu     204033 E=     -418.3065618520 steps=  983 RMS= 0.80045E-03 Markov E=    -421.7193034     t=   826430.1
Qu     204034 E=     -402.3766592879 steps=  792 RMS= 0.78270E-03 Markov E=    -421.7193034     t=   826433.5
Qu     204035 E=     -414.3969451201 steps=  632 RMS= 0.85280E-03 Markov E=    -421.7193034     t=   826436.0
Qu     204036 E=     -401.0685318538 steps=  802 RMS= 0.62400E-03 Markov E=    -421.7193034     t=   826439.5
Qu     204037 E=     -415.7503035070 steps=  769 RMS= 0.99852E-03 Markov E=    -421.7193034     t=   826442.9
Qu     204038 E=     -410.4013105079 steps=  532 RMS= 0.75856E-03 Markov E=    -421.7193034     t=   826444.8
Qu     204039 E=     -416.7779274534 steps= 1033 RMS= 0.53360E-03 Markov E=    -421.7193034     t=   826449.6
Qu     204040 E=     -416.7779211911 steps=  665 RMS= 0.94500E-03 Markov E=    -421.7193034     t=   826452.3
Qu     204041 E=     -416.4973598221 steps=  710 RMS= 0.72101E-03 Markov E=    -421.7193034     t=   826455.2
Qu     204042 E=     -412.3405950192 steps=  495 RMS= 0.92115E-03 Markov E=    -421.7193034     t=   826456.9
Qu     204043 E=     -421.7691851261 steps=  571 RMS= 0.58836E-03 Markov E=    -421.7193034     t=   826459.1
Qu     204044 E=     -421.7690779115 steps=  452 RMS= 0.92943E-03 Markov E=    -421.7691851     t=   826460.6
Qu     204045 E=     -420.5093900772 steps=  596 RMS= 0.80234E-03 Markov E=    -421.7690779     t=   826462.9
Qu     204046 E=     -408.2525453878 steps=  479 RMS= 0.95846E-03 Markov E=    -421.7690779     t=   826464.6
Qu     204047 E=     -406.7045868590 steps=  562 RMS= 0.98817E-03 Markov E=    -421.7690779     t=   826466.7
Qu     204048 E=     -411.0856595875 steps=  455 RMS= 0.89070E-03 Markov E=    -421.7690779     t=   826468.2
Qu     204049 E=     -420.5093931262 steps=  452 RMS= 0.81036E-03 Markov E=    -421.7690779     t=   826469.8
Qu     204050 E=     -420.5093895144 steps=  439 RMS= 0.95578E-03 Markov E=    -421.7690779     t=   826471.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     204051 E=     -415.1408782376 steps=  536 RMS= 0.88558E-03 Markov E=    -421.7690779     t=   826473.2
Qu     204052 E=     -421.7691831869 steps=  527 RMS= 0.95336E-03 Markov E=    -421.7690779     t=   826475.2
Qu     204053 E=     -408.4351375345 steps=  416 RMS= 0.85303E-03 Markov E=    -421.7691832     t=   826476.5
Qu     204054 E=     -417.2817155666 steps=  299 RMS= 0.84379E-03 Markov E=    -421.7691832     t=   826477.3
Qu     204055 E=     -418.7591537752 steps=  798 RMS= 0.84616E-03 Markov E=    -421.7691832     t=   826480.8
Qu     204056 E=     -419.8514033227 steps=  283 RMS= 0.99093E-03 Markov E=    -421.7691832     t=   826481.5
Qu     204057 E=     -412.5629020511 steps=  413 RMS= 0.95026E-03 Markov E=    -421.7691832     t=   826482.8
Qu     204058 E=     -401.4580686300 steps=  470 RMS= 0.97633E-03 Markov E=    -421.7691832     t=   826484.4
Qu     204059 E=     -421.7691643573 steps=  261 RMS= 0.97858E-03 Markov E=    -421.7691832     t=   826485.1
Qu     204060 E=     -404.6857450185 steps=  860 RMS= 0.90043E-03 Markov E=    -421.7691644     t=   826488.9
Qu     204061 E=     -408.8417873609 steps=  637 RMS= 0.96944E-03 Markov E=    -421.7691644     t=   826491.5
Qu     204062 E=     -412.3406069488 steps=  485 RMS= 0.88033E-03 Markov E=    -421.7691644     t=   826493.1
Qu     204063 E=     -396.0817286704 steps=  495 RMS= 0.99820E-03 Markov E=    -421.7691644     t=   826494.8
Qu     204064 E=     -419.8513720990 steps=  752 RMS= 0.91510E-03 Markov E=    -421.7691644     t=   826497.9
Qu     204065 E=     -419.0345108560 steps=  345 RMS= 0.94953E-03 Markov E=    -421.7691644     t=   826498.9
Qu     204066 E=     -417.6589207378 steps=  599 RMS= 0.82048E-03 Markov E=    -421.7691644     t=   826501.2
Qu     204067 E=     -420.5093831111 steps=  682 RMS= 0.86753E-03 Markov E=    -421.7691644     t=   826504.0
Qu     204068 E=     -423.2020799349 steps=  520 RMS= 0.92511E-03 Markov E=    -421.7691644     t=   826505.8
Qu     204069 E=     -398.2510234580 steps=  738 RMS= 0.97391E-03 Markov E=    -423.2020799     t=   826508.8
Qu     204070 E=     -412.5355212209 steps=  652 RMS= 0.61804E-03 Markov E=    -423.2020799     t=   826511.4
Qu     204071 E=     -412.7380694088 steps=  377 RMS= 0.88216E-03 Markov E=    -423.2020799     t=   826512.6
Qu     204072 E=     -416.7876582194 steps=  554 RMS= 0.91023E-03 Markov E=    -423.2020799     t=   826514.6
Qu     204073 E=     -418.6509396187 steps=  479 RMS= 0.73967E-03 Markov E=    -423.2020799     t=   826516.3
Qu     204074 E=     -416.7349847007 steps=  600 RMS= 0.73971E-03 Markov E=    -423.2020799     t=   826518.7
Qu     204075 E=     -423.2292513388 steps=  520 RMS= 0.67851E-03 Markov E=    -423.2020799     t=   826520.5
Qu     204076 E=     -415.1595624844 steps=  425 RMS= 0.90504E-03 Markov E=    -423.2292513     t=   826521.9
Qu     204077 E=     -416.8723465608 steps=  338 RMS= 0.94228E-03 Markov E=    -423.2292513     t=   826522.9
Qu     204078 E=     -405.8583476799 steps=  429 RMS= 0.83508E-03 Markov E=    -423.2292513     t=   826524.2
Qu     204079 E=     -415.9815191105 steps=  689 RMS= 0.92439E-03 Markov E=    -423.2292513     t=   826527.1
Qu     204080 E=     -413.3437596755 steps=  465 RMS= 0.94998E-03 Markov E=    -423.2292513     t=   826528.6
Qu     204081 E=     -416.7350216364 steps=  494 RMS= 0.80130E-03 Markov E=    -423.2292513     t=   826530.4
Qu     204082 E=     -398.5234085687 steps=  738 RMS= 0.99310E-03 Markov E=    -423.2292513     t=   826533.5
Qu     204083 E=     -419.8988607456 steps=  400 RMS= 0.94722E-03 Markov E=    -423.2292513     t=   826534.8
Qu     204084 E=     -422.0580670138 steps=  325 RMS= 0.85226E-03 Markov E=    -423.2292513     t=   826535.7
Qu     204085 E=     -406.9462447948 steps=  429 RMS= 0.76206E-03 Markov E=    -423.2292513     t=   826537.0
Qu     204086 E=     -413.3245844132 steps=  331 RMS= 0.77870E-03 Markov E=    -423.2292513     t=   826538.0
Qu     204087 E=     -415.4258449273 steps=  347 RMS= 0.91525E-03 Markov E=    -423.2292513     t=   826539.0
Qu     204088 E=     -419.4466373047 steps=  397 RMS= 0.83162E-03 Markov E=    -423.2292513     t=   826540.2
Qu     204089 E=     -410.8332591316 steps=  415 RMS= 0.99523E-03 Markov E=    -423.2292513     t=   826541.5
Qu     204090 E=     -407.7082206407 steps=  441 RMS= 0.94136E-03 Markov E=    -423.2292513     t=   826542.9
Qu     204091 E=     -417.6248075056 steps=  684 RMS= 0.97580E-03 Markov E=    -423.2292513     t=   826545.8
Qu     204092 E=     -408.4163829413 steps=  625 RMS= 0.79593E-03 Markov E=    -423.2292513     t=   826548.3
Qu     204093 E=     -416.4547563863 steps=  451 RMS= 0.90682E-03 Markov E=    -423.2292513     t=   826549.8
Qu     204094 E=     -419.8988460843 steps=  513 RMS= 0.89259E-03 Markov E=    -423.2292513     t=   826551.7
Qu     204095 E=     -414.2403519273 steps=  393 RMS= 0.96441E-03 Markov E=    -423.2292513     t=   826552.9
Qu     204096 E=     -413.3437712058 steps=  401 RMS= 0.89221E-03 Markov E=    -423.2292513     t=   826554.1
Qu     204097 E=     -396.1181365223 steps=  843 RMS= 0.91652E-03 Markov E=    -423.2292513     t=   826557.9
Qu     204098 E=     -417.5897137834 steps=  383 RMS= 0.93470E-03 Markov E=    -423.2292513     t=   826559.0
Qu     204099 E=     -412.5622583749 steps=  809 RMS= 0.92662E-03 Markov E=    -423.2292513     t=   826562.6
Qu     204100 E=     -419.0162265217 steps=  481 RMS= 0.98398E-03 Markov E=    -423.2292513     t=   826564.3
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     204101 E=     -409.0728659663 steps=  302 RMS= 0.99645E-03 Markov E=    -423.2292513     t=   826565.2
Qu     204102 E=     -406.7535975310 steps=  450 RMS= 0.99759E-03 Markov E=    -423.2292513     t=   826566.7
Qu     204103 E=     -413.1464573515 steps=  391 RMS= 0.86336E-03 Markov E=    -423.2292513     t=   826567.9
Qu     204104 E=     -419.8988540199 steps=  376 RMS= 0.94972E-03 Markov E=    -423.2292513     t=   826569.0
Qu     204105 E=     -419.8988167617 steps=  619 RMS= 0.91569E-03 Markov E=    -423.2292513     t=   826571.5
Qu     204106 E=     -423.2299154940 steps=  357 RMS= 0.98013E-03 Markov E=    -423.2292513     t=   826572.5
Qu     204107 E=     -422.0580659810 steps=  358 RMS= 0.75653E-03 Markov E=    -423.2299155     t=   826573.6
Qu     204108 E=     -423.2299214439 steps=  352 RMS= 0.69091E-03 Markov E=    -423.2299155     t=   826574.6
Qu     204109 E=     -410.8332687782 steps=  381 RMS= 0.81123E-03 Markov E=    -423.2299214     t=   826575.7
Qu     204110 E=     -392.7824614771 steps=  697 RMS= 0.67162E-03 Markov E=    -423.2299214     t=   826578.5
Qu     204111 E=     -391.6131500505 steps=  701 RMS= 0.87923E-03 Markov E=    -423.2299214     t=   826581.4
Qu     204112 E=     -420.3766768513 steps=  256 RMS= 0.97913E-03 Markov E=    -423.2299214     t=   826582.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204113  did not converge
Qu     204113 E=   414306.1579773227 steps= 8317 RMS= 0.37954E-02 Markov E=    -423.2299214     t=   826630.0
Qu     204114 E=     -412.7625078459 steps=  521 RMS= 0.98089E-03 Markov E=    -423.2299214     t=   826631.9
Qu     204115 E=     -417.5507991382 steps=  477 RMS= 0.94407E-03 Markov E=    -423.2299214     t=   826633.6
Qu     204116 E=     -417.5897142793 steps=  317 RMS= 0.88456E-03 Markov E=    -423.2299214     t=   826634.4
Qu     204117 E=     -418.3705872929 steps=  362 RMS= 0.79033E-03 Markov E=    -423.2299214     t=   826635.5
Qu     204118 E=     -421.3804879923 steps=  329 RMS= 0.87991E-03 Markov E=    -423.2299214     t=   826636.4
Qu     204119 E=     -419.4466340638 steps=  401 RMS= 0.79262E-03 Markov E=    -421.3804880     t=   826637.7
Qu     204120 E=     -414.5191268454 steps=  311 RMS= 0.94173E-03 Markov E=    -421.3804880     t=   826638.5
Qu     204121 E=     -418.4225356120 steps=  302 RMS= 0.79581E-03 Markov E=    -421.3804880     t=   826639.3
Qu     204122 E=     -421.5435862525 steps=  437 RMS= 0.99102E-03 Markov E=    -421.3804880     t=   826640.8
Qu     204123 E=     -413.5003612328 steps=  306 RMS= 0.92158E-03 Markov E=    -421.5435863     t=   826641.6
Qu     204124 E=     -412.6545621888 steps=  408 RMS= 0.97892E-03 Markov E=    -421.5435863     t=   826642.9
Qu     204125 E=     -415.6078731301 steps=  341 RMS= 0.74342E-03 Markov E=    -421.5435863     t=   826643.8
Qu     204126 E=     -423.2299186093 steps=  274 RMS= 0.94298E-03 Markov E=    -421.5435863     t=   826644.6
Qu     204127 E=     -418.2469267797 steps=  400 RMS= 0.95338E-03 Markov E=    -423.2299186     t=   826645.8
Qu     204128 E=     -423.2299206021 steps=  284 RMS= 0.88918E-03 Markov E=    -423.2299186     t=   826646.6
Qu     204129 E=     -423.2298993093 steps=  288 RMS= 0.91286E-03 Markov E=    -423.2299206     t=   826647.3
Qu     204130 E=     -416.7350064811 steps=  411 RMS= 0.86833E-03 Markov E=    -423.2298993     t=   826648.6
Qu     204131 E=     -415.7502010051 steps=  353 RMS= 0.86369E-03 Markov E=    -423.2298993     t=   826649.7
Qu     204132 E=     -418.8623956360 steps=  329 RMS= 0.80854E-03 Markov E=    -423.2298993     t=   826650.6
Qu     204133 E=     -423.2299266755 steps=  293 RMS= 0.86302E-03 Markov E=    -423.2298993     t=   826651.4
Qu     204134 E=     -414.4284921129 steps=  471 RMS= 0.89654E-03 Markov E=    -423.2299267     t=   826653.1
Qu     204135 E=     -410.6801265623 steps=  411 RMS= 0.98845E-03 Markov E=    -423.2299267     t=   826654.3
Qu     204136 E=     -412.1569462586 steps=  457 RMS= 0.70037E-03 Markov E=    -423.2299267     t=   826655.9
Qu     204137 E=     -414.1103638469 steps=  372 RMS= 0.90447E-03 Markov E=    -423.2299267     t=   826657.0
Qu     204138 E=     -421.5435698918 steps=  335 RMS= 0.88414E-03 Markov E=    -423.2299267     t=   826657.9
Qu     204139 E=     -419.2045928416 steps=  344 RMS= 0.87224E-03 Markov E=    -421.5435699     t=   826658.9
Qu     204140 E=     -408.4705985845 steps=  500 RMS= 0.96469E-03 Markov E=    -421.5435699     t=   826660.7
Qu     204141 E=     -421.5435824702 steps=  325 RMS= 0.92672E-03 Markov E=    -421.5435699     t=   826661.6
Qu     204142 E=     -410.8386581370 steps=  430 RMS= 0.73565E-03 Markov E=    -421.5435825     t=   826663.0
Qu     204143 E=     -412.1589301991 steps=  571 RMS= 0.88385E-03 Markov E=    -421.5435825     t=   826665.1
Qu     204144 E=     -421.5435819353 steps=  304 RMS= 0.79291E-03 Markov E=    -421.5435825     t=   826666.0
Qu     204145 E=     -421.4488298676 steps=  317 RMS= 0.87899E-03 Markov E=    -421.5435819     t=   826666.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204146  did not converge
Qu     204146 E=  2583702.8878878910 steps= 7421 RMS= 0.10101     Markov E=    -421.4488299     t=   826709.5
Qu     204147 E=     -411.3060707826 steps=  368 RMS= 0.69044E-03 Markov E=    -421.4488299     t=   826710.5
Qu     204148 E=     -418.5416439708 steps=  344 RMS= 0.94531E-03 Markov E=    -421.4488299     t=   826711.5
Qu     204149 E=     -421.4488358717 steps=  271 RMS= 0.86843E-03 Markov E=    -421.4488299     t=   826712.2
Qu     204150 E=     -402.7592357728 steps=  658 RMS= 0.70365E-03 Markov E=    -421.4488359     t=   826714.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     204151 E=     -419.2175871896 steps=  336 RMS= 0.83702E-03 Markov E=    -421.4488359     t=   826715.8
Qu     204152 E=     -409.6724654940 steps=  315 RMS= 0.91963E-03 Markov E=    -421.4488359     t=   826716.6
Qu     204153 E=     -421.4488230268 steps=  262 RMS= 0.97190E-03 Markov E=    -421.4488359     t=   826717.3
Qu     204154 E=     -415.1297547380 steps=  363 RMS= 0.96508E-03 Markov E=    -421.4488230     t=   826718.3
Qu     204155 E=     -418.5416537269 steps=  399 RMS= 0.74874E-03 Markov E=    -421.4488230     t=   826719.6
Qu     204156 E=     -421.4488283161 steps=  320 RMS= 0.89005E-03 Markov E=    -421.4488230     t=   826720.4
Qu     204157 E=     -405.3021797936 steps=  374 RMS= 0.97151E-03 Markov E=    -421.4488283     t=   826721.5
Qu     204158 E=     -409.0390475165 steps=  521 RMS= 0.97413E-03 Markov E=    -421.4488283     t=   826723.4
Qu     204159 E=     -418.9127960275 steps=  336 RMS= 0.83166E-03 Markov E=    -421.4488283     t=   826724.3
Qu     204160 E=     -410.2619030185 steps=  330 RMS= 0.95393E-03 Markov E=    -421.4488283     t=   826725.2
Qu     204161 E=     -414.6299530782 steps=  315 RMS= 0.87573E-03 Markov E=    -421.4488283     t=   826726.1
Qu     204162 E=     -406.3586968479 steps=  770 RMS= 0.91606E-03 Markov E=    -421.4488283     t=   826729.3
Qu     204163 E=     -414.6299388535 steps=  325 RMS= 0.97170E-03 Markov E=    -421.4488283     t=   826730.2
Qu     204164 E=     -421.4488317197 steps=  276 RMS= 0.94386E-03 Markov E=    -421.4488283     t=   826730.9
Qu     204165 E=     -418.5416445772 steps=  424 RMS= 0.73879E-03 Markov E=    -421.4488317     t=   826732.3
Qu     204166 E=     -416.3538357160 steps=  292 RMS= 0.77758E-03 Markov E=    -421.4488317     t=   826733.0
Qu     204167 E=     -408.5244200244 steps=  444 RMS= 0.98258E-03 Markov E=    -421.4488317     t=   826734.5
Qu     204168 E=     -414.4146155297 steps=  881 RMS= 0.74933E-03 Markov E=    -421.4488317     t=   826738.4
Qu     204169 E=     -411.3060709735 steps=  498 RMS= 0.82143E-03 Markov E=    -421.4488317     t=   826740.1
Qu     204170 E=     -406.6964019636 steps=  386 RMS= 0.91627E-03 Markov E=    -421.4488317     t=   826741.3
Qu     204171 E=     -412.2525303529 steps=  361 RMS= 0.65003E-03 Markov E=    -421.4488317     t=   826742.3
Qu     204172 E=     -420.0730681330 steps=  406 RMS= 0.84698E-03 Markov E=    -421.4488317     t=   826743.7
Qu     204173 E=     -420.0730679908 steps=  312 RMS= 0.86169E-03 Markov E=    -420.0730681     t=   826744.5
Qu     204174 E=     -420.0730684264 steps=  293 RMS= 0.83379E-03 Markov E=    -420.0730680     t=   826745.3
Qu     204175 E=     -381.9129834147 steps=  598 RMS= 0.94527E-03 Markov E=    -420.0730684     t=   826747.6
Qu     204176 E=     -419.8988596665 steps=  425 RMS= 0.94566E-03 Markov E=    -420.0730684     t=   826748.9
Qu     204177 E=     -417.8546073924 steps=  373 RMS= 0.99333E-03 Markov E=    -419.8988597     t=   826750.0
Qu     204178 E=     -419.8988562822 steps=  260 RMS= 0.88899E-03 Markov E=    -419.8988597     t=   826750.7
Qu     204179 E=     -417.4445128555 steps=  285 RMS= 0.99562E-03 Markov E=    -419.8988563     t=   826751.5
Qu     204180 E=     -419.2175643255 steps=  305 RMS= 0.87086E-03 Markov E=    -417.4445129     t=   826752.3
Qu     204181 E=     -387.4036375950 steps=  661 RMS= 0.84441E-03 Markov E=    -419.2175643     t=   826754.9
Qu     204182 E=     -419.0139055440 steps=  301 RMS= 0.81702E-03 Markov E=    -419.2175643     t=   826755.7
Qu     204183 E=     -410.1550100398 steps=  440 RMS= 0.97941E-03 Markov E=    -419.0139055     t=   826757.2
Qu     204184 E=     -413.8585704471 steps=  516 RMS= 0.89718E-03 Markov E=    -419.0139055     t=   826759.0
Qu     204185 E=     -395.8504796864 steps= 1166 RMS= 0.83565E-03 Markov E=    -419.0139055     t=   826764.4
Qu     204186 E=     -419.0139122662 steps=  316 RMS= 0.87845E-03 Markov E=    -419.0139055     t=   826765.3
Qu     204187 E=     -416.6083256267 steps=  423 RMS= 0.84285E-03 Markov E=    -419.0139123     t=   826766.6
Qu     204188 E=     -394.7400832036 steps=  836 RMS= 0.87296E-03 Markov E=    -419.0139123     t=   826770.2
Qu     204189 E=     -415.9500307867 steps=  455 RMS= 0.94531E-03 Markov E=    -419.0139123     t=   826771.7
Qu     204190 E=     -417.8809783404 steps=  490 RMS= 0.85796E-03 Markov E=    -419.0139123     t=   826773.4
Qu     204191 E=     -415.2399678805 steps=  503 RMS= 0.98845E-03 Markov E=    -417.8809783     t=   826775.1
Qu     204192 E=     -417.8809716176 steps=  380 RMS= 0.89313E-03 Markov E=    -417.8809783     t=   826776.2
Qu     204193 E=     -416.2963721971 steps=  669 RMS= 0.97703E-03 Markov E=    -417.8809716     t=   826778.9
Qu     204194 E=     -416.2962839430 steps=  381 RMS= 0.98483E-03 Markov E=    -416.2963722     t=   826780.1
Qu     204195 E=     -418.5978034971 steps=  415 RMS= 0.92342E-03 Markov E=    -416.2962839     t=   826781.4
Qu     204196 E=     -418.5977555531 steps=  439 RMS= 0.81487E-03 Markov E=    -418.5978035     t=   826782.8
Qu     204197 E=     -399.3338615006 steps=  869 RMS= 0.78620E-03 Markov E=    -418.5977556     t=   826786.6
Qu     204198 E=     -409.4935396561 steps=  508 RMS= 0.85691E-03 Markov E=    -418.5977556     t=   826788.5
Qu     204199 E=     -409.4935489565 steps=  395 RMS= 0.89315E-03 Markov E=    -418.5977556     t=   826789.7
Qu     204200 E=     -410.1165694454 steps=  645 RMS= 0.79409E-03 Markov E=    -418.5977556     t=   826792.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     204201 E=     -416.2988537160 steps=  848 RMS= 0.76691E-03 Markov E=    -418.5977556     t=   826796.1
Qu     204202 E=     -416.2961916922 steps=  406 RMS= 0.80113E-03 Markov E=    -416.2988537     t=   826797.4
Qu     204203 E=     -416.2963652797 steps=  367 RMS= 0.85199E-03 Markov E=    -416.2961917     t=   826798.4
Qu     204204 E=     -393.6360813541 steps=  475 RMS= 0.88247E-03 Markov E=    -416.2963653     t=   826800.1
Qu     204205 E=     -415.0608586213 steps=  371 RMS= 0.94828E-03 Markov E=    -416.2963653     t=   826801.2
Qu     204206 E=     -412.5907585311 steps=  652 RMS= 0.77709E-03 Markov E=    -416.2963653     t=   826803.8
Qu     204207 E=     -390.8624835139 steps=  736 RMS= 0.89977E-03 Markov E=    -416.2963653     t=   826806.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204208  did not converge
Qu     204208 E=     -409.3910841395 steps=  987 RMS=  2.5967     Markov E=    -416.2963653     t=   826811.4
Qu     204209 E=     -416.2963868518 steps=  334 RMS= 0.84534E-03 Markov E=    -416.2963653     t=   826812.3
Qu     204210 E=     -412.5824738568 steps=  706 RMS= 0.99662E-03 Markov E=    -416.2963869     t=   826815.3
Qu     204211 E=     -406.9983378377 steps=  571 RMS= 0.92325E-03 Markov E=    -416.2963869     t=   826817.5
Qu     204212 E=     5776.1495917803 steps=  865 RMS= 0.65965E-03 Markov E=    -416.2963869     t=   826821.3
Qu     204213 E=     -416.2965001544 steps=  495 RMS= 0.78922E-03 Markov E=    -416.2963869     t=   826823.0
Qu     204214 E=     -416.2963833092 steps=  328 RMS= 0.86701E-03 Markov E=    -416.2965002     t=   826824.0
Qu     204215 E=     -416.2963944191 steps=  599 RMS= 0.96334E-03 Markov E=    -416.2963833     t=   826826.3
Qu     204216 E=     -416.2963860661 steps=  713 RMS= 0.96643E-03 Markov E=    -416.2963944     t=   826829.2
Qu     204217 E=     -398.5665437633 steps=  450 RMS= 0.98131E-03 Markov E=    -416.2963861     t=   826830.7
Qu     204218 E=     -416.2965051639 steps=  558 RMS= 0.78367E-03 Markov E=    -416.2963861     t=   826832.8
Qu     204219 E=     -416.2963818844 steps=  309 RMS= 0.97839E-03 Markov E=    -416.2965052     t=   826833.7
Qu     204220 E=     -413.5888863543 steps=  425 RMS= 0.89871E-03 Markov E=    -416.2963819     t=   826835.0
Qu     204221 E=     -416.2963849534 steps=  597 RMS= 0.85065E-03 Markov E=    -416.2963819     t=   826837.2
Qu     204222 E=     -416.2963885071 steps=  410 RMS= 0.76978E-03 Markov E=    -416.2963850     t=   826838.5
Qu     204223 E=     -416.2963835922 steps=  498 RMS= 0.96544E-03 Markov E=    -416.2963885     t=   826840.2
Qu     204224 E=     -403.2072255080 steps=  555 RMS= 0.98145E-03 Markov E=    -416.2963836     t=   826842.3
Qu     204225 E=     -416.2963823527 steps=  327 RMS= 0.93712E-03 Markov E=    -416.2963836     t=   826843.2
Qu     204226 E=     -418.5978052480 steps=  400 RMS= 0.96671E-03 Markov E=    -416.2963824     t=   826844.4
Qu     204227 E=     -409.6021238255 steps=  553 RMS= 0.82907E-03 Markov E=    -418.5978052     t=   826846.4
Qu     204228 E=     -415.1514156623 steps=  474 RMS= 0.95377E-03 Markov E=    -418.5978052     t=   826848.1
Qu     204229 E=     -418.6245571021 steps=  306 RMS= 0.72829E-03 Markov E=    -418.5978052     t=   826848.9
Qu     204230 E=     -416.1145118370 steps=  382 RMS= 0.82095E-03 Markov E=    -418.6245571     t=   826850.0
Qu     204231 E=     -418.0082685600 steps=  317 RMS= 0.93788E-03 Markov E=    -418.6245571     t=   826850.9
Qu     204232 E=     -416.1145109410 steps=  463 RMS= 0.85776E-03 Markov E=    -418.6245571     t=   826852.4
Qu     204233 E=     -416.1145263490 steps=  480 RMS= 0.88103E-03 Markov E=    -418.6245571     t=   826854.1
Qu     204234 E=     -416.1145362691 steps=  434 RMS= 0.97417E-03 Markov E=    -416.1145263     t=   826855.5
Qu     204235 E=     -416.1145108785 steps=  430 RMS= 0.92291E-03 Markov E=    -416.1145363     t=   826856.9
Qu     204236 E=     -416.1145370967 steps=  597 RMS= 0.78247E-03 Markov E=    -416.1145109     t=   826859.2
Qu     204237 E=     -418.5977797496 steps=  355 RMS= 0.96488E-03 Markov E=    -416.1145371     t=   826860.2
Qu     204238 E=     -416.2963683837 steps=  346 RMS= 0.87921E-03 Markov E=    -418.5977797     t=   826861.2
Qu     204239 E=     2081.9916244941 steps=  444 RMS= 0.98626E-03 Markov E=    -418.5977797     t=   826862.6
Qu     204240 E=     -409.4935490453 steps=  353 RMS= 0.83877E-03 Markov E=    -418.5977797     t=   826863.7
Qu     204241 E=     -416.1145155389 steps=  357 RMS= 0.96797E-03 Markov E=    -418.5977797     t=   826864.7
Qu     204242 E=     -416.1145221339 steps=  388 RMS= 0.97307E-03 Markov E=    -416.1145155     t=   826865.9
Qu     204243 E=     -408.9349581772 steps=  616 RMS= 0.98777E-03 Markov E=    -416.1145221     t=   826868.2
Qu     204244 E=     -409.6046630205 steps=  423 RMS= 0.99660E-03 Markov E=    -416.1145221     t=   826869.5
Qu     204245 E=     -416.1145286381 steps=  416 RMS= 0.97061E-03 Markov E=    -416.1145221     t=   826870.8
Qu     204246 E=     -406.6279677295 steps=  622 RMS= 0.91376E-03 Markov E=    -416.1145286     t=   826873.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204247  did not converge
Qu     204247 E=   557862.1571389058 steps= 4028 RMS= 0.17841E-01 Markov E=    -416.1145286     t=   826896.0
Qu     204248 E=     -418.6245450286 steps=  363 RMS= 0.98562E-03 Markov E=    -416.1145286     t=   826897.1
Qu     204249 E=     -417.1918027287 steps=  397 RMS= 0.85807E-03 Markov E=    -418.6245450     t=   826898.3
Qu     204250 E=     -416.1145262091 steps=  497 RMS= 0.96917E-03 Markov E=    -418.6245450     t=   826900.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     204251 E=     -418.0082692161 steps=  398 RMS= 0.86922E-03 Markov E=    -416.1145262     t=   826901.3
Qu     204252 E=     -416.1145266396 steps=  494 RMS= 0.97388E-03 Markov E=    -418.0082692     t=   826903.0
Qu     204253 E=     -415.5082618451 steps=  381 RMS= 0.87524E-03 Markov E=    -418.0082692     t=   826904.2
Qu     204254 E=     2071.4738544645 steps=  842 RMS= 0.96130E-03 Markov E=    -418.0082692     t=   826907.8
Qu     204255 E=     -415.5082683947 steps=  372 RMS= 0.83340E-03 Markov E=    -418.0082692     t=   826908.9
Qu     204256 E=     -418.6121552136 steps=  399 RMS= 0.77516E-03 Markov E=    -418.0082692     t=   826910.2
Qu     204257 E=     -419.0139075321 steps=  309 RMS= 0.91145E-03 Markov E=    -418.6121552     t=   826911.0
Qu     204258 E=     -416.6083296261 steps=  438 RMS= 0.94187E-03 Markov E=    -419.0139075     t=   826912.4
Qu     204259 E=     -415.9500429121 steps=  454 RMS= 0.96669E-03 Markov E=    -419.0139075     t=   826913.9
Qu     204260 E=     -416.0648348699 steps=  441 RMS= 0.94513E-03 Markov E=    -415.9500429     t=   826915.3
Qu     204261 E=     -397.4717631057 steps=  367 RMS= 0.94079E-03 Markov E=    -416.0648349     t=   826916.4
Qu     204262 E=     -419.7438506937 steps=  372 RMS= 0.98976E-03 Markov E=    -416.0648349     t=   826917.5
Qu     204263 E=     -419.7438422249 steps=  397 RMS= 0.92579E-03 Markov E=    -419.7438507     t=   826918.7
Qu     204264 E=     -419.7438557679 steps=  262 RMS= 0.73998E-03 Markov E=    -419.7438422     t=   826919.4
Qu     204265 E=     -401.5631045908 steps=  436 RMS= 0.86278E-03 Markov E=    -419.7438558     t=   826920.7
Qu     204266 E=     -419.7438449610 steps=  225 RMS= 0.94757E-03 Markov E=    -419.7438558     t=   826921.3
Qu     204267 E=     -419.7438572955 steps=  265 RMS= 0.68821E-03 Markov E=    -419.7438450     t=   826922.0
Qu     204268 E=     -411.0625946915 steps=  387 RMS= 0.92823E-03 Markov E=    -419.7438573     t=   826923.1
Qu     204269 E=     -404.0305934552 steps=  637 RMS= 0.97119E-03 Markov E=    -419.7438573     t=   826925.6
Qu     204270 E=     -419.7438365410 steps=  305 RMS= 0.91965E-03 Markov E=    -419.7438573     t=   826926.4
Qu     204271 E=     -417.4175586704 steps=  285 RMS= 0.93611E-03 Markov E=    -419.7438365     t=   826927.1
Qu     204272 E=     -418.0546739604 steps=  365 RMS= 0.61915E-03 Markov E=    -417.4175587     t=   826928.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204273  did not converge
Qu     204273 E=  1032241.9576624020 steps= 4729 RMS= 0.51858E-02 Markov E=    -418.0546740     t=   826954.5
Qu     204274 E=     -416.6011636473 steps=  553 RMS= 0.97892E-03 Markov E=    -418.0546740     t=   826956.6
Qu     204275 E=     -417.0824933868 steps=  438 RMS= 0.86076E-03 Markov E=    -418.0546740     t=   826958.0
Qu     204276 E=     -404.9183184989 steps=  549 RMS= 0.83224E-03 Markov E=    -417.0824934     t=   826960.1
Qu     204277 E=     -417.0824610260 steps=  271 RMS= 0.85774E-03 Markov E=    -417.0824934     t=   826960.8
Qu     204278 E=     -398.3496209109 steps=  676 RMS= 0.87968E-03 Markov E=    -417.0824610     t=   826963.5
Qu     204279 E=     -415.3520216873 steps=  357 RMS= 0.93669E-03 Markov E=    -417.0824610     t=   826964.6
Qu     204280 E=     -415.5726247929 steps=  447 RMS= 0.98375E-03 Markov E=    -417.0824610     t=   826966.1
Qu     204281 E=     -412.8590420972 steps=  355 RMS= 0.85780E-03 Markov E=    -415.5726248     t=   826967.1
Qu     204282 E=     -404.8027620858 steps=  782 RMS= 0.82311E-03 Markov E=    -415.5726248     t=   826970.4
Qu     204283 E=     -416.9887614021 steps=  496 RMS= 0.95508E-03 Markov E=    -415.5726248     t=   826972.1
Qu     204284 E=     -400.3952142656 steps=  636 RMS= 0.95877E-03 Markov E=    -416.9887614     t=   826974.6
Qu     204285 E=     -415.7883708961 steps=  401 RMS= 0.84895E-03 Markov E=    -416.9887614     t=   826975.8
Qu     204286 E=     -413.2717736434 steps=  379 RMS= 0.88829E-03 Markov E=    -416.9887614     t=   826977.0
Qu     204287 E=     -416.9887389804 steps=  357 RMS= 0.87102E-03 Markov E=    -416.9887614     t=   826978.0
Qu     204288 E=     -415.7883874532 steps=  468 RMS= 0.90138E-03 Markov E=    -416.9887390     t=   826979.6
Qu     204289 E=     -418.0239300917 steps=  426 RMS= 0.99190E-03 Markov E=    -415.7883875     t=   826980.9
Qu     204290 E=     -415.2781861965 steps=  375 RMS= 0.95784E-03 Markov E=    -418.0239301     t=   826982.1
Qu     204291 E=     -418.0238931224 steps=  301 RMS= 0.86569E-03 Markov E=    -418.0239301     t=   826982.9
Qu     204292 E=     -401.2759861492 steps=  509 RMS= 0.83223E-03 Markov E=    -418.0238931     t=   826984.7
Qu     204293 E=     -418.0238973696 steps=  340 RMS= 0.89189E-03 Markov E=    -418.0238931     t=   826985.6
Qu     204294 E=     -412.1430771098 steps=  965 RMS= 0.90715E-03 Markov E=    -418.0238974     t=   826989.8
Qu     204295 E=     -415.4044077288 steps=  459 RMS= 0.85886E-03 Markov E=    -418.0238974     t=   826991.3
Qu     204296 E=     -411.6499931941 steps=  416 RMS= 0.99796E-03 Markov E=    -418.0238974     t=   826992.6
Qu     204297 E=     -409.1753895753 steps=  642 RMS= 0.90622E-03 Markov E=    -418.0238974     t=   826995.1
Qu     204298 E=     -418.0239235891 steps=  336 RMS= 0.87277E-03 Markov E=    -418.0238974     t=   826996.0
Qu     204299 E=     -418.0239118064 steps=  314 RMS= 0.90692E-03 Markov E=    -418.0239236     t=   826996.8
Qu     204300 E=     -418.0239308045 steps=  319 RMS= 0.86447E-03 Markov E=    -418.0239118     t=   826997.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     204301 E=     -402.3396459054 steps=  468 RMS= 0.98079E-03 Markov E=    -418.0239308     t=   826999.3
Qu     204302 E=     -418.0239281783 steps=  332 RMS= 0.69313E-03 Markov E=    -418.0239308     t=   827000.2
Qu     204303 E=     -417.3045472359 steps=  355 RMS= 0.91311E-03 Markov E=    -418.0239282     t=   827001.3
Qu     204304 E=     -409.9585285543 steps=  643 RMS= 0.99353E-03 Markov E=    -417.3045472     t=   827003.8
Qu     204305 E=     -417.3045550115 steps=  310 RMS= 0.80685E-03 Markov E=    -417.3045472     t=   827004.6
Qu     204306 E=     -417.3045659337 steps=  663 RMS= 0.87088E-03 Markov E=    -417.3045550     t=   827007.2
Qu     204307 E=     -417.3045208684 steps=  348 RMS= 0.98987E-03 Markov E=    -417.3045659     t=   827008.2
Qu     204308 E=     -396.8058668291 steps=  679 RMS= 0.92185E-03 Markov E=    -417.3045209     t=   827010.9
Qu     204309 E=     -417.3045594185 steps=  365 RMS= 0.78838E-03 Markov E=    -417.3045209     t=   827011.9
Qu     204310 E=     -416.7208032451 steps=  400 RMS= 0.76660E-03 Markov E=    -417.3045594     t=   827013.1
Qu     204311 E=     -411.9961447765 steps=  397 RMS= 0.94164E-03 Markov E=    -417.3045594     t=   827014.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204312  did not converge
Qu     204312 E=   971013.9027785115 steps= 9723 RMS= 0.14239     Markov E=    -417.3045594     t=   827068.0
Qu     204313 E=     -406.8687679580 steps=  560 RMS= 0.89156E-03 Markov E=    -417.3045594     t=   827070.1
Qu     204314 E=     -417.3045587496 steps=  466 RMS= 0.96765E-03 Markov E=    -417.3045594     t=   827071.6
Qu     204315 E=     -417.3045524711 steps=  291 RMS= 0.95541E-03 Markov E=    -417.3045587     t=   827072.4
Qu     204316 E=     -417.3045466724 steps=  283 RMS= 0.92883E-03 Markov E=    -417.3045525     t=   827073.1
Qu     204317 E=     -398.6301900682 steps=  655 RMS= 0.75656E-03 Markov E=    -417.3045467     t=   827075.7
Qu     204318 E=     -392.4449821688 steps=  742 RMS= 0.75662E-03 Markov E=    -417.3045467     t=   827078.7
Qu     204319 E=     -411.9961200087 steps=  441 RMS= 0.97142E-03 Markov E=    -417.3045467     t=   827080.1
Qu     204320 E=     -409.8091711910 steps=  655 RMS= 0.76778E-03 Markov E=    -417.3045467     t=   827082.6
Qu     204321 E=     -411.6254528847 steps=  469 RMS= 0.90321E-03 Markov E=    -417.3045467     t=   827084.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204322  did not converge
Qu     204322 E=   418335.7384932450 steps= 6174 RMS= 0.19698E-02 Markov E=    -417.3045467     t=   827118.2
Qu     204323 E=     -419.9313536971 steps=  388 RMS= 0.80902E-03 Markov E=    -417.3045467     t=   827119.3
Qu     204324 E=     -419.9313316679 steps=  302 RMS= 0.94560E-03 Markov E=    -419.9313537     t=   827120.1
Qu     204325 E=     -419.9313505992 steps=  311 RMS= 0.79018E-03 Markov E=    -419.9313317     t=   827121.0
Qu     204326 E=     -419.9313552418 steps=  331 RMS= 0.89694E-03 Markov E=    -419.9313506     t=   827121.9
Qu     204327 E=     3260.3218649535 steps=  630 RMS= 0.95132E-03 Markov E=    -419.9313552     t=   827124.3
Qu     204328 E=     -416.6029893512 steps=  430 RMS= 0.91590E-03 Markov E=    -419.9313552     t=   827125.6
Qu     204329 E=     2077.4035157078 steps=  582 RMS= 0.90474E-03 Markov E=    -416.6029894     t=   827127.8
Qu     204330 E=     -419.9313588222 steps=  510 RMS= 0.82671E-03 Markov E=    -416.6029894     t=   827129.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204331  did not converge
Qu     204331 E=   557861.6006562413 steps= 4181 RMS= 0.10524E-01 Markov E=    -419.9313588     t=   827152.0
Qu     204332 E=     -412.7984166706 steps=  370 RMS= 0.90871E-03 Markov E=    -419.9313588     t=   827153.0
Qu     204333 E=     -418.5135117902 steps=  368 RMS= 0.92335E-03 Markov E=    -419.9313588     t=   827154.1
Qu     204334 E=     -418.5135144222 steps=  350 RMS= 0.94511E-03 Markov E=    -418.5135118     t=   827155.1
Qu     204335 E=     -400.5594867618 steps=  680 RMS= 0.89582E-03 Markov E=    -418.5135144     t=   827157.7
Qu     204336 E=     -409.9341890312 steps=  402 RMS= 0.92553E-03 Markov E=    -418.5135144     t=   827158.9
Qu     204337 E=     -418.5135279902 steps=  677 RMS= 0.80449E-03 Markov E=    -418.5135144     t=   827161.6
Qu     204338 E=     -415.8978180328 steps=  445 RMS= 0.84413E-03 Markov E=    -418.5135280     t=   827163.0
Qu     204339 E=     -404.6341056967 steps=  705 RMS= 0.93122E-03 Markov E=    -418.5135280     t=   827165.8
Qu     204340 E=     -411.5503618299 steps=  488 RMS= 0.86042E-03 Markov E=    -418.5135280     t=   827167.4
Qu     204341 E=     -418.5135216071 steps=  405 RMS= 0.91033E-03 Markov E=    -418.5135280     t=   827168.7
Qu     204342 E=     -418.5135342093 steps=  620 RMS= 0.81340E-03 Markov E=    -418.5135216     t=   827171.0
Qu     204343 E=     -418.5135155639 steps=  369 RMS= 0.88098E-03 Markov E=    -418.5135342     t=   827172.1
Qu     204344 E=     -418.5135222813 steps=  377 RMS= 0.92486E-03 Markov E=    -418.5135156     t=   827173.2
Qu     204345 E=     -404.2746571827 steps=  642 RMS= 0.99466E-03 Markov E=    -418.5135223     t=   827175.6
Qu     204346 E=     -401.3530218129 steps=  788 RMS= 0.85488E-03 Markov E=    -418.5135223     t=   827178.8
Qu     204347 E=     -418.5191110149 steps=  816 RMS= 0.79764E-03 Markov E=    -418.5135223     t=   827182.2
Qu     204348 E=     2069.6022707452 steps=  632 RMS= 0.85063E-03 Markov E=    -418.5191110     t=   827184.6
Qu     204349 E=     -407.3882028147 steps=  523 RMS= 0.77285E-03 Markov E=    -418.5191110     t=   827186.5
Qu     204350 E=     -418.5135197967 steps=  300 RMS= 0.90669E-03 Markov E=    -418.5191110     t=   827187.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     204351 E=     3260.2759200599 steps=  729 RMS= 0.57457E-03 Markov E=    -418.5135198     t=   827190.2
Qu     204352 E=     -397.3734006406 steps=  681 RMS= 0.93075E-03 Markov E=    -418.5135198     t=   827192.8
Qu     204353 E=     -388.9198776272 steps=  630 RMS= 0.91483E-03 Markov E=    -418.5135198     t=   827195.2
Qu     204354 E=     -392.9206041422 steps=  559 RMS= 0.96629E-03 Markov E=    -418.5135198     t=   827197.1
Qu     204355 E=     -413.0180644964 steps=  458 RMS= 0.91776E-03 Markov E=    -418.5135198     t=   827198.6
Qu     204356 E=     -418.5135098562 steps=  329 RMS= 0.70749E-03 Markov E=    -418.5135198     t=   827199.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204357  did not converge
Qu     204357 E=   403699.6869121478 steps= 5556 RMS= 0.34216E-02 Markov E=    -418.5135099     t=   827229.3
Qu     204358 E=     -418.5135143446 steps=  324 RMS= 0.98880E-03 Markov E=    -418.5135099     t=   827230.1
Qu     204359 E=     -413.8377956231 steps=  378 RMS= 0.70970E-03 Markov E=    -418.5135143     t=   827231.2
Qu     204360 E=     -418.5135257424 steps=  537 RMS= 0.93458E-03 Markov E=    -418.5135143     t=   827233.1
Qu     204361 E=     -413.0181128761 steps=  503 RMS= 0.81506E-03 Markov E=    -418.5135257     t=   827234.8
Qu     204362 E=     -412.6830629070 steps=  559 RMS= 0.97885E-03 Markov E=    -418.5135257     t=   827236.9
Qu     204363 E=     -418.5135055561 steps=  302 RMS= 0.96829E-03 Markov E=    -418.5135257     t=   827237.7
Qu     204364 E=     -418.5135230947 steps=  368 RMS= 0.87321E-03 Markov E=    -418.5135056     t=   827238.7
Qu     204365 E=     -418.5135196874 steps=  337 RMS= 0.90953E-03 Markov E=    -418.5135231     t=   827239.6
Qu     204366 E=     -412.6874154841 steps=  574 RMS= 0.88042E-03 Markov E=    -418.5135197     t=   827241.7
Qu     204367 E=     -411.2963350103 steps=  505 RMS= 0.54452E-03 Markov E=    -418.5135197     t=   827243.4
Qu     204368 E=     -414.3133084984 steps=  324 RMS= 0.85185E-03 Markov E=    -418.5135197     t=   827244.3
Qu     204369 E=     -413.0181128477 steps=  567 RMS= 0.94754E-03 Markov E=    -418.5135197     t=   827246.3
Qu     204370 E=     -412.6830657046 steps=  558 RMS= 0.74311E-03 Markov E=    -418.5135197     t=   827248.3
Qu     204371 E=     -411.7765860944 steps=  447 RMS= 0.83946E-03 Markov E=    -418.5135197     t=   827249.8
Qu     204372 E=     -418.5135323129 steps=  715 RMS= 0.90434E-03 Markov E=    -418.5135197     t=   827252.6
Qu     204373 E=     2097.4260063406 steps=  768 RMS= 0.84043E-03 Markov E=    -418.5135323     t=   827255.7
Qu     204374 E=     -411.7765727841 steps=  368 RMS= 0.85652E-03 Markov E=    -418.5135323     t=   827256.8
Qu     204375 E=     2083.6121838425 steps=  714 RMS= 0.82031E-03 Markov E=    -418.5135323     t=   827259.6
Qu     204376 E=     2090.6735399968 steps=  612 RMS= 0.96156E-03 Markov E=    -418.5135323     t=   827261.9
Qu     204377 E=     -418.5135187021 steps=  334 RMS= 0.94631E-03 Markov E=    -418.5135323     t=   827262.8
Qu     204378 E=     -409.2586855309 steps=  583 RMS= 0.77906E-03 Markov E=    -418.5135187     t=   827264.9
Qu     204379 E=     -418.5135242488 steps=  366 RMS= 0.92163E-03 Markov E=    -418.5135187     t=   827265.9
Qu     204380 E=     -395.7121428263 steps=  509 RMS= 0.97383E-03 Markov E=    -418.5135242     t=   827267.7
WARNING - Quench  204381  did not converge
Qu     204381 E=  1038053.8855435140 steps=10000 RMS=  1.6645     Markov E=    -418.5135242     t=   827322.3
Qu     204382 E=     -414.3133876643 steps=  398 RMS= 0.98627E-03 Markov E=    -418.5135242     t=   827323.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204383  did not converge
Qu     204383 E=   564360.0498258621 steps= 4467 RMS= 0.29464E-01 Markov E=    -418.5135242     t=   827347.6
Qu     204384 E=     -411.9912579693 steps=  495 RMS= 0.99659E-03 Markov E=    -418.5135242     t=   827349.3
Qu     204385 E=     -376.6863053185 steps=  832 RMS= 0.79226E-03 Markov E=    -418.5135242     t=   827352.7
Qu     204386 E=     -418.5135151644 steps=  389 RMS= 0.99522E-03 Markov E=    -418.5135242     t=   827353.9
Qu     204387 E=     -408.5769805269 steps=  705 RMS= 0.94817E-03 Markov E=    -418.5135152     t=   827356.6
Qu     204388 E=     -418.5135256204 steps=  448 RMS= 0.88141E-03 Markov E=    -418.5135152     t=   827358.0
Qu     204389 E=     -412.7028558982 steps=  583 RMS= 0.95694E-03 Markov E=    -418.5135256     t=   827360.1
Qu     204390 E=     -404.9543250528 steps=  735 RMS= 0.50924E-03 Markov E=    -418.5135256     t=   827363.1
Qu     204391 E=     -405.9447816739 steps=  684 RMS= 0.98605E-03 Markov E=    -418.5135256     t=   827365.7
Qu     204392 E=     -418.5135354828 steps=  589 RMS= 0.93700E-03 Markov E=    -418.5135256     t=   827367.9
Qu     204393 E=     -418.5135017987 steps=  318 RMS= 0.98592E-03 Markov E=    -418.5135355     t=   827368.8
Qu     204394 E=     -414.1560564851 steps=  356 RMS= 0.78397E-03 Markov E=    -418.5135018     t=   827369.8
Qu     204395 E=     -382.7868740006 steps=  651 RMS= 0.91173E-03 Markov E=    -418.5135018     t=   827372.2
Qu     204396 E=     -412.7020920042 steps=  655 RMS= 0.82238E-03 Markov E=    -418.5135018     t=   827374.7
Qu     204397 E=     -409.6038205183 steps=  608 RMS= 0.88303E-03 Markov E=    -418.5135018     t=   827377.0
Qu     204398 E=     -418.5135255381 steps=  448 RMS= 0.90825E-03 Markov E=    -418.5135018     t=   827378.4
Qu     204399 E=     -412.5314408623 steps=  776 RMS= 0.95238E-03 Markov E=    -418.5135255     t=   827381.5
Qu     204400 E=     -418.5135279945 steps=  651 RMS= 0.85638E-03 Markov E=    -418.5135255     t=   827384.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     204401 E=     -406.7493816728 steps=  450 RMS= 0.93322E-03 Markov E=    -418.5135280     t=   827385.5
Qu     204402 E=     -413.0180977060 steps=  430 RMS= 0.78263E-03 Markov E=    -418.5135280     t=   827386.8
Qu     204403 E=     -418.5135146691 steps=  312 RMS= 0.96287E-03 Markov E=    -418.5135280     t=   827387.7
Qu     204404 E=     -415.3340200662 steps=  569 RMS= 0.97409E-03 Markov E=    -418.5135147     t=   827389.7
Qu     204405 E=     -418.5134571914 steps=  311 RMS= 0.92761E-03 Markov E=    -418.5135147     t=   827390.5
Qu     204406 E=     -418.5135388254 steps= 1061 RMS= 0.92164E-03 Markov E=    -418.5134572     t=   827395.2
Qu     204407 E=     -416.2852567607 steps=  373 RMS= 0.87316E-03 Markov E=    -418.5135388     t=   827396.3
Qu     204408 E=     -395.3042344649 steps=  867 RMS= 0.98746E-03 Markov E=    -418.5135388     t=   827399.9
Qu     204409 E=     -407.8145494334 steps=  449 RMS= 0.98349E-03 Markov E=    -418.5135388     t=   827401.3
Qu     204410 E=     -418.5135133630 steps=  466 RMS= 0.92491E-03 Markov E=    -418.5135388     t=   827402.8
Qu     204411 E=     -415.3346026200 steps=  504 RMS= 0.80973E-03 Markov E=    -418.5135134     t=   827404.5
Qu     204412 E=     -415.3345549008 steps=  366 RMS= 0.91164E-03 Markov E=    -415.3346026     t=   827405.6
Qu     204413 E=     -407.1548969063 steps=  387 RMS= 0.99908E-03 Markov E=    -415.3345549     t=   827406.7
Qu     204414 E=     -395.5136515522 steps=  477 RMS= 0.99551E-03 Markov E=    -415.3345549     t=   827408.3
Qu     204415 E=     -415.3344792479 steps=  335 RMS= 0.95296E-03 Markov E=    -415.3345549     t=   827409.2
Qu     204416 E=     -418.5135051306 steps=  374 RMS= 0.92922E-03 Markov E=    -415.3344792     t=   827410.3
Qu     204417 E=     -397.5692457051 steps=  765 RMS= 0.74892E-03 Markov E=    -418.5135051     t=   827413.3
Qu     204418 E=     -418.5135056947 steps=  332 RMS= 0.91590E-03 Markov E=    -418.5135051     t=   827414.2
Qu     204419 E=     -413.0181089754 steps=  538 RMS= 0.81327E-03 Markov E=    -418.5135057     t=   827416.1
Qu     204420 E=     -418.5135151294 steps=  452 RMS= 0.84854E-03 Markov E=    -418.5135057     t=   827417.5
Qu     204421 E=     -418.5135375905 steps=  684 RMS= 0.72041E-03 Markov E=    -418.5135151     t=   827420.3
Qu     204422 E=     -413.0181037727 steps=  454 RMS= 0.59460E-03 Markov E=    -418.5135376     t=   827421.7
Qu     204423 E=     -418.5135215945 steps=  363 RMS= 0.90711E-03 Markov E=    -418.5135376     t=   827422.7
Qu     204424 E=     -413.0180586235 steps=  453 RMS= 0.93087E-03 Markov E=    -418.5135216     t=   827424.2
Qu     204425 E=     -418.5079394755 steps=  378 RMS= 0.98048E-03 Markov E=    -418.5135216     t=   827425.3
Qu     204426 E=     -419.9313252280 steps=  366 RMS= 0.87537E-03 Markov E=    -418.5079395     t=   827426.4
Qu     204427 E=     -416.6029773217 steps=  479 RMS= 0.82519E-03 Markov E=    -419.9313252     t=   827428.0
Qu     204428 E=     -419.9318269859 steps=  551 RMS= 0.90707E-03 Markov E=    -419.9313252     t=   827429.9
Qu     204429 E=     -418.5135303315 steps=  403 RMS= 0.74308E-03 Markov E=    -419.9318270     t=   827431.1
Qu     204430 E=     -419.9313428837 steps=  411 RMS= 0.91002E-03 Markov E=    -419.9318270     t=   827432.4
Qu     204431 E=     -408.7053625046 steps=  637 RMS= 0.81736E-03 Markov E=    -419.9313429     t=   827434.9
Qu     204432 E=     -397.7574524761 steps=  752 RMS= 0.96423E-03 Markov E=    -419.9313429     t=   827437.9
Qu     204433 E=     -416.6029563165 steps=  439 RMS= 0.96683E-03 Markov E=    -419.9313429     t=   827439.3
Qu     204434 E=     -419.9313482793 steps=  352 RMS= 0.93927E-03 Markov E=    -419.9313429     t=   827440.3
Qu     204435 E=     -419.9313172950 steps=  304 RMS= 0.91440E-03 Markov E=    -419.9313483     t=   827441.1
Qu     204436 E=     -395.7042631145 steps=  419 RMS= 0.98143E-03 Markov E=    -419.9313173     t=   827442.4
Qu     204437 E=     -419.9313507848 steps=  317 RMS= 0.80037E-03 Markov E=    -419.9313173     t=   827443.3
Qu     204438 E=     -408.2383720035 steps=  345 RMS= 0.78626E-03 Markov E=    -419.9313508     t=   827444.3
Qu     204439 E=     -419.9313458698 steps=  356 RMS= 0.78189E-03 Markov E=    -419.9313508     t=   827445.3
Qu     204440 E=     -397.1504824825 steps=  515 RMS= 0.97619E-03 Markov E=    -419.9313459     t=   827447.0
Qu     204441 E=     2970.6005798297 steps=  834 RMS= 0.91546E-03 Markov E=    -419.9313459     t=   827450.5
Qu     204442 E=     -416.1016154433 steps=  417 RMS= 0.90008E-03 Markov E=    -419.9313459     t=   827451.8
Qu     204443 E=     -419.9313446020 steps=  346 RMS= 0.81396E-03 Markov E=    -419.9313459     t=   827452.8
Qu     204444 E=     -410.4471711194 steps=  439 RMS= 0.96167E-03 Markov E=    -419.9313446     t=   827454.2
Qu     204445 E=     -409.4758911730 steps=  491 RMS= 0.84238E-03 Markov E=    -419.9313446     t=   827455.8
Qu     204446 E=     -411.9961411416 steps=  437 RMS= 0.96421E-03 Markov E=    -419.9313446     t=   827457.1
Qu     204447 E=     2083.8855400761 steps=  646 RMS= 0.96717E-03 Markov E=    -419.9313446     t=   827459.7
Qu     204448 E=     -416.8739382937 steps=  483 RMS= 0.98711E-03 Markov E=    -419.9313446     t=   827461.3
Qu     204449 E=     -415.6312971502 steps=  404 RMS= 0.97201E-03 Markov E=    -419.9313446     t=   827462.6
Qu     204450 E=     -415.6404541387 steps=  529 RMS= 0.74815E-03 Markov E=    -419.9313446     t=   827464.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     204451 E=     -419.9313381147 steps=  344 RMS= 0.99625E-03 Markov E=    -419.9313446     t=   827465.4
Qu     204452 E=     -401.6884356998 steps=  684 RMS= 0.97407E-03 Markov E=    -419.9313381     t=   827468.1
Qu     204453 E=     -406.8681098567 steps=  487 RMS= 0.85754E-03 Markov E=    -419.9313381     t=   827469.7
Qu     204454 E=     -419.9313486792 steps=  361 RMS= 0.92576E-03 Markov E=    -419.9313381     t=   827470.8
Qu     204455 E=     -416.8739384881 steps=  362 RMS= 0.88875E-03 Markov E=    -419.9313487     t=   827471.8
Qu     204456 E=     -416.6029772308 steps=  399 RMS= 0.89393E-03 Markov E=    -419.9313487     t=   827473.0
Qu     204457 E=     -419.9313395591 steps=  287 RMS= 0.96688E-03 Markov E=    -419.9313487     t=   827473.8
Qu     204458 E=     -415.3570515538 steps=  875 RMS= 0.99746E-03 Markov E=    -419.9313396     t=   827477.5
Qu     204459 E=     -416.8739446749 steps=  420 RMS= 0.83201E-03 Markov E=    -419.9313396     t=   827478.8
Qu     204460 E=     -408.2255707580 steps=  414 RMS= 0.95187E-03 Markov E=    -419.9313396     t=   827480.0
Qu     204461 E=     -419.9313494749 steps=  450 RMS= 0.90136E-03 Markov E=    -419.9313396     t=   827481.4
Qu     204462 E=     -419.9313477065 steps=  379 RMS= 0.84843E-03 Markov E=    -419.9313495     t=   827482.5
Qu     204463 E=     -399.3736660461 steps=  686 RMS= 0.77107E-03 Markov E=    -419.9313477     t=   827485.3
Qu     204464 E=     -417.7509639953 steps=  491 RMS= 0.96255E-03 Markov E=    -419.9313477     t=   827486.9
Qu     204465 E=     -419.9313464069 steps=  354 RMS= 0.89097E-03 Markov E=    -419.9313477     t=   827487.9
Qu     204466 E=     2071.5731304243 steps=  913 RMS= 0.62087E-03 Markov E=    -419.9313464     t=   827491.8
Qu     204467 E=     -419.9313249804 steps=  307 RMS= 0.94624E-03 Markov E=    -419.9313464     t=   827492.6
Qu     204468 E=     -419.9313593743 steps=  375 RMS= 0.69733E-03 Markov E=    -419.9313250     t=   827493.7
Qu     204469 E=     -412.8142722028 steps=  381 RMS= 0.96800E-03 Markov E=    -419.9313594     t=   827494.8
Qu     204470 E=     -416.6029771935 steps=  357 RMS= 0.94276E-03 Markov E=    -419.9313594     t=   827495.8
Qu     204471 E=     -416.8588167534 steps=  595 RMS= 0.99696E-03 Markov E=    -419.9313594     t=   827498.0
Qu     204472 E=     -408.2383879494 steps=  503 RMS= 0.99907E-03 Markov E=    -419.9313594     t=   827499.7
Qu     204473 E=     -419.9313382990 steps=  282 RMS= 0.95837E-03 Markov E=    -419.9313594     t=   827500.4
Qu     204474 E=     -406.3872798895 steps=  610 RMS= 0.92943E-03 Markov E=    -419.9313383     t=   827502.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204475  did not converge
Qu     204475 E=  1032242.9806538800 steps= 9833 RMS= 0.15235E-01 Markov E=    -419.9313383     t=   827557.2
Qu     204476 E=     -411.6254533366 steps=  393 RMS= 0.85144E-03 Markov E=    -419.9313383     t=   827558.3
Qu     204477 E=     -419.9313414821 steps=  365 RMS= 0.76408E-03 Markov E=    -419.9313383     t=   827559.4
Qu     204478 E=     -416.8739493085 steps=  390 RMS= 0.96065E-03 Markov E=    -419.9313415     t=   827560.5
Qu     204479 E=     -403.5667785962 steps=  468 RMS= 0.89522E-03 Markov E=    -419.9313415     t=   827562.0
Qu     204480 E=     -408.2383546945 steps=  380 RMS= 0.80015E-03 Markov E=    -419.9313415     t=   827563.1
Qu     204481 E=     -412.4217291660 steps=  510 RMS= 0.92906E-03 Markov E=    -419.9313415     t=   827564.9
Qu     204482 E=     -419.9313519170 steps=  319 RMS= 0.92689E-03 Markov E=    -419.9313415     t=   827565.8
Qu     204483 E=     -419.9313544519 steps=  349 RMS= 0.65586E-03 Markov E=    -419.9313519     t=   827566.8
Qu     204484 E=     -416.8739497091 steps=  447 RMS= 0.95504E-03 Markov E=    -419.9313545     t=   827568.2
Qu     204485 E=     -416.6029760101 steps=  469 RMS= 0.82645E-03 Markov E=    -419.9313545     t=   827569.8
Qu     204486 E=     -419.9313527920 steps=  296 RMS= 0.93078E-03 Markov E=    -419.9313545     t=   827570.5
Qu     204487 E=     -419.9313451105 steps=  376 RMS= 0.97815E-03 Markov E=    -419.9313528     t=   827571.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204488  did not converge
Qu     204488 E=   563061.3894928674 steps= 5169 RMS= 0.93574E-02 Markov E=    -419.9313451     t=   827599.8
Qu     204489 E=     -416.8739491453 steps=  401 RMS= 0.86241E-03 Markov E=    -419.9313451     t=   827601.1
Qu     204490 E=     -419.9313359504 steps=  306 RMS= 0.87431E-03 Markov E=    -419.9313451     t=   827601.9
Qu     204491 E=     -415.6286728168 steps=  455 RMS= 0.99764E-03 Markov E=    -419.9313360     t=   827603.3
Qu     204492 E=     -417.7727525866 steps=  408 RMS= 0.92366E-03 Markov E=    -419.9313360     t=   827604.6
Qu     204493 E=     -399.0811196750 steps=  404 RMS= 0.94883E-03 Markov E=    -419.9313360     t=   827605.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204494  did not converge
Qu     204494 E=   161526.6462884077 steps= 3988 RMS= 0.21934E-01 Markov E=    -419.9313360     t=   827627.3
Qu     204495 E=     -419.9313551655 steps=  317 RMS= 0.97146E-03 Markov E=    -419.9313360     t=   827628.2
Qu     204496 E=     -408.2383791591 steps=  435 RMS= 0.90822E-03 Markov E=    -419.9313552     t=   827629.6
Qu     204497 E=     -419.9313403721 steps=  312 RMS= 0.94508E-03 Markov E=    -419.9313552     t=   827630.4
Qu     204498 E=     -419.9313464128 steps=  353 RMS= 0.97139E-03 Markov E=    -419.9313404     t=   827631.4
Qu     204499 E=     -399.2961009412 steps=  582 RMS= 0.93526E-03 Markov E=    -419.9313464     t=   827633.6
Qu     204500 E=     -415.6315378813 steps=  404 RMS= 0.83068E-03 Markov E=    -419.9313464     t=   827634.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     204501 E=     -391.0510106706 steps=  598 RMS= 0.88928E-03 Markov E=    -419.9313464     t=   827637.1
Qu     204502 E=     -419.9313454419 steps=  323 RMS= 0.97211E-03 Markov E=    -419.9313464     t=   827637.9
Qu     204503 E=     -417.7509634796 steps=  381 RMS= 0.87856E-03 Markov E=    -419.9313454     t=   827639.1
Qu     204504 E=     -414.9873890221 steps=  540 RMS= 0.86818E-03 Markov E=    -419.9313454     t=   827641.0
Qu     204505 E=     -412.7548488358 steps=  409 RMS= 0.93757E-03 Markov E=    -419.9313454     t=   827642.3
Qu     204506 E=     -411.6254499716 steps=  429 RMS= 0.67167E-03 Markov E=    -419.9313454     t=   827643.7
Qu     204507 E=     -416.8739467143 steps=  519 RMS= 0.94529E-03 Markov E=    -419.9313454     t=   827645.5
Qu     204508 E=     -419.9313454335 steps=  334 RMS= 0.85689E-03 Markov E=    -419.9313454     t=   827646.4
Qu     204509 E=     -411.6254271291 steps=  494 RMS= 0.96098E-03 Markov E=    -419.9313454     t=   827648.1
Qu     204510 E=     -416.6029643126 steps=  396 RMS= 0.99657E-03 Markov E=    -419.9313454     t=   827649.3
Qu     204511 E=     -416.6029602190 steps=  387 RMS= 0.84428E-03 Markov E=    -419.9313454     t=   827650.4
Qu     204512 E=     -419.9313497905 steps=  297 RMS= 0.84347E-03 Markov E=    -419.9313454     t=   827651.2
Qu     204513 E=     -413.7913880230 steps=  478 RMS= 0.95170E-03 Markov E=    -419.9313498     t=   827652.8
Qu     204514 E=     -411.7297237688 steps=  979 RMS= 0.78651E-03 Markov E=    -419.9313498     t=   827657.1
Qu     204515 E=     -415.5235780677 steps=  419 RMS= 0.90006E-03 Markov E=    -419.9313498     t=   827658.4
Qu     204516 E=     -416.8739516780 steps=  503 RMS= 0.81735E-03 Markov E=    -419.9313498     t=   827660.1
Qu     204517 E=     -416.8739432760 steps=  442 RMS= 0.94268E-03 Markov E=    -419.9313498     t=   827661.5
Qu     204518 E=     -415.3415040513 steps=  435 RMS= 0.86540E-03 Markov E=    -416.8739433     t=   827662.8
Qu     204519 E=     -417.7727225329 steps=  377 RMS= 0.77744E-03 Markov E=    -416.8739433     t=   827664.0
Qu     204520 E=     -399.2781406683 steps=  503 RMS= 0.94995E-03 Markov E=    -417.7727225     t=   827665.6
Qu     204521 E=     -398.6026488441 steps=  600 RMS= 0.95509E-03 Markov E=    -417.7727225     t=   827667.8
Qu     204522 E=     -409.2755927968 steps=  523 RMS= 0.96698E-03 Markov E=    -417.7727225     t=   827669.7
Qu     204523 E=     -417.7727532086 steps=  418 RMS= 0.83207E-03 Markov E=    -417.7727225     t=   827671.0
Qu     204524 E=     -416.0174076214 steps=  436 RMS= 0.78301E-03 Markov E=    -417.7727532     t=   827672.3
Qu     204525 E=     -417.1169514625 steps=  443 RMS= 0.92293E-03 Markov E=    -416.0174076     t=   827673.7
Qu     204526 E=     -417.1169451263 steps=  370 RMS= 0.82726E-03 Markov E=    -417.1169515     t=   827674.8
Qu     204527 E=     -401.4088363003 steps=  397 RMS= 0.99869E-03 Markov E=    -417.1169451     t=   827676.0
Qu     204528 E=     -390.0210242170 steps=  574 RMS= 0.99820E-03 Markov E=    -417.1169451     t=   827678.0
Qu     204529 E=   147604.2285498170 steps= 4397 RMS= 0.91118E-03 Markov E=    -417.1169451     t=   827701.1
Qu     204530 E=     -417.1169477454 steps=  470 RMS= 0.96203E-03 Markov E=    -417.1169451     t=   827702.7
Qu     204531 E=     -402.1058073919 steps=  837 RMS= 0.88909E-03 Markov E=    -417.1169477     t=   827706.1
Qu     204532 E=     -417.1169527237 steps=  472 RMS= 0.86218E-03 Markov E=    -417.1169477     t=   827707.7
Qu     204533 E=     -417.1169485553 steps=  464 RMS= 0.88395E-03 Markov E=    -417.1169527     t=   827709.2
Qu     204534 E=     -419.4290869958 steps=  581 RMS= 0.96527E-03 Markov E=    -417.1169486     t=   827711.4
Qu     204535 E=     -410.0789615500 steps=  533 RMS= 0.86769E-03 Markov E=    -419.4290870     t=   827713.3
Qu     204536 E=     -419.4290818132 steps=  424 RMS= 0.99240E-03 Markov E=    -419.4290870     t=   827714.6
Qu     204537 E=     -415.4080878941 steps=  458 RMS= 0.88743E-03 Markov E=    -419.4290818     t=   827716.1
Qu     204538 E=     -414.9255993855 steps=  391 RMS= 0.91909E-03 Markov E=    -419.4290818     t=   827717.3
Qu     204539 E=     -412.5681148822 steps=  383 RMS= 0.92563E-03 Markov E=    -414.9255994     t=   827718.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204540  did not converge
Qu     204540 E=   557941.5351307407 steps= 5220 RMS= 0.21891E-01 Markov E=    -414.9255994     t=   827746.2
Qu     204541 E=     -408.4950449550 steps=  491 RMS= 0.97735E-03 Markov E=    -414.9255994     t=   827747.8
Qu     204542 E=     -399.3742920890 steps=  529 RMS= 0.88976E-03 Markov E=    -414.9255994     t=   827749.6
Qu     204543 E=     -399.4534712463 steps=  502 RMS= 0.98017E-03 Markov E=    -414.9255994     t=   827751.4
Qu     204544 E=     -412.1359472033 steps=  453 RMS= 0.80433E-03 Markov E=    -414.9255994     t=   827752.8
Qu     204545 E=     2088.2723092172 steps=  794 RMS= 0.72996E-03 Markov E=    -414.9255994     t=   827756.1
Qu     204546 E=     -413.2627106254 steps=  403 RMS= 0.90395E-03 Markov E=    -414.9255994     t=   827757.4
Qu     204547 E=     -415.8315984772 steps=  391 RMS= 0.95355E-03 Markov E=    -414.9255994     t=   827758.5
Qu     204548 E=     -415.8316006451 steps=  385 RMS= 0.73310E-03 Markov E=    -415.8315985     t=   827759.7
Qu     204549 E=     -397.5591364998 steps=  768 RMS= 0.96581E-03 Markov E=    -415.8316006     t=   827762.8
Qu     204550 E=     -395.9111930233 steps=  498 RMS= 0.85689E-03 Markov E=    -415.8316006     t=   827764.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     204551 E=     -402.4108182014 steps=  563 RMS= 0.99604E-03 Markov E=    -415.8316006     t=   827766.5
Qu     204552 E=     -415.8316057273 steps=  404 RMS= 0.99220E-03 Markov E=    -415.8316006     t=   827767.7
Qu     204553 E=     -410.2680657589 steps=  556 RMS= 0.89290E-03 Markov E=    -415.8316057     t=   827769.8
Qu     204554 E=     -412.6639427424 steps=  428 RMS= 0.90653E-03 Markov E=    -415.8316057     t=   827771.1
Qu     204555 E=     -412.6639257549 steps=  289 RMS= 0.82255E-03 Markov E=    -412.6639427     t=   827771.9
Qu     204556 E=     -415.1761313861 steps=  440 RMS= 0.96176E-03 Markov E=    -412.6639258     t=   827773.3
Qu     204557 E=     -394.2607070988 steps=  513 RMS= 0.99666E-03 Markov E=    -415.1761314     t=   827775.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204558  did not converge
Qu     204558 E=   145865.3238435729 steps= 4725 RMS= 0.13504E-02 Markov E=    -415.1761314     t=   827799.5
Qu     204559 E=     -414.7251712674 steps= 1323 RMS= 0.99253E-03 Markov E=    -415.1761314     t=   827805.6
Qu     204560 E=     2075.3393881872 steps=  893 RMS= 0.76844E-03 Markov E=    -414.7251713     t=   827809.5
Qu     204561 E=     -398.3438945155 steps=  640 RMS= 0.99451E-03 Markov E=    -414.7251713     t=   827811.8
Qu     204562 E=     -391.9689808385 steps=  900 RMS= 0.79089E-03 Markov E=    -414.7251713     t=   827815.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204563  did not converge
Qu     204563 E=   560418.1317795131 steps= 6185 RMS= 0.29655E-01 Markov E=    -414.7251713     t=   827848.6
Qu     204564 E=     -406.4781585703 steps=  422 RMS= 0.91315E-03 Markov E=    -414.7251713     t=   827849.9
Qu     204565 E=     -413.4915320081 steps=  581 RMS= 0.83126E-03 Markov E=    -414.7251713     t=   827852.1
Qu     204566 E=     -414.6926219883 steps=  564 RMS= 0.84684E-03 Markov E=    -413.4915320     t=   827854.1
Qu     204567 E=     -411.4029887803 steps=  561 RMS= 0.98318E-03 Markov E=    -414.6926220     t=   827856.1
Qu     204568 E=     -401.2627973940 steps=  466 RMS= 0.83022E-03 Markov E=    -414.6926220     t=   827857.6
Qu     204569 E=     -414.6926265836 steps=  740 RMS= 0.97036E-03 Markov E=    -414.6926220     t=   827860.6
Qu     204570 E=     -414.6926187515 steps=  605 RMS= 0.83144E-03 Markov E=    -414.6926266     t=   827862.9
Qu     204571 E=     -395.7073675559 steps=  665 RMS= 0.85569E-03 Markov E=    -414.6926188     t=   827865.4
Qu     204572 E=     -397.4775963784 steps=  410 RMS= 0.95531E-03 Markov E=    -414.6926188     t=   827866.6
Qu     204573 E=     -409.2882612950 steps=  408 RMS= 0.87507E-03 Markov E=    -414.6926188     t=   827867.9
Qu     204574 E=     -414.6926048821 steps=  332 RMS= 0.96012E-03 Markov E=    -414.6926188     t=   827868.8
Qu     204575 E=     -414.6926261346 steps=  402 RMS= 0.87402E-03 Markov E=    -414.6926049     t=   827870.0
Qu     204576 E=     -415.8069495906 steps=  719 RMS= 0.86850E-03 Markov E=    -414.6926261     t=   827872.9
Qu     204577 E=     -415.8054174780 steps=  546 RMS= 0.78623E-03 Markov E=    -415.8069496     t=   827874.9
Qu     204578 E=     -414.6543883441 steps=  360 RMS= 0.90166E-03 Markov E=    -415.8054175     t=   827875.9
Qu     204579 E=     -414.6106441029 steps=  778 RMS= 0.99458E-03 Markov E=    -414.6543883     t=   827879.1
Qu     204580 E=     -414.6147834094 steps=  636 RMS= 0.91006E-03 Markov E=    -414.6106441     t=   827881.6
Qu     204581 E=     -414.6147448844 steps=  396 RMS= 0.97886E-03 Markov E=    -414.6147834     t=   827882.7
Qu     204582 E=     -414.6147361248 steps=  331 RMS= 0.93716E-03 Markov E=    -414.6147449     t=   827883.7
Qu     204583 E=     -410.0658321933 steps=  489 RMS= 0.86759E-03 Markov E=    -414.6147361     t=   827885.3
Qu     204584 E=     -414.6147819314 steps=  380 RMS= 0.93084E-03 Markov E=    -414.6147361     t=   827886.5
Qu     204585 E=     -407.1874819661 steps=  500 RMS= 0.97589E-03 Markov E=    -414.6147819     t=   827888.2
Qu     204586 E=     -414.6147625210 steps=  351 RMS= 0.98454E-03 Markov E=    -414.6147819     t=   827889.2
Qu     204587 E=     -401.3130597010 steps=  668 RMS= 0.94852E-03 Markov E=    -414.6147625     t=   827891.8
Qu     204588 E=     -397.0957275373 steps=  641 RMS= 0.93769E-03 Markov E=    -414.6147625     t=   827894.2
Qu     204589 E=     -405.8114799239 steps=  538 RMS= 0.81095E-03 Markov E=    -414.6147625     t=   827896.1
Qu     204590 E=     -414.6147438863 steps=  602 RMS= 0.98586E-03 Markov E=    -414.6147625     t=   827898.3
Qu     204591 E=     -413.6037908990 steps=  541 RMS= 0.96331E-03 Markov E=    -414.6147439     t=   827900.2
Qu     204592 E=     -412.2875487988 steps=  390 RMS= 0.67313E-03 Markov E=    -413.6037909     t=   827901.4
Qu     204593 E=     -413.6037608627 steps=  297 RMS= 0.96888E-03 Markov E=    -413.6037909     t=   827902.2
Qu     204594 E=     -413.6038041150 steps=  519 RMS= 0.98849E-03 Markov E=    -413.6037609     t=   827904.0
Qu     204595 E=     -402.4676591479 steps=  439 RMS= 0.90431E-03 Markov E=    -413.6038041     t=   827905.3
Qu     204596 E=     -414.6147810272 steps=  503 RMS= 0.87633E-03 Markov E=    -413.6038041     t=   827907.0
Qu     204597 E=     -399.3945639893 steps=  418 RMS= 0.98206E-03 Markov E=    -414.6147810     t=   827908.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204598  did not converge
Qu     204598 E=   147872.9556136967 steps=  186 RMS=  8380.5     Markov E=    -414.6147810     t=   827909.8
LYS  12 in SEG  1 has failed the amide bond check with angle60.016 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     204599 E=     -415.4845763180 steps=  451 RMS= 0.92192E-03 Markov E=    -414.6147810     t=   827911.2
Qu     204600 E=     -398.4501460432 steps=  720 RMS= 0.72495E-03 Markov E=    -415.4845763     t=   827914.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     204601 E=     -410.7988174502 steps=  873 RMS= 0.87962E-03 Markov E=    -415.4845763     t=   827917.9
Qu     204602 E=     -415.4845873036 steps=  481 RMS= 0.92247E-03 Markov E=    -415.4845763     t=   827919.5
Qu     204603 E=     -408.9773988072 steps=  436 RMS= 0.99728E-03 Markov E=    -415.4845873     t=   827920.9
Qu     204604 E=     -408.9598337439 steps=  461 RMS= 0.97970E-03 Markov E=    -415.4845873     t=   827922.4
Qu     204605 E=     -410.9024965116 steps=  775 RMS= 0.94786E-03 Markov E=    -415.4845873     t=   827925.6
Qu     204606 E=     -416.9834347411 steps=  461 RMS= 0.73588E-03 Markov E=    -415.4845873     t=   827927.1
Qu     204607 E=     -415.4845472009 steps=  378 RMS= 0.89900E-03 Markov E=    -416.9834347     t=   827928.2
Qu     204608 E=     -416.9833350239 steps=  722 RMS= 0.95211E-03 Markov E=    -415.4845472     t=   827931.0
Qu     204609 E=     -416.9834326286 steps=  460 RMS= 0.87071E-03 Markov E=    -416.9833350     t=   827932.5
Qu     204610 E=     -406.4679901244 steps=  509 RMS= 0.92270E-03 Markov E=    -416.9834326     t=   827934.2
Qu     204611 E=     -416.9834559467 steps=  663 RMS= 0.95371E-03 Markov E=    -416.9834326     t=   827936.8
Qu     204612 E=     -415.8054140413 steps=  371 RMS= 0.71642E-03 Markov E=    -416.9834559     t=   827937.9
Qu     204613 E=     -415.8053459028 steps=  309 RMS= 0.97100E-03 Markov E=    -415.8054140     t=   827938.7
Qu     204614 E=     -416.9834288306 steps=  377 RMS= 0.97486E-03 Markov E=    -415.8053459     t=   827939.8
Qu     204615 E=     2969.4015978360 steps=  674 RMS= 0.99146E-03 Markov E=    -416.9834288     t=   827942.4
Qu     204616 E=     -412.2113769534 steps=  516 RMS= 0.88482E-03 Markov E=    -416.9834288     t=   827944.2
Qu     204617 E=     -415.8054070826 steps=  540 RMS= 0.95033E-03 Markov E=    -416.9834288     t=   827946.1
Qu     204618 E=     -410.0875128794 steps=  417 RMS= 0.94807E-03 Markov E=    -416.9834288     t=   827947.4
Qu     204619 E=     -416.9834042692 steps=  346 RMS= 0.89275E-03 Markov E=    -416.9834288     t=   827948.4
Qu     204620 E=     -410.0658197676 steps=  478 RMS= 0.99897E-03 Markov E=    -416.9834043     t=   827949.9
Qu     204621 E=     -412.2113704151 steps=  657 RMS= 0.82094E-03 Markov E=    -416.9834043     t=   827952.5
Qu     204622 E=     -414.9595970493 steps=  471 RMS= 0.90954E-03 Markov E=    -416.9834043     t=   827954.0
Qu     204623 E=     -416.6445085935 steps=  529 RMS= 0.80031E-03 Markov E=    -416.9834043     t=   827955.9
Qu     204624 E=     -414.9364601710 steps=  567 RMS= 0.87501E-03 Markov E=    -416.6445086     t=   827958.0
Qu     204625 E=     -414.9365143007 steps=  393 RMS= 0.89077E-03 Markov E=    -414.9364602     t=   827959.2
Qu     204626 E=     -416.6458721305 steps=  718 RMS= 0.87198E-03 Markov E=    -414.9365143     t=   827962.1
Qu     204627 E=     -413.6220844475 steps=  564 RMS= 0.94590E-03 Markov E=    -416.6458721     t=   827964.1
Qu     204628 E=     -416.6443966870 steps=  347 RMS= 0.97612E-03 Markov E=    -416.6458721     t=   827965.1
Qu     204629 E=     -416.6444900774 steps=  366 RMS= 0.96169E-03 Markov E=    -416.6443967     t=   827966.2
Qu     204630 E=     -413.0491468065 steps=  447 RMS= 0.84877E-03 Markov E=    -416.6444901     t=   827967.6
Qu     204631 E=     -415.0296381202 steps=  767 RMS= 0.90146E-03 Markov E=    -416.6444901     t=   827970.7
Qu     204632 E=     -416.6445066035 steps=  476 RMS= 0.57048E-03 Markov E=    -416.6444901     t=   827972.3
Qu     204633 E=     -414.9907187727 steps=  742 RMS= 0.95806E-03 Markov E=    -416.6445066     t=   827975.3
Qu     204634 E=     -413.5592569056 steps=  405 RMS= 0.86964E-03 Markov E=    -414.9907188     t=   827976.5
Qu     204635 E=     -412.3504614931 steps=  387 RMS= 0.87445E-03 Markov E=    -413.5592569     t=   827977.7
Qu     204636 E=     -412.3504646278 steps=  458 RMS= 0.80831E-03 Markov E=    -412.3504615     t=   827979.2
Qu     204637 E=     -413.8782909007 steps=  394 RMS= 0.81613E-03 Markov E=    -412.3504646     t=   827980.4
Qu     204638 E=     -411.7141143139 steps=  805 RMS= 0.97444E-03 Markov E=    -413.8782909     t=   827983.7
Qu     204639 E=     -403.5829575609 steps=  532 RMS= 0.98873E-03 Markov E=    -413.8782909     t=   827985.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204640  did not converge
Qu     204640 E=   413664.7322969115 steps= 9494 RMS= 0.60420E-02 Markov E=    -413.8782909     t=   828037.6
Qu     204641 E=     -413.1515972399 steps=  462 RMS= 0.72112E-03 Markov E=    -413.8782909     t=   828039.1
Qu     204642 E=     -413.8782325317 steps=  354 RMS= 0.98551E-03 Markov E=    -413.8782909     t=   828040.1
WARNING - Quench  204643  did not converge
Qu     204643 E=  1027418.3454945680 steps=10000 RMS= 0.56198     Markov E=    -413.8782325     t=   828094.9
Qu     204644 E=     -417.4826371539 steps=  887 RMS= 0.87332E-03 Markov E=    -413.8782325     t=   828098.6
Qu     204645 E=     -417.1967279835 steps=  425 RMS= 0.77319E-03 Markov E=    -417.4826372     t=   828100.0
Qu     204646 E=     -417.1967250328 steps=  584 RMS= 0.98648E-03 Markov E=    -417.1967280     t=   828102.1
Qu     204647 E=     -410.7656962986 steps=  418 RMS= 0.97889E-03 Markov E=    -417.1967250     t=   828103.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204648  did not converge
Qu     204648 E=   606740.8965937123 steps= 7728 RMS= 0.40563E-01 Markov E=    -417.1967250     t=   828145.7
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     204649 E=     -401.2353884115 steps=  503 RMS= 0.94768E-03 Markov E=    -417.1967250     t=   828147.4
Qu     204650 E=     -420.5541203604 steps=  345 RMS= 0.87874E-03 Markov E=    -417.1967250     t=   828148.4
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     204651 E=     -420.5541213153 steps=  623 RMS= 0.97588E-03 Markov E=    -420.5541204     t=   828150.8
Qu     204652 E=     -414.8849860489 steps=  416 RMS= 0.81982E-03 Markov E=    -420.5541213     t=   828152.0
WARNING - Quench  204653  did not converge
Qu     204653 E=  1064463.4403494350 steps=10000 RMS= 0.87766E-01 Markov E=    -420.5541213     t=   828207.6
Qu     204654 E=     -420.5541006916 steps=  316 RMS= 0.98008E-03 Markov E=    -420.5541213     t=   828208.4
Qu     204655 E=     -420.5541021927 steps=  303 RMS= 0.82705E-03 Markov E=    -420.5541007     t=   828209.3
Qu     204656 E=     -417.1935865060 steps=  422 RMS= 0.94344E-03 Markov E=    -420.5541022     t=   828210.6
WARNING - Quench  204657  did not converge
Qu     204657 E=  1865435.6866157200 steps=10000 RMS= 0.15669     Markov E=    -420.5541022     t=   828266.3
Qu     204658 E=     -407.8819633608 steps=  439 RMS= 0.82594E-03 Markov E=    -420.5541022     t=   828267.7
Qu     204659 E=     -420.5541048113 steps=  353 RMS= 0.97463E-03 Markov E=    -420.5541022     t=   828268.7
Qu     204660 E=     -407.6297241982 steps=  625 RMS= 0.99832E-03 Markov E=    -420.5541048     t=   828271.1
Qu     204661 E=     -418.8830120396 steps=  858 RMS= 0.83373E-03 Markov E=    -420.5541048     t=   828274.8
Qu     204662 E=     -420.5541135256 steps=  424 RMS= 0.93156E-03 Markov E=    -420.5541048     t=   828276.1
Qu     204663 E=     -397.0844644477 steps=  780 RMS= 0.91463E-03 Markov E=    -420.5541135     t=   828279.2
Qu     204664 E=     -414.0662837423 steps=  443 RMS= 0.89335E-03 Markov E=    -420.5541135     t=   828280.6
Qu     204665 E=     -391.4279705987 steps=  391 RMS= 0.88808E-03 Markov E=    -420.5541135     t=   828281.8
Qu     204666 E=     -420.5541218716 steps=  338 RMS= 0.79705E-03 Markov E=    -420.5541135     t=   828282.7
Qu     204667 E=     -417.3156101492 steps=  351 RMS= 0.96558E-03 Markov E=    -420.5541219     t=   828283.7
Qu     204668 E=     -380.4576236729 steps=  603 RMS= 0.90339E-03 Markov E=    -420.5541219     t=   828286.0
Qu     204669 E=     -408.1991281426 steps=  811 RMS= 0.97602E-03 Markov E=    -420.5541219     t=   828289.4
Qu     204670 E=     -414.2472335451 steps=  314 RMS= 0.76064E-03 Markov E=    -420.5541219     t=   828290.3
Qu     204671 E=     -415.2331507398 steps=  900 RMS= 0.91066E-03 Markov E=    -420.5541219     t=   828294.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204672  did not converge
Qu     204672 E=   419886.6814048390 steps= 4872 RMS= 0.21613E-01 Markov E=    -420.5541219     t=   828320.5
Qu     204673 E=     -401.6198774370 steps=  514 RMS= 0.86163E-03 Markov E=    -420.5541219     t=   828322.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204674  did not converge
Qu     204674 E=   600950.5155725789 steps= 6660 RMS= 0.14697E-01 Markov E=    -420.5541219     t=   828358.7
Qu     204675 E=     -417.3882177175 steps=  330 RMS= 0.79453E-03 Markov E=    -420.5541219     t=   828359.6
Qu     204676 E=     -420.5541097962 steps=  459 RMS= 0.96802E-03 Markov E=    -420.5541219     t=   828361.1
Qu     204677 E=     -417.1935972312 steps=  493 RMS= 0.95853E-03 Markov E=    -420.5541098     t=   828362.8
Qu     204678 E=     -420.5541129769 steps=  395 RMS= 0.80542E-03 Markov E=    -420.5541098     t=   828364.0
Qu     204679 E=     -410.3443712295 steps=  402 RMS= 0.91379E-03 Markov E=    -420.5541130     t=   828365.2
Qu     204680 E=     -419.3274383912 steps=  426 RMS= 0.94249E-03 Markov E=    -420.5541130     t=   828366.6
Qu     204681 E=     -413.0368080079 steps=  445 RMS= 0.92693E-03 Markov E=    -419.3274384     t=   828368.0
Qu     204682 E=     -408.8988516161 steps=  773 RMS= 0.81535E-03 Markov E=    -419.3274384     t=   828371.2
Qu     204683 E=     -424.4896430454 steps=  336 RMS= 0.93110E-03 Markov E=    -419.3274384     t=   828372.1
Qu     204684 E=     -385.0095073944 steps=  753 RMS= 0.87376E-03 Markov E=    -424.4896430     t=   828375.2
WARNING - Quench  204685  did not converge
Qu     204685 E=  1031927.9360245940 steps=10000 RMS= 0.24284     Markov E=    -424.4896430     t=   828424.3
Qu     204686 E=     -418.0705781522 steps=  555 RMS= 0.91497E-03 Markov E=    -424.4896430     t=   828426.1
Qu     204687 E=     -411.8540288308 steps=  613 RMS= 0.84572E-03 Markov E=    -424.4896430     t=   828428.1
Qu     204688 E=     -402.0667578145 steps=  554 RMS= 0.77804E-03 Markov E=    -424.4896430     t=   828429.9
Qu     204689 E=     -410.9084210147 steps=  414 RMS= 0.89421E-03 Markov E=    -424.4896430     t=   828431.0
Qu     204690 E=     -419.5602190482 steps=  405 RMS= 0.86828E-03 Markov E=    -424.4896430     t=   828432.2
Qu     204691 E=     -419.5602213301 steps=  385 RMS= 0.97001E-03 Markov E=    -424.4896430     t=   828433.2
Qu     204692 E=     -419.5602305343 steps=  418 RMS= 0.99922E-03 Markov E=    -424.4896430     t=   828434.4
Qu     204693 E=     -402.3005905500 steps=  412 RMS= 0.72387E-03 Markov E=    -424.4896430     t=   828435.5
Qu     204694 E=     -418.9026125654 steps=  463 RMS= 0.72229E-03 Markov E=    -424.4896430     t=   828436.9
Qu     204695 E=     -412.4780246838 steps=  467 RMS= 0.95773E-03 Markov E=    -424.4896430     t=   828438.3
Qu     204696 E=     -412.1821618739 steps=  377 RMS= 0.62406E-03 Markov E=    -424.4896430     t=   828439.3
Qu     204697 E=     -405.4290367359 steps=  763 RMS= 0.90094E-03 Markov E=    -424.4896430     t=   828442.0
Qu     204698 E=     -411.0673916189 steps=  695 RMS= 0.88917E-03 Markov E=    -424.4896430     t=   828444.4
Qu     204699 E=     -418.5782667914 steps=  311 RMS= 0.95902E-03 Markov E=    -424.4896430     t=   828445.2
Qu     204700 E=     -411.0673934606 steps=  471 RMS= 0.93736E-03 Markov E=    -424.4896430     t=   828446.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     204701 E=     -418.5782562307 steps=  288 RMS= 0.98062E-03 Markov E=    -424.4896430     t=   828447.4
Qu     204702 E=     -413.2600845037 steps=  580 RMS= 0.64313E-03 Markov E=    -424.4896430     t=   828449.3
Qu     204703 E=     -408.8721306496 steps=  823 RMS= 0.95836E-03 Markov E=    -424.4896430     t=   828452.3
Qu     204704 E=     -409.1284278413 steps=  481 RMS= 0.99418E-03 Markov E=    -424.4896430     t=   828453.7
Qu     204705 E=     -417.7156365986 steps=  323 RMS= 0.96479E-03 Markov E=    -424.4896430     t=   828454.6
Qu     204706 E=     -416.8938970629 steps=  368 RMS= 0.87107E-03 Markov E=    -424.4896430     t=   828455.5
Qu     204707 E=     -393.4818446667 steps=  597 RMS= 0.89243E-03 Markov E=    -424.4896430     t=   828457.5
Qu     204708 E=     -418.5782582650 steps=  336 RMS= 0.85416E-03 Markov E=    -424.4896430     t=   828458.3
Qu     204709 E=     -419.5602283561 steps=  387 RMS= 0.81206E-03 Markov E=    -424.4896430     t=   828459.4
Qu     204710 E=     -415.1716894555 steps=  728 RMS= 0.94160E-03 Markov E=    -424.4896430     t=   828462.0
Qu     204711 E=     -419.7729054818 steps=  376 RMS= 0.80301E-03 Markov E=    -424.4896430     t=   828463.0
Qu     204712 E=     -424.4896430024 steps=  338 RMS= 0.99969E-03 Markov E=    -424.4896430     t=   828463.9
Qu     204713 E=     -381.6477977137 steps=  924 RMS= 0.88564E-03 Markov E=    -424.4896430     t=   828467.3
Qu     204714 E=     -407.9624749661 steps=  680 RMS= 0.88963E-03 Markov E=    -424.4896430     t=   828469.5
Qu     204715 E=     -411.5665324650 steps=  483 RMS= 0.97437E-03 Markov E=    -424.4896430     t=   828471.0
Qu     204716 E=     -415.6407229587 steps=  355 RMS= 0.84423E-03 Markov E=    -424.4896430     t=   828471.9
Qu     204717 E=     -423.0164235815 steps=  321 RMS= 0.92970E-03 Markov E=    -424.4896430     t=   828472.8
Qu     204718 E=     -423.0164126423 steps=  321 RMS= 0.90991E-03 Markov E=    -423.0164236     t=   828473.6
Qu     204719 E=     -418.8555184614 steps=  451 RMS= 0.89972E-03 Markov E=    -423.0164126     t=   828474.9
Qu     204720 E=     -420.4263269599 steps=  373 RMS= 0.95356E-03 Markov E=    -423.0164126     t=   828475.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204721  did not converge
Qu     204721 E=   555766.7236858621 steps= 7231 RMS= 0.12023E-01 Markov E=    -423.0164126     t=   828508.8
Qu     204722 E=     -419.3274331416 steps=  451 RMS= 0.96113E-03 Markov E=    -423.0164126     t=   828510.1
Qu     204723 E=     -410.9816564426 steps=  921 RMS= 0.52125E-03 Markov E=    -423.0164126     t=   828513.4
Qu     204724 E=     -400.3861631359 steps=  686 RMS= 0.91086E-03 Markov E=    -423.0164126     t=   828515.7
Qu     204725 E=     -412.7892900445 steps=  398 RMS= 0.86524E-03 Markov E=    -423.0164126     t=   828516.8
Qu     204726 E=     -372.4518068464 steps=  612 RMS= 0.87362E-03 Markov E=    -423.0164126     t=   828518.8
Qu     204727 E=     -413.0368124654 steps=  526 RMS= 0.98398E-03 Markov E=    -423.0164126     t=   828520.4
Qu     204728 E=     -396.6977344907 steps=  649 RMS= 0.87238E-03 Markov E=    -423.0164126     t=   828522.6
Qu     204729 E=     -412.1247112099 steps=  481 RMS= 0.71831E-03 Markov E=    -423.0164126     t=   828524.1
Qu     204730 E=     -417.1935781352 steps=  377 RMS= 0.85378E-03 Markov E=    -423.0164126     t=   828525.1
Qu     204731 E=     -416.0053298378 steps=  382 RMS= 0.95840E-03 Markov E=    -423.0164126     t=   828526.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204732  did not converge
Qu     204732 E=  2484283.9669730290 steps= 7898 RMS= 0.62321E-01 Markov E=    -423.0164126     t=   828561.6
Qu     204733 E=     -416.0053520175 steps=  457 RMS= 0.98650E-03 Markov E=    -423.0164126     t=   828562.9
Qu     204734 E=     -404.4877197845 steps=  705 RMS= 0.90513E-03 Markov E=    -423.0164126     t=   828565.3
Qu     204735 E=     -402.6821915654 steps=  501 RMS= 0.88452E-03 Markov E=    -423.0164126     t=   828566.8
Qu     204736 E=     -423.0164269943 steps=  285 RMS= 0.94195E-03 Markov E=    -423.0164126     t=   828567.5
Qu     204737 E=     -407.4939989285 steps=  550 RMS= 0.98951E-03 Markov E=    -423.0164270     t=   828569.3
Qu     204738 E=     -397.6465420250 steps=  687 RMS= 0.92339E-03 Markov E=    -423.0164270     t=   828571.6
Qu     204739 E=     -415.2190103935 steps=  794 RMS= 0.96989E-03 Markov E=    -423.0164270     t=   828574.4
WARNING - Quench  204740  did not converge
Qu     204740 E=  1027415.7004533880 steps=10000 RMS= 0.25304     Markov E=    -423.0164270     t=   828620.9
Qu     204741 E=     -415.2976046984 steps=  341 RMS= 0.67887E-03 Markov E=    -423.0164270     t=   828621.9
Qu     204742 E=     -408.6684583010 steps=  559 RMS= 0.93645E-03 Markov E=    -423.0164270     t=   828623.7
Qu     204743 E=     -418.4483961093 steps=  313 RMS= 0.97550E-03 Markov E=    -423.0164270     t=   828624.5
Qu     204744 E=     -416.3183543252 steps=  386 RMS= 0.96698E-03 Markov E=    -423.0164270     t=   828625.5
Qu     204745 E=     -415.8267117481 steps=  340 RMS= 0.99029E-03 Markov E=    -423.0164270     t=   828626.4
Qu     204746 E=     -416.0049212937 steps=  328 RMS= 0.89767E-03 Markov E=    -423.0164270     t=   828627.2
Qu     204747 E=     -411.5685083472 steps=  327 RMS= 0.98346E-03 Markov E=    -423.0164270     t=   828628.1
Qu     204748 E=     -415.2189855660 steps=  468 RMS= 0.97019E-03 Markov E=    -423.0164270     t=   828629.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204749  did not converge
Qu     204749 E=   555751.9097604984 steps= 7059 RMS= 0.48193E-02 Markov E=    -423.0164270     t=   828661.2
Qu     204750 E=     -398.6288846280 steps=  788 RMS= 0.94621E-03 Markov E=    -423.0164270     t=   828664.0
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     204751 E=     -415.1457004675 steps=  382 RMS= 0.92222E-03 Markov E=    -423.0164270     t=   828665.0
Qu     204752 E=     -418.6287542008 steps=  332 RMS= 0.98439E-03 Markov E=    -423.0164270     t=   828665.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204753  did not converge
Qu     204753 E=   431491.0232598617 steps= 6168 RMS= 0.64917E-02 Markov E=    -423.0164270     t=   828694.2
Qu     204754 E=     -424.4896573301 steps=  296 RMS= 0.86307E-03 Markov E=    -423.0164270     t=   828694.9
Qu     204755 E=     -415.0154744355 steps=  360 RMS= 0.83444E-03 Markov E=    -424.4896573     t=   828695.9
Qu     204756 E=     -418.0705802990 steps=  504 RMS= 0.95759E-03 Markov E=    -424.4896573     t=   828697.4
Qu     204757 E=     -391.6081318429 steps=  761 RMS= 0.89714E-03 Markov E=    -424.4896573     t=   828700.1
Qu     204758 E=     -418.5782666592 steps=  342 RMS= 0.87138E-03 Markov E=    -424.4896573     t=   828701.0
Qu     204759 E=     -418.5782749343 steps=  432 RMS= 0.99075E-03 Markov E=    -418.5782667     t=   828702.2
Qu     204760 E=     -403.9303410128 steps=  499 RMS= 0.94791E-03 Markov E=    -418.5782749     t=   828703.7
Qu     204761 E=     -408.1883607835 steps=  508 RMS= 0.91328E-03 Markov E=    -418.5782749     t=   828705.3
Qu     204762 E=     -405.7131885457 steps=  544 RMS= 0.85741E-03 Markov E=    -418.5782749     t=   828707.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204763  did not converge
Qu     204763 E=  1027404.8171310420 steps= 5566 RMS= 0.12810E-01 Markov E=    -418.5782749     t=   828732.5
Qu     204764 E=     -419.9153804522 steps=  386 RMS= 0.75567E-03 Markov E=    -418.5782749     t=   828733.5
Qu     204765 E=     -419.9153754785 steps=  357 RMS= 0.97207E-03 Markov E=    -419.9153805     t=   828734.5
Qu     204766 E=     -418.2375947301 steps=  791 RMS= 0.61503E-03 Markov E=    -419.9153755     t=   828737.3
Qu     204767 E=     -392.3806381644 steps=  522 RMS= 0.99214E-03 Markov E=    -419.9153755     t=   828738.9
Qu     204768 E=     -419.9153812760 steps=  348 RMS= 0.94173E-03 Markov E=    -419.9153755     t=   828739.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204769  did not converge
Qu     204769 E=   403024.2482660597 steps= 6646 RMS= 0.76526E-02 Markov E=    -419.9153813     t=   828770.3
Qu     204770 E=     -415.7719455917 steps=  317 RMS= 0.90323E-03 Markov E=    -419.9153813     t=   828771.2
Qu     204771 E=     -417.8905396289 steps=  331 RMS= 0.85074E-03 Markov E=    -419.9153813     t=   828772.0
Qu     204772 E=     -419.9153739554 steps=  324 RMS= 0.93601E-03 Markov E=    -419.9153813     t=   828772.8
Qu     204773 E=     -404.2051697743 steps=  847 RMS= 0.96627E-03 Markov E=    -419.9153740     t=   828775.9
Qu     204774 E=     -417.8905418070 steps=  480 RMS= 0.98467E-03 Markov E=    -419.9153740     t=   828777.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204775  did not converge
Qu     204775 E=   414805.8164729681 steps= 6530 RMS= 0.78791E-02 Markov E=    -419.9153740     t=   828807.1
Qu     204776 E=     -419.9153632126 steps=  434 RMS= 0.99877E-03 Markov E=    -419.9153740     t=   828808.3
Qu     204777 E=     -419.9153469792 steps=  289 RMS= 0.99115E-03 Markov E=    -419.9153632     t=   828809.0
Qu     204778 E=     -404.0722728619 steps=  749 RMS= 0.70818E-03 Markov E=    -419.9153470     t=   828811.7
Qu     204779 E=     -419.9153783278 steps=  307 RMS= 0.76425E-03 Markov E=    -419.9153470     t=   828812.4
Qu     204780 E=     -400.6562156378 steps=  479 RMS= 0.99238E-03 Markov E=    -419.9153783     t=   828813.8
Qu     204781 E=     -419.9153836139 steps=  594 RMS= 0.90972E-03 Markov E=    -419.9153783     t=   828815.8
Qu     204782 E=     -419.9153810392 steps=  515 RMS= 0.85843E-03 Markov E=    -419.9153836     t=   828817.4
Qu     204783 E=     -419.9153813858 steps=  402 RMS= 0.91180E-03 Markov E=    -419.9153810     t=   828818.5
Qu     204784 E=     -422.6096712142 steps=  327 RMS= 0.95149E-03 Markov E=    -419.9153814     t=   828819.3
Qu     204785 E=     -419.5601809955 steps=  333 RMS= 0.93918E-03 Markov E=    -422.6096712     t=   828820.2
Qu     204786 E=     -414.5711973187 steps=  289 RMS= 0.96228E-03 Markov E=    -422.6096712     t=   828820.9
Qu     204787 E=     -422.6096679192 steps=  280 RMS= 0.87658E-03 Markov E=    -422.6096712     t=   828821.6
Qu     204788 E=     -416.4660796324 steps=  296 RMS= 0.98823E-03 Markov E=    -422.6096679     t=   828822.3
Qu     204789 E=     -416.4660905545 steps=  311 RMS= 0.91786E-03 Markov E=    -422.6096679     t=   828823.1
Qu     204790 E=     -416.4660947509 steps=  423 RMS= 0.93330E-03 Markov E=    -422.6096679     t=   828824.3
Qu     204791 E=     -419.5602251059 steps=  341 RMS= 0.93861E-03 Markov E=    -422.6096679     t=   828825.2
Qu     204792 E=     -414.8173586796 steps=  606 RMS= 0.97949E-03 Markov E=    -422.6096679     t=   828827.1
Qu     204793 E=     -401.2900814781 steps=  456 RMS= 0.96097E-03 Markov E=    -422.6096679     t=   828828.5
Qu     204794 E=     -422.6096650717 steps=  263 RMS= 0.96174E-03 Markov E=    -422.6096679     t=   828829.1
Qu     204795 E=     -417.5005912396 steps=  394 RMS= 0.86020E-03 Markov E=    -422.6096651     t=   828830.2
Qu     204796 E=     -402.6523431525 steps=  767 RMS= 0.92683E-03 Markov E=    -422.6096651     t=   828832.8
Qu     204797 E=     -414.8990268062 steps=  371 RMS= 0.93059E-03 Markov E=    -422.6096651     t=   828833.8
Qu     204798 E=     -416.4814996115 steps=  296 RMS= 0.98221E-03 Markov E=    -422.6096651     t=   828834.6
Qu     204799 E=     -417.5005892784 steps=  385 RMS= 0.96358E-03 Markov E=    -422.6096651     t=   828835.6
Qu     204800 E=     -402.0119900922 steps=  882 RMS= 0.69813E-03 Markov E=    -422.6096651     t=   828838.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     204801 E=     -417.8905085223 steps=  323 RMS= 0.89524E-03 Markov E=    -422.6096651     t=   828839.8
Qu     204802 E=     -417.1181080935 steps=  577 RMS= 0.93099E-03 Markov E=    -422.6096651     t=   828841.7
Qu     204803 E=     -416.4814816445 steps=  324 RMS= 0.78242E-03 Markov E=    -422.6096651     t=   828842.5
Qu     204804 E=     -419.5602287724 steps=  421 RMS= 0.94317E-03 Markov E=    -422.6096651     t=   828843.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204805  did not converge
Qu     204805 E=  1030190.6845339310 steps= 4146 RMS= 0.12604E-01 Markov E=    -422.6096651     t=   828862.5
Qu     204806 E=     -418.0705779548 steps=  439 RMS= 0.91227E-03 Markov E=    -422.6096651     t=   828863.7
Qu     204807 E=     -414.5712109564 steps=  383 RMS= 0.94177E-03 Markov E=    -422.6096651     t=   828864.8
Qu     204808 E=     -419.5602190802 steps=  408 RMS= 0.99789E-03 Markov E=    -422.6096651     t=   828865.9
Qu     204809 E=     -414.9020587071 steps=  371 RMS= 0.92345E-03 Markov E=    -422.6096651     t=   828866.9
Qu     204810 E=     -416.9346998082 steps=  389 RMS= 0.94669E-03 Markov E=    -422.6096651     t=   828868.0
Qu     204811 E=     -379.1317003352 steps=  717 RMS= 0.57606E-03 Markov E=    -422.6096651     t=   828870.4
Qu     204812 E=     -416.4660968386 steps=  325 RMS= 0.89991E-03 Markov E=    -422.6096651     t=   828871.3
Qu     204813 E=     -414.9020623168 steps=  837 RMS= 0.84812E-03 Markov E=    -422.6096651     t=   828874.3
Qu     204814 E=     -414.9020049295 steps=  369 RMS= 0.87247E-03 Markov E=    -422.6096651     t=   828875.3
Qu     204815 E=     -415.7384243213 steps=  498 RMS= 0.81091E-03 Markov E=    -422.6096651     t=   828876.8
Qu     204816 E=     -416.4660933849 steps=  322 RMS= 0.92474E-03 Markov E=    -422.6096651     t=   828877.6
Qu     204817 E=     -410.5846911830 steps=  468 RMS= 0.92048E-03 Markov E=    -422.6096651     t=   828879.0
Qu     204818 E=     -407.7520522659 steps=  366 RMS= 0.89218E-03 Markov E=    -422.6096651     t=   828880.0
Qu     204819 E=     -416.4661064881 steps=  403 RMS= 0.97804E-03 Markov E=    -422.6096651     t=   828881.1
Qu     204820 E=     -413.2516419250 steps=  749 RMS= 0.76640E-03 Markov E=    -422.6096651     t=   828883.7
Qu     204821 E=     -394.5227544067 steps=  606 RMS= 0.96534E-03 Markov E=    -422.6096651     t=   828885.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204822  did not converge
Qu     204822 E=   413658.0450214514 steps= 6610 RMS= 0.26377E-01 Markov E=    -422.6096651     t=   828915.9
Qu     204823 E=     -413.3521893420 steps=  733 RMS= 0.92753E-03 Markov E=    -422.6096651     t=   828918.5
Qu     204824 E=     -407.2194852496 steps=  663 RMS= 0.99848E-03 Markov E=    -422.6096651     t=   828920.7
Qu     204825 E=     -412.2063821882 steps=  305 RMS= 0.86425E-03 Markov E=    -422.6096651     t=   828921.5
Qu     204826 E=     -407.2195144043 steps=  881 RMS= 0.92717E-03 Markov E=    -422.6096651     t=   828924.7
Qu     204827 E=     -416.4660854217 steps=  343 RMS= 0.92314E-03 Markov E=    -422.6096651     t=   828925.6
Qu     204828 E=     -417.9418075225 steps=  482 RMS= 0.89243E-03 Markov E=    -422.6096651     t=   828927.1
Qu     204829 E=     -405.3499103033 steps=  649 RMS= 0.96983E-03 Markov E=    -422.6096651     t=   828929.3
Qu     204830 E=     -416.4661075190 steps=  484 RMS= 0.91987E-03 Markov E=    -422.6096651     t=   828930.7
Qu     204831 E=     -422.6096688147 steps=  323 RMS= 0.80775E-03 Markov E=    -422.6096651     t=   828931.5
Qu     204832 E=     -407.3817630263 steps=  744 RMS= 0.74771E-03 Markov E=    -422.6096688     t=   828934.2
Qu     204833 E=     -403.9002975045 steps=  551 RMS= 0.58655E-03 Markov E=    -422.6096688     t=   828936.0
Qu     204834 E=     -414.9020646754 steps=  593 RMS= 0.82850E-03 Markov E=    -422.6096688     t=   828937.9
Qu     204835 E=     -407.2195283248 steps=  724 RMS= 0.96908E-03 Markov E=    -422.6096688     t=   828940.4
Qu     204836 E=     -417.1867416326 steps=  354 RMS= 0.94823E-03 Markov E=    -422.6096688     t=   828941.3
Qu     204837 E=     -419.9153808726 steps=  323 RMS= 0.89939E-03 Markov E=    -422.6096688     t=   828942.1
Qu     204838 E=     -419.9153502021 steps=  274 RMS= 0.99497E-03 Markov E=    -419.9153809     t=   828942.8
Qu     204839 E=     -418.8931394969 steps=  371 RMS= 0.93246E-03 Markov E=    -419.9153502     t=   828943.8
Qu     204840 E=     -411.1778109386 steps=  555 RMS= 0.99413E-03 Markov E=    -419.9153502     t=   828945.6
Qu     204841 E=     -402.7475869689 steps=  626 RMS= 0.92348E-03 Markov E=    -419.9153502     t=   828947.7
Qu     204842 E=     -403.9303544381 steps=  592 RMS= 0.93436E-03 Markov E=    -419.9153502     t=   828949.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204843  did not converge
Qu     204843 E=   555761.6031360324 steps= 6936 RMS= 0.93284E-02 Markov E=    -419.9153502     t=   828980.7
Qu     204844 E=     -411.5721073607 steps=  704 RMS= 0.85706E-03 Markov E=    -419.9153502     t=   828983.1
Qu     204845 E=     -419.9153736708 steps=  363 RMS= 0.99124E-03 Markov E=    -419.9153502     t=   828984.1
Qu     204846 E=     -419.9153779479 steps=  359 RMS= 0.98750E-03 Markov E=    -419.9153737     t=   828985.1
Qu     204847 E=     -416.0628880004 steps=  411 RMS= 0.75962E-03 Markov E=    -419.9153779     t=   828986.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204848  did not converge
Qu     204848 E=   403028.0760470726 steps= 5162 RMS= 0.34290E-02 Markov E=    -416.0628880     t=   829010.1
Qu     204849 E=     -414.9691721213 steps=  418 RMS= 0.91776E-03 Markov E=    -416.0628880     t=   829011.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204850  did not converge
Qu     204850 E=  1015551.4074433810 steps= 5192 RMS= 0.14050E-01 Markov E=    -416.0628880     t=   829035.1
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204851  did not converge
Qu     204851 E=   556333.1244605936 steps=  236 RMS=  459.23     Markov E=    -416.0628880     t=   829036.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     204852 E=     -402.6931890636 steps=  853 RMS= 0.69469E-03 Markov E=    -416.0628880     t=   829039.4
Qu     204853 E=     -395.4050182089 steps=  630 RMS= 0.78796E-03 Markov E=    -416.0628880     t=   829041.4
Qu     204854 E=     -410.0228118270 steps=  468 RMS= 0.90326E-03 Markov E=    -416.0628880     t=   829042.8
Qu     204855 E=     -403.2201792478 steps=  717 RMS= 0.68895E-03 Markov E=    -416.0628880     t=   829045.2
Qu     204856 E=     -416.0628884329 steps=  372 RMS= 0.82769E-03 Markov E=    -416.0628880     t=   829046.2
Qu     204857 E=     -418.7822949100 steps=  445 RMS= 0.81015E-03 Markov E=    -416.0628884     t=   829047.5
Qu     204858 E=     -413.1624237383 steps=  450 RMS= 0.92537E-03 Markov E=    -418.7822949     t=   829048.8
Qu     204859 E=     -413.8497210440 steps=  904 RMS= 0.97659E-03 Markov E=    -418.7822949     t=   829052.1
Qu     204860 E=     -416.7784335178 steps=  452 RMS= 0.88306E-03 Markov E=    -418.7822949     t=   829053.5
Qu     204861 E=     -418.7822942564 steps=  343 RMS= 0.86570E-03 Markov E=    -418.7822949     t=   829054.3
Qu     204862 E=     -416.7784374146 steps=  503 RMS= 0.91334E-03 Markov E=    -418.7822943     t=   829055.9
Qu     204863 E=     -389.5987983589 steps=  673 RMS= 0.66769E-03 Markov E=    -418.7822943     t=   829058.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204864  did not converge
Qu     204864 E=  1015551.7858555680 steps= 8356 RMS= 0.82742E-01 Markov E=    -418.7822943     t=   829097.0
Qu     204865 E=     -416.7784327241 steps=  512 RMS= 0.94344E-03 Markov E=    -418.7822943     t=   829098.6
Qu     204866 E=     -416.7784281036 steps=  474 RMS= 0.90533E-03 Markov E=    -416.7784327     t=   829100.0
Qu     204867 E=     -403.9838568039 steps=  458 RMS= 0.92300E-03 Markov E=    -416.7784281     t=   829101.3
Qu     204868 E=     -410.7493000212 steps=  415 RMS= 0.84170E-03 Markov E=    -416.7784281     t=   829102.5
Qu     204869 E=     -417.6345958692 steps=  316 RMS= 0.98442E-03 Markov E=    -416.7784281     t=   829103.3
Qu     204870 E=     -421.4454624610 steps=  348 RMS= 0.95052E-03 Markov E=    -417.6345959     t=   829104.2
Qu     204871 E=     -413.6971784721 steps=  429 RMS= 0.76097E-03 Markov E=    -421.4454625     t=   829105.4
Qu     204872 E=     -415.6500057160 steps=  341 RMS= 0.97276E-03 Markov E=    -421.4454625     t=   829106.3
Qu     204873 E=     -414.1854441050 steps=  487 RMS= 0.76633E-03 Markov E=    -421.4454625     t=   829107.8
Qu     204874 E=     -416.2693092297 steps=  486 RMS= 0.72513E-03 Markov E=    -421.4454625     t=   829109.3
Qu     204875 E=     -410.5602883426 steps=  730 RMS= 0.95130E-03 Markov E=    -421.4454625     t=   829111.8
Qu     204876 E=     -412.0134121135 steps=  370 RMS= 0.91719E-03 Markov E=    -421.4454625     t=   829112.8
Qu     204877 E=     -421.4454659349 steps=  358 RMS= 0.69266E-03 Markov E=    -421.4454625     t=   829113.8
Qu     204878 E=     -415.4267820597 steps=  420 RMS= 0.98990E-03 Markov E=    -421.4454659     t=   829114.9
Qu     204879 E=     -401.6267245451 steps= 1427 RMS= 0.92632E-03 Markov E=    -421.4454659     t=   829120.6
Qu     204880 E=     -416.2692954002 steps=  386 RMS= 0.91279E-03 Markov E=    -421.4454659     t=   829121.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204881  did not converge
Qu     204881 E=   414039.0286508201 steps= 6243 RMS= 0.43600E-01 Markov E=    -421.4454659     t=   829150.3
Qu     204882 E=     -411.0357937838 steps=  452 RMS= 0.70213E-03 Markov E=    -421.4454659     t=   829151.6
Qu     204883 E=     -416.0324599113 steps=  490 RMS= 0.98136E-03 Markov E=    -421.4454659     t=   829153.1
Qu     204884 E=     -389.0492601108 steps=  906 RMS= 0.97053E-03 Markov E=    -421.4454659     t=   829156.4
WARNING - Quench  204885  did not converge
Qu     204885 E=   969666.2944972046 steps=10000 RMS=  7.6731     Markov E=    -421.4454659     t=   829201.6
Qu     204886 E=     -413.7801817573 steps=  300 RMS= 0.79612E-03 Markov E=    -421.4454659     t=   829202.3
Qu     204887 E=     -397.7972281597 steps=  783 RMS= 0.96580E-03 Markov E=    -421.4454659     t=   829205.1
Qu     204888 E=     -410.2428704954 steps=  885 RMS= 0.96346E-03 Markov E=    -421.4454659     t=   829208.4
Qu     204889 E=     -409.5315660682 steps=  693 RMS= 0.81604E-03 Markov E=    -421.4454659     t=   829210.8
Qu     204890 E=     -394.6888587295 steps=  681 RMS= 0.74029E-03 Markov E=    -421.4454659     t=   829213.1
Qu     204891 E=     -421.0092443883 steps=  343 RMS= 0.95255E-03 Markov E=    -421.4454659     t=   829214.0
Qu     204892 E=     -419.4189514507 steps=  329 RMS= 0.89409E-03 Markov E=    -421.0092444     t=   829214.9
Qu     204893 E=     -416.0850027142 steps=  461 RMS= 0.97981E-03 Markov E=    -419.4189515     t=   829216.2
Qu     204894 E=     -419.4189442438 steps=  259 RMS= 0.91051E-03 Markov E=    -419.4189515     t=   829216.8
Qu     204895 E=     -419.4189589432 steps=  370 RMS= 0.85590E-03 Markov E=    -419.4189442     t=   829217.9
Qu     204896 E=     -398.7828851934 steps=  946 RMS= 0.90278E-03 Markov E=    -419.4189589     t=   829221.3
Qu     204897 E=     -419.4189282756 steps=  338 RMS= 0.97877E-03 Markov E=    -419.4189589     t=   829222.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204898  did not converge
Qu     204898 E=  1548737.0294426220 steps= 5742 RMS= 0.70432E-01 Markov E=    -419.4189283     t=   829248.1
Qu     204899 E=     -419.4189283498 steps=  346 RMS= 0.95715E-03 Markov E=    -419.4189283     t=   829249.0
Qu     204900 E=     -416.0849954251 steps=  470 RMS= 0.96870E-03 Markov E=    -419.4189283     t=   829250.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     204901 E=     -408.3510688248 steps=  651 RMS= 0.87328E-03 Markov E=    -419.4189283     t=   829252.7
Qu     204902 E=     -416.1708848729 steps=  441 RMS= 0.87763E-03 Markov E=    -419.4189283     t=   829253.9
Qu     204903 E=     -419.4189546651 steps=  308 RMS= 0.94485E-03 Markov E=    -419.4189283     t=   829254.7
Qu     204904 E=     -412.6517018741 steps=  508 RMS= 0.99857E-03 Markov E=    -419.4189547     t=   829256.3
Qu     204905 E=     -412.7617703243 steps=  311 RMS= 0.93901E-03 Markov E=    -419.4189547     t=   829257.1
Qu     204906 E=     -416.0849762411 steps=  317 RMS= 0.90755E-03 Markov E=    -419.4189547     t=   829257.9
Qu     204907 E=     -397.0679268095 steps=  628 RMS= 0.78251E-03 Markov E=    -416.0849762     t=   829259.9
Qu     204908 E=     -416.7784076159 steps=  368 RMS= 0.89859E-03 Markov E=    -416.0849762     t=   829260.9
Qu     204909 E=     -411.7008717593 steps=  403 RMS= 0.75606E-03 Markov E=    -416.7784076     t=   829262.0
Qu     204910 E=     -416.7784268978 steps=  360 RMS= 0.85501E-03 Markov E=    -416.7784076     t=   829262.9
Qu     204911 E=     -416.7784204249 steps=  283 RMS= 0.99822E-03 Markov E=    -416.7784269     t=   829263.6
Qu     204912 E=     -423.3613769341 steps=  351 RMS= 0.83177E-03 Markov E=    -416.7784204     t=   829264.6
Qu     204913 E=     -398.3921982114 steps=  633 RMS= 0.85487E-03 Markov E=    -423.3613769     t=   829266.6
Qu     204914 E=     -409.4932420196 steps=  614 RMS= 0.79731E-03 Markov E=    -423.3613769     t=   829268.6
Qu     204915 E=     -415.4771151877 steps=  337 RMS= 0.98191E-03 Markov E=    -423.3613769     t=   829269.5
Qu     204916 E=     -423.3613830427 steps=  361 RMS= 0.90350E-03 Markov E=    -423.3613769     t=   829270.5
Qu     204917 E=     -423.3613512072 steps=  614 RMS= 0.98246E-03 Markov E=    -423.3613830     t=   829272.5
Qu     204918 E=     -408.2533773525 steps=  788 RMS= 0.99973E-03 Markov E=    -423.3613512     t=   829275.3
Qu     204919 E=     -417.4291317757 steps=  417 RMS= 0.86382E-03 Markov E=    -423.3613512     t=   829276.5
Qu     204920 E=     -410.8940728119 steps=  317 RMS= 0.90620E-03 Markov E=    -423.3613512     t=   829277.3
Qu     204921 E=     -423.3613767411 steps=  333 RMS= 0.96056E-03 Markov E=    -423.3613512     t=   829278.2
Qu     204922 E=     -423.3613594000 steps=  275 RMS= 0.90102E-03 Markov E=    -423.3613767     t=   829278.8
Qu     204923 E=     -395.3356697855 steps=  788 RMS= 0.85770E-03 Markov E=    -423.3613594     t=   829281.6
Qu     204924 E=     -410.8940941145 steps=  440 RMS= 0.74404E-03 Markov E=    -423.3613594     t=   829282.9
Qu     204925 E=     -416.7784024576 steps=  307 RMS= 0.92654E-03 Markov E=    -423.3613594     t=   829283.7
Qu     204926 E=     -409.6500291853 steps=  436 RMS= 0.98614E-03 Markov E=    -423.3613594     t=   829284.9
Qu     204927 E=     -415.4100934069 steps=  363 RMS= 0.84735E-03 Markov E=    -423.3613594     t=   829285.9
Qu     204928 E=     -404.5179426652 steps=  813 RMS= 0.86148E-03 Markov E=    -423.3613594     t=   829288.8
Qu     204929 E=     -424.4983193650 steps=  321 RMS= 0.99065E-03 Markov E=    -423.3613594     t=   829289.6
Qu     204930 E=     -413.7353572858 steps=  724 RMS= 0.94104E-03 Markov E=    -424.4983194     t=   829292.1
Qu     204931 E=     -418.5568987806 steps=  371 RMS= 0.98981E-03 Markov E=    -424.4983194     t=   829293.1
Qu     204932 E=     -415.8055978354 steps=  503 RMS= 0.98796E-03 Markov E=    -424.4983194     t=   829294.7
Qu     204933 E=     -400.4666754576 steps=  425 RMS= 0.88428E-03 Markov E=    -424.4983194     t=   829295.9
Qu     204934 E=     -424.4983132845 steps=  334 RMS= 0.85089E-03 Markov E=    -424.4983194     t=   829296.8
Qu     204935 E=     -408.9090872349 steps=  441 RMS= 0.99696E-03 Markov E=    -424.4983133     t=   829298.1
Qu     204936 E=     -405.7350554963 steps=  519 RMS= 0.97377E-03 Markov E=    -424.4983133     t=   829299.7
Qu     204937 E=     -407.9861114250 steps=  742 RMS= 0.96499E-03 Markov E=    -424.4983133     t=   829302.3
Qu     204938 E=     -398.3188113056 steps=  453 RMS= 0.99033E-03 Markov E=    -424.4983133     t=   829303.6
Qu     204939 E=     -414.8990216837 steps=  359 RMS= 0.79538E-03 Markov E=    -424.4983133     t=   829304.5
Qu     204940 E=     -419.0466613271 steps=  392 RMS= 0.91152E-03 Markov E=    -424.4983133     t=   829305.6
Qu     204941 E=     -406.5647319990 steps=  838 RMS= 0.59179E-03 Markov E=    -424.4983133     t=   829308.6
Qu     204942 E=     -411.8540376751 steps=  667 RMS= 0.97016E-03 Markov E=    -424.4983133     t=   829310.9
Qu     204943 E=     -418.5568691084 steps=  367 RMS= 0.94078E-03 Markov E=    -424.4983133     t=   829311.9
Qu     204944 E=     -424.4983374790 steps=  261 RMS= 0.97098E-03 Markov E=    -424.4983133     t=   829312.5
Qu     204945 E=     -415.5958850455 steps=  344 RMS= 0.90740E-03 Markov E=    -424.4983375     t=   829313.4
Qu     204946 E=     -413.9360132065 steps=  768 RMS= 0.85218E-03 Markov E=    -424.4983375     t=   829316.1
Qu     204947 E=     -415.1367765894 steps=  314 RMS= 0.92226E-03 Markov E=    -424.4983375     t=   829316.9
Qu     204948 E=     -400.1966328220 steps=  411 RMS= 0.99122E-03 Markov E=    -424.4983375     t=   829318.1
Qu     204949 E=     -398.2173065747 steps=  557 RMS= 0.94061E-03 Markov E=    -424.4983375     t=   829319.9
Qu     204950 E=     -422.6096353999 steps=  364 RMS= 0.98978E-03 Markov E=    -424.4983375     t=   829320.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     204951 E=     -410.9494891921 steps=  348 RMS= 0.86359E-03 Markov E=    -424.4983375     t=   829321.8
Qu     204952 E=     -424.4983455017 steps=  280 RMS= 0.93128E-03 Markov E=    -424.4983375     t=   829322.4
Qu     204953 E=     -418.1458547495 steps=  367 RMS= 0.90810E-03 Markov E=    -424.4983455     t=   829323.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204954  did not converge
Qu     204954 E=   414809.0162474190 steps= 5882 RMS= 0.14020E-01 Markov E=    -424.4983455     t=   829350.3
Qu     204955 E=     -421.7239777548 steps=  430 RMS= 0.87624E-03 Markov E=    -424.4983455     t=   829351.5
Qu     204956 E=     -418.5569037364 steps=  378 RMS= 0.98821E-03 Markov E=    -424.4983455     t=   829352.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  204957  did not converge
Qu     204957 E=  1865432.2623802180 steps= 6381 RMS= 0.83118E-01 Markov E=    -424.4983455     t=   829381.4
Qu     204958 E=     -413.8650988371 steps=  716 RMS= 0.96660E-03 Markov E=    -424.4983455     t=   829383.9
Qu     204959 E=     -403.0666676463 steps=  410 RMS= 0.97656E-03 Markov E=    -424.4983455     t=   829385.1
Qu     204960 E=     -424.4983322416 steps=  277 RMS= 0.90118E-03 Markov E=    -424.4983455     t=   829385.8
Qu     204961 E=     -396.2304426535 steps=  511 RMS= 0.65790E-03 Markov E=    -424.4983322     t=   829387.3
Qu     204962 E=     -417.5327666826 steps=  434 RMS= 0.97157E-03 Markov E=    -424.4983322     t=   829388.6
Qu     204963 E=     -403.1400117916 steps=  725 RMS= 0.83782E-03 Markov E=    -424.4983322     t=   829391.1
Qu     204964 E=     -407.8630661125 steps=  499 RMS= 0.93600E-03 Markov E=    -424.4983322     t=   829392.5
Qu     204965 E=     -418.6021576636 steps=  454 RMS= 0.92564E-03 Markov E=    -424.4983322     t=   829393.9
Qu     204966 E=     -416.5320178745 steps=  369 RMS= 0.99861E-03 Markov E=    -424.4983322     t=   829394.9
Qu     204967 E=     -399.6093115902 steps=  707 RMS= 0.47504E-03 Markov E=    -424.4983322     t=   829397.3
Qu     204968 E=     -411.9576230894 steps=  350 RMS= 0.94456E-03 Markov E=    -424.4983322     t=   829398.2
Qu     204969 E=     -414.0309525197 steps=  358 RMS= 0.95947E-03 Markov E=    -424.4983322     t=   829399.1
Qu     204970 E=     -414.0205692240 steps=  395 RMS= 0.97698E-03 Markov E=    -424.4983322     t=   829400.2
Qu     204971 E=     -399.6938475051 steps=  542 RMS= 0.91170E-03 Markov E=    -424.4983322     t=   829402.0
Qu     204972 E=     -406.4686252711 steps=  759 RMS= 0.75813E-03 Markov E=    -424.4983322     t=   829404.7
Qu     204973 E=     -411.2511792207 steps=  561 RMS= 0.85113E-03 Markov E=    -424.4983322     t=   829406.5
Qu     204974 E=     -424.4983357369 steps=  450 RMS= 0.69225E-03 Markov E=    -424.4983322     t=   829407.8
Qu     204975 E=     -409.0379587897 steps=  445 RMS= 0.96079E-03 Markov E=    -424.4983357     t=   829409.2
Qu     204976 E=     -424.4983367896 steps=  339 RMS= 0.96415E-03 Markov E=    -424.4983357     t=   829410.0
Qu     204977 E=     -415.5959146602 steps=  415 RMS= 0.81889E-03 Markov E=    -424.4983368     t=   829411.2
Qu     204978 E=     -400.6871879574 steps=  633 RMS= 0.99376E-03 Markov E=    -424.4983368     t=   829413.3
Qu     204979 E=     -424.4983413303 steps=  310 RMS= 0.85772E-03 Markov E=    -424.4983368     t=   829414.1
Qu     204980 E=     -422.7897108849 steps=  362 RMS= 0.75815E-03 Markov E=    -424.4983413     t=   829415.1
Qu     204981 E=     -420.9271938026 steps=  357 RMS= 0.92368E-03 Markov E=    -422.7897109     t=   829416.0
Qu     204982 E=     -414.9020513535 steps=  545 RMS= 0.98190E-03 Markov E=    -420.9271938     t=   829417.8
Qu     204983 E=     -410.8360455680 steps=  549 RMS= 0.89585E-03 Markov E=    -420.9271938     t=   829419.5
Qu     204984 E=     -418.3391110984 steps=  556 RMS= 0.98020E-03 Markov E=    -420.9271938     t=   829421.3
Qu     204985 E=     -407.9192043960 steps=  594 RMS= 0.92879E-03 Markov E=    -420.9271938     t=   829423.2
Qu     204986 E=     -402.3006138598 steps=  434 RMS= 0.93477E-03 Markov E=    -420.9271938     t=   829424.4
WARNING - Quench  204987  did not converge
Qu     204987 E=  1015552.0721356950 steps=10000 RMS=  2.2317     Markov E=    -420.9271938     t=   829470.6
Qu     204988 E=     -419.9153785101 steps=  372 RMS= 0.98706E-03 Markov E=    -420.9271938     t=   829471.6
Qu     204989 E=     -419.9153704273 steps=  328 RMS= 0.83945E-03 Markov E=    -419.9153785     t=   829472.4
Qu     204990 E=     -411.1960932979 steps=  443 RMS= 0.85206E-03 Markov E=    -419.9153704     t=   829473.7
Qu     204991 E=     -419.9153442850 steps=  293 RMS= 0.97496E-03 Markov E=    -419.9153704     t=   829474.4
Qu     204992 E=     -419.9153827922 steps=  425 RMS= 0.92238E-03 Markov E=    -419.9153443     t=   829475.7
Qu     204993 E=     -417.8905376347 steps=  386 RMS= 0.92230E-03 Markov E=    -419.9153828     t=   829476.7
Qu     204994 E=     -396.4616233547 steps=  551 RMS= 0.83561E-03 Markov E=    -419.9153828     t=   829478.4
Qu     204995 E=     -419.9153428783 steps=  324 RMS= 0.74902E-03 Markov E=    -419.9153828     t=   829479.3
Qu     204996 E=     -422.6096495247 steps=  298 RMS= 0.89737E-03 Markov E=    -419.9153429     t=   829480.0
Qu     204997 E=     -378.4367825635 steps= 1246 RMS= 0.67586E-03 Markov E=    -422.6096495     t=   829484.8
Qu     204998 E=     -420.4263231236 steps=  424 RMS= 0.88614E-03 Markov E=    -422.6096495     t=   829486.0
Qu     204999 E=     -422.6096498286 steps=  283 RMS= 0.87278E-03 Markov E=    -422.6096495     t=   829486.7
Qu     205000 E=     -422.6096419773 steps=  231 RMS= 0.99027E-03 Markov E=    -422.6096498     t=   829487.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     205001 E=     -422.6096600789 steps=  293 RMS= 0.85038E-03 Markov E=    -422.6096420     t=   829488.0
Qu     205002 E=     -414.9020641550 steps=  417 RMS= 0.74977E-03 Markov E=    -422.6096601     t=   829489.2
Qu     205003 E=     -419.5602235225 steps=  497 RMS= 0.70343E-03 Markov E=    -422.6096601     t=   829490.8
Qu     205004 E=     -413.2515029878 steps=  657 RMS= 0.87959E-03 Markov E=    -422.6096601     t=   829493.0
Qu     205005 E=     -422.6096385006 steps=  307 RMS= 0.93640E-03 Markov E=    -422.6096601     t=   829493.8
Qu     205006 E=     -419.5602182112 steps=  321 RMS= 0.88834E-03 Markov E=    -422.6096385     t=   829494.6
Qu     205007 E=     -419.5602119547 steps=  305 RMS= 0.87155E-03 Markov E=    -419.5602182     t=   829495.3
Qu     205008 E=     -414.9020573962 steps=  420 RMS= 0.82107E-03 Markov E=    -419.5602120     t=   829496.5
Qu     205009 E=     -411.5602878312 steps=  427 RMS= 0.73693E-03 Markov E=    -419.5602120     t=   829497.8
Qu     205010 E=     -411.8540348552 steps=  625 RMS= 0.90585E-03 Markov E=    -419.5602120     t=   829499.8
Qu     205011 E=     -400.4708020566 steps=  605 RMS= 0.88968E-03 Markov E=    -419.5602120     t=   829501.8
Qu     205012 E=     -419.5602129604 steps=  367 RMS= 0.93394E-03 Markov E=    -419.5602120     t=   829502.8
Qu     205013 E=     -403.9660419622 steps=  491 RMS= 0.78765E-03 Markov E=    -419.5602130     t=   829504.3
Qu     205014 E=     -416.9931672533 steps=  369 RMS= 0.83381E-03 Markov E=    -419.5602130     t=   829505.3
Qu     205015 E=     -419.5602302419 steps=  344 RMS= 0.65843E-03 Markov E=    -419.5602130     t=   829506.2
Qu     205016 E=     -419.5602089766 steps=  369 RMS= 0.93464E-03 Markov E=    -419.5602302     t=   829507.2
Qu     205017 E=     -419.5602127750 steps=  389 RMS= 0.92880E-03 Markov E=    -419.5602090     t=   829508.3
Qu     205018 E=     -418.8555297622 steps=  390 RMS= 0.90148E-03 Markov E=    -419.5602128     t=   829509.4
Qu     205019 E=     -418.8555142469 steps=  444 RMS= 0.88888E-03 Markov E=    -418.8555298     t=   829510.7
Qu     205020 E=     -418.8555063142 steps=  315 RMS= 0.89567E-03 Markov E=    -418.8555142     t=   829511.5
Qu     205021 E=     -413.3798278478 steps=  372 RMS= 0.99509E-03 Markov E=    -418.8555063     t=   829512.5
Qu     205022 E=     -412.6643691337 steps=  410 RMS= 0.87296E-03 Markov E=    -418.8555063     t=   829513.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205023  did not converge
Qu     205023 E=   431479.7918618873 steps= 6047 RMS= 0.46314E-02 Markov E=    -418.8555063     t=   829541.1
Qu     205024 E=     -415.4314749878 steps=  488 RMS= 0.85476E-03 Markov E=    -418.8555063     t=   829542.6
Qu     205025 E=     -408.6587584070 steps=  825 RMS= 0.73074E-03 Markov E=    -418.8555063     t=   829545.5
Qu     205026 E=     -418.8555033567 steps=  392 RMS= 0.83478E-03 Markov E=    -418.8555063     t=   829546.6
Qu     205027 E=     -418.8555084270 steps=  367 RMS= 0.99920E-03 Markov E=    -418.8555034     t=   829547.6
Qu     205028 E=     -382.2266387045 steps=  528 RMS= 0.97780E-03 Markov E=    -418.8555084     t=   829549.2
Qu     205029 E=     -418.8555162916 steps=  318 RMS= 0.80179E-03 Markov E=    -418.8555084     t=   829550.1
Qu     205030 E=     -406.1139122738 steps=  518 RMS= 0.97822E-03 Markov E=    -418.8555163     t=   829551.6
Qu     205031 E=     -413.8063509859 steps=  397 RMS= 0.99680E-03 Markov E=    -418.8555163     t=   829552.7
Qu     205032 E=     -407.8819592781 steps=  468 RMS= 0.89988E-03 Markov E=    -418.8555163     t=   829554.1
Qu     205033 E=     -397.4857230639 steps=  445 RMS= 0.91357E-03 Markov E=    -418.8555163     t=   829555.4
Qu     205034 E=     -418.8555140709 steps=  321 RMS= 0.71144E-03 Markov E=    -418.8555163     t=   829556.2
Qu     205035 E=     -417.5329052858 steps=  484 RMS= 0.80471E-03 Markov E=    -418.8555141     t=   829557.7
Qu     205036 E=     -411.6551291341 steps=  380 RMS= 0.79371E-03 Markov E=    -417.5329053     t=   829558.7
Qu     205037 E=     -417.5328920652 steps=  311 RMS= 0.80806E-03 Markov E=    -417.5329053     t=   829559.5
Qu     205038 E=     -416.1379816028 steps=  376 RMS= 0.89013E-03 Markov E=    -417.5328921     t=   829560.5
Qu     205039 E=     -395.8905748238 steps=  461 RMS= 0.90712E-03 Markov E=    -417.5328921     t=   829561.9
Qu     205040 E=     -418.8555099783 steps=  355 RMS= 0.98319E-03 Markov E=    -417.5328921     t=   829562.9
Qu     205041 E=     -417.1867400267 steps=  419 RMS= 0.94238E-03 Markov E=    -418.8555100     t=   829564.0
Qu     205042 E=     -419.5602048307 steps=  383 RMS= 0.69297E-03 Markov E=    -418.8555100     t=   829565.1
Qu     205043 E=     -419.5602104681 steps=  382 RMS= 0.88645E-03 Markov E=    -419.5602048     t=   829566.2
Qu     205044 E=     -417.5005930559 steps=  432 RMS= 0.88788E-03 Markov E=    -419.5602105     t=   829567.4
Qu     205045 E=     -419.5602044392 steps=  346 RMS= 0.90258E-03 Markov E=    -419.5602105     t=   829568.3
Qu     205046 E=     -415.0072108037 steps=  567 RMS= 0.86827E-03 Markov E=    -419.5602044     t=   829570.2
Qu     205047 E=     -403.3181379452 steps=  731 RMS= 0.61390E-03 Markov E=    -419.5602044     t=   829572.7
Qu     205048 E=     -419.5602120292 steps=  418 RMS= 0.99464E-03 Markov E=    -419.5602044     t=   829573.9
Qu     205049 E=     -419.5602279718 steps=  333 RMS= 0.99625E-03 Markov E=    -419.5602120     t=   829574.7
Qu     205050 E=     -405.5554481879 steps=  550 RMS= 0.91990E-03 Markov E=    -419.5602280     t=   829576.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     205051 E=     -415.7345970728 steps=  556 RMS= 0.89815E-03 Markov E=    -419.5602280     t=   829578.2
Qu     205052 E=     -419.5602141319 steps=  490 RMS= 0.76342E-03 Markov E=    -419.5602280     t=   829579.7
Qu     205053 E=     -418.8555138709 steps=  349 RMS= 0.89813E-03 Markov E=    -419.5602141     t=   829580.6
Qu     205054 E=     -413.9132367324 steps=  421 RMS= 0.69304E-03 Markov E=    -418.8555139     t=   829581.8
Qu     205055 E=     -416.1379888023 steps=  311 RMS= 0.73172E-03 Markov E=    -418.8555139     t=   829582.6
Qu     205056 E=     -418.8555087092 steps=  417 RMS= 0.81795E-03 Markov E=    -418.8555139     t=   829583.8
Qu     205057 E=     -406.1576997878 steps=  603 RMS= 0.93682E-03 Markov E=    -418.8555087     t=   829585.7
Qu     205058 E=     -417.5328885080 steps=  359 RMS= 0.95868E-03 Markov E=    -418.8555087     t=   829586.7
Qu     205059 E=     -405.7028759390 steps=  666 RMS= 0.91702E-03 Markov E=    -418.8555087     t=   829588.9
Qu     205060 E=     -412.6643313519 steps=  351 RMS= 0.93932E-03 Markov E=    -418.8555087     t=   829589.8
Qu     205061 E=     -418.8555093246 steps=  303 RMS= 0.94828E-03 Markov E=    -418.8555087     t=   829590.6
Qu     205062 E=     -424.4896131904 steps=  309 RMS= 0.89059E-03 Markov E=    -418.8555093     t=   829591.3
Qu     205063 E=     -417.7156491175 steps=  356 RMS= 0.87346E-03 Markov E=    -424.4896132     t=   829592.3
Qu     205064 E=     -416.2139535976 steps=  564 RMS= 0.94254E-03 Markov E=    -424.4896132     t=   829594.1
Qu     205065 E=     -425.9963838479 steps=  295 RMS= 0.98258E-03 Markov E=    -424.4896132     t=   829594.9
Qu     205066 E=     -422.2642534537 steps=  301 RMS= 0.92475E-03 Markov E=    -425.9963838     t=   829595.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205067  did not converge
Qu     205067 E=   555752.7894167282 steps= 5756 RMS= 0.10901     Markov E=    -425.9963838     t=   829621.2
Qu     205068 E=     -425.9963684214 steps=  328 RMS= 0.94223E-03 Markov E=    -425.9963838     t=   829622.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205069  did not converge
Qu     205069 E=   559536.0542874838 steps= 7034 RMS= 0.38713E-01 Markov E=    -425.9963684     t=   829653.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205070  did not converge
Qu     205070 E=   976914.3566059751 steps= 5750 RMS= 0.74470E-02 Markov E=    -425.9963684     t=   829679.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205071  did not converge
Qu     205071 E=   402773.5479251802 steps= 9338 RMS= 0.76857E-02 Markov E=    -425.9963684     t=   829722.1
Qu     205072 E=     -404.0452580569 steps=  606 RMS= 0.84348E-03 Markov E=    -425.9963684     t=   829724.1
Qu     205073 E=     -425.9963823605 steps=  309 RMS= 0.94371E-03 Markov E=    -425.9963684     t=   829724.9
Qu     205074 E=     -416.1768091579 steps=  436 RMS= 0.77131E-03 Markov E=    -425.9963824     t=   829726.2
Qu     205075 E=     -419.4949072104 steps=  326 RMS= 0.82294E-03 Markov E=    -425.9963824     t=   829727.0
Qu     205076 E=     -419.3274299638 steps=  352 RMS= 0.97296E-03 Markov E=    -425.9963824     t=   829728.0
Qu     205077 E=     -412.3653930418 steps=  363 RMS= 0.99661E-03 Markov E=    -425.9963824     t=   829728.9
Qu     205078 E=     -416.0053346324 steps=  429 RMS= 0.92748E-03 Markov E=    -425.9963824     t=   829730.2
Qu     205079 E=     -425.9963816778 steps=  283 RMS= 0.78205E-03 Markov E=    -425.9963824     t=   829730.8
Qu     205080 E=     -425.9963910232 steps=  311 RMS= 0.97816E-03 Markov E=    -425.9963817     t=   829731.6
Qu     205081 E=     -399.8922558615 steps=  489 RMS= 0.86485E-03 Markov E=    -425.9963910     t=   829733.1
Qu     205082 E=     -416.6821209145 steps=  388 RMS= 0.72120E-03 Markov E=    -425.9963910     t=   829734.2
Qu     205083 E=     -419.3274216586 steps=  392 RMS= 0.97021E-03 Markov E=    -425.9963910     t=   829735.3
Qu     205084 E=     -416.1570729924 steps=  344 RMS= 0.96639E-03 Markov E=    -425.9963910     t=   829736.2
Qu     205085 E=     -391.9791514834 steps=  637 RMS= 0.73977E-03 Markov E=    -425.9963910     t=   829738.2
Qu     205086 E=     -406.6916158790 steps=  607 RMS= 0.95096E-03 Markov E=    -425.9963910     t=   829740.2
Qu     205087 E=     -413.5717898465 steps=  714 RMS= 0.91073E-03 Markov E=    -425.9963910     t=   829742.7
Qu     205088 E=     -410.2744124633 steps=  723 RMS= 0.89117E-03 Markov E=    -425.9963910     t=   829745.3
Qu     205089 E=     -413.4838163372 steps=  634 RMS= 0.91704E-03 Markov E=    -425.9963910     t=   829747.4
Qu     205090 E=     -416.0826948790 steps=  354 RMS= 0.87380E-03 Markov E=    -425.9963910     t=   829748.4
Qu     205091 E=     -419.3274313407 steps=  419 RMS= 0.81016E-03 Markov E=    -425.9963910     t=   829749.6
Qu     205092 E=     -414.4131738210 steps=  901 RMS= 0.89372E-03 Markov E=    -425.9963910     t=   829752.9
Qu     205093 E=     -405.3687642562 steps=  456 RMS= 0.90832E-03 Markov E=    -425.9963910     t=   829754.3
Qu     205094 E=     -398.4674809628 steps= 1090 RMS= 0.77155E-03 Markov E=    -425.9963910     t=   829758.3
Qu     205095 E=     -416.0055500430 steps=  424 RMS= 0.58940E-03 Markov E=    -425.9963910     t=   829759.5
Qu     205096 E=     -408.8167277631 steps=  387 RMS= 0.97563E-03 Markov E=    -425.9963910     t=   829760.5
WARNING - Quench  205097  did not converge
Qu     205097 E=  1672505.7400437650 steps=10000 RMS=  6.7539     Markov E=    -425.9963910     t=   829806.4
Qu     205098 E=     -419.3274331829 steps=  333 RMS= 0.97570E-03 Markov E=    -425.9963910     t=   829807.2
Qu     205099 E=     -416.0049517667 steps=  359 RMS= 0.72724E-03 Markov E=    -425.9963910     t=   829808.2
Qu     205100 E=     -419.4949211816 steps=  416 RMS= 0.76074E-03 Markov E=    -425.9963910     t=   829809.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     205101 E=     -403.8897216768 steps=  642 RMS= 0.89115E-03 Markov E=    -425.9963910     t=   829811.6
Qu     205102 E=     -389.7101235460 steps=  724 RMS= 0.79919E-03 Markov E=    -425.9963910     t=   829814.2
Qu     205103 E=     -415.2190102569 steps=  532 RMS= 0.96740E-03 Markov E=    -425.9963910     t=   829815.8
Qu     205104 E=     -424.4896472909 steps=  311 RMS= 0.91139E-03 Markov E=    -425.9963910     t=   829816.6
Qu     205105 E=     -418.3390804426 steps=  339 RMS= 0.85493E-03 Markov E=    -424.4896473     t=   829817.5
Qu     205106 E=     -413.2514148378 steps=  473 RMS= 0.85567E-03 Markov E=    -424.4896473     t=   829818.9
Qu     205107 E=     -415.6090584945 steps=  393 RMS= 0.99591E-03 Markov E=    -424.4896473     t=   829820.0
Qu     205108 E=     -412.9415810319 steps=  525 RMS= 0.99940E-03 Markov E=    -424.4896473     t=   829821.6
Qu     205109 E=     -413.6028072062 steps=  366 RMS= 0.98752E-03 Markov E=    -424.4896473     t=   829822.6
Qu     205110 E=     -414.9020551753 steps=  603 RMS= 0.95542E-03 Markov E=    -424.4896473     t=   829824.6
Qu     205111 E=     -424.4896529778 steps=  242 RMS= 0.87438E-03 Markov E=    -424.4896473     t=   829825.2
Qu     205112 E=     -417.7156244150 steps=  320 RMS= 0.92558E-03 Markov E=    -424.4896530     t=   829826.0
Qu     205113 E=     -424.4896511064 steps=  447 RMS= 0.88358E-03 Markov E=    -424.4896530     t=   829827.3
Qu     205114 E=     -412.2499383668 steps=  339 RMS= 0.96696E-03 Markov E=    -424.4896511     t=   829828.2
Qu     205115 E=     -419.5602196896 steps=  428 RMS= 0.92511E-03 Markov E=    -424.4896511     t=   829829.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205116  did not converge
Qu     205116 E=   413654.8318942536 steps= 7604 RMS= 0.26881E-02 Markov E=    -424.4896511     t=   829864.9
Qu     205117 E=     -408.6101676701 steps=  405 RMS= 0.83327E-03 Markov E=    -424.4896511     t=   829866.1
Qu     205118 E=     -384.8375647136 steps=  858 RMS= 0.72335E-03 Markov E=    -424.4896511     t=   829869.1
Qu     205119 E=     -416.6821080366 steps=  413 RMS= 0.98351E-03 Markov E=    -424.4896511     t=   829870.3
Qu     205120 E=     -411.8540292877 steps=  488 RMS= 0.91035E-03 Markov E=    -424.4896511     t=   829871.7
Qu     205121 E=     -415.4967288050 steps=  304 RMS= 0.83713E-03 Markov E=    -424.4896511     t=   829872.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205122  did not converge
Qu     205122 E=  1030192.1732230340 steps= 9832 RMS= 0.22938E-01 Markov E=    -424.4896511     t=   829918.7
Qu     205123 E=     -424.4896394140 steps=  289 RMS= 0.84517E-03 Markov E=    -424.4896511     t=   829919.5
Qu     205124 E=     -418.4955785201 steps=  361 RMS= 0.93287E-03 Markov E=    -424.4896394     t=   829920.4
Qu     205125 E=     -415.0071789374 steps=  330 RMS= 0.68676E-03 Markov E=    -424.4896394     t=   829921.3
Qu     205126 E=     -414.9020551643 steps=  869 RMS= 0.96598E-03 Markov E=    -424.4896394     t=   829924.5
Qu     205127 E=     -415.9706774353 steps=  532 RMS= 0.83935E-03 Markov E=    -424.4896394     t=   829926.2
Qu     205128 E=   147384.1607683204 steps= 4151 RMS= 0.94436E-03 Markov E=    -424.4896394     t=   829944.3
Qu     205129 E=     -402.1088350381 steps=  587 RMS= 0.73817E-03 Markov E=    -424.4896394     t=   829946.1
Qu     205130 E=     -417.7156510469 steps=  362 RMS= 0.84260E-03 Markov E=    -424.4896394     t=   829947.1
Qu     205131 E=     -416.4660932911 steps=  411 RMS= 0.92051E-03 Markov E=    -424.4896394     t=   829948.3
Qu     205132 E=     -418.0705494039 steps=  393 RMS= 0.92916E-03 Markov E=    -424.4896394     t=   829949.3
Qu     205133 E=     -408.3856605241 steps=  723 RMS= 0.68601E-03 Markov E=    -424.4896394     t=   829951.9
Qu     205134 E=     -403.1535417273 steps=  519 RMS= 0.96727E-03 Markov E=    -424.4896394     t=   829953.5
Qu     205135 E=     -417.3237039836 steps=  359 RMS= 0.88446E-03 Markov E=    -424.4896394     t=   829954.4
Qu     205136 E=     -424.4896442508 steps=  293 RMS= 0.96998E-03 Markov E=    -424.4896394     t=   829955.2
Qu     205137 E=     -414.9020656302 steps=  517 RMS= 0.98664E-03 Markov E=    -424.4896443     t=   829956.8
Qu     205138 E=     -413.6682945973 steps=  385 RMS= 0.92675E-03 Markov E=    -424.4896443     t=   829957.8
Qu     205139 E=     -415.4967241686 steps=  356 RMS= 0.71499E-03 Markov E=    -424.4896443     t=   829958.8
Qu     205140 E=     -424.4896374306 steps=  293 RMS= 0.90789E-03 Markov E=    -424.4896443     t=   829959.5
Qu     205141 E=     -417.7156526720 steps=  444 RMS= 0.90858E-03 Markov E=    -424.4896374     t=   829960.8
Qu     205142 E=     -401.5883399381 steps=  745 RMS= 0.90335E-03 Markov E=    -424.4896374     t=   829963.4
Qu     205143 E=     -413.2937206652 steps=  440 RMS= 0.97814E-03 Markov E=    -424.4896374     t=   829964.6
Qu     205144 E=     -419.7728993118 steps=  581 RMS= 0.95257E-03 Markov E=    -424.4896374     t=   829966.5
Qu     205145 E=     -424.4896383305 steps=  323 RMS= 0.98648E-03 Markov E=    -424.4896374     t=   829967.4
Qu     205146 E=     -396.4746943060 steps=  486 RMS= 0.99075E-03 Markov E=    -424.4896383     t=   829968.8
Qu     205147 E=     -417.7156546703 steps=  440 RMS= 0.95163E-03 Markov E=    -424.4896383     t=   829970.1
Qu     205148 E=     -411.1086426826 steps=  733 RMS= 0.71667E-03 Markov E=    -424.4896383     t=   829972.7
Qu     205149 E=     -415.0071999951 steps=  364 RMS= 0.92755E-03 Markov E=    -424.4896383     t=   829973.7
Qu     205150 E=     -418.5782646481 steps=  347 RMS= 0.81770E-03 Markov E=    -424.4896383     t=   829974.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     205151 E=     -411.8539847882 steps=  529 RMS= 0.94341E-03 Markov E=    -424.4896383     t=   829976.3
Qu     205152 E=     -424.4896421720 steps=  305 RMS= 0.97324E-03 Markov E=    -424.4896383     t=   829977.0
Qu     205153 E=     -411.8540150862 steps=  550 RMS= 0.92911E-03 Markov E=    -424.4896422     t=   829978.8
Qu     205154 E=     -424.4896324323 steps=  305 RMS= 0.87464E-03 Markov E=    -424.4896422     t=   829979.6
Qu     205155 E=     -424.4896490644 steps=  308 RMS= 0.98430E-03 Markov E=    -424.4896324     t=   829980.3
Qu     205156 E=     -420.3177533296 steps=  297 RMS= 0.87600E-03 Markov E=    -424.4896491     t=   829981.1
Qu     205157 E=     -424.4896380181 steps=  274 RMS= 0.94669E-03 Markov E=    -424.4896491     t=   829981.8
Qu     205158 E=     -417.8905301329 steps=  524 RMS= 0.97361E-03 Markov E=    -424.4896380     t=   829983.4
Qu     205159 E=     -419.5601681914 steps=  473 RMS= 0.97785E-03 Markov E=    -424.4896380     t=   829984.8
Qu     205160 E=     -419.5602211893 steps=  462 RMS= 0.56282E-03 Markov E=    -424.4896380     t=   829986.2
Qu     205161 E=     -411.0016220962 steps=  320 RMS= 0.99679E-03 Markov E=    -424.4896380     t=   829987.0
Qu     205162 E=     -414.9020088335 steps=  497 RMS= 0.96571E-03 Markov E=    -424.4896380     t=   829988.5
Qu     205163 E=     -404.4411821194 steps=  479 RMS= 0.85397E-03 Markov E=    -424.4896380     t=   829989.9
Qu     205164 E=     -411.5720892009 steps=  823 RMS= 0.98075E-03 Markov E=    -424.4896380     t=   829992.9
Qu     205165 E=     -416.0049408455 steps=  426 RMS= 0.98435E-03 Markov E=    -424.4896380     t=   829994.1
Qu     205166 E=     -409.1283089191 steps=  676 RMS= 0.88252E-03 Markov E=    -424.4896380     t=   829996.4
Qu     205167 E=     -413.2839992043 steps=  891 RMS= 0.98183E-03 Markov E=    -424.4896380     t=   829999.6
Qu     205168 E=     -419.5602281829 steps=  940 RMS= 0.86135E-03 Markov E=    -424.4896380     t=   830003.1
Qu     205169 E=     2951.7986008309 steps=  800 RMS= 0.58475E-03 Markov E=    -424.4896380     t=   830005.9
Qu     205170 E=     -402.0667606054 steps=  592 RMS= 0.98675E-03 Markov E=    -424.4896380     t=   830007.9
Qu     205171 E=     -406.4375624996 steps=  473 RMS= 0.92487E-03 Markov E=    -424.4896380     t=   830009.3
Qu     205172 E=     -419.5602258850 steps=  470 RMS= 0.76227E-03 Markov E=    -424.4896380     t=   830010.7
Qu     205173 E=     -424.4896468627 steps=  314 RMS= 0.86457E-03 Markov E=    -424.4896380     t=   830011.5
Qu     205174 E=     -425.9963531946 steps=  420 RMS= 0.98962E-03 Markov E=    -424.4896469     t=   830012.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205175  did not converge
Qu     205175 E=   924586.2789792154 steps= 6643 RMS= 0.21257E-01 Markov E=    -425.9963532     t=   830043.7
Qu     205176 E=     -405.7751991377 steps=  416 RMS= 0.82614E-03 Markov E=    -425.9963532     t=   830044.9
Qu     205177 E=     -422.1730284145 steps=  411 RMS= 0.79314E-03 Markov E=    -425.9963532     t=   830046.0
Qu     205178 E=     -418.9026082504 steps=  468 RMS= 0.99955E-03 Markov E=    -425.9963532     t=   830047.5
WARNING - Quench  205179  did not converge
Qu     205179 E=   974495.0471074374 steps=10000 RMS=  1.9663     Markov E=    -425.9963532     t=   830093.1
Qu     205180 E=     -422.1730253834 steps=  393 RMS= 0.95642E-03 Markov E=    -425.9963532     t=   830094.2
Qu     205181 E=     -418.9026085027 steps=  408 RMS= 0.99041E-03 Markov E=    -425.9963532     t=   830095.3
Qu     205182 E=     -418.9026061322 steps=  320 RMS= 0.79518E-03 Markov E=    -425.9963532     t=   830096.1
Qu     205183 E=     -418.8842182430 steps=  486 RMS= 0.98951E-03 Markov E=    -425.9963532     t=   830097.6
Qu     205184 E=     -405.0202288500 steps=  571 RMS= 0.84877E-03 Markov E=    -425.9963532     t=   830099.5
Qu     205185 E=     -412.1246930353 steps=  507 RMS= 0.81681E-03 Markov E=    -425.9963532     t=   830101.0
Qu     205186 E=     -414.0696691953 steps=  462 RMS= 0.95599E-03 Markov E=    -425.9963532     t=   830102.4
Qu     205187 E=     -424.4983301735 steps=  353 RMS= 0.98459E-03 Markov E=    -425.9963532     t=   830103.3
Qu     205188 E=     -399.3272717221 steps=  796 RMS= 0.92796E-03 Markov E=    -425.9963532     t=   830106.1
Qu     205189 E=     -407.5544588270 steps=  387 RMS= 0.98642E-03 Markov E=    -425.9963532     t=   830107.2
Qu     205190 E=     -419.4948852950 steps=  286 RMS= 0.97537E-03 Markov E=    -425.9963532     t=   830107.9
Qu     205191 E=     -406.1519622703 steps=  682 RMS= 0.98965E-03 Markov E=    -425.9963532     t=   830110.2
Qu     205192 E=     -393.5814082742 steps=  681 RMS= 0.72174E-03 Markov E=    -425.9963532     t=   830112.5
Qu     205193 E=     -419.3273848354 steps=  402 RMS= 0.97761E-03 Markov E=    -425.9963532     t=   830113.6
Qu     205194 E=     -415.2190058345 steps=  596 RMS= 0.97083E-03 Markov E=    -425.9963532     t=   830115.5
Qu     205195 E=     -409.1267180306 steps=  511 RMS= 0.91396E-03 Markov E=    -425.9963532     t=   830117.1
Qu     205196 E=     -415.2189890032 steps=  464 RMS= 0.96206E-03 Markov E=    -425.9963532     t=   830118.5
Qu     205197 E=     -418.4484011110 steps=  331 RMS= 0.80953E-03 Markov E=    -425.9963532     t=   830119.3
Qu     205198 E=     -425.9963721463 steps=  285 RMS= 0.87039E-03 Markov E=    -425.9963532     t=   830120.0
Qu     205199 E=     -420.4263055781 steps=  319 RMS= 0.82467E-03 Markov E=    -425.9963721     t=   830120.9
Qu     205200 E=     -419.3274328942 steps=  372 RMS= 0.75843E-03 Markov E=    -425.9963721     t=   830121.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     205201 E=     -415.2190061026 steps=  437 RMS= 0.91707E-03 Markov E=    -425.9963721     t=   830123.2
Qu     205202 E=     -419.3274132987 steps=  544 RMS= 0.90060E-03 Markov E=    -425.9963721     t=   830124.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205203  did not converge
Qu     205203 E=   556486.8003399954 steps=  162 RMS=  295.49     Markov E=    -425.9963721     t=   830126.0
SER   1 in SEG  1 has undergone CA inversion. IICD=     7
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     205204 E=     -419.3274336956 steps=  415 RMS= 0.68994E-03 Markov E=    -425.9963721     t=   830127.2
Qu     205205 E=     -401.0777189771 steps=  478 RMS= 0.93048E-03 Markov E=    -425.9963721     t=   830128.6
Qu     205206 E=     -419.3274391002 steps=  460 RMS= 0.85641E-03 Markov E=    -425.9963721     t=   830130.0
Qu     205207 E=     -419.3274378754 steps=  455 RMS= 0.80705E-03 Markov E=    -425.9963721     t=   830131.4
Qu     205208 E=     -425.9963858348 steps=  318 RMS= 0.99592E-03 Markov E=    -425.9963721     t=   830132.2
Qu     205209 E=     -382.8221139814 steps=  727 RMS= 0.95393E-03 Markov E=    -425.9963858     t=   830134.7
Qu     205210 E=     -424.4896433992 steps=  352 RMS= 0.89960E-03 Markov E=    -425.9963858     t=   830135.7
Qu     205211 E=     -419.3274404313 steps=  497 RMS= 0.80142E-03 Markov E=    -425.9963858     t=   830137.2
Qu     205212 E=     -425.9963792542 steps=  297 RMS= 0.90441E-03 Markov E=    -425.9963858     t=   830137.9
Qu     205213 E=     -425.9963842885 steps=  271 RMS= 0.94997E-03 Markov E=    -425.9963793     t=   830138.6
Qu     205214 E=     -409.8113165325 steps=  699 RMS= 0.94992E-03 Markov E=    -425.9963843     t=   830141.0
Qu     205215 E=     -422.1730292580 steps=  332 RMS= 0.92552E-03 Markov E=    -425.9963843     t=   830141.9
Qu     205216 E=     -399.1244635872 steps=  735 RMS= 0.83165E-03 Markov E=    -425.9963843     t=   830144.4
Qu     205217 E=     -413.5783779571 steps=  321 RMS= 0.88216E-03 Markov E=    -425.9963843     t=   830145.2
WARNING - Quench  205218  did not converge
Qu     205218 E=  1808432.3889702920 steps=10000 RMS=  2.5262     Markov E=    -425.9963843     t=   830192.0
Qu     205219 E=     -424.4896424843 steps=  302 RMS= 0.96250E-03 Markov E=    -425.9963843     t=   830192.8
Qu     205220 E=     -402.1087997709 steps=  521 RMS= 0.96400E-03 Markov E=    -424.4896425     t=   830194.4
Qu     205221 E=     -424.4896476163 steps=  289 RMS= 0.96440E-03 Markov E=    -424.4896425     t=   830195.1
Qu     205222 E=     -419.5602127278 steps=  439 RMS= 0.81800E-03 Markov E=    -424.4896476     t=   830196.4
Qu     205223 E=     -410.1346002424 steps=  812 RMS= 0.83976E-03 Markov E=    -424.4896476     t=   830199.3
Qu     205224 E=     -373.2707942317 steps=  639 RMS= 0.76178E-03 Markov E=    -424.4896476     t=   830201.4
Qu     205225 E=     -406.9814063782 steps=  982 RMS= 0.66151E-03 Markov E=    -424.4896476     t=   830205.1
Qu     205226 E=     -412.9582041187 steps=  535 RMS= 0.67602E-03 Markov E=    -424.4896476     t=   830206.8
Qu     205227 E=     -402.8399232899 steps= 1511 RMS= 0.93559E-03 Markov E=    -424.4896476     t=   830212.6
Qu     205228 E=     -411.8540120734 steps=  590 RMS= 0.88820E-03 Markov E=    -424.4896476     t=   830214.6
Qu     205229 E=     -412.6761705563 steps=  624 RMS= 0.75888E-03 Markov E=    -424.4896476     t=   830216.6
Qu     205230 E=     -416.6181873508 steps=  301 RMS= 0.97791E-03 Markov E=    -424.4896476     t=   830217.4
Qu     205231 E=     -417.8904581818 steps=  535 RMS= 0.98440E-03 Markov E=    -424.4896476     t=   830219.1
Qu     205232 E=     -420.4263175443 steps=  320 RMS= 0.66570E-03 Markov E=    -424.4896476     t=   830219.9
Qu     205233 E=     -424.4896365324 steps=  302 RMS= 0.97681E-03 Markov E=    -424.4896476     t=   830220.7
Qu     205234 E=     -400.7351789859 steps=  809 RMS= 0.85866E-03 Markov E=    -424.4896365     t=   830223.7
Qu     205235 E=     -424.4896518444 steps=  295 RMS= 0.94891E-03 Markov E=    -424.4896365     t=   830224.4
Qu     205236 E=     -415.6176421327 steps=  347 RMS= 0.96816E-03 Markov E=    -424.4896518     t=   830225.3
Qu     205237 E=     -424.4896199761 steps=  295 RMS= 0.96708E-03 Markov E=    -424.4896518     t=   830226.0
Qu     205238 E=     -419.9153704087 steps=  407 RMS= 0.95888E-03 Markov E=    -424.4896200     t=   830227.2
Qu     205239 E=     -419.7728574451 steps=  345 RMS= 0.97979E-03 Markov E=    -424.4896200     t=   830228.1
Qu     205240 E=     -424.4896404974 steps=  344 RMS= 0.85358E-03 Markov E=    -424.4896200     t=   830229.0
Qu     205241 E=     -413.2600621032 steps=  705 RMS= 0.90366E-03 Markov E=    -424.4896405     t=   830231.5
Qu     205242 E=     -411.4989091642 steps=  682 RMS= 0.82142E-03 Markov E=    -424.4896405     t=   830233.8
Qu     205243 E=     -424.4896478885 steps=  398 RMS= 0.71641E-03 Markov E=    -424.4896405     t=   830234.9
Qu     205244 E=     -415.0071840294 steps=  361 RMS= 0.79945E-03 Markov E=    -424.4896479     t=   830235.9
Qu     205245 E=     -416.0748788917 steps=  501 RMS= 0.91796E-03 Markov E=    -424.4896479     t=   830237.4
Qu     205246 E=     -419.7728985149 steps=  801 RMS= 0.97612E-03 Markov E=    -424.4896479     t=   830240.3
Qu     205247 E=     -406.7797774264 steps=  403 RMS= 0.93099E-03 Markov E=    -424.4896479     t=   830241.5
Qu     205248 E=     -424.4896261333 steps=  344 RMS= 0.82811E-03 Markov E=    -424.4896479     t=   830242.4
Qu     205249 E=     -416.8482181730 steps=  351 RMS= 0.88313E-03 Markov E=    -424.4896261     t=   830243.3
Qu     205250 E=     -402.3005407514 steps=  774 RMS= 0.67861E-03 Markov E=    -424.4896261     t=   830246.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     205251 E=     -418.5782587984 steps=  361 RMS= 0.94415E-03 Markov E=    -424.4896261     t=   830247.1
Qu     205252 E=     -418.5782663119 steps=  363 RMS= 0.80815E-03 Markov E=    -424.4896261     t=   830248.0
Qu     205253 E=     -425.9963904572 steps=  375 RMS= 0.97068E-03 Markov E=    -424.4896261     t=   830249.1
Qu     205254 E=     -425.9963902933 steps=  274 RMS= 0.86750E-03 Markov E=    -425.9963905     t=   830249.7
Qu     205255 E=     -425.9963878621 steps=  371 RMS= 0.89528E-03 Markov E=    -425.9963903     t=   830250.8
Qu     205256 E=     -410.8377648382 steps=  541 RMS= 0.80615E-03 Markov E=    -425.9963879     t=   830252.5
Qu     205257 E=     -412.1246833904 steps=  646 RMS= 0.84692E-03 Markov E=    -425.9963879     t=   830254.7
Qu     205258 E=     -425.9963471962 steps=  272 RMS= 0.97578E-03 Markov E=    -425.9963879     t=   830255.3
Qu     205259 E=     -425.9963894798 steps=  345 RMS= 0.89570E-03 Markov E=    -425.9963472     t=   830256.3
Qu     205260 E=     -425.9963741255 steps=  290 RMS= 0.94413E-03 Markov E=    -425.9963895     t=   830257.0
Qu     205261 E=     -419.3274281829 steps=  472 RMS= 0.98075E-03 Markov E=    -425.9963741     t=   830258.4
Qu     205262 E=     -420.4263091264 steps=  325 RMS= 0.96506E-03 Markov E=    -425.9963741     t=   830259.3
Qu     205263 E=     -402.9191575620 steps=  480 RMS= 0.91063E-03 Markov E=    -425.9963741     t=   830260.7
Qu     205264 E=     -407.5544592266 steps=  450 RMS= 0.99043E-03 Markov E=    -425.9963741     t=   830262.1
Qu     205265 E=     -418.4483898385 steps=  343 RMS= 0.83441E-03 Markov E=    -425.9963741     t=   830263.0
Qu     205266 E=     -415.2190004123 steps=  453 RMS= 0.95172E-03 Markov E=    -425.9963741     t=   830264.3
Qu     205267 E=     -413.6852627975 steps=  373 RMS= 0.86123E-03 Markov E=    -425.9963741     t=   830265.3
Qu     205268 E=     -418.9025701758 steps=  425 RMS= 0.95336E-03 Markov E=    -425.9963741     t=   830266.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205269  did not converge
Qu     205269 E=   419890.8926868025 steps= 6969 RMS= 0.63162E-02 Markov E=    -425.9963741     t=   830298.0
Qu     205270 E=     -417.7065945160 steps=  604 RMS= 0.85627E-03 Markov E=    -425.9963741     t=   830300.0
Qu     205271 E=     -415.2189752008 steps=  566 RMS= 0.95057E-03 Markov E=    -425.9963741     t=   830301.8
Qu     205272 E=     -424.4896213323 steps=  422 RMS= 0.94794E-03 Markov E=    -425.9963741     t=   830303.0
Qu     205273 E=     -416.6820802555 steps=  409 RMS= 0.98403E-03 Markov E=    -424.4896213     t=   830304.2
Qu     205274 E=     -411.8540149882 steps=  541 RMS= 0.87625E-03 Markov E=    -424.4896213     t=   830305.9
Qu     205275 E=     -400.9133962941 steps=  683 RMS= 0.61687E-03 Markov E=    -424.4896213     t=   830308.2
Qu     205276 E=     -415.0071927141 steps=  350 RMS= 0.98742E-03 Markov E=    -424.4896213     t=   830309.1
Qu     205277 E=     -417.7156539682 steps=  445 RMS= 0.95539E-03 Markov E=    -424.4896213     t=   830310.4
Qu     205278 E=     -416.0053285499 steps=  408 RMS= 0.95398E-03 Markov E=    -424.4896213     t=   830311.5
Qu     205279 E=     -414.3416385712 steps=  458 RMS= 0.98039E-03 Markov E=    -424.4896213     t=   830312.9
Qu     205280 E=     -411.6551393665 steps=  775 RMS= 0.98970E-03 Markov E=    -424.4896213     t=   830315.6
Qu     205281 E=     -419.4949096262 steps=  438 RMS= 0.99008E-03 Markov E=    -424.4896213     t=   830316.9
Qu     205282 E=     -415.4967132290 steps=  384 RMS= 0.92073E-03 Markov E=    -424.4896213     t=   830317.9
Qu     205283 E=     -424.4896279267 steps=  321 RMS= 0.86299E-03 Markov E=    -424.4896213     t=   830318.8
Qu     205284 E=     -424.4896246420 steps=  297 RMS= 0.91289E-03 Markov E=    -424.4896279     t=   830319.5
Qu     205285 E=     -409.3593860579 steps=  520 RMS= 0.94731E-03 Markov E=    -424.4896246     t=   830321.2
Qu     205286 E=     -418.5782726175 steps=  446 RMS= 0.75243E-03 Markov E=    -424.4896246     t=   830322.5
Qu     205287 E=     -418.5782634014 steps=  374 RMS= 0.88313E-03 Markov E=    -424.4896246     t=   830323.5
Qu     205288 E=     -418.5782642937 steps=  341 RMS= 0.99685E-03 Markov E=    -424.4896246     t=   830324.4
Qu     205289 E=     -424.4896507167 steps=  432 RMS= 0.69606E-03 Markov E=    -424.4896246     t=   830325.6
Qu     205290 E=     -410.2929621583 steps=  778 RMS= 0.88949E-03 Markov E=    -424.4896507     t=   830328.4
Qu     205291 E=     -372.8254391569 steps=  810 RMS= 0.91714E-03 Markov E=    -424.4896507     t=   830331.3
Qu     205292 E=     -416.0053247052 steps=  447 RMS= 0.99647E-03 Markov E=    -424.4896507     t=   830332.6
Qu     205293 E=     -416.0049377024 steps=  566 RMS= 0.94681E-03 Markov E=    -424.4896507     t=   830334.5
Qu     205294 E=     -415.6176466215 steps=  322 RMS= 0.86558E-03 Markov E=    -424.4896507     t=   830335.3
Qu     205295 E=     -416.0790177882 steps=  394 RMS= 0.99444E-03 Markov E=    -424.4896507     t=   830336.4
Qu     205296 E=     -419.7728505693 steps=  683 RMS= 0.96521E-03 Markov E=    -424.4896507     t=   830338.7
Qu     205297 E=     -415.7620675892 steps=  736 RMS= 0.88711E-03 Markov E=    -424.4896507     t=   830341.3
Qu     205298 E=     -417.7156084700 steps=  405 RMS= 0.95537E-03 Markov E=    -424.4896507     t=   830342.5
Qu     205299 E=     -418.8555135424 steps=  426 RMS= 0.73383E-03 Markov E=    -424.4896507     t=   830343.7
Qu     205300 E=     -422.2642334637 steps=  295 RMS= 0.92523E-03 Markov E=    -424.4896507     t=   830344.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     205301 E=     -398.2974043442 steps=  609 RMS= 0.77740E-03 Markov E=    -424.4896507     t=   830346.4
Qu     205302 E=     -424.4896500731 steps=  443 RMS= 0.97259E-03 Markov E=    -424.4896507     t=   830347.7
Qu     205303 E=     -416.0053467788 steps=  444 RMS= 0.94662E-03 Markov E=    -424.4896501     t=   830349.0
Qu     205304 E=     -415.0071700605 steps=  342 RMS= 0.86242E-03 Markov E=    -424.4896501     t=   830349.9
Qu     205305 E=     -407.6027262460 steps=  530 RMS= 0.94148E-03 Markov E=    -424.4896501     t=   830351.5
Qu     205306 E=     -424.4896146375 steps=  280 RMS= 0.92132E-03 Markov E=    -424.4896501     t=   830352.2
Qu     205307 E=     -416.4207646079 steps=  330 RMS= 0.90829E-03 Markov E=    -424.4896146     t=   830353.1
Qu     205308 E=     -424.4896441749 steps=  425 RMS= 0.89748E-03 Markov E=    -424.4896146     t=   830354.3
Qu     205309 E=     -416.6182048621 steps=  501 RMS= 0.72383E-03 Markov E=    -424.4896442     t=   830355.8
Qu     205310 E=     -424.4896523020 steps=  437 RMS= 0.72969E-03 Markov E=    -424.4896442     t=   830357.1
Qu     205311 E=     -424.4896316474 steps=  262 RMS= 0.78394E-03 Markov E=    -424.4896523     t=   830357.7
Qu     205312 E=     -417.7156532654 steps=  593 RMS= 0.96911E-03 Markov E=    -424.4896316     t=   830359.7
Qu     205313 E=     -424.4896418576 steps=  387 RMS= 0.92680E-03 Markov E=    -424.4896316     t=   830360.7
Qu     205314 E=     -415.7620935147 steps=  581 RMS= 0.95251E-03 Markov E=    -424.4896419     t=   830362.6
Qu     205315 E=     -418.2613231741 steps=  438 RMS= 0.64339E-03 Markov E=    -424.4896419     t=   830363.9
Qu     205316 E=     -418.5782686086 steps=  317 RMS= 0.98314E-03 Markov E=    -424.4896419     t=   830364.7
Qu     205317 E=     -415.0071943670 steps=  378 RMS= 0.99447E-03 Markov E=    -424.4896419     t=   830365.8
Qu     205318 E=     -418.5782679984 steps=  361 RMS= 0.89516E-03 Markov E=    -424.4896419     t=   830366.7
Qu     205319 E=     -424.4896262926 steps=  404 RMS= 0.96328E-03 Markov E=    -424.4896419     t=   830367.8
Qu     205320 E=     -425.9963949881 steps=  297 RMS= 0.87648E-03 Markov E=    -424.4896263     t=   830368.6
Qu     205321 E=     -425.9963964006 steps=  424 RMS= 0.98676E-03 Markov E=    -425.9963950     t=   830369.8
Qu     205322 E=     -415.6176760767 steps=  333 RMS= 0.79603E-03 Markov E=    -425.9963964     t=   830370.7
Qu     205323 E=     -407.6069466627 steps=  422 RMS= 0.90922E-03 Markov E=    -425.9963964     t=   830371.9
Qu     205324 E=     -416.0049282368 steps=  371 RMS= 0.94663E-03 Markov E=    -425.9963964     t=   830372.9
Qu     205325 E=     -419.4949186853 steps=  377 RMS= 0.96283E-03 Markov E=    -425.9963964     t=   830373.9
Qu     205326 E=     -415.2190010328 steps=  443 RMS= 0.98210E-03 Markov E=    -425.9963964     t=   830375.2
Qu     205327 E=     -418.2805369350 steps=  388 RMS= 0.89667E-03 Markov E=    -425.9963964     t=   830376.3
Qu     205328 E=     -419.4948834492 steps=  309 RMS= 0.96021E-03 Markov E=    -425.9963964     t=   830377.1
Qu     205329 E=     -413.4503513150 steps=  335 RMS= 0.69529E-03 Markov E=    -425.9963964     t=   830377.9
Qu     205330 E=     -413.5836776385 steps= 1126 RMS= 0.92333E-03 Markov E=    -425.9963964     t=   830382.3
Qu     205331 E=     -407.9995027655 steps=  477 RMS= 0.92699E-03 Markov E=    -425.9963964     t=   830383.7
Qu     205332 E=     -419.7729004544 steps=  488 RMS= 0.96369E-03 Markov E=    -425.9963964     t=   830385.2
Qu     205333 E=     -419.3274298610 steps=  443 RMS= 0.94191E-03 Markov E=    -425.9963964     t=   830386.5
Qu     205334 E=     -418.4483919707 steps=  389 RMS= 0.85234E-03 Markov E=    -425.9963964     t=   830387.6
Qu     205335 E=     -425.9963890621 steps=  301 RMS= 0.93536E-03 Markov E=    -425.9963964     t=   830388.3
Qu     205336 E=     -419.3274302430 steps=  415 RMS= 0.91873E-03 Markov E=    -425.9963891     t=   830389.5
Qu     205337 E=     -425.9963806751 steps=  274 RMS= 0.80594E-03 Markov E=    -425.9963891     t=   830390.2
Qu     205338 E=     -402.5003522290 steps=  629 RMS= 0.67456E-03 Markov E=    -425.9963807     t=   830392.3
Qu     205339 E=     -425.9963898063 steps=  371 RMS= 0.80700E-03 Markov E=    -425.9963807     t=   830393.3
Qu     205340 E=     -414.9972670961 steps=  327 RMS= 0.79441E-03 Markov E=    -425.9963898     t=   830394.1
Qu     205341 E=     -419.3274414038 steps=  539 RMS= 0.89560E-03 Markov E=    -425.9963898     t=   830395.8
Qu     205342 E=     -415.2190064380 steps=  839 RMS= 0.92721E-03 Markov E=    -425.9963898     t=   830398.9
Qu     205343 E=     -416.0053444425 steps=  435 RMS= 0.83605E-03 Markov E=    -425.9963898     t=   830400.1
Qu     205344 E=     -425.9963700805 steps=  452 RMS= 0.83015E-03 Markov E=    -425.9963898     t=   830401.4
Qu     205345 E=     -408.6150000468 steps=  651 RMS= 0.70730E-03 Markov E=    -425.9963701     t=   830403.7
Qu     205346 E=     -412.1329127093 steps=  486 RMS= 0.94810E-03 Markov E=    -425.9963701     t=   830405.1
Qu     205347 E=     -422.2642221670 steps=  645 RMS= 0.91273E-03 Markov E=    -425.9963701     t=   830407.3
Qu     205348 E=     -412.1246493604 steps=  713 RMS= 0.97388E-03 Markov E=    -425.9963701     t=   830409.8
Qu     205349 E=     -413.5783767081 steps=  366 RMS= 0.89461E-03 Markov E=    -425.9963701     t=   830410.8
Qu     205350 E=     -419.3274314458 steps=  486 RMS= 0.97766E-03 Markov E=    -425.9963701     t=   830412.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     205351 E=     -422.2642581176 steps=  418 RMS= 0.80738E-03 Markov E=    -425.9963701     t=   830413.4
Qu     205352 E=     -422.2642285996 steps=  488 RMS= 0.92197E-03 Markov E=    -422.2642581     t=   830414.9
Qu     205353 E=     -418.3391127597 steps=  519 RMS= 0.93438E-03 Markov E=    -422.2642286     t=   830416.6
Qu     205354 E=     -425.9963910174 steps=  365 RMS= 0.89922E-03 Markov E=    -422.2642286     t=   830417.5
Qu     205355 E=     -416.0049425954 steps=  722 RMS= 0.78312E-03 Markov E=    -425.9963910     t=   830420.1
Qu     205356 E=     -415.4678163326 steps=  341 RMS= 0.88551E-03 Markov E=    -425.9963910     t=   830421.0
Qu     205357 E=     -425.9963690458 steps=  250 RMS= 0.92667E-03 Markov E=    -425.9963910     t=   830421.6
Qu     205358 E=     -416.2622197245 steps=  574 RMS= 0.97962E-03 Markov E=    -425.9963690     t=   830423.5
Qu     205359 E=     -422.1730087198 steps=  610 RMS= 0.96819E-03 Markov E=    -425.9963690     t=   830425.5
Qu     205360 E=     -407.5544642233 steps=  503 RMS= 0.58374E-03 Markov E=    -425.9963690     t=   830427.0
Qu     205361 E=     -409.9272164698 steps=  855 RMS= 0.89492E-03 Markov E=    -425.9963690     t=   830430.1
Qu     205362 E=     -425.9963793193 steps=  319 RMS= 0.98089E-03 Markov E=    -425.9963690     t=   830431.0
Qu     205363 E=     -404.5043166635 steps=  448 RMS= 0.69816E-03 Markov E=    -425.9963793     t=   830432.3
Qu     205364 E=     -425.9963888316 steps=  269 RMS= 0.94251E-03 Markov E=    -425.9963793     t=   830432.9
Qu     205365 E=     -419.3274153754 steps=  487 RMS= 0.78559E-03 Markov E=    -425.9963888     t=   830434.4
Qu     205366 E=     -419.3274279895 steps=  478 RMS= 0.89414E-03 Markov E=    -425.9963888     t=   830435.9
Qu     205367 E=     -423.0164003276 steps=  297 RMS= 0.89140E-03 Markov E=    -425.9963888     t=   830436.6
Qu     205368 E=     -425.9963673004 steps=  289 RMS= 0.93009E-03 Markov E=    -425.9963888     t=   830437.3
Qu     205369 E=     -425.9963728820 steps=  250 RMS= 0.86416E-03 Markov E=    -425.9963673     t=   830437.9
Qu     205370 E=     -425.9963644962 steps=  348 RMS= 0.81055E-03 Markov E=    -425.9963729     t=   830439.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205371  did not converge
Qu     205371 E=   147385.6630727359 steps= 5971 RMS= 0.16719E-02 Markov E=    -425.9963645     t=   830465.7
Qu     205372 E=     -391.6600393625 steps=  664 RMS= 0.95533E-03 Markov E=    -425.9963645     t=   830467.9
Qu     205373 E=     -418.4484000504 steps=  455 RMS= 0.75058E-03 Markov E=    -425.9963645     t=   830469.3
Qu     205374 E=     -408.2644323978 steps=  777 RMS= 0.98784E-03 Markov E=    -425.9963645     t=   830472.1
Qu     205375 E=     -425.9953249822 steps=  778 RMS= 0.88152E-03 Markov E=    -425.9963645     t=   830475.0
Qu     205376 E=     -422.2641129351 steps=  486 RMS= 0.80995E-03 Markov E=    -425.9953250     t=   830476.5
Qu     205377 E=     -416.0048355026 steps=  564 RMS= 0.98026E-03 Markov E=    -422.2641129     t=   830478.3
Qu     205378 E=     -422.1729734246 steps=  626 RMS= 0.66323E-03 Markov E=    -422.2641129     t=   830480.5
Qu     205379 E=     -424.0832157698 steps=  636 RMS= 0.95582E-03 Markov E=    -422.1729734     t=   830482.6
Qu     205380 E=     -416.9795466997 steps= 1011 RMS= 0.95999E-03 Markov E=    -424.0832158     t=   830486.6
Qu     205381 E=     -411.1281873445 steps=  634 RMS= 0.99732E-03 Markov E=    -424.0832158     t=   830488.7
Qu     205382 E=     -414.0983906752 steps=  859 RMS= 0.70597E-03 Markov E=    -424.0832158     t=   830491.9
Qu     205383 E=     -409.7278363722 steps= 2552 RMS= 0.94516E-03 Markov E=    -424.0832158     t=   830502.9
Qu     205384 E=     -422.6079265568 steps=  619 RMS= 0.89392E-03 Markov E=    -424.0832158     t=   830505.0
Qu     205385 E=     -424.4701608226 steps=  644 RMS= 0.91273E-03 Markov E=    -424.0832158     t=   830507.3
Qu     205386 E=     -415.5945866707 steps= 1020 RMS= 0.93940E-03 Markov E=    -424.4701608     t=   830511.3
Qu     205387 E=     -415.7112953172 steps=  584 RMS= 0.95845E-03 Markov E=    -424.4701608     t=   830513.2
Qu     205388 E=     -417.9411044078 steps= 1521 RMS= 0.95344E-03 Markov E=    -424.4701608     t=   830519.5
Qu     205389 E=     -405.9814194019 steps=  778 RMS= 0.95298E-03 Markov E=    -424.4701608     t=   830522.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205390  did not converge
Qu     205390 E=   401917.7683671764 steps= 8090 RMS= 0.41775E-01 Markov E=    -424.4701608     t=   830567.3
Qu     205391 E=     -424.4521377365 steps=  344 RMS= 0.87823E-03 Markov E=    -424.4701608     t=   830568.4
Qu     205392 E=     -414.0942482557 steps=  869 RMS= 0.85726E-03 Markov E=    -424.4521377     t=   830572.1
Qu     205393 E=     -418.5510972344 steps=  548 RMS= 0.98408E-03 Markov E=    -424.4521377     t=   830574.1
Qu     205394 E=     -416.3726887087 steps=  746 RMS= 0.76435E-03 Markov E=    -424.4521377     t=   830577.2
Qu     205395 E=     -419.7718748455 steps=  772 RMS= 0.73890E-03 Markov E=    -424.4521377     t=   830580.5
WARNING - Quench  205396  did not converge
Qu     205396 E=   418882.8529254223 steps=10000 RMS= 0.27129E-01 Markov E=    -424.4521377     t=   830635.8
Qu     205397 E=     -424.4983039916 steps=  488 RMS= 0.99081E-03 Markov E=    -424.4521377     t=   830637.4
Qu     205398 E=     -402.1502101010 steps= 1156 RMS= 0.73666E-03 Markov E=    -424.4983040     t=   830642.6
Qu     205399 E=     -424.4982665729 steps=  562 RMS= 0.99044E-03 Markov E=    -424.4983040     t=   830644.7
Qu     205400 E=     -417.7723860833 steps=  485 RMS= 0.83292E-03 Markov E=    -424.4982666     t=   830646.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     205401 E=     -414.4501040959 steps=  745 RMS= 0.89096E-03 Markov E=    -424.4982666     t=   830649.4
Qu     205402 E=     -424.4922834204 steps= 1200 RMS= 0.75617E-03 Markov E=    -424.4982666     t=   830655.4
Qu     205403 E=     -418.5525421697 steps=  692 RMS= 0.80133E-03 Markov E=    -424.4922834     t=   830658.3
Qu     205404 E=     -415.6797271326 steps=  944 RMS= 0.81829E-03 Markov E=    -424.4922834     t=   830662.5
Qu     205405 E=     -401.8863577624 steps=  861 RMS= 0.72859E-03 Markov E=    -424.4922834     t=   830666.2
Qu     205406 E=     -417.6452718519 steps=  642 RMS= 0.81198E-03 Markov E=    -424.4922834     t=   830668.8
Qu     205407 E=     -418.5421186979 steps=  670 RMS= 0.80561E-03 Markov E=    -424.4922834     t=   830671.5
Qu     205408 E=     -418.0132162132 steps=  636 RMS= 0.80120E-03 Markov E=    -424.4922834     t=   830674.0
Qu     205409 E=     -418.5199720751 steps= 1145 RMS= 0.98008E-03 Markov E=    -424.4922834     t=   830679.4
Qu     205410 E=     -424.4880062380 steps=  760 RMS= 0.79959E-03 Markov E=    -424.4922834     t=   830682.7
Qu     205411 E=     -403.1400236990 steps=  764 RMS= 0.44008E-03 Markov E=    -424.4880062     t=   830685.8
Qu     205412 E=     -424.4967251106 steps= 1382 RMS= 0.71669E-03 Markov E=    -424.4880062     t=   830693.0
Qu     205413 E=     -424.4981949209 steps=  462 RMS= 0.95956E-03 Markov E=    -424.4967251     t=   830694.5
Qu     205414 E=     -412.4527882972 steps=  596 RMS= 0.96461E-03 Markov E=    -424.4981949     t=   830696.8
Qu     205415 E=     -416.0990080308 steps=  799 RMS= 0.99486E-03 Markov E=    -424.4981949     t=   830700.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205416  did not converge
Qu     205416 E=   414806.2964536244 steps= 7411 RMS= 0.72506E-02 Markov E=    -424.4981949     t=   830741.3
Qu     205417 E=     -418.5568858293 steps=  432 RMS= 0.96693E-03 Markov E=    -424.4981949     t=   830742.7
Qu     205418 E=     -406.5640299331 steps= 1481 RMS= 0.88566E-03 Markov E=    -424.4981949     t=   830749.7
Qu     205419 E=     -424.4982030147 steps=  384 RMS= 0.93750E-03 Markov E=    -424.4981949     t=   830750.9
Qu     205420 E=     -424.4983165140 steps=  314 RMS= 0.92638E-03 Markov E=    -424.4982030     t=   830751.7
Qu     205421 E=     -416.7252358242 steps=  514 RMS= 0.96653E-03 Markov E=    -424.4983165     t=   830753.5
Qu     205422 E=     -418.6021629363 steps=  435 RMS= 0.89726E-03 Markov E=    -424.4983165     t=   830754.9
Qu     205423 E=     -418.5569122123 steps=  403 RMS= 0.96647E-03 Markov E=    -424.4983165     t=   830756.1
Qu     205424 E=     -409.1817146922 steps=  965 RMS= 0.99144E-03 Markov E=    -424.4983165     t=   830760.4
Qu     205425 E=     -424.4983331807 steps=  454 RMS= 0.89701E-03 Markov E=    -424.4983165     t=   830761.9
Qu     205426 E=     -415.8055795237 steps=  414 RMS= 0.95547E-03 Markov E=    -424.4983332     t=   830763.2
Qu     205427 E=     -424.4983008880 steps=  389 RMS= 0.96424E-03 Markov E=    -415.8055795     t=   830764.3
Qu     205428 E=     -417.7724164943 steps=  367 RMS= 0.96613E-03 Markov E=    -424.4983009     t=   830765.4
Qu     205429 E=     -424.4983278373 steps=  340 RMS= 0.75088E-03 Markov E=    -424.4983009     t=   830766.3
Qu     205430 E=     -422.6095059672 steps=  526 RMS= 0.88093E-03 Markov E=    -424.4983278     t=   830768.2
Qu     205431 E=     -416.4661020202 steps=  427 RMS= 0.93760E-03 Markov E=    -424.4983278     t=   830769.6
Qu     205432 E=     -424.4983377973 steps=  320 RMS= 0.76233E-03 Markov E=    -424.4983278     t=   830770.4
Qu     205433 E=     -418.5568960141 steps=  324 RMS= 0.99424E-03 Markov E=    -424.4983378     t=   830771.3
Qu     205434 E=     -417.7328808828 steps=  306 RMS= 0.92752E-03 Markov E=    -424.4983378     t=   830772.1
Qu     205435 E=     -411.9053639249 steps=  308 RMS= 0.98562E-03 Markov E=    -424.4983378     t=   830773.0
Qu     205436 E=     -414.6425137936 steps=  376 RMS= 0.93984E-03 Markov E=    -424.4983378     t=   830774.1
Qu     205437 E=     -418.6021625561 steps=  357 RMS= 0.97565E-03 Markov E=    -424.4983378     t=   830775.1
Qu     205438 E=     -400.8730672726 steps=  637 RMS= 0.95341E-03 Markov E=    -424.4983378     t=   830777.5
Qu     205439 E=     -411.1469985543 steps=  389 RMS= 0.94337E-03 Markov E=    -424.4983378     t=   830778.7
Qu     205440 E=     -407.1961725765 steps=  559 RMS= 0.89486E-03 Markov E=    -424.4983378     t=   830780.7
Qu     205441 E=     -402.5535241032 steps=  496 RMS= 0.93178E-03 Markov E=    -424.4983378     t=   830782.5
Qu     205442 E=     -411.2642724252 steps=  477 RMS= 0.93030E-03 Markov E=    -424.4983378     t=   830784.1
Qu     205443 E=     -414.0986708755 steps=  509 RMS= 0.97309E-03 Markov E=    -424.4983378     t=   830785.9
Qu     205444 E=     -418.5569118397 steps=  332 RMS= 0.96811E-03 Markov E=    -424.4983378     t=   830786.8
Qu     205445 E=     -424.4983316128 steps=  266 RMS= 0.87936E-03 Markov E=    -424.4983378     t=   830787.5
Qu     205446 E=     -416.3128840263 steps=  372 RMS= 0.95934E-03 Markov E=    -424.4983316     t=   830788.6
Qu     205447 E=     -408.6566995770 steps=  800 RMS= 0.95053E-03 Markov E=    -424.4983316     t=   830792.0
Qu     205448 E=     -418.8555172257 steps=  398 RMS= 0.77914E-03 Markov E=    -424.4983316     t=   830793.3
Qu     205449 E=     -424.4983407852 steps=  309 RMS= 0.70680E-03 Markov E=    -424.4983316     t=   830794.1
Qu     205450 E=     -421.7239772479 steps=  466 RMS= 0.86564E-03 Markov E=    -424.4983408     t=   830795.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     205451 E=     -424.4983195272 steps=  331 RMS= 0.99902E-03 Markov E=    -424.4983408     t=   830796.6
Qu     205452 E=     -418.5568848262 steps=  535 RMS= 0.92963E-03 Markov E=    -424.4983195     t=   830798.5
Qu     205453 E=     -410.0322538405 steps=  424 RMS= 0.87921E-03 Markov E=    -424.4983195     t=   830799.8
Qu     205454 E=     -419.0466353139 steps=  357 RMS= 0.85445E-03 Markov E=    -424.4983195     t=   830800.9
Qu     205455 E=     -417.8240189326 steps=  382 RMS= 0.96519E-03 Markov E=    -424.4983195     t=   830802.0
Qu     205456 E=     -424.4983186229 steps=  263 RMS= 0.72244E-03 Markov E=    -424.4983195     t=   830802.6
Qu     205457 E=     -421.7239545330 steps=  355 RMS= 0.75962E-03 Markov E=    -424.4983186     t=   830803.7
Qu     205458 E=     -414.3684660780 steps=  516 RMS= 0.89238E-03 Markov E=    -424.4983186     t=   830805.4
Qu     205459 E=     -410.5401292218 steps=  434 RMS= 0.96354E-03 Markov E=    -424.4983186     t=   830806.8
Qu     205460 E=     -424.4983437990 steps=  406 RMS= 0.86116E-03 Markov E=    -424.4983186     t=   830808.1
Qu     205461 E=     -418.5569010303 steps=  352 RMS= 0.86361E-03 Markov E=    -424.4983438     t=   830809.1
Qu     205462 E=     -418.6021382430 steps=  334 RMS= 0.92027E-03 Markov E=    -424.4983438     t=   830810.0
WARNING - Quench  205463  did not converge
Qu     205463 E=  1672511.3963457790 steps=10000 RMS=  3.7608     Markov E=    -424.4983438     t=   830866.3
Qu     205464 E=     -424.4982251053 steps=  605 RMS= 0.80347E-03 Markov E=    -424.4983438     t=   830868.6
Qu     205465 E=     -414.5164875649 steps= 1151 RMS= 0.95365E-03 Markov E=    -424.4982251     t=   830873.9
Qu     205466 E=     -424.4982933553 steps=  403 RMS= 0.97269E-03 Markov E=    -424.4982251     t=   830875.1
Qu     205467 E=     -422.6096426582 steps=  428 RMS= 0.94890E-03 Markov E=    -424.4982934     t=   830876.4
Qu     205468 E=     -417.7724166057 steps=  360 RMS= 0.94846E-03 Markov E=    -424.4982934     t=   830877.5
Qu     205469 E=     -415.7169162887 steps=  500 RMS= 0.69130E-03 Markov E=    -424.4982934     t=   830879.2
Qu     205470 E=     -418.6021492733 steps=  550 RMS= 0.90822E-03 Markov E=    -424.4982934     t=   830881.2
Qu     205471 E=     -408.0218996789 steps=  781 RMS= 0.64042E-03 Markov E=    -424.4982934     t=   830884.6
Qu     205472 E=     -424.4983264965 steps=  316 RMS= 0.72617E-03 Markov E=    -424.4982934     t=   830885.4
Qu     205473 E=     -424.4982985030 steps=  405 RMS= 0.88740E-03 Markov E=    -424.4983265     t=   830886.7
Qu     205474 E=     -415.7097577839 steps=  421 RMS= 0.91183E-03 Markov E=    -424.4982985     t=   830888.0
Qu     205475 E=     -418.5569047477 steps=  424 RMS= 0.90566E-03 Markov E=    -424.4982985     t=   830889.3
Qu     205476 E=     -419.4939291760 steps=  688 RMS= 0.73363E-03 Markov E=    -424.4982985     t=   830892.1
Qu     205477 E=     -416.5838587910 steps=  613 RMS= 0.79803E-03 Markov E=    -424.4982985     t=   830894.4
Qu     205478 E=     -411.2510884435 steps=  500 RMS= 0.96825E-03 Markov E=    -424.4982985     t=   830896.1
Qu     205479 E=     -411.9053579670 steps=  359 RMS= 0.97215E-03 Markov E=    -424.4982985     t=   830897.2
Qu     205480 E=     -417.7723859153 steps=  376 RMS= 0.98482E-03 Markov E=    -424.4982985     t=   830898.3
Qu     205481 E=     -411.7998695198 steps=  640 RMS= 0.85629E-03 Markov E=    -424.4982985     t=   830900.8
Qu     205482 E=     -424.4983226736 steps=  565 RMS= 0.93571E-03 Markov E=    -424.4982985     t=   830902.9
Qu     205483 E=     -424.4982751392 steps=  317 RMS= 0.86527E-03 Markov E=    -424.4983227     t=   830903.8
Qu     205484 E=     -416.3177017042 steps=  418 RMS= 0.98833E-03 Markov E=    -424.4982751     t=   830905.1
Qu     205485 E=     -408.1768142162 steps=  538 RMS= 0.97608E-03 Markov E=    -424.4982751     t=   830907.0
Qu     205486 E=     -408.0139604339 steps=  624 RMS= 0.63562E-03 Markov E=    -424.4982751     t=   830909.5
Qu     205487 E=     -416.7252334550 steps=  510 RMS= 0.88326E-03 Markov E=    -424.4982751     t=   830911.3
Qu     205488 E=     -424.4983347317 steps=  372 RMS= 0.88937E-03 Markov E=    -424.4982751     t=   830912.4
Qu     205489 E=     -415.7097683455 steps=  486 RMS= 0.89757E-03 Markov E=    -424.4983347     t=   830914.0
WARNING - Quench  205490  did not converge
Qu     205490 E=  1752585.4845241610 steps=10000 RMS=  1.4125     Markov E=    -424.4983347     t=   830970.1
Qu     205491 E=     -411.2125072757 steps= 1092 RMS= 0.87000E-03 Markov E=    -424.4983347     t=   830975.2
Qu     205492 E=     -418.5568898424 steps=  421 RMS= 0.82813E-03 Markov E=    -424.4983347     t=   830976.5
Qu     205493 E=     -417.7718857385 steps=  913 RMS= 0.86754E-03 Markov E=    -424.4983347     t=   830980.6
Qu     205494 E=     -424.4982672928 steps=  247 RMS= 0.82310E-03 Markov E=    -424.4983347     t=   830981.2
Qu     205495 E=     -418.6015758230 steps=  864 RMS= 0.92376E-03 Markov E=    -424.4982673     t=   830985.0
Qu     205496 E=     -418.5564384938 steps=  657 RMS= 0.75593E-03 Markov E=    -424.4982673     t=   830987.6
Qu     205497 E=     -424.4983219024 steps=  338 RMS= 0.96983E-03 Markov E=    -424.4982673     t=   830988.5
Qu     205498 E=     -424.4983156865 steps=  345 RMS= 0.82544E-03 Markov E=    -424.4983219     t=   830989.5
Qu     205499 E=     -404.2778820837 steps=  580 RMS= 0.85760E-03 Markov E=    -424.4983157     t=   830991.7
Qu     205500 E=     -415.4857283225 steps=  389 RMS= 0.95362E-03 Markov E=    -424.4983157     t=   830992.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     205501 E=     -416.6140760671 steps=  686 RMS= 0.89610E-03 Markov E=    -424.4983157     t=   830995.7
Qu     205502 E=     -412.6357780372 steps=  629 RMS= 0.95506E-03 Markov E=    -424.4983157     t=   830998.2
Qu     205503 E=     -404.0039239769 steps=  429 RMS= 0.92146E-03 Markov E=    -424.4983157     t=   830999.5
Qu     205504 E=     -417.7723924153 steps=  360 RMS= 0.67484E-03 Markov E=    -424.4983157     t=   831000.6
Qu     205505 E=     -417.8905336596 steps=  524 RMS= 0.98878E-03 Markov E=    -424.4983157     t=   831002.5
Qu     205506 E=     -416.7252259330 steps=  505 RMS= 0.60861E-03 Markov E=    -424.4983157     t=   831004.2
Qu     205507 E=     -407.8713034339 steps=  403 RMS= 0.84431E-03 Markov E=    -424.4983157     t=   831005.5
Qu     205508 E=     -417.7724130073 steps=  409 RMS= 0.99503E-03 Markov E=    -424.4983157     t=   831006.7
Qu     205509 E=     -424.4983370460 steps=  379 RMS= 0.90106E-03 Markov E=    -424.4983157     t=   831007.8
Qu     205510 E=     -415.7113184298 steps=  425 RMS= 0.81590E-03 Markov E=    -424.4983370     t=   831009.2
Qu     205511 E=     -408.5650539220 steps=  575 RMS= 0.92114E-03 Markov E=    -424.4983370     t=   831011.3
Qu     205512 E=     -415.5864313147 steps=  405 RMS= 0.94894E-03 Markov E=    -424.4983370     t=   831012.5
Qu     205513 E=     -424.4983047661 steps=  295 RMS= 0.93539E-03 Markov E=    -424.4983370     t=   831013.3
Qu     205514 E=     -414.6424868937 steps=  373 RMS= 0.79013E-03 Markov E=    -424.4983048     t=   831014.4
Qu     205515 E=     -422.7896933581 steps=  669 RMS= 0.90482E-03 Markov E=    -424.4983048     t=   831017.1
Qu     205516 E=     -416.1319547787 steps=  447 RMS= 0.83961E-03 Markov E=    -422.7896934     t=   831018.6
Qu     205517 E=     -422.7896957776 steps=  346 RMS= 0.82529E-03 Markov E=    -422.7896934     t=   831019.6
Qu     205518 E=     -422.7897040483 steps=  384 RMS= 0.80419E-03 Markov E=    -422.7896958     t=   831020.7
Qu     205519 E=     -418.6020735434 steps=  620 RMS= 0.77780E-03 Markov E=    -422.7897040     t=   831023.1
Qu     205520 E=     -422.7896742262 steps=  349 RMS= 0.87004E-03 Markov E=    -422.7897040     t=   831024.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205521  did not converge
Qu     205521 E=     -391.5268239994 steps=  996 RMS= 0.13441E-02 Markov E=    -422.7896742     t=   831028.7
Qu     205522 E=     -415.7097673274 steps=  708 RMS= 0.88300E-03 Markov E=    -422.7896742     t=   831031.6
Qu     205523 E=     -416.9809751737 steps=  421 RMS= 0.76732E-03 Markov E=    -422.7896742     t=   831033.0
Qu     205524 E=     -413.6376833088 steps=  447 RMS= 0.98503E-03 Markov E=    -422.7896742     t=   831034.4
Qu     205525 E=     -404.1675912049 steps=  486 RMS= 0.97072E-03 Markov E=    -422.7896742     t=   831036.1
Qu     205526 E=     -417.7724082653 steps=  346 RMS= 0.96920E-03 Markov E=    -422.7896742     t=   831037.1
Qu     205527 E=     -424.4983353410 steps=  311 RMS= 0.93782E-03 Markov E=    -422.7896742     t=   831037.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205528  did not converge
Qu     205528 E=  1046645.7938729040 steps=  195 RMS=  207.36     Markov E=    -424.4983353     t=   831038.9
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     205529 E=     -424.4983265904 steps=  276 RMS= 0.88422E-03 Markov E=    -424.4983353     t=   831039.6
Qu     205530 E=     -417.3838358820 steps=  367 RMS= 0.64232E-03 Markov E=    -424.4983266     t=   831040.6
Qu     205531 E=     -418.4955845063 steps=  357 RMS= 0.97370E-03 Markov E=    -424.4983266     t=   831041.7
Qu     205532 E=     -424.0843821117 steps=  335 RMS= 0.99355E-03 Markov E=    -424.4983266     t=   831042.6
Qu     205533 E=     -424.4983300786 steps=  284 RMS= 0.82447E-03 Markov E=    -424.4983266     t=   831043.3
Qu     205534 E=     -418.6021452541 steps=  322 RMS= 0.82024E-03 Markov E=    -424.4983301     t=   831044.2
Qu     205535 E=     -417.7328590411 steps=  297 RMS= 0.98733E-03 Markov E=    -424.4983301     t=   831045.0
Qu     205536 E=     -417.7724376782 steps=  367 RMS= 0.63230E-03 Markov E=    -424.4983301     t=   831046.1
Qu     205537 E=     -424.4983082091 steps=  267 RMS= 0.93948E-03 Markov E=    -424.4983301     t=   831046.8
Qu     205538 E=     -414.6137021376 steps=  363 RMS= 0.96379E-03 Markov E=    -424.4983082     t=   831047.8
Qu     205539 E=     -415.7113386986 steps=  657 RMS= 0.97769E-03 Markov E=    -424.4983082     t=   831050.3
Qu     205540 E=     -417.7723779170 steps=  253 RMS= 0.88823E-03 Markov E=    -424.4983082     t=   831051.0
Qu     205541 E=     -424.4983414680 steps=  307 RMS= 0.90570E-03 Markov E=    -424.4983082     t=   831051.8
Qu     205542 E=     -411.2511633801 steps=  487 RMS= 0.93825E-03 Markov E=    -424.4983415     t=   831053.4
Qu     205543 E=     -418.6021446170 steps=  347 RMS= 0.96063E-03 Markov E=    -424.4983415     t=   831054.4
Qu     205544 E=     -424.4983435277 steps=  313 RMS= 0.80581E-03 Markov E=    -424.4983415     t=   831055.3
Qu     205545 E=     -405.6506597956 steps=  651 RMS= 0.95057E-03 Markov E=    -424.4983435     t=   831057.8
Qu     205546 E=     -419.0466445628 steps=  482 RMS= 0.91914E-03 Markov E=    -424.4983435     t=   831059.5
Qu     205547 E=     -391.1326346787 steps=  805 RMS= 0.62053E-03 Markov E=    -424.4983435     t=   831062.9
Qu     205548 E=     -422.6094183247 steps=  719 RMS= 0.92564E-03 Markov E=    -424.4983435     t=   831065.9
Qu     205549 E=     -424.4983075271 steps=  314 RMS= 0.97138E-03 Markov E=    -424.4983435     t=   831066.7
Qu     205550 E=     -418.5568775945 steps=  659 RMS= 0.92957E-03 Markov E=    -424.4983075     t=   831069.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     205551 E=     -417.7724232818 steps=  351 RMS= 0.85806E-03 Markov E=    -424.4983075     t=   831070.4
Qu     205552 E=     -408.9253646256 steps=  530 RMS= 0.78333E-03 Markov E=    -424.4983075     t=   831072.3
Qu     205553 E=     -424.4983265180 steps=  307 RMS= 0.91628E-03 Markov E=    -424.4983075     t=   831073.1
Qu     205554 E=     -424.4983371943 steps=  290 RMS= 0.90760E-03 Markov E=    -424.4983265     t=   831073.9
Qu     205555 E=     -411.9576096001 steps=  287 RMS= 0.99286E-03 Markov E=    -424.4983372     t=   831074.6
Qu     205556 E=     -417.7724309553 steps=  325 RMS= 0.84710E-03 Markov E=    -424.4983372     t=   831075.5
Qu     205557 E=     -412.0459586041 steps=  439 RMS= 0.95996E-03 Markov E=    -424.4983372     t=   831076.9
Qu     205558 E=     -424.4983385372 steps=  343 RMS= 0.93798E-03 Markov E=    -424.4983372     t=   831077.9
Qu     205559 E=     -418.6287619782 steps=  394 RMS= 0.95111E-03 Markov E=    -424.4983385     t=   831079.1
Qu     205560 E=     -416.5391662144 steps=  362 RMS= 0.96679E-03 Markov E=    -424.4983385     t=   831080.1
Qu     205561 E=     -418.5569149652 steps=  334 RMS= 0.84331E-03 Markov E=    -424.4983385     t=   831081.1
Qu     205562 E=     -413.4809910767 steps=  596 RMS= 0.84130E-03 Markov E=    -424.4983385     t=   831083.3
Qu     205563 E=     -398.4988733547 steps=  476 RMS= 0.85449E-03 Markov E=    -424.4983385     t=   831084.9
Qu     205564 E=     -417.1867074685 steps=  503 RMS= 0.93922E-03 Markov E=    -424.4983385     t=   831086.7
Qu     205565 E=     -419.0466026157 steps=  510 RMS= 0.94802E-03 Markov E=    -424.4983385     t=   831088.5
Qu     205566 E=     -422.6096509387 steps=  322 RMS= 0.96234E-03 Markov E=    -424.4983385     t=   831089.4
Qu     205567 E=     -417.7724373197 steps=  319 RMS= 0.91900E-03 Markov E=    -424.4983385     t=   831090.2
Qu     205568 E=     -409.2141732582 steps=  646 RMS= 0.74751E-03 Markov E=    -424.4983385     t=   831092.8
Qu     205569 E=     -414.0309525772 steps=  418 RMS= 0.95914E-03 Markov E=    -424.4983385     t=   831094.1
Qu     205570 E=     -418.5568799849 steps=  373 RMS= 0.98141E-03 Markov E=    -424.4983385     t=   831095.2
Qu     205571 E=     -424.4983393620 steps=  295 RMS= 0.90419E-03 Markov E=    -424.4983385     t=   831096.0
Qu     205572 E=     -415.1367595346 steps=  357 RMS= 0.90726E-03 Markov E=    -424.4983394     t=   831097.0
Qu     205573 E=     -424.0843945690 steps=  313 RMS= 0.91715E-03 Markov E=    -424.4983394     t=   831097.8
Qu     205574 E=     -424.4983349017 steps=  366 RMS= 0.92577E-03 Markov E=    -424.0843946     t=   831098.9
Qu     205575 E=     -417.7724351099 steps=  336 RMS= 0.75410E-03 Markov E=    -424.4983349     t=   831099.8
Qu     205576 E=     -417.1437317581 steps=  458 RMS= 0.93649E-03 Markov E=    -424.4983349     t=   831101.3
Qu     205577 E=     -424.4983261703 steps=  294 RMS= 0.96500E-03 Markov E=    -424.4983349     t=   831102.1
Qu     205578 E=     -424.4983290200 steps=  287 RMS= 0.92908E-03 Markov E=    -424.4983262     t=   831102.9
Qu     205579 E=     -419.0465885290 steps=  362 RMS= 0.98095E-03 Markov E=    -424.4983290     t=   831103.9
Qu     205580 E=     -424.4983425204 steps=  309 RMS= 0.92844E-03 Markov E=    -424.4983290     t=   831104.8
Qu     205581 E=     -422.6096596971 steps=  328 RMS= 0.85811E-03 Markov E=    -424.4983425     t=   831105.7
Qu     205582 E=     -422.6096637142 steps=  301 RMS= 0.98241E-03 Markov E=    -422.6096597     t=   831106.5
Qu     205583 E=     -422.6096433553 steps=  290 RMS= 0.77076E-03 Markov E=    -422.6096637     t=   831107.2
Qu     205584 E=     -414.9020302962 steps=  395 RMS= 0.79335E-03 Markov E=    -422.6096434     t=   831108.5
Qu     205585 E=     -417.5327633463 steps=  316 RMS= 0.90549E-03 Markov E=    -422.6096434     t=   831109.4
Qu     205586 E=     -416.0053494494 steps=  608 RMS= 0.84682E-03 Markov E=    -422.6096434     t=   831111.7
Qu     205587 E=     -422.6096230386 steps=  294 RMS= 0.91763E-03 Markov E=    -422.6096434     t=   831112.4
Qu     205588 E=     -415.9507587031 steps=  523 RMS= 0.95179E-03 Markov E=    -422.6096230     t=   831114.3
Qu     205589 E=     -417.8240207692 steps=  457 RMS= 0.99393E-03 Markov E=    -422.6096230     t=   831115.8
Qu     205590 E=     -407.7519981056 steps=  450 RMS= 0.73755E-03 Markov E=    -422.6096230     t=   831117.2
Qu     205591 E=     -414.9020132564 steps=  555 RMS= 0.98415E-03 Markov E=    -422.6096230     t=   831119.2
Qu     205592 E=     -416.4660855363 steps=  324 RMS= 0.83841E-03 Markov E=    -422.6096230     t=   831120.1
Qu     205593 E=     -404.0452458657 steps=  498 RMS= 0.92238E-03 Markov E=    -422.6096230     t=   831121.8
Qu     205594 E=     -422.6096533389 steps=  272 RMS= 0.88855E-03 Markov E=    -422.6096230     t=   831122.5
Qu     205595 E=     -419.7728888489 steps=  443 RMS= 0.98764E-03 Markov E=    -422.6096533     t=   831123.9
Qu     205596 E=     -422.6096541779 steps=  323 RMS= 0.88689E-03 Markov E=    -419.7728888     t=   831124.8
Qu     205597 E=     -418.0705717734 steps=  499 RMS= 0.98969E-03 Markov E=    -422.6096542     t=   831126.6
Qu     205598 E=     -406.5600428670 steps=  944 RMS= 0.77926E-03 Markov E=    -422.6096542     t=   831130.7
Qu     205599 E=     -419.9153492026 steps=  321 RMS= 0.96001E-03 Markov E=    -422.6096542     t=   831131.6
Qu     205600 E=     -418.2375832243 steps=  429 RMS= 0.91702E-03 Markov E=    -419.9153492     t=   831132.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     205601 E=     -419.9153593838 steps=  287 RMS= 0.95371E-03 Markov E=    -419.9153492     t=   831133.7
Qu     205602 E=     -422.6096564528 steps=  298 RMS= 0.98774E-03 Markov E=    -419.9153594     t=   831134.5
Qu     205603 E=     -416.7372863935 steps=  334 RMS= 0.90986E-03 Markov E=    -422.6096565     t=   831135.5
Qu     205604 E=     -416.4660959769 steps=  331 RMS= 0.75654E-03 Markov E=    -422.6096565     t=   831136.4
Qu     205605 E=     -419.9153789200 steps=  356 RMS= 0.92333E-03 Markov E=    -422.6096565     t=   831137.4
Qu     205606 E=     -422.6096557665 steps=  406 RMS= 0.93607E-03 Markov E=    -422.6096565     t=   831138.6
Qu     205607 E=     -419.9153644988 steps=  352 RMS= 0.91987E-03 Markov E=    -422.6096558     t=   831139.6
Qu     205608 E=     -419.9153405077 steps=  375 RMS= 0.98566E-03 Markov E=    -422.6096558     t=   831140.7
Qu     205609 E=     -416.4661062453 steps=  477 RMS= 0.73876E-03 Markov E=    -422.6096558     t=   831142.3
Qu     205610 E=     -422.6096555179 steps=  260 RMS= 0.93088E-03 Markov E=    -422.6096558     t=   831143.0
Qu     205611 E=     -422.6096413630 steps=  321 RMS= 0.97140E-03 Markov E=    -422.6096555     t=   831143.9
Qu     205612 E=     -417.5005872099 steps=  470 RMS= 0.85200E-03 Markov E=    -422.6096414     t=   831145.5
Qu     205613 E=     -419.9153703943 steps=  344 RMS= 0.90318E-03 Markov E=    -422.6096414     t=   831146.5
Qu     205614 E=     -422.6096432527 steps=  276 RMS= 0.89648E-03 Markov E=    -422.6096414     t=   831147.2
Qu     205615 E=     -422.6096330836 steps=  376 RMS= 0.77408E-03 Markov E=    -422.6096433     t=   831148.3
Qu     205616 E=     -419.9153466295 steps=  385 RMS= 0.91389E-03 Markov E=    -422.6096331     t=   831149.5
Qu     205617 E=     -414.9020246341 steps=  466 RMS= 0.65212E-03 Markov E=    -422.6096331     t=   831151.0
Qu     205618 E=     -415.3745738290 steps= 2109 RMS= 0.96579E-03 Markov E=    -422.6096331     t=   831162.1
Qu     205619 E=     -417.5005828086 steps=  347 RMS= 0.95375E-03 Markov E=    -422.6096331     t=   831163.1
Qu     205620 E=     -419.5601947458 steps=  395 RMS= 0.99856E-03 Markov E=    -422.6096331     t=   831164.3
Qu     205621 E=     -419.5600228665 steps=  784 RMS= 0.94887E-03 Markov E=    -422.6096331     t=   831167.6
Qu     205622 E=     -417.5005924952 steps=  448 RMS= 0.93452E-03 Markov E=    -422.6096331     t=   831169.0
Qu     205623 E=     -417.8807820077 steps=  705 RMS= 0.88777E-03 Markov E=    -422.6096331     t=   831171.9
Qu     205624 E=     -416.4660838194 steps=  478 RMS= 0.73289E-03 Markov E=    -422.6096331     t=   831173.5
Qu     205625 E=     -414.9015829999 steps=  616 RMS= 0.85647E-03 Markov E=    -422.6096331     t=   831175.9
Qu     205626 E=     -422.6081659647 steps=  805 RMS= 0.92148E-03 Markov E=    -422.6096331     t=   831179.3
Qu     205627 E=     -424.4918960201 steps=  905 RMS= 0.98757E-03 Markov E=    -422.6081660     t=   831183.4
Qu     205628 E=     -424.4678601947 steps=  683 RMS= 0.98885E-03 Markov E=    -424.4918960     t=   831186.2
Qu     205629 E=     -411.4113480522 steps= 2047 RMS= 0.70794E-03 Markov E=    -424.4678602     t=   831196.5
Qu     205630 E=     -424.4958037046 steps=  640 RMS= 0.86112E-03 Markov E=    -424.4678602     t=   831199.1
Qu     205631 E=     -416.9809782765 steps=  857 RMS= 0.70194E-03 Markov E=    -424.4958037     t=   831202.8
Qu     205632 E=     -417.7265457932 steps= 1340 RMS= 0.86086E-03 Markov E=    -424.4958037     t=   831209.6
Qu     205633 E=     -424.4982583358 steps=  580 RMS= 0.77832E-03 Markov E=    -424.4958037     t=   831211.8
Qu     205634 E=     -424.4951003096 steps= 1328 RMS= 0.85754E-03 Markov E=    -424.4982583     t=   831218.3
Qu     205635 E=     -422.5847439414 steps=  708 RMS= 0.99635E-03 Markov E=    -424.4951003     t=   831221.2
Qu     205636 E=     -414.0821137968 steps=  761 RMS= 0.83512E-03 Markov E=    -424.4951003     t=   831224.3
Qu     205637 E=     -415.7112859822 steps=  530 RMS= 0.71541E-03 Markov E=    -424.4951003     t=   831226.2
Qu     205638 E=     -424.4937097139 steps= 1300 RMS= 0.95399E-03 Markov E=    -424.4951003     t=   831232.5
Qu     205639 E=     -424.4981869216 steps=  339 RMS= 0.84297E-03 Markov E=    -424.4937097     t=   831233.5
Qu     205640 E=     -419.8677110985 steps=  370 RMS= 0.66700E-03 Markov E=    -424.4981869     t=   831234.6
Qu     205641 E=     -424.4603814483 steps=  356 RMS= 0.96754E-03 Markov E=    -424.4981869     t=   831235.6
Qu     205642 E=     -424.4972396311 steps=  738 RMS= 0.89959E-03 Markov E=    -424.4603814     t=   831238.7
Qu     205643 E=     -418.5329010269 steps= 1067 RMS= 0.83717E-03 Markov E=    -424.4972396     t=   831243.9
Qu     205644 E=     -418.6021476382 steps=  468 RMS= 0.94495E-03 Markov E=    -424.4972396     t=   831245.5
Qu     205645 E=     -417.7724320880 steps=  464 RMS= 0.55907E-03 Markov E=    -424.4972396     t=   831247.0
Qu     205646 E=     -418.6011428141 steps=  839 RMS= 0.91900E-03 Markov E=    -424.4972396     t=   831250.7
Qu     205647 E=     -418.5529576729 steps=  642 RMS= 0.88263E-03 Markov E=    -424.4972396     t=   831253.2
Qu     205648 E=     -415.7112906182 steps=  345 RMS= 0.98289E-03 Markov E=    -424.4972396     t=   831254.2
Qu     205649 E=     -424.4902500502 steps=  787 RMS= 0.95374E-03 Markov E=    -424.4972396     t=   831257.6
Qu     205650 E=     -417.7723112266 steps= 1074 RMS= 0.82564E-03 Markov E=    -424.4902501     t=   831262.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     205651 E=     -424.4933439409 steps=  377 RMS= 0.83242E-03 Markov E=    -424.4902501     t=   831263.7
Qu     205652 E=     -416.9771291894 steps= 1319 RMS= 0.94525E-03 Markov E=    -424.4933439     t=   831270.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205653  did not converge
Qu     205653 E=     -413.5795813035 steps=  987 RMS= 0.12251     Markov E=    -424.4933439     t=   831274.7
Qu     205654 E=     -418.5552063323 steps=  809 RMS= 0.99547E-03 Markov E=    -424.4933439     t=   831278.3
Qu     205655 E=     -415.7112712666 steps=  416 RMS= 0.98700E-03 Markov E=    -424.4933439     t=   831279.6
Qu     205656 E=     -416.7854232407 steps=  818 RMS= 0.78073E-03 Markov E=    -424.4933439     t=   831283.1
Qu     205657 E=     -402.6294317783 steps=  770 RMS= 0.80256E-03 Markov E=    -424.4933439     t=   831286.3
Qu     205658 E=     -424.4979960282 steps=  550 RMS= 0.63152E-03 Markov E=    -424.4933439     t=   831288.3
Qu     205659 E=     -424.4982670817 steps=  537 RMS= 0.97874E-03 Markov E=    -424.4979960     t=   831290.2
Qu     205660 E=     -424.4983331468 steps=  361 RMS= 0.94023E-03 Markov E=    -424.4982671     t=   831291.3
Qu     205661 E=     -418.6021547252 steps=  392 RMS= 0.79769E-03 Markov E=    -424.4983331     t=   831292.4
Qu     205662 E=     -416.9414219380 steps=  469 RMS= 0.87264E-03 Markov E=    -424.4983331     t=   831294.0
Qu     205663 E=     -418.5569013001 steps=  424 RMS= 0.99312E-03 Markov E=    -424.4983331     t=   831295.3
Qu     205664 E=     -413.3811644733 steps= 1262 RMS= 0.95796E-03 Markov E=    -424.4983331     t=   831301.2
Qu     205665 E=     -424.4982975145 steps=  343 RMS= 0.97786E-03 Markov E=    -424.4983331     t=   831302.2
Qu     205666 E=     -413.8855607731 steps=  434 RMS= 0.93942E-03 Markov E=    -424.4982975     t=   831303.5
Qu     205667 E=     -424.4983191963 steps=  255 RMS= 0.97216E-03 Markov E=    -424.4982975     t=   831304.2
Qu     205668 E=     -418.5568711946 steps=  458 RMS= 0.85663E-03 Markov E=    -424.4983192     t=   831305.6
Qu     205669 E=     -405.5019212647 steps=  356 RMS= 0.95188E-03 Markov E=    -424.4983192     t=   831306.7
Qu     205670 E=     -417.7724270295 steps=  319 RMS= 0.98813E-03 Markov E=    -424.4983192     t=   831307.5
Qu     205671 E=     -418.6021518370 steps=  391 RMS= 0.99602E-03 Markov E=    -424.4983192     t=   831308.7
Qu     205672 E=     -424.4983261995 steps=  415 RMS= 0.93216E-03 Markov E=    -424.4983192     t=   831310.0
Qu     205673 E=     -417.7723992971 steps=  342 RMS= 0.98468E-03 Markov E=    -424.4983262     t=   831310.9
Qu     205674 E=     -418.6021520522 steps=  565 RMS= 0.93159E-03 Markov E=    -424.4983262     t=   831313.0
Qu     205675 E=     -424.4983227900 steps=  297 RMS= 0.75342E-03 Markov E=    -424.4983262     t=   831313.8
Qu     205676 E=     -415.7113035755 steps=  323 RMS= 0.86853E-03 Markov E=    -424.4983228     t=   831314.7
Qu     205677 E=     -424.0843837870 steps=  392 RMS= 0.79511E-03 Markov E=    -424.4983228     t=   831315.9
Qu     205678 E=     -424.0844012059 steps=  421 RMS= 0.70994E-03 Markov E=    -424.0843838     t=   831317.2
Qu     205679 E=     -419.8640693847 steps=  919 RMS= 0.87182E-03 Markov E=    -424.0844012     t=   831321.2
Qu     205680 E=     -424.4118082412 steps=  342 RMS= 0.73257E-03 Markov E=    -424.0844012     t=   831322.2
Qu     205681 E=     -424.4383475941 steps=  394 RMS= 0.95565E-03 Markov E=    -424.4118082     t=   831323.4
Qu     205682 E=     -420.0915624957 steps=  734 RMS= 0.98399E-03 Markov E=    -424.4383476     t=   831326.4
Qu     205683 E=     -417.7316101733 steps=  671 RMS= 0.94969E-03 Markov E=    -424.4383476     t=   831329.1
Qu     205684 E=     -418.4955598365 steps=  403 RMS= 0.91429E-03 Markov E=    -424.4383476     t=   831330.3
Qu     205685 E=     -424.4211142944 steps=  599 RMS= 0.84673E-03 Markov E=    -424.4383476     t=   831332.6
Qu     205686 E=     -424.4980736307 steps=  602 RMS= 0.82615E-03 Markov E=    -424.4211143     t=   831334.9
Qu     205687 E=     -424.4972869001 steps= 1059 RMS= 0.87043E-03 Markov E=    -424.4980736     t=   831340.1
Qu     205688 E=     -424.4983260040 steps=  461 RMS= 0.95874E-03 Markov E=    -424.4972869     t=   831341.6
Qu     205689 E=     -418.6021555357 steps=  401 RMS= 0.95555E-03 Markov E=    -424.4983260     t=   831342.9
Qu     205690 E=     -418.5568948221 steps=  442 RMS= 0.95958E-03 Markov E=    -424.4983260     t=   831344.3
Qu     205691 E=     -424.4983252480 steps=  394 RMS= 0.76821E-03 Markov E=    -424.4983260     t=   831345.4
Qu     205692 E=     -422.6008446527 steps=  689 RMS= 0.98387E-03 Markov E=    -424.4983252     t=   831348.3
Qu     205693 E=     -422.5945062308 steps=  871 RMS= 0.98299E-03 Markov E=    -422.6008447     t=   831352.4
Qu     205694 E=     -417.4999576855 steps=  821 RMS= 0.98516E-03 Markov E=    -422.5945062     t=   831355.9
Qu     205695 E=     -413.1322047701 steps=  643 RMS= 0.86800E-03 Markov E=    -422.5945062     t=   831358.5
Qu     205696 E=     -422.6079742478 steps=  661 RMS= 0.88989E-03 Markov E=    -422.5945062     t=   831361.1
Qu     205697 E=     -416.7294909277 steps= 1086 RMS= 0.75665E-03 Markov E=    -422.6079742     t=   831366.3
Qu     205698 E=     -419.9153651561 steps=  453 RMS= 0.99307E-03 Markov E=    -422.6079742     t=   831367.8
Qu     205699 E=     -416.7372442693 steps=  429 RMS= 0.97367E-03 Markov E=    -422.6079742     t=   831369.2
Qu     205700 E=     -422.5808988692 steps=  351 RMS= 0.76616E-03 Markov E=    -422.6079742     t=   831370.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     205701 E=     -411.2668865775 steps=  901 RMS= 0.39632E-03 Markov E=    -422.5808989     t=   831374.2
Qu     205702 E=     -422.6096390861 steps=  404 RMS= 0.95773E-03 Markov E=    -422.5808989     t=   831375.4
Qu     205703 E=     -422.6096054122 steps=  456 RMS= 0.99271E-03 Markov E=    -422.6096391     t=   831376.9
Qu     205704 E=     -422.6096445388 steps=  395 RMS= 0.92021E-03 Markov E=    -422.6096054     t=   831378.1
Qu     205705 E=     -414.9020309101 steps=  466 RMS= 0.96451E-03 Markov E=    -422.6096445     t=   831379.6
Qu     205706 E=     -414.9020476146 steps=  380 RMS= 0.93621E-03 Markov E=    -422.6096445     t=   831380.8
Qu     205707 E=     -418.2375358253 steps=  442 RMS= 0.96687E-03 Markov E=    -422.6096445     t=   831382.2
Qu     205708 E=     -422.6096476255 steps=  357 RMS= 0.95698E-03 Markov E=    -422.6096445     t=   831383.2
Qu     205709 E=     -424.4983335121 steps=  306 RMS= 0.79497E-03 Markov E=    -422.6096476     t=   831384.0
Qu     205710 E=     -417.1867339729 steps=  359 RMS= 0.86187E-03 Markov E=    -424.4983335     t=   831385.1
Qu     205711 E=     -424.4983250914 steps=  299 RMS= 0.99232E-03 Markov E=    -424.4983335     t=   831385.9
Qu     205712 E=     -418.8555090937 steps=  366 RMS= 0.85573E-03 Markov E=    -424.4983251     t=   831386.9
Qu     205713 E=     -424.4983239174 steps=  340 RMS= 0.82881E-03 Markov E=    -424.4983251     t=   831387.9
Qu     205714 E=     -409.3392057646 steps=  959 RMS= 0.90247E-03 Markov E=    -424.4983239     t=   831392.0
Qu     205715 E=     -418.6013535383 steps=  902 RMS= 0.87419E-03 Markov E=    -424.4983239     t=   831396.0
Qu     205716 E=     -424.4983155630 steps=  404 RMS= 0.97083E-03 Markov E=    -424.4983239     t=   831397.2
Qu     205717 E=     -424.4982744556 steps=  385 RMS= 0.85113E-03 Markov E=    -424.4983156     t=   831398.4
Qu     205718 E=     -424.4982614925 steps=  506 RMS= 0.70190E-03 Markov E=    -424.4982745     t=   831400.2
Qu     205719 E=     -424.4982822904 steps=  429 RMS= 0.78785E-03 Markov E=    -424.4982615     t=   831401.5
Qu     205720 E=     -418.5434593997 steps= 1119 RMS= 0.82966E-03 Markov E=    -424.4982823     t=   831406.9
Qu     205721 E=     -416.7856210742 steps=  533 RMS= 0.72115E-03 Markov E=    -424.4982823     t=   831408.9
Qu     205722 E=     -409.4519223646 steps=  601 RMS= 0.82176E-03 Markov E=    -424.4982823     t=   831411.1
Qu     205723 E=     -424.4983380565 steps=  340 RMS= 0.76144E-03 Markov E=    -424.4982823     t=   831412.1
Qu     205724 E=     -417.5005856964 steps=  521 RMS= 0.81236E-03 Markov E=    -424.4983381     t=   831413.9
Qu     205725 E=     -418.8555154263 steps=  532 RMS= 0.76141E-03 Markov E=    -424.4983381     t=   831415.8
Qu     205726 E=     -415.7113043972 steps=  380 RMS= 0.86094E-03 Markov E=    -424.4983381     t=   831417.0
Qu     205727 E=     -417.7723372784 steps=  609 RMS= 0.95439E-03 Markov E=    -424.4983381     t=   831419.3
Qu     205728 E=     -421.7239623887 steps=  493 RMS= 0.95570E-03 Markov E=    -424.4983381     t=   831421.0
Qu     205729 E=     -404.4535449620 steps=  447 RMS= 0.94555E-03 Markov E=    -424.4983381     t=   831422.4
Qu     205730 E=     -415.7112955514 steps=  474 RMS= 0.79051E-03 Markov E=    -424.4983381     t=   831423.9
Qu     205731 E=     -416.4660868400 steps=  540 RMS= 0.78487E-03 Markov E=    -424.4983381     t=   831425.8
Qu     205732 E=     -418.5568475328 steps=  492 RMS= 0.88982E-03 Markov E=    -424.4983381     t=   831427.5
Qu     205733 E=     -414.0718611815 steps=  931 RMS= 0.94818E-03 Markov E=    -424.4983381     t=   831431.7
Qu     205734 E=     -421.7239399120 steps=  576 RMS= 0.87250E-03 Markov E=    -424.4983381     t=   831433.8
Qu     205735 E=     -424.4983317251 steps=  390 RMS= 0.90413E-03 Markov E=    -424.4983381     t=   831435.0
Qu     205736 E=     -418.5568485382 steps=  354 RMS= 0.89756E-03 Markov E=    -424.4983317     t=   831436.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205737  did not converge
Qu     205737 E=   147099.1605454501 steps= 6377 RMS= 0.38665E-02 Markov E=    -424.4983317     t=   831470.7
Qu     205738 E=     -418.4589987686 steps=  448 RMS= 0.84030E-03 Markov E=    -424.4983317     t=   831472.2
Qu     205739 E=     -424.4982998101 steps=  423 RMS= 0.91897E-03 Markov E=    -424.4983317     t=   831473.5
Qu     205740 E=     -414.0985093494 steps=  591 RMS= 0.83005E-03 Markov E=    -424.4982998     t=   831475.7
Qu     205741 E=     -414.2545208542 steps=  713 RMS= 0.79473E-03 Markov E=    -424.4982998     t=   831478.6
Qu     205742 E=     -418.6019723793 steps=  656 RMS= 0.78384E-03 Markov E=    -424.4982998     t=   831481.2
Qu     205743 E=     -424.4983029808 steps=  398 RMS= 0.95978E-03 Markov E=    -424.4982998     t=   831482.4
Qu     205744 E=     -384.7502174147 steps=  987 RMS= 0.77736E-03 Markov E=    -424.4983030     t=   831486.8
Qu     205745 E=     -414.9014705361 steps= 1188 RMS= 0.97297E-03 Markov E=    -424.4983030     t=   831492.3
Qu     205746 E=     -424.4978092053 steps=  635 RMS= 0.97018E-03 Markov E=    -424.4983030     t=   831494.8
Qu     205747 E=     -424.4933241436 steps= 1583 RMS= 0.89073E-03 Markov E=    -424.4978092     t=   831502.9
Qu     205748 E=     -411.5720585528 steps=  707 RMS= 0.89149E-03 Markov E=    -424.4933241     t=   831505.7
Qu     205749 E=     -409.1933362953 steps=  541 RMS= 0.93028E-03 Markov E=    -424.4933241     t=   831507.6
Qu     205750 E=     -417.7722955952 steps=  697 RMS= 0.98469E-03 Markov E=    -424.4933241     t=   831510.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     205751 E=     -418.6021586839 steps=  540 RMS= 0.85690E-03 Markov E=    -424.4933241     t=   831512.4
Qu     205752 E=     -414.0965161124 steps= 1323 RMS= 0.70056E-03 Markov E=    -424.4933241     t=   831518.9
Qu     205753 E=     -414.1322277667 steps=  455 RMS= 0.93322E-03 Markov E=    -424.4933241     t=   831520.4
Qu     205754 E=     -419.7728341652 steps=  609 RMS= 0.68296E-03 Markov E=    -424.4933241     t=   831522.8
Qu     205755 E=     -416.7155884637 steps=  933 RMS= 0.90367E-03 Markov E=    -424.4933241     t=   831527.0
Qu     205756 E=     -405.3709867548 steps=  866 RMS= 0.93869E-03 Markov E=    -424.4933241     t=   831530.8
Qu     205757 E=     -400.6871513538 steps=  515 RMS= 0.91708E-03 Markov E=    -424.4933241     t=   831532.5
Qu     205758 E=     -409.8967043348 steps=  934 RMS= 0.93574E-03 Markov E=    -424.4933241     t=   831536.6
Qu     205759 E=     -424.0843371866 steps=  348 RMS= 0.79717E-03 Markov E=    -424.4933241     t=   831537.6
WARNING - Quench  205760  did not converge
Qu     205760 E=   555761.0575589468 steps=10000 RMS= 0.16265     Markov E=    -424.0843372     t=   831592.0
Qu     205761 E=     -418.5925499305 steps=  877 RMS= 0.78535E-03 Markov E=    -424.0843372     t=   831595.9
Qu     205762 E=     -417.1064936960 steps=  317 RMS= 0.96341E-03 Markov E=    -424.0843372     t=   831596.8
Qu     205763 E=     -424.0843868672 steps=  335 RMS= 0.98884E-03 Markov E=    -424.0843372     t=   831597.7
Qu     205764 E=     -415.8055798120 steps=  377 RMS= 0.99193E-03 Markov E=    -424.0843869     t=   831598.9
Qu     205765 E=     -424.4983217158 steps=  334 RMS= 0.94293E-03 Markov E=    -424.0843869     t=   831599.8
Qu     205766 E=     -424.4983182096 steps=  340 RMS= 0.86205E-03 Markov E=    -424.4983217     t=   831600.8
Qu     205767 E=     -419.5602128063 steps=  382 RMS= 0.97650E-03 Markov E=    -424.4983182     t=   831601.9
Qu     205768 E=     -417.7723939953 steps=  368 RMS= 0.99206E-03 Markov E=    -424.4983182     t=   831603.0
Qu     205769 E=     -411.2511651663 steps=  458 RMS= 0.98756E-03 Markov E=    -424.4983182     t=   831604.5
Qu     205770 E=     -418.4955831741 steps=  320 RMS= 0.88058E-03 Markov E=    -424.4983182     t=   831605.3
Qu     205771 E=     -405.4064530082 steps=  733 RMS= 0.90677E-03 Markov E=    -424.4983182     t=   831608.3
Qu     205772 E=     -417.7724284827 steps=  428 RMS= 0.93779E-03 Markov E=    -424.4983182     t=   831609.6
Qu     205773 E=     -418.4307514726 steps=  438 RMS= 0.88669E-03 Markov E=    -424.4983182     t=   831611.0
Qu     205774 E=     -424.4983405870 steps=  321 RMS= 0.92778E-03 Markov E=    -424.4983182     t=   831611.9
Qu     205775 E=     -424.4983284445 steps=  281 RMS= 0.94719E-03 Markov E=    -424.4983406     t=   831612.7
Qu     205776 E=     -404.7657274886 steps=  622 RMS= 0.98456E-03 Markov E=    -424.4983284     t=   831615.0
Qu     205777 E=     -415.7113199173 steps=  389 RMS= 0.87833E-03 Markov E=    -424.4983284     t=   831616.2
Qu     205778 E=     -411.9576131492 steps=  395 RMS= 0.97996E-03 Markov E=    -424.4983284     t=   831617.4
Qu     205779 E=     -424.0843986284 steps=  279 RMS= 0.93371E-03 Markov E=    -424.4983284     t=   831618.1
Qu     205780 E=     -424.4983272238 steps=  333 RMS= 0.93569E-03 Markov E=    -424.4983284     t=   831619.1
Qu     205781 E=     -418.6021664990 steps=  408 RMS= 0.93134E-03 Markov E=    -424.4983272     t=   831620.3
Qu     205782 E=     -424.4983260821 steps=  379 RMS= 0.82018E-03 Markov E=    -424.4983272     t=   831621.4
Qu     205783 E=     -409.2883579820 steps=  531 RMS= 0.94580E-03 Markov E=    -424.4983261     t=   831623.3
Qu     205784 E=     -418.5568965308 steps=  386 RMS= 0.99647E-03 Markov E=    -424.4983261     t=   831624.5
Qu     205785 E=     -410.2280108374 steps=  868 RMS= 0.82734E-03 Markov E=    -424.4983261     t=   831628.2
Qu     205786 E=     -418.6021508375 steps=  442 RMS= 0.91735E-03 Markov E=    -424.4983261     t=   831629.6
Qu     205787 E=     -411.9053229967 steps=  367 RMS= 0.96935E-03 Markov E=    -424.4983261     t=   831630.7
Qu     205788 E=     -424.4983436793 steps=  527 RMS= 0.65050E-03 Markov E=    -424.4983261     t=   831632.6
Qu     205789 E=     -416.0046996821 steps=  871 RMS= 0.98955E-03 Markov E=    -424.4983437     t=   831636.3
Qu     205790 E=     -416.6950818331 steps=  446 RMS= 0.98523E-03 Markov E=    -424.4983437     t=   831637.7
Qu     205791 E=     -422.7897128469 steps=  601 RMS= 0.82647E-03 Markov E=    -424.4983437     t=   831640.0
Qu     205792 E=     -418.5569018338 steps=  380 RMS= 0.91557E-03 Markov E=    -422.7897128     t=   831641.1
Qu     205793 E=     -411.2511629870 steps=  526 RMS= 0.80731E-03 Markov E=    -422.7897128     t=   831642.9
Qu     205794 E=     -422.7897115240 steps=  294 RMS= 0.91827E-03 Markov E=    -422.7897128     t=   831643.7
Qu     205795 E=     -414.0986883107 steps=  455 RMS= 0.95068E-03 Markov E=    -422.7897115     t=   831645.2
Qu     205796 E=     -416.1319609041 steps=  381 RMS= 0.91394E-03 Markov E=    -422.7897115     t=   831646.3
Qu     205797 E=     -422.7897047642 steps=  268 RMS= 0.83730E-03 Markov E=    -422.7897115     t=   831647.0
Qu     205798 E=     -415.9911190567 steps=  346 RMS= 0.94960E-03 Markov E=    -422.7897048     t=   831648.0
Qu     205799 E=     -413.2937219886 steps=  471 RMS= 0.89313E-03 Markov E=    -422.7897048     t=   831649.6
Qu     205800 E=     -410.5185377066 steps=  432 RMS= 0.94698E-03 Markov E=    -422.7897048     t=   831651.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     205801 E=     -416.1680107858 steps=  378 RMS= 0.89386E-03 Markov E=    -422.7897048     t=   831652.2
Qu     205802 E=     -410.5846645235 steps=  571 RMS= 0.90175E-03 Markov E=    -422.7897048     t=   831654.3
Qu     205803 E=     -409.7360516175 steps=  320 RMS= 0.94873E-03 Markov E=    -422.7897048     t=   831655.2
Qu     205804 E=     -415.7097687488 steps=  990 RMS= 0.97151E-03 Markov E=    -422.7897048     t=   831659.5
Qu     205805 E=     -416.1319798254 steps=  408 RMS= 0.92422E-03 Markov E=    -422.7897048     t=   831660.8
Qu     205806 E=     -408.5650662706 steps=  488 RMS= 0.88017E-03 Markov E=    -422.7897048     t=   831662.4
Qu     205807 E=     -422.7896975162 steps=  271 RMS= 0.96655E-03 Markov E=    -422.7897048     t=   831663.1
Qu     205808 E=     -416.9809279050 steps=  459 RMS= 0.94906E-03 Markov E=    -422.7896975     t=   831664.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205809  did not converge
Qu     205809 E=   415029.2681961094 steps= 8046 RMS= 0.66508E-02 Markov E=    -422.7896975     t=   831708.8
Qu     205810 E=     -422.7897064192 steps=  644 RMS= 0.75683E-03 Markov E=    -422.7896975     t=   831711.3
Qu     205811 E=     -416.1319675730 steps=  414 RMS= 0.77213E-03 Markov E=    -422.7897064     t=   831712.6
Qu     205812 E=     -422.7896833075 steps=  259 RMS= 0.90983E-03 Markov E=    -422.7897064     t=   831713.2
Qu     205813 E=     -413.9331290961 steps=  921 RMS= 0.97743E-03 Markov E=    -422.7896833     t=   831717.3
Qu     205814 E=     -416.0935508949 steps=  412 RMS= 0.82145E-03 Markov E=    -422.7896833     t=   831718.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205815  did not converge
Qu     205815 E=   555755.6417159525 steps= 4160 RMS= 0.64485E-02 Markov E=    -422.7896833     t=   831740.6
Qu     205816 E=     -419.0790413699 steps=  378 RMS= 0.89856E-03 Markov E=    -422.7896833     t=   831741.8
Qu     205817 E=     -424.4982285082 steps=  342 RMS= 0.93939E-03 Markov E=    -422.7896833     t=   831742.7
Qu     205818 E=     -417.7723592465 steps=  488 RMS= 0.74388E-03 Markov E=    -424.4982285     t=   831744.4
Qu     205819 E=     -416.9414762438 steps=  339 RMS= 0.98884E-03 Markov E=    -424.4982285     t=   831745.3
Qu     205820 E=     -418.0204933267 steps=  337 RMS= 0.95531E-03 Markov E=    -424.4982285     t=   831746.2
Qu     205821 E=     -424.4981582459 steps=  387 RMS= 0.95060E-03 Markov E=    -424.4982285     t=   831747.4
Qu     205822 E=     -424.4979607021 steps=  551 RMS= 0.94195E-03 Markov E=    -424.4981582     t=   831749.4
Qu     205823 E=     -419.0429681191 steps= 1027 RMS= 0.88002E-03 Markov E=    -424.4979607     t=   831754.1
Qu     205824 E=     -413.5403600511 steps=  894 RMS= 0.64039E-03 Markov E=    -424.4979607     t=   831758.0
Qu     205825 E=     -418.4955576987 steps=  355 RMS= 0.96280E-03 Markov E=    -424.4979607     t=   831759.0
Qu     205826 E=     -418.5966465849 steps=  777 RMS= 0.90868E-03 Markov E=    -424.4979607     t=   831762.2
Qu     205827 E=     -417.1866819382 steps=  688 RMS= 0.60231E-03 Markov E=    -424.4979607     t=   831765.0
Qu     205828 E=     -416.8645202510 steps=  611 RMS= 0.86696E-03 Markov E=    -424.4979607     t=   831767.3
Qu     205829 E=     -424.4982803945 steps=  455 RMS= 0.57465E-03 Markov E=    -424.4979607     t=   831768.8
Qu     205830 E=     -424.4983192552 steps=  442 RMS= 0.89709E-03 Markov E=    -424.4982804     t=   831770.2
Qu     205831 E=     -400.8732916140 steps=  766 RMS= 0.86301E-03 Markov E=    -424.4983193     t=   831773.3
Qu     205832 E=     -418.5568991566 steps=  350 RMS= 0.94309E-03 Markov E=    -424.4983193     t=   831774.3
Qu     205833 E=     -416.5838755444 steps=  732 RMS= 0.98156E-03 Markov E=    -424.4983193     t=   831777.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205834  did not converge
Qu     205834 E=   432004.1309128390 steps= 4977 RMS= 0.48388E-02 Markov E=    -424.4983193     t=   831804.4
Qu     205835 E=     -415.7159313107 steps=  737 RMS= 0.95905E-03 Markov E=    -424.4983193     t=   831807.4
Qu     205836 E=     -424.4983276209 steps=  361 RMS= 0.77375E-03 Markov E=    -424.4983193     t=   831808.5
Qu     205837 E=     -412.1246744923 steps=  903 RMS= 0.99627E-03 Markov E=    -424.4983276     t=   831812.3
Qu     205838 E=     -415.7096981189 steps=  744 RMS= 0.94643E-03 Markov E=    -424.4983276     t=   831815.3
Qu     205839 E=     -417.7724155195 steps=  351 RMS= 0.88886E-03 Markov E=    -424.4983276     t=   831816.3
Qu     205840 E=     -424.4975417629 steps=  652 RMS= 0.84899E-03 Markov E=    -424.4983276     t=   831818.9
Qu     205841 E=     -414.0884791843 steps= 1226 RMS= 0.97255E-03 Markov E=    -424.4975418     t=   831824.8
Qu     205842 E=     -424.4851765777 steps= 1245 RMS= 0.88829E-03 Markov E=    -424.4975418     t=   831830.9
Qu     205843 E=     -418.6019421498 steps=  539 RMS= 0.93296E-03 Markov E=    -424.4851766     t=   831832.9
Qu     205844 E=     -424.4974336988 steps=  499 RMS= 0.91166E-03 Markov E=    -424.4851766     t=   831834.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205845  did not converge
Qu     205845 E=     2623.6484898775 steps=  109 RMS=  36.012     Markov E=    -424.4974337     t=   831835.5
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
THR   10 in SEG  1 has undergone CA inversion. IICD=   113
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     205846 E=     -416.8638302236 steps=  779 RMS= 0.86041E-03 Markov E=    -424.4974337     t=   831838.8
Qu     205847 E=     -419.0466174722 steps=  430 RMS= 0.99661E-03 Markov E=    -424.4974337     t=   831840.2
Qu     205848 E=     -415.7641205088 steps=  550 RMS= 0.77948E-03 Markov E=    -424.4974337     t=   831842.2
Qu     205849 E=     -414.0981111498 steps=  763 RMS= 0.78385E-03 Markov E=    -424.4974337     t=   831845.4
Qu     205850 E=     -421.7235095609 steps=  867 RMS= 0.96788E-03 Markov E=    -424.4974337     t=   831849.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     205851 E=     -424.4979414894 steps=  663 RMS= 0.98225E-03 Markov E=    -424.4974337     t=   831851.7
Qu     205852 E=     -403.2412100678 steps=  658 RMS= 0.97446E-03 Markov E=    -424.4979415     t=   831854.2
Qu     205853 E=     -424.4982127278 steps=  493 RMS= 0.91187E-03 Markov E=    -424.4979415     t=   831855.9
Qu     205854 E=     -421.7239298899 steps=  549 RMS= 0.84404E-03 Markov E=    -424.4982127     t=   831857.9
Qu     205855 E=     -414.0970324587 steps=  691 RMS= 0.99106E-03 Markov E=    -424.4982127     t=   831860.7
Qu     205856 E=     -424.4976907085 steps=  602 RMS= 0.99935E-03 Markov E=    -424.4982127     t=   831863.0
Qu     205857 E=     -424.4983338732 steps=  382 RMS= 0.61436E-03 Markov E=    -424.4976907     t=   831864.1
Qu     205858 E=     -418.5568876318 steps=  399 RMS= 0.98397E-03 Markov E=    -424.4983339     t=   831865.3
Qu     205859 E=     -410.4646895036 steps=  320 RMS= 0.97709E-03 Markov E=    -424.4983339     t=   831866.2
Qu     205860 E=     -417.7724289464 steps=  375 RMS= 0.81034E-03 Markov E=    -424.4983339     t=   831867.3
Qu     205861 E=     -424.4983288861 steps=  303 RMS= 0.96410E-03 Markov E=    -424.4983339     t=   831868.1
Qu     205862 E=     -414.0986726946 steps=  415 RMS= 0.88510E-03 Markov E=    -424.4983289     t=   831869.4
Qu     205863 E=     -410.1486099378 steps=  322 RMS= 0.98056E-03 Markov E=    -424.4983289     t=   831870.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205864  did not converge
Qu     205864 E=  1020774.2095037430 steps= 8698 RMS= 0.18720E-01 Markov E=    -424.4983289     t=   831917.8
Qu     205865 E=     -411.3441228911 steps=  333 RMS= 0.92172E-03 Markov E=    -424.4983289     t=   831918.7
Qu     205866 E=     -412.7629980381 steps=  836 RMS= 0.71434E-03 Markov E=    -424.4983289     t=   831922.3
Qu     205867 E=     -424.4983464741 steps=  578 RMS= 0.99681E-03 Markov E=    -424.4983289     t=   831924.5
Qu     205868 E=     -418.6021393047 steps=  429 RMS= 0.96196E-03 Markov E=    -424.4983465     t=   831925.8
Qu     205869 E=     -424.4983306493 steps=  294 RMS= 0.91660E-03 Markov E=    -424.4983465     t=   831926.6
Qu     205870 E=     -411.2511108474 steps=  339 RMS= 0.95590E-03 Markov E=    -424.4983306     t=   831927.5
Qu     205871 E=     -422.6096648011 steps=  310 RMS= 0.87855E-03 Markov E=    -424.4983306     t=   831928.4
Qu     205872 E=     -415.0154758704 steps=  370 RMS= 0.97656E-03 Markov E=    -422.6096648     t=   831929.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205873  did not converge
Qu     205873 E=   431484.5198215983 steps= 4453 RMS= 0.17646E-01 Markov E=    -422.6096648     t=   831953.5
Qu     205874 E=     -417.5005996206 steps=  368 RMS= 0.67486E-03 Markov E=    -422.6096648     t=   831954.6
Qu     205875 E=     -419.5602201204 steps=  468 RMS= 0.87217E-03 Markov E=    -422.6096648     t=   831956.1
Qu     205876 E=     -419.5601961278 steps=  297 RMS= 0.97953E-03 Markov E=    -422.6096648     t=   831956.9
Qu     205877 E=     -418.8554920245 steps=  374 RMS= 0.92823E-03 Markov E=    -419.5601961     t=   831958.0
Qu     205878 E=     -417.5005803405 steps=  376 RMS= 0.98598E-03 Markov E=    -419.5601961     t=   831959.2
Qu     205879 E=     -419.5602172711 steps=  520 RMS= 0.92873E-03 Markov E=    -419.5601961     t=   831961.0
Qu     205880 E=     -413.2937186359 steps=  458 RMS= 0.99559E-03 Markov E=    -419.5602173     t=   831962.5
Qu     205881 E=     -419.5602195562 steps=  331 RMS= 0.87980E-03 Markov E=    -419.5602173     t=   831963.4
Qu     205882 E=     -419.5602156044 steps=  368 RMS= 0.99496E-03 Markov E=    -419.5602196     t=   831964.5
Qu     205883 E=     -419.5602275058 steps=  293 RMS= 0.72537E-03 Markov E=    -419.5602156     t=   831965.2
Qu     205884 E=     -414.9020543853 steps=  533 RMS= 0.95061E-03 Markov E=    -419.5602275     t=   831967.1
Qu     205885 E=     -417.9418023183 steps=  334 RMS= 0.91381E-03 Markov E=    -419.5602275     t=   831968.1
Qu     205886 E=     -417.9417926197 steps=  342 RMS= 0.86422E-03 Markov E=    -417.9418023     t=   831969.0
Qu     205887 E=     -417.9417920920 steps=  319 RMS= 0.81830E-03 Markov E=    -417.9417926     t=   831969.9
Qu     205888 E=     -417.9417678683 steps=  317 RMS= 0.96575E-03 Markov E=    -417.9417921     t=   831970.8
Qu     205889 E=     -415.8694710515 steps=  447 RMS= 0.92406E-03 Markov E=    -417.9417679     t=   831972.2
Qu     205890 E=     -418.1795018529 steps=  314 RMS= 0.73951E-03 Markov E=    -417.9417679     t=   831973.1
Qu     205891 E=     -417.9417979493 steps=  368 RMS= 0.80146E-03 Markov E=    -418.1795019     t=   831974.2
Qu     205892 E=     -407.9702789665 steps=  943 RMS= 0.83817E-03 Markov E=    -417.9417979     t=   831978.3
Qu     205893 E=     -417.9418005256 steps=  302 RMS= 0.98612E-03 Markov E=    -417.9417979     t=   831979.1
Qu     205894 E=     -417.9417980147 steps=  309 RMS= 0.94402E-03 Markov E=    -417.9418005     t=   831979.9
Qu     205895 E=     -419.5602178999 steps=  328 RMS= 0.98818E-03 Markov E=    -417.9417980     t=   831980.8
Qu     205896 E=     -415.0704239716 steps=  365 RMS= 0.72424E-03 Markov E=    -419.5602179     t=   831981.9
Qu     205897 E=     -417.8240126427 steps=  282 RMS= 0.95073E-03 Markov E=    -419.5602179     t=   831982.6
Qu     205898 E=     -419.5602261146 steps=  374 RMS= 0.93672E-03 Markov E=    -419.5602179     t=   831983.7
Qu     205899 E=     -419.5601975947 steps=  245 RMS= 0.86654E-03 Markov E=    -419.5602261     t=   831984.3
Qu     205900 E=     -419.5602165673 steps=  470 RMS= 0.97639E-03 Markov E=    -419.5601976     t=   831985.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     205901 E=     -419.5602123787 steps=  354 RMS= 0.96966E-03 Markov E=    -419.5602166     t=   831986.9
Qu     205902 E=     -417.9418178478 steps=  748 RMS= 0.84564E-03 Markov E=    -419.5602124     t=   831990.0
Qu     205903 E=     -416.8198340016 steps=  617 RMS= 0.89070E-03 Markov E=    -417.9418178     t=   831992.3
Qu     205904 E=     -415.3239978110 steps=  426 RMS= 0.81737E-03 Markov E=    -417.9418178     t=   831993.7
Qu     205905 E=     -418.1794939600 steps=  273 RMS= 0.80672E-03 Markov E=    -417.9418178     t=   831994.4
Qu     205906 E=     -419.7729089915 steps=  318 RMS= 0.63691E-03 Markov E=    -418.1794940     t=   831995.2
Qu     205907 E=     -419.5601708054 steps=  309 RMS= 0.96379E-03 Markov E=    -419.7729090     t=   831996.1
Qu     205908 E=     -419.5602109709 steps=  319 RMS= 0.91627E-03 Markov E=    -419.5601708     t=   831996.9
Qu     205909 E=     -416.4661138681 steps=  420 RMS= 0.88261E-03 Markov E=    -419.5602110     t=   831998.2
Qu     205910 E=     -417.8240275206 steps=  315 RMS= 0.72838E-03 Markov E=    -419.5602110     t=   831999.1
Qu     205911 E=     -419.5602181708 steps=  375 RMS= 0.73788E-03 Markov E=    -419.5602110     t=   832000.2
Qu     205912 E=     -419.5601957293 steps=  300 RMS= 0.97940E-03 Markov E=    -419.5602182     t=   832001.0
Qu     205913 E=     -419.5602252301 steps=  321 RMS= 0.75433E-03 Markov E=    -419.5601957     t=   832001.9
Qu     205914 E=     -416.4661096069 steps=  542 RMS= 0.99360E-03 Markov E=    -419.5602252     t=   832003.8
Qu     205915 E=     -418.4201142329 steps=  305 RMS= 0.98988E-03 Markov E=    -419.5602252     t=   832004.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205916  did not converge
Qu     205916 E=   413668.0647365706 steps= 9117 RMS= 0.53582E-02 Markov E=    -418.4201142     t=   832054.1
Qu     205917 E=     -422.6096489129 steps=  304 RMS= 0.92479E-03 Markov E=    -418.4201142     t=   832054.9
Qu     205918 E=     -419.5602134819 steps=  368 RMS= 0.81062E-03 Markov E=    -422.6096489     t=   832056.0
Qu     205919 E=     -416.7372875497 steps=  280 RMS= 0.90145E-03 Markov E=    -422.6096489     t=   832056.7
Qu     205920 E=     -419.5602241198 steps=  412 RMS= 0.95590E-03 Markov E=    -422.6096489     t=   832058.0
Qu     205921 E=     -419.5602186105 steps=  360 RMS= 0.73956E-03 Markov E=    -422.6096489     t=   832059.0
Qu     205922 E=     -417.4582806231 steps=  384 RMS= 0.84171E-03 Markov E=    -422.6096489     t=   832060.2
Qu     205923 E=     -417.5005879423 steps=  346 RMS= 0.89514E-03 Markov E=    -422.6096489     t=   832061.1
Qu     205924 E=     -401.6146579482 steps=  348 RMS= 0.98682E-03 Markov E=    -422.6096489     t=   832062.1
Qu     205925 E=     -422.6096582114 steps=  289 RMS= 0.99844E-03 Markov E=    -422.6096489     t=   832062.9
Qu     205926 E=     -419.5602049046 steps=  452 RMS= 0.78987E-03 Markov E=    -422.6096582     t=   832064.4
Qu     205927 E=     -419.5602139138 steps=  327 RMS= 0.90516E-03 Markov E=    -419.5602049     t=   832065.3
Qu     205928 E=     -417.5005852389 steps=  345 RMS= 0.67346E-03 Markov E=    -419.5602139     t=   832066.2
Qu     205929 E=     -419.5602176877 steps=  324 RMS= 0.88962E-03 Markov E=    -419.5602139     t=   832067.1
Qu     205930 E=     -419.5601847802 steps=  308 RMS= 0.95021E-03 Markov E=    -419.5602177     t=   832068.0
Qu     205931 E=     -419.5602210263 steps=  311 RMS= 0.88811E-03 Markov E=    -419.5601848     t=   832068.8
Qu     205932 E=     -419.5602189722 steps=  283 RMS= 0.95271E-03 Markov E=    -419.5602210     t=   832069.5
Qu     205933 E=     -419.5602133875 steps=  392 RMS= 0.93278E-03 Markov E=    -419.5602190     t=   832070.7
Qu     205934 E=     -419.5601960887 steps=  337 RMS= 0.84297E-03 Markov E=    -419.5602134     t=   832071.7
Qu     205935 E=     -424.4896493718 steps=  350 RMS= 0.88492E-03 Markov E=    -419.5601961     t=   832072.7
Qu     205936 E=     -419.5602118063 steps=  467 RMS= 0.94503E-03 Markov E=    -424.4896494     t=   832074.2
Qu     205937 E=     -417.7156598356 steps=  506 RMS= 0.82333E-03 Markov E=    -424.4896494     t=   832076.0
Qu     205938 E=     -418.5782694281 steps=  351 RMS= 0.92544E-03 Markov E=    -424.4896494     t=   832077.0
Qu     205939 E=     -416.4660977698 steps=  424 RMS= 0.91131E-03 Markov E=    -424.4896494     t=   832078.3
Qu     205940 E=     -424.4896256147 steps=  303 RMS= 0.96387E-03 Markov E=    -424.4896494     t=   832079.1
Qu     205941 E=     -408.1999602220 steps=  701 RMS= 0.77838E-03 Markov E=    -424.4896256     t=   832082.0
Qu     205942 E=     -424.4896471270 steps=  291 RMS= 0.82173E-03 Markov E=    -424.4896256     t=   832082.8
Qu     205943 E=     -416.0049526611 steps=  381 RMS= 0.81819E-03 Markov E=    -424.4896471     t=   832083.9
Qu     205944 E=     -424.4896504358 steps=  275 RMS= 0.96490E-03 Markov E=    -424.4896471     t=   832084.7
Qu     205945 E=     -418.5782652202 steps=  317 RMS= 0.92454E-03 Markov E=    -424.4896504     t=   832085.5
Qu     205946 E=     -419.5602097752 steps=  371 RMS= 0.97008E-03 Markov E=    -424.4896504     t=   832086.6
Qu     205947 E=     -425.9963906078 steps=  353 RMS= 0.93696E-03 Markov E=    -424.4896504     t=   832087.6
Qu     205948 E=     -415.2189863126 steps=  358 RMS= 0.94581E-03 Markov E=    -425.9963906     t=   832088.7
Qu     205949 E=     -415.5402810872 steps=  339 RMS= 0.91070E-03 Markov E=    -425.9963906     t=   832089.6
Qu     205950 E=     -415.2190092581 steps=  698 RMS= 0.99679E-03 Markov E=    -425.9963906     t=   832092.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     205951 E=     -406.1543394338 steps=  369 RMS= 0.89013E-03 Markov E=    -425.9963906     t=   832093.4
Qu     205952 E=     -403.7141122112 steps=  727 RMS= 0.65807E-03 Markov E=    -425.9963906     t=   832096.4
Qu     205953 E=     -418.3543599455 steps=  281 RMS= 0.89901E-03 Markov E=    -425.9963906     t=   832097.1
Qu     205954 E=     -422.1730234601 steps=  347 RMS= 0.95758E-03 Markov E=    -425.9963906     t=   832098.1
Qu     205955 E=     -401.0164640816 steps=  458 RMS= 0.68711E-03 Markov E=    -425.9963906     t=   832099.6
Qu     205956 E=     -425.9963678137 steps=  288 RMS= 0.82985E-03 Markov E=    -425.9963906     t=   832100.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205957  did not converge
Qu     205957 E=   400968.0548255476 steps= 6075 RMS= 0.46301E-02 Markov E=    -425.9963678     t=   832133.7
Qu     205958 E=     -409.1986048306 steps=  435 RMS= 0.97024E-03 Markov E=    -425.9963678     t=   832135.1
Qu     205959 E=     -415.4694788955 steps=  365 RMS= 0.87390E-03 Markov E=    -425.9963678     t=   832136.2
Qu     205960 E=     -415.2190032816 steps=  450 RMS= 0.99264E-03 Markov E=    -425.9963678     t=   832137.6
Qu     205961 E=     -425.9963750548 steps=  286 RMS= 0.95877E-03 Markov E=    -425.9963678     t=   832138.3
Qu     205962 E=     -425.9963837722 steps=  281 RMS= 0.95326E-03 Markov E=    -425.9963751     t=   832139.1
Qu     205963 E=     -418.9025981716 steps=  286 RMS= 0.72041E-03 Markov E=    -425.9963838     t=   832139.8
Qu     205964 E=     -425.9963946288 steps=  318 RMS= 0.69982E-03 Markov E=    -425.9963838     t=   832140.7
Qu     205965 E=     -405.4316789500 steps=  386 RMS= 0.98552E-03 Markov E=    -425.9963946     t=   832141.8
Qu     205966 E=     -419.4948852722 steps=  327 RMS= 0.91682E-03 Markov E=    -425.9963946     t=   832142.7
Qu     205967 E=     -425.9963908515 steps=  249 RMS= 0.73924E-03 Markov E=    -425.9963946     t=   832143.3
Qu     205968 E=     -419.4949067852 steps=  329 RMS= 0.83993E-03 Markov E=    -425.9963909     t=   832144.3
Qu     205969 E=     -387.9300605661 steps=  477 RMS= 0.85176E-03 Markov E=    -425.9963909     t=   832145.8
Qu     205970 E=     -425.9963846899 steps=  285 RMS= 0.86394E-03 Markov E=    -425.9963909     t=   832146.5
Qu     205971 E=     -419.4949059071 steps=  312 RMS= 0.90665E-03 Markov E=    -425.9963847     t=   832147.4
Qu     205972 E=     -407.5544453431 steps=  308 RMS= 0.94888E-03 Markov E=    -425.9963847     t=   832148.2
Qu     205973 E=     -417.2988589738 steps=  710 RMS= 0.91310E-03 Markov E=    -425.9963847     t=   832151.0
Qu     205974 E=     -425.9963854928 steps=  292 RMS= 0.98087E-03 Markov E=    -425.9963847     t=   832151.8
Qu     205975 E=     -412.1246711979 steps=  451 RMS= 0.96315E-03 Markov E=    -425.9963855     t=   832153.3
Qu     205976 E=     -425.9963726108 steps=  259 RMS= 0.98370E-03 Markov E=    -425.9963855     t=   832153.9
Qu     205977 E=     -418.4483891479 steps=  361 RMS= 0.96484E-03 Markov E=    -425.9963726     t=   832155.0
Qu     205978 E=     -415.2190161372 steps=  533 RMS= 0.88668E-03 Markov E=    -425.9963726     t=   832156.9
Qu     205979 E=     -425.9963661095 steps=  295 RMS= 0.93443E-03 Markov E=    -425.9963726     t=   832157.6
Qu     205980 E=     -412.4294609783 steps=  449 RMS= 0.93431E-03 Markov E=    -425.9963661     t=   832159.1
Qu     205981 E=     -404.5293162584 steps=  630 RMS= 0.87286E-03 Markov E=    -425.9963661     t=   832161.5
Qu     205982 E=     -415.2189817975 steps=  458 RMS= 0.98868E-03 Markov E=    -425.9963661     t=   832163.0
Qu     205983 E=     -425.9963799929 steps=  272 RMS= 0.85963E-03 Markov E=    -425.9963661     t=   832163.7
Qu     205984 E=     -419.3274194102 steps=  398 RMS= 0.90726E-03 Markov E=    -425.9963800     t=   832164.9
Qu     205985 E=     -414.9972867506 steps=  288 RMS= 0.99311E-03 Markov E=    -425.9963800     t=   832165.7
Qu     205986 E=     -417.1246477642 steps=  440 RMS= 0.99956E-03 Markov E=    -425.9963800     t=   832167.1
Qu     205987 E=     -414.8760795683 steps=  363 RMS= 0.96925E-03 Markov E=    -425.9963800     t=   832168.2
Qu     205988 E=     -413.5717996451 steps=  847 RMS= 0.73916E-03 Markov E=    -425.9963800     t=   832171.8
Qu     205989 E=     -420.5541102827 steps=  340 RMS= 0.98529E-03 Markov E=    -425.9963800     t=   832172.7
Qu     205990 E=     -416.0049169673 steps=  318 RMS= 0.93792E-03 Markov E=    -425.9963800     t=   832173.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  205991  did not converge
Qu     205991 E=   970570.0918949377 steps= 5229 RMS= 0.17719E-01 Markov E=    -425.9963800     t=   832202.2
Qu     205992 E=     -424.4896383565 steps=  273 RMS= 0.99703E-03 Markov E=    -425.9963800     t=   832202.9
Qu     205993 E=     -425.9963840301 steps=  279 RMS= 0.99703E-03 Markov E=    -424.4896384     t=   832203.6
Qu     205994 E=     -418.9026066667 steps=  427 RMS= 0.97675E-03 Markov E=    -425.9963840     t=   832204.9
Qu     205995 E=     -399.3625525186 steps=  529 RMS= 0.94753E-03 Markov E=    -425.9963840     t=   832206.8
Qu     205996 E=     -419.3274329870 steps=  351 RMS= 0.93848E-03 Markov E=    -425.9963840     t=   832207.8
Qu     205997 E=     -404.4806978814 steps=  577 RMS= 0.92024E-03 Markov E=    -425.9963840     t=   832209.9
Qu     205998 E=     -412.1247014370 steps=  555 RMS= 0.94656E-03 Markov E=    -425.9963840     t=   832211.9
Qu     205999 E=     -415.2189665992 steps=  499 RMS= 0.84074E-03 Markov E=    -425.9963840     t=   832213.6
Qu     206000 E=     -416.7658609565 steps=  341 RMS= 0.94458E-03 Markov E=    -425.9963840     t=   832214.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     206001 E=     -425.9963830744 steps=  273 RMS= 0.87572E-03 Markov E=    -425.9963840     t=   832215.3
Qu     206002 E=     -425.9963926025 steps=  300 RMS= 0.93871E-03 Markov E=    -425.9963831     t=   832216.1
Qu     206003 E=     -419.3274400850 steps=  675 RMS= 0.83093E-03 Markov E=    -425.9963926     t=   832218.8
Qu     206004 E=     -415.4678037569 steps=  366 RMS= 0.81150E-03 Markov E=    -425.9963926     t=   832219.9
Qu     206005 E=     -413.4503541346 steps=  323 RMS= 0.85249E-03 Markov E=    -425.9963926     t=   832220.8
Qu     206006 E=     -422.2642547933 steps=  258 RMS= 0.88090E-03 Markov E=    -425.9963926     t=   832221.4
Qu     206007 E=     -425.9963743894 steps=  257 RMS= 0.90958E-03 Markov E=    -425.9963926     t=   832222.1
Qu     206008 E=     -413.4981301184 steps=  800 RMS= 0.79101E-03 Markov E=    -425.9963744     t=   832225.4
Qu     206009 E=     -424.4896351045 steps=  325 RMS= 0.93176E-03 Markov E=    -425.9963744     t=   832226.3
Qu     206010 E=     -403.2773444906 steps=  699 RMS= 0.92817E-03 Markov E=    -425.9963744     t=   832229.1
Qu     206011 E=     -420.5541130405 steps=  315 RMS= 0.99389E-03 Markov E=    -425.9963744     t=   832229.9
Qu     206012 E=     -425.9963850010 steps=  275 RMS= 0.75128E-03 Markov E=    -425.9963744     t=   832230.7
Qu     206013 E=     -415.2189920128 steps=  425 RMS= 0.76411E-03 Markov E=    -425.9963850     t=   832232.0
Qu     206014 E=     -418.8842137633 steps=  435 RMS= 0.89306E-03 Markov E=    -425.9963850     t=   832233.4
Qu     206015 E=     -425.9963843941 steps=  306 RMS= 0.88982E-03 Markov E=    -425.9963850     t=   832234.3
Qu     206016 E=     -415.2190104436 steps=  468 RMS= 0.96184E-03 Markov E=    -425.9963844     t=   832235.8
Qu     206017 E=     -390.7848515282 steps=  623 RMS= 0.84046E-03 Markov E=    -425.9963844     t=   832238.2
Qu     206018 E=     -411.0991970830 steps=  964 RMS= 0.84949E-03 Markov E=    -425.9963844     t=   832242.5
Qu     206019 E=     -422.2642431153 steps=  281 RMS= 0.97750E-03 Markov E=    -425.9963844     t=   832243.2
Qu     206020 E=     -415.5042516043 steps=  294 RMS= 0.92732E-03 Markov E=    -425.9963844     t=   832244.0
Qu     206021 E=     -425.9963905573 steps=  285 RMS= 0.95930E-03 Markov E=    -425.9963844     t=   832244.7
Qu     206022 E=     -419.3274289049 steps=  379 RMS= 0.92086E-03 Markov E=    -425.9963906     t=   832245.8
Qu     206023 E=     -419.3274293723 steps=  382 RMS= 0.97517E-03 Markov E=    -425.9963906     t=   832247.0
Qu     206024 E=     -419.3274201414 steps=  378 RMS= 0.96803E-03 Markov E=    -425.9963906     t=   832248.1
Qu     206025 E=     -405.8144860774 steps=  355 RMS= 0.93022E-03 Markov E=    -425.9963906     t=   832249.1
Qu     206026 E=     -419.4949158078 steps=  331 RMS= 0.80629E-03 Markov E=    -425.9963906     t=   832250.0
Qu     206027 E=     -420.5541034908 steps=  307 RMS= 0.98515E-03 Markov E=    -425.9963906     t=   832250.8
Qu     206028 E=     -420.5540899939 steps=  294 RMS= 0.97873E-03 Markov E=    -420.5541035     t=   832251.6
Qu     206029 E=     -422.1730218944 steps=  296 RMS= 0.85693E-03 Markov E=    -420.5540900     t=   832252.4
Qu     206030 E=     -417.9680607829 steps=  257 RMS= 0.95185E-03 Markov E=    -422.1730219     t=   832253.0
Qu     206031 E=     -422.1730332740 steps=  287 RMS= 0.93067E-03 Markov E=    -422.1730219     t=   832253.8
Qu     206032 E=     -409.3983337904 steps=  803 RMS= 0.91934E-03 Markov E=    -422.1730333     t=   832257.2
Qu     206033 E=     -417.1246346607 steps=  292 RMS= 0.92830E-03 Markov E=    -422.1730333     t=   832257.9
Qu     206034 E=     -413.5717730045 steps=  376 RMS= 0.89253E-03 Markov E=    -422.1730333     t=   832259.0
Qu     206035 E=     -415.2189980064 steps=  432 RMS= 0.94736E-03 Markov E=    -422.1730333     t=   832260.4
Qu     206036 E=     -424.4983309140 steps=  292 RMS= 0.95160E-03 Markov E=    -422.1730333     t=   832261.2
Qu     206037 E=     -424.4983312663 steps=  337 RMS= 0.85710E-03 Markov E=    -424.4983309     t=   832262.1
Qu     206038 E=     -424.4983446204 steps=  304 RMS= 0.86506E-03 Markov E=    -424.4983313     t=   832262.9
Qu     206039 E=     -411.2584808993 steps=  468 RMS= 0.96715E-03 Markov E=    -424.4983446     t=   832264.4
Qu     206040 E=     -424.4983278715 steps=  322 RMS= 0.96979E-03 Markov E=    -424.4983446     t=   832265.3
Qu     206041 E=     -417.7724235360 steps=  378 RMS= 0.95665E-03 Markov E=    -424.4983279     t=   832266.4
Qu     206042 E=     -403.5432748898 steps=  568 RMS= 0.78688E-03 Markov E=    -424.4983279     t=   832268.5
Qu     206043 E=     -424.4983311444 steps=  291 RMS= 0.78799E-03 Markov E=    -424.4983279     t=   832269.3
Qu     206044 E=     -416.6995464864 steps=  357 RMS= 0.93221E-03 Markov E=    -424.4983311     t=   832270.3
Qu     206045 E=     -414.2091446775 steps=  379 RMS= 0.96320E-03 Markov E=    -424.4983311     t=   832271.4
Qu     206046 E=     -405.9824721730 steps=  381 RMS= 0.73813E-03 Markov E=    -424.4983311     t=   832272.6
Qu     206047 E=     -390.0708987623 steps=  754 RMS= 0.94121E-03 Markov E=    -424.4983311     t=   832275.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206048  did not converge
Qu     206048 E=   403023.9494182832 steps= 5672 RMS= 0.20786E-01 Markov E=    -424.4983311     t=   832307.0
Qu     206049 E=     -417.8905176457 steps=  315 RMS= 0.95922E-03 Markov E=    -424.4983311     t=   832307.9
Qu     206050 E=     -424.4983407690 steps=  321 RMS= 0.72451E-03 Markov E=    -424.4983311     t=   832308.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     206051 E=     -424.4983393763 steps=  282 RMS= 0.86014E-03 Markov E=    -424.4983408     t=   832309.5
Qu     206052 E=     -416.8503002236 steps=  409 RMS= 0.99571E-03 Markov E=    -424.4983394     t=   832310.7
Qu     206053 E=     -424.0843680941 steps=  292 RMS= 0.88432E-03 Markov E=    -424.4983394     t=   832311.5
Qu     206054 E=     -419.0466525782 steps=  422 RMS= 0.70610E-03 Markov E=    -424.0843681     t=   832312.8
Qu     206055 E=     -424.4983440165 steps=  439 RMS= 0.97419E-03 Markov E=    -424.0843681     t=   832314.2
Qu     206056 E=     -409.1838088535 steps= 1009 RMS= 0.85689E-03 Markov E=    -424.4983440     t=   832318.8
Qu     206057 E=     -424.4983209216 steps=  341 RMS= 0.89515E-03 Markov E=    -424.4983440     t=   832319.7
Qu     206058 E=     -418.4201171187 steps=  316 RMS= 0.92302E-03 Markov E=    -424.4983209     t=   832320.6
Qu     206059 E=     -396.5820317572 steps=  833 RMS= 0.78233E-03 Markov E=    -424.4983209     t=   832324.2
Qu     206060 E=     -416.7252493560 steps=  410 RMS= 0.96886E-03 Markov E=    -424.4983209     t=   832325.4
Qu     206061 E=     -417.7724305168 steps=  477 RMS= 0.86920E-03 Markov E=    -424.4983209     t=   832327.0
Qu     206062 E=     -411.2511751386 steps=  417 RMS= 0.83523E-03 Markov E=    -424.4983209     t=   832328.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206063  did not converge
Qu     206063 E=   415018.9549179874 steps= 4123 RMS= 0.68575E-02 Markov E=    -424.4983209     t=   832350.7
Qu     206064 E=     -405.9456665242 steps=  544 RMS= 0.93060E-03 Markov E=    -424.4983209     t=   832352.7
Qu     206065 E=     -417.7724366543 steps=  386 RMS= 0.96796E-03 Markov E=    -424.4983209     t=   832353.8
Qu     206066 E=     -410.2843650437 steps=  338 RMS= 0.95114E-03 Markov E=    -424.4983209     t=   832354.8
Qu     206067 E=     -415.7113080914 steps=  322 RMS= 0.88580E-03 Markov E=    -424.4983209     t=   832355.6
Qu     206068 E=     -424.4983344466 steps=  296 RMS= 0.83787E-03 Markov E=    -424.4983209     t=   832356.4
Qu     206069 E=     -419.0466359770 steps=  383 RMS= 0.93134E-03 Markov E=    -424.4983344     t=   832357.6
Qu     206070 E=     -418.5569058454 steps=  335 RMS= 0.90342E-03 Markov E=    -424.4983344     t=   832358.5
Qu     206071 E=     -415.7113241004 steps=  416 RMS= 0.95279E-03 Markov E=    -424.4983344     t=   832359.8
Qu     206072 E=     -424.4983378058 steps=  344 RMS= 0.86223E-03 Markov E=    -424.4983344     t=   832360.7
Qu     206073 E=     -424.4983176809 steps=  321 RMS= 0.94538E-03 Markov E=    -424.4983378     t=   832361.6
Qu     206074 E=     -421.7239715148 steps=  403 RMS= 0.98424E-03 Markov E=    -424.4983177     t=   832362.9
Qu     206075 E=     -424.4983452630 steps=  301 RMS= 0.78106E-03 Markov E=    -424.4983177     t=   832363.7
Qu     206076 E=     -414.0986772400 steps=  377 RMS= 0.95788E-03 Markov E=    -424.4983453     t=   832364.8
Qu     206077 E=     -418.6021481229 steps=  391 RMS= 0.97733E-03 Markov E=    -424.4983453     t=   832365.9
Qu     206078 E=     -415.8947862007 steps=  386 RMS= 0.90408E-03 Markov E=    -424.4983453     t=   832367.1
Qu     206079 E=     -419.7728872019 steps=  339 RMS= 0.94610E-03 Markov E=    -424.4983453     t=   832368.1
Qu     206080 E=     -415.7097728612 steps=  412 RMS= 0.97610E-03 Markov E=    -424.4983453     t=   832369.4
Qu     206081 E=     -411.3728112448 steps=  523 RMS= 0.76056E-03 Markov E=    -424.4983453     t=   832371.2
Qu     206082 E=     -417.7724251873 steps=  322 RMS= 0.73739E-03 Markov E=    -424.4983453     t=   832372.1
Qu     206083 E=     -417.7724248930 steps=  315 RMS= 0.78176E-03 Markov E=    -424.4983453     t=   832373.0
Qu     206084 E=     -411.9576305541 steps=  296 RMS= 0.83392E-03 Markov E=    -424.4983453     t=   832373.8
Qu     206085 E=     -420.1002058526 steps=  316 RMS= 0.97968E-03 Markov E=    -424.4983453     t=   832374.6
Qu     206086 E=     -424.4983018266 steps=  310 RMS= 0.99098E-03 Markov E=    -424.4983453     t=   832375.5
Qu     206087 E=     -413.8542364211 steps=  381 RMS= 0.96572E-03 Markov E=    -424.4983018     t=   832376.6
Qu     206088 E=     -415.9293284983 steps=  944 RMS= 0.96270E-03 Markov E=    -424.4983018     t=   832380.7
Qu     206089 E=     -424.4983404315 steps=  328 RMS= 0.92147E-03 Markov E=    -424.4983018     t=   832381.6
Qu     206090 E=     -420.8664679359 steps=  299 RMS= 0.95548E-03 Markov E=    -424.4983404     t=   832382.4
Qu     206091 E=     -424.4983371776 steps=  287 RMS= 0.86281E-03 Markov E=    -424.4983404     t=   832383.1
Qu     206092 E=     -417.7724299410 steps=  418 RMS= 0.97241E-03 Markov E=    -424.4983372     t=   832384.5
Qu     206093 E=     -419.0466652425 steps=  401 RMS= 0.95710E-03 Markov E=    -424.4983372     t=   832385.7
Qu     206094 E=     -418.5569150347 steps=  382 RMS= 0.72961E-03 Markov E=    -424.4983372     t=   832386.9
Qu     206095 E=     -406.1575668488 steps=  383 RMS= 0.92768E-03 Markov E=    -424.4983372     t=   832388.0
Qu     206096 E=     -417.7724275302 steps=  349 RMS= 0.76966E-03 Markov E=    -424.4983372     t=   832389.0
Qu     206097 E=     -424.4983362449 steps=  346 RMS= 0.89829E-03 Markov E=    -424.4983372     t=   832390.0
Qu     206098 E=     -417.7724160711 steps=  338 RMS= 0.99021E-03 Markov E=    -424.4983362     t=   832391.0
Qu     206099 E=     -419.0466613796 steps=  467 RMS= 0.98118E-03 Markov E=    -424.4983362     t=   832392.6
Qu     206100 E=     -411.1470010171 steps=  378 RMS= 0.97403E-03 Markov E=    -424.4983362     t=   832393.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     206101 E=     -416.5391772220 steps=  370 RMS= 0.87111E-03 Markov E=    -424.4983362     t=   832394.8
Qu     206102 E=     -402.5224875175 steps=  970 RMS= 0.88513E-03 Markov E=    -424.4983362     t=   832399.1
Qu     206103 E=     -414.2091344369 steps=  376 RMS= 0.88447E-03 Markov E=    -424.4983362     t=   832400.2
Qu     206104 E=     -418.5568933231 steps=  322 RMS= 0.97242E-03 Markov E=    -424.4983362     t=   832401.1
Qu     206105 E=     -417.5005952014 steps=  472 RMS= 0.90174E-03 Markov E=    -424.4983362     t=   832402.7
Qu     206106 E=     -419.0466535574 steps=  468 RMS= 0.77367E-03 Markov E=    -424.4983362     t=   832404.2
Qu     206107 E=     -415.7097770150 steps=  505 RMS= 0.93143E-03 Markov E=    -424.4983362     t=   832406.0
Qu     206108 E=     -408.1999623255 steps=  620 RMS= 0.83445E-03 Markov E=    -424.4983362     t=   832408.3
Qu     206109 E=     -417.3232039960 steps=  353 RMS= 0.98952E-03 Markov E=    -424.4983362     t=   832409.3
Qu     206110 E=     -422.6096439769 steps=  339 RMS= 0.85708E-03 Markov E=    -424.4983362     t=   832410.3
Qu     206111 E=     -422.6096505686 steps=  301 RMS= 0.82918E-03 Markov E=    -422.6096440     t=   832411.1
Qu     206112 E=     -424.4983408505 steps=  316 RMS= 0.94278E-03 Markov E=    -422.6096506     t=   832411.9
Qu     206113 E=     -414.0986662681 steps=  480 RMS= 0.90230E-03 Markov E=    -424.4983409     t=   832413.6
Qu     206114 E=     -404.0571047700 steps=  611 RMS= 0.66618E-03 Markov E=    -424.4983409     t=   832415.9
Qu     206115 E=     -424.4983332377 steps=  288 RMS= 0.76749E-03 Markov E=    -424.4983409     t=   832416.6
Qu     206116 E=     -417.7724357279 steps=  373 RMS= 0.96713E-03 Markov E=    -424.4983332     t=   832417.7
Qu     206117 E=     -424.4983249130 steps=  314 RMS= 0.98958E-03 Markov E=    -424.4983332     t=   832418.6
Qu     206118 E=     -407.0891588464 steps=  660 RMS= 0.67515E-03 Markov E=    -424.4983249     t=   832421.2
Qu     206119 E=     -418.1458575839 steps=  358 RMS= 0.77236E-03 Markov E=    -424.4983249     t=   832422.2
Qu     206120 E=     -424.4983253656 steps=  304 RMS= 0.94302E-03 Markov E=    -424.4983249     t=   832423.1
Qu     206121 E=     -410.2588593860 steps= 1131 RMS= 0.97399E-03 Markov E=    -424.4983254     t=   832428.3
Qu     206122 E=     -416.7252522875 steps=  399 RMS= 0.90454E-03 Markov E=    -424.4983254     t=   832429.5
Qu     206123 E=     -418.4955638760 steps=  299 RMS= 0.94359E-03 Markov E=    -424.4983254     t=   832430.3
Qu     206124 E=     -408.3485116101 steps=  326 RMS= 0.81509E-03 Markov E=    -424.4983254     t=   832431.2
Qu     206125 E=     -424.4983026977 steps=  279 RMS= 0.99034E-03 Markov E=    -424.4983254     t=   832432.0
Qu     206126 E=     -406.2014022218 steps=  630 RMS= 0.85532E-03 Markov E=    -424.4983027     t=   832434.4
Qu     206127 E=     -424.4983440840 steps=  335 RMS= 0.77391E-03 Markov E=    -424.4983027     t=   832435.3
Qu     206128 E=     -418.5568892749 steps=  270 RMS= 0.96899E-03 Markov E=    -424.4983441     t=   832436.0
Qu     206129 E=     -424.4983289772 steps=  320 RMS= 0.90306E-03 Markov E=    -424.4983441     t=   832436.9
Qu     206130 E=     -411.7792339461 steps=  375 RMS= 0.98359E-03 Markov E=    -424.4983290     t=   832438.0
Qu     206131 E=     -424.4983481355 steps=  524 RMS= 0.88334E-03 Markov E=    -424.4983290     t=   832439.8
Qu     206132 E=     -415.9714514670 steps=  644 RMS= 0.87504E-03 Markov E=    -424.4983481     t=   832442.3
Qu     206133 E=     -418.1458647739 steps=  417 RMS= 0.93848E-03 Markov E=    -424.4983481     t=   832443.6
Qu     206134 E=     -415.8055763378 steps=  331 RMS= 0.80777E-03 Markov E=    -424.4983481     t=   832444.6
Qu     206135 E=     -416.3149784966 steps=  420 RMS= 0.94048E-03 Markov E=    -424.4983481     t=   832445.9
Qu     206136 E=     -419.0466518496 steps=  412 RMS= 0.97710E-03 Markov E=    -424.4983481     t=   832447.1
Qu     206137 E=     -417.7724178768 steps=  359 RMS= 0.94996E-03 Markov E=    -424.4983481     t=   832448.2
Qu     206138 E=     -414.0986939702 steps=  494 RMS= 0.81068E-03 Markov E=    -424.4983481     t=   832449.9
Qu     206139 E=     -424.4983437727 steps=  338 RMS= 0.70700E-03 Markov E=    -424.4983481     t=   832450.8
Qu     206140 E=     -424.4983340097 steps=  298 RMS= 0.78308E-03 Markov E=    -424.4983438     t=   832451.6
Qu     206141 E=     -424.4983270061 steps=  302 RMS= 0.93082E-03 Markov E=    -424.4983340     t=   832452.4
Qu     206142 E=     -424.4983353673 steps=  335 RMS= 0.98588E-03 Markov E=    -424.4983270     t=   832453.3
Qu     206143 E=     -405.9456807486 steps=  530 RMS= 0.99223E-03 Markov E=    -424.4983354     t=   832455.2
Qu     206144 E=     -424.4983419913 steps=  306 RMS= 0.98909E-03 Markov E=    -424.4983354     t=   832456.0
Qu     206145 E=     -424.4983469705 steps=  371 RMS= 0.92075E-03 Markov E=    -424.4983420     t=   832457.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206146  did not converge
Qu     206146 E=   555965.5519325759 steps=  222 RMS=  107.93     Markov E=    -424.4983470     t=   832458.2
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     206147 E=     -424.4983410096 steps=  318 RMS= 0.71709E-03 Markov E=    -424.4983470     t=   832459.1
Qu     206148 E=     -424.4983411811 steps=  282 RMS= 0.92936E-03 Markov E=    -424.4983410     t=   832459.8
Qu     206149 E=     -417.8240118770 steps=  292 RMS= 0.95364E-03 Markov E=    -424.4983412     t=   832460.6
Qu     206150 E=     -419.7728975131 steps=  287 RMS= 0.92772E-03 Markov E=    -417.8240119     t=   832461.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     206151 E=     -418.4955538647 steps=  287 RMS= 0.97640E-03 Markov E=    -419.7728975     t=   832462.1
Qu     206152 E=     -414.9020662592 steps=  453 RMS= 0.93722E-03 Markov E=    -419.7728975     t=   832463.6
Qu     206153 E=     -411.5721272484 steps=  428 RMS= 0.83603E-03 Markov E=    -419.7728975     t=   832464.9
Qu     206154 E=     -424.4896483296 steps=  300 RMS= 0.87031E-03 Markov E=    -419.7728975     t=   832465.7
Qu     206155 E=     -405.3499130018 steps=  791 RMS= 0.82678E-03 Markov E=    -424.4896483     t=   832469.0
Qu     206156 E=     -424.4896554917 steps=  265 RMS= 0.73506E-03 Markov E=    -424.4896483     t=   832469.7
Qu     206157 E=     -411.8540314524 steps=  567 RMS= 0.78677E-03 Markov E=    -424.4896555     t=   832471.8
Qu     206158 E=     -422.2642555924 steps=  349 RMS= 0.96189E-03 Markov E=    -424.4896555     t=   832472.8
Qu     206159 E=     -406.6916209639 steps=  499 RMS= 0.82269E-03 Markov E=    -422.2642556     t=   832474.4
Qu     206160 E=     -393.8120397426 steps=  618 RMS= 0.75968E-03 Markov E=    -422.2642556     t=   832476.8
Qu     206161 E=     -419.3274265887 steps=  332 RMS= 0.99302E-03 Markov E=    -422.2642556     t=   832477.7
Qu     206162 E=     -422.2642528263 steps=  385 RMS= 0.95713E-03 Markov E=    -422.2642556     t=   832478.8
Qu     206163 E=     -422.2642256585 steps=  316 RMS= 0.98288E-03 Markov E=    -422.2642528     t=   832479.7
Qu     206164 E=     -417.6720702093 steps=  412 RMS= 0.92516E-03 Markov E=    -422.2642257     t=   832481.0
Qu     206165 E=     -418.4483780842 steps=  312 RMS= 0.87535E-03 Markov E=    -422.2642257     t=   832481.8
Qu     206166 E=     -419.3274219022 steps=  365 RMS= 0.86962E-03 Markov E=    -422.2642257     t=   832482.9
Qu     206167 E=     -415.7203511082 steps=  939 RMS= 0.97673E-03 Markov E=    -422.2642257     t=   832487.0
Qu     206168 E=     -414.1127591829 steps=  319 RMS= 0.84371E-03 Markov E=    -422.2642257     t=   832487.9
Qu     206169 E=     -416.5121080031 steps=  451 RMS= 0.95551E-03 Markov E=    -422.2642257     t=   832489.3
Qu     206170 E=     -415.2189606192 steps=  391 RMS= 0.95540E-03 Markov E=    -422.2642257     t=   832490.5
Qu     206171 E=     -420.5540954769 steps=  339 RMS= 0.95674E-03 Markov E=    -422.2642257     t=   832491.5
Qu     206172 E=     -415.2190007220 steps=  449 RMS= 0.88964E-03 Markov E=    -422.2642257     t=   832492.9
Qu     206173 E=     -381.7961264663 steps=  665 RMS= 0.96214E-03 Markov E=    -422.2642257     t=   832495.5
Qu     206174 E=     -415.8268699913 steps=  335 RMS= 0.90832E-03 Markov E=    -422.2642257     t=   832496.4
Qu     206175 E=     -418.4483758880 steps=  323 RMS= 0.87209E-03 Markov E=    -422.2642257     t=   832497.3
Qu     206176 E=     -418.4483941335 steps=  356 RMS= 0.83594E-03 Markov E=    -422.2642257     t=   832498.3
Qu     206177 E=     -422.2642528598 steps=  326 RMS= 0.97067E-03 Markov E=    -422.2642257     t=   832499.2
Qu     206178 E=     -419.3274413204 steps=  344 RMS= 0.78755E-03 Markov E=    -422.2642529     t=   832500.2
Qu     206179 E=     -418.4483679908 steps=  310 RMS= 0.91343E-03 Markov E=    -422.2642529     t=   832501.0
Qu     206180 E=     -422.2642382987 steps=  268 RMS= 0.95089E-03 Markov E=    -422.2642529     t=   832501.7
Qu     206181 E=     -420.5541050865 steps=  346 RMS= 0.96835E-03 Markov E=    -422.2642383     t=   832502.8
Qu     206182 E=     -422.2642333065 steps=  243 RMS= 0.93987E-03 Markov E=    -422.2642383     t=   832503.4
Qu     206183 E=     -422.2642526930 steps=  289 RMS= 0.89937E-03 Markov E=    -422.2642333     t=   832504.1
Qu     206184 E=     -422.1730380032 steps=  410 RMS= 0.99737E-03 Markov E=    -422.2642527     t=   832505.4
Qu     206185 E=     -407.0457428069 steps=  374 RMS= 0.86943E-03 Markov E=    -422.1730380     t=   832506.5
Qu     206186 E=     -415.4678070255 steps=  271 RMS= 0.86656E-03 Markov E=    -422.1730380     t=   832507.2
Qu     206187 E=     -410.7858698178 steps=  474 RMS= 0.96263E-03 Markov E=    -422.1730380     t=   832508.6
Qu     206188 E=     -407.0457551737 steps=  401 RMS= 0.96440E-03 Markov E=    -422.1730380     t=   832509.7
Qu     206189 E=     -414.4479377817 steps=  441 RMS= 0.80938E-03 Markov E=    -422.1730380     t=   832511.0
Qu     206190 E=     -407.5082293672 steps=  314 RMS= 0.95951E-03 Markov E=    -422.1730380     t=   832511.8
Qu     206191 E=     -419.3274425604 steps=  561 RMS= 0.62976E-03 Markov E=    -422.1730380     t=   832513.5
Qu     206192 E=     -417.1246452647 steps=  342 RMS= 0.85887E-03 Markov E=    -422.1730380     t=   832514.4
Qu     206193 E=     -416.0053556774 steps=  421 RMS= 0.94053E-03 Markov E=    -422.1730380     t=   832515.6
Qu     206194 E=     -422.1730255540 steps=  268 RMS= 0.94905E-03 Markov E=    -422.1730380     t=   832516.3
Qu     206195 E=     -417.0715571704 steps=  355 RMS= 0.99253E-03 Markov E=    -422.1730256     t=   832517.2
Qu     206196 E=     -415.2190047803 steps=  407 RMS= 0.74310E-03 Markov E=    -422.1730256     t=   832518.3
Qu     206197 E=     -415.4678114017 steps=  314 RMS= 0.81664E-03 Markov E=    -422.1730256     t=   832519.1
Qu     206198 E=     -416.0053511868 steps=  358 RMS= 0.93589E-03 Markov E=    -422.1730256     t=   832520.1
Qu     206199 E=     -422.1730323392 steps=  308 RMS= 0.81866E-03 Markov E=    -422.1730256     t=   832520.8
Qu     206200 E=     -404.4483772324 steps=  720 RMS= 0.80796E-03 Markov E=    -422.1730323     t=   832523.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     206201 E=     -422.1730042421 steps=  271 RMS= 0.96478E-03 Markov E=    -422.1730323     t=   832524.0
Qu     206202 E=     -417.1935867410 steps=  345 RMS= 0.97854E-03 Markov E=    -422.1730042     t=   832524.9
Qu     206203 E=     -413.4503295707 steps=  323 RMS= 0.85352E-03 Markov E=    -422.1730042     t=   832525.7
Qu     206204 E=     -417.1246319134 steps=  287 RMS= 0.94670E-03 Markov E=    -422.1730042     t=   832526.4
Qu     206205 E=     -420.5540987195 steps=  315 RMS= 0.98040E-03 Markov E=    -422.1730042     t=   832527.2
Qu     206206 E=     -420.5540881515 steps=  349 RMS= 0.97511E-03 Markov E=    -420.5540987     t=   832528.1
Qu     206207 E=     -409.9272355120 steps=  595 RMS= 0.80960E-03 Markov E=    -420.5540882     t=   832530.0
Qu     206208 E=     -420.5541350944 steps=  733 RMS= 0.83206E-03 Markov E=    -420.5540882     t=   832532.6
Qu     206209 E=     -420.5541149631 steps=  405 RMS= 0.98929E-03 Markov E=    -420.5541351     t=   832533.7
Qu     206210 E=     -420.5541111561 steps=  401 RMS= 0.94409E-03 Markov E=    -420.5541150     t=   832534.8
Qu     206211 E=     -420.5540892723 steps=  323 RMS= 0.98438E-03 Markov E=    -420.5541112     t=   832535.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206212  did not converge
Qu     206212 E=   402749.6242538925 steps= 4788 RMS= 0.53442E-02 Markov E=    -420.5540893     t=   832556.9
Qu     206213 E=     -413.9609565717 steps=  607 RMS= 0.81165E-03 Markov E=    -420.5540893     t=   832558.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206214  did not converge
Qu     206214 E=   970978.8209321909 steps= 4258 RMS= 0.12633E-01 Markov E=    -420.5540893     t=   832577.3
Qu     206215 E=     -420.5541134831 steps=  312 RMS= 0.95251E-03 Markov E=    -420.5540893     t=   832578.1
Qu     206216 E=     -401.6261749522 steps=  671 RMS= 0.86555E-03 Markov E=    -420.5541135     t=   832580.4
Qu     206217 E=     -393.3920294315 steps=  606 RMS= 0.97958E-03 Markov E=    -420.5541135     t=   832582.4
Qu     206218 E=     -420.5541172700 steps=  342 RMS= 0.85025E-03 Markov E=    -420.5541135     t=   832583.3
Qu     206219 E=     -411.3370765947 steps=  562 RMS= 0.95736E-03 Markov E=    -420.5541173     t=   832585.1
Qu     206220 E=     -420.5540719689 steps=  274 RMS= 0.99756E-03 Markov E=    -420.5541173     t=   832585.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206221  did not converge
Qu     206221 E=   414808.0762370474 steps= 5371 RMS= 0.40944E-02 Markov E=    -420.5540720     t=   832609.9
Qu     206222 E=     -398.8091174479 steps=  550 RMS= 0.89232E-03 Markov E=    -420.5540720     t=   832611.6
Qu     206223 E=     -420.5541088910 steps=  597 RMS= 0.84754E-03 Markov E=    -420.5540720     t=   832613.5
Qu     206224 E=     -420.5541164945 steps=  276 RMS= 0.97294E-03 Markov E=    -420.5541089     t=   832614.2
Qu     206225 E=     -420.5541197202 steps=  381 RMS= 0.76463E-03 Markov E=    -420.5541165     t=   832615.2
Qu     206226 E=     -401.7158409434 steps=  606 RMS= 0.86939E-03 Markov E=    -420.5541197     t=   832617.2
Qu     206227 E=     -416.2904934161 steps=  307 RMS= 0.89992E-03 Markov E=    -420.5541197     t=   832618.0
Qu     206228 E=     -420.5541097657 steps=  529 RMS= 0.94157E-03 Markov E=    -420.5541197     t=   832619.6
Qu     206229 E=     -418.8931358244 steps=  347 RMS= 0.98470E-03 Markov E=    -420.5541098     t=   832620.5
Qu     206230 E=     -420.5541082933 steps=  632 RMS= 0.95616E-03 Markov E=    -420.5541098     t=   832622.6
Qu     206231 E=     -424.4983373171 steps=  373 RMS= 0.89337E-03 Markov E=    -420.5541083     t=   832623.6
Qu     206232 E=     -416.3129150937 steps=  383 RMS= 0.94981E-03 Markov E=    -424.4983373     t=   832624.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206233  did not converge
Qu     206233 E=   555759.1431131809 steps= 4239 RMS= 0.10337E-01 Markov E=    -424.4983373     t=   832643.3
Qu     206234 E=     -410.5055493112 steps=  431 RMS= 0.88473E-03 Markov E=    -424.4983373     t=   832644.5
Qu     206235 E=     -403.2917253598 steps=  442 RMS= 0.93339E-03 Markov E=    -424.4983373     t=   832645.8
Qu     206236 E=     -406.3809270180 steps=  400 RMS= 0.98191E-03 Markov E=    -424.4983373     t=   832646.9
Qu     206237 E=     -415.7169311321 steps=  348 RMS= 0.77516E-03 Markov E=    -424.4983373     t=   832647.8
Qu     206238 E=     -424.4983308108 steps=  374 RMS= 0.99285E-03 Markov E=    -424.4983373     t=   832648.8
Qu     206239 E=     -418.6021587176 steps=  344 RMS= 0.93110E-03 Markov E=    -424.4983308     t=   832649.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206240  did not converge
Qu     206240 E=   401913.4703451134 steps= 5937 RMS= 0.11706E-01 Markov E=    -424.4983308     t=   832676.2
Qu     206241 E=     -415.7097627444 steps=  354 RMS= 0.87641E-03 Markov E=    -424.4983308     t=   832677.1
Qu     206242 E=     -408.6327274334 steps=  595 RMS= 0.96701E-03 Markov E=    -424.4983308     t=   832679.0
Qu     206243 E=     -415.7113123542 steps=  392 RMS= 0.98193E-03 Markov E=    -424.4983308     t=   832680.1
Qu     206244 E=     -416.7252483762 steps=  384 RMS= 0.84819E-03 Markov E=    -424.4983308     t=   832681.1
Qu     206245 E=     -407.2810703467 steps=  477 RMS= 0.99281E-03 Markov E=    -424.4983308     t=   832682.5
Qu     206246 E=     -415.8056052337 steps=  556 RMS= 0.99849E-03 Markov E=    -424.4983308     t=   832684.3
Qu     206247 E=     -415.7641414344 steps=  360 RMS= 0.99763E-03 Markov E=    -424.4983308     t=   832685.2
Qu     206248 E=     -424.4983259985 steps=  335 RMS= 0.90918E-03 Markov E=    -424.4983308     t=   832686.1
Qu     206249 E=     -414.0309377178 steps=  347 RMS= 0.99118E-03 Markov E=    -424.4983260     t=   832687.0
Qu     206250 E=     -415.2606004794 steps=  390 RMS= 0.93322E-03 Markov E=    -424.4983260     t=   832688.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     206251 E=     -411.2709727339 steps=  341 RMS= 0.99423E-03 Markov E=    -415.2606005     t=   832689.0
WARNING - Quench  206252  did not converge
Qu     206252 E=   970567.0909410628 steps=10000 RMS= 0.19038     Markov E=    -415.2606005     t=   832734.4
Qu     206253 E=     -415.2605782132 steps=  390 RMS= 0.99786E-03 Markov E=    -415.2606005     t=   832735.4
Qu     206254 E=     -415.1901170081 steps=  328 RMS= 0.98197E-03 Markov E=    -415.2605782     t=   832736.3
Qu     206255 E=     -396.6913360733 steps=  559 RMS= 0.99484E-03 Markov E=    -415.1901170     t=   832738.1
Qu     206256 E=     -415.6290992527 steps=  381 RMS= 0.78328E-03 Markov E=    -415.1901170     t=   832739.1
Qu     206257 E=     -414.5379319566 steps=  481 RMS= 0.90107E-03 Markov E=    -415.6290993     t=   832740.6
Qu     206258 E=     -415.6290853203 steps=  385 RMS= 0.85478E-03 Markov E=    -415.6290993     t=   832741.6
Qu     206259 E=     -415.6290674029 steps=  324 RMS= 0.99565E-03 Markov E=    -415.6290853     t=   832742.4
Qu     206260 E=     -415.5142110208 steps=  569 RMS= 0.90840E-03 Markov E=    -415.6290674     t=   832744.2
Qu     206261 E=     -406.3114251116 steps=  396 RMS= 0.86681E-03 Markov E=    -415.5142110     t=   832745.3
Qu     206262 E=     -403.0125789534 steps=  868 RMS= 0.96224E-03 Markov E=    -415.5142110     t=   832748.5
Qu     206263 E=     -414.4535621218 steps=  291 RMS= 0.96037E-03 Markov E=    -415.5142110     t=   832749.2
Qu     206264 E=     -401.2753087774 steps=  525 RMS= 0.93790E-03 Markov E=    -414.4535621     t=   832750.8
Qu     206265 E=     -417.2109707190 steps=  275 RMS= 0.94572E-03 Markov E=    -414.4535621     t=   832751.5
Qu     206266 E=     -415.5141962211 steps=  343 RMS= 0.83391E-03 Markov E=    -417.2109707     t=   832752.3
Qu     206267 E=     -411.7716990315 steps=  415 RMS= 0.89796E-03 Markov E=    -415.5141962     t=   832753.5
Qu     206268 E=     -417.4267333127 steps=  294 RMS= 0.77720E-03 Markov E=    -415.5141962     t=   832754.2
Qu     206269 E=     -416.1450825369 steps=  381 RMS= 0.99726E-03 Markov E=    -417.4267333     t=   832755.3
Qu     206270 E=     -421.7239751944 steps=  324 RMS= 0.88439E-03 Markov E=    -416.1450825     t=   832756.1
Qu     206271 E=     -421.7239644380 steps=  289 RMS= 0.95581E-03 Markov E=    -421.7239752     t=   832756.8
Qu     206272 E=     -416.3733876804 steps=  353 RMS= 0.98828E-03 Markov E=    -421.7239644     t=   832757.8
Qu     206273 E=     -416.3733804164 steps=  361 RMS= 0.87183E-03 Markov E=    -421.7239644     t=   832758.7
Qu     206274 E=     -412.1258159165 steps=  385 RMS= 0.98117E-03 Markov E=    -421.7239644     t=   832759.8
Qu     206275 E=     -405.9521690147 steps=  614 RMS= 0.83127E-03 Markov E=    -421.7239644     t=   832761.8
Qu     206276 E=     -418.8108191671 steps=  339 RMS= 0.76868E-03 Markov E=    -421.7239644     t=   832762.7
Qu     206277 E=     -418.8108142560 steps=  357 RMS= 0.96712E-03 Markov E=    -421.7239644     t=   832763.6
Qu     206278 E=     -417.1437390110 steps=  527 RMS= 0.97138E-03 Markov E=    -421.7239644     t=   832765.2
Qu     206279 E=     -408.2818304953 steps=  422 RMS= 0.81616E-03 Markov E=    -421.7239644     t=   832766.4
Qu     206280 E=     -415.2726857573 steps=  316 RMS= 0.93268E-03 Markov E=    -421.7239644     t=   832767.2
Qu     206281 E=     -414.0986697932 steps=  458 RMS= 0.80904E-03 Markov E=    -421.7239644     t=   832768.6
Qu     206282 E=     -418.6021693974 steps=  448 RMS= 0.88010E-03 Markov E=    -421.7239644     t=   832769.9
Qu     206283 E=     -416.3733811738 steps=  411 RMS= 0.99580E-03 Markov E=    -421.7239644     t=   832771.0
Qu     206284 E=     -412.4531276073 steps=  759 RMS= 0.91068E-03 Markov E=    -421.7239644     t=   832773.7
Qu     206285 E=     -418.6021678809 steps=  384 RMS= 0.93463E-03 Markov E=    -421.7239644     t=   832774.7
Qu     206286 E=     -409.2330596060 steps=  410 RMS= 0.96905E-03 Markov E=    -421.7239644     t=   832775.9
Qu     206287 E=     -418.8108194705 steps=  335 RMS= 0.96757E-03 Markov E=    -421.7239644     t=   832776.7
Qu     206288 E=     -421.7239414820 steps=  278 RMS= 0.94000E-03 Markov E=    -418.8108195     t=   832777.4
Qu     206289 E=     -411.2511656204 steps=  474 RMS= 0.97190E-03 Markov E=    -421.7239415     t=   832778.8
Qu     206290 E=     -415.7113121926 steps=  352 RMS= 0.79146E-03 Markov E=    -421.7239415     t=   832779.8
Qu     206291 E=     -421.7239766191 steps=  280 RMS= 0.88130E-03 Markov E=    -421.7239415     t=   832780.4
Qu     206292 E=     -401.8694992848 steps=  419 RMS= 0.95643E-03 Markov E=    -421.7239766     t=   832781.6
Qu     206293 E=     -396.8846732609 steps=  828 RMS= 0.89350E-03 Markov E=    -421.7239766     t=   832784.5
Qu     206294 E=     -421.7239704928 steps=  326 RMS= 0.83917E-03 Markov E=    -421.7239766     t=   832785.3
Qu     206295 E=     -414.0986698007 steps=  360 RMS= 0.92236E-03 Markov E=    -421.7239705     t=   832786.2
Qu     206296 E=     -408.1949029814 steps=  455 RMS= 0.92425E-03 Markov E=    -421.7239705     t=   832787.6
Qu     206297 E=     -411.2511719813 steps=  515 RMS= 0.97037E-03 Markov E=    -421.7239705     t=   832789.1
Qu     206298 E=     -418.8108470931 steps=  308 RMS= 0.89584E-03 Markov E=    -421.7239705     t=   832789.9
Qu     206299 E=     -418.8108344227 steps=  317 RMS= 0.93033E-03 Markov E=    -418.8108471     t=   832790.7
Qu     206300 E=     -418.8108421696 steps=  329 RMS= 0.92100E-03 Markov E=    -418.8108344     t=   832791.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     206301 E=     -416.8646560708 steps=  360 RMS= 0.87870E-03 Markov E=    -418.8108422     t=   832792.6
Qu     206302 E=     -418.8108291860 steps=  335 RMS= 0.77079E-03 Markov E=    -418.8108422     t=   832793.4
Qu     206303 E=     -418.8108136785 steps=  277 RMS= 0.90133E-03 Markov E=    -418.8108292     t=   832794.1
Qu     206304 E=     -412.5750239886 steps=  391 RMS= 0.87210E-03 Markov E=    -418.8108137     t=   832795.2
Qu     206305 E=     -418.8108134773 steps=  594 RMS= 0.77209E-03 Markov E=    -418.8108137     t=   832797.1
Qu     206306 E=     -421.7239728154 steps=  338 RMS= 0.89503E-03 Markov E=    -418.8108135     t=   832798.0
Qu     206307 E=     -418.6021090730 steps=  367 RMS= 0.90723E-03 Markov E=    -421.7239728     t=   832799.0
Qu     206308 E=     -421.7239674255 steps=  391 RMS= 0.95416E-03 Markov E=    -421.7239728     t=   832800.0
Qu     206309 E=     -418.8108280119 steps=  337 RMS= 0.80753E-03 Markov E=    -421.7239674     t=   832800.9
Qu     206310 E=     -414.3865936360 steps=  361 RMS= 0.99265E-03 Markov E=    -421.7239674     t=   832801.8
Qu     206311 E=     -407.2950343208 steps=  443 RMS= 0.94941E-03 Markov E=    -421.7239674     t=   832803.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206312  did not converge
Qu     206312 E=   414812.3390417896 steps= 5980 RMS= 0.92894E-02 Markov E=    -421.7239674     t=   832829.9
Qu     206313 E=     -421.7239568696 steps=  311 RMS= 0.93845E-03 Markov E=    -421.7239674     t=   832830.7
Qu     206314 E=     -421.7239561383 steps=  312 RMS= 0.93727E-03 Markov E=    -421.7239569     t=   832831.4
Qu     206315 E=     -406.6892220332 steps=  389 RMS= 0.98959E-03 Markov E=    -421.7239561     t=   832832.5
Qu     206316 E=     -392.4123111225 steps=  491 RMS= 0.90843E-03 Markov E=    -421.7239561     t=   832834.0
Qu     206317 E=     -401.5685445212 steps=  565 RMS= 0.99344E-03 Markov E=    -421.7239561     t=   832835.7
Qu     206318 E=     -418.6021450699 steps=  340 RMS= 0.96164E-03 Markov E=    -421.7239561     t=   832836.6
Qu     206319 E=     -418.6021650706 steps=  353 RMS= 0.88895E-03 Markov E=    -421.7239561     t=   832837.5
Qu     206320 E=     -418.6021626817 steps=  500 RMS= 0.96994E-03 Markov E=    -421.7239561     t=   832839.0
Qu     206321 E=     -413.4733631590 steps=  462 RMS= 0.80317E-03 Markov E=    -418.6021627     t=   832840.4
Qu     206322 E=     -413.7425497933 steps=  399 RMS= 0.68924E-03 Markov E=    -413.4733632     t=   832841.5
Qu     206323 E=     -413.7425463211 steps=  407 RMS= 0.82185E-03 Markov E=    -413.7425498     t=   832842.6
Qu     206324 E=     -412.0889626520 steps=  450 RMS= 0.68976E-03 Markov E=    -413.7425463     t=   832843.9
Qu     206325 E=     -412.2134823900 steps=  485 RMS= 0.91808E-03 Markov E=    -413.7425463     t=   832845.3
Qu     206326 E=     -414.9559563647 steps=  454 RMS= 0.87819E-03 Markov E=    -413.7425463     t=   832846.6
Qu     206327 E=     -414.9559534093 steps=  427 RMS= 0.91655E-03 Markov E=    -414.9559564     t=   832847.8
Qu     206328 E=     -411.0918413783 steps=  407 RMS= 0.99876E-03 Markov E=    -414.9559534     t=   832848.9
Qu     206329 E=     -414.9559574467 steps=  456 RMS= 0.93144E-03 Markov E=    -414.9559534     t=   832850.3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206330  did not converge
Qu     206330 E=   403023.9623575453 steps= 5642 RMS= 0.46584E-02 Markov E=    -414.9559574     t=   832876.2
Qu     206331 E=     -414.9559417111 steps=  416 RMS= 0.86618E-03 Markov E=    -414.9559574     t=   832877.3
Qu     206332 E=     -414.9559623702 steps=  410 RMS= 0.89688E-03 Markov E=    -414.9559417     t=   832878.5
Qu     206333 E=     -414.9559469050 steps=  421 RMS= 0.71325E-03 Markov E=    -414.9559624     t=   832879.6
Qu     206334 E=     -414.9559583369 steps=  400 RMS= 0.78568E-03 Markov E=    -414.9559469     t=   832880.7
Qu     206335 E=     -414.9559611982 steps=  374 RMS= 0.93969E-03 Markov E=    -414.9559583     t=   832881.7
Qu     206336 E=     -414.9559003348 steps=  324 RMS= 0.95740E-03 Markov E=    -414.9559612     t=   832882.6
Qu     206337 E=     -412.0889669287 steps=  763 RMS= 0.87873E-03 Markov E=    -414.9559003     t=   832885.2
Qu     206338 E=     -414.9559406997 steps=  647 RMS= 0.80372E-03 Markov E=    -414.9559003     t=   832887.4
Qu     206339 E=     -375.3355505208 steps=  761 RMS= 0.99796E-03 Markov E=    -414.9559407     t=   832890.0
Qu     206340 E=     -414.9559569917 steps=  474 RMS= 0.91525E-03 Markov E=    -414.9559407     t=   832891.4
Qu     206341 E=     -414.9558956850 steps=  357 RMS= 0.84886E-03 Markov E=    -414.9559570     t=   832892.3
Qu     206342 E=     -415.2003887912 steps=  703 RMS= 0.98590E-03 Markov E=    -414.9558957     t=   832894.8
Qu     206343 E=     -405.6665068850 steps=  734 RMS= 0.97458E-03 Markov E=    -415.2003888     t=   832897.2
Qu     206344 E=     -415.2003849871 steps=  433 RMS= 0.89599E-03 Markov E=    -415.2003888     t=   832898.5
Qu     206345 E=     -405.7787261954 steps=  653 RMS= 0.94165E-03 Markov E=    -415.2003850     t=   832900.7
Qu     206346 E=     -415.2003446843 steps=  279 RMS= 0.98298E-03 Markov E=    -415.2003850     t=   832901.4
Qu     206347 E=     -412.7966173065 steps=  309 RMS= 0.93946E-03 Markov E=    -415.2003447     t=   832902.2
Qu     206348 E=     -409.3859560411 steps=  792 RMS= 0.95112E-03 Markov E=    -412.7966173     t=   832904.9
Qu     206349 E=     -415.2003786560 steps=  380 RMS= 0.81251E-03 Markov E=    -412.7966173     t=   832905.9
Qu     206350 E=     -411.1086384904 steps=  390 RMS= 0.87913E-03 Markov E=    -415.2003787     t=   832907.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     206351 E=     -413.3807382370 steps=  295 RMS= 0.92601E-03 Markov E=    -415.2003787     t=   832907.7
Qu     206352 E=     -420.5028942794 steps=  414 RMS= 0.94061E-03 Markov E=    -413.3807382     t=   832909.0
Qu     206353 E=     -404.1046913371 steps=  501 RMS= 0.84851E-03 Markov E=    -420.5028943     t=   832910.5
Qu     206354 E=     -420.5029139722 steps=  323 RMS= 0.71539E-03 Markov E=    -420.5028943     t=   832911.3
Qu     206355 E=     -416.1818058479 steps=  393 RMS= 0.94584E-03 Markov E=    -420.5029140     t=   832912.4
Qu     206356 E=     -400.9790113187 steps=  616 RMS= 0.87127E-03 Markov E=    -420.5029140     t=   832914.4
Qu     206357 E=     -420.5029038474 steps=  396 RMS= 0.87210E-03 Markov E=    -420.5029140     t=   832915.5
Qu     206358 E=     -421.9794090207 steps=  340 RMS= 0.81503E-03 Markov E=    -420.5029038     t=   832916.4
Qu     206359 E=     -425.9963985208 steps=  427 RMS= 0.87785E-03 Markov E=    -421.9794090     t=   832917.6
Qu     206360 E=     -422.2642594062 steps=  271 RMS= 0.89914E-03 Markov E=    -425.9963985     t=   832918.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206361  did not converge
Qu     206361 E=  1025852.7048648320 steps= 9278 RMS= 0.23251E-01 Markov E=    -425.9963985     t=   832960.7
Qu     206362 E=     -425.9963789955 steps=  321 RMS= 0.99195E-03 Markov E=    -425.9963985     t=   832961.6
Qu     206363 E=     -396.7068817066 steps=  707 RMS= 0.84259E-03 Markov E=    -425.9963790     t=   832963.9
Qu     206364 E=     -410.7447393137 steps=  708 RMS= 0.97937E-03 Markov E=    -425.9963790     t=   832966.3
Qu     206365 E=     -409.9272412488 steps=  692 RMS= 0.89143E-03 Markov E=    -425.9963790     t=   832968.7
Qu     206366 E=     -419.3274246199 steps=  479 RMS= 0.84982E-03 Markov E=    -425.9963790     t=   832970.1
Qu     206367 E=     -418.2805273540 steps=  342 RMS= 0.97306E-03 Markov E=    -425.9963790     t=   832971.0
Qu     206368 E=     -425.9963818100 steps=  255 RMS= 0.98079E-03 Markov E=    -425.9963790     t=   832971.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206369  did not converge
Qu     206369 E=   415025.5498689301 steps= 8199 RMS= 0.55286E-02 Markov E=    -425.9963818     t=   833008.5
Qu     206370 E=     -416.0053466035 steps=  343 RMS= 0.89048E-03 Markov E=    -425.9963818     t=   833009.4
Qu     206371 E=     -424.4896479359 steps=  285 RMS= 0.91857E-03 Markov E=    -425.9963818     t=   833010.1
Qu     206372 E=     -419.4949091367 steps=  318 RMS= 0.79997E-03 Markov E=    -424.4896479     t=   833010.9
Qu     206373 E=     -417.5329025426 steps=  389 RMS= 0.88986E-03 Markov E=    -424.4896479     t=   833012.0
Qu     206374 E=     -408.2406336027 steps=  527 RMS= 0.93725E-03 Markov E=    -424.4896479     t=   833013.7
Qu     206375 E=     -424.4896411873 steps=  272 RMS= 0.77728E-03 Markov E=    -424.4896479     t=   833014.3
Qu     206376 E=     -419.5602147556 steps=  339 RMS= 0.89605E-03 Markov E=    -424.4896412     t=   833015.2
Qu     206377 E=     -392.7318743587 steps=  603 RMS= 0.95821E-03 Markov E=    -424.4896412     t=   833017.2
Qu     206378 E=     -417.7156423972 steps=  321 RMS= 0.86426E-03 Markov E=    -424.4896412     t=   833018.1
Qu     206379 E=     -407.3817545355 steps=  713 RMS= 0.82022E-03 Markov E=    -424.4896412     t=   833020.5
Qu     206380 E=     -411.5706381477 steps=  401 RMS= 0.97645E-03 Markov E=    -424.4896412     t=   833021.6
Qu     206381 E=     -418.5782716187 steps=  306 RMS= 0.94196E-03 Markov E=    -424.4896412     t=   833022.4
Qu     206382 E=     -414.9020627173 steps=  522 RMS= 0.92655E-03 Markov E=    -424.4896412     t=   833024.0
Qu     206383 E=     -417.5769993073 steps=  352 RMS= 0.96188E-03 Markov E=    -424.4896412     t=   833024.9
Qu     206384 E=     -402.0741818685 steps=  849 RMS= 0.78379E-03 Markov E=    -424.4896412     t=   833028.0
Qu     206385 E=     -422.2642557004 steps=  313 RMS= 0.97942E-03 Markov E=    -424.4896412     t=   833028.8
Qu     206386 E=     -387.1381005984 steps=  481 RMS= 0.85603E-03 Markov E=    -424.4896412     t=   833030.2
Qu     206387 E=     -415.0071674088 steps=  311 RMS= 0.88473E-03 Markov E=    -424.4896412     t=   833031.0
Qu     206388 E=     -419.5602137236 steps=  414 RMS= 0.85907E-03 Markov E=    -424.4896412     t=   833032.1
WARNING - Quench  206389  did not converge
Qu     206389 E=  1018920.6111399050 steps=10000 RMS=  4.7103     Markov E=    -424.4896412     t=   833076.7
Qu     206390 E=     -402.1088317357 steps=  610 RMS= 0.99057E-03 Markov E=    -424.4896412     t=   833078.7
Qu     206391 E=     -412.7611553719 steps=  343 RMS= 0.89361E-03 Markov E=    -424.4896412     t=   833079.6
Qu     206392 E=     -417.5123211295 steps=  474 RMS= 0.93868E-03 Markov E=    -424.4896412     t=   833081.0
Qu     206393 E=     -419.5601947496 steps=  322 RMS= 0.89952E-03 Markov E=    -424.4896412     t=   833081.8
Qu     206394 E=     -416.0053549237 steps=  393 RMS= 0.89704E-03 Markov E=    -424.4896412     t=   833082.9
Qu     206395 E=     -418.4955868001 steps=  334 RMS= 0.99012E-03 Markov E=    -424.4896412     t=   833083.8
Qu     206396 E=     -407.7520473754 steps=  393 RMS= 0.98730E-03 Markov E=    -424.4896412     t=   833084.9
Qu     206397 E=     -405.3662149818 steps=  355 RMS= 0.97086E-03 Markov E=    -424.4896412     t=   833085.8
Qu     206398 E=     -416.4661142263 steps=  352 RMS= 0.81743E-03 Markov E=    -424.4896412     t=   833086.7
Qu     206399 E=     -424.4896363286 steps=  292 RMS= 0.99165E-03 Markov E=    -424.4896412     t=   833087.4
Qu     206400 E=     -417.7156406211 steps=  313 RMS= 0.71552E-03 Markov E=    -424.4896363     t=   833088.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     206401 E=     -407.2195237213 steps=  789 RMS= 0.59360E-03 Markov E=    -424.4896363     t=   833091.0
Qu     206402 E=     -415.5769252836 steps=  385 RMS= 0.95588E-03 Markov E=    -424.4896363     t=   833092.1
Qu     206403 E=     -415.4030990472 steps=  331 RMS= 0.98535E-03 Markov E=    -424.4896363     t=   833092.9
Qu     206404 E=     -419.5602153197 steps=  364 RMS= 0.95341E-03 Markov E=    -424.4896363     t=   833093.9
Qu     206405 E=     -414.3416250991 steps=  299 RMS= 0.95218E-03 Markov E=    -424.4896363     t=   833094.7
Qu     206406 E=     -415.4030978122 steps=  302 RMS= 0.71328E-03 Markov E=    -424.4896363     t=   833095.4
Qu     206407 E=     -416.4661146599 steps=  488 RMS= 0.79754E-03 Markov E=    -424.4896363     t=   833096.9
Qu     206408 E=     -416.5914555622 steps=  335 RMS= 0.83042E-03 Markov E=    -424.4896363     t=   833097.8
Qu     206409 E=     -419.5602257315 steps=  372 RMS= 0.86378E-03 Markov E=    -424.4896363     t=   833098.8
Qu     206410 E=     -415.0072025814 steps=  279 RMS= 0.73897E-03 Markov E=    -424.4896363     t=   833099.4
Qu     206411 E=     -407.1958515001 steps=  827 RMS= 0.61181E-03 Markov E=    -424.4896363     t=   833102.4
Qu     206412 E=     -418.3391135434 steps=  373 RMS= 0.97473E-03 Markov E=    -424.4896363     t=   833103.4
Qu     206413 E=     -422.6096639285 steps=  384 RMS= 0.88628E-03 Markov E=    -424.4896363     t=   833104.5
Qu     206414 E=     -417.7156509733 steps=  409 RMS= 0.98823E-03 Markov E=    -424.4896363     t=   833105.6
Qu     206415 E=     -419.5602179699 steps=  488 RMS= 0.82251E-03 Markov E=    -424.4896363     t=   833107.1
Qu     206416 E=     -414.9020659232 steps=  529 RMS= 0.91581E-03 Markov E=    -419.5602180     t=   833108.7
Qu     206417 E=     -419.5602112654 steps=  314 RMS= 0.94935E-03 Markov E=    -419.5602180     t=   833109.5
Qu     206418 E=     -414.9020572264 steps=  457 RMS= 0.76611E-03 Markov E=    -419.5602113     t=   833110.8
Qu     206419 E=     -419.5602095711 steps=  279 RMS= 0.87493E-03 Markov E=    -419.5602113     t=   833111.5
Qu     206420 E=     -414.9020670223 steps=  448 RMS= 0.96073E-03 Markov E=    -419.5602096     t=   833112.8
Qu     206421 E=     -419.5602227968 steps=  305 RMS= 0.83324E-03 Markov E=    -419.5602096     t=   833113.5
Qu     206422 E=     -422.6096603447 steps=  296 RMS= 0.99854E-03 Markov E=    -419.5602228     t=   833114.3
Qu     206423 E=     -422.6096626274 steps=  325 RMS= 0.90974E-03 Markov E=    -422.6096603     t=   833115.1
Qu     206424 E=     -414.9020495705 steps=  443 RMS= 0.89269E-03 Markov E=    -422.6096626     t=   833116.4
Qu     206425 E=     -406.7193291792 steps=  416 RMS= 0.90576E-03 Markov E=    -422.6096626     t=   833117.5
Qu     206426 E=     -422.6096649145 steps=  319 RMS= 0.88951E-03 Markov E=    -422.6096626     t=   833118.3
Qu     206427 E=     -419.5601888961 steps=  322 RMS= 0.96681E-03 Markov E=    -422.6096649     t=   833119.1
Qu     206428 E=     -411.8540370358 steps=  650 RMS= 0.84718E-03 Markov E=    -422.6096649     t=   833121.3
Qu     206429 E=     -414.9020628439 steps=  361 RMS= 0.71355E-03 Markov E=    -422.6096649     t=   833122.3
Qu     206430 E=     -416.9497108479 steps=  391 RMS= 0.87384E-03 Markov E=    -422.6096649     t=   833123.3
Qu     206431 E=     -407.7520543056 steps=  443 RMS= 0.76292E-03 Markov E=    -422.6096649     t=   833124.6
Qu     206432 E=     -419.5602284315 steps=  371 RMS= 0.86714E-03 Markov E=    -422.6096649     t=   833125.6
Qu     206433 E=     -417.8240262612 steps=  344 RMS= 0.75922E-03 Markov E=    -422.6096649     t=   833126.5
Qu     206434 E=     -413.4809814144 steps=  361 RMS= 0.96455E-03 Markov E=    -422.6096649     t=   833127.4
Qu     206435 E=     -384.8973681625 steps=  656 RMS= 0.98885E-03 Markov E=    -422.6096649     t=   833129.6
Qu     206436 E=     -419.5602169012 steps=  338 RMS= 0.81729E-03 Markov E=    -422.6096649     t=   833130.5
Qu     206437 E=     -404.9647865098 steps=  436 RMS= 0.96467E-03 Markov E=    -419.5602169     t=   833131.8
Qu     206438 E=     -402.6619076980 steps=  608 RMS= 0.96805E-03 Markov E=    -419.5602169     t=   833133.7
Qu     206439 E=     -412.4974956131 steps=  381 RMS= 0.94134E-03 Markov E=    -419.5602169     t=   833134.7
Qu     206440 E=     -414.9020558121 steps=  458 RMS= 0.94773E-03 Markov E=    -419.5602169     t=   833136.1
Qu     206441 E=     -419.5602134411 steps=  331 RMS= 0.90294E-03 Markov E=    -419.5602169     t=   833136.9
Qu     206442 E=     -389.8370206825 steps=  626 RMS= 0.95853E-03 Markov E=    -419.5602134     t=   833139.0
Qu     206443 E=     -422.6096582670 steps=  340 RMS= 0.92539E-03 Markov E=    -419.5602134     t=   833139.9
Qu     206444 E=     -419.5602166967 steps=  373 RMS= 0.88445E-03 Markov E=    -422.6096583     t=   833140.9
Qu     206445 E=     -419.5602083738 steps=  450 RMS= 0.92422E-03 Markov E=    -422.6096583     t=   833142.3
Qu     206446 E=     -419.5601952506 steps=  335 RMS= 0.99042E-03 Markov E=    -419.5602084     t=   833143.1
Qu     206447 E=     -419.5602196952 steps=  354 RMS= 0.88154E-03 Markov E=    -419.5601953     t=   833144.1
Qu     206448 E=     -401.0597650617 steps=  456 RMS= 0.85644E-03 Markov E=    -419.5602197     t=   833145.4
Qu     206449 E=     -413.2514062722 steps=  738 RMS= 0.86921E-03 Markov E=    -419.5602197     t=   833147.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206450  did not converge
Qu     206450 E=   403023.5297449757 steps= 4351 RMS= 0.19594E-02 Markov E=    -419.5602197     t=   833167.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     206451 E=     -418.1794952725 steps=  390 RMS= 0.87153E-03 Markov E=    -419.5602197     t=   833168.4
Qu     206452 E=     -419.7728930642 steps=  277 RMS= 0.80496E-03 Markov E=    -419.5602197     t=   833169.1
Qu     206453 E=     -424.4896372669 steps=  279 RMS= 0.95801E-03 Markov E=    -419.7728931     t=   833169.8
Qu     206454 E=     -419.5602263429 steps=  407 RMS= 0.98654E-03 Markov E=    -424.4896373     t=   833171.0
Qu     206455 E=     -424.4896521312 steps=  291 RMS= 0.88294E-03 Markov E=    -424.4896373     t=   833171.7
Qu     206456 E=     -419.9153538136 steps=  360 RMS= 0.78081E-03 Markov E=    -424.4896521     t=   833172.6
Qu     206457 E=     -405.8797454466 steps=  466 RMS= 0.89440E-03 Markov E=    -424.4896521     t=   833174.0
Qu     206458 E=     -407.9195262760 steps=  540 RMS= 0.92000E-03 Markov E=    -424.4896521     t=   833175.7
Qu     206459 E=     -412.6940059417 steps=  555 RMS= 0.76506E-03 Markov E=    -424.4896521     t=   833177.4
Qu     206460 E=     -419.5602159133 steps=  344 RMS= 0.98420E-03 Markov E=    -424.4896521     t=   833178.3
Qu     206461 E=     -424.4896350955 steps=  262 RMS= 0.91661E-03 Markov E=    -424.4896521     t=   833178.9
Qu     206462 E=     -416.0891649859 steps=  302 RMS= 0.72757E-03 Markov E=    -424.4896351     t=   833179.7
Qu     206463 E=     -414.9020428428 steps=  406 RMS= 0.96403E-03 Markov E=    -424.4896351     t=   833180.8
Qu     206464 E=     -418.5782666399 steps=  349 RMS= 0.91612E-03 Markov E=    -424.4896351     t=   833181.7
Qu     206465 E=     -404.6460718727 steps=  360 RMS= 0.99239E-03 Markov E=    -424.4896351     t=   833182.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206466  did not converge
Qu     206466 E=   418446.8525579852 steps= 5481 RMS= 0.66813E-02 Markov E=    -424.4896351     t=   833207.5
Qu     206467 E=     -419.5601962258 steps=  364 RMS= 0.87495E-03 Markov E=    -424.4896351     t=   833208.5
Qu     206468 E=     -424.4896559887 steps=  302 RMS= 0.87120E-03 Markov E=    -424.4896351     t=   833209.2
Qu     206469 E=     -417.5005935079 steps=  448 RMS= 0.98115E-03 Markov E=    -424.4896560     t=   833210.5
Qu     206470 E=     -418.5782617988 steps=  341 RMS= 0.91665E-03 Markov E=    -424.4896560     t=   833211.4
Qu     206471 E=     -424.4896267984 steps=  275 RMS= 0.88861E-03 Markov E=    -424.4896560     t=   833212.1
Qu     206472 E=     -418.3543612239 steps=  329 RMS= 0.68844E-03 Markov E=    -424.4896268     t=   833212.9
Qu     206473 E=     -424.4896508302 steps=  373 RMS= 0.88676E-03 Markov E=    -424.4896268     t=   833214.0
Qu     206474 E=     -424.4896534251 steps=  280 RMS= 0.76179E-03 Markov E=    -424.4896508     t=   833214.7
Qu     206475 E=     -372.4454311363 steps=  850 RMS= 0.99779E-03 Markov E=    -424.4896534     t=   833217.7
Qu     206476 E=     -417.2973894577 steps=  377 RMS= 0.95472E-03 Markov E=    -424.4896534     t=   833218.7
Qu     206477 E=     -419.5602028273 steps=  352 RMS= 0.89683E-03 Markov E=    -424.4896534     t=   833219.7
Qu     206478 E=     -407.2195196353 steps=  803 RMS= 0.57352E-03 Markov E=    -424.4896534     t=   833222.5
Qu     206479 E=     -401.0295008546 steps=  620 RMS= 0.94747E-03 Markov E=    -424.4896534     t=   833224.5
Qu     206480 E=     -417.7156384128 steps=  324 RMS= 0.94643E-03 Markov E=    -424.4896534     t=   833225.3
Qu     206481 E=     -424.4896542182 steps=  315 RMS= 0.83399E-03 Markov E=    -424.4896534     t=   833226.1
Qu     206482 E=     -415.4967099627 steps=  334 RMS= 0.85037E-03 Markov E=    -424.4896542     t=   833227.0
Qu     206483 E=     -417.9417903659 steps=  391 RMS= 0.76981E-03 Markov E=    -424.4896542     t=   833228.1
Qu     206484 E=     -413.0901810083 steps=  329 RMS= 0.96912E-03 Markov E=    -417.9417904     t=   833228.9
Qu     206485 E=     -419.5602087672 steps=  416 RMS= 0.97564E-03 Markov E=    -417.9417904     t=   833230.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206486  did not converge
Qu     206486 E=   403023.5798973441 steps= 4845 RMS= 0.14922E-01 Markov E=    -419.5602088     t=   833251.9
Qu     206487 E=     -419.5602094242 steps=  313 RMS= 0.83990E-03 Markov E=    -419.5602088     t=   833252.7
Qu     206488 E=     -419.5602279392 steps=  396 RMS= 0.64867E-03 Markov E=    -419.5602094     t=   833253.8
Qu     206489 E=     -417.8240087901 steps=  289 RMS= 0.80116E-03 Markov E=    -419.5602279     t=   833254.5
Qu     206490 E=     -419.5602152809 steps=  344 RMS= 0.92438E-03 Markov E=    -417.8240088     t=   833255.4
Qu     206491 E=     -407.2195128696 steps=  764 RMS= 0.85629E-03 Markov E=    -419.5602153     t=   833258.0
Qu     206492 E=     -416.0628956724 steps=  429 RMS= 0.81753E-03 Markov E=    -419.5602153     t=   833259.2
Qu     206493 E=     -411.9076854031 steps=  484 RMS= 0.94483E-03 Markov E=    -419.5602153     t=   833260.7
Qu     206494 E=     -403.7662184624 steps=  692 RMS= 0.97139E-03 Markov E=    -419.5602153     t=   833263.0
Qu     206495 E=     -419.5602253065 steps=  323 RMS= 0.72510E-03 Markov E=    -419.5602153     t=   833263.9
Qu     206496 E=     -414.9020460655 steps=  393 RMS= 0.89985E-03 Markov E=    -419.5602253     t=   833264.9
Qu     206497 E=     -419.7728828504 steps=  252 RMS= 0.88729E-03 Markov E=    -419.5602253     t=   833265.5
Qu     206498 E=     -389.6685291246 steps=  682 RMS= 0.84975E-03 Markov E=    -419.7728829     t=   833267.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206499  did not converge
Qu     206499 E=   555993.3937317670 steps=  229 RMS=  23.711     Markov E=    -419.7728829     t=   833268.8
TRP  11 in SEG  1 has failed the amide bond check with angle68.136 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     206500 E=     -419.5602204934 steps=  305 RMS= 0.90296E-03 Markov E=    -419.7728829     t=   833269.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     206501 E=     -388.8728974563 steps=  521 RMS= 0.97753E-03 Markov E=    -419.5602205     t=   833271.2
Qu     206502 E=     -417.8905337377 steps=  416 RMS= 0.89604E-03 Markov E=    -419.5602205     t=   833272.4
Qu     206503 E=     -419.5602010666 steps=  305 RMS= 0.89938E-03 Markov E=    -419.5602205     t=   833273.2
Qu     206504 E=     -414.8990234158 steps=  343 RMS= 0.82738E-03 Markov E=    -419.5602011     t=   833274.1
Qu     206505 E=     -419.7728876396 steps=  343 RMS= 0.91197E-03 Markov E=    -419.5602011     t=   833275.0
Qu     206506 E=     -414.9019962097 steps=  438 RMS= 0.87570E-03 Markov E=    -419.7728876     t=   833276.2
Qu     206507 E=     -424.4896437759 steps=  311 RMS= 0.99493E-03 Markov E=    -419.7728876     t=   833277.0
Qu     206508 E=     -402.1088358639 steps=  536 RMS= 0.81213E-03 Markov E=    -424.4896438     t=   833278.7
Qu     206509 E=     -405.1636982406 steps=  541 RMS= 0.97076E-03 Markov E=    -424.4896438     t=   833280.4
Qu     206510 E=     -416.4661122367 steps=  355 RMS= 0.77321E-03 Markov E=    -424.4896438     t=   833281.3
Qu     206511 E=     -424.4896386782 steps=  292 RMS= 0.90761E-03 Markov E=    -424.4896438     t=   833282.0
Qu     206512 E=     -418.0705798131 steps=  575 RMS= 0.98603E-03 Markov E=    -424.4896387     t=   833283.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206513  did not converge
Qu     206513 E=   413649.6658199531 steps= 5847 RMS= 0.15926E-02 Markov E=    -424.4896387     t=   833310.1
Qu     206514 E=     -424.4896446247 steps=  290 RMS= 0.96122E-03 Markov E=    -424.4896387     t=   833310.8
Qu     206515 E=     -415.0154641776 steps=  450 RMS= 0.99996E-03 Markov E=    -424.4896446     t=   833312.1
Qu     206516 E=     -422.6096583238 steps=  317 RMS= 0.93752E-03 Markov E=    -424.4896446     t=   833313.0
WARNING - Quench  206517  did not converge
Qu     206517 E=  1672523.0519865500 steps=10000 RMS=  12.160     Markov E=    -424.4896446     t=   833358.5
Qu     206518 E=     -424.4983332221 steps=  372 RMS= 0.98565E-03 Markov E=    -424.4896446     t=   833359.5
Qu     206519 E=     -422.6096423080 steps=  338 RMS= 0.94190E-03 Markov E=    -424.4983332     t=   833360.4
Qu     206520 E=     -402.0380796336 steps=  533 RMS= 0.95540E-03 Markov E=    -422.6096423     t=   833362.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206521  did not converge
Qu     206521 E=   555758.9331352442 steps= 4508 RMS= 0.10451E-01 Markov E=    -422.6096423     t=   833381.8
Qu     206522 E=     -422.6096614311 steps=  287 RMS= 0.83082E-03 Markov E=    -422.6096423     t=   833382.5
Qu     206523 E=     -407.7520340705 steps=  297 RMS= 0.98995E-03 Markov E=    -422.6096614     t=   833383.3
Qu     206524 E=     -422.6096511083 steps=  251 RMS= 0.95294E-03 Markov E=    -422.6096614     t=   833383.9
Qu     206525 E=     -405.5619449535 steps= 1015 RMS= 0.69442E-03 Markov E=    -422.6096511     t=   833387.6
Qu     206526 E=     -414.9020143419 steps=  330 RMS= 0.96094E-03 Markov E=    -422.6096511     t=   833388.5
Qu     206527 E=     -416.4661119405 steps=  384 RMS= 0.87515E-03 Markov E=    -422.6096511     t=   833389.5
Qu     206528 E=     -422.6096576440 steps=  276 RMS= 0.96070E-03 Markov E=    -422.6096511     t=   833390.2
Qu     206529 E=     -415.0154580911 steps=  311 RMS= 0.82760E-03 Markov E=    -422.6096576     t=   833391.0
Qu     206530 E=     -404.3864769378 steps=  758 RMS= 0.75860E-03 Markov E=    -422.6096576     t=   833393.6
Qu     206531 E=     -411.6414320546 steps=  409 RMS= 0.89132E-03 Markov E=    -422.6096576     t=   833394.7
Qu     206532 E=     -406.0405296457 steps=  778 RMS= 0.93588E-03 Markov E=    -422.6096576     t=   833397.4
Qu     206533 E=     -409.1850996760 steps=  440 RMS= 0.97203E-03 Markov E=    -422.6096576     t=   833398.7
Qu     206534 E=     -403.1363021401 steps=  618 RMS= 0.98002E-03 Markov E=    -422.6096576     t=   833400.7
Qu     206535 E=     -413.3238409010 steps=  402 RMS= 0.99730E-03 Markov E=    -422.6096576     t=   833401.8
Qu     206536 E=     -405.8144890731 steps=  327 RMS= 0.82472E-03 Markov E=    -422.6096576     t=   833402.6
Qu     206537 E=     -407.2195055773 steps=  727 RMS= 0.70033E-03 Markov E=    -422.6096576     t=   833405.0
Qu     206538 E=     -408.2002723057 steps=  641 RMS= 0.82201E-03 Markov E=    -422.6096576     t=   833407.2
Qu     206539 E=     -422.6096610962 steps=  301 RMS= 0.82281E-03 Markov E=    -422.6096576     t=   833407.9
Qu     206540 E=     -417.8905025344 steps=  336 RMS= 0.91919E-03 Markov E=    -422.6096611     t=   833408.8
Qu     206541 E=     -419.9153787620 steps=  303 RMS= 0.94007E-03 Markov E=    -422.6096611     t=   833409.6
Qu     206542 E=     -422.6096235129 steps=  357 RMS= 0.93723E-03 Markov E=    -422.6096611     t=   833410.5
Qu     206543 E=     -422.6096718065 steps=  307 RMS= 0.76179E-03 Markov E=    -422.6096235     t=   833411.3
Qu     206544 E=     -420.9271854826 steps=  287 RMS= 0.91414E-03 Markov E=    -422.6096718     t=   833412.0
Qu     206545 E=     -417.8905306983 steps=  382 RMS= 0.92915E-03 Markov E=    -420.9271855     t=   833413.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206546  did not converge
Qu     206546 E=   555753.9321025339 steps= 8174 RMS= 0.68168E-01 Markov E=    -420.9271855     t=   833449.4
Qu     206547 E=     -414.6543186740 steps=  348 RMS= 0.75919E-03 Markov E=    -420.9271855     t=   833450.4
Qu     206548 E=     -422.6096538327 steps=  289 RMS= 0.72219E-03 Markov E=    -420.9271855     t=   833451.1
Qu     206549 E=     -414.9020546025 steps=  513 RMS= 0.99273E-03 Markov E=    -422.6096538     t=   833452.6
Qu     206550 E=     -419.9153598472 steps=  381 RMS= 0.91685E-03 Markov E=    -422.6096538     t=   833453.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     206551 E=     -415.6332637372 steps=  475 RMS= 0.86336E-03 Markov E=    -422.6096538     t=   833455.1
Qu     206552 E=     -422.6096680579 steps=  307 RMS= 0.96865E-03 Markov E=    -422.6096538     t=   833455.8
Qu     206553 E=     -415.0071975574 steps=  337 RMS= 0.74761E-03 Markov E=    -422.6096681     t=   833456.7
Qu     206554 E=     -413.4809825894 steps=  350 RMS= 0.85588E-03 Markov E=    -422.6096681     t=   833457.6
Qu     206555 E=     -416.7372874934 steps=  322 RMS= 0.75331E-03 Markov E=    -422.6096681     t=   833458.5
Qu     206556 E=     -411.1559735249 steps=  450 RMS= 0.98847E-03 Markov E=    -422.6096681     t=   833459.8
Qu     206557 E=     -408.7610869800 steps=  463 RMS= 0.85748E-03 Markov E=    -422.6096681     t=   833461.1
Qu     206558 E=     -422.6096630535 steps=  299 RMS= 0.91350E-03 Markov E=    -422.6096681     t=   833461.9
Qu     206559 E=     -414.9019976902 steps=  344 RMS= 0.77172E-03 Markov E=    -422.6096631     t=   833462.8
Qu     206560 E=     -424.4983345903 steps=  324 RMS= 0.91734E-03 Markov E=    -422.6096631     t=   833463.6
Qu     206561 E=     -424.4983363297 steps=  273 RMS= 0.90392E-03 Markov E=    -424.4983346     t=   833464.3
Qu     206562 E=     -424.4983329029 steps=  352 RMS= 0.93996E-03 Markov E=    -424.4983363     t=   833465.2
Qu     206563 E=     -411.0991673040 steps=  980 RMS= 0.96831E-03 Markov E=    -424.4983329     t=   833468.8
Qu     206564 E=     -408.7452614608 steps=  688 RMS= 0.98172E-03 Markov E=    -424.4983329     t=   833471.1
Qu     206565 E=     -415.9231296901 steps=  687 RMS= 0.84729E-03 Markov E=    -424.4983329     t=   833473.5
Qu     206566 E=     -418.6021445061 steps=  363 RMS= 0.88852E-03 Markov E=    -424.4983329     t=   833474.4
Qu     206567 E=     -418.5569023453 steps=  336 RMS= 0.81296E-03 Markov E=    -424.4983329     t=   833475.3
Qu     206568 E=     -417.7724293871 steps=  357 RMS= 0.92242E-03 Markov E=    -424.4983329     t=   833476.2
Qu     206569 E=     -418.5569058343 steps=  329 RMS= 0.73646E-03 Markov E=    -424.4983329     t=   833477.1
Qu     206570 E=     -418.8108060434 steps=  325 RMS= 0.99563E-03 Markov E=    -424.4983329     t=   833477.9
Qu     206571 E=     -418.5568812114 steps=  317 RMS= 0.93793E-03 Markov E=    -424.4983329     t=   833478.7
Qu     206572 E=     -424.4983399402 steps=  262 RMS= 0.91994E-03 Markov E=    -424.4983329     t=   833479.4
Qu     206573 E=     -418.6021601363 steps=  347 RMS= 0.84073E-03 Markov E=    -424.4983399     t=   833480.3
Qu     206574 E=     -415.6860598385 steps=  379 RMS= 0.79957E-03 Markov E=    -424.4983399     t=   833481.3
Qu     206575 E=     -398.5277598190 steps=  582 RMS= 0.92878E-03 Markov E=    -424.4983399     t=   833483.2
Qu     206576 E=     -411.2511746788 steps=  464 RMS= 0.94319E-03 Markov E=    -424.4983399     t=   833484.5
Qu     206577 E=     -424.4983316189 steps=  275 RMS= 0.98065E-03 Markov E=    -424.4983399     t=   833485.2
Qu     206578 E=     -418.6021656908 steps=  498 RMS= 0.88795E-03 Markov E=    -424.4983316     t=   833486.7
Qu     206579 E=     -422.7897071537 steps=  298 RMS= 0.80085E-03 Markov E=    -424.4983316     t=   833487.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206580  did not converge
Qu     206580 E=  1027406.2590999560 steps= 8536 RMS= 0.54917E-01 Markov E=    -424.4983316     t=   833526.1
Qu     206581 E=     -416.9809347583 steps=  324 RMS= 0.92456E-03 Markov E=    -424.4983316     t=   833526.9
Qu     206582 E=     -422.6096715382 steps=  331 RMS= 0.65589E-03 Markov E=    -424.4983316     t=   833527.7
Qu     206583 E=     -422.6096498116 steps=  305 RMS= 0.94597E-03 Markov E=    -422.6096715     t=   833528.5
Qu     206584 E=     -417.8240171251 steps=  352 RMS= 0.98032E-03 Markov E=    -422.6096498     t=   833529.4
Qu     206585 E=     -392.2325157191 steps=  699 RMS= 0.87498E-03 Markov E=    -422.6096498     t=   833531.8
Qu     206586 E=     -422.6096681530 steps=  325 RMS= 0.82534E-03 Markov E=    -422.6096498     t=   833532.6
Qu     206587 E=     -417.5005588712 steps=  320 RMS= 0.92800E-03 Markov E=    -422.6096682     t=   833533.4
Qu     206588 E=     -422.6096638474 steps=  371 RMS= 0.93405E-03 Markov E=    -422.6096682     t=   833534.4
Qu     206589 E=     -419.5601980228 steps=  360 RMS= 0.89204E-03 Markov E=    -422.6096638     t=   833535.4
Qu     206590 E=     -416.0794955260 steps=  391 RMS= 0.84498E-03 Markov E=    -422.6096638     t=   833536.5
Qu     206591 E=     -419.5602218771 steps=  363 RMS= 0.89572E-03 Markov E=    -422.6096638     t=   833537.4
Qu     206592 E=     -417.8905288911 steps=  342 RMS= 0.97060E-03 Markov E=    -422.6096638     t=   833538.3
Qu     206593 E=     -406.1239052068 steps=  341 RMS= 0.93565E-03 Markov E=    -422.6096638     t=   833539.2
Qu     206594 E=     -422.6096400010 steps=  339 RMS= 0.92180E-03 Markov E=    -422.6096638     t=   833540.1
Qu     206595 E=     -419.9153795282 steps=  378 RMS= 0.99061E-03 Markov E=    -422.6096400     t=   833541.1
Qu     206596 E=     -418.8931277725 steps=  392 RMS= 0.95755E-03 Markov E=    -422.6096400     t=   833542.2
Qu     206597 E=     -407.2195195097 steps=  735 RMS= 0.61667E-03 Markov E=    -422.6096400     t=   833544.7
Qu     206598 E=     -422.6096433063 steps=  299 RMS= 0.98465E-03 Markov E=    -422.6096400     t=   833545.5
Qu     206599 E=     -419.5602119404 steps=  340 RMS= 0.95973E-03 Markov E=    -422.6096433     t=   833546.3
Qu     206600 E=     -414.6907619698 steps=  288 RMS= 0.91881E-03 Markov E=    -422.6096433     t=   833547.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     206601 E=     -415.0154690277 steps=  306 RMS= 0.74788E-03 Markov E=    -422.6096433     t=   833547.9
Qu     206602 E=     -414.6980641799 steps=  700 RMS= 0.95168E-03 Markov E=    -422.6096433     t=   833550.3
Qu     206603 E=     -406.0409809752 steps=  767 RMS= 0.87970E-03 Markov E=    -422.6096433     t=   833553.0
Qu     206604 E=     -422.6096603694 steps=  306 RMS= 0.88294E-03 Markov E=    -422.6096433     t=   833553.7
Qu     206605 E=     -406.8239926078 steps=  358 RMS= 0.89847E-03 Markov E=    -422.6096604     t=   833554.7
Qu     206606 E=     -417.8905242726 steps=  350 RMS= 0.99415E-03 Markov E=    -422.6096604     t=   833555.6
Qu     206607 E=     -417.8905366356 steps=  349 RMS= 0.87179E-03 Markov E=    -422.6096604     t=   833556.5
Qu     206608 E=     -419.7728925522 steps=  309 RMS= 0.96066E-03 Markov E=    -422.6096604     t=   833557.3
Qu     206609 E=     -414.9020574880 steps=  364 RMS= 0.87068E-03 Markov E=    -419.7728926     t=   833558.3
Qu     206610 E=     -416.2082350521 steps=  356 RMS= 0.86581E-03 Markov E=    -419.7728926     t=   833559.2
Qu     206611 E=     -417.5005972218 steps=  448 RMS= 0.87076E-03 Markov E=    -419.7728926     t=   833560.5
Qu     206612 E=     -408.5771408052 steps=  381 RMS= 0.93243E-03 Markov E=    -419.7728926     t=   833561.5
Qu     206613 E=     -412.7155220068 steps=  463 RMS= 0.79779E-03 Markov E=    -419.7728926     t=   833562.9
Qu     206614 E=     -419.5602269775 steps=  340 RMS= 0.85450E-03 Markov E=    -419.7728926     t=   833563.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206615  did not converge
Qu     206615 E=  1808435.5427297390 steps= 7262 RMS= 0.29024E-01 Markov E=    -419.5602270     t=   833597.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206616  did not converge
Qu     206616 E=   418295.0634482669 steps= 4333 RMS= 0.75852E-02 Markov E=    -419.5602270     t=   833616.4
Qu     206617 E=     -414.8990161597 steps=  325 RMS= 0.95542E-03 Markov E=    -419.5602270     t=   833617.3
Qu     206618 E=     -419.5602148028 steps=  330 RMS= 0.73764E-03 Markov E=    -419.5602270     t=   833618.1
Qu     206619 E=     -419.5602004817 steps=  307 RMS= 0.96152E-03 Markov E=    -419.5602148     t=   833618.9
Qu     206620 E=     -419.5602215735 steps=  377 RMS= 0.96661E-03 Markov E=    -419.5602005     t=   833619.9
Qu     206621 E=     -419.5602220800 steps=  326 RMS= 0.93576E-03 Markov E=    -419.5602216     t=   833620.8
Qu     206622 E=     -419.5602149564 steps=  306 RMS= 0.92787E-03 Markov E=    -419.5602221     t=   833621.5
Qu     206623 E=     -419.5602250920 steps=  385 RMS= 0.95035E-03 Markov E=    -419.5602150     t=   833622.6
Qu     206624 E=     -419.5602217325 steps=  321 RMS= 0.91346E-03 Markov E=    -419.5602251     t=   833623.4
Qu     206625 E=     -424.4983310424 steps=  358 RMS= 0.96276E-03 Markov E=    -419.5602217     t=   833624.4
Qu     206626 E=     -424.4983011748 steps=  268 RMS= 0.91348E-03 Markov E=    -424.4983310     t=   833625.0
Qu     206627 E=     -418.6021610538 steps=  417 RMS= 0.97485E-03 Markov E=    -424.4983012     t=   833626.2
Qu     206628 E=     -406.8060246604 steps=  426 RMS= 0.78030E-03 Markov E=    -424.4983012     t=   833627.3
Qu     206629 E=     -410.2873207089 steps=  386 RMS= 0.94120E-03 Markov E=    -424.4983012     t=   833628.4
Qu     206630 E=     -424.4983282873 steps=  317 RMS= 0.98539E-03 Markov E=    -424.4983012     t=   833629.2
Qu     206631 E=     -424.4983317809 steps=  276 RMS= 0.96019E-03 Markov E=    -424.4983283     t=   833629.9
Qu     206632 E=     -422.6096515866 steps=  313 RMS= 0.97075E-03 Markov E=    -424.4983318     t=   833630.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206633  did not converge
Qu     206633 E=   555752.9678501760 steps= 6679 RMS= 0.68658E-02 Markov E=    -424.4983318     t=   833659.9
Qu     206634 E=     -424.4983375832 steps=  310 RMS= 0.91252E-03 Markov E=    -424.4983318     t=   833660.7
Qu     206635 E=     -424.4983257156 steps=  292 RMS= 0.77282E-03 Markov E=    -424.4983376     t=   833661.4
Qu     206636 E=     -418.6021329794 steps=  401 RMS= 0.97231E-03 Markov E=    -424.4983257     t=   833662.6
Qu     206637 E=     -407.9948243233 steps=  642 RMS= 0.98665E-03 Markov E=    -424.4983257     t=   833664.7
Qu     206638 E=     -412.0643511934 steps=  428 RMS= 0.78478E-03 Markov E=    -424.4983257     t=   833665.9
Qu     206639 E=     -417.8905280265 steps=  406 RMS= 0.90799E-03 Markov E=    -424.4983257     t=   833667.0
Qu     206640 E=     -419.5602198609 steps=  474 RMS= 0.99875E-03 Markov E=    -424.4983257     t=   833668.4
Qu     206641 E=     -417.7724239234 steps=  337 RMS= 0.98691E-03 Markov E=    -424.4983257     t=   833669.3
Qu     206642 E=     -413.8542039228 steps=  317 RMS= 0.89739E-03 Markov E=    -424.4983257     t=   833670.1
Qu     206643 E=     -416.9809366169 steps=  419 RMS= 0.97975E-03 Markov E=    -424.4983257     t=   833671.3
Qu     206644 E=     -415.1367471033 steps=  306 RMS= 0.80596E-03 Markov E=    -424.4983257     t=   833672.0
Qu     206645 E=     -417.7724363501 steps=  361 RMS= 0.75367E-03 Markov E=    -424.4983257     t=   833673.0
Qu     206646 E=     -424.4983175287 steps=  278 RMS= 0.87617E-03 Markov E=    -424.4983257     t=   833673.7
Qu     206647 E=     -418.6021639047 steps=  416 RMS= 0.86022E-03 Markov E=    -424.4983175     t=   833674.9
Qu     206648 E=     -406.9296563091 steps=  360 RMS= 0.97442E-03 Markov E=    -424.4983175     t=   833675.8
Qu     206649 E=     -415.6341953423 steps=  623 RMS= 0.95952E-03 Markov E=    -424.4983175     t=   833677.9
Qu     206650 E=     -424.4983282347 steps=  311 RMS= 0.98319E-03 Markov E=    -424.4983175     t=   833678.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     206651 E=     -411.1469758947 steps=  339 RMS= 0.93336E-03 Markov E=    -424.4983282     t=   833679.5
Qu     206652 E=     -422.6096706562 steps=  333 RMS= 0.65964E-03 Markov E=    -424.4983282     t=   833680.4
Qu     206653 E=     -424.4983031885 steps=  282 RMS= 0.96250E-03 Markov E=    -424.4983282     t=   833681.1
Qu     206654 E=     -417.7724228579 steps=  303 RMS= 0.98518E-03 Markov E=    -424.4983032     t=   833681.9
Qu     206655 E=     -405.7845281003 steps=  788 RMS= 0.90979E-03 Markov E=    -424.4983032     t=   833684.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206656  did not converge
Qu     206656 E=  1066044.9438143950 steps= 4959 RMS= 0.13332E-01 Markov E=    -424.4983032     t=   833707.0
Qu     206657 E=     -411.2804910622 steps=  404 RMS= 0.92267E-03 Markov E=    -424.4983032     t=   833708.2
Qu     206658 E=     -424.4983359010 steps=  303 RMS= 0.89852E-03 Markov E=    -424.4983032     t=   833708.9
Qu     206659 E=     -415.7097511059 steps=  312 RMS= 0.83422E-03 Markov E=    -424.4983359     t=   833709.7
Qu     206660 E=     -424.4983385315 steps=  279 RMS= 0.86975E-03 Markov E=    -424.4983359     t=   833710.4
Qu     206661 E=     -401.8370302868 steps=  532 RMS= 0.84075E-03 Markov E=    -424.4983385     t=   833712.1
Qu     206662 E=     -417.7724246801 steps=  348 RMS= 0.99626E-03 Markov E=    -424.4983385     t=   833713.0
Qu     206663 E=     -417.7724261468 steps=  328 RMS= 0.93402E-03 Markov E=    -424.4983385     t=   833713.8
Qu     206664 E=     -407.9998986777 steps=  412 RMS= 0.79070E-03 Markov E=    -424.4983385     t=   833715.0
Qu     206665 E=     -424.4983235946 steps=  299 RMS= 0.96163E-03 Markov E=    -424.4983385     t=   833715.7
Qu     206666 E=     -415.5057263873 steps=  545 RMS= 0.99895E-03 Markov E=    -424.4983236     t=   833717.4
Qu     206667 E=     -424.4983300702 steps=  294 RMS= 0.91607E-03 Markov E=    -424.4983236     t=   833718.1
Qu     206668 E=     -420.1001879086 steps=  293 RMS= 0.85829E-03 Markov E=    -424.4983301     t=   833718.9
Qu     206669 E=     -424.4983465562 steps=  317 RMS= 0.94670E-03 Markov E=    -424.4983301     t=   833719.7
Qu     206670 E=     -418.5569108946 steps=  345 RMS= 0.73527E-03 Markov E=    -424.4983466     t=   833720.6
Qu     206671 E=     -424.4983359553 steps=  301 RMS= 0.90398E-03 Markov E=    -424.4983466     t=   833721.3
Qu     206672 E=     -410.8097801996 steps=  858 RMS= 0.84881E-03 Markov E=    -424.4983360     t=   833724.4
Qu     206673 E=     -424.4983298676 steps=  323 RMS= 0.99159E-03 Markov E=    -424.4983360     t=   833725.3
Qu     206674 E=     -424.4982993095 steps=  322 RMS= 0.97370E-03 Markov E=    -424.4983299     t=   833726.1
Qu     206675 E=     -417.7724394769 steps=  338 RMS= 0.98846E-03 Markov E=    -424.4982993     t=   833727.0
Qu     206676 E=     -419.0466634670 steps=  388 RMS= 0.80147E-03 Markov E=    -424.4982993     t=   833728.0
Qu     206677 E=     -405.9824409051 steps=  387 RMS= 0.91922E-03 Markov E=    -424.4982993     t=   833729.1
Qu     206678 E=     -418.6021618082 steps=  369 RMS= 0.84215E-03 Markov E=    -424.4982993     t=   833730.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206679  did not converge
Qu     206679 E=  1808437.6315477430 steps= 6192 RMS= 0.72733E-01 Markov E=    -424.4982993     t=   833758.2
Qu     206680 E=     -424.4983454820 steps=  304 RMS= 0.92425E-03 Markov E=    -424.4982993     t=   833759.0
Qu     206681 E=     -408.0218976337 steps=  367 RMS= 0.94723E-03 Markov E=    -424.4983455     t=   833760.0
Qu     206682 E=     -411.3188656352 steps=  775 RMS= 0.88890E-03 Markov E=    -424.4983455     t=   833762.7
Qu     206683 E=     -417.7724335989 steps=  353 RMS= 0.95519E-03 Markov E=    -424.4983455     t=   833763.6
Qu     206684 E=     -424.4983428707 steps=  312 RMS= 0.96730E-03 Markov E=    -424.4983455     t=   833764.4
Qu     206685 E=     -414.0057905260 steps=  486 RMS= 0.96323E-03 Markov E=    -424.4983429     t=   833765.8
Qu     206686 E=     -417.7231828199 steps=  411 RMS= 0.96017E-03 Markov E=    -424.4983429     t=   833767.0
Qu     206687 E=     -424.4983406731 steps=  319 RMS= 0.87083E-03 Markov E=    -424.4983429     t=   833767.8
Qu     206688 E=     -424.4983354879 steps=  286 RMS= 0.90010E-03 Markov E=    -424.4983407     t=   833768.5
Qu     206689 E=     -410.8097753950 steps=  760 RMS= 0.99964E-03 Markov E=    -424.4983355     t=   833771.2
Qu     206690 E=     -415.9511441374 steps=  463 RMS= 0.75971E-03 Markov E=    -424.4983355     t=   833772.5
Qu     206691 E=     -422.7896966577 steps=  306 RMS= 0.95599E-03 Markov E=    -424.4983355     t=   833773.3
Qu     206692 E=     -417.7724136399 steps=  331 RMS= 0.92138E-03 Markov E=    -424.4983355     t=   833774.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206693  did not converge
Qu     206693 E=   403024.8454665682 steps= 8457 RMS= 0.96304E-02 Markov E=    -424.4983355     t=   833812.7
Qu     206694 E=     -415.7113207168 steps=  374 RMS= 0.99952E-03 Markov E=    -424.4983355     t=   833813.7
Qu     206695 E=     -405.3140020391 steps=  474 RMS= 0.97523E-03 Markov E=    -424.4983355     t=   833815.1
Qu     206696 E=     -415.8055926793 steps=  314 RMS= 0.94621E-03 Markov E=    -424.4983355     t=   833815.9
Qu     206697 E=     -415.5959026661 steps=  361 RMS= 0.97208E-03 Markov E=    -424.4983355     t=   833816.9
Qu     206698 E=     -418.6021390194 steps=  408 RMS= 0.90906E-03 Markov E=    -424.4983355     t=   833818.0
Qu     206699 E=     -424.4983392331 steps=  360 RMS= 0.96076E-03 Markov E=    -424.4983355     t=   833819.0
Qu     206700 E=     -403.6682403059 steps=  686 RMS= 0.99692E-03 Markov E=    -424.4983392     t=   833821.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     206701 E=     -424.4983267097 steps=  290 RMS= 0.92515E-03 Markov E=    -424.4983392     t=   833822.1
Qu     206702 E=     -424.4983298997 steps=  338 RMS= 0.98588E-03 Markov E=    -424.4983267     t=   833823.0
Qu     206703 E=     -411.9053241107 steps=  340 RMS= 0.93713E-03 Markov E=    -424.4983299     t=   833823.8
Qu     206704 E=     -424.4983246515 steps=  275 RMS= 0.64588E-03 Markov E=    -424.4983299     t=   833824.5
Qu     206705 E=     -415.7113127873 steps=  347 RMS= 0.96488E-03 Markov E=    -424.4983247     t=   833825.4
Qu     206706 E=     -418.5569153259 steps=  504 RMS= 0.97025E-03 Markov E=    -424.4983247     t=   833827.0
Qu     206707 E=     -396.8485515760 steps=  662 RMS= 0.86285E-03 Markov E=    -424.4983247     t=   833829.2
Qu     206708 E=     -395.4319821004 steps=  643 RMS= 0.89203E-03 Markov E=    -424.4983247     t=   833831.2
Qu     206709 E=     -400.6871790330 steps=  645 RMS= 0.97277E-03 Markov E=    -424.4983247     t=   833833.3
Qu     206710 E=     -417.7724255999 steps=  349 RMS= 0.95607E-03 Markov E=    -424.4983247     t=   833834.2
Qu     206711 E=     -407.5907283167 steps=  469 RMS= 0.98072E-03 Markov E=    -424.4983247     t=   833835.6
Qu     206712 E=     -424.4983391995 steps=  272 RMS= 0.86595E-03 Markov E=    -424.4983247     t=   833836.3
Qu     206713 E=     -424.4983308104 steps=  328 RMS= 0.98114E-03 Markov E=    -424.4983392     t=   833837.1
Qu     206714 E=     -415.7097710508 steps=  376 RMS= 0.93530E-03 Markov E=    -424.4983308     t=   833838.1
Qu     206715 E=     -424.4983382532 steps=  279 RMS= 0.96129E-03 Markov E=    -424.4983308     t=   833838.8
Qu     206716 E=     -424.4983380620 steps=  306 RMS= 0.83877E-03 Markov E=    -424.4983383     t=   833839.6
Qu     206717 E=     -417.7724265833 steps=  357 RMS= 0.98321E-03 Markov E=    -424.4983381     t=   833840.5
Qu     206718 E=     -418.5569093428 steps=  289 RMS= 0.93037E-03 Markov E=    -424.4983381     t=   833841.2
Qu     206719 E=     -416.1494989175 steps=  344 RMS= 0.81981E-03 Markov E=    -424.4983381     t=   833842.1
Qu     206720 E=     -424.4983433273 steps=  303 RMS= 0.78124E-03 Markov E=    -424.4983381     t=   833842.9
Qu     206721 E=     -417.7328893628 steps=  311 RMS= 0.85714E-03 Markov E=    -424.4983433     t=   833843.7
Qu     206722 E=     -413.9331767608 steps=  729 RMS= 0.89327E-03 Markov E=    -424.4983433     t=   833846.2
Qu     206723 E=     -424.4983362070 steps=  287 RMS= 0.92890E-03 Markov E=    -424.4983433     t=   833846.9
Qu     206724 E=     -411.2315694360 steps=  893 RMS= 0.94728E-03 Markov E=    -424.4983362     t=   833850.0
Qu     206725 E=     -418.5569030749 steps=  336 RMS= 0.99627E-03 Markov E=    -424.4983362     t=   833850.8
Qu     206726 E=     -399.8817133571 steps=  677 RMS= 0.84250E-03 Markov E=    -424.4983362     t=   833853.1
Qu     206727 E=     -417.1867300208 steps=  371 RMS= 0.98227E-03 Markov E=    -424.4983362     t=   833854.1
Qu     206728 E=     -418.6021402702 steps=  341 RMS= 0.93296E-03 Markov E=    -424.4983362     t=   833855.0
Qu     206729 E=     -424.4983479834 steps=  572 RMS= 0.90886E-03 Markov E=    -424.4983362     t=   833856.8
Qu     206730 E=     -406.5648716048 steps=  755 RMS= 0.91766E-03 Markov E=    -424.4983480     t=   833859.5
Qu     206731 E=     -418.6021605282 steps=  421 RMS= 0.92136E-03 Markov E=    -424.4983480     t=   833860.7
Qu     206732 E=     -424.4983329732 steps=  255 RMS= 0.90174E-03 Markov E=    -424.4983480     t=   833861.3
Qu     206733 E=     -424.4983417165 steps=  291 RMS= 0.78696E-03 Markov E=    -424.4983330     t=   833862.0
Qu     206734 E=     -409.6748072608 steps=  970 RMS= 0.99169E-03 Markov E=    -424.4983417     t=   833865.5
Qu     206735 E=     -418.5569081020 steps=  350 RMS= 0.95159E-03 Markov E=    -424.4983417     t=   833866.5
Qu     206736 E=     -405.7503822750 steps=  346 RMS= 0.94613E-03 Markov E=    -424.4983417     t=   833867.4
Qu     206737 E=     -418.6021300048 steps=  398 RMS= 0.86797E-03 Markov E=    -424.4983417     t=   833868.5
Qu     206738 E=     -424.4983297948 steps=  326 RMS= 0.95693E-03 Markov E=    -424.4983417     t=   833869.3
Qu     206739 E=     -418.8555140810 steps=  388 RMS= 0.81873E-03 Markov E=    -424.4983298     t=   833870.4
Qu     206740 E=     -410.1815921873 steps=  322 RMS= 0.89348E-03 Markov E=    -424.4983298     t=   833871.2
Qu     206741 E=     -408.6326989497 steps=  449 RMS= 0.87348E-03 Markov E=    -424.4983298     t=   833872.5
Qu     206742 E=     -424.4983326616 steps=  328 RMS= 0.96221E-03 Markov E=    -424.4983298     t=   833873.3
Qu     206743 E=     -424.4983408032 steps=  441 RMS= 0.92739E-03 Markov E=    -424.4983327     t=   833874.6
Qu     206744 E=     -417.3838374916 steps=  311 RMS= 0.65594E-03 Markov E=    -424.4983408     t=   833875.4
Qu     206745 E=     -417.7724231554 steps=  353 RMS= 0.98190E-03 Markov E=    -424.4983408     t=   833876.3
Qu     206746 E=     -415.1367695340 steps=  292 RMS= 0.81050E-03 Markov E=    -424.4983408     t=   833877.1
Qu     206747 E=     -396.5409565495 steps=  613 RMS= 0.84931E-03 Markov E=    -424.4983408     t=   833879.1
Qu     206748 E=     -414.9392042845 steps=  375 RMS= 0.86852E-03 Markov E=    -424.4983408     t=   833880.1
Qu     206749 E=     -424.4983193848 steps=  255 RMS= 0.88409E-03 Markov E=    -424.4983408     t=   833880.7
Qu     206750 E=     -415.7113035326 steps=  409 RMS= 0.96093E-03 Markov E=    -424.4983194     t=   833881.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     206751 E=     -405.0900482560 steps=  506 RMS= 0.72138E-03 Markov E=    -424.4983194     t=   833883.4
Qu     206752 E=     -422.6096561422 steps=  312 RMS= 0.92915E-03 Markov E=    -424.4983194     t=   833884.2
Qu     206753 E=     -417.5005853909 steps=  445 RMS= 0.86842E-03 Markov E=    -422.6096561     t=   833885.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206754  did not converge
Qu     206754 E=   413649.6657739597 steps= 4043 RMS= 0.20541E-01 Markov E=    -422.6096561     t=   833903.7
Qu     206755 E=     -422.6096664770 steps=  295 RMS= 0.82585E-03 Markov E=    -422.6096561     t=   833904.4
Qu     206756 E=     -422.6096563467 steps=  275 RMS= 0.91449E-03 Markov E=    -422.6096665     t=   833905.1
Qu     206757 E=     -393.7077202221 steps=  535 RMS= 0.93131E-03 Markov E=    -422.6096563     t=   833906.7
Qu     206758 E=     -422.6096539822 steps=  312 RMS= 0.95214E-03 Markov E=    -422.6096563     t=   833907.5
Qu     206759 E=     -422.6096444718 steps=  323 RMS= 0.90910E-03 Markov E=    -422.6096540     t=   833908.3
Qu     206760 E=     -417.8905400647 steps=  376 RMS= 0.83845E-03 Markov E=    -422.6096445     t=   833909.3
Qu     206761 E=     -419.9153311412 steps=  311 RMS= 0.83079E-03 Markov E=    -417.8905401     t=   833910.1
Qu     206762 E=     -419.9153843969 steps=  430 RMS= 0.89822E-03 Markov E=    -419.9153311     t=   833911.3
Qu     206763 E=     -418.2375534554 steps=  509 RMS= 0.97993E-03 Markov E=    -419.9153844     t=   833912.9
Qu     206764 E=     -419.9153826653 steps=  414 RMS= 0.92144E-03 Markov E=    -419.9153844     t=   833914.0
Qu     206765 E=     -417.8905385674 steps=  470 RMS= 0.77952E-03 Markov E=    -419.9153827     t=   833915.4
Qu     206766 E=     -417.8905309276 steps=  428 RMS= 0.99075E-03 Markov E=    -417.8905386     t=   833916.6
Qu     206767 E=     -416.7512671223 steps=  375 RMS= 0.78748E-03 Markov E=    -417.8905309     t=   833917.6
Qu     206768 E=     -417.8905368234 steps=  401 RMS= 0.94730E-03 Markov E=    -417.8905309     t=   833918.7
Qu     206769 E=     -388.8413867476 steps=  537 RMS= 0.85581E-03 Markov E=    -417.8905368     t=   833920.4
Qu     206770 E=     -415.2464020143 steps=  668 RMS= 0.99788E-03 Markov E=    -417.8905368     t=   833922.7
Qu     206771 E=     -415.2463966085 steps=  447 RMS= 0.96575E-03 Markov E=    -415.2464020     t=   833924.0
Qu     206772 E=     -415.2464047306 steps=  365 RMS= 0.67668E-03 Markov E=    -415.2463966     t=   833925.0
Qu     206773 E=     -409.9272416978 steps=  538 RMS= 0.66337E-03 Markov E=    -415.2464047     t=   833926.6
Qu     206774 E=     -408.8494085059 steps=  681 RMS= 0.98514E-03 Markov E=    -415.2464047     t=   833928.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206775  did not converge
Qu     206775 E=   431494.9167702769 steps= 5534 RMS= 0.52687E-01 Markov E=    -415.2464047     t=   833953.8
Qu     206776 E=     -415.2463989987 steps=  514 RMS= 0.98076E-03 Markov E=    -415.2464047     t=   833955.4
Qu     206777 E=     -414.5213616676 steps=  758 RMS= 0.97599E-03 Markov E=    -415.2463990     t=   833958.1
Qu     206778 E=     -414.5213457548 steps=  462 RMS= 0.95419E-03 Markov E=    -414.5213617     t=   833959.4
Qu     206779 E=     -414.5213473774 steps=  350 RMS= 0.98438E-03 Markov E=    -414.5213458     t=   833960.3
Qu     206780 E=     -399.9365225709 steps=  501 RMS= 0.98318E-03 Markov E=    -414.5213474     t=   833961.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206781  did not converge
Qu     206781 E=   431488.5912274435 steps= 5342 RMS= 0.94929E-02 Markov E=    -414.5213474     t=   833985.8
Qu     206782 E=     -414.5213645417 steps=  394 RMS= 0.73779E-03 Markov E=    -414.5213474     t=   833986.9
Qu     206783 E=     -405.2373653048 steps=  399 RMS= 0.80386E-03 Markov E=    -414.5213645     t=   833988.0
Qu     206784 E=     -415.2464058259 steps=  490 RMS= 0.87663E-03 Markov E=    -414.5213645     t=   833989.5
Qu     206785 E=     -406.8252025066 steps=  507 RMS= 0.99824E-03 Markov E=    -415.2464058     t=   833991.0
Qu     206786 E=     -415.2463937209 steps=  435 RMS= 0.87487E-03 Markov E=    -415.2464058     t=   833992.2
Qu     206787 E=     -409.9272419432 steps=  685 RMS= 0.81746E-03 Markov E=    -415.2463937     t=   833994.5
Qu     206788 E=     -415.2463898975 steps=  404 RMS= 0.82103E-03 Markov E=    -415.2463937     t=   833995.6
Qu     206789 E=     -409.4712447037 steps=  517 RMS= 0.96040E-03 Markov E=    -415.2463899     t=   833997.2
Qu     206790 E=     -415.2464040061 steps=  458 RMS= 0.81954E-03 Markov E=    -415.2463899     t=   833998.6
Qu     206791 E=     -420.5541144608 steps=  468 RMS= 0.85724E-03 Markov E=    -415.2464040     t=   833999.9
Qu     206792 E=     -404.2727873086 steps=  748 RMS= 0.87042E-03 Markov E=    -420.5541145     t=   834002.5
Qu     206793 E=     -387.6282810845 steps=  616 RMS= 0.77388E-03 Markov E=    -420.5541145     t=   834004.5
Qu     206794 E=     -420.5541129688 steps=  391 RMS= 0.89648E-03 Markov E=    -420.5541145     t=   834005.5
Qu     206795 E=     -420.5541198185 steps=  490 RMS= 0.89082E-03 Markov E=    -420.5541130     t=   834007.0
Qu     206796 E=     -420.5541142991 steps=  267 RMS= 0.87312E-03 Markov E=    -420.5541198     t=   834007.7
Qu     206797 E=     -420.5541069041 steps=  392 RMS= 0.91777E-03 Markov E=    -420.5541143     t=   834008.7
Qu     206798 E=     -417.1935748971 steps=  350 RMS= 0.92287E-03 Markov E=    -420.5541069     t=   834009.7
Qu     206799 E=     -422.1730210814 steps=  286 RMS= 0.97629E-03 Markov E=    -420.5541069     t=   834010.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206800  did not converge
Qu     206800 E=   807791.6805003142 steps= 9534 RMS= 0.11178E-01 Markov E=    -422.1730211     t=   834052.8
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     206801 E=     -416.3658550110 steps=  350 RMS= 0.85860E-03 Markov E=    -422.1730211     t=   834053.8
WARNING - Quench  206802  did not converge
Qu     206802 E=   413667.2173186700 steps=10000 RMS=  1.9506     Markov E=    -422.1730211     t=   834098.2
Qu     206803 E=     -419.3274333122 steps=  318 RMS= 0.94504E-03 Markov E=    -422.1730211     t=   834099.0
Qu     206804 E=     -422.1730370320 steps=  299 RMS= 0.67314E-03 Markov E=    -422.1730211     t=   834099.8
Qu     206805 E=     -415.2190096956 steps=  536 RMS= 0.93916E-03 Markov E=    -422.1730370     t=   834101.5
Qu     206806 E=     -422.1730149775 steps=  254 RMS= 0.86918E-03 Markov E=    -422.1730370     t=   834102.1
Qu     206807 E=     -419.3274284904 steps=  383 RMS= 0.96060E-03 Markov E=    -422.1730150     t=   834103.1
Qu     206808 E=     -392.7631799311 steps=  708 RMS= 0.87890E-03 Markov E=    -422.1730150     t=   834105.5
Qu     206809 E=     -405.5019138420 steps=  357 RMS= 0.98652E-03 Markov E=    -422.1730150     t=   834106.5
Qu     206810 E=     -417.2988336007 steps=  324 RMS= 0.96950E-03 Markov E=    -422.1730150     t=   834107.3
Qu     206811 E=     -415.2190160470 steps=  526 RMS= 0.90213E-03 Markov E=    -422.1730150     t=   834108.9
Qu     206812 E=     -420.5541206296 steps=  293 RMS= 0.61493E-03 Markov E=    -422.1730150     t=   834109.7
Qu     206813 E=     -420.5541207250 steps=  304 RMS= 0.92285E-03 Markov E=    -420.5541206     t=   834110.4
Qu     206814 E=     -400.3692390798 steps=  418 RMS= 0.73557E-03 Markov E=    -420.5541207     t=   834111.6
Qu     206815 E=     -420.5541015620 steps=  296 RMS= 0.98645E-03 Markov E=    -420.5541207     t=   834112.3
Qu     206816 E=     -420.5540656723 steps=  273 RMS= 0.96076E-03 Markov E=    -420.5541016     t=   834113.0
Qu     206817 E=     -409.9586501251 steps=  369 RMS= 0.98307E-03 Markov E=    -420.5540657     t=   834114.0
Qu     206818 E=     -420.5540996624 steps=  299 RMS= 0.99574E-03 Markov E=    -420.5540657     t=   834114.7
Qu     206819 E=     -402.5150911834 steps=  566 RMS= 0.97919E-03 Markov E=    -420.5540997     t=   834116.5
Qu     206820 E=     -416.1768039332 steps=  370 RMS= 0.98024E-03 Markov E=    -420.5540997     t=   834117.4
Qu     206821 E=     -420.5541151007 steps=  282 RMS= 0.91583E-03 Markov E=    -420.5540997     t=   834118.1
Qu     206822 E=     -420.5541016783 steps=  279 RMS= 0.99407E-03 Markov E=    -420.5541151     t=   834118.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206823  did not converge
Qu     206823 E=  1672494.7655482850 steps= 8390 RMS= 0.53397E-01 Markov E=    -420.5541017     t=   834157.3
Qu     206824 E=     -420.5541207172 steps=  389 RMS= 0.71922E-03 Markov E=    -420.5541017     t=   834158.4
Qu     206825 E=     -420.5540967156 steps=  296 RMS= 0.87782E-03 Markov E=    -420.5541207     t=   834159.1
Qu     206826 E=     -420.5541125711 steps=  283 RMS= 0.85987E-03 Markov E=    -420.5540967     t=   834159.8
Qu     206827 E=     -405.7944443254 steps=  410 RMS= 0.98234E-03 Markov E=    -420.5541126     t=   834160.9
Qu     206828 E=     -418.8806589078 steps=  386 RMS= 0.97867E-03 Markov E=    -420.5541126     t=   834162.0
Qu     206829 E=     -420.6644734700 steps=  499 RMS= 0.94217E-03 Markov E=    -420.5541126     t=   834163.5
Qu     206830 E=     -413.8591440454 steps=  426 RMS= 0.92732E-03 Markov E=    -420.6644735     t=   834164.7
Qu     206831 E=     -403.9506558347 steps=  351 RMS= 0.95462E-03 Markov E=    -420.6644735     t=   834165.6
Qu     206832 E=     -420.5541201203 steps=  302 RMS= 0.89844E-03 Markov E=    -420.6644735     t=   834166.4
Qu     206833 E=     -410.8789322057 steps=  451 RMS= 0.98229E-03 Markov E=    -420.5541201     t=   834167.7
Qu     206834 E=     -420.5541001759 steps=  456 RMS= 0.98120E-03 Markov E=    -420.5541201     t=   834169.0
Qu     206835 E=     -418.9016028741 steps=  801 RMS= 0.93498E-03 Markov E=    -420.5541002     t=   834171.8
Qu     206836 E=     -420.5541238108 steps=  468 RMS= 0.94963E-03 Markov E=    -420.5541002     t=   834173.2
Qu     206837 E=     -420.5541119094 steps=  264 RMS= 0.83632E-03 Markov E=    -420.5541238     t=   834173.8
Qu     206838 E=     -420.5541194204 steps=  391 RMS= 0.93681E-03 Markov E=    -420.5541119     t=   834174.9
Qu     206839 E=     -416.0794920087 steps=  403 RMS= 0.95101E-03 Markov E=    -420.5541194     t=   834176.0
Qu     206840 E=     -418.8804666917 steps=  332 RMS= 0.92878E-03 Markov E=    -420.5541194     t=   834176.9
Qu     206841 E=     -417.5080289669 steps=  341 RMS= 0.97399E-03 Markov E=    -418.8804667     t=   834177.8
Qu     206842 E=     -418.8804776268 steps=  359 RMS= 0.93514E-03 Markov E=    -418.8804667     t=   834178.7
Qu     206843 E=     -409.8637054296 steps=  392 RMS= 0.92743E-03 Markov E=    -418.8804776     t=   834179.8
Qu     206844 E=     -422.1730353218 steps=  325 RMS= 0.94778E-03 Markov E=    -418.8804776     t=   834180.6
Qu     206845 E=     -411.8635244916 steps=  432 RMS= 0.75658E-03 Markov E=    -422.1730353     t=   834181.8
Qu     206846 E=     -419.3274150677 steps=  372 RMS= 0.81704E-03 Markov E=    -422.1730353     t=   834182.9
Qu     206847 E=     -420.5541176728 steps=  327 RMS= 0.87381E-03 Markov E=    -422.1730353     t=   834183.7
Qu     206848 E=     -415.2190099454 steps=  466 RMS= 0.97817E-03 Markov E=    -422.1730353     t=   834185.1
Qu     206849 E=     -416.0053525467 steps=  323 RMS= 0.96478E-03 Markov E=    -422.1730353     t=   834185.9
Qu     206850 E=     -422.1730235126 steps=  296 RMS= 0.99578E-03 Markov E=    -422.1730353     t=   834186.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     206851 E=     -388.1326773590 steps=  605 RMS= 0.77591E-03 Markov E=    -422.1730235     t=   834188.5
Qu     206852 E=     -422.1730361698 steps=  279 RMS= 0.80092E-03 Markov E=    -422.1730235     t=   834189.2
Qu     206853 E=     -419.3274416959 steps=  454 RMS= 0.92026E-03 Markov E=    -422.1730362     t=   834190.5
Qu     206854 E=     -415.4678109144 steps=  313 RMS= 0.82835E-03 Markov E=    -422.1730362     t=   834191.3
Qu     206855 E=     -416.9415215305 steps=  353 RMS= 0.83441E-03 Markov E=    -422.1730362     t=   834192.3
Qu     206856 E=     -415.6332565364 steps=  384 RMS= 0.97988E-03 Markov E=    -422.1730362     t=   834193.3
Qu     206857 E=     -422.1730109396 steps=  321 RMS= 0.93679E-03 Markov E=    -422.1730362     t=   834194.1
Qu     206858 E=     -420.5541130270 steps=  316 RMS= 0.84551E-03 Markov E=    -422.1730109     t=   834194.9
Qu     206859 E=     -417.1935887231 steps=  543 RMS= 0.97927E-03 Markov E=    -420.5541130     t=   834196.6
Qu     206860 E=     -404.2730158107 steps=  870 RMS= 0.87120E-03 Markov E=    -417.1935887     t=   834199.7
Qu     206861 E=     -415.5475450281 steps=  277 RMS= 0.78585E-03 Markov E=    -417.1935887     t=   834200.4
Qu     206862 E=     -418.8804587160 steps=  309 RMS= 0.73951E-03 Markov E=    -417.1935887     t=   834201.2
Qu     206863 E=     -418.8804807761 steps=  331 RMS= 0.93158E-03 Markov E=    -418.8804587     t=   834202.1
Qu     206864 E=     -417.1935965313 steps=  580 RMS= 0.64087E-03 Markov E=    -418.8804808     t=   834203.9
Qu     206865 E=     -418.8804794181 steps=  524 RMS= 0.98425E-03 Markov E=    -418.8804808     t=   834205.6
Qu     206866 E=     -418.8804870970 steps=  325 RMS= 0.98125E-03 Markov E=    -418.8804794     t=   834206.4
Qu     206867 E=     -418.8804577854 steps=  379 RMS= 0.98571E-03 Markov E=    -418.8804871     t=   834207.4
Qu     206868 E=     -418.8804728280 steps=  273 RMS= 0.99758E-03 Markov E=    -418.8804578     t=   834208.1
Qu     206869 E=     -418.8804644403 steps=  377 RMS= 0.84766E-03 Markov E=    -418.8804728     t=   834209.1
Qu     206870 E=     -417.1935875264 steps=  463 RMS= 0.91579E-03 Markov E=    -418.8804644     t=   834210.5
Qu     206871 E=     -420.5541189403 steps=  424 RMS= 0.97128E-03 Markov E=    -417.1935875     t=   834211.7
Qu     206872 E=     -416.6594030494 steps=  425 RMS= 0.73675E-03 Markov E=    -420.5541189     t=   834212.9
Qu     206873 E=     -420.5540631083 steps=  298 RMS= 0.97210E-03 Markov E=    -420.5541189     t=   834213.6
Qu     206874 E=     -420.5541088136 steps=  417 RMS= 0.98924E-03 Markov E=    -420.5540631     t=   834214.8
Qu     206875 E=     -411.0797093843 steps=  488 RMS= 0.82074E-03 Markov E=    -420.5541088     t=   834216.3
Qu     206876 E=     -418.8804874355 steps=  761 RMS= 0.91591E-03 Markov E=    -420.5541088     t=   834219.0
Qu     206877 E=     -410.8491872475 steps=  519 RMS= 0.92523E-03 Markov E=    -418.8804874     t=   834220.6
Qu     206878 E=     -414.0942094492 steps=  340 RMS= 0.93433E-03 Markov E=    -418.8804874     t=   834221.5
Qu     206879 E=     -418.8804671324 steps=  408 RMS= 0.98336E-03 Markov E=    -418.8804874     t=   834222.6
Qu     206880 E=     -418.8804871767 steps=  471 RMS= 0.90515E-03 Markov E=    -418.8804671     t=   834224.0
Qu     206881 E=     -422.1730238527 steps=  320 RMS= 0.97327E-03 Markov E=    -418.8804872     t=   834224.8
Qu     206882 E=     -402.1312421408 steps=  599 RMS= 0.83618E-03 Markov E=    -422.1730239     t=   834226.7
Qu     206883 E=     -415.2190045915 steps=  526 RMS= 0.86870E-03 Markov E=    -422.1730239     t=   834228.3
Qu     206884 E=     -418.3405929877 steps=  333 RMS= 0.97812E-03 Markov E=    -422.1730239     t=   834229.2
Qu     206885 E=     -419.3274432803 steps=  392 RMS= 0.91403E-03 Markov E=    -422.1730239     t=   834230.3
Qu     206886 E=     -401.9798785748 steps=  500 RMS= 0.98126E-03 Markov E=    -422.1730239     t=   834231.8
Qu     206887 E=     -419.3274256779 steps=  371 RMS= 0.77692E-03 Markov E=    -422.1730239     t=   834232.8
Qu     206888 E=     -422.1729879001 steps=  251 RMS= 0.95575E-03 Markov E=    -422.1730239     t=   834233.4
Qu     206889 E=     -413.5728218303 steps=  646 RMS= 0.86358E-03 Markov E=    -422.1729879     t=   834235.5
Qu     206890 E=     -422.1730327631 steps=  303 RMS= 0.92377E-03 Markov E=    -422.1729879     t=   834236.3
Qu     206891 E=     -411.5305892227 steps=  342 RMS= 0.93984E-03 Markov E=    -422.1730328     t=   834237.2
Qu     206892 E=     -412.1247129830 steps=  565 RMS= 0.92233E-03 Markov E=    -422.1730328     t=   834239.0
Qu     206893 E=     -422.6096666096 steps=  346 RMS= 0.98485E-03 Markov E=    -422.1730328     t=   834239.9
Qu     206894 E=     -419.5602170360 steps=  373 RMS= 0.91079E-03 Markov E=    -422.6096666     t=   834240.9
Qu     206895 E=     -419.5602077870 steps=  323 RMS= 0.88386E-03 Markov E=    -422.6096666     t=   834241.7
Qu     206896 E=     -414.9020497473 steps=  464 RMS= 0.97311E-03 Markov E=    -422.6096666     t=   834243.0
Qu     206897 E=     -416.4661013658 steps=  340 RMS= 0.83365E-03 Markov E=    -422.6096666     t=   834243.9
Qu     206898 E=     -416.7372547598 steps=  340 RMS= 0.96567E-03 Markov E=    -422.6096666     t=   834244.8
Qu     206899 E=     -422.6096667569 steps=  319 RMS= 0.94557E-03 Markov E=    -422.6096666     t=   834245.6
Qu     206900 E=     -422.6096414913 steps=  293 RMS= 0.87586E-03 Markov E=    -422.6096668     t=   834246.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     206901 E=     -417.8905208852 steps=  387 RMS= 0.95727E-03 Markov E=    -422.6096415     t=   834247.5
Qu     206902 E=     -418.4201179209 steps=  344 RMS= 0.79426E-03 Markov E=    -422.6096415     t=   834248.4
Qu     206903 E=     -419.5602258407 steps=  382 RMS= 0.88827E-03 Markov E=    -422.6096415     t=   834249.4
Qu     206904 E=     -417.8905250719 steps=  367 RMS= 0.85607E-03 Markov E=    -422.6096415     t=   834250.4
Qu     206905 E=     -398.5870702708 steps=  511 RMS= 0.75119E-03 Markov E=    -422.6096415     t=   834252.0
Qu     206906 E=     -420.9271587384 steps=  279 RMS= 0.97307E-03 Markov E=    -422.6096415     t=   834252.6
Qu     206907 E=     -422.6096748030 steps=  340 RMS= 0.86526E-03 Markov E=    -420.9271587     t=   834253.5
Qu     206908 E=     -418.4201279158 steps=  328 RMS= 0.91161E-03 Markov E=    -422.6096748     t=   834254.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206909  did not converge
Qu     206909 E=   401912.8483898994 steps= 8204 RMS= 0.14610E-01 Markov E=    -422.6096748     t=   834291.4
Qu     206910 E=     -417.8905366678 steps=  346 RMS= 0.99605E-03 Markov E=    -422.6096748     t=   834292.3
Qu     206911 E=     -419.9162790284 steps=  806 RMS= 0.93166E-03 Markov E=    -417.8905367     t=   834295.1
Qu     206912 E=     -419.9153817952 steps=  337 RMS= 0.99798E-03 Markov E=    -419.9162790     t=   834296.0
Qu     206913 E=     -419.9153872646 steps=  487 RMS= 0.84424E-03 Markov E=    -419.9153818     t=   834297.5
Qu     206914 E=     -417.8905372143 steps=  418 RMS= 0.74842E-03 Markov E=    -419.9153873     t=   834298.7
Qu     206915 E=     -402.8707143276 steps=  760 RMS= 0.96084E-03 Markov E=    -419.9153873     t=   834301.3
Qu     206916 E=     -419.9153692386 steps=  362 RMS= 0.94207E-03 Markov E=    -419.9153873     t=   834302.3
Qu     206917 E=     -419.9153716196 steps=  319 RMS= 0.85722E-03 Markov E=    -419.9153692     t=   834303.1
Qu     206918 E=     -419.9153816899 steps=  440 RMS= 0.98416E-03 Markov E=    -419.9153716     t=   834304.4
Qu     206919 E=     -419.9492091967 steps=  748 RMS= 0.69398E-03 Markov E=    -419.9153817     t=   834306.9
Qu     206920 E=     -414.5712132118 steps=  371 RMS= 0.97617E-03 Markov E=    -419.9492092     t=   834307.9
Qu     206921 E=     -419.9153702122 steps=  358 RMS= 0.99448E-03 Markov E=    -419.9492092     t=   834308.9
Qu     206922 E=     -424.4983405090 steps=  316 RMS= 0.84945E-03 Markov E=    -419.9153702     t=   834309.7
Qu     206923 E=     -418.8108370827 steps=  378 RMS= 0.97225E-03 Markov E=    -424.4983405     t=   834310.7
Qu     206924 E=     -424.4982952180 steps=  268 RMS= 0.94223E-03 Markov E=    -424.4983405     t=   834311.4
Qu     206925 E=     -396.2180100474 steps=  870 RMS= 0.96802E-03 Markov E=    -424.4982952     t=   834314.5
Qu     206926 E=     -418.6021450935 steps=  373 RMS= 0.97482E-03 Markov E=    -424.4982952     t=   834315.5
Qu     206927 E=     -424.4983292409 steps=  283 RMS= 0.98089E-03 Markov E=    -424.4982952     t=   834316.2
Qu     206928 E=     -407.3068151524 steps=  609 RMS= 0.90898E-03 Markov E=    -424.4983292     t=   834318.2
Qu     206929 E=     -397.5720792711 steps=  510 RMS= 0.88209E-03 Markov E=    -424.4983292     t=   834319.7
Qu     206930 E=     -395.3934644847 steps=  865 RMS= 0.93658E-03 Markov E=    -424.4983292     t=   834322.9
Qu     206931 E=     -417.8240167487 steps=  315 RMS= 0.92881E-03 Markov E=    -424.4983292     t=   834323.7
Qu     206932 E=     -417.7724145429 steps=  285 RMS= 0.99596E-03 Markov E=    -424.4983292     t=   834324.4
Qu     206933 E=     -417.7724088881 steps=  336 RMS= 0.98589E-03 Markov E=    -424.4983292     t=   834325.2
Qu     206934 E=     -414.7930166840 steps=  833 RMS= 0.71426E-03 Markov E=    -424.4983292     t=   834328.2
Qu     206935 E=     -418.5568955771 steps=  306 RMS= 0.92635E-03 Markov E=    -424.4983292     t=   834328.9
Qu     206936 E=     -402.2565527761 steps=  776 RMS= 0.98906E-03 Markov E=    -424.4983292     t=   834331.6
Qu     206937 E=     -424.4983471497 steps=  513 RMS= 0.99777E-03 Markov E=    -424.4983292     t=   834333.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206938  did not converge
Qu     206938 E=   402742.9554937295 steps= 5099 RMS= 0.21807E-02 Markov E=    -424.4983471     t=   834356.0
Qu     206939 E=     -417.1867261522 steps=  386 RMS= 0.86856E-03 Markov E=    -424.4983471     t=   834357.0
Qu     206940 E=     -415.7097622607 steps=  369 RMS= 0.95427E-03 Markov E=    -424.4983471     t=   834358.0
Qu     206941 E=     -411.2445202305 steps=  368 RMS= 0.92791E-03 Markov E=    -424.4983471     t=   834359.0
Qu     206942 E=     -396.2045492697 steps=  507 RMS= 0.99527E-03 Markov E=    -424.4983471     t=   834360.5
Qu     206943 E=     -411.2511255376 steps=  493 RMS= 0.81647E-03 Markov E=    -424.4983471     t=   834362.0
Qu     206944 E=     -409.9856297211 steps=  407 RMS= 0.80113E-03 Markov E=    -424.4983471     t=   834363.2
Qu     206945 E=     -424.4983212899 steps=  338 RMS= 0.88212E-03 Markov E=    -424.4983471     t=   834364.0
Qu     206946 E=     -424.4983204596 steps=  331 RMS= 0.97789E-03 Markov E=    -424.4983213     t=   834364.9
Qu     206947 E=     -409.9423544713 steps=  499 RMS= 0.97144E-03 Markov E=    -424.4983205     t=   834366.4
Qu     206948 E=     -411.1469947047 steps=  348 RMS= 0.83927E-03 Markov E=    -424.4983205     t=   834367.3
Qu     206949 E=     -418.0705712073 steps=  414 RMS= 0.97175E-03 Markov E=    -424.4983205     t=   834368.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206950  did not converge
Qu     206950 E=   418886.4025300157 steps= 8186 RMS= 0.15760E-01 Markov E=    -424.4983205     t=   834406.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     206951 E=     -418.6021617239 steps=  430 RMS= 0.81734E-03 Markov E=    -424.4983205     t=   834407.4
Qu     206952 E=     -416.4661076427 steps=  367 RMS= 0.89166E-03 Markov E=    -424.4983205     t=   834408.4
Qu     206953 E=     -416.1320012433 steps=  775 RMS= 0.96238E-03 Markov E=    -424.4983205     t=   834411.1
WARNING - Quench  206954  did not converge
Qu     206954 E=  1752599.8573615870 steps=10000 RMS= 0.35462     Markov E=    -424.4983205     t=   834456.0
WARNING - Quench  206955  did not converge
Qu     206955 E=   389281.6832541616 steps=10000 RMS= 0.18883     Markov E=    -424.4983205     t=   834501.0
Qu     206956 E=     -414.7974073267 steps=  749 RMS= 0.80129E-03 Markov E=    -424.4983205     t=   834503.7
Qu     206957 E=     -418.6021805730 steps=  343 RMS= 0.84817E-03 Markov E=    -424.4983205     t=   834504.5
Qu     206958 E=     -424.4983286862 steps=  304 RMS= 0.89005E-03 Markov E=    -424.4983205     t=   834505.3
Qu     206959 E=     -416.1319943345 steps=  516 RMS= 0.80379E-03 Markov E=    -424.4983287     t=   834506.9
Qu     206960 E=     -401.9098960276 steps=  725 RMS= 0.83833E-03 Markov E=    -424.4983287     t=   834509.3
Qu     206961 E=     -424.4983375658 steps=  349 RMS= 0.89716E-03 Markov E=    -424.4983287     t=   834510.3
Qu     206962 E=     -419.0466523484 steps=  338 RMS= 0.91468E-03 Markov E=    -424.4983376     t=   834511.1
Qu     206963 E=     -418.5569109716 steps=  375 RMS= 0.96469E-03 Markov E=    -424.4983376     t=   834512.1
Qu     206964 E=     -424.4983255065 steps=  365 RMS= 0.91123E-03 Markov E=    -424.4983376     t=   834513.1
Qu     206965 E=     -424.4983396807 steps=  304 RMS= 0.96021E-03 Markov E=    -424.4983255     t=   834513.9
Qu     206966 E=     -409.1770044395 steps=  461 RMS= 0.96116E-03 Markov E=    -424.4983397     t=   834515.2
Qu     206967 E=     -424.4983318726 steps=  299 RMS= 0.99948E-03 Markov E=    -424.4983397     t=   834516.0
Qu     206968 E=     -424.4983311566 steps=  308 RMS= 0.99586E-03 Markov E=    -424.4983319     t=   834516.7
Qu     206969 E=     -418.6021694136 steps=  433 RMS= 0.87180E-03 Markov E=    -424.4983312     t=   834518.0
Qu     206970 E=     -416.1037987170 steps=  763 RMS= 0.98738E-03 Markov E=    -424.4983312     t=   834520.6
Qu     206971 E=     -418.6021712360 steps=  497 RMS= 0.89302E-03 Markov E=    -424.4983312     t=   834522.1
Qu     206972 E=     -415.9257999360 steps=  959 RMS= 0.83265E-03 Markov E=    -424.4983312     t=   834525.6
Qu     206973 E=     -413.9331751267 steps=  591 RMS= 0.88985E-03 Markov E=    -424.4983312     t=   834527.5
Qu     206974 E=     -411.9576008287 steps=  349 RMS= 0.93503E-03 Markov E=    -424.4983312     t=   834528.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206975  did not converge
Qu     206975 E=   431491.9242749246 steps= 5927 RMS= 0.78015E-02 Markov E=    -424.4983312     t=   834555.0
Qu     206976 E=     -406.5647388520 steps=  999 RMS= 0.97596E-03 Markov E=    -424.4983312     t=   834558.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  206977  did not converge
Qu     206977 E=   413650.6246123518 steps= 4333 RMS= 0.10470E-01 Markov E=    -424.4983312     t=   834578.3
Qu     206978 E=     -388.3001037376 steps=  660 RMS= 0.87621E-03 Markov E=    -424.4983312     t=   834580.6
Qu     206979 E=     -419.0466624302 steps=  407 RMS= 0.84322E-03 Markov E=    -424.4983312     t=   834581.7
Qu     206980 E=     -424.4983213080 steps=  295 RMS= 0.95371E-03 Markov E=    -424.4983312     t=   834582.4
Qu     206981 E=     -424.4983373489 steps=  325 RMS= 0.80338E-03 Markov E=    -424.4983213     t=   834583.3
Qu     206982 E=     -415.8055985761 steps=  313 RMS= 0.87115E-03 Markov E=    -424.4983373     t=   834584.1
Qu     206983 E=     -411.0819641976 steps=  423 RMS= 0.98700E-03 Markov E=    -424.4983373     t=   834585.2
Qu     206984 E=     -399.1574143030 steps=  569 RMS= 0.88659E-03 Markov E=    -424.4983373     t=   834587.0
Qu     206985 E=     -415.2165952617 steps=  380 RMS= 0.99726E-03 Markov E=    -424.4983373     t=   834588.0
Qu     206986 E=     -417.7724345285 steps=  433 RMS= 0.80809E-03 Markov E=    -424.4983373     t=   834589.2
Qu     206987 E=     -416.9809837297 steps=  504 RMS= 0.89260E-03 Markov E=    -424.4983373     t=   834590.8
Qu     206988 E=     -424.4983418622 steps=  320 RMS= 0.83933E-03 Markov E=    -424.4983373     t=   834591.6
Qu     206989 E=     -415.1230396084 steps=  432 RMS= 0.85849E-03 Markov E=    -424.4983419     t=   834592.8
Qu     206990 E=     -411.1469799693 steps=  295 RMS= 0.97609E-03 Markov E=    -424.4983419     t=   834593.5
Qu     206991 E=     -417.4642475312 steps=  319 RMS= 0.94186E-03 Markov E=    -424.4983419     t=   834594.4
Qu     206992 E=     -404.3765250039 steps=  600 RMS= 0.93763E-03 Markov E=    -424.4983419     t=   834596.3
Qu     206993 E=     -416.1319397146 steps=  547 RMS= 0.81858E-03 Markov E=    -424.4983419     t=   834598.0
Qu     206994 E=     -416.1319851594 steps=  330 RMS= 0.87941E-03 Markov E=    -424.4983419     t=   834598.9
Qu     206995 E=     -403.4066896525 steps= 1037 RMS= 0.68009E-03 Markov E=    -424.4983419     t=   834602.7
Qu     206996 E=     -418.6021636688 steps=  409 RMS= 0.90099E-03 Markov E=    -424.4983419     t=   834603.8
Qu     206997 E=     -424.4983418285 steps=  274 RMS= 0.84067E-03 Markov E=    -424.4983419     t=   834604.5
Qu     206998 E=     -424.4982907010 steps=  284 RMS= 0.97121E-03 Markov E=    -424.4983418     t=   834605.2
Qu     206999 E=     -400.2419872341 steps=  686 RMS= 0.71109E-03 Markov E=    -424.4982907     t=   834607.5
Qu     207000 E=     -413.9331687226 steps=  529 RMS= 0.96932E-03 Markov E=    -424.4982907     t=   834609.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     207001 E=     -424.4983415727 steps=  320 RMS= 0.85500E-03 Markov E=    -424.4982907     t=   834610.0
Qu     207002 E=     -418.6287771265 steps=  329 RMS= 0.84672E-03 Markov E=    -424.4983416     t=   834610.8
Qu     207003 E=     -409.1851229081 steps=  726 RMS= 0.88297E-03 Markov E=    -424.4983416     t=   834613.4
Qu     207004 E=     -415.7113001239 steps=  330 RMS= 0.80295E-03 Markov E=    -424.4983416     t=   834614.2
Qu     207005 E=     -415.7097701859 steps=  619 RMS= 0.93256E-03 Markov E=    -424.4983416     t=   834616.2
Qu     207006 E=     -414.0986879719 steps=  489 RMS= 0.80380E-03 Markov E=    -424.4983416     t=   834617.7
Qu     207007 E=     -422.6096698756 steps=  346 RMS= 0.85785E-03 Markov E=    -424.4983416     t=   834618.7
Qu     207008 E=     -424.4983261079 steps=  314 RMS= 0.91868E-03 Markov E=    -424.4983416     t=   834619.5
Qu     207009 E=     -418.5569142235 steps=  335 RMS= 0.69563E-03 Markov E=    -424.4983261     t=   834620.4
WARNING - Quench  207010  did not converge
Qu     207010 E=  1020775.6226056190 steps=10000 RMS=  4.2412     Markov E=    -424.4983261     t=   834665.4
Qu     207011 E=     -417.3838321121 steps=  331 RMS= 0.83886E-03 Markov E=    -424.4983261     t=   834666.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207012  did not converge
Qu     207012 E=   555762.5046954156 steps= 4375 RMS= 0.30831E-01 Markov E=    -424.4983261     t=   834685.5
Qu     207013 E=     -415.8055767606 steps=  588 RMS= 0.96870E-03 Markov E=    -424.4983261     t=   834687.4
Qu     207014 E=     -405.1553521780 steps=  583 RMS= 0.99124E-03 Markov E=    -424.4983261     t=   834689.2
Qu     207015 E=     -414.4133361215 steps=  318 RMS= 0.80602E-03 Markov E=    -424.4983261     t=   834690.0
Qu     207016 E=     -417.7724197104 steps=  365 RMS= 0.97524E-03 Markov E=    -424.4983261     t=   834691.0
Qu     207017 E=     -400.6871784151 steps=  462 RMS= 0.84907E-03 Markov E=    -424.4983261     t=   834692.3
Qu     207018 E=     -417.7724033912 steps=  389 RMS= 0.96424E-03 Markov E=    -424.4983261     t=   834693.4
Qu     207019 E=     -424.4982939771 steps=  251 RMS= 0.99534E-03 Markov E=    -424.4983261     t=   834694.0
Qu     207020 E=     -424.4983353060 steps=  295 RMS= 0.86322E-03 Markov E=    -424.4982940     t=   834694.7
Qu     207021 E=     -411.7217002112 steps=  375 RMS= 0.76284E-03 Markov E=    -424.4983353     t=   834695.7
Qu     207022 E=     -417.7724290481 steps=  366 RMS= 0.93742E-03 Markov E=    -424.4983353     t=   834696.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207023  did not converge
Qu     207023 E=   431479.7805385676 steps= 4033 RMS= 0.52385E-02 Markov E=    -424.4983353     t=   834714.9
Qu     207024 E=     -419.5605632617 steps=  434 RMS= 0.86995E-03 Markov E=    -424.4983353     t=   834716.1
Qu     207025 E=     -424.4983182748 steps=  316 RMS= 0.98828E-03 Markov E=    -424.4983353     t=   834716.9
Qu     207026 E=     -414.9020693081 steps=  885 RMS= 0.96552E-03 Markov E=    -424.4983183     t=   834720.1
Qu     207027 E=     -415.7113141556 steps=  322 RMS= 0.78314E-03 Markov E=    -424.4983183     t=   834720.9
Qu     207028 E=     -415.8055949371 steps=  509 RMS= 0.75817E-03 Markov E=    -424.4983183     t=   834722.5
Qu     207029 E=     -418.5569004536 steps=  371 RMS= 0.78256E-03 Markov E=    -424.4983183     t=   834723.5
Qu     207030 E=     -418.8108406597 steps=  431 RMS= 0.99926E-03 Markov E=    -424.4983183     t=   834724.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207031  did not converge
Qu     207031 E=   403043.1933910797 steps= 8502 RMS= 0.68290E-02 Markov E=    -424.4983183     t=   834762.4
Qu     207032 E=     -413.9600072518 steps=  678 RMS= 0.91163E-03 Markov E=    -424.4983183     t=   834764.7
Qu     207033 E=     -417.7724370378 steps=  357 RMS= 0.72542E-03 Markov E=    -424.4983183     t=   834765.6
Qu     207034 E=     -417.7724346448 steps=  432 RMS= 0.94013E-03 Markov E=    -424.4983183     t=   834766.9
Qu     207035 E=     -422.6096627853 steps=  315 RMS= 0.94304E-03 Markov E=    -424.4983183     t=   834767.7
Qu     207036 E=     -407.7594563848 steps=  780 RMS= 0.88144E-03 Markov E=    -424.4983183     t=   834770.4
Qu     207037 E=     -424.4983362257 steps=  290 RMS= 0.95190E-03 Markov E=    -424.4983183     t=   834771.1
Qu     207038 E=     -424.4983402169 steps=  265 RMS= 0.97026E-03 Markov E=    -424.4983362     t=   834771.8
Qu     207039 E=     -415.7113212063 steps=  538 RMS= 0.96461E-03 Markov E=    -424.4983402     t=   834773.5
Qu     207040 E=     -417.7724061496 steps=  336 RMS= 0.98847E-03 Markov E=    -424.4983402     t=   834774.3
Qu     207041 E=     -416.1319857985 steps=  748 RMS= 0.83382E-03 Markov E=    -424.4983402     t=   834777.0
Qu     207042 E=     -417.1867151658 steps=  355 RMS= 0.91449E-03 Markov E=    -424.4983402     t=   834777.9
Qu     207043 E=     -424.4983271087 steps=  283 RMS= 0.97710E-03 Markov E=    -424.4983402     t=   834778.6
Qu     207044 E=     -415.8055845261 steps=  347 RMS= 0.99075E-03 Markov E=    -424.4983271     t=   834779.5
Qu     207045 E=     -418.1458613472 steps=  388 RMS= 0.94955E-03 Markov E=    -424.4983271     t=   834780.6
Qu     207046 E=     -413.4809880389 steps=  503 RMS= 0.94123E-03 Markov E=    -418.1458613     t=   834782.1
Qu     207047 E=     -411.9491116838 steps=  464 RMS= 0.94541E-03 Markov E=    -418.1458613     t=   834783.5
Qu     207048 E=     -424.4896546067 steps=  416 RMS= 0.82529E-03 Markov E=    -418.1458613     t=   834784.7
Qu     207049 E=     -416.4661099961 steps=  363 RMS= 0.97226E-03 Markov E=    -424.4896546     t=   834785.6
Qu     207050 E=     -414.5242080948 steps=  606 RMS= 0.93279E-03 Markov E=    -424.4896546     t=   834787.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     207051 E=     -416.2987254255 steps=  412 RMS= 0.86177E-03 Markov E=    -424.4896546     t=   834788.7
Qu     207052 E=     -416.7373174798 steps=  379 RMS= 0.93832E-03 Markov E=    -424.4896546     t=   834789.7
Qu     207053 E=     -419.5602154191 steps=  321 RMS= 0.96222E-03 Markov E=    -424.4896546     t=   834790.6
Qu     207054 E=     -402.1088400263 steps=  518 RMS= 0.80084E-03 Markov E=    -424.4896546     t=   834792.1
Qu     207055 E=     -422.6096672810 steps=  373 RMS= 0.70733E-03 Markov E=    -424.4896546     t=   834793.1
Qu     207056 E=     -416.1821117540 steps=  332 RMS= 0.94547E-03 Markov E=    -424.4896546     t=   834794.0
Qu     207057 E=     -410.5846885302 steps=  492 RMS= 0.76315E-03 Markov E=    -424.4896546     t=   834795.4
Qu     207058 E=     -424.4896272471 steps=  307 RMS= 0.92740E-03 Markov E=    -424.4896546     t=   834796.2
Qu     207059 E=     -419.9153751820 steps=  370 RMS= 0.72410E-03 Markov E=    -424.4896272     t=   834797.2
Qu     207060 E=     -417.8905406718 steps=  463 RMS= 0.82864E-03 Markov E=    -419.9153752     t=   834798.5
Qu     207061 E=     -419.9153800407 steps=  470 RMS= 0.96751E-03 Markov E=    -419.9153752     t=   834799.9
Qu     207062 E=     -419.9153749149 steps=  355 RMS= 0.79773E-03 Markov E=    -419.9153800     t=   834800.9
Qu     207063 E=     -411.5721176107 steps=  412 RMS= 0.81452E-03 Markov E=    -419.9153749     t=   834802.0
Qu     207064 E=     -418.2377487176 steps=  516 RMS= 0.84790E-03 Markov E=    -419.9153749     t=   834803.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207065  did not converge
Qu     207065 E=   403024.2483199046 steps= 6939 RMS= 0.76442E-02 Markov E=    -419.9153749     t=   834835.1
Qu     207066 E=     -419.9153655947 steps=  349 RMS= 0.93983E-03 Markov E=    -419.9153749     t=   834836.0
Qu     207067 E=     -419.9153554307 steps=  302 RMS= 0.97608E-03 Markov E=    -419.9153656     t=   834836.8
Qu     207068 E=     -414.4879436811 steps=  350 RMS= 0.90228E-03 Markov E=    -419.9153554     t=   834837.7
Qu     207069 E=     -408.1883382832 steps=  429 RMS= 0.95790E-03 Markov E=    -419.9153554     t=   834838.9
Qu     207070 E=     -417.8905130757 steps=  406 RMS= 0.87689E-03 Markov E=    -419.9153554     t=   834840.1
Qu     207071 E=     -419.9153674233 steps=  339 RMS= 0.89390E-03 Markov E=    -419.9153554     t=   834840.9
Qu     207072 E=     -419.9153657769 steps=  279 RMS= 0.97310E-03 Markov E=    -419.9153674     t=   834841.6
Qu     207073 E=     -419.9153522570 steps=  308 RMS= 0.98310E-03 Markov E=    -419.9153658     t=   834842.4
Qu     207074 E=     -409.1838038892 steps=  999 RMS= 0.89901E-03 Markov E=    -419.9153523     t=   834846.2
Qu     207075 E=     -392.3550060895 steps=  400 RMS= 0.89183E-03 Markov E=    -419.9153523     t=   834847.2
Qu     207076 E=     -419.9153774058 steps=  462 RMS= 0.97900E-03 Markov E=    -419.9153523     t=   834848.6
Qu     207077 E=     -417.1867343726 steps=  361 RMS= 0.94671E-03 Markov E=    -419.9153774     t=   834849.5
Qu     207078 E=     -402.7789079238 steps=  476 RMS= 0.99109E-03 Markov E=    -417.1867344     t=   834850.9
Qu     207079 E=     -414.4879524273 steps=  485 RMS= 0.95746E-03 Markov E=    -417.1867344     t=   834852.4
Qu     207080 E=     -419.9153837430 steps=  360 RMS= 0.85627E-03 Markov E=    -417.1867344     t=   834853.4
Qu     207081 E=     -419.9200438663 steps=  551 RMS= 0.98242E-03 Markov E=    -419.9153837     t=   834855.1
Qu     207082 E=     -419.9153824322 steps=  355 RMS= 0.87822E-03 Markov E=    -419.9200439     t=   834856.0
Qu     207083 E=     -419.9153782084 steps=  330 RMS= 0.98667E-03 Markov E=    -419.9153824     t=   834856.9
Qu     207084 E=     -422.6096633878 steps=  317 RMS= 0.94802E-03 Markov E=    -419.9153782     t=   834857.7
Qu     207085 E=     -414.9020626006 steps=  376 RMS= 0.92624E-03 Markov E=    -422.6096634     t=   834858.7
Qu     207086 E=     -422.6096691473 steps=  304 RMS= 0.70866E-03 Markov E=    -422.6096634     t=   834859.5
Qu     207087 E=     -422.6096385903 steps=  286 RMS= 0.98519E-03 Markov E=    -422.6096691     t=   834860.2
Qu     207088 E=     -411.0991961790 steps= 1006 RMS= 0.99678E-03 Markov E=    -422.6096386     t=   834864.0
Qu     207089 E=     -414.8990151493 steps=  378 RMS= 0.92511E-03 Markov E=    -422.6096386     t=   834865.0
Qu     207090 E=     -407.7520558806 steps=  396 RMS= 0.72608E-03 Markov E=    -422.6096386     t=   834866.1
Qu     207091 E=     -415.0154659340 steps=  304 RMS= 0.99045E-03 Markov E=    -422.6096386     t=   834866.9
Qu     207092 E=     -406.5515014704 steps=  492 RMS= 0.87147E-03 Markov E=    -422.6096386     t=   834868.3
Qu     207093 E=     -422.6096637588 steps=  336 RMS= 0.96312E-03 Markov E=    -422.6096386     t=   834869.2
Qu     207094 E=     -414.9020570259 steps=  377 RMS= 0.98762E-03 Markov E=    -422.6096638     t=   834870.2
Qu     207095 E=     -384.0055638118 steps=  938 RMS= 0.72441E-03 Markov E=    -422.6096638     t=   834873.6
Qu     207096 E=     -419.5602096041 steps=  328 RMS= 0.89902E-03 Markov E=    -422.6096638     t=   834874.4
Qu     207097 E=     -379.8964986747 steps=  694 RMS= 0.74479E-03 Markov E=    -422.6096638     t=   834876.7
Qu     207098 E=     -414.2871436726 steps=  750 RMS= 0.95595E-03 Markov E=    -422.6096638     t=   834879.3
Qu     207099 E=     -407.9194832092 steps=  413 RMS= 0.92019E-03 Markov E=    -422.6096638     t=   834880.4
Qu     207100 E=     -417.5005953865 steps=  395 RMS= 0.95404E-03 Markov E=    -422.6096638     t=   834881.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     207101 E=     -414.9020230109 steps=  354 RMS= 0.95669E-03 Markov E=    -422.6096638     t=   834882.4
Qu     207102 E=     -393.7115454422 steps=  429 RMS= 0.92744E-03 Markov E=    -422.6096638     t=   834883.6
Qu     207103 E=     -402.6977539551 steps=  572 RMS= 0.86587E-03 Markov E=    -422.6096638     t=   834885.4
Qu     207104 E=     -412.0555576385 steps=  441 RMS= 0.87777E-03 Markov E=    -422.6096638     t=   834886.7
Qu     207105 E=     -420.5622832642 steps=  336 RMS= 0.94673E-03 Markov E=    -422.6096638     t=   834887.6
Qu     207106 E=     -422.6096684424 steps=  314 RMS= 0.79707E-03 Markov E=    -422.6096638     t=   834888.4
Qu     207107 E=     -417.5005730127 steps=  439 RMS= 0.95594E-03 Markov E=    -422.6096684     t=   834889.6
Qu     207108 E=     -391.6166148232 steps=  403 RMS= 0.88780E-03 Markov E=    -422.6096684     t=   834890.7
Qu     207109 E=     -422.6096742898 steps=  479 RMS= 0.65601E-03 Markov E=    -422.6096684     t=   834892.1
Qu     207110 E=     -415.0154682495 steps=  318 RMS= 0.75836E-03 Markov E=    -422.6096743     t=   834893.0
Qu     207111 E=     -413.6028083805 steps=  407 RMS= 0.95183E-03 Markov E=    -422.6096743     t=   834894.1
Qu     207112 E=     -414.9020290862 steps=  449 RMS= 0.85776E-03 Markov E=    -422.6096743     t=   834895.4
Qu     207113 E=     -414.2659997679 steps=  388 RMS= 0.93944E-03 Markov E=    -422.6096743     t=   834896.4
Qu     207114 E=     -422.6096575989 steps=  281 RMS= 0.76843E-03 Markov E=    -422.6096743     t=   834897.1
Qu     207115 E=     -413.0901962561 steps=  424 RMS= 0.98789E-03 Markov E=    -422.6096576     t=   834898.3
Qu     207116 E=     -419.5602198900 steps=  373 RMS= 0.94481E-03 Markov E=    -422.6096576     t=   834899.3
Qu     207117 E=     -422.6096564377 steps=  283 RMS= 0.99359E-03 Markov E=    -422.6096576     t=   834900.0
Qu     207118 E=     -407.2194218702 steps=  659 RMS= 0.90889E-03 Markov E=    -422.6096564     t=   834902.1
Qu     207119 E=     -395.9747741395 steps=  610 RMS= 0.82164E-03 Markov E=    -422.6096564     t=   834904.1
Qu     207120 E=     -384.9765625644 steps=  475 RMS= 0.97962E-03 Markov E=    -422.6096564     t=   834905.5
Qu     207121 E=     -422.6096672884 steps=  302 RMS= 0.86272E-03 Markov E=    -422.6096564     t=   834906.2
Qu     207122 E=     -399.1511018158 steps=  482 RMS= 0.89713E-03 Markov E=    -422.6096673     t=   834907.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207123  did not converge
Qu     207123 E=   403023.5798722873 steps= 7179 RMS= 0.82069E-02 Markov E=    -422.6096673     t=   834940.3
Qu     207124 E=     -419.5602087628 steps=  386 RMS= 0.96732E-03 Markov E=    -422.6096673     t=   834941.3
Qu     207125 E=     -413.2514166223 steps=  632 RMS= 0.95151E-03 Markov E=    -422.6096673     t=   834943.4
Qu     207126 E=     -411.8540393633 steps=  491 RMS= 0.97335E-03 Markov E=    -422.6096673     t=   834944.9
Qu     207127 E=     -418.0705638236 steps=  440 RMS= 0.98772E-03 Markov E=    -422.6096673     t=   834946.2
Qu     207128 E=     -407.9998968871 steps=  499 RMS= 0.91825E-03 Markov E=    -422.6096673     t=   834947.6
Qu     207129 E=     -416.4661108587 steps=  477 RMS= 0.90192E-03 Markov E=    -422.6096673     t=   834949.0
Qu     207130 E=     -419.9153707834 steps=  293 RMS= 0.84019E-03 Markov E=    -422.6096673     t=   834949.8
Qu     207131 E=     -407.2195967353 steps=  743 RMS= 0.90530E-03 Markov E=    -422.6096673     t=   834952.3
Qu     207132 E=     -402.8314756675 steps=  459 RMS= 0.91606E-03 Markov E=    -422.6096673     t=   834953.6
Qu     207133 E=     -417.9417726609 steps=  679 RMS= 0.97295E-03 Markov E=    -422.6096673     t=   834956.0
Qu     207134 E=     -422.6096647313 steps=  314 RMS= 0.99591E-03 Markov E=    -422.6096673     t=   834956.7
Qu     207135 E=     -406.5390037758 steps=  391 RMS= 0.85627E-03 Markov E=    -422.6096647     t=   834957.8
Qu     207136 E=     -414.8989993767 steps=  361 RMS= 0.84186E-03 Markov E=    -422.6096647     t=   834958.8
Qu     207137 E=     -419.5602222486 steps=  422 RMS= 0.98762E-03 Markov E=    -422.6096647     t=   834960.0
Qu     207138 E=     -412.9581914235 steps=  444 RMS= 0.83820E-03 Markov E=    -422.6096647     t=   834961.2
Qu     207139 E=     -419.5602176059 steps=  347 RMS= 0.75921E-03 Markov E=    -422.6096647     t=   834962.2
Qu     207140 E=     -422.6096148465 steps=  275 RMS= 0.98302E-03 Markov E=    -422.6096647     t=   834962.8
Qu     207141 E=     -374.9926774924 steps=  625 RMS= 0.95494E-03 Markov E=    -422.6096148     t=   834964.8
Qu     207142 E=     -419.7728878051 steps=  489 RMS= 0.99222E-03 Markov E=    -422.6096148     t=   834966.3
Qu     207143 E=     -417.8240328336 steps=  335 RMS= 0.62553E-03 Markov E=    -419.7728878     t=   834967.2
Qu     207144 E=     -419.7728797918 steps=  297 RMS= 0.87414E-03 Markov E=    -419.7728878     t=   834967.9
Qu     207145 E=     -406.3414838105 steps=  405 RMS= 0.97294E-03 Markov E=    -419.7728798     t=   834969.1
Qu     207146 E=     -417.1186343063 steps=  384 RMS= 0.81231E-03 Markov E=    -419.7728798     t=   834970.1
Qu     207147 E=     -419.5601926321 steps=  346 RMS= 0.96726E-03 Markov E=    -419.7728798     t=   834971.0
Qu     207148 E=     -414.8990234260 steps=  364 RMS= 0.90280E-03 Markov E=    -419.7728798     t=   834972.0
Qu     207149 E=     -413.2936916116 steps=  459 RMS= 0.92009E-03 Markov E=    -419.7728798     t=   834973.3
Qu     207150 E=     -419.7728813206 steps=  352 RMS= 0.84987E-03 Markov E=    -419.7728798     t=   834974.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     207151 E=     -419.7729051889 steps=  283 RMS= 0.90089E-03 Markov E=    -419.7728813     t=   834975.0
Qu     207152 E=     -402.7898432285 steps=  818 RMS= 0.72480E-03 Markov E=    -419.7729052     t=   834977.9
Qu     207153 E=     -419.5602072206 steps=  311 RMS= 0.96342E-03 Markov E=    -419.7729052     t=   834978.7
Qu     207154 E=     -414.9020409383 steps=  426 RMS= 0.99478E-03 Markov E=    -419.5602072     t=   834979.9
Qu     207155 E=     -397.6557085199 steps=  561 RMS= 0.93267E-03 Markov E=    -419.5602072     t=   834981.7
Qu     207156 E=     -419.5602142361 steps=  334 RMS= 0.90218E-03 Markov E=    -419.5602072     t=   834982.6
Qu     207157 E=     -419.5602126788 steps=  312 RMS= 0.89775E-03 Markov E=    -419.5602142     t=   834983.4
Qu     207158 E=     -413.2514161706 steps=  459 RMS= 0.71315E-03 Markov E=    -419.5602127     t=   834984.7
Qu     207159 E=     -417.8240184624 steps=  313 RMS= 0.81477E-03 Markov E=    -419.5602127     t=   834985.5
Qu     207160 E=     -406.0409946858 steps=  782 RMS= 0.76733E-03 Markov E=    -417.8240185     t=   834988.2
Qu     207161 E=     -414.9020467492 steps=  435 RMS= 0.96744E-03 Markov E=    -417.8240185     t=   834989.5
Qu     207162 E=     -414.9020149060 steps=  338 RMS= 0.94803E-03 Markov E=    -414.9020467     t=   834990.4
Qu     207163 E=     -407.9195186673 steps=  736 RMS= 0.99320E-03 Markov E=    -414.9020149     t=   834992.9
Qu     207164 E=     -412.7196247897 steps=  523 RMS= 0.95589E-03 Markov E=    -414.9020149     t=   834994.6
Qu     207165 E=     -413.2513415964 steps=  294 RMS= 0.97461E-03 Markov E=    -414.9020149     t=   834995.3
Qu     207166 E=     -419.5602245892 steps=  372 RMS= 0.81118E-03 Markov E=    -414.9020149     t=   834996.3
Qu     207167 E=     -419.5602028774 steps=  394 RMS= 0.96566E-03 Markov E=    -419.5602246     t=   834997.4
Qu     207168 E=     -402.9642859417 steps=  446 RMS= 0.79583E-03 Markov E=    -419.5602029     t=   834998.7
Qu     207169 E=     -417.9418114880 steps=  335 RMS= 0.90865E-03 Markov E=    -419.5602029     t=   834999.6
Qu     207170 E=     -408.0625882858 steps=  592 RMS= 0.83370E-03 Markov E=    -417.9418115     t=   835001.5
Qu     207171 E=     -419.5602287184 steps=  334 RMS= 0.93845E-03 Markov E=    -417.9418115     t=   835002.4
Qu     207172 E=     -418.8555137581 steps=  330 RMS= 0.80883E-03 Markov E=    -419.5602287     t=   835003.3
Qu     207173 E=     -412.7144179268 steps=  681 RMS= 0.98092E-03 Markov E=    -418.8555138     t=   835005.6
Qu     207174 E=     -417.5328649852 steps=  317 RMS= 0.81490E-03 Markov E=    -418.8555138     t=   835006.4
Qu     207175 E=     -404.5240599036 steps=  477 RMS= 0.72693E-03 Markov E=    -418.8555138     t=   835007.8
Qu     207176 E=     -418.8555006899 steps=  348 RMS= 0.96662E-03 Markov E=    -418.8555138     t=   835008.8
Qu     207177 E=     -417.5329011907 steps=  445 RMS= 0.76529E-03 Markov E=    -418.8555007     t=   835010.0
Qu     207178 E=     -409.3415143561 steps=  469 RMS= 0.94692E-03 Markov E=    -417.5329012     t=   835011.4
Qu     207179 E=     -411.2402440961 steps=  607 RMS= 0.98036E-03 Markov E=    -417.5329012     t=   835013.4
Qu     207180 E=     -417.5328940150 steps=  314 RMS= 0.80368E-03 Markov E=    -417.5329012     t=   835014.2
Qu     207181 E=     -417.5328873044 steps=  303 RMS= 0.72421E-03 Markov E=    -417.5328940     t=   835015.0
Qu     207182 E=     -395.5781168191 steps=  478 RMS= 0.98555E-03 Markov E=    -417.5328873     t=   835016.4
Qu     207183 E=     -419.4948936121 steps=  333 RMS= 0.87963E-03 Markov E=    -417.5328873     t=   835017.3
Qu     207184 E=     -405.9413972484 steps=  374 RMS= 0.90959E-03 Markov E=    -419.4948936     t=   835018.3
Qu     207185 E=     -418.3061638965 steps=  399 RMS= 0.74166E-03 Markov E=    -419.4948936     t=   835019.4
Qu     207186 E=     -402.2682063886 steps=  657 RMS= 0.77256E-03 Markov E=    -418.3061639     t=   835021.7
Qu     207187 E=     -418.9540129516 steps=  304 RMS= 0.86808E-03 Markov E=    -418.3061639     t=   835022.4
Qu     207188 E=     -412.9432760075 steps=  397 RMS= 0.99155E-03 Markov E=    -418.9540130     t=   835023.5
Qu     207189 E=     -417.4728939289 steps=  380 RMS= 0.97368E-03 Markov E=    -418.9540130     t=   835024.5
Qu     207190 E=     -418.9540046050 steps=  293 RMS= 0.88011E-03 Markov E=    -417.4728939     t=   835025.3
Qu     207191 E=     -399.3599952519 steps=  809 RMS= 0.99545E-03 Markov E=    -418.9540046     t=   835028.2
Qu     207192 E=     -415.9757678267 steps=  442 RMS= 0.94589E-03 Markov E=    -418.9540046     t=   835029.4
Qu     207193 E=     -417.4728977142 steps=  495 RMS= 0.92448E-03 Markov E=    -418.9540046     t=   835030.9
Qu     207194 E=     -398.5395662435 steps=  695 RMS= 0.91050E-03 Markov E=    -418.9540046     t=   835033.3
Qu     207195 E=     -415.2190036942 steps=  409 RMS= 0.78082E-03 Markov E=    -418.9540046     t=   835034.4
Qu     207196 E=     -404.4473291978 steps=  787 RMS= 0.98359E-03 Markov E=    -418.9540046     t=   835037.2
Qu     207197 E=     -403.1914740052 steps=  659 RMS= 0.87746E-03 Markov E=    -418.9540046     t=   835039.4
Qu     207198 E=     -406.0879069625 steps=  456 RMS= 0.83823E-03 Markov E=    -418.9540046     t=   835040.8
Qu     207199 E=     -414.4132008578 steps=  481 RMS= 0.87992E-03 Markov E=    -418.9540046     t=   835042.2
Qu     207200 E=     -402.7133421853 steps=  479 RMS= 0.88491E-03 Markov E=    -418.9540046     t=   835043.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     207201 E=     -412.1247103355 steps=  582 RMS= 0.96738E-03 Markov E=    -418.9540046     t=   835045.6
Qu     207202 E=     -417.4729030769 steps=  550 RMS= 0.88645E-03 Markov E=    -418.9540046     t=   835047.3
Qu     207203 E=     -417.4728823071 steps=  318 RMS= 0.90606E-03 Markov E=    -418.9540046     t=   835048.1
Qu     207204 E=     -419.3274257993 steps=  348 RMS= 0.95517E-03 Markov E=    -418.9540046     t=   835049.0
Qu     207205 E=     -393.7210168517 steps=  914 RMS= 0.91899E-03 Markov E=    -419.3274258     t=   835052.4
Qu     207206 E=     -403.7545780353 steps=  360 RMS= 0.99225E-03 Markov E=    -419.3274258     t=   835053.3
Qu     207207 E=     -415.2189993466 steps=  432 RMS= 0.94084E-03 Markov E=    -419.3274258     t=   835054.6
Qu     207208 E=     -399.4332617130 steps=  496 RMS= 0.96517E-03 Markov E=    -419.3274258     t=   835056.1
Qu     207209 E=     -419.7729078790 steps=  461 RMS= 0.86706E-03 Markov E=    -419.3274258     t=   835057.5
Qu     207210 E=     -409.1284250219 steps=  513 RMS= 0.98666E-03 Markov E=    -419.7729079     t=   835059.1
Qu     207211 E=     -417.8240083899 steps=  283 RMS= 0.82127E-03 Markov E=    -419.7729079     t=   835059.8
Qu     207212 E=     -418.4955961509 steps=  374 RMS= 0.93175E-03 Markov E=    -419.7729079     t=   835060.8
Qu     207213 E=     -417.8240158079 steps=  321 RMS= 0.73952E-03 Markov E=    -419.7729079     t=   835061.7
Qu     207214 E=     -419.7729003788 steps=  332 RMS= 0.99684E-03 Markov E=    -417.8240158     t=   835062.5
Qu     207215 E=     -411.8540253432 steps=  547 RMS= 0.69162E-03 Markov E=    -419.7729004     t=   835064.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207216  did not converge
Qu     207216 E=   401909.1378803398 steps= 4486 RMS= 0.65203E-02 Markov E=    -419.7729004     t=   835084.7
Qu     207217 E=     -416.9931427676 steps=  308 RMS= 0.94467E-03 Markov E=    -419.7729004     t=   835085.5
Qu     207218 E=     -402.6905091940 steps= 1074 RMS= 0.87019E-03 Markov E=    -419.7729004     t=   835089.5
Qu     207219 E=     -416.1226442522 steps=  609 RMS= 0.94906E-03 Markov E=    -419.7729004     t=   835091.5
Qu     207220 E=     -412.0724699134 steps=  404 RMS= 0.94384E-03 Markov E=    -419.7729004     t=   835092.6
Qu     207221 E=     -419.7728894458 steps=  269 RMS= 0.98625E-03 Markov E=    -419.7729004     t=   835093.3
Qu     207222 E=     -414.8990176556 steps=  350 RMS= 0.90315E-03 Markov E=    -419.7728894     t=   835094.2
Qu     207223 E=     -417.8240215861 steps=  434 RMS= 0.89621E-03 Markov E=    -419.7728894     t=   835095.5
Qu     207224 E=     -416.2693100290 steps=  657 RMS= 0.73613E-03 Markov E=    -419.7728894     t=   835097.8
Qu     207225 E=     -420.3177697819 steps=  309 RMS= 0.81138E-03 Markov E=    -419.7728894     t=   835098.6
Qu     207226 E=     -420.3177640031 steps=  310 RMS= 0.99683E-03 Markov E=    -420.3177698     t=   835099.4
Qu     207227 E=     -404.1787828147 steps=  562 RMS= 0.85215E-03 Markov E=    -420.3177640     t=   835101.2
Qu     207228 E=     -413.2653979989 steps=  973 RMS= 0.95257E-03 Markov E=    -420.3177640     t=   835104.8
Qu     207229 E=     -419.7729078531 steps=  378 RMS= 0.74044E-03 Markov E=    -420.3177640     t=   835105.9
Qu     207230 E=     -419.5602242482 steps=  312 RMS= 0.96869E-03 Markov E=    -419.7729079     t=   835106.7
Qu     207231 E=     -419.5602202738 steps=  264 RMS= 0.92048E-03 Markov E=    -419.5602242     t=   835107.3
Qu     207232 E=     -414.9020550384 steps=  373 RMS= 0.75750E-03 Markov E=    -419.5602203     t=   835108.3
Qu     207233 E=     -418.2401185651 steps=  408 RMS= 0.98312E-03 Markov E=    -419.5602203     t=   835109.4
Qu     207234 E=     -412.1246873195 steps=  400 RMS= 0.88442E-03 Markov E=    -418.2401186     t=   835110.5
Qu     207235 E=     -412.1247074606 steps=  614 RMS= 0.96482E-03 Markov E=    -418.2401186     t=   835112.6
Qu     207236 E=     -417.7382886269 steps=  491 RMS= 0.77152E-03 Markov E=    -418.2401186     t=   835114.0
Qu     207237 E=     -404.2158331898 steps=  621 RMS= 0.74412E-03 Markov E=    -417.7382886     t=   835116.1
Qu     207238 E=     -411.7264859825 steps=  727 RMS= 0.76145E-03 Markov E=    -417.7382886     t=   835118.6
Qu     207239 E=     -416.6830971828 steps=  437 RMS= 0.74905E-03 Markov E=    -417.7382886     t=   835119.8
Qu     207240 E=     -417.4700601690 steps=  406 RMS= 0.93469E-03 Markov E=    -416.6830972     t=   835121.0
Qu     207241 E=     -412.2525588032 steps=  400 RMS= 0.92364E-03 Markov E=    -417.4700602     t=   835122.1
Qu     207242 E=     -417.4702910275 steps=  669 RMS= 0.98289E-03 Markov E=    -417.4700602     t=   835124.3
Qu     207243 E=     -417.4700580399 steps=  279 RMS= 0.87458E-03 Markov E=    -417.4702910     t=   835125.0
Qu     207244 E=     -408.3549046123 steps=  700 RMS= 0.92135E-03 Markov E=    -417.4700580     t=   835127.4
Qu     207245 E=     -404.3185442916 steps=  400 RMS= 0.95549E-03 Markov E=    -417.4700580     t=   835128.5
Qu     207246 E=     -412.9396952435 steps=  465 RMS= 0.90731E-03 Markov E=    -417.4700580     t=   835129.9
Qu     207247 E=     -407.1557926128 steps=  910 RMS= 0.63477E-03 Markov E=    -417.4700580     t=   835133.2
Qu     207248 E=     -387.0987907410 steps=  724 RMS= 0.73463E-03 Markov E=    -417.4700580     t=   835135.6
Qu     207249 E=     -417.4700728597 steps=  276 RMS= 0.95660E-03 Markov E=    -417.4700580     t=   835136.3
Qu     207250 E=     -401.6786010819 steps=  718 RMS= 0.94298E-03 Markov E=    -417.4700729     t=   835138.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     207251 E=     -400.1248899418 steps=  631 RMS= 0.91950E-03 Markov E=    -417.4700729     t=   835140.9
Qu     207252 E=     -417.4700708012 steps=  312 RMS= 0.85161E-03 Markov E=    -417.4700729     t=   835141.7
Qu     207253 E=     -417.4700787952 steps=  365 RMS= 0.83270E-03 Markov E=    -417.4700708     t=   835142.6
Qu     207254 E=     -413.9199064923 steps=  322 RMS= 0.94303E-03 Markov E=    -417.4700788     t=   835143.5
Qu     207255 E=     -417.4700668659 steps=  379 RMS= 0.92953E-03 Markov E=    -417.4700788     t=   835144.5
Qu     207256 E=     -408.4959580465 steps=  520 RMS= 0.92571E-03 Markov E=    -417.4700669     t=   835146.1
Qu     207257 E=     -417.4700478733 steps=  297 RMS= 0.84273E-03 Markov E=    -417.4700669     t=   835146.8
Qu     207258 E=     -406.4608465981 steps=  390 RMS= 0.91352E-03 Markov E=    -417.4700479     t=   835147.9
Qu     207259 E=     -417.4700647556 steps=  270 RMS= 0.99787E-03 Markov E=    -417.4700479     t=   835148.6
Qu     207260 E=     -406.0539535748 steps=  435 RMS= 0.88548E-03 Markov E=    -417.4700648     t=   835149.8
Qu     207261 E=     -417.4700708798 steps=  310 RMS= 0.78884E-03 Markov E=    -417.4700648     t=   835150.6
Qu     207262 E=     -410.7640919257 steps=  369 RMS= 0.86977E-03 Markov E=    -417.4700709     t=   835151.5
Qu     207263 E=     -417.4700711071 steps=  361 RMS= 0.87425E-03 Markov E=    -417.4700709     t=   835152.5
Qu     207264 E=     -413.9024789251 steps=  436 RMS= 0.91123E-03 Markov E=    -417.4700711     t=   835153.8
Qu     207265 E=     -398.1891229281 steps=  673 RMS= 0.99504E-03 Markov E=    -417.4700711     t=   835156.0
Qu     207266 E=     -393.3769366423 steps=  434 RMS= 0.90919E-03 Markov E=    -417.4700711     t=   835157.2
Qu     207267 E=     -417.4700728530 steps=  639 RMS= 0.95174E-03 Markov E=    -417.4700711     t=   835159.3
Qu     207268 E=     -413.9199197200 steps=  319 RMS= 0.92449E-03 Markov E=    -417.4700729     t=   835160.1
Qu     207269 E=     -410.6369585517 steps=  324 RMS= 0.75949E-03 Markov E=    -417.4700729     t=   835160.9
Qu     207270 E=     -406.8171998755 steps=  925 RMS= 0.82061E-03 Markov E=    -417.4700729     t=   835164.3
Qu     207271 E=     -400.6251298320 steps=  461 RMS= 0.81123E-03 Markov E=    -417.4700729     t=   835165.6
Qu     207272 E=     -409.3150961343 steps=  681 RMS= 0.76187E-03 Markov E=    -417.4700729     t=   835167.9
Qu     207273 E=     -409.4467202055 steps=  590 RMS= 0.87414E-03 Markov E=    -417.4700729     t=   835169.8
Qu     207274 E=     -414.2123909869 steps=  364 RMS= 0.81895E-03 Markov E=    -417.4700729     t=   835170.8
Qu     207275 E=     -417.4700594083 steps=  364 RMS= 0.97323E-03 Markov E=    -417.4700729     t=   835171.7
Qu     207276 E=     -416.7057860024 steps=  308 RMS= 0.92694E-03 Markov E=    -417.4700594     t=   835172.5
Qu     207277 E=     -416.6285672521 steps=  475 RMS= 0.83435E-03 Markov E=    -416.7057860     t=   835173.9
Qu     207278 E=     -416.6078687287 steps=  438 RMS= 0.87069E-03 Markov E=    -416.6285673     t=   835175.1
Qu     207279 E=     -416.6078542514 steps=  276 RMS= 0.85949E-03 Markov E=    -416.6078687     t=   835175.8
Qu     207280 E=     -406.0539771888 steps=  438 RMS= 0.86339E-03 Markov E=    -416.6078543     t=   835177.0
Qu     207281 E=     -416.6285529624 steps=  283 RMS= 0.93165E-03 Markov E=    -416.6078543     t=   835177.7
Qu     207282 E=     -400.8248720973 steps=  721 RMS= 0.90048E-03 Markov E=    -416.6285530     t=   835180.2
Qu     207283 E=     -416.6078795238 steps=  406 RMS= 0.95592E-03 Markov E=    -416.6285530     t=   835181.3
Qu     207284 E=     -410.0839260796 steps=  627 RMS= 0.95066E-03 Markov E=    -416.6078795     t=   835183.4
Qu     207285 E=     -416.6285689605 steps=  324 RMS= 0.94302E-03 Markov E=    -416.6078795     t=   835184.2
Qu     207286 E=     -403.1277379734 steps=  796 RMS= 0.65605E-03 Markov E=    -416.6285690     t=   835186.9
Qu     207287 E=     -407.5463610661 steps=  471 RMS= 0.97414E-03 Markov E=    -416.6285690     t=   835188.3
Qu     207288 E=     -416.7058025094 steps=  324 RMS= 0.89504E-03 Markov E=    -416.6285690     t=   835189.1
Qu     207289 E=     -382.8971316902 steps=  863 RMS= 0.81943E-03 Markov E=    -416.7058025     t=   835192.1
Qu     207290 E=     -411.5086426887 steps=  512 RMS= 0.80297E-03 Markov E=    -416.7058025     t=   835193.7
Qu     207291 E=     -408.0197957558 steps=  649 RMS= 0.98664E-03 Markov E=    -416.7058025     t=   835195.8
Qu     207292 E=     -399.6745594802 steps=  465 RMS= 0.88920E-03 Markov E=    -416.7058025     t=   835197.1
Qu     207293 E=     -405.8561599272 steps=  450 RMS= 0.89557E-03 Markov E=    -416.7058025     t=   835198.4
Qu     207294 E=     -416.6086207277 steps=  668 RMS= 0.97345E-03 Markov E=    -416.7058025     t=   835200.7
Qu     207295 E=     -416.7058027953 steps=  449 RMS= 0.82259E-03 Markov E=    -416.6086207     t=   835202.0
Qu     207296 E=     -416.7058160027 steps=  326 RMS= 0.92608E-03 Markov E=    -416.7058028     t=   835202.8
Qu     207297 E=     -416.6285715624 steps=  364 RMS= 0.99157E-03 Markov E=    -416.7058160     t=   835203.7
Qu     207298 E=     -413.3765397287 steps=  727 RMS= 0.94557E-03 Markov E=    -416.6285716     t=   835206.3
Qu     207299 E=     -404.9024970231 steps=  388 RMS= 0.88705E-03 Markov E=    -416.6285716     t=   835207.3
Qu     207300 E=     -416.6285474039 steps=  329 RMS= 0.85948E-03 Markov E=    -416.6285716     t=   835208.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     207301 E=     -402.2621928868 steps=  415 RMS= 0.86300E-03 Markov E=    -416.6285474     t=   835209.3
Qu     207302 E=     -405.4077300980 steps=  654 RMS= 0.96586E-03 Markov E=    -416.6285474     t=   835211.5
Qu     207303 E=     -404.0765794522 steps=  533 RMS= 0.88296E-03 Markov E=    -416.6285474     t=   835213.1
Qu     207304 E=     -412.8022600175 steps=  360 RMS= 0.97106E-03 Markov E=    -416.6285474     t=   835214.0
Qu     207305 E=     -407.0334144643 steps=  413 RMS= 0.94475E-03 Markov E=    -416.6285474     t=   835215.2
Qu     207306 E=     -417.4700775623 steps=  464 RMS= 0.92837E-03 Markov E=    -416.6285474     t=   835216.5
Qu     207307 E=     -403.6896995674 steps=  684 RMS= 0.99074E-03 Markov E=    -417.4700776     t=   835218.8
Qu     207308 E=     -417.0007815748 steps=  402 RMS= 0.96840E-03 Markov E=    -417.4700776     t=   835219.9
Qu     207309 E=     -408.4959301485 steps=  486 RMS= 0.96509E-03 Markov E=    -417.0007816     t=   835221.4
Qu     207310 E=     -408.4699668581 steps=  621 RMS= 0.97564E-03 Markov E=    -417.0007816     t=   835223.4
Qu     207311 E=     -414.5149621127 steps=  615 RMS= 0.58559E-03 Markov E=    -417.0007816     t=   835225.4
Qu     207312 E=     -398.8151651058 steps=  453 RMS= 0.91119E-03 Markov E=    -417.0007816     t=   835226.7
Qu     207313 E=     -417.0007875912 steps=  361 RMS= 0.82703E-03 Markov E=    -417.0007816     t=   835227.7
Qu     207314 E=     -417.3269602130 steps=  360 RMS= 0.96246E-03 Markov E=    -417.0007876     t=   835228.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207315  did not converge
Qu     207315 E=  1164252.6448025750 steps= 7770 RMS= 0.91731E-02 Markov E=    -417.3269602     t=   835263.3
Qu     207316 E=     -406.1690249664 steps=  436 RMS= 0.85687E-03 Markov E=    -417.3269602     t=   835264.5
Qu     207317 E=     -408.5005296335 steps=  557 RMS= 0.97906E-03 Markov E=    -417.3269602     t=   835266.3
Qu     207318 E=     -411.0380060773 steps=  445 RMS= 0.95807E-03 Markov E=    -417.3269602     t=   835267.5
Qu     207319 E=     -407.9041347522 steps=  516 RMS= 0.93247E-03 Markov E=    -417.3269602     t=   835269.1
Qu     207320 E=     -417.3269630794 steps=  308 RMS= 0.93146E-03 Markov E=    -417.3269602     t=   835269.9
Qu     207321 E=     -417.3269616896 steps=  255 RMS= 0.95087E-03 Markov E=    -417.3269631     t=   835270.5
Qu     207322 E=     -406.0144083494 steps=  544 RMS= 0.98457E-03 Markov E=    -417.3269617     t=   835272.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207323  did not converge
Qu     207323 E=   406633.1203909265 steps= 7126 RMS= 0.17949E-01 Markov E=    -417.3269617     t=   835304.5
Qu     207324 E=     -408.5007087849 steps=  842 RMS= 0.94605E-03 Markov E=    -417.3269617     t=   835307.5
Qu     207325 E=     -398.4583188736 steps=  433 RMS= 0.86146E-03 Markov E=    -417.3269617     t=   835308.7
Qu     207326 E=     -413.6348959523 steps=  397 RMS= 0.83705E-03 Markov E=    -417.3269617     t=   835309.8
Qu     207327 E=     -384.0154027122 steps=  934 RMS= 0.94606E-03 Markov E=    -417.3269617     t=   835313.0
Qu     207328 E=     -408.5432399090 steps=  495 RMS= 0.90770E-03 Markov E=    -417.3269617     t=   835314.5
Qu     207329 E=     -406.4074430743 steps=  645 RMS= 0.79021E-03 Markov E=    -417.3269617     t=   835316.6
Qu     207330 E=     -413.8124776556 steps=  339 RMS= 0.84091E-03 Markov E=    -417.3269617     t=   835317.5
Qu     207331 E=     -417.0008062840 steps=  737 RMS= 0.67924E-03 Markov E=    -417.3269617     t=   835320.0
Qu     207332 E=     -412.3953980920 steps=  403 RMS= 0.98399E-03 Markov E=    -417.3269617     t=   835321.1
Qu     207333 E=     -413.7403552897 steps=  401 RMS= 0.96091E-03 Markov E=    -417.3269617     t=   835322.2
Qu     207334 E=     -417.0007714626 steps=  390 RMS= 0.91308E-03 Markov E=    -417.3269617     t=   835323.3
Qu     207335 E=     -417.3269594421 steps=  347 RMS= 0.85643E-03 Markov E=    -417.0007715     t=   835324.2
Qu     207336 E=     -417.0007829536 steps=  397 RMS= 0.98126E-03 Markov E=    -417.3269594     t=   835325.3
Qu     207337 E=     -406.4767055691 steps=  501 RMS= 0.98799E-03 Markov E=    -417.0007830     t=   835326.7
Qu     207338 E=     -417.0008001234 steps=  378 RMS= 0.86108E-03 Markov E=    -417.0007830     t=   835327.7
Qu     207339 E=     -417.3269561477 steps=  338 RMS= 0.99136E-03 Markov E=    -417.0008001     t=   835328.6
Qu     207340 E=     -416.9353946853 steps=  332 RMS= 0.75872E-03 Markov E=    -417.3269561     t=   835329.4
Qu     207341 E=     -416.4484537845 steps=  505 RMS= 0.99360E-03 Markov E=    -416.9353947     t=   835330.9
Qu     207342 E=     -412.8685051164 steps=  662 RMS= 0.93469E-03 Markov E=    -416.4484538     t=   835333.2
Qu     207343 E=     -410.5071655795 steps=  442 RMS= 0.86974E-03 Markov E=    -416.4484538     t=   835334.4
Qu     207344 E=     -412.8537984124 steps=  581 RMS= 0.93532E-03 Markov E=    -416.4484538     t=   835336.3
Qu     207345 E=     -416.4484539483 steps=  313 RMS= 0.91723E-03 Markov E=    -416.4484538     t=   835337.1
Qu     207346 E=     -408.5004744208 steps=  711 RMS= 0.90341E-03 Markov E=    -416.4484539     t=   835339.5
Qu     207347 E=     -405.9025052693 steps=  700 RMS= 0.98038E-03 Markov E=    -416.4484539     t=   835341.8
Qu     207348 E=     -405.3014640298 steps=  635 RMS= 0.90449E-03 Markov E=    -416.4484539     t=   835343.9
Qu     207349 E=     -414.0768308225 steps=  452 RMS= 0.95651E-03 Markov E=    -416.4484539     t=   835345.2
Qu     207350 E=     -398.1881682314 steps=  566 RMS= 0.92901E-03 Markov E=    -416.4484539     t=   835347.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     207351 E=     -398.7279512669 steps=  495 RMS= 0.78304E-03 Markov E=    -416.4484539     t=   835348.6
Qu     207352 E=     -408.4715887763 steps=  447 RMS= 0.96888E-03 Markov E=    -416.4484539     t=   835349.8
Qu     207353 E=     -404.3704924354 steps=  487 RMS= 0.97372E-03 Markov E=    -416.4484539     t=   835351.3
Qu     207354 E=     -412.4854871731 steps=  733 RMS= 0.91835E-03 Markov E=    -416.4484539     t=   835353.9
Qu     207355 E=     -413.1154855759 steps=  676 RMS= 0.97996E-03 Markov E=    -416.4484539     t=   835356.1
Qu     207356 E=     -402.2389779102 steps=  514 RMS= 0.94168E-03 Markov E=    -416.4484539     t=   835357.6
Qu     207357 E=     -412.8684888714 steps=  701 RMS= 0.83573E-03 Markov E=    -416.4484539     t=   835360.0
Qu     207358 E=     -407.9039581610 steps=  414 RMS= 0.90421E-03 Markov E=    -416.4484539     t=   835361.2
Qu     207359 E=     -416.4484284701 steps=  331 RMS= 0.85740E-03 Markov E=    -416.4484539     t=   835362.0
Qu     207360 E=     -414.3281892236 steps=  492 RMS= 0.83712E-03 Markov E=    -416.4484285     t=   835363.5
Qu     207361 E=     -411.0380065041 steps=  421 RMS= 0.98898E-03 Markov E=    -416.4484285     t=   835364.7
Qu     207362 E=     -411.0380068861 steps=  382 RMS= 0.76370E-03 Markov E=    -416.4484285     t=   835365.7
Qu     207363 E=     -413.4857385759 steps=  636 RMS= 0.86894E-03 Markov E=    -416.4484285     t=   835367.8
Qu     207364 E=     -408.7638217637 steps=  504 RMS= 0.84658E-03 Markov E=    -416.4484285     t=   835369.3
Qu     207365 E=     -414.1833791521 steps=  412 RMS= 0.71203E-03 Markov E=    -416.4484285     t=   835370.5
Qu     207366 E=     -407.9041228223 steps=  645 RMS= 0.96260E-03 Markov E=    -416.4484285     t=   835372.6
Qu     207367 E=     -412.4855105634 steps=  741 RMS= 0.84804E-03 Markov E=    -416.4484285     t=   835375.2
Qu     207368 E=     -408.5005072160 steps=  708 RMS= 0.84668E-03 Markov E=    -416.4484285     t=   835377.6
Qu     207369 E=     -412.8684919010 steps=  855 RMS= 0.86001E-03 Markov E=    -416.4484285     t=   835380.7
Qu     207370 E=     -406.3041919337 steps=  494 RMS= 0.92149E-03 Markov E=    -416.4484285     t=   835382.1
Qu     207371 E=     -416.4484555021 steps=  390 RMS= 0.84019E-03 Markov E=    -416.4484285     t=   835383.2
Qu     207372 E=     -416.9353972532 steps=  452 RMS= 0.99503E-03 Markov E=    -416.4484555     t=   835384.5
Qu     207373 E=     -398.5747060418 steps=  506 RMS= 0.76813E-03 Markov E=    -416.9353973     t=   835386.0
Qu     207374 E=     -412.9712353658 steps=  815 RMS= 0.72537E-03 Markov E=    -416.9353973     t=   835388.9
Qu     207375 E=     -409.0949412147 steps=  626 RMS= 0.85682E-03 Markov E=    -416.9353973     t=   835390.9
Qu     207376 E=     -416.5349070789 steps=  431 RMS= 0.93575E-03 Markov E=    -416.9353973     t=   835392.1
Qu     207377 E=     -413.4857356567 steps=  643 RMS= 0.92450E-03 Markov E=    -416.9353973     t=   835394.3
Qu     207378 E=     -415.1941933523 steps=  493 RMS= 0.95669E-03 Markov E=    -416.9353973     t=   835395.7
Qu     207379 E=     -409.0949545567 steps=  704 RMS= 0.82527E-03 Markov E=    -416.9353973     t=   835398.1
Qu     207380 E=     -413.4857377186 steps=  466 RMS= 0.81753E-03 Markov E=    -416.9353973     t=   835399.5
Qu     207381 E=     -407.4969064289 steps=  355 RMS= 0.83308E-03 Markov E=    -416.9353973     t=   835400.4
Qu     207382 E=     -416.9353792508 steps=  359 RMS= 0.97144E-03 Markov E=    -416.9353973     t=   835401.4
Qu     207383 E=     -415.1792779632 steps=  363 RMS= 0.89833E-03 Markov E=    -416.9353793     t=   835402.3
Qu     207384 E=     -411.0379982628 steps=  354 RMS= 0.74822E-03 Markov E=    -416.9353793     t=   835403.2
Qu     207385 E=     -409.0959240796 steps=  699 RMS= 0.86994E-03 Markov E=    -416.9353793     t=   835405.6
Qu     207386 E=     -412.8684983067 steps=  705 RMS= 0.84467E-03 Markov E=    -416.9353793     t=   835408.0
Qu     207387 E=     -405.9369423816 steps=  568 RMS= 0.74305E-03 Markov E=    -416.9353793     t=   835409.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207388  did not converge
Qu     207388 E=   406023.8218949972 steps= 4639 RMS= 0.48859E-01 Markov E=    -416.9353793     t=   835430.6
Qu     207389 E=     -412.4855123959 steps=  816 RMS= 0.83502E-03 Markov E=    -416.9353793     t=   835433.5
Qu     207390 E=     -405.1325520206 steps=  398 RMS= 0.99175E-03 Markov E=    -416.9353793     t=   835434.5
Qu     207391 E=     -416.9353640021 steps=  303 RMS= 0.99947E-03 Markov E=    -416.9353793     t=   835435.3
Qu     207392 E=     -413.2382081305 steps=  502 RMS= 0.84767E-03 Markov E=    -416.9353640     t=   835436.8
Qu     207393 E=     -416.9353909289 steps=  287 RMS= 0.94886E-03 Markov E=    -416.9353640     t=   835437.5
Qu     207394 E=     -411.0380084544 steps=  400 RMS= 0.72137E-03 Markov E=    -416.9353909     t=   835438.6
Qu     207395 E=     -406.9884138179 steps=  509 RMS= 0.94872E-03 Markov E=    -416.9353909     t=   835440.2
Qu     207396 E=     -416.9353700620 steps=  318 RMS= 0.89900E-03 Markov E=    -416.9353909     t=   835441.0
Qu     207397 E=     -410.2606155654 steps=  837 RMS= 0.70174E-03 Markov E=    -416.9353701     t=   835444.0
Qu     207398 E=     -416.4698910522 steps=  349 RMS= 0.75270E-03 Markov E=    -416.9353701     t=   835444.9
Qu     207399 E=     -416.4698735986 steps=  264 RMS= 0.97115E-03 Markov E=    -416.4698911     t=   835445.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207400  did not converge
Qu     207400 E=   557942.9268779798 steps= 7206 RMS= 0.60414E-02 Markov E=    -416.4698736     t=   835476.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     207401 E=     -409.0949359230 steps=  621 RMS= 0.91122E-03 Markov E=    -416.4698736     t=   835478.6
Qu     207402 E=     -394.9589343275 steps=  434 RMS= 0.87761E-03 Markov E=    -416.4698736     t=   835479.8
Qu     207403 E=     -413.8246277103 steps=  532 RMS= 0.84935E-03 Markov E=    -416.4698736     t=   835481.5
Qu     207404 E=     -402.5999267985 steps=  667 RMS= 0.85812E-03 Markov E=    -416.4698736     t=   835483.7
Qu     207405 E=     -399.1916838481 steps=  640 RMS= 0.71409E-03 Markov E=    -416.4698736     t=   835485.7
Qu     207406 E=     -416.4698830416 steps=  277 RMS= 0.96459E-03 Markov E=    -416.4698736     t=   835486.4
Qu     207407 E=     -408.4959860607 steps=  675 RMS= 0.77688E-03 Markov E=    -416.4698830     t=   835488.7
Qu     207408 E=     -412.0418472500 steps=  464 RMS= 0.75301E-03 Markov E=    -416.4698830     t=   835490.1
Qu     207409 E=     -414.6672315129 steps=  412 RMS= 0.88927E-03 Markov E=    -416.4698830     t=   835491.2
Qu     207410 E=     -416.4698726677 steps=  258 RMS= 0.86272E-03 Markov E=    -416.4698830     t=   835491.8
Qu     207411 E=     -415.7460118812 steps=  359 RMS= 0.94047E-03 Markov E=    -416.4698727     t=   835492.8
Qu     207412 E=     -416.4484469886 steps=  287 RMS= 0.98998E-03 Markov E=    -416.4698727     t=   835493.5
Qu     207413 E=     -408.5003674821 steps=  662 RMS= 0.95650E-03 Markov E=    -416.4484470     t=   835495.7
Qu     207414 E=     -416.4484547617 steps=  394 RMS= 0.83549E-03 Markov E=    -416.4484470     t=   835496.8
Qu     207415 E=     -408.4959588458 steps=  487 RMS= 0.83942E-03 Markov E=    -416.4484548     t=   835498.3
Qu     207416 E=     -417.0008114483 steps=  667 RMS= 0.89477E-03 Markov E=    -416.4484548     t=   835500.5
Qu     207417 E=     -417.0008080198 steps=  483 RMS= 0.81935E-03 Markov E=    -417.0008114     t=   835502.0
Qu     207418 E=     -417.3269686647 steps=  410 RMS= 0.70969E-03 Markov E=    -417.0008080     t=   835503.1
Qu     207419 E=     -417.3269526431 steps=  327 RMS= 0.95918E-03 Markov E=    -417.3269687     t=   835504.0
Qu     207420 E=     -407.9153389007 steps=  835 RMS= 0.97206E-03 Markov E=    -417.3269526     t=   835506.9
Qu     207421 E=     -407.0943015897 steps=  397 RMS= 0.96599E-03 Markov E=    -417.3269526     t=   835508.0
Qu     207422 E=     -402.0791434459 steps=  427 RMS= 0.77965E-03 Markov E=    -417.3269526     t=   835509.2
Qu     207423 E=     -416.7871760892 steps=  415 RMS= 0.80787E-03 Markov E=    -417.3269526     t=   835510.4
Qu     207424 E=     -416.6491530662 steps=  466 RMS= 0.94095E-03 Markov E=    -416.7871761     t=   835511.8
Qu     207425 E=     -397.5083300184 steps=  694 RMS= 0.80732E-03 Markov E=    -416.6491531     t=   835514.1
Qu     207426 E=     -414.3059010917 steps=  349 RMS= 0.97642E-03 Markov E=    -416.6491531     t=   835515.0
Qu     207427 E=     -414.1799552743 steps=  429 RMS= 0.96193E-03 Markov E=    -414.3059011     t=   835516.2
Qu     207428 E=     -409.3458187224 steps=  576 RMS= 0.79900E-03 Markov E=    -414.1799553     t=   835518.1
Qu     207429 E=     -397.0100902548 steps=  457 RMS= 0.82663E-03 Markov E=    -414.1799553     t=   835519.4
Qu     207430 E=     -414.1798974960 steps=  319 RMS= 0.93495E-03 Markov E=    -414.1799553     t=   835520.2
Qu     207431 E=     -414.1799666782 steps=  366 RMS= 0.99954E-03 Markov E=    -414.1798975     t=   835521.2
Qu     207432 E=     -389.6386958160 steps=  810 RMS= 0.88696E-03 Markov E=    -414.1799667     t=   835524.1
Qu     207433 E=     -414.1799108676 steps=  417 RMS= 0.89580E-03 Markov E=    -414.1799667     t=   835525.3
Qu     207434 E=     -414.9779796479 steps=  350 RMS= 0.83781E-03 Markov E=    -414.1799109     t=   835526.2
Qu     207435 E=     -411.6401740837 steps=  407 RMS= 0.97358E-03 Markov E=    -414.9779796     t=   835527.3
Qu     207436 E=     -414.9779722029 steps=  324 RMS= 0.90168E-03 Markov E=    -414.9779796     t=   835528.2
Qu     207437 E=     -414.9779682453 steps=  360 RMS= 0.90273E-03 Markov E=    -414.9779722     t=   835529.1
Qu     207438 E=     -394.6775917766 steps=  601 RMS= 0.84435E-03 Markov E=    -414.9779682     t=   835531.0
Qu     207439 E=     -407.5411216053 steps=  786 RMS= 0.91042E-03 Markov E=    -414.9779682     t=   835533.9
Qu     207440 E=     -414.9779786497 steps=  383 RMS= 0.85877E-03 Markov E=    -414.9779682     t=   835534.9
Qu     207441 E=     -414.9779749603 steps=  417 RMS= 0.68968E-03 Markov E=    -414.9779786     t=   835536.1
Qu     207442 E=     -414.1799484787 steps=  399 RMS= 0.93441E-03 Markov E=    -414.9779750     t=   835537.2
Qu     207443 E=     -414.1799525504 steps=  302 RMS= 0.91541E-03 Markov E=    -414.9779750     t=   835538.0
Qu     207444 E=     -399.6847305355 steps=  847 RMS= 0.96562E-03 Markov E=    -414.1799526     t=   835541.1
Qu     207445 E=     -410.3161086476 steps=  474 RMS= 0.94069E-03 Markov E=    -414.1799526     t=   835542.5
Qu     207446 E=     -414.1814421112 steps=  466 RMS= 0.81776E-03 Markov E=    -414.1799526     t=   835543.9
Qu     207447 E=     -414.1799582766 steps=  334 RMS= 0.83381E-03 Markov E=    -414.1814421     t=   835544.7
Qu     207448 E=     -414.1799690577 steps=  363 RMS= 0.78856E-03 Markov E=    -414.1799583     t=   835545.7
Qu     207449 E=     -410.3161107593 steps=  485 RMS= 0.97834E-03 Markov E=    -414.1799691     t=   835547.2
Qu     207450 E=     -414.1799239738 steps=  352 RMS= 0.92137E-03 Markov E=    -414.1799691     t=   835548.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     207451 E=     -396.7788228900 steps=  524 RMS= 0.95820E-03 Markov E=    -414.1799240     t=   835549.7
Qu     207452 E=     -414.1799474231 steps=  334 RMS= 0.94146E-03 Markov E=    -414.1799240     t=   835550.6
Qu     207453 E=     -414.9779900877 steps=  353 RMS= 0.83228E-03 Markov E=    -414.1799474     t=   835551.5
Qu     207454 E=     -414.9779585731 steps=  313 RMS= 0.87800E-03 Markov E=    -414.9779901     t=   835552.3
Qu     207455 E=     -410.3057684794 steps=  457 RMS= 0.94371E-03 Markov E=    -414.9779586     t=   835553.7
Qu     207456 E=     -414.9779844220 steps=  456 RMS= 0.97434E-03 Markov E=    -414.9779586     t=   835555.0
Qu     207457 E=     -414.9779379905 steps=  323 RMS= 0.90740E-03 Markov E=    -414.9779844     t=   835555.8
Qu     207458 E=     -384.7191411466 steps=  884 RMS= 0.58781E-03 Markov E=    -414.9779380     t=   835558.9
Qu     207459 E=     -414.9779917147 steps=  346 RMS= 0.68086E-03 Markov E=    -414.9779380     t=   835559.8
Qu     207460 E=     -414.9779867260 steps=  334 RMS= 0.89918E-03 Markov E=    -414.9779917     t=   835560.7
Qu     207461 E=     -398.7471388494 steps=  626 RMS= 0.90271E-03 Markov E=    -414.9779867     t=   835562.8
Qu     207462 E=     -412.8187678543 steps=  464 RMS= 0.95219E-03 Markov E=    -414.9779867     t=   835564.2
Qu     207463 E=     -414.1799141985 steps=  344 RMS= 0.85276E-03 Markov E=    -414.9779867     t=   835565.0
Qu     207464 E=     -397.0100956745 steps=  495 RMS= 0.91721E-03 Markov E=    -414.9779867     t=   835566.5
Qu     207465 E=     -409.7918683094 steps=  723 RMS= 0.91850E-03 Markov E=    -414.9779867     t=   835569.0
Qu     207466 E=     -414.9779920134 steps=  413 RMS= 0.97989E-03 Markov E=    -414.9779867     t=   835570.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207467  did not converge
Qu     207467 E=   414851.8498175179 steps= 6406 RMS= 0.70499E-02 Markov E=    -414.9779920     t=   835599.5
Qu     207468 E=     -399.2404584467 steps=  499 RMS= 0.80822E-03 Markov E=    -414.9779920     t=   835601.0
Qu     207469 E=     -414.9779625005 steps=  358 RMS= 0.94339E-03 Markov E=    -414.9779920     t=   835602.0
Qu     207470 E=     -402.1512191846 steps=  698 RMS= 0.92513E-03 Markov E=    -414.9779625     t=   835604.3
Qu     207471 E=     -410.7473299334 steps=  422 RMS= 0.85225E-03 Markov E=    -414.9779625     t=   835605.5
Qu     207472 E=     -416.6491506229 steps=  430 RMS= 0.91576E-03 Markov E=    -414.9779625     t=   835606.7
Qu     207473 E=     -414.1799606787 steps=  598 RMS= 0.94308E-03 Markov E=    -416.6491506     t=   835608.7
Qu     207474 E=     -402.7138372398 steps=  527 RMS= 0.88069E-03 Markov E=    -416.6491506     t=   835610.3
Qu     207475 E=     -422.5718218163 steps=  456 RMS= 0.98499E-03 Markov E=    -416.6491506     t=   835611.7
WARNING - Quench  207476  did not converge
Qu     207476 E=  2583704.5910822760 steps=10000 RMS=  4.0154     Markov E=    -422.5718218     t=   835657.8
Qu     207477 E=     -416.3953494671 steps=  334 RMS= 0.87434E-03 Markov E=    -422.5718218     t=   835658.7
Qu     207478 E=     -415.1219996587 steps=  577 RMS= 0.80782E-03 Markov E=    -422.5718218     t=   835660.6
Qu     207479 E=     -413.9779204939 steps=  361 RMS= 0.56799E-03 Markov E=    -422.5718218     t=   835661.5
Qu     207480 E=     -416.6420645032 steps=  467 RMS= 0.95702E-03 Markov E=    -422.5718218     t=   835662.9
Qu     207481 E=     -412.5834892512 steps=  668 RMS= 0.94664E-03 Markov E=    -422.5718218     t=   835665.2
Qu     207482 E=     -413.9779085983 steps=  341 RMS= 0.76210E-03 Markov E=    -422.5718218     t=   835666.1
Qu     207483 E=     -407.9481287512 steps=  662 RMS= 0.80134E-03 Markov E=    -422.5718218     t=   835668.4
Qu     207484 E=     -422.5718253581 steps=  273 RMS= 0.97885E-03 Markov E=    -422.5718218     t=   835669.0
Qu     207485 E=     -416.3952946298 steps=  253 RMS= 0.99327E-03 Markov E=    -422.5718254     t=   835669.6
Qu     207486 E=     -417.7418163282 steps=  325 RMS= 0.91688E-03 Markov E=    -422.5718254     t=   835670.5
Qu     207487 E=     -413.9779086584 steps=  437 RMS= 0.97795E-03 Markov E=    -422.5718254     t=   835671.7
Qu     207488 E=     -422.5718277449 steps=  318 RMS= 0.98695E-03 Markov E=    -422.5718254     t=   835672.6
Qu     207489 E=     -407.1942298346 steps=  385 RMS= 0.94616E-03 Markov E=    -422.5718277     t=   835673.6
Qu     207490 E=     -413.9779217461 steps=  473 RMS= 0.63851E-03 Markov E=    -422.5718277     t=   835675.0
Qu     207491 E=     -413.9779059417 steps=  343 RMS= 0.97889E-03 Markov E=    -422.5718277     t=   835675.9
Qu     207492 E=     -424.0967211089 steps=  263 RMS= 0.65570E-03 Markov E=    -422.5718277     t=   835676.5
Qu     207493 E=     -416.8545902557 steps=  464 RMS= 0.92630E-03 Markov E=    -424.0967211     t=   835677.9
Qu     207494 E=     -415.8802353314 steps=  311 RMS= 0.91363E-03 Markov E=    -424.0967211     t=   835678.7
Qu     207495 E=     -414.1601545985 steps=  437 RMS= 0.81682E-03 Markov E=    -424.0967211     t=   835680.0
Qu     207496 E=     -415.4612836844 steps=  387 RMS= 0.90790E-03 Markov E=    -424.0967211     t=   835681.0
Qu     207497 E=     -414.1601508920 steps=  377 RMS= 0.87020E-03 Markov E=    -424.0967211     t=   835682.0
Qu     207498 E=     -415.3460694759 steps=  432 RMS= 0.80394E-03 Markov E=    -424.0967211     t=   835683.3
Qu     207499 E=     -424.0967177263 steps=  307 RMS= 0.97426E-03 Markov E=    -424.0967211     t=   835684.1
Qu     207500 E=     -414.4131728226 steps=  423 RMS= 0.66426E-03 Markov E=    -424.0967177     t=   835685.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     207501 E=     -414.1601515107 steps=  401 RMS= 0.88413E-03 Markov E=    -424.0967177     t=   835686.4
Qu     207502 E=     -412.4861418383 steps=  319 RMS= 0.77065E-03 Markov E=    -424.0967177     t=   835687.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207503  did not converge
Qu     207503 E=  1004230.5199918800 steps= 3738 RMS= 0.33607E-01 Markov E=    -424.0967177     t=   835704.2
Qu     207504 E=     -408.2369806539 steps=  487 RMS= 0.94296E-03 Markov E=    -424.0967177     t=   835705.6
Qu     207505 E=     -413.0118358004 steps=  425 RMS= 0.99025E-03 Markov E=    -424.0967177     t=   835706.8
Qu     207506 E=     -414.1601535153 steps=  678 RMS= 0.83243E-03 Markov E=    -424.0967177     t=   835709.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207507  did not converge
Qu     207507 E=   419742.0200429858 steps= 4236 RMS= 0.66665E-02 Markov E=    -424.0967177     t=   835728.1
Qu     207508 E=     -424.0967191869 steps=  394 RMS= 0.98356E-03 Markov E=    -424.0967177     t=   835729.1
Qu     207509 E=     -399.3024998851 steps=  579 RMS= 0.89468E-03 Markov E=    -424.0967192     t=   835730.9
Qu     207510 E=     -424.0966897084 steps=  242 RMS= 0.92181E-03 Markov E=    -424.0967192     t=   835731.5
Qu     207511 E=     -416.9629807215 steps=  384 RMS= 0.99825E-03 Markov E=    -424.0966897     t=   835732.6
Qu     207512 E=     -418.3988335194 steps=  390 RMS= 0.92433E-03 Markov E=    -424.0966897     t=   835733.6
Qu     207513 E=     -424.0966834125 steps=  279 RMS= 0.99966E-03 Markov E=    -424.0966897     t=   835734.3
Qu     207514 E=     -412.4857430360 steps=  324 RMS= 0.88256E-03 Markov E=    -424.0966834     t=   835735.1
Qu     207515 E=     -412.8453374856 steps=  526 RMS= 0.83825E-03 Markov E=    -424.0966834     t=   835736.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207516  did not converge
Qu     207516 E=   147659.1432286717 steps= 3515 RMS= 0.40413E-02 Markov E=    -424.0966834     t=   835752.1
Qu     207517 E=     -412.4605581421 steps=  418 RMS= 0.94956E-03 Markov E=    -424.0966834     t=   835753.3
Qu     207518 E=     -424.0967203460 steps=  278 RMS= 0.94364E-03 Markov E=    -424.0966834     t=   835754.0
WARNING - Quench  207519  did not converge
Qu     207519 E=   972335.5922459556 steps=10000 RMS=  9.4713     Markov E=    -424.0967203     t=   835799.1
Qu     207520 E=     -414.4505084682 steps=  437 RMS= 0.98163E-03 Markov E=    -424.0967203     t=   835800.4
Qu     207521 E=     -413.2011107214 steps=  339 RMS= 0.99719E-03 Markov E=    -424.0967203     t=   835801.3
Qu     207522 E=     -422.7500944250 steps=  554 RMS= 0.99680E-03 Markov E=    -424.0967203     t=   835803.1
Qu     207523 E=     -408.4424585642 steps=  413 RMS= 0.84764E-03 Markov E=    -422.7500944     t=   835804.2
Qu     207524 E=     -406.7037242228 steps=  385 RMS= 0.74988E-03 Markov E=    -422.7500944     t=   835805.3
Qu     207525 E=     -411.8844669367 steps=  560 RMS= 0.95966E-03 Markov E=    -422.7500944     t=   835807.1
Qu     207526 E=     -412.3406076460 steps=  496 RMS= 0.87317E-03 Markov E=    -422.7500944     t=   835808.6
Qu     207527 E=     -409.3749013716 steps=  408 RMS= 0.95461E-03 Markov E=    -422.7500944     t=   835809.7
Qu     207528 E=     -422.3450882480 steps=  515 RMS= 0.99144E-03 Markov E=    -422.7500944     t=   835811.3
Qu     207529 E=     -395.4031308491 steps=  747 RMS= 0.84421E-03 Markov E=    -422.3450882     t=   835814.0
Qu     207530 E=     -410.3814218027 steps=  559 RMS= 0.95837E-03 Markov E=    -422.3450882     t=   835815.8
Qu     207531 E=     -418.7472602753 steps=  292 RMS= 0.78547E-03 Markov E=    -422.3450882     t=   835816.5
Qu     207532 E=     -422.3450705995 steps=  293 RMS= 0.98343E-03 Markov E=    -422.3450882     t=   835817.2
Qu     207533 E=     -392.4887101302 steps=  666 RMS= 0.96715E-03 Markov E=    -422.3450706     t=   835819.5
Qu     207534 E=     -414.5061327914 steps=  527 RMS= 0.98527E-03 Markov E=    -422.3450706     t=   835821.2
Qu     207535 E=     -415.4201775785 steps=  358 RMS= 0.85505E-03 Markov E=    -422.3450706     t=   835822.1
Qu     207536 E=     -411.6946041749 steps=  327 RMS= 0.74252E-03 Markov E=    -422.3450706     t=   835823.0
Qu     207537 E=     -414.0461199332 steps=  672 RMS= 0.97200E-03 Markov E=    -422.3450706     t=   835825.4
Qu     207538 E=     -418.0356238586 steps=  365 RMS= 0.98595E-03 Markov E=    -422.3450706     t=   835826.3
Qu     207539 E=     -422.3450644152 steps=  333 RMS= 0.98470E-03 Markov E=    -422.3450706     t=   835827.2
Qu     207540 E=     -422.7500804883 steps=  306 RMS= 0.92517E-03 Markov E=    -422.3450644     t=   835828.0
Qu     207541 E=     -419.4364900345 steps=  355 RMS= 0.99621E-03 Markov E=    -422.7500805     t=   835828.9
Qu     207542 E=     -403.3321393606 steps=  551 RMS= 0.86555E-03 Markov E=    -422.7500805     t=   835830.6
Qu     207543 E=     -422.9741142563 steps=  322 RMS= 0.93682E-03 Markov E=    -422.7500805     t=   835831.5
Qu     207544 E=     -415.2424187928 steps=  429 RMS= 0.86529E-03 Markov E=    -422.9741143     t=   835832.7
Qu     207545 E=     -420.5093975697 steps=  719 RMS= 0.74170E-03 Markov E=    -422.9741143     t=   835835.2
Qu     207546 E=     -422.9741239928 steps=  367 RMS= 0.87562E-03 Markov E=    -422.9741143     t=   835836.2
Qu     207547 E=     -412.3012971186 steps=  606 RMS= 0.99804E-03 Markov E=    -422.9741240     t=   835838.2
Qu     207548 E=     -414.9481131542 steps=  395 RMS= 0.97852E-03 Markov E=    -422.9741240     t=   835839.3
Qu     207549 E=     -422.9741142464 steps=  318 RMS= 0.93669E-03 Markov E=    -422.9741240     t=   835840.1
Qu     207550 E=     -400.1332122290 steps=  601 RMS= 0.75012E-03 Markov E=    -422.9741142     t=   835842.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     207551 E=     -422.7500906732 steps=  395 RMS= 0.93740E-03 Markov E=    -422.9741142     t=   835843.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207552  did not converge
Qu     207552 E=   972331.2480298021 steps= 8147 RMS= 0.19459E-01 Markov E=    -422.7500907     t=   835880.7
Qu     207553 E=     -412.3405741519 steps=  426 RMS= 0.88565E-03 Markov E=    -422.7500907     t=   835881.9
Qu     207554 E=     -424.3870085575 steps=  322 RMS= 0.97551E-03 Markov E=    -422.7500907     t=   835882.8
Qu     207555 E=     -420.5094049120 steps=  429 RMS= 0.91362E-03 Markov E=    -424.3870086     t=   835884.0
Qu     207556 E=     -406.6772810388 steps=  977 RMS= 0.72523E-03 Markov E=    -424.3870086     t=   835887.7
Qu     207557 E=     -412.3172879802 steps=  669 RMS= 0.70838E-03 Markov E=    -424.3870086     t=   835890.0
Qu     207558 E=     -424.3869954679 steps=  299 RMS= 0.87031E-03 Markov E=    -424.3870086     t=   835890.7
Qu     207559 E=     -419.2645139094 steps=  341 RMS= 0.98010E-03 Markov E=    -424.3869955     t=   835891.6
Qu     207560 E=     -408.2233840719 steps=  769 RMS= 0.79727E-03 Markov E=    -419.2645139     t=   835894.4
Qu     207561 E=     -419.9706169232 steps=  370 RMS= 0.95091E-03 Markov E=    -419.2645139     t=   835895.4
Qu     207562 E=     -412.3405580730 steps=  391 RMS= 0.94317E-03 Markov E=    -419.9706169     t=   835896.4
Qu     207563 E=     -399.6966796017 steps=  521 RMS= 0.75832E-03 Markov E=    -419.9706169     t=   835898.0
Qu     207564 E=     -396.3253714560 steps=  652 RMS= 0.94292E-03 Markov E=    -419.9706169     t=   835900.2
Qu     207565 E=     -407.2364143635 steps=  851 RMS= 0.92772E-03 Markov E=    -419.9706169     t=   835903.3
Qu     207566 E=     -407.0435838833 steps=  730 RMS= 0.93182E-03 Markov E=    -419.9706169     t=   835905.8
Qu     207567 E=     -419.9706302107 steps=  267 RMS= 0.73170E-03 Markov E=    -419.9706169     t=   835906.5
Qu     207568 E=     -419.9074340639 steps=  341 RMS= 0.94450E-03 Markov E=    -419.9706302     t=   835907.4
Qu     207569 E=     -421.1760773802 steps=  366 RMS= 0.92584E-03 Markov E=    -419.9074341     t=   835908.4
Qu     207570 E=     -414.4907914831 steps=  608 RMS= 0.80839E-03 Markov E=    -421.1760774     t=   835910.4
Qu     207571 E=     -421.1760781817 steps=  296 RMS= 0.74540E-03 Markov E=    -421.1760774     t=   835911.1
Qu     207572 E=     -417.1439737444 steps=  501 RMS= 0.99811E-03 Markov E=    -421.1760782     t=   835912.7
Qu     207573 E=     -414.9494646923 steps=  320 RMS= 0.87889E-03 Markov E=    -421.1760782     t=   835913.5
Qu     207574 E=     -408.1170001992 steps=  590 RMS= 0.86720E-03 Markov E=    -421.1760782     t=   835915.4
Qu     207575 E=     -395.3983423763 steps=  381 RMS= 0.83989E-03 Markov E=    -421.1760782     t=   835916.5
Qu     207576 E=     -411.3664887032 steps=  453 RMS= 0.84394E-03 Markov E=    -421.1760782     t=   835917.8
Qu     207577 E=     -422.8178862033 steps=  300 RMS= 0.83058E-03 Markov E=    -421.1760782     t=   835918.5
Qu     207578 E=     -405.8715296097 steps=  511 RMS= 0.86344E-03 Markov E=    -422.8178862     t=   835920.1
Qu     207579 E=     -421.1954500190 steps=  311 RMS= 0.80976E-03 Markov E=    -422.8178862     t=   835920.9
Qu     207580 E=     -419.9181569188 steps=  351 RMS= 0.85740E-03 Markov E=    -422.8178862     t=   835921.8
Qu     207581 E=     -425.0140318054 steps=  324 RMS= 0.86380E-03 Markov E=    -422.8178862     t=   835922.7
Qu     207582 E=     -420.5093959706 steps=  428 RMS= 0.82640E-03 Markov E=    -425.0140318     t=   835923.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207583  did not converge
Qu     207583 E=   414305.4758208726 steps= 9397 RMS= 0.13881E-02 Markov E=    -425.0140318     t=   835967.6
Qu     207584 E=     -419.4791823266 steps=  345 RMS= 0.75201E-03 Markov E=    -425.0140318     t=   835968.6
Qu     207585 E=     -405.5207323438 steps=  461 RMS= 0.99884E-03 Markov E=    -425.0140318     t=   835970.1
Qu     207586 E=     -415.5776608731 steps=  405 RMS= 0.91906E-03 Markov E=    -425.0140318     t=   835971.4
Qu     207587 E=     -415.7764035299 steps=  376 RMS= 0.92310E-03 Markov E=    -425.0140318     t=   835972.5
Qu     207588 E=     -416.7779040482 steps=  650 RMS= 0.96479E-03 Markov E=    -425.0140318     t=   835975.1
Qu     207589 E=     -399.4842539902 steps=  507 RMS= 0.86347E-03 Markov E=    -425.0140318     t=   835976.8
Qu     207590 E=     -407.9812772196 steps=  404 RMS= 0.87222E-03 Markov E=    -425.0140318     t=   835978.1
Qu     207591 E=     -408.4424318981 steps=  355 RMS= 0.97070E-03 Markov E=    -425.0140318     t=   835979.1
Qu     207592 E=     -421.7691590037 steps=  395 RMS= 0.96768E-03 Markov E=    -425.0140318     t=   835980.3
Qu     207593 E=     -407.5928923285 steps=  427 RMS= 0.96252E-03 Markov E=    -421.7691590     t=   835981.6
Qu     207594 E=     -421.7193103546 steps=  303 RMS= 0.93494E-03 Markov E=    -421.7691590     t=   835982.5
Qu     207595 E=     -411.5279504866 steps=  579 RMS= 0.99795E-03 Markov E=    -421.7193104     t=   835984.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207596  did not converge
Qu     207596 E=   413652.5191771604 steps= 4637 RMS= 0.55972E-02 Markov E=    -421.7193104     t=   836010.9
Qu     207597 E=     -420.5094010063 steps=  418 RMS= 0.83238E-03 Markov E=    -421.7193104     t=   836012.2
Qu     207598 E=     -414.4987250154 steps=  528 RMS= 0.83930E-03 Markov E=    -420.5094010     t=   836014.2
Qu     207599 E=     -401.0685459970 steps=  455 RMS= 0.67539E-03 Markov E=    -420.5094010     t=   836015.7
Qu     207600 E=     -393.8708060233 steps=  632 RMS= 0.97366E-03 Markov E=    -420.5094010     t=   836018.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     207601 E=     -412.2358156095 steps=  403 RMS= 0.79385E-03 Markov E=    -420.5094010     t=   836019.4
Qu     207602 E=     -415.9236435435 steps=  454 RMS= 0.99973E-03 Markov E=    -420.5094010     t=   836020.9
Qu     207603 E=     -420.5094016806 steps=  264 RMS= 0.85691E-03 Markov E=    -420.5094010     t=   836021.6
Qu     207604 E=     -409.7843962400 steps=  533 RMS= 0.91864E-03 Markov E=    -420.5094017     t=   836023.6
Qu     207605 E=     -421.7193088110 steps=  280 RMS= 0.84429E-03 Markov E=    -420.5094017     t=   836024.3
Qu     207606 E=     -409.3169120592 steps=  469 RMS= 0.95978E-03 Markov E=    -421.7193088     t=   836025.9
Qu     207607 E=     -415.4074605829 steps=  480 RMS= 0.99359E-03 Markov E=    -421.7193088     t=   836027.6
Qu     207608 E=     -409.1358284342 steps=  415 RMS= 0.97333E-03 Markov E=    -421.7193088     t=   836028.9
Qu     207609 E=     -421.7192905219 steps=  311 RMS= 0.91738E-03 Markov E=    -421.7193088     t=   836029.7
Qu     207610 E=     -412.3406011798 steps=  404 RMS= 0.91284E-03 Markov E=    -421.7192905     t=   836031.0
Qu     207611 E=     -401.9474051606 steps=  513 RMS= 0.88690E-03 Markov E=    -421.7192905     t=   836032.9
Qu     207612 E=     -419.8514168864 steps=  321 RMS= 0.91864E-03 Markov E=    -421.7192905     t=   836033.8
Qu     207613 E=     -408.4424625585 steps=  432 RMS= 0.79454E-03 Markov E=    -421.7192905     t=   836035.2
Qu     207614 E=     -412.3406056566 steps=  405 RMS= 0.98869E-03 Markov E=    -421.7192905     t=   836036.4
Qu     207615 E=     -415.3513857152 steps=  525 RMS= 0.71775E-03 Markov E=    -421.7192905     t=   836038.3
Qu     207616 E=     -409.3748916334 steps=  456 RMS= 0.99272E-03 Markov E=    -421.7192905     t=   836039.8
Qu     207617 E=     -421.7691620351 steps=  300 RMS= 0.90930E-03 Markov E=    -421.7192905     t=   836040.6
Qu     207618 E=     -409.3169234422 steps=  418 RMS= 0.70938E-03 Markov E=    -421.7691620     t=   836042.0
Qu     207619 E=     -417.0220720141 steps=  328 RMS= 0.88411E-03 Markov E=    -421.7691620     t=   836042.9
Qu     207620 E=     -412.7812851881 steps=  418 RMS= 0.82719E-03 Markov E=    -421.7691620     t=   836044.2
Qu     207621 E=     -407.2939624307 steps=  356 RMS= 0.69542E-03 Markov E=    -421.7691620     t=   836045.3
Qu     207622 E=     -419.8514033567 steps=  337 RMS= 0.98581E-03 Markov E=    -421.7691620     t=   836046.2
Qu     207623 E=     -414.5629373966 steps=  518 RMS= 0.97034E-03 Markov E=    -419.8514034     t=   836048.1
Qu     207624 E=     -416.2732377480 steps=  352 RMS= 0.76321E-03 Markov E=    -419.8514034     t=   836049.1
Qu     207625 E=     -420.5094007282 steps=  406 RMS= 0.83979E-03 Markov E=    -419.8514034     t=   836050.4
Qu     207626 E=     -420.5093927596 steps=  292 RMS= 0.81964E-03 Markov E=    -420.5094007     t=   836051.2
Qu     207627 E=     -416.7779209245 steps=  634 RMS= 0.54868E-03 Markov E=    -420.5093928     t=   836053.8
Qu     207628 E=     -420.5093806197 steps=  244 RMS= 0.93371E-03 Markov E=    -420.5093928     t=   836054.4
Qu     207629 E=     -416.1398727037 steps=  393 RMS= 0.93661E-03 Markov E=    -420.5093806     t=   836055.6
Qu     207630 E=     -420.5094038125 steps=  271 RMS= 0.82306E-03 Markov E=    -420.5093806     t=   836056.3
WARNING - Quench  207631  did not converge
Qu     207631 E=   912821.6209606641 steps=10000 RMS=  1.1380     Markov E=    -420.5094038     t=   836113.8
Qu     207632 E=     -420.5093936681 steps=  354 RMS= 0.84397E-03 Markov E=    -420.5094038     t=   836114.8
Qu     207633 E=     -421.7691611024 steps=  321 RMS= 0.85815E-03 Markov E=    -420.5093937     t=   836115.7
Qu     207634 E=     -419.8514182152 steps=  304 RMS= 0.99508E-03 Markov E=    -421.7691611     t=   836116.5
Qu     207635 E=     -416.8136850418 steps=  387 RMS= 0.99231E-03 Markov E=    -421.7691611     t=   836117.7
Qu     207636 E=     -409.1358175442 steps=  413 RMS= 0.97701E-03 Markov E=    -421.7691611     t=   836119.0
Qu     207637 E=     -416.5366137320 steps=  317 RMS= 0.85438E-03 Markov E=    -421.7691611     t=   836119.8
Qu     207638 E=     -406.2565809395 steps=  272 RMS= 0.98541E-03 Markov E=    -421.7691611     t=   836120.5
Qu     207639 E=     -414.7766243962 steps=  484 RMS= 0.99303E-03 Markov E=    -421.7691611     t=   836122.2
Qu     207640 E=     -421.7691641545 steps=  313 RMS= 0.92986E-03 Markov E=    -421.7691611     t=   836123.1
Qu     207641 E=     -421.7691597545 steps=  318 RMS= 0.95106E-03 Markov E=    -421.7691642     t=   836124.0
Qu     207642 E=     -410.6010284057 steps=  600 RMS= 0.91852E-03 Markov E=    -421.7691598     t=   836126.3
Qu     207643 E=     -415.7764106713 steps=  411 RMS= 0.74069E-03 Markov E=    -421.7691598     t=   836127.6
Qu     207644 E=     -409.5927745855 steps=  934 RMS= 0.73365E-03 Markov E=    -421.7691598     t=   836132.0
Qu     207645 E=     -418.4749434375 steps=  754 RMS= 0.78521E-03 Markov E=    -421.7691598     t=   836135.2
Qu     207646 E=     -419.4368222118 steps=  328 RMS= 0.97353E-03 Markov E=    -421.7691598     t=   836136.1
Qu     207647 E=     -418.3201462607 steps=  330 RMS= 0.98959E-03 Markov E=    -419.4368222     t=   836137.1
Qu     207648 E=     -394.7984776496 steps=  558 RMS= 0.99827E-03 Markov E=    -418.3201463     t=   836139.2
Qu     207649 E=     -414.2960266544 steps=  500 RMS= 0.96379E-03 Markov E=    -418.3201463     t=   836140.9
Qu     207650 E=     -404.5212486908 steps=  405 RMS= 0.81910E-03 Markov E=    -418.3201463     t=   836142.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     207651 E=     -420.5093985261 steps=  283 RMS= 0.92925E-03 Markov E=    -418.3201463     t=   836143.0
Qu     207652 E=     -416.7779012879 steps=  691 RMS= 0.79472E-03 Markov E=    -420.5093985     t=   836145.9
Qu     207653 E=     -416.7779099174 steps=  648 RMS= 0.91062E-03 Markov E=    -420.5093985     t=   836148.5
Qu     207654 E=     -420.5093912571 steps=  328 RMS= 0.86370E-03 Markov E=    -420.5093985     t=   836149.4
Qu     207655 E=     -401.1363553985 steps=  738 RMS= 0.76332E-03 Markov E=    -420.5093913     t=   836152.5
Qu     207656 E=     -416.7779140264 steps=  807 RMS= 0.68670E-03 Markov E=    -420.5093913     t=   836156.0
Qu     207657 E=     -418.3201312483 steps=  403 RMS= 0.95195E-03 Markov E=    -420.5093913     t=   836157.3
Qu     207658 E=     -420.5093690131 steps=  399 RMS= 0.95839E-03 Markov E=    -420.5093913     t=   836158.5
Qu     207659 E=     -419.0345159512 steps=  365 RMS= 0.93515E-03 Markov E=    -420.5093690     t=   836159.6
Qu     207660 E=     -401.5716935432 steps=  906 RMS= 0.93401E-03 Markov E=    -420.5093690     t=   836163.5
Qu     207661 E=     -408.7820893217 steps=  847 RMS= 0.91601E-03 Markov E=    -420.5093690     t=   836167.1
Qu     207662 E=     -420.5093958940 steps=  372 RMS= 0.99039E-03 Markov E=    -420.5093690     t=   836168.2
Qu     207663 E=     -417.5402782493 steps=  345 RMS= 0.97390E-03 Markov E=    -420.5093959     t=   836169.2
Qu     207664 E=     -413.6706671321 steps=  428 RMS= 0.94818E-03 Markov E=    -420.5093959     t=   836170.7
Qu     207665 E=     -401.0685093208 steps=  497 RMS= 0.93413E-03 Markov E=    -420.5093959     t=   836172.4
Qu     207666 E=     -420.5094015189 steps=  286 RMS= 0.84759E-03 Markov E=    -420.5093959     t=   836173.1
Qu     207667 E=     -420.5093870436 steps=  404 RMS= 0.92600E-03 Markov E=    -420.5094015     t=   836174.4
Qu     207668 E=     -420.5093733335 steps=  282 RMS= 0.99009E-03 Markov E=    -420.5093870     t=   836175.2
Qu     207669 E=     -420.5093883313 steps=  284 RMS= 0.84369E-03 Markov E=    -420.5093733     t=   836175.9
Qu     207670 E=     -420.5093858627 steps=  286 RMS= 0.99031E-03 Markov E=    -420.5093883     t=   836176.7
Qu     207671 E=     -401.0685118728 steps=  658 RMS= 0.77884E-03 Markov E=    -420.5093859     t=   836179.3
Qu     207672 E=     -405.0120339127 steps=  609 RMS= 0.87093E-03 Markov E=    -420.5093859     t=   836181.5
Qu     207673 E=     -420.5093811265 steps=  301 RMS= 0.99867E-03 Markov E=    -420.5093859     t=   836182.3
Qu     207674 E=     -420.5093942066 steps=  260 RMS= 0.86958E-03 Markov E=    -420.5093811     t=   836183.0
Qu     207675 E=     -420.5093776513 steps=  275 RMS= 0.85641E-03 Markov E=    -420.5093942     t=   836183.7
Qu     207676 E=     -420.5093806948 steps=  342 RMS= 0.94918E-03 Markov E=    -420.5093777     t=   836184.7
Qu     207677 E=     -417.5402831554 steps=  379 RMS= 0.99892E-03 Markov E=    -420.5093807     t=   836185.8
Qu     207678 E=     -412.1976725434 steps=  548 RMS= 0.76749E-03 Markov E=    -420.5093807     t=   836187.8
Qu     207679 E=     -420.5093920705 steps=  293 RMS= 0.92558E-03 Markov E=    -420.5093807     t=   836188.6
Qu     207680 E=     -420.5093949382 steps=  248 RMS= 0.82885E-03 Markov E=    -420.5093921     t=   836189.2
Qu     207681 E=     -420.5093903813 steps=  306 RMS= 0.73764E-03 Markov E=    -420.5093949     t=   836190.1
Qu     207682 E=     -420.5093868888 steps=  262 RMS= 0.79826E-03 Markov E=    -420.5093904     t=   836190.8
Qu     207683 E=     -420.5093832420 steps=  363 RMS= 0.96320E-03 Markov E=    -420.5093869     t=   836191.8
Qu     207684 E=     -399.1095688833 steps=  895 RMS= 0.89644E-03 Markov E=    -420.5093832     t=   836195.8
Qu     207685 E=     -420.5093999919 steps=  405 RMS= 0.93286E-03 Markov E=    -420.5093832     t=   836197.1
Qu     207686 E=     -416.7779054420 steps=  782 RMS= 0.81854E-03 Markov E=    -420.5094000     t=   836200.4
Qu     207687 E=     -420.5093817937 steps=  276 RMS= 0.86176E-03 Markov E=    -420.5094000     t=   836201.1
Qu     207688 E=     -420.5094009389 steps=  284 RMS= 0.70915E-03 Markov E=    -420.5093818     t=   836201.9
Qu     207689 E=     -420.5093803752 steps=  364 RMS= 0.86876E-03 Markov E=    -420.5094009     t=   836203.0
Qu     207690 E=     -419.8260561054 steps=  273 RMS= 0.94223E-03 Markov E=    -420.5093804     t=   836203.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207691  did not converge
Qu     207691 E=   557864.0319665958 steps= 7258 RMS= 0.22336E-01 Markov E=    -419.8260561     t=   836244.2
Qu     207692 E=     -420.5093993101 steps=  443 RMS= 0.96785E-03 Markov E=    -419.8260561     t=   836245.7
Qu     207693 E=     -412.3405999791 steps=  365 RMS= 0.85705E-03 Markov E=    -420.5093993     t=   836246.8
Qu     207694 E=     -420.5093841024 steps=  418 RMS= 0.91701E-03 Markov E=    -420.5093993     t=   836248.1
Qu     207695 E=     -418.3201491073 steps=  397 RMS= 0.84777E-03 Markov E=    -420.5093841     t=   836249.3
Qu     207696 E=     -420.5093899884 steps=  304 RMS= 0.70280E-03 Markov E=    -420.5093841     t=   836250.1
Qu     207697 E=     -420.5093733304 steps=  299 RMS= 0.73697E-03 Markov E=    -420.5093900     t=   836251.0
Qu     207698 E=     -420.5093830005 steps=  271 RMS= 0.90228E-03 Markov E=    -420.5093733     t=   836251.7
Qu     207699 E=     -416.5690672607 steps=  324 RMS= 0.98424E-03 Markov E=    -420.5093830     t=   836252.6
Qu     207700 E=     -420.5093848176 steps=  305 RMS= 0.85546E-03 Markov E=    -420.5093830     t=   836253.4
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     207701 E=     -401.0685796332 steps=  532 RMS= 0.89825E-03 Markov E=    -420.5093848     t=   836255.4
Qu     207702 E=     -414.8741068904 steps=  288 RMS= 0.80746E-03 Markov E=    -420.5093848     t=   836256.1
Qu     207703 E=     -398.5926237754 steps=  440 RMS= 0.98116E-03 Markov E=    -420.5093848     t=   836257.5
Qu     207704 E=     -412.3405988922 steps=  370 RMS= 0.86502E-03 Markov E=    -420.5093848     t=   836258.6
Qu     207705 E=     -420.5093953097 steps=  245 RMS= 0.87919E-03 Markov E=    -420.5093848     t=   836259.2
Qu     207706 E=     -421.7691599340 steps=  338 RMS= 0.99437E-03 Markov E=    -420.5093953     t=   836260.2
Qu     207707 E=     -413.7697311315 steps=  479 RMS= 0.68920E-03 Markov E=    -421.7691599     t=   836261.8
Qu     207708 E=     -421.7691766153 steps=  258 RMS= 0.84309E-03 Markov E=    -421.7691599     t=   836262.5
Qu     207709 E=     -414.7862368155 steps=  376 RMS= 0.97589E-03 Markov E=    -421.7691766     t=   836263.6
Qu     207710 E=     -394.7534143855 steps=  563 RMS= 0.83752E-03 Markov E=    -421.7691766     t=   836265.7
Qu     207711 E=     -415.3230178316 steps=  304 RMS= 0.77289E-03 Markov E=    -421.7691766     t=   836266.5
Qu     207712 E=     -419.1376120341 steps=  550 RMS= 0.83626E-03 Markov E=    -421.7691766     t=   836268.5
Qu     207713 E=     -412.2361359453 steps=  506 RMS= 0.88861E-03 Markov E=    -421.7691766     t=   836270.4
Qu     207714 E=     -416.2703924837 steps=  502 RMS= 0.68637E-03 Markov E=    -421.7691766     t=   836272.1
Qu     207715 E=     -412.3405951295 steps=  416 RMS= 0.84239E-03 Markov E=    -421.7691766     t=   836273.5
Qu     207716 E=     -415.9842544832 steps=  425 RMS= 0.96969E-03 Markov E=    -421.7691766     t=   836274.8
Qu     207717 E=     -419.8514085098 steps=  359 RMS= 0.93018E-03 Markov E=    -421.7691766     t=   836275.9
Qu     207718 E=     -421.7192923717 steps=  267 RMS= 0.92739E-03 Markov E=    -421.7691766     t=   836276.6
Qu     207719 E=     -409.3169122963 steps=  341 RMS= 0.91865E-03 Markov E=    -421.7192924     t=   836277.5
Qu     207720 E=     -417.5069214506 steps=  375 RMS= 0.95395E-03 Markov E=    -421.7192924     t=   836278.7
Qu     207721 E=     -421.7193044401 steps=  256 RMS= 0.88104E-03 Markov E=    -421.7192924     t=   836279.3
Qu     207722 E=     -400.9088015575 steps=  627 RMS= 0.60853E-03 Markov E=    -421.7193044     t=   836281.8
Qu     207723 E=     -398.9911884522 steps=  555 RMS= 0.90466E-03 Markov E=    -421.7193044     t=   836283.9
Qu     207724 E=     -420.5094061900 steps=  405 RMS= 0.84546E-03 Markov E=    -421.7193044     t=   836285.2
Qu     207725 E=     -420.5093864872 steps=  290 RMS= 0.89521E-03 Markov E=    -421.7193044     t=   836286.0
Qu     207726 E=     -420.5091983787 steps=  439 RMS= 0.88438E-03 Markov E=    -421.7193044     t=   836287.4
Qu     207727 E=     -421.7193086988 steps=  243 RMS= 0.97697E-03 Markov E=    -421.7193044     t=   836288.0
Qu     207728 E=     -399.4311611138 steps=  446 RMS= 0.75712E-03 Markov E=    -421.7193087     t=   836289.5
Qu     207729 E=     -401.0685759998 steps=  552 RMS= 0.94546E-03 Markov E=    -421.7193087     t=   836291.6
Qu     207730 E=     -409.1358441820 steps=  381 RMS= 0.91568E-03 Markov E=    -421.7193087     t=   836292.7
Qu     207731 E=     -419.8513829609 steps=  300 RMS= 0.91683E-03 Markov E=    -421.7193087     t=   836293.5
Qu     207732 E=     -420.5094060925 steps=  446 RMS= 0.70702E-03 Markov E=    -421.7193087     t=   836295.0
Qu     207733 E=     -420.5093937119 steps=  274 RMS= 0.98362E-03 Markov E=    -420.5094061     t=   836295.7
Qu     207734 E=     -419.0345321000 steps=  311 RMS= 0.89144E-03 Markov E=    -420.5093937     t=   836296.5
Qu     207735 E=     3267.5954028047 steps=  451 RMS= 0.95216E-03 Markov E=    -419.0345321     t=   836298.0
Qu     207736 E=     -416.8136808457 steps=  371 RMS= 0.94135E-03 Markov E=    -419.0345321     t=   836299.1
Qu     207737 E=     -416.8136666696 steps=  298 RMS= 0.91872E-03 Markov E=    -416.8136808     t=   836299.9
Qu     207738 E=     -419.8513819332 steps=  282 RMS= 0.99662E-03 Markov E=    -416.8136667     t=   836300.6
Qu     207739 E=     -420.5093953736 steps=  353 RMS= 0.94787E-03 Markov E=    -419.8513819     t=   836301.6
Qu     207740 E=     -420.5093955468 steps=  370 RMS= 0.88833E-03 Markov E=    -420.5093954     t=   836302.7
Qu     207741 E=     -412.0553261947 steps=  401 RMS= 0.94709E-03 Markov E=    -420.5093955     t=   836304.0
Qu     207742 E=     -419.9660793946 steps=  298 RMS= 0.95727E-03 Markov E=    -420.5093955     t=   836304.8
Qu     207743 E=     -409.1358477028 steps=  432 RMS= 0.98277E-03 Markov E=    -419.9660794     t=   836306.1
Qu     207744 E=     -402.9632084586 steps=  458 RMS= 0.76242E-03 Markov E=    -419.9660794     t=   836307.7
Qu     207745 E=     -418.8955533621 steps=  322 RMS= 0.91489E-03 Markov E=    -419.9660794     t=   836308.6
Qu     207746 E=     -408.9858210962 steps=  739 RMS= 0.92302E-03 Markov E=    -418.8955534     t=   836311.6
Qu     207747 E=     -418.8955369634 steps=  266 RMS= 0.94017E-03 Markov E=    -418.8955534     t=   836312.3
Qu     207748 E=     -394.1906840275 steps=  671 RMS= 0.99286E-03 Markov E=    -418.8955370     t=   836315.0
Qu     207749 E=     -410.9646366304 steps=  478 RMS= 0.94567E-03 Markov E=    -418.8955370     t=   836316.6
Qu     207750 E=     -410.9646359326 steps=  419 RMS= 0.94544E-03 Markov E=    -418.8955370     t=   836317.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     207751 E=     -396.5907861572 steps=  514 RMS= 0.60186E-03 Markov E=    -418.8955370     t=   836319.7
Qu     207752 E=     -419.7007196479 steps=  349 RMS= 0.95093E-03 Markov E=    -418.8955370     t=   836320.7
Qu     207753 E=     -416.4644244411 steps=  465 RMS= 0.97345E-03 Markov E=    -419.7007196     t=   836322.2
Qu     207754 E=     -419.7007005948 steps=  308 RMS= 0.97196E-03 Markov E=    -419.7007196     t=   836323.1
Qu     207755 E=     -415.4642804832 steps=  401 RMS= 0.82968E-03 Markov E=    -419.7007006     t=   836324.3
Qu     207756 E=     -419.7007224725 steps=  265 RMS= 0.98719E-03 Markov E=    -419.7007006     t=   836325.0
Qu     207757 E=     -420.7683479408 steps=  399 RMS= 0.79045E-03 Markov E=    -419.7007225     t=   836326.2
Qu     207758 E=     -419.8514201250 steps=  383 RMS= 0.94389E-03 Markov E=    -420.7683479     t=   836327.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207759  did not converge
Qu     207759 E=   402423.7434682639 steps=  229 RMS=  202.10     Markov E=    -419.8514201     t=   836328.6
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     207760 E=     -421.7193141549 steps=  306 RMS= 0.82657E-03 Markov E=    -419.8514201     t=   836329.5
Qu     207761 E=     -401.5315578550 steps=  610 RMS= 0.94261E-03 Markov E=    -421.7193142     t=   836331.8
Qu     207762 E=     -421.7691782194 steps=  325 RMS= 0.87550E-03 Markov E=    -421.7193142     t=   836332.8
Qu     207763 E=     -418.3209253969 steps=  485 RMS= 0.97665E-03 Markov E=    -421.7691782     t=   836334.4
Qu     207764 E=     -421.7691739883 steps=  281 RMS= 0.97641E-03 Markov E=    -421.7691782     t=   836335.2
Qu     207765 E=     -419.8514130491 steps=  309 RMS= 0.96024E-03 Markov E=    -421.7691740     t=   836336.0
Qu     207766 E=     -416.8136734236 steps=  366 RMS= 0.96328E-03 Markov E=    -421.7691740     t=   836337.1
Qu     207767 E=     -408.5443853841 steps=  399 RMS= 0.95753E-03 Markov E=    -421.7691740     t=   836338.3
Qu     207768 E=     -399.0802770737 steps=  354 RMS= 0.90504E-03 Markov E=    -421.7691740     t=   836339.3
Qu     207769 E=     -419.0345313971 steps=  256 RMS= 0.86395E-03 Markov E=    -421.7691740     t=   836340.0
Qu     207770 E=     -416.3675977043 steps=  356 RMS= 0.80268E-03 Markov E=    -421.7691740     t=   836341.0
Qu     207771 E=     -416.7779144657 steps=  413 RMS= 0.88796E-03 Markov E=    -421.7691740     t=   836342.3
Qu     207772 E=     -409.7714363063 steps=  850 RMS= 0.99460E-03 Markov E=    -421.7691740     t=   836345.9
Qu     207773 E=     -418.4749472992 steps=  439 RMS= 0.99270E-03 Markov E=    -421.7691740     t=   836347.4
Qu     207774 E=     -420.5094014050 steps=  490 RMS= 0.95189E-03 Markov E=    -421.7691740     t=   836349.1
Qu     207775 E=     -417.6928469895 steps=  286 RMS= 0.82279E-03 Markov E=    -420.5094014     t=   836349.9
Qu     207776 E=     -420.5093871231 steps=  249 RMS= 0.99670E-03 Markov E=    -420.5094014     t=   836350.5
Qu     207777 E=     -402.7631873046 steps=  573 RMS= 0.86901E-03 Markov E=    -420.5093871     t=   836352.7
Qu     207778 E=     -420.5093921553 steps=  307 RMS= 0.92802E-03 Markov E=    -420.5093871     t=   836353.5
Qu     207779 E=     -412.3117582904 steps=  348 RMS= 0.93208E-03 Markov E=    -420.5093922     t=   836354.5
Qu     207780 E=     -416.7779174476 steps=  521 RMS= 0.85022E-03 Markov E=    -420.5093922     t=   836356.4
Qu     207781 E=     -420.5094039176 steps=  292 RMS= 0.86923E-03 Markov E=    -420.5093922     t=   836357.2
Qu     207782 E=     -420.5093944252 steps=  313 RMS= 0.92417E-03 Markov E=    -420.5094039     t=   836358.0
Qu     207783 E=     -420.5093970837 steps=  335 RMS= 0.89282E-03 Markov E=    -420.5093944     t=   836359.0
Qu     207784 E=     -420.5094063917 steps=  413 RMS= 0.60418E-03 Markov E=    -420.5093971     t=   836360.3
Qu     207785 E=     -418.3201444001 steps=  357 RMS= 0.93617E-03 Markov E=    -420.5094064     t=   836361.3
Qu     207786 E=     -421.7193103714 steps=  304 RMS= 0.97855E-03 Markov E=    -420.5094064     t=   836362.1
Qu     207787 E=     -403.6507054871 steps=  699 RMS= 0.96496E-03 Markov E=    -421.7193104     t=   836365.0
Qu     207788 E=     -421.7192964979 steps=  277 RMS= 0.79502E-03 Markov E=    -421.7193104     t=   836365.7
Qu     207789 E=     -397.3973119165 steps=  852 RMS= 0.88938E-03 Markov E=    -421.7192965     t=   836369.4
Qu     207790 E=     -414.8741393282 steps=  519 RMS= 0.85692E-03 Markov E=    -421.7192965     t=   836371.3
Qu     207791 E=     -417.2141102094 steps=  382 RMS= 0.84617E-03 Markov E=    -421.7192965     t=   836372.4
Qu     207792 E=     -419.8514135944 steps=  324 RMS= 0.75506E-03 Markov E=    -421.7192965     t=   836373.4
Qu     207793 E=     -411.9444901801 steps=  526 RMS= 0.99068E-03 Markov E=    -421.7192965     t=   836375.2
Qu     207794 E=     -422.0580630381 steps=  276 RMS= 0.99713E-03 Markov E=    -421.7192965     t=   836375.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207795  did not converge
Qu     207795 E=  1027830.8572074960 steps= 7022 RMS= 0.31281E-01 Markov E=    -422.0580630     t=   836415.5
Qu     207796 E=     -393.3934235895 steps=  532 RMS= 0.91997E-03 Markov E=    -422.0580630     t=   836417.4
Qu     207797 E=     -417.9756090196 steps=  351 RMS= 0.81174E-03 Markov E=    -422.0580630     t=   836418.5
Qu     207798 E=     -420.1879777575 steps=  338 RMS= 0.74340E-03 Markov E=    -422.0580630     t=   836419.5
Qu     207799 E=     -402.4810666683 steps=  626 RMS= 0.88135E-03 Markov E=    -422.0580630     t=   836422.0
Qu     207800 E=     -420.1879680280 steps=  313 RMS= 0.85988E-03 Markov E=    -422.0580630     t=   836422.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     207801 E=     -414.2192798465 steps=  754 RMS= 0.89517E-03 Markov E=    -422.0580630     t=   836426.2
Qu     207802 E=     -399.7500220246 steps=  818 RMS= 0.99065E-03 Markov E=    -422.0580630     t=   836429.8
Qu     207803 E=     -418.0546550342 steps=  376 RMS= 0.97879E-03 Markov E=    -422.0580630     t=   836430.9
Qu     207804 E=     -402.0623073333 steps=  634 RMS= 0.71051E-03 Markov E=    -422.0580630     t=   836433.4
Qu     207805 E=     -417.5402958492 steps=  370 RMS= 0.91868E-03 Markov E=    -422.0580630     t=   836434.5
Qu     207806 E=     -414.9005949241 steps=  340 RMS= 0.74282E-03 Markov E=    -422.0580630     t=   836435.5
Qu     207807 E=     -419.4466408757 steps=  311 RMS= 0.89387E-03 Markov E=    -422.0580630     t=   836436.3
Qu     207808 E=     -416.3910274528 steps=  477 RMS= 0.65469E-03 Markov E=    -422.0580630     t=   836438.0
Qu     207809 E=     -407.0277213190 steps=  330 RMS= 0.91328E-03 Markov E=    -422.0580630     t=   836438.9
Qu     207810 E=     -398.9427702309 steps=  709 RMS= 0.79730E-03 Markov E=    -422.0580630     t=   836441.8
Qu     207811 E=     -419.2410530678 steps=  302 RMS= 0.91499E-03 Markov E=    -422.0580630     t=   836442.6
Qu     207812 E=     -418.4225370884 steps=  433 RMS= 0.95176E-03 Markov E=    -422.0580630     t=   836444.0
Qu     207813 E=     -418.3149266528 steps=  344 RMS= 0.79485E-03 Markov E=    -422.0580630     t=   836445.0
Qu     207814 E=     2967.8450690919 steps=  440 RMS= 0.96057E-03 Markov E=    -422.0580630     t=   836446.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207815  did not converge
Qu     207815 E=     1227.6728275765 steps=  100 RMS=  13521.     Markov E=    -422.0580630     t=   836447.4
TRP   2 in SEG  1 has failed the amide bond check with angle63.357 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     207816 E=     -416.3291486703 steps=  658 RMS= 0.88907E-03 Markov E=    -422.0580630     t=   836450.0
Qu     207817 E=     -422.0580577108 steps=  286 RMS= 0.77338E-03 Markov E=    -422.0580630     t=   836450.8
Qu     207818 E=     -388.2723807226 steps=  733 RMS= 0.74872E-03 Markov E=    -422.0580577     t=   836453.9
Qu     207819 E=     -418.3149049062 steps=  301 RMS= 0.87147E-03 Markov E=    -422.0580577     t=   836454.7
Qu     207820 E=     -421.9398850050 steps=  309 RMS= 0.96330E-03 Markov E=    -422.0580577     t=   836455.5
Qu     207821 E=     -412.3083773850 steps=  507 RMS= 0.97751E-03 Markov E=    -421.9398850     t=   836457.3
Qu     207822 E=     -416.2853082845 steps=  380 RMS= 0.90706E-03 Markov E=    -421.9398850     t=   836458.5
Qu     207823 E=     -419.4466393374 steps=  336 RMS= 0.88852E-03 Markov E=    -421.9398850     t=   836459.4
Qu     207824 E=     -418.2469124528 steps=  340 RMS= 0.99941E-03 Markov E=    -419.4466393     t=   836460.4
Qu     207825 E=     -420.1879703652 steps=  410 RMS= 0.89252E-03 Markov E=    -419.4466393     t=   836461.7
Qu     207826 E=     -416.3291365713 steps=  609 RMS= 0.77244E-03 Markov E=    -420.1879704     t=   836464.1
Qu     207827 E=     -396.2789175760 steps=  528 RMS= 0.74359E-03 Markov E=    -420.1879704     t=   836466.0
Qu     207828 E=     -420.1879619493 steps=  268 RMS= 0.90978E-03 Markov E=    -420.1879704     t=   836466.7
Qu     207829 E=     -419.0828570450 steps=  415 RMS= 0.97991E-03 Markov E=    -420.1879619     t=   836468.0
Qu     207830 E=     -417.3043836460 steps=  439 RMS= 0.99324E-03 Markov E=    -419.0828570     t=   836469.5
Qu     207831 E=     -418.8198967424 steps=  335 RMS= 0.77104E-03 Markov E=    -419.0828570     t=   836470.4
Qu     207832 E=     -412.5678037198 steps=  626 RMS= 0.94582E-03 Markov E=    -418.8198967     t=   836472.9
Qu     207833 E=     -418.8198855873 steps=  267 RMS= 0.87313E-03 Markov E=    -418.8198967     t=   836473.6
Qu     207834 E=     -418.8198929580 steps=  278 RMS= 0.85259E-03 Markov E=    -418.8198856     t=   836474.3
Qu     207835 E=     -418.8199058161 steps=  469 RMS= 0.93832E-03 Markov E=    -418.8198930     t=   836475.9
Qu     207836 E=     -401.6289123517 steps=  462 RMS= 0.92235E-03 Markov E=    -418.8199058     t=   836477.4
Qu     207837 E=     -418.8198791895 steps=  255 RMS= 0.93847E-03 Markov E=    -418.8199058     t=   836478.0
Qu     207838 E=     -415.1027513132 steps=  340 RMS= 0.93304E-03 Markov E=    -418.8198792     t=   836479.0
Qu     207839 E=     -418.8198868204 steps=  308 RMS= 0.87652E-03 Markov E=    -418.8198792     t=   836479.8
Qu     207840 E=     -418.8199006250 steps=  395 RMS= 0.99067E-03 Markov E=    -418.8198868     t=   836481.0
Qu     207841 E=     -399.7798382522 steps=  501 RMS= 0.95724E-03 Markov E=    -418.8199006     t=   836482.7
Qu     207842 E=     -417.4912031838 steps=  481 RMS= 0.93990E-03 Markov E=    -418.8199006     t=   836484.3
Qu     207843 E=     -417.4912081309 steps=  478 RMS= 0.94959E-03 Markov E=    -417.4912032     t=   836485.9
Qu     207844 E=     -417.4912092365 steps=  494 RMS= 0.94104E-03 Markov E=    -417.4912081     t=   836487.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207845  did not converge
Qu     207845 E=   557874.1576530974 steps= 4064 RMS= 0.43262E-02 Markov E=    -417.4912092     t=   836509.9
Qu     207846 E=     -415.8560367837 steps=  423 RMS= 0.92870E-03 Markov E=    -417.4912092     t=   836511.2
Qu     207847 E=     -417.4912033096 steps=  353 RMS= 0.81474E-03 Markov E=    -417.4912092     t=   836512.2
Qu     207848 E=     -410.0928502414 steps=  468 RMS= 0.98204E-03 Markov E=    -417.4912033     t=   836513.8
Qu     207849 E=     -417.4912051417 steps=  311 RMS= 0.92248E-03 Markov E=    -417.4912033     t=   836514.7
Qu     207850 E=     -417.5394374957 steps=  472 RMS= 0.86789E-03 Markov E=    -417.4912051     t=   836516.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     207851 E=     -417.5394385483 steps=  317 RMS= 0.91058E-03 Markov E=    -417.5394375     t=   836517.1
Qu     207852 E=     -417.4911678622 steps=  594 RMS= 0.80425E-03 Markov E=    -417.5394385     t=   836519.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207853  did not converge
Qu     207853 E=  1004235.8363054000 steps= 6410 RMS= 0.10000E-01 Markov E=    -417.4911679     t=   836555.8
Qu     207854 E=     -416.4575662692 steps=  595 RMS= 0.78110E-03 Markov E=    -417.4911679     t=   836558.1
Qu     207855 E=     -414.0581042558 steps=  718 RMS= 0.76653E-03 Markov E=    -416.4575663     t=   836561.1
Qu     207856 E=     -416.4576569595 steps=  415 RMS= 0.95694E-03 Markov E=    -416.4575663     t=   836562.4
Qu     207857 E=     -409.8893462788 steps=  471 RMS= 0.88838E-03 Markov E=    -416.4576570     t=   836564.0
Qu     207858 E=     -412.3966239280 steps=  520 RMS= 0.96164E-03 Markov E=    -416.4576570     t=   836565.8
Qu     207859 E=     -412.1842142245 steps=  713 RMS= 0.99860E-03 Markov E=    -416.4576570     t=   836568.8
Qu     207860 E=     -404.7342910175 steps=  908 RMS= 0.91012E-03 Markov E=    -416.4576570     t=   836572.8
Qu     207861 E=     -401.6525263627 steps= 1227 RMS= 0.98321E-03 Markov E=    -416.4576570     t=   836578.5
Qu     207862 E=     -416.4576655916 steps=  520 RMS= 0.90945E-03 Markov E=    -416.4576570     t=   836580.3
Qu     207863 E=     -417.3323078185 steps= 1506 RMS= 0.87949E-03 Markov E=    -416.4576656     t=   836587.8
Qu     207864 E=     -415.1680405736 steps=  807 RMS= 0.68927E-03 Markov E=    -417.3323078     t=   836591.3
Qu     207865 E=     -415.1679029548 steps=  598 RMS= 0.96513E-03 Markov E=    -415.1680406     t=   836593.6
Qu     207866 E=     -402.0820991765 steps=  673 RMS= 0.88490E-03 Markov E=    -415.1679030     t=   836596.3
Qu     207867 E=     -415.1680281971 steps=  559 RMS= 0.74625E-03 Markov E=    -415.1679030     t=   836598.5
Qu     207868 E=     -408.1445639789 steps=  737 RMS= 0.92926E-03 Markov E=    -415.1680282     t=   836601.5
Qu     207869 E=     -413.3733345922 steps=  625 RMS= 0.82125E-03 Markov E=    -415.1680282     t=   836604.0
Qu     207870 E=     -401.9992370812 steps=  826 RMS= 0.91201E-03 Markov E=    -413.3733346     t=   836607.5
Qu     207871 E=     -415.7436418754 steps=  526 RMS= 0.75637E-03 Markov E=    -413.3733346     t=   836609.5
Qu     207872 E=     -390.7770300805 steps=  668 RMS= 0.96883E-03 Markov E=    -415.7436419     t=   836612.1
Qu     207873 E=     -410.4596812554 steps=  556 RMS= 0.89141E-03 Markov E=    -415.7436419     t=   836614.2
Qu     207874 E=     -415.7436481745 steps=  491 RMS= 0.80920E-03 Markov E=    -415.7436419     t=   836615.9
Qu     207875 E=     -415.1454255601 steps=  495 RMS= 0.93707E-03 Markov E=    -415.7436482     t=   836617.6
Qu     207876 E=     -413.2295245624 steps=  476 RMS= 0.91344E-03 Markov E=    -415.1454256     t=   836619.1
Qu     207877 E=     -415.7436332951 steps=  329 RMS= 0.88564E-03 Markov E=    -415.1454256     t=   836620.1
Qu     207878 E=     -414.5293635642 steps=  433 RMS= 0.76624E-03 Markov E=    -415.7436333     t=   836621.4
Qu     207879 E=     -415.3045315880 steps=  441 RMS= 0.94159E-03 Markov E=    -415.7436333     t=   836622.9
Qu     207880 E=     -417.4911670948 steps=  786 RMS= 0.93328E-03 Markov E=    -415.7436333     t=   836626.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207881  did not converge
Qu     207881 E=  1004232.8789931960 steps= 5744 RMS= 0.17679E-01 Markov E=    -417.4911671     t=   836659.2
Qu     207882 E=     -418.2662373321 steps=  366 RMS= 0.85876E-03 Markov E=    -417.4911671     t=   836660.3
Qu     207883 E=     -414.4179289703 steps=  494 RMS= 0.76756E-03 Markov E=    -418.2662373     t=   836662.0
Qu     207884 E=     -417.4912023250 steps=  421 RMS= 0.82244E-03 Markov E=    -418.2662373     t=   836663.3
Qu     207885 E=     -409.3875529810 steps=  334 RMS= 0.85049E-03 Markov E=    -417.4912023     t=   836664.3
Qu     207886 E=     -417.4912056258 steps=  493 RMS= 0.87928E-03 Markov E=    -417.4912023     t=   836666.0
Qu     207887 E=     -404.9379379353 steps=  436 RMS= 0.91353E-03 Markov E=    -417.4912056     t=   836667.4
Qu     207888 E=     -415.1680829664 steps=  393 RMS= 0.91735E-03 Markov E=    -417.4912056     t=   836668.6
Qu     207889 E=     -398.4128716853 steps=  679 RMS= 0.95663E-03 Markov E=    -415.1680830     t=   836671.2
Qu     207890 E=     -406.5598321021 steps=  498 RMS= 0.97670E-03 Markov E=    -415.1680830     t=   836673.0
Qu     207891 E=     -396.5071623740 steps=  653 RMS= 0.92545E-03 Markov E=    -415.1680830     t=   836675.6
Qu     207892 E=     -402.2062458024 steps=  390 RMS= 0.97882E-03 Markov E=    -415.1680830     t=   836676.7
Qu     207893 E=     -415.1680789917 steps=  420 RMS= 0.97130E-03 Markov E=    -415.1680830     t=   836678.0
Qu     207894 E=     -408.4863974423 steps=  447 RMS= 0.97982E-03 Markov E=    -415.1680790     t=   836679.5
Qu     207895 E=     -390.4988205484 steps=  715 RMS= 0.87037E-03 Markov E=    -415.1680790     t=   836682.5
Qu     207896 E=     -416.4577754861 steps=  503 RMS= 0.92295E-03 Markov E=    -415.1680790     t=   836684.2
Qu     207897 E=     -408.7471483781 steps=  748 RMS= 0.99547E-03 Markov E=    -416.4577755     t=   836687.4
Qu     207898 E=     -415.0408865697 steps=  616 RMS= 0.81738E-03 Markov E=    -416.4577755     t=   836689.9
Qu     207899 E=     -393.9277641291 steps=  580 RMS= 0.98433E-03 Markov E=    -416.4577755     t=   836692.0
Qu     207900 E=     -397.3289123636 steps=  679 RMS= 0.90473E-03 Markov E=    -416.4577755     t=   836694.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     207901 E=     -416.9886964044 steps=  360 RMS= 0.90346E-03 Markov E=    -416.4577755     t=   836695.9
Qu     207902 E=     -409.2464823818 steps=  352 RMS= 0.96530E-03 Markov E=    -416.9886964     t=   836696.9
Qu     207903 E=     -407.8231635722 steps=  441 RMS= 0.92328E-03 Markov E=    -416.9886964     t=   836698.3
Qu     207904 E=     -416.9887251842 steps=  384 RMS= 0.91734E-03 Markov E=    -416.9886964     t=   836699.5
Qu     207905 E=     -416.8559324124 steps=  791 RMS= 0.86465E-03 Markov E=    -416.9887252     t=   836702.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207906  did not converge
Qu     207906 E=   406033.6570240300 steps= 8008 RMS= 0.99591E-02 Markov E=    -416.8559324     t=   836747.7
Qu     207907 E=     -410.2303081007 steps=  459 RMS= 0.99574E-03 Markov E=    -416.8559324     t=   836749.3
Qu     207908 E=     -418.0852863788 steps=  543 RMS= 0.94299E-03 Markov E=    -416.8559324     t=   836751.3
Qu     207909 E=     -405.8641748529 steps=  439 RMS= 0.82110E-03 Markov E=    -418.0852864     t=   836752.7
Qu     207910 E=     -414.6818608844 steps=  612 RMS= 0.99214E-03 Markov E=    -418.0852864     t=   836755.0
Qu     207911 E=     -410.9999586253 steps=  404 RMS= 0.89373E-03 Markov E=    -414.6818609     t=   836756.3
Qu     207912 E=     -417.8283234930 steps=  358 RMS= 0.96774E-03 Markov E=    -414.6818609     t=   836757.3
Qu     207913 E=     -418.0852437025 steps=  372 RMS= 0.93596E-03 Markov E=    -417.8283235     t=   836758.4
Qu     207914 E=     -408.8722286780 steps=  530 RMS= 0.92117E-03 Markov E=    -418.0852437     t=   836760.2
Qu     207915 E=     -418.0852594159 steps=  323 RMS= 0.95776E-03 Markov E=    -418.0852437     t=   836761.1
Qu     207916 E=     -418.0852785475 steps=  668 RMS= 0.95811E-03 Markov E=    -418.0852594     t=   836763.8
Qu     207917 E=     -397.2429246475 steps=  488 RMS= 0.97349E-03 Markov E=    -418.0852785     t=   836765.4
Qu     207918 E=     -418.0852504507 steps=  301 RMS= 0.96109E-03 Markov E=    -418.0852785     t=   836766.2
Qu     207919 E=     -415.4187848730 steps=  712 RMS= 0.68262E-03 Markov E=    -418.0852505     t=   836769.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207920  did not converge
Qu     207920 E=   431820.7762720537 steps= 5996 RMS= 0.25407E-01 Markov E=    -415.4187849     t=   836802.5
Qu     207921 E=     -415.6857893081 steps=  329 RMS= 0.90179E-03 Markov E=    -415.4187849     t=   836803.4
Qu     207922 E=     -418.2475518505 steps=  674 RMS= 0.99342E-03 Markov E=    -415.6857893     t=   836806.1
Qu     207923 E=     -414.7166322544 steps=  719 RMS= 0.90790E-03 Markov E=    -418.2475519     t=   836809.0
Qu     207924 E=     -418.4020561683 steps=  373 RMS= 0.90768E-03 Markov E=    -418.2475519     t=   836810.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  207925  did not converge
Qu     207925 E=   557866.7172503037 steps= 6736 RMS= 0.14401E-01 Markov E=    -418.4020562     t=   836848.2
Qu     207926 E=     -399.6529208644 steps=  745 RMS= 0.72257E-03 Markov E=    -418.4020562     t=   836851.3
Qu     207927 E=     -416.3836512078 steps=  379 RMS= 0.98114E-03 Markov E=    -418.4020562     t=   836852.5
Qu     207928 E=     -418.4020605830 steps=  320 RMS= 0.82412E-03 Markov E=    -418.4020562     t=   836853.4
Qu     207929 E=     -415.6621022537 steps=  532 RMS= 0.77474E-03 Markov E=    -418.4020606     t=   836855.3
Qu     207930 E=     -394.9687226748 steps=  510 RMS= 0.99298E-03 Markov E=    -418.4020606     t=   836857.1
Qu     207931 E=     -406.9472953755 steps=  663 RMS= 0.99738E-03 Markov E=    -418.4020606     t=   836859.8
Qu     207932 E=     -418.7366017296 steps=  441 RMS= 0.90510E-03 Markov E=    -418.4020606     t=   836861.3
Qu     207933 E=     -415.6858032306 steps=  475 RMS= 0.91399E-03 Markov E=    -418.7366017     t=   836862.9
Qu     207934 E=     -415.4180305989 steps=  462 RMS= 0.77948E-03 Markov E=    -418.7366017     t=   836864.4
Qu     207935 E=     -399.7450921124 steps=  773 RMS= 0.96469E-03 Markov E=    -418.7366017     t=   836867.8
Qu     207936 E=     -418.1228247171 steps=  409 RMS= 0.83924E-03 Markov E=    -418.7366017     t=   836869.1
Qu     207937 E=     -409.1909113866 steps=  352 RMS= 0.92647E-03 Markov E=    -418.1228247     t=   836870.1
Qu     207938 E=     -416.6029810820 steps=  522 RMS= 0.88853E-03 Markov E=    -418.1228247     t=   836872.0
Qu     207939 E=     -396.8226455277 steps=  737 RMS= 0.53232E-03 Markov E=    -418.1228247     t=   836874.9
Qu     207940 E=     -415.4490594053 steps=  583 RMS= 0.98146E-03 Markov E=    -418.1228247     t=   836877.1
Qu     207941 E=     -418.7365926775 steps=  321 RMS= 0.64926E-03 Markov E=    -418.1228247     t=   836878.0
Qu     207942 E=     -415.6857984992 steps=  430 RMS= 0.88817E-03 Markov E=    -418.7365927     t=   836879.3
Qu     207943 E=     -392.3586312449 steps=  511 RMS= 0.83642E-03 Markov E=    -418.7365927     t=   836881.1
Qu     207944 E=     -416.9887225057 steps=  349 RMS= 0.98204E-03 Markov E=    -418.7365927     t=   836882.1
Qu     207945 E=     -375.5410556994 steps=  560 RMS= 0.96249E-03 Markov E=    -416.9887225     t=   836884.1
Qu     207946 E=     -406.4037442982 steps=  733 RMS= 0.70156E-03 Markov E=    -416.9887225     t=   836887.2
Qu     207947 E=     -412.3572337080 steps=  734 RMS= 0.54360E-03 Markov E=    -416.9887225     t=   836890.2
Qu     207948 E=     -398.8642506544 steps=  686 RMS= 0.83464E-03 Markov E=    -416.9887225     t=   836892.9
Qu     207949 E=     -414.7953550648 steps=  578 RMS= 0.79690E-03 Markov E=    -416.9887225     t=   836895.1
Qu     207950 E=     -414.7953403843 steps=  345 RMS= 0.89471E-03 Markov E=    -414.7953551     t=   836896.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     207951 E=     -415.6858047532 steps=  517 RMS= 0.88210E-03 Markov E=    -414.7953404     t=   836897.9
Qu     207952 E=     -414.2034965787 steps=  480 RMS= 0.86100E-03 Markov E=    -415.6858048     t=   836899.5
Qu     207953 E=     -414.1914710050 steps=  370 RMS= 0.94282E-03 Markov E=    -414.2034966     t=   836900.6
Qu     207954 E=     -414.1927425704 steps=  484 RMS= 0.91860E-03 Markov E=    -414.1914710     t=   836902.2
Qu     207955 E=     -414.1914781660 steps=  380 RMS= 0.93649E-03 Markov E=    -414.1927426     t=   836903.3
Qu     207956 E=     -408.2611579604 steps=  429 RMS= 0.99442E-03 Markov E=    -414.1914782     t=   836904.7
Qu     207957 E=     -414.1914833685 steps=  401 RMS= 0.96314E-03 Markov E=    -414.1914782     t=   836905.9
Qu     207958 E=     -414.1914825198 steps=  403 RMS= 0.97882E-03 Markov E=    -414.1914834     t=   836907.1
Qu     207959 E=     -415.6857573272 steps=  370 RMS= 0.98469E-03 Markov E=    -414.1914825     t=   836908.2
Qu     207960 E=     -415.6857968170 steps=  503 RMS= 0.92038E-03 Markov E=    -415.6857573     t=   836910.0
Qu     207961 E=     -418.3533282783 steps=  415 RMS= 0.97790E-03 Markov E=    -415.6857968     t=   836911.3
Qu     207962 E=     -413.7377148046 steps=  462 RMS= 0.90505E-03 Markov E=    -418.3533283     t=   836912.9
Qu     207963 E=     -418.7365921380 steps=  341 RMS= 0.81718E-03 Markov E=    -418.3533283     t=   836913.7
Qu     207964 E=     -415.4043969201 steps=  441 RMS= 0.93738E-03 Markov E=    -418.7365921     t=   836915.0
Qu     207965 E=     -409.2478819625 steps=  458 RMS= 0.84138E-03 Markov E=    -418.7365921     t=   836916.3
Qu     207966 E=     -415.6857923669 steps=  427 RMS= 0.91673E-03 Markov E=    -418.7365921     t=   836917.5
Qu     207967 E=     -410.7832755067 steps=  526 RMS= 0.86944E-03 Markov E=    -418.7365921     t=   836919.1
Qu     207968 E=     -402.1104637448 steps=  498 RMS= 0.94184E-03 Markov E=    -410.7832755     t=   836920.6
Qu     207969 E=     -418.7365982057 steps=  372 RMS= 0.98946E-03 Markov E=    -410.7832755     t=   836921.6
Qu     207970 E=     -416.8739254567 steps=  441 RMS= 0.98180E-03 Markov E=    -418.7365982     t=   836922.8
Qu     207971 E=     -416.8739365308 steps=  337 RMS= 0.97163E-03 Markov E=    -416.8739255     t=   836923.7
Qu     207972 E=     -403.0064946994 steps=  587 RMS= 0.98227E-03 Markov E=    -416.8739365     t=   836925.6
Qu     207973 E=     -395.4050457797 steps=  446 RMS= 0.70964E-03 Markov E=    -416.8739365     t=   836926.8
Qu     207974 E=     -397.1506629336 steps=  627 RMS= 0.87670E-03 Markov E=    -416.8739365     t=   836928.8
Qu     207975 E=     2082.9525287163 steps=  484 RMS= 0.89504E-03 Markov E=    -416.8739365     t=   836930.3
Qu     207976 E=     -416.8739422612 steps=  361 RMS= 0.86539E-03 Markov E=    -416.8739365     t=   836931.2
Qu     207977 E=     -413.5722199887 steps=  558 RMS= 0.88209E-03 Markov E=    -416.8739423     t=   836933.0
Qu     207978 E=     -402.3317821365 steps=  598 RMS= 0.92568E-03 Markov E=    -416.8739423     t=   836934.9
Qu     207979 E=     -416.8739247082 steps=  368 RMS= 0.95960E-03 Markov E=    -416.8739423     t=   836935.9
Qu     207980 E=     -416.8739299345 steps=  369 RMS= 0.94199E-03 Markov E=    -416.8739247     t=   836936.9
Qu     207981 E=     -399.3787592018 steps=  489 RMS= 0.91963E-03 Markov E=    -416.8739299     t=   836938.3
Qu     207982 E=     -416.8739439000 steps=  580 RMS= 0.82402E-03 Markov E=    -416.8739299     t=   836940.1
Qu     207983 E=     -416.8739300200 steps=  371 RMS= 0.98977E-03 Markov E=    -416.8739439     t=   836941.1
Qu     207984 E=     -419.9313263873 steps=  312 RMS= 0.92359E-03 Markov E=    -416.8739300     t=   836941.9
Qu     207985 E=     2098.5761710307 steps=  535 RMS= 0.88216E-03 Markov E=    -419.9313264     t=   836943.5
Qu     207986 E=     -408.8497817066 steps=  415 RMS= 0.96915E-03 Markov E=    -419.9313264     t=   836944.7
Qu     207987 E=     -419.9313150732 steps=  283 RMS= 0.89798E-03 Markov E=    -419.9313264     t=   836945.4
Qu     207988 E=     -419.9313505667 steps=  311 RMS= 0.73399E-03 Markov E=    -419.9313151     t=   836946.1
Qu     207989 E=     -403.0242517275 steps=  454 RMS= 0.85877E-03 Markov E=    -419.9313506     t=   836947.4
Qu     207990 E=     -416.6029766387 steps=  388 RMS= 0.87746E-03 Markov E=    -419.9313506     t=   836948.4
Qu     207991 E=     -416.6029446669 steps=  363 RMS= 0.97763E-03 Markov E=    -416.6029766     t=   836949.4
Qu     207992 E=     -392.0607218059 steps=  664 RMS= 0.81558E-03 Markov E=    -416.6029447     t=   836951.6
Qu     207993 E=     2077.3149582532 steps=  860 RMS= 0.90877E-03 Markov E=    -416.6029447     t=   836954.6
Qu     207994 E=     -416.6029423473 steps=  381 RMS= 0.94121E-03 Markov E=    -416.6029447     t=   836955.6
Qu     207995 E=     -400.3838800800 steps=  636 RMS= 0.82776E-03 Markov E=    -416.6029423     t=   836957.6
Qu     207996 E=     -397.1504962884 steps=  814 RMS= 0.69988E-03 Markov E=    -416.6029423     t=   836960.4
Qu     207997 E=     -405.5868104684 steps=  673 RMS= 0.64066E-03 Markov E=    -416.6029423     t=   836962.7
Qu     207998 E=     -416.8739345231 steps=  325 RMS= 0.96753E-03 Markov E=    -416.6029423     t=   836963.5
Qu     207999 E=     -399.7363491117 steps=  667 RMS= 0.99307E-03 Markov E=    -416.8739345     t=   836965.7
Qu     208000 E=     -416.8739361289 steps=  444 RMS= 0.98123E-03 Markov E=    -416.8739345     t=   836967.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     208001 E=     -419.9313545614 steps=  388 RMS= 0.99262E-03 Markov E=    -416.8739361     t=   836968.1
Qu     208002 E=     -419.9313590331 steps=  736 RMS= 0.94793E-03 Markov E=    -419.9313546     t=   836970.7
Qu     208003 E=     -411.6254646925 steps=  448 RMS= 0.80773E-03 Markov E=    -419.9313590     t=   836971.9
Qu     208004 E=     -410.4428344957 steps=  425 RMS= 0.73793E-03 Markov E=    -419.9313590     t=   836973.1
Qu     208005 E=     -391.1902443587 steps=  579 RMS= 0.86130E-03 Markov E=    -419.9313590     t=   836975.0
Qu     208006 E=     -398.7994369918 steps=  799 RMS= 0.92618E-03 Markov E=    -419.9313590     t=   836977.7
Qu     208007 E=     -390.6391167332 steps=  452 RMS= 0.99185E-03 Markov E=    -419.9313590     t=   836979.0
Qu     208008 E=     -397.7690067028 steps=  851 RMS= 0.88447E-03 Markov E=    -419.9313590     t=   836982.0
Qu     208009 E=     -412.8142780619 steps=  465 RMS= 0.92072E-03 Markov E=    -419.9313590     t=   836983.3
Qu     208010 E=     -411.6254512110 steps=  461 RMS= 0.98055E-03 Markov E=    -419.9313590     t=   836984.6
Qu     208011 E=     -404.7392848458 steps=  516 RMS= 0.68860E-03 Markov E=    -419.9313590     t=   836986.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208012  did not converge
Qu     208012 E=  1016133.3971407780 steps=  237 RMS=  44573.     Markov E=    -419.9313590     t=   836987.8
Qu     208013 E=     -417.3045593870 steps=  464 RMS= 0.92161E-03 Markov E=    -419.9313590     t=   836989.1
Qu     208014 E=     -419.9313601793 steps=  353 RMS= 0.88586E-03 Markov E=    -419.9313590     t=   836990.1
Qu     208015 E=     -419.9313373860 steps=  411 RMS= 0.79473E-03 Markov E=    -419.9313602     t=   836991.2
Qu     208016 E=     -400.7155046240 steps=  493 RMS= 0.89528E-03 Markov E=    -419.9313374     t=   836992.7
Qu     208017 E=     -395.3528095412 steps=  499 RMS= 0.75366E-03 Markov E=    -419.9313374     t=   836994.1
Qu     208018 E=     -398.5800085678 steps=  501 RMS= 0.90354E-03 Markov E=    -419.9313374     t=   836995.6
Qu     208019 E=     -416.8739490094 steps=  441 RMS= 0.96282E-03 Markov E=    -419.9313374     t=   836996.8
Qu     208020 E=     -419.9313114127 steps=  261 RMS= 0.10000E-02 Markov E=    -419.9313374     t=   836997.4
Qu     208021 E=     3269.9725059703 steps=  724 RMS= 0.93224E-03 Markov E=    -419.9313114     t=   836999.7
Qu     208022 E=     -411.6293752556 steps=  687 RMS= 0.77176E-03 Markov E=    -419.9313114     t=   837002.0
Qu     208023 E=     -416.6029739246 steps=  405 RMS= 0.81578E-03 Markov E=    -419.9313114     t=   837003.1
Qu     208024 E=     -414.3776200398 steps=  526 RMS= 0.92766E-03 Markov E=    -419.9313114     t=   837004.7
Qu     208025 E=     -416.8740138386 steps=  485 RMS= 0.86889E-03 Markov E=    -419.9313114     t=   837006.2
Qu     208026 E=     -398.1014896325 steps=  623 RMS= 0.81900E-03 Markov E=    -416.8740138     t=   837008.2
Qu     208027 E=     -404.6685281219 steps=  707 RMS= 0.84226E-03 Markov E=    -416.8740138     t=   837010.6
Qu     208028 E=     -416.6029379408 steps=  436 RMS= 0.99892E-03 Markov E=    -416.8740138     t=   837011.8
Qu     208029 E=     -411.6293417966 steps=  486 RMS= 0.89460E-03 Markov E=    -416.6029379     t=   837013.3
Qu     208030 E=     -416.8739256330 steps=  421 RMS= 0.86742E-03 Markov E=    -416.6029379     t=   837014.4
Qu     208031 E=     -400.4644800903 steps=  508 RMS= 0.86176E-03 Markov E=    -416.8739256     t=   837016.0
Qu     208032 E=     -416.8739338595 steps=  374 RMS= 0.94672E-03 Markov E=    -416.8739256     t=   837017.0
Qu     208033 E=     -416.8739393834 steps=  448 RMS= 0.93371E-03 Markov E=    -416.8739339     t=   837018.2
Qu     208034 E=     -414.7929231097 steps=  572 RMS= 0.99548E-03 Markov E=    -416.8739394     t=   837020.0
Qu     208035 E=     -398.3670155075 steps= 1039 RMS= 0.66707E-03 Markov E=    -416.8739394     t=   837023.9
Qu     208036 E=     -416.8739463890 steps=  396 RMS= 0.99238E-03 Markov E=    -416.8739394     t=   837025.0
Qu     208037 E=     -416.8820367169 steps=  423 RMS= 0.87820E-03 Markov E=    -416.8739464     t=   837026.1
Qu     208038 E=     -415.6398145855 steps=  609 RMS= 0.77294E-03 Markov E=    -416.8820367     t=   837028.1
Qu     208039 E=     -399.9398039403 steps=  746 RMS= 0.57681E-03 Markov E=    -416.8820367     t=   837030.7
Qu     208040 E=     -419.9313559065 steps=  498 RMS= 0.90333E-03 Markov E=    -416.8820367     t=   837032.2
Qu     208041 E=     -416.6029830619 steps=  508 RMS= 0.97245E-03 Markov E=    -419.9313559     t=   837033.8
Qu     208042 E=     -414.8020683045 steps=  735 RMS= 0.96324E-03 Markov E=    -419.9313559     t=   837036.3
Qu     208043 E=     -419.9313391917 steps=  320 RMS= 0.97449E-03 Markov E=    -419.9313559     t=   837037.1
Qu     208044 E=     -419.9313175651 steps=  338 RMS= 0.82125E-03 Markov E=    -419.9313392     t=   837038.0
Qu     208045 E=     -399.5324285241 steps=  615 RMS= 0.98934E-03 Markov E=    -419.9313176     t=   837040.0
Qu     208046 E=     -419.4608836872 steps=  395 RMS= 0.91225E-03 Markov E=    -419.9313176     t=   837041.1
Qu     208047 E=     -406.2759331002 steps=  766 RMS= 0.83595E-03 Markov E=    -419.4608837     t=   837043.8
Qu     208048 E=     -415.6315340021 steps=  493 RMS= 0.93685E-03 Markov E=    -419.4608837     t=   837045.3
Qu     208049 E=     -416.8739452326 steps=  446 RMS= 0.91593E-03 Markov E=    -415.6315340     t=   837046.6
Qu     208050 E=     -416.6029636952 steps=  484 RMS= 0.96457E-03 Markov E=    -416.8739452     t=   837048.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     208051 E=     -396.4246075700 steps=  514 RMS= 0.66783E-03 Markov E=    -416.6029637     t=   837049.5
Qu     208052 E=     -416.8739485171 steps=  370 RMS= 0.77170E-03 Markov E=    -416.6029637     t=   837050.5
Qu     208053 E=     -395.8115692086 steps=  638 RMS= 0.96479E-03 Markov E=    -416.8739485     t=   837052.6
Qu     208054 E=     -415.9880648084 steps=  762 RMS= 0.93746E-03 Markov E=    -416.8739485     t=   837055.2
Qu     208055 E=     -416.6914094856 steps=  374 RMS= 0.85405E-03 Markov E=    -415.9880648     t=   837056.2
Qu     208056 E=     -413.7913819255 steps=  658 RMS= 0.96567E-03 Markov E=    -416.6914095     t=   837058.5
Qu     208057 E=     -398.5042758459 steps=  569 RMS= 0.75783E-03 Markov E=    -416.6914095     t=   837060.3
Qu     208058 E=     -406.3594487779 steps=  743 RMS= 0.77572E-03 Markov E=    -416.6914095     t=   837062.8
Qu     208059 E=     -402.3759753136 steps=  504 RMS= 0.94295E-03 Markov E=    -416.6914095     t=   837064.4
Qu     208060 E=     -406.9476390759 steps=  736 RMS= 0.97763E-03 Markov E=    -416.6914095     t=   837066.9
Qu     208061 E=     -408.4161440799 steps=  584 RMS= 0.82505E-03 Markov E=    -416.6914095     t=   837068.8
Qu     208062 E=     -416.6914109612 steps=  378 RMS= 0.83988E-03 Markov E=    -416.6914095     t=   837069.8
WARNING - Quench  208063  did not converge
Qu     208063 E=   402765.6570429118 steps=10000 RMS= 0.20085E-01 Markov E=    -416.6914110     t=   837114.4
Qu     208064 E=     -413.9285276905 steps=  341 RMS= 0.95320E-03 Markov E=    -416.6914110     t=   837115.3
Qu     208065 E=     -418.8838344698 steps=  393 RMS= 0.92659E-03 Markov E=    -416.6914110     t=   837116.3
Qu     208066 E=     -416.8739516555 steps=  798 RMS= 0.81608E-03 Markov E=    -418.8838345     t=   837119.2
WARNING - Quench  208067  did not converge
Qu     208067 E=  1019772.9204792910 steps=10000 RMS=  2.1171     Markov E=    -418.8838345     t=   837164.2
Qu     208068 E=     -416.6087715261 steps=  531 RMS= 0.84087E-03 Markov E=    -418.8838345     t=   837165.8
Qu     208069 E=     -416.6029498301 steps=  340 RMS= 0.93689E-03 Markov E=    -416.6087715     t=   837166.7
Qu     208070 E=     -398.8233596820 steps=  870 RMS= 0.77617E-03 Markov E=    -416.6029498     t=   837169.9
Qu     208071 E=     -416.8739412452 steps=  417 RMS= 0.99747E-03 Markov E=    -416.6029498     t=   837171.0
Qu     208072 E=     -393.9508769393 steps=  747 RMS= 0.81324E-03 Markov E=    -416.8739412     t=   837173.4
Qu     208073 E=     -418.1588583787 steps=  827 RMS= 0.99742E-03 Markov E=    -416.8739412     t=   837176.4
Qu     208074 E=     -411.0395659858 steps=  465 RMS= 0.87836E-03 Markov E=    -418.1588584     t=   837177.7
Qu     208075 E=     -409.4441612742 steps=  538 RMS= 0.95914E-03 Markov E=    -418.1588584     t=   837179.4
Qu     208076 E=     -416.2368470938 steps=  444 RMS= 0.87572E-03 Markov E=    -418.1588584     t=   837180.7
Qu     208077 E=     -413.3733587486 steps=  253 RMS= 0.93599E-03 Markov E=    -418.1588584     t=   837181.3
Qu     208078 E=     -417.3045494487 steps=  538 RMS= 0.96363E-03 Markov E=    -418.1588584     t=   837183.0
Qu     208079 E=     -396.6426375849 steps=  653 RMS= 0.84509E-03 Markov E=    -417.3045494     t=   837185.1
WARNING - Quench  208080  did not converge
Qu     208080 E=  1063045.4960395250 steps=10000 RMS=  18.605     Markov E=    -417.3045494     t=   837230.3
Qu     208081 E=     -414.6827633593 steps=  878 RMS= 0.98882E-03 Markov E=    -417.3045494     t=   837233.4
Qu     208082 E=     2086.1101714297 steps=  743 RMS= 0.88372E-03 Markov E=    -414.6827634     t=   837236.0
Qu     208083 E=     -400.0279126239 steps=  642 RMS= 0.86913E-03 Markov E=    -414.6827634     t=   837238.1
Qu     208084 E=     -414.6818609025 steps=  435 RMS= 0.95526E-03 Markov E=    -414.6827634     t=   837239.3
Qu     208085 E=     -414.8683893604 steps=  438 RMS= 0.82934E-03 Markov E=    -414.6818609     t=   837240.6
Qu     208086 E=     -404.3834324390 steps=  574 RMS= 0.92262E-03 Markov E=    -414.8683894     t=   837242.4
WARNING - Quench  208087  did not converge
Qu     208087 E=  1004228.4959993740 steps=10000 RMS= 0.35073E-01 Markov E=    -414.8683894     t=   837288.0
Qu     208088 E=     -398.0698228804 steps=  735 RMS= 0.93473E-03 Markov E=    -414.8683894     t=   837290.5
Qu     208089 E=     -408.7718890093 steps=  524 RMS= 0.91743E-03 Markov E=    -414.8683894     t=   837292.1
Qu     208090 E=     -414.8683931347 steps=  278 RMS= 0.74061E-03 Markov E=    -414.8683894     t=   837292.8
Qu     208091 E=     -393.3283927690 steps=  611 RMS= 0.93677E-03 Markov E=    -414.8683931     t=   837294.7
Qu     208092 E=     2086.0184045728 steps=  479 RMS= 0.63878E-03 Markov E=    -414.8683931     t=   837296.0
Qu     208093 E=     -414.6817989697 steps=  601 RMS= 0.81919E-03 Markov E=    -414.8683931     t=   837298.0
Qu     208094 E=     -415.4179991158 steps=  392 RMS= 0.94122E-03 Markov E=    -414.6817990     t=   837299.1
Qu     208095 E=     -415.4180071477 steps=  337 RMS= 0.79891E-03 Markov E=    -415.4179991     t=   837299.9
Qu     208096 E=     -414.5644554142 steps=  436 RMS= 0.96804E-03 Markov E=    -415.4180071     t=   837301.2
Qu     208097 E=     -415.4180190988 steps=  384 RMS= 0.61762E-03 Markov E=    -415.4180071     t=   837302.2
Qu     208098 E=     -415.4180248750 steps=  416 RMS= 0.94347E-03 Markov E=    -415.4180191     t=   837303.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208099  did not converge
Qu     208099 E=   431821.2289318913 steps= 8875 RMS= 0.32671E-02 Markov E=    -415.4180249     t=   837343.7
Qu     208100 E=     -412.9187002170 steps=  509 RMS= 0.92190E-03 Markov E=    -415.4180249     t=   837345.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     208101 E=     -415.4180164302 steps=  429 RMS= 0.83484E-03 Markov E=    -415.4180249     t=   837346.5
Qu     208102 E=     -415.4180155839 steps=  400 RMS= 0.85119E-03 Markov E=    -415.4180164     t=   837347.6
Qu     208103 E=     -396.5404915581 steps=  898 RMS= 0.97586E-03 Markov E=    -415.4180156     t=   837350.8
Qu     208104 E=     -384.4857337163 steps=  669 RMS= 0.97195E-03 Markov E=    -415.4180156     t=   837352.9
Qu     208105 E=     -401.5526839325 steps=  732 RMS= 0.99185E-03 Markov E=    -415.4180156     t=   837355.5
Qu     208106 E=     -397.1231228629 steps=  426 RMS= 0.85863E-03 Markov E=    -415.4180156     t=   837356.7
Qu     208107 E=     2087.6048696665 steps=  758 RMS= 0.81188E-03 Markov E=    -415.4180156     t=   837359.3
Qu     208108 E=     -414.6951546312 steps=  699 RMS= 0.92209E-03 Markov E=    -415.4180156     t=   837361.7
Qu     208109 E=     -414.6951433969 steps=  532 RMS= 0.98888E-03 Markov E=    -414.6951546     t=   837363.4
Qu     208110 E=     -412.1507310386 steps=  464 RMS= 0.93740E-03 Markov E=    -414.6951434     t=   837364.7
Qu     208111 E=     -414.6950404558 steps=  368 RMS= 0.95051E-03 Markov E=    -414.6951434     t=   837365.7
Qu     208112 E=     -414.6950678580 steps=  357 RMS= 0.93546E-03 Markov E=    -414.6950405     t=   837366.7
Qu     208113 E=     -408.9570415565 steps=  784 RMS= 0.82578E-03 Markov E=    -414.6950679     t=   837369.5
Qu     208114 E=     -410.8683878239 steps=  429 RMS= 0.87995E-03 Markov E=    -414.6950679     t=   837370.7
Qu     208115 E=     -411.7344725351 steps=  467 RMS= 0.98544E-03 Markov E=    -414.6950679     t=   837372.0
Qu     208116 E=     -412.1507017175 steps=  547 RMS= 0.97952E-03 Markov E=    -414.6950679     t=   837373.7
Qu     208117 E=     -412.1507223363 steps=  610 RMS= 0.98424E-03 Markov E=    -412.1507017     t=   837375.7
Qu     208118 E=     -412.1507339006 steps=  427 RMS= 0.66891E-03 Markov E=    -412.1507223     t=   837376.9
Qu     208119 E=     -372.9340115764 steps=  793 RMS= 0.91698E-03 Markov E=    -412.1507339     t=   837379.6
Qu     208120 E=     -412.1506697716 steps=  409 RMS= 0.83636E-03 Markov E=    -412.1507339     t=   837380.8
Qu     208121 E=     -404.3546148546 steps=  429 RMS= 0.87979E-03 Markov E=    -412.1506698     t=   837381.9
Qu     208122 E=     -412.1507170597 steps=  525 RMS= 0.96705E-03 Markov E=    -412.1506698     t=   837383.5
Qu     208123 E=     -412.1931903691 steps=  484 RMS= 0.77767E-03 Markov E=    -412.1507171     t=   837385.0
Qu     208124 E=     -415.4187061327 steps=  688 RMS= 0.64325E-03 Markov E=    -412.1931904     t=   837387.3
Qu     208125 E=     -415.4180179455 steps=  503 RMS= 0.86206E-03 Markov E=    -415.4187061     t=   837388.8
Qu     208126 E=     -415.6857911072 steps=  394 RMS= 0.85455E-03 Markov E=    -415.4180179     t=   837389.8
Qu     208127 E=     -410.5641912696 steps=  614 RMS= 0.89925E-03 Markov E=    -415.6857911     t=   837391.8
Qu     208128 E=     -415.6857750083 steps=  287 RMS= 0.99570E-03 Markov E=    -415.6857911     t=   837392.5
Qu     208129 E=     -398.8752220467 steps=  600 RMS= 0.97456E-03 Markov E=    -415.6857750     t=   837394.5
Qu     208130 E=     -415.8760991401 steps=  656 RMS= 0.88764E-03 Markov E=    -415.6857750     t=   837396.7
Qu     208131 E=     -390.9200656174 steps=  441 RMS= 0.96197E-03 Markov E=    -415.8760991     t=   837397.9
Qu     208132 E=     -414.6508822076 steps=  382 RMS= 0.78262E-03 Markov E=    -415.8760991     t=   837399.0
Qu     208133 E=     -419.0630585036 steps=  394 RMS= 0.94705E-03 Markov E=    -415.8760991     t=   837400.1
Qu     208134 E=     -412.6519974928 steps=  887 RMS= 0.78392E-03 Markov E=    -419.0630585     t=   837403.1
Qu     208135 E=     -413.8822184846 steps=  426 RMS= 0.97902E-03 Markov E=    -419.0630585     t=   837404.3
Qu     208136 E=     -413.5096210666 steps=  624 RMS= 0.99712E-03 Markov E=    -419.0630585     t=   837406.3
Qu     208137 E=     -395.2792107914 steps=  808 RMS= 0.92470E-03 Markov E=    -419.0630585     t=   837409.2
Qu     208138 E=     -408.9734320797 steps=  790 RMS= 0.96693E-03 Markov E=    -419.0630585     t=   837412.0
Qu     208139 E=     -414.0772902821 steps=  495 RMS= 0.80664E-03 Markov E=    -419.0630585     t=   837413.4
Qu     208140 E=     -415.8787368797 steps=  656 RMS= 0.99011E-03 Markov E=    -419.0630585     t=   837415.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208141  did not converge
Qu     208141 E=   609767.8659653150 steps= 6338 RMS= 0.12943E-01 Markov E=    -419.0630585     t=   837444.3
Qu     208142 E=     -399.2076825740 steps=  891 RMS= 0.87326E-03 Markov E=    -419.0630585     t=   837447.5
Qu     208143 E=     -407.8474554095 steps= 1026 RMS= 0.92126E-03 Markov E=    -419.0630585     t=   837451.4
Qu     208144 E=     -413.2379537523 steps=  401 RMS= 0.97718E-03 Markov E=    -419.0630585     t=   837452.5
Qu     208145 E=     -417.0032968089 steps=  463 RMS= 0.91632E-03 Markov E=    -419.0630585     t=   837453.8
Qu     208146 E=     -419.0630537292 steps=  368 RMS= 0.76336E-03 Markov E=    -419.0630585     t=   837454.8
Qu     208147 E=     -406.9189795129 steps=  494 RMS= 0.86891E-03 Markov E=    -419.0630537     t=   837456.3
Qu     208148 E=     -419.0630542023 steps=  329 RMS= 0.83879E-03 Markov E=    -419.0630537     t=   837457.1
Qu     208149 E=     -410.7000579851 steps=  609 RMS= 0.58247E-03 Markov E=    -419.0630542     t=   837459.2
Qu     208150 E=     -419.0630639213 steps=  485 RMS= 0.75787E-03 Markov E=    -419.0630542     t=   837460.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     208151 E=     -414.5442466504 steps=  341 RMS= 0.94128E-03 Markov E=    -419.0630639     t=   837461.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208152  did not converge
Qu     208152 E=   419748.6410733040 steps= 5515 RMS= 0.26846E-01 Markov E=    -414.5442467     t=   837486.1
Qu     208153 E=     -407.2961981368 steps=  634 RMS= 0.78800E-03 Markov E=    -414.5442467     t=   837488.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208154  did not converge
Qu     208154 E=     -412.1790119895 steps=  989 RMS= 0.44684E-02 Markov E=    -414.5442467     t=   837491.9
Qu     208155 E=     -412.5993244269 steps=  865 RMS= 0.94896E-03 Markov E=    -414.5442467     t=   837495.1
Qu     208156 E=     -412.5992759792 steps=  376 RMS= 0.97990E-03 Markov E=    -412.5993244     t=   837496.1
Qu     208157 E=     2083.9034416306 steps=  632 RMS= 0.66418E-03 Markov E=    -412.5992760     t=   837498.2
Qu     208158 E=     -412.5994588731 steps=  823 RMS= 0.92491E-03 Markov E=    -412.5992760     t=   837501.1
Qu     208159 E=     -402.8232657469 steps=  647 RMS= 0.90182E-03 Markov E=    -412.5994589     t=   837503.2
Qu     208160 E=     -412.5993370490 steps=  357 RMS= 0.84416E-03 Markov E=    -412.5994589     t=   837504.2
Qu     208161 E=     2918.4832498047 steps=  595 RMS= 0.99071E-03 Markov E=    -412.5993370     t=   837506.0
Qu     208162 E=     -412.5993238067 steps=  523 RMS= 0.96884E-03 Markov E=    -412.5993370     t=   837507.6
Qu     208163 E=     -412.5993044653 steps=  363 RMS= 0.98659E-03 Markov E=    -412.5993238     t=   837508.6
Qu     208164 E=     -413.1807765753 steps=  914 RMS= 0.75716E-03 Markov E=    -412.5993045     t=   837511.8
Qu     208165 E=     -410.6102684053 steps=  428 RMS= 0.97633E-03 Markov E=    -413.1807766     t=   837513.0
Qu     208166 E=     -398.9856927615 steps=  659 RMS= 0.76651E-03 Markov E=    -413.1807766     t=   837515.2
Qu     208167 E=     -408.0341045536 steps=  800 RMS= 0.96511E-03 Markov E=    -413.1807766     t=   837518.0
Qu     208168 E=     -391.4671471899 steps=  935 RMS= 0.65279E-03 Markov E=    -413.1807766     t=   837521.3
Qu     208169 E=     -412.5993464684 steps=  635 RMS= 0.73908E-03 Markov E=    -413.1807766     t=   837523.4
Qu     208170 E=     -412.6014078784 steps=  834 RMS= 0.81644E-03 Markov E=    -412.5993465     t=   837526.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208171  did not converge
Qu     208171 E=   406029.1333842855 steps= 9202 RMS= 0.53296E-02 Markov E=    -412.6014079     t=   837566.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208172  did not converge
Qu     208172 E=   431823.4046781609 steps= 4004 RMS= 0.18775E-01 Markov E=    -412.6014079     t=   837584.3
Qu     208173 E=     -414.6033732681 steps=  447 RMS= 0.87487E-03 Markov E=    -412.6014079     t=   837585.5
Qu     208174 E=     -385.7745944895 steps=  838 RMS= 0.83083E-03 Markov E=    -414.6033733     t=   837588.5
Qu     208175 E=     -404.5653088751 steps=  841 RMS= 0.72799E-03 Markov E=    -414.6033733     t=   837591.4
Qu     208176 E=     -414.3391568275 steps=  464 RMS= 0.96997E-03 Markov E=    -414.6033733     t=   837592.7
Qu     208177 E=     -397.2343227269 steps=  688 RMS= 0.88711E-03 Markov E=    -414.6033733     t=   837595.0
Qu     208178 E=     -410.5621986678 steps=  733 RMS= 0.98688E-03 Markov E=    -414.6033733     t=   837597.5
Qu     208179 E=     -415.7275331634 steps=  408 RMS= 0.72317E-03 Markov E=    -414.6033733     t=   837598.6
Qu     208180 E=     -387.5507899896 steps=  973 RMS= 0.90893E-03 Markov E=    -415.7275332     t=   837602.1
Qu     208181 E=     -400.2339029262 steps=  696 RMS= 0.81168E-03 Markov E=    -415.7275332     t=   837604.4
Qu     208182 E=     -415.3368783568 steps=  579 RMS= 0.92880E-03 Markov E=    -415.7275332     t=   837606.3
Qu     208183 E=     -374.0312273280 steps=  807 RMS= 0.93656E-03 Markov E=    -415.3368784     t=   837609.1
Qu     208184 E=     -413.7271591698 steps=  706 RMS= 0.93261E-03 Markov E=    -415.3368784     t=   837611.5
Qu     208185 E=     -401.8715814785 steps=  617 RMS= 0.87544E-03 Markov E=    -415.3368784     t=   837613.5
Qu     208186 E=     -393.6656865828 steps=  507 RMS= 0.88347E-03 Markov E=    -415.3368784     t=   837614.9
Qu     208187 E=     -411.7958134968 steps=  493 RMS= 0.99187E-03 Markov E=    -415.3368784     t=   837616.4
Qu     208188 E=     -415.3350290260 steps=  422 RMS= 0.83903E-03 Markov E=    -415.3368784     t=   837617.6
Qu     208189 E=     -415.1492885649 steps=  426 RMS= 0.93878E-03 Markov E=    -415.3350290     t=   837618.8
Qu     208190 E=     -415.1492904268 steps=  445 RMS= 0.80567E-03 Markov E=    -415.3350290     t=   837620.1
Qu     208191 E=     -414.0086728528 steps=  430 RMS= 0.86324E-03 Markov E=    -415.1492904     t=   837621.2
Qu     208192 E=     -399.3688152770 steps=  855 RMS= 0.91560E-03 Markov E=    -414.0086729     t=   837624.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208193  did not converge
Qu     208193 E=   706000.4754640805 steps= 7533 RMS= 0.11124E-01 Markov E=    -414.0086729     t=   837656.7
Qu     208194 E=     -415.4381834374 steps=  610 RMS= 0.90335E-03 Markov E=    -414.0086729     t=   837658.7
Qu     208195 E=     -413.8060173780 steps=  595 RMS= 0.99770E-03 Markov E=    -415.4381834     t=   837660.6
Qu     208196 E=     -413.8281462510 steps=  449 RMS= 0.82964E-03 Markov E=    -413.8060174     t=   837661.9
Qu     208197 E=     -413.8280688803 steps=  431 RMS= 0.85904E-03 Markov E=    -413.8281463     t=   837663.1
Qu     208198 E=     -409.2039485547 steps=  816 RMS= 0.97248E-03 Markov E=    -413.8280689     t=   837665.9
Qu     208199 E=     -410.2620252428 steps=  603 RMS= 0.84952E-03 Markov E=    -409.2039486     t=   837667.8
Qu     208200 E=     -415.6615554933 steps=  435 RMS= 0.99761E-03 Markov E=    -410.2620252     t=   837669.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     208201 E=     -413.1983658191 steps=  374 RMS= 0.68830E-03 Markov E=    -415.6615555     t=   837670.1
Qu     208202 E=     -402.6019552448 steps=  708 RMS= 0.97285E-03 Markov E=    -415.6615555     t=   837672.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208203  did not converge
Qu     208203 E=   413668.9390648277 steps= 6803 RMS= 0.62685E-02 Markov E=    -415.6615555     t=   837702.7
Qu     208204 E=     -408.5355168532 steps=  561 RMS= 0.78260E-03 Markov E=    -415.6615555     t=   837704.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208205  did not converge
Qu     208205 E=   557435.0742616979 steps= 9190 RMS= 0.14839E-01 Markov E=    -415.6615555     t=   837745.8
Qu     208206 E=     -415.6615594018 steps=  477 RMS= 0.86060E-03 Markov E=    -415.6615555     t=   837747.2
Qu     208207 E=     -413.6567954248 steps=  409 RMS= 0.95262E-03 Markov E=    -415.6615594     t=   837748.3
Qu     208208 E=     -411.6893381561 steps=  522 RMS= 0.83664E-03 Markov E=    -415.6615594     t=   837749.9
Qu     208209 E=     -414.1999813088 steps=  478 RMS= 0.98665E-03 Markov E=    -415.6615594     t=   837751.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208210  did not converge
Qu     208210 E=   419750.5953207945 steps= 3916 RMS= 0.81050E-02 Markov E=    -415.6615594     t=   837768.9
Qu     208211 E=     -414.4771706342 steps=  774 RMS= 0.91949E-03 Markov E=    -415.6615594     t=   837771.6
Qu     208212 E=     -390.3178608557 steps=  500 RMS= 0.84067E-03 Markov E=    -414.4771706     t=   837773.1
Qu     208213 E=     -410.0325191930 steps=  488 RMS= 0.99946E-03 Markov E=    -414.4771706     t=   837774.5
Qu     208214 E=     -416.3926702361 steps=  463 RMS= 0.97279E-03 Markov E=    -414.4771706     t=   837775.8
Qu     208215 E=     -392.8444982406 steps=  479 RMS= 0.84660E-03 Markov E=    -416.3926702     t=   837777.2
Qu     208216 E=     -416.1416193420 steps=  451 RMS= 0.84678E-03 Markov E=    -416.3926702     t=   837778.5
Qu     208217 E=     -415.8761146244 steps=  565 RMS= 0.98850E-03 Markov E=    -416.1416193     t=   837780.3
Qu     208218 E=     -405.1357946514 steps=  518 RMS= 0.80515E-03 Markov E=    -416.1416193     t=   837782.0
Qu     208219 E=     -402.3894996586 steps=  502 RMS= 0.98626E-03 Markov E=    -416.1416193     t=   837783.5
Qu     208220 E=     -397.8584216538 steps=  640 RMS= 0.76176E-03 Markov E=    -416.1416193     t=   837785.6
Qu     208221 E=     -408.6628483436 steps=  452 RMS= 0.96312E-03 Markov E=    -416.1416193     t=   837786.8
Qu     208222 E=     -398.9394920292 steps=  525 RMS= 0.94716E-03 Markov E=    -416.1416193     t=   837788.4
Qu     208223 E=     -416.7993146664 steps=  506 RMS= 0.91851E-03 Markov E=    -416.1416193     t=   837789.9
Qu     208224 E=     -411.0007267812 steps=  645 RMS= 0.86436E-03 Markov E=    -416.7993147     t=   837792.0
Qu     208225 E=     2073.0349514806 steps=  627 RMS= 0.93645E-03 Markov E=    -416.7993147     t=   837794.0
Qu     208226 E=     2087.9523844359 steps=  594 RMS= 0.88513E-03 Markov E=    -416.7993147     t=   837795.8
Qu     208227 E=     -408.5370201478 steps=  575 RMS= 0.92711E-03 Markov E=    -416.7993147     t=   837797.7
Qu     208228 E=     -412.5287280175 steps=  411 RMS= 0.93071E-03 Markov E=    -416.7993147     t=   837798.8
Qu     208229 E=     -407.7777454485 steps=  709 RMS= 0.89231E-03 Markov E=    -416.7993147     t=   837801.1
Qu     208230 E=     2130.9007083672 steps=  794 RMS= 0.96024E-03 Markov E=    -416.7993147     t=   837803.8
Qu     208231 E=     -407.2043283054 steps=  508 RMS= 0.97252E-03 Markov E=    -416.7993147     t=   837805.3
Qu     208232 E=     -416.7993099846 steps=  365 RMS= 0.71355E-03 Markov E=    -416.7993147     t=   837806.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208233  did not converge
Qu     208233 E=  1014869.4189984620 steps= 7437 RMS= 0.78231E-02 Markov E=    -416.7993100     t=   837839.1
Qu     208234 E=     -410.3139765702 steps=  633 RMS= 0.89430E-03 Markov E=    -416.7993100     t=   837841.2
Qu     208235 E=     -411.5098838491 steps=  761 RMS= 0.95795E-03 Markov E=    -416.7993100     t=   837843.7
Qu     208236 E=     -416.7992911717 steps=  351 RMS= 0.98699E-03 Markov E=    -416.7993100     t=   837844.7
Qu     208237 E=     -416.0538145208 steps=  432 RMS= 0.91915E-03 Markov E=    -416.7992912     t=   837845.9
Qu     208238 E=     -416.7993192833 steps=  378 RMS= 0.80058E-03 Markov E=    -416.7992912     t=   837846.9
Qu     208239 E=     -409.3725871816 steps=  445 RMS= 0.95277E-03 Markov E=    -416.7993193     t=   837848.2
Qu     208240 E=     -414.5671134270 steps=  453 RMS= 0.92608E-03 Markov E=    -416.7993193     t=   837849.5
Qu     208241 E=     -415.5217889830 steps=  363 RMS= 0.86537E-03 Markov E=    -416.7993193     t=   837850.5
Qu     208242 E=     -399.4368145229 steps=  628 RMS= 0.88824E-03 Markov E=    -415.5217890     t=   837852.5
Qu     208243 E=     -414.4835317844 steps=  393 RMS= 0.98200E-03 Markov E=    -415.5217890     t=   837853.6
Qu     208244 E=     -406.4794052937 steps=  744 RMS= 0.74019E-03 Markov E=    -414.4835318     t=   837856.1
Qu     208245 E=     -401.1875170006 steps=  535 RMS= 0.99557E-03 Markov E=    -414.4835318     t=   837857.7
Qu     208246 E=     -393.8025843511 steps=  935 RMS= 0.94437E-03 Markov E=    -414.4835318     t=   837861.0
Qu     208247 E=     -401.1933036228 steps=  838 RMS= 0.83617E-03 Markov E=    -414.4835318     t=   837863.8
Qu     208248 E=     -416.6537570105 steps=  503 RMS= 0.75403E-03 Markov E=    -414.4835318     t=   837865.3
Qu     208249 E=     -416.6540499479 steps=  741 RMS= 0.58914E-03 Markov E=    -416.6537570     t=   837867.9
Qu     208250 E=     -397.0136967480 steps=  900 RMS= 0.87721E-03 Markov E=    -416.6540499     t=   837871.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     208251 E=     -416.6689840135 steps=  524 RMS= 0.98869E-03 Markov E=    -416.6540499     t=   837872.6
Qu     208252 E=     -414.5278419596 steps=  531 RMS= 0.73475E-03 Markov E=    -416.6689840     t=   837874.3
Qu     208253 E=     -409.9990409909 steps=  400 RMS= 0.89161E-03 Markov E=    -416.6689840     t=   837875.4
Qu     208254 E=     -396.4352338245 steps=  756 RMS= 0.86001E-03 Markov E=    -416.6689840     t=   837877.9
Qu     208255 E=     -391.5571937213 steps=  612 RMS= 0.96980E-03 Markov E=    -416.6689840     t=   837879.9
Qu     208256 E=     -409.3963700343 steps=  589 RMS= 0.79056E-03 Markov E=    -416.6689840     t=   837881.8
Qu     208257 E=     -398.0136277098 steps=  459 RMS= 0.88099E-03 Markov E=    -416.6689840     t=   837883.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208258  did not converge
Qu     208258 E=   419750.6607827002 steps= 5328 RMS= 0.60416E-02 Markov E=    -416.6689840     t=   837906.9
Qu     208259 E=     -416.1964517814 steps=  739 RMS= 0.84829E-03 Markov E=    -416.6689840     t=   837909.4
Qu     208260 E=     -413.7375468242 steps=  447 RMS= 0.94656E-03 Markov E=    -416.1964518     t=   837910.7
Qu     208261 E=     -416.1964536304 steps=  520 RMS= 0.95145E-03 Markov E=    -416.1964518     t=   837912.3
Qu     208262 E=     -416.6521025229 steps=  623 RMS= 0.85810E-03 Markov E=    -416.1964536     t=   837914.3
Qu     208263 E=     -416.6537433362 steps=  379 RMS= 0.96542E-03 Markov E=    -416.6521025     t=   837915.3
Qu     208264 E=     -415.4175179397 steps=  642 RMS= 0.83649E-03 Markov E=    -416.6537433     t=   837917.4
Qu     208265 E=     -396.5270376569 steps=  779 RMS= 0.89647E-03 Markov E=    -415.4175179     t=   837920.0
Qu     208266 E=     -415.4047729816 steps=  462 RMS= 0.80650E-03 Markov E=    -415.4175179     t=   837921.3
Qu     208267 E=     -415.4049428655 steps=  708 RMS= 0.86114E-03 Markov E=    -415.4047730     t=   837923.8
Qu     208268 E=     -415.4047497116 steps=  330 RMS= 0.97313E-03 Markov E=    -415.4049429     t=   837924.6
Qu     208269 E=     -415.4047588630 steps=  575 RMS= 0.85509E-03 Markov E=    -415.4047497     t=   837926.5
Qu     208270 E=     -415.4047644842 steps=  592 RMS= 0.91018E-03 Markov E=    -415.4047589     t=   837928.4
Qu     208271 E=     -408.2568576625 steps=  906 RMS= 0.85587E-03 Markov E=    -415.4047645     t=   837931.6
WARNING - Quench  208272  did not converge
Qu     208272 E=  1264640.4744352760 steps=10000 RMS=  2.2038     Markov E=    -415.4047645     t=   837976.1
Qu     208273 E=     -408.3335813593 steps=  391 RMS= 0.95115E-03 Markov E=    -415.4047645     t=   837977.2
Qu     208274 E=     -415.4182228804 steps=  768 RMS= 0.92099E-03 Markov E=    -415.4047645     t=   837979.9
Qu     208275 E=     -388.5883830454 steps=  904 RMS= 0.73575E-03 Markov E=    -415.4182229     t=   837983.1
Qu     208276 E=     -415.4047687092 steps=  540 RMS= 0.70550E-03 Markov E=    -415.4182229     t=   837984.8
Qu     208277 E=     -412.4121810090 steps=  602 RMS= 0.83874E-03 Markov E=    -415.4047687     t=   837986.8
Qu     208278 E=     -406.5581359638 steps=  711 RMS= 0.83224E-03 Markov E=    -415.4047687     t=   837989.1
Qu     208279 E=     -415.4047720849 steps=  732 RMS= 0.80200E-03 Markov E=    -415.4047687     t=   837991.7
Qu     208280 E=     -408.5372341616 steps=  487 RMS= 0.81184E-03 Markov E=    -415.4047721     t=   837993.1
Qu     208281 E=     2081.5826001501 steps=  568 RMS= 0.94499E-03 Markov E=    -415.4047721     t=   837994.9
Qu     208282 E=     -415.4175329903 steps=  647 RMS= 0.91030E-03 Markov E=    -415.4047721     t=   837997.0
Qu     208283 E=     -415.4047602707 steps=  598 RMS= 0.76379E-03 Markov E=    -415.4175330     t=   837999.0
Qu     208284 E=     -415.4047536117 steps=  355 RMS= 0.78038E-03 Markov E=    -415.4047603     t=   837999.9
Qu     208285 E=     -412.2381534194 steps=  819 RMS= 0.91017E-03 Markov E=    -415.4047536     t=   838002.7
Qu     208286 E=     2786.3046930939 steps= 1207 RMS= 0.98428E-03 Markov E=    -415.4047536     t=   838007.1
Qu     208287 E=     -415.4047679718 steps=  466 RMS= 0.95262E-03 Markov E=    -415.4047536     t=   838008.5
Qu     208288 E=     -415.4047698813 steps=  398 RMS= 0.88678E-03 Markov E=    -415.4047680     t=   838009.6
Qu     208289 E=     -415.4047687869 steps=  422 RMS= 0.83773E-03 Markov E=    -415.4047699     t=   838010.7
Qu     208290 E=     -415.4047708326 steps=  439 RMS= 0.72128E-03 Markov E=    -415.4047688     t=   838012.0
Qu     208291 E=     -411.5631636528 steps=  892 RMS= 0.82594E-03 Markov E=    -415.4047708     t=   838015.2
Qu     208292 E=     -415.4047666058 steps=  636 RMS= 0.79696E-03 Markov E=    -415.4047708     t=   838017.3
Qu     208293 E=     -396.3639973648 steps=  542 RMS= 0.99220E-03 Markov E=    -415.4047666     t=   838018.9
Qu     208294 E=     -415.4047670918 steps=  324 RMS= 0.87777E-03 Markov E=    -415.4047666     t=   838019.7
Qu     208295 E=     -407.9695690672 steps=  625 RMS= 0.95975E-03 Markov E=    -415.4047671     t=   838021.7
Qu     208296 E=     -400.3026342837 steps=  617 RMS= 0.95297E-03 Markov E=    -415.4047671     t=   838023.7
Qu     208297 E=     -396.3110248847 steps=  720 RMS= 0.96904E-03 Markov E=    -415.4047671     t=   838026.2
Qu     208298 E=     -390.7115704682 steps=  470 RMS= 0.99859E-03 Markov E=    -415.4047671     t=   838027.5
Qu     208299 E=     2078.2235602722 steps=  595 RMS= 0.94049E-03 Markov E=    -415.4047671     t=   838029.4
Qu     208300 E=     -416.1125045229 steps=  427 RMS= 0.90670E-03 Markov E=    -415.4047671     t=   838030.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     208301 E=     -385.0384637014 steps=  999 RMS= 0.94263E-03 Markov E=    -416.1125045     t=   838034.3
Qu     208302 E=     -396.5383129241 steps=  988 RMS= 0.68354E-03 Markov E=    -416.1125045     t=   838037.8
Qu     208303 E=     -417.1328834443 steps=  820 RMS= 0.96425E-03 Markov E=    -416.1125045     t=   838040.7
Qu     208304 E=     -390.9274648760 steps= 1023 RMS= 0.84200E-03 Markov E=    -417.1328834     t=   838044.4
Qu     208305 E=     -397.4825396179 steps=  694 RMS= 0.93409E-03 Markov E=    -417.1328834     t=   838046.7
Qu     208306 E=     -419.0630516107 steps=  459 RMS= 0.71150E-03 Markov E=    -417.1328834     t=   838048.1
Qu     208307 E=     -406.6030861808 steps=  395 RMS= 0.85791E-03 Markov E=    -419.0630516     t=   838049.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208308  did not converge
Qu     208308 E=  1018995.5740306810 steps= 9414 RMS= 0.18539E-01 Markov E=    -419.0630516     t=   838091.5
Qu     208309 E=     -398.1327387161 steps=  804 RMS= 0.90769E-03 Markov E=    -419.0630516     t=   838094.3
Qu     208310 E=     -411.1037001774 steps=  468 RMS= 0.96054E-03 Markov E=    -419.0630516     t=   838095.6
Qu     208311 E=     -408.6885241061 steps=  659 RMS= 0.93191E-03 Markov E=    -419.0630516     t=   838097.8
Qu     208312 E=     -409.7686768311 steps=  462 RMS= 0.84058E-03 Markov E=    -419.0630516     t=   838099.1
Qu     208313 E=     -400.1382253725 steps=  750 RMS= 0.68908E-03 Markov E=    -419.0630516     t=   838101.7
Qu     208314 E=     -419.0630545787 steps=  456 RMS= 0.98042E-03 Markov E=    -419.0630516     t=   838103.0
Qu     208315 E=     -400.0500460364 steps=  503 RMS= 0.82037E-03 Markov E=    -419.0630546     t=   838104.5
Qu     208316 E=     -419.0630519528 steps=  353 RMS= 0.76873E-03 Markov E=    -419.0630546     t=   838105.5
Qu     208317 E=     -415.1688645701 steps=  703 RMS= 0.91102E-03 Markov E=    -419.0630520     t=   838107.8
Qu     208318 E=     -408.2975959078 steps=  446 RMS= 0.94361E-03 Markov E=    -419.0630520     t=   838109.1
Qu     208319 E=     -412.9056013773 steps=  524 RMS= 0.91447E-03 Markov E=    -419.0630520     t=   838110.7
Qu     208320 E=     -419.0630532268 steps=  349 RMS= 0.98349E-03 Markov E=    -419.0630520     t=   838111.6
Qu     208321 E=     -419.0630333723 steps=  313 RMS= 0.95013E-03 Markov E=    -419.0630532     t=   838112.4
Qu     208322 E=     -420.2668413090 steps=  404 RMS= 0.99565E-03 Markov E=    -419.0630334     t=   838113.5
Qu     208323 E=     -407.2666721074 steps=  782 RMS= 0.72804E-03 Markov E=    -420.2668413     t=   838116.2
Qu     208324 E=     -397.0087431998 steps=  583 RMS= 0.74609E-03 Markov E=    -420.2668413     t=   838118.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208325  did not converge
Qu     208325 E=   161522.1457539544 steps= 4143 RMS= 0.29481E-02 Markov E=    -420.2668413     t=   838137.0
Qu     208326 E=     -414.2241618618 steps=  879 RMS= 0.98929E-03 Markov E=    -420.2668413     t=   838140.1
Qu     208327 E=     -417.3379448605 steps=  460 RMS= 0.99580E-03 Markov E=    -420.2668413     t=   838141.5
Qu     208328 E=     -411.9489224941 steps=  456 RMS= 0.94954E-03 Markov E=    -417.3379449     t=   838142.8
Qu     208329 E=     -397.3358861812 steps=  494 RMS= 0.91712E-03 Markov E=    -417.3379449     t=   838144.3
Qu     208330 E=     -420.2668456995 steps=  333 RMS= 0.96846E-03 Markov E=    -417.3379449     t=   838145.1
WARNING - Quench  208331  did not converge
Qu     208331 E=   557937.3453921372 steps=10000 RMS= 0.13209     Markov E=    -420.2668457     t=   838189.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208332  did not converge
Qu     208332 E=   557867.2859206347 steps= 4920 RMS= 0.57801E-02 Markov E=    -420.2668457     t=   838211.1
Qu     208333 E=     -399.3194175992 steps=  683 RMS= 0.93690E-03 Markov E=    -420.2668457     t=   838213.4
Qu     208334 E=     -413.9102117539 steps=  980 RMS= 0.94410E-03 Markov E=    -420.2668457     t=   838216.9
Qu     208335 E=     -408.5620619824 steps=  467 RMS= 0.78852E-03 Markov E=    -420.2668457     t=   838218.3
Qu     208336 E=     -398.4282051632 steps=  651 RMS= 0.94998E-03 Markov E=    -420.2668457     t=   838220.5
Qu     208337 E=     -393.2284106302 steps=  644 RMS= 0.83108E-03 Markov E=    -420.2668457     t=   838222.4
Qu     208338 E=     -408.8797171773 steps=  521 RMS= 0.84970E-03 Markov E=    -420.2668457     t=   838224.0
Qu     208339 E=     -393.8491521130 steps=  886 RMS= 0.81905E-03 Markov E=    -420.2668457     t=   838227.2
Qu     208340 E=     -420.2668248541 steps=  373 RMS= 0.91354E-03 Markov E=    -420.2668457     t=   838228.2
Qu     208341 E=     -420.2668569407 steps=  336 RMS= 0.94095E-03 Markov E=    -420.2668249     t=   838229.1
Qu     208342 E=     -417.0669701859 steps=  402 RMS= 0.93303E-03 Markov E=    -420.2668569     t=   838230.2
Qu     208343 E=     -417.3336551003 steps=  490 RMS= 0.85980E-03 Markov E=    -420.2668569     t=   838231.6
Qu     208344 E=     -396.6567116883 steps=  739 RMS= 0.83063E-03 Markov E=    -420.2668569     t=   838234.1
Qu     208345 E=     -409.7686970224 steps= 1095 RMS= 0.43054E-03 Markov E=    -420.2668569     t=   838238.1
Qu     208346 E=     -404.0478320665 steps=  576 RMS= 0.58665E-03 Markov E=    -420.2668569     t=   838239.9
Qu     208347 E=     -417.3379400699 steps=  387 RMS= 0.90898E-03 Markov E=    -420.2668569     t=   838241.0
Qu     208348 E=     -398.3128859086 steps=  550 RMS= 0.95008E-03 Markov E=    -420.2668569     t=   838242.7
Qu     208349 E=     -416.5042161327 steps=  497 RMS= 0.93008E-03 Markov E=    -420.2668569     t=   838244.3
Qu     208350 E=     -412.0225713140 steps=  548 RMS= 0.86548E-03 Markov E=    -420.2668569     t=   838246.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     208351 E=     -412.4136620620 steps=  515 RMS= 0.87111E-03 Markov E=    -420.2668569     t=   838247.5
Qu     208352 E=     -398.5342607069 steps=  738 RMS= 0.93710E-03 Markov E=    -420.2668569     t=   838250.0
Qu     208353 E=     -417.9555694229 steps=  886 RMS= 0.98598E-03 Markov E=    -420.2668569     t=   838253.2
Qu     208354 E=     3323.7470780534 steps= 1233 RMS= 0.49734E-03 Markov E=    -420.2668569     t=   838257.9
Qu     208355 E=     -393.4195336109 steps=  905 RMS= 0.96870E-03 Markov E=    -420.2668569     t=   838261.1
Qu     208356 E=     -417.0669497263 steps=  428 RMS= 0.99626E-03 Markov E=    -420.2668569     t=   838262.3
Qu     208357 E=     -386.2456725241 steps=  644 RMS= 0.94819E-03 Markov E=    -420.2668569     t=   838264.3
Qu     208358 E=     -417.6168068134 steps=  514 RMS= 0.94648E-03 Markov E=    -420.2668569     t=   838265.9
Qu     208359 E=     -414.2529835602 steps=  428 RMS= 0.84975E-03 Markov E=    -420.2668569     t=   838267.1
Qu     208360 E=     3263.1246462699 steps=  718 RMS= 0.97254E-03 Markov E=    -420.2668569     t=   838269.5
Qu     208361 E=     -398.2734644813 steps=  721 RMS= 0.97383E-03 Markov E=    -420.2668569     t=   838272.0
Qu     208362 E=     -414.1751403032 steps=  536 RMS= 0.93322E-03 Markov E=    -420.2668569     t=   838273.7
Qu     208363 E=     -414.3300181306 steps=  688 RMS= 0.98736E-03 Markov E=    -420.2668569     t=   838276.0
Qu     208364 E=     -420.2668596997 steps=  347 RMS= 0.94631E-03 Markov E=    -420.2668569     t=   838276.9
Qu     208365 E=     -417.3379382922 steps=  575 RMS= 0.95283E-03 Markov E=    -420.2668597     t=   838278.8
Qu     208366 E=     -395.1841021113 steps=  523 RMS= 0.93818E-03 Markov E=    -420.2668597     t=   838280.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208367  did not converge
Qu     208367 E=   563058.1418875976 steps= 6106 RMS= 0.16868E-01 Markov E=    -420.2668597     t=   838307.3
Qu     208368 E=     -392.7775661783 steps=  735 RMS= 0.54853E-03 Markov E=    -420.2668597     t=   838309.8
Qu     208369 E=     -396.9307543723 steps=  652 RMS= 0.82279E-03 Markov E=    -420.2668597     t=   838311.9
Qu     208370 E=     -408.9971280697 steps=  760 RMS= 0.97971E-03 Markov E=    -420.2668597     t=   838314.6
Qu     208371 E=     -417.0669570996 steps=  393 RMS= 0.96557E-03 Markov E=    -420.2668597     t=   838315.6
Qu     208372 E=     -394.6576889251 steps=  847 RMS= 0.97435E-03 Markov E=    -420.2668597     t=   838318.6
Qu     208373 E=     -403.4919070271 steps=  481 RMS= 0.94790E-03 Markov E=    -420.2668597     t=   838320.0
Qu     208374 E=     -401.7410077405 steps=  490 RMS= 0.93629E-03 Markov E=    -420.2668597     t=   838321.5
Qu     208375 E=     -411.6942775266 steps=  637 RMS= 0.92411E-03 Markov E=    -420.2668597     t=   838323.6
WARNING - Quench  208376  did not converge
Qu     208376 E=   971913.7869059065 steps=10000 RMS=  3.3027     Markov E=    -420.2668597     t=   838368.0
Qu     208377 E=     -417.3379030980 steps=  395 RMS= 0.95175E-03 Markov E=    -420.2668597     t=   838369.1
Qu     208378 E=     -410.3884803369 steps=  327 RMS= 0.95312E-03 Markov E=    -420.2668597     t=   838369.9
Qu     208379 E=     -404.2583164278 steps=  894 RMS= 0.70510E-03 Markov E=    -420.2668597     t=   838373.1
Qu     208380 E=     -410.3855777295 steps=  734 RMS= 0.62552E-03 Markov E=    -420.2668597     t=   838375.5
Qu     208381 E=     -420.2668181772 steps=  254 RMS= 0.99157E-03 Markov E=    -420.2668597     t=   838376.1
Qu     208382 E=     -411.3128100487 steps=  884 RMS= 0.99920E-03 Markov E=    -420.2668182     t=   838379.2
Qu     208383 E=     -416.6523056285 steps=  689 RMS= 0.92045E-03 Markov E=    -420.2668182     t=   838381.5
Qu     208384 E=     -417.0669737302 steps=  776 RMS= 0.92039E-03 Markov E=    -420.2668182     t=   838384.2
Qu     208385 E=     -420.2668517205 steps=  393 RMS= 0.83610E-03 Markov E=    -420.2668182     t=   838385.3
Qu     208386 E=     -420.2668485350 steps=  414 RMS= 0.77273E-03 Markov E=    -420.2668517     t=   838386.5
WARNING - Quench  208387  did not converge
Qu     208387 E=   972718.2915970075 steps=10000 RMS=  1.0875     Markov E=    -420.2668485     t=   838430.5
Qu     208388 E=     -420.2668640460 steps=  398 RMS= 0.92060E-03 Markov E=    -420.2668485     t=   838431.6
Qu     208389 E=     -399.0551709769 steps=  529 RMS= 0.89562E-03 Markov E=    -420.2668640     t=   838433.2
Qu     208390 E=     -411.9488547968 steps=  615 RMS= 0.76609E-03 Markov E=    -420.2668640     t=   838435.2
Qu     208391 E=     -406.1005274460 steps=  509 RMS= 0.83298E-03 Markov E=    -420.2668640     t=   838436.7
Qu     208392 E=     -411.9488730570 steps=  702 RMS= 0.74345E-03 Markov E=    -420.2668640     t=   838439.1
Qu     208393 E=     -395.0456828144 steps=  705 RMS= 0.80749E-03 Markov E=    -420.2668640     t=   838441.5
Qu     208394 E=     -420.2668610198 steps=  607 RMS= 0.88137E-03 Markov E=    -420.2668640     t=   838443.5
Qu     208395 E=     -417.0669023511 steps=  672 RMS= 0.78376E-03 Markov E=    -420.2668610     t=   838445.8
Qu     208396 E=     -417.0669187110 steps=  494 RMS= 0.99345E-03 Markov E=    -420.2668610     t=   838447.2
Qu     208397 E=     3294.6870434715 steps=  751 RMS= 0.75340E-03 Markov E=    -420.2668610     t=   838449.8
Qu     208398 E=     2962.0488532271 steps=  592 RMS= 0.83105E-03 Markov E=    -420.2668610     t=   838451.7
Qu     208399 E=     -417.0740330523 steps=  749 RMS= 0.90729E-03 Markov E=    -420.2668610     t=   838454.3
Qu     208400 E=     -420.2668651964 steps=  414 RMS= 0.64345E-03 Markov E=    -420.2668610     t=   838455.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     208401 E=     -420.2668552170 steps=  354 RMS= 0.97301E-03 Markov E=    -420.2668652     t=   838456.6
Qu     208402 E=     -397.4824180792 steps=  744 RMS= 0.64446E-03 Markov E=    -420.2668552     t=   838459.0
Qu     208403 E=     -420.2667825179 steps=  516 RMS= 0.90915E-03 Markov E=    -420.2668552     t=   838460.6
Qu     208404 E=     -408.2765547608 steps=  450 RMS= 0.87867E-03 Markov E=    -420.2667825     t=   838461.9
Qu     208405 E=     -415.8508466170 steps=  712 RMS= 0.99025E-03 Markov E=    -420.2667825     t=   838464.3
Qu     208406 E=     -420.2668679713 steps=  405 RMS= 0.81377E-03 Markov E=    -420.2667825     t=   838465.4
Qu     208407 E=     -413.1319892390 steps=  435 RMS= 0.63443E-03 Markov E=    -420.2668680     t=   838466.7
Qu     208408 E=     -401.1233877642 steps=  731 RMS= 0.89056E-03 Markov E=    -420.2668680     t=   838469.1
Qu     208409 E=     -417.6168063743 steps=  718 RMS= 0.68055E-03 Markov E=    -420.2668680     t=   838471.5
Qu     208410 E=     -418.1080280797 steps=  411 RMS= 0.84918E-03 Markov E=    -420.2668680     t=   838472.7
Qu     208411 E=     -416.4840965316 steps=  395 RMS= 0.96015E-03 Markov E=    -418.1080281     t=   838473.8
Qu     208412 E=     -412.4540627670 steps=  437 RMS= 0.63268E-03 Markov E=    -418.1080281     t=   838475.0
Qu     208413 E=     -402.4714014296 steps=  914 RMS= 0.88693E-03 Markov E=    -412.4540628     t=   838478.3
Qu     208414 E=     -400.2251273897 steps=  730 RMS= 0.78668E-03 Markov E=    -412.4540628     t=   838480.7
Qu     208415 E=     -411.1034207924 steps=  651 RMS= 0.82861E-03 Markov E=    -412.4540628     t=   838482.9
Qu     208416 E=     2083.5148373595 steps=  702 RMS= 0.81355E-03 Markov E=    -411.1034208     t=   838485.2
Qu     208417 E=     -415.8760858937 steps=  482 RMS= 0.78583E-03 Markov E=    -411.1034208     t=   838486.7
Qu     208418 E=     -416.1460300658 steps=  383 RMS= 0.96187E-03 Markov E=    -415.8760859     t=   838487.7
Qu     208419 E=     -400.2886271822 steps=  701 RMS= 0.68627E-03 Markov E=    -416.1460301     t=   838490.1
Qu     208420 E=     -413.6221810088 steps=  803 RMS= 0.93936E-03 Markov E=    -416.1460301     t=   838492.8
Qu     208421 E=     -412.3104054837 steps=  655 RMS= 0.86330E-03 Markov E=    -413.6221810     t=   838495.0
Qu     208422 E=     -393.6219946027 steps=  855 RMS= 0.98815E-03 Markov E=    -412.3104055     t=   838498.0
Qu     208423 E=     2088.1762644029 steps=  765 RMS= 0.96768E-03 Markov E=    -412.3104055     t=   838500.6
Qu     208424 E=     -412.3102509893 steps=  455 RMS= 0.88714E-03 Markov E=    -412.3104055     t=   838501.9
Qu     208425 E=     -412.3103855047 steps=  555 RMS= 0.94754E-03 Markov E=    -412.3102510     t=   838503.6
Qu     208426 E=     -399.3384181434 steps=  584 RMS= 0.95818E-03 Markov E=    -412.3103855     t=   838505.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208427  did not converge
Qu     208427 E=     -412.3851543565 steps=  949 RMS= 0.80075E-02 Markov E=    -412.3103855     t=   838509.1
Qu     208428 E=     -401.7283242082 steps=  810 RMS= 0.91945E-03 Markov E=    -412.3851544     t=   838511.9
Qu     208429 E=     -413.9716956136 steps=  943 RMS= 0.61464E-03 Markov E=    -412.3851544     t=   838515.3
Qu     208430 E=     -414.0297509128 steps=  706 RMS= 0.89794E-03 Markov E=    -413.9716956     t=   838517.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208431  did not converge
Qu     208431 E=     -406.0500524680 steps=  995 RMS= 0.34526E+07 Markov E=    -414.0297509     t=   838521.2
Qu     208432 E=     -401.8482901333 steps=  853 RMS= 0.94937E-03 Markov E=    -414.0297509     t=   838524.2
Qu     208433 E=     -409.4888129415 steps=  706 RMS= 0.98516E-03 Markov E=    -414.0297509     t=   838526.5
Qu     208434 E=     -414.0331728223 steps=  503 RMS= 0.89161E-03 Markov E=    -414.0297509     t=   838528.0
Qu     208435 E=     -402.7021028482 steps=  431 RMS= 0.88216E-03 Markov E=    -414.0331728     t=   838529.2
Qu     208436 E=     2935.7756272627 steps=  941 RMS= 0.65383E-03 Markov E=    -414.0331728     t=   838532.5
Qu     208437 E=     -414.0450499927 steps=  613 RMS= 0.92286E-03 Markov E=    -414.0331728     t=   838534.4
Qu     208438 E=     -414.0331610063 steps=  336 RMS= 0.86031E-03 Markov E=    -414.0450500     t=   838535.3
Qu     208439 E=     -410.7951216248 steps= 1190 RMS= 0.89962E-03 Markov E=    -414.0331610     t=   838539.8
Qu     208440 E=     -415.7931839980 steps=  628 RMS= 0.67797E-03 Markov E=    -414.0331610     t=   838541.8
Qu     208441 E=     -415.8049966801 steps=  387 RMS= 0.96056E-03 Markov E=    -415.7931840     t=   838542.9
Qu     208442 E=     -415.8049999097 steps=  357 RMS= 0.86047E-03 Markov E=    -415.8049967     t=   838543.8
Qu     208443 E=     -415.3835305791 steps=  671 RMS= 0.76363E-03 Markov E=    -415.8049999     t=   838546.1
Qu     208444 E=     -415.3631589789 steps=  415 RMS= 0.91516E-03 Markov E=    -415.3835306     t=   838547.2
Qu     208445 E=     -412.0131399223 steps=  460 RMS= 0.94871E-03 Markov E=    -415.3631590     t=   838548.6
Qu     208446 E=     -417.9555554198 steps=  355 RMS= 0.94407E-03 Markov E=    -415.3631590     t=   838549.5
Qu     208447 E=     -417.9555723481 steps=  314 RMS= 0.74890E-03 Markov E=    -417.9555554     t=   838550.3
Qu     208448 E=     -411.1524287817 steps=  394 RMS= 0.96729E-03 Markov E=    -417.9555723     t=   838551.4
Qu     208449 E=     -399.9097660651 steps=  550 RMS= 0.94518E-03 Markov E=    -417.9555723     t=   838553.1
Qu     208450 E=     -417.9555742080 steps=  308 RMS= 0.97346E-03 Markov E=    -417.9555723     t=   838553.9
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     208451 E=     -410.3648972487 steps=  464 RMS= 0.90899E-03 Markov E=    -417.9555742     t=   838555.2
Qu     208452 E=     -417.9555734373 steps=  411 RMS= 0.97113E-03 Markov E=    -417.9555742     t=   838556.4
Qu     208453 E=     3305.9944130292 steps=  665 RMS= 0.94351E-03 Markov E=    -417.9555734     t=   838558.5
Qu     208454 E=     -420.2668620252 steps=  431 RMS= 0.95644E-03 Markov E=    -417.9555734     t=   838559.8
Qu     208455 E=     -417.0489265576 steps=  619 RMS= 0.95730E-03 Markov E=    -420.2668620     t=   838561.8
Qu     208456 E=     -402.9755881775 steps=  509 RMS= 0.87150E-03 Markov E=    -417.0489266     t=   838563.3
Qu     208457 E=     -400.2642415310 steps=  752 RMS= 0.93526E-03 Markov E=    -417.0489266     t=   838565.8
Qu     208458 E=     -417.3379232837 steps=  359 RMS= 0.90711E-03 Markov E=    -417.0489266     t=   838566.8
Qu     208459 E=     -411.4289642509 steps=  451 RMS= 0.98958E-03 Markov E=    -417.3379233     t=   838568.1
Qu     208460 E=     3285.9267068628 steps=  911 RMS= 0.78240E-03 Markov E=    -417.3379233     t=   838571.4
Qu     208461 E=     -407.9871919162 steps=  641 RMS= 0.98205E-03 Markov E=    -417.3379233     t=   838573.5
Qu     208462 E=     -415.8050343693 steps=  592 RMS= 0.80397E-03 Markov E=    -417.3379233     t=   838575.4
Qu     208463 E=     -413.6477076642 steps=  498 RMS= 0.99679E-03 Markov E=    -415.8050344     t=   838576.9
Qu     208464 E=     -399.4916711815 steps=  483 RMS= 0.95351E-03 Markov E=    -415.8050344     t=   838578.3
Qu     208465 E=     -417.6979750467 steps=  389 RMS= 0.98916E-03 Markov E=    -415.8050344     t=   838579.3
Qu     208466 E=     -417.8974712212 steps=  340 RMS= 0.78239E-03 Markov E=    -417.6979750     t=   838580.2
Qu     208467 E=     -415.8050086931 steps=  410 RMS= 0.93745E-03 Markov E=    -417.8974712     t=   838581.4
Qu     208468 E=     -415.8959206827 steps=  496 RMS= 0.99627E-03 Markov E=    -417.8974712     t=   838582.9
Qu     208469 E=     -415.8049996547 steps=  430 RMS= 0.85622E-03 Markov E=    -417.8974712     t=   838584.1
Qu     208470 E=     -415.8051297203 steps=  501 RMS= 0.94503E-03 Markov E=    -417.8974712     t=   838585.7
Qu     208471 E=     -417.8974641454 steps=  319 RMS= 0.90659E-03 Markov E=    -417.8974712     t=   838586.5
Qu     208472 E=     -417.8974726697 steps=  438 RMS= 0.95595E-03 Markov E=    -417.8974641     t=   838587.8
Qu     208473 E=     -415.8050197077 steps=  503 RMS= 0.91329E-03 Markov E=    -417.8974727     t=   838589.3
Qu     208474 E=     -413.8999510963 steps=  337 RMS= 0.90012E-03 Markov E=    -417.8974727     t=   838590.2
Qu     208475 E=     -399.7295585557 steps=  685 RMS= 0.85948E-03 Markov E=    -417.8974727     t=   838592.5
Qu     208476 E=     -396.2562019675 steps=  678 RMS= 0.82473E-03 Markov E=    -417.8974727     t=   838594.8
Qu     208477 E=     -417.8974717369 steps=  378 RMS= 0.86371E-03 Markov E=    -417.8974727     t=   838595.8
Qu     208478 E=     -393.7842476627 steps=  572 RMS= 0.86614E-03 Markov E=    -417.8974717     t=   838597.6
Qu     208479 E=     -416.8139562778 steps=  364 RMS= 0.94834E-03 Markov E=    -417.8974717     t=   838598.6
Qu     208480 E=     -417.8974714584 steps=  448 RMS= 0.97283E-03 Markov E=    -417.8974717     t=   838599.9
Qu     208481 E=     -412.9487206204 steps=  336 RMS= 0.98256E-03 Markov E=    -417.8974715     t=   838600.8
Qu     208482 E=     -409.1373393203 steps=  523 RMS= 0.97557E-03 Markov E=    -417.8974715     t=   838602.4
Qu     208483 E=     -406.8404459388 steps=  395 RMS= 0.89951E-03 Markov E=    -417.8974715     t=   838603.4
Qu     208484 E=     -417.6979821003 steps=  315 RMS= 0.87888E-03 Markov E=    -417.8974715     t=   838604.2
Qu     208485 E=     -388.4158294681 steps=  751 RMS= 0.92868E-03 Markov E=    -417.6979821     t=   838606.8
Qu     208486 E=     -414.1374458610 steps=  652 RMS= 0.97963E-03 Markov E=    -417.6979821     t=   838609.0
Qu     208487 E=     -417.8974789330 steps=  511 RMS= 0.94131E-03 Markov E=    -417.6979821     t=   838610.6
Qu     208488 E=     -399.0077449823 steps=  472 RMS= 0.89924E-03 Markov E=    -417.8974789     t=   838611.9
Qu     208489 E=     -378.1599206868 steps=  876 RMS= 0.66466E-03 Markov E=    -417.8974789     t=   838615.1
Qu     208490 E=     -399.9457167804 steps=  476 RMS= 0.94084E-03 Markov E=    -417.8974789     t=   838616.5
Qu     208491 E=     -412.0788094963 steps=  489 RMS= 0.89127E-03 Markov E=    -417.8974789     t=   838617.9
Qu     208492 E=     -400.4609761474 steps=  526 RMS= 0.92759E-03 Markov E=    -417.8974789     t=   838619.6
Qu     208493 E=     -411.7964618577 steps=  466 RMS= 0.85213E-03 Markov E=    -417.8974789     t=   838620.9
Qu     208494 E=     -418.5863598806 steps=  501 RMS= 0.95048E-03 Markov E=    -417.8974789     t=   838622.4
Qu     208495 E=     -403.7420774430 steps=  465 RMS= 0.77891E-03 Markov E=    -418.5863599     t=   838623.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208496  did not converge
Qu     208496 E=   725777.2099174644 steps= 5455 RMS= 0.48607E-02 Markov E=    -418.5863599     t=   838647.6
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     208497 E=     -417.1031305101 steps=  421 RMS= 0.98573E-03 Markov E=    -418.5863599     t=   838648.8
Qu     208498 E=     -400.0465284255 steps= 1008 RMS= 0.84858E-03 Markov E=    -418.5863599     t=   838652.6
Qu     208499 E=     -406.9890960770 steps=  792 RMS= 0.86621E-03 Markov E=    -418.5863599     t=   838655.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208500  did not converge
Qu     208500 E=   558994.3970109702 steps=  148 RMS=  210.86     Markov E=    -418.5863599     t=   838656.7
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     208501 E=     2076.6013577676 steps=  757 RMS= 0.97878E-03 Markov E=    -418.5863599     t=   838659.3
Qu     208502 E=     -400.2586512955 steps=  665 RMS= 0.97632E-03 Markov E=    -418.5863599     t=   838661.5
Qu     208503 E=     -391.3001453776 steps=  543 RMS= 0.91195E-03 Markov E=    -418.5863599     t=   838663.2
Qu     208504 E=     -404.3975633209 steps=  389 RMS= 0.94907E-03 Markov E=    -418.5863599     t=   838664.3
Qu     208505 E=     -419.9900633279 steps=  394 RMS= 0.91408E-03 Markov E=    -418.5863599     t=   838665.4
Qu     208506 E=     -419.9900527902 steps=  440 RMS= 0.73794E-03 Markov E=    -419.9900633     t=   838666.7
Qu     208507 E=     -418.7040730561 steps=  532 RMS= 0.95576E-03 Markov E=    -419.9900528     t=   838668.3
Qu     208508 E=     -409.4630848069 steps=  562 RMS= 0.94522E-03 Markov E=    -419.9900528     t=   838670.1
Qu     208509 E=     -419.9900632883 steps=  351 RMS= 0.83520E-03 Markov E=    -419.9900528     t=   838671.0
Qu     208510 E=     -419.9900521415 steps=  405 RMS= 0.77909E-03 Markov E=    -419.9900633     t=   838672.2
Qu     208511 E=     -419.9900579749 steps=  477 RMS= 0.95902E-03 Markov E=    -419.9900521     t=   838673.6
Qu     208512 E=     -419.9900551094 steps=  324 RMS= 0.94733E-03 Markov E=    -419.9900580     t=   838674.4
Qu     208513 E=     -391.1793307213 steps=  599 RMS= 0.71811E-03 Markov E=    -419.9900551     t=   838676.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208514  did not converge
Qu     208514 E=  1644844.1505512610 steps= 7378 RMS= 0.37061E-01 Markov E=    -419.9900551     t=   838709.2
Qu     208515 E=     -397.0736325052 steps=  591 RMS= 0.97986E-03 Markov E=    -419.9900551     t=   838711.1
Qu     208516 E=     -419.9900567867 steps=  342 RMS= 0.98163E-03 Markov E=    -419.9900551     t=   838712.0
Qu     208517 E=     -413.9716962855 steps=  482 RMS= 0.99578E-03 Markov E=    -419.9900568     t=   838713.4
Qu     208518 E=     -419.9900548914 steps=  331 RMS= 0.88048E-03 Markov E=    -419.9900568     t=   838714.2
Qu     208519 E=     -391.1739421171 steps=  919 RMS= 0.94728E-03 Markov E=    -419.9900549     t=   838717.5
Qu     208520 E=     -388.9122664306 steps=  695 RMS= 0.87327E-03 Markov E=    -419.9900549     t=   838720.2
Qu     208521 E=     -416.0956023944 steps=  374 RMS= 0.93969E-03 Markov E=    -419.9900549     t=   838721.3
Qu     208522 E=     -406.3154323582 steps=  616 RMS= 0.93417E-03 Markov E=    -419.9900549     t=   838723.6
Qu     208523 E=     -419.9900444228 steps=  324 RMS= 0.85265E-03 Markov E=    -419.9900549     t=   838724.5
Qu     208524 E=     -411.6942857015 steps=  697 RMS= 0.93176E-03 Markov E=    -419.9900444     t=   838727.3
Qu     208525 E=     -395.0613280942 steps=  582 RMS= 0.98983E-03 Markov E=    -419.9900444     t=   838729.5
Qu     208526 E=     -419.9900528569 steps=  362 RMS= 0.87551E-03 Markov E=    -419.9900444     t=   838730.5
Qu     208527 E=     -409.0994984877 steps=  514 RMS= 0.91236E-03 Markov E=    -419.9900529     t=   838732.3
Qu     208528 E=     -417.3751724023 steps=  593 RMS= 0.91922E-03 Markov E=    -419.9900529     t=   838734.4
Qu     208529 E=     -418.5863409195 steps=  323 RMS= 0.85455E-03 Markov E=    -417.3751724     t=   838735.3
Qu     208530 E=     -413.6188556150 steps=  696 RMS= 0.84781E-03 Markov E=    -418.5863409     t=   838738.0
Qu     208531 E=     -419.9900569785 steps=  367 RMS= 0.85231E-03 Markov E=    -418.5863409     t=   838739.0
Qu     208532 E=     -401.5667863624 steps=  784 RMS= 0.76704E-03 Markov E=    -419.9900570     t=   838742.3
Qu     208533 E=     -415.8760964867 steps=  714 RMS= 0.91843E-03 Markov E=    -419.9900570     t=   838745.1
Qu     208534 E=     -417.3379418450 steps=  437 RMS= 0.96297E-03 Markov E=    -419.9900570     t=   838746.5
Qu     208535 E=     2078.8998387084 steps=  830 RMS= 0.78086E-03 Markov E=    -419.9900570     t=   838750.0
Qu     208536 E=     -417.3379403091 steps=  446 RMS= 0.74081E-03 Markov E=    -419.9900570     t=   838751.4
Qu     208537 E=     -403.4131757748 steps=  733 RMS= 0.95711E-03 Markov E=    -417.3379403     t=   838754.4
Qu     208538 E=     -417.0669789433 steps=  671 RMS= 0.76639E-03 Markov E=    -417.3379403     t=   838757.1
WARNING - Quench  208539  did not converge
Qu     208539 E=   971675.6541923461 steps=10000 RMS= 0.85977     Markov E=    -417.0669789     t=   838812.4
Qu     208540 E=     -417.0669474410 steps=  366 RMS= 0.93806E-03 Markov E=    -417.0669789     t=   838813.5
Qu     208541 E=     -404.5759023209 steps=  466 RMS= 0.83076E-03 Markov E=    -417.0669474     t=   838815.0
Qu     208542 E=     -409.7825457757 steps=  478 RMS= 0.75161E-03 Markov E=    -417.0669474     t=   838816.6
Qu     208543 E=     -420.2668547715 steps=  317 RMS= 0.94531E-03 Markov E=    -417.0669474     t=   838817.4
Qu     208544 E=     -417.3451505389 steps=  672 RMS= 0.93630E-03 Markov E=    -420.2668548     t=   838820.0
Qu     208545 E=     -415.9905661816 steps=  559 RMS= 0.96202E-03 Markov E=    -420.2668548     t=   838822.0
Qu     208546 E=     -416.0172932102 steps=  364 RMS= 0.81541E-03 Markov E=    -420.2668548     t=   838823.0
Qu     208547 E=     3359.4063110365 steps=  946 RMS= 0.92842E-03 Markov E=    -420.2668548     t=   838827.1
Qu     208548 E=     -408.5620577123 steps=  481 RMS= 0.90016E-03 Markov E=    -420.2668548     t=   838828.7
Qu     208549 E=     -405.7500367996 steps=  500 RMS= 0.90894E-03 Markov E=    -420.2668548     t=   838830.4
Qu     208550 E=     -408.1220859097 steps=  383 RMS= 0.92315E-03 Markov E=    -420.2668548     t=   838831.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     208551 E=     -411.9519969333 steps=  553 RMS= 0.97710E-03 Markov E=    -420.2668548     t=   838833.5
Qu     208552 E=     -414.0331790918 steps=  430 RMS= 0.86820E-03 Markov E=    -420.2668548     t=   838834.8
Qu     208553 E=     -399.8173380634 steps=  800 RMS= 0.87947E-03 Markov E=    -420.2668548     t=   838838.1
Qu     208554 E=     -410.6965642284 steps=  484 RMS= 0.95161E-03 Markov E=    -420.2668548     t=   838839.7
Qu     208555 E=     -409.4630825853 steps=  471 RMS= 0.90157E-03 Markov E=    -420.2668548     t=   838841.3
Qu     208556 E=     -420.2668522303 steps=  302 RMS= 0.96916E-03 Markov E=    -420.2668548     t=   838842.1
Qu     208557 E=   147659.7791494442 steps= 4121 RMS= 0.95884E-03 Markov E=    -420.2668522     t=   838864.0
WARNING - Quench  208558  did not converge
Qu     208558 E=  1003914.1774556480 steps=10000 RMS= 0.95924     Markov E=    -420.2668522     t=   838914.6
Qu     208559 E=     2080.2529919643 steps=  665 RMS= 0.60035E-03 Markov E=    -420.2668522     t=   838916.8
Qu     208560 E=     -392.9401038496 steps=  807 RMS= 0.97067E-03 Markov E=    -420.2668522     t=   838919.6
Qu     208561 E=     -413.9716922446 steps=  370 RMS= 0.79263E-03 Markov E=    -420.2668522     t=   838920.6
Qu     208562 E=     -418.1080258702 steps=  349 RMS= 0.91554E-03 Markov E=    -420.2668522     t=   838921.5
Qu     208563 E=     -396.2566982886 steps=  656 RMS= 0.85525E-03 Markov E=    -418.1080259     t=   838923.6
Qu     208564 E=     -420.2668545126 steps=  357 RMS= 0.84039E-03 Markov E=    -418.1080259     t=   838924.6
Qu     208565 E=     -413.6667274061 steps=  394 RMS= 0.88910E-03 Markov E=    -420.2668545     t=   838925.6
Qu     208566 E=     -392.8648600933 steps=  709 RMS= 0.91539E-03 Markov E=    -420.2668545     t=   838927.9
Qu     208567 E=     -415.8049974712 steps=  436 RMS= 0.99545E-03 Markov E=    -420.2668545     t=   838929.2
Qu     208568 E=     -417.3379247225 steps=  373 RMS= 0.96829E-03 Markov E=    -420.2668545     t=   838930.1
Qu     208569 E=     -415.7258474015 steps=  654 RMS= 0.98468E-03 Markov E=    -417.3379247     t=   838932.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208570  did not converge
Qu     208570 E=  1498524.1604731740 steps= 7675 RMS= 0.24293E-01 Markov E=    -417.3379247     t=   838966.5
Qu     208571 E=     -397.3838962165 steps=  483 RMS= 0.89749E-03 Markov E=    -417.3379247     t=   838967.9
Qu     208572 E=     2085.6435082072 steps=  467 RMS= 0.91871E-03 Markov E=    -417.3379247     t=   838969.3
Qu     208573 E=     -400.2291924570 steps=  988 RMS= 0.71787E-03 Markov E=    -417.3379247     t=   838972.9
Qu     208574 E=     -417.3379456001 steps=  502 RMS= 0.91881E-03 Markov E=    -417.3379247     t=   838974.4
Qu     208575 E=     -400.9280008226 steps=  569 RMS= 0.67448E-03 Markov E=    -417.3379456     t=   838976.1
Qu     208576 E=     -417.3379120311 steps=  342 RMS= 0.96797E-03 Markov E=    -417.3379456     t=   838977.0
Qu     208577 E=     -416.0956094784 steps=  435 RMS= 0.81645E-03 Markov E=    -417.3379120     t=   838978.3
Qu     208578 E=     -417.0669532071 steps=  411 RMS= 0.91073E-03 Markov E=    -417.3379120     t=   838979.4
Qu     208579 E=     -413.5072405339 steps=  380 RMS= 0.93749E-03 Markov E=    -417.0669532     t=   838980.4
Qu     208580 E=     -417.0669456391 steps=  345 RMS= 0.75112E-03 Markov E=    -417.0669532     t=   838981.3
Qu     208581 E=     -389.6138976029 steps=  740 RMS= 0.87425E-03 Markov E=    -417.0669456     t=   838983.8
Qu     208582 E=     -417.0669690801 steps=  484 RMS= 0.87914E-03 Markov E=    -417.0669456     t=   838985.2
Qu     208583 E=     -420.2668591924 steps=  294 RMS= 0.85798E-03 Markov E=    -417.0669691     t=   838985.9
Qu     208584 E=     -389.2321407382 steps=  621 RMS= 0.95489E-03 Markov E=    -420.2668592     t=   838988.0
Qu     208585 E=     -415.9472304534 steps=  869 RMS= 0.84440E-03 Markov E=    -420.2668592     t=   838991.0
Qu     208586 E=     -411.9489303578 steps=  371 RMS= 0.94684E-03 Markov E=    -420.2668592     t=   838992.0
Qu     208587 E=     -395.2103771971 steps=  553 RMS= 0.73139E-03 Markov E=    -420.2668592     t=   838993.7
Qu     208588 E=     -404.6182922382 steps=  456 RMS= 0.92272E-03 Markov E=    -420.2668592     t=   838994.9
Qu     208589 E=     3294.2464981959 steps= 1254 RMS= 0.65483E-03 Markov E=    -420.2668592     t=   838999.6
Qu     208590 E=     -413.5156240182 steps=  932 RMS= 0.87440E-03 Markov E=    -420.2668592     t=   839002.9
Qu     208591 E=     -410.8675225595 steps=  433 RMS= 0.78616E-03 Markov E=    -420.2668592     t=   839004.1
Qu     208592 E=     -407.7496182998 steps=  474 RMS= 0.98923E-03 Markov E=    -420.2668592     t=   839005.5
Qu     208593 E=     -405.4198991048 steps=  845 RMS= 0.62186E-03 Markov E=    -420.2668592     t=   839008.4
Qu     208594 E=     -409.1040890511 steps=  826 RMS= 0.97848E-03 Markov E=    -420.2668592     t=   839011.3
Qu     208595 E=     -395.3744856976 steps=  681 RMS= 0.84941E-03 Markov E=    -420.2668592     t=   839013.6
Qu     208596 E=     -406.2643804111 steps=  469 RMS= 0.93281E-03 Markov E=    -420.2668592     t=   839014.9
Qu     208597 E=     -415.7073692473 steps=  506 RMS= 0.87908E-03 Markov E=    -420.2668592     t=   839016.5
Qu     208598 E=     -417.0669303355 steps=  403 RMS= 0.87367E-03 Markov E=    -420.2668592     t=   839017.6
Qu     208599 E=     3287.5881614510 steps=  704 RMS= 0.77760E-03 Markov E=    -420.2668592     t=   839019.9
Qu     208600 E=     -417.0669676049 steps=  481 RMS= 0.97741E-03 Markov E=    -420.2668592     t=   839021.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     208601 E=     -401.9490588890 steps=  674 RMS= 0.95033E-03 Markov E=    -420.2668592     t=   839023.6
Qu     208602 E=     -417.6168113155 steps=  664 RMS= 0.81729E-03 Markov E=    -420.2668592     t=   839025.8
Qu     208603 E=     -417.6167870345 steps=  320 RMS= 0.98036E-03 Markov E=    -417.6168113     t=   839026.7
Qu     208604 E=     -417.6168097817 steps=  353 RMS= 0.98425E-03 Markov E=    -417.6167870     t=   839027.6
Qu     208605 E=     -410.4142015213 steps=  444 RMS= 0.98443E-03 Markov E=    -417.6168098     t=   839028.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208606  did not converge
Qu     208606 E=   557860.8142449210 steps= 4918 RMS= 0.70696E-02 Markov E=    -417.6168098     t=   839050.9
Qu     208607 E=     -412.4542928942 steps=  541 RMS= 0.87385E-03 Markov E=    -417.6168098     t=   839052.6
Qu     208608 E=     -417.6168016735 steps=  353 RMS= 0.96409E-03 Markov E=    -417.6168098     t=   839053.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208609  did not converge
Qu     208609 E=   406911.6603046975 steps= 4168 RMS= 0.10063E-01 Markov E=    -417.6168017     t=   839072.4
Qu     208610 E=     -420.2668560007 steps=  394 RMS= 0.98409E-03 Markov E=    -417.6168017     t=   839073.5
Qu     208611 E=     -409.4630851580 steps=  347 RMS= 0.82612E-03 Markov E=    -420.2668560     t=   839074.4
Qu     208612 E=     -411.9489576402 steps=  457 RMS= 0.63721E-03 Markov E=    -420.2668560     t=   839075.7
Qu     208613 E=     -411.9489531109 steps=  691 RMS= 0.93337E-03 Markov E=    -420.2668560     t=   839078.1
Qu     208614 E=     -410.7388511300 steps=  770 RMS= 0.83206E-03 Markov E=    -420.2668560     t=   839080.7
Qu     208615 E=     -419.4537638659 steps=  473 RMS= 0.93462E-03 Markov E=    -420.2668560     t=   839082.2
Qu     208616 E=     -410.4144221351 steps=  591 RMS= 0.97942E-03 Markov E=    -419.4537639     t=   839084.1
Qu     208617 E=     -418.1345168114 steps=  419 RMS= 0.98130E-03 Markov E=    -419.4537639     t=   839085.2
Qu     208618 E=     -413.3963169333 steps=  406 RMS= 0.98843E-03 Markov E=    -418.1345168     t=   839086.4
Qu     208619 E=     -415.7127796178 steps=  557 RMS= 0.77301E-03 Markov E=    -418.1345168     t=   839088.2
Qu     208620 E=     -415.7127478814 steps=  351 RMS= 0.91768E-03 Markov E=    -415.7127796     t=   839089.1
Qu     208621 E=     -391.0249911135 steps=  712 RMS= 0.84797E-03 Markov E=    -415.7127479     t=   839091.3
Qu     208622 E=     -405.6228273718 steps=  722 RMS= 0.90762E-03 Markov E=    -415.7127479     t=   839093.8
Qu     208623 E=     -408.9132212346 steps=  548 RMS= 0.78022E-03 Markov E=    -415.7127479     t=   839095.5
Qu     208624 E=     -400.1834911537 steps=  736 RMS= 0.81363E-03 Markov E=    -415.7127479     t=   839098.0
Qu     208625 E=     -400.2445869379 steps=  756 RMS= 0.99083E-03 Markov E=    -415.7127479     t=   839100.6
Qu     208626 E=     -404.3413675249 steps=  640 RMS= 0.85245E-03 Markov E=    -415.7127479     t=   839102.7
Qu     208627 E=     -415.7127539799 steps=  386 RMS= 0.96821E-03 Markov E=    -415.7127479     t=   839103.8
Qu     208628 E=     -417.0251187492 steps=  439 RMS= 0.98287E-03 Markov E=    -415.7127540     t=   839105.0
WARNING - Quench  208629  did not converge
Qu     208629 E=  1063454.2090065130 steps=10000 RMS= 0.14891E-01 Markov E=    -417.0251187     t=   839149.7
Qu     208630 E=     -413.6807389561 steps=  676 RMS= 0.95158E-03 Markov E=    -417.0251187     t=   839151.9
Qu     208631 E=     -419.1959749129 steps=  352 RMS= 0.93670E-03 Markov E=    -417.0251187     t=   839152.8
Qu     208632 E=     -414.4230758638 steps=  341 RMS= 0.89018E-03 Markov E=    -419.1959749     t=   839153.7
Qu     208633 E=     -417.0251299782 steps=  403 RMS= 0.91631E-03 Markov E=    -419.1959749     t=   839154.8
Qu     208634 E=     -417.0251402071 steps=  362 RMS= 0.93914E-03 Markov E=    -419.1959749     t=   839155.8
Qu     208635 E=     -415.4429352862 steps=  405 RMS= 0.76766E-03 Markov E=    -419.1959749     t=   839156.9
Qu     208636 E=     -403.2802471606 steps=  511 RMS= 0.84612E-03 Markov E=    -419.1959749     t=   839158.4
Qu     208637 E=     -414.4432108549 steps=  589 RMS= 0.88684E-03 Markov E=    -419.1959749     t=   839160.3
Qu     208638 E=     -419.1959812353 steps=  396 RMS= 0.99965E-03 Markov E=    -419.1959749     t=   839161.4
Qu     208639 E=     -408.2674861982 steps=  701 RMS= 0.90820E-03 Markov E=    -419.1959812     t=   839163.7
Qu     208640 E=     -415.4029046994 steps=  434 RMS= 0.90893E-03 Markov E=    -419.1959812     t=   839165.0
Qu     208641 E=     -411.8763866241 steps=  487 RMS= 0.90484E-03 Markov E=    -419.1959812     t=   839166.4
Qu     208642 E=     -410.4008115807 steps=  532 RMS= 0.93913E-03 Markov E=    -419.1959812     t=   839168.1
Qu     208643 E=     -408.7109217086 steps=  847 RMS= 0.65621E-03 Markov E=    -419.1959812     t=   839171.1
Qu     208644 E=     -419.1959810938 steps=  419 RMS= 0.92479E-03 Markov E=    -419.1959812     t=   839172.3
Qu     208645 E=     -397.8781890559 steps=  481 RMS= 0.98773E-03 Markov E=    -419.1959811     t=   839173.7
Qu     208646 E=     -406.7478457763 steps=  496 RMS= 0.93686E-03 Markov E=    -419.1959811     t=   839175.2
Qu     208647 E=     -413.2120102175 steps=  495 RMS= 0.80098E-03 Markov E=    -419.1959811     t=   839176.7
Qu     208648 E=     -410.4302730508 steps=  336 RMS= 0.81185E-03 Markov E=    -419.1959811     t=   839177.6
Qu     208649 E=     -419.1959755498 steps=  450 RMS= 0.84741E-03 Markov E=    -419.1959811     t=   839178.9
Qu     208650 E=     -415.8044945975 steps=  665 RMS= 0.93753E-03 Markov E=    -419.1959755     t=   839181.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     208651 E=     -406.0130438541 steps=  377 RMS= 0.86757E-03 Markov E=    -419.1959755     t=   839182.2
Qu     208652 E=     -390.8687116359 steps=  755 RMS= 0.88139E-03 Markov E=    -419.1959755     t=   839184.6
Qu     208653 E=     -419.1959704524 steps=  304 RMS= 0.79760E-03 Markov E=    -419.1959755     t=   839185.4
Qu     208654 E=     -384.6798280404 steps=  676 RMS= 0.98733E-03 Markov E=    -419.1959705     t=   839187.6
Qu     208655 E=     -408.1281214883 steps=  426 RMS= 0.86162E-03 Markov E=    -419.1959705     t=   839188.8
Qu     208656 E=     -419.1959839185 steps=  294 RMS= 0.82921E-03 Markov E=    -419.1959705     t=   839189.5
Qu     208657 E=     -417.0251353298 steps=  515 RMS= 0.95962E-03 Markov E=    -419.1959839     t=   839191.1
Qu     208658 E=     -407.2056411924 steps=  697 RMS= 0.94513E-03 Markov E=    -417.0251353     t=   839193.5
Qu     208659 E=     -409.8868515330 steps=  500 RMS= 0.93043E-03 Markov E=    -417.0251353     t=   839195.0
Qu     208660 E=     -417.0251413447 steps=  396 RMS= 0.89841E-03 Markov E=    -417.0251353     t=   839196.1
Qu     208661 E=     -397.2409875660 steps=  591 RMS= 0.87403E-03 Markov E=    -417.0251413     t=   839197.9
Qu     208662 E=     -402.5495391066 steps=  497 RMS= 0.98266E-03 Markov E=    -417.0251413     t=   839199.4
Qu     208663 E=     -417.0251386056 steps=  386 RMS= 0.93951E-03 Markov E=    -417.0251413     t=   839200.5
Qu     208664 E=     -419.1959811262 steps=  324 RMS= 0.76372E-03 Markov E=    -417.0251386     t=   839201.4
Qu     208665 E=     -419.1959501885 steps=  272 RMS= 0.99268E-03 Markov E=    -419.1959811     t=   839202.0
Qu     208666 E=     -416.2965767948 steps=  487 RMS= 0.89740E-03 Markov E=    -419.1959502     t=   839203.5
Qu     208667 E=     -414.6994401655 steps=  376 RMS= 0.66990E-03 Markov E=    -419.1959502     t=   839204.5
Qu     208668 E=     -410.7355609832 steps=  464 RMS= 0.67290E-03 Markov E=    -419.1959502     t=   839205.8
Qu     208669 E=     -419.1959675263 steps=  286 RMS= 0.99566E-03 Markov E=    -419.1959502     t=   839206.6
Qu     208670 E=     -419.1959815787 steps=  301 RMS= 0.97545E-03 Markov E=    -419.1959675     t=   839207.3
Qu     208671 E=     -417.0251426894 steps=  486 RMS= 0.92481E-03 Markov E=    -419.1959816     t=   839208.8
Qu     208672 E=     -417.0251449968 steps=  500 RMS= 0.96021E-03 Markov E=    -419.1959816     t=   839210.3
Qu     208673 E=     -417.0251357420 steps=  447 RMS= 0.93574E-03 Markov E=    -419.1959816     t=   839211.6
Qu     208674 E=     -413.3541344595 steps=  531 RMS= 0.99922E-03 Markov E=    -419.1959816     t=   839213.3
Qu     208675 E=     -411.4157285782 steps=  360 RMS= 0.93453E-03 Markov E=    -419.1959816     t=   839214.2
Qu     208676 E=     -411.4157383876 steps=  412 RMS= 0.88834E-03 Markov E=    -419.1959816     t=   839215.4
Qu     208677 E=     -418.3539150721 steps=  394 RMS= 0.95958E-03 Markov E=    -419.1959816     t=   839216.4
Qu     208678 E=     -418.3538874921 steps=  300 RMS= 0.98735E-03 Markov E=    -418.3539151     t=   839217.2
Qu     208679 E=     -415.7275291093 steps=  591 RMS= 0.97199E-03 Markov E=    -418.3538875     t=   839219.1
Qu     208680 E=     -411.7799096363 steps=  306 RMS= 0.99453E-03 Markov E=    -418.3538875     t=   839219.8
Qu     208681 E=     -418.7611835844 steps=  392 RMS= 0.97365E-03 Markov E=    -418.3538875     t=   839220.9
Qu     208682 E=     -398.9062588080 steps=  653 RMS= 0.90535E-03 Markov E=    -418.7611836     t=   839223.1
Qu     208683 E=     -418.7611779759 steps=  383 RMS= 0.98699E-03 Markov E=    -418.7611836     t=   839224.1
Qu     208684 E=     -396.1056765393 steps=  580 RMS= 0.94215E-03 Markov E=    -418.7611780     t=   839226.0
Qu     208685 E=     2100.3039119474 steps=  729 RMS= 0.85174E-03 Markov E=    -418.7611780     t=   839228.4
Qu     208686 E=     -418.3539101378 steps=  577 RMS= 0.99520E-03 Markov E=    -418.7611780     t=   839230.3
Qu     208687 E=     -419.0630557281 steps=  351 RMS= 0.81051E-03 Markov E=    -418.3539101     t=   839231.2
Qu     208688 E=     -419.0630447605 steps=  313 RMS= 0.99119E-03 Markov E=    -419.0630557     t=   839232.0
Qu     208689 E=     -411.1036378610 steps=  353 RMS= 0.93513E-03 Markov E=    -419.0630448     t=   839232.9
Qu     208690 E=     -408.5261591397 steps=  811 RMS= 0.96201E-03 Markov E=    -419.0630448     t=   839235.8
Qu     208691 E=     -419.0630518605 steps=  409 RMS= 0.99313E-03 Markov E=    -419.0630448     t=   839237.0
Qu     208692 E=     -416.1469307438 steps=  597 RMS= 0.90967E-03 Markov E=    -419.0630519     t=   839238.9
Qu     208693 E=     -415.8760856731 steps=  422 RMS= 0.83550E-03 Markov E=    -416.1469307     t=   839240.0
Qu     208694 E=     -419.0630624170 steps=  431 RMS= 0.77824E-03 Markov E=    -415.8760857     t=   839241.3
Qu     208695 E=     -419.0630520030 steps=  335 RMS= 0.85933E-03 Markov E=    -419.0630624     t=   839242.1
Qu     208696 E=     -406.6371212544 steps=  430 RMS= 0.98762E-03 Markov E=    -419.0630520     t=   839243.3
Qu     208697 E=     -415.8761064813 steps=  536 RMS= 0.93159E-03 Markov E=    -419.0630520     t=   839245.0
Qu     208698 E=     -416.1420244371 steps=  492 RMS= 0.95832E-03 Markov E=    -419.0630520     t=   839246.5
Qu     208699 E=     -402.9851201092 steps=  509 RMS= 0.90272E-03 Markov E=    -419.0630520     t=   839248.0
Qu     208700 E=     -419.0630543757 steps=  344 RMS= 0.97994E-03 Markov E=    -419.0630520     t=   839248.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     208701 E=     -414.2843116033 steps=  937 RMS= 0.97669E-03 Markov E=    -419.0630544     t=   839252.4
Qu     208702 E=     -415.8760736216 steps=  470 RMS= 0.97383E-03 Markov E=    -419.0630544     t=   839253.8
Qu     208703 E=     -400.2255097962 steps=  684 RMS= 0.86474E-03 Markov E=    -419.0630544     t=   839256.0
Qu     208704 E=     -419.0630479004 steps=  319 RMS= 0.79105E-03 Markov E=    -419.0630544     t=   839256.9
Qu     208705 E=     -396.2316219935 steps=  455 RMS= 0.83762E-03 Markov E=    -419.0630479     t=   839258.2
Qu     208706 E=     -419.0630573945 steps=  520 RMS= 0.87603E-03 Markov E=    -419.0630479     t=   839259.8
Qu     208707 E=     -414.5442832389 steps=  382 RMS= 0.85578E-03 Markov E=    -419.0630574     t=   839260.8
Qu     208708 E=     -419.0630618097 steps=  493 RMS= 0.89992E-03 Markov E=    -419.0630574     t=   839262.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208709  did not converge
Qu     208709 E=   555887.8520457960 steps= 6065 RMS= 0.24476E-01 Markov E=    -419.0630618     t=   839289.5
Qu     208710 E=     -414.6509060011 steps=  443 RMS= 0.95800E-03 Markov E=    -419.0630618     t=   839290.8
Qu     208711 E=     -409.8916220794 steps=  589 RMS= 0.99154E-03 Markov E=    -419.0630618     t=   839292.7
Qu     208712 E=     -406.9189227906 steps=  618 RMS= 0.95476E-03 Markov E=    -419.0630618     t=   839294.7
Qu     208713 E=     -416.1460446066 steps=  397 RMS= 0.92817E-03 Markov E=    -419.0630618     t=   839295.8
Qu     208714 E=     -415.0238159111 steps=  603 RMS= 0.84740E-03 Markov E=    -416.1460446     t=   839297.7
Qu     208715 E=     -416.1460616434 steps=  498 RMS= 0.95602E-03 Markov E=    -416.1460446     t=   839299.2
Qu     208716 E=     -397.0092899556 steps=  438 RMS= 0.90827E-03 Markov E=    -416.1460616     t=   839300.3
Qu     208717 E=     -397.0092599870 steps=  567 RMS= 0.89912E-03 Markov E=    -416.1460616     t=   839302.0
Qu     208718 E=     -395.4946201190 steps=  569 RMS= 0.98485E-03 Markov E=    -416.1460616     t=   839303.8
Qu     208719 E=     -415.8760907451 steps=  438 RMS= 0.94802E-03 Markov E=    -416.1460616     t=   839305.1
Qu     208720 E=     -415.8761043599 steps=  604 RMS= 0.92607E-03 Markov E=    -415.8760907     t=   839307.0
Qu     208721 E=     2068.6394985043 steps=  792 RMS= 0.98320E-03 Markov E=    -415.8761044     t=   839309.7
Qu     208722 E=     -416.1460449128 steps=  438 RMS= 0.93877E-03 Markov E=    -415.8761044     t=   839311.0
Qu     208723 E=     -393.8197739776 steps=  717 RMS= 0.98113E-03 Markov E=    -416.1460449     t=   839313.4
Qu     208724 E=     -414.6508991811 steps=  346 RMS= 0.88528E-03 Markov E=    -416.1460449     t=   839314.3
Qu     208725 E=     -414.6508820694 steps=  339 RMS= 0.97510E-03 Markov E=    -416.1460449     t=   839315.2
Qu     208726 E=     -415.8546021174 steps=  385 RMS= 0.92506E-03 Markov E=    -416.1460449     t=   839316.2
Qu     208727 E=     -415.8545994229 steps=  308 RMS= 0.99387E-03 Markov E=    -415.8546021     t=   839317.0
Qu     208728 E=     -415.7275428304 steps=  329 RMS= 0.77100E-03 Markov E=    -415.8545994     t=   839317.8
Qu     208729 E=     -415.7275271425 steps=  386 RMS= 0.93794E-03 Markov E=    -415.7275428     t=   839318.8
Qu     208730 E=     -401.4223950636 steps=  493 RMS= 0.93224E-03 Markov E=    -415.7275271     t=   839320.3
Qu     208731 E=     -383.6498025303 steps=  756 RMS= 0.98078E-03 Markov E=    -415.7275271     t=   839322.9
Qu     208732 E=     -411.3262742513 steps=  802 RMS= 0.76337E-03 Markov E=    -415.7275271     t=   839325.7
Qu     208733 E=     -397.0091976478 steps=  500 RMS= 0.98305E-03 Markov E=    -415.7275271     t=   839327.1
Qu     208734 E=     -415.7275444969 steps=  366 RMS= 0.87123E-03 Markov E=    -415.7275271     t=   839328.1
Qu     208735 E=     -416.3926700316 steps=  489 RMS= 0.97615E-03 Markov E=    -415.7275445     t=   839329.5
Qu     208736 E=     -416.3926626557 steps=  353 RMS= 0.93719E-03 Markov E=    -416.3926700     t=   839330.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208737  did not converge
Qu     208737 E=   419744.7314943944 steps= 7260 RMS= 0.50347E-02 Markov E=    -416.3926627     t=   839363.1
Qu     208738 E=     -412.0896066465 steps=  374 RMS= 0.99036E-03 Markov E=    -416.3926627     t=   839364.1
Qu     208739 E=     -416.3926675574 steps=  390 RMS= 0.86103E-03 Markov E=    -416.3926627     t=   839365.2
Qu     208740 E=     -411.1980832316 steps=  470 RMS= 0.97808E-03 Markov E=    -416.3926676     t=   839366.5
Qu     208741 E=     -400.7685677144 steps=  416 RMS= 0.74576E-03 Markov E=    -416.3926676     t=   839367.6
Qu     208742 E=     -377.7683463306 steps=  543 RMS= 0.93499E-03 Markov E=    -416.3926676     t=   839369.3
Qu     208743 E=     -414.4771561433 steps=  419 RMS= 0.99550E-03 Markov E=    -416.3926676     t=   839370.5
Qu     208744 E=     -416.0600886599 steps=  397 RMS= 0.87028E-03 Markov E=    -416.3926676     t=   839371.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208745  did not converge
Qu     208745 E=   557936.5205154627 steps= 6715 RMS= 0.30599E-02 Markov E=    -416.0600887     t=   839400.9
Qu     208746 E=     -403.5044783370 steps=  698 RMS= 0.98178E-03 Markov E=    -416.0600887     t=   839403.2
Qu     208747 E=     -416.0600515761 steps=  354 RMS= 0.97773E-03 Markov E=    -416.0600887     t=   839404.2
Qu     208748 E=     -413.7777360977 steps=  379 RMS= 0.90981E-03 Markov E=    -416.0600516     t=   839405.2
Qu     208749 E=     -413.6177741873 steps=  448 RMS= 0.77162E-03 Markov E=    -413.7777361     t=   839406.5
Qu     208750 E=     -396.1122152392 steps=  617 RMS= 0.86581E-03 Markov E=    -413.6177742     t=   839408.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     208751 E=     -397.3780965975 steps=  496 RMS= 0.94618E-03 Markov E=    -413.6177742     t=   839409.9
Qu     208752 E=     -397.6060220786 steps=  526 RMS= 0.88457E-03 Markov E=    -413.6177742     t=   839411.6
Qu     208753 E=     -416.0597275350 steps=  528 RMS= 0.88214E-03 Markov E=    -413.6177742     t=   839413.3
WARNING - Quench  208754  did not converge
Qu     208754 E=  1459123.3611502590 steps=10000 RMS= 0.26218     Markov E=    -416.0597275     t=   839457.7
Qu     208755 E=     -415.2382190473 steps=  385 RMS= 0.90851E-03 Markov E=    -416.0597275     t=   839458.8
Qu     208756 E=     -415.0693203824 steps=  582 RMS= 0.94237E-03 Markov E=    -415.2382190     t=   839460.6
Qu     208757 E=     -410.7221511731 steps=  447 RMS= 0.88709E-03 Markov E=    -415.0693204     t=   839461.9
Qu     208758 E=     -404.7692743054 steps=  381 RMS= 0.93898E-03 Markov E=    -415.0693204     t=   839462.9
Qu     208759 E=     -415.2332858805 steps=  754 RMS= 0.87647E-03 Markov E=    -415.0693204     t=   839465.6
Qu     208760 E=     -409.5711480415 steps=  424 RMS= 0.96752E-03 Markov E=    -415.2332859     t=   839466.8
Qu     208761 E=     -415.9110964824 steps=  470 RMS= 0.87862E-03 Markov E=    -415.2332859     t=   839468.1
Qu     208762 E=     -410.3928643217 steps=  446 RMS= 0.94711E-03 Markov E=    -415.9110965     t=   839469.4
Qu     208763 E=     -400.0141426359 steps=  938 RMS= 0.88433E-03 Markov E=    -415.9110965     t=   839472.8
WARNING - Quench  208764  did not converge
Qu     208764 E=   972722.6295617191 steps=10000 RMS=  1.1274     Markov E=    -415.9110965     t=   839516.7
Qu     208765 E=     -402.5731766084 steps=  502 RMS= 0.82583E-03 Markov E=    -415.9110965     t=   839518.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208766  did not converge
Qu     208766 E=     -405.8841321918 steps=  990 RMS= 0.25657E-01 Markov E=    -415.9110965     t=   839521.9
Qu     208767 E=     -415.9110670676 steps=  365 RMS= 0.85838E-03 Markov E=    -415.9110965     t=   839522.9
Qu     208768 E=     -395.2984382789 steps=  623 RMS= 0.93793E-03 Markov E=    -415.9110671     t=   839524.9
Qu     208769 E=     6971.7257902516 steps= 1110 RMS= 0.88923E-03 Markov E=    -415.9110671     t=   839528.9
Qu     208770 E=     -406.1503919517 steps=  874 RMS= 0.68880E-03 Markov E=    -415.9110671     t=   839531.8
Qu     208771 E=     -410.7085337976 steps=  655 RMS= 0.83417E-03 Markov E=    -415.9110671     t=   839534.0
Qu     208772 E=     -415.9110710398 steps=  448 RMS= 0.53575E-03 Markov E=    -415.9110671     t=   839535.3
Qu     208773 E=     -411.4200549453 steps=  654 RMS= 0.63192E-03 Markov E=    -415.9110710     t=   839537.5
Qu     208774 E=     -415.9111010167 steps=  504 RMS= 0.94816E-03 Markov E=    -415.9110710     t=   839539.0
Qu     208775 E=     -410.0172888064 steps=  377 RMS= 0.97560E-03 Markov E=    -415.9111010     t=   839540.0
Qu     208776 E=     -404.4649074026 steps=  617 RMS= 0.95574E-03 Markov E=    -415.9111010     t=   839542.0
Qu     208777 E=     -410.0241284198 steps=  617 RMS= 0.88173E-03 Markov E=    -415.9111010     t=   839544.0
Qu     208778 E=     -415.9110975235 steps=  588 RMS= 0.87804E-03 Markov E=    -415.9111010     t=   839545.9
Qu     208779 E=     -404.8890214822 steps=  595 RMS= 0.59151E-03 Markov E=    -415.9110975     t=   839547.9
Qu     208780 E=     -413.9455246301 steps=  759 RMS= 0.65979E-03 Markov E=    -415.9110975     t=   839550.4
Qu     208781 E=     -415.1707738041 steps=  345 RMS= 0.87358E-03 Markov E=    -415.9110975     t=   839551.3
Qu     208782 E=     -404.4498603805 steps=  595 RMS= 0.94327E-03 Markov E=    -415.9110975     t=   839553.2
Qu     208783 E=     -411.5208008501 steps=  461 RMS= 0.99137E-03 Markov E=    -415.9110975     t=   839554.5
Qu     208784 E=   148492.2478766856 steps= 4701 RMS= 0.89214E-03 Markov E=    -415.9110975     t=   839574.5
Qu     208785 E=     -415.8564066963 steps=  791 RMS= 0.91013E-03 Markov E=    -415.9110975     t=   839577.3
Qu     208786 E=     -395.8700476582 steps=  689 RMS= 0.79772E-03 Markov E=    -415.8564067     t=   839579.5
Qu     208787 E=     -386.8231866489 steps= 1245 RMS= 0.82356E-03 Markov E=    -415.8564067     t=   839584.3
Qu     208788 E=     -408.2741731734 steps= 1004 RMS= 0.72182E-03 Markov E=    -415.8564067     t=   839588.0
Qu     208789 E=     -399.1740452434 steps=  799 RMS= 0.85781E-03 Markov E=    -415.8564067     t=   839590.8
Qu     208790 E=     -389.6495618187 steps=  736 RMS= 0.81262E-03 Markov E=    -415.8564067     t=   839593.3
Qu     208791 E=     -415.9110782474 steps=  366 RMS= 0.89844E-03 Markov E=    -415.8564067     t=   839594.2
Qu     208792 E=     -415.9110139584 steps=  362 RMS= 0.97953E-03 Markov E=    -415.9110782     t=   839595.2
Qu     208793 E=     -394.4055781713 steps=  689 RMS= 0.93769E-03 Markov E=    -415.9110140     t=   839597.5
Qu     208794 E=     -404.1733040189 steps=  681 RMS= 0.88448E-03 Markov E=    -415.9110140     t=   839599.8
Qu     208795 E=     -410.3928801245 steps=  447 RMS= 0.83853E-03 Markov E=    -415.9110140     t=   839601.1
Qu     208796 E=     -404.3454387905 steps=  423 RMS= 0.77865E-03 Markov E=    -415.9110140     t=   839602.3
Qu     208797 E=     2092.7935908259 steps=  484 RMS= 0.89925E-03 Markov E=    -415.9110140     t=   839603.7
Qu     208798 E=     -403.3238720344 steps=  815 RMS= 0.94299E-03 Markov E=    -415.9110140     t=   839606.5
Qu     208799 E=     -415.9110825582 steps=  374 RMS= 0.93875E-03 Markov E=    -415.9110140     t=   839607.5
Qu     208800 E=     -410.4786989166 steps=  683 RMS= 0.71776E-03 Markov E=    -415.9110826     t=   839609.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     208801 E=     -390.9681333282 steps=  516 RMS= 0.97250E-03 Markov E=    -415.9110826     t=   839611.4
Qu     208802 E=     2959.2867814908 steps=  563 RMS= 0.98085E-03 Markov E=    -415.9110826     t=   839613.2
Qu     208803 E=     -399.2254259781 steps=  621 RMS= 0.78999E-03 Markov E=    -415.9110826     t=   839615.2
Qu     208804 E=     -396.5093460588 steps=  347 RMS= 0.90253E-03 Markov E=    -415.9110826     t=   839616.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208805  did not converge
Qu     208805 E=     3300.4151629754 steps=  989 RMS= 0.89225E-02 Markov E=    -415.9110826     t=   839619.8
Qu     208806 E=     -415.9110895368 steps=  401 RMS= 0.99290E-03 Markov E=    -415.9110826     t=   839620.9
Qu     208807 E=     -407.9830225718 steps=  744 RMS= 0.93788E-03 Markov E=    -415.9110895     t=   839623.5
Qu     208808 E=     -401.5047892283 steps=  511 RMS= 0.98545E-03 Markov E=    -415.9110895     t=   839625.0
Qu     208809 E=     -398.2572421964 steps=  676 RMS= 0.91787E-03 Markov E=    -415.9110895     t=   839627.3
Qu     208810 E=     -413.0103629397 steps=  507 RMS= 0.93582E-03 Markov E=    -415.9110895     t=   839628.8
Qu     208811 E=     -405.2310225919 steps=  601 RMS= 0.89395E-03 Markov E=    -413.0103629     t=   839630.7
Qu     208812 E=     -409.3633916563 steps=  410 RMS= 0.86071E-03 Markov E=    -413.0103629     t=   839631.8
Qu     208813 E=     -415.1764343923 steps=  606 RMS= 0.94657E-03 Markov E=    -413.0103629     t=   839633.8
Qu     208814 E=     -412.8267889423 steps=  562 RMS= 0.72799E-03 Markov E=    -415.1764344     t=   839635.5
Qu     208815 E=     -410.1691632849 steps=  665 RMS= 0.85793E-03 Markov E=    -415.1764344     t=   839637.7
Qu     208816 E=     -410.1617646691 steps=  448 RMS= 0.77503E-03 Markov E=    -415.1764344     t=   839639.0
Qu     208817 E=     -415.1818748203 steps=  634 RMS= 0.85506E-03 Markov E=    -415.1764344     t=   839641.1
Qu     208818 E=     -396.1988081894 steps=  614 RMS= 0.95416E-03 Markov E=    -415.1818748     t=   839643.1
Qu     208819 E=     -415.1708262965 steps=  470 RMS= 0.93025E-03 Markov E=    -415.1818748     t=   839644.4
Qu     208820 E=     -405.9677680763 steps=  533 RMS= 0.88060E-03 Markov E=    -415.1708263     t=   839646.1
Qu     208821 E=     -415.1707987474 steps=  407 RMS= 0.82977E-03 Markov E=    -415.1708263     t=   839647.2
Qu     208822 E=     -415.1708414805 steps=  526 RMS= 0.86644E-03 Markov E=    -415.1707987     t=   839648.9
Qu     208823 E=     -385.4643074476 steps=  759 RMS= 0.98116E-03 Markov E=    -415.1708415     t=   839651.4
Qu     208824 E=     -415.1708323737 steps=  434 RMS= 0.88232E-03 Markov E=    -415.1708415     t=   839652.7
Qu     208825 E=     -402.5606033276 steps=  679 RMS= 0.99379E-03 Markov E=    -415.1708324     t=   839655.0
Qu     208826 E=     -415.9111004496 steps=  645 RMS= 0.90698E-03 Markov E=    -415.1708324     t=   839657.2
Qu     208827 E=     2078.6381022659 steps=  924 RMS= 0.99659E-03 Markov E=    -415.9111004     t=   839660.5
Qu     208828 E=     -411.9571752708 steps=  634 RMS= 0.84836E-03 Markov E=    -415.9111004     t=   839662.6
Qu     208829 E=     -375.2954966881 steps=  417 RMS= 0.93284E-03 Markov E=    -415.9111004     t=   839663.8
Qu     208830 E=     -408.2505733071 steps=  555 RMS= 0.82120E-03 Markov E=    -415.9111004     t=   839665.5
Qu     208831 E=     -399.5362098812 steps=  467 RMS= 0.95580E-03 Markov E=    -415.9111004     t=   839666.8
Qu     208832 E=     -406.3242972288 steps=  472 RMS= 0.93476E-03 Markov E=    -415.9111004     t=   839668.2
Qu     208833 E=     -415.9110464258 steps=  318 RMS= 0.89407E-03 Markov E=    -415.9111004     t=   839669.0
Qu     208834 E=     -396.5845717411 steps=  665 RMS= 0.72509E-03 Markov E=    -415.9110464     t=   839671.2
Qu     208835 E=     -410.0240305794 steps=  522 RMS= 0.93378E-03 Markov E=    -415.9110464     t=   839672.8
Qu     208836 E=     -410.3928946333 steps=  535 RMS= 0.76490E-03 Markov E=    -415.9110464     t=   839674.4
Qu     208837 E=     -415.9110975980 steps=  410 RMS= 0.94279E-03 Markov E=    -415.9110464     t=   839675.6
Qu     208838 E=     -415.9111006146 steps=  537 RMS= 0.87724E-03 Markov E=    -415.9110976     t=   839677.3
Qu     208839 E=     -402.5087034455 steps=  568 RMS= 0.79946E-03 Markov E=    -415.9111006     t=   839679.0
Qu     208840 E=     -398.3184009618 steps=  711 RMS= 0.88947E-03 Markov E=    -415.9111006     t=   839681.4
Qu     208841 E=     -405.0637980748 steps=  578 RMS= 0.98539E-03 Markov E=    -415.9111006     t=   839683.3
Qu     208842 E=     -415.9110794358 steps=  441 RMS= 0.82355E-03 Markov E=    -415.9111006     t=   839684.6
Qu     208843 E=     -409.9854264169 steps=  518 RMS= 0.88102E-03 Markov E=    -415.9110794     t=   839686.2
Qu     208844 E=     -415.9110940186 steps=  429 RMS= 0.81418E-03 Markov E=    -415.9110794     t=   839687.4
Qu     208845 E=     -415.9110937363 steps=  435 RMS= 0.59576E-03 Markov E=    -415.9110940     t=   839688.6
Qu     208846 E=     -410.2586900158 steps=  814 RMS= 0.89410E-03 Markov E=    -415.9110937     t=   839691.5
Qu     208847 E=     -409.2850999644 steps=  485 RMS= 0.93936E-03 Markov E=    -415.9110937     t=   839693.0
Qu     208848 E=     -398.1744807588 steps=  456 RMS= 0.95413E-03 Markov E=    -415.9110937     t=   839694.3
Qu     208849 E=     -413.6601842908 steps=  390 RMS= 0.95120E-03 Markov E=    -415.9110937     t=   839695.4
Qu     208850 E=     -407.2703114945 steps=  585 RMS= 0.77623E-03 Markov E=    -415.9110937     t=   839697.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     208851 E=     -412.5542364609 steps=  629 RMS= 0.84364E-03 Markov E=    -415.9110937     t=   839699.3
Qu     208852 E=     -396.7682641596 steps= 1021 RMS= 0.97227E-03 Markov E=    -415.9110937     t=   839703.1
Qu     208853 E=     -415.9110897939 steps=  419 RMS= 0.86127E-03 Markov E=    -415.9110937     t=   839704.3
Qu     208854 E=     -399.2254195647 steps=  528 RMS= 0.90017E-03 Markov E=    -415.9110898     t=   839705.8
Qu     208855 E=     -415.9110792160 steps=  345 RMS= 0.70966E-03 Markov E=    -415.9110898     t=   839706.7
Qu     208856 E=     -415.9110936978 steps=  352 RMS= 0.85168E-03 Markov E=    -415.9110792     t=   839707.7
Qu     208857 E=     -413.2684459295 steps=  438 RMS= 0.96950E-03 Markov E=    -415.9110937     t=   839708.9
Qu     208858 E=     -392.4926582021 steps=  647 RMS= 0.97368E-03 Markov E=    -413.2684459     t=   839711.0
Qu     208859 E=     -413.5070943724 steps=  520 RMS= 0.77125E-03 Markov E=    -413.2684459     t=   839712.6
Qu     208860 E=     -398.5009173779 steps=  505 RMS= 0.75451E-03 Markov E=    -413.5070944     t=   839714.1
Qu     208861 E=     -392.7348964947 steps=  672 RMS= 0.53946E-03 Markov E=    -413.5070944     t=   839716.4
Qu     208862 E=     -413.6601479541 steps=  680 RMS= 0.87688E-03 Markov E=    -413.5070944     t=   839718.7
Qu     208863 E=     -413.6602046955 steps=  496 RMS= 0.94003E-03 Markov E=    -413.6601480     t=   839720.2
Qu     208864 E=     -413.6601983526 steps=  451 RMS= 0.82330E-03 Markov E=    -413.6602047     t=   839721.5
Qu     208865 E=     -406.3243433851 steps=  701 RMS= 0.66591E-03 Markov E=    -413.6601984     t=   839723.9
Qu     208866 E=     -410.3928881441 steps=  821 RMS= 0.76199E-03 Markov E=    -413.6601984     t=   839726.8
Qu     208867 E=     -395.7863483425 steps=  845 RMS= 0.99172E-03 Markov E=    -410.3928881     t=   839729.8
Qu     208868 E=     -410.4255952808 steps=  434 RMS= 0.81843E-03 Markov E=    -410.3928881     t=   839731.1
Qu     208869 E=     -411.0757472409 steps=  423 RMS= 0.78867E-03 Markov E=    -410.4255953     t=   839732.2
Qu     208870 E=     -411.0757262818 steps=  440 RMS= 0.93909E-03 Markov E=    -411.0757472     t=   839733.5
Qu     208871 E=     -408.8859956817 steps=  940 RMS= 0.88516E-03 Markov E=    -411.0757263     t=   839736.8
Qu     208872 E=     -395.3831650976 steps= 1130 RMS= 0.99411E-03 Markov E=    -408.8859957     t=   839741.0
Qu     208873 E=     -414.1057390383 steps=  963 RMS= 0.99596E-03 Markov E=    -408.8859957     t=   839744.5
Qu     208874 E=     -408.7725588434 steps=  425 RMS= 0.80226E-03 Markov E=    -414.1057390     t=   839745.7
Qu     208875 E=     -409.2627621002 steps=  337 RMS= 0.92745E-03 Markov E=    -414.1057390     t=   839746.6
Qu     208876 E=     -409.2630072171 steps=  498 RMS= 0.66244E-03 Markov E=    -414.1057390     t=   839748.0
Qu     208877 E=     -413.3079231077 steps=  539 RMS= 0.89931E-03 Markov E=    -414.1057390     t=   839749.7
Qu     208878 E=     -415.0151954886 steps=  580 RMS= 0.91459E-03 Markov E=    -414.1057390     t=   839751.6
Qu     208879 E=     -400.3585266527 steps=  512 RMS= 0.94919E-03 Markov E=    -415.0151955     t=   839753.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208880  did not converge
Qu     208880 E=   389022.3077363445 steps= 5354 RMS= 0.43625E-02 Markov E=    -415.0151955     t=   839777.3
Qu     208881 E=     -399.0539880894 steps= 1094 RMS= 0.93246E-03 Markov E=    -415.0151955     t=   839781.3
Qu     208882 E=     -399.4476131706 steps=  698 RMS= 0.56150E-03 Markov E=    -415.0151955     t=   839783.7
Qu     208883 E=     -415.0151452655 steps=  338 RMS= 0.95349E-03 Markov E=    -415.0151955     t=   839784.5
Qu     208884 E=     -396.6557060288 steps=  539 RMS= 0.96857E-03 Markov E=    -415.0151453     t=   839786.2
Qu     208885 E=     -415.0150804990 steps=  378 RMS= 0.85958E-03 Markov E=    -415.0151453     t=   839787.2
Qu     208886 E=     -408.6547395152 steps=  754 RMS= 0.60203E-03 Markov E=    -415.0150805     t=   839789.9
Qu     208887 E=     -400.1934026564 steps=  505 RMS= 0.96432E-03 Markov E=    -415.0150805     t=   839791.4
Qu     208888 E=     -399.4042222986 steps= 1388 RMS= 0.96980E-03 Markov E=    -415.0150805     t=   839796.9
Qu     208889 E=     -400.1935223804 steps=  661 RMS= 0.96206E-03 Markov E=    -415.0150805     t=   839799.0
Qu     208890 E=     -411.9969112162 steps=  976 RMS= 0.82956E-03 Markov E=    -415.0150805     t=   839802.6
Qu     208891 E=     -415.0152252244 steps=  583 RMS= 0.64086E-03 Markov E=    -415.0150805     t=   839804.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208892  did not converge
Qu     208892 E=   147619.3599659473 steps= 3832 RMS= 0.15490E-02 Markov E=    -415.0152252     t=   839821.8
Qu     208893 E=     -415.0148897242 steps=  536 RMS= 0.81744E-03 Markov E=    -415.0152252     t=   839823.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208894  did not converge
Qu     208894 E=   564375.8881099846 steps= 6842 RMS= 0.62967E-02 Markov E=    -415.0148897     t=   839853.4
Qu     208895 E=     -411.6952381734 steps=  488 RMS= 0.89358E-03 Markov E=    -415.0148897     t=   839854.9
Qu     208896 E=     -406.5433433460 steps=  950 RMS= 0.91620E-03 Markov E=    -415.0148897     t=   839858.4
Qu     208897 E=     -396.4110074202 steps=  587 RMS= 0.89907E-03 Markov E=    -415.0148897     t=   839860.3
Qu     208898 E=     -411.7378690532 steps=  451 RMS= 0.92780E-03 Markov E=    -415.0148897     t=   839861.6
Qu     208899 E=     -411.9912484527 steps=  746 RMS= 0.83734E-03 Markov E=    -415.0148897     t=   839864.2
Qu     208900 E=     -402.4378165352 steps=  694 RMS= 0.74615E-03 Markov E=    -415.0148897     t=   839866.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     208901 E=     -397.2376750170 steps=  901 RMS= 0.87080E-03 Markov E=    -415.0148897     t=   839869.8
Qu     208902 E=     -415.0152236944 steps=  581 RMS= 0.98615E-03 Markov E=    -415.0148897     t=   839871.7
Qu     208903 E=     -394.7528567780 steps=  716 RMS= 0.94087E-03 Markov E=    -415.0152237     t=   839874.1
Qu     208904 E=     -410.5008093636 steps=  629 RMS= 0.89082E-03 Markov E=    -415.0152237     t=   839876.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208905  did not converge
Qu     208905 E=     -397.2255359596 steps=  991 RMS= 0.28929E-02 Markov E=    -415.0152237     t=   839880.0
Qu     208906 E=     -402.7088214862 steps=  651 RMS= 0.98140E-03 Markov E=    -415.0152237     t=   839882.2
Qu     208907 E=     -412.5517954400 steps=  886 RMS= 0.81086E-03 Markov E=    -415.0152237     t=   839885.4
Qu     208908 E=     -411.6952053887 steps=  912 RMS= 0.88271E-03 Markov E=    -415.0152237     t=   839888.8
Qu     208909 E=     -410.8199677038 steps=  753 RMS= 0.96044E-03 Markov E=    -415.0152237     t=   839891.5
Qu     208910 E=     -402.9509678355 steps= 1084 RMS= 0.86030E-03 Markov E=    -415.0152237     t=   839895.6
Qu     208911 E=     -411.6951998186 steps=  579 RMS= 0.99316E-03 Markov E=    -415.0152237     t=   839897.4
Qu     208912 E=     -415.0152384711 steps=  443 RMS= 0.91773E-03 Markov E=    -415.0152237     t=   839898.7
Qu     208913 E=     -411.6952649521 steps=  566 RMS= 0.69131E-03 Markov E=    -415.0152385     t=   839900.5
Qu     208914 E=     -412.6616507688 steps=  394 RMS= 0.87114E-03 Markov E=    -415.0152385     t=   839901.6
Qu     208915 E=     -393.8621410909 steps=  473 RMS= 0.89148E-03 Markov E=    -412.6616508     t=   839903.0
Qu     208916 E=     -399.1553865912 steps=  635 RMS= 0.97639E-03 Markov E=    -412.6616508     t=   839905.0
Qu     208917 E=     -399.4476076403 steps=  507 RMS= 0.88711E-03 Markov E=    -412.6616508     t=   839906.5
Qu     208918 E=     -406.8619988264 steps=  633 RMS= 0.72941E-03 Markov E=    -412.6616508     t=   839908.6
Qu     208919 E=     -386.7300223786 steps=  740 RMS= 0.89630E-03 Markov E=    -412.6616508     t=   839911.1
Qu     208920 E=     -412.6616165438 steps=  283 RMS= 0.93575E-03 Markov E=    -412.6616508     t=   839911.8
Qu     208921 E=     2078.5499278120 steps=  797 RMS= 0.76883E-03 Markov E=    -412.6616165     t=   839914.6
Qu     208922 E=     -411.9726849328 steps=  629 RMS= 0.97920E-03 Markov E=    -412.6616165     t=   839916.7
Qu     208923 E=     -416.8550477647 steps=  475 RMS= 0.92894E-03 Markov E=    -412.6616165     t=   839918.1
Qu     208924 E=     -408.3766279229 steps=  569 RMS= 0.96496E-03 Markov E=    -416.8550478     t=   839919.9
Qu     208925 E=     -416.8550398479 steps=  319 RMS= 0.86873E-03 Markov E=    -416.8550478     t=   839920.7
Qu     208926 E=     -401.7020896827 steps=  721 RMS= 0.89220E-03 Markov E=    -416.8550398     t=   839923.1
Qu     208927 E=     -403.7128937081 steps=  852 RMS= 0.42681E-03 Markov E=    -416.8550398     t=   839926.1
Qu     208928 E=     -405.4245317472 steps=  748 RMS= 0.85190E-03 Markov E=    -416.8550398     t=   839928.7
Qu     208929 E=     -411.7919742609 steps=  742 RMS= 0.81015E-03 Markov E=    -416.8550398     t=   839931.3
Qu     208930 E=     -411.9912835199 steps=  744 RMS= 0.73098E-03 Markov E=    -416.8550398     t=   839934.0
Qu     208931 E=     -396.4898978168 steps=  483 RMS= 0.98835E-03 Markov E=    -416.8550398     t=   839935.4
Qu     208932 E=     2075.8120632492 steps=  494 RMS= 0.98526E-03 Markov E=    -416.8550398     t=   839936.9
Qu     208933 E=     -410.5008700834 steps=  360 RMS= 0.78034E-03 Markov E=    -416.8550398     t=   839937.8
Qu     208934 E=     -416.8550295715 steps=  349 RMS= 0.93110E-03 Markov E=    -416.8550398     t=   839938.7
Qu     208935 E=     -413.9198022963 steps=  441 RMS= 0.93390E-03 Markov E=    -416.8550296     t=   839940.0
Qu     208936 E=     -413.9198406128 steps=  353 RMS= 0.74863E-03 Markov E=    -413.9198023     t=   839940.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208937  did not converge
Qu     208937 E=   148934.3587490745 steps= 3128 RMS= 0.16038E-02 Markov E=    -413.9198406     t=   839954.6
Qu     208938 E=     -411.4989258672 steps=  403 RMS= 0.74129E-03 Markov E=    -413.9198406     t=   839955.7
Qu     208939 E=     -413.9198391768 steps=  380 RMS= 0.73784E-03 Markov E=    -413.9198406     t=   839956.8
Qu     208940 E=     -408.0150391373 steps=  604 RMS= 0.74822E-03 Markov E=    -413.9198392     t=   839958.7
Qu     208941 E=     -390.5423888960 steps=  698 RMS= 0.86462E-03 Markov E=    -413.9198392     t=   839961.1
Qu     208942 E=     2087.7544297098 steps=  492 RMS= 0.77424E-03 Markov E=    -413.9198392     t=   839962.6
Qu     208943 E=     -383.6604733692 steps=  913 RMS= 0.89815E-03 Markov E=    -413.9198392     t=   839966.0
Qu     208944 E=     -408.2128885930 steps=  525 RMS= 0.66738E-03 Markov E=    -413.9198392     t=   839967.6
Qu     208945 E=     -395.4479493153 steps=  510 RMS= 0.78305E-03 Markov E=    -413.9198392     t=   839969.1
Qu     208946 E=     -413.9198368372 steps=  365 RMS= 0.98924E-03 Markov E=    -413.9198392     t=   839970.1
Qu     208947 E=     -411.4989155087 steps=  534 RMS= 0.99274E-03 Markov E=    -413.9198368     t=   839971.8
Qu     208948 E=     -397.7333036959 steps=  512 RMS= 0.81564E-03 Markov E=    -413.9198368     t=   839973.3
Qu     208949 E=     -411.4988980095 steps=  686 RMS= 0.68135E-03 Markov E=    -413.9198368     t=   839975.7
Qu     208950 E=     -411.1908307164 steps=  694 RMS= 0.86627E-03 Markov E=    -413.9198368     t=   839978.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     208951 E=     -413.9198328753 steps=  415 RMS= 0.96043E-03 Markov E=    -413.9198368     t=   839979.2
Qu     208952 E=     -416.8550377992 steps=  324 RMS= 0.93186E-03 Markov E=    -413.9198329     t=   839980.0
Qu     208953 E=     -410.5054198221 steps=  578 RMS= 0.93604E-03 Markov E=    -416.8550378     t=   839981.9
Qu     208954 E=     2070.9309995933 steps=  667 RMS= 0.82380E-03 Markov E=    -416.8550378     t=   839984.1
Qu     208955 E=     -395.8041404169 steps=  802 RMS= 0.81240E-03 Markov E=    -416.8550378     t=   839986.8
Qu     208956 E=     -416.8550348958 steps=  288 RMS= 0.89005E-03 Markov E=    -416.8550378     t=   839987.5
Qu     208957 E=     -409.6882131957 steps=  606 RMS= 0.90871E-03 Markov E=    -416.8550349     t=   839989.5
Qu     208958 E=     -413.9198410931 steps=  408 RMS= 0.83967E-03 Markov E=    -416.8550349     t=   839990.6
Qu     208959 E=     -416.8550583487 steps=  413 RMS= 0.83217E-03 Markov E=    -416.8550349     t=   839991.8
Qu     208960 E=     -412.5249147842 steps=  601 RMS= 0.85581E-03 Markov E=    -416.8550583     t=   839993.7
Qu     208961 E=   148949.4782874110 steps= 4235 RMS= 0.71629E-03 Markov E=    -416.8550583     t=   840012.3
Qu     208962 E=     -416.8550524178 steps=  399 RMS= 0.98809E-03 Markov E=    -416.8550583     t=   840013.4
Qu     208963 E=     -412.5248420153 steps=  452 RMS= 0.90364E-03 Markov E=    -416.8550524     t=   840014.7
Qu     208964 E=     3290.1443570011 steps=  759 RMS= 0.90086E-03 Markov E=    -416.8550524     t=   840017.3
Qu     208965 E=     -395.2856606035 steps=  810 RMS= 0.63569E-03 Markov E=    -416.8550524     t=   840020.1
Qu     208966 E=     -411.9923641314 steps=  551 RMS= 0.75202E-03 Markov E=    -416.8550524     t=   840021.8
Qu     208967 E=     -396.3520701823 steps=  745 RMS= 0.51243E-03 Markov E=    -416.8550524     t=   840024.3
Qu     208968 E=     -414.4882191736 steps=  403 RMS= 0.75694E-03 Markov E=    -416.8550524     t=   840025.4
Qu     208969 E=     -416.8550464128 steps=  465 RMS= 0.94946E-03 Markov E=    -416.8550524     t=   840026.8
Qu     208970 E=     -416.8596178108 steps=  576 RMS= 0.95111E-03 Markov E=    -416.8550464     t=   840028.6
Qu     208971 E=     -396.0574857140 steps=  690 RMS= 0.94170E-03 Markov E=    -416.8596178     t=   840030.9
Qu     208972 E=     3295.5103081933 steps=  688 RMS= 0.94513E-03 Markov E=    -416.8596178     t=   840033.2
Qu     208973 E=     -410.5008504100 steps=  372 RMS= 0.90398E-03 Markov E=    -416.8596178     t=   840034.2
Qu     208974 E=     -416.8550430427 steps=  304 RMS= 0.86785E-03 Markov E=    -416.8596178     t=   840035.0
Qu     208975 E=     -409.2630073405 steps=  799 RMS= 0.92840E-03 Markov E=    -416.8550430     t=   840037.8
Qu     208976 E=     -414.4882486186 steps=  521 RMS= 0.89589E-03 Markov E=    -416.8550430     t=   840039.4
Qu     208977 E=     -400.1393637311 steps=  793 RMS= 0.56330E-03 Markov E=    -416.8550430     t=   840042.1
Qu     208978 E=     -416.8550500770 steps=  309 RMS= 0.74418E-03 Markov E=    -416.8550430     t=   840042.9
Qu     208979 E=     -402.4161779234 steps=  620 RMS= 0.97573E-03 Markov E=    -416.8550501     t=   840044.9
Qu     208980 E=     -411.9969072658 steps=  726 RMS= 0.77745E-03 Markov E=    -416.8550501     t=   840047.4
Qu     208981 E=     -412.5248874627 steps=  539 RMS= 0.89627E-03 Markov E=    -416.8550501     t=   840049.0
Qu     208982 E=     2074.7812533724 steps=  651 RMS= 0.91050E-03 Markov E=    -416.8550501     t=   840051.2
Qu     208983 E=     -414.4114549967 steps=  636 RMS= 0.76824E-03 Markov E=    -416.8550501     t=   840053.3
Qu     208984 E=     -393.7401015161 steps=  788 RMS= 0.79680E-03 Markov E=    -416.8550501     t=   840056.0
Qu     208985 E=     -410.5008589047 steps=  405 RMS= 0.85387E-03 Markov E=    -416.8550501     t=   840057.1
Qu     208986 E=     -398.6810810724 steps=  824 RMS= 0.94040E-03 Markov E=    -416.8550501     t=   840060.0
Qu     208987 E=     -414.4882574240 steps=  524 RMS= 0.88568E-03 Markov E=    -416.8550501     t=   840061.6
Qu     208988 E=     -389.7522314815 steps=  737 RMS= 0.70722E-03 Markov E=    -416.8550501     t=   840064.1
Qu     208989 E=     -411.9912871323 steps=  439 RMS= 0.90020E-03 Markov E=    -416.8550501     t=   840065.3
Qu     208990 E=     3291.8721205547 steps=  815 RMS= 0.72004E-03 Markov E=    -416.8550501     t=   840068.2
Qu     208991 E=     -412.5248992864 steps=  561 RMS= 0.92472E-03 Markov E=    -416.8550501     t=   840070.0
Qu     208992 E=     -411.6952597472 steps=  524 RMS= 0.97668E-03 Markov E=    -416.8550501     t=   840071.6
Qu     208993 E=     -411.2997549271 steps=  376 RMS= 0.94448E-03 Markov E=    -416.8550501     t=   840072.6
Qu     208994 E=     -411.9912747980 steps=  627 RMS= 0.93214E-03 Markov E=    -416.8550501     t=   840074.7
Qu     208995 E=     -397.7943030535 steps=  640 RMS= 0.86846E-03 Markov E=    -416.8550501     t=   840076.8
Qu     208996 E=     -416.8550591300 steps=  382 RMS= 0.94558E-03 Markov E=    -416.8550501     t=   840077.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  208997  did not converge
Qu     208997 E=   562166.0307177673 steps= 8035 RMS= 0.49593E-02 Markov E=    -416.8550591     t=   840113.6
Qu     208998 E=     2075.9962571528 steps=  664 RMS= 0.79288E-03 Markov E=    -416.8550591     t=   840115.8
Qu     208999 E=     3265.1072896038 steps=  791 RMS= 0.99332E-03 Markov E=    -416.8550591     t=   840118.5
Qu     209000 E=     -414.4114711471 steps=  622 RMS= 0.97622E-03 Markov E=    -416.8550591     t=   840120.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     209001 E=     2959.0428642754 steps=  590 RMS= 0.95120E-03 Markov E=    -416.8550591     t=   840122.5
Qu     209002 E=     -398.9692489461 steps=  492 RMS= 0.93271E-03 Markov E=    -416.8550591     t=   840123.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209003  did not converge
Qu     209003 E=   403296.8625260859 steps= 7274 RMS= 0.60072E-02 Markov E=    -416.8550591     t=   840156.7
Qu     209004 E=     -416.8550402126 steps=  387 RMS= 0.97493E-03 Markov E=    -416.8550591     t=   840157.8
Qu     209005 E=     -411.9911911595 steps=  562 RMS= 0.88607E-03 Markov E=    -416.8550402     t=   840159.5
Qu     209006 E=     -412.5248959942 steps=  498 RMS= 0.98059E-03 Markov E=    -416.8550402     t=   840161.0
Qu     209007 E=     -393.9019545757 steps=  504 RMS= 0.98007E-03 Markov E=    -416.8550402     t=   840162.6
Qu     209008 E=     -411.9923861510 steps=  618 RMS= 0.97694E-03 Markov E=    -416.8550402     t=   840164.6
Qu     209009 E=     -411.9912878936 steps=  469 RMS= 0.61469E-03 Markov E=    -416.8550402     t=   840165.9
Qu     209010 E=     -408.6005408993 steps=  519 RMS= 0.98832E-03 Markov E=    -416.8550402     t=   840167.5
Qu     209011 E=     -412.5248723419 steps=  499 RMS= 0.77817E-03 Markov E=    -416.8550402     t=   840169.0
Qu     209012 E=     -412.6616541747 steps=  433 RMS= 0.96465E-03 Markov E=    -416.8550402     t=   840170.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209013  did not converge
Qu     209013 E=   564368.5209629742 steps= 6031 RMS= 0.97121E-02 Markov E=    -416.8550402     t=   840197.2
Qu     209014 E=     -402.7831371237 steps=  742 RMS= 0.84012E-03 Markov E=    -416.8550402     t=   840199.8
Qu     209015 E=     -407.2703419316 steps=  505 RMS= 0.92887E-03 Markov E=    -416.8550402     t=   840201.3
Qu     209016 E=     -412.5249129017 steps=  454 RMS= 0.79735E-03 Markov E=    -416.8550402     t=   840202.6
Qu     209017 E=     -412.5248226896 steps=  361 RMS= 0.82558E-03 Markov E=    -416.8550402     t=   840203.6
Qu     209018 E=     -412.5249116058 steps=  477 RMS= 0.94134E-03 Markov E=    -416.8550402     t=   840205.0
Qu     209019 E=     -412.5249125336 steps=  602 RMS= 0.76479E-03 Markov E=    -416.8550402     t=   840206.9
Qu     209020 E=     -396.8555997856 steps=  424 RMS= 0.75088E-03 Markov E=    -412.5249125     t=   840208.1
Qu     209021 E=     -410.5008050255 steps=  484 RMS= 0.97804E-03 Markov E=    -412.5249125     t=   840209.5
Qu     209022 E=     -411.6952691242 steps=  424 RMS= 0.97800E-03 Markov E=    -412.5249125     t=   840210.7
Qu     209023 E=     -412.5248858373 steps=  420 RMS= 0.76378E-03 Markov E=    -412.5249125     t=   840211.9
Qu     209024 E=     -412.5249158629 steps=  534 RMS= 0.90276E-03 Markov E=    -412.5248858     t=   840213.6
Qu     209025 E=     -412.5249069866 steps=  444 RMS= 0.83975E-03 Markov E=    -412.5249159     t=   840214.8
Qu     209026 E=     -372.9867215750 steps=  781 RMS= 0.76447E-03 Markov E=    -412.5249070     t=   840217.5
Qu     209027 E=     -412.5362381174 steps=  523 RMS= 0.98421E-03 Markov E=    -412.5249070     t=   840219.1
Qu     209028 E=     -412.5249132944 steps=  525 RMS= 0.81549E-03 Markov E=    -412.5362381     t=   840220.7
Qu     209029 E=     -412.5248788875 steps=  642 RMS= 0.90959E-03 Markov E=    -412.5249133     t=   840222.8
Qu     209030 E=     -408.7725504502 steps=  483 RMS= 0.74490E-03 Markov E=    -412.5248789     t=   840224.2
Qu     209031 E=     -412.5294823170 steps=  591 RMS= 0.95426E-03 Markov E=    -412.5248789     t=   840226.1
Qu     209032 E=     -400.9110964273 steps=  607 RMS= 0.96846E-03 Markov E=    -412.5294823     t=   840228.1
Qu     209033 E=     -406.9415864775 steps=  509 RMS= 0.89943E-03 Markov E=    -412.5294823     t=   840229.6
Qu     209034 E=     -412.5248710400 steps=  404 RMS= 0.85704E-03 Markov E=    -412.5294823     t=   840230.8
Qu     209035 E=     -412.5248102405 steps=  625 RMS= 0.80505E-03 Markov E=    -412.5248710     t=   840232.8
Qu     209036 E=     -412.5248277897 steps=  365 RMS= 0.97182E-03 Markov E=    -412.5248102     t=   840233.8
Qu     209037 E=     -412.5249045362 steps=  455 RMS= 0.90897E-03 Markov E=    -412.5248278     t=   840235.1
Qu     209038 E=     -412.5249160401 steps=  445 RMS= 0.98841E-03 Markov E=    -412.5249045     t=   840236.4
Qu     209039 E=     -416.8550424900 steps=  338 RMS= 0.91762E-03 Markov E=    -412.5249160     t=   840237.3
Qu     209040 E=     -412.5154199256 steps=  470 RMS= 0.98371E-03 Markov E=    -416.8550425     t=   840238.6
Qu     209041 E=     -385.9722135747 steps=  647 RMS= 0.79445E-03 Markov E=    -416.8550425     t=   840240.7
Qu     209042 E=     2958.4551536885 steps=  522 RMS= 0.93292E-03 Markov E=    -416.8550425     t=   840242.3
Qu     209043 E=     -412.5248877942 steps=  467 RMS= 0.86098E-03 Markov E=    -416.8550425     t=   840243.7
Qu     209044 E=     -416.8550512566 steps=  354 RMS= 0.83631E-03 Markov E=    -416.8550425     t=   840244.6
Qu     209045 E=     -400.7900494195 steps=  658 RMS= 0.90563E-03 Markov E=    -416.8550513     t=   840246.8
Qu     209046 E=     -414.4882478155 steps=  612 RMS= 0.94639E-03 Markov E=    -416.8550513     t=   840248.8
Qu     209047 E=     -400.8335350118 steps=  827 RMS= 0.46008E-03 Markov E=    -416.8550513     t=   840251.7
Qu     209048 E=     -405.0145719592 steps=  552 RMS= 0.94259E-03 Markov E=    -416.8550513     t=   840253.4
Qu     209049 E=     -413.8004775408 steps=  815 RMS= 0.69856E-03 Markov E=    -416.8550513     t=   840256.2
Qu     209050 E=     -399.1553294747 steps=  632 RMS= 0.81303E-03 Markov E=    -416.8550513     t=   840258.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     209051 E=     -400.1233477145 steps=  655 RMS= 0.96673E-03 Markov E=    -416.8550513     t=   840260.5
Qu     209052 E=     -397.2999913551 steps=  531 RMS= 0.90152E-03 Markov E=    -416.8550513     t=   840262.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209053  did not converge
Qu     209053 E=   564362.7997853815 steps= 4210 RMS= 0.10368E-01 Markov E=    -416.8550513     t=   840281.1
Qu     209054 E=     -411.7357032564 steps=  466 RMS= 0.73877E-03 Markov E=    -416.8550513     t=   840282.5
Qu     209055 E=     -412.5249141913 steps=  577 RMS= 0.78461E-03 Markov E=    -416.8550513     t=   840284.3
Qu     209056 E=     -400.1416339978 steps=  757 RMS= 0.62436E-03 Markov E=    -416.8550513     t=   840287.0
Qu     209057 E=     -396.9770004766 steps=  860 RMS= 0.72381E-03 Markov E=    -416.8550513     t=   840290.0
Qu     209058 E=     -414.0091163175 steps=  630 RMS= 0.89400E-03 Markov E=    -416.8550513     t=   840292.1
Qu     209059 E=     -398.1165643538 steps=  564 RMS= 0.98952E-03 Markov E=    -416.8550513     t=   840293.8
Qu     209060 E=     -416.8550531187 steps=  331 RMS= 0.93365E-03 Markov E=    -416.8550513     t=   840294.7
Qu     209061 E=     3290.1443496838 steps=  672 RMS= 0.98485E-03 Markov E=    -416.8550531     t=   840297.0
Qu     209062 E=     -411.9912828860 steps=  676 RMS= 0.84494E-03 Markov E=    -416.8550531     t=   840299.2
Qu     209063 E=     -409.5046705578 steps=  392 RMS= 0.91282E-03 Markov E=    -416.8550531     t=   840300.3
Qu     209064 E=     -416.8550586252 steps=  326 RMS= 0.99661E-03 Markov E=    -416.8550531     t=   840301.1
Qu     209065 E=     -412.5248506748 steps=  665 RMS= 0.98948E-03 Markov E=    -416.8550586     t=   840303.4
Qu     209066 E=     -396.8259283782 steps=  630 RMS= 0.83938E-03 Markov E=    -416.8550586     t=   840305.4
Qu     209067 E=     -412.5249134563 steps=  471 RMS= 0.48888E-03 Markov E=    -416.8550586     t=   840306.8
Qu     209068 E=     -413.3079320831 steps=  516 RMS= 0.65984E-03 Markov E=    -416.8550586     t=   840308.4
Qu     209069 E=     -411.9912472931 steps=  400 RMS= 0.93432E-03 Markov E=    -416.8550586     t=   840309.5
Qu     209070 E=     -393.0415516087 steps=  412 RMS= 0.88766E-03 Markov E=    -416.8550586     t=   840310.6
Qu     209071 E=     -411.6951976534 steps=  573 RMS= 0.94600E-03 Markov E=    -416.8550586     t=   840312.5
Qu     209072 E=     -412.5248819673 steps=  416 RMS= 0.76255E-03 Markov E=    -416.8550586     t=   840313.6
Qu     209073 E=     -410.5008630783 steps=  375 RMS= 0.77488E-03 Markov E=    -416.8550586     t=   840314.6
Qu     209074 E=     -410.5008700106 steps=  418 RMS= 0.91906E-03 Markov E=    -416.8550586     t=   840315.8
Qu     209075 E=     -416.8550570938 steps=  361 RMS= 0.84930E-03 Markov E=    -416.8550586     t=   840316.7
Qu     209076 E=     -416.8550503031 steps=  396 RMS= 0.78695E-03 Markov E=    -416.8550571     t=   840317.8
Qu     209077 E=     -410.5008617661 steps=  491 RMS= 0.85483E-03 Markov E=    -416.8550503     t=   840319.3
Qu     209078 E=     -407.7528966644 steps=  799 RMS= 0.69483E-03 Markov E=    -416.8550503     t=   840322.1
Qu     209079 E=     -414.4894777022 steps=  505 RMS= 0.98133E-03 Markov E=    -416.8550503     t=   840323.6
Qu     209080 E=     -414.4114689374 steps=  796 RMS= 0.92679E-03 Markov E=    -414.4894777     t=   840326.4
Qu     209081 E=     -416.8550541777 steps=  362 RMS= 0.74580E-03 Markov E=    -414.4114689     t=   840327.4
Qu     209082 E=     -400.1275925911 steps=  407 RMS= 0.96657E-03 Markov E=    -416.8550542     t=   840328.5
Qu     209083 E=     -388.5235455987 steps=  571 RMS= 0.88724E-03 Markov E=    -416.8550542     t=   840330.3
Qu     209084 E=     -405.1738822945 steps=  489 RMS= 0.91644E-03 Markov E=    -416.8550542     t=   840331.8
Qu     209085 E=     -412.6616579235 steps=  383 RMS= 0.98042E-03 Markov E=    -416.8550542     t=   840332.8
Qu     209086 E=     -396.4898856618 steps=  568 RMS= 0.91679E-03 Markov E=    -416.8550542     t=   840334.6
Qu     209087 E=     -392.6702385866 steps=  781 RMS= 0.74377E-03 Markov E=    -416.8550542     t=   840337.2
Qu     209088 E=     2977.8255301844 steps=  825 RMS= 0.91149E-03 Markov E=    -416.8550542     t=   840340.1
Qu     209089 E=     3324.3159708741 steps=  618 RMS= 0.92328E-03 Markov E=    -416.8550542     t=   840342.1
Qu     209090 E=     -416.8550393274 steps=  478 RMS= 0.98612E-03 Markov E=    -416.8550542     t=   840343.5
Qu     209091 E=     -394.0778458886 steps=  560 RMS= 0.96785E-03 Markov E=    -416.8550393     t=   840345.2
Qu     209092 E=     -412.5249140188 steps=  608 RMS= 0.83122E-03 Markov E=    -416.8550393     t=   840347.2
Qu     209093 E=     -416.8550546503 steps=  453 RMS= 0.99952E-03 Markov E=    -416.8550393     t=   840348.5
Qu     209094 E=     -406.1169556497 steps=  350 RMS= 0.85408E-03 Markov E=    -416.8550547     t=   840349.4
Qu     209095 E=     -416.8550678138 steps=  529 RMS= 0.82731E-03 Markov E=    -416.8550547     t=   840351.1
Qu     209096 E=     -416.8550568691 steps=  380 RMS= 0.97103E-03 Markov E=    -416.8550678     t=   840352.1
Qu     209097 E=     -414.4882462460 steps=  371 RMS= 0.95814E-03 Markov E=    -416.8550569     t=   840353.1
Qu     209098 E=     -414.4114703220 steps=  548 RMS= 0.90278E-03 Markov E=    -414.4882462     t=   840354.8
Qu     209099 E=     -414.4882428714 steps=  451 RMS= 0.87413E-03 Markov E=    -414.4114703     t=   840356.1
Qu     209100 E=     -411.9912732900 steps=  786 RMS= 0.78466E-03 Markov E=    -414.4882429     t=   840358.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     209101 E=     2071.8532042646 steps=  827 RMS= 0.92884E-03 Markov E=    -414.4882429     t=   840361.9
Qu     209102 E=     -414.4882380393 steps=  674 RMS= 0.87468E-03 Markov E=    -414.4882429     t=   840364.2
Qu     209103 E=     -411.9971913011 steps=  612 RMS= 0.88002E-03 Markov E=    -414.4882380     t=   840366.2
Qu     209104 E=     -415.0152485609 steps=  467 RMS= 0.93347E-03 Markov E=    -414.4882380     t=   840367.6
Qu     209105 E=     -409.1190308026 steps=  578 RMS= 0.88541E-03 Markov E=    -415.0152486     t=   840369.4
Qu     209106 E=     -410.5008755382 steps=  542 RMS= 0.96392E-03 Markov E=    -415.0152486     t=   840371.1
Qu     209107 E=     -415.0152284420 steps=  287 RMS= 0.96564E-03 Markov E=    -415.0152486     t=   840371.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209108  did not converge
Qu     209108 E=   564367.7498066589 steps= 6514 RMS= 0.80825E-02 Markov E=    -415.0152284     t=   840401.3
Qu     209109 E=     -411.6949819360 steps=  549 RMS= 0.85620E-03 Markov E=    -415.0152284     t=   840403.0
Qu     209110 E=     -411.6611667264 steps=  610 RMS= 0.85925E-03 Markov E=    -415.0152284     t=   840405.0
Qu     209111 E=     -411.7192865852 steps=  694 RMS= 0.83948E-03 Markov E=    -415.0152284     t=   840407.3
Qu     209112 E=     -411.6957161095 steps=  595 RMS= 0.65547E-03 Markov E=    -415.0152284     t=   840409.2
Qu     209113 E=     2916.6421273780 steps=  815 RMS= 0.97076E-03 Markov E=    -411.6957161     t=   840412.1
Qu     209114 E=     -411.6954549264 steps=  487 RMS= 0.70988E-03 Markov E=    -411.6957161     t=   840413.6
Qu     209115 E=     -411.9912579119 steps=  432 RMS= 0.99757E-03 Markov E=    -411.6954549     t=   840414.8
Qu     209116 E=     -411.9912638385 steps=  592 RMS= 0.82535E-03 Markov E=    -411.9912579     t=   840416.7
Qu     209117 E=     -408.7435330555 steps=  402 RMS= 0.96648E-03 Markov E=    -411.9912638     t=   840417.8
Qu     209118 E=     -397.5036382612 steps=  643 RMS= 0.94890E-03 Markov E=    -411.9912638     t=   840419.9
Qu     209119 E=     -412.5248785770 steps=  392 RMS= 0.97134E-03 Markov E=    -411.9912638     t=   840421.0
Qu     209120 E=     -411.2997742589 steps=  412 RMS= 0.96267E-03 Markov E=    -412.5248786     t=   840422.1
Qu     209121 E=     -412.5249018999 steps=  503 RMS= 0.96189E-03 Markov E=    -412.5248786     t=   840423.6
Qu     209122 E=     -416.8550623582 steps=  381 RMS= 0.73622E-03 Markov E=    -412.5249019     t=   840424.7
Qu     209123 E=     2958.0192283515 steps=  635 RMS= 0.88739E-03 Markov E=    -416.8550624     t=   840426.8
Qu     209124 E=     -416.8550560747 steps=  376 RMS= 0.75885E-03 Markov E=    -416.8550624     t=   840427.8
Qu     209125 E=     -416.8550487025 steps=  346 RMS= 0.89428E-03 Markov E=    -416.8550561     t=   840428.7
Qu     209126 E=     -416.8550550285 steps=  361 RMS= 0.97732E-03 Markov E=    -416.8550487     t=   840429.6
Qu     209127 E=     -398.2864035243 steps=  573 RMS= 0.80387E-03 Markov E=    -416.8550550     t=   840431.5
Qu     209128 E=     -416.8549942277 steps=  354 RMS= 0.95119E-03 Markov E=    -416.8550550     t=   840432.4
Qu     209129 E=     -413.3079323572 steps=  666 RMS= 0.89626E-03 Markov E=    -416.8549942     t=   840434.7
Qu     209130 E=     -383.1800479335 steps=  674 RMS= 0.76586E-03 Markov E=    -416.8549942     t=   840436.8
Qu     209131 E=     -414.8998049030 steps=  530 RMS= 0.84781E-03 Markov E=    -416.8549942     t=   840438.5
Qu     209132 E=     -410.0177004056 steps=  664 RMS= 0.68374E-03 Markov E=    -414.8998049     t=   840440.7
Qu     209133 E=     -409.5096653774 steps=  476 RMS= 0.87284E-03 Markov E=    -414.8998049     t=   840442.1
Qu     209134 E=     3299.9501646568 steps=  706 RMS= 0.98800E-03 Markov E=    -414.8998049     t=   840444.5
Qu     209135 E=     -415.1803022349 steps=  498 RMS= 0.86526E-03 Markov E=    -414.8998049     t=   840446.0
Qu     209136 E=     -415.3414754336 steps=  286 RMS= 0.84243E-03 Markov E=    -415.1803022     t=   840446.7
Qu     209137 E=     -416.6029758655 steps=  448 RMS= 0.99289E-03 Markov E=    -415.3414754     t=   840448.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209138  did not converge
Qu     209138 E=   163535.5448388429 steps=  265 RMS=  98.537     Markov E=    -416.6029759     t=   840449.4
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     209139 E=     -417.6175429329 steps=  505 RMS= 0.93193E-03 Markov E=    -416.6029759     t=   840450.9
Qu     209140 E=     -413.1981119856 steps=  821 RMS= 0.98934E-03 Markov E=    -417.6175429     t=   840453.8
Qu     209141 E=     -409.5096528251 steps=  419 RMS= 0.93572E-03 Markov E=    -417.6175429     t=   840455.0
Qu     209142 E=     -417.6149881276 steps=  400 RMS= 0.84409E-03 Markov E=    -417.6175429     t=   840456.1
Qu     209143 E=     -409.6103317627 steps=  447 RMS= 0.95908E-03 Markov E=    -417.6149881     t=   840457.4
Qu     209144 E=     -396.5767199767 steps=  383 RMS= 0.94846E-03 Markov E=    -417.6149881     t=   840458.4
Qu     209145 E=     -407.2703544777 steps=  536 RMS= 0.87690E-03 Markov E=    -417.6149881     t=   840460.1
Qu     209146 E=     -417.6149876885 steps=  344 RMS= 0.85591E-03 Markov E=    -417.6149881     t=   840461.0
Qu     209147 E=     2085.3364515629 steps=  659 RMS= 0.96700E-03 Markov E=    -417.6149877     t=   840463.0
Qu     209148 E=     -418.3521819906 steps=  390 RMS= 0.66549E-03 Markov E=    -417.6149877     t=   840464.0
Qu     209149 E=     -418.3521735398 steps=  324 RMS= 0.93044E-03 Markov E=    -418.3521820     t=   840464.9
Qu     209150 E=     -414.7714314072 steps=  490 RMS= 0.97177E-03 Markov E=    -418.3521735     t=   840466.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     209151 E=     -418.1833158525 steps=  302 RMS= 0.92428E-03 Markov E=    -418.3521735     t=   840467.0
Qu     209152 E=     -406.9099614463 steps=  439 RMS= 0.81105E-03 Markov E=    -418.1833159     t=   840468.3
Qu     209153 E=     -412.2267578213 steps=  602 RMS= 0.97846E-03 Markov E=    -418.1833159     t=   840470.2
Qu     209154 E=     -418.1833270443 steps=  348 RMS= 0.91555E-03 Markov E=    -418.1833159     t=   840471.1
Qu     209155 E=     -399.3702587985 steps=  567 RMS= 0.80845E-03 Markov E=    -418.1833270     t=   840472.9
Qu     209156 E=     -414.7846849021 steps=  712 RMS= 0.91105E-03 Markov E=    -418.1833270     t=   840475.3
Qu     209157 E=     -418.1833258698 steps=  399 RMS= 0.99183E-03 Markov E=    -418.1833270     t=   840476.4
Qu     209158 E=     -418.1833292904 steps=  302 RMS= 0.93004E-03 Markov E=    -418.1833259     t=   840477.2
Qu     209159 E=     -392.7286387608 steps=  530 RMS= 0.94240E-03 Markov E=    -418.1833293     t=   840478.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209160  did not converge
Qu     209160 E=   557868.2635202402 steps= 5133 RMS= 0.15620E-01 Markov E=    -418.1833293     t=   840501.5
Qu     209161 E=     -414.7713984133 steps=  521 RMS= 0.97025E-03 Markov E=    -418.1833293     t=   840503.1
Qu     209162 E=     -409.2879963669 steps=  407 RMS= 0.71396E-03 Markov E=    -418.1833293     t=   840504.2
Qu     209163 E=     -409.8614651331 steps=  584 RMS= 0.98158E-03 Markov E=    -418.1833293     t=   840506.0
Qu     209164 E=     -409.5007137024 steps=  455 RMS= 0.87113E-03 Markov E=    -418.1833293     t=   840507.3
Qu     209165 E=     -389.4759523788 steps=  718 RMS= 0.80497E-03 Markov E=    -418.1833293     t=   840509.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209166  did not converge
Qu     209166 E=   418559.3963943416 steps= 5966 RMS= 0.30882E-02 Markov E=    -418.1833293     t=   840536.7
Qu     209167 E=     -413.6609633529 steps=  607 RMS= 0.69043E-03 Markov E=    -418.1833293     t=   840538.6
Qu     209168 E=     -392.2342001790 steps=  484 RMS= 0.96247E-03 Markov E=    -418.1833293     t=   840540.0
Qu     209169 E=     -418.1833275116 steps=  387 RMS= 0.94634E-03 Markov E=    -418.1833293     t=   840541.1
Qu     209170 E=     -414.7447800865 steps=  600 RMS= 0.86028E-03 Markov E=    -418.1833275     t=   840543.0
Qu     209171 E=     -413.9747081665 steps=  472 RMS= 0.88726E-03 Markov E=    -418.1833275     t=   840544.4
Qu     209172 E=     -414.0347001144 steps=  548 RMS= 0.89064E-03 Markov E=    -418.1833275     t=   840546.1
Qu     209173 E=     -411.4513444758 steps=  670 RMS= 0.91597E-03 Markov E=    -418.1833275     t=   840548.4
Qu     209174 E=     -418.1833319844 steps=  321 RMS= 0.89391E-03 Markov E=    -418.1833275     t=   840549.2
Qu     209175 E=     -416.7515132152 steps=  286 RMS= 0.97779E-03 Markov E=    -418.1833320     t=   840549.9
Qu     209176 E=     -405.8312246647 steps=  529 RMS= 0.92045E-03 Markov E=    -416.7515132     t=   840551.5
Qu     209177 E=     -415.5384933271 steps=  364 RMS= 0.94433E-03 Markov E=    -416.7515132     t=   840552.5
Qu     209178 E=     -398.2547820268 steps=  676 RMS= 0.93831E-03 Markov E=    -416.7515132     t=   840554.7
Qu     209179 E=     -418.3521460088 steps=  281 RMS= 0.92703E-03 Markov E=    -416.7515132     t=   840555.4
Qu     209180 E=     -416.7514854144 steps=  297 RMS= 0.90559E-03 Markov E=    -418.3521460     t=   840556.2
Qu     209181 E=     -414.7685240483 steps=  452 RMS= 0.73003E-03 Markov E=    -418.3521460     t=   840557.5
Qu     209182 E=     -414.2387501881 steps=  331 RMS= 0.94143E-03 Markov E=    -418.3521460     t=   840558.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209183  did not converge
Qu     209183 E=   557861.1537867557 steps= 4840 RMS= 0.86679E-01 Markov E=    -418.3521460     t=   840585.1
Qu     209184 E=     -394.8338235391 steps=  661 RMS= 0.59364E-03 Markov E=    -418.3521460     t=   840587.7
Qu     209185 E=     2089.7993616403 steps=  822 RMS= 0.98300E-03 Markov E=    -418.3521460     t=   840591.1
Qu     209186 E=     -418.3521802979 steps=  377 RMS= 0.99107E-03 Markov E=    -418.3521460     t=   840592.2
Qu     209187 E=     -413.6524266580 steps=  640 RMS= 0.89772E-03 Markov E=    -418.3521803     t=   840594.7
Qu     209188 E=     -393.1565894874 steps=  406 RMS= 0.88720E-03 Markov E=    -418.3521803     t=   840595.9
Qu     209189 E=     -414.7685067035 steps=  427 RMS= 0.98256E-03 Markov E=    -418.3521803     t=   840597.2
Qu     209190 E=     -413.2324685661 steps=  399 RMS= 0.77244E-03 Markov E=    -418.3521803     t=   840598.4
Qu     209191 E=     -416.0593045807 steps=  410 RMS= 0.71568E-03 Markov E=    -418.3521803     t=   840599.7
Qu     209192 E=     -403.6178783469 steps=  504 RMS= 0.87901E-03 Markov E=    -416.0593046     t=   840601.4
Qu     209193 E=     -412.9799861090 steps=  530 RMS= 0.96075E-03 Markov E=    -416.0593046     t=   840603.3
Qu     209194 E=     -402.0178414275 steps=  763 RMS= 0.85244E-03 Markov E=    -416.0593046     t=   840606.5
Qu     209195 E=     -411.8657991132 steps=  586 RMS= 0.91852E-03 Markov E=    -416.0593046     t=   840608.7
Qu     209196 E=     -416.3648002962 steps=  375 RMS= 0.96675E-03 Markov E=    -416.0593046     t=   840609.8
Qu     209197 E=     -412.5213644465 steps=  403 RMS= 0.82487E-03 Markov E=    -416.3648003     t=   840611.0
Qu     209198 E=     -411.5934361610 steps=  602 RMS= 0.93262E-03 Markov E=    -416.3648003     t=   840613.3
Qu     209199 E=     -401.4852795179 steps=  421 RMS= 0.95823E-03 Markov E=    -416.3648003     t=   840614.5
Qu     209200 E=     -414.4219779005 steps=  346 RMS= 0.91296E-03 Markov E=    -416.3648003     t=   840615.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     209201 E=     -416.0600176450 steps=  611 RMS= 0.80725E-03 Markov E=    -416.3648003     t=   840617.9
Qu     209202 E=     -410.1766435454 steps=  739 RMS= 0.99339E-03 Markov E=    -416.3648003     t=   840620.9
Qu     209203 E=     -412.0545097411 steps=  523 RMS= 0.93698E-03 Markov E=    -416.3648003     t=   840622.6
Qu     209204 E=     -416.0594465047 steps=  476 RMS= 0.80511E-03 Markov E=    -416.3648003     t=   840624.2
Qu     209205 E=     -416.3648074766 steps=  325 RMS= 0.92269E-03 Markov E=    -416.0594465     t=   840625.1
Qu     209206 E=     -407.8216684608 steps=  472 RMS= 0.96396E-03 Markov E=    -416.3648075     t=   840626.7
Qu     209207 E=     -416.3648200659 steps=  444 RMS= 0.68339E-03 Markov E=    -416.3648075     t=   840628.1
Qu     209208 E=     -414.7685275920 steps=  513 RMS= 0.99476E-03 Markov E=    -416.3648201     t=   840629.9
Qu     209209 E=     -413.6548405527 steps=  693 RMS= 0.71570E-03 Markov E=    -416.3648201     t=   840632.6
Qu     209210 E=     -395.8216964000 steps=  858 RMS= 0.99127E-03 Markov E=    -416.3648201     t=   840636.3
Qu     209211 E=     -412.6934812156 steps=  451 RMS= 0.97810E-03 Markov E=    -416.3648201     t=   840637.7
Qu     209212 E=     2074.8221816606 steps=  413 RMS= 0.99149E-03 Markov E=    -416.3648201     t=   840639.0
Qu     209213 E=     -400.6669466117 steps=  551 RMS= 0.94640E-03 Markov E=    -416.3648201     t=   840641.0
Qu     209214 E=     -388.5479789516 steps=  802 RMS= 0.80055E-03 Markov E=    -416.3648201     t=   840644.3
Qu     209215 E=     -416.3647994807 steps=  246 RMS= 0.93968E-03 Markov E=    -416.3648201     t=   840644.9
Qu     209216 E=     -401.7853349817 steps=  740 RMS= 0.91741E-03 Markov E=    -416.3647995     t=   840648.0
Qu     209217 E=     -412.6934907448 steps=  455 RMS= 0.89378E-03 Markov E=    -416.3647995     t=   840649.4
Qu     209218 E=     -412.8042698605 steps=  504 RMS= 0.92098E-03 Markov E=    -416.3647995     t=   840651.1
Qu     209219 E=     -416.3648072526 steps=  355 RMS= 0.90201E-03 Markov E=    -416.3647995     t=   840652.1
Qu     209220 E=     -414.3193378109 steps=  457 RMS= 0.96477E-03 Markov E=    -416.3648073     t=   840653.6
Qu     209221 E=     -416.3648123163 steps=  335 RMS= 0.76642E-03 Markov E=    -416.3648073     t=   840654.5
Qu     209222 E=     -413.1334033650 steps=  494 RMS= 0.97716E-03 Markov E=    -416.3648123     t=   840656.2
Qu     209223 E=     -405.7092428198 steps=  553 RMS= 0.97513E-03 Markov E=    -416.3648123     t=   840658.1
Qu     209224 E=     -414.8578499142 steps=  281 RMS= 0.87519E-03 Markov E=    -416.3648123     t=   840658.9
Qu     209225 E=     -402.4418053406 steps=  419 RMS= 0.90369E-03 Markov E=    -416.3648123     t=   840660.2
Qu     209226 E=     -412.7835410893 steps=  407 RMS= 0.97347E-03 Markov E=    -416.3648123     t=   840661.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209227  did not converge
Qu     209227 E=   972658.3963147699 steps= 7627 RMS= 0.15366E-01 Markov E=    -416.3648123     t=   840702.0
Qu     209228 E=     -416.0592980322 steps=  325 RMS= 0.95358E-03 Markov E=    -416.3648123     t=   840702.9
Qu     209229 E=     -408.3613572952 steps=  329 RMS= 0.83198E-03 Markov E=    -416.3648123     t=   840703.8
Qu     209230 E=     -411.9588220601 steps=  989 RMS= 0.98524E-03 Markov E=    -416.3648123     t=   840708.1
Qu     209231 E=     -390.9530821845 steps=  485 RMS= 0.85455E-03 Markov E=    -416.3648123     t=   840709.7
Qu     209232 E=     -416.3648133099 steps=  322 RMS= 0.92045E-03 Markov E=    -416.3648123     t=   840710.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209233  did not converge
Qu     209233 E=   563060.4378139413 steps= 5641 RMS= 0.43632E-01 Markov E=    -416.3648133     t=   840741.1
Qu     209234 E=     -416.3648072092 steps=  321 RMS= 0.91451E-03 Markov E=    -416.3648133     t=   840742.0
Qu     209235 E=     3297.4889990859 steps=  779 RMS= 0.79225E-03 Markov E=    -416.3648072     t=   840745.2
Qu     209236 E=     -411.8512700427 steps=  416 RMS= 0.88864E-03 Markov E=    -416.3648072     t=   840746.5
Qu     209237 E=     -416.3648105257 steps=  266 RMS= 0.95346E-03 Markov E=    -416.3648072     t=   840747.2
Qu     209238 E=     -407.8905810197 steps=  479 RMS= 0.83914E-03 Markov E=    -416.3648105     t=   840748.8
Qu     209239 E=     -412.0540753537 steps=  465 RMS= 0.96630E-03 Markov E=    -416.3648105     t=   840750.3
Qu     209240 E=     -410.1969093135 steps=  972 RMS= 0.60995E-03 Markov E=    -416.3648105     t=   840754.6
Qu     209241 E=     -393.1337262908 steps=  553 RMS= 0.85895E-03 Markov E=    -416.3648105     t=   840756.6
Qu     209242 E=     -414.7685279499 steps=  483 RMS= 0.93431E-03 Markov E=    -416.3648105     t=   840758.2
Qu     209243 E=     -401.0602783879 steps=  663 RMS= 0.92798E-03 Markov E=    -416.3648105     t=   840760.8
Qu     209244 E=     -416.3647713145 steps=  301 RMS= 0.96679E-03 Markov E=    -416.3648105     t=   840761.6
Qu     209245 E=     -389.2595072537 steps=  694 RMS= 0.93153E-03 Markov E=    -416.3647713     t=   840764.2
Qu     209246 E=     -412.5213720538 steps=  522 RMS= 0.93172E-03 Markov E=    -416.3647713     t=   840766.0
Qu     209247 E=   147662.8311440805 steps= 3924 RMS= 0.78001E-03 Markov E=    -412.5213721     t=   840787.0
Qu     209248 E=     -412.5213211065 steps=  293 RMS= 0.85958E-03 Markov E=    -412.5213721     t=   840787.8
Qu     209249 E=     -412.0540760832 steps=  429 RMS= 0.99515E-03 Markov E=    -412.5213211     t=   840789.1
Qu     209250 E=     -412.8042810371 steps=  428 RMS= 0.91177E-03 Markov E=    -412.5213211     t=   840790.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     209251 E=     -412.8042763685 steps=  392 RMS= 0.90096E-03 Markov E=    -412.8042810     t=   840791.7
Qu     209252 E=     -408.1946873547 steps=  435 RMS= 0.87152E-03 Markov E=    -412.8042764     t=   840793.0
Qu     209253 E=     -397.5019403331 steps=  675 RMS= 0.58675E-03 Markov E=    -412.8042764     t=   840795.6
Qu     209254 E=     -408.1945992377 steps=  483 RMS= 0.85777E-03 Markov E=    -412.8042764     t=   840797.2
Qu     209255 E=     -392.0141749239 steps=  478 RMS= 0.94701E-03 Markov E=    -412.8042764     t=   840798.8
Qu     209256 E=     -408.1947319128 steps=  477 RMS= 0.87882E-03 Markov E=    -412.8042764     t=   840800.3
Qu     209257 E=     -406.7153531476 steps=  421 RMS= 0.87632E-03 Markov E=    -412.8042764     t=   840801.6
Qu     209258 E=     -412.8042743484 steps=  415 RMS= 0.90293E-03 Markov E=    -412.8042764     t=   840802.9
Qu     209259 E=     -409.9073578532 steps=  594 RMS= 0.90824E-03 Markov E=    -412.8042743     t=   840805.1
Qu     209260 E=     -408.1947155351 steps=  407 RMS= 0.81000E-03 Markov E=    -412.8042743     t=   840806.3
Qu     209261 E=     -413.0015740672 steps=  792 RMS= 0.77494E-03 Markov E=    -412.8042743     t=   840809.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209262  did not converge
Qu     209262 E=   563058.1191126277 steps= 4588 RMS= 0.70371E-02 Markov E=    -413.0015741     t=   840834.4
Qu     209263 E=     -398.1636218295 steps=  442 RMS= 0.84007E-03 Markov E=    -413.0015741     t=   840835.8
Qu     209264 E=     -406.3567167353 steps=  519 RMS= 0.99412E-03 Markov E=    -413.0015741     t=   840837.5
Qu     209265 E=     -398.7983707964 steps=  633 RMS= 0.78608E-03 Markov E=    -413.0015741     t=   840839.9
Qu     209266 E=     -410.9625612142 steps=  388 RMS= 0.98353E-03 Markov E=    -413.0015741     t=   840841.1
Qu     209267 E=     -406.1520719926 steps=  399 RMS= 0.67938E-03 Markov E=    -413.0015741     t=   840842.3
Qu     209268 E=     -410.3775987535 steps=  793 RMS= 0.82016E-03 Markov E=    -413.0015741     t=   840845.5
Qu     209269 E=     -400.5582411253 steps=  748 RMS= 0.90768E-03 Markov E=    -413.0015741     t=   840848.6
Qu     209270 E=     -412.9799722859 steps=  495 RMS= 0.96549E-03 Markov E=    -413.0015741     t=   840850.3
Qu     209271 E=     -412.9799510084 steps=  368 RMS= 0.86154E-03 Markov E=    -412.9799723     t=   840851.3
Qu     209272 E=     -410.6561873612 steps=  362 RMS= 0.90153E-03 Markov E=    -412.9799510     t=   840852.4
Qu     209273 E=     2098.7225861316 steps=  863 RMS= 0.88117E-03 Markov E=    -412.9799510     t=   840856.1
Qu     209274 E=     -408.4477858313 steps=  521 RMS= 0.95005E-03 Markov E=    -412.9799510     t=   840857.9
Qu     209275 E=     -406.3495643487 steps=  447 RMS= 0.94642E-03 Markov E=    -412.9799510     t=   840859.3
Qu     209276 E=     -413.3622171931 steps=  354 RMS= 0.96056E-03 Markov E=    -412.9799510     t=   840860.3
Qu     209277 E=     -413.3622178514 steps=  321 RMS= 0.75253E-03 Markov E=    -413.3622172     t=   840861.2
Qu     209278 E=     -411.9909224695 steps=  473 RMS= 0.83106E-03 Markov E=    -413.3622179     t=   840862.7
Qu     209279 E=     -411.9909166738 steps=  383 RMS= 0.98070E-03 Markov E=    -411.9909225     t=   840863.8
Qu     209280 E=     -411.9909586005 steps=  509 RMS= 0.95236E-03 Markov E=    -411.9909167     t=   840865.5
Qu     209281 E=     -411.9909025622 steps=  387 RMS= 0.94769E-03 Markov E=    -411.9909586     t=   840866.7
Qu     209282 E=     -409.5278745261 steps=  693 RMS= 0.98823E-03 Markov E=    -411.9909026     t=   840869.5
Qu     209283 E=     -409.5278580372 steps=  404 RMS= 0.91644E-03 Markov E=    -409.5278745     t=   840870.7
Qu     209284 E=     -409.5278665915 steps=  378 RMS= 0.92864E-03 Markov E=    -409.5278580     t=   840871.8
Qu     209285 E=     -400.5863533046 steps=  664 RMS= 0.84465E-03 Markov E=    -409.5278666     t=   840874.5
Qu     209286 E=     -401.3680170662 steps=  722 RMS= 0.91581E-03 Markov E=    -409.5278666     t=   840877.4
Qu     209287 E=     -409.5278683282 steps=  433 RMS= 0.95392E-03 Markov E=    -409.5278666     t=   840878.7
Qu     209288 E=     -412.1051638193 steps=  620 RMS= 0.96340E-03 Markov E=    -409.5278683     t=   840881.0
Qu     209289 E=     -411.9909144191 steps=  398 RMS= 0.86446E-03 Markov E=    -412.1051638     t=   840882.2
Qu     209290 E=     -411.9909133881 steps=  376 RMS= 0.88734E-03 Markov E=    -411.9909144     t=   840883.3
Qu     209291 E=     3260.7268035061 steps=  827 RMS= 0.94696E-03 Markov E=    -411.9909134     t=   840886.7
Qu     209292 E=     -411.9907990288 steps=  449 RMS= 0.99964E-03 Markov E=    -411.9909134     t=   840888.1
Qu     209293 E=     -407.9134805865 steps=  462 RMS= 0.91112E-03 Markov E=    -411.9907990     t=   840889.6
Qu     209294 E=     -412.0689710596 steps=  773 RMS= 0.89863E-03 Markov E=    -411.9907990     t=   840892.8
Qu     209295 E=     -411.9909104916 steps=  393 RMS= 0.93702E-03 Markov E=    -412.0689711     t=   840893.9
Qu     209296 E=     -405.2009148050 steps=  583 RMS= 0.70010E-03 Markov E=    -412.0689711     t=   840896.0
Qu     209297 E=     -408.8514416457 steps=  725 RMS= 0.93071E-03 Markov E=    -412.0689711     t=   840898.9
Qu     209298 E=     -413.8986315689 steps=  451 RMS= 0.80640E-03 Markov E=    -412.0689711     t=   840900.3
Qu     209299 E=     -413.9056886130 steps=  790 RMS= 0.87593E-03 Markov E=    -413.8986316     t=   840903.5
Qu     209300 E=     -413.8986313965 steps=  687 RMS= 0.75752E-03 Markov E=    -413.9056886     t=   840906.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     209301 E=     -411.1941137749 steps=  455 RMS= 0.89962E-03 Markov E=    -413.8986314     t=   840907.8
Qu     209302 E=     -413.8986238506 steps=  345 RMS= 0.87191E-03 Markov E=    -413.8986314     t=   840908.7
Qu     209303 E=     -413.9615519280 steps=  726 RMS= 0.93774E-03 Markov E=    -413.8986239     t=   840911.6
Qu     209304 E=     -413.8986396604 steps=  464 RMS= 0.96894E-03 Markov E=    -413.9615519     t=   840913.1
Qu     209305 E=     -413.8985902187 steps=  346 RMS= 0.88194E-03 Markov E=    -413.8986397     t=   840914.1
Qu     209306 E=     -412.4251608651 steps=  454 RMS= 0.85418E-03 Markov E=    -413.8985902     t=   840915.6
Qu     209307 E=     -398.7625679445 steps=  445 RMS= 0.76185E-03 Markov E=    -413.8985902     t=   840917.0
Qu     209308 E=     -413.8986348859 steps=  667 RMS= 0.85203E-03 Markov E=    -413.8985902     t=   840919.6
Qu     209309 E=     -413.8986338388 steps=  451 RMS= 0.77670E-03 Markov E=    -413.8986349     t=   840921.1
Qu     209310 E=     -403.3508442362 steps=  411 RMS= 0.99558E-03 Markov E=    -413.8986338     t=   840922.3
Qu     209311 E=     -413.8986025953 steps=  683 RMS= 0.87131E-03 Markov E=    -413.8986338     t=   840925.0
Qu     209312 E=     -413.8986432772 steps=  642 RMS= 0.69779E-03 Markov E=    -413.8986026     t=   840927.5
Qu     209313 E=     -413.8985445305 steps=  372 RMS= 0.79356E-03 Markov E=    -413.8986433     t=   840928.6
Qu     209314 E=     -413.8986146017 steps=  660 RMS= 0.89171E-03 Markov E=    -413.8985445     t=   840931.1
Qu     209315 E=     -413.8986379271 steps=  368 RMS= 0.97784E-03 Markov E=    -413.8986146     t=   840932.2
Qu     209316 E=     -411.4023154426 steps=  777 RMS= 0.92539E-03 Markov E=    -413.8986379     t=   840935.3
Qu     209317 E=     -402.3637660742 steps=  744 RMS= 0.89424E-03 Markov E=    -411.4023154     t=   840938.3
Qu     209318 E=     -409.6897944623 steps=  742 RMS= 0.86460E-03 Markov E=    -411.4023154     t=   840941.3
Qu     209319 E=     -411.4055630618 steps=  451 RMS= 0.84228E-03 Markov E=    -411.4023154     t=   840942.7
Qu     209320 E=     -410.5293518221 steps=  691 RMS= 0.85161E-03 Markov E=    -411.4055631     t=   840945.4
WARNING - Quench  209321  did not converge
Qu     209321 E=  1027422.0581451960 steps=10000 RMS=  7.2223     Markov E=    -410.5293518     t=   840998.8
Qu     209322 E=     -410.5293949544 steps=  471 RMS= 0.77229E-03 Markov E=    -410.5293518     t=   841000.3
Qu     209323 E=     -410.5293743107 steps=  539 RMS= 0.99089E-03 Markov E=    -410.5293950     t=   841002.2
Qu     209324 E=     -410.6176701133 steps=  625 RMS= 0.83644E-03 Markov E=    -410.5293743     t=   841004.6
Qu     209325 E=     -390.4877890638 steps=  760 RMS= 0.66347E-03 Markov E=    -410.6176701     t=   841007.7
Qu     209326 E=     -411.7622176007 steps=  573 RMS= 0.99284E-03 Markov E=    -410.6176701     t=   841009.8
Qu     209327 E=     -411.7607259323 steps=  391 RMS= 0.99174E-03 Markov E=    -411.7622176     t=   841011.0
Qu     209328 E=     -411.7608061798 steps=  435 RMS= 0.92028E-03 Markov E=    -411.7607259     t=   841012.3
Qu     209329 E=     -410.5293704091 steps=  529 RMS= 0.84068E-03 Markov E=    -411.7608062     t=   841014.2
Qu     209330 E=     -411.4644829491 steps=  578 RMS= 0.82524E-03 Markov E=    -411.7608062     t=   841016.3
Qu     209331 E=     -401.7313161033 steps=  733 RMS= 0.93558E-03 Markov E=    -411.7608062     t=   841019.2
Qu     209332 E=     -399.5833100832 steps=  653 RMS= 0.73456E-03 Markov E=    -411.7608062     t=   841021.7
Qu     209333 E=     -410.6176616879 steps=  663 RMS= 0.95450E-03 Markov E=    -411.7608062     t=   841024.3
Qu     209334 E=     -412.6486646096 steps=  777 RMS= 0.73282E-03 Markov E=    -410.6176617     t=   841027.5
Qu     209335 E=     -412.6487110886 steps=  648 RMS= 0.86994E-03 Markov E=    -412.6486646     t=   841030.0
Qu     209336 E=     -412.6834673251 steps=  740 RMS= 0.98146E-03 Markov E=    -412.6487111     t=   841033.0
Qu     209337 E=     -411.6344145508 steps=  476 RMS= 0.97477E-03 Markov E=    -412.6834673     t=   841034.6
Qu     209338 E=     -412.6486493692 steps=  501 RMS= 0.90136E-03 Markov E=    -412.6834673     t=   841036.3
Qu     209339 E=     -412.6487372284 steps=  465 RMS= 0.99348E-03 Markov E=    -412.6486494     t=   841037.8
Qu     209340 E=     -412.6560251820 steps=  635 RMS= 0.91366E-03 Markov E=    -412.6487372     t=   841040.2
Qu     209341 E=     -412.6487550005 steps=  459 RMS= 0.71403E-03 Markov E=    -412.6560252     t=   841041.7
Qu     209342 E=     -412.6487487676 steps=  467 RMS= 0.82674E-03 Markov E=    -412.6487550     t=   841043.3
Qu     209343 E=     -412.6487189636 steps=  373 RMS= 0.88508E-03 Markov E=    -412.6487488     t=   841044.4
Qu     209344 E=     -408.3027056788 steps=  487 RMS= 0.75102E-03 Markov E=    -412.6487190     t=   841046.0
Qu     209345 E=     -412.6581245721 steps=  602 RMS= 0.85830E-03 Markov E=    -412.6487190     t=   841048.2
Qu     209346 E=     -412.6555251186 steps=  621 RMS= 0.65740E-03 Markov E=    -412.6581246     t=   841050.6
Qu     209347 E=     -412.6487445695 steps=  539 RMS= 0.97408E-03 Markov E=    -412.6555251     t=   841052.5
Qu     209348 E=     -412.6487120702 steps=  391 RMS= 0.98528E-03 Markov E=    -412.6487446     t=   841053.7
Qu     209349 E=     -406.2935902434 steps=  699 RMS= 0.96277E-03 Markov E=    -412.6487121     t=   841056.5
Qu     209350 E=     -412.6486966415 steps=  420 RMS= 0.98646E-03 Markov E=    -412.6487121     t=   841057.8
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     209351 E=     -400.1654203862 steps=  747 RMS= 0.56132E-03 Markov E=    -412.6486966     t=   841060.8
Qu     209352 E=     -395.4304324790 steps=  667 RMS= 0.94562E-03 Markov E=    -412.6486966     t=   841063.3
Qu     209353 E=     -401.0505955219 steps=  718 RMS= 0.98955E-03 Markov E=    -412.6486966     t=   841066.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209354  did not converge
Qu     209354 E=   416486.5004524541 steps= 8542 RMS= 0.16041E-01 Markov E=    -412.6486966     t=   841107.8
Qu     209355 E=     -412.6487293363 steps=  511 RMS= 0.99321E-03 Markov E=    -412.6486966     t=   841109.4
Qu     209356 E=     -412.6940205966 steps=  650 RMS= 0.97849E-03 Markov E=    -412.6487293     t=   841111.5
Qu     209357 E=     -412.6581962204 steps=  588 RMS= 0.98864E-03 Markov E=    -412.6940206     t=   841113.3
Qu     209358 E=     -412.6487408956 steps=  403 RMS= 0.86958E-03 Markov E=    -412.6581962     t=   841114.4
Qu     209359 E=     -412.6487255071 steps=  404 RMS= 0.95255E-03 Markov E=    -412.6487409     t=   841115.5
Qu     209360 E=     -412.6486782809 steps=  366 RMS= 0.92722E-03 Markov E=    -412.6487255     t=   841116.5
Qu     209361 E=     -414.3467754819 steps=  390 RMS= 0.94398E-03 Markov E=    -412.6486783     t=   841117.6
Qu     209362 E=     -409.4162360242 steps=  595 RMS= 0.98192E-03 Markov E=    -414.3467755     t=   841119.5
Qu     209363 E=     -412.6586164960 steps=  498 RMS= 0.97916E-03 Markov E=    -414.3467755     t=   841121.0
Qu     209364 E=     -412.6487492143 steps=  460 RMS= 0.80119E-03 Markov E=    -414.3467755     t=   841122.3
Qu     209365 E=     -408.3026802324 steps=  623 RMS= 0.80544E-03 Markov E=    -414.3467755     t=   841124.3
Qu     209366 E=     -412.6487549949 steps=  579 RMS= 0.92592E-03 Markov E=    -414.3467755     t=   841126.1
Qu     209367 E=     -404.2769451966 steps=  770 RMS= 0.89634E-03 Markov E=    -412.6487550     t=   841128.8
Qu     209368 E=     3260.2255416907 steps=  624 RMS= 0.87949E-03 Markov E=    -412.6487550     t=   841130.8
Qu     209369 E=     -412.6487537048 steps=  722 RMS= 0.80976E-03 Markov E=    -412.6487550     t=   841133.3
Qu     209370 E=     -412.6487176334 steps=  392 RMS= 0.67733E-03 Markov E=    -412.6487537     t=   841134.3
Qu     209371 E=     -395.4267809325 steps=  577 RMS= 0.90200E-03 Markov E=    -412.6487176     t=   841136.1
Qu     209372 E=     -412.6487539840 steps=  463 RMS= 0.81954E-03 Markov E=    -412.6487176     t=   841137.4
Qu     209373 E=     -399.5282432638 steps=  591 RMS= 0.82732E-03 Markov E=    -412.6487540     t=   841139.3
Qu     209374 E=     -412.6487467100 steps=  481 RMS= 0.77573E-03 Markov E=    -412.6487540     t=   841140.8
Qu     209375 E=     -413.0059071215 steps=  817 RMS= 0.86097E-03 Markov E=    -412.6487467     t=   841143.7
Qu     209376 E=     -401.3143827585 steps=  735 RMS= 0.89532E-03 Markov E=    -413.0059071     t=   841146.2
Qu     209377 E=     -413.0689599471 steps=  649 RMS= 0.86771E-03 Markov E=    -413.0059071     t=   841148.3
Qu     209378 E=     -413.0350488493 steps=  403 RMS= 0.86284E-03 Markov E=    -413.0689599     t=   841149.4
Qu     209379 E=     -412.4817959886 steps=  413 RMS= 0.87649E-03 Markov E=    -413.0350488     t=   841150.5
Qu     209380 E=     -411.9433917812 steps=  476 RMS= 0.85408E-03 Markov E=    -412.4817960     t=   841151.9
Qu     209381 E=     -411.9346810869 steps=  553 RMS= 0.94101E-03 Markov E=    -412.4817960     t=   841153.7
Qu     209382 E=     -412.4817994997 steps=  446 RMS= 0.97594E-03 Markov E=    -411.9346811     t=   841155.0
Qu     209383 E=     -411.2710364322 steps=  495 RMS= 0.95884E-03 Markov E=    -412.4817995     t=   841156.5
Qu     209384 E=     -396.3351778464 steps=  628 RMS= 0.99703E-03 Markov E=    -411.2710364     t=   841158.5
WARNING - Quench  209385  did not converge
Qu     209385 E=   410729.2848003586 steps=10000 RMS=  4.4024     Markov E=    -411.2710364     t=   841203.6
Qu     209386 E=     -408.8793510746 steps=  533 RMS= 0.63821E-03 Markov E=    -411.2710364     t=   841205.2
Qu     209387 E=     -412.4817579263 steps=  408 RMS= 0.98014E-03 Markov E=    -411.2710364     t=   841206.4
Qu     209388 E=     -402.1608774510 steps=  400 RMS= 0.91726E-03 Markov E=    -412.4817579     t=   841207.4
Qu     209389 E=     -398.9086292039 steps=  781 RMS= 0.90391E-03 Markov E=    -412.4817579     t=   841210.1
Qu     209390 E=     -411.2710478658 steps=  588 RMS= 0.84310E-03 Markov E=    -412.4817579     t=   841212.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209391  did not converge
Qu     209391 E=   564360.7110653876 steps= 5288 RMS= 0.92376E-02 Markov E=    -412.4817579     t=   841235.8
Qu     209392 E=     -408.8793429272 steps=  770 RMS= 0.98176E-03 Markov E=    -412.4817579     t=   841238.5
Qu     209393 E=     -396.2016019498 steps=  723 RMS= 0.87499E-03 Markov E=    -412.4817579     t=   841241.0
Qu     209394 E=     -410.8313974871 steps=  383 RMS= 0.93612E-03 Markov E=    -412.4817579     t=   841242.0
Qu     209395 E=     -396.4378797811 steps=  545 RMS= 0.83038E-03 Markov E=    -412.4817579     t=   841243.7
Qu     209396 E=     -407.4691389934 steps=  547 RMS= 0.76763E-03 Markov E=    -412.4817579     t=   841245.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209397  did not converge
Qu     209397 E=   405969.6453332317 steps= 9027 RMS= 0.10528E-01 Markov E=    -412.4817579     t=   841285.9
Qu     209398 E=     -412.4817398285 steps=  702 RMS= 0.96347E-03 Markov E=    -412.4817579     t=   841288.3
Qu     209399 E=     -402.4329087267 steps=  736 RMS= 0.80355E-03 Markov E=    -412.4817398     t=   841290.8
Qu     209400 E=     2083.0183534833 steps=  578 RMS= 0.79978E-03 Markov E=    -412.4817398     t=   841292.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     209401 E=     -398.9086326356 steps=  797 RMS= 0.80914E-03 Markov E=    -412.4817398     t=   841295.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209402  did not converge
Qu     209402 E=   147307.4798588316 steps= 4950 RMS= 0.31042E-02 Markov E=    -412.4817398     t=   841316.2
Qu     209403 E=     -412.4817497235 steps=  391 RMS= 0.97970E-03 Markov E=    -412.4817398     t=   841317.2
Qu     209404 E=     -405.2169833897 steps=  740 RMS= 0.87429E-03 Markov E=    -412.4817497     t=   841319.8
Qu     209405 E=     -412.1681399133 steps=  579 RMS= 0.96951E-03 Markov E=    -412.4817497     t=   841321.7
Qu     209406 E=     -412.1681253993 steps=  404 RMS= 0.91044E-03 Markov E=    -412.1681399     t=   841322.8
Qu     209407 E=     -396.6553319132 steps=  781 RMS= 0.97516E-03 Markov E=    -412.1681254     t=   841325.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209408  did not converge
Qu     209408 E=   557733.5036047230 steps= 5483 RMS= 0.17244E-01 Markov E=    -412.1681254     t=   841349.8
Qu     209409 E=     -412.1812441177 steps=  674 RMS= 0.80518E-03 Markov E=    -412.1681254     t=   841352.0
Qu     209410 E=     -412.1681523934 steps=  705 RMS= 0.98762E-03 Markov E=    -412.1812441     t=   841354.4
Qu     209411 E=     2071.6893794831 steps=  824 RMS= 0.98810E-03 Markov E=    -412.1681524     t=   841357.2
Qu     209412 E=     -413.0350501782 steps=  795 RMS= 0.97673E-03 Markov E=    -412.1681524     t=   841359.9
Qu     209413 E=     -379.5752282623 steps=  728 RMS= 0.99936E-03 Markov E=    -413.0350502     t=   841362.4
Qu     209414 E=     -413.0353814359 steps=  650 RMS= 0.64643E-03 Markov E=    -413.0350502     t=   841364.5
Qu     209415 E=     -413.0510012123 steps=  654 RMS= 0.90614E-03 Markov E=    -413.0353814     t=   841366.7
Qu     209416 E=     -407.2475512347 steps=  494 RMS= 0.71967E-03 Markov E=    -413.0510012     t=   841368.2
Qu     209417 E=     -397.7200118211 steps=  512 RMS= 0.95344E-03 Markov E=    -413.0510012     t=   841369.7
Qu     209418 E=     -412.1681904162 steps=  639 RMS= 0.85722E-03 Markov E=    -413.0510012     t=   841371.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209419  did not converge
Qu     209419 E=  1038056.9759635230 steps= 5360 RMS= 0.21147E-01 Markov E=    -413.0510012     t=   841395.9
Qu     209420 E=     5749.6126565129 steps=  796 RMS= 0.91318E-03 Markov E=    -413.0510012     t=   841398.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209421  did not converge
Qu     209421 E=  1027414.7707187800 steps= 8465 RMS= 0.29980E-01 Markov E=    -413.0510012     t=   841437.0
Qu     209422 E=     3293.7940775547 steps=  412 RMS= 0.84555E-03 Markov E=    -413.0510012     t=   841438.2
Qu     209423 E=     -412.1682065473 steps=  415 RMS= 0.78746E-03 Markov E=    -413.0510012     t=   841439.3
Qu     209424 E=     -409.0473032666 steps=  497 RMS= 0.84123E-03 Markov E=    -413.0510012     t=   841440.8
Qu     209425 E=     -394.5442176082 steps=  674 RMS= 0.95848E-03 Markov E=    -409.0473033     t=   841443.1
Qu     209426 E=     -397.7212001126 steps=  811 RMS= 0.95507E-03 Markov E=    -409.0473033     t=   841445.9
Qu     209427 E=     -407.7551884152 steps=  509 RMS= 0.96395E-03 Markov E=    -409.0473033     t=   841447.5
Qu     209428 E=     -409.0594500018 steps=  497 RMS= 0.95652E-03 Markov E=    -409.0473033     t=   841449.0
Qu     209429 E=     -404.1456039357 steps=  446 RMS= 0.93965E-03 Markov E=    -409.0594500     t=   841450.3
Qu     209430 E=     -404.1455969680 steps=  442 RMS= 0.95814E-03 Markov E=    -404.1456039     t=   841451.5
Qu     209431 E=     3253.3059548128 steps=  615 RMS= 0.84167E-03 Markov E=    -404.1455970     t=   841453.6
Qu     209432 E=     -408.0608714469 steps=  736 RMS= 0.96318E-03 Markov E=    -404.1455970     t=   841456.1
Qu     209433 E=     -399.2676200710 steps=  740 RMS= 0.67888E-03 Markov E=    -408.0608714     t=   841458.6
Qu     209434 E=     -408.0649034216 steps=  714 RMS= 0.82759E-03 Markov E=    -408.0608714     t=   841461.0
Qu     209435 E=     -394.3116720747 steps=  494 RMS= 0.95630E-03 Markov E=    -408.0649034     t=   841462.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209436  did not converge
Qu     209436 E=   403344.9211729009 steps= 7083 RMS= 0.89625E-02 Markov E=    -408.0649034     t=   841493.8
Qu     209437 E=     -404.1455511519 steps=  332 RMS= 0.89125E-03 Markov E=    -408.0649034     t=   841494.6
Qu     209438 E=     -410.3440064674 steps=  824 RMS= 0.73193E-03 Markov E=    -408.0649034     t=   841497.6
Qu     209439 E=     -390.4572630866 steps=  717 RMS= 0.99001E-03 Markov E=    -410.3440065     t=   841500.0
Qu     209440 E=     -399.1897575377 steps=  986 RMS= 0.96788E-03 Markov E=    -410.3440065     t=   841503.7
Qu     209441 E=     3259.2805023486 steps=  974 RMS= 0.70747E-03 Markov E=    -410.3440065     t=   841507.3
Qu     209442 E=     -413.0693469556 steps=  870 RMS= 0.98243E-03 Markov E=    -410.3440065     t=   841510.4
Qu     209443 E=     -413.0693367891 steps=  373 RMS= 0.91458E-03 Markov E=    -413.0693470     t=   841511.4
Qu     209444 E=     -413.4398581771 steps=  607 RMS= 0.96729E-03 Markov E=    -413.0693368     t=   841513.4
Qu     209445 E=     -393.5366663943 steps=  397 RMS= 0.82869E-03 Markov E=    -413.4398582     t=   841514.4
Qu     209446 E=     -410.4071134224 steps=  621 RMS= 0.85548E-03 Markov E=    -413.4398582     t=   841516.4
Qu     209447 E=     -411.1131858085 steps=  413 RMS= 0.88608E-03 Markov E=    -413.4398582     t=   841517.5
Qu     209448 E=     -410.7464724295 steps=  707 RMS= 0.93580E-03 Markov E=    -413.4398582     t=   841519.8
Qu     209449 E=     -411.1141313967 steps=  595 RMS= 0.87482E-03 Markov E=    -413.4398582     t=   841521.7
Qu     209450 E=     -408.0612599944 steps=  479 RMS= 0.83622E-03 Markov E=    -413.4398582     t=   841523.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     209451 E=     -408.0612940852 steps=  474 RMS= 0.96798E-03 Markov E=    -413.4398582     t=   841524.4
Qu     209452 E=     3262.4971611351 steps=  742 RMS= 0.79326E-03 Markov E=    -413.4398582     t=   841526.9
Qu     209453 E=     -412.0331217092 steps=  647 RMS= 0.86011E-03 Markov E=    -413.4398582     t=   841529.1
Qu     209454 E=     -413.4398356314 steps=  315 RMS= 0.89711E-03 Markov E=    -413.4398582     t=   841529.9
Qu     209455 E=     -402.2420079010 steps=  734 RMS= 0.98232E-03 Markov E=    -413.4398356     t=   841532.2
Qu     209456 E=     -411.1131936033 steps=  421 RMS= 0.97805E-03 Markov E=    -413.4398356     t=   841533.4
Qu     209457 E=     -410.1679486362 steps=  736 RMS= 0.96185E-03 Markov E=    -413.4398356     t=   841535.9
Qu     209458 E=     2079.9359165333 steps=  657 RMS= 0.83116E-03 Markov E=    -413.4398356     t=   841538.0
Qu     209459 E=     -413.4398524204 steps=  409 RMS= 0.97015E-03 Markov E=    -413.4398356     t=   841539.1
Qu     209460 E=     -410.7588550971 steps=  865 RMS= 0.62233E-03 Markov E=    -413.4398524     t=   841542.1
Qu     209461 E=     -406.2408375902 steps=  465 RMS= 0.82678E-03 Markov E=    -413.4398524     t=   841543.5
Qu     209462 E=     -411.1974851249 steps=  349 RMS= 0.95328E-03 Markov E=    -413.4398524     t=   841544.4
Qu     209463 E=     -416.8436832326 steps=  817 RMS= 0.77310E-03 Markov E=    -413.4398524     t=   841547.3
Qu     209464 E=     -398.8915294311 steps=  513 RMS= 0.91117E-03 Markov E=    -416.8436832     t=   841548.9
Qu     209465 E=   147661.8719278024 steps= 3874 RMS= 0.78051E-03 Markov E=    -416.8436832     t=   841565.7
Qu     209466 E=     -395.4612022053 steps=  722 RMS= 0.91955E-03 Markov E=    -416.8436832     t=   841568.1
Qu     209467 E=     -416.8276807801 steps=  426 RMS= 0.90562E-03 Markov E=    -416.8436832     t=   841569.3
Qu     209468 E=     -414.5323532811 steps=  433 RMS= 0.78756E-03 Markov E=    -416.8276808     t=   841570.5
Qu     209469 E=     -409.1530565828 steps=  690 RMS= 0.87357E-03 Markov E=    -414.5323533     t=   841572.8
Qu     209470 E=     -405.3447463598 steps=  793 RMS= 0.59518E-03 Markov E=    -414.5323533     t=   841575.6
Qu     209471 E=     -415.0054864909 steps=  441 RMS= 0.83776E-03 Markov E=    -414.5323533     t=   841576.8
WARNING - Quench  209472  did not converge
Qu     209472 E=   602779.8764228428 steps=10000 RMS=  1.7508     Markov E=    -415.0054865     t=   841621.9
Qu     209473 E=     -416.8276903887 steps=  561 RMS= 0.84470E-03 Markov E=    -415.0054865     t=   841623.7
Qu     209474 E=     -397.7773215969 steps=  411 RMS= 0.85673E-03 Markov E=    -416.8276904     t=   841624.8
Qu     209475 E=     -416.8276570997 steps=  404 RMS= 0.86899E-03 Markov E=    -416.8276904     t=   841625.9
Qu     209476 E=     -416.8276830271 steps=  414 RMS= 0.81506E-03 Markov E=    -416.8276571     t=   841627.0
Qu     209477 E=     -416.8276902093 steps=  420 RMS= 0.70654E-03 Markov E=    -416.8276830     t=   841628.2
Qu     209478 E=     -397.9453751292 steps=  508 RMS= 0.90317E-03 Markov E=    -416.8276902     t=   841629.7
Qu     209479 E=     -414.7867891881 steps=  475 RMS= 0.95537E-03 Markov E=    -416.8276902     t=   841631.1
Qu     209480 E=     -414.7867954743 steps=  436 RMS= 0.78922E-03 Markov E=    -414.7867892     t=   841632.4
Qu     209481 E=     -414.7867905821 steps=  429 RMS= 0.99241E-03 Markov E=    -414.7867955     t=   841633.6
Qu     209482 E=     -416.8739547931 steps=  731 RMS= 0.97626E-03 Markov E=    -414.7867906     t=   841636.1
Qu     209483 E=     -416.8739535676 steps=  471 RMS= 0.88650E-03 Markov E=    -416.8739548     t=   841637.5
Qu     209484 E=     -413.5669137195 steps=  855 RMS= 0.68968E-03 Markov E=    -416.8739536     t=   841640.6
Qu     209485 E=     -416.6029717700 steps=  419 RMS= 0.83973E-03 Markov E=    -416.8739536     t=   841641.8
Qu     209486 E=     -373.9022293221 steps=  973 RMS= 0.75797E-03 Markov E=    -416.8739536     t=   841645.3
Qu     209487 E=     -392.4871422943 steps=  544 RMS= 0.92247E-03 Markov E=    -416.8739536     t=   841647.0
Qu     209488 E=     -400.9736480569 steps=  536 RMS= 0.87192E-03 Markov E=    -416.8739536     t=   841648.7
Qu     209489 E=     -412.4595499090 steps=  828 RMS= 0.91207E-03 Markov E=    -416.8739536     t=   841651.5
Qu     209490 E=     -409.6473442634 steps=  412 RMS= 0.84577E-03 Markov E=    -416.8739536     t=   841652.7
Qu     209491 E=     -416.8739415803 steps=  374 RMS= 0.64976E-03 Markov E=    -416.8739536     t=   841653.7
Qu     209492 E=     -416.8739473894 steps=  392 RMS= 0.88364E-03 Markov E=    -416.8739416     t=   841654.7
Qu     209493 E=     -416.8739358605 steps=  414 RMS= 0.95622E-03 Markov E=    -416.8739474     t=   841655.9
Qu     209494 E=   148423.5219965468 steps= 5904 RMS= 0.98415E-03 Markov E=    -416.8739359     t=   841681.8
Qu     209495 E=     -401.8228467949 steps=  814 RMS= 0.98449E-03 Markov E=    -416.8739359     t=   841684.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209496  did not converge
Qu     209496 E=   163713.4813091208 steps=  282 RMS=  176.81     Markov E=    -416.8739359     t=   841685.9
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     209497 E=     -416.8739366504 steps=  398 RMS= 0.98853E-03 Markov E=    -416.8739359     t=   841687.0
Qu     209498 E=     2086.4787169951 steps=  531 RMS= 0.93633E-03 Markov E=    -416.8739367     t=   841688.6
Qu     209499 E=     2092.5146455757 steps=  467 RMS= 0.72325E-03 Markov E=    -416.8739367     t=   841689.9
Qu     209500 E=     -409.8091687339 steps=  495 RMS= 0.90229E-03 Markov E=    -416.8739367     t=   841691.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     209501 E=     -416.8739473251 steps=  424 RMS= 0.91497E-03 Markov E=    -416.8739367     t=   841692.6
Qu     209502 E=     -404.6794294044 steps=  527 RMS= 0.98925E-03 Markov E=    -416.8739473     t=   841694.2
Qu     209503 E=     -394.5524814010 steps=  600 RMS= 0.87397E-03 Markov E=    -416.8739473     t=   841696.1
Qu     209504 E=     -406.8049142083 steps=  598 RMS= 0.80143E-03 Markov E=    -416.8739473     t=   841698.1
Qu     209505 E=     -409.3122819829 steps=  422 RMS= 0.88671E-03 Markov E=    -416.8739473     t=   841699.2
Qu     209506 E=     -411.3966623150 steps=  477 RMS= 0.77982E-03 Markov E=    -416.8739473     t=   841700.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209507  did not converge
Qu     209507 E=   557926.6173596028 steps= 6905 RMS= 0.87999E-02 Markov E=    -416.8739473     t=   841730.7
Qu     209508 E=     -404.3052945101 steps=  474 RMS= 0.85355E-03 Markov E=    -416.8739473     t=   841732.1
Qu     209509 E=     -416.8739286794 steps=  416 RMS= 0.97922E-03 Markov E=    -416.8739473     t=   841733.2
Qu     209510 E=     -416.6029602169 steps=  470 RMS= 0.77080E-03 Markov E=    -416.8739287     t=   841734.6
Qu     209511 E=     -409.9240842791 steps=  339 RMS= 0.84550E-03 Markov E=    -416.6029602     t=   841735.5
Qu     209512 E=     -403.5824633925 steps=  686 RMS= 0.94726E-03 Markov E=    -416.6029602     t=   841737.8
Qu     209513 E=     -400.7155193813 steps=  744 RMS= 0.86449E-03 Markov E=    -416.6029602     t=   841740.3
Qu     209514 E=     -416.6029757347 steps=  426 RMS= 0.97107E-03 Markov E=    -416.6029602     t=   841741.6
Qu     209515 E=     -416.6028457265 steps=  769 RMS= 0.84129E-03 Markov E=    -416.6029757     t=   841744.3
Qu     209516 E=     -383.7543238570 steps=  630 RMS= 0.75911E-03 Markov E=    -416.6028457     t=   841746.1
Qu     209517 E=     2097.1368010418 steps=  805 RMS= 0.95836E-03 Markov E=    -416.6028457     t=   841749.0
Qu     209518 E=     -391.6479554128 steps=  633 RMS= 0.96272E-03 Markov E=    -416.6028457     t=   841751.0
Qu     209519 E=     -419.9313490286 steps=  476 RMS= 0.90998E-03 Markov E=    -416.6028457     t=   841752.4
Qu     209520 E=     -403.9116234626 steps=  769 RMS= 0.99091E-03 Markov E=    -419.9313490     t=   841755.0
Qu     209521 E=     -416.8739516010 steps=  534 RMS= 0.94505E-03 Markov E=    -419.9313490     t=   841756.6
Qu     209522 E=     -419.9313591211 steps=  454 RMS= 0.96479E-03 Markov E=    -419.9313490     t=   841757.9
Qu     209523 E=     -399.2641117647 steps=  476 RMS= 0.83281E-03 Markov E=    -419.9313591     t=   841759.3
Qu     209524 E=     -392.6290680574 steps=  427 RMS= 0.93126E-03 Markov E=    -419.9313591     t=   841760.5
Qu     209525 E=     -416.8739412316 steps=  387 RMS= 0.98388E-03 Markov E=    -419.9313591     t=   841761.5
Qu     209526 E=     -416.8739445846 steps=  429 RMS= 0.96585E-03 Markov E=    -419.9313591     t=   841762.7
Qu     209527 E=     2077.4035133644 steps=  537 RMS= 0.68766E-03 Markov E=    -419.9313591     t=   841764.4
Qu     209528 E=     -395.1629425261 steps= 1068 RMS= 0.97807E-03 Markov E=    -419.9313591     t=   841768.2
Qu     209529 E=     -417.3243932181 steps=  715 RMS= 0.97676E-03 Markov E=    -419.9313591     t=   841770.7
Qu     209530 E=     -414.8887056409 steps=  806 RMS= 0.94765E-03 Markov E=    -419.9313591     t=   841773.4
Qu     209531 E=     -396.8313438589 steps=  847 RMS= 0.91908E-03 Markov E=    -419.9313591     t=   841776.5
Qu     209532 E=     -411.9489512544 steps=  529 RMS= 0.77660E-03 Markov E=    -419.9313591     t=   841778.1
Qu     209533 E=     -416.6116065777 steps=  692 RMS= 0.99987E-03 Markov E=    -419.9313591     t=   841780.4
Qu     209534 E=     -402.4917899777 steps=  615 RMS= 0.98995E-03 Markov E=    -419.9313591     t=   841782.5
Qu     209535 E=     -394.0362849680 steps=  741 RMS= 0.91172E-03 Markov E=    -419.9313591     t=   841785.0
Qu     209536 E=     -395.2961226680 steps=  405 RMS= 0.90886E-03 Markov E=    -419.9313591     t=   841786.0
Qu     209537 E=     -374.5534667254 steps=  675 RMS= 0.98393E-03 Markov E=    -419.9313591     t=   841788.2
Qu     209538 E=     -401.3747765265 steps=  681 RMS= 0.96037E-03 Markov E=    -419.9313591     t=   841790.5
Qu     209539 E=     -416.8739491269 steps=  450 RMS= 0.95556E-03 Markov E=    -419.9313591     t=   841791.8
Qu     209540 E=     -402.6832867889 steps=  874 RMS= 0.90720E-03 Markov E=    -419.9313591     t=   841794.9
Qu     209541 E=     -410.2968896766 steps=  525 RMS= 0.90014E-03 Markov E=    -419.9313591     t=   841796.5
Qu     209542 E=     -409.0164457438 steps=  776 RMS= 0.78568E-03 Markov E=    -419.9313591     t=   841799.1
Qu     209543 E=     -392.0527726193 steps=  609 RMS= 0.89649E-03 Markov E=    -419.9313591     t=   841801.1
Qu     209544 E=     -397.1504816178 steps=  685 RMS= 0.87877E-03 Markov E=    -419.9313591     t=   841803.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209545  did not converge
Qu     209545 E=   555572.8010030757 steps= 6494 RMS= 0.11211E-01 Markov E=    -419.9313591     t=   841831.5
Qu     209546 E=     -413.7913867957 steps=  700 RMS= 0.85424E-03 Markov E=    -419.9313591     t=   841833.9
Qu     209547 E=     -400.5496933111 steps=  456 RMS= 0.95531E-03 Markov E=    -419.9313591     t=   841835.2
Qu     209548 E=     -394.1290958301 steps=  849 RMS= 0.99492E-03 Markov E=    -419.9313591     t=   841838.2
Qu     209549 E=     -412.1267780882 steps=  491 RMS= 0.99933E-03 Markov E=    -419.9313591     t=   841839.6
Qu     209550 E=     -404.7392574312 steps=  535 RMS= 0.96046E-03 Markov E=    -419.9313591     t=   841841.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     209551 E=     -412.0339761432 steps=  518 RMS= 0.85600E-03 Markov E=    -419.9313591     t=   841842.8
Qu     209552 E=     -397.0853379289 steps=  553 RMS= 0.93739E-03 Markov E=    -419.9313591     t=   841844.5
Qu     209553 E=     3307.4920660500 steps=  571 RMS= 0.93999E-03 Markov E=    -419.9313591     t=   841846.3
Qu     209554 E=     -376.5508300510 steps=  877 RMS= 0.75686E-03 Markov E=    -419.9313591     t=   841849.4
Qu     209555 E=     -416.6135360225 steps=  638 RMS= 0.82827E-03 Markov E=    -419.9313591     t=   841851.4
Qu     209556 E=     -419.9313500078 steps=  321 RMS= 0.64814E-03 Markov E=    -419.9313591     t=   841852.2
Qu     209557 E=     -415.6086907883 steps=  398 RMS= 0.70699E-03 Markov E=    -419.9313500     t=   841853.3
Qu     209558 E=     -417.3045631568 steps=  560 RMS= 0.94677E-03 Markov E=    -419.9313500     t=   841855.1
Qu     209559 E=     -397.2744182619 steps=  637 RMS= 0.75619E-03 Markov E=    -419.9313500     t=   841857.1
Qu     209560 E=     -412.7984271639 steps=  470 RMS= 0.93446E-03 Markov E=    -419.9313500     t=   841858.5
Qu     209561 E=     -403.0241801048 steps=  487 RMS= 0.94530E-03 Markov E=    -419.9313500     t=   841859.9
Qu     209562 E=     -395.8549646989 steps=  634 RMS= 0.71477E-03 Markov E=    -419.9313500     t=   841862.0
Qu     209563 E=     -416.6029857448 steps=  518 RMS= 0.95464E-03 Markov E=    -419.9313500     t=   841863.6
Qu     209564 E=     -396.6851545227 steps=  645 RMS= 0.77080E-03 Markov E=    -419.9313500     t=   841865.7
Qu     209565 E=     -397.8602052977 steps=  455 RMS= 0.82593E-03 Markov E=    -419.9313500     t=   841867.0
Qu     209566 E=     -416.8739336922 steps=  355 RMS= 0.96556E-03 Markov E=    -419.9313500     t=   841867.9
Qu     209567 E=     -401.5515993936 steps=  834 RMS= 0.79350E-03 Markov E=    -419.9313500     t=   841870.9
WARNING - Quench  209568  did not converge
Qu     209568 E=  1027414.0537888120 steps=10000 RMS= 0.71930E-01 Markov E=    -419.9313500     t=   841915.4
Qu     209569 E=     -406.8049388834 steps=  571 RMS= 0.95982E-03 Markov E=    -419.9313500     t=   841917.2
Qu     209570 E=     -404.4985334407 steps=  422 RMS= 0.96897E-03 Markov E=    -419.9313500     t=   841918.4
Qu     209571 E=     -400.8517416930 steps=  645 RMS= 0.83256E-03 Markov E=    -419.9313500     t=   841920.5
Qu     209572 E=     -392.3554349693 steps=  613 RMS= 0.86457E-03 Markov E=    -419.9313500     t=   841922.4
Qu     209573 E=     -403.6135817740 steps=  886 RMS= 0.80546E-03 Markov E=    -419.9313500     t=   841925.5
Qu     209574 E=     -395.9624581465 steps=  487 RMS= 0.98813E-03 Markov E=    -419.9313500     t=   841926.9
Qu     209575 E=   161525.5555948900 steps= 6006 RMS= 0.94276E-03 Markov E=    -419.9313500     t=   841953.3
Qu     209576 E=     -416.8739464564 steps=  357 RMS= 0.80834E-03 Markov E=    -419.9313500     t=   841954.3
Qu     209577 E=     -416.8739439658 steps=  497 RMS= 0.83460E-03 Markov E=    -416.8739465     t=   841955.7
Qu     209578 E=     -399.7755510611 steps=  503 RMS= 0.94318E-03 Markov E=    -416.8739440     t=   841957.2
Qu     209579 E=     2088.3611160636 steps=  856 RMS= 0.90248E-03 Markov E=    -416.8739440     t=   841960.1
Qu     209580 E=     -416.6029813771 steps=  341 RMS= 0.92809E-03 Markov E=    -416.8739440     t=   841961.0
Qu     209581 E=     -416.6029824307 steps=  432 RMS= 0.98494E-03 Markov E=    -416.6029814     t=   841962.2
Qu     209582 E=     -415.5235767197 steps=  384 RMS= 0.96829E-03 Markov E=    -416.6029824     t=   841963.3
Qu     209583 E=     -406.1023679457 steps=  444 RMS= 0.85392E-03 Markov E=    -416.6029824     t=   841964.5
Qu     209584 E=     -412.5500269635 steps=  850 RMS= 0.85624E-03 Markov E=    -416.6029824     t=   841967.5
Qu     209585 E=     -415.6315241941 steps=  351 RMS= 0.96505E-03 Markov E=    -416.6029824     t=   841968.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209586  did not converge
Qu     209586 E=   968116.7418770292 steps= 7954 RMS= 0.37475E-01 Markov E=    -416.6029824     t=   842003.9
Qu     209587 E=     2073.9803502249 steps=  835 RMS= 0.91227E-03 Markov E=    -416.6029824     t=   842006.9
Qu     209588 E=     -400.1553722491 steps=  509 RMS= 0.99640E-03 Markov E=    -416.6029824     t=   842008.4
Qu     209589 E=     -415.6086622221 steps=  319 RMS= 0.99124E-03 Markov E=    -416.6029824     t=   842009.2
Qu     209590 E=     -374.8263468126 steps= 1403 RMS= 0.98419E-03 Markov E=    -415.6086622     t=   842014.4
Qu     209591 E=     1563.9362065170 steps=  746 RMS= 0.92155E-03 Markov E=    -415.6086622     t=   842017.0
Qu     209592 E=     -412.6642482702 steps=  358 RMS= 0.94229E-03 Markov E=    -415.6086622     t=   842017.9
Qu     209593 E=     -397.1428158467 steps=  447 RMS= 0.70835E-03 Markov E=    -415.6086622     t=   842019.1
Qu     209594 E=     -410.1641209445 steps=  516 RMS= 0.92809E-03 Markov E=    -415.6086622     t=   842020.7
Qu     209595 E=     -418.3519143054 steps=  469 RMS= 0.86548E-03 Markov E=    -415.6086622     t=   842022.1
Qu     209596 E=     -411.1278263714 steps=  592 RMS= 0.98947E-03 Markov E=    -418.3519143     t=   842024.0
Qu     209597 E=     -399.1064900145 steps=  708 RMS= 0.99667E-03 Markov E=    -418.3519143     t=   842026.4
Qu     209598 E=     -413.0536229677 steps=  724 RMS= 0.89006E-03 Markov E=    -418.3519143     t=   842028.9
Qu     209599 E=     -404.5725294676 steps=  492 RMS= 0.86433E-03 Markov E=    -418.3519143     t=   842030.4
Qu     209600 E=     -418.3519159520 steps=  392 RMS= 0.68095E-03 Markov E=    -418.3519143     t=   842031.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
WARNING - Quench  209601  did not converge
Qu     209601 E=   968111.5460671475 steps=10000 RMS=  4.3231     Markov E=    -418.3519160     t=   842075.7
Qu     209602 E=     -414.7458698260 steps=  507 RMS= 0.90836E-03 Markov E=    -418.3519160     t=   842077.2
Qu     209603 E=     -413.0536290468 steps= 1036 RMS= 0.83256E-03 Markov E=    -418.3519160     t=   842081.1
Qu     209604 E=     -418.3518949907 steps=  283 RMS= 0.96704E-03 Markov E=    -418.3519160     t=   842081.8
Qu     209605 E=     -403.4283825463 steps=  564 RMS= 0.90134E-03 Markov E=    -418.3518950     t=   842083.6
Qu     209606 E=     -397.8580424738 steps=  791 RMS= 0.93994E-03 Markov E=    -418.3518950     t=   842086.3
Qu     209607 E=     -419.0296749856 steps=  459 RMS= 0.74475E-03 Markov E=    -418.3518950     t=   842087.6
Qu     209608 E=     -419.0296729103 steps=  348 RMS= 0.99015E-03 Markov E=    -419.0296750     t=   842088.6
Qu     209609 E=     -391.7482712054 steps= 1063 RMS= 0.79946E-03 Markov E=    -419.0296729     t=   842092.5
Qu     209610 E=     -419.0296667184 steps=  472 RMS= 0.93796E-03 Markov E=    -419.0296729     t=   842093.9
Qu     209611 E=     -416.7655200556 steps=  771 RMS= 0.48727E-03 Markov E=    -419.0296667     t=   842096.6
Qu     209612 E=     -398.2696306265 steps=  542 RMS= 0.99192E-03 Markov E=    -416.7655201     t=   842098.2
Qu     209613 E=     -412.5340166601 steps=  411 RMS= 0.91319E-03 Markov E=    -416.7655201     t=   842099.4
Qu     209614 E=     -411.9998829948 steps=  502 RMS= 0.92529E-03 Markov E=    -416.7655201     t=   842100.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209615  did not converge
Qu     209615 E=   557917.3275360796 steps= 6675 RMS= 0.98838E-02 Markov E=    -416.7655201     t=   842130.4
Qu     209616 E=     -400.1553533870 steps=  579 RMS= 0.86002E-03 Markov E=    -416.7655201     t=   842132.2
Qu     209617 E=     -410.3091501438 steps=  426 RMS= 0.96825E-03 Markov E=    -416.7655201     t=   842133.4
Qu     209618 E=     -411.9998909314 steps=  498 RMS= 0.83997E-03 Markov E=    -416.7655201     t=   842134.9
Qu     209619 E=     -414.4540991131 steps=  616 RMS= 0.94537E-03 Markov E=    -416.7655201     t=   842136.9
Qu     209620 E=     -416.7586303187 steps=  366 RMS= 0.97916E-03 Markov E=    -414.4540991     t=   842137.9
Qu     209621 E=     -405.1715575580 steps=  510 RMS= 0.61305E-03 Markov E=    -416.7586303     t=   842139.4
Qu     209622 E=     -416.7586447618 steps=  304 RMS= 0.97802E-03 Markov E=    -416.7586303     t=   842140.2
Qu     209623 E=     -415.2536940039 steps=  378 RMS= 0.96772E-03 Markov E=    -416.7586448     t=   842141.2
Qu     209624 E=     -416.7586728314 steps=  412 RMS= 0.95213E-03 Markov E=    -416.7586448     t=   842142.3
Qu     209625 E=     -394.6807262490 steps=  483 RMS= 0.94767E-03 Markov E=    -416.7586728     t=   842143.7
Qu     209626 E=     -414.4840156712 steps=  498 RMS= 0.97779E-03 Markov E=    -416.7586728     t=   842145.2
Qu     209627 E=     -416.7586484894 steps=  285 RMS= 0.96166E-03 Markov E=    -416.7586728     t=   842145.9
Qu     209628 E=     -409.7184545275 steps=  711 RMS= 0.81916E-03 Markov E=    -416.7586485     t=   842148.3
Qu     209629 E=     -409.9806677288 steps=  595 RMS= 0.90275E-03 Markov E=    -416.7586485     t=   842150.3
Qu     209630 E=     -418.7889238178 steps=  392 RMS= 0.98336E-03 Markov E=    -416.7586485     t=   842151.3
Qu     209631 E=     -410.7563289713 steps=  825 RMS= 0.72248E-03 Markov E=    -418.7889238     t=   842154.2
Qu     209632 E=     -416.0968695592 steps=  440 RMS= 0.95658E-03 Markov E=    -418.7889238     t=   842155.4
Qu     209633 E=     2067.3235158287 steps=  666 RMS= 0.96590E-03 Markov E=    -418.7889238     t=   842157.6
Qu     209634 E=     -415.5008284548 steps=  513 RMS= 0.95200E-03 Markov E=    -418.7889238     t=   842159.4
Qu     209635 E=     -394.6474397604 steps=  465 RMS= 0.83301E-03 Markov E=    -418.7889238     t=   842160.9
Qu     209636 E=     -415.0265268462 steps=  328 RMS= 0.77245E-03 Markov E=    -418.7889238     t=   842161.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209637  did not converge
Qu     209637 E=  1734922.0937390460 steps= 8090 RMS= 0.54338E-01 Markov E=    -418.7889238     t=   842206.5
Qu     209638 E=     2071.5756082268 steps=  730 RMS= 0.70924E-03 Markov E=    -418.7889238     t=   842209.5
Qu     209639 E=     -396.5276913407 steps=  716 RMS= 0.90246E-03 Markov E=    -418.7889238     t=   842212.3
Qu     209640 E=     -412.8109428456 steps=  331 RMS= 0.92129E-03 Markov E=    -418.7889238     t=   842213.2
Qu     209641 E=     -396.6640672140 steps=  593 RMS= 0.99770E-03 Markov E=    -418.7889238     t=   842215.4
Qu     209642 E=     -418.7889214189 steps=  332 RMS= 0.88025E-03 Markov E=    -418.7889238     t=   842216.3
Qu     209643 E=     -419.4466368961 steps=  427 RMS= 0.86357E-03 Markov E=    -418.7889214     t=   842217.6
Qu     209644 E=     -414.9472083908 steps=  362 RMS= 0.92595E-03 Markov E=    -419.4466369     t=   842218.7
Qu     209645 E=     -401.9535732566 steps=  446 RMS= 0.80152E-03 Markov E=    -419.4466369     t=   842220.1
Qu     209646 E=     -400.7392919997 steps=  566 RMS= 0.97662E-03 Markov E=    -419.4466369     t=   842222.1
Qu     209647 E=     -403.9193452275 steps=  588 RMS= 0.95299E-03 Markov E=    -419.4466369     t=   842224.4
Qu     209648 E=     -420.1879753782 steps=  426 RMS= 0.97509E-03 Markov E=    -419.4466369     t=   842225.7
WARNING - Quench  209649  did not converge
Qu     209649 E=  1805831.9242991800 steps=10000 RMS=  6.4187     Markov E=    -420.1879754     t=   842280.6
Qu     209650 E=     -423.2299171780 steps=  347 RMS= 0.75456E-03 Markov E=    -420.1879754     t=   842281.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     209651 E=     3269.7431118014 steps=  808 RMS= 0.87327E-03 Markov E=    -423.2299172     t=   842285.0
Qu     209652 E=     -408.8776796378 steps=  385 RMS= 0.90942E-03 Markov E=    -423.2299172     t=   842286.2
Qu     209653 E=     -416.4025074591 steps=  334 RMS= 0.99113E-03 Markov E=    -423.2299172     t=   842287.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209654  did not converge
Qu     209654 E=  1019765.1186752890 steps= 5562 RMS= 0.27852E-01 Markov E=    -423.2299172     t=   842314.3
Qu     209655 E=     -399.8047728358 steps=  482 RMS= 0.93699E-03 Markov E=    -423.2299172     t=   842315.8
Qu     209656 E=     -403.0895296929 steps=  462 RMS= 0.88332E-03 Markov E=    -423.2299172     t=   842317.1
Qu     209657 E=     -417.7024227362 steps=  668 RMS= 0.86938E-03 Markov E=    -423.2299172     t=   842319.3
Qu     209658 E=     -423.2299158788 steps=  251 RMS= 0.81606E-03 Markov E=    -423.2299172     t=   842319.9
Qu     209659 E=     -408.9443579182 steps=  339 RMS= 0.95519E-03 Markov E=    -423.2299159     t=   842320.8
Qu     209660 E=     -414.9040737284 steps=  283 RMS= 0.93925E-03 Markov E=    -423.2299159     t=   842321.5
Qu     209661 E=     -419.9250996315 steps=  620 RMS= 0.82464E-03 Markov E=    -423.2299159     t=   842323.5
Qu     209662 E=     -416.7837923637 steps=  520 RMS= 0.59260E-03 Markov E=    -423.2299159     t=   842325.2
Qu     209663 E=     -410.8038005640 steps=  551 RMS= 0.89926E-03 Markov E=    -423.2299159     t=   842326.9
Qu     209664 E=     -408.4466179436 steps=  448 RMS= 0.98950E-03 Markov E=    -423.2299159     t=   842328.2
Qu     209665 E=     -394.6216288010 steps=  466 RMS= 0.89623E-03 Markov E=    -423.2299159     t=   842329.6
Qu     209666 E=     -409.0728788822 steps=  389 RMS= 0.97985E-03 Markov E=    -423.2299159     t=   842330.6
Qu     209667 E=     -407.3104277532 steps=  410 RMS= 0.78544E-03 Markov E=    -423.2299159     t=   842331.8
Qu     209668 E=     -423.2299197036 steps=  263 RMS= 0.99614E-03 Markov E=    -423.2299159     t=   842332.4
Qu     209669 E=     -419.8988589427 steps=  443 RMS= 0.88111E-03 Markov E=    -423.2299197     t=   842333.7
Qu     209670 E=     -411.0431411947 steps=  506 RMS= 0.99119E-03 Markov E=    -423.2299197     t=   842335.2
Qu     209671 E=     -416.0196120612 steps=  620 RMS= 0.90454E-03 Markov E=    -423.2299197     t=   842337.3
Qu     209672 E=     -410.5624808366 steps=  378 RMS= 0.95250E-03 Markov E=    -423.2299197     t=   842338.3
Qu     209673 E=     -418.8929902999 steps=  319 RMS= 0.93232E-03 Markov E=    -423.2299197     t=   842339.1
Qu     209674 E=     -391.4007344770 steps=  457 RMS= 0.80711E-03 Markov E=    -423.2299197     t=   842340.4
Qu     209675 E=     -411.2004363477 steps=  365 RMS= 0.85078E-03 Markov E=    -423.2299197     t=   842341.4
Qu     209676 E=     -418.9398742681 steps=  320 RMS= 0.91656E-03 Markov E=    -423.2299197     t=   842342.2
Qu     209677 E=     -413.3245741893 steps=  312 RMS= 0.92232E-03 Markov E=    -423.2299197     t=   842343.0
Qu     209678 E=     -406.7113753877 steps=  557 RMS= 0.74914E-03 Markov E=    -423.2299197     t=   842344.8
Qu     209679 E=     -421.9398694157 steps=  403 RMS= 0.98815E-03 Markov E=    -423.2299197     t=   842345.9
Qu     209680 E=     -388.2910747177 steps=  955 RMS= 0.77000E-03 Markov E=    -421.9398694     t=   842349.4
Qu     209681 E=     -403.6738523081 steps=  745 RMS= 0.80044E-03 Markov E=    -421.9398694     t=   842351.9
Qu     209682 E=     -411.0407234157 steps=  599 RMS= 0.96482E-03 Markov E=    -421.9398694     t=   842353.9
Qu     209683 E=     -412.5005912917 steps=  414 RMS= 0.92890E-03 Markov E=    -421.9398694     t=   842355.0
Qu     209684 E=     -414.3902744718 steps=  575 RMS= 0.82917E-03 Markov E=    -421.9398694     t=   842356.9
Qu     209685 E=     -420.1879710819 steps=  350 RMS= 0.98221E-03 Markov E=    -421.9398694     t=   842357.8
Qu     209686 E=     -406.9689240431 steps=  459 RMS= 0.88321E-03 Markov E=    -421.9398694     t=   842359.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209687  did not converge
Qu     209687 E=  1030192.9610621860 steps= 5054 RMS= 0.18150E-01 Markov E=    -421.9398694     t=   842381.8
Qu     209688 E=     -418.0546677158 steps=  397 RMS= 0.84837E-03 Markov E=    -421.9398694     t=   842382.9
Qu     209689 E=     -401.4205514503 steps=  536 RMS= 0.91560E-03 Markov E=    -421.9398694     t=   842384.5
Qu     209690 E=     -422.0580653377 steps=  380 RMS= 0.78637E-03 Markov E=    -421.9398694     t=   842385.5
Qu     209691 E=     -400.7996496872 steps=  459 RMS= 0.96905E-03 Markov E=    -422.0580653     t=   842386.9
Qu     209692 E=     -420.1879668903 steps=  436 RMS= 0.91212E-03 Markov E=    -422.0580653     t=   842388.1
Qu     209693 E=     -419.0162271174 steps=  427 RMS= 0.96473E-03 Markov E=    -422.0580653     t=   842389.3
Qu     209694 E=     -416.1506209099 steps=  473 RMS= 0.96141E-03 Markov E=    -422.0580653     t=   842390.7
Qu     209695 E=     -420.1879623079 steps=  397 RMS= 0.95879E-03 Markov E=    -422.0580653     t=   842391.8
Qu     209696 E=     -403.1777530518 steps=  734 RMS= 0.97662E-03 Markov E=    -422.0580653     t=   842394.3
Qu     209697 E=     -400.9141890910 steps=  605 RMS= 0.72504E-03 Markov E=    -422.0580653     t=   842396.2
Qu     209698 E=     -389.2112857803 steps=  509 RMS= 0.97386E-03 Markov E=    -422.0580653     t=   842397.8
Qu     209699 E=     -409.7559579826 steps=  468 RMS= 0.87193E-03 Markov E=    -422.0580653     t=   842399.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209700  did not converge
Qu     209700 E=   557875.9720137315 steps= 5317 RMS= 0.83055E-02 Markov E=    -422.0580653     t=   842422.3
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     209701 E=     -400.9141583975 steps=  497 RMS= 0.86540E-03 Markov E=    -422.0580653     t=   842423.9
Qu     209702 E=     -422.0580610562 steps=  307 RMS= 0.95043E-03 Markov E=    -422.0580653     t=   842424.6
Qu     209703 E=     -372.3547997311 steps=  523 RMS= 0.95367E-03 Markov E=    -422.0580611     t=   842426.2
Qu     209704 E=     -414.0072467520 steps=  535 RMS= 0.90586E-03 Markov E=    -422.0580611     t=   842427.9
Qu     209705 E=     -415.1366617038 steps=  425 RMS= 0.99983E-03 Markov E=    -422.0580611     t=   842429.1
Qu     209706 E=     -406.9765241513 steps=  422 RMS= 0.82508E-03 Markov E=    -422.0580611     t=   842430.2
Qu     209707 E=     -410.2799539087 steps=  426 RMS= 0.84734E-03 Markov E=    -422.0580611     t=   842431.4
Qu     209708 E=     -397.6978778018 steps=  760 RMS= 0.93246E-03 Markov E=    -422.0580611     t=   842434.0
Qu     209709 E=     -421.9398787760 steps=  309 RMS= 0.93265E-03 Markov E=    -422.0580611     t=   842434.8
Qu     209710 E=     -407.0260409402 steps=  319 RMS= 0.90781E-03 Markov E=    -421.9398788     t=   842435.6
Qu     209711 E=     -413.4589577520 steps=  345 RMS= 0.94205E-03 Markov E=    -421.9398788     t=   842436.5
Qu     209712 E=     -404.4669129869 steps=  677 RMS= 0.90288E-03 Markov E=    -421.9398788     t=   842438.8
Qu     209713 E=     -409.2924945138 steps=  531 RMS= 0.98603E-03 Markov E=    -421.9398788     t=   842440.5
Qu     209714 E=     -421.9398679647 steps=  274 RMS= 0.87679E-03 Markov E=    -421.9398788     t=   842441.1
Qu     209715 E=     -420.5273184315 steps=  793 RMS= 0.68465E-03 Markov E=    -421.9398680     t=   842443.9
Qu     209716 E=     -406.5451414814 steps=  389 RMS= 0.95083E-03 Markov E=    -421.9398680     t=   842445.0
Qu     209717 E=     -412.1569103389 steps=  388 RMS= 0.87168E-03 Markov E=    -421.9398680     t=   842446.0
Qu     209718 E=     -420.1879651930 steps=  398 RMS= 0.98255E-03 Markov E=    -421.9398680     t=   842447.1
Qu     209719 E=     -419.4466356399 steps=  380 RMS= 0.87804E-03 Markov E=    -421.9398680     t=   842448.2
Qu     209720 E=     -422.0580680031 steps=  303 RMS= 0.85099E-03 Markov E=    -421.9398680     t=   842448.9
Qu     209721 E=     -414.1829492898 steps=  445 RMS= 0.91931E-03 Markov E=    -422.0580680     t=   842450.2
Qu     209722 E=     -401.5165070675 steps=  449 RMS= 0.75544E-03 Markov E=    -422.0580680     t=   842451.5
Qu     209723 E=     -420.1879630971 steps=  429 RMS= 0.98304E-03 Markov E=    -422.0580680     t=   842452.7
Qu     209724 E=     -410.8227330243 steps=  525 RMS= 0.84995E-03 Markov E=    -422.0580680     t=   842454.3
Qu     209725 E=     -407.6531278615 steps=  426 RMS= 0.96741E-03 Markov E=    -422.0580680     t=   842455.5
Qu     209726 E=     -412.0265977111 steps=  448 RMS= 0.94947E-03 Markov E=    -422.0580680     t=   842456.8
Qu     209727 E=     -422.0580623038 steps=  265 RMS= 0.95913E-03 Markov E=    -422.0580680     t=   842457.4
Qu     209728 E=     -399.7516974983 steps=  486 RMS= 0.93412E-03 Markov E=    -422.0580623     t=   842458.8
Qu     209729 E=     -419.2645372311 steps=  331 RMS= 0.94995E-03 Markov E=    -422.0580623     t=   842459.7
Qu     209730 E=     -422.0580676223 steps=  321 RMS= 0.91561E-03 Markov E=    -422.0580623     t=   842460.5
Qu     209731 E=     -401.7962242062 steps=  473 RMS= 0.70998E-03 Markov E=    -422.0580676     t=   842461.9
Qu     209732 E=     -403.5636176304 steps=  425 RMS= 0.90674E-03 Markov E=    -422.0580676     t=   842463.1
Qu     209733 E=     -420.1879720748 steps=  359 RMS= 0.95085E-03 Markov E=    -422.0580676     t=   842464.0
Qu     209734 E=     -411.2791232100 steps=  425 RMS= 0.84716E-03 Markov E=    -422.0580676     t=   842465.2
Qu     209735 E=   147662.0433543681 steps= 3940 RMS= 0.98497E-03 Markov E=    -422.0580676     t=   842482.1
Qu     209736 E=     -416.9550171545 steps=  503 RMS= 0.90544E-03 Markov E=    -422.0580676     t=   842483.6
Qu     209737 E=     -392.1528958899 steps=  682 RMS= 0.92013E-03 Markov E=    -422.0580676     t=   842485.9
Qu     209738 E=     -417.1439654845 steps=  384 RMS= 0.90363E-03 Markov E=    -422.0580676     t=   842487.0
Qu     209739 E=     -419.8399742061 steps=  332 RMS= 0.77653E-03 Markov E=    -422.0580676     t=   842487.8
Qu     209740 E=     -400.8162542325 steps=  457 RMS= 0.96065E-03 Markov E=    -422.0580676     t=   842489.2
Qu     209741 E=     -411.5791088945 steps=  388 RMS= 0.87385E-03 Markov E=    -422.0580676     t=   842490.2
Qu     209742 E=     -416.1506189240 steps=  500 RMS= 0.89709E-03 Markov E=    -422.0580676     t=   842491.8
Qu     209743 E=     -419.4466426561 steps=  319 RMS= 0.89945E-03 Markov E=    -422.0580676     t=   842492.6
Qu     209744 E=     -389.6182860410 steps=  586 RMS= 0.79984E-03 Markov E=    -422.0580676     t=   842494.4
Qu     209745 E=     -411.4824833444 steps=  387 RMS= 0.87196E-03 Markov E=    -422.0580676     t=   842495.5
Qu     209746 E=     -409.8890360695 steps=  355 RMS= 0.96311E-03 Markov E=    -422.0580676     t=   842496.4
Qu     209747 E=     -397.8669948113 steps=  482 RMS= 0.92728E-03 Markov E=    -422.0580676     t=   842497.8
Qu     209748 E=     -415.8535637057 steps=  426 RMS= 0.79580E-03 Markov E=    -422.0580676     t=   842499.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209749  did not converge
Qu     209749 E=  1032242.5660163110 steps= 7797 RMS= 0.23134E-01 Markov E=    -422.0580676     t=   842534.4
Qu     209750 E=     -418.3624606343 steps=  420 RMS= 0.96847E-03 Markov E=    -422.0580676     t=   842535.6
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     209751 E=     -418.0059145162 steps=  323 RMS= 0.99238E-03 Markov E=    -422.0580676     t=   842536.4
Qu     209752 E=     -419.4466342410 steps=  318 RMS= 0.89534E-03 Markov E=    -422.0580676     t=   842537.2
Qu     209753 E=     -422.0580547802 steps=  271 RMS= 0.94470E-03 Markov E=    -422.0580676     t=   842537.9
Qu     209754 E=     -410.4154240955 steps=  663 RMS= 0.94300E-03 Markov E=    -422.0580548     t=   842540.1
Qu     209755 E=     -403.0911092920 steps=  484 RMS= 0.99177E-03 Markov E=    -422.0580548     t=   842541.5
Qu     209756 E=     -415.7871214584 steps=  319 RMS= 0.96899E-03 Markov E=    -422.0580548     t=   842542.3
Qu     209757 E=     -422.0580524877 steps=  283 RMS= 0.92924E-03 Markov E=    -422.0580548     t=   842543.0
Qu     209758 E=     -421.9398812923 steps=  288 RMS= 0.91843E-03 Markov E=    -422.0580525     t=   842543.8
Qu     209759 E=     -379.6117699065 steps=  481 RMS= 0.94560E-03 Markov E=    -421.9398813     t=   842545.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209760  did not converge
Qu     209760 E=   148714.2986103928 steps= 4797 RMS= 0.49118E-02 Markov E=    -421.9398813     t=   842565.9
Qu     209761 E=     -409.4905720179 steps=  732 RMS= 0.93928E-03 Markov E=    -421.9398813     t=   842568.4
Qu     209762 E=     -415.5992691600 steps=  402 RMS= 0.72857E-03 Markov E=    -421.9398813     t=   842569.5
Qu     209763 E=     -424.3870121211 steps=  312 RMS= 0.55730E-03 Markov E=    -421.9398813     t=   842570.3
Qu     209764 E=     -418.7029835795 steps=  559 RMS= 0.96006E-03 Markov E=    -424.3870121     t=   842572.1
Qu     209765 E=     -394.9301132268 steps=  634 RMS= 0.59591E-03 Markov E=    -424.3870121     t=   842574.2
Qu     209766 E=     -407.7556695999 steps=  465 RMS= 0.96004E-03 Markov E=    -424.3870121     t=   842575.6
Qu     209767 E=     -416.2732263484 steps=  321 RMS= 0.89147E-03 Markov E=    -424.3870121     t=   842576.4
Qu     209768 E=     -419.8514130530 steps=  322 RMS= 0.95040E-03 Markov E=    -424.3870121     t=   842577.2
Qu     209769 E=     -403.5106361230 steps=  452 RMS= 0.90451E-03 Markov E=    -424.3870121     t=   842578.5
Qu     209770 E=     -421.7193160224 steps=  411 RMS= 0.79744E-03 Markov E=    -424.3870121     t=   842579.7
Qu     209771 E=     -398.3637850668 steps=  605 RMS= 0.88244E-03 Markov E=    -424.3870121     t=   842581.7
Qu     209772 E=     -419.4364889620 steps=  391 RMS= 0.99137E-03 Markov E=    -424.3870121     t=   842582.7
Qu     209773 E=     -415.7764123773 steps=  324 RMS= 0.97228E-03 Markov E=    -424.3870121     t=   842583.6
Qu     209774 E=     -407.2435030180 steps=  354 RMS= 0.91561E-03 Markov E=    -424.3870121     t=   842584.5
Qu     209775 E=     -412.3405960864 steps=  453 RMS= 0.94121E-03 Markov E=    -424.3870121     t=   842585.8
Qu     209776 E=     -420.5094035660 steps=  440 RMS= 0.92026E-03 Markov E=    -424.3870121     t=   842587.1
Qu     209777 E=     -400.8172262787 steps=  505 RMS= 0.98060E-03 Markov E=    -424.3870121     t=   842588.6
Qu     209778 E=     -420.5093900345 steps=  412 RMS= 0.99741E-03 Markov E=    -424.3870121     t=   842589.8
Qu     209779 E=     -415.5750201567 steps=  518 RMS= 0.96798E-03 Markov E=    -424.3870121     t=   842591.4
Qu     209780 E=     -396.2989104097 steps=  519 RMS= 0.97512E-03 Markov E=    -424.3870121     t=   842592.9
Qu     209781 E=     -398.6149986731 steps=  485 RMS= 0.90769E-03 Markov E=    -424.3870121     t=   842594.3
Qu     209782 E=     -396.0272755965 steps=  487 RMS= 0.91481E-03 Markov E=    -424.3870121     t=   842595.8
Qu     209783 E=     -419.8514180966 steps=  375 RMS= 0.89596E-03 Markov E=    -424.3870121     t=   842596.8
Qu     209784 E=     -415.0977307141 steps=  322 RMS= 0.93236E-03 Markov E=    -424.3870121     t=   842597.6
Qu     209785 E=     -417.6589249530 steps=  456 RMS= 0.92253E-03 Markov E=    -424.3870121     t=   842599.0
Qu     209786 E=     -424.3869917942 steps=  261 RMS= 0.96337E-03 Markov E=    -424.3870121     t=   842599.6
Qu     209787 E=     -414.9146448112 steps=  611 RMS= 0.91445E-03 Markov E=    -424.3869918     t=   842601.6
Qu     209788 E=     -409.3562173910 steps=  305 RMS= 0.97321E-03 Markov E=    -424.3869918     t=   842602.4
Qu     209789 E=     -422.9741267195 steps=  329 RMS= 0.94081E-03 Markov E=    -424.3869918     t=   842603.2
Qu     209790 E=     -420.5093922382 steps=  332 RMS= 0.88457E-03 Markov E=    -424.3869918     t=   842604.1
Qu     209791 E=     -425.0140171625 steps=  230 RMS= 0.90531E-03 Markov E=    -424.3869918     t=   842604.6
Qu     209792 E=     -411.9444760460 steps=  507 RMS= 0.77170E-03 Markov E=    -425.0140172     t=   842606.2
Qu     209793 E=     -409.1765841366 steps=  491 RMS= 0.90743E-03 Markov E=    -425.0140172     t=   842607.6
Qu     209794 E=     -393.3995403379 steps=  635 RMS= 0.88017E-03 Markov E=    -425.0140172     t=   842609.7
Qu     209795 E=     -425.0140403188 steps=  241 RMS= 0.88486E-03 Markov E=    -425.0140172     t=   842610.3
Qu     209796 E=     -417.7471909950 steps=  330 RMS= 0.90426E-03 Markov E=    -425.0140403     t=   842611.2
Qu     209797 E=     -417.4925188612 steps=  408 RMS= 0.96448E-03 Markov E=    -425.0140403     t=   842612.3
Qu     209798 E=     -412.2568227034 steps=  538 RMS= 0.96989E-03 Markov E=    -425.0140403     t=   842614.0
Qu     209799 E=     -424.6447236432 steps=  334 RMS= 0.89122E-03 Markov E=    -425.0140403     t=   842614.9
Qu     209800 E=     -421.7691702820 steps=  489 RMS= 0.93690E-03 Markov E=    -424.6447236     t=   842616.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     209801 E=     -415.9608140892 steps=  389 RMS= 0.91946E-03 Markov E=    -424.6447236     t=   842617.5
Qu     209802 E=     -414.6105968490 steps=  358 RMS= 0.77084E-03 Markov E=    -424.6447236     t=   842618.4
Qu     209803 E=     -404.7463890139 steps=  653 RMS= 0.80263E-03 Markov E=    -424.6447236     t=   842620.6
Qu     209804 E=     -413.8151684666 steps=  313 RMS= 0.93713E-03 Markov E=    -424.6447236     t=   842621.4
Qu     209805 E=     -424.6447140207 steps=  234 RMS= 0.97118E-03 Markov E=    -424.6447236     t=   842622.0
Qu     209806 E=     -398.7059074283 steps=  446 RMS= 0.94039E-03 Markov E=    -424.6447140     t=   842623.2
Qu     209807 E=     -410.7474512210 steps=  629 RMS= 0.98311E-03 Markov E=    -424.6447140     t=   842625.3
Qu     209808 E=     -425.0140442314 steps=  407 RMS= 0.73963E-03 Markov E=    -424.6447140     t=   842626.5
Qu     209809 E=     -406.6791631752 steps=  584 RMS= 0.89116E-03 Markov E=    -425.0140442     t=   842628.3
Qu     209810 E=     -410.3643034572 steps=  522 RMS= 0.97051E-03 Markov E=    -425.0140442     t=   842630.0
Qu     209811 E=     -401.0685832696 steps=  582 RMS= 0.72080E-03 Markov E=    -425.0140442     t=   842631.8
Qu     209812 E=     -419.8514072284 steps=  329 RMS= 0.96854E-03 Markov E=    -425.0140442     t=   842632.7
Qu     209813 E=     -419.8514128431 steps=  398 RMS= 0.89670E-03 Markov E=    -425.0140442     t=   842633.8
Qu     209814 E=     -425.0140367667 steps=  290 RMS= 0.94973E-03 Markov E=    -425.0140442     t=   842634.5
Qu     209815 E=     -418.8799435099 steps=  299 RMS= 0.79330E-03 Markov E=    -425.0140368     t=   842635.2
Qu     209816 E=     -398.0700216966 steps=  671 RMS= 0.89155E-03 Markov E=    -425.0140368     t=   842637.4
Qu     209817 E=     -407.0305833608 steps=  475 RMS= 0.86925E-03 Markov E=    -425.0140368     t=   842638.8
Qu     209818 E=     -411.3467594446 steps=  736 RMS= 0.82135E-03 Markov E=    -425.0140368     t=   842641.4
Qu     209819 E=     -419.6329082532 steps=  295 RMS= 0.87721E-03 Markov E=    -425.0140368     t=   842642.1
Qu     209820 E=     -417.0684837212 steps=  462 RMS= 0.85990E-03 Markov E=    -425.0140368     t=   842643.5
Qu     209821 E=     -400.0453561886 steps=  490 RMS= 0.87419E-03 Markov E=    -425.0140368     t=   842644.9
Qu     209822 E=     -414.5715903845 steps=  297 RMS= 0.87694E-03 Markov E=    -425.0140368     t=   842645.6
Qu     209823 E=     -408.4424507691 steps=  456 RMS= 0.89360E-03 Markov E=    -425.0140368     t=   842647.0
Qu     209824 E=     -418.4749542486 steps=  459 RMS= 0.85486E-03 Markov E=    -425.0140368     t=   842648.3
Qu     209825 E=     -419.4791706296 steps=  343 RMS= 0.86310E-03 Markov E=    -425.0140368     t=   842649.2
Qu     209826 E=     -414.0094832780 steps=  533 RMS= 0.87895E-03 Markov E=    -425.0140368     t=   842650.9
Qu     209827 E=     -417.2115962546 steps=  333 RMS= 0.88681E-03 Markov E=    -425.0140368     t=   842651.7
Qu     209828 E=     -402.5067152226 steps=  599 RMS= 0.97852E-03 Markov E=    -425.0140368     t=   842653.7
Qu     209829 E=     -420.5094010003 steps=  402 RMS= 0.94373E-03 Markov E=    -425.0140368     t=   842654.8
Qu     209830 E=     -415.5750331290 steps=  591 RMS= 0.76713E-03 Markov E=    -425.0140368     t=   842656.8
Qu     209831 E=     -414.4159150794 steps=  483 RMS= 0.98387E-03 Markov E=    -425.0140368     t=   842658.2
Qu     209832 E=     -418.1786469750 steps=  411 RMS= 0.90321E-03 Markov E=    -425.0140368     t=   842659.4
Qu     209833 E=     -417.5113118403 steps=  489 RMS= 0.94478E-03 Markov E=    -425.0140368     t=   842660.8
Qu     209834 E=     -401.2399339483 steps=  697 RMS= 0.86108E-03 Markov E=    -425.0140368     t=   842663.2
Qu     209835 E=     -425.0140461451 steps=  250 RMS= 0.85827E-03 Markov E=    -425.0140368     t=   842663.8
Qu     209836 E=     -425.0140450144 steps=  369 RMS= 0.75870E-03 Markov E=    -425.0140461     t=   842664.8
Qu     209837 E=     -409.8002921568 steps=  395 RMS= 0.76540E-03 Markov E=    -425.0140450     t=   842665.8
Qu     209838 E=     -412.3406038087 steps=  623 RMS= 0.91452E-03 Markov E=    -425.0140450     t=   842667.9
Qu     209839 E=     -392.9462355903 steps=  805 RMS= 0.97414E-03 Markov E=    -425.0140450     t=   842671.3
Qu     209840 E=     -417.7472096147 steps=  374 RMS= 0.89714E-03 Markov E=    -425.0140450     t=   842672.4
Qu     209841 E=     -412.3405919502 steps=  430 RMS= 0.85145E-03 Markov E=    -425.0140450     t=   842673.9
Qu     209842 E=     -419.4364772404 steps=  312 RMS= 0.96155E-03 Markov E=    -425.0140450     t=   842674.7
Qu     209843 E=     -425.0140320280 steps=  245 RMS= 0.89012E-03 Markov E=    -425.0140450     t=   842675.3
Qu     209844 E=     -394.4326145246 steps=  634 RMS= 0.78840E-03 Markov E=    -425.0140320     t=   842677.8
Qu     209845 E=     -411.9444858398 steps=  515 RMS= 0.85877E-03 Markov E=    -425.0140320     t=   842679.6
Qu     209846 E=     -394.4594715214 steps=  666 RMS= 0.94751E-03 Markov E=    -425.0140320     t=   842682.2
Qu     209847 E=     -403.4894394162 steps=  657 RMS= 0.97257E-03 Markov E=    -425.0140320     t=   842684.8
Qu     209848 E=     -406.2415411507 steps=  675 RMS= 0.85801E-03 Markov E=    -425.0140320     t=   842687.4
Qu     209849 E=     -417.5286499744 steps=  426 RMS= 0.99236E-03 Markov E=    -425.0140320     t=   842688.8
Qu     209850 E=     -411.6946154441 steps=  442 RMS= 0.74672E-03 Markov E=    -425.0140320     t=   842690.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     209851 E=     -421.7193062534 steps=  359 RMS= 0.68330E-03 Markov E=    -425.0140320     t=   842691.2
Qu     209852 E=     -394.1846230370 steps=  766 RMS= 0.87510E-03 Markov E=    -425.0140320     t=   842694.4
Qu     209853 E=     -415.0133757186 steps=  597 RMS= 0.85540E-03 Markov E=    -425.0140320     t=   842696.6
Qu     209854 E=     -402.9483665212 steps=  736 RMS= 0.92271E-03 Markov E=    -425.0140320     t=   842699.6
Qu     209855 E=     -421.7691709395 steps=  335 RMS= 0.96150E-03 Markov E=    -425.0140320     t=   842700.5
Qu     209856 E=     -418.1786467615 steps=  369 RMS= 0.81608E-03 Markov E=    -425.0140320     t=   842701.6
Qu     209857 E=     -386.8069014074 steps=  641 RMS= 0.95901E-03 Markov E=    -425.0140320     t=   842704.0
Qu     209858 E=     -413.2010645291 steps=  364 RMS= 0.70279E-03 Markov E=    -425.0140320     t=   842705.1
Qu     209859 E=     -422.3450888314 steps=  332 RMS= 0.98360E-03 Markov E=    -425.0140320     t=   842706.0
Qu     209860 E=     -413.0394632042 steps=  395 RMS= 0.98020E-03 Markov E=    -425.0140320     t=   842707.2
Qu     209861 E=     -396.8837605022 steps=  641 RMS= 0.93893E-03 Markov E=    -425.0140320     t=   842709.6
Qu     209862 E=     -409.7096912820 steps=  442 RMS= 0.94588E-03 Markov E=    -425.0140320     t=   842711.0
Qu     209863 E=     -425.0140416918 steps=  268 RMS= 0.99602E-03 Markov E=    -425.0140320     t=   842711.7
Qu     209864 E=     -413.1997518052 steps=  368 RMS= 0.94567E-03 Markov E=    -425.0140417     t=   842712.7
Qu     209865 E=     -409.6263183124 steps=  548 RMS= 0.94247E-03 Markov E=    -425.0140417     t=   842714.7
Qu     209866 E=     -419.7720190589 steps=  379 RMS= 0.96680E-03 Markov E=    -425.0140417     t=   842715.8
Qu     209867 E=     -405.3720929530 steps=  490 RMS= 0.81451E-03 Markov E=    -425.0140417     t=   842717.5
Qu     209868 E=     -412.5629282409 steps=  357 RMS= 0.85276E-03 Markov E=    -425.0140417     t=   842718.6
Qu     209869 E=     -420.3509067658 steps=  332 RMS= 0.86264E-03 Markov E=    -425.0140417     t=   842719.5
Qu     209870 E=     -425.0140390391 steps=  318 RMS= 0.95836E-03 Markov E=    -425.0140417     t=   842720.4
Qu     209871 E=     -419.8514205745 steps=  378 RMS= 0.85095E-03 Markov E=    -425.0140390     t=   842721.5
Qu     209872 E=     -402.0327603978 steps=  492 RMS= 0.99857E-03 Markov E=    -425.0140390     t=   842723.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209873  did not converge
Qu     209873 E=   403314.2528522230 steps= 4797 RMS= 0.15869E-01 Markov E=    -425.0140390     t=   842749.1
Qu     209874 E=     -416.7779190269 steps=  486 RMS= 0.92029E-03 Markov E=    -425.0140390     t=   842750.8
Qu     209875 E=     -425.0140274672 steps=  297 RMS= 0.95145E-03 Markov E=    -425.0140390     t=   842751.6
Qu     209876 E=     -396.1179451394 steps=  744 RMS= 0.58968E-03 Markov E=    -425.0140275     t=   842754.7
Qu     209877 E=     -419.8514102530 steps=  391 RMS= 0.94067E-03 Markov E=    -425.0140275     t=   842755.8
Qu     209878 E=     -414.3641912747 steps=  355 RMS= 0.88586E-03 Markov E=    -425.0140275     t=   842756.8
Qu     209879 E=     -425.0140441031 steps=  278 RMS= 0.89527E-03 Markov E=    -425.0140275     t=   842757.6
Qu     209880 E=     -415.0255640648 steps=  364 RMS= 0.93782E-03 Markov E=    -425.0140441     t=   842758.6
Qu     209881 E=     -425.0140286515 steps=  296 RMS= 0.86044E-03 Markov E=    -425.0140441     t=   842759.4
Qu     209882 E=     -416.8885099703 steps=  384 RMS= 0.96224E-03 Markov E=    -425.0140287     t=   842760.5
Qu     209883 E=     -414.8144910604 steps=  422 RMS= 0.93160E-03 Markov E=    -425.0140287     t=   842761.8
Qu     209884 E=     -415.7764014267 steps=  330 RMS= 0.99315E-03 Markov E=    -425.0140287     t=   842762.8
Qu     209885 E=     -417.7471879416 steps=  325 RMS= 0.96671E-03 Markov E=    -425.0140287     t=   842763.7
Qu     209886 E=     -424.3869787751 steps=  310 RMS= 0.88826E-03 Markov E=    -417.7471879     t=   842764.6
Qu     209887 E=     -424.3869905124 steps=  324 RMS= 0.85471E-03 Markov E=    -424.3869788     t=   842765.4
Qu     209888 E=     -413.0950294347 steps=  458 RMS= 0.88217E-03 Markov E=    -424.3869905     t=   842766.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  209889  did not converge
Qu     209889 E=   413683.6801830370 steps= 7707 RMS= 0.46342E-02 Markov E=    -424.3869905     t=   842809.4
Qu     209890 E=     -412.3405916593 steps=  434 RMS= 0.97552E-03 Markov E=    -424.3869905     t=   842810.7
Qu     209891 E=     -417.7472153273 steps=  339 RMS= 0.90340E-03 Markov E=    -424.3869905     t=   842811.7
Qu     209892 E=     -394.4223528147 steps=  528 RMS= 0.92879E-03 Markov E=    -424.3869905     t=   842813.5
Qu     209893 E=     -415.7764104471 steps=  387 RMS= 0.90651E-03 Markov E=    -424.3869905     t=   842814.7
Qu     209894 E=     -413.9036576277 steps=  498 RMS= 0.98328E-03 Markov E=    -424.3869905     t=   842816.4
Qu     209895 E=     -405.3906201761 steps=  344 RMS= 0.90686E-03 Markov E=    -424.3869905     t=   842817.3
Qu     209896 E=     -424.3869867878 steps=  298 RMS= 0.94487E-03 Markov E=    -424.3869905     t=   842818.1
Qu     209897 E=     -424.3870133227 steps=  284 RMS= 0.95003E-03 Markov E=    -424.3869868     t=   842818.9
Qu     209898 E=     -415.0255599744 steps=  325 RMS= 0.88414E-03 Markov E=    -424.3870133     t=   842819.8
Qu     209899 E=     -419.6329292343 steps=  299 RMS= 0.92130E-03 Markov E=    -424.3870133     t=   842820.6
Qu     209900 E=     -416.6405730470 steps=  359 RMS= 0.97831E-03 Markov E=    -424.3870133     t=   842821.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     209901 E=     -412.8992260366 steps=  359 RMS= 0.91227E-03 Markov E=    -424.3870133     t=   842822.7
Qu     209902 E=     -417.7471975433 steps=  355 RMS= 0.96545E-03 Markov E=    -424.3870133     t=   842823.7
Qu     209903 E=     -424.3869847196 steps=  316 RMS= 0.99179E-03 Markov E=    -424.3870133     t=   842824.5
Qu     209904 E=     -420.5093936726 steps=  425 RMS= 0.96034E-03 Markov E=    -424.3869847     t=   842825.9
Qu     209905 E=     -424.3869996487 steps=  290 RMS= 0.75569E-03 Markov E=    -424.3869847     t=   842826.6
Qu     209906 E=     -424.3870047419 steps=  265 RMS= 0.96049E-03 Markov E=    -424.3869996     t=   842827.3
Qu     209907 E=     -420.5094024814 steps=  394 RMS= 0.92050E-03 Markov E=    -424.3870047     t=   842828.5
Qu     209908 E=     -412.3406043438 steps=  398 RMS= 0.65758E-03 Markov E=    -424.3870047     t=   842829.7
Qu     209909 E=     -419.7720110055 steps=  305 RMS= 0.90977E-03 Markov E=    -424.3870047     t=   842830.5
Qu     209910 E=     -411.2603894397 steps=  435 RMS= 0.93704E-03 Markov E=    -424.3870047     t=   842832.0
Qu     209911 E=     -400.4059607181 steps=  518 RMS= 0.95290E-03 Markov E=    -424.3870047     t=   842833.8
Qu     209912 E=     -419.2045890799 steps=  311 RMS= 0.99519E-03 Markov E=    -424.3870047     t=   842834.6
Qu     209913 E=     -420.7883216011 steps=  279 RMS= 0.97487E-03 Markov E=    -424.3870047     t=   842835.4
Qu     209914 E=     -417.0257732172 steps=  429 RMS= 0.85001E-03 Markov E=    -424.3870047     t=   842836.7
Qu     209915 E=     -412.1740275612 steps=  463 RMS= 0.83016E-03 Markov E=    -424.3870047     t=   842838.2
Qu     209916 E=     -407.8767477950 steps=  417 RMS= 0.83217E-03 Markov E=    -424.3870047     t=   842839.5
Qu     209917 E=     -415.5750276223 steps=  523 RMS= 0.84717E-03 Markov E=    -424.3870047     t=   842841.3
Qu     209918 E=     -417.1775938054 steps=  521 RMS= 0.91537E-03 Markov E=    -424.3870047     t=   842843.2
Qu     209919 E=     -413.8354615956 steps=  594 RMS= 0.97829E-03 Markov E=    -424.3870047     t=   842845.4
Qu     209920 E=     -422.7500914953 steps=  316 RMS= 0.77085E-03 Markov E=    -424.3870047     t=   842846.2
Qu     209921 E=     -403.1982379072 steps=  471 RMS= 0.99391E-03 Markov E=    -424.3870047     t=   842847.8
Qu     209922 E=     -425.0140332515 steps=  242 RMS= 0.77692E-03 Markov E=    -424.3870047     t=   842848.3
Qu     209923 E=     -414.0461092086 steps=  412 RMS= 0.99912E-03 Markov E=    -425.0140333     t=   842849.6
Qu     209924 E=     -410.2094433502 steps=  387 RMS= 0.99599E-03 Markov E=    -425.0140333     t=   842850.7
Qu     209925 E=     -396.7479886589 steps=  799 RMS= 0.78502E-03 Markov E=    -425.0140333     t=   842854.1
Qu     209926 E=     -416.7965676853 steps=  320 RMS= 0.96582E-03 Markov E=    -425.0140333     t=   842855.0
Qu     209927 E=     -418.1786104742 steps=  367 RMS= 0.94096E-03 Markov E=    -425.0140333     t=   842856.0
Qu     209928 E=     -419.4791859844 steps=  347 RMS= 0.84618E-03 Markov E=    -425.0140333     t=   842857.0
Qu     209929 E=     -401.9727900803 steps=  390 RMS= 0.88824E-03 Markov E=    -425.0140333     t=   842858.2
Qu     209930 E=     -425.0140432663 steps=  265 RMS= 0.84465E-03 Markov E=    -425.0140333     t=   842858.8
Qu     209931 E=     -425.0140407514 steps=  361 RMS= 0.80834E-03 Markov E=    -425.0140433     t=   842859.9
Qu     209932 E=     -410.6010370290 steps=  479 RMS= 0.77247E-03 Markov E=    -425.0140408     t=   842861.5
Qu     209933 E=     -406.5048546427 steps=  442 RMS= 0.97286E-03 Markov E=    -425.0140408     t=   842862.9
Qu     209934 E=     -420.5094054123 steps=  498 RMS= 0.84285E-03 Markov E=    -425.0140408     t=   842864.6
Qu     209935 E=     -418.7029907302 steps=  495 RMS= 0.88160E-03 Markov E=    -420.5094054     t=   842866.3
Qu     209936 E=     -417.9954682951 steps=  411 RMS= 0.71700E-03 Markov E=    -418.7029907     t=   842867.5
Qu     209937 E=     -414.7501789422 steps=  377 RMS= 0.98547E-03 Markov E=    -417.9954683     t=   842868.6
Qu     209938 E=     -417.9954689736 steps=  388 RMS= 0.93890E-03 Markov E=    -417.9954683     t=   842869.8
Qu     209939 E=     -416.1534347587 steps=  348 RMS= 0.70089E-03 Markov E=    -417.9954690     t=   842870.8
Qu     209940 E=     -417.9954527352 steps=  330 RMS= 0.99278E-03 Markov E=    -417.9954690     t=   842871.7
Qu     209941 E=     -417.9954392406 steps=  316 RMS= 0.88694E-03 Markov E=    -417.9954527     t=   842872.6
Qu     209942 E=     -414.7501421928 steps=  444 RMS= 0.99425E-03 Markov E=    -417.9954392     t=   842874.0
Qu     209943 E=     -408.2165350220 steps=  549 RMS= 0.72729E-03 Markov E=    -417.9954392     t=   842876.0
Qu     209944 E=     -395.6133918592 steps=  417 RMS= 0.94919E-03 Markov E=    -417.9954392     t=   842877.2
Qu     209945 E=     -416.1534472445 steps=  348 RMS= 0.96646E-03 Markov E=    -417.9954392     t=   842878.2
Qu     209946 E=     -416.1551801027 steps=  456 RMS= 0.96262E-03 Markov E=    -416.1534472     t=   842879.7
Qu     209947 E=     -418.7591469569 steps=  395 RMS= 0.88804E-03 Markov E=    -416.1551801     t=   842880.9
Qu     209948 E=     -409.3673590529 steps=  842 RMS= 0.79767E-03 Markov E=    -418.7591470     t=   842884.4
Qu     209949 E=     -417.9954555061 steps=  379 RMS= 0.96619E-03 Markov E=    -418.7591470     t=   842885.5
Qu     209950 E=     -417.9954623032 steps=  320 RMS= 0.88373E-03 Markov E=    -417.9954555     t=   842886.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     209951 E=     -417.9970938800 steps=  461 RMS= 0.89021E-03 Markov E=    -417.9954623     t=   842887.9
Qu     209952 E=     -417.9954548460 steps=  382 RMS= 0.83087E-03 Markov E=    -417.9970939     t=   842889.0
Qu     209953 E=     -416.1534527111 steps=  332 RMS= 0.90489E-03 Markov E=    -417.9954548     t=   842889.9
Qu     209954 E=     -416.1416038815 steps=  344 RMS= 0.98661E-03 Markov E=    -417.9954548     t=   842890.9
Qu     209955 E=     -417.9874587824 steps=  439 RMS= 0.79219E-03 Markov E=    -417.9954548     t=   842892.3
Qu     209956 E=     -416.1627310826 steps=  442 RMS= 0.95587E-03 Markov E=    -417.9874588     t=   842893.7
Qu     209957 E=     -417.9954620925 steps=  453 RMS= 0.88453E-03 Markov E=    -417.9874588     t=   842895.2
Qu     209958 E=     -417.9954170854 steps=  348 RMS= 0.85369E-03 Markov E=    -417.9954621     t=   842896.2
Qu     209959 E=     3301.4146367983 steps=  821 RMS= 0.59493E-03 Markov E=    -417.9954171     t=   842899.7
Qu     209960 E=     -417.9954688922 steps=  435 RMS= 0.96327E-03 Markov E=    -417.9954171     t=   842901.1
Qu     209961 E=     -417.9954517996 steps=  315 RMS= 0.93822E-03 Markov E=    -417.9954689     t=   842901.9
Qu     209962 E=     -417.9954642660 steps=  306 RMS= 0.93799E-03 Markov E=    -417.9954518     t=   842902.8
Qu     209963 E=     -417.9954409602 steps=  311 RMS= 0.90702E-03 Markov E=    -417.9954643     t=   842903.6
Qu     209964 E=     -416.1534467693 steps=  320 RMS= 0.80522E-03 Markov E=    -417.9954410     t=   842904.5
Qu     209965 E=     -386.5612159484 steps=  555 RMS= 0.92472E-03 Markov E=    -417.9954410     t=   842906.5
Qu     209966 E=     -417.9954587997 steps=  348 RMS= 0.97176E-03 Markov E=    -417.9954410     t=   842907.5
Qu     209967 E=     -417.9954740119 steps=  338 RMS= 0.59528E-03 Markov E=    -417.9954588     t=   842908.5
Qu     209968 E=     -417.9954527694 steps=  317 RMS= 0.87814E-03 Markov E=    -417.9954740     t=   842909.3
Qu     209969 E=     -417.9954634826 steps=  672 RMS= 0.95055E-03 Markov E=    -417.9954528     t=   842912.1
Qu     209970 E=     -420.3549002307 steps=  359 RMS= 0.94159E-03 Markov E=    -417.9954635     t=   842913.1
Qu     209971 E=     -412.7883545253 steps=  580 RMS= 0.89334E-03 Markov E=    -420.3549002     t=   842915.3
Qu     209972 E=     -410.7720740521 steps=  395 RMS= 0.86493E-03 Markov E=    -420.3549002     t=   842916.5
Qu     209973 E=     -420.8805246436 steps=  364 RMS= 0.89739E-03 Markov E=    -420.3549002     t=   842917.5
Qu     209974 E=     -410.9829982916 steps=  421 RMS= 0.95357E-03 Markov E=    -420.8805246     t=   842918.8
Qu     209975 E=     -417.2616577505 steps=  485 RMS= 0.81050E-03 Markov E=    -420.8805246     t=   842920.4
Qu     209976 E=     -420.8805358691 steps=  400 RMS= 0.77432E-03 Markov E=    -420.8805246     t=   842921.7
Qu     209977 E=     -420.8805157065 steps=  384 RMS= 0.98597E-03 Markov E=    -420.8805359     t=   842922.8
Qu     209978 E=     -410.2642819821 steps=  419 RMS= 0.84958E-03 Markov E=    -420.8805157     t=   842924.1
Qu     209979 E=     -410.9829435570 steps=  388 RMS= 0.93906E-03 Markov E=    -420.8805157     t=   842925.2
Qu     209980 E=     -417.2691525351 steps=  717 RMS= 0.81492E-03 Markov E=    -420.8805157     t=   842928.0
Qu     209981 E=     2082.9715284400 steps=  661 RMS= 0.89411E-03 Markov E=    -420.8805157     t=   842930.6
Qu     209982 E=     -415.0381644448 steps=  407 RMS= 0.83364E-03 Markov E=    -420.8805157     t=   842931.9
Qu     209983 E=     -395.1869313712 steps=  633 RMS= 0.85109E-03 Markov E=    -420.8805157     t=   842934.3
Qu     209984 E=     -415.0380006410 steps=  368 RMS= 0.94580E-03 Markov E=    -420.8805157     t=   842935.3
Qu     209985 E=     -413.6863188471 steps=  483 RMS= 0.88731E-03 Markov E=    -420.8805157     t=   842936.9
Qu     209986 E=     -420.8805334290 steps=  389 RMS= 0.92556E-03 Markov E=    -420.8805157     t=   842938.1
Qu     209987 E=     -417.2616513415 steps=  424 RMS= 0.84007E-03 Markov E=    -420.8805334     t=   842939.4
Qu     209988 E=     -420.8805338658 steps=  413 RMS= 0.93379E-03 Markov E=    -420.8805334     t=   842940.7
Qu     209989 E=     2971.3008700242 steps=  739 RMS= 0.72559E-03 Markov E=    -420.8805339     t=   842943.8
Qu     209990 E=     -420.8805129669 steps=  322 RMS= 0.91122E-03 Markov E=    -420.8805339     t=   842944.7
Qu     209991 E=     -417.2616636067 steps=  449 RMS= 0.86790E-03 Markov E=    -420.8805130     t=   842946.1
Qu     209992 E=     -416.0817541377 steps=  489 RMS= 0.93774E-03 Markov E=    -420.8805130     t=   842947.7
Qu     209993 E=     -398.6847960236 steps=  593 RMS= 0.89411E-03 Markov E=    -420.8805130     t=   842949.9
Qu     209994 E=     -417.2616617215 steps=  421 RMS= 0.92580E-03 Markov E=    -420.8805130     t=   842951.2
Qu     209995 E=     -420.8805349468 steps=  452 RMS= 0.79726E-03 Markov E=    -420.8805130     t=   842952.7
Qu     209996 E=     -417.2616551165 steps=  409 RMS= 0.95869E-03 Markov E=    -420.8805349     t=   842953.9
Qu     209997 E=     -417.2616687842 steps=  573 RMS= 0.76678E-03 Markov E=    -417.2616551     t=   842956.0
Qu     209998 E=     -420.8805343860 steps=  401 RMS= 0.73421E-03 Markov E=    -417.2616688     t=   842957.3
Qu     209999 E=     -417.2616805538 steps=  457 RMS= 0.74141E-03 Markov E=    -420.8805344     t=   842958.7
Qu     210000 E=     -420.8805343022 steps=  359 RMS= 0.85277E-03 Markov E=    -420.8805344     t=   842959.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     210001 E=     -420.3549095118 steps=  347 RMS= 0.82829E-03 Markov E=    -420.8805343     t=   842960.8
Qu     210002 E=     -420.3548850064 steps=  300 RMS= 0.96620E-03 Markov E=    -420.3549095     t=   842961.6
Qu     210003 E=     -391.3924776994 steps=  472 RMS= 0.93158E-03 Markov E=    -420.3548850     t=   842963.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210004  did not converge
Qu     210004 E=   557857.7495201774 steps= 5288 RMS= 0.89353E-02 Markov E=    -420.3548850     t=   842992.1
Qu     210005 E=     -420.3549037152 steps=  348 RMS= 0.86546E-03 Markov E=    -420.3548850     t=   842993.0
Qu     210006 E=     -410.9111502391 steps=  325 RMS= 0.97498E-03 Markov E=    -420.3549037     t=   842993.9
Qu     210007 E=     -418.1628006392 steps=  447 RMS= 0.91470E-03 Markov E=    -420.3549037     t=   842995.4
Qu     210008 E=     -420.8805274343 steps=  457 RMS= 0.90301E-03 Markov E=    -418.1628006     t=   842996.8
Qu     210009 E=     -400.9996268789 steps=  556 RMS= 0.90557E-03 Markov E=    -420.8805274     t=   842998.8
Qu     210010 E=     3265.8941027455 steps=  696 RMS= 0.67753E-03 Markov E=    -420.8805274     t=   843001.5
Qu     210011 E=     -420.8805191465 steps=  374 RMS= 0.99347E-03 Markov E=    -420.8805274     t=   843002.6
Qu     210012 E=     -417.2616667132 steps=  359 RMS= 0.78754E-03 Markov E=    -420.8805191     t=   843003.6
Qu     210013 E=     -420.8805091750 steps=  304 RMS= 0.97578E-03 Markov E=    -420.8805191     t=   843004.5
Qu     210014 E=     -420.8805339820 steps=  306 RMS= 0.73510E-03 Markov E=    -420.8805092     t=   843005.3
Qu     210015 E=     -396.3815322636 steps=  628 RMS= 0.87221E-03 Markov E=    -420.8805340     t=   843007.6
Qu     210016 E=     -420.8805325765 steps=  349 RMS= 0.92778E-03 Markov E=    -420.8805340     t=   843008.6
Qu     210017 E=     -391.1219276629 steps=  670 RMS= 0.97952E-03 Markov E=    -420.8805326     t=   843011.1
Qu     210018 E=     2085.1794299589 steps=  783 RMS= 0.81535E-03 Markov E=    -420.8805326     t=   843014.2
Qu     210019 E=     -408.1972503220 steps=  468 RMS= 0.96674E-03 Markov E=    -420.8805326     t=   843015.7
Qu     210020 E=     -420.8805354057 steps=  620 RMS= 0.97232E-03 Markov E=    -420.8805326     t=   843018.1
Qu     210021 E=     2095.3568168509 steps=  496 RMS= 0.95080E-03 Markov E=    -420.8805354     t=   843019.7
Qu     210022 E=     -407.1682732731 steps=  498 RMS= 0.98810E-03 Markov E=    -420.8805354     t=   843021.4
Qu     210023 E=     -417.2616748001 steps=  428 RMS= 0.77019E-03 Markov E=    -420.8805354     t=   843022.7
Qu     210024 E=     -410.9829611413 steps=  330 RMS= 0.91377E-03 Markov E=    -420.8805354     t=   843023.6
Qu     210025 E=     -420.8804849025 steps=  360 RMS= 0.98942E-03 Markov E=    -420.8805354     t=   843024.6
Qu     210026 E=     -412.4572781201 steps=  400 RMS= 0.90007E-03 Markov E=    -420.8804849     t=   843025.8
Qu     210027 E=     -407.1682362924 steps=  583 RMS= 0.99053E-03 Markov E=    -420.8804849     t=   843028.0
Qu     210028 E=     -398.7178646085 steps=  669 RMS= 0.83337E-03 Markov E=    -420.8804849     t=   843030.5
Qu     210029 E=     -420.8805239487 steps=  355 RMS= 0.97309E-03 Markov E=    -420.8804849     t=   843031.6
Qu     210030 E=     -419.8176011788 steps=  517 RMS= 0.96434E-03 Markov E=    -420.8805239     t=   843033.4
Qu     210031 E=     -410.0174263738 steps=  612 RMS= 0.75564E-03 Markov E=    -419.8176012     t=   843035.7
Qu     210032 E=     -419.8175955746 steps=  336 RMS= 0.69239E-03 Markov E=    -419.8176012     t=   843036.7
Qu     210033 E=     -417.2781653108 steps=  363 RMS= 0.90974E-03 Markov E=    -419.8175956     t=   843037.7
Qu     210034 E=     -417.5806161798 steps=  413 RMS= 0.98295E-03 Markov E=    -419.8175956     t=   843039.0
Qu     210035 E=     -419.8175829256 steps=  322 RMS= 0.90190E-03 Markov E=    -419.8175956     t=   843039.9
Qu     210036 E=     -417.5806145562 steps=  480 RMS= 0.98694E-03 Markov E=    -419.8175829     t=   843041.5
Qu     210037 E=     -417.7509659242 steps=  425 RMS= 0.90553E-03 Markov E=    -419.8175829     t=   843042.8
Qu     210038 E=     -419.8175822557 steps=  309 RMS= 0.85077E-03 Markov E=    -419.8175829     t=   843043.6
Qu     210039 E=     -419.8175896405 steps=  310 RMS= 0.94931E-03 Markov E=    -419.8175823     t=   843044.5
Qu     210040 E=     -408.2868907403 steps=  524 RMS= 0.94088E-03 Markov E=    -419.8175896     t=   843046.3
Qu     210041 E=     -417.5806101183 steps=  428 RMS= 0.88609E-03 Markov E=    -419.8175896     t=   843047.6
Qu     210042 E=     -413.5114418873 steps=  454 RMS= 0.99999E-03 Markov E=    -417.5806101     t=   843049.1
Qu     210043 E=     -401.4637931403 steps=  635 RMS= 0.87182E-03 Markov E=    -417.5806101     t=   843051.5
Qu     210044 E=     2098.4741051981 steps=  620 RMS= 0.73953E-03 Markov E=    -417.5806101     t=   843053.8
Qu     210045 E=     -417.2781439569 steps=  388 RMS= 0.83561E-03 Markov E=    -417.5806101     t=   843055.0
Qu     210046 E=     -417.2781543812 steps=  340 RMS= 0.98822E-03 Markov E=    -417.2781440     t=   843055.9
Qu     210047 E=     -417.2781625546 steps=  384 RMS= 0.86618E-03 Markov E=    -417.2781544     t=   843057.1
Qu     210048 E=     -416.6116372109 steps=  362 RMS= 0.95434E-03 Markov E=    -417.2781626     t=   843058.1
Qu     210049 E=     -418.1435305052 steps=  613 RMS= 0.98037E-03 Markov E=    -417.2781626     t=   843060.4
Qu     210050 E=     -418.1628070348 steps=  366 RMS= 0.65316E-03 Markov E=    -418.1435305     t=   843061.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     210051 E=     -420.8805728438 steps=  488 RMS= 0.97012E-03 Markov E=    -418.1628070     t=   843063.1
Qu     210052 E=     -417.2616662168 steps=  325 RMS= 0.95219E-03 Markov E=    -420.8805728     t=   843064.0
Qu     210053 E=     -416.0817145839 steps=  383 RMS= 0.97276E-03 Markov E=    -420.8805728     t=   843065.2
Qu     210054 E=     -398.1773493249 steps=  611 RMS= 0.92140E-03 Markov E=    -420.8805728     t=   843067.4
Qu     210055 E=     -420.8805225937 steps=  348 RMS= 0.93304E-03 Markov E=    -420.8805728     t=   843068.4
Qu     210056 E=     -409.4817858028 steps=  710 RMS= 0.87818E-03 Markov E=    -420.8805226     t=   843071.3
Qu     210057 E=     -416.0817354535 steps=  449 RMS= 0.90301E-03 Markov E=    -420.8805226     t=   843072.8
Qu     210058 E=     -412.1410045437 steps=  407 RMS= 0.99153E-03 Markov E=    -420.8805226     t=   843074.0
Qu     210059 E=     -416.0817396832 steps= 1155 RMS= 0.85616E-03 Markov E=    -420.8805226     t=   843079.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210060  did not converge
Qu     210060 E=  1032250.9136116980 steps= 7711 RMS= 0.32014E-01 Markov E=    -420.8805226     t=   843121.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210061  did not converge
Qu     210061 E=   557868.3717440474 steps= 4628 RMS= 0.21233E-01 Markov E=    -420.8805226     t=   843146.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210062  did not converge
Qu     210062 E=   710165.0015427693 steps= 8508 RMS= 0.14569E-01 Markov E=    -420.8805226     t=   843193.2
Qu     210063 E=     -399.2152048367 steps=  488 RMS= 0.96396E-03 Markov E=    -420.8805226     t=   843194.8
Qu     210064 E=     -420.3549181958 steps=  358 RMS= 0.92804E-03 Markov E=    -420.8805226     t=   843195.8
Qu     210065 E=     -398.1913846807 steps=  417 RMS= 0.95403E-03 Markov E=    -420.3549182     t=   843197.1
Qu     210066 E=     -420.3549115887 steps=  329 RMS= 0.87884E-03 Markov E=    -420.3549182     t=   843198.0
newres> Moving current best minimum to position      4 in the AVOID list E=    -425.9963985    
newres> Energy has not improved since step   205065 - perturbing
newres> Reseeding via a short high temperature MD run
Qu     210067 E=     -370.3677372024 steps=  460 RMS= 0.84015E-03 Markov E=    -375.8763367     t=   843201.1
Qu     210068 E=     -375.8763325108 steps=  348 RMS= 0.97866E-03 Markov E=    -375.8763367     t=   843202.1
Qu     210069 E=     -375.8763548957 steps=  311 RMS= 0.86657E-03 Markov E=    -375.8763325     t=   843203.0
Qu     210070 E=     -368.4509170826 steps=  501 RMS= 0.99499E-03 Markov E=    -375.8763549     t=   843204.7
Qu     210071 E=     -363.5893527024 steps=  531 RMS= 0.95103E-03 Markov E=    -375.8763549     t=   843206.6
Qu     210072 E=     -372.8851214926 steps=  410 RMS= 0.96262E-03 Markov E=    -375.8763549     t=   843207.8
Qu     210073 E=     -359.7246186078 steps=  636 RMS= 0.97470E-03 Markov E=    -375.8763549     t=   843210.3
Qu     210074 E=     3008.6664698112 steps=  804 RMS= 0.78982E-03 Markov E=    -375.8763549     t=   843213.7
Qu     210075 E=     -372.8751706210 steps=  516 RMS= 0.72526E-03 Markov E=    -375.8763549     t=   843215.5
Qu     210076 E=     -372.9206728843 steps=  526 RMS= 0.98071E-03 Markov E=    -372.8751706     t=   843217.3
Qu     210077 E=     -342.9957848815 steps=  764 RMS= 0.93839E-03 Markov E=    -372.9206729     t=   843220.3
Qu     210078 E=     -369.3170958177 steps=  523 RMS= 0.95999E-03 Markov E=    -372.9206729     t=   843222.2
Qu     210079 E=     -372.8751521447 steps=  297 RMS= 0.92765E-03 Markov E=    -372.9206729     t=   843222.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210080  did not converge
Qu     210080 E=     -367.1870807888 steps=  966 RMS= 0.85356     Markov E=    -372.8751521     t=   843227.3
Qu     210081 E=     3010.3413846908 steps=  859 RMS= 0.97671E-03 Markov E=    -372.8751521     t=   843230.9
Qu     210082 E=     -376.2458218712 steps=  371 RMS= 0.97995E-03 Markov E=    -372.8751521     t=   843232.0
Qu     210083 E=     -372.8751704941 steps=  653 RMS= 0.96606E-03 Markov E=    -376.2458219     t=   843234.5
Qu     210084 E=     -362.7179470427 steps=  488 RMS= 0.91921E-03 Markov E=    -376.2458219     t=   843236.1
Qu     210085 E=     -376.2458301174 steps=  365 RMS= 0.72991E-03 Markov E=    -376.2458219     t=   843237.1
Qu     210086 E=     -376.2458212436 steps=  302 RMS= 0.93422E-03 Markov E=    -376.2458301     t=   843237.9
Qu     210087 E=     -376.2458294347 steps=  546 RMS= 0.98675E-03 Markov E=    -376.2458212     t=   843239.9
Qu     210088 E=     -376.2458082284 steps=  303 RMS= 0.93868E-03 Markov E=    -376.2458294     t=   843240.7
Qu     210089 E=     -365.4411052697 steps=  345 RMS= 0.92052E-03 Markov E=    -376.2458082     t=   843241.7
Qu     210090 E=     -355.6935313255 steps=  483 RMS= 0.97937E-03 Markov E=    -376.2458082     t=   843243.3
Qu     210091 E=     -376.2458656183 steps=  621 RMS= 0.98110E-03 Markov E=    -376.2458082     t=   843245.6
Qu     210092 E=     -376.2458315110 steps=  357 RMS= 0.91117E-03 Markov E=    -376.2458656     t=   843246.7
Qu     210093 E=     -376.2458380220 steps=  387 RMS= 0.81326E-03 Markov E=    -376.2458315     t=   843247.8
Qu     210094 E=     -376.2458314220 steps=  355 RMS= 0.91016E-03 Markov E=    -376.2458380     t=   843248.8
Qu     210095 E=     -376.2458214236 steps=  344 RMS= 0.96834E-03 Markov E=    -376.2458314     t=   843249.8
Qu     210096 E=     -376.2458184783 steps=  336 RMS= 0.94204E-03 Markov E=    -376.2458214     t=   843250.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210097  did not converge
Qu     210097 E=   557972.9581622604 steps= 8783 RMS= 0.36758E-01 Markov E=    -376.2458185     t=   843298.6
Qu     210098 E=     -372.8751719410 steps=  661 RMS= 0.85976E-03 Markov E=    -376.2458185     t=   843301.2
Qu     210099 E=     -376.2458245813 steps=  474 RMS= 0.98260E-03 Markov E=    -376.2458185     t=   843302.8
Qu     210100 E=     -376.2458345639 steps=  458 RMS= 0.98226E-03 Markov E=    -376.2458246     t=   843304.3
Acceptance ratio for previous     50 steps=  0.5429  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     210101 E=   147544.2161607778 steps= 4300 RMS= 0.83757E-03 Markov E=    -376.2458346     t=   843327.0
Qu     210102 E=     -376.2458318444 steps=  379 RMS= 0.87402E-03 Markov E=    -376.2458346     t=   843328.1
Qu     210103 E=     -369.3171018374 steps=  591 RMS= 0.97295E-03 Markov E=    -376.2458318     t=   843330.3
Qu     210104 E=     -375.8763574677 steps=  345 RMS= 0.98817E-03 Markov E=    -376.2458318     t=   843331.3
Qu     210105 E=     -367.1724699176 steps=  495 RMS= 0.98190E-03 Markov E=    -375.8763575     t=   843333.0
Qu     210106 E=     -372.8462463336 steps=  841 RMS= 0.68135E-03 Markov E=    -375.8763575     t=   843336.6
Qu     210107 E=     -368.4509210092 steps=  592 RMS= 0.68111E-03 Markov E=    -375.8763575     t=   843338.8
Qu     210108 E=     3345.9493815185 steps=  780 RMS= 0.85789E-03 Markov E=    -375.8763575     t=   843342.0
Qu     210109 E=     -350.4997353627 steps=  544 RMS= 0.84635E-03 Markov E=    -375.8763575     t=   843343.9
Qu     210110 E=     -369.3431688049 steps=  599 RMS= 0.84014E-03 Markov E=    -375.8763575     t=   843346.2
Qu     210111 E=     -372.8751623840 steps=  375 RMS= 0.99985E-03 Markov E=    -375.8763575     t=   843347.3
Qu     210112 E=     -365.8881261521 steps=  469 RMS= 0.98357E-03 Markov E=    -375.8763575     t=   843348.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210113  did not converge
Qu     210113 E=  1032292.2160248010 steps= 6832 RMS= 0.11984     Markov E=    -375.8763575     t=   843386.4
Qu     210114 E=     -374.0083828669 steps=  341 RMS= 0.96837E-03 Markov E=    -375.8763575     t=   843387.3
Qu     210115 E=     -373.4468595192 steps=  320 RMS= 0.80298E-03 Markov E=    -374.0083829     t=   843388.2
Qu     210116 E=     -374.0084062031 steps=  677 RMS= 0.57188E-03 Markov E=    -373.4468595     t=   843390.9
Qu     210117 E=     -358.3489344213 steps=  607 RMS= 0.93884E-03 Markov E=    -374.0084062     t=   843393.2
Qu     210118 E=     -359.4075238885 steps= 1306 RMS= 0.85984E-03 Markov E=    -374.0084062     t=   843399.3
Qu     210119 E=     -374.0084013593 steps=  699 RMS= 0.87947E-03 Markov E=    -374.0084062     t=   843402.2
Qu     210120 E=     -368.4508955711 steps=  595 RMS= 0.90726E-03 Markov E=    -374.0084014     t=   843404.4
Qu     210121 E=     -359.6307109106 steps=  602 RMS= 0.87716E-03 Markov E=    -374.0084014     t=   843406.7
Qu     210122 E=     -364.4836125929 steps=  708 RMS= 0.84950E-03 Markov E=    -374.0084014     t=   843409.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210123  did not converge
Qu     210123 E=     -349.8364365869 steps=  985 RMS= 0.40093E-02 Markov E=    -374.0084014     t=   843414.1
Qu     210124 E=     -368.4511352130 steps=  805 RMS= 0.98698E-03 Markov E=    -374.0084014     t=   843417.5
Qu     210125 E=     -371.0674693054 steps= 1847 RMS= 0.82118E-03 Markov E=    -374.0084014     t=   843426.5
Qu     210126 E=     -363.0621924069 steps=  659 RMS= 0.97035E-03 Markov E=    -374.0084014     t=   843429.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210127  did not converge
Qu     210127 E=  1032288.3224876590 steps= 6508 RMS= 0.56017E-01 Markov E=    -374.0084014     t=   843464.8
Qu     210128 E=     -365.0523604026 steps=  400 RMS= 0.93158E-03 Markov E=    -374.0084014     t=   843466.0
Qu     210129 E=     -374.6585403049 steps=  498 RMS= 0.89227E-03 Markov E=    -374.0084014     t=   843467.7
Qu     210130 E=     -370.9340619059 steps=  989 RMS= 0.92075E-03 Markov E=    -374.6585403     t=   843472.1
Qu     210131 E=     3328.4953379368 steps=  657 RMS= 0.88013E-03 Markov E=    -374.6585403     t=   843474.7
Qu     210132 E=     -374.5471621208 steps=  695 RMS= 0.98420E-03 Markov E=    -374.6585403     t=   843477.4
Qu     210133 E=     -368.4381458261 steps=  522 RMS= 0.93903E-03 Markov E=    -374.5471621     t=   843479.2
Qu     210134 E=     -355.1087010829 steps= 1370 RMS= 0.93956E-03 Markov E=    -374.5471621     t=   843485.6
Qu     210135 E=     -372.2072924532 steps=  823 RMS= 0.89091E-03 Markov E=    -374.5471621     t=   843489.1
Qu     210136 E=     -361.8018587516 steps=  617 RMS= 0.95225E-03 Markov E=    -374.5471621     t=   843491.4
Qu     210137 E=     -374.6708298961 steps=  350 RMS= 0.93687E-03 Markov E=    -374.5471621     t=   843492.4
Qu     210138 E=     -369.0295820208 steps=  641 RMS= 0.96850E-03 Markov E=    -374.6708299     t=   843494.8
Qu     210139 E=     -366.8783839486 steps=  381 RMS= 0.92428E-03 Markov E=    -374.6708299     t=   843495.9
Qu     210140 E=     -370.9297636271 steps=  746 RMS= 0.95072E-03 Markov E=    -374.6708299     t=   843498.9
Qu     210141 E=     -371.1174661579 steps=  448 RMS= 0.98135E-03 Markov E=    -374.6708299     t=   843500.3
Qu     210142 E=     -362.4233086675 steps=  488 RMS= 0.85325E-03 Markov E=    -374.6708299     t=   843502.0
Qu     210143 E=     -365.3742112741 steps=  418 RMS= 0.77644E-03 Markov E=    -374.6708299     t=   843503.2
Qu     210144 E=     -361.8018912544 steps=  720 RMS= 0.85707E-03 Markov E=    -374.6708299     t=   843506.1
Qu     210145 E=     -370.8357556670 steps=  693 RMS= 0.99495E-03 Markov E=    -374.6708299     t=   843508.8
Qu     210146 E=     -367.4348196857 steps=  605 RMS= 0.74135E-03 Markov E=    -374.6708299     t=   843511.1
Qu     210147 E=     -373.9591806748 steps=  473 RMS= 0.97483E-03 Markov E=    -374.6708299     t=   843512.6
Qu     210148 E=     -351.3953908370 steps=  643 RMS= 0.78715E-03 Markov E=    -373.9591807     t=   843515.0
Qu     210149 E=     -373.9591648934 steps=  439 RMS= 0.92216E-03 Markov E=    -373.9591807     t=   843516.4
Qu     210150 E=     -355.0953300769 steps=  709 RMS= 0.85448E-03 Markov E=    -373.9591649     t=   843519.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     210151 E=     -372.2504869484 steps=  436 RMS= 0.98977E-03 Markov E=    -373.9591649     t=   843520.5
Qu     210152 E=     -360.0243195362 steps=  633 RMS= 0.91983E-03 Markov E=    -373.9591649     t=   843522.9
Qu     210153 E=     -362.9052912436 steps=  375 RMS= 0.84938E-03 Markov E=    -373.9591649     t=   843524.0
Qu     210154 E=     3015.0457492967 steps=  793 RMS= 0.95226E-03 Markov E=    -373.9591649     t=   843527.3
Qu     210155 E=     -374.2251041391 steps=  391 RMS= 0.74707E-03 Markov E=    -373.9591649     t=   843528.5
Qu     210156 E=     -349.0439745863 steps=  559 RMS= 0.98030E-03 Markov E=    -374.2251041     t=   843530.5
Qu     210157 E=     -367.4510939891 steps=  407 RMS= 0.87265E-03 Markov E=    -374.2251041     t=   843531.8
Qu     210158 E=     -369.1724795520 steps=  700 RMS= 0.99645E-03 Markov E=    -374.2251041     t=   843534.6
Qu     210159 E=     -372.3939065075 steps=  427 RMS= 0.82815E-03 Markov E=    -374.2251041     t=   843536.0
Qu     210160 E=     -366.3257317599 steps=  488 RMS= 0.90873E-03 Markov E=    -374.2251041     t=   843537.6
Qu     210161 E=     -371.6707139218 steps=  424 RMS= 0.64538E-03 Markov E=    -374.2251041     t=   843538.9
Qu     210162 E=     -370.2651834185 steps=  421 RMS= 0.98078E-03 Markov E=    -374.2251041     t=   843540.2
Qu     210163 E=     -360.0243323317 steps=  726 RMS= 0.97652E-03 Markov E=    -374.2251041     t=   843543.1
Qu     210164 E=     -374.2608760121 steps= 1022 RMS= 0.96399E-03 Markov E=    -374.2251041     t=   843547.7
Qu     210165 E=     -352.9922439193 steps=  478 RMS= 0.94144E-03 Markov E=    -374.2608760     t=   843549.2
Qu     210166 E=     -374.2608517780 steps=  383 RMS= 0.92681E-03 Markov E=    -374.2608760     t=   843550.4
Qu     210167 E=     -374.2608441850 steps=  491 RMS= 0.96382E-03 Markov E=    -374.2608518     t=   843552.0
Qu     210168 E=     -362.6514245511 steps=  492 RMS= 0.81516E-03 Markov E=    -374.2608442     t=   843553.7
Qu     210169 E=     -372.1592828324 steps=  716 RMS= 0.88028E-03 Markov E=    -374.2608442     t=   843556.6
Qu     210170 E=     -372.1592954411 steps=  413 RMS= 0.95314E-03 Markov E=    -372.1592828     t=   843557.9
Qu     210171 E=     -372.8850835887 steps=  457 RMS= 0.95060E-03 Markov E=    -372.1592954     t=   843559.4
Qu     210172 E=     -367.8534430321 steps=  633 RMS= 0.85964E-03 Markov E=    -372.8850836     t=   843561.8
Qu     210173 E=     -374.6074735557 steps=  572 RMS= 0.89020E-03 Markov E=    -372.8850836     t=   843563.9
Qu     210174 E=     -374.6074885738 steps=  494 RMS= 0.88391E-03 Markov E=    -374.6074736     t=   843565.6
Qu     210175 E=     -367.6928335634 steps=  403 RMS= 0.98594E-03 Markov E=    -374.6074886     t=   843566.8
Qu     210176 E=     -369.0264700627 steps=  804 RMS= 0.69689E-03 Markov E=    -374.6074886     t=   843570.1
Qu     210177 E=     -372.8851958478 steps=  786 RMS= 0.90738E-03 Markov E=    -374.6074886     t=   843573.5
Qu     210178 E=     -368.0015363516 steps=  550 RMS= 0.85206E-03 Markov E=    -374.6074886     t=   843575.4
Qu     210179 E=     -366.2373963818 steps=  548 RMS= 0.92070E-03 Markov E=    -374.6074886     t=   843577.4
Qu     210180 E=     -370.7837916335 steps=  478 RMS= 0.86099E-03 Markov E=    -374.6074886     t=   843579.0
WARNING - Quench  210181  did not converge
Qu     210181 E=  1027464.4018320650 steps=10000 RMS= 0.15506     Markov E=    -374.6074886     t=   843633.8
Qu     210182 E=     -373.8070247668 steps=  537 RMS= 0.95926E-03 Markov E=    -374.6074886     t=   843635.8
Qu     210183 E=     -359.4612159659 steps=  787 RMS= 0.95771E-03 Markov E=    -374.6074886     t=   843639.0
Qu     210184 E=     -372.1593143633 steps=  513 RMS= 0.79112E-03 Markov E=    -374.6074886     t=   843640.8
Qu     210185 E=     -372.1593098129 steps=  351 RMS= 0.62895E-03 Markov E=    -372.1593144     t=   843641.8
Qu     210186 E=     -372.1964283112 steps=  473 RMS= 0.85370E-03 Markov E=    -372.1593098     t=   843643.4
Qu     210187 E=     -372.1964494062 steps=  331 RMS= 0.98921E-03 Markov E=    -372.1964283     t=   843644.3
Qu     210188 E=     -363.8705924582 steps=  579 RMS= 0.95446E-03 Markov E=    -372.1964494     t=   843646.4
Qu     210189 E=     -372.1964287864 steps=  436 RMS= 0.60014E-03 Markov E=    -372.1964494     t=   843647.8
Qu     210190 E=     -353.9935985837 steps=  468 RMS= 0.98598E-03 Markov E=    -372.1964288     t=   843649.3
Qu     210191 E=     -371.0206814542 steps=  481 RMS= 0.83323E-03 Markov E=    -372.1964288     t=   843650.9
Qu     210192 E=     -372.9023453153 steps=  713 RMS= 0.75715E-03 Markov E=    -371.0206815     t=   843653.8
Qu     210193 E=     2999.0989782418 steps=  888 RMS= 0.83193E-03 Markov E=    -372.9023453     t=   843657.6
Qu     210194 E=     -370.5260787099 steps=  580 RMS= 0.82824E-03 Markov E=    -372.9023453     t=   843659.7
Qu     210195 E=     -372.9023728300 steps=  452 RMS= 0.98058E-03 Markov E=    -372.9023453     t=   843661.2
Qu     210196 E=     2143.3397079137 steps=  645 RMS= 0.88438E-03 Markov E=    -372.9023728     t=   843663.7
Qu     210197 E=     -372.9023803954 steps=  494 RMS= 0.92455E-03 Markov E=    -372.9023728     t=   843665.4
Qu     210198 E=     -371.0206812787 steps=  872 RMS= 0.86925E-03 Markov E=    -372.9023804     t=   843669.1
Qu     210199 E=     -372.9023784404 steps=  502 RMS= 0.76001E-03 Markov E=    -372.9023804     t=   843670.8
Qu     210200 E=     -371.2266737643 steps=  405 RMS= 0.95965E-03 Markov E=    -372.9023784     t=   843672.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     210201 E=     -372.9023424632 steps=  325 RMS= 0.77388E-03 Markov E=    -372.9023784     t=   843673.0
Qu     210202 E=     -372.9023861815 steps=  386 RMS= 0.62585E-03 Markov E=    -372.9023425     t=   843674.1
Qu     210203 E=     -371.0206735189 steps=  451 RMS= 0.95100E-03 Markov E=    -372.9023862     t=   843675.6
Qu     210204 E=     -372.9023705358 steps=  354 RMS= 0.89350E-03 Markov E=    -372.9023862     t=   843676.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210205  did not converge
Qu     210205 E=   414353.6480946717 steps= 7320 RMS= 0.49026E-02 Markov E=    -372.9023705     t=   843716.5
Qu     210206 E=     -372.1593025753 steps=  406 RMS= 0.97295E-03 Markov E=    -372.9023705     t=   843717.7
Qu     210207 E=     -371.0299433435 steps=  717 RMS= 0.66579E-03 Markov E=    -372.9023705     t=   843720.6
Qu     210208 E=     -355.1843105673 steps=  928 RMS= 0.99801E-03 Markov E=    -371.0299433     t=   843724.6
Qu     210209 E=     -374.2608640042 steps=  415 RMS= 0.85262E-03 Markov E=    -371.0299433     t=   843725.9
Qu     210210 E=     -374.2608431382 steps=  314 RMS= 0.97934E-03 Markov E=    -374.2608640     t=   843726.7
Qu     210211 E=     -343.7042844731 steps=  712 RMS= 0.82936E-03 Markov E=    -374.2608431     t=   843729.4
Qu     210212 E=     -355.5808862689 steps=  482 RMS= 0.81121E-03 Markov E=    -374.2608431     t=   843731.0
Qu     210213 E=     -355.3022728209 steps=  479 RMS= 0.93222E-03 Markov E=    -374.2608431     t=   843732.5
Qu     210214 E=     -376.7349376764 steps=  425 RMS= 0.94782E-03 Markov E=    -374.2608431     t=   843733.8
Qu     210215 E=     -367.5601569092 steps=  503 RMS= 0.92355E-03 Markov E=    -376.7349377     t=   843735.5
Qu     210216 E=     -367.2006254958 steps=  453 RMS= 0.94426E-03 Markov E=    -376.7349377     t=   843737.0
Qu     210217 E=     -374.2608725067 steps=  404 RMS= 0.94311E-03 Markov E=    -376.7349377     t=   843738.2
Qu     210218 E=     -374.6074899336 steps=  436 RMS= 0.95364E-03 Markov E=    -374.2608725     t=   843739.6
Qu     210219 E=     -370.7838130087 steps=  586 RMS= 0.89090E-03 Markov E=    -374.6074899     t=   843741.8
Qu     210220 E=     -366.2374821432 steps=  402 RMS= 0.88972E-03 Markov E=    -374.6074899     t=   843743.0
Qu     210221 E=     -369.2207620544 steps=  439 RMS= 0.95391E-03 Markov E=    -374.6074899     t=   843744.4
Qu     210222 E=     -369.2207970098 steps=  483 RMS= 0.87716E-03 Markov E=    -374.6074899     t=   843746.0
Qu     210223 E=     -374.6074869939 steps=  504 RMS= 0.87311E-03 Markov E=    -374.6074899     t=   843747.7
Qu     210224 E=     -368.6474567394 steps=  463 RMS= 0.95158E-03 Markov E=    -374.6074870     t=   843749.2
Qu     210225 E=     3342.5466283181 steps=  744 RMS= 0.95333E-03 Markov E=    -368.6474567     t=   843752.2
Qu     210226 E=     -365.4269599442 steps=  533 RMS= 0.97466E-03 Markov E=    -368.6474567     t=   843754.0
Qu     210227 E=     -360.3882985227 steps=  565 RMS= 0.93642E-03 Markov E=    -368.6474567     t=   843756.1
Qu     210228 E=     2129.9762125022 steps=  499 RMS= 0.98526E-03 Markov E=    -368.6474567     t=   843757.7
Qu     210229 E=     -361.3411691549 steps=  618 RMS= 0.78050E-03 Markov E=    -368.6474567     t=   843760.0
Qu     210230 E=     -365.4269639248 steps=  553 RMS= 0.92767E-03 Markov E=    -368.6474567     t=   843762.0
Qu     210231 E=     -367.2005143445 steps=  381 RMS= 0.83844E-03 Markov E=    -368.6474567     t=   843763.1
Qu     210232 E=     -365.4269686294 steps=  505 RMS= 0.95585E-03 Markov E=    -367.2005143     t=   843764.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210233  did not converge
Qu     210233 E=   555611.6410842076 steps= 7924 RMS= 0.10111E-01 Markov E=    -367.2005143     t=   843807.3
Qu     210234 E=     -365.7476347070 steps=  486 RMS= 0.72913E-03 Markov E=    -367.2005143     t=   843808.9
Qu     210235 E=     -365.7475821018 steps=  441 RMS= 0.91044E-03 Markov E=    -365.7476347     t=   843810.3
Qu     210236 E=     2112.1216686272 steps=  505 RMS= 0.91409E-03 Markov E=    -365.7475821     t=   843812.0
Qu     210237 E=     -364.2819210569 steps=  701 RMS= 0.98849E-03 Markov E=    -365.7475821     t=   843814.8
Qu     210238 E=     -354.0890158506 steps=  611 RMS= 0.85909E-03 Markov E=    -364.2819211     t=   843817.0
Qu     210239 E=     -364.2818879713 steps=  381 RMS= 0.89246E-03 Markov E=    -364.2819211     t=   843818.1
Qu     210240 E=     -364.2819272569 steps=  459 RMS= 0.98339E-03 Markov E=    -364.2818880     t=   843819.6
Qu     210241 E=     -364.2819457140 steps=  702 RMS= 0.75063E-03 Markov E=    -364.2819273     t=   843822.5
Qu     210242 E=     -364.2851054637 steps=  690 RMS= 0.98671E-03 Markov E=    -364.2819457     t=   843825.2
Qu     210243 E=     -359.6032261977 steps=  458 RMS= 0.98119E-03 Markov E=    -364.2851055     t=   843826.7
Qu     210244 E=     -364.2819353806 steps=  443 RMS= 0.65916E-03 Markov E=    -364.2851055     t=   843828.1
Qu     210245 E=     -359.8479163128 steps= 1140 RMS= 0.69346E-03 Markov E=    -364.2819354     t=   843833.1
Qu     210246 E=     -358.9394794862 steps=  539 RMS= 0.94070E-03 Markov E=    -364.2819354     t=   843835.1
Qu     210247 E=     -364.2819381471 steps=  623 RMS= 0.87281E-03 Markov E=    -364.2819354     t=   843837.5
Qu     210248 E=     -358.2443942980 steps=  501 RMS= 0.69304E-03 Markov E=    -364.2819381     t=   843839.2
Qu     210249 E=     -364.2899986499 steps=  717 RMS= 0.83287E-03 Markov E=    -364.2819381     t=   843842.1
Qu     210250 E=     -364.2819470213 steps=  569 RMS= 0.96108E-03 Markov E=    -364.2899986     t=   843844.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     210251 E=     -347.9111206598 steps=  638 RMS= 0.92880E-03 Markov E=    -364.2819470     t=   843846.5
Qu     210252 E=     -364.2819460672 steps=  529 RMS= 0.67457E-03 Markov E=    -364.2819470     t=   843848.4
Qu     210253 E=     -357.3155058103 steps=  779 RMS= 0.53060E-03 Markov E=    -364.2819461     t=   843851.5
Qu     210254 E=     -364.2818974602 steps=  438 RMS= 0.98395E-03 Markov E=    -364.2819461     t=   843852.9
Qu     210255 E=     -360.9960622391 steps=  844 RMS= 0.91546E-03 Markov E=    -364.2818975     t=   843856.5
Qu     210256 E=     -359.9672953244 steps=  869 RMS= 0.93291E-03 Markov E=    -364.2818975     t=   843860.3
Qu     210257 E=     -356.9100278713 steps=  463 RMS= 0.95939E-03 Markov E=    -364.2818975     t=   843861.8
WARNING - Quench  210258  did not converge
Qu     210258 E=   996506.2121323048 steps=10000 RMS=  2.9683     Markov E=    -364.2818975     t=   843916.8
Qu     210259 E=     -364.2819468199 steps=  566 RMS= 0.99782E-03 Markov E=    -364.2818975     t=   843918.9
Qu     210260 E=     -359.9672247417 steps=  429 RMS= 0.78597E-03 Markov E=    -364.2819468     t=   843920.2
Qu     210261 E=     -364.2819204225 steps=  782 RMS= 0.63190E-03 Markov E=    -364.2819468     t=   843923.4
Qu     210262 E=     -359.9672689228 steps=  591 RMS= 0.68486E-03 Markov E=    -364.2819204     t=   843925.6
Qu     210263 E=     -365.2841578059 steps=  690 RMS= 0.71093E-03 Markov E=    -364.2819204     t=   843928.3
Qu     210264 E=     -365.2841819912 steps=  449 RMS= 0.89609E-03 Markov E=    -365.2841578     t=   843929.7
Qu     210265 E=     3342.0329222950 steps=  725 RMS= 0.94970E-03 Markov E=    -365.2841820     t=   843932.6
Qu     210266 E=     -364.2856354335 steps=  731 RMS= 0.88994E-03 Markov E=    -365.2841820     t=   843935.5
Qu     210267 E=     -347.8678974472 steps=  660 RMS= 0.95228E-03 Markov E=    -364.2856354     t=   843938.1
Qu     210268 E=     -359.5959791429 steps=  749 RMS= 0.98682E-03 Markov E=    -364.2856354     t=   843941.1
Qu     210269 E=     -356.5887698630 steps=  773 RMS= 0.85597E-03 Markov E=    -364.2856354     t=   843944.3
Qu     210270 E=     -364.2909689440 steps=  730 RMS= 0.56606E-03 Markov E=    -364.2856354     t=   843947.2
Qu     210271 E=     -364.2819041692 steps=  560 RMS= 0.87834E-03 Markov E=    -364.2909689     t=   843949.3
Qu     210272 E=     -357.5372407366 steps=  569 RMS= 0.99344E-03 Markov E=    -364.2819042     t=   843951.3
Qu     210273 E=     -364.2818325329 steps=  803 RMS= 0.98264E-03 Markov E=    -364.2819042     t=   843954.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210274  did not converge
Qu     210274 E=     -358.9976598100 steps=  984 RMS= 0.13133E-01 Markov E=    -364.2818325     t=   843959.1
Qu     210275 E=     -364.2902864204 steps=  669 RMS= 0.85606E-03 Markov E=    -364.2818325     t=   843961.7
Qu     210276 E=     -364.2818960039 steps=  603 RMS= 0.87478E-03 Markov E=    -364.2902864     t=   843964.0
Qu     210277 E=     -364.2819483690 steps=  900 RMS= 0.78262E-03 Markov E=    -364.2818960     t=   843967.9
Qu     210278 E=     -364.2818964283 steps=  552 RMS= 0.95702E-03 Markov E=    -364.2819484     t=   843969.9
Qu     210279 E=     -361.0522944051 steps=  724 RMS= 0.93268E-03 Markov E=    -364.2818964     t=   843972.8
Qu     210280 E=     -364.2875879298 steps=  783 RMS= 0.73356E-03 Markov E=    -364.2818964     t=   843976.0
Qu     210281 E=     -359.2507061997 steps=  551 RMS= 0.99952E-03 Markov E=    -364.2875879     t=   843977.9
Qu     210282 E=     -352.3222888761 steps=  611 RMS= 0.91996E-03 Markov E=    -364.2875879     t=   843980.2
Qu     210283 E=     -364.2819005815 steps=  458 RMS= 0.87736E-03 Markov E=    -364.2875879     t=   843981.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210284  did not converge
Qu     210284 E=     -348.5914387633 steps=  989 RMS= 0.43124E+06 Markov E=    -364.2819006     t=   843986.0
Qu     210285 E=     -347.2616604892 steps=  693 RMS= 0.88304E-03 Markov E=    -364.2819006     t=   843988.7
Qu     210286 E=     -352.0547652903 steps=  429 RMS= 0.88084E-03 Markov E=    -364.2819006     t=   843990.0
Qu     210287 E=     -364.2819129391 steps=  445 RMS= 0.80537E-03 Markov E=    -364.2819006     t=   843991.4
Qu     210288 E=     -351.4495240610 steps=  553 RMS= 0.78544E-03 Markov E=    -364.2819129     t=   843993.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210289  did not converge
Qu     210289 E=     -347.8224548055 steps=  992 RMS= 0.17262E-01 Markov E=    -364.2819129     t=   843997.7
Qu     210290 E=     -364.2819322496 steps=  516 RMS= 0.93487E-03 Markov E=    -364.2819129     t=   843999.5
Qu     210291 E=     -360.8891362243 steps=  745 RMS= 0.90822E-03 Markov E=    -364.2819322     t=   844002.4
Qu     210292 E=     -364.2919816754 steps=  504 RMS= 0.97271E-03 Markov E=    -364.2819322     t=   844004.1
Qu     210293 E=     -364.2819192130 steps=  432 RMS= 0.73755E-03 Markov E=    -364.2919817     t=   844005.5
Qu     210294 E=     -364.2819283840 steps=  495 RMS= 0.98314E-03 Markov E=    -364.2819192     t=   844007.1
Qu     210295 E=     -359.9113721797 steps=  823 RMS= 0.77362E-03 Markov E=    -364.2819284     t=   844010.6
Qu     210296 E=     -364.2817650686 steps=  416 RMS= 0.96138E-03 Markov E=    -364.2819284     t=   844011.8
Qu     210297 E=     -360.1713750359 steps=  790 RMS= 0.90790E-03 Markov E=    -364.2817651     t=   844015.1
Qu     210298 E=     -364.2819274249 steps=  489 RMS= 0.93787E-03 Markov E=    -364.2817651     t=   844016.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210299  did not converge
Qu     210299 E=     -351.3835166607 steps=  992 RMS= 0.87573E-02 Markov E=    -364.2819274     t=   844020.9
Qu     210300 E=     -364.2819053527 steps=  454 RMS= 0.83112E-03 Markov E=    -364.2819274     t=   844022.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     210301 E=     -364.2819396664 steps=  490 RMS= 0.94136E-03 Markov E=    -364.2819054     t=   844024.1
Qu     210302 E=     -360.5146500836 steps=  793 RMS= 0.70615E-03 Markov E=    -364.2819397     t=   844027.4
Qu     210303 E=     -364.2851424408 steps=  551 RMS= 0.97452E-03 Markov E=    -364.2819397     t=   844029.3
Qu     210304 E=     -364.2819861543 steps=  618 RMS= 0.82861E-03 Markov E=    -364.2851424     t=   844031.6
Qu     210305 E=     -364.2819462306 steps=  476 RMS= 0.99898E-03 Markov E=    -364.2819862     t=   844033.2
Qu     210306 E=     -364.2819353923 steps=  486 RMS= 0.96859E-03 Markov E=    -364.2819462     t=   844034.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210307  did not converge
Qu     210307 E=  1010531.8236936320 steps= 7416 RMS= 0.36267E-01 Markov E=    -364.2819354     t=   844075.3
Qu     210308 E=     -364.2851553704 steps=  508 RMS= 0.95697E-03 Markov E=    -364.2819354     t=   844077.0
Qu     210309 E=     -364.2819213460 steps=  455 RMS= 0.98623E-03 Markov E=    -364.2851554     t=   844078.5
Qu     210310 E=     -364.2819388260 steps=  583 RMS= 0.89468E-03 Markov E=    -364.2819213     t=   844080.7
Qu     210311 E=     -360.5362731113 steps=  811 RMS= 0.72992E-03 Markov E=    -364.2819388     t=   844084.0
Qu     210312 E=     -364.2818996444 steps=  409 RMS= 0.83459E-03 Markov E=    -364.2819388     t=   844085.2
Qu     210313 E=     -359.0002700358 steps=  750 RMS= 0.64505E-03 Markov E=    -364.2818996     t=   844088.3
Qu     210314 E=     -359.9942921036 steps=  535 RMS= 0.96014E-03 Markov E=    -364.2818996     t=   844090.2
Qu     210315 E=     -364.2819401789 steps=  845 RMS= 0.74877E-03 Markov E=    -364.2818996     t=   844093.8
Qu     210316 E=     -358.7155270774 steps=  712 RMS= 0.58600E-03 Markov E=    -364.2819402     t=   844096.5
Qu     210317 E=     -364.2819465354 steps=  593 RMS= 0.79034E-03 Markov E=    -364.2819402     t=   844098.7
Qu     210318 E=     -356.8694407974 steps= 1037 RMS= 0.85533E-03 Markov E=    -364.2819465     t=   844103.3
Qu     210319 E=     -339.6643255477 steps=  925 RMS= 0.83705E-03 Markov E=    -364.2819465     t=   844107.0
Qu     210320 E=     -364.2819317580 steps=  385 RMS= 0.80838E-03 Markov E=    -364.2819465     t=   844108.1
Qu     210321 E=     -364.2818402650 steps=  493 RMS= 0.88935E-03 Markov E=    -364.2819318     t=   844109.8
Qu     210322 E=     2139.2793153627 steps=  738 RMS= 0.54536E-03 Markov E=    -364.2818403     t=   844112.8
Qu     210323 E=     -355.9519620433 steps=  572 RMS= 0.96463E-03 Markov E=    -364.2818403     t=   844114.8
Qu     210324 E=     -353.9564694560 steps=  526 RMS= 0.87913E-03 Markov E=    -364.2818403     t=   844116.6
Qu     210325 E=     -364.2939350136 steps=  696 RMS= 0.93474E-03 Markov E=    -364.2818403     t=   844119.4
Qu     210326 E=     -364.1507653208 steps=  754 RMS= 0.56673E-03 Markov E=    -364.2939350     t=   844122.4
Qu     210327 E=     -364.2819398993 steps=  564 RMS= 0.80635E-03 Markov E=    -364.1507653     t=   844124.5
Qu     210328 E=     3011.6872769576 steps=  756 RMS= 0.82503E-03 Markov E=    -364.2819399     t=   844127.5
Qu     210329 E=     -347.9900543577 steps=  678 RMS= 0.58205E-03 Markov E=    -364.2819399     t=   844130.2
Qu     210330 E=     -360.0306830082 steps=  752 RMS= 0.93495E-03 Markov E=    -364.2819399     t=   844133.2
Qu     210331 E=     -364.2819445418 steps=  655 RMS= 0.86334E-03 Markov E=    -364.2819399     t=   844135.7
Qu     210332 E=     -364.2819415925 steps=  695 RMS= 0.90432E-03 Markov E=    -364.2819445     t=   844138.5
Qu     210333 E=     -364.2819394840 steps=  482 RMS= 0.95152E-03 Markov E=    -364.2819416     t=   844140.1
Qu     210334 E=     -341.8253717970 steps=  843 RMS= 0.92096E-03 Markov E=    -364.2819395     t=   844143.5
Qu     210335 E=     -365.2841856235 steps=  529 RMS= 0.99863E-03 Markov E=    -364.2819395     t=   844145.4
Qu     210336 E=     -346.3544607098 steps=  619 RMS= 0.75673E-03 Markov E=    -365.2841856     t=   844147.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210337  did not converge
Qu     210337 E=   413711.1935453262 steps= 7845 RMS= 0.43790E-02 Markov E=    -365.2841856     t=   844191.1
Qu     210338 E=     -365.2841786920 steps=  440 RMS= 0.96267E-03 Markov E=    -365.2841856     t=   844192.4
Qu     210339 E=     -365.2841860968 steps=  573 RMS= 0.97360E-03 Markov E=    -365.2841787     t=   844194.5
Qu     210340 E=     -365.2841887491 steps=  457 RMS= 0.88557E-03 Markov E=    -365.2841861     t=   844196.0
Qu     210341 E=     -358.3299887983 steps=  932 RMS= 0.66726E-03 Markov E=    -365.2841887     t=   844199.9
Qu     210342 E=     -355.1135758016 steps=  650 RMS= 0.94347E-03 Markov E=    -365.2841887     t=   844202.3
Qu     210343 E=     -361.1493694307 steps=  466 RMS= 0.94750E-03 Markov E=    -365.2841887     t=   844203.8
Qu     210344 E=     -365.2841559150 steps=  442 RMS= 0.98148E-03 Markov E=    -365.2841887     t=   844205.2
Qu     210345 E=     -365.2852977959 steps=  473 RMS= 0.99344E-03 Markov E=    -365.2841559     t=   844206.7
Qu     210346 E=     -343.4992478069 steps=  770 RMS= 0.95482E-03 Markov E=    -365.2852978     t=   844209.6
Qu     210347 E=     -360.9076955800 steps=  435 RMS= 0.59601E-03 Markov E=    -365.2852978     t=   844211.0
Qu     210348 E=     -352.6107505890 steps=  678 RMS= 0.96241E-03 Markov E=    -365.2852978     t=   844213.5
Qu     210349 E=     -360.9423491326 steps=  718 RMS= 0.97608E-03 Markov E=    -365.2852978     t=   844216.3
Qu     210350 E=     -365.2853141562 steps=  493 RMS= 0.97043E-03 Markov E=    -365.2852978     t=   844218.0
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
WARNING - Quench  210351  did not converge
Qu     210351 E=   919964.2184442140 steps=10000 RMS=  5.3101     Markov E=    -365.2853142     t=   844271.6
WARNING - Quench  210352  did not converge
Qu     210352 E=  1435388.4622557530 steps=10000 RMS=  4.0249     Markov E=    -365.2853142     t=   844325.4
Qu     210353 E=     -360.9960014765 steps=  635 RMS= 0.97091E-03 Markov E=    -365.2853142     t=   844327.8
Qu     210354 E=     -365.2841959808 steps=  613 RMS= 0.98909E-03 Markov E=    -365.2853142     t=   844330.1
Qu     210355 E=     -359.7323722472 steps=  455 RMS= 0.89214E-03 Markov E=    -365.2841960     t=   844331.5
Qu     210356 E=     -365.2841940731 steps=  540 RMS= 0.96139E-03 Markov E=    -365.2841960     t=   844333.4
Qu     210357 E=     -365.2841749993 steps=  419 RMS= 0.87767E-03 Markov E=    -365.2841941     t=   844334.7
Qu     210358 E=     -357.5778622133 steps=  520 RMS= 0.97424E-03 Markov E=    -365.2841750     t=   844336.5
Qu     210359 E=     -365.2841582333 steps=  386 RMS= 0.96470E-03 Markov E=    -365.2841750     t=   844337.6
Qu     210360 E=     -357.9232186969 steps=  824 RMS= 0.75814E-03 Markov E=    -365.2841582     t=   844341.0
Qu     210361 E=     -360.9161272247 steps=  683 RMS= 0.86609E-03 Markov E=    -365.2841582     t=   844343.6
Qu     210362 E=     -356.9959862802 steps=  832 RMS= 0.97467E-03 Markov E=    -365.2841582     t=   844347.1
Qu     210363 E=     -359.7877368955 steps=  650 RMS= 0.95021E-03 Markov E=    -365.2841582     t=   844349.6
Qu     210364 E=     -360.9161786185 steps=  763 RMS= 0.47204E-03 Markov E=    -365.2841582     t=   844352.6
Qu     210365 E=     -365.2841636451 steps=  630 RMS= 0.93191E-03 Markov E=    -365.2841582     t=   844355.0
Qu     210366 E=     -358.3730501169 steps=  493 RMS= 0.89403E-03 Markov E=    -365.2841636     t=   844356.6
Qu     210367 E=     -365.2884591608 steps=  670 RMS= 0.87421E-03 Markov E=    -365.2841636     t=   844359.2
Qu     210368 E=     -365.2841661579 steps=  445 RMS= 0.95588E-03 Markov E=    -365.2884592     t=   844360.6
Qu     210369 E=     -353.8944331879 steps= 1018 RMS= 0.93485E-03 Markov E=    -365.2841662     t=   844365.0
Qu     210370 E=     -365.2841766395 steps=  406 RMS= 0.97342E-03 Markov E=    -365.2841662     t=   844366.2
Qu     210371 E=     -365.2841134904 steps=  417 RMS= 0.92292E-03 Markov E=    -365.2841766     t=   844367.4
Qu     210372 E=     -365.2841953758 steps=  499 RMS= 0.54657E-03 Markov E=    -365.2841135     t=   844369.1
Qu     210373 E=     -356.8281127269 steps=  494 RMS= 0.99932E-03 Markov E=    -365.2841954     t=   844370.8
Qu     210374 E=     -361.4673339649 steps=  651 RMS= 0.81073E-03 Markov E=    -365.2841954     t=   844373.3
Qu     210375 E=     -365.2841098956 steps=  472 RMS= 0.90607E-03 Markov E=    -365.2841954     t=   844374.8
Qu     210376 E=     -365.2841483392 steps=  428 RMS= 0.94709E-03 Markov E=    -365.2841099     t=   844376.2
Qu     210377 E=     -365.2841871013 steps=  609 RMS= 0.96484E-03 Markov E=    -365.2841483     t=   844378.5
Qu     210378 E=     -365.2841738258 steps=  634 RMS= 0.99915E-03 Markov E=    -365.2841871     t=   844380.9
Qu     210379 E=     -357.9228310273 steps=  778 RMS= 0.78835E-03 Markov E=    -365.2841738     t=   844384.0
Qu     210380 E=     -351.1872798562 steps=  796 RMS= 0.83556E-03 Markov E=    -365.2841738     t=   844387.2
Qu     210381 E=     -365.2841430231 steps=  396 RMS= 0.93677E-03 Markov E=    -365.2841738     t=   844388.4
Qu     210382 E=     -351.7585333646 steps=  890 RMS= 0.95893E-03 Markov E=    -365.2841430     t=   844392.0
Qu     210383 E=     -363.0460102114 steps=  752 RMS= 0.95029E-03 Markov E=    -365.2841430     t=   844395.1
Qu     210384 E=     -361.2950144753 steps=  725 RMS= 0.71551E-03 Markov E=    -365.2841430     t=   844397.9
Qu     210385 E=     -365.2841779891 steps=  449 RMS= 0.90546E-03 Markov E=    -365.2841430     t=   844399.3
Qu     210386 E=     -357.9014057462 steps=  683 RMS= 0.99527E-03 Markov E=    -365.2841780     t=   844401.9
Qu     210387 E=     -365.2910251251 steps=  671 RMS= 0.83773E-03 Markov E=    -365.2841780     t=   844404.5
Qu     210388 E=     -365.2908011481 steps=  684 RMS= 0.89656E-03 Markov E=    -365.2910251     t=   844407.1
Qu     210389 E=     -346.3247167555 steps=  759 RMS= 0.98793E-03 Markov E=    -365.2908011     t=   844410.1
Qu     210390 E=     -365.2841983949 steps=  540 RMS= 0.97228E-03 Markov E=    -365.2908011     t=   844412.0
Qu     210391 E=     -361.4494871571 steps=  794 RMS= 0.41127E-03 Markov E=    -365.2841984     t=   844415.3
Qu     210392 E=     -365.2840095610 steps=  521 RMS= 0.98793E-03 Markov E=    -365.2841984     t=   844417.1
Qu     210393 E=     -354.7086335940 steps=  582 RMS= 0.85788E-03 Markov E=    -365.2840096     t=   844419.2
Qu     210394 E=     -363.0421493572 steps=  456 RMS= 0.65203E-03 Markov E=    -365.2840096     t=   844420.6
Qu     210395 E=     -361.2223078955 steps=  686 RMS= 0.85036E-03 Markov E=    -363.0421494     t=   844423.3
Qu     210396 E=     3343.4384792062 steps=  583 RMS= 0.98914E-03 Markov E=    -363.0421494     t=   844425.4
Qu     210397 E=     -363.0421948980 steps=  471 RMS= 0.79499E-03 Markov E=    -363.0421494     t=   844427.0
Qu     210398 E=     -329.3013663943 steps=  668 RMS= 0.91623E-03 Markov E=    -363.0421949     t=   844429.5
Qu     210399 E=     3011.0606286657 steps=  914 RMS= 0.60517E-03 Markov E=    -363.0421949     t=   844433.3
Qu     210400 E=     -363.7035904194 steps=  703 RMS= 0.75028E-03 Markov E=    -363.0421949     t=   844436.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     210401 E=     -355.4492492717 steps=  594 RMS= 0.78863E-03 Markov E=    -363.7035904     t=   844438.4
Qu     210402 E=     -358.6897226662 steps=  507 RMS= 0.93975E-03 Markov E=    -363.7035904     t=   844440.1
Qu     210403 E=     -368.4786469610 steps=  397 RMS= 0.99016E-03 Markov E=    -363.7035904     t=   844441.3
Qu     210404 E=     -364.5790711298 steps=  416 RMS= 0.91746E-03 Markov E=    -368.4786470     t=   844442.5
Qu     210405 E=     -351.1016014275 steps=  655 RMS= 0.89660E-03 Markov E=    -364.5790711     t=   844445.0
Qu     210406 E=     -363.3699250679 steps=  536 RMS= 0.99177E-03 Markov E=    -364.5790711     t=   844446.9
Qu     210407 E=     -358.0229844446 steps=  486 RMS= 0.93170E-03 Markov E=    -363.3699251     t=   844448.5
Qu     210408 E=     -356.8231191522 steps=  465 RMS= 0.97207E-03 Markov E=    -363.3699251     t=   844450.0
Qu     210409 E=     -363.3632575631 steps=  766 RMS= 0.83239E-03 Markov E=    -363.3699251     t=   844453.1
Qu     210410 E=     -345.9594268075 steps=  603 RMS= 0.97251E-03 Markov E=    -363.3632576     t=   844455.3
Qu     210411 E=     -377.0849966184 steps=  391 RMS= 0.81606E-03 Markov E=    -363.3632576     t=   844456.4
Qu     210412 E=     -369.2881757588 steps=  451 RMS= 0.95457E-03 Markov E=    -377.0849966     t=   844457.8
Qu     210413 E=     -355.7305568140 steps=  729 RMS= 0.90174E-03 Markov E=    -377.0849966     t=   844460.7
Qu     210414 E=     -378.0014186416 steps=  565 RMS= 0.98838E-03 Markov E=    -377.0849966     t=   844462.8
Qu     210415 E=     -365.3250019103 steps=  435 RMS= 0.68823E-03 Markov E=    -378.0014186     t=   844464.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210416  did not converge
Qu     210416 E=     -348.6781486695 steps=  991 RMS= 0.11775E-01 Markov E=    -378.0014186     t=   844468.5
Qu     210417 E=     -378.0014072089 steps=  364 RMS= 0.94279E-03 Markov E=    -378.0014186     t=   844469.5
Qu     210418 E=     -346.8785174072 steps=  728 RMS= 0.93697E-03 Markov E=    -378.0014072     t=   844472.3
Qu     210419 E=     -365.8164262548 steps=  732 RMS= 0.55956E-03 Markov E=    -378.0014072     t=   844475.2
Qu     210420 E=     -367.2517061019 steps=  468 RMS= 0.90178E-03 Markov E=    -378.0014072     t=   844476.7
WARNING - Quench  210421  did not converge
Qu     210421 E=  1068837.4946242830 steps=10000 RMS= 0.46998     Markov E=    -378.0014072     t=   844531.1
Qu     210422 E=     -366.7683476811 steps=  897 RMS= 0.94074E-03 Markov E=    -378.0014072     t=   844534.8
Qu     210423 E=     -365.8213391857 steps=  841 RMS= 0.72026E-03 Markov E=    -378.0014072     t=   844538.3
Qu     210424 E=     -378.0014158498 steps=  466 RMS= 0.91866E-03 Markov E=    -378.0014072     t=   844539.8
Qu     210425 E=     -371.7885343593 steps=  696 RMS= 0.72350E-03 Markov E=    -378.0014158     t=   844542.5
Qu     210426 E=     -376.0844535503 steps=  462 RMS= 0.71349E-03 Markov E=    -378.0014158     t=   844544.0
Qu     210427 E=     -367.2517260892 steps=  486 RMS= 0.96364E-03 Markov E=    -378.0014158     t=   844545.7
Qu     210428 E=     -355.5309598568 steps=  625 RMS= 0.98529E-03 Markov E=    -378.0014158     t=   844548.0
Qu     210429 E=     -367.2517367758 steps=  451 RMS= 0.73728E-03 Markov E=    -378.0014158     t=   844549.4
Qu     210430 E=     -348.3849963872 steps=  986 RMS= 0.99349E-03 Markov E=    -378.0014158     t=   844553.5
Qu     210431 E=     -360.4218962373 steps=  659 RMS= 0.77362E-03 Markov E=    -378.0014158     t=   844556.1
Qu     210432 E=     -367.2517352725 steps=  626 RMS= 0.79690E-03 Markov E=    -378.0014158     t=   844558.4
Qu     210433 E=     -343.6552472342 steps=  798 RMS= 0.76143E-03 Markov E=    -378.0014158     t=   844561.7
Qu     210434 E=     -366.5908367167 steps=  797 RMS= 0.96961E-03 Markov E=    -378.0014158     t=   844564.9
Qu     210435 E=     -367.2517089193 steps=  619 RMS= 0.80021E-03 Markov E=    -378.0014158     t=   844567.2
Qu     210436 E=     -367.2604165413 steps=  653 RMS= 0.91693E-03 Markov E=    -378.0014158     t=   844569.7
Qu     210437 E=     -360.1159036139 steps=  883 RMS= 0.93901E-03 Markov E=    -378.0014158     t=   844573.4
Qu     210438 E=     -367.2516581176 steps=  801 RMS= 0.74736E-03 Markov E=    -378.0014158     t=   844576.7
WARNING - Quench  210439  did not converge
Qu     210439 E=   947693.2143274983 steps=10000 RMS=  2.4406     Markov E=    -378.0014158     t=   844631.4
Qu     210440 E=     -352.7352170952 steps=  875 RMS= 0.97088E-03 Markov E=    -378.0014158     t=   844635.1
Qu     210441 E=     -348.6037483430 steps=  591 RMS= 0.97970E-03 Markov E=    -378.0014158     t=   844637.3
Qu     210442 E=     -364.2724547716 steps=  861 RMS= 0.78660E-03 Markov E=    -378.0014158     t=   844640.8
Qu     210443 E=     -367.2516570977 steps=  726 RMS= 0.70347E-03 Markov E=    -378.0014158     t=   844643.8
Qu     210444 E=     -376.1289659305 steps=  416 RMS= 0.77257E-03 Markov E=    -378.0014158     t=   844645.0
WARNING - Quench  210445  did not converge
Qu     210445 E=  1006250.6132798350 steps=10000 RMS=  3.5062     Markov E=    -376.1289659     t=   844699.3
Qu     210446 E=     -340.8864069980 steps=  703 RMS= 0.96272E-03 Markov E=    -376.1289659     t=   844702.1
Qu     210447 E=     -368.4787005239 steps=  558 RMS= 0.84785E-03 Markov E=    -376.1289659     t=   844704.1
Qu     210448 E=     -368.1143304394 steps=  709 RMS= 0.75717E-03 Markov E=    -376.1289659     t=   844706.9
Qu     210449 E=     -376.1289608161 steps=  345 RMS= 0.81461E-03 Markov E=    -376.1289659     t=   844707.8
Qu     210450 E=     -352.2435861563 steps=  760 RMS= 0.97851E-03 Markov E=    -376.1289608     t=   844710.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     210451 E=     -357.6148546084 steps=  629 RMS= 0.87596E-03 Markov E=    -376.1289608     t=   844713.1
Qu     210452 E=     -351.1014620109 steps=  477 RMS= 0.78510E-03 Markov E=    -376.1289608     t=   844714.7
Qu     210453 E=     -365.2167986376 steps=  421 RMS= 0.99322E-03 Markov E=    -376.1289608     t=   844716.0
Qu     210454 E=     -377.8526770423 steps=  340 RMS= 0.97811E-03 Markov E=    -376.1289608     t=   844716.9
Qu     210455 E=     -368.4786867830 steps=  583 RMS= 0.96055E-03 Markov E=    -377.8526770     t=   844719.1
Qu     210456 E=     -337.2403592767 steps=  378 RMS= 0.85365E-03 Markov E=    -377.8526770     t=   844720.2
Qu     210457 E=     -363.0749914906 steps=  645 RMS= 0.79228E-03 Markov E=    -377.8526770     t=   844722.6
Qu     210458 E=     -367.0303534487 steps=  904 RMS= 0.80936E-03 Markov E=    -377.8526770     t=   844726.5
Qu     210459 E=     2121.5974595324 steps=  604 RMS= 0.78660E-03 Markov E=    -377.8526770     t=   844728.7
Qu     210460 E=     -367.7266788071 steps=  631 RMS= 0.97676E-03 Markov E=    -377.8526770     t=   844731.1
Qu     210461 E=     -377.8526864899 steps=  450 RMS= 0.78433E-03 Markov E=    -377.8526770     t=   844732.5
Qu     210462 E=     3335.7311829181 steps=  649 RMS= 0.95875E-03 Markov E=    -377.8526865     t=   844735.0
Qu     210463 E=     -377.8526828563 steps=  366 RMS= 0.77631E-03 Markov E=    -377.8526865     t=   844736.1
Qu     210464 E=     -356.9048446532 steps=  518 RMS= 0.96117E-03 Markov E=    -377.8526829     t=   844737.8
Qu     210465 E=     -368.4876735429 steps=  822 RMS= 0.70433E-03 Markov E=    -377.8526829     t=   844741.3
Qu     210466 E=     -359.0508332861 steps=  855 RMS= 0.72055E-03 Markov E=    -377.8526829     t=   844744.8
Qu     210467 E=     -361.4257499374 steps=  629 RMS= 0.95002E-03 Markov E=    -377.8526829     t=   844747.2
Qu     210468 E=     -362.0951801434 steps=  412 RMS= 0.74024E-03 Markov E=    -377.8526829     t=   844748.4
Qu     210469 E=     -363.6827591206 steps=  523 RMS= 0.91644E-03 Markov E=    -377.8526829     t=   844750.3
Qu     210470 E=     -377.8101007678 steps=  344 RMS= 0.98313E-03 Markov E=    -377.8526829     t=   844751.2
WARNING - Quench  210471  did not converge
Qu     210471 E=  1027463.8347816180 steps=10000 RMS= 0.22212     Markov E=    -377.8101008     t=   844806.3
Qu     210472 E=     -376.1289258934 steps=  368 RMS= 0.87397E-03 Markov E=    -377.8101008     t=   844807.3
Qu     210473 E=     -368.4786537448 steps=  665 RMS= 0.78230E-03 Markov E=    -377.8101008     t=   844809.9
Qu     210474 E=     -345.7941068637 steps=  645 RMS= 0.84546E-03 Markov E=    -377.8101008     t=   844812.3
Qu     210475 E=     -368.4786912988 steps=  499 RMS= 0.78605E-03 Markov E=    -377.8101008     t=   844814.0
Qu     210476 E=     -371.7820486154 steps=  577 RMS= 0.96083E-03 Markov E=    -377.8101008     t=   844816.1
Qu     210477 E=     -368.4786934829 steps=  513 RMS= 0.99605E-03 Markov E=    -377.8101008     t=   844817.9
Qu     210478 E=     -345.5486017826 steps=  732 RMS= 0.62340E-03 Markov E=    -377.8101008     t=   844820.8
Qu     210479 E=     -353.2195046828 steps=  870 RMS= 0.88171E-03 Markov E=    -377.8101008     t=   844824.5
WARNING - Quench  210480  did not converge
Qu     210480 E=   940280.8570953279 steps=10000 RMS=  1.4219     Markov E=    -377.8101008     t=   844879.3
Qu     210481 E=     -352.4031314229 steps=  775 RMS= 0.99651E-03 Markov E=    -377.8101008     t=   844882.5
Qu     210482 E=     -368.4786911491 steps=  485 RMS= 0.88814E-03 Markov E=    -377.8101008     t=   844884.1
Qu     210483 E=     -355.7544556293 steps=  737 RMS= 0.94267E-03 Markov E=    -377.8101008     t=   844887.0
Qu     210484 E=     -351.0516558125 steps=  622 RMS= 0.89481E-03 Markov E=    -377.8101008     t=   844889.2
Qu     210485 E=     -344.5558307678 steps=  602 RMS= 0.98506E-03 Markov E=    -377.8101008     t=   844891.4
Qu     210486 E=     -365.2168105323 steps=  557 RMS= 0.96116E-03 Markov E=    -377.8101008     t=   844893.4
Qu     210487 E=     -351.0886155658 steps=  677 RMS= 0.98634E-03 Markov E=    -377.8101008     t=   844896.1
Qu     210488 E=     -356.9165260448 steps=  652 RMS= 0.93507E-03 Markov E=    -377.8101008     t=   844898.6
Qu     210489 E=     -368.4786944204 steps=  445 RMS= 0.77830E-03 Markov E=    -377.8101008     t=   844900.0
Qu     210490 E=     -363.9318394503 steps=  799 RMS= 0.94509E-03 Markov E=    -377.8101008     t=   844903.3
Qu     210491 E=     -377.8101014414 steps=  349 RMS= 0.90034E-03 Markov E=    -377.8101008     t=   844904.3
Qu     210492 E=     -372.3009399941 steps=  687 RMS= 0.91065E-03 Markov E=    -377.8101014     t=   844907.0
Qu     210493 E=     -376.3127594004 steps=  396 RMS= 0.99950E-03 Markov E=    -377.8101014     t=   844908.2
Qu     210494 E=     -372.1455876805 steps=  378 RMS= 0.82364E-03 Markov E=    -376.3127594     t=   844909.3
Qu     210495 E=     -373.2426092187 steps=  431 RMS= 0.82918E-03 Markov E=    -376.3127594     t=   844910.6
Qu     210496 E=     -365.6391669986 steps=  422 RMS= 0.90770E-03 Markov E=    -376.3127594     t=   844911.9
Qu     210497 E=     -353.5944713146 steps=  548 RMS= 0.93580E-03 Markov E=    -376.3127594     t=   844913.8
Qu     210498 E=     -376.3127486127 steps=  353 RMS= 0.91674E-03 Markov E=    -376.3127594     t=   844914.8
Qu     210499 E=     -355.3862616787 steps=  938 RMS= 0.79727E-03 Markov E=    -376.3127486     t=   844918.8
Qu     210500 E=     -366.5638466128 steps=  491 RMS= 0.64524E-03 Markov E=    -376.3127486     t=   844920.4
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     210501 E=     -376.3127501047 steps=  346 RMS= 0.97584E-03 Markov E=    -376.3127486     t=   844921.4
Qu     210502 E=     -366.5638263913 steps=  534 RMS= 0.96148E-03 Markov E=    -376.3127501     t=   844923.3
Qu     210503 E=     -374.3321986828 steps=  426 RMS= 0.95184E-03 Markov E=    -376.3127501     t=   844924.6
Qu     210504 E=     -354.7424153726 steps=  717 RMS= 0.85467E-03 Markov E=    -376.3127501     t=   844927.4
Qu     210505 E=     -359.7381225966 steps=  760 RMS= 0.76057E-03 Markov E=    -376.3127501     t=   844930.4
Qu     210506 E=     -374.3322007222 steps=  432 RMS= 0.85144E-03 Markov E=    -376.3127501     t=   844931.7
Qu     210507 E=     -363.7035821217 steps=  769 RMS= 0.91404E-03 Markov E=    -376.3127501     t=   844934.9
Qu     210508 E=     -371.0778551177 steps=  378 RMS= 0.71046E-03 Markov E=    -376.3127501     t=   844936.0
Qu     210509 E=     -376.3127480512 steps=  338 RMS= 0.96491E-03 Markov E=    -376.3127501     t=   844936.9
Qu     210510 E=     -354.3493315332 steps=  687 RMS= 0.85640E-03 Markov E=    -376.3127481     t=   844939.6
Qu     210511 E=     -368.4828279041 steps=  473 RMS= 0.70428E-03 Markov E=    -376.3127481     t=   844941.1
Qu     210512 E=     -374.3321993373 steps=  745 RMS= 0.93182E-03 Markov E=    -376.3127481     t=   844944.2
Qu     210513 E=     -343.7837169054 steps=  774 RMS= 0.93067E-03 Markov E=    -374.3321993     t=   844947.1
Qu     210514 E=     -366.5637927298 steps=  377 RMS= 0.91711E-03 Markov E=    -374.3321993     t=   844948.2
Qu     210515 E=     -358.0021793032 steps=  444 RMS= 0.71461E-03 Markov E=    -374.3321993     t=   844949.6
Qu     210516 E=     -368.4786914512 steps=  820 RMS= 0.94602E-03 Markov E=    -374.3321993     t=   844953.0
Qu     210517 E=     -349.4966400829 steps= 1225 RMS= 0.91211E-03 Markov E=    -374.3321993     t=   844958.5
Qu     210518 E=     -373.9633455082 steps=  378 RMS= 0.97794E-03 Markov E=    -374.3321993     t=   844959.6
Qu     210519 E=     -367.0609978943 steps=  694 RMS= 0.94539E-03 Markov E=    -374.3321993     t=   844962.4
Qu     210520 E=     -374.3321953010 steps=  416 RMS= 0.90556E-03 Markov E=    -374.3321993     t=   844963.6
Qu     210521 E=     -361.2920838353 steps= 1265 RMS= 0.75767E-03 Markov E=    -374.3321953     t=   844969.4
Qu     210522 E=     -376.1289331569 steps=  439 RMS= 0.72660E-03 Markov E=    -374.3321953     t=   844970.8
Qu     210523 E=     -355.1426985060 steps=  802 RMS= 0.72870E-03 Markov E=    -376.1289332     t=   844974.1
Qu     210524 E=     -368.4787625797 steps=  659 RMS= 0.94721E-03 Markov E=    -376.1289332     t=   844976.6
Qu     210525 E=     2112.3993632294 steps=  498 RMS= 0.98902E-03 Markov E=    -376.1289332     t=   844978.3
Qu     210526 E=     -363.7539834643 steps=  543 RMS= 0.99502E-03 Markov E=    -376.1289332     t=   844980.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210527  did not converge
Qu     210527 E=   557899.6824807471 steps= 6990 RMS= 0.21018E-01 Markov E=    -376.1289332     t=   845018.4
Qu     210528 E=     2111.7151876500 steps=  469 RMS= 0.90793E-03 Markov E=    -376.1289332     t=   845020.0
Qu     210529 E=     -376.1289580941 steps=  368 RMS= 0.92942E-03 Markov E=    -376.1289332     t=   845021.0
Qu     210530 E=     -377.8526956368 steps=  473 RMS= 0.67217E-03 Markov E=    -376.1289581     t=   845022.6
Qu     210531 E=     -374.2114547329 steps=  573 RMS= 0.79175E-03 Markov E=    -377.8526956     t=   845024.7
Qu     210532 E=     -364.2859155764 steps=  957 RMS= 0.79372E-03 Markov E=    -377.8526956     t=   845028.8
Qu     210533 E=     -348.7595558483 steps=  633 RMS= 0.82140E-03 Markov E=    -377.8526956     t=   845031.2
Qu     210534 E=     -366.5638458024 steps=  566 RMS= 0.97914E-03 Markov E=    -377.8526956     t=   845033.3
Qu     210535 E=     -367.8479384282 steps=  789 RMS= 0.99098E-03 Markov E=    -377.8526956     t=   845036.5
Qu     210536 E=     -368.4786265783 steps=  598 RMS= 0.95688E-03 Markov E=    -377.8526956     t=   845038.7
Qu     210537 E=     2132.1370539842 steps=  772 RMS= 0.76189E-03 Markov E=    -377.8526956     t=   845041.8
Qu     210538 E=     -344.9045446747 steps=  900 RMS= 0.76304E-03 Markov E=    -377.8526956     t=   845045.5
Qu     210539 E=     -376.3127779015 steps=  753 RMS= 0.28297E-03 Markov E=    -377.8526956     t=   845048.6
Qu     210540 E=     -368.4786951213 steps=  645 RMS= 0.85396E-03 Markov E=    -377.8526956     t=   845051.1
Qu     210541 E=     -368.4787010471 steps=  722 RMS= 0.98844E-03 Markov E=    -377.8526956     t=   845054.0
Qu     210542 E=     -368.4786583986 steps=  484 RMS= 0.96911E-03 Markov E=    -377.8526956     t=   845055.5
Qu     210543 E=     -354.2400952708 steps=  684 RMS= 0.97731E-03 Markov E=    -377.8526956     t=   845058.2
Qu     210544 E=     -364.7417466190 steps=  651 RMS= 0.89637E-03 Markov E=    -377.8526956     t=   845060.8
Qu     210545 E=     -356.9194330731 steps=  711 RMS= 0.70497E-03 Markov E=    -377.8526956     t=   845063.6
Qu     210546 E=     -377.8526847854 steps=  427 RMS= 0.85606E-03 Markov E=    -377.8526956     t=   845064.9
Qu     210547 E=     -378.0013907320 steps=  486 RMS= 0.99263E-03 Markov E=    -377.8526848     t=   845066.5
Qu     210548 E=     -377.1094011910 steps=  545 RMS= 0.90241E-03 Markov E=    -378.0013907     t=   845068.4
Qu     210549 E=     -349.9366477312 steps=  827 RMS= 0.79859E-03 Markov E=    -377.1094012     t=   845071.7
Qu     210550 E=     -377.1094129872 steps=  337 RMS= 0.92031E-03 Markov E=    -377.1094012     t=   845072.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     210551 E=     -377.1094163108 steps=  355 RMS= 0.82043E-03 Markov E=    -377.1094130     t=   845073.7
Qu     210552 E=     -367.2517233158 steps=  683 RMS= 0.54933E-03 Markov E=    -377.1094163     t=   845076.3
Qu     210553 E=     -367.2517349760 steps=  543 RMS= 0.92590E-03 Markov E=    -377.1094163     t=   845078.2
Qu     210554 E=     -362.4311628482 steps=  514 RMS= 0.87702E-03 Markov E=    -377.1094163     t=   845080.0
Qu     210555 E=     -367.2517066490 steps=  540 RMS= 0.99788E-03 Markov E=    -377.1094163     t=   845081.9
WARNING - Quench  210556  did not converge
Qu     210556 E=   560261.9522252965 steps=10000 RMS=  1.3746     Markov E=    -377.1094163     t=   845135.6
Qu     210557 E=     -355.6986794068 steps=  755 RMS= 0.99222E-03 Markov E=    -377.1094163     t=   845138.7
Qu     210558 E=     3347.2673351705 steps=  680 RMS= 0.94601E-03 Markov E=    -377.1094163     t=   845141.3
Qu     210559 E=     -362.4311217043 steps=  494 RMS= 0.98019E-03 Markov E=    -377.1094163     t=   845143.0
Qu     210560 E=     -367.2517178968 steps=  467 RMS= 0.91532E-03 Markov E=    -377.1094163     t=   845144.5
Qu     210561 E=     -367.2517353588 steps=  443 RMS= 0.97248E-03 Markov E=    -377.1094163     t=   845145.9
Qu     210562 E=     -359.6145133972 steps=  476 RMS= 0.97613E-03 Markov E=    -377.1094163     t=   845147.5
Qu     210563 E=     -367.2516589723 steps=  683 RMS= 0.89686E-03 Markov E=    -377.1094163     t=   845150.1
Qu     210564 E=     -362.5071714412 steps=  524 RMS= 0.92212E-03 Markov E=    -377.1094163     t=   845152.0
WARNING - Quench  210565  did not converge
Qu     210565 E=  2239069.2286259650 steps=10000 RMS=  5.8963     Markov E=    -377.1094163     t=   845206.4
Qu     210566 E=     -349.3468012140 steps=  550 RMS= 0.84227E-03 Markov E=    -377.1094163     t=   845208.4
Qu     210567 E=     -377.1094309894 steps=  553 RMS= 0.93970E-03 Markov E=    -377.1094163     t=   845210.4
Qu     210568 E=     -367.2471541355 steps=  692 RMS= 0.88325E-03 Markov E=    -377.1094310     t=   845213.1
Qu     210569 E=     -377.0850061676 steps=  437 RMS= 0.83745E-03 Markov E=    -377.1094310     t=   845214.4
Qu     210570 E=     -367.2517252857 steps=  501 RMS= 0.98979E-03 Markov E=    -377.0850062     t=   845216.1
Qu     210571 E=     -377.1094305187 steps=  469 RMS= 0.87144E-03 Markov E=    -377.0850062     t=   845217.6
Qu     210572 E=     -377.1094118892 steps=  465 RMS= 0.88501E-03 Markov E=    -377.1094305     t=   845219.1
Qu     210573 E=     -356.3080200966 steps=  541 RMS= 0.93525E-03 Markov E=    -377.1094119     t=   845221.0
Qu     210574 E=     -375.8890486761 steps=  472 RMS= 0.86228E-03 Markov E=    -377.1094119     t=   845222.6
Qu     210575 E=     -365.3005239232 steps=  517 RMS= 0.89441E-03 Markov E=    -375.8890487     t=   845224.4
Qu     210576 E=     -376.1618162936 steps=  424 RMS= 0.92676E-03 Markov E=    -375.8890487     t=   845225.7
Qu     210577 E=     -376.1244998498 steps=  759 RMS= 0.78136E-03 Markov E=    -376.1618163     t=   845228.8
Qu     210578 E=     -376.1618196031 steps=  412 RMS= 0.80368E-03 Markov E=    -376.1244998     t=   845230.0
Qu     210579 E=     -367.2616543957 steps=  713 RMS= 0.98133E-03 Markov E=    -376.1618196     t=   845232.8
WARNING - Quench  210580  did not converge
Qu     210580 E=  2740858.8646412520 steps=10000 RMS=  4.0617     Markov E=    -376.1618196     t=   845287.4
Qu     210581 E=     -356.9165285932 steps=  845 RMS= 0.81378E-03 Markov E=    -376.1618196     t=   845290.9
Qu     210582 E=     -367.2517308409 steps=  449 RMS= 0.93906E-03 Markov E=    -376.1618196     t=   845292.3
Qu     210583 E=     -362.5868118961 steps=  732 RMS= 0.84555E-03 Markov E=    -376.1618196     t=   845295.2
Qu     210584 E=     -367.2517179403 steps=  518 RMS= 0.90485E-03 Markov E=    -376.1618196     t=   845297.0
Qu     210585 E=     -378.0014095517 steps=  444 RMS= 0.86360E-03 Markov E=    -376.1618196     t=   845298.4
Qu     210586 E=     3328.6166556773 steps= 1003 RMS= 0.93913E-03 Markov E=    -378.0014096     t=   845302.9
Qu     210587 E=     -367.2516781896 steps=  468 RMS= 0.98523E-03 Markov E=    -378.0014096     t=   845304.4
Qu     210588 E=     -362.5072084688 steps=  533 RMS= 0.96905E-03 Markov E=    -378.0014096     t=   845306.3
Qu     210589 E=     -371.2805710007 steps=  383 RMS= 0.96251E-03 Markov E=    -378.0014096     t=   845307.4
Qu     210590 E=     -365.3249949302 steps=  489 RMS= 0.83076E-03 Markov E=    -378.0014096     t=   845309.1
Qu     210591 E=     -376.3525811413 steps=  533 RMS= 0.86599E-03 Markov E=    -378.0014096     t=   845310.9
Qu     210592 E=     -377.8100961349 steps=  378 RMS= 0.73134E-03 Markov E=    -378.0014096     t=   845312.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210593  did not converge
Qu     210593 E=   148808.3138064350 steps= 4303 RMS= 0.31025E-02 Markov E=    -377.8100961     t=   845334.6
Qu     210594 E=     -367.6025193813 steps=  928 RMS= 0.68125E-03 Markov E=    -377.8100961     t=   845338.6
Qu     210595 E=     -368.4786970448 steps=  516 RMS= 0.95509E-03 Markov E=    -377.8100961     t=   845340.4
Qu     210596 E=     -353.0622278547 steps=  738 RMS= 0.80004E-03 Markov E=    -377.8100961     t=   845343.3
Qu     210597 E=     -368.4876575729 steps=  793 RMS= 0.93099E-03 Markov E=    -377.8100961     t=   845346.6
Qu     210598 E=     -368.4786622731 steps=  677 RMS= 0.94504E-03 Markov E=    -377.8100961     t=   845349.2
Qu     210599 E=     -363.7035669393 steps=  744 RMS= 0.95979E-03 Markov E=    -377.8100961     t=   845352.2
Qu     210600 E=     -351.3208255188 steps=  656 RMS= 0.95716E-03 Markov E=    -377.8100961     t=   845354.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     210601 E=     -377.8100998218 steps=  435 RMS= 0.97848E-03 Markov E=    -377.8100961     t=   845356.1
Qu     210602 E=     -354.1478544326 steps=  608 RMS= 0.75311E-03 Markov E=    -377.8100998     t=   845358.3
Qu     210603 E=     -341.7365246364 steps=  817 RMS= 0.97065E-03 Markov E=    -377.8100998     t=   845361.5
Qu     210604 E=     -368.4786942571 steps=  608 RMS= 0.79242E-03 Markov E=    -377.8100998     t=   845363.7
Qu     210605 E=     -365.1217155193 steps=  442 RMS= 0.95611E-03 Markov E=    -377.8100998     t=   845365.1
Qu     210606 E=     -377.8526838573 steps=  293 RMS= 0.96819E-03 Markov E=    -377.8100998     t=   845365.9
Qu     210607 E=     3342.3801024585 steps=  783 RMS= 0.79891E-03 Markov E=    -377.8526839     t=   845369.0
Qu     210608 E=     -368.4786976992 steps=  550 RMS= 0.90157E-03 Markov E=    -377.8526839     t=   845370.9
Qu     210609 E=     -376.6034429537 steps=  334 RMS= 0.99777E-03 Markov E=    -377.8526839     t=   845371.8
Qu     210610 E=     -376.6034410193 steps=  339 RMS= 0.93144E-03 Markov E=    -376.6034430     t=   845372.8
Qu     210611 E=     -357.8095697332 steps=  692 RMS= 0.60129E-03 Markov E=    -376.6034410     t=   845375.4
Qu     210612 E=     -376.6034521619 steps=  416 RMS= 0.94714E-03 Markov E=    -376.6034410     t=   845376.7
Qu     210613 E=     -376.6034596234 steps=  424 RMS= 0.87598E-03 Markov E=    -376.6034522     t=   845378.0
Qu     210614 E=     3345.7423267459 steps=  844 RMS= 0.93851E-03 Markov E=    -376.6034596     t=   845381.5
Qu     210615 E=     -357.0608553750 steps=  744 RMS= 0.88699E-03 Markov E=    -376.6034596     t=   845384.5
Qu     210616 E=     -368.4786925942 steps=  563 RMS= 0.94642E-03 Markov E=    -376.6034596     t=   845386.5
Qu     210617 E=     -367.0610416828 steps=  685 RMS= 0.95356E-03 Markov E=    -376.6034596     t=   845389.2
Qu     210618 E=     -376.1288804542 steps=  317 RMS= 0.84698E-03 Markov E=    -376.6034596     t=   845390.1
Qu     210619 E=     -376.1289576564 steps=  405 RMS= 0.99988E-03 Markov E=    -376.1288805     t=   845391.3
Qu     210620 E=     -374.9525397895 steps=  495 RMS= 0.99232E-03 Markov E=    -376.1289577     t=   845393.0
Qu     210621 E=     -376.1289637477 steps=  347 RMS= 0.83193E-03 Markov E=    -376.1289577     t=   845393.9
Qu     210622 E=     3339.6351735955 steps=  748 RMS= 0.68202E-03 Markov E=    -376.1289637     t=   845397.0
Qu     210623 E=     -364.0471593839 steps=  710 RMS= 0.91529E-03 Markov E=    -376.1289637     t=   845399.8
Qu     210624 E=     -376.6034570496 steps=  508 RMS= 0.98686E-03 Markov E=    -376.1289637     t=   845401.5
Qu     210625 E=     -368.4786794488 steps=  456 RMS= 0.96858E-03 Markov E=    -376.6034570     t=   845403.0
Qu     210626 E=     -373.7559492196 steps=  565 RMS= 0.77523E-03 Markov E=    -376.6034570     t=   845405.0
Qu     210627 E=     -376.6034538146 steps=  444 RMS= 0.69294E-03 Markov E=    -376.6034570     t=   845406.4
Qu     210628 E=     -367.0610454932 steps=  822 RMS= 0.99139E-03 Markov E=    -376.6034538     t=   845409.8
Qu     210629 E=     -361.5116315857 steps=  496 RMS= 0.80001E-03 Markov E=    -376.6034538     t=   845411.5
Qu     210630 E=     -368.4786811104 steps=  461 RMS= 0.85427E-03 Markov E=    -376.6034538     t=   845413.0
Qu     210631 E=     -347.2892101223 steps= 1047 RMS= 0.94958E-03 Markov E=    -376.6034538     t=   845417.7
Qu     210632 E=     -368.4786983571 steps=  487 RMS= 0.92125E-03 Markov E=    -376.6034538     t=   845419.3
Qu     210633 E=     -373.5778276323 steps=  419 RMS= 0.78325E-03 Markov E=    -376.6034538     t=   845420.6
Qu     210634 E=     -377.8101069027 steps=  452 RMS= 0.70939E-03 Markov E=    -376.6034538     t=   845422.0
Qu     210635 E=     -366.5638452874 steps=  464 RMS= 0.84426E-03 Markov E=    -377.8101069     t=   845423.6
Qu     210636 E=     -366.0421666518 steps=  774 RMS= 0.88085E-03 Markov E=    -377.8101069     t=   845426.6
Qu     210637 E=     -351.0515930843 steps=  682 RMS= 0.98468E-03 Markov E=    -377.8101069     t=   845429.2
Qu     210638 E=     -362.5444735535 steps=  694 RMS= 0.87337E-03 Markov E=    -377.8101069     t=   845431.9
Qu     210639 E=     -348.6037385123 steps=  646 RMS= 0.79753E-03 Markov E=    -377.8101069     t=   845434.4
Qu     210640 E=     -376.3127611533 steps=  381 RMS= 0.95384E-03 Markov E=    -377.8101069     t=   845435.5
Qu     210641 E=     -377.8099893682 steps=  243 RMS= 0.91474E-03 Markov E=    -377.8101069     t=   845436.1
Qu     210642 E=     -376.6034504397 steps=  332 RMS= 0.79201E-03 Markov E=    -377.8099894     t=   845437.0
Qu     210643 E=     -364.6454912484 steps=  846 RMS= 0.95098E-03 Markov E=    -377.8099894     t=   845440.4
Qu     210644 E=     -366.5638350714 steps=  659 RMS= 0.89175E-03 Markov E=    -377.8099894     t=   845442.9
Qu     210645 E=     2110.5055620073 steps=  601 RMS= 0.91773E-03 Markov E=    -377.8099894     t=   845445.1
Qu     210646 E=     -352.3296261588 steps=  486 RMS= 0.92977E-03 Markov E=    -377.8099894     t=   845446.7
Qu     210647 E=     -346.8587907885 steps=  699 RMS= 0.78753E-03 Markov E=    -377.8099894     t=   845449.5
Qu     210648 E=     -368.4786742907 steps=  777 RMS= 0.90443E-03 Markov E=    -377.8099894     t=   845452.6
Qu     210649 E=     -362.8777153360 steps=  504 RMS= 0.99727E-03 Markov E=    -377.8099894     t=   845454.3
Qu     210650 E=     -376.6034558922 steps=  391 RMS= 0.89744E-03 Markov E=    -377.8099894     t=   845455.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     210651 E=     -373.9586909294 steps= 1027 RMS= 0.99211E-03 Markov E=    -377.8099894     t=   845460.1
Qu     210652 E=     -361.1403096785 steps=  536 RMS= 0.97487E-03 Markov E=    -377.8099894     t=   845461.9
Qu     210653 E=     -374.3321982634 steps=  592 RMS= 0.86294E-03 Markov E=    -377.8099894     t=   845464.2
Qu     210654 E=     -376.6034473347 steps=  327 RMS= 0.86196E-03 Markov E=    -377.8099894     t=   845465.1
Qu     210655 E=     -368.4785623244 steps=  703 RMS= 0.83217E-03 Markov E=    -376.6034473     t=   845467.9
Qu     210656 E=     -368.4786804287 steps=  447 RMS= 0.81336E-03 Markov E=    -376.6034473     t=   845469.3
Qu     210657 E=     -346.4276153747 steps=  482 RMS= 0.92181E-03 Markov E=    -376.6034473     t=   845470.9
Qu     210658 E=     -374.9525435548 steps=  498 RMS= 0.77466E-03 Markov E=    -376.6034473     t=   845472.6
Qu     210659 E=     -368.5984145866 steps=  893 RMS= 0.98387E-03 Markov E=    -374.9525436     t=   845476.4
Qu     210660 E=     -354.3493293895 steps=  664 RMS= 0.80618E-03 Markov E=    -374.9525436     t=   845479.0
Qu     210661 E=     -363.6897518017 steps=  803 RMS= 0.80613E-03 Markov E=    -374.9525436     t=   845482.2
Qu     210662 E=     -368.4876621509 steps=  702 RMS= 0.99269E-03 Markov E=    -374.9525436     t=   845485.0
Qu     210663 E=     -368.4786720805 steps=  469 RMS= 0.88955E-03 Markov E=    -374.9525436     t=   845486.5
Qu     210664 E=     -365.0658907762 steps=  636 RMS= 0.67985E-03 Markov E=    -374.9525436     t=   845488.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210665  did not converge
Qu     210665 E=   406980.4554607891 steps= 9956 RMS= 0.58478E-02 Markov E=    -374.9525436     t=   845542.6
Qu     210666 E=     -377.8526926512 steps=  429 RMS= 0.87747E-03 Markov E=    -374.9525436     t=   845544.0
Qu     210667 E=     -366.8931153267 steps=  800 RMS= 0.57893E-03 Markov E=    -377.8526927     t=   845547.3
Qu     210668 E=     -354.2401339193 steps=  690 RMS= 0.79321E-03 Markov E=    -377.8526927     t=   845550.0
Qu     210669 E=     -368.4667970224 steps=  689 RMS= 0.86664E-03 Markov E=    -377.8526927     t=   845552.7
Qu     210670 E=     -377.8526697614 steps=  323 RMS= 0.96853E-03 Markov E=    -377.8526927     t=   845553.6
Qu     210671 E=     -377.8526914312 steps=  331 RMS= 0.87173E-03 Markov E=    -377.8526698     t=   845554.5
Qu     210672 E=     -368.4786974150 steps=  542 RMS= 0.93436E-03 Markov E=    -377.8526914     t=   845556.5
Qu     210673 E=     -376.6034343597 steps=  400 RMS= 0.89561E-03 Markov E=    -377.8526914     t=   845557.7
Qu     210674 E=     -374.4493248630 steps=  435 RMS= 0.98983E-03 Markov E=    -376.6034344     t=   845559.0
Qu     210675 E=     -366.0900264777 steps= 1081 RMS= 0.88151E-03 Markov E=    -376.6034344     t=   845563.8
Qu     210676 E=     -368.4790346643 steps=  787 RMS= 0.99807E-03 Markov E=    -376.6034344     t=   845567.1
Qu     210677 E=     -345.9096167989 steps=  812 RMS= 0.91791E-03 Markov E=    -376.6034344     t=   845570.4
Qu     210678 E=     -368.4785501409 steps=  632 RMS= 0.92964E-03 Markov E=    -376.6034344     t=   845572.8
Qu     210679 E=     -377.8526879203 steps=  358 RMS= 0.76929E-03 Markov E=    -376.6034344     t=   845573.8
Qu     210680 E=     -378.0014088093 steps=  384 RMS= 0.81809E-03 Markov E=    -377.8526879     t=   845574.9
Qu     210681 E=     -374.7345091213 steps=  467 RMS= 0.96376E-03 Markov E=    -378.0014088     t=   845576.5
Qu     210682 E=     -367.2563122223 steps=  734 RMS= 0.82270E-03 Markov E=    -378.0014088     t=   845579.4
Qu     210683 E=     -365.7911091746 steps=  719 RMS= 0.92404E-03 Markov E=    -378.0014088     t=   845582.2
Qu     210684 E=     -354.7882739587 steps=  756 RMS= 0.86226E-03 Markov E=    -378.0014088     t=   845585.2
Qu     210685 E=     -367.2517342028 steps=  699 RMS= 0.97292E-03 Markov E=    -378.0014088     t=   845587.9
Qu     210686 E=     -376.3276508576 steps=  786 RMS= 0.91265E-03 Markov E=    -378.0014088     t=   845591.1
Qu     210687 E=     -366.7470950689 steps=  580 RMS= 0.93621E-03 Markov E=    -378.0014088     t=   845593.2
Qu     210688 E=     -367.2517239458 steps=  630 RMS= 0.78428E-03 Markov E=    -378.0014088     t=   845595.7
Qu     210689 E=     -375.8890479750 steps=  434 RMS= 0.93996E-03 Markov E=    -378.0014088     t=   845597.0
Qu     210690 E=     -365.8515260942 steps=  656 RMS= 0.99079E-03 Markov E=    -375.8890480     t=   845599.6
Qu     210691 E=     -365.3249966437 steps=  441 RMS= 0.87515E-03 Markov E=    -375.8890480     t=   845601.0
Qu     210692 E=     -369.0623423160 steps=  595 RMS= 0.82134E-03 Markov E=    -375.8890480     t=   845603.2
Qu     210693 E=     -371.1345316769 steps=  527 RMS= 0.99376E-03 Markov E=    -375.8890480     t=   845605.0
Qu     210694 E=     -367.2516054195 steps=  780 RMS= 0.88307E-03 Markov E=    -375.8890480     t=   845608.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210695  did not converge
Qu     210695 E=   555613.3176836565 steps= 8766 RMS= 0.91596E-02 Markov E=    -375.8890480     t=   845655.7
Qu     210696 E=     -367.2517253003 steps=  813 RMS= 0.98252E-03 Markov E=    -375.8890480     t=   845659.1
Qu     210697 E=     -345.7746043619 steps=  732 RMS= 0.94453E-03 Markov E=    -375.8890480     t=   845662.0
Qu     210698 E=     -376.1618149562 steps=  375 RMS= 0.88688E-03 Markov E=    -375.8890480     t=   845663.1
Qu     210699 E=     -362.5072213060 steps=  487 RMS= 0.93814E-03 Markov E=    -376.1618150     t=   845664.8
Qu     210700 E=   145958.3185092005 steps= 4905 RMS= 0.81748E-03 Markov E=    -376.1618150     t=   845689.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     210701 E=     -371.5017129476 steps=  552 RMS= 0.95256E-03 Markov E=    -376.1618150     t=   845691.5
Qu     210702 E=     -367.1590646593 steps=  981 RMS= 0.67800E-03 Markov E=    -376.1618150     t=   845695.9
Qu     210703 E=     -367.2517290991 steps=  504 RMS= 0.92186E-03 Markov E=    -376.1618150     t=   845697.6
Qu     210704 E=     -377.1094171265 steps=  365 RMS= 0.97092E-03 Markov E=    -376.1618150     t=   845698.6
Qu     210705 E=     -366.9699886866 steps=  476 RMS= 0.84394E-03 Markov E=    -377.1094171     t=   845700.2
Qu     210706 E=     -363.3632204380 steps=  480 RMS= 0.97848E-03 Markov E=    -377.1094171     t=   845701.8
Qu     210707 E=     -365.3248568668 steps=  473 RMS= 0.97530E-03 Markov E=    -377.1094171     t=   845703.3
Qu     210708 E=     -377.1094201024 steps=  294 RMS= 0.95079E-03 Markov E=    -377.1094171     t=   845704.1
Qu     210709 E=     -363.9945486445 steps=  444 RMS= 0.99356E-03 Markov E=    -377.1094201     t=   845705.5
Qu     210710 E=     -349.9369000428 steps=  635 RMS= 0.81606E-03 Markov E=    -377.1094201     t=   845707.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210711  did not converge
Qu     210711 E=   401931.4215415217 steps= 4593 RMS= 0.20472E-01 Markov E=    -377.1094201     t=   845732.6
Qu     210712 E=     -351.0375900705 steps=  706 RMS= 0.90882E-03 Markov E=    -377.1094201     t=   845735.4
Qu     210713 E=     -367.2518524214 steps=  603 RMS= 0.98130E-03 Markov E=    -377.1094201     t=   845737.6
Qu     210714 E=     -349.4872747368 steps=  570 RMS= 0.86584E-03 Markov E=    -377.1094201     t=   845739.7
Qu     210715 E=     -369.5893586969 steps=  454 RMS= 0.92519E-03 Markov E=    -377.1094201     t=   845741.2
Qu     210716 E=     -378.0014009747 steps=  372 RMS= 0.83664E-03 Markov E=    -377.1094201     t=   845742.3
Qu     210717 E=     -367.2516147594 steps=  751 RMS= 0.88993E-03 Markov E=    -378.0014010     t=   845745.3
Qu     210718 E=     -354.9898659622 steps=  798 RMS= 0.78183E-03 Markov E=    -378.0014010     t=   845748.6
Qu     210719 E=     -378.0014139723 steps=  564 RMS= 0.86576E-03 Markov E=    -378.0014010     t=   845750.6
Qu     210720 E=     -367.2517267493 steps=  539 RMS= 0.96963E-03 Markov E=    -378.0014140     t=   845752.6
Qu     210721 E=     -367.2520050941 steps=  698 RMS= 0.90136E-03 Markov E=    -378.0014140     t=   845755.3
Qu     210722 E=     -378.0013981471 steps=  364 RMS= 0.82071E-03 Markov E=    -378.0014140     t=   845756.4
Qu     210723 E=     -379.1974994960 steps=  426 RMS= 0.98326E-03 Markov E=    -378.0013981     t=   845757.7
Qu     210724 E=     -379.5070839010 steps=  885 RMS= 0.92019E-03 Markov E=    -379.1974995     t=   845761.5
Qu     210725 E=     -352.0911769526 steps=  587 RMS= 0.96766E-03 Markov E=    -379.5070839     t=   845763.6
Qu     210726 E=     -379.5780931350 steps=  703 RMS= 0.96046E-03 Markov E=    -379.5070839     t=   845766.3
Qu     210727 E=     -378.2884553233 steps=  629 RMS= 0.84271E-03 Markov E=    -379.5780931     t=   845768.7
Qu     210728 E=     -378.7616911454 steps=  573 RMS= 0.94006E-03 Markov E=    -379.5780931     t=   845770.8
Qu     210729 E=     -364.7759602649 steps=  627 RMS= 0.96025E-03 Markov E=    -378.7616911     t=   845773.2
Qu     210730 E=     -365.0718110314 steps=  452 RMS= 0.96602E-03 Markov E=    -378.7616911     t=   845774.6
Qu     210731 E=     -378.2284267631 steps=  493 RMS= 0.97742E-03 Markov E=    -378.7616911     t=   845776.3
Qu     210732 E=     -378.2015394021 steps=  447 RMS= 0.87179E-03 Markov E=    -378.2284268     t=   845777.7
Qu     210733 E=     -379.5780768436 steps=  561 RMS= 0.96093E-03 Markov E=    -378.2015394     t=   845779.8
Qu     210734 E=     -378.2772724085 steps=  684 RMS= 0.94489E-03 Markov E=    -379.5780768     t=   845782.5
Qu     210735 E=     -363.8357565684 steps=  439 RMS= 0.75001E-03 Markov E=    -378.2772724     t=   845783.8
Qu     210736 E=     -379.3191388464 steps=  374 RMS= 0.99213E-03 Markov E=    -378.2772724     t=   845784.9
Qu     210737 E=     -367.2236725664 steps=  391 RMS= 0.99229E-03 Markov E=    -379.3191388     t=   845786.1
Qu     210738 E=     -379.3302695095 steps=  830 RMS= 0.85395E-03 Markov E=    -379.3191388     t=   845789.6
Qu     210739 E=     -379.3191447642 steps=  365 RMS= 0.87878E-03 Markov E=    -379.3302695     t=   845790.6
Qu     210740 E=     -379.3191320012 steps=  294 RMS= 0.92601E-03 Markov E=    -379.3191448     t=   845791.4
Qu     210741 E=     -353.4994155630 steps=  516 RMS= 0.97202E-03 Markov E=    -379.3191320     t=   845793.1
Qu     210742 E=     -379.1806160922 steps=  610 RMS= 0.80288E-03 Markov E=    -379.3191320     t=   845795.4
Qu     210743 E=     -378.2851227927 steps=  586 RMS= 0.95110E-03 Markov E=    -379.1806161     t=   845797.6
Qu     210744 E=     -374.7179290639 steps=  407 RMS= 0.95757E-03 Markov E=    -379.1806161     t=   845798.8
Qu     210745 E=     -379.3190783588 steps=  476 RMS= 0.96450E-03 Markov E=    -379.1806161     t=   845800.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210746  did not converge
Qu     210746 E=   562200.4010822730 steps= 6942 RMS= 0.32590E-01 Markov E=    -379.3190784     t=   845836.3
Qu     210747 E=     -379.3191491616 steps=  353 RMS= 0.79212E-03 Markov E=    -379.3190784     t=   845837.3
Qu     210748 E=     -378.2851598645 steps=  411 RMS= 0.92630E-03 Markov E=    -379.3191492     t=   845838.5
Qu     210749 E=     -334.0184048935 steps=  716 RMS= 0.92364E-03 Markov E=    -378.2851599     t=   845841.3
Qu     210750 E=     2130.7312901939 steps=  523 RMS= 0.73851E-03 Markov E=    -378.2851599     t=   845843.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     210751 E=     -380.0121974412 steps=  420 RMS= 0.75364E-03 Markov E=    -378.2851599     t=   845844.3
Qu     210752 E=     -362.5950744576 steps=  453 RMS= 0.89302E-03 Markov E=    -380.0121974     t=   845845.8
Qu     210753 E=     -366.1197011200 steps=  430 RMS= 0.59666E-03 Markov E=    -380.0121974     t=   845847.1
Qu     210754 E=     -380.7139695484 steps=  483 RMS= 0.92526E-03 Markov E=    -380.0121974     t=   845848.7
Qu     210755 E=     -364.1029770844 steps=  430 RMS= 0.94570E-03 Markov E=    -380.7139695     t=   845850.0
WARNING - Quench  210756  did not converge
Qu     210756 E=  1066467.5831174950 steps=10000 RMS=  9.3233     Markov E=    -380.7139695     t=   845903.6
Qu     210757 E=     -380.7139298114 steps=  551 RMS= 0.96612E-03 Markov E=    -380.7139695     t=   845905.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210758  did not converge
Qu     210758 E=   418383.0409398063 steps= 5592 RMS= 0.72492E-02 Markov E=    -380.7139298     t=   845935.7
Qu     210759 E=     -380.7139698801 steps=  540 RMS= 0.83365E-03 Markov E=    -380.7139298     t=   845937.6
Qu     210760 E=     -357.7655383139 steps=  545 RMS= 0.76770E-03 Markov E=    -380.7139699     t=   845939.6
Qu     210761 E=     -359.7344706286 steps=  667 RMS= 0.78379E-03 Markov E=    -380.7139699     t=   845942.1
Qu     210762 E=     -376.9418349408 steps=  439 RMS= 0.86015E-03 Markov E=    -380.7139699     t=   845943.5
Qu     210763 E=     -375.9400263687 steps=  390 RMS= 0.98093E-03 Markov E=    -380.7139699     t=   845944.7
Qu     210764 E=     -361.0688176096 steps=  768 RMS= 0.42463E-03 Markov E=    -375.9400264     t=   845947.7
Qu     210765 E=     -361.6986428117 steps=  415 RMS= 0.97813E-03 Markov E=    -375.9400264     t=   845949.0
Qu     210766 E=     -377.6436708853 steps=  422 RMS= 0.94818E-03 Markov E=    -375.9400264     t=   845950.3
Qu     210767 E=     -381.4438507464 steps=  609 RMS= 0.98780E-03 Markov E=    -377.6436709     t=   845952.5
Qu     210768 E=     -378.1024605921 steps=  409 RMS= 0.78803E-03 Markov E=    -381.4438507     t=   845953.7
Qu     210769 E=     -370.5184996660 steps=  429 RMS= 0.82677E-03 Markov E=    -381.4438507     t=   845955.1
Qu     210770 E=     -378.8112865101 steps=  406 RMS= 0.92385E-03 Markov E=    -381.4438507     t=   845956.3
Qu     210771 E=     -366.8651818373 steps=  536 RMS= 0.87007E-03 Markov E=    -381.4438507     t=   845958.2
Qu     210772 E=     -381.4438640584 steps=  393 RMS= 0.84340E-03 Markov E=    -381.4438507     t=   845959.3
Qu     210773 E=     -377.6437052327 steps=  447 RMS= 0.74091E-03 Markov E=    -381.4438641     t=   845960.7
Qu     210774 E=     -361.8767595263 steps=  491 RMS= 0.99537E-03 Markov E=    -381.4438641     t=   845962.3
Qu     210775 E=     -353.0371488545 steps=  824 RMS= 0.92259E-03 Markov E=    -381.4438641     t=   845965.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210776  did not converge
Qu     210776 E=     -356.6719924342 steps=  991 RMS= 0.60357E-01 Markov E=    -381.4438641     t=   845970.0
Qu     210777 E=     -377.0546857378 steps=  760 RMS= 0.78401E-03 Markov E=    -381.4438641     t=   845973.1
Qu     210778 E=     -413.8182535502 steps=  351 RMS= 0.80064E-03 Markov E=    -381.4438641     t=   845974.0
Qu     210779 E=     -400.5358573233 steps=  609 RMS= 0.87304E-03 Markov E=    -413.8182536     t=   845976.3
Qu     210780 E=     -412.9105903160 steps=  750 RMS= 0.99533E-03 Markov E=    -413.8182536     t=   845979.3
Qu     210781 E=     -409.1999169066 steps=  757 RMS= 0.89836E-03 Markov E=    -413.8182536     t=   845982.4
Qu     210782 E=     -399.8505843024 steps=  615 RMS= 0.79022E-03 Markov E=    -413.8182536     t=   845984.7
Qu     210783 E=     -412.2932457003 steps=  413 RMS= 0.98324E-03 Markov E=    -413.8182536     t=   845986.0
Qu     210784 E=     -369.9579482045 steps=  757 RMS= 0.79027E-03 Markov E=    -413.8182536     t=   845989.0
Qu     210785 E=     -405.6505768076 steps=  413 RMS= 0.90765E-03 Markov E=    -413.8182536     t=   845990.2
Qu     210786 E=     -413.6051069697 steps=  338 RMS= 0.92648E-03 Markov E=    -413.8182536     t=   845991.2
Qu     210787 E=     -415.0237183048 steps=  471 RMS= 0.99398E-03 Markov E=    -413.6051070     t=   845992.7
Qu     210788 E=     -407.7265745689 steps=  422 RMS= 0.84008E-03 Markov E=    -415.0237183     t=   845994.0
Qu     210789 E=     -409.0400549460 steps=  439 RMS= 0.79143E-03 Markov E=    -415.0237183     t=   845995.4
Qu     210790 E=     -415.0237139398 steps=  291 RMS= 0.96449E-03 Markov E=    -415.0237183     t=   845996.2
Qu     210791 E=     -413.6948218939 steps=  375 RMS= 0.88176E-03 Markov E=    -415.0237139     t=   845997.2
Qu     210792 E=     -415.9591022945 steps=  360 RMS= 0.99705E-03 Markov E=    -415.0237139     t=   845998.3
Qu     210793 E=     -408.0030027188 steps=  473 RMS= 0.93996E-03 Markov E=    -415.9591023     t=   845999.8
Qu     210794 E=     -413.5326213951 steps=  506 RMS= 0.93489E-03 Markov E=    -415.9591023     t=   846001.5
Qu     210795 E=     -409.5340520972 steps=  415 RMS= 0.97226E-03 Markov E=    -415.9591023     t=   846002.8
Qu     210796 E=     -411.7846252464 steps=  450 RMS= 0.63577E-03 Markov E=    -415.9591023     t=   846004.2
Qu     210797 E=     -401.8476938087 steps=  849 RMS= 0.86826E-03 Markov E=    -415.9591023     t=   846007.8
Qu     210798 E=     -376.2613656721 steps=  622 RMS= 0.95461E-03 Markov E=    -415.9591023     t=   846010.1
Qu     210799 E=     -412.9284959109 steps=  439 RMS= 0.86283E-03 Markov E=    -415.9591023     t=   846011.5
Qu     210800 E=     -415.9590718285 steps=  295 RMS= 0.96762E-03 Markov E=    -415.9591023     t=   846012.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     210801 E=     -393.7322006869 steps=  648 RMS= 0.99384E-03 Markov E=    -415.9590718     t=   846014.7
Qu     210802 E=     -410.0495837788 steps=  755 RMS= 0.84677E-03 Markov E=    -415.9590718     t=   846017.7
Qu     210803 E=     -411.1004001936 steps=  340 RMS= 0.77527E-03 Markov E=    -410.0495838     t=   846018.7
Qu     210804 E=     -393.7413700044 steps=  947 RMS= 0.82259E-03 Markov E=    -411.1004002     t=   846022.8
Qu     210805 E=     -408.3184842737 steps=  330 RMS= 0.86108E-03 Markov E=    -411.1004002     t=   846023.7
Qu     210806 E=     -411.1003812129 steps=  339 RMS= 0.90007E-03 Markov E=    -411.1004002     t=   846024.6
Qu     210807 E=     -411.1003901653 steps=  281 RMS= 0.87668E-03 Markov E=    -411.1003812     t=   846025.3
Qu     210808 E=     -411.1004014871 steps=  387 RMS= 0.81718E-03 Markov E=    -411.1003902     t=   846026.5
Qu     210809 E=     -411.1004065598 steps=  484 RMS= 0.97599E-03 Markov E=    -411.1004015     t=   846028.1
Qu     210810 E=     -403.6196159548 steps=  491 RMS= 0.99359E-03 Markov E=    -411.1004066     t=   846029.7
Qu     210811 E=     -411.1004005328 steps=  523 RMS= 0.93920E-03 Markov E=    -411.1004066     t=   846031.6
Qu     210812 E=     -382.7426734202 steps=  855 RMS= 0.94364E-03 Markov E=    -411.1004005     t=   846035.2
Qu     210813 E=     -411.1003972420 steps=  302 RMS= 0.89869E-03 Markov E=    -411.1004005     t=   846036.0
Qu     210814 E=     -407.0836001083 steps=  457 RMS= 0.93311E-03 Markov E=    -411.1003972     t=   846037.5
Qu     210815 E=     -406.4028683528 steps=  362 RMS= 0.90923E-03 Markov E=    -411.1003972     t=   846038.5
Qu     210816 E=     -408.1830532055 steps=  470 RMS= 0.62327E-03 Markov E=    -411.1003972     t=   846040.1
Qu     210817 E=     -411.1004002783 steps=  419 RMS= 0.98979E-03 Markov E=    -411.1003972     t=   846041.3
Qu     210818 E=     -411.1003634072 steps=  340 RMS= 0.89872E-03 Markov E=    -411.1004003     t=   846042.3
Qu     210819 E=     -411.7840696487 steps=  541 RMS= 0.94223E-03 Markov E=    -411.1003634     t=   846044.2
Qu     210820 E=     -411.7840548839 steps=  308 RMS= 0.88053E-03 Markov E=    -411.7840696     t=   846045.0
Qu     210821 E=     -405.7835441144 steps=  412 RMS= 0.99917E-03 Markov E=    -411.7840549     t=   846046.2
Qu     210822 E=     -394.1045611653 steps=  804 RMS= 0.49967E-03 Markov E=    -411.7840549     t=   846049.5
Qu     210823 E=     -411.7840668098 steps=  375 RMS= 0.90952E-03 Markov E=    -411.7840549     t=   846050.6
Qu     210824 E=     2967.0792347481 steps=  528 RMS= 0.93925E-03 Markov E=    -411.7840668     t=   846052.4
Qu     210825 E=     -405.7835468512 steps=  506 RMS= 0.66058E-03 Markov E=    -411.7840668     t=   846054.2
Qu     210826 E=     -399.7508058318 steps=  472 RMS= 0.96136E-03 Markov E=    -411.7840668     t=   846055.7
Qu     210827 E=     -416.7514952129 steps=  417 RMS= 0.81558E-03 Markov E=    -411.7840668     t=   846057.0
Qu     210828 E=     -412.6045965808 steps=  342 RMS= 0.94916E-03 Markov E=    -416.7514952     t=   846058.0
Qu     210829 E=     -395.1466788697 steps=  621 RMS= 0.85604E-03 Markov E=    -416.7514952     t=   846060.3
Qu     210830 E=     -407.6280218827 steps=  817 RMS= 0.76931E-03 Markov E=    -416.7514952     t=   846063.8
Qu     210831 E=     -412.6046115328 steps=  457 RMS= 0.93419E-03 Markov E=    -416.7514952     t=   846065.3
Qu     210832 E=     -412.9560377499 steps=  300 RMS= 0.91494E-03 Markov E=    -416.7514952     t=   846066.1
Qu     210833 E=     -414.6811311049 steps=  361 RMS= 0.96075E-03 Markov E=    -416.7514952     t=   846067.1
Qu     210834 E=     -390.3107744188 steps=  613 RMS= 0.60195E-03 Markov E=    -416.7514952     t=   846069.3
Qu     210835 E=     -394.8883269336 steps=  729 RMS= 0.81203E-03 Markov E=    -416.7514952     t=   846072.3
Qu     210836 E=     -394.6763853521 steps=  505 RMS= 0.89032E-03 Markov E=    -416.7514952     t=   846074.0
Qu     210837 E=     -414.6811458873 steps=  331 RMS= 0.86301E-03 Markov E=    -416.7514952     t=   846074.9
Qu     210838 E=     -409.9575852308 steps=  574 RMS= 0.93762E-03 Markov E=    -416.7514952     t=   846077.0
Qu     210839 E=     -370.4979406182 steps=  481 RMS= 0.94284E-03 Markov E=    -416.7514952     t=   846078.7
Qu     210840 E=     -404.2446177744 steps=  817 RMS= 0.89568E-03 Markov E=    -416.7514952     t=   846082.1
Qu     210841 E=     -412.6066804629 steps=  385 RMS= 0.87864E-03 Markov E=    -416.7514952     t=   846083.3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210842  did not converge
Qu     210842 E=  1027417.5518484870 steps= 8165 RMS= 0.12431E-01 Markov E=    -416.7514952     t=   846128.2
Qu     210843 E=     -414.5078443546 steps=  393 RMS= 0.72197E-03 Markov E=    -416.7514952     t=   846129.3
WARNING - Quench  210844  did not converge
Qu     210844 E=  1027412.3916443690 steps=10000 RMS=  1.5904     Markov E=    -414.5078444     t=   846184.6
Qu     210845 E=     -413.9578544181 steps=  429 RMS= 0.81829E-03 Markov E=    -414.5078444     t=   846186.0
Qu     210846 E=     -414.5078441053 steps=  344 RMS= 0.85838E-03 Markov E=    -414.5078444     t=   846186.9
Qu     210847 E=     -388.9081515575 steps=  798 RMS= 0.95497E-03 Markov E=    -414.5078441     t=   846190.2
Qu     210848 E=     -413.8852612660 steps=  456 RMS= 0.90095E-03 Markov E=    -414.5078441     t=   846191.7
Qu     210849 E=     -403.4297792527 steps=  622 RMS= 0.82440E-03 Markov E=    -413.8852613     t=   846194.1
Qu     210850 E=     -407.7753838558 steps=  471 RMS= 0.92375E-03 Markov E=    -413.8852613     t=   846195.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     210851 E=     -407.7752952457 steps=  431 RMS= 0.90014E-03 Markov E=    -413.8852613     t=   846197.0
Qu     210852 E=     -413.8852479814 steps=  361 RMS= 0.85388E-03 Markov E=    -413.8852613     t=   846198.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210853  did not converge
Qu     210853 E=   400999.0881364978 steps= 6710 RMS= 0.24601E-02 Markov E=    -413.8852480     t=   846234.4
Qu     210854 E=     -404.3868979258 steps=  763 RMS= 0.94132E-03 Markov E=    -413.8852480     t=   846237.5
Qu     210855 E=     -415.6962852728 steps=  396 RMS= 0.97482E-03 Markov E=    -413.8852480     t=   846238.7
Qu     210856 E=     -409.9968404185 steps=  410 RMS= 0.97656E-03 Markov E=    -415.6962853     t=   846239.9
Qu     210857 E=     -415.6962863718 steps=  414 RMS= 0.78233E-03 Markov E=    -415.6962853     t=   846241.2
Qu     210858 E=     -393.3557578011 steps=  492 RMS= 0.99041E-03 Markov E=    -415.6962864     t=   846242.8
Qu     210859 E=     -413.2197140726 steps=  337 RMS= 0.80991E-03 Markov E=    -415.6962864     t=   846243.7
Qu     210860 E=     -412.3011125872 steps=  355 RMS= 0.73498E-03 Markov E=    -415.6962864     t=   846244.7
Qu     210861 E=     -410.6127640033 steps=  527 RMS= 0.94072E-03 Markov E=    -412.3011126     t=   846246.5
Qu     210862 E=     -412.6247468411 steps=  744 RMS= 0.99200E-03 Markov E=    -410.6127640     t=   846249.6
Qu     210863 E=     -412.6247294544 steps=  363 RMS= 0.92861E-03 Markov E=    -412.6247468     t=   846250.6
Qu     210864 E=     -412.6247180116 steps=  399 RMS= 0.95122E-03 Markov E=    -412.6247295     t=   846251.8
Qu     210865 E=     -415.6154708846 steps=  440 RMS= 0.98329E-03 Markov E=    -412.6247180     t=   846253.2
Qu     210866 E=     -415.6153767230 steps=  332 RMS= 0.79388E-03 Markov E=    -415.6154709     t=   846254.2
Qu     210867 E=     -412.3375033559 steps=  537 RMS= 0.93387E-03 Markov E=    -415.6153767     t=   846256.1
Qu     210868 E=     -394.5353880120 steps=  652 RMS= 0.92582E-03 Markov E=    -415.6153767     t=   846258.7
Qu     210869 E=     -415.6154491401 steps=  379 RMS= 0.79442E-03 Markov E=    -415.6153767     t=   846259.8
Qu     210870 E=     -415.6154754977 steps=  415 RMS= 0.99359E-03 Markov E=    -415.6154491     t=   846261.1
Qu     210871 E=     -415.6578484000 steps=  318 RMS= 0.99222E-03 Markov E=    -415.6154755     t=   846262.0
Qu     210872 E=     -408.0693362137 steps=  760 RMS= 0.77771E-03 Markov E=    -415.6578484     t=   846265.1
Qu     210873 E=     -415.6154596009 steps=  436 RMS= 0.88076E-03 Markov E=    -415.6578484     t=   846266.5
Qu     210874 E=     -395.3550419612 steps=  478 RMS= 0.56345E-03 Markov E=    -415.6154596     t=   846268.0
Qu     210875 E=     -408.5566555307 steps=  907 RMS= 0.93147E-03 Markov E=    -415.6154596     t=   846271.9
Qu     210876 E=     -412.6247322797 steps=  393 RMS= 0.91627E-03 Markov E=    -415.6154596     t=   846273.1
Qu     210877 E=     -415.6154743716 steps=  401 RMS= 0.85602E-03 Markov E=    -415.6154596     t=   846274.3
Qu     210878 E=     -411.0895237703 steps=  477 RMS= 0.87961E-03 Markov E=    -415.6154744     t=   846275.8
Qu     210879 E=     -415.6154705267 steps=  326 RMS= 0.84474E-03 Markov E=    -415.6154744     t=   846276.7
Qu     210880 E=     -402.5339452184 steps=  478 RMS= 0.98773E-03 Markov E=    -415.6154705     t=   846278.3
Qu     210881 E=     -410.5905092005 steps=  529 RMS= 0.87768E-03 Markov E=    -415.6154705     t=   846280.1
Qu     210882 E=     -392.6965970836 steps=  703 RMS= 0.84576E-03 Markov E=    -415.6154705     t=   846282.9
Qu     210883 E=     -412.6247396525 steps=  558 RMS= 0.92227E-03 Markov E=    -415.6154705     t=   846284.8
Qu     210884 E=     -411.3518409304 steps=  584 RMS= 0.92977E-03 Markov E=    -415.6154705     t=   846287.0
Qu     210885 E=     -414.8226419622 steps=  348 RMS= 0.82621E-03 Markov E=    -415.6154705     t=   846288.0
Qu     210886 E=     -406.8032624063 steps=  522 RMS= 0.87283E-03 Markov E=    -414.8226420     t=   846289.8
Qu     210887 E=     -414.8242272756 steps=  606 RMS= 0.87508E-03 Markov E=    -414.8226420     t=   846292.0
Qu     210888 E=     -416.5655859173 steps=  292 RMS= 0.71033E-03 Markov E=    -414.8242273     t=   846292.8
Qu     210889 E=     -415.2960075368 steps=  450 RMS= 0.83724E-03 Markov E=    -416.5655859     t=   846294.2
Qu     210890 E=     -410.1261886810 steps=  630 RMS= 0.71335E-03 Markov E=    -416.5655859     t=   846296.7
Qu     210891 E=     -414.8226483795 steps=  405 RMS= 0.74578E-03 Markov E=    -416.5655859     t=   846297.9
Qu     210892 E=     -408.4199124836 steps=  389 RMS= 0.82295E-03 Markov E=    -416.5655859     t=   846299.1
Qu     210893 E=     -400.3141491445 steps=  527 RMS= 0.92741E-03 Markov E=    -416.5655859     t=   846300.9
Qu     210894 E=     -412.8641362682 steps=  694 RMS= 0.98242E-03 Markov E=    -416.5655859     t=   846303.5
Qu     210895 E=     -402.8442002166 steps=  506 RMS= 0.87178E-03 Markov E=    -416.5655859     t=   846305.2
Qu     210896 E=     -415.2960143110 steps=  333 RMS= 0.90183E-03 Markov E=    -416.5655859     t=   846306.2
Qu     210897 E=     -415.2960195070 steps=  467 RMS= 0.87593E-03 Markov E=    -416.5655859     t=   846307.7
Qu     210898 E=     -409.0628223606 steps=  486 RMS= 0.89872E-03 Markov E=    -416.5655859     t=   846309.3
Qu     210899 E=     -412.1497068948 steps=  463 RMS= 0.69103E-03 Markov E=    -416.5655859     t=   846310.8
Qu     210900 E=     3323.3867248608 steps=  778 RMS= 0.92875E-03 Markov E=    -416.5655859     t=   846314.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     210901 E=     -417.1351060831 steps=  332 RMS= 0.98971E-03 Markov E=    -416.5655859     t=   846314.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210902  did not converge
Qu     210902 E=   563754.1451861468 steps= 4729 RMS= 0.78875E-02 Markov E=    -417.1351061     t=   846340.3
Qu     210903 E=     -417.1350975870 steps=  341 RMS= 0.89851E-03 Markov E=    -417.1351061     t=   846341.2
Qu     210904 E=     -412.1496899240 steps=  356 RMS= 0.85160E-03 Markov E=    -417.1350976     t=   846342.3
Qu     210905 E=     -411.5170625756 steps=  709 RMS= 0.66342E-03 Markov E=    -417.1350976     t=   846345.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210906  did not converge
Qu     210906 E=   966622.3708305133 steps= 9147 RMS= 0.61870E-01 Markov E=    -417.1350976     t=   846395.4
Qu     210907 E=     -413.6949723421 steps=  751 RMS= 0.80012E-03 Markov E=    -417.1350976     t=   846398.5
Qu     210908 E=     -396.8897031562 steps=  500 RMS= 0.84940E-03 Markov E=    -417.1350976     t=   846400.1
Qu     210909 E=     -410.6687082613 steps=  403 RMS= 0.94103E-03 Markov E=    -417.1350976     t=   846401.4
Qu     210910 E=     -411.7916547885 steps=  572 RMS= 0.83187E-03 Markov E=    -410.6687083     t=   846403.5
Qu     210911 E=     -406.7760034736 steps=  515 RMS= 0.83442E-03 Markov E=    -411.7916548     t=   846405.2
Qu     210912 E=     -398.6554670392 steps=  428 RMS= 0.92536E-03 Markov E=    -411.7916548     t=   846406.6
Qu     210913 E=     -411.7891962135 steps=  488 RMS= 0.90020E-03 Markov E=    -411.7916548     t=   846408.2
Qu     210914 E=     -406.4232267526 steps=  568 RMS= 0.77041E-03 Markov E=    -411.7891962     t=   846410.3
Qu     210915 E=     -411.7892107100 steps=  426 RMS= 0.90886E-03 Markov E=    -411.7891962     t=   846411.6
Qu     210916 E=     -408.4170648135 steps=  505 RMS= 0.92980E-03 Markov E=    -411.7892107     t=   846413.4
Qu     210917 E=     -403.1121399013 steps=  690 RMS= 0.92073E-03 Markov E=    -411.7892107     t=   846416.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210918  did not converge
Qu     210918 E=   414811.3891793297 steps= 8124 RMS= 0.26420E-02 Markov E=    -411.7892107     t=   846461.2
Qu     210919 E=     -410.0800961076 steps=  450 RMS= 0.85764E-03 Markov E=    -411.7892107     t=   846462.7
Qu     210920 E=     -408.9901356402 steps=  606 RMS= 0.89931E-03 Markov E=    -411.7892107     t=   846465.0
Qu     210921 E=     -409.1402126595 steps=  437 RMS= 0.79838E-03 Markov E=    -411.7892107     t=   846466.4
Qu     210922 E=     -410.6687228400 steps=  662 RMS= 0.83062E-03 Markov E=    -411.7892107     t=   846469.0
Qu     210923 E=     -411.7891915400 steps=  407 RMS= 0.92846E-03 Markov E=    -410.6687228     t=   846470.2
Qu     210924 E=     -409.9183843874 steps=  638 RMS= 0.84085E-03 Markov E=    -411.7891915     t=   846472.6
Qu     210925 E=     -411.7892127707 steps=  415 RMS= 0.95154E-03 Markov E=    -411.7891915     t=   846473.9
Qu     210926 E=     -410.5989488597 steps=  682 RMS= 0.69116E-03 Markov E=    -411.7892128     t=   846476.6
Qu     210927 E=     -413.8750612834 steps=  353 RMS= 0.94960E-03 Markov E=    -411.7892128     t=   846477.6
Qu     210928 E=     -393.4973472319 steps=  886 RMS= 0.85100E-03 Markov E=    -413.8750613     t=   846481.4
Qu     210929 E=     -402.6243985825 steps=  622 RMS= 0.77386E-03 Markov E=    -413.8750613     t=   846483.7
Qu     210930 E=     -415.9085607572 steps=  486 RMS= 0.89427E-03 Markov E=    -413.8750613     t=   846485.3
Qu     210931 E=     -409.2462363112 steps=  677 RMS= 0.94944E-03 Markov E=    -415.9085608     t=   846487.9
Qu     210932 E=     -416.9743617134 steps=  282 RMS= 0.88152E-03 Markov E=    -415.9085608     t=   846488.7
Qu     210933 E=     -417.1351379579 steps=  792 RMS= 0.99772E-03 Markov E=    -416.9743617     t=   846492.0
Qu     210934 E=     -413.9047502732 steps=  328 RMS= 0.80986E-03 Markov E=    -417.1351380     t=   846492.9
WARNING - Quench  210935  did not converge
Qu     210935 E=   941776.4299158775 steps=10000 RMS= 0.63706E-01 Markov E=    -417.1351380     t=   846547.7
Qu     210936 E=     -417.1351347689 steps=  482 RMS= 0.88616E-03 Markov E=    -417.1351380     t=   846549.3
Qu     210937 E=     -409.2880827231 steps=  402 RMS= 0.71968E-03 Markov E=    -417.1351348     t=   846550.5
Qu     210938 E=     -417.1351211703 steps=  330 RMS= 0.93471E-03 Markov E=    -417.1351348     t=   846551.4
Qu     210939 E=     -415.5783416009 steps=  707 RMS= 0.76982E-03 Markov E=    -417.1351212     t=   846554.2
Qu     210940 E=     -408.3589870767 steps=  413 RMS= 0.98424E-03 Markov E=    -417.1351212     t=   846555.4
Qu     210941 E=     -394.6539212025 steps=  614 RMS= 0.84107E-03 Markov E=    -417.1351212     t=   846557.8
Qu     210942 E=     -403.0249587996 steps=  468 RMS= 0.99156E-03 Markov E=    -417.1351212     t=   846559.3
Qu     210943 E=     -417.1500164622 steps=  439 RMS= 0.85807E-03 Markov E=    -417.1351212     t=   846560.6
Qu     210944 E=     -396.8317966296 steps=  674 RMS= 0.96487E-03 Markov E=    -417.1500165     t=   846563.2
Qu     210945 E=     -412.0183987467 steps=  442 RMS= 0.93324E-03 Markov E=    -417.1500165     t=   846564.6
Qu     210946 E=     -391.3892677576 steps=  717 RMS= 0.77081E-03 Markov E=    -417.1500165     t=   846567.4
Qu     210947 E=     -407.8710868166 steps=  501 RMS= 0.99027E-03 Markov E=    -417.1500165     t=   846569.1
Qu     210948 E=     -413.6125828673 steps=  351 RMS= 0.94084E-03 Markov E=    -417.1500165     t=   846570.1
Qu     210949 E=     -414.8686174391 steps=  619 RMS= 0.95239E-03 Markov E=    -417.1500165     t=   846572.5
Qu     210950 E=     -410.8415196178 steps=  355 RMS= 0.97200E-03 Markov E=    -417.1500165     t=   846573.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     210951 E=     -408.3590132597 steps=  759 RMS= 0.47055E-03 Markov E=    -417.1500165     t=   846576.6
Qu     210952 E=     -410.6133688937 steps=  751 RMS= 0.95256E-03 Markov E=    -417.1500165     t=   846579.6
Qu     210953 E=     -413.9047178405 steps=  394 RMS= 0.91049E-03 Markov E=    -417.1500165     t=   846580.8
Qu     210954 E=     -396.4062852621 steps=  489 RMS= 0.92519E-03 Markov E=    -417.1500165     t=   846582.4
Qu     210955 E=     -412.5714820285 steps=  540 RMS= 0.92905E-03 Markov E=    -417.1500165     t=   846584.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210956  did not converge
Qu     210956 E=  1004236.3342937400 steps= 4587 RMS= 0.35143E-01 Markov E=    -417.1500165     t=   846609.4
Qu     210957 E=     -407.8599595268 steps=  423 RMS= 0.70603E-03 Markov E=    -417.1500165     t=   846610.7
Qu     210958 E=     -417.1500180885 steps=  394 RMS= 0.87173E-03 Markov E=    -417.1500165     t=   846611.9
Qu     210959 E=     -413.9047580132 steps=  348 RMS= 0.85771E-03 Markov E=    -417.1500181     t=   846612.9
Qu     210960 E=     -413.9047514749 steps=  418 RMS= 0.95767E-03 Markov E=    -417.1500181     t=   846614.2
Qu     210961 E=     -404.8614966042 steps=  423 RMS= 0.85153E-03 Markov E=    -417.1500181     t=   846615.5
Qu     210962 E=     -413.9047361731 steps=  373 RMS= 0.91861E-03 Markov E=    -417.1500181     t=   846616.6
Qu     210963 E=     -396.5770942368 steps=  610 RMS= 0.85972E-03 Markov E=    -417.1500181     t=   846618.8
Qu     210964 E=     -409.4762843391 steps=  423 RMS= 0.88337E-03 Markov E=    -417.1500181     t=   846620.1
Qu     210965 E=     -410.2598604831 steps=  746 RMS= 0.60354E-03 Markov E=    -417.1500181     t=   846623.1
Qu     210966 E=     -416.5301409581 steps=  509 RMS= 0.90189E-03 Markov E=    -417.1500181     t=   846624.8
Qu     210967 E=     -414.6206652491 steps=  360 RMS= 0.97429E-03 Markov E=    -417.1500181     t=   846625.9
Qu     210968 E=     -415.5979955101 steps=  359 RMS= 0.99436E-03 Markov E=    -417.1500181     t=   846626.9
Qu     210969 E=     -413.9064188197 steps=  563 RMS= 0.87400E-03 Markov E=    -417.1500181     t=   846629.0
Qu     210970 E=     -401.7839224101 steps=  628 RMS= 0.88926E-03 Markov E=    -417.1500181     t=   846631.3
Qu     210971 E=     -413.9047322529 steps=  352 RMS= 0.70173E-03 Markov E=    -417.1500181     t=   846632.3
Qu     210972 E=     -415.3490586340 steps=  761 RMS= 0.74860E-03 Markov E=    -417.1500181     t=   846635.4
Qu     210973 E=     -400.4398250130 steps=  530 RMS= 0.90095E-03 Markov E=    -417.1500181     t=   846637.2
Qu     210974 E=     -408.9793118309 steps=  457 RMS= 0.98568E-03 Markov E=    -417.1500181     t=   846638.7
Qu     210975 E=     -404.6578570104 steps=  707 RMS= 0.80446E-03 Markov E=    -417.1500181     t=   846641.5
Qu     210976 E=     -406.7832320977 steps=  349 RMS= 0.94753E-03 Markov E=    -417.1500181     t=   846642.5
Qu     210977 E=     -417.1351185838 steps=  329 RMS= 0.68919E-03 Markov E=    -417.1500181     t=   846643.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  210978  did not converge
Qu     210978 E=  1004238.9883710380 steps= 7123 RMS= 0.52552E-01 Markov E=    -417.1351186     t=   846682.6
Qu     210979 E=     -413.9046890178 steps=  317 RMS= 0.84618E-03 Markov E=    -417.1351186     t=   846683.5
Qu     210980 E=     -412.6341505602 steps=  607 RMS= 0.87431E-03 Markov E=    -417.1351186     t=   846685.8
Qu     210981 E=     -396.4061007744 steps=  568 RMS= 0.87586E-03 Markov E=    -417.1351186     t=   846687.8
Qu     210982 E=     -413.2449800364 steps=  417 RMS= 0.73184E-03 Markov E=    -417.1351186     t=   846689.0
Qu     210983 E=     -412.7779307038 steps=  582 RMS= 0.78601E-03 Markov E=    -417.1351186     t=   846691.2
Qu     210984 E=     -405.9524165548 steps=  594 RMS= 0.92221E-03 Markov E=    -412.7779307     t=   846693.4
Qu     210985 E=     -412.7779420559 steps=  401 RMS= 0.96977E-03 Markov E=    -412.7779307     t=   846694.6
Qu     210986 E=     -408.2820577361 steps=  714 RMS= 0.99449E-03 Markov E=    -412.7779421     t=   846697.4
Qu     210987 E=     -414.1658303242 steps=  478 RMS= 0.90681E-03 Markov E=    -412.7779421     t=   846699.0
Qu     210988 E=     -391.4531830700 steps=  640 RMS= 0.68859E-03 Markov E=    -414.1658303     t=   846701.5
Qu     210989 E=     -403.9549548756 steps=  775 RMS= 0.79812E-03 Markov E=    -414.1658303     t=   846704.7
Qu     210990 E=     -415.3422619007 steps=  386 RMS= 0.98790E-03 Markov E=    -414.1658303     t=   846705.8
Qu     210991 E=     -416.0079295209 steps=  561 RMS= 0.84521E-03 Markov E=    -415.3422619     t=   846707.9
Qu     210992 E=     -415.3074504785 steps=  685 RMS= 0.77062E-03 Markov E=    -416.0079295     t=   846710.6
Qu     210993 E=     -404.7359486011 steps=  660 RMS= 0.98903E-03 Markov E=    -416.0079295     t=   846713.1
Qu     210994 E=     -416.0078547123 steps=  357 RMS= 0.94898E-03 Markov E=    -416.0079295     t=   846714.2
Qu     210995 E=     -416.0079034210 steps=  468 RMS= 0.94132E-03 Markov E=    -416.0078547     t=   846715.7
Qu     210996 E=     -400.3337708177 steps=  671 RMS= 0.84424E-03 Markov E=    -416.0079034     t=   846718.4
Qu     210997 E=     -386.5350538289 steps=  932 RMS= 0.86220E-03 Markov E=    -416.0079034     t=   846722.3
Qu     210998 E=     -416.0079073347 steps=  301 RMS= 0.93011E-03 Markov E=    -416.0079034     t=   846723.1
Qu     210999 E=     -416.0079238968 steps=  395 RMS= 0.85940E-03 Markov E=    -416.0079073     t=   846724.3
Qu     211000 E=     -407.9839801101 steps=  641 RMS= 0.88906E-03 Markov E=    -416.0079239     t=   846726.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     211001 E=     -399.0120242308 steps=  465 RMS= 0.95596E-03 Markov E=    -416.0079239     t=   846728.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211002  did not converge
Qu     211002 E=     2208.8229813004 steps=   83 RMS=  8209.2     Markov E=    -416.0079239     t=   846729.1
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
Qu     211003 E=     -416.0079294929 steps=  456 RMS= 0.95776E-03 Markov E=    -416.0079239     t=   846730.6
Qu     211004 E=     -405.3059156101 steps=  898 RMS= 0.92223E-03 Markov E=    -416.0079295     t=   846734.4
Qu     211005 E=     -416.0079248765 steps=  583 RMS= 0.93433E-03 Markov E=    -416.0079295     t=   846736.6
WARNING - Quench  211006  did not converge
Qu     211006 E=  2741677.3281167280 steps=10000 RMS=  1.1185     Markov E=    -416.0079249     t=   846791.4
Qu     211007 E=     -393.4088192498 steps=  804 RMS= 0.88700E-03 Markov E=    -416.0079249     t=   846794.7
Qu     211008 E=     -398.5438091893 steps=  430 RMS= 0.78328E-03 Markov E=    -416.0079249     t=   846796.0
Qu     211009 E=     -416.0079163004 steps=  343 RMS= 0.90487E-03 Markov E=    -416.0079249     t=   846797.0
WARNING - Quench  211010  did not converge
Qu     211010 E=   988851.7537882221 steps=10000 RMS=  2.6883     Markov E=    -416.0079163     t=   846851.5
Qu     211011 E=     -402.9335080406 steps=  447 RMS= 0.94539E-03 Markov E=    -416.0079163     t=   846852.8
Qu     211012 E=     -416.0078866799 steps=  387 RMS= 0.99145E-03 Markov E=    -416.0079163     t=   846854.0
Qu     211013 E=     -407.1814534760 steps=  681 RMS= 0.86589E-03 Markov E=    -416.0078867     t=   846856.7
Qu     211014 E=     -387.0541448444 steps=  552 RMS= 0.94883E-03 Markov E=    -416.0078867     t=   846858.7
Qu     211015 E=     -406.6969799275 steps=  714 RMS= 0.92936E-03 Markov E=    -416.0078867     t=   846861.6
Qu     211016 E=     -373.7232971918 steps=  961 RMS= 0.82640E-03 Markov E=    -416.0078867     t=   846865.8
Qu     211017 E=     -417.1530725879 steps=  321 RMS= 0.93631E-03 Markov E=    -416.0078867     t=   846866.7
WARNING - Quench  211018  did not converge
Qu     211018 E=  1156330.8975622880 steps=10000 RMS=  1.6959     Markov E=    -417.1530726     t=   846921.7
Qu     211019 E=     -412.7255077952 steps=  390 RMS= 0.85879E-03 Markov E=    -417.1530726     t=   846922.8
Qu     211020 E=     -401.5809578873 steps=  513 RMS= 0.81495E-03 Markov E=    -417.1530726     t=   846924.5
Qu     211021 E=     -417.1140559318 steps=  462 RMS= 0.85180E-03 Markov E=    -417.1530726     t=   846926.1
Qu     211022 E=     -399.7127967255 steps=  576 RMS= 0.94112E-03 Markov E=    -417.1140559     t=   846928.2
Qu     211023 E=     -412.1377849471 steps=  727 RMS= 0.76997E-03 Markov E=    -417.1140559     t=   846931.1
Qu     211024 E=     -416.6700738743 steps=  446 RMS= 0.97622E-03 Markov E=    -417.1140559     t=   846932.6
Qu     211025 E=     -415.7444824821 steps=  375 RMS= 0.99985E-03 Markov E=    -417.1140559     t=   846933.7
Qu     211026 E=     -415.8633940254 steps=  297 RMS= 0.90422E-03 Markov E=    -415.7444825     t=   846934.4
Qu     211027 E=     -414.8587004029 steps=  465 RMS= 0.97103E-03 Markov E=    -415.8633940     t=   846936.0
Qu     211028 E=     -413.3246697865 steps=  414 RMS= 0.86080E-03 Markov E=    -415.8633940     t=   846937.3
Qu     211029 E=     -405.4700212010 steps=  513 RMS= 0.97211E-03 Markov E=    -415.8633940     t=   846939.1
Qu     211030 E=     -412.2927932660 steps=  503 RMS= 0.85757E-03 Markov E=    -415.8633940     t=   846940.8
Qu     211031 E=     -415.5140868151 steps=  363 RMS= 0.96744E-03 Markov E=    -415.8633940     t=   846941.9
Qu     211032 E=     -415.7444976686 steps=  381 RMS= 0.85066E-03 Markov E=    -415.5140868     t=   846943.0
Qu     211033 E=     -410.1812708668 steps=  644 RMS= 0.94586E-03 Markov E=    -415.7444977     t=   846945.5
Qu     211034 E=     -412.1941663809 steps=  433 RMS= 0.90335E-03 Markov E=    -415.7444977     t=   846946.9
Qu     211035 E=     -402.9926658067 steps=  637 RMS= 0.61737E-03 Markov E=    -415.7444977     t=   846949.3
Qu     211036 E=     -408.7947371667 steps=  352 RMS= 0.94705E-03 Markov E=    -415.7444977     t=   846950.3
Qu     211037 E=     -411.5933824471 steps=  528 RMS= 0.97642E-03 Markov E=    -415.7444977     t=   846952.1
Qu     211038 E=     -411.9771374412 steps=  501 RMS= 0.90337E-03 Markov E=    -415.7444977     t=   846953.9
Qu     211039 E=     -415.6220519174 steps=  515 RMS= 0.90255E-03 Markov E=    -415.7444977     t=   846955.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211040  did not converge
Qu     211040 E=   557889.9018668736 steps= 6461 RMS= 0.16637E-01 Markov E=    -415.6220519     t=   846990.7
Qu     211041 E=     -415.5140775494 steps=  286 RMS= 0.89136E-03 Markov E=    -415.6220519     t=   846991.4
Qu     211042 E=     -418.3506681186 steps=  326 RMS= 0.95547E-03 Markov E=    -415.5140775     t=   846992.3
Qu     211043 E=     -411.6487874506 steps=  530 RMS= 0.86757E-03 Markov E=    -418.3506681     t=   846994.2
WARNING - Quench  211044  did not converge
Qu     211044 E=   413662.2727417640 steps=10000 RMS= 0.77575E-01 Markov E=    -411.6487875     t=   847049.1
Qu     211045 E=     -412.5350997082 steps= 1278 RMS= 0.63467E-03 Markov E=    -411.6487875     t=   847055.1
Qu     211046 E=     -413.6531052860 steps=  754 RMS= 0.84468E-03 Markov E=    -412.5350997     t=   847058.2
Qu     211047 E=     -388.8460105745 steps=  596 RMS= 0.79743E-03 Markov E=    -413.6531053     t=   847060.4
Qu     211048 E=     -413.7335849466 steps=  442 RMS= 0.95370E-03 Markov E=    -413.6531053     t=   847061.8
Qu     211049 E=     -413.8339766067 steps=  467 RMS= 0.79320E-03 Markov E=    -413.7335849     t=   847063.4
Qu     211050 E=     -411.9004280419 steps=  848 RMS= 0.74635E-03 Markov E=    -413.8339766     t=   847067.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211051 E=     -411.9003953774 steps=  587 RMS= 0.97517E-03 Markov E=    -411.9004280     t=   847069.1
Qu     211052 E=     -411.6957089280 steps=  890 RMS= 0.88148E-03 Markov E=    -411.9003954     t=   847072.9
Qu     211053 E=     -411.6957163115 steps=  449 RMS= 0.87071E-03 Markov E=    -411.6957089     t=   847074.4
Qu     211054 E=     -381.9015164634 steps=  810 RMS= 0.96672E-03 Markov E=    -411.6957163     t=   847077.7
Qu     211055 E=     -405.8250724566 steps=  497 RMS= 0.94389E-03 Markov E=    -411.6957163     t=   847079.4
Qu     211056 E=     -411.7331248661 steps=  464 RMS= 0.92960E-03 Markov E=    -411.6957163     t=   847080.9
Qu     211057 E=     -407.6687135489 steps=  554 RMS= 0.79393E-03 Markov E=    -411.7331249     t=   847082.9
Qu     211058 E=     -372.9333647247 steps=  599 RMS= 0.91546E-03 Markov E=    -411.7331249     t=   847085.1
Qu     211059 E=     -411.7331135823 steps=  267 RMS= 0.99403E-03 Markov E=    -411.7331249     t=   847085.7
Qu     211060 E=     -392.1432493198 steps=  710 RMS= 0.98019E-03 Markov E=    -411.7331136     t=   847088.5
Qu     211061 E=     -411.7331284564 steps=  341 RMS= 0.94241E-03 Markov E=    -411.7331136     t=   847089.4
Qu     211062 E=     -400.3374900184 steps=  522 RMS= 0.97409E-03 Markov E=    -411.7331285     t=   847091.3
Qu     211063 E=     -401.2300092907 steps=  344 RMS= 0.96219E-03 Markov E=    -411.7331285     t=   847092.3
Qu     211064 E=     -412.0936821631 steps=  474 RMS= 0.76956E-03 Markov E=    -411.7331285     t=   847093.9
Qu     211065 E=     -395.3154532381 steps=  584 RMS= 0.75658E-03 Markov E=    -412.0936822     t=   847096.0
Qu     211066 E=     -412.0302662715 steps=  417 RMS= 0.92021E-03 Markov E=    -412.0936822     t=   847097.3
Qu     211067 E=     -413.6232336657 steps=  462 RMS= 0.88038E-03 Markov E=    -412.0302663     t=   847098.8
Qu     211068 E=     -415.3415035252 steps=  435 RMS= 0.84454E-03 Markov E=    -413.6232337     t=   847100.2
Qu     211069 E=     -415.3415022525 steps=  321 RMS= 0.91337E-03 Markov E=    -415.3415035     t=   847101.1
Qu     211070 E=     -413.6690702098 steps=  468 RMS= 0.98617E-03 Markov E=    -415.3415023     t=   847102.6
Qu     211071 E=     -385.6814685603 steps=  684 RMS= 0.74228E-03 Markov E=    -415.3415023     t=   847105.3
WARNING - Quench  211072  did not converge
Qu     211072 E=   977537.3875285265 steps=10000 RMS=  1.5700     Markov E=    -415.3415023     t=   847159.8
Qu     211073 E=     -410.7641413411 steps=  651 RMS= 0.92903E-03 Markov E=    -415.3415023     t=   847162.4
Qu     211074 E=     -417.6149861887 steps=  510 RMS= 0.98650E-03 Markov E=    -415.3415023     t=   847164.1
Qu     211075 E=     -416.6029675138 steps=  398 RMS= 0.89088E-03 Markov E=    -417.6149862     t=   847165.3
Qu     211076 E=     -397.0011625547 steps=  650 RMS= 0.83862E-03 Markov E=    -416.6029675     t=   847167.8
Qu     211077 E=     -411.9961431916 steps=  426 RMS= 0.96269E-03 Markov E=    -416.6029675     t=   847169.1
Qu     211078 E=     -416.6029108052 steps=  419 RMS= 0.98537E-03 Markov E=    -416.6029675     t=   847170.4
Qu     211079 E=     -403.9018514419 steps=  522 RMS= 0.87494E-03 Markov E=    -416.6029108     t=   847172.2
Qu     211080 E=     -416.6029813515 steps=  442 RMS= 0.88320E-03 Markov E=    -416.6029108     t=   847173.6
Qu     211081 E=     -414.2201931030 steps=  405 RMS= 0.70689E-03 Markov E=    -416.6029814     t=   847174.8
Qu     211082 E=     -416.6052214133 steps=  471 RMS= 0.84575E-03 Markov E=    -416.6029814     t=   847176.4
Qu     211083 E=     -416.8739173625 steps=  472 RMS= 0.87228E-03 Markov E=    -416.6052214     t=   847177.9
Qu     211084 E=     -415.6315415020 steps=  410 RMS= 0.94181E-03 Markov E=    -416.8739174     t=   847179.2
Qu     211085 E=     -395.5245727953 steps=  490 RMS= 0.87592E-03 Markov E=    -416.8739174     t=   847180.9
Qu     211086 E=     -415.6315462009 steps=  628 RMS= 0.77507E-03 Markov E=    -416.8739174     t=   847183.3
Qu     211087 E=     -409.2961672725 steps=  465 RMS= 0.87321E-03 Markov E=    -415.6315462     t=   847184.8
Qu     211088 E=     -414.9297039657 steps=  743 RMS= 0.91418E-03 Markov E=    -415.6315462     t=   847187.8
Qu     211089 E=     -409.7844742285 steps=  405 RMS= 0.97114E-03 Markov E=    -414.9297040     t=   847189.0
Qu     211090 E=     -395.9448315398 steps=  710 RMS= 0.98110E-03 Markov E=    -414.9297040     t=   847191.9
Qu     211091 E=     -402.6022134187 steps=  360 RMS= 0.90747E-03 Markov E=    -414.9297040     t=   847192.9
Qu     211092 E=     -404.3803878329 steps=  941 RMS= 0.90239E-03 Markov E=    -414.9297040     t=   847197.0
Qu     211093 E=     -406.9562098689 steps=  651 RMS= 0.88834E-03 Markov E=    -414.9297040     t=   847199.6
Qu     211094 E=     -414.9295759126 steps=  571 RMS= 0.82776E-03 Markov E=    -414.9297040     t=   847201.7
Qu     211095 E=     -390.9629369362 steps=  537 RMS= 0.84628E-03 Markov E=    -414.9295759     t=   847203.6
Qu     211096 E=     -414.9295725439 steps=  584 RMS= 0.91280E-03 Markov E=    -414.9295759     t=   847205.8
Qu     211097 E=     -414.9295440792 steps=  358 RMS= 0.98286E-03 Markov E=    -414.9295725     t=   847206.8
Qu     211098 E=     -414.9295640023 steps=  425 RMS= 0.78600E-03 Markov E=    -414.9295441     t=   847208.1
Qu     211099 E=     -412.9440067098 steps=  525 RMS= 0.98440E-03 Markov E=    -414.9295640     t=   847210.0
Qu     211100 E=     -412.4962872250 steps=  616 RMS= 0.98301E-03 Markov E=    -414.9295640     t=   847212.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     211101 E=     -397.7901917231 steps=  713 RMS= 0.98985E-03 Markov E=    -414.9295640     t=   847215.2
Qu     211102 E=     -407.0190226209 steps=  459 RMS= 0.96772E-03 Markov E=    -414.9295640     t=   847216.7
Qu     211103 E=     -414.8448472647 steps=  403 RMS= 0.98528E-03 Markov E=    -414.9295640     t=   847217.9
Qu     211104 E=     -414.8447782431 steps=  545 RMS= 0.99680E-03 Markov E=    -414.8448473     t=   847219.9
Qu     211105 E=     3303.8928541472 steps=  618 RMS= 0.80551E-03 Markov E=    -414.8447782     t=   847222.2
Qu     211106 E=     -388.0359813468 steps=  712 RMS= 0.91160E-03 Markov E=    -414.8447782     t=   847225.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211107  did not converge
Qu     211107 E=  1014852.8874413640 steps= 6104 RMS= 0.14092E-01 Markov E=    -414.8447782     t=   847258.2
Qu     211108 E=     -416.0956074633 steps=  401 RMS= 0.88677E-03 Markov E=    -414.8447782     t=   847259.4
Qu     211109 E=     -413.1865445672 steps=  423 RMS= 0.89251E-03 Markov E=    -416.0956075     t=   847260.7
Qu     211110 E=     -400.4124290968 steps=  964 RMS= 0.96579E-03 Markov E=    -416.0956075     t=   847264.9
Qu     211111 E=     -398.8542265275 steps=  504 RMS= 0.96856E-03 Markov E=    -416.0956075     t=   847266.6
Qu     211112 E=     -379.1138022654 steps=  789 RMS= 0.63283E-03 Markov E=    -416.0956075     t=   847269.7
Qu     211113 E=     -416.0956017692 steps=  447 RMS= 0.82740E-03 Markov E=    -416.0956075     t=   847271.1
Qu     211114 E=     -393.5601826262 steps=  898 RMS= 0.98429E-03 Markov E=    -416.0956018     t=   847275.0
Qu     211115 E=     -413.5889327831 steps=  754 RMS= 0.94351E-03 Markov E=    -416.0956018     t=   847278.0
Qu     211116 E=     -411.9066723980 steps=  673 RMS= 0.86751E-03 Markov E=    -416.0956018     t=   847280.6
Qu     211117 E=     -406.4531820775 steps=  464 RMS= 0.83876E-03 Markov E=    -416.0956018     t=   847282.2
Qu     211118 E=     -412.9394088392 steps=  542 RMS= 0.86734E-03 Markov E=    -416.0956018     t=   847284.1
Qu     211119 E=     -419.8804822663 steps=  365 RMS= 0.71057E-03 Markov E=    -416.0956018     t=   847285.1
Qu     211120 E=     -413.9717094036 steps=  506 RMS= 0.98310E-03 Markov E=    -419.8804823     t=   847286.8
Qu     211121 E=     -401.4853607811 steps=  554 RMS= 0.89446E-03 Markov E=    -419.8804823     t=   847288.8
Qu     211122 E=     -411.9489534640 steps=  513 RMS= 0.79756E-03 Markov E=    -419.8804823     t=   847290.6
Qu     211123 E=     -412.9107834410 steps=  411 RMS= 0.71391E-03 Markov E=    -419.8804823     t=   847291.8
Qu     211124 E=     -417.6334121267 steps=  681 RMS= 0.96987E-03 Markov E=    -419.8804823     t=   847294.5
Qu     211125 E=     -419.9900415409 steps=  330 RMS= 0.97634E-03 Markov E=    -419.8804823     t=   847295.4
Qu     211126 E=     -416.0956108078 steps=  494 RMS= 0.95569E-03 Markov E=    -419.9900415     t=   847297.1
Qu     211127 E=     -402.9755945263 steps=  541 RMS= 0.92963E-03 Markov E=    -419.9900415     t=   847299.0
Qu     211128 E=     -409.2848752136 steps=  383 RMS= 0.93732E-03 Markov E=    -419.9900415     t=   847300.2
Qu     211129 E=     -413.0105152771 steps=  718 RMS= 0.86766E-03 Markov E=    -419.9900415     t=   847303.1
Qu     211130 E=     -414.1733548568 steps=  487 RMS= 0.95611E-03 Markov E=    -419.9900415     t=   847304.7
Qu     211131 E=     -400.8307915960 steps=  433 RMS= 0.79330E-03 Markov E=    -419.9900415     t=   847306.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211132  did not converge
Qu     211132 E=  1032251.0207251550 steps= 9738 RMS= 0.33011E-01 Markov E=    -419.9900415     t=   847359.6
Qu     211133 E=     -419.8804662432 steps=  325 RMS= 0.96863E-03 Markov E=    -419.9900415     t=   847360.5
Qu     211134 E=     -419.8804506493 steps=  336 RMS= 0.92231E-03 Markov E=    -419.8804662     t=   847361.5
Qu     211135 E=     -397.7497823766 steps=  471 RMS= 0.87385E-03 Markov E=    -419.8804506     t=   847363.0
Qu     211136 E=     -409.2848859163 steps=  464 RMS= 0.99478E-03 Markov E=    -419.8804506     t=   847364.5
Qu     211137 E=     -415.3734806430 steps=  738 RMS= 0.89829E-03 Markov E=    -419.8804506     t=   847367.5
Qu     211138 E=     -419.8804697364 steps=  417 RMS= 0.94042E-03 Markov E=    -419.8804506     t=   847368.8
Qu     211139 E=     -413.9716896154 steps=  689 RMS= 0.98463E-03 Markov E=    -419.8804697     t=   847371.6
Qu     211140 E=     -405.0022086598 steps=  778 RMS= 0.79552E-03 Markov E=    -419.8804697     t=   847374.8
Qu     211141 E=     -414.2529701045 steps=  581 RMS= 0.82441E-03 Markov E=    -419.8804697     t=   847377.0
Qu     211142 E=     -396.2304241350 steps=  863 RMS= 0.79883E-03 Markov E=    -419.8804697     t=   847380.5
Qu     211143 E=     -419.8804545195 steps=  392 RMS= 0.91357E-03 Markov E=    -419.8804697     t=   847381.7
Qu     211144 E=     -399.7430670877 steps=  858 RMS= 0.79249E-03 Markov E=    -419.8804545     t=   847385.3
Qu     211145 E=     -415.9436313638 steps=  721 RMS= 0.86477E-03 Markov E=    -419.8804545     t=   847388.2
Qu     211146 E=     -398.8117519279 steps=  494 RMS= 0.94911E-03 Markov E=    -419.8804545     t=   847389.8
Qu     211147 E=     -413.5096342964 steps=  585 RMS= 0.92123E-03 Markov E=    -419.8804545     t=   847392.0
Qu     211148 E=     -411.1084243537 steps=  882 RMS= 0.80324E-03 Markov E=    -419.8804545     t=   847395.7
Qu     211149 E=     -419.8804784643 steps=  442 RMS= 0.73158E-03 Markov E=    -419.8804545     t=   847397.1
Qu     211150 E=     -399.0421906466 steps=  690 RMS= 0.82393E-03 Markov E=    -419.8804785     t=   847399.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211151 E=     -408.1221345153 steps=  788 RMS= 0.79298E-03 Markov E=    -419.8804785     t=   847403.2
Qu     211152 E=     -423.2020741574 steps=  749 RMS= 0.97033E-03 Markov E=    -419.8804785     t=   847406.3
Qu     211153 E=     -412.8509423503 steps=  541 RMS= 0.86658E-03 Markov E=    -423.2020742     t=   847408.2
Qu     211154 E=     -411.4938232076 steps=  467 RMS= 0.80550E-03 Markov E=    -423.2020742     t=   847409.7
Qu     211155 E=     -415.7502257564 steps=  473 RMS= 0.97099E-03 Markov E=    -423.2020742     t=   847411.3
Qu     211156 E=     -413.4063644893 steps=  316 RMS= 0.97137E-03 Markov E=    -423.2020742     t=   847412.2
Qu     211157 E=     -419.2046089431 steps=  482 RMS= 0.88988E-03 Markov E=    -423.2020742     t=   847413.8
Qu     211158 E=     -405.4419476621 steps=  691 RMS= 0.81352E-03 Markov E=    -423.2020742     t=   847416.4
Qu     211159 E=     -380.3556336929 steps=  798 RMS= 0.75568E-03 Markov E=    -423.2020742     t=   847419.6
Qu     211160 E=     -418.0969546996 steps=  540 RMS= 0.91695E-03 Markov E=    -423.2020742     t=   847421.6
Qu     211161 E=     -404.7877656541 steps=  636 RMS= 0.93835E-03 Markov E=    -423.2020742     t=   847424.0
Qu     211162 E=     -413.1464915156 steps=  414 RMS= 0.99894E-03 Markov E=    -423.2020742     t=   847425.3
Qu     211163 E=     -404.2859570673 steps=  364 RMS= 0.94709E-03 Markov E=    -423.2020742     t=   847426.4
Qu     211164 E=     -413.9823113170 steps=  600 RMS= 0.72526E-03 Markov E=    -423.2020742     t=   847428.6
Qu     211165 E=     -419.4466405305 steps=  381 RMS= 0.75016E-03 Markov E=    -423.2020742     t=   847429.8
Qu     211166 E=     -408.8638826668 steps=  685 RMS= 0.85772E-03 Markov E=    -423.2020742     t=   847432.5
Qu     211167 E=     -416.7350268132 steps=  397 RMS= 0.96894E-03 Markov E=    -423.2020742     t=   847433.7
Qu     211168 E=     -417.8121570639 steps=  510 RMS= 0.86139E-03 Markov E=    -423.2020742     t=   847435.5
Qu     211169 E=     -396.6349643547 steps=  864 RMS= 0.80293E-03 Markov E=    -423.2020742     t=   847439.2
Qu     211170 E=     -423.2020597152 steps=  296 RMS= 0.94011E-03 Markov E=    -423.2020742     t=   847440.0
Qu     211171 E=     -416.8401359363 steps=  340 RMS= 0.95242E-03 Markov E=    -423.2020597     t=   847441.0
Qu     211172 E=     -419.8988750981 steps=  562 RMS= 0.68362E-03 Markov E=    -423.2020597     t=   847443.0
Qu     211173 E=     -400.9235313615 steps=  649 RMS= 0.90615E-03 Markov E=    -423.2020597     t=   847445.5
Qu     211174 E=     -420.5620022748 steps=  424 RMS= 0.80002E-03 Markov E=    -423.2020597     t=   847446.8
Qu     211175 E=     -397.0690781461 steps=  843 RMS= 0.67337E-03 Markov E=    -423.2020597     t=   847450.4
Qu     211176 E=     -418.8624025078 steps=  392 RMS= 0.91860E-03 Markov E=    -423.2020597     t=   847451.6
Qu     211177 E=     -406.9441314252 steps=  466 RMS= 0.88307E-03 Markov E=    -423.2020597     t=   847453.1
Qu     211178 E=     -405.8919307597 steps=  460 RMS= 0.98154E-03 Markov E=    -423.2020597     t=   847454.6
Qu     211179 E=     -416.0608631682 steps=  713 RMS= 0.90374E-03 Markov E=    -423.2020597     t=   847457.5
Qu     211180 E=     -407.2453186668 steps=  365 RMS= 0.98675E-03 Markov E=    -423.2020597     t=   847458.6
Qu     211181 E=     -420.1879637708 steps=  291 RMS= 0.88997E-03 Markov E=    -423.2020597     t=   847459.3
Qu     211182 E=     -415.1647354787 steps=  303 RMS= 0.92621E-03 Markov E=    -423.2020597     t=   847460.1
Qu     211183 E=     -412.9898141893 steps=  333 RMS= 0.76589E-03 Markov E=    -423.2020597     t=   847461.1
Qu     211184 E=     -409.4892016689 steps=  529 RMS= 0.83230E-03 Markov E=    -423.2020597     t=   847462.9
Qu     211185 E=     -385.2485011774 steps=  633 RMS= 0.84504E-03 Markov E=    -423.2020597     t=   847465.3
Qu     211186 E=     -413.1736170695 steps=  435 RMS= 0.96543E-03 Markov E=    -423.2020597     t=   847466.7
Qu     211187 E=     -404.9166354952 steps=  423 RMS= 0.83469E-03 Markov E=    -423.2020597     t=   847468.0
Qu     211188 E=     -413.1736100974 steps=  335 RMS= 0.90331E-03 Markov E=    -423.2020597     t=   847468.9
Qu     211189 E=     -407.4645189933 steps=  441 RMS= 0.85223E-03 Markov E=    -423.2020597     t=   847470.3
Qu     211190 E=     -423.2020773403 steps=  287 RMS= 0.64820E-03 Markov E=    -423.2020597     t=   847471.1
Qu     211191 E=     -413.1736036262 steps=  340 RMS= 0.94498E-03 Markov E=    -423.2020773     t=   847472.0
Qu     211192 E=     -407.5871674588 steps=  691 RMS= 0.93158E-03 Markov E=    -423.2020773     t=   847474.7
Qu     211193 E=     2958.1564509981 steps=  589 RMS= 0.93040E-03 Markov E=    -423.2020773     t=   847476.9
Qu     211194 E=     -413.3245910504 steps=  511 RMS= 0.80476E-03 Markov E=    -423.2020773     t=   847478.6
Qu     211195 E=     -400.7844815122 steps=  446 RMS= 0.98116E-03 Markov E=    -423.2020773     t=   847480.0
Qu     211196 E=     -414.7818254293 steps=  487 RMS= 0.92801E-03 Markov E=    -423.2020773     t=   847481.7
Qu     211197 E=     -395.1254615099 steps=  475 RMS= 0.95158E-03 Markov E=    -423.2020773     t=   847483.2
Qu     211198 E=     -423.2020734518 steps=  407 RMS= 0.96494E-03 Markov E=    -423.2020773     t=   847484.5
Qu     211199 E=     -404.4987721784 steps=  462 RMS= 0.89193E-03 Markov E=    -423.2020735     t=   847486.0
Qu     211200 E=     -417.7410546353 steps=  652 RMS= 0.97451E-03 Markov E=    -423.2020735     t=   847488.5
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     211201 E=     -396.5053622463 steps=  984 RMS= 0.95309E-03 Markov E=    -423.2020735     t=   847492.9
Qu     211202 E=     -415.1557917002 steps=  531 RMS= 0.98600E-03 Markov E=    -423.2020735     t=   847494.8
Qu     211203 E=     -416.7880616809 steps=  538 RMS= 0.97288E-03 Markov E=    -423.2020735     t=   847496.7
Qu     211204 E=     -403.8828264848 steps=  539 RMS= 0.95525E-03 Markov E=    -423.2020735     t=   847498.6
Qu     211205 E=     -405.9927292110 steps=  482 RMS= 0.95770E-03 Markov E=    -423.2020735     t=   847500.3
Qu     211206 E=     -397.6980085686 steps=  669 RMS= 0.95784E-03 Markov E=    -423.2020735     t=   847502.9
Qu     211207 E=     -414.9006095250 steps=  489 RMS= 0.76894E-03 Markov E=    -423.2020735     t=   847504.5
Qu     211208 E=     -412.0031241149 steps=  469 RMS= 0.63558E-03 Markov E=    -423.2020735     t=   847506.1
Qu     211209 E=     -416.8904784812 steps=  332 RMS= 0.89799E-03 Markov E=    -423.2020735     t=   847507.0
Qu     211210 E=     -403.3256848911 steps=  730 RMS= 0.56592E-03 Markov E=    -423.2020735     t=   847509.9
Qu     211211 E=     -407.9895920398 steps=  700 RMS= 0.93067E-03 Markov E=    -423.2020735     t=   847512.8
Qu     211212 E=     -416.7350248656 steps=  362 RMS= 0.91768E-03 Markov E=    -423.2020735     t=   847513.8
Qu     211213 E=     -403.7723128513 steps=  845 RMS= 0.70186E-03 Markov E=    -423.2020735     t=   847517.4
Qu     211214 E=     -408.9023670532 steps=  836 RMS= 0.83616E-03 Markov E=    -423.2020735     t=   847521.0
Qu     211215 E=     -420.1879644069 steps=  416 RMS= 0.93816E-03 Markov E=    -423.2020735     t=   847522.3
Qu     211216 E=     -420.1879785485 steps=  323 RMS= 0.75582E-03 Markov E=    -420.1879644     t=   847523.2
Qu     211217 E=     -402.3131131120 steps=  438 RMS= 0.82037E-03 Markov E=    -420.1879785     t=   847524.5
Qu     211218 E=     -400.9941485899 steps=  575 RMS= 0.58190E-03 Markov E=    -420.1879785     t=   847526.6
Qu     211219 E=     -401.1193340547 steps=  536 RMS= 0.78525E-03 Markov E=    -420.1879785     t=   847528.5
Qu     211220 E=     -402.8052412304 steps=  719 RMS= 0.91782E-03 Markov E=    -420.1879785     t=   847531.4
Qu     211221 E=     -397.2591377455 steps=  396 RMS= 0.99160E-03 Markov E=    -420.1879785     t=   847532.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211222  did not converge
Qu     211222 E=   413668.6908932530 steps= 6193 RMS= 0.22507E-01 Markov E=    -420.1879785     t=   847566.6
Qu     211223 E=     -401.4204947740 steps=  531 RMS= 0.84210E-03 Markov E=    -420.1879785     t=   847568.5
Qu     211224 E=     -418.2469079050 steps=  346 RMS= 0.84732E-03 Markov E=    -420.1879785     t=   847569.5
Qu     211225 E=     -420.1879479817 steps=  277 RMS= 0.99674E-03 Markov E=    -420.1879785     t=   847570.2
Qu     211226 E=     -418.9398833025 steps=  394 RMS= 0.72210E-03 Markov E=    -420.1879480     t=   847571.4
Qu     211227 E=     -420.1879584218 steps=  294 RMS= 0.98488E-03 Markov E=    -420.1879480     t=   847572.1
Qu     211228 E=     -415.2347484309 steps=  351 RMS= 0.93830E-03 Markov E=    -420.1879584     t=   847573.1
Qu     211229 E=     -418.2469173290 steps=  272 RMS= 0.94577E-03 Markov E=    -420.1879584     t=   847573.8
Qu     211230 E=     -419.4466510438 steps=  465 RMS= 0.80074E-03 Markov E=    -420.1879584     t=   847575.4
Qu     211231 E=     -417.5179935112 steps=  400 RMS= 0.93138E-03 Markov E=    -419.4466510     t=   847576.6
Qu     211232 E=     -417.9755866237 steps=  348 RMS= 0.90414E-03 Markov E=    -419.4466510     t=   847577.6
Qu     211233 E=     -419.8514072679 steps=  317 RMS= 0.85435E-03 Markov E=    -419.4466510     t=   847578.4
Qu     211234 E=     -415.2324088642 steps=  608 RMS= 0.96587E-03 Markov E=    -419.8514073     t=   847580.8
Qu     211235 E=     -420.5093995912 steps=  343 RMS= 0.97415E-03 Markov E=    -419.8514073     t=   847581.7
Qu     211236 E=     -419.8514032294 steps=  290 RMS= 0.98712E-03 Markov E=    -420.5093996     t=   847582.5
Qu     211237 E=     -417.2613544137 steps=  556 RMS= 0.88996E-03 Markov E=    -419.8514032     t=   847584.6
Qu     211238 E=     -419.8514031384 steps=  261 RMS= 0.77712E-03 Markov E=    -419.8514032     t=   847585.2
Qu     211239 E=     -408.0075172183 steps=  417 RMS= 0.98533E-03 Markov E=    -419.8514031     t=   847586.5
Qu     211240 E=     -413.0204704051 steps=  562 RMS= 0.86577E-03 Markov E=    -419.8514031     t=   847588.6
Qu     211241 E=     -401.2082038728 steps=  598 RMS= 0.86152E-03 Markov E=    -419.8514031     t=   847590.8
Qu     211242 E=     -406.2538379435 steps=  749 RMS= 0.95774E-03 Markov E=    -419.8514031     t=   847593.8
Qu     211243 E=     -415.1854183792 steps=  429 RMS= 0.77937E-03 Markov E=    -419.8514031     t=   847595.2
Qu     211244 E=     -400.8661263588 steps=  849 RMS= 0.88452E-03 Markov E=    -419.8514031     t=   847598.8
Qu     211245 E=     -399.4058183940 steps=  407 RMS= 0.93104E-03 Markov E=    -419.8514031     t=   847600.0
Qu     211246 E=     -414.8741324230 steps=  409 RMS= 0.95698E-03 Markov E=    -419.8514031     t=   847601.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211247  did not converge
Qu     211247 E=   414303.2120330632 steps= 4157 RMS= 0.52436E-02 Markov E=    -419.8514031     t=   847623.7
Qu     211248 E=     -420.5093891587 steps=  321 RMS= 0.96156E-03 Markov E=    -419.8514031     t=   847624.6
Qu     211249 E=     -398.9134908432 steps=  782 RMS= 0.94610E-03 Markov E=    -420.5093892     t=   847627.9
Qu     211250 E=     -394.6274889516 steps=  420 RMS= 0.80714E-03 Markov E=    -420.5093892     t=   847629.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     211251 E=     -406.0831236699 steps=  709 RMS= 0.91262E-03 Markov E=    -420.5093892     t=   847632.1
Qu     211252 E=     -420.5094038534 steps=  306 RMS= 0.85824E-03 Markov E=    -420.5093892     t=   847632.9
Qu     211253 E=     -420.5093902730 steps=  288 RMS= 0.89681E-03 Markov E=    -420.5094039     t=   847633.7
Qu     211254 E=     -404.7331112118 steps=  647 RMS= 0.87364E-03 Markov E=    -420.5093903     t=   847636.2
Qu     211255 E=     -418.3201480264 steps=  327 RMS= 0.96342E-03 Markov E=    -420.5093903     t=   847637.1
Qu     211256 E=     -420.5093966944 steps=  298 RMS= 0.95157E-03 Markov E=    -420.5093903     t=   847637.9
Qu     211257 E=     -418.2766355767 steps=  648 RMS= 0.93268E-03 Markov E=    -420.5093967     t=   847640.3
Qu     211258 E=     -420.5094021652 steps=  318 RMS= 0.90194E-03 Markov E=    -420.5093967     t=   847641.2
Qu     211259 E=     -420.5093923961 steps=  285 RMS= 0.96670E-03 Markov E=    -420.5094022     t=   847641.9
Qu     211260 E=     -401.0685533282 steps=  429 RMS= 0.81211E-03 Markov E=    -420.5093924     t=   847643.3
Qu     211261 E=     -420.5093849920 steps=  283 RMS= 0.77491E-03 Markov E=    -420.5093924     t=   847644.0
Qu     211262 E=     -401.2391445756 steps= 1537 RMS= 0.70359E-03 Markov E=    -420.5093850     t=   847651.3
Qu     211263 E=     -415.5750328652 steps=  554 RMS= 0.72853E-03 Markov E=    -420.5093850     t=   847653.3
Qu     211264 E=     -410.9901164576 steps=  571 RMS= 0.86512E-03 Markov E=    -420.5093850     t=   847655.3
Qu     211265 E=     -409.8038767872 steps=  329 RMS= 0.96190E-03 Markov E=    -420.5093850     t=   847656.2
Qu     211266 E=     -416.7779141279 steps=  637 RMS= 0.73624E-03 Markov E=    -420.5093850     t=   847658.7
Qu     211267 E=     -401.1359108056 steps=  567 RMS= 0.95874E-03 Markov E=    -420.5093850     t=   847660.7
Qu     211268 E=     -420.5093996733 steps=  421 RMS= 0.97110E-03 Markov E=    -420.5093850     t=   847662.1
Qu     211269 E=     -418.3201475901 steps=  584 RMS= 0.94812E-03 Markov E=    -420.5093997     t=   847664.2
Qu     211270 E=     -414.5034853614 steps=  459 RMS= 0.77753E-03 Markov E=    -420.5093997     t=   847665.7
Qu     211271 E=     -418.3201541317 steps=  488 RMS= 0.97653E-03 Markov E=    -420.5093997     t=   847667.4
Qu     211272 E=     -418.3209110665 steps=  826 RMS= 0.91256E-03 Markov E=    -420.5093997     t=   847670.8
Qu     211273 E=     2970.0389020957 steps= 1048 RMS= 0.66012E-03 Markov E=    -420.5093997     t=   847675.6
Qu     211274 E=     -420.5093996632 steps=  402 RMS= 0.90882E-03 Markov E=    -420.5093997     t=   847676.8
Qu     211275 E=     -420.5093992243 steps=  303 RMS= 0.93114E-03 Markov E=    -420.5093997     t=   847677.6
Qu     211276 E=     -421.7193129391 steps=  278 RMS= 0.93919E-03 Markov E=    -420.5093992     t=   847678.3
Qu     211277 E=     -419.9706430103 steps=  403 RMS= 0.87385E-03 Markov E=    -421.7193129     t=   847679.5
Qu     211278 E=     -420.5094025395 steps=  364 RMS= 0.73065E-03 Markov E=    -421.7193129     t=   847680.6
Qu     211279 E=     -416.9694294711 steps=  408 RMS= 0.87927E-03 Markov E=    -421.7193129     t=   847681.9
Qu     211280 E=     3293.9296303553 steps=  486 RMS= 0.80330E-03 Markov E=    -421.7193129     t=   847683.5
Qu     211281 E=     -421.7193030744 steps=  405 RMS= 0.96349E-03 Markov E=    -421.7193129     t=   847684.7
Qu     211282 E=     -406.6390096316 steps=  668 RMS= 0.82482E-03 Markov E=    -421.7193031     t=   847687.4
Qu     211283 E=     -405.9204927199 steps=  460 RMS= 0.98636E-03 Markov E=    -421.7193031     t=   847688.9
Qu     211284 E=     -416.2703835920 steps=  400 RMS= 0.92301E-03 Markov E=    -421.7193031     t=   847690.1
Qu     211285 E=     -417.0935540427 steps=  411 RMS= 0.90533E-03 Markov E=    -421.7193031     t=   847691.3
Qu     211286 E=     -398.5970412413 steps=  606 RMS= 0.82297E-03 Markov E=    -421.7193031     t=   847693.6
Qu     211287 E=     -422.0580670926 steps=  299 RMS= 0.98878E-03 Markov E=    -421.7193031     t=   847694.4
Qu     211288 E=     -416.4659517220 steps=  392 RMS= 0.76453E-03 Markov E=    -422.0580671     t=   847695.6
Qu     211289 E=     -411.4141323534 steps=  412 RMS= 0.99241E-03 Markov E=    -422.0580671     t=   847696.9
Qu     211290 E=     -420.7102742458 steps=  294 RMS= 0.94047E-03 Markov E=    -422.0580671     t=   847697.6
Qu     211291 E=     -419.2645320255 steps=  327 RMS= 0.89333E-03 Markov E=    -422.0580671     t=   847698.5
Qu     211292 E=     -421.7193083396 steps=  277 RMS= 0.84075E-03 Markov E=    -422.0580671     t=   847699.3
Qu     211293 E=     -421.7192996421 steps=  295 RMS= 0.96194E-03 Markov E=    -421.7193083     t=   847700.0
Qu     211294 E=     -416.2703668587 steps=  302 RMS= 0.94582E-03 Markov E=    -421.7192996     t=   847700.8
Qu     211295 E=     -421.7192984530 steps=  271 RMS= 0.98622E-03 Markov E=    -421.7192996     t=   847701.5
Qu     211296 E=     -413.0204147372 steps=  516 RMS= 0.90355E-03 Markov E=    -421.7192985     t=   847703.3
Qu     211297 E=     -418.7029936365 steps=  526 RMS= 0.98072E-03 Markov E=    -421.7192985     t=   847705.2
Qu     211298 E=     -412.3809124626 steps=  722 RMS= 0.99499E-03 Markov E=    -421.7192985     t=   847708.1
Qu     211299 E=     -425.0140375490 steps=  406 RMS= 0.91286E-03 Markov E=    -421.7192985     t=   847709.4
Qu     211300 E=     -419.6329367071 steps=  346 RMS= 0.82178E-03 Markov E=    -425.0140375     t=   847710.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     211301 E=     4408.3629782198 steps=  989 RMS= 0.78553E-03 Markov E=    -419.6329367     t=   847714.7
Qu     211302 E=     -401.0685795529 steps=  446 RMS= 0.96035E-03 Markov E=    -419.6329367     t=   847716.1
Qu     211303 E=     -414.8741414541 steps=  463 RMS= 0.94860E-03 Markov E=    -419.6329367     t=   847717.6
Qu     211304 E=     -417.5938138437 steps=  345 RMS= 0.97012E-03 Markov E=    -419.6329367     t=   847718.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211305  did not converge
Qu     211305 E=   400970.1647921135 steps= 4829 RMS= 0.24270E-02 Markov E=    -419.6329367     t=   847744.9
Qu     211306 E=     -406.3666732149 steps=  553 RMS= 0.97129E-03 Markov E=    -419.6329367     t=   847746.9
Qu     211307 E=     -409.3169218203 steps=  479 RMS= 0.90310E-03 Markov E=    -419.6329367     t=   847748.5
Qu     211308 E=     -408.9186717407 steps=  629 RMS= 0.82402E-03 Markov E=    -419.6329367     t=   847750.8
Qu     211309 E=     -400.0908059935 steps=  542 RMS= 0.90453E-03 Markov E=    -419.6329367     t=   847752.8
Qu     211310 E=     -419.7720215997 steps=  373 RMS= 0.93239E-03 Markov E=    -419.6329367     t=   847753.9
Qu     211311 E=     -398.1229630842 steps=  673 RMS= 0.95702E-03 Markov E=    -419.7720216     t=   847756.5
Qu     211312 E=     -419.8514197811 steps=  382 RMS= 0.97148E-03 Markov E=    -419.7720216     t=   847757.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211313  did not converge
Qu     211313 E=   557867.8728837252 steps= 4396 RMS= 0.68258E-02 Markov E=    -419.8514198     t=   847780.8
Qu     211314 E=     -419.8514018083 steps=  292 RMS= 0.93738E-03 Markov E=    -419.8514198     t=   847781.6
Qu     211315 E=     -413.0226402273 steps=  515 RMS= 0.94317E-03 Markov E=    -419.8514018     t=   847783.4
Qu     211316 E=     -414.8741327927 steps=  474 RMS= 0.99852E-03 Markov E=    -419.8514018     t=   847785.0
Qu     211317 E=     -420.5093875932 steps=  356 RMS= 0.97298E-03 Markov E=    -419.8514018     t=   847786.0
Qu     211318 E=     -419.7265637409 steps=  288 RMS= 0.99463E-03 Markov E=    -420.5093876     t=   847786.7
Qu     211319 E=     -401.2993740335 steps=  448 RMS= 0.82755E-03 Markov E=    -419.7265637     t=   847788.2
Qu     211320 E=     -419.7265626369 steps=  448 RMS= 0.91983E-03 Markov E=    -419.7265637     t=   847789.6
Qu     211321 E=     -419.7265730933 steps=  272 RMS= 0.96266E-03 Markov E=    -419.7265626     t=   847790.3
Qu     211322 E=     -419.7265637610 steps=  382 RMS= 0.92431E-03 Markov E=    -419.7265731     t=   847791.5
Qu     211323 E=     -392.8830682943 steps=  639 RMS= 0.90160E-03 Markov E=    -419.7265638     t=   847793.9
Qu     211324 E=     -419.7265649162 steps=  369 RMS= 0.99201E-03 Markov E=    -419.7265638     t=   847795.0
Qu     211325 E=     -406.3607349569 steps=  459 RMS= 0.99253E-03 Markov E=    -419.7265649     t=   847796.5
Qu     211326 E=     -399.5747257128 steps=  633 RMS= 0.88207E-03 Markov E=    -419.7265649     t=   847798.8
Qu     211327 E=     -389.8003654411 steps=  690 RMS= 0.96862E-03 Markov E=    -419.7265649     t=   847801.5
Qu     211328 E=     -400.1535477487 steps=  637 RMS= 0.95003E-03 Markov E=    -419.7265649     t=   847804.0
Qu     211329 E=     -400.2298706927 steps=  541 RMS= 0.99132E-03 Markov E=    -419.7265649     t=   847805.9
Qu     211330 E=     -383.9695743760 steps=  619 RMS= 0.97348E-03 Markov E=    -419.7265649     t=   847808.2
Qu     211331 E=     -419.7265766184 steps=  303 RMS= 0.87969E-03 Markov E=    -419.7265649     t=   847809.0
Qu     211332 E=     -421.1760696706 steps=  401 RMS= 0.91819E-03 Markov E=    -419.7265766     t=   847810.2
Qu     211333 E=     -418.7350684295 steps=  407 RMS= 0.92817E-03 Markov E=    -421.1760697     t=   847811.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211334  did not converge
Qu     211334 E=   406217.6522238833 steps= 6508 RMS= 0.50406E-01 Markov E=    -418.7350684     t=   847847.6
Qu     211335 E=     -419.7265751321 steps=  328 RMS= 0.92837E-03 Markov E=    -418.7350684     t=   847848.5
Qu     211336 E=     -413.7166763339 steps=  451 RMS= 0.99349E-03 Markov E=    -419.7265751     t=   847849.9
Qu     211337 E=     -419.7265605415 steps=  319 RMS= 0.85064E-03 Markov E=    -419.7265751     t=   847850.8
Qu     211338 E=     -416.8977541479 steps=  409 RMS= 0.91139E-03 Markov E=    -419.7265605     t=   847852.1
Qu     211339 E=     -392.4832988424 steps=  711 RMS= 0.66049E-03 Markov E=    -416.8977541     t=   847855.0
Qu     211340 E=     -414.6664743299 steps=  502 RMS= 0.99731E-03 Markov E=    -416.8977541     t=   847856.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211341  did not converge
Qu     211341 E=  1066055.6124183800 steps= 4361 RMS= 0.15703E-01 Markov E=    -416.8977541     t=   847880.2
Qu     211342 E=     -417.9347770926 steps=  350 RMS= 0.93150E-03 Markov E=    -416.8977541     t=   847881.2
Qu     211343 E=     -414.7544571535 steps=  494 RMS= 0.91679E-03 Markov E=    -417.9347771     t=   847882.9
Qu     211344 E=     -415.1069958124 steps=  358 RMS= 0.83672E-03 Markov E=    -414.7544572     t=   847883.9
Qu     211345 E=     -413.0956513180 steps=  357 RMS= 0.98021E-03 Markov E=    -415.1069958     t=   847884.9
Qu     211346 E=     2069.3079158541 steps=  560 RMS= 0.79540E-03 Markov E=    -415.1069958     t=   847886.9
Qu     211347 E=     -414.2189842627 steps=  373 RMS= 0.98292E-03 Markov E=    -415.1069958     t=   847888.0
Qu     211348 E=     -410.7360009524 steps=  599 RMS= 0.87929E-03 Markov E=    -415.1069958     t=   847890.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211349  did not converge
Qu     211349 E=   563060.2932570486 steps= 5223 RMS= 0.92339E-02 Markov E=    -415.1069958     t=   847919.0
Qu     211350 E=     -408.0059919548 steps=  908 RMS= 0.81657E-03 Markov E=    -415.1069958     t=   847923.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211351 E=     -402.2424827159 steps=  697 RMS= 0.93760E-03 Markov E=    -415.1069958     t=   847925.7
Qu     211352 E=     -415.1070113162 steps=  363 RMS= 0.87439E-03 Markov E=    -415.1069958     t=   847926.7
Qu     211353 E=     -414.9388938601 steps=  381 RMS= 0.87619E-03 Markov E=    -415.1070113     t=   847927.9
Qu     211354 E=     -413.4509788168 steps=  448 RMS= 0.96551E-03 Markov E=    -414.9388939     t=   847929.3
Qu     211355 E=     1567.4335484073 steps=  508 RMS= 0.95995E-03 Markov E=    -414.9388939     t=   847931.0
Qu     211356 E=     -406.9099626191 steps=  455 RMS= 0.92958E-03 Markov E=    -414.9388939     t=   847932.5
Qu     211357 E=     -414.9388797778 steps=  345 RMS= 0.88042E-03 Markov E=    -414.9388939     t=   847933.5
Qu     211358 E=     -414.9627880024 steps=  700 RMS= 0.77642E-03 Markov E=    -414.9388798     t=   847936.3
Qu     211359 E=     -416.6130495352 steps=  436 RMS= 0.85831E-03 Markov E=    -414.9627880     t=   847937.6
Qu     211360 E=     -413.2785728613 steps=  748 RMS= 0.80384E-03 Markov E=    -416.6130495     t=   847940.6
Qu     211361 E=     -399.8410627876 steps=  687 RMS= 0.82953E-03 Markov E=    -416.6130495     t=   847943.4
Qu     211362 E=     -416.6130484330 steps=  483 RMS= 0.68373E-03 Markov E=    -416.6130495     t=   847945.0
Qu     211363 E=     3259.7833047694 steps=  742 RMS= 0.80134E-03 Markov E=    -416.6130484     t=   847948.0
Qu     211364 E=     -400.8210973857 steps=  481 RMS= 0.95430E-03 Markov E=    -416.6130484     t=   847949.6
Qu     211365 E=     2070.6586720706 steps=  697 RMS= 0.85739E-03 Markov E=    -416.6130484     t=   847952.3
Qu     211366 E=     -394.9693673522 steps=  527 RMS= 0.98267E-03 Markov E=    -416.6130484     t=   847954.1
Qu     211367 E=     -405.6808202796 steps=  439 RMS= 0.93264E-03 Markov E=    -416.6130484     t=   847955.5
Qu     211368 E=     -417.9506428368 steps=  423 RMS= 0.89759E-03 Markov E=    -416.6130484     t=   847956.8
Qu     211369 E=     -386.8621495868 steps=  884 RMS= 0.65046E-03 Markov E=    -417.9506428     t=   847960.6
Qu     211370 E=     -411.9259819526 steps= 1049 RMS= 0.53819E-03 Markov E=    -417.9506428     t=   847965.3
Qu     211371 E=     -413.7261522589 steps=  463 RMS= 0.99152E-03 Markov E=    -417.9506428     t=   847966.7
Qu     211372 E=     -393.4995137220 steps=  612 RMS= 0.99374E-03 Markov E=    -417.9506428     t=   847969.0
Qu     211373 E=     -410.4867141163 steps=  527 RMS= 0.79086E-03 Markov E=    -417.9506428     t=   847970.9
Qu     211374 E=     -409.6100715411 steps=  750 RMS= 0.82025E-03 Markov E=    -417.9506428     t=   847973.9
Qu     211375 E=     -417.9506504734 steps=  342 RMS= 0.75847E-03 Markov E=    -417.9506428     t=   847974.9
Qu     211376 E=     -396.3890295554 steps=  789 RMS= 0.99082E-03 Markov E=    -417.9506505     t=   847978.1
Qu     211377 E=     -417.9506329182 steps=  328 RMS= 0.93235E-03 Markov E=    -417.9506505     t=   847979.0
Qu     211378 E=     -406.6511836008 steps=  447 RMS= 0.96493E-03 Markov E=    -417.9506329     t=   847980.4
WARNING - Quench  211379  did not converge
Qu     211379 E=  1063512.5000753990 steps=10000 RMS= 0.73509E-01 Markov E=    -417.9506329     t=   848035.4
Qu     211380 E=     -403.5929623962 steps=  784 RMS= 0.88086E-03 Markov E=    -417.9506329     t=   848038.7
Qu     211381 E=     -417.9506513065 steps=  399 RMS= 0.96573E-03 Markov E=    -417.9506329     t=   848039.9
Qu     211382 E=     -417.9506403383 steps=  344 RMS= 0.99582E-03 Markov E=    -417.9506513     t=   848040.9
Qu     211383 E=     -418.2313009889 steps=  411 RMS= 0.84971E-03 Markov E=    -417.9506403     t=   848042.1
Qu     211384 E=     -410.0118905071 steps=  697 RMS= 0.83418E-03 Markov E=    -418.2313010     t=   848044.9
Qu     211385 E=     -395.7070240176 steps=  935 RMS= 0.70224E-03 Markov E=    -418.2313010     t=   848048.9
Qu     211386 E=     -414.9062539988 steps=  439 RMS= 0.93766E-03 Markov E=    -418.2313010     t=   848050.3
Qu     211387 E=     -414.9054250067 steps=  496 RMS= 0.84640E-03 Markov E=    -418.2313010     t=   848052.0
Qu     211388 E=     -419.3126283086 steps=  377 RMS= 0.93415E-03 Markov E=    -418.2313010     t=   848053.1
Qu     211389 E=     -419.8547443718 steps=  470 RMS= 0.96063E-03 Markov E=    -419.3126283     t=   848054.6
Qu     211390 E=     -408.5383319055 steps=  468 RMS= 0.88177E-03 Markov E=    -419.8547444     t=   848056.2
Qu     211391 E=     -405.9159460439 steps=  510 RMS= 0.98153E-03 Markov E=    -419.8547444     t=   848057.9
Qu     211392 E=     -416.0414288563 steps=  436 RMS= 0.66875E-03 Markov E=    -419.8547444     t=   848059.3
Qu     211393 E=     3267.8440776364 steps=  789 RMS= 0.82555E-03 Markov E=    -419.8547444     t=   848062.5
Qu     211394 E=     -408.4189494743 steps=  666 RMS= 0.93480E-03 Markov E=    -419.8547444     t=   848065.1
Qu     211395 E=     -419.8547474901 steps=  487 RMS= 0.93273E-03 Markov E=    -419.8547444     t=   848066.8
Qu     211396 E=     -419.8547434489 steps=  521 RMS= 0.90302E-03 Markov E=    -419.8547475     t=   848068.6
Qu     211397 E=     -401.7613281392 steps=  553 RMS= 0.94689E-03 Markov E=    -419.8547434     t=   848070.6
Qu     211398 E=     -416.0414290469 steps=  484 RMS= 0.88723E-03 Markov E=    -419.8547434     t=   848072.2
Qu     211399 E=     -402.3201809748 steps=  404 RMS= 0.80040E-03 Markov E=    -419.8547434     t=   848073.4
Qu     211400 E=     -409.3766226619 steps=  537 RMS= 0.84088E-03 Markov E=    -419.8547434     t=   848075.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     211401 E=     -410.3718139863 steps=  428 RMS= 0.88764E-03 Markov E=    -419.8547434     t=   848076.7
Qu     211402 E=     -416.0414237672 steps=  371 RMS= 0.89684E-03 Markov E=    -419.8547434     t=   848077.8
Qu     211403 E=     -416.0414205519 steps=  472 RMS= 0.97226E-03 Markov E=    -419.8547434     t=   848079.4
Qu     211404 E=     -396.2663607778 steps=  957 RMS= 0.60341E-03 Markov E=    -419.8547434     t=   848083.6
Qu     211405 E=     -419.8547354932 steps=  410 RMS= 0.92555E-03 Markov E=    -419.8547434     t=   848084.8
Qu     211406 E=     -416.7837897914 steps=  366 RMS= 0.81629E-03 Markov E=    -419.8547355     t=   848085.9
Qu     211407 E=     -416.0325369785 steps=  401 RMS= 0.90688E-03 Markov E=    -419.8547355     t=   848087.1
Qu     211408 E=     -415.1938645280 steps=  746 RMS= 0.51823E-03 Markov E=    -419.8547355     t=   848090.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211409  did not converge
Qu     211409 E=   562403.7457671993 steps= 6221 RMS= 0.27036E-01 Markov E=    -419.8547355     t=   848124.1
Qu     211410 E=     -407.3591043271 steps=  459 RMS= 0.92468E-03 Markov E=    -419.8547355     t=   848125.6
Qu     211411 E=     -413.7334106149 steps=  631 RMS= 0.96692E-03 Markov E=    -419.8547355     t=   848128.0
Qu     211412 E=     -416.0414183350 steps=  404 RMS= 0.73497E-03 Markov E=    -419.8547355     t=   848129.3
Qu     211413 E=     -418.8624045557 steps=  520 RMS= 0.97804E-03 Markov E=    -419.8547355     t=   848131.1
Qu     211414 E=     -419.8547397166 steps=  334 RMS= 0.91997E-03 Markov E=    -419.8547355     t=   848132.0
Qu     211415 E=     -419.8547490752 steps=  473 RMS= 0.68667E-03 Markov E=    -419.8547397     t=   848133.6
Qu     211416 E=     -415.0802677459 steps=  467 RMS= 0.86256E-03 Markov E=    -419.8547491     t=   848135.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211417  did not converge
Qu     211417 E=     -416.5497318735 steps=  985 RMS= 0.56393E-01 Markov E=    -419.8547491     t=   848139.5
Qu     211418 E=     -408.0244700826 steps=  342 RMS= 0.72939E-03 Markov E=    -419.8547491     t=   848140.5
Qu     211419 E=     -419.8547029222 steps=  325 RMS= 0.96631E-03 Markov E=    -419.8547491     t=   848141.4
Qu     211420 E=     -414.1716386552 steps=  417 RMS= 0.86364E-03 Markov E=    -419.8547029     t=   848142.6
Qu     211421 E=     -399.3278598464 steps=  682 RMS= 0.98734E-03 Markov E=    -419.8547029     t=   848145.3
Qu     211422 E=     -409.4992999115 steps=  349 RMS= 0.98373E-03 Markov E=    -419.8547029     t=   848146.3
Qu     211423 E=     -408.5383159212 steps=  417 RMS= 0.87693E-03 Markov E=    -419.8547029     t=   848147.5
Qu     211424 E=     -417.6796936512 steps=  455 RMS= 0.95104E-03 Markov E=    -419.8547029     t=   848149.0
Qu     211425 E=     -413.2644657659 steps=  526 RMS= 0.95006E-03 Markov E=    -417.6796937     t=   848150.8
Qu     211426 E=     -399.1025561906 steps=  404 RMS= 0.80019E-03 Markov E=    -417.6796937     t=   848152.0
Qu     211427 E=     -414.3321169568 steps=  429 RMS= 0.95439E-03 Markov E=    -417.6796937     t=   848153.4
Qu     211428 E=     -397.6960478961 steps=  660 RMS= 0.94822E-03 Markov E=    -417.6796937     t=   848155.9
Qu     211429 E=     -409.6429621115 steps=  400 RMS= 0.86466E-03 Markov E=    -417.6796937     t=   848157.1
Qu     211430 E=     -416.7837680076 steps=  355 RMS= 0.87957E-03 Markov E=    -417.6796937     t=   848158.2
Qu     211431 E=     -412.4099256588 steps=  469 RMS= 0.84496E-03 Markov E=    -417.6796937     t=   848159.7
Qu     211432 E=     -402.6984820778 steps=  752 RMS= 0.88102E-03 Markov E=    -417.6796937     t=   848162.7
Qu     211433 E=     -397.2561590739 steps=  539 RMS= 0.93230E-03 Markov E=    -417.6796937     t=   848164.6
Qu     211434 E=     -413.5370751318 steps=  404 RMS= 0.64882E-03 Markov E=    -417.6796937     t=   848165.8
Qu     211435 E=     -416.7837807252 steps=  413 RMS= 0.78331E-03 Markov E=    -413.5370751     t=   848167.1
Qu     211436 E=     -416.7837859344 steps=  345 RMS= 0.93893E-03 Markov E=    -416.7837807     t=   848168.1
Qu     211437 E=     -416.8125547017 steps=  701 RMS= 0.89881E-03 Markov E=    -416.7837859     t=   848170.9
Qu     211438 E=     -417.6312414598 steps=  468 RMS= 0.80749E-03 Markov E=    -416.8125547     t=   848172.5
Qu     211439 E=     -409.3792630814 steps=  348 RMS= 0.61826E-03 Markov E=    -417.6312415     t=   848173.5
Qu     211440 E=     -416.8126001578 steps=  488 RMS= 0.93021E-03 Markov E=    -417.6312415     t=   848175.1
Qu     211441 E=     -413.1778160694 steps=  478 RMS= 0.98779E-03 Markov E=    -417.6312415     t=   848176.7
Qu     211442 E=     -403.4029381394 steps=  549 RMS= 0.85627E-03 Markov E=    -417.6312415     t=   848178.7
Qu     211443 E=     -410.5334316090 steps=  378 RMS= 0.95977E-03 Markov E=    -417.6312415     t=   848179.9
Qu     211444 E=     -417.3785658824 steps=  366 RMS= 0.76702E-03 Markov E=    -417.6312415     t=   848180.9
Qu     211445 E=     -402.5997585864 steps=  623 RMS= 0.99299E-03 Markov E=    -417.3785659     t=   848183.3
Qu     211446 E=     -413.9483255713 steps=  350 RMS= 0.85109E-03 Markov E=    -417.3785659     t=   848184.3
Qu     211447 E=   148444.0386468457 steps= 4011 RMS= 0.92051E-03 Markov E=    -417.3785659     t=   848205.0
Qu     211448 E=     -390.7918432708 steps=  649 RMS= 0.84122E-03 Markov E=    -417.3785659     t=   848207.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211449  did not converge
Qu     211449 E=   161524.9706917823 steps= 5418 RMS= 0.25686E-02 Markov E=    -417.3785659     t=   848236.4
Qu     211450 E=     -412.1824413078 steps=  513 RMS= 0.85158E-03 Markov E=    -417.3785659     t=   848238.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211451 E=     -397.5834068118 steps=  734 RMS= 0.97948E-03 Markov E=    -417.3785659     t=   848241.2
Qu     211452 E=     -413.8529015811 steps=  500 RMS= 0.95108E-03 Markov E=    -417.3785659     t=   848242.9
Qu     211453 E=     -415.6834605734 steps=  498 RMS= 0.97006E-03 Markov E=    -417.3785659     t=   848244.6
Qu     211454 E=     -415.1437153001 steps=  362 RMS= 0.99758E-03 Markov E=    -415.6834606     t=   848245.6
Qu     211455 E=     -410.5190379357 steps=  488 RMS= 0.93329E-03 Markov E=    -415.1437153     t=   848247.2
Qu     211456 E=     -413.5665912095 steps=  335 RMS= 0.92016E-03 Markov E=    -415.1437153     t=   848248.1
Qu     211457 E=     -413.5665791447 steps=  454 RMS= 0.96019E-03 Markov E=    -413.5665912     t=   848249.6
Qu     211458 E=     -397.4072400596 steps=  536 RMS= 0.92088E-03 Markov E=    -413.5665791     t=   848251.4
Qu     211459 E=     -413.9483152599 steps=  319 RMS= 0.88960E-03 Markov E=    -413.5665791     t=   848252.3
Qu     211460 E=     -407.5462411116 steps=  654 RMS= 0.85650E-03 Markov E=    -413.9483153     t=   848254.7
Qu     211461 E=     -405.9190280088 steps=  626 RMS= 0.99161E-03 Markov E=    -413.9483153     t=   848257.1
Qu     211462 E=     -394.6071569359 steps=  738 RMS= 0.94183E-03 Markov E=    -413.9483153     t=   848259.9
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211463  did not converge
Qu     211463 E=  1006200.1341535590 steps= 7987 RMS= 0.19989E-01 Markov E=    -413.9483153     t=   848304.2
Qu     211464 E=     -416.4354103254 steps=  400 RMS= 0.83061E-03 Markov E=    -413.9483153     t=   848305.4
Qu     211465 E=     -414.2125636712 steps=  360 RMS= 0.98336E-03 Markov E=    -416.4354103     t=   848306.4
Qu     211466 E=     -415.7641061911 steps=  324 RMS= 0.85571E-03 Markov E=    -416.4354103     t=   848307.3
Qu     211467 E=     -415.7641177848 steps=  507 RMS= 0.85728E-03 Markov E=    -415.7641062     t=   848309.0
Qu     211468 E=     -408.5511104933 steps=  397 RMS= 0.94658E-03 Markov E=    -415.7641178     t=   848310.2
Qu     211469 E=     -402.1992762660 steps=  510 RMS= 0.95423E-03 Markov E=    -415.7641178     t=   848312.0
Qu     211470 E=     -414.2125578170 steps=  327 RMS= 0.89698E-03 Markov E=    -415.7641178     t=   848312.8
Qu     211471 E=     -413.5665972561 steps=  558 RMS= 0.85755E-03 Markov E=    -414.2125578     t=   848314.9
Qu     211472 E=     -416.5887838289 steps=  346 RMS= 0.82665E-03 Markov E=    -413.5665973     t=   848315.8
Qu     211473 E=     -395.7007326082 steps=  885 RMS= 0.74917E-03 Markov E=    -416.5887838     t=   848319.6
Qu     211474 E=     -413.3340527321 steps=  677 RMS= 0.92055E-03 Markov E=    -416.5887838     t=   848322.2
Qu     211475 E=     -392.6876653443 steps=  679 RMS= 0.93821E-03 Markov E=    -416.5887838     t=   848324.9
Qu     211476 E=     -415.3167800865 steps=  443 RMS= 0.95088E-03 Markov E=    -416.5887838     t=   848326.3
Qu     211477 E=     -413.2456557872 steps=  633 RMS= 0.96549E-03 Markov E=    -416.5887838     t=   848328.8
Qu     211478 E=     -391.5325435777 steps=  654 RMS= 0.69039E-03 Markov E=    -416.5887838     t=   848331.3
Qu     211479 E=     -418.3834676156 steps=  372 RMS= 0.84402E-03 Markov E=    -416.5887838     t=   848332.4
Qu     211480 E=     -408.3292606606 steps=  357 RMS= 0.77007E-03 Markov E=    -418.3834676     t=   848333.4
Qu     211481 E=     -388.7520276343 steps=  810 RMS= 0.95558E-03 Markov E=    -418.3834676     t=   848336.8
Qu     211482 E=     -408.9811456999 steps=  251 RMS= 0.91022E-03 Markov E=    -418.3834676     t=   848337.5
Qu     211483 E=     -415.3644395113 steps=  349 RMS= 0.99841E-03 Markov E=    -418.3834676     t=   848338.5
Qu     211484 E=     -410.5094452279 steps=  564 RMS= 0.97148E-03 Markov E=    -418.3834676     t=   848340.5
Qu     211485 E=     -403.5681170219 steps=  568 RMS= 0.79188E-03 Markov E=    -418.3834676     t=   848342.6
Qu     211486 E=     -405.7780284594 steps=  473 RMS= 0.84900E-03 Markov E=    -418.3834676     t=   848344.2
Qu     211487 E=     -412.9205515552 steps=  362 RMS= 0.96013E-03 Markov E=    -418.3834676     t=   848345.2
Qu     211488 E=     -418.3834607605 steps=  280 RMS= 0.97004E-03 Markov E=    -418.3834676     t=   848346.0
Qu     211489 E=     -411.3665027298 steps=  454 RMS= 0.82184E-03 Markov E=    -418.3834608     t=   848347.4
Qu     211490 E=     -418.3834563061 steps=  266 RMS= 0.95681E-03 Markov E=    -418.3834608     t=   848348.1
Qu     211491 E=     -385.4521603283 steps=  468 RMS= 0.95863E-03 Markov E=    -418.3834563     t=   848349.6
Qu     211492 E=     -408.8635988708 steps=  470 RMS= 0.88352E-03 Markov E=    -418.3834563     t=   848351.2
Qu     211493 E=     -418.3834625743 steps=  308 RMS= 0.93898E-03 Markov E=    -418.3834563     t=   848352.0
Qu     211494 E=     -400.1135866670 steps=  568 RMS= 0.86450E-03 Markov E=    -418.3834626     t=   848354.0
Qu     211495 E=     -412.5546733083 steps=  489 RMS= 0.97786E-03 Markov E=    -418.3834626     t=   848355.7
Qu     211496 E=     -420.6168530521 steps=  656 RMS= 0.96423E-03 Markov E=    -418.3834626     t=   848358.2
Qu     211497 E=     -406.6361299510 steps=  611 RMS= 0.67240E-03 Markov E=    -420.6168531     t=   848360.5
Qu     211498 E=     -408.9899952505 steps=  444 RMS= 0.73680E-03 Markov E=    -420.6168531     t=   848361.9
Qu     211499 E=     -413.0755322416 steps=  382 RMS= 0.97751E-03 Markov E=    -420.6168531     t=   848363.0
Qu     211500 E=     -421.5435819622 steps=  300 RMS= 0.89756E-03 Markov E=    -420.6168531     t=   848363.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     211501 E=     -394.0669099145 steps=  658 RMS= 0.94868E-03 Markov E=    -421.5435820     t=   848366.4
Qu     211502 E=     -416.5800112819 steps=  360 RMS= 0.95566E-03 Markov E=    -421.5435820     t=   848367.4
Qu     211503 E=     -406.9820985346 steps=  545 RMS= 0.98775E-03 Markov E=    -421.5435820     t=   848369.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211504  did not converge
Qu     211504 E=  1004232.6483175600 steps= 6381 RMS= 0.26128E-01 Markov E=    -421.5435820     t=   848404.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211505  did not converge
Qu     211505 E=   413660.5532084735 steps= 3904 RMS= 0.29701E-01 Markov E=    -421.5435820     t=   848426.4
Qu     211506 E=     -396.1714456660 steps=  639 RMS= 0.80546E-03 Markov E=    -421.5435820     t=   848428.8
Qu     211507 E=     -413.5003635487 steps=  376 RMS= 0.95003E-03 Markov E=    -421.5435820     t=   848429.9
Qu     211508 E=     -410.9625374519 steps=  406 RMS= 0.92071E-03 Markov E=    -421.5435820     t=   848431.1
Qu     211509 E=     -417.1841982029 steps=  733 RMS= 0.83168E-03 Markov E=    -421.5435820     t=   848434.1
Qu     211510 E=     -393.3964441583 steps=  498 RMS= 0.91983E-03 Markov E=    -421.5435820     t=   848435.8
Qu     211511 E=     -412.7798230559 steps=  460 RMS= 0.98340E-03 Markov E=    -421.5435820     t=   848437.3
Qu     211512 E=     -392.6884678718 steps=  481 RMS= 0.77443E-03 Markov E=    -421.5435820     t=   848438.9
Qu     211513 E=     -385.9986321374 steps=  606 RMS= 0.93724E-03 Markov E=    -421.5435820     t=   848441.1
Qu     211514 E=     -407.7247309467 steps=  371 RMS= 0.87070E-03 Markov E=    -421.5435820     t=   848442.2
Qu     211515 E=     -417.1439772285 steps=  394 RMS= 0.98437E-03 Markov E=    -421.5435820     t=   848443.4
Qu     211516 E=     -411.0901332846 steps=  637 RMS= 0.80003E-03 Markov E=    -421.5435820     t=   848445.9
Qu     211517 E=     -410.8332567271 steps=  448 RMS= 0.96627E-03 Markov E=    -421.5435820     t=   848447.3
Qu     211518 E=     -414.7685354605 steps=  333 RMS= 0.59696E-03 Markov E=    -421.5435820     t=   848448.2
Qu     211519 E=     -418.4660447941 steps=  439 RMS= 0.99506E-03 Markov E=    -421.5435820     t=   848449.6
Qu     211520 E=     2083.4002193167 steps=  648 RMS= 0.90982E-03 Markov E=    -421.5435820     t=   848452.0
Qu     211521 E=     -413.5003592265 steps=  365 RMS= 0.97655E-03 Markov E=    -421.5435820     t=   848453.0
Qu     211522 E=     -413.5750911616 steps=  311 RMS= 0.81563E-03 Markov E=    -421.5435820     t=   848453.9
Qu     211523 E=     -408.6770019882 steps=  378 RMS= 0.91401E-03 Markov E=    -421.5435820     t=   848455.0
Qu     211524 E=     -420.3223360582 steps=  306 RMS= 0.94099E-03 Markov E=    -421.5435820     t=   848455.8
Qu     211525 E=     -412.0079254307 steps=  433 RMS= 0.95245E-03 Markov E=    -421.5435820     t=   848457.2
Qu     211526 E=     -402.0515536870 steps=  459 RMS= 0.99529E-03 Markov E=    -421.5435820     t=   848458.7
Qu     211527 E=     -397.2664696094 steps=  480 RMS= 0.85171E-03 Markov E=    -421.5435820     t=   848460.2
Qu     211528 E=     -402.4105668056 steps=  462 RMS= 0.91569E-03 Markov E=    -421.5435820     t=   848461.7
Qu     211529 E=     -416.8723504555 steps=  287 RMS= 0.98454E-03 Markov E=    -421.5435820     t=   848462.5
Qu     211530 E=     -413.8616534152 steps=  851 RMS= 0.78702E-03 Markov E=    -421.5435820     t=   848466.1
Qu     211531 E=     -410.7820730155 steps=  345 RMS= 0.95003E-03 Markov E=    -421.5435820     t=   848467.1
Qu     211532 E=     -396.9850287142 steps=  660 RMS= 0.97118E-03 Markov E=    -421.5435820     t=   848469.6
Qu     211533 E=     -404.9695830213 steps=  524 RMS= 0.89685E-03 Markov E=    -421.5435820     t=   848471.4
Qu     211534 E=     -410.8332580265 steps=  459 RMS= 0.87921E-03 Markov E=    -421.5435820     t=   848472.9
Qu     211535 E=     -404.8815977831 steps=  604 RMS= 0.93337E-03 Markov E=    -421.5435820     t=   848475.2
Qu     211536 E=     -407.9041618673 steps=  371 RMS= 0.86158E-03 Markov E=    -421.5435820     t=   848476.3
WARNING - Quench  211537  did not converge
Qu     211537 E=   972394.5492281684 steps=10000 RMS=  3.3978     Markov E=    -421.5435820     t=   848530.6
Qu     211538 E=     -399.6399259540 steps=  446 RMS= 0.90693E-03 Markov E=    -421.5435820     t=   848532.0
Qu     211539 E=     -393.9767566614 steps=  614 RMS= 0.84427E-03 Markov E=    -421.5435820     t=   848534.2
Qu     211540 E=     -418.9398674505 steps=  322 RMS= 0.92141E-03 Markov E=    -421.5435820     t=   848535.1
Qu     211541 E=     -418.9398825139 steps=  307 RMS= 0.99254E-03 Markov E=    -418.9398675     t=   848535.9
Qu     211542 E=     -409.0375357215 steps=  650 RMS= 0.61830E-03 Markov E=    -418.9398825     t=   848538.4
Qu     211543 E=     -418.9398763887 steps=  287 RMS= 0.86745E-03 Markov E=    -418.9398825     t=   848539.2
Qu     211544 E=     -408.7642789284 steps=  450 RMS= 0.88233E-03 Markov E=    -418.9398764     t=   848540.7
Qu     211545 E=     -409.3096213095 steps=  521 RMS= 0.82850E-03 Markov E=    -418.9398764     t=   848542.5
Qu     211546 E=     -418.0059204241 steps=  332 RMS= 0.94696E-03 Markov E=    -418.9398764     t=   848543.4
Qu     211547 E=     -412.1569494508 steps=  442 RMS= 0.87498E-03 Markov E=    -418.0059204     t=   848544.9
Qu     211548 E=     -413.2708927423 steps=  362 RMS= 0.81688E-03 Markov E=    -418.0059204     t=   848545.9
Qu     211549 E=     -420.3223599951 steps=  336 RMS= 0.90026E-03 Markov E=    -418.0059204     t=   848546.8
Qu     211550 E=     -417.2747025418 steps=  651 RMS= 0.85874E-03 Markov E=    -420.3223600     t=   848549.4
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211551 E=     -416.8723427195 steps=  352 RMS= 0.96159E-03 Markov E=    -420.3223600     t=   848550.4
Qu     211552 E=     -420.1879820617 steps=  381 RMS= 0.99082E-03 Markov E=    -416.8723427     t=   848551.5
Qu     211553 E=     -415.2347769758 steps=  570 RMS= 0.90858E-03 Markov E=    -420.1879821     t=   848553.6
Qu     211554 E=     -411.1052672734 steps=  743 RMS= 0.78735E-03 Markov E=    -420.1879821     t=   848556.7
Qu     211555 E=     -406.4053232326 steps=  706 RMS= 0.92787E-03 Markov E=    -420.1879821     t=   848559.5
Qu     211556 E=     -407.9041538202 steps=  325 RMS= 0.98556E-03 Markov E=    -420.1879821     t=   848560.4
Qu     211557 E=     -412.9164261335 steps=  384 RMS= 0.93999E-03 Markov E=    -420.1879821     t=   848561.5
Qu     211558 E=     -416.3291508382 steps=  515 RMS= 0.78488E-03 Markov E=    -420.1879821     t=   848563.3
Qu     211559 E=     -420.1879790416 steps=  396 RMS= 0.99375E-03 Markov E=    -420.1879821     t=   848564.5
Qu     211560 E=     -420.1879578534 steps=  306 RMS= 0.98725E-03 Markov E=    -420.1879790     t=   848565.4
Qu     211561 E=     -397.9558231565 steps=  683 RMS= 0.88351E-03 Markov E=    -420.1879579     t=   848568.1
Qu     211562 E=     -403.1072804825 steps=  640 RMS= 0.75643E-03 Markov E=    -420.1879579     t=   848570.4
Qu     211563 E=     -401.5165001520 steps=  449 RMS= 0.95081E-03 Markov E=    -420.1879579     t=   848571.8
Qu     211564 E=     -412.2226395710 steps=  610 RMS= 0.86697E-03 Markov E=    -420.1879579     t=   848574.1
Qu     211565 E=     -411.5751027870 steps=  463 RMS= 0.93445E-03 Markov E=    -420.1879579     t=   848575.6
Qu     211566 E=     -411.1151852422 steps=  681 RMS= 0.99385E-03 Markov E=    -420.1879579     t=   848578.3
Qu     211567 E=     -418.2469240980 steps=  305 RMS= 0.96359E-03 Markov E=    -420.1879579     t=   848579.1
Qu     211568 E=     -411.1382195241 steps=  417 RMS= 0.97643E-03 Markov E=    -420.1879579     t=   848580.4
Qu     211569 E=     -406.2312561323 steps=  556 RMS= 0.97263E-03 Markov E=    -420.1879579     t=   848582.5
Qu     211570 E=     -420.1879803957 steps=  322 RMS= 0.96009E-03 Markov E=    -420.1879579     t=   848583.4
Qu     211571 E=     -410.7878268980 steps=  486 RMS= 0.76683E-03 Markov E=    -420.1879804     t=   848585.0
Qu     211572 E=     -416.8723627214 steps=  385 RMS= 0.80224E-03 Markov E=    -420.1879804     t=   848586.2
Qu     211573 E=     -412.1569435283 steps=  391 RMS= 0.93554E-03 Markov E=    -420.1879804     t=   848587.3
Qu     211574 E=     -418.2469246586 steps=  384 RMS= 0.90217E-03 Markov E=    -420.1879804     t=   848588.5
Qu     211575 E=     -416.3291540717 steps=  550 RMS= 0.89623E-03 Markov E=    -418.2469247     t=   848590.5
Qu     211576 E=     -417.5546223971 steps=  506 RMS= 0.88081E-03 Markov E=    -416.3291541     t=   848592.2
Qu     211577 E=     -417.5546158033 steps=  340 RMS= 0.94049E-03 Markov E=    -417.5546224     t=   848593.2
Qu     211578 E=     -415.7033262327 steps=  307 RMS= 0.81495E-03 Markov E=    -417.5546158     t=   848594.0
Qu     211579 E=     -415.7033230203 steps=  345 RMS= 0.79478E-03 Markov E=    -415.7033262     t=   848595.0
Qu     211580 E=     -397.0732647133 steps=  589 RMS= 0.79553E-03 Markov E=    -415.7033230     t=   848597.2
Qu     211581 E=     -415.7033199701 steps=  389 RMS= 0.96930E-03 Markov E=    -415.7033230     t=   848598.3
Qu     211582 E=     -405.3276994254 steps=  444 RMS= 0.97758E-03 Markov E=    -415.7033200     t=   848599.7
Qu     211583 E=     -415.7033183490 steps=  350 RMS= 0.74208E-03 Markov E=    -415.7033200     t=   848600.7
Qu     211584 E=     -417.5546267774 steps=  343 RMS= 0.98407E-03 Markov E=    -415.7033183     t=   848601.7
Qu     211585 E=     -417.5546314845 steps=  334 RMS= 0.78274E-03 Markov E=    -417.5546268     t=   848602.6
Qu     211586 E=     -415.7033286552 steps=  389 RMS= 0.97856E-03 Markov E=    -417.5546315     t=   848603.8
Qu     211587 E=     2068.0198784346 steps=  557 RMS= 0.67960E-03 Markov E=    -417.5546315     t=   848605.8
Qu     211588 E=     -417.5546330089 steps=  335 RMS= 0.91468E-03 Markov E=    -417.5546315     t=   848606.7
Qu     211589 E=     -409.7537527317 steps=  583 RMS= 0.89789E-03 Markov E=    -417.5546330     t=   848608.9
Qu     211590 E=     -402.8367292235 steps=  740 RMS= 0.96645E-03 Markov E=    -417.5546330     t=   848611.9
Qu     211591 E=     -399.0057214823 steps=  505 RMS= 0.99675E-03 Markov E=    -417.5546330     t=   848613.6
Qu     211592 E=     -412.9200527684 steps=  360 RMS= 0.70920E-03 Markov E=    -417.5546330     t=   848614.7
Qu     211593 E=     -415.7033244620 steps=  446 RMS= 0.93690E-03 Markov E=    -417.5546330     t=   848616.1
Qu     211594 E=     -394.3693139985 steps=  427 RMS= 0.86414E-03 Markov E=    -415.7033245     t=   848617.4
Qu     211595 E=     -414.3070104200 steps=  414 RMS= 0.78149E-03 Markov E=    -415.7033245     t=   848618.7
Qu     211596 E=     -412.4569976198 steps=  547 RMS= 0.97287E-03 Markov E=    -414.3070104     t=   848620.6
Qu     211597 E=     -413.0689863340 steps=  449 RMS= 0.99438E-03 Markov E=    -412.4569976     t=   848622.1
Qu     211598 E=     -410.7749048551 steps=  608 RMS= 0.90844E-03 Markov E=    -413.0689863     t=   848624.4
Qu     211599 E=     -396.0014720135 steps=  663 RMS= 0.94124E-03 Markov E=    -413.0689863     t=   848627.0
Qu     211600 E=     -403.4212449636 steps=  639 RMS= 0.94749E-03 Markov E=    -413.0689863     t=   848629.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     211601 E=     -411.3862954681 steps=  496 RMS= 0.81201E-03 Markov E=    -413.0689863     t=   848631.2
Qu     211602 E=     -404.4312041078 steps=  606 RMS= 0.89197E-03 Markov E=    -413.0689863     t=   848633.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211603  did not converge
Qu     211603 E=   557931.8736946807 steps= 6378 RMS= 0.24597E-01 Markov E=    -413.0689863     t=   848667.2
Qu     211604 E=     -392.7864851215 steps=  515 RMS= 0.74051E-03 Markov E=    -413.0689863     t=   848668.9
Qu     211605 E=     -411.4260960193 steps=  476 RMS= 0.67319E-03 Markov E=    -413.0689863     t=   848670.5
Qu     211606 E=     -410.1703704136 steps=  393 RMS= 0.97655E-03 Markov E=    -413.0689863     t=   848671.7
Qu     211607 E=     -413.0689690692 steps=  334 RMS= 0.89792E-03 Markov E=    -413.0689863     t=   848672.7
Qu     211608 E=     -410.1703840336 steps=  372 RMS= 0.82693E-03 Markov E=    -413.0689691     t=   848673.7
Qu     211609 E=     -407.6102019199 steps=  772 RMS= 0.79087E-03 Markov E=    -410.1703840     t=   848676.8
Qu     211610 E=     -387.2984269635 steps=  509 RMS= 0.95746E-03 Markov E=    -410.1703840     t=   848678.5
Qu     211611 E=     -413.0689806559 steps=  429 RMS= 0.92124E-03 Markov E=    -410.1703840     t=   848679.9
Qu     211612 E=     -404.4310222372 steps=  519 RMS= 0.93829E-03 Markov E=    -413.0689807     t=   848681.6
Qu     211613 E=     -380.4526708446 steps=  635 RMS= 0.91516E-03 Markov E=    -413.0689807     t=   848684.0
Qu     211614 E=     -413.0690073086 steps=  694 RMS= 0.90697E-03 Markov E=    -413.0689807     t=   848686.8
Qu     211615 E=     -404.4682735251 steps=  457 RMS= 0.77610E-03 Markov E=    -413.0690073     t=   848688.3
Qu     211616 E=     -403.9998911164 steps=  460 RMS= 0.99881E-03 Markov E=    -413.0690073     t=   848689.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211617  did not converge
Qu     211617 E=   563063.2277425226 steps= 9160 RMS= 0.12951E-01 Markov E=    -413.0690073     t=   848740.9
Qu     211618 E=     -413.0692002419 steps=  545 RMS= 0.86604E-03 Markov E=    -413.0690073     t=   848742.9
Qu     211619 E=     -412.4583561276 steps=  433 RMS= 0.87597E-03 Markov E=    -413.0692002     t=   848744.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211620  did not converge
Qu     211620 E=   926682.5271801626 steps= 9868 RMS= 0.15880E-01 Markov E=    -413.0692002     t=   848799.0
Qu     211621 E=     2967.8217529917 steps=  493 RMS= 0.85520E-03 Markov E=    -413.0692002     t=   848800.6
Qu     211622 E=     -413.0065459119 steps=  565 RMS= 0.84752E-03 Markov E=    -413.0692002     t=   848802.6
Qu     211623 E=     -402.4117487793 steps=  687 RMS= 0.77699E-03 Markov E=    -413.0065459     t=   848805.4
Qu     211624 E=     -413.0701349804 steps=  652 RMS= 0.91982E-03 Markov E=    -413.0065459     t=   848807.9
Qu     211625 E=     -413.7315179508 steps=  386 RMS= 0.80710E-03 Markov E=    -413.0701350     t=   848809.1
Qu     211626 E=     -394.3860243666 steps=  796 RMS= 0.84103E-03 Markov E=    -413.7315180     t=   848812.4
Qu     211627 E=     -417.5546382759 steps=  531 RMS= 0.94065E-03 Markov E=    -413.7315180     t=   848814.3
WARNING - Quench  211628  did not converge
Qu     211628 E=  1032250.7430982980 steps=10000 RMS= 0.38198     Markov E=    -417.5546383     t=   848869.3
Qu     211629 E=     -417.5546361724 steps=  462 RMS= 0.71404E-03 Markov E=    -417.5546383     t=   848870.8
Qu     211630 E=     -417.5546163223 steps=  405 RMS= 0.94388E-03 Markov E=    -417.5546362     t=   848872.0
Qu     211631 E=     -419.9861627800 steps=  434 RMS= 0.99565E-03 Markov E=    -417.5546163     t=   848873.4
Qu     211632 E=     3297.7430320595 steps=  651 RMS= 0.83656E-03 Markov E=    -419.9861628     t=   848875.9
Qu     211633 E=     -419.7229986956 steps=  422 RMS= 0.88502E-03 Markov E=    -419.9861628     t=   848877.2
Qu     211634 E=     -397.1452431219 steps= 1291 RMS= 0.91011E-03 Markov E=    -419.7229987     t=   848883.3
Qu     211635 E=     -398.4939865524 steps=  755 RMS= 0.97491E-03 Markov E=    -419.7229987     t=   848886.4
Qu     211636 E=     -399.2332796958 steps=  340 RMS= 0.92511E-03 Markov E=    -419.7229987     t=   848887.4
Qu     211637 E=     -417.9240214406 steps=  360 RMS= 0.94603E-03 Markov E=    -419.7229987     t=   848888.4
Qu     211638 E=     -412.3128764974 steps=  381 RMS= 0.84900E-03 Markov E=    -419.7229987     t=   848889.5
Qu     211639 E=     -416.8879125006 steps=  749 RMS= 0.95999E-03 Markov E=    -419.7229987     t=   848892.6
Qu     211640 E=     -414.9840917760 steps=  416 RMS= 0.84701E-03 Markov E=    -419.7229987     t=   848893.9
Qu     211641 E=     -417.3052190741 steps=  475 RMS= 0.91847E-03 Markov E=    -419.7229987     t=   848895.4
Qu     211642 E=     -395.1815799768 steps=  669 RMS= 0.93559E-03 Markov E=    -419.7229987     t=   848898.0
Qu     211643 E=     -413.4498228542 steps=  498 RMS= 0.92512E-03 Markov E=    -419.7229987     t=   848899.7
Qu     211644 E=     -419.9861714402 steps=  513 RMS= 0.89807E-03 Markov E=    -419.7229987     t=   848901.5
Qu     211645 E=     -396.2894785906 steps=  814 RMS= 0.79185E-03 Markov E=    -419.9861714     t=   848904.8
Qu     211646 E=     -410.4788524492 steps=  432 RMS= 0.82094E-03 Markov E=    -419.9861714     t=   848906.2
Qu     211647 E=     -412.3128585349 steps=  458 RMS= 0.86250E-03 Markov E=    -419.9861714     t=   848907.7
Qu     211648 E=     -394.6771030659 steps=  700 RMS= 0.86867E-03 Markov E=    -419.9861714     t=   848910.4
Qu     211649 E=     -396.9170391361 steps= 1111 RMS= 0.95199E-03 Markov E=    -419.9861714     t=   848915.4
Qu     211650 E=     -412.3128647322 steps=  462 RMS= 0.88140E-03 Markov E=    -419.9861714     t=   848916.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211651 E=     -412.3128710678 steps=  473 RMS= 0.87198E-03 Markov E=    -419.9861714     t=   848918.5
Qu     211652 E=     -419.9861527511 steps=  322 RMS= 0.79643E-03 Markov E=    -419.9861714     t=   848919.3
Qu     211653 E=     -419.9861670828 steps=  353 RMS= 0.76797E-03 Markov E=    -419.9861528     t=   848920.3
Qu     211654 E=     -394.6346193133 steps=  761 RMS= 0.81603E-03 Markov E=    -419.9861671     t=   848923.4
Qu     211655 E=     -401.8956624083 steps=  539 RMS= 0.77021E-03 Markov E=    -419.9861671     t=   848925.3
Qu     211656 E=     -393.1404008230 steps=  717 RMS= 0.97368E-03 Markov E=    -419.9861671     t=   848928.1
Qu     211657 E=     -419.9861702826 steps=  378 RMS= 0.59885E-03 Markov E=    -419.9861671     t=   848929.2
Qu     211658 E=     -397.7361671046 steps=  660 RMS= 0.84952E-03 Markov E=    -419.9861703     t=   848931.8
Qu     211659 E=     -412.3128713433 steps=  427 RMS= 0.95563E-03 Markov E=    -419.9861703     t=   848933.1
Qu     211660 E=     -410.4788623883 steps=  406 RMS= 0.97505E-03 Markov E=    -419.9861703     t=   848934.3
Qu     211661 E=     -394.3061283311 steps=  634 RMS= 0.76586E-03 Markov E=    -419.9861703     t=   848936.8
Qu     211662 E=     -419.4466477201 steps=  470 RMS= 0.77903E-03 Markov E=    -419.9861703     t=   848938.4
Qu     211663 E=     -418.0967323568 steps=  473 RMS= 0.85268E-03 Markov E=    -419.4466477     t=   848939.9
Qu     211664 E=     -422.3025196769 steps=  491 RMS= 0.86479E-03 Markov E=    -419.4466477     t=   848941.6
Qu     211665 E=     -422.3025270845 steps=  335 RMS= 0.92040E-03 Markov E=    -422.3025197     t=   848942.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211666  did not converge
Qu     211666 E=   402378.0829661238 steps= 3614 RMS= 0.31542E-01 Markov E=    -422.3025271     t=   848962.1
Qu     211667 E=     -414.1576543715 steps=  368 RMS= 0.90893E-03 Markov E=    -422.3025271     t=   848963.1
Qu     211668 E=     -415.0767886046 steps=  438 RMS= 0.95214E-03 Markov E=    -422.3025271     t=   848964.5
Qu     211669 E=     -410.6366713161 steps=  652 RMS= 0.96543E-03 Markov E=    -422.3025271     t=   848967.1
Qu     211670 E=     -415.8125330360 steps=  428 RMS= 0.83296E-03 Markov E=    -422.3025271     t=   848968.4
Qu     211671 E=     -414.5385970097 steps=  398 RMS= 0.90945E-03 Markov E=    -422.3025271     t=   848969.6
Qu     211672 E=     -419.0353060565 steps=  329 RMS= 0.92049E-03 Markov E=    -422.3025271     t=   848970.5
Qu     211673 E=     -406.6003333078 steps=  499 RMS= 0.98836E-03 Markov E=    -422.3025271     t=   848972.2
Qu     211674 E=     -422.3025179794 steps=  284 RMS= 0.99028E-03 Markov E=    -422.3025271     t=   848973.0
Qu     211675 E=     -414.4067176811 steps=  413 RMS= 0.89949E-03 Markov E=    -422.3025180     t=   848974.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211676  did not converge
Qu     211676 E=   416614.0815804459 steps=  107 RMS=  6382.2     Markov E=    -422.3025180     t=   848975.1
TRP   2 in SEG  1 has failed the amide bond check with angle70.535 IICD=     6
 AMIDE BOND CHECK FAILED - discarding structure
Qu     211677 E=     -395.6080342825 steps=  575 RMS= 0.84919E-03 Markov E=    -422.3025180     t=   848977.2
Qu     211678 E=     -392.5519980256 steps=  503 RMS= 0.89493E-03 Markov E=    -422.3025180     t=   848978.8
Qu     211679 E=     -400.8441349464 steps=  920 RMS= 0.84789E-03 Markov E=    -422.3025180     t=   848982.6
Qu     211680 E=     -393.5841151937 steps=  771 RMS= 0.84704E-03 Markov E=    -422.3025180     t=   848985.7
Qu     211681 E=     -414.1445485787 steps=  363 RMS= 0.97040E-03 Markov E=    -422.3025180     t=   848986.8
Qu     211682 E=     -408.4730103076 steps=  484 RMS= 0.99952E-03 Markov E=    -422.3025180     t=   848988.4
Qu     211683 E=     -410.9217228301 steps=  463 RMS= 0.97826E-03 Markov E=    -422.3025180     t=   848989.9
Qu     211684 E=     -422.3025173623 steps=  393 RMS= 0.97463E-03 Markov E=    -422.3025180     t=   848991.1
Qu     211685 E=   147601.7897554655 steps= 3883 RMS= 0.96260E-03 Markov E=    -422.3025174     t=   849011.4
Qu     211686 E=     -400.5701061103 steps=  811 RMS= 0.94852E-03 Markov E=    -422.3025174     t=   849014.8
Qu     211687 E=     -419.8988675104 steps=  490 RMS= 0.82915E-03 Markov E=    -422.3025174     t=   849016.5
Qu     211688 E=     -413.8122907172 steps=  363 RMS= 0.84328E-03 Markov E=    -422.3025174     t=   849017.5
Qu     211689 E=     -392.2887415888 steps=  385 RMS= 0.87211E-03 Markov E=    -422.3025174     t=   849018.6
Qu     211690 E=     -404.5142865646 steps=  615 RMS= 0.81221E-03 Markov E=    -422.3025174     t=   849021.0
Qu     211691 E=     -412.9511252052 steps=  463 RMS= 0.93242E-03 Markov E=    -422.3025174     t=   849022.5
Qu     211692 E=     -419.0353045362 steps=  385 RMS= 0.98396E-03 Markov E=    -422.3025174     t=   849023.6
Qu     211693 E=     -414.8354620439 steps=  627 RMS= 0.95033E-03 Markov E=    -422.3025174     t=   849026.0
Qu     211694 E=     -421.1182088786 steps=  363 RMS= 0.76816E-03 Markov E=    -422.3025174     t=   849027.0
Qu     211695 E=     -415.1373101486 steps=  442 RMS= 0.90963E-03 Markov E=    -421.1182089     t=   849028.4
Qu     211696 E=     -419.6279988236 steps=  295 RMS= 0.99003E-03 Markov E=    -421.1182089     t=   849029.2
Qu     211697 E=     -419.4466209574 steps=  398 RMS= 0.85631E-03 Markov E=    -419.6279988     t=   849030.4
Qu     211698 E=     -410.2688281098 steps=  397 RMS= 0.90852E-03 Markov E=    -419.4466210     t=   849031.6
Qu     211699 E=     -418.0059139807 steps=  385 RMS= 0.99325E-03 Markov E=    -419.4466210     t=   849032.7
Qu     211700 E=     -414.2250133068 steps=  532 RMS= 0.95098E-03 Markov E=    -419.4466210     t=   849034.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     211701 E=     -419.4466213560 steps=  255 RMS= 0.90403E-03 Markov E=    -419.4466210     t=   849035.3
Qu     211702 E=     -422.0580559232 steps=  319 RMS= 0.94213E-03 Markov E=    -419.4466214     t=   849036.2
Qu     211703 E=     -401.7062055269 steps=  690 RMS= 0.60147E-03 Markov E=    -422.0580559     t=   849038.9
Qu     211704 E=     -417.5180128042 steps=  427 RMS= 0.80723E-03 Markov E=    -422.0580559     t=   849040.2
Qu     211705 E=     -417.9756030140 steps=  351 RMS= 0.80699E-03 Markov E=    -422.0580559     t=   849041.2
Qu     211706 E=     -419.4466277692 steps=  265 RMS= 0.97979E-03 Markov E=    -422.0580559     t=   849041.9
Qu     211707 E=     -422.0580716293 steps=  362 RMS= 0.84237E-03 Markov E=    -422.0580559     t=   849042.9
Qu     211708 E=     -412.0988662079 steps=  391 RMS= 0.93995E-03 Markov E=    -422.0580716     t=   849044.1
Qu     211709 E=     -409.0375462698 steps=  375 RMS= 0.86859E-03 Markov E=    -422.0580716     t=   849045.2
Qu     211710 E=     -420.1879771401 steps=  460 RMS= 0.98902E-03 Markov E=    -422.0580716     t=   849046.7
Qu     211711 E=     -418.2469283847 steps=  372 RMS= 0.98756E-03 Markov E=    -422.0580716     t=   849047.8
Qu     211712 E=     -403.0704566027 steps=  457 RMS= 0.93790E-03 Markov E=    -422.0580716     t=   849049.3
Qu     211713 E=     -406.5282601349 steps=  403 RMS= 0.87372E-03 Markov E=    -422.0580716     t=   849050.5
Qu     211714 E=     -410.7668356765 steps=  407 RMS= 0.93651E-03 Markov E=    -422.0580716     t=   849051.8
Qu     211715 E=     -391.3990388612 steps=  643 RMS= 0.81026E-03 Markov E=    -422.0580716     t=   849054.2
Qu     211716 E=     -417.9829250739 steps=  304 RMS= 0.98460E-03 Markov E=    -422.0580716     t=   849055.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211717  did not converge
Qu     211717 E=  1012913.5452922830 steps=  168 RMS=  695.82     Markov E=    -422.0580716     t=   849056.1
Qu     211718 E=     -410.5545196731 steps=  393 RMS= 0.98939E-03 Markov E=    -422.0580716     t=   849057.3
Qu     211719 E=     -406.2680125996 steps=  394 RMS= 0.94714E-03 Markov E=    -422.0580716     t=   849058.4
Qu     211720 E=     -422.0580711665 steps=  302 RMS= 0.87402E-03 Markov E=    -422.0580716     t=   849059.2
Qu     211721 E=     -405.8348715438 steps=  605 RMS= 0.80353E-03 Markov E=    -422.0580712     t=   849061.5
Qu     211722 E=     -411.6243455518 steps=  492 RMS= 0.96918E-03 Markov E=    -422.0580712     t=   849063.1
Qu     211723 E=     -418.3149059930 steps=  298 RMS= 0.86717E-03 Markov E=    -422.0580712     t=   849063.9
Qu     211724 E=     -417.9829281849 steps=  384 RMS= 0.99996E-03 Markov E=    -422.0580712     t=   849065.1
Qu     211725 E=     -423.2299264086 steps=  328 RMS= 0.84607E-03 Markov E=    -422.0580712     t=   849066.0
Qu     211726 E=     -398.5639252413 steps=  741 RMS= 0.86636E-03 Markov E=    -423.2299264     t=   849069.0
Qu     211727 E=     -378.9607636432 steps=  547 RMS= 0.96068E-03 Markov E=    -423.2299264     t=   849070.9
Qu     211728 E=     -407.4694223797 steps=  509 RMS= 0.95279E-03 Markov E=    -423.2299264     t=   849072.7
Qu     211729 E=     3361.0462624366 steps=  871 RMS= 0.94557E-03 Markov E=    -423.2299264     t=   849076.4
Qu     211730 E=     -414.9326076067 steps=  383 RMS= 0.87164E-03 Markov E=    -423.2299264     t=   849077.5
Qu     211731 E=     -401.5159970776 steps=  602 RMS= 0.98348E-03 Markov E=    -423.2299264     t=   849079.8
Qu     211732 E=     3270.5640510040 steps=  669 RMS= 0.74310E-03 Markov E=    -423.2299264     t=   849082.3
Qu     211733 E=     -397.9062889403 steps=  648 RMS= 0.73888E-03 Markov E=    -423.2299264     t=   849084.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211734  did not converge
Qu     211734 E=  1030194.8947753990 steps= 9739 RMS= 0.32727E-01 Markov E=    -423.2299264     t=   849139.0
Qu     211735 E=     -421.9398829630 steps=  342 RMS= 0.92931E-03 Markov E=    -423.2299264     t=   849140.0
Qu     211736 E=     -416.6473164911 steps=  340 RMS= 0.77750E-03 Markov E=    -421.9398830     t=   849140.9
Qu     211737 E=     -403.0831238874 steps=  361 RMS= 0.88036E-03 Markov E=    -416.6473165     t=   849142.0
Qu     211738 E=     -390.4813090213 steps=  472 RMS= 0.88430E-03 Markov E=    -416.6473165     t=   849143.6
Qu     211739 E=     -400.9141335773 steps=  494 RMS= 0.97620E-03 Markov E=    -416.6473165     t=   849145.2
Qu     211740 E=     -416.6473165075 steps=  280 RMS= 0.75396E-03 Markov E=    -416.6473165     t=   849146.0
Qu     211741 E=     -412.5576110953 steps=  397 RMS= 0.98336E-03 Markov E=    -416.6473165     t=   849147.2
Qu     211742 E=     -414.8981937793 steps=  676 RMS= 0.95703E-03 Markov E=    -416.6473165     t=   849149.9
Qu     211743 E=     -400.8627725907 steps=  416 RMS= 0.66192E-03 Markov E=    -416.6473165     t=   849151.1
Qu     211744 E=     -414.9471968149 steps=  355 RMS= 0.93742E-03 Markov E=    -416.6473165     t=   849152.1
Qu     211745 E=     2968.9145600421 steps=  554 RMS= 0.85505E-03 Markov E=    -416.6473165     t=   849154.1
Qu     211746 E=     -420.1879774732 steps=  379 RMS= 0.77632E-03 Markov E=    -416.6473165     t=   849155.2
Qu     211747 E=     -420.1879667669 steps=  498 RMS= 0.88391E-03 Markov E=    -420.1879775     t=   849156.9
Qu     211748 E=     -413.1550809723 steps=  604 RMS= 0.84762E-03 Markov E=    -420.1879668     t=   849159.2
Qu     211749 E=     -407.8680399939 steps=  554 RMS= 0.87078E-03 Markov E=    -420.1879668     t=   849161.2
Qu     211750 E=     -400.9937738665 steps=  578 RMS= 0.90612E-03 Markov E=    -420.1879668     t=   849163.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211751  did not converge
Qu     211751 E=   414846.0035980587 steps= 6239 RMS= 0.10766E-01 Markov E=    -420.1879668     t=   849197.8
Qu     211752 E=     -420.1879724902 steps=  286 RMS= 0.88622E-03 Markov E=    -420.1879668     t=   849198.5
Qu     211753 E=     -417.5402972359 steps=  373 RMS= 0.87569E-03 Markov E=    -420.1879725     t=   849199.6
Qu     211754 E=     -420.5093964795 steps=  301 RMS= 0.85068E-03 Markov E=    -420.1879725     t=   849200.4
Qu     211755 E=     -414.8741229596 steps=  349 RMS= 0.91711E-03 Markov E=    -420.5093965     t=   849201.4
Qu     211756 E=     -419.9706418511 steps=  380 RMS= 0.69350E-03 Markov E=    -420.5093965     t=   849202.5
Qu     211757 E=     -419.9706350131 steps=  343 RMS= 0.80700E-03 Markov E=    -419.9706419     t=   849203.5
Qu     211758 E=     -419.0949868843 steps=  322 RMS= 0.94941E-03 Markov E=    -419.9706350     t=   849204.4
Qu     211759 E=     -414.8047031416 steps=  315 RMS= 0.93671E-03 Markov E=    -419.9706350     t=   849205.2
Qu     211760 E=     -401.2081755710 steps=  615 RMS= 0.93590E-03 Markov E=    -419.9706350     t=   849207.5
Qu     211761 E=     -409.1753938724 steps=  401 RMS= 0.94957E-03 Markov E=    -419.9706350     t=   849208.7
Qu     211762 E=     -414.6058157651 steps=  358 RMS= 0.78435E-03 Markov E=    -419.9706350     t=   849209.7
Qu     211763 E=     -400.9681573012 steps=  498 RMS= 0.89771E-03 Markov E=    -419.9706350     t=   849211.4
Qu     211764 E=     -419.9706262754 steps=  313 RMS= 0.87004E-03 Markov E=    -419.9706350     t=   849212.3
Qu     211765 E=     -412.6287884098 steps=  391 RMS= 0.95989E-03 Markov E=    -419.9706263     t=   849213.4
Qu     211766 E=     -417.2613542727 steps=  301 RMS= 0.78222E-03 Markov E=    -419.9706263     t=   849214.2
Qu     211767 E=     -417.1168332532 steps=  532 RMS= 0.97146E-03 Markov E=    -417.2613543     t=   849216.1
Qu     211768 E=     -411.0194625288 steps=  344 RMS= 0.95839E-03 Markov E=    -417.1168333     t=   849217.1
Qu     211769 E=     -416.0550176422 steps=  334 RMS= 0.98371E-03 Markov E=    -417.1168333     t=   849218.0
Qu     211770 E=     -417.1168249017 steps=  379 RMS= 0.98334E-03 Markov E=    -417.1168333     t=   849219.1
Qu     211771 E=     -416.8471978862 steps=  403 RMS= 0.94965E-03 Markov E=    -417.1168249     t=   849220.4
Qu     211772 E=     -409.7768359431 steps=  568 RMS= 0.77557E-03 Markov E=    -417.1168249     t=   849222.4
Qu     211773 E=     -417.1168317673 steps=  666 RMS= 0.79488E-03 Markov E=    -417.1168249     t=   849225.0
Qu     211774 E=     -411.0274303308 steps=  595 RMS= 0.84484E-03 Markov E=    -417.1168318     t=   849227.3
Qu     211775 E=     -400.7948925759 steps=  700 RMS= 0.80763E-03 Markov E=    -417.1168318     t=   849230.1
Qu     211776 E=     -406.6378539034 steps=  731 RMS= 0.84699E-03 Markov E=    -417.1168318     t=   849233.0
Qu     211777 E=     -411.1705812596 steps=  433 RMS= 0.91718E-03 Markov E=    -417.1168318     t=   849234.3
Qu     211778 E=     -410.9195757494 steps=  514 RMS= 0.85960E-03 Markov E=    -417.1168318     t=   849236.1
Qu     211779 E=     -417.1168317157 steps=  420 RMS= 0.93415E-03 Markov E=    -417.1168318     t=   849237.4
Qu     211780 E=     -417.1168311671 steps=  341 RMS= 0.81364E-03 Markov E=    -417.1168317     t=   849238.3
Qu     211781 E=     -411.2475910265 steps=  845 RMS= 0.97388E-03 Markov E=    -417.1168312     t=   849241.9
Qu     211782 E=     -417.1168255949 steps=  321 RMS= 0.91122E-03 Markov E=    -417.1168312     t=   849242.8
Qu     211783 E=     -401.6678681848 steps=  770 RMS= 0.71024E-03 Markov E=    -417.1168256     t=   849245.9
Qu     211784 E=     -406.0417761611 steps=  378 RMS= 0.84660E-03 Markov E=    -417.1168256     t=   849247.0
Qu     211785 E=     -417.1168339062 steps=  401 RMS= 0.93027E-03 Markov E=    -417.1168256     t=   849248.2
Qu     211786 E=   159600.0869899851 steps= 4672 RMS= 0.78322E-03 Markov E=    -417.1168339     t=   849273.4
Qu     211787 E=     -409.3824477483 steps=  468 RMS= 0.96413E-03 Markov E=    -417.1168339     t=   849274.9
Qu     211788 E=     -411.0194536359 steps=  412 RMS= 0.97884E-03 Markov E=    -417.1168339     t=   849276.2
Qu     211789 E=     -417.1168316552 steps=  509 RMS= 0.98152E-03 Markov E=    -417.1168339     t=   849277.9
Qu     211790 E=     -417.1168106852 steps=  267 RMS= 0.91615E-03 Markov E=    -417.1168317     t=   849278.6
Qu     211791 E=     -417.1168121895 steps=  360 RMS= 0.77027E-03 Markov E=    -417.1168107     t=   849279.6
Qu     211792 E=     -409.7988737097 steps=  403 RMS= 0.96072E-03 Markov E=    -417.1168122     t=   849280.8
Qu     211793 E=     -417.1168171647 steps=  341 RMS= 0.90223E-03 Markov E=    -417.1168122     t=   849281.8
Qu     211794 E=     -382.3686520829 steps= 1301 RMS= 0.88606E-03 Markov E=    -417.1168172     t=   849287.8
Qu     211795 E=     -417.1168127955 steps=  426 RMS= 0.81814E-03 Markov E=    -417.1168172     t=   849289.1
Qu     211796 E=     -413.4436033300 steps=  407 RMS= 0.99084E-03 Markov E=    -417.1168128     t=   849290.3
Qu     211797 E=     -414.4359145154 steps=  476 RMS= 0.86355E-03 Markov E=    -413.4436033     t=   849291.9
Qu     211798 E=     -417.5019231633 steps=  363 RMS= 0.76807E-03 Markov E=    -414.4359145     t=   849293.0
Qu     211799 E=     -409.8436245779 steps=  480 RMS= 0.97540E-03 Markov E=    -417.5019232     t=   849294.6
Qu     211800 E=     -418.5535810580 steps=  634 RMS= 0.95663E-03 Markov E=    -417.5019232     t=   849297.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211801  did not converge
Qu     211801 E=     -407.6268627541 steps=  994 RMS= 0.45322E-01 Markov E=    -418.5535811     t=   849301.6
Qu     211802 E=     -408.2868423199 steps= 1092 RMS= 0.97462E-03 Markov E=    -418.5535811     t=   849306.6
Qu     211803 E=     -385.4772911042 steps=  643 RMS= 0.94895E-03 Markov E=    -418.5535811     t=   849309.0
Qu     211804 E=     -416.2604721504 steps=  712 RMS= 0.98407E-03 Markov E=    -418.5535811     t=   849311.8
Qu     211805 E=     -417.5931237771 steps=  922 RMS= 0.94964E-03 Markov E=    -416.2604722     t=   849315.8
Qu     211806 E=     -417.5806277342 steps=  387 RMS= 0.79824E-03 Markov E=    -417.5931238     t=   849316.9
Qu     211807 E=     -417.5806082705 steps=  493 RMS= 0.99790E-03 Markov E=    -417.5806277     t=   849318.6
Qu     211808 E=     -417.5806267939 steps=  686 RMS= 0.89624E-03 Markov E=    -417.5806083     t=   849321.3
Qu     211809 E=     -408.2671949744 steps=  637 RMS= 0.76966E-03 Markov E=    -417.5806268     t=   849323.7
Qu     211810 E=     -417.5806052134 steps=  319 RMS= 0.95687E-03 Markov E=    -417.5806268     t=   849324.6
Qu     211811 E=     -417.5806163975 steps=  352 RMS= 0.94945E-03 Markov E=    -417.5806052     t=   849325.6
Qu     211812 E=     -417.5806097091 steps=  352 RMS= 0.98654E-03 Markov E=    -417.5806164     t=   849326.6
Qu     211813 E=     -385.8323942893 steps=  804 RMS= 0.92071E-03 Markov E=    -417.5806097     t=   849329.9
Qu     211814 E=     -399.1261606295 steps=  910 RMS= 0.96029E-03 Markov E=    -417.5806097     t=   849333.7
Qu     211815 E=     -383.5543368962 steps=  775 RMS= 0.87840E-03 Markov E=    -417.5806097     t=   849336.8
Qu     211816 E=     -412.5873785816 steps=  376 RMS= 0.83218E-03 Markov E=    -417.5806097     t=   849337.9
Qu     211817 E=     -414.7075368969 steps=  414 RMS= 0.96561E-03 Markov E=    -417.5806097     t=   849339.2
Qu     211818 E=     -417.5806259091 steps=  506 RMS= 0.88244E-03 Markov E=    -417.5806097     t=   849341.0
Qu     211819 E=     -419.8419668087 steps=  582 RMS= 0.99905E-03 Markov E=    -417.5806259     t=   849343.1
Qu     211820 E=     -419.8419626416 steps=  373 RMS= 0.92383E-03 Markov E=    -419.8419668     t=   849344.2
Qu     211821 E=     -417.5806291038 steps=  842 RMS= 0.90662E-03 Markov E=    -419.8419626     t=   849347.8
Qu     211822 E=     -419.8175811647 steps=  322 RMS= 0.78921E-03 Markov E=    -419.8419626     t=   849348.7
Qu     211823 E=     -419.8419626161 steps=  376 RMS= 0.90759E-03 Markov E=    -419.8175812     t=   849349.8
Qu     211824 E=     -412.5873829102 steps=  365 RMS= 0.99040E-03 Markov E=    -419.8419626     t=   849350.8
Qu     211825 E=     -416.5494902622 steps=  480 RMS= 0.92753E-03 Markov E=    -419.8419626     t=   849352.4
Qu     211826 E=     -413.3397468117 steps=  724 RMS= 0.92830E-03 Markov E=    -419.8419626     t=   849355.4
Qu     211827 E=     -417.2781704251 steps=  360 RMS= 0.98759E-03 Markov E=    -419.8419626     t=   849356.4
Qu     211828 E=     2076.7385325823 steps=  534 RMS= 0.82528E-03 Markov E=    -419.8419626     t=   849358.3
Qu     211829 E=     -393.7415180581 steps=  818 RMS= 0.71715E-03 Markov E=    -419.8419626     t=   849361.7
Qu     211830 E=     -420.8805211762 steps=  395 RMS= 0.99535E-03 Markov E=    -419.8419626     t=   849362.8
Qu     211831 E=     -417.2616749650 steps=  365 RMS= 0.89184E-03 Markov E=    -420.8805212     t=   849363.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211832  did not converge
Qu     211832 E=   403306.3071360380 steps= 8408 RMS= 0.20828E-01 Markov E=    -420.8805212     t=   849410.2
Qu     211833 E=     -410.1034620466 steps=  527 RMS= 0.86527E-03 Markov E=    -420.8805212     t=   849412.1
Qu     211834 E=     -420.8805244225 steps=  310 RMS= 0.88852E-03 Markov E=    -420.8805212     t=   849412.9
Qu     211835 E=     -404.8188429480 steps=  651 RMS= 0.94905E-03 Markov E=    -420.8805244     t=   849415.5
Qu     211836 E=     -420.8805348587 steps=  343 RMS= 0.78002E-03 Markov E=    -420.8805244     t=   849416.5
Qu     211837 E=     -417.2616825063 steps=  470 RMS= 0.96259E-03 Markov E=    -420.8805349     t=   849418.0
Qu     211838 E=     -417.2616778307 steps=  382 RMS= 0.83811E-03 Markov E=    -420.8805349     t=   849419.1
Qu     211839 E=     -417.2616735399 steps=  492 RMS= 0.85514E-03 Markov E=    -420.8805349     t=   849420.8
Qu     211840 E=     -399.8428828558 steps=  525 RMS= 0.82822E-03 Markov E=    -420.8805349     t=   849422.6
Qu     211841 E=     -420.8805386519 steps=  490 RMS= 0.85048E-03 Markov E=    -420.8805349     t=   849424.2
Qu     211842 E=     -420.8805263521 steps=  280 RMS= 0.66486E-03 Markov E=    -420.8805387     t=   849425.0
Qu     211843 E=     -407.9936273827 steps=  454 RMS= 0.56225E-03 Markov E=    -420.8805264     t=   849426.4
Qu     211844 E=     -404.5995964943 steps=  822 RMS= 0.84521E-03 Markov E=    -420.8805264     t=   849429.8
Qu     211845 E=     -420.8805633099 steps=  452 RMS= 0.95595E-03 Markov E=    -420.8805264     t=   849431.2
Qu     211846 E=     -408.0516525862 steps=  513 RMS= 0.96811E-03 Markov E=    -420.8805633     t=   849433.0
Qu     211847 E=     -399.2295726654 steps=  763 RMS= 0.61543E-03 Markov E=    -420.8805633     t=   849436.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING - Quench  211848  did not converge
Qu     211848 E=   414313.6276750727 steps=10000 RMS=  7.9522     Markov E=    -420.8805633     t=   849489.6
Qu     211849 E=     -420.8805045261 steps=  320 RMS= 0.93618E-03 Markov E=    -420.8805633     t=   849490.4
Qu     211850 E=     -410.9829832043 steps=  405 RMS= 0.98267E-03 Markov E=    -420.8805045     t=   849491.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211851 E=     -417.2616707045 steps=  509 RMS= 0.92897E-03 Markov E=    -420.8805045     t=   849493.4
Qu     211852 E=     -395.5066149825 steps=  713 RMS= 0.79876E-03 Markov E=    -420.8805045     t=   849496.2
Qu     211853 E=     -364.5918212617 steps= 1164 RMS= 0.66188E-03 Markov E=    -420.8805045     t=   849501.4
Qu     211854 E=     -412.1410445361 steps=  421 RMS= 0.69668E-03 Markov E=    -420.8805045     t=   849502.7
Qu     211855 E=     -417.2616584909 steps=  571 RMS= 0.95697E-03 Markov E=    -420.8805045     t=   849504.8
Qu     211856 E=     -402.6514784990 steps=  777 RMS= 0.79569E-03 Markov E=    -417.2616585     t=   849507.9
Qu     211857 E=     -410.5163326688 steps=  413 RMS= 0.99830E-03 Markov E=    -417.2616585     t=   849509.1
Qu     211858 E=     -417.2616497893 steps=  680 RMS= 0.96969E-03 Markov E=    -417.2616585     t=   849511.8
Qu     211859 E=     -417.2616654744 steps=  298 RMS= 0.78697E-03 Markov E=    -417.2616498     t=   849512.6
Qu     211860 E=     2080.4954615339 steps=  532 RMS= 0.87426E-03 Markov E=    -417.2616655     t=   849514.5
Qu     211861 E=     -417.2616324409 steps=  307 RMS= 0.87629E-03 Markov E=    -417.2616655     t=   849515.4
Qu     211862 E=     -417.2616602948 steps=  350 RMS= 0.83325E-03 Markov E=    -417.2616324     t=   849516.4
Qu     211863 E=     -396.1994411436 steps=  656 RMS= 0.99274E-03 Markov E=    -417.2616603     t=   849518.9
Qu     211864 E=     -417.2616735276 steps=  452 RMS= 0.91831E-03 Markov E=    -417.2616603     t=   849520.4
Qu     211865 E=     -417.3318887238 steps=  706 RMS= 0.91169E-03 Markov E=    -417.2616735     t=   849523.2
Qu     211866 E=     -417.2616511026 steps=  341 RMS= 0.97503E-03 Markov E=    -417.3318887     t=   849524.1
Qu     211867 E=     -417.2616530140 steps=  331 RMS= 0.96531E-03 Markov E=    -417.2616511     t=   849525.0
Qu     211868 E=     -417.2616660430 steps=  569 RMS= 0.82967E-03 Markov E=    -417.2616530     t=   849527.1
Qu     211869 E=   165183.5909383314 steps= 5165 RMS= 0.85287E-03 Markov E=    -417.2616660     t=   849555.1
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211870  did not converge
Qu     211870 E=   557857.1844889396 steps= 5198 RMS= 0.55104E-01 Markov E=    -417.2616660     t=   849583.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211871  did not converge
Qu     211871 E=     1210.6669585027 steps=  122 RMS=  13734.     Markov E=    -417.2616660     t=   849584.7
LYS  12 in SEG  1 has undergone CA inversion. IICD=   133
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     211872 E=     -417.2616669080 steps=  511 RMS= 0.93652E-03 Markov E=    -417.2616660     t=   849586.5
Qu     211873 E=     -393.1274641064 steps=  593 RMS= 0.81880E-03 Markov E=    -417.2616669     t=   849588.7
WARNING - Quench  211874  did not converge
Qu     211874 E=   605348.8229274354 steps=10000 RMS=  2.2448     Markov E=    -417.2616669     t=   849643.8
Qu     211875 E=     -417.2616453680 steps=  363 RMS= 0.84968E-03 Markov E=    -417.2616669     t=   849644.8
Qu     211876 E=     -417.2616620131 steps=  459 RMS= 0.91210E-03 Markov E=    -417.2616454     t=   849646.3
Qu     211877 E=     2086.8962629337 steps=  588 RMS= 0.79449E-03 Markov E=    -417.2616620     t=   849648.5
Qu     211878 E=     -417.2616365679 steps=  331 RMS= 0.98937E-03 Markov E=    -417.2616620     t=   849649.4
Qu     211879 E=     -417.2616580315 steps=  353 RMS= 0.92305E-03 Markov E=    -417.2616366     t=   849650.5
Qu     211880 E=     -381.7936647417 steps=  746 RMS= 0.88191E-03 Markov E=    -417.2616580     t=   849653.5
Qu     211881 E=     -417.2616734124 steps=  404 RMS= 0.80663E-03 Markov E=    -417.2616580     t=   849654.8
Qu     211882 E=     -399.5115161809 steps=  464 RMS= 0.85802E-03 Markov E=    -417.2616734     t=   849656.3
Qu     211883 E=     -420.8805241819 steps=  363 RMS= 0.98546E-03 Markov E=    -417.2616734     t=   849657.3
Qu     211884 E=     -417.2616684588 steps=  369 RMS= 0.92265E-03 Markov E=    -420.8805242     t=   849658.4
Qu     211885 E=     2098.2773895754 steps=  570 RMS= 0.96784E-03 Markov E=    -420.8805242     t=   849660.4
Qu     211886 E=     -416.0817316602 steps=  406 RMS= 0.99127E-03 Markov E=    -420.8805242     t=   849661.7
Qu     211887 E=     -420.8805330740 steps=  525 RMS= 0.77203E-03 Markov E=    -420.8805242     t=   849663.5
Qu     211888 E=     -417.9076283415 steps=  370 RMS= 0.99344E-03 Markov E=    -420.8805331     t=   849664.6
Qu     211889 E=     -402.3412524623 steps=  515 RMS= 0.94508E-03 Markov E=    -420.8805331     t=   849666.4
Qu     211890 E=     -420.8805140524 steps=  313 RMS= 0.89993E-03 Markov E=    -420.8805331     t=   849667.2
Qu     211891 E=     -420.8804817313 steps=  344 RMS= 0.88270E-03 Markov E=    -420.8805141     t=   849668.2
Qu     211892 E=     -413.3170719982 steps=  684 RMS= 0.92352E-03 Markov E=    -420.8804817     t=   849670.9
Qu     211893 E=     -404.5051870670 steps=  417 RMS= 0.93754E-03 Markov E=    -420.8804817     t=   849672.2
Qu     211894 E=     -420.8805284346 steps=  397 RMS= 0.77089E-03 Markov E=    -420.8804817     t=   849673.4
Qu     211895 E=     -398.7436862795 steps=  572 RMS= 0.95536E-03 Markov E=    -420.8805284     t=   849675.4
Qu     211896 E=     -410.2066405326 steps=  487 RMS= 0.76333E-03 Markov E=    -420.8805284     t=   849677.0
Qu     211897 E=     -405.1168333135 steps=  773 RMS= 0.96501E-03 Markov E=    -420.8805284     t=   849680.2
Qu     211898 E=     -417.2617153879 steps=  536 RMS= 0.98924E-03 Markov E=    -420.8805284     t=   849682.1
Qu     211899 E=     -417.2616651242 steps=  469 RMS= 0.94461E-03 Markov E=    -420.8805284     t=   849683.6
Qu     211900 E=     -420.8805274583 steps=  319 RMS= 0.89910E-03 Markov E=    -420.8805284     t=   849684.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     211901 E=     -417.2616553737 steps=  345 RMS= 0.88899E-03 Markov E=    -420.8805275     t=   849685.6
Qu     211902 E=     -410.9830063833 steps=  384 RMS= 0.96818E-03 Markov E=    -420.8805275     t=   849686.7
Qu     211903 E=   147595.7407854549 steps= 3893 RMS= 0.87275E-03 Markov E=    -420.8805275     t=   849707.7
Qu     211904 E=     2082.3699199390 steps=  811 RMS= 0.75263E-03 Markov E=    -420.8805275     t=   849711.1
Qu     211905 E=     -418.9225033942 steps=  499 RMS= 0.91001E-03 Markov E=    -420.8805275     t=   849712.8
Qu     211906 E=     -418.9225108518 steps=  586 RMS= 0.96299E-03 Markov E=    -418.9225034     t=   849714.9
Qu     211907 E=     -402.9834536412 steps=  687 RMS= 0.89877E-03 Markov E=    -418.9225109     t=   849717.6
Qu     211908 E=     2097.5027663415 steps=  620 RMS= 0.81820E-03 Markov E=    -418.9225109     t=   849720.0
Qu     211909 E=     -408.8135630335 steps=  426 RMS= 0.99554E-03 Markov E=    -418.9225109     t=   849721.3
Qu     211910 E=     -417.2616717612 steps=  780 RMS= 0.89153E-03 Markov E=    -418.9225109     t=   849724.6
Qu     211911 E=     -408.6781737627 steps=  464 RMS= 0.81816E-03 Markov E=    -417.2616718     t=   849726.1
Qu     211912 E=     -417.2616656607 steps=  496 RMS= 0.89755E-03 Markov E=    -417.2616718     t=   849727.8
Qu     211913 E=     -395.7021451240 steps=  586 RMS= 0.86416E-03 Markov E=    -417.2616657     t=   849730.0
Qu     211914 E=     -397.6685548135 steps=  857 RMS= 0.87066E-03 Markov E=    -417.2616657     t=   849733.5
Qu     211915 E=     2076.4696179642 steps=  659 RMS= 0.71726E-03 Markov E=    -417.2616657     t=   849736.1
Qu     211916 E=     -400.2297078175 steps=  479 RMS= 0.99902E-03 Markov E=    -417.2616657     t=   849737.8
Qu     211917 E=     3298.3720559913 steps=  586 RMS= 0.94977E-03 Markov E=    -417.2616657     t=   849739.9
Qu     211918 E=     -417.2616710248 steps=  775 RMS= 0.89529E-03 Markov E=    -417.2616657     t=   849743.2
Qu     211919 E=     -417.2616467299 steps=  405 RMS= 0.88402E-03 Markov E=    -417.2616710     t=   849744.4
Qu     211920 E=     -413.3170971399 steps=  720 RMS= 0.93820E-03 Markov E=    -417.2616467     t=   849747.3
Qu     211921 E=     -417.2676985921 steps=  651 RMS= 0.91788E-03 Markov E=    -417.2616467     t=   849749.8
Qu     211922 E=     -391.7371483713 steps=  817 RMS= 0.74162E-03 Markov E=    -417.2676986     t=   849753.1
Qu     211923 E=     -417.2616625183 steps=  438 RMS= 0.84661E-03 Markov E=    -417.2676986     t=   849754.5
Qu     211924 E=     -403.6385613230 steps=  532 RMS= 0.97042E-03 Markov E=    -417.2616625     t=   849756.4
Qu     211925 E=     -393.1691840159 steps=  465 RMS= 0.96150E-03 Markov E=    -417.2616625     t=   849757.9
Qu     211926 E=     -420.8805703945 steps=  463 RMS= 0.95555E-03 Markov E=    -417.2616625     t=   849759.4
Qu     211927 E=     -411.5774410348 steps=  534 RMS= 0.96308E-03 Markov E=    -420.8805704     t=   849761.3
Qu     211928 E=     -417.2616461435 steps=  346 RMS= 0.93623E-03 Markov E=    -420.8805704     t=   849762.2
Qu     211929 E=     -417.0752158182 steps=  414 RMS= 0.76730E-03 Markov E=    -420.8805704     t=   849763.5
Qu     211930 E=     -396.4619497209 steps=  565 RMS= 0.92400E-03 Markov E=    -420.8805704     t=   849765.5
Qu     211931 E=     -417.2616782693 steps=  620 RMS= 0.85256E-03 Markov E=    -420.8805704     t=   849767.9
Qu     211932 E=     -412.1410390150 steps=  589 RMS= 0.92986E-03 Markov E=    -420.8805704     t=   849770.1
Qu     211933 E=     -414.7514852946 steps=  558 RMS= 0.85228E-03 Markov E=    -420.8805704     t=   849772.1
Qu     211934 E=     -420.3549125758 steps=  351 RMS= 0.96896E-03 Markov E=    -420.8805704     t=   849773.1
Qu     211935 E=     -412.7883508335 steps=  380 RMS= 0.96574E-03 Markov E=    -420.3549126     t=   849774.3
Qu     211936 E=     -415.2002957090 steps=  334 RMS= 0.90631E-03 Markov E=    -420.3549126     t=   849775.2
Qu     211937 E=     -400.7582379810 steps=  725 RMS= 0.85601E-03 Markov E=    -420.3549126     t=   849778.1
Qu     211938 E=     -420.2300458072 steps=  606 RMS= 0.89550E-03 Markov E=    -420.3549126     t=   849780.4
Qu     211939 E=     2989.9643897140 steps=  863 RMS= 0.69046E-03 Markov E=    -420.2300458     t=   849784.0
Qu     211940 E=     -411.6144395093 steps=  574 RMS= 0.87061E-03 Markov E=    -420.2300458     t=   849786.1
Qu     211941 E=     -409.4817783226 steps=  369 RMS= 0.78441E-03 Markov E=    -420.2300458     t=   849787.1
Qu     211942 E=     -417.2616762049 steps=  372 RMS= 0.70287E-03 Markov E=    -420.2300458     t=   849788.2
Qu     211943 E=     -420.8805215571 steps=  381 RMS= 0.92542E-03 Markov E=    -420.2300458     t=   849789.4
Qu     211944 E=     -412.4709290102 steps=  413 RMS= 0.91331E-03 Markov E=    -420.8805216     t=   849790.6
Qu     211945 E=     -408.1973399988 steps=  509 RMS= 0.80622E-03 Markov E=    -420.8805216     t=   849792.4
Qu     211946 E=     -420.8805277644 steps=  369 RMS= 0.78561E-03 Markov E=    -420.8805216     t=   849793.7
Qu     211947 E=     -414.4728578943 steps=  676 RMS= 0.96457E-03 Markov E=    -420.8805278     t=   849796.4
Qu     211948 E=     -402.1542295900 steps=  639 RMS= 0.96252E-03 Markov E=    -420.8805278     t=   849798.9
Qu     211949 E=     -401.2449193841 steps=  521 RMS= 0.97346E-03 Markov E=    -420.8805278     t=   849800.7
Qu     211950 E=     -420.8805134195 steps=  316 RMS= 0.98654E-03 Markov E=    -420.8805278     t=   849801.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     211951 E=     -417.2616539860 steps=  410 RMS= 0.87128E-03 Markov E=    -420.8805134     t=   849802.8
Qu     211952 E=     -408.1972985051 steps=  395 RMS= 0.78898E-03 Markov E=    -420.8805134     t=   849804.0
Qu     211953 E=     -420.8804787643 steps=  349 RMS= 0.94908E-03 Markov E=    -420.8805134     t=   849805.0
Qu     211954 E=     -399.2623303200 steps=  628 RMS= 0.90562E-03 Markov E=    -420.8804788     t=   849807.4
Qu     211955 E=     -418.7591582898 steps=  360 RMS= 0.83135E-03 Markov E=    -420.8804788     t=   849808.4
Qu     211956 E=     -414.3309290168 steps=  488 RMS= 0.85218E-03 Markov E=    -420.8804788     t=   849810.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211957  did not converge
Qu     211957 E=  1032249.0876992280 steps= 4626 RMS= 0.89342E-01 Markov E=    -420.8804788     t=   849835.4
Qu     211958 E=     -405.0779829891 steps=  655 RMS= 0.97023E-03 Markov E=    -420.8804788     t=   849837.9
Qu     211959 E=     -417.9954601704 steps=  463 RMS= 0.99204E-03 Markov E=    -420.8804788     t=   849839.4
Qu     211960 E=     -411.2189847530 steps=  787 RMS= 0.72727E-03 Markov E=    -420.8804788     t=   849842.7
Qu     211961 E=     -393.4614366143 steps=  556 RMS= 0.77101E-03 Markov E=    -420.8804788     t=   849844.6
Qu     211962 E=     -417.2616605468 steps=  488 RMS= 0.89254E-03 Markov E=    -420.8804788     t=   849846.3
Qu     211963 E=     3267.3995907603 steps=  693 RMS= 0.73347E-03 Markov E=    -420.8804788     t=   849849.0
Qu     211964 E=     -420.8805288340 steps=  362 RMS= 0.97987E-03 Markov E=    -420.8804788     t=   849850.1
Qu     211965 E=     -420.8804861316 steps=  304 RMS= 0.91876E-03 Markov E=    -420.8805288     t=   849850.9
Qu     211966 E=     -395.6650694041 steps=  671 RMS= 0.95889E-03 Markov E=    -420.8804861     t=   849853.5
Qu     211967 E=     3288.1917953774 steps=  669 RMS= 0.90954E-03 Markov E=    -420.8804861     t=   849856.1
Qu     211968 E=     -417.2616659728 steps=  453 RMS= 0.96995E-03 Markov E=    -420.8804861     t=   849857.6
Qu     211969 E=     -414.6357526321 steps=  496 RMS= 0.94995E-03 Markov E=    -420.8804861     t=   849859.3
Qu     211970 E=     -417.2616690682 steps=  411 RMS= 0.87026E-03 Markov E=    -420.8804861     t=   849860.5
Qu     211971 E=     -409.4817620935 steps=  365 RMS= 0.91892E-03 Markov E=    -420.8804861     t=   849861.6
Qu     211972 E=     -420.8764857308 steps=  409 RMS= 0.88907E-03 Markov E=    -420.8804861     t=   849862.8
Qu     211973 E=     -410.2638148872 steps=  400 RMS= 0.95898E-03 Markov E=    -420.8764857     t=   849864.0
Qu     211974 E=     -410.9830075787 steps=  493 RMS= 0.95953E-03 Markov E=    -420.8764857     t=   849865.7
Qu     211975 E=     -379.8459064453 steps=  881 RMS= 0.92538E-03 Markov E=    -420.8764857     t=   849869.4
Qu     211976 E=     -416.0817292297 steps=  395 RMS= 0.79281E-03 Markov E=    -420.8764857     t=   849870.6
Qu     211977 E=     -390.4080221155 steps=  919 RMS= 0.89699E-03 Markov E=    -420.8764857     t=   849874.6
Qu     211978 E=     -410.5861012234 steps=  680 RMS= 0.94146E-03 Markov E=    -420.8764857     t=   849877.2
Qu     211979 E=     -417.2519270107 steps=  458 RMS= 0.98415E-03 Markov E=    -420.8764857     t=   849878.7
Qu     211980 E=     -407.1682542597 steps=  744 RMS= 0.84836E-03 Markov E=    -420.8764857     t=   849881.8
Qu     211981 E=     -410.9111642526 steps=  389 RMS= 0.81844E-03 Markov E=    -420.8764857     t=   849883.0
Qu     211982 E=     -407.5065428552 steps=  533 RMS= 0.82960E-03 Markov E=    -420.8764857     t=   849884.8
Qu     211983 E=     -417.2518152439 steps=  680 RMS= 0.69445E-03 Markov E=    -420.8764857     t=   849887.5
Qu     211984 E=     -420.8805374034 steps=  385 RMS= 0.93232E-03 Markov E=    -420.8764857     t=   849888.7
Qu     211985 E=     -420.8805160992 steps=  306 RMS= 0.75669E-03 Markov E=    -420.8805374     t=   849889.5
Qu     211986 E=     -416.0817414470 steps=  436 RMS= 0.99014E-03 Markov E=    -420.8805161     t=   849890.9
Qu     211987 E=     -420.8805129154 steps=  297 RMS= 0.90321E-03 Markov E=    -420.8805161     t=   849891.7
Qu     211988 E=     -420.8805308811 steps=  358 RMS= 0.80936E-03 Markov E=    -420.8805129     t=   849892.7
Qu     211989 E=     -404.9364823415 steps=  765 RMS= 0.88924E-03 Markov E=    -420.8805309     t=   849895.8
Qu     211990 E=     -410.7631929880 steps=  356 RMS= 0.84797E-03 Markov E=    -420.8805309     t=   849896.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  211991  did not converge
Qu     211991 E=  1032245.7906601860 steps= 6206 RMS= 0.10718E-01 Markov E=    -420.8805309     t=   849931.7
Qu     211992 E=     -417.2616688506 steps=  357 RMS= 0.74788E-03 Markov E=    -420.8805309     t=   849932.7
Qu     211993 E=     -420.3549136841 steps=  373 RMS= 0.96022E-03 Markov E=    -420.8805309     t=   849933.8
Qu     211994 E=     -410.9111640934 steps=  348 RMS= 0.94771E-03 Markov E=    -420.3549137     t=   849934.8
Qu     211995 E=     -417.2616656370 steps=  373 RMS= 0.87445E-03 Markov E=    -420.3549137     t=   849935.9
Qu     211996 E=     -406.0141735198 steps=  692 RMS= 0.93021E-03 Markov E=    -420.3549137     t=   849938.7
Qu     211997 E=     -410.5605028105 steps=  373 RMS= 0.91159E-03 Markov E=    -420.3549137     t=   849939.8
Qu     211998 E=     -416.9746809972 steps=  352 RMS= 0.89002E-03 Markov E=    -420.3549137     t=   849940.8
Qu     211999 E=     -399.4105785209 steps=  451 RMS= 0.98216E-03 Markov E=    -420.3549137     t=   849942.2
Qu     212000 E=     -412.8247785580 steps=  309 RMS= 0.90793E-03 Markov E=    -420.3549137     t=   849943.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     212001 E=     -415.9885905841 steps=  344 RMS= 0.79442E-03 Markov E=    -420.3549137     t=   849944.0
Qu     212002 E=     -411.9643492629 steps=  879 RMS= 0.83407E-03 Markov E=    -420.3549137     t=   849947.7
Qu     212003 E=     -394.5094478260 steps=  545 RMS= 0.99370E-03 Markov E=    -420.3549137     t=   849949.6
Qu     212004 E=     -414.3203327467 steps=  734 RMS= 0.91068E-03 Markov E=    -420.3549137     t=   849952.5
Qu     212005 E=     -389.9062321256 steps=  780 RMS= 0.96796E-03 Markov E=    -420.3549137     t=   849955.7
Qu     212006 E=     -412.7884633091 steps=  500 RMS= 0.81050E-03 Markov E=    -420.3549137     t=   849957.4
Qu     212007 E=     2081.8124823254 steps=  493 RMS= 0.94821E-03 Markov E=    -420.3549137     t=   849959.1
Qu     212008 E=     -412.7886583372 steps=  561 RMS= 0.80483E-03 Markov E=    -420.3549137     t=   849961.1
Qu     212009 E=     -398.4971191944 steps=  978 RMS= 0.97390E-03 Markov E=    -420.3549137     t=   849965.5
Qu     212010 E=     -391.5673731108 steps=  825 RMS= 0.77654E-03 Markov E=    -420.3549137     t=   849969.0
Qu     212011 E=     -410.3325955830 steps=  816 RMS= 0.93171E-03 Markov E=    -420.3549137     t=   849972.4
Qu     212012 E=     -412.7883538536 steps=  447 RMS= 0.95995E-03 Markov E=    -420.3549137     t=   849973.9
Qu     212013 E=     -410.7720701677 steps=  442 RMS= 0.96374E-03 Markov E=    -420.3549137     t=   849975.3
Qu     212014 E=     -416.1532207843 steps=  556 RMS= 0.79246E-03 Markov E=    -420.3549137     t=   849977.3
Qu     212015 E=     -398.8969312839 steps=  776 RMS= 0.61409E-03 Markov E=    -420.3549137     t=   849980.4
Qu     212016 E=     -414.3221832050 steps=  467 RMS= 0.98133E-03 Markov E=    -420.3549137     t=   849981.9
Qu     212017 E=     -402.6776542294 steps=  968 RMS= 0.77299E-03 Markov E=    -420.3549137     t=   849986.1
Qu     212018 E=     -408.5727498582 steps=  382 RMS= 0.82809E-03 Markov E=    -420.3549137     t=   849987.2
Qu     212019 E=     -411.8301507692 steps=  758 RMS= 0.89214E-03 Markov E=    -420.3549137     t=   849990.3
Qu     212020 E=     -402.9472064860 steps=  615 RMS= 0.94077E-03 Markov E=    -420.3549137     t=   849992.6
Qu     212021 E=     2779.9747644466 steps=  662 RMS= 0.66455E-03 Markov E=    -420.3549137     t=   849995.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212022  did not converge
Qu     212022 E=   413658.8067862614 steps= 6422 RMS= 0.19587E-01 Markov E=    -420.3549137     t=   850030.8
Qu     212023 E=     -407.8758635856 steps=  515 RMS= 0.90545E-03 Markov E=    -420.3549137     t=   850032.6
Qu     212024 E=     -417.1992246086 steps=  885 RMS= 0.80919E-03 Markov E=    -420.3549137     t=   850036.5
Qu     212025 E=     -404.7672707106 steps=  838 RMS= 0.88028E-03 Markov E=    -420.3549137     t=   850039.9
Qu     212026 E=     -416.5494788148 steps=  412 RMS= 0.76346E-03 Markov E=    -420.3549137     t=   850041.2
Qu     212027 E=     -420.8805366938 steps=  427 RMS= 0.84590E-03 Markov E=    -420.3549137     t=   850042.5
Qu     212028 E=     3270.4292267921 steps=  810 RMS= 0.99355E-03 Markov E=    -420.8805367     t=   850045.7
Qu     212029 E=     -420.8805212034 steps=  367 RMS= 0.77616E-03 Markov E=    -420.8805367     t=   850046.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212030  did not converge
Qu     212030 E=   557941.6431675130 steps= 6127 RMS= 0.39592E-01 Markov E=    -420.8805212     t=   850080.1
Qu     212031 E=     -408.6782676765 steps=  755 RMS= 0.80267E-03 Markov E=    -420.8805212     t=   850083.1
Qu     212032 E=     -389.6738884102 steps=  638 RMS= 0.76159E-03 Markov E=    -420.8805212     t=   850085.5
Qu     212033 E=     -420.8805230221 steps=  327 RMS= 0.87396E-03 Markov E=    -420.8805212     t=   850086.4
Qu     212034 E=     -420.8009132068 steps=  413 RMS= 0.77365E-03 Markov E=    -420.8805230     t=   850087.7
Qu     212035 E=     -420.8805326437 steps=  355 RMS= 0.56372E-03 Markov E=    -420.8009132     t=   850088.7
Qu     212036 E=     -410.7835749869 steps=  427 RMS= 0.86100E-03 Markov E=    -420.8805326     t=   850090.0
Qu     212037 E=     -416.2030707479 steps=  809 RMS= 0.90466E-03 Markov E=    -420.8805326     t=   850093.5
Qu     212038 E=     -419.7476800889 steps=  376 RMS= 0.98682E-03 Markov E=    -416.2030707     t=   850094.6
Qu     212039 E=     -419.5672441248 steps=  353 RMS= 0.98506E-03 Markov E=    -419.7476801     t=   850095.6
Qu     212040 E=     -419.1581289268 steps=  623 RMS= 0.97537E-03 Markov E=    -419.5672441     t=   850098.1
Qu     212041 E=     -416.1890032608 steps=  347 RMS= 0.94036E-03 Markov E=    -419.5672441     t=   850099.1
Qu     212042 E=     -399.2871153015 steps=  840 RMS= 0.83280E-03 Markov E=    -419.5672441     t=   850102.6
Qu     212043 E=     -414.6295328029 steps=  700 RMS= 0.91198E-03 Markov E=    -419.5672441     t=   850105.3
Qu     212044 E=     -419.5671982644 steps=  350 RMS= 0.99214E-03 Markov E=    -419.5672441     t=   850106.3
Qu     212045 E=     -419.5692204671 steps=  392 RMS= 0.97011E-03 Markov E=    -419.5671983     t=   850107.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212046  did not converge
Qu     212046 E=  1014844.7415825650 steps= 8051 RMS= 0.17672E-01 Markov E=    -419.5692205     t=   850152.0
Qu     212047 E=     -397.9210409415 steps=  554 RMS= 0.95142E-03 Markov E=    -419.5692205     t=   850154.0
Qu     212048 E=     -408.5891831196 steps=  377 RMS= 0.96668E-03 Markov E=    -419.5692205     t=   850155.1
Qu     212049 E=     -416.3187296651 steps=  334 RMS= 0.68016E-03 Markov E=    -419.5692205     t=   850156.0
Qu     212050 E=     -419.5692028489 steps=  290 RMS= 0.96472E-03 Markov E=    -419.5692205     t=   850156.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     212051 E=     -416.1889884771 steps=  423 RMS= 0.93753E-03 Markov E=    -419.5692028     t=   850158.1
Qu     212052 E=     -413.5637637656 steps=  318 RMS= 0.99100E-03 Markov E=    -419.5692028     t=   850159.0
Qu     212053 E=     -401.1704240455 steps=  586 RMS= 0.95420E-03 Markov E=    -419.5692028     t=   850161.1
Qu     212054 E=     -415.0669532433 steps=  436 RMS= 0.91221E-03 Markov E=    -419.5692028     t=   850162.5
Qu     212055 E=     -409.0498271135 steps=  358 RMS= 0.67262E-03 Markov E=    -419.5692028     t=   850163.5
Qu     212056 E=     -418.5120949968 steps=  316 RMS= 0.94903E-03 Markov E=    -419.5692028     t=   850164.3
Qu     212057 E=     -416.6537426645 steps=  322 RMS= 0.89378E-03 Markov E=    -418.5120950     t=   850165.2
Qu     212058 E=     -396.2070468871 steps=  748 RMS= 0.90021E-03 Markov E=    -418.5120950     t=   850168.2
Qu     212059 E=     -408.0771522134 steps=  549 RMS= 0.97480E-03 Markov E=    -418.5120950     t=   850170.2
Qu     212060 E=     -416.3917420944 steps=  441 RMS= 0.73575E-03 Markov E=    -418.5120950     t=   850171.6
WARNING - Quench  212061  did not converge
Qu     212061 E=  1014845.1017855620 steps=10000 RMS=  1.0580     Markov E=    -418.5120950     t=   850226.9
Qu     212062 E=     -401.4672219958 steps=  792 RMS= 0.78497E-03 Markov E=    -418.5120950     t=   850230.1
Qu     212063 E=     -396.4439414179 steps=  617 RMS= 0.94894E-03 Markov E=    -418.5120950     t=   850232.3
Qu     212064 E=     -416.1964464998 steps=  516 RMS= 0.93369E-03 Markov E=    -418.5120950     t=   850234.2
Qu     212065 E=     -408.5892041352 steps=  423 RMS= 0.91552E-03 Markov E=    -418.5120950     t=   850235.6
Qu     212066 E=     -417.0898768470 steps=  460 RMS= 0.90667E-03 Markov E=    -418.5120950     t=   850237.1
Qu     212067 E=     -402.1286752495 steps=  480 RMS= 0.91157E-03 Markov E=    -418.5120950     t=   850238.7
Qu     212068 E=     -416.5279812143 steps=  611 RMS= 0.88962E-03 Markov E=    -418.5120950     t=   850241.0
Qu     212069 E=     -382.0174906896 steps=  775 RMS= 0.63371E-03 Markov E=    -418.5120950     t=   850244.1
Qu     212070 E=     -418.3821892448 steps=  431 RMS= 0.93045E-03 Markov E=    -418.5120950     t=   850245.4
Qu     212071 E=     -418.5120898318 steps=  378 RMS= 0.89087E-03 Markov E=    -418.3821892     t=   850246.5
Qu     212072 E=     -416.5279700231 steps=  440 RMS= 0.75767E-03 Markov E=    -418.5120898     t=   850247.9
Qu     212073 E=     -418.5120952997 steps=  286 RMS= 0.98320E-03 Markov E=    -418.5120898     t=   850248.7
Qu     212074 E=     -398.9646019753 steps=  766 RMS= 0.84753E-03 Markov E=    -418.5120953     t=   850251.7
Qu     212075 E=     -408.0470306002 steps=  812 RMS= 0.84369E-03 Markov E=    -418.5120953     t=   850255.1
Qu     212076 E=     -410.8285132978 steps=  682 RMS= 0.84437E-03 Markov E=    -418.5120953     t=   850257.8
Qu     212077 E=     -418.5120838981 steps=  310 RMS= 0.93926E-03 Markov E=    -418.5120953     t=   850258.6
Qu     212078 E=     -416.6537509331 steps=  456 RMS= 0.99532E-03 Markov E=    -418.5120839     t=   850260.1
Qu     212079 E=     -416.6537529942 steps=  424 RMS= 0.89493E-03 Markov E=    -418.5120839     t=   850261.4
Qu     212080 E=     -416.6537512780 steps=  597 RMS= 0.99854E-03 Markov E=    -418.5120839     t=   850263.7
Qu     212081 E=     -416.6537464985 steps=  429 RMS= 0.98402E-03 Markov E=    -418.5120839     t=   850265.0
Qu     212082 E=     -393.4684472672 steps=  639 RMS= 0.58360E-03 Markov E=    -418.5120839     t=   850267.5
Qu     212083 E=     -416.6540514755 steps=  570 RMS= 0.96233E-03 Markov E=    -418.5120839     t=   850269.5
Qu     212084 E=     -416.2900019001 steps=  500 RMS= 0.98877E-03 Markov E=    -418.5120839     t=   850271.2
Qu     212085 E=     -408.0771320575 steps=  479 RMS= 0.94064E-03 Markov E=    -418.5120839     t=   850272.8
Qu     212086 E=     -418.5120884601 steps=  312 RMS= 0.80309E-03 Markov E=    -418.5120839     t=   850273.7
Qu     212087 E=     -408.1977586022 steps=  537 RMS= 0.90844E-03 Markov E=    -418.5120885     t=   850275.5
Qu     212088 E=     -416.1964438015 steps=  699 RMS= 0.85345E-03 Markov E=    -418.5120885     t=   850278.4
Qu     212089 E=     -416.5011257932 steps=  772 RMS= 0.75564E-03 Markov E=    -418.5120885     t=   850281.5
Qu     212090 E=     -394.6934689826 steps=  678 RMS= 0.78413E-03 Markov E=    -418.5120885     t=   850284.2
Qu     212091 E=     -398.1042022486 steps=  512 RMS= 0.85312E-03 Markov E=    -418.5120885     t=   850285.9
Qu     212092 E=     2097.5666913205 steps=  858 RMS= 0.73307E-03 Markov E=    -418.5120885     t=   850289.5
Qu     212093 E=     -418.1072996975 steps=  462 RMS= 0.78677E-03 Markov E=    -418.5120885     t=   850291.0
Qu     212094 E=     -415.0937306529 steps=  428 RMS= 0.96668E-03 Markov E=    -418.1072997     t=   850292.3
Qu     212095 E=     -417.9748954563 steps=  334 RMS= 0.80727E-03 Markov E=    -418.1072997     t=   850293.3
Qu     212096 E=     -399.7192597332 steps=  630 RMS= 0.94996E-03 Markov E=    -417.9748955     t=   850295.6
Qu     212097 E=     -416.2037729577 steps=  497 RMS= 0.99151E-03 Markov E=    -417.9748955     t=   850297.5
Qu     212098 E=     -416.2037412971 steps=  455 RMS= 0.87990E-03 Markov E=    -416.2037730     t=   850299.4
Qu     212099 E=     -418.1072935010 steps=  321 RMS= 0.83568E-03 Markov E=    -416.2037413     t=   850300.3
Qu     212100 E=     -396.2801242365 steps=  548 RMS= 0.88871E-03 Markov E=    -418.1072935     t=   850302.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     212101 E=     -418.6807075692 steps=  766 RMS= 0.81092E-03 Markov E=    -418.1072935     t=   850305.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212102  did not converge
Qu     212102 E=   555884.1747966934 steps= 4445 RMS= 0.48987E-02 Markov E=    -418.6807076     t=   850329.3
Qu     212103 E=     -415.7388788790 steps=  397 RMS= 0.81037E-03 Markov E=    -418.6807076     t=   850330.5
Qu     212104 E=     -389.3167479791 steps=  633 RMS= 0.84982E-03 Markov E=    -418.6807076     t=   850332.9
Qu     212105 E=     -406.9406566524 steps=  425 RMS= 0.88092E-03 Markov E=    -418.6807076     t=   850334.2
Qu     212106 E=     -418.6806960167 steps=  338 RMS= 0.90066E-03 Markov E=    -418.6807076     t=   850335.2
Qu     212107 E=     -397.2271008415 steps=  566 RMS= 0.98063E-03 Markov E=    -418.6806960     t=   850337.3
Qu     212108 E=     -408.6267760656 steps=  410 RMS= 0.92114E-03 Markov E=    -418.6806960     t=   850338.5
Qu     212109 E=     -418.3287881496 steps=  349 RMS= 0.85977E-03 Markov E=    -418.6806960     t=   850339.5
Qu     212110 E=     -402.6521565105 steps=  477 RMS= 0.91420E-03 Markov E=    -418.6806960     t=   850341.1
Qu     212111 E=     -409.6016897555 steps=  722 RMS= 0.80018E-03 Markov E=    -418.6806960     t=   850344.1
Qu     212112 E=     -405.3051009557 steps=  635 RMS= 0.85384E-03 Markov E=    -418.6806960     t=   850346.5
Qu     212113 E=     -414.7949460480 steps=  332 RMS= 0.85599E-03 Markov E=    -418.6806960     t=   850347.4
Qu     212114 E=     -413.6349678041 steps=  719 RMS= 0.87418E-03 Markov E=    -418.6806960     t=   850350.3
Qu     212115 E=     -418.6806935036 steps=  323 RMS= 0.98742E-03 Markov E=    -418.6806960     t=   850351.2
Qu     212116 E=     -407.7890507924 steps=  580 RMS= 0.94529E-03 Markov E=    -418.6806935     t=   850353.2
Qu     212117 E=     -411.4120053838 steps=  459 RMS= 0.93229E-03 Markov E=    -418.6806935     t=   850354.7
Qu     212118 E=     -411.4120062735 steps=  408 RMS= 0.90113E-03 Markov E=    -418.6806935     t=   850355.9
Qu     212119 E=     -418.6807109880 steps=  390 RMS= 0.74953E-03 Markov E=    -418.6806935     t=   850357.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212120  did not converge
Qu     212120 E=   431829.2305849772 steps= 7198 RMS= 0.31138E-02 Markov E=    -418.6807110     t=   850396.5
Qu     212121 E=     -414.7165056733 steps=  491 RMS= 0.97460E-03 Markov E=    -418.6807110     t=   850398.1
Qu     212122 E=     -413.9913517799 steps=  445 RMS= 0.95255E-03 Markov E=    -418.6807110     t=   850399.5
Qu     212123 E=     -391.7533629467 steps=  465 RMS= 0.79328E-03 Markov E=    -418.6807110     t=   850401.0
Qu     212124 E=     -419.2023880842 steps=  391 RMS= 0.81729E-03 Markov E=    -418.6807110     t=   850402.2
Qu     212125 E=     -396.9223461115 steps=  484 RMS= 0.76450E-03 Markov E=    -419.2023881     t=   850403.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212126  did not converge
Qu     212126 E=   557932.3834895056 steps= 7470 RMS= 0.78682E-02 Markov E=    -419.2023881     t=   850443.1
Qu     212127 E=     -418.6807007574 steps=  334 RMS= 0.90501E-03 Markov E=    -419.2023881     t=   850444.0
Qu     212128 E=     -418.6807109185 steps=  397 RMS= 0.90459E-03 Markov E=    -418.6807008     t=   850445.2
Qu     212129 E=     -403.3135915191 steps=  507 RMS= 0.83170E-03 Markov E=    -418.6807109     t=   850447.0
Qu     212130 E=     -418.6807025583 steps=  333 RMS= 0.83287E-03 Markov E=    -418.6807109     t=   850447.9
Qu     212131 E=     -418.6807084462 steps=  283 RMS= 0.74175E-03 Markov E=    -418.6807026     t=   850448.6
Qu     212132 E=     -406.2414031959 steps=  780 RMS= 0.96776E-03 Markov E=    -418.6807084     t=   850451.8
Qu     212133 E=     -414.7958703386 steps=  531 RMS= 0.79882E-03 Markov E=    -418.6807084     t=   850453.7
Qu     212134 E=     -411.4120169551 steps=  499 RMS= 0.82715E-03 Markov E=    -418.6807084     t=   850455.3
Qu     212135 E=     -395.2245153944 steps=  452 RMS= 0.72825E-03 Markov E=    -418.6807084     t=   850456.8
Qu     212136 E=     -411.4120125424 steps=  485 RMS= 0.91491E-03 Markov E=    -418.6807084     t=   850458.4
Qu     212137 E=     -415.8760463289 steps=  328 RMS= 0.89453E-03 Markov E=    -418.6807084     t=   850459.3
Qu     212138 E=     -408.4438339362 steps=  411 RMS= 0.98085E-03 Markov E=    -418.6807084     t=   850460.6
Qu     212139 E=     -406.0585591482 steps=  435 RMS= 0.94579E-03 Markov E=    -418.6807084     t=   850461.9
Qu     212140 E=     -410.5105315182 steps=  739 RMS= 0.90453E-03 Markov E=    -418.6807084     t=   850464.9
Qu     212141 E=     -411.4120041541 steps=  479 RMS= 0.96183E-03 Markov E=    -418.6807084     t=   850466.5
Qu     212142 E=     -407.7907399740 steps=  505 RMS= 0.89886E-03 Markov E=    -418.6807084     t=   850468.3
Qu     212143 E=     -408.4976339172 steps=  361 RMS= 0.99216E-03 Markov E=    -418.6807084     t=   850469.3
Qu     212144 E=     -415.8552118368 steps=  362 RMS= 0.99919E-03 Markov E=    -418.6807084     t=   850470.3
Qu     212145 E=     -394.0691722339 steps=  565 RMS= 0.90084E-03 Markov E=    -418.6807084     t=   850472.3
Qu     212146 E=     -418.6806851921 steps=  348 RMS= 0.99400E-03 Markov E=    -418.6807084     t=   850473.3
Qu     212147 E=     -408.4438397162 steps=  360 RMS= 0.83403E-03 Markov E=    -418.6806852     t=   850474.3
Qu     212148 E=     -418.6806939441 steps=  351 RMS= 0.98006E-03 Markov E=    -418.6806852     t=   850475.3
Qu     212149 E=     -412.7413194092 steps=  436 RMS= 0.82018E-03 Markov E=    -418.6806939     t=   850476.7
Qu     212150 E=     -417.1085131892 steps=  376 RMS= 0.98414E-03 Markov E=    -418.6806939     t=   850477.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     212151 E=     -415.8551818853 steps=  286 RMS= 0.98812E-03 Markov E=    -418.6806939     t=   850478.5
Qu     212152 E=     -411.4120040750 steps=  369 RMS= 0.87511E-03 Markov E=    -418.6806939     t=   850479.6
Qu     212153 E=     2095.4627167220 steps=  868 RMS= 0.90446E-03 Markov E=    -418.6806939     t=   850483.3
Qu     212154 E=     -419.1996354218 steps=  410 RMS= 0.86332E-03 Markov E=    -418.6806939     t=   850484.6
Qu     212155 E=     -406.6694320840 steps=  377 RMS= 0.88483E-03 Markov E=    -419.1996354     t=   850485.7
Qu     212156 E=     -419.1996294237 steps=  291 RMS= 0.97566E-03 Markov E=    -419.1996354     t=   850486.4
Qu     212157 E=     -419.1996470206 steps=  302 RMS= 0.84206E-03 Markov E=    -419.1996294     t=   850487.2
Qu     212158 E=     -399.8499011939 steps=  469 RMS= 0.95047E-03 Markov E=    -419.1996470     t=   850488.8
Qu     212159 E=     -415.8552311386 steps=  480 RMS= 0.92525E-03 Markov E=    -419.1996470     t=   850490.4
Qu     212160 E=     -393.2583139498 steps=  833 RMS= 0.93988E-03 Markov E=    -419.1996470     t=   850493.8
Qu     212161 E=     -408.7880006163 steps=  411 RMS= 0.95248E-03 Markov E=    -419.1996470     t=   850495.1
Qu     212162 E=     -419.1996468082 steps=  395 RMS= 0.85086E-03 Markov E=    -419.1996470     t=   850496.3
Qu     212163 E=     -406.6694306046 steps=  522 RMS= 0.97763E-03 Markov E=    -419.1996468     t=   850498.1
Qu     212164 E=     -419.1996461544 steps=  358 RMS= 0.79321E-03 Markov E=    -419.1996468     t=   850499.1
Qu     212165 E=     -396.7901047546 steps=  466 RMS= 0.86317E-03 Markov E=    -419.1996462     t=   850500.6
Qu     212166 E=     -419.2023688427 steps=  418 RMS= 0.86958E-03 Markov E=    -419.1996462     t=   850501.9
Qu     212167 E=     -395.9447637331 steps=  738 RMS= 0.87128E-03 Markov E=    -419.2023688     t=   850504.9
Qu     212168 E=     -415.8760331440 steps=  321 RMS= 0.98069E-03 Markov E=    -419.2023688     t=   850505.8
Qu     212169 E=     -415.8760448047 steps=  508 RMS= 0.82929E-03 Markov E=    -419.2023688     t=   850507.5
Qu     212170 E=     -416.8078039381 steps=  426 RMS= 0.90291E-03 Markov E=    -419.2023688     t=   850508.9
Qu     212171 E=     -419.1996390719 steps=  355 RMS= 0.99855E-03 Markov E=    -419.2023688     t=   850509.9
Qu     212172 E=     -415.8760287091 steps=  473 RMS= 0.99960E-03 Markov E=    -419.1996391     t=   850511.4
Qu     212173 E=     -415.8552212634 steps=  385 RMS= 0.86933E-03 Markov E=    -419.1996391     t=   850512.6
Qu     212174 E=     -415.8760348641 steps=  377 RMS= 0.90761E-03 Markov E=    -419.1996391     t=   850513.7
Qu     212175 E=     -415.8760470869 steps=  454 RMS= 0.82589E-03 Markov E=    -419.1996391     t=   850515.1
Qu     212176 E=     -401.0353769520 steps=  428 RMS= 0.94683E-03 Markov E=    -419.1996391     t=   850516.5
Qu     212177 E=     -415.8760257976 steps=  355 RMS= 0.92427E-03 Markov E=    -419.1996391     t=   850517.5
Qu     212178 E=     -416.8077985056 steps=  457 RMS= 0.99962E-03 Markov E=    -419.1996391     t=   850519.0
Qu     212179 E=     -419.1996407266 steps=  358 RMS= 0.98467E-03 Markov E=    -419.1996391     t=   850520.0
Qu     212180 E=     -415.8552231892 steps=  475 RMS= 0.99388E-03 Markov E=    -419.1996407     t=   850521.5
Qu     212181 E=     -415.8760301690 steps=  348 RMS= 0.94117E-03 Markov E=    -415.8552232     t=   850522.5
Qu     212182 E=     -416.8616738268 steps=  650 RMS= 0.81979E-03 Markov E=    -415.8760302     t=   850525.0
Qu     212183 E=     -420.5037256977 steps=  372 RMS= 0.83485E-03 Markov E=    -416.8616738     t=   850526.1
Qu     212184 E=     -417.9488162727 steps=  815 RMS= 0.88044E-03 Markov E=    -420.5037257     t=   850529.4
Qu     212185 E=     -406.7049805474 steps=  683 RMS= 0.93528E-03 Markov E=    -417.9488163     t=   850532.1
Qu     212186 E=     -417.9240687693 steps=  296 RMS= 0.89548E-03 Markov E=    -417.9488163     t=   850532.9
Qu     212187 E=     3288.1607859195 steps=  803 RMS= 0.98579E-03 Markov E=    -417.9240688     t=   850536.2
WARNING - Quench  212188  did not converge
Qu     212188 E=  1032258.9099098150 steps=10000 RMS= 0.16466     Markov E=    -417.9240688     t=   850591.3
Qu     212189 E=     -414.9128650629 steps=  503 RMS= 0.87107E-03 Markov E=    -417.9240688     t=   850593.1
Qu     212190 E=     -415.8774381582 steps=  274 RMS= 0.82297E-03 Markov E=    -414.9128651     t=   850593.8
Qu     212191 E=     -399.3874390375 steps=  827 RMS= 0.87482E-03 Markov E=    -415.8774382     t=   850597.2
Qu     212192 E=     -415.8774403931 steps=  378 RMS= 0.91949E-03 Markov E=    -415.8774382     t=   850598.3
Qu     212193 E=     -419.9861548499 steps=  357 RMS= 0.99057E-03 Markov E=    -415.8774404     t=   850599.3
Qu     212194 E=     -420.5037166231 steps=  422 RMS= 0.97363E-03 Markov E=    -419.9861548     t=   850600.6
Qu     212195 E=     -415.7247492934 steps=  487 RMS= 0.98061E-03 Markov E=    -420.5037166     t=   850602.2
Qu     212196 E=     -420.5037180482 steps=  338 RMS= 0.91078E-03 Markov E=    -420.5037166     t=   850603.2
Qu     212197 E=     -391.7145279223 steps=  393 RMS= 0.99833E-03 Markov E=    -420.5037180     t=   850604.4
Qu     212198 E=     -420.5037462731 steps=  595 RMS= 0.98733E-03 Markov E=    -420.5037180     t=   850606.7
Qu     212199 E=     -416.8078105441 steps=  374 RMS= 0.83529E-03 Markov E=    -420.5037463     t=   850607.8
Qu     212200 E=     -420.5036817629 steps=  338 RMS= 0.96445E-03 Markov E=    -420.5037463     t=   850608.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     212201 E=     -413.0758413337 steps=  382 RMS= 0.93254E-03 Markov E=    -420.5036818     t=   850609.9
Qu     212202 E=     -410.1505331181 steps=  450 RMS= 0.82810E-03 Markov E=    -420.5036818     t=   850611.4
Qu     212203 E=     -408.1995329239 steps=  361 RMS= 0.86333E-03 Markov E=    -420.5036818     t=   850612.4
Qu     212204 E=     -416.8078095700 steps=  397 RMS= 0.94752E-03 Markov E=    -420.5036818     t=   850613.6
Qu     212205 E=     -419.9861646882 steps=  325 RMS= 0.89523E-03 Markov E=    -420.5036818     t=   850614.5
Qu     212206 E=     -412.3128665107 steps=  570 RMS= 0.88130E-03 Markov E=    -419.9861647     t=   850616.6
Qu     212207 E=     2101.9266832748 steps=  571 RMS= 0.99046E-03 Markov E=    -419.9861647     t=   850618.7
Qu     212208 E=     -412.3128807259 steps=  540 RMS= 0.98488E-03 Markov E=    -419.9861647     t=   850620.6
Qu     212209 E=     -412.3128669467 steps=  569 RMS= 0.82159E-03 Markov E=    -419.9861647     t=   850622.7
Qu     212210 E=     -419.9861626782 steps=  316 RMS= 0.97773E-03 Markov E=    -419.9861647     t=   850623.6
Qu     212211 E=     -413.9630842475 steps=  737 RMS= 0.83408E-03 Markov E=    -419.9861627     t=   850626.6
Qu     212212 E=     -419.9861569124 steps=  356 RMS= 0.88130E-03 Markov E=    -419.9861627     t=   850627.6
Qu     212213 E=     -418.0967212663 steps=  421 RMS= 0.94242E-03 Markov E=    -419.9861569     t=   850628.9
Qu     212214 E=     -403.7446534262 steps=  460 RMS= 0.98467E-03 Markov E=    -419.9861569     t=   850630.4
Qu     212215 E=     -416.8077962741 steps=  351 RMS= 0.95896E-03 Markov E=    -419.9861569     t=   850631.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212216  did not converge
Qu     212216 E=   557874.1587023735 steps= 7063 RMS= 0.12141E-01 Markov E=    -419.9861569     t=   850670.2
Qu     212217 E=     -412.3128722694 steps=  492 RMS= 0.98232E-03 Markov E=    -419.9861569     t=   850671.8
WARNING - Quench  212218  did not converge
Qu     212218 E=  1015069.9348741620 steps=10000 RMS=  2.6717     Markov E=    -419.9861569     t=   850727.0
Qu     212219 E=     -419.9861388580 steps=  362 RMS= 0.88088E-03 Markov E=    -419.9861569     t=   850728.1
Qu     212220 E=     -412.7548516701 steps=  427 RMS= 0.87665E-03 Markov E=    -419.9861389     t=   850729.4
Qu     212221 E=     -398.5335811969 steps=  521 RMS= 0.97848E-03 Markov E=    -419.9861389     t=   850731.3
Qu     212222 E=     -396.2949063069 steps=  541 RMS= 0.85016E-03 Markov E=    -419.9861389     t=   850733.2
Qu     212223 E=     -416.8077756529 steps=  351 RMS= 0.93298E-03 Markov E=    -419.9861389     t=   850734.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212224  did not converge
Qu     212224 E=     -416.6615883759 steps=  975 RMS= 0.60624E-02 Markov E=    -416.8077757     t=   850738.6
Qu     212225 E=     -403.5751661876 steps=  718 RMS= 0.98444E-03 Markov E=    -416.6615884     t=   850741.4
Qu     212226 E=     -416.6366117296 steps=  449 RMS= 0.84715E-03 Markov E=    -416.6615884     t=   850742.9
Qu     212227 E=     -414.9072715043 steps=  616 RMS= 0.89142E-03 Markov E=    -416.6366117     t=   850745.2
Qu     212228 E=     -415.7247553357 steps=  486 RMS= 0.96500E-03 Markov E=    -416.6366117     t=   850746.9
Qu     212229 E=     -397.7433000892 steps=  431 RMS= 0.99653E-03 Markov E=    -416.6366117     t=   850748.2
Qu     212230 E=     -418.2965716339 steps=  314 RMS= 0.95001E-03 Markov E=    -416.6366117     t=   850749.1
Qu     212231 E=     -414.6910504732 steps=  325 RMS= 0.98118E-03 Markov E=    -418.2965716     t=   850750.0
Qu     212232 E=     -417.0019813002 steps=  303 RMS= 0.82719E-03 Markov E=    -418.2965716     t=   850750.8
Qu     212233 E=     -408.8937839094 steps=  435 RMS= 0.96744E-03 Markov E=    -417.0019813     t=   850752.2
Qu     212234 E=     -417.1500727227 steps=  382 RMS= 0.99210E-03 Markov E=    -417.0019813     t=   850753.3
Qu     212235 E=     -403.8291473928 steps=  406 RMS= 0.95997E-03 Markov E=    -417.1500727     t=   850754.5
Qu     212236 E=     -406.9084312269 steps=  470 RMS= 0.98529E-03 Markov E=    -417.1500727     t=   850756.1
Qu     212237 E=     -394.0385928380 steps=  783 RMS= 0.86589E-03 Markov E=    -417.1500727     t=   850759.3
Qu     212238 E=     -416.7043197641 steps=  433 RMS= 0.91443E-03 Markov E=    -417.1500727     t=   850760.7
Qu     212239 E=     -412.5323007325 steps=  443 RMS= 0.82000E-03 Markov E=    -417.1500727     t=   850762.1
Qu     212240 E=     -417.1500722238 steps=  259 RMS= 0.94471E-03 Markov E=    -417.1500727     t=   850762.8
Qu     212241 E=     -417.1500757031 steps=  306 RMS= 0.92737E-03 Markov E=    -417.1500722     t=   850763.6
Qu     212242 E=     -419.7007084832 steps=  353 RMS= 0.99537E-03 Markov E=    -417.1500757     t=   850764.6
Qu     212243 E=     -417.2239632755 steps=  779 RMS= 0.75969E-03 Markov E=    -419.7007085     t=   850767.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212244  did not converge
Qu     212244 E=   414840.7945888399 steps= 4733 RMS= 0.76874E-02 Markov E=    -419.7007085     t=   850793.8
Qu     212245 E=     -413.4736273045 steps=  521 RMS= 0.97473E-03 Markov E=    -419.7007085     t=   850795.6
Qu     212246 E=     -414.2701598149 steps=  551 RMS= 0.93392E-03 Markov E=    -419.7007085     t=   850797.7
Qu     212247 E=     -400.1579365769 steps=  605 RMS= 0.80258E-03 Markov E=    -419.7007085     t=   850800.0
Qu     212248 E=     -415.5702786226 steps=  509 RMS= 0.76472E-03 Markov E=    -419.7007085     t=   850801.8
Qu     212249 E=     -419.7007128420 steps=  319 RMS= 0.81478E-03 Markov E=    -419.7007085     t=   850802.7
Qu     212250 E=     -415.8218407894 steps=  429 RMS= 0.94415E-03 Markov E=    -419.7007128     t=   850804.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     212251 E=     -419.7007122887 steps=  264 RMS= 0.96342E-03 Markov E=    -419.7007128     t=   850804.7
Qu     212252 E=     -411.1868461936 steps=  534 RMS= 0.88943E-03 Markov E=    -419.7007123     t=   850806.6
Qu     212253 E=     -419.7007121618 steps=  338 RMS= 0.86469E-03 Markov E=    -419.7007123     t=   850807.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212254  did not converge
Qu     212254 E=   557924.3712063227 steps= 6675 RMS= 0.16634E-01 Markov E=    -419.7007122     t=   850844.1
Qu     212255 E=     -398.6829967407 steps=  505 RMS= 0.83372E-03 Markov E=    -419.7007122     t=   850845.8
Qu     212256 E=     -419.7007097048 steps=  307 RMS= 0.85455E-03 Markov E=    -419.7007122     t=   850846.6
Qu     212257 E=     -400.0262013192 steps=  531 RMS= 0.88781E-03 Markov E=    -419.7007097     t=   850848.5
Qu     212258 E=     -402.5266612801 steps=  494 RMS= 0.70450E-03 Markov E=    -419.7007097     t=   850850.1
Qu     212259 E=     -419.7007102988 steps=  414 RMS= 0.87535E-03 Markov E=    -419.7007097     t=   850851.4
Qu     212260 E=     -413.7473362592 steps=  356 RMS= 0.93653E-03 Markov E=    -419.7007103     t=   850852.4
Qu     212261 E=     -419.7007119030 steps=  339 RMS= 0.93463E-03 Markov E=    -419.7007103     t=   850853.4
Qu     212262 E=     -419.7007261799 steps=  312 RMS= 0.65146E-03 Markov E=    -419.7007119     t=   850854.2
Qu     212263 E=     -417.5838796663 steps=  457 RMS= 0.81366E-03 Markov E=    -419.7007262     t=   850855.7
Qu     212264 E=     -413.7477876939 steps=  374 RMS= 0.98240E-03 Markov E=    -419.7007262     t=   850856.8
Qu     212265 E=     -419.7007212601 steps=  428 RMS= 0.72030E-03 Markov E=    -419.7007262     t=   850858.1
Qu     212266 E=     -419.7007117017 steps=  383 RMS= 0.89363E-03 Markov E=    -419.7007213     t=   850859.3
Qu     212267 E=     -414.6969672015 steps=  566 RMS= 0.97979E-03 Markov E=    -419.7007117     t=   850861.3
Qu     212268 E=     3290.5371916579 steps=  781 RMS= 0.62321E-03 Markov E=    -419.7007117     t=   850864.6
Qu     212269 E=     -415.4642631267 steps=  409 RMS= 0.94137E-03 Markov E=    -419.7007117     t=   850865.8
Qu     212270 E=     -404.1594514042 steps=  594 RMS= 0.90355E-03 Markov E=    -419.7007117     t=   850868.0
Qu     212271 E=     -402.2990198545 steps=  450 RMS= 0.90002E-03 Markov E=    -419.7007117     t=   850869.4
Qu     212272 E=     -419.7006944832 steps=  301 RMS= 0.99582E-03 Markov E=    -419.7007117     t=   850870.2
Qu     212273 E=     -418.6596735910 steps=  316 RMS= 0.91749E-03 Markov E=    -419.7006945     t=   850871.1
Qu     212274 E=     -417.8015029372 steps=  475 RMS= 0.94235E-03 Markov E=    -419.7006945     t=   850872.6
Qu     212275 E=     -419.7007133379 steps=  324 RMS= 0.86056E-03 Markov E=    -419.7006945     t=   850873.5
Qu     212276 E=     -418.9764063805 steps=  393 RMS= 0.73503E-03 Markov E=    -419.7007133     t=   850874.7
Qu     212277 E=     -400.8888610228 steps=  630 RMS= 0.97754E-03 Markov E=    -418.9764064     t=   850877.1
Qu     212278 E=     -400.0845211466 steps=  674 RMS= 0.94048E-03 Markov E=    -418.9764064     t=   850879.7
Qu     212279 E=     -412.4645752268 steps=  458 RMS= 0.86099E-03 Markov E=    -418.9764064     t=   850881.2
Qu     212280 E=     -418.9763690812 steps=  305 RMS= 0.99284E-03 Markov E=    -418.9764064     t=   850882.0
Qu     212281 E=     -418.9764036688 steps=  340 RMS= 0.88424E-03 Markov E=    -418.9763691     t=   850883.0
Qu     212282 E=     -418.9763937867 steps=  275 RMS= 0.79370E-03 Markov E=    -418.9764037     t=   850883.7
Qu     212283 E=     -397.3850732035 steps=  666 RMS= 0.96576E-03 Markov E=    -418.9763938     t=   850886.3
Qu     212284 E=     -418.9764007258 steps=  326 RMS= 0.84811E-03 Markov E=    -418.9763938     t=   850887.2
Qu     212285 E=     -418.9764032672 steps=  325 RMS= 0.72315E-03 Markov E=    -418.9764007     t=   850888.1
Qu     212286 E=     -418.9764041808 steps=  448 RMS= 0.74093E-03 Markov E=    -418.9764033     t=   850889.6
Qu     212287 E=     -416.3256115751 steps=  624 RMS= 0.74137E-03 Markov E=    -418.9764042     t=   850891.9
Qu     212288 E=     -419.0828674317 steps=  357 RMS= 0.95161E-03 Markov E=    -418.9764042     t=   850893.0
Qu     212289 E=     -419.0828744529 steps=  290 RMS= 0.91028E-03 Markov E=    -419.0828674     t=   850893.7
Qu     212290 E=     -399.4548585742 steps=  773 RMS= 0.88168E-03 Markov E=    -419.0828745     t=   850896.9
Qu     212291 E=     -408.3661920056 steps=  567 RMS= 0.91461E-03 Markov E=    -419.0828745     t=   850899.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212292  did not converge
Qu     212292 E=  1064205.7674505180 steps= 3717 RMS= 0.14186     Markov E=    -419.0828745     t=   850919.1
Qu     212293 E=     -413.7042935605 steps=  455 RMS= 0.94812E-03 Markov E=    -419.0828745     t=   850920.6
Qu     212294 E=     -418.8199005657 steps=  449 RMS= 0.90176E-03 Markov E=    -419.0828745     t=   850922.1
Qu     212295 E=     -416.6648357558 steps=  247 RMS= 0.86727E-03 Markov E=    -418.8199006     t=   850922.7
Qu     212296 E=     -417.1772541852 steps=  476 RMS= 0.84041E-03 Markov E=    -418.8199006     t=   850924.2
Qu     212297 E=     -398.3636845681 steps=  591 RMS= 0.81487E-03 Markov E=    -417.1772542     t=   850926.4
Qu     212298 E=     -398.2540170044 steps=  458 RMS= 0.87662E-03 Markov E=    -417.1772542     t=   850927.9
Qu     212299 E=     -411.5574135789 steps=  540 RMS= 0.97994E-03 Markov E=    -417.1772542     t=   850929.8
Qu     212300 E=     -417.1772289345 steps=  372 RMS= 0.93150E-03 Markov E=    -417.1772542     t=   850930.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     212301 E=     -415.7883954947 steps=  388 RMS= 0.79583E-03 Markov E=    -417.1772289     t=   850932.1
Qu     212302 E=     -415.1680441053 steps=  316 RMS= 0.92782E-03 Markov E=    -417.1772289     t=   850933.0
Qu     212303 E=     -415.1680732242 steps=  379 RMS= 0.78640E-03 Markov E=    -417.1772289     t=   850934.0
Qu     212304 E=     -417.1772307612 steps=  337 RMS= 0.87344E-03 Markov E=    -417.1772289     t=   850935.0
Qu     212305 E=     -417.1772471452 steps=  530 RMS= 0.99161E-03 Markov E=    -417.1772308     t=   850936.8
Qu     212306 E=     -417.1772009447 steps=  354 RMS= 0.94066E-03 Markov E=    -417.1772471     t=   850937.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212307  did not converge
Qu     212307 E=   557875.5907825512 steps= 5431 RMS= 0.36666E-01 Markov E=    -417.1772009     t=   850967.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212308  did not converge
Qu     212308 E=   557863.1875365095 steps= 4551 RMS= 0.88791E-02 Markov E=    -417.1772009     t=   850992.4
Qu     212309 E=     -413.3733850699 steps=  394 RMS= 0.90770E-03 Markov E=    -417.1772009     t=   850993.6
Qu     212310 E=     -415.8484401755 steps=  494 RMS= 0.74863E-03 Markov E=    -413.3733851     t=   850995.3
Qu     212311 E=     -409.1478826997 steps=  518 RMS= 0.89928E-03 Markov E=    -415.8484402     t=   850997.1
Qu     212312 E=     -415.8484370661 steps=  620 RMS= 0.97362E-03 Markov E=    -415.8484402     t=   850999.5
Qu     212313 E=     -415.8484093877 steps=  350 RMS= 0.90154E-03 Markov E=    -415.8484371     t=   851000.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212314  did not converge
Qu     212314 E=   147195.0964213315 steps= 7196 RMS= 0.17804E-02 Markov E=    -415.8484094     t=   851039.9
Qu     212315 E=     -415.7436559831 steps=  349 RMS= 0.81576E-03 Markov E=    -415.8484094     t=   851040.9
Qu     212316 E=     -413.3231867816 steps=  317 RMS= 0.93048E-03 Markov E=    -415.7436560     t=   851041.8
Qu     212317 E=     -412.8643648758 steps=  375 RMS= 0.82433E-03 Markov E=    -415.7436560     t=   851043.0
Qu     212318 E=     -415.1309049881 steps=  469 RMS= 0.98742E-03 Markov E=    -415.7436560     t=   851044.5
Qu     212319 E=     -407.6146719044 steps=  531 RMS= 0.90972E-03 Markov E=    -415.7436560     t=   851046.4
Qu     212320 E=     -392.9519828491 steps=  647 RMS= 0.85028E-03 Markov E=    -415.7436560     t=   851048.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212321  did not converge
Qu     212321 E=   418341.2082615852 steps= 5582 RMS= 0.30767E-02 Markov E=    -415.7436560     t=   851079.5
Qu     212322 E=     -409.1053063720 steps=  642 RMS= 0.86638E-03 Markov E=    -415.7436560     t=   851081.9
Qu     212323 E=     -406.5375502480 steps=  395 RMS= 0.89115E-03 Markov E=    -415.7436560     t=   851083.1
Qu     212324 E=     -416.1835703837 steps=  249 RMS= 0.78543E-03 Markov E=    -415.7436560     t=   851083.7
Qu     212325 E=     -417.7694375946 steps=  470 RMS= 0.84007E-03 Markov E=    -416.1835704     t=   851085.3
Qu     212326 E=     -398.4253987517 steps=  557 RMS= 0.85449E-03 Markov E=    -417.7694376     t=   851087.2
Qu     212327 E=     -417.4918775862 steps=  588 RMS= 0.75908E-03 Markov E=    -417.7694376     t=   851089.5
Qu     212328 E=     -407.6146017016 steps=  662 RMS= 0.77826E-03 Markov E=    -417.4918776     t=   851092.1
Qu     212329 E=     -404.6706401882 steps=  371 RMS= 0.90909E-03 Markov E=    -417.4918776     t=   851093.1
Qu     212330 E=     -401.7861735510 steps=  414 RMS= 0.95710E-03 Markov E=    -417.4918776     t=   851094.4
Qu     212331 E=     -401.9553343646 steps=  423 RMS= 0.96339E-03 Markov E=    -417.4918776     t=   851095.7
Qu     212332 E=     -409.2033632593 steps=  546 RMS= 0.74384E-03 Markov E=    -417.4918776     t=   851097.6
Qu     212333 E=     -393.8931492019 steps=  489 RMS= 0.86032E-03 Markov E=    -417.4918776     t=   851099.3
Qu     212334 E=     -415.2819232360 steps=  515 RMS= 0.93653E-03 Markov E=    -417.4918776     t=   851101.1
Qu     212335 E=     -404.1085835582 steps=  500 RMS= 0.99960E-03 Markov E=    -417.4918776     t=   851102.7
Qu     212336 E=     -414.3659795540 steps=  341 RMS= 0.83119E-03 Markov E=    -417.4918776     t=   851103.7
Qu     212337 E=     -417.4911993707 steps=  361 RMS= 0.99743E-03 Markov E=    -417.4918776     t=   851104.7
Qu     212338 E=     -417.5394464083 steps=  548 RMS= 0.92228E-03 Markov E=    -417.4911994     t=   851106.7
Qu     212339 E=     -415.5196210909 steps=  323 RMS= 0.95229E-03 Markov E=    -417.5394464     t=   851107.6
Qu     212340 E=     -415.5373614274 steps=  375 RMS= 0.78732E-03 Markov E=    -417.5394464     t=   851108.7
Qu     212341 E=     -407.6452861711 steps=  474 RMS= 0.94191E-03 Markov E=    -415.5373614     t=   851110.3
Qu     212342 E=     -415.5373579579 steps=  298 RMS= 0.91982E-03 Markov E=    -415.5373614     t=   851111.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212343  did not converge
Qu     212343 E=   970204.7147119939 steps= 7703 RMS= 0.55250E-01 Markov E=    -415.5373580     t=   851154.1
Qu     212344 E=     -415.5373622620 steps=  310 RMS= 0.89455E-03 Markov E=    -415.5373580     t=   851154.9
Qu     212345 E=     -416.8838790995 steps=  300 RMS= 0.98084E-03 Markov E=    -415.5373623     t=   851155.7
Qu     212346 E=     -409.7127292077 steps=  448 RMS= 0.92844E-03 Markov E=    -416.8838791     t=   851157.1
Qu     212347 E=     -416.8838824524 steps=  299 RMS= 0.98730E-03 Markov E=    -416.8838791     t=   851157.9
Qu     212348 E=     -408.9772795512 steps=  481 RMS= 0.99810E-03 Markov E=    -416.8838825     t=   851159.6
Qu     212349 E=     -416.8838822736 steps=  292 RMS= 0.83809E-03 Markov E=    -416.8838825     t=   851160.3
Qu     212350 E=     -410.1127200405 steps=  335 RMS= 0.89908E-03 Markov E=    -416.8838823     t=   851161.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     212351 E=     -412.4804791197 steps=  450 RMS= 0.98736E-03 Markov E=    -416.8838823     t=   851162.7
Qu     212352 E=     -418.3433586129 steps=  737 RMS= 0.83084E-03 Markov E=    -416.8838823     t=   851165.8
Qu     212353 E=     2086.5589151589 steps=  392 RMS= 0.74391E-03 Markov E=    -418.3433586     t=   851166.9
Qu     212354 E=     -406.5135632885 steps=  610 RMS= 0.82124E-03 Markov E=    -418.3433586     t=   851169.2
Qu     212355 E=     -418.3433336293 steps=  376 RMS= 0.98255E-03 Markov E=    -418.3433586     t=   851170.3
Qu     212356 E=     -414.3119896893 steps=  846 RMS= 0.68200E-03 Markov E=    -418.3433336     t=   851173.9
Qu     212357 E=     -418.3433608863 steps=  336 RMS= 0.90442E-03 Markov E=    -418.3433336     t=   851174.8
Qu     212358 E=     2928.1270006745 steps=  699 RMS= 0.87310E-03 Markov E=    -418.3433609     t=   851177.6
Qu     212359 E=     -415.9570022834 steps=  442 RMS= 0.98045E-03 Markov E=    -418.3433609     t=   851179.0
Qu     212360 E=     -416.0685843859 steps=  497 RMS= 0.78142E-03 Markov E=    -418.3433609     t=   851180.7
Qu     212361 E=     -418.0910099191 steps=  437 RMS= 0.79667E-03 Markov E=    -418.3433609     t=   851182.1
Qu     212362 E=     -418.3433635819 steps=  333 RMS= 0.92746E-03 Markov E=    -418.0910099     t=   851183.1
Qu     212363 E=     -418.3433693675 steps=  367 RMS= 0.95674E-03 Markov E=    -418.3433636     t=   851184.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212364  did not converge
Qu     212364 E=   418335.9491499714 steps= 5615 RMS= 0.10704E-01 Markov E=    -418.3433694     t=   851215.0
Qu     212365 E=     -406.0544695795 steps=  902 RMS= 0.97504E-03 Markov E=    -418.3433694     t=   851218.8
Qu     212366 E=     -408.3250427314 steps=  423 RMS= 0.99637E-03 Markov E=    -418.3433694     t=   851220.2
Qu     212367 E=     -419.3808004706 steps=  440 RMS= 0.94390E-03 Markov E=    -418.3433694     t=   851221.6
Qu     212368 E=     -419.3807924502 steps=  330 RMS= 0.75336E-03 Markov E=    -419.3808005     t=   851222.5
Qu     212369 E=     -419.3808059447 steps=  455 RMS= 0.90592E-03 Markov E=    -419.3807925     t=   851224.0
Qu     212370 E=     -407.8123427700 steps=  500 RMS= 0.78751E-03 Markov E=    -419.3808059     t=   851225.7
Qu     212371 E=     -419.3808000966 steps=  415 RMS= 0.92486E-03 Markov E=    -419.3808059     t=   851227.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212372  did not converge
Qu     212372 E=  1018997.6672024380 steps= 7538 RMS= 0.19343E-01 Markov E=    -419.3808001     t=   851268.7
Qu     212373 E=     -415.0845013951 steps=  673 RMS= 0.85045E-03 Markov E=    -419.3808001     t=   851271.4
Qu     212374 E=     -386.0655059242 steps=  800 RMS= 0.77706E-03 Markov E=    -415.0845014     t=   851274.6
Qu     212375 E=     -415.0844916039 steps=  370 RMS= 0.95048E-03 Markov E=    -415.0845014     t=   851275.7
Qu     212376 E=     -413.1513701944 steps=  409 RMS= 0.94359E-03 Markov E=    -415.0844916     t=   851276.9
Qu     212377 E=     -413.1513785635 steps=  452 RMS= 0.92311E-03 Markov E=    -413.1513702     t=   851278.4
Qu     212378 E=     -416.8083425531 steps=  425 RMS= 0.68539E-03 Markov E=    -413.1513786     t=   851279.7
Qu     212379 E=     -413.2589273364 steps=  585 RMS= 0.69768E-03 Markov E=    -416.8083426     t=   851281.8
Qu     212380 E=     -397.9973373632 steps=  506 RMS= 0.99319E-03 Markov E=    -416.8083426     t=   851283.5
Qu     212381 E=     -416.8083269404 steps=  422 RMS= 0.92679E-03 Markov E=    -416.8083426     t=   851284.8
Qu     212382 E=     -416.8083454405 steps=  477 RMS= 0.98242E-03 Markov E=    -416.8083269     t=   851286.4
Qu     212383 E=     -414.9470016284 steps=  750 RMS= 0.81414E-03 Markov E=    -416.8083454     t=   851289.5
Qu     212384 E=     -396.9418333791 steps=  569 RMS= 0.83395E-03 Markov E=    -416.8083454     t=   851291.5
Qu     212385 E=     -412.6163832286 steps=  469 RMS= 0.88143E-03 Markov E=    -416.8083454     t=   851293.0
Qu     212386 E=     -397.0539304656 steps=  464 RMS= 0.85527E-03 Markov E=    -416.8083454     t=   851294.5
Qu     212387 E=     -416.8083302205 steps=  332 RMS= 0.91955E-03 Markov E=    -416.8083454     t=   851295.5
Qu     212388 E=     -410.3986620030 steps=  400 RMS= 0.83579E-03 Markov E=    -416.8083302     t=   851296.7
Qu     212389 E=     -406.0444430247 steps=  883 RMS= 0.98967E-03 Markov E=    -416.8083302     t=   851300.5
Qu     212390 E=     -416.8083250715 steps=  331 RMS= 0.88207E-03 Markov E=    -416.8083302     t=   851301.4
Qu     212391 E=     -410.1757256274 steps=  366 RMS= 0.89311E-03 Markov E=    -416.8083251     t=   851302.4
Qu     212392 E=     -415.7247350944 steps=  570 RMS= 0.82867E-03 Markov E=    -416.8083251     t=   851304.6
Qu     212393 E=     -416.8083379798 steps=  361 RMS= 0.69197E-03 Markov E=    -416.8083251     t=   851305.6
Qu     212394 E=     -418.2965652656 steps=  319 RMS= 0.97853E-03 Markov E=    -416.8083380     t=   851306.5
Qu     212395 E=     -416.8083291988 steps=  312 RMS= 0.96422E-03 Markov E=    -418.2965653     t=   851307.3
Qu     212396 E=     -416.8083448010 steps=  417 RMS= 0.91876E-03 Markov E=    -418.2965653     t=   851308.6
Qu     212397 E=     -418.2965796835 steps=  706 RMS= 0.91726E-03 Markov E=    -418.2965653     t=   851311.5
Qu     212398 E=     -418.6992999961 steps=  382 RMS= 0.97418E-03 Markov E=    -418.2965797     t=   851312.6
Qu     212399 E=     -417.1169486941 steps=  400 RMS= 0.83841E-03 Markov E=    -418.6993000     t=   851313.9
Qu     212400 E=     -415.0125810517 steps=  733 RMS= 0.84463E-03 Markov E=    -418.6993000     t=   851316.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     212401 E=     -389.2976011473 steps=  729 RMS= 0.84883E-03 Markov E=    -418.6993000     t=   851319.7
Qu     212402 E=     -407.8251766370 steps=  522 RMS= 0.88764E-03 Markov E=    -418.6993000     t=   851321.5
Qu     212403 E=     -412.0973799148 steps=  537 RMS= 0.90546E-03 Markov E=    -418.6993000     t=   851323.4
Qu     212404 E=     -410.1157813612 steps=  422 RMS= 0.77963E-03 Markov E=    -418.6993000     t=   851324.7
Qu     212405 E=     -415.4080845700 steps=  638 RMS= 0.87860E-03 Markov E=    -418.6993000     t=   851327.2
Qu     212406 E=     -417.1180249956 steps=  823 RMS= 0.93003E-03 Markov E=    -418.6993000     t=   851330.7
Qu     212407 E=     -397.0914270501 steps=  544 RMS= 0.74590E-03 Markov E=    -418.6993000     t=   851332.6
Qu     212408 E=     -419.4290732699 steps=  366 RMS= 0.82818E-03 Markov E=    -418.6993000     t=   851333.6
Qu     212409 E=     -416.7018715831 steps=  460 RMS= 0.85776E-03 Markov E=    -419.4290733     t=   851335.2
Qu     212410 E=     -412.3471248353 steps=  414 RMS= 0.80687E-03 Markov E=    -419.4290733     t=   851336.4
Qu     212411 E=     -417.1169578830 steps=  591 RMS= 0.82652E-03 Markov E=    -419.4290733     t=   851338.7
Qu     212412 E=     -416.9293542744 steps=  511 RMS= 0.95832E-03 Markov E=    -419.4290733     t=   851340.4
Qu     212413 E=     -416.9293400446 steps=  341 RMS= 0.91930E-03 Markov E=    -419.4290733     t=   851341.4
Qu     212414 E=     -413.9568844354 steps=  325 RMS= 0.99820E-03 Markov E=    -419.4290733     t=   851342.3
Qu     212415 E=     2087.0927065287 steps=  446 RMS= 0.86242E-03 Markov E=    -419.4290733     t=   851343.7
Qu     212416 E=     -417.1169357476 steps=  367 RMS= 0.85895E-03 Markov E=    -419.4290733     t=   851344.7
Qu     212417 E=     -402.9365277410 steps=  589 RMS= 0.87474E-03 Markov E=    -419.4290733     t=   851346.9
Qu     212418 E=     -419.4011697067 steps=  333 RMS= 0.97196E-03 Markov E=    -419.4290733     t=   851347.8
Qu     212419 E=     -415.3177692868 steps=  393 RMS= 0.96651E-03 Markov E=    -419.4011697     t=   851349.0
Qu     212420 E=     -412.7058077576 steps=  441 RMS= 0.84717E-03 Markov E=    -419.4011697     t=   851350.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212421  did not converge
Qu     212421 E=     -392.9725044515 steps=  982 RMS= 0.96249E-01 Markov E=    -419.4011697     t=   851354.6
Qu     212422 E=     -404.9060726413 steps=  691 RMS= 0.91371E-03 Markov E=    -419.4011697     t=   851357.3
Qu     212423 E=     -402.6720595654 steps=  784 RMS= 0.79436E-03 Markov E=    -419.4011697     t=   851360.5
Qu     212424 E=     -401.2731132624 steps=  520 RMS= 0.92135E-03 Markov E=    -419.4011697     t=   851362.3
Qu     212425 E=     -417.1169503159 steps=  444 RMS= 0.83204E-03 Markov E=    -419.4011697     t=   851363.8
Qu     212426 E=     -417.1169345082 steps=  378 RMS= 0.93677E-03 Markov E=    -417.1169503     t=   851364.9
Qu     212427 E=     -404.7435098004 steps=  466 RMS= 0.83280E-03 Markov E=    -417.1169345     t=   851366.4
Qu     212428 E=     -419.4012279089 steps=  532 RMS= 0.93294E-03 Markov E=    -417.1169345     t=   851368.3
Qu     212429 E=     -417.1169495653 steps=  399 RMS= 0.86089E-03 Markov E=    -419.4012279     t=   851369.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212430  did not converge
Qu     212430 E=  1063508.4476784210 steps= 7132 RMS= 0.25153E-01 Markov E=    -419.4012279     t=   851408.7
Qu     212431 E=     -417.1169459763 steps=  438 RMS= 0.85056E-03 Markov E=    -419.4012279     t=   851410.1
Qu     212432 E=     -417.1169468182 steps=  395 RMS= 0.94603E-03 Markov E=    -419.4012279     t=   851411.3
Qu     212433 E=     -419.4012222931 steps=  337 RMS= 0.79795E-03 Markov E=    -419.4012279     t=   851412.2
Qu     212434 E=     -408.1995468515 steps=  441 RMS= 0.79538E-03 Markov E=    -419.4012223     t=   851413.6
Qu     212435 E=     -416.9307162271 steps=  640 RMS= 0.94302E-03 Markov E=    -419.4012223     t=   851416.1
Qu     212436 E=     -415.7247205491 steps=  452 RMS= 0.75093E-03 Markov E=    -419.4012223     t=   851417.5
Qu     212437 E=     -420.5036990350 steps=  781 RMS= 0.96620E-03 Markov E=    -419.4012223     t=   851420.8
Qu     212438 E=     -396.9199802395 steps=  739 RMS= 0.98010E-03 Markov E=    -420.5036990     t=   851423.7
Qu     212439 E=     -415.7247299370 steps=  333 RMS= 0.93050E-03 Markov E=    -420.5036990     t=   851424.7
Qu     212440 E=     -420.5037225925 steps=  332 RMS= 0.85792E-03 Markov E=    -420.5036990     t=   851425.6
Qu     212441 E=     2086.9823403441 steps=  629 RMS= 0.76670E-03 Markov E=    -420.5037226     t=   851427.9
Qu     212442 E=     -416.8078081436 steps=  330 RMS= 0.91722E-03 Markov E=    -420.5037226     t=   851428.9
Qu     212443 E=     -389.6266981249 steps=  707 RMS= 0.98987E-03 Markov E=    -420.5037226     t=   851431.7
Qu     212444 E=     -420.5037241246 steps=  496 RMS= 0.95748E-03 Markov E=    -420.5037226     t=   851433.4
Qu     212445 E=     -420.5036978285 steps=  399 RMS= 0.82610E-03 Markov E=    -420.5037241     t=   851434.6
Qu     212446 E=     -417.9240580790 steps=  332 RMS= 0.90028E-03 Markov E=    -420.5036978     t=   851435.6
Qu     212447 E=     -410.7120140602 steps=  407 RMS= 0.94690E-03 Markov E=    -420.5036978     t=   851436.8
Qu     212448 E=     -410.7256316535 steps=  428 RMS= 0.94329E-03 Markov E=    -420.5036978     t=   851438.1
Qu     212449 E=     -411.6329260498 steps=  529 RMS= 0.88173E-03 Markov E=    -420.5036978     t=   851440.0
Qu     212450 E=     -415.7249954718 steps=  627 RMS= 0.92747E-03 Markov E=    -420.5036978     t=   851442.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     212451 E=     -416.8056504538 steps=  748 RMS= 0.81099E-03 Markov E=    -420.5036978     t=   851445.5
Qu     212452 E=     -403.5198187865 steps=  759 RMS= 0.80011E-03 Markov E=    -420.5036978     t=   851448.7
Qu     212453 E=     -410.6091515132 steps=  834 RMS= 0.75174E-03 Markov E=    -420.5036978     t=   851452.2
Qu     212454 E=     -420.5037167542 steps=  354 RMS= 0.98815E-03 Markov E=    -420.5036978     t=   851453.2
Qu     212455 E=     -416.8078135764 steps=  496 RMS= 0.70240E-03 Markov E=    -420.5037168     t=   851454.9
Qu     212456 E=     -410.7119548657 steps=  410 RMS= 0.92209E-03 Markov E=    -420.5037168     t=   851456.2
Qu     212457 E=     -416.8079530183 steps=  657 RMS= 0.93393E-03 Markov E=    -420.5037168     t=   851458.7
Qu     212458 E=     -420.5037157953 steps=  269 RMS= 0.85271E-03 Markov E=    -420.5037168     t=   851459.4
Qu     212459 E=     -396.5921863602 steps=  927 RMS= 0.77206E-03 Markov E=    -420.5037158     t=   851463.4
Qu     212460 E=     -416.8078119498 steps=  434 RMS= 0.89379E-03 Markov E=    -420.5037158     t=   851464.7
Qu     212461 E=     -420.5037174170 steps=  382 RMS= 0.98885E-03 Markov E=    -420.5037158     t=   851465.9
Qu     212462 E=     -411.6329326745 steps=  742 RMS= 0.99724E-03 Markov E=    -420.5037174     t=   851468.9
Qu     212463 E=     -410.4946687830 steps=  352 RMS= 0.94919E-03 Markov E=    -420.5037174     t=   851469.9
Qu     212464 E=     -420.5037283450 steps=  360 RMS= 0.70599E-03 Markov E=    -420.5037174     t=   851471.0
Qu     212465 E=     -420.5037181604 steps=  375 RMS= 0.96162E-03 Markov E=    -420.5037283     t=   851472.1
Qu     212466 E=     -410.1505203584 steps=  446 RMS= 0.87403E-03 Markov E=    -420.5037182     t=   851473.5
Qu     212467 E=     -420.5037148792 steps=  426 RMS= 0.96705E-03 Markov E=    -420.5037182     t=   851474.9
Qu     212468 E=     -412.4175851527 steps=  833 RMS= 0.61469E-03 Markov E=    -420.5037149     t=   851478.3
Qu     212469 E=     -409.9557757416 steps=  437 RMS= 0.94770E-03 Markov E=    -420.5037149     t=   851479.7
Qu     212470 E=     -399.1769526699 steps=  701 RMS= 0.85913E-03 Markov E=    -420.5037149     t=   851482.4
Qu     212471 E=     -416.8078004105 steps=  350 RMS= 0.92453E-03 Markov E=    -420.5037149     t=   851483.4
Qu     212472 E=     -419.9861694875 steps=  349 RMS= 0.95918E-03 Markov E=    -420.5037149     t=   851484.4
Qu     212473 E=     -419.9862019924 steps=  395 RMS= 0.84640E-03 Markov E=    -419.9861695     t=   851485.6
Qu     212474 E=     -412.3128583943 steps=  425 RMS= 0.97767E-03 Markov E=    -419.9862020     t=   851486.9
Qu     212475 E=     -412.3128523341 steps=  478 RMS= 0.99133E-03 Markov E=    -419.9862020     t=   851488.5
Qu     212476 E=     -419.9861711843 steps=  427 RMS= 0.90325E-03 Markov E=    -419.9862020     t=   851489.8
Qu     212477 E=     -398.7886835066 steps=  568 RMS= 0.97999E-03 Markov E=    -419.9861712     t=   851491.9
Qu     212478 E=     2076.7484766564 steps=  730 RMS= 0.93001E-03 Markov E=    -419.9861712     t=   851494.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212479  did not converge
Qu     212479 E=  1032244.2742241570 steps= 5577 RMS= 0.13446E-01 Markov E=    -419.9861712     t=   851525.5
Qu     212480 E=     -402.3956084342 steps=  625 RMS= 0.83200E-03 Markov E=    -419.9861712     t=   851527.9
Qu     212481 E=     -397.8950216740 steps=  606 RMS= 0.98691E-03 Markov E=    -419.9861712     t=   851530.2
Qu     212482 E=     -407.3883957786 steps=  605 RMS= 0.76451E-03 Markov E=    -419.9861712     t=   851532.5
Qu     212483 E=     -413.9630787366 steps=  631 RMS= 0.95353E-03 Markov E=    -419.9861712     t=   851534.9
Qu     212484 E=     -399.8897698638 steps=  887 RMS= 0.64987E-03 Markov E=    -419.9861712     t=   851538.8
Qu     212485 E=     -408.3714067127 steps=  746 RMS= 0.59426E-03 Markov E=    -419.9861712     t=   851541.8
Qu     212486 E=     -397.8623945198 steps=  688 RMS= 0.69875E-03 Markov E=    -419.9861712     t=   851544.5
Qu     212487 E=     -412.3474089035 steps=  591 RMS= 0.84562E-03 Markov E=    -419.9861712     t=   851546.7
Qu     212488 E=     -397.7360987832 steps=  626 RMS= 0.96378E-03 Markov E=    -419.9861712     t=   851549.0
Qu     212489 E=     -403.3464638107 steps=  499 RMS= 0.99705E-03 Markov E=    -419.9861712     t=   851550.7
Qu     212490 E=     -407.3855264752 steps=  770 RMS= 0.85283E-03 Markov E=    -419.9861712     t=   851553.9
Qu     212491 E=     -410.6279092454 steps=  381 RMS= 0.99793E-03 Markov E=    -419.9861712     t=   851555.0
WARNING - Quench  212492  did not converge
Qu     212492 E=  1068793.8339194170 steps=10000 RMS=  2.1560     Markov E=    -419.9861712     t=   851610.2
Qu     212493 E=     -418.0129878712 steps=  609 RMS= 0.91869E-03 Markov E=    -419.9861712     t=   851612.5
Qu     212494 E=     -420.5037210038 steps=  357 RMS= 0.91344E-03 Markov E=    -419.9861712     t=   851613.5
Qu     212495 E=     -420.5037271541 steps=  336 RMS= 0.80855E-03 Markov E=    -420.5037210     t=   851614.4
Qu     212496 E=     3304.2655087744 steps=  648 RMS= 0.62737E-03 Markov E=    -420.5037272     t=   851616.9
Qu     212497 E=     2099.4137170873 steps=  556 RMS= 0.88447E-03 Markov E=    -420.5037272     t=   851618.9
Qu     212498 E=     -390.0057825946 steps=  582 RMS= 0.95839E-03 Markov E=    -420.5037272     t=   851620.9
Qu     212499 E=     2072.8630015561 steps=  804 RMS= 0.96599E-03 Markov E=    -420.5037272     t=   851624.2
Qu     212500 E=     -414.4744624746 steps=  567 RMS= 0.96112E-03 Markov E=    -420.5037272     t=   851626.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     212501 E=     -410.7120007490 steps=  381 RMS= 0.95953E-03 Markov E=    -420.5037272     t=   851627.5
Qu     212502 E=     -411.6825399837 steps=  441 RMS= 0.88323E-03 Markov E=    -420.5037272     t=   851628.9
Qu     212503 E=     -420.5037140493 steps=  308 RMS= 0.92369E-03 Markov E=    -420.5037272     t=   851629.8
Qu     212504 E=     -407.5295593968 steps=  754 RMS= 0.79332E-03 Markov E=    -420.5037140     t=   851632.9
Qu     212505 E=     -416.8078095192 steps=  556 RMS= 0.84333E-03 Markov E=    -420.5037140     t=   851634.9
Qu     212506 E=     -420.5037215301 steps=  337 RMS= 0.97939E-03 Markov E=    -420.5037140     t=   851635.8
Qu     212507 E=     -420.5037275026 steps=  345 RMS= 0.93596E-03 Markov E=    -420.5037215     t=   851636.8
Qu     212508 E=     -397.0566454662 steps=  568 RMS= 0.98609E-03 Markov E=    -420.5037275     t=   851638.8
Qu     212509 E=     -401.5847677738 steps=  827 RMS= 0.59890E-03 Markov E=    -420.5037275     t=   851642.2
Qu     212510 E=     -420.5037130396 steps=  313 RMS= 0.95762E-03 Markov E=    -420.5037275     t=   851643.1
Qu     212511 E=     -416.8078203676 steps=  460 RMS= 0.93114E-03 Markov E=    -420.5037130     t=   851644.6
Qu     212512 E=     -416.8077867362 steps=  371 RMS= 0.88800E-03 Markov E=    -420.5037130     t=   851645.7
Qu     212513 E=     -398.6034615704 steps=  641 RMS= 0.88609E-03 Markov E=    -420.5037130     t=   851648.1
Qu     212514 E=     -408.1973452750 steps=  429 RMS= 0.72637E-03 Markov E=    -420.5037130     t=   851649.4
Qu     212515 E=     -411.6825437507 steps=  425 RMS= 0.93391E-03 Markov E=    -420.5037130     t=   851650.8
Qu     212516 E=     -396.3994170865 steps=  577 RMS= 0.92282E-03 Markov E=    -420.5037130     t=   851652.9
Qu     212517 E=     -416.1029422418 steps=  420 RMS= 0.97906E-03 Markov E=    -420.5037130     t=   851654.2
Qu     212518 E=     -416.8078178729 steps=  476 RMS= 0.53333E-03 Markov E=    -420.5037130     t=   851655.8
Qu     212519 E=     -419.9861638850 steps=  422 RMS= 0.99227E-03 Markov E=    -420.5037130     t=   851657.1
Qu     212520 E=     -418.0967272875 steps=  375 RMS= 0.91981E-03 Markov E=    -419.9861639     t=   851658.2
Qu     212521 E=     -416.0680103586 steps=  398 RMS= 0.95605E-03 Markov E=    -419.9861639     t=   851659.4
Qu     212522 E=     -410.6279149136 steps=  477 RMS= 0.98912E-03 Markov E=    -419.9861639     t=   851661.0
Qu     212523 E=     -417.2472451821 steps=  438 RMS= 0.79125E-03 Markov E=    -419.9861639     t=   851662.4
Qu     212524 E=     -419.9861391423 steps=  369 RMS= 0.95590E-03 Markov E=    -419.9861639     t=   851663.5
Qu     212525 E=     -416.8877135039 steps=  364 RMS= 0.90149E-03 Markov E=    -419.9861391     t=   851664.5
Qu     212526 E=     -412.3128698879 steps=  378 RMS= 0.97462E-03 Markov E=    -419.9861391     t=   851665.6
Qu     212527 E=     -393.9788623079 steps=  547 RMS= 0.99262E-03 Markov E=    -419.9861391     t=   851667.5
Qu     212528 E=     -416.8078223970 steps=  438 RMS= 0.93967E-03 Markov E=    -419.9861391     t=   851668.9
Qu     212529 E=     -416.8078057164 steps=  379 RMS= 0.80480E-03 Markov E=    -419.9861391     t=   851670.0
Qu     212530 E=     -379.0874429047 steps= 1143 RMS= 0.99886E-03 Markov E=    -419.9861391     t=   851675.2
Qu     212531 E=     -416.8078155394 steps=  427 RMS= 0.81233E-03 Markov E=    -419.9861391     t=   851676.5
Qu     212532 E=     -416.8078125286 steps=  355 RMS= 0.71690E-03 Markov E=    -419.9861391     t=   851677.5
Qu     212533 E=     -415.5008317060 steps=  575 RMS= 0.71516E-03 Markov E=    -419.9861391     t=   851679.6
Qu     212534 E=     -410.2678324188 steps=  349 RMS= 0.83585E-03 Markov E=    -419.9861391     t=   851680.6
Qu     212535 E=     -412.3128705391 steps=  451 RMS= 0.87611E-03 Markov E=    -419.9861391     t=   851682.0
Qu     212536 E=     -415.7247443442 steps=  446 RMS= 0.94275E-03 Markov E=    -419.9861391     t=   851683.5
Qu     212537 E=     -410.4788398732 steps=  407 RMS= 0.86355E-03 Markov E=    -419.9861391     t=   851684.7
Qu     212538 E=     -419.9861557393 steps=  348 RMS= 0.89635E-03 Markov E=    -419.9861391     t=   851685.7
Qu     212539 E=     -412.3128680309 steps=  528 RMS= 0.95769E-03 Markov E=    -419.9861557     t=   851687.5
Qu     212540 E=     -419.9861419947 steps=  342 RMS= 0.92515E-03 Markov E=    -419.9861557     t=   851688.5
Qu     212541 E=     -419.9861345774 steps=  351 RMS= 0.90933E-03 Markov E=    -419.9861420     t=   851689.5
Qu     212542 E=     -409.6098817899 steps=  610 RMS= 0.97531E-03 Markov E=    -419.9861346     t=   851691.8
Qu     212543 E=     -413.9630487782 steps=  920 RMS= 0.93257E-03 Markov E=    -419.9861346     t=   851695.8
Qu     212544 E=     -412.3128801851 steps=  646 RMS= 0.94925E-03 Markov E=    -419.9861346     t=   851698.3
Qu     212545 E=     -412.3128648156 steps=  676 RMS= 0.80793E-03 Markov E=    -419.9861346     t=   851701.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212546  did not converge
Qu     212546 E=  1063511.8795620890 steps= 7990 RMS= 0.33105E-01 Markov E=    -419.9861346     t=   851744.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212547  did not converge
Qu     212547 E=   557866.0349106655 steps= 9199 RMS= 0.34425E-01 Markov E=    -419.9861346     t=   851795.6
Qu     212548 E=     -412.3128746930 steps=  400 RMS= 0.83231E-03 Markov E=    -419.9861346     t=   851796.8
Qu     212549 E=     -416.8077995000 steps=  585 RMS= 0.99131E-03 Markov E=    -419.9861346     t=   851799.0
Qu     212550 E=     -419.9861586596 steps=  350 RMS= 0.87910E-03 Markov E=    -419.9861346     t=   851800.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     212551 E=     -419.9861594486 steps=  356 RMS= 0.86652E-03 Markov E=    -419.9861587     t=   851801.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212552  did not converge
Qu     212552 E=   161345.2565385636 steps=  422 RMS=  378.82     Markov E=    -419.9861594     t=   851802.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     212553 E=     -420.5037214980 steps=  413 RMS= 0.85269E-03 Markov E=    -419.9861594     t=   851804.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212554  did not converge
Qu     212554 E=   562171.7061476614 steps= 8228 RMS= 0.84345E-02 Markov E=    -420.5037215     t=   851848.4
Qu     212555 E=     -417.1300891566 steps=  639 RMS= 0.86298E-03 Markov E=    -420.5037215     t=   851850.8
Qu     212556 E=     -410.4936725236 steps=  381 RMS= 0.95472E-03 Markov E=    -420.5037215     t=   851851.9
Qu     212557 E=     -410.7119815381 steps=  337 RMS= 0.99039E-03 Markov E=    -420.5037215     t=   851853.0
Qu     212558 E=     -416.8145841304 steps=  632 RMS= 0.93989E-03 Markov E=    -420.5037215     t=   851855.3
Qu     212559 E=     -415.7247338739 steps=  429 RMS= 0.78630E-03 Markov E=    -420.5037215     t=   851856.7
Qu     212560 E=     -420.5037241412 steps=  377 RMS= 0.83450E-03 Markov E=    -420.5037215     t=   851857.8
Qu     212561 E=     2084.3215720503 steps=  907 RMS= 0.55246E-03 Markov E=    -420.5037241     t=   851861.6
Qu     212562 E=     -406.2880932336 steps= 1103 RMS= 0.93186E-03 Markov E=    -420.5037241     t=   851866.6
Qu     212563 E=     -410.7120117590 steps=  459 RMS= 0.79201E-03 Markov E=    -420.5037241     t=   851868.0
Qu     212564 E=     -416.6366250391 steps=  666 RMS= 0.87721E-03 Markov E=    -420.5037241     t=   851870.6
Qu     212565 E=     -416.8078174515 steps=  426 RMS= 0.62066E-03 Markov E=    -420.5037241     t=   851871.9
Qu     212566 E=     -410.0326766830 steps=  448 RMS= 0.80412E-03 Markov E=    -420.5037241     t=   851873.4
Qu     212567 E=     -406.7049630958 steps=  715 RMS= 0.85866E-03 Markov E=    -420.5037241     t=   851876.3
Qu     212568 E=     -415.7274683125 steps=  808 RMS= 0.92874E-03 Markov E=    -420.5037241     t=   851879.6
Qu     212569 E=     -420.5036757596 steps=  263 RMS= 0.92093E-03 Markov E=    -420.5037241     t=   851880.3
Qu     212570 E=     -410.7120154796 steps=  408 RMS= 0.66174E-03 Markov E=    -420.5036758     t=   851881.5
Qu     212571 E=     -409.2497466780 steps=  427 RMS= 0.94501E-03 Markov E=    -420.5036758     t=   851882.9
Qu     212572 E=     -418.5914682738 steps=  437 RMS= 0.80521E-03 Markov E=    -420.5036758     t=   851884.2
Qu     212573 E=     -420.5037071368 steps=  241 RMS= 0.95557E-03 Markov E=    -420.5036758     t=   851884.8
Qu     212574 E=     -420.5037215060 steps=  367 RMS= 0.99696E-03 Markov E=    -420.5037071     t=   851885.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212575  did not converge
Qu     212575 E=   165609.4937771831 steps=  168 RMS=  147.00     Markov E=    -420.5037215     t=   851887.2
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
LYS  12 in SEG  1 has failed the amide bond check with angle72.839 IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     212576 E=     -420.5037046655 steps=  316 RMS= 0.70790E-03 Markov E=    -420.5037215     t=   851888.0
Qu     212577 E=     -420.5037306602 steps=  677 RMS= 0.90903E-03 Markov E=    -420.5037047     t=   851890.7
Qu     212578 E=     -416.8078081149 steps=  477 RMS= 0.90756E-03 Markov E=    -420.5037307     t=   851892.4
Qu     212579 E=     -416.8077803976 steps=  366 RMS= 0.93159E-03 Markov E=    -416.8078081     t=   851893.4
Qu     212580 E=     -416.8077771164 steps=  502 RMS= 0.91578E-03 Markov E=    -416.8077804     t=   851895.2
Qu     212581 E=     -417.1169505395 steps=  406 RMS= 0.51509E-03 Markov E=    -416.8077771     t=   851896.4
Qu     212582 E=     -417.1448470425 steps=  758 RMS= 0.62843E-03 Markov E=    -417.1169505     t=   851899.6
Qu     212583 E=     -417.1169312665 steps=  404 RMS= 0.97844E-03 Markov E=    -417.1448470     t=   851900.9
Qu     212584 E=     -417.0829537290 steps=  519 RMS= 0.99590E-03 Markov E=    -417.1169313     t=   851902.6
Qu     212585 E=     -417.1169464826 steps=  339 RMS= 0.76337E-03 Markov E=    -417.0829537     t=   851903.6
Qu     212586 E=     -417.1196707086 steps=  641 RMS= 0.77397E-03 Markov E=    -417.1169465     t=   851906.1
Qu     212587 E=     -417.1169350979 steps=  347 RMS= 0.83125E-03 Markov E=    -417.1196707     t=   851907.0
Qu     212588 E=     2093.7023732613 steps=  442 RMS= 0.95462E-03 Markov E=    -417.1169351     t=   851908.4
Qu     212589 E=     -419.4012006665 steps=  355 RMS= 0.97676E-03 Markov E=    -417.1169351     t=   851909.4
Qu     212590 E=     -419.4011989456 steps=  337 RMS= 0.99909E-03 Markov E=    -419.4012007     t=   851910.4
Qu     212591 E=     -419.4290609092 steps=  359 RMS= 0.91260E-03 Markov E=    -419.4011989     t=   851911.4
Qu     212592 E=     -418.2387809897 steps=  361 RMS= 0.86315E-03 Markov E=    -419.4290609     t=   851912.4
Qu     212593 E=     2089.5603885121 steps=  744 RMS= 0.74984E-03 Markov E=    -419.4290609     t=   851915.3
Qu     212594 E=     -419.4012264784 steps=  359 RMS= 0.94826E-03 Markov E=    -419.4290609     t=   851916.4
Qu     212595 E=     -399.2749748330 steps=  474 RMS= 0.99483E-03 Markov E=    -419.4012265     t=   851917.9
Qu     212596 E=     -419.4011933257 steps=  330 RMS= 0.93338E-03 Markov E=    -419.4012265     t=   851918.8
Qu     212597 E=     -419.4012021790 steps=  400 RMS= 0.99636E-03 Markov E=    -419.4011933     t=   851920.0
Qu     212598 E=     -417.1169435758 steps=  428 RMS= 0.75740E-03 Markov E=    -419.4012022     t=   851921.3
Qu     212599 E=     2080.1071169777 steps=  867 RMS= 0.99923E-03 Markov E=    -419.4012022     t=   851925.4
Qu     212600 E=     -416.9293677819 steps=  434 RMS= 0.97957E-03 Markov E=    -419.4012022     t=   851926.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     212601 E=     -414.5149626361 steps=  376 RMS= 0.90350E-03 Markov E=    -419.4012022     t=   851928.0
Qu     212602 E=     -419.4011994971 steps=  342 RMS= 0.97158E-03 Markov E=    -419.4012022     t=   851929.0
Qu     212603 E=     -414.4055612984 steps=  550 RMS= 0.99941E-03 Markov E=    -419.4011995     t=   851930.9
Qu     212604 E=     -417.1169536721 steps=  437 RMS= 0.93510E-03 Markov E=    -419.4011995     t=   851932.3
Qu     212605 E=     -409.0796830321 steps=  511 RMS= 0.93414E-03 Markov E=    -419.4011995     t=   851934.1
Qu     212606 E=     -410.3190462720 steps=  438 RMS= 0.95531E-03 Markov E=    -419.4011995     t=   851935.5
Qu     212607 E=     -416.9293642753 steps=  408 RMS= 0.97960E-03 Markov E=    -419.4011995     t=   851936.8
Qu     212608 E=     -419.4012022816 steps=  370 RMS= 0.85808E-03 Markov E=    -416.9293643     t=   851937.8
Qu     212609 E=     -416.9293687003 steps=  416 RMS= 0.70847E-03 Markov E=    -419.4012023     t=   851939.1
Qu     212610 E=     -402.5581043078 steps=  670 RMS= 0.62553E-03 Markov E=    -419.4012023     t=   851941.7
Qu     212611 E=     -413.2627198383 steps=  498 RMS= 0.72133E-03 Markov E=    -419.4012023     t=   851943.5
Qu     212612 E=     -417.1169549074 steps=  448 RMS= 0.79399E-03 Markov E=    -419.4012023     t=   851944.9
Qu     212613 E=     -413.4425993319 steps=  387 RMS= 0.93481E-03 Markov E=    -419.4012023     t=   851946.0
Qu     212614 E=     -419.4290528834 steps=  323 RMS= 0.91065E-03 Markov E=    -419.4012023     t=   851946.9
Qu     212615 E=     -419.4012198851 steps=  399 RMS= 0.95443E-03 Markov E=    -419.4290529     t=   851948.1
Qu     212616 E=     -419.4012116545 steps=  364 RMS= 0.81912E-03 Markov E=    -419.4012199     t=   851949.2
Qu     212617 E=     -414.2489730038 steps=  712 RMS= 0.68302E-03 Markov E=    -419.4012117     t=   851952.1
Qu     212618 E=     -419.4011837391 steps=  328 RMS= 0.91821E-03 Markov E=    -419.4012117     t=   851952.9
Qu     212619 E=     -397.6730463217 steps=  421 RMS= 0.83251E-03 Markov E=    -419.4011837     t=   851954.2
Qu     212620 E=     -417.1169400137 steps=  436 RMS= 0.93310E-03 Markov E=    -419.4011837     t=   851955.6
Qu     212621 E=     -419.4290824583 steps=  319 RMS= 0.76386E-03 Markov E=    -419.4011837     t=   851956.5
Qu     212622 E=     -408.8493850840 steps=  536 RMS= 0.96277E-03 Markov E=    -419.4290825     t=   851958.4
Qu     212623 E=     -408.6652349899 steps=  761 RMS= 0.69731E-03 Markov E=    -419.4290825     t=   851961.4
Qu     212624 E=     -417.1169490209 steps=  380 RMS= 0.92053E-03 Markov E=    -419.4290825     t=   851962.5
Qu     212625 E=     -390.5351427675 steps=  646 RMS= 0.95860E-03 Markov E=    -419.4290825     t=   851964.9
Qu     212626 E=     -419.4290653065 steps=  323 RMS= 0.95964E-03 Markov E=    -419.4290825     t=   851965.8
Qu     212627 E=     -399.3917430804 steps=  632 RMS= 0.96079E-03 Markov E=    -419.4290653     t=   851968.2
Qu     212628 E=     -417.1169443033 steps=  476 RMS= 0.91046E-03 Markov E=    -419.4290653     t=   851969.7
Qu     212629 E=     -417.1169289868 steps=  288 RMS= 0.86525E-03 Markov E=    -417.1169443     t=   851970.5
Qu     212630 E=     -417.1168974431 steps=  311 RMS= 0.98789E-03 Markov E=    -417.1169290     t=   851971.3
Qu     212631 E=     -413.6471602430 steps=  542 RMS= 0.99770E-03 Markov E=    -417.1168974     t=   851973.3
Qu     212632 E=     -419.4012281767 steps=  410 RMS= 0.95165E-03 Markov E=    -417.1168974     t=   851974.6
Qu     212633 E=     -417.1169466278 steps=  456 RMS= 0.83559E-03 Markov E=    -419.4012282     t=   851976.0
Qu     212634 E=     -419.4012081031 steps=  312 RMS= 0.98575E-03 Markov E=    -419.4012282     t=   851976.9
Qu     212635 E=     -409.3296423691 steps=  478 RMS= 0.93416E-03 Markov E=    -419.4012081     t=   851978.4
Qu     212636 E=     -419.4012007392 steps=  305 RMS= 0.95763E-03 Markov E=    -419.4012081     t=   851979.2
Qu     212637 E=     -417.1169430615 steps=  458 RMS= 0.89689E-03 Markov E=    -419.4012007     t=   851980.7
Qu     212638 E=     -419.4012160989 steps=  337 RMS= 0.90778E-03 Markov E=    -419.4012007     t=   851981.7
Qu     212639 E=     -417.9240756064 steps=  720 RMS= 0.97887E-03 Markov E=    -419.4012161     t=   851984.6
Qu     212640 E=     3286.6774107819 steps=  707 RMS= 0.95338E-03 Markov E=    -419.4012161     t=   851987.4
Qu     212641 E=     -412.3822794237 steps=  400 RMS= 0.75657E-03 Markov E=    -419.4012161     t=   851988.7
Qu     212642 E=     -399.2750012605 steps=  714 RMS= 0.77142E-03 Markov E=    -419.4012161     t=   851991.5
Qu     212643 E=     -419.4012128796 steps=  342 RMS= 0.91053E-03 Markov E=    -419.4012161     t=   851992.4
Qu     212644 E=     2097.9036628183 steps=  554 RMS= 0.66810E-03 Markov E=    -419.4012129     t=   851994.4
Qu     212645 E=     -416.9293558849 steps=  466 RMS= 0.92646E-03 Markov E=    -419.4012129     t=   851995.9
Qu     212646 E=     -416.9293539939 steps=  405 RMS= 0.88336E-03 Markov E=    -416.9293559     t=   851997.2
Qu     212647 E=     -414.3644945555 steps=  812 RMS= 0.94024E-03 Markov E=    -416.9293540     t=   852000.5
Qu     212648 E=     -416.9293297087 steps=  313 RMS= 0.95241E-03 Markov E=    -416.9293540     t=   852001.4
WARNING - Quench  212649  did not converge
Qu     212649 E=  1032244.5861915970 steps=10000 RMS= 0.17893     Markov E=    -416.9293297     t=   852056.6
Qu     212650 E=     -404.9402388495 steps=  420 RMS= 0.64023E-03 Markov E=    -416.9293297     t=   852057.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     212651 E=     -416.9293684561 steps=  438 RMS= 0.76012E-03 Markov E=    -416.9293297     t=   852059.3
Qu     212652 E=     -403.5474633255 steps=  827 RMS= 0.57840E-03 Markov E=    -416.9293685     t=   852062.7
Qu     212653 E=     -416.0215097486 steps=  862 RMS= 0.84329E-03 Markov E=    -416.9293685     t=   852066.4
Qu     212654 E=     -401.6934557771 steps=  508 RMS= 0.93938E-03 Markov E=    -416.9293685     t=   852068.2
Qu     212655 E=     -416.9293701056 steps=  444 RMS= 0.68874E-03 Markov E=    -416.9293685     t=   852069.6
Qu     212656 E=     -416.9293566157 steps=  300 RMS= 0.92560E-03 Markov E=    -416.9293701     t=   852070.4
Qu     212657 E=     -419.4290720641 steps=  432 RMS= 0.97940E-03 Markov E=    -416.9293566     t=   852071.8
Qu     212658 E=     -419.4290668867 steps=  267 RMS= 0.75922E-03 Markov E=    -419.4290721     t=   852072.4
Qu     212659 E=     3262.2556363599 steps=  462 RMS= 0.90091E-03 Markov E=    -419.4290669     t=   852073.9
Qu     212660 E=     -410.3190494325 steps=  406 RMS= 0.95909E-03 Markov E=    -419.4290669     t=   852075.2
Qu     212661 E=     2969.1731415099 steps=  701 RMS= 0.97096E-03 Markov E=    -419.4290669     t=   852078.0
Qu     212662 E=     -409.5527420964 steps=  665 RMS= 0.98434E-03 Markov E=    -419.4290669     t=   852080.6
Qu     212663 E=     -418.1076257517 steps=  479 RMS= 0.90035E-03 Markov E=    -419.4290669     t=   852082.2
Qu     212664 E=     -419.4012225290 steps=  335 RMS= 0.81367E-03 Markov E=    -419.4290669     t=   852083.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212665  did not converge
Qu     212665 E=     3305.2071893871 steps=  994 RMS= 0.77331E-01 Markov E=    -419.4012225     t=   852087.5
Qu     212666 E=     -418.0129737217 steps=  384 RMS= 0.80812E-03 Markov E=    -419.4012225     t=   852088.6
Qu     212667 E=     -419.4011722144 steps=  287 RMS= 0.91143E-03 Markov E=    -419.4012225     t=   852089.4
Qu     212668 E=     -419.4012054294 steps=  336 RMS= 0.84771E-03 Markov E=    -419.4011722     t=   852090.3
Qu     212669 E=     -400.2627472402 steps=  908 RMS= 0.84915E-03 Markov E=    -419.4012054     t=   852094.2
Qu     212670 E=     -414.5966718120 steps=  442 RMS= 0.87781E-03 Markov E=    -419.4012054     t=   852095.6
Qu     212671 E=     -419.4012111252 steps=  388 RMS= 0.86893E-03 Markov E=    -419.4012054     t=   852096.8
Qu     212672 E=     -417.1170496562 steps=  710 RMS= 0.95302E-03 Markov E=    -419.4012111     t=   852099.6
Qu     212673 E=     -416.9293690302 steps=  361 RMS= 0.93971E-03 Markov E=    -419.4012111     t=   852100.6
Qu     212674 E=     -417.0060968024 steps=  614 RMS= 0.97881E-03 Markov E=    -419.4012111     t=   852102.9
Qu     212675 E=     -417.2193439237 steps=  373 RMS= 0.86704E-03 Markov E=    -419.4012111     t=   852104.0
Qu     212676 E=     -409.4550609330 steps=  586 RMS= 0.72511E-03 Markov E=    -419.4012111     t=   852106.1
Qu     212677 E=     -416.7756938657 steps=  374 RMS= 0.78416E-03 Markov E=    -419.4012111     t=   852107.2
Qu     212678 E=     -419.4290684132 steps=  321 RMS= 0.96055E-03 Markov E=    -419.4012111     t=   852108.1
Qu     212679 E=     -417.2193484335 steps=  378 RMS= 0.85217E-03 Markov E=    -419.4290684     t=   852109.2
Qu     212680 E=     -400.2547364629 steps=  786 RMS= 0.97329E-03 Markov E=    -417.2193484     t=   852112.4
Qu     212681 E=     -394.3353412783 steps=  453 RMS= 0.89749E-03 Markov E=    -417.2193484     t=   852113.9
Qu     212682 E=     -406.5580401806 steps=  768 RMS= 0.45875E-03 Markov E=    -417.2193484     t=   852117.1
Qu     212683 E=     -416.2398255606 steps=  332 RMS= 0.96791E-03 Markov E=    -417.2193484     t=   852118.0
Qu     212684 E=     -417.2193419133 steps=  354 RMS= 0.93077E-03 Markov E=    -417.2193484     t=   852119.0
Qu     212685 E=     -414.4131073130 steps=  366 RMS= 0.96572E-03 Markov E=    -417.2193419     t=   852120.1
Qu     212686 E=     -411.3520784533 steps=  435 RMS= 0.99488E-03 Markov E=    -417.2193419     t=   852121.5
Qu     212687 E=     -397.9989620249 steps=  417 RMS= 0.95900E-03 Markov E=    -417.2193419     t=   852122.8
Qu     212688 E=     -409.6098888959 steps=  510 RMS= 0.70068E-03 Markov E=    -417.2193419     t=   852124.6
Qu     212689 E=     -391.6505241118 steps=  669 RMS= 0.96719E-03 Markov E=    -417.2193419     t=   852127.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212690  did not converge
Qu     212690 E=   604233.3249023339 steps= 8460 RMS= 0.70055E-02 Markov E=    -417.2193419     t=   852174.2
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
 AMIDE BOND CHECK FAILED - discarding structure
Qu     212691 E=     -409.6098952963 steps=  473 RMS= 0.83263E-03 Markov E=    -417.2193419     t=   852175.7
Qu     212692 E=     -413.2502162689 steps=  399 RMS= 0.99589E-03 Markov E=    -417.2193419     t=   852177.0
Qu     212693 E=     -417.7509758170 steps=  388 RMS= 0.81908E-03 Markov E=    -417.2193419     t=   852178.1
Qu     212694 E=     -417.1169512475 steps=  383 RMS= 0.94918E-03 Markov E=    -417.7509758     t=   852179.3
Qu     212695 E=     -417.1169037839 steps=  308 RMS= 0.83587E-03 Markov E=    -417.1169512     t=   852180.1
Qu     212696 E=     -409.8942045600 steps=  689 RMS= 0.83250E-03 Markov E=    -417.1169038     t=   852182.8
Qu     212697 E=     -417.1169413897 steps=  334 RMS= 0.91828E-03 Markov E=    -417.1169038     t=   852183.7
Qu     212698 E=     3298.7825963185 steps=  579 RMS= 0.85755E-03 Markov E=    -417.1169414     t=   852185.8
Qu     212699 E=     -412.5681072042 steps=  330 RMS= 0.96537E-03 Markov E=    -417.1169414     t=   852186.7
Qu     212700 E=     -417.1169352721 steps=  622 RMS= 0.85161E-03 Markov E=    -417.1169414     t=   852189.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     212701 E=     -417.1169117089 steps=  367 RMS= 0.85310E-03 Markov E=    -417.1169353     t=   852190.3
Qu     212702 E=     -417.1169410532 steps=  423 RMS= 0.72755E-03 Markov E=    -417.1169117     t=   852191.6
Qu     212703 E=     -417.1169475681 steps=  399 RMS= 0.87323E-03 Markov E=    -417.1169411     t=   852192.8
Qu     212704 E=     -417.1169151272 steps=  644 RMS= 0.78226E-03 Markov E=    -417.1169476     t=   852195.4
Qu     212705 E=     -417.1168939354 steps=  529 RMS= 0.96730E-03 Markov E=    -417.1169151     t=   852197.2
Qu     212706 E=     -404.6471218980 steps= 1101 RMS= 0.91316E-03 Markov E=    -417.1168939     t=   852202.3
Qu     212707 E=     -419.4290603476 steps=  531 RMS= 0.81179E-03 Markov E=    -417.1168939     t=   852204.2
Qu     212708 E=     -416.9306611152 steps=  858 RMS= 0.64792E-03 Markov E=    -419.4290603     t=   852207.8
Qu     212709 E=     -416.9293545398 steps=  495 RMS= 0.81835E-03 Markov E=    -416.9306611     t=   852209.5
Qu     212710 E=     -398.1365948300 steps=  734 RMS= 0.92150E-03 Markov E=    -416.9293545     t=   852212.4
Qu     212711 E=     -416.9293743512 steps=  548 RMS= 0.84537E-03 Markov E=    -416.9293545     t=   852214.5
Qu     212712 E=     -416.9293490365 steps=  332 RMS= 0.71267E-03 Markov E=    -416.9293744     t=   852215.4
Qu     212713 E=     -416.9308746774 steps=  733 RMS= 0.89202E-03 Markov E=    -416.9293490     t=   852218.3
Qu     212714 E=     -419.4290814651 steps=  369 RMS= 0.99028E-03 Markov E=    -416.9308747     t=   852219.4
Qu     212715 E=   147134.1753588066 steps= 4628 RMS= 0.90735E-03 Markov E=    -419.4290815     t=   852243.3
Qu     212716 E=     -417.1171749361 steps=  535 RMS= 0.79141E-03 Markov E=    -419.4290815     t=   852245.2
Qu     212717 E=     -408.2390072151 steps=  724 RMS= 0.88071E-03 Markov E=    -419.4290815     t=   852248.1
Qu     212718 E=     -419.4012298746 steps=  442 RMS= 0.68584E-03 Markov E=    -419.4290815     t=   852249.6
Qu     212719 E=     -417.1169503995 steps=  792 RMS= 0.86897E-03 Markov E=    -419.4012299     t=   852252.9
Qu     212720 E=     -407.8520996463 steps=  864 RMS= 0.78423E-03 Markov E=    -419.4012299     t=   852256.5
Qu     212721 E=     -410.3190332427 steps=  364 RMS= 0.81085E-03 Markov E=    -419.4012299     t=   852257.6
Qu     212722 E=     -416.5861827528 steps=  628 RMS= 0.85716E-03 Markov E=    -419.4012299     t=   852260.0
Qu     212723 E=     -416.9293757577 steps=  526 RMS= 0.77096E-03 Markov E=    -419.4012299     t=   852261.9
Qu     212724 E=     -417.1169525042 steps=  468 RMS= 0.94166E-03 Markov E=    -419.4012299     t=   852263.4
Qu     212725 E=     -419.4012000953 steps=  352 RMS= 0.96525E-03 Markov E=    -419.4012299     t=   852264.4
Qu     212726 E=     -405.6208269960 steps=  399 RMS= 0.92609E-03 Markov E=    -419.4012001     t=   852265.6
Qu     212727 E=     -401.8112121913 steps=  610 RMS= 0.81359E-03 Markov E=    -419.4012001     t=   852267.9
Qu     212728 E=     2082.9441623134 steps=  505 RMS= 0.75691E-03 Markov E=    -419.4012001     t=   852269.6
Qu     212729 E=     -416.1630552640 steps=  963 RMS= 0.98142E-03 Markov E=    -419.4012001     t=   852273.7
Qu     212730 E=     -405.3676481370 steps=  899 RMS= 0.78539E-03 Markov E=    -419.4012001     t=   852277.4
Qu     212731 E=     2076.5771879689 steps=  730 RMS= 0.69887E-03 Markov E=    -419.4012001     t=   852280.3
Qu     212732 E=     -416.9293696163 steps=  550 RMS= 0.83982E-03 Markov E=    -419.4012001     t=   852282.3
Qu     212733 E=     -419.4012244121 steps=  448 RMS= 0.89257E-03 Markov E=    -419.4012001     t=   852283.7
Qu     212734 E=     -420.5037246314 steps=  366 RMS= 0.76522E-03 Markov E=    -419.4012244     t=   852284.8
Qu     212735 E=     -410.5549117793 steps=  581 RMS= 0.95974E-03 Markov E=    -420.5037246     t=   852286.9
Qu     212736 E=     -410.7119975395 steps=  378 RMS= 0.82851E-03 Markov E=    -420.5037246     t=   852288.0
Qu     212737 E=     -420.5037155258 steps=  309 RMS= 0.85004E-03 Markov E=    -420.5037246     t=   852288.8
Qu     212738 E=     3290.5012181141 steps= 1284 RMS= 0.66412E-03 Markov E=    -420.5037155     t=   852294.6
Qu     212739 E=     -410.7120201349 steps=  392 RMS= 0.76898E-03 Markov E=    -420.5037155     t=   852295.8
Qu     212740 E=     -416.8078005829 steps=  352 RMS= 0.86647E-03 Markov E=    -420.5037155     t=   852296.8
Qu     212741 E=     -416.8077866271 steps=  330 RMS= 0.81862E-03 Markov E=    -416.8078006     t=   852297.7
Qu     212742 E=     -420.5037350446 steps=  555 RMS= 0.89255E-03 Markov E=    -416.8077866     t=   852299.7
Qu     212743 E=     -410.5549167778 steps=  395 RMS= 0.89841E-03 Markov E=    -420.5037350     t=   852300.9
Qu     212744 E=     -388.3383406857 steps=  735 RMS= 0.78270E-03 Markov E=    -420.5037350     t=   852303.8
Qu     212745 E=     -420.5037216831 steps=  372 RMS= 0.98992E-03 Markov E=    -420.5037350     t=   852304.9
Qu     212746 E=     -411.6825397453 steps=  398 RMS= 0.84104E-03 Markov E=    -420.5037217     t=   852306.1
Qu     212747 E=     -402.6210098259 steps=  647 RMS= 0.93670E-03 Markov E=    -420.5037217     t=   852308.5
Qu     212748 E=     -420.5037174864 steps=  394 RMS= 0.90350E-03 Markov E=    -420.5037217     t=   852309.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212749  did not converge
Qu     212749 E=   557864.2507569528 steps= 5895 RMS= 0.22840E-01 Markov E=    -420.5037175     t=   852341.7
WARNING - Quench  212750  did not converge
Qu     212750 E=  1015060.4030692680 steps=10000 RMS=  1.3339     Markov E=    -420.5037175     t=   852396.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     212751 E=     -420.5037224540 steps=  358 RMS= 0.94535E-03 Markov E=    -420.5037175     t=   852397.2
Qu     212752 E=     -398.2739188590 steps=  638 RMS= 0.95926E-03 Markov E=    -420.5037225     t=   852399.5
Qu     212753 E=     -422.0580688364 steps=  483 RMS= 0.99902E-03 Markov E=    -420.5037225     t=   852401.2
Qu     212754 E=     -421.5769911246 steps=  317 RMS= 0.94039E-03 Markov E=    -422.0580688     t=   852402.1
Qu     212755 E=     -404.8946456261 steps=  391 RMS= 0.93042E-03 Markov E=    -421.5769911     t=   852403.2
Qu     212756 E=     -410.1015440656 steps=  499 RMS= 0.92282E-03 Markov E=    -421.5769911     t=   852404.9
Qu     212757 E=     -421.7601565639 steps=  448 RMS= 0.86893E-03 Markov E=    -421.5769911     t=   852406.4
Qu     212758 E=     -421.7601434783 steps=  315 RMS= 0.91719E-03 Markov E=    -421.7601566     t=   852407.2
Qu     212759 E=     -421.7601530622 steps=  340 RMS= 0.68231E-03 Markov E=    -421.7601435     t=   852408.2
Qu     212760 E=     -420.0730619117 steps=  346 RMS= 0.86924E-03 Markov E=    -421.7601531     t=   852409.2
Qu     212761 E=     -411.6358702680 steps=  432 RMS= 0.93126E-03 Markov E=    -421.7601531     t=   852410.6
Qu     212762 E=     -416.0149832396 steps=  552 RMS= 0.62876E-03 Markov E=    -421.7601531     t=   852412.6
Qu     212763 E=     -415.3729917419 steps=  370 RMS= 0.89462E-03 Markov E=    -421.7601531     t=   852413.6
Qu     212764 E=     -384.1150766208 steps=  478 RMS= 0.87663E-03 Markov E=    -421.7601531     t=   852415.2
Qu     212765 E=     -421.7601463022 steps=  320 RMS= 0.82475E-03 Markov E=    -421.7601531     t=   852416.1
Qu     212766 E=     -418.8623971136 steps=  362 RMS= 0.86971E-03 Markov E=    -421.7601463     t=   852417.2
Qu     212767 E=     -421.7601446099 steps=  304 RMS= 0.79529E-03 Markov E=    -421.7601463     t=   852418.0
Qu     212768 E=     -398.9682948216 steps=  970 RMS= 0.98352E-03 Markov E=    -421.7601446     t=   852422.2
Qu     212769 E=     -412.3610707220 steps=  452 RMS= 0.95648E-03 Markov E=    -421.7601446     t=   852423.6
Qu     212770 E=     -414.4866670727 steps=  458 RMS= 0.93040E-03 Markov E=    -421.7601446     t=   852425.1
Qu     212771 E=     -417.0997650689 steps=  451 RMS= 0.98923E-03 Markov E=    -421.7601446     t=   852426.6
Qu     212772 E=     -398.7106792934 steps=  765 RMS= 0.94192E-03 Markov E=    -421.7601446     t=   852429.7
WARNING - Quench  212773  did not converge
Qu     212773 E=  1027414.5295841100 steps=10000 RMS= 0.17359     Markov E=    -421.7601446     t=   852485.1
Qu     212774 E=     -369.7079708273 steps=  564 RMS= 0.91258E-03 Markov E=    -421.7601446     t=   852487.1
Qu     212775 E=     -416.3034292018 steps=  446 RMS= 0.91563E-03 Markov E=    -421.7601446     t=   852488.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212776  did not converge
Qu     212776 E=   401891.5238560421 steps= 8426 RMS= 0.36569E-01 Markov E=    -421.7601446     t=   852534.7
Qu     212777 E=     -407.4523833832 steps=  631 RMS= 0.95585E-03 Markov E=    -421.7601446     t=   852537.1
Qu     212778 E=     -419.8988622555 steps=  273 RMS= 0.88417E-03 Markov E=    -421.7601446     t=   852537.8
Qu     212779 E=     -415.9371573809 steps=  366 RMS= 0.94877E-03 Markov E=    -419.8988623     t=   852538.9
Qu     212780 E=     -418.9244230205 steps=  335 RMS= 0.98988E-03 Markov E=    -419.8988623     t=   852539.8
Qu     212781 E=     -399.4331607213 steps=  477 RMS= 0.93925E-03 Markov E=    -418.9244230     t=   852541.3
Qu     212782 E=     2961.8624612168 steps=  643 RMS= 0.70978E-03 Markov E=    -418.9244230     t=   852543.8
Qu     212783 E=     -413.5637428078 steps=  376 RMS= 0.89158E-03 Markov E=    -418.9244230     t=   852544.9
Qu     212784 E=     -418.8623884675 steps=  310 RMS= 0.96667E-03 Markov E=    -418.9244230     t=   852545.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212785  did not converge
Qu     212785 E=   413660.6924028042 steps= 6132 RMS= 0.68833E-02 Markov E=    -418.8623885     t=   852579.1
Qu     212786 E=     -413.5255238232 steps=  775 RMS= 0.87803E-03 Markov E=    -418.8623885     t=   852582.3
Qu     212787 E=     -390.7083858315 steps=  629 RMS= 0.95590E-03 Markov E=    -418.8623885     t=   852584.7
Qu     212788 E=     -419.8988590635 steps=  475 RMS= 0.99487E-03 Markov E=    -418.8623885     t=   852586.2
Qu     212789 E=     -411.0705686426 steps=  406 RMS= 0.81593E-03 Markov E=    -419.8988591     t=   852587.4
Qu     212790 E=     -407.4974083306 steps=  777 RMS= 0.86880E-03 Markov E=    -419.8988591     t=   852590.6
Qu     212791 E=     -400.4603286629 steps=  470 RMS= 0.77064E-03 Markov E=    -419.8988591     t=   852592.1
Qu     212792 E=     -416.3332672093 steps=  370 RMS= 0.95892E-03 Markov E=    -419.8988591     t=   852593.2
Qu     212793 E=     -419.8988655584 steps=  325 RMS= 0.76208E-03 Markov E=    -419.8988591     t=   852594.1
Qu     212794 E=     -415.6266650089 steps=  500 RMS= 0.93472E-03 Markov E=    -419.8988656     t=   852595.8
Qu     212795 E=     -392.2643229000 steps=  481 RMS= 0.99830E-03 Markov E=    -419.8988656     t=   852597.4
Qu     212796 E=     -401.1115427079 steps=  505 RMS= 0.93155E-03 Markov E=    -419.8988656     t=   852599.1
Qu     212797 E=     -406.1966687031 steps=  383 RMS= 0.92132E-03 Markov E=    -419.8988656     t=   852600.3
Qu     212798 E=     -411.5568747951 steps=  367 RMS= 0.92503E-03 Markov E=    -419.8988656     t=   852601.3
Qu     212799 E=     -419.8988538068 steps=  406 RMS= 0.96586E-03 Markov E=    -419.8988656     t=   852602.6
Qu     212800 E=     -421.5770005266 steps=  345 RMS= 0.85739E-03 Markov E=    -419.8988538     t=   852603.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     212801 E=     -398.0588975328 steps=  503 RMS= 0.98446E-03 Markov E=    -421.5770005     t=   852605.3
Qu     212802 E=     -410.5895088976 steps=  388 RMS= 0.74744E-03 Markov E=    -421.5770005     t=   852606.4
Qu     212803 E=     -421.5769737714 steps=  299 RMS= 0.91836E-03 Markov E=    -421.5770005     t=   852607.2
Qu     212804 E=     -401.8054469230 steps=  607 RMS= 0.94577E-03 Markov E=    -421.5769738     t=   852609.6
Qu     212805 E=     -413.3157234515 steps=  696 RMS= 0.91230E-03 Markov E=    -421.5769738     t=   852612.4
Qu     212806 E=     -413.4445872461 steps=  513 RMS= 0.96648E-03 Markov E=    -421.5769738     t=   852614.2
Qu     212807 E=     -418.8623938630 steps=  372 RMS= 0.93426E-03 Markov E=    -421.5769738     t=   852615.3
Qu     212808 E=     -398.6005675904 steps=  486 RMS= 0.82880E-03 Markov E=    -418.8623939     t=   852616.9
Qu     212809 E=     -417.1049277261 steps=  317 RMS= 0.88094E-03 Markov E=    -418.8623939     t=   852617.8
Qu     212810 E=     -419.0162188796 steps=  334 RMS= 0.91388E-03 Markov E=    -418.8623939     t=   852618.7
Qu     212811 E=     -383.0278082094 steps=  727 RMS= 0.79840E-03 Markov E=    -419.0162189     t=   852621.6
Qu     212812 E=     -415.8024700389 steps=  690 RMS= 0.81369E-03 Markov E=    -419.0162189     t=   852624.4
Qu     212813 E=     -391.8608213136 steps=  652 RMS= 0.57515E-03 Markov E=    -419.0162189     t=   852626.8
Qu     212814 E=     -403.6709338155 steps=  698 RMS= 0.75458E-03 Markov E=    -419.0162189     t=   852629.5
Qu     212815 E=     -403.4922666066 steps=  568 RMS= 0.71077E-03 Markov E=    -419.0162189     t=   852631.6
Qu     212816 E=     -420.4578512256 steps=  323 RMS= 0.96609E-03 Markov E=    -419.0162189     t=   852632.5
Qu     212817 E=     -407.7247301477 steps=  426 RMS= 0.84830E-03 Markov E=    -420.4578512     t=   852633.8
Qu     212818 E=     -416.0195962707 steps=  478 RMS= 0.96272E-03 Markov E=    -420.4578512     t=   852635.4
Qu     212819 E=     -415.8595682554 steps=  783 RMS= 0.99454E-03 Markov E=    -420.4578512     t=   852638.6
Qu     212820 E=     -420.5620089125 steps=  380 RMS= 0.97953E-03 Markov E=    -420.4578512     t=   852639.7
Qu     212821 E=     -415.1941116072 steps=  677 RMS= 0.99859E-03 Markov E=    -420.5620089     t=   852642.4
Qu     212822 E=     -403.1985753127 steps=  605 RMS= 0.83686E-03 Markov E=    -420.5620089     t=   852644.7
Qu     212823 E=     -414.3632857199 steps=  383 RMS= 0.98740E-03 Markov E=    -420.5620089     t=   852645.8
Qu     212824 E=     -405.6750419566 steps=  377 RMS= 0.93776E-03 Markov E=    -420.5620089     t=   852646.9
Qu     212825 E=     -408.4173357172 steps=  483 RMS= 0.85797E-03 Markov E=    -420.5620089     t=   852648.5
Qu     212826 E=     -419.0982112535 steps=  434 RMS= 0.82765E-03 Markov E=    -420.5620089     t=   852649.9
Qu     212827 E=     -412.3525902318 steps=  653 RMS= 0.90070E-03 Markov E=    -420.5620089     t=   852652.5
Qu     212828 E=     -408.2152660642 steps=  745 RMS= 0.99219E-03 Markov E=    -420.5620089     t=   852655.5
Qu     212829 E=     -412.3526159189 steps=  687 RMS= 0.79768E-03 Markov E=    -420.5620089     t=   852658.2
Qu     212830 E=     -404.9854016303 steps=  612 RMS= 0.91257E-03 Markov E=    -420.5620089     t=   852660.5
Qu     212831 E=     -420.4578657699 steps=  399 RMS= 0.98647E-03 Markov E=    -420.5620089     t=   852661.7
Qu     212832 E=     -419.8988446605 steps=  426 RMS= 0.82404E-03 Markov E=    -420.4578658     t=   852663.1
Qu     212833 E=     -401.7194576027 steps=  475 RMS= 0.98587E-03 Markov E=    -419.8988447     t=   852664.6
Qu     212834 E=     -388.7707282473 steps=  850 RMS= 0.98120E-03 Markov E=    -419.8988447     t=   852668.2
Qu     212835 E=     -419.8988612589 steps=  357 RMS= 0.90222E-03 Markov E=    -419.8988447     t=   852669.2
Qu     212836 E=     -416.5106140716 steps=  401 RMS= 0.95034E-03 Markov E=    -419.8988613     t=   852670.4
Qu     212837 E=     -418.4300518251 steps=  430 RMS= 0.84619E-03 Markov E=    -419.8988613     t=   852671.8
Qu     212838 E=     -413.5842717363 steps=  311 RMS= 0.97527E-03 Markov E=    -418.4300518     t=   852672.6
Qu     212839 E=     -397.8917211561 steps=  771 RMS= 0.91474E-03 Markov E=    -418.4300518     t=   852675.8
Qu     212840 E=     -415.9298402538 steps=  327 RMS= 0.85781E-03 Markov E=    -418.4300518     t=   852676.7
Qu     212841 E=     -411.5568734983 steps=  636 RMS= 0.89781E-03 Markov E=    -418.4300518     t=   852679.0
Qu     212842 E=     -409.5148642608 steps=  823 RMS= 0.97504E-03 Markov E=    -418.4300518     t=   852682.5
Qu     212843 E=     -398.9031780848 steps=  656 RMS= 0.96129E-03 Markov E=    -418.4300518     t=   852685.0
Qu     212844 E=     -412.8665856040 steps=  393 RMS= 0.86343E-03 Markov E=    -418.4300518     t=   852686.2
Qu     212845 E=     -404.5902891639 steps=  451 RMS= 0.72606E-03 Markov E=    -418.4300518     t=   852687.6
Qu     212846 E=     -414.1695859199 steps=  387 RMS= 0.80055E-03 Markov E=    -418.4300518     t=   852688.8
Qu     212847 E=     -409.9492497823 steps=  474 RMS= 0.96015E-03 Markov E=    -418.4300518     t=   852690.3
Qu     212848 E=     -418.4300505974 steps=  355 RMS= 0.87634E-03 Markov E=    -418.4300518     t=   852691.4
Qu     212849 E=     -418.4300376442 steps=  319 RMS= 0.68396E-03 Markov E=    -418.4300506     t=   852692.2
Qu     212850 E=     -419.8990649538 steps=  503 RMS= 0.75696E-03 Markov E=    -418.4300376     t=   852693.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     212851 E=     -400.3828700958 steps=  651 RMS= 0.93241E-03 Markov E=    -419.8990650     t=   852696.4
Qu     212852 E=     -419.8988538408 steps=  293 RMS= 0.97724E-03 Markov E=    -419.8990650     t=   852697.2
Qu     212853 E=     -389.1073978694 steps=  891 RMS= 0.94767E-03 Markov E=    -419.8988538     t=   852700.9
Qu     212854 E=     -399.7153375566 steps=  687 RMS= 0.87096E-03 Markov E=    -419.8988538     t=   852703.6
Qu     212855 E=     -412.4091427294 steps=  510 RMS= 0.90996E-03 Markov E=    -419.8988538     t=   852705.4
Qu     212856 E=     -409.3753177942 steps= 1027 RMS= 0.73744E-03 Markov E=    -419.8988538     t=   852710.0
Qu     212857 E=     -419.8988575943 steps=  294 RMS= 0.87446E-03 Markov E=    -419.8988538     t=   852710.8
Qu     212858 E=     -413.9967943769 steps=  370 RMS= 0.94579E-03 Markov E=    -419.8988576     t=   852711.9
Qu     212859 E=     -419.8988624158 steps=  372 RMS= 0.76661E-03 Markov E=    -419.8988576     t=   852713.0
Qu     212860 E=     -383.0278495447 steps=  551 RMS= 0.89011E-03 Markov E=    -419.8988624     t=   852714.9
Qu     212861 E=     -400.4603078344 steps=  693 RMS= 0.64685E-03 Markov E=    -419.8988624     t=   852717.6
Qu     212862 E=     -416.8977547754 steps=  273 RMS= 0.82562E-03 Markov E=    -419.8988624     t=   852718.3
Qu     212863 E=     -411.5568874109 steps=  405 RMS= 0.93087E-03 Markov E=    -419.8988624     t=   852719.5
WARNING - Quench  212864  did not converge
Qu     212864 E=   969903.7547328961 steps=10000 RMS=  10.908     Markov E=    -419.8988624     t=   852774.6
Qu     212865 E=     -419.8727253550 steps=  733 RMS= 0.87316E-03 Markov E=    -419.8988624     t=   852777.6
Qu     212866 E=     -419.8988675632 steps=  365 RMS= 0.91858E-03 Markov E=    -419.8727254     t=   852778.7
Qu     212867 E=     -409.6822730832 steps=  798 RMS= 0.75100E-03 Markov E=    -419.8988676     t=   852782.0
Qu     212868 E=     -419.8988603733 steps=  389 RMS= 0.85644E-03 Markov E=    -419.8988676     t=   852783.2
Qu     212869 E=     -414.6664682277 steps=  414 RMS= 0.90848E-03 Markov E=    -419.8988604     t=   852784.4
Qu     212870 E=     -397.6471862955 steps=  692 RMS= 0.90759E-03 Markov E=    -419.8988604     t=   852787.2
Qu     212871 E=     -391.3369356743 steps=  655 RMS= 0.80340E-03 Markov E=    -419.8988604     t=   852789.6
Qu     212872 E=     -419.8988665122 steps=  266 RMS= 0.79085E-03 Markov E=    -419.8988604     t=   852790.3
Qu     212873 E=     -410.9625013354 steps=  372 RMS= 0.99973E-03 Markov E=    -419.8988665     t=   852791.4
Qu     212874 E=     -419.8988493012 steps=  277 RMS= 0.94016E-03 Markov E=    -419.8988665     t=   852792.1
Qu     212875 E=     -418.4660270656 steps=  348 RMS= 0.97335E-03 Markov E=    -419.8988493     t=   852793.1
Qu     212876 E=     -409.0324526161 steps=  532 RMS= 0.96188E-03 Markov E=    -418.4660271     t=   852795.0
Qu     212877 E=     -390.4535113536 steps=  651 RMS= 0.95611E-03 Markov E=    -418.4660271     t=   852797.5
Qu     212878 E=     -418.4660384206 steps=  299 RMS= 0.89246E-03 Markov E=    -418.4660271     t=   852798.3
Qu     212879 E=     -411.8618301813 steps=  697 RMS= 0.68125E-03 Markov E=    -418.4660384     t=   852801.1
Qu     212880 E=     -404.6672601818 steps=  698 RMS= 0.85904E-03 Markov E=    -418.4660384     t=   852803.8
Qu     212881 E=     -407.4716449563 steps=  418 RMS= 0.98202E-03 Markov E=    -418.4660384     t=   852805.1
Qu     212882 E=     -416.7711586152 steps=  369 RMS= 0.99121E-03 Markov E=    -418.4660384     t=   852806.2
Qu     212883 E=     -408.9899773249 steps=  449 RMS= 0.80116E-03 Markov E=    -418.4660384     t=   852807.6
Qu     212884 E=     -411.5070940724 steps=  460 RMS= 0.93429E-03 Markov E=    -418.4660384     t=   852809.1
Qu     212885 E=     -412.3158767475 steps=  436 RMS= 0.95275E-03 Markov E=    -418.4660384     t=   852810.5
Qu     212886 E=     -419.8988624146 steps=  380 RMS= 0.95278E-03 Markov E=    -418.4660384     t=   852811.7
Qu     212887 E=     -414.5385954979 steps=  560 RMS= 0.84475E-03 Markov E=    -419.8988624     t=   852813.8
Qu     212888 E=     -414.1322547507 steps=  403 RMS= 0.95813E-03 Markov E=    -419.8988624     t=   852815.0
Qu     212889 E=     -417.1049446165 steps=  344 RMS= 0.87225E-03 Markov E=    -419.8988624     t=   852816.0
Qu     212890 E=     -417.7432430355 steps=  616 RMS= 0.95407E-03 Markov E=    -419.8988624     t=   852818.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212891  did not converge
Qu     212891 E=   557865.4124628751 steps= 5099 RMS= 0.28257E-01 Markov E=    -419.8988624     t=   852846.4
Qu     212892 E=     -413.9968212990 steps=  380 RMS= 0.84955E-03 Markov E=    -419.8988624     t=   852847.5
Qu     212893 E=     -385.3315736926 steps=  831 RMS= 0.93850E-03 Markov E=    -419.8988624     t=   852851.1
Qu     212894 E=     -414.2286696102 steps=  576 RMS= 0.99086E-03 Markov E=    -419.8988624     t=   852853.2
Qu     212895 E=     -400.8160731948 steps=  469 RMS= 0.96485E-03 Markov E=    -419.8988624     t=   852854.8
Qu     212896 E=     -414.5943785569 steps=  562 RMS= 0.81736E-03 Markov E=    -419.8988624     t=   852856.9
Qu     212897 E=     -395.4160026382 steps= 1163 RMS= 0.68916E-03 Markov E=    -419.8988624     t=   852862.1
Qu     212898 E=     -418.4400948399 steps=  399 RMS= 0.82732E-03 Markov E=    -419.8988624     t=   852863.3
Qu     212899 E=     -395.9187842199 steps=  448 RMS= 0.97071E-03 Markov E=    -419.8988624     t=   852864.8
Qu     212900 E=     -412.3158805159 steps=  472 RMS= 0.98524E-03 Markov E=    -419.8988624     t=   852866.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     212901 E=     -417.4445142367 steps=  376 RMS= 0.85873E-03 Markov E=    -419.8988624     t=   852867.5
Qu     212902 E=     -412.8544826294 steps=  521 RMS= 0.94084E-03 Markov E=    -419.8988624     t=   852869.3
Qu     212903 E=     -423.2299237617 steps=  316 RMS= 0.93170E-03 Markov E=    -419.8988624     t=   852870.2
Qu     212904 E=     -410.5624991865 steps=  632 RMS= 0.84783E-03 Markov E=    -423.2299238     t=   852872.6
Qu     212905 E=     -409.9761889068 steps=  458 RMS= 0.56967E-03 Markov E=    -423.2299238     t=   852874.1
Qu     212906 E=     -400.9141353300 steps=  587 RMS= 0.63449E-03 Markov E=    -423.2299238     t=   852876.3
Qu     212907 E=     -396.8377970240 steps=  984 RMS= 0.73438E-03 Markov E=    -423.2299238     t=   852880.6
Qu     212908 E=     -414.2250284688 steps=  440 RMS= 0.97091E-03 Markov E=    -423.2299238     t=   852882.0
Qu     212909 E=     -412.2909916790 steps=  482 RMS= 0.80069E-03 Markov E=    -423.2299238     t=   852883.7
Qu     212910 E=     -423.2020709868 steps=  302 RMS= 0.79604E-03 Markov E=    -423.2299238     t=   852884.5
Qu     212911 E=     -409.5503176153 steps=  627 RMS= 0.86119E-03 Markov E=    -423.2020710     t=   852886.8
Qu     212912 E=     -415.3244026657 steps=  660 RMS= 0.88937E-03 Markov E=    -423.2020710     t=   852889.5
Qu     212913 E=     -420.1879754870 steps=  453 RMS= 0.95878E-03 Markov E=    -423.2020710     t=   852891.0
Qu     212914 E=     -406.3176370268 steps=  705 RMS= 0.80730E-03 Markov E=    -423.2020710     t=   852893.8
Qu     212915 E=     -412.7374796213 steps=  554 RMS= 0.87108E-03 Markov E=    -423.2020710     t=   852895.8
Qu     212916 E=     -413.4063599464 steps=  313 RMS= 0.89444E-03 Markov E=    -423.2020710     t=   852896.7
Qu     212917 E=     -423.2020718377 steps=  299 RMS= 0.81365E-03 Markov E=    -423.2020710     t=   852897.5
Qu     212918 E=     -420.4578415658 steps=  330 RMS= 0.99410E-03 Markov E=    -423.2020718     t=   852898.4
Qu     212919 E=     -415.5853164643 steps=  821 RMS= 0.89772E-03 Markov E=    -423.2020718     t=   852901.9
Qu     212920 E=     -423.2020636764 steps=  332 RMS= 0.85904E-03 Markov E=    -423.2020718     t=   852902.8
Qu     212921 E=     -410.8332631457 steps=  590 RMS= 0.66628E-03 Markov E=    -423.2020637     t=   852905.0
Qu     212922 E=     -417.5896936784 steps=  338 RMS= 0.86634E-03 Markov E=    -423.2020637     t=   852906.0
Qu     212923 E=     -412.3352762782 steps=  405 RMS= 0.94200E-03 Markov E=    -423.2020637     t=   852907.2
Qu     212924 E=     -407.0277104872 steps=  428 RMS= 0.97413E-03 Markov E=    -423.2020637     t=   852908.6
Qu     212925 E=     -407.8477934339 steps= 1103 RMS= 0.98400E-03 Markov E=    -423.2020637     t=   852913.6
Qu     212926 E=     -418.8623934203 steps=  411 RMS= 0.99745E-03 Markov E=    -423.2020637     t=   852914.9
Qu     212927 E=     -419.8999915771 steps=  660 RMS= 0.78892E-03 Markov E=    -423.2020637     t=   852917.6
Qu     212928 E=     -394.8348067138 steps=  718 RMS= 0.96935E-03 Markov E=    -423.2020637     t=   852920.4
Qu     212929 E=     -423.2020606317 steps=  317 RMS= 0.78375E-03 Markov E=    -423.2020637     t=   852921.3
Qu     212930 E=     -390.2763555697 steps=  965 RMS= 0.96879E-03 Markov E=    -423.2020606     t=   852925.5
Qu     212931 E=     -419.8988555025 steps=  406 RMS= 0.86048E-03 Markov E=    -423.2020606     t=   852926.7
Qu     212932 E=     -394.6700203090 steps=  589 RMS= 0.79613E-03 Markov E=    -423.2020606     t=   852928.9
Qu     212933 E=     -423.2299102086 steps=  286 RMS= 0.88922E-03 Markov E=    -423.2020606     t=   852929.7
Qu     212934 E=     -399.5857231658 steps=  446 RMS= 0.95763E-03 Markov E=    -423.2299102     t=   852931.1
Qu     212935 E=     -414.6800983331 steps=  420 RMS= 0.89403E-03 Markov E=    -423.2299102     t=   852932.4
Qu     212936 E=     -409.8890665554 steps=  422 RMS= 0.99764E-03 Markov E=    -423.2299102     t=   852933.8
Qu     212937 E=     -421.9398832285 steps=  361 RMS= 0.93577E-03 Markov E=    -423.2299102     t=   852934.8
Qu     212938 E=     -401.5697679549 steps=  612 RMS= 0.96372E-03 Markov E=    -423.2299102     t=   852937.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212939  did not converge
Qu     212939 E=   403294.9439263873 steps= 4833 RMS= 0.90135E-02 Markov E=    -423.2299102     t=   852963.8
Qu     212940 E=     -419.8988385059 steps=  295 RMS= 0.99719E-03 Markov E=    -423.2299102     t=   852964.6
Qu     212941 E=     -417.8948124449 steps=  357 RMS= 0.84228E-03 Markov E=    -423.2299102     t=   852965.6
Qu     212942 E=     -412.1569291711 steps=  380 RMS= 0.93044E-03 Markov E=    -423.2299102     t=   852966.7
Qu     212943 E=     -414.8250974152 steps=  277 RMS= 0.75342E-03 Markov E=    -423.2299102     t=   852967.4
Qu     212944 E=     -419.8988585984 steps=  470 RMS= 0.86158E-03 Markov E=    -423.2299102     t=   852969.0
Qu     212945 E=     -406.8706832654 steps=  623 RMS= 0.71772E-03 Markov E=    -423.2299102     t=   852971.4
Qu     212946 E=     -416.7350156669 steps=  390 RMS= 0.91930E-03 Markov E=    -423.2299102     t=   852972.6
Qu     212947 E=     -396.8485517768 steps=  646 RMS= 0.95997E-03 Markov E=    -423.2299102     t=   852975.1
Qu     212948 E=     -413.3245809950 steps=  391 RMS= 0.90636E-03 Markov E=    -423.2299102     t=   852976.3
Qu     212949 E=     -406.0865712900 steps=  590 RMS= 0.73022E-03 Markov E=    -423.2299102     t=   852978.5
Qu     212950 E=     -423.2299026780 steps=  273 RMS= 0.76432E-03 Markov E=    -423.2299102     t=   852979.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     212951 E=     -414.1493794219 steps=  541 RMS= 0.77717E-03 Markov E=    -423.2299027     t=   852981.2
Qu     212952 E=     -417.9755729463 steps=  330 RMS= 0.93251E-03 Markov E=    -423.2299027     t=   852982.1
Qu     212953 E=     -417.1439741348 steps=  432 RMS= 0.95865E-03 Markov E=    -423.2299027     t=   852983.5
Qu     212954 E=     -399.1838714500 steps=  487 RMS= 0.97861E-03 Markov E=    -423.2299027     t=   852985.1
Qu     212955 E=     -415.0177825537 steps=  516 RMS= 0.73493E-03 Markov E=    -423.2299027     t=   852986.9
Qu     212956 E=     -408.4906922993 steps=  527 RMS= 0.75794E-03 Markov E=    -423.2299027     t=   852988.7
Qu     212957 E=     -415.1595635747 steps=  543 RMS= 0.90056E-03 Markov E=    -423.2299027     t=   852990.7
Qu     212958 E=     -419.8988629746 steps=  502 RMS= 0.92158E-03 Markov E=    -423.2299027     t=   852992.4
Qu     212959 E=     -417.0558860502 steps=  332 RMS= 0.98836E-03 Markov E=    -423.2299027     t=   852993.4
Qu     212960 E=     -419.0630118781 steps=  524 RMS= 0.99953E-03 Markov E=    -423.2299027     t=   852995.2
Qu     212961 E=     -399.8936824035 steps=  812 RMS= 0.44383E-03 Markov E=    -423.2299027     t=   852998.6
Qu     212962 E=     -414.7976915569 steps=  521 RMS= 0.99632E-03 Markov E=    -423.2299027     t=   853000.4
Qu     212963 E=     -406.6919320350 steps=  357 RMS= 0.96521E-03 Markov E=    -423.2299027     t=   853001.5
Qu     212964 E=     -423.2299051433 steps=  481 RMS= 0.70595E-03 Markov E=    -423.2299027     t=   853003.1
Qu     212965 E=     -417.5896980771 steps=  364 RMS= 0.98844E-03 Markov E=    -423.2299051     t=   853004.1
Qu     212966 E=     -414.8704383021 steps=  759 RMS= 0.76617E-03 Markov E=    -423.2299051     t=   853007.3
Qu     212967 E=     -421.9398870414 steps=  584 RMS= 0.67106E-03 Markov E=    -423.2299051     t=   853009.5
Qu     212968 E=     -419.2595354529 steps=  599 RMS= 0.77906E-03 Markov E=    -421.9398870     t=   853011.8
Qu     212969 E=     -419.0828774063 steps=  408 RMS= 0.92407E-03 Markov E=    -421.9398870     t=   853013.0
Qu     212970 E=     -420.4288218678 steps=  330 RMS= 0.95137E-03 Markov E=    -421.9398870     t=   853013.9
Qu     212971 E=     -420.4087616924 steps= 1500 RMS= 0.86017E-03 Markov E=    -421.9398870     t=   853021.3
Qu     212972 E=     -408.4094270784 steps=  760 RMS= 0.97775E-03 Markov E=    -420.4087617     t=   853024.5
Qu     212973 E=     -413.0298014290 steps=  504 RMS= 0.96714E-03 Markov E=    -420.4087617     t=   853026.2
Qu     212974 E=     -415.5637752250 steps=  856 RMS= 0.65217E-03 Markov E=    -420.4087617     t=   853029.9
Qu     212975 E=     -413.3852079775 steps=  557 RMS= 0.92861E-03 Markov E=    -420.4087617     t=   853031.9
Qu     212976 E=     -420.4086107721 steps=  389 RMS= 0.93755E-03 Markov E=    -420.4087617     t=   853033.1
Qu     212977 E=     -394.2278381910 steps=  467 RMS= 0.75295E-03 Markov E=    -420.4086108     t=   853034.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  212978  did not converge
Qu     212978 E=     -399.3028559064 steps=  992 RMS= 0.14746E-01 Markov E=    -420.4086108     t=   853039.2
Qu     212979 E=     -420.4086618742 steps=  506 RMS= 0.72174E-03 Markov E=    -420.4086108     t=   853040.9
Qu     212980 E=     -410.4003167392 steps=  488 RMS= 0.96727E-03 Markov E=    -420.4086619     t=   853042.6
Qu     212981 E=     -399.8379086888 steps=  573 RMS= 0.85554E-03 Markov E=    -420.4086619     t=   853044.7
Qu     212982 E=     -412.8495099499 steps=  855 RMS= 0.83648E-03 Markov E=    -420.4086619     t=   853048.3
Qu     212983 E=     -414.3610852803 steps=  831 RMS= 0.86046E-03 Markov E=    -420.4086619     t=   853051.9
Qu     212984 E=     -410.8486851806 steps=  538 RMS= 0.95842E-03 Markov E=    -420.4086619     t=   853053.8
Qu     212985 E=     -410.1332499371 steps=  554 RMS= 0.55080E-03 Markov E=    -420.4086619     t=   853055.8
Qu     212986 E=     2100.9341027486 steps=  787 RMS= 0.96286E-03 Markov E=    -420.4086619     t=   853059.1
Qu     212987 E=     -412.9301320660 steps=  550 RMS= 0.95166E-03 Markov E=    -420.4086619     t=   853061.1
Qu     212988 E=     -412.8509336069 steps=  594 RMS= 0.93432E-03 Markov E=    -420.4086619     t=   853063.3
Qu     212989 E=     -419.0059015699 steps=  433 RMS= 0.95926E-03 Markov E=    -420.4086619     t=   853064.7
Qu     212990 E=     -423.2298345067 steps=  704 RMS= 0.89746E-03 Markov E=    -419.0059016     t=   853067.5
Qu     212991 E=     -414.9040599639 steps=  462 RMS= 0.97372E-03 Markov E=    -423.2298345     t=   853069.1
Qu     212992 E=     -420.3511078571 steps=  511 RMS= 0.97138E-03 Markov E=    -423.2298345     t=   853071.1
Qu     212993 E=     -417.1308956535 steps=  542 RMS= 0.97886E-03 Markov E=    -423.2298345     t=   853073.1
Qu     212994 E=     -423.2299055364 steps=  395 RMS= 0.98118E-03 Markov E=    -423.2298345     t=   853074.3
Qu     212995 E=     -423.2299145239 steps=  350 RMS= 0.96327E-03 Markov E=    -423.2299055     t=   853075.3
Qu     212996 E=     -410.5624733206 steps=  636 RMS= 0.89077E-03 Markov E=    -423.2299145     t=   853077.7
Qu     212997 E=     -419.8988508774 steps=  353 RMS= 0.96430E-03 Markov E=    -423.2299145     t=   853078.7
Qu     212998 E=     -416.7349683214 steps=  703 RMS= 0.89404E-03 Markov E=    -423.2299145     t=   853081.6
Qu     212999 E=     -421.9398811395 steps=  399 RMS= 0.85136E-03 Markov E=    -423.2299145     t=   853082.8
Qu     213000 E=     -411.2131923064 steps=  417 RMS= 0.99413E-03 Markov E=    -423.2299145     t=   853084.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     213001 E=     -415.1595334547 steps=  902 RMS= 0.55839E-03 Markov E=    -423.2299145     t=   853088.2
Qu     213002 E=     -417.9829272465 steps=  374 RMS= 0.77347E-03 Markov E=    -423.2299145     t=   853089.3
Qu     213003 E=     -406.8028573374 steps=  671 RMS= 0.81371E-03 Markov E=    -423.2299145     t=   853092.0
Qu     213004 E=     -419.8988507440 steps=  528 RMS= 0.98390E-03 Markov E=    -423.2299145     t=   853093.9
Qu     213005 E=     -411.2719802535 steps=  448 RMS= 0.87582E-03 Markov E=    -423.2299145     t=   853095.4
Qu     213006 E=     -406.5646163669 steps=  741 RMS= 0.78049E-03 Markov E=    -423.2299145     t=   853098.4
Qu     213007 E=     -405.3171131077 steps=  514 RMS= 0.96042E-03 Markov E=    -423.2299145     t=   853100.2
Qu     213008 E=     -423.2299272381 steps=  452 RMS= 0.83422E-03 Markov E=    -423.2299145     t=   853101.7
Qu     213009 E=     -420.1879595743 steps=  402 RMS= 0.96235E-03 Markov E=    -423.2299272     t=   853102.9
Qu     213010 E=     -411.4891632201 steps=  489 RMS= 0.99515E-03 Markov E=    -423.2299272     t=   853104.6
Qu     213011 E=     -416.7052804485 steps=  634 RMS= 0.93054E-03 Markov E=    -423.2299272     t=   853107.0
Qu     213012 E=     -421.9398811056 steps=  275 RMS= 0.94998E-03 Markov E=    -423.2299272     t=   853107.7
Qu     213013 E=     -422.0580658352 steps=  268 RMS= 0.93961E-03 Markov E=    -421.9398811     t=   853108.4
Qu     213014 E=     -401.4318644650 steps=  677 RMS= 0.48898E-03 Markov E=    -422.0580658     t=   853111.0
Qu     213015 E=     -420.1879766534 steps=  501 RMS= 0.91268E-03 Markov E=    -422.0580658     t=   853112.8
Qu     213016 E=     -401.0638339138 steps=  417 RMS= 0.95391E-03 Markov E=    -422.0580658     t=   853114.1
Qu     213017 E=     -417.9755908365 steps=  313 RMS= 0.84145E-03 Markov E=    -422.0580658     t=   853115.0
Qu     213018 E=     -422.0580509235 steps=  269 RMS= 0.98670E-03 Markov E=    -422.0580658     t=   853115.7
Qu     213019 E=     -422.0580348941 steps=  300 RMS= 0.94890E-03 Markov E=    -422.0580509     t=   853116.5
Qu     213020 E=     -422.0580645694 steps=  304 RMS= 0.67781E-03 Markov E=    -422.0580349     t=   853117.3
Qu     213021 E=     -407.7138396671 steps=  406 RMS= 0.99444E-03 Markov E=    -422.0580646     t=   853118.5
Qu     213022 E=     -417.9756056300 steps=  388 RMS= 0.92298E-03 Markov E=    -422.0580646     t=   853119.7
Qu     213023 E=     -406.9778830412 steps=  437 RMS= 0.78964E-03 Markov E=    -422.0580646     t=   853121.1
Qu     213024 E=     -422.0580516047 steps=  312 RMS= 0.99983E-03 Markov E=    -422.0580646     t=   853121.9
Qu     213025 E=     -408.9974934431 steps=  703 RMS= 0.83920E-03 Markov E=    -422.0580516     t=   853124.8
Qu     213026 E=     -398.4855956443 steps=  574 RMS= 0.92406E-03 Markov E=    -422.0580516     t=   853126.9
Qu     213027 E=     -416.3227296944 steps=  674 RMS= 0.97096E-03 Markov E=    -422.0580516     t=   853129.6
Qu     213028 E=     -412.2425419395 steps=  406 RMS= 0.87361E-03 Markov E=    -422.0580516     t=   853130.9
Qu     213029 E=     -415.4258437484 steps=  400 RMS= 0.94183E-03 Markov E=    -422.0580516     t=   853132.1
Qu     213030 E=     -419.4465967528 steps=  419 RMS= 0.99896E-03 Markov E=    -422.0580516     t=   853133.4
Qu     213031 E=     -406.6079334457 steps=  532 RMS= 0.56932E-03 Markov E=    -422.0580516     t=   853135.3
Qu     213032 E=     -419.4466335096 steps=  356 RMS= 0.98832E-03 Markov E=    -422.0580516     t=   853136.3
Qu     213033 E=     -417.8948119757 steps=  346 RMS= 0.90884E-03 Markov E=    -422.0580516     t=   853137.3
WARNING - Quench  213034  did not converge
Qu     213034 E=   400966.6005376029 steps=10000 RMS=  7.2056     Markov E=    -422.0580516     t=   853192.6
Qu     213035 E=     -417.9755973676 steps=  397 RMS= 0.92231E-03 Markov E=    -422.0580516     t=   853193.8
Qu     213036 E=     -420.1879531821 steps=  395 RMS= 0.96698E-03 Markov E=    -422.0580516     t=   853195.0
Qu     213037 E=     -400.2350424277 steps=  618 RMS= 0.89664E-03 Markov E=    -422.0580516     t=   853197.4
Qu     213038 E=     -419.4466316770 steps=  355 RMS= 0.92518E-03 Markov E=    -422.0580516     t=   853198.4
Qu     213039 E=     -422.0580367775 steps=  283 RMS= 0.96416E-03 Markov E=    -422.0580516     t=   853199.1
Qu     213040 E=     -420.1879478792 steps=  510 RMS= 0.79866E-03 Markov E=    -422.0580368     t=   853200.9
Qu     213041 E=     -420.1879724148 steps=  425 RMS= 0.93961E-03 Markov E=    -422.0580368     t=   853202.3
Qu     213042 E=     -422.0580572217 steps=  324 RMS= 0.84639E-03 Markov E=    -422.0580368     t=   853203.3
Qu     213043 E=     -407.3189089032 steps=  829 RMS= 0.78699E-03 Markov E=    -422.0580572     t=   853206.8
Qu     213044 E=     -416.3290976388 steps=  824 RMS= 0.86348E-03 Markov E=    -422.0580572     t=   853210.3
Qu     213045 E=     -395.0518694029 steps=  889 RMS= 0.91241E-03 Markov E=    -422.0580572     t=   853214.1
Qu     213046 E=     -408.0677595408 steps=  598 RMS= 0.96606E-03 Markov E=    -422.0580572     t=   853216.4
Qu     213047 E=     -419.4466323822 steps=  338 RMS= 0.96890E-03 Markov E=    -422.0580572     t=   853217.3
Qu     213048 E=     -390.8831785761 steps=  494 RMS= 0.99526E-03 Markov E=    -419.4466324     t=   853219.0
Qu     213049 E=     -411.6324740834 steps=  528 RMS= 0.92858E-03 Markov E=    -419.4466324     t=   853220.9
Qu     213050 E=     -419.2371740482 steps=  417 RMS= 0.84027E-03 Markov E=    -419.4466324     t=   853222.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     213051 E=     -418.9398132350 steps=  648 RMS= 0.73901E-03 Markov E=    -419.2371740     t=   853224.8
Qu     213052 E=     -416.8718418629 steps=  783 RMS= 0.93000E-03 Markov E=    -418.9398132     t=   853228.1
Qu     213053 E=     -419.4466233389 steps=  471 RMS= 0.87694E-03 Markov E=    -418.9398132     t=   853229.7
Qu     213054 E=     -417.9756009341 steps=  350 RMS= 0.92188E-03 Markov E=    -419.4466233     t=   853230.7
Qu     213055 E=     -415.7549622104 steps=  702 RMS= 0.96560E-03 Markov E=    -417.9756009     t=   853233.5
Qu     213056 E=     -415.9930682180 steps=  483 RMS= 0.92320E-03 Markov E=    -417.9756009     t=   853235.2
Qu     213057 E=     -417.9829097865 steps=  397 RMS= 0.92878E-03 Markov E=    -415.9930682     t=   853236.4
Qu     213058 E=     -414.9471965493 steps=  431 RMS= 0.92273E-03 Markov E=    -417.9829098     t=   853237.8
Qu     213059 E=     -417.9829294785 steps=  303 RMS= 0.79352E-03 Markov E=    -417.9829098     t=   853238.6
Qu     213060 E=     -417.9829250925 steps=  286 RMS= 0.94057E-03 Markov E=    -417.9829295     t=   853239.4
Qu     213061 E=     -417.9829181001 steps=  350 RMS= 0.95395E-03 Markov E=    -417.9829251     t=   853240.4
Qu     213062 E=     -418.0220083776 steps=  678 RMS= 0.97731E-03 Markov E=    -417.9829181     t=   853243.0
Qu     213063 E=     -416.3291536893 steps=  698 RMS= 0.80449E-03 Markov E=    -418.0220084     t=   853245.9
Qu     213064 E=     -415.8535389127 steps=  425 RMS= 0.99966E-03 Markov E=    -416.3291537     t=   853247.2
Qu     213065 E=     -416.3291590184 steps=  450 RMS= 0.98628E-03 Markov E=    -415.8535389     t=   853248.6
Qu     213066 E=     -398.3446896059 steps=  376 RMS= 0.94123E-03 Markov E=    -416.3291590     t=   853249.7
Qu     213067 E=     -414.1875929439 steps=  376 RMS= 0.99498E-03 Markov E=    -416.3291590     t=   853250.8
Qu     213068 E=     -421.9398844890 steps=  373 RMS= 0.85186E-03 Markov E=    -414.1875929     t=   853251.9
Qu     213069 E=     -423.2020451158 steps=  330 RMS= 0.94407E-03 Markov E=    -421.9398845     t=   853252.8
Qu     213070 E=     -419.7325384623 steps=  290 RMS= 0.97794E-03 Markov E=    -423.2020451     t=   853253.6
Qu     213071 E=     -414.9040459531 steps=  307 RMS= 0.95980E-03 Markov E=    -423.2020451     t=   853254.4
Qu     213072 E=     -419.8988690440 steps=  531 RMS= 0.77485E-03 Markov E=    -423.2020451     t=   853256.3
Qu     213073 E=     -423.2299131368 steps=  272 RMS= 0.84120E-03 Markov E=    -423.2020451     t=   853257.0
Qu     213074 E=     -412.3083782366 steps=  668 RMS= 0.84112E-03 Markov E=    -423.2299131     t=   853259.6
Qu     213075 E=     -421.5435898510 steps=  448 RMS= 0.78127E-03 Markov E=    -423.2299131     t=   853261.1
Qu     213076 E=     -419.8988695778 steps=  409 RMS= 0.73038E-03 Markov E=    -423.2299131     t=   853262.4
Qu     213077 E=     -408.9986527444 steps=  515 RMS= 0.80048E-03 Markov E=    -423.2299131     t=   853264.2
Qu     213078 E=     -412.5517156224 steps=  380 RMS= 0.88630E-03 Markov E=    -423.2299131     t=   853265.3
Qu     213079 E=     -409.0728812685 steps=  432 RMS= 0.95234E-03 Markov E=    -423.2299131     t=   853266.7
Qu     213080 E=     -414.9040097794 steps=  363 RMS= 0.99074E-03 Markov E=    -423.2299131     t=   853267.7
Qu     213081 E=     -422.0580575226 steps=  416 RMS= 0.94939E-03 Markov E=    -423.2299131     t=   853269.0
Qu     213082 E=     -420.1879740087 steps=  514 RMS= 0.67971E-03 Markov E=    -423.2299131     t=   853270.8
Qu     213083 E=     -421.5435908235 steps=  411 RMS= 0.89870E-03 Markov E=    -423.2299131     t=   853272.0
Qu     213084 E=     -410.0399645218 steps=  414 RMS= 0.81166E-03 Markov E=    -421.5435908     t=   853273.3
Qu     213085 E=     -420.6183436887 steps=  463 RMS= 0.95782E-03 Markov E=    -421.5435908     t=   853274.8
Qu     213086 E=     -407.8695589150 steps=  411 RMS= 0.99476E-03 Markov E=    -421.5435908     t=   853276.1
Qu     213087 E=     -410.8332502988 steps=  540 RMS= 0.96858E-03 Markov E=    -421.5435908     t=   853278.0
Qu     213088 E=     -419.0162030386 steps=  361 RMS= 0.97047E-03 Markov E=    -421.5435908     t=   853279.0
Qu     213089 E=     -416.9835814931 steps=  684 RMS= 0.88751E-03 Markov E=    -421.5435908     t=   853281.7
Qu     213090 E=     -421.5435332777 steps=  328 RMS= 0.90633E-03 Markov E=    -421.5435908     t=   853282.6
Qu     213091 E=     -405.6492450167 steps=  744 RMS= 0.78022E-03 Markov E=    -421.5435333     t=   853285.7
Qu     213092 E=     -414.3354481631 steps=  435 RMS= 0.86508E-03 Markov E=    -421.5435333     t=   853287.0
Qu     213093 E=     -420.0730638953 steps=  419 RMS= 0.96078E-03 Markov E=    -421.5435333     t=   853288.3
Qu     213094 E=     -423.2299258158 steps=  498 RMS= 0.55005E-03 Markov E=    -421.5435333     t=   853290.1
Qu     213095 E=     -423.2299026366 steps=  407 RMS= 0.90180E-03 Markov E=    -423.2299258     t=   853291.3
Qu     213096 E=     -405.8379298995 steps=  424 RMS= 0.97041E-03 Markov E=    -423.2299026     t=   853292.6
Qu     213097 E=     -417.5896936731 steps=  707 RMS= 0.96792E-03 Markov E=    -423.2299026     t=   853295.4
Qu     213098 E=     -415.9236546093 steps=  465 RMS= 0.95340E-03 Markov E=    -423.2299026     t=   853297.0
Qu     213099 E=     -410.8332386478 steps=  448 RMS= 0.86278E-03 Markov E=    -423.2299026     t=   853298.4
Qu     213100 E=     -423.2298796747 steps=  333 RMS= 0.93509E-03 Markov E=    -423.2299026     t=   853299.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     213101 E=     -409.8890708232 steps=  427 RMS= 0.78633E-03 Markov E=    -423.2298797     t=   853300.8
Qu     213102 E=     -423.2299249913 steps=  314 RMS= 0.91448E-03 Markov E=    -423.2298797     t=   853301.6
Qu     213103 E=     -416.7350128606 steps=  588 RMS= 0.82269E-03 Markov E=    -423.2299250     t=   853303.9
Qu     213104 E=     -399.5856657029 steps=  742 RMS= 0.72047E-03 Markov E=    -423.2299250     t=   853306.9
Qu     213105 E=     -419.8988658171 steps=  534 RMS= 0.96293E-03 Markov E=    -423.2299250     t=   853308.8
Qu     213106 E=     -420.3223666264 steps=  308 RMS= 0.99398E-03 Markov E=    -423.2299250     t=   853309.7
Qu     213107 E=     -419.8985699203 steps=  432 RMS= 0.66727E-03 Markov E=    -423.2299250     t=   853311.0
Qu     213108 E=     -422.0580687592 steps=  532 RMS= 0.92148E-03 Markov E=    -423.2299250     t=   853312.9
Qu     213109 E=     -413.4580662012 steps=  504 RMS= 0.86639E-03 Markov E=    -422.0580688     t=   853314.7
Qu     213110 E=     -420.1879736942 steps=  457 RMS= 0.97288E-03 Markov E=    -422.0580688     t=   853316.2
Qu     213111 E=     -418.3624600458 steps=  778 RMS= 0.91802E-03 Markov E=    -422.0580688     t=   853319.4
Qu     213112 E=     -417.9755033602 steps=  540 RMS= 0.83607E-03 Markov E=    -422.0580688     t=   853321.4
Qu     213113 E=     -418.3149111103 steps=  303 RMS= 0.98670E-03 Markov E=    -422.0580688     t=   853322.2
Qu     213114 E=     -399.8731382478 steps=  506 RMS= 0.97564E-03 Markov E=    -422.0580688     t=   853323.9
Qu     213115 E=     -408.4906898223 steps=  398 RMS= 0.86823E-03 Markov E=    -422.0580688     t=   853325.1
Qu     213116 E=     -420.1879719815 steps=  338 RMS= 0.88641E-03 Markov E=    -422.0580688     t=   853326.0
Qu     213117 E=     -412.5006236543 steps=  460 RMS= 0.86115E-03 Markov E=    -422.0580688     t=   853327.5
Qu     213118 E=     -412.5006239400 steps=  369 RMS= 0.91247E-03 Markov E=    -422.0580688     t=   853328.6
Qu     213119 E=     -410.5223069537 steps=  684 RMS= 0.84438E-03 Markov E=    -422.0580688     t=   853331.4
Qu     213120 E=     -414.6576755480 steps=  391 RMS= 0.90919E-03 Markov E=    -422.0580688     t=   853332.5
Qu     213121 E=     -417.9804530512 steps=  368 RMS= 0.77196E-03 Markov E=    -422.0580688     t=   853333.6
Qu     213122 E=     -408.5988899152 steps=  990 RMS= 0.70079E-03 Markov E=    -422.0580688     t=   853338.0
Qu     213123 E=     -402.5507476101 steps=  376 RMS= 0.93638E-03 Markov E=    -422.0580688     t=   853339.1
Qu     213124 E=     -412.3083485289 steps=  481 RMS= 0.81352E-03 Markov E=    -422.0580688     t=   853340.7
Qu     213125 E=     -407.6531232401 steps=  330 RMS= 0.82263E-03 Markov E=    -422.0580688     t=   853341.6
Qu     213126 E=     -422.0580463083 steps=  370 RMS= 0.89312E-03 Markov E=    -422.0580688     t=   853342.7
Qu     213127 E=     -413.5195734997 steps=  344 RMS= 0.87418E-03 Markov E=    -422.0580463     t=   853343.6
Qu     213128 E=     -417.9829313619 steps=  629 RMS= 0.88580E-03 Markov E=    -422.0580463     t=   853346.0
Qu     213129 E=     -422.0580655638 steps=  310 RMS= 0.78565E-03 Markov E=    -422.0580463     t=   853346.9
Qu     213130 E=     -402.2106986488 steps=  452 RMS= 0.78411E-03 Markov E=    -422.0580656     t=   853348.3
Qu     213131 E=     -407.9041412448 steps=  375 RMS= 0.96956E-03 Markov E=    -422.0580656     t=   853349.4
Qu     213132 E=     -412.1569468415 steps=  385 RMS= 0.91605E-03 Markov E=    -422.0580656     t=   853350.5
Qu     213133 E=     -402.9644848162 steps=  483 RMS= 0.97206E-03 Markov E=    -422.0580656     t=   853352.1
Qu     213134 E=     -423.0887242811 steps=  347 RMS= 0.74964E-03 Markov E=    -422.0580656     t=   853353.1
WARNING - Quench  213135  did not converge
Qu     213135 E=   400983.8807659080 steps=10000 RMS= 0.90527E-01 Markov E=    -423.0887243     t=   853406.9
Qu     213136 E=     -423.0887117612 steps=  282 RMS= 0.97537E-03 Markov E=    -423.0887243     t=   853407.7
Qu     213137 E=     -413.4284087249 steps=  331 RMS= 0.67183E-03 Markov E=    -423.0887118     t=   853408.6
Qu     213138 E=     -423.0887038882 steps=  278 RMS= 0.98977E-03 Markov E=    -423.0887118     t=   853409.3
Qu     213139 E=     -411.7331584304 steps=  631 RMS= 0.69313E-03 Markov E=    -423.0887039     t=   853411.7
Qu     213140 E=     -410.6757295700 steps=  457 RMS= 0.92831E-03 Markov E=    -423.0887039     t=   853413.2
Qu     213141 E=     -400.3828888719 steps=  764 RMS= 0.60973E-03 Markov E=    -423.0887039     t=   853416.3
Qu     213142 E=     -418.9315086207 steps=  344 RMS= 0.93352E-03 Markov E=    -423.0887039     t=   853417.3
Qu     213143 E=     -401.3576259652 steps=  658 RMS= 0.91973E-03 Markov E=    -423.0887039     t=   853419.9
Qu     213144 E=     -421.4488438280 steps=  358 RMS= 0.78711E-03 Markov E=    -423.0887039     t=   853421.0
Qu     213145 E=     -421.5769977358 steps=  303 RMS= 0.81891E-03 Markov E=    -423.0887039     t=   853421.8
Qu     213146 E=     -404.3569068823 steps=  584 RMS= 0.99113E-03 Markov E=    -423.0887039     t=   853424.0
Qu     213147 E=     -422.9832535104 steps=  278 RMS= 0.86601E-03 Markov E=    -423.0887039     t=   853424.7
Qu     213148 E=     -419.8988442782 steps=  309 RMS= 0.90126E-03 Markov E=    -422.9832535     t=   853425.6
Qu     213149 E=     -421.5769953277 steps=  388 RMS= 0.93416E-03 Markov E=    -422.9832535     t=   853426.7
Qu     213150 E=     -418.2876312835 steps=  380 RMS= 0.91100E-03 Markov E=    -422.9832535     t=   853427.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     213151 E=     -417.8809293774 steps=  359 RMS= 0.90212E-03 Markov E=    -422.9832535     t=   853428.9
Qu     213152 E=     -422.9832464657 steps=  267 RMS= 0.99959E-03 Markov E=    -422.9832535     t=   853429.6
Qu     213153 E=     -420.4882987104 steps=  347 RMS= 0.96502E-03 Markov E=    -422.9832465     t=   853430.6
Qu     213154 E=     -410.7332701453 steps=  326 RMS= 0.94432E-03 Markov E=    -422.9832465     t=   853431.5
Qu     213155 E=     -420.5619999455 steps=  443 RMS= 0.86389E-03 Markov E=    -422.9832465     t=   853432.9
Qu     213156 E=     -419.7230431451 steps=  294 RMS= 0.88474E-03 Markov E=    -422.9832465     t=   853433.7
Qu     213157 E=     -411.6185449035 steps=  506 RMS= 0.96707E-03 Markov E=    -422.9832465     t=   853435.5
Qu     213158 E=     -414.9146691975 steps=  422 RMS= 0.83524E-03 Markov E=    -422.9832465     t=   853436.8
Qu     213159 E=     -414.7321730738 steps=  331 RMS= 0.99873E-03 Markov E=    -422.9832465     t=   853437.7
Qu     213160 E=     -396.6505080420 steps=  589 RMS= 0.79335E-03 Markov E=    -422.9832465     t=   853439.9
Qu     213161 E=     -401.1517526958 steps=  493 RMS= 0.83125E-03 Markov E=    -422.9832465     t=   853441.5
Qu     213162 E=     -422.9832513316 steps=  292 RMS= 0.82476E-03 Markov E=    -422.9832465     t=   853442.3
Qu     213163 E=     -422.9832512422 steps=  306 RMS= 0.73709E-03 Markov E=    -422.9832513     t=   853443.1
Qu     213164 E=     -422.9832502761 steps=  331 RMS= 0.68315E-03 Markov E=    -422.9832512     t=   853444.1
Qu     213165 E=     -417.5897150951 steps=  334 RMS= 0.98983E-03 Markov E=    -422.9832503     t=   853445.0
Qu     213166 E=     -421.1548986142 steps=  358 RMS= 0.95060E-03 Markov E=    -422.9832503     t=   853446.0
Qu     213167 E=     -402.5103281062 steps=  490 RMS= 0.79977E-03 Markov E=    -422.9832503     t=   853447.6
Qu     213168 E=     -407.6793452889 steps=  463 RMS= 0.98983E-03 Markov E=    -422.9832503     t=   853449.1
Qu     213169 E=     -421.0176120191 steps=  294 RMS= 0.73019E-03 Markov E=    -422.9832503     t=   853449.9
Qu     213170 E=     -415.7557515404 steps=  358 RMS= 0.75550E-03 Markov E=    -422.9832503     t=   853450.9
Qu     213171 E=     -411.3060763148 steps=  479 RMS= 0.96109E-03 Markov E=    -422.9832503     t=   853452.5
Qu     213172 E=     -422.9832496353 steps=  307 RMS= 0.95394E-03 Markov E=    -422.9832503     t=   853453.3
Qu     213173 E=     -414.7322039334 steps=  329 RMS= 0.93096E-03 Markov E=    -422.9832496     t=   853454.3
Qu     213174 E=     -399.4222393550 steps=  656 RMS= 0.89693E-03 Markov E=    -422.9832496     t=   853456.8
Qu     213175 E=     -422.9832451595 steps=  298 RMS= 0.93251E-03 Markov E=    -422.9832496     t=   853457.6
Qu     213176 E=     -417.5402233670 steps=  606 RMS= 0.94024E-03 Markov E=    -422.9832452     t=   853459.9
Qu     213177 E=     -410.5624813449 steps=  372 RMS= 0.82182E-03 Markov E=    -422.9832452     t=   853461.0
Qu     213178 E=     -416.8753416330 steps=  352 RMS= 0.96072E-03 Markov E=    -422.9832452     t=   853461.9
Qu     213179 E=     -422.9832425180 steps=  296 RMS= 0.94615E-03 Markov E=    -422.9832452     t=   853462.7
Qu     213180 E=     -417.5402320106 steps=  418 RMS= 0.91715E-03 Markov E=    -422.9832425     t=   853464.0
Qu     213181 E=     -421.8417342253 steps=  406 RMS= 0.97016E-03 Markov E=    -422.9832425     t=   853465.3
Qu     213182 E=     -397.6654872990 steps=  612 RMS= 0.97732E-03 Markov E=    -421.8417342     t=   853467.6
Qu     213183 E=     -412.2338418590 steps=  315 RMS= 0.80305E-03 Markov E=    -421.8417342     t=   853468.4
Qu     213184 E=     -399.9442100180 steps=  508 RMS= 0.92166E-03 Markov E=    -421.8417342     t=   853470.2
Qu     213185 E=     -411.2114927031 steps=  377 RMS= 0.91707E-03 Markov E=    -421.8417342     t=   853471.3
Qu     213186 E=     -419.9983497601 steps=  328 RMS= 0.98199E-03 Markov E=    -421.8417342     t=   853472.2
Qu     213187 E=     -421.1246072435 steps=  433 RMS= 0.86456E-03 Markov E=    -419.9983498     t=   853473.5
Qu     213188 E=     -414.5191353752 steps=  313 RMS= 0.97320E-03 Markov E=    -421.1246072     t=   853474.4
Qu     213189 E=     -412.1569355760 steps=  490 RMS= 0.99005E-03 Markov E=    -421.1246072     t=   853476.1
Qu     213190 E=     -412.8259869644 steps=  441 RMS= 0.93342E-03 Markov E=    -421.1246072     t=   853477.5
Qu     213191 E=     -399.7136462452 steps=  571 RMS= 0.96496E-03 Markov E=    -421.1246072     t=   853479.6
Qu     213192 E=     -421.1245679824 steps=  255 RMS= 0.92727E-03 Markov E=    -421.1246072     t=   853480.2
Qu     213193 E=     -421.1245973272 steps=  399 RMS= 0.92702E-03 Markov E=    -421.1245680     t=   853481.5
Qu     213194 E=     -421.1182031811 steps=  337 RMS= 0.91739E-03 Markov E=    -421.1245973     t=   853482.4
Qu     213195 E=     -421.1182193723 steps=  300 RMS= 0.94368E-03 Markov E=    -421.1182032     t=   853483.2
Qu     213196 E=     -421.1182088336 steps=  315 RMS= 0.97933E-03 Markov E=    -421.1182194     t=   853484.1
Qu     213197 E=     -398.5526876506 steps=  501 RMS= 0.75305E-03 Markov E=    -421.1182088     t=   853485.8
Qu     213198 E=     -414.7685039009 steps=  319 RMS= 0.89815E-03 Markov E=    -421.1182088     t=   853486.6
Qu     213199 E=     -407.6531392177 steps=  490 RMS= 0.89757E-03 Markov E=    -421.1182088     t=   853488.3
Qu     213200 E=     -421.1182230677 steps=  284 RMS= 0.92625E-03 Markov E=    -421.1182088     t=   853489.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     213201 E=     -411.7827237634 steps=  344 RMS= 0.91330E-03 Markov E=    -421.1182231     t=   853490.1
Qu     213202 E=     -410.8332635480 steps=  435 RMS= 0.99218E-03 Markov E=    -421.1182231     t=   853491.5
Qu     213203 E=     -409.4923252584 steps=  369 RMS= 0.58720E-03 Markov E=    -421.1182231     t=   853492.5
Qu     213204 E=     -421.1182233727 steps=  284 RMS= 0.75177E-03 Markov E=    -421.1182231     t=   853493.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213205  did not converge
Qu     213205 E=   418307.8720314939 steps= 7060 RMS= 0.34965E-02 Markov E=    -421.1182234     t=   853531.8
Qu     213206 E=     -421.1181915543 steps=  260 RMS= 0.98403E-03 Markov E=    -421.1182234     t=   853532.4
Qu     213207 E=     -421.1182098916 steps=  259 RMS= 0.98158E-03 Markov E=    -421.1181916     t=   853533.1
Qu     213208 E=     -407.7247060427 steps=  358 RMS= 0.87076E-03 Markov E=    -421.1182099     t=   853534.1
Qu     213209 E=     -416.0195747217 steps=  391 RMS= 0.89346E-03 Markov E=    -421.1182099     t=   853535.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213210  did not converge
Qu     213210 E=   414820.5071227524 steps= 8651 RMS= 0.51949E-02 Markov E=    -421.1182099     t=   853582.4
Qu     213211 E=     -418.4660411195 steps=  408 RMS= 0.82922E-03 Markov E=    -421.1182099     t=   853583.7
Qu     213212 E=     -416.4636825000 steps=  339 RMS= 0.82738E-03 Markov E=    -421.1182099     t=   853584.6
Qu     213213 E=     -417.5751878040 steps=  325 RMS= 0.95899E-03 Markov E=    -421.1182099     t=   853585.5
Qu     213214 E=     -418.4660383932 steps=  431 RMS= 0.87325E-03 Markov E=    -421.1182099     t=   853586.9
Qu     213215 E=     -421.1182255104 steps=  283 RMS= 0.78687E-03 Markov E=    -421.1182099     t=   853587.6
Qu     213216 E=     -397.1457377838 steps=  626 RMS= 0.98111E-03 Markov E=    -421.1182255     t=   853590.0
Qu     213217 E=     -421.1181874878 steps=  269 RMS= 0.98081E-03 Markov E=    -421.1182255     t=   853590.7
Qu     213218 E=     -416.0465332893 steps=  436 RMS= 0.91996E-03 Markov E=    -421.1181875     t=   853592.1
Qu     213219 E=     -412.2891501384 steps=  395 RMS= 0.98943E-03 Markov E=    -421.1181875     t=   853593.3
Qu     213220 E=     -415.3941079890 steps=  361 RMS= 0.89133E-03 Markov E=    -421.1181875     t=   853594.3
Qu     213221 E=     -416.0196047493 steps=  389 RMS= 0.66710E-03 Markov E=    -421.1181875     t=   853595.5
Qu     213222 E=     -418.9398742538 steps=  356 RMS= 0.97187E-03 Markov E=    -421.1181875     t=   853596.5
Qu     213223 E=     -409.6316527335 steps=  402 RMS= 0.93841E-03 Markov E=    -418.9398743     t=   853597.8
Qu     213224 E=     -418.9398804185 steps=  335 RMS= 0.76166E-03 Markov E=    -418.9398743     t=   853598.7
Qu     213225 E=     -418.0059234508 steps=  307 RMS= 0.86331E-03 Markov E=    -418.9398804     t=   853599.5
Qu     213226 E=     -420.3223541209 steps=  296 RMS= 0.78231E-03 Markov E=    -418.0059235     t=   853600.3
Qu     213227 E=     -412.1569449788 steps=  402 RMS= 0.96097E-03 Markov E=    -420.3223541     t=   853601.5
Qu     213228 E=     -419.2371888365 steps=  313 RMS= 0.84607E-03 Markov E=    -420.3223541     t=   853602.3
Qu     213229 E=     -400.1994867728 steps=  468 RMS= 0.89326E-03 Markov E=    -419.2371888     t=   853603.9
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213230  did not converge
Qu     213230 E=  1004231.6527298410 steps= 4502 RMS= 0.17457E-01 Markov E=    -419.2371888     t=   853628.2
Qu     213231 E=     -412.1569435405 steps=  456 RMS= 0.85735E-03 Markov E=    -419.2371888     t=   853629.6
Qu     213232 E=     -417.3880682100 steps=  480 RMS= 0.99400E-03 Markov E=    -419.2371888     t=   853631.2
Qu     213233 E=     -416.8723626012 steps=  327 RMS= 0.68423E-03 Markov E=    -419.2371888     t=   853632.1
Qu     213234 E=     -409.5704889065 steps=  385 RMS= 0.98126E-03 Markov E=    -419.2371888     t=   853633.3
Qu     213235 E=     -421.9398958149 steps=  301 RMS= 0.91657E-03 Markov E=    -419.2371888     t=   853634.1
Qu     213236 E=     -406.0869329145 steps=  405 RMS= 0.95670E-03 Markov E=    -421.9398958     t=   853635.3
Qu     213237 E=     -419.4466258209 steps=  285 RMS= 0.99192E-03 Markov E=    -421.9398958     t=   853636.0
Qu     213238 E=     -404.6943559659 steps=  858 RMS= 0.69052E-03 Markov E=    -419.4466258     t=   853639.7
Qu     213239 E=     -405.7268420028 steps=  515 RMS= 0.93180E-03 Markov E=    -419.4466258     t=   853641.4
Qu     213240 E=     -423.2299128133 steps=  263 RMS= 0.84195E-03 Markov E=    -419.4466258     t=   853642.1
Qu     213241 E=     -399.6400338665 steps=  658 RMS= 0.64819E-03 Markov E=    -423.2299128     t=   853644.6
Qu     213242 E=     -423.2299237653 steps=  271 RMS= 0.84180E-03 Markov E=    -423.2299128     t=   853645.3
Qu     213243 E=     -416.7350228073 steps=  352 RMS= 0.96845E-03 Markov E=    -423.2299238     t=   853646.3
Qu     213244 E=     -422.0580595755 steps=  503 RMS= 0.98211E-03 Markov E=    -423.2299238     t=   853648.0
Qu     213245 E=     -423.2020640759 steps=  314 RMS= 0.92147E-03 Markov E=    -423.2299238     t=   853648.9
Qu     213246 E=     -423.2020539171 steps=  277 RMS= 0.95543E-03 Markov E=    -423.2020641     t=   853649.6
Qu     213247 E=     -413.6787573857 steps=  301 RMS= 0.89148E-03 Markov E=    -423.2020539     t=   853650.4
Qu     213248 E=     -414.5385930099 steps=  497 RMS= 0.87360E-03 Markov E=    -423.2020539     t=   853652.1
Qu     213249 E=     -410.2679241381 steps=  397 RMS= 0.92739E-03 Markov E=    -423.2020539     t=   853653.3
Qu     213250 E=     -420.1879688606 steps=  379 RMS= 0.91386E-03 Markov E=    -423.2020539     t=   853654.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     213251 E=     -422.3025086134 steps=  430 RMS= 0.99405E-03 Markov E=    -423.2020539     t=   853655.8
Qu     213252 E=     -420.7102710169 steps=  266 RMS= 0.95937E-03 Markov E=    -422.3025086     t=   853656.5
Qu     213253 E=     -420.7102713886 steps=  269 RMS= 0.87128E-03 Markov E=    -422.3025086     t=   853657.2
Qu     213254 E=     -406.1239377425 steps=  544 RMS= 0.86328E-03 Markov E=    -420.7102714     t=   853659.2
Qu     213255 E=     -416.5352239101 steps=  314 RMS= 0.73004E-03 Markov E=    -420.7102714     t=   853660.0
WARNING - Quench  213256  did not converge
Qu     213256 E=  1032238.9003290460 steps=10000 RMS= 0.31522     Markov E=    -420.7102714     t=   853715.2
Qu     213257 E=     -419.6280191971 steps=  320 RMS= 0.91928E-03 Markov E=    -420.7102714     t=   853716.1
Qu     213258 E=     -418.0059253533 steps=  418 RMS= 0.74187E-03 Markov E=    -419.6280192     t=   853717.4
Qu     213259 E=     -419.6280303119 steps=  241 RMS= 0.94994E-03 Markov E=    -419.6280192     t=   853718.0
Qu     213260 E=     -420.1879749747 steps=  402 RMS= 0.91071E-03 Markov E=    -419.6280303     t=   853719.2
Qu     213261 E=     -400.9937811893 steps=  460 RMS= 0.90316E-03 Markov E=    -420.1879750     t=   853720.6
Qu     213262 E=     -420.1879638919 steps=  293 RMS= 0.96444E-03 Markov E=    -420.1879750     t=   853721.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213263  did not converge
Qu     213263 E=   400960.5276100649 steps= 4261 RMS= 0.69606E-02 Markov E=    -420.1879639     t=   853744.5
Qu     213264 E=     -415.1183201779 steps=  536 RMS= 0.91151E-03 Markov E=    -420.1879639     t=   853746.4
Qu     213265 E=     -420.1879614181 steps=  279 RMS= 0.96245E-03 Markov E=    -420.1879639     t=   853747.1
Qu     213266 E=     -419.2410535541 steps=  285 RMS= 0.90635E-03 Markov E=    -420.1879614     t=   853747.9
Qu     213267 E=     -417.5649916753 steps=  356 RMS= 0.82054E-03 Markov E=    -419.2410536     t=   853748.9
Qu     213268 E=     -419.8104205534 steps=  255 RMS= 0.87961E-03 Markov E=    -419.2410536     t=   853749.5
Qu     213269 E=     -419.1083648078 steps=  298 RMS= 0.66704E-03 Markov E=    -419.8104206     t=   853750.3
Qu     213270 E=     -417.1439747077 steps=  365 RMS= 0.89794E-03 Markov E=    -419.1083648     t=   853751.4
Qu     213271 E=     -417.1439700805 steps=  306 RMS= 0.86985E-03 Markov E=    -417.1439747     t=   853752.2
Qu     213272 E=     -418.1130978547 steps=  336 RMS= 0.94141E-03 Markov E=    -417.1439701     t=   853753.1
Qu     213273 E=     -395.0455967340 steps=  610 RMS= 0.85992E-03 Markov E=    -418.1130979     t=   853755.4
Qu     213274 E=     -400.5267271922 steps=  425 RMS= 0.93187E-03 Markov E=    -418.1130979     t=   853756.7
Qu     213275 E=     -418.1130674117 steps=  305 RMS= 0.97133E-03 Markov E=    -418.1130979     t=   853757.5
Qu     213276 E=     -393.5889183267 steps=  520 RMS= 0.94869E-03 Markov E=    -418.1130674     t=   853759.3
Qu     213277 E=     -418.1130997509 steps=  308 RMS= 0.90793E-03 Markov E=    -418.1130674     t=   853760.2
Qu     213278 E=     -417.5508033811 steps=  656 RMS= 0.96504E-03 Markov E=    -418.1130998     t=   853762.7
Qu     213279 E=     -417.5507811982 steps=  366 RMS= 0.86679E-03 Markov E=    -417.5508034     t=   853763.8
Qu     213280 E=     -415.2803932794 steps=  384 RMS= 0.89593E-03 Markov E=    -417.5507812     t=   853764.9
Qu     213281 E=     -416.9270405727 steps=  431 RMS= 0.95729E-03 Markov E=    -417.5507812     t=   853766.3
Qu     213282 E=     -417.5507967579 steps=  386 RMS= 0.88821E-03 Markov E=    -417.5507812     t=   853767.4
Qu     213283 E=     -402.0279053412 steps=  650 RMS= 0.83831E-03 Markov E=    -417.5507968     t=   853769.8
Qu     213284 E=     -418.1130993063 steps=  421 RMS= 0.87613E-03 Markov E=    -417.5507968     t=   853771.1
Qu     213285 E=     -400.9479380348 steps=  539 RMS= 0.68051E-03 Markov E=    -418.1130993     t=   853773.0
Qu     213286 E=     -418.1130884820 steps=  305 RMS= 0.94913E-03 Markov E=    -418.1130993     t=   853773.8
Qu     213287 E=     -419.2410502578 steps=  308 RMS= 0.89159E-03 Markov E=    -418.1130885     t=   853774.7
Qu     213288 E=     -418.2469159953 steps=  344 RMS= 0.89912E-03 Markov E=    -419.2410503     t=   853775.6
Qu     213289 E=     -399.6890253441 steps=  457 RMS= 0.97537E-03 Markov E=    -419.2410503     t=   853777.1
Qu     213290 E=     -420.1879412895 steps=  334 RMS= 0.95692E-03 Markov E=    -419.2410503     t=   853778.0
Qu     213291 E=     -420.1879614961 steps=  358 RMS= 0.98792E-03 Markov E=    -420.1879413     t=   853779.1
Qu     213292 E=     -419.7438508326 steps=  340 RMS= 0.83051E-03 Markov E=    -420.1879615     t=   853780.0
Qu     213293 E=     -410.6241061644 steps=  320 RMS= 0.95814E-03 Markov E=    -419.7438508     t=   853780.9
Qu     213294 E=     -419.7438531155 steps=  313 RMS= 0.85339E-03 Markov E=    -419.7438508     t=   853781.7
Qu     213295 E=     -412.9760162472 steps=  469 RMS= 0.98843E-03 Markov E=    -419.7438531     t=   853783.3
Qu     213296 E=     -407.6181049004 steps=  406 RMS= 0.64989E-03 Markov E=    -419.7438531     t=   853784.5
Qu     213297 E=     -419.7438430048 steps=  264 RMS= 0.96664E-03 Markov E=    -419.7438531     t=   853785.2
Qu     213298 E=     -419.0828559674 steps=  305 RMS= 0.91292E-03 Markov E=    -419.7438430     t=   853786.0
Qu     213299 E=     -407.2056387257 steps=  509 RMS= 0.95628E-03 Markov E=    -419.0828560     t=   853787.8
Qu     213300 E=     -416.0678062643 steps=  313 RMS= 0.92399E-03 Markov E=    -419.0828560     t=   853788.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     213301 E=     -400.2920498374 steps=  429 RMS= 0.79256E-03 Markov E=    -419.0828560     t=   853790.0
Qu     213302 E=     -418.8198920173 steps=  414 RMS= 0.97381E-03 Markov E=    -419.0828560     t=   853791.3
Qu     213303 E=     -418.8198933686 steps=  417 RMS= 0.97475E-03 Markov E=    -418.8198920     t=   853792.6
Qu     213304 E=     -395.7420458139 steps=  402 RMS= 0.99995E-03 Markov E=    -418.8198934     t=   853793.7
Qu     213305 E=     -417.4911903510 steps=  337 RMS= 0.92300E-03 Markov E=    -418.8198934     t=   853794.7
Qu     213306 E=     -418.8199050587 steps=  468 RMS= 0.86996E-03 Markov E=    -417.4911904     t=   853796.3
Qu     213307 E=     -415.1027525331 steps=  428 RMS= 0.86613E-03 Markov E=    -418.8199051     t=   853797.6
Qu     213308 E=     -407.6146183564 steps=  495 RMS= 0.62808E-03 Markov E=    -418.8199051     t=   853799.3
Qu     213309 E=     -417.4814723272 steps=  454 RMS= 0.96010E-03 Markov E=    -418.8199051     t=   853800.7
Qu     213310 E=     -417.4911999360 steps=  445 RMS= 0.87154E-03 Markov E=    -418.8199051     t=   853802.1
Qu     213311 E=     -409.5143225093 steps=  530 RMS= 0.87873E-03 Markov E=    -417.4911999     t=   853804.0
Qu     213312 E=     -415.2657410226 steps=  473 RMS= 0.92236E-03 Markov E=    -417.4911999     t=   853805.6
Qu     213313 E=     -413.2973160585 steps=  393 RMS= 0.98118E-03 Markov E=    -417.4911999     t=   853806.7
Qu     213314 E=     -417.4912069851 steps=  488 RMS= 0.95885E-03 Markov E=    -417.4911999     t=   853808.4
Qu     213315 E=     -407.0503086368 steps=  403 RMS= 0.95750E-03 Markov E=    -417.4912070     t=   853809.6
Qu     213316 E=     -401.4496606953 steps=  481 RMS= 0.70873E-03 Markov E=    -417.4912070     t=   853811.2
Qu     213317 E=     -418.3705917741 steps=  335 RMS= 0.96306E-03 Markov E=    -417.4912070     t=   853812.1
Qu     213318 E=     -418.5899774088 steps=  351 RMS= 0.92299E-03 Markov E=    -418.3705918     t=   853813.1
Qu     213319 E=     -418.3705860547 steps=  281 RMS= 0.87150E-03 Markov E=    -418.5899774     t=   853813.9
Qu     213320 E=     -415.9270378438 steps=  470 RMS= 0.97706E-03 Markov E=    -418.3705861     t=   853815.4
Qu     213321 E=     -397.2919105981 steps=  624 RMS= 0.99553E-03 Markov E=    -418.3705861     t=   853817.8
Qu     213322 E=     -409.6437370892 steps=  410 RMS= 0.93883E-03 Markov E=    -418.3705861     t=   853819.1
Qu     213323 E=     -418.5899982934 steps=  367 RMS= 0.93744E-03 Markov E=    -418.3705861     t=   853820.2
Qu     213324 E=     -421.9398841860 steps=  316 RMS= 0.88085E-03 Markov E=    -418.5899983     t=   853821.0
Qu     213325 E=     -408.9986425653 steps=  339 RMS= 0.95964E-03 Markov E=    -421.9398842     t=   853822.0
Qu     213326 E=     -419.4466220962 steps=  325 RMS= 0.94534E-03 Markov E=    -421.9398842     t=   853822.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213327  did not converge
Qu     213327 E=   401889.7912277810 steps= 9045 RMS= 0.89946E-02 Markov E=    -421.9398842     t=   853872.6
Qu     213328 E=     -404.1042574014 steps=  428 RMS= 0.86816E-03 Markov E=    -421.9398842     t=   853873.9
Qu     213329 E=     -421.9398791529 steps=  290 RMS= 0.98353E-03 Markov E=    -421.9398842     t=   853874.7
Qu     213330 E=     -420.7102678519 steps=  305 RMS= 0.83024E-03 Markov E=    -421.9398792     t=   853875.5
Qu     213331 E=     -397.4169569421 steps=  537 RMS= 0.87901E-03 Markov E=    -420.7102679     t=   853877.3
Qu     213332 E=     -417.5546222225 steps=  426 RMS= 0.93016E-03 Markov E=    -420.7102679     t=   853878.7
Qu     213333 E=     -417.5546086208 steps=  325 RMS= 0.96145E-03 Markov E=    -417.5546222     t=   853879.5
Qu     213334 E=     -417.5546240899 steps=  348 RMS= 0.88140E-03 Markov E=    -417.5546086     t=   853880.5
Qu     213335 E=     -417.5546296246 steps=  368 RMS= 0.85483E-03 Markov E=    -417.5546241     t=   853881.6
Qu     213336 E=     -417.5546243321 steps=  403 RMS= 0.98085E-03 Markov E=    -417.5546296     t=   853882.8
Qu     213337 E=     -418.0967297650 steps=  408 RMS= 0.90062E-03 Markov E=    -417.5546243     t=   853884.1
Qu     213338 E=     -416.3291426442 steps=  383 RMS= 0.96383E-03 Markov E=    -418.0967298     t=   853885.2
Qu     213339 E=     -408.2346450529 steps=  487 RMS= 0.72590E-03 Markov E=    -416.3291426     t=   853886.8
Qu     213340 E=     -408.9702081316 steps=  440 RMS= 0.87687E-03 Markov E=    -416.3291426     t=   853888.2
Qu     213341 E=     -416.3291429847 steps=  373 RMS= 0.89585E-03 Markov E=    -416.3291426     t=   853889.2
Qu     213342 E=     -411.4754176897 steps=  479 RMS= 0.97918E-03 Markov E=    -416.3291430     t=   853890.8
Qu     213343 E=     -414.9833814376 steps=  680 RMS= 0.90008E-03 Markov E=    -416.3291430     t=   853893.5
Qu     213344 E=     -412.3795279228 steps=  482 RMS= 0.99677E-03 Markov E=    -414.9833814     t=   853895.1
Qu     213345 E=     -414.9809402432 steps=  366 RMS= 0.97580E-03 Markov E=    -412.3795279     t=   853896.1
Qu     213346 E=     -414.0636544308 steps=  748 RMS= 0.99950E-03 Markov E=    -414.9809402     t=   853899.1
Qu     213347 E=     -412.9760155944 steps=  707 RMS= 0.88088E-03 Markov E=    -414.0636544     t=   853901.9
Qu     213348 E=     -398.8699190761 steps=  632 RMS= 0.85704E-03 Markov E=    -414.0636544     t=   853904.3
Qu     213349 E=     -414.9809264804 steps=  352 RMS= 0.97164E-03 Markov E=    -414.0636544     t=   853905.3
Qu     213350 E=     -412.9530596947 steps=  429 RMS= 0.89861E-03 Markov E=    -414.9809265     t=   853906.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     213351 E=     -408.6256180998 steps=  353 RMS= 0.76900E-03 Markov E=    -414.9809265     t=   853907.8
Qu     213352 E=     -414.9809488257 steps=  403 RMS= 0.92704E-03 Markov E=    -414.9809265     t=   853909.1
Qu     213353 E=     -398.0091059614 steps=  881 RMS= 0.91276E-03 Markov E=    -414.9809488     t=   853912.8
Qu     213354 E=     -411.7442829996 steps=  625 RMS= 0.89453E-03 Markov E=    -414.9809488     t=   853915.2
Qu     213355 E=     -413.6418635225 steps=  636 RMS= 0.93495E-03 Markov E=    -414.9809488     t=   853917.6
Qu     213356 E=     -411.7913080578 steps=  348 RMS= 0.99400E-03 Markov E=    -413.6418635     t=   853918.6
Qu     213357 E=     -398.1234310555 steps=  581 RMS= 0.89936E-03 Markov E=    -411.7913081     t=   853920.7
Qu     213358 E=     -411.7913320608 steps=  412 RMS= 0.75130E-03 Markov E=    -411.7913081     t=   853922.0
Qu     213359 E=     -403.7619891095 steps=  448 RMS= 0.99069E-03 Markov E=    -411.7913321     t=   853923.4
Qu     213360 E=     -413.6441225763 steps=  444 RMS= 0.94789E-03 Markov E=    -411.7913321     t=   853924.8
Qu     213361 E=     -414.3991363032 steps=  650 RMS= 0.83547E-03 Markov E=    -413.6441226     t=   853927.3
Qu     213362 E=     -393.0663570119 steps=  538 RMS= 0.91139E-03 Markov E=    -414.3991363     t=   853929.2
Qu     213363 E=     -414.3173908938 steps=  387 RMS= 0.99103E-03 Markov E=    -414.3991363     t=   853930.3
Qu     213364 E=     -401.7908518682 steps=  491 RMS= 0.85249E-03 Markov E=    -414.3173909     t=   853932.0
Qu     213365 E=     -413.6441042352 steps=  363 RMS= 0.82607E-03 Markov E=    -414.3173909     t=   853933.0
Qu     213366 E=     -413.6441267144 steps=  344 RMS= 0.83679E-03 Markov E=    -413.6441042     t=   853934.0
Qu     213367 E=     -413.6441318612 steps=  459 RMS= 0.93522E-03 Markov E=    -413.6441267     t=   853935.5
Qu     213368 E=     -401.6250950626 steps=  460 RMS= 0.93801E-03 Markov E=    -413.6441319     t=   853937.0
Qu     213369 E=     -402.4503228133 steps=  532 RMS= 0.78095E-03 Markov E=    -413.6441319     t=   853938.8
Qu     213370 E=     -408.6722681716 steps=  429 RMS= 0.91541E-03 Markov E=    -413.6441319     t=   853940.2
Qu     213371 E=     -405.8541018197 steps=  709 RMS= 0.99509E-03 Markov E=    -408.6722682     t=   853943.1
Qu     213372 E=     -401.1415832988 steps=  589 RMS= 0.83352E-03 Markov E=    -408.6722682     t=   853945.2
Qu     213373 E=     -403.0333763081 steps=  337 RMS= 0.91172E-03 Markov E=    -408.6722682     t=   853946.2
Qu     213374 E=     -404.3037768390 steps=  655 RMS= 0.98444E-03 Markov E=    -408.6722682     t=   853948.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213375  did not converge
Qu     213375 E=   557940.8921926214 steps= 6332 RMS= 0.10482E-01 Markov E=    -408.6722682     t=   853982.5
Qu     213376 E=     -409.8737569893 steps=  364 RMS= 0.75261E-03 Markov E=    -408.6722682     t=   853983.6
Qu     213377 E=     -412.5070273509 steps=  435 RMS= 0.94428E-03 Markov E=    -409.8737570     t=   853985.0
Qu     213378 E=     -413.8475865679 steps=  383 RMS= 0.95351E-03 Markov E=    -412.5070274     t=   853986.1
Qu     213379 E=     -398.8905102327 steps=  472 RMS= 0.83368E-03 Markov E=    -413.8475866     t=   853987.6
Qu     213380 E=     -400.9712465936 steps=  784 RMS= 0.68041E-03 Markov E=    -413.8475866     t=   853990.8
Qu     213381 E=     -402.4935323673 steps=  432 RMS= 0.95015E-03 Markov E=    -413.8475866     t=   853992.1
Qu     213382 E=     -405.9798778576 steps=  404 RMS= 0.61513E-03 Markov E=    -413.8475866     t=   853993.3
Qu     213383 E=     -403.8442051955 steps=  522 RMS= 0.91096E-03 Markov E=    -413.8475866     t=   853995.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213384  did not converge
Qu     213384 E=   557866.1702073097 steps= 6287 RMS= 0.21707E-01 Markov E=    -413.8475866     t=   854029.1
Qu     213385 E=     -411.0857468230 steps=  393 RMS= 0.83298E-03 Markov E=    -413.8475866     t=   854030.3
Qu     213386 E=     -418.0967512944 steps=  436 RMS= 0.97982E-03 Markov E=    -413.8475866     t=   854031.7
Qu     213387 E=     -408.8328488962 steps=  606 RMS= 0.95791E-03 Markov E=    -418.0967513     t=   854033.9
Qu     213388 E=     -418.0967280469 steps=  415 RMS= 0.85245E-03 Markov E=    -418.0967513     t=   854035.2
Qu     213389 E=     -418.7889221018 steps=  348 RMS= 0.91141E-03 Markov E=    -418.0967280     t=   854036.2
Qu     213390 E=     2083.9895980987 steps=  468 RMS= 0.75007E-03 Markov E=    -418.7889221     t=   854037.7
Qu     213391 E=     -411.4460007778 steps=  815 RMS= 0.83124E-03 Markov E=    -418.7889221     t=   854041.1
Qu     213392 E=     2966.3932352174 steps=  766 RMS= 0.80896E-03 Markov E=    -418.7889221     t=   854044.3
Qu     213393 E=     -418.7889144127 steps=  301 RMS= 0.97871E-03 Markov E=    -418.7889221     t=   854045.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213394  did not converge
Qu     213394 E=   418558.9610098989 steps= 4114 RMS= 0.62484E-02 Markov E=    -418.7889144     t=   854067.5
Qu     213395 E=     -417.6784166359 steps=  602 RMS= 0.93821E-03 Markov E=    -418.7889144     t=   854069.7
Qu     213396 E=     -419.0296716238 steps=  500 RMS= 0.98255E-03 Markov E=    -418.7889144     t=   854071.4
Qu     213397 E=     -414.7632836097 steps=  409 RMS= 0.94855E-03 Markov E=    -419.0296716     t=   854072.7
Qu     213398 E=     -419.0297536778 steps=  686 RMS= 0.91055E-03 Markov E=    -419.0296716     t=   854075.4
Qu     213399 E=     -412.5248800277 steps=  736 RMS= 0.98822E-03 Markov E=    -419.0297537     t=   854078.3
Qu     213400 E=     -414.7632691169 steps=  418 RMS= 0.89849E-03 Markov E=    -419.0297537     t=   854079.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     213401 E=     -412.0682357965 steps=  452 RMS= 0.71364E-03 Markov E=    -419.0297537     t=   854081.1
Qu     213402 E=     -410.1913953669 steps=  474 RMS= 0.94277E-03 Markov E=    -419.0297537     t=   854082.6
Qu     213403 E=     -411.9998755303 steps=  579 RMS= 0.83709E-03 Markov E=    -419.0297537     t=   854084.8
Qu     213404 E=     -414.7632517131 steps=  412 RMS= 0.87752E-03 Markov E=    -419.0297537     t=   854086.0
Qu     213405 E=     -410.1914889954 steps=  520 RMS= 0.90882E-03 Markov E=    -419.0297537     t=   854087.8
Qu     213406 E=     -414.7632515969 steps=  455 RMS= 0.83945E-03 Markov E=    -419.0297537     t=   854089.3
Qu     213407 E=     -419.0296663195 steps=  332 RMS= 0.87210E-03 Markov E=    -419.0297537     t=   854090.2
Qu     213408 E=     -412.2868038512 steps=  492 RMS= 0.83964E-03 Markov E=    -419.0296663     t=   854091.9
Qu     213409 E=     -419.0296659386 steps=  431 RMS= 0.99646E-03 Markov E=    -419.0296663     t=   854093.3
Qu     213410 E=     -410.1915098612 steps=  461 RMS= 0.92279E-03 Markov E=    -419.0296659     t=   854094.8
Qu     213411 E=     -407.1710691785 steps=  919 RMS= 0.75669E-03 Markov E=    -419.0296659     t=   854098.6
Qu     213412 E=     -412.8193732451 steps=  420 RMS= 0.93665E-03 Markov E=    -419.0296659     t=   854099.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213413  did not converge
Qu     213413 E=   557933.1738458194 steps= 7912 RMS= 0.87817E-02 Markov E=    -419.0296659     t=   854143.7
Qu     213414 E=     -415.0055021171 steps=  352 RMS= 0.69877E-03 Markov E=    -419.0296659     t=   854144.7
Qu     213415 E=     -414.7632755409 steps=  425 RMS= 0.90477E-03 Markov E=    -419.0296659     t=   854146.0
Qu     213416 E=     -416.9477560891 steps=  528 RMS= 0.94735E-03 Markov E=    -419.0296659     t=   854148.0
Qu     213417 E=     -413.3211951802 steps=  340 RMS= 0.84286E-03 Markov E=    -416.9477561     t=   854148.9
Qu     213418 E=     -414.1027813084 steps=  500 RMS= 0.82723E-03 Markov E=    -416.9477561     t=   854150.6
Qu     213419 E=     -404.3063445673 steps=  614 RMS= 0.98317E-03 Markov E=    -414.1027813     t=   854152.9
Qu     213420 E=     -409.9556011029 steps=  719 RMS= 0.97323E-03 Markov E=    -414.1027813     t=   854155.8
Qu     213421 E=     -416.8765377984 steps=  341 RMS= 0.94648E-03 Markov E=    -414.1027813     t=   854156.7
Qu     213422 E=     -414.3305459519 steps=  366 RMS= 0.96637E-03 Markov E=    -416.8765378     t=   854157.7
Qu     213423 E=     -407.8122801308 steps=  595 RMS= 0.94473E-03 Markov E=    -416.8765378     t=   854159.9
Qu     213424 E=     -420.1766074293 steps=  567 RMS= 0.93773E-03 Markov E=    -416.8765378     t=   854162.0
Qu     213425 E=     2089.3443214735 steps=  693 RMS= 0.79703E-03 Markov E=    -420.1766074     t=   854164.7
Qu     213426 E=     -420.0892631616 steps=  270 RMS= 0.86180E-03 Markov E=    -420.1766074     t=   854165.4
Qu     213427 E=     -420.0892751045 steps=  281 RMS= 0.93103E-03 Markov E=    -420.0892632     t=   854166.2
Qu     213428 E=     -413.0147488788 steps=  741 RMS= 0.96385E-03 Markov E=    -420.0892751     t=   854169.1
Qu     213429 E=     -393.1477998907 steps=  761 RMS= 0.71284E-03 Markov E=    -420.0892751     t=   854172.2
Qu     213430 E=     -410.1425038390 steps=  514 RMS= 0.86199E-03 Markov E=    -420.0892751     t=   854174.1
Qu     213431 E=     -420.0892513153 steps=  240 RMS= 0.93573E-03 Markov E=    -420.0892751     t=   854174.7
Qu     213432 E=     -410.0318969373 steps=  429 RMS= 0.82150E-03 Markov E=    -420.0892513     t=   854176.0
Qu     213433 E=     -413.0143976990 steps=  402 RMS= 0.88568E-03 Markov E=    -420.0892513     t=   854177.2
Qu     213434 E=     -420.0892797792 steps=  320 RMS= 0.86009E-03 Markov E=    -420.0892513     t=   854178.1
Qu     213435 E=     -414.2524356934 steps=  620 RMS= 0.78665E-03 Markov E=    -420.0892798     t=   854180.4
Qu     213436 E=     -420.1766112701 steps=  330 RMS= 0.83212E-03 Markov E=    -420.0892798     t=   854181.3
Qu     213437 E=     -414.7695987960 steps=  370 RMS= 0.83824E-03 Markov E=    -420.1766113     t=   854182.4
Qu     213438 E=     -406.2072009543 steps=  404 RMS= 0.91747E-03 Markov E=    -420.1766113     t=   854183.6
Qu     213439 E=     -404.0166567559 steps=  401 RMS= 0.89233E-03 Markov E=    -420.1766113     t=   854184.8
Qu     213440 E=     -412.0029083474 steps=  447 RMS= 0.85504E-03 Markov E=    -420.1766113     t=   854186.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213441  did not converge
Qu     213441 E=  1067062.4570863580 steps= 8474 RMS= 0.31105E-01 Markov E=    -420.1766113     t=   854233.4
Qu     213442 E=     -412.8664088660 steps=  399 RMS= 0.77332E-03 Markov E=    -420.1766113     t=   854234.6
Qu     213443 E=     -415.8517554572 steps=  508 RMS= 0.94403E-03 Markov E=    -420.1766113     t=   854236.4
Qu     213444 E=     -388.8986840035 steps=  444 RMS= 0.95726E-03 Markov E=    -420.1766113     t=   854237.8
Qu     213445 E=     -391.2809265354 steps=  594 RMS= 0.89924E-03 Markov E=    -420.1766113     t=   854239.9
Qu     213446 E=     -416.0608796728 steps=  400 RMS= 0.85698E-03 Markov E=    -420.1766113     t=   854241.1
Qu     213447 E=     -418.8449585054 steps=  311 RMS= 0.83993E-03 Markov E=    -420.1766113     t=   854241.9
Qu     213448 E=     -389.4632715060 steps=  659 RMS= 0.77654E-03 Markov E=    -418.8449585     t=   854244.5
Qu     213449 E=     -412.2998362625 steps=  524 RMS= 0.93693E-03 Markov E=    -418.8449585     t=   854246.3
Qu     213450 E=     -418.8995595804 steps=  339 RMS= 0.95988E-03 Markov E=    -418.8449585     t=   854247.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     213451 E=     -416.0969267723 steps=  495 RMS= 0.86306E-03 Markov E=    -418.8995596     t=   854249.0
Qu     213452 E=     -415.6563397514 steps=  634 RMS= 0.95092E-03 Markov E=    -418.8995596     t=   854251.5
Qu     213453 E=     -406.3793311370 steps=  504 RMS= 0.80252E-03 Markov E=    -415.6563398     t=   854253.2
Qu     213454 E=     -391.5927500406 steps=  737 RMS= 0.88154E-03 Markov E=    -415.6563398     t=   854256.1
Qu     213455 E=     -415.6563161865 steps=  486 RMS= 0.95985E-03 Markov E=    -415.6563398     t=   854257.8
Qu     213456 E=     -410.6864485630 steps=  553 RMS= 0.93504E-03 Markov E=    -415.6563162     t=   854259.8
Qu     213457 E=     -394.7835879059 steps=  496 RMS= 0.87318E-03 Markov E=    -415.6563162     t=   854261.5
Qu     213458 E=     -415.6563279022 steps=  389 RMS= 0.87537E-03 Markov E=    -415.6563162     t=   854262.6
Qu     213459 E=     -415.6562870359 steps=  458 RMS= 0.92922E-03 Markov E=    -415.6563279     t=   854264.1
Qu     213460 E=     -391.0831529319 steps=  461 RMS= 0.89336E-03 Markov E=    -415.6562870     t=   854265.6
Qu     213461 E=     -408.7191528141 steps=  542 RMS= 0.94240E-03 Markov E=    -415.6562870     t=   854267.6
Qu     213462 E=     -415.6563275785 steps=  377 RMS= 0.80363E-03 Markov E=    -415.6562870     t=   854268.7
Qu     213463 E=     -415.6563359737 steps=  434 RMS= 0.77219E-03 Markov E=    -415.6563276     t=   854270.1
Qu     213464 E=     -415.6563353543 steps=  541 RMS= 0.96212E-03 Markov E=    -415.6563360     t=   854272.1
Qu     213465 E=     2089.7993441584 steps=  713 RMS= 0.83776E-03 Markov E=    -415.6563354     t=   854274.9
Qu     213466 E=     -411.6589599011 steps=  356 RMS= 0.98426E-03 Markov E=    -415.6563354     t=   854276.0
Qu     213467 E=     -409.2158806454 steps=  739 RMS= 0.84520E-03 Markov E=    -411.6589599     t=   854279.0
Qu     213468 E=     -415.6563232085 steps=  329 RMS= 0.92287E-03 Markov E=    -411.6589599     t=   854279.9
Qu     213469 E=     -415.6563020429 steps=  346 RMS= 0.57536E-03 Markov E=    -415.6563232     t=   854280.9
Qu     213470 E=     -415.6562993130 steps=  551 RMS= 0.93209E-03 Markov E=    -415.6563020     t=   854283.0
Qu     213471 E=     -415.6563078563 steps=  337 RMS= 0.93575E-03 Markov E=    -415.6562993     t=   854283.9
Qu     213472 E=     -415.6563234925 steps=  434 RMS= 0.96887E-03 Markov E=    -415.6563079     t=   854285.3
Qu     213473 E=     -415.6563028961 steps=  289 RMS= 0.85343E-03 Markov E=    -415.6563235     t=   854286.0
Qu     213474 E=     -417.1961793046 steps=  386 RMS= 0.84418E-03 Markov E=    -415.6563029     t=   854287.2
Qu     213475 E=     -410.0766208518 steps=  630 RMS= 0.93018E-03 Markov E=    -417.1961793     t=   854289.6
Qu     213476 E=     -415.6563189180 steps=  387 RMS= 0.90903E-03 Markov E=    -417.1961793     t=   854290.7
Qu     213477 E=     -415.6562816314 steps=  349 RMS= 0.91961E-03 Markov E=    -417.1961793     t=   854291.7
Qu     213478 E=     -417.1961881654 steps=  410 RMS= 0.87241E-03 Markov E=    -417.1961793     t=   854293.0
Qu     213479 E=     -399.2840613336 steps=  866 RMS= 0.99886E-03 Markov E=    -417.1961882     t=   854296.5
Qu     213480 E=     -420.5037616822 steps=  501 RMS= 0.84379E-03 Markov E=    -417.1961882     t=   854298.2
Qu     213481 E=     2087.2383057624 steps=  736 RMS= 0.89520E-03 Markov E=    -420.5037617     t=   854301.2
Qu     213482 E=     -419.9861654608 steps=  390 RMS= 0.55399E-03 Markov E=    -420.5037617     t=   854302.3
Qu     213483 E=     -412.3128492754 steps=  488 RMS= 0.95804E-03 Markov E=    -419.9861655     t=   854304.0
Qu     213484 E=     -412.3128708539 steps=  410 RMS= 0.97331E-03 Markov E=    -419.9861655     t=   854305.2
Qu     213485 E=     -412.3128657531 steps=  428 RMS= 0.97576E-03 Markov E=    -419.9861655     t=   854306.5
Qu     213486 E=     -395.3899951867 steps=  843 RMS= 0.94814E-03 Markov E=    -419.9861655     t=   854310.1
Qu     213487 E=     -407.6401029380 steps=  713 RMS= 0.83004E-03 Markov E=    -419.9861655     t=   854313.0
Qu     213488 E=     -419.9861644459 steps=  411 RMS= 0.80177E-03 Markov E=    -419.9861655     t=   854314.3
Qu     213489 E=     -410.5494229796 steps=  557 RMS= 0.89033E-03 Markov E=    -419.9861644     t=   854316.2
Qu     213490 E=     -407.3852252112 steps=  614 RMS= 0.83610E-03 Markov E=    -419.9861644     t=   854318.5
Qu     213491 E=     -410.4865306147 steps=  513 RMS= 0.89370E-03 Markov E=    -419.9861644     t=   854320.3
Qu     213492 E=     -416.8078104218 steps=  374 RMS= 0.71930E-03 Markov E=    -419.9861644     t=   854321.4
Qu     213493 E=     -414.3070024666 steps=  367 RMS= 0.98068E-03 Markov E=    -419.9861644     t=   854322.5
Qu     213494 E=     -416.8077742068 steps=  323 RMS= 0.93694E-03 Markov E=    -419.9861644     t=   854323.4
Qu     213495 E=     -400.7734678333 steps=  546 RMS= 0.80941E-03 Markov E=    -419.9861644     t=   854325.3
Qu     213496 E=     -419.9861570580 steps=  278 RMS= 0.87380E-03 Markov E=    -419.9861644     t=   854326.1
Qu     213497 E=     -416.8078067443 steps=  364 RMS= 0.88307E-03 Markov E=    -419.9861571     t=   854327.1
Qu     213498 E=     -409.6098935841 steps=  473 RMS= 0.91525E-03 Markov E=    -419.9861571     t=   854328.8
Qu     213499 E=     -419.9861672180 steps=  360 RMS= 0.96646E-03 Markov E=    -419.9861571     t=   854329.8
Qu     213500 E=     4122.4589060246 steps=  798 RMS= 0.78815E-03 Markov E=    -419.9861672     t=   854333.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     213501 E=     -407.3852712380 steps=  754 RMS= 0.77552E-03 Markov E=    -419.9861672     t=   854336.3
Qu     213502 E=     -416.8077953736 steps=  324 RMS= 0.89470E-03 Markov E=    -419.9861672     t=   854337.2
Qu     213503 E=     -412.6766054301 steps=  583 RMS= 0.96602E-03 Markov E=    -419.9861672     t=   854339.4
Qu     213504 E=     -408.4108687777 steps=  425 RMS= 0.98266E-03 Markov E=    -419.9861672     t=   854340.7
Qu     213505 E=     -407.3853124692 steps=  661 RMS= 0.90558E-03 Markov E=    -419.9861672     t=   854343.3
Qu     213506 E=     -419.9861682299 steps=  349 RMS= 0.80950E-03 Markov E=    -419.9861672     t=   854344.3
Qu     213507 E=     -419.9861502316 steps=  354 RMS= 0.97468E-03 Markov E=    -419.9861682     t=   854345.3
Qu     213508 E=     -416.8078044811 steps=  388 RMS= 0.97719E-03 Markov E=    -419.9861502     t=   854346.5
Qu     213509 E=     -405.2812079144 steps=  799 RMS= 0.44927E-03 Markov E=    -416.8078045     t=   854349.8
Qu     213510 E=     -399.5812306455 steps=  625 RMS= 0.91273E-03 Markov E=    -416.8078045     t=   854352.2
Qu     213511 E=     -399.3716294512 steps=  437 RMS= 0.87535E-03 Markov E=    -416.8078045     t=   854353.6
Qu     213512 E=     -405.2717814204 steps=  665 RMS= 0.98063E-03 Markov E=    -416.8078045     t=   854356.1
Qu     213513 E=     -416.8116876876 steps=  581 RMS= 0.92578E-03 Markov E=    -416.8078045     t=   854358.3
Qu     213514 E=     -399.7086571270 steps=  551 RMS= 0.90393E-03 Markov E=    -416.8116877     t=   854360.3
Qu     213515 E=     -416.8077987278 steps=  439 RMS= 0.88553E-03 Markov E=    -416.8116877     t=   854361.7
Qu     213516 E=     -420.5037313913 steps=  415 RMS= 0.91545E-03 Markov E=    -416.8077987     t=   854363.0
Qu     213517 E=     3294.0235960868 steps=  914 RMS= 0.93585E-03 Markov E=    -420.5037314     t=   854366.9
Qu     213518 E=     -396.1104508958 steps=  641 RMS= 0.68615E-03 Markov E=    -420.5037314     t=   854369.4
Qu     213519 E=     -416.8077990984 steps=  338 RMS= 0.96819E-03 Markov E=    -420.5037314     t=   854370.3
Qu     213520 E=     -383.1617057606 steps=  874 RMS= 0.78446E-03 Markov E=    -420.5037314     t=   854374.2
Qu     213521 E=     -420.5037193436 steps=  567 RMS= 0.96008E-03 Markov E=    -420.5037314     t=   854376.3
Qu     213522 E=     -416.8078042192 steps=  401 RMS= 0.98774E-03 Markov E=    -420.5037193     t=   854377.5
Qu     213523 E=     -399.9216795109 steps=  716 RMS= 0.70828E-03 Markov E=    -420.5037193     t=   854380.3
Qu     213524 E=     -420.5037290667 steps=  347 RMS= 0.90298E-03 Markov E=    -420.5037193     t=   854381.3
Qu     213525 E=     -415.7389483885 steps=  565 RMS= 0.88772E-03 Markov E=    -420.5037291     t=   854383.4
Qu     213526 E=     -420.5037181066 steps=  333 RMS= 0.89504E-03 Markov E=    -420.5037291     t=   854384.3
Qu     213527 E=     3298.8482433186 steps=  723 RMS= 0.78095E-03 Markov E=    -420.5037181     t=   854387.3
Qu     213528 E=     -418.2965904512 steps=  772 RMS= 0.96676E-03 Markov E=    -420.5037181     t=   854390.5
Qu     213529 E=     -420.5037213994 steps=  447 RMS= 0.87440E-03 Markov E=    -420.5037181     t=   854392.0
Qu     213530 E=     -417.3099262864 steps=  408 RMS= 0.88405E-03 Markov E=    -420.5037214     t=   854393.2
Qu     213531 E=     -391.7499949574 steps=  654 RMS= 0.71436E-03 Markov E=    -420.5037214     t=   854395.8
Qu     213532 E=     -407.5296544865 steps=  830 RMS= 0.86206E-03 Markov E=    -420.5037214     t=   854399.3
Qu     213533 E=     -412.8568829420 steps=  442 RMS= 0.94815E-03 Markov E=    -420.5037214     t=   854400.7
Qu     213534 E=     -415.7247441670 steps=  442 RMS= 0.92511E-03 Markov E=    -420.5037214     t=   854402.1
Qu     213535 E=     -410.5549142391 steps=  748 RMS= 0.73436E-03 Markov E=    -420.5037214     t=   854405.1
Qu     213536 E=     -420.5070948863 steps=  772 RMS= 0.80506E-03 Markov E=    -420.5037214     t=   854408.2
Qu     213537 E=     -416.8078572575 steps=  480 RMS= 0.94307E-03 Markov E=    -420.5070949     t=   854409.8
Qu     213538 E=     -395.8824735600 steps=  565 RMS= 0.88083E-03 Markov E=    -420.5070949     t=   854411.9
Qu     213539 E=     -413.2527237780 steps=  597 RMS= 0.94186E-03 Markov E=    -420.5070949     t=   854414.1
Qu     213540 E=     -409.7328399619 steps=  425 RMS= 0.79627E-03 Markov E=    -420.5070949     t=   854415.4
Qu     213541 E=     -417.5137645679 steps=  434 RMS= 0.86343E-03 Markov E=    -420.5070949     t=   854416.8
Qu     213542 E=     -416.8078018447 steps=  437 RMS= 0.83475E-03 Markov E=    -420.5070949     t=   854418.2
Qu     213543 E=     -406.7049532356 steps=  587 RMS= 0.96354E-03 Markov E=    -420.5070949     t=   854420.4
Qu     213544 E=     -410.5467580782 steps=  839 RMS= 0.71270E-03 Markov E=    -420.5070949     t=   854423.9
Qu     213545 E=     -411.3399723004 steps=  482 RMS= 0.92578E-03 Markov E=    -420.5070949     t=   854425.5
Qu     213546 E=     -420.5037387333 steps=  416 RMS= 0.94300E-03 Markov E=    -420.5070949     t=   854426.8
Qu     213547 E=     -419.9861742377 steps=  488 RMS= 0.93492E-03 Markov E=    -420.5037387     t=   854428.4
Qu     213548 E=     -405.1637730645 steps=  395 RMS= 0.87728E-03 Markov E=    -419.9861742     t=   854429.6
Qu     213549 E=     -419.9861417694 steps=  362 RMS= 0.89103E-03 Markov E=    -419.9861742     t=   854430.7
Qu     213550 E=     -410.4788652052 steps=  406 RMS= 0.88257E-03 Markov E=    -419.9861418     t=   854431.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     213551 E=     -412.3370116127 steps=  684 RMS= 0.97914E-03 Markov E=    -419.9861418     t=   854434.5
Qu     213552 E=     -417.9240585955 steps=  325 RMS= 0.97102E-03 Markov E=    -419.9861418     t=   854435.4
Qu     213553 E=     -416.8078080857 steps=  346 RMS= 0.99522E-03 Markov E=    -419.9861418     t=   854436.4
Qu     213554 E=     -399.6771355477 steps=  669 RMS= 0.98673E-03 Markov E=    -419.9861418     t=   854439.0
Qu     213555 E=     -399.0217484055 steps=  724 RMS= 0.95448E-03 Markov E=    -419.9861418     t=   854441.8
Qu     213556 E=     -410.4788710430 steps=  492 RMS= 0.93402E-03 Markov E=    -419.9861418     t=   854443.4
Qu     213557 E=     -419.9861695099 steps=  390 RMS= 0.91610E-03 Markov E=    -419.9861418     t=   854444.6
Qu     213558 E=     -390.9025756350 steps=  524 RMS= 0.92165E-03 Markov E=    -419.9861695     t=   854446.4
Qu     213559 E=     -412.3128717119 steps=  490 RMS= 0.86780E-03 Markov E=    -419.9861695     t=   854448.0
Qu     213560 E=     -409.7251288220 steps=  453 RMS= 0.99061E-03 Markov E=    -419.9861695     t=   854449.5
Qu     213561 E=     -418.1076324966 steps=  371 RMS= 0.99786E-03 Markov E=    -419.9861695     t=   854450.6
Qu     213562 E=     -419.9861653648 steps=  319 RMS= 0.82521E-03 Markov E=    -419.9861695     t=   854451.5
Qu     213563 E=     -410.6278798457 steps=  384 RMS= 0.94305E-03 Markov E=    -419.9861654     t=   854452.6
Qu     213564 E=     -419.9861410418 steps=  291 RMS= 0.87872E-03 Markov E=    -419.9861654     t=   854453.4
Qu     213565 E=     -407.4017206241 steps=  871 RMS= 0.82906E-03 Markov E=    -419.9861410     t=   854457.1
Qu     213566 E=     -419.9861526944 steps=  330 RMS= 0.88086E-03 Markov E=    -419.9861410     t=   854458.0
Qu     213567 E=     -412.3128681538 steps=  440 RMS= 0.98313E-03 Markov E=    -419.9861527     t=   854459.4
Qu     213568 E=     -419.9861418299 steps=  361 RMS= 0.92718E-03 Markov E=    -419.9861527     t=   854460.5
Qu     213569 E=     -419.9861516189 steps=  329 RMS= 0.98225E-03 Markov E=    -419.9861418     t=   854461.4
Qu     213570 E=     -408.5622928742 steps=  510 RMS= 0.76703E-03 Markov E=    -419.9861516     t=   854463.2
Qu     213571 E=     -398.5857902600 steps=  729 RMS= 0.85845E-03 Markov E=    -419.9861516     t=   854466.2
Qu     213572 E=     -412.3128482255 steps=  368 RMS= 0.99871E-03 Markov E=    -419.9861516     t=   854467.2
Qu     213573 E=     -416.8078121562 steps=  367 RMS= 0.83128E-03 Markov E=    -419.9861516     t=   854468.3
Qu     213574 E=     -419.9861509326 steps=  412 RMS= 0.94806E-03 Markov E=    -419.9861516     t=   854469.6
Qu     213575 E=     -392.3383082198 steps=  905 RMS= 0.98999E-03 Markov E=    -419.9861509     t=   854473.3
Qu     213576 E=     -412.3127999250 steps=  412 RMS= 0.95424E-03 Markov E=    -419.9861509     t=   854474.6
Qu     213577 E=     -414.3070186068 steps=  758 RMS= 0.94063E-03 Markov E=    -419.9861509     t=   854477.7
Qu     213578 E=     -416.8078053162 steps=  429 RMS= 0.98887E-03 Markov E=    -419.9861509     t=   854479.0
Qu     213579 E=     -400.0502052600 steps=  911 RMS= 0.91483E-03 Markov E=    -419.9861509     t=   854482.9
Qu     213580 E=     -410.7448173331 steps=  430 RMS= 0.93101E-03 Markov E=    -419.9861509     t=   854484.3
Qu     213581 E=     -410.6278965018 steps=  360 RMS= 0.91857E-03 Markov E=    -419.9861509     t=   854485.3
Qu     213582 E=     -396.0596641257 steps=  663 RMS= 0.98996E-03 Markov E=    -419.9861509     t=   854487.8
Qu     213583 E=     -411.9783168020 steps=  849 RMS= 0.90764E-03 Markov E=    -419.9861509     t=   854491.4
Qu     213584 E=     -419.9861624083 steps=  263 RMS= 0.90983E-03 Markov E=    -419.9861509     t=   854492.0
Qu     213585 E=     -419.9861494508 steps=  316 RMS= 0.97352E-03 Markov E=    -419.9861624     t=   854492.9
Qu     213586 E=     -420.3549199140 steps=  357 RMS= 0.87716E-03 Markov E=    -419.9861495     t=   854493.9
Qu     213587 E=     -412.7883257203 steps=  413 RMS= 0.91508E-03 Markov E=    -420.3549199     t=   854495.2
Qu     213588 E=     -412.7883552951 steps=  417 RMS= 0.89825E-03 Markov E=    -420.3549199     t=   854496.4
Qu     213589 E=     -416.2068214829 steps=  457 RMS= 0.76981E-03 Markov E=    -420.3549199     t=   854497.9
Qu     213590 E=     -412.7883460129 steps=  482 RMS= 0.90881E-03 Markov E=    -420.3549199     t=   854499.5
Qu     213591 E=     -412.8086587354 steps=  491 RMS= 0.98484E-03 Markov E=    -420.3549199     t=   854501.2
Qu     213592 E=     -412.7883549178 steps=  508 RMS= 0.83502E-03 Markov E=    -420.3549199     t=   854503.0
Qu     213593 E=     -410.9111385631 steps=  311 RMS= 0.78741E-03 Markov E=    -420.3549199     t=   854503.8
Qu     213594 E=     -407.8904455477 steps=  811 RMS= 0.88085E-03 Markov E=    -420.3549199     t=   854507.2
Qu     213595 E=     -392.3755274498 steps=  656 RMS= 0.98568E-03 Markov E=    -420.3549199     t=   854509.8
Qu     213596 E=     -401.2741262796 steps=  568 RMS= 0.99709E-03 Markov E=    -420.3549199     t=   854511.8
Qu     213597 E=     -420.3549202728 steps=  434 RMS= 0.88078E-03 Markov E=    -420.3549199     t=   854513.2
Qu     213598 E=     -420.8805282164 steps=  362 RMS= 0.72156E-03 Markov E=    -420.3549203     t=   854514.2
WARNING - Quench  213599  did not converge
Qu     213599 E=   923883.5966877709 steps=10000 RMS=  2.7578     Markov E=    -420.8805282     t=   854568.4
Qu     213600 E=     -407.1682388421 steps=  503 RMS= 0.93089E-03 Markov E=    -420.8805282     t=   854570.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     213601 E=     -416.1890239612 steps=  582 RMS= 0.91308E-03 Markov E=    -420.8805282     t=   854572.3
Qu     213602 E=     -417.2616703310 steps=  423 RMS= 0.87775E-03 Markov E=    -420.8805282     t=   854573.6
Qu     213603 E=     -420.8805227444 steps=  634 RMS= 0.96850E-03 Markov E=    -420.8805282     t=   854576.0
Qu     213604 E=     -420.8804883068 steps=  274 RMS= 0.99520E-03 Markov E=    -420.8805227     t=   854576.7
Qu     213605 E=     -410.5044128358 steps=  417 RMS= 0.91076E-03 Markov E=    -420.8804883     t=   854578.0
Qu     213606 E=     -404.8590552018 steps=  657 RMS= 0.79923E-03 Markov E=    -420.8804883     t=   854580.5
Qu     213607 E=     -398.9484443465 steps=  644 RMS= 0.87735E-03 Markov E=    -420.8804883     t=   854583.0
Qu     213608 E=     -417.2616743397 steps=  418 RMS= 0.89112E-03 Markov E=    -420.8804883     t=   854584.3
Qu     213609 E=     -398.1870811982 steps=  726 RMS= 0.85022E-03 Markov E=    -420.8804883     t=   854587.2
Qu     213610 E=     -417.0752171385 steps=  662 RMS= 0.79819E-03 Markov E=    -420.8804883     t=   854589.8
Qu     213611 E=     -385.8361813337 steps=  763 RMS= 0.97811E-03 Markov E=    -417.0752171     t=   854592.9
Qu     213612 E=     -420.8805322067 steps=  340 RMS= 0.68865E-03 Markov E=    -417.0752171     t=   854593.8
Qu     213613 E=     -417.2616557600 steps=  458 RMS= 0.96582E-03 Markov E=    -420.8805322     t=   854595.3
Qu     213614 E=     -420.8805260000 steps=  414 RMS= 0.97682E-03 Markov E=    -420.8805322     t=   854596.6
Qu     213615 E=     -410.9829792645 steps=  460 RMS= 0.97211E-03 Markov E=    -420.8805260     t=   854598.1
Qu     213616 E=     -393.2812484799 steps=  815 RMS= 0.86564E-03 Markov E=    -420.8805260     t=   854601.4
Qu     213617 E=     -420.8805122488 steps=  381 RMS= 0.89671E-03 Markov E=    -420.8805260     t=   854602.6
Qu     213618 E=     -420.8805266815 steps=  488 RMS= 0.97250E-03 Markov E=    -420.8805122     t=   854604.2
Qu     213619 E=     -399.8428820465 steps=  427 RMS= 0.76688E-03 Markov E=    -420.8805267     t=   854605.5
Qu     213620 E=     -420.8805098386 steps=  379 RMS= 0.94977E-03 Markov E=    -420.8805267     t=   854606.6
Qu     213621 E=     -417.9076333131 steps=  446 RMS= 0.93418E-03 Markov E=    -420.8805098     t=   854608.1
Qu     213622 E=     -398.7211945494 steps=  765 RMS= 0.93948E-03 Markov E=    -420.8805098     t=   854611.2
Qu     213623 E=     -410.9949450399 steps=  411 RMS= 0.98947E-03 Markov E=    -420.8805098     t=   854612.4
Qu     213624 E=     -420.8805233409 steps=  349 RMS= 0.80329E-03 Markov E=    -420.8805098     t=   854613.4
Qu     213625 E=     -410.9830017944 steps=  440 RMS= 0.98063E-03 Markov E=    -420.8805233     t=   854614.8
Qu     213626 E=     -409.4873917081 steps=  711 RMS= 0.57832E-03 Markov E=    -420.8805233     t=   854617.7
Qu     213627 E=     -420.8805358355 steps=  363 RMS= 0.91025E-03 Markov E=    -420.8805233     t=   854618.7
Qu     213628 E=     -402.2131540147 steps=  494 RMS= 0.98119E-03 Markov E=    -420.8805358     t=   854620.4
Qu     213629 E=     -417.2616667136 steps=  382 RMS= 0.70511E-03 Markov E=    -420.8805358     t=   854621.5
Qu     213630 E=     -417.3276972756 steps=  608 RMS= 0.99507E-03 Markov E=    -417.2616667     t=   854623.8
Qu     213631 E=     -417.2616771044 steps=  501 RMS= 0.68010E-03 Markov E=    -417.3276973     t=   854625.5
Qu     213632 E=     -417.2616562028 steps=  353 RMS= 0.83253E-03 Markov E=    -417.2616771     t=   854626.5
Qu     213633 E=     -417.2616660773 steps=  775 RMS= 0.81864E-03 Markov E=    -417.2616562     t=   854629.7
Qu     213634 E=     -417.2616207887 steps=  300 RMS= 0.94584E-03 Markov E=    -417.2616661     t=   854630.5
Qu     213635 E=     -417.2616774050 steps=  472 RMS= 0.91243E-03 Markov E=    -417.2616208     t=   854632.1
Qu     213636 E=     -417.2616584377 steps=  407 RMS= 0.98124E-03 Markov E=    -417.2616774     t=   854633.3
Qu     213637 E=     -420.8805197735 steps=  345 RMS= 0.99420E-03 Markov E=    -417.2616584     t=   854634.3
Qu     213638 E=     -407.6893006277 steps=  514 RMS= 0.96796E-03 Markov E=    -420.8805198     t=   854636.1
Qu     213639 E=     -409.0988687669 steps=  720 RMS= 0.75287E-03 Markov E=    -420.8805198     t=   854639.0
Qu     213640 E=     -397.0351814255 steps=  553 RMS= 0.88248E-03 Markov E=    -420.8805198     t=   854640.9
Qu     213641 E=     -420.8805301738 steps=  420 RMS= 0.96501E-03 Markov E=    -420.8805198     t=   854642.2
Qu     213642 E=     -408.1973537935 steps=  537 RMS= 0.85386E-03 Markov E=    -420.8805302     t=   854644.2
Qu     213643 E=     -420.8805337769 steps=  430 RMS= 0.93424E-03 Markov E=    -420.8805302     t=   854645.5
Qu     213644 E=     -407.1682653256 steps=  648 RMS= 0.98097E-03 Markov E=    -420.8805338     t=   854648.0
Qu     213645 E=     -389.2743008616 steps=  630 RMS= 0.69789E-03 Markov E=    -420.8805338     t=   854650.4
Qu     213646 E=     -408.8135125619 steps=  407 RMS= 0.80158E-03 Markov E=    -420.8805338     t=   854651.6
Qu     213647 E=     -417.2616398057 steps=  380 RMS= 0.92672E-03 Markov E=    -420.8805338     t=   854652.7
Qu     213648 E=     -412.1410349628 steps=  409 RMS= 0.96488E-03 Markov E=    -420.8805338     t=   854653.9
Qu     213649 E=     -420.8805378258 steps=  373 RMS= 0.83901E-03 Markov E=    -420.8805338     t=   854655.0
Qu     213650 E=     -393.1046727194 steps=  718 RMS= 0.83838E-03 Markov E=    -420.8805378     t=   854657.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     213651 E=     -420.8805256643 steps=  404 RMS= 0.86799E-03 Markov E=    -420.8805378     t=   854659.0
Qu     213652 E=     -404.7503394264 steps=  422 RMS= 0.96509E-03 Markov E=    -420.8805257     t=   854660.3
Qu     213653 E=     -410.5044335485 steps=  448 RMS= 0.92452E-03 Markov E=    -420.8805257     t=   854661.8
Qu     213654 E=     -419.8419636322 steps=  369 RMS= 0.83218E-03 Markov E=    -420.8805257     t=   854662.8
Qu     213655 E=     -397.9157432634 steps=  689 RMS= 0.91506E-03 Markov E=    -419.8419636     t=   854665.6
Qu     213656 E=     -417.2781662772 steps=  364 RMS= 0.95078E-03 Markov E=    -419.8419636     t=   854666.6
Qu     213657 E=     2075.4998462249 steps=  573 RMS= 0.96694E-03 Markov E=    -419.8419636     t=   854668.7
Qu     213658 E=     -419.8175939391 steps=  355 RMS= 0.80695E-03 Markov E=    -419.8419636     t=   854669.8
Qu     213659 E=     -398.9154969017 steps=  792 RMS= 0.82810E-03 Markov E=    -419.8175939     t=   854673.0
Qu     213660 E=     -408.8524013662 steps=  686 RMS= 0.86860E-03 Markov E=    -419.8175939     t=   854675.7
Qu     213661 E=     -417.5805819163 steps=  322 RMS= 0.94798E-03 Markov E=    -419.8175939     t=   854676.6
Qu     213662 E=     -404.3029853006 steps=  562 RMS= 0.95722E-03 Markov E=    -419.8175939     t=   854678.6
Qu     213663 E=     -413.3716720419 steps=  452 RMS= 0.78036E-03 Markov E=    -419.8175939     t=   854680.1
Qu     213664 E=     2089.8361288439 steps= 1132 RMS= 0.98358E-03 Markov E=    -419.8175939     t=   854685.2
Qu     213665 E=     -415.5398339022 steps=  418 RMS= 0.90131E-03 Markov E=    -419.8175939     t=   854686.5
Qu     213666 E=     -408.9119812786 steps=  734 RMS= 0.98898E-03 Markov E=    -419.8175939     t=   854689.4
Qu     213667 E=     -415.5653706700 steps=  353 RMS= 0.82107E-03 Markov E=    -419.8175939     t=   854690.4
Qu     213668 E=     -395.4129765203 steps=  736 RMS= 0.76297E-03 Markov E=    -419.8175939     t=   854693.3
Qu     213669 E=     -410.5803325844 steps=  385 RMS= 0.87348E-03 Markov E=    -419.8175939     t=   854694.5
Qu     213670 E=     -419.8419617941 steps=  314 RMS= 0.75813E-03 Markov E=    -419.8175939     t=   854695.3
Qu     213671 E=     -417.5806099085 steps=  387 RMS= 0.96377E-03 Markov E=    -419.8419618     t=   854696.5
Qu     213672 E=     -419.8175879994 steps=  404 RMS= 0.99419E-03 Markov E=    -419.8419618     t=   854697.7
Qu     213673 E=     -420.8805265941 steps=  349 RMS= 0.95809E-03 Markov E=    -419.8175880     t=   854698.7
Qu     213674 E=     -420.8805366044 steps=  441 RMS= 0.87522E-03 Markov E=    -420.8805266     t=   854700.1
Qu     213675 E=     -410.9829882851 steps=  387 RMS= 0.76934E-03 Markov E=    -420.8805366     t=   854701.3
Qu     213676 E=     -420.8805298273 steps=  395 RMS= 0.87523E-03 Markov E=    -420.8805366     t=   854702.5
Qu     213677 E=     -399.2150934316 steps=  634 RMS= 0.98926E-03 Markov E=    -420.8805298     t=   854704.9
Qu     213678 E=     -417.2616260956 steps=  381 RMS= 0.98602E-03 Markov E=    -420.8805298     t=   854706.0
Qu     213679 E=     -412.0543886602 steps=  412 RMS= 0.79165E-03 Markov E=    -420.8805298     t=   854707.3
Qu     213680 E=     -410.9829854279 steps=  588 RMS= 0.95955E-03 Markov E=    -420.8805298     t=   854709.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213681  did not converge
Qu     213681 E=   165133.4574257660 steps= 3592 RMS= 0.26627E-02 Markov E=    -420.8805298     t=   854728.5
Qu     213682 E=     -395.1935616591 steps=  621 RMS= 0.98766E-03 Markov E=    -420.8805298     t=   854730.8
Qu     213683 E=     -407.1218259628 steps=  477 RMS= 0.78628E-03 Markov E=    -420.8805298     t=   854732.3
Qu     213684 E=     -395.5655871904 steps=  484 RMS= 0.69480E-03 Markov E=    -420.8805298     t=   854733.9
Qu     213685 E=     -384.2431208786 steps=  778 RMS= 0.67919E-03 Markov E=    -420.8805298     t=   854737.0
Qu     213686 E=     -420.8805224408 steps=  328 RMS= 0.97243E-03 Markov E=    -420.8805298     t=   854737.9
Qu     213687 E=     -399.2143643361 steps=  802 RMS= 0.65300E-03 Markov E=    -420.8805224     t=   854741.2
Qu     213688 E=     3290.8612423391 steps=  489 RMS= 0.79168E-03 Markov E=    -420.8805224     t=   854742.9
Qu     213689 E=     -392.9136158504 steps=  399 RMS= 0.93846E-03 Markov E=    -420.8805224     t=   854744.1
Qu     213690 E=     -414.4059085927 steps=  659 RMS= 0.91980E-03 Markov E=    -420.8805224     t=   854746.6
Qu     213691 E=     -420.3549140051 steps=  387 RMS= 0.93186E-03 Markov E=    -420.8805224     t=   854747.8
Qu     213692 E=     -410.4737103199 steps=  371 RMS= 0.97161E-03 Markov E=    -420.3549140     t=   854748.9
Qu     213693 E=     2096.9218322548 steps=  729 RMS= 0.67325E-03 Markov E=    -420.3549140     t=   854751.8
Qu     213694 E=     -412.7883604507 steps=  409 RMS= 0.99043E-03 Markov E=    -420.3549140     t=   854753.0
Qu     213695 E=     -420.3549043773 steps=  307 RMS= 0.74890E-03 Markov E=    -420.3549140     t=   854753.8
Qu     213696 E=     -412.7884858339 steps=  490 RMS= 0.95590E-03 Markov E=    -420.3549044     t=   854755.5
Qu     213697 E=     -412.7883488796 steps=  420 RMS= 0.82232E-03 Markov E=    -420.3549044     t=   854756.8
Qu     213698 E=     3286.4207871614 steps=  640 RMS= 0.77095E-03 Markov E=    -420.3549044     t=   854759.2
Qu     213699 E=     2096.3124069295 steps=  530 RMS= 0.88249E-03 Markov E=    -420.3549044     t=   854761.1
Qu     213700 E=     -420.3549148841 steps=  362 RMS= 0.95642E-03 Markov E=    -420.3549044     t=   854762.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     213701 E=     -414.5966783032 steps=  448 RMS= 0.99592E-03 Markov E=    -420.3549149     t=   854763.6
Qu     213702 E=     -396.5558643354 steps=  681 RMS= 0.85875E-03 Markov E=    -420.3549149     t=   854766.2
Qu     213703 E=     -403.1664995334 steps=  776 RMS= 0.97672E-03 Markov E=    -420.3549149     t=   854770.0
Qu     213704 E=     -420.3549191909 steps=  456 RMS= 0.90221E-03 Markov E=    -420.3549149     t=   854771.5
Qu     213705 E=     -420.3549141949 steps=  469 RMS= 0.97589E-03 Markov E=    -420.3549192     t=   854773.0
Qu     213706 E=     -419.1375984760 steps=  347 RMS= 0.75047E-03 Markov E=    -420.3549142     t=   854774.0
Qu     213707 E=     -394.5098571908 steps=  674 RMS= 0.85609E-03 Markov E=    -420.3549142     t=   854776.5
Qu     213708 E=     -417.9954641450 steps=  420 RMS= 0.88740E-03 Markov E=    -420.3549142     t=   854777.8
Qu     213709 E=     -412.7883537706 steps=  444 RMS= 0.78374E-03 Markov E=    -420.3549142     t=   854779.2
Qu     213710 E=     -402.6175301091 steps=  822 RMS= 0.84974E-03 Markov E=    -420.3549142     t=   854782.6
Qu     213711 E=     -417.2616534203 steps=  366 RMS= 0.88119E-03 Markov E=    -420.3549142     t=   854783.7
Qu     213712 E=     -390.0696803312 steps=  946 RMS= 0.80523E-03 Markov E=    -420.3549142     t=   854787.7
Qu     213713 E=     -414.1811676340 steps=  622 RMS= 0.99634E-03 Markov E=    -420.3549142     t=   854790.0
Qu     213714 E=     -418.4748917626 steps=  302 RMS= 0.97164E-03 Markov E=    -420.3549142     t=   854790.8
Qu     213715 E=     -418.4749373513 steps=  340 RMS= 0.74516E-03 Markov E=    -418.4748918     t=   854791.8
Qu     213716 E=     -417.9954710807 steps=  559 RMS= 0.83903E-03 Markov E=    -418.4749374     t=   854793.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213717  did not converge
Qu     213717 E=   563055.7125862355 steps= 6224 RMS= 0.86129E-02 Markov E=    -417.9954711     t=   854828.2
Qu     213718 E=     -416.1534428718 steps=  396 RMS= 0.95427E-03 Markov E=    -417.9954711     t=   854829.4
WARNING - Quench  213719  did not converge
Qu     213719 E=   971029.9528279251 steps=10000 RMS= 0.69278     Markov E=    -417.9954711     t=   854884.7
Qu     213720 E=     -417.9954675598 steps=  351 RMS= 0.74789E-03 Markov E=    -417.9954711     t=   854885.7
Qu     213721 E=     -417.9954571550 steps=  428 RMS= 0.97852E-03 Markov E=    -417.9954676     t=   854887.0
Qu     213722 E=     -417.9954326794 steps=  327 RMS= 0.96961E-03 Markov E=    -417.9954572     t=   854887.9
Qu     213723 E=     -417.9954694815 steps=  373 RMS= 0.75312E-03 Markov E=    -417.9954327     t=   854889.0
Qu     213724 E=     6679.8775272713 steps=  709 RMS= 0.90070E-03 Markov E=    -417.9954695     t=   854891.8
Qu     213725 E=     -417.9954548106 steps=  398 RMS= 0.97204E-03 Markov E=    -417.9954695     t=   854893.0
Qu     213726 E=     -417.9954768208 steps=  497 RMS= 0.87760E-03 Markov E=    -417.9954548     t=   854894.7
Qu     213727 E=     -396.4050963990 steps=  470 RMS= 0.96916E-03 Markov E=    -417.9954768     t=   854896.2
Qu     213728 E=     -416.1533968346 steps=  378 RMS= 0.97203E-03 Markov E=    -417.9954768     t=   854897.3
Qu     213729 E=     -414.7501743325 steps=  440 RMS= 0.88665E-03 Markov E=    -416.1533968     t=   854898.7
Qu     213730 E=     -420.3549114450 steps=  468 RMS= 0.98431E-03 Markov E=    -416.1533968     t=   854900.3
Qu     213731 E=     -412.7883221915 steps=  427 RMS= 0.95081E-03 Markov E=    -420.3549114     t=   854901.6
Qu     213732 E=     -420.3549181308 steps=  313 RMS= 0.69013E-03 Markov E=    -420.3549114     t=   854902.5
Qu     213733 E=     -401.8294195804 steps=  449 RMS= 0.94844E-03 Markov E=    -420.3549181     t=   854903.9
Qu     213734 E=     -417.2616629031 steps=  384 RMS= 0.91289E-03 Markov E=    -420.3549181     t=   854905.1
Qu     213735 E=     -417.2620864042 steps=  554 RMS= 0.94314E-03 Markov E=    -420.3549181     t=   854907.1
Qu     213736 E=     -408.7051355880 steps=  499 RMS= 0.98937E-03 Markov E=    -420.3549181     t=   854908.8
Qu     213737 E=     -399.6377512640 steps=  811 RMS= 0.93338E-03 Markov E=    -420.3549181     t=   854912.2
Qu     213738 E=     -402.8421225038 steps=  490 RMS= 0.94569E-03 Markov E=    -420.3549181     t=   854913.8
Qu     213739 E=     -412.7883523309 steps=  462 RMS= 0.92865E-03 Markov E=    -420.3549181     t=   854915.3
Qu     213740 E=     -400.3190550358 steps=  696 RMS= 0.80349E-03 Markov E=    -420.3549181     t=   854918.1
Qu     213741 E=     -420.3549223015 steps=  331 RMS= 0.87884E-03 Markov E=    -420.3549181     t=   854919.0
Qu     213742 E=     -417.2616777638 steps=  428 RMS= 0.74551E-03 Markov E=    -420.3549223     t=   854920.3
Qu     213743 E=     -420.3548445857 steps=  283 RMS= 0.83474E-03 Markov E=    -420.3549223     t=   854921.0
Qu     213744 E=     -412.7883577878 steps=  476 RMS= 0.98840E-03 Markov E=    -420.3548446     t=   854922.6
Qu     213745 E=     -412.7884431358 steps=  493 RMS= 0.99913E-03 Markov E=    -420.3548446     t=   854924.3
Qu     213746 E=     -420.3549125892 steps=  368 RMS= 0.88594E-03 Markov E=    -420.3548446     t=   854925.4
Qu     213747 E=     -396.7922153165 steps=  726 RMS= 0.73403E-03 Markov E=    -420.3549126     t=   854928.2
Qu     213748 E=     -420.3549116254 steps=  288 RMS= 0.90009E-03 Markov E=    -420.3549126     t=   854929.0
Qu     213749 E=     -417.2616708638 steps=  415 RMS= 0.94778E-03 Markov E=    -420.3549116     t=   854930.3
Qu     213750 E=     -419.8419490730 steps=  416 RMS= 0.86324E-03 Markov E=    -420.3549116     t=   854931.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     213751 E=     -398.4496238994 steps=  662 RMS= 0.90113E-03 Markov E=    -419.8419491     t=   854934.2
Qu     213752 E=     -419.8419518688 steps=  321 RMS= 0.95400E-03 Markov E=    -419.8419491     t=   854935.0
Qu     213753 E=     -408.7323693170 steps=  335 RMS= 0.84011E-03 Markov E=    -419.8419519     t=   854935.9
Qu     213754 E=     -419.8419422651 steps=  334 RMS= 0.96711E-03 Markov E=    -419.8419519     t=   854936.9
Qu     213755 E=     -417.5806253657 steps=  415 RMS= 0.89867E-03 Markov E=    -419.8419423     t=   854938.2
Qu     213756 E=     -401.9181693565 steps=  621 RMS= 0.94958E-03 Markov E=    -417.5806254     t=   854940.5
Qu     213757 E=     -388.5367223171 steps=  574 RMS= 0.87349E-03 Markov E=    -417.5806254     t=   854942.6
Qu     213758 E=     -400.0458777090 steps=  450 RMS= 0.84994E-03 Markov E=    -417.5806254     t=   854944.1
Qu     213759 E=     -415.2713214316 steps= 1112 RMS= 0.91983E-03 Markov E=    -417.5806254     t=   854949.1
Qu     213760 E=     -412.0071833294 steps=  494 RMS= 0.89245E-03 Markov E=    -417.5806254     t=   854950.7
Qu     213761 E=     -399.1008717283 steps=  497 RMS= 0.86312E-03 Markov E=    -417.5806254     t=   854952.4
Qu     213762 E=     2070.5806884793 steps=  722 RMS= 0.71456E-03 Markov E=    -417.5806254     t=   854955.3
Qu     213763 E=     -418.3995879472 steps=  482 RMS= 0.97363E-03 Markov E=    -417.5806254     t=   854956.9
Qu     213764 E=     -377.9302764742 steps=  938 RMS= 0.94948E-03 Markov E=    -418.3995879     t=   854960.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213765  did not converge
Qu     213765 E=   557944.3628300154 steps= 5820 RMS= 0.97584E-02 Markov E=    -418.3995879     t=   854991.1
Qu     213766 E=     -413.5073230852 steps=  659 RMS= 0.81926E-03 Markov E=    -418.3995879     t=   854993.6
Qu     213767 E=     2970.3743047616 steps=  465 RMS= 0.98594E-03 Markov E=    -418.3995879     t=   854995.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213768  did not converge
Qu     213768 E=     -398.5049150671 steps=  991 RMS= 0.59203E-02 Markov E=    -418.3995879     t=   854999.5
Qu     213769 E=     -413.5114414734 steps=  438 RMS= 0.99138E-03 Markov E=    -418.3995879     t=   855000.9
Qu     213770 E=     -413.5114371232 steps=  471 RMS= 0.99625E-03 Markov E=    -413.5114415     t=   855002.5
Qu     213771 E=     -417.5806125913 steps=  398 RMS= 0.90037E-03 Markov E=    -413.5114371     t=   855003.7
Qu     213772 E=     -417.5806182353 steps=  608 RMS= 0.97040E-03 Markov E=    -417.5806126     t=   855006.0
Qu     213773 E=     -408.4257116576 steps=  450 RMS= 0.99891E-03 Markov E=    -417.5806182     t=   855007.4
Qu     213774 E=     2968.3232639481 steps=  766 RMS= 0.82813E-03 Markov E=    -417.5806182     t=   855010.6
Qu     213775 E=     -417.5806228357 steps=  488 RMS= 0.93626E-03 Markov E=    -417.5806182     t=   855012.2
Qu     213776 E=     -417.5806032806 steps=  345 RMS= 0.95171E-03 Markov E=    -417.5806228     t=   855013.2
Qu     213777 E=     -417.5805966193 steps=  363 RMS= 0.89377E-03 Markov E=    -417.5806033     t=   855014.2
Qu     213778 E=     -417.5806215063 steps=  535 RMS= 0.98513E-03 Markov E=    -417.5805966     t=   855016.2
Qu     213779 E=     2081.5092730960 steps=  684 RMS= 0.98752E-03 Markov E=    -417.5806215     t=   855018.9
Qu     213780 E=     -419.8175892414 steps=  405 RMS= 0.95681E-03 Markov E=    -417.5806215     t=   855020.1
Qu     213781 E=     -400.8469826853 steps=  671 RMS= 0.99130E-03 Markov E=    -419.8175892     t=   855022.8
Qu     213782 E=     -418.1881899453 steps=  818 RMS= 0.67434E-03 Markov E=    -419.8175892     t=   855026.3
Qu     213783 E=     -409.5140058369 steps=  485 RMS= 0.98552E-03 Markov E=    -419.8175892     t=   855027.9
WARNING - Quench  213784  did not converge
Qu     213784 E=   977532.9786982641 steps=10000 RMS=  1.1132     Markov E=    -419.8175892     t=   855083.1
Qu     213785 E=     -417.5806113852 steps=  567 RMS= 0.72225E-03 Markov E=    -419.8175892     t=   855085.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213786  did not converge
Qu     213786 E=   919905.4685093586 steps= 9853 RMS= 0.19558E-01 Markov E=    -419.8175892     t=   855134.3
Qu     213787 E=   161532.7378110668 steps= 5141 RMS= 0.80871E-03 Markov E=    -419.8175892     t=   855157.2
Qu     213788 E=     -411.7771473501 steps=  732 RMS= 0.90320E-03 Markov E=    -419.8175892     t=   855159.7
Qu     213789 E=     -417.5806191219 steps=  468 RMS= 0.77913E-03 Markov E=    -419.8175892     t=   855161.0
Qu     213790 E=     -419.8175861804 steps=  306 RMS= 0.95656E-03 Markov E=    -419.8175892     t=   855161.8
Qu     213791 E=   148762.2597396677 steps= 3684 RMS= 0.76001E-03 Markov E=    -419.8175862     t=   855177.7
Qu     213792 E=     -415.6981155392 steps=  745 RMS= 0.92055E-03 Markov E=    -419.8175862     t=   855180.3
Qu     213793 E=     -418.1080389354 steps=  398 RMS= 0.88987E-03 Markov E=    -419.8175862     t=   855181.4
Qu     213794 E=     -406.8844906920 steps=  588 RMS= 0.91192E-03 Markov E=    -418.1080389     t=   855183.3
Qu     213795 E=     -403.8752776982 steps=  692 RMS= 0.83350E-03 Markov E=    -418.1080389     t=   855185.6
Qu     213796 E=     -418.1080280742 steps=  328 RMS= 0.93529E-03 Markov E=    -418.1080389     t=   855186.4
Qu     213797 E=     -410.7600082919 steps=  438 RMS= 0.95858E-03 Markov E=    -418.1080281     t=   855187.7
Qu     213798 E=     -418.1080139311 steps=  329 RMS= 0.83783E-03 Markov E=    -418.1080281     t=   855188.5
Qu     213799 E=     3300.1095724324 steps=  673 RMS= 0.97434E-03 Markov E=    -418.1080139     t=   855190.8
Qu     213800 E=     -409.5369886996 steps=  489 RMS= 0.86952E-03 Markov E=    -418.1080139     t=   855192.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench  213801  did not converge
Qu     213801 E=  1032262.8697052210 steps=10000 RMS=  1.1937     Markov E=    -418.1080139     t=   855237.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213802  did not converge
Qu     213802 E=   413662.7808308018 steps= 6218 RMS= 0.47759E-02 Markov E=    -418.1080139     t=   855265.0
Qu     213803 E=     -416.4841020236 steps=  399 RMS= 0.85542E-03 Markov E=    -418.1080139     t=   855266.1
Qu     213804 E=     -417.0669901438 steps= 1087 RMS= 0.24857E-03 Markov E=    -418.1080139     t=   855270.1
Qu     213805 E=     -418.1396649173 steps=  396 RMS= 0.69744E-03 Markov E=    -418.1080139     t=   855271.2
Qu     213806 E=     -389.5302224239 steps=  696 RMS= 0.86107E-03 Markov E=    -418.1396649     t=   855273.5
Qu     213807 E=     -411.6290955082 steps=  330 RMS= 0.70164E-03 Markov E=    -418.1396649     t=   855274.3
Qu     213808 E=     -397.2136661547 steps=  894 RMS= 0.69247E-03 Markov E=    -418.1396649     t=   855277.5
Qu     213809 E=     -411.0682727010 steps=  725 RMS= 0.50588E-03 Markov E=    -418.1396649     t=   855279.9
Qu     213810 E=     -409.5369997276 steps=  669 RMS= 0.81741E-03 Markov E=    -418.1396649     t=   855282.2
Qu     213811 E=     -416.4840978422 steps=  446 RMS= 0.88827E-03 Markov E=    -418.1396649     t=   855283.5
Qu     213812 E=     -409.4169523751 steps=  608 RMS= 0.91605E-03 Markov E=    -418.1396649     t=   855285.5
Qu     213813 E=     -417.0669686033 steps=  480 RMS= 0.87672E-03 Markov E=    -418.1396649     t=   855286.9
Qu     213814 E=     -392.7830078739 steps=  732 RMS= 0.68205E-03 Markov E=    -418.1396649     t=   855289.5
Qu     213815 E=     -418.1396607161 steps=  504 RMS= 0.99620E-03 Markov E=    -418.1396649     t=   855291.0
Qu     213816 E=     -409.4097216455 steps=  428 RMS= 0.84632E-03 Markov E=    -418.1396607     t=   855292.2
Qu     213817 E=     -418.1396293407 steps=  436 RMS= 0.92551E-03 Markov E=    -418.1396607     t=   855293.4
Qu     213818 E=     -397.6330070788 steps=  573 RMS= 0.95480E-03 Markov E=    -418.1396293     t=   855295.2
Qu     213819 E=     -418.1396506399 steps=  390 RMS= 0.99355E-03 Markov E=    -418.1396293     t=   855296.3
Qu     213820 E=     -417.0669644503 steps=  423 RMS= 0.99288E-03 Markov E=    -418.1396506     t=   855297.5
Qu     213821 E=     -394.3918603501 steps=  803 RMS= 0.58992E-03 Markov E=    -418.1396506     t=   855300.3
Qu     213822 E=     -418.1396624817 steps=  368 RMS= 0.77889E-03 Markov E=    -418.1396506     t=   855301.3
Qu     213823 E=     -408.7051323567 steps=  464 RMS= 0.97358E-03 Markov E=    -418.1396625     t=   855302.6
Qu     213824 E=     -417.3379404978 steps=  431 RMS= 0.85520E-03 Markov E=    -418.1396625     t=   855303.9
Qu     213825 E=     -409.7605164310 steps=  446 RMS= 0.84603E-03 Markov E=    -418.1396625     t=   855305.1
Qu     213826 E=     -418.1396585357 steps=  494 RMS= 0.99603E-03 Markov E=    -418.1396625     t=   855306.6
Qu     213827 E=     -410.7656808775 steps=  406 RMS= 0.87639E-03 Markov E=    -418.1396585     t=   855307.7
Qu     213828 E=     -417.1370731899 steps=  442 RMS= 0.92954E-03 Markov E=    -418.1396585     t=   855309.0
Qu     213829 E=     -409.4097664158 steps=  490 RMS= 0.90226E-03 Markov E=    -418.1396585     t=   855310.5
Qu     213830 E=     -414.6958654255 steps=  402 RMS= 0.77623E-03 Markov E=    -418.1396585     t=   855311.6
Qu     213831 E=     -416.4843227148 steps=  514 RMS= 0.93519E-03 Markov E=    -418.1396585     t=   855313.2
Qu     213832 E=     -406.5968993658 steps=  903 RMS= 0.78168E-03 Markov E=    -418.1396585     t=   855316.5
Qu     213833 E=     -395.1681887832 steps=  656 RMS= 0.76984E-03 Markov E=    -418.1396585     t=   855318.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213834  did not converge
Qu     213834 E=  1007846.2222632860 steps=  165 RMS=  711.56     Markov E=    -418.1396585     t=   855319.6
Qu     213835 E=     -414.0947715949 steps=  502 RMS= 0.83339E-03 Markov E=    -418.1396585     t=   855321.1
Qu     213836 E=     -412.7252507855 steps=  444 RMS= 0.99529E-03 Markov E=    -418.1396585     t=   855322.4
Qu     213837 E=     -415.3542746568 steps=  703 RMS= 0.84943E-03 Markov E=    -418.1396585     t=   855324.8
Qu     213838 E=     -412.8251694358 steps=  609 RMS= 0.97405E-03 Markov E=    -418.1396585     t=   855326.8
Qu     213839 E=     -399.4120338009 steps=  655 RMS= 0.97612E-03 Markov E=    -418.1396585     t=   855329.0
Qu     213840 E=     -418.3069908709 steps=  697 RMS= 0.99704E-03 Markov E=    -418.1396585     t=   855331.4
Qu     213841 E=     -416.4840931110 steps=  494 RMS= 0.97705E-03 Markov E=    -418.3069909     t=   855332.8
Qu     213842 E=     -420.2668659294 steps=  407 RMS= 0.95955E-03 Markov E=    -418.3069909     t=   855334.0
Qu     213843 E=     -414.1278804521 steps=  439 RMS= 0.96854E-03 Markov E=    -420.2668659     t=   855335.2
Qu     213844 E=     -406.4828135922 steps=  428 RMS= 0.94103E-03 Markov E=    -420.2668659     t=   855336.4
Qu     213845 E=     -418.1080314954 steps=  423 RMS= 0.70550E-03 Markov E=    -420.2668659     t=   855337.6
Qu     213846 E=     -413.3716641564 steps=  520 RMS= 0.86270E-03 Markov E=    -418.1080315     t=   855339.2
Qu     213847 E=     -420.2668038394 steps=  351 RMS= 0.97544E-03 Markov E=    -418.1080315     t=   855340.1
Qu     213848 E=     -398.0754205530 steps=  931 RMS= 0.80453E-03 Markov E=    -420.2668038     t=   855343.4
WARNING - Quench  213849  did not converge
Qu     213849 E=  1562191.6903876500 steps=10000 RMS=  1.2170     Markov E=    -420.2668038     t=   855388.3
Qu     213850 E=     -413.1203459365 steps=  676 RMS= 0.93080E-03 Markov E=    -420.2668038     t=   855390.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     213851 E=     -397.9365390325 steps=  729 RMS= 0.56067E-03 Markov E=    -420.2668038     t=   855393.0
Qu     213852 E=     -411.9517772090 steps=  519 RMS= 0.75347E-03 Markov E=    -420.2668038     t=   855394.6
Qu     213853 E=     2091.8666728632 steps=  726 RMS= 0.80514E-03 Markov E=    -420.2668038     t=   855397.0
Qu     213854 E=     -417.0669701223 steps=  441 RMS= 0.89022E-03 Markov E=    -420.2668038     t=   855398.2
Qu     213855 E=     -413.1204714251 steps=  398 RMS= 0.78013E-03 Markov E=    -420.2668038     t=   855399.3
Qu     213856 E=     -417.3379184942 steps=  481 RMS= 0.80877E-03 Markov E=    -420.2668038     t=   855400.7
Qu     213857 E=     -420.2668454517 steps=  342 RMS= 0.90121E-03 Markov E=    -420.2668038     t=   855401.6
Qu     213858 E=     -414.8837362116 steps=  969 RMS= 0.94580E-03 Markov E=    -420.2668455     t=   855405.0
Qu     213859 E=     -411.7988128771 steps=  865 RMS= 0.98334E-03 Markov E=    -420.2668455     t=   855408.1
Qu     213860 E=     -420.2668565448 steps=  444 RMS= 0.87996E-03 Markov E=    -420.2668455     t=   855409.4
Qu     213861 E=     -420.2668152379 steps=  300 RMS= 0.98673E-03 Markov E=    -420.2668565     t=   855410.1
Qu     213862 E=     -396.6934650068 steps=  678 RMS= 0.88300E-03 Markov E=    -420.2668152     t=   855412.4
Qu     213863 E=     -419.9900713644 steps=  432 RMS= 0.89078E-03 Markov E=    -420.2668152     t=   855413.6
Qu     213864 E=     -418.1396359531 steps=  699 RMS= 0.62129E-03 Markov E=    -420.2668152     t=   855416.0
Qu     213865 E=     -419.8804696100 steps=  490 RMS= 0.78176E-03 Markov E=    -420.2668152     t=   855417.5
Qu     213866 E=     -411.2671484893 steps=  603 RMS= 0.94305E-03 Markov E=    -419.8804696     t=   855419.4
Qu     213867 E=     -419.9907770961 steps=  668 RMS= 0.92961E-03 Markov E=    -419.8804696     t=   855421.6
Qu     213868 E=     -419.8804474871 steps=  368 RMS= 0.84570E-03 Markov E=    -419.9907771     t=   855422.6
Qu     213869 E=     -419.8804209287 steps=  364 RMS= 0.90221E-03 Markov E=    -419.8804475     t=   855423.6
Qu     213870 E=     2086.3132587312 steps=  886 RMS= 0.82426E-03 Markov E=    -419.8804209     t=   855426.8
Qu     213871 E=     -419.8804646258 steps=  298 RMS= 0.99523E-03 Markov E=    -419.8804209     t=   855427.6
Qu     213872 E=     -415.7928971786 steps=  614 RMS= 0.83166E-03 Markov E=    -419.8804646     t=   855429.6
Qu     213873 E=     -411.7016736781 steps=  923 RMS= 0.97850E-03 Markov E=    -419.8804646     t=   855432.9
Qu     213874 E=     -403.5762405269 steps=  617 RMS= 0.94939E-03 Markov E=    -419.8804646     t=   855434.9
WARNING - Quench  213875  did not converge
Qu     213875 E=  1032256.1097988990 steps=10000 RMS=  10.619     Markov E=    -419.8804646     t=   855479.9
Qu     213876 E=     -419.9900679203 steps=  375 RMS= 0.98200E-03 Markov E=    -419.8804646     t=   855480.9
Qu     213877 E=     -419.9900666127 steps=  445 RMS= 0.95336E-03 Markov E=    -419.9900679     t=   855482.2
Qu     213878 E=     3289.0372943292 steps=  512 RMS= 0.99848E-03 Markov E=    -419.9900666     t=   855483.8
Qu     213879 E=     -411.5453454023 steps=  705 RMS= 0.92290E-03 Markov E=    -419.9900666     t=   855486.1
Qu     213880 E=     -417.0055735539 steps=  385 RMS= 0.99355E-03 Markov E=    -419.9900666     t=   855487.2
Qu     213881 E=     -401.9216017924 steps=  449 RMS= 0.91502E-03 Markov E=    -419.9900666     t=   855488.5
Qu     213882 E=     -413.4051086083 steps=  492 RMS= 0.98111E-03 Markov E=    -419.9900666     t=   855489.9
Qu     213883 E=     -404.8578908431 steps=  501 RMS= 0.76490E-03 Markov E=    -419.9900666     t=   855491.4
Qu     213884 E=     -410.6786512274 steps=  763 RMS= 0.75191E-03 Markov E=    -419.9900666     t=   855494.0
Qu     213885 E=     -419.8804582207 steps=  313 RMS= 0.99461E-03 Markov E=    -419.9900666     t=   855494.8
Qu     213886 E=     2070.9656857668 steps=  586 RMS= 0.99042E-03 Markov E=    -419.8804582     t=   855496.7
Qu     213887 E=     -385.8783244952 steps=  537 RMS= 0.96188E-03 Markov E=    -419.8804582     t=   855498.4
Qu     213888 E=     -394.9146713016 steps=  682 RMS= 0.73844E-03 Markov E=    -419.8804582     t=   855500.7
Qu     213889 E=     -399.3953374775 steps=  656 RMS= 0.98324E-03 Markov E=    -419.8804582     t=   855502.8
Qu     213890 E=     -411.9489060406 steps=  636 RMS= 0.90232E-03 Markov E=    -419.8804582     t=   855504.9
Qu     213891 E=     -417.3379468813 steps=  487 RMS= 0.73563E-03 Markov E=    -419.8804582     t=   855506.4
Qu     213892 E=     -402.1793426803 steps=  516 RMS= 0.96359E-03 Markov E=    -417.3379469     t=   855507.9
Qu     213893 E=     -417.7699889490 steps=  669 RMS= 0.98121E-03 Markov E=    -417.3379469     t=   855510.2
Qu     213894 E=     -417.6167940262 steps=  360 RMS= 0.78642E-03 Markov E=    -417.7699889     t=   855511.2
Qu     213895 E=     -397.2658419929 steps=  583 RMS= 0.97627E-03 Markov E=    -417.7699889     t=   855513.0
Qu     213896 E=     -417.6167526224 steps=  643 RMS= 0.97910E-03 Markov E=    -417.7699889     t=   855515.1
Qu     213897 E=     2087.2725297076 steps=  672 RMS= 0.79296E-03 Markov E=    -417.6167526     t=   855517.4
Qu     213898 E=     -411.9723150420 steps=  448 RMS= 0.83163E-03 Markov E=    -417.6167526     t=   855518.6
Qu     213899 E=     -413.2378810880 steps=  522 RMS= 0.91309E-03 Markov E=    -417.6167526     t=   855520.2
Qu     213900 E=     -414.2529728323 steps=  723 RMS= 0.73661E-03 Markov E=    -417.6167526     t=   855522.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     213901 E=     -414.0844795978 steps=  921 RMS= 0.71698E-03 Markov E=    -417.6167526     t=   855526.1
Qu     213902 E=     -400.2394452050 steps=  721 RMS= 0.98365E-03 Markov E=    -417.6167526     t=   855528.5
Qu     213903 E=     -398.8230460032 steps=  793 RMS= 0.89620E-03 Markov E=    -417.6167526     t=   855531.3
Qu     213904 E=     -398.5533536381 steps= 1001 RMS= 0.48525E-03 Markov E=    -417.6167526     t=   855534.9
Qu     213905 E=     -412.4540823323 steps=  448 RMS= 0.96882E-03 Markov E=    -417.6167526     t=   855536.2
Qu     213906 E=     -404.1034504241 steps=  786 RMS= 0.76153E-03 Markov E=    -417.6167526     t=   855538.9
WARNING - Quench  213907  did not converge
Qu     213907 E=   971034.6411981385 steps=10000 RMS= 0.65187     Markov E=    -417.6167526     t=   855583.9
Qu     213908 E=     -416.2929845808 steps=  394 RMS= 0.94645E-03 Markov E=    -417.6167526     t=   855585.0
Qu     213909 E=     -399.6935592538 steps=  669 RMS= 0.89378E-03 Markov E=    -417.6167526     t=   855587.2
Qu     213910 E=     -419.0630569573 steps=  468 RMS= 0.91521E-03 Markov E=    -417.6167526     t=   855588.5
Qu     213911 E=     -413.3593597155 steps=  468 RMS= 0.89573E-03 Markov E=    -419.0630570     t=   855589.9
Qu     213912 E=     -415.7274677148 steps=  600 RMS= 0.92930E-03 Markov E=    -419.0630570     t=   855591.9
WARNING - Quench  213913  did not converge
Qu     213913 E=  1027423.7513244700 steps=10000 RMS=  3.0625     Markov E=    -419.0630570     t=   855636.4
Qu     213914 E=     -411.1036667901 steps=  410 RMS= 0.97231E-03 Markov E=    -419.0630570     t=   855637.5
Qu     213915 E=     -397.2693506762 steps=  423 RMS= 0.92550E-03 Markov E=    -419.0630570     t=   855638.7
Qu     213916 E=     -419.0630475093 steps=  419 RMS= 0.86849E-03 Markov E=    -419.0630570     t=   855639.9
Qu     213917 E=     -414.4962150622 steps=  360 RMS= 0.71227E-03 Markov E=    -419.0630475     t=   855640.9
Qu     213918 E=     -419.0630609958 steps=  435 RMS= 0.72307E-03 Markov E=    -419.0630475     t=   855642.1
Qu     213919 E=     -397.0516815977 steps=  677 RMS= 0.92287E-03 Markov E=    -419.0630610     t=   855644.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213920  did not converge
Qu     213920 E=   557862.4892524687 steps= 6193 RMS= 0.52984E-01 Markov E=    -419.0630610     t=   855672.0
Qu     213921 E=     -416.1460535720 steps=  602 RMS= 0.96839E-03 Markov E=    -419.0630610     t=   855673.9
Qu     213922 E=     -416.3005309757 steps=  804 RMS= 0.59437E-03 Markov E=    -419.0630610     t=   855676.8
Qu     213923 E=     -416.1461619020 steps=  545 RMS= 0.98927E-03 Markov E=    -419.0630610     t=   855678.4
Qu     213924 E=     -416.1460558123 steps=  457 RMS= 0.92122E-03 Markov E=    -419.0630610     t=   855679.8
Qu     213925 E=     -416.1460507337 steps=  336 RMS= 0.93580E-03 Markov E=    -416.1460558     t=   855680.6
Qu     213926 E=     -415.7274941154 steps=  370 RMS= 0.90051E-03 Markov E=    -416.1460507     t=   855681.6
Qu     213927 E=     -415.8545777104 steps=  397 RMS= 0.87444E-03 Markov E=    -415.7274941     t=   855682.7
Qu     213928 E=     -415.8545794051 steps=  481 RMS= 0.90979E-03 Markov E=    -415.8545777     t=   855684.1
Qu     213929 E=     -412.1016643521 steps=  403 RMS= 0.83319E-03 Markov E=    -415.8545794     t=   855685.2
Qu     213930 E=     2105.1274365978 steps=  847 RMS= 0.95646E-03 Markov E=    -415.8545794     t=   855688.1
Qu     213931 E=     -415.8546015574 steps=  361 RMS= 0.92890E-03 Markov E=    -415.8545794     t=   855689.1
Qu     213932 E=     -409.9532343756 steps=  468 RMS= 0.96979E-03 Markov E=    -415.8546016     t=   855690.4
Qu     213933 E=     -415.8545580074 steps=  393 RMS= 0.83477E-03 Markov E=    -415.8546016     t=   855691.5
Qu     213934 E=     -415.8545862838 steps=  371 RMS= 0.89541E-03 Markov E=    -415.8545580     t=   855692.5
Qu     213935 E=     -416.1460000888 steps=  703 RMS= 0.90662E-03 Markov E=    -415.8545863     t=   855694.9
Qu     213936 E=     -416.1460432030 steps=  496 RMS= 0.86715E-03 Markov E=    -416.1460001     t=   855696.3
Qu     213937 E=     -416.1459442285 steps=  882 RMS= 0.88196E-03 Markov E=    -416.1460432     t=   855699.5
Qu     213938 E=     -415.8758089801 steps=  726 RMS= 0.89627E-03 Markov E=    -416.1459442     t=   855702.0
Qu     213939 E=     -419.0629758854 steps=  598 RMS= 0.79144E-03 Markov E=    -415.8758090     t=   855704.0
Qu     213940 E=     -415.3167510617 steps=  625 RMS= 0.99974E-03 Markov E=    -419.0629759     t=   855706.0
Qu     213941 E=     -413.2379220986 steps=  544 RMS= 0.69871E-03 Markov E=    -419.0629759     t=   855707.7
Qu     213942 E=     -419.0629998654 steps=  515 RMS= 0.97680E-03 Markov E=    -419.0629759     t=   855709.3
Qu     213943 E=     -418.3537656566 steps=  859 RMS= 0.97480E-03 Markov E=    -419.0629999     t=   855712.4
Qu     213944 E=     -406.1368830677 steps=  785 RMS= 0.71665E-03 Markov E=    -418.3537657     t=   855715.2
Qu     213945 E=     -418.3538786234 steps=  369 RMS= 0.88049E-03 Markov E=    -418.3537657     t=   855716.2
Qu     213946 E=     -394.3083213257 steps=  650 RMS= 0.93439E-03 Markov E=    -418.3538786     t=   855718.3
Qu     213947 E=     -415.7275330979 steps=  636 RMS= 0.82020E-03 Markov E=    -418.3538786     t=   855720.4
Qu     213948 E=     -415.8546022651 steps=  392 RMS= 0.68465E-03 Markov E=    -418.3538786     t=   855721.4
Qu     213949 E=     -418.3539051443 steps=  434 RMS= 0.93514E-03 Markov E=    -418.3538786     t=   855722.6
Qu     213950 E=     -418.3539131523 steps=  351 RMS= 0.81234E-03 Markov E=    -418.3539051     t=   855723.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     213951 E=     -406.0484670468 steps=  619 RMS= 0.73791E-03 Markov E=    -418.3539132     t=   855725.5
Qu     213952 E=     -398.5303942204 steps=  802 RMS= 0.86489E-03 Markov E=    -418.3539132     t=   855728.2
Qu     213953 E=     -415.8546127549 steps=  566 RMS= 0.68377E-03 Markov E=    -418.3539132     t=   855730.0
Qu     213954 E=     -410.3545518022 steps=  829 RMS= 0.82565E-03 Markov E=    -418.3539132     t=   855732.9
Qu     213955 E=     -418.3539184771 steps=  394 RMS= 0.96075E-03 Markov E=    -418.3539132     t=   855734.0
Qu     213956 E=     -411.9723289407 steps=  435 RMS= 0.89889E-03 Markov E=    -418.3539185     t=   855735.2
Qu     213957 E=     -398.3875106199 steps=  570 RMS= 0.83910E-03 Markov E=    -418.3539185     t=   855737.0
Qu     213958 E=     -415.7275375604 steps=  397 RMS= 0.88859E-03 Markov E=    -418.3539185     t=   855738.0
Qu     213959 E=     -417.3379331902 steps=  754 RMS= 0.98945E-03 Markov E=    -418.3539185     t=   855740.7
Qu     213960 E=     -417.0669795170 steps=  448 RMS= 0.99368E-03 Markov E=    -417.3379332     t=   855741.9
Qu     213961 E=     -413.5072112567 steps=  465 RMS= 0.97434E-03 Markov E=    -417.0669795     t=   855743.3
Qu     213962 E=     -410.4986475435 steps=  470 RMS= 0.93871E-03 Markov E=    -413.5072113     t=   855744.7
Qu     213963 E=     -413.5072448695 steps=  372 RMS= 0.78690E-03 Markov E=    -413.5072113     t=   855745.7
Qu     213964 E=     -413.5072366651 steps=  479 RMS= 0.81453E-03 Markov E=    -413.5072449     t=   855747.1
Qu     213965 E=     -411.5875961517 steps=  437 RMS= 0.60033E-03 Markov E=    -413.5072367     t=   855748.3
Qu     213966 E=     -401.6453570463 steps=  558 RMS= 0.96609E-03 Markov E=    -411.5875962     t=   855750.1
Qu     213967 E=     -413.5072030146 steps=  369 RMS= 0.90293E-03 Markov E=    -411.5875962     t=   855751.1
Qu     213968 E=     -395.8037603247 steps=  577 RMS= 0.85271E-03 Markov E=    -413.5072030     t=   855752.8
Qu     213969 E=     -412.0137690617 steps=  557 RMS= 0.78939E-03 Markov E=    -413.5072030     t=   855754.5
Qu     213970 E=     -413.5072199173 steps=  415 RMS= 0.97964E-03 Markov E=    -413.5072030     t=   855755.7
Qu     213971 E=     -414.1268941256 steps=  441 RMS= 0.72408E-03 Markov E=    -413.5072199     t=   855757.0
Qu     213972 E=     -403.5824101065 steps=  448 RMS= 0.97923E-03 Markov E=    -414.1268941     t=   855758.2
Qu     213973 E=     -409.6080351941 steps=  356 RMS= 0.96175E-03 Markov E=    -414.1268941     t=   855759.1
Qu     213974 E=     -394.1934265968 steps=  650 RMS= 0.97921E-03 Markov E=    -414.1268941     t=   855761.3
Qu     213975 E=     -420.2668559792 steps=  669 RMS= 0.73428E-03 Markov E=    -414.1268941     t=   855763.5
Qu     213976 E=     -417.3379376578 steps=  372 RMS= 0.82664E-03 Markov E=    -420.2668560     t=   855764.5
Qu     213977 E=     -417.3379390619 steps=  437 RMS= 0.91165E-03 Markov E=    -420.2668560     t=   855765.7
Qu     213978 E=     2070.9271316926 steps=  931 RMS= 0.56533E-03 Markov E=    -420.2668560     t=   855769.1
Qu     213979 E=     -420.2668710284 steps=  471 RMS= 0.87336E-03 Markov E=    -420.2668560     t=   855770.5
Qu     213980 E=     -417.0669805800 steps=  472 RMS= 0.98107E-03 Markov E=    -420.2668710     t=   855771.9
Qu     213981 E=     -416.0955929938 steps=  546 RMS= 0.74616E-03 Markov E=    -420.2668710     t=   855773.6
Qu     213982 E=     -412.3287499081 steps=  453 RMS= 0.98902E-03 Markov E=    -420.2668710     t=   855774.9
Qu     213983 E=     -403.0050340576 steps=  691 RMS= 0.79595E-03 Markov E=    -420.2668710     t=   855777.3
WARNING - Quench  213984  did not converge
Qu     213984 E=  1032247.4910009050 steps=10000 RMS= 0.98756     Markov E=    -420.2668710     t=   855822.5
Qu     213985 E=     -396.8486971074 steps=  380 RMS= 0.99420E-03 Markov E=    -420.2668710     t=   855823.5
Qu     213986 E=     -420.2668448081 steps=  431 RMS= 0.96895E-03 Markov E=    -420.2668710     t=   855824.7
Qu     213987 E=     -406.3650844066 steps=  742 RMS= 0.90297E-03 Markov E=    -420.2668448     t=   855827.2
Qu     213988 E=     -399.8904288369 steps=  630 RMS= 0.90400E-03 Markov E=    -420.2668448     t=   855829.2
Qu     213989 E=     -393.9681226181 steps=  480 RMS= 0.99114E-03 Markov E=    -420.2668448     t=   855830.6
Qu     213990 E=     -417.0667783697 steps=  564 RMS= 0.92352E-03 Markov E=    -420.2668448     t=   855832.4
Qu     213991 E=     -420.2668374677 steps=  448 RMS= 0.79888E-03 Markov E=    -420.2668448     t=   855833.7
Qu     213992 E=     -396.7529590141 steps=  614 RMS= 0.88307E-03 Markov E=    -420.2668375     t=   855835.6
Qu     213993 E=     -420.2668317209 steps=  378 RMS= 0.95751E-03 Markov E=    -420.2668375     t=   855836.7
Qu     213994 E=     -420.2668364730 steps=  511 RMS= 0.95721E-03 Markov E=    -420.2668317     t=   855838.2
Qu     213995 E=     -417.3392885774 steps=  862 RMS= 0.89714E-03 Markov E=    -420.2668365     t=   855841.3
Qu     213996 E=     -400.1894785876 steps=  576 RMS= 0.81751E-03 Markov E=    -420.2668365     t=   855843.1
Qu     213997 E=     -417.0668313459 steps=  589 RMS= 0.89834E-03 Markov E=    -420.2668365     t=   855845.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  213998  did not converge
Qu     213998 E=   557861.1944567562 steps= 5806 RMS= 0.30058E-01 Markov E=    -420.2668365     t=   855871.2
Qu     213999 E=     -420.2668326076 steps=  451 RMS= 0.78266E-03 Markov E=    -420.2668365     t=   855872.5
Qu     214000 E=     -417.3476671818 steps=  574 RMS= 0.99518E-03 Markov E=    -420.2668326     t=   855874.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     214001 E=     -417.3378553709 steps=  491 RMS= 0.90086E-03 Markov E=    -420.2668326     t=   855875.9
Qu     214002 E=     -395.5017633822 steps=  829 RMS= 0.74476E-03 Markov E=    -417.3378554     t=   855878.8
Qu     214003 E=     -410.5600238306 steps=  756 RMS= 0.82433E-03 Markov E=    -417.3378554     t=   855881.4
Qu     214004 E=     -417.3379158456 steps=  450 RMS= 0.95286E-03 Markov E=    -417.3378554     t=   855882.7
Qu     214005 E=     3258.5109934933 steps= 1478 RMS= 0.81538E-03 Markov E=    -417.3379158     t=   855888.4
Qu     214006 E=     -417.2394314400 steps=  390 RMS= 0.88014E-03 Markov E=    -417.3379158     t=   855889.5
Qu     214007 E=     -420.2668479178 steps=  347 RMS= 0.82951E-03 Markov E=    -417.2394314     t=   855890.4
Qu     214008 E=     -411.9488889600 steps=  616 RMS= 0.87894E-03 Markov E=    -420.2668479     t=   855892.4
Qu     214009 E=     -416.1460448791 steps=  734 RMS= 0.78022E-03 Markov E=    -420.2668479     t=   855894.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214010  did not converge
Qu     214010 E=   605374.6533265522 steps= 8989 RMS= 0.50463E-01 Markov E=    -420.2668479     t=   855935.8
Qu     214011 E=     -417.0669487959 steps=  430 RMS= 0.96092E-03 Markov E=    -420.2668479     t=   855937.0
Qu     214012 E=     -420.2668567794 steps=  364 RMS= 0.96259E-03 Markov E=    -420.2668479     t=   855938.0
Qu     214013 E=     -417.3379476349 steps=  481 RMS= 0.90118E-03 Markov E=    -420.2668568     t=   855939.4
Qu     214014 E=     -411.9489307822 steps=  439 RMS= 0.90331E-03 Markov E=    -420.2668568     t=   855940.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214015  did not converge
Qu     214015 E=     -417.3502980323 steps=  990 RMS= 0.99878E-02 Markov E=    -420.2668568     t=   855944.4
Qu     214016 E=     -420.2668363537 steps=  369 RMS= 0.99696E-03 Markov E=    -420.2668568     t=   855945.4
Qu     214017 E=     -420.2668494573 steps=  428 RMS= 0.94889E-03 Markov E=    -420.2668364     t=   855946.6
Qu     214018 E=     -420.2668609733 steps=  389 RMS= 0.81114E-03 Markov E=    -420.2668495     t=   855947.7
Qu     214019 E=     -419.8804175940 steps=  407 RMS= 0.93583E-03 Markov E=    -420.2668610     t=   855948.8
Qu     214020 E=     -417.3378525960 steps=  421 RMS= 0.98485E-03 Markov E=    -420.2668610     t=   855950.0
Qu     214021 E=     -414.0879977476 steps=  867 RMS= 0.56595E-03 Markov E=    -420.2668610     t=   855953.0
Qu     214022 E=     2078.5611428647 steps=  542 RMS= 0.84408E-03 Markov E=    -420.2668610     t=   855954.7
Qu     214023 E=     -417.3379232289 steps=  431 RMS= 0.86462E-03 Markov E=    -420.2668610     t=   855955.9
Qu     214024 E=     -407.2846876231 steps=  722 RMS= 0.71719E-03 Markov E=    -420.2668610     t=   855958.3
Qu     214025 E=     -420.2668541378 steps=  399 RMS= 0.99496E-03 Markov E=    -420.2668610     t=   855959.4
WARNING - Quench  214026  did not converge
Qu     214026 E=  1644848.7666119360 steps=10000 RMS=  4.5881     Markov E=    -420.2668541     t=   856004.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214027  did not converge
Qu     214027 E=   414308.9650821753 steps= 8219 RMS= 0.45278E-01 Markov E=    -420.2668541     t=   856041.6
Qu     214028 E=     -396.8943891643 steps=  471 RMS= 0.84452E-03 Markov E=    -420.2668541     t=   856042.9
Qu     214029 E=     -415.1978483371 steps=  732 RMS= 0.82620E-03 Markov E=    -420.2668541     t=   856045.4
Qu     214030 E=     -410.9291359037 steps=  553 RMS= 0.95798E-03 Markov E=    -420.2668541     t=   856047.1
Qu     214031 E=     2085.2374246918 steps=  848 RMS= 0.86288E-03 Markov E=    -420.2668541     t=   856050.6
Qu     214032 E=     -398.8541600306 steps=  793 RMS= 0.88476E-03 Markov E=    -420.2668541     t=   856053.9
Qu     214033 E=     -398.9009003552 steps=  973 RMS= 0.84732E-03 Markov E=    -420.2668541     t=   856058.1
Qu     214034 E=     -420.2668517179 steps=  349 RMS= 0.77644E-03 Markov E=    -420.2668541     t=   856059.1
Qu     214035 E=     -419.8804645899 steps=  447 RMS= 0.94316E-03 Markov E=    -420.2668517     t=   856060.6
Qu     214036 E=     6791.5787332714 steps=  910 RMS= 0.56158E-03 Markov E=    -419.8804646     t=   856064.3
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     214037 E=     -410.5787498473 steps=  851 RMS= 0.92583E-03 Markov E=    -419.8804646     t=   856068.0
Qu     214038 E=     -419.8804760930 steps=  317 RMS= 0.81686E-03 Markov E=    -419.8804646     t=   856068.8
WARNING - Quench  214039  did not converge
Qu     214039 E=  1734926.7075562180 steps=10000 RMS=  1.0431     Markov E=    -419.8804761     t=   856124.5
Qu     214040 E=     -417.3379260396 steps=  592 RMS= 0.95985E-03 Markov E=    -419.8804761     t=   856126.6
Qu     214041 E=     2082.7259011581 steps=  803 RMS= 0.97082E-03 Markov E=    -419.8804761     t=   856130.0
WARNING - Quench  214042  did not converge
Qu     214042 E=   971036.3984999550 steps=10000 RMS= 0.25974     Markov E=    -419.8804761     t=   856185.2
Qu     214043 E=     -413.5957620040 steps=  612 RMS= 0.99327E-03 Markov E=    -419.8804761     t=   856187.5
Qu     214044 E=     -416.0955999501 steps=  472 RMS= 0.99341E-03 Markov E=    -419.8804761     t=   856189.1
Qu     214045 E=     -413.4974285812 steps=  778 RMS= 0.92498E-03 Markov E=    -416.0956000     t=   856192.2
Qu     214046 E=     -414.8485738037 steps=  799 RMS= 0.72183E-03 Markov E=    -416.0956000     t=   856195.6
Qu     214047 E=     2099.6178400427 steps=  862 RMS= 0.85448E-03 Markov E=    -416.0956000     t=   856199.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214048  did not converge
Qu     214048 E=   557861.0782915163 steps= 7240 RMS= 0.70026E-01 Markov E=    -416.0956000     t=   856239.4
Qu     214049 E=     -416.0955828058 steps=  506 RMS= 0.94369E-03 Markov E=    -416.0956000     t=   856241.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214050  did not converge
Qu     214050 E=     -412.7986184461 steps=  989 RMS= 0.60579E-01 Markov E=    -416.0955828     t=   856245.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     214051 E=     -416.0955973260 steps=  449 RMS= 0.99498E-03 Markov E=    -416.0955828     t=   856247.1
Qu     214052 E=     -401.2280356164 steps=  568 RMS= 0.94099E-03 Markov E=    -416.0955973     t=   856249.2
Qu     214053 E=     -417.0668588068 steps=  702 RMS= 0.93761E-03 Markov E=    -416.0955973     t=   856252.0
Qu     214054 E=     -396.6292273462 steps= 1122 RMS= 0.83749E-03 Markov E=    -417.0668588     t=   856257.1
Qu     214055 E=     -417.0669492809 steps=  506 RMS= 0.91542E-03 Markov E=    -417.0668588     t=   856258.8
Qu     214056 E=     -417.0669702694 steps=  471 RMS= 0.64266E-03 Markov E=    -417.0669493     t=   856260.3
Qu     214057 E=     -417.0669535449 steps=  383 RMS= 0.99469E-03 Markov E=    -417.0669703     t=   856261.5
Qu     214058 E=     -397.6175660397 steps=  647 RMS= 0.58840E-03 Markov E=    -417.0669535     t=   856264.1
Qu     214059 E=     -417.3458376749 steps=  594 RMS= 0.85079E-03 Markov E=    -417.0669535     t=   856266.3
Qu     214060 E=     -417.0692275831 steps=  477 RMS= 0.88855E-03 Markov E=    -417.3458377     t=   856267.8
Qu     214061 E=     -415.3631696122 steps=  526 RMS= 0.84156E-03 Markov E=    -417.3458377     t=   856269.7
Qu     214062 E=     -415.9803623488 steps=  751 RMS= 0.83639E-03 Markov E=    -417.3458377     t=   856272.7
Qu     214063 E=     -420.2668520569 steps=  488 RMS= 0.99212E-03 Markov E=    -415.9803623     t=   856274.4
Qu     214064 E=     -420.2668526142 steps=  406 RMS= 0.96130E-03 Markov E=    -420.2668521     t=   856275.6
Qu     214065 E=     -417.6167871135 steps=  436 RMS= 0.96463E-03 Markov E=    -420.2668526     t=   856277.0
Qu     214066 E=     -398.1374839799 steps=  535 RMS= 0.82347E-03 Markov E=    -420.2668526     t=   856278.9
Qu     214067 E=     -420.2668344631 steps=  316 RMS= 0.82323E-03 Markov E=    -420.2668526     t=   856279.7
Qu     214068 E=     -417.0669781125 steps=  429 RMS= 0.63469E-03 Markov E=    -420.2668345     t=   856281.0
Qu     214069 E=     -409.4630824280 steps=  385 RMS= 0.95667E-03 Markov E=    -420.2668345     t=   856282.2
Qu     214070 E=     -410.7388448822 steps=  733 RMS= 0.88262E-03 Markov E=    -420.2668345     t=   856285.1
Qu     214071 E=     -417.6167866285 steps=  326 RMS= 0.89316E-03 Markov E=    -420.2668345     t=   856286.0
Qu     214072 E=     -417.3379350276 steps=  350 RMS= 0.91120E-03 Markov E=    -420.2668345     t=   856287.0
Qu     214073 E=     -408.1221090197 steps=  419 RMS= 0.97626E-03 Markov E=    -420.2668345     t=   856288.3
Qu     214074 E=     -401.6712923743 steps=  576 RMS= 0.85107E-03 Markov E=    -420.2668345     t=   856290.5
Qu     214075 E=     -420.2668696131 steps=  384 RMS= 0.73886E-03 Markov E=    -420.2668345     t=   856291.6
Qu     214076 E=     -412.0874802890 steps=  484 RMS= 0.97445E-03 Markov E=    -420.2668696     t=   856293.2
Qu     214077 E=     -404.3842201587 steps=  875 RMS= 0.94099E-03 Markov E=    -420.2668696     t=   856296.9
Qu     214078 E=     2085.7552028452 steps=  662 RMS= 0.84863E-03 Markov E=    -420.2668696     t=   856299.5
Qu     214079 E=     -417.0669638246 steps=  463 RMS= 0.93417E-03 Markov E=    -420.2668696     t=   856301.1
Qu     214080 E=     -417.3379307337 steps=  387 RMS= 0.93878E-03 Markov E=    -420.2668696     t=   856302.2
Qu     214081 E=     -399.1977022028 steps=  597 RMS= 0.79535E-03 Markov E=    -420.2668696     t=   856304.4
Qu     214082 E=     -420.2668294488 steps=  355 RMS= 0.98620E-03 Markov E=    -420.2668696     t=   856305.4
Qu     214083 E=     -417.0669686726 steps=  462 RMS= 0.92365E-03 Markov E=    -420.2668294     t=   856306.9
Qu     214084 E=     -394.7301297600 steps=  770 RMS= 0.96533E-03 Markov E=    -420.2668294     t=   856310.1
Qu     214085 E=     -420.2668583559 steps=  318 RMS= 0.92651E-03 Markov E=    -420.2668294     t=   856310.9
Qu     214086 E=     -417.0669769088 steps=  451 RMS= 0.87698E-03 Markov E=    -420.2668584     t=   856312.4
Qu     214087 E=     -399.7724088118 steps=  486 RMS= 0.99791E-03 Markov E=    -420.2668584     t=   856314.0
Qu     214088 E=     -402.9792222731 steps=  429 RMS= 0.95464E-03 Markov E=    -420.2668584     t=   856315.3
Qu     214089 E=     -420.2668488653 steps=  327 RMS= 0.76286E-03 Markov E=    -420.2668584     t=   856316.2
Qu     214090 E=     -381.7540474587 steps= 1151 RMS= 0.92897E-03 Markov E=    -420.2668489     t=   856321.3
Qu     214091 E=     -415.8050023600 steps=  770 RMS= 0.93449E-03 Markov E=    -420.2668489     t=   856324.4
Qu     214092 E=     -417.0669664988 steps=  389 RMS= 0.70659E-03 Markov E=    -420.2668489     t=   856325.6
Qu     214093 E=     -417.0669690746 steps=  398 RMS= 0.76215E-03 Markov E=    -420.2668489     t=   856326.8
Qu     214094 E=     -420.2668680179 steps=  399 RMS= 0.86078E-03 Markov E=    -420.2668489     t=   856327.9
Qu     214095 E=     -417.3379358755 steps=  462 RMS= 0.89610E-03 Markov E=    -420.2668680     t=   856329.5
Qu     214096 E=     -414.0331319947 steps=  492 RMS= 0.90702E-03 Markov E=    -420.2668680     t=   856331.1
Qu     214097 E=     -393.3630988069 steps=  934 RMS= 0.80253E-03 Markov E=    -420.2668680     t=   856335.0
Qu     214098 E=     -417.0669632776 steps=  661 RMS= 0.97820E-03 Markov E=    -420.2668680     t=   856337.6
Qu     214099 E=     -414.1356967186 steps=  617 RMS= 0.94805E-03 Markov E=    -417.0669633     t=   856339.9
Qu     214100 E=     -418.8576946108 steps=  782 RMS= 0.96294E-03 Markov E=    -417.0669633     t=   856343.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     214101 E=     -415.8820105690 steps=  847 RMS= 0.85447E-03 Markov E=    -418.8576946     t=   856346.7
Qu     214102 E=     -404.8737693173 steps=  589 RMS= 0.97242E-03 Markov E=    -418.8576946     t=   856348.9
Qu     214103 E=     -413.5995010039 steps=  469 RMS= 0.86779E-03 Markov E=    -418.8576946     t=   856350.5
Qu     214104 E=     -411.7593644778 steps=  655 RMS= 0.75593E-03 Markov E=    -418.8576946     t=   856353.1
Qu     214105 E=   147622.3034606932 steps= 3064 RMS= 0.92494E-03 Markov E=    -418.8576946     t=   856369.1
Qu     214106 E=     -399.1286298081 steps=  456 RMS= 0.90371E-03 Markov E=    -418.8576946     t=   856370.5
Qu     214107 E=     -418.8576986213 steps=  597 RMS= 0.79470E-03 Markov E=    -418.8576946     t=   856372.8
Qu     214108 E=     -409.1250180230 steps=  487 RMS= 0.94462E-03 Markov E=    -418.8576986     t=   856374.4
Qu     214109 E=     -397.6493754835 steps=  720 RMS= 0.72505E-03 Markov E=    -418.8576986     t=   856377.2
Qu     214110 E=     -412.0949554441 steps=  505 RMS= 0.95221E-03 Markov E=    -418.8576986     t=   856379.0
Qu     214111 E=     -397.9886666215 steps=  643 RMS= 0.83039E-03 Markov E=    -418.8576986     t=   856381.5
Qu     214112 E=     -409.0446892952 steps=  688 RMS= 0.76556E-03 Markov E=    -418.8576986     t=   856384.2
Qu     214113 E=     -418.8576895517 steps=  338 RMS= 0.98352E-03 Markov E=    -418.8576986     t=   856385.1
Qu     214114 E=     2087.8124720187 steps=  638 RMS= 0.59122E-03 Markov E=    -418.8576896     t=   856387.6
Qu     214115 E=     -410.1083721662 steps=  372 RMS= 0.97490E-03 Markov E=    -418.8576896     t=   856388.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214116  did not converge
Qu     214116 E=   147620.0353901132 steps= 3398 RMS= 0.37226E-02 Markov E=    -418.8576896     t=   856406.7
Qu     214117 E=     -416.6421186042 steps=  423 RMS= 0.93397E-03 Markov E=    -418.8576896     t=   856408.0
Qu     214118 E=     -418.8576928793 steps=  445 RMS= 0.80045E-03 Markov E=    -418.8576896     t=   856409.5
Qu     214119 E=     -418.8576952387 steps=  586 RMS= 0.75360E-03 Markov E=    -418.8576929     t=   856411.6
Qu     214120 E=     -395.9065604143 steps=  410 RMS= 0.87064E-03 Markov E=    -418.8576952     t=   856412.9
Qu     214121 E=     -418.8576853364 steps=  349 RMS= 0.94848E-03 Markov E=    -418.8576952     t=   856413.8
Qu     214122 E=     -418.8576928669 steps=  472 RMS= 0.98936E-03 Markov E=    -418.8576853     t=   856415.4
Qu     214123 E=     -404.6753293971 steps=  488 RMS= 0.82913E-03 Markov E=    -418.8576929     t=   856417.0
Qu     214124 E=     -390.8980628613 steps=  514 RMS= 0.98118E-03 Markov E=    -418.8576929     t=   856418.8
Qu     214125 E=     -418.8576794301 steps=  329 RMS= 0.98891E-03 Markov E=    -418.8576929     t=   856419.7
Qu     214126 E=     -418.8576954746 steps=  765 RMS= 0.96002E-03 Markov E=    -418.8576794     t=   856422.8
Qu     214127 E=     -408.1221296781 steps=  476 RMS= 0.97774E-03 Markov E=    -418.8576955     t=   856424.4
Qu     214128 E=     -415.3177819039 steps=  551 RMS= 0.89832E-03 Markov E=    -418.8576955     t=   856426.4
Qu     214129 E=     -402.6270685968 steps= 1161 RMS= 0.97097E-03 Markov E=    -418.8576955     t=   856431.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214130  did not converge
Qu     214130 E=   159598.0767003678 steps= 3314 RMS= 0.17716E-01 Markov E=    -418.8576955     t=   856449.7
Qu     214131 E=     -407.3341488992 steps=  586 RMS= 0.83161E-03 Markov E=    -418.8576955     t=   856451.9
Qu     214132 E=   159598.0767032944 steps= 3266 RMS= 0.91894E-03 Markov E=    -418.8576955     t=   856469.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214133  did not converge
Qu     214133 E=     -409.9072456677 steps=  992 RMS= 0.33956E-01 Markov E=    -418.8576955     t=   856473.6
Qu     214134 E=     -418.8576768151 steps=  352 RMS= 0.91661E-03 Markov E=    -418.8576955     t=   856474.6
Qu     214135 E=     -418.8576848708 steps=  476 RMS= 0.93827E-03 Markov E=    -418.8576768     t=   856476.1
Qu     214136 E=     -410.0647721558 steps=  800 RMS= 0.83986E-03 Markov E=    -418.8576849     t=   856479.5
Qu     214137 E=     -394.8542700575 steps=  485 RMS= 0.64612E-03 Markov E=    -418.8576849     t=   856481.1
Qu     214138 E=     -415.8807947189 steps=  332 RMS= 0.97535E-03 Markov E=    -418.8576849     t=   856482.0
Qu     214139 E=     -413.9628900546 steps=  673 RMS= 0.74986E-03 Markov E=    -418.8576849     t=   856484.7
Qu     214140 E=     -411.9007375095 steps=  411 RMS= 0.87850E-03 Markov E=    -418.8576849     t=   856486.0
Qu     214141 E=     -418.8576837906 steps=  315 RMS= 0.99493E-03 Markov E=    -418.8576849     t=   856486.8
Qu     214142 E=     -408.4237201605 steps=  421 RMS= 0.98890E-03 Markov E=    -418.8576838     t=   856488.1
Qu     214143 E=     -408.3476616672 steps=  385 RMS= 0.98674E-03 Markov E=    -418.8576838     t=   856489.3
Qu     214144 E=     -418.8576865034 steps=  327 RMS= 0.88763E-03 Markov E=    -418.8576838     t=   856490.1
Qu     214145 E=     -412.2722683343 steps=  804 RMS= 0.82230E-03 Markov E=    -418.8576865     t=   856493.5
Qu     214146 E=     -418.8576978694 steps=  584 RMS= 0.88735E-03 Markov E=    -418.8576865     t=   856495.7
Qu     214147 E=     -411.9006826842 steps=  393 RMS= 0.97124E-03 Markov E=    -418.8576979     t=   856496.8
Qu     214148 E=     -411.9007190643 steps=  390 RMS= 0.91094E-03 Markov E=    -418.8576979     t=   856498.0
Qu     214149 E=     -398.4606454281 steps=  605 RMS= 0.93875E-03 Markov E=    -418.8576979     t=   856500.2
Qu     214150 E=     -394.1364503013 steps=  615 RMS= 0.98693E-03 Markov E=    -418.8576979     t=   856502.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     214151 E=     -413.4772317789 steps=  487 RMS= 0.86328E-03 Markov E=    -418.8576979     t=   856504.2
Qu     214152 E=     -410.2210592402 steps=  456 RMS= 0.93552E-03 Markov E=    -418.8576979     t=   856505.7
Qu     214153 E=     -415.8742517889 steps=  549 RMS= 0.88110E-03 Markov E=    -418.8576979     t=   856507.6
Qu     214154 E=     -409.6917293371 steps=  775 RMS= 0.95711E-03 Markov E=    -415.8742518     t=   856510.8
Qu     214155 E=     -407.3391284539 steps=  484 RMS= 0.96572E-03 Markov E=    -415.8742518     t=   856512.4
Qu     214156 E=     -413.4887279822 steps=  966 RMS= 0.87685E-03 Markov E=    -415.8742518     t=   856516.6
Qu     214157 E=     -403.6617745596 steps=  635 RMS= 0.97327E-03 Markov E=    -413.4887280     t=   856519.0
Qu     214158 E=     -412.6481514385 steps=  784 RMS= 0.83069E-03 Markov E=    -413.4887280     t=   856522.3
Qu     214159 E=     -407.7084131885 steps=  665 RMS= 0.85285E-03 Markov E=    -412.6481514     t=   856524.8
Qu     214160 E=     -406.1197883927 steps=  599 RMS= 0.78110E-03 Markov E=    -412.6481514     t=   856527.0
Qu     214161 E=     -412.6580487575 steps=  291 RMS= 0.94326E-03 Markov E=    -412.6481514     t=   856527.8
Qu     214162 E=     -414.9837409301 steps=  662 RMS= 0.87489E-03 Markov E=    -412.6580488     t=   856530.4
Qu     214163 E=     -413.1781244946 steps=  375 RMS= 0.94272E-03 Markov E=    -414.9837409     t=   856531.5
Qu     214164 E=     -415.5865694510 steps=  394 RMS= 0.96150E-03 Markov E=    -414.9837409     t=   856532.7
Qu     214165 E=     -398.4803546820 steps=  488 RMS= 0.94331E-03 Markov E=    -415.5865695     t=   856534.2
Qu     214166 E=     -414.4857926940 steps=  793 RMS= 0.87846E-03 Markov E=    -415.5865695     t=   856537.5
Qu     214167 E=     -408.8832790678 steps=  572 RMS= 0.90737E-03 Markov E=    -414.4857927     t=   856539.6
Qu     214168 E=     -414.5105013336 steps=  524 RMS= 0.97501E-03 Markov E=    -414.4857927     t=   856541.5
Qu     214169 E=     -406.1278956405 steps=  606 RMS= 0.89874E-03 Markov E=    -414.5105013     t=   856543.8
Qu     214170 E=     -409.2835707060 steps=  501 RMS= 0.78978E-03 Markov E=    -414.5105013     t=   856545.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214171  did not converge
Qu     214171 E=   410896.8168858668 steps= 7164 RMS= 0.28042E-02 Markov E=    -414.5105013     t=   856584.2
Qu     214172 E=     -414.5104378146 steps=  316 RMS= 0.93701E-03 Markov E=    -414.5105013     t=   856585.0
Qu     214173 E=     -415.5865482508 steps=  383 RMS= 0.90793E-03 Markov E=    -414.5104378     t=   856586.1
Qu     214174 E=     -406.0616850617 steps=  504 RMS= 0.97110E-03 Markov E=    -415.5865483     t=   856587.8
Qu     214175 E=     -406.5803871866 steps=  576 RMS= 0.76033E-03 Markov E=    -415.5865483     t=   856589.9
Qu     214176 E=     -409.2608291084 steps=  344 RMS= 0.94031E-03 Markov E=    -415.5865483     t=   856590.8
Qu     214177 E=     -409.3333139133 steps=  388 RMS= 0.79748E-03 Markov E=    -415.5865483     t=   856591.9
Qu     214178 E=     3263.7560559959 steps=  561 RMS= 0.99178E-03 Markov E=    -415.5865483     t=   856593.9
Qu     214179 E=     -413.0230164715 steps=  346 RMS= 0.79273E-03 Markov E=    -415.5865483     t=   856594.9
Qu     214180 E=     -414.5104921235 steps=  614 RMS= 0.98139E-03 Markov E=    -415.5865483     t=   856597.2
Qu     214181 E=     -414.5104843264 steps=  491 RMS= 0.99663E-03 Markov E=    -415.5865483     t=   856598.8
Qu     214182 E=     -413.0230297235 steps=  571 RMS= 0.96380E-03 Markov E=    -414.5104843     t=   856600.9
Qu     214183 E=     -413.0230079867 steps=  266 RMS= 0.81849E-03 Markov E=    -413.0230297     t=   856601.6
Qu     214184 E=     -410.7429154640 steps=  343 RMS= 0.88154E-03 Markov E=    -413.0230080     t=   856602.5
Qu     214185 E=     -403.6519931326 steps= 1206 RMS= 0.73359E-03 Markov E=    -413.0230080     t=   856608.0
Qu     214186 E=     -401.7024209626 steps=  911 RMS= 0.86716E-03 Markov E=    -413.0230080     t=   856611.7
Qu     214187 E=     -397.6739360999 steps=  452 RMS= 0.94066E-03 Markov E=    -413.0230080     t=   856613.1
Qu     214188 E=     -411.5557770840 steps=  313 RMS= 0.86892E-03 Markov E=    -413.0230080     t=   856613.9
Qu     214189 E=     -413.0229891401 steps=  316 RMS= 0.92186E-03 Markov E=    -413.0230080     t=   856614.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214190  did not converge
Qu     214190 E=   414816.5406660414 steps= 8181 RMS= 0.40948E-02 Markov E=    -413.0229891     t=   856659.5
Qu     214191 E=     -411.3311378219 steps=  670 RMS= 0.96157E-03 Markov E=    -413.0229891     t=   856662.2
Qu     214192 E=     -413.0230194726 steps=  328 RMS= 0.89942E-03 Markov E=    -413.0229891     t=   856663.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214193  did not converge
Qu     214193 E=   418307.6223830277 steps= 5321 RMS= 0.90011E-02 Markov E=    -413.0230195     t=   856691.8
Qu     214194 E=     -413.0230106277 steps=  348 RMS= 0.77743E-03 Markov E=    -413.0230195     t=   856692.8
Qu     214195 E=     -399.1997556832 steps=  617 RMS= 0.99902E-03 Markov E=    -413.0230106     t=   856695.1
Qu     214196 E=     -405.7134199968 steps=  396 RMS= 0.90699E-03 Markov E=    -413.0230106     t=   856696.2
Qu     214197 E=     -413.0229971911 steps=  320 RMS= 0.88457E-03 Markov E=    -413.0230106     t=   856697.1
Qu     214198 E=     -413.0230049231 steps=  311 RMS= 0.99880E-03 Markov E=    -413.0229972     t=   856697.9
Qu     214199 E=     -400.0466560981 steps= 1159 RMS= 0.74634E-03 Markov E=    -413.0230049     t=   856703.1
Qu     214200 E=     -414.5104973659 steps=  518 RMS= 0.87746E-03 Markov E=    -413.0230049     t=   856704.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
WARNING - Quench  214201  did not converge
Qu     214201 E=   400983.3282036897 steps=10000 RMS= 0.67418E-01 Markov E=    -414.5104974     t=   856759.3
Qu     214202 E=     -414.9837350482 steps=  337 RMS= 0.90408E-03 Markov E=    -414.5104974     t=   856760.2
Qu     214203 E=     -414.9837273224 steps=  431 RMS= 0.93585E-03 Markov E=    -414.9837350     t=   856761.5
Qu     214204 E=     -395.8195039754 steps=  562 RMS= 0.87131E-03 Markov E=    -414.9837273     t=   856763.5
Qu     214205 E=     -412.9962422545 steps=  351 RMS= 0.94029E-03 Markov E=    -414.9837273     t=   856764.4
Qu     214206 E=     -414.9837298080 steps=  321 RMS= 0.91250E-03 Markov E=    -414.9837273     t=   856765.3
Qu     214207 E=     -411.7683559602 steps=  366 RMS= 0.98941E-03 Markov E=    -414.9837298     t=   856766.3
Qu     214208 E=     -414.0464827578 steps=  415 RMS= 0.91075E-03 Markov E=    -414.9837298     t=   856767.6
Qu     214209 E=     -414.5104986639 steps=  459 RMS= 0.97274E-03 Markov E=    -414.0464828     t=   856769.0
Qu     214210 E=     -396.3394190351 steps=  623 RMS= 0.89390E-03 Markov E=    -414.5104987     t=   856771.3
Qu     214211 E=     -395.0835932898 steps=  832 RMS= 0.95972E-03 Markov E=    -414.5104987     t=   856774.7
Qu     214212 E=     -408.1759060279 steps=  832 RMS= 0.90754E-03 Markov E=    -414.5104987     t=   856778.0
Qu     214213 E=     -415.5865686516 steps=  437 RMS= 0.83859E-03 Markov E=    -414.5104987     t=   856779.4
Qu     214214 E=     -414.4897859663 steps=  625 RMS= 0.81726E-03 Markov E=    -415.5865687     t=   856781.7
Qu     214215 E=     -406.0616641397 steps=  668 RMS= 0.87742E-03 Markov E=    -415.5865687     t=   856784.3
Qu     214216 E=     -391.1515083337 steps=  730 RMS= 0.99014E-03 Markov E=    -415.5865687     t=   856787.0
Qu     214217 E=     -408.3396674703 steps=  499 RMS= 0.99793E-03 Markov E=    -415.5865687     t=   856788.7
Qu     214218 E=     -406.0616648443 steps=  550 RMS= 0.99869E-03 Markov E=    -415.5865687     t=   856790.7
Qu     214219 E=     -414.5104838417 steps=  435 RMS= 0.96175E-03 Markov E=    -415.5865687     t=   856792.0
Qu     214220 E=     -404.2254632064 steps=  496 RMS= 0.79501E-03 Markov E=    -414.5104838     t=   856793.7
Qu     214221 E=     -414.5104810530 steps=  681 RMS= 0.81101E-03 Markov E=    -414.5104838     t=   856796.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214222  did not converge
Qu     214222 E=   414818.8936848349 steps= 7075 RMS= 0.31122E-02 Markov E=    -414.5104811     t=   856834.8
Qu     214223 E=     -413.0690214815 steps=  610 RMS= 0.94173E-03 Markov E=    -414.5104811     t=   856837.0
Qu     214224 E=     -414.5104946023 steps=  338 RMS= 0.85204E-03 Markov E=    -414.5104811     t=   856838.0
Qu     214225 E=     -398.4803519275 steps=  501 RMS= 0.95453E-03 Markov E=    -414.5104946     t=   856839.6
Qu     214226 E=     -413.0230248987 steps=  513 RMS= 0.97886E-03 Markov E=    -414.5104946     t=   856841.4
Qu     214227 E=     -408.8083741803 steps=  598 RMS= 0.99296E-03 Markov E=    -413.0230249     t=   856843.5
Qu     214228 E=     -389.9436407456 steps=  441 RMS= 0.83269E-03 Markov E=    -413.0230249     t=   856844.9
Qu     214229 E=     -401.1806249736 steps=  451 RMS= 0.79118E-03 Markov E=    -413.0230249     t=   856846.2
Qu     214230 E=     -405.7342198265 steps=  705 RMS= 0.76136E-03 Markov E=    -413.0230249     t=   856849.0
Qu     214231 E=     -411.6304365152 steps=  514 RMS= 0.98330E-03 Markov E=    -413.0230249     t=   856850.8
Qu     214232 E=     -414.9837291650 steps=  448 RMS= 0.86819E-03 Markov E=    -413.0230249     t=   856852.2
Qu     214233 E=     -413.8136550958 steps=  381 RMS= 0.93041E-03 Markov E=    -414.9837292     t=   856853.3
Qu     214234 E=     -414.9837272263 steps=  415 RMS= 0.97556E-03 Markov E=    -414.9837292     t=   856854.5
Qu     214235 E=     -415.5865652736 steps=  432 RMS= 0.90167E-03 Markov E=    -414.9837272     t=   856855.9
Qu     214236 E=     -404.6958444826 steps=  815 RMS= 0.98806E-03 Markov E=    -415.5865653     t=   856859.2
Qu     214237 E=     -412.0677990789 steps=  484 RMS= 0.87710E-03 Markov E=    -415.5865653     t=   856860.9
Qu     214238 E=     -406.8650534182 steps=  447 RMS= 0.68006E-03 Markov E=    -415.5865653     t=   856862.3
Qu     214239 E=     -406.1278837312 steps=  640 RMS= 0.97637E-03 Markov E=    -415.5865653     t=   856864.7
Qu     214240 E=     -415.5865556164 steps=  338 RMS= 0.97973E-03 Markov E=    -415.5865653     t=   856865.6
Qu     214241 E=     -413.0230100750 steps=  630 RMS= 0.91860E-03 Markov E=    -415.5865556     t=   856868.1
Qu     214242 E=     -415.5865256107 steps=  355 RMS= 0.90206E-03 Markov E=    -415.5865556     t=   856869.1
Qu     214243 E=     -395.1099301695 steps=  829 RMS= 0.76460E-03 Markov E=    -415.5865256     t=   856872.3
Qu     214244 E=     -400.4062482900 steps=  461 RMS= 0.90072E-03 Markov E=    -415.5865256     t=   856873.8
Qu     214245 E=     -398.4803320905 steps=  808 RMS= 0.97430E-03 Markov E=    -415.5865256     t=   856877.1
Qu     214246 E=     -397.6740856930 steps=  720 RMS= 0.97730E-03 Markov E=    -415.5865256     t=   856879.8
Qu     214247 E=     -415.5865653041 steps=  358 RMS= 0.84534E-03 Markov E=    -415.5865256     t=   856880.8
Qu     214248 E=     -415.5865434144 steps=  458 RMS= 0.98542E-03 Markov E=    -415.5865653     t=   856882.3
Qu     214249 E=     -393.3316626855 steps=  860 RMS= 0.99865E-03 Markov E=    -415.5865434     t=   856885.9
Qu     214250 E=     -409.9434052345 steps=  574 RMS= 0.78914E-03 Markov E=    -415.5865434     t=   856888.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     214251 E=     -380.7813083625 steps=  935 RMS= 0.89165E-03 Markov E=    -415.5865434     t=   856891.9
Qu     214252 E=     -415.5865540550 steps=  390 RMS= 0.85622E-03 Markov E=    -415.5865434     t=   856893.1
Qu     214253 E=     -410.3507788926 steps=  456 RMS= 0.78408E-03 Markov E=    -415.5865541     t=   856894.5
Qu     214254 E=     -411.8088387685 steps=  362 RMS= 0.93019E-03 Markov E=    -415.5865541     t=   856895.6
Qu     214255 E=     -411.4290718213 steps=  795 RMS= 0.68744E-03 Markov E=    -411.8088388     t=   856898.8
Qu     214256 E=     -394.6881487709 steps=  630 RMS= 0.87195E-03 Markov E=    -411.8088388     t=   856901.1
Qu     214257 E=     -415.5865695423 steps=  484 RMS= 0.72167E-03 Markov E=    -411.8088388     t=   856902.7
Qu     214258 E=     -415.5865600271 steps=  291 RMS= 0.88797E-03 Markov E=    -415.5865695     t=   856903.5
Qu     214259 E=     -398.4803563739 steps=  575 RMS= 0.86782E-03 Markov E=    -415.5865600     t=   856905.5
Qu     214260 E=     -414.5104945085 steps=  358 RMS= 0.82197E-03 Markov E=    -415.5865600     t=   856906.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214261  did not converge
Qu     214261 E=   414818.4791073984 steps= 5516 RMS= 0.10282E-01 Markov E=    -415.5865600     t=   856936.1
Qu     214262 E=     -406.1279017396 steps=  607 RMS= 0.49258E-03 Markov E=    -415.5865600     t=   856938.3
Qu     214263 E=     -411.7683561695 steps=  364 RMS= 0.53481E-03 Markov E=    -415.5865600     t=   856939.4
Qu     214264 E=     -412.7677606542 steps=  454 RMS= 0.94031E-03 Markov E=    -415.5865600     t=   856940.8
Qu     214265 E=     -409.7250738113 steps=  660 RMS= 0.91147E-03 Markov E=    -415.5865600     t=   856943.4
Qu     214266 E=     -414.5104923600 steps=  526 RMS= 0.91961E-03 Markov E=    -415.5865600     t=   856945.3
Qu     214267 E=     -414.5105033254 steps=  451 RMS= 0.85963E-03 Markov E=    -414.5104924     t=   856946.8
Qu     214268 E=     -414.5104771928 steps=  288 RMS= 0.98689E-03 Markov E=    -414.5105033     t=   856947.5
Qu     214269 E=     -398.8776604499 steps=  409 RMS= 0.98923E-03 Markov E=    -414.5104772     t=   856948.8
Qu     214270 E=     -412.7443352659 steps=  482 RMS= 0.94993E-03 Markov E=    -414.5104772     t=   856950.4
Qu     214271 E=     -414.5104997545 steps=  371 RMS= 0.90891E-03 Markov E=    -414.5104772     t=   856951.5
Qu     214272 E=     -400.9429191699 steps=  401 RMS= 0.99166E-03 Markov E=    -414.5104998     t=   856952.7
Qu     214273 E=     -370.5859377403 steps=  899 RMS= 0.83428E-03 Markov E=    -414.5104998     t=   856956.5
Qu     214274 E=     -379.2522222119 steps=  889 RMS= 0.91294E-03 Markov E=    -414.5104998     t=   856960.3
Qu     214275 E=     -411.5557741035 steps=  336 RMS= 0.77509E-03 Markov E=    -414.5104998     t=   856961.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214276  did not converge
Qu     214276 E=   148049.6083036642 steps= 4709 RMS= 0.22510E-02 Markov E=    -414.5104998     t=   856985.8
Qu     214277 E=     -409.7455008240 steps=  413 RMS= 0.99264E-03 Markov E=    -414.5104998     t=   856987.0
Qu     214278 E=     -403.4550057217 steps=  614 RMS= 0.83034E-03 Markov E=    -414.5104998     t=   856989.3
Qu     214279 E=     -411.7155620985 steps=  482 RMS= 0.99714E-03 Markov E=    -414.5104998     t=   856990.9
Qu     214280 E=     -404.2523471525 steps=  756 RMS= 0.91716E-03 Markov E=    -414.5104998     t=   856993.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214281  did not converge
Qu     214281 E=   565025.0880787113 steps= 6419 RMS= 0.18534E-01 Markov E=    -414.5104998     t=   857028.1
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     214282 E=     -401.1387219129 steps=  645 RMS= 0.91855E-03 Markov E=    -414.5104998     t=   857030.5
Qu     214283 E=     -414.5104862989 steps=  379 RMS= 0.99805E-03 Markov E=    -414.5104998     t=   857031.6
Qu     214284 E=     -412.1638428897 steps=  440 RMS= 0.96801E-03 Markov E=    -414.5104863     t=   857033.0
Qu     214285 E=     -397.1085897361 steps=  742 RMS= 0.79639E-03 Markov E=    -414.5104863     t=   857035.8
Qu     214286 E=     -411.7155513795 steps=  363 RMS= 0.93967E-03 Markov E=    -414.5104863     t=   857036.8
Qu     214287 E=     -413.0900750557 steps=  597 RMS= 0.92590E-03 Markov E=    -411.7155514     t=   857039.0
Qu     214288 E=     -411.1941807058 steps=  467 RMS= 0.90445E-03 Markov E=    -413.0900751     t=   857040.5
Qu     214289 E=     -415.5865611154 steps=  644 RMS= 0.90981E-03 Markov E=    -413.0900751     t=   857043.4
Qu     214290 E=     -415.5865563856 steps=  357 RMS= 0.92989E-03 Markov E=    -415.5865611     t=   857044.4
Qu     214291 E=     -415.5865451387 steps=  367 RMS= 0.96337E-03 Markov E=    -415.5865564     t=   857045.4
Qu     214292 E=     -415.5865564651 steps=  371 RMS= 0.89286E-03 Markov E=    -415.5865451     t=   857046.5
Qu     214293 E=     -406.6500201770 steps=  508 RMS= 0.97321E-03 Markov E=    -415.5865565     t=   857048.2
Qu     214294 E=     -415.5865649981 steps=  390 RMS= 0.89786E-03 Markov E=    -415.5865565     t=   857049.4
Qu     214295 E=     -392.5293310977 steps=  481 RMS= 0.92372E-03 Markov E=    -415.5865650     t=   857050.9
WARNING - Quench  214296  did not converge
Qu     214296 E=   413664.4232552728 steps=10000 RMS= 0.23652     Markov E=    -415.5865650     t=   857105.1
Qu     214297 E=     -415.5865508146 steps=  314 RMS= 0.76522E-03 Markov E=    -415.5865650     t=   857106.0
Qu     214298 E=     -407.5141613966 steps=  731 RMS= 0.92807E-03 Markov E=    -415.5865508     t=   857109.0
Qu     214299 E=     -414.5104948856 steps=  474 RMS= 0.96181E-03 Markov E=    -415.5865508     t=   857110.6
Qu     214300 E=     -415.5865673438 steps=  509 RMS= 0.98538E-03 Markov E=    -414.5104949     t=   857112.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     214301 E=     -415.5865615333 steps=  362 RMS= 0.89564E-03 Markov E=    -415.5865673     t=   857113.4
Qu     214302 E=     -412.0817847597 steps=  397 RMS= 0.94414E-03 Markov E=    -415.5865615     t=   857114.6
Qu     214303 E=     -389.1836182244 steps=  543 RMS= 0.94009E-03 Markov E=    -412.0817848     t=   857116.5
Qu     214304 E=     -401.3914289932 steps=  652 RMS= 0.76687E-03 Markov E=    -412.0817848     t=   857119.0
Qu     214305 E=     -383.9349439164 steps=  782 RMS= 0.73064E-03 Markov E=    -412.0817848     t=   857122.2
Qu     214306 E=     -412.0817896778 steps=  329 RMS= 0.88692E-03 Markov E=    -412.0817848     t=   857123.1
Qu     214307 E=     -402.5171620669 steps=  502 RMS= 0.94864E-03 Markov E=    -412.0817897     t=   857124.8
Qu     214308 E=     -411.6437415676 steps=  694 RMS= 0.86108E-03 Markov E=    -412.0817897     t=   857127.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214309  did not converge
Qu     214309 E=   400968.9927619779 steps= 5518 RMS= 0.12614E-01 Markov E=    -412.0817897     t=   857158.2
Qu     214310 E=     -411.0348622781 steps=  508 RMS= 0.96892E-03 Markov E=    -412.0817897     t=   857159.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214311  did not converge
Qu     214311 E=   400983.9165769369 steps= 6780 RMS= 0.47131E-02 Markov E=    -411.0348623     t=   857197.6
Qu     214312 E=     -402.5171654061 steps=  680 RMS= 0.87071E-03 Markov E=    -411.0348623     t=   857200.2
Qu     214313 E=     -402.7351885981 steps=  774 RMS= 0.70815E-03 Markov E=    -411.0348623     t=   857203.4
Qu     214314 E=     -396.6675023068 steps=  670 RMS= 0.99844E-03 Markov E=    -411.0348623     t=   857206.0
Qu     214315 E=     -413.6047887623 steps=  396 RMS= 0.94373E-03 Markov E=    -411.0348623     t=   857207.2
Qu     214316 E=     -393.6067878666 steps=  973 RMS= 0.85415E-03 Markov E=    -413.6047888     t=   857211.3
Qu     214317 E=     -405.8509934890 steps=  697 RMS= 0.99279E-03 Markov E=    -413.6047888     t=   857214.1
Qu     214318 E=     -414.9873557087 steps=  366 RMS= 0.77070E-03 Markov E=    -413.6047888     t=   857215.1
Qu     214319 E=     -398.0365014386 steps=  534 RMS= 0.91192E-03 Markov E=    -414.9873557     t=   857217.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214320  did not converge
Qu     214320 E=     -410.3262316131 steps=  991 RMS= 0.17861E-02 Markov E=    -414.9873557     t=   857221.5
Qu     214321 E=     -396.7154687575 steps=  881 RMS= 0.99469E-03 Markov E=    -414.9873557     t=   857225.2
Qu     214322 E=     -412.0421373509 steps=  337 RMS= 0.94407E-03 Markov E=    -414.9873557     t=   857226.1
Qu     214323 E=     -394.5033483520 steps=  751 RMS= 0.68772E-03 Markov E=    -414.9873557     t=   857229.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214324  did not converge
Qu     214324 E=  1865457.7136363860 steps= 9545 RMS= 0.24747E-01 Markov E=    -414.9873557     t=   857282.3
Qu     214325 E=     -414.9873174666 steps=  432 RMS= 0.96034E-03 Markov E=    -414.9873557     t=   857283.7
Qu     214326 E=     -405.8514131280 steps=  924 RMS= 0.86007E-03 Markov E=    -414.9873175     t=   857287.7
Qu     214327 E=     -414.0229861197 steps=  519 RMS= 0.65583E-03 Markov E=    -414.9873175     t=   857289.6
Qu     214328 E=     -403.8391814670 steps=  492 RMS= 0.98734E-03 Markov E=    -414.0229861     t=   857291.2
Qu     214329 E=     -405.6202100838 steps=  764 RMS= 0.98168E-03 Markov E=    -414.0229861     t=   857294.4
Qu     214330 E=     -405.9251457317 steps=  745 RMS= 0.58366E-03 Markov E=    -414.0229861     t=   857297.4
Qu     214331 E=     -405.4523942209 steps=  730 RMS= 0.79614E-03 Markov E=    -414.0229861     t=   857300.4
Qu     214332 E=     -414.9873593533 steps=  424 RMS= 0.87830E-03 Markov E=    -414.0229861     t=   857301.7
Qu     214333 E=     -414.9873366048 steps=  354 RMS= 0.90541E-03 Markov E=    -414.9873594     t=   857302.7
Qu     214334 E=     -414.9873526761 steps=  427 RMS= 0.71448E-03 Markov E=    -414.9873366     t=   857304.0
Qu     214335 E=     -410.4854819504 steps=  431 RMS= 0.84127E-03 Markov E=    -414.9873527     t=   857305.4
Qu     214336 E=     -414.9873616785 steps=  590 RMS= 0.97183E-03 Markov E=    -414.9873527     t=   857307.7
Qu     214337 E=     -385.9240781402 steps=  752 RMS= 0.87134E-03 Markov E=    -414.9873617     t=   857310.7
Qu     214338 E=     -414.0229881667 steps=  476 RMS= 0.97827E-03 Markov E=    -414.9873617     t=   857312.3
Qu     214339 E=     -414.9873427313 steps=  352 RMS= 0.82913E-03 Markov E=    -414.9873617     t=   857313.3
Qu     214340 E=     -405.8510225879 steps=  566 RMS= 0.88806E-03 Markov E=    -414.9873427     t=   857315.4
Qu     214341 E=     -396.0098920791 steps=  868 RMS= 0.93513E-03 Markov E=    -414.9873427     t=   857319.2
Qu     214342 E=     -382.2360848355 steps=  963 RMS= 0.88393E-03 Markov E=    -414.9873427     t=   857323.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214343  did not converge
Qu     214343 E=     -408.6472094031 steps=  987 RMS= 0.50629E-01 Markov E=    -414.9873427     t=   857328.0
Qu     214344 E=     -401.7143476511 steps=  462 RMS= 0.98606E-03 Markov E=    -414.9873427     t=   857329.4
Qu     214345 E=     -414.9873493562 steps=  324 RMS= 0.89415E-03 Markov E=    -414.9873427     t=   857330.3
Qu     214346 E=     -405.8510250998 steps=  634 RMS= 0.94862E-03 Markov E=    -414.9873494     t=   857332.8
Qu     214347 E=     -394.8924496620 steps=  487 RMS= 0.89862E-03 Markov E=    -414.9873494     t=   857334.4
Qu     214348 E=     -405.8509821873 steps=  712 RMS= 0.74444E-03 Markov E=    -414.9873494     t=   857337.3
Qu     214349 E=     -413.9614663696 steps=  446 RMS= 0.95079E-03 Markov E=    -414.9873494     t=   857338.7
Qu     214350 E=     -413.2897591620 steps=  545 RMS= 0.88574E-03 Markov E=    -413.9614664     t=   857340.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     214351 E=     -413.9074063410 steps=  330 RMS= 0.88157E-03 Markov E=    -413.2897592     t=   857341.6
Qu     214352 E=     -401.2337426235 steps=  728 RMS= 0.94717E-03 Markov E=    -413.9074063     t=   857344.5
Qu     214353 E=     -396.6324035156 steps=  837 RMS= 0.79477E-03 Markov E=    -413.9074063     t=   857348.1
Qu     214354 E=     -412.8210257423 steps=  688 RMS= 0.78832E-03 Markov E=    -413.9074063     t=   857350.9
Qu     214355 E=     -411.6440225687 steps=  678 RMS= 0.87466E-03 Markov E=    -413.9074063     t=   857353.6
Qu     214356 E=     -413.9074639697 steps=  341 RMS= 0.93611E-03 Markov E=    -413.9074063     t=   857354.6
Qu     214357 E=     -398.7826315330 steps=  660 RMS= 0.93820E-03 Markov E=    -413.9074640     t=   857357.1
Qu     214358 E=     -388.8100574351 steps=  531 RMS= 0.77775E-03 Markov E=    -413.9074640     t=   857359.0
Qu     214359 E=     -411.5630212329 steps=  677 RMS= 0.97450E-03 Markov E=    -413.9074640     t=   857361.7
Qu     214360 E=     -411.6437400564 steps=  400 RMS= 0.92539E-03 Markov E=    -411.5630212     t=   857362.9
Qu     214361 E=     -397.6242941885 steps=  757 RMS= 0.88362E-03 Markov E=    -411.6437401     t=   857366.0
Qu     214362 E=     -390.5981591101 steps=  724 RMS= 0.90308E-03 Markov E=    -411.6437401     t=   857368.9
Qu     214363 E=     -409.9448696651 steps=  458 RMS= 0.95252E-03 Markov E=    -411.6437401     t=   857370.4
Qu     214364 E=     -412.2612167143 steps=  623 RMS= 0.93913E-03 Markov E=    -411.6437401     t=   857372.8
Qu     214365 E=     -394.1339474266 steps= 1024 RMS= 0.90150E-03 Markov E=    -412.2612167     t=   857377.4
Qu     214366 E=     -404.3895914405 steps=  633 RMS= 0.76047E-03 Markov E=    -412.2612167     t=   857379.9
Qu     214367 E=     -405.9165693727 steps=  316 RMS= 0.84806E-03 Markov E=    -412.2612167     t=   857380.7
Qu     214368 E=     -404.5883827697 steps=  827 RMS= 0.69614E-03 Markov E=    -412.2612167     t=   857384.3
Qu     214369 E=     2786.4774961397 steps= 1061 RMS= 0.86142E-03 Markov E=    -412.2612167     t=   857389.1
Qu     214370 E=     -404.9743365380 steps=  575 RMS= 0.87196E-03 Markov E=    -412.2612167     t=   857391.2
Qu     214371 E=     -412.1295933072 steps=  739 RMS= 0.71818E-03 Markov E=    -412.2612167     t=   857394.2
Qu     214372 E=     -397.6335540644 steps=  882 RMS= 0.97710E-03 Markov E=    -412.1295933     t=   857397.9
Qu     214373 E=     -402.7139850359 steps=  948 RMS= 0.63354E-03 Markov E=    -412.1295933     t=   857402.1
Qu     214374 E=     -412.1295526094 steps=  409 RMS= 0.87850E-03 Markov E=    -412.1295933     t=   857403.3
Qu     214375 E=     -405.6217134868 steps=  644 RMS= 0.80838E-03 Markov E=    -412.1295526     t=   857405.7
Qu     214376 E=     -405.6072506136 steps=  458 RMS= 0.91973E-03 Markov E=    -412.1295526     t=   857407.2
Qu     214377 E=     -397.4489623940 steps=  978 RMS= 0.61081E-03 Markov E=    -412.1295526     t=   857411.7
Qu     214378 E=     -407.0721773231 steps=  542 RMS= 0.99697E-03 Markov E=    -412.1295526     t=   857413.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214379  did not converge
Qu     214379 E=   403308.9857462909 steps= 5432 RMS= 0.34899E-01 Markov E=    -412.1295526     t=   857444.2
Qu     214380 E=     -408.4238553765 steps=  474 RMS= 0.73942E-03 Markov E=    -412.1295526     t=   857445.8
Qu     214381 E=     -403.9711182495 steps=  844 RMS= 0.77161E-03 Markov E=    -412.1295526     t=   857449.4
WARNING - Quench  214382  did not converge
Qu     214382 E=  2935648.9078170880 steps=10000 RMS=  20.318     Markov E=    -412.1295526     t=   857506.4
Qu     214383 E=     -395.2117739076 steps=  719 RMS= 0.96530E-03 Markov E=    -412.1295526     t=   857509.4
Qu     214384 E=     -411.1142370179 steps=  547 RMS= 0.87723E-03 Markov E=    -412.1295526     t=   857511.4
Qu     214385 E=     -400.4738968037 steps=  565 RMS= 0.98846E-03 Markov E=    -412.1295526     t=   857513.4
Qu     214386 E=     -411.5130143831 steps=  391 RMS= 0.94441E-03 Markov E=    -412.1295526     t=   857514.6
WARNING - Quench  214387  did not converge
Qu     214387 E=   996460.5011964542 steps=10000 RMS= 0.11458     Markov E=    -411.5130144     t=   857571.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214388  did not converge
Qu     214388 E=   557870.2046804610 steps= 3761 RMS= 0.42308E-02 Markov E=    -411.5130144     t=   857592.1
Qu     214389 E=     -411.5129976003 steps=  410 RMS= 0.97577E-03 Markov E=    -411.5130144     t=   857593.3
Qu     214390 E=     -394.4488217344 steps=  704 RMS= 0.85685E-03 Markov E=    -411.5129976     t=   857596.1
Qu     214391 E=     -382.6110148343 steps= 1046 RMS= 0.63060E-03 Markov E=    -411.5129976     t=   857600.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214392  did not converge
Qu     214392 E=   557858.8116047451 steps= 9478 RMS= 0.15886E-01 Markov E=    -411.5129976     t=   857654.0
Qu     214393 E=     -407.0362579356 steps=  819 RMS= 0.75357E-03 Markov E=    -411.5129976     t=   857657.3
Qu     214394 E=     -413.0255064642 steps=  857 RMS= 0.96824E-03 Markov E=    -411.5129976     t=   857661.0
Qu     214395 E=     -417.2800483331 steps=  914 RMS= 0.95292E-03 Markov E=    -413.0255065     t=   857664.9
Qu     214396 E=     -417.5563957000 steps=  472 RMS= 0.96703E-03 Markov E=    -417.2800483     t=   857666.5
Qu     214397 E=     -417.5561514987 steps=  361 RMS= 0.93610E-03 Markov E=    -417.5563957     t=   857667.6
Qu     214398 E=     -414.9804075843 steps=  563 RMS= 0.61551E-03 Markov E=    -417.5561515     t=   857669.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214399  did not converge
Qu     214399 E=     -401.0499786161 steps=  998 RMS= 0.60199E-02 Markov E=    -417.5561515     t=   857674.1
Qu     214400 E=     -402.0747074865 steps=  509 RMS= 0.93440E-03 Markov E=    -417.5561515     t=   857675.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     214401 E=     -413.9849095050 steps=  432 RMS= 0.96214E-03 Markov E=    -417.5561515     t=   857677.3
Qu     214402 E=     -418.1188017934 steps=  440 RMS= 0.94123E-03 Markov E=    -417.5561515     t=   857678.7
Qu     214403 E=     -408.4108636189 steps=  529 RMS= 0.96329E-03 Markov E=    -418.1188018     t=   857680.6
Qu     214404 E=     -413.7601558471 steps=  476 RMS= 0.88272E-03 Markov E=    -418.1188018     t=   857682.1
Qu     214405 E=     -414.9128650684 steps=  458 RMS= 0.93981E-03 Markov E=    -418.1188018     t=   857683.6
Qu     214406 E=     -392.8392213362 steps=  766 RMS= 0.67400E-03 Markov E=    -418.1188018     t=   857686.7
Qu     214407 E=     -408.3517449266 steps=  738 RMS= 0.90194E-03 Markov E=    -418.1188018     t=   857689.7
Qu     214408 E=     -417.1355231948 steps=  982 RMS= 0.71448E-03 Markov E=    -418.1188018     t=   857693.9
Qu     214409 E=     -401.1574379241 steps=  851 RMS= 0.87988E-03 Markov E=    -417.1355232     t=   857697.5
Qu     214410 E=     -418.1188098659 steps=  385 RMS= 0.93299E-03 Markov E=    -417.1355232     t=   857698.6
Qu     214411 E=     -410.5495194506 steps=  580 RMS= 0.87742E-03 Markov E=    -418.1188099     t=   857700.7
Qu     214412 E=     -410.5495186242 steps=  721 RMS= 0.94081E-03 Markov E=    -418.1188099     t=   857703.7
Qu     214413 E=     -414.0092490029 steps=  373 RMS= 0.86929E-03 Markov E=    -418.1188099     t=   857704.8
Qu     214414 E=     -410.5494877920 steps=  753 RMS= 0.85334E-03 Markov E=    -418.1188099     t=   857708.0
Qu     214415 E=     -418.0967227215 steps=  435 RMS= 0.98216E-03 Markov E=    -418.1188099     t=   857709.4
Qu     214416 E=     -403.2880030694 steps=  910 RMS= 0.96572E-03 Markov E=    -418.0967227     t=   857713.4
Qu     214417 E=     -404.6026498425 steps=  587 RMS= 0.82802E-03 Markov E=    -418.0967227     t=   857715.6
Qu     214418 E=     -398.4043471806 steps=  485 RMS= 0.96009E-03 Markov E=    -418.0967227     t=   857717.3
Qu     214419 E=     -410.4788740424 steps=  687 RMS= 0.56724E-03 Markov E=    -418.0967227     t=   857720.2
Qu     214420 E=     -412.7509304226 steps=  913 RMS= 0.70811E-03 Markov E=    -418.0967227     t=   857724.2
Qu     214421 E=     -414.2880604845 steps=  435 RMS= 0.89509E-03 Markov E=    -418.0967227     t=   857725.6
Qu     214422 E=     -418.0967033674 steps=  365 RMS= 0.76961E-03 Markov E=    -418.0967227     t=   857726.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214423  did not converge
Qu     214423 E=   165131.0627123719 steps= 4530 RMS= 0.18047E-02 Markov E=    -418.0967034     t=   857751.8
Qu     214424 E=     -418.7889137037 steps=  425 RMS= 0.85154E-03 Markov E=    -418.0967034     t=   857753.1
Qu     214425 E=     2096.0935169950 steps=  554 RMS= 0.96274E-03 Markov E=    -418.7889137     t=   857755.1
Qu     214426 E=     -413.4054282108 steps=  654 RMS= 0.80058E-03 Markov E=    -418.7889137     t=   857757.6
Qu     214427 E=     -394.4667027451 steps=  490 RMS= 0.82642E-03 Markov E=    -418.7889137     t=   857759.3
Qu     214428 E=     -407.6009855248 steps=  486 RMS= 0.88442E-03 Markov E=    -418.7889137     t=   857760.8
Qu     214429 E=     -416.0968697625 steps=  414 RMS= 0.87880E-03 Markov E=    -418.7889137     t=   857762.1
Qu     214430 E=     -418.7889222464 steps=  377 RMS= 0.97573E-03 Markov E=    -418.7889137     t=   857763.2
Qu     214431 E=     -416.8765500504 steps=  665 RMS= 0.89469E-03 Markov E=    -418.7889222     t=   857765.8
Qu     214432 E=     -418.7889294281 steps=  420 RMS= 0.98832E-03 Markov E=    -418.7889222     t=   857767.1
Qu     214433 E=     -419.0296699040 steps=  434 RMS= 0.97779E-03 Markov E=    -418.7889294     t=   857768.4
Qu     214434 E=     -419.0296656759 steps=  372 RMS= 0.91133E-03 Markov E=    -419.0296699     t=   857769.5
Qu     214435 E=     -387.1572074012 steps=  753 RMS= 0.81052E-03 Markov E=    -419.0296657     t=   857772.4
Qu     214436 E=     -409.2529435573 steps=  488 RMS= 0.97168E-03 Markov E=    -419.0296657     t=   857774.1
Qu     214437 E=     -412.5339655312 steps=  437 RMS= 0.99670E-03 Markov E=    -419.0296657     t=   857775.4
Qu     214438 E=     -399.3425236407 steps=  804 RMS= 0.94758E-03 Markov E=    -419.0296657     t=   857778.8
Qu     214439 E=     -410.1366602505 steps=  701 RMS= 0.97387E-03 Markov E=    -419.0296657     t=   857781.5
Qu     214440 E=     -419.0296698237 steps=  422 RMS= 0.86425E-03 Markov E=    -419.0296657     t=   857782.8
Qu     214441 E=     -396.9002896306 steps=  797 RMS= 0.98404E-03 Markov E=    -419.0296698     t=   857786.0
Qu     214442 E=     -404.5759961327 steps= 1116 RMS= 0.72776E-03 Markov E=    -419.0296698     t=   857790.9
Qu     214443 E=     3297.8923213219 steps=  610 RMS= 0.91637E-03 Markov E=    -419.0296698     t=   857793.2
Qu     214444 E=     -401.8865491963 steps=  733 RMS= 0.93276E-03 Markov E=    -419.0296698     t=   857796.1
Qu     214445 E=     -419.0295961550 steps=  394 RMS= 0.97646E-03 Markov E=    -419.0296698     t=   857797.3
Qu     214446 E=     -397.7297112904 steps=  693 RMS= 0.89457E-03 Markov E=    -419.0295962     t=   857799.9
Qu     214447 E=     -419.0296503346 steps=  440 RMS= 0.98779E-03 Markov E=    -419.0295962     t=   857801.3
Qu     214448 E=     -419.9861733153 steps=  762 RMS= 0.76037E-03 Markov E=    -419.0296503     t=   857804.5
Qu     214449 E=     -412.3128702864 steps=  438 RMS= 0.84541E-03 Markov E=    -419.9861733     t=   857805.8
Qu     214450 E=     -419.9861641023 steps=  442 RMS= 0.89633E-03 Markov E=    -419.9861733     t=   857807.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     214451 E=     -405.6634600973 steps=  452 RMS= 0.95544E-03 Markov E=    -419.9861641     t=   857808.7
Qu     214452 E=     -408.3515636205 steps=  496 RMS= 0.92068E-03 Markov E=    -419.9861641     t=   857810.3
Qu     214453 E=     -412.3128595899 steps=  640 RMS= 0.99204E-03 Markov E=    -419.9861641     t=   857812.8
Qu     214454 E=     -399.3445517105 steps=  575 RMS= 0.62309E-03 Markov E=    -419.9861641     t=   857814.8
Qu     214455 E=     -417.9240552094 steps=  388 RMS= 0.94531E-03 Markov E=    -419.9861641     t=   857816.0
Qu     214456 E=     -394.6189077129 steps=  628 RMS= 0.80922E-03 Markov E=    -419.9861641     t=   857818.3
Qu     214457 E=     -390.9025150738 steps=  618 RMS= 0.76208E-03 Markov E=    -419.9861641     t=   857820.5
Qu     214458 E=     -419.9861589314 steps=  416 RMS= 0.93925E-03 Markov E=    -419.9861641     t=   857821.8
Qu     214459 E=     -410.6279170186 steps=  480 RMS= 0.93667E-03 Markov E=    -419.9861589     t=   857823.4
Qu     214460 E=     3298.0764343455 steps=  967 RMS= 0.90964E-03 Markov E=    -419.9861589     t=   857827.5
Qu     214461 E=     -400.8330634168 steps=  583 RMS= 0.91115E-03 Markov E=    -419.9861589     t=   857829.7
Qu     214462 E=     -419.9859988769 steps=  347 RMS= 0.99799E-03 Markov E=    -419.9861589     t=   857830.7
Qu     214463 E=     3297.7430493269 steps=  656 RMS= 0.84972E-03 Markov E=    -419.9859989     t=   857833.2
Qu     214464 E=     -414.3203267140 steps=  735 RMS= 0.76133E-03 Markov E=    -419.9859989     t=   857836.2
Qu     214465 E=     -410.3819689292 steps=  948 RMS= 0.64429E-03 Markov E=    -419.9859989     t=   857840.2
Qu     214466 E=     2096.6421343555 steps=  602 RMS= 0.92247E-03 Markov E=    -419.9859989     t=   857842.4
Qu     214467 E=     -420.5036626208 steps=  404 RMS= 0.81804E-03 Markov E=    -419.9859989     t=   857843.7
Qu     214468 E=     -409.5194606000 steps=  532 RMS= 0.84746E-03 Markov E=    -420.5036626     t=   857845.5
Qu     214469 E=     -416.8078132061 steps=  420 RMS= 0.91656E-03 Markov E=    -420.5036626     t=   857846.8
Qu     214470 E=     -408.1973338477 steps=  424 RMS= 0.88906E-03 Markov E=    -420.5036626     t=   857848.1
Qu     214471 E=     -407.1154858952 steps=  461 RMS= 0.93378E-03 Markov E=    -420.5036626     t=   857849.6
Qu     214472 E=     -420.5037401742 steps=  654 RMS= 0.39418E-03 Markov E=    -420.5036626     t=   857852.1
Qu     214473 E=     -420.5037159651 steps=  469 RMS= 0.96360E-03 Markov E=    -420.5037402     t=   857853.6
Qu     214474 E=     -409.0076003902 steps=  500 RMS= 0.93250E-03 Markov E=    -420.5037160     t=   857855.3
WARNING - Quench  214475  did not converge
Qu     214475 E=  1032249.5887812510 steps=10000 RMS= 0.12706     Markov E=    -420.5037160     t=   857909.3
Qu     214476 E=     -411.6825341730 steps=  413 RMS= 0.97238E-03 Markov E=    -420.5037160     t=   857910.6
Qu     214477 E=     -416.8078061145 steps=  403 RMS= 0.97937E-03 Markov E=    -420.5037160     t=   857911.8
Qu     214478 E=     -406.7049654355 steps=  429 RMS= 0.88477E-03 Markov E=    -420.5037160     t=   857913.1
Qu     214479 E=     -417.1169533087 steps=  526 RMS= 0.88000E-03 Markov E=    -420.5037160     t=   857914.9
Qu     214480 E=     -415.7962128395 steps=  719 RMS= 0.95412E-03 Markov E=    -420.5037160     t=   857917.8
Qu     214481 E=     -398.8772109204 steps=  553 RMS= 0.95541E-03 Markov E=    -420.5037160     t=   857919.7
Qu     214482 E=     -417.4711398243 steps=  410 RMS= 0.75366E-03 Markov E=    -420.5037160     t=   857921.0
Qu     214483 E=     -415.7247469137 steps=  373 RMS= 0.93581E-03 Markov E=    -420.5037160     t=   857922.1
Qu     214484 E=     -406.6389026446 steps=  510 RMS= 0.99947E-03 Markov E=    -420.5037160     t=   857923.8
Qu     214485 E=     -420.5037212390 steps=  445 RMS= 0.91809E-03 Markov E=    -420.5037160     t=   857925.2
Qu     214486 E=     -396.0367724236 steps=  654 RMS= 0.94777E-03 Markov E=    -420.5037212     t=   857927.7
Qu     214487 E=     -419.9861705708 steps=  573 RMS= 0.94332E-03 Markov E=    -420.5037212     t=   857929.8
Qu     214488 E=     -420.5037639171 steps=  403 RMS= 0.95723E-03 Markov E=    -420.5037212     t=   857931.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214489  did not converge
Qu     214489 E=   563056.9667402209 steps= 6020 RMS= 0.65684E-02 Markov E=    -420.5037639     t=   857963.6
Qu     214490 E=     -406.3685546365 steps=  490 RMS= 0.94816E-03 Markov E=    -420.5037639     t=   857965.3
Qu     214491 E=     -398.2376688574 steps=  738 RMS= 0.76250E-03 Markov E=    -420.5037639     t=   857968.2
Qu     214492 E=     -417.7501265789 steps=  383 RMS= 0.87558E-03 Markov E=    -420.5037639     t=   857969.4
Qu     214493 E=     -416.8078077880 steps=  407 RMS= 0.69477E-03 Markov E=    -420.5037639     t=   857970.6
Qu     214494 E=     -416.7209290971 steps=  823 RMS= 0.89418E-03 Markov E=    -416.8078078     t=   857974.0
Qu     214495 E=     -406.4550403906 steps=  567 RMS= 0.70049E-03 Markov E=    -416.7209291     t=   857976.1
Qu     214496 E=     -411.8945030880 steps=  400 RMS= 0.98581E-03 Markov E=    -416.7209291     t=   857977.3
Qu     214497 E=     -395.6285646300 steps=  612 RMS= 0.73666E-03 Markov E=    -416.7209291     t=   857979.5
Qu     214498 E=     -416.7018949616 steps=  484 RMS= 0.98697E-03 Markov E=    -416.7209291     t=   857981.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214499  did not converge
Qu     214499 E=   557938.9379390082 steps= 8820 RMS= 0.13541E-01 Markov E=    -416.7018950     t=   858027.3
Qu     214500 E=     -401.2281415141 steps=  594 RMS= 0.75209E-03 Markov E=    -416.7018950     t=   858029.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     214501 E=     -403.5877406467 steps=  458 RMS= 0.99591E-03 Markov E=    -416.7018950     t=   858031.0
Qu     214502 E=     -416.7018772236 steps=  330 RMS= 0.81634E-03 Markov E=    -416.7018950     t=   858031.9
Qu     214503 E=     -416.0679891807 steps=  425 RMS= 0.81563E-03 Markov E=    -416.7018772     t=   858033.2
Qu     214504 E=     -402.2748374413 steps=  772 RMS= 0.92848E-03 Markov E=    -416.0679892     t=   858036.4
Qu     214505 E=     2100.0231543932 steps=  701 RMS= 0.74727E-03 Markov E=    -416.0679892     t=   858039.1
Qu     214506 E=     -406.5361699552 steps=  831 RMS= 0.86736E-03 Markov E=    -416.0679892     t=   858042.7
Qu     214507 E=     -419.9861635684 steps=  552 RMS= 0.97823E-03 Markov E=    -416.0679892     t=   858044.6
Qu     214508 E=     -418.0967047330 steps=  498 RMS= 0.93277E-03 Markov E=    -419.9861636     t=   858046.3
Qu     214509 E=     -410.4787687494 steps=  464 RMS= 0.96594E-03 Markov E=    -419.9861636     t=   858047.8
Qu     214510 E=     -413.4844602061 steps=  589 RMS= 0.99869E-03 Markov E=    -419.9861636     t=   858050.0
Qu     214511 E=     -412.3163993252 steps=  655 RMS= 0.67859E-03 Markov E=    -419.9861636     t=   858052.5
Qu     214512 E=     -408.3514350832 steps=  739 RMS= 0.96579E-03 Markov E=    -419.9861636     t=   858055.5
Qu     214513 E=     -419.9861182464 steps=  368 RMS= 0.97028E-03 Markov E=    -419.9861636     t=   858056.6
Qu     214514 E=     -410.4787886886 steps=  461 RMS= 0.95036E-03 Markov E=    -419.9861182     t=   858058.1
Qu     214515 E=     -413.5114237986 steps=  829 RMS= 0.95825E-03 Markov E=    -419.9861182     t=   858061.6
Qu     214516 E=     -412.3128323692 steps=  471 RMS= 0.80797E-03 Markov E=    -419.9861182     t=   858063.2
Qu     214517 E=     -419.9861352196 steps=  681 RMS= 0.80728E-03 Markov E=    -419.9861182     t=   858066.0
Qu     214518 E=     -402.9637426824 steps=  837 RMS= 0.83047E-03 Markov E=    -419.9861352     t=   858069.5
Qu     214519 E=     -416.8073915025 steps=  656 RMS= 0.93169E-03 Markov E=    -419.9861352     t=   858072.1
Qu     214520 E=     -418.6992939803 steps=  657 RMS= 0.81088E-03 Markov E=    -419.9861352     t=   858074.7
Qu     214521 E=     -415.5800201920 steps=  659 RMS= 0.89383E-03 Markov E=    -418.6992940     t=   858077.2
Qu     214522 E=     -413.4043666948 steps=  649 RMS= 0.75252E-03 Markov E=    -418.6992940     t=   858079.7
Qu     214523 E=     -410.3022494746 steps=  511 RMS= 0.97638E-03 Markov E=    -418.6992940     t=   858081.5
Qu     214524 E=     -407.1283255158 steps=  730 RMS= 0.79545E-03 Markov E=    -418.6992940     t=   858084.4
Qu     214525 E=     -396.6169691083 steps=  510 RMS= 0.79091E-03 Markov E=    -418.6992940     t=   858086.1
Qu     214526 E=     -391.5843417654 steps=  863 RMS= 0.84682E-03 Markov E=    -418.6992940     t=   858089.6
Qu     214527 E=     -417.1166642254 steps=  742 RMS= 0.87256E-03 Markov E=    -418.6992940     t=   858092.6
Qu     214528 E=     -397.7561680948 steps=  737 RMS= 0.82613E-03 Markov E=    -418.6992940     t=   858095.6
Qu     214529 E=     -417.1170028683 steps=  867 RMS= 0.78615E-03 Markov E=    -418.6992940     t=   858099.3
Qu     214530 E=     -418.1071750517 steps=  726 RMS= 0.95006E-03 Markov E=    -418.6992940     t=   858102.2
Qu     214531 E=     -414.2446608733 steps=  749 RMS= 0.94201E-03 Markov E=    -418.1071751     t=   858105.2
Qu     214532 E=     -418.1071882955 steps=  735 RMS= 0.85326E-03 Markov E=    -418.1071751     t=   858108.2
Qu     214533 E=     -379.8632476569 steps=  717 RMS= 0.92153E-03 Markov E=    -418.1071883     t=   858110.9
Qu     214534 E=     -400.1904226653 steps=  822 RMS= 0.79624E-03 Markov E=    -418.1071883     t=   858114.3
Qu     214535 E=     -415.8563952681 steps=  684 RMS= 0.94675E-03 Markov E=    -418.1071883     t=   858117.0
Qu     214536 E=     -401.2386675653 steps=  647 RMS= 0.61456E-03 Markov E=    -418.1071883     t=   858119.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214537  did not converge
Qu     214537 E=   557864.4400080534 steps= 6099 RMS= 0.57714E-01 Markov E=    -418.1071883     t=   858152.4
Qu     214538 E=     -416.2037685829 steps=  621 RMS= 0.94496E-03 Markov E=    -418.1071883     t=   858154.7
Qu     214539 E=     -403.9757471886 steps=  645 RMS= 0.94614E-03 Markov E=    -418.1071883     t=   858157.2
Qu     214540 E=     -419.2022709854 steps=  725 RMS= 0.99368E-03 Markov E=    -418.1071883     t=   858160.1
Qu     214541 E=     -419.1996076598 steps=  357 RMS= 0.94990E-03 Markov E=    -419.2022710     t=   858161.1
Qu     214542 E=     -418.6806524337 steps=  360 RMS= 0.94667E-03 Markov E=    -419.1996077     t=   858162.1
Qu     214543 E=     -419.1259632310 steps=  531 RMS= 0.96727E-03 Markov E=    -418.6806524     t=   858163.9
Qu     214544 E=     -414.7165049704 steps=  506 RMS= 0.90837E-03 Markov E=    -419.1259632     t=   858165.6
Qu     214545 E=     -401.5542243301 steps=  586 RMS= 0.94157E-03 Markov E=    -419.1259632     t=   858167.7
Qu     214546 E=     -406.5740167090 steps=  392 RMS= 0.85247E-03 Markov E=    -419.1259632     t=   858168.9
Qu     214547 E=     -395.0419595590 steps=  655 RMS= 0.90790E-03 Markov E=    -419.1259632     t=   858171.3
Qu     214548 E=     -399.9415958051 steps=  504 RMS= 0.85903E-03 Markov E=    -419.1259632     t=   858173.0
Qu     214549 E=     -419.2023721673 steps=  360 RMS= 0.93591E-03 Markov E=    -419.1259632     t=   858174.0
Qu     214550 E=     -408.8732060968 steps=  659 RMS= 0.85168E-03 Markov E=    -419.2023722     t=   858176.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     214551 E=     -415.8760036252 steps=  324 RMS= 0.98818E-03 Markov E=    -419.2023722     t=   858177.4
Qu     214552 E=     -408.5265835762 steps=  387 RMS= 0.89465E-03 Markov E=    -419.2023722     t=   858178.6
Qu     214553 E=     -415.8552252908 steps=  426 RMS= 0.94621E-03 Markov E=    -419.2023722     t=   858179.9
Qu     214554 E=     -412.3128710772 steps=  661 RMS= 0.90673E-03 Markov E=    -419.2023722     t=   858182.5
Qu     214555 E=     -395.0419949031 steps=  643 RMS= 0.61659E-03 Markov E=    -419.2023722     t=   858184.9
Qu     214556 E=     -415.8552211602 steps=  463 RMS= 0.93898E-03 Markov E=    -419.2023722     t=   858186.4
Qu     214557 E=     -380.7672176094 steps=  763 RMS= 0.93656E-03 Markov E=    -419.2023722     t=   858189.5
Qu     214558 E=     -415.8551959995 steps=  455 RMS= 0.83985E-03 Markov E=    -419.2023722     t=   858191.0
Qu     214559 E=     -408.8577786020 steps=  940 RMS= 0.76215E-03 Markov E=    -419.2023722     t=   858195.2
Qu     214560 E=     -414.7165006189 steps=  339 RMS= 0.90337E-03 Markov E=    -419.2023722     t=   858196.2
Qu     214561 E=     -407.8190276342 steps=  745 RMS= 0.88395E-03 Markov E=    -419.2023722     t=   858199.3
Qu     214562 E=     -419.2023752688 steps=  354 RMS= 0.87545E-03 Markov E=    -419.2023722     t=   858200.3
Qu     214563 E=     -419.1996444546 steps=  388 RMS= 0.97052E-03 Markov E=    -419.2023753     t=   858201.5
Qu     214564 E=     -395.6239458134 steps=  376 RMS= 0.87479E-03 Markov E=    -419.1996445     t=   858202.6
Qu     214565 E=     -419.2023812591 steps=  291 RMS= 0.80638E-03 Markov E=    -419.1996445     t=   858203.4
Qu     214566 E=     -410.1406545492 steps=  762 RMS= 0.57187E-03 Markov E=    -419.2023813     t=   858206.6
Qu     214567 E=     -415.8860681239 steps=  672 RMS= 0.75201E-03 Markov E=    -419.2023813     t=   858209.3
Qu     214568 E=     -419.1996410564 steps=  446 RMS= 0.90004E-03 Markov E=    -419.2023813     t=   858210.8
Qu     214569 E=     -399.0159897243 steps=  620 RMS= 0.89511E-03 Markov E=    -419.1996411     t=   858213.1
Qu     214570 E=     -415.8552207931 steps=  406 RMS= 0.99193E-03 Markov E=    -419.1996411     t=   858214.4
Qu     214571 E=     2967.5638497920 steps=  806 RMS= 0.90902E-03 Markov E=    -419.1996411     t=   858217.9
Qu     214572 E=     -418.6807108017 steps=  458 RMS= 0.84693E-03 Markov E=    -419.1996411     t=   858219.4
Qu     214573 E=     -418.6807063124 steps=  386 RMS= 0.99914E-03 Markov E=    -418.6807108     t=   858220.5
Qu     214574 E=     -396.3663027560 steps=  538 RMS= 0.86855E-03 Markov E=    -418.6807063     t=   858222.5
Qu     214575 E=     -418.6806984064 steps=  354 RMS= 0.93307E-03 Markov E=    -418.6807063     t=   858223.5
Qu     214576 E=     -408.4438143230 steps=  350 RMS= 0.98584E-03 Markov E=    -418.6806984     t=   858224.5
Qu     214577 E=     -411.4119974161 steps=  524 RMS= 0.99535E-03 Markov E=    -418.6806984     t=   858226.4
Qu     214578 E=     -401.2733584465 steps=  919 RMS= 0.83420E-03 Markov E=    -418.6806984     t=   858230.4
Qu     214579 E=     -419.1996464404 steps=  337 RMS= 0.96367E-03 Markov E=    -418.6806984     t=   858231.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214580  did not converge
Qu     214580 E=   431820.0814266044 steps= 5659 RMS= 0.50558E-02 Markov E=    -419.1996464     t=   858262.7
Qu     214581 E=     -395.0419563200 steps=  641 RMS= 0.88507E-03 Markov E=    -419.1996464     t=   858265.1
Qu     214582 E=     -413.2486893866 steps=  827 RMS= 0.80272E-03 Markov E=    -419.1996464     t=   858268.6
Qu     214583 E=     -418.3735477493 steps=  570 RMS= 0.94535E-03 Markov E=    -419.1996464     t=   858270.6
Qu     214584 E=     -419.2023384676 steps=  275 RMS= 0.97875E-03 Markov E=    -418.3735477     t=   858271.4
Qu     214585 E=     -415.8571063846 steps=  506 RMS= 0.85760E-03 Markov E=    -419.2023385     t=   858273.1
Qu     214586 E=     -419.2023798103 steps=  331 RMS= 0.98580E-03 Markov E=    -419.2023385     t=   858274.0
Qu     214587 E=     -400.3910182255 steps=  593 RMS= 0.81942E-03 Markov E=    -419.2023798     t=   858276.3
Qu     214588 E=     -419.2023883615 steps=  333 RMS= 0.96323E-03 Markov E=    -419.2023798     t=   858277.2
Qu     214589 E=     -415.7247487923 steps=  455 RMS= 0.93275E-03 Markov E=    -419.2023884     t=   858278.7
Qu     214590 E=     -419.1996411472 steps=  387 RMS= 0.97591E-03 Markov E=    -419.2023884     t=   858279.9
Qu     214591 E=     -419.1996427456 steps=  459 RMS= 0.99010E-03 Markov E=    -419.1996411     t=   858281.4
Qu     214592 E=     -419.2023422992 steps=  288 RMS= 0.91028E-03 Markov E=    -419.1996427     t=   858282.2
Qu     214593 E=     -419.1996477485 steps=  506 RMS= 0.85142E-03 Markov E=    -419.2023423     t=   858284.0
Qu     214594 E=     3263.3999398493 steps=  663 RMS= 0.96236E-03 Markov E=    -419.1996477     t=   858286.7
Qu     214595 E=     -400.8818164881 steps=  558 RMS= 0.95527E-03 Markov E=    -419.1996477     t=   858288.8
Qu     214596 E=     -415.8552237228 steps=  442 RMS= 0.87800E-03 Markov E=    -419.1996477     t=   858290.2
Qu     214597 E=     -408.5265909458 steps=  566 RMS= 0.92724E-03 Markov E=    -419.1996477     t=   858292.3
Qu     214598 E=     -399.7078654289 steps=  654 RMS= 0.84466E-03 Markov E=    -419.1996477     t=   858294.9
Qu     214599 E=     -407.8166220178 steps=  534 RMS= 0.99053E-03 Markov E=    -419.1996477     t=   858296.8
Qu     214600 E=     -403.0895150908 steps=  477 RMS= 0.98716E-03 Markov E=    -419.1996477     t=   858298.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     214601 E=     -407.8166226162 steps=  443 RMS= 0.96063E-03 Markov E=    -419.1996477     t=   858299.9
Qu     214602 E=     -408.2308572577 steps=  473 RMS= 0.83578E-03 Markov E=    -419.1996477     t=   858301.5
Qu     214603 E=     -415.7388311325 steps=  440 RMS= 0.86083E-03 Markov E=    -419.1996477     t=   858303.0
Qu     214604 E=     -415.6706011900 steps=  855 RMS= 0.83295E-03 Markov E=    -419.1996477     t=   858306.8
Qu     214605 E=     -406.7049691731 steps=  622 RMS= 0.97846E-03 Markov E=    -419.1996477     t=   858309.2
Qu     214606 E=     -408.6273053556 steps=  867 RMS= 0.76681E-03 Markov E=    -419.1996477     t=   858313.0
Qu     214607 E=     -415.8760285690 steps=  369 RMS= 0.94736E-03 Markov E=    -419.1996477     t=   858314.1
Qu     214608 E=     -403.4641562244 steps=  398 RMS= 0.89551E-03 Markov E=    -419.1996477     t=   858315.3
Qu     214609 E=     -407.8189893181 steps=  735 RMS= 0.98509E-03 Markov E=    -419.1996477     t=   858318.3
Qu     214610 E=     -415.8760275042 steps=  456 RMS= 0.91771E-03 Markov E=    -419.1996477     t=   858319.8
Qu     214611 E=     2928.3271137804 steps=  680 RMS= 0.90777E-03 Markov E=    -419.1996477     t=   858322.5
Qu     214612 E=     -419.2023841636 steps=  314 RMS= 0.97996E-03 Markov E=    -419.1996477     t=   858323.4
Qu     214613 E=     -415.8552291877 steps=  387 RMS= 0.92645E-03 Markov E=    -419.2023842     t=   858324.5
Qu     214614 E=     -406.7049774611 steps=  527 RMS= 0.86148E-03 Markov E=    -419.2023842     t=   858326.4
Qu     214615 E=     -415.8760499006 steps=  411 RMS= 0.82476E-03 Markov E=    -419.2023842     t=   858327.6
Qu     214616 E=     -415.8760489949 steps=  540 RMS= 0.98498E-03 Markov E=    -419.2023842     t=   858329.6
Qu     214617 E=     -418.8035719326 steps=  433 RMS= 0.94327E-03 Markov E=    -419.2023842     t=   858330.9
Qu     214618 E=     -415.7442690196 steps=  623 RMS= 0.97183E-03 Markov E=    -419.2023842     t=   858333.3
Qu     214619 E=     -418.3287920667 steps=  405 RMS= 0.83711E-03 Markov E=    -419.2023842     t=   858334.6
Qu     214620 E=     -418.3288019573 steps=  316 RMS= 0.68779E-03 Markov E=    -418.3287921     t=   858335.5
Qu     214621 E=     -418.3287893740 steps=  297 RMS= 0.97780E-03 Markov E=    -418.3288020     t=   858336.2
Qu     214622 E=     -411.0234948520 steps=  488 RMS= 0.98677E-03 Markov E=    -418.3287894     t=   858337.9
Qu     214623 E=     -377.1508900105 steps=  905 RMS= 0.85124E-03 Markov E=    -418.3287894     t=   858341.8
Qu     214624 E=     -418.3287951866 steps=  358 RMS= 0.67475E-03 Markov E=    -418.3287894     t=   858342.9
Qu     214625 E=     -418.3287760055 steps=  324 RMS= 0.85623E-03 Markov E=    -418.3287952     t=   858343.8
Qu     214626 E=     -418.7061152769 steps=  279 RMS= 0.98591E-03 Markov E=    -418.3287760     t=   858344.5
Qu     214627 E=     -406.8294523570 steps=  687 RMS= 0.97935E-03 Markov E=    -418.7061153     t=   858347.3
Qu     214628 E=     -409.9756989081 steps=  442 RMS= 0.96642E-03 Markov E=    -418.7061153     t=   858348.7
Qu     214629 E=     -406.3485522357 steps=  827 RMS= 0.90662E-03 Markov E=    -418.7061153     t=   858352.2
Qu     214630 E=     -390.3766263894 steps=  409 RMS= 0.92779E-03 Markov E=    -418.7061153     t=   858353.4
Qu     214631 E=     -408.8839104105 steps=  447 RMS= 0.86398E-03 Markov E=    -418.7061153     t=   858354.9
Qu     214632 E=     -412.6766184248 steps=  748 RMS= 0.71710E-03 Markov E=    -418.7061153     t=   858358.0
Qu     214633 E=     -399.3981416136 steps=  796 RMS= 0.70284E-03 Markov E=    -418.7061153     t=   858361.3
Qu     214634 E=     -388.5295009876 steps=  739 RMS= 0.95488E-03 Markov E=    -418.7061153     t=   858364.1
Qu     214635 E=     -411.0235328588 steps=  500 RMS= 0.88442E-03 Markov E=    -418.7061153     t=   858365.8
Qu     214636 E=     -412.1243403512 steps=  395 RMS= 0.61185E-03 Markov E=    -418.7061153     t=   858367.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214637  did not converge
Qu     214637 E=   557860.5594143519 steps= 4986 RMS= 0.63273E-02 Markov E=    -418.7061153     t=   858394.9
Qu     214638 E=     -394.6346366551 steps=  634 RMS= 0.88350E-03 Markov E=    -418.7061153     t=   858397.3
Qu     214639 E=     -412.3373406682 steps=  763 RMS= 0.97092E-03 Markov E=    -418.7061153     t=   858400.6
Qu     214640 E=     -403.3789973223 steps=  732 RMS= 0.82660E-03 Markov E=    -418.7061153     t=   858403.6
Qu     214641 E=     -411.4057018350 steps=  618 RMS= 0.96603E-03 Markov E=    -418.7061153     t=   858406.0
Qu     214642 E=     -406.3325733218 steps=  740 RMS= 0.92807E-03 Markov E=    -418.7061153     t=   858409.1
Qu     214643 E=     -394.2218842836 steps=  744 RMS= 0.79927E-03 Markov E=    -418.7061153     t=   858412.1
Qu     214644 E=     -411.0235198961 steps=  542 RMS= 0.87658E-03 Markov E=    -418.7061153     t=   858414.1
Qu     214645 E=     -416.8077925034 steps=  362 RMS= 0.93170E-03 Markov E=    -418.7061153     t=   858415.2
Qu     214646 E=     -413.1924094123 steps=  942 RMS= 0.75075E-03 Markov E=    -416.8077925     t=   858419.4
Qu     214647 E=     -416.8078088159 steps=  529 RMS= 0.90523E-03 Markov E=    -416.8077925     t=   858421.3
Qu     214648 E=     -411.7498395890 steps=  525 RMS= 0.99910E-03 Markov E=    -416.8078088     t=   858423.2
Qu     214649 E=     -416.8078061764 steps=  377 RMS= 0.85816E-03 Markov E=    -416.8078088     t=   858424.4
Qu     214650 E=     -406.7238581752 steps=  761 RMS= 0.80397E-03 Markov E=    -416.8078062     t=   858427.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     214651 E=     -416.8078136629 steps=  430 RMS= 0.89517E-03 Markov E=    -406.7238582     t=   858429.0
Qu     214652 E=     -420.5037112099 steps=  390 RMS= 0.87200E-03 Markov E=    -416.8078137     t=   858430.2
Qu     214653 E=     -400.8749182737 steps=  759 RMS= 0.97172E-03 Markov E=    -420.5037112     t=   858433.3
Qu     214654 E=     -390.7681899054 steps=  794 RMS= 0.97848E-03 Markov E=    -420.5037112     t=   858436.6
Qu     214655 E=     -410.7119810620 steps=  378 RMS= 0.97986E-03 Markov E=    -420.5037112     t=   858437.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214656  did not converge
Qu     214656 E=   413680.6169151735 steps= 7050 RMS= 0.65147E-01 Markov E=    -420.5037112     t=   858476.8
Qu     214657 E=     -416.8077976122 steps=  436 RMS= 0.93195E-03 Markov E=    -420.5037112     t=   858478.2
Qu     214658 E=     -407.5206240810 steps=  587 RMS= 0.73975E-03 Markov E=    -420.5037112     t=   858480.4
Qu     214659 E=     -406.7049557106 steps=  520 RMS= 0.82522E-03 Markov E=    -420.5037112     t=   858482.2
Qu     214660 E=     -420.5037252766 steps=  374 RMS= 0.89332E-03 Markov E=    -420.5037112     t=   858483.4
Qu     214661 E=     -419.9861659432 steps=  400 RMS= 0.93084E-03 Markov E=    -420.5037253     t=   858484.6
Qu     214662 E=     -409.2274613189 steps=  746 RMS= 0.80042E-03 Markov E=    -420.5037253     t=   858487.7
Qu     214663 E=     -420.5037214785 steps=  383 RMS= 0.94033E-03 Markov E=    -420.5037253     t=   858488.9
Qu     214664 E=     -418.3624561966 steps=  397 RMS= 0.82340E-03 Markov E=    -420.5037215     t=   858490.1
Qu     214665 E=     -412.8568870761 steps=  433 RMS= 0.98851E-03 Markov E=    -420.5037215     t=   858491.5
Qu     214666 E=     -416.7492174680 steps=  702 RMS= 0.96173E-03 Markov E=    -420.5037215     t=   858494.3
Qu     214667 E=     -415.7247416073 steps=  464 RMS= 0.92963E-03 Markov E=    -420.5037215     t=   858495.9
Qu     214668 E=     -410.7119636041 steps=  344 RMS= 0.80071E-03 Markov E=    -420.5037215     t=   858496.9
Qu     214669 E=     -410.7119936921 steps=  423 RMS= 0.84141E-03 Markov E=    -420.5037215     t=   858498.2
Qu     214670 E=     -410.5548947598 steps=  523 RMS= 0.80862E-03 Markov E=    -420.5037215     t=   858500.1
Qu     214671 E=     -416.8078079225 steps=  462 RMS= 0.90143E-03 Markov E=    -420.5037215     t=   858501.7
Qu     214672 E=     -420.5037250939 steps=  437 RMS= 0.94035E-03 Markov E=    -420.5037215     t=   858503.1
Qu     214673 E=     -420.5037325011 steps=  367 RMS= 0.92305E-03 Markov E=    -420.5037251     t=   858504.2
Qu     214674 E=     -416.8079112590 steps=  457 RMS= 0.99778E-03 Markov E=    -420.5037325     t=   858505.7
Qu     214675 E=     -410.7120005794 steps=  514 RMS= 0.82035E-03 Markov E=    -420.5037325     t=   858507.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214676  did not converge
Qu     214676 E=   557858.7532974432 steps= 4067 RMS= 0.25357E-01 Markov E=    -420.5037325     t=   858530.1
Qu     214677 E=     -420.5037123571 steps=  408 RMS= 0.87709E-03 Markov E=    -420.5037325     t=   858531.4
Qu     214678 E=     -410.7120207604 steps=  438 RMS= 0.82229E-03 Markov E=    -420.5037124     t=   858532.8
Qu     214679 E=     -419.9861666530 steps=  382 RMS= 0.94704E-03 Markov E=    -420.5037124     t=   858534.0
Qu     214680 E=     -407.6562673942 steps=  654 RMS= 0.99451E-03 Markov E=    -420.5037124     t=   858536.5
Qu     214681 E=     -414.0165155095 steps=  518 RMS= 0.71071E-03 Markov E=    -420.5037124     t=   858538.3
Qu     214682 E=     -420.5037223638 steps=  305 RMS= 0.85422E-03 Markov E=    -420.5037124     t=   858539.2
Qu     214683 E=     -416.8077975234 steps=  401 RMS= 0.96241E-03 Markov E=    -420.5037224     t=   858540.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214684  did not converge
Qu     214684 E=   401888.6663823260 steps= 7207 RMS= 0.10472E-01 Markov E=    -420.5037224     t=   858581.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214685  did not converge
Qu     214685 E=  1014839.5826296610 steps= 6430 RMS= 0.16255E-01 Markov E=    -420.5037224     t=   858618.1
Qu     214686 E=     -419.9861606250 steps=  360 RMS= 0.88802E-03 Markov E=    -420.5037224     t=   858619.1
Qu     214687 E=     -420.5037157152 steps=  315 RMS= 0.90107E-03 Markov E=    -420.5037224     t=   858620.0
Qu     214688 E=     -417.5546248195 steps=  454 RMS= 0.95512E-03 Markov E=    -420.5037157     t=   858621.5
Qu     214689 E=     -394.6176926420 steps=  656 RMS= 0.82248E-03 Markov E=    -420.5037157     t=   858624.2
Qu     214690 E=     -416.8078233031 steps=  457 RMS= 0.83258E-03 Markov E=    -420.5037157     t=   858625.7
Qu     214691 E=     -416.8077853513 steps=  474 RMS= 0.87909E-03 Markov E=    -420.5037157     t=   858627.3
Qu     214692 E=     -410.4946645339 steps=  408 RMS= 0.95006E-03 Markov E=    -420.5037157     t=   858628.6
Qu     214693 E=     -420.5037221209 steps=  301 RMS= 0.96019E-03 Markov E=    -420.5037157     t=   858629.4
Qu     214694 E=     -416.8078034330 steps=  390 RMS= 0.92942E-03 Markov E=    -420.5037221     t=   858630.6
Qu     214695 E=     -415.6667129066 steps=  511 RMS= 0.87372E-03 Markov E=    -420.5037221     t=   858632.3
Qu     214696 E=     -400.5576938182 steps=  953 RMS= 0.57703E-03 Markov E=    -420.5037221     t=   858636.5
Qu     214697 E=     -420.5037279250 steps=  400 RMS= 0.77806E-03 Markov E=    -420.5037221     t=   858637.7
Qu     214698 E=     -409.7766030843 steps=  873 RMS= 0.95765E-03 Markov E=    -420.5037279     t=   858641.5
Qu     214699 E=     -415.7247393301 steps=  537 RMS= 0.94129E-03 Markov E=    -420.5037279     t=   858643.5
Qu     214700 E=     -416.8078127028 steps=  463 RMS= 0.84912E-03 Markov E=    -420.5037279     t=   858645.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     214701 E=     -411.6825428947 steps=  342 RMS= 0.94787E-03 Markov E=    -420.5037279     t=   858646.0
Qu     214702 E=     -402.9063089244 steps=  768 RMS= 0.91514E-03 Markov E=    -420.5037279     t=   858649.2
Qu     214703 E=     -418.3624607306 steps=  414 RMS= 0.84163E-03 Markov E=    -420.5037279     t=   858650.5
Qu     214704 E=     -411.8850016880 steps=  600 RMS= 0.96064E-03 Markov E=    -418.3624607     t=   858652.7
Qu     214705 E=     -415.7033309713 steps=  355 RMS= 0.85827E-03 Markov E=    -418.3624607     t=   858653.7
Qu     214706 E=     -420.5037225248 steps=  478 RMS= 0.95737E-03 Markov E=    -418.3624607     t=   858655.4
Qu     214707 E=     -419.9861674653 steps=  354 RMS= 0.78943E-03 Markov E=    -420.5037225     t=   858656.4
Qu     214708 E=     -416.8078237835 steps=  522 RMS= 0.97514E-03 Markov E=    -419.9861675     t=   858658.3
Qu     214709 E=     -414.3731715675 steps=  515 RMS= 0.95463E-03 Markov E=    -419.9861675     t=   858660.1
Qu     214710 E=     -412.3128537220 steps=  633 RMS= 0.95416E-03 Markov E=    -419.9861675     t=   858662.6
Qu     214711 E=     -419.9861621800 steps=  338 RMS= 0.92384E-03 Markov E=    -419.9861675     t=   858663.5
Qu     214712 E=     -420.5037006270 steps=  386 RMS= 0.93084E-03 Markov E=    -419.9861622     t=   858664.7
Qu     214713 E=     -416.8078047136 steps=  435 RMS= 0.91085E-03 Markov E=    -420.5037006     t=   858666.1
Qu     214714 E=     -411.6824785346 steps=  629 RMS= 0.97546E-03 Markov E=    -420.5037006     t=   858668.5
Qu     214715 E=     -416.8077759683 steps=  387 RMS= 0.93653E-03 Markov E=    -420.5037006     t=   858669.6
Qu     214716 E=     -416.8077559003 steps=  411 RMS= 0.95657E-03 Markov E=    -420.5037006     t=   858670.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214717  did not converge
Qu     214717 E=     -396.0352210610 steps=  991 RMS= 0.11930E-01 Markov E=    -420.5037006     t=   858675.4
Qu     214718 E=     -420.5036947339 steps=  704 RMS= 0.99049E-03 Markov E=    -420.5037006     t=   858678.2
Qu     214719 E=     -398.2978265166 steps=  567 RMS= 0.90351E-03 Markov E=    -420.5036947     t=   858680.3
Qu     214720 E=     -416.8078117746 steps=  361 RMS= 0.87232E-03 Markov E=    -420.5036947     t=   858681.3
Qu     214721 E=     -410.5549140895 steps=  670 RMS= 0.98143E-03 Markov E=    -420.5036947     t=   858683.9
Qu     214722 E=     -408.2881769008 steps= 1272 RMS= 0.87207E-03 Markov E=    -420.5036947     t=   858689.9
Qu     214723 E=     -416.8077905962 steps=  440 RMS= 0.96076E-03 Markov E=    -420.5036947     t=   858691.3
Qu     214724 E=     -401.6763547619 steps=  667 RMS= 0.92083E-03 Markov E=    -420.5036947     t=   858694.0
Qu     214725 E=     -409.7416712199 steps=  524 RMS= 0.87494E-03 Markov E=    -420.5036947     t=   858695.9
Qu     214726 E=     -396.9388666828 steps=  965 RMS= 0.90970E-03 Markov E=    -420.5036947     t=   858700.2
Qu     214727 E=     -414.4574760242 steps=  467 RMS= 0.96826E-03 Markov E=    -420.5036947     t=   858701.8
Qu     214728 E=     -407.5727124561 steps=  825 RMS= 0.52275E-03 Markov E=    -420.5036947     t=   858705.4
Qu     214729 E=     -420.5037253619 steps=  387 RMS= 0.91344E-03 Markov E=    -420.5036947     t=   858706.6
Qu     214730 E=     -420.5037126177 steps=  303 RMS= 0.85767E-03 Markov E=    -420.5037254     t=   858707.5
Qu     214731 E=     -416.8077602400 steps=  398 RMS= 0.92804E-03 Markov E=    -420.5037126     t=   858708.7
Qu     214732 E=     -420.5037275120 steps=  369 RMS= 0.87425E-03 Markov E=    -416.8077602     t=   858709.8
Qu     214733 E=     -419.9861632998 steps=  480 RMS= 0.88702E-03 Markov E=    -420.5037275     t=   858711.4
Qu     214734 E=     -408.3165415756 steps=  592 RMS= 0.98962E-03 Markov E=    -419.9861633     t=   858713.7
Qu     214735 E=     -410.6279182772 steps=  529 RMS= 0.94264E-03 Markov E=    -419.9861633     t=   858715.6
Qu     214736 E=     -419.9861697865 steps=  481 RMS= 0.73230E-03 Markov E=    -419.9861633     t=   858717.3
Qu     214737 E=     -413.9630791235 steps=  714 RMS= 0.76367E-03 Markov E=    -419.9861698     t=   858720.3
Qu     214738 E=     -408.7871180106 steps=  770 RMS= 0.82469E-03 Markov E=    -419.9861698     t=   858723.6
Qu     214739 E=     -420.5037243896 steps=  538 RMS= 0.98451E-03 Markov E=    -419.9861698     t=   858725.6
Qu     214740 E=     -409.6731293495 steps=  972 RMS= 0.96084E-03 Markov E=    -420.5037244     t=   858730.0
Qu     214741 E=     -410.7120264486 steps=  420 RMS= 0.82287E-03 Markov E=    -420.5037244     t=   858731.3
Qu     214742 E=     -420.5037245591 steps=  597 RMS= 0.95284E-03 Markov E=    -420.5037244     t=   858733.7
Qu     214743 E=     -410.2677927235 steps=  371 RMS= 0.99254E-03 Markov E=    -420.5037246     t=   858734.8
Qu     214744 E=     -411.6825448269 steps=  463 RMS= 0.87607E-03 Markov E=    -420.5037246     t=   858736.3
Qu     214745 E=     -405.9639238423 steps=  577 RMS= 0.98838E-03 Markov E=    -420.5037246     t=   858738.4
Qu     214746 E=     -406.7049698130 steps=  484 RMS= 0.83116E-03 Markov E=    -420.5037246     t=   858740.1
Qu     214747 E=     -420.5036661473 steps=  370 RMS= 0.89101E-03 Markov E=    -420.5037246     t=   858741.2
Qu     214748 E=     -389.0061802572 steps= 1002 RMS= 0.83693E-03 Markov E=    -420.5036661     t=   858745.7
Qu     214749 E=     -401.3393443906 steps=  601 RMS= 0.87831E-03 Markov E=    -420.5036661     t=   858747.9
Qu     214750 E=     -395.2742567895 steps=  518 RMS= 0.90959E-03 Markov E=    -420.5036661     t=   858749.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     214751 E=     -416.4966363060 steps=  544 RMS= 0.56799E-03 Markov E=    -420.5036661     t=   858751.8
Qu     214752 E=     -411.2982396105 steps=  575 RMS= 0.99234E-03 Markov E=    -416.4966363     t=   858753.9
Qu     214753 E=     -415.9074421104 steps=  402 RMS= 0.89641E-03 Markov E=    -416.4966363     t=   858755.2
Qu     214754 E=     -412.8568837678 steps=  321 RMS= 0.82415E-03 Markov E=    -416.4966363     t=   858756.1
Qu     214755 E=     -416.4966073961 steps=  315 RMS= 0.82570E-03 Markov E=    -416.4966363     t=   858756.9
Qu     214756 E=     -406.2419538299 steps=  629 RMS= 0.93093E-03 Markov E=    -416.4966074     t=   858759.4
Qu     214757 E=     -416.9879791248 steps=  420 RMS= 0.98175E-03 Markov E=    -416.4966074     t=   858760.6
Qu     214758 E=     -411.5632233396 steps=  704 RMS= 0.85272E-03 Markov E=    -416.9879791     t=   858763.4
Qu     214759 E=     -416.9879555432 steps=  284 RMS= 0.99324E-03 Markov E=    -416.9879791     t=   858764.1
Qu     214760 E=     -407.0504859685 steps=  393 RMS= 0.81609E-03 Markov E=    -416.9879555     t=   858765.3
Qu     214761 E=     -405.9388220075 steps=  824 RMS= 0.72273E-03 Markov E=    -416.9879555     t=   858768.7
Qu     214762 E=     -405.0866846714 steps=  842 RMS= 0.91293E-03 Markov E=    -416.9879555     t=   858772.3
Qu     214763 E=     -416.9879809601 steps=  312 RMS= 0.63372E-03 Markov E=    -416.9879555     t=   858773.1
Qu     214764 E=     -413.5669106393 steps=  409 RMS= 0.88332E-03 Markov E=    -416.9879810     t=   858774.4
Qu     214765 E=     -416.9879671720 steps=  323 RMS= 0.83327E-03 Markov E=    -416.9879810     t=   858775.3
Qu     214766 E=     -395.9251138138 steps=  689 RMS= 0.79187E-03 Markov E=    -416.9879672     t=   858777.9
Qu     214767 E=     -409.8633132572 steps=  860 RMS= 0.82625E-03 Markov E=    -416.9879672     t=   858781.6
Qu     214768 E=     -403.6462580048 steps=  640 RMS= 0.72833E-03 Markov E=    -416.9879672     t=   858784.0
Qu     214769 E=     -397.7893609576 steps=  514 RMS= 0.91439E-03 Markov E=    -416.9879672     t=   858785.8
Qu     214770 E=     -416.9879766684 steps=  353 RMS= 0.93282E-03 Markov E=    -416.9879672     t=   858786.8
Qu     214771 E=     -416.0828199551 steps=  441 RMS= 0.82628E-03 Markov E=    -416.9879767     t=   858788.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214772  did not converge
Qu     214772 E=   725721.1512258522 steps= 7299 RMS= 0.17721E-01 Markov E=    -416.0828200     t=   858828.6
Qu     214773 E=     -412.0018412767 steps=  614 RMS= 0.78267E-03 Markov E=    -416.0828200     t=   858830.9
Qu     214774 E=     -416.0828083520 steps=  321 RMS= 0.90198E-03 Markov E=    -416.0828200     t=   858831.8
Qu     214775 E=     -408.3179750041 steps=  791 RMS= 0.97594E-03 Markov E=    -416.0828084     t=   858835.1
Qu     214776 E=     -416.0828161625 steps=  441 RMS= 0.78123E-03 Markov E=    -416.0828084     t=   858836.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214777  did not converge
Qu     214777 E=   400968.1133165604 steps= 6700 RMS= 0.66052E-02 Markov E=    -416.0828162     t=   858874.4
Qu     214778 E=     -416.0827802082 steps=  250 RMS= 0.90953E-03 Markov E=    -416.0828162     t=   858875.0
Qu     214779 E=     -406.3732252279 steps=  592 RMS= 0.98267E-03 Markov E=    -416.0827802     t=   858877.2
Qu     214780 E=     -410.2325868772 steps=  470 RMS= 0.98495E-03 Markov E=    -416.0827802     t=   858878.7
Qu     214781 E=     -395.9412930138 steps=  539 RMS= 0.63325E-03 Markov E=    -416.0827802     t=   858880.6
Qu     214782 E=     -392.4780573453 steps=  473 RMS= 0.83044E-03 Markov E=    -416.0827802     t=   858882.2
Qu     214783 E=     -410.8671574917 steps=  415 RMS= 0.91272E-03 Markov E=    -416.0827802     t=   858883.5
Qu     214784 E=     -405.0866760026 steps=  764 RMS= 0.75266E-03 Markov E=    -416.0827802     t=   858886.6
Qu     214785 E=     -416.0827971318 steps=  327 RMS= 0.90464E-03 Markov E=    -416.0827802     t=   858887.4
Qu     214786 E=     -408.8737822421 steps=  348 RMS= 0.91239E-03 Markov E=    -416.0827971     t=   858888.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214787  did not converge
Qu     214787 E=   389041.0078530905 steps= 9736 RMS= 0.71526E-02 Markov E=    -416.0827971     t=   858943.2
Qu     214788 E=     -416.0828153311 steps=  462 RMS= 0.92799E-03 Markov E=    -416.0827971     t=   858944.7
Qu     214789 E=     -416.0828105646 steps=  324 RMS= 0.99366E-03 Markov E=    -416.0828153     t=   858945.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214790  did not converge
Qu     214790 E=   431182.5737341582 steps= 3636 RMS= 0.18973E-02 Markov E=    -416.0828106     t=   858965.3
Qu     214791 E=     -417.3045624152 steps=  427 RMS= 0.97267E-03 Markov E=    -416.0828106     t=   858966.7
Qu     214792 E=     -416.6029667655 steps=  663 RMS= 0.87231E-03 Markov E=    -417.3045624     t=   858969.3
Qu     214793 E=     -417.7509730168 steps=  415 RMS= 0.84124E-03 Markov E=    -417.3045624     t=   858970.6
Qu     214794 E=     -417.7509734417 steps=  399 RMS= 0.93277E-03 Markov E=    -417.7509730     t=   858971.8
Qu     214795 E=     -417.7509579655 steps=  315 RMS= 0.90603E-03 Markov E=    -417.7509734     t=   858972.6
Qu     214796 E=     -416.8739614539 steps=  497 RMS= 0.94422E-03 Markov E=    -417.7509580     t=   858974.3
Qu     214797 E=     -409.9240935809 steps=  423 RMS= 0.90253E-03 Markov E=    -417.7509580     t=   858975.6
Qu     214798 E=     2093.8792743156 steps=  507 RMS= 0.93003E-03 Markov E=    -417.7509580     t=   858977.3
Qu     214799 E=     -417.7726608976 steps=  323 RMS= 0.85311E-03 Markov E=    -417.7509580     t=   858978.3
Qu     214800 E=     -417.7727440333 steps=  514 RMS= 0.93297E-03 Markov E=    -417.7726609     t=   858980.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     214801 E=     -409.9367769202 steps=  710 RMS= 0.96161E-03 Markov E=    -417.7727440     t=   858983.0
Qu     214802 E=     -417.7727502244 steps=  674 RMS= 0.63993E-03 Markov E=    -417.7727440     t=   858985.7
Qu     214803 E=     -409.2755857954 steps=  418 RMS= 0.95130E-03 Markov E=    -417.7727502     t=   858987.0
Qu     214804 E=     -417.7727518618 steps=  497 RMS= 0.93040E-03 Markov E=    -417.7727502     t=   858988.7
Qu     214805 E=     -408.7485672483 steps=  411 RMS= 0.98867E-03 Markov E=    -417.7727519     t=   858989.9
Qu     214806 E=     -382.9460451809 steps=  780 RMS= 0.65220E-03 Markov E=    -417.7727519     t=   858993.2
Qu     214807 E=     -417.7727539564 steps=  609 RMS= 0.90100E-03 Markov E=    -417.7727519     t=   858995.5
Qu     214808 E=     -417.7509700969 steps=  491 RMS= 0.66362E-03 Markov E=    -417.7727540     t=   858997.2
Qu     214809 E=     -416.9293680216 steps=  434 RMS= 0.99164E-03 Markov E=    -417.7509701     t=   858998.6
Qu     214810 E=     -416.9297315585 steps=  605 RMS= 0.94334E-03 Markov E=    -416.9293680     t=   859000.9
Qu     214811 E=     -419.4011950820 steps=  446 RMS= 0.91221E-03 Markov E=    -416.9297316     t=   859002.4
Qu     214812 E=     -416.9293706476 steps=  427 RMS= 0.91121E-03 Markov E=    -419.4011951     t=   859003.8
Qu     214813 E=     -416.9293569068 steps=  465 RMS= 0.95311E-03 Markov E=    -419.4011951     t=   859005.3
Qu     214814 E=     -417.1168818372 steps=  506 RMS= 0.82158E-03 Markov E=    -416.9293569     t=   859007.1
Qu     214815 E=     -417.1169510443 steps=  401 RMS= 0.98334E-03 Markov E=    -417.1168818     t=   859008.4
Qu     214816 E=     -417.1169449221 steps=  452 RMS= 0.99112E-03 Markov E=    -417.1169510     t=   859009.9
Qu     214817 E=     -410.3987416202 steps=  491 RMS= 0.10000E-02 Markov E=    -417.1169449     t=   859011.6
Qu     214818 E=     -416.9293618158 steps=  498 RMS= 0.96531E-03 Markov E=    -417.1169449     t=   859013.3
Qu     214819 E=     -416.9293623966 steps=  546 RMS= 0.80044E-03 Markov E=    -416.9293618     t=   859015.4
Qu     214820 E=     -416.8210510478 steps=  354 RMS= 0.98221E-03 Markov E=    -416.9293624     t=   859016.4
Qu     214821 E=     -415.1856710377 steps=  341 RMS= 0.84906E-03 Markov E=    -416.8210510     t=   859017.4
Qu     214822 E=     -414.4841031848 steps=  531 RMS= 0.91521E-03 Markov E=    -415.1856710     t=   859019.3
Qu     214823 E=     -413.2593810510 steps=  657 RMS= 0.88868E-03 Markov E=    -415.1856710     t=   859021.9
Qu     214824 E=     -410.2152737893 steps=  479 RMS= 0.77518E-03 Markov E=    -413.2593811     t=   859023.5
Qu     214825 E=     -397.2260489971 steps=  442 RMS= 0.83341E-03 Markov E=    -413.2593811     t=   859025.0
Qu     214826 E=     -414.3580512405 steps=  264 RMS= 0.87062E-03 Markov E=    -413.2593811     t=   859025.6
Qu     214827 E=     -418.4760786322 steps=  440 RMS= 0.77534E-03 Markov E=    -414.3580512     t=   859027.0
Qu     214828 E=     -411.7720716135 steps=  698 RMS= 0.81065E-03 Markov E=    -418.4760786     t=   859029.9
Qu     214829 E=     -395.0162903043 steps=  841 RMS= 0.87479E-03 Markov E=    -418.4760786     t=   859033.6
Qu     214830 E=     -415.2437100195 steps=  528 RMS= 0.91233E-03 Markov E=    -418.4760786     t=   859035.5
Qu     214831 E=     -415.4867228400 steps=  420 RMS= 0.91355E-03 Markov E=    -418.4760786     t=   859036.9
Qu     214832 E=     -415.8484378110 steps=  670 RMS= 0.85069E-03 Markov E=    -418.4760786     t=   859039.6
Qu     214833 E=     -419.0933939292 steps=  482 RMS= 0.72578E-03 Markov E=    -418.4760786     t=   859041.2
Qu     214834 E=     -419.0933824763 steps=  589 RMS= 0.89284E-03 Markov E=    -419.0933939     t=   859043.5
Qu     214835 E=     -410.3022696704 steps=  419 RMS= 0.99153E-03 Markov E=    -419.0933825     t=   859044.8
Qu     214836 E=     -402.1144308055 steps=  524 RMS= 0.89479E-03 Markov E=    -419.0933825     t=   859046.6
Qu     214837 E=     -402.1077235119 steps=  515 RMS= 0.99444E-03 Markov E=    -419.0933825     t=   859048.4
Qu     214838 E=     -419.0933557660 steps=  314 RMS= 0.97782E-03 Markov E=    -419.0933825     t=   859049.2
Qu     214839 E=     -419.0933706940 steps=  475 RMS= 0.94246E-03 Markov E=    -419.0933558     t=   859050.8
Qu     214840 E=     -410.1775625934 steps=  465 RMS= 0.87214E-03 Markov E=    -419.0933707     t=   859052.3
Qu     214841 E=     -419.0933645982 steps=  377 RMS= 0.97906E-03 Markov E=    -419.0933707     t=   859053.4
Qu     214842 E=     -419.0933712766 steps=  370 RMS= 0.92756E-03 Markov E=    -419.0933646     t=   859054.5
Qu     214843 E=     -410.4428091298 steps=  472 RMS= 0.98863E-03 Markov E=    -419.0933713     t=   859056.1
Qu     214844 E=     -401.8922220850 steps=  762 RMS= 0.75646E-03 Markov E=    -419.0933713     t=   859059.2
Qu     214845 E=     -398.1767080552 steps=  674 RMS= 0.63966E-03 Markov E=    -419.0933713     t=   859061.8
Qu     214846 E=     -417.8669306428 steps=  365 RMS= 0.96977E-03 Markov E=    -419.0933713     t=   859062.8
Qu     214847 E=     -396.6643085346 steps=  474 RMS= 0.97852E-03 Markov E=    -417.8669306     t=   859064.4
Qu     214848 E=     -394.2263429574 steps=  953 RMS= 0.88000E-03 Markov E=    -417.8669306     t=   859068.5
Qu     214849 E=     -393.9898555495 steps=  442 RMS= 0.90504E-03 Markov E=    -417.8669306     t=   859069.9
Qu     214850 E=     -417.1772951512 steps=  471 RMS= 0.86802E-03 Markov E=    -417.8669306     t=   859071.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     214851 E=     -415.7883874745 steps=  393 RMS= 0.90470E-03 Markov E=    -417.1772952     t=   859072.6
Qu     214852 E=     -400.5623226959 steps=  484 RMS= 0.99475E-03 Markov E=    -415.7883875     t=   859074.2
Qu     214853 E=     -416.9887566610 steps=  514 RMS= 0.90049E-03 Markov E=    -415.7883875     t=   859076.0
Qu     214854 E=     -412.5308913965 steps=  426 RMS= 0.95272E-03 Markov E=    -416.9887567     t=   859077.4
Qu     214855 E=     -416.9887528312 steps=  339 RMS= 0.91471E-03 Markov E=    -416.9887567     t=   859078.3
Qu     214856 E=     -403.4730258973 steps=  680 RMS= 0.97383E-03 Markov E=    -416.9887528     t=   859081.0
Qu     214857 E=     -409.8445192454 steps=  461 RMS= 0.94780E-03 Markov E=    -416.9887528     t=   859082.5
Qu     214858 E=     -400.9909496406 steps=  668 RMS= 0.93496E-03 Markov E=    -416.9887528     t=   859085.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214859  did not converge
Qu     214859 E=  1016127.1872753420 steps=  216 RMS=  300.02     Markov E=    -416.9887528     t=   859086.3
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
 AMIDE BOND CHECK FAILED - discarding structure
Qu     214860 E=     -414.3236285032 steps=  515 RMS= 0.83084E-03 Markov E=    -416.9887528     t=   859088.0
Qu     214861 E=     -411.2389850539 steps=  663 RMS= 0.71480E-03 Markov E=    -416.9887528     t=   859090.7
Qu     214862 E=     -418.4020612340 steps=  351 RMS= 0.77465E-03 Markov E=    -416.9887528     t=   859091.7
Qu     214863 E=     -418.7366019625 steps=  374 RMS= 0.92108E-03 Markov E=    -418.4020612     t=   859092.7
Qu     214864 E=     -415.6857858422 steps=  439 RMS= 0.91957E-03 Markov E=    -418.7366020     t=   859094.1
Qu     214865 E=     -418.7365914746 steps=  378 RMS= 0.95683E-03 Markov E=    -418.7366020     t=   859095.2
Qu     214866 E=     -415.4180278889 steps=  432 RMS= 0.98931E-03 Markov E=    -418.7365915     t=   859096.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214867  did not converge
Qu     214867 E=  1030984.5757881110 steps= 5809 RMS= 0.23836E-01 Markov E=    -418.7365915     t=   859128.5
Qu     214868 E=     -416.6677722272 steps=  439 RMS= 0.92655E-03 Markov E=    -418.7365915     t=   859129.9
Qu     214869 E=     -415.1680594173 steps=  368 RMS= 0.97742E-03 Markov E=    -416.6677722     t=   859131.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214870  did not converge
Qu     214870 E=  1025515.7245234840 steps= 7529 RMS= 0.79647E-01 Markov E=    -416.6677722     t=   859173.8
Qu     214871 E=     -414.7953226135 steps=  402 RMS= 0.80458E-03 Markov E=    -416.6677722     t=   859175.1
Qu     214872 E=     -405.0672763665 steps=  402 RMS= 0.92712E-03 Markov E=    -416.6677722     t=   859176.3
Qu     214873 E=     -407.8231377937 steps=  370 RMS= 0.99637E-03 Markov E=    -416.6677722     t=   859177.4
WARNING - Quench  214874  did not converge
Qu     214874 E=  1014845.5718814140 steps=10000 RMS=  4.2535     Markov E=    -416.6677722     t=   859234.2
Qu     214875 E=     -416.6677423834 steps=  291 RMS= 0.95069E-03 Markov E=    -416.6677722     t=   859234.9
Qu     214876 E=     -415.7557553338 steps=  912 RMS= 0.98111E-03 Markov E=    -416.6677424     t=   859238.9
Qu     214877 E=     -415.7537584592 steps=  393 RMS= 0.93984E-03 Markov E=    -415.7557553     t=   859240.1
Qu     214878 E=     2074.6379938822 steps=  782 RMS= 0.82885E-03 Markov E=    -415.7537585     t=   859243.4
Qu     214879 E=     -413.9880638738 steps=  565 RMS= 0.87240E-03 Markov E=    -415.7537585     t=   859245.4
Qu     214880 E=     -416.0184277620 steps=  368 RMS= 0.95065E-03 Markov E=    -415.7537585     t=   859246.5
Qu     214881 E=     -392.7966386042 steps=  694 RMS= 0.98576E-03 Markov E=    -416.0184278     t=   859249.3
Qu     214882 E=     -416.3042746703 steps=  410 RMS= 0.97292E-03 Markov E=    -416.0184278     t=   859250.5
Qu     214883 E=     -409.8608760304 steps=  634 RMS= 0.89936E-03 Markov E=    -416.3042747     t=   859253.0
Qu     214884 E=     -406.9402521808 steps=  620 RMS= 0.92594E-03 Markov E=    -416.3042747     t=   859255.3
Qu     214885 E=     -407.1046958388 steps=  341 RMS= 0.99550E-03 Markov E=    -416.3042747     t=   859256.3
Qu     214886 E=     -416.3042688750 steps=  346 RMS= 0.99529E-03 Markov E=    -416.3042747     t=   859257.2
Qu     214887 E=     -416.3042802594 steps=  353 RMS= 0.76046E-03 Markov E=    -416.3042689     t=   859258.2
Qu     214888 E=     -412.9962720170 steps=  501 RMS= 0.84464E-03 Markov E=    -416.3042803     t=   859260.0
Qu     214889 E=     3290.0525194459 steps=  965 RMS= 0.92245E-03 Markov E=    -416.3042803     t=   859264.2
Qu     214890 E=     3307.3179047603 steps=  901 RMS= 0.58944E-03 Markov E=    -416.3042803     t=   859268.1
Qu     214891 E=     -412.4188069992 steps=  392 RMS= 0.91483E-03 Markov E=    -416.3042803     t=   859269.2
Qu     214892 E=     -412.3671130010 steps=  324 RMS= 0.82885E-03 Markov E=    -416.3042803     t=   859270.1
Qu     214893 E=     -415.5562513466 steps=  397 RMS= 0.78874E-03 Markov E=    -416.3042803     t=   859271.3
Qu     214894 E=     -401.1825560121 steps=  509 RMS= 0.91925E-03 Markov E=    -416.3042803     t=   859273.1
Qu     214895 E=     -416.0184367676 steps=  401 RMS= 0.76352E-03 Markov E=    -416.3042803     t=   859274.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214896  did not converge
Qu     214896 E=   557859.1801667296 steps= 5146 RMS= 0.47583E-02 Markov E=    -416.3042803     t=   859302.8
Qu     214897 E=     2073.2654527610 steps=  507 RMS= 0.85412E-03 Markov E=    -416.3042803     t=   859304.5
Qu     214898 E=     -412.6164697238 steps=  490 RMS= 0.93265E-03 Markov E=    -416.3042803     t=   859306.2
Qu     214899 E=     -417.1749453311 steps=  319 RMS= 0.84471E-03 Markov E=    -416.3042803     t=   859307.1
Qu     214900 E=     -417.1749327060 steps=  368 RMS= 0.71978E-03 Markov E=    -417.1749453     t=   859308.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     214901 E=     -404.9862661038 steps=  482 RMS= 0.93310E-03 Markov E=    -417.1749327     t=   859309.8
WARNING - Quench  214902  did not converge
Qu     214902 E=   413665.4229831222 steps=10000 RMS= 0.66405     Markov E=    -417.1749327     t=   859365.3
Qu     214903 E=     -417.1749522319 steps=  425 RMS= 0.86644E-03 Markov E=    -417.1749327     t=   859366.6
Qu     214904 E=     -417.1749561950 steps=  427 RMS= 0.73769E-03 Markov E=    -417.1749522     t=   859367.9
Qu     214905 E=     -417.1749382135 steps=  360 RMS= 0.95506E-03 Markov E=    -417.1749562     t=   859369.0
Qu     214906 E=     -396.0417101060 steps=  556 RMS= 0.92881E-03 Markov E=    -417.1749382     t=   859371.0
Qu     214907 E=     -415.5054462627 steps=  402 RMS= 0.98466E-03 Markov E=    -417.1749382     t=   859372.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214908  did not converge
Qu     214908 E=  1264630.5661639570 steps= 9417 RMS= 0.13541E-01 Markov E=    -415.5054463     t=   859425.5
Qu     214909 E=     -414.8262211048 steps=  362 RMS= 0.85843E-03 Markov E=    -415.5054463     t=   859426.6
Qu     214910 E=     -414.5128038739 steps=  467 RMS= 0.92379E-03 Markov E=    -414.8262211     t=   859428.1
Qu     214911 E=     -397.5262598984 steps=  929 RMS= 0.97529E-03 Markov E=    -414.5128039     t=   859432.3
Qu     214912 E=     -415.9570265662 steps=  507 RMS= 0.76254E-03 Markov E=    -414.5128039     t=   859434.1
Qu     214913 E=     -399.9848274463 steps=  381 RMS= 0.90821E-03 Markov E=    -415.9570266     t=   859435.2
Qu     214914 E=     -417.1169384273 steps=  411 RMS= 0.91153E-03 Markov E=    -415.9570266     t=   859436.5
Qu     214915 E=     -392.2868197217 steps=  737 RMS= 0.82866E-03 Markov E=    -417.1169384     t=   859439.4
Qu     214916 E=     -407.8251687712 steps=  514 RMS= 0.86675E-03 Markov E=    -417.1169384     t=   859441.2
Qu     214917 E=     -414.3645114938 steps=  771 RMS= 0.97272E-03 Markov E=    -417.1169384     t=   859444.5
Qu     214918 E=     -396.5636810145 steps=  892 RMS= 0.94471E-03 Markov E=    -414.3645115     t=   859448.3
Qu     214919 E=     -410.3726885506 steps=  454 RMS= 0.92620E-03 Markov E=    -414.3645115     t=   859449.7
Qu     214920 E=     -414.3644931380 steps=  383 RMS= 0.95183E-03 Markov E=    -414.3645115     t=   859450.9
Qu     214921 E=     -401.5395284354 steps=  721 RMS= 0.86503E-03 Markov E=    -414.3644931     t=   859453.8
Qu     214922 E=     -407.9066493785 steps=  496 RMS= 0.95336E-03 Markov E=    -414.3644931     t=   859455.5
Qu     214923 E=     -402.1313169596 steps=  303 RMS= 0.93903E-03 Markov E=    -414.3644931     t=   859456.3
Qu     214924 E=     -412.1326427619 steps=  417 RMS= 0.95853E-03 Markov E=    -414.3644931     t=   859457.6
Qu     214925 E=     -402.3882643826 steps=  631 RMS= 0.84594E-03 Markov E=    -412.1326428     t=   859460.1
Qu     214926 E=     -401.0813470239 steps=  433 RMS= 0.93407E-03 Markov E=    -412.1326428     t=   859461.5
Qu     214927 E=     -415.8672479700 steps=  620 RMS= 0.90839E-03 Markov E=    -412.1326428     t=   859463.9
Qu     214928 E=     -415.8567244420 steps=  369 RMS= 0.92156E-03 Markov E=    -415.8672480     t=   859465.0
Qu     214929 E=     -411.7570501748 steps=  682 RMS= 0.96552E-03 Markov E=    -415.8567244     t=   859467.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214930  did not converge
Qu     214930 E=   560406.5696704339 steps= 7299 RMS= 0.18032E-01 Markov E=    -415.8567244     t=   859499.8
Qu     214931 E=     -418.1072793353 steps=  375 RMS= 0.93719E-03 Markov E=    -415.8567244     t=   859500.8
Qu     214932 E=     -408.3103108631 steps=  522 RMS= 0.98251E-03 Markov E=    -418.1072793     t=   859502.4
Qu     214933 E=     -412.3471313403 steps=  374 RMS= 0.75430E-03 Markov E=    -418.1072793     t=   859503.4
Qu     214934 E=     -357.6540688704 steps=  623 RMS= 0.94310E-03 Markov E=    -412.3471313     t=   859505.5
Qu     214935 E=     -415.1841819109 steps=  413 RMS= 0.97455E-03 Markov E=    -412.3471313     t=   859506.7
Qu     214936 E=     -399.7192771554 steps=  754 RMS= 0.66920E-03 Markov E=    -415.1841819     t=   859509.2
Qu     214937 E=     -418.6993375068 steps=  387 RMS= 0.88332E-03 Markov E=    -415.1841819     t=   859510.2
Qu     214938 E=     -418.6993381738 steps=  272 RMS= 0.91202E-03 Markov E=    -418.6993375     t=   859510.9
Qu     214939 E=     -417.1169568935 steps=  429 RMS= 0.93850E-03 Markov E=    -418.6993382     t=   859512.1
Qu     214940 E=     -410.3190293652 steps=  358 RMS= 0.99729E-03 Markov E=    -418.6993382     t=   859513.1
Qu     214941 E=     -416.2483629149 steps=  357 RMS= 0.84130E-03 Markov E=    -418.6993382     t=   859514.0
Qu     214942 E=     -411.5684629201 steps=  908 RMS= 0.87925E-03 Markov E=    -418.6993382     t=   859517.3
Qu     214943 E=     -419.4012208106 steps=  388 RMS= 0.89553E-03 Markov E=    -418.6993382     t=   859518.4
Qu     214944 E=     -404.3929855651 steps=  472 RMS= 0.82074E-03 Markov E=    -419.4012208     t=   859519.8
Qu     214945 E=     -417.1169468224 steps=  435 RMS= 0.92379E-03 Markov E=    -419.4012208     t=   859521.0
Qu     214946 E=     -410.2664131346 steps=  491 RMS= 0.81203E-03 Markov E=    -419.4012208     t=   859522.5
Qu     214947 E=     -403.5474926693 steps=  565 RMS= 0.95085E-03 Markov E=    -419.4012208     t=   859524.3
Qu     214948 E=     -419.4290756432 steps=  301 RMS= 0.87668E-03 Markov E=    -419.4012208     t=   859525.1
WARNING - Quench  214949  did not converge
Qu     214949 E=  1032248.0343429200 steps=10000 RMS= 0.32126     Markov E=    -419.4290756     t=   859570.6
Qu     214950 E=     -419.4290718440 steps=  289 RMS= 0.98079E-03 Markov E=    -419.4290756     t=   859571.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     214951 E=     -408.8139232622 steps=  605 RMS= 0.89551E-03 Markov E=    -419.4290718     t=   859573.3
Qu     214952 E=     -419.4012206294 steps=  394 RMS= 0.82325E-03 Markov E=    -419.4290718     t=   859574.4
Qu     214953 E=     -414.8036488999 steps=  407 RMS= 0.88115E-03 Markov E=    -419.4012206     t=   859575.5
Qu     214954 E=     -417.7501581287 steps=  595 RMS= 0.97246E-03 Markov E=    -419.4012206     t=   859577.5
Qu     214955 E=     -416.7326282967 steps=  977 RMS= 0.96975E-03 Markov E=    -419.4012206     t=   859581.1
Qu     214956 E=     -415.3840059147 steps=  617 RMS= 0.81582E-03 Markov E=    -419.4012206     t=   859583.1
Qu     214957 E=     -416.3307451928 steps=  462 RMS= 0.94106E-03 Markov E=    -419.4012206     t=   859584.4
Qu     214958 E=     -419.4290706106 steps=  344 RMS= 0.89689E-03 Markov E=    -419.4012206     t=   859585.3
Qu     214959 E=     -394.3670699468 steps=  453 RMS= 0.90907E-03 Markov E=    -419.4290706     t=   859586.7
Qu     214960 E=     -413.3770582364 steps=  819 RMS= 0.99984E-03 Markov E=    -419.4290706     t=   859589.6
Qu     214961 E=     -387.9476629532 steps=  788 RMS= 0.74951E-03 Markov E=    -419.4290706     t=   859592.3
Qu     214962 E=     -419.4012131372 steps=  343 RMS= 0.97775E-03 Markov E=    -419.4290706     t=   859593.3
Qu     214963 E=     -419.4012139215 steps=  391 RMS= 0.93146E-03 Markov E=    -419.4012131     t=   859594.3
Qu     214964 E=     -414.4055502957 steps=  355 RMS= 0.97362E-03 Markov E=    -419.4012139     t=   859595.3
Qu     214965 E=     -409.7105187273 steps=  483 RMS= 0.93630E-03 Markov E=    -419.4012139     t=   859596.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214966  did not converge
Qu     214966 E=   967011.7895466997 steps=  955 RMS=  5.5431     Markov E=    -419.4012139     t=   859600.5
Qu     214967 E=     -401.3443407861 steps=  939 RMS= 0.53119E-03 Markov E=    -419.4012139     t=   859604.0
Qu     214968 E=     -396.0245029764 steps=  685 RMS= 0.74051E-03 Markov E=    -419.4012139     t=   859606.3
Qu     214969 E=     -419.4290758786 steps=  366 RMS= 0.94997E-03 Markov E=    -419.4012139     t=   859607.3
Qu     214970 E=     -417.1169536306 steps=  502 RMS= 0.93550E-03 Markov E=    -419.4290759     t=   859608.8
Qu     214971 E=     -399.9031253817 steps=  666 RMS= 0.99388E-03 Markov E=    -419.4290759     t=   859611.1
Qu     214972 E=     -420.5037211216 steps=  393 RMS= 0.99693E-03 Markov E=    -419.4290759     t=   859612.1
Qu     214973 E=     -420.5037264522 steps=  364 RMS= 0.86880E-03 Markov E=    -420.5037211     t=   859613.1
Qu     214974 E=     -420.5037324372 steps=  426 RMS= 0.77578E-03 Markov E=    -420.5037265     t=   859614.3
Qu     214975 E=     -420.5037157927 steps=  357 RMS= 0.80462E-03 Markov E=    -420.5037324     t=   859615.3
Qu     214976 E=     -417.7727511497 steps=  494 RMS= 0.84700E-03 Markov E=    -420.5037158     t=   859616.7
Qu     214977 E=     -416.8078019337 steps=  389 RMS= 0.91032E-03 Markov E=    -420.5037158     t=   859617.8
Qu     214978 E=   148395.9733913838 steps= 5659 RMS= 0.93137E-03 Markov E=    -420.5037158     t=   859642.1
Qu     214979 E=     -410.5549210778 steps=  576 RMS= 0.81735E-03 Markov E=    -420.5037158     t=   859644.0
Qu     214980 E=     -420.5037175815 steps=  375 RMS= 0.98924E-03 Markov E=    -420.5037158     t=   859645.0
Qu     214981 E=     -414.0164575153 steps=  717 RMS= 0.91252E-03 Markov E=    -420.5037176     t=   859647.5
Qu     214982 E=     -420.5037733495 steps=  438 RMS= 0.94059E-03 Markov E=    -420.5037176     t=   859648.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214983  did not converge
Qu     214983 E=   159509.7566924230 steps= 5500 RMS= 0.13615E-02 Markov E=    -420.5037733     t=   859673.7
Qu     214984 E=     -393.8631154461 steps=  568 RMS= 0.99144E-03 Markov E=    -420.5037733     t=   859675.5
Qu     214985 E=     -419.9861590752 steps=  407 RMS= 0.69336E-03 Markov E=    -420.5037733     t=   859676.7
Qu     214986 E=     2098.4009761394 steps=  691 RMS= 0.53279E-03 Markov E=    -420.5037733     t=   859679.0
Qu     214987 E=     -410.4946609310 steps=  370 RMS= 0.95033E-03 Markov E=    -420.5037733     t=   859680.0
Qu     214988 E=     -420.5036920803 steps=  309 RMS= 0.97151E-03 Markov E=    -420.5037733     t=   859680.8
Qu     214989 E=     -399.7882966633 steps=  638 RMS= 0.80379E-03 Markov E=    -420.5036921     t=   859682.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  214990  did not converge
Qu     214990 E=   145863.2454138560 steps= 4636 RMS= 0.20051E-02 Markov E=    -420.5036921     t=   859702.3
Qu     214991 E=     3298.8480664363 steps=  566 RMS= 0.91721E-03 Markov E=    -420.5036921     t=   859704.1
Qu     214992 E=     -420.5036539110 steps=  354 RMS= 0.97543E-03 Markov E=    -420.5036921     t=   859705.0
Qu     214993 E=     -420.5037259467 steps=  408 RMS= 0.77442E-03 Markov E=    -420.5036539     t=   859706.2
Qu     214994 E=     -420.5037187411 steps=  354 RMS= 0.91631E-03 Markov E=    -420.5037259     t=   859707.1
Qu     214995 E=     -415.7388761840 steps=  625 RMS= 0.85819E-03 Markov E=    -420.5037187     t=   859709.1
Qu     214996 E=     -389.7978344396 steps=  608 RMS= 0.82626E-03 Markov E=    -420.5037187     t=   859710.9
Qu     214997 E=     -413.9569085596 steps=  409 RMS= 0.98223E-03 Markov E=    -420.5037187     t=   859712.1
Qu     214998 E=     2965.9591358998 steps=  663 RMS= 0.97785E-03 Markov E=    -420.5037187     t=   859714.3
Qu     214999 E=     -418.0777142435 steps=  617 RMS= 0.99340E-03 Markov E=    -420.5037187     t=   859716.3
Qu     215000 E=     -410.7120102177 steps=  394 RMS= 0.90442E-03 Markov E=    -420.5037187     t=   859717.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     215001 E=     -414.9374351948 steps=  565 RMS= 0.94696E-03 Markov E=    -420.5037187     t=   859719.2
Qu     215002 E=     -419.1996411772 steps=  863 RMS= 0.86789E-03 Markov E=    -420.5037187     t=   859722.3
Qu     215003 E=     -417.7501508276 steps=  407 RMS= 0.83778E-03 Markov E=    -420.5037187     t=   859723.5
Qu     215004 E=     -416.8078010341 steps=  482 RMS= 0.67724E-03 Markov E=    -420.5037187     t=   859724.9
Qu     215005 E=     -417.5546298694 steps=  415 RMS= 0.99415E-03 Markov E=    -420.5037187     t=   859726.1
Qu     215006 E=     -402.3998030728 steps=  683 RMS= 0.84032E-03 Markov E=    -420.5037187     t=   859728.4
Qu     215007 E=     -418.5454913324 steps=  834 RMS= 0.90179E-03 Markov E=    -420.5037187     t=   859731.3
Qu     215008 E=     -420.5037159970 steps=  356 RMS= 0.72940E-03 Markov E=    -420.5037187     t=   859732.3
Qu     215009 E=     -420.5037237521 steps=  336 RMS= 0.91381E-03 Markov E=    -420.5037160     t=   859733.2
Qu     215010 E=     -420.5037103186 steps=  342 RMS= 0.86570E-03 Markov E=    -420.5037238     t=   859734.1
Qu     215011 E=     -420.5037287104 steps=  392 RMS= 0.80419E-03 Markov E=    -420.5037103     t=   859735.1
Qu     215012 E=     -389.0987185092 steps=  685 RMS= 0.93731E-03 Markov E=    -420.5037287     t=   859737.2
Qu     215013 E=     -410.7120092781 steps=  400 RMS= 0.96644E-03 Markov E=    -420.5037287     t=   859738.3
Qu     215014 E=     -399.2195419548 steps=  809 RMS= 0.87735E-03 Markov E=    -420.5037287     t=   859741.1
Qu     215015 E=     -396.1071304736 steps=  481 RMS= 0.75823E-03 Markov E=    -420.5037287     t=   859742.5
Qu     215016 E=     -420.5037024506 steps=  305 RMS= 0.88289E-03 Markov E=    -420.5037287     t=   859743.2
Qu     215017 E=     -396.5534780351 steps=  482 RMS= 0.69074E-03 Markov E=    -420.5037025     t=   859744.6
Qu     215018 E=     -420.5038657827 steps=  669 RMS= 0.69414E-03 Markov E=    -420.5037025     t=   859746.9
Qu     215019 E=     -420.5037236309 steps=  611 RMS= 0.91182E-03 Markov E=    -420.5038658     t=   859748.9
Qu     215020 E=     -414.1747800122 steps=  493 RMS= 0.93799E-03 Markov E=    -420.5037236     t=   859750.4
Qu     215021 E=     2967.1357477959 steps=  812 RMS= 0.99597E-03 Markov E=    -420.5037236     t=   859753.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215022  did not converge
Qu     215022 E=   414308.8616949762 steps= 7228 RMS= 0.21624E-01 Markov E=    -420.5037236     t=   859786.7
Qu     215023 E=     -418.1076334808 steps=  375 RMS= 0.87519E-03 Markov E=    -420.5037236     t=   859787.7
Qu     215024 E=     -399.7735452453 steps=  520 RMS= 0.92197E-03 Markov E=    -420.5037236     t=   859789.3
Qu     215025 E=     -416.8078044419 steps=  405 RMS= 0.97707E-03 Markov E=    -420.5037236     t=   859790.4
Qu     215026 E=     -415.8551356395 steps=  699 RMS= 0.97566E-03 Markov E=    -416.8078044     t=   859792.9
Qu     215027 E=     -417.5546302465 steps=  413 RMS= 0.98560E-03 Markov E=    -416.8078044     t=   859794.0
Qu     215028 E=     -418.7889235805 steps=  437 RMS= 0.96165E-03 Markov E=    -417.5546302     t=   859795.3
Qu     215029 E=     -419.0296462304 steps=  348 RMS= 0.97350E-03 Markov E=    -418.7889236     t=   859796.2
Qu     215030 E=     -410.2049572650 steps=  659 RMS= 0.97525E-03 Markov E=    -419.0296462     t=   859798.4
Qu     215031 E=     2087.7462296665 steps=  634 RMS= 0.67270E-03 Markov E=    -419.0296462     t=   859800.4
Qu     215032 E=     -400.9722811406 steps=  844 RMS= 0.82059E-03 Markov E=    -419.0296462     t=   859803.5
Qu     215033 E=     -411.5464562793 steps=  492 RMS= 0.99861E-03 Markov E=    -419.0296462     t=   859805.0
Qu     215034 E=     -414.7632809404 steps=  429 RMS= 0.81234E-03 Markov E=    -419.0296462     t=   859806.2
Qu     215035 E=     -411.6674731181 steps=  744 RMS= 0.96094E-03 Markov E=    -419.0296462     t=   859808.8
Qu     215036 E=     -406.3913958094 steps=  484 RMS= 0.95256E-03 Markov E=    -419.0296462     t=   859810.2
Qu     215037 E=     -388.2065338240 steps=  771 RMS= 0.82632E-03 Markov E=    -419.0296462     t=   859813.0
Qu     215038 E=     -418.3518935772 steps=  368 RMS= 0.90605E-03 Markov E=    -419.0296462     t=   859814.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215039  did not converge
Qu     215039 E=   147592.5664046949 steps= 4254 RMS= 0.11144E-02 Markov E=    -418.3518936     t=   859833.6
Qu     215040 E=     -415.3247281225 steps=  426 RMS= 0.87179E-03 Markov E=    -418.3518936     t=   859834.8
Qu     215041 E=     -398.2023667075 steps=  522 RMS= 0.99569E-03 Markov E=    -418.3518936     t=   859836.4
Qu     215042 E=     -398.5676696598 steps=  794 RMS= 0.95608E-03 Markov E=    -418.3518936     t=   859839.2
Qu     215043 E=     -418.3519115910 steps=  380 RMS= 0.92786E-03 Markov E=    -418.3518936     t=   859840.2
Qu     215044 E=     -403.7410055955 steps=  683 RMS= 0.95652E-03 Markov E=    -418.3519116     t=   859842.5
Qu     215045 E=     -399.9742925729 steps=  453 RMS= 0.67919E-03 Markov E=    -418.3519116     t=   859843.8
Qu     215046 E=     -407.9273993776 steps=  509 RMS= 0.80081E-03 Markov E=    -418.3519116     t=   859845.3
Qu     215047 E=     -416.8391181674 steps=  395 RMS= 0.93408E-03 Markov E=    -418.3519116     t=   859846.4
Qu     215048 E=     -412.3814794354 steps=  390 RMS= 0.92131E-03 Markov E=    -416.8391182     t=   859847.4
Qu     215049 E=     -416.8391319741 steps=  396 RMS= 0.93127E-03 Markov E=    -416.8391182     t=   859848.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215050  did not converge
Qu     215050 E=   401890.5530701099 steps= 6993 RMS= 0.83940E-02 Markov E=    -416.8391320     t=   859880.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     215051 E=     -419.4608849892 steps=  433 RMS= 0.98097E-03 Markov E=    -416.8391320     t=   859882.1
Qu     215052 E=     -409.4518676342 steps=  612 RMS= 0.97673E-03 Markov E=    -419.4608850     t=   859884.1
Qu     215053 E=     -410.2358594789 steps=  480 RMS= 0.89551E-03 Markov E=    -419.4608850     t=   859885.5
Qu     215054 E=     -398.9269736390 steps=  490 RMS= 0.97629E-03 Markov E=    -419.4608850     t=   859887.0
Qu     215055 E=     -416.8739503187 steps=  429 RMS= 0.90739E-03 Markov E=    -419.4608850     t=   859888.2
Qu     215056 E=     -416.8739470601 steps=  444 RMS= 0.98037E-03 Markov E=    -416.8739503     t=   859889.5
Qu     215057 E=     -397.1504547766 steps=  507 RMS= 0.93802E-03 Markov E=    -416.8739471     t=   859891.0
Qu     215058 E=     -416.8820240454 steps=  441 RMS= 0.95645E-03 Markov E=    -416.8739471     t=   859892.2
Qu     215059 E=     -416.8739392663 steps=  433 RMS= 0.98247E-03 Markov E=    -416.8820240     t=   859893.5
Qu     215060 E=     -416.8739390679 steps=  362 RMS= 0.69180E-03 Markov E=    -416.8739393     t=   859894.4
Qu     215061 E=     -416.6029760757 steps=  407 RMS= 0.83000E-03 Markov E=    -416.8739391     t=   859895.6
Qu     215062 E=     -416.9003927527 steps=  717 RMS= 0.96300E-03 Markov E=    -416.6029761     t=   859898.1
Qu     215063 E=     2108.9801168372 steps= 1005 RMS= 0.93158E-03 Markov E=    -416.9003928     t=   859901.8
Qu     215064 E=     -404.4243347260 steps=  757 RMS= 0.86220E-03 Markov E=    -416.9003928     t=   859904.4
Qu     215065 E=     -418.8838283170 steps=  494 RMS= 0.97233E-03 Markov E=    -416.9003928     t=   859905.9
Qu     215066 E=     -406.6490212114 steps=  446 RMS= 0.81624E-03 Markov E=    -418.8838283     t=   859907.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215067  did not converge
Qu     215067 E=   413654.7618196641 steps= 5155 RMS= 0.11152E-01 Markov E=    -418.8838283     t=   859931.0
Qu     215068 E=     -404.4345872375 steps=  721 RMS= 0.88690E-03 Markov E=    -418.8838283     t=   859933.5
Qu     215069 E=     -403.0187859911 steps=  714 RMS= 0.84451E-03 Markov E=    -418.8838283     t=   859936.0
Qu     215070 E=     -397.5541226956 steps=  786 RMS= 0.85616E-03 Markov E=    -418.8838283     t=   859938.8
Qu     215071 E=     -403.0525023112 steps=  745 RMS= 0.82738E-03 Markov E=    -418.8838283     t=   859941.4
Qu     215072 E=     -410.1371134681 steps=  946 RMS= 0.96247E-03 Markov E=    -418.8838283     t=   859944.8
Qu     215073 E=     -416.6029788533 steps=  609 RMS= 0.98312E-03 Markov E=    -418.8838283     t=   859946.8
Qu     215074 E=     -411.6254502209 steps=  602 RMS= 0.95286E-03 Markov E=    -418.8838283     t=   859948.8
Qu     215075 E=     -414.5434043528 steps=  610 RMS= 0.85579E-03 Markov E=    -418.8838283     t=   859950.9
Qu     215076 E=     -375.4735653619 steps=  689 RMS= 0.98199E-03 Markov E=    -418.8838283     t=   859953.1
Qu     215077 E=     -404.4345861933 steps=  682 RMS= 0.96280E-03 Markov E=    -418.8838283     t=   859955.4
Qu     215078 E=     -401.4975785434 steps=  516 RMS= 0.96511E-03 Markov E=    -418.8838283     t=   859957.0
Qu     215079 E=     -409.6786187899 steps=  553 RMS= 0.95698E-03 Markov E=    -418.8838283     t=   859958.7
Qu     215080 E=     -415.1689713078 steps=  833 RMS= 0.76013E-03 Markov E=    -418.8838283     t=   859961.7
Qu     215081 E=     -416.6029921979 steps=  508 RMS= 0.93627E-03 Markov E=    -418.8838283     t=   859963.3
Qu     215082 E=     -418.5135377136 steps= 1146 RMS= 0.94381E-03 Markov E=    -418.8838283     t=   859967.7
Qu     215083 E=     -397.5893521757 steps=  598 RMS= 0.98856E-03 Markov E=    -418.5135377     t=   859969.6
Qu     215084 E=     -395.5417101939 steps=  570 RMS= 0.86356E-03 Markov E=    -418.5135377     t=   859971.4
Qu     215085 E=     -413.0181100777 steps=  493 RMS= 0.91605E-03 Markov E=    -418.5135377     t=   859972.9
Qu     215086 E=     -418.5135287461 steps=  457 RMS= 0.79130E-03 Markov E=    -418.5135377     t=   859974.2
Qu     215087 E=     -412.6830047869 steps=  722 RMS= 0.74068E-03 Markov E=    -418.5135287     t=   859976.7
Qu     215088 E=     -390.9996491040 steps=  748 RMS= 0.91620E-03 Markov E=    -418.5135287     t=   859979.3
Qu     215089 E=     -413.0180984098 steps=  436 RMS= 0.92499E-03 Markov E=    -418.5135287     t=   859980.6
Qu     215090 E=     -418.5135246201 steps=  623 RMS= 0.96238E-03 Markov E=    -418.5135287     t=   859982.7
Qu     215091 E=     -406.2942662584 steps=  489 RMS= 0.99756E-03 Markov E=    -418.5135246     t=   859984.1
Qu     215092 E=     -418.5135219656 steps=  677 RMS= 0.71123E-03 Markov E=    -418.5135246     t=   859986.5
Qu     215093 E=     -403.0352076541 steps=  591 RMS= 0.98119E-03 Markov E=    -418.5135220     t=   859988.4
Qu     215094 E=     -400.6364964739 steps=  606 RMS= 0.90140E-03 Markov E=    -418.5135220     t=   859990.3
Qu     215095 E=     -418.5227627024 steps=  719 RMS= 0.86486E-03 Markov E=    -418.5135220     t=   859992.9
Qu     215096 E=     -413.0181053185 steps=  505 RMS= 0.81841E-03 Markov E=    -418.5227627     t=   859994.4
Qu     215097 E=     2075.5334235294 steps=  861 RMS= 0.75959E-03 Markov E=    -418.5227627     t=   859997.5
Qu     215098 E=     -418.5135145903 steps=  343 RMS= 0.87816E-03 Markov E=    -418.5227627     t=   859998.4
Qu     215099 E=     -418.5135146343 steps=  351 RMS= 0.91932E-03 Markov E=    -418.5135146     t=   859999.3
Qu     215100 E=     -418.5135219327 steps=  389 RMS= 0.88413E-03 Markov E=    -418.5135146     t=   860000.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     215101 E=     -411.5503638904 steps=  439 RMS= 0.93096E-03 Markov E=    -418.5135219     t=   860001.7
Qu     215102 E=     -395.5945940438 steps=  431 RMS= 0.98661E-03 Markov E=    -418.5135219     t=   860002.9
Qu     215103 E=     -415.0272214315 steps=  450 RMS= 0.81632E-03 Markov E=    -418.5135219     t=   860004.2
Qu     215104 E=     -397.6632737390 steps=  502 RMS= 0.91179E-03 Markov E=    -418.5135219     t=   860005.7
Qu     215105 E=     -415.3345875155 steps=  606 RMS= 0.96330E-03 Markov E=    -418.5135219     t=   860007.7
Qu     215106 E=     -411.5363756514 steps=  403 RMS= 0.91834E-03 Markov E=    -418.5135219     t=   860008.8
Qu     215107 E=     -418.5135206887 steps=  611 RMS= 0.84708E-03 Markov E=    -418.5135219     t=   860010.9
Qu     215108 E=     -418.5135100546 steps=  339 RMS= 0.82050E-03 Markov E=    -418.5135207     t=   860011.8
Qu     215109 E=     -412.6830526835 steps=  533 RMS= 0.77380E-03 Markov E=    -418.5135101     t=   860013.4
Qu     215110 E=     -418.5135188800 steps=  408 RMS= 0.90374E-03 Markov E=    -418.5135101     t=   860014.6
Qu     215111 E=     -401.8695273458 steps=  519 RMS= 0.98271E-03 Markov E=    -418.5135189     t=   860016.2
Qu     215112 E=     -418.5135077132 steps=  368 RMS= 0.95329E-03 Markov E=    -418.5135189     t=   860017.2
Qu     215113 E=     -411.5503732672 steps=  551 RMS= 0.89034E-03 Markov E=    -418.5135077     t=   860018.9
Qu     215114 E=     -413.0181053049 steps=  636 RMS= 0.84692E-03 Markov E=    -418.5135077     t=   860021.1
Qu     215115 E=     -418.5135182736 steps=  376 RMS= 0.84535E-03 Markov E=    -418.5135077     t=   860022.1
Qu     215116 E=     -409.2629797337 steps=  954 RMS= 0.65962E-03 Markov E=    -418.5135183     t=   860025.6
Qu     215117 E=     -400.6233868961 steps=  991 RMS= 0.60645E-03 Markov E=    -418.5135183     t=   860029.3
Qu     215118 E=     -418.5134957110 steps=  381 RMS= 0.92229E-03 Markov E=    -418.5135183     t=   860030.4
Qu     215119 E=     -418.5134811441 steps=  391 RMS= 0.96594E-03 Markov E=    -418.5134957     t=   860031.5
Qu     215120 E=     -402.6261987901 steps=  609 RMS= 0.89967E-03 Markov E=    -418.5134811     t=   860033.4
Qu     215121 E=     -389.7369557612 steps=  717 RMS= 0.69667E-03 Markov E=    -418.5134811     t=   860035.7
Qu     215122 E=     -395.5945840151 steps=  594 RMS= 0.95708E-03 Markov E=    -418.5134811     t=   860037.6
Qu     215123 E=     -418.5135153297 steps=  649 RMS= 0.86283E-03 Markov E=    -418.5134811     t=   860039.8
Qu     215124 E=     -393.6501015045 steps=  786 RMS= 0.86373E-03 Markov E=    -418.5135153     t=   860042.5
Qu     215125 E=     -418.5134616790 steps=  440 RMS= 0.98612E-03 Markov E=    -418.5135153     t=   860043.7
Qu     215126 E=     -418.5135301700 steps=  533 RMS= 0.83710E-03 Markov E=    -418.5134617     t=   860045.4
Qu     215127 E=     -416.8550607031 steps=  501 RMS= 0.96174E-03 Markov E=    -418.5135302     t=   860046.9
Qu     215128 E=     -394.0045129434 steps=  865 RMS= 0.83331E-03 Markov E=    -416.8550607     t=   860050.0
Qu     215129 E=     -411.9913292426 steps=  557 RMS= 0.90555E-03 Markov E=    -416.8550607     t=   860051.8
Qu     215130 E=     -409.8901216934 steps=  773 RMS= 0.71082E-03 Markov E=    -416.8550607     t=   860054.5
Qu     215131 E=     -411.9912864455 steps=  763 RMS= 0.92802E-03 Markov E=    -416.8550607     t=   860057.2
Qu     215132 E=     -416.8550528809 steps=  474 RMS= 0.82546E-03 Markov E=    -416.8550607     t=   860058.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215133  did not converge
Qu     215133 E=   944072.4284133995 steps= 6935 RMS= 0.19328E-01 Markov E=    -416.8550529     t=   860090.1
Qu     215134 E=     -394.6195465259 steps=  414 RMS= 0.99690E-03 Markov E=    -416.8550529     t=   860091.3
Qu     215135 E=     -416.8550571100 steps=  351 RMS= 0.77297E-03 Markov E=    -416.8550529     t=   860092.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215136  did not converge
Qu     215136 E=   564364.2456793340 steps= 4542 RMS= 0.61803E-02 Markov E=    -416.8550571     t=   860112.9
Qu     215137 E=     -409.9374222375 steps=  396 RMS= 0.85962E-03 Markov E=    -416.8550571     t=   860114.0
Qu     215138 E=     -399.8609618772 steps=  462 RMS= 0.68957E-03 Markov E=    -416.8550571     t=   860115.4
Qu     215139 E=     -411.7357105456 steps=  559 RMS= 0.76656E-03 Markov E=    -416.8550571     t=   860117.1
Qu     215140 E=     -413.6602170664 steps=  409 RMS= 0.63490E-03 Markov E=    -411.7357105     t=   860118.3
Qu     215141 E=     -415.9110918677 steps=  773 RMS= 0.99500E-03 Markov E=    -413.6602171     t=   860121.0
Qu     215142 E=     -415.9137719601 steps=  506 RMS= 0.79340E-03 Markov E=    -415.9110919     t=   860122.5
Qu     215143 E=     -401.5473622449 steps=  701 RMS= 0.84668E-03 Markov E=    -415.9137720     t=   860125.0
Qu     215144 E=     -413.6602222555 steps=  566 RMS= 0.83885E-03 Markov E=    -415.9137720     t=   860126.8
Qu     215145 E=     2968.4091984961 steps=  611 RMS= 0.88120E-03 Markov E=    -415.9137720     t=   860128.8
Qu     215146 E=     -415.9110891193 steps=  483 RMS= 0.82936E-03 Markov E=    -415.9137720     t=   860130.3
Qu     215147 E=     -397.0377094078 steps=  686 RMS= 0.92380E-03 Markov E=    -415.9110891     t=   860132.7
Qu     215148 E=     -407.2702717408 steps=  462 RMS= 0.91810E-03 Markov E=    -415.9110891     t=   860134.0
Qu     215149 E=     -410.0241346099 steps=  466 RMS= 0.91787E-03 Markov E=    -415.9110891     t=   860135.4
Qu     215150 E=     -394.3653823974 steps=  757 RMS= 0.83540E-03 Markov E=    -415.9110891     t=   860137.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     215151 E=     -411.9912903072 steps=  636 RMS= 0.63173E-03 Markov E=    -415.9110891     t=   860140.1
Qu     215152 E=     -377.0199260720 steps=  716 RMS= 0.85313E-03 Markov E=    -415.9110891     t=   860142.5
Qu     215153 E=     -411.0757487631 steps=  510 RMS= 0.88866E-03 Markov E=    -415.9110891     t=   860144.0
Qu     215154 E=     -415.9110536576 steps=  317 RMS= 0.73037E-03 Markov E=    -415.9110891     t=   860144.8
Qu     215155 E=     -410.3928932686 steps=  484 RMS= 0.76139E-03 Markov E=    -415.9110537     t=   860146.3
Qu     215156 E=     -404.0223634529 steps=  775 RMS= 0.80624E-03 Markov E=    -415.9110537     t=   860149.0
Qu     215157 E=     -412.0537479692 steps=  504 RMS= 0.86827E-03 Markov E=    -415.9110537     t=   860150.5
Qu     215158 E=     -406.9416142682 steps=  463 RMS= 0.87794E-03 Markov E=    -415.9110537     t=   860151.9
Qu     215159 E=     -366.0803646714 steps=  667 RMS= 0.93777E-03 Markov E=    -415.9110537     t=   860154.1
Qu     215160 E=     -404.7750708041 steps=  679 RMS= 0.92335E-03 Markov E=    -415.9110537     t=   860156.5
Qu     215161 E=     -413.6602204491 steps=  449 RMS= 0.86863E-03 Markov E=    -415.9110537     t=   860157.8
Qu     215162 E=     -405.7349268803 steps=  744 RMS= 0.72927E-03 Markov E=    -415.9110537     t=   860160.4
Qu     215163 E=     -415.9110963221 steps=  495 RMS= 0.83223E-03 Markov E=    -415.9110537     t=   860161.8
WARNING - Quench  215164  did not converge
Qu     215164 E=  1063459.9709714000 steps=10000 RMS=  7.8423     Markov E=    -415.9110963     t=   860207.5
Qu     215165 E=     -410.3928473450 steps=  680 RMS= 0.93542E-03 Markov E=    -415.9110963     t=   860209.9
Qu     215166 E=     -410.3928726643 steps=  817 RMS= 0.95057E-03 Markov E=    -415.9110963     t=   860212.8
Qu     215167 E=     -415.1708425290 steps=  530 RMS= 0.57574E-03 Markov E=    -415.9110963     t=   860214.5
Qu     215168 E=     -396.4366622866 steps=  561 RMS= 0.94724E-03 Markov E=    -415.1708425     t=   860216.2
Qu     215169 E=     -395.6960851987 steps=  702 RMS= 0.99424E-03 Markov E=    -415.1708425     t=   860218.6
Qu     215170 E=     -415.1708297504 steps=  407 RMS= 0.79530E-03 Markov E=    -415.1708425     t=   860219.7
Qu     215171 E=     -398.5376921833 steps=  577 RMS= 0.87394E-03 Markov E=    -415.1708298     t=   860221.6
Qu     215172 E=     -410.0846708324 steps=  658 RMS= 0.99696E-03 Markov E=    -415.1708298     t=   860223.8
Qu     215173 E=     -399.2254224301 steps=  517 RMS= 0.90655E-03 Markov E=    -415.1708298     t=   860225.3
Qu     215174 E=     -415.1708254751 steps=  407 RMS= 0.97206E-03 Markov E=    -415.1708298     t=   860226.5
Qu     215175 E=     -410.7081564778 steps=  432 RMS= 0.97647E-03 Markov E=    -415.1708255     t=   860227.7
Qu     215176 E=     -410.1617429189 steps=  631 RMS= 0.95512E-03 Markov E=    -415.1708255     t=   860229.8
Qu     215177 E=     -406.9415867498 steps=  705 RMS= 0.85106E-03 Markov E=    -415.1708255     t=   860232.2
Qu     215178 E=     -407.0738620092 steps=  745 RMS= 0.64326E-03 Markov E=    -415.1708255     t=   860234.9
Qu     215179 E=     -397.8649795776 steps=  443 RMS= 0.97957E-03 Markov E=    -415.1708255     t=   860236.1
Qu     215180 E=     -406.6922427509 steps=  955 RMS= 0.92443E-03 Markov E=    -415.1708255     t=   860239.7
Qu     215181 E=     -397.1948780084 steps=  517 RMS= 0.98878E-03 Markov E=    -415.1708255     t=   860241.3
Qu     215182 E=     -410.1618070300 steps=  506 RMS= 0.66914E-03 Markov E=    -415.1708255     t=   860242.8
Qu     215183 E=     -409.3634589275 steps=  461 RMS= 0.92235E-03 Markov E=    -415.1708255     t=   860244.2
Qu     215184 E=     -411.0946739499 steps=  448 RMS= 0.90274E-03 Markov E=    -415.1708255     t=   860245.5
Qu     215185 E=     -410.7081660145 steps=  514 RMS= 0.71726E-03 Markov E=    -415.1708255     t=   860247.0
Qu     215186 E=     -403.5056092211 steps=  866 RMS= 0.76490E-03 Markov E=    -415.1708255     t=   860250.1
Qu     215187 E=     -398.1452128698 steps=  676 RMS= 0.94669E-03 Markov E=    -415.1708255     t=   860252.4
Qu     215188 E=     -402.5707316125 steps= 1045 RMS= 0.92690E-03 Markov E=    -415.1708255     t=   860256.3
Qu     215189 E=     -415.9110737996 steps=  661 RMS= 0.99250E-03 Markov E=    -415.1708255     t=   860258.6
Qu     215190 E=     -404.4750711146 steps=  573 RMS= 0.95841E-03 Markov E=    -415.9110738     t=   860260.5
Qu     215191 E=     -410.3928780968 steps=  563 RMS= 0.73723E-03 Markov E=    -415.9110738     t=   860262.3
Qu     215192 E=     -394.3652946606 steps=  747 RMS= 0.98385E-03 Markov E=    -415.9110738     t=   860264.8
Qu     215193 E=     -405.4528475080 steps=  768 RMS= 0.48219E-03 Markov E=    -415.9110738     t=   860267.6
WARNING - Quench  215194  did not converge
Qu     215194 E=  1027418.1135803810 steps=10000 RMS=  6.1403     Markov E=    -415.9110738     t=   860313.3
Qu     215195 E=     -411.4200498572 steps=  399 RMS= 0.94380E-03 Markov E=    -415.9110738     t=   860314.4
Qu     215196 E=     -415.9110659288 steps=  522 RMS= 0.85745E-03 Markov E=    -415.9110738     t=   860316.0
Qu     215197 E=     -397.0258612712 steps=  720 RMS= 0.88808E-03 Markov E=    -415.9110659     t=   860318.5
Qu     215198 E=     -410.0240999379 steps=  589 RMS= 0.84829E-03 Markov E=    -415.9110659     t=   860320.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215199  did not converge
Qu     215199 E=   564364.4928995015 steps= 3103 RMS= 0.84207E-02 Markov E=    -415.9110659     t=   860334.1
Qu     215200 E=     -387.6711805709 steps=  875 RMS= 0.64393E-03 Markov E=    -415.9110659     t=   860337.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     215201 E=     -406.9095314335 steps=  448 RMS= 0.97545E-03 Markov E=    -415.9110659     t=   860338.6
Qu     215202 E=     -413.6602178199 steps=  508 RMS= 0.93683E-03 Markov E=    -415.9110659     t=   860340.1
Qu     215203 E=     -413.5070733836 steps=  464 RMS= 0.99423E-03 Markov E=    -415.9110659     t=   860341.5
Qu     215204 E=     -412.5249034064 steps=  583 RMS= 0.91285E-03 Markov E=    -415.9110659     t=   860343.4
Qu     215205 E=     -410.1617934098 steps=  543 RMS= 0.83746E-03 Markov E=    -415.9110659     t=   860345.1
Qu     215206 E=     -415.9110519253 steps=  300 RMS= 0.90142E-03 Markov E=    -415.9110659     t=   860345.8
Qu     215207 E=     -415.9110920416 steps=  426 RMS= 0.89488E-03 Markov E=    -415.9110519     t=   860347.0
Qu     215208 E=     -404.2537583162 steps=  771 RMS= 0.81149E-03 Markov E=    -415.9110920     t=   860349.7
Qu     215209 E=     -415.9110739069 steps=  388 RMS= 0.95508E-03 Markov E=    -415.9110920     t=   860350.7
Qu     215210 E=     -410.3928932427 steps=  756 RMS= 0.70853E-03 Markov E=    -415.9110739     t=   860353.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215211  did not converge
Qu     215211 E=   406024.2317000275 steps= 5487 RMS= 0.48519E-02 Markov E=    -415.9110739     t=   860378.5
Qu     215212 E=     -410.3283810404 steps=  787 RMS= 0.98391E-03 Markov E=    -415.9110739     t=   860381.3
Qu     215213 E=     -415.9110669309 steps=  317 RMS= 0.98461E-03 Markov E=    -415.9110739     t=   860382.2
Qu     215214 E=     -404.6823307948 steps=  657 RMS= 0.79877E-03 Markov E=    -415.9110669     t=   860384.4
Qu     215215 E=     -415.9110901926 steps=  402 RMS= 0.94417E-03 Markov E=    -415.9110669     t=   860385.5
Qu     215216 E=     -415.9110982567 steps=  583 RMS= 0.97151E-03 Markov E=    -415.9110902     t=   860387.4
Qu     215217 E=     -415.9110971188 steps=  532 RMS= 0.97213E-03 Markov E=    -415.9110983     t=   860389.1
Qu     215218 E=     -409.5214624415 steps=  459 RMS= 0.85139E-03 Markov E=    -415.9110971     t=   860390.5
Qu     215219 E=     -389.8081761554 steps=  652 RMS= 0.88509E-03 Markov E=    -415.9110971     t=   860392.7
Qu     215220 E=     -410.0241448880 steps=  712 RMS= 0.52621E-03 Markov E=    -415.9110971     t=   860395.2
Qu     215221 E=     -400.3572812347 steps=  895 RMS= 0.99673E-03 Markov E=    -415.9110971     t=   860398.5
Qu     215222 E=     -407.8115379015 steps=  803 RMS= 0.70213E-03 Markov E=    -415.9110971     t=   860401.4
Qu     215223 E=     -415.9110904410 steps=  487 RMS= 0.89748E-03 Markov E=    -415.9110971     t=   860402.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215224  did not converge
Qu     215224 E=   413658.1468881452 steps= 4955 RMS= 0.59026E-02 Markov E=    -415.9110904     t=   860425.5
Qu     215225 E=     -409.3243672063 steps=  561 RMS= 0.81943E-03 Markov E=    -415.9110904     t=   860427.3
Qu     215226 E=     -394.6062310523 steps=  533 RMS= 0.99879E-03 Markov E=    -415.9110904     t=   860428.9
Qu     215227 E=     -398.2056778369 steps=  883 RMS= 0.82492E-03 Markov E=    -415.9110904     t=   860432.2
Qu     215228 E=     -415.9110440724 steps=  335 RMS= 0.99304E-03 Markov E=    -415.9110904     t=   860433.1
Qu     215229 E=     -415.9110707944 steps=  357 RMS= 0.99451E-03 Markov E=    -415.9110441     t=   860434.0
Qu     215230 E=     -398.8581692478 steps=  768 RMS= 0.93536E-03 Markov E=    -415.9110708     t=   860436.8
Qu     215231 E=     2959.5200241142 steps=  800 RMS= 0.51731E-03 Markov E=    -415.9110708     t=   860439.6
Qu     215232 E=     -402.7847196757 steps=  565 RMS= 0.91657E-03 Markov E=    -415.9110708     t=   860441.4
Qu     215233 E=     -415.9110581503 steps=  584 RMS= 0.89959E-03 Markov E=    -415.9110708     t=   860443.4
Qu     215234 E=     -410.1148828088 steps=  833 RMS= 0.85261E-03 Markov E=    -415.9110582     t=   860446.4
Qu     215235 E=     -413.3271277551 steps=  509 RMS= 0.92673E-03 Markov E=    -415.9110582     t=   860448.0
Qu     215236 E=     -415.9110342608 steps=  343 RMS= 0.91783E-03 Markov E=    -415.9110582     t=   860448.9
Qu     215237 E=     -410.2578236970 steps=  729 RMS= 0.94393E-03 Markov E=    -415.9110343     t=   860451.4
Qu     215238 E=     -405.7349298463 steps=  631 RMS= 0.94377E-03 Markov E=    -415.9110343     t=   860453.6
Qu     215239 E=     2089.3744851097 steps=  592 RMS= 0.98371E-03 Markov E=    -415.9110343     t=   860455.5
Qu     215240 E=     -415.1708450296 steps=  452 RMS= 0.64568E-03 Markov E=    -415.9110343     t=   860456.8
Qu     215241 E=     -415.9110589068 steps=  375 RMS= 0.88210E-03 Markov E=    -415.9110343     t=   860457.8
Qu     215242 E=     -392.5575143908 steps=  729 RMS= 0.84967E-03 Markov E=    -415.9110589     t=   860460.3
Qu     215243 E=     -415.9110938293 steps=  497 RMS= 0.71939E-03 Markov E=    -415.9110589     t=   860461.8
Qu     215244 E=     -410.3928967473 steps=  449 RMS= 0.93923E-03 Markov E=    -415.9110938     t=   860463.1
Qu     215245 E=     -415.9110978653 steps=  459 RMS= 0.77250E-03 Markov E=    -415.9110938     t=   860464.4
Qu     215246 E=     -409.0207073981 steps=  487 RMS= 0.74399E-03 Markov E=    -415.9110979     t=   860465.9
Qu     215247 E=     -410.3189249613 steps=  639 RMS= 0.98223E-03 Markov E=    -415.9110979     t=   860468.0
Qu     215248 E=     -395.2176927892 steps=  557 RMS= 0.74519E-03 Markov E=    -415.9110979     t=   860469.7
Qu     215249 E=     -395.8884074576 steps=  485 RMS= 0.96104E-03 Markov E=    -415.9110979     t=   860471.1
Qu     215250 E=     -410.3946214777 steps=  587 RMS= 0.94399E-03 Markov E=    -415.9110979     t=   860473.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     215251 E=     -410.3928224686 steps=  674 RMS= 0.95226E-03 Markov E=    -415.9110979     t=   860475.3
Qu     215252 E=     -414.4487089789 steps=  755 RMS= 0.98570E-03 Markov E=    -415.9110979     t=   860478.0
Qu     215253 E=     -413.6601640435 steps=  421 RMS= 0.89669E-03 Markov E=    -414.4487090     t=   860479.2
Qu     215254 E=     -415.9180604733 steps=  697 RMS= 0.82470E-03 Markov E=    -414.4487090     t=   860481.6
Qu     215255 E=     -415.9110890433 steps=  397 RMS= 0.98605E-03 Markov E=    -415.9180605     t=   860482.7
Qu     215256 E=     -415.9110930610 steps=  656 RMS= 0.74045E-03 Markov E=    -415.9110890     t=   860485.0
Qu     215257 E=     -413.6601995030 steps=  420 RMS= 0.97747E-03 Markov E=    -415.9110931     t=   860486.2
Qu     215258 E=     -395.8401101584 steps=  468 RMS= 0.99951E-03 Markov E=    -415.9110931     t=   860487.6
Qu     215259 E=     -415.9110998623 steps=  503 RMS= 0.79282E-03 Markov E=    -415.9110931     t=   860489.1
Qu     215260 E=     -410.0240125965 steps=  415 RMS= 0.96217E-03 Markov E=    -415.9110999     t=   860490.3
Qu     215261 E=     -406.5700092312 steps=  916 RMS= 0.83804E-03 Markov E=    -415.9110999     t=   860493.8
Qu     215262 E=     -397.7233234152 steps=  585 RMS= 0.73238E-03 Markov E=    -415.9110999     t=   860495.6
Qu     215263 E=     -410.3928682785 steps=  484 RMS= 0.89879E-03 Markov E=    -415.9110999     t=   860497.2
Qu     215264 E=     -415.9110960720 steps=  514 RMS= 0.88085E-03 Markov E=    -415.9110999     t=   860498.7
Qu     215265 E=     -415.9110922889 steps=  325 RMS= 0.81664E-03 Markov E=    -415.9110961     t=   860499.6
Qu     215266 E=     -410.0581870492 steps=  561 RMS= 0.88183E-03 Markov E=    -415.9110923     t=   860501.4
Qu     215267 E=     -410.3928809324 steps=  485 RMS= 0.90608E-03 Markov E=    -415.9110923     t=   860502.9
Qu     215268 E=     -401.7747110379 steps=  479 RMS= 0.85603E-03 Markov E=    -415.9110923     t=   860504.3
WARNING - Quench  215269  did not converge
Qu     215269 E=  1025522.2362347170 steps=10000 RMS=  4.3801     Markov E=    -415.9110923     t=   860550.5
Qu     215270 E=     -404.7816623266 steps=  515 RMS= 0.73295E-03 Markov E=    -415.9110923     t=   860552.0
Qu     215271 E=     -415.9110808198 steps=  418 RMS= 0.96916E-03 Markov E=    -415.9110923     t=   860553.2
Qu     215272 E=     -410.0177709556 steps=  362 RMS= 0.74133E-03 Markov E=    -415.9110808     t=   860554.2
Qu     215273 E=     -410.3928859005 steps=  762 RMS= 0.85151E-03 Markov E=    -415.9110808     t=   860556.9
Qu     215274 E=     -415.9110850929 steps=  372 RMS= 0.73998E-03 Markov E=    -415.9110808     t=   860557.9
Qu     215275 E=     -415.9110771194 steps=  357 RMS= 0.91031E-03 Markov E=    -415.9110851     t=   860558.9
Qu     215276 E=     -415.9110979709 steps=  458 RMS= 0.89448E-03 Markov E=    -415.9110771     t=   860560.2
Qu     215277 E=     -411.4200681873 steps=  677 RMS= 0.41687E-03 Markov E=    -415.9110980     t=   860562.6
Qu     215278 E=     -413.6601857530 steps=  364 RMS= 0.95052E-03 Markov E=    -415.9110980     t=   860563.5
Qu     215279 E=     3289.3480568804 steps=  586 RMS= 0.89552E-03 Markov E=    -415.9110980     t=   860565.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215280  did not converge
Qu     215280 E=   431814.6185412150 steps= 4166 RMS= 0.38756E-02 Markov E=    -415.9110980     t=   860584.3
Qu     215281 E=     -415.9110811561 steps=  414 RMS= 0.98869E-03 Markov E=    -415.9110980     t=   860585.4
Qu     215282 E=     -413.3271260652 steps=  380 RMS= 0.89769E-03 Markov E=    -415.9110812     t=   860586.4
Qu     215283 E=     -405.5014430304 steps=  442 RMS= 0.89661E-03 Markov E=    -415.9110812     t=   860587.7
Qu     215284 E=     -395.6417755772 steps=  587 RMS= 0.95604E-03 Markov E=    -415.9110812     t=   860589.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215285  did not converge
Qu     215285 E=   972334.4355491474 steps= 8262 RMS= 0.46928E-01 Markov E=    -415.9110812     t=   860626.8
Qu     215286 E=     -415.9110707304 steps=  539 RMS= 0.89360E-03 Markov E=    -415.9110812     t=   860628.5
Qu     215287 E=     -410.0241304017 steps=  617 RMS= 0.92977E-03 Markov E=    -415.9110707     t=   860630.5
Qu     215288 E=     3257.7173827117 steps=  468 RMS= 0.95548E-03 Markov E=    -415.9110707     t=   860631.9
Qu     215289 E=     -415.9110568171 steps=  306 RMS= 0.85045E-03 Markov E=    -415.9110707     t=   860632.7
Qu     215290 E=     -401.4528455578 steps=  564 RMS= 0.85702E-03 Markov E=    -415.9110568     t=   860634.4
Qu     215291 E=     -415.9110442084 steps=  297 RMS= 0.89712E-03 Markov E=    -415.9110568     t=   860635.2
Qu     215292 E=     -407.2703423172 steps=  735 RMS= 0.96712E-03 Markov E=    -415.9110442     t=   860637.7
Qu     215293 E=     -407.9584421767 steps=  301 RMS= 0.99487E-03 Markov E=    -415.9110442     t=   860638.5
Qu     215294 E=     -407.2607095557 steps=  596 RMS= 0.81721E-03 Markov E=    -415.9110442     t=   860640.4
Qu     215295 E=     -415.9110891395 steps=  376 RMS= 0.92487E-03 Markov E=    -415.9110442     t=   860641.4
Qu     215296 E=     -415.9110935954 steps=  628 RMS= 0.87728E-03 Markov E=    -415.9110891     t=   860643.5
Qu     215297 E=     -396.8744958714 steps=  761 RMS= 0.73277E-03 Markov E=    -415.9110936     t=   860646.1
Qu     215298 E=     -415.9110866948 steps=  611 RMS= 0.90383E-03 Markov E=    -415.9110936     t=   860648.1
Qu     215299 E=     -415.9111010301 steps=  567 RMS= 0.93956E-03 Markov E=    -415.9110867     t=   860650.0
Qu     215300 E=     -381.7283715413 steps=  812 RMS= 0.45348E-03 Markov E=    -415.9111010     t=   860652.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     215301 E=     -415.9273561146 steps=  556 RMS= 0.95554E-03 Markov E=    -415.9111010     t=   860654.7
Qu     215302 E=     -385.3565116105 steps=  529 RMS= 0.99061E-03 Markov E=    -415.9273561     t=   860656.3
Qu     215303 E=     -415.9110923906 steps=  368 RMS= 0.82110E-03 Markov E=    -415.9273561     t=   860657.2
Qu     215304 E=     -415.9110497760 steps=  401 RMS= 0.94513E-03 Markov E=    -415.9110924     t=   860658.4
Qu     215305 E=     -415.9110682967 steps=  390 RMS= 0.91321E-03 Markov E=    -415.9110498     t=   860659.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215306  did not converge
Qu     215306 E=   419748.6837004066 steps= 6046 RMS= 0.71341E-02 Markov E=    -415.9110683     t=   860686.9
Qu     215307 E=     -398.9456590914 steps=  722 RMS= 0.62155E-03 Markov E=    -415.9110683     t=   860689.4
Qu     215308 E=     -415.9110747018 steps=  440 RMS= 0.99792E-03 Markov E=    -415.9110683     t=   860690.7
Qu     215309 E=     -397.2739703813 steps=  668 RMS= 0.92667E-03 Markov E=    -415.9110747     t=   860692.9
Qu     215310 E=     -402.1016142755 steps=  463 RMS= 0.90450E-03 Markov E=    -415.9110747     t=   860694.3
Qu     215311 E=     -413.8378915646 steps=  416 RMS= 0.97468E-03 Markov E=    -415.9110747     t=   860695.4
Qu     215312 E=     -399.2920516539 steps=  479 RMS= 0.99611E-03 Markov E=    -413.8378916     t=   860696.9
Qu     215313 E=     -406.7607183518 steps=  582 RMS= 0.88149E-03 Markov E=    -413.8378916     t=   860698.8
Qu     215314 E=     -387.3188479331 steps=  632 RMS= 0.84357E-03 Markov E=    -413.8378916     t=   860700.9
WARNING - Quench  215315  did not converge
Qu     215315 E=   972334.3929568001 steps=10000 RMS= 0.12516     Markov E=    -413.8378916     t=   860746.4
Qu     215316 E=     -413.1256374583 steps=  415 RMS= 0.96490E-03 Markov E=    -413.8378916     t=   860747.6
Qu     215317 E=     -402.9610115870 steps=  645 RMS= 0.83923E-03 Markov E=    -413.8378916     t=   860749.8
Qu     215318 E=     -405.7937220345 steps=  426 RMS= 0.99679E-03 Markov E=    -413.8378916     t=   860751.0
Qu     215319 E=     -395.4193867849 steps=  683 RMS= 0.69318E-03 Markov E=    -413.8378916     t=   860753.2
Qu     215320 E=     -410.2183332314 steps=  765 RMS= 0.81941E-03 Markov E=    -413.8378916     t=   860755.9
Qu     215321 E=     -414.3267503027 steps=  351 RMS= 0.78902E-03 Markov E=    -413.8378916     t=   860756.9
Qu     215322 E=     -413.3814404837 steps=  359 RMS= 0.90418E-03 Markov E=    -414.3267503     t=   860757.8
Qu     215323 E=     -410.5977658641 steps=  331 RMS= 0.94473E-03 Markov E=    -413.3814405     t=   860758.7
Qu     215324 E=     -402.6808021279 steps=  728 RMS= 0.99795E-03 Markov E=    -410.5977659     t=   860761.2
Qu     215325 E=     -410.5977709706 steps=  335 RMS= 0.90496E-03 Markov E=    -410.5977659     t=   860762.1
Qu     215326 E=     -400.1509669739 steps=  582 RMS= 0.98629E-03 Markov E=    -410.5977710     t=   860764.0
Qu     215327 E=     -380.6365895576 steps=  637 RMS= 0.82197E-03 Markov E=    -410.5977710     t=   860766.1
Qu     215328 E=     -410.2189771240 steps=  305 RMS= 0.94369E-03 Markov E=    -410.5977710     t=   860766.9
Qu     215329 E=     -415.8996427695 steps=  574 RMS= 0.90006E-03 Markov E=    -410.2189771     t=   860768.8
Qu     215330 E=     -415.4487504298 steps=  283 RMS= 0.99713E-03 Markov E=    -415.8996428     t=   860769.5
Qu     215331 E=     -418.1228273276 steps=  508 RMS= 0.98651E-03 Markov E=    -415.8996428     t=   860771.1
Qu     215332 E=     -399.5123856390 steps=  619 RMS= 0.86966E-03 Markov E=    -418.1228273     t=   860773.1
Qu     215333 E=     -396.7655758108 steps=  597 RMS= 0.96019E-03 Markov E=    -418.1228273     t=   860775.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215334  did not converge
Qu     215334 E=   972334.5298339908 steps= 9820 RMS= 0.21701E-01 Markov E=    -418.1228273     t=   860819.0
Qu     215335 E=     -413.3721337260 steps=  644 RMS= 0.77549E-03 Markov E=    -418.1228273     t=   860821.1
Qu     215336 E=     -415.1758104570 steps=  402 RMS= 0.93571E-03 Markov E=    -418.1228273     t=   860822.3
Qu     215337 E=     -415.1758039632 steps=  427 RMS= 0.75486E-03 Markov E=    -415.1758105     t=   860823.5
Qu     215338 E=     -392.2785900389 steps=  741 RMS= 0.75279E-03 Markov E=    -415.1758040     t=   860826.1
Qu     215339 E=     -408.2397946830 steps=  507 RMS= 0.94886E-03 Markov E=    -415.1758040     t=   860827.6
Qu     215340 E=     -409.7784609784 steps=  412 RMS= 0.71179E-03 Markov E=    -415.1758040     t=   860828.8
Qu     215341 E=     -404.7709246697 steps=  633 RMS= 0.90285E-03 Markov E=    -415.1758040     t=   860830.8
Qu     215342 E=     -415.1757721312 steps=  355 RMS= 0.85165E-03 Markov E=    -415.1758040     t=   860831.8
Qu     215343 E=     -405.7720740240 steps=  521 RMS= 0.91175E-03 Markov E=    -415.1757721     t=   860833.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215344  did not converge
Qu     215344 E=   413665.8481950840 steps= 5807 RMS= 0.57050E-02 Markov E=    -415.1757721     t=   860860.2
Qu     215345 E=     -406.2884336573 steps=  745 RMS= 0.87854E-03 Markov E=    -415.1757721     t=   860862.8
Qu     215346 E=     -397.0322120478 steps=  416 RMS= 0.91660E-03 Markov E=    -415.1757721     t=   860863.9
Qu     215347 E=     -413.2444263809 steps=  632 RMS= 0.91921E-03 Markov E=    -415.1757721     t=   860866.0
Qu     215348 E=     -415.1757878193 steps=  382 RMS= 0.97671E-03 Markov E=    -415.1757721     t=   860867.1
Qu     215349 E=     -392.5126742081 steps=  744 RMS= 0.58468E-03 Markov E=    -415.1757878     t=   860869.6
Qu     215350 E=     -409.3581432188 steps=  433 RMS= 0.96301E-03 Markov E=    -415.1757878     t=   860870.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     215351 E=     -415.1757961016 steps=  306 RMS= 0.91280E-03 Markov E=    -415.1757878     t=   860871.6
Qu     215352 E=     -408.8887952914 steps=  631 RMS= 0.98055E-03 Markov E=    -415.1757961     t=   860873.6
Qu     215353 E=     -413.1334065633 steps=  471 RMS= 0.99639E-03 Markov E=    -415.1757961     t=   860875.0
Qu     215354 E=     -408.3542740624 steps=  796 RMS= 0.92064E-03 Markov E=    -415.1757961     t=   860877.7
Qu     215355 E=     -413.2444173953 steps=  591 RMS= 0.83139E-03 Markov E=    -415.1757961     t=   860879.6
Qu     215356 E=     -416.6343280018 steps=  352 RMS= 0.91029E-03 Markov E=    -415.1757961     t=   860880.6
Qu     215357 E=     -413.1334128556 steps=  460 RMS= 0.79571E-03 Markov E=    -416.6343280     t=   860881.9
Qu     215358 E=     -413.2444162455 steps=  712 RMS= 0.56452E-03 Markov E=    -416.6343280     t=   860884.4
Qu     215359 E=     -416.3636648609 steps=  490 RMS= 0.94644E-03 Markov E=    -416.6343280     t=   860885.9
Qu     215360 E=     -411.9465556146 steps=  597 RMS= 0.69078E-03 Markov E=    -416.3636649     t=   860887.8
Qu     215361 E=     -417.3497392442 steps=  632 RMS= 0.98262E-03 Markov E=    -416.3636649     t=   860889.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215362  did not converge
Qu     215362 E=   557940.5438662221 steps= 5966 RMS= 0.46519E-01 Markov E=    -417.3497392     t=   860916.5
Qu     215363 E=     -417.3497350000 steps=  310 RMS= 0.76326E-03 Markov E=    -417.3497392     t=   860917.3
Qu     215364 E=     -409.7620758702 steps=  722 RMS= 0.70409E-03 Markov E=    -417.3497350     t=   860919.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215365  did not converge
Qu     215365 E=   922188.0178326414 steps= 5166 RMS= 0.25904E-01 Markov E=    -417.3497350     t=   860943.3
Qu     215366 E=     -409.5224574238 steps=  454 RMS= 0.97263E-03 Markov E=    -417.3497350     t=   860944.7
Qu     215367 E=     -413.2334863405 steps=  484 RMS= 0.93376E-03 Markov E=    -417.3497350     t=   860946.1
Qu     215368 E=     -411.5694539153 steps=  694 RMS= 0.98244E-03 Markov E=    -417.3497350     t=   860948.5
Qu     215369 E=     -413.1334039344 steps=  515 RMS= 0.92524E-03 Markov E=    -417.3497350     t=   860950.0
Qu     215370 E=     -413.1334164885 steps=  507 RMS= 0.83498E-03 Markov E=    -417.3497350     t=   860951.6
Qu     215371 E=     -417.3497354639 steps=  306 RMS= 0.93908E-03 Markov E=    -417.3497350     t=   860952.4
Qu     215372 E=     -398.0024242792 steps=  486 RMS= 0.89157E-03 Markov E=    -417.3497355     t=   860953.8
Qu     215373 E=     -412.7812247470 steps=  460 RMS= 0.83658E-03 Markov E=    -417.3497355     t=   860955.1
Qu     215374 E=     -414.2122192683 steps=  422 RMS= 0.98479E-03 Markov E=    -417.3497355     t=   860956.3
Qu     215375 E=     -416.6343344326 steps=  320 RMS= 0.82065E-03 Markov E=    -417.3497355     t=   860957.1
Qu     215376 E=     -413.1334147553 steps=  517 RMS= 0.99627E-03 Markov E=    -416.6343344     t=   860958.7
Qu     215377 E=     -413.1333520048 steps=  185 RMS= 0.93327E-03 Markov E=    -413.1334148     t=   860959.1
Qu     215378 E=     -400.3601230469 steps=  594 RMS= 0.79118E-03 Markov E=    -413.1333520     t=   860961.0
WARNING - Quench  215379  did not converge
Qu     215379 E=   419749.0693337913 steps=10000 RMS=  1.2478     Markov E=    -413.1333520     t=   861006.8
Qu     215380 E=     -413.1334031765 steps=  401 RMS= 0.84215E-03 Markov E=    -413.1333520     t=   861007.9
Qu     215381 E=     -398.9888327038 steps=  649 RMS= 0.85956E-03 Markov E=    -413.1334032     t=   861010.1
Qu     215382 E=     -395.6391924740 steps=  569 RMS= 0.82171E-03 Markov E=    -413.1334032     t=   861011.9
Qu     215383 E=     -413.1334072389 steps=  565 RMS= 0.98860E-03 Markov E=    -413.1334032     t=   861013.7
Qu     215384 E=     -411.4204936491 steps=  485 RMS= 0.82884E-03 Markov E=    -413.1334072     t=   861015.2
Qu     215385 E=     -412.9359727250 steps=  499 RMS= 0.98774E-03 Markov E=    -413.1334072     t=   861016.7
Qu     215386 E=     -413.1333893342 steps=  525 RMS= 0.93908E-03 Markov E=    -412.9359727     t=   861018.3
Qu     215387 E=     -415.3385248038 steps=  593 RMS= 0.95249E-03 Markov E=    -413.1333893     t=   861020.3
Qu     215388 E=     -400.4251358674 steps=  648 RMS= 0.83246E-03 Markov E=    -415.3385248     t=   861022.5
Qu     215389 E=     -413.2443986052 steps=  691 RMS= 0.70926E-03 Markov E=    -415.3385248     t=   861025.0
Qu     215390 E=     -377.4562432533 steps=  639 RMS= 0.97289E-03 Markov E=    -415.3385248     t=   861027.1
Qu     215391 E=     -417.0026240108 steps=  898 RMS= 0.87685E-03 Markov E=    -415.3385248     t=   861030.5
Qu     215392 E=     -415.1758050747 steps=  397 RMS= 0.87239E-03 Markov E=    -417.0026240     t=   861031.6
Qu     215393 E=     -415.1758103822 steps=  412 RMS= 0.72265E-03 Markov E=    -417.0026240     t=   861032.7
Qu     215394 E=     -397.4050840713 steps= 1199 RMS= 0.80766E-03 Markov E=    -417.0026240     t=   861037.4
Qu     215395 E=     -400.6005150450 steps=  515 RMS= 0.63205E-03 Markov E=    -417.0026240     t=   861039.0
Qu     215396 E=     -409.5224618221 steps=  477 RMS= 0.96131E-03 Markov E=    -417.0026240     t=   861040.4
Qu     215397 E=     -417.0028414300 steps=  416 RMS= 0.72188E-03 Markov E=    -417.0026240     t=   861041.6
Qu     215398 E=     -396.6898025066 steps=  459 RMS= 0.82212E-03 Markov E=    -417.0028414     t=   861042.9
Qu     215399 E=     -398.9616439639 steps=  652 RMS= 0.68142E-03 Markov E=    -417.0028414     t=   861045.1
Qu     215400 E=     -412.7522422265 steps=  698 RMS= 0.77011E-03 Markov E=    -417.0028414     t=   861047.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     215401 E=     -413.9746895333 steps=  524 RMS= 0.79347E-03 Markov E=    -417.0028414     t=   861049.2
Qu     215402 E=     -413.1413671088 steps=  784 RMS= 0.94213E-03 Markov E=    -417.0028414     t=   861052.0
Qu     215403 E=     -417.0028392962 steps=  488 RMS= 0.83630E-03 Markov E=    -417.0028414     t=   861053.5
Qu     215404 E=     -395.4117001384 steps=  459 RMS= 0.95783E-03 Markov E=    -417.0028393     t=   861054.8
Qu     215405 E=     -402.0243537172 steps=  499 RMS= 0.65714E-03 Markov E=    -417.0028393     t=   861056.3
Qu     215406 E=     -417.0028362922 steps=  295 RMS= 0.95364E-03 Markov E=    -417.0028393     t=   861057.1
Qu     215407 E=     -411.7873688111 steps=  378 RMS= 0.81613E-03 Markov E=    -417.0028363     t=   861058.1
Qu     215408 E=     -412.8000827047 steps=  431 RMS= 0.83281E-03 Markov E=    -417.0028363     t=   861059.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215409  did not converge
Qu     215409 E=     2774.0519589842 steps=  141 RMS=  18503.     Markov E=    -417.0028363     t=   861060.9
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP   9 in SEG  1 has failed the amide bond check with angle60.023 IICD=    81
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     215410 E=     -417.5394574631 steps=  571 RMS= 0.73392E-03 Markov E=    -417.0028363     t=   861062.7
Qu     215411 E=     -415.5196265507 steps=  372 RMS= 0.62784E-03 Markov E=    -417.5394575     t=   861063.7
Qu     215412 E=     -415.0033141293 steps=  449 RMS= 0.88161E-03 Markov E=    -415.5196266     t=   861065.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215413  did not converge
Qu     215413 E=  1028116.6159089270 steps= 3489 RMS= 0.17199E-01 Markov E=    -415.0033141     t=   861080.6
Qu     215414 E=     -415.8965151756 steps=  385 RMS= 0.78581E-03 Markov E=    -415.0033141     t=   861081.7
Qu     215415 E=     -391.6278784423 steps=  809 RMS= 0.69977E-03 Markov E=    -415.8965152     t=   861084.5
Qu     215416 E=     -418.1358879677 steps=  559 RMS= 0.99522E-03 Markov E=    -415.8965152     t=   861086.3
Qu     215417 E=     -402.0995583649 steps=  736 RMS= 0.77055E-03 Markov E=    -418.1358880     t=   861088.9
WARNING - Quench  215418  did not converge
Qu     215418 E=  1025882.4906467590 steps=10000 RMS=  1.6552     Markov E=    -418.1358880     t=   861134.2
Qu     215419 E=     -418.1358748224 steps=  399 RMS= 0.82949E-03 Markov E=    -418.1358880     t=   861135.4
Qu     215420 E=     -412.7489136442 steps=  468 RMS= 0.86642E-03 Markov E=    -418.1358748     t=   861136.8
Qu     215421 E=     -415.8965048655 steps=  546 RMS= 0.88741E-03 Markov E=    -418.1358748     t=   861138.5
Qu     215422 E=     -415.8965956771 steps=  538 RMS= 0.98568E-03 Markov E=    -418.1358748     t=   861140.2
Qu     215423 E=     -410.2522332570 steps=  370 RMS= 0.97584E-03 Markov E=    -418.1358748     t=   861141.2
Qu     215424 E=     -417.1658883064 steps=  493 RMS= 0.92694E-03 Markov E=    -418.1358748     t=   861142.7
Qu     215425 E=     -398.2995641979 steps=  670 RMS= 0.85693E-03 Markov E=    -417.1658883     t=   861145.0
Qu     215426 E=     -413.3793525970 steps=  454 RMS= 0.83538E-03 Markov E=    -417.1658883     t=   861146.4
Qu     215427 E=     -417.1658940406 steps=  379 RMS= 0.88114E-03 Markov E=    -417.1658883     t=   861147.4
Qu     215428 E=     -406.2522824818 steps=  361 RMS= 0.88092E-03 Markov E=    -417.1658940     t=   861148.3
Qu     215429 E=     -417.1658766092 steps=  372 RMS= 0.96404E-03 Markov E=    -417.1658940     t=   861149.4
Qu     215430 E=     -417.1658816187 steps=  416 RMS= 0.89734E-03 Markov E=    -417.1658766     t=   861150.5
Qu     215431 E=     -408.8444701282 steps=  621 RMS= 0.95376E-03 Markov E=    -417.1658816     t=   861152.5
Qu     215432 E=     -417.1658925458 steps=  485 RMS= 0.93370E-03 Markov E=    -417.1658816     t=   861154.0
Qu     215433 E=     -391.4839838486 steps=  665 RMS= 0.93466E-03 Markov E=    -417.1658925     t=   861156.2
Qu     215434 E=     -410.8912191547 steps=  375 RMS= 0.85793E-03 Markov E=    -417.1658925     t=   861157.2
Qu     215435 E=     -417.1658811229 steps=  398 RMS= 0.98476E-03 Markov E=    -417.1658925     t=   861158.3
Qu     215436 E=     -419.1357748225 steps=  303 RMS= 0.77739E-03 Markov E=    -417.1658811     t=   861159.1
Qu     215437 E=     -402.1034407662 steps=  603 RMS= 0.92377E-03 Markov E=    -419.1357748     t=   861161.0
Qu     215438 E=     -417.1658820223 steps=  419 RMS= 0.85294E-03 Markov E=    -419.1357748     t=   861162.2
Qu     215439 E=     -417.1658967044 steps=  409 RMS= 0.99675E-03 Markov E=    -419.1357748     t=   861163.4
Qu     215440 E=     -415.1401215398 steps=  601 RMS= 0.87316E-03 Markov E=    -419.1357748     t=   861165.4
Qu     215441 E=     -414.2029637727 steps=  485 RMS= 0.95729E-03 Markov E=    -419.1357748     t=   861166.9
Qu     215442 E=     -412.5450333829 steps=  767 RMS= 0.54553E-03 Markov E=    -419.1357748     t=   861169.6
Qu     215443 E=     -416.3558337369 steps=  614 RMS= 0.79884E-03 Markov E=    -419.1357748     t=   861171.7
Qu     215444 E=     -417.1658862049 steps=  449 RMS= 0.98836E-03 Markov E=    -419.1357748     t=   861173.0
Qu     215445 E=     -419.1357604913 steps=  335 RMS= 0.96681E-03 Markov E=    -419.1357748     t=   861173.8
Qu     215446 E=     -419.1357749935 steps=  263 RMS= 0.89286E-03 Markov E=    -419.1357605     t=   861174.5
Qu     215447 E=     -393.6308571255 steps=  439 RMS= 0.95418E-03 Markov E=    -419.1357750     t=   861175.7
Qu     215448 E=     -411.0734863296 steps=  873 RMS= 0.82314E-03 Markov E=    -419.1357750     t=   861178.9
Qu     215449 E=     -417.1658783476 steps=  358 RMS= 0.76101E-03 Markov E=    -419.1357750     t=   861179.9
Qu     215450 E=     -402.7067304718 steps=  525 RMS= 0.99497E-03 Markov E=    -419.1357750     t=   861181.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     215451 E=     -417.2028137988 steps=  308 RMS= 0.87996E-03 Markov E=    -419.1357750     t=   861182.3
Qu     215452 E=     -392.5952016490 steps=  567 RMS= 0.98028E-03 Markov E=    -419.1357750     t=   861184.2
Qu     215453 E=     -417.9958736950 steps=  341 RMS= 0.96866E-03 Markov E=    -419.1357750     t=   861185.1
Qu     215454 E=     -413.7646796163 steps=  411 RMS= 0.93504E-03 Markov E=    -417.9958737     t=   861186.2
Qu     215455 E=     -405.0656003906 steps=  437 RMS= 0.70845E-03 Markov E=    -417.9958737     t=   861187.5
Qu     215456 E=     -402.5543736252 steps=  598 RMS= 0.87811E-03 Markov E=    -417.9958737     t=   861189.5
Qu     215457 E=     -416.3725038470 steps=  364 RMS= 0.88032E-03 Markov E=    -417.9958737     t=   861190.4
Qu     215458 E=     -412.9127481841 steps=  333 RMS= 0.91935E-03 Markov E=    -416.3725038     t=   861191.3
Qu     215459 E=     -412.9127517084 steps=  333 RMS= 0.90604E-03 Markov E=    -412.9127482     t=   861192.2
Qu     215460 E=     -404.7233091066 steps=  602 RMS= 0.97584E-03 Markov E=    -412.9127517     t=   861194.2
Qu     215461 E=   147598.4647134330 steps= 4081 RMS= 0.88653E-03 Markov E=    -412.9127517     t=   861212.0
Qu     215462 E=     -408.9253688088 steps=  486 RMS= 0.99535E-03 Markov E=    -412.9127517     t=   861213.5
Qu     215463 E=     -415.9522155386 steps=  579 RMS= 0.99085E-03 Markov E=    -412.9127517     t=   861215.4
Qu     215464 E=     -389.9834852897 steps=  824 RMS= 0.98612E-03 Markov E=    -415.9522155     t=   861218.4
Qu     215465 E=     -388.6766548948 steps=  686 RMS= 0.99712E-03 Markov E=    -415.9522155     t=   861220.6
Qu     215466 E=     -403.1774757313 steps=  910 RMS= 0.85631E-03 Markov E=    -415.9522155     t=   861223.9
Qu     215467 E=     -415.9522163345 steps=  336 RMS= 0.87112E-03 Markov E=    -415.9522155     t=   861224.8
Qu     215468 E=     -413.5956286558 steps=  745 RMS= 0.87502E-03 Markov E=    -415.9522163     t=   861227.4
Qu     215469 E=     -392.2743597701 steps=  776 RMS= 0.78530E-03 Markov E=    -415.9522163     t=   861230.1
Qu     215470 E=     -413.5100885899 steps=  302 RMS= 0.91724E-03 Markov E=    -415.9522163     t=   861230.8
Qu     215471 E=     -401.7862063229 steps=  532 RMS= 0.91917E-03 Markov E=    -415.9522163     t=   861232.5
Qu     215472 E=     -395.9527861236 steps=  753 RMS= 0.81095E-03 Markov E=    -415.9522163     t=   861235.4
Qu     215473 E=     -410.6271051016 steps=  400 RMS= 0.73099E-03 Markov E=    -415.9522163     t=   861236.5
Qu     215474 E=     -414.4923870341 steps=  850 RMS= 0.84334E-03 Markov E=    -415.9522163     t=   861239.6
Qu     215475 E=     -412.9127607317 steps=  404 RMS= 0.70452E-03 Markov E=    -415.9522163     t=   861240.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215476  did not converge
Qu     215476 E=   418576.4186971000 steps= 4573 RMS= 0.16839E-02 Markov E=    -415.9522163     t=   861261.7
Qu     215477 E=     -394.3092687724 steps=  637 RMS= 0.80253E-03 Markov E=    -415.9522163     t=   861263.7
Qu     215478 E=     -403.5293557239 steps=  473 RMS= 0.84951E-03 Markov E=    -415.9522163     t=   861265.1
Qu     215479 E=     -407.8369521712 steps=  594 RMS= 0.80369E-03 Markov E=    -415.9522163     t=   861267.1
Qu     215480 E=     -391.1589021521 steps=  712 RMS= 0.87642E-03 Markov E=    -415.9522163     t=   861269.5
Qu     215481 E=     -413.4485089440 steps=  349 RMS= 0.75987E-03 Markov E=    -415.9522163     t=   861270.4
Qu     215482 E=     -417.2408351532 steps=  740 RMS= 0.93765E-03 Markov E=    -415.9522163     t=   861273.0
Qu     215483 E=     -413.1116770699 steps=  713 RMS= 0.98559E-03 Markov E=    -417.2408352     t=   861275.5
Qu     215484 E=     -417.2408474905 steps=  497 RMS= 0.84281E-03 Markov E=    -417.2408352     t=   861277.0
Qu     215485 E=     -412.0990335716 steps=  429 RMS= 0.88346E-03 Markov E=    -417.2408475     t=   861278.2
Qu     215486 E=     -397.3727379199 steps=  666 RMS= 0.69944E-03 Markov E=    -417.2408475     t=   861280.4
Qu     215487 E=     -399.1921574283 steps=  519 RMS= 0.89426E-03 Markov E=    -417.2408475     t=   861282.0
Qu     215488 E=     -395.7522114382 steps=  617 RMS= 0.92769E-03 Markov E=    -417.2408475     t=   861284.0
Qu     215489 E=     -401.9492561116 steps=  924 RMS= 0.76462E-03 Markov E=    -417.2408475     t=   861287.4
Qu     215490 E=     -412.2245412020 steps=  362 RMS= 0.89506E-03 Markov E=    -417.2408475     t=   861288.4
Qu     215491 E=     -400.3659031690 steps=  529 RMS= 0.92432E-03 Markov E=    -417.2408475     t=   861290.0
Qu     215492 E=     -406.6712961803 steps=  459 RMS= 0.83341E-03 Markov E=    -417.2408475     t=   861291.3
Qu     215493 E=     -412.0990266652 steps=  461 RMS= 0.89073E-03 Markov E=    -417.2408475     t=   861292.7
Qu     215494 E=     -416.9824446075 steps=  722 RMS= 0.86511E-03 Markov E=    -417.2408475     t=   861295.2
Qu     215495 E=     -411.0305280406 steps=  451 RMS= 0.96804E-03 Markov E=    -416.9824446     t=   861296.5
Qu     215496 E=     -410.3680280788 steps=  395 RMS= 0.86595E-03 Markov E=    -416.9824446     t=   861297.5
Qu     215497 E=     -414.0965215627 steps=  616 RMS= 0.96099E-03 Markov E=    -416.9824446     t=   861299.5
Qu     215498 E=     -416.9824550641 steps=  860 RMS= 0.95422E-03 Markov E=    -416.9824446     t=   861302.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215499  did not converge
Qu     215499 E=   147665.7091621466 steps= 3479 RMS= 0.17181E-02 Markov E=    -416.9824551     t=   861317.7
Qu     215500 E=     -412.3106124069 steps=  424 RMS= 0.89993E-03 Markov E=    -416.9824551     t=   861318.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     215501 E=     -399.1198490254 steps=  439 RMS= 0.84515E-03 Markov E=    -416.9824551     t=   861320.1
Qu     215502 E=     -414.4714489377 steps=  342 RMS= 0.86552E-03 Markov E=    -416.9824551     t=   861321.0
Qu     215503 E=     -393.5650966989 steps=  728 RMS= 0.90209E-03 Markov E=    -414.4714489     t=   861323.4
Qu     215504 E=     -409.5405812247 steps=  655 RMS= 0.94437E-03 Markov E=    -414.4714489     t=   861325.6
Qu     215505 E=     -407.9478196604 steps=  497 RMS= 0.99832E-03 Markov E=    -414.4714489     t=   861327.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215506  did not converge
Qu     215506 E=   418343.2019552526 steps= 5350 RMS= 0.32217E-02 Markov E=    -414.4714489     t=   861351.1
Qu     215507 E=     -414.4714538250 steps=  314 RMS= 0.91092E-03 Markov E=    -414.4714489     t=   861351.9
Qu     215508 E=     -388.1503413144 steps=  872 RMS= 0.82206E-03 Markov E=    -414.4714538     t=   861355.0
Qu     215509 E=     -396.4251184694 steps=  658 RMS= 0.67582E-03 Markov E=    -414.4714538     t=   861357.2
Qu     215510 E=     -406.0901545199 steps=  963 RMS= 0.99577E-03 Markov E=    -414.4714538     t=   861360.7
Qu     215511 E=     -414.9847481255 steps=  879 RMS= 0.84025E-03 Markov E=    -414.4714538     t=   861364.0
Qu     215512 E=     -417.6169479585 steps=  493 RMS= 0.95976E-03 Markov E=    -414.9847481     t=   861365.5
Qu     215513 E=     -394.3745048600 steps=  793 RMS= 0.86042E-03 Markov E=    -417.6169480     t=   861368.2
Qu     215514 E=     -417.6170175302 steps=  568 RMS= 0.99663E-03 Markov E=    -417.6169480     t=   861370.0
Qu     215515 E=     -411.3548127453 steps=  715 RMS= 0.76679E-03 Markov E=    -417.6170175     t=   861372.5
Qu     215516 E=     -412.8607604272 steps=  841 RMS= 0.85697E-03 Markov E=    -417.6170175     t=   861375.5
Qu     215517 E=     -395.0580800548 steps=  555 RMS= 0.89914E-03 Markov E=    -417.6170175     t=   861377.2
Qu     215518 E=     -413.6582646907 steps=  515 RMS= 0.82175E-03 Markov E=    -417.6170175     t=   861378.8
Qu     215519 E=     -413.3680738882 steps=  465 RMS= 0.82403E-03 Markov E=    -417.6170175     t=   861380.1
Qu     215520 E=     -392.0347425861 steps=  471 RMS= 0.97945E-03 Markov E=    -413.3680739     t=   861381.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215521  did not converge
Qu     215521 E=     -410.3245248780 steps=  990 RMS= 0.47380E-01 Markov E=    -413.3680739     t=   861386.1
Qu     215522 E=     -413.3680408014 steps=  382 RMS= 0.98836E-03 Markov E=    -413.3680739     t=   861387.2
Qu     215523 E=     -390.1690476803 steps=  863 RMS= 0.98313E-03 Markov E=    -413.3680408     t=   861390.8
Qu     215524 E=     -413.0573161152 steps=  466 RMS= 0.91342E-03 Markov E=    -413.3680408     t=   861392.3
Qu     215525 E=     -413.0572995605 steps=  372 RMS= 0.83890E-03 Markov E=    -413.0573161     t=   861393.5
Qu     215526 E=     -396.8957391282 steps=  971 RMS= 0.88078E-03 Markov E=    -413.0572996     t=   861397.3
Qu     215527 E=     -413.3680596049 steps=  702 RMS= 0.90158E-03 Markov E=    -413.0572996     t=   861399.7
Qu     215528 E=     -390.4770634701 steps=  615 RMS= 0.96385E-03 Markov E=    -413.3680596     t=   861401.7
Qu     215529 E=     -413.3669233987 steps=  592 RMS= 0.90228E-03 Markov E=    -413.3680596     t=   861403.6
Qu     215530 E=     -391.2203628311 steps=  519 RMS= 0.72015E-03 Markov E=    -413.3669234     t=   861405.2
WARNING - Quench  215531  did not converge
Qu     215531 E=  1032246.8167709090 steps=10000 RMS= 0.71005     Markov E=    -413.3669234     t=   861450.0
Qu     215532 E=     -399.1836823412 steps=  882 RMS= 0.98422E-03 Markov E=    -413.3669234     t=   861453.1
Qu     215533 E=     -413.3680716060 steps=  514 RMS= 0.87367E-03 Markov E=    -413.3669234     t=   861454.7
Qu     215534 E=     -413.3680620519 steps=  625 RMS= 0.88425E-03 Markov E=    -413.3680716     t=   861456.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215535  did not converge
Qu     215535 E=   145873.9787063130 steps= 3800 RMS= 0.16567     Markov E=    -413.3680621     t=   861472.1
Qu     215536 E=     3263.6342120317 steps=  835 RMS= 0.93317E-03 Markov E=    -413.3680621     t=   861475.0
Qu     215537 E=     -413.0572642605 steps=  342 RMS= 0.97635E-03 Markov E=    -413.3680621     t=   861475.9
Qu     215538 E=     -415.8067507849 steps=  332 RMS= 0.80173E-03 Markov E=    -413.0572643     t=   861476.8
Qu     215539 E=     -390.9118291167 steps=  535 RMS= 0.99391E-03 Markov E=    -415.8067508     t=   861478.4
Qu     215540 E=     -411.3109617310 steps=  530 RMS= 0.99971E-03 Markov E=    -415.8067508     t=   861480.0
Qu     215541 E=     -407.3956736944 steps=  443 RMS= 0.91181E-03 Markov E=    -415.8067508     t=   861481.3
Qu     215542 E=     -387.0272524594 steps=  727 RMS= 0.80460E-03 Markov E=    -415.8067508     t=   861483.7
Qu     215543 E=     -393.8215001741 steps=  620 RMS= 0.81393E-03 Markov E=    -415.8067508     t=   861485.6
Qu     215544 E=     -415.8067626679 steps=  462 RMS= 0.98787E-03 Markov E=    -415.8067508     t=   861487.0
Qu     215545 E=     -417.6429055345 steps=  444 RMS= 0.68559E-03 Markov E=    -415.8067627     t=   861488.2
Qu     215546 E=     -409.2887038929 steps=  699 RMS= 0.99250E-03 Markov E=    -417.6429055     t=   861490.6
Qu     215547 E=     -409.2887257507 steps=  642 RMS= 0.96409E-03 Markov E=    -417.6429055     t=   861492.7
Qu     215548 E=     -411.1458354482 steps=  644 RMS= 0.80809E-03 Markov E=    -417.6429055     t=   861494.8
Qu     215549 E=     -417.6169830209 steps=  327 RMS= 0.83573E-03 Markov E=    -417.6429055     t=   861495.7
Qu     215550 E=     -411.4648669837 steps=  550 RMS= 0.93425E-03 Markov E=    -417.6169830     t=   861497.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     215551 E=     -409.2560857870 steps=  630 RMS= 0.99615E-03 Markov E=    -417.6169830     t=   861499.4
Qu     215552 E=     -416.2676399128 steps=  575 RMS= 0.91126E-03 Markov E=    -417.6169830     t=   861501.3
Qu     215553 E=     -417.6169928840 steps=  502 RMS= 0.87508E-03 Markov E=    -417.6169830     t=   861502.8
Qu     215554 E=     -417.6169636905 steps=  266 RMS= 0.94856E-03 Markov E=    -417.6169929     t=   861503.4
Qu     215555 E=     -417.6169727699 steps=  324 RMS= 0.89304E-03 Markov E=    -417.6169637     t=   861504.3
Qu     215556 E=     -410.4374720416 steps=  401 RMS= 0.90396E-03 Markov E=    -417.6169728     t=   861505.3
Qu     215557 E=     -413.0573246936 steps=  422 RMS= 0.91903E-03 Markov E=    -417.6169728     t=   861506.5
Qu     215558 E=     -397.1616570278 steps=  536 RMS= 0.98838E-03 Markov E=    -417.6169728     t=   861508.1
Qu     215559 E=     -417.6169728628 steps=  332 RMS= 0.97563E-03 Markov E=    -417.6169728     t=   861508.9
Qu     215560 E=     -389.0274101405 steps=  745 RMS= 0.94465E-03 Markov E=    -417.6169729     t=   861511.3
Qu     215561 E=     -404.8816892758 steps=  640 RMS= 0.83883E-03 Markov E=    -417.6169729     t=   861513.5
Qu     215562 E=     -397.2299157699 steps=  479 RMS= 0.93604E-03 Markov E=    -417.6169729     t=   861514.9
Qu     215563 E=     2080.2241755592 steps=  841 RMS= 0.66787E-03 Markov E=    -417.6169729     t=   861517.8
Qu     215564 E=     -415.3058140957 steps=  472 RMS= 0.93188E-03 Markov E=    -417.6169729     t=   861519.2
Qu     215565 E=     -410.6555272241 steps=  378 RMS= 0.98354E-03 Markov E=    -415.3058141     t=   861520.2
Qu     215566 E=     -415.3058128375 steps=  371 RMS= 0.91890E-03 Markov E=    -415.3058141     t=   861521.2
Qu     215567 E=     -408.6973558401 steps=  644 RMS= 0.87482E-03 Markov E=    -415.3058128     t=   861523.4
Qu     215568 E=     -404.2262515355 steps=  441 RMS= 0.93386E-03 Markov E=    -415.3058128     t=   861524.7
Qu     215569 E=     -411.3109603396 steps=  468 RMS= 0.88481E-03 Markov E=    -415.3058128     t=   861526.1
Qu     215570 E=     -390.9191841232 steps=  467 RMS= 0.77728E-03 Markov E=    -415.3058128     t=   861527.4
Qu     215571 E=     -392.4784397202 steps=  474 RMS= 0.77994E-03 Markov E=    -415.3058128     t=   861528.8
Qu     215572 E=     -397.1386179126 steps=  601 RMS= 0.92785E-03 Markov E=    -415.3058128     t=   861530.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215573  did not converge
Qu     215573 E=   557937.2318209999 steps= 7757 RMS= 0.28646E-01 Markov E=    -415.3058128     t=   861565.4
Qu     215574 E=     -415.3058142386 steps=  465 RMS= 0.71704E-03 Markov E=    -415.3058128     t=   861566.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215575  did not converge
Qu     215575 E=   555563.0997988932 steps= 8542 RMS= 0.60437E-02 Markov E=    -415.3058142     t=   861604.6
Qu     215576 E=     -411.2612157223 steps=  954 RMS= 0.85280E-03 Markov E=    -415.3058142     t=   861608.0
Qu     215577 E=     -398.6892041535 steps=  764 RMS= 0.89462E-03 Markov E=    -415.3058142     t=   861610.7
Qu     215578 E=     -391.8318453373 steps=  654 RMS= 0.96699E-03 Markov E=    -415.3058142     t=   861612.9
Qu     215579 E=     -411.7942593247 steps=  415 RMS= 0.83193E-03 Markov E=    -415.3058142     t=   861614.0
Qu     215580 E=     -411.3109651468 steps=  532 RMS= 0.79622E-03 Markov E=    -415.3058142     t=   861615.7
Qu     215581 E=     -411.3108946847 steps=  360 RMS= 0.98133E-03 Markov E=    -411.3109651     t=   861616.6
Qu     215582 E=     -409.4061428114 steps=  701 RMS= 0.77021E-03 Markov E=    -411.3108947     t=   861619.0
Qu     215583 E=     -407.7147616077 steps=  452 RMS= 0.88240E-03 Markov E=    -411.3108947     t=   861620.3
Qu     215584 E=     -394.2331054244 steps=  801 RMS= 0.98881E-03 Markov E=    -411.3108947     t=   861623.1
WARNING - Quench  215585  did not converge
Qu     215585 E=  1027433.6323928240 steps=10000 RMS= 0.22393     Markov E=    -411.3108947     t=   861667.2
Qu     215586 E=     -397.9384855355 steps=  781 RMS= 0.74076E-03 Markov E=    -411.3108947     t=   861669.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215587  did not converge
Qu     215587 E=   971027.4652283167 steps= 8906 RMS= 0.45850E-01 Markov E=    -411.3108947     t=   861709.8
Qu     215588 E=     -392.3599373134 steps=  486 RMS= 0.91207E-03 Markov E=    -411.3108947     t=   861711.2
Qu     215589 E=     -411.3070784319 steps=  548 RMS= 0.79932E-03 Markov E=    -411.3108947     t=   861712.9
Qu     215590 E=     -411.3109206196 steps=  385 RMS= 0.90498E-03 Markov E=    -411.3070784     t=   861714.0
Qu     215591 E=     -397.3118881595 steps=  793 RMS= 0.59811E-03 Markov E=    -411.3109206     t=   861716.8
Qu     215592 E=     -411.7942857388 steps=  590 RMS= 0.83171E-03 Markov E=    -411.3109206     t=   861718.7
Qu     215593 E=     -412.4895041831 steps=  539 RMS= 0.82520E-03 Markov E=    -411.7942857     t=   861720.4
Qu     215594 E=     -412.4895003607 steps=  478 RMS= 0.76030E-03 Markov E=    -412.4895042     t=   861721.8
Qu     215595 E=     -410.5403660277 steps=  755 RMS= 0.66439E-03 Markov E=    -412.4895004     t=   861724.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215596  did not converge
Qu     215596 E=   400975.5428483596 steps= 8405 RMS= 0.79152E-02 Markov E=    -412.4895004     t=   861762.3
Qu     215597 E=     -409.3701963992 steps=  506 RMS= 0.93963E-03 Markov E=    -412.4895004     t=   861763.8
Qu     215598 E=     -413.7985772195 steps=  458 RMS= 0.79429E-03 Markov E=    -412.4895004     t=   861765.2
Qu     215599 E=     -410.0320886078 steps=  414 RMS= 0.96420E-03 Markov E=    -413.7985772     t=   861766.3
Qu     215600 E=     -413.7985710667 steps=  439 RMS= 0.82656E-03 Markov E=    -413.7985772     t=   861767.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     215601 E=     -413.7985401288 steps=  284 RMS= 0.97359E-03 Markov E=    -413.7985711     t=   861768.3
Qu     215602 E=     -408.7798049157 steps=  421 RMS= 0.86936E-03 Markov E=    -413.7985401     t=   861769.5
Qu     215603 E=     -407.7842436833 steps=  793 RMS= 0.77486E-03 Markov E=    -413.7985401     t=   861772.3
Qu     215604 E=     -393.1509917603 steps=  967 RMS= 0.75972E-03 Markov E=    -413.7985401     t=   861775.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215605  did not converge
Qu     215605 E=   415123.8474629056 steps= 5884 RMS= 0.46334E-02 Markov E=    -413.7985401     t=   861802.1
Qu     215606 E=     -412.8451887567 steps=  483 RMS= 0.82775E-03 Markov E=    -413.7985401     t=   861803.5
Qu     215607 E=     -402.5820716358 steps=  462 RMS= 0.86093E-03 Markov E=    -413.7985401     t=   861804.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215608  did not converge
Qu     215608 E=   147602.5003769141 steps= 4430 RMS= 0.34549E-02 Markov E=    -413.7985401     t=   861824.3
Qu     215609 E=     -410.5605147710 steps=  669 RMS= 0.98875E-03 Markov E=    -413.7985401     t=   861826.6
Qu     215610 E=     -409.7285825607 steps=  633 RMS= 0.86674E-03 Markov E=    -413.7985401     t=   861828.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215611  did not converge
Qu     215611 E=     -402.1358077316 steps=  988 RMS= 0.56123E-01 Markov E=    -413.7985401     t=   861832.3
Qu     215612 E=     -411.2216569807 steps=  434 RMS= 0.74311E-03 Markov E=    -413.7985401     t=   861833.5
Qu     215613 E=     -384.9270164027 steps=  729 RMS= 0.87963E-03 Markov E=    -411.2216570     t=   861835.8
Qu     215614 E=     -398.0039993427 steps=  517 RMS= 0.82717E-03 Markov E=    -411.2216570     t=   861837.4
Qu     215615 E=     -408.1770212680 steps=  710 RMS= 0.84721E-03 Markov E=    -411.2216570     t=   861839.8
Qu     215616 E=     -397.1496610047 steps=  535 RMS= 0.88966E-03 Markov E=    -411.2216570     t=   861841.4
Qu     215617 E=     -394.7283327884 steps=  575 RMS= 0.90255E-03 Markov E=    -411.2216570     t=   861843.2
Qu     215618 E=     -408.1689681483 steps=  726 RMS= 0.48620E-03 Markov E=    -411.2216570     t=   861845.7
Qu     215619 E=     -409.5211201558 steps=  504 RMS= 0.95442E-03 Markov E=    -411.2216570     t=   861847.3
Qu     215620 E=     -406.8391433405 steps=  446 RMS= 0.80212E-03 Markov E=    -409.5211202     t=   861848.6
Qu     215621 E=     -389.6407523703 steps=  586 RMS= 0.53403E-03 Markov E=    -406.8391433     t=   861850.3
Qu     215622 E=     -397.6202412622 steps=  680 RMS= 0.83713E-03 Markov E=    -406.8391433     t=   861852.6
Qu     215623 E=     -406.8391186008 steps=  406 RMS= 0.95199E-03 Markov E=    -406.8391433     t=   861853.7
Qu     215624 E=     -399.7553129327 steps=  624 RMS= 0.98751E-03 Markov E=    -406.8391186     t=   861855.7
Qu     215625 E=     -405.7533373151 steps=  538 RMS= 0.98749E-03 Markov E=    -406.8391186     t=   861857.4
Qu     215626 E=     -391.7874864250 steps=  469 RMS= 0.96555E-03 Markov E=    -405.7533373     t=   861858.7
Qu     215627 E=     -399.3794569012 steps=  850 RMS= 0.59007E-03 Markov E=    -405.7533373     t=   861861.7
Qu     215628 E=     -390.0484613704 steps=  724 RMS= 0.98620E-03 Markov E=    -405.7533373     t=   861864.2
Qu     215629 E=     -387.8105262216 steps= 1093 RMS= 0.67806E-03 Markov E=    -405.7533373     t=   861868.3
Qu     215630 E=     -408.9746638921 steps=  672 RMS= 0.91171E-03 Markov E=    -405.7533373     t=   861870.6
Qu     215631 E=     -406.8391630038 steps=  594 RMS= 0.93221E-03 Markov E=    -408.9746639     t=   861872.5
Qu     215632 E=     -403.2563970329 steps=  584 RMS= 0.91136E-03 Markov E=    -408.9746639     t=   861874.3
Qu     215633 E=     2982.8908530817 steps=  685 RMS= 0.97056E-03 Markov E=    -408.9746639     t=   861876.6
Qu     215634 E=     -395.9043777690 steps=  580 RMS= 0.85257E-03 Markov E=    -408.9746639     t=   861878.4
Qu     215635 E=     -410.1124172335 steps=  381 RMS= 0.99822E-03 Markov E=    -408.9746639     t=   861879.5
Qu     215636 E=     -388.0825960025 steps=  922 RMS= 0.91056E-03 Markov E=    -410.1124172     t=   861882.9
Qu     215637 E=     -410.1247845317 steps=  832 RMS= 0.87823E-03 Markov E=    -410.1124172     t=   861885.8
Qu     215638 E=     -406.9559867046 steps=  422 RMS= 0.96988E-03 Markov E=    -410.1247845     t=   861886.9
Qu     215639 E=     -414.7698268678 steps=  681 RMS= 0.97772E-03 Markov E=    -410.1247845     t=   861889.3
Qu     215640 E=     -415.3842111344 steps=  376 RMS= 0.86549E-03 Markov E=    -414.7698269     t=   861890.2
Qu     215641 E=     -400.6026407772 steps=  820 RMS= 0.72489E-03 Markov E=    -415.3842111     t=   861893.1
Qu     215642 E=     -415.3842069096 steps=  362 RMS= 0.88916E-03 Markov E=    -415.3842111     t=   861894.0
Qu     215643 E=     -397.4267878579 steps=  400 RMS= 0.95227E-03 Markov E=    -415.3842069     t=   861895.1
Qu     215644 E=     -401.9469257632 steps=  469 RMS= 0.99636E-03 Markov E=    -415.3842069     t=   861896.5
Qu     215645 E=     -415.3842101951 steps=  378 RMS= 0.95699E-03 Markov E=    -415.3842069     t=   861897.5
Qu     215646 E=     -406.7869325575 steps=  584 RMS= 0.90465E-03 Markov E=    -415.3842102     t=   861899.3
Qu     215647 E=     -405.1217696512 steps=  485 RMS= 0.83429E-03 Markov E=    -415.3842102     t=   861900.7
Qu     215648 E=     -403.0758854784 steps=  769 RMS= 0.70424E-03 Markov E=    -415.3842102     t=   861903.3
Qu     215649 E=     -413.6485088899 steps=  408 RMS= 0.95383E-03 Markov E=    -415.3842102     t=   861904.4
Qu     215650 E=     -413.9301627829 steps=  518 RMS= 0.59945E-03 Markov E=    -413.6485089     t=   861906.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     215651 E=     -409.3400148686 steps=  454 RMS= 0.80841E-03 Markov E=    -413.9301628     t=   861907.3
Qu     215652 E=     -399.9984060387 steps=  387 RMS= 0.98383E-03 Markov E=    -413.9301628     t=   861908.3
Qu     215653 E=     -395.2054860683 steps=  509 RMS= 0.89530E-03 Markov E=    -413.9301628     t=   861909.8
Qu     215654 E=     -410.3246543674 steps=  562 RMS= 0.85466E-03 Markov E=    -413.9301628     t=   861911.6
Qu     215655 E=     2087.6263806418 steps=  541 RMS= 0.95243E-03 Markov E=    -413.9301628     t=   861913.2
Qu     215656 E=     -413.9301383285 steps=  396 RMS= 0.99056E-03 Markov E=    -413.9301628     t=   861914.3
Qu     215657 E=     -393.6976981621 steps=  686 RMS= 0.74271E-03 Markov E=    -413.9301383     t=   861916.6
Qu     215658 E=     -404.6570546343 steps=  595 RMS= 0.94753E-03 Markov E=    -413.9301383     t=   861918.5
Qu     215659 E=     -412.3768147336 steps=  657 RMS= 0.64486E-03 Markov E=    -413.9301383     t=   861920.7
Qu     215660 E=     -411.3745483560 steps=  601 RMS= 0.86759E-03 Markov E=    -413.9301383     t=   861922.6
Qu     215661 E=     -410.6799516868 steps=  643 RMS= 0.92432E-03 Markov E=    -413.9301383     t=   861924.7
Qu     215662 E=     2966.4568580451 steps=  630 RMS= 0.89940E-03 Markov E=    -413.9301383     t=   861926.7
Qu     215663 E=     -406.3363668829 steps=  436 RMS= 0.94460E-03 Markov E=    -413.9301383     t=   861928.0
Qu     215664 E=     -413.9301511939 steps=  501 RMS= 0.99158E-03 Markov E=    -413.9301383     t=   861929.5
Qu     215665 E=     -413.9301390725 steps=  362 RMS= 0.98207E-03 Markov E=    -413.9301512     t=   861930.4
Qu     215666 E=     2097.0149752992 steps= 1248 RMS= 0.83529E-03 Markov E=    -413.9301391     t=   861935.1
Qu     215667 E=     -407.8378484848 steps=  571 RMS= 0.86657E-03 Markov E=    -413.9301391     t=   861936.9
Qu     215668 E=     -405.9251412044 steps=  648 RMS= 0.99603E-03 Markov E=    -413.9301391     t=   861939.0
Qu     215669 E=     -411.4395035244 steps=  568 RMS= 0.94702E-03 Markov E=    -413.9301391     t=   861940.8
Qu     215670 E=     -406.5018296960 steps=  650 RMS= 0.97974E-03 Markov E=    -413.9301391     t=   861943.0
Qu     215671 E=     -411.3745639090 steps=  399 RMS= 0.99434E-03 Markov E=    -413.9301391     t=   861944.1
Qu     215672 E=     -411.3745690484 steps=  487 RMS= 0.90476E-03 Markov E=    -413.9301391     t=   861945.5
Qu     215673 E=     -413.9301514288 steps=  391 RMS= 0.99620E-03 Markov E=    -413.9301391     t=   861946.6
Qu     215674 E=     -408.1931802357 steps=  421 RMS= 0.95320E-03 Markov E=    -413.9301514     t=   861947.7
Qu     215675 E=     -413.9301563417 steps=  639 RMS= 0.80418E-03 Markov E=    -413.9301514     t=   861949.9
Qu     215676 E=     -413.9300919659 steps=  350 RMS= 0.99075E-03 Markov E=    -413.9301563     t=   861950.8
Qu     215677 E=     -393.6474430177 steps=  576 RMS= 0.92688E-03 Markov E=    -413.9300920     t=   861952.6
WARNING - Quench  215678  did not converge
Qu     215678 E=   419756.9214979886 steps=10000 RMS= 0.28968     Markov E=    -413.9300920     t=   861995.8
Qu     215679 E=     -408.7616359451 steps=  440 RMS= 0.76114E-03 Markov E=    -413.9300920     t=   861997.0
Qu     215680 E=     -411.3745542442 steps=  477 RMS= 0.82946E-03 Markov E=    -413.9300920     t=   861998.4
Qu     215681 E=     -411.3745659714 steps=  473 RMS= 0.69303E-03 Markov E=    -413.9300920     t=   861999.8
Qu     215682 E=     -409.3995443911 steps=  621 RMS= 0.96692E-03 Markov E=    -413.9300920     t=   862001.9
Qu     215683 E=     -413.9301486502 steps=  481 RMS= 0.86881E-03 Markov E=    -413.9300920     t=   862003.3
Qu     215684 E=     -411.3632278863 steps=  584 RMS= 0.98721E-03 Markov E=    -413.9301487     t=   862005.2
Qu     215685 E=     -411.3745630381 steps=  557 RMS= 0.99691E-03 Markov E=    -413.9301487     t=   862006.9
Qu     215686 E=     -411.7469136143 steps=  449 RMS= 0.88327E-03 Markov E=    -413.9301487     t=   862008.2
Qu     215687 E=     -411.3625999794 steps=  670 RMS= 0.89384E-03 Markov E=    -413.9301487     t=   862010.5
Qu     215688 E=     -414.9145555599 steps=  363 RMS= 0.97203E-03 Markov E=    -413.9301487     t=   862011.4
Qu     215689 E=     -403.9078442226 steps=  487 RMS= 0.97605E-03 Markov E=    -414.9145556     t=   862012.9
Qu     215690 E=     -409.0034145439 steps=  434 RMS= 0.56306E-03 Markov E=    -414.9145556     t=   862014.1
Qu     215691 E=     -413.9150988690 steps=  530 RMS= 0.95997E-03 Markov E=    -414.9145556     t=   862015.7
Qu     215692 E=     -413.9150759160 steps=  356 RMS= 0.86955E-03 Markov E=    -413.9150989     t=   862016.6
Qu     215693 E=     -413.9150992760 steps=  481 RMS= 0.95933E-03 Markov E=    -413.9150759     t=   862018.1
Qu     215694 E=     -406.1663516806 steps=  462 RMS= 0.91814E-03 Markov E=    -413.9150993     t=   862019.4
Qu     215695 E=     -414.1011333342 steps=  452 RMS= 0.83114E-03 Markov E=    -413.9150993     t=   862020.7
Qu     215696 E=     -413.9151035143 steps=  393 RMS= 0.93324E-03 Markov E=    -414.1011333     t=   862021.7
Qu     215697 E=     -411.0958688418 steps=  393 RMS= 0.95423E-03 Markov E=    -413.9151035     t=   862022.8
Qu     215698 E=     -410.2274612036 steps=  431 RMS= 0.88777E-03 Markov E=    -413.9151035     t=   862024.0
Qu     215699 E=     -410.3962547072 steps=  556 RMS= 0.64772E-03 Markov E=    -413.9151035     t=   862025.7
Qu     215700 E=     -417.4091897977 steps=  413 RMS= 0.93953E-03 Markov E=    -413.9151035     t=   862026.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     215701 E=     -398.4686503905 steps=  800 RMS= 0.92835E-03 Markov E=    -417.4091898     t=   862029.7
Qu     215702 E=     -400.5841123686 steps=  634 RMS= 0.95186E-03 Markov E=    -417.4091898     t=   862031.7
Qu     215703 E=     -417.4091845293 steps=  379 RMS= 0.92792E-03 Markov E=    -417.4091898     t=   862032.7
Qu     215704 E=     -413.9150849093 steps=  584 RMS= 0.91100E-03 Markov E=    -417.4091845     t=   862034.5
Qu     215705 E=     -414.1011164088 steps=  547 RMS= 0.84796E-03 Markov E=    -417.4091845     t=   862036.2
Qu     215706 E=     -398.7359179647 steps=  674 RMS= 0.87920E-03 Markov E=    -417.4091845     t=   862038.5
Qu     215707 E=     -415.5308287985 steps=  443 RMS= 0.89761E-03 Markov E=    -417.4091845     t=   862039.7
Qu     215708 E=     -413.9150436056 steps=  677 RMS= 0.84293E-03 Markov E=    -417.4091845     t=   862042.0
Qu     215709 E=     -414.1011573345 steps=  449 RMS= 0.87523E-03 Markov E=    -417.4091845     t=   862043.3
Qu     215710 E=     -416.9724335564 steps=  486 RMS= 0.87713E-03 Markov E=    -417.4091845     t=   862044.7
Qu     215711 E=     -410.2741598461 steps=  437 RMS= 0.84284E-03 Markov E=    -416.9724336     t=   862046.0
Qu     215712 E=     -416.3401896557 steps=  368 RMS= 0.98762E-03 Markov E=    -416.9724336     t=   862046.9
Qu     215713 E=     -415.6476844201 steps=  349 RMS= 0.98953E-03 Markov E=    -416.3401897     t=   862047.8
Qu     215714 E=     -405.5294469549 steps=  492 RMS= 0.89356E-03 Markov E=    -415.6476844     t=   862049.3
Qu     215715 E=     -414.9406183029 steps=  664 RMS= 0.98313E-03 Markov E=    -415.6476844     t=   862051.5
Qu     215716 E=     -395.7804073694 steps=  407 RMS= 0.89777E-03 Markov E=    -414.9406183     t=   862052.5
Qu     215717 E=     -413.4272459458 steps=  432 RMS= 0.94438E-03 Markov E=    -414.9406183     t=   862053.7
Qu     215718 E=     -414.9145393413 steps=  291 RMS= 0.77802E-03 Markov E=    -414.9406183     t=   862054.5
Qu     215719 E=     -416.2989284611 steps=  381 RMS= 0.93905E-03 Markov E=    -414.9406183     t=   862055.5
Qu     215720 E=     -415.2897180196 steps=  484 RMS= 0.98741E-03 Markov E=    -416.2989285     t=   862056.9
Qu     215721 E=     -414.6299559485 steps=  574 RMS= 0.83474E-03 Markov E=    -416.2989285     t=   862058.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215722  did not converge
Qu     215722 E=   557872.2353891399 steps= 5292 RMS= 0.12441E-01 Markov E=    -416.2989285     t=   862081.7
Qu     215723 E=     -408.6461033489 steps=  408 RMS= 0.85342E-03 Markov E=    -416.2989285     t=   862082.9
Qu     215724 E=     -414.0350210626 steps=  571 RMS= 0.88244E-03 Markov E=    -416.2989285     t=   862084.7
Qu     215725 E=     -368.2924123891 steps=  801 RMS= 0.98150E-03 Markov E=    -416.2989285     t=   862087.4
Qu     215726 E=     -417.7234796568 steps=  379 RMS= 0.85461E-03 Markov E=    -416.2989285     t=   862088.4
Qu     215727 E=     -416.9029889261 steps=  474 RMS= 0.87418E-03 Markov E=    -417.7234797     t=   862089.8
Qu     215728 E=     -414.8000818899 steps=  583 RMS= 0.91456E-03 Markov E=    -416.9029889     t=   862091.6
Qu     215729 E=     -416.9028439775 steps=  332 RMS= 0.93602E-03 Markov E=    -416.9029889     t=   862092.5
Qu     215730 E=     -400.2888876043 steps=  539 RMS= 0.94069E-03 Markov E=    -416.9028440     t=   862094.2
Qu     215731 E=     -413.4272759052 steps=  685 RMS= 0.87347E-03 Markov E=    -416.9028440     t=   862096.5
Qu     215732 E=     -388.5553496958 steps=  549 RMS= 0.80460E-03 Markov E=    -416.9028440     t=   862098.2
Qu     215733 E=     -414.9145801602 steps=  685 RMS= 0.87962E-03 Markov E=    -416.9028440     t=   862100.5
Qu     215734 E=     -414.2409158960 steps=  699 RMS= 0.79302E-03 Markov E=    -416.9028440     t=   862102.9
Qu     215735 E=     -408.3346052464 steps=  441 RMS= 0.94071E-03 Markov E=    -416.9028440     t=   862104.1
Qu     215736 E=     -400.5842325490 steps=  682 RMS= 0.92267E-03 Markov E=    -416.9028440     t=   862106.5
Qu     215737 E=     -398.0149449297 steps=  694 RMS= 0.75179E-03 Markov E=    -416.9028440     t=   862108.8
Qu     215738 E=     -417.7234939804 steps=  381 RMS= 0.89127E-03 Markov E=    -416.9028440     t=   862109.8
Qu     215739 E=     -412.2288445094 steps=  461 RMS= 0.94869E-03 Markov E=    -417.7234940     t=   862111.1
Qu     215740 E=     -393.4203625963 steps=  687 RMS= 0.90107E-03 Markov E=    -417.7234940     t=   862113.4
Qu     215741 E=     -412.2288720590 steps=  498 RMS= 0.65461E-03 Markov E=    -417.7234940     t=   862114.8
Qu     215742 E=     -413.4274250764 steps=  478 RMS= 0.86861E-03 Markov E=    -417.7234940     t=   862116.2
Qu     215743 E=     -414.9145770986 steps=  403 RMS= 0.93789E-03 Markov E=    -417.7234940     t=   862117.4
Qu     215744 E=     -402.1876787865 steps=  681 RMS= 0.98062E-03 Markov E=    -414.9145771     t=   862119.7
Qu     215745 E=     -414.9145696468 steps=  417 RMS= 0.95370E-03 Markov E=    -414.9145771     t=   862120.9
Qu     215746 E=     -414.6299218394 steps=  334 RMS= 0.83487E-03 Markov E=    -414.9145696     t=   862121.7
Qu     215747 E=     -414.6299456080 steps=  402 RMS= 0.99160E-03 Markov E=    -414.6299218     t=   862122.8
Qu     215748 E=     -404.4548242191 steps=  423 RMS= 0.90787E-03 Markov E=    -414.6299456     t=   862124.0
Qu     215749 E=     -378.1604777772 steps= 1414 RMS= 0.76490E-03 Markov E=    -414.6299456     t=   862129.2
Qu     215750 E=     -416.1056482513 steps=  700 RMS= 0.78693E-03 Markov E=    -414.6299456     t=   862131.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     215751 E=     -416.1056099303 steps=  323 RMS= 0.97251E-03 Markov E=    -416.1056483     t=   862132.4
Qu     215752 E=     -406.0048961204 steps=  672 RMS= 0.80244E-03 Markov E=    -416.1056099     t=   862134.6
Qu     215753 E=     -392.7898494131 steps=  501 RMS= 0.94841E-03 Markov E=    -416.1056099     t=   862136.1
Qu     215754 E=     2105.7693441272 steps=  615 RMS= 0.78184E-03 Markov E=    -416.1056099     t=   862138.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215755  did not converge
Qu     215755 E=   944056.2533317218 steps= 6473 RMS= 0.74408E-01 Markov E=    -416.1056099     t=   862167.4
Qu     215756 E=     -416.1056486209 steps=  368 RMS= 0.82922E-03 Markov E=    -416.1056099     t=   862168.4
Qu     215757 E=     -416.1056613620 steps=  486 RMS= 0.87604E-03 Markov E=    -416.1056486     t=   862169.9
Qu     215758 E=     -396.3939685792 steps=  508 RMS= 0.87593E-03 Markov E=    -416.1056614     t=   862171.4
Qu     215759 E=     -408.9039943009 steps=  742 RMS= 0.85067E-03 Markov E=    -416.1056614     t=   862173.8
Qu     215760 E=     -416.1056368314 steps=  723 RMS= 0.85273E-03 Markov E=    -416.1056614     t=   862176.3
Qu     215761 E=     -416.1056480214 steps=  363 RMS= 0.87354E-03 Markov E=    -416.1056368     t=   862177.3
Qu     215762 E=     -416.1056243873 steps=  389 RMS= 0.93090E-03 Markov E=    -416.1056480     t=   862178.4
Qu     215763 E=     -412.1531366365 steps=  472 RMS= 0.96493E-03 Markov E=    -416.1056244     t=   862179.7
Qu     215764 E=     -416.6265656087 steps=  585 RMS= 0.92128E-03 Markov E=    -416.1056244     t=   862181.6
Qu     215765 E=     -416.6265800804 steps=  470 RMS= 0.94377E-03 Markov E=    -416.6265656     t=   862183.0
Qu     215766 E=     -414.4862692152 steps=  438 RMS= 0.94923E-03 Markov E=    -416.6265801     t=   862184.3
Qu     215767 E=     -386.5902011618 steps=  683 RMS= 0.80168E-03 Markov E=    -414.4862692     t=   862186.5
Qu     215768 E=     -415.8680355282 steps=  574 RMS= 0.93672E-03 Markov E=    -414.4862692     t=   862188.4
Qu     215769 E=     -415.5081788569 steps=  452 RMS= 0.96525E-03 Markov E=    -415.8680355     t=   862189.7
Qu     215770 E=     -415.5081793020 steps=  403 RMS= 0.99122E-03 Markov E=    -415.5081789     t=   862190.8
WARNING - Quench  215771  did not converge
Qu     215771 E=  1068794.5943007020 steps=10000 RMS= 0.33051     Markov E=    -415.5081793     t=   862235.6
Qu     215772 E=     -412.0306337064 steps=  502 RMS= 0.94467E-03 Markov E=    -415.5081793     t=   862237.1
Qu     215773 E=     -396.9238905441 steps=  915 RMS= 0.95258E-03 Markov E=    -415.5081793     t=   862240.3
Qu     215774 E=     -417.2676578497 steps=  438 RMS= 0.89907E-03 Markov E=    -415.5081793     t=   862241.6
Qu     215775 E=     -406.2495987650 steps=  754 RMS= 0.88817E-03 Markov E=    -417.2676578     t=   862244.2
Qu     215776 E=     -414.4862675825 steps=  717 RMS= 0.78663E-03 Markov E=    -417.2676578     t=   862246.6
Qu     215777 E=     -410.4486654556 steps=  399 RMS= 0.82327E-03 Markov E=    -417.2676578     t=   862247.7
Qu     215778 E=     -408.8574795101 steps=  702 RMS= 0.95397E-03 Markov E=    -417.2676578     t=   862250.0
Qu     215779 E=     -417.2676322325 steps=  400 RMS= 0.79574E-03 Markov E=    -417.2676578     t=   862251.1
Qu     215780 E=     3286.9585588044 steps=  471 RMS= 0.94715E-03 Markov E=    -417.2676322     t=   862252.5
Qu     215781 E=     -417.2676352416 steps=  336 RMS= 0.96276E-03 Markov E=    -417.2676322     t=   862253.4
Qu     215782 E=     -416.6265665466 steps=  583 RMS= 0.91193E-03 Markov E=    -417.2676352     t=   862255.2
Qu     215783 E=     -416.6265802952 steps=  544 RMS= 0.88645E-03 Markov E=    -416.6265665     t=   862256.9
Qu     215784 E=     -416.6265589811 steps=  514 RMS= 0.90885E-03 Markov E=    -416.6265803     t=   862258.5
Qu     215785 E=     -401.3316648874 steps=  504 RMS= 0.86800E-03 Markov E=    -416.6265590     t=   862260.0
Qu     215786 E=     -412.3899274201 steps=  743 RMS= 0.96222E-03 Markov E=    -416.6265590     t=   862262.5
Qu     215787 E=     -411.2303722137 steps=  420 RMS= 0.95902E-03 Markov E=    -416.6265590     t=   862263.7
Qu     215788 E=     -413.0765999801 steps=  395 RMS= 0.88060E-03 Markov E=    -416.6265590     t=   862264.7
Qu     215789 E=     -414.3073324129 steps=  519 RMS= 0.97662E-03 Markov E=    -416.6265590     t=   862266.3
Qu     215790 E=     -418.0588717209 steps=  375 RMS= 0.87156E-03 Markov E=    -416.6265590     t=   862267.3
Qu     215791 E=     -416.6476725561 steps=  500 RMS= 0.89637E-03 Markov E=    -418.0588717     t=   862268.9
Qu     215792 E=     -396.0572572536 steps=  718 RMS= 0.63725E-03 Markov E=    -418.0588717     t=   862271.1
Qu     215793 E=     -414.9690334651 steps=  431 RMS= 0.88731E-03 Markov E=    -418.0588717     t=   862272.4
Qu     215794 E=     -418.0588618199 steps=  363 RMS= 0.89075E-03 Markov E=    -418.0588717     t=   862273.3
Qu     215795 E=     -415.3817131610 steps=  616 RMS= 0.93306E-03 Markov E=    -418.0588618     t=   862275.3
Qu     215796 E=     -418.0588779634 steps=  438 RMS= 0.85336E-03 Markov E=    -418.0588618     t=   862276.5
Qu     215797 E=     -395.7995516753 steps=  503 RMS= 0.89338E-03 Markov E=    -418.0588780     t=   862278.0
Qu     215798 E=     -418.0588337170 steps=  244 RMS= 0.96724E-03 Markov E=    -418.0588780     t=   862278.6
Qu     215799 E=     -411.4121421785 steps=  914 RMS= 0.84890E-03 Markov E=    -418.0588337     t=   862281.9
Qu     215800 E=     -418.0588702247 steps=  361 RMS= 0.98418E-03 Markov E=    -418.0588337     t=   862282.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     215801 E=     -396.7338240080 steps=  755 RMS= 0.90911E-03 Markov E=    -418.0588702     t=   862285.5
Qu     215802 E=     -410.0527253719 steps=  691 RMS= 0.93044E-03 Markov E=    -418.0588702     t=   862287.9
Qu     215803 E=     -418.0588677275 steps=  386 RMS= 0.90637E-03 Markov E=    -418.0588702     t=   862288.9
Qu     215804 E=     -415.6993763044 steps=  438 RMS= 0.80147E-03 Markov E=    -418.0588677     t=   862290.2
Qu     215805 E=     -410.1812410814 steps=  452 RMS= 0.91101E-03 Markov E=    -418.0588677     t=   862291.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215806  did not converge
Qu     215806 E=   431826.4885082078 steps= 8860 RMS= 0.16384E-01 Markov E=    -418.0588677     t=   862332.3
Qu     215807 E=     -405.1871279046 steps=  425 RMS= 0.99302E-03 Markov E=    -418.0588677     t=   862333.4
Qu     215808 E=     -419.2516944011 steps=  426 RMS= 0.71430E-03 Markov E=    -418.0588677     t=   862334.6
Qu     215809 E=     -398.5265560871 steps=  689 RMS= 0.89171E-03 Markov E=    -419.2516944     t=   862337.0
Qu     215810 E=     -419.2516808641 steps=  471 RMS= 0.93739E-03 Markov E=    -419.2516944     t=   862338.3
Qu     215811 E=     -409.1558254893 steps=  491 RMS= 0.94837E-03 Markov E=    -419.2516809     t=   862339.8
WARNING - Quench  215812  did not converge
Qu     215812 E=   947637.0902614563 steps=10000 RMS= 0.42883     Markov E=    -419.2516809     t=   862384.6
Qu     215813 E=     -402.5770616126 steps=  735 RMS= 0.39127E-03 Markov E=    -419.2516809     t=   862387.1
Qu     215814 E=     -415.8347129731 steps=  490 RMS= 0.98028E-03 Markov E=    -419.2516809     t=   862388.6
Qu     215815 E=     -411.0248483513 steps=  422 RMS= 0.82980E-03 Markov E=    -419.2516809     t=   862389.8
Qu     215816 E=     -415.8347167845 steps=  467 RMS= 0.68460E-03 Markov E=    -419.2516809     t=   862391.1
Qu     215817 E=     -418.0757161736 steps=  385 RMS= 0.79245E-03 Markov E=    -419.2516809     t=   862392.2
Qu     215818 E=     -419.2516827584 steps=  376 RMS= 0.93313E-03 Markov E=    -419.2516809     t=   862393.2
Qu     215819 E=     -419.2516893418 steps=  325 RMS= 0.83335E-03 Markov E=    -419.2516828     t=   862394.0
Qu     215820 E=     -415.8046416526 steps=  566 RMS= 0.93321E-03 Markov E=    -419.2516893     t=   862395.8
Qu     215821 E=     -393.1867120809 steps=  519 RMS= 0.62966E-03 Markov E=    -419.2516893     t=   862397.2
Qu     215822 E=     -411.0248610181 steps=  430 RMS= 0.90814E-03 Markov E=    -419.2516893     t=   862398.4
Qu     215823 E=     3289.8056324453 steps=  513 RMS= 0.99623E-03 Markov E=    -419.2516893     t=   862400.0
Qu     215824 E=     -408.2902572838 steps=  532 RMS= 0.84110E-03 Markov E=    -419.2516893     t=   862401.6
Qu     215825 E=     -407.6283824963 steps=  387 RMS= 0.97712E-03 Markov E=    -419.2516893     t=   862402.7
Qu     215826 E=     -390.8973320239 steps=  936 RMS= 0.93401E-03 Markov E=    -419.2516893     t=   862406.1
Qu     215827 E=     -409.0393978120 steps=  609 RMS= 0.95614E-03 Markov E=    -419.2516893     t=   862408.1
Qu     215828 E=     -419.2516829825 steps=  391 RMS= 0.95072E-03 Markov E=    -419.2516893     t=   862409.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215829  did not converge
Qu     215829 E=   562164.1070465153 steps= 6600 RMS= 0.17327E-01 Markov E=    -419.2516830     t=   862438.1
Qu     215830 E=     -394.5937531701 steps=  670 RMS= 0.91643E-03 Markov E=    -419.2516830     t=   862440.3
Qu     215831 E=     -411.0248600704 steps=  521 RMS= 0.87569E-03 Markov E=    -419.2516830     t=   862441.9
Qu     215832 E=     -416.6265778804 steps=  661 RMS= 0.84176E-03 Markov E=    -419.2516830     t=   862444.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215833  did not converge
Qu     215833 E=   557866.6061878087 steps= 6921 RMS= 0.51810E-01 Markov E=    -419.2516830     t=   862475.1
Qu     215834 E=     -399.0108212295 steps=  623 RMS= 0.87401E-03 Markov E=    -419.2516830     t=   862477.1
Qu     215835 E=     -419.2516673287 steps=  339 RMS= 0.97185E-03 Markov E=    -419.2516830     t=   862478.0
Qu     215836 E=     -389.8519248085 steps=  824 RMS= 0.93397E-03 Markov E=    -419.2516673     t=   862480.6
Qu     215837 E=     -407.6283876391 steps=  369 RMS= 0.98675E-03 Markov E=    -419.2516673     t=   862481.6
Qu     215838 E=     -419.2516789210 steps=  331 RMS= 0.97403E-03 Markov E=    -419.2516673     t=   862482.5
Qu     215839 E=     -419.2516855549 steps=  397 RMS= 0.95679E-03 Markov E=    -419.2516789     t=   862483.6
Qu     215840 E=     -419.2516487231 steps=  381 RMS= 0.91913E-03 Markov E=    -419.2516856     t=   862484.6
Qu     215841 E=     -402.2185479718 steps=  686 RMS= 0.73403E-03 Markov E=    -419.2516487     t=   862486.9
Qu     215842 E=     -394.5916899983 steps=  906 RMS= 0.88795E-03 Markov E=    -419.2516487     t=   862490.1
Qu     215843 E=     -419.2516712079 steps=  362 RMS= 0.87603E-03 Markov E=    -419.2516487     t=   862491.1
Qu     215844 E=     -419.2516827604 steps=  366 RMS= 0.75673E-03 Markov E=    -419.2516712     t=   862492.0
Qu     215845 E=     -415.6942158757 steps=  863 RMS= 0.96678E-03 Markov E=    -419.2516828     t=   862495.0
Qu     215846 E=     -390.9677347606 steps=  520 RMS= 0.91855E-03 Markov E=    -419.2516828     t=   862496.5
Qu     215847 E=     -419.2516898216 steps=  423 RMS= 0.92517E-03 Markov E=    -419.2516828     t=   862497.7
Qu     215848 E=     -403.7739367209 steps=  542 RMS= 0.87753E-03 Markov E=    -419.2516898     t=   862499.4
WARNING - Quench  215849  did not converge
Qu     215849 E=  2740819.6012509260 steps=10000 RMS=  7.9020     Markov E=    -419.2516898     t=   862543.7
Qu     215850 E=     -411.0248786123 steps=  492 RMS= 0.89741E-03 Markov E=    -419.2516898     t=   862545.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     215851 E=     -415.8305483808 steps=  498 RMS= 0.98571E-03 Markov E=    -419.2516898     t=   862546.6
Qu     215852 E=     -415.8347017481 steps=  622 RMS= 0.91431E-03 Markov E=    -419.2516898     t=   862548.6
Qu     215853 E=     -417.5307377127 steps=  448 RMS= 0.95760E-03 Markov E=    -419.2516898     t=   862549.9
Qu     215854 E=     -419.2516566327 steps=  297 RMS= 0.94799E-03 Markov E=    -419.2516898     t=   862550.7
Qu     215855 E=     -416.1056330316 steps=  350 RMS= 0.83981E-03 Markov E=    -419.2516566     t=   862551.6
Qu     215856 E=     -391.6450446128 steps=  799 RMS= 0.96577E-03 Markov E=    -419.2516566     t=   862554.4
Qu     215857 E=     -415.8347198798 steps=  465 RMS= 0.92945E-03 Markov E=    -419.2516566     t=   862555.7
Qu     215858 E=     -392.5060303254 steps=  657 RMS= 0.99988E-03 Markov E=    -419.2516566     t=   862557.8
Qu     215859 E=     -417.0790727331 steps=  449 RMS= 0.87252E-03 Markov E=    -419.2516566     t=   862559.1
Qu     215860 E=     -405.6258917374 steps=  580 RMS= 0.93417E-03 Markov E=    -417.0790727     t=   862561.0
Qu     215861 E=     -401.4029012806 steps=  607 RMS= 0.57348E-03 Markov E=    -417.0790727     t=   862563.0
Qu     215862 E=     -415.2604964589 steps=  500 RMS= 0.88411E-03 Markov E=    -417.0790727     t=   862564.4
Qu     215863 E=     -417.0942967445 steps=  676 RMS= 0.95765E-03 Markov E=    -417.0790727     t=   862566.7
Qu     215864 E=     -419.2516924037 steps=  379 RMS= 0.89728E-03 Markov E=    -417.0942967     t=   862567.8
Qu     215865 E=     -396.1185963293 steps=  465 RMS= 0.94239E-03 Markov E=    -419.2516924     t=   862569.1
Qu     215866 E=     -415.6880245541 steps=  497 RMS= 0.98340E-03 Markov E=    -419.2516924     t=   862570.6
Qu     215867 E=     -416.6265572358 steps=  441 RMS= 0.96371E-03 Markov E=    -419.2516924     t=   862571.8
Qu     215868 E=     -392.6373286041 steps=  673 RMS= 0.97208E-03 Markov E=    -419.2516924     t=   862574.0
Qu     215869 E=     -416.1056493553 steps=  433 RMS= 0.99149E-03 Markov E=    -419.2516924     t=   862575.2
Qu     215870 E=     -397.1102968028 steps=  431 RMS= 0.79962E-03 Markov E=    -419.2516924     t=   862576.4
Qu     215871 E=     -409.4293409854 steps=  458 RMS= 0.74891E-03 Markov E=    -419.2516924     t=   862577.7
Qu     215872 E=     -408.0408177406 steps=  882 RMS= 0.44660E-03 Markov E=    -419.2516924     t=   862580.9
Qu     215873 E=     -416.1056516576 steps=  378 RMS= 0.86380E-03 Markov E=    -419.2516924     t=   862581.9
Qu     215874 E=     -416.1056552855 steps=  474 RMS= 0.89632E-03 Markov E=    -419.2516924     t=   862583.3
Qu     215875 E=     -408.6628648755 steps=  521 RMS= 0.86369E-03 Markov E=    -416.1056553     t=   862584.9
Qu     215876 E=     -416.1056490150 steps=  387 RMS= 0.94816E-03 Markov E=    -416.1056553     t=   862585.9
Qu     215877 E=     -415.8346832869 steps=  467 RMS= 0.93688E-03 Markov E=    -416.1056490     t=   862587.3
Qu     215878 E=     2080.3904840247 steps=  792 RMS= 0.76610E-03 Markov E=    -415.8346833     t=   862590.0
Qu     215879 E=     -394.9950146294 steps=  632 RMS= 0.99046E-03 Markov E=    -415.8346833     t=   862592.0
Qu     215880 E=     -408.4881847761 steps=  510 RMS= 0.89467E-03 Markov E=    -415.8346833     t=   862593.6
Qu     215881 E=     -414.1307218718 steps=  462 RMS= 0.92401E-03 Markov E=    -415.8346833     t=   862594.9
Qu     215882 E=     -416.9337029196 steps=  368 RMS= 0.74472E-03 Markov E=    -414.1307219     t=   862595.9
Qu     215883 E=     -412.9515559904 steps=  374 RMS= 0.97082E-03 Markov E=    -416.9337029     t=   862596.9
Qu     215884 E=     -416.9337066769 steps=  365 RMS= 0.75114E-03 Markov E=    -416.9337029     t=   862597.9
Qu     215885 E=     -409.4356445813 steps=  494 RMS= 0.89928E-03 Markov E=    -416.9337067     t=   862599.3
Qu     215886 E=     -410.2934373916 steps=  428 RMS= 0.96248E-03 Markov E=    -416.9337067     t=   862600.5
Qu     215887 E=     -414.5722685221 steps=  336 RMS= 0.96365E-03 Markov E=    -416.9337067     t=   862601.4
Qu     215888 E=     -416.9337054272 steps=  384 RMS= 0.82749E-03 Markov E=    -416.9337067     t=   862602.5
WARNING - Quench  215889  did not converge
Qu     215889 E=  1010553.3785187600 steps=10000 RMS= 0.11463     Markov E=    -416.9337054     t=   862647.2
Qu     215890 E=     -412.6905416715 steps=  442 RMS= 0.87941E-03 Markov E=    -416.9337054     t=   862648.5
Qu     215891 E=     -386.3596294431 steps=  669 RMS= 0.74816E-03 Markov E=    -416.9337054     t=   862650.6
Qu     215892 E=     -419.2516921624 steps=  388 RMS= 0.86045E-03 Markov E=    -416.9337054     t=   862651.7
Qu     215893 E=     -404.7247800521 steps=  650 RMS= 0.90355E-03 Markov E=    -419.2516922     t=   862653.9
Qu     215894 E=     -416.1056547978 steps=  463 RMS= 0.89561E-03 Markov E=    -419.2516922     t=   862655.2
Qu     215895 E=     -415.8398903369 steps=  818 RMS= 0.95430E-03 Markov E=    -419.2516922     t=   862658.1
Qu     215896 E=     -414.5721627082 steps=  717 RMS= 0.94958E-03 Markov E=    -419.2516922     t=   862660.5
Qu     215897 E=     -395.7299750071 steps=  912 RMS= 0.81136E-03 Markov E=    -419.2516922     t=   862663.6
Qu     215898 E=     -414.5003195189 steps=  419 RMS= 0.91130E-03 Markov E=    -419.2516922     t=   862664.8
Qu     215899 E=     -414.5003086712 steps=  328 RMS= 0.98726E-03 Markov E=    -414.5003195     t=   862665.6
Qu     215900 E=     -411.0337770341 steps=  386 RMS= 0.96287E-03 Markov E=    -414.5003087     t=   862666.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     215901 E=     -416.1163057093 steps=  588 RMS= 0.91312E-03 Markov E=    -414.5003087     t=   862668.6
Qu     215902 E=     2099.5157835077 steps=  413 RMS= 0.96291E-03 Markov E=    -416.1163057     t=   862669.7
Qu     215903 E=     -416.1162918944 steps=  329 RMS= 0.99944E-03 Markov E=    -416.1163057     t=   862670.6
Qu     215904 E=     -409.1523207261 steps=  468 RMS= 0.89718E-03 Markov E=    -416.1162919     t=   862671.9
Qu     215905 E=     -413.4852324738 steps=  367 RMS= 0.95905E-03 Markov E=    -416.1162919     t=   862672.9
Qu     215906 E=     -414.4883089725 steps=  406 RMS= 0.91475E-03 Markov E=    -416.1162919     t=   862674.0
Qu     215907 E=     -394.8277277093 steps=  607 RMS= 0.50260E-03 Markov E=    -416.1162919     t=   862676.0
Qu     215908 E=     -411.4191954830 steps=  547 RMS= 0.93845E-03 Markov E=    -416.1162919     t=   862677.7
Qu     215909 E=     -405.0491767960 steps=  654 RMS= 0.88219E-03 Markov E=    -416.1162919     t=   862679.7
Qu     215910 E=     -415.0111304970 steps=  400 RMS= 0.73618E-03 Markov E=    -416.1162919     t=   862680.9
Qu     215911 E=     -417.0577425172 steps=  441 RMS= 0.96007E-03 Markov E=    -415.0111305     t=   862682.1
Qu     215912 E=     -414.6299610386 steps=  492 RMS= 0.91590E-03 Markov E=    -417.0577425     t=   862683.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215913  did not converge
Qu     215913 E=  1697768.7680419450 steps= 9309 RMS= 0.13408     Markov E=    -417.0577425     t=   862725.3
Qu     215914 E=     -401.6507721080 steps=  516 RMS= 0.88581E-03 Markov E=    -417.0577425     t=   862726.8
Qu     215915 E=     -410.5563665847 steps=  553 RMS= 0.84841E-03 Markov E=    -417.0577425     t=   862728.6
Qu     215916 E=     -408.8273246816 steps=  667 RMS= 0.96838E-03 Markov E=    -417.0577425     t=   862730.8
Qu     215917 E=     -413.8902866889 steps=  516 RMS= 0.99013E-03 Markov E=    -417.0577425     t=   862732.4
Qu     215918 E=     -417.6426332508 steps=  420 RMS= 0.98596E-03 Markov E=    -417.0577425     t=   862733.6
Qu     215919 E=     -417.6426295198 steps=  435 RMS= 0.90506E-03 Markov E=    -417.6426333     t=   862734.8
Qu     215920 E=     -413.8337409949 steps=  485 RMS= 0.99603E-03 Markov E=    -417.6426295     t=   862736.2
Qu     215921 E=     -411.7959153165 steps=  331 RMS= 0.82697E-03 Markov E=    -417.6426295     t=   862737.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215922  did not converge
Qu     215922 E=  1030980.1636166070 steps= 8248 RMS= 0.90032E-02 Markov E=    -417.6426295     t=   862774.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215923  did not converge
Qu     215923 E=  1761870.9967140670 steps= 7417 RMS= 0.41927E-01 Markov E=    -417.6426295     t=   862807.5
Qu     215924 E=     -417.6426382648 steps=  321 RMS= 0.95314E-03 Markov E=    -417.6426295     t=   862808.4
Qu     215925 E=     2975.3797697412 steps=  776 RMS= 0.92851E-03 Markov E=    -417.6426383     t=   862811.1
Qu     215926 E=     -407.1015101214 steps=  366 RMS= 0.95584E-03 Markov E=    -417.6426383     t=   862812.1
Qu     215927 E=     -395.8012321955 steps=  409 RMS= 0.96323E-03 Markov E=    -417.6426383     t=   862813.2
Qu     215928 E=     -417.6426209169 steps=  279 RMS= 0.86330E-03 Markov E=    -417.6426383     t=   862813.8
Qu     215929 E=     -416.1643500967 steps=  454 RMS= 0.97798E-03 Markov E=    -417.6426209     t=   862815.1
Qu     215930 E=     -416.1643364063 steps=  301 RMS= 0.89408E-03 Markov E=    -416.1643501     t=   862815.9
Qu     215931 E=     -416.1643543444 steps=  359 RMS= 0.68029E-03 Markov E=    -416.1643364     t=   862816.8
Qu     215932 E=     -417.6426321834 steps=  423 RMS= 0.95380E-03 Markov E=    -416.1643543     t=   862818.0
Qu     215933 E=     -417.6426281583 steps=  305 RMS= 0.94474E-03 Markov E=    -417.6426322     t=   862818.8
Qu     215934 E=     -399.4447568984 steps=  550 RMS= 0.95276E-03 Markov E=    -417.6426282     t=   862820.5
Qu     215935 E=     -417.6426142876 steps=  291 RMS= 0.92481E-03 Markov E=    -417.6426282     t=   862821.2
Qu     215936 E=     -399.0099318896 steps=  691 RMS= 0.57885E-03 Markov E=    -417.6426143     t=   862823.5
Qu     215937 E=     -384.5456444693 steps=  423 RMS= 0.80491E-03 Markov E=    -417.6426143     t=   862824.7
Qu     215938 E=     -413.1641165419 steps=  359 RMS= 0.89709E-03 Markov E=    -417.6426143     t=   862825.7
Qu     215939 E=     -417.6426345916 steps=  369 RMS= 0.82382E-03 Markov E=    -417.6426143     t=   862826.7
Qu     215940 E=     -416.6265780024 steps=  439 RMS= 0.86225E-03 Markov E=    -417.6426346     t=   862827.9
Qu     215941 E=     -413.8275116537 steps=  600 RMS= 0.97317E-03 Markov E=    -417.6426346     t=   862829.8
Qu     215942 E=     -417.6426213062 steps=  316 RMS= 0.99227E-03 Markov E=    -417.6426346     t=   862830.6
Qu     215943 E=     -397.4715931833 steps=  753 RMS= 0.89005E-03 Markov E=    -417.6426213     t=   862833.2
Qu     215944 E=     -417.6426215815 steps=  264 RMS= 0.99296E-03 Markov E=    -417.6426213     t=   862833.8
Qu     215945 E=     -412.4186510440 steps=  643 RMS= 0.83136E-03 Markov E=    -417.6426216     t=   862836.0
Qu     215946 E=     -417.6425963192 steps=  342 RMS= 0.87117E-03 Markov E=    -417.6426216     t=   862836.8
Qu     215947 E=     -388.1390988873 steps=  682 RMS= 0.96350E-03 Markov E=    -417.6425963     t=   862839.0
Qu     215948 E=     2967.2041815157 steps=  487 RMS= 0.64707E-03 Markov E=    -417.6425963     t=   862840.5
Qu     215949 E=     -397.6922973632 steps=  921 RMS= 0.79632E-03 Markov E=    -417.6425963     t=   862843.8
Qu     215950 E=     -399.0098598154 steps=  660 RMS= 0.72748E-03 Markov E=    -417.6425963     t=   862846.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     215951 E=     -397.6951623868 steps=  815 RMS= 0.94126E-03 Markov E=    -417.6425963     t=   862848.8
Qu     215952 E=     -416.1643319396 steps=  331 RMS= 0.97989E-03 Markov E=    -417.6425963     t=   862849.6
Qu     215953 E=     -411.5331908049 steps=  496 RMS= 0.79699E-03 Markov E=    -416.1643319     t=   862851.1
Qu     215954 E=     -416.0454524123 steps=  787 RMS= 0.86549E-03 Markov E=    -416.1643319     t=   862853.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215955  did not converge
Qu     215955 E=      903.4186101620 steps=  105 RMS=  16126.     Markov E=    -416.0454524     t=   862854.9
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle****** IICD=    14
TRP   4 in SEG  1 has failed the amide bond check with angle****** IICD=    30
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     215956 E=     -409.8976172685 steps=  477 RMS= 0.78616E-03 Markov E=    -416.0454524     t=   862856.3
Qu     215957 E=     -416.0454510563 steps=  432 RMS= 0.97953E-03 Markov E=    -416.0454524     t=   862857.5
Qu     215958 E=     -399.3561782147 steps=  402 RMS= 0.74514E-03 Markov E=    -416.0454511     t=   862858.6
Qu     215959 E=     -414.2166794877 steps=  455 RMS= 0.83757E-03 Markov E=    -416.0454511     t=   862859.9
Qu     215960 E=     -410.5193052154 steps=  339 RMS= 0.88589E-03 Markov E=    -416.0454511     t=   862860.8
Qu     215961 E=     -407.7933789919 steps=  389 RMS= 0.82338E-03 Markov E=    -416.0454511     t=   862861.8
Qu     215962 E=     -416.0031972255 steps=  383 RMS= 0.93246E-03 Markov E=    -416.0454511     t=   862862.8
Qu     215963 E=     -402.3228107093 steps=  616 RMS= 0.95992E-03 Markov E=    -416.0031972     t=   862864.9
Qu     215964 E=     -405.4296344288 steps=  402 RMS= 0.90579E-03 Markov E=    -416.0031972     t=   862866.0
Qu     215965 E=     -400.2333131646 steps=  753 RMS= 0.67990E-03 Markov E=    -416.0031972     t=   862868.6
Qu     215966 E=     -415.8347235383 steps=  497 RMS= 0.94361E-03 Markov E=    -416.0031972     t=   862870.1
Qu     215967 E=     -411.2303712620 steps=  472 RMS= 0.98612E-03 Markov E=    -416.0031972     t=   862871.5
Qu     215968 E=     -411.3241762736 steps=  590 RMS= 0.93415E-03 Markov E=    -416.0031972     t=   862873.4
Qu     215969 E=     -416.0032041195 steps=  335 RMS= 0.94470E-03 Markov E=    -416.0031972     t=   862874.2
Qu     215970 E=     -416.0454614570 steps=  448 RMS= 0.80415E-03 Markov E=    -416.0032041     t=   862875.5
Qu     215971 E=     -410.4792201050 steps=  460 RMS= 0.55511E-03 Markov E=    -416.0454615     t=   862876.9
Qu     215972 E=     -394.1162749559 steps=  715 RMS= 0.82937E-03 Markov E=    -416.0454615     t=   862879.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215973  did not converge
Qu     215973 E=   422018.1587896315 steps= 6779 RMS= 0.74794E-02 Markov E=    -416.0454615     t=   862909.5
Qu     215974 E=     -416.1022729983 steps=  497 RMS= 0.94498E-03 Markov E=    -416.0454615     t=   862910.9
Qu     215975 E=     -414.4178346909 steps=  371 RMS= 0.93459E-03 Markov E=    -416.1022730     t=   862911.9
Qu     215976 E=     -410.5193229196 steps=  384 RMS= 0.73451E-03 Markov E=    -416.1022730     t=   862913.0
Qu     215977 E=     -393.8069413300 steps=  450 RMS= 0.88998E-03 Markov E=    -416.1022730     t=   862914.3
Qu     215978 E=     -408.6189565223 steps=  362 RMS= 0.96328E-03 Markov E=    -416.1022730     t=   862915.2
Qu     215979 E=     -405.4296396283 steps=  448 RMS= 0.96643E-03 Markov E=    -416.1022730     t=   862916.5
Qu     215980 E=     -417.3512777528 steps=  423 RMS= 0.94118E-03 Markov E=    -416.1022730     t=   862917.6
Qu     215981 E=     -416.1056366112 steps=  665 RMS= 0.80350E-03 Markov E=    -417.3512778     t=   862919.9
Qu     215982 E=     -413.0224847625 steps=  696 RMS= 0.91608E-03 Markov E=    -417.3512778     t=   862922.2
Qu     215983 E=     -401.3053315499 steps=  509 RMS= 0.99390E-03 Markov E=    -417.3512778     t=   862923.8
Qu     215984 E=     -384.0626685157 steps=  655 RMS= 0.99944E-03 Markov E=    -417.3512778     t=   862925.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  215985  did not converge
Qu     215985 E=   148448.2886980342 steps= 5876 RMS= 0.21397E-02 Markov E=    -417.3512778     t=   862951.1
Qu     215986 E=     -408.0106172802 steps=  540 RMS= 0.95204E-03 Markov E=    -417.3512778     t=   862952.8
Qu     215987 E=     -408.0160322251 steps=  831 RMS= 0.74347E-03 Markov E=    -417.3512778     t=   862955.7
Qu     215988 E=     -417.3506877403 steps=  345 RMS= 0.86104E-03 Markov E=    -417.3512778     t=   862956.6
Qu     215989 E=     -405.5121688340 steps=  812 RMS= 0.68546E-03 Markov E=    -417.3506877     t=   862959.4
Qu     215990 E=     -408.9688830216 steps=  722 RMS= 0.98920E-03 Markov E=    -417.3506877     t=   862961.8
Qu     215991 E=     -417.3506705596 steps=  430 RMS= 0.92337E-03 Markov E=    -417.3506877     t=   862963.0
Qu     215992 E=     -399.0098632191 steps=  739 RMS= 0.80344E-03 Markov E=    -417.3506706     t=   862965.5
Qu     215993 E=     -405.0843270363 steps=  570 RMS= 0.98942E-03 Markov E=    -417.3506706     t=   862967.3
Qu     215994 E=     -404.5973765763 steps= 1021 RMS= 0.91742E-03 Markov E=    -417.3506706     t=   862971.1
Qu     215995 E=     -397.6421234269 steps=  802 RMS= 0.74247E-03 Markov E=    -417.3506706     t=   862973.9
Qu     215996 E=     -417.3506803078 steps=  317 RMS= 0.84081E-03 Markov E=    -417.3506706     t=   862974.7
Qu     215997 E=     -407.1292315645 steps=  777 RMS= 0.75339E-03 Markov E=    -417.3506803     t=   862977.3
Qu     215998 E=     -417.6426282370 steps=  358 RMS= 0.84989E-03 Markov E=    -417.3506803     t=   862978.2
Qu     215999 E=     -384.4199304666 steps=  764 RMS= 0.89332E-03 Markov E=    -417.6426282     t=   862980.8
Qu     216000 E=     -399.8939499366 steps=  445 RMS= 0.94844E-03 Markov E=    -417.6426282     t=   862982.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     216001 E=     -398.7328339976 steps=  564 RMS= 0.92223E-03 Markov E=    -417.6426282     t=   862983.9
Qu     216002 E=     -393.9415876407 steps=  573 RMS= 0.78909E-03 Markov E=    -417.6426282     t=   862985.6
Qu     216003 E=     -417.6426347215 steps=  311 RMS= 0.89638E-03 Markov E=    -417.6426282     t=   862986.4
Qu     216004 E=     -399.5838642614 steps=  466 RMS= 0.96082E-03 Markov E=    -417.6426347     t=   862987.8
Qu     216005 E=     -395.6018031539 steps=  433 RMS= 0.96327E-03 Markov E=    -417.6426347     t=   862989.0
Qu     216006 E=     -407.6674378813 steps=  595 RMS= 0.91760E-03 Markov E=    -417.6426347     t=   862990.9
Qu     216007 E=     -411.8571648942 steps=  444 RMS= 0.80147E-03 Markov E=    -417.6426347     t=   862992.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216008  did not converge
Qu     216008 E=   557873.0472221195 steps= 5087 RMS= 0.21348E-01 Markov E=    -417.6426347     t=   863015.1
Qu     216009 E=     -404.7010782946 steps= 1151 RMS= 0.90971E-03 Markov E=    -417.6426347     t=   863019.4
Qu     216010 E=     -403.3038715563 steps=  828 RMS= 0.74889E-03 Markov E=    -417.6426347     t=   863022.4
Qu     216011 E=     -417.6426233386 steps=  316 RMS= 0.93943E-03 Markov E=    -417.6426347     t=   863023.2
Qu     216012 E=     -417.6426293319 steps=  319 RMS= 0.97028E-03 Markov E=    -417.6426233     t=   863024.0
Qu     216013 E=     -394.2047906275 steps=  551 RMS= 0.98888E-03 Markov E=    -417.6426293     t=   863025.6
Qu     216014 E=     -414.0821096382 steps=  365 RMS= 0.84526E-03 Markov E=    -417.6426293     t=   863026.6
Qu     216015 E=     -417.6426320303 steps=  281 RMS= 0.79816E-03 Markov E=    -417.6426293     t=   863027.3
Qu     216016 E=     -412.5989986363 steps=  421 RMS= 0.93335E-03 Markov E=    -417.6426320     t=   863028.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216017  did not converge
Qu     216017 E=   557937.7990775084 steps= 5163 RMS= 0.20386E-01 Markov E=    -417.6426320     t=   863050.4
Qu     216018 E=     -413.8274426911 steps=  431 RMS= 0.87754E-03 Markov E=    -417.6426320     t=   863051.6
Qu     216019 E=     -393.8690491170 steps=  698 RMS= 0.99492E-03 Markov E=    -417.6426320     t=   863053.9
WARNING - Quench  216020  did not converge
Qu     216020 E=  1029141.3804700850 steps=10000 RMS=  2.5023     Markov E=    -417.6426320     t=   863099.3
Qu     216021 E=     2105.8110319027 steps=  754 RMS= 0.81219E-03 Markov E=    -417.6426320     t=   863101.8
Qu     216022 E=     -414.6299398635 steps=  498 RMS= 0.98080E-03 Markov E=    -417.6426320     t=   863103.3
Qu     216023 E=     -399.0098350362 steps=  613 RMS= 0.84117E-03 Markov E=    -417.6426320     t=   863105.3
Qu     216024 E=     -382.0192698667 steps=  513 RMS= 0.93711E-03 Markov E=    -417.6426320     t=   863106.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216025  did not converge
Qu     216025 E=   557934.1845216868 steps= 6319 RMS= 0.57807E-02 Markov E=    -417.6426320     t=   863134.0
Qu     216026 E=     -405.9852499790 steps=  451 RMS= 0.95121E-03 Markov E=    -417.6426320     t=   863135.3
Qu     216027 E=     -417.6426376542 steps=  303 RMS= 0.82796E-03 Markov E=    -417.6426320     t=   863136.0
Qu     216028 E=     -412.1974940397 steps=  333 RMS= 0.89107E-03 Markov E=    -417.6426377     t=   863136.9
Qu     216029 E=     -417.6426350627 steps=  323 RMS= 0.80986E-03 Markov E=    -417.6426377     t=   863137.7
Qu     216030 E=     -394.7323973610 steps=  670 RMS= 0.97552E-03 Markov E=    -417.6426351     t=   863140.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216031  did not converge
Qu     216031 E=   419752.9169501437 steps= 9382 RMS= 0.49955E-02 Markov E=    -417.6426351     t=   863181.4
Qu     216032 E=     -416.1643390593 steps=  318 RMS= 0.94485E-03 Markov E=    -417.6426351     t=   863182.2
Qu     216033 E=     -414.6299663951 steps=  552 RMS= 0.91105E-03 Markov E=    -417.6426351     t=   863183.9
Qu     216034 E=     -413.8097276285 steps=  745 RMS= 0.81611E-03 Markov E=    -414.6299664     t=   863186.5
Qu     216035 E=     -414.6299545559 steps=  447 RMS= 0.95786E-03 Markov E=    -414.6299664     t=   863187.7
Qu     216036 E=     -414.6299284354 steps=  292 RMS= 0.83181E-03 Markov E=    -414.6299546     t=   863188.4
Qu     216037 E=   147659.3950253194 steps= 3855 RMS= 0.79725E-03 Markov E=    -414.6299284     t=   863205.0
Qu     216038 E=     -375.4711151425 steps=  970 RMS= 0.64120E-03 Markov E=    -414.6299284     t=   863208.5
Qu     216039 E=     -414.5035343708 steps=  393 RMS= 0.95345E-03 Markov E=    -414.6299284     t=   863209.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216040  did not converge
Qu     216040 E=   563056.4279647615 steps= 5495 RMS= 0.98350E-02 Markov E=    -414.5035344     t=   863233.9
Qu     216041 E=     -414.5035580433 steps=  393 RMS= 0.91085E-03 Markov E=    -414.5035344     t=   863235.0
Qu     216042 E=     -414.6299588731 steps=  445 RMS= 0.95677E-03 Markov E=    -414.5035580     t=   863236.3
Qu     216043 E=     -411.9789059922 steps=  851 RMS= 0.89221E-03 Markov E=    -414.6299589     t=   863239.2
Qu     216044 E=     -414.6299605082 steps=  496 RMS= 0.94337E-03 Markov E=    -414.6299589     t=   863240.7
Qu     216045 E=     -417.6427869722 steps=  412 RMS= 0.91691E-03 Markov E=    -414.6299605     t=   863241.8
Qu     216046 E=     -417.6426385089 steps=  392 RMS= 0.96326E-03 Markov E=    -417.6427870     t=   863242.9
Qu     216047 E=     -414.5035727664 steps=  513 RMS= 0.86470E-03 Markov E=    -417.6426385     t=   863244.5
Qu     216048 E=     -414.6303710734 steps=  716 RMS= 0.86980E-03 Markov E=    -417.6426385     t=   863246.9
Qu     216049 E=     -400.1928607024 steps=  754 RMS= 0.91645E-03 Markov E=    -414.6303711     t=   863249.5
Qu     216050 E=     -410.1900542908 steps=  417 RMS= 0.95583E-03 Markov E=    -414.6303711     t=   863250.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     216051 E=     -414.6299579986 steps=  401 RMS= 0.91484E-03 Markov E=    -414.6303711     t=   863251.7
Qu     216052 E=     -406.1395021089 steps=  449 RMS= 0.81699E-03 Markov E=    -414.6299580     t=   863253.0
Qu     216053 E=     2096.0243600983 steps=  721 RMS= 0.98434E-03 Markov E=    -406.1395021     t=   863255.4
Qu     216054 E=     -408.1932035743 steps=  474 RMS= 0.71389E-03 Markov E=    -406.1395021     t=   863256.8
Qu     216055 E=     -411.4390024159 steps=  421 RMS= 0.99090E-03 Markov E=    -408.1932036     t=   863258.0
Qu     216056 E=     -390.9883216557 steps=  649 RMS= 0.88434E-03 Markov E=    -411.4390024     t=   863260.1
Qu     216057 E=     -408.4098852689 steps=  344 RMS= 0.94451E-03 Markov E=    -411.4390024     t=   863261.0
Qu     216058 E=     -408.4098443088 steps=  289 RMS= 0.99766E-03 Markov E=    -408.4098853     t=   863261.7
Qu     216059 E=     -402.3868342589 steps=  428 RMS= 0.85991E-03 Markov E=    -408.4098443     t=   863262.9
Qu     216060 E=     -414.4327211636 steps=  437 RMS= 0.92612E-03 Markov E=    -408.4098443     t=   863264.2
WARNING - Quench  216061  did not converge
Qu     216061 E=   972722.6185269332 steps=10000 RMS= 0.11740     Markov E=    -414.4327212     t=   863308.0
Qu     216062 E=     -414.4327294889 steps=  414 RMS= 0.96586E-03 Markov E=    -414.4327212     t=   863309.1
Qu     216063 E=     -407.3939101558 steps=  837 RMS= 0.75523E-03 Markov E=    -414.4327295     t=   863312.1
Qu     216064 E=     -399.9047542474 steps=  400 RMS= 0.96891E-03 Markov E=    -414.4327295     t=   863313.2
Qu     216065 E=     -408.5204495523 steps=  604 RMS= 0.98510E-03 Markov E=    -414.4327295     t=   863315.1
Qu     216066 E=     -412.8882561128 steps=  378 RMS= 0.81862E-03 Markov E=    -414.4327295     t=   863316.1
Qu     216067 E=     -395.5883856401 steps=  463 RMS= 0.94013E-03 Markov E=    -414.4327295     t=   863317.5
Qu     216068 E=     -414.4327340829 steps=  422 RMS= 0.89334E-03 Markov E=    -414.4327295     t=   863318.7
Qu     216069 E=     -401.6522922993 steps=  634 RMS= 0.83604E-03 Markov E=    -414.4327341     t=   863320.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216070  did not converge
Qu     216070 E=   557938.4134724104 steps= 7758 RMS= 0.29970E-01 Markov E=    -414.4327341     t=   863356.4
Qu     216071 E=     -404.1762987434 steps=  890 RMS= 0.48051E-03 Markov E=    -414.4327341     t=   863359.6
Qu     216072 E=     -414.4326999776 steps=  313 RMS= 0.98302E-03 Markov E=    -414.4327341     t=   863360.4
Qu     216073 E=     -414.4327363223 steps=  490 RMS= 0.79388E-03 Markov E=    -414.4327000     t=   863361.8
Qu     216074 E=     -414.4320810699 steps=  427 RMS= 0.97594E-03 Markov E=    -414.4327363     t=   863363.0
Qu     216075 E=     2085.7094985069 steps=  731 RMS= 0.93336E-03 Markov E=    -414.4320811     t=   863365.5
Qu     216076 E=     -414.4326846768 steps=  423 RMS= 0.94697E-03 Markov E=    -414.4320811     t=   863366.6
Qu     216077 E=     -404.1767228643 steps=  691 RMS= 0.99143E-03 Markov E=    -414.4326847     t=   863369.0
Qu     216078 E=     -403.2648503352 steps=  407 RMS= 0.74117E-03 Markov E=    -414.4326847     t=   863370.1
Qu     216079 E=     -404.1841267313 steps=  542 RMS= 0.96462E-03 Markov E=    -414.4326847     t=   863371.8
Qu     216080 E=     -414.2778401745 steps=  926 RMS= 0.93083E-03 Markov E=    -414.4326847     t=   863375.1
Qu     216081 E=     -386.2440459878 steps=  585 RMS= 0.72812E-03 Markov E=    -414.2778402     t=   863377.0
Qu     216082 E=     -410.6026234603 steps=  494 RMS= 0.56819E-03 Markov E=    -414.2778402     t=   863378.5
Qu     216083 E=     -410.6183084850 steps=  853 RMS= 0.71570E-03 Markov E=    -414.2778402     t=   863381.6
Qu     216084 E=     -404.1767330490 steps=  573 RMS= 0.97860E-03 Markov E=    -414.2778402     t=   863383.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216085  did not converge
Qu     216085 E=   557943.8432955589 steps= 5107 RMS= 0.80156E-02 Markov E=    -414.2778402     t=   863405.9
Qu     216086 E=     -407.1290991299 steps=  610 RMS= 0.83324E-03 Markov E=    -414.2778402     t=   863407.9
Qu     216087 E=     -414.4322762237 steps=  360 RMS= 0.97941E-03 Markov E=    -414.2778402     t=   863408.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216088  did not converge
Qu     216088 E=   972343.0524649237 steps= 5964 RMS= 0.25864E-01 Markov E=    -414.4322762     t=   863435.1
Qu     216089 E=     -398.8796561174 steps=  655 RMS= 0.77549E-03 Markov E=    -414.4322762     t=   863437.3
Qu     216090 E=     -414.4355970443 steps=  859 RMS= 0.99353E-03 Markov E=    -414.4322762     t=   863440.3
Qu     216091 E=     -401.2815476300 steps=  535 RMS= 0.86656E-03 Markov E=    -414.4355970     t=   863442.0
Qu     216092 E=     -414.4327496687 steps=  808 RMS= 0.91359E-03 Markov E=    -414.4355970     t=   863444.9
Qu     216093 E=     -414.4326820936 steps=  353 RMS= 0.95789E-03 Markov E=    -414.4327497     t=   863445.8
Qu     216094 E=     -414.4326644250 steps=  299 RMS= 0.80517E-03 Markov E=    -414.4326821     t=   863446.6
Qu     216095 E=     -392.2013219036 steps=  732 RMS= 0.91514E-03 Markov E=    -414.4326644     t=   863449.1
Qu     216096 E=     -398.9942456322 steps=  709 RMS= 0.97976E-03 Markov E=    -414.4326644     t=   863451.5
Qu     216097 E=     -394.7523880566 steps=  729 RMS= 0.91581E-03 Markov E=    -414.4326644     t=   863453.9
Qu     216098 E=     -387.3787342788 steps=  482 RMS= 0.90397E-03 Markov E=    -414.4326644     t=   863455.3
Qu     216099 E=     -414.4327147383 steps=  295 RMS= 0.83572E-03 Markov E=    -414.4326644     t=   863456.1
Qu     216100 E=     -414.4327307874 steps=  374 RMS= 0.80135E-03 Markov E=    -414.4327147     t=   863457.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     216101 E=     -403.2083701023 steps=  434 RMS= 0.97951E-03 Markov E=    -414.4327308     t=   863458.4
Qu     216102 E=     -398.9005719069 steps=  484 RMS= 0.93658E-03 Markov E=    -414.4327308     t=   863459.8
Qu     216103 E=     -393.2468018156 steps=  660 RMS= 0.98735E-03 Markov E=    -414.4327308     t=   863462.0
Qu     216104 E=     -414.4482179650 steps=  478 RMS= 0.66155E-03 Markov E=    -414.4327308     t=   863463.4
Qu     216105 E=     -408.8402568526 steps=  467 RMS= 0.92889E-03 Markov E=    -414.4482180     t=   863464.8
Qu     216106 E=     -413.1755570472 steps=  972 RMS= 0.92311E-03 Markov E=    -414.4482180     t=   863468.3
Qu     216107 E=     -398.6924232701 steps=  494 RMS= 0.80830E-03 Markov E=    -414.4482180     t=   863469.8
Qu     216108 E=     -388.7705444729 steps=  927 RMS= 0.76252E-03 Markov E=    -414.4482180     t=   863473.0
Qu     216109 E=     -406.0958491866 steps=  567 RMS= 0.78750E-03 Markov E=    -414.4482180     t=   863474.8
Qu     216110 E=     -407.8774450700 steps=  756 RMS= 0.99353E-03 Markov E=    -414.4482180     t=   863477.4
Qu     216111 E=     -405.8604512543 steps=  407 RMS= 0.96913E-03 Markov E=    -414.4482180     t=   863478.5
Qu     216112 E=     -414.4327246944 steps=  349 RMS= 0.92289E-03 Markov E=    -414.4482180     t=   863479.4
Qu     216113 E=     -411.3745770365 steps= 1202 RMS= 0.98786E-03 Markov E=    -414.4327247     t=   863484.0
Qu     216114 E=     -414.4327222565 steps=  342 RMS= 0.92814E-03 Markov E=    -414.4327247     t=   863484.9
Qu     216115 E=     -414.4327176521 steps=  321 RMS= 0.91891E-03 Markov E=    -414.4327223     t=   863485.8
Qu     216116 E=     -412.8882539590 steps=  425 RMS= 0.94781E-03 Markov E=    -414.4327177     t=   863487.0
Qu     216117 E=     -399.9174025234 steps=  505 RMS= 0.98305E-03 Markov E=    -414.4327177     t=   863488.5
WARNING - Quench  216118  did not converge
Qu     216118 E=   929033.5680891577 steps=10000 RMS= 0.15960     Markov E=    -414.4327177     t=   863533.8
Qu     216119 E=     -414.4530832303 steps=  715 RMS= 0.87173E-03 Markov E=    -414.4327177     t=   863536.2
Qu     216120 E=     -414.4327110311 steps=  429 RMS= 0.99900E-03 Markov E=    -414.4530832     t=   863537.4
Qu     216121 E=     -410.6032824097 steps=  751 RMS= 0.97794E-03 Markov E=    -414.4327110     t=   863540.0
Qu     216122 E=     -402.4871993551 steps=  643 RMS= 0.97834E-03 Markov E=    -414.4327110     t=   863542.2
Qu     216123 E=     -414.4327261791 steps=  363 RMS= 0.76050E-03 Markov E=    -414.4327110     t=   863543.2
Qu     216124 E=     -414.4327231916 steps=  645 RMS= 0.81971E-03 Markov E=    -414.4327262     t=   863545.3
Qu     216125 E=     -414.4388258981 steps=  522 RMS= 0.85735E-03 Markov E=    -414.4327232     t=   863546.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216126  did not converge
Qu     216126 E=   419751.9221387390 steps= 5208 RMS= 0.75256E-02 Markov E=    -414.4388259     t=   863570.3
Qu     216127 E=     -396.2009918972 steps=  531 RMS= 0.95780E-03 Markov E=    -414.4388259     t=   863571.9
Qu     216128 E=     -401.6593519766 steps=  487 RMS= 0.99393E-03 Markov E=    -414.4388259     t=   863573.4
Qu     216129 E=     -408.7665678976 steps=  462 RMS= 0.89068E-03 Markov E=    -414.4388259     t=   863574.7
Qu     216130 E=     -398.2069928008 steps=  696 RMS= 0.80137E-03 Markov E=    -414.4388259     t=   863577.1
Qu     216131 E=     -408.6204677181 steps=  383 RMS= 0.73841E-03 Markov E=    -414.4388259     t=   863578.1
Qu     216132 E=     -414.4327307068 steps=  416 RMS= 0.99076E-03 Markov E=    -414.4388259     t=   863579.2
Qu     216133 E=     -404.1767529589 steps=  584 RMS= 0.72915E-03 Markov E=    -414.4327307     t=   863581.1
Qu     216134 E=     -407.6030819875 steps=  458 RMS= 0.97645E-03 Markov E=    -414.4327307     t=   863582.4
Qu     216135 E=     -398.4994695523 steps=  628 RMS= 0.97950E-03 Markov E=    -414.4327307     t=   863584.5
Qu     216136 E=     -414.4327193705 steps=  363 RMS= 0.99701E-03 Markov E=    -414.4327307     t=   863585.5
Qu     216137 E=     -408.8401163340 steps=  332 RMS= 0.83166E-03 Markov E=    -414.4327194     t=   863586.3
Qu     216138 E=     -407.9870133375 steps=  478 RMS= 0.87297E-03 Markov E=    -414.4327194     t=   863587.7
Qu     216139 E=     -407.2429102160 steps=  442 RMS= 0.64530E-03 Markov E=    -414.4327194     t=   863589.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216140  did not converge
Qu     216140 E=   400985.2661337915 steps= 7213 RMS= 0.63949E-02 Markov E=    -414.4327194     t=   863621.3
Qu     216141 E=     -414.4346380540 steps=  522 RMS= 0.88810E-03 Markov E=    -414.4327194     t=   863622.9
Qu     216142 E=     -401.6343484611 steps=  626 RMS= 0.81540E-03 Markov E=    -414.4346381     t=   863624.8
Qu     216143 E=     -412.4457273597 steps=  409 RMS= 0.81366E-03 Markov E=    -414.4346381     t=   863626.0
Qu     216144 E=     -403.2648492154 steps=  388 RMS= 0.92597E-03 Markov E=    -414.4346381     t=   863627.0
Qu     216145 E=     -413.5337724414 steps=  968 RMS= 0.92172E-03 Markov E=    -414.4346381     t=   863630.4
Qu     216146 E=     -402.7146319490 steps=  918 RMS= 0.91408E-03 Markov E=    -413.5337724     t=   863633.7
Qu     216147 E=     -403.8295420403 steps=  359 RMS= 0.93528E-03 Markov E=    -413.5337724     t=   863634.7
Qu     216148 E=     -414.4327335220 steps=  338 RMS= 0.93851E-03 Markov E=    -413.5337724     t=   863635.6
Qu     216149 E=     -387.3237228886 steps=  754 RMS= 0.79805E-03 Markov E=    -414.4327335     t=   863638.2
Qu     216150 E=     -414.4349365351 steps=  576 RMS= 0.91390E-03 Markov E=    -414.4327335     t=   863640.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     216151 E=     -398.3440090711 steps=  479 RMS= 0.98711E-03 Markov E=    -414.4349365     t=   863641.4
Qu     216152 E=     -408.5204627383 steps=  523 RMS= 0.92515E-03 Markov E=    -414.4349365     t=   863643.0
Qu     216153 E=     -392.3144158928 steps=  546 RMS= 0.93516E-03 Markov E=    -414.4349365     t=   863644.7
Qu     216154 E=     -403.2206134368 steps=  478 RMS= 0.89765E-03 Markov E=    -414.4349365     t=   863646.1
Qu     216155 E=     -402.9605563844 steps=  670 RMS= 0.87736E-03 Markov E=    -414.4349365     t=   863648.4
Qu     216156 E=     -400.4162008820 steps=  438 RMS= 0.99540E-03 Markov E=    -414.4349365     t=   863649.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216157  did not converge
Qu     216157 E=   413672.5164625255 steps= 7343 RMS= 0.68686E-02 Markov E=    -414.4349365     t=   863682.5
Qu     216158 E=     -408.8738196209 steps=  683 RMS= 0.99091E-03 Markov E=    -414.4349365     t=   863684.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216159  did not converge
Qu     216159 E=   972343.7514972003 steps= 9085 RMS= 0.35714E-01 Markov E=    -414.4349365     t=   863725.0
Qu     216160 E=     -407.6976004245 steps=  563 RMS= 0.98745E-03 Markov E=    -414.4349365     t=   863726.7
Qu     216161 E=     -408.5204686017 steps=  585 RMS= 0.84901E-03 Markov E=    -414.4349365     t=   863728.6
Qu     216162 E=     -404.1766884180 steps=  461 RMS= 0.98931E-03 Markov E=    -414.4349365     t=   863730.0
Qu     216163 E=     -406.1640588733 steps=  419 RMS= 0.92545E-03 Markov E=    -414.4349365     t=   863731.1
Qu     216164 E=     -406.1634343937 steps=  371 RMS= 0.77887E-03 Markov E=    -414.4349365     t=   863732.1
Qu     216165 E=     -409.8740731295 steps=  737 RMS= 0.95882E-03 Markov E=    -414.4349365     t=   863734.7
Qu     216166 E=     3261.4691020774 steps=  581 RMS= 0.97600E-03 Markov E=    -414.4349365     t=   863736.5
Qu     216167 E=     -404.2052791077 steps=  442 RMS= 0.85669E-03 Markov E=    -414.4349365     t=   863737.7
Qu     216168 E=     -408.7665025691 steps=  374 RMS= 0.96484E-03 Markov E=    -414.4349365     t=   863738.8
Qu     216169 E=     -414.4327252213 steps=  418 RMS= 0.93057E-03 Markov E=    -414.4349365     t=   863739.9
Qu     216170 E=     -403.3987373323 steps=  545 RMS= 0.94418E-03 Markov E=    -414.4327252     t=   863741.6
Qu     216171 E=     -396.5525275115 steps=  717 RMS= 0.86081E-03 Markov E=    -414.4327252     t=   863744.0
Qu     216172 E=     -414.4327226872 steps=  412 RMS= 0.84155E-03 Markov E=    -414.4327252     t=   863745.1
Qu     216173 E=     -414.4327199731 steps=  353 RMS= 0.88051E-03 Markov E=    -414.4327227     t=   863746.0
Qu     216174 E=     -414.4327115569 steps=  324 RMS= 0.99795E-03 Markov E=    -414.4327200     t=   863746.9
Qu     216175 E=     -414.4327080222 steps=  374 RMS= 0.92361E-03 Markov E=    -414.4327116     t=   863747.9
Qu     216176 E=     -414.4327152467 steps=  377 RMS= 0.88067E-03 Markov E=    -414.4327080     t=   863748.9
Qu     216177 E=     -414.4327081811 steps=  409 RMS= 0.76364E-03 Markov E=    -414.4327152     t=   863750.0
Qu     216178 E=     -414.4543266989 steps=  457 RMS= 0.95872E-03 Markov E=    -414.4327082     t=   863751.4
Qu     216179 E=     -412.4533651060 steps=  416 RMS= 0.97232E-03 Markov E=    -414.4543267     t=   863752.5
Qu     216180 E=     -412.9941099101 steps=  607 RMS= 0.89665E-03 Markov E=    -414.4543267     t=   863754.5
Qu     216181 E=     -412.4533729141 steps=  373 RMS= 0.87538E-03 Markov E=    -414.4543267     t=   863755.5
Qu     216182 E=     -408.1341234091 steps=  671 RMS= 0.93091E-03 Markov E=    -414.4543267     t=   863757.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216183  did not converge
Qu     216183 E=  1063453.5742163300 steps= 8504 RMS= 0.15503E-01 Markov E=    -414.4543267     t=   863796.4
Qu     216184 E=     -414.4543529875 steps=  496 RMS= 0.88041E-03 Markov E=    -414.4543267     t=   863797.9
Qu     216185 E=     -401.4757075221 steps=  643 RMS= 0.96927E-03 Markov E=    -414.4543530     t=   863800.0
Qu     216186 E=     -412.4696019409 steps=  514 RMS= 0.92466E-03 Markov E=    -414.4543530     t=   863801.6
Qu     216187 E=     -414.4543413134 steps=  499 RMS= 0.83399E-03 Markov E=    -414.4543530     t=   863803.1
Qu     216188 E=     -400.4115047092 steps=  559 RMS= 0.98923E-03 Markov E=    -414.4543413     t=   863804.9
Qu     216189 E=     -414.4543232635 steps=  378 RMS= 0.96246E-03 Markov E=    -414.4543413     t=   863806.0
Qu     216190 E=   147601.8536646226 steps= 4443 RMS= 0.57497E-03 Markov E=    -414.4543233     t=   863825.5
Qu     216191 E=     -412.4533773099 steps=  443 RMS= 0.94728E-03 Markov E=    -414.4543233     t=   863826.8
Qu     216192 E=     -412.4533667544 steps=  353 RMS= 0.94724E-03 Markov E=    -414.4543233     t=   863827.7
Qu     216193 E=     -401.9226550536 steps=  580 RMS= 0.94521E-03 Markov E=    -414.4543233     t=   863829.5
Qu     216194 E=     -410.6057511005 steps=  699 RMS= 0.82954E-03 Markov E=    -414.4543233     t=   863831.9
Qu     216195 E=     -414.4543410996 steps=  373 RMS= 0.97341E-03 Markov E=    -414.4543233     t=   863833.0
Qu     216196 E=     -414.2090886573 steps=  535 RMS= 0.98637E-03 Markov E=    -414.4543411     t=   863834.6
Qu     216197 E=     -409.9097861346 steps=  507 RMS= 0.81328E-03 Markov E=    -414.2090887     t=   863836.2
Qu     216198 E=     -401.8775840664 steps=  552 RMS= 0.69673E-03 Markov E=    -414.2090887     t=   863837.9
Qu     216199 E=     -404.9513736192 steps=  622 RMS= 0.84289E-03 Markov E=    -414.2090887     t=   863839.9
Qu     216200 E=     -386.4894848601 steps=  817 RMS= 0.87581E-03 Markov E=    -414.2090887     t=   863842.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     216201 E=     -414.2090913699 steps=  551 RMS= 0.77122E-03 Markov E=    -414.2090887     t=   863844.7
Qu     216202 E=     -405.7216555321 steps=  466 RMS= 0.73648E-03 Markov E=    -414.2090914     t=   863846.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216203  did not converge
Qu     216203 E=   557940.5907888823 steps= 5791 RMS= 0.11397E-01 Markov E=    -414.2090914     t=   863871.5
Qu     216204 E=     -392.7357319356 steps=  371 RMS= 0.85648E-03 Markov E=    -414.2090914     t=   863872.4
Qu     216205 E=     -403.8909421253 steps=  612 RMS= 0.95515E-03 Markov E=    -414.2090914     t=   863874.5
Qu     216206 E=     -404.2698611398 steps=  400 RMS= 0.82695E-03 Markov E=    -414.2090914     t=   863875.6
Qu     216207 E=     -410.8639641696 steps=  695 RMS= 0.84148E-03 Markov E=    -414.2090914     t=   863877.9
Qu     216208 E=     -409.7249478692 steps=  369 RMS= 0.92635E-03 Markov E=    -414.2090914     t=   863878.9
Qu     216209 E=     -400.2182236209 steps=  608 RMS= 0.89161E-03 Markov E=    -414.2090914     t=   863880.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216210  did not converge
Qu     216210 E=   419750.9335797799 steps= 9414 RMS= 0.94061E-02 Markov E=    -414.2090914     t=   863923.5
Qu     216211 E=     -388.0111384253 steps=  808 RMS= 0.84172E-03 Markov E=    -414.2090914     t=   863926.3
Qu     216212 E=     -394.0395138297 steps=  491 RMS= 0.99013E-03 Markov E=    -414.2090914     t=   863927.8
Qu     216213 E=     -412.9957298109 steps=  686 RMS= 0.80589E-03 Markov E=    -414.2090914     t=   863930.1
Qu     216214 E=     -397.6510297691 steps=  599 RMS= 0.83962E-03 Markov E=    -412.9957298     t=   863932.1
Qu     216215 E=     -413.1474088928 steps=  551 RMS= 0.78488E-03 Markov E=    -412.9957298     t=   863933.8
Qu     216216 E=     -390.6915603740 steps=  503 RMS= 0.50331E-03 Markov E=    -413.1474089     t=   863935.2
Qu     216217 E=     -412.9619809125 steps=  350 RMS= 0.99272E-03 Markov E=    -413.1474089     t=   863936.1
Qu     216218 E=     -395.6265251627 steps=  632 RMS= 0.89778E-03 Markov E=    -412.9619809     t=   863938.1
Qu     216219 E=     -413.1473840975 steps=  344 RMS= 0.82854E-03 Markov E=    -412.9619809     t=   863939.0
Qu     216220 E=     -399.5014738669 steps=  595 RMS= 0.96693E-03 Markov E=    -413.1473841     t=   863941.0
Qu     216221 E=     -413.1473860758 steps=  477 RMS= 0.92708E-03 Markov E=    -413.1473841     t=   863942.5
Qu     216222 E=     -413.1473609488 steps=  436 RMS= 0.98504E-03 Markov E=    -413.1473861     t=   863943.8
Qu     216223 E=     -396.4455577027 steps=  498 RMS= 0.87665E-03 Markov E=    -413.1473609     t=   863945.2
Qu     216224 E=     -413.1473789066 steps=  322 RMS= 0.89955E-03 Markov E=    -413.1473609     t=   863946.1
Qu     216225 E=     -413.1766061296 steps=  618 RMS= 0.87590E-03 Markov E=    -413.1473789     t=   863948.0
Qu     216226 E=     -388.8971609980 steps=  630 RMS= 0.79846E-03 Markov E=    -413.1766061     t=   863950.1
Qu     216227 E=     -414.3283042675 steps=  781 RMS= 0.48086E-03 Markov E=    -413.1766061     t=   863952.8
Qu     216228 E=     -408.5163028102 steps=  556 RMS= 0.95843E-03 Markov E=    -414.3283043     t=   863954.6
Qu     216229 E=     -398.2204843727 steps=  457 RMS= 0.95695E-03 Markov E=    -414.3283043     t=   863955.9
Qu     216230 E=     2958.4202707004 steps=  987 RMS= 0.93047E-03 Markov E=    -414.3283043     t=   863959.5
Qu     216231 E=     -411.5346278956 steps=  450 RMS= 0.84822E-03 Markov E=    -414.3283043     t=   863960.9
Qu     216232 E=     3305.7410799022 steps=  668 RMS= 0.77481E-03 Markov E=    -414.3283043     t=   863963.1
Qu     216233 E=     -397.0543063066 steps=  813 RMS= 0.77800E-03 Markov E=    -414.3283043     t=   863965.9
Qu     216234 E=     -391.2049541816 steps=  745 RMS= 0.90848E-03 Markov E=    -414.3283043     t=   863968.4
Qu     216235 E=     -404.4004226276 steps=  380 RMS= 0.86666E-03 Markov E=    -414.3283043     t=   863969.5
Qu     216236 E=   148419.5810757364 steps= 4053 RMS= 0.99778E-03 Markov E=    -414.3283043     t=   863986.9
Qu     216237 E=     -413.7105363002 steps=  345 RMS= 0.92880E-03 Markov E=    -414.3283043     t=   863987.8
Qu     216238 E=     -399.6894712329 steps=  727 RMS= 0.75765E-03 Markov E=    -413.7105363     t=   863990.4
Qu     216239 E=     -409.4621270930 steps=  346 RMS= 0.77164E-03 Markov E=    -413.7105363     t=   863991.3
Qu     216240 E=     -370.7426467567 steps=  670 RMS= 0.73572E-03 Markov E=    -413.7105363     t=   863993.5
Qu     216241 E=     -394.2977020729 steps=  623 RMS= 0.70776E-03 Markov E=    -413.7105363     t=   863995.5
Qu     216242 E=     -396.0735071586 steps=  904 RMS= 0.98181E-03 Markov E=    -413.7105363     t=   863998.7
Qu     216243 E=     -414.3282979559 steps=  566 RMS= 0.84360E-03 Markov E=    -413.7105363     t=   864000.6
Qu     216244 E=     -414.3282816195 steps=  314 RMS= 0.92751E-03 Markov E=    -414.3282980     t=   864001.4
Qu     216245 E=     -399.6750041727 steps=  651 RMS= 0.98367E-03 Markov E=    -414.3282816     t=   864003.6
Qu     216246 E=     -413.7106238110 steps=  490 RMS= 0.80351E-03 Markov E=    -414.3282816     t=   864005.0
Qu     216247 E=     -416.0450566007 steps=  317 RMS= 0.95152E-03 Markov E=    -413.7106238     t=   864005.9
Qu     216248 E=     -409.4621170054 steps=  358 RMS= 0.91747E-03 Markov E=    -416.0450566     t=   864006.8
Qu     216249 E=     -406.7529881558 steps=  861 RMS= 0.96955E-03 Markov E=    -416.0450566     t=   864009.9
Qu     216250 E=     -416.0450664504 steps=  483 RMS= 0.96575E-03 Markov E=    -416.0450566     t=   864011.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     216251 E=     -415.3858979076 steps=  404 RMS= 0.84868E-03 Markov E=    -416.0450665     t=   864012.5
Qu     216252 E=     -408.0786330134 steps=  544 RMS= 0.93381E-03 Markov E=    -416.0450665     t=   864014.2
Qu     216253 E=     -414.3282916547 steps=  593 RMS= 0.98551E-03 Markov E=    -416.0450665     t=   864016.1
Qu     216254 E=     -414.3282744407 steps=  370 RMS= 0.95018E-03 Markov E=    -414.3282917     t=   864017.1
Qu     216255 E=     -403.9067292195 steps=  497 RMS= 0.85713E-03 Markov E=    -414.3282744     t=   864018.6
Qu     216256 E=   148436.2464782677 steps= 4943 RMS= 0.87159E-03 Markov E=    -414.3282744     t=   864039.8
Qu     216257 E=     -412.3095512283 steps=  441 RMS= 0.96485E-03 Markov E=    -414.3282744     t=   864041.0
Qu     216258 E=     -412.6234245853 steps=  428 RMS= 0.91047E-03 Markov E=    -414.3282744     t=   864042.2
Qu     216259 E=     -414.3282940756 steps=  377 RMS= 0.65121E-03 Markov E=    -414.3282744     t=   864043.3
Qu     216260 E=     -406.0597366602 steps=  594 RMS= 0.74750E-03 Markov E=    -414.3282941     t=   864045.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216261  did not converge
Qu     216261 E=  1032256.7875485710 steps= 9106 RMS= 0.21392E-01 Markov E=    -414.3282941     t=   864086.6
Qu     216262 E=     -414.9343824507 steps=  351 RMS= 0.99002E-03 Markov E=    -414.3282941     t=   864087.6
Qu     216263 E=     -397.8144324007 steps=  608 RMS= 0.78715E-03 Markov E=    -414.9343825     t=   864089.5
Qu     216264 E=     -408.9556843690 steps=  508 RMS= 0.89733E-03 Markov E=    -414.9343825     t=   864091.1
Qu     216265 E=     -412.1517010792 steps=  419 RMS= 0.70725E-03 Markov E=    -414.9343825     t=   864092.3
Qu     216266 E=     -414.3282956541 steps=  472 RMS= 0.95906E-03 Markov E=    -414.9343825     t=   864093.6
Qu     216267 E=     -414.3283004789 steps=  807 RMS= 0.90276E-03 Markov E=    -414.9343825     t=   864096.5
Qu     216268 E=     -414.6387013969 steps=  356 RMS= 0.73553E-03 Markov E=    -414.3283005     t=   864097.4
Qu     216269 E=     -412.6234248140 steps=  480 RMS= 0.95992E-03 Markov E=    -414.6387014     t=   864098.9
Qu     216270 E=     -413.7105940052 steps=  437 RMS= 0.99030E-03 Markov E=    -414.6387014     t=   864100.1
Qu     216271 E=     -413.7105721716 steps=  320 RMS= 0.87806E-03 Markov E=    -413.7105940     t=   864100.9
Qu     216272 E=     -418.0757159810 steps=  344 RMS= 0.95685E-03 Markov E=    -413.7105722     t=   864101.8
Qu     216273 E=     -409.7484048256 steps=  416 RMS= 0.94906E-03 Markov E=    -418.0757160     t=   864102.9
Qu     216274 E=     2094.1261965840 steps=  593 RMS= 0.75185E-03 Markov E=    -418.0757160     t=   864104.8
Qu     216275 E=     -415.3244163566 steps=  398 RMS= 0.97489E-03 Markov E=    -418.0757160     t=   864105.9
Qu     216276 E=     3313.9898687370 steps=  811 RMS= 0.93933E-03 Markov E=    -418.0757160     t=   864108.8
Qu     216277 E=     -394.6876952387 steps=  491 RMS= 0.69945E-03 Markov E=    -418.0757160     t=   864110.2
Qu     216278 E=     -418.0729825964 steps=  432 RMS= 0.96768E-03 Markov E=    -418.0757160     t=   864111.4
Qu     216279 E=     -411.9323757624 steps=  717 RMS= 0.91594E-03 Markov E=    -418.0729826     t=   864113.8
Qu     216280 E=     -418.0757197905 steps=  295 RMS= 0.89208E-03 Markov E=    -418.0729826     t=   864114.6
Qu     216281 E=     -401.5770314666 steps=  675 RMS= 0.94139E-03 Markov E=    -418.0757198     t=   864116.8
Qu     216282 E=     -398.9677058186 steps=  436 RMS= 0.79202E-03 Markov E=    -418.0757198     t=   864118.1
Qu     216283 E=     -415.3243926057 steps=  395 RMS= 0.87725E-03 Markov E=    -418.0757198     t=   864119.1
Qu     216284 E=     -418.0757208447 steps=  388 RMS= 0.96902E-03 Markov E=    -418.0757198     t=   864120.2
Qu     216285 E=     -411.1386930466 steps=  353 RMS= 0.84499E-03 Markov E=    -418.0757208     t=   864121.1
Qu     216286 E=     -416.3284476722 steps=  713 RMS= 0.96344E-03 Markov E=    -418.0757208     t=   864123.6
Qu     216287 E=     -410.4826006829 steps=  530 RMS= 0.70304E-03 Markov E=    -416.3284477     t=   864125.2
Qu     216288 E=     -398.5280330982 steps=  496 RMS= 0.92847E-03 Markov E=    -416.3284477     t=   864126.7
Qu     216289 E=     -415.3244043291 steps=  503 RMS= 0.92081E-03 Markov E=    -416.3284477     t=   864128.2
Qu     216290 E=     -408.2505838202 steps=  503 RMS= 0.83245E-03 Markov E=    -416.3284477     t=   864129.8
Qu     216291 E=     -398.5386476451 steps=  665 RMS= 0.88853E-03 Markov E=    -416.3284477     t=   864131.9
Qu     216292 E=     -408.2505723945 steps=  523 RMS= 0.97059E-03 Markov E=    -416.3284477     t=   864133.5
Qu     216293 E=     -410.3827426752 steps=  567 RMS= 0.94382E-03 Markov E=    -416.3284477     t=   864135.3
Qu     216294 E=     -416.0936454505 steps=  422 RMS= 0.95656E-03 Markov E=    -416.3284477     t=   864136.5
Qu     216295 E=     -416.0936251589 steps=  362 RMS= 0.98242E-03 Markov E=    -416.0936455     t=   864137.5
Qu     216296 E=     2076.4175379070 steps=  457 RMS= 0.90524E-03 Markov E=    -416.0936252     t=   864138.8
Qu     216297 E=     -416.0936228788 steps=  326 RMS= 0.96811E-03 Markov E=    -416.0936252     t=   864139.6
Qu     216298 E=     -398.2373726654 steps=  635 RMS= 0.99313E-03 Markov E=    -416.0936229     t=   864141.7
Qu     216299 E=     -412.4218365917 steps=  437 RMS= 0.81440E-03 Markov E=    -416.0936229     t=   864142.9
Qu     216300 E=     -406.4359049098 steps=  873 RMS= 0.96811E-03 Markov E=    -416.0936229     t=   864145.9
newres> Moving current best minimum to position      5 in the AVOID list E=    -425.0140375    
newres> Energy has not improved since step   211299 - perturbing
newres> Reseeding via a short high temperature MD run
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     216301 E=     -404.7676076540 steps=  985 RMS= 0.50045E-03 Markov E=    -410.6327297     t=   864151.5
Qu     216302 E=     -402.0030986595 steps=  647 RMS= 0.70697E-03 Markov E=    -410.6327297     t=   864153.6
Qu     216303 E=     -401.8958902209 steps=  596 RMS= 0.82515E-03 Markov E=    -410.6327297     t=   864155.5
WARNING - Quench  216304  did not converge
Qu     216304 E=  1120818.3783993120 steps=10000 RMS= 0.42608     Markov E=    -410.6327297     t=   864198.4
Qu     216305 E=     -407.8655886184 steps=  552 RMS= 0.92424E-03 Markov E=    -410.6327297     t=   864200.2
Qu     216306 E=     -408.0240844294 steps=  468 RMS= 0.82550E-03 Markov E=    -410.6327297     t=   864201.6
Qu     216307 E=     -406.4454340085 steps=  497 RMS= 0.99887E-03 Markov E=    -410.6327297     t=   864203.1
Qu     216308 E=     -395.2332437646 steps=  602 RMS= 0.86490E-03 Markov E=    -410.6327297     t=   864205.0
Qu     216309 E=     -402.0665023351 steps=  647 RMS= 0.98237E-03 Markov E=    -410.6327297     t=   864207.1
Qu     216310 E=     -376.6327779439 steps=  778 RMS= 0.89625E-03 Markov E=    -410.6327297     t=   864209.8
Qu     216311 E=     -396.6132468646 steps=  506 RMS= 0.89149E-03 Markov E=    -410.6327297     t=   864211.3
Qu     216312 E=     -408.0240781913 steps=  408 RMS= 0.88629E-03 Markov E=    -410.6327297     t=   864212.5
Qu     216313 E=     -410.6327358117 steps=  431 RMS= 0.82180E-03 Markov E=    -408.0240782     t=   864213.7
Qu     216314 E=     -403.7493669054 steps=  656 RMS= 0.91403E-03 Markov E=    -410.6327358     t=   864215.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216315  did not converge
Qu     216315 E=   555895.1111748988 steps= 6716 RMS= 0.37523E-02 Markov E=    -410.6327358     t=   864245.7
Qu     216316 E=     -392.8420971431 steps=  411 RMS= 0.83896E-03 Markov E=    -410.6327358     t=   864246.9
Qu     216317 E=     -411.2271347350 steps=  423 RMS= 0.89636E-03 Markov E=    -410.6327358     t=   864248.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216318  did not converge
Qu     216318 E=   413661.4575877727 steps= 6066 RMS= 0.12309E-01 Markov E=    -411.2271347     t=   864275.1
Qu     216319 E=     -403.7970393573 steps=  729 RMS= 0.95777E-03 Markov E=    -411.2271347     t=   864277.6
Qu     216320 E=     -406.8028405797 steps=  644 RMS= 0.95525E-03 Markov E=    -411.2271347     t=   864279.7
Qu     216321 E=     -406.2484925498 steps=  407 RMS= 0.78937E-03 Markov E=    -411.2271347     t=   864280.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216322  did not converge
Qu     216322 E=     -383.8701901615 steps=  992 RMS= 0.10897E-02 Markov E=    -411.2271347     t=   864284.5
Qu     216323 E=     -398.0622652328 steps=  861 RMS= 0.72394E-03 Markov E=    -411.2271347     t=   864287.6
Qu     216324 E=     2093.6354940301 steps=  701 RMS= 0.94699E-03 Markov E=    -411.2271347     t=   864289.9
Qu     216325 E=     -411.2271423610 steps=  430 RMS= 0.78957E-03 Markov E=    -411.2271347     t=   864291.2
Qu     216326 E=     -411.2584947456 steps=  400 RMS= 0.97224E-03 Markov E=    -411.2271424     t=   864292.3
Qu     216327 E=     -408.4152344392 steps=  381 RMS= 0.93834E-03 Markov E=    -411.2584947     t=   864293.3
Qu     216328 E=     -407.5626844063 steps=  605 RMS= 0.83756E-03 Markov E=    -411.2584947     t=   864295.2
Qu     216329 E=     -389.9833050706 steps=  598 RMS= 0.87079E-03 Markov E=    -411.2584947     t=   864297.1
Qu     216330 E=     -408.5950355796 steps=  655 RMS= 0.92034E-03 Markov E=    -411.2584947     t=   864299.3
Qu     216331 E=     -406.8076436850 steps=  545 RMS= 0.91629E-03 Markov E=    -411.2584947     t=   864301.0
Qu     216332 E=     -405.2360219224 steps=  497 RMS= 0.92975E-03 Markov E=    -411.2584947     t=   864302.4
Qu     216333 E=     -392.5539166898 steps=  660 RMS= 0.98999E-03 Markov E=    -411.2584947     t=   864304.6
Qu     216334 E=     -405.7166898182 steps=  770 RMS= 0.73802E-03 Markov E=    -411.2584947     t=   864307.3
Qu     216335 E=     -411.2271418415 steps=  409 RMS= 0.90392E-03 Markov E=    -411.2584947     t=   864308.4
Qu     216336 E=     -407.7714703120 steps=  642 RMS= 0.69303E-03 Markov E=    -411.2271418     t=   864310.5
Qu     216337 E=     -395.3757535804 steps=  611 RMS= 0.75783E-03 Markov E=    -411.2271418     t=   864312.5
Qu     216338 E=     -408.0935116245 steps=  390 RMS= 0.92175E-03 Markov E=    -411.2271418     t=   864313.6
Qu     216339 E=     -407.7708431130 steps=  544 RMS= 0.98178E-03 Markov E=    -411.2271418     t=   864315.3
Qu     216340 E=     -403.4548301462 steps=  700 RMS= 0.60360E-03 Markov E=    -411.2271418     t=   864317.6
Qu     216341 E=     -407.3582739469 steps=  496 RMS= 0.89360E-03 Markov E=    -411.2271418     t=   864319.1
Qu     216342 E=     -410.6327501496 steps=  731 RMS= 0.76658E-03 Markov E=    -411.2271418     t=   864321.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216343  did not converge
Qu     216343 E=  1064387.9810807490 steps= 5752 RMS= 0.18350E-01 Markov E=    -411.2271418     t=   864347.8
Qu     216344 E=     -394.0620360210 steps=  384 RMS= 0.94241E-03 Markov E=    -411.2271418     t=   864348.8
Qu     216345 E=     -400.4617362067 steps=  826 RMS= 0.93816E-03 Markov E=    -411.2271418     t=   864351.7
Qu     216346 E=     -406.4896711223 steps=  442 RMS= 0.95345E-03 Markov E=    -411.2271418     t=   864353.0
Qu     216347 E=     -411.2271216831 steps=  334 RMS= 0.95886E-03 Markov E=    -411.2271418     t=   864353.8
Qu     216348 E=     -397.9057680657 steps=  457 RMS= 0.99200E-03 Markov E=    -411.2271217     t=   864355.1
Qu     216349 E=     -407.7714691848 steps=  519 RMS= 0.97473E-03 Markov E=    -411.2271217     t=   864356.7
Qu     216350 E=     -407.2349024675 steps=  460 RMS= 0.69227E-03 Markov E=    -411.2271217     t=   864358.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     216351 E=     -407.2348610675 steps=  416 RMS= 0.78340E-03 Markov E=    -411.2271217     t=   864359.1
Qu     216352 E=     -407.5401898225 steps=  575 RMS= 0.82524E-03 Markov E=    -411.2271217     t=   864361.0
Qu     216353 E=     -405.2595143737 steps=  522 RMS= 0.96026E-03 Markov E=    -411.2271217     t=   864362.5
Qu     216354 E=     -406.8076194951 steps=  642 RMS= 0.93373E-03 Markov E=    -411.2271217     t=   864364.6
Qu     216355 E=     -410.6327458631 steps=  572 RMS= 0.64437E-03 Markov E=    -411.2271217     t=   864366.4
Qu     216356 E=     -395.4928619672 steps=  604 RMS= 0.78984E-03 Markov E=    -410.6327459     t=   864368.4
Qu     216357 E=     -407.6668658070 steps=  650 RMS= 0.87486E-03 Markov E=    -410.6327459     t=   864370.5
Qu     216358 E=     -401.0681568521 steps=  413 RMS= 0.98592E-03 Markov E=    -410.6327459     t=   864371.6
Qu     216359 E=     -407.8655913577 steps=  468 RMS= 0.95466E-03 Markov E=    -410.6327459     t=   864373.0
Qu     216360 E=     -411.2222362556 steps=  479 RMS= 0.96561E-03 Markov E=    -410.6327459     t=   864374.4
Qu     216361 E=     -411.2222106951 steps=  319 RMS= 0.89965E-03 Markov E=    -411.2222363     t=   864375.2
Qu     216362 E=     -391.8585447013 steps=  579 RMS= 0.87502E-03 Markov E=    -411.2222107     t=   864377.0
Qu     216363 E=     -408.6032364952 steps=  500 RMS= 0.96745E-03 Markov E=    -411.2222107     t=   864378.5
Qu     216364 E=     -402.5621524399 steps=  468 RMS= 0.91610E-03 Markov E=    -411.2222107     t=   864379.8
Qu     216365 E=     -409.4436748630 steps=  430 RMS= 0.79299E-03 Markov E=    -411.2222107     t=   864381.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216366  did not converge
Qu     216366 E=  1010497.5593786290 steps= 9339 RMS= 0.78968E-01 Markov E=    -411.2222107     t=   864423.3
Qu     216367 E=     -389.9894322661 steps=  535 RMS= 0.96510E-03 Markov E=    -411.2222107     t=   864425.0
Qu     216368 E=     -406.1266071682 steps=  713 RMS= 0.95194E-03 Markov E=    -411.2222107     t=   864427.4
Qu     216369 E=     -405.4066364165 steps=  525 RMS= 0.84736E-03 Markov E=    -411.2222107     t=   864429.0
Qu     216370 E=     -403.2540483076 steps=  418 RMS= 0.98151E-03 Markov E=    -405.4066364     t=   864430.2
Qu     216371 E=     2074.5644967010 steps=  570 RMS= 0.67436E-03 Markov E=    -405.4066364     t=   864431.9
Qu     216372 E=     -406.2477914175 steps=  474 RMS= 0.77021E-03 Markov E=    -405.4066364     t=   864433.4
Qu     216373 E=     -406.4377983641 steps=  456 RMS= 0.95151E-03 Markov E=    -406.2477914     t=   864434.6
Qu     216374 E=     -406.4377877376 steps=  434 RMS= 0.82824E-03 Markov E=    -406.4377984     t=   864435.9
Qu     216375 E=     -399.6107479105 steps=  418 RMS= 0.95533E-03 Markov E=    -406.4377877     t=   864437.0
Qu     216376 E=     -405.5931998775 steps=  421 RMS= 0.99106E-03 Markov E=    -406.4377877     t=   864438.2
Qu     216377 E=     -400.8995068962 steps=  508 RMS= 0.73599E-03 Markov E=    -405.5931999     t=   864439.7
Qu     216378 E=     3278.9886676117 steps=  904 RMS= 0.65096E-03 Markov E=    -405.5931999     t=   864442.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216379  did not converge
Qu     216379 E=  1244853.6228887500 steps= 6133 RMS= 0.66405E-01 Markov E=    -405.5931999     t=   864470.5
Qu     216380 E=     -400.1101886335 steps=  559 RMS= 0.89141E-03 Markov E=    -405.5931999     t=   864472.2
Qu     216381 E=     -405.5920486014 steps=  505 RMS= 0.90488E-03 Markov E=    -405.5931999     t=   864473.7
Qu     216382 E=     -405.2595137384 steps=  416 RMS= 0.98570E-03 Markov E=    -405.5920486     t=   864474.9
Qu     216383 E=     -405.3347601450 steps=  441 RMS= 0.94662E-03 Markov E=    -405.2595137     t=   864476.1
Qu     216384 E=     -405.1552628403 steps=  510 RMS= 0.72401E-03 Markov E=    -405.3347601     t=   864477.6
Qu     216385 E=     -406.4769404819 steps=  466 RMS= 0.92625E-03 Markov E=    -405.1552628     t=   864479.0
Qu     216386 E=     -403.9671355725 steps=  474 RMS= 0.93448E-03 Markov E=    -406.4769405     t=   864480.4
Qu     216387 E=     -406.7483259599 steps=  362 RMS= 0.98771E-03 Markov E=    -406.4769405     t=   864481.3
Qu     216388 E=     -406.7483016894 steps=  356 RMS= 0.98743E-03 Markov E=    -406.7483260     t=   864482.3
Qu     216389 E=     -406.7483452534 steps=  656 RMS= 0.98947E-03 Markov E=    -406.7483017     t=   864484.5
Qu     216390 E=     -405.5803517652 steps=  508 RMS= 0.99279E-03 Markov E=    -406.7483453     t=   864486.0
Qu     216391 E=     -406.7557542426 steps=  481 RMS= 0.87241E-03 Markov E=    -406.7483453     t=   864487.4
Qu     216392 E=     -405.2289216630 steps=  446 RMS= 0.99077E-03 Markov E=    -406.7557542     t=   864488.7
Qu     216393 E=     -398.8668167505 steps=  407 RMS= 0.92676E-03 Markov E=    -406.7557542     t=   864489.8
Qu     216394 E=     -406.8484266488 steps=  419 RMS= 0.79208E-03 Markov E=    -406.7557542     t=   864491.0
Qu     216395 E=     -406.2799592945 steps=  426 RMS= 0.97012E-03 Markov E=    -406.8484266     t=   864492.2
Qu     216396 E=     -406.2816521627 steps=  600 RMS= 0.96134E-03 Markov E=    -406.8484266     t=   864494.1
Qu     216397 E=     -406.2800064289 steps=  403 RMS= 0.99013E-03 Markov E=    -406.2816522     t=   864495.2
Qu     216398 E=     -402.9179580624 steps=  528 RMS= 0.90735E-03 Markov E=    -406.2800064     t=   864496.9
Qu     216399 E=     -404.0033292138 steps=  423 RMS= 0.99209E-03 Markov E=    -406.2800064     t=   864498.1
Qu     216400 E=     -406.2800061685 steps=  573 RMS= 0.89517E-03 Markov E=    -406.2800064     t=   864499.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     216401 E=     -397.2017366262 steps=  828 RMS= 0.83369E-03 Markov E=    -406.2800062     t=   864502.8
Qu     216402 E=     -380.8965055789 steps=  932 RMS= 0.61566E-03 Markov E=    -406.2800062     t=   864506.2
Qu     216403 E=     -406.2861194899 steps=  519 RMS= 0.96836E-03 Markov E=    -406.2800062     t=   864507.8
Qu     216404 E=     -410.6327288463 steps=  641 RMS= 0.86784E-03 Markov E=    -406.2861195     t=   864509.9
Qu     216405 E=     -399.2412573602 steps=  682 RMS= 0.90842E-03 Markov E=    -410.6327288     t=   864512.2
Qu     216406 E=     -410.6327202522 steps=  348 RMS= 0.82562E-03 Markov E=    -410.6327288     t=   864513.1
Qu     216407 E=     -406.7483477011 steps=  698 RMS= 0.60815E-03 Markov E=    -410.6327203     t=   864515.5
Qu     216408 E=     -410.6327360962 steps=  606 RMS= 0.97651E-03 Markov E=    -410.6327203     t=   864517.5
Qu     216409 E=     -405.7878971381 steps=  456 RMS= 0.96898E-03 Markov E=    -410.6327361     t=   864518.8
Qu     216410 E=     -371.1237065750 steps=  824 RMS= 0.92171E-03 Markov E=    -410.6327361     t=   864521.6
Qu     216411 E=     -401.8851137377 steps=  539 RMS= 0.84875E-03 Markov E=    -410.6327361     t=   864523.3
Qu     216412 E=     -408.1983322273 steps=  906 RMS= 0.73895E-03 Markov E=    -410.6327361     t=   864526.7
WARNING - Quench  216413  did not converge
Qu     216413 E=   972341.4750958502 steps=10000 RMS=  5.4257     Markov E=    -410.6327361     t=   864571.4
Qu     216414 E=     -409.2215555518 steps=  348 RMS= 0.79245E-03 Markov E=    -410.6327361     t=   864572.3
Qu     216415 E=     -409.2215590448 steps=  394 RMS= 0.84709E-03 Markov E=    -409.2215556     t=   864573.3
Qu     216416 E=     -409.2215059869 steps=  454 RMS= 0.80927E-03 Markov E=    -409.2215590     t=   864574.6
Qu     216417 E=     -409.2215492616 steps=  362 RMS= 0.87167E-03 Markov E=    -409.2215060     t=   864575.6
Qu     216418 E=     -408.3187075251 steps=  462 RMS= 0.91628E-03 Markov E=    -409.2215493     t=   864576.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216419  did not converge
Qu     216419 E=   558252.3780249943 steps= 6803 RMS= 0.50416E-02 Markov E=    -408.3187075     t=   864607.6
WARNING - Quench  216420  did not converge
Qu     216420 E=   972346.5306202759 steps=10000 RMS=  9.0615     Markov E=    -408.3187075     t=   864651.9
Qu     216421 E=     -404.0001437935 steps=  571 RMS= 0.95396E-03 Markov E=    -408.3187075     t=   864653.7
Qu     216422 E=     -405.8902962346 steps=  757 RMS= 0.60223E-03 Markov E=    -408.3187075     t=   864656.3
Qu     216423 E=     -399.4773855822 steps=  521 RMS= 0.88861E-03 Markov E=    -408.3187075     t=   864657.9
Qu     216424 E=     -399.0518648911 steps= 1116 RMS= 0.99075E-03 Markov E=    -408.3187075     t=   864662.0
Qu     216425 E=     -404.5884479788 steps=  707 RMS= 0.95682E-03 Markov E=    -408.3187075     t=   864664.4
Qu     216426 E=     -403.8551058902 steps=  832 RMS= 0.85341E-03 Markov E=    -408.3187075     t=   864667.3
Qu     216427 E=     -408.3186993756 steps=  411 RMS= 0.98684E-03 Markov E=    -408.3187075     t=   864668.4
Qu     216428 E=     -395.3443691111 steps=  536 RMS= 0.83130E-03 Markov E=    -408.3186994     t=   864670.1
Qu     216429 E=     -408.3186773013 steps=  425 RMS= 0.98787E-03 Markov E=    -408.3186994     t=   864671.2
Qu     216430 E=     -404.5884179645 steps=  861 RMS= 0.74816E-03 Markov E=    -408.3186773     t=   864674.3
WARNING - Quench  216431  did not converge
Qu     216431 E=   401504.8296792266 steps=10000 RMS=  1.8431     Markov E=    -408.3186773     t=   864718.9
Qu     216432 E=     -393.5044622156 steps=  561 RMS= 0.89992E-03 Markov E=    -408.3186773     t=   864720.6
WARNING - Quench  216433  did not converge
Qu     216433 E=   941782.8660146295 steps=10000 RMS= 0.95297     Markov E=    -408.3186773     t=   864764.0
Qu     216434 E=     -408.3186989048 steps=  392 RMS= 0.92177E-03 Markov E=    -408.3186773     t=   864765.1
Qu     216435 E=     -398.6564065805 steps=  697 RMS= 0.95701E-03 Markov E=    -408.3186989     t=   864767.4
Qu     216436 E=     -410.0855190777 steps=  403 RMS= 0.92107E-03 Markov E=    -408.3186989     t=   864768.5
Qu     216437 E=     -402.1877246732 steps=  955 RMS= 0.90913E-03 Markov E=    -410.0855191     t=   864772.0
Qu     216438 E=     -390.7446967750 steps=  732 RMS= 0.71461E-03 Markov E=    -410.0855191     t=   864774.4
Qu     216439 E=     -409.5714040422 steps=  446 RMS= 0.93673E-03 Markov E=    -410.0855191     t=   864775.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216440  did not converge
Qu     216440 E=   419752.3782738130 steps= 4126 RMS= 0.16832E-02 Markov E=    -409.5714040     t=   864793.8
Qu     216441 E=     -402.7861279470 steps=  697 RMS= 0.80754E-03 Markov E=    -409.5714040     t=   864796.0
Qu     216442 E=     -386.8622076048 steps=  769 RMS= 0.74686E-03 Markov E=    -409.5714040     t=   864798.7
Qu     216443 E=     -409.1483963436 steps=  390 RMS= 0.91670E-03 Markov E=    -409.5714040     t=   864799.8
WARNING - Quench  216444  did not converge
Qu     216444 E=  1027430.7164249510 steps=10000 RMS=  2.9565     Markov E=    -409.5714040     t=   864843.9
Qu     216445 E=     -407.7918313819 steps=  708 RMS= 0.92904E-03 Markov E=    -409.5714040     t=   864846.3
Qu     216446 E=     2093.9268929207 steps=  544 RMS= 0.83503E-03 Markov E=    -409.5714040     t=   864848.0
Qu     216447 E=     -405.1680460211 steps=  545 RMS= 0.98247E-03 Markov E=    -409.5714040     t=   864849.7
Qu     216448 E=     -405.1679709998 steps=  470 RMS= 0.93921E-03 Markov E=    -409.5714040     t=   864851.0
Qu     216449 E=     -396.5017781542 steps=  448 RMS= 0.90461E-03 Markov E=    -409.5714040     t=   864852.3
Qu     216450 E=     -392.5912895200 steps=  599 RMS= 0.89587E-03 Markov E=    -409.5714040     t=   864854.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     216451 E=     -403.9055868942 steps=  903 RMS= 0.54049E-03 Markov E=    -409.5714040     t=   864857.4
Qu     216452 E=     -409.6341982182 steps=  424 RMS= 0.93605E-03 Markov E=    -409.5714040     t=   864858.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216453  did not converge
Qu     216453 E=   415135.0833764070 steps= 8420 RMS= 0.36970E-02 Markov E=    -409.6341982     t=   864896.6
Qu     216454 E=     -405.1678166145 steps=  817 RMS= 0.71791E-03 Markov E=    -409.6341982     t=   864899.4
Qu     216455 E=     -409.6341710585 steps=  372 RMS= 0.93500E-03 Markov E=    -409.6341982     t=   864900.4
Qu     216456 E=     -409.6341985924 steps=  362 RMS= 0.85731E-03 Markov E=    -409.6341711     t=   864901.3
Qu     216457 E=     3265.0921465557 steps=  569 RMS= 0.96170E-03 Markov E=    -409.6341986     t=   864903.1
Qu     216458 E=     -409.1483905865 steps=  443 RMS= 0.97582E-03 Markov E=    -409.6341986     t=   864904.4
Qu     216459 E=     -400.9259805547 steps=  378 RMS= 0.84203E-03 Markov E=    -409.6341986     t=   864905.4
Qu     216460 E=     -396.5017997269 steps=  531 RMS= 0.91021E-03 Markov E=    -409.6341986     t=   864907.0
Qu     216461 E=     -409.1484190898 steps=  459 RMS= 0.91349E-03 Markov E=    -409.6341986     t=   864908.3
Qu     216462 E=     3302.0293484029 steps=  574 RMS= 0.87767E-03 Markov E=    -409.1484191     t=   864910.1
Qu     216463 E=     -407.3412139491 steps=  394 RMS= 0.94163E-03 Markov E=    -409.1484191     t=   864911.2
Qu     216464 E=     -412.7342127248 steps=  513 RMS= 0.99993E-03 Markov E=    -407.3412139     t=   864912.7
Qu     216465 E=     -413.7357752718 steps=  687 RMS= 0.94652E-03 Markov E=    -412.7342127     t=   864915.1
Qu     216466 E=     -391.0981509465 steps= 1244 RMS= 0.87046E-03 Markov E=    -413.7357753     t=   864919.6
Qu     216467 E=     -413.7357988912 steps=  389 RMS= 0.99752E-03 Markov E=    -413.7357753     t=   864920.7
Qu     216468 E=     -407.4911359477 steps=  447 RMS= 0.96635E-03 Markov E=    -413.7357989     t=   864921.9
Qu     216469 E=     -400.3132081880 steps=  674 RMS= 0.96238E-03 Markov E=    -407.4911359     t=   864924.2
Qu     216470 E=     -397.7463652901 steps=  579 RMS= 0.85276E-03 Markov E=    -407.4911359     t=   864926.1
Qu     216471 E=     -402.5888104788 steps=  675 RMS= 0.91279E-03 Markov E=    -407.4911359     t=   864928.2
Qu     216472 E=     -395.2223854275 steps=  766 RMS= 0.75401E-03 Markov E=    -407.4911359     t=   864930.9
Qu     216473 E=     -387.0673294907 steps=  605 RMS= 0.92828E-03 Markov E=    -407.4911359     t=   864932.8
Qu     216474 E=     -399.7509852640 steps=  912 RMS= 0.88111E-03 Markov E=    -407.4911359     t=   864936.0
Qu     216475 E=     -396.9726700716 steps=  721 RMS= 0.90597E-03 Markov E=    -407.4911359     t=   864938.4
Qu     216476 E=     2094.2646735302 steps=  945 RMS= 0.87778E-03 Markov E=    -407.4911359     t=   864941.7
Qu     216477 E=     -407.4911482352 steps=  670 RMS= 0.65776E-03 Markov E=    -407.4911359     t=   864943.9
Qu     216478 E=     -407.4911225738 steps=  384 RMS= 0.79323E-03 Markov E=    -407.4911482     t=   864944.9
Qu     216479 E=     -402.1846357999 steps=  511 RMS= 0.99432E-03 Markov E=    -407.4911226     t=   864946.5
Qu     216480 E=     -412.5061983908 steps=  479 RMS= 0.96542E-03 Markov E=    -407.4911226     t=   864947.9
Qu     216481 E=     -403.2983990703 steps=  506 RMS= 0.92312E-03 Markov E=    -412.5061984     t=   864949.4
Qu     216482 E=     -411.3266723613 steps=  483 RMS= 0.92124E-03 Markov E=    -412.5061984     t=   864950.8
Qu     216483 E=     -413.7358149198 steps=  491 RMS= 0.94918E-03 Markov E=    -412.5061984     t=   864952.2
Qu     216484 E=     -412.5494494292 steps=  398 RMS= 0.85818E-03 Markov E=    -413.7358149     t=   864953.3
Qu     216485 E=     -404.6825614576 steps=  488 RMS= 0.97378E-03 Markov E=    -413.7358149     t=   864954.8
Qu     216486 E=     -406.2081445912 steps=  497 RMS= 0.96243E-03 Markov E=    -413.7358149     t=   864956.3
Qu     216487 E=     -398.1509768611 steps=  683 RMS= 0.83270E-03 Markov E=    -413.7358149     t=   864958.5
Qu     216488 E=     -403.0113480627 steps=  679 RMS= 0.95452E-03 Markov E=    -413.7358149     t=   864960.8
Qu     216489 E=     -408.8433990400 steps=  639 RMS= 0.94963E-03 Markov E=    -413.7358149     t=   864962.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216490  did not converge
Qu     216490 E=   557942.2391553860 steps= 9174 RMS= 0.32265E-01 Markov E=    -413.7358149     t=   865003.4
Qu     216491 E=     -408.8405580539 steps=  836 RMS= 0.67730E-03 Markov E=    -413.7358149     t=   865006.4
Qu     216492 E=     -408.9163945359 steps=  457 RMS= 0.97570E-03 Markov E=    -413.7358149     t=   865007.7
Qu     216493 E=     -402.2147084167 steps=  679 RMS= 0.67120E-03 Markov E=    -413.7358149     t=   865010.0
Qu     216494 E=     -403.2201823688 steps=  602 RMS= 0.90642E-03 Markov E=    -413.7358149     t=   865011.9
Qu     216495 E=     -402.9640337824 steps=  794 RMS= 0.87145E-03 Markov E=    -413.7358149     t=   865014.6
Qu     216496 E=     -388.5738201145 steps= 1272 RMS= 0.80648E-03 Markov E=    -413.7358149     t=   865019.4
Qu     216497 E=     -398.0611169398 steps=  567 RMS= 0.83263E-03 Markov E=    -413.7358149     t=   865021.2
Qu     216498 E=     -413.7357372045 steps=  344 RMS= 0.88161E-03 Markov E=    -413.7358149     t=   865022.1
Qu     216499 E=     -402.7120539436 steps=  806 RMS= 0.95786E-03 Markov E=    -413.7357372     t=   865024.9
Qu     216500 E=     -408.8996682345 steps=  870 RMS= 0.82394E-03 Markov E=    -413.7357372     t=   865028.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     216501 E=     -395.7596765537 steps=  428 RMS= 0.90704E-03 Markov E=    -413.7357372     t=   865029.2
Qu     216502 E=     -413.7373610471 steps=  534 RMS= 0.96828E-03 Markov E=    -413.7357372     t=   865030.9
Qu     216503 E=     -407.7012052149 steps=  713 RMS= 0.76873E-03 Markov E=    -413.7373610     t=   865033.3
Qu     216504 E=     -411.4913429343 steps=  447 RMS= 0.71639E-03 Markov E=    -413.7373610     t=   865034.6
Qu     216505 E=     -393.3878429065 steps=  992 RMS= 0.96054E-03 Markov E=    -411.4913429     t=   865038.1
Qu     216506 E=     -403.3896533310 steps=  508 RMS= 0.77744E-03 Markov E=    -411.4913429     t=   865039.6
Qu     216507 E=     -413.6969263020 steps=  490 RMS= 0.94745E-03 Markov E=    -411.4913429     t=   865041.1
Qu     216508 E=     -407.4747807094 steps=  743 RMS= 0.99434E-03 Markov E=    -413.6969263     t=   865043.7
Qu     216509 E=     -404.5388315471 steps=  844 RMS= 0.87043E-03 Markov E=    -413.6969263     t=   865046.6
Qu     216510 E=     -403.5986411793 steps=  781 RMS= 0.80589E-03 Markov E=    -413.6969263     t=   865049.4
Qu     216511 E=     -402.9968452862 steps=  501 RMS= 0.75829E-03 Markov E=    -413.6969263     t=   865050.9
Qu     216512 E=     -413.6969021458 steps=  306 RMS= 0.93219E-03 Markov E=    -413.6969263     t=   865051.6
Qu     216513 E=     -407.0447912139 steps=  657 RMS= 0.78737E-03 Markov E=    -413.6969021     t=   865053.8
Qu     216514 E=     -413.6969362310 steps=  653 RMS= 0.94213E-03 Markov E=    -413.6969021     t=   865056.0
Qu     216515 E=     -413.6969544582 steps=  468 RMS= 0.94689E-03 Markov E=    -413.6969362     t=   865057.4
Qu     216516 E=     -396.7068773684 steps=  618 RMS= 0.99630E-03 Markov E=    -413.6969545     t=   865059.3
Qu     216517 E=     -404.6523170832 steps=  618 RMS= 0.98414E-03 Markov E=    -413.6969545     t=   865061.4
Qu     216518 E=     -404.1144996525 steps=  769 RMS= 0.80383E-03 Markov E=    -413.6969545     t=   865064.0
Qu     216519 E=     -405.8778470727 steps=  627 RMS= 0.64330E-03 Markov E=    -413.6969545     t=   865066.0
Qu     216520 E=     -408.5249500503 steps=  432 RMS= 0.95281E-03 Markov E=    -413.6969545     t=   865067.2
Qu     216521 E=     -404.1152611082 steps=  606 RMS= 0.95231E-03 Markov E=    -413.6969545     t=   865069.2
Qu     216522 E=     -413.6969427712 steps=  381 RMS= 0.78083E-03 Markov E=    -413.6969545     t=   865070.2
Qu     216523 E=     -404.6521600490 steps=  525 RMS= 0.99350E-03 Markov E=    -413.6969428     t=   865071.8
Qu     216524 E=     -390.9480357365 steps=  682 RMS= 0.83035E-03 Markov E=    -413.6969428     t=   865074.1
Qu     216525 E=     -411.6379516384 steps=  459 RMS= 0.70775E-03 Markov E=    -413.6969428     t=   865075.4
Qu     216526 E=     -390.1894624463 steps=  454 RMS= 0.81792E-03 Markov E=    -411.6379516     t=   865076.7
Qu     216527 E=     -400.6723352681 steps=  536 RMS= 0.95342E-03 Markov E=    -411.6379516     t=   865078.3
Qu     216528 E=     -402.4892162099 steps=  683 RMS= 0.90945E-03 Markov E=    -411.6379516     t=   865080.6
Qu     216529 E=     -411.6379207374 steps=  280 RMS= 0.95843E-03 Markov E=    -411.6379516     t=   865081.3
Qu     216530 E=     -411.6783154772 steps=  350 RMS= 0.85724E-03 Markov E=    -411.6379207     t=   865082.2
Qu     216531 E=     -406.4264635779 steps=  716 RMS= 0.99965E-03 Markov E=    -411.6783155     t=   865084.7
Qu     216532 E=     -411.6783206929 steps=  390 RMS= 0.96420E-03 Markov E=    -411.6783155     t=   865085.7
Qu     216533 E=     -405.7974122525 steps=  774 RMS= 0.79805E-03 Markov E=    -411.6783207     t=   865088.4
Qu     216534 E=     -403.9634946501 steps=  671 RMS= 0.88362E-03 Markov E=    -411.6783207     t=   865090.7
Qu     216535 E=     -407.5415410874 steps=  490 RMS= 0.87574E-03 Markov E=    -411.6783207     t=   865092.2
Qu     216536 E=     -403.6628149043 steps=  530 RMS= 0.98225E-03 Markov E=    -411.6783207     t=   865093.8
Qu     216537 E=     -400.6897035148 steps=  765 RMS= 0.82556E-03 Markov E=    -411.6783207     t=   865096.3
Qu     216538 E=     -411.6783509355 steps=  401 RMS= 0.84429E-03 Markov E=    -411.6783207     t=   865097.4
Qu     216539 E=     -408.0189068296 steps=  376 RMS= 0.83990E-03 Markov E=    -411.6783509     t=   865098.4
Qu     216540 E=     -413.3918493472 steps=  364 RMS= 0.92208E-03 Markov E=    -411.6783509     t=   865099.4
Qu     216541 E=     -402.3872150187 steps=  748 RMS= 0.76491E-03 Markov E=    -413.3918493     t=   865102.0
Qu     216542 E=     -407.9656277267 steps=  788 RMS= 0.68762E-03 Markov E=    -413.3918493     t=   865104.8
Qu     216543 E=     -406.4282764843 steps=  715 RMS= 0.95238E-03 Markov E=    -413.3918493     t=   865107.2
Qu     216544 E=     -413.3918538252 steps=  317 RMS= 0.94486E-03 Markov E=    -413.3918493     t=   865108.0
Qu     216545 E=     -413.3918601766 steps=  563 RMS= 0.99965E-03 Markov E=    -413.3918538     t=   865109.8
Qu     216546 E=     -405.1813575460 steps=  368 RMS= 0.79007E-03 Markov E=    -413.3918602     t=   865110.8
Qu     216547 E=     -408.2793800965 steps=  484 RMS= 0.91615E-03 Markov E=    -413.3918602     t=   865112.2
Qu     216548 E=     -401.9619907658 steps=  461 RMS= 0.89365E-03 Markov E=    -413.3918602     t=   865113.5
Qu     216549 E=     -413.3918626605 steps=  361 RMS= 0.95933E-03 Markov E=    -413.3918602     t=   865114.5
Qu     216550 E=     -383.9600209201 steps=  851 RMS= 0.88353E-03 Markov E=    -413.3918627     t=   865117.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     216551 E=     -396.7863358884 steps=  743 RMS= 0.54158E-03 Markov E=    -413.3918627     t=   865120.0
Qu     216552 E=     -408.2793540987 steps=  348 RMS= 0.92921E-03 Markov E=    -413.3918627     t=   865121.0
Qu     216553 E=     -409.1047052086 steps=  417 RMS= 0.83815E-03 Markov E=    -413.3918627     t=   865122.1
Qu     216554 E=     -407.7237189322 steps=  571 RMS= 0.88270E-03 Markov E=    -413.3918627     t=   865123.9
Qu     216555 E=     -402.5613959846 steps=  732 RMS= 0.87404E-03 Markov E=    -413.3918627     t=   865126.4
Qu     216556 E=     -405.9698985731 steps=  464 RMS= 0.86298E-03 Markov E=    -413.3918627     t=   865127.8
Qu     216557 E=     -409.0322037115 steps=  898 RMS= 0.92151E-03 Markov E=    -413.3918627     t=   865131.0
Qu     216558 E=     -413.5198340968 steps=  362 RMS= 0.94601E-03 Markov E=    -413.3918627     t=   865132.0
Qu     216559 E=     -409.0389278357 steps=  725 RMS= 0.97291E-03 Markov E=    -413.5198341     t=   865134.5
Qu     216560 E=     -406.2086215777 steps=  346 RMS= 0.91157E-03 Markov E=    -413.5198341     t=   865135.4
Qu     216561 E=     -398.7415762939 steps=  767 RMS= 0.66012E-03 Markov E=    -413.5198341     t=   865137.9
Qu     216562 E=     -396.4921513250 steps=  678 RMS= 0.87104E-03 Markov E=    -413.5198341     t=   865140.2
Qu     216563 E=     -405.9698924917 steps=  562 RMS= 0.84815E-03 Markov E=    -413.5198341     t=   865141.9
Qu     216564 E=     -406.8475976594 steps=  449 RMS= 0.88811E-03 Markov E=    -413.5198341     t=   865143.2
Qu     216565 E=     -413.5198502654 steps=  396 RMS= 0.97833E-03 Markov E=    -413.5198341     t=   865144.3
Qu     216566 E=     -404.2470514311 steps=  643 RMS= 0.98873E-03 Markov E=    -413.5198503     t=   865146.4
Qu     216567 E=     -413.5198364445 steps=  433 RMS= 0.96967E-03 Markov E=    -413.5198503     t=   865147.6
WARNING - Quench  216568  did not converge
Qu     216568 E=  1013182.1705948950 steps=10000 RMS= 0.45880     Markov E=    -413.5198364     t=   865192.2
Qu     216569 E=     -412.5070014633 steps=  375 RMS= 0.97663E-03 Markov E=    -413.5198364     t=   865193.2
Qu     216570 E=     -403.7796411178 steps=  420 RMS= 0.97705E-03 Markov E=    -413.5198364     t=   865194.4
Qu     216571 E=     -409.0386817980 steps=  723 RMS= 0.82242E-03 Markov E=    -413.5198364     t=   865196.9
Qu     216572 E=     -409.7506116518 steps=  481 RMS= 0.93647E-03 Markov E=    -413.5198364     t=   865198.3
Qu     216573 E=     -406.4407246670 steps=  910 RMS= 0.80458E-03 Markov E=    -413.5198364     t=   865201.5
Qu     216574 E=     -413.5198422413 steps=  378 RMS= 0.95153E-03 Markov E=    -413.5198364     t=   865202.5
Qu     216575 E=     2094.7050308567 steps=  766 RMS= 0.69958E-03 Markov E=    -413.5198422     t=   865205.1
Qu     216576 E=     -409.4651506279 steps=  414 RMS= 0.94758E-03 Markov E=    -413.5198422     t=   865206.3
Qu     216577 E=     -412.7875932173 steps=  439 RMS= 0.72880E-03 Markov E=    -413.5198422     t=   865207.5
Qu     216578 E=     -413.4702027677 steps=  382 RMS= 0.85822E-03 Markov E=    -413.5198422     t=   865208.6
Qu     216579 E=     -401.6213822023 steps=  694 RMS= 0.90108E-03 Markov E=    -413.4702028     t=   865210.9
Qu     216580 E=     -413.4701728328 steps=  315 RMS= 0.97832E-03 Markov E=    -413.4702028     t=   865211.7
Qu     216581 E=     -410.7072307015 steps=  520 RMS= 0.74992E-03 Markov E=    -413.4701728     t=   865213.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216582  did not converge
Qu     216582 E=   557940.3458413047 steps= 7694 RMS= 0.42157E-02 Markov E=    -413.4701728     t=   865246.8
Qu     216583 E=     -413.4701773561 steps=  288 RMS= 0.93102E-03 Markov E=    -413.4701728     t=   865247.5
Qu     216584 E=     -408.6401961232 steps=  396 RMS= 0.92118E-03 Markov E=    -413.4701774     t=   865248.6
Qu     216585 E=     -404.1710043676 steps=  810 RMS= 0.84602E-03 Markov E=    -408.6401961     t=   865251.4
Qu     216586 E=     -403.5540174976 steps=  733 RMS= 0.57242E-03 Markov E=    -408.6401961     t=   865253.9
Qu     216587 E=     -408.6401920972 steps=  306 RMS= 0.93547E-03 Markov E=    -408.6401961     t=   865254.7
Qu     216588 E=     -404.2274270272 steps=  728 RMS= 0.81641E-03 Markov E=    -408.6401921     t=   865257.2
Qu     216589 E=     -403.8804758820 steps=  455 RMS= 0.80045E-03 Markov E=    -408.6401921     t=   865258.5
Qu     216590 E=     -402.0329124887 steps=  851 RMS= 0.70947E-03 Markov E=    -408.6401921     t=   865261.5
Qu     216591 E=     -403.9635131606 steps=  708 RMS= 0.96608E-03 Markov E=    -408.6401921     t=   865264.0
Qu     216592 E=     -392.1694939479 steps=  712 RMS= 0.95815E-03 Markov E=    -403.9635132     t=   865266.3
Qu     216593 E=     -401.2465975725 steps=  752 RMS= 0.85224E-03 Markov E=    -403.9635132     t=   865268.9
Qu     216594 E=     -402.0321430117 steps=  498 RMS= 0.74596E-03 Markov E=    -403.9635132     t=   865270.3
Qu     216595 E=     -397.7602204735 steps= 1071 RMS= 0.75743E-03 Markov E=    -402.0321430     t=   865274.3
Qu     216596 E=     -402.0321243748 steps=  401 RMS= 0.88864E-03 Markov E=    -402.0321430     t=   865275.4
Qu     216597 E=     -402.0321391347 steps=  429 RMS= 0.93224E-03 Markov E=    -402.0321244     t=   865276.6
Qu     216598 E=     -408.6401942666 steps=  374 RMS= 0.87938E-03 Markov E=    -402.0321391     t=   865277.6
Qu     216599 E=     -408.6402183495 steps=  866 RMS= 0.91752E-03 Markov E=    -408.6401943     t=   865280.6
Qu     216600 E=     -393.7014061970 steps=  612 RMS= 0.78144E-03 Markov E=    -408.6402183     t=   865282.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     216601 E=     7858.2162452762 steps=  819 RMS= 0.86993E-03 Markov E=    -408.6402183     t=   865285.4
Qu     216602 E=     -403.9635323992 steps=  584 RMS= 0.73993E-03 Markov E=    -408.6402183     t=   865287.2
Qu     216603 E=     -403.9635461892 steps=  654 RMS= 0.57834E-03 Markov E=    -408.6402183     t=   865289.4
Qu     216604 E=     -389.1784924946 steps=  756 RMS= 0.95424E-03 Markov E=    -408.6402183     t=   865292.0
Qu     216605 E=     -408.6402098092 steps=  417 RMS= 0.99604E-03 Markov E=    -408.6402183     t=   865293.1
Qu     216606 E=     -403.9632106223 steps=  473 RMS= 0.96577E-03 Markov E=    -408.6402098     t=   865294.5
Qu     216607 E=     -403.9633141985 steps=  506 RMS= 0.93677E-03 Markov E=    -408.6402098     t=   865296.0
Qu     216608 E=     -408.6402199145 steps=  386 RMS= 0.88583E-03 Markov E=    -408.6402098     t=   865297.0
Qu     216609 E=     -392.8659169007 steps=  862 RMS= 0.76688E-03 Markov E=    -408.6402199     t=   865300.0
Qu     216610 E=     -408.8198489945 steps=  456 RMS= 0.89391E-03 Markov E=    -408.6402199     t=   865301.4
Qu     216611 E=     -412.0664727620 steps=  427 RMS= 0.84330E-03 Markov E=    -408.8198490     t=   865302.6
Qu     216612 E=     -400.1774523555 steps=  611 RMS= 0.90811E-03 Markov E=    -412.0664728     t=   865304.5
Qu     216613 E=     -412.0664476876 steps=  272 RMS= 0.97490E-03 Markov E=    -412.0664728     t=   865305.2
Qu     216614 E=     -412.0664732364 steps=  472 RMS= 0.95736E-03 Markov E=    -412.0664477     t=   865306.6
Qu     216615 E=     -413.4702057614 steps=  582 RMS= 0.90079E-03 Markov E=    -412.0664732     t=   865308.4
Qu     216616 E=     -389.3368253602 steps=  624 RMS= 0.65207E-03 Markov E=    -413.4702058     t=   865310.4
Qu     216617 E=     -413.4701959753 steps=  336 RMS= 0.86235E-03 Markov E=    -413.4702058     t=   865311.3
Qu     216618 E=     -393.9996597958 steps=  632 RMS= 0.87562E-03 Markov E=    -413.4701960     t=   865313.3
Qu     216619 E=     -403.9630117068 steps=  480 RMS= 0.90444E-03 Markov E=    -413.4701960     t=   865314.8
Qu     216620 E=     -412.5070057712 steps=  450 RMS= 0.97108E-03 Markov E=    -413.4701960     t=   865316.1
Qu     216621 E=     -403.9634748326 steps=  646 RMS= 0.99375E-03 Markov E=    -413.4701960     t=   865318.2
Qu     216622 E=     -403.9642873868 steps=  683 RMS= 0.95089E-03 Markov E=    -413.4701960     t=   865320.5
Qu     216623 E=     -403.9519512746 steps=  806 RMS= 0.80050E-03 Markov E=    -413.4701960     t=   865323.3
Qu     216624 E=     -408.6402265785 steps=  403 RMS= 0.89497E-03 Markov E=    -413.4701960     t=   865324.4
Qu     216625 E=     -395.6641103302 steps=  594 RMS= 0.87309E-03 Markov E=    -413.4701960     t=   865326.2
Qu     216626 E=     -413.4702019640 steps=  392 RMS= 0.99183E-03 Markov E=    -413.4701960     t=   865327.3
Qu     216627 E=     -399.6036785045 steps=  943 RMS= 0.78308E-03 Markov E=    -413.4702020     t=   865330.7
Qu     216628 E=     -408.6402029085 steps=  394 RMS= 0.95063E-03 Markov E=    -413.4702020     t=   865331.8
Qu     216629 E=     -403.9635354134 steps=  531 RMS= 0.92872E-03 Markov E=    -413.4702020     t=   865333.4
Qu     216630 E=     -412.0664582609 steps=  331 RMS= 0.94126E-03 Markov E=    -413.4702020     t=   865334.5
Qu     216631 E=     -406.8110178882 steps=  350 RMS= 0.85341E-03 Markov E=    -413.4702020     t=   865335.4
Qu     216632 E=     -389.3368659259 steps=  598 RMS= 0.82085E-03 Markov E=    -413.4702020     t=   865337.2
Qu     216633 E=     -413.4701380448 steps=  283 RMS= 0.91222E-03 Markov E=    -413.4702020     t=   865337.9
Qu     216634 E=     -391.6693551235 steps=  609 RMS= 0.95943E-03 Markov E=    -413.4701380     t=   865339.8
Qu     216635 E=     -407.9836096666 steps=  479 RMS= 0.91404E-03 Markov E=    -413.4701380     t=   865341.2
Qu     216636 E=     -411.1206844641 steps=  383 RMS= 0.85436E-03 Markov E=    -413.4701380     t=   865342.3
Qu     216637 E=     -413.5197078607 steps=  451 RMS= 0.87167E-03 Markov E=    -413.4701380     t=   865343.5
Qu     216638 E=     -413.5198254377 steps=  464 RMS= 0.89787E-03 Markov E=    -413.5197079     t=   865344.9
Qu     216639 E=     -406.6548367761 steps=  753 RMS= 0.96609E-03 Markov E=    -413.5198254     t=   865347.4
Qu     216640 E=     -391.5312421478 steps=  897 RMS= 0.55592E-03 Markov E=    -413.5198254     t=   865350.5
Qu     216641 E=     -402.1648113583 steps=  582 RMS= 0.98094E-03 Markov E=    -413.5198254     t=   865352.3
Qu     216642 E=     -391.5175640252 steps=  488 RMS= 0.81370E-03 Markov E=    -413.5198254     t=   865353.7
Qu     216643 E=     -409.0386879549 steps=  770 RMS= 0.84025E-03 Markov E=    -413.5198254     t=   865356.5
Qu     216644 E=     -413.5198344856 steps=  661 RMS= 0.90021E-03 Markov E=    -413.5198254     t=   865358.7
Qu     216645 E=     -408.4794590305 steps=  305 RMS= 0.76836E-03 Markov E=    -413.5198345     t=   865359.4
Qu     216646 E=     -406.6339228649 steps=  670 RMS= 0.91982E-03 Markov E=    -413.5198345     t=   865361.7
Qu     216647 E=     -409.0320523047 steps=  608 RMS= 0.89932E-03 Markov E=    -413.5198345     t=   865363.7
Qu     216648 E=     -402.2800744375 steps=  759 RMS= 0.85076E-03 Markov E=    -413.5198345     t=   865366.4
Qu     216649 E=     -413.5198499972 steps=  430 RMS= 0.92542E-03 Markov E=    -413.5198345     t=   865367.6
Qu     216650 E=     -395.0740297871 steps=  614 RMS= 0.94378E-03 Markov E=    -413.5198500     t=   865369.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     216651 E=     -413.5198241660 steps=  318 RMS= 0.97053E-03 Markov E=    -413.5198500     t=   865370.3
Qu     216652 E=     2102.3054711730 steps=  872 RMS= 0.96630E-03 Markov E=    -413.5198242     t=   865373.3
Qu     216653 E=     -408.4794269520 steps=  344 RMS= 0.98955E-03 Markov E=    -413.5198242     t=   865374.2
Qu     216654 E=     -412.1331796896 steps=  341 RMS= 0.98589E-03 Markov E=    -413.5198242     t=   865375.0
Qu     216655 E=     -406.4030921119 steps=  573 RMS= 0.99264E-03 Markov E=    -413.5198242     t=   865376.9
Qu     216656 E=     -407.6541996618 steps=  562 RMS= 0.98580E-03 Markov E=    -413.5198242     t=   865378.6
Qu     216657 E=     -406.8719809377 steps=  396 RMS= 0.77179E-03 Markov E=    -413.5198242     t=   865379.7
Qu     216658 E=     -402.7562259940 steps=  428 RMS= 0.97438E-03 Markov E=    -413.5198242     t=   865380.9
Qu     216659 E=     -404.5700624981 steps=  742 RMS= 0.65527E-03 Markov E=    -413.5198242     t=   865383.5
Qu     216660 E=     -406.5457860577 steps=  690 RMS= 0.89549E-03 Markov E=    -413.5198242     t=   865385.8
Qu     216661 E=     -393.1599527773 steps=  443 RMS= 0.76270E-03 Markov E=    -413.5198242     t=   865387.1
Qu     216662 E=     -401.2762454737 steps=  591 RMS= 0.99970E-03 Markov E=    -413.5198242     t=   865388.9
Qu     216663 E=     -413.5198338879 steps=  308 RMS= 0.93026E-03 Markov E=    -413.5198242     t=   865389.7
Qu     216664 E=     -400.6711320933 steps=  884 RMS= 0.85778E-03 Markov E=    -413.5198339     t=   865392.8
Qu     216665 E=     -409.0320625637 steps=  711 RMS= 0.97904E-03 Markov E=    -413.5198339     t=   865395.3
Qu     216666 E=     -409.0321917120 steps=  582 RMS= 0.94565E-03 Markov E=    -413.5198339     t=   865397.1
Qu     216667 E=     -413.5198361853 steps=  428 RMS= 0.93550E-03 Markov E=    -413.5198339     t=   865398.3
Qu     216668 E=     -409.7136467718 steps=  392 RMS= 0.94070E-03 Markov E=    -413.5198362     t=   865399.4
Qu     216669 E=     -409.9081876586 steps=  391 RMS= 0.96989E-03 Markov E=    -413.5198362     t=   865400.5
Qu     216670 E=     -413.5198377970 steps=  313 RMS= 0.93728E-03 Markov E=    -413.5198362     t=   865401.2
Qu     216671 E=     -409.0320508152 steps=  699 RMS= 0.92002E-03 Markov E=    -413.5198378     t=   865403.6
Qu     216672 E=     -403.2729210795 steps=  920 RMS= 0.98875E-03 Markov E=    -413.5198378     t=   865407.0
Qu     216673 E=     -413.5198384487 steps=  506 RMS= 0.81804E-03 Markov E=    -413.5198378     t=   865408.5
Qu     216674 E=     -408.4794671582 steps=  391 RMS= 0.93671E-03 Markov E=    -413.5198384     t=   865409.6
Qu     216675 E=     -406.2086409352 steps=  403 RMS= 0.69462E-03 Markov E=    -413.5198384     t=   865410.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216676  did not converge
Qu     216676 E=     -398.5219971992 steps=  994 RMS= 0.68441E-01 Markov E=    -413.5198384     t=   865414.4
Qu     216677 E=     -408.9124046409 steps=  615 RMS= 0.98500E-03 Markov E=    -413.5198384     t=   865416.4
Qu     216678 E=     -409.0320537908 steps=  725 RMS= 0.77575E-03 Markov E=    -413.5198384     t=   865418.9
Qu     216679 E=     -407.4517421960 steps=  782 RMS= 0.99789E-03 Markov E=    -413.5198384     t=   865421.7
Qu     216680 E=     -413.5198295447 steps=  391 RMS= 0.96909E-03 Markov E=    -413.5198384     t=   865422.7
Qu     216681 E=     -399.4613885928 steps=  440 RMS= 0.96362E-03 Markov E=    -413.5198295     t=   865424.0
Qu     216682 E=     -413.5198500614 steps=  385 RMS= 0.88740E-03 Markov E=    -413.5198295     t=   865425.0
Qu     216683 E=     -409.2216168235 steps=  810 RMS= 0.98573E-03 Markov E=    -413.5198501     t=   865427.9
Qu     216684 E=     -408.2828362629 steps=  369 RMS= 0.93119E-03 Markov E=    -413.5198501     t=   865428.9
Qu     216685 E=     -406.1015190838 steps=  794 RMS= 0.95727E-03 Markov E=    -413.5198501     t=   865431.5
Qu     216686 E=     -413.5198493490 steps=  381 RMS= 0.93401E-03 Markov E=    -413.5198501     t=   865432.5
Qu     216687 E=     -398.0921579582 steps=  568 RMS= 0.99394E-03 Markov E=    -413.5198493     t=   865434.3
Qu     216688 E=     -409.0320651620 steps=  695 RMS= 0.98898E-03 Markov E=    -413.5198493     t=   865436.7
Qu     216689 E=     -405.9698971150 steps=  492 RMS= 0.86802E-03 Markov E=    -413.5198493     t=   865438.2
Qu     216690 E=     -409.0388366811 steps=  738 RMS= 0.78331E-03 Markov E=    -413.5198493     t=   865440.7
Qu     216691 E=     -409.0322282901 steps=  755 RMS= 0.48285E-03 Markov E=    -413.5198493     t=   865443.4
Qu     216692 E=     -412.0819473789 steps=  411 RMS= 0.92149E-03 Markov E=    -413.5198493     t=   865444.5
Qu     216693 E=     -408.4795035989 steps=  422 RMS= 0.98894E-03 Markov E=    -413.5198493     t=   865445.7
Qu     216694 E=     -410.8707038516 steps=  413 RMS= 0.95519E-03 Markov E=    -413.5198493     t=   865446.8
Qu     216695 E=     -406.5410520906 steps=  408 RMS= 0.84287E-03 Markov E=    -410.8707039     t=   865448.0
Qu     216696 E=     -401.7798985175 steps=  725 RMS= 0.86861E-03 Markov E=    -410.8707039     t=   865450.5
Qu     216697 E=     -407.2858438823 steps=  484 RMS= 0.82854E-03 Markov E=    -410.8707039     t=   865451.9
Qu     216698 E=     3296.9784320800 steps=  471 RMS= 0.57705E-03 Markov E=    -410.8707039     t=   865453.3
Qu     216699 E=     -403.5733906889 steps=  375 RMS= 0.99470E-03 Markov E=    -410.8707039     t=   865454.3
Qu     216700 E=     -400.5376430669 steps=  679 RMS= 0.96696E-03 Markov E=    -410.8707039     t=   865456.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     216701 E=     -402.9807078243 steps=  767 RMS= 0.82793E-03 Markov E=    -410.8707039     t=   865459.2
Qu     216702 E=     -401.2636497988 steps=  737 RMS= 0.95149E-03 Markov E=    -410.8707039     t=   865461.7
Qu     216703 E=     -392.6778280359 steps=  430 RMS= 0.76693E-03 Markov E=    -410.8707039     t=   865462.8
Qu     216704 E=     -402.9812982766 steps=  706 RMS= 0.88558E-03 Markov E=    -410.8707039     t=   865465.2
Qu     216705 E=     -410.8706773554 steps=  342 RMS= 0.89679E-03 Markov E=    -410.8707039     t=   865466.1
Qu     216706 E=     -401.7798982461 steps=  619 RMS= 0.94537E-03 Markov E=    -410.8706774     t=   865468.1
Qu     216707 E=     -401.2782692483 steps=  902 RMS= 0.90049E-03 Markov E=    -410.8706774     t=   865471.3
Qu     216708 E=     -410.7183403136 steps=  417 RMS= 0.93802E-03 Markov E=    -410.8706774     t=   865472.4
Qu     216709 E=     -403.5418524966 steps=  369 RMS= 0.91145E-03 Markov E=    -410.7183403     t=   865473.4
Qu     216710 E=     -403.5418871854 steps=  425 RMS= 0.68971E-03 Markov E=    -410.7183403     t=   865474.6
Qu     216711 E=     -410.7842365321 steps=  426 RMS= 0.94006E-03 Markov E=    -410.7183403     t=   865475.8
Qu     216712 E=     -410.7842153206 steps=  311 RMS= 0.91962E-03 Markov E=    -410.7842365     t=   865476.6
Qu     216713 E=     -394.7871229961 steps=  787 RMS= 0.98770E-03 Markov E=    -410.7842153     t=   865479.3
Qu     216714 E=     -410.7842383677 steps=  576 RMS= 0.72806E-03 Markov E=    -410.7842153     t=   865481.2
WARNING - Quench  216715  did not converge
Qu     216715 E= 11245515.5544494600 steps=10000 RMS=  6.3480     Markov E=    -410.7842384     t=   865529.4
Qu     216716 E=     -410.7072104271 steps=  479 RMS= 0.85830E-03 Markov E=    -410.7842384     t=   865530.8
Qu     216717 E=     -410.7072233089 steps=  332 RMS= 0.85616E-03 Markov E=    -410.7072104     t=   865531.6
Qu     216718 E=     -410.7183431782 steps=  467 RMS= 0.94537E-03 Markov E=    -410.7072233     t=   865533.0
Qu     216719 E=     -406.3546173806 steps=  438 RMS= 0.89881E-03 Markov E=    -410.7183432     t=   865534.2
Qu     216720 E=     -410.7183133554 steps=  401 RMS= 0.97583E-03 Markov E=    -410.7183432     t=   865535.3
Qu     216721 E=     -410.7183149636 steps=  424 RMS= 0.94240E-03 Markov E=    -410.7183134     t=   865536.7
Qu     216722 E=     -410.7072237661 steps=  479 RMS= 0.86680E-03 Markov E=    -410.7183150     t=   865538.3
Qu     216723 E=     -413.4701851793 steps=  327 RMS= 0.95508E-03 Markov E=    -410.7072238     t=   865539.2
Qu     216724 E=     -413.5198558931 steps=  381 RMS= 0.59717E-03 Markov E=    -413.4701852     t=   865540.3
Qu     216725 E=     -409.0413167190 steps=  714 RMS= 0.84470E-03 Markov E=    -413.5198559     t=   865543.2
Qu     216726 E=     -406.4958022004 steps=  556 RMS= 0.84415E-03 Markov E=    -413.5198559     t=   865544.9
Qu     216727 E=     -407.2846985178 steps=  600 RMS= 0.80153E-03 Markov E=    -413.5198559     t=   865546.9
Qu     216728 E=     -400.0762863993 steps=  626 RMS= 0.96322E-03 Markov E=    -413.5198559     t=   865548.9
Qu     216729 E=     -401.5669012733 steps=  490 RMS= 0.84499E-03 Markov E=    -413.5198559     t=   865550.4
Qu     216730 E=     -413.5198315989 steps=  286 RMS= 0.72625E-03 Markov E=    -413.5198559     t=   865551.1
Qu     216731 E=     2089.4804587427 steps=  421 RMS= 0.84072E-03 Markov E=    -413.5198316     t=   865552.3
Qu     216732 E=     -413.5198475091 steps=  283 RMS= 0.97611E-03 Markov E=    -413.5198316     t=   865553.0
Qu     216733 E=     -413.5198237098 steps=  310 RMS= 0.90187E-03 Markov E=    -413.5198475     t=   865553.7
Qu     216734 E=   147631.5303887940 steps= 3591 RMS= 0.92282E-03 Markov E=    -413.5198237     t=   865569.3
Qu     216735 E=     -409.0320534090 steps=  908 RMS= 0.88383E-03 Markov E=    -413.5198237     t=   865572.6
Qu     216736 E=     -409.0309698562 steps=  748 RMS= 0.89993E-03 Markov E=    -413.5198237     t=   865575.2
Qu     216737 E=     -413.5198526188 steps=  498 RMS= 0.93411E-03 Markov E=    -413.5198237     t=   865576.7
Qu     216738 E=     -409.5321845061 steps=  431 RMS= 0.80930E-03 Markov E=    -413.5198526     t=   865577.9
Qu     216739 E=     -406.2086305043 steps=  383 RMS= 0.87601E-03 Markov E=    -413.5198526     t=   865578.9
Qu     216740 E=     -406.2086351962 steps=  470 RMS= 0.79837E-03 Markov E=    -413.5198526     t=   865580.3
Qu     216741 E=     -408.4794944977 steps=  390 RMS= 0.93124E-03 Markov E=    -413.5198526     t=   865581.3
Qu     216742 E=     -406.2086422204 steps=  463 RMS= 0.67507E-03 Markov E=    -413.5198526     t=   865582.7
Qu     216743 E=     -409.0320680542 steps=  781 RMS= 0.89336E-03 Markov E=    -413.5198526     t=   865585.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216744  did not converge
Qu     216744 E=   557948.0401839967 steps= 5951 RMS= 0.12658E-01 Markov E=    -413.5198526     t=   865611.5
Qu     216745 E=     -413.5198460577 steps=  400 RMS= 0.71443E-03 Markov E=    -413.5198526     t=   865612.6
Qu     216746 E=     -413.5198448921 steps=  420 RMS= 0.93381E-03 Markov E=    -413.5198461     t=   865613.8
Qu     216747 E=     -406.2086333105 steps=  443 RMS= 0.98040E-03 Markov E=    -413.5198449     t=   865615.1
Qu     216748 E=     -391.3122382577 steps=  544 RMS= 0.98964E-03 Markov E=    -413.5198449     t=   865616.8
Qu     216749 E=     -409.0386858847 steps=  713 RMS= 0.92836E-03 Markov E=    -413.5198449     t=   865619.2
Qu     216750 E=     -409.0914040155 steps=  779 RMS= 0.78426E-03 Markov E=    -413.5198449     t=   865621.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     216751 E=     -409.0322640531 steps=  677 RMS= 0.96356E-03 Markov E=    -413.5198449     t=   865624.2
Qu     216752 E=     -397.9590420593 steps=  408 RMS= 0.84588E-03 Markov E=    -413.5198449     t=   865625.4
Qu     216753 E=     -404.2472853359 steps=  641 RMS= 0.96352E-03 Markov E=    -413.5198449     t=   865627.5
Qu     216754 E=     2087.7428750420 steps=  457 RMS= 0.87970E-03 Markov E=    -413.5198449     t=   865628.8
Qu     216755 E=     -395.6984747408 steps=  589 RMS= 0.96660E-03 Markov E=    -413.5198449     t=   865630.6
Qu     216756 E=     -413.5198344087 steps=  459 RMS= 0.98787E-03 Markov E=    -413.5198449     t=   865631.9
Qu     216757 E=     -413.4701959043 steps=  323 RMS= 0.77439E-03 Markov E=    -413.5198344     t=   865632.8
Qu     216758 E=     -403.9635353082 steps=  627 RMS= 0.83855E-03 Markov E=    -413.4701959     t=   865634.8
Qu     216759 E=     -401.8688910083 steps=  504 RMS= 0.91114E-03 Markov E=    -413.4701959     t=   865636.3
Qu     216760 E=     -403.9635116834 steps=  614 RMS= 0.80788E-03 Markov E=    -413.4701959     t=   865638.3
Qu     216761 E=     -403.9367781209 steps=  613 RMS= 0.96625E-03 Markov E=    -413.4701959     t=   865640.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216762  did not converge
Qu     216762 E=  1013179.9380655260 steps= 8444 RMS= 0.20009E-01 Markov E=    -413.4701959     t=   865678.6
Qu     216763 E=     -403.9634883633 steps=  554 RMS= 0.95939E-03 Markov E=    -413.4701959     t=   865680.3
Qu     216764 E=     -403.9635448695 steps=  700 RMS= 0.79763E-03 Markov E=    -413.4701959     t=   865682.7
Qu     216765 E=     -410.0227395251 steps=  745 RMS= 0.98305E-03 Markov E=    -413.4701959     t=   865685.3
Qu     216766 E=     -405.1152063307 steps=  511 RMS= 0.84685E-03 Markov E=    -413.4701959     t=   865686.8
Qu     216767 E=     -403.9635248255 steps=  669 RMS= 0.92878E-03 Markov E=    -413.4701959     t=   865689.1
Qu     216768 E=     -411.5145453160 steps=  476 RMS= 0.97125E-03 Markov E=    -413.4701959     t=   865690.5
Qu     216769 E=     -411.5145453493 steps=  375 RMS= 0.82608E-03 Markov E=    -411.5145453     t=   865691.5
Qu     216770 E=     -403.0899821228 steps=  459 RMS= 0.85369E-03 Markov E=    -411.5145453     t=   865692.8
Qu     216771 E=     -403.0900962934 steps=  768 RMS= 0.99136E-03 Markov E=    -411.5145453     t=   865695.5
Qu     216772 E=     -400.5670873412 steps=  454 RMS= 0.80975E-03 Markov E=    -411.5145453     t=   865696.8
Qu     216773 E=     -380.8895038987 steps=  806 RMS= 0.84119E-03 Markov E=    -411.5145453     t=   865699.6
Qu     216774 E=     -408.4656620286 steps=  422 RMS= 0.94302E-03 Markov E=    -411.5145453     t=   865700.8
Qu     216775 E=     -403.0901125990 steps=  817 RMS= 0.76391E-03 Markov E=    -408.4656620     t=   865703.7
Qu     216776 E=     -408.4656808739 steps=  441 RMS= 0.93069E-03 Markov E=    -408.4656620     t=   865704.9
Qu     216777 E=     -410.3752663096 steps=  525 RMS= 0.97482E-03 Markov E=    -408.4656809     t=   865706.6
Qu     216778 E=     -407.9201500834 steps=  348 RMS= 0.91937E-03 Markov E=    -410.3752663     t=   865707.5
Qu     216779 E=     3297.0767156908 steps=  514 RMS= 0.84374E-03 Markov E=    -410.3752663     t=   865709.0
Qu     216780 E=     -409.5754593472 steps=  495 RMS= 0.83225E-03 Markov E=    -410.3752663     t=   865710.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216781  did not converge
Qu     216781 E=      441.0042186378 steps=   63 RMS=  79.765     Markov E=    -409.5754593     t=   865711.3
Qu     216782 E=     -409.5754548482 steps=  388 RMS= 0.86715E-03 Markov E=    -409.5754593     t=   865712.3
Qu     216783 E=     -405.0490031262 steps=  810 RMS= 0.98257E-03 Markov E=    -409.5754548     t=   865715.2
Qu     216784 E=     -409.5754598898 steps=  351 RMS= 0.88884E-03 Markov E=    -409.5754548     t=   865716.1
Qu     216785 E=     -409.6105783933 steps=  885 RMS= 0.98819E-03 Markov E=    -409.5754599     t=   865719.3
Qu     216786 E=     -387.5970779253 steps=  616 RMS= 0.97831E-03 Markov E=    -409.6105784     t=   865721.2
Qu     216787 E=     -409.5754610670 steps=  401 RMS= 0.83833E-03 Markov E=    -409.6105784     t=   865722.3
Qu     216788 E=     -408.1244358663 steps=  758 RMS= 0.94363E-03 Markov E=    -409.5754611     t=   865724.9
Qu     216789 E=     -409.5754555214 steps=  402 RMS= 0.97293E-03 Markov E=    -408.1244359     t=   865726.0
Qu     216790 E=     -407.2832340737 steps=  436 RMS= 0.91797E-03 Markov E=    -409.5754555     t=   865727.2
Qu     216791 E=     -408.2789439065 steps=  420 RMS= 0.88540E-03 Markov E=    -407.2832341     t=   865728.4
Qu     216792 E=     -391.7063033632 steps=  825 RMS= 0.85326E-03 Markov E=    -408.2789439     t=   865731.2
Qu     216793 E=     -395.2596761189 steps=  452 RMS= 0.95084E-03 Markov E=    -408.2789439     t=   865732.5
Qu     216794 E=     -405.2751751205 steps=  566 RMS= 0.94851E-03 Markov E=    -408.2789439     t=   865734.3
Qu     216795 E=     -409.1913944904 steps=  627 RMS= 0.94462E-03 Markov E=    -408.2789439     t=   865736.3
Qu     216796 E=     -406.2203099791 steps=  317 RMS= 0.94300E-03 Markov E=    -409.1913945     t=   865737.1
Qu     216797 E=     -409.1913734146 steps=  283 RMS= 0.91168E-03 Markov E=    -409.1913945     t=   865737.8
Qu     216798 E=     -401.1581595827 steps=  417 RMS= 0.95340E-03 Markov E=    -409.1913734     t=   865738.9
Qu     216799 E=     -409.1913980211 steps=  376 RMS= 0.87929E-03 Markov E=    -409.1913734     t=   865739.9
Qu     216800 E=     -408.3621362282 steps=  312 RMS= 0.98181E-03 Markov E=    -409.1913980     t=   865740.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     216801 E=     -409.5754575691 steps=  641 RMS= 0.80025E-03 Markov E=    -408.3621362     t=   865742.9
Qu     216802 E=     -409.5754644622 steps=  514 RMS= 0.87914E-03 Markov E=    -409.5754576     t=   865744.4
Qu     216803 E=     -409.5754571050 steps=  545 RMS= 0.93916E-03 Markov E=    -409.5754645     t=   865746.1
Qu     216804 E=     -397.5579535670 steps=  596 RMS= 0.89583E-03 Markov E=    -409.5754571     t=   865748.0
Qu     216805 E=     -404.2314945160 steps=  656 RMS= 0.98235E-03 Markov E=    -409.5754571     t=   865750.2
Qu     216806 E=     -409.5754579713 steps=  403 RMS= 0.74350E-03 Markov E=    -409.5754571     t=   865751.3
Qu     216807 E=     -409.5754091966 steps=  746 RMS= 0.96685E-03 Markov E=    -409.5754580     t=   865753.9
Qu     216808 E=     -403.7510478260 steps=  437 RMS= 0.99934E-03 Markov E=    -409.5754092     t=   865755.1
Qu     216809 E=     -400.3159990994 steps=  978 RMS= 0.57012E-03 Markov E=    -409.5754092     t=   865758.7
Qu     216810 E=     -403.6757381646 steps=  528 RMS= 0.90502E-03 Markov E=    -409.5754092     t=   865760.3
Qu     216811 E=     -409.5754386113 steps=  393 RMS= 0.74266E-03 Markov E=    -409.5754092     t=   865761.4
Qu     216812 E=     3262.9776250455 steps=  578 RMS= 0.83392E-03 Markov E=    -409.5754386     t=   865763.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216813  did not converge
Qu     216813 E=   161893.0325230321 steps= 3974 RMS= 0.57440E-02 Markov E=    -409.5754386     t=   865780.6
Qu     216814 E=     -407.3344460627 steps=  807 RMS= 0.75566E-03 Markov E=    -409.5754386     t=   865783.5
Qu     216815 E=     -409.5754191327 steps=  468 RMS= 0.99412E-03 Markov E=    -409.5754386     t=   865784.8
Qu     216816 E=     -409.5754306129 steps=  409 RMS= 0.96872E-03 Markov E=    -409.5754191     t=   865786.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216817  did not converge
Qu     216817 E=   557940.8107737501 steps= 6504 RMS= 0.14201E-01 Markov E=    -409.5754306     t=   865813.7
Qu     216818 E=     -409.5754505766 steps=  404 RMS= 0.88393E-03 Markov E=    -409.5754306     t=   865814.8
Qu     216819 E=     -392.0269452539 steps=  593 RMS= 0.87973E-03 Markov E=    -409.5754506     t=   865816.6
Qu     216820 E=     -405.4117985269 steps=  696 RMS= 0.91788E-03 Markov E=    -409.5754506     t=   865819.0
Qu     216821 E=     -400.1952337749 steps=  722 RMS= 0.66567E-03 Markov E=    -409.5754506     t=   865821.4
Qu     216822 E=     -409.5752670754 steps=  793 RMS= 0.81647E-03 Markov E=    -409.5754506     t=   865824.2
Qu     216823 E=     -402.5992200905 steps=  514 RMS= 0.85282E-03 Markov E=    -409.5752671     t=   865825.7
Qu     216824 E=     -410.5093497112 steps=  867 RMS= 0.86761E-03 Markov E=    -409.5752671     t=   865828.9
Qu     216825 E=     -396.7140750378 steps=  948 RMS= 0.99649E-03 Markov E=    -410.5093497     t=   865832.3
Qu     216826 E=     -376.0332772656 steps=  974 RMS= 0.62389E-03 Markov E=    -410.5093497     t=   865835.7
Qu     216827 E=     -409.5754409334 steps=  478 RMS= 0.93931E-03 Markov E=    -410.5093497     t=   865837.1
Qu     216828 E=     -409.5754498928 steps=  634 RMS= 0.88868E-03 Markov E=    -409.5754409     t=   865839.2
Qu     216829 E=     -409.5754452159 steps=  623 RMS= 0.68057E-03 Markov E=    -409.5754499     t=   865841.3
Qu     216830 E=     -409.5752381821 steps=  692 RMS= 0.78491E-03 Markov E=    -409.5754452     t=   865843.6
Qu     216831 E=     -381.1343960954 steps=  822 RMS= 0.94081E-03 Markov E=    -409.5752382     t=   865846.4
Qu     216832 E=     -390.8522639901 steps= 1039 RMS= 0.95652E-03 Markov E=    -409.5752382     t=   865850.3
Qu     216833 E=     -409.5754185577 steps=  595 RMS= 0.91079E-03 Markov E=    -409.5752382     t=   865852.2
Qu     216834 E=     -409.5754243543 steps=  422 RMS= 0.87759E-03 Markov E=    -409.5754186     t=   865853.4
Qu     216835 E=     -409.5754497771 steps=  575 RMS= 0.64116E-03 Markov E=    -409.5754244     t=   865855.2
Qu     216836 E=     -406.5509207166 steps=  812 RMS= 0.67507E-03 Markov E=    -409.5754498     t=   865858.1
Qu     216837 E=     -394.0605505961 steps=  628 RMS= 0.96936E-03 Markov E=    -409.5754498     t=   865860.1
Qu     216838 E=     -395.0360702681 steps=  569 RMS= 0.92437E-03 Markov E=    -409.5754498     t=   865861.9
Qu     216839 E=     -409.5754439536 steps=  404 RMS= 0.82573E-03 Markov E=    -409.5754498     t=   865863.0
Qu     216840 E=     -410.7163873095 steps=  510 RMS= 0.80396E-03 Markov E=    -409.5754440     t=   865864.6
Qu     216841 E=     -410.7163688610 steps=  502 RMS= 0.92603E-03 Markov E=    -410.7163873     t=   865866.1
Qu     216842 E=     -403.0353952425 steps=  522 RMS= 0.94206E-03 Markov E=    -410.7163689     t=   865867.7
Qu     216843 E=     -409.4690665982 steps=  471 RMS= 0.89518E-03 Markov E=    -410.7163689     t=   865869.0
Qu     216844 E=     -398.3231278282 steps=  971 RMS= 0.86494E-03 Markov E=    -410.7163689     t=   865872.6
Qu     216845 E=     -410.7163710532 steps=  378 RMS= 0.98737E-03 Markov E=    -410.7163689     t=   865873.6
Qu     216846 E=     -410.3105577678 steps=  355 RMS= 0.84184E-03 Markov E=    -410.7163711     t=   865874.5
Qu     216847 E=     -407.2223833254 steps=  782 RMS= 0.97764E-03 Markov E=    -410.3105578     t=   865877.3
Qu     216848 E=     -402.6088509191 steps=  580 RMS= 0.87884E-03 Markov E=    -407.2223833     t=   865879.1
Qu     216849 E=     -409.5131461365 steps=  490 RMS= 0.75543E-03 Markov E=    -407.2223833     t=   865880.6
Qu     216850 E=     -396.2913400100 steps=  750 RMS= 0.72637E-03 Markov E=    -409.5131461     t=   865883.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     216851 E=     -409.5131211058 steps=  403 RMS= 0.96198E-03 Markov E=    -409.5131461     t=   865884.3
Qu     216852 E=     -409.5131265432 steps=  409 RMS= 0.99002E-03 Markov E=    -409.5131211     t=   865885.4
Qu     216853 E=     -409.5131093032 steps=  386 RMS= 0.86038E-03 Markov E=    -409.5131265     t=   865886.4
Qu     216854 E=     -404.8221346040 steps=  481 RMS= 0.68062E-03 Markov E=    -409.5131093     t=   865887.8
Qu     216855 E=     -407.8593019052 steps=  492 RMS= 0.94234E-03 Markov E=    -409.5131093     t=   865889.3
Qu     216856 E=     -405.0048583477 steps=  380 RMS= 0.98240E-03 Markov E=    -409.5131093     t=   865890.3
Qu     216857 E=     -409.5131383553 steps=  351 RMS= 0.96561E-03 Markov E=    -409.5131093     t=   865891.2
Qu     216858 E=     -409.5131421693 steps=  332 RMS= 0.68813E-03 Markov E=    -409.5131384     t=   865892.0
Qu     216859 E=     -395.0437143251 steps=  857 RMS= 0.99666E-03 Markov E=    -409.5131422     t=   865895.0
Qu     216860 E=     -409.5131268977 steps=  399 RMS= 0.85122E-03 Markov E=    -409.5131422     t=   865896.1
Qu     216861 E=     -409.8402993579 steps=  455 RMS= 0.90375E-03 Markov E=    -409.5131269     t=   865897.4
Qu     216862 E=     -395.0448971809 steps= 1070 RMS= 0.95236E-03 Markov E=    -409.8402994     t=   865901.3
Qu     216863 E=     -402.7594474592 steps=  505 RMS= 0.74261E-03 Markov E=    -409.8402994     t=   865902.8
Qu     216864 E=     -397.6370332979 steps=  737 RMS= 0.90724E-03 Markov E=    -409.8402994     t=   865905.3
Qu     216865 E=     -402.8043572718 steps=  561 RMS= 0.96053E-03 Markov E=    -409.8402994     t=   865907.1
Qu     216866 E=     -409.1300648192 steps=  514 RMS= 0.74612E-03 Markov E=    -409.8402994     t=   865908.6
Qu     216867 E=     -395.9940035262 steps=  556 RMS= 0.69154E-03 Markov E=    -409.8402994     t=   865910.3
Qu     216868 E=     -388.6595168842 steps=  781 RMS= 0.76353E-03 Markov E=    -409.8402994     t=   865913.1
Qu     216869 E=     -409.1274654424 steps=  471 RMS= 0.53346E-03 Markov E=    -409.8402994     t=   865914.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216870  did not converge
Qu     216870 E=     -405.1364764123 steps=  993 RMS=  3.0036     Markov E=    -409.1274654     t=   865918.1
Qu     216871 E=     -409.9550916659 steps=  669 RMS= 0.97359E-03 Markov E=    -409.1274654     t=   865920.3
Qu     216872 E=     -403.3369392814 steps=  422 RMS= 0.93233E-03 Markov E=    -409.9550917     t=   865921.5
Qu     216873 E=     -409.9484008191 steps=  381 RMS= 0.98073E-03 Markov E=    -409.9550917     t=   865922.5
Qu     216874 E=     -407.8951735588 steps=  421 RMS= 0.68093E-03 Markov E=    -409.9484008     t=   865923.6
Qu     216875 E=     -409.9484043620 steps=  423 RMS= 0.98923E-03 Markov E=    -409.9484008     t=   865924.8
Qu     216876 E=     -409.9484133768 steps=  789 RMS= 0.99487E-03 Markov E=    -409.9484044     t=   865927.6
Qu     216877 E=     -409.9484102177 steps=  390 RMS= 0.72919E-03 Markov E=    -409.9484134     t=   865928.6
Qu     216878 E=     -409.6301479674 steps=  564 RMS= 0.96534E-03 Markov E=    -409.9484102     t=   865930.4
Qu     216879 E=     -406.8394956309 steps=  331 RMS= 0.97560E-03 Markov E=    -409.6301480     t=   865931.2
Qu     216880 E=     -402.0122391150 steps=  655 RMS= 0.74893E-03 Markov E=    -409.6301480     t=   865933.3
Qu     216881 E=     -407.8722249430 steps=  522 RMS= 0.97771E-03 Markov E=    -409.6301480     t=   865934.9
Qu     216882 E=     -409.6291747862 steps=  472 RMS= 0.92625E-03 Markov E=    -409.6301480     t=   865936.3
Qu     216883 E=     -409.5146440166 steps=  662 RMS= 0.94059E-03 Markov E=    -409.6291748     t=   865938.4
Qu     216884 E=     -407.8592943171 steps=  416 RMS= 0.79458E-03 Markov E=    -409.5146440     t=   865939.6
Qu     216885 E=     -409.6291816540 steps=  485 RMS= 0.95895E-03 Markov E=    -407.8592943     t=   865941.0
Qu     216886 E=     -409.6291466958 steps=  356 RMS= 0.99078E-03 Markov E=    -409.6291817     t=   865942.0
Qu     216887 E=     -373.5977855209 steps=  938 RMS= 0.99000E-03 Markov E=    -409.6291467     t=   865945.2
Qu     216888 E=   148421.1546683475 steps= 4725 RMS= 0.48087E-03 Markov E=    -409.6291467     t=   865965.6
Qu     216889 E=     -409.6291688585 steps=  332 RMS= 0.98832E-03 Markov E=    -409.6291467     t=   865966.4
Qu     216890 E=     -408.9753300027 steps=  615 RMS= 0.86725E-03 Markov E=    -409.6291689     t=   865968.4
Qu     216891 E=     -396.8826513893 steps=  764 RMS= 0.97368E-03 Markov E=    -408.9753300     t=   865971.0
Qu     216892 E=     -408.9752700581 steps=  406 RMS= 0.95989E-03 Markov E=    -408.9753300     t=   865972.1
Qu     216893 E=     -408.9752689539 steps=  431 RMS= 0.94161E-03 Markov E=    -408.9752701     t=   865973.3
Qu     216894 E=     -408.3353780511 steps=  420 RMS= 0.96321E-03 Markov E=    -408.9752690     t=   865974.5
Qu     216895 E=     -396.5044195702 steps=  517 RMS= 0.96998E-03 Markov E=    -408.3353781     t=   865976.0
Qu     216896 E=     -404.3075563527 steps=  359 RMS= 0.75296E-03 Markov E=    -408.3353781     t=   865976.9
Qu     216897 E=     -393.3402518650 steps=  505 RMS= 0.92539E-03 Markov E=    -408.3353781     t=   865978.4
Qu     216898 E=     -409.6291687377 steps=  364 RMS= 0.86766E-03 Markov E=    -408.3353781     t=   865979.4
Qu     216899 E=     -403.4616352954 steps=  419 RMS= 0.91535E-03 Markov E=    -409.6291687     t=   865980.6
Qu     216900 E=     -407.5004885777 steps=  506 RMS= 0.96153E-03 Markov E=    -409.6291687     t=   865982.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     216901 E=     -409.6291817033 steps=  537 RMS= 0.96508E-03 Markov E=    -409.6291687     t=   865983.8
Qu     216902 E=     -384.6369131429 steps=  733 RMS= 0.95350E-03 Markov E=    -409.6291817     t=   865986.0
Qu     216903 E=     -396.9552790848 steps=  602 RMS= 0.72357E-03 Markov E=    -409.6291817     t=   865988.0
Qu     216904 E=     -398.9311676484 steps=  511 RMS= 0.83622E-03 Markov E=    -409.6291817     t=   865989.5
Qu     216905 E=     -398.3523549154 steps=  839 RMS= 0.65907E-03 Markov E=    -409.6291817     t=   865992.5
Qu     216906 E=     -409.6291466041 steps=  324 RMS= 0.94585E-03 Markov E=    -409.6291817     t=   865993.3
Qu     216907 E=     -389.5400821317 steps=  679 RMS= 0.90441E-03 Markov E=    -409.6291466     t=   865995.5
Qu     216908 E=     -409.6291801483 steps=  483 RMS= 0.98545E-03 Markov E=    -409.6291466     t=   865997.0
Qu     216909 E=     -406.1233824673 steps=  442 RMS= 0.96045E-03 Markov E=    -409.6291801     t=   865998.2
Qu     216910 E=     -391.3485705426 steps=  627 RMS= 0.62207E-03 Markov E=    -409.6291801     t=   866000.3
Qu     216911 E=     -396.5248658619 steps=  653 RMS= 0.79720E-03 Markov E=    -409.6291801     t=   866002.4
Qu     216912 E=     -409.1274605450 steps=  438 RMS= 0.90231E-03 Markov E=    -409.6291801     t=   866003.6
Qu     216913 E=     -408.9884496575 steps=  595 RMS= 0.84703E-03 Markov E=    -409.1274605     t=   866005.5
Qu     216914 E=     -409.9484161580 steps=  386 RMS= 0.86012E-03 Markov E=    -408.9884497     t=   866006.6
Qu     216915 E=     -402.7594449598 steps=  601 RMS= 0.90263E-03 Markov E=    -409.9484162     t=   866008.5
Qu     216916 E=     -409.9484181472 steps=  404 RMS= 0.87384E-03 Markov E=    -409.9484162     t=   866009.6
Qu     216917 E=     -409.9484232072 steps=  538 RMS= 0.92767E-03 Markov E=    -409.9484181     t=   866011.3
Qu     216918 E=     -403.3369097343 steps=  442 RMS= 0.97372E-03 Markov E=    -409.9484232     t=   866012.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216919  did not converge
Qu     216919 E=   431821.8084342954 steps= 5794 RMS= 0.27184E-01 Markov E=    -409.9484232     t=   866038.4
Qu     216920 E=     -393.1141207918 steps=  758 RMS= 0.96162E-03 Markov E=    -409.9484232     t=   866040.9
Qu     216921 E=     -395.9206235747 steps=  661 RMS= 0.83776E-03 Markov E=    -409.9484232     t=   866043.1
Qu     216922 E=     -409.6291629325 steps=  521 RMS= 0.98779E-03 Markov E=    -409.9484232     t=   866044.7
Qu     216923 E=     -409.6291744500 steps=  484 RMS= 0.99250E-03 Markov E=    -409.6291629     t=   866046.1
Qu     216924 E=     -408.2770680932 steps=  474 RMS= 0.97516E-03 Markov E=    -409.6291744     t=   866047.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  216925  did not converge
Qu     216925 E=   557930.2520105396 steps= 9168 RMS= 0.10871E-01 Markov E=    -409.6291744     t=   866086.9
Qu     216926 E=     -409.6291796877 steps=  535 RMS= 0.93446E-03 Markov E=    -409.6291744     t=   866088.5
Qu     216927 E=     -407.8819491699 steps=  897 RMS= 0.78459E-03 Markov E=    -409.6291797     t=   866091.8
Qu     216928 E=     -409.6291357339 steps=  309 RMS= 0.95617E-03 Markov E=    -409.6291797     t=   866092.6
Qu     216929 E=     -408.2770766195 steps=  433 RMS= 0.85612E-03 Markov E=    -409.6291357     t=   866093.8
Qu     216930 E=     -394.2831724311 steps=  699 RMS= 0.77960E-03 Markov E=    -408.2770766     t=   866096.1
Qu     216931 E=     -395.3022396025 steps=  721 RMS= 0.74802E-03 Markov E=    -408.2770766     t=   866098.6
Qu     216932 E=     -399.8269519665 steps=  790 RMS= 0.86582E-03 Markov E=    -408.2770766     t=   866101.4
Qu     216933 E=     -408.2770564483 steps=  353 RMS= 0.92540E-03 Markov E=    -408.2770766     t=   866102.3
Qu     216934 E=     -409.9484198630 steps=  583 RMS= 0.95441E-03 Markov E=    -408.2770564     t=   866104.2
Qu     216935 E=     -407.7947600851 steps=  542 RMS= 0.79881E-03 Markov E=    -409.9484199     t=   866105.9
Qu     216936 E=     -409.9484264105 steps=  629 RMS= 0.96407E-03 Markov E=    -409.9484199     t=   866108.0
Qu     216937 E=     -402.7594571347 steps=  547 RMS= 0.52909E-03 Markov E=    -409.9484264     t=   866109.7
WARNING - Quench  216938  did not converge
Qu     216938 E=  1030989.1519463120 steps=10000 RMS= 0.23217     Markov E=    -409.9484264     t=   866154.8
Qu     216939 E=     -408.3837792738 steps=  648 RMS= 0.93079E-03 Markov E=    -409.9484264     t=   866156.9
Qu     216940 E=     -396.4908972732 steps=  587 RMS= 0.91325E-03 Markov E=    -408.3837793     t=   866158.8
Qu     216941 E=     -408.2996011420 steps=  541 RMS= 0.80842E-03 Markov E=    -408.3837793     t=   866160.5
Qu     216942 E=     -409.1067639382 steps=  473 RMS= 0.84572E-03 Markov E=    -408.2996011     t=   866161.9
Qu     216943 E=     -410.9892523719 steps=  732 RMS= 0.91358E-03 Markov E=    -409.1067639     t=   866164.3
Qu     216944 E=     -410.4447949890 steps=  419 RMS= 0.86221E-03 Markov E=    -410.9892524     t=   866165.5
Qu     216945 E=     -399.2926707944 steps=  907 RMS= 0.45907E-03 Markov E=    -410.9892524     t=   866168.6
Qu     216946 E=     -395.5583232669 steps=  596 RMS= 0.88135E-03 Markov E=    -410.9892524     t=   866170.4
Qu     216947 E=     -405.4699145437 steps=  403 RMS= 0.92465E-03 Markov E=    -410.9892524     t=   866171.5
Qu     216948 E=     6796.8017484820 steps=  695 RMS= 0.99622E-03 Markov E=    -410.9892524     t=   866173.8
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     216949 E=     -410.4448173680 steps=  657 RMS= 0.51713E-03 Markov E=    -410.9892524     t=   866176.0
Qu     216950 E=     -407.7041079895 steps=  441 RMS= 0.78782E-03 Markov E=    -410.4448174     t=   866177.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     216951 E=     -376.4870958379 steps=  866 RMS= 0.99138E-03 Markov E=    -410.4448174     t=   866180.2
Qu     216952 E=     -391.7261964046 steps=  627 RMS= 0.81040E-03 Markov E=    -410.4448174     t=   866182.2
Qu     216953 E=     -407.9708616441 steps=  740 RMS= 0.67655E-03 Markov E=    -410.4448174     t=   866184.7
Qu     216954 E=     -405.0386082348 steps=  657 RMS= 0.97650E-03 Markov E=    -410.4448174     t=   866186.9
Qu     216955 E=     -401.3212903043 steps=  467 RMS= 0.88664E-03 Markov E=    -410.4448174     t=   866188.2
Qu     216956 E=     -410.4448167820 steps=  511 RMS= 0.77996E-03 Markov E=    -410.4448174     t=   866189.8
WARNING - Quench  216957  did not converge
Qu     216957 E=   972338.0343399859 steps=10000 RMS= 0.93439     Markov E=    -410.4448168     t=   866234.7
Qu     216958 E=     -408.8680177872 steps=  727 RMS= 0.85579E-03 Markov E=    -410.4448168     t=   866237.2
Qu     216959 E=     -392.8071219612 steps=  525 RMS= 0.99342E-03 Markov E=    -410.4448168     t=   866238.8
Qu     216960 E=     -410.4447674591 steps=  331 RMS= 0.98323E-03 Markov E=    -410.4448168     t=   866239.6
WARNING - Quench  216961  did not converge
Qu     216961 E=  1025514.8472174490 steps=10000 RMS=  1.6783     Markov E=    -410.4447675     t=   866284.6
Qu     216962 E=     -401.5056392720 steps=  579 RMS= 0.94802E-03 Markov E=    -410.4447675     t=   866286.5
Qu     216963 E=     -410.4448271476 steps=  535 RMS= 0.99317E-03 Markov E=    -410.4447675     t=   866288.1
Qu     216964 E=     -408.8680201965 steps=  469 RMS= 0.79045E-03 Markov E=    -410.4448271     t=   866289.4
Qu     216965 E=     -408.8680124857 steps=  415 RMS= 0.93708E-03 Markov E=    -410.4448271     t=   866290.6
Qu     216966 E=     -410.4448067267 steps=  351 RMS= 0.88204E-03 Markov E=    -410.4448271     t=   866291.5
Qu     216967 E=     -410.4448010917 steps=  602 RMS= 0.75574E-03 Markov E=    -410.4448067     t=   866293.4
Qu     216968 E=     -410.4448336477 steps=  698 RMS= 0.86065E-03 Markov E=    -410.4448011     t=   866295.8
Qu     216969 E=     -386.3682704873 steps=  785 RMS= 0.92010E-03 Markov E=    -410.4448336     t=   866298.5
Qu     216970 E=     -410.4448281356 steps=  430 RMS= 0.92754E-03 Markov E=    -410.4448336     t=   866299.7
Qu     216971 E=     -410.3536980368 steps=  804 RMS= 0.66866E-03 Markov E=    -410.4448281     t=   866302.4
WARNING - Quench  216972  did not converge
Qu     216972 E=   990231.8926016651 steps=10000 RMS=  1.0580     Markov E=    -410.3536980     t=   866347.0
Qu     216973 E=     -406.8896847955 steps=  492 RMS= 0.72978E-03 Markov E=    -410.3536980     t=   866348.5
Qu     216974 E=     -406.8801104066 steps=  328 RMS= 0.88418E-03 Markov E=    -410.3536980     t=   866349.3
Qu     216975 E=     -410.4448309224 steps=  536 RMS= 0.98544E-03 Markov E=    -410.3536980     t=   866351.0
Qu     216976 E=     -390.7382138157 steps=  829 RMS= 0.84065E-03 Markov E=    -410.4448309     t=   866353.8
Qu     216977 E=     -403.1412176044 steps=  615 RMS= 0.98647E-03 Markov E=    -410.4448309     t=   866355.8
Qu     216978 E=     -409.4992540711 steps=  500 RMS= 0.94692E-03 Markov E=    -410.4448309     t=   866357.3
Qu     216979 E=     -408.5484214829 steps=  509 RMS= 0.95222E-03 Markov E=    -409.4992541     t=   866358.9
Qu     216980 E=     -403.8192904296 steps=  776 RMS= 0.95686E-03 Markov E=    -409.4992541     t=   866361.6
Qu     216981 E=     -409.4992565634 steps=  598 RMS= 0.84748E-03 Markov E=    -409.4992541     t=   866363.5
Qu     216982 E=     -409.4992240374 steps=  622 RMS= 0.96207E-03 Markov E=    -409.4992566     t=   866365.6
Qu     216983 E=     -399.8817154530 steps=  579 RMS= 0.62149E-03 Markov E=    -409.4992240     t=   866367.4
Qu     216984 E=     -408.8066930860 steps= 1045 RMS= 0.95643E-03 Markov E=    -409.4992240     t=   866371.2
Qu     216985 E=     -408.8066012542 steps=  294 RMS= 0.83318E-03 Markov E=    -408.8066931     t=   866372.0
Qu     216986 E=     -395.5991612132 steps=  843 RMS= 0.82491E-03 Markov E=    -408.8066013     t=   866374.9
Qu     216987 E=     -410.4448204160 steps=  609 RMS= 0.92273E-03 Markov E=    -408.8066013     t=   866376.9
Qu     216988 E=     -384.4403115981 steps=  597 RMS= 0.99729E-03 Markov E=    -410.4448204     t=   866378.7
Qu     216989 E=     -399.2660924336 steps=  491 RMS= 0.91832E-03 Markov E=    -410.4448204     t=   866380.3
Qu     216990 E=     -391.4941943797 steps=  725 RMS= 0.77407E-03 Markov E=    -410.4448204     t=   866382.6
Qu     216991 E=     -393.5987766873 steps=  512 RMS= 0.79436E-03 Markov E=    -410.4448204     t=   866384.1
Qu     216992 E=     -405.4702862405 steps=  583 RMS= 0.94730E-03 Markov E=    -410.4448204     t=   866386.0
Qu     216993 E=     -410.4448213872 steps=  381 RMS= 0.83141E-03 Markov E=    -410.4448204     t=   866387.0
Qu     216994 E=     -390.6768102491 steps=  942 RMS= 0.59430E-03 Markov E=    -410.4448214     t=   866390.4
Qu     216995 E=     -406.4501641500 steps=  456 RMS= 0.87312E-03 Markov E=    -410.4448214     t=   866391.7
Qu     216996 E=     -406.4501789753 steps=  469 RMS= 0.81878E-03 Markov E=    -406.4501642     t=   866393.1
Qu     216997 E=     -406.0403061070 steps=  426 RMS= 0.75542E-03 Markov E=    -406.4501790     t=   866394.3
Qu     216998 E=     -393.7910668700 steps=  491 RMS= 0.88738E-03 Markov E=    -406.0403061     t=   866395.7
Qu     216999 E=     -399.1817857091 steps=  710 RMS= 0.59081E-03 Markov E=    -406.0403061     t=   866398.1
Qu     217000 E=     -406.4501734292 steps=  539 RMS= 0.99685E-03 Markov E=    -406.0403061     t=   866399.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     217001 E=     -396.0992281167 steps=  696 RMS= 0.97939E-03 Markov E=    -406.4501734     t=   866402.2
Qu     217002 E=     -392.0843381437 steps=  748 RMS= 0.99964E-03 Markov E=    -406.4501734     t=   866404.7
Qu     217003 E=     -395.6135038350 steps=  741 RMS= 0.98936E-03 Markov E=    -406.4501734     t=   866407.2
WARNING - Quench  217004  did not converge
Qu     217004 E=   922189.1005880398 steps=10000 RMS= 0.47868     Markov E=    -406.4501734     t=   866453.2
Qu     217005 E=     -405.4676294465 steps=  743 RMS= 0.79012E-03 Markov E=    -406.4501734     t=   866455.7
Qu     217006 E=     -406.4501834136 steps=  664 RMS= 0.92582E-03 Markov E=    -406.4501734     t=   866458.0
Qu     217007 E=     -406.0236088446 steps=  463 RMS= 0.88002E-03 Markov E=    -406.4501834     t=   866459.3
Qu     217008 E=     -410.4448307017 steps=  657 RMS= 0.90360E-03 Markov E=    -406.0236088     t=   866461.6
Qu     217009 E=     -379.8543901570 steps=  574 RMS= 0.85373E-03 Markov E=    -410.4448307     t=   866463.3
Qu     217010 E=     -399.5106766683 steps=  468 RMS= 0.96640E-03 Markov E=    -410.4448307     t=   866464.7
WARNING - Quench  217011  did not converge
Qu     217011 E=  1018997.7904159450 steps=10000 RMS= 0.74959     Markov E=    -410.4448307     t=   866510.2
Qu     217012 E=     -396.9270735145 steps=  664 RMS= 0.98674E-03 Markov E=    -410.4448307     t=   866512.3
Qu     217013 E=     -394.0789135636 steps=  765 RMS= 0.83797E-03 Markov E=    -410.4448307     t=   866514.9
Qu     217014 E=     3325.2606642284 steps=  885 RMS= 0.93427E-03 Markov E=    -410.4448307     t=   866518.1
Qu     217015 E=     -396.9271201441 steps=  582 RMS= 0.79817E-03 Markov E=    -410.4448307     t=   866520.0
Qu     217016 E=     -410.6471798542 steps=  613 RMS= 0.97432E-03 Markov E=    -410.4448307     t=   866522.0
Qu     217017 E=     -405.8721722899 steps=  565 RMS= 0.83657E-03 Markov E=    -410.6471799     t=   866523.8
Qu     217018 E=     -393.3874461871 steps=  714 RMS= 0.97702E-03 Markov E=    -405.8721723     t=   866526.1
Qu     217019 E=     -390.1276001257 steps= 1051 RMS= 0.70696E-03 Markov E=    -405.8721723     t=   866530.0
Qu     217020 E=     -404.7374228027 steps=  781 RMS= 0.81064E-03 Markov E=    -405.8721723     t=   866532.7
Qu     217021 E=     -390.6882275652 steps=  850 RMS= 0.94405E-03 Markov E=    -405.8721723     t=   866535.7
Qu     217022 E=     -404.6460062312 steps=  426 RMS= 0.91207E-03 Markov E=    -405.8721723     t=   866536.9
Qu     217023 E=     -404.0228170639 steps=  943 RMS= 0.81811E-03 Markov E=    -405.8721723     t=   866540.4
Qu     217024 E=     -376.8528266310 steps=  544 RMS= 0.98020E-03 Markov E=    -405.8721723     t=   866542.1
Qu     217025 E=     -384.6762715485 steps=  732 RMS= 0.93615E-03 Markov E=    -405.8721723     t=   866544.5
Qu     217026 E=     -405.4343027240 steps=  670 RMS= 0.85839E-03 Markov E=    -405.8721723     t=   866546.8
Qu     217027 E=     -377.5894339964 steps=  658 RMS= 0.79293E-03 Markov E=    -405.4343027     t=   866549.0
Qu     217028 E=     -405.5688752627 steps=  346 RMS= 0.93777E-03 Markov E=    -405.4343027     t=   866549.9
Qu     217029 E=     -403.3546617433 steps=  450 RMS= 0.92106E-03 Markov E=    -405.5688753     t=   866551.1
Qu     217030 E=     -404.2598087389 steps=  429 RMS= 0.85548E-03 Markov E=    -403.3546617     t=   866552.3
Qu     217031 E=     -403.5013327877 steps=  604 RMS= 0.84384E-03 Markov E=    -404.2598087     t=   866554.3
Qu     217032 E=     -379.1091744403 steps=  698 RMS= 0.92431E-03 Markov E=    -403.5013328     t=   866556.6
Qu     217033 E=     -386.6076159234 steps=  847 RMS= 0.71424E-03 Markov E=    -403.5013328     t=   866559.6
Qu     217034 E=     -403.5012786690 steps=  364 RMS= 0.93155E-03 Markov E=    -403.5013328     t=   866560.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217035  did not converge
Qu     217035 E=   557944.3621750097 steps= 5332 RMS= 0.79540E-02 Markov E=    -403.5012787     t=   866583.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217036  did not converge
Qu     217036 E=   557945.7408578614 steps= 6186 RMS= 0.22982E-01 Markov E=    -403.5012787     t=   866611.4
Qu     217037 E=     -403.5016010507 steps=  665 RMS= 0.94826E-03 Markov E=    -403.5012787     t=   866613.6
Qu     217038 E=     -387.6638425458 steps=  446 RMS= 0.88252E-03 Markov E=    -403.5016011     t=   866614.9
Qu     217039 E=     2091.8440523117 steps=  786 RMS= 0.98638E-03 Markov E=    -403.5016011     t=   866617.6
Qu     217040 E=     -403.5013398736 steps=  404 RMS= 0.68360E-03 Markov E=    -403.5016011     t=   866618.7
Qu     217041 E=     -395.0461104297 steps=  809 RMS= 0.93093E-03 Markov E=    -403.5013399     t=   866621.5
Qu     217042 E=     -399.9616213709 steps=  564 RMS= 0.76026E-03 Markov E=    -403.5013399     t=   866623.3
Qu     217043 E=     -390.5561088794 steps=  649 RMS= 0.90086E-03 Markov E=    -403.5013399     t=   866625.5
Qu     217044 E=     -403.5013390666 steps=  451 RMS= 0.77769E-03 Markov E=    -403.5013399     t=   866626.8
Qu     217045 E=     -401.9916934260 steps=  632 RMS= 0.96228E-03 Markov E=    -403.5013391     t=   866628.8
Qu     217046 E=     -403.5013054175 steps=  894 RMS= 0.28286E-03 Markov E=    -403.5013391     t=   866632.1
Qu     217047 E=     -403.5013011826 steps=  804 RMS= 0.82106E-03 Markov E=    -403.5013054     t=   866635.0
Qu     217048 E=     -403.5013050868 steps=  735 RMS= 0.75966E-03 Markov E=    -403.5013012     t=   866637.6
Qu     217049 E=     -403.5013430417 steps=  608 RMS= 0.91773E-03 Markov E=    -403.5013051     t=   866639.6
Qu     217050 E=     -403.5012793832 steps=  689 RMS= 0.80455E-03 Markov E=    -403.5013430     t=   866641.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     217051 E=     -403.5013425116 steps=  480 RMS= 0.90755E-03 Markov E=    -403.5012794     t=   866643.3
Qu     217052 E=     -403.5014098417 steps=  617 RMS= 0.76710E-03 Markov E=    -403.5013425     t=   866645.3
Qu     217053 E=     -403.5013028697 steps=  463 RMS= 0.82322E-03 Markov E=    -403.5014098     t=   866646.6
Qu     217054 E=     3308.9539133666 steps=  888 RMS= 0.82111E-03 Markov E=    -403.5013029     t=   866649.9
Qu     217055 E=     -392.4906363073 steps=  587 RMS= 0.87067E-03 Markov E=    -403.5013029     t=   866651.7
Qu     217056 E=     -403.5013460384 steps=  543 RMS= 0.92878E-03 Markov E=    -403.5013029     t=   866653.4
Qu     217057 E=     -386.7547364220 steps=  881 RMS= 0.63773E-03 Markov E=    -403.5013460     t=   866656.6
Qu     217058 E=     -403.5012918178 steps=  508 RMS= 0.99837E-03 Markov E=    -403.5013460     t=   866658.1
Qu     217059 E=     -403.5013516299 steps=  542 RMS= 0.69336E-03 Markov E=    -403.5012918     t=   866659.8
Qu     217060 E=     -398.8654193128 steps=  786 RMS= 0.93403E-03 Markov E=    -403.5013516     t=   866662.6
Qu     217061 E=     -403.7906219317 steps=  886 RMS= 0.86312E-03 Markov E=    -403.5013516     t=   866665.8
Qu     217062 E=     -403.8417462754 steps=  714 RMS= 0.99682E-03 Markov E=    -403.7906219     t=   866668.2
Qu     217063 E=     -403.7906328910 steps=  511 RMS= 0.96592E-03 Markov E=    -403.8417463     t=   866669.7
Qu     217064 E=     -389.9814097517 steps=  694 RMS= 0.93714E-03 Markov E=    -403.7906329     t=   866672.0
Qu     217065 E=     -397.2390201741 steps=  583 RMS= 0.95930E-03 Markov E=    -403.7906329     t=   866673.9
Qu     217066 E=     -405.1731613079 steps=  424 RMS= 0.74223E-03 Markov E=    -403.7906329     t=   866675.1
Qu     217067 E=     -401.7045339394 steps=  878 RMS= 0.82055E-03 Markov E=    -405.1731613     t=   866678.2
Qu     217068 E=     -389.6149899212 steps=  906 RMS= 0.85281E-03 Markov E=    -405.1731613     t=   866681.4
Qu     217069 E=     -405.1780826149 steps=  808 RMS= 0.99413E-03 Markov E=    -405.1731613     t=   866684.2
Qu     217070 E=     2087.5297527277 steps=  537 RMS= 0.95420E-03 Markov E=    -405.1780826     t=   866685.9
Qu     217071 E=     -402.2199271133 steps=  524 RMS= 0.76982E-03 Markov E=    -405.1780826     t=   866687.5
Qu     217072 E=     -383.2742563986 steps=  902 RMS= 0.99777E-03 Markov E=    -405.1780826     t=   866690.7
Qu     217073 E=     -405.1731937603 steps=  789 RMS= 0.93850E-03 Markov E=    -405.1780826     t=   866693.6
Qu     217074 E=     -405.1733241164 steps=  886 RMS= 0.98132E-03 Markov E=    -405.1731938     t=   866696.8
Qu     217075 E=     -397.1656800292 steps= 1008 RMS= 0.96662E-03 Markov E=    -405.1733241     t=   866700.6
Qu     217076 E=     -402.2203252994 steps=  560 RMS= 0.98273E-03 Markov E=    -405.1733241     t=   866702.4
Qu     217077 E=     -368.6379335219 steps=  862 RMS= 0.96988E-03 Markov E=    -405.1733241     t=   866705.3
Qu     217078 E=     -388.9979491672 steps=  584 RMS= 0.97598E-03 Markov E=    -405.1733241     t=   866707.2
Qu     217079 E=     -405.1732503180 steps=  619 RMS= 0.93377E-03 Markov E=    -405.1733241     t=   866709.2
Qu     217080 E=     -405.1732991131 steps=  523 RMS= 0.89480E-03 Markov E=    -405.1732503     t=   866710.8
Qu     217081 E=     -405.1732046279 steps=  574 RMS= 0.97372E-03 Markov E=    -405.1732991     t=   866712.7
Qu     217082 E=     -392.0228587709 steps=  823 RMS= 0.56461E-03 Markov E=    -405.1732046     t=   866715.6
Qu     217083 E=     -405.1732056804 steps=  685 RMS= 0.93413E-03 Markov E=    -405.1732046     t=   866718.0
Qu     217084 E=     -381.2306840629 steps=  819 RMS= 0.58347E-03 Markov E=    -405.1732057     t=   866720.9
Qu     217085 E=     -406.1458022427 steps= 1874 RMS= 0.81434E-03 Markov E=    -405.1732057     t=   866728.7
Qu     217086 E=     -406.1459196567 steps=  375 RMS= 0.87674E-03 Markov E=    -406.1458022     t=   866729.7
Qu     217087 E=     -385.4310184980 steps=  856 RMS= 0.88619E-03 Markov E=    -406.1459197     t=   866732.7
Qu     217088 E=     -406.1459807961 steps=  581 RMS= 0.99052E-03 Markov E=    -406.1459197     t=   866734.6
Qu     217089 E=     -385.3726601045 steps=  864 RMS= 0.60639E-03 Markov E=    -406.1459808     t=   866737.4
Qu     217090 E=     -389.6782202496 steps=  702 RMS= 0.91993E-03 Markov E=    -406.1459808     t=   866739.8
Qu     217091 E=     -404.6458114752 steps=  485 RMS= 0.80486E-03 Markov E=    -406.1459808     t=   866741.2
Qu     217092 E=     -406.1473184051 steps=  776 RMS= 0.99272E-03 Markov E=    -406.1459808     t=   866744.0
Qu     217093 E=     -406.1459197330 steps=  743 RMS= 0.92827E-03 Markov E=    -406.1473184     t=   866746.6
Qu     217094 E=     -386.6739104030 steps=  719 RMS= 0.78833E-03 Markov E=    -406.1459197     t=   866749.0
Qu     217095 E=     -394.2240584857 steps=  717 RMS= 0.98805E-03 Markov E=    -406.1459197     t=   866751.4
Qu     217096 E=     -406.1459648952 steps=  664 RMS= 0.82661E-03 Markov E=    -406.1459197     t=   866753.7
Qu     217097 E=     -391.8095973388 steps=  830 RMS= 0.70290E-03 Markov E=    -406.1459649     t=   866756.6
Qu     217098 E=     2092.8586415219 steps=  637 RMS= 0.95937E-03 Markov E=    -406.1459649     t=   866758.7
Qu     217099 E=     -405.8410563369 steps=  728 RMS= 0.90733E-03 Markov E=    -406.1459649     t=   866761.3
Qu     217100 E=     -405.8412778507 steps=  670 RMS= 0.60451E-03 Markov E=    -405.8410563     t=   866763.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     217101 E=     -383.0318652696 steps=  726 RMS= 0.92780E-03 Markov E=    -405.8412779     t=   866766.1
Qu     217102 E=     -405.8411075285 steps=  421 RMS= 0.94047E-03 Markov E=    -405.8412779     t=   866767.2
Qu     217103 E=     -405.8410344074 steps=  617 RMS= 0.88258E-03 Markov E=    -405.8411075     t=   866769.2
Qu     217104 E=     -392.6847248337 steps=  503 RMS= 0.81935E-03 Markov E=    -405.8410344     t=   866770.7
Qu     217105 E=     -397.4432903994 steps=  786 RMS= 0.96417E-03 Markov E=    -405.8410344     t=   866773.5
Qu     217106 E=     -405.8870255696 steps=  984 RMS= 0.70198E-03 Markov E=    -405.8410344     t=   866777.1
Qu     217107 E=     -391.5781381540 steps=  839 RMS= 0.71089E-03 Markov E=    -405.8870256     t=   866780.1
Qu     217108 E=     -404.8699461215 steps=  818 RMS= 0.91577E-03 Markov E=    -405.8870256     t=   866782.9
Qu     217109 E=     -403.0041380288 steps=  787 RMS= 0.87895E-03 Markov E=    -405.8870256     t=   866785.7
Qu     217110 E=     2083.5043870545 steps=  720 RMS= 0.91941E-03 Markov E=    -405.8870256     t=   866788.2
Qu     217111 E=     -393.4993617276 steps=  601 RMS= 0.78420E-03 Markov E=    -405.8870256     t=   866790.1
Qu     217112 E=     -405.8411515613 steps=  619 RMS= 0.89115E-03 Markov E=    -405.8870256     t=   866792.1
Qu     217113 E=     -403.5040455133 steps=  817 RMS= 0.88859E-03 Markov E=    -405.8411516     t=   866795.1
Qu     217114 E=     -405.8411249331 steps=  509 RMS= 0.96633E-03 Markov E=    -405.8411516     t=   866796.6
Qu     217115 E=     -363.2148293990 steps=  863 RMS= 0.92878E-03 Markov E=    -405.8411249     t=   866799.7
Qu     217116 E=     -405.8411519404 steps=  511 RMS= 0.68040E-03 Markov E=    -405.8411249     t=   866801.2
Qu     217117 E=     -376.8582565149 steps= 1527 RMS= 0.63237E-03 Markov E=    -405.8411519     t=   866807.1
Qu     217118 E=     -405.8411436578 steps=  593 RMS= 0.92506E-03 Markov E=    -405.8411519     t=   866809.0
Qu     217119 E=     -399.0704136263 steps=  820 RMS= 0.97874E-03 Markov E=    -405.8411437     t=   866811.9
Qu     217120 E=     -404.9599650719 steps=  506 RMS= 0.94956E-03 Markov E=    -405.8411437     t=   866813.4
Qu     217121 E=     -405.8411123008 steps=  462 RMS= 0.95928E-03 Markov E=    -405.8411437     t=   866814.7
Qu     217122 E=     -406.1242014663 steps=  830 RMS= 0.65216E-03 Markov E=    -405.8411123     t=   866817.7
Qu     217123 E=     -399.3188091593 steps=  640 RMS= 0.93816E-03 Markov E=    -406.1242015     t=   866819.8
Qu     217124 E=     -398.2629088799 steps=  533 RMS= 0.96588E-03 Markov E=    -406.1242015     t=   866821.4
Qu     217125 E=     -406.1241435453 steps=  529 RMS= 0.95284E-03 Markov E=    -406.1242015     t=   866823.1
Qu     217126 E=     -406.1605311251 steps=  676 RMS= 0.68638E-03 Markov E=    -406.1241435     t=   866825.3
Qu     217127 E=     -406.1241898947 steps=  611 RMS= 0.84089E-03 Markov E=    -406.1605311     t=   866827.3
Qu     217128 E=     -401.9979123404 steps=  881 RMS= 0.74004E-03 Markov E=    -406.1241899     t=   866830.5
Qu     217129 E=     -405.2227621491 steps=  833 RMS= 0.89017E-03 Markov E=    -406.1241899     t=   866833.5
Qu     217130 E=     -405.2227681361 steps=  499 RMS= 0.84353E-03 Markov E=    -405.2227621     t=   866835.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217131  did not converge
Qu     217131 E=   940237.6463189983 steps= 7686 RMS= 0.13213     Markov E=    -405.2227681     t=   866878.2
Qu     217132 E=     -382.8829785153 steps= 1162 RMS= 0.67156E-03 Markov E=    -405.2227681     t=   866883.5
Qu     217133 E=     -405.2421108704 steps=  684 RMS= 0.97634E-03 Markov E=    -405.2227681     t=   866886.1
Qu     217134 E=     -405.2227716723 steps=  530 RMS= 0.98520E-03 Markov E=    -405.2421109     t=   866888.0
Qu     217135 E=     -405.2227553941 steps=  464 RMS= 0.89745E-03 Markov E=    -405.2227717     t=   866889.5
Qu     217136 E=     3266.2165920851 steps=  577 RMS= 0.88143E-03 Markov E=    -405.2227554     t=   866891.6
Qu     217137 E=     -374.1288087658 steps=  860 RMS= 0.91205E-03 Markov E=    -405.2227554     t=   866895.1
Qu     217138 E=     -405.2227270909 steps=  476 RMS= 0.87847E-03 Markov E=    -405.2227554     t=   866896.6
Qu     217139 E=     -389.2808734883 steps=  613 RMS= 0.85258E-03 Markov E=    -405.2227271     t=   866898.9
Qu     217140 E=     -405.2227190584 steps=  527 RMS= 0.90720E-03 Markov E=    -405.2227271     t=   866900.8
Qu     217141 E=     -392.7819070338 steps=  693 RMS= 0.97922E-03 Markov E=    -405.2227191     t=   866903.5
Qu     217142 E=     -405.2930882255 steps=  715 RMS= 0.79755E-03 Markov E=    -405.2227191     t=   866906.3
Qu     217143 E=     -393.8194782668 steps=  593 RMS= 0.95115E-03 Markov E=    -405.2930882     t=   866908.4
Qu     217144 E=     -405.2212415965 steps=  913 RMS= 0.82756E-03 Markov E=    -405.2930882     t=   866912.3
Qu     217145 E=     -405.2227327830 steps=  707 RMS= 0.72205E-03 Markov E=    -405.2212416     t=   866915.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217146  did not converge
Qu     217146 E=     2087.0623711693 steps=  991 RMS= 0.89298E-02 Markov E=    -405.2227328     t=   866919.5
Qu     217147 E=     -405.2227728771 steps=  520 RMS= 0.90417E-03 Markov E=    -405.2227328     t=   866921.3
Qu     217148 E=     3267.0802195195 steps=  495 RMS= 0.87390E-03 Markov E=    -405.2227729     t=   866923.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217149  did not converge
Qu     217149 E=   612300.5832068559 steps= 5144 RMS= 0.15229E-01 Markov E=    -405.2227729     t=   866951.4
Qu     217150 E=     -396.3405378971 steps=  872 RMS= 0.91324E-03 Markov E=    -405.2227729     t=   866955.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     217151 E=     -396.6030643222 steps=  716 RMS= 0.79354E-03 Markov E=    -405.2227729     t=   866957.9
Qu     217152 E=     -399.1417567382 steps=  952 RMS= 0.85052E-03 Markov E=    -405.2227729     t=   866962.0
Qu     217153 E=     -405.2226886472 steps=  642 RMS= 0.99654E-03 Markov E=    -405.2227729     t=   866964.5
WARNING - Quench  217154  did not converge
Qu     217154 E=   971820.3033072195 steps=10000 RMS=  3.5259     Markov E=    -405.2226886     t=   867019.1
Qu     217155 E=     -405.2538520127 steps=  678 RMS= 0.91353E-03 Markov E=    -405.2226886     t=   867021.7
Qu     217156 E=     -405.2227135142 steps=  692 RMS= 0.74799E-03 Markov E=    -405.2538520     t=   867024.4
Qu     217157 E=     -390.0933746667 steps=  860 RMS= 0.62183E-03 Markov E=    -405.2227135     t=   867027.8
Qu     217158 E=     -400.0929300754 steps=  664 RMS= 0.68983E-03 Markov E=    -405.2227135     t=   867030.4
Qu     217159 E=     -405.2227319374 steps=  487 RMS= 0.99663E-03 Markov E=    -405.2227135     t=   867032.0
Qu     217160 E=     -405.2227569275 steps=  642 RMS= 0.78045E-03 Markov E=    -405.2227319     t=   867034.5
Qu     217161 E=     -405.2227839764 steps= 1188 RMS= 0.65579E-03 Markov E=    -405.2227569     t=   867039.8
Qu     217162 E=     -400.5232984620 steps=  516 RMS= 0.79932E-03 Markov E=    -405.2227840     t=   867041.6
Qu     217163 E=     -388.8102345437 steps=  834 RMS= 0.82845E-03 Markov E=    -405.2227840     t=   867045.1
Qu     217164 E=     -405.2227588947 steps=  630 RMS= 0.75122E-03 Markov E=    -405.2227840     t=   867047.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217165  did not converge
Qu     217165 E=     -405.2518140657 steps=  988 RMS= 0.94447E-02 Markov E=    -405.2227589     t=   867052.0
Qu     217166 E=     -393.7820441395 steps=  696 RMS= 0.96287E-03 Markov E=    -405.2518141     t=   867054.8
Qu     217167 E=     -400.6378217854 steps=  718 RMS= 0.74289E-03 Markov E=    -405.2518141     t=   867057.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217168  did not converge
Qu     217168 E=   562168.8644346673 steps= 5981 RMS= 0.20698E-01 Markov E=    -405.2518141     t=   867089.5
Qu     217169 E=     -382.4005647226 steps=  742 RMS= 0.66868E-03 Markov E=    -405.2518141     t=   867092.2
Qu     217170 E=     -395.4329884809 steps=  622 RMS= 0.85966E-03 Markov E=    -405.2518141     t=   867094.5
Qu     217171 E=     -399.3241597041 steps=  601 RMS= 0.74973E-03 Markov E=    -405.2518141     t=   867096.8
Qu     217172 E=     -384.9904339444 steps=  822 RMS= 0.76208E-03 Markov E=    -405.2518141     t=   867100.1
Qu     217173 E=     -399.0698681077 steps=  460 RMS= 0.96646E-03 Markov E=    -405.2518141     t=   867101.6
Qu     217174 E=     -394.9935007352 steps=  935 RMS= 0.52704E-03 Markov E=    -405.2518141     t=   867105.6
Qu     217175 E=     -379.1065081425 steps=  721 RMS= 0.93839E-03 Markov E=    -405.2518141     t=   867108.5
Qu     217176 E=     -405.2227735636 steps=  467 RMS= 0.85118E-03 Markov E=    -405.2518141     t=   867110.0
Qu     217177 E=     3330.7865971958 steps=  867 RMS= 0.90981E-03 Markov E=    -405.2227736     t=   867113.7
Qu     217178 E=     -405.2227432261 steps=  567 RMS= 0.99872E-03 Markov E=    -405.2227736     t=   867115.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217179  did not converge
Qu     217179 E=     -371.9030416521 steps=  994 RMS= 0.35582E-01 Markov E=    -405.2227432     t=   867120.1
Qu     217180 E=     -405.1496646398 steps=  644 RMS= 0.94777E-03 Markov E=    -405.2227432     t=   867122.5
Qu     217181 E=     -405.2227545006 steps=  440 RMS= 0.90604E-03 Markov E=    -405.1496646     t=   867123.9
WARNING - Quench  217182  did not converge
Qu     217182 E=  1063521.5879533530 steps=10000 RMS= 0.13300E-01 Markov E=    -405.2227545     t=   867178.8
Qu     217183 E=     -383.8422821952 steps=  682 RMS= 0.72702E-03 Markov E=    -405.2227545     t=   867181.5
Qu     217184 E=     -405.2227415323 steps=  461 RMS= 0.93357E-03 Markov E=    -405.2227545     t=   867183.0
Qu     217185 E=     -405.2227643637 steps=  442 RMS= 0.75668E-03 Markov E=    -405.2227415     t=   867184.4
Qu     217186 E=     -405.1287131467 steps=  721 RMS= 0.74294E-03 Markov E=    -405.2227644     t=   867187.2
Qu     217187 E=     -405.2227331277 steps=  651 RMS= 0.93284E-03 Markov E=    -405.1287131     t=   867189.8
Qu     217188 E=     -405.2246096588 steps=  634 RMS= 0.81313E-03 Markov E=    -405.2227331     t=   867192.2
Qu     217189 E=     -405.2227069476 steps=  567 RMS= 0.82563E-03 Markov E=    -405.2246097     t=   867194.2
Qu     217190 E=     3265.8069331034 steps=  605 RMS= 0.85691E-03 Markov E=    -405.2227069     t=   867196.5
Qu     217191 E=     -393.8193943782 steps=  651 RMS= 0.91588E-03 Markov E=    -405.2227069     t=   867199.1
Qu     217192 E=     -375.4765325368 steps= 1076 RMS= 0.90744E-03 Markov E=    -405.2227069     t=   867203.6
Qu     217193 E=     2095.8596120416 steps=  889 RMS= 0.93789E-03 Markov E=    -405.2227069     t=   867207.4
Qu     217194 E=     -405.2225918132 steps=  504 RMS= 0.97989E-03 Markov E=    -405.2227069     t=   867209.1
Qu     217195 E=     -369.4793056723 steps= 1013 RMS= 0.67235E-03 Markov E=    -405.2225918     t=   867213.4
Qu     217196 E=     -405.2227623447 steps=  686 RMS= 0.90940E-03 Markov E=    -405.2225918     t=   867216.1
Qu     217197 E=     -392.7819302127 steps=  683 RMS= 0.89087E-03 Markov E=    -405.2227623     t=   867218.8
Qu     217198 E=     -405.2226939832 steps=  447 RMS= 0.97236E-03 Markov E=    -405.2227623     t=   867220.2
Qu     217199 E=     -405.2226424712 steps=  768 RMS= 0.90581E-03 Markov E=    -405.2226940     t=   867223.3
Qu     217200 E=     -405.2059317348 steps=  721 RMS= 0.92577E-03 Markov E=    -405.2226425     t=   867226.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     217201 E=     -405.2227134552 steps=  605 RMS= 0.87139E-03 Markov E=    -405.2059317     t=   867228.5
Qu     217202 E=     -397.3924343489 steps=  613 RMS= 0.77000E-03 Markov E=    -405.2227135     t=   867230.7
Qu     217203 E=     -405.2227600105 steps=  497 RMS= 0.84427E-03 Markov E=    -405.2227135     t=   867232.4
Qu     217204 E=     -396.3175750007 steps=  581 RMS= 0.98896E-03 Markov E=    -405.2227600     t=   867234.5
Qu     217205 E=     -405.2521854821 steps=  621 RMS= 0.99166E-03 Markov E=    -405.2227600     t=   867236.8
Qu     217206 E=     -405.2227530620 steps=  507 RMS= 0.94934E-03 Markov E=    -405.2521855     t=   867238.6
Qu     217207 E=     -405.2227664006 steps=  489 RMS= 0.93532E-03 Markov E=    -405.2227531     t=   867240.2
Qu     217208 E=     -405.2769611324 steps=  604 RMS= 0.87101E-03 Markov E=    -405.2227664     t=   867242.4
Qu     217209 E=     -396.3803900364 steps=  603 RMS= 0.96268E-03 Markov E=    -405.2769611     t=   867244.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217210  did not converge
Qu     217210 E=  1027424.4883443060 steps= 8108 RMS= 0.40267E-01 Markov E=    -405.2769611     t=   867289.1
Qu     217211 E=     -379.2882055464 steps=  633 RMS= 0.78559E-03 Markov E=    -405.2769611     t=   867291.5
Qu     217212 E=     -365.7998640899 steps=  684 RMS= 0.64013E-03 Markov E=    -405.2769611     t=   867294.2
Qu     217213 E=     -382.5067513699 steps= 1094 RMS= 0.83133E-03 Markov E=    -405.2769611     t=   867299.0
Qu     217214 E=     -394.2211886103 steps=  790 RMS= 0.85835E-03 Markov E=    -405.2769611     t=   867302.2
Qu     217215 E=     -405.2227202015 steps=  483 RMS= 0.99924E-03 Markov E=    -405.2769611     t=   867303.8
Qu     217216 E=     -400.7097929136 steps=  609 RMS= 0.98028E-03 Markov E=    -405.2227202     t=   867306.2
Qu     217217 E=     -405.2228208955 steps=  494 RMS= 0.77946E-03 Markov E=    -405.2227202     t=   867307.9
Qu     217218 E=     -403.9841729054 steps=  697 RMS= 0.94036E-03 Markov E=    -405.2228209     t=   867310.6
Qu     217219 E=     -404.0300805278 steps=  548 RMS= 0.80275E-03 Markov E=    -403.9841729     t=   867312.6
Qu     217220 E=     -373.0320671015 steps= 1078 RMS= 0.70953E-03 Markov E=    -404.0300805     t=   867317.4
Qu     217221 E=     -404.8785276212 steps=  464 RMS= 0.92142E-03 Markov E=    -404.0300805     t=   867318.9
Qu     217222 E=     -404.8785132466 steps=  699 RMS= 0.90336E-03 Markov E=    -404.8785276     t=   867321.7
Qu     217223 E=     -404.8785368256 steps=  538 RMS= 0.87216E-03 Markov E=    -404.8785132     t=   867323.6
Qu     217224 E=     -392.7619828295 steps=  707 RMS= 0.76526E-03 Markov E=    -404.8785368     t=   867326.3
Qu     217225 E=     -396.7183075341 steps=  954 RMS= 0.84994E-03 Markov E=    -404.8785368     t=   867330.3
Qu     217226 E=     -404.8784732086 steps=  571 RMS= 0.97315E-03 Markov E=    -404.8785368     t=   867332.4
Qu     217227 E=     -386.1497284753 steps=  412 RMS= 0.98571E-03 Markov E=    -404.8784732     t=   867333.8
Qu     217228 E=     -395.0290963248 steps=  720 RMS= 0.94928E-03 Markov E=    -404.8784732     t=   867336.6
Qu     217229 E=     -384.3812727981 steps=  922 RMS= 0.99038E-03 Markov E=    -404.8784732     t=   867340.6
Qu     217230 E=     -404.8785303677 steps=  446 RMS= 0.82805E-03 Markov E=    -404.8784732     t=   867342.0
Qu     217231 E=     -398.0424405554 steps=  733 RMS= 0.90291E-03 Markov E=    -404.8785304     t=   867344.9
Qu     217232 E=     -392.2469347995 steps=  476 RMS= 0.92653E-03 Markov E=    -404.8785304     t=   867346.5
WARNING - Quench  217233  did not converge
Qu     217233 E=  1032260.2347648790 steps=10000 RMS=  2.4401     Markov E=    -404.8785304     t=   867401.7
Qu     217234 E=     -404.9118255832 steps=  679 RMS= 0.59406E-03 Markov E=    -404.8785304     t=   867404.3
Qu     217235 E=     -398.4037461096 steps=  745 RMS= 0.82674E-03 Markov E=    -404.9118256     t=   867407.3
Qu     217236 E=     -387.6584893082 steps=  798 RMS= 0.77549E-03 Markov E=    -404.9118256     t=   867410.5
Qu     217237 E=     -404.8785461987 steps=  621 RMS= 0.99615E-03 Markov E=    -404.9118256     t=   867412.9
Qu     217238 E=     -404.8785444871 steps=  583 RMS= 0.90510E-03 Markov E=    -404.8785462     t=   867415.0
Qu     217239 E=     -394.9676242490 steps=  707 RMS= 0.74841E-03 Markov E=    -404.8785445     t=   867417.8
Qu     217240 E=     -372.8369152885 steps= 1010 RMS= 0.70336E-03 Markov E=    -404.8785445     t=   867422.1
Qu     217241 E=     -398.0423701222 steps=  638 RMS= 0.88096E-03 Markov E=    -404.8785445     t=   867424.6
Qu     217242 E=     -395.1455515661 steps=  555 RMS= 0.88086E-03 Markov E=    -404.8785445     t=   867426.6
Qu     217243 E=     -404.8785117874 steps=  421 RMS= 0.85369E-03 Markov E=    -404.8785445     t=   867427.9
Qu     217244 E=     -381.2579990314 steps=  721 RMS= 0.93382E-03 Markov E=    -404.8785118     t=   867430.6
Qu     217245 E=     -404.8785542683 steps=  552 RMS= 0.85678E-03 Markov E=    -404.8785118     t=   867432.6
Qu     217246 E=     -397.9878031429 steps=  652 RMS= 0.94682E-03 Markov E=    -404.8785543     t=   867435.1
Qu     217247 E=     -392.1572521373 steps=  577 RMS= 0.74505E-03 Markov E=    -404.8785543     t=   867437.2
Qu     217248 E=     -404.8785565695 steps=  597 RMS= 0.63587E-03 Markov E=    -404.8785543     t=   867439.5
Qu     217249 E=     -384.3788824756 steps= 1016 RMS= 0.68890E-03 Markov E=    -404.8785566     t=   867443.8
Qu     217250 E=     -363.4329969160 steps=  650 RMS= 0.98987E-03 Markov E=    -404.8785566     t=   867446.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     217251 E=     -376.8708500919 steps=  979 RMS= 0.71494E-03 Markov E=    -404.8785566     t=   867450.5
Qu     217252 E=     -384.7384377632 steps=  913 RMS= 0.77100E-03 Markov E=    -404.8785566     t=   867454.4
Qu     217253 E=     -394.2171374634 steps=  827 RMS= 0.92953E-03 Markov E=    -404.8785566     t=   867457.9
Qu     217254 E=     -387.7517128759 steps=  900 RMS= 0.97929E-03 Markov E=    -404.8785566     t=   867461.7
Qu     217255 E=     -391.2008682271 steps=  648 RMS= 0.96697E-03 Markov E=    -404.8785566     t=   867464.2
Qu     217256 E=     -390.4944365741 steps=  978 RMS= 0.97016E-03 Markov E=    -404.8785566     t=   867468.5
Qu     217257 E=     -404.8252175495 steps=  621 RMS= 0.93581E-03 Markov E=    -404.8785566     t=   867470.9
Qu     217258 E=     2085.2129997715 steps= 1071 RMS= 0.67456E-03 Markov E=    -404.8252175     t=   867475.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217259  did not converge
Qu     217259 E=  1027422.6892415530 steps= 6102 RMS= 0.15303E-01 Markov E=    -404.8252175     t=   867508.9
Qu     217260 E=     -402.6736356166 steps=  675 RMS= 0.98336E-03 Markov E=    -404.8252175     t=   867511.5
Qu     217261 E=     3271.4482644782 steps= 1112 RMS= 0.99434E-03 Markov E=    -402.6736356     t=   867516.5
Qu     217262 E=     -404.8251706932 steps=  841 RMS= 0.82149E-03 Markov E=    -402.6736356     t=   867520.1
Qu     217263 E=     -403.9238977432 steps=  575 RMS= 0.99316E-03 Markov E=    -404.8251707     t=   867522.2
Qu     217264 E=     -404.8251912035 steps=  437 RMS= 0.76600E-03 Markov E=    -404.8251707     t=   867523.5
Qu     217265 E=     -394.9010921830 steps=  675 RMS= 0.88389E-03 Markov E=    -404.8251912     t=   867526.1
Qu     217266 E=     2081.8844173658 steps=  938 RMS= 0.87889E-03 Markov E=    -404.8251912     t=   867530.0
Qu     217267 E=     -404.8252438941 steps=  942 RMS= 0.61334E-03 Markov E=    -404.8251912     t=   867534.1
Qu     217268 E=     -381.7961181830 steps=  769 RMS= 0.96132E-03 Markov E=    -404.8252439     t=   867537.0
Qu     217269 E=     -404.0590057378 steps=  859 RMS= 0.86154E-03 Markov E=    -404.8252439     t=   867540.6
Qu     217270 E=     -386.3279484510 steps=  627 RMS= 0.76917E-03 Markov E=    -404.0590057     t=   867543.0
Qu     217271 E=     -401.8351026672 steps=  763 RMS= 0.69582E-03 Markov E=    -404.0590057     t=   867546.0
Qu     217272 E=     -374.1623732070 steps=  876 RMS= 0.98871E-03 Markov E=    -401.8351027     t=   867549.6
Qu     217273 E=     -397.1578361105 steps=  729 RMS= 0.93176E-03 Markov E=    -401.8351027     t=   867552.4
Qu     217274 E=     -398.1588690057 steps= 1008 RMS= 0.98752E-03 Markov E=    -401.8351027     t=   867556.9
Qu     217275 E=     -404.1606535194 steps= 1107 RMS= 0.98003E-03 Markov E=    -401.8351027     t=   867561.9
Qu     217276 E=     2971.6155915080 steps=  803 RMS= 0.71160E-03 Markov E=    -404.1606535     t=   867565.3
Qu     217277 E=     -404.1606368545 steps=  456 RMS= 0.96619E-03 Markov E=    -404.1606535     t=   867566.8
Qu     217278 E=     -389.7228633255 steps=  765 RMS= 0.95034E-03 Markov E=    -404.1606369     t=   867570.0
Qu     217279 E=     -404.1606530373 steps=  450 RMS= 0.99384E-03 Markov E=    -404.1606369     t=   867571.4
Qu     217280 E=     -400.4520759122 steps=  735 RMS= 0.86011E-03 Markov E=    -404.1606530     t=   867574.4
Qu     217281 E=     -377.9691542613 steps=  500 RMS= 0.99794E-03 Markov E=    -404.1606530     t=   867576.0
Qu     217282 E=     -380.9214073680 steps=  603 RMS= 0.98699E-03 Markov E=    -404.1606530     t=   867578.2
Qu     217283 E=     -404.1606482250 steps=  813 RMS= 0.89673E-03 Markov E=    -404.1606530     t=   867581.7
Qu     217284 E=     -402.1286686036 steps=  630 RMS= 0.93612E-03 Markov E=    -404.1606482     t=   867584.1
Qu     217285 E=     -393.0975991449 steps=  584 RMS= 0.98110E-03 Markov E=    -404.1606482     t=   867586.2
Qu     217286 E=     -404.1606507793 steps=  397 RMS= 0.89045E-03 Markov E=    -404.1606482     t=   867587.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217287  did not converge
Qu     217287 E=     -368.8181104444 steps=  995 RMS= 0.46474E-02 Markov E=    -404.1606508     t=   867591.9
Qu     217288 E=     -392.7128781585 steps=  886 RMS= 0.72626E-03 Markov E=    -404.1606508     t=   867595.7
Qu     217289 E=     -400.5517958062 steps=  769 RMS= 0.89131E-03 Markov E=    -404.1606508     t=   867598.9
Qu     217290 E=     -386.2552854731 steps= 1134 RMS= 0.98809E-03 Markov E=    -404.1606508     t=   867604.0
Qu     217291 E=     -393.0503185419 steps=  667 RMS= 0.57011E-03 Markov E=    -404.1606508     t=   867606.6
Qu     217292 E=     -404.1606142305 steps=  485 RMS= 0.80054E-03 Markov E=    -404.1606508     t=   867608.3
Qu     217293 E=     -391.6675226993 steps=  774 RMS= 0.92327E-03 Markov E=    -404.1606142     t=   867611.5
Qu     217294 E=     -404.1606399959 steps=  418 RMS= 0.93758E-03 Markov E=    -404.1606142     t=   867612.8
Qu     217295 E=     -404.1420760500 steps=  592 RMS= 0.86289E-03 Markov E=    -404.1606400     t=   867615.0
Qu     217296 E=     -390.7110468075 steps=  719 RMS= 0.69238E-03 Markov E=    -404.1420761     t=   867617.9
Qu     217297 E=     -396.5795374850 steps=  684 RMS= 0.87389E-03 Markov E=    -404.1420761     t=   867620.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217298  did not converge
Qu     217298 E=     -382.5932018042 steps=  995 RMS=  1.7889     Markov E=    -404.1420761     t=   867624.9
Qu     217299 E=     -392.7336112077 steps=  786 RMS= 0.70643E-03 Markov E=    -404.1420761     t=   867628.2
Qu     217300 E=     -392.1828377764 steps=  803 RMS= 0.94057E-03 Markov E=    -404.1420761     t=   867631.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     217301 E=     -404.1511430166 steps=  474 RMS= 0.91993E-03 Markov E=    -404.1420761     t=   867633.3
Qu     217302 E=     -381.0101750983 steps=  695 RMS= 0.86275E-03 Markov E=    -404.1511430     t=   867635.8
Qu     217303 E=     -404.1511377937 steps=  486 RMS= 0.87005E-03 Markov E=    -404.1511430     t=   867637.4
Qu     217304 E=     -401.4027856384 steps=  578 RMS= 0.95501E-03 Markov E=    -404.1511378     t=   867639.6
Qu     217305 E=     -397.2494786423 steps=  755 RMS= 0.96158E-03 Markov E=    -401.4027856     t=   867642.6
Qu     217306 E=     -401.2447577168 steps=  891 RMS= 0.89713E-03 Markov E=    -401.4027856     t=   867646.4
Qu     217307 E=     -401.4028107482 steps=  444 RMS= 0.92067E-03 Markov E=    -401.2447577     t=   867647.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217308  did not converge
Qu     217308 E=   400975.4243889969 steps= 8008 RMS= 0.34590E-02 Markov E=    -401.4028107     t=   867692.3
Qu     217309 E=     -401.4028039738 steps=  486 RMS= 0.99290E-03 Markov E=    -401.4028107     t=   867694.0
Qu     217310 E=     -385.0858663743 steps=  909 RMS= 0.94635E-03 Markov E=    -401.4028040     t=   867697.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217311  did not converge
Qu     217311 E=  1958742.8048911490 steps=  181 RMS=  227.12     Markov E=    -401.4028040     t=   867698.7
Qu     217312 E=     -382.9442474521 steps=  763 RMS= 0.84520E-03 Markov E=    -401.4028040     t=   867701.9
Qu     217313 E=     -391.5714661406 steps=  698 RMS= 0.96430E-03 Markov E=    -401.4028040     t=   867704.6
Qu     217314 E=     -396.0282684514 steps=  834 RMS= 0.82094E-03 Markov E=    -401.4028040     t=   867708.0
Qu     217315 E=     -394.4954616022 steps=  587 RMS= 0.79838E-03 Markov E=    -401.4028040     t=   867710.2
Qu     217316 E=     -377.6132417372 steps=  872 RMS= 0.74599E-03 Markov E=    -401.4028040     t=   867713.9
Qu     217317 E=     -390.2027877539 steps=  580 RMS= 0.71633E-03 Markov E=    -401.4028040     t=   867716.0
Qu     217318 E=     -401.4031931187 steps=  491 RMS= 0.82873E-03 Markov E=    -401.4028040     t=   867717.6
WARNING - Quench  217319  did not converge
Qu     217319 E=   976183.8999657589 steps=10000 RMS=  7.3988     Markov E=    -401.4031931     t=   867771.6
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217320  did not converge
Qu     217320 E=   414823.5936404380 steps= 8300 RMS= 0.37957E-02 Markov E=    -401.4031931     t=   867817.3
Qu     217321 E=     -401.4028051825 steps=  534 RMS= 0.63221E-03 Markov E=    -401.4031931     t=   867819.2
Qu     217322 E=     -401.4027580174 steps=  494 RMS= 0.99996E-03 Markov E=    -401.4028052     t=   867820.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217323  did not converge
Qu     217323 E=  5603579.8694141190 steps=  186 RMS=  1045.4     Markov E=    -401.4027580     t=   867822.1
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
THR  10 in SEG  1 has undergone CA inversion. IICD=   111
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     217324 E=     -400.3095700774 steps=  610 RMS= 0.87059E-03 Markov E=    -401.4027580     t=   867824.4
Qu     217325 E=     -397.1366454731 steps=  810 RMS= 0.99518E-03 Markov E=    -401.4027580     t=   867827.9
Qu     217326 E=     -402.3275672881 steps= 1014 RMS= 0.81505E-03 Markov E=    -401.4027580     t=   867832.4
Qu     217327 E=     -387.3105654007 steps=  827 RMS= 0.87516E-03 Markov E=    -402.3275673     t=   867835.8
Qu     217328 E=     -406.2561986397 steps=  511 RMS= 0.78136E-03 Markov E=    -402.3275673     t=   867837.6
Qu     217329 E=     -401.2891714090 steps=  590 RMS= 0.81319E-03 Markov E=    -406.2561986     t=   867839.7
Qu     217330 E=     -402.5826599179 steps=  780 RMS= 0.85069E-03 Markov E=    -406.2561986     t=   867842.9
Qu     217331 E=     -406.2566511631 steps=  739 RMS= 0.93877E-03 Markov E=    -406.2561986     t=   867845.9
Qu     217332 E=     -397.0385316022 steps=  596 RMS= 0.82276E-03 Markov E=    -406.2566512     t=   867848.1
Qu     217333 E=     -396.6581270639 steps=  893 RMS= 0.84572E-03 Markov E=    -406.2566512     t=   867851.7
Qu     217334 E=     -406.2567190699 steps=  614 RMS= 0.93784E-03 Markov E=    -406.2566512     t=   867854.0
Qu     217335 E=     -398.2435181827 steps=  698 RMS= 0.97190E-03 Markov E=    -406.2567191     t=   867856.6
Qu     217336 E=     -403.3003303532 steps=  607 RMS= 0.90562E-03 Markov E=    -406.2567191     t=   867858.9
Qu     217337 E=     -399.9977374137 steps=  646 RMS= 0.79538E-03 Markov E=    -406.2567191     t=   867861.4
Qu     217338 E=     -400.6980537260 steps=  479 RMS= 0.93708E-03 Markov E=    -406.2567191     t=   867863.0
Qu     217339 E=     -391.8590042118 steps=  593 RMS= 0.93247E-03 Markov E=    -406.2567191     t=   867865.1
Qu     217340 E=     -400.4407013172 steps=  746 RMS= 0.74871E-03 Markov E=    -406.2567191     t=   867868.1
Qu     217341 E=     -406.2566821475 steps=  462 RMS= 0.93550E-03 Markov E=    -406.2567191     t=   867869.6
Qu     217342 E=     -397.2156678213 steps=  696 RMS= 0.88984E-03 Markov E=    -406.2566821     t=   867872.3
Qu     217343 E=     -396.1004722469 steps=  526 RMS= 0.93833E-03 Markov E=    -406.2566821     t=   867874.2
Qu     217344 E=     -395.3252025730 steps=  586 RMS= 0.98124E-03 Markov E=    -406.2566821     t=   867876.4
Qu     217345 E=     -406.2566946923 steps=  646 RMS= 0.80731E-03 Markov E=    -406.2566821     t=   867878.8
Qu     217346 E=     -406.2567628015 steps=  592 RMS= 0.95295E-03 Markov E=    -406.2566947     t=   867881.0
Qu     217347 E=     -402.6409406501 steps=  847 RMS= 0.75521E-03 Markov E=    -406.2567628     t=   867884.4
Qu     217348 E=     -406.2567083181 steps=  392 RMS= 0.87340E-03 Markov E=    -406.2567628     t=   867885.6
Qu     217349 E=     -406.2567070535 steps=  486 RMS= 0.85760E-03 Markov E=    -406.2567083     t=   867887.2
WARNING - Quench  217350  did not converge
Qu     217350 E=  1008028.2279129750 steps=10000 RMS= 0.95544E-01 Markov E=    -406.2567071     t=   867941.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   51.3102 Temperature is now:    1.5000
Qu     217351 E=   148497.8097803478 steps= 5153 RMS= 0.72172E-03 Markov E=    -406.2567071     t=   867968.0
Qu     217352 E=     -375.4659537614 steps=  935 RMS= 0.84711E-03 Markov E=    -406.2567071     t=   867971.9
Qu     217353 E=     -406.2566647210 steps=  448 RMS= 0.89377E-03 Markov E=    -406.2567071     t=   867973.4
Qu     217354 E=     -398.5014062675 steps=  968 RMS= 0.96761E-03 Markov E=    -406.2566647     t=   867977.6
Qu     217355 E=     -406.2567367013 steps=  755 RMS= 0.91574E-03 Markov E=    -406.2566647     t=   867980.7
Qu     217356 E=     -391.2861220332 steps=  580 RMS= 0.91456E-03 Markov E=    -406.2567367     t=   867982.8
Qu     217357 E=     -375.9366286739 steps=  956 RMS= 0.81747E-03 Markov E=    -406.2567367     t=   867986.8
Qu     217358 E=     -398.1535398334 steps=  429 RMS= 0.75476E-03 Markov E=    -406.2567367     t=   867988.1
Qu     217359 E=     -395.5895614879 steps=  746 RMS= 0.97297E-03 Markov E=    -406.2567367     t=   867991.2
Qu     217360 E=     -377.3829521834 steps= 1017 RMS= 0.82397E-03 Markov E=    -406.2567367     t=   867995.2
Qu     217361 E=     -369.1973508551 steps=  830 RMS= 0.92017E-03 Markov E=    -406.2567367     t=   867998.7
Qu     217362 E=     -403.3003740273 steps=  507 RMS= 0.85736E-03 Markov E=    -406.2567367     t=   868000.5
Qu     217363 E=     -406.2567060455 steps=  381 RMS= 0.95857E-03 Markov E=    -406.2567367     t=   868001.6
Qu     217364 E=     -369.7648264639 steps=  875 RMS= 0.89580E-03 Markov E=    -406.2567060     t=   868005.4
Qu     217365 E=     -405.6248731337 steps=  964 RMS= 0.88651E-03 Markov E=    -406.2567060     t=   868009.6
Qu     217366 E=     -406.2567216224 steps=  565 RMS= 0.71813E-03 Markov E=    -405.6248731     t=   868011.6
Qu     217367 E=     -405.2332118925 steps=  587 RMS= 0.97229E-03 Markov E=    -406.2567216     t=   868013.8
Qu     217368 E=     -405.2331959680 steps=  372 RMS= 0.94332E-03 Markov E=    -405.2332119     t=   868014.9
Qu     217369 E=     -400.6562668522 steps=  732 RMS= 0.91811E-03 Markov E=    -405.2331960     t=   868017.9
Qu     217370 E=     -405.6256532189 steps=  728 RMS= 0.95434E-03 Markov E=    -405.2331960     t=   868020.8
Qu     217371 E=     2082.5039121498 steps=  729 RMS= 0.88523E-03 Markov E=    -405.6256532     t=   868023.7
Qu     217372 E=     -388.4273199253 steps=  650 RMS= 0.85886E-03 Markov E=    -405.6256532     t=   868026.2
Qu     217373 E=     3283.2187608137 steps=  944 RMS= 0.81763E-03 Markov E=    -405.6256532     t=   868030.1
Qu     217374 E=   148618.5578824124 steps= 4960 RMS= 0.91169E-03 Markov E=    -405.6256532     t=   868055.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217375  did not converge
Qu     217375 E=     -403.1759238443 steps=  994 RMS=  32.474     Markov E=    -405.6256532     t=   868060.1
Qu     217376 E=     -389.6469121302 steps=  743 RMS= 0.97606E-03 Markov E=    -405.6256532     t=   868063.0
Qu     217377 E=     -401.0042921590 steps=  499 RMS= 0.72105E-03 Markov E=    -405.6256532     t=   868064.7
Qu     217378 E=     -375.1374155207 steps=  692 RMS= 0.91191E-03 Markov E=    -405.6256532     t=   868067.5
Qu     217379 E=     -397.9290858898 steps=  567 RMS= 0.81054E-03 Markov E=    -405.6256532     t=   868069.5
Qu     217380 E=     -389.7034674609 steps=  747 RMS= 0.91764E-03 Markov E=    -405.6256532     t=   868072.4
Qu     217381 E=     -390.8900187458 steps=  750 RMS= 0.73888E-03 Markov E=    -405.6256532     t=   868075.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217382  did not converge
Qu     217382 E=   417516.4221474000 steps= 7484 RMS= 0.12434E-01 Markov E=    -405.6256532     t=   868115.9
Qu     217383 E=     -391.5253727679 steps=  778 RMS= 0.95558E-03 Markov E=    -405.6256532     t=   868119.0
Qu     217384 E=     -399.5207113647 steps=  549 RMS= 0.94987E-03 Markov E=    -405.6256532     t=   868120.9
Qu     217385 E=     -405.4614787029 steps=  896 RMS= 0.97975E-03 Markov E=    -405.6256532     t=   868124.6
Qu     217386 E=     -394.1575020764 steps=  574 RMS= 0.77717E-03 Markov E=    -405.4614787     t=   868126.7
WARNING - Quench  217387  did not converge
Qu     217387 E=  1066014.1966609980 steps=10000 RMS=  6.1222     Markov E=    -405.4614787     t=   868181.0
Qu     217388 E=     -409.9883658320 steps=  401 RMS= 0.98219E-03 Markov E=    -405.4614787     t=   868182.2
Qu     217389 E=     -408.6278071817 steps= 1035 RMS= 0.51387E-03 Markov E=    -409.9883658     t=   868186.7
Qu     217390 E=     -387.3963197303 steps= 1213 RMS= 0.95789E-03 Markov E=    -409.9883658     t=   868192.2
Qu     217391 E=     -407.4374500809 steps=  539 RMS= 0.94305E-03 Markov E=    -409.9883658     t=   868194.1
Qu     217392 E=     -409.7501241080 steps=  971 RMS= 0.81958E-03 Markov E=    -409.9883658     t=   868198.3
Qu     217393 E=     -406.7549956876 steps=  405 RMS= 0.92223E-03 Markov E=    -409.7501241     t=   868199.5
Qu     217394 E=   147637.9102322444 steps= 4355 RMS= 0.81728E-03 Markov E=    -409.7501241     t=   868222.7
Qu     217395 E=     -409.7120212298 steps=  416 RMS= 0.93912E-03 Markov E=    -409.7501241     t=   868224.0
Qu     217396 E=     -381.3520476911 steps=  755 RMS= 0.91250E-03 Markov E=    -409.7120212     t=   868227.1
Qu     217397 E=     -408.9506126368 steps=  477 RMS= 0.98803E-03 Markov E=    -409.7120212     t=   868228.7
Qu     217398 E=     -394.3809062210 steps=  597 RMS= 0.68940E-03 Markov E=    -409.7120212     t=   868230.9
Qu     217399 E=     -381.8236541301 steps=  670 RMS= 0.93336E-03 Markov E=    -409.7120212     t=   868233.5
Qu     217400 E=     -394.9628438656 steps=  513 RMS= 0.95691E-03 Markov E=    -409.7120212     t=   868235.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   48.8668 Temperature is now:    1.5000
Qu     217401 E=     -394.0340337058 steps=  657 RMS= 0.98772E-03 Markov E=    -409.7120212     t=   868237.8
Qu     217402 E=     2077.1687677859 steps=  804 RMS= 0.47385E-03 Markov E=    -409.7120212     t=   868241.1
Qu     217403 E=     -402.0126795052 steps=  653 RMS= 0.98791E-03 Markov E=    -409.7120212     t=   868243.5
Qu     217404 E=     -409.7120678861 steps=  349 RMS= 0.93390E-03 Markov E=    -409.7120212     t=   868244.5
Qu     217405 E=     -405.9485293693 steps=  890 RMS= 0.78628E-03 Markov E=    -409.7120679     t=   868248.2
Qu     217406 E=     -403.6051802140 steps=  489 RMS= 0.89665E-03 Markov E=    -409.7120679     t=   868249.9
Qu     217407 E=     -407.2280819650 steps=  654 RMS= 0.74762E-03 Markov E=    -409.7120679     t=   868252.4
Qu     217408 E=     -410.5032147637 steps=  514 RMS= 0.98036E-03 Markov E=    -409.7120679     t=   868254.1
Qu     217409 E=     -393.0621059026 steps=  481 RMS= 0.96507E-03 Markov E=    -410.5032148     t=   868255.7
Qu     217410 E=     -408.0672407013 steps=  392 RMS= 0.93907E-03 Markov E=    -410.5032148     t=   868256.9
Qu     217411 E=     -405.5086930454 steps=  397 RMS= 0.94769E-03 Markov E=    -408.0672407     t=   868258.1
Qu     217412 E=     -407.9048872784 steps=  457 RMS= 0.93826E-03 Markov E=    -408.0672407     t=   868259.5
Qu     217413 E=     -391.3074559694 steps=  443 RMS= 0.83509E-03 Markov E=    -407.9048873     t=   868261.0
Qu     217414 E=     -394.0318778787 steps=  526 RMS= 0.97903E-03 Markov E=    -407.9048873     t=   868262.7
Qu     217415 E=     -392.0304866455 steps=  565 RMS= 0.88721E-03 Markov E=    -407.9048873     t=   868264.7
Qu     217416 E=     -404.9717067306 steps=  606 RMS= 0.84052E-03 Markov E=    -407.9048873     t=   868267.0
Qu     217417 E=     2078.3754323441 steps=  895 RMS= 0.97727E-03 Markov E=    -407.9048873     t=   868270.8
Qu     217418 E=     2784.2040925165 steps=  853 RMS= 0.96830E-03 Markov E=    -407.9048873     t=   868274.4
Qu     217419 E=     -391.9101210642 steps=  854 RMS= 0.49862E-03 Markov E=    -407.9048873     t=   868278.0
Qu     217420 E=     2074.9226318634 steps=  630 RMS= 0.90180E-03 Markov E=    -407.9048873     t=   868280.4
Qu     217421 E=     -413.6244259510 steps=  681 RMS= 0.76428E-03 Markov E=    -407.9048873     t=   868283.1
Qu     217422 E=     -394.4305052327 steps=  822 RMS= 0.58851E-03 Markov E=    -413.6244260     t=   868286.5
Qu     217423 E=     2981.5387031638 steps=  784 RMS= 0.96627E-03 Markov E=    -413.6244260     t=   868289.7
Qu     217424 E=     -415.4399077672 steps=  386 RMS= 0.93638E-03 Markov E=    -413.6244260     t=   868290.8
Qu     217425 E=     -408.4034896029 steps=  659 RMS= 0.96823E-03 Markov E=    -415.4399078     t=   868293.4
Qu     217426 E=     -405.2765621722 steps=  539 RMS= 0.89350E-03 Markov E=    -415.4399078     t=   868295.3
Qu     217427 E=     -410.2273248767 steps=  421 RMS= 0.87976E-03 Markov E=    -415.4399078     t=   868296.6
Qu     217428 E=     -386.2675258639 steps= 1163 RMS= 0.86945E-03 Markov E=    -415.4399078     t=   868301.8
Qu     217429 E=     -415.4398761573 steps=  444 RMS= 0.91628E-03 Markov E=    -415.4399078     t=   868303.2
Qu     217430 E=     -405.2765959281 steps=  552 RMS= 0.93352E-03 Markov E=    -415.4398762     t=   868305.1
Qu     217431 E=     -367.9311352229 steps=  771 RMS= 0.79125E-03 Markov E=    -415.4398762     t=   868308.1
Qu     217432 E=     -389.8232053536 steps=  554 RMS= 0.75259E-03 Markov E=    -415.4398762     t=   868310.1
Qu     217433 E=     -415.4398997345 steps=  533 RMS= 0.81197E-03 Markov E=    -415.4398762     t=   868312.0
Qu     217434 E=     -408.9750232732 steps=  454 RMS= 0.91813E-03 Markov E=    -415.4398997     t=   868313.4
Qu     217435 E=     -402.3685441108 steps=  843 RMS= 0.69110E-03 Markov E=    -415.4398997     t=   868316.9
Qu     217436 E=     -405.2227759173 steps=  487 RMS= 0.99977E-03 Markov E=    -415.4398997     t=   868318.5
Qu     217437 E=     -415.4398167317 steps=  292 RMS= 0.87397E-03 Markov E=    -415.4398997     t=   868319.3
Qu     217438 E=     -395.8853688050 steps=  513 RMS= 0.92041E-03 Markov E=    -415.4398167     t=   868321.0
Qu     217439 E=     -398.0902194129 steps=  437 RMS= 0.96349E-03 Markov E=    -415.4398167     t=   868322.3
WARNING - Quench  217440  did not converge
Qu     217440 E=   971342.9933826765 steps=10000 RMS= 0.67839E-01 Markov E=    -415.4398167     t=   868377.2
Qu     217441 E=     -415.4398905772 steps=  645 RMS= 0.99966E-03 Markov E=    -415.4398167     t=   868379.7
Qu     217442 E=     -373.8382830818 steps= 1004 RMS= 0.93752E-03 Markov E=    -415.4398906     t=   868384.2
Qu     217443 E=     -389.8781823899 steps=  666 RMS= 0.96194E-03 Markov E=    -415.4398906     t=   868386.6
Qu     217444 E=     -416.2283974111 steps=  351 RMS= 0.89191E-03 Markov E=    -415.4398906     t=   868387.6
Qu     217445 E=     -393.0987515144 steps=  543 RMS= 0.95837E-03 Markov E=    -416.2283974     t=   868389.6
Qu     217446 E=     -391.8733028523 steps=  643 RMS= 0.76110E-03 Markov E=    -416.2283974     t=   868392.1
Qu     217447 E=     -417.8824171873 steps=  305 RMS= 0.95897E-03 Markov E=    -416.2283974     t=   868392.9
Qu     217448 E=     -374.7710166429 steps=  697 RMS= 0.98919E-03 Markov E=    -417.8824172     t=   868395.6
Qu     217449 E=     -409.3439431562 steps=  405 RMS= 0.75185E-03 Markov E=    -417.8824172     t=   868396.8
Qu     217450 E=     -388.4670999205 steps=  669 RMS= 0.95964E-03 Markov E=    -417.8824172     t=   868399.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   46.5398 Temperature is now:    1.5000
Qu     217451 E=     -390.4829201789 steps=  622 RMS= 0.84972E-03 Markov E=    -417.8824172     t=   868401.6
Qu     217452 E=     -417.8824263862 steps=  360 RMS= 0.90661E-03 Markov E=    -417.8824172     t=   868402.6
Qu     217453 E=     -413.0219406321 steps=  422 RMS= 0.93644E-03 Markov E=    -417.8824264     t=   868403.9
Qu     217454 E=     -415.3319693222 steps=  479 RMS= 0.93601E-03 Markov E=    -417.8824264     t=   868405.5
Qu     217455 E=     -406.3796935734 steps=  701 RMS= 0.94610E-03 Markov E=    -417.8824264     t=   868408.3
Qu     217456 E=     -386.4943085597 steps=  822 RMS= 0.77497E-03 Markov E=    -417.8824264     t=   868411.7
Qu     217457 E=     -391.8572752720 steps=  797 RMS= 0.92724E-03 Markov E=    -417.8824264     t=   868415.1
Qu     217458 E=     -396.3079337500 steps=  703 RMS= 0.98774E-03 Markov E=    -417.8824264     t=   868418.0
Qu     217459 E=     -411.3646655928 steps=  416 RMS= 0.86111E-03 Markov E=    -417.8824264     t=   868419.3
Qu     217460 E=     -406.6947482799 steps=  392 RMS= 0.85064E-03 Markov E=    -417.8824264     t=   868420.5
Qu     217461 E=     2070.4045535956 steps=  383 RMS= 0.87161E-03 Markov E=    -417.8824264     t=   868421.6
Qu     217462 E=     -413.0314036711 steps=  490 RMS= 0.95246E-03 Markov E=    -417.8824264     t=   868423.3
Qu     217463 E=     -405.6292466552 steps=  374 RMS= 0.89512E-03 Markov E=    -417.8824264     t=   868424.4
Qu     217464 E=     -397.9578688527 steps=  714 RMS= 0.90258E-03 Markov E=    -417.8824264     t=   868427.1
Qu     217465 E=     -404.8664088807 steps=  451 RMS= 0.85194E-03 Markov E=    -417.8824264     t=   868428.6
Qu     217466 E=     -399.9629112862 steps=  647 RMS= 0.86477E-03 Markov E=    -417.8824264     t=   868431.0
Qu     217467 E=     -384.3450561356 steps=  966 RMS= 0.91380E-03 Markov E=    -417.8824264     t=   868435.1
Qu     217468 E=     -400.3605290970 steps=  775 RMS= 0.58094E-03 Markov E=    -417.8824264     t=   868438.3
Qu     217469 E=     -400.4560833995 steps=  514 RMS= 0.97051E-03 Markov E=    -417.8824264     t=   868440.1
Qu     217470 E=     -415.2960130777 steps=  488 RMS= 0.86443E-03 Markov E=    -417.8824264     t=   868441.8
Qu     217471 E=     -378.2283633682 steps=  986 RMS= 0.89444E-03 Markov E=    -417.8824264     t=   868446.1
Qu     217472 E=     -399.8024634431 steps=  570 RMS= 0.86135E-03 Markov E=    -417.8824264     t=   868448.1
Qu     217473 E=     -402.9173708571 steps=  772 RMS= 0.54737E-03 Markov E=    -417.8824264     t=   868451.2
Qu     217474 E=     -397.2745704459 steps=  545 RMS= 0.98358E-03 Markov E=    -417.8824264     t=   868453.2
Qu     217475 E=     -411.1551911159 steps=  613 RMS= 0.99545E-03 Markov E=    -417.8824264     t=   868455.5
Qu     217476 E=     -386.7709885321 steps=  684 RMS= 0.86424E-03 Markov E=    -417.8824264     t=   868458.1
Qu     217477 E=     -409.0914126597 steps=  589 RMS= 0.99843E-03 Markov E=    -417.8824264     t=   868460.3
Qu     217478 E=     -403.6047653010 steps=  590 RMS= 0.72712E-03 Markov E=    -417.8824264     t=   868462.5
Qu     217479 E=     -399.8774165107 steps=  559 RMS= 0.94107E-03 Markov E=    -417.8824264     t=   868464.5
Qu     217480 E=     -413.7875221668 steps=  551 RMS= 0.95670E-03 Markov E=    -417.8824264     t=   868466.5
Qu     217481 E=     -401.7277877640 steps=  843 RMS= 0.84718E-03 Markov E=    -417.8824264     t=   868470.0
Qu     217482 E=     -417.8824202601 steps=  372 RMS= 0.81005E-03 Markov E=    -417.8824264     t=   868471.0
Qu     217483 E=     -414.5039057085 steps=  451 RMS= 0.86081E-03 Markov E=    -417.8824203     t=   868472.5
Qu     217484 E=     -404.3946841648 steps=  566 RMS= 0.89851E-03 Markov E=    -417.8824203     t=   868474.6
Qu     217485 E=     -409.6922049026 steps=  456 RMS= 0.85947E-03 Markov E=    -417.8824203     t=   868476.1
Qu     217486 E=     -381.8059866036 steps= 1085 RMS= 0.98637E-03 Markov E=    -417.8824203     t=   868480.9
Qu     217487 E=     -416.0263695666 steps=  447 RMS= 0.96638E-03 Markov E=    -417.8824203     t=   868482.3
Qu     217488 E=     -403.5192619019 steps=  490 RMS= 0.90774E-03 Markov E=    -417.8824203     t=   868484.0
Qu     217489 E=     -413.0313971752 steps=  411 RMS= 0.95721E-03 Markov E=    -417.8824203     t=   868485.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217490  did not converge
Qu     217490 E=   405442.8831422715 steps= 8850 RMS= 0.14580E-01 Markov E=    -417.8824203     t=   868534.5
Qu     217491 E=     -383.6906544779 steps=  897 RMS= 0.97919E-03 Markov E=    -417.8824203     t=   868538.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217492  did not converge
Qu     217492 E=   405146.9592169102 steps= 5946 RMS= 0.97515E-02 Markov E=    -417.8824203     t=   868570.8
Qu     217493 E=     2074.4454747006 steps=  962 RMS= 0.87236E-03 Markov E=    -417.8824203     t=   868574.9
Qu     217494 E=     3311.1163312209 steps= 1212 RMS= 0.93292E-03 Markov E=    -417.8824203     t=   868580.4
Qu     217495 E=     -406.8990448423 steps=  814 RMS= 0.80524E-03 Markov E=    -417.8824203     t=   868583.8
Qu     217496 E=     -415.3319639065 steps=  344 RMS= 0.99652E-03 Markov E=    -417.8824203     t=   868584.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217497  did not converge
Qu     217497 E=   557935.4999822847 steps= 7327 RMS= 0.13794E-01 Markov E=    -417.8824203     t=   868624.1
Qu     217498 E=     -403.6511047595 steps=  620 RMS= 0.94656E-03 Markov E=    -417.8824203     t=   868626.5
Qu     217499 E=     -413.0314140157 steps=  577 RMS= 0.83870E-03 Markov E=    -417.8824203     t=   868628.6
Qu     217500 E=     -406.6767236718 steps=  359 RMS= 0.91681E-03 Markov E=    -417.8824203     t=   868629.6
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     217501 E=     -415.2888914999 steps=  387 RMS= 0.74737E-03 Markov E=    -417.8824203     t=   868630.8
Qu     217502 E=     -403.7931680915 steps=  771 RMS= 0.79929E-03 Markov E=    -417.8824203     t=   868634.0
Qu     217503 E=     -397.8802232836 steps=  736 RMS= 0.57057E-03 Markov E=    -417.8824203     t=   868637.0
Qu     217504 E=     -406.4785429994 steps=  736 RMS= 0.82974E-03 Markov E=    -417.8824203     t=   868639.8
Qu     217505 E=     -409.7647835269 steps=  370 RMS= 0.92328E-03 Markov E=    -417.8824203     t=   868640.9
Qu     217506 E=     -417.8824032794 steps=  330 RMS= 0.93033E-03 Markov E=    -417.8824203     t=   868641.8
Qu     217507 E=     -414.9256618318 steps=  349 RMS= 0.93126E-03 Markov E=    -417.8824033     t=   868642.8
Qu     217508 E=     -414.6351562440 steps=  425 RMS= 0.94647E-03 Markov E=    -417.8824033     t=   868644.1
Qu     217509 E=     -388.9064970080 steps=  873 RMS= 0.77701E-03 Markov E=    -417.8824033     t=   868647.8
Qu     217510 E=     -417.1351203168 steps=  336 RMS= 0.93614E-03 Markov E=    -417.8824033     t=   868648.7
Qu     217511 E=     -411.9923609393 steps=  469 RMS= 0.94596E-03 Markov E=    -417.1351203     t=   868650.3
Qu     217512 E=     -417.1500024035 steps=  333 RMS= 0.95153E-03 Markov E=    -417.1351203     t=   868651.2
Qu     217513 E=     -400.6951502893 steps=  535 RMS= 0.90954E-03 Markov E=    -417.1500024     t=   868653.1
Qu     217514 E=     -417.1500145586 steps=  334 RMS= 0.89943E-03 Markov E=    -417.1500024     t=   868654.0
Qu     217515 E=     -399.5472437320 steps=  927 RMS= 0.82944E-03 Markov E=    -417.1500146     t=   868658.0
Qu     217516 E=     -397.6172420872 steps=  798 RMS= 0.91388E-03 Markov E=    -417.1500146     t=   868661.3
Qu     217517 E=     -395.0708551613 steps=  529 RMS= 0.77425E-03 Markov E=    -417.1500146     t=   868663.2
Qu     217518 E=     -393.1826638408 steps=  761 RMS= 0.84698E-03 Markov E=    -417.1500146     t=   868666.3
Qu     217519 E=     -408.9902912296 steps=  638 RMS= 0.94480E-03 Markov E=    -417.1500146     t=   868668.8
Qu     217520 E=     -412.0184223315 steps=  366 RMS= 0.87946E-03 Markov E=    -417.1500146     t=   868669.9
Qu     217521 E=     -403.0226989545 steps=  391 RMS= 0.95090E-03 Markov E=    -417.1500146     t=   868671.0
Qu     217522 E=     -400.8338660267 steps=  688 RMS= 0.71789E-03 Markov E=    -417.1500146     t=   868673.7
Qu     217523 E=     -411.4762175787 steps=  669 RMS= 0.98921E-03 Markov E=    -417.1500146     t=   868676.3
Qu     217524 E=     -394.3961011866 steps= 1082 RMS= 0.63289E-03 Markov E=    -417.1500146     t=   868681.2
Qu     217525 E=     -392.4498990006 steps=  597 RMS= 0.83787E-03 Markov E=    -417.1500146     t=   868683.3
Qu     217526 E=     -401.4621017153 steps=  588 RMS= 0.94679E-03 Markov E=    -417.1500146     t=   868685.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217527  did not converge
Qu     217527 E=   972336.6126793263 steps= 9179 RMS= 0.31629E-01 Markov E=    -417.1500146     t=   868735.6
Qu     217528 E=     -417.1499939152 steps=  373 RMS= 0.88946E-03 Markov E=    -417.1500146     t=   868736.7
Qu     217529 E=     -400.5941407791 steps=  372 RMS= 0.98822E-03 Markov E=    -417.1499939     t=   868737.7
Qu     217530 E=     -408.0605399472 steps=  548 RMS= 0.83783E-03 Markov E=    -417.1499939     t=   868739.7
Qu     217531 E=     -415.3319738311 steps=  448 RMS= 0.85402E-03 Markov E=    -417.1499939     t=   868741.1
Qu     217532 E=     -413.9047568386 steps=  354 RMS= 0.84695E-03 Markov E=    -417.1499939     t=   868742.1
Qu     217533 E=     -395.8448415820 steps=  498 RMS= 0.89788E-03 Markov E=    -417.1499939     t=   868743.8
Qu     217534 E=     -417.1500228781 steps=  400 RMS= 0.90846E-03 Markov E=    -417.1499939     t=   868745.0
Qu     217535 E=     -401.4008005498 steps=  661 RMS= 0.93034E-03 Markov E=    -417.1500229     t=   868747.5
Qu     217536 E=     -402.1445692583 steps=  631 RMS= 0.73052E-03 Markov E=    -417.1500229     t=   868749.8
Qu     217537 E=     -411.9440304763 steps=  427 RMS= 0.92488E-03 Markov E=    -417.1500229     t=   868751.1
WARNING - Quench  217538  did not converge
Qu     217538 E=   416577.4753004390 steps=10000 RMS= 0.18871     Markov E=    -417.1500229     t=   868805.6
Qu     217539 E=     -411.5568715592 steps=  620 RMS= 0.93229E-03 Markov E=    -417.1500229     t=   868808.0
Qu     217540 E=     -417.1500219127 steps=  542 RMS= 0.96353E-03 Markov E=    -417.1500229     t=   868809.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217541  did not converge
Qu     217541 E=   400976.4406298189 steps= 9179 RMS= 0.55573E-02 Markov E=    -417.1500219     t=   868860.3
Qu     217542 E=     -387.6660094241 steps=  945 RMS= 0.64929E-03 Markov E=    -417.1500219     t=   868864.3
Qu     217543 E=     -402.1369455679 steps=  699 RMS= 0.63273E-03 Markov E=    -417.1500219     t=   868867.1
Qu     217544 E=     -389.4287051943 steps=  879 RMS= 0.92889E-03 Markov E=    -417.1500219     t=   868870.7
Qu     217545 E=     -413.9172194094 steps=  411 RMS= 0.96354E-03 Markov E=    -417.1500219     t=   868871.9
Qu     217546 E=     -414.7746135911 steps=  681 RMS= 0.99388E-03 Markov E=    -417.1500219     t=   868874.5
Qu     217547 E=     -403.9794554955 steps=  515 RMS= 0.90999E-03 Markov E=    -417.1500219     t=   868876.3
Qu     217548 E=     -406.8034143724 steps=  488 RMS= 0.90758E-03 Markov E=    -417.1500219     t=   868877.9
Qu     217549 E=     -399.7264349510 steps=  482 RMS= 0.94212E-03 Markov E=    -417.1500219     t=   868879.4
Qu     217550 E=     -401.4007690531 steps=  648 RMS= 0.97712E-03 Markov E=    -417.1500219     t=   868881.9
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     217551 E=     -407.2799613921 steps=  609 RMS= 0.97247E-03 Markov E=    -417.1500219     t=   868884.2
Qu     217552 E=     -416.1207167530 steps=  356 RMS= 0.98491E-03 Markov E=    -417.1500219     t=   868885.2
Qu     217553 E=     -393.8122362342 steps=  610 RMS= 0.52669E-03 Markov E=    -416.1207168     t=   868887.5
Qu     217554 E=     -416.1207293861 steps=  587 RMS= 0.79792E-03 Markov E=    -416.1207168     t=   868889.7
Qu     217555 E=     -414.3540133873 steps=  349 RMS= 0.93430E-03 Markov E=    -416.1207294     t=   868890.7
Qu     217556 E=     -393.4598920100 steps=  713 RMS= 0.94321E-03 Markov E=    -414.3540134     t=   868893.4
Qu     217557 E=     -414.3540227182 steps=  391 RMS= 0.88601E-03 Markov E=    -414.3540134     t=   868894.6
Qu     217558 E=     -394.4198183328 steps=  600 RMS= 0.86135E-03 Markov E=    -414.3540227     t=   868896.8
Qu     217559 E=     -403.6177139258 steps=  416 RMS= 0.90369E-03 Markov E=    -414.3540227     t=   868898.1
Qu     217560 E=     -407.4193714133 steps=  507 RMS= 0.99087E-03 Markov E=    -414.3540227     t=   868899.8
Qu     217561 E=     -398.4108863174 steps=  497 RMS= 0.97659E-03 Markov E=    -414.3540227     t=   868901.5
Qu     217562 E=     -414.3508639848 steps=  471 RMS= 0.84056E-03 Markov E=    -414.3540227     t=   868903.0
Qu     217563 E=     -386.8702608676 steps=  759 RMS= 0.82037E-03 Markov E=    -414.3508640     t=   868906.1
Qu     217564 E=     -397.3931125128 steps=  357 RMS= 0.98974E-03 Markov E=    -414.3508640     t=   868907.1
Qu     217565 E=     -412.0614596279 steps=  549 RMS= 0.93702E-03 Markov E=    -414.3508640     t=   868909.0
Qu     217566 E=     -397.2816532245 steps=  587 RMS= 0.99008E-03 Markov E=    -414.3508640     t=   868911.1
Qu     217567 E=     -410.5016016432 steps=  431 RMS= 0.90927E-03 Markov E=    -414.3508640     t=   868912.5
WARNING - Quench  217568  did not converge
Qu     217568 E=  1027435.6345642430 steps=10000 RMS=  5.0826     Markov E=    -414.3508640     t=   868967.0
Qu     217569 E=     -413.4929382743 steps=  411 RMS= 0.89059E-03 Markov E=    -414.3508640     t=   868968.3
Qu     217570 E=     -393.2561211771 steps=  677 RMS= 0.56407E-03 Markov E=    -414.3508640     t=   868970.9
Qu     217571 E=     -410.6473619969 steps=  413 RMS= 0.64276E-03 Markov E=    -414.3508640     t=   868972.2
Qu     217572 E=     -394.2899557622 steps=  800 RMS= 0.84417E-03 Markov E=    -414.3508640     t=   868975.3
Qu     217573 E=     -399.8440686063 steps=  741 RMS= 0.82993E-03 Markov E=    -414.3508640     t=   868978.3
Qu     217574 E=     -410.4167931623 steps=  290 RMS= 0.93380E-03 Markov E=    -414.3508640     t=   868979.1
Qu     217575 E=     -398.0323293173 steps=  456 RMS= 0.92161E-03 Markov E=    -414.3508640     t=   868980.5
Qu     217576 E=     -407.8175531051 steps=  399 RMS= 0.86555E-03 Markov E=    -414.3508640     t=   868981.7
Qu     217577 E=     -396.1995733353 steps=  439 RMS= 0.91873E-03 Markov E=    -414.3508640     t=   868983.1
Qu     217578 E=     -410.3131549839 steps=  544 RMS= 0.94628E-03 Markov E=    -414.3508640     t=   868985.0
Qu     217579 E=     -407.3527775172 steps=  636 RMS= 0.92088E-03 Markov E=    -414.3508640     t=   868987.5
Qu     217580 E=     -413.3100984319 steps=  333 RMS= 0.84422E-03 Markov E=    -414.3508640     t=   868988.4
Qu     217581 E=     -413.3100958653 steps=  430 RMS= 0.99215E-03 Markov E=    -414.3508640     t=   868989.7
Qu     217582 E=     -389.2765483616 steps=  976 RMS= 0.95542E-03 Markov E=    -413.3100959     t=   868993.6
Qu     217583 E=     -416.1207082319 steps=  440 RMS= 0.90018E-03 Markov E=    -413.3100959     t=   868995.0
Qu     217584 E=     -414.3540132592 steps=  374 RMS= 0.96344E-03 Markov E=    -416.1207082     t=   868996.1
Qu     217585 E=     -410.3043325445 steps=  631 RMS= 0.97211E-03 Markov E=    -414.3540133     t=   868998.5
Qu     217586 E=     -391.5030233354 steps=  509 RMS= 0.93155E-03 Markov E=    -414.3540133     t=   869000.3
Qu     217587 E=     -386.7796799186 steps=  773 RMS= 0.95454E-03 Markov E=    -414.3540133     t=   869003.4
Qu     217588 E=     -384.5151283230 steps=  709 RMS= 0.98367E-03 Markov E=    -414.3540133     t=   869006.1
Qu     217589 E=     -410.4017795421 steps=  592 RMS= 0.92758E-03 Markov E=    -414.3540133     t=   869008.3
Qu     217590 E=     -409.0576612551 steps=  424 RMS= 0.89011E-03 Markov E=    -414.3540133     t=   869009.6
Qu     217591 E=     -411.7629729674 steps=  341 RMS= 0.99758E-03 Markov E=    -414.3540133     t=   869010.5
WARNING - Quench  217592  did not converge
Qu     217592 E=   941778.2005259276 steps=10000 RMS=  1.5847     Markov E=    -414.3540133     t=   869065.5
Qu     217593 E=     -382.1543239149 steps=  820 RMS= 0.78488E-03 Markov E=    -414.3540133     t=   869068.9
Qu     217594 E=     -394.1683029413 steps=  896 RMS= 0.99954E-03 Markov E=    -414.3540133     t=   869072.5
Qu     217595 E=     -398.9196407410 steps=  384 RMS= 0.94386E-03 Markov E=    -414.3540133     t=   869073.6
Qu     217596 E=     -401.2864213071 steps=  460 RMS= 0.88575E-03 Markov E=    -414.3540133     t=   869075.1
Qu     217597 E=     -400.8255630348 steps=  609 RMS= 0.80710E-03 Markov E=    -414.3540133     t=   869077.3
Qu     217598 E=     -413.3101089534 steps=  526 RMS= 0.95907E-03 Markov E=    -414.3540133     t=   869079.2
Qu     217599 E=     -410.8654374405 steps=  349 RMS= 0.98891E-03 Markov E=    -413.3101090     t=   869080.1
Qu     217600 E=     -410.8654732007 steps=  372 RMS= 0.92952E-03 Markov E=    -413.3101090     t=   869081.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     217601 E=     -413.3100983378 steps=  321 RMS= 0.94732E-03 Markov E=    -413.3101090     t=   869082.2
Qu     217602 E=     -413.3101036623 steps=  365 RMS= 0.95507E-03 Markov E=    -413.3100983     t=   869083.2
Qu     217603 E=     -413.6396757533 steps=  759 RMS= 0.82811E-03 Markov E=    -413.3101037     t=   869086.2
Qu     217604 E=     -406.4369928043 steps=  603 RMS= 0.98826E-03 Markov E=    -413.6396758     t=   869088.5
Qu     217605 E=     -402.8605849614 steps=  636 RMS= 0.98483E-03 Markov E=    -413.6396758     t=   869090.9
Qu     217606 E=     -414.3540271629 steps=  472 RMS= 0.89425E-03 Markov E=    -413.6396758     t=   869092.8
Qu     217607 E=     -391.5419134029 steps=  947 RMS= 0.72838E-03 Markov E=    -414.3540272     t=   869096.9
WARNING - Quench  217608  did not converge
Qu     217608 E=   972335.7649094296 steps=10000 RMS=  1.0365     Markov E=    -414.3540272     t=   869152.1
Qu     217609 E=     -415.7655585588 steps=  442 RMS= 0.85029E-03 Markov E=    -414.3540272     t=   869153.5
Qu     217610 E=     -387.3829827762 steps=  796 RMS= 0.60332E-03 Markov E=    -415.7655586     t=   869156.8
Qu     217611 E=     -417.7549384621 steps=  490 RMS= 0.84452E-03 Markov E=    -415.7655586     t=   869158.4
Qu     217612 E=     -399.3010692798 steps=  478 RMS= 0.90325E-03 Markov E=    -417.7549385     t=   869160.0
Qu     217613 E=     -416.0229695875 steps=  359 RMS= 0.94424E-03 Markov E=    -417.7549385     t=   869161.0
Qu     217614 E=     -410.0528837619 steps=  512 RMS= 0.83221E-03 Markov E=    -416.0229696     t=   869162.8
Qu     217615 E=     -409.5542707223 steps=  416 RMS= 0.97513E-03 Markov E=    -416.0229696     t=   869164.0
Qu     217616 E=     -417.7568041641 steps=  643 RMS= 0.71408E-03 Markov E=    -416.0229696     t=   869166.5
Qu     217617 E=     -398.5396821498 steps=  443 RMS= 0.87584E-03 Markov E=    -417.7568042     t=   869167.9
Qu     217618 E=     -411.3699945426 steps=  801 RMS= 0.94538E-03 Markov E=    -417.7568042     t=   869171.1
Qu     217619 E=     -415.3787406859 steps=  265 RMS= 0.96808E-03 Markov E=    -417.7568042     t=   869171.8
Qu     217620 E=     -420.0730791212 steps=  370 RMS= 0.90390E-03 Markov E=    -417.7568042     t=   869172.8
Qu     217621 E=     -401.5500798516 steps=  590 RMS= 0.99070E-03 Markov E=    -420.0730791     t=   869175.0
Qu     217622 E=     -390.8930016154 steps=  550 RMS= 0.87147E-03 Markov E=    -420.0730791     t=   869176.8
Qu     217623 E=     -421.4488434305 steps=  270 RMS= 0.96651E-03 Markov E=    -420.0730791     t=   869177.5
Qu     217624 E=     -412.8762601434 steps=  366 RMS= 0.91016E-03 Markov E=    -421.4488434     t=   869178.6
Qu     217625 E=     -394.4493771680 steps=  829 RMS= 0.61439E-03 Markov E=    -421.4488434     t=   869182.0
Qu     217626 E=     -405.2563758742 steps=  558 RMS= 0.98660E-03 Markov E=    -421.4488434     t=   869184.0
Qu     217627 E=     -408.6678921113 steps=  314 RMS= 0.98785E-03 Markov E=    -421.4488434     t=   869184.9
Qu     217628 E=     -401.7365299990 steps=  508 RMS= 0.96084E-03 Markov E=    -421.4488434     t=   869186.6
Qu     217629 E=     1589.5696907827 steps=  703 RMS= 0.84676E-03 Markov E=    -421.4488434     t=   869189.2
Qu     217630 E=     -412.2888072393 steps=  487 RMS= 0.82003E-03 Markov E=    -421.4488434     t=   869190.9
Qu     217631 E=     -411.3060838060 steps=  565 RMS= 0.95561E-03 Markov E=    -421.4488434     t=   869192.9
Qu     217632 E=     -418.9128108959 steps=  523 RMS= 0.83747E-03 Markov E=    -421.4488434     t=   869194.8
Qu     217633 E=     -404.5083709276 steps=  683 RMS= 0.89054E-03 Markov E=    -418.9128109     t=   869197.5
Qu     217634 E=     -418.0605732807 steps=  403 RMS= 0.90333E-03 Markov E=    -418.9128109     t=   869198.7
Qu     217635 E=     -397.7060405773 steps=  372 RMS= 0.78902E-03 Markov E=    -418.9128109     t=   869199.7
Qu     217636 E=     -401.4058836813 steps=  490 RMS= 0.94892E-03 Markov E=    -418.9128109     t=   869201.4
Qu     217637 E=     -416.3984928236 steps=  373 RMS= 0.85955E-03 Markov E=    -418.9128109     t=   869202.5
Qu     217638 E=     -418.4660478296 steps=  483 RMS= 0.94330E-03 Markov E=    -418.9128109     t=   869204.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217639  did not converge
Qu     217639 E=   972334.9778534834 steps= 6516 RMS= 0.25353E-01 Markov E=    -418.4660478     t=   869239.8
Qu     217640 E=     -418.4660162752 steps=  304 RMS= 0.98858E-03 Markov E=    -418.4660478     t=   869240.6
Qu     217641 E=     -416.3332713935 steps=  376 RMS= 0.97733E-03 Markov E=    -418.4660163     t=   869241.8
Qu     217642 E=     -416.3332795400 steps=  431 RMS= 0.93817E-03 Markov E=    -416.3332714     t=   869243.1
Qu     217643 E=     -416.3842902594 steps=  484 RMS= 0.95813E-03 Markov E=    -416.3332795     t=   869244.7
Qu     217644 E=     -417.6292613045 steps=  779 RMS= 0.93668E-03 Markov E=    -416.3842903     t=   869248.0
Qu     217645 E=     -393.7285032843 steps=  786 RMS= 0.89424E-03 Markov E=    -417.6292613     t=   869251.3
Qu     217646 E=     -381.7318192761 steps=  751 RMS= 0.88605E-03 Markov E=    -417.6292613     t=   869254.4
Qu     217647 E=     -413.7711051358 steps=  408 RMS= 0.90678E-03 Markov E=    -417.6292613     t=   869255.6
Qu     217648 E=     -414.5035115810 steps=  492 RMS= 0.95945E-03 Markov E=    -417.6292613     t=   869257.3
Qu     217649 E=     -417.6292409200 steps=  278 RMS= 0.93158E-03 Markov E=    -417.6292613     t=   869258.0
Qu     217650 E=     -404.8923959332 steps=  917 RMS= 0.83338E-03 Markov E=    -417.6292409     t=   869261.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     217651 E=     -405.6619905857 steps=  778 RMS= 0.81589E-03 Markov E=    -417.6292409     t=   869265.1
Qu     217652 E=     -393.8155094615 steps=  572 RMS= 0.77704E-03 Markov E=    -417.6292409     t=   869267.2
Qu     217653 E=     -408.0447933638 steps=  393 RMS= 0.88898E-03 Markov E=    -417.6292409     t=   869268.4
Qu     217654 E=     -412.9560153763 steps=  324 RMS= 0.80180E-03 Markov E=    -417.6292409     t=   869269.2
Qu     217655 E=     -412.9180163250 steps=  464 RMS= 0.71622E-03 Markov E=    -417.6292409     t=   869270.8
Qu     217656 E=     -415.5973950907 steps=  481 RMS= 0.98492E-03 Markov E=    -417.6292409     t=   869272.4
Qu     217657 E=     2923.3712014685 steps=  738 RMS= 0.74145E-03 Markov E=    -417.6292409     t=   869275.3
Qu     217658 E=     -417.6299999921 steps=  625 RMS= 0.92928E-03 Markov E=    -417.6292409     t=   869277.6
Qu     217659 E=     2100.2599608472 steps=  874 RMS= 0.99849E-03 Markov E=    -417.6300000     t=   869281.3
Qu     217660 E=     -397.7337464051 steps= 1016 RMS= 0.95101E-03 Markov E=    -417.6300000     t=   869285.9
Qu     217661 E=     -415.5175614536 steps=  373 RMS= 0.60022E-03 Markov E=    -417.6300000     t=   869287.0
Qu     217662 E=     -417.5747975333 steps=  280 RMS= 0.81027E-03 Markov E=    -417.6300000     t=   869287.7
Qu     217663 E=     -380.3338771033 steps=  822 RMS= 0.71978E-03 Markov E=    -417.5747975     t=   869291.0
Qu     217664 E=     -394.0568187949 steps=  728 RMS= 0.83651E-03 Markov E=    -417.5747975     t=   869293.9
Qu     217665 E=     -380.0247752082 steps=  832 RMS= 0.88389E-03 Markov E=    -417.5747975     t=   869297.1
Qu     217666 E=     -412.9560204372 steps=  340 RMS= 0.88338E-03 Markov E=    -417.5747975     t=   869298.1
Qu     217667 E=     -396.2240831683 steps=  536 RMS= 0.94556E-03 Markov E=    -417.5747975     t=   869300.0
Qu     217668 E=     -417.6375315949 steps=  683 RMS= 0.96705E-03 Markov E=    -417.5747975     t=   869302.7
Qu     217669 E=     -394.0397800215 steps=  760 RMS= 0.76602E-03 Markov E=    -417.6375316     t=   869305.7
Qu     217670 E=     2918.5820673470 steps=  814 RMS= 0.91529E-03 Markov E=    -417.6375316     t=   869309.1
Qu     217671 E=     -414.5035201711 steps=  841 RMS= 0.98222E-03 Markov E=    -417.6375316     t=   869312.6
Qu     217672 E=     -392.9539588955 steps=  583 RMS= 0.92728E-03 Markov E=    -417.6375316     t=   869314.6
Qu     217673 E=     -407.2722554804 steps=  434 RMS= 0.69096E-03 Markov E=    -417.6375316     t=   869316.0
Qu     217674 E=     2969.0294248836 steps=  652 RMS= 0.90540E-03 Markov E=    -417.6375316     t=   869318.5
Qu     217675 E=     -388.8192184317 steps=  443 RMS= 0.72562E-03 Markov E=    -417.6375316     t=   869319.9
Qu     217676 E=     -414.5035011902 steps=  432 RMS= 0.92524E-03 Markov E=    -417.6375316     t=   869321.2
Qu     217677 E=     -404.6395645440 steps=  905 RMS= 0.88263E-03 Markov E=    -417.6375316     t=   869325.1
Qu     217678 E=     2096.2050851327 steps=  453 RMS= 0.98752E-03 Markov E=    -417.6375316     t=   869326.5
Qu     217679 E=     -419.8547308966 steps=  417 RMS= 0.77091E-03 Markov E=    -417.6375316     t=   869327.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217680  did not converge
Qu     217680 E=     -413.1409143209 steps=  979 RMS= 0.71056     Markov E=    -419.8547309     t=   869332.2
Qu     217681 E=     -416.0535724173 steps=  298 RMS= 0.94804E-03 Markov E=    -419.8547309     t=   869332.9
Qu     217682 E=     -395.4235979557 steps=  522 RMS= 0.97915E-03 Markov E=    -419.8547309     t=   869334.7
Qu     217683 E=     -419.8402769862 steps=  649 RMS= 0.91765E-03 Markov E=    -419.8547309     t=   869337.1
Qu     217684 E=     -395.5869051557 steps=  482 RMS= 0.92176E-03 Markov E=    -419.8402770     t=   869338.7
Qu     217685 E=     -400.1881885398 steps=  746 RMS= 0.93342E-03 Markov E=    -419.8402770     t=   869341.7
Qu     217686 E=     -396.8159979531 steps=  622 RMS= 0.82227E-03 Markov E=    -419.8402770     t=   869344.0
Qu     217687 E=     -410.1694448862 steps=  361 RMS= 0.99493E-03 Markov E=    -419.8402770     t=   869345.0
Qu     217688 E=     -410.5462285707 steps=  911 RMS= 0.50028E-03 Markov E=    -419.8402770     t=   869348.9
Qu     217689 E=     -397.7742578998 steps=  792 RMS= 0.74273E-03 Markov E=    -419.8402770     t=   869352.2
Qu     217690 E=     -392.9676698392 steps=  502 RMS= 0.72521E-03 Markov E=    -419.8402770     t=   869353.8
Qu     217691 E=     -416.0413949289 steps=  477 RMS= 0.98645E-03 Markov E=    -419.8402770     t=   869355.4
Qu     217692 E=     -412.1483010448 steps=  440 RMS= 0.90758E-03 Markov E=    -419.8402770     t=   869356.8
Qu     217693 E=     -410.7828621784 steps=  698 RMS= 0.87520E-03 Markov E=    -419.8402770     t=   869359.5
Qu     217694 E=     -415.1938569975 steps=  535 RMS= 0.89388E-03 Markov E=    -419.8402770     t=   869361.4
Qu     217695 E=     -392.5149799317 steps=  483 RMS= 0.96288E-03 Markov E=    -419.8402770     t=   869363.1
Qu     217696 E=     -419.8547235276 steps=  327 RMS= 0.89068E-03 Markov E=    -419.8402770     t=   869363.9
Qu     217697 E=     -398.5133546504 steps=  640 RMS= 0.69450E-03 Markov E=    -419.8547235     t=   869366.3
WARNING - Quench  217698  did not converge
Qu     217698 E=  1027432.8979938150 steps=10000 RMS= 0.94739     Markov E=    -419.8547235     t=   869419.9
Qu     217699 E=     -410.0754319770 steps=  404 RMS= 0.91824E-03 Markov E=    -419.8547235     t=   869421.1
Qu     217700 E=     -419.8547311061 steps=  340 RMS= 0.97740E-03 Markov E=    -419.8547235     t=   869422.1
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     217701 E=     -416.7837847117 steps=  469 RMS= 0.94783E-03 Markov E=    -419.8547311     t=   869423.7
Qu     217702 E=     -413.8010692709 steps=  907 RMS= 0.85968E-03 Markov E=    -419.8547311     t=   869427.6
Qu     217703 E=     -415.3444296249 steps=  450 RMS= 0.84003E-03 Markov E=    -419.8547311     t=   869429.0
Qu     217704 E=     -402.6411505127 steps=  630 RMS= 0.79774E-03 Markov E=    -419.8547311     t=   869431.4
Qu     217705 E=     -412.0919367747 steps=  378 RMS= 0.90270E-03 Markov E=    -419.8547311     t=   869432.5
Qu     217706 E=     -419.8547314687 steps=  374 RMS= 0.87101E-03 Markov E=    -419.8547311     t=   869433.6
Qu     217707 E=     -376.3514951409 steps=  512 RMS= 0.87136E-03 Markov E=    -419.8547315     t=   869435.2
Qu     217708 E=     -398.9936757742 steps=  549 RMS= 0.98091E-03 Markov E=    -419.8547315     t=   869437.2
Qu     217709 E=     -397.0300494702 steps=  501 RMS= 0.88874E-03 Markov E=    -419.8547315     t=   869438.8
Qu     217710 E=     -407.4001324148 steps=  522 RMS= 0.77630E-03 Markov E=    -419.8547315     t=   869440.6
Qu     217711 E=     -407.7790934098 steps=  977 RMS= 0.94075E-03 Markov E=    -419.8547315     t=   869444.7
Qu     217712 E=     -414.9315827035 steps=  684 RMS= 0.95070E-03 Markov E=    -419.8547315     t=   869447.5
Qu     217713 E=     -415.0802559980 steps=  374 RMS= 0.97607E-03 Markov E=    -419.8547315     t=   869448.6
Qu     217714 E=     -397.4102347319 steps=  724 RMS= 0.97641E-03 Markov E=    -419.8547315     t=   869451.4
Qu     217715 E=     -419.8547302752 steps=  404 RMS= 0.94406E-03 Markov E=    -419.8547315     t=   869452.7
Qu     217716 E=     -419.8547248869 steps=  408 RMS= 0.88084E-03 Markov E=    -419.8547303     t=   869453.9
Qu     217717 E=     -419.8547439359 steps=  386 RMS= 0.96275E-03 Markov E=    -419.8547249     t=   869455.1
Qu     217718 E=     -416.0414184873 steps=  547 RMS= 0.96505E-03 Markov E=    -419.8547439     t=   869457.0
Qu     217719 E=     -410.2636976120 steps=  377 RMS= 0.92106E-03 Markov E=    -419.8547439     t=   869458.1
Qu     217720 E=     -416.0414013569 steps=  362 RMS= 0.81478E-03 Markov E=    -419.8547439     t=   869459.2
Qu     217721 E=     -419.8547478512 steps=  386 RMS= 0.92270E-03 Markov E=    -419.8547439     t=   869460.3
Qu     217722 E=     -413.3085444139 steps=  467 RMS= 0.98196E-03 Markov E=    -419.8547479     t=   869461.9
Qu     217723 E=     2102.6303102646 steps=  686 RMS= 0.93065E-03 Markov E=    -419.8547479     t=   869464.5
Qu     217724 E=     -412.0919353590 steps=  467 RMS= 0.99753E-03 Markov E=    -419.8547479     t=   869466.0
Qu     217725 E=     -416.0414196724 steps=  370 RMS= 0.82041E-03 Markov E=    -419.8547479     t=   869467.0
Qu     217726 E=     -405.1870098353 steps=  428 RMS= 0.87597E-03 Markov E=    -419.8547479     t=   869468.4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217727  did not converge
Qu     217727 E=   407350.5153833007 steps= 4224 RMS= 0.19528E-01 Markov E=    -419.8547479     t=   869491.4
Qu     217728 E=     -414.1673875166 steps=  447 RMS= 0.73392E-03 Markov E=    -419.8547479     t=   869492.8
Qu     217729 E=     -416.0414297732 steps=  634 RMS= 0.64682E-03 Markov E=    -419.8547479     t=   869495.2
Qu     217730 E=     -386.5471076507 steps=  895 RMS= 0.65564E-03 Markov E=    -419.8547479     t=   869498.8
Qu     217731 E=     -419.8547180824 steps=  286 RMS= 0.98366E-03 Markov E=    -419.8547479     t=   869499.6
Qu     217732 E=     -408.7076027760 steps=  845 RMS= 0.65903E-03 Markov E=    -419.8547181     t=   869503.1
Qu     217733 E=     -413.2732684042 steps=  618 RMS= 0.92682E-03 Markov E=    -419.8547181     t=   869505.5
Qu     217734 E=     -412.4657940813 steps= 1138 RMS= 0.90239E-03 Markov E=    -419.8547181     t=   869510.6
Qu     217735 E=     -416.0414040344 steps=  428 RMS= 0.85723E-03 Markov E=    -419.8547181     t=   869511.9
Qu     217736 E=     -395.4313065347 steps=  666 RMS= 0.98261E-03 Markov E=    -419.8547181     t=   869514.5
Qu     217737 E=     -408.5389468912 steps=  544 RMS= 0.91366E-03 Markov E=    -419.8547181     t=   869516.4
Qu     217738 E=     -408.6402610970 steps=  772 RMS= 0.85453E-03 Markov E=    -419.8547181     t=   869519.5
Qu     217739 E=     -411.9648071381 steps=  388 RMS= 0.94650E-03 Markov E=    -419.8547181     t=   869520.7
Qu     217740 E=     -390.5155460502 steps=  590 RMS= 0.97794E-03 Markov E=    -419.8547181     t=   869522.8
Qu     217741 E=     -400.5988187063 steps=  810 RMS= 0.86331E-03 Markov E=    -419.8547181     t=   869526.1
Qu     217742 E=     -408.0778165353 steps=  460 RMS= 0.90294E-03 Markov E=    -419.8547181     t=   869527.6
Qu     217743 E=     -419.8547291288 steps=  330 RMS= 0.93773E-03 Markov E=    -419.8547181     t=   869528.5
Qu     217744 E=     -408.5383333868 steps=  514 RMS= 0.70133E-03 Markov E=    -419.8547291     t=   869530.3
Qu     217745 E=     -407.0492929341 steps=  694 RMS= 0.92649E-03 Markov E=    -419.8547291     t=   869533.0
Qu     217746 E=     -419.8546804779 steps=  392 RMS= 0.89198E-03 Markov E=    -419.8547291     t=   869534.1
Qu     217747 E=     -419.8547385481 steps=  546 RMS= 0.98928E-03 Markov E=    -419.8546805     t=   869536.1
Qu     217748 E=     -416.0535766897 steps=  400 RMS= 0.73553E-03 Markov E=    -419.8547385     t=   869537.3
Qu     217749 E=     -416.0414146674 steps=  418 RMS= 0.99930E-03 Markov E=    -416.0535767     t=   869538.6
Qu     217750 E=     3261.8778007737 steps=  761 RMS= 0.51277E-03 Markov E=    -416.0414147     t=   869541.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     217751 E=     -416.0476561337 steps=  533 RMS= 0.98067E-03 Markov E=    -416.0414147     t=   869543.5
Qu     217752 E=     -398.3492086146 steps=  441 RMS= 0.88897E-03 Markov E=    -416.0476561     t=   869544.9
Qu     217753 E=     -410.2637696316 steps=  493 RMS= 0.94169E-03 Markov E=    -416.0476561     t=   869546.5
Qu     217754 E=     -417.6796943416 steps=  417 RMS= 0.85552E-03 Markov E=    -416.0476561     t=   869547.8
Qu     217755 E=     -407.3708858987 steps=  711 RMS= 0.90992E-03 Markov E=    -417.6796943     t=   869550.7
Qu     217756 E=     -395.9478838957 steps=  492 RMS= 0.83212E-03 Markov E=    -417.6796943     t=   869552.3
Qu     217757 E=     -414.2381089976 steps=  617 RMS= 0.93975E-03 Markov E=    -417.6796943     t=   869554.6
Qu     217758 E=     -396.7947885381 steps=  587 RMS= 0.80519E-03 Markov E=    -417.6796943     t=   869556.8
Qu     217759 E=     -396.1062397144 steps=  646 RMS= 0.96107E-03 Markov E=    -417.6796943     t=   869559.2
Qu     217760 E=     -417.6796881218 steps=  407 RMS= 0.86542E-03 Markov E=    -417.6796943     t=   869560.4
Qu     217761 E=     -414.3260281187 steps=  550 RMS= 0.94773E-03 Markov E=    -417.6796881     t=   869562.3
Qu     217762 E=     -412.4177516084 steps=  585 RMS= 0.92544E-03 Markov E=    -417.6796881     t=   869564.5
Qu     217763 E=     -412.3175559870 steps=  683 RMS= 0.98145E-03 Markov E=    -417.6796881     t=   869567.2
Qu     217764 E=     2100.2702465320 steps=  611 RMS= 0.91850E-03 Markov E=    -417.6796881     t=   869569.5
Qu     217765 E=     -399.0372739615 steps=  813 RMS= 0.89513E-03 Markov E=    -417.6796881     t=   869573.0
Qu     217766 E=     -395.2252480697 steps=  686 RMS= 0.84838E-03 Markov E=    -417.6796881     t=   869575.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217767  did not converge
Qu     217767 E=   557863.8200262442 steps= 5626 RMS= 0.39331E-02 Markov E=    -417.6796881     t=   869606.6
Qu     217768 E=     -405.6522770183 steps=  361 RMS= 0.93198E-03 Markov E=    -417.6796881     t=   869607.7
Qu     217769 E=     -414.3573666391 steps=  608 RMS= 0.93691E-03 Markov E=    -417.6796881     t=   869609.9
Qu     217770 E=     -413.2645809561 steps=  583 RMS= 0.87012E-03 Markov E=    -417.6796881     t=   869612.1
Qu     217771 E=     -417.6248120569 steps=  353 RMS= 0.81552E-03 Markov E=    -417.6796881     t=   869613.1
Qu     217772 E=     -413.7517258248 steps=  390 RMS= 0.96110E-03 Markov E=    -417.6248121     t=   869614.3
Qu     217773 E=     -415.4080205156 steps=  483 RMS= 0.91003E-03 Markov E=    -417.6248121     t=   869615.9
WARNING - Quench  217774  did not converge
Qu     217774 E=   977534.7171337769 steps=10000 RMS= 0.75921     Markov E=    -417.6248121     t=   869670.9
Qu     217775 E=     -409.6429709678 steps=  400 RMS= 0.97454E-03 Markov E=    -417.6248121     t=   869672.1
Qu     217776 E=     -395.1096531736 steps=  455 RMS= 0.89493E-03 Markov E=    -417.6248121     t=   869673.5
Qu     217777 E=     -417.8546111877 steps=  441 RMS= 0.87878E-03 Markov E=    -417.6248121     t=   869674.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217778  did not converge
Qu     217778 E=   147666.0807713813 steps= 2508 RMS= 0.70062E-02 Markov E=    -417.8546112     t=   869688.0
Qu     217779 E=     -413.7799506673 steps=  392 RMS= 0.93335E-03 Markov E=    -417.8546112     t=   869689.1
Qu     217780 E=     -400.7890793189 steps=  384 RMS= 0.98252E-03 Markov E=    -417.8546112     t=   869690.3
Qu     217781 E=     -417.8546129486 steps=  532 RMS= 0.91993E-03 Markov E=    -417.8546112     t=   869692.1
Qu     217782 E=     -410.9015980629 steps=  478 RMS= 0.86181E-03 Markov E=    -417.8546129     t=   869693.8
Qu     217783 E=     -417.8545988766 steps=  350 RMS= 0.99618E-03 Markov E=    -417.8546129     t=   869694.8
Qu     217784 E=     1570.6355704426 steps=  508 RMS= 0.89830E-03 Markov E=    -417.8545989     t=   869696.5
Qu     217785 E=     -415.4305304674 steps=  423 RMS= 0.92441E-03 Markov E=    -417.8545989     t=   869697.8
Qu     217786 E=     -393.0577378703 steps=  699 RMS= 0.92488E-03 Markov E=    -417.8545989     t=   869700.5
Qu     217787 E=     -417.8545798434 steps=  300 RMS= 0.98291E-03 Markov E=    -417.8545989     t=   869701.3
Qu     217788 E=     -411.9268554917 steps=  379 RMS= 0.65141E-03 Markov E=    -417.8545798     t=   869702.4
Qu     217789 E=     -413.2443792281 steps=  508 RMS= 0.97447E-03 Markov E=    -417.8545798     t=   869704.2
Qu     217790 E=     -400.1768125625 steps=  672 RMS= 0.71749E-03 Markov E=    -413.2443792     t=   869706.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217791  did not converge
Qu     217791 E=  1006186.7219063020 steps= 6444 RMS= 0.54470E-01 Markov E=    -413.2443792     t=   869741.9
Qu     217792 E=     -411.5006333205 steps=  691 RMS= 0.97008E-03 Markov E=    -413.2443792     t=   869744.6
Qu     217793 E=     -391.4772139844 steps=  887 RMS= 0.61830E-03 Markov E=    -411.5006333     t=   869748.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     217794 E=   432035.6575871875 steps= 8762 RMS= 0.33941E-03 Markov E=    -411.5006333     t=   869796.1
Qu     217795 E=     -402.6926155808 steps=  615 RMS= 0.89554E-03 Markov E=    -411.5006333     t=   869798.3
Qu     217796 E=     -403.1510364021 steps=  594 RMS= 0.92222E-03 Markov E=    -411.5006333     t=   869800.4
Qu     217797 E=     -410.1605653983 steps=  606 RMS= 0.92318E-03 Markov E=    -411.5006333     t=   869802.7
Qu     217798 E=     -410.1600170217 steps=  411 RMS= 0.99261E-03 Markov E=    -410.1605654     t=   869804.0
Qu     217799 E=     -397.7667172013 steps=  981 RMS= 0.86781E-03 Markov E=    -410.1600170     t=   869808.1
Qu     217800 E=     -393.4058036664 steps=  710 RMS= 0.91063E-03 Markov E=    -410.1600170     t=   869810.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     217801 E=     -409.7732127375 steps=  358 RMS= 0.70175E-03 Markov E=    -410.1600170     t=   869811.9
Qu     217802 E=     -409.7731711070 steps=  369 RMS= 0.95611E-03 Markov E=    -409.7732127     t=   869813.0
Qu     217803 E=     -411.3626636606 steps=  434 RMS= 0.95367E-03 Markov E=    -409.7731711     t=   869814.4
Qu     217804 E=     -404.8670671485 steps=  509 RMS= 0.99106E-03 Markov E=    -411.3626637     t=   869816.1
Qu     217805 E=     -408.8433993382 steps=  411 RMS= 0.93379E-03 Markov E=    -411.3626637     t=   869817.4
Qu     217806 E=     -403.9502083264 steps=  530 RMS= 0.92050E-03 Markov E=    -408.8433993     t=   869819.2
Qu     217807 E=     -401.3494748327 steps=  421 RMS= 0.98088E-03 Markov E=    -408.8433993     t=   869820.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217808  did not converge
Qu     217808 E=   419749.6448153399 steps= 7048 RMS= 0.36064E-02 Markov E=    -408.8433993     t=   869858.5
Qu     217809 E=     -403.5420717545 steps=  755 RMS= 0.57786E-03 Markov E=    -408.8433993     t=   869861.5
Qu     217810 E=     -399.6697961657 steps=  496 RMS= 0.74131E-03 Markov E=    -408.8433993     t=   869863.1
Qu     217811 E=     -411.0866789800 steps=  467 RMS= 0.93244E-03 Markov E=    -408.8433993     t=   869864.6
Qu     217812 E=     -398.8011109542 steps=  436 RMS= 0.92807E-03 Markov E=    -411.0866790     t=   869865.9
Qu     217813 E=     -408.2615782707 steps=  458 RMS= 0.92411E-03 Markov E=    -411.0866790     t=   869867.4
Qu     217814 E=     -411.0866383510 steps=  426 RMS= 0.95041E-03 Markov E=    -411.0866790     t=   869868.7
Qu     217815 E=     -408.8433937846 steps=  447 RMS= 0.79983E-03 Markov E=    -411.0866384     t=   869870.1
Qu     217816 E=     -411.0867003962 steps=  651 RMS= 0.87682E-03 Markov E=    -411.0866384     t=   869872.6
Qu     217817 E=     -408.8433674624 steps=  423 RMS= 0.89436E-03 Markov E=    -411.0867004     t=   869873.9
Qu     217818 E=     -410.3160099221 steps=  409 RMS= 0.94407E-03 Markov E=    -411.0867004     t=   869875.2
Qu     217819 E=     -410.8766991156 steps=  403 RMS= 0.89948E-03 Markov E=    -411.0867004     t=   869876.4
Qu     217820 E=     -406.2294629821 steps=  425 RMS= 0.91471E-03 Markov E=    -410.8766991     t=   869877.7
Qu     217821 E=     -398.4312209593 steps=  466 RMS= 0.98811E-03 Markov E=    -410.8766991     t=   869879.2
Qu     217822 E=     -400.0109555970 steps=  585 RMS= 0.98041E-03 Markov E=    -410.8766991     t=   869881.3
Qu     217823 E=     -410.8766878144 steps=  396 RMS= 0.95932E-03 Markov E=    -410.8766991     t=   869882.4
Qu     217824 E=     -408.6437364955 steps=  366 RMS= 0.86020E-03 Markov E=    -410.8766878     t=   869883.5
Qu     217825 E=     -397.8562916145 steps=  612 RMS= 0.96425E-03 Markov E=    -410.8766878     t=   869885.8
Qu     217826 E=     -396.5015453973 steps=  583 RMS= 0.96120E-03 Markov E=    -410.8766878     t=   869887.9
Qu     217827 E=     -410.8767379964 steps=  576 RMS= 0.92701E-03 Markov E=    -410.8766878     t=   869889.9
Qu     217828 E=     -402.5242854165 steps=  599 RMS= 0.98523E-03 Markov E=    -410.8767380     t=   869892.2
Qu     217829 E=     -397.0577872690 steps=  760 RMS= 0.86129E-03 Markov E=    -410.8767380     t=   869895.2
Qu     217830 E=     -410.8766998726 steps=  426 RMS= 0.92079E-03 Markov E=    -410.8767380     t=   869896.5
Qu     217831 E=     -412.4224692515 steps=  691 RMS= 0.95558E-03 Markov E=    -410.8766999     t=   869899.2
Qu     217832 E=     -391.2341923305 steps=  579 RMS= 0.97783E-03 Markov E=    -412.4224693     t=   869901.3
Qu     217833 E=     -412.4264272874 steps=  443 RMS= 0.96288E-03 Markov E=    -412.4224693     t=   869902.8
Qu     217834 E=     -409.8460934480 steps=  482 RMS= 0.93919E-03 Markov E=    -412.4264273     t=   869904.3
Qu     217835 E=     -395.5235110007 steps=  476 RMS= 0.94730E-03 Markov E=    -412.4264273     t=   869905.9
Qu     217836 E=     -412.4264289099 steps=  380 RMS= 0.91392E-03 Markov E=    -412.4264273     t=   869907.0
Qu     217837 E=     -402.3511639095 steps=  490 RMS= 0.91978E-03 Markov E=    -412.4264289     t=   869908.7
Qu     217838 E=     -408.8022903206 steps=  494 RMS= 0.85502E-03 Markov E=    -412.4264289     t=   869910.3
Qu     217839 E=     -402.5574281404 steps=  402 RMS= 0.98112E-03 Markov E=    -412.4264289     t=   869911.5
Qu     217840 E=     -395.8243571643 steps=  428 RMS= 0.86361E-03 Markov E=    -412.4264289     t=   869912.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217841  did not converge
Qu     217841 E=   557938.8939543230 steps= 4169 RMS= 0.10232E-01 Markov E=    -412.4264289     t=   869935.4
Qu     217842 E=     -406.9540121294 steps=  506 RMS= 0.97329E-03 Markov E=    -412.4264289     t=   869937.1
Qu     217843 E=     -408.8022733849 steps=  467 RMS= 0.83682E-03 Markov E=    -412.4264289     t=   869938.6
Qu     217844 E=     -408.8022967188 steps=  430 RMS= 0.87493E-03 Markov E=    -412.4264289     t=   869940.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217845  did not converge
Qu     217845 E=  1459103.9138334080 steps= 7695 RMS= 0.27802E-01 Markov E=    -408.8022967     t=   869982.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217846  did not converge
Qu     217846 E=   431817.0579899120 steps= 5603 RMS= 0.11347E-01 Markov E=    -408.8022967     t=   870012.8
Qu     217847 E=     -408.8022984094 steps=  393 RMS= 0.71822E-03 Markov E=    -408.8022967     t=   870014.0
Qu     217848 E=     -408.4539889741 steps=  691 RMS= 0.75733E-03 Markov E=    -408.8022984     t=   870016.7
Qu     217849 E=     -411.4186043997 steps=  649 RMS= 0.87333E-03 Markov E=    -408.4539890     t=   870019.3
Qu     217850 E=     -411.4185908019 steps=  398 RMS= 0.92992E-03 Markov E=    -411.4186044     t=   870020.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217851  did not converge
Qu     217851 E=   388519.5737481116 steps= 5387 RMS= 0.15621E-01 Markov E=    -411.4185908     t=   870050.0
Qu     217852 E=     -391.6722732945 steps=  671 RMS= 0.97869E-03 Markov E=    -411.4185908     t=   870052.6
Qu     217853 E=     -399.7495324458 steps=  660 RMS= 0.68427E-03 Markov E=    -411.4185908     t=   870055.2
Qu     217854 E=     -401.8548842140 steps=  503 RMS= 0.74104E-03 Markov E=    -411.4185908     t=   870056.9
Qu     217855 E=     -405.5563947097 steps=  621 RMS= 0.82572E-03 Markov E=    -411.4185908     t=   870059.3
Qu     217856 E=     -405.9777447144 steps=  885 RMS= 0.99039E-03 Markov E=    -411.4185908     t=   870063.2
Qu     217857 E=     -384.1607301634 steps=  494 RMS= 0.97496E-03 Markov E=    -411.4185908     t=   870064.9
Qu     217858 E=     -403.7756781326 steps=  539 RMS= 0.92034E-03 Markov E=    -411.4185908     t=   870066.9
Qu     217859 E=     -411.4185789612 steps=  613 RMS= 0.93420E-03 Markov E=    -411.4185908     t=   870069.3
Qu     217860 E=     -408.3867047477 steps=  501 RMS= 0.99688E-03 Markov E=    -411.4185790     t=   870071.0
Qu     217861 E=     -399.2559701242 steps=  565 RMS= 0.99139E-03 Markov E=    -411.4185790     t=   870073.1
Qu     217862 E=     -411.4185900541 steps=  403 RMS= 0.83280E-03 Markov E=    -411.4185790     t=   870074.4
Qu     217863 E=     -411.4185808238 steps=  393 RMS= 0.75541E-03 Markov E=    -411.4185901     t=   870075.6
Qu     217864 E=     -391.5391076456 steps=  800 RMS= 0.86783E-03 Markov E=    -411.4185808     t=   870079.1
Qu     217865 E=     -403.6020627571 steps=  659 RMS= 0.94497E-03 Markov E=    -411.4185808     t=   870081.7
Qu     217866 E=     -406.6826993112 steps=  409 RMS= 0.84123E-03 Markov E=    -411.4185808     t=   870083.0
Qu     217867 E=     -407.5829670419 steps=  785 RMS= 0.81601E-03 Markov E=    -411.4185808     t=   870086.4
Qu     217868 E=     -412.0144554770 steps=  901 RMS= 0.99176E-03 Markov E=    -411.4185808     t=   870090.3
Qu     217869 E=     -389.5384002080 steps=  505 RMS= 0.91359E-03 Markov E=    -412.0144555     t=   870092.0
Qu     217870 E=     -408.0588280045 steps=  421 RMS= 0.73894E-03 Markov E=    -412.0144555     t=   870093.3
Qu     217871 E=     -398.8838956738 steps=  699 RMS= 0.81297E-03 Markov E=    -412.0144555     t=   870096.1
Qu     217872 E=     -392.9247025443 steps=  663 RMS= 0.94489E-03 Markov E=    -412.0144555     t=   870098.6
Qu     217873 E=     -397.4513166007 steps=  449 RMS= 0.94953E-03 Markov E=    -412.0144555     t=   870100.0
Qu     217874 E=     -412.4264273027 steps=  366 RMS= 0.71630E-03 Markov E=    -412.0144555     t=   870101.1
Qu     217875 E=     -401.3960066049 steps=  453 RMS= 0.84200E-03 Markov E=    -412.4264273     t=   870102.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217876  did not converge
Qu     217876 E=   609767.4647085944 steps= 5000 RMS= 0.13316E-01 Markov E=    -412.4264273     t=   870130.7
Qu     217877 E=     -397.6483612432 steps=  470 RMS= 0.91495E-03 Markov E=    -412.4264273     t=   870132.2
Qu     217878 E=     -389.3302435409 steps=  409 RMS= 0.95422E-03 Markov E=    -412.4264273     t=   870133.5
Qu     217879 E=     -392.1889389966 steps=  466 RMS= 0.98707E-03 Markov E=    -412.4264273     t=   870135.0
Qu     217880 E=     -395.2336379596 steps=  701 RMS= 0.86149E-03 Markov E=    -412.4264273     t=   870137.9
Qu     217881 E=     -408.3867044337 steps=  695 RMS= 0.85364E-03 Markov E=    -412.4264273     t=   870140.7
Qu     217882 E=     -408.0588253302 steps=  538 RMS= 0.87668E-03 Markov E=    -412.4264273     t=   870142.7
Qu     217883 E=     -408.8022722007 steps=  522 RMS= 0.84515E-03 Markov E=    -412.4264273     t=   870144.6
Qu     217884 E=     -412.4396852219 steps=  632 RMS= 0.91331E-03 Markov E=    -412.4264273     t=   870147.1
Qu     217885 E=     -399.2559907555 steps=  765 RMS= 0.77963E-03 Markov E=    -412.4396852     t=   870150.2
Qu     217886 E=     -408.0588166301 steps=  381 RMS= 0.97643E-03 Markov E=    -412.4396852     t=   870151.4
Qu     217887 E=     -401.8253600949 steps=  454 RMS= 0.84010E-03 Markov E=    -412.4396852     t=   870152.8
Qu     217888 E=     3266.3994487431 steps= 1107 RMS= 0.63023E-03 Markov E=    -412.4396852     t=   870158.0
Qu     217889 E=     -409.2323005967 steps=  569 RMS= 0.88877E-03 Markov E=    -412.4396852     t=   870160.1
Qu     217890 E=     -412.4264313753 steps=  429 RMS= 0.82875E-03 Markov E=    -412.4396852     t=   870161.5
Qu     217891 E=     -394.8522186332 steps= 1021 RMS= 0.73972E-03 Markov E=    -412.4264314     t=   870166.2
Qu     217892 E=     -410.3545795069 steps=  710 RMS= 0.97324E-03 Markov E=    -412.4264314     t=   870169.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217893  did not converge
Qu     217893 E=     2428.3585076023 steps=  106 RMS=  12275.     Markov E=    -412.4264314     t=   870170.1
LYS   8 in SEG  1 has failed the amide bond check with angle****** IICD=    70
TRP   9 in SEG  1 has failed the amide bond check with angle****** IICD=    81
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     217894 E=     -393.9999063012 steps=  556 RMS= 0.97553E-03 Markov E=    -412.4264314     t=   870172.1
Qu     217895 E=     -408.8034996898 steps=  498 RMS= 0.82534E-03 Markov E=    -412.4264314     t=   870173.8
Qu     217896 E=     -398.8130635287 steps=  711 RMS= 0.87284E-03 Markov E=    -412.4264314     t=   870176.6
Qu     217897 E=     -381.3327206033 steps=  750 RMS= 0.99181E-03 Markov E=    -412.4264314     t=   870179.7
Qu     217898 E=     -406.4119852590 steps= 1192 RMS= 0.97807E-03 Markov E=    -412.4264314     t=   870185.3
Qu     217899 E=     -412.4264376444 steps=  490 RMS= 0.75203E-03 Markov E=    -412.4264314     t=   870187.0
Qu     217900 E=     -399.1832969009 steps=  513 RMS= 0.85304E-03 Markov E=    -412.4264376     t=   870188.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     217901 E=     -412.4264242908 steps=  412 RMS= 0.95432E-03 Markov E=    -412.4264376     t=   870190.1
Qu     217902 E=     -404.7687479590 steps=  413 RMS= 0.99387E-03 Markov E=    -412.4264243     t=   870191.4
Qu     217903 E=     -389.7667897717 steps=  817 RMS= 0.86237E-03 Markov E=    -412.4264243     t=   870194.9
Qu     217904 E=     -401.5757875129 steps=  445 RMS= 0.65204E-03 Markov E=    -412.4264243     t=   870196.4
Qu     217905 E=     -407.8576528427 steps=  440 RMS= 0.90273E-03 Markov E=    -412.4264243     t=   870197.8
Qu     217906 E=     -412.4263897087 steps=  352 RMS= 0.82044E-03 Markov E=    -412.4264243     t=   870198.8
Qu     217907 E=     -400.6052060158 steps=  403 RMS= 0.92184E-03 Markov E=    -412.4263897     t=   870200.0
Qu     217908 E=     -412.4264195618 steps=  391 RMS= 0.98680E-03 Markov E=    -412.4263897     t=   870201.2
Qu     217909 E=     -394.0527266233 steps=  570 RMS= 0.93531E-03 Markov E=    -412.4264196     t=   870203.3
Qu     217910 E=     -412.4264430929 steps=  936 RMS= 0.92392E-03 Markov E=    -412.4264196     t=   870207.6
Qu     217911 E=     -408.3517355989 steps=  693 RMS= 0.99860E-03 Markov E=    -412.4264431     t=   870210.5
Qu     217912 E=     -390.7186141041 steps=  472 RMS= 0.76523E-03 Markov E=    -412.4264431     t=   870212.0
Qu     217913 E=     -388.9188020235 steps=  580 RMS= 0.94205E-03 Markov E=    -412.4264431     t=   870214.1
Qu     217914 E=     -394.9968022002 steps=  896 RMS= 0.91641E-03 Markov E=    -412.4264431     t=   870217.9
Qu     217915 E=     -408.2375917327 steps=  837 RMS= 0.90279E-03 Markov E=    -412.4264431     t=   870221.4
Qu     217916 E=     -412.4264148797 steps=  474 RMS= 0.82853E-03 Markov E=    -412.4264431     t=   870223.0
Qu     217917 E=     -412.4263733780 steps=  370 RMS= 0.96458E-03 Markov E=    -412.4264149     t=   870224.1
Qu     217918 E=     -413.8282555793 steps=  555 RMS= 0.92222E-03 Markov E=    -412.4263734     t=   870226.2
Qu     217919 E=     -399.5847259929 steps=  820 RMS= 0.68856E-03 Markov E=    -413.8282556     t=   870229.7
Qu     217920 E=     -413.8282411108 steps=  511 RMS= 0.94718E-03 Markov E=    -413.8282556     t=   870231.5
Qu     217921 E=     -413.8282577156 steps=  557 RMS= 0.58850E-03 Markov E=    -413.8282411     t=   870233.5
Qu     217922 E=     -399.6269933754 steps=  619 RMS= 0.82416E-03 Markov E=    -413.8282577     t=   870235.9
WARNING - Quench  217923  did not converge
Qu     217923 E=   972342.9572667504 steps=10000 RMS= 0.56280     Markov E=    -413.8282577     t=   870292.1
Qu     217924 E=     -403.3129692607 steps=  725 RMS= 0.96698E-03 Markov E=    -413.8282577     t=   870295.1
Qu     217925 E=     -404.9058857799 steps=  805 RMS= 0.99549E-03 Markov E=    -413.8282577     t=   870298.6
Qu     217926 E=     -409.5737722248 steps=  910 RMS= 0.66276E-03 Markov E=    -413.8282577     t=   870302.6
Qu     217927 E=     -413.8284283946 steps=  665 RMS= 0.90869E-03 Markov E=    -413.8282577     t=   870305.2
Qu     217928 E=     -413.0117770513 steps=  676 RMS= 0.69594E-03 Markov E=    -413.8284284     t=   870307.9
Qu     217929 E=     -389.5715800654 steps=  402 RMS= 0.86327E-03 Markov E=    -413.0117771     t=   870309.1
Qu     217930 E=     -395.1121027728 steps=  675 RMS= 0.96407E-03 Markov E=    -413.0117771     t=   870311.8
Qu     217931 E=     -399.4276220585 steps=  881 RMS= 0.95137E-03 Markov E=    -413.0117771     t=   870315.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
Qu     217932 E=   148516.3604383894 steps= 4817 RMS= 0.99308E-03 Markov E=    -413.0117771     t=   870342.1
Qu     217933 E=     -402.1953338560 steps=  816 RMS= 0.74220E-03 Markov E=    -413.0117771     t=   870345.5
Qu     217934 E=     -395.5770168655 steps=  821 RMS= 0.95060E-03 Markov E=    -413.0117771     t=   870349.0
Qu     217935 E=     -401.4649078700 steps=  351 RMS= 0.74233E-03 Markov E=    -413.0117771     t=   870350.0
Qu     217936 E=     -402.3410985766 steps=  542 RMS= 0.71559E-03 Markov E=    -413.0117771     t=   870351.9
Qu     217937 E=     -413.0117669805 steps=  516 RMS= 0.90675E-03 Markov E=    -413.0117771     t=   870353.8
Qu     217938 E=     -403.9182926448 steps=  342 RMS= 0.99503E-03 Markov E=    -413.0117670     t=   870354.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217939  did not converge
Qu     217939 E=   406029.6458857676 steps= 8839 RMS= 0.54131E-02 Markov E=    -413.0117670     t=   870404.6
Qu     217940 E=     -396.0787323352 steps=  674 RMS= 0.98125E-03 Markov E=    -413.0117670     t=   870407.3
Qu     217941 E=     -416.4156283729 steps=  460 RMS= 0.95650E-03 Markov E=    -413.0117670     t=   870408.8
Qu     217942 E=     -413.6372913448 steps=  621 RMS= 0.78190E-03 Markov E=    -416.4156284     t=   870411.3
Qu     217943 E=     -397.4738666355 steps=  500 RMS= 0.93051E-03 Markov E=    -416.4156284     t=   870412.9
Qu     217944 E=     -413.6302218031 steps=  396 RMS= 0.84690E-03 Markov E=    -416.4156284     t=   870414.1
WARNING - Quench  217945  did not converge
Qu     217945 E=  1555113.5357410330 steps=10000 RMS=  1.2413     Markov E=    -413.6302218     t=   870470.1
Qu     217946 E=     -412.1763255770 steps= 1028 RMS= 0.94853E-03 Markov E=    -413.6302218     t=   870474.7
Qu     217947 E=     -410.8942049755 steps=  503 RMS= 0.86465E-03 Markov E=    -412.1763256     t=   870476.4
Qu     217948 E=     -404.2193160558 steps=  761 RMS= 0.91264E-03 Markov E=    -410.8942050     t=   870479.5
Qu     217949 E=     -403.6455642640 steps=  745 RMS= 0.91244E-03 Markov E=    -410.8942050     t=   870482.6
Qu     217950 E=     -409.4048351679 steps=  676 RMS= 0.88247E-03 Markov E=    -410.8942050     t=   870485.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     217951 E=     -410.8915325797 steps=  311 RMS= 0.86681E-03 Markov E=    -410.8942050     t=   870486.1
Qu     217952 E=     -409.7931096157 steps=  447 RMS= 0.90207E-03 Markov E=    -410.8915326     t=   870487.6
Qu     217953 E=     -407.9210280318 steps=  422 RMS= 0.90204E-03 Markov E=    -409.7931096     t=   870488.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217954  did not converge
Qu     217954 E=     1085.1601104322 steps=  259 RMS=  7237.0     Markov E=    -409.7931096     t=   870491.2
TRP   2 in SEG  1 has failed the amide bond check with angle82.939 IICD=     6
THR   3 in SEG  1 has failed the amide bond check with angle60.605 IICD=    14
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     217955 E=     -414.2930201744 steps=  655 RMS= 0.84167E-03 Markov E=    -409.7931096     t=   870493.8
Qu     217956 E=     -406.6383239983 steps=  853 RMS= 0.89521E-03 Markov E=    -414.2930202     t=   870497.5
Qu     217957 E=     -414.2908247132 steps=  375 RMS= 0.81486E-03 Markov E=    -414.2930202     t=   870498.6
Qu     217958 E=     -381.3635782050 steps=  628 RMS= 0.90321E-03 Markov E=    -414.2908247     t=   870501.0
Qu     217959 E=     -410.2704804814 steps=  579 RMS= 0.84992E-03 Markov E=    -414.2908247     t=   870503.2
Qu     217960 E=     -395.0757067374 steps=  802 RMS= 0.98959E-03 Markov E=    -414.2908247     t=   870506.6
Qu     217961 E=     -415.4360017324 steps=  341 RMS= 0.76078E-03 Markov E=    -414.2908247     t=   870507.5
Qu     217962 E=     -415.4335819153 steps=  343 RMS= 0.81902E-03 Markov E=    -415.4360017     t=   870508.5
Qu     217963 E=     -404.4330704521 steps=  462 RMS= 0.99374E-03 Markov E=    -415.4335819     t=   870510.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217964  did not converge
Qu     217964 E=   432015.8540283141 steps= 6075 RMS= 0.28048E-01 Markov E=    -415.4335819     t=   870544.2
Qu     217965 E=     -415.4335974744 steps=  461 RMS= 0.81510E-03 Markov E=    -415.4335819     t=   870545.8
Qu     217966 E=     -415.1053501086 steps=  400 RMS= 0.99399E-03 Markov E=    -415.4335975     t=   870547.0
Qu     217967 E=     -413.5633301376 steps=  335 RMS= 0.90411E-03 Markov E=    -415.1053501     t=   870547.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217968  did not converge
Qu     217968 E=   391067.0249309483 steps= 7636 RMS= 0.26215E-01 Markov E=    -415.1053501     t=   870590.2
Qu     217969 E=     -415.1053539113 steps=  338 RMS= 0.88657E-03 Markov E=    -415.1053501     t=   870591.1
Qu     217970 E=     -415.1053619980 steps=  377 RMS= 0.65466E-03 Markov E=    -415.1053539     t=   870592.3
Qu     217971 E=     -397.8648935203 steps=  853 RMS= 0.89923E-03 Markov E=    -415.1053620     t=   870595.8
Qu     217972 E=     2956.6213634892 steps=  574 RMS= 0.96402E-03 Markov E=    -415.1053620     t=   870598.0
Qu     217973 E=     -415.1053509292 steps=  486 RMS= 0.88197E-03 Markov E=    -415.1053620     t=   870599.6
Qu     217974 E=     -415.1053346217 steps=  375 RMS= 0.97667E-03 Markov E=    -415.1053509     t=   870600.7
Qu     217975 E=     -390.2722496762 steps=  625 RMS= 0.78897E-03 Markov E=    -415.1053346     t=   870603.1
Qu     217976 E=     -407.9799584212 steps=  582 RMS= 0.92532E-03 Markov E=    -415.1053346     t=   870605.3
Qu     217977 E=     -415.1052838173 steps=  339 RMS= 0.87848E-03 Markov E=    -415.1053346     t=   870606.2
Qu     217978 E=     -410.4351317917 steps=  937 RMS= 0.92525E-03 Markov E=    -415.1052838     t=   870610.5
Qu     217979 E=     -415.4335615329 steps=  297 RMS= 0.96785E-03 Markov E=    -415.1052838     t=   870611.3
Qu     217980 E=     -354.6760871853 steps=  877 RMS= 0.95157E-03 Markov E=    -415.4335615     t=   870615.2
Qu     217981 E=     -407.4193098925 steps=  386 RMS= 0.89093E-03 Markov E=    -415.4335615     t=   870616.4
Qu     217982 E=     -412.1820410288 steps=  386 RMS= 0.86685E-03 Markov E=    -415.4335615     t=   870617.5
Qu     217983 E=     -415.1053621484 steps=  525 RMS= 0.68891E-03 Markov E=    -415.4335615     t=   870619.4
Qu     217984 E=     -415.4335762341 steps=  347 RMS= 0.98822E-03 Markov E=    -415.4335615     t=   870620.4
Qu     217985 E=     -407.1607611181 steps=  500 RMS= 0.75970E-03 Markov E=    -415.4335762     t=   870622.2
Qu     217986 E=     -401.8709638025 steps=  681 RMS= 0.91661E-03 Markov E=    -415.4335762     t=   870624.9
Qu     217987 E=     -415.4093421261 steps=  512 RMS= 0.86825E-03 Markov E=    -415.4335762     t=   870626.7
Qu     217988 E=     -415.4335831914 steps=  395 RMS= 0.76801E-03 Markov E=    -415.4093421     t=   870627.9
Qu     217989 E=     -395.2258794045 steps=  815 RMS= 0.86069E-03 Markov E=    -415.4335832     t=   870631.3
Qu     217990 E=     -393.7528355598 steps=  604 RMS= 0.99489E-03 Markov E=    -415.4335832     t=   870633.6
Qu     217991 E=     -381.1914310904 steps=  488 RMS= 0.98333E-03 Markov E=    -415.4335832     t=   870635.3
Qu     217992 E=     -403.6775497678 steps=  429 RMS= 0.71261E-03 Markov E=    -415.4335832     t=   870636.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  217993  did not converge
Qu     217993 E=   400967.0117691974 steps= 6554 RMS= 0.82363E-02 Markov E=    -415.4335832     t=   870673.2
Qu     217994 E=     -406.4137313317 steps=  643 RMS= 0.98350E-03 Markov E=    -415.4335832     t=   870675.7
Qu     217995 E=     -397.0463460356 steps=  580 RMS= 0.92212E-03 Markov E=    -415.4335832     t=   870677.8
Qu     217996 E=     -413.7820601356 steps=  378 RMS= 0.96443E-03 Markov E=    -415.4335832     t=   870678.9
Qu     217997 E=     -406.5920107682 steps=  621 RMS= 0.93011E-03 Markov E=    -413.7820601     t=   870681.3
Qu     217998 E=     -406.4137428382 steps=  555 RMS= 0.83022E-03 Markov E=    -413.7820601     t=   870683.4
Qu     217999 E=     -400.7994904941 steps=  629 RMS= 0.73755E-03 Markov E=    -413.7820601     t=   870685.8
Qu     218000 E=     -414.1294979112 steps=  390 RMS= 0.81363E-03 Markov E=    -413.7820601     t=   870686.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     218001 E=     -405.5546894095 steps=  465 RMS= 0.89064E-03 Markov E=    -414.1294979     t=   870688.5
Qu     218002 E=     -412.2652399988 steps=  315 RMS= 0.94643E-03 Markov E=    -414.1294979     t=   870689.3
Qu     218003 E=     -389.0587252021 steps=  474 RMS= 0.72348E-03 Markov E=    -414.1294979     t=   870690.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218004  did not converge
Qu     218004 E=     3285.1936498723 steps=  994 RMS= 0.21861     Markov E=    -414.1294979     t=   870695.4
Qu     218005 E=     -414.1294820799 steps=  337 RMS= 0.88983E-03 Markov E=    -414.1294979     t=   870696.4
Qu     218006 E=     -394.8892140349 steps=  713 RMS= 0.92837E-03 Markov E=    -414.1294821     t=   870699.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218007  did not converge
Qu     218007 E=     -377.1975996264 steps=  995 RMS= 0.30021E-02 Markov E=    -414.1294821     t=   870703.7
Qu     218008 E=     -412.8956624757 steps=  404 RMS= 0.85095E-03 Markov E=    -414.1294821     t=   870705.0
Qu     218009 E=     -409.1974626291 steps=  585 RMS= 0.99023E-03 Markov E=    -412.8956625     t=   870707.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218010  did not converge
Qu     218010 E=  1027416.1083304830 steps= 7377 RMS= 0.13618E-01 Markov E=    -412.8956625     t=   870748.7
Qu     218011 E=     -389.9793680293 steps=  598 RMS= 0.96802E-03 Markov E=    -412.8956625     t=   870751.0
Qu     218012 E=     -409.7807155641 steps=  487 RMS= 0.96815E-03 Markov E=    -412.8956625     t=   870752.6
Qu     218013 E=     -412.0912801639 steps=  403 RMS= 0.96737E-03 Markov E=    -412.8956625     t=   870753.9
Qu     218014 E=     -405.1053923485 steps=  436 RMS= 0.88878E-03 Markov E=    -412.0912802     t=   870755.3
Qu     218015 E=     -388.5930298452 steps=  790 RMS= 0.90202E-03 Markov E=    -412.0912802     t=   870758.6
Qu     218016 E=     -415.7320388728 steps=  748 RMS= 0.79861E-03 Markov E=    -412.0912802     t=   870761.7
Qu     218017 E=     -414.1741230425 steps=  617 RMS= 0.95244E-03 Markov E=    -415.7320389     t=   870764.0
Qu     218018 E=     -401.1400682929 steps=  610 RMS= 0.95129E-03 Markov E=    -415.7320389     t=   870766.4
Qu     218019 E=     -413.8732114733 steps=  421 RMS= 0.88522E-03 Markov E=    -415.7320389     t=   870767.7
Qu     218020 E=     -415.8537005008 steps=  461 RMS= 0.94958E-03 Markov E=    -415.7320389     t=   870769.2
Qu     218021 E=     -355.9510078785 steps=  628 RMS= 0.89331E-03 Markov E=    -415.8537005     t=   870771.7
Qu     218022 E=     -415.8536704276 steps=  423 RMS= 0.93073E-03 Markov E=    -415.8537005     t=   870773.0
Qu     218023 E=     -387.1660501057 steps=  611 RMS= 0.84241E-03 Markov E=    -415.8536704     t=   870775.4
Qu     218024 E=     -414.3060729103 steps=  353 RMS= 0.99169E-03 Markov E=    -415.8536704     t=   870776.4
Qu     218025 E=     -399.5264322218 steps=  643 RMS= 0.67330E-03 Markov E=    -415.8536704     t=   870778.9
Qu     218026 E=     -415.8536824026 steps=  291 RMS= 0.97641E-03 Markov E=    -415.8536704     t=   870779.6
Qu     218027 E=     -415.8424467336 steps=  637 RMS= 0.88642E-03 Markov E=    -415.8536824     t=   870782.1
Qu     218028 E=     -411.4432749662 steps=  327 RMS= 0.98796E-03 Markov E=    -415.8424467     t=   870783.0
Qu     218029 E=     -388.5852128919 steps=  849 RMS= 0.87881E-03 Markov E=    -415.8424467     t=   870786.6
Qu     218030 E=     -411.2652702245 steps=  688 RMS= 0.83389E-03 Markov E=    -415.8424467     t=   870789.4
Qu     218031 E=     -415.0272776757 steps=  327 RMS= 0.93197E-03 Markov E=    -415.8424467     t=   870790.3
Qu     218032 E=     -415.8536946731 steps=  326 RMS= 0.85102E-03 Markov E=    -415.8424467     t=   870791.2
Qu     218033 E=     -415.0892803428 steps=  699 RMS= 0.96887E-03 Markov E=    -415.8536947     t=   870794.0
Qu     218034 E=     -394.1612820559 steps=  609 RMS= 0.69222E-03 Markov E=    -415.0892803     t=   870796.3
Qu     218035 E=     -410.2966564039 steps=  460 RMS= 0.92332E-03 Markov E=    -415.0892803     t=   870797.8
Qu     218036 E=     -398.4686142789 steps=  662 RMS= 0.89351E-03 Markov E=    -415.0892803     t=   870800.4
Qu     218037 E=     -415.0892736565 steps=  339 RMS= 0.92819E-03 Markov E=    -415.0892803     t=   870801.4
Qu     218038 E=     -393.4315086407 steps=  858 RMS= 0.91951E-03 Markov E=    -415.0892737     t=   870805.1
WARNING - Quench  218039  did not converge
Qu     218039 E=  1061343.6701501600 steps=10000 RMS=  1.4217     Markov E=    -415.0892737     t=   870862.5
Qu     218040 E=     -414.0619331975 steps=  508 RMS= 0.95799E-03 Markov E=    -415.0892737     t=   870864.3
Qu     218041 E=     -408.8753286471 steps=  769 RMS= 0.75544E-03 Markov E=    -414.0619332     t=   870867.5
Qu     218042 E=     -414.2710510574 steps=  300 RMS= 0.86357E-03 Markov E=    -414.0619332     t=   870868.3
Qu     218043 E=     -387.9548553827 steps=  721 RMS= 0.81547E-03 Markov E=    -414.2710511     t=   870871.2
Qu     218044 E=     -404.5058830586 steps=  878 RMS= 0.78333E-03 Markov E=    -414.2710511     t=   870875.1
Qu     218045 E=     -414.0021650179 steps=  411 RMS= 0.93618E-03 Markov E=    -414.2710511     t=   870876.3
Qu     218046 E=     -414.0021429163 steps=  393 RMS= 0.97213E-03 Markov E=    -414.0021650     t=   870877.5
Qu     218047 E=     -414.0021623894 steps=  437 RMS= 0.87230E-03 Markov E=    -414.0021429     t=   870879.0
Qu     218048 E=     -405.1138390260 steps=  561 RMS= 0.85493E-03 Markov E=    -414.0021624     t=   870881.0
Qu     218049 E=     -409.4863461435 steps=  938 RMS= 0.82772E-03 Markov E=    -414.0021624     t=   870885.0
Qu     218050 E=     -403.2539328111 steps=  929 RMS= 0.80318E-03 Markov E=    -414.0021624     t=   870889.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     218051 E=     -390.8196360072 steps=  996 RMS= 0.84738E-03 Markov E=    -414.0021624     t=   870893.5
Qu     218052 E=     -415.2034553346 steps=  523 RMS= 0.87832E-03 Markov E=    -414.0021624     t=   870895.4
Qu     218053 E=     -408.3933199247 steps=  463 RMS= 0.96425E-03 Markov E=    -415.2034553     t=   870896.9
Qu     218054 E=     -414.8018597551 steps=  343 RMS= 0.94898E-03 Markov E=    -415.2034553     t=   870897.9
Qu     218055 E=     -393.0672113551 steps=  664 RMS= 0.70732E-03 Markov E=    -414.8018598     t=   870900.5
Qu     218056 E=     -401.5525569276 steps=  938 RMS= 0.94878E-03 Markov E=    -414.8018598     t=   870904.7
Qu     218057 E=     -389.3910245774 steps=  499 RMS= 0.75249E-03 Markov E=    -414.8018598     t=   870906.4
Qu     218058 E=     -412.8829810635 steps=  347 RMS= 0.95690E-03 Markov E=    -414.8018598     t=   870907.4
Qu     218059 E=     -393.1884366242 steps=  590 RMS= 0.96115E-03 Markov E=    -412.8829811     t=   870909.7
Qu     218060 E=     -412.8830512917 steps=  405 RMS= 0.90019E-03 Markov E=    -412.8829811     t=   870910.9
Qu     218061 E=     -405.0806114265 steps=  435 RMS= 0.70334E-03 Markov E=    -412.8830513     t=   870912.3
Qu     218062 E=     -412.8830362003 steps=  328 RMS= 0.87023E-03 Markov E=    -412.8830513     t=   870913.3
Qu     218063 E=     -409.2259129704 steps= 1146 RMS= 0.94745E-03 Markov E=    -412.8830362     t=   870918.7
Qu     218064 E=     -402.5310573802 steps=  514 RMS= 0.93288E-03 Markov E=    -412.8830362     t=   870920.6
Qu     218065 E=     -412.8830354087 steps=  347 RMS= 0.92500E-03 Markov E=    -412.8830362     t=   870921.6
Qu     218066 E=     -414.8018679566 steps=  414 RMS= 0.99123E-03 Markov E=    -412.8830354     t=   870922.9
Qu     218067 E=     -412.8830433808 steps=  470 RMS= 0.85016E-03 Markov E=    -414.8018680     t=   870924.5
Qu     218068 E=     -411.2319008147 steps=  720 RMS= 0.58644E-03 Markov E=    -414.8018680     t=   870927.5
Qu     218069 E=     -413.2015219627 steps=  404 RMS= 0.63544E-03 Markov E=    -411.2319008     t=   870928.8
Qu     218070 E=     -414.1644811653 steps=  528 RMS= 0.91532E-03 Markov E=    -413.2015220     t=   870930.7
Qu     218071 E=     -414.8761339897 steps=  854 RMS= 0.97890E-03 Markov E=    -414.1644812     t=   870934.4
Qu     218072 E=     -417.2293797812 steps=  513 RMS= 0.95322E-03 Markov E=    -414.8761340     t=   870936.2
Qu     218073 E=     -417.2293648291 steps=  320 RMS= 0.89745E-03 Markov E=    -417.2293798     t=   870937.1
Qu     218074 E=     -418.4267265707 steps=  344 RMS= 0.96679E-03 Markov E=    -417.2293648     t=   870938.1
Qu     218075 E=     -399.5394188758 steps=  743 RMS= 0.97494E-03 Markov E=    -418.4267266     t=   870941.1
Qu     218076 E=     -418.4267250902 steps=  388 RMS= 0.92888E-03 Markov E=    -418.4267266     t=   870942.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218077  did not converge
Qu     218077 E=   552612.6370542742 steps= 6048 RMS= 0.22050E-01 Markov E=    -418.4267251     t=   870975.6
Qu     218078 E=     -415.8803729259 steps=  304 RMS= 0.70471E-03 Markov E=    -418.4267251     t=   870976.4
Qu     218079 E=     -401.6581382020 steps=  464 RMS= 0.89125E-03 Markov E=    -418.4267251     t=   870978.0
Qu     218080 E=     -417.2351838525 steps=  599 RMS= 0.77475E-03 Markov E=    -418.4267251     t=   870980.3
Qu     218081 E=     -413.5096362251 steps=  465 RMS= 0.92313E-03 Markov E=    -417.2351839     t=   870981.9
Qu     218082 E=     -411.4192080844 steps=  448 RMS= 0.74237E-03 Markov E=    -417.2351839     t=   870983.4
Qu     218083 E=     -418.4267261134 steps=  300 RMS= 0.73386E-03 Markov E=    -417.2351839     t=   870984.2
Qu     218084 E=     -418.4267277804 steps=  441 RMS= 0.89218E-03 Markov E=    -418.4267261     t=   870985.7
Qu     218085 E=     -411.9562808195 steps=  425 RMS= 0.85601E-03 Markov E=    -418.4267278     t=   870987.0
Qu     218086 E=     -418.4267290825 steps=  402 RMS= 0.98397E-03 Markov E=    -418.4267278     t=   870988.3
Qu     218087 E=     -384.5660592567 steps=  488 RMS= 0.81647E-03 Markov E=    -418.4267291     t=   870990.0
Qu     218088 E=     -410.9000744248 steps=  377 RMS= 0.84349E-03 Markov E=    -418.4267291     t=   870991.1
Qu     218089 E=     -411.6179034596 steps=  754 RMS= 0.99392E-03 Markov E=    -418.4267291     t=   870994.2
Qu     218090 E=     -418.4267248005 steps=  573 RMS= 0.98535E-03 Markov E=    -418.4267291     t=   870996.4
Qu     218091 E=     -403.7011872683 steps=  793 RMS= 0.76975E-03 Markov E=    -418.4267248     t=   870999.8
Qu     218092 E=     -406.3824184389 steps=  500 RMS= 0.70244E-03 Markov E=    -418.4267248     t=   871001.5
Qu     218093 E=     -418.4267212759 steps=  437 RMS= 0.88290E-03 Markov E=    -418.4267248     t=   871003.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218094  did not converge
Qu     218094 E=   416502.2455152329 steps= 6539 RMS= 0.16102E-01 Markov E=    -418.4267213     t=   871039.9
Qu     218095 E=     -391.6569772063 steps=  819 RMS= 0.96650E-03 Markov E=    -418.4267213     t=   871043.5
Qu     218096 E=     -397.5859001178 steps=  613 RMS= 0.96984E-03 Markov E=    -418.4267213     t=   871045.8
Qu     218097 E=     -416.3569033094 steps=  834 RMS= 0.93940E-03 Markov E=    -418.4267213     t=   871049.5
Qu     218098 E=     -396.8821304507 steps=  911 RMS= 0.54423E-03 Markov E=    -416.3569033     t=   871053.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218099  did not converge
Qu     218099 E=   966810.4056045976 steps= 6105 RMS= 0.53713E-01 Markov E=    -416.3569033     t=   871088.7
Qu     218100 E=     -392.2883375554 steps=  673 RMS= 0.76505E-03 Markov E=    -416.3569033     t=   871091.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   44.3237 Temperature is now:    1.5000
Qu     218101 E=     -416.3617288573 steps=  322 RMS= 0.95502E-03 Markov E=    -416.3569033     t=   871092.3
Qu     218102 E=     -372.2778320943 steps=  751 RMS= 0.91079E-03 Markov E=    -416.3617289     t=   871095.3
Qu     218103 E=     -386.1573414784 steps=  567 RMS= 0.91571E-03 Markov E=    -416.3617289     t=   871097.4
Qu     218104 E=     -390.1237472216 steps=  657 RMS= 0.86919E-03 Markov E=    -416.3617289     t=   871099.9
Qu     218105 E=     -412.1580655342 steps=  468 RMS= 0.84926E-03 Markov E=    -416.3617289     t=   871101.4
Qu     218106 E=     -407.3216279778 steps=  516 RMS= 0.98940E-03 Markov E=    -416.3617289     t=   871103.2
Qu     218107 E=     -416.2015143847 steps=  536 RMS= 0.92304E-03 Markov E=    -416.3617289     t=   871105.1
Qu     218108 E=     -397.3366863238 steps=  566 RMS= 0.99791E-03 Markov E=    -416.2015144     t=   871107.2
Qu     218109 E=     -418.1165592284 steps=  348 RMS= 0.98214E-03 Markov E=    -416.2015144     t=   871108.2
WARNING - Quench  218110  did not converge
Qu     218110 E= 20311811.1246836600 steps=10000 RMS=  18.826     Markov E=    -418.1165592     t=   871165.7
Qu     218111 E=     -418.8112420323 steps=  702 RMS= 0.99310E-03 Markov E=    -418.1165592     t=   871168.5
Qu     218112 E=     -403.8542802546 steps=  443 RMS= 0.96419E-03 Markov E=    -418.8112420     t=   871170.0
Qu     218113 E=     -407.3677401174 steps=  594 RMS= 0.88294E-03 Markov E=    -418.8112420     t=   871172.2
Qu     218114 E=     -414.6777041932 steps=  447 RMS= 0.98225E-03 Markov E=    -418.8112420     t=   871173.7
Qu     218115 E=     -407.7469648436 steps=  854 RMS= 0.77110E-03 Markov E=    -418.8112420     t=   871177.4
Qu     218116 E=     -416.8199104577 steps=  640 RMS= 0.79439E-03 Markov E=    -418.8112420     t=   871179.8
Qu     218117 E=     -416.2014940393 steps=  597 RMS= 0.98102E-03 Markov E=    -418.8112420     t=   871182.1
Qu     218118 E=     -416.2014945261 steps=  475 RMS= 0.88599E-03 Markov E=    -418.8112420     t=   871183.7
Qu     218119 E=     -418.7685869480 steps=  675 RMS= 0.64473E-03 Markov E=    -418.8112420     t=   871186.3
Qu     218120 E=     -416.3558300684 steps=  498 RMS= 0.76390E-03 Markov E=    -418.7685869     t=   871188.0
Qu     218121 E=     -399.1525954075 steps=  507 RMS= 0.98444E-03 Markov E=    -416.3558301     t=   871189.8
Qu     218122 E=     -408.3590884447 steps=  701 RMS= 0.92561E-03 Markov E=    -416.3558301     t=   871192.6
Qu     218123 E=     -412.2790541573 steps=  461 RMS= 0.68128E-03 Markov E=    -416.3558301     t=   871194.1
Qu     218124 E=     -411.4557239926 steps=  498 RMS= 0.86377E-03 Markov E=    -416.3558301     t=   871195.8
Qu     218125 E=     -396.8061635769 steps=  516 RMS= 0.98830E-03 Markov E=    -416.3558301     t=   871197.6
Qu     218126 E=     -407.0360276266 steps=  605 RMS= 0.79152E-03 Markov E=    -416.3558301     t=   871199.8
Qu     218127 E=     -383.1328580036 steps=  892 RMS= 0.91807E-03 Markov E=    -416.3558301     t=   871203.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218128  did not converge
Qu     218128 E=     -406.9699722238 steps=  987 RMS= 0.35756     Markov E=    -416.3558301     t=   871208.1
Qu     218129 E=     2086.4277594392 steps=  619 RMS= 0.83030E-03 Markov E=    -416.3558301     t=   871210.5
Qu     218130 E=     -416.3558244150 steps=  669 RMS= 0.71074E-03 Markov E=    -416.3558301     t=   871213.2
Qu     218131 E=     -412.6421911504 steps=  495 RMS= 0.75056E-03 Markov E=    -416.3558244     t=   871214.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218132  did not converge
Qu     218132 E=   557941.2105516085 steps= 7198 RMS= 0.87225E-02 Markov E=    -416.3558244     t=   871254.1
Qu     218133 E=     -403.7904917666 steps=  800 RMS= 0.94243E-03 Markov E=    -416.3558244     t=   871257.5
Qu     218134 E=     -416.3558382847 steps=  685 RMS= 0.58485E-03 Markov E=    -416.3558244     t=   871260.3
Qu     218135 E=     -416.3558371452 steps=  506 RMS= 0.91167E-03 Markov E=    -416.3558383     t=   871262.1
Qu     218136 E=     3276.0502949245 steps=  903 RMS= 0.94641E-03 Markov E=    -416.3558371     t=   871265.8
Qu     218137 E=     -416.3558292084 steps=  361 RMS= 0.98018E-03 Markov E=    -416.3558371     t=   871266.9
Qu     218138 E=     -393.5897471463 steps=  751 RMS= 0.90970E-03 Markov E=    -416.3558292     t=   871269.9
Qu     218139 E=     -417.3508974313 steps=  930 RMS= 0.97768E-03 Markov E=    -416.3558292     t=   871274.0
Qu     218140 E=     -393.5602597481 steps=  782 RMS= 0.93147E-03 Markov E=    -417.3508974     t=   871277.2
Qu     218141 E=     -372.2841903444 steps=  765 RMS= 0.91748E-03 Markov E=    -417.3508974     t=   871280.4
Qu     218142 E=     -392.2702195383 steps=  665 RMS= 0.78370E-03 Markov E=    -417.3508974     t=   871282.9
Qu     218143 E=     -395.6301136625 steps=  783 RMS= 0.99585E-03 Markov E=    -417.3508974     t=   871286.2
Qu     218144 E=     -401.9760890477 steps=  472 RMS= 0.93884E-03 Markov E=    -417.3508974     t=   871287.7
Qu     218145 E=     -395.1927323685 steps=  710 RMS= 0.87766E-03 Markov E=    -417.3508974     t=   871290.6
Qu     218146 E=     -416.8686817729 steps=  533 RMS= 0.97083E-03 Markov E=    -417.3508974     t=   871292.5
Qu     218147 E=     -412.2564526961 steps=  680 RMS= 0.92716E-03 Markov E=    -416.8686818     t=   871295.3
Qu     218148 E=     -411.6470862942 steps=  552 RMS= 0.86833E-03 Markov E=    -416.8686818     t=   871297.4
Qu     218149 E=     2970.3738488474 steps=  691 RMS= 0.95413E-03 Markov E=    -416.8686818     t=   871300.2
Qu     218150 E=     -408.6754767017 steps=  984 RMS= 0.75051E-03 Markov E=    -416.8686818     t=   871304.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     218151 E=     -401.9823605458 steps=  841 RMS= 0.89256E-03 Markov E=    -408.6754767     t=   871308.3
Qu     218152 E=     -396.3640743707 steps=  664 RMS= 0.86624E-03 Markov E=    -408.6754767     t=   871311.0
Qu     218153 E=     -408.6754732696 steps=  440 RMS= 0.84853E-03 Markov E=    -408.6754767     t=   871312.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218154  did not converge
Qu     218154 E=     -403.0073529366 steps=  992 RMS= 0.29133E+06 Markov E=    -408.6754733     t=   871316.8
Qu     218155 E=     -413.3065824566 steps=  936 RMS= 0.95739E-03 Markov E=    -408.6754733     t=   871320.9
WARNING - Quench  218156  did not converge
Qu     218156 E=  1612920.1925614760 steps=10000 RMS= 0.57693     Markov E=    -413.3065825     t=   871376.2
Qu     218157 E=     -413.3852556034 steps=  493 RMS= 0.98751E-03 Markov E=    -413.3065825     t=   871377.8
Qu     218158 E=     -408.6754566107 steps=  484 RMS= 0.90154E-03 Markov E=    -413.3852556     t=   871379.5
WARNING - Quench  218159  did not converge
Qu     218159 E=  1019875.0006334660 steps=10000 RMS=  2.7052     Markov E=    -413.3852556     t=   871435.0
Qu     218160 E=     -398.7820501315 steps=  856 RMS= 0.61424E-03 Markov E=    -413.3852556     t=   871438.7
Qu     218161 E=     -399.5323792057 steps=  572 RMS= 0.91789E-03 Markov E=    -413.3852556     t=   871440.8
Qu     218162 E=     -388.7808850420 steps= 1078 RMS= 0.85918E-03 Markov E=    -413.3852556     t=   871445.5
Qu     218163 E=     -400.9673816628 steps=  984 RMS= 0.97024E-03 Markov E=    -413.3852556     t=   871449.9
Qu     218164 E=     -408.6405881117 steps=  729 RMS= 0.85584E-03 Markov E=    -413.3852556     t=   871452.9
Qu     218165 E=     -383.0464670132 steps=  988 RMS= 0.88895E-03 Markov E=    -413.3852556     t=   871457.5
Qu     218166 E=     -394.6004188264 steps=  940 RMS= 0.72301E-03 Markov E=    -413.3852556     t=   871461.6
WARNING - Quench  218167  did not converge
Qu     218167 E= 19938863.1269379200 steps=10000 RMS=  11.722     Markov E=    -413.3852556     t=   871517.8
Qu     218168 E=     -397.9704060516 steps=  438 RMS= 0.96737E-03 Markov E=    -413.3852556     t=   871519.2
Qu     218169 E=     -408.7573312649 steps=  312 RMS= 0.96336E-03 Markov E=    -413.3852556     t=   871520.0
Qu     218170 E=     -408.9370206295 steps=  666 RMS= 0.77297E-03 Markov E=    -413.3852556     t=   871522.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218171  did not converge
Qu     218171 E=     -409.5118635207 steps=  991 RMS= 0.22872E-01 Markov E=    -413.3852556     t=   871527.1
Qu     218172 E=     5757.5318808421 steps= 1169 RMS= 0.99230E-03 Markov E=    -413.3852556     t=   871532.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218173  did not converge
Qu     218173 E=     -388.7713242095 steps=  987 RMS= 0.56827E-01 Markov E=    -413.3852556     t=   871536.4
Qu     218174 E=     -411.3759916641 steps=  415 RMS= 0.62621E-03 Markov E=    -413.3852556     t=   871537.7
Qu     218175 E=     -408.6754440372 steps=  534 RMS= 0.80874E-03 Markov E=    -413.3852556     t=   871539.6
Qu     218176 E=     -408.6754636903 steps=  463 RMS= 0.77412E-03 Markov E=    -413.3852556     t=   871541.1
Qu     218177 E=     -404.6680316438 steps=  603 RMS= 0.71921E-03 Markov E=    -413.3852556     t=   871543.4
Qu     218178 E=     -413.3853004605 steps=  397 RMS= 0.85901E-03 Markov E=    -413.3852556     t=   871544.6
Qu     218179 E=     -405.3626014484 steps=  965 RMS= 0.91367E-03 Markov E=    -413.3853005     t=   871548.8
Qu     218180 E=     -405.5845153843 steps=  488 RMS= 0.90161E-03 Markov E=    -413.3853005     t=   871550.4
Qu     218181 E=     -407.3623226827 steps=  422 RMS= 0.90443E-03 Markov E=    -413.3853005     t=   871551.7
Qu     218182 E=     -394.6677404148 steps=  742 RMS= 0.54761E-03 Markov E=    -413.3853005     t=   871554.8
Qu     218183 E=     -388.4103057759 steps=  630 RMS= 0.93091E-03 Markov E=    -413.3853005     t=   871557.1
Qu     218184 E=     -399.8559612705 steps=  756 RMS= 0.99273E-03 Markov E=    -413.3853005     t=   871560.1
Qu     218185 E=     -413.3853040975 steps=  404 RMS= 0.93540E-03 Markov E=    -413.3853005     t=   871561.3
Qu     218186 E=     -396.2277260917 steps=  711 RMS= 0.84295E-03 Markov E=    -413.3853041     t=   871564.1
Qu     218187 E=     -397.5570234970 steps=  559 RMS= 0.84038E-03 Markov E=    -413.3853041     t=   871566.2
Qu     218188 E=     -419.3046675299 steps=  613 RMS= 0.93218E-03 Markov E=    -413.3853041     t=   871568.6
Qu     218189 E=     -417.3925245247 steps=  358 RMS= 0.89582E-03 Markov E=    -419.3046675     t=   871569.6
Qu     218190 E=     -404.6798614656 steps=  943 RMS= 0.74030E-03 Markov E=    -419.3046675     t=   871573.7
Qu     218191 E=     -410.1315833548 steps=  623 RMS= 0.88053E-03 Markov E=    -419.3046675     t=   871576.1
Qu     218192 E=     -419.3046722924 steps=  529 RMS= 0.81171E-03 Markov E=    -419.3046675     t=   871577.9
Qu     218193 E=     -382.9358095608 steps=  986 RMS= 0.82376E-03 Markov E=    -419.3046723     t=   871582.3
Qu     218194 E=     -412.2563889337 steps=  723 RMS= 0.90889E-03 Markov E=    -419.3046723     t=   871585.3
Qu     218195 E=     -416.0413913827 steps=  439 RMS= 0.98261E-03 Markov E=    -419.3046723     t=   871586.7
Qu     218196 E=     -419.3047154071 steps=  602 RMS= 0.93149E-03 Markov E=    -419.3046723     t=   871589.0
Qu     218197 E=     -394.8725230350 steps=  465 RMS= 0.89698E-03 Markov E=    -419.3047154     t=   871590.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218198  did not converge
Qu     218198 E=     2083.7642688443 steps=  993 RMS= 0.48073E-01 Markov E=    -419.3047154     t=   871594.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218199  did not converge
Qu     218199 E=   557935.6800512841 steps= 8356 RMS= 0.76340E-02 Markov E=    -419.3047154     t=   871641.0
Qu     218200 E=     3271.9537985811 steps= 1048 RMS= 0.91122E-03 Markov E=    -419.3047154     t=   871645.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     218201 E=     -410.1312883291 steps=  710 RMS= 0.92740E-03 Markov E=    -419.3047154     t=   871648.6
Qu     218202 E=     -387.0175469934 steps=  669 RMS= 0.96550E-03 Markov E=    -419.3047154     t=   871651.1
Qu     218203 E=     -406.3650857396 steps=  865 RMS= 0.95939E-03 Markov E=    -419.3047154     t=   871654.8
Qu     218204 E=     -415.1885954278 steps=  500 RMS= 0.92925E-03 Markov E=    -419.3047154     t=   871656.6
Qu     218205 E=     -417.4124919744 steps=  854 RMS= 0.85587E-03 Markov E=    -419.3047154     t=   871660.3
Qu     218206 E=     -416.8777493308 steps=  388 RMS= 0.98808E-03 Markov E=    -419.3047154     t=   871661.5
Qu     218207 E=     -398.8708460712 steps=  412 RMS= 0.97151E-03 Markov E=    -419.3047154     t=   871662.7
Qu     218208 E=     -379.4182558502 steps=  536 RMS= 0.99229E-03 Markov E=    -419.3047154     t=   871664.6
Qu     218209 E=     -400.8310314809 steps=  480 RMS= 0.95880E-03 Markov E=    -419.3047154     t=   871666.2
Qu     218210 E=     -392.4577225458 steps= 1131 RMS= 0.85824E-03 Markov E=    -419.3047154     t=   871671.3
Qu     218211 E=     -411.5432909495 steps=  566 RMS= 0.92784E-03 Markov E=    -419.3047154     t=   871673.4
Qu     218212 E=     -398.2486478252 steps=  707 RMS= 0.91463E-03 Markov E=    -419.3047154     t=   871676.2
Qu     218213 E=     -410.1312159895 steps=  320 RMS= 0.96716E-03 Markov E=    -419.3047154     t=   871677.1
Qu     218214 E=     -390.2898407726 steps=  785 RMS= 0.81275E-03 Markov E=    -419.3047154     t=   871680.3
Qu     218215 E=     -412.2829071958 steps=  622 RMS= 0.89957E-03 Markov E=    -419.3047154     t=   871682.6
Qu     218216 E=     -408.4109239662 steps=  697 RMS= 0.82486E-03 Markov E=    -419.3047154     t=   871685.4
Qu     218217 E=     -411.5432899255 steps=  489 RMS= 0.94758E-03 Markov E=    -419.3047154     t=   871687.1
Qu     218218 E=     -395.7035579755 steps=  749 RMS= 0.87386E-03 Markov E=    -419.3047154     t=   871690.2
Qu     218219 E=     -415.9270997756 steps=  384 RMS= 0.94576E-03 Markov E=    -419.3047154     t=   871691.3
Qu     218220 E=     -419.3046698958 steps=  310 RMS= 0.98175E-03 Markov E=    -419.3047154     t=   871692.2
Qu     218221 E=     -411.5707119287 steps=  723 RMS= 0.83726E-03 Markov E=    -419.3046699     t=   871695.1
Qu     218222 E=     -409.5917092213 steps=  461 RMS= 0.94723E-03 Markov E=    -419.3046699     t=   871696.7
Qu     218223 E=     -411.2070494941 steps=  362 RMS= 0.88104E-03 Markov E=    -419.3046699     t=   871697.7
Qu     218224 E=     -411.5432865949 steps=  514 RMS= 0.97111E-03 Markov E=    -419.3046699     t=   871699.5
Qu     218225 E=     -418.8625807763 steps=  657 RMS= 0.81464E-03 Markov E=    -419.3046699     t=   871702.2
Qu     218226 E=     -411.1591533839 steps=  729 RMS= 0.90355E-03 Markov E=    -418.8625808     t=   871705.2
Qu     218227 E=     -408.4248057329 steps=  857 RMS= 0.73976E-03 Markov E=    -418.8625808     t=   871708.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218228  did not converge
Qu     218228 E=  1027820.7195581920 steps= 7900 RMS= 0.21413E-01 Markov E=    -418.8625808     t=   871753.7
Qu     218229 E=     -406.1812087806 steps=  403 RMS= 0.89616E-03 Markov E=    -418.8625808     t=   871754.9
Qu     218230 E=     -396.3693189452 steps=  939 RMS= 0.78257E-03 Markov E=    -418.8625808     t=   871759.1
Qu     218231 E=     -402.0131403270 steps=  430 RMS= 0.84873E-03 Markov E=    -418.8625808     t=   871760.4
Qu     218232 E=     -394.7588370074 steps=  558 RMS= 0.96227E-03 Markov E=    -418.8625808     t=   871762.3
WARNING - Quench  218233  did not converge
Qu     218233 E=   413662.6731572860 steps=10000 RMS= 0.31675     Markov E=    -418.8625808     t=   871819.1
Qu     218234 E=     -413.5848217156 steps=  535 RMS= 0.82129E-03 Markov E=    -418.8625808     t=   871821.0
Qu     218235 E=     -411.4038748740 steps=  559 RMS= 0.87135E-03 Markov E=    -418.8625808     t=   871823.1
Qu     218236 E=     -417.0941997851 steps=  600 RMS= 0.84597E-03 Markov E=    -418.8625808     t=   871825.4
Qu     218237 E=     -403.3917328858 steps=  458 RMS= 0.88427E-03 Markov E=    -418.8625808     t=   871826.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218238  did not converge
Qu     218238 E=   413657.7822257517 steps= 8277 RMS= 0.10591E-01 Markov E=    -418.8625808     t=   871873.8
Qu     218239 E=     -395.4396826038 steps=  532 RMS= 0.58531E-03 Markov E=    -418.8625808     t=   871875.7
Qu     218240 E=     -414.2285576843 steps= 1004 RMS= 0.89316E-03 Markov E=    -418.8625808     t=   871880.4
Qu     218241 E=     -398.3421885274 steps=  851 RMS= 0.60116E-03 Markov E=    -418.8625808     t=   871884.1
Qu     218242 E=     -402.5640135956 steps=  454 RMS= 0.89158E-03 Markov E=    -418.8625808     t=   871885.6
Qu     218243 E=     -400.3128613644 steps=  505 RMS= 0.88252E-03 Markov E=    -418.8625808     t=   871887.4
Qu     218244 E=     -412.1103055648 steps=  443 RMS= 0.71870E-03 Markov E=    -418.8625808     t=   871888.8
Qu     218245 E=     -414.3352621911 steps=  345 RMS= 0.96914E-03 Markov E=    -418.8625808     t=   871889.8
Qu     218246 E=     -401.7075835698 steps=  598 RMS= 0.98448E-03 Markov E=    -418.8625808     t=   871892.1
Qu     218247 E=     -398.5987082213 steps=  696 RMS= 0.76618E-03 Markov E=    -418.8625808     t=   871894.9
Qu     218248 E=     -418.8623685400 steps=  274 RMS= 0.91450E-03 Markov E=    -418.8625808     t=   871895.6
Qu     218249 E=     -414.0552661998 steps=  466 RMS= 0.88743E-03 Markov E=    -418.8623685     t=   871897.1
Qu     218250 E=     3314.0436083488 steps=  927 RMS= 0.98323E-03 Markov E=    -418.8623685     t=   871901.2
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     218251 E=     -411.4866934149 steps=  509 RMS= 0.80680E-03 Markov E=    -418.8623685     t=   871903.0
Qu     218252 E=     -419.8988643101 steps=  481 RMS= 0.95339E-03 Markov E=    -418.8623685     t=   871904.6
Qu     218253 E=     -419.8988640067 steps=  423 RMS= 0.90723E-03 Markov E=    -419.8988643     t=   871905.9
Qu     218254 E=     -377.9933767523 steps=  418 RMS= 0.91889E-03 Markov E=    -419.8988640     t=   871907.3
Qu     218255 E=     -394.3049955570 steps=  589 RMS= 0.97961E-03 Markov E=    -419.8988640     t=   871909.5
Qu     218256 E=     -400.4602932008 steps=  580 RMS= 0.87141E-03 Markov E=    -419.8988640     t=   871911.7
Qu     218257 E=     -398.7393479333 steps=  548 RMS= 0.91524E-03 Markov E=    -419.8988640     t=   871913.6
Qu     218258 E=     -405.7359004986 steps=  698 RMS= 0.94449E-03 Markov E=    -419.8988640     t=   871916.5
Qu     218259 E=     -419.8988260938 steps=  340 RMS= 0.97522E-03 Markov E=    -419.8988640     t=   871917.5
Qu     218260 E=     -415.1614480072 steps=  633 RMS= 0.81211E-03 Markov E=    -419.8988261     t=   871920.0
Qu     218261 E=     -410.9622351405 steps=  713 RMS= 0.95781E-03 Markov E=    -419.8988261     t=   871923.0
WARNING - Quench  218262  did not converge
Qu     218262 E=   413685.1443480194 steps=10000 RMS=  20.023     Markov E=    -419.8988261     t=   871980.2
WARNING - Quench  218263  did not converge
Qu     218263 E=   969897.8920678473 steps=10000 RMS=  3.7068     Markov E=    -419.8988261     t=   872037.2
Qu     218264 E=     -419.7265696171 steps=  403 RMS= 0.75267E-03 Markov E=    -419.8988261     t=   872038.4
Qu     218265 E=     -419.7265704540 steps=  380 RMS= 0.90208E-03 Markov E=    -419.7265696     t=   872039.6
Qu     218266 E=     -420.6183265973 steps=  401 RMS= 0.97486E-03 Markov E=    -419.7265705     t=   872040.8
Qu     218267 E=     -414.5871093911 steps=  758 RMS= 0.94874E-03 Markov E=    -420.6183266     t=   872043.9
Qu     218268 E=     -420.3223500291 steps=  335 RMS= 0.85006E-03 Markov E=    -420.6183266     t=   872044.9
Qu     218269 E=     -413.0455075325 steps=  358 RMS= 0.81708E-03 Markov E=    -420.3223500     t=   872045.9
Qu     218270 E=   148497.7702476681 steps= 4996 RMS= 0.97810E-03 Markov E=    -420.3223500     t=   872072.6
Qu     218271 E=     -412.7485441554 steps=  471 RMS= 0.92141E-03 Markov E=    -420.3223500     t=   872074.2
Qu     218272 E=     -416.7518358883 steps=  641 RMS= 0.82319E-03 Markov E=    -420.3223500     t=   872076.7
Qu     218273 E=     -416.4637100359 steps=  310 RMS= 0.80143E-03 Markov E=    -420.3223500     t=   872077.6
Qu     218274 E=     -408.4705018467 steps=  522 RMS= 0.85765E-03 Markov E=    -420.3223500     t=   872079.4
Qu     218275 E=     -369.3161642781 steps=  946 RMS= 0.75619E-03 Markov E=    -420.3223500     t=   872083.7
Qu     218276 E=     -413.6624013708 steps=  491 RMS= 0.86098E-03 Markov E=    -420.3223500     t=   872085.3
Qu     218277 E=     -405.5831828081 steps=  597 RMS= 0.98617E-03 Markov E=    -420.3223500     t=   872087.6
Qu     218278 E=     -420.1879379067 steps=  499 RMS= 0.85034E-03 Markov E=    -420.3223500     t=   872089.3
Qu     218279 E=     -416.1466203138 steps=  402 RMS= 0.99423E-03 Markov E=    -420.1879379     t=   872090.5
Qu     218280 E=     -395.8693836527 steps=  631 RMS= 0.96785E-03 Markov E=    -420.1879379     t=   872093.0
Qu     218281 E=     -419.2410464488 steps=  415 RMS= 0.94536E-03 Markov E=    -420.1879379     t=   872094.3
Qu     218282 E=     -416.2542866735 steps=  348 RMS= 0.96348E-03 Markov E=    -419.2410464     t=   872095.3
Qu     218283 E=     -399.9378081679 steps=  422 RMS= 0.66862E-03 Markov E=    -419.2410464     t=   872096.6
Qu     218284 E=     -399.4882389624 steps=  386 RMS= 0.99976E-03 Markov E=    -419.2410464     t=   872097.7
Qu     218285 E=     -416.6473116118 steps=  291 RMS= 0.95064E-03 Markov E=    -419.2410464     t=   872098.5
Qu     218286 E=     -412.7380821541 steps=  370 RMS= 0.87135E-03 Markov E=    -419.2410464     t=   872099.5
Qu     218287 E=     -420.1879621269 steps=  454 RMS= 0.95446E-03 Markov E=    -419.2410464     t=   872101.0
Qu     218288 E=     -388.4896857508 steps= 1200 RMS= 0.69407E-03 Markov E=    -420.1879621     t=   872106.4
Qu     218289 E=     2099.6135017247 steps=  687 RMS= 0.77360E-03 Markov E=    -420.1879621     t=   872109.1
Qu     218290 E=     -420.1879730283 steps=  345 RMS= 0.69748E-03 Markov E=    -420.1879621     t=   872110.1
Qu     218291 E=     -403.0710137557 steps=  609 RMS= 0.71817E-03 Markov E=    -420.1879730     t=   872112.3
Qu     218292 E=     -395.5232977516 steps=  344 RMS= 0.81748E-03 Markov E=    -420.1879730     t=   872113.3
Qu     218293 E=     -417.8554893587 steps=  248 RMS= 0.96172E-03 Markov E=    -420.1879730     t=   872113.9
Qu     218294 E=     -396.5114793278 steps=  473 RMS= 0.95534E-03 Markov E=    -420.1879730     t=   872115.6
Qu     218295 E=     -410.4507271327 steps=  407 RMS= 0.85535E-03 Markov E=    -420.1879730     t=   872116.8
Qu     218296 E=     -420.1879654616 steps=  440 RMS= 0.98627E-03 Markov E=    -420.1879730     t=   872118.2
Qu     218297 E=     -420.1879801070 steps=  411 RMS= 0.90939E-03 Markov E=    -420.1879655     t=   872119.5
Qu     218298 E=     -417.9829304657 steps=  355 RMS= 0.80786E-03 Markov E=    -420.1879801     t=   872120.5
Qu     218299 E=     -420.1879648505 steps=  348 RMS= 0.89354E-03 Markov E=    -420.1879801     t=   872121.6
Qu     218300 E=     -401.4204849188 steps=  464 RMS= 0.70966E-03 Markov E=    -420.1879649     t=   872123.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     218301 E=     -418.2469179195 steps=  413 RMS= 0.95226E-03 Markov E=    -420.1879649     t=   872124.4
Qu     218302 E=     -420.1879769294 steps=  409 RMS= 0.97721E-03 Markov E=    -420.1879649     t=   872125.7
Qu     218303 E=     -399.4401515982 steps=  773 RMS= 0.96264E-03 Markov E=    -420.1879769     t=   872128.9
Qu     218304 E=     -402.1031882784 steps=  790 RMS= 0.63820E-03 Markov E=    -420.1879769     t=   872132.3
Qu     218305 E=     -420.1879765306 steps=  354 RMS= 0.89273E-03 Markov E=    -420.1879769     t=   872133.3
Qu     218306 E=     -420.1879704482 steps=  354 RMS= 0.88101E-03 Markov E=    -420.1879765     t=   872134.3
Qu     218307 E=     -423.2020737832 steps=  321 RMS= 0.93406E-03 Markov E=    -420.1879704     t=   872135.2
Qu     218308 E=     -397.8123347046 steps=  796 RMS= 0.78868E-03 Markov E=    -423.2020738     t=   872138.6
Qu     218309 E=     -419.8988684424 steps=  350 RMS= 0.97557E-03 Markov E=    -423.2020738     t=   872139.6
Qu     218310 E=     -413.1482260438 steps=  374 RMS= 0.73257E-03 Markov E=    -423.2020738     t=   872140.6
Qu     218311 E=     -411.9112775217 steps=  661 RMS= 0.90502E-03 Markov E=    -423.2020738     t=   872143.2
Qu     218312 E=     -390.4223894223 steps=  482 RMS= 0.92843E-03 Markov E=    -423.2020738     t=   872144.8
Qu     218313 E=     -406.8399799424 steps=  415 RMS= 0.85734E-03 Markov E=    -423.2020738     t=   872146.1
Qu     218314 E=     -396.5482892332 steps=  770 RMS= 0.94015E-03 Markov E=    -423.2020738     t=   872149.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218315  did not converge
Qu     218315 E=  1734924.4533162940 steps= 4927 RMS= 0.35229E-01 Markov E=    -423.2020738     t=   872176.6
Qu     218316 E=     -417.8244173632 steps=  318 RMS= 0.99348E-03 Markov E=    -423.2020738     t=   872177.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218317  did not converge
Qu     218317 E=   557938.6377114123 steps= 6350 RMS= 0.12745E-01 Markov E=    -423.2020738     t=   872212.5
Qu     218318 E=     -410.1796380740 steps=  588 RMS= 0.92422E-03 Markov E=    -423.2020738     t=   872214.7
Qu     218319 E=     -408.9824659143 steps=  656 RMS= 0.96533E-03 Markov E=    -423.2020738     t=   872217.2
Qu     218320 E=     -381.3301677173 steps=  612 RMS= 0.90643E-03 Markov E=    -423.2020738     t=   872219.5
Qu     218321 E=     -418.8929985019 steps=  458 RMS= 0.76808E-03 Markov E=    -423.2020738     t=   872221.0
Qu     218322 E=     -400.9141385204 steps=  717 RMS= 0.67115E-03 Markov E=    -423.2020738     t=   872224.0
Qu     218323 E=     -408.6844113482 steps=  693 RMS= 0.80283E-03 Markov E=    -423.2020738     t=   872226.8
Qu     218324 E=     -423.2020675828 steps=  313 RMS= 0.80263E-03 Markov E=    -423.2020738     t=   872227.6
Qu     218325 E=     -384.3370260272 steps=  705 RMS= 0.71096E-03 Markov E=    -423.2020676     t=   872230.5
Qu     218326 E=     -416.0407493649 steps=  629 RMS= 0.82759E-03 Markov E=    -423.2020676     t=   872232.9
Qu     218327 E=     -423.2299259933 steps=  331 RMS= 0.81240E-03 Markov E=    -423.2020676     t=   872233.9
Qu     218328 E=     -416.4024995928 steps=  322 RMS= 0.90290E-03 Markov E=    -423.2299260     t=   872234.7
Qu     218329 E=     -399.6949696862 steps=  541 RMS= 0.80069E-03 Markov E=    -423.2299260     t=   872236.6
Qu     218330 E=     3265.3815985911 steps=  560 RMS= 0.93871E-03 Markov E=    -423.2299260     t=   872238.6
Qu     218331 E=     -408.2350729899 steps=  436 RMS= 0.93988E-03 Markov E=    -423.2299260     t=   872240.0
Qu     218332 E=     -420.1879776639 steps=  585 RMS= 0.83545E-03 Markov E=    -423.2299260     t=   872242.2
Qu     218333 E=     -418.8624039639 steps=  422 RMS= 0.86797E-03 Markov E=    -423.2299260     t=   872243.5
Qu     218334 E=     -403.7010602547 steps=  494 RMS= 0.98870E-03 Markov E=    -423.2299260     t=   872245.2
Qu     218335 E=     -414.4692610498 steps=  382 RMS= 0.59057E-03 Markov E=    -423.2299260     t=   872246.3
Qu     218336 E=     -421.7601423721 steps=  377 RMS= 0.78580E-03 Markov E=    -423.2299260     t=   872247.4
Qu     218337 E=     -403.7849584047 steps=  680 RMS= 0.90511E-03 Markov E=    -423.2299260     t=   872250.1
Qu     218338 E=     -411.0580286429 steps=  778 RMS= 0.93958E-03 Markov E=    -423.2299260     t=   872253.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218339  did not converge
Qu     218339 E=   432009.2083896226 steps= 5479 RMS= 0.53234E-02 Markov E=    -423.2299260     t=   872283.5
Qu     218340 E=     -414.5385758898 steps=  434 RMS= 0.97358E-03 Markov E=    -423.2299260     t=   872284.8
Qu     218341 E=     -406.9820918063 steps=  472 RMS= 0.96681E-03 Markov E=    -423.2299260     t=   872286.4
Qu     218342 E=     -408.3612351449 steps=  545 RMS= 0.96559E-03 Markov E=    -423.2299260     t=   872288.4
Qu     218343 E=     -405.4594030952 steps=  613 RMS= 0.88219E-03 Markov E=    -423.2299260     t=   872290.8
Qu     218344 E=     -413.9404088727 steps=  332 RMS= 0.99189E-03 Markov E=    -423.2299260     t=   872291.7
Qu     218345 E=     -387.8649536983 steps=  815 RMS= 0.67296E-03 Markov E=    -423.2299260     t=   872295.2
Qu     218346 E=     -401.2484983638 steps=  484 RMS= 0.93388E-03 Markov E=    -423.2299260     t=   872296.9
Qu     218347 E=     -411.4096721087 steps=  605 RMS= 0.84893E-03 Markov E=    -423.2299260     t=   872299.3
Qu     218348 E=     -416.2853106213 steps=  359 RMS= 0.92692E-03 Markov E=    -423.2299260     t=   872300.3
Qu     218349 E=     -411.1931783168 steps=  509 RMS= 0.97990E-03 Markov E=    -423.2299260     t=   872302.1
Qu     218350 E=     -402.7120947567 steps=  725 RMS= 0.98948E-03 Markov E=    -423.2299260     t=   872305.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     218351 E=     -399.5857653268 steps=  547 RMS= 0.71608E-03 Markov E=    -423.2299260     t=   872307.2
Qu     218352 E=     -408.9986342017 steps=  310 RMS= 0.80476E-03 Markov E=    -423.2299260     t=   872308.0
Qu     218353 E=     -406.8713719834 steps=  564 RMS= 0.99058E-03 Markov E=    -423.2299260     t=   872310.2
Qu     218354 E=     3290.0501082659 steps=  356 RMS= 0.81482E-03 Markov E=    -423.2299260     t=   872311.2
Qu     218355 E=     -415.1861019138 steps=  472 RMS= 0.87914E-03 Markov E=    -423.2299260     t=   872312.8
Qu     218356 E=     -412.0145775680 steps=  524 RMS= 0.99494E-03 Markov E=    -423.2299260     t=   872314.7
Qu     218357 E=     -417.8546071414 steps=  438 RMS= 0.96711E-03 Markov E=    -423.2299260     t=   872316.1
Qu     218358 E=     -400.3828685376 steps=  699 RMS= 0.85991E-03 Markov E=    -423.2299260     t=   872318.9
Qu     218359 E=     -415.7502195192 steps=  296 RMS= 0.75281E-03 Markov E=    -423.2299260     t=   872319.7
Qu     218360 E=     -418.8515410483 steps=  337 RMS= 0.84769E-03 Markov E=    -423.2299260     t=   872320.6
Qu     218361 E=     -417.7400593547 steps=  415 RMS= 0.88001E-03 Markov E=    -423.2299260     t=   872321.9
Qu     218362 E=     -414.2380871276 steps=  432 RMS= 0.89382E-03 Markov E=    -423.2299260     t=   872323.3
Qu     218363 E=     -408.3875225111 steps=  728 RMS= 0.75489E-03 Markov E=    -423.2299260     t=   872326.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218364  did not converge
Qu     218364 E=   413654.7838725891 steps= 6227 RMS= 0.40782E-02 Markov E=    -423.2299260     t=   872361.2
Qu     218365 E=     -416.3659657545 steps=  373 RMS= 0.99838E-03 Markov E=    -423.2299260     t=   872362.3
Qu     218366 E=     -419.0992605663 steps=  312 RMS= 0.98794E-03 Markov E=    -423.2299260     t=   872363.2
Qu     218367 E=     -419.8988666029 steps=  506 RMS= 0.83160E-03 Markov E=    -423.2299260     t=   872365.0
Qu     218368 E=     -413.3245812354 steps=  300 RMS= 0.95775E-03 Markov E=    -423.2299260     t=   872365.8
Qu     218369 E=     -416.6450784706 steps=  513 RMS= 0.97105E-03 Markov E=    -423.2299260     t=   872367.7
Qu     218370 E=     -415.2347581780 steps=  482 RMS= 0.95246E-03 Markov E=    -423.2299260     t=   872369.3
Qu     218371 E=     -417.5751996633 steps=  339 RMS= 0.97013E-03 Markov E=    -423.2299260     t=   872370.3
Qu     218372 E=     -415.2347774636 steps=  678 RMS= 0.99641E-03 Markov E=    -423.2299260     t=   872373.1
Qu     218373 E=     -422.6988748529 steps=  415 RMS= 0.87576E-03 Markov E=    -423.2299260     t=   872374.4
Qu     218374 E=     -413.9932264291 steps=  368 RMS= 0.97363E-03 Markov E=    -422.6988749     t=   872375.5
Qu     218375 E=     -399.8825476922 steps=  649 RMS= 0.92293E-03 Markov E=    -422.6988749     t=   872378.0
Qu     218376 E=     -409.6643388875 steps=  654 RMS= 0.87364E-03 Markov E=    -422.6988749     t=   872380.6
Qu     218377 E=     -387.6734913052 steps=  602 RMS= 0.85354E-03 Markov E=    -422.6988749     t=   872382.9
Qu     218378 E=     -403.2890417282 steps=  419 RMS= 0.91677E-03 Markov E=    -422.6988749     t=   872384.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218379  did not converge
Qu     218379 E=   403332.4137920048 steps= 8427 RMS= 0.19123E-01 Markov E=    -422.6988749     t=   872430.5
Qu     218380 E=     -400.5806571428 steps=  488 RMS= 0.82155E-03 Markov E=    -422.6988749     t=   872432.2
Qu     218381 E=     -419.7265668438 steps=  416 RMS= 0.95699E-03 Markov E=    -422.6988749     t=   872433.5
Qu     218382 E=     -408.6653004866 steps=  473 RMS= 0.90579E-03 Markov E=    -422.6988749     t=   872435.1
Qu     218383 E=     -401.2641186147 steps=  511 RMS= 0.91619E-03 Markov E=    -422.6988749     t=   872436.9
Qu     218384 E=     -398.9174375595 steps=  677 RMS= 0.99298E-03 Markov E=    -422.6988749     t=   872439.5
Qu     218385 E=     -407.9614429535 steps=  552 RMS= 0.88350E-03 Markov E=    -422.6988749     t=   872441.5
Qu     218386 E=     -393.6251848429 steps=  420 RMS= 0.97230E-03 Markov E=    -422.6988749     t=   872442.8
Qu     218387 E=     -397.8545430456 steps=  986 RMS= 0.99073E-03 Markov E=    -422.6988749     t=   872447.2
Qu     218388 E=     -404.6914644743 steps=  664 RMS= 0.97943E-03 Markov E=    -422.6988749     t=   872449.8
Qu     218389 E=     -420.5620059351 steps=  344 RMS= 0.92028E-03 Markov E=    -422.6988749     t=   872450.8
Qu     218390 E=     -394.1122733930 steps=  537 RMS= 0.96089E-03 Markov E=    -422.6988749     t=   872452.7
Qu     218391 E=     -397.3563168031 steps=  508 RMS= 0.97902E-03 Markov E=    -422.6988749     t=   872454.5
Qu     218392 E=     -413.6787571350 steps=  331 RMS= 0.96216E-03 Markov E=    -422.6988749     t=   872455.4
Qu     218393 E=     -415.6091884291 steps=  565 RMS= 0.92285E-03 Markov E=    -422.6988749     t=   872457.5
Qu     218394 E=     -400.0738320732 steps=  478 RMS= 0.83055E-03 Markov E=    -422.6988749     t=   872459.1
Qu     218395 E=     -410.8156388387 steps=  653 RMS= 0.95627E-03 Markov E=    -422.6988749     t=   872461.7
Qu     218396 E=     -406.7113751790 steps=  526 RMS= 0.90960E-03 Markov E=    -422.6988749     t=   872463.5
Qu     218397 E=     -412.0152550649 steps=  443 RMS= 0.95501E-03 Markov E=    -422.6988749     t=   872464.9
Qu     218398 E=     -402.9679664254 steps=  684 RMS= 0.80007E-03 Markov E=    -422.6988749     t=   872467.6
Qu     218399 E=     -423.2020731510 steps=  294 RMS= 0.59626E-03 Markov E=    -422.6988749     t=   872468.4
Qu     218400 E=     -409.6443335966 steps=  455 RMS= 0.96801E-03 Markov E=    -423.2020732     t=   872469.9
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     218401 E=     -412.7083373518 steps=  354 RMS= 0.94555E-03 Markov E=    -423.2020732     t=   872471.0
Qu     218402 E=     -417.9756069281 steps=  347 RMS= 0.92861E-03 Markov E=    -423.2020732     t=   872472.0
Qu     218403 E=     -414.8325353183 steps=  399 RMS= 0.99084E-03 Markov E=    -423.2020732     t=   872473.2
Qu     218404 E=     -417.9755994611 steps=  353 RMS= 0.91390E-03 Markov E=    -423.2020732     t=   872474.2
Qu     218405 E=     -397.4347791370 steps=  756 RMS= 0.85466E-03 Markov E=    -423.2020732     t=   872477.3
Qu     218406 E=     -402.0400812936 steps=  653 RMS= 0.77071E-03 Markov E=    -423.2020732     t=   872479.8
Qu     218407 E=     -412.2423961618 steps=  446 RMS= 0.92806E-03 Markov E=    -423.2020732     t=   872481.3
Qu     218408 E=     -405.7867325375 steps=  725 RMS= 0.98559E-03 Markov E=    -423.2020732     t=   872484.2
Qu     218409 E=     -409.4891766351 steps=  400 RMS= 0.92074E-03 Markov E=    -423.2020732     t=   872485.5
Qu     218410 E=     -416.0608732142 steps=  487 RMS= 0.92037E-03 Markov E=    -423.2020732     t=   872487.2
Qu     218411 E=     -411.3921014961 steps=  597 RMS= 0.98979E-03 Markov E=    -423.2020732     t=   872489.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218412  did not converge
Qu     218412 E=   426687.5813512880 steps= 9576 RMS= 0.22141E-02 Markov E=    -423.2020732     t=   872543.3
Qu     218413 E=     -397.8479215431 steps=  519 RMS= 0.84529E-03 Markov E=    -423.2020732     t=   872545.2
Qu     218414 E=     -413.1735874179 steps=  328 RMS= 0.83708E-03 Markov E=    -423.2020732     t=   872546.2
Qu     218415 E=     -423.2020671242 steps=  247 RMS= 0.97499E-03 Markov E=    -423.2020732     t=   872546.8
Qu     218416 E=     -404.3959436001 steps=  519 RMS= 0.94425E-03 Markov E=    -423.2020671     t=   872548.7
Qu     218417 E=     -403.0704747017 steps=  514 RMS= 0.92880E-03 Markov E=    -423.2020671     t=   872550.5
WARNING - Quench  218418  did not converge
Qu     218418 E=  1027415.2427802380 steps=10000 RMS= 0.41717     Markov E=    -423.2020671     t=   872608.0
Qu     218419 E=     -415.4269404119 steps=  430 RMS= 0.87014E-03 Markov E=    -423.2020671     t=   872609.4
Qu     218420 E=     -416.0970283074 steps=  725 RMS= 0.96398E-03 Markov E=    -423.2020671     t=   872612.5
Qu     218421 E=     -412.2870607293 steps=  599 RMS= 0.91818E-03 Markov E=    -423.2020671     t=   872614.8
Qu     218422 E=     -387.1938726429 steps=  714 RMS= 0.95170E-03 Markov E=    -423.2020671     t=   872617.8
Qu     218423 E=     -384.8492023743 steps=  688 RMS= 0.92604E-03 Markov E=    -423.2020671     t=   872620.6
Qu     218424 E=     -420.6183421141 steps=  362 RMS= 0.88289E-03 Markov E=    -423.2020671     t=   872621.7
Qu     218425 E=     -402.2723869037 steps=  527 RMS= 0.99218E-03 Markov E=    -423.2020671     t=   872623.5
Qu     218426 E=     -415.1506621550 steps=  406 RMS= 0.98424E-03 Markov E=    -423.2020671     t=   872624.8
Qu     218427 E=     -397.8248280498 steps=  526 RMS= 0.97361E-03 Markov E=    -423.2020671     t=   872626.7
Qu     218428 E=     -412.7139376759 steps=  427 RMS= 0.84314E-03 Markov E=    -423.2020671     t=   872628.0
Qu     218429 E=     -403.6434109700 steps= 1029 RMS= 0.85907E-03 Markov E=    -423.2020671     t=   872632.7
Qu     218430 E=     -420.1879633359 steps=  347 RMS= 0.88408E-03 Markov E=    -423.2020671     t=   872633.7
Qu     218431 E=     -417.9104538511 steps=  303 RMS= 0.98263E-03 Markov E=    -423.2020671     t=   872634.5
Qu     218432 E=     -408.7324219975 steps=  382 RMS= 0.98560E-03 Markov E=    -423.2020671     t=   872635.6
Qu     218433 E=     -397.1183161504 steps=  458 RMS= 0.87242E-03 Markov E=    -423.2020671     t=   872637.1
Qu     218434 E=     -407.5899945183 steps=  399 RMS= 0.92931E-03 Markov E=    -423.2020671     t=   872638.3
Qu     218435 E=     -413.4063611723 steps=  273 RMS= 0.93293E-03 Markov E=    -423.2020671     t=   872639.0
Qu     218436 E=     -399.7791780522 steps=  499 RMS= 0.94610E-03 Markov E=    -423.2020671     t=   872640.8
Qu     218437 E=     -410.2888406978 steps=  508 RMS= 0.88912E-03 Markov E=    -423.2020671     t=   872642.5
Qu     218438 E=     -416.7876614065 steps=  401 RMS= 0.94564E-03 Markov E=    -423.2020671     t=   872643.8
Qu     218439 E=     -423.2020717842 steps=  271 RMS= 0.96786E-03 Markov E=    -423.2020671     t=   872644.5
Qu     218440 E=     -419.8988655763 steps=  482 RMS= 0.97260E-03 Markov E=    -423.2020718     t=   872646.2
Qu     218441 E=     -413.0871550961 steps=  471 RMS= 0.92670E-03 Markov E=    -423.2020718     t=   872647.8
Qu     218442 E=     -412.5354226911 steps=  424 RMS= 0.97548E-03 Markov E=    -423.2020718     t=   872649.2
Qu     218443 E=     -408.2350858149 steps=  489 RMS= 0.98454E-03 Markov E=    -423.2020718     t=   872650.9
Qu     218444 E=     -421.9398864011 steps=  289 RMS= 0.96967E-03 Markov E=    -423.2020718     t=   872651.7
Qu     218445 E=     -413.1464980143 steps=  372 RMS= 0.71645E-03 Markov E=    -423.2020718     t=   872652.8
Qu     218446 E=     -418.8929835674 steps=  261 RMS= 0.89595E-03 Markov E=    -423.2020718     t=   872653.4
Qu     218447 E=     -408.1185665192 steps=  532 RMS= 0.59169E-03 Markov E=    -423.2020718     t=   872655.4
Qu     218448 E=     -398.9767364973 steps=  735 RMS= 0.86150E-03 Markov E=    -423.2020718     t=   872658.5
Qu     218449 E=     -408.9605060825 steps=  736 RMS= 0.86076E-03 Markov E=    -423.2020718     t=   872661.6
Qu     218450 E=     -411.2383830635 steps=  467 RMS= 0.92500E-03 Markov E=    -423.2020718     t=   872663.2
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     218451 E=     -412.4502001642 steps=  374 RMS= 0.91405E-03 Markov E=    -423.2020718     t=   872664.3
Qu     218452 E=     -421.9398992447 steps=  465 RMS= 0.86043E-03 Markov E=    -423.2020718     t=   872665.8
Qu     218453 E=     -419.0828703119 steps=  378 RMS= 0.85769E-03 Markov E=    -421.9398992     t=   872667.0
Qu     218454 E=     -408.3232509305 steps=  378 RMS= 0.99233E-03 Markov E=    -421.9398992     t=   872668.1
Qu     218455 E=     -404.2672198104 steps=  525 RMS= 0.96849E-03 Markov E=    -421.9398992     t=   872670.0
Qu     218456 E=     -419.6280303528 steps=  499 RMS= 0.96586E-03 Markov E=    -421.9398992     t=   872671.8
Qu     218457 E=     -412.1569468729 steps=  479 RMS= 0.88572E-03 Markov E=    -421.9398992     t=   872673.4
Qu     218458 E=     -401.2668008969 steps=  470 RMS= 0.92819E-03 Markov E=    -421.9398992     t=   872675.0
Qu     218459 E=     -415.8691514771 steps=  463 RMS= 0.79017E-03 Markov E=    -421.9398992     t=   872676.6
Qu     218460 E=     -416.3291351901 steps=  512 RMS= 0.96399E-03 Markov E=    -421.9398992     t=   872678.4
Qu     218461 E=     -419.4466296558 steps=  295 RMS= 0.88472E-03 Markov E=    -421.9398992     t=   872679.2
Qu     218462 E=     -420.1879621401 steps=  345 RMS= 0.88848E-03 Markov E=    -421.9398992     t=   872680.2
Qu     218463 E=     -406.1172878328 steps=  415 RMS= 0.85621E-03 Markov E=    -421.9398992     t=   872681.6
Qu     218464 E=     -416.8427799719 steps=  598 RMS= 0.82558E-03 Markov E=    -421.9398992     t=   872683.9
Qu     218465 E=     -404.5081969004 steps=  523 RMS= 0.97610E-03 Markov E=    -421.9398992     t=   872685.8
Qu     218466 E=     -419.4466357007 steps=  307 RMS= 0.91067E-03 Markov E=    -421.9398992     t=   872686.6
Qu     218467 E=     -414.9006108993 steps=  379 RMS= 0.78924E-03 Markov E=    -421.9398992     t=   872687.8
Qu     218468 E=     -419.2410489779 steps=  324 RMS= 0.95323E-03 Markov E=    -421.9398992     t=   872688.7
Qu     218469 E=     -418.9429051057 steps=  707 RMS= 0.85518E-03 Markov E=    -419.2410490     t=   872691.6
Qu     218470 E=     -418.2469255589 steps=  619 RMS= 0.98548E-03 Markov E=    -418.9429051     t=   872694.0
Qu     218471 E=     -419.4365025633 steps=  327 RMS= 0.91771E-03 Markov E=    -418.9429051     t=   872694.9
Qu     218472 E=     -405.4304396475 steps=  755 RMS= 0.96241E-03 Markov E=    -419.4365026     t=   872698.0
Qu     218473 E=     -407.7008890819 steps=  550 RMS= 0.98423E-03 Markov E=    -419.4365026     t=   872700.0
Qu     218474 E=     -419.4364960218 steps=  326 RMS= 0.89368E-03 Markov E=    -419.4365026     t=   872700.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218475  did not converge
Qu     218475 E=   400963.1961898857 steps= 5355 RMS= 0.53565E-02 Markov E=    -419.4364960     t=   872731.0
Qu     218476 E=     -414.5925920836 steps=  513 RMS= 0.91817E-03 Markov E=    -419.4364960     t=   872732.8
Qu     218477 E=     -401.9474087056 steps=  485 RMS= 0.99460E-03 Markov E=    -419.4364960     t=   872734.5
Qu     218478 E=     -417.6589202483 steps=  505 RMS= 0.94810E-03 Markov E=    -419.4364960     t=   872736.2
Qu     218479 E=     -419.4364983127 steps=  291 RMS= 0.93365E-03 Markov E=    -419.4364960     t=   872737.0
Qu     218480 E=     -403.0590382248 steps=  333 RMS= 0.84493E-03 Markov E=    -419.4364983     t=   872738.0
Qu     218481 E=     -421.7193092217 steps=  542 RMS= 0.83902E-03 Markov E=    -419.4364983     t=   872739.9
Qu     218482 E=     -421.7193122107 steps=  334 RMS= 0.95601E-03 Markov E=    -421.7193092     t=   872740.9
Qu     218483 E=     -414.3114837063 steps=  342 RMS= 0.97990E-03 Markov E=    -421.7193122     t=   872741.8
Qu     218484 E=     -420.5093951952 steps=  391 RMS= 0.75654E-03 Markov E=    -421.7193122     t=   872743.0
Qu     218485 E=     -416.2145631646 steps=  390 RMS= 0.94804E-03 Markov E=    -421.7193122     t=   872744.2
Qu     218486 E=     -412.3406061741 steps=  378 RMS= 0.78789E-03 Markov E=    -421.7193122     t=   872745.4
Qu     218487 E=     -405.7638995725 steps=  734 RMS= 0.54312E-03 Markov E=    -421.7193122     t=   872748.3
Qu     218488 E=     -390.0545242233 steps=  604 RMS= 0.91357E-03 Markov E=    -421.7193122     t=   872750.5
Qu     218489 E=     -401.2767676225 steps=  732 RMS= 0.93079E-03 Markov E=    -421.7193122     t=   872753.5
Qu     218490 E=     -418.4749495767 steps=  393 RMS= 0.99511E-03 Markov E=    -421.7193122     t=   872754.7
Qu     218491 E=     -401.9962446360 steps=  418 RMS= 0.93281E-03 Markov E=    -421.7193122     t=   872756.0
Qu     218492 E=     -416.5104841455 steps=  358 RMS= 0.85579E-03 Markov E=    -421.7193122     t=   872757.0
Qu     218493 E=     -411.4786616272 steps=  422 RMS= 0.95892E-03 Markov E=    -421.7193122     t=   872758.4
Qu     218494 E=     -410.9901152007 steps=  547 RMS= 0.97476E-03 Markov E=    -421.7193122     t=   872760.3
Qu     218495 E=     -407.9083914423 steps=  325 RMS= 0.89002E-03 Markov E=    -421.7193122     t=   872761.2
Qu     218496 E=     -421.9398873839 steps=  404 RMS= 0.77690E-03 Markov E=    -421.7193122     t=   872762.5
Qu     218497 E=     -413.7715789816 steps=  429 RMS= 0.99156E-03 Markov E=    -421.9398874     t=   872763.8
Qu     218498 E=     -421.9398952542 steps=  275 RMS= 0.82738E-03 Markov E=    -421.9398874     t=   872764.5
Qu     218499 E=     -406.9765332023 steps=  829 RMS= 0.69072E-03 Markov E=    -421.9398953     t=   872768.0
Qu     218500 E=     -408.2525604056 steps=  596 RMS= 0.86459E-03 Markov E=    -421.9398953     t=   872770.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     218501 E=     -419.8143055065 steps=  437 RMS= 0.92178E-03 Markov E=    -421.9398953     t=   872771.7
WARNING - Quench  218502  did not converge
Qu     218502 E=   969898.1968867085 steps=10000 RMS= 0.97275     Markov E=    -421.9398953     t=   872828.3
Qu     218503 E=     -410.4507490529 steps=  505 RMS= 0.89674E-03 Markov E=    -421.9398953     t=   872830.1
Qu     218504 E=     -412.5006292815 steps=  369 RMS= 0.92427E-03 Markov E=    -421.9398953     t=   872831.2
Qu     218505 E=     -417.2597442711 steps=  328 RMS= 0.95721E-03 Markov E=    -421.9398953     t=   872832.1
Qu     218506 E=     -411.6158622943 steps=  719 RMS= 0.95989E-03 Markov E=    -421.9398953     t=   872835.1
Qu     218507 E=     -393.3672883823 steps=  446 RMS= 0.69373E-03 Markov E=    -421.9398953     t=   872836.5
Qu     218508 E=     -419.4466387054 steps=  329 RMS= 0.92350E-03 Markov E=    -421.9398953     t=   872837.4
Qu     218509 E=     -404.8913050170 steps=  587 RMS= 0.89549E-03 Markov E=    -421.9398953     t=   872839.7
Qu     218510 E=     -405.0822876078 steps=  496 RMS= 0.99493E-03 Markov E=    -421.9398953     t=   872841.5
Qu     218511 E=     -421.9398553527 steps=  241 RMS= 0.99907E-03 Markov E=    -421.9398953     t=   872842.1
Qu     218512 E=     -402.4133152649 steps=  374 RMS= 0.98675E-03 Markov E=    -421.9398554     t=   872843.2
Qu     218513 E=     -419.4466427155 steps=  428 RMS= 0.74479E-03 Markov E=    -421.9398554     t=   872844.6
Qu     218514 E=     -412.3083724378 steps=  397 RMS= 0.85460E-03 Markov E=    -421.9398554     t=   872845.8
Qu     218515 E=     -409.1683044782 steps=  532 RMS= 0.83251E-03 Markov E=    -421.9398554     t=   872847.8
Qu     218516 E=     -414.9472010348 steps=  440 RMS= 0.96657E-03 Markov E=    -421.9398554     t=   872849.2
Qu     218517 E=     -401.4204718123 steps=  597 RMS= 0.97296E-03 Markov E=    -421.9398554     t=   872851.5
Qu     218518 E=     -417.9756074939 steps=  325 RMS= 0.83269E-03 Markov E=    -421.9398554     t=   872852.4
Qu     218519 E=     3263.1282459062 steps=  666 RMS= 0.87824E-03 Markov E=    -417.9756075     t=   872855.1
Qu     218520 E=     -418.2469139839 steps=  332 RMS= 0.78101E-03 Markov E=    -417.9756075     t=   872856.0
Qu     218521 E=     -420.1879692555 steps=  296 RMS= 0.84600E-03 Markov E=    -418.2469140     t=   872856.8
Qu     218522 E=     -418.2469113743 steps=  381 RMS= 0.97914E-03 Markov E=    -420.1879693     t=   872858.0
Qu     218523 E=     -418.2469176370 steps=  292 RMS= 0.92149E-03 Markov E=    -420.1879693     t=   872858.8
Qu     218524 E=     -412.1567709936 steps=  435 RMS= 0.87978E-03 Markov E=    -420.1879693     t=   872860.2
Qu     218525 E=     -411.9562424312 steps=  742 RMS= 0.95685E-03 Markov E=    -420.1879693     t=   872863.4
Qu     218526 E=     -412.1569475227 steps=  428 RMS= 0.82133E-03 Markov E=    -420.1879693     t=   872864.7
Qu     218527 E=     -415.7764149092 steps=  439 RMS= 0.88160E-03 Markov E=    -420.1879693     t=   872866.2
Qu     218528 E=     -408.0421283155 steps=  509 RMS= 0.80691E-03 Markov E=    -420.1879693     t=   872868.0
Qu     218529 E=     -412.1569186073 steps=  386 RMS= 0.93345E-03 Markov E=    -420.1879693     t=   872869.2
Qu     218530 E=     -414.1809094356 steps=  434 RMS= 0.96486E-03 Markov E=    -420.1879693     t=   872870.6
Qu     218531 E=     -417.9755931706 steps=  426 RMS= 0.70164E-03 Markov E=    -420.1879693     t=   872872.0
Qu     218532 E=     -420.1879755824 steps=  459 RMS= 0.88155E-03 Markov E=    -420.1879693     t=   872873.5
Qu     218533 E=     -419.2595179411 steps=  496 RMS= 0.96860E-03 Markov E=    -420.1879756     t=   872875.2
Qu     218534 E=     -419.2595311615 steps=  507 RMS= 0.94343E-03 Markov E=    -419.2595179     t=   872877.1
Qu     218535 E=     -406.3718847926 steps=  430 RMS= 0.88242E-03 Markov E=    -419.2595312     t=   872878.4
Qu     218536 E=     -419.2595400368 steps=  313 RMS= 0.96836E-03 Markov E=    -419.2595312     t=   872879.3
Qu     218537 E=     -415.0408997314 steps=  497 RMS= 0.91304E-03 Markov E=    -419.2595400     t=   872881.0
Qu     218538 E=     -419.3898865397 steps=  617 RMS= 0.83979E-03 Markov E=    -419.2595400     t=   872883.4
Qu     218539 E=     -408.7013812865 steps=  474 RMS= 0.78980E-03 Markov E=    -419.3898865     t=   872885.0
Qu     218540 E=     -407.3742917776 steps=  422 RMS= 0.91871E-03 Markov E=    -419.3898865     t=   872886.4
Qu     218541 E=     -419.3898806476 steps=  448 RMS= 0.86334E-03 Markov E=    -419.3898865     t=   872887.8
Qu     218542 E=     -398.5559505557 steps=  534 RMS= 0.92722E-03 Markov E=    -419.3898806     t=   872889.8
Qu     218543 E=     -419.0571003951 steps=  384 RMS= 0.88009E-03 Markov E=    -419.3898806     t=   872890.9
Qu     218544 E=     -419.7438411870 steps=  369 RMS= 0.86756E-03 Markov E=    -419.0571004     t=   872892.0
Qu     218545 E=     -417.4175541014 steps=  291 RMS= 0.90629E-03 Markov E=    -419.7438412     t=   872892.8
Qu     218546 E=     -410.4210857583 steps=  545 RMS= 0.94830E-03 Markov E=    -419.7438412     t=   872894.8
Qu     218547 E=     -415.1027532624 steps=  505 RMS= 0.99842E-03 Markov E=    -419.7438412     t=   872896.6
Qu     218548 E=     -397.0102777654 steps=  808 RMS= 0.90923E-03 Markov E=    -419.7438412     t=   872900.0
Qu     218549 E=     -416.0648267421 steps=  351 RMS= 0.98201E-03 Markov E=    -419.7438412     t=   872901.0
Qu     218550 E=     -411.0625943181 steps=  398 RMS= 0.75930E-03 Markov E=    -419.7438412     t=   872902.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218551  did not converge
Qu     218551 E=   563763.6780455095 steps= 7677 RMS= 0.43207E-02 Markov E=    -419.7438412     t=   872945.0
Qu     218552 E=     -416.8243502397 steps=  355 RMS= 0.82796E-03 Markov E=    -419.7438412     t=   872946.1
Qu     218553 E=     -416.7577466775 steps=  531 RMS= 0.98277E-03 Markov E=    -419.7438412     t=   872948.0
Qu     218554 E=     -404.4213202080 steps=  532 RMS= 0.93925E-03 Markov E=    -419.7438412     t=   872949.9
Qu     218555 E=     -419.2595350061 steps=  484 RMS= 0.75201E-03 Markov E=    -419.7438412     t=   872951.6
Qu     218556 E=     -399.7785922409 steps=  587 RMS= 0.80851E-03 Markov E=    -419.7438412     t=   872953.8
Qu     218557 E=     -417.3043936606 steps=  411 RMS= 0.88357E-03 Markov E=    -419.7438412     t=   872955.1
Qu     218558 E=     -405.6286701627 steps=  514 RMS= 0.99373E-03 Markov E=    -419.7438412     t=   872956.9
Qu     218559 E=     -403.9791231127 steps=  864 RMS= 0.82244E-03 Markov E=    -419.7438412     t=   872960.7
Qu     218560 E=     -411.0170544591 steps=  369 RMS= 0.96027E-03 Markov E=    -419.7438412     t=   872961.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218561  did not converge
Qu     218561 E=  1032240.8873858990 steps= 9890 RMS= 0.16927E-01 Markov E=    -419.7438412     t=   873018.3
Qu     218562 E=     -398.5252739515 steps=  689 RMS= 0.79374E-03 Markov E=    -419.7438412     t=   873021.1
Qu     218563 E=     -417.3518636355 steps=  652 RMS= 0.97889E-03 Markov E=    -419.7438412     t=   873023.7
Qu     218564 E=     -411.0625970144 steps=  386 RMS= 0.74706E-03 Markov E=    -419.7438412     t=   873024.9
Qu     218565 E=     -405.2580320570 steps=  530 RMS= 0.75571E-03 Markov E=    -419.7438412     t=   873026.8
Qu     218566 E=     -419.7438517393 steps=  398 RMS= 0.93806E-03 Markov E=    -419.7438412     t=   873028.0
Qu     218567 E=     -402.9948260294 steps=  614 RMS= 0.93356E-03 Markov E=    -419.7438517     t=   873030.4
Qu     218568 E=     -397.0582648848 steps=  716 RMS= 0.68602E-03 Markov E=    -419.7438517     t=   873033.4
WARNING - Quench  218569  did not converge
Qu     218569 E=  1063461.7771842660 steps=10000 RMS= 0.92837     Markov E=    -419.7438517     t=   873088.4
Qu     218570 E=     -402.9948424247 steps=  614 RMS= 0.70177E-03 Markov E=    -419.7438517     t=   873090.7
Qu     218571 E=     -406.4386806814 steps=  617 RMS= 0.88791E-03 Markov E=    -419.7438517     t=   873093.0
Qu     218572 E=     -419.7438522206 steps=  293 RMS= 0.94702E-03 Markov E=    -419.7438517     t=   873093.8
Qu     218573 E=     -413.3838064020 steps=  541 RMS= 0.97326E-03 Markov E=    -419.7438522     t=   873095.7
Qu     218574 E=     -417.3043929685 steps=  528 RMS= 0.92874E-03 Markov E=    -419.7438522     t=   873097.5
Qu     218575 E=     -416.7577550271 steps=  499 RMS= 0.98700E-03 Markov E=    -419.7438522     t=   873099.2
Qu     218576 E=     -419.7438541203 steps=  340 RMS= 0.85093E-03 Markov E=    -419.7438522     t=   873100.2
Qu     218577 E=     -416.7035941656 steps=  703 RMS= 0.96747E-03 Markov E=    -419.7438541     t=   873103.0
Qu     218578 E=     -419.7438554820 steps=  347 RMS= 0.71967E-03 Markov E=    -419.7438541     t=   873104.0
Qu     218579 E=     -412.6961294590 steps=  403 RMS= 0.91773E-03 Markov E=    -419.7438555     t=   873105.2
Qu     218580 E=     -405.8101535205 steps=  751 RMS= 0.79396E-03 Markov E=    -419.7438555     t=   873108.2
Qu     218581 E=     -409.6013279331 steps=  840 RMS= 0.92735E-03 Markov E=    -419.7438555     t=   873111.7
Qu     218582 E=     -406.0803940449 steps=  616 RMS= 0.93282E-03 Markov E=    -419.7438555     t=   873114.0
Qu     218583 E=     -402.5789940666 steps=  359 RMS= 0.99953E-03 Markov E=    -419.7438555     t=   873115.0
Qu     218584 E=     -419.7438579354 steps=  340 RMS= 0.68948E-03 Markov E=    -419.7438555     t=   873116.0
Qu     218585 E=     -419.7438481714 steps=  352 RMS= 0.86580E-03 Markov E=    -419.7438579     t=   873117.0
Qu     218586 E=     -418.1366710684 steps=  382 RMS= 0.98731E-03 Markov E=    -419.7438482     t=   873118.1
Qu     218587 E=     -419.2595775920 steps=  681 RMS= 0.96160E-03 Markov E=    -418.1366711     t=   873120.8
Qu     218588 E=     -419.2595323258 steps=  291 RMS= 0.91006E-03 Markov E=    -419.2595776     t=   873121.5
Qu     218589 E=     -419.2595349102 steps=  313 RMS= 0.87753E-03 Markov E=    -419.2595323     t=   873122.4
Qu     218590 E=     -407.3348991520 steps=  731 RMS= 0.89208E-03 Markov E=    -419.2595349     t=   873125.3
Qu     218591 E=     -419.2595235604 steps=  307 RMS= 0.88401E-03 Markov E=    -419.2595349     t=   873126.1
Qu     218592 E=   147661.7076361018 steps= 4096 RMS= 0.73775E-03 Markov E=    -419.2595236     t=   873147.5
Qu     218593 E=     -415.3524648474 steps=  455 RMS= 0.69210E-03 Markov E=    -419.2595236     t=   873148.9
Qu     218594 E=     -418.8198975935 steps=  303 RMS= 0.80078E-03 Markov E=    -419.2595236     t=   873149.7
Qu     218595 E=     -419.2595288750 steps=  263 RMS= 0.85425E-03 Markov E=    -419.2595236     t=   873150.4
Qu     218596 E=     -413.3838128027 steps=  673 RMS= 0.85579E-03 Markov E=    -419.2595289     t=   873153.1
Qu     218597 E=     -410.1843454771 steps=  454 RMS= 0.78155E-03 Markov E=    -419.2595289     t=   873154.5
Qu     218598 E=     -394.7865013502 steps=  448 RMS= 0.98198E-03 Markov E=    -419.2595289     t=   873155.9
Qu     218599 E=     -419.2595260745 steps=  274 RMS= 0.85050E-03 Markov E=    -419.2595289     t=   873156.6
Qu     218600 E=     -396.3856917843 steps=  873 RMS= 0.93661E-03 Markov E=    -419.2595261     t=   873160.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     218601 E=     -383.7215511839 steps=  919 RMS= 0.78766E-03 Markov E=    -419.2595261     t=   873164.4
Qu     218602 E=     -413.3733937719 steps=  422 RMS= 0.93610E-03 Markov E=    -419.2595261     t=   873165.7
Qu     218603 E=     -403.4414929820 steps=  450 RMS= 0.98270E-03 Markov E=    -419.2595261     t=   873167.1
Qu     218604 E=     -404.1212464029 steps=  683 RMS= 0.95886E-03 Markov E=    -419.2595261     t=   873169.8
Qu     218605 E=     -418.7292982520 steps=  278 RMS= 0.79016E-03 Markov E=    -419.2595261     t=   873170.6
Qu     218606 E=     -418.7292915455 steps=  280 RMS= 0.88629E-03 Markov E=    -418.7292983     t=   873171.3
Qu     218607 E=     -407.8432965226 steps=  374 RMS= 0.94272E-03 Markov E=    -418.7292915     t=   873172.4
Qu     218608 E=     -419.0352866188 steps=  301 RMS= 0.84256E-03 Markov E=    -418.7292915     t=   873173.2
Qu     218609 E=     -416.4644239209 steps=  420 RMS= 0.77322E-03 Markov E=    -419.0352866     t=   873174.5
Qu     218610 E=     -419.0352916176 steps=  205 RMS= 0.98852E-03 Markov E=    -419.0352866     t=   873175.0
Qu     218611 E=     -418.3311560591 steps=  393 RMS= 0.96775E-03 Markov E=    -419.0352916     t=   873176.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218612  did not converge
Qu     218612 E=  1019771.9257158970 steps= 8544 RMS= 0.18322E-01 Markov E=    -419.0352916     t=   873223.0
Qu     218613 E=     -417.3043889761 steps=  454 RMS= 0.73141E-03 Markov E=    -419.0352916     t=   873224.5
Qu     218614 E=     -417.3043916552 steps=  303 RMS= 0.96443E-03 Markov E=    -417.3043890     t=   873225.3
Qu     218615 E=     -417.3043825917 steps=  316 RMS= 0.98831E-03 Markov E=    -417.3043917     t=   873226.2
Qu     218616 E=     -417.3043532114 steps=  233 RMS= 0.93793E-03 Markov E=    -417.3043826     t=   873226.8
Qu     218617 E=     -391.7988152976 steps=  432 RMS= 0.98611E-03 Markov E=    -417.3043532     t=   873228.1
Qu     218618 E=     -418.1366838611 steps=  577 RMS= 0.90547E-03 Markov E=    -417.3043532     t=   873230.3
Qu     218619 E=     -416.4577373692 steps=  493 RMS= 0.92323E-03 Markov E=    -418.1366839     t=   873231.9
Qu     218620 E=     -416.6328396974 steps=  301 RMS= 0.80931E-03 Markov E=    -418.1366839     t=   873232.7
Qu     218621 E=     -416.6328556215 steps=  296 RMS= 0.90550E-03 Markov E=    -416.6328397     t=   873233.5
Qu     218622 E=     -400.0497043348 steps=  441 RMS= 0.88561E-03 Markov E=    -416.6328556     t=   873234.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218623  did not converge
Qu     218623 E=   557869.9553535155 steps= 5324 RMS= 0.22441E-01 Markov E=    -416.6328556     t=   873263.7
Qu     218624 E=     -418.1366807733 steps=  392 RMS= 0.95573E-03 Markov E=    -416.6328556     t=   873264.9
Qu     218625 E=     -412.2591294066 steps=  363 RMS= 0.95535E-03 Markov E=    -418.1366808     t=   873265.9
Qu     218626 E=     -418.1366726890 steps=  281 RMS= 0.98548E-03 Markov E=    -418.1366808     t=   873266.6
Qu     218627 E=     -389.3487640973 steps=  675 RMS= 0.86158E-03 Markov E=    -418.1366727     t=   873269.3
Qu     218628 E=     -418.0546540954 steps=  326 RMS= 0.97803E-03 Markov E=    -418.1366727     t=   873270.2
Qu     218629 E=     -418.1366721852 steps=  388 RMS= 0.90739E-03 Markov E=    -418.0546541     t=   873271.3
Qu     218630 E=     -418.8199010378 steps=  481 RMS= 0.94215E-03 Markov E=    -418.1366722     t=   873272.9
Qu     218631 E=     -418.8198788348 steps=  308 RMS= 0.98559E-03 Markov E=    -418.8199010     t=   873273.8
Qu     218632 E=     -418.1366717591 steps=  322 RMS= 0.91669E-03 Markov E=    -418.8198788     t=   873274.6
Qu     218633 E=     -408.0540142556 steps=  504 RMS= 0.91266E-03 Markov E=    -418.1366718     t=   873276.3
Qu     218634 E=     -414.6212398500 steps=  371 RMS= 0.85533E-03 Markov E=    -418.1366718     t=   873277.4
Qu     218635 E=     -398.6678137705 steps=  462 RMS= 0.88687E-03 Markov E=    -418.1366718     t=   873278.9
Qu     218636 E=     -411.0444401731 steps=  312 RMS= 0.88017E-03 Markov E=    -418.1366718     t=   873279.7
Qu     218637 E=     -417.3043941169 steps=  500 RMS= 0.86571E-03 Markov E=    -418.1366718     t=   873281.5
Qu     218638 E=     -418.1366874772 steps=  474 RMS= 0.91637E-03 Markov E=    -417.3043941     t=   873283.0
Qu     218639 E=     -393.0780294756 steps=  503 RMS= 0.71588E-03 Markov E=    -418.1366875     t=   873284.7
Qu     218640 E=     -418.1366801413 steps=  399 RMS= 0.88522E-03 Markov E=    -418.1366875     t=   873285.9
Qu     218641 E=     -394.2164636879 steps=  610 RMS= 0.97280E-03 Markov E=    -418.1366801     t=   873288.3
Qu     218642 E=     -399.6891243645 steps=  419 RMS= 0.95304E-03 Markov E=    -418.1366801     t=   873289.5
Qu     218643 E=     -418.1366680337 steps=  345 RMS= 0.91753E-03 Markov E=    -418.1366801     t=   873290.5
Qu     218644 E=     -407.7893514385 steps=  596 RMS= 0.96610E-03 Markov E=    -418.1366680     t=   873292.7
Qu     218645 E=     -418.8199014248 steps=  387 RMS= 0.80257E-03 Markov E=    -418.1366680     t=   873293.9
Qu     218646 E=     -416.6328600650 steps=  351 RMS= 0.73574E-03 Markov E=    -418.8199014     t=   873294.9
Qu     218647 E=     -411.2516242935 steps=  490 RMS= 0.82181E-03 Markov E=    -416.6328601     t=   873296.6
Qu     218648 E=     -417.0824993879 steps=  300 RMS= 0.81852E-03 Markov E=    -416.6328601     t=   873297.4
Qu     218649 E=     -410.0616167023 steps=  474 RMS= 0.95132E-03 Markov E=    -417.0824994     t=   873298.9
Qu     218650 E=     -398.2345570736 steps=  575 RMS= 0.84263E-03 Markov E=    -417.0824994     t=   873301.0
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218651  did not converge
Qu     218651 E=   147595.0461620485 steps= 4375 RMS= 0.26643E-02 Markov E=    -417.0824994     t=   873324.1
Qu     218652 E=     -418.8199028752 steps=  644 RMS= 0.94010E-03 Markov E=    -417.0824994     t=   873326.6
Qu     218653 E=     -419.0828789782 steps=  363 RMS= 0.91288E-03 Markov E=    -418.8199029     t=   873327.6
Qu     218654 E=     -415.2169184079 steps=  605 RMS= 0.91801E-03 Markov E=    -419.0828790     t=   873329.9
Qu     218655 E=     -419.4290757732 steps=  448 RMS= 0.98642E-03 Markov E=    -419.0828790     t=   873331.3
Qu     218656 E=     -419.4012268894 steps=  350 RMS= 0.73875E-03 Markov E=    -419.4290758     t=   873332.3
Qu     218657 E=     -419.4290871619 steps=  369 RMS= 0.75020E-03 Markov E=    -419.4012269     t=   873333.4
Qu     218658 E=     -419.4290775544 steps=  378 RMS= 0.97968E-03 Markov E=    -419.4290872     t=   873334.5
Qu     218659 E=     -403.4582838785 steps=  691 RMS= 0.89439E-03 Markov E=    -419.4290776     t=   873337.2
Qu     218660 E=     -419.4290737094 steps=  294 RMS= 0.73880E-03 Markov E=    -419.4290776     t=   873338.0
Qu     218661 E=     2075.6861777131 steps=  834 RMS= 0.88746E-03 Markov E=    -419.4290737     t=   873341.4
Qu     218662 E=     -404.7292462493 steps=  658 RMS= 0.74481E-03 Markov E=    -419.4290737     t=   873343.9
Qu     218663 E=     -413.0590437519 steps=  903 RMS= 0.91019E-03 Markov E=    -419.4290737     t=   873347.8
Qu     218664 E=     -411.2913414547 steps=  689 RMS= 0.87140E-03 Markov E=    -413.0590438     t=   873350.5
Qu     218665 E=     -418.6993361565 steps=  643 RMS= 0.99567E-03 Markov E=    -413.0590438     t=   873353.0
Qu     218666 E=     -402.5581122887 steps=  942 RMS= 0.67005E-03 Markov E=    -418.6993362     t=   873357.0
Qu     218667 E=     -419.4012192230 steps=  365 RMS= 0.97201E-03 Markov E=    -418.6993362     t=   873358.1
Qu     218668 E=     -410.3190525669 steps=  501 RMS= 0.81246E-03 Markov E=    -419.4012192     t=   873359.8
Qu     218669 E=     -417.1169404056 steps=  680 RMS= 0.84751E-03 Markov E=    -419.4012192     t=   873362.4
Qu     218670 E=     -417.1169586460 steps=  433 RMS= 0.65475E-03 Markov E=    -419.4012192     t=   873363.8
Qu     218671 E=     -407.8252129276 steps=  477 RMS= 0.97129E-03 Markov E=    -417.1169586     t=   873365.4
Qu     218672 E=     -417.7727346063 steps=  440 RMS= 0.77874E-03 Markov E=    -417.1169586     t=   873366.8
Qu     218673 E=     -409.0615754134 steps=  482 RMS= 0.95209E-03 Markov E=    -417.7727346     t=   873368.4
Qu     218674 E=     -417.7727363659 steps=  373 RMS= 0.88008E-03 Markov E=    -417.7727346     t=   873369.4
Qu     218675 E=     -407.8231711651 steps=  445 RMS= 0.81814E-03 Markov E=    -417.7727364     t=   873370.9
Qu     218676 E=     -417.7726653585 steps=  388 RMS= 0.81327E-03 Markov E=    -417.7727364     t=   873372.0
Qu     218677 E=     -410.4428248542 steps=  376 RMS= 0.49965E-03 Markov E=    -417.7726654     t=   873373.1
Qu     218678 E=     -417.7509578725 steps=  326 RMS= 0.81363E-03 Markov E=    -417.7726654     t=   873374.0
Qu     218679 E=     -417.7727216903 steps=  368 RMS= 0.76253E-03 Markov E=    -417.7509579     t=   873375.1
Qu     218680 E=     -398.2518025006 steps=  859 RMS= 0.62308E-03 Markov E=    -417.7727217     t=   873378.6
Qu     218681 E=     -410.4499750941 steps=  442 RMS= 0.93438E-03 Markov E=    -417.7727217     t=   873380.0
Qu     218682 E=     -416.7390713370 steps=  484 RMS= 0.69064E-03 Markov E=    -417.7727217     t=   873381.6
Qu     218683 E=     -411.2640559483 steps=  427 RMS= 0.90927E-03 Markov E=    -417.7727217     t=   873382.9
Qu     218684 E=     -406.1472401417 steps=  650 RMS= 0.95898E-03 Markov E=    -417.7727217     t=   873385.4
Qu     218685 E=     -416.1607865899 steps=  709 RMS= 0.83164E-03 Markov E=    -417.7727217     t=   873388.3
Qu     218686 E=     -411.9961557153 steps=  508 RMS= 0.98077E-03 Markov E=    -416.1607866     t=   873390.0
Qu     218687 E=     -416.1607896258 steps=  434 RMS= 0.83254E-03 Markov E=    -416.1607866     t=   873391.4
Qu     218688 E=     -412.8642530134 steps=  343 RMS= 0.72703E-03 Markov E=    -416.1607896     t=   873392.3
Qu     218689 E=     -416.1607989187 steps=  553 RMS= 0.98706E-03 Markov E=    -416.1607896     t=   873394.3
Qu     218690 E=     -398.2518057538 steps=  712 RMS= 0.59753E-03 Markov E=    -416.1607989     t=   873397.1
Qu     218691 E=     -415.6276864954 steps=  362 RMS= 0.88029E-03 Markov E=    -416.1607989     t=   873398.1
Qu     218692 E=     -409.2755700662 steps=  478 RMS= 0.99045E-03 Markov E=    -415.6276865     t=   873399.7
Qu     218693 E=     -417.7509655006 steps=  545 RMS= 0.96575E-03 Markov E=    -409.2755701     t=   873401.6
Qu     218694 E=     -417.7509647458 steps=  377 RMS= 0.98192E-03 Markov E=    -417.7509655     t=   873402.7
Qu     218695 E=     -398.4514528062 steps=  847 RMS= 0.87886E-03 Markov E=    -417.7509647     t=   873406.3
Qu     218696 E=     -408.1432752339 steps=  744 RMS= 0.83706E-03 Markov E=    -417.7509647     t=   873409.2
Qu     218697 E=     -394.8195788749 steps=  368 RMS= 0.86359E-03 Markov E=    -417.7509647     t=   873410.3
Qu     218698 E=     -417.7509672985 steps=  357 RMS= 0.71655E-03 Markov E=    -417.7509647     t=   873411.3
Qu     218699 E=     -417.7509568229 steps=  337 RMS= 0.99939E-03 Markov E=    -417.7509673     t=   873412.2
Qu     218700 E=     -410.4428145272 steps=  395 RMS= 0.95693E-03 Markov E=    -417.7509568     t=   873413.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     218701 E=     -417.7727582172 steps=  540 RMS= 0.91733E-03 Markov E=    -417.7509568     t=   873415.4
Qu     218702 E=     -416.6029880865 steps=  678 RMS= 0.91500E-03 Markov E=    -417.7727582     t=   873418.0
Qu     218703 E=     -416.6029328544 steps=  378 RMS= 0.98438E-03 Markov E=    -416.6029881     t=   873419.1
Qu     218704 E=     -416.6029716860 steps=  414 RMS= 0.91839E-03 Markov E=    -416.6029329     t=   873420.4
Qu     218705 E=     -411.8138787232 steps=  637 RMS= 0.86374E-03 Markov E=    -416.6029717     t=   873422.7
Qu     218706 E=     -406.0900482937 steps=  865 RMS= 0.77230E-03 Markov E=    -416.6029717     t=   873426.2
Qu     218707 E=     -416.6029689923 steps=  360 RMS= 0.98684E-03 Markov E=    -416.6029717     t=   873427.2
Qu     218708 E=     -416.8739433164 steps=  344 RMS= 0.74748E-03 Markov E=    -416.6029690     t=   873428.1
Qu     218709 E=     -416.8739142810 steps=  385 RMS= 0.93023E-03 Markov E=    -416.8739433     t=   873429.3
Qu     218710 E=     -416.8739261506 steps=  313 RMS= 0.97497E-03 Markov E=    -416.8739143     t=   873430.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218711  did not converge
Qu     218711 E=   557931.3632221920 steps= 5476 RMS= 0.66045E-02 Markov E=    -416.8739262     t=   873458.5
Qu     218712 E=     -416.8739337018 steps=  354 RMS= 0.99986E-03 Markov E=    -416.8739262     t=   873459.5
Qu     218713 E=     -400.4645098873 steps=  440 RMS= 0.78245E-03 Markov E=    -416.8739337     t=   873460.9
Qu     218714 E=     -416.8819738598 steps=  766 RMS= 0.97270E-03 Markov E=    -416.8739337     t=   873464.0
Qu     218715 E=     -389.6498276678 steps=  624 RMS= 0.85881E-03 Markov E=    -416.8819739     t=   873466.3
Qu     218716 E=     -416.8739473219 steps=  382 RMS= 0.91162E-03 Markov E=    -416.8819739     t=   873467.4
Qu     218717 E=     -415.0054865772 steps=  468 RMS= 0.64127E-03 Markov E=    -416.8739473     t=   873468.9
Qu     218718 E=     2087.4350348913 steps=  632 RMS= 0.94957E-03 Markov E=    -416.8739473     t=   873471.4
Qu     218719 E=     -416.8738946816 steps=  328 RMS= 0.80856E-03 Markov E=    -416.8739473     t=   873472.3
Qu     218720 E=     -416.8739510313 steps=  343 RMS= 0.86355E-03 Markov E=    -416.8738947     t=   873473.3
Qu     218721 E=     -416.8739343783 steps=  343 RMS= 0.95675E-03 Markov E=    -416.8739510     t=   873474.2
Qu     218722 E=     -416.8739364007 steps=  343 RMS= 0.85276E-03 Markov E=    -416.8739344     t=   873475.2
Qu     218723 E=     -416.8739238756 steps=  350 RMS= 0.97780E-03 Markov E=    -416.8739364     t=   873476.2
Qu     218724 E=     -416.8807579930 steps=  438 RMS= 0.81311E-03 Markov E=    -416.8739239     t=   873477.6
Qu     218725 E=     -416.8739291930 steps=  353 RMS= 0.98090E-03 Markov E=    -416.8807580     t=   873478.6
Qu     218726 E=     -416.8739375567 steps=  351 RMS= 0.78927E-03 Markov E=    -416.8739292     t=   873479.6
Qu     218727 E=     -410.2358297782 steps=  310 RMS= 0.97757E-03 Markov E=    -416.8739376     t=   873480.4
Qu     218728 E=     -416.6044599326 steps=  474 RMS= 0.92909E-03 Markov E=    -416.8739376     t=   873481.9
Qu     218729 E=     -419.9313554549 steps=  383 RMS= 0.77874E-03 Markov E=    -416.6044599     t=   873483.1
Qu     218730 E=     -415.2355848874 steps=  360 RMS= 0.60795E-03 Markov E=    -419.9313555     t=   873484.1
Qu     218731 E=     -413.3316604746 steps=  356 RMS= 0.97570E-03 Markov E=    -419.9313555     t=   873485.1
Qu     218732 E=     -400.8073271413 steps=  642 RMS= 0.75372E-03 Markov E=    -419.9313555     t=   873487.6
Qu     218733 E=     -392.2641402279 steps=  771 RMS= 0.94261E-03 Markov E=    -419.9313555     t=   873490.8
Qu     218734 E=     -419.9313476447 steps=  346 RMS= 0.82317E-03 Markov E=    -419.9313555     t=   873491.8
Qu     218735 E=     2091.9982219608 steps=  500 RMS= 0.83356E-03 Markov E=    -419.9313476     t=   873493.4
Qu     218736 E=     3287.8543196330 steps=  452 RMS= 0.96454E-03 Markov E=    -419.9313476     t=   873494.9
Qu     218737 E=     -415.6893940006 steps=  411 RMS= 0.82641E-03 Markov E=    -419.9313476     t=   873496.1
Qu     218738 E=     -395.1949359523 steps=  597 RMS= 0.74463E-03 Markov E=    -419.9313476     t=   873498.3
Qu     218739 E=     -416.6029528025 steps=  435 RMS= 0.93806E-03 Markov E=    -419.9313476     t=   873499.7
Qu     218740 E=     -414.2874657230 steps=  695 RMS= 0.87742E-03 Markov E=    -419.9313476     t=   873502.4
Qu     218741 E=     -416.6029560879 steps=  457 RMS= 0.90814E-03 Markov E=    -419.9313476     t=   873503.8
Qu     218742 E=     2963.9736648874 steps=  503 RMS= 0.94460E-03 Markov E=    -419.9313476     t=   873505.5
Qu     218743 E=     -416.6029303827 steps=  314 RMS= 0.85872E-03 Markov E=    -419.9313476     t=   873506.4
Qu     218744 E=     -419.9313493762 steps=  310 RMS= 0.78669E-03 Markov E=    -419.9313476     t=   873507.2
Qu     218745 E=     -400.7907899367 steps=  583 RMS= 0.98970E-03 Markov E=    -419.9313494     t=   873509.3
Qu     218746 E=     -411.6254571556 steps=  428 RMS= 0.99037E-03 Markov E=    -419.9313494     t=   873510.7
Qu     218747 E=     -416.6028666627 steps=  350 RMS= 0.97794E-03 Markov E=    -419.9313494     t=   873511.6
Qu     218748 E=     -395.3091537325 steps=  596 RMS= 0.97420E-03 Markov E=    -419.9313494     t=   873513.8
Qu     218749 E=     -416.4162343658 steps=  407 RMS= 0.94340E-03 Markov E=    -419.9313494     t=   873515.1
Qu     218750 E=     -403.0242692597 steps=  553 RMS= 0.91410E-03 Markov E=    -419.9313494     t=   873517.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     218751 E=     -419.9313536060 steps=  364 RMS= 0.98000E-03 Markov E=    -419.9313494     t=   873518.1
Qu     218752 E=     -408.3179652054 steps=  626 RMS= 0.98517E-03 Markov E=    -419.9313536     t=   873520.4
Qu     218753 E=     -411.5502724324 steps=  584 RMS= 0.99129E-03 Markov E=    -419.9313536     t=   873522.6
Qu     218754 E=     -416.6029802746 steps=  447 RMS= 0.94959E-03 Markov E=    -419.9313536     t=   873524.0
Qu     218755 E=     -416.8739190055 steps=  379 RMS= 0.99133E-03 Markov E=    -419.9313536     t=   873525.1
Qu     218756 E=     -416.9879781129 steps=  347 RMS= 0.86214E-03 Markov E=    -419.9313536     t=   873526.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218757  did not converge
Qu     218757 E=   557871.4304393395 steps= 5282 RMS= 0.99891E-02 Markov E=    -419.9313536     t=   873554.8
Qu     218758 E=     -419.9313446179 steps=  362 RMS= 0.86192E-03 Markov E=    -419.9313536     t=   873555.9
Qu     218759 E=     -396.1323597908 steps=  793 RMS= 0.91761E-03 Markov E=    -419.9313446     t=   873559.1
Qu     218760 E=     -416.6029696849 steps=  410 RMS= 0.87756E-03 Markov E=    -419.9313446     t=   873560.3
Qu     218761 E=     2064.1329027556 steps=  884 RMS= 0.89310E-03 Markov E=    -419.9313446     t=   873564.1
Qu     218762 E=     2078.2423798885 steps=  508 RMS= 0.76349E-03 Markov E=    -419.9313446     t=   873565.8
Qu     218763 E=     -419.9313481430 steps=  357 RMS= 0.93078E-03 Markov E=    -419.9313446     t=   873566.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218764  did not converge
Qu     218764 E=   414309.2748182061 steps= 6659 RMS= 0.96009E-02 Markov E=    -419.9313481     t=   873603.1
Qu     218765 E=     -400.8866663240 steps=  723 RMS= 0.92576E-03 Markov E=    -419.9313481     t=   873606.0
Qu     218766 E=     2095.9948190822 steps=  540 RMS= 0.79868E-03 Markov E=    -419.9313481     t=   873607.9
Qu     218767 E=     -416.8739426902 steps=  411 RMS= 0.89657E-03 Markov E=    -419.9313481     t=   873609.2
Qu     218768 E=     -397.1504986306 steps=  662 RMS= 0.76857E-03 Markov E=    -419.9313481     t=   873611.7
Qu     218769 E=     -409.4350018664 steps=  738 RMS= 0.96150E-03 Markov E=    -419.9313481     t=   873614.7
Qu     218770 E=     -403.0082625335 steps=  562 RMS= 0.95382E-03 Markov E=    -419.9313481     t=   873616.8
Qu     218771 E=     -397.1504711787 steps=  643 RMS= 0.98577E-03 Markov E=    -419.9313481     t=   873619.2
Qu     218772 E=     -416.6029813624 steps=  485 RMS= 0.76523E-03 Markov E=    -419.9313481     t=   873620.8
Qu     218773 E=     -398.8436634742 steps=  495 RMS= 0.97525E-03 Markov E=    -419.9313481     t=   873622.5
Qu     218774 E=     6957.1669293266 steps= 1247 RMS= 0.85708E-03 Markov E=    -419.9313481     t=   873628.1
Qu     218775 E=     -404.8539681833 steps=  456 RMS= 0.99159E-03 Markov E=    -419.9313481     t=   873629.6
Qu     218776 E=     -415.2437136831 steps=  471 RMS= 0.98530E-03 Markov E=    -419.9313481     t=   873631.1
Qu     218777 E=     -416.9010380974 steps=  347 RMS= 0.86044E-03 Markov E=    -419.9313481     t=   873632.1
Qu     218778 E=     -412.8143576315 steps=  449 RMS= 0.97108E-03 Markov E=    -419.9313481     t=   873633.5
Qu     218779 E=     -399.7741764493 steps=  597 RMS= 0.59242E-03 Markov E=    -419.9313481     t=   873635.7
Qu     218780 E=     -408.8497844923 steps=  426 RMS= 0.72299E-03 Markov E=    -419.9313481     t=   873637.0
Qu     218781 E=     -419.9313555933 steps=  306 RMS= 0.79438E-03 Markov E=    -419.9313481     t=   873637.8
Qu     218782 E=     -414.9952383668 steps=  380 RMS= 0.85605E-03 Markov E=    -419.9313556     t=   873639.0
Qu     218783 E=     -419.9313424804 steps=  288 RMS= 0.89353E-03 Markov E=    -419.9313556     t=   873639.7
Qu     218784 E=     -374.3337753775 steps=  763 RMS= 0.92647E-03 Markov E=    -419.9313425     t=   873642.8
Qu     218785 E=     -408.8497775842 steps=  373 RMS= 0.84863E-03 Markov E=    -419.9313425     t=   873643.9
Qu     218786 E=     -416.8739610078 steps=  553 RMS= 0.85782E-03 Markov E=    -419.9313425     t=   873645.9
Qu     218787 E=     -419.9313363399 steps=  323 RMS= 0.98658E-03 Markov E=    -419.9313425     t=   873646.8
Qu     218788 E=     -416.9879768089 steps=  441 RMS= 0.97006E-03 Markov E=    -419.9313363     t=   873648.2
Qu     218789 E=     -413.0287066402 steps=  427 RMS= 0.82098E-03 Markov E=    -416.9879768     t=   873649.5
Qu     218790 E=     -407.0505104901 steps=  443 RMS= 0.94587E-03 Markov E=    -416.9879768     t=   873650.9
Qu     218791 E=     -416.9879798717 steps=  306 RMS= 0.95672E-03 Markov E=    -416.9879768     t=   873651.7
Qu     218792 E=     -416.9879806415 steps=  336 RMS= 0.97416E-03 Markov E=    -416.9879799     t=   873652.6
Qu     218793 E=     -407.0505094120 steps=  453 RMS= 0.86342E-03 Markov E=    -416.9879806     t=   873654.1
Qu     218794 E=     -390.0463066125 steps=  596 RMS= 0.87958E-03 Markov E=    -416.9879806     t=   873656.3
Qu     218795 E=     -413.5668203585 steps=  374 RMS= 0.86361E-03 Markov E=    -416.9879806     t=   873657.3
Qu     218796 E=     -416.9879837908 steps=  321 RMS= 0.96155E-03 Markov E=    -416.9879806     t=   873658.2
Qu     218797 E=     -411.4093103259 steps=  320 RMS= 0.85266E-03 Markov E=    -416.9879838     t=   873659.1
Qu     218798 E=     -396.9165349658 steps=  613 RMS= 0.97878E-03 Markov E=    -416.9879838     t=   873661.3
Qu     218799 E=     -411.9890467225 steps=  476 RMS= 0.97318E-03 Markov E=    -416.9879838     t=   873662.8
Qu     218800 E=     -402.1659011586 steps=  551 RMS= 0.99334E-03 Markov E=    -416.9879838     t=   873664.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218801  did not converge
Qu     218801 E=   161539.8469432566 steps= 4127 RMS= 0.22474E-02 Markov E=    -416.9879838     t=   873687.1
Qu     218802 E=     -405.8239060953 steps=  425 RMS= 0.93183E-03 Markov E=    -416.9879838     t=   873688.5
Qu     218803 E=     -416.6583721475 steps=  411 RMS= 0.96203E-03 Markov E=    -416.9879838     t=   873689.7
Qu     218804 E=     -412.3768540958 steps=  980 RMS= 0.92644E-03 Markov E=    -416.6583721     t=   873694.0
Qu     218805 E=     -408.8574910507 steps=  464 RMS= 0.72254E-03 Markov E=    -416.6583721     t=   873695.4
Qu     218806 E=     -416.6583591816 steps=  346 RMS= 0.95301E-03 Markov E=    -416.6583721     t=   873696.3
Qu     218807 E=     -413.5044329155 steps=  501 RMS= 0.66976E-03 Markov E=    -416.6583592     t=   873698.0
Qu     218808 E=     -410.0804246919 steps=  448 RMS= 0.99808E-03 Markov E=    -416.6583592     t=   873699.4
Qu     218809 E=     -411.6662681931 steps=  626 RMS= 0.92359E-03 Markov E=    -416.6583592     t=   873701.8
Qu     218810 E=     -409.3666947541 steps=  363 RMS= 0.67109E-03 Markov E=    -416.6583592     t=   873702.8
Qu     218811 E=     -407.0505120141 steps=  565 RMS= 0.95652E-03 Markov E=    -416.6583592     t=   873704.8
Qu     218812 E=     -416.9010544433 steps=  443 RMS= 0.93825E-03 Markov E=    -407.0505120     t=   873706.2
Qu     218813 E=     -419.9313432566 steps=  366 RMS= 0.85710E-03 Markov E=    -416.9010544     t=   873707.3
Qu     218814 E=     -411.6293470456 steps=  548 RMS= 0.90497E-03 Markov E=    -419.9313433     t=   873709.3
Qu     218815 E=     -413.5044550736 steps=  525 RMS= 0.93847E-03 Markov E=    -419.9313433     t=   873711.1
Qu     218816 E=     -399.7716317196 steps=  509 RMS= 0.82952E-03 Markov E=    -419.9313433     t=   873712.8
Qu     218817 E=     -408.2409217719 steps=  375 RMS= 0.90142E-03 Markov E=    -419.9313433     t=   873713.9
Qu     218818 E=     -410.9766420734 steps=  440 RMS= 0.99894E-03 Markov E=    -419.9313433     t=   873715.3
Qu     218819 E=     -416.6029732631 steps=  474 RMS= 0.87499E-03 Markov E=    -419.9313433     t=   873716.9
Qu     218820 E=     -419.9313539270 steps=  315 RMS= 0.76689E-03 Markov E=    -419.9313433     t=   873717.7
Qu     218821 E=     -409.4858793853 steps=  611 RMS= 0.96531E-03 Markov E=    -419.9313539     t=   873719.9
Qu     218822 E=     2082.8677827705 steps=  660 RMS= 0.81137E-03 Markov E=    -419.9313539     t=   873722.5
Qu     218823 E=     -419.9324331902 steps=  500 RMS= 0.76002E-03 Markov E=    -419.9313539     t=   873724.2
Qu     218824 E=     -419.9313451482 steps=  315 RMS= 0.86320E-03 Markov E=    -419.9324332     t=   873725.1
Qu     218825 E=     -419.9313493473 steps=  379 RMS= 0.78000E-03 Markov E=    -419.9313451     t=   873726.2
Qu     218826 E=     -396.6879419768 steps=  562 RMS= 0.90728E-03 Markov E=    -419.9313493     t=   873728.2
Qu     218827 E=     -419.9313426879 steps=  328 RMS= 0.97825E-03 Markov E=    -419.9313493     t=   873729.1
Qu     218828 E=     3285.0751387608 steps=  868 RMS= 0.89091E-03 Markov E=    -419.9313427     t=   873732.8
Qu     218829 E=     -408.3179744286 steps=  632 RMS= 0.68058E-03 Markov E=    -419.9313427     t=   873735.3
Qu     218830 E=     -411.6254352989 steps=  467 RMS= 0.99874E-03 Markov E=    -419.9313427     t=   873736.8
Qu     218831 E=     -397.1504501257 steps=  514 RMS= 0.88112E-03 Markov E=    -419.9313427     t=   873738.5
Qu     218832 E=     -410.2028370551 steps=  633 RMS= 0.91938E-03 Markov E=    -419.9313427     t=   873740.9
Qu     218833 E=     -411.6254323662 steps=  381 RMS= 0.88115E-03 Markov E=    -419.9313427     t=   873742.1
Qu     218834 E=     -399.3120925191 steps=  742 RMS= 0.81425E-03 Markov E=    -419.9313427     t=   873745.0
Qu     218835 E=     -419.9313558026 steps=  422 RMS= 0.85528E-03 Markov E=    -419.9313427     t=   873746.3
Qu     218836 E=     -393.7343992088 steps=  723 RMS= 0.81720E-03 Markov E=    -419.9313558     t=   873749.1
Qu     218837 E=     -419.9313474416 steps=  332 RMS= 0.97592E-03 Markov E=    -419.9313558     t=   873750.0
Qu     218838 E=     -417.7509420502 steps=  420 RMS= 0.91528E-03 Markov E=    -419.9313474     t=   873751.3
Qu     218839 E=     -419.9313396065 steps=  310 RMS= 0.94254E-03 Markov E=    -419.9313474     t=   873752.2
Qu     218840 E=     -413.0432697313 steps=  405 RMS= 0.92965E-03 Markov E=    -419.9313396     t=   873753.4
Qu     218841 E=     -419.9313551026 steps=  366 RMS= 0.88628E-03 Markov E=    -419.9313396     t=   873754.4
Qu     218842 E=     -415.1660233913 steps=  515 RMS= 0.89535E-03 Markov E=    -419.9313551     t=   873756.2
Qu     218843 E=     -413.8429337711 steps=  613 RMS= 0.86381E-03 Markov E=    -419.9313551     t=   873758.4
Qu     218844 E=     -415.4184168568 steps=  689 RMS= 0.86759E-03 Markov E=    -419.9313551     t=   873761.1
Qu     218845 E=     -416.8739467356 steps=  425 RMS= 0.97599E-03 Markov E=    -419.9313551     t=   873762.4
Qu     218846 E=     -419.9313609306 steps=  402 RMS= 0.66592E-03 Markov E=    -419.9313551     t=   873763.6
Qu     218847 E=     -419.9313518465 steps=  344 RMS= 0.94156E-03 Markov E=    -419.9313609     t=   873764.6
Qu     218848 E=     -411.6254375615 steps=  399 RMS= 0.99502E-03 Markov E=    -419.9313518     t=   873765.8
WARNING - Quench  218849  did not converge
Qu     218849 E=  1032242.9961677330 steps=10000 RMS= 0.67178     Markov E=    -419.9313518     t=   873820.6
Qu     218850 E=     -413.1981380720 steps=  693 RMS= 0.88815E-03 Markov E=    -419.9313518     t=   873823.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     218851 E=     -419.9313447998 steps=  368 RMS= 0.99713E-03 Markov E=    -419.9313518     t=   873824.5
Qu     218852 E=     -416.8739406817 steps=  422 RMS= 0.84640E-03 Markov E=    -419.9313448     t=   873825.8
Qu     218853 E=     -416.6029812498 steps=  630 RMS= 0.88500E-03 Markov E=    -419.9313448     t=   873828.3
Qu     218854 E=     -416.5911199995 steps=  742 RMS= 0.79689E-03 Markov E=    -419.9313448     t=   873831.3
Qu     218855 E=     -416.6029840833 steps=  414 RMS= 0.87704E-03 Markov E=    -419.9313448     t=   873832.5
Qu     218856 E=     2130.2133642206 steps=  780 RMS= 0.45096E-03 Markov E=    -419.9313448     t=   873835.7
Qu     218857 E=     -419.4608878265 steps=  361 RMS= 0.97214E-03 Markov E=    -419.9313448     t=   873836.7
Qu     218858 E=     -416.6029502423 steps=  434 RMS= 0.85425E-03 Markov E=    -419.9313448     t=   873838.1
Qu     218859 E=     -419.4608869546 steps=  363 RMS= 0.97022E-03 Markov E=    -419.9313448     t=   873839.1
Qu     218860 E=     -396.1164375375 steps=  408 RMS= 0.96418E-03 Markov E=    -419.4608870     t=   873840.4
Qu     218861 E=     -398.3706437978 steps=  751 RMS= 0.88782E-03 Markov E=    -419.4608870     t=   873843.4
Qu     218862 E=     -419.4608849863 steps=  294 RMS= 0.97940E-03 Markov E=    -419.4608870     t=   873844.2
Qu     218863 E=     -416.2216394595 steps=  606 RMS= 0.81026E-03 Markov E=    -419.4608850     t=   873846.5
Qu     218864 E=     -409.9746048700 steps=  416 RMS= 0.99627E-03 Markov E=    -419.4608850     t=   873847.8
Qu     218865 E=     -419.5688872848 steps=  294 RMS= 0.70611E-03 Markov E=    -419.4608850     t=   873848.6
Qu     218866 E=     -398.5971425448 steps=  658 RMS= 0.79537E-03 Markov E=    -419.5688873     t=   873851.1
Qu     218867 E=     -415.6315430916 steps=  532 RMS= 0.98745E-03 Markov E=    -419.5688873     t=   873853.0
Qu     218868 E=     -379.3423036826 steps=  739 RMS= 0.91373E-03 Markov E=    -419.5688873     t=   873856.0
Qu     218869 E=     -419.5688915871 steps=  322 RMS= 0.88272E-03 Markov E=    -419.5688873     t=   873856.9
Qu     218870 E=     -419.5688960190 steps=  466 RMS= 0.87946E-03 Markov E=    -419.5688916     t=   873858.4
Qu     218871 E=     -386.0577854243 steps=  688 RMS= 0.96680E-03 Markov E=    -419.5688960     t=   873861.1
Qu     218872 E=     -419.4608895574 steps=  628 RMS= 0.95551E-03 Markov E=    -419.5688960     t=   873863.5
Qu     218873 E=     -419.9313551977 steps=  388 RMS= 0.83305E-03 Markov E=    -419.4608896     t=   873864.6
Qu     218874 E=     -412.7984325869 steps=  381 RMS= 0.99906E-03 Markov E=    -419.9313552     t=   873865.8
Qu     218875 E=     -414.4351289905 steps=  572 RMS= 0.99517E-03 Markov E=    -419.9313552     t=   873867.9
Qu     218876 E=     -416.8739405052 steps=  474 RMS= 0.99598E-03 Markov E=    -419.9313552     t=   873869.4
Qu     218877 E=     -419.9313308461 steps=  354 RMS= 0.92201E-03 Markov E=    -419.9313552     t=   873870.4
Qu     218878 E=     -409.4594980407 steps=  589 RMS= 0.84873E-03 Markov E=    -419.9313308     t=   873872.6
Qu     218879 E=     -419.9313373831 steps=  303 RMS= 0.91249E-03 Markov E=    -419.9313308     t=   873873.4
Qu     218880 E=     -415.6086852432 steps=  391 RMS= 0.99095E-03 Markov E=    -419.9313374     t=   873874.6
Qu     218881 E=     -419.9313598570 steps=  327 RMS= 0.91118E-03 Markov E=    -419.9313374     t=   873875.5
Qu     218882 E=     -416.6029580785 steps=  336 RMS= 0.99323E-03 Markov E=    -419.9313599     t=   873876.4
Qu     218883 E=     -419.9313527819 steps=  384 RMS= 0.66863E-03 Markov E=    -419.9313599     t=   873877.5
Qu     218884 E=     -394.4089685362 steps=  514 RMS= 0.87158E-03 Markov E=    -419.9313528     t=   873879.3
Qu     218885 E=     -411.6254391893 steps=  395 RMS= 0.91331E-03 Markov E=    -419.9313528     t=   873880.5
Qu     218886 E=     -413.6930406552 steps=  661 RMS= 0.84918E-03 Markov E=    -419.9313528     t=   873883.1
Qu     218887 E=     -416.6029874910 steps=  515 RMS= 0.95568E-03 Markov E=    -419.9313528     t=   873884.8
Qu     218888 E=     -419.9313523980 steps=  341 RMS= 0.88323E-03 Markov E=    -419.9313528     t=   873885.8
WARNING - Quench  218889  did not converge
Qu     218889 E=  1032242.6650932230 steps=10000 RMS= 0.34248     Markov E=    -419.9313524     t=   873940.8
Qu     218890 E=     -397.4924368811 steps=  537 RMS= 0.94043E-03 Markov E=    -419.9313524     t=   873942.6
Qu     218891 E=     -411.6254513820 steps=  421 RMS= 0.92309E-03 Markov E=    -419.9313524     t=   873943.9
Qu     218892 E=     -419.9313508510 steps=  337 RMS= 0.76942E-03 Markov E=    -419.9313524     t=   873944.9
Qu     218893 E=     -419.9313605428 steps=  434 RMS= 0.98216E-03 Markov E=    -419.9313509     t=   873946.2
WARNING - Quench  218894  did not converge
Qu     218894 E=   977536.8426565019 steps=10000 RMS=  9.9911     Markov E=    -419.9313605     t=   874001.1
Qu     218895 E=     -396.9605215103 steps=  673 RMS= 0.82425E-03 Markov E=    -419.9313605     t=   874003.7
Qu     218896 E=     -417.7509721733 steps=  493 RMS= 0.87805E-03 Markov E=    -419.9313605     t=   874005.4
Qu     218897 E=     -419.9313575951 steps=  336 RMS= 0.81398E-03 Markov E=    -419.9313605     t=   874006.3
Qu     218898 E=     -418.1498400218 steps=  331 RMS= 0.93114E-03 Markov E=    -419.9313576     t=   874007.2
Qu     218899 E=     -397.6854693550 steps=  670 RMS= 0.76844E-03 Markov E=    -418.1498400     t=   874009.8
Qu     218900 E=     -418.1498395356 steps=  278 RMS= 0.95850E-03 Markov E=    -418.1498400     t=   874010.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     218901 E=     -419.9313440457 steps=  662 RMS= 0.87359E-03 Markov E=    -418.1498395     t=   874013.2
Qu     218902 E=     -415.6386714331 steps=  749 RMS= 0.76865E-03 Markov E=    -419.9313440     t=   874016.3
Qu     218903 E=     -416.8738621748 steps=  616 RMS= 0.75949E-03 Markov E=    -415.6386714     t=   874018.7
Qu     218904 E=     -411.9961367617 steps=  574 RMS= 0.82843E-03 Markov E=    -416.8738622     t=   874020.8
Qu     218905 E=     2087.6376927444 steps=  731 RMS= 0.85470E-03 Markov E=    -416.8738622     t=   874023.8
Qu     218906 E=     -416.8739438746 steps=  418 RMS= 0.97903E-03 Markov E=    -416.8738622     t=   874025.1
Qu     218907 E=     -396.1964836175 steps=  881 RMS= 0.87117E-03 Markov E=    -416.8739439     t=   874028.9
Qu     218908 E=     -416.8739195758 steps=  377 RMS= 0.71116E-03 Markov E=    -416.8739439     t=   874030.0
Qu     218909 E=     -415.5939520609 steps=  614 RMS= 0.92302E-03 Markov E=    -416.8739196     t=   874032.3
Qu     218910 E=     -416.8739249819 steps=  444 RMS= 0.86769E-03 Markov E=    -415.5939521     t=   874033.7
Qu     218911 E=     -391.1145522679 steps=  576 RMS= 0.84583E-03 Markov E=    -416.8739250     t=   874035.7
Qu     218912 E=     -416.8739321890 steps=  383 RMS= 0.86302E-03 Markov E=    -416.8739250     t=   874036.9
Qu     218913 E=     -396.8801608435 steps=  692 RMS= 0.74404E-03 Markov E=    -416.8739322     t=   874039.6
Qu     218914 E=     -416.8739233979 steps=  415 RMS= 0.91531E-03 Markov E=    -416.8739322     t=   874040.8
Qu     218915 E=     -413.7981702874 steps=  410 RMS= 0.91423E-03 Markov E=    -416.8739234     t=   874042.1
Qu     218916 E=     -413.5737221369 steps=  491 RMS= 0.90631E-03 Markov E=    -413.7981703     t=   874043.7
Qu     218917 E=     -414.8997912489 steps=  579 RMS= 0.96198E-03 Markov E=    -413.5737221     t=   874045.9
Qu     218918 E=     -415.3414857742 steps=  417 RMS= 0.84366E-03 Markov E=    -414.8997912     t=   874047.1
Qu     218919 E=     -404.3576610087 steps=  558 RMS= 0.98096E-03 Markov E=    -415.3414858     t=   874049.1
Qu     218920 E=     -415.3414839469 steps=  453 RMS= 0.99221E-03 Markov E=    -415.3414858     t=   874050.6
Qu     218921 E=     -415.3414323391 steps=  358 RMS= 0.97326E-03 Markov E=    -415.3414839     t=   874051.6
Qu     218922 E=     -415.3414984368 steps=  477 RMS= 0.88604E-03 Markov E=    -415.3414323     t=   874053.2
Qu     218923 E=     -406.5125041401 steps=  480 RMS= 0.92746E-03 Markov E=    -415.3414984     t=   874054.8
Qu     218924 E=     -412.0828086851 steps=  353 RMS= 0.88896E-03 Markov E=    -415.3414984     t=   874055.8
Qu     218925 E=     -415.3414936686 steps=  471 RMS= 0.87709E-03 Markov E=    -415.3414984     t=   874057.4
Qu     218926 E=     -415.3414989331 steps=  381 RMS= 0.85264E-03 Markov E=    -415.3414937     t=   874058.5
Qu     218927 E=     -415.3414836347 steps=  297 RMS= 0.88750E-03 Markov E=    -415.3414989     t=   874059.3
Qu     218928 E=     -415.3414841853 steps=  366 RMS= 0.73712E-03 Markov E=    -415.3414836     t=   874060.3
Qu     218929 E=     -408.9956120846 steps=  647 RMS= 0.84809E-03 Markov E=    -415.3414842     t=   874062.9
Qu     218930 E=     -407.8203162088 steps=  916 RMS= 0.85831E-03 Markov E=    -415.3414842     t=   874066.7
Qu     218931 E=     -415.3414828083 steps=  419 RMS= 0.83453E-03 Markov E=    -415.3414842     t=   874068.0
Qu     218932 E=     -415.3542097530 steps=  507 RMS= 0.93707E-03 Markov E=    -415.3414828     t=   874069.7
Qu     218933 E=     -395.8875155284 steps= 1147 RMS= 0.82947E-03 Markov E=    -415.3542098     t=   874075.0
Qu     218934 E=     -415.3414462439 steps=  333 RMS= 0.99829E-03 Markov E=    -415.3542098     t=   874075.9
Qu     218935 E=     -415.3414875143 steps=  344 RMS= 0.79643E-03 Markov E=    -415.3414462     t=   874076.9
Qu     218936 E=     -414.8997591851 steps=  479 RMS= 0.93988E-03 Markov E=    -415.3414875     t=   874078.5
Qu     218937 E=     -410.0380981548 steps=  369 RMS= 0.98804E-03 Markov E=    -414.8997592     t=   874079.6
Qu     218938 E=     -417.6149855025 steps=  427 RMS= 0.87654E-03 Markov E=    -414.8997592     t=   874080.9
Qu     218939 E=     -417.6149740162 steps=  428 RMS= 0.99975E-03 Markov E=    -417.6149855     t=   874082.3
WARNING - Quench  218940  did not converge
Qu     218940 E=   977527.6815033153 steps=10000 RMS=  1.1294     Markov E=    -417.6149740     t=   874137.8
Qu     218941 E=     -417.6149791510 steps=  381 RMS= 0.90817E-03 Markov E=    -417.6149740     t=   874138.9
Qu     218942 E=     -394.0298316183 steps=  706 RMS= 0.92479E-03 Markov E=    -417.6149792     t=   874141.7
Qu     218943 E=     -417.6149738238 steps=  425 RMS= 0.85572E-03 Markov E=    -417.6149792     t=   874143.0
Qu     218944 E=     -417.6149879211 steps=  335 RMS= 0.80125E-03 Markov E=    -417.6149738     t=   874143.9
Qu     218945 E=     -413.6621229593 steps=  402 RMS= 0.78424E-03 Markov E=    -417.6149879     t=   874145.2
Qu     218946 E=     -417.6149698785 steps=  335 RMS= 0.89396E-03 Markov E=    -417.6149879     t=   874146.1
Qu     218947 E=     -413.3699093490 steps=  328 RMS= 0.94905E-03 Markov E=    -417.6149699     t=   874147.0
Qu     218948 E=     -405.9467330098 steps=  673 RMS= 0.90855E-03 Markov E=    -413.3699093     t=   874149.6
Qu     218949 E=     -413.3699264114 steps=  333 RMS= 0.94577E-03 Markov E=    -413.3699093     t=   874150.6
Qu     218950 E=     -393.2046444209 steps=  957 RMS= 0.82918E-03 Markov E=    -413.3699264     t=   874154.7
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     218951 E=     -408.0850338069 steps=  485 RMS= 0.94778E-03 Markov E=    -413.3699264     t=   874156.4
Qu     218952 E=     -396.6115508938 steps=  722 RMS= 0.82540E-03 Markov E=    -413.3699264     t=   874159.2
Qu     218953 E=     -409.4300689162 steps=  415 RMS= 0.99338E-03 Markov E=    -413.3699264     t=   874160.4
Qu     218954 E=     -413.6749651455 steps=  676 RMS= 0.96454E-03 Markov E=    -413.3699264     t=   874163.1
Qu     218955 E=     -398.8839943519 steps=  602 RMS= 0.82016E-03 Markov E=    -413.6749651     t=   874165.4
WARNING - Quench  218956  did not converge
Qu     218956 E=   557953.0497812192 steps=10000 RMS=  1.7620     Markov E=    -413.6749651     t=   874219.1
Qu     218957 E=     -414.9883356482 steps=  772 RMS= 0.83329E-03 Markov E=    -413.6749651     t=   874222.3
Qu     218958 E=     -414.8998033766 steps=  336 RMS= 0.82144E-03 Markov E=    -414.9883356     t=   874223.2
Qu     218959 E=     -415.3415298442 steps=  551 RMS= 0.83375E-03 Markov E=    -414.9883356     t=   874225.2
Qu     218960 E=     -414.8998176056 steps=  585 RMS= 0.91950E-03 Markov E=    -415.3415298     t=   874227.3
Qu     218961 E=     -415.3414884394 steps=  448 RMS= 0.93976E-03 Markov E=    -414.8998176     t=   874228.8
Qu     218962 E=     -413.2533225700 steps=  418 RMS= 0.92671E-03 Markov E=    -415.3414884     t=   874230.1
Qu     218963 E=     -417.6149696324 steps=  367 RMS= 0.87612E-03 Markov E=    -415.3414884     t=   874231.2
Qu     218964 E=     -406.5125301261 steps=  435 RMS= 0.85173E-03 Markov E=    -417.6149696     t=   874232.5
Qu     218965 E=     -395.8366051196 steps=  516 RMS= 0.66736E-03 Markov E=    -417.6149696     t=   874234.3
Qu     218966 E=     -405.1067480246 steps=  818 RMS= 0.91492E-03 Markov E=    -417.6149696     t=   874237.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  218967  did not converge
Qu     218967 E=   557941.3004348825 steps= 8411 RMS= 0.62066E-02 Markov E=    -417.6149696     t=   874283.3
Qu     218968 E=     -417.6149304525 steps=  338 RMS= 0.94945E-03 Markov E=    -417.6149696     t=   874284.2
Qu     218969 E=     -414.8997780696 steps=  457 RMS= 0.95585E-03 Markov E=    -417.6149305     t=   874285.7
Qu     218970 E=     -414.8997585106 steps=  391 RMS= 0.97229E-03 Markov E=    -414.8997781     t=   874286.9
Qu     218971 E=     -388.5970493294 steps=  489 RMS= 0.88548E-03 Markov E=    -414.8997585     t=   874288.6
Qu     218972 E=     -415.3414812123 steps=  301 RMS= 0.99405E-03 Markov E=    -414.8997585     t=   874289.4
Qu     218973 E=     -414.8998150896 steps=  476 RMS= 0.89844E-03 Markov E=    -415.3414812     t=   874291.0
Qu     218974 E=     -398.2138590761 steps=  633 RMS= 0.92842E-03 Markov E=    -415.3414812     t=   874293.4
Qu     218975 E=     -398.4143122565 steps=  447 RMS= 0.84207E-03 Markov E=    -415.3414812     t=   874294.8
Qu     218976 E=     -415.3414961248 steps=  454 RMS= 0.81397E-03 Markov E=    -415.3414812     t=   874296.2
Qu     218977 E=     -412.3857624808 steps=  521 RMS= 0.89772E-03 Markov E=    -415.3414961     t=   874298.0
Qu     218978 E=     -414.7685258818 steps=  454 RMS= 0.96711E-03 Markov E=    -415.3414961     t=   874299.5
Qu     218979 E=     -414.7687338469 steps=  510 RMS= 0.70719E-03 Markov E=    -414.7685259     t=   874301.3
Qu     218980 E=     -402.3943413496 steps=  373 RMS= 0.92661E-03 Markov E=    -414.7687338     t=   874302.3
Qu     218981 E=     -413.8964172435 steps=  592 RMS= 0.91434E-03 Markov E=    -414.7687338     t=   874304.5
Qu     218982 E=     -414.3033526500 steps=  396 RMS= 0.89788E-03 Markov E=    -413.8964172     t=   874305.7
Qu     218983 E=     -414.3033315130 steps=  341 RMS= 0.98311E-03 Markov E=    -414.3033526     t=   874306.7
Qu     218984 E=     -404.8596785708 steps=  443 RMS= 0.83896E-03 Markov E=    -414.3033315     t=   874308.1
Qu     218985 E=     -414.3033274635 steps=  320 RMS= 0.93834E-03 Markov E=    -414.3033315     t=   874308.9
Qu     218986 E=     -414.3033283248 steps=  693 RMS= 0.93489E-03 Markov E=    -414.3033275     t=   874311.7
Qu     218987 E=     -412.9572664486 steps=  327 RMS= 0.84889E-03 Markov E=    -414.3033283     t=   874312.6
Qu     218988 E=     -373.9061044281 steps=  731 RMS= 0.74928E-03 Markov E=    -412.9572664     t=   874315.4
Qu     218989 E=     -414.3033496525 steps=  452 RMS= 0.87827E-03 Markov E=    -412.9572664     t=   874316.8
Qu     218990 E=     -407.0658691829 steps=  512 RMS= 0.92974E-03 Markov E=    -414.3033497     t=   874318.6
Qu     218991 E=     -398.5983087113 steps=  781 RMS= 0.88113E-03 Markov E=    -414.3033497     t=   874321.6
Qu     218992 E=     -411.8830083011 steps=  390 RMS= 0.99230E-03 Markov E=    -414.3033497     t=   874322.7
Qu     218993 E=     3301.3732544502 steps=  788 RMS= 0.97362E-03 Markov E=    -411.8830083     t=   874326.0
Qu     218994 E=     2082.0713824796 steps=  714 RMS= 0.79957E-03 Markov E=    -411.8830083     t=   874328.7
Qu     218995 E=     -400.2097288558 steps=  813 RMS= 0.92477E-03 Markov E=    -411.8830083     t=   874332.0
Qu     218996 E=     -411.8829808298 steps=  326 RMS= 0.85238E-03 Markov E=    -411.8830083     t=   874332.9
Qu     218997 E=     -390.2172884760 steps=  630 RMS= 0.88705E-03 Markov E=    -411.8829808     t=   874335.2
Qu     218998 E=     6793.2627529303 steps=  711 RMS= 0.99401E-03 Markov E=    -411.8829808     t=   874337.9
THR  10 in SEG  1 has failed the amide bond check with angle****** IICD=    94
 AMIDE BOND CHECK FAILED - discarding structure
Qu     218999 E=     -407.4178973213 steps=  735 RMS= 0.79561E-03 Markov E=    -411.8829808     t=   874340.8
Qu     219000 E=     -411.8830152618 steps=  363 RMS= 0.94003E-03 Markov E=    -411.8829808     t=   874341.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     219001 E=     -411.8829663582 steps=  313 RMS= 0.86953E-03 Markov E=    -411.8830153     t=   874342.7
Qu     219002 E=     -400.8207736775 steps=  662 RMS= 0.97208E-03 Markov E=    -411.8829664     t=   874345.3
Qu     219003 E=     2095.2997226865 steps=  778 RMS= 0.81465E-03 Markov E=    -411.8829664     t=   874348.4
Qu     219004 E=     -411.8830036480 steps=  386 RMS= 0.88751E-03 Markov E=    -411.8829664     t=   874349.6
Qu     219005 E=     -396.3836768177 steps=  705 RMS= 0.83539E-03 Markov E=    -411.8830036     t=   874352.3
Qu     219006 E=     -411.8829923680 steps=  317 RMS= 0.85770E-03 Markov E=    -411.8830036     t=   874353.1
Qu     219007 E=     -413.1830139432 steps=  398 RMS= 0.85585E-03 Markov E=    -411.8829924     t=   874354.3
Qu     219008 E=     -401.8022261427 steps= 1171 RMS= 0.83941E-03 Markov E=    -413.1830139     t=   874359.6
Qu     219009 E=     -405.5662922204 steps=  785 RMS= 0.88013E-03 Markov E=    -413.1830139     t=   874362.8
Qu     219010 E=     -413.3477781003 steps=  403 RMS= 0.86539E-03 Markov E=    -413.1830139     t=   874364.0
Qu     219011 E=     -411.6504201558 steps=  451 RMS= 0.77227E-03 Markov E=    -413.3477781     t=   874365.4
Qu     219012 E=     -411.6504084387 steps=  463 RMS= 0.89948E-03 Markov E=    -413.3477781     t=   874366.9
Qu     219013 E=     -411.6524816787 steps=  725 RMS= 0.81951E-03 Markov E=    -411.6504084     t=   874369.8
WARNING - Quench  219014  did not converge
Qu     219014 E=   977535.6528768139 steps=10000 RMS= 0.45545     Markov E=    -411.6524817     t=   874423.9
Qu     219015 E=     -407.0274098383 steps=  724 RMS= 0.86112E-03 Markov E=    -411.6524817     t=   874426.7
Qu     219016 E=     -411.6541442372 steps=  662 RMS= 0.95918E-03 Markov E=    -411.6524817     t=   874429.3
Qu     219017 E=     -410.2192522312 steps=  643 RMS= 0.75650E-03 Markov E=    -411.6541442     t=   874431.7
WARNING - Quench  219018  did not converge
Qu     219018 E=  1032250.7757362110 steps=10000 RMS= 0.35721     Markov E=    -411.6541442     t=   874485.9
Qu     219019 E=     -411.6503905364 steps=  495 RMS= 0.92195E-03 Markov E=    -411.6541442     t=   874487.6
Qu     219020 E=     -409.1667654004 steps=  511 RMS= 0.95978E-03 Markov E=    -411.6503905     t=   874489.4
Qu     219021 E=     -411.6503954949 steps=  381 RMS= 0.85620E-03 Markov E=    -411.6503905     t=   874490.5
Qu     219022 E=     -411.6503730873 steps=  408 RMS= 0.83445E-03 Markov E=    -411.6503955     t=   874491.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219023  did not converge
Qu     219023 E=   418154.6014900375 steps= 5680 RMS= 0.91719E-02 Markov E=    -411.6503731     t=   874523.0
Qu     219024 E=     -411.6504045855 steps=  401 RMS= 0.70637E-03 Markov E=    -411.6503731     t=   874524.2
Qu     219025 E=     -410.7632240574 steps=  634 RMS= 0.91013E-03 Markov E=    -411.6504046     t=   874526.6
Qu     219026 E=     -388.4481787754 steps=  582 RMS= 0.96858E-03 Markov E=    -410.7632241     t=   874528.7
Qu     219027 E=     -404.8211389486 steps=  492 RMS= 0.86605E-03 Markov E=    -410.7632241     t=   874530.4
Qu     219028 E=     -411.6503684954 steps=  305 RMS= 0.96209E-03 Markov E=    -404.8211389     t=   874531.2
Qu     219029 E=     -401.2859482558 steps=  651 RMS= 0.79588E-03 Markov E=    -411.6503685     t=   874533.7
Qu     219030 E=     -409.1918190478 steps=  669 RMS= 0.88374E-03 Markov E=    -411.6503685     t=   874536.3
Qu     219031 E=     -411.6504105195 steps=  626 RMS= 0.76350E-03 Markov E=    -411.6503685     t=   874538.7
Qu     219032 E=     -411.6504049826 steps=  631 RMS= 0.96027E-03 Markov E=    -411.6504105     t=   874541.1
Qu     219033 E=     -411.6581418635 steps=  548 RMS= 0.78269E-03 Markov E=    -411.6504050     t=   874543.0
Qu     219034 E=     -411.6504041584 steps=  447 RMS= 0.86493E-03 Markov E=    -411.6581419     t=   874544.5
Qu     219035 E=     -400.2443194372 steps= 1372 RMS= 0.97799E-03 Markov E=    -411.6504042     t=   874550.8
Qu     219036 E=     -411.6504032325 steps=  676 RMS= 0.90524E-03 Markov E=    -411.6504042     t=   874553.4
Qu     219037 E=     -411.6504093780 steps=  465 RMS= 0.99233E-03 Markov E=    -411.6504032     t=   874555.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219038  did not converge
Qu     219038 E=   555571.7522913256 steps= 8589 RMS= 0.57464E-02 Markov E=    -411.6504094     t=   874601.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219039  did not converge
Qu     219039 E=   557862.5424404866 steps= 6200 RMS= 0.23228E-01 Markov E=    -411.6504094     t=   874634.9
Qu     219040 E=     -390.5589678397 steps=  793 RMS= 0.95803E-03 Markov E=    -411.6504094     t=   874638.2
Qu     219041 E=     -409.7396832752 steps=  612 RMS= 0.98621E-03 Markov E=    -411.6504094     t=   874640.5
Qu     219042 E=     -411.6504111584 steps=  478 RMS= 0.76230E-03 Markov E=    -411.6504094     t=   874642.1
Qu     219043 E=     -411.6503990789 steps=  650 RMS= 0.99684E-03 Markov E=    -411.6504112     t=   874644.6
Qu     219044 E=     -409.8264958049 steps=  689 RMS= 0.73375E-03 Markov E=    -411.6503991     t=   874647.3
Qu     219045 E=     -408.3260106209 steps=  736 RMS= 0.97604E-03 Markov E=    -411.6503991     t=   874650.3
Qu     219046 E=     -411.6504251093 steps=  673 RMS= 0.85997E-03 Markov E=    -411.6503991     t=   874652.9
Qu     219047 E=     -411.5897990223 steps=  636 RMS= 0.86987E-03 Markov E=    -411.6504251     t=   874655.4
Qu     219048 E=     -411.5897988980 steps=  468 RMS= 0.88835E-03 Markov E=    -411.5897990     t=   874656.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219049  did not converge
Qu     219049 E=   557864.3419753000 steps= 6237 RMS= 0.67207E-02 Markov E=    -411.5897989     t=   874691.1
Qu     219050 E=     3296.1663101682 steps=  819 RMS= 0.67826E-03 Markov E=    -411.5897989     t=   874694.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     219051 E=     -409.7674416706 steps=  421 RMS= 0.91188E-03 Markov E=    -411.5897989     t=   874695.9
Qu     219052 E=     -400.3041498479 steps=  769 RMS= 0.92808E-03 Markov E=    -409.7674417     t=   874699.0
Qu     219053 E=     -406.0489785967 steps=  560 RMS= 0.94373E-03 Markov E=    -409.7674417     t=   874701.0
Qu     219054 E=     -409.7674919718 steps=  496 RMS= 0.85644E-03 Markov E=    -409.7674417     t=   874702.6
Qu     219055 E=     -397.6265424752 steps=  694 RMS= 0.87196E-03 Markov E=    -409.7674920     t=   874705.3
Qu     219056 E=     -406.2987586362 steps=  646 RMS= 0.90149E-03 Markov E=    -409.7674920     t=   874707.8
Qu     219057 E=     -409.7674959838 steps=  526 RMS= 0.98646E-03 Markov E=    -409.7674920     t=   874709.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219058  did not converge
Qu     219058 E=     -411.6492207751 steps=  989 RMS= 0.11475E-01 Markov E=    -409.7674960     t=   874714.1
Qu     219059 E=     -391.9032319792 steps=  821 RMS= 0.84471E-03 Markov E=    -411.6492208     t=   874717.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219060  did not converge
Qu     219060 E=  1032250.3336980450 steps= 8489 RMS= 0.20038E-01 Markov E=    -411.6492208     t=   874764.0
Qu     219061 E=     -402.1836355130 steps=  744 RMS= 0.99363E-03 Markov E=    -411.6492208     t=   874766.9
Qu     219062 E=     -390.2203863416 steps=  758 RMS= 0.90565E-03 Markov E=    -411.6492208     t=   874769.9
Qu     219063 E=     -408.1379771883 steps=  848 RMS= 0.62939E-03 Markov E=    -411.6492208     t=   874773.5
Qu     219064 E=     -412.8803851922 steps=  479 RMS= 0.98274E-03 Markov E=    -411.6492208     t=   874775.0
Qu     219065 E=     -406.3399162985 steps=  758 RMS= 0.73614E-03 Markov E=    -412.8803852     t=   874778.2
Qu     219066 E=     -412.8803891243 steps=  564 RMS= 0.96290E-03 Markov E=    -412.8803852     t=   874780.2
Qu     219067 E=     -409.1077097676 steps=  583 RMS= 0.83229E-03 Markov E=    -412.8803891     t=   874782.4
Qu     219068 E=     -401.0331078047 steps=  560 RMS= 0.89169E-03 Markov E=    -412.8803891     t=   874784.4
Qu     219069 E=     -397.5459741856 steps=  773 RMS= 0.66291E-03 Markov E=    -412.8803891     t=   874787.6
Qu     219070 E=     -401.3233442762 steps=  902 RMS= 0.99767E-03 Markov E=    -412.8803891     t=   874791.5
Qu     219071 E=     -408.1324648223 steps=  681 RMS= 0.89749E-03 Markov E=    -412.8803891     t=   874794.2
Qu     219072 E=     -412.8803597233 steps=  576 RMS= 0.87572E-03 Markov E=    -412.8803891     t=   874796.3
Qu     219073 E=     -412.8803946965 steps=  494 RMS= 0.83280E-03 Markov E=    -412.8803597     t=   874798.0
Qu     219074 E=     -389.8427759840 steps=  689 RMS= 0.66216E-03 Markov E=    -412.8803947     t=   874800.7
Qu     219075 E=     -412.8803490297 steps=  416 RMS= 0.94371E-03 Markov E=    -412.8803947     t=   874802.0
Qu     219076 E=     -402.4601628909 steps=  789 RMS= 0.61445E-03 Markov E=    -412.8803490     t=   874805.3
Qu     219077 E=     -386.1691261446 steps=  831 RMS= 0.99019E-03 Markov E=    -412.8803490     t=   874808.6
Qu     219078 E=     -412.8803255280 steps=  384 RMS= 0.86219E-03 Markov E=    -412.8803490     t=   874809.7
Qu     219079 E=     -410.9775778690 steps=  608 RMS= 0.97831E-03 Markov E=    -412.8803255     t=   874812.0
Qu     219080 E=     -388.7789134362 steps=  847 RMS= 0.88143E-03 Markov E=    -412.8803255     t=   874815.5
Qu     219081 E=     2972.0807288666 steps=  779 RMS= 0.73776E-03 Markov E=    -412.8803255     t=   874818.7
Qu     219082 E=     -412.8803983963 steps=  422 RMS= 0.79164E-03 Markov E=    -412.8803255     t=   874820.0
Qu     219083 E=     -412.8803700486 steps=  413 RMS= 0.80834E-03 Markov E=    -412.8803984     t=   874821.2
Qu     219084 E=     -401.5115288625 steps=  890 RMS= 0.62028E-03 Markov E=    -412.8803700     t=   874825.0
Qu     219085 E=     -393.4754307414 steps=  779 RMS= 0.93159E-03 Markov E=    -412.8803700     t=   874828.2
Qu     219086 E=     -412.8803545787 steps=  476 RMS= 0.86046E-03 Markov E=    -412.8803700     t=   874829.8
Qu     219087 E=     -401.7968608048 steps=  480 RMS= 0.73120E-03 Markov E=    -412.8803546     t=   874831.3
Qu     219088 E=     -412.8803664849 steps=  486 RMS= 0.92807E-03 Markov E=    -412.8803546     t=   874832.9
Qu     219089 E=     -402.4644014805 steps=  597 RMS= 0.98624E-03 Markov E=    -412.8803665     t=   874835.2
Qu     219090 E=     -412.8804007993 steps=  454 RMS= 0.76200E-03 Markov E=    -412.8803665     t=   874836.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219091  did not converge
Qu     219091 E=  1014847.2785565950 steps= 6158 RMS= 0.20132E-01 Markov E=    -412.8804008     t=   874865.8
WARNING - Quench  219092  did not converge
Qu     219092 E=   972714.7082856115 steps=10000 RMS=  1.5565     Markov E=    -412.8804008     t=   874910.5
Qu     219093 E=     -402.1826044741 steps=  620 RMS= 0.92397E-03 Markov E=    -412.8804008     t=   874912.5
Qu     219094 E=     -402.1539558332 steps=  896 RMS= 0.61888E-03 Markov E=    -412.8804008     t=   874915.7
Qu     219095 E=     -396.4649373847 steps=  666 RMS= 0.94037E-03 Markov E=    -412.8804008     t=   874917.9
Qu     219096 E=     -412.8803221338 steps=  419 RMS= 0.93562E-03 Markov E=    -412.8804008     t=   874919.1
Qu     219097 E=     -410.3575372167 steps=  525 RMS= 0.98969E-03 Markov E=    -412.8803221     t=   874920.6
Qu     219098 E=     -412.8803774561 steps=  529 RMS= 0.89709E-03 Markov E=    -412.8803221     t=   874922.3
Qu     219099 E=     3299.0666187083 steps=  694 RMS= 0.97221E-03 Markov E=    -412.8803775     t=   874924.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219100  did not converge
Qu     219100 E=   557941.0583707039 steps= 5306 RMS= 0.18217E-01 Markov E=    -412.8803775     t=   874947.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     219101 E=     -412.8803875960 steps=  444 RMS= 0.98256E-03 Markov E=    -412.8803775     t=   874948.9
Qu     219102 E=     -410.4836736900 steps=  722 RMS= 0.73887E-03 Markov E=    -412.8803876     t=   874951.4
Qu     219103 E=     -410.9775754932 steps=  454 RMS= 0.94973E-03 Markov E=    -412.8803876     t=   874952.7
Qu     219104 E=     -412.8803686062 steps=  421 RMS= 0.92991E-03 Markov E=    -412.8803876     t=   874953.8
Qu     219105 E=     -408.1324989100 steps=  703 RMS= 0.78275E-03 Markov E=    -412.8803686     t=   874956.2
Qu     219106 E=     -402.7741253412 steps=  611 RMS= 0.86483E-03 Markov E=    -412.8803686     t=   874958.2
Qu     219107 E=     -359.5116022004 steps=  621 RMS= 0.71333E-03 Markov E=    -412.8803686     t=   874960.2
Qu     219108 E=     -402.6519797852 steps=  475 RMS= 0.89271E-03 Markov E=    -412.8803686     t=   874961.6
Qu     219109 E=     -410.9775896193 steps=  528 RMS= 0.89580E-03 Markov E=    -412.8803686     t=   874963.2
Qu     219110 E=     -412.8785080194 steps=  561 RMS= 0.86995E-03 Markov E=    -412.8803686     t=   874964.9
Qu     219111 E=     -410.9810824866 steps=  551 RMS= 0.88540E-03 Markov E=    -412.8785080     t=   874966.6
Qu     219112 E=     -408.5061719833 steps= 1129 RMS= 0.78081E-03 Markov E=    -412.8785080     t=   874970.7
Qu     219113 E=     -412.8803783989 steps=  506 RMS= 0.99645E-03 Markov E=    -412.8785080     t=   874972.2
Qu     219114 E=     -410.9775891812 steps=  596 RMS= 0.87045E-03 Markov E=    -412.8803784     t=   874974.1
Qu     219115 E=     -410.9806624990 steps=  692 RMS= 0.84605E-03 Markov E=    -412.8803784     t=   874976.5
WARNING - Quench  219116  did not converge
Qu     219116 E=  1032246.2400286790 steps=10000 RMS= 0.14483     Markov E=    -412.8803784     t=   875020.7
Qu     219117 E=     -397.3189656595 steps=  593 RMS= 0.84519E-03 Markov E=    -412.8803784     t=   875022.6
Qu     219118 E=     3299.0666143435 steps=  556 RMS= 0.90311E-03 Markov E=    -412.8803784     t=   875024.3
Qu     219119 E=     -380.0257250243 steps=  797 RMS= 0.89301E-03 Markov E=    -412.8803784     t=   875027.0
Qu     219120 E=     -412.8804073426 steps=  669 RMS= 0.81486E-03 Markov E=    -412.8803784     t=   875029.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219121  did not converge
Qu     219121 E=     -395.4234978803 steps=  989 RMS= 0.15158     Markov E=    -412.8804073     t=   875032.7
Qu     219122 E=     -408.0250338473 steps=  883 RMS= 0.66709E-03 Markov E=    -412.8804073     t=   875035.8
Qu     219123 E=     -401.2859409893 steps=  757 RMS= 0.94717E-03 Markov E=    -412.8804073     t=   875038.4
Qu     219124 E=     -412.8804019701 steps=  630 RMS= 0.83384E-03 Markov E=    -412.8804073     t=   875040.4
Qu     219125 E=     -400.8893908981 steps=  667 RMS= 0.66581E-03 Markov E=    -412.8804020     t=   875042.6
WARNING - Quench  219126  did not converge
Qu     219126 E=   602388.1911442789 steps=10000 RMS= 0.62518E-01 Markov E=    -412.8804020     t=   875086.7
Qu     219127 E=     -412.8804042673 steps=  495 RMS= 0.69278E-03 Markov E=    -412.8804020     t=   875088.2
Qu     219128 E=     -412.8803547987 steps=  477 RMS= 0.94418E-03 Markov E=    -412.8804043     t=   875089.5
Qu     219129 E=     -410.9774804353 steps=  432 RMS= 0.97558E-03 Markov E=    -412.8803548     t=   875090.8
Qu     219130 E=     -412.8896416597 steps=  669 RMS= 0.93209E-03 Markov E=    -412.8803548     t=   875093.0
Qu     219131 E=     -412.8978840648 steps=  815 RMS= 0.74859E-03 Markov E=    -412.8896417     t=   875095.8
Qu     219132 E=     -409.4844194730 steps=  576 RMS= 0.59286E-03 Markov E=    -412.8978841     t=   875097.6
Qu     219133 E=     2088.1923322627 steps=  567 RMS= 0.95943E-03 Markov E=    -412.8978841     t=   875099.4
Qu     219134 E=     -405.8728236554 steps=  366 RMS= 0.92338E-03 Markov E=    -412.8978841     t=   875100.4
Qu     219135 E=     -400.2729795407 steps=  415 RMS= 0.86157E-03 Markov E=    -412.8978841     t=   875101.5
Qu     219136 E=     -412.8804066756 steps=  506 RMS= 0.96763E-03 Markov E=    -412.8978841     t=   875103.0
Qu     219137 E=     -405.1473859344 steps=  573 RMS= 0.96391E-03 Markov E=    -412.8804067     t=   875104.9
Qu     219138 E=     -411.4658424761 steps=  579 RMS= 0.96610E-03 Markov E=    -412.8804067     t=   875106.7
Qu     219139 E=     -412.8803876862 steps=  503 RMS= 0.96178E-03 Markov E=    -412.8804067     t=   875108.2
Qu     219140 E=     -408.3617593262 steps=  780 RMS= 0.71245E-03 Markov E=    -412.8803877     t=   875111.0
Qu     219141 E=     -398.3252718175 steps=  769 RMS= 0.93618E-03 Markov E=    -412.8803877     t=   875113.5
Qu     219142 E=     -410.9776008247 steps=  434 RMS= 0.72836E-03 Markov E=    -412.8803877     t=   875114.8
Qu     219143 E=     -405.4209614712 steps=  508 RMS= 0.86923E-03 Markov E=    -410.9776008     t=   875116.3
Qu     219144 E=     3293.2646212370 steps=  835 RMS= 0.94661E-03 Markov E=    -410.9776008     t=   875119.2
Qu     219145 E=     -410.9774902574 steps=  437 RMS= 0.96316E-03 Markov E=    -410.9776008     t=   875120.5
Qu     219146 E=     -397.9818311932 steps=  437 RMS= 0.63145E-03 Markov E=    -410.9774903     t=   875121.7
Qu     219147 E=     -410.9842370241 steps=  420 RMS= 0.76461E-03 Markov E=    -410.9774903     t=   875122.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219148  did not converge
Qu     219148 E=   557861.4522348884 steps= 7228 RMS= 0.18833E-01 Markov E=    -410.9842370     t=   875155.0
Qu     219149 E=     -398.9797935061 steps=  616 RMS= 0.89180E-03 Markov E=    -410.9842370     t=   875156.9
Qu     219150 E=     -387.3234826694 steps=  769 RMS= 0.51517E-03 Markov E=    -410.9842370     t=   875159.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     219151 E=     -402.2027729838 steps=  572 RMS= 0.89940E-03 Markov E=    -410.9842370     t=   875161.3
Qu     219152 E=     -412.8856347917 steps=  684 RMS= 0.78565E-03 Markov E=    -410.9842370     t=   875163.6
Qu     219153 E=     -396.0086860602 steps=  602 RMS= 0.92979E-03 Markov E=    -412.8856348     t=   875165.5
Qu     219154 E=     -409.4843871827 steps=  610 RMS= 0.76160E-03 Markov E=    -412.8856348     t=   875167.4
Qu     219155 E=     -376.8411876113 steps=  629 RMS= 0.74383E-03 Markov E=    -412.8856348     t=   875169.5
Qu     219156 E=     -409.6917457421 steps= 1212 RMS= 0.93611E-03 Markov E=    -412.8856348     t=   875174.1
Qu     219157 E=     -412.8803700823 steps=  416 RMS= 0.99244E-03 Markov E=    -412.8856348     t=   875175.2
Qu     219158 E=     -413.5072221590 steps=  661 RMS= 0.97261E-03 Markov E=    -412.8803701     t=   875177.4
Qu     219159 E=     -412.8803753627 steps=  530 RMS= 0.91597E-03 Markov E=    -413.5072222     t=   875179.1
Qu     219160 E=     -401.4493812834 steps=  622 RMS= 0.96645E-03 Markov E=    -412.8803754     t=   875181.1
Qu     219161 E=     -412.8803732726 steps=  364 RMS= 0.94243E-03 Markov E=    -412.8803754     t=   875182.1
Qu     219162 E=     -412.8804010526 steps=  403 RMS= 0.98749E-03 Markov E=    -412.8803733     t=   875183.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219163  did not converge
Qu     219163 E=  1027419.3136648100 steps= 9013 RMS= 0.65845E-01 Markov E=    -412.8804011     t=   875223.1
Qu     219164 E=     -410.9675982274 steps=  731 RMS= 0.58694E-03 Markov E=    -412.8804011     t=   875225.5
Qu     219165 E=     -398.5906404910 steps=  562 RMS= 0.82960E-03 Markov E=    -412.8804011     t=   875227.5
Qu     219166 E=     -393.8814317772 steps=  922 RMS= 0.96856E-03 Markov E=    -412.8804011     t=   875231.4
Qu     219167 E=     -410.9775540174 steps=  629 RMS= 0.97915E-03 Markov E=    -412.8804011     t=   875233.8
Qu     219168 E=     -412.8803926500 steps=  403 RMS= 0.91765E-03 Markov E=    -412.8804011     t=   875235.0
Qu     219169 E=     -412.8803905794 steps=  331 RMS= 0.85542E-03 Markov E=    -412.8803926     t=   875235.9
Qu     219170 E=     -384.9806103485 steps=  964 RMS= 0.85746E-03 Markov E=    -412.8803906     t=   875240.0
Qu     219171 E=     -397.4578485709 steps=  649 RMS= 0.91250E-03 Markov E=    -412.8803906     t=   875242.5
Qu     219172 E=     -410.9775856910 steps=  574 RMS= 0.97398E-03 Markov E=    -412.8803906     t=   875244.6
Qu     219173 E=     -399.2878283737 steps=  628 RMS= 0.94244E-03 Markov E=    -412.8803906     t=   875246.9
Qu     219174 E=     -399.8706740577 steps=  666 RMS= 0.96159E-03 Markov E=    -412.8803906     t=   875249.5
Qu     219175 E=     -410.9775342334 steps=  386 RMS= 0.95826E-03 Markov E=    -412.8803906     t=   875250.6
Qu     219176 E=     -410.9861130538 steps=  672 RMS= 0.90683E-03 Markov E=    -410.9775342     t=   875253.2
Qu     219177 E=     -412.8917476331 steps=  516 RMS= 0.99100E-03 Markov E=    -410.9861131     t=   875255.0
Qu     219178 E=     -412.8803867699 steps=  485 RMS= 0.91938E-03 Markov E=    -412.8917476     t=   875256.6
Qu     219179 E=     -412.8803929553 steps=  418 RMS= 0.98602E-03 Markov E=    -412.8803868     t=   875257.8
Qu     219180 E=     -412.8803810773 steps=  490 RMS= 0.98716E-03 Markov E=    -412.8803930     t=   875259.4
Qu     219181 E=     -397.6749160367 steps=  805 RMS= 0.96288E-03 Markov E=    -412.8803811     t=   875262.8
Qu     219182 E=     -387.4712620516 steps=  740 RMS= 0.84280E-03 Markov E=    -412.8803811     t=   875265.6
Qu     219183 E=     -412.8803174413 steps=  355 RMS= 0.88103E-03 Markov E=    -412.8803811     t=   875266.6
Qu     219184 E=     -392.4965103413 steps=  569 RMS= 0.94218E-03 Markov E=    -412.8803174     t=   875268.6
Qu     219185 E=     -402.7741070106 steps=  749 RMS= 0.71615E-03 Markov E=    -412.8803174     t=   875271.7
Qu     219186 E=     -412.8803954183 steps=  435 RMS= 0.75045E-03 Markov E=    -412.8803174     t=   875273.0
Qu     219187 E=     -412.8823194632 steps=  542 RMS= 0.99096E-03 Markov E=    -412.8803954     t=   875275.0
Qu     219188 E=     -409.6163127776 steps=  420 RMS= 0.84937E-03 Markov E=    -412.8823195     t=   875276.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219189  did not converge
Qu     219189 E=   557861.7988354223 steps= 6600 RMS= 0.14667E-01 Markov E=    -412.8823195     t=   875312.4
Qu     219190 E=     -408.1804714395 steps=  624 RMS= 0.76571E-03 Markov E=    -412.8823195     t=   875314.7
Qu     219191 E=     -398.3185182564 steps=  847 RMS= 0.73069E-03 Markov E=    -412.8823195     t=   875318.3
Qu     219192 E=     -410.9775855187 steps=  475 RMS= 0.91291E-03 Markov E=    -412.8823195     t=   875319.8
Qu     219193 E=     -412.8803783294 steps=  455 RMS= 0.93469E-03 Markov E=    -412.8823195     t=   875321.3
Qu     219194 E=     -412.8820972426 steps=  616 RMS= 0.92260E-03 Markov E=    -412.8803783     t=   875323.6
Qu     219195 E=     -401.0916770129 steps=  566 RMS= 0.96448E-03 Markov E=    -412.8820972     t=   875325.7
Qu     219196 E=     -412.8803735409 steps=  428 RMS= 0.93351E-03 Markov E=    -412.8820972     t=   875327.0
Qu     219197 E=     -395.8995479839 steps=  784 RMS= 0.80001E-03 Markov E=    -412.8803735     t=   875330.2
Qu     219198 E=     -408.2815436217 steps=  832 RMS= 0.78228E-03 Markov E=    -412.8803735     t=   875333.7
Qu     219199 E=     2071.4538793604 steps=  727 RMS= 0.96550E-03 Markov E=    -412.8803735     t=   875336.6
Qu     219200 E=     -411.4614820545 steps=  484 RMS= 0.80045E-03 Markov E=    -412.8803735     t=   875338.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     219201 E=     -409.1039370732 steps=  489 RMS= 0.90313E-03 Markov E=    -412.8803735     t=   875339.9
Qu     219202 E=     -410.9775126708 steps=  456 RMS= 0.92274E-03 Markov E=    -412.8803735     t=   875341.4
Qu     219203 E=     -412.8896313895 steps=  662 RMS= 0.90256E-03 Markov E=    -410.9775127     t=   875344.0
Qu     219204 E=     -395.5676068394 steps=  625 RMS= 0.66819E-03 Markov E=    -412.8896314     t=   875346.3
Qu     219205 E=     -412.8804097857 steps=  432 RMS= 0.74309E-03 Markov E=    -412.8896314     t=   875347.6
Qu     219206 E=     -410.9774763362 steps=  459 RMS= 0.98603E-03 Markov E=    -412.8804098     t=   875349.1
Qu     219207 E=     -411.4615055044 steps=  590 RMS= 0.96813E-03 Markov E=    -412.8804098     t=   875351.3
Qu     219208 E=     -394.7123407380 steps=  755 RMS= 0.80291E-03 Markov E=    -412.8804098     t=   875354.3
Qu     219209 E=     2085.1829188299 steps=  516 RMS= 0.85864E-03 Markov E=    -412.8804098     t=   875356.0
Qu     219210 E=     -412.8804059740 steps=  579 RMS= 0.95616E-03 Markov E=    -412.8804098     t=   875358.2
Qu     219211 E=     -410.9775707165 steps=  492 RMS= 0.94746E-03 Markov E=    -412.8804060     t=   875359.8
Qu     219212 E=     -408.1324759375 steps=  747 RMS= 0.85769E-03 Markov E=    -412.8804060     t=   875362.8
Qu     219213 E=     -395.5610212793 steps=  806 RMS= 0.74044E-03 Markov E=    -412.8804060     t=   875366.1
Qu     219214 E=     -412.8917385917 steps=  514 RMS= 0.88484E-03 Markov E=    -412.8804060     t=   875367.8
Qu     219215 E=     -412.8803834001 steps=  404 RMS= 0.67865E-03 Markov E=    -412.8917386     t=   875369.0
Qu     219216 E=     -410.9775989353 steps=  441 RMS= 0.72719E-03 Markov E=    -412.8803834     t=   875370.4
Qu     219217 E=     -410.9775884203 steps=  439 RMS= 0.72651E-03 Markov E=    -410.9775989     t=   875371.8
Qu     219218 E=     -408.1098250369 steps=  625 RMS= 0.73176E-03 Markov E=    -410.9775884     t=   875374.1
Qu     219219 E=     -400.5962289473 steps=  759 RMS= 0.96115E-03 Markov E=    -410.9775884     t=   875377.1
Qu     219220 E=     -390.4963131039 steps=  798 RMS= 0.51053E-03 Markov E=    -410.9775884     t=   875380.4
Qu     219221 E=     -410.9775742187 steps=  455 RMS= 0.97409E-03 Markov E=    -410.9775884     t=   875381.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219222  did not converge
Qu     219222 E=  1644845.6724933530 steps= 8383 RMS= 0.58371E-01 Markov E=    -410.9775742     t=   875428.1
Qu     219223 E=     -395.6153116083 steps=  767 RMS= 0.88793E-03 Markov E=    -410.9775742     t=   875431.1
Qu     219224 E=     -380.4877012370 steps=  643 RMS= 0.85814E-03 Markov E=    -410.9775742     t=   875433.6
Qu     219225 E=     -400.1305084660 steps=  790 RMS= 0.86765E-03 Markov E=    -410.9775742     t=   875436.8
Qu     219226 E=     -410.9775318199 steps=  455 RMS= 0.95655E-03 Markov E=    -410.9775742     t=   875438.2
Qu     219227 E=     -408.1055957711 steps=  604 RMS= 0.97474E-03 Markov E=    -410.9775318     t=   875440.5
Qu     219228 E=     2959.1894165850 steps=  635 RMS= 0.85056E-03 Markov E=    -408.1055958     t=   875442.9
Qu     219229 E=     -398.2875828210 steps=  680 RMS= 0.91082E-03 Markov E=    -408.1055958     t=   875445.5
Qu     219230 E=     -404.3315282677 steps=  796 RMS= 0.80791E-03 Markov E=    -408.1055958     t=   875448.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219231  did not converge
Qu     219231 E=     -396.2529912038 steps=  986 RMS= 0.16783E-02 Markov E=    -408.1055958     t=   875453.3
Qu     219232 E=     -409.6917303833 steps=  599 RMS= 0.90423E-03 Markov E=    -408.1055958     t=   875455.5
Qu     219233 E=     -409.6916910713 steps=  409 RMS= 0.99216E-03 Markov E=    -409.6917304     t=   875456.8
Qu     219234 E=     -409.6916159852 steps=  491 RMS= 0.94285E-03 Markov E=    -409.6916911     t=   875458.4
Qu     219235 E=     -409.6917369735 steps=  521 RMS= 0.63082E-03 Markov E=    -409.6916160     t=   875460.2
Qu     219236 E=     -409.6916899973 steps=  416 RMS= 0.90941E-03 Markov E=    -409.6917370     t=   875461.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219237  did not converge
Qu     219237 E=   557933.1973678630 steps= 6627 RMS= 0.74085E-01 Markov E=    -409.6916900     t=   875493.5
Qu     219238 E=     3262.9826554277 steps=  656 RMS= 0.90483E-03 Markov E=    -409.6916900     t=   875495.6
Qu     219239 E=     -405.6359588105 steps=  647 RMS= 0.98467E-03 Markov E=    -409.6916900     t=   875497.7
Qu     219240 E=     -409.6928062539 steps=  565 RMS= 0.98875E-03 Markov E=    -409.6916900     t=   875499.5
Qu     219241 E=     -407.4712774451 steps=  700 RMS= 0.99436E-03 Markov E=    -409.6928063     t=   875501.8
WARNING - Quench  219242  did not converge
Qu     219242 E=   974499.2052712911 steps=10000 RMS= 0.19080     Markov E=    -409.6928063     t=   875545.7
Qu     219243 E=     -395.9601559403 steps=  805 RMS= 0.64953E-03 Markov E=    -409.6928063     t=   875548.4
Qu     219244 E=     -409.6917373222 steps=  548 RMS= 0.74267E-03 Markov E=    -409.6928063     t=   875550.1
Qu     219245 E=     -409.6917411461 steps=  501 RMS= 0.60743E-03 Markov E=    -409.6917373     t=   875551.6
Qu     219246 E=     -403.4878397749 steps=  540 RMS= 0.97433E-03 Markov E=    -409.6917411     t=   875553.3
Qu     219247 E=     -403.3128869978 steps=  673 RMS= 0.81101E-03 Markov E=    -409.6917411     t=   875555.5
Qu     219248 E=     -409.6917191595 steps=  505 RMS= 0.97897E-03 Markov E=    -409.6917411     t=   875557.0
Qu     219249 E=     -409.6916016993 steps=  727 RMS= 0.89208E-03 Markov E=    -409.6917192     t=   875559.5
Qu     219250 E=     -410.5479708919 steps=  756 RMS= 0.98912E-03 Markov E=    -409.6916017     t=   875562.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
Qu     219251 E=     -402.6715568093 steps=  737 RMS= 0.89053E-03 Markov E=    -410.5479709     t=   875564.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219252  did not converge
Qu     219252 E=  1015065.5247688800 steps= 8691 RMS= 0.15618E-01 Markov E=    -410.5479709     t=   875602.6
Qu     219253 E=     -394.4083989099 steps=  976 RMS= 0.89702E-03 Markov E=    -410.5479709     t=   875606.1
Qu     219254 E=     -388.2935552794 steps=  712 RMS= 0.89076E-03 Markov E=    -410.5479709     t=   875608.5
Qu     219255 E=     -388.9157423244 steps=  650 RMS= 0.82885E-03 Markov E=    -410.5479709     t=   875610.6
Qu     219256 E=     -405.3503197256 steps=  725 RMS= 0.53101E-03 Markov E=    -410.5479709     t=   875613.1
Qu     219257 E=     -405.4835074302 steps=  488 RMS= 0.84830E-03 Markov E=    -410.5479709     t=   875614.6
Qu     219258 E=     -410.5479281567 steps=  375 RMS= 0.87173E-03 Markov E=    -410.5479709     t=   875615.6
Qu     219259 E=     -406.6012097971 steps=  614 RMS= 0.88882E-03 Markov E=    -410.5479282     t=   875617.5
Qu     219260 E=     -410.5968960346 steps=  415 RMS= 0.74679E-03 Markov E=    -410.5479282     t=   875618.7
Qu     219261 E=     -403.8727704003 steps=  468 RMS= 0.84334E-03 Markov E=    -410.5968960     t=   875620.0
Qu     219262 E=     -402.1904049561 steps=  600 RMS= 0.98638E-03 Markov E=    -410.5968960     t=   875621.9
Qu     219263 E=     -402.0980355969 steps=  826 RMS= 0.67993E-03 Markov E=    -410.5968960     t=   875624.7
Qu     219264 E=     -390.3484332124 steps=  543 RMS= 0.95089E-03 Markov E=    -410.5968960     t=   875626.4
Qu     219265 E=     -396.5957757557 steps=  872 RMS= 0.94934E-03 Markov E=    -410.5968960     t=   875629.3
Qu     219266 E=     -410.5955730679 steps=  627 RMS= 0.90105E-03 Markov E=    -410.5968960     t=   875631.3
Qu     219267 E=     -406.6012048277 steps=  517 RMS= 0.97288E-03 Markov E=    -410.5955731     t=   875632.9
Qu     219268 E=     -410.6014034946 steps=  894 RMS= 0.84636E-03 Markov E=    -410.5955731     t=   875636.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219269  did not converge
Qu     219269 E=     -398.9797250297 steps=  987 RMS=  2.4278     Markov E=    -410.6014035     t=   875639.5
Qu     219270 E=     -396.8774924261 steps=  756 RMS= 0.95896E-03 Markov E=    -410.6014035     t=   875642.2
Qu     219271 E=     -389.7701228344 steps=  682 RMS= 0.60148E-03 Markov E=    -410.6014035     t=   875644.4
Qu     219272 E=     -399.2176465108 steps=  562 RMS= 0.82835E-03 Markov E=    -410.6014035     t=   875646.2
Qu     219273 E=     -414.6770168953 steps=  414 RMS= 0.92779E-03 Markov E=    -410.6014035     t=   875647.3
Qu     219274 E=     -399.7806836069 steps=  522 RMS= 0.93467E-03 Markov E=    -414.6770169     t=   875648.9
Qu     219275 E=     -405.3937702566 steps=  679 RMS= 0.85307E-03 Markov E=    -414.6770169     t=   875651.2
Qu     219276 E=     -410.5969152624 steps=  682 RMS= 0.72189E-03 Markov E=    -414.6770169     t=   875653.5
Qu     219277 E=     -398.3754869034 steps=  763 RMS= 0.68367E-03 Markov E=    -414.6770169     t=   875656.1
Qu     219278 E=     -414.6769811231 steps=  412 RMS= 0.96943E-03 Markov E=    -414.6770169     t=   875657.2
Qu     219279 E=     2074.2363416507 steps=  451 RMS= 0.76672E-03 Markov E=    -414.6769811     t=   875658.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219280  did not converge
Qu     219280 E=   564361.1421417817 steps= 5704 RMS= 0.14388E-01 Markov E=    -414.6769811     t=   875683.9
Qu     219281 E=     -410.5968893488 steps=  688 RMS= 0.98288E-03 Markov E=    -414.6769811     t=   875686.3
Qu     219282 E=     -405.3502810059 steps=  491 RMS= 0.97432E-03 Markov E=    -414.6769811     t=   875687.7
Qu     219283 E=     -414.6770449410 steps=  348 RMS= 0.86786E-03 Markov E=    -414.6769811     t=   875688.6
Qu     219284 E=     -410.6013831572 steps=  786 RMS= 0.93253E-03 Markov E=    -414.6770449     t=   875691.3
Qu     219285 E=     -410.5969231205 steps=  815 RMS= 0.73565E-03 Markov E=    -414.6770449     t=   875694.2
Qu     219286 E=     -391.9410422366 steps=  647 RMS= 0.80321E-03 Markov E=    -414.6770449     t=   875696.2
Qu     219287 E=     -395.9400142524 steps=  831 RMS= 0.94902E-03 Markov E=    -414.6770449     t=   875699.1
Qu     219288 E=     -412.4458929805 steps=  475 RMS= 0.93423E-03 Markov E=    -414.6770449     t=   875700.4
Qu     219289 E=     -415.0875166290 steps=  544 RMS= 0.80075E-03 Markov E=    -414.6770449     t=   875702.1
Qu     219290 E=     -406.3402404523 steps=  591 RMS= 0.93506E-03 Markov E=    -415.0875166     t=   875704.0
Qu     219291 E=     -397.6059960048 steps=  586 RMS= 0.94269E-03 Markov E=    -415.0875166     t=   875705.9
Qu     219292 E=     -386.4202290176 steps=  705 RMS= 0.99666E-03 Markov E=    -415.0875166     t=   875708.2
Qu     219293 E=     -411.8049214062 steps=  404 RMS= 0.98017E-03 Markov E=    -415.0875166     t=   875709.3
Qu     219294 E=     2092.2827243069 steps=  581 RMS= 0.86191E-03 Markov E=    -415.0875166     t=   875711.1
Qu     219295 E=     3293.4844912431 steps=  445 RMS= 0.97945E-03 Markov E=    -415.0875166     t=   875712.4
Qu     219296 E=     -390.1338553091 steps=  788 RMS= 0.75860E-03 Markov E=    -415.0875166     t=   875715.2
Qu     219297 E=     -404.1841862682 steps=  760 RMS= 0.77760E-03 Markov E=    -415.0875166     t=   875717.8
Qu     219298 E=     -400.5183858779 steps=  589 RMS= 0.93189E-03 Markov E=    -415.0875166     t=   875719.7
Qu     219299 E=     -413.8423481507 steps=  808 RMS= 0.99632E-03 Markov E=    -415.0875166     t=   875722.5
Qu     219300 E=     -413.8423738988 steps=  465 RMS= 0.97727E-03 Markov E=    -413.8423482     t=   875723.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     219301 E=     -413.5209359303 steps=  732 RMS= 0.89577E-03 Markov E=    -413.8423739     t=   875726.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219302  did not converge
Qu     219302 E=     -410.0677584855 steps=  988 RMS= 0.24837     Markov E=    -413.5209359     t=   875730.2
Qu     219303 E=     -410.5969215385 steps=  819 RMS= 0.56226E-03 Markov E=    -413.5209359     t=   875733.1
Qu     219304 E=     -412.5892311024 steps=  480 RMS= 0.95371E-03 Markov E=    -413.5209359     t=   875734.5
Qu     219305 E=     -411.7321242206 steps=  618 RMS= 0.88051E-03 Markov E=    -412.5892311     t=   875736.5
Qu     219306 E=     -410.3332826087 steps=  743 RMS= 0.99066E-03 Markov E=    -412.5892311     t=   875739.1
Qu     219307 E=     -398.4432576096 steps=  497 RMS= 0.90004E-03 Markov E=    -412.5892311     t=   875740.5
Qu     219308 E=     -408.7776067009 steps=  686 RMS= 0.76833E-03 Markov E=    -412.5892311     t=   875742.8
Qu     219309 E=     -405.7968893293 steps=  732 RMS= 0.42694E-03 Markov E=    -412.5892311     t=   875745.3
Qu     219310 E=     -393.5620397208 steps=  551 RMS= 0.96504E-03 Markov E=    -412.5892311     t=   875747.1
Qu     219311 E=     -412.4242064519 steps=  677 RMS= 0.96105E-03 Markov E=    -412.5892311     t=   875749.4
Qu     219312 E=     -412.4241782353 steps=  378 RMS= 0.69125E-03 Markov E=    -412.4242065     t=   875750.4
Qu     219313 E=     -402.1174496653 steps=  569 RMS= 0.80451E-03 Markov E=    -412.4241782     t=   875752.2
Qu     219314 E=     -412.4241518021 steps=  364 RMS= 0.95080E-03 Markov E=    -412.4241782     t=   875753.2
Qu     219315 E=     -397.7669988643 steps=  911 RMS= 0.87510E-03 Markov E=    -412.4241518     t=   875756.4
Qu     219316 E=     -404.4962091589 steps=  667 RMS= 0.91034E-03 Markov E=    -412.4241518     t=   875758.6
Qu     219317 E=     -392.8132433327 steps=  610 RMS= 0.79275E-03 Markov E=    -412.4241518     t=   875760.5
Qu     219318 E=     -407.3259672604 steps=  468 RMS= 0.89358E-03 Markov E=    -412.4241518     t=   875761.8
Qu     219319 E=     -395.9647985891 steps=  750 RMS= 0.99665E-03 Markov E=    -412.4241518     t=   875764.3
Qu     219320 E=     -407.4050283810 steps=  604 RMS= 0.95584E-03 Markov E=    -412.4241518     t=   875766.3
Qu     219321 E=     -410.5969230614 steps=  836 RMS= 0.69536E-03 Markov E=    -412.4241518     t=   875769.2
Qu     219322 E=     -410.5968888144 steps=  728 RMS= 0.83472E-03 Markov E=    -410.5969231     t=   875771.8
Qu     219323 E=     -410.5968663317 steps=  612 RMS= 0.92699E-03 Markov E=    -410.5968888     t=   875773.7
Qu     219324 E=     -410.5969098352 steps=  472 RMS= 0.93528E-03 Markov E=    -410.5968663     t=   875775.1
Qu     219325 E=     -410.5969150056 steps=  682 RMS= 0.53978E-03 Markov E=    -410.5969098     t=   875777.4
Qu     219326 E=     -405.7427501814 steps=  663 RMS= 0.78035E-03 Markov E=    -410.5969150     t=   875779.6
Qu     219327 E=     -410.5968740031 steps=  462 RMS= 0.95646E-03 Markov E=    -410.5969150     t=   875780.9
Qu     219328 E=     -403.1564362694 steps=  649 RMS= 0.92688E-03 Markov E=    -410.5968740     t=   875783.1
Qu     219329 E=     -410.5969142290 steps=  476 RMS= 0.97403E-03 Markov E=    -410.5968740     t=   875784.5
Qu     219330 E=     -410.5968612232 steps=  400 RMS= 0.97055E-03 Markov E=    -410.5969142     t=   875785.6
Qu     219331 E=     -396.4344349138 steps=  818 RMS= 0.77657E-03 Markov E=    -410.5968612     t=   875788.4
Qu     219332 E=     3298.1524768959 steps=  833 RMS= 0.99642E-03 Markov E=    -410.5968612     t=   875791.4
Qu     219333 E=     -413.1658014673 steps=  748 RMS= 0.96576E-03 Markov E=    -410.5968612     t=   875794.0
Qu     219334 E=     -394.5508691595 steps=  469 RMS= 0.86232E-03 Markov E=    -413.1658015     t=   875795.3
Qu     219335 E=     -413.1946747623 steps=  647 RMS= 0.93528E-03 Markov E=    -413.1658015     t=   875797.5
Qu     219336 E=     -413.1946682397 steps=  287 RMS= 0.79255E-03 Markov E=    -413.1946748     t=   875798.2
Qu     219337 E=     -399.9034434405 steps=  627 RMS= 0.75768E-03 Markov E=    -413.1946682     t=   875800.2
Qu     219338 E=     -391.6108502883 steps=  574 RMS= 0.72129E-03 Markov E=    -413.1946682     t=   875802.0
Qu     219339 E=     -413.5454174298 steps=  360 RMS= 0.78537E-03 Markov E=    -413.1946682     t=   875803.0
Qu     219340 E=     -395.0335093317 steps=  547 RMS= 0.84696E-03 Markov E=    -413.5454174     t=   875804.6
Qu     219341 E=     -403.8511714342 steps=  904 RMS= 0.95011E-03 Markov E=    -413.5454174     t=   875807.8
Qu     219342 E=     -397.1774552920 steps=  557 RMS= 0.87903E-03 Markov E=    -413.5454174     t=   875809.6
Qu     219343 E=     -406.7794351832 steps=  437 RMS= 0.97745E-03 Markov E=    -413.5454174     t=   875810.8
Qu     219344 E=     -405.8820817085 steps=  497 RMS= 0.78274E-03 Markov E=    -413.5454174     t=   875812.3
Qu     219345 E=     -409.6468938197 steps=  532 RMS= 0.94992E-03 Markov E=    -413.5454174     t=   875813.9
Qu     219346 E=     -403.4482975084 steps=  754 RMS= 0.97347E-03 Markov E=    -413.5454174     t=   875816.5
Qu     219347 E=     -406.3842856438 steps=  385 RMS= 0.97554E-03 Markov E=    -413.5454174     t=   875817.5
Qu     219348 E=     -407.1021258822 steps=  384 RMS= 0.92501E-03 Markov E=    -413.5454174     t=   875818.5
Qu     219349 E=     -413.1946841039 steps=  593 RMS= 0.95645E-03 Markov E=    -413.5454174     t=   875820.4
Qu     219350 E=     -412.8042443787 steps=  563 RMS= 0.94495E-03 Markov E=    -413.1946841     t=   875822.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   42.2130 Temperature is now:    1.5000
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219351  did not converge
Qu     219351 E=   418297.3854917311 steps= 7999 RMS= 0.41185E-01 Markov E=    -412.8042444     t=   875857.4
Qu     219352 E=     -411.1237334921 steps=  354 RMS= 0.85846E-03 Markov E=    -412.8042444     t=   875858.3
Qu     219353 E=     -404.8919217251 steps=  950 RMS= 0.53011E-03 Markov E=    -412.8042444     t=   875861.6
Qu     219354 E=     -404.7873391129 steps=  530 RMS= 0.97669E-03 Markov E=    -412.8042444     t=   875863.2
Qu     219355 E=     -413.5343703405 steps=  384 RMS= 0.96208E-03 Markov E=    -412.8042444     t=   875864.3
Qu     219356 E=     -381.6289887508 steps=  862 RMS= 0.82060E-03 Markov E=    -413.5343703     t=   875867.1
Qu     219357 E=     -410.1594998401 steps=  437 RMS= 0.94076E-03 Markov E=    -413.5343703     t=   875868.3
Qu     219358 E=     -406.2953126764 steps=  811 RMS= 0.78519E-03 Markov E=    -413.5343703     t=   875871.1
Qu     219359 E=     -414.5972070317 steps=  476 RMS= 0.98207E-03 Markov E=    -413.5343703     t=   875872.5
Qu     219360 E=     -408.3950811376 steps=  656 RMS= 0.86081E-03 Markov E=    -414.5972070     t=   875874.7
Qu     219361 E=     -398.1004424357 steps=  499 RMS= 0.75555E-03 Markov E=    -414.5972070     t=   875876.2
Qu     219362 E=     -403.1175970190 steps=  403 RMS= 0.98488E-03 Markov E=    -414.5972070     t=   875877.3
Qu     219363 E=     -399.7478330546 steps=  407 RMS= 0.97217E-03 Markov E=    -414.5972070     t=   875878.4
Qu     219364 E=     -398.2421919783 steps=  429 RMS= 0.83822E-03 Markov E=    -414.5972070     t=   875879.6
Qu     219365 E=     -409.1653227780 steps=  495 RMS= 0.84814E-03 Markov E=    -414.5972070     t=   875881.0
Qu     219366 E=     -397.1839039899 steps=  810 RMS= 0.82694E-03 Markov E=    -414.5972070     t=   875883.9
Qu     219367 E=     -414.5972121702 steps=  396 RMS= 0.81921E-03 Markov E=    -414.5972070     t=   875885.0
Qu     219368 E=     -408.2277349162 steps=  396 RMS= 0.86289E-03 Markov E=    -414.5972122     t=   875886.1
Qu     219369 E=     -408.2277127555 steps=  417 RMS= 0.90453E-03 Markov E=    -414.5972122     t=   875887.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219370  did not converge
Qu     219370 E=     1781.5749956108 steps=   80 RMS=  14547.     Markov E=    -414.5972122     t=   875888.0
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     219371 E=     -406.8507670842 steps=  366 RMS= 0.80329E-03 Markov E=    -414.5972122     t=   875889.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219372  did not converge
Qu     219372 E=     6790.4310401085 steps=  996 RMS= 0.10375     Markov E=    -414.5972122     t=   875892.5
GLU   5 in SEG  1 has failed the amide bond check with angle****** IICD=    39
 AMIDE BOND CHECK FAILED - discarding structure
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219373  did not converge
Qu     219373 E=     1068.1289694264 steps=   98 RMS=  14444.     Markov E=    -414.5972122     t=   875893.4
TRP   4 in SEG  1 has undergone CA inversion. IICD=    40
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     219374 E=     -404.6982112226 steps=  501 RMS= 0.99525E-03 Markov E=    -414.5972122     t=   875894.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219375  did not converge
Qu     219375 E=     -401.5280416759 steps=  992 RMS= 0.53533E+06 Markov E=    -414.5972122     t=   875898.4
Qu     219376 E=     -399.1387063901 steps=  749 RMS= 0.66457E-03 Markov E=    -414.5972122     t=   875900.9
Qu     219377 E=     -396.1356747143 steps=  513 RMS= 0.93737E-03 Markov E=    -414.5972122     t=   875902.4
Qu     219378 E=     -402.0608811538 steps=  401 RMS= 0.84299E-03 Markov E=    -414.5972122     t=   875903.5
Qu     219379 E=     -406.7061005280 steps=  801 RMS= 0.80854E-03 Markov E=    -414.5972122     t=   875906.3
Qu     219380 E=     -414.5481138916 steps=  940 RMS= 0.88926E-03 Markov E=    -414.5972122     t=   875909.6
Qu     219381 E=     -383.1220916238 steps=  845 RMS= 0.61025E-03 Markov E=    -414.5481139     t=   875912.6
Qu     219382 E=     -401.8701039185 steps=  622 RMS= 0.98040E-03 Markov E=    -414.5481139     t=   875914.7
Qu     219383 E=     -412.3516886906 steps=  477 RMS= 0.91952E-03 Markov E=    -414.5481139     t=   875916.1
Qu     219384 E=     -409.5577811664 steps=  440 RMS= 0.84959E-03 Markov E=    -414.5481139     t=   875917.3
Qu     219385 E=     -390.8907184031 steps=  620 RMS= 0.91887E-03 Markov E=    -414.5481139     t=   875919.2
Qu     219386 E=     -396.5607267539 steps=  604 RMS= 0.87917E-03 Markov E=    -414.5481139     t=   875921.2
Qu     219387 E=     -395.5592412935 steps=  635 RMS= 0.69088E-03 Markov E=    -414.5481139     t=   875923.2
Qu     219388 E=     -409.9632600232 steps=  522 RMS= 0.97136E-03 Markov E=    -414.5481139     t=   875924.8
Qu     219389 E=     -407.9391934643 steps=  503 RMS= 0.92236E-03 Markov E=    -414.5481139     t=   875926.3
Qu     219390 E=     -400.5100246502 steps=  401 RMS= 0.96291E-03 Markov E=    -414.5481139     t=   875927.4
Qu     219391 E=     -380.9151249124 steps=  719 RMS= 0.87321E-03 Markov E=    -414.5481139     t=   875929.8
Qu     219392 E=     -392.8415818412 steps=  629 RMS= 0.96459E-03 Markov E=    -414.5481139     t=   875931.7
Qu     219393 E=     -405.8588518316 steps=  661 RMS= 0.92804E-03 Markov E=    -414.5481139     t=   875933.9
Qu     219394 E=     -392.7605930943 steps=  531 RMS= 0.86900E-03 Markov E=    -414.5481139     t=   875935.5
Qu     219395 E=     -408.9023639124 steps=  423 RMS= 0.87788E-03 Markov E=    -414.5481139     t=   875936.7
Qu     219396 E=     -403.7536740523 steps=  471 RMS= 0.78704E-03 Markov E=    -414.5481139     t=   875938.0
Qu     219397 E=     -392.8358057080 steps=  736 RMS= 0.57659E-03 Markov E=    -414.5481139     t=   875940.4
Qu     219398 E=     -394.8441831462 steps=  428 RMS= 0.94919E-03 Markov E=    -414.5481139     t=   875941.6
Qu     219399 E=     -385.5928652639 steps=  677 RMS= 0.91511E-03 Markov E=    -414.5481139     t=   875943.8
Qu     219400 E=     -396.4058998366 steps=  460 RMS= 0.99057E-03 Markov E=    -414.5481139     t=   875945.1
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   40.2029 Temperature is now:    1.5000
Qu     219401 E=     -392.1403470350 steps=  431 RMS= 0.66708E-03 Markov E=    -414.5481139     t=   875946.4
Qu     219402 E=     -398.1934033844 steps=  841 RMS= 0.78871E-03 Markov E=    -414.5481139     t=   875949.2
Qu     219403 E=     -407.9392099357 steps=  560 RMS= 0.81265E-03 Markov E=    -414.5481139     t=   875951.0
Qu     219404 E=     -406.6718824621 steps=  423 RMS= 0.99266E-03 Markov E=    -414.5481139     t=   875952.2
Qu     219405 E=     -383.6788314601 steps=  762 RMS= 0.87921E-03 Markov E=    -414.5481139     t=   875954.9
Qu     219406 E=     -415.6277267612 steps=  506 RMS= 0.95465E-03 Markov E=    -414.5481139     t=   875956.4
Qu     219407 E=     -416.0410986265 steps=  511 RMS= 0.83217E-03 Markov E=    -415.6277268     t=   875958.0
Qu     219408 E=     -403.6056270169 steps=  762 RMS= 0.97235E-03 Markov E=    -416.0410986     t=   875960.7
Qu     219409 E=     -401.8973550032 steps=  567 RMS= 0.96795E-03 Markov E=    -416.0410986     t=   875962.5
Qu     219410 E=     -413.9267421057 steps=  710 RMS= 0.89838E-03 Markov E=    -416.0410986     t=   875964.9
Qu     219411 E=     -414.3954985206 steps=  415 RMS= 0.68851E-03 Markov E=    -416.0410986     t=   875966.1
Qu     219412 E=     -401.4999515016 steps=  424 RMS= 0.86484E-03 Markov E=    -416.0410986     t=   875967.3
Qu     219413 E=     -413.9267137915 steps=  375 RMS= 0.89622E-03 Markov E=    -416.0410986     t=   875968.3
Qu     219414 E=     -394.2099032309 steps=  574 RMS= 0.84774E-03 Markov E=    -416.0410986     t=   875970.1
Qu     219415 E=     -409.6549904862 steps=  985 RMS= 0.92909E-03 Markov E=    -416.0410986     t=   875973.6
WARNING - Quench  219416  did not converge
Qu     219416 E=  1478531.0893493280 steps=10000 RMS=  2.3020     Markov E=    -416.0410986     t=   876018.4
Qu     219417 E=     -414.3954929162 steps=  380 RMS= 0.89695E-03 Markov E=    -416.0410986     t=   876019.4
Qu     219418 E=     -398.0553939604 steps=  661 RMS= 0.94731E-03 Markov E=    -416.0410986     t=   876021.6
Qu     219419 E=     -413.9974899123 steps=  582 RMS= 0.87437E-03 Markov E=    -416.0410986     t=   876023.4
Qu     219420 E=     -414.3954706351 steps=  428 RMS= 0.92038E-03 Markov E=    -416.0410986     t=   876024.7
Qu     219421 E=     -392.9815785115 steps=  673 RMS= 0.99240E-03 Markov E=    -416.0410986     t=   876026.9
Qu     219422 E=     -399.7161341786 steps=  674 RMS= 0.99652E-03 Markov E=    -416.0410986     t=   876029.1
WARNING - Quench  219423  did not converge
Qu     219423 E=   969669.0851782268 steps=10000 RMS=  2.3382     Markov E=    -416.0410986     t=   876072.7
Qu     219424 E=     -406.6640218811 steps=  474 RMS= 0.90288E-03 Markov E=    -416.0410986     t=   876074.1
Qu     219425 E=     -416.2621692203 steps=  662 RMS= 0.95434E-03 Markov E=    -416.0410986     t=   876076.3
Qu     219426 E=     -416.0416665482 steps=  623 RMS= 0.95929E-03 Markov E=    -416.2621692     t=   876078.4
Qu     219427 E=     -413.9267319204 steps=  409 RMS= 0.88833E-03 Markov E=    -416.0416665     t=   876079.5
Qu     219428 E=     -395.6311241820 steps=  569 RMS= 0.96785E-03 Markov E=    -416.0416665     t=   876081.3
Qu     219429 E=     -415.9463785759 steps=  479 RMS= 0.88489E-03 Markov E=    -416.0416665     t=   876082.8
Qu     219430 E=     -408.5892578886 steps=  615 RMS= 0.96587E-03 Markov E=    -415.9463786     t=   876084.8
Qu     219431 E=     -412.1046276663 steps=  649 RMS= 0.98319E-03 Markov E=    -415.9463786     t=   876087.0
Qu     219432 E=     -413.6837380344 steps=  735 RMS= 0.98742E-03 Markov E=    -415.9463786     t=   876089.5
Qu     219433 E=     -413.8702497407 steps=  539 RMS= 0.99510E-03 Markov E=    -415.9463786     t=   876091.2
Qu     219434 E=     -391.1327046642 steps=  386 RMS= 0.97078E-03 Markov E=    -415.9463786     t=   876092.2
Qu     219435 E=     -405.2982107398 steps=  902 RMS= 0.93926E-03 Markov E=    -415.9463786     t=   876095.4
Qu     219436 E=     -390.1542608145 steps=  564 RMS= 0.53682E-03 Markov E=    -415.9463786     t=   876097.2
Qu     219437 E=     -382.7508024777 steps=  729 RMS= 0.88819E-03 Markov E=    -415.9463786     t=   876099.7
WARNING - Quench  219438  did not converge
Qu     219438 E=  1027409.9177635800 steps=10000 RMS= 0.64623     Markov E=    -415.9463786     t=   876144.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219439  did not converge
Qu     219439 E=     -407.0883378926 steps=  990 RMS=  22.794     Markov E=    -415.9463786     t=   876148.0
Qu     219440 E=     -391.6732703614 steps=  789 RMS= 0.75842E-03 Markov E=    -415.9463786     t=   876150.7
Qu     219441 E=     -405.6941657073 steps=  653 RMS= 0.82466E-03 Markov E=    -415.9463786     t=   876152.9
Qu     219442 E=     -420.0412056161 steps=  369 RMS= 0.87559E-03 Markov E=    -415.9463786     t=   876153.9
Qu     219443 E=     -405.5439307503 steps=  493 RMS= 0.96598E-03 Markov E=    -420.0412056     t=   876155.4
Qu     219444 E=     -424.4983449402 steps=  580 RMS= 0.94729E-03 Markov E=    -420.0412056     t=   876157.2
Qu     219445 E=     -415.8191476867 steps=  517 RMS= 0.94875E-03 Markov E=    -424.4983449     t=   876158.8
Qu     219446 E=     -411.2445316358 steps=  413 RMS= 0.99741E-03 Markov E=    -424.4983449     t=   876160.0
Qu     219447 E=     -424.4983004446 steps=  467 RMS= 0.94152E-03 Markov E=    -424.4983449     t=   876161.4
Qu     219448 E=     -418.5569128983 steps=  406 RMS= 0.82383E-03 Markov E=    -424.4983004     t=   876162.5
Qu     219449 E=     -410.1309714843 steps=  372 RMS= 0.86674E-03 Markov E=    -424.4983004     t=   876163.5
Qu     219450 E=     -419.9153636555 steps=  323 RMS= 0.94182E-03 Markov E=    -424.4983004     t=   876164.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   38.2884 Temperature is now:    1.5000
Qu     219451 E=     -418.8108237202 steps=  507 RMS= 0.99103E-03 Markov E=    -424.4983004     t=   876165.9
Qu     219452 E=     -400.4349093481 steps=  478 RMS= 0.91973E-03 Markov E=    -424.4983004     t=   876167.2
Qu     219453 E=     -400.0326929267 steps=  825 RMS= 0.98191E-03 Markov E=    -424.4983004     t=   876170.1
Qu     219454 E=     -397.4771476202 steps=  645 RMS= 0.92208E-03 Markov E=    -424.4983004     t=   876172.2
Qu     219455 E=     -415.7117270035 steps=  610 RMS= 0.93309E-03 Markov E=    -424.4983004     t=   876174.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219456  did not converge
Qu     219456 E=   402788.2145384217 steps= 8734 RMS= 0.10289E-01 Markov E=    -424.4983004     t=   876213.2
Qu     219457 E=     -424.0843898353 steps=  394 RMS= 0.95712E-03 Markov E=    -424.4983004     t=   876214.3
Qu     219458 E=     -424.4983357506 steps=  405 RMS= 0.89899E-03 Markov E=    -424.0843898     t=   876215.4
Qu     219459 E=     -391.0866465615 steps=  879 RMS= 0.98318E-03 Markov E=    -424.4983358     t=   876218.6
Qu     219460 E=     -412.3330117207 steps=  381 RMS= 0.87703E-03 Markov E=    -424.4983358     t=   876219.6
Qu     219461 E=     -401.0840763063 steps=  427 RMS= 0.96441E-03 Markov E=    -424.4983358     t=   876220.8
Qu     219462 E=     -409.6823272700 steps=  491 RMS= 0.75091E-03 Markov E=    -424.4983358     t=   876222.2
Qu     219463 E=     -417.1457299082 steps=  843 RMS= 0.91128E-03 Markov E=    -424.4983358     t=   876225.2
Qu     219464 E=     -411.1283910625 steps=  523 RMS= 0.94287E-03 Markov E=    -424.4983358     t=   876226.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219465  did not converge
Qu     219465 E=   402748.5654401071 steps= 5063 RMS= 0.25269E-02 Markov E=    -424.4983358     t=   876249.6
Qu     219466 E=     -403.6235492248 steps=  543 RMS= 0.94507E-03 Markov E=    -424.4983358     t=   876251.3
Qu     219467 E=     -418.4955895496 steps=  313 RMS= 0.98914E-03 Markov E=    -424.4983358     t=   876252.1
Qu     219468 E=     -415.7113168974 steps=  324 RMS= 0.97617E-03 Markov E=    -424.4983358     t=   876252.9
Qu     219469 E=     -411.3790810684 steps=  700 RMS= 0.92102E-03 Markov E=    -424.4983358     t=   876255.3
Qu     219470 E=     -418.6021673576 steps=  355 RMS= 0.83405E-03 Markov E=    -424.4983358     t=   876256.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219471  did not converge
Qu     219471 E=   414811.5260983143 steps= 5499 RMS= 0.59000E-02 Markov E=    -424.4983358     t=   876280.9
Qu     219472 E=     -411.2511756905 steps=  470 RMS= 0.76782E-03 Markov E=    -424.4983358     t=   876282.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219473  did not converge
Qu     219473 E=   400961.3381733490 steps= 6796 RMS= 0.33945E-01 Markov E=    -424.4983358     t=   876313.0
Qu     219474 E=     -401.5847549600 steps=  492 RMS= 0.91460E-03 Markov E=    -424.4983358     t=   876314.5
Qu     219475 E=     -414.9020650945 steps=  597 RMS= 0.87415E-03 Markov E=    -424.4983358     t=   876316.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219476  did not converge
Qu     219476 E=   400974.8296212796 steps= 5339 RMS= 0.25417E-01 Markov E=    -424.4983358     t=   876340.2
Qu     219477 E=     -393.4303804795 steps=  961 RMS= 0.85458E-03 Markov E=    -424.4983358     t=   876343.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219478  did not converge
Qu     219478 E=  1343110.1961744830 steps= 6200 RMS= 0.11158E-01 Markov E=    -424.4983358     t=   876370.9
Qu     219479 E=     -420.3177691577 steps=  302 RMS= 0.93049E-03 Markov E=    -424.4983358     t=   876371.7
Qu     219480 E=     -401.4242807711 steps=  599 RMS= 0.96775E-03 Markov E=    -424.4983358     t=   876373.6
Qu     219481 E=     -424.4983316403 steps=  398 RMS= 0.88995E-03 Markov E=    -424.4983358     t=   876374.7
Qu     219482 E=     -401.5685624649 steps=  488 RMS= 0.94153E-03 Markov E=    -424.4983316     t=   876376.1
Qu     219483 E=     -416.7512793060 steps=  439 RMS= 0.75339E-03 Markov E=    -424.4983316     t=   876377.4
Qu     219484 E=     -402.1088278538 steps=  569 RMS= 0.80989E-03 Markov E=    -424.4983316     t=   876379.1
Qu     219485 E=     -411.1284083519 steps=  436 RMS= 0.85935E-03 Markov E=    -424.4983316     t=   876380.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219486  did not converge
Qu     219486 E= 16374579.2227244900 steps= 4574 RMS=  1.8980     Markov E=    -424.4983316     t=   876401.4
Qu     219487 E=     -424.4983437860 steps=  466 RMS= 0.97075E-03 Markov E=    -424.4983316     t=   876402.8
Qu     219488 E=     -418.4201281459 steps=  462 RMS= 0.98192E-03 Markov E=    -424.4983438     t=   876404.1
Qu     219489 E=     -411.0935338268 steps=  680 RMS= 0.93903E-03 Markov E=    -424.4983438     t=   876406.4
Qu     219490 E=     -415.7169345648 steps=  388 RMS= 0.72827E-03 Markov E=    -424.4983438     t=   876407.5
Qu     219491 E=     -411.4353574870 steps=  394 RMS= 0.88498E-03 Markov E=    -424.4983438     t=   876408.6
Qu     219492 E=     -413.9331732942 steps=  784 RMS= 0.97800E-03 Markov E=    -424.4983438     t=   876411.3
Qu     219493 E=     -393.9263898139 steps=  755 RMS= 0.89100E-03 Markov E=    -424.4983438     t=   876413.8
Qu     219494 E=     -404.3850466148 steps=  783 RMS= 0.86298E-03 Markov E=    -424.4983438     t=   876416.5
Qu     219495 E=     -407.0064714277 steps=  480 RMS= 0.92575E-03 Markov E=    -424.4983438     t=   876417.9
Qu     219496 E=     -403.3041282366 steps=  674 RMS= 0.85327E-03 Markov E=    -424.4983438     t=   876420.2
Qu     219497 E=     -408.3444455136 steps=  353 RMS= 0.73899E-03 Markov E=    -424.4983438     t=   876421.1
Qu     219498 E=     -424.4983367981 steps=  304 RMS= 0.64015E-03 Markov E=    -424.4983438     t=   876421.9
Qu     219499 E=     -416.1319891657 steps=  412 RMS= 0.95411E-03 Markov E=    -424.4983368     t=   876423.0
Qu     219500 E=     -418.6021413073 steps=  359 RMS= 0.96294E-03 Markov E=    -424.4983368     t=   876424.0
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     219501 E=     -394.5236635572 steps=  551 RMS= 0.99459E-03 Markov E=    -424.4983368     t=   876425.7
Qu     219502 E=     -407.2808519582 steps=  434 RMS= 0.98503E-03 Markov E=    -424.4983368     t=   876426.9
Qu     219503 E=     -416.1319957484 steps=  413 RMS= 0.91541E-03 Markov E=    -424.4983368     t=   876428.1
Qu     219504 E=     -408.8635467400 steps=  419 RMS= 0.97464E-03 Markov E=    -424.4983368     t=   876429.2
Qu     219505 E=     -415.7112987303 steps=  330 RMS= 0.95347E-03 Markov E=    -424.4983368     t=   876430.1
Qu     219506 E=     -401.9988850716 steps=  635 RMS= 0.72134E-03 Markov E=    -424.4983368     t=   876432.1
Qu     219507 E=     -415.7641405895 steps=  317 RMS= 0.83846E-03 Markov E=    -424.4983368     t=   876432.9
Qu     219508 E=     -408.4914074783 steps=  525 RMS= 0.84858E-03 Markov E=    -424.4983368     t=   876434.6
Qu     219509 E=     -415.6332644226 steps=  372 RMS= 0.99065E-03 Markov E=    -424.4983368     t=   876435.5
Qu     219510 E=     -417.7724255037 steps=  312 RMS= 0.93482E-03 Markov E=    -424.4983368     t=   876436.3
Qu     219511 E=     -406.3246359104 steps=  426 RMS= 0.97488E-03 Markov E=    -424.4983368     t=   876437.5
Qu     219512 E=     -411.2511793984 steps=  449 RMS= 0.88900E-03 Markov E=    -424.4983368     t=   876438.8
Qu     219513 E=     -418.5569114254 steps=  365 RMS= 0.89608E-03 Markov E=    -424.4983368     t=   876439.8
Qu     219514 E=     -417.7724360469 steps=  349 RMS= 0.83710E-03 Markov E=    -424.4983368     t=   876440.7
Qu     219515 E=     -391.3334896488 steps=  705 RMS= 0.92759E-03 Markov E=    -424.4983368     t=   876443.0
Qu     219516 E=     -417.9417936780 steps=  353 RMS= 0.98472E-03 Markov E=    -424.4983368     t=   876444.0
Qu     219517 E=     -417.7328904042 steps=  342 RMS= 0.90750E-03 Markov E=    -424.4983368     t=   876444.9
Qu     219518 E=     -402.9546587437 steps=  597 RMS= 0.98157E-03 Markov E=    -424.4983368     t=   876446.8
Qu     219519 E=     -418.6021556388 steps=  357 RMS= 0.96364E-03 Markov E=    -424.4983368     t=   876447.8
Qu     219520 E=     -403.6235744171 steps=  637 RMS= 0.98833E-03 Markov E=    -424.4983368     t=   876449.8
Qu     219521 E=     -397.8030390597 steps=  834 RMS= 0.93915E-03 Markov E=    -424.4983368     t=   876452.8
Qu     219522 E=     -415.7097606808 steps=  386 RMS= 0.97389E-03 Markov E=    -424.4983368     t=   876453.8
Qu     219523 E=     -389.3005617013 steps=  631 RMS= 0.86851E-03 Markov E=    -424.4983368     t=   876455.7
Qu     219524 E=     -394.5235051359 steps=  489 RMS= 0.94809E-03 Markov E=    -424.4983368     t=   876457.1
Qu     219525 E=     -415.7097777043 steps=  692 RMS= 0.89147E-03 Markov E=    -424.4983368     t=   876459.5
Qu     219526 E=     -401.6890635148 steps=  530 RMS= 0.79579E-03 Markov E=    -424.4983368     t=   876461.1
Qu     219527 E=     -417.7724300487 steps=  371 RMS= 0.85347E-03 Markov E=    -424.4983368     t=   876462.1
Qu     219528 E=     -417.8905334372 steps=  327 RMS= 0.98700E-03 Markov E=    -424.4983368     t=   876463.0
Qu     219529 E=     -417.5005925293 steps=  485 RMS= 0.97822E-03 Markov E=    -424.4983368     t=   876464.4
Qu     219530 E=     -411.2511747275 steps=  477 RMS= 0.82476E-03 Markov E=    -424.4983368     t=   876465.8
Qu     219531 E=     -405.6105486306 steps=  502 RMS= 0.94526E-03 Markov E=    -424.4983368     t=   876467.4
Qu     219532 E=     -415.1294243742 steps=  373 RMS= 0.99517E-03 Markov E=    -424.4983368     t=   876468.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219533  did not converge
Qu     219533 E=   555757.5644771642 steps= 7027 RMS= 0.54634E-02 Markov E=    -424.4983368     t=   876499.6
Qu     219534 E=     -360.0443607512 steps=  413 RMS= 0.78480E-03 Markov E=    -424.4983368     t=   876500.7
Qu     219535 E=     -408.8893083382 steps=  727 RMS= 0.99212E-03 Markov E=    -424.4983368     t=   876503.2
Qu     219536 E=     -419.5602227425 steps=  418 RMS= 0.97902E-03 Markov E=    -424.4983368     t=   876504.4
Qu     219537 E=     -418.9299776395 steps=  428 RMS= 0.85653E-03 Markov E=    -424.4983368     t=   876505.6
Qu     219538 E=     -408.1371835713 steps=  404 RMS= 0.92282E-03 Markov E=    -424.4983368     t=   876506.7
Qu     219539 E=     -384.9766442513 steps=  456 RMS= 0.93442E-03 Markov E=    -424.4983368     t=   876508.0
Qu     219540 E=     -366.1216856243 steps=  637 RMS= 0.85657E-03 Markov E=    -424.4983368     t=   876510.0
Qu     219541 E=     -412.4529344339 steps=  786 RMS= 0.98361E-03 Markov E=    -424.4983368     t=   876512.8
Qu     219542 E=     -413.1322620400 steps=  573 RMS= 0.78623E-03 Markov E=    -424.4983368     t=   876514.6
Qu     219543 E=     -394.2817006755 steps=  753 RMS= 0.83761E-03 Markov E=    -424.4983368     t=   876517.2
Qu     219544 E=     -422.6096714416 steps=  339 RMS= 0.77416E-03 Markov E=    -424.4983368     t=   876518.1
Qu     219545 E=     -413.2516312900 steps=  526 RMS= 0.92782E-03 Markov E=    -422.6096714     t=   876519.7
Qu     219546 E=     -414.9020440979 steps=  467 RMS= 0.84315E-03 Markov E=    -422.6096714     t=   876521.1
Qu     219547 E=     -409.0713616317 steps=  715 RMS= 0.91328E-03 Markov E=    -422.6096714     t=   876523.6
Qu     219548 E=     -419.5601784851 steps=  308 RMS= 0.97609E-03 Markov E=    -422.6096714     t=   876524.3
Qu     219549 E=     -419.5602283600 steps=  439 RMS= 0.84170E-03 Markov E=    -419.5601785     t=   876525.6
Qu     219550 E=     -419.5602009010 steps=  316 RMS= 0.90434E-03 Markov E=    -419.5602284     t=   876526.4
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     219551 E=     -403.3532338224 steps=  468 RMS= 0.85553E-03 Markov E=    -419.5602009     t=   876527.8
Qu     219552 E=     -418.8554981143 steps=  361 RMS= 0.96430E-03 Markov E=    -419.5602009     t=   876528.7
Qu     219553 E=     -418.8555059264 steps=  395 RMS= 0.98967E-03 Markov E=    -418.8554981     t=   876529.8
Qu     219554 E=     -402.9491755238 steps=  694 RMS= 0.91903E-03 Markov E=    -418.8555059     t=   876532.2
Qu     219555 E=     -393.9270867088 steps=  680 RMS= 0.64047E-03 Markov E=    -418.8555059     t=   876534.3
Qu     219556 E=     -418.8555201332 steps=  331 RMS= 0.73078E-03 Markov E=    -418.8555059     t=   876535.2
Qu     219557 E=     -406.5015226005 steps=  426 RMS= 0.91630E-03 Markov E=    -418.8555201     t=   876536.4
Qu     219558 E=     -413.1465342079 steps=  606 RMS= 0.83961E-03 Markov E=    -418.8555201     t=   876538.4
Qu     219559 E=     -405.0104151673 steps=  546 RMS= 0.79051E-03 Markov E=    -418.8555201     t=   876540.1
Qu     219560 E=     -414.3646802008 steps=  434 RMS= 0.88663E-03 Markov E=    -418.8555201     t=   876541.3
Qu     219561 E=     -411.6551609987 steps=  501 RMS= 0.60266E-03 Markov E=    -418.8555201     t=   876542.8
Qu     219562 E=     -395.4009421250 steps=  514 RMS= 0.91583E-03 Markov E=    -418.8555201     t=   876544.4
Qu     219563 E=     -407.3622471514 steps=  685 RMS= 0.93559E-03 Markov E=    -418.8555201     t=   876546.7
Qu     219564 E=     -418.8555213878 steps=  428 RMS= 0.73096E-03 Markov E=    -418.8555201     t=   876547.9
Qu     219565 E=     -410.2196864564 steps=  793 RMS= 0.98658E-03 Markov E=    -418.8555214     t=   876550.8
Qu     219566 E=     -424.4896500980 steps=  327 RMS= 0.91297E-03 Markov E=    -418.8555214     t=   876551.6
Qu     219567 E=     -415.0071854527 steps=  312 RMS= 0.95783E-03 Markov E=    -424.4896501     t=   876552.4
Qu     219568 E=     -424.4896348470 steps=  298 RMS= 0.89324E-03 Markov E=    -424.4896501     t=   876553.1
Qu     219569 E=     -412.5256050076 steps=  364 RMS= 0.89058E-03 Markov E=    -424.4896348     t=   876554.1
Qu     219570 E=     -408.3127209625 steps=  674 RMS= 0.90373E-03 Markov E=    -424.4896348     t=   876556.4
Qu     219571 E=     -414.0306068609 steps=  366 RMS= 0.93174E-03 Markov E=    -424.4896348     t=   876557.4
Qu     219572 E=     -402.6486233197 steps=  569 RMS= 0.92692E-03 Markov E=    -424.4896348     t=   876559.2
Qu     219573 E=     -415.0071974561 steps=  383 RMS= 0.83883E-03 Markov E=    -424.4896348     t=   876560.2
Qu     219574 E=     -413.1476616024 steps=  434 RMS= 0.89492E-03 Markov E=    -424.4896348     t=   876561.4
Qu     219575 E=     -424.4896405636 steps=  303 RMS= 0.82189E-03 Markov E=    -424.4896348     t=   876562.2
Qu     219576 E=     -417.5328903103 steps=  353 RMS= 0.84692E-03 Markov E=    -424.4896406     t=   876563.1
Qu     219577 E=     -419.7729017150 steps=  347 RMS= 0.89128E-03 Markov E=    -424.4896406     t=   876564.0
Qu     219578 E=     -411.3900276649 steps=  790 RMS= 0.74801E-03 Markov E=    -424.4896406     t=   876566.9
Qu     219579 E=     -424.4896510088 steps=  455 RMS= 0.96258E-03 Markov E=    -424.4896406     t=   876568.2
Qu     219580 E=     -416.4809743023 steps=  755 RMS= 0.85900E-03 Markov E=    -424.4896510     t=   876570.8
Qu     219581 E=     -425.9963805385 steps=  334 RMS= 0.93678E-03 Markov E=    -424.4896510     t=   876571.7
Qu     219582 E=     -406.6915960114 steps=  494 RMS= 0.96952E-03 Markov E=    -425.9963805     t=   876573.1
Qu     219583 E=     -387.7333273785 steps=  793 RMS= 0.99795E-03 Markov E=    -425.9963805     t=   876575.9
Qu     219584 E=     -406.7430811387 steps=  804 RMS= 0.89964E-03 Markov E=    -425.9963805     t=   876578.7
Qu     219585 E=     -415.2192093408 steps=  621 RMS= 0.99931E-03 Markov E=    -425.9963805     t=   876580.7
Qu     219586 E=     -407.4207855090 steps=  624 RMS= 0.99406E-03 Markov E=    -425.9963805     t=   876582.7
Qu     219587 E=     -415.9358825613 steps=  416 RMS= 0.99701E-03 Markov E=    -425.9963805     t=   876583.8
Qu     219588 E=     -425.9963912701 steps=  263 RMS= 0.98117E-03 Markov E=    -425.9963805     t=   876584.5
Qu     219589 E=     -418.4483949381 steps=  395 RMS= 0.89123E-03 Markov E=    -425.9963913     t=   876585.6
Qu     219590 E=     -401.3882237281 steps=  513 RMS= 0.95939E-03 Markov E=    -425.9963913     t=   876587.1
Qu     219591 E=     -385.5199317169 steps=  451 RMS= 0.92159E-03 Markov E=    -425.9963913     t=   876588.4
Qu     219592 E=     -419.3274341489 steps=  366 RMS= 0.99805E-03 Markov E=    -425.9963913     t=   876589.4
Qu     219593 E=     -425.9963958553 steps=  313 RMS= 0.86573E-03 Markov E=    -425.9963913     t=   876590.2
Qu     219594 E=     -407.4207358253 steps=  750 RMS= 0.98829E-03 Markov E=    -425.9963959     t=   876592.7
Qu     219595 E=     -419.4949103951 steps=  406 RMS= 0.84042E-03 Markov E=    -425.9963959     t=   876593.8
Qu     219596 E=     -412.8138596191 steps=  384 RMS= 0.79739E-03 Markov E=    -425.9963959     t=   876594.9
Qu     219597 E=     -412.7015238849 steps=  426 RMS= 0.98538E-03 Markov E=    -425.9963959     t=   876596.1
Qu     219598 E=     -415.8267485221 steps=  485 RMS= 0.87580E-03 Markov E=    -425.9963959     t=   876597.5
Qu     219599 E=     -401.9255521937 steps=  384 RMS= 0.96301E-03 Markov E=    -425.9963959     t=   876598.5
Qu     219600 E=   148495.1505927644 steps= 4493 RMS= 0.84389E-03 Markov E=    -425.9963959     t=   876617.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     219601 E=     -402.1312434808 steps=  584 RMS= 0.73336E-03 Markov E=    -425.9963959     t=   876619.1
Qu     219602 E=     -415.5042762436 steps=  320 RMS= 0.86097E-03 Markov E=    -425.9963959     t=   876619.9
Qu     219603 E=     -415.8267467422 steps=  407 RMS= 0.93798E-03 Markov E=    -425.9963959     t=   876621.1
Qu     219604 E=     -414.9491301784 steps=  360 RMS= 0.90301E-03 Markov E=    -425.9963959     t=   876622.0
Qu     219605 E=     -411.5923264932 steps=  389 RMS= 0.95333E-03 Markov E=    -425.9963959     t=   876623.1
Qu     219606 E=     -407.3276081700 steps=  570 RMS= 0.94181E-03 Markov E=    -425.9963959     t=   876624.8
Qu     219607 E=     -419.3274337839 steps=  344 RMS= 0.73700E-03 Markov E=    -425.9963959     t=   876625.7
Qu     219608 E=     -415.8802331142 steps=  344 RMS= 0.91791E-03 Markov E=    -425.9963959     t=   876626.6
Qu     219609 E=     -406.7430882128 steps=  618 RMS= 0.91956E-03 Markov E=    -425.9963959     t=   876628.6
Qu     219610 E=     -415.2189985266 steps=  534 RMS= 0.91681E-03 Markov E=    -425.9963959     t=   876630.2
Qu     219611 E=     -417.1246485860 steps=  374 RMS= 0.96113E-03 Markov E=    -425.9963959     t=   876631.2
Qu     219612 E=     -378.3185529462 steps=  625 RMS= 0.92575E-03 Markov E=    -425.9963959     t=   876633.3
Qu     219613 E=     -409.1470651195 steps=  526 RMS= 0.98932E-03 Markov E=    -425.9963959     t=   876634.9
Qu     219614 E=     -412.2083259259 steps=  623 RMS= 0.91249E-03 Markov E=    -425.9963959     t=   876636.9
Qu     219615 E=     -425.9963887284 steps=  318 RMS= 0.92073E-03 Markov E=    -425.9963959     t=   876637.8
Qu     219616 E=     -425.9963954282 steps=  306 RMS= 0.99454E-03 Markov E=    -425.9963887     t=   876638.5
Qu     219617 E=     -425.9963583282 steps=  302 RMS= 0.90402E-03 Markov E=    -425.9963954     t=   876639.3
Qu     219618 E=     -419.3274347099 steps=  408 RMS= 0.81440E-03 Markov E=    -425.9963583     t=   876640.4
Qu     219619 E=     -420.5541147755 steps=  349 RMS= 0.91958E-03 Markov E=    -425.9963583     t=   876641.4
Qu     219620 E=     -419.3274409915 steps=  438 RMS= 0.97449E-03 Markov E=    -425.9963583     t=   876642.6
Qu     219621 E=     -413.0204111665 steps=  755 RMS= 0.96656E-03 Markov E=    -425.9963583     t=   876645.2
WARNING - Quench  219622  did not converge
Qu     219622 E=  1025856.3204268380 steps=10000 RMS=  3.5782     Markov E=    -425.9963583     t=   876690.7
Qu     219623 E=     -410.3991953498 steps=  472 RMS= 0.91835E-03 Markov E=    -425.9963583     t=   876692.1
Qu     219624 E=     -416.0053488282 steps=  331 RMS= 0.83577E-03 Markov E=    -425.9963583     t=   876692.9
Qu     219625 E=     -419.7729001353 steps=  360 RMS= 0.91671E-03 Markov E=    -425.9963583     t=   876693.9
Qu     219626 E=     -407.0457507134 steps=  489 RMS= 0.98366E-03 Markov E=    -425.9963583     t=   876695.4
Qu     219627 E=     -413.7249261448 steps=  378 RMS= 0.85638E-03 Markov E=    -425.9963583     t=   876696.4
Qu     219628 E=     -410.8121529649 steps=  502 RMS= 0.99642E-03 Markov E=    -425.9963583     t=   876697.9
Qu     219629 E=     -417.3140261735 steps=  349 RMS= 0.90128E-03 Markov E=    -425.9963583     t=   876698.8
Qu     219630 E=     -389.5731752171 steps=  506 RMS= 0.99415E-03 Markov E=    -425.9963583     t=   876700.3
Qu     219631 E=     -410.0654694953 steps=  438 RMS= 0.97059E-03 Markov E=    -425.9963583     t=   876701.6
Qu     219632 E=     -404.4473277401 steps=  790 RMS= 0.73298E-03 Markov E=    -425.9963583     t=   876704.3
Qu     219633 E=     -417.8240293753 steps=  433 RMS= 0.86007E-03 Markov E=    -425.9963583     t=   876705.5
Qu     219634 E=     -411.4938142134 steps=  349 RMS= 0.91750E-03 Markov E=    -425.9963583     t=   876706.4
Qu     219635 E=     -417.8141149805 steps=  362 RMS= 0.88131E-03 Markov E=    -425.9963583     t=   876707.4
Qu     219636 E=     -412.3654169413 steps=  506 RMS= 0.97477E-03 Markov E=    -425.9963583     t=   876708.9
Qu     219637 E=     -413.4918164463 steps=  470 RMS= 0.95287E-03 Markov E=    -425.9963583     t=   876710.3
Qu     219638 E=     -416.0049572543 steps=  352 RMS= 0.52996E-03 Markov E=    -425.9963583     t=   876711.2
Qu     219639 E=     -413.5717988172 steps=  538 RMS= 0.79855E-03 Markov E=    -425.9963583     t=   876712.9
Qu     219640 E=     -415.2189978745 steps=  527 RMS= 0.85510E-03 Markov E=    -425.9963583     t=   876714.5
Qu     219641 E=     -408.6911609052 steps=  624 RMS= 0.77952E-03 Markov E=    -425.9963583     t=   876716.6
Qu     219642 E=     -418.3543609319 steps=  285 RMS= 0.90648E-03 Markov E=    -425.9963583     t=   876717.3
Qu     219643 E=     -419.3274039507 steps=  477 RMS= 0.99218E-03 Markov E=    -425.9963583     t=   876718.7
Qu     219644 E=     -419.3274257760 steps=  409 RMS= 0.98402E-03 Markov E=    -425.9963583     t=   876719.8
Qu     219645 E=     -425.9963967390 steps=  337 RMS= 0.99407E-03 Markov E=    -425.9963583     t=   876720.7
Qu     219646 E=     -419.3274362362 steps=  465 RMS= 0.98946E-03 Markov E=    -425.9963967     t=   876722.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219647  did not converge
Qu     219647 E=  1672487.8862192530 steps= 4808 RMS= 0.61870E-01 Markov E=    -425.9963967     t=   876744.1
Qu     219648 E=     -391.9425833822 steps=  757 RMS= 0.99956E-03 Markov E=    -425.9963967     t=   876746.7
Qu     219649 E=     -417.7065981911 steps=  424 RMS= 0.92985E-03 Markov E=    -425.9963967     t=   876747.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219650  did not converge
Qu     219650 E=   555753.3555542381 steps= 6759 RMS= 0.90591E-02 Markov E=    -425.9963967     t=   876777.6
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     219651 E=     -425.9963814769 steps=  263 RMS= 0.95549E-03 Markov E=    -425.9963967     t=   876778.2
Qu     219652 E=     -410.2196923370 steps=  768 RMS= 0.79196E-03 Markov E=    -425.9963815     t=   876780.9
Qu     219653 E=     -415.2189984145 steps=  427 RMS= 0.99667E-03 Markov E=    -425.9963815     t=   876782.1
Qu     219654 E=     -414.4301080042 steps=  472 RMS= 0.92512E-03 Markov E=    -425.9963815     t=   876783.5
Qu     219655 E=     -425.9963818091 steps=  250 RMS= 0.87506E-03 Markov E=    -425.9963815     t=   876784.1
Qu     219656 E=     -414.9080063479 steps=  469 RMS= 0.94862E-03 Markov E=    -425.9963818     t=   876785.5
Qu     219657 E=     -412.1247007747 steps=  528 RMS= 0.96448E-03 Markov E=    -425.9963818     t=   876787.1
Qu     219658 E=     -412.1584313816 steps=  422 RMS= 0.96017E-03 Markov E=    -425.9963818     t=   876788.3
Qu     219659 E=     -389.7225257627 steps=  486 RMS= 0.88530E-03 Markov E=    -425.9963818     t=   876789.7
Qu     219660 E=     -405.7644759888 steps=  545 RMS= 0.97575E-03 Markov E=    -425.9963818     t=   876791.5
Qu     219661 E=     -410.2871875703 steps=  867 RMS= 0.88605E-03 Markov E=    -425.9963818     t=   876794.6
Qu     219662 E=     -419.4948991956 steps=  340 RMS= 0.92127E-03 Markov E=    -425.9963818     t=   876795.4
Qu     219663 E=     -403.8787827049 steps=  351 RMS= 0.98296E-03 Markov E=    -425.9963818     t=   876796.4
Qu     219664 E=     -416.0049518827 steps=  391 RMS= 0.93139E-03 Markov E=    -425.9963818     t=   876797.4
Qu     219665 E=     -395.8096840072 steps=  683 RMS= 0.93812E-03 Markov E=    -425.9963818     t=   876799.6
Qu     219666 E=     -417.7065941149 steps=  327 RMS= 0.87527E-03 Markov E=    -425.9963818     t=   876800.4
Qu     219667 E=     -419.3274353926 steps=  389 RMS= 0.98624E-03 Markov E=    -425.9963818     t=   876801.5
Qu     219668 E=     -386.9338853459 steps=  660 RMS= 0.94791E-03 Markov E=    -425.9963818     t=   876803.7
Qu     219669 E=     -417.7633964218 steps=  356 RMS= 0.94321E-03 Markov E=    -425.9963818     t=   876804.6
Qu     219670 E=     -416.0053478268 steps=  386 RMS= 0.89609E-03 Markov E=    -425.9963818     t=   876805.6
Qu     219671 E=     -420.1365855169 steps=  622 RMS= 0.73287E-03 Markov E=    -425.9963818     t=   876807.7
Qu     219672 E=     -400.4334173504 steps=  754 RMS= 0.89717E-03 Markov E=    -425.9963818     t=   876810.3
Qu     219673 E=     -404.4793278640 steps=  494 RMS= 0.83962E-03 Markov E=    -425.9963818     t=   876811.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219674  did not converge
Qu     219674 E=   403025.9071685303 steps= 6013 RMS= 0.50773E-02 Markov E=    -425.9963818     t=   876838.9
Qu     219675 E=     -403.3286598739 steps=  746 RMS= 0.83193E-03 Markov E=    -425.9963818     t=   876841.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219676  did not converge
Qu     219676 E=   555752.6875523201 steps= 5302 RMS= 0.81897E-02 Markov E=    -425.9963818     t=   876865.0
Qu     219677 E=     -420.4263071612 steps=  298 RMS= 0.99476E-03 Markov E=    -425.9963818     t=   876865.8
Qu     219678 E=     -404.3950769163 steps=  728 RMS= 0.94700E-03 Markov E=    -425.9963818     t=   876868.3
Qu     219679 E=     -415.2189979921 steps=  445 RMS= 0.88127E-03 Markov E=    -425.9963818     t=   876869.6
Qu     219680 E=     -420.5541225310 steps=  712 RMS= 0.89354E-03 Markov E=    -425.9963818     t=   876872.0
Qu     219681 E=     -407.4206760192 steps=  904 RMS= 0.94222E-03 Markov E=    -425.9963818     t=   876875.3
Qu     219682 E=     -421.1154108873 steps=  783 RMS= 0.98930E-03 Markov E=    -425.9963818     t=   876878.1
Qu     219683 E=     -422.2642458470 steps=  307 RMS= 0.91721E-03 Markov E=    -425.9963818     t=   876878.9
Qu     219684 E=     -419.3274175703 steps=  335 RMS= 0.86794E-03 Markov E=    -425.9963818     t=   876879.7
Qu     219685 E=     -402.3450387888 steps=  515 RMS= 0.76008E-03 Markov E=    -425.9963818     t=   876881.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219686  did not converge
Qu     219686 E=   431484.6285936436 steps= 3254 RMS= 0.10995E-01 Markov E=    -425.9963818     t=   876896.0
Qu     219687 E=     -417.9680626522 steps=  348 RMS= 0.96156E-03 Markov E=    -425.9963818     t=   876897.0
Qu     219688 E=     -425.9963926788 steps=  328 RMS= 0.85763E-03 Markov E=    -425.9963818     t=   876897.8
Qu     219689 E=     -403.7977859390 steps=  616 RMS= 0.91933E-03 Markov E=    -425.9963927     t=   876899.8
Qu     219690 E=     -422.2642277661 steps=  309 RMS= 0.98544E-03 Markov E=    -425.9963927     t=   876900.6
Qu     219691 E=     -415.8267434829 steps=  461 RMS= 0.92682E-03 Markov E=    -425.9963927     t=   876901.9
Qu     219692 E=     -419.4948886716 steps=  323 RMS= 0.95819E-03 Markov E=    -425.9963927     t=   876902.7
Qu     219693 E=     -400.8779639298 steps=  499 RMS= 0.83762E-03 Markov E=    -425.9963927     t=   876904.2
Qu     219694 E=     -416.0053543781 steps=  360 RMS= 0.88491E-03 Markov E=    -425.9963927     t=   876905.2
Qu     219695 E=     -407.5082331818 steps=  426 RMS= 0.92158E-03 Markov E=    -425.9963927     t=   876906.4
Qu     219696 E=     -411.7251320311 steps=  380 RMS= 0.99934E-03 Markov E=    -425.9963927     t=   876907.4
Qu     219697 E=     -413.3612199285 steps=  343 RMS= 0.78546E-03 Markov E=    -425.9963927     t=   876908.3
Qu     219698 E=     -403.0572742907 steps=  799 RMS= 0.75984E-03 Markov E=    -425.9963927     t=   876911.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219699  did not converge
Qu     219699 E=   402746.3418452458 steps= 5104 RMS= 0.13926E-01 Markov E=    -425.9963927     t=   876934.0
Qu     219700 E=     -412.3612046638 steps=  380 RMS= 0.91731E-03 Markov E=    -425.9963927     t=   876935.0
Acceptance ratio for previous     50 steps=  0.0600  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     219701 E=     -412.1247095983 steps=  462 RMS= 0.77227E-03 Markov E=    -425.9963927     t=   876936.4
Qu     219702 E=     -419.3274320087 steps=  361 RMS= 0.97592E-03 Markov E=    -425.9963927     t=   876937.3
Qu     219703 E=     -420.5541119681 steps=  303 RMS= 0.93611E-03 Markov E=    -425.9963927     t=   876938.1
Qu     219704 E=     -417.9757565501 steps=  415 RMS= 0.78008E-03 Markov E=    -425.9963927     t=   876939.3
Qu     219705 E=     -416.9649043284 steps=  721 RMS= 0.65387E-03 Markov E=    -425.9963927     t=   876941.8
Qu     219706 E=     -402.8595989861 steps=  483 RMS= 0.78735E-03 Markov E=    -425.9963927     t=   876943.1
Qu     219707 E=     -418.4268371563 steps=  371 RMS= 0.84067E-03 Markov E=    -425.9963927     t=   876944.1
Qu     219708 E=     -378.4015999736 steps=  852 RMS= 0.78102E-03 Markov E=    -425.9963927     t=   876947.1
Qu     219709 E=     -400.8706118034 steps=  527 RMS= 0.95056E-03 Markov E=    -425.9963927     t=   876948.7
Qu     219710 E=     -408.0625972656 steps=  794 RMS= 0.70639E-03 Markov E=    -425.9963927     t=   876951.5
Qu     219711 E=     -411.5307141482 steps=  577 RMS= 0.92650E-03 Markov E=    -425.9963927     t=   876953.3
Qu     219712 E=     -418.6609017859 steps=  368 RMS= 0.97349E-03 Markov E=    -425.9963927     t=   876954.3
Qu     219713 E=     -418.9026135522 steps=  363 RMS= 0.78049E-03 Markov E=    -425.9963927     t=   876955.3
Qu     219714 E=     -418.3405747940 steps=  348 RMS= 0.80640E-03 Markov E=    -425.9963927     t=   876956.2
Qu     219715 E=     -420.4263252477 steps=  387 RMS= 0.99140E-03 Markov E=    -425.9963927     t=   876957.3
Qu     219716 E=     -419.4949159357 steps=  448 RMS= 0.87063E-03 Markov E=    -425.9963927     t=   876958.6
Qu     219717 E=     -416.0053570401 steps=  364 RMS= 0.92133E-03 Markov E=    -425.9963927     t=   876959.5
Qu     219718 E=     -404.1877419462 steps=  808 RMS= 0.85551E-03 Markov E=    -425.9963927     t=   876962.3
Qu     219719 E=     -417.7066822496 steps=  395 RMS= 0.97870E-03 Markov E=    -425.9963927     t=   876963.4
Qu     219720 E=     -418.2437258637 steps=  366 RMS= 0.75875E-03 Markov E=    -425.9963927     t=   876964.3
Qu     219721 E=     -410.6061347765 steps=  614 RMS= 0.99327E-03 Markov E=    -425.9963927     t=   876966.3
Qu     219722 E=     -415.2189822432 steps=  471 RMS= 0.80234E-03 Markov E=    -425.9963927     t=   876967.7
Qu     219723 E=     -419.4948879417 steps=  317 RMS= 0.95031E-03 Markov E=    -425.9963927     t=   876968.5
Qu     219724 E=     -422.1730269112 steps=  342 RMS= 0.76529E-03 Markov E=    -425.9963927     t=   876969.4
Qu     219725 E=     -419.7728982984 steps=  340 RMS= 0.88684E-03 Markov E=    -425.9963927     t=   876970.3
Qu     219726 E=     -407.5544944192 steps=  757 RMS= 0.82496E-03 Markov E=    -425.9963927     t=   876973.0
Qu     219727 E=     -415.6176665523 steps=  347 RMS= 0.99978E-03 Markov E=    -425.9963927     t=   876973.9
Qu     219728 E=     -403.7245215432 steps=  394 RMS= 0.85776E-03 Markov E=    -425.9963927     t=   876975.0
Qu     219729 E=     -418.9025899977 steps=  337 RMS= 0.81390E-03 Markov E=    -425.9963927     t=   876975.9
Qu     219730 E=     -412.0976317225 steps=  468 RMS= 0.91125E-03 Markov E=    -425.9963927     t=   876977.2
Qu     219731 E=     -416.5197752643 steps=  303 RMS= 0.90149E-03 Markov E=    -425.9963927     t=   876978.0
Qu     219732 E=     -418.9026151784 steps=  387 RMS= 0.89534E-03 Markov E=    -425.9963927     t=   876979.0
Qu     219733 E=     -417.7065865538 steps=  423 RMS= 0.84429E-03 Markov E=    -425.9963927     t=   876980.2
Qu     219734 E=     -381.8122765244 steps=  591 RMS= 0.82646E-03 Markov E=    -425.9963927     t=   876982.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219735  did not converge
Qu     219735 E=   432003.3753432274 steps= 4104 RMS= 0.62025E-02 Markov E=    -425.9963927     t=   877000.3
Qu     219736 E=     -415.2189887904 steps=  441 RMS= 0.96758E-03 Markov E=    -425.9963927     t=   877001.5
Qu     219737 E=     -419.3274373570 steps=  467 RMS= 0.83733E-03 Markov E=    -425.9963927     t=   877002.9
Qu     219738 E=     -405.0823058065 steps=  528 RMS= 0.96258E-03 Markov E=    -425.9963927     t=   877004.6
Qu     219739 E=     -415.8267490178 steps=  496 RMS= 0.95192E-03 Markov E=    -425.9963927     t=   877006.1
Qu     219740 E=     -418.4483873895 steps=  332 RMS= 0.90775E-03 Markov E=    -425.9963927     t=   877006.9
Qu     219741 E=     -415.1960383169 steps=  338 RMS= 0.84804E-03 Markov E=    -425.9963927     t=   877007.8
Qu     219742 E=     -416.0053561424 steps=  338 RMS= 0.83032E-03 Markov E=    -425.9963927     t=   877008.7
Qu     219743 E=     -425.9963651504 steps=  289 RMS= 0.98426E-03 Markov E=    -425.9963927     t=   877009.4
Qu     219744 E=     -415.2189762531 steps=  424 RMS= 0.86872E-03 Markov E=    -425.9963652     t=   877010.6
Qu     219745 E=     -404.0314995852 steps=  620 RMS= 0.63543E-03 Markov E=    -425.9963652     t=   877012.7
Qu     219746 E=     -400.5793139730 steps=  501 RMS= 0.91250E-03 Markov E=    -425.9963652     t=   877014.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219747  did not converge
Qu     219747 E=   417630.8510095581 steps= 6326 RMS= 0.11734E-01 Markov E=    -425.9963652     t=   877042.4
Qu     219748 E=     -425.9963848102 steps=  325 RMS= 0.92215E-03 Markov E=    -425.9963652     t=   877043.2
Qu     219749 E=     -415.2189794310 steps=  373 RMS= 0.91967E-03 Markov E=    -425.9963848     t=   877044.2
Qu     219750 E=     -407.5082312708 steps=  411 RMS= 0.92965E-03 Markov E=    -425.9963848     t=   877045.4
Acceptance ratio for previous     50 steps=  0.0400  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     219751 E=     -422.2642552474 steps=  351 RMS= 0.95918E-03 Markov E=    -425.9963848     t=   877046.3
Qu     219752 E=     -402.8595841866 steps=  403 RMS= 0.82537E-03 Markov E=    -425.9963848     t=   877047.4
Qu     219753 E=     -386.0505870500 steps=  626 RMS= 0.90488E-03 Markov E=    -425.9963848     t=   877049.4
Qu     219754 E=     -418.1794959977 steps=  322 RMS= 0.96772E-03 Markov E=    -425.9963848     t=   877050.2
Qu     219755 E=     -414.2714601494 steps=  501 RMS= 0.86953E-03 Markov E=    -425.9963848     t=   877051.7
Qu     219756 E=     -414.7029059238 steps=  345 RMS= 0.95151E-03 Markov E=    -425.9963848     t=   877052.6
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219757  did not converge
Qu     219757 E=   431488.2345192997 steps= 4803 RMS= 0.61756E-02 Markov E=    -425.9963848     t=   877074.0
WARNING - Quench  219758  did not converge
Qu     219758 E=   555755.6205184450 steps=10000 RMS= 0.35493E-01 Markov E=    -425.9963848     t=   877118.8
Qu     219759 E=     -418.3543602669 steps=  307 RMS= 0.82876E-03 Markov E=    -425.9963848     t=   877119.6
Qu     219760 E=     -420.5541189298 steps=  331 RMS= 0.87784E-03 Markov E=    -425.9963848     t=   877120.5
Qu     219761 E=     -389.1033987795 steps=  648 RMS= 0.96947E-03 Markov E=    -425.9963848     t=   877122.6
Qu     219762 E=     -417.1867398118 steps=  542 RMS= 0.90650E-03 Markov E=    -425.9963848     t=   877124.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219763  did not converge
Qu     219763 E=   555755.0632164049 steps= 7654 RMS= 0.45768E-01 Markov E=    -425.9963848     t=   877158.7
Qu     219764 E=     -418.3543570120 steps=  271 RMS= 0.74216E-03 Markov E=    -425.9963848     t=   877159.4
Qu     219765 E=     -415.8267390048 steps=  455 RMS= 0.87224E-03 Markov E=    -425.9963848     t=   877160.7
Qu     219766 E=     -425.9963875209 steps=  305 RMS= 0.86961E-03 Markov E=    -425.9963848     t=   877161.5
Qu     219767 E=     -415.2190010198 steps=  384 RMS= 0.89637E-03 Markov E=    -425.9963875     t=   877162.6
Qu     219768 E=     -406.5788064008 steps=  483 RMS= 0.84991E-03 Markov E=    -425.9963875     t=   877164.0
Qu     219769 E=     -400.7022079580 steps=  748 RMS= 0.86649E-03 Markov E=    -425.9963875     t=   877166.6
Qu     219770 E=     -410.5328146457 steps=  570 RMS= 0.81025E-03 Markov E=    -425.9963875     t=   877168.4
Qu     219771 E=     -425.9963767959 steps=  256 RMS= 0.97312E-03 Markov E=    -425.9963875     t=   877169.1
WARNING - Quench  219772  did not converge
Qu     219772 E=  1018921.4231698680 steps=10000 RMS= 0.40298     Markov E=    -425.9963768     t=   877214.3
Qu     219773 E=     -404.9130712147 steps=  669 RMS= 0.89520E-03 Markov E=    -425.9963768     t=   877216.6
Qu     219774 E=     -407.4207748875 steps=  760 RMS= 0.88671E-03 Markov E=    -425.9963768     t=   877219.2
Qu     219775 E=     -425.9963876564 steps=  316 RMS= 0.99623E-03 Markov E=    -425.9963768     t=   877220.0
Qu     219776 E=     -421.1421626752 steps=  333 RMS= 0.89545E-03 Markov E=    -425.9963877     t=   877220.9
Qu     219777 E=     -417.2456163604 steps=  426 RMS= 0.91496E-03 Markov E=    -421.1421627     t=   877222.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219778  did not converge
Qu     219778 E=   557940.6063120642 steps= 6149 RMS= 0.10329E-01 Markov E=    -421.1421627     t=   877248.3
Qu     219779 E=     -410.1125575074 steps=  399 RMS= 0.98408E-03 Markov E=    -421.1421627     t=   877249.4
Qu     219780 E=     -418.2287114618 steps=  467 RMS= 0.91147E-03 Markov E=    -421.1421627     t=   877250.8
Qu     219781 E=     -418.2286760152 steps=  355 RMS= 0.97281E-03 Markov E=    -421.1421627     t=   877251.7
Qu     219782 E=     -417.8162328294 steps=  400 RMS= 0.95638E-03 Markov E=    -421.1421627     t=   877252.8
Qu     219783 E=     -418.3427676064 steps=  508 RMS= 0.99078E-03 Markov E=    -421.1421627     t=   877254.4
Qu     219784 E=     -381.4006822871 steps=  725 RMS= 0.81864E-03 Markov E=    -421.1421627     t=   877256.9
Qu     219785 E=     -408.3510665172 steps=  512 RMS= 0.93251E-03 Markov E=    -421.1421627     t=   877258.5
Qu     219786 E=     -419.4189526787 steps=  357 RMS= 0.90048E-03 Markov E=    -421.1421627     t=   877259.4
Qu     219787 E=     -417.2456121388 steps=  347 RMS= 0.94593E-03 Markov E=    -421.1421627     t=   877260.4
Qu     219788 E=     -416.6997692513 steps=  315 RMS= 0.84568E-03 Markov E=    -421.1421627     t=   877261.2
Qu     219789 E=     -384.6378908809 steps=  597 RMS= 0.83637E-03 Markov E=    -421.1421627     t=   877263.0
Qu     219790 E=     -406.3772142058 steps=  502 RMS= 0.88098E-03 Markov E=    -421.1421627     t=   877264.5
Qu     219791 E=     -414.9521689908 steps=  405 RMS= 0.76897E-03 Markov E=    -421.1421627     t=   877265.7
Qu     219792 E=     -421.1421626955 steps=  345 RMS= 0.99058E-03 Markov E=    -421.1421627     t=   877266.5
Qu     219793 E=     -414.0167766599 steps=  485 RMS= 0.98678E-03 Markov E=    -421.1421627     t=   877268.0
Qu     219794 E=     -421.1421569504 steps=  364 RMS= 0.94372E-03 Markov E=    -421.1421627     t=   877269.0
Qu     219795 E=     -414.2413737469 steps=  368 RMS= 0.79852E-03 Markov E=    -421.1421570     t=   877269.9
Qu     219796 E=     -417.3233503198 steps=  353 RMS= 0.79433E-03 Markov E=    -421.1421570     t=   877270.9
Qu     219797 E=     -414.8587868774 steps=  378 RMS= 0.98563E-03 Markov E=    -421.1421570     t=   877271.9
Qu     219798 E=     -414.9521720339 steps=  453 RMS= 0.67058E-03 Markov E=    -421.1421570     t=   877273.2
Qu     219799 E=     -396.4086471977 steps=  607 RMS= 0.96610E-03 Markov E=    -421.1421570     t=   877275.0
Qu     219800 E=     -379.9046396351 steps=  642 RMS= 0.84847E-03 Markov E=    -421.1421570     t=   877277.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     219801 E=     -421.1421650648 steps=  277 RMS= 0.98791E-03 Markov E=    -421.1421570     t=   877277.9
Qu     219802 E=     -421.1421648388 steps=  319 RMS= 0.82761E-03 Markov E=    -421.1421651     t=   877278.7
Qu     219803 E=     -414.9521584040 steps=  375 RMS= 0.74735E-03 Markov E=    -421.1421648     t=   877279.7
Qu     219804 E=     3264.7969317770 steps=  727 RMS= 0.93130E-03 Markov E=    -421.1421648     t=   877282.2
Qu     219805 E=     -402.4388960512 steps=  734 RMS= 0.81261E-03 Markov E=    -421.1421648     t=   877284.8
Qu     219806 E=     -401.0394055549 steps=  597 RMS= 0.68572E-03 Markov E=    -421.1421648     t=   877286.7
Qu     219807 E=     -390.4506984065 steps=  663 RMS= 0.87894E-03 Markov E=    -421.1421648     t=   877288.7
Qu     219808 E=     -406.4524154156 steps=  746 RMS= 0.83298E-03 Markov E=    -421.1421648     t=   877291.3
Qu     219809 E=     -424.8462507660 steps=  313 RMS= 0.97567E-03 Markov E=    -421.1421648     t=   877292.1
Qu     219810 E=     -418.2287082728 steps=  407 RMS= 0.93078E-03 Markov E=    -424.8462508     t=   877293.3
Qu     219811 E=     -424.8462382560 steps=  286 RMS= 0.92412E-03 Markov E=    -424.8462508     t=   877294.0
Qu     219812 E=     -406.3549028886 steps=  469 RMS= 0.73586E-03 Markov E=    -424.8462383     t=   877295.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219813  did not converge
Qu     219813 E=   418445.8828228071 steps= 5221 RMS= 0.54074E-02 Markov E=    -424.8462383     t=   877318.6
Qu     219814 E=     -400.2136215290 steps=  713 RMS= 0.93262E-03 Markov E=    -424.8462383     t=   877321.0
Qu     219815 E=     -415.5485559758 steps=  315 RMS= 0.87922E-03 Markov E=    -424.8462383     t=   877321.8
Qu     219816 E=     -414.9521603119 steps=  378 RMS= 0.72062E-03 Markov E=    -424.8462383     t=   877322.8
Qu     219817 E=     -417.2212364133 steps=  297 RMS= 0.99291E-03 Markov E=    -424.8462383     t=   877323.5
Qu     219818 E=     -418.2290132563 steps=  480 RMS= 0.91698E-03 Markov E=    -424.8462383     t=   877324.9
Qu     219819 E=     -407.2445153487 steps=  295 RMS= 0.82090E-03 Markov E=    -424.8462383     t=   877325.7
Qu     219820 E=     -418.2287109790 steps=  493 RMS= 0.86198E-03 Markov E=    -424.8462383     t=   877327.2
Qu     219821 E=     -405.6773723704 steps=  682 RMS= 0.78199E-03 Markov E=    -424.8462383     t=   877329.5
Qu     219822 E=     -406.2291515778 steps=  459 RMS= 0.79818E-03 Markov E=    -424.8462383     t=   877330.8
Qu     219823 E=     -414.7363640417 steps=  914 RMS= 0.97869E-03 Markov E=    -424.8462383     t=   877334.2
Qu     219824 E=     -401.0394013914 steps=  608 RMS= 0.96933E-03 Markov E=    -424.8462383     t=   877336.1
Qu     219825 E=     -392.9441374820 steps=  764 RMS= 0.90918E-03 Markov E=    -424.8462383     t=   877338.7
Qu     219826 E=     -417.2550174166 steps=  346 RMS= 0.80676E-03 Markov E=    -424.8462383     t=   877339.6
Qu     219827 E=     -424.8462511414 steps=  305 RMS= 0.90876E-03 Markov E=    -424.8462383     t=   877340.4
Qu     219828 E=     -397.6465322163 steps=  596 RMS= 0.91959E-03 Markov E=    -424.8462511     t=   877342.3
Qu     219829 E=     -407.2445273510 steps=  567 RMS= 0.51309E-03 Markov E=    -424.8462511     t=   877344.1
Qu     219830 E=     -413.3813555477 steps=  345 RMS= 0.93494E-03 Markov E=    -424.8462511     t=   877345.0
Qu     219831 E=     -419.3274442378 steps=  490 RMS= 0.67143E-03 Markov E=    -424.8462511     t=   877346.5
Qu     219832 E=     -407.6918100395 steps=  419 RMS= 0.96851E-03 Markov E=    -424.8462511     t=   877347.7
Qu     219833 E=     -424.8462413895 steps=  256 RMS= 0.73629E-03 Markov E=    -424.8462511     t=   877348.4
Qu     219834 E=     -414.0167634780 steps=  436 RMS= 0.88908E-03 Markov E=    -424.8462414     t=   877349.6
Qu     219835 E=     -412.2083427077 steps=  600 RMS= 0.75332E-03 Markov E=    -424.8462414     t=   877351.5
Qu     219836 E=     -407.4335133167 steps=  508 RMS= 0.86745E-03 Markov E=    -424.8462414     t=   877353.1
Qu     219837 E=     -412.9773734224 steps=  414 RMS= 0.81971E-03 Markov E=    -424.8462414     t=   877354.2
Qu     219838 E=     -421.0092483536 steps=  362 RMS= 0.83597E-03 Markov E=    -424.8462414     t=   877355.2
Qu     219839 E=     -399.6630127169 steps=  567 RMS= 0.97158E-03 Markov E=    -424.8462414     t=   877356.9
Qu     219840 E=     -405.1598816297 steps=  840 RMS= 0.79925E-03 Markov E=    -424.8462414     t=   877359.8
Qu     219841 E=     -418.3427648119 steps=  387 RMS= 0.95384E-03 Markov E=    -424.8462414     t=   877360.9
Qu     219842 E=     -418.2286876770 steps=  338 RMS= 0.95024E-03 Markov E=    -424.8462414     t=   877361.7
Qu     219843 E=     -417.1346695889 steps=  358 RMS= 0.97550E-03 Markov E=    -424.8462414     t=   877362.7
Qu     219844 E=     -415.1682693974 steps=  369 RMS= 0.87836E-03 Markov E=    -424.8462414     t=   877363.7
Qu     219845 E=     -424.8462433107 steps=  292 RMS= 0.78982E-03 Markov E=    -424.8462414     t=   877364.4
Qu     219846 E=     -418.2286784339 steps=  330 RMS= 0.94674E-03 Markov E=    -424.8462433     t=   877365.3
Qu     219847 E=     -394.9585343299 steps=  833 RMS= 0.40385E-03 Markov E=    -424.8462433     t=   877368.2
Qu     219848 E=     -417.6414210393 steps=  404 RMS= 0.98655E-03 Markov E=    -424.8462433     t=   877369.3
Qu     219849 E=     -409.0097500723 steps=  412 RMS= 0.86755E-03 Markov E=    -424.8462433     t=   877370.5
Qu     219850 E=     -421.1145301474 steps=  299 RMS= 0.97074E-03 Markov E=    -424.8462433     t=   877371.2
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     219851 E=     -424.8462447040 steps=  299 RMS= 0.94424E-03 Markov E=    -424.8462433     t=   877372.0
Qu     219852 E=     -416.4685807927 steps=  477 RMS= 0.90189E-03 Markov E=    -424.8462447     t=   877373.4
Qu     219853 E=     -406.1308599448 steps=  709 RMS= 0.61740E-03 Markov E=    -424.8462447     t=   877375.7
Qu     219854 E=     -414.0167675322 steps=  365 RMS= 0.99290E-03 Markov E=    -424.8462447     t=   877376.7
Qu     219855 E=     -411.0357984950 steps=  531 RMS= 0.93175E-03 Markov E=    -424.8462447     t=   877378.3
Qu     219856 E=     -401.7121909148 steps=  577 RMS= 0.71054E-03 Markov E=    -424.8462447     t=   877380.2
Qu     219857 E=     -421.1145258302 steps=  305 RMS= 0.82421E-03 Markov E=    -424.8462447     t=   877380.9
Qu     219858 E=     -410.3704965061 steps=  374 RMS= 0.85547E-03 Markov E=    -424.8462447     t=   877381.9
Qu     219859 E=     -412.9773703747 steps=  802 RMS= 0.94909E-03 Markov E=    -424.8462447     t=   877384.8
Qu     219860 E=     -415.5075769594 steps=  442 RMS= 0.71460E-03 Markov E=    -424.8462447     t=   877386.0
Qu     219861 E=     -401.8371760038 steps=  563 RMS= 0.80885E-03 Markov E=    -424.8462447     t=   877387.7
Qu     219862 E=     -421.1421517678 steps=  322 RMS= 0.96452E-03 Markov E=    -424.8462447     t=   877388.6
Qu     219863 E=     -424.8462538117 steps=  286 RMS= 0.80645E-03 Markov E=    -424.8462447     t=   877389.3
Qu     219864 E=     -424.8462561687 steps=  304 RMS= 0.78225E-03 Markov E=    -424.8462538     t=   877390.0
Qu     219865 E=     -414.8786781793 steps=  403 RMS= 0.95354E-03 Markov E=    -424.8462562     t=   877391.1
Qu     219866 E=     -407.5009084345 steps=  610 RMS= 0.95873E-03 Markov E=    -424.8462562     t=   877393.1
Qu     219867 E=     -424.8462484918 steps=  288 RMS= 0.79467E-03 Markov E=    -424.8462562     t=   877393.9
Qu     219868 E=     -414.5325205518 steps=  348 RMS= 0.92380E-03 Markov E=    -424.8462485     t=   877394.8
Qu     219869 E=     -424.8462352370 steps=  303 RMS= 0.94185E-03 Markov E=    -424.8462485     t=   877395.5
Qu     219870 E=     -414.0167674569 steps=  372 RMS= 0.96511E-03 Markov E=    -424.8462352     t=   877396.5
Qu     219871 E=     -415.4147105932 steps=  452 RMS= 0.96574E-03 Markov E=    -424.8462352     t=   877397.8
Qu     219872 E=     -414.8786792592 steps=  337 RMS= 0.96347E-03 Markov E=    -424.8462352     t=   877398.7
Qu     219873 E=     -407.2445015776 steps=  345 RMS= 0.86438E-03 Markov E=    -424.8462352     t=   877399.6
Qu     219874 E=     -414.0167464208 steps=  400 RMS= 0.98881E-03 Markov E=    -424.8462352     t=   877400.7
Qu     219875 E=     -418.2287074553 steps=  433 RMS= 0.88093E-03 Markov E=    -424.8462352     t=   877402.0
Qu     219876 E=     -424.8462493808 steps=  263 RMS= 0.80847E-03 Markov E=    -424.8462352     t=   877402.6
Qu     219877 E=     -418.3427619031 steps=  382 RMS= 0.88529E-03 Markov E=    -424.8462494     t=   877403.6
Qu     219878 E=     -424.8462359940 steps=  261 RMS= 0.83414E-03 Markov E=    -424.8462494     t=   877404.3
Qu     219879 E=     -414.0167721167 steps=  403 RMS= 0.96608E-03 Markov E=    -424.8462360     t=   877405.4
Qu     219880 E=     -407.2445108646 steps=  639 RMS= 0.99837E-03 Markov E=    -424.8462360     t=   877407.5
Qu     219881 E=     -423.3581097934 steps=  270 RMS= 0.91045E-03 Markov E=    -424.8462360     t=   877408.2
Qu     219882 E=     -413.0034322346 steps=  351 RMS= 0.84900E-03 Markov E=    -424.8462360     t=   877409.1
Qu     219883 E=     -424.8462528682 steps=  312 RMS= 0.98585E-03 Markov E=    -424.8462360     t=   877409.9
Qu     219884 E=     -414.0167874056 steps=  444 RMS= 0.95662E-03 Markov E=    -424.8462529     t=   877411.2
Qu     219885 E=     -407.2444969816 steps=  356 RMS= 0.92159E-03 Markov E=    -424.8462529     t=   877412.1
Qu     219886 E=     -424.8462507997 steps=  316 RMS= 0.89170E-03 Markov E=    -424.8462529     t=   877412.9
Qu     219887 E=     -383.6439939969 steps=  573 RMS= 0.89166E-03 Markov E=    -424.8462508     t=   877414.7
Qu     219888 E=     -418.2287112472 steps=  388 RMS= 0.90802E-03 Markov E=    -424.8462508     t=   877415.8
Qu     219889 E=     -424.8462494111 steps=  255 RMS= 0.85002E-03 Markov E=    -424.8462508     t=   877416.4
Qu     219890 E=     -392.5209935404 steps=  517 RMS= 0.93107E-03 Markov E=    -424.8462494     t=   877417.9
Qu     219891 E=     -421.1421640286 steps=  393 RMS= 0.87618E-03 Markov E=    -424.8462494     t=   877419.0
Qu     219892 E=     -402.5004002440 steps=  482 RMS= 0.96561E-03 Markov E=    -424.8462494     t=   877420.4
Qu     219893 E=     -424.8462196555 steps=  297 RMS= 0.99223E-03 Markov E=    -424.8462494     t=   877421.1
Qu     219894 E=     -422.8580233218 steps=  311 RMS= 0.95601E-03 Markov E=    -424.8462197     t=   877421.9
Qu     219895 E=     -417.0745296841 steps=  381 RMS= 0.99620E-03 Markov E=    -422.8580233     t=   877423.0
Qu     219896 E=     -417.0745260430 steps=  403 RMS= 0.95498E-03 Markov E=    -422.8580233     t=   877424.1
Qu     219897 E=     -385.4768505111 steps=  620 RMS= 0.81931E-03 Markov E=    -422.8580233     t=   877426.1
Qu     219898 E=     -415.3357350041 steps=  647 RMS= 0.96558E-03 Markov E=    -422.8580233     t=   877428.3
Qu     219899 E=     -399.6865573533 steps=  360 RMS= 0.92984E-03 Markov E=    -422.8580233     t=   877429.3
Qu     219900 E=     -420.3926807903 steps=  358 RMS= 0.79320E-03 Markov E=    -422.8580233     t=   877430.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     219901 E=     -416.9011358513 steps=  403 RMS= 0.99653E-03 Markov E=    -422.8580233     t=   877431.4
Qu     219902 E=     -422.8580084194 steps=  294 RMS= 0.99680E-03 Markov E=    -422.8580233     t=   877432.1
Qu     219903 E=     -413.7458065135 steps=  388 RMS= 0.89730E-03 Markov E=    -422.8580084     t=   877433.2
Qu     219904 E=     -411.4528226109 steps=  438 RMS= 0.78071E-03 Markov E=    -422.8580084     t=   877434.4
Qu     219905 E=     -417.8162397437 steps=  650 RMS= 0.80618E-03 Markov E=    -422.8580084     t=   877436.6
Qu     219906 E=     -422.8580270638 steps=  278 RMS= 0.88958E-03 Markov E=    -422.8580084     t=   877437.3
Qu     219907 E=     -415.9081035839 steps=  313 RMS= 0.90932E-03 Markov E=    -422.8580271     t=   877438.1
Qu     219908 E=     -415.7212015744 steps=  459 RMS= 0.69699E-03 Markov E=    -422.8580271     t=   877439.4
Qu     219909 E=     -399.9841522488 steps=  649 RMS= 0.75031E-03 Markov E=    -422.8580271     t=   877441.6
Qu     219910 E=     -413.7695114700 steps=  387 RMS= 0.87966E-03 Markov E=    -422.8580271     t=   877442.6
Qu     219911 E=     -411.9403248891 steps=  486 RMS= 0.95642E-03 Markov E=    -422.8580271     t=   877444.1
Qu     219912 E=     -399.1301395510 steps=  733 RMS= 0.99365E-03 Markov E=    -422.8580271     t=   877446.6
Qu     219913 E=     -416.2361326325 steps=  381 RMS= 0.99021E-03 Markov E=    -422.8580271     t=   877447.6
Qu     219914 E=     -415.1899788739 steps=  355 RMS= 0.84704E-03 Markov E=    -422.8580271     t=   877448.6
Qu     219915 E=     -413.7458180291 steps=  412 RMS= 0.92132E-03 Markov E=    -422.8580271     t=   877449.7
Qu     219916 E=     -414.7545217581 steps=  546 RMS= 0.77306E-03 Markov E=    -422.8580271     t=   877451.5
Qu     219917 E=     -414.3023901181 steps=  316 RMS= 0.85503E-03 Markov E=    -422.8580271     t=   877452.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219918  did not converge
Qu     219918 E=   418447.1365585552 steps= 5298 RMS= 0.34395E-02 Markov E=    -422.8580271     t=   877475.9
Qu     219919 E=     -413.1484760690 steps=  936 RMS= 0.91613E-03 Markov E=    -422.8580271     t=   877479.3
Qu     219920 E=     -411.9403301488 steps=  809 RMS= 0.77301E-03 Markov E=    -422.8580271     t=   877482.2
Qu     219921 E=     -416.9011211850 steps=  321 RMS= 0.98881E-03 Markov E=    -422.8580271     t=   877483.0
Qu     219922 E=     -413.6114280722 steps=  347 RMS= 0.82080E-03 Markov E=    -422.8580271     t=   877483.9
Qu     219923 E=     -422.9655265345 steps=  282 RMS= 0.99289E-03 Markov E=    -422.8580271     t=   877484.6
Qu     219924 E=     -422.9655182747 steps=  333 RMS= 0.86873E-03 Markov E=    -422.9655265     t=   877485.5
Qu     219925 E=     -422.9655446215 steps=  403 RMS= 0.98932E-03 Markov E=    -422.9655183     t=   877486.6
Qu     219926 E=     -409.9793211687 steps=  717 RMS= 0.78315E-03 Markov E=    -422.9655446     t=   877489.1
Qu     219927 E=     -422.9655474445 steps=  345 RMS= 0.91316E-03 Markov E=    -422.9655446     t=   877490.0
Qu     219928 E=     -418.5989504832 steps=  330 RMS= 0.71346E-03 Markov E=    -422.9655474     t=   877490.9
Qu     219929 E=     -417.2455828265 steps=  389 RMS= 0.96291E-03 Markov E=    -422.9655474     t=   877491.9
Qu     219930 E=     -413.6205571823 steps=  376 RMS= 0.95402E-03 Markov E=    -422.9655474     t=   877492.9
Qu     219931 E=     -416.7905621348 steps=  349 RMS= 0.91083E-03 Markov E=    -422.9655474     t=   877493.9
Qu     219932 E=     -422.9655168202 steps=  293 RMS= 0.95996E-03 Markov E=    -422.9655474     t=   877494.6
WARNING - Quench  219933  did not converge
Qu     219933 E=  1018921.5666724160 steps=10000 RMS=  1.7964     Markov E=    -422.9655168     t=   877538.9
Qu     219934 E=     -414.9523503971 steps=  358 RMS= 0.84388E-03 Markov E=    -422.9655168     t=   877539.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219935  did not converge
Qu     219935 E=   431480.3195643193 steps= 5951 RMS= 0.58789E-02 Markov E=    -422.9655168     t=   877566.9
Qu     219936 E=     -408.5806875255 steps=  419 RMS= 0.71623E-03 Markov E=    -422.9655168     t=   877568.1
Qu     219937 E=     -416.6814972401 steps=  306 RMS= 0.94030E-03 Markov E=    -422.9655168     t=   877568.9
Qu     219938 E=     -414.5908974491 steps=  800 RMS= 0.99349E-03 Markov E=    -422.9655168     t=   877571.7
Qu     219939 E=     -414.7029298920 steps=  387 RMS= 0.88670E-03 Markov E=    -422.9655168     t=   877572.8
Qu     219940 E=     -415.9336501920 steps=  353 RMS= 0.76347E-03 Markov E=    -422.9655168     t=   877573.7
Qu     219941 E=     -409.9793156125 steps=  501 RMS= 0.98034E-03 Markov E=    -422.9655168     t=   877575.2
Qu     219942 E=     -415.9336523332 steps=  422 RMS= 0.95689E-03 Markov E=    -422.9655168     t=   877576.4
Qu     219943 E=     -422.9655300064 steps=  288 RMS= 0.91799E-03 Markov E=    -422.9655168     t=   877577.2
Qu     219944 E=     -417.2212255856 steps=  354 RMS= 0.72589E-03 Markov E=    -422.9655300     t=   877578.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219945  did not converge
Qu     219945 E=   431488.7338439475 steps= 6231 RMS= 0.20716E-02 Markov E=    -422.9655300     t=   877606.1
Qu     219946 E=     -415.6046613486 steps=  338 RMS= 0.95208E-03 Markov E=    -422.9655300     t=   877607.0
Qu     219947 E=     -406.8118937815 steps=  317 RMS= 0.90440E-03 Markov E=    -422.9655300     t=   877607.8
Qu     219948 E=     -413.7548911386 steps=  486 RMS= 0.97492E-03 Markov E=    -422.9655300     t=   877609.2
Qu     219949 E=     -422.9655314352 steps=  263 RMS= 0.94581E-03 Markov E=    -422.9655300     t=   877609.8
Qu     219950 E=     -400.1186084085 steps=  627 RMS= 0.91326E-03 Markov E=    -422.9655314     t=   877611.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     219951 E=     -415.0005071025 steps=  625 RMS= 0.99564E-03 Markov E=    -422.9655314     t=   877614.0
Qu     219952 E=     -395.9550705408 steps=  366 RMS= 0.94936E-03 Markov E=    -422.9655314     t=   877614.9
Qu     219953 E=     -406.1210470928 steps=  631 RMS= 0.95450E-03 Markov E=    -422.9655314     t=   877617.1
Qu     219954 E=     -416.7905820917 steps=  375 RMS= 0.95133E-03 Markov E=    -422.9655314     t=   877618.1
Qu     219955 E=     -415.0224768860 steps=  388 RMS= 0.95347E-03 Markov E=    -422.9655314     t=   877619.1
WARNING - Quench  219956  did not converge
Qu     219956 E=   971790.4204972264 steps=10000 RMS= 0.88152E-01 Markov E=    -422.9655314     t=   877664.2
Qu     219957 E=     -422.9655481757 steps=  340 RMS= 0.99232E-03 Markov E=    -422.9655314     t=   877665.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219958  did not converge
Qu     219958 E=   431487.7290955508 steps= 4724 RMS= 0.25265E-02 Markov E=    -422.9655482     t=   877686.6
Qu     219959 E=     -415.9611388426 steps=  460 RMS= 0.94891E-03 Markov E=    -422.9655482     t=   877688.0
Qu     219960 E=     -406.3449494661 steps=  836 RMS= 0.82345E-03 Markov E=    -422.9655482     t=   877690.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219961  did not converge
Qu     219961 E=   431480.3196532360 steps= 3387 RMS= 0.10776E-01 Markov E=    -422.9655482     t=   877706.2
Qu     219962 E=     -415.9336432458 steps=  412 RMS= 0.99864E-03 Markov E=    -422.9655482     t=   877707.3
Qu     219963 E=     -422.9655444596 steps=  302 RMS= 0.88805E-03 Markov E=    -422.9655482     t=   877708.1
Qu     219964 E=     -417.4881816889 steps=  333 RMS= 0.98745E-03 Markov E=    -422.9655445     t=   877708.9
Qu     219965 E=     -415.1899910921 steps=  388 RMS= 0.78021E-03 Markov E=    -422.9655445     t=   877710.0
Qu     219966 E=     -415.9336563805 steps=  348 RMS= 0.93171E-03 Markov E=    -422.9655445     t=   877710.9
Qu     219967 E=     -422.9655367730 steps=  301 RMS= 0.91984E-03 Markov E=    -422.9655445     t=   877711.7
Qu     219968 E=     -413.4208544137 steps=  677 RMS= 0.74607E-03 Markov E=    -422.9655368     t=   877714.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219969  did not converge
Qu     219969 E=  1025846.7347725140 steps= 8913 RMS= 0.10988E-01 Markov E=    -422.9655368     t=   877755.2
Qu     219970 E=     -422.9655276100 steps=  279 RMS= 0.99062E-03 Markov E=    -422.9655368     t=   877755.9
Qu     219971 E=     -420.5573821905 steps=  296 RMS= 0.97501E-03 Markov E=    -422.9655276     t=   877756.6
Qu     219972 E=     -422.9655289508 steps=  304 RMS= 0.94902E-03 Markov E=    -422.9655276     t=   877757.4
Qu     219973 E=     -416.7905390146 steps=  387 RMS= 0.90364E-03 Markov E=    -422.9655290     t=   877758.5
Qu     219974 E=     -392.1348715259 steps=  763 RMS= 0.92361E-03 Markov E=    -422.9655290     t=   877761.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  219975  did not converge
Qu     219975 E=   431480.3195439370 steps= 4470 RMS= 0.35275E-02 Markov E=    -422.9655290     t=   877781.1
Qu     219976 E=     -416.7905686003 steps=  339 RMS= 0.92975E-03 Markov E=    -422.9655290     t=   877782.0
Qu     219977 E=     -409.9793119825 steps=  466 RMS= 0.91257E-03 Markov E=    -422.9655290     t=   877783.4
Qu     219978 E=     -400.9625560737 steps=  740 RMS= 0.55187E-03 Markov E=    -422.9655290     t=   877785.8
Qu     219979 E=     -409.4027803926 steps=  503 RMS= 0.51598E-03 Markov E=    -422.9655290     t=   877787.3
Qu     219980 E=     -422.9655423642 steps=  336 RMS= 0.96788E-03 Markov E=    -422.9655290     t=   877788.2
Qu     219981 E=     -409.7241984621 steps=  469 RMS= 0.84969E-03 Markov E=    -422.9655424     t=   877789.6
Qu     219982 E=     -410.4629815608 steps=  347 RMS= 0.84460E-03 Markov E=    -422.9655424     t=   877790.5
Qu     219983 E=     -406.1210515209 steps=  708 RMS= 0.91700E-03 Markov E=    -422.9655424     t=   877793.0
Qu     219984 E=     -415.5485781918 steps=  444 RMS= 0.96061E-03 Markov E=    -422.9655424     t=   877794.2
Qu     219985 E=     -417.2456326215 steps=  465 RMS= 0.93087E-03 Markov E=    -422.9655424     t=   877795.6
Qu     219986 E=     -415.5485552152 steps=  441 RMS= 0.95510E-03 Markov E=    -422.9655424     t=   877796.9
Qu     219987 E=     -417.0745153905 steps=  334 RMS= 0.95657E-03 Markov E=    -422.9655424     t=   877797.8
WARNING - Quench  219988  did not converge
Qu     219988 E=   971792.5026352677 steps=10000 RMS=  9.5251     Markov E=    -422.9655424     t=   877843.0
Qu     219989 E=     -415.5485790015 steps=  463 RMS= 0.86250E-03 Markov E=    -422.9655424     t=   877844.3
Qu     219990 E=     -411.0617559951 steps=  351 RMS= 0.69223E-03 Markov E=    -422.9655424     t=   877845.3
Qu     219991 E=     -416.7905872350 steps=  373 RMS= 0.98286E-03 Markov E=    -422.9655424     t=   877846.3
Qu     219992 E=     -417.2456225384 steps=  449 RMS= 0.94193E-03 Markov E=    -422.9655424     t=   877847.6
Qu     219993 E=     -422.9655466257 steps=  263 RMS= 0.97555E-03 Markov E=    -422.9655424     t=   877848.2
Qu     219994 E=     -422.9655345186 steps=  308 RMS= 0.87806E-03 Markov E=    -422.9655466     t=   877849.0
Qu     219995 E=     -409.4698050304 steps=  296 RMS= 0.86057E-03 Markov E=    -422.9655345     t=   877849.8
Qu     219996 E=     -413.7108120497 steps=  368 RMS= 0.93702E-03 Markov E=    -422.9655345     t=   877850.8
Qu     219997 E=     -388.4035495103 steps=  776 RMS= 0.84027E-03 Markov E=    -422.9655345     t=   877853.5
Qu     219998 E=     -422.9655392062 steps=  306 RMS= 0.97437E-03 Markov E=    -422.9655345     t=   877854.2
Qu     219999 E=     -391.2048778943 steps=  588 RMS= 0.92046E-03 Markov E=    -422.9655392     t=   877856.2
Qu     220000 E=     -416.7905800280 steps=  338 RMS= 0.90063E-03 Markov E=    -422.9655392     t=   877857.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     220001 E=     -422.9655475040 steps=  303 RMS= 0.88021E-03 Markov E=    -422.9655392     t=   877857.8
Qu     220002 E=     -409.3994154629 steps=  706 RMS= 0.95634E-03 Markov E=    -422.9655475     t=   877860.3
Qu     220003 E=     -408.2915749828 steps=  785 RMS= 0.98560E-03 Markov E=    -422.9655475     t=   877863.0
Qu     220004 E=     -418.8512849070 steps=  337 RMS= 0.78155E-03 Markov E=    -422.9655475     t=   877863.9
Qu     220005 E=     -417.2456006251 steps=  413 RMS= 0.90583E-03 Markov E=    -422.9655475     t=   877865.0
Qu     220006 E=     -422.9655437273 steps=  314 RMS= 0.73669E-03 Markov E=    -422.9655475     t=   877865.8
Qu     220007 E=     -420.3926817712 steps=  449 RMS= 0.78154E-03 Markov E=    -422.9655437     t=   877867.1
Qu     220008 E=     -422.9655126343 steps=  271 RMS= 0.80882E-03 Markov E=    -422.9655437     t=   877867.8
Qu     220009 E=     -411.8134502289 steps=  462 RMS= 0.96276E-03 Markov E=    -422.9655126     t=   877869.1
Qu     220010 E=     -396.1514297197 steps=  808 RMS= 0.90075E-03 Markov E=    -422.9655126     t=   877871.9
Qu     220011 E=     -416.6997899833 steps=  387 RMS= 0.76089E-03 Markov E=    -422.9655126     t=   877873.0
Qu     220012 E=     -415.9336525226 steps=  402 RMS= 0.98643E-03 Markov E=    -422.9655126     t=   877874.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220013  did not converge
Qu     220013 E=   555747.1526392936 steps= 7287 RMS= 0.77549E-02 Markov E=    -422.9655126     t=   877906.4
Qu     220014 E=     -396.6094127378 steps=  556 RMS= 0.93085E-03 Markov E=    -422.9655126     t=   877908.1
Qu     220015 E=     -411.0617328007 steps=  352 RMS= 0.97308E-03 Markov E=    -422.9655126     t=   877909.0
Qu     220016 E=     -417.6679798929 steps=  313 RMS= 0.96714E-03 Markov E=    -422.9655126     t=   877909.8
Qu     220017 E=     -411.8134532119 steps=  719 RMS= 0.88399E-03 Markov E=    -422.9655126     t=   877912.3
Qu     220018 E=     -414.5312110339 steps=  424 RMS= 0.90187E-03 Markov E=    -422.9655126     t=   877913.5
Qu     220019 E=     -417.0745238514 steps=  460 RMS= 0.93899E-03 Markov E=    -422.9655126     t=   877914.8
Qu     220020 E=     -423.3581405228 steps=  350 RMS= 0.92620E-03 Markov E=    -422.9655126     t=   877915.8
Qu     220021 E=     -423.3581237033 steps=  302 RMS= 0.88063E-03 Markov E=    -423.3581405     t=   877916.5
Qu     220022 E=     -423.3581506691 steps=  291 RMS= 0.77452E-03 Markov E=    -423.3581237     t=   877917.2
Qu     220023 E=     -423.3581325401 steps=  291 RMS= 0.98811E-03 Markov E=    -423.3581507     t=   877918.0
Qu     220024 E=     -423.3581636996 steps=  319 RMS= 0.84130E-03 Markov E=    -423.3581325     t=   877918.8
Qu     220025 E=     -418.7822961630 steps=  336 RMS= 0.97054E-03 Markov E=    -423.3581637     t=   877919.7
Qu     220026 E=     -418.7823112950 steps=  340 RMS= 0.95932E-03 Markov E=    -418.7822962     t=   877920.5
Qu     220027 E=     -418.7823061542 steps=  443 RMS= 0.97220E-03 Markov E=    -418.7823113     t=   877921.8
Qu     220028 E=     -418.7822975866 steps=  412 RMS= 0.90423E-03 Markov E=    -418.7823062     t=   877923.0
Qu     220029 E=     -421.4454523636 steps=  314 RMS= 0.95919E-03 Markov E=    -418.7822976     t=   877923.8
Qu     220030 E=     -416.7784462155 steps=  557 RMS= 0.84709E-03 Markov E=    -421.4454524     t=   877925.6
Qu     220031 E=     -417.3532432682 steps=  343 RMS= 0.97829E-03 Markov E=    -421.4454524     t=   877926.5
Qu     220032 E=     -418.7822932791 steps=  339 RMS= 0.94946E-03 Markov E=    -421.4454524     t=   877927.3
Qu     220033 E=     -418.7822901842 steps=  293 RMS= 0.96672E-03 Markov E=    -421.4454524     t=   877928.1
Qu     220034 E=     -413.6971805250 steps=  453 RMS= 0.87505E-03 Markov E=    -421.4454524     t=   877929.4
Qu     220035 E=     -416.7784360829 steps=  361 RMS= 0.77228E-03 Markov E=    -421.4454524     t=   877930.4
Qu     220036 E=     -421.4454588395 steps=  335 RMS= 0.94256E-03 Markov E=    -421.4454524     t=   877931.3
Qu     220037 E=     -397.3469293234 steps=  606 RMS= 0.84760E-03 Markov E=    -421.4454588     t=   877933.2
Qu     220038 E=     -416.7557069672 steps=  442 RMS= 0.92134E-03 Markov E=    -421.4454588     t=   877934.5
Qu     220039 E=     -412.9476796735 steps=  368 RMS= 0.85528E-03 Markov E=    -421.4454588     t=   877935.5
Qu     220040 E=     -421.4454517326 steps=  317 RMS= 0.98546E-03 Markov E=    -421.4454588     t=   877936.3
Qu     220041 E=     -421.4454682268 steps=  326 RMS= 0.93190E-03 Markov E=    -421.4454517     t=   877937.1
Qu     220042 E=     -418.4454338775 steps=  424 RMS= 0.77146E-03 Markov E=    -421.4454682     t=   877938.3
Qu     220043 E=     -402.9059355868 steps=  525 RMS= 0.99622E-03 Markov E=    -421.4454682     t=   877939.9
Qu     220044 E=     -416.6907493582 steps=  355 RMS= 0.99924E-03 Markov E=    -421.4454682     t=   877940.8
Qu     220045 E=     -418.7822896213 steps=  291 RMS= 0.87645E-03 Markov E=    -421.4454682     t=   877941.6
Qu     220046 E=     -416.2692924301 steps=  392 RMS= 0.94224E-03 Markov E=    -421.4454682     t=   877942.6
Qu     220047 E=     -418.7822962186 steps=  330 RMS= 0.80388E-03 Markov E=    -421.4454682     t=   877943.5
Qu     220048 E=     -423.3613770263 steps=  311 RMS= 0.72483E-03 Markov E=    -421.4454682     t=   877944.3
Qu     220049 E=     -424.4983347245 steps=  335 RMS= 0.92322E-03 Markov E=    -423.3613770     t=   877945.2
Qu     220050 E=     -424.4983213242 steps=  204 RMS= 0.83737E-03 Markov E=    -424.4983347     t=   877945.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     220051 E=     -424.4983414888 steps=  291 RMS= 0.95174E-03 Markov E=    -424.4983213     t=   877946.3
Qu     220052 E=     -417.7724290442 steps=  389 RMS= 0.95749E-03 Markov E=    -424.4983415     t=   877947.4
Qu     220053 E=     -417.7724238397 steps=  339 RMS= 0.96118E-03 Markov E=    -424.4983415     t=   877948.3
Qu     220054 E=     -411.2511719596 steps=  465 RMS= 0.99087E-03 Markov E=    -424.4983415     t=   877949.6
Qu     220055 E=     -424.4983409248 steps=  375 RMS= 0.93171E-03 Markov E=    -424.4983415     t=   877950.7
Qu     220056 E=     -424.4983439160 steps=  390 RMS= 0.95197E-03 Markov E=    -424.4983409     t=   877951.7
Qu     220057 E=     -390.0753705625 steps=  717 RMS= 0.91019E-03 Markov E=    -424.4983439     t=   877954.1
Qu     220058 E=     -402.2565062470 steps=  623 RMS= 0.98894E-03 Markov E=    -424.4983439     t=   877956.2
Qu     220059 E=     -419.0466649089 steps=  383 RMS= 0.86591E-03 Markov E=    -424.4983439     t=   877957.2
Qu     220060 E=     -421.7239722287 steps=  355 RMS= 0.83299E-03 Markov E=    -424.4983439     t=   877958.1
Qu     220061 E=     -419.0466574253 steps=  377 RMS= 0.99569E-03 Markov E=    -424.4983439     t=   877959.2
Qu     220062 E=     -424.4896529344 steps=  332 RMS= 0.81335E-03 Markov E=    -424.4983439     t=   877960.0
Qu     220063 E=     -417.7156338817 steps=  339 RMS= 0.95948E-03 Markov E=    -424.4896529     t=   877960.9
Qu     220064 E=     -415.8267498968 steps=  454 RMS= 0.97700E-03 Markov E=    -424.4896529     t=   877962.2
Qu     220065 E=     -409.7331214461 steps=  481 RMS= 0.90614E-03 Markov E=    -424.4896529     t=   877963.7
Qu     220066 E=     -419.5602127927 steps=  339 RMS= 0.88830E-03 Markov E=    -424.4896529     t=   877964.5
Qu     220067 E=     -407.2195258586 steps=  961 RMS= 0.99151E-03 Markov E=    -424.4896529     t=   877968.1
Qu     220068 E=     -424.4896372801 steps=  246 RMS= 0.86294E-03 Markov E=    -424.4896529     t=   877968.7
Qu     220069 E=     -411.0819608947 steps=  394 RMS= 0.96858E-03 Markov E=    -424.4896373     t=   877969.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220070  did not converge
Qu     220070 E=   556632.0627765515 steps=  169 RMS=  204.03     Markov E=    -424.4896373     t=   877970.8
TRP   2 in SEG  1 has failed the amide bond check with angle****** IICD=     6
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     220071 E=     -408.7447957829 steps=  585 RMS= 0.96768E-03 Markov E=    -424.4896373     t=   877972.6
Qu     220072 E=     -417.8905206115 steps=  331 RMS= 0.72474E-03 Markov E=    -424.4896373     t=   877973.5
Qu     220073 E=     -419.7728949414 steps=  317 RMS= 0.91409E-03 Markov E=    -424.4896373     t=   877974.3
Qu     220074 E=     -418.5782641307 steps=  337 RMS= 0.92568E-03 Markov E=    -424.4896373     t=   877975.2
Qu     220075 E=     -424.4896425898 steps=  247 RMS= 0.75143E-03 Markov E=    -424.4896373     t=   877975.8
Qu     220076 E=     -424.4896466067 steps=  293 RMS= 0.97032E-03 Markov E=    -424.4896426     t=   877976.5
Qu     220077 E=     -413.4809821845 steps=  370 RMS= 0.93677E-03 Markov E=    -424.4896466     t=   877977.5
Qu     220078 E=     -415.0072062201 steps=  337 RMS= 0.84219E-03 Markov E=    -424.4896466     t=   877978.3
Qu     220079 E=     -424.4896383066 steps=  285 RMS= 0.89982E-03 Markov E=    -424.4896466     t=   877979.0
Qu     220080 E=     -416.6820959320 steps=  369 RMS= 0.83952E-03 Markov E=    -424.4896383     t=   877980.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220081  did not converge
Qu     220081 E=   414813.3105634514 steps= 7482 RMS= 0.35758E-02 Markov E=    -424.4896383     t=   878013.0
Qu     220082 E=     -417.3101558568 steps=  471 RMS= 0.92325E-03 Markov E=    -424.4896383     t=   878014.4
Qu     220083 E=     -424.4896475214 steps=  320 RMS= 0.92379E-03 Markov E=    -424.4896383     t=   878015.2
Qu     220084 E=     -418.4955700197 steps=  349 RMS= 0.98076E-03 Markov E=    -424.4896475     t=   878016.1
Qu     220085 E=     -387.1796896219 steps=  799 RMS= 0.97257E-03 Markov E=    -418.4955700     t=   878018.9
Qu     220086 E=     -396.8691260751 steps=  495 RMS= 0.90175E-03 Markov E=    -418.4955700     t=   878020.4
Qu     220087 E=     -416.9931587423 steps=  361 RMS= 0.91760E-03 Markov E=    -418.4955700     t=   878021.3
Qu     220088 E=     -419.0466493765 steps=  349 RMS= 0.80927E-03 Markov E=    -418.4955700     t=   878022.3
Qu     220089 E=     -418.8555174261 steps=  409 RMS= 0.72114E-03 Markov E=    -419.0466494     t=   878023.4
Qu     220090 E=     -395.8309649668 steps=  494 RMS= 0.97441E-03 Markov E=    -419.0466494     t=   878024.9
Qu     220091 E=     -411.2928149346 steps=  865 RMS= 0.85388E-03 Markov E=    -419.0466494     t=   878027.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220092  did not converge
Qu     220092 E=   403025.7023184561 steps= 8706 RMS= 0.67756E-02 Markov E=    -419.0466494     t=   878067.5
Qu     220093 E=     -415.9637981640 steps=  478 RMS= 0.95690E-03 Markov E=    -419.0466494     t=   878069.0
Qu     220094 E=     -416.9931324614 steps=  279 RMS= 0.92347E-03 Markov E=    -419.0466494     t=   878069.6
Qu     220095 E=     -416.9931326489 steps=  327 RMS= 0.98371E-03 Markov E=    -419.0466494     t=   878070.5
Qu     220096 E=     -424.4896521260 steps=  478 RMS= 0.92024E-03 Markov E=    -419.0466494     t=   878071.9
Qu     220097 E=     -409.8900176400 steps=  426 RMS= 0.76711E-03 Markov E=    -424.4896521     t=   878073.1
Qu     220098 E=     -419.4948853124 steps=  333 RMS= 0.93824E-03 Markov E=    -424.4896521     t=   878074.0
Qu     220099 E=     -417.7156501509 steps=  335 RMS= 0.90618E-03 Markov E=    -424.4896521     t=   878074.8
Qu     220100 E=     -403.6834759130 steps=  719 RMS= 0.67667E-03 Markov E=    -424.4896521     t=   878077.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     220101 E=     -415.7388057361 steps=  334 RMS= 0.96209E-03 Markov E=    -424.4896521     t=   878078.2
Qu     220102 E=     -418.6610158680 steps=  346 RMS= 0.85479E-03 Markov E=    -424.4896521     t=   878079.1
Qu     220103 E=     -415.2149344397 steps=  276 RMS= 0.94005E-03 Markov E=    -424.4896521     t=   878079.8
Qu     220104 E=     -417.7634125110 steps=  366 RMS= 0.81090E-03 Markov E=    -424.4896521     t=   878080.8
Qu     220105 E=     -417.8905330459 steps=  320 RMS= 0.84581E-03 Markov E=    -424.4896521     t=   878081.6
Qu     220106 E=     -408.5780710380 steps=  628 RMS= 0.94550E-03 Markov E=    -424.4896521     t=   878083.7
Qu     220107 E=     -419.5602084204 steps=  370 RMS= 0.89820E-03 Markov E=    -424.4896521     t=   878084.7
Qu     220108 E=     -417.7156382850 steps=  358 RMS= 0.94211E-03 Markov E=    -424.4896521     t=   878085.6
Qu     220109 E=     -419.5602203380 steps=  325 RMS= 0.93512E-03 Markov E=    -424.4896521     t=   878086.5
Qu     220110 E=     -418.2275261643 steps=  400 RMS= 0.88950E-03 Markov E=    -424.4896521     t=   878087.6
Qu     220111 E=     -424.4896471278 steps=  256 RMS= 0.98631E-03 Markov E=    -424.4896521     t=   878088.2
Qu     220112 E=     -424.4896277392 steps=  280 RMS= 0.88324E-03 Markov E=    -424.4896471     t=   878088.9
Qu     220113 E=     -424.4896442799 steps=  280 RMS= 0.92846E-03 Markov E=    -424.4896277     t=   878089.7
WARNING - Quench  220114  did not converge
Qu     220114 E=  1025853.0221188320 steps=10000 RMS=  1.0513     Markov E=    -424.4896443     t=   878144.8
Qu     220115 E=     -415.8268759758 steps=  345 RMS= 0.79781E-03 Markov E=    -424.4896443     t=   878145.8
WARNING - Quench  220116  did not converge
Qu     220116 E=   403064.6762539393 steps=10000 RMS= 0.77294E-01 Markov E=    -424.4896443     t=   878200.0
Qu     220117 E=     -414.9020587650 steps=  417 RMS= 0.91741E-03 Markov E=    -424.4896443     t=   878201.3
Qu     220118 E=     -414.9020502098 steps=  540 RMS= 0.89456E-03 Markov E=    -424.4896443     t=   878203.2
Qu     220119 E=     -424.4896060212 steps=  296 RMS= 0.82579E-03 Markov E=    -424.4896443     t=   878204.0
Qu     220120 E=     -415.7641478439 steps=  412 RMS= 0.91322E-03 Markov E=    -424.4896060     t=   878205.3
Qu     220121 E=     -424.4896386144 steps=  294 RMS= 0.92160E-03 Markov E=    -424.4896060     t=   878206.0
Qu     220122 E=     -419.7728935329 steps=  362 RMS= 0.81162E-03 Markov E=    -424.4896386     t=   878207.1
Qu     220123 E=     -424.4896501321 steps=  278 RMS= 0.80957E-03 Markov E=    -424.4896386     t=   878207.8
Qu     220124 E=     -425.9963893169 steps=  296 RMS= 0.91026E-03 Markov E=    -424.4896501     t=   878208.6
Qu     220125 E=     -417.7066082733 steps=  620 RMS= 0.84005E-03 Markov E=    -425.9963893     t=   878210.9
Qu     220126 E=     -419.3274175841 steps=  333 RMS= 0.93856E-03 Markov E=    -425.9963893     t=   878211.9
Qu     220127 E=     -425.9963910147 steps=  318 RMS= 0.79422E-03 Markov E=    -425.9963893     t=   878212.7
Qu     220128 E=     -419.3274226041 steps=  368 RMS= 0.95036E-03 Markov E=    -425.9963910     t=   878213.8
Qu     220129 E=     -422.2642581889 steps=  310 RMS= 0.97361E-03 Markov E=    -425.9963910     t=   878214.7
Qu     220130 E=     -425.9963750736 steps=  311 RMS= 0.98503E-03 Markov E=    -425.9963910     t=   878215.5
Qu     220131 E=     -415.2190075790 steps=  482 RMS= 0.99284E-03 Markov E=    -425.9963751     t=   878217.1
Qu     220132 E=     -419.3274217237 steps=  339 RMS= 0.87536E-03 Markov E=    -425.9963751     t=   878218.1
Qu     220133 E=     -425.9963696038 steps=  252 RMS= 0.96967E-03 Markov E=    -425.9963751     t=   878218.7
Qu     220134 E=     -414.1480022822 steps=  426 RMS= 0.80483E-03 Markov E=    -425.9963696     t=   878220.0
Qu     220135 E=     -407.9861472730 steps=  369 RMS= 0.90001E-03 Markov E=    -425.9963696     t=   878221.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220136  did not converge
Qu     220136 E=  1672486.7243569720 steps= 5719 RMS= 0.23580E-01 Markov E=    -425.9963696     t=   878247.1
Qu     220137 E=     -425.9963711103 steps=  296 RMS= 0.99157E-03 Markov E=    -425.9963696     t=   878247.8
Qu     220138 E=     -425.9963822392 steps=  247 RMS= 0.94725E-03 Markov E=    -425.9963711     t=   878248.4
Qu     220139 E=     -412.1247078959 steps=  558 RMS= 0.78477E-03 Markov E=    -425.9963822     t=   878250.2
Qu     220140 E=     -419.3274203341 steps=  356 RMS= 0.81904E-03 Markov E=    -425.9963822     t=   878251.1
Qu     220141 E=     -419.3274401115 steps=  375 RMS= 0.75659E-03 Markov E=    -425.9963822     t=   878252.1
Qu     220142 E=     -415.5042742360 steps=  330 RMS= 0.96525E-03 Markov E=    -425.9963822     t=   878253.0
Qu     220143 E=     -422.2642619883 steps=  281 RMS= 0.76476E-03 Markov E=    -425.9963822     t=   878253.7
Qu     220144 E=     -425.9963796775 steps=  302 RMS= 0.98658E-03 Markov E=    -425.9963822     t=   878254.4
Qu     220145 E=     -425.9963842376 steps=  253 RMS= 0.93420E-03 Markov E=    -425.9963797     t=   878255.0
Qu     220146 E=     -422.1730158550 steps=  316 RMS= 0.84019E-03 Markov E=    -425.9963842     t=   878255.8
Qu     220147 E=     -419.3274137123 steps=  400 RMS= 0.92802E-03 Markov E=    -425.9963842     t=   878256.9
Qu     220148 E=     -415.1960360248 steps=  319 RMS= 0.90580E-03 Markov E=    -425.9963842     t=   878257.7
Qu     220149 E=     -403.7141073143 steps=  695 RMS= 0.72909E-03 Markov E=    -425.9963842     t=   878260.1
Qu     220150 E=     -410.7389684600 steps=  727 RMS= 0.66301E-03 Markov E=    -425.9963842     t=   878262.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     220151 E=     -419.3274008589 steps=  369 RMS= 0.89726E-03 Markov E=    -425.9963842     t=   878263.5
Qu     220152 E=     -418.9026097102 steps=  431 RMS= 0.98745E-03 Markov E=    -425.9963842     t=   878264.8
Qu     220153 E=     -425.9963902089 steps=  258 RMS= 0.85813E-03 Markov E=    -425.9963842     t=   878265.4
Qu     220154 E=     -405.7207765383 steps=  360 RMS= 0.83651E-03 Markov E=    -425.9963902     t=   878266.4
Qu     220155 E=     -409.1267160659 steps=  704 RMS= 0.94943E-03 Markov E=    -425.9963902     t=   878268.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220156  did not converge
Qu     220156 E=   431491.0239379996 steps= 5561 RMS= 0.12217E-01 Markov E=    -425.9963902     t=   878293.7
Qu     220157 E=     -425.9963918062 steps=  247 RMS= 0.82559E-03 Markov E=    -425.9963902     t=   878294.3
Qu     220158 E=     -424.4896351417 steps=  322 RMS= 0.96196E-03 Markov E=    -425.9963918     t=   878295.1
Qu     220159 E=     -412.6244496742 steps=  456 RMS= 0.78641E-03 Markov E=    -425.9963918     t=   878296.4
Qu     220160 E=     -419.7728848205 steps=  329 RMS= 0.92464E-03 Markov E=    -425.9963918     t=   878297.3
Qu     220161 E=     -425.9963894500 steps=  283 RMS= 0.96409E-03 Markov E=    -425.9963918     t=   878297.9
Qu     220162 E=     -415.3047037580 steps=  372 RMS= 0.98618E-03 Markov E=    -425.9963894     t=   878298.9
Qu     220163 E=     -418.4483882464 steps=  295 RMS= 0.98803E-03 Markov E=    -425.9963894     t=   878299.7
Qu     220164 E=     -413.5717605656 steps=  369 RMS= 0.89242E-03 Markov E=    -425.9963894     t=   878300.7
Qu     220165 E=     -415.2190079466 steps=  471 RMS= 0.87102E-03 Markov E=    -425.9963894     t=   878302.0
Qu     220166 E=     -419.3274301131 steps=  343 RMS= 0.88752E-03 Markov E=    -425.9963894     t=   878302.9
Qu     220167 E=     -425.9963778572 steps=  285 RMS= 0.96772E-03 Markov E=    -425.9963894     t=   878303.6
Qu     220168 E=     -425.9963744977 steps=  289 RMS= 0.92236E-03 Markov E=    -425.9963779     t=   878304.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220169  did not converge
Qu     220169 E=   431478.3589887350 steps= 3030 RMS= 0.38429E-02 Markov E=    -425.9963745     t=   878317.6
Qu     220170 E=     -419.3274440736 steps=  458 RMS= 0.76869E-03 Markov E=    -425.9963745     t=   878319.0
Qu     220171 E=     -419.3274352028 steps=  351 RMS= 0.94352E-03 Markov E=    -425.9963745     t=   878319.9
Qu     220172 E=     -420.5541108564 steps=  313 RMS= 0.82917E-03 Markov E=    -425.9963745     t=   878320.7
Qu     220173 E=     -425.9963764519 steps=  226 RMS= 0.93791E-03 Markov E=    -425.9963745     t=   878321.2
Qu     220174 E=     -407.4207765304 steps=  738 RMS= 0.82534E-03 Markov E=    -425.9963765     t=   878323.7
Qu     220175 E=     -392.0961541246 steps=  630 RMS= 0.93365E-03 Markov E=    -425.9963765     t=   878325.7
Qu     220176 E=     -420.4263340210 steps=  339 RMS= 0.95289E-03 Markov E=    -425.9963765     t=   878326.6
Qu     220177 E=     -419.3274373684 steps=  354 RMS= 0.93354E-03 Markov E=    -425.9963765     t=   878327.6
Qu     220178 E=     -415.5782926777 steps=  362 RMS= 0.97443E-03 Markov E=    -425.9963765     t=   878328.5
Qu     220179 E=     -422.6096669245 steps=  338 RMS= 0.83097E-03 Markov E=    -425.9963765     t=   878329.4
Qu     220180 E=     -408.4734562666 steps=  303 RMS= 0.91338E-03 Markov E=    -425.9963765     t=   878330.2
Qu     220181 E=     -419.4948977152 steps=  347 RMS= 0.96859E-03 Markov E=    -425.9963765     t=   878331.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220182  did not converge
Qu     220182 E=     -412.2571968756 steps=  991 RMS= 0.85269E-02 Markov E=    -425.9963765     t=   878334.8
Qu     220183 E=     -407.8071923380 steps=  716 RMS= 0.85442E-03 Markov E=    -425.9963765     t=   878337.3
Qu     220184 E=     -405.0759090010 steps=  783 RMS= 0.60311E-03 Markov E=    -425.9963765     t=   878339.9
Qu     220185 E=     -422.2642571198 steps=  295 RMS= 0.86886E-03 Markov E=    -425.9963765     t=   878340.7
Qu     220186 E=     -415.4100947146 steps=  487 RMS= 0.84057E-03 Markov E=    -425.9963765     t=   878342.1
Qu     220187 E=     -425.9963894514 steps=  298 RMS= 0.98156E-03 Markov E=    -425.9963765     t=   878342.9
Qu     220188 E=     -412.8704956626 steps=  474 RMS= 0.92584E-03 Markov E=    -425.9963895     t=   878344.3
Qu     220189 E=     -416.0049456662 steps=  344 RMS= 0.88914E-03 Markov E=    -425.9963895     t=   878345.2
Qu     220190 E=     -410.0064990664 steps=  380 RMS= 0.98438E-03 Markov E=    -425.9963895     t=   878346.2
Qu     220191 E=     -425.9963851984 steps=  275 RMS= 0.88264E-03 Markov E=    -425.9963895     t=   878346.9
Qu     220192 E=     -415.5042623586 steps=  313 RMS= 0.91541E-03 Markov E=    -425.9963852     t=   878347.7
Qu     220193 E=     -419.4949075815 steps=  362 RMS= 0.94926E-03 Markov E=    -425.9963852     t=   878348.6
Qu     220194 E=     -419.3274348008 steps=  462 RMS= 0.92996E-03 Markov E=    -425.9963852     t=   878350.0
Qu     220195 E=     -416.0053462757 steps=  395 RMS= 0.89047E-03 Markov E=    -425.9963852     t=   878351.0
Qu     220196 E=     -422.2642466841 steps=  306 RMS= 0.87781E-03 Markov E=    -425.9963852     t=   878351.8
Qu     220197 E=     -422.1730310673 steps=  315 RMS= 0.68062E-03 Markov E=    -425.9963852     t=   878352.6
Qu     220198 E=     -416.9159830574 steps=  398 RMS= 0.91909E-03 Markov E=    -425.9963852     t=   878353.7
Qu     220199 E=     -425.9963870980 steps=  304 RMS= 0.99954E-03 Markov E=    -425.9963852     t=   878354.5
Qu     220200 E=     -419.4949007791 steps=  320 RMS= 0.83159E-03 Markov E=    -425.9963871     t=   878355.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     220201 E=     -416.0053611116 steps=  417 RMS= 0.80093E-03 Markov E=    -425.9963871     t=   878356.5
Qu     220202 E=     -425.9963751403 steps=  271 RMS= 0.98426E-03 Markov E=    -425.9963871     t=   878357.2
Qu     220203 E=     -425.9963744727 steps=  276 RMS= 0.96879E-03 Markov E=    -425.9963751     t=   878357.8
Qu     220204 E=     -425.9963918975 steps=  269 RMS= 0.89411E-03 Markov E=    -425.9963745     t=   878358.5
Qu     220205 E=     -425.9963892861 steps=  299 RMS= 0.79802E-03 Markov E=    -425.9963919     t=   878359.2
Qu     220206 E=     -422.1730220144 steps=  355 RMS= 0.89904E-03 Markov E=    -425.9963893     t=   878360.2
Qu     220207 E=     -422.1730063593 steps=  301 RMS= 0.97998E-03 Markov E=    -425.9963893     t=   878360.9
Qu     220208 E=     -425.9963847923 steps=  286 RMS= 0.86088E-03 Markov E=    -425.9963893     t=   878361.6
Qu     220209 E=     -407.5082311972 steps=  318 RMS= 0.91744E-03 Markov E=    -425.9963848     t=   878362.4
Qu     220210 E=     -425.9963849648 steps=  308 RMS= 0.95461E-03 Markov E=    -425.9963848     t=   878363.2
Qu     220211 E=     -415.8267365704 steps=  380 RMS= 0.96984E-03 Markov E=    -425.9963850     t=   878364.2
Qu     220212 E=     -425.9963963630 steps=  264 RMS= 0.93686E-03 Markov E=    -425.9963850     t=   878364.9
Qu     220213 E=     -415.2189800113 steps=  391 RMS= 0.92214E-03 Markov E=    -425.9963964     t=   878365.9
Qu     220214 E=     -419.4949007027 steps=  371 RMS= 0.93774E-03 Markov E=    -425.9963964     t=   878367.0
Qu     220215 E=     -418.2401229780 steps=  441 RMS= 0.99820E-03 Markov E=    -425.9963964     t=   878368.2
Qu     220216 E=     -418.9025998737 steps=  407 RMS= 0.90656E-03 Markov E=    -425.9963964     t=   878369.4
Qu     220217 E=     -418.9026138753 steps=  471 RMS= 0.78996E-03 Markov E=    -425.9963964     t=   878370.8
Qu     220218 E=     -425.9963838877 steps=  289 RMS= 0.98009E-03 Markov E=    -425.9963964     t=   878371.5
Qu     220219 E=     -400.0978637629 steps=  803 RMS= 0.99669E-03 Markov E=    -425.9963839     t=   878374.3
Qu     220220 E=     -402.8596163284 steps=  497 RMS= 0.98072E-03 Markov E=    -425.9963839     t=   878375.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220221  did not converge
Qu     220221 E=  1808437.5984339080 steps= 6721 RMS= 0.54128E-01 Markov E=    -425.9963839     t=   878406.2
Qu     220222 E=     -416.0049446902 steps=  334 RMS= 0.98765E-03 Markov E=    -425.9963839     t=   878407.1
Qu     220223 E=     -414.0822906482 steps=  434 RMS= 0.97883E-03 Markov E=    -425.9963839     t=   878408.4
Qu     220224 E=     -425.9963748672 steps=  289 RMS= 0.96501E-03 Markov E=    -425.9963839     t=   878409.1
Qu     220225 E=     -420.4263230460 steps=  315 RMS= 0.97461E-03 Markov E=    -425.9963749     t=   878409.9
Qu     220226 E=     -415.2189778841 steps=  473 RMS= 0.84399E-03 Markov E=    -425.9963749     t=   878411.3
Qu     220227 E=     -416.0053526632 steps=  346 RMS= 0.90009E-03 Markov E=    -425.9963749     t=   878412.2
Qu     220228 E=     -425.9963666380 steps=  268 RMS= 0.88503E-03 Markov E=    -425.9963749     t=   878412.8
Qu     220229 E=     -413.5717810156 steps=  501 RMS= 0.99945E-03 Markov E=    -425.9963666     t=   878414.4
Qu     220230 E=     -424.1025231593 steps=  334 RMS= 0.88864E-03 Markov E=    -425.9963666     t=   878415.2
Qu     220231 E=     -400.8408292083 steps=  615 RMS= 0.75806E-03 Markov E=    -425.9963666     t=   878417.2
Qu     220232 E=     -425.9963768064 steps=  254 RMS= 0.92317E-03 Markov E=    -425.9963666     t=   878417.8
Qu     220233 E=     -414.0473461837 steps=  450 RMS= 0.97849E-03 Markov E=    -425.9963768     t=   878419.1
Qu     220234 E=     -419.3274223441 steps=  338 RMS= 0.96532E-03 Markov E=    -425.9963768     t=   878420.0
Qu     220235 E=     -418.4483946467 steps=  305 RMS= 0.96947E-03 Markov E=    -425.9963768     t=   878420.8
Qu     220236 E=     -419.3274304331 steps=  345 RMS= 0.93079E-03 Markov E=    -425.9963768     t=   878421.7
Qu     220237 E=     -418.9025963192 steps=  334 RMS= 0.90353E-03 Markov E=    -425.9963768     t=   878422.5
Qu     220238 E=     -425.9963849867 steps=  289 RMS= 0.72269E-03 Markov E=    -425.9963768     t=   878423.3
Qu     220239 E=     -418.9026089298 steps=  390 RMS= 0.85023E-03 Markov E=    -425.9963850     t=   878424.3
Qu     220240 E=     -419.3274275047 steps=  340 RMS= 0.92188E-03 Markov E=    -425.9963850     t=   878425.2
Qu     220241 E=     -419.4949183708 steps=  320 RMS= 0.82965E-03 Markov E=    -425.9963850     t=   878426.0
Qu     220242 E=     -419.3274387787 steps=  313 RMS= 0.93680E-03 Markov E=    -425.9963850     t=   878426.8
Qu     220243 E=     -425.9963839485 steps=  292 RMS= 0.94842E-03 Markov E=    -425.9963850     t=   878427.6
Qu     220244 E=     -414.9854850552 steps=  350 RMS= 0.86467E-03 Markov E=    -425.9963839     t=   878428.5
Qu     220245 E=     -413.4503520354 steps=  366 RMS= 0.99312E-03 Markov E=    -425.9963839     t=   878429.4
Qu     220246 E=     -419.4949048198 steps=  340 RMS= 0.93976E-03 Markov E=    -425.9963839     t=   878430.3
Qu     220247 E=     -415.5042632038 steps=  325 RMS= 0.96064E-03 Markov E=    -425.9963839     t=   878431.2
Qu     220248 E=     -419.3274368929 steps=  334 RMS= 0.81511E-03 Markov E=    -425.9963839     t=   878432.0
Qu     220249 E=     -398.8897015973 steps=  344 RMS= 0.97591E-03 Markov E=    -425.9963839     t=   878432.9
Qu     220250 E=     -409.9272410767 steps=  588 RMS= 0.96581E-03 Markov E=    -425.9963839     t=   878434.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
WARNING - Quench  220251  did not converge
Qu     220251 E=  1555017.5315999010 steps=10000 RMS= 0.47474E-01 Markov E=    -425.9963839     t=   878479.8
Qu     220252 E=     -379.4754867700 steps=  681 RMS= 0.99861E-03 Markov E=    -425.9963839     t=   878482.0
Qu     220253 E=     -419.3274192246 steps=  316 RMS= 0.74597E-03 Markov E=    -425.9963839     t=   878482.8
Qu     220254 E=     -425.9963892732 steps=  267 RMS= 0.72933E-03 Markov E=    -425.9963839     t=   878483.5
Qu     220255 E=     -425.9963850854 steps=  290 RMS= 0.86733E-03 Markov E=    -425.9963893     t=   878484.2
Qu     220256 E=     -419.3274395239 steps=  387 RMS= 0.90803E-03 Markov E=    -425.9963851     t=   878485.3
Qu     220257 E=     -411.9250800334 steps=  400 RMS= 0.91957E-03 Markov E=    -425.9963851     t=   878486.4
Qu     220258 E=     -425.9963685479 steps=  289 RMS= 0.90533E-03 Markov E=    -425.9963851     t=   878487.1
Qu     220259 E=     -419.3274325827 steps=  410 RMS= 0.89563E-03 Markov E=    -425.9963685     t=   878488.3
Qu     220260 E=     -416.0049147136 steps=  303 RMS= 0.89829E-03 Markov E=    -425.9963685     t=   878489.0
Qu     220261 E=     -424.4896443983 steps=  323 RMS= 0.98632E-03 Markov E=    -425.9963685     t=   878489.9
Qu     220262 E=     -414.9020303006 steps=  331 RMS= 0.73684E-03 Markov E=    -424.4896444     t=   878490.7
Qu     220263 E=     -418.1858160118 steps=  281 RMS= 0.96978E-03 Markov E=    -424.4896444     t=   878491.4
Qu     220264 E=     -415.4967200510 steps=  341 RMS= 0.77527E-03 Markov E=    -424.4896444     t=   878492.3
Qu     220265 E=     -419.9153772435 steps=  350 RMS= 0.95242E-03 Markov E=    -424.4896444     t=   878493.2
Qu     220266 E=     -417.7156531089 steps=  336 RMS= 0.82361E-03 Markov E=    -424.4896444     t=   878494.1
Qu     220267 E=     -418.5782676087 steps=  418 RMS= 0.94901E-03 Markov E=    -424.4896444     t=   878495.3
Qu     220268 E=     -407.1311419559 steps=  329 RMS= 0.90864E-03 Markov E=    -424.4896444     t=   878496.2
Qu     220269 E=     -419.5602262362 steps=  370 RMS= 0.63675E-03 Markov E=    -424.4896444     t=   878497.1
Qu     220270 E=     -391.3776083185 steps=  494 RMS= 0.84886E-03 Markov E=    -424.4896444     t=   878498.6
Qu     220271 E=     -418.4955793280 steps=  297 RMS= 0.90896E-03 Markov E=    -424.4896444     t=   878499.3
Qu     220272 E=     -424.4895949678 steps=  298 RMS= 0.98847E-03 Markov E=    -424.4896444     t=   878500.1
Qu     220273 E=     -419.5601958363 steps=  345 RMS= 0.99279E-03 Markov E=    -424.4895950     t=   878501.0
Qu     220274 E=     -411.8540300100 steps=  482 RMS= 0.79047E-03 Markov E=    -424.4895950     t=   878502.4
Qu     220275 E=     -424.4896190738 steps=  257 RMS= 0.99586E-03 Markov E=    -424.4895950     t=   878503.0
Qu     220276 E=     -411.8540200413 steps=  465 RMS= 0.94031E-03 Markov E=    -424.4896191     t=   878504.4
Qu     220277 E=     -394.4838353554 steps=  599 RMS= 0.99615E-03 Markov E=    -424.4896191     t=   878506.3
Qu     220278 E=     -419.7729101314 steps=  504 RMS= 0.94775E-03 Markov E=    -424.4896191     t=   878507.8
Qu     220279 E=     -419.5602071081 steps=  397 RMS= 0.94454E-03 Markov E=    -424.4896191     t=   878508.9
Qu     220280 E=     -414.9020513177 steps=  557 RMS= 0.87916E-03 Markov E=    -424.4896191     t=   878510.7
Qu     220281 E=     -414.9020603173 steps=  471 RMS= 0.86735E-03 Markov E=    -424.4896191     t=   878512.1
Qu     220282 E=     -414.8990189032 steps=  401 RMS= 0.99462E-03 Markov E=    -424.4896191     t=   878513.2
Qu     220283 E=     -419.5602103786 steps=  332 RMS= 0.89703E-03 Markov E=    -424.4896191     t=   878514.0
Qu     220284 E=     -418.5782613186 steps=  378 RMS= 0.98467E-03 Markov E=    -424.4896191     t=   878515.0
Qu     220285 E=     -415.0071928696 steps=  327 RMS= 0.78813E-03 Markov E=    -424.4896191     t=   878515.9
Qu     220286 E=     -422.6096691342 steps=  336 RMS= 0.92760E-03 Markov E=    -424.4896191     t=   878516.8
Qu     220287 E=     -419.5602117244 steps=  337 RMS= 0.87404E-03 Markov E=    -424.4896191     t=   878517.6
Qu     220288 E=     -419.7728998285 steps=  327 RMS= 0.93354E-03 Markov E=    -419.5602117     t=   878518.5
Qu     220289 E=     -419.5602272946 steps=  335 RMS= 0.78260E-03 Markov E=    -419.7728998     t=   878519.3
Qu     220290 E=     -419.5602252633 steps=  324 RMS= 0.83942E-03 Markov E=    -419.5602273     t=   878520.2
Qu     220291 E=     -407.2195118199 steps=  736 RMS= 0.83289E-03 Markov E=    -419.5602253     t=   878522.7
Qu     220292 E=     -419.5601978522 steps=  373 RMS= 0.88781E-03 Markov E=    -419.5602253     t=   878523.7
Qu     220293 E=     -409.7124383264 steps=  499 RMS= 0.70345E-03 Markov E=    -419.5601979     t=   878525.2
Qu     220294 E=     -422.6096500403 steps=  329 RMS= 0.95627E-03 Markov E=    -419.5601979     t=   878526.1
Qu     220295 E=     -416.4661045749 steps=  368 RMS= 0.88415E-03 Markov E=    -422.6096500     t=   878527.0
Qu     220296 E=     -422.6096560885 steps=  285 RMS= 0.72903E-03 Markov E=    -422.6096500     t=   878527.7
Qu     220297 E=     -418.0705536275 steps=  383 RMS= 0.96018E-03 Markov E=    -422.6096561     t=   878528.8
Qu     220298 E=     -422.6096600965 steps=  296 RMS= 0.81463E-03 Markov E=    -422.6096561     t=   878529.5
Qu     220299 E=     -419.7728943667 steps=  470 RMS= 0.89826E-03 Markov E=    -422.6096601     t=   878530.9
Qu     220300 E=     -411.8540344583 steps=  468 RMS= 0.88462E-03 Markov E=    -422.6096601     t=   878532.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   18.4174 Temperature is now:    1.5000
Qu     220301 E=     -419.5602205226 steps=  339 RMS= 0.91498E-03 Markov E=    -422.6096601     t=   878533.2
Qu     220302 E=     -422.6096511746 steps=  271 RMS= 0.96281E-03 Markov E=    -422.6096601     t=   878533.9
Qu     220303 E=     -422.6096308155 steps=  272 RMS= 0.92526E-03 Markov E=    -422.6096512     t=   878534.5
Qu     220304 E=     -415.6128184700 steps=  287 RMS= 0.93085E-03 Markov E=    -422.6096308     t=   878535.3
Qu     220305 E=     -422.6096580899 steps=  338 RMS= 0.90978E-03 Markov E=    -422.6096308     t=   878536.1
Qu     220306 E=     -419.5602205563 steps=  393 RMS= 0.81251E-03 Markov E=    -422.6096581     t=   878537.2
Qu     220307 E=     -415.0154709581 steps=  301 RMS= 0.82229E-03 Markov E=    -422.6096581     t=   878538.0
Qu     220308 E=     -422.6096529681 steps=  332 RMS= 0.95156E-03 Markov E=    -422.6096581     t=   878538.8
Qu     220309 E=     -424.4983403971 steps=  289 RMS= 0.95554E-03 Markov E=    -422.6096530     t=   878539.6
Qu     220310 E=     -399.1952529024 steps=  348 RMS= 0.97571E-03 Markov E=    -424.4983404     t=   878540.5
Qu     220311 E=     -424.4983320344 steps=  372 RMS= 0.99051E-03 Markov E=    -424.4983404     t=   878541.5
Qu     220312 E=     -399.4676898370 steps=  638 RMS= 0.80867E-03 Markov E=    -424.4983320     t=   878543.6
Qu     220313 E=     -415.7113078467 steps=  341 RMS= 0.92824E-03 Markov E=    -424.4983320     t=   878544.5
Qu     220314 E=     -414.8990155618 steps=  369 RMS= 0.88298E-03 Markov E=    -424.4983320     t=   878545.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220315  did not converge
Qu     220315 E=   414806.2963339326 steps= 4681 RMS= 0.17290E-02 Markov E=    -424.4983320     t=   878566.6
Qu     220316 E=     -417.7724017113 steps=  350 RMS= 0.97689E-03 Markov E=    -424.4983320     t=   878568.0
Qu     220317 E=     -417.7328725053 steps=  306 RMS= 0.98337E-03 Markov E=    -424.4983320     t=   878569.0
Qu     220318 E=     -417.7724401274 steps=  374 RMS= 0.98300E-03 Markov E=    -424.4983320     t=   878570.1
Qu     220319 E=     -424.0844032029 steps=  334 RMS= 0.74190E-03 Markov E=    -424.4983320     t=   878571.5
Qu     220320 E=     -413.6946473885 steps=  323 RMS= 0.73578E-03 Markov E=    -424.0844032     t=   878572.5
Qu     220321 E=     -418.0673087086 steps=  344 RMS= 0.84669E-03 Markov E=    -424.0844032     t=   878573.4
Qu     220322 E=     -418.9299748759 steps=  425 RMS= 0.92303E-03 Markov E=    -424.0844032     t=   878574.6
Qu     220323 E=     -424.4983394198 steps=  316 RMS= 0.96659E-03 Markov E=    -424.0844032     t=   878575.4
Qu     220324 E=     -418.8108425279 steps=  307 RMS= 0.94389E-03 Markov E=    -424.4983394     t=   878576.2
Qu     220325 E=     -417.7723711250 steps=  326 RMS= 0.96321E-03 Markov E=    -424.4983394     t=   878577.0
Qu     220326 E=     -415.5959109649 steps=  317 RMS= 0.68827E-03 Markov E=    -424.4983394     t=   878577.8
Qu     220327 E=     -420.8664883167 steps=  323 RMS= 0.85771E-03 Markov E=    -424.4983394     t=   878578.7
Qu     220328 E=     -405.8232098018 steps=  324 RMS= 0.90524E-03 Markov E=    -424.4983394     t=   878579.5
Qu     220329 E=     -422.6096306256 steps=  281 RMS= 0.83312E-03 Markov E=    -424.4983394     t=   878580.2
Qu     220330 E=     -424.4983310613 steps=  286 RMS= 0.87746E-03 Markov E=    -424.4983394     t=   878580.9
Qu     220331 E=     -414.0986883311 steps=  392 RMS= 0.86983E-03 Markov E=    -424.4983311     t=   878582.0
Qu     220332 E=     -418.6021729049 steps=  476 RMS= 0.95040E-03 Markov E=    -424.4983311     t=   878583.4
Qu     220333 E=     -422.6096417945 steps=  282 RMS= 0.87705E-03 Markov E=    -424.4983311     t=   878584.1
Qu     220334 E=     -415.8055841043 steps=  367 RMS= 0.83293E-03 Markov E=    -424.4983311     t=   878585.1
Qu     220335 E=     -422.6096679024 steps=  310 RMS= 0.88850E-03 Markov E=    -424.4983311     t=   878585.8
Qu     220336 E=     -424.4983318858 steps=  288 RMS= 0.89226E-03 Markov E=    -424.4983311     t=   878586.6
Qu     220337 E=     -418.6021575870 steps=  348 RMS= 0.84028E-03 Markov E=    -424.4983319     t=   878587.5
Qu     220338 E=     -418.5569164586 steps=  332 RMS= 0.92737E-03 Markov E=    -424.4983319     t=   878588.3
Qu     220339 E=     -422.6096512682 steps=  331 RMS= 0.87316E-03 Markov E=    -424.4983319     t=   878589.2
Qu     220340 E=     -419.5602178313 steps=  401 RMS= 0.85508E-03 Markov E=    -422.6096513     t=   878590.3
Qu     220341 E=     -415.0154610682 steps=  282 RMS= 0.85473E-03 Markov E=    -422.6096513     t=   878591.0
Qu     220342 E=     -422.6096641025 steps=  294 RMS= 0.90073E-03 Markov E=    -422.6096513     t=   878591.8
Qu     220343 E=     -406.7193298260 steps=  366 RMS= 0.98196E-03 Markov E=    -422.6096641     t=   878592.7
Qu     220344 E=     -419.5602002316 steps=  439 RMS= 0.95281E-03 Markov E=    -422.6096641     t=   878594.0
Qu     220345 E=     -419.5602215747 steps=  301 RMS= 0.91817E-03 Markov E=    -419.5602002     t=   878594.7
Qu     220346 E=     -418.0705683144 steps=  322 RMS= 0.89421E-03 Markov E=    -419.5602216     t=   878595.5
Qu     220347 E=     -419.5602064843 steps=  323 RMS= 0.89724E-03 Markov E=    -419.5602216     t=   878596.4
Qu     220348 E=     -419.5602153253 steps=  308 RMS= 0.94424E-03 Markov E=    -419.5602065     t=   878597.1
Qu     220349 E=     -419.5602237203 steps=  363 RMS= 0.83433E-03 Markov E=    -419.5602153     t=   878598.1
Qu     220350 E=     -419.5602259634 steps=  326 RMS= 0.75631E-03 Markov E=    -419.5602237     t=   878599.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     220351 E=     -419.5602123071 steps=  353 RMS= 0.97843E-03 Markov E=    -419.5602260     t=   878599.9
Qu     220352 E=     -419.5601915854 steps=  307 RMS= 0.98819E-03 Markov E=    -419.5602123     t=   878600.7
Qu     220353 E=     -416.8423213721 steps=  418 RMS= 0.62367E-03 Markov E=    -419.5601916     t=   878601.8
Qu     220354 E=     -419.5602239425 steps=  413 RMS= 0.76362E-03 Markov E=    -419.5601916     t=   878603.0
Qu     220355 E=     -419.5602102098 steps=  369 RMS= 0.91365E-03 Markov E=    -419.5602239     t=   878604.0
Qu     220356 E=     -419.5602201213 steps=  307 RMS= 0.94721E-03 Markov E=    -419.5602102     t=   878604.7
Qu     220357 E=     -422.6096635784 steps=  347 RMS= 0.90653E-03 Markov E=    -419.5602201     t=   878605.7
Qu     220358 E=     -422.6096476188 steps=  288 RMS= 0.89194E-03 Markov E=    -422.6096636     t=   878606.4
Qu     220359 E=     -424.4983147021 steps=  296 RMS= 0.93138E-03 Markov E=    -422.6096476     t=   878607.1
Qu     220360 E=     -424.4983257265 steps=  371 RMS= 0.96157E-03 Markov E=    -424.4983147     t=   878608.1
Qu     220361 E=     -417.7723982752 steps=  423 RMS= 0.92433E-03 Markov E=    -424.4983257     t=   878609.3
Qu     220362 E=     -417.7724379900 steps=  386 RMS= 0.95253E-03 Markov E=    -424.4983257     t=   878610.4
Qu     220363 E=     -417.7724299574 steps=  325 RMS= 0.84124E-03 Markov E=    -417.7724380     t=   878611.2
Qu     220364 E=     -424.4983442328 steps=  560 RMS= 0.86138E-03 Markov E=    -417.7724300     t=   878613.0
Qu     220365 E=     -418.8108514619 steps=  536 RMS= 0.96866E-03 Markov E=    -424.4983442     t=   878614.7
Qu     220366 E=     -424.4983236408 steps=  304 RMS= 0.91322E-03 Markov E=    -424.4983442     t=   878615.4
Qu     220367 E=     -422.6096666417 steps=  344 RMS= 0.76659E-03 Markov E=    -424.4983236     t=   878616.3
Qu     220368 E=     -424.4983298823 steps=  259 RMS= 0.95817E-03 Markov E=    -424.4983236     t=   878616.9
Qu     220369 E=     -424.4983325879 steps=  356 RMS= 0.89909E-03 Markov E=    -424.4983299     t=   878617.9
Qu     220370 E=     -410.5846814895 steps=  484 RMS= 0.95155E-03 Markov E=    -424.4983326     t=   878619.3
Qu     220371 E=     -424.4983352917 steps=  395 RMS= 0.87169E-03 Markov E=    -424.4983326     t=   878620.4
Qu     220372 E=     -424.4983365374 steps=  313 RMS= 0.99848E-03 Markov E=    -424.4983353     t=   878621.2
Qu     220373 E=     -415.7113151722 steps=  338 RMS= 0.92324E-03 Markov E=    -424.4983365     t=   878622.1
Qu     220374 E=     -418.5568884901 steps=  314 RMS= 0.96906E-03 Markov E=    -424.4983365     t=   878622.9
Qu     220375 E=     -424.4983337206 steps=  284 RMS= 0.87212E-03 Markov E=    -424.4983365     t=   878623.6
Qu     220376 E=     -415.7113357829 steps=  692 RMS= 0.89276E-03 Markov E=    -424.4983337     t=   878625.9
Qu     220377 E=     -424.4983224683 steps=  275 RMS= 0.94000E-03 Markov E=    -424.4983337     t=   878626.6
Qu     220378 E=     -424.0843930240 steps=  312 RMS= 0.90636E-03 Markov E=    -424.4983225     t=   878627.4
Qu     220379 E=     -424.4983366746 steps=  315 RMS= 0.76550E-03 Markov E=    -424.4983225     t=   878628.2
Qu     220380 E=     -408.5650689760 steps=  562 RMS= 0.78110E-03 Markov E=    -424.4983367     t=   878629.9
Qu     220381 E=     -424.4983103653 steps=  310 RMS= 0.92497E-03 Markov E=    -424.4983367     t=   878630.7
Qu     220382 E=     -424.4983509995 steps=  573 RMS= 0.98575E-03 Markov E=    -424.4983104     t=   878632.6
Qu     220383 E=     -413.9331385823 steps=  804 RMS= 0.89383E-03 Markov E=    -424.4983510     t=   878635.4
Qu     220384 E=     -422.6096685828 steps=  295 RMS= 0.71713E-03 Markov E=    -424.4983510     t=   878636.2
Qu     220385 E=     -419.9153544018 steps=  311 RMS= 0.98929E-03 Markov E=    -422.6096686     t=   878636.9
Qu     220386 E=     -419.7728922499 steps=  413 RMS= 0.92155E-03 Markov E=    -422.6096686     t=   878638.1
Qu     220387 E=     -422.6096483944 steps=  265 RMS= 0.85183E-03 Markov E=    -422.6096686     t=   878638.7
Qu     220388 E=     -422.6096703074 steps=  326 RMS= 0.90270E-03 Markov E=    -422.6096484     t=   878639.6
Qu     220389 E=     -417.9418121329 steps=  405 RMS= 0.86059E-03 Markov E=    -422.6096703     t=   878640.7
Qu     220390 E=     -419.5602200062 steps=  391 RMS= 0.94857E-03 Markov E=    -422.6096703     t=   878641.7
Qu     220391 E=     -419.7729007291 steps=  280 RMS= 0.98762E-03 Markov E=    -419.5602200     t=   878642.4
Qu     220392 E=     -414.8990074008 steps=  330 RMS= 0.82124E-03 Markov E=    -419.7729007     t=   878643.3
Qu     220393 E=     -409.7331131326 steps=  388 RMS= 0.88520E-03 Markov E=    -419.7729007     t=   878644.3
Qu     220394 E=     -409.5171048108 steps=  452 RMS= 0.79836E-03 Markov E=    -419.7729007     t=   878645.6
Qu     220395 E=     -419.7728933791 steps=  302 RMS= 0.66940E-03 Markov E=    -419.7729007     t=   878646.4
Qu     220396 E=     -419.7728902907 steps=  266 RMS= 0.90411E-03 Markov E=    -419.7728934     t=   878647.0
Qu     220397 E=     -419.7728697154 steps=  246 RMS= 0.96545E-03 Markov E=    -419.7728903     t=   878647.6
Qu     220398 E=     -413.2513878906 steps=  486 RMS= 0.98298E-03 Markov E=    -419.7728697     t=   878649.1
Qu     220399 E=     -418.8554812586 steps=  341 RMS= 0.79600E-03 Markov E=    -419.7728697     t=   878649.9
Qu     220400 E=     -418.8555110598 steps=  328 RMS= 0.77576E-03 Markov E=    -418.8554813     t=   878650.8
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     220401 E=     -413.9105842657 steps=  430 RMS= 0.80268E-03 Markov E=    -418.8555111     t=   878652.1
Qu     220402 E=     -418.8554991700 steps=  259 RMS= 0.91143E-03 Markov E=    -418.8555111     t=   878652.7
Qu     220403 E=     -418.8555003415 steps=  339 RMS= 0.88794E-03 Markov E=    -418.8554992     t=   878653.6
Qu     220404 E=     -418.8842155891 steps=  392 RMS= 0.88886E-03 Markov E=    -418.8555003     t=   878654.7
Qu     220405 E=     -415.5402640679 steps=  315 RMS= 0.81718E-03 Markov E=    -418.8842156     t=   878655.5
Qu     220406 E=     -416.2546704438 steps=  819 RMS= 0.96708E-03 Markov E=    -415.5402641     t=   878658.4
Qu     220407 E=     -415.5402864676 steps=  381 RMS= 0.84779E-03 Markov E=    -416.2546704     t=   878659.5
Qu     220408 E=     -407.8659154673 steps=  799 RMS= 0.82232E-03 Markov E=    -415.5402865     t=   878662.3
Qu     220409 E=     -416.2532023248 steps=  305 RMS= 0.95562E-03 Markov E=    -415.5402865     t=   878663.0
Qu     220410 E=     -396.3370455700 steps=  602 RMS= 0.87681E-03 Markov E=    -416.2532023     t=   878664.9
Qu     220411 E=     -416.2532044088 steps=  350 RMS= 0.97822E-03 Markov E=    -416.2532023     t=   878665.9
Qu     220412 E=     -417.1783625302 steps=  477 RMS= 0.95011E-03 Markov E=    -416.2532044     t=   878667.3
Qu     220413 E=     -413.9262496782 steps= 1087 RMS= 0.89351E-03 Markov E=    -417.1783625     t=   878671.4
Qu     220414 E=     -417.4728955245 steps=  491 RMS= 0.98325E-03 Markov E=    -417.1783625     t=   878672.9
Qu     220415 E=     -417.1783483783 steps=  316 RMS= 0.98780E-03 Markov E=    -417.4728955     t=   878673.7
Qu     220416 E=     -407.2547102390 steps=  564 RMS= 0.91361E-03 Markov E=    -417.1783484     t=   878675.4
Qu     220417 E=     -416.0573845981 steps=  626 RMS= 0.84896E-03 Markov E=    -417.1783484     t=   878677.5
Qu     220418 E=     -414.1766407322 steps=  517 RMS= 0.83580E-03 Markov E=    -417.1783484     t=   878679.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220419  did not converge
Qu     220419 E=  1672494.3543230090 steps= 7708 RMS= 0.57162E-01 Markov E=    -414.1766407     t=   878714.5
Qu     220420 E=     -414.1766380404 steps=  368 RMS= 0.83916E-03 Markov E=    -414.1766407     t=   878715.4
Qu     220421 E=     -416.4025838511 steps=  397 RMS= 0.94670E-03 Markov E=    -414.1766380     t=   878716.5
Qu     220422 E=     -416.4024844260 steps=  316 RMS= 0.98273E-03 Markov E=    -416.4025839     t=   878717.3
Qu     220423 E=     -416.4025932369 steps=  348 RMS= 0.98080E-03 Markov E=    -416.4024844     t=   878718.2
Qu     220424 E=     -416.4025250484 steps=  317 RMS= 0.87489E-03 Markov E=    -416.4025932     t=   878719.0
Qu     220425 E=     -416.4025850590 steps=  376 RMS= 0.94575E-03 Markov E=    -416.4025250     t=   878720.0
Qu     220426 E=     -416.4025714708 steps=  367 RMS= 0.98019E-03 Markov E=    -416.4025851     t=   878721.0
Qu     220427 E=     -416.4025985822 steps=  377 RMS= 0.99884E-03 Markov E=    -416.4025715     t=   878722.0
Qu     220428 E=     -415.9511395207 steps=  322 RMS= 0.77831E-03 Markov E=    -416.4025986     t=   878722.8
Qu     220429 E=     -416.4025913916 steps=  490 RMS= 0.95654E-03 Markov E=    -415.9511395     t=   878724.3
Qu     220430 E=     -416.4025797613 steps=  471 RMS= 0.97399E-03 Markov E=    -416.4025914     t=   878725.7
Qu     220431 E=     -416.4025734727 steps=  321 RMS= 0.95054E-03 Markov E=    -416.4025798     t=   878726.5
Qu     220432 E=     -416.4025869349 steps=  357 RMS= 0.70098E-03 Markov E=    -416.4025735     t=   878727.5
Qu     220433 E=     -416.4025913403 steps=  416 RMS= 0.76549E-03 Markov E=    -416.4025869     t=   878728.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220434  did not converge
Qu     220434 E=   555759.2694411208 steps= 4482 RMS= 0.53647E-02 Markov E=    -416.4025913     t=   878748.2
Qu     220435 E=     -416.4025801901 steps=  354 RMS= 0.94520E-03 Markov E=    -416.4025913     t=   878749.1
Qu     220436 E=     -393.6312624431 steps=  501 RMS= 0.86727E-03 Markov E=    -416.4025802     t=   878750.6
Qu     220437 E=     -416.4025877888 steps=  359 RMS= 0.84066E-03 Markov E=    -416.4025802     t=   878751.6
Qu     220438 E=     -416.4025915148 steps=  389 RMS= 0.65296E-03 Markov E=    -416.4025878     t=   878752.6
Qu     220439 E=     -416.4024991701 steps=  326 RMS= 0.87452E-03 Markov E=    -416.4025915     t=   878753.5
Qu     220440 E=     -416.4024881770 steps=  326 RMS= 0.95623E-03 Markov E=    -416.4024992     t=   878754.3
Qu     220441 E=     -416.4025745552 steps=  313 RMS= 0.90517E-03 Markov E=    -416.4024882     t=   878755.1
Qu     220442 E=     -416.4025930594 steps=  452 RMS= 0.91015E-03 Markov E=    -416.4025746     t=   878756.4
Qu     220443 E=     -416.4025822266 steps=  367 RMS= 0.94487E-03 Markov E=    -416.4025931     t=   878757.4
Qu     220444 E=     -414.1766292155 steps=  392 RMS= 0.84029E-03 Markov E=    -416.4025822     t=   878758.4
Qu     220445 E=     -416.4025883477 steps=  542 RMS= 0.95754E-03 Markov E=    -416.4025822     t=   878760.1
Qu     220446 E=     -416.4025496319 steps=  385 RMS= 0.88196E-03 Markov E=    -416.4025883     t=   878761.2
Qu     220447 E=     -416.4025840235 steps=  365 RMS= 0.88495E-03 Markov E=    -416.4025496     t=   878762.1
Qu     220448 E=     -416.4025910850 steps=  613 RMS= 0.92177E-03 Markov E=    -416.4025840     t=   878764.2
Qu     220449 E=     -416.5969712468 steps=  516 RMS= 0.94329E-03 Markov E=    -416.4025911     t=   878765.8
Qu     220450 E=     -416.0573922786 steps=  493 RMS= 0.93984E-03 Markov E=    -416.5969712     t=   878767.3
Acceptance ratio for previous     50 steps=  0.7800  FAC=  1.0500
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     220451 E=     -418.3061678266 steps=  327 RMS= 0.84998E-03 Markov E=    -416.5969712     t=   878768.1
Qu     220452 E=     -414.9731322838 steps=  348 RMS= 0.97015E-03 Markov E=    -418.3061678     t=   878769.1
Qu     220453 E=     -418.2401028254 steps=  358 RMS= 0.98846E-03 Markov E=    -418.3061678     t=   878770.0
Qu     220454 E=     -419.3274205896 steps=  424 RMS= 0.94450E-03 Markov E=    -418.2401028     t=   878771.2
Qu     220455 E=     -419.3274318786 steps=  363 RMS= 0.85384E-03 Markov E=    -419.3274206     t=   878772.2
Qu     220456 E=     -419.3274367869 steps=  385 RMS= 0.98569E-03 Markov E=    -419.3274319     t=   878773.2
Qu     220457 E=     -419.5602170068 steps=  335 RMS= 0.96375E-03 Markov E=    -419.3274368     t=   878774.1
Qu     220458 E=     -414.9020007324 steps=  370 RMS= 0.93895E-03 Markov E=    -419.5602170     t=   878775.1
Qu     220459 E=     -419.7728880793 steps=  469 RMS= 0.86082E-03 Markov E=    -419.5602170     t=   878776.5
Qu     220460 E=     -409.1649819734 steps=  424 RMS= 0.95422E-03 Markov E=    -419.7728881     t=   878777.7
Qu     220461 E=     -419.5602199957 steps=  426 RMS= 0.99156E-03 Markov E=    -419.7728881     t=   878778.9
Qu     220462 E=     -419.5602168832 steps=  392 RMS= 0.91902E-03 Markov E=    -419.5602200     t=   878779.9
Qu     220463 E=     -422.6096407892 steps=  343 RMS= 0.99223E-03 Markov E=    -419.5602169     t=   878780.8
Qu     220464 E=     -410.8693288010 steps= 1155 RMS= 0.92113E-03 Markov E=    -422.6096408     t=   878785.3
Qu     220465 E=     -416.4660923270 steps=  316 RMS= 0.99274E-03 Markov E=    -422.6096408     t=   878786.1
Qu     220466 E=     -419.5602208192 steps=  365 RMS= 0.96121E-03 Markov E=    -422.6096408     t=   878787.1
Qu     220467 E=     -409.9272415048 steps=  672 RMS= 0.80571E-03 Markov E=    -422.6096408     t=   878789.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220468  did not converge
Qu     220468 E=  1027404.3731007910 steps= 5670 RMS= 0.89139E-02 Markov E=    -422.6096408     t=   878815.3
Qu     220469 E=     -419.5601961356 steps=  364 RMS= 0.99525E-03 Markov E=    -422.6096408     t=   878816.3
Qu     220470 E=     -406.5515056227 steps=  619 RMS= 0.95737E-03 Markov E=    -422.6096408     t=   878818.3
Qu     220471 E=     -422.6096404381 steps=  289 RMS= 0.99299E-03 Markov E=    -422.6096408     t=   878819.0
Qu     220472 E=     -402.4606541799 steps=  449 RMS= 0.83202E-03 Markov E=    -422.6096404     t=   878820.3
Qu     220473 E=     -413.3811526309 steps=  470 RMS= 0.92411E-03 Markov E=    -422.6096404     t=   878821.7
Qu     220474 E=     -422.6096641361 steps=  312 RMS= 0.95666E-03 Markov E=    -422.6096404     t=   878822.4
Qu     220475 E=     -419.7728785828 steps=  444 RMS= 0.95217E-03 Markov E=    -422.6096641     t=   878823.7
Qu     220476 E=     -415.0154783859 steps=  334 RMS= 0.82601E-03 Markov E=    -422.6096641     t=   878824.6
Qu     220477 E=     -416.7373284705 steps=  358 RMS= 0.82288E-03 Markov E=    -422.6096641     t=   878825.6
Qu     220478 E=     -422.6096535422 steps=  269 RMS= 0.96903E-03 Markov E=    -422.6096641     t=   878826.2
Qu     220479 E=     -417.3280649202 steps=  300 RMS= 0.92499E-03 Markov E=    -422.6096535     t=   878827.0
Qu     220480 E=     -414.9020576135 steps=  443 RMS= 0.96374E-03 Markov E=    -422.6096535     t=   878828.2
Qu     220481 E=     -419.7728793242 steps=  384 RMS= 0.95742E-03 Markov E=    -422.6096535     t=   878829.3
Qu     220482 E=     -422.6096317423 steps=  268 RMS= 0.96849E-03 Markov E=    -422.6096535     t=   878829.9
Qu     220483 E=     -419.9153713325 steps=  333 RMS= 0.94951E-03 Markov E=    -422.6096317     t=   878830.8
Qu     220484 E=     -416.7373236120 steps=  366 RMS= 0.95093E-03 Markov E=    -422.6096317     t=   878831.7
Qu     220485 E=     -422.6096719059 steps=  309 RMS= 0.89058E-03 Markov E=    -422.6096317     t=   878832.5
Qu     220486 E=     -419.9153803964 steps=  333 RMS= 0.88757E-03 Markov E=    -422.6096719     t=   878833.4
Qu     220487 E=     -401.6695278985 steps=  464 RMS= 0.99998E-03 Markov E=    -419.9153804     t=   878834.7
Qu     220488 E=     -414.1144317868 steps=  393 RMS= 0.85541E-03 Markov E=    -419.9153804     t=   878835.8
Qu     220489 E=     -419.9153785223 steps=  350 RMS= 0.98227E-03 Markov E=    -419.9153804     t=   878836.7
Qu     220490 E=     -419.9153555007 steps=  329 RMS= 0.92330E-03 Markov E=    -419.9153785     t=   878837.6
Qu     220491 E=     -419.9153472007 steps=  329 RMS= 0.96220E-03 Markov E=    -419.9153555     t=   878838.4
Qu     220492 E=     -417.9591894034 steps=  681 RMS= 0.81342E-03 Markov E=    -419.9153472     t=   878840.7
Qu     220493 E=     -415.9135633246 steps=  359 RMS= 0.86110E-03 Markov E=    -417.9591894     t=   878841.7
Qu     220494 E=     -415.3178695080 steps=  382 RMS= 0.97751E-03 Markov E=    -417.9591894     t=   878842.7
Qu     220495 E=     -404.0288365071 steps=  475 RMS= 0.85862E-03 Markov E=    -417.9591894     t=   878844.1
Qu     220496 E=     -408.0625635206 steps=  445 RMS= 0.96537E-03 Markov E=    -417.9591894     t=   878845.4
Qu     220497 E=     -417.9591663219 steps=  304 RMS= 0.96347E-03 Markov E=    -417.9591894     t=   878846.1
Qu     220498 E=     -417.3156377979 steps=  478 RMS= 0.96756E-03 Markov E=    -417.9591663     t=   878847.6
Qu     220499 E=     -390.1302158367 steps=  752 RMS= 0.82229E-03 Markov E=    -417.3156378     t=   878850.2
Qu     220500 E=     -415.1435990803 steps=  444 RMS= 0.92083E-03 Markov E=    -417.3156378     t=   878851.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     220501 E=     -413.8520978320 steps=  333 RMS= 0.79630E-03 Markov E=    -417.3156378     t=   878852.4
Qu     220502 E=     -413.8520848806 steps=  331 RMS= 0.87079E-03 Markov E=    -413.8520978     t=   878853.3
Qu     220503 E=     -384.6880627336 steps=  782 RMS= 0.89298E-03 Markov E=    -413.8520849     t=   878856.0
Qu     220504 E=     3268.8896817507 steps=  751 RMS= 0.98535E-03 Markov E=    -413.8520849     t=   878858.6
Qu     220505 E=     -414.0439010582 steps=  325 RMS= 0.84581E-03 Markov E=    -413.8520849     t=   878859.4
Qu     220506 E=     -414.3587447999 steps=  358 RMS= 0.86057E-03 Markov E=    -414.0439011     t=   878860.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220507  did not converge
Qu     220507 E=  1033940.9008903790 steps= 9192 RMS= 0.23786E-01 Markov E=    -414.3587448     t=   878902.3
Qu     220508 E=     -412.3355519595 steps=  644 RMS= 0.75223E-03 Markov E=    -414.3587448     t=   878904.5
Qu     220509 E=     -420.5622886943 steps=  352 RMS= 0.85132E-03 Markov E=    -412.3355520     t=   878905.5
Qu     220510 E=     -420.5622744375 steps=  341 RMS= 0.96143E-03 Markov E=    -420.5622887     t=   878906.3
Qu     220511 E=     -419.3786988371 steps=  304 RMS= 0.98813E-03 Markov E=    -420.5622744     t=   878907.1
Qu     220512 E=     -415.7238610728 steps=  446 RMS= 0.81006E-03 Markov E=    -420.5622744     t=   878908.4
Qu     220513 E=     -420.5622899722 steps=  465 RMS= 0.95487E-03 Markov E=    -420.5622744     t=   878909.8
Qu     220514 E=     -416.0252891414 steps=  315 RMS= 0.85158E-03 Markov E=    -420.5622900     t=   878910.6
Qu     220515 E=     -420.5622830538 steps=  424 RMS= 0.94001E-03 Markov E=    -420.5622900     t=   878911.8
Qu     220516 E=     -419.3787193307 steps=  354 RMS= 0.80389E-03 Markov E=    -420.5622831     t=   878912.7
Qu     220517 E=     -419.3787186249 steps=  367 RMS= 0.94670E-03 Markov E=    -419.3787193     t=   878913.7
Qu     220518 E=     -420.5622828572 steps=  306 RMS= 0.95997E-03 Markov E=    -419.3787186     t=   878914.5
Qu     220519 E=     -419.3787200639 steps=  381 RMS= 0.73235E-03 Markov E=    -420.5622829     t=   878915.5
Qu     220520 E=     -419.3787196528 steps=  373 RMS= 0.95456E-03 Markov E=    -419.3787201     t=   878916.5
Qu     220521 E=     -417.9209411836 steps=  334 RMS= 0.96371E-03 Markov E=    -419.3787197     t=   878917.4
Qu     220522 E=     -410.6174046681 steps=  405 RMS= 0.99239E-03 Markov E=    -417.9209412     t=   878918.5
Qu     220523 E=     -417.9209401446 steps=  321 RMS= 0.93737E-03 Markov E=    -417.9209412     t=   878919.3
Qu     220524 E=     -417.6914421748 steps=  335 RMS= 0.96352E-03 Markov E=    -417.9209401     t=   878920.2
Qu     220525 E=     -417.0685380662 steps=  508 RMS= 0.90401E-03 Markov E=    -417.6914422     t=   878921.8
Qu     220526 E=     -407.8353232070 steps=  587 RMS= 0.95697E-03 Markov E=    -417.0685381     t=   878923.7
Qu     220527 E=     -419.3787115529 steps=  375 RMS= 0.92352E-03 Markov E=    -417.0685381     t=   878924.7
Qu     220528 E=     -419.3787181259 steps=  333 RMS= 0.76602E-03 Markov E=    -419.3787116     t=   878925.6
Qu     220529 E=     -415.7238553502 steps=  356 RMS= 0.86899E-03 Markov E=    -419.3787181     t=   878926.6
Qu     220530 E=     -419.3787030146 steps=  292 RMS= 0.98106E-03 Markov E=    -419.3787181     t=   878927.3
Qu     220531 E=     -417.9209649301 steps=  436 RMS= 0.85531E-03 Markov E=    -419.3787030     t=   878928.5
Qu     220532 E=     -416.3279274714 steps=  325 RMS= 0.74730E-03 Markov E=    -419.3787030     t=   878929.4
Qu     220533 E=     -419.3786886354 steps=  289 RMS= 0.88372E-03 Markov E=    -419.3787030     t=   878930.1
Qu     220534 E=     -417.9209683289 steps=  373 RMS= 0.75844E-03 Markov E=    -419.3786886     t=   878931.1
Qu     220535 E=     -419.3787208063 steps=  314 RMS= 0.84429E-03 Markov E=    -419.3786886     t=   878931.9
Qu     220536 E=     -419.3787084067 steps=  275 RMS= 0.99443E-03 Markov E=    -419.3787208     t=   878932.6
Qu     220537 E=     -419.3786997756 steps=  305 RMS= 0.97852E-03 Markov E=    -419.3787084     t=   878933.4
Qu     220538 E=     -419.3787135981 steps=  330 RMS= 0.99801E-03 Markov E=    -419.3786998     t=   878934.2
Qu     220539 E=     -419.3787045626 steps=  363 RMS= 0.88931E-03 Markov E=    -419.3787136     t=   878935.2
Qu     220540 E=     -420.5622945639 steps=  336 RMS= 0.82578E-03 Markov E=    -419.3787046     t=   878936.1
Qu     220541 E=     -411.9358442555 steps=  362 RMS= 0.85577E-03 Markov E=    -420.5622946     t=   878937.1
Qu     220542 E=     -417.9209043225 steps=  502 RMS= 0.95417E-03 Markov E=    -420.5622946     t=   878938.6
Qu     220543 E=     -411.7819569664 steps=  458 RMS= 0.97441E-03 Markov E=    -417.9209043     t=   878939.9
Qu     220544 E=     -417.9209554578 steps=  374 RMS= 0.89975E-03 Markov E=    -417.9209043     t=   878941.0
Qu     220545 E=     -417.9209049445 steps=  410 RMS= 0.92780E-03 Markov E=    -417.9209555     t=   878942.1
Qu     220546 E=     -417.9209456434 steps=  325 RMS= 0.97337E-03 Markov E=    -417.9209049     t=   878942.9
Qu     220547 E=     -417.9209533625 steps=  383 RMS= 0.84990E-03 Markov E=    -417.9209456     t=   878944.0
Qu     220548 E=     -417.9209710750 steps=  373 RMS= 0.91021E-03 Markov E=    -417.9209534     t=   878945.0
Qu     220549 E=     -415.4525454867 steps=  332 RMS= 0.98759E-03 Markov E=    -417.9209711     t=   878945.9
Qu     220550 E=     -417.9209636843 steps=  381 RMS= 0.90334E-03 Markov E=    -417.9209711     t=   878946.9
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     220551 E=     -407.9698042454 steps=  505 RMS= 0.91020E-03 Markov E=    -417.9209637     t=   878948.4
Qu     220552 E=     -417.9209368424 steps=  429 RMS= 0.91303E-03 Markov E=    -417.9209637     t=   878949.7
Qu     220553 E=     -417.5412213973 steps=  405 RMS= 0.79865E-03 Markov E=    -417.9209368     t=   878950.8
Qu     220554 E=     -417.5411970024 steps=  351 RMS= 0.91743E-03 Markov E=    -417.9209368     t=   878951.7
Qu     220555 E=     -417.6914296157 steps=  323 RMS= 0.95976E-03 Markov E=    -417.5411970     t=   878952.5
Qu     220556 E=     -417.5412329728 steps=  336 RMS= 0.79976E-03 Markov E=    -417.6914296     t=   878953.4
Qu     220557 E=     -417.5412168407 steps=  262 RMS= 0.88998E-03 Markov E=    -417.5412330     t=   878954.0
Qu     220558 E=     -417.9209722486 steps=  364 RMS= 0.70612E-03 Markov E=    -417.5412168     t=   878955.0
Qu     220559 E=     -408.2157389865 steps=  656 RMS= 0.81643E-03 Markov E=    -417.9209722     t=   878957.2
Qu     220560 E=     -415.8627057104 steps=  511 RMS= 0.73764E-03 Markov E=    -417.9209722     t=   878959.0
Qu     220561 E=     -417.0685519500 steps=  503 RMS= 0.92418E-03 Markov E=    -415.8627057     t=   878960.7
Qu     220562 E=     -410.6190604912 steps=  424 RMS= 0.92100E-03 Markov E=    -417.0685520     t=   878962.0
Qu     220563 E=     -417.0685382721 steps=  329 RMS= 0.79393E-03 Markov E=    -417.0685520     t=   878963.0
Qu     220564 E=     -413.5189205204 steps=  368 RMS= 0.85404E-03 Markov E=    -417.0685383     t=   878964.0
Qu     220565 E=     -417.0685365396 steps=  331 RMS= 0.92510E-03 Markov E=    -417.0685383     t=   878964.9
Qu     220566 E=     -421.2002724849 steps=  376 RMS= 0.76074E-03 Markov E=    -417.0685365     t=   878966.0
Qu     220567 E=     -421.2002607731 steps=  325 RMS= 0.82706E-03 Markov E=    -421.2002725     t=   878966.9
Qu     220568 E=     -420.5622974298 steps=  594 RMS= 0.79270E-03 Markov E=    -421.2002608     t=   878969.2
Qu     220569 E=     -379.2283422570 steps=  928 RMS= 0.78835E-03 Markov E=    -420.5622974     t=   878973.1
Qu     220570 E=     -420.5622873213 steps=  387 RMS= 0.88561E-03 Markov E=    -420.5622974     t=   878974.3
Qu     220571 E=     -419.3787018082 steps=  352 RMS= 0.85808E-03 Markov E=    -420.5622873     t=   878975.3
Qu     220572 E=     -416.3649173570 steps=  444 RMS= 0.66234E-03 Markov E=    -420.5622873     t=   878976.7
Qu     220573 E=     -413.0270128672 steps=  458 RMS= 0.83135E-03 Markov E=    -420.5622873     t=   878978.2
Qu     220574 E=     -420.5622640650 steps=  378 RMS= 0.85736E-03 Markov E=    -420.5622873     t=   878979.4
Qu     220575 E=     -399.1449836929 steps=  439 RMS= 0.88514E-03 Markov E=    -420.5622641     t=   878980.7
Qu     220576 E=     -420.5622564081 steps=  271 RMS= 0.88102E-03 Markov E=    -420.5622641     t=   878981.4
Qu     220577 E=     -416.3171118682 steps=  370 RMS= 0.84932E-03 Markov E=    -420.5622564     t=   878982.5
Qu     220578 E=     -422.5417824605 steps=  319 RMS= 0.90254E-03 Markov E=    -420.5622564     t=   878983.4
Qu     220579 E=     -402.3295258264 steps=  459 RMS= 0.96260E-03 Markov E=    -422.5417825     t=   878984.9
Qu     220580 E=     -422.5417782388 steps=  380 RMS= 0.85583E-03 Markov E=    -422.5417825     t=   878986.0
Qu     220581 E=     -420.5622972464 steps=  515 RMS= 0.80999E-03 Markov E=    -422.5417782     t=   878987.9
Qu     220582 E=     -421.2002634386 steps=  373 RMS= 0.96367E-03 Markov E=    -422.5417782     t=   878989.2
Qu     220583 E=     -422.5417758201 steps=  303 RMS= 0.92017E-03 Markov E=    -422.5417782     t=   878990.0
Qu     220584 E=     -403.5255490771 steps=  461 RMS= 0.85891E-03 Markov E=    -422.5417758     t=   878991.5
Qu     220585 E=     -422.5417732308 steps=  280 RMS= 0.93325E-03 Markov E=    -422.5417758     t=   878992.2
Qu     220586 E=     -416.2731869132 steps=  326 RMS= 0.95803E-03 Markov E=    -422.5417732     t=   878993.1
Qu     220587 E=     -404.1178376937 steps=  781 RMS= 0.92497E-03 Markov E=    -422.5417732     t=   878996.3
Qu     220588 E=     -422.5417775345 steps=  343 RMS= 0.84580E-03 Markov E=    -422.5417732     t=   878997.3
Qu     220589 E=     -418.4268435736 steps=  361 RMS= 0.94940E-03 Markov E=    -422.5417775     t=   878998.3
Qu     220590 E=     -422.5417716002 steps=  300 RMS= 0.95698E-03 Markov E=    -422.5417775     t=   878999.2
Qu     220591 E=     -405.0585328698 steps=  488 RMS= 0.97899E-03 Markov E=    -422.5417716     t=   879000.8
Qu     220592 E=     -422.5417716830 steps=  444 RMS= 0.95006E-03 Markov E=    -422.5417716     t=   879002.3
Qu     220593 E=     -417.9586365442 steps=  428 RMS= 0.80817E-03 Markov E=    -422.5417717     t=   879003.6
Qu     220594 E=     -416.0603371711 steps=  574 RMS= 0.85019E-03 Markov E=    -422.5417717     t=   879005.7
Qu     220595 E=     -420.2098269701 steps=  334 RMS= 0.76564E-03 Markov E=    -422.5417717     t=   879006.7
Qu     220596 E=     -407.2206195411 steps=  638 RMS= 0.80046E-03 Markov E=    -422.5417717     t=   879009.1
Qu     220597 E=     -416.8077356368 steps=  391 RMS= 0.91332E-03 Markov E=    -422.5417717     t=   879010.3
Qu     220598 E=     -422.5417742009 steps=  298 RMS= 0.88498E-03 Markov E=    -422.5417717     t=   879011.1
Qu     220599 E=     -408.5064860121 steps=  491 RMS= 0.88430E-03 Markov E=    -422.5417742     t=   879012.8
Qu     220600 E=     -396.4897129883 steps=  619 RMS= 0.99065E-03 Markov E=    -422.5417742     t=   879015.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     220601 E=     -422.5417625745 steps=  258 RMS= 0.99008E-03 Markov E=    -422.5417742     t=   879015.9
Qu     220602 E=     -409.3069391589 steps=  415 RMS= 0.70717E-03 Markov E=    -422.5417626     t=   879017.2
Qu     220603 E=     -416.8077518817 steps=  427 RMS= 0.94445E-03 Markov E=    -422.5417626     t=   879018.5
Qu     220604 E=     -407.6270722220 steps=  673 RMS= 0.98332E-03 Markov E=    -422.5417626     t=   879021.2
Qu     220605 E=     -420.2098247167 steps=  498 RMS= 0.99940E-03 Markov E=    -422.5417626     t=   879023.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220606  did not converge
Qu     220606 E=   414807.7295972560 steps= 7063 RMS= 0.52444E-02 Markov E=    -420.2098247     t=   879062.2
Qu     220607 E=     -408.5068242295 steps=  817 RMS= 0.98527E-03 Markov E=    -420.2098247     t=   879065.7
Qu     220608 E=     -400.2704477951 steps=  450 RMS= 0.95845E-03 Markov E=    -420.2098247     t=   879067.1
Qu     220609 E=     -420.2098213400 steps=  295 RMS= 0.91160E-03 Markov E=    -420.2098247     t=   879067.8
Qu     220610 E=     -418.7759672124 steps=  362 RMS= 0.99737E-03 Markov E=    -420.2098213     t=   879068.9
Qu     220611 E=     -413.0734917412 steps=  463 RMS= 0.94778E-03 Markov E=    -418.7759672     t=   879070.4
Qu     220612 E=     -419.3787225989 steps=  376 RMS= 0.84390E-03 Markov E=    -418.7759672     t=   879071.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220613  did not converge
Qu     220613 E=   557389.5388698167 steps=  107 RMS=  443.20     Markov E=    -419.3787226     t=   879072.5
TRP   2 in SEG  1 has undergone CA inversion. IICD=    15
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     220614 E=     -407.2474803885 steps=  429 RMS= 0.88617E-03 Markov E=    -419.3787226     t=   879073.8
Qu     220615 E=     -392.7353585651 steps=  665 RMS= 0.98941E-03 Markov E=    -419.3787226     t=   879076.5
Qu     220616 E=     -416.3648828895 steps=  330 RMS= 0.92367E-03 Markov E=    -419.3787226     t=   879077.4
Qu     220617 E=     -415.7238618268 steps=  396 RMS= 0.75210E-03 Markov E=    -419.3787226     t=   879078.7
Qu     220618 E=     -420.5622791410 steps=  299 RMS= 0.83931E-03 Markov E=    -419.3787226     t=   879079.5
Qu     220619 E=     -420.5622676867 steps=  275 RMS= 0.94226E-03 Markov E=    -420.5622791     t=   879080.2
Qu     220620 E=     -420.5622772830 steps=  314 RMS= 0.91412E-03 Markov E=    -420.5622677     t=   879081.1
Qu     220621 E=     -413.5898416253 steps=  473 RMS= 0.99297E-03 Markov E=    -420.5622773     t=   879082.6
Qu     220622 E=     -415.1413219870 steps=  492 RMS= 0.80545E-03 Markov E=    -420.5622773     t=   879084.3
Qu     220623 E=     -418.0120110163 steps=  361 RMS= 0.85994E-03 Markov E=    -420.5622773     t=   879085.4
Qu     220624 E=     -406.4136574424 steps=  402 RMS= 0.85831E-03 Markov E=    -420.5622773     t=   879086.6
Qu     220625 E=     -402.0332898173 steps=  504 RMS= 0.92969E-03 Markov E=    -420.5622773     t=   879088.4
Qu     220626 E=     -420.5622879923 steps=  306 RMS= 0.93156E-03 Markov E=    -420.5622773     t=   879089.2
Qu     220627 E=     -419.3787111829 steps=  337 RMS= 0.76251E-03 Markov E=    -420.5622880     t=   879090.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220628  did not converge
Qu     220628 E=  1033939.8233558330 steps= 9697 RMS= 0.33528E-01 Markov E=    -420.5622880     t=   879144.2
Qu     220629 E=     -417.3214499440 steps=  405 RMS= 0.96972E-03 Markov E=    -420.5622880     t=   879145.4
Qu     220630 E=     -417.9209287546 steps=  271 RMS= 0.93921E-03 Markov E=    -420.5622880     t=   879146.1
Qu     220631 E=     -413.0270282189 steps=  381 RMS= 0.80698E-03 Markov E=    -420.5622880     t=   879147.2
Qu     220632 E=     -413.4809839752 steps=  365 RMS= 0.98328E-03 Markov E=    -420.5622880     t=   879148.3
Qu     220633 E=     -420.5622736174 steps=  326 RMS= 0.97772E-03 Markov E=    -420.5622880     t=   879149.2
Qu     220634 E=     -420.5622748361 steps=  501 RMS= 0.99665E-03 Markov E=    -420.5622736     t=   879150.9
Qu     220635 E=     -390.7450808459 steps=  629 RMS= 0.97921E-03 Markov E=    -420.5622748     t=   879153.3
Qu     220636 E=     -403.0091361253 steps=  448 RMS= 0.98768E-03 Markov E=    -420.5622748     t=   879154.7
Qu     220637 E=     -421.4013064420 steps=  332 RMS= 0.89309E-03 Markov E=    -420.5622748     t=   879155.6
Qu     220638 E=     -421.4013072501 steps=  275 RMS= 0.90659E-03 Markov E=    -421.4013064     t=   879156.4
Qu     220639 E=     -418.7031204356 steps=  392 RMS= 0.61777E-03 Markov E=    -421.4013073     t=   879157.5
Qu     220640 E=     -393.9491588091 steps=  397 RMS= 0.97744E-03 Markov E=    -418.7031204     t=   879158.8
Qu     220641 E=     -413.6140322516 steps=  455 RMS= 0.85049E-03 Markov E=    -418.7031204     t=   879160.2
Qu     220642 E=     -418.7030765461 steps=  385 RMS= 0.98221E-03 Markov E=    -418.7031204     t=   879161.4
Qu     220643 E=     -418.7031168890 steps=  355 RMS= 0.90535E-03 Markov E=    -418.7030765     t=   879162.4
Qu     220644 E=     -417.2322399659 steps=  382 RMS= 0.96874E-03 Markov E=    -418.7031169     t=   879163.5
Qu     220645 E=     -416.8586329565 steps=  375 RMS= 0.76263E-03 Markov E=    -417.2322400     t=   879164.6
Qu     220646 E=     -413.8702585163 steps=  424 RMS= 0.94419E-03 Markov E=    -416.8586330     t=   879166.0
Qu     220647 E=     -415.5776448549 steps=  299 RMS= 0.88902E-03 Markov E=    -416.8586330     t=   879166.7
Qu     220648 E=     -414.9094055308 steps=  380 RMS= 0.99637E-03 Markov E=    -416.8586330     t=   879167.9
Qu     220649 E=     -416.1451066458 steps=  391 RMS= 0.82338E-03 Markov E=    -416.8586330     t=   879169.1
Qu     220650 E=     -416.8586533474 steps=  318 RMS= 0.87231E-03 Markov E=    -416.1451066     t=   879169.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     220651 E=     -420.3232166362 steps=  366 RMS= 0.84316E-03 Markov E=    -416.8586533     t=   879171.0
Qu     220652 E=     -420.3232177065 steps=  325 RMS= 0.98716E-03 Markov E=    -420.3232166     t=   879171.9
Qu     220653 E=     -397.1689850316 steps=  519 RMS= 0.78591E-03 Markov E=    -420.3232177     t=   879173.7
Qu     220654 E=     -410.8420513681 steps=  584 RMS= 0.98937E-03 Markov E=    -420.3232177     t=   879175.8
Qu     220655 E=     -420.3232241340 steps=  321 RMS= 0.99013E-03 Markov E=    -420.3232177     t=   879176.7
Qu     220656 E=     -418.7030726830 steps=  314 RMS= 0.98311E-03 Markov E=    -420.3232241     t=   879177.6
Qu     220657 E=     -401.3238857418 steps=  501 RMS= 0.96450E-03 Markov E=    -418.7030727     t=   879179.3
Qu     220658 E=     -418.7031130850 steps=  424 RMS= 0.89046E-03 Markov E=    -418.7030727     t=   879180.7
Qu     220659 E=     -418.7031195436 steps=  353 RMS= 0.94833E-03 Markov E=    -418.7031131     t=   879181.7
Qu     220660 E=     -418.7031139203 steps=  338 RMS= 0.87787E-03 Markov E=    -418.7031195     t=   879182.6
Qu     220661 E=     -411.1545313330 steps=  382 RMS= 0.90897E-03 Markov E=    -418.7031139     t=   879183.8
Qu     220662 E=     -418.9447471406 steps=  384 RMS= 0.74507E-03 Markov E=    -418.7031139     t=   879184.9
Qu     220663 E=     -383.3126289801 steps=  757 RMS= 0.91758E-03 Markov E=    -418.9447471     t=   879188.0
Qu     220664 E=     -418.9447149731 steps=  379 RMS= 0.92760E-03 Markov E=    -418.9447471     t=   879189.1
Qu     220665 E=     -406.9792402953 steps=  486 RMS= 0.98307E-03 Markov E=    -418.9447150     t=   879190.8
Qu     220666 E=     -404.6401144746 steps=  673 RMS= 0.87048E-03 Markov E=    -418.9447150     t=   879193.4
Qu     220667 E=     -418.9447026599 steps=  487 RMS= 0.99645E-03 Markov E=    -418.9447150     t=   879195.1
Qu     220668 E=     -402.8972762383 steps=  794 RMS= 0.87147E-03 Markov E=    -418.9447027     t=   879198.4
Qu     220669 E=     -418.9447387436 steps=  390 RMS= 0.81545E-03 Markov E=    -418.9447027     t=   879199.5
Qu     220670 E=     -418.9447468471 steps=  506 RMS= 0.97434E-03 Markov E=    -418.9447387     t=   879201.3
Qu     220671 E=     -418.9447341727 steps=  276 RMS= 0.85157E-03 Markov E=    -418.9447468     t=   879202.0
Qu     220672 E=     -415.8603616882 steps=  331 RMS= 0.82054E-03 Markov E=    -418.9447342     t=   879202.9
Qu     220673 E=     -409.4146688049 steps=  649 RMS= 0.98607E-03 Markov E=    -418.9447342     t=   879205.5
Qu     220674 E=     -418.9447513222 steps=  388 RMS= 0.95706E-03 Markov E=    -418.9447342     t=   879206.6
Qu     220675 E=     -418.2199267129 steps=  330 RMS= 0.96519E-03 Markov E=    -418.9447513     t=   879207.5
Qu     220676 E=     -414.3729697369 steps=  344 RMS= 0.88268E-03 Markov E=    -418.2199267     t=   879208.5
Qu     220677 E=     -419.9552435408 steps=  330 RMS= 0.99661E-03 Markov E=    -418.2199267     t=   879209.4
Qu     220678 E=     -419.9552510056 steps=  328 RMS= 0.83233E-03 Markov E=    -419.9552435     t=   879210.3
Qu     220679 E=     -421.1205178647 steps=  309 RMS= 0.99527E-03 Markov E=    -419.9552510     t=   879211.2
Qu     220680 E=     -416.3500126535 steps=  778 RMS= 0.78856E-03 Markov E=    -421.1205179     t=   879214.4
Qu     220681 E=     -414.9491173313 steps=  466 RMS= 0.99445E-03 Markov E=    -421.1205179     t=   879216.0
Qu     220682 E=     -425.9963816405 steps=  306 RMS= 0.95501E-03 Markov E=    -421.1205179     t=   879216.8
Qu     220683 E=     -415.2190107636 steps=  545 RMS= 0.69812E-03 Markov E=    -425.9963816     t=   879218.7
Qu     220684 E=     -425.9963828915 steps=  318 RMS= 0.96099E-03 Markov E=    -425.9963816     t=   879219.6
Qu     220685 E=     -415.2190094250 steps=  492 RMS= 0.85037E-03 Markov E=    -425.9963829     t=   879221.3
Qu     220686 E=     -410.0242221792 steps=  502 RMS= 0.94205E-03 Markov E=    -425.9963829     t=   879223.0
Qu     220687 E=     -412.1247009600 steps=  520 RMS= 0.99758E-03 Markov E=    -425.9963829     t=   879224.8
Qu     220688 E=     -418.5477970502 steps=  343 RMS= 0.87554E-03 Markov E=    -425.9963829     t=   879225.8
Qu     220689 E=     -425.9963751387 steps=  305 RMS= 0.99647E-03 Markov E=    -425.9963829     t=   879226.6
Qu     220690 E=     -407.8084750315 steps=  385 RMS= 0.70177E-03 Markov E=    -425.9963751     t=   879227.7
Qu     220691 E=     -409.9272407573 steps=  742 RMS= 0.71316E-03 Markov E=    -425.9963751     t=   879230.8
Qu     220692 E=     -418.4483894491 steps=  295 RMS= 0.74290E-03 Markov E=    -425.9963751     t=   879231.6
Qu     220693 E=     -419.3274414899 steps=  484 RMS= 0.93100E-03 Markov E=    -425.9963751     t=   879233.2
Qu     220694 E=     -407.5082367826 steps=  479 RMS= 0.92040E-03 Markov E=    -425.9963751     t=   879234.8
Qu     220695 E=     -415.2189997328 steps=  593 RMS= 0.95562E-03 Markov E=    -425.9963751     t=   879237.0
Qu     220696 E=     -420.4876878974 steps=  350 RMS= 0.81611E-03 Markov E=    -425.9963751     t=   879238.0
Qu     220697 E=     -425.9963864177 steps=  311 RMS= 0.96001E-03 Markov E=    -425.9963751     t=   879238.9
Qu     220698 E=     -412.4294747259 steps=  577 RMS= 0.93774E-03 Markov E=    -425.9963864     t=   879241.0
Qu     220699 E=     -413.6101904448 steps=  347 RMS= 0.86918E-03 Markov E=    -425.9963864     t=   879241.9
Qu     220700 E=     -424.2835676426 steps=  330 RMS= 0.98479E-03 Markov E=    -425.9963864     t=   879242.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     220701 E=     -414.3629434277 steps=  335 RMS= 0.87312E-03 Markov E=    -424.2835676     t=   879243.8
Qu     220702 E=     -418.8804858979 steps=  485 RMS= 0.85760E-03 Markov E=    -424.2835676     t=   879245.5
Qu     220703 E=     -417.7066031999 steps=  353 RMS= 0.78329E-03 Markov E=    -424.2835676     t=   879246.5
Qu     220704 E=     -401.5924860096 steps=  478 RMS= 0.80118E-03 Markov E=    -424.2835676     t=   879248.1
Qu     220705 E=     -406.5493903512 steps=  396 RMS= 0.84379E-03 Markov E=    -424.2835676     t=   879249.3
Qu     220706 E=     -407.4207895352 steps=  831 RMS= 0.90514E-03 Markov E=    -424.2835676     t=   879252.7
Qu     220707 E=     -397.9782381876 steps=  530 RMS= 0.95818E-03 Markov E=    -424.2835676     t=   879254.6
Qu     220708 E=     -418.5478062066 steps=  346 RMS= 0.98460E-03 Markov E=    -424.2835676     t=   879255.6
Qu     220709 E=     -392.7303952546 steps=  661 RMS= 0.98961E-03 Markov E=    -424.2835676     t=   879258.2
Qu     220710 E=     -410.3991957710 steps=  595 RMS= 0.80417E-03 Markov E=    -424.2835676     t=   879260.4
Qu     220711 E=     -424.2835677318 steps=  282 RMS= 0.96380E-03 Markov E=    -424.2835676     t=   879261.1
Qu     220712 E=     -422.1730311128 steps=  416 RMS= 0.89185E-03 Markov E=    -424.2835677     t=   879262.4
Qu     220713 E=     -424.2835655997 steps=  303 RMS= 0.86591E-03 Markov E=    -424.2835677     t=   879263.3
Qu     220714 E=     -413.5717631396 steps=  410 RMS= 0.96278E-03 Markov E=    -424.2835656     t=   879264.5
WARNING - Quench  220715  did not converge
Qu     220715 E=  1808436.4864888590 steps=10000 RMS= 0.17693     Markov E=    -424.2835656     t=   879319.6
Qu     220716 E=     -418.8804786988 steps=  331 RMS= 0.97382E-03 Markov E=    -424.2835656     t=   879320.5
Qu     220717 E=     -417.7065906162 steps=  358 RMS= 0.90482E-03 Markov E=    -424.2835656     t=   879321.6
Qu     220718 E=     -419.4949151851 steps=  374 RMS= 0.94478E-03 Markov E=    -424.2835656     t=   879322.7
Qu     220719 E=     -414.0976919440 steps=  453 RMS= 0.92079E-03 Markov E=    -424.2835656     t=   879324.1
Qu     220720 E=     -416.0555983996 steps=  373 RMS= 0.96999E-03 Markov E=    -424.2835656     t=   879325.2
Qu     220721 E=     -414.3788623477 steps=  384 RMS= 0.88579E-03 Markov E=    -424.2835656     t=   879326.4
Qu     220722 E=     -422.7800086327 steps=  319 RMS= 0.96637E-03 Markov E=    -424.2835656     t=   879327.2
Qu     220723 E=     -415.2189873696 steps=  462 RMS= 0.83800E-03 Markov E=    -424.2835656     t=   879328.7
Qu     220724 E=     -405.7644613258 steps=  341 RMS= 0.87490E-03 Markov E=    -424.2835656     t=   879329.7
Qu     220725 E=     -424.2835662902 steps=  269 RMS= 0.92647E-03 Markov E=    -424.2835656     t=   879330.4
Qu     220726 E=     -408.7610782138 steps=  558 RMS= 0.92643E-03 Markov E=    -424.2835663     t=   879332.4
Qu     220727 E=     -399.5368052620 steps=  795 RMS= 0.83183E-03 Markov E=    -424.2835663     t=   879335.7
Qu     220728 E=     -415.2190000922 steps=  463 RMS= 0.81260E-03 Markov E=    -424.2835663     t=   879337.2
Qu     220729 E=     -419.3274378370 steps=  397 RMS= 0.96760E-03 Markov E=    -424.2835663     t=   879338.4
Qu     220730 E=     -420.4876804089 steps=  358 RMS= 0.82774E-03 Markov E=    -424.2835663     t=   879339.5
Qu     220731 E=     -418.8436819754 steps=  340 RMS= 0.96389E-03 Markov E=    -424.2835663     t=   879340.4
Qu     220732 E=     -414.1908112411 steps=  433 RMS= 0.97551E-03 Markov E=    -424.2835663     t=   879341.8
Qu     220733 E=     -410.3991764755 steps=  813 RMS= 0.95720E-03 Markov E=    -424.2835663     t=   879345.2
Qu     220734 E=     -402.8595792411 steps=  573 RMS= 0.99698E-03 Markov E=    -424.2835663     t=   879347.3
Qu     220735 E=     -425.9963900098 steps=  286 RMS= 0.94693E-03 Markov E=    -424.2835663     t=   879348.1
Qu     220736 E=     2955.5690789572 steps=  818 RMS= 0.83460E-03 Markov E=    -425.9963900     t=   879351.6
Qu     220737 E=     -418.4483934104 steps=  325 RMS= 0.98217E-03 Markov E=    -425.9963900     t=   879352.5
Qu     220738 E=     -412.4294704344 steps=  433 RMS= 0.84087E-03 Markov E=    -425.9963900     t=   879353.8
Qu     220739 E=     -419.3274195184 steps=  360 RMS= 0.98505E-03 Markov E=    -425.9963900     t=   879354.9
Qu     220740 E=     -417.6119178921 steps=  330 RMS= 0.98356E-03 Markov E=    -425.9963900     t=   879355.8
Qu     220741 E=     -406.8172138184 steps=  389 RMS= 0.98805E-03 Markov E=    -425.9963900     t=   879357.0
Qu     220742 E=     -409.2039706690 steps=  343 RMS= 0.94973E-03 Markov E=    -425.9963900     t=   879357.9
Qu     220743 E=     -418.4483991445 steps=  319 RMS= 0.95825E-03 Markov E=    -425.9963900     t=   879358.8
Qu     220744 E=     -419.3273956785 steps=  337 RMS= 0.74546E-03 Markov E=    -425.9963900     t=   879359.7
Qu     220745 E=     -419.4949217275 steps=  361 RMS= 0.71132E-03 Markov E=    -425.9963900     t=   879360.8
Qu     220746 E=     -389.3066148711 steps=  620 RMS= 0.75065E-03 Markov E=    -425.9963900     t=   879363.2
Qu     220747 E=     -414.9973003487 steps=  379 RMS= 0.95093E-03 Markov E=    -425.9963900     t=   879364.3
Qu     220748 E=     -390.0283913107 steps=  859 RMS= 0.42841E-03 Markov E=    -425.9963900     t=   879367.9
Qu     220749 E=     -411.5305943699 steps=  379 RMS= 0.94938E-03 Markov E=    -425.9963900     t=   879369.0
Qu     220750 E=     -413.4503399382 steps=  320 RMS= 0.92939E-03 Markov E=    -425.9963900     t=   879369.8
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     220751 E=     -401.6198727578 steps=  434 RMS= 0.99916E-03 Markov E=    -425.9963900     t=   879371.1
Qu     220752 E=     -415.9707079641 steps=  851 RMS= 0.71313E-03 Markov E=    -425.9963900     t=   879374.1
Qu     220753 E=     -415.2190081324 steps=  631 RMS= 0.95764E-03 Markov E=    -425.9963900     t=   879376.2
Qu     220754 E=     -419.4949118297 steps=  382 RMS= 0.92035E-03 Markov E=    -425.9963900     t=   879377.3
Qu     220755 E=     -416.6100738685 steps=  358 RMS= 0.96937E-03 Markov E=    -425.9963900     t=   879378.2
Qu     220756 E=     -416.0053442819 steps=  410 RMS= 0.95963E-03 Markov E=    -425.9963900     t=   879379.3
Qu     220757 E=     -417.5696429615 steps=  330 RMS= 0.99664E-03 Markov E=    -425.9963900     t=   879380.2
Qu     220758 E=     -413.5783785692 steps=  299 RMS= 0.78372E-03 Markov E=    -425.9963900     t=   879380.9
Qu     220759 E=     -405.4102077235 steps= 1145 RMS= 0.89996E-03 Markov E=    -425.9963900     t=   879385.2
Qu     220760 E=     -407.3236897376 steps=  497 RMS= 0.70343E-03 Markov E=    -425.9963900     t=   879386.7
Qu     220761 E=     -425.9963797924 steps=  268 RMS= 0.90877E-03 Markov E=    -425.9963900     t=   879387.4
Qu     220762 E=     -407.5082111251 steps=  389 RMS= 0.89567E-03 Markov E=    -425.9963798     t=   879388.4
Qu     220763 E=     -408.1047817632 steps=  652 RMS= 0.68402E-03 Markov E=    -425.9963798     t=   879390.6
Qu     220764 E=     -418.9026180070 steps=  577 RMS= 0.53230E-03 Markov E=    -425.9963798     t=   879392.5
Qu     220765 E=     -418.6015339006 steps=  471 RMS= 0.98612E-03 Markov E=    -425.9963798     t=   879393.9
Qu     220766 E=     -419.3274380994 steps=  461 RMS= 0.99533E-03 Markov E=    -425.9963798     t=   879395.3
Qu     220767 E=     -418.9026116139 steps=  478 RMS= 0.94616E-03 Markov E=    -425.9963798     t=   879396.7
Qu     220768 E=     -412.4715731214 steps=  480 RMS= 0.95222E-03 Markov E=    -425.9963798     t=   879398.1
Qu     220769 E=     -413.4503331875 steps=  268 RMS= 0.94356E-03 Markov E=    -425.9963798     t=   879398.7
Qu     220770 E=     -425.9963550218 steps=  272 RMS= 0.90191E-03 Markov E=    -425.9963798     t=   879399.4
Qu     220771 E=     -422.2642409965 steps=  309 RMS= 0.94355E-03 Markov E=    -425.9963550     t=   879400.2
WARNING - Quench  220772  did not converge
Qu     220772 E=  1027414.3160155240 steps=10000 RMS= 0.26123     Markov E=    -425.9963550     t=   879445.2
Qu     220773 E=     -407.5082254682 steps=  419 RMS= 0.99929E-03 Markov E=    -425.9963550     t=   879446.4
Qu     220774 E=     -415.2189996763 steps=  613 RMS= 0.81019E-03 Markov E=    -425.9963550     t=   879448.4
Qu     220775 E=     -416.0049437395 steps=  395 RMS= 0.86049E-03 Markov E=    -425.9963550     t=   879449.4
Qu     220776 E=     -416.0053542707 steps=  374 RMS= 0.82386E-03 Markov E=    -425.9963550     t=   879450.4
Qu     220777 E=     -412.1247148964 steps=  514 RMS= 0.66404E-03 Markov E=    -425.9963550     t=   879452.0
Qu     220778 E=     -419.3274265094 steps=  317 RMS= 0.95887E-03 Markov E=    -425.9963550     t=   879452.8
Qu     220779 E=     -425.9963806491 steps=  288 RMS= 0.82654E-03 Markov E=    -425.9963550     t=   879453.5
Qu     220780 E=     -419.4949158445 steps=  410 RMS= 0.92961E-03 Markov E=    -425.9963806     t=   879454.7
Qu     220781 E=     -418.4483945662 steps=  354 RMS= 0.70769E-03 Markov E=    -425.9963806     t=   879455.6
Qu     220782 E=     -416.0049385473 steps=  340 RMS= 0.79332E-03 Markov E=    -425.9963806     t=   879456.5
Qu     220783 E=     -419.3274289821 steps=  500 RMS= 0.83320E-03 Markov E=    -425.9963806     t=   879458.0
Qu     220784 E=     -418.6384089072 steps=  304 RMS= 0.98892E-03 Markov E=    -425.9963806     t=   879458.8
Qu     220785 E=     -415.6407230225 steps=  368 RMS= 0.92306E-03 Markov E=    -425.9963806     t=   879459.7
Qu     220786 E=     -408.7199725952 steps=  794 RMS= 0.97497E-03 Markov E=    -425.9963806     t=   879462.5
Qu     220787 E=     -419.3274337312 steps=  413 RMS= 0.94881E-03 Markov E=    -425.9963806     t=   879463.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220788  did not converge
Qu     220788 E=   406082.1885112837 steps= 7502 RMS= 0.29993E-02 Markov E=    -425.9963806     t=   879497.2
Qu     220789 E=     -416.0049471030 steps=  366 RMS= 0.83641E-03 Markov E=    -425.9963806     t=   879498.2
Qu     220790 E=     -398.7778510089 steps=  625 RMS= 0.77781E-03 Markov E=    -425.9963806     t=   879500.2
Qu     220791 E=     -411.0991730414 steps=  969 RMS= 0.85482E-03 Markov E=    -425.9963806     t=   879503.8
Qu     220792 E=     -425.9963800758 steps=  278 RMS= 0.78989E-03 Markov E=    -425.9963806     t=   879504.5
Qu     220793 E=     -418.2400504838 steps=  347 RMS= 0.96027E-03 Markov E=    -425.9963801     t=   879505.4
Qu     220794 E=     -425.9963765899 steps=  301 RMS= 0.82592E-03 Markov E=    -425.9963801     t=   879506.2
Qu     220795 E=     -399.4715566718 steps=  816 RMS= 0.70526E-03 Markov E=    -425.9963766     t=   879509.1
Qu     220796 E=     -419.3274400655 steps=  374 RMS= 0.85499E-03 Markov E=    -425.9963766     t=   879510.1
Qu     220797 E=     -422.2642552421 steps=  297 RMS= 0.91378E-03 Markov E=    -425.9963766     t=   879510.8
Qu     220798 E=     -415.2190108417 steps=  488 RMS= 0.78886E-03 Markov E=    -425.9963766     t=   879512.3
Qu     220799 E=     -422.2642634016 steps=  290 RMS= 0.72614E-03 Markov E=    -425.9963766     t=   879513.0
Qu     220800 E=     -415.2189895396 steps=  419 RMS= 0.70756E-03 Markov E=    -425.9963766     t=   879514.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     220801 E=     -419.3274263155 steps=  330 RMS= 0.89729E-03 Markov E=    -425.9963766     t=   879515.1
Qu     220802 E=     -416.0053545708 steps=  384 RMS= 0.86671E-03 Markov E=    -425.9963766     t=   879516.1
Qu     220803 E=     -422.2642354618 steps=  288 RMS= 0.99416E-03 Markov E=    -425.9963766     t=   879516.8
Qu     220804 E=     -418.2805255977 steps=  725 RMS= 0.83223E-03 Markov E=    -425.9963766     t=   879519.4
Qu     220805 E=     -415.2606538377 steps=  910 RMS= 0.88293E-03 Markov E=    -425.9963766     t=   879522.6
Qu     220806 E=     -373.8697867565 steps=  924 RMS= 0.78360E-03 Markov E=    -425.9963766     t=   879525.9
Qu     220807 E=     -413.5783826863 steps=  393 RMS= 0.88479E-03 Markov E=    -425.9963766     t=   879527.0
Qu     220808 E=     -407.8084600111 steps=  377 RMS= 0.92612E-03 Markov E=    -425.9963766     t=   879528.0
Qu     220809 E=     -419.3274265362 steps=  329 RMS= 0.96751E-03 Markov E=    -425.9963766     t=   879528.9
Qu     220810 E=     -402.5003450987 steps=  676 RMS= 0.65059E-03 Markov E=    -425.9963766     t=   879531.1
Qu     220811 E=     -418.3543671652 steps=  378 RMS= 0.98400E-03 Markov E=    -425.9963766     t=   879532.1
Qu     220812 E=     -419.3274076310 steps=  391 RMS= 0.89912E-03 Markov E=    -425.9963766     t=   879533.2
Qu     220813 E=     -392.7910674508 steps= 1222 RMS= 0.94738E-03 Markov E=    -425.9963766     t=   879537.9
Qu     220814 E=     -425.9963664557 steps=  287 RMS= 0.94144E-03 Markov E=    -425.9963766     t=   879538.6
Qu     220815 E=     -419.4949125102 steps=  518 RMS= 0.70332E-03 Markov E=    -425.9963665     t=   879540.2
Qu     220816 E=     -417.3280703389 steps=  340 RMS= 0.91766E-03 Markov E=    -419.4949125     t=   879541.1
Qu     220817 E=     -409.7583400614 steps=  395 RMS= 0.62118E-03 Markov E=    -419.4949125     t=   879542.2
Qu     220818 E=     -419.4948958077 steps=  313 RMS= 0.88795E-03 Markov E=    -419.4949125     t=   879542.9
Qu     220819 E=     -412.3794673463 steps=  644 RMS= 0.99028E-03 Markov E=    -419.4948958     t=   879545.1
Qu     220820 E=     -410.5422093140 steps=  411 RMS= 0.88078E-03 Markov E=    -419.4948958     t=   879546.3
Qu     220821 E=     -418.9026070527 steps=  402 RMS= 0.99982E-03 Markov E=    -419.4948958     t=   879547.4
Qu     220822 E=     -419.3274328585 steps=  399 RMS= 0.87800E-03 Markov E=    -418.9026071     t=   879548.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220823  did not converge
Qu     220823 E=   403024.4758185973 steps= 5633 RMS= 0.66744E-02 Markov E=    -419.3274329     t=   879573.9
Qu     220824 E=     -419.3274314765 steps=  339 RMS= 0.89569E-03 Markov E=    -419.3274329     t=   879574.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220825  did not converge
Qu     220825 E=   607282.6489884915 steps=  257 RMS=  1245.1     Markov E=    -419.3274315     t=   879575.9
TRP  11 in SEG  1 has undergone CA inversion. IICD=   120
  mc> CHIRALITY CHECK FAILED - discarding structure
Qu     220826 E=     -419.3274217451 steps=  393 RMS= 0.96960E-03 Markov E=    -419.3274315     t=   879576.9
Qu     220827 E=     -413.4503448917 steps=  360 RMS= 0.99995E-03 Markov E=    -419.3274217     t=   879577.9
Qu     220828 E=     -417.2988432068 steps=  502 RMS= 0.82326E-03 Markov E=    -419.3274217     t=   879579.4
Qu     220829 E=     -422.1730093677 steps=  399 RMS= 0.99866E-03 Markov E=    -419.3274217     t=   879580.5
Qu     220830 E=     -416.0053455288 steps=  454 RMS= 0.98306E-03 Markov E=    -422.1730094     t=   879581.8
Qu     220831 E=     -422.1729837356 steps=  337 RMS= 0.86898E-03 Markov E=    -422.1730094     t=   879582.7
WARNING - Quench  220832  did not converge
Qu     220832 E=   415021.7280206143 steps=10000 RMS= 0.11674     Markov E=    -422.1729837     t=   879627.5
Qu     220833 E=     -419.3274326844 steps=  502 RMS= 0.83131E-03 Markov E=    -422.1729837     t=   879629.0
Qu     220834 E=     -415.2189397846 steps=  408 RMS= 0.95413E-03 Markov E=    -422.1729837     t=   879630.2
Qu     220835 E=     -422.1729987407 steps=  295 RMS= 0.85487E-03 Markov E=    -422.1729837     t=   879630.9
Qu     220836 E=     -422.1729881941 steps=  430 RMS= 0.92722E-03 Markov E=    -422.1729987     t=   879632.1
Qu     220837 E=     -416.0053360310 steps=  504 RMS= 0.99189E-03 Markov E=    -422.1729882     t=   879633.7
Qu     220838 E=     -403.0091515752 steps=  509 RMS= 0.94789E-03 Markov E=    -422.1729882     t=   879635.2
Qu     220839 E=     -412.1247008386 steps=  473 RMS= 0.86591E-03 Markov E=    -422.1729882     t=   879636.6
Qu     220840 E=     -416.3658483725 steps=  449 RMS= 0.79428E-03 Markov E=    -422.1729882     t=   879637.9
Qu     220841 E=     -401.6227363877 steps=  730 RMS= 0.83531E-03 Markov E=    -422.1729882     t=   879640.4
Qu     220842 E=     -416.0053466157 steps=  513 RMS= 0.88256E-03 Markov E=    -422.1729882     t=   879641.9
Qu     220843 E=     -417.9899769572 steps=  409 RMS= 0.96789E-03 Markov E=    -422.1729882     t=   879643.1
Qu     220844 E=     -420.4263223308 steps=  444 RMS= 0.85050E-03 Markov E=    -422.1729882     t=   879644.4
Qu     220845 E=     -416.3658717046 steps=  376 RMS= 0.84770E-03 Markov E=    -422.1729882     t=   879645.4
Qu     220846 E=     -390.1805361369 steps= 1108 RMS= 0.89645E-03 Markov E=    -422.1729882     t=   879649.5
Qu     220847 E=     -420.5540182501 steps=  540 RMS= 0.91536E-03 Markov E=    -422.1729882     t=   879651.2
Qu     220848 E=     -420.5540897292 steps=  393 RMS= 0.92974E-03 Markov E=    -422.1729882     t=   879652.3
Qu     220849 E=     -414.1291231834 steps=  409 RMS= 0.86156E-03 Markov E=    -422.1729882     t=   879653.4
Qu     220850 E=     2970.1089692994 steps=  624 RMS= 0.93955E-03 Markov E=    -422.1729882     t=   879655.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     220851 E=     -384.4650103648 steps=  634 RMS= 0.91421E-03 Markov E=    -422.1729882     t=   879657.4
Qu     220852 E=     -420.9567008773 steps=  975 RMS= 0.97131E-03 Markov E=    -422.1729882     t=   879660.9
WARNING - Quench  220853  did not converge
Qu     220853 E=   414808.2112285417 steps=10000 RMS= 0.74820     Markov E=    -422.1729882     t=   879706.2
Qu     220854 E=     -419.5602145227 steps=  521 RMS= 0.97491E-03 Markov E=    -422.1729882     t=   879707.8
Qu     220855 E=     -408.9667585795 steps=  501 RMS= 0.98657E-03 Markov E=    -422.1729882     t=   879709.3
Qu     220856 E=     -413.6946448881 steps=  396 RMS= 0.71481E-03 Markov E=    -422.1729882     t=   879710.4
Qu     220857 E=     -412.7921284701 steps=  326 RMS= 0.80274E-03 Markov E=    -422.1729882     t=   879711.2
Qu     220858 E=     -407.5080388362 steps=  641 RMS= 0.79459E-03 Markov E=    -422.1729882     t=   879713.3
Qu     220859 E=     -422.1729171046 steps=  418 RMS= 0.99041E-03 Markov E=    -422.1729882     t=   879714.5
Qu     220860 E=     -419.3274312817 steps=  557 RMS= 0.92639E-03 Markov E=    -422.1729171     t=   879716.3
Qu     220861 E=     -413.5699080303 steps= 1120 RMS= 0.91478E-03 Markov E=    -422.1729171     t=   879720.6
Qu     220862 E=     -417.1246318367 steps=  397 RMS= 0.72691E-03 Markov E=    -422.1729171     t=   879721.7
Qu     220863 E=     -409.9271727888 steps=  978 RMS= 0.93521E-03 Markov E=    -422.1729171     t=   879725.3
Qu     220864 E=     -415.4677950243 steps=  364 RMS= 0.96296E-03 Markov E=    -422.1729171     t=   879726.3
Qu     220865 E=     -422.1729996156 steps=  293 RMS= 0.96904E-03 Markov E=    -422.1729171     t=   879727.1
Qu     220866 E=     -415.2189805009 steps=  619 RMS= 0.76747E-03 Markov E=    -422.1729996     t=   879729.1
Qu     220867 E=     -415.2190016320 steps=  539 RMS= 0.99053E-03 Markov E=    -422.1729996     t=   879731.1
Qu     220868 E=     -417.1935833570 steps=  401 RMS= 0.83657E-03 Markov E=    -422.1729996     t=   879732.3
Qu     220869 E=     -409.9172485095 steps=  446 RMS= 0.98457E-03 Markov E=    -417.1935834     t=   879733.7
Qu     220870 E=     -422.1729974187 steps=  318 RMS= 0.84514E-03 Markov E=    -417.1935834     t=   879734.6
Qu     220871 E=     -422.6096633045 steps=  339 RMS= 0.98143E-03 Markov E=    -422.1729974     t=   879735.5
Qu     220872 E=     -384.5360631394 steps=  363 RMS= 0.98625E-03 Markov E=    -422.6096633     t=   879736.6
Qu     220873 E=     -419.5602244751 steps=  382 RMS= 0.97249E-03 Markov E=    -422.6096633     t=   879737.7
Qu     220874 E=     -412.1247040834 steps=  458 RMS= 0.97960E-03 Markov E=    -422.6096633     t=   879739.2
Qu     220875 E=     -422.6096592664 steps=  289 RMS= 0.83758E-03 Markov E=    -422.6096633     t=   879739.9
Qu     220876 E=     -422.6096540451 steps=  330 RMS= 0.95325E-03 Markov E=    -422.6096593     t=   879740.9
Qu     220877 E=     -419.5601546276 steps=  606 RMS= 0.94481E-03 Markov E=    -422.6096540     t=   879743.2
Qu     220878 E=     -417.9418016634 steps=  354 RMS= 0.83521E-03 Markov E=    -422.6096540     t=   879744.2
Qu     220879 E=     -422.6096438890 steps=  472 RMS= 0.91001E-03 Markov E=    -422.6096540     t=   879745.8
Qu     220880 E=     -415.0154443246 steps=  402 RMS= 0.87042E-03 Markov E=    -422.6096439     t=   879747.0
Qu     220881 E=     -417.5005949904 steps=  444 RMS= 0.75628E-03 Markov E=    -422.6096439     t=   879748.4
Qu     220882 E=     -422.6096497582 steps=  340 RMS= 0.83001E-03 Markov E=    -422.6096439     t=   879749.4
Qu     220883 E=     -422.6096340246 steps=  338 RMS= 0.94172E-03 Markov E=    -422.6096498     t=   879750.3
Qu     220884 E=     -414.9731168245 steps=  439 RMS= 0.96926E-03 Markov E=    -422.6096340     t=   879751.7
Qu     220885 E=     -416.4661064970 steps=  409 RMS= 0.87843E-03 Markov E=    -422.6096340     t=   879753.0
Qu     220886 E=     -419.9153729370 steps=  375 RMS= 0.92340E-03 Markov E=    -422.6096340     t=   879754.1
WARNING - Quench  220887  did not converge
Qu     220887 E=   929022.8474104580 steps=10000 RMS= 0.22293     Markov E=    -422.6096340     t=   879809.2
Qu     220888 E=     -414.5712047471 steps=  361 RMS= 0.78468E-03 Markov E=    -422.6096340     t=   879810.2
Qu     220889 E=     -422.6096489937 steps=  292 RMS= 0.92442E-03 Markov E=    -422.6096340     t=   879811.0
Qu     220890 E=     -419.9153503196 steps=  441 RMS= 0.95856E-03 Markov E=    -422.6096490     t=   879812.4
Qu     220891 E=     -419.5602253657 steps=  373 RMS= 0.85682E-03 Markov E=    -422.6096490     t=   879813.5
Qu     220892 E=     -419.9152186897 steps=  621 RMS= 0.91221E-03 Markov E=    -422.6096490     t=   879815.9
Qu     220893 E=     -424.4983366187 steps=  361 RMS= 0.94932E-03 Markov E=    -422.6096490     t=   879816.9
Qu     220894 E=     -424.1025043188 steps=  363 RMS= 0.87358E-03 Markov E=    -424.4983366     t=   879818.0
Qu     220895 E=     -424.1024980413 steps=  325 RMS= 0.99319E-03 Markov E=    -424.1025043     t=   879818.9
Qu     220896 E=     -419.9787177410 steps=  340 RMS= 0.99184E-03 Markov E=    -424.1024980     t=   879819.8
Qu     220897 E=     -416.7139073792 steps=  768 RMS= 0.95088E-03 Markov E=    -424.1024980     t=   879823.0
Qu     220898 E=     -418.3543656209 steps=  360 RMS= 0.91430E-03 Markov E=    -424.1024980     t=   879824.1
Qu     220899 E=     -424.1025243021 steps=  406 RMS= 0.96873E-03 Markov E=    -424.1024980     t=   879825.3
Qu     220900 E=     -418.2275190660 steps=  409 RMS= 0.75800E-03 Markov E=    -424.1025243     t=   879826.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     220901 E=     -416.4207844233 steps=  370 RMS= 0.98320E-03 Markov E=    -424.1025243     t=   879827.8
Qu     220902 E=     -424.1025101119 steps=  328 RMS= 0.94347E-03 Markov E=    -424.1025243     t=   879828.7
Qu     220903 E=     -424.1025183346 steps=  265 RMS= 0.74915E-03 Markov E=    -424.1025101     t=   879829.4
Qu     220904 E=     -424.4896399584 steps=  316 RMS= 0.84293E-03 Markov E=    -424.1025183     t=   879830.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220905  did not converge
Qu     220905 E=   555752.9575939126 steps= 9431 RMS= 0.12024E-01 Markov E=    -424.4896400     t=   879882.0
Qu     220906 E=     -407.7057039437 steps=  314 RMS= 0.92231E-03 Markov E=    -424.4896400     t=   879882.8
Qu     220907 E=     -424.4896482472 steps=  322 RMS= 0.98155E-03 Markov E=    -424.4896400     t=   879883.7
Qu     220908 E=     -413.0918432657 steps=  487 RMS= 0.94332E-03 Markov E=    -424.4896482     t=   879885.3
Qu     220909 E=     -415.0071867307 steps=  324 RMS= 0.94172E-03 Markov E=    -424.4896482     t=   879886.2
Qu     220910 E=     -420.3177749001 steps=  326 RMS= 0.91073E-03 Markov E=    -424.4896482     t=   879887.1
Qu     220911 E=     -424.4896386612 steps=  337 RMS= 0.98682E-03 Markov E=    -424.4896482     t=   879888.1
Qu     220912 E=     -419.5601709100 steps=  618 RMS= 0.65835E-03 Markov E=    -424.4896387     t=   879890.5
Qu     220913 E=     -419.5602085129 steps=  379 RMS= 0.82767E-03 Markov E=    -424.4896387     t=   879891.6
Qu     220914 E=     -406.7193087829 steps=  369 RMS= 0.99181E-03 Markov E=    -424.4896387     t=   879892.7
Qu     220915 E=     -424.4896451978 steps=  305 RMS= 0.90583E-03 Markov E=    -424.4896387     t=   879893.5
Qu     220916 E=     -414.9020481981 steps=  470 RMS= 0.94496E-03 Markov E=    -424.4896452     t=   879895.1
Qu     220917 E=     -418.5782744179 steps=  343 RMS= 0.93837E-03 Markov E=    -424.4896452     t=   879896.1
Qu     220918 E=     -425.9963863976 steps=  351 RMS= 0.77474E-03 Markov E=    -424.4896452     t=   879897.1
Qu     220919 E=     -419.3274376004 steps=  412 RMS= 0.98030E-03 Markov E=    -425.9963864     t=   879898.4
Qu     220920 E=     -425.9963920075 steps=  269 RMS= 0.86018E-03 Markov E=    -425.9963864     t=   879899.1
Qu     220921 E=     -417.8291383677 steps=  724 RMS= 0.76375E-03 Markov E=    -425.9963920     t=   879902.0
Qu     220922 E=     -417.2988599532 steps=  396 RMS= 0.96927E-03 Markov E=    -425.9963920     t=   879903.2
Qu     220923 E=     -407.5544156040 steps=  325 RMS= 0.97652E-03 Markov E=    -425.9963920     t=   879904.1
Qu     220924 E=     -413.5717841565 steps=  464 RMS= 0.93359E-03 Markov E=    -425.9963920     t=   879905.6
Qu     220925 E=     -425.9963699209 steps=  241 RMS= 0.86367E-03 Markov E=    -425.9963920     t=   879906.2
Qu     220926 E=     -405.7390478868 steps=  499 RMS= 0.95496E-03 Markov E=    -425.9963699     t=   879907.9
Qu     220927 E=     -425.9963555565 steps=  252 RMS= 0.92672E-03 Markov E=    -425.9963699     t=   879908.6
Qu     220928 E=     -425.9963919132 steps=  241 RMS= 0.79491E-03 Markov E=    -425.9963556     t=   879909.2
Qu     220929 E=     -413.4809837431 steps=  343 RMS= 0.79763E-03 Markov E=    -425.9963919     t=   879910.1
Qu     220930 E=     -379.6009566656 steps=  600 RMS= 0.99906E-03 Markov E=    -425.9963919     t=   879912.4
Qu     220931 E=     -418.2805391712 steps=  323 RMS= 0.69103E-03 Markov E=    -425.9963919     t=   879913.3
Qu     220932 E=     -411.5923275021 steps=  386 RMS= 0.97323E-03 Markov E=    -425.9963919     t=   879914.4
Qu     220933 E=     -425.9963826281 steps=  244 RMS= 0.80697E-03 Markov E=    -425.9963919     t=   879915.0
Qu     220934 E=     -413.5783636225 steps=  314 RMS= 0.95768E-03 Markov E=    -425.9963826     t=   879915.9
Qu     220935 E=     -425.9963584996 steps=  307 RMS= 0.95516E-03 Markov E=    -425.9963826     t=   879916.7
Qu     220936 E=     -416.0053557279 steps=  369 RMS= 0.96286E-03 Markov E=    -425.9963585     t=   879917.7
Qu     220937 E=     -407.4207740808 steps= 1033 RMS= 0.69696E-03 Markov E=    -425.9963585     t=   879922.2
Qu     220938 E=     -418.3543550085 steps=  365 RMS= 0.99890E-03 Markov E=    -425.9963585     t=   879923.3
Qu     220939 E=     -417.1246369550 steps=  397 RMS= 0.93199E-03 Markov E=    -425.9963585     t=   879924.5
Qu     220940 E=     -418.4483863254 steps=  319 RMS= 0.77864E-03 Markov E=    -425.9963585     t=   879925.3
Qu     220941 E=     -412.3310711336 steps=  723 RMS= 0.89975E-03 Markov E=    -425.9963585     t=   879928.3
Qu     220942 E=     -419.3274199964 steps=  333 RMS= 0.97353E-03 Markov E=    -425.9963585     t=   879929.2
Qu     220943 E=     -413.9855188948 steps=  401 RMS= 0.93761E-03 Markov E=    -425.9963585     t=   879930.4
Qu     220944 E=     -425.9963847994 steps=  260 RMS= 0.90646E-03 Markov E=    -425.9963585     t=   879931.1
Qu     220945 E=     -416.0053403445 steps=  417 RMS= 0.96720E-03 Markov E=    -425.9963848     t=   879932.4
Qu     220946 E=     -425.9963792737 steps=  285 RMS= 0.81069E-03 Markov E=    -425.9963848     t=   879933.1
Qu     220947 E=     -407.4521572272 steps=  682 RMS= 0.87263E-03 Markov E=    -425.9963793     t=   879935.8
Qu     220948 E=     -425.9963882325 steps=  262 RMS= 0.91930E-03 Markov E=    -425.9963793     t=   879936.5
Qu     220949 E=     -415.2190069394 steps=  582 RMS= 0.92416E-03 Markov E=    -425.9963882     t=   879938.7
Qu     220950 E=     -408.0625909589 steps=  636 RMS= 0.96850E-03 Markov E=    -425.9963882     t=   879941.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     220951 E=     -417.7450562089 steps=  605 RMS= 0.77296E-03 Markov E=    -425.9963882     t=   879943.4
Qu     220952 E=     -415.8267393757 steps=  349 RMS= 0.94533E-03 Markov E=    -425.9963882     t=   879944.4
Qu     220953 E=     -418.9026084162 steps=  364 RMS= 0.80852E-03 Markov E=    -425.9963882     t=   879945.5
Qu     220954 E=     -422.2642455554 steps=  327 RMS= 0.99763E-03 Markov E=    -425.9963882     t=   879946.4
Qu     220955 E=     -420.5541097784 steps=  403 RMS= 0.76220E-03 Markov E=    -422.2642456     t=   879947.6
Qu     220956 E=     -406.5054604203 steps=  305 RMS= 0.97566E-03 Markov E=    -422.2642456     t=   879948.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220957  did not converge
Qu     220957 E=   414814.4748556805 steps= 5413 RMS= 0.67624E-02 Markov E=    -422.2642456     t=   879977.9
Qu     220958 E=     -403.1590943061 steps=  477 RMS= 0.90231E-03 Markov E=    -422.2642456     t=   879979.5
Qu     220959 E=     -419.3274187692 steps=  358 RMS= 0.89908E-03 Markov E=    -422.2642456     t=   879980.5
Qu     220960 E=     -413.5719072407 steps=  669 RMS= 0.95650E-03 Markov E=    -422.2642456     t=   879983.1
Qu     220961 E=     -417.1935820594 steps=  385 RMS= 0.95568E-03 Markov E=    -422.2642456     t=   879984.3
Qu     220962 E=     -402.1180443706 steps=  463 RMS= 0.96918E-03 Markov E=    -417.1935821     t=   879985.8
Qu     220963 E=     -418.8854659948 steps=  874 RMS= 0.70018E-03 Markov E=    -417.1935821     t=   879989.5
Qu     220964 E=     -420.5541179140 steps=  334 RMS= 0.88974E-03 Markov E=    -418.8854660     t=   879990.4
Qu     220965 E=     -420.5540912664 steps=  344 RMS= 0.89636E-03 Markov E=    -420.5541179     t=   879991.4
Qu     220966 E=     -422.1730337862 steps=  256 RMS= 0.91977E-03 Markov E=    -420.5540913     t=   879992.1
Qu     220967 E=     -407.4207880359 steps=  798 RMS= 0.42070E-03 Markov E=    -422.1730338     t=   879995.4
Qu     220968 E=     -409.3983353872 steps=  785 RMS= 0.93000E-03 Markov E=    -422.1730338     t=   879998.7
Qu     220969 E=     -416.3658774932 steps=  339 RMS= 0.94604E-03 Markov E=    -422.1730338     t=   879999.7
Qu     220970 E=     -415.2189535977 steps=  340 RMS= 0.98498E-03 Markov E=    -422.1730338     t=   880000.6
Qu     220971 E=     -404.3566769886 steps=  430 RMS= 0.76511E-03 Markov E=    -422.1730338     t=   880002.0
Qu     220972 E=     -419.3274352859 steps=  342 RMS= 0.79940E-03 Markov E=    -422.1730338     t=   880002.9
Qu     220973 E=     -422.1730294680 steps=  312 RMS= 0.87551E-03 Markov E=    -422.1730338     t=   880003.8
Qu     220974 E=     -417.2988556892 steps=  401 RMS= 0.87976E-03 Markov E=    -422.1730295     t=   880005.0
Qu     220975 E=     -417.1246258773 steps=  313 RMS= 0.97371E-03 Markov E=    -422.1730295     t=   880005.9
Qu     220976 E=     -414.1479853525 steps=  324 RMS= 0.77665E-03 Markov E=    -422.1730295     t=   880006.8
Qu     220977 E=     -419.7729952211 steps=  454 RMS= 0.97486E-03 Markov E=    -422.1730295     t=   880008.2
Qu     220978 E=     -419.3274210022 steps=  381 RMS= 0.96118E-03 Markov E=    -422.1730295     t=   880009.4
Qu     220979 E=     -417.1246266151 steps=  327 RMS= 0.94331E-03 Markov E=    -422.1730295     t=   880010.3
Qu     220980 E=     -402.8595445811 steps=  548 RMS= 0.93731E-03 Markov E=    -422.1730295     t=   880012.2
Qu     220981 E=     -419.3274357288 steps=  393 RMS= 0.96360E-03 Markov E=    -422.1730295     t=   880013.4
Qu     220982 E=     -420.5541167682 steps=  317 RMS= 0.83488E-03 Markov E=    -422.1730295     t=   880014.3
Qu     220983 E=     -415.2189967676 steps=  504 RMS= 0.85800E-03 Markov E=    -422.1730295     t=   880016.0
Qu     220984 E=     -413.5724818055 steps=  819 RMS= 0.93847E-03 Markov E=    -422.1730295     t=   880019.5
Qu     220985 E=     -420.5541210379 steps=  332 RMS= 0.99795E-03 Markov E=    -422.1730295     t=   880020.4
Qu     220986 E=     -422.1730272974 steps=  248 RMS= 0.73490E-03 Markov E=    -422.1730295     t=   880021.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  220987  did not converge
Qu     220987 E=   414808.8503915457 steps= 6102 RMS= 0.46440E-02 Markov E=    -422.1730273     t=   880054.9
Qu     220988 E=     -408.7610923609 steps=  480 RMS= 0.92946E-03 Markov E=    -422.1730273     t=   880056.6
Qu     220989 E=     -417.2988570246 steps=  350 RMS= 0.75925E-03 Markov E=    -422.1730273     t=   880057.6
Qu     220990 E=     -420.5540948908 steps=  298 RMS= 0.90829E-03 Markov E=    -422.1730273     t=   880058.4
Qu     220991 E=     -417.3861689495 steps=  480 RMS= 0.89710E-03 Markov E=    -422.1730273     t=   880060.0
Qu     220992 E=     -415.2189978641 steps=  520 RMS= 0.84587E-03 Markov E=    -422.1730273     t=   880061.8
Qu     220993 E=     -417.1935888795 steps=  359 RMS= 0.94095E-03 Markov E=    -422.1730273     t=   880062.9
Qu     220994 E=     -415.7106774291 steps=  344 RMS= 0.76534E-03 Markov E=    -422.1730273     t=   880063.9
Qu     220995 E=     -422.1730178321 steps=  278 RMS= 0.90462E-03 Markov E=    -422.1730273     t=   880064.6
Qu     220996 E=     -416.0053399553 steps=  323 RMS= 0.96793E-03 Markov E=    -422.1730178     t=   880065.5
Qu     220997 E=     -418.8804656891 steps=  342 RMS= 0.92825E-03 Markov E=    -422.1730178     t=   880066.4
Qu     220998 E=     -414.4299042132 steps=  379 RMS= 0.94954E-03 Markov E=    -422.1730178     t=   880067.6
Qu     220999 E=     -407.5082101054 steps=  383 RMS= 0.92146E-03 Markov E=    -422.1730178     t=   880068.8
Qu     221000 E=     -419.3274414748 steps=  503 RMS= 0.71309E-03 Markov E=    -422.1730178     t=   880070.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     221001 E=     -419.3274443580 steps=  428 RMS= 0.87969E-03 Markov E=    -422.1730178     t=   880071.9
Qu     221002 E=     -419.3274371131 steps=  426 RMS= 0.91611E-03 Markov E=    -422.1730178     t=   880073.3
Qu     221003 E=     -419.3274247873 steps=  345 RMS= 0.92625E-03 Markov E=    -419.3274371     t=   880074.2
Qu     221004 E=     -419.3274384797 steps=  405 RMS= 0.87347E-03 Markov E=    -419.3274248     t=   880075.5
Qu     221005 E=     -419.3274293175 steps=  332 RMS= 0.85145E-03 Markov E=    -419.3274385     t=   880076.4
Qu     221006 E=     -419.3274397053 steps=  351 RMS= 0.94805E-03 Markov E=    -419.3274293     t=   880077.4
Qu     221007 E=     -419.3274281552 steps=  335 RMS= 0.90785E-03 Markov E=    -419.3274397     t=   880078.4
Qu     221008 E=     -413.7249289095 steps=  419 RMS= 0.93656E-03 Markov E=    -419.3274282     t=   880079.6
Qu     221009 E=     -398.3705485782 steps=  527 RMS= 0.86858E-03 Markov E=    -419.3274282     t=   880081.5
Qu     221010 E=     -424.4896415459 steps=  286 RMS= 0.80465E-03 Markov E=    -419.3274282     t=   880082.2
Qu     221011 E=     -419.5602222415 steps=  333 RMS= 0.80285E-03 Markov E=    -424.4896415     t=   880083.2
Qu     221012 E=     -424.4896308058 steps=  271 RMS= 0.92753E-03 Markov E=    -424.4896415     t=   880083.9
Qu     221013 E=     -418.5782766603 steps=  493 RMS= 0.80657E-03 Markov E=    -424.4896308     t=   880085.5
Qu     221014 E=     -419.5601968175 steps=  347 RMS= 0.99499E-03 Markov E=    -424.4896308     t=   880086.5
Qu     221015 E=     -424.4896250381 steps=  305 RMS= 0.94517E-03 Markov E=    -424.4896308     t=   880087.3
Qu     221016 E=     -424.4896516947 steps=  291 RMS= 0.86421E-03 Markov E=    -424.4896250     t=   880088.1
Qu     221017 E=     -415.2975970195 steps=  344 RMS= 0.99271E-03 Markov E=    -424.4896517     t=   880089.1
Qu     221018 E=     -416.0826989412 steps=  396 RMS= 0.77496E-03 Markov E=    -424.4896517     t=   880090.3
Qu     221019 E=     -407.7520525257 steps=  419 RMS= 0.99375E-03 Markov E=    -424.4896517     t=   880091.6
Qu     221020 E=     -409.9029837998 steps=  453 RMS= 0.92598E-03 Markov E=    -424.4896517     t=   880093.0
Qu     221021 E=     -422.7800095664 steps=  304 RMS= 0.91979E-03 Markov E=    -424.4896517     t=   880093.8
Qu     221022 E=     -419.5602189415 steps=  320 RMS= 0.86993E-03 Markov E=    -424.4896517     t=   880094.7
Qu     221023 E=     -424.4896466642 steps=  257 RMS= 0.74263E-03 Markov E=    -424.4896517     t=   880095.4
Qu     221024 E=     -414.9020425428 steps=  360 RMS= 0.95887E-03 Markov E=    -424.4896467     t=   880096.4
Qu     221025 E=     -424.4896347007 steps=  283 RMS= 0.95377E-03 Markov E=    -424.4896467     t=   880097.2
Qu     221026 E=     -424.4896519366 steps=  290 RMS= 0.79768E-03 Markov E=    -424.4896347     t=   880097.9
Qu     221027 E=     -422.6096531445 steps=  341 RMS= 0.97895E-03 Markov E=    -424.4896519     t=   880098.9
Qu     221028 E=     -414.9046997056 steps=  637 RMS= 0.85705E-03 Markov E=    -424.4896519     t=   880101.3
Qu     221029 E=     -419.9153819461 steps=  306 RMS= 0.87574E-03 Markov E=    -424.4896519     t=   880102.1
Qu     221030 E=     -408.0054137848 steps=  487 RMS= 0.89683E-03 Markov E=    -419.9153819     t=   880103.8
Qu     221031 E=     -419.9153808408 steps=  297 RMS= 0.76535E-03 Markov E=    -419.9153819     t=   880104.6
Qu     221032 E=     -419.9153626912 steps=  315 RMS= 0.99907E-03 Markov E=    -419.9153808     t=   880105.4
Qu     221033 E=     -419.9153696112 steps=  303 RMS= 0.93008E-03 Markov E=    -419.9153627     t=   880106.2
Qu     221034 E=     -417.5005948818 steps=  401 RMS= 0.75871E-03 Markov E=    -419.9153696     t=   880107.5
Qu     221035 E=     -419.9153807926 steps=  404 RMS= 0.82328E-03 Markov E=    -419.9153696     t=   880108.7
Qu     221036 E=     -422.6096708776 steps=  295 RMS= 0.66250E-03 Markov E=    -419.9153808     t=   880109.5
Qu     221037 E=     -419.9153681065 steps=  301 RMS= 0.88455E-03 Markov E=    -422.6096709     t=   880110.3
Qu     221038 E=     -422.6096660017 steps=  366 RMS= 0.97379E-03 Markov E=    -422.6096709     t=   880111.3
Qu     221039 E=     3296.7553655361 steps=  481 RMS= 0.71515E-03 Markov E=    -422.6096660     t=   880113.0
Qu     221040 E=     -407.7520437915 steps=  311 RMS= 0.92287E-03 Markov E=    -422.6096660     t=   880113.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221041  did not converge
Qu     221041 E=   418445.3677405154 steps= 7831 RMS= 0.85402E-02 Markov E=    -422.6096660     t=   880157.1
Qu     221042 E=     -419.7729066860 steps=  472 RMS= 0.89202E-03 Markov E=    -422.6096660     t=   880158.7
Qu     221043 E=     -422.6096309253 steps=  298 RMS= 0.98730E-03 Markov E=    -422.6096660     t=   880159.5
Qu     221044 E=     -414.9020704435 steps=  634 RMS= 0.78253E-03 Markov E=    -422.6096309     t=   880162.0
Qu     221045 E=     -422.6096556839 steps=  314 RMS= 0.95434E-03 Markov E=    -422.6096309     t=   880162.8
Qu     221046 E=     -416.7372992224 steps=  329 RMS= 0.95643E-03 Markov E=    -422.6096557     t=   880163.7
Qu     221047 E=     -413.9601719238 steps=  387 RMS= 0.90224E-03 Markov E=    -422.6096557     t=   880164.9
Qu     221048 E=     -417.8905370357 steps=  363 RMS= 0.81438E-03 Markov E=    -422.6096557     t=   880165.9
Qu     221049 E=     -407.7520538530 steps=  322 RMS= 0.64166E-03 Markov E=    -422.6096557     t=   880166.8
Qu     221050 E=     -422.6096549516 steps=  274 RMS= 0.94349E-03 Markov E=    -422.6096557     t=   880167.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     221051 E=     -403.9155941980 steps=  316 RMS= 0.82440E-03 Markov E=    -422.6096550     t=   880168.3
Qu     221052 E=     -414.6822275350 steps=  434 RMS= 0.93297E-03 Markov E=    -422.6096550     t=   880169.7
Qu     221053 E=     -418.4201336766 steps=  306 RMS= 0.80876E-03 Markov E=    -422.6096550     t=   880170.5
Qu     221054 E=     -415.0154619927 steps=  320 RMS= 0.98239E-03 Markov E=    -422.6096550     t=   880171.4
Qu     221055 E=     -413.2513381211 steps=  501 RMS= 0.98844E-03 Markov E=    -422.6096550     t=   880173.1
Qu     221056 E=     -410.8121519270 steps=  439 RMS= 0.98775E-03 Markov E=    -422.6096550     t=   880174.5
Qu     221057 E=     -419.9153842018 steps=  365 RMS= 0.90646E-03 Markov E=    -422.6096550     t=   880175.6
Qu     221058 E=     -417.5005836778 steps=  346 RMS= 0.88891E-03 Markov E=    -422.6096550     t=   880176.6
Qu     221059 E=     -422.6096532905 steps=  297 RMS= 0.97186E-03 Markov E=    -422.6096550     t=   880177.4
Qu     221060 E=     -404.3866298082 steps=  736 RMS= 0.73051E-03 Markov E=    -422.6096533     t=   880180.3
Qu     221061 E=     -422.6096424363 steps=  279 RMS= 0.88971E-03 Markov E=    -422.6096533     t=   880181.1
Qu     221062 E=     -414.9020545950 steps=  380 RMS= 0.96525E-03 Markov E=    -422.6096424     t=   880182.2
Qu     221063 E=     -416.1495065631 steps=  342 RMS= 0.99363E-03 Markov E=    -422.6096424     t=   880183.1
Qu     221064 E=     -411.8540243722 steps=  448 RMS= 0.91076E-03 Markov E=    -422.6096424     t=   880184.6
Qu     221065 E=     -402.6616495268 steps=  511 RMS= 0.79282E-03 Markov E=    -422.6096424     t=   880186.3
Qu     221066 E=     -415.0154643880 steps=  311 RMS= 0.82525E-03 Markov E=    -422.6096424     t=   880187.2
Qu     221067 E=     -422.6096513611 steps=  315 RMS= 0.95899E-03 Markov E=    -422.6096424     t=   880188.0
Qu     221068 E=     -409.4193286766 steps=  811 RMS= 0.94196E-03 Markov E=    -422.6096514     t=   880191.5
Qu     221069 E=     -403.0091639026 steps=  410 RMS= 0.77471E-03 Markov E=    -422.6096514     t=   880192.7
Qu     221070 E=     -417.5005843511 steps=  333 RMS= 0.70366E-03 Markov E=    -422.6096514     t=   880193.7
Qu     221071 E=     -422.6096627425 steps=  269 RMS= 0.88460E-03 Markov E=    -422.6096514     t=   880194.4
Qu     221072 E=     -422.6096542420 steps=  277 RMS= 0.91819E-03 Markov E=    -422.6096627     t=   880195.1
Qu     221073 E=     -419.9153606890 steps=  392 RMS= 0.97685E-03 Markov E=    -422.6096542     t=   880196.3
Qu     221074 E=     -414.7645919137 steps=  458 RMS= 0.96588E-03 Markov E=    -422.6096542     t=   880197.8
Qu     221075 E=     -419.5602154654 steps=  339 RMS= 0.89314E-03 Markov E=    -422.6096542     t=   880198.7
Qu     221076 E=     -407.7520560519 steps=  389 RMS= 0.95683E-03 Markov E=    -422.6096542     t=   880199.9
Qu     221077 E=     -422.6096579121 steps=  277 RMS= 0.98885E-03 Markov E=    -422.6096542     t=   880200.6
Qu     221078 E=     -421.7239814792 steps=  321 RMS= 0.75698E-03 Markov E=    -422.6096579     t=   880201.5
Qu     221079 E=     -406.5445196150 steps= 1049 RMS= 0.65710E-03 Markov E=    -421.7239815     t=   880206.3
Qu     221080 E=     -418.6021470822 steps=  351 RMS= 0.99790E-03 Markov E=    -421.7239815     t=   880207.3
Qu     221081 E=     -415.7113101146 steps=  310 RMS= 0.75063E-03 Markov E=    -421.7239815     t=   880208.2
Qu     221082 E=     -418.8108476659 steps=  684 RMS= 0.72959E-03 Markov E=    -421.7239815     t=   880210.9
Qu     221083 E=     -418.6021619543 steps=  346 RMS= 0.86556E-03 Markov E=    -421.7239815     t=   880211.9
Qu     221084 E=     -401.0831033425 steps=  774 RMS= 0.95735E-03 Markov E=    -421.7239815     t=   880215.1
Qu     221085 E=     -416.9809474587 steps=  457 RMS= 0.80886E-03 Markov E=    -421.7239815     t=   880216.6
Qu     221086 E=     -421.7239514207 steps=  305 RMS= 0.97815E-03 Markov E=    -421.7239815     t=   880217.4
Qu     221087 E=     -416.8646455734 steps=  342 RMS= 0.97777E-03 Markov E=    -421.7239514     t=   880218.4
Qu     221088 E=     -392.8855575415 steps=  570 RMS= 0.88756E-03 Markov E=    -421.7239514     t=   880220.5
Qu     221089 E=     -421.7239737971 steps=  267 RMS= 0.99022E-03 Markov E=    -421.7239514     t=   880221.2
Qu     221090 E=     -418.8108432161 steps=  379 RMS= 0.85263E-03 Markov E=    -421.7239738     t=   880222.3
Qu     221091 E=     -412.4529289870 steps=  599 RMS= 0.87780E-03 Markov E=    -421.7239738     t=   880224.6
Qu     221092 E=     -418.6021579252 steps=  406 RMS= 0.97373E-03 Markov E=    -421.7239738     t=   880225.8
Qu     221093 E=     -418.6021582968 steps=  402 RMS= 0.94496E-03 Markov E=    -421.7239738     t=   880227.1
Qu     221094 E=     -421.7239762672 steps=  324 RMS= 0.92238E-03 Markov E=    -421.7239738     t=   880228.0
Qu     221095 E=     -411.2445340877 steps=  331 RMS= 0.99878E-03 Markov E=    -421.7239763     t=   880228.9
Qu     221096 E=     -414.0309504670 steps=  346 RMS= 0.88758E-03 Markov E=    -421.7239763     t=   880229.8
Qu     221097 E=     -424.1025053965 steps=  304 RMS= 0.73773E-03 Markov E=    -421.7239763     t=   880230.7
Qu     221098 E=     -417.0852504076 steps=  415 RMS= 0.71454E-03 Markov E=    -424.1025054     t=   880232.0
Qu     221099 E=     -413.6091997970 steps=  325 RMS= 0.96831E-03 Markov E=    -424.1025054     t=   880232.8
Qu     221100 E=     -424.1025047060 steps=  318 RMS= 0.80774E-03 Markov E=    -424.1025054     t=   880233.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     221101 E=     -414.8262794231 steps=  370 RMS= 0.99493E-03 Markov E=    -424.1025047     t=   880234.8
Qu     221102 E=     -424.1025041626 steps=  260 RMS= 0.90151E-03 Markov E=    -424.1025047     t=   880235.5
Qu     221103 E=     -424.1024886304 steps=  232 RMS= 0.98553E-03 Markov E=    -424.1025042     t=   880236.1
Qu     221104 E=     -400.6670462115 steps=  412 RMS= 0.99272E-03 Markov E=    -424.1024886     t=   880237.3
Qu     221105 E=     -424.1025110299 steps=  300 RMS= 0.94412E-03 Markov E=    -424.1024886     t=   880238.1
Qu     221106 E=     -424.1025040201 steps=  266 RMS= 0.88565E-03 Markov E=    -424.1025110     t=   880238.8
Qu     221107 E=     -416.5921434678 steps=  650 RMS= 0.75747E-03 Markov E=    -424.1025040     t=   880241.4
Qu     221108 E=     -420.1295747582 steps=  294 RMS= 0.96231E-03 Markov E=    -424.1025040     t=   880242.1
Qu     221109 E=     -418.2275264734 steps=  344 RMS= 0.86738E-03 Markov E=    -424.1025040     t=   880243.1
Qu     221110 E=     -424.1025135931 steps=  262 RMS= 0.86560E-03 Markov E=    -424.1025040     t=   880243.8
Qu     221111 E=     -400.9300259147 steps=  334 RMS= 0.99705E-03 Markov E=    -424.1025136     t=   880244.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221112  did not converge
Qu     221112 E=   555757.1520269405 steps= 4726 RMS= 0.74140E-02 Markov E=    -424.1025136     t=   880270.6
Qu     221113 E=     -424.1025074164 steps=  331 RMS= 0.99383E-03 Markov E=    -424.1025136     t=   880271.5
Qu     221114 E=     -418.3391127635 steps=  373 RMS= 0.97717E-03 Markov E=    -424.1025074     t=   880272.6
Qu     221115 E=     -418.3391003767 steps=  391 RMS= 0.95265E-03 Markov E=    -424.1025074     t=   880273.8
Qu     221116 E=     -413.1775478826 steps=  482 RMS= 0.83773E-03 Markov E=    -424.1025074     t=   880275.4
Qu     221117 E=     -416.6182055214 steps=  366 RMS= 0.72135E-03 Markov E=    -424.1025074     t=   880276.5
Qu     221118 E=     -404.7772377116 steps=  333 RMS= 0.94569E-03 Markov E=    -424.1025074     t=   880277.4
Qu     221119 E=     -408.1904573906 steps=  327 RMS= 0.82337E-03 Markov E=    -424.1025074     t=   880278.3
Qu     221120 E=     -416.3403527887 steps=  387 RMS= 0.82193E-03 Markov E=    -424.1025074     t=   880279.5
Qu     221121 E=     -411.2511706941 steps=  588 RMS= 0.84115E-03 Markov E=    -424.1025074     t=   880281.7
Qu     221122 E=     -421.5599891031 steps=  386 RMS= 0.92105E-03 Markov E=    -424.1025074     t=   880282.8
Qu     221123 E=     -401.8236242735 steps=  906 RMS= 0.86793E-03 Markov E=    -424.1025074     t=   880286.7
Qu     221124 E=     -424.4896572420 steps=  374 RMS= 0.91627E-03 Markov E=    -424.1025074     t=   880287.8
Qu     221125 E=     -419.7728978375 steps=  477 RMS= 0.86952E-03 Markov E=    -424.4896572     t=   880289.4
Qu     221126 E=     -418.4955676033 steps=  329 RMS= 0.96904E-03 Markov E=    -424.4896572     t=   880290.3
Qu     221127 E=     -415.0071921545 steps=  369 RMS= 0.97906E-03 Markov E=    -424.4896572     t=   880291.4
Qu     221128 E=     -424.4896562884 steps=  306 RMS= 0.78041E-03 Markov E=    -424.4896572     t=   880292.3
Qu     221129 E=     -424.4896446071 steps=  258 RMS= 0.98583E-03 Markov E=    -424.4896563     t=   880293.0
Qu     221130 E=     -425.9963716350 steps=  298 RMS= 0.87294E-03 Markov E=    -424.4896446     t=   880293.8
Qu     221131 E=     -425.9963912004 steps=  280 RMS= 0.88630E-03 Markov E=    -425.9963716     t=   880294.5
Qu     221132 E=     -418.8842022387 steps=  374 RMS= 0.82938E-03 Markov E=    -425.9963912     t=   880295.6
Qu     221133 E=     -424.4896516066 steps=  270 RMS= 0.80217E-03 Markov E=    -425.9963912     t=   880296.3
Qu     221134 E=     -417.1246479743 steps=  347 RMS= 0.92957E-03 Markov E=    -425.9963912     t=   880297.3
Qu     221135 E=     -409.9272345632 steps=  791 RMS= 0.69858E-03 Markov E=    -425.9963912     t=   880300.6
Qu     221136 E=     -403.6986815804 steps=  704 RMS= 0.90852E-03 Markov E=    -425.9963912     t=   880303.4
Qu     221137 E=     -416.0049430624 steps=  353 RMS= 0.76390E-03 Markov E=    -425.9963912     t=   880304.4
Qu     221138 E=     -419.3274327395 steps=  336 RMS= 0.99861E-03 Markov E=    -425.9963912     t=   880305.3
Qu     221139 E=     -425.9963797837 steps=  265 RMS= 0.90385E-03 Markov E=    -425.9963912     t=   880306.0
Qu     221140 E=     -415.2188628860 steps=  855 RMS= 0.91496E-03 Markov E=    -425.9963798     t=   880309.6
Qu     221141 E=     -425.9963546214 steps=  276 RMS= 0.92905E-03 Markov E=    -425.9963798     t=   880310.3
Qu     221142 E=     -412.8982041497 steps=  449 RMS= 0.90086E-03 Markov E=    -425.9963546     t=   880311.8
Qu     221143 E=     -416.0053490312 steps=  409 RMS= 0.93918E-03 Markov E=    -425.9963546     t=   880313.0
Qu     221144 E=     -402.1312459429 steps=  550 RMS= 0.85737E-03 Markov E=    -425.9963546     t=   880315.0
Qu     221145 E=     -416.0053494916 steps=  419 RMS= 0.92762E-03 Markov E=    -425.9963546     t=   880316.3
Qu     221146 E=     -425.9963676406 steps=  265 RMS= 0.99120E-03 Markov E=    -425.9963546     t=   880316.9
Qu     221147 E=     -419.4949164627 steps=  368 RMS= 0.82884E-03 Markov E=    -425.9963676     t=   880318.0
Qu     221148 E=     -418.4484026247 steps=  360 RMS= 0.76266E-03 Markov E=    -425.9963676     t=   880319.1
Qu     221149 E=     -421.9794102768 steps=  303 RMS= 0.92993E-03 Markov E=    -425.9963676     t=   880319.9
Qu     221150 E=     -416.2180220570 steps=  307 RMS= 0.78658E-03 Markov E=    -425.9963676     t=   880320.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     221151 E=     -403.6488070581 steps=  522 RMS= 0.90269E-03 Markov E=    -425.9963676     t=   880322.5
Qu     221152 E=     -418.2805355850 steps=  357 RMS= 0.93731E-03 Markov E=    -425.9963676     t=   880323.6
Qu     221153 E=     -404.0314396032 steps=  708 RMS= 0.85315E-03 Markov E=    -425.9963676     t=   880326.5
Qu     221154 E=     -417.1867327067 steps=  434 RMS= 0.90322E-03 Markov E=    -425.9963676     t=   880327.9
Qu     221155 E=     -425.9963907752 steps=  333 RMS= 0.99477E-03 Markov E=    -425.9963676     t=   880328.8
Qu     221156 E=     -415.4678024784 steps=  295 RMS= 0.92018E-03 Markov E=    -425.9963908     t=   880329.6
Qu     221157 E=     -418.4483982944 steps=  309 RMS= 0.94981E-03 Markov E=    -425.9963908     t=   880330.4
Qu     221158 E=     -423.0164112649 steps=  366 RMS= 0.93172E-03 Markov E=    -425.9963908     t=   880331.5
Qu     221159 E=     -425.9963953700 steps=  323 RMS= 0.86104E-03 Markov E=    -425.9963908     t=   880332.4
Qu     221160 E=     -419.3274330859 steps=  347 RMS= 0.77270E-03 Markov E=    -425.9963954     t=   880333.4
Qu     221161 E=     -418.4955837805 steps=  312 RMS= 0.95127E-03 Markov E=    -425.9963954     t=   880334.2
Qu     221162 E=     -419.7729024546 steps=  585 RMS= 0.78689E-03 Markov E=    -425.9963954     t=   880336.4
Qu     221163 E=     -415.2189947134 steps=  491 RMS= 0.70526E-03 Markov E=    -425.9963954     t=   880338.1
Qu     221164 E=     -419.4949048722 steps=  341 RMS= 0.91015E-03 Markov E=    -425.9963954     t=   880339.1
Qu     221165 E=     -418.0705633664 steps=  416 RMS= 0.79940E-03 Markov E=    -425.9963954     t=   880340.4
Qu     221166 E=     -413.2942910695 steps=  404 RMS= 0.86842E-03 Markov E=    -425.9963954     t=   880341.6
Qu     221167 E=     -420.4263326743 steps=  344 RMS= 0.94013E-03 Markov E=    -425.9963954     t=   880342.6
Qu     221168 E=     -412.7015107061 steps=  374 RMS= 0.98823E-03 Markov E=    -425.9963954     t=   880343.7
Qu     221169 E=     -419.3274393037 steps=  374 RMS= 0.80140E-03 Markov E=    -425.9963954     t=   880344.8
Qu     221170 E=     -411.8159896626 steps=  503 RMS= 0.90946E-03 Markov E=    -425.9963954     t=   880346.6
Qu     221171 E=     -413.1771141451 steps=  567 RMS= 0.94511E-03 Markov E=    -425.9963954     t=   880348.7
Qu     221172 E=     -415.2190076862 steps=  566 RMS= 0.75062E-03 Markov E=    -425.9963954     t=   880350.7
Qu     221173 E=     -425.9963828563 steps=  271 RMS= 0.99965E-03 Markov E=    -425.9963954     t=   880351.4
Qu     221174 E=     -419.3274284502 steps=  452 RMS= 0.99837E-03 Markov E=    -425.9963829     t=   880352.9
Qu     221175 E=     -419.3274368756 steps=  439 RMS= 0.89847E-03 Markov E=    -425.9963829     t=   880354.3
Qu     221176 E=     -425.9963606256 steps=  307 RMS= 0.94637E-03 Markov E=    -425.9963829     t=   880355.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221177  did not converge
Qu     221177 E=   555922.0972588467 steps=  284 RMS=  304.18     Markov E=    -425.9963606     t=   880356.3
TRP  11 in SEG  1 has failed the amide bond check with angle62.626 IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     221178 E=     -409.2926055959 steps=  872 RMS= 0.95570E-03 Markov E=    -425.9963606     t=   880360.0
Qu     221179 E=     -415.2191073779 steps=  558 RMS= 0.99770E-03 Markov E=    -425.9963606     t=   880362.1
Qu     221180 E=     -422.6096617759 steps=  342 RMS= 0.87079E-03 Markov E=    -425.9963606     t=   880363.0
Qu     221181 E=     -425.9963644917 steps=  410 RMS= 0.93078E-03 Markov E=    -425.9963606     t=   880364.3
Qu     221182 E=     -415.6539574656 steps=  429 RMS= 0.94486E-03 Markov E=    -425.9963645     t=   880365.7
Qu     221183 E=     -419.3274399609 steps=  381 RMS= 0.78033E-03 Markov E=    -425.9963645     t=   880366.8
Qu     221184 E=     -422.2642195737 steps=  310 RMS= 0.96704E-03 Markov E=    -425.9963645     t=   880367.6
Qu     221185 E=     -419.3274218810 steps=  371 RMS= 0.85069E-03 Markov E=    -425.9963645     t=   880368.7
Qu     221186 E=     -425.9963909177 steps=  270 RMS= 0.85566E-03 Markov E=    -425.9963645     t=   880369.4
Qu     221187 E=     -415.0815770310 steps=  508 RMS= 0.85753E-03 Markov E=    -425.9963909     t=   880371.2
Qu     221188 E=     -425.9963765928 steps=  309 RMS= 0.98983E-03 Markov E=    -425.9963909     t=   880372.0
Qu     221189 E=     -425.9963722383 steps=  292 RMS= 0.78638E-03 Markov E=    -425.9963766     t=   880372.8
Qu     221190 E=     -419.7729026825 steps=  508 RMS= 0.98631E-03 Markov E=    -425.9963722     t=   880374.6
Qu     221191 E=     -399.0993746163 steps=  729 RMS= 0.96115E-03 Markov E=    -425.9963722     t=   880377.5
Qu     221192 E=     -419.4949199989 steps=  584 RMS= 0.80991E-03 Markov E=    -425.9963722     t=   880379.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221193  did not converge
Qu     221193 E=   555769.4836287805 steps= 8013 RMS= 0.40234E-01 Markov E=    -425.9963722     t=   880423.3
Qu     221194 E=     -425.9963844567 steps=  289 RMS= 0.82923E-03 Markov E=    -425.9963722     t=   880424.1
Qu     221195 E=     -416.0053429657 steps=  393 RMS= 0.91703E-03 Markov E=    -425.9963845     t=   880425.3
Qu     221196 E=     -408.6102019208 steps=  372 RMS= 0.88027E-03 Markov E=    -425.9963845     t=   880426.4
Qu     221197 E=     -419.7728980822 steps=  362 RMS= 0.98126E-03 Markov E=    -425.9963845     t=   880427.4
Qu     221198 E=     -425.9963517487 steps=  268 RMS= 0.98061E-03 Markov E=    -425.9963845     t=   880428.1
Qu     221199 E=     -414.9973006271 steps=  291 RMS= 0.90673E-03 Markov E=    -425.9963517     t=   880428.9
Qu     221200 E=     -425.9963650989 steps=  247 RMS= 0.99596E-03 Markov E=    -425.9963517     t=   880429.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     221201 E=     -415.5042389123 steps=  299 RMS= 0.95687E-03 Markov E=    -425.9963651     t=   880430.4
Qu     221202 E=     -418.5478115847 steps=  318 RMS= 0.97317E-03 Markov E=    -425.9963651     t=   880431.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221203  did not converge
Qu     221203 E=   555758.0567785400 steps= 4238 RMS= 0.72034E-02 Markov E=    -425.9963651     t=   880454.0
Qu     221204 E=     -425.9963951023 steps=  310 RMS= 0.80799E-03 Markov E=    -425.9963651     t=   880454.8
Qu     221205 E=     -416.0049513435 steps=  348 RMS= 0.60589E-03 Markov E=    -425.9963951     t=   880455.8
Qu     221206 E=     -413.6852848722 steps=  364 RMS= 0.64078E-03 Markov E=    -425.9963951     t=   880456.9
Qu     221207 E=     -422.1730279713 steps=  311 RMS= 0.95038E-03 Markov E=    -425.9963951     t=   880457.7
Qu     221208 E=     -415.4677879259 steps=  306 RMS= 0.90764E-03 Markov E=    -425.9963951     t=   880458.5
Qu     221209 E=     -422.2642393099 steps=  294 RMS= 0.95934E-03 Markov E=    -425.9963951     t=   880459.3
Qu     221210 E=     -425.9963780071 steps=  260 RMS= 0.96696E-03 Markov E=    -425.9963951     t=   880460.0
Qu     221211 E=     -393.6884619748 steps=  544 RMS= 0.91108E-03 Markov E=    -425.9963780     t=   880461.9
Qu     221212 E=     -419.3274409284 steps=  406 RMS= 0.90375E-03 Markov E=    -425.9963780     t=   880463.2
Qu     221213 E=     -419.3274310769 steps=  339 RMS= 0.83750E-03 Markov E=    -425.9963780     t=   880464.1
Qu     221214 E=     -422.2642317105 steps=  264 RMS= 0.93290E-03 Markov E=    -425.9963780     t=   880464.8
Qu     221215 E=     -425.9963844012 steps=  273 RMS= 0.80672E-03 Markov E=    -425.9963780     t=   880465.5
Qu     221216 E=     -420.4263301754 steps=  315 RMS= 0.86052E-03 Markov E=    -425.9963844     t=   880466.4
Qu     221217 E=     -425.9963766009 steps=  256 RMS= 0.81336E-03 Markov E=    -425.9963844     t=   880467.0
Qu     221218 E=     -415.2189841215 steps=  396 RMS= 0.93435E-03 Markov E=    -425.9963766     t=   880468.2
Qu     221219 E=     -413.5717762840 steps=  417 RMS= 0.97817E-03 Markov E=    -425.9963766     t=   880469.5
Qu     221220 E=     -411.8159966979 steps=  463 RMS= 0.83491E-03 Markov E=    -425.9963766     t=   880471.1
Qu     221221 E=     -419.3274420670 steps=  339 RMS= 0.60643E-03 Markov E=    -425.9963766     t=   880472.0
Qu     221222 E=     -407.5544539839 steps=  353 RMS= 0.97858E-03 Markov E=    -425.9963766     t=   880473.1
Qu     221223 E=     -418.4483927380 steps=  400 RMS= 0.87719E-03 Markov E=    -425.9963766     t=   880474.3
Qu     221224 E=     -422.1730301718 steps=  348 RMS= 0.95645E-03 Markov E=    -425.9963766     t=   880475.3
Qu     221225 E=     -418.5478094482 steps=  381 RMS= 0.89121E-03 Markov E=    -425.9963766     t=   880476.5
Qu     221226 E=     -413.4503478279 steps=  317 RMS= 0.99476E-03 Markov E=    -425.9963766     t=   880477.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221227  did not converge
Qu     221227 E=   415024.2393823771 steps= 4742 RMS= 0.22909E-01 Markov E=    -425.9963766     t=   880503.2
Qu     221228 E=     -414.9973039669 steps=  332 RMS= 0.90376E-03 Markov E=    -425.9963766     t=   880504.1
Qu     221229 E=     -422.2642446445 steps=  303 RMS= 0.74730E-03 Markov E=    -425.9963766     t=   880504.9
Qu     221230 E=     -422.2642403043 steps=  299 RMS= 0.86977E-03 Markov E=    -425.9963766     t=   880505.7
Qu     221231 E=     -419.3274290540 steps=  391 RMS= 0.97991E-03 Markov E=    -425.9963766     t=   880506.9
Qu     221232 E=     -407.5544970258 steps=  413 RMS= 0.81871E-03 Markov E=    -425.9963766     t=   880508.2
Qu     221233 E=     -415.2189937131 steps=  429 RMS= 0.99817E-03 Markov E=    -425.9963766     t=   880509.6
Qu     221234 E=     -414.4267255279 steps=  360 RMS= 0.77850E-03 Markov E=    -425.9963766     t=   880510.6
Qu     221235 E=     -403.7922374954 steps=  462 RMS= 0.95183E-03 Markov E=    -425.9963766     t=   880512.1
Qu     221236 E=     -409.9844597268 steps=  353 RMS= 0.80487E-03 Markov E=    -425.9963766     t=   880513.1
Qu     221237 E=     -425.9963859624 steps=  279 RMS= 0.98226E-03 Markov E=    -425.9963766     t=   880513.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221238  did not converge
Qu     221238 E=   401906.7694520965 steps= 4588 RMS= 0.12671E-01 Markov E=    -425.9963860     t=   880539.0
Qu     221239 E=     -425.9963669805 steps=  279 RMS= 0.99315E-03 Markov E=    -425.9963860     t=   880539.7
Qu     221240 E=     -425.9963825945 steps=  260 RMS= 0.94357E-03 Markov E=    -425.9963670     t=   880540.4
Qu     221241 E=     -422.2642550750 steps=  301 RMS= 0.95854E-03 Markov E=    -425.9963826     t=   880541.2
Qu     221242 E=     -418.9026105710 steps=  403 RMS= 0.78462E-03 Markov E=    -425.9963826     t=   880542.4
Qu     221243 E=     -413.7080273523 steps=  876 RMS= 0.83885E-03 Markov E=    -425.9963826     t=   880546.2
Qu     221244 E=     -375.3778877528 steps=  904 RMS= 0.96606E-03 Markov E=    -425.9963826     t=   880550.0
Qu     221245 E=     -420.5541101008 steps=  286 RMS= 0.93724E-03 Markov E=    -425.9963826     t=   880550.8
Qu     221246 E=     -425.9963946136 steps=  312 RMS= 0.99054E-03 Markov E=    -425.9963826     t=   880551.6
Qu     221247 E=     -419.3274329531 steps=  447 RMS= 0.98687E-03 Markov E=    -425.9963946     t=   880553.1
Qu     221248 E=     -415.2189955589 steps=  376 RMS= 0.80781E-03 Markov E=    -425.9963946     t=   880554.2
Qu     221249 E=     -425.9963804287 steps=  290 RMS= 0.99080E-03 Markov E=    -425.9963946     t=   880555.0
Qu     221250 E=     -416.0053497488 steps=  379 RMS= 0.82115E-03 Markov E=    -425.9963804     t=   880556.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     221251 E=     -414.1479972996 steps=  348 RMS= 0.96221E-03 Markov E=    -425.9963804     t=   880557.1
Qu     221252 E=     -415.2189844036 steps=  413 RMS= 0.75757E-03 Markov E=    -425.9963804     t=   880558.3
Qu     221253 E=     -417.2988418520 steps=  382 RMS= 0.87155E-03 Markov E=    -425.9963804     t=   880559.5
Qu     221254 E=     -425.9963882090 steps=  297 RMS= 0.82497E-03 Markov E=    -425.9963804     t=   880560.3
Qu     221255 E=     -415.9706925662 steps=  479 RMS= 0.89093E-03 Markov E=    -425.9963882     t=   880561.9
Qu     221256 E=     -425.9963817051 steps=  284 RMS= 0.99233E-03 Markov E=    -425.9963882     t=   880562.7
Qu     221257 E=     -419.3274344624 steps=  362 RMS= 0.92047E-03 Markov E=    -425.9963817     t=   880563.7
Qu     221258 E=     -419.3274333864 steps=  393 RMS= 0.92644E-03 Markov E=    -425.9963817     t=   880564.9
Qu     221259 E=     -417.7065871051 steps=  556 RMS= 0.93892E-03 Markov E=    -425.9963817     t=   880567.0
Qu     221260 E=     -422.2642477169 steps=  313 RMS= 0.91565E-03 Markov E=    -425.9963817     t=   880567.8
Qu     221261 E=     -418.6021520285 steps=  465 RMS= 0.98435E-03 Markov E=    -422.2642477     t=   880569.4
Qu     221262 E=     -419.3274148975 steps=  370 RMS= 0.90921E-03 Markov E=    -422.2642477     t=   880570.4
Qu     221263 E=     -425.9963890256 steps=  298 RMS= 0.81636E-03 Markov E=    -422.2642477     t=   880571.2
Qu     221264 E=     -416.0053467280 steps=  337 RMS= 0.95286E-03 Markov E=    -425.9963890     t=   880572.2
Qu     221265 E=     -422.6096704403 steps=  370 RMS= 0.90297E-03 Markov E=    -425.9963890     t=   880573.2
Qu     221266 E=     -425.9963813438 steps=  292 RMS= 0.80425E-03 Markov E=    -425.9963890     t=   880574.0
Qu     221267 E=     -419.4949101452 steps=  420 RMS= 0.94454E-03 Markov E=    -425.9963813     t=   880575.3
Qu     221268 E=     -417.1246434873 steps=  366 RMS= 0.87246E-03 Markov E=    -425.9963813     t=   880576.4
Qu     221269 E=     -417.1935812330 steps=  362 RMS= 0.99045E-03 Markov E=    -425.9963813     t=   880577.5
Qu     221270 E=     -413.5717582831 steps=  791 RMS= 0.93887E-03 Markov E=    -425.9963813     t=   880580.7
Qu     221271 E=     -412.2499493304 steps=  379 RMS= 0.83184E-03 Markov E=    -425.9963813     t=   880581.9
Qu     221272 E=     -425.9963817729 steps=  266 RMS= 0.99427E-03 Markov E=    -425.9963813     t=   880582.5
Qu     221273 E=     -404.1262569925 steps=  561 RMS= 0.74202E-03 Markov E=    -425.9963818     t=   880584.6
Qu     221274 E=     -419.3274317392 steps=  373 RMS= 0.99509E-03 Markov E=    -425.9963818     t=   880585.7
Qu     221275 E=     -416.0053489102 steps=  396 RMS= 0.75436E-03 Markov E=    -425.9963818     t=   880586.9
Qu     221276 E=     -419.3274331642 steps=  369 RMS= 0.76862E-03 Markov E=    -425.9963818     t=   880588.0
Qu     221277 E=     -407.5082332176 steps=  334 RMS= 0.96048E-03 Markov E=    -425.9963818     t=   880588.9
Qu     221278 E=     -418.5478074022 steps=  344 RMS= 0.71207E-03 Markov E=    -425.9963818     t=   880589.8
Qu     221279 E=     -415.9706956764 steps=  466 RMS= 0.90396E-03 Markov E=    -425.9963818     t=   880591.4
Qu     221280 E=     -385.8608348305 steps= 1088 RMS= 0.87320E-03 Markov E=    -425.9963818     t=   880596.3
Qu     221281 E=     -425.9963859760 steps=  280 RMS= 0.91905E-03 Markov E=    -425.9963818     t=   880597.0
Qu     221282 E=     -420.4263187080 steps=  386 RMS= 0.83948E-03 Markov E=    -425.9963860     t=   880598.2
Qu     221283 E=     -416.0049478175 steps=  387 RMS= 0.96059E-03 Markov E=    -425.9963860     t=   880599.4
Qu     221284 E=     -410.8789369620 steps=  552 RMS= 0.78984E-03 Markov E=    -425.9963860     t=   880601.4
Qu     221285 E=     -424.2835622871 steps=  314 RMS= 0.89555E-03 Markov E=    -425.9963860     t=   880602.2
Qu     221286 E=     -420.4263252692 steps=  312 RMS= 0.82050E-03 Markov E=    -425.9963860     t=   880603.1
Qu     221287 E=     -425.9963920782 steps=  277 RMS= 0.70758E-03 Markov E=    -425.9963860     t=   880603.8
Qu     221288 E=     -411.9687537845 steps=  349 RMS= 0.95741E-03 Markov E=    -425.9963921     t=   880604.8
Qu     221289 E=     -416.3310865851 steps=  417 RMS= 0.64514E-03 Markov E=    -425.9963921     t=   880606.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221290  did not converge
Qu     221290 E=   400961.4226121795 steps= 4595 RMS= 0.31249E-02 Markov E=    -425.9963921     t=   880631.6
Qu     221291 E=     -417.1246478863 steps=  362 RMS= 0.79019E-03 Markov E=    -425.9963921     t=   880632.6
Qu     221292 E=     -425.9963833935 steps=  241 RMS= 0.80927E-03 Markov E=    -425.9963921     t=   880633.2
Qu     221293 E=     -418.4483977290 steps=  331 RMS= 0.95391E-03 Markov E=    -425.9963834     t=   880634.1
Qu     221294 E=     -415.2189805025 steps=  441 RMS= 0.97338E-03 Markov E=    -425.9963834     t=   880635.6
Qu     221295 E=     -417.7065993105 steps=  362 RMS= 0.76993E-03 Markov E=    -425.9963834     t=   880636.6
Qu     221296 E=     -417.6715015269 steps=  375 RMS= 0.77487E-03 Markov E=    -425.9963834     t=   880637.7
Qu     221297 E=     -413.9435132996 steps=  417 RMS= 0.96689E-03 Markov E=    -425.9963834     t=   880639.0
Qu     221298 E=     -411.0991863071 steps=  866 RMS= 0.94314E-03 Markov E=    -425.9963834     t=   880642.8
Qu     221299 E=     -425.9963837681 steps=  295 RMS= 0.88817E-03 Markov E=    -425.9963834     t=   880643.6
Qu     221300 E=     -413.4503325034 steps=  310 RMS= 0.87406E-03 Markov E=    -425.9963838     t=   880644.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   18.4174 Temperature is now:    1.5000
Qu     221301 E=     -421.0794271141 steps=  318 RMS= 0.83225E-03 Markov E=    -425.9963838     t=   880645.3
Qu     221302 E=     -418.5478126619 steps=  380 RMS= 0.79128E-03 Markov E=    -425.9963838     t=   880646.5
Qu     221303 E=     -418.0914466199 steps=  439 RMS= 0.83771E-03 Markov E=    -425.9963838     t=   880647.9
Qu     221304 E=     -419.3274267751 steps=  451 RMS= 0.99539E-03 Markov E=    -425.9963838     t=   880649.4
Qu     221305 E=     -407.5544821519 steps=  380 RMS= 0.85841E-03 Markov E=    -425.9963838     t=   880650.5
Qu     221306 E=     -418.4483972659 steps=  329 RMS= 0.95919E-03 Markov E=    -425.9963838     t=   880651.4
Qu     221307 E=     -407.5082242034 steps=  314 RMS= 0.78219E-03 Markov E=    -425.9963838     t=   880652.2
Qu     221308 E=     -411.7477808841 steps=  500 RMS= 0.68316E-03 Markov E=    -425.9963838     t=   880654.0
Qu     221309 E=     -422.2642457037 steps=  292 RMS= 0.97974E-03 Markov E=    -425.9963838     t=   880654.8
Qu     221310 E=     -422.2642567187 steps=  335 RMS= 0.82234E-03 Markov E=    -425.9963838     t=   880655.7
Qu     221311 E=     -420.5541218404 steps=  313 RMS= 0.86224E-03 Markov E=    -425.9963838     t=   880656.6
Qu     221312 E=     -422.1730313509 steps=  318 RMS= 0.82064E-03 Markov E=    -425.9963838     t=   880657.5
Qu     221313 E=     -420.4263186817 steps=  374 RMS= 0.72763E-03 Markov E=    -425.9963838     t=   880658.6
Qu     221314 E=     -419.3274286572 steps=  356 RMS= 0.95620E-03 Markov E=    -425.9963838     t=   880659.6
Qu     221315 E=     -425.9963838090 steps=  271 RMS= 0.89025E-03 Markov E=    -425.9963838     t=   880660.3
Qu     221316 E=     -425.9963721903 steps=  273 RMS= 0.97657E-03 Markov E=    -425.9963838     t=   880661.0
Qu     221317 E=     -419.4949065033 steps=  318 RMS= 0.98189E-03 Markov E=    -425.9963722     t=   880661.9
Qu     221318 E=     -425.9963723602 steps=  251 RMS= 0.90458E-03 Markov E=    -425.9963722     t=   880662.5
Qu     221319 E=     -419.4949161264 steps=  349 RMS= 0.81654E-03 Markov E=    -425.9963724     t=   880663.5
Qu     221320 E=     -425.9963557263 steps=  250 RMS= 0.98315E-03 Markov E=    -425.9963724     t=   880664.1
Qu     221321 E=     -425.9963754792 steps=  260 RMS= 0.96579E-03 Markov E=    -425.9963557     t=   880664.8
Qu     221322 E=     -418.8842261019 steps=  434 RMS= 0.91666E-03 Markov E=    -425.9963755     t=   880666.2
Qu     221323 E=     -416.0053544145 steps=  372 RMS= 0.76736E-03 Markov E=    -425.9963755     t=   880667.3
Qu     221324 E=     -416.3109422928 steps=  391 RMS= 0.84387E-03 Markov E=    -425.9963755     t=   880668.4
Qu     221325 E=     -425.9963931912 steps=  286 RMS= 0.74547E-03 Markov E=    -425.9963755     t=   880669.2
Qu     221326 E=     -425.9963928685 steps=  350 RMS= 0.76716E-03 Markov E=    -425.9963932     t=   880670.2
Qu     221327 E=     -407.5544779449 steps=  375 RMS= 0.98244E-03 Markov E=    -425.9963929     t=   880671.3
Qu     221328 E=     -417.9899876017 steps=  311 RMS= 0.93878E-03 Markov E=    -425.9963929     t=   880672.1
Qu     221329 E=     -417.1246375611 steps=  355 RMS= 0.79084E-03 Markov E=    -425.9963929     t=   880673.2
Qu     221330 E=     -417.7065970381 steps=  371 RMS= 0.90696E-03 Markov E=    -425.9963929     t=   880674.3
Qu     221331 E=     -425.9963839695 steps=  225 RMS= 0.84681E-03 Markov E=    -425.9963929     t=   880674.8
Qu     221332 E=     -413.2009046839 steps=  320 RMS= 0.93582E-03 Markov E=    -425.9963840     t=   880675.7
Qu     221333 E=     -425.9963906502 steps=  273 RMS= 0.81474E-03 Markov E=    -425.9963840     t=   880676.4
Qu     221334 E=     -422.2642389747 steps=  301 RMS= 0.99476E-03 Markov E=    -425.9963907     t=   880677.2
Qu     221335 E=     -422.1730338940 steps=  317 RMS= 0.73900E-03 Markov E=    -425.9963907     t=   880678.0
Qu     221336 E=     -425.9963899885 steps=  261 RMS= 0.88799E-03 Markov E=    -425.9963907     t=   880678.7
Qu     221337 E=     -422.1730240068 steps=  360 RMS= 0.95956E-03 Markov E=    -425.9963900     t=   880679.7
Qu     221338 E=     -419.3274406022 steps=  365 RMS= 0.94404E-03 Markov E=    -425.9963900     t=   880680.8
Qu     221339 E=     -421.9793988352 steps=  302 RMS= 0.86120E-03 Markov E=    -425.9963900     t=   880681.6
Qu     221340 E=     -417.2988458219 steps=  371 RMS= 0.83486E-03 Markov E=    -425.9963900     t=   880682.7
Qu     221341 E=     -409.9844562705 steps=  355 RMS= 0.88255E-03 Markov E=    -425.9963900     t=   880683.7
Qu     221342 E=     -419.3274251833 steps=  363 RMS= 0.84635E-03 Markov E=    -425.9963900     t=   880684.8
Qu     221343 E=     -416.0049360768 steps=  364 RMS= 0.87285E-03 Markov E=    -425.9963900     t=   880685.8
Qu     221344 E=     -419.3274234310 steps=  356 RMS= 0.95673E-03 Markov E=    -425.9963900     t=   880686.9
Qu     221345 E=     -415.2189826475 steps=  402 RMS= 0.84809E-03 Markov E=    -425.9963900     t=   880688.1
Qu     221346 E=     -415.8267387453 steps=  418 RMS= 0.75854E-03 Markov E=    -425.9963900     t=   880689.4
Qu     221347 E=     -425.9963911587 steps=  294 RMS= 0.92864E-03 Markov E=    -425.9963900     t=   880690.1
Qu     221348 E=     -425.9963756955 steps=  331 RMS= 0.99419E-03 Markov E=    -425.9963912     t=   880691.1
Qu     221349 E=     -424.4896416554 steps=  344 RMS= 0.81511E-03 Markov E=    -425.9963757     t=   880692.1
Qu     221350 E=     -407.5082373009 steps=  349 RMS= 0.98091E-03 Markov E=    -425.9963757     t=   880693.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   17.5404 Temperature is now:    1.5000
Qu     221351 E=     -425.9963852338 steps=  270 RMS= 0.88630E-03 Markov E=    -425.9963757     t=   880693.7
Qu     221352 E=     -425.9963870648 steps=  293 RMS= 0.86226E-03 Markov E=    -425.9963852     t=   880694.5
Qu     221353 E=     -419.3274304476 steps=  347 RMS= 0.87707E-03 Markov E=    -425.9963871     t=   880695.5
Qu     221354 E=     -414.1601197137 steps=  551 RMS= 0.92213E-03 Markov E=    -425.9963871     t=   880697.5
Qu     221355 E=     -425.9963891572 steps=  281 RMS= 0.78114E-03 Markov E=    -425.9963871     t=   880698.3
Qu     221356 E=     -425.9963766469 steps=  282 RMS= 0.85308E-03 Markov E=    -425.9963892     t=   880699.0
Qu     221357 E=     -420.4263271803 steps=  304 RMS= 0.72364E-03 Markov E=    -425.9963766     t=   880699.9
Qu     221358 E=     -425.9963740691 steps=  280 RMS= 0.94751E-03 Markov E=    -425.9963766     t=   880700.6
Qu     221359 E=     -425.9963767294 steps=  284 RMS= 0.99286E-03 Markov E=    -425.9963741     t=   880701.3
Qu     221360 E=     -422.2642569455 steps=  289 RMS= 0.95927E-03 Markov E=    -425.9963767     t=   880702.1
Qu     221361 E=     -413.5717936676 steps=  484 RMS= 0.70828E-03 Markov E=    -422.2642569     t=   880703.7
Qu     221362 E=     -412.1246681783 steps=  471 RMS= 0.86679E-03 Markov E=    -422.2642569     t=   880705.3
Qu     221363 E=     -415.8267237664 steps=  380 RMS= 0.97827E-03 Markov E=    -422.2642569     t=   880706.4
Qu     221364 E=     -416.0049443364 steps=  340 RMS= 0.88661E-03 Markov E=    -422.2642569     t=   880707.4
Qu     221365 E=     -400.1601321809 steps=  734 RMS= 0.76945E-03 Markov E=    -422.2642569     t=   880710.5
Qu     221366 E=     -414.8262371251 steps=  361 RMS= 0.94262E-03 Markov E=    -422.2642569     t=   880711.5
Qu     221367 E=     -422.2642485486 steps=  294 RMS= 0.95363E-03 Markov E=    -422.2642569     t=   880712.3
Qu     221368 E=     -420.5541069766 steps=  356 RMS= 0.87360E-03 Markov E=    -422.2642485     t=   880713.3
Qu     221369 E=     -422.2642534685 steps=  309 RMS= 0.87835E-03 Markov E=    -422.2642485     t=   880714.1
Qu     221370 E=     -422.2642509807 steps=  295 RMS= 0.92358E-03 Markov E=    -422.2642535     t=   880714.9
Qu     221371 E=     -419.3274300872 steps=  390 RMS= 0.99345E-03 Markov E=    -422.2642510     t=   880716.1
Qu     221372 E=     -419.3274335782 steps=  324 RMS= 0.76786E-03 Markov E=    -419.3274301     t=   880717.0
Qu     221373 E=     -419.3274361454 steps=  422 RMS= 0.81006E-03 Markov E=    -419.3274336     t=   880718.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221374  did not converge
Qu     221374 E=   414808.8504171812 steps= 3996 RMS= 0.35874E-02 Markov E=    -419.3274361     t=   880739.9
Qu     221375 E=     -418.9026166777 steps=  451 RMS= 0.72543E-03 Markov E=    -419.3274361     t=   880741.4
Qu     221376 E=     -418.9026063741 steps=  340 RMS= 0.98140E-03 Markov E=    -418.9026167     t=   880742.4
Qu     221377 E=     -419.4948764537 steps=  404 RMS= 0.82433E-03 Markov E=    -418.9026064     t=   880743.7
Qu     221378 E=     -418.3543726653 steps=  263 RMS= 0.59296E-03 Markov E=    -419.4948765     t=   880744.4
Qu     221379 E=     -424.2835390779 steps=  274 RMS= 0.90024E-03 Markov E=    -418.3543727     t=   880745.1
Qu     221380 E=     -405.6506873415 steps=  513 RMS= 0.84713E-03 Markov E=    -424.2835391     t=   880746.9
Qu     221381 E=     -414.2279183740 steps=  363 RMS= 0.74679E-03 Markov E=    -424.2835391     t=   880747.9
Qu     221382 E=     -419.3274344691 steps=  384 RMS= 0.89892E-03 Markov E=    -424.2835391     t=   880749.1
Qu     221383 E=     -416.7623468600 steps=  323 RMS= 0.97131E-03 Markov E=    -424.2835391     t=   880749.9
Qu     221384 E=     -415.2190242300 steps=  681 RMS= 0.71742E-03 Markov E=    -424.2835391     t=   880752.6
Qu     221385 E=     -424.4896419683 steps=  272 RMS= 0.92325E-03 Markov E=    -424.2835391     t=   880753.3
Qu     221386 E=     -417.7156289044 steps=  283 RMS= 0.95982E-03 Markov E=    -424.4896420     t=   880754.0
Qu     221387 E=     -414.9020549153 steps=  567 RMS= 0.95751E-03 Markov E=    -424.4896420     t=   880756.1
Qu     221388 E=     -417.7156546540 steps=  348 RMS= 0.93667E-03 Markov E=    -424.4896420     t=   880757.1
Qu     221389 E=     -414.9020254569 steps=  445 RMS= 0.95146E-03 Markov E=    -424.4896420     t=   880758.5
Qu     221390 E=     -407.4160054827 steps=  378 RMS= 0.96077E-03 Markov E=    -424.4896420     t=   880759.6
Qu     221391 E=     -422.6096577967 steps=  310 RMS= 0.84753E-03 Markov E=    -424.4896420     t=   880760.5
Qu     221392 E=     -424.4983347620 steps=  316 RMS= 0.79729E-03 Markov E=    -424.4896420     t=   880761.3
Qu     221393 E=     -424.4983373142 steps=  304 RMS= 0.90934E-03 Markov E=    -424.4983348     t=   880762.1
Qu     221394 E=     -417.7724293967 steps=  341 RMS= 0.99827E-03 Markov E=    -424.4983373     t=   880763.1
Qu     221395 E=     -417.7724144032 steps=  353 RMS= 0.96619E-03 Markov E=    -424.4983373     t=   880764.1
Qu     221396 E=     -418.6021568000 steps=  394 RMS= 0.89918E-03 Markov E=    -424.4983373     t=   880765.3
Qu     221397 E=     -424.4983228317 steps=  279 RMS= 0.85739E-03 Markov E=    -424.4983373     t=   880766.0
Qu     221398 E=     -424.4983164387 steps=  315 RMS= 0.97757E-03 Markov E=    -424.4983228     t=   880766.9
Qu     221399 E=     -424.4983342234 steps=  277 RMS= 0.88122E-03 Markov E=    -424.4983164     t=   880767.6
Qu     221400 E=     -416.3733917134 steps=  415 RMS= 0.97008E-03 Markov E=    -424.4983342     t=   880768.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   18.4174 Temperature is now:    1.5000
Qu     221401 E=     -424.4983130856 steps=  268 RMS= 0.93563E-03 Markov E=    -424.4983342     t=   880769.7
Qu     221402 E=     -418.5568907568 steps=  328 RMS= 0.96188E-03 Markov E=    -424.4983131     t=   880770.6
Qu     221403 E=     -424.4983315008 steps=  461 RMS= 0.97371E-03 Markov E=    -424.4983131     t=   880772.1
Qu     221404 E=     -424.4983414428 steps=  394 RMS= 0.98883E-03 Markov E=    -424.4983315     t=   880773.3
Qu     221405 E=     -408.3485044469 steps=  349 RMS= 0.95935E-03 Markov E=    -424.4983414     t=   880774.3
Qu     221406 E=     -415.0704130681 steps=  413 RMS= 0.85620E-03 Markov E=    -424.4983414     t=   880775.6
Qu     221407 E=     -424.4983411449 steps=  282 RMS= 0.88834E-03 Markov E=    -424.4983414     t=   880776.3
Qu     221408 E=     -410.0964516953 steps=  628 RMS= 0.90429E-03 Markov E=    -424.4983411     t=   880778.8
Qu     221409 E=     -424.4983434097 steps=  415 RMS= 0.97655E-03 Markov E=    -424.4983411     t=   880780.1
Qu     221410 E=     -424.4983240289 steps=  291 RMS= 0.82625E-03 Markov E=    -424.4983434     t=   880780.9
Qu     221411 E=     -424.4983436471 steps=  324 RMS= 0.86084E-03 Markov E=    -424.4983240     t=   880781.7
Qu     221412 E=     -415.7113151442 steps=  366 RMS= 0.97106E-03 Markov E=    -424.4983436     t=   880782.8
Qu     221413 E=     -420.1002110817 steps=  332 RMS= 0.73661E-03 Markov E=    -424.4983436     t=   880783.7
Qu     221414 E=     -417.0201439668 steps=  345 RMS= 0.96480E-03 Markov E=    -424.4983436     t=   880784.7
Qu     221415 E=     -415.7113039553 steps=  341 RMS= 0.94949E-03 Markov E=    -424.4983436     t=   880785.7
Qu     221416 E=     -415.2165914627 steps=  548 RMS= 0.73458E-03 Markov E=    -424.4983436     t=   880787.7
Qu     221417 E=     -424.4983395132 steps=  303 RMS= 0.77010E-03 Markov E=    -424.4983436     t=   880788.5
Qu     221418 E=     -424.4983417362 steps=  304 RMS= 0.85241E-03 Markov E=    -424.4983395     t=   880789.4
Qu     221419 E=     -417.7724356133 steps=  392 RMS= 0.94040E-03 Markov E=    -424.4983417     t=   880790.5
Qu     221420 E=     -424.4983444882 steps=  255 RMS= 0.92892E-03 Markov E=    -424.4983417     t=   880791.2
Qu     221421 E=     -419.0465979062 steps=  372 RMS= 0.96341E-03 Markov E=    -424.4983445     t=   880792.3
Qu     221422 E=     -416.3733947711 steps=  389 RMS= 0.97199E-03 Markov E=    -424.4983445     t=   880793.5
Qu     221423 E=     -424.4983307499 steps=  259 RMS= 0.95848E-03 Markov E=    -424.4983445     t=   880794.1
Qu     221424 E=     -424.4983335936 steps=  284 RMS= 0.89084E-03 Markov E=    -424.4983307     t=   880794.9
Qu     221425 E=     -424.4983281398 steps=  302 RMS= 0.90910E-03 Markov E=    -424.4983336     t=   880795.7
Qu     221426 E=     -424.4983115456 steps=  281 RMS= 0.98454E-03 Markov E=    -424.4983281     t=   880796.4
Qu     221427 E=     -416.1319822773 steps=  338 RMS= 0.92525E-03 Markov E=    -424.4983115     t=   880797.4
Qu     221428 E=     -424.4983386771 steps=  284 RMS= 0.86684E-03 Markov E=    -424.4983115     t=   880798.1
Qu     221429 E=     -416.5852035331 steps=  440 RMS= 0.84599E-03 Markov E=    -424.4983387     t=   880799.5
Qu     221430 E=     -411.9053761715 steps=  313 RMS= 0.95442E-03 Markov E=    -424.4983387     t=   880800.4
Qu     221431 E=     -415.8056102067 steps=  520 RMS= 0.97611E-03 Markov E=    -424.4983387     t=   880802.2
Qu     221432 E=     -414.0309407652 steps=  310 RMS= 0.94735E-03 Markov E=    -424.4983387     t=   880803.1
Qu     221433 E=     -424.4983310342 steps=  258 RMS= 0.82427E-03 Markov E=    -424.4983387     t=   880803.7
Qu     221434 E=     -415.7620966184 steps=  353 RMS= 0.99339E-03 Markov E=    -424.4983310     t=   880804.8
Qu     221435 E=     -406.3285090672 steps=  511 RMS= 0.83053E-03 Markov E=    -424.4983310     t=   880806.5
Qu     221436 E=     -424.4983398828 steps=  315 RMS= 0.91803E-03 Markov E=    -424.4983310     t=   880807.4
Qu     221437 E=     -413.9356327498 steps=  918 RMS= 0.94105E-03 Markov E=    -424.4983399     t=   880811.4
Qu     221438 E=     -424.4983240830 steps=  305 RMS= 0.93922E-03 Markov E=    -424.4983399     t=   880812.2
Qu     221439 E=     -411.1284111551 steps=  475 RMS= 0.96125E-03 Markov E=    -424.4983241     t=   880813.8
Qu     221440 E=     -420.1002078248 steps=  296 RMS= 0.97867E-03 Markov E=    -424.4983241     t=   880814.6
Qu     221441 E=     -424.4983401328 steps=  266 RMS= 0.73393E-03 Markov E=    -424.4983241     t=   880815.3
Qu     221442 E=     -422.6096620645 steps=  317 RMS= 0.88395E-03 Markov E=    -424.4983401     t=   880816.2
Qu     221443 E=     -417.7724308030 steps=  355 RMS= 0.77419E-03 Markov E=    -424.4983401     t=   880817.2
Qu     221444 E=     -420.1002027682 steps=  321 RMS= 0.81452E-03 Markov E=    -424.4983401     t=   880818.1
Qu     221445 E=     -417.7724276285 steps=  328 RMS= 0.91111E-03 Markov E=    -424.4983401     t=   880819.0
Qu     221446 E=     -420.1002077730 steps=  293 RMS= 0.87098E-03 Markov E=    -424.4983401     t=   880819.8
Qu     221447 E=     -424.4983280758 steps=  297 RMS= 0.91452E-03 Markov E=    -424.4983401     t=   880820.6
Qu     221448 E=     -418.5568670863 steps=  337 RMS= 0.98547E-03 Markov E=    -424.4983281     t=   880821.5
Qu     221449 E=     -424.4983342160 steps=  311 RMS= 0.89001E-03 Markov E=    -424.4983281     t=   880822.4
Qu     221450 E=     -418.5569114053 steps=  353 RMS= 0.82403E-03 Markov E=    -424.4983342     t=   880823.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   19.3383 Temperature is now:    1.5000
Qu     221451 E=     -424.4983289172 steps=  309 RMS= 0.93870E-03 Markov E=    -424.4983342     t=   880824.2
Qu     221452 E=     -416.7110210632 steps=  370 RMS= 0.85870E-03 Markov E=    -424.4983289     t=   880825.3
Qu     221453 E=     -405.3710962955 steps=  385 RMS= 0.86061E-03 Markov E=    -424.4983289     t=   880826.4
Qu     221454 E=     -418.6021599220 steps=  361 RMS= 0.97126E-03 Markov E=    -424.4983289     t=   880827.5
Qu     221455 E=     -418.6021674724 steps=  350 RMS= 0.75067E-03 Markov E=    -424.4983289     t=   880828.5
Qu     221456 E=     -418.6021504990 steps=  350 RMS= 0.97251E-03 Markov E=    -424.4983289     t=   880829.5
Qu     221457 E=     -405.9824321220 steps=  305 RMS= 0.95669E-03 Markov E=    -424.4983289     t=   880830.3
Qu     221458 E=     -424.4983315566 steps=  297 RMS= 0.92624E-03 Markov E=    -424.4983289     t=   880831.1
Qu     221459 E=     -422.6096583640 steps=  259 RMS= 0.99781E-03 Markov E=    -424.4983316     t=   880831.8
Qu     221460 E=     -407.7520536631 steps=  337 RMS= 0.80721E-03 Markov E=    -422.6096584     t=   880832.8
Qu     221461 E=     -422.6096581902 steps=  316 RMS= 0.80517E-03 Markov E=    -422.6096584     t=   880833.6
Qu     221462 E=     -417.5005940724 steps=  514 RMS= 0.94718E-03 Markov E=    -422.6096582     t=   880835.4
Qu     221463 E=     -412.1247018093 steps=  547 RMS= 0.95087E-03 Markov E=    -422.6096582     t=   880837.4
Qu     221464 E=     -422.6096363427 steps=  247 RMS= 0.95583E-03 Markov E=    -422.6096582     t=   880838.0
Qu     221465 E=     -422.6096625835 steps=  288 RMS= 0.92983E-03 Markov E=    -422.6096363     t=   880838.8
Qu     221466 E=     -422.6096415538 steps=  193 RMS= 0.89801E-03 Markov E=    -422.6096626     t=   880839.2
Qu     221467 E=     -422.6096346840 steps=  331 RMS= 0.89743E-03 Markov E=    -422.6096416     t=   880840.1
Qu     221468 E=     -411.8539836959 steps=  456 RMS= 0.98278E-03 Markov E=    -422.6096347     t=   880841.6
Qu     221469 E=     -419.5602014963 steps=  390 RMS= 0.95906E-03 Markov E=    -422.6096347     t=   880842.8
Qu     221470 E=     -417.4582581576 steps=  406 RMS= 0.92723E-03 Markov E=    -422.6096347     t=   880844.0
Qu     221471 E=     -422.6096391768 steps=  273 RMS= 0.99434E-03 Markov E=    -422.6096347     t=   880844.7
Qu     221472 E=     -419.5602206128 steps=  325 RMS= 0.80965E-03 Markov E=    -422.6096392     t=   880845.6
Qu     221473 E=     -416.4661120073 steps=  577 RMS= 0.87270E-03 Markov E=    -422.6096392     t=   880847.8
Qu     221474 E=     -417.8905381258 steps=  434 RMS= 0.95625E-03 Markov E=    -422.6096392     t=   880849.1
Qu     221475 E=     -403.1331106050 steps=  356 RMS= 0.88680E-03 Markov E=    -422.6096392     t=   880850.2
Qu     221476 E=     -419.5602239649 steps=  332 RMS= 0.92836E-03 Markov E=    -422.6096392     t=   880851.1
Qu     221477 E=     -417.5005515136 steps=  319 RMS= 0.96692E-03 Markov E=    -419.5602240     t=   880852.0
Qu     221478 E=     -419.5602107756 steps=  380 RMS= 0.95814E-03 Markov E=    -417.5005515     t=   880853.1
Qu     221479 E=     -419.5602104311 steps=  328 RMS= 0.88266E-03 Markov E=    -419.5602108     t=   880854.0
Qu     221480 E=     -402.3005626649 steps=  515 RMS= 0.99158E-03 Markov E=    -419.5602104     t=   880855.8
Qu     221481 E=     -422.6096750612 steps=  311 RMS= 0.65307E-03 Markov E=    -419.5602104     t=   880856.6
Qu     221482 E=     -419.5602218260 steps=  362 RMS= 0.91935E-03 Markov E=    -422.6096751     t=   880857.7
Qu     221483 E=     -407.7520549002 steps=  370 RMS= 0.89664E-03 Markov E=    -422.6096751     t=   880858.7
Qu     221484 E=     -415.1103069955 steps=  861 RMS= 0.88636E-03 Markov E=    -422.6096751     t=   880862.4
Qu     221485 E=     -422.6096627578 steps=  272 RMS= 0.89662E-03 Markov E=    -422.6096751     t=   880863.1
Qu     221486 E=     -419.9153788757 steps=  303 RMS= 0.97961E-03 Markov E=    -422.6096628     t=   880863.9
Qu     221487 E=     -419.9153758401 steps=  304 RMS= 0.93946E-03 Markov E=    -422.6096628     t=   880864.8
Qu     221488 E=     -417.8905231099 steps=  378 RMS= 0.91157E-03 Markov E=    -422.6096628     t=   880865.9
Qu     221489 E=     -419.5602177912 steps=  337 RMS= 0.79277E-03 Markov E=    -422.6096628     t=   880866.8
Qu     221490 E=     -422.6096519408 steps=  300 RMS= 0.93018E-03 Markov E=    -422.6096628     t=   880867.6
Qu     221491 E=     -412.5860581897 steps=  380 RMS= 0.89385E-03 Markov E=    -422.6096519     t=   880868.8
Qu     221492 E=     -422.6096667747 steps=  313 RMS= 0.94322E-03 Markov E=    -422.6096519     t=   880869.6
Qu     221493 E=     -417.5005602524 steps=  271 RMS= 0.87823E-03 Markov E=    -422.6096668     t=   880870.3
Qu     221494 E=     -422.6096495722 steps=  286 RMS= 0.81362E-03 Markov E=    -422.6096668     t=   880871.0
Qu     221495 E=     -411.8539979849 steps=  483 RMS= 0.97737E-03 Markov E=    -422.6096496     t=   880872.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221496  did not converge
Qu     221496 E=   400961.2061690280 steps= 5374 RMS= 0.14960E-02 Markov E=    -422.6096496     t=   880902.5
Qu     221497 E=     -419.5601969033 steps=  349 RMS= 0.95733E-03 Markov E=    -422.6096496     t=   880903.5
Qu     221498 E=     -422.6096570805 steps=  268 RMS= 0.92516E-03 Markov E=    -422.6096496     t=   880904.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221499  did not converge
Qu     221499 E=   555759.1463618916 steps= 2712 RMS= 0.21519E-01 Markov E=    -422.6096571     t=   880918.2
Qu     221500 E=     -414.8085984245 steps=  318 RMS= 0.99505E-03 Markov E=    -422.6096571     t=   880919.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     221501 E=     -422.6096665161 steps=  324 RMS= 0.98763E-03 Markov E=    -422.6096571     t=   880920.1
Qu     221502 E=     -416.6445118034 steps=  461 RMS= 0.83376E-03 Markov E=    -422.6096665     t=   880921.6
Qu     221503 E=     -416.7373388286 steps=  336 RMS= 0.90883E-03 Markov E=    -422.6096665     t=   880922.6
Qu     221504 E=     -419.5602176389 steps=  403 RMS= 0.87865E-03 Markov E=    -422.6096665     t=   880923.8
Qu     221505 E=     -416.7373192690 steps=  320 RMS= 0.93538E-03 Markov E=    -422.6096665     t=   880924.7
Qu     221506 E=     -422.6096446533 steps=  276 RMS= 0.89052E-03 Markov E=    -422.6096665     t=   880925.4
Qu     221507 E=     -419.5602233900 steps=  361 RMS= 0.93440E-03 Markov E=    -422.6096447     t=   880926.5
Qu     221508 E=     -422.6096424474 steps=  269 RMS= 0.92095E-03 Markov E=    -422.6096447     t=   880927.2
Qu     221509 E=     -417.8905352051 steps=  404 RMS= 0.89554E-03 Markov E=    -422.6096424     t=   880928.4
Qu     221510 E=     -417.5005896438 steps=  400 RMS= 0.77007E-03 Markov E=    -422.6096424     t=   880929.7
Qu     221511 E=     -417.9418069422 steps=  423 RMS= 0.98689E-03 Markov E=    -422.6096424     t=   880931.0
Qu     221512 E=     -417.5005950843 steps=  401 RMS= 0.71252E-03 Markov E=    -422.6096424     t=   880932.2
Qu     221513 E=     -417.5005941583 steps=  400 RMS= 0.63860E-03 Markov E=    -422.6096424     t=   880933.4
Qu     221514 E=     -419.5602202612 steps=  309 RMS= 0.92355E-03 Markov E=    -417.5005942     t=   880934.3
Qu     221515 E=     -419.5601824759 steps=  309 RMS= 0.93323E-03 Markov E=    -419.5602203     t=   880935.1
Qu     221516 E=     -415.0071838544 steps=  339 RMS= 0.97223E-03 Markov E=    -419.5601825     t=   880936.1
Qu     221517 E=     -419.5602118439 steps=  369 RMS= 0.99853E-03 Markov E=    -419.5601825     t=   880937.2
Qu     221518 E=     -419.5601903776 steps=  267 RMS= 0.90764E-03 Markov E=    -419.5602118     t=   880937.8
Qu     221519 E=     -414.9020634976 steps=  618 RMS= 0.94171E-03 Markov E=    -419.5601904     t=   880940.2
Qu     221520 E=     -422.6096587322 steps=  301 RMS= 0.88339E-03 Markov E=    -419.5601904     t=   880941.0
Qu     221521 E=     -418.5852959278 steps=  304 RMS= 0.98588E-03 Markov E=    -422.6096587     t=   880941.9
Qu     221522 E=     -413.4809766537 steps=  313 RMS= 0.92081E-03 Markov E=    -422.6096587     t=   880942.7
Qu     221523 E=     -424.4983348292 steps=  310 RMS= 0.97361E-03 Markov E=    -422.6096587     t=   880943.6
Qu     221524 E=     -424.4983419970 steps=  316 RMS= 0.69069E-03 Markov E=    -424.4983348     t=   880944.4
Qu     221525 E=     -415.7097693767 steps=  373 RMS= 0.96544E-03 Markov E=    -424.4983420     t=   880945.5
Qu     221526 E=     -417.3838330276 steps=  404 RMS= 0.96251E-03 Markov E=    -424.4983420     t=   880946.8
Qu     221527 E=     -415.7620958243 steps=  374 RMS= 0.86381E-03 Markov E=    -424.4983420     t=   880947.9
Qu     221528 E=     -424.4983313866 steps=  304 RMS= 0.95721E-03 Markov E=    -424.4983420     t=   880948.7
Qu     221529 E=     -422.6096488128 steps=  289 RMS= 0.87063E-03 Markov E=    -424.4983314     t=   880949.4
Qu     221530 E=     -424.4983390366 steps=  272 RMS= 0.93991E-03 Markov E=    -424.4983314     t=   880950.1
Qu     221531 E=     -424.4983331430 steps=  284 RMS= 0.83175E-03 Markov E=    -424.4983390     t=   880950.9
Qu     221532 E=     -418.6021412431 steps=  350 RMS= 0.86173E-03 Markov E=    -424.4983331     t=   880951.9
Qu     221533 E=     -424.4983209117 steps=  331 RMS= 0.97199E-03 Markov E=    -424.4983331     t=   880952.8
Qu     221534 E=     -424.4983390585 steps=  397 RMS= 0.81791E-03 Markov E=    -424.4983209     t=   880954.0
Qu     221535 E=     -424.4983335867 steps=  343 RMS= 0.99203E-03 Markov E=    -424.4983391     t=   880955.0
Qu     221536 E=     -424.4983159291 steps=  339 RMS= 0.90648E-03 Markov E=    -424.4983336     t=   880955.9
Qu     221537 E=     -418.6021555622 steps=  362 RMS= 0.83514E-03 Markov E=    -424.4983159     t=   880957.0
Qu     221538 E=     -424.4983419352 steps=  270 RMS= 0.93904E-03 Markov E=    -424.4983159     t=   880957.7
Qu     221539 E=     -424.4983250507 steps=  277 RMS= 0.78489E-03 Markov E=    -424.4983419     t=   880958.4
Qu     221540 E=     -422.6096675151 steps=  315 RMS= 0.88457E-03 Markov E=    -424.4983251     t=   880959.3
Qu     221541 E=     -400.6871900258 steps=  549 RMS= 0.94065E-03 Markov E=    -424.4983251     t=   880961.2
Qu     221542 E=     -411.2511741137 steps=  825 RMS= 0.97071E-03 Markov E=    -424.4983251     t=   880964.7
Qu     221543 E=     -424.4983417842 steps=  286 RMS= 0.92652E-03 Markov E=    -424.4983251     t=   880965.5
Qu     221544 E=     -424.4983377022 steps=  381 RMS= 0.90650E-03 Markov E=    -424.4983418     t=   880966.6
Qu     221545 E=     -422.7897096121 steps=  469 RMS= 0.85569E-03 Markov E=    -424.4983377     t=   880968.2
Qu     221546 E=     -415.1367679176 steps=  330 RMS= 0.79945E-03 Markov E=    -424.4983377     t=   880969.2
Qu     221547 E=     -422.6096441146 steps=  270 RMS= 0.78920E-03 Markov E=    -424.4983377     t=   880969.9
Qu     221548 E=     -417.7724244356 steps=  319 RMS= 0.96954E-03 Markov E=    -424.4983377     t=   880970.7
Qu     221549 E=     -417.7724149853 steps=  303 RMS= 0.96564E-03 Markov E=    -424.4983377     t=   880971.5
Qu     221550 E=     -422.6096549786 steps=  322 RMS= 0.88818E-03 Markov E=    -424.4983377     t=   880972.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     221551 E=     -418.5568971316 steps=  325 RMS= 0.98848E-03 Markov E=    -424.4983377     t=   880973.3
Qu     221552 E=     -420.1002059629 steps=  304 RMS= 0.95151E-03 Markov E=    -424.4983377     t=   880974.1
Qu     221553 E=     -422.6096731586 steps=  327 RMS= 0.90193E-03 Markov E=    -424.4983377     t=   880975.1
Qu     221554 E=     -422.6096449650 steps=  279 RMS= 0.96869E-03 Markov E=    -422.6096732     t=   880975.8
Qu     221555 E=     -416.0053529830 steps=  450 RMS= 0.98279E-03 Markov E=    -422.6096450     t=   880977.3
Qu     221556 E=     -414.9018786245 steps=  575 RMS= 0.97594E-03 Markov E=    -422.6096450     t=   880979.4
Qu     221557 E=     -418.4201312998 steps=  293 RMS= 0.99035E-03 Markov E=    -422.6096450     t=   880980.1
Qu     221558 E=     -407.3068177228 steps=  544 RMS= 0.94679E-03 Markov E=    -422.6096450     t=   880982.1
Qu     221559 E=     -405.1895654533 steps=  465 RMS= 0.82809E-03 Markov E=    -422.6096450     t=   880983.6
Qu     221560 E=     -422.6096484826 steps=  304 RMS= 0.99081E-03 Markov E=    -422.6096450     t=   880984.4
Qu     221561 E=     -419.5602100394 steps=  338 RMS= 0.51659E-03 Markov E=    -422.6096485     t=   880985.4
Qu     221562 E=     -403.9156056680 steps=  355 RMS= 0.77350E-03 Markov E=    -422.6096485     t=   880986.4
Qu     221563 E=     -419.9153750995 steps=  289 RMS= 0.89811E-03 Markov E=    -422.6096485     t=   880987.1
Qu     221564 E=     -416.7373182340 steps=  349 RMS= 0.91092E-03 Markov E=    -422.6096485     t=   880988.1
Qu     221565 E=     -422.6096524500 steps=  289 RMS= 0.95032E-03 Markov E=    -422.6096485     t=   880988.9
Qu     221566 E=     -408.6961776485 steps=  293 RMS= 0.96083E-03 Markov E=    -422.6096525     t=   880989.7
Qu     221567 E=     -422.6096333776 steps=  284 RMS= 0.97091E-03 Markov E=    -422.6096525     t=   880990.4
Qu     221568 E=     -417.8905355752 steps=  398 RMS= 0.85524E-03 Markov E=    -422.6096334     t=   880991.6
Qu     221569 E=     -402.1088273100 steps=  585 RMS= 0.87383E-03 Markov E=    -422.6096334     t=   880993.8
Qu     221570 E=     -407.3236866106 steps=  471 RMS= 0.75519E-03 Markov E=    -422.6096334     t=   880995.4
Qu     221571 E=     -417.8904854900 steps=  292 RMS= 0.99227E-03 Markov E=    -422.6096334     t=   880996.1
Qu     221572 E=     -416.4661078431 steps=  371 RMS= 0.98398E-03 Markov E=    -422.6096334     t=   880997.2
Qu     221573 E=     -419.5602231580 steps=  424 RMS= 0.83395E-03 Markov E=    -422.6096334     t=   880998.6
Qu     221574 E=     -416.0826893574 steps=  379 RMS= 0.92475E-03 Markov E=    -422.6096334     t=   880999.7
Qu     221575 E=     -407.4566135917 steps=  329 RMS= 0.89722E-03 Markov E=    -422.6096334     t=   881000.6
Qu     221576 E=     -419.5602092173 steps=  360 RMS= 0.91606E-03 Markov E=    -422.6096334     t=   881001.6
Qu     221577 E=     -424.4983325619 steps=  302 RMS= 0.86015E-03 Markov E=    -422.6096334     t=   881002.4
Qu     221578 E=     -414.4501976766 steps=  367 RMS= 0.78228E-03 Markov E=    -424.4983326     t=   881003.5
Qu     221579 E=     -424.4983239134 steps=  295 RMS= 0.96215E-03 Markov E=    -424.4983326     t=   881004.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221580  did not converge
Qu     221580 E=  1808429.9148135730 steps= 7377 RMS= 0.38587E-01 Markov E=    -424.4983239     t=   881045.5
Qu     221581 E=     -415.2463923146 steps=  436 RMS= 0.85561E-03 Markov E=    -424.4983239     t=   881046.9
Qu     221582 E=     -418.6021601593 steps=  386 RMS= 0.91212E-03 Markov E=    -424.4983239     t=   881048.0
Qu     221583 E=     -422.6096639920 steps=  295 RMS= 0.80956E-03 Markov E=    -424.4983239     t=   881048.8
Qu     221584 E=     -424.4983262347 steps=  285 RMS= 0.94400E-03 Markov E=    -424.4983239     t=   881049.6
Qu     221585 E=     -400.9164209732 steps=  616 RMS= 0.90603E-03 Markov E=    -424.4983262     t=   881051.9
Qu     221586 E=     -414.3684745626 steps=  483 RMS= 0.98595E-03 Markov E=    -424.4983262     t=   881053.5
Qu     221587 E=     -416.8646581578 steps=  396 RMS= 0.84242E-03 Markov E=    -424.4983262     t=   881054.7
Qu     221588 E=     -415.5959191506 steps=  490 RMS= 0.89829E-03 Markov E=    -424.4983262     t=   881056.4
Qu     221589 E=     -424.4983341879 steps=  292 RMS= 0.88374E-03 Markov E=    -424.4983262     t=   881057.1
Qu     221590 E=     -424.4983411085 steps=  347 RMS= 0.94508E-03 Markov E=    -424.4983342     t=   881058.2
Qu     221591 E=     -411.8053042272 steps=  354 RMS= 0.80787E-03 Markov E=    -424.4983411     t=   881059.2
Qu     221592 E=     -419.7728940541 steps=  297 RMS= 0.86490E-03 Markov E=    -424.4983411     t=   881060.0
Qu     221593 E=     -418.5569017589 steps=  352 RMS= 0.99479E-03 Markov E=    -424.4983411     t=   881061.0
Qu     221594 E=     -411.3872881583 steps=  385 RMS= 0.98924E-03 Markov E=    -424.4983411     t=   881062.1
Qu     221595 E=     -419.5602221807 steps=  333 RMS= 0.86062E-03 Markov E=    -424.4983411     t=   881063.1
Qu     221596 E=     -415.7882317300 steps=  636 RMS= 0.97122E-03 Markov E=    -424.4983411     t=   881065.5
Qu     221597 E=     -417.7724333541 steps=  392 RMS= 0.82005E-03 Markov E=    -424.4983411     t=   881066.7
Qu     221598 E=     -424.4983255902 steps=  266 RMS= 0.90748E-03 Markov E=    -424.4983411     t=   881067.4
Qu     221599 E=     -424.4983478081 steps=  494 RMS= 0.98984E-03 Markov E=    -424.4983256     t=   881069.1
Qu     221600 E=     -418.6021590436 steps=  845 RMS= 0.89283E-03 Markov E=    -424.4983478     t=   881072.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   20.3052 Temperature is now:    1.5000
Qu     221601 E=     -418.6021664208 steps=  381 RMS= 0.86237E-03 Markov E=    -424.4983478     t=   881073.8
Qu     221602 E=     -418.6021554782 steps=  379 RMS= 0.96610E-03 Markov E=    -424.4983478     t=   881074.9
Qu     221603 E=     -408.4188607546 steps=  360 RMS= 0.91473E-03 Markov E=    -424.4983478     t=   881075.9
Qu     221604 E=     -401.6014279342 steps=  397 RMS= 0.94008E-03 Markov E=    -424.4983478     t=   881077.2
Qu     221605 E=     -424.4983114187 steps=  276 RMS= 0.99804E-03 Markov E=    -424.4983478     t=   881077.9
Qu     221606 E=     -391.0567371590 steps=  528 RMS= 0.97156E-03 Markov E=    -424.4983114     t=   881079.7
Qu     221607 E=     -424.4983415056 steps=  315 RMS= 0.86463E-03 Markov E=    -424.4983114     t=   881080.5
Qu     221608 E=     -418.5568945265 steps=  306 RMS= 0.84561E-03 Markov E=    -424.4983415     t=   881081.4
Qu     221609 E=     -415.5959123405 steps=  302 RMS= 0.66188E-03 Markov E=    -424.4983415     t=   881082.2
Qu     221610 E=     -418.6021419461 steps=  318 RMS= 0.98614E-03 Markov E=    -424.4983415     t=   881083.0
Qu     221611 E=     -415.4858343058 steps=  317 RMS= 0.97255E-03 Markov E=    -424.4983415     t=   881083.9
Qu     221612 E=     -411.4352826117 steps=  357 RMS= 0.98919E-03 Markov E=    -424.4983415     t=   881084.9
Qu     221613 E=     -424.4983149902 steps=  285 RMS= 0.96502E-03 Markov E=    -424.4983415     t=   881085.7
Qu     221614 E=     -402.2565640357 steps=  786 RMS= 0.63449E-03 Markov E=    -424.4983150     t=   881088.9
Qu     221615 E=     -418.4955664741 steps=  301 RMS= 0.95844E-03 Markov E=    -424.4983150     t=   881089.7
Qu     221616 E=     -424.4983389226 steps=  275 RMS= 0.79175E-03 Markov E=    -424.4983150     t=   881090.4
Qu     221617 E=     -418.6021547773 steps=  331 RMS= 0.85162E-03 Markov E=    -424.4983389     t=   881091.3
Qu     221618 E=     -411.6414151285 steps=  342 RMS= 0.77364E-03 Markov E=    -424.4983389     t=   881092.3
Qu     221619 E=     -419.0466529314 steps=  506 RMS= 0.96977E-03 Markov E=    -424.4983389     t=   881094.1
Qu     221620 E=     -418.4201155808 steps=  369 RMS= 0.97766E-03 Markov E=    -424.4983389     t=   881095.1
Qu     221621 E=     -412.4531300130 steps=  597 RMS= 0.82056E-03 Markov E=    -424.4983389     t=   881097.4
Qu     221622 E=     -424.4983410653 steps=  604 RMS= 0.93475E-03 Markov E=    -424.4983389     t=   881099.7
Qu     221623 E=     -424.4983352322 steps=  279 RMS= 0.85942E-03 Markov E=    -424.4983411     t=   881100.4
Qu     221624 E=     -415.7169272493 steps=  409 RMS= 0.96994E-03 Markov E=    -424.4983352     t=   881101.7
Qu     221625 E=     -424.4983400038 steps=  286 RMS= 0.87082E-03 Markov E=    -424.4983352     t=   881102.4
Qu     221626 E=     -417.7724221168 steps=  289 RMS= 0.96964E-03 Markov E=    -424.4983400     t=   881103.2
Qu     221627 E=     -418.5853070904 steps=  326 RMS= 0.88892E-03 Markov E=    -424.4983400     t=   881104.1
Qu     221628 E=     -413.9331689157 steps=  671 RMS= 0.92936E-03 Markov E=    -424.4983400     t=   881106.8
Qu     221629 E=     -424.4983273250 steps=  304 RMS= 0.92150E-03 Markov E=    -424.4983400     t=   881107.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221630  did not converge
Qu     221630 E=   414805.7074073117 steps= 4653 RMS= 0.21285E-02 Markov E=    -424.4983273     t=   881133.0
Qu     221631 E=     -422.6096529196 steps=  271 RMS= 0.98720E-03 Markov E=    -424.4983273     t=   881133.7
Qu     221632 E=     -422.6096445554 steps=  316 RMS= 0.96977E-03 Markov E=    -422.6096529     t=   881134.6
Qu     221633 E=     -417.4582831262 steps=  367 RMS= 0.77556E-03 Markov E=    -422.6096446     t=   881135.6
Qu     221634 E=     -407.3235914875 steps=  486 RMS= 0.99754E-03 Markov E=    -422.6096446     t=   881137.3
Qu     221635 E=     -422.6096508407 steps=  294 RMS= 0.95917E-03 Markov E=    -422.6096446     t=   881138.1
Qu     221636 E=     -422.6096702846 steps=  358 RMS= 0.88934E-03 Markov E=    -422.6096508     t=   881139.1
Qu     221637 E=     -422.6096475511 steps=  316 RMS= 0.99729E-03 Markov E=    -422.6096703     t=   881140.0
Qu     221638 E=     -422.6096479314 steps=  289 RMS= 0.85744E-03 Markov E=    -422.6096476     t=   881140.7
Qu     221639 E=     -417.8905319084 steps=  370 RMS= 0.99212E-03 Markov E=    -422.6096479     t=   881141.8
Qu     221640 E=     -419.9153562333 steps=  341 RMS= 0.83694E-03 Markov E=    -422.6096479     t=   881142.8
Qu     221641 E=     -422.6096580108 steps=  288 RMS= 0.98252E-03 Markov E=    -422.6096479     t=   881143.5
Qu     221642 E=     -416.9931610824 steps=  371 RMS= 0.89331E-03 Markov E=    -422.6096580     t=   881144.6
Qu     221643 E=     -417.8240263977 steps=  348 RMS= 0.90997E-03 Markov E=    -422.6096580     t=   881145.6
Qu     221644 E=     -422.6096535260 steps=  278 RMS= 0.91481E-03 Markov E=    -422.6096580     t=   881146.3
Qu     221645 E=     -417.8905437894 steps=  518 RMS= 0.95558E-03 Markov E=    -422.6096535     t=   881148.2
Qu     221646 E=     -418.5852917575 steps=  321 RMS= 0.85032E-03 Markov E=    -422.6096535     t=   881149.1
Qu     221647 E=     -419.9153370161 steps=  303 RMS= 0.96871E-03 Markov E=    -418.5852918     t=   881149.9
Qu     221648 E=     -414.4879474307 steps=  373 RMS= 0.99938E-03 Markov E=    -419.9153370     t=   881151.0
Qu     221649 E=     -410.8673256793 steps=  624 RMS= 0.96312E-03 Markov E=    -419.9153370     t=   881153.4
Qu     221650 E=     -419.9153840132 steps=  443 RMS= 0.89417E-03 Markov E=    -419.9153370     t=   881154.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     221651 E=     -419.9153686509 steps=  291 RMS= 0.94912E-03 Markov E=    -419.9153840     t=   881155.6
Qu     221652 E=     -418.8931312904 steps=  374 RMS= 0.87033E-03 Markov E=    -419.9153687     t=   881156.7
Qu     221653 E=     -419.9153804551 steps=  410 RMS= 0.82213E-03 Markov E=    -419.9153687     t=   881158.0
Qu     221654 E=     -419.9153698270 steps=  438 RMS= 0.97173E-03 Markov E=    -419.9153805     t=   881159.4
Qu     221655 E=     -417.8905303322 steps=  454 RMS= 0.95547E-03 Markov E=    -419.9153698     t=   881160.9
Qu     221656 E=     -415.7238418338 steps=  822 RMS= 0.95140E-03 Markov E=    -419.9153698     t=   881164.4
Qu     221657 E=     -403.9303451472 steps=  540 RMS= 0.87986E-03 Markov E=    -419.9153698     t=   881166.3
Qu     221658 E=     -419.9153891069 steps=  416 RMS= 0.58855E-03 Markov E=    -419.9153698     t=   881167.6
Qu     221659 E=     -410.7001356264 steps=  464 RMS= 0.95345E-03 Markov E=    -419.9153891     t=   881169.1
Qu     221660 E=     -419.9153736416 steps=  291 RMS= 0.98627E-03 Markov E=    -419.9153891     t=   881169.9
Qu     221661 E=     -419.9153855334 steps=  365 RMS= 0.83444E-03 Markov E=    -419.9153736     t=   881170.9
Qu     221662 E=     -418.2375612625 steps=  582 RMS= 0.97129E-03 Markov E=    -419.9153855     t=   881173.1
Qu     221663 E=     -418.7822666070 steps=  308 RMS= 0.81495E-03 Markov E=    -419.9153855     t=   881173.9
Qu     221664 E=     -418.7823085398 steps=  252 RMS= 0.93258E-03 Markov E=    -418.7822666     t=   881174.5
Qu     221665 E=     -418.7822916392 steps=  295 RMS= 0.66118E-03 Markov E=    -418.7823085     t=   881175.3
Qu     221666 E=     -418.7823110511 steps=  460 RMS= 0.78886E-03 Markov E=    -418.7822916     t=   881176.8
Qu     221667 E=     -418.7823101998 steps=  315 RMS= 0.91919E-03 Markov E=    -418.7823111     t=   881177.7
Qu     221668 E=     -417.6345425622 steps=  310 RMS= 0.89562E-03 Markov E=    -418.7823102     t=   881178.5
Qu     221669 E=     -419.4189167827 steps=  292 RMS= 0.99191E-03 Markov E=    -417.6345426     t=   881179.3
Qu     221670 E=     -419.4189610075 steps=  339 RMS= 0.89017E-03 Markov E=    -419.4189168     t=   881180.3
Qu     221671 E=     -419.4189447939 steps=  295 RMS= 0.85936E-03 Markov E=    -419.4189610     t=   881181.0
Qu     221672 E=     -414.7778296804 steps=  379 RMS= 0.95550E-03 Markov E=    -419.4189448     t=   881182.2
Qu     221673 E=     -409.7344270722 steps=  355 RMS= 0.83328E-03 Markov E=    -419.4189448     t=   881183.2
Qu     221674 E=     -417.6131631994 steps=  713 RMS= 0.92439E-03 Markov E=    -419.4189448     t=   881186.0
Qu     221675 E=     -415.7359820424 steps=  312 RMS= 0.91700E-03 Markov E=    -419.4189448     t=   881186.9
Qu     221676 E=     -419.4189417844 steps=  286 RMS= 0.99683E-03 Markov E=    -419.4189448     t=   881187.7
Qu     221677 E=     -414.7978783399 steps=  391 RMS= 0.84090E-03 Markov E=    -419.4189418     t=   881188.9
Qu     221678 E=     -419.4189555272 steps=  494 RMS= 0.76511E-03 Markov E=    -419.4189418     t=   881190.6
Qu     221679 E=     -389.4549217562 steps=  751 RMS= 0.68470E-03 Markov E=    -419.4189555     t=   881193.7
Qu     221680 E=     -421.0092325830 steps=  310 RMS= 0.87711E-03 Markov E=    -419.4189555     t=   881194.5
Qu     221681 E=     -407.6137938937 steps=  503 RMS= 0.96988E-03 Markov E=    -421.0092326     t=   881196.3
Qu     221682 E=     -421.0092256064 steps=  317 RMS= 0.82526E-03 Markov E=    -421.0092326     t=   881197.1
Qu     221683 E=     -421.0092402110 steps=  497 RMS= 0.96348E-03 Markov E=    -421.0092256     t=   881198.9
Qu     221684 E=     -418.2287163280 steps=  418 RMS= 0.82881E-03 Markov E=    -421.0092402     t=   881200.2
Qu     221685 E=     -414.0167780107 steps=  372 RMS= 0.90101E-03 Markov E=    -421.0092402     t=   881201.3
Qu     221686 E=     -406.2291411732 steps=  427 RMS= 0.96763E-03 Markov E=    -421.0092402     t=   881202.6
Qu     221687 E=     -416.0850069972 steps=  349 RMS= 0.92813E-03 Markov E=    -421.0092402     t=   881203.6
Qu     221688 E=     -421.0092421369 steps=  298 RMS= 0.87067E-03 Markov E=    -421.0092402     t=   881204.4
Qu     221689 E=     -416.0053408826 steps=  390 RMS= 0.94792E-03 Markov E=    -421.0092421     t=   881205.6
Qu     221690 E=     -418.2285824732 steps=  304 RMS= 0.96776E-03 Markov E=    -421.0092421     t=   881206.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221691  did not converge
Qu     221691 E=  1808434.2714477320 steps= 3989 RMS= 0.10554     Markov E=    -421.0092421     t=   881228.2
Qu     221692 E=     -421.0092359267 steps=  306 RMS= 0.80331E-03 Markov E=    -421.0092421     t=   881229.0
Qu     221693 E=     -421.0092278218 steps=  270 RMS= 0.74861E-03 Markov E=    -421.0092359     t=   881229.7
Qu     221694 E=     -414.9521494894 steps=  327 RMS= 0.86659E-03 Markov E=    -421.0092278     t=   881230.6
Qu     221695 E=     -421.0092250396 steps=  271 RMS= 0.97200E-03 Markov E=    -421.0092278     t=   881231.3
Qu     221696 E=     -421.0092190371 steps=  280 RMS= 0.98173E-03 Markov E=    -421.0092250     t=   881232.1
Qu     221697 E=     -416.0850059435 steps=  370 RMS= 0.82133E-03 Markov E=    -421.0092190     t=   881233.2
Qu     221698 E=     -416.0547008125 steps=  254 RMS= 0.92345E-03 Markov E=    -421.0092190     t=   881233.8
Qu     221699 E=     -416.0546945666 steps=  338 RMS= 0.91676E-03 Markov E=    -421.0092190     t=   881234.8
Qu     221700 E=     -414.9521652498 steps=  440 RMS= 0.90681E-03 Markov E=    -421.0092190     t=   881236.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     221701 E=     -395.4922592971 steps=  790 RMS= 0.86095E-03 Markov E=    -421.0092190     t=   881239.5
Qu     221702 E=     -413.3839249362 steps=  592 RMS= 0.93516E-03 Markov E=    -421.0092190     t=   881241.7
Qu     221703 E=     -413.1024858255 steps=  435 RMS= 0.99257E-03 Markov E=    -421.0092190     t=   881243.1
Qu     221704 E=     -421.0092440946 steps=  276 RMS= 0.99467E-03 Markov E=    -421.0092190     t=   881243.8
Qu     221705 E=     -421.0092079068 steps=  289 RMS= 0.93127E-03 Markov E=    -421.0092441     t=   881244.6
Qu     221706 E=     -418.2287114453 steps=  373 RMS= 0.90510E-03 Markov E=    -421.0092079     t=   881245.6
Qu     221707 E=     -421.0092388378 steps=  329 RMS= 0.95146E-03 Markov E=    -421.0092079     t=   881246.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221708  did not converge
Qu     221708 E=  1015551.6370921010 steps= 6715 RMS= 0.23433E-01 Markov E=    -421.0092388     t=   881283.9
Qu     221709 E=     -415.7537994441 steps=  386 RMS= 0.95235E-03 Markov E=    -421.0092388     t=   881285.0
Qu     221710 E=     -421.0092434053 steps=  277 RMS= 0.82690E-03 Markov E=    -421.0092388     t=   881285.7
Qu     221711 E=     -399.9517372656 steps=  488 RMS= 0.97318E-03 Markov E=    -421.0092434     t=   881287.4
Qu     221712 E=     -421.0092159226 steps=  275 RMS= 0.97635E-03 Markov E=    -421.0092434     t=   881288.1
Qu     221713 E=     -414.9521512229 steps=  406 RMS= 0.95005E-03 Markov E=    -421.0092159     t=   881289.3
Qu     221714 E=     -412.8001710620 steps=  370 RMS= 0.89201E-03 Markov E=    -421.0092159     t=   881290.4
Qu     221715 E=     -414.9521571221 steps=  431 RMS= 0.94947E-03 Markov E=    -421.0092159     t=   881291.8
Qu     221716 E=     -398.8738339447 steps=  450 RMS= 0.97264E-03 Markov E=    -421.0092159     t=   881293.2
Qu     221717 E=     -419.4189519714 steps=  342 RMS= 0.97393E-03 Markov E=    -421.0092159     t=   881294.2
Qu     221718 E=     -419.4189198362 steps=  244 RMS= 0.81359E-03 Markov E=    -419.4189520     t=   881294.8
Qu     221719 E=     -416.0849974060 steps=  471 RMS= 0.95279E-03 Markov E=    -419.4189198     t=   881296.4
Qu     221720 E=     -419.4189365834 steps=  248 RMS= 0.96060E-03 Markov E=    -419.4189198     t=   881297.0
Qu     221721 E=     -421.1145262989 steps=  303 RMS= 0.98807E-03 Markov E=    -419.4189366     t=   881297.8
Qu     221722 E=     -395.2121017764 steps=  493 RMS= 0.68114E-03 Markov E=    -421.1145263     t=   881299.5
Qu     221723 E=     -382.3261240268 steps=  402 RMS= 0.96013E-03 Markov E=    -421.1145263     t=   881300.7
Qu     221724 E=     -405.4609996811 steps=  580 RMS= 0.99073E-03 Markov E=    -421.1145263     t=   881302.9
Qu     221725 E=     -392.7445690359 steps=  628 RMS= 0.90369E-03 Markov E=    -421.1145263     t=   881305.3
Qu     221726 E=     -421.1145343189 steps=  296 RMS= 0.82993E-03 Markov E=    -421.1145263     t=   881306.1
WARNING - Quench  221727  did not converge
Qu     221727 E=   970569.9654439652 steps=10000 RMS= 0.46682     Markov E=    -421.1145343     t=   881361.3
Qu     221728 E=     -405.9742125884 steps=  432 RMS= 0.91257E-03 Markov E=    -421.1145343     t=   881362.7
Qu     221729 E=     -414.0858640515 steps=  340 RMS= 0.86249E-03 Markov E=    -421.1145343     t=   881363.7
Qu     221730 E=     -424.8462513720 steps=  304 RMS= 0.89706E-03 Markov E=    -421.1145343     t=   881364.5
Qu     221731 E=     -421.1421546284 steps=  289 RMS= 0.99464E-03 Markov E=    -424.8462514     t=   881365.3
Qu     221732 E=     -420.3926780649 steps=  405 RMS= 0.90362E-03 Markov E=    -424.8462514     t=   881366.5
Qu     221733 E=     -417.2456200665 steps=  340 RMS= 0.84259E-03 Markov E=    -420.3926781     t=   881367.5
Qu     221734 E=     -417.2456029952 steps=  313 RMS= 0.74150E-03 Markov E=    -417.2456201     t=   881368.3
Qu     221735 E=     -420.3926491568 steps=  288 RMS= 0.98857E-03 Markov E=    -417.2456030     t=   881369.1
Qu     221736 E=     -417.2456219659 steps=  358 RMS= 0.94068E-03 Markov E=    -420.3926492     t=   881370.1
Qu     221737 E=     -420.3926592888 steps=  327 RMS= 0.85400E-03 Markov E=    -420.3926492     t=   881371.0
Qu     221738 E=     -415.3148103331 steps=  385 RMS= 0.96009E-03 Markov E=    -420.3926593     t=   881372.2
Qu     221739 E=     -420.3926592174 steps=  287 RMS= 0.89898E-03 Markov E=    -420.3926593     t=   881373.0
Qu     221740 E=     -417.2456283629 steps=  386 RMS= 0.77644E-03 Markov E=    -420.3926592     t=   881374.1
Qu     221741 E=     -415.3148041315 steps=  454 RMS= 0.90210E-03 Markov E=    -420.3926592     t=   881375.6
Qu     221742 E=     -417.2456102958 steps=  289 RMS= 0.93895E-03 Markov E=    -420.3926592     t=   881376.4
Qu     221743 E=     -417.0677061110 steps=  549 RMS= 0.92601E-03 Markov E=    -420.3926592     t=   881378.4
Qu     221744 E=     -415.1903164384 steps=  299 RMS= 0.73444E-03 Markov E=    -420.3926592     t=   881379.2
Qu     221745 E=     -418.3366064766 steps=  360 RMS= 0.95276E-03 Markov E=    -420.3926592     t=   881380.3
Qu     221746 E=     -414.2246271677 steps=  815 RMS= 0.95214E-03 Markov E=    -420.3926592     t=   881383.7
Qu     221747 E=     -417.0677008810 steps=  447 RMS= 0.91259E-03 Markov E=    -420.3926592     t=   881385.2
Qu     221748 E=     -414.7037533393 steps=  382 RMS= 0.91357E-03 Markov E=    -420.3926592     t=   881386.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221749  did not converge
Qu     221749 E=   431492.2355279511 steps= 5155 RMS= 0.51999E-02 Markov E=    -420.3926592     t=   881414.4
Qu     221750 E=     -420.3926630302 steps=  272 RMS= 0.73356E-03 Markov E=    -420.3926592     t=   881415.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     221751 E=     -418.3366191724 steps=  298 RMS= 0.77184E-03 Markov E=    -420.3926630     t=   881415.9
Qu     221752 E=     -404.9352480678 steps=  514 RMS= 0.86295E-03 Markov E=    -420.3926630     t=   881417.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221753  did not converge
Qu     221753 E=  1808436.6485167830 steps= 4877 RMS= 0.52315E-01 Markov E=    -420.3926630     t=   881444.5
Qu     221754 E=     -420.3926565330 steps=  281 RMS= 0.97155E-03 Markov E=    -420.3926630     t=   881445.2
Qu     221755 E=     -396.6067069344 steps=  545 RMS= 0.89175E-03 Markov E=    -420.3926565     t=   881447.2
Qu     221756 E=     -403.9055938469 steps=  444 RMS= 0.77991E-03 Markov E=    -420.3926565     t=   881448.6
Qu     221757 E=     -414.5909013950 steps=  339 RMS= 0.90470E-03 Markov E=    -420.3926565     t=   881449.5
Qu     221758 E=     -409.9793226060 steps=  574 RMS= 0.93048E-03 Markov E=    -420.3926565     t=   881451.7
Qu     221759 E=     -417.2456237142 steps=  398 RMS= 0.92369E-03 Markov E=    -420.3926565     t=   881452.9
Qu     221760 E=     -417.2456206611 steps=  326 RMS= 0.79068E-03 Markov E=    -417.2456237     t=   881453.8
Qu     221761 E=     -417.2456271995 steps=  371 RMS= 0.79717E-03 Markov E=    -417.2456207     t=   881454.9
Qu     221762 E=     -413.8757585556 steps=  336 RMS= 0.78235E-03 Markov E=    -417.2456272     t=   881455.8
Qu     221763 E=     -415.1903101370 steps=  315 RMS= 0.81287E-03 Markov E=    -417.2456272     t=   881456.7
Qu     221764 E=     -415.1903315769 steps=  395 RMS= 0.94812E-03 Markov E=    -415.1903101     t=   881457.9
Qu     221765 E=     -417.2456218651 steps=  302 RMS= 0.82623E-03 Markov E=    -415.1903316     t=   881458.7
Qu     221766 E=     -409.3994171841 steps=  798 RMS= 0.86807E-03 Markov E=    -417.2456219     t=   881462.0
Qu     221767 E=     -401.7791795451 steps=  648 RMS= 0.95100E-03 Markov E=    -417.2456219     t=   881464.2
Qu     221768 E=     -417.2456171983 steps=  256 RMS= 0.97705E-03 Markov E=    -417.2456219     t=   881464.8
Qu     221769 E=     -417.2456277042 steps=  320 RMS= 0.66050E-03 Markov E=    -417.2456172     t=   881465.7
Qu     221770 E=     -408.2964876829 steps=  552 RMS= 0.86471E-03 Markov E=    -417.2456277     t=   881467.4
Qu     221771 E=     -417.2456254872 steps=  352 RMS= 0.90530E-03 Markov E=    -417.2456277     t=   881468.3
Qu     221772 E=     -417.2456311929 steps=  385 RMS= 0.87052E-03 Markov E=    -417.2456255     t=   881469.4
Qu     221773 E=     -417.2456231710 steps=  379 RMS= 0.92738E-03 Markov E=    -417.2456312     t=   881470.4
Qu     221774 E=     -416.2361283455 steps=  325 RMS= 0.97493E-03 Markov E=    -417.2456232     t=   881471.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221775  did not converge
Qu     221775 E=   555757.3970298379 steps= 5414 RMS= 0.86804E-01 Markov E=    -416.2361283     t=   881495.3
Qu     221776 E=     -415.5485810140 steps=  287 RMS= 0.88607E-03 Markov E=    -416.2361283     t=   881496.0
Qu     221777 E=     -413.6205659568 steps=  449 RMS= 0.87171E-03 Markov E=    -415.5485810     t=   881497.3
Qu     221778 E=     -413.6205492337 steps=  438 RMS= 0.99198E-03 Markov E=    -413.6205660     t=   881498.5
Qu     221779 E=     -412.0705439241 steps=  457 RMS= 0.98827E-03 Markov E=    -413.6205492     t=   881499.8
Qu     221780 E=     -412.0705290739 steps=  326 RMS= 0.98800E-03 Markov E=    -412.0705439     t=   881500.7
Qu     221781 E=     -415.8696049571 steps=  526 RMS= 0.88568E-03 Markov E=    -412.0705291     t=   881502.3
Qu     221782 E=     -417.2456067969 steps=  326 RMS= 0.90324E-03 Markov E=    -415.8696050     t=   881503.1
Qu     221783 E=     -415.8696409238 steps=  381 RMS= 0.80286E-03 Markov E=    -417.2456068     t=   881504.2
Qu     221784 E=     -412.0705419623 steps=  416 RMS= 0.89171E-03 Markov E=    -415.8696409     t=   881505.3
Qu     221785 E=     -420.3926739747 steps=  335 RMS= 0.96938E-03 Markov E=    -415.8696409     t=   881506.2
Qu     221786 E=     -417.2456190573 steps=  464 RMS= 0.92580E-03 Markov E=    -420.3926740     t=   881507.6
Qu     221787 E=     -413.6205346241 steps=  370 RMS= 0.99581E-03 Markov E=    -420.3926740     t=   881508.6
Qu     221788 E=     -417.2455830433 steps=  331 RMS= 0.94673E-03 Markov E=    -420.3926740     t=   881509.4
Qu     221789 E=     -420.3926544827 steps=  300 RMS= 0.87953E-03 Markov E=    -420.3926740     t=   881510.2
Qu     221790 E=     -406.3448793105 steps=  730 RMS= 0.96369E-03 Markov E=    -420.3926545     t=   881512.6
Qu     221791 E=     -420.3926697898 steps=  308 RMS= 0.95954E-03 Markov E=    -420.3926545     t=   881513.4
Qu     221792 E=     -420.3926655728 steps=  273 RMS= 0.97666E-03 Markov E=    -420.3926698     t=   881514.1
Qu     221793 E=     -413.6205525916 steps=  473 RMS= 0.96483E-03 Markov E=    -420.3926656     t=   881515.5
Qu     221794 E=     -414.5908906476 steps=  317 RMS= 0.91239E-03 Markov E=    -420.3926656     t=   881516.3
Qu     221795 E=     -414.5909057809 steps=  379 RMS= 0.92759E-03 Markov E=    -420.3926656     t=   881517.3
Qu     221796 E=     -413.6205376826 steps=  417 RMS= 0.95304E-03 Markov E=    -420.3926656     t=   881518.5
Qu     221797 E=     -420.3926759487 steps=  289 RMS= 0.92003E-03 Markov E=    -420.3926656     t=   881519.2
Qu     221798 E=     -415.3147935551 steps=  330 RMS= 0.91302E-03 Markov E=    -420.3926759     t=   881520.1
Qu     221799 E=     -396.7129057163 steps=  687 RMS= 0.90547E-03 Markov E=    -420.3926759     t=   881522.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221800  did not converge
Qu     221800 E=   414045.4640655522 steps= 6217 RMS= 0.28690E-02 Markov E=    -420.3926759     t=   881550.4
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     221801 E=     -418.3365924906 steps=  315 RMS= 0.87581E-03 Markov E=    -420.3926759     t=   881551.2
Qu     221802 E=     -405.0427089566 steps=  497 RMS= 0.99686E-03 Markov E=    -418.3365925     t=   881552.7
Qu     221803 E=     -418.3365845705 steps=  268 RMS= 0.89976E-03 Markov E=    -418.3365925     t=   881553.4
Qu     221804 E=     -418.3365989486 steps=  398 RMS= 0.98063E-03 Markov E=    -418.3365846     t=   881554.5
Qu     221805 E=     -418.3365988221 steps=  317 RMS= 0.88297E-03 Markov E=    -418.3365989     t=   881555.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221806  did not converge
Qu     221806 E=   431484.8259194065 steps= 7836 RMS= 0.20378E-01 Markov E=    -418.3365988     t=   881591.4
Qu     221807 E=     -401.6750414265 steps=  691 RMS= 0.99785E-03 Markov E=    -418.3365988     t=   881593.7
Qu     221808 E=     -408.4723798126 steps=  621 RMS= 0.89534E-03 Markov E=    -418.3365988     t=   881595.8
Qu     221809 E=     -396.7962270368 steps=  597 RMS= 0.71267E-03 Markov E=    -418.3365988     t=   881597.7
Qu     221810 E=     -415.3148059824 steps=  432 RMS= 0.95686E-03 Markov E=    -418.3365988     t=   881598.9
Qu     221811 E=     -408.5109416503 steps=  442 RMS= 0.82259E-03 Markov E=    -418.3365988     t=   881600.2
Qu     221812 E=     -418.3366148275 steps=  276 RMS= 0.91431E-03 Markov E=    -418.3365988     t=   881600.9
Qu     221813 E=     -418.3365510889 steps=  299 RMS= 0.94274E-03 Markov E=    -418.3366148     t=   881601.6
Qu     221814 E=     -392.2439470544 steps=  987 RMS= 0.84181E-03 Markov E=    -418.3365511     t=   881605.2
Qu     221815 E=     -418.3365877491 steps=  358 RMS= 0.69510E-03 Markov E=    -418.3365511     t=   881606.2
Qu     221816 E=     -417.2973846298 steps=  376 RMS= 0.79819E-03 Markov E=    -418.3365877     t=   881607.2
Qu     221817 E=     -419.4678124324 steps=  361 RMS= 0.90455E-03 Markov E=    -417.2973846     t=   881608.1
Qu     221818 E=     -419.4678158959 steps=  339 RMS= 0.91720E-03 Markov E=    -419.4678124     t=   881609.0
Qu     221819 E=     -419.4678283381 steps=  296 RMS= 0.90439E-03 Markov E=    -419.4678159     t=   881609.8
Qu     221820 E=     -419.4678180716 steps=  300 RMS= 0.80002E-03 Markov E=    -419.4678283     t=   881610.5
Qu     221821 E=     -419.4678033448 steps=  692 RMS= 0.92550E-03 Markov E=    -419.4678181     t=   881612.9
Qu     221822 E=     -419.4677906814 steps=  328 RMS= 0.88994E-03 Markov E=    -419.4678033     t=   881613.7
Qu     221823 E=     -419.4677841713 steps=  559 RMS= 0.96986E-03 Markov E=    -419.4677907     t=   881615.5
Qu     221824 E=     -418.2426176943 steps=  425 RMS= 0.99516E-03 Markov E=    -419.4677842     t=   881616.7
Qu     221825 E=     -418.2426148866 steps=  320 RMS= 0.95259E-03 Markov E=    -418.2426177     t=   881617.5
Qu     221826 E=     -418.3947062769 steps=  473 RMS= 0.70176E-03 Markov E=    -418.2426149     t=   881619.0
Qu     221827 E=     -418.3946950432 steps=  288 RMS= 0.73482E-03 Markov E=    -418.3947063     t=   881619.7
Qu     221828 E=     -416.3402860424 steps=  481 RMS= 0.82999E-03 Markov E=    -418.3946950     t=   881621.1
Qu     221829 E=     -405.9337814235 steps=  438 RMS= 0.97706E-03 Markov E=    -418.3946950     t=   881622.4
Qu     221830 E=     -409.8897747461 steps=  750 RMS= 0.71501E-03 Markov E=    -418.3946950     t=   881625.0
Qu     221831 E=     -402.6648795667 steps=  861 RMS= 0.86894E-03 Markov E=    -418.3946950     t=   881628.0
Qu     221832 E=     -418.3946866713 steps=  279 RMS= 0.87811E-03 Markov E=    -418.3946950     t=   881628.7
Qu     221833 E=     -418.3946801513 steps=  241 RMS= 0.94770E-03 Markov E=    -418.3946867     t=   881629.3
Qu     221834 E=     -418.3946932930 steps=  466 RMS= 0.94784E-03 Markov E=    -418.3946802     t=   881630.7
Qu     221835 E=     -418.4524427300 steps=  573 RMS= 0.82371E-03 Markov E=    -418.3946933     t=   881632.5
Qu     221836 E=     -404.1119415778 steps=  626 RMS= 0.92548E-03 Markov E=    -418.4524427     t=   881634.6
Qu     221837 E=     -409.6080778601 steps=  417 RMS= 0.94907E-03 Markov E=    -418.4524427     t=   881635.8
Qu     221838 E=     -418.4483772666 steps=  299 RMS= 0.87850E-03 Markov E=    -418.4524427     t=   881636.5
Qu     221839 E=     -416.0049426992 steps=  342 RMS= 0.88938E-03 Markov E=    -418.4483773     t=   881637.4
Qu     221840 E=     -420.5540707541 steps=  421 RMS= 0.93131E-03 Markov E=    -418.4483773     t=   881638.6
Qu     221841 E=     -420.5540848567 steps=  292 RMS= 0.95000E-03 Markov E=    -420.5540708     t=   881639.3
Qu     221842 E=     -418.8804818689 steps=  438 RMS= 0.95153E-03 Markov E=    -420.5540849     t=   881640.6
Qu     221843 E=     -417.1935901558 steps=  442 RMS= 0.92680E-03 Markov E=    -420.5540849     t=   881641.9
Qu     221844 E=     -417.1935673811 steps=  375 RMS= 0.98569E-03 Markov E=    -420.5540849     t=   881642.9
Qu     221845 E=     -417.3809557891 steps=  283 RMS= 0.90504E-03 Markov E=    -420.5540849     t=   881643.6
Qu     221846 E=     -420.5541163865 steps=  399 RMS= 0.82346E-03 Markov E=    -420.5540849     t=   881644.7
WARNING - Quench  221847  did not converge
Qu     221847 E=  1672502.4242229870 steps=10000 RMS= 0.33637     Markov E=    -420.5541164     t=   881689.7
Qu     221848 E=     -422.1730166311 steps=  276 RMS= 0.98921E-03 Markov E=    -420.5541164     t=   881690.4
Qu     221849 E=     -415.5042684231 steps=  337 RMS= 0.97005E-03 Markov E=    -422.1730166     t=   881691.3
Qu     221850 E=     -422.1730132467 steps=  284 RMS= 0.89431E-03 Markov E=    -422.1730166     t=   881692.0
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     221851 E=     -422.1730277877 steps=  312 RMS= 0.93985E-03 Markov E=    -422.1730132     t=   881692.8
Qu     221852 E=     -417.2988277494 steps=  316 RMS= 0.96448E-03 Markov E=    -422.1730278     t=   881693.6
Qu     221853 E=     -393.3182809993 steps=  636 RMS= 0.95666E-03 Markov E=    -422.1730278     t=   881695.6
Qu     221854 E=     -416.0150213451 steps=  530 RMS= 0.99020E-03 Markov E=    -422.1730278     t=   881697.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221855  did not converge
Qu     221855 E=   418295.3650853583 steps= 5225 RMS= 0.38654E-02 Markov E=    -422.1730278     t=   881721.0
Qu     221856 E=     -407.5410493195 steps=  490 RMS= 0.90909E-03 Markov E=    -422.1730278     t=   881722.5
Qu     221857 E=     -409.9272417157 steps=  659 RMS= 0.76411E-03 Markov E=    -422.1730278     t=   881724.7
Qu     221858 E=     -419.3274190143 steps=  368 RMS= 0.69550E-03 Markov E=    -422.1730278     t=   881725.7
Qu     221859 E=     -419.3274330587 steps=  395 RMS= 0.95389E-03 Markov E=    -422.1730278     t=   881726.8
Qu     221860 E=     -413.5717896731 steps=  524 RMS= 0.98302E-03 Markov E=    -422.1730278     t=   881728.4
Qu     221861 E=     -417.1935291455 steps=  327 RMS= 0.91419E-03 Markov E=    -422.1730278     t=   881729.3
Qu     221862 E=     -415.2189840396 steps=  438 RMS= 0.94126E-03 Markov E=    -422.1730278     t=   881730.5
Qu     221863 E=     -416.0053328516 steps=  323 RMS= 0.98384E-03 Markov E=    -422.1730278     t=   881731.3
Qu     221864 E=     -417.1935457180 steps=  401 RMS= 0.93888E-03 Markov E=    -422.1730278     t=   881732.5
Qu     221865 E=     -416.0049399666 steps=  384 RMS= 0.97715E-03 Markov E=    -422.1730278     t=   881733.5
Qu     221866 E=     -416.9931394575 steps=  344 RMS= 0.87244E-03 Markov E=    -422.1730278     t=   881734.4
Qu     221867 E=     -420.5540940542 steps=  301 RMS= 0.95486E-03 Markov E=    -422.1730278     t=   881735.1
Qu     221868 E=     -414.0942128048 steps=  423 RMS= 0.87883E-03 Markov E=    -420.5540941     t=   881736.4
Qu     221869 E=     -401.8379932992 steps=  385 RMS= 0.85229E-03 Markov E=    -420.5540941     t=   881737.4
Qu     221870 E=     -420.5541132425 steps=  420 RMS= 0.91747E-03 Markov E=    -420.5540941     t=   881738.6
Qu     221871 E=     -412.7459253358 steps=  501 RMS= 0.87453E-03 Markov E=    -420.5541132     t=   881740.1
Qu     221872 E=     -417.1935556979 steps=  659 RMS= 0.72146E-03 Markov E=    -420.5541132     t=   881742.3
Qu     221873 E=     -417.1935679362 steps=  434 RMS= 0.89449E-03 Markov E=    -420.5541132     t=   881743.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221874  did not converge
Qu     221874 E=   555756.1007757410 steps= 6674 RMS= 0.53924E-01 Markov E=    -420.5541132     t=   881773.0
Qu     221875 E=     -416.0049365545 steps=  374 RMS= 0.91509E-03 Markov E=    -420.5541132     t=   881774.0
Qu     221876 E=     -417.1935573022 steps=  295 RMS= 0.99960E-03 Markov E=    -420.5541132     t=   881774.8
Qu     221877 E=     -416.8449964524 steps=  365 RMS= 0.98430E-03 Markov E=    -420.5541132     t=   881775.7
Qu     221878 E=     -420.5541038395 steps=  288 RMS= 0.82190E-03 Markov E=    -420.5541132     t=   881776.5
Qu     221879 E=     -417.1935718714 steps=  369 RMS= 0.92460E-03 Markov E=    -420.5541038     t=   881777.4
Qu     221880 E=     -420.5540973680 steps=  494 RMS= 0.83600E-03 Markov E=    -420.5541038     t=   881778.9
Qu     221881 E=     -416.3658702719 steps=  401 RMS= 0.77967E-03 Markov E=    -420.5540974     t=   881780.1
Qu     221882 E=     -416.2904843612 steps=  352 RMS= 0.82924E-03 Markov E=    -420.5540974     t=   881781.0
Qu     221883 E=     -410.7380828685 steps=  499 RMS= 0.88903E-03 Markov E=    -420.5540974     t=   881782.5
Qu     221884 E=     -420.5541137891 steps=  457 RMS= 0.95673E-03 Markov E=    -420.5540974     t=   881783.9
Qu     221885 E=     -422.1730149953 steps=  300 RMS= 0.81780E-03 Markov E=    -420.5541138     t=   881784.6
Qu     221886 E=     -415.2189918809 steps=  406 RMS= 0.98523E-03 Markov E=    -422.1730150     t=   881785.7
Qu     221887 E=     -419.3274380421 steps=  349 RMS= 0.82741E-03 Markov E=    -422.1730150     t=   881786.6
Qu     221888 E=     -422.1730180903 steps=  370 RMS= 0.87073E-03 Markov E=    -422.1730150     t=   881787.6
Qu     221889 E=     -419.3274205898 steps=  338 RMS= 0.81094E-03 Markov E=    -422.1730181     t=   881788.5
Qu     221890 E=     -422.6096589501 steps=  288 RMS= 0.99496E-03 Markov E=    -422.1730181     t=   881789.2
Qu     221891 E=     -394.9404785431 steps=  569 RMS= 0.80506E-03 Markov E=    -422.6096590     t=   881791.0
Qu     221892 E=     -388.3892400024 steps=  793 RMS= 0.83605E-03 Markov E=    -422.6096590     t=   881793.8
Qu     221893 E=     -422.6096530500 steps=  305 RMS= 0.90762E-03 Markov E=    -422.6096590     t=   881794.6
Qu     221894 E=     -417.5005905872 steps=  422 RMS= 0.66687E-03 Markov E=    -422.6096530     t=   881795.8
Qu     221895 E=     -417.8905275479 steps=  350 RMS= 0.90680E-03 Markov E=    -422.6096530     t=   881796.7
Qu     221896 E=     -419.5602167085 steps=  412 RMS= 0.99070E-03 Markov E=    -422.6096530     t=   881797.9
Qu     221897 E=     -419.5601882215 steps=  295 RMS= 0.93535E-03 Markov E=    -422.6096530     t=   881798.6
Qu     221898 E=     -403.6834599891 steps=  772 RMS= 0.77812E-03 Markov E=    -422.6096530     t=   881801.3
Qu     221899 E=     -419.9153585784 steps=  342 RMS= 0.81465E-03 Markov E=    -422.6096530     t=   881802.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221900  did not converge
Qu     221900 E=   414811.2653496970 steps= 6089 RMS= 0.11311E-01 Markov E=    -422.6096530     t=   881829.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     221901 E=     -422.6096498991 steps=  327 RMS= 0.94840E-03 Markov E=    -422.6096530     t=   881830.8
Qu     221902 E=     -411.4573385397 steps=  359 RMS= 0.91124E-03 Markov E=    -422.6096499     t=   881831.7
Qu     221903 E=     -419.7728990054 steps=  382 RMS= 0.95799E-03 Markov E=    -422.6096499     t=   881832.8
Qu     221904 E=     -419.9153784107 steps=  320 RMS= 0.94594E-03 Markov E=    -422.6096499     t=   881833.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221905  did not converge
Qu     221905 E=   555749.4052087944 steps= 6523 RMS= 0.75559E-02 Markov E=    -419.9153784     t=   881862.3
Qu     221906 E=     -424.4983451816 steps=  329 RMS= 0.80592E-03 Markov E=    -419.9153784     t=   881863.2
Qu     221907 E=     -424.4983297078 steps=  338 RMS= 0.78122E-03 Markov E=    -424.4983452     t=   881864.0
Qu     221908 E=     -415.0154698635 steps=  341 RMS= 0.88276E-03 Markov E=    -424.4983297     t=   881864.9
Qu     221909 E=     -409.9771850024 steps=  504 RMS= 0.83377E-03 Markov E=    -424.4983297     t=   881866.5
Qu     221910 E=     -419.0466514637 steps=  407 RMS= 0.97087E-03 Markov E=    -424.4983297     t=   881867.6
Qu     221911 E=     -424.4983350099 steps=  258 RMS= 0.84078E-03 Markov E=    -424.4983297     t=   881868.2
Qu     221912 E=     -415.8055761769 steps=  322 RMS= 0.94458E-03 Markov E=    -424.4983350     t=   881869.1
Qu     221913 E=     -417.7724299928 steps=  308 RMS= 0.87733E-03 Markov E=    -424.4983350     t=   881869.8
Qu     221914 E=     -424.4983335941 steps=  323 RMS= 0.95425E-03 Markov E=    -424.4983350     t=   881870.7
Qu     221915 E=     -414.0309391044 steps=  337 RMS= 0.91828E-03 Markov E=    -424.4983336     t=   881871.5
Qu     221916 E=     -424.4983429366 steps=  708 RMS= 0.94117E-03 Markov E=    -424.4983336     t=   881874.0
Qu     221917 E=     -415.7097722948 steps=  503 RMS= 0.97797E-03 Markov E=    -424.4983429     t=   881875.5
Qu     221918 E=     -413.0294414849 steps=  742 RMS= 0.80069E-03 Markov E=    -424.4983429     t=   881878.1
Qu     221919 E=     -424.0843678694 steps=  307 RMS= 0.99408E-03 Markov E=    -424.4983429     t=   881878.9
Qu     221920 E=     -424.4983398674 steps=  378 RMS= 0.98579E-03 Markov E=    -424.0843679     t=   881879.9
Qu     221921 E=     -387.1297495335 steps=  712 RMS= 0.76606E-03 Markov E=    -424.4983399     t=   881882.4
Qu     221922 E=     -424.4983310329 steps=  295 RMS= 0.97353E-03 Markov E=    -424.4983399     t=   881883.1
Qu     221923 E=     -400.4440996536 steps=  513 RMS= 0.77288E-03 Markov E=    -424.4983310     t=   881884.7
Qu     221924 E=     -415.0633065518 steps=  422 RMS= 0.99168E-03 Markov E=    -424.4983310     t=   881885.9
Qu     221925 E=     -418.8108290303 steps=  334 RMS= 0.92036E-03 Markov E=    -424.4983310     t=   881886.8
Qu     221926 E=     -424.4983306607 steps=  291 RMS= 0.96618E-03 Markov E=    -424.4983310     t=   881887.6
Qu     221927 E=     -402.8804191148 steps=  556 RMS= 0.94763E-03 Markov E=    -424.4983307     t=   881889.3
Qu     221928 E=     -418.5569080791 steps=  356 RMS= 0.96073E-03 Markov E=    -424.4983307     t=   881890.3
Qu     221929 E=     -422.6096583366 steps=  318 RMS= 0.92495E-03 Markov E=    -424.4983307     t=   881891.1
Qu     221930 E=     -424.4983261571 steps=  268 RMS= 0.94202E-03 Markov E=    -424.4983307     t=   881891.7
Qu     221931 E=     -415.7097732810 steps=  666 RMS= 0.84594E-03 Markov E=    -424.4983262     t=   881894.0
Qu     221932 E=     -417.7724270474 steps=  335 RMS= 0.87807E-03 Markov E=    -424.4983262     t=   881894.9
Qu     221933 E=     -417.7724318245 steps=  433 RMS= 0.78319E-03 Markov E=    -424.4983262     t=   881896.1
Qu     221934 E=     -397.4926504134 steps=  474 RMS= 0.90529E-03 Markov E=    -424.4983262     t=   881897.5
Qu     221935 E=     -414.0309436550 steps=  341 RMS= 0.85887E-03 Markov E=    -424.4983262     t=   881898.4
Qu     221936 E=     -424.4983475156 steps=  531 RMS= 0.67452E-03 Markov E=    -424.4983262     t=   881900.0
Qu     221937 E=     -409.5486848893 steps=  634 RMS= 0.61257E-03 Markov E=    -424.4983475     t=   881902.1
Qu     221938 E=     -417.7724347009 steps=  434 RMS= 0.82908E-03 Markov E=    -424.4983475     t=   881903.4
Qu     221939 E=     -416.9820052066 steps=  882 RMS= 0.71217E-03 Markov E=    -424.4983475     t=   881906.5
Qu     221940 E=     -417.8951229464 steps=  477 RMS= 0.92372E-03 Markov E=    -424.4983475     t=   881908.0
Qu     221941 E=     -416.4661077895 steps=  361 RMS= 0.95344E-03 Markov E=    -424.4983475     t=   881908.9
Qu     221942 E=     -409.0379239123 steps=  579 RMS= 0.87390E-03 Markov E=    -424.4983475     t=   881910.8
Qu     221943 E=     -417.7724361961 steps=  351 RMS= 0.96137E-03 Markov E=    -424.4983475     t=   881911.8
Qu     221944 E=     -415.7113074416 steps=  321 RMS= 0.78345E-03 Markov E=    -424.4983475     t=   881912.6
Qu     221945 E=     -404.1675876909 steps=  546 RMS= 0.89331E-03 Markov E=    -424.4983475     t=   881914.3
Qu     221946 E=     -418.5853128152 steps=  291 RMS= 0.90395E-03 Markov E=    -424.4983475     t=   881915.1
Qu     221947 E=     -415.8055797310 steps=  293 RMS= 0.87889E-03 Markov E=    -424.4983475     t=   881915.8
Qu     221948 E=     -424.4983358476 steps=  293 RMS= 0.87048E-03 Markov E=    -424.4983475     t=   881916.6
Qu     221949 E=     -417.7724351194 steps=  371 RMS= 0.97755E-03 Markov E=    -424.4983358     t=   881917.6
Qu     221950 E=     -405.7845218269 steps=  643 RMS= 0.99427E-03 Markov E=    -424.4983358     t=   881919.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     221951 E=     -418.5568751685 steps=  313 RMS= 0.97076E-03 Markov E=    -424.4983358     t=   881920.5
Qu     221952 E=     -408.2347228561 steps=  371 RMS= 0.92638E-03 Markov E=    -424.4983358     t=   881921.5
Qu     221953 E=     -407.4155460937 steps=  464 RMS= 0.97446E-03 Markov E=    -424.4983358     t=   881922.8
Qu     221954 E=     -407.4566206431 steps=  357 RMS= 0.93535E-03 Markov E=    -424.4983358     t=   881923.7
Qu     221955 E=     -395.3696610404 steps=  636 RMS= 0.94437E-03 Markov E=    -424.4983358     t=   881925.8
Qu     221956 E=     -418.5569175717 steps=  353 RMS= 0.89653E-03 Markov E=    -424.4983358     t=   881926.8
Qu     221957 E=     -418.6021409035 steps=  414 RMS= 0.91675E-03 Markov E=    -424.4983358     t=   881927.9
Qu     221958 E=     -417.4582764687 steps=  431 RMS= 0.91091E-03 Markov E=    -424.4983358     t=   881929.2
Qu     221959 E=     -415.7097621821 steps=  581 RMS= 0.94550E-03 Markov E=    -424.4983358     t=   881931.0
Qu     221960 E=     -400.9159554450 steps=  668 RMS= 0.94833E-03 Markov E=    -424.4983358     t=   881933.3
Qu     221961 E=     -424.4983137477 steps=  299 RMS= 0.99344E-03 Markov E=    -424.4983358     t=   881934.0
Qu     221962 E=     -405.7131791003 steps=  481 RMS= 0.82190E-03 Markov E=    -424.4983137     t=   881935.5
Qu     221963 E=     -407.3367466575 steps=  428 RMS= 0.91565E-03 Markov E=    -424.4983137     t=   881936.7
Qu     221964 E=     -417.7328819766 steps=  310 RMS= 0.97074E-03 Markov E=    -424.4983137     t=   881937.5
Qu     221965 E=     -415.7112998377 steps=  354 RMS= 0.81603E-03 Markov E=    -424.4983137     t=   881938.4
Qu     221966 E=     -420.1002127313 steps=  263 RMS= 0.92690E-03 Markov E=    -424.4983137     t=   881939.0
Qu     221967 E=     -418.5568985913 steps=  340 RMS= 0.76942E-03 Markov E=    -424.4983137     t=   881939.9
Qu     221968 E=     -424.4983239578 steps=  283 RMS= 0.99130E-03 Markov E=    -424.4983137     t=   881940.6
Qu     221969 E=     -424.4983505497 steps=  411 RMS= 0.90126E-03 Markov E=    -424.4983240     t=   881941.8
Qu     221970 E=     -417.7724076328 steps=  327 RMS= 0.94415E-03 Markov E=    -424.4983505     t=   881942.6
Qu     221971 E=     -424.4983291452 steps=  303 RMS= 0.89299E-03 Markov E=    -424.4983505     t=   881943.4
Qu     221972 E=     -412.3330023330 steps=  362 RMS= 0.97469E-03 Markov E=    -424.4983291     t=   881944.3
Qu     221973 E=     -418.6021549981 steps=  360 RMS= 0.97340E-03 Markov E=    -424.4983291     t=   881945.3
Qu     221974 E=     -424.4983256686 steps=  270 RMS= 0.87919E-03 Markov E=    -424.4983291     t=   881945.9
Qu     221975 E=     -421.7239666260 steps=  335 RMS= 0.88882E-03 Markov E=    -424.4983257     t=   881946.8
Qu     221976 E=     -424.0843663096 steps=  294 RMS= 0.86935E-03 Markov E=    -424.4983257     t=   881947.5
Qu     221977 E=     -418.0705713602 steps=  339 RMS= 0.97089E-03 Markov E=    -424.0843663     t=   881948.4
Qu     221978 E=     -418.6287692497 steps=  336 RMS= 0.94613E-03 Markov E=    -424.0843663     t=   881949.3
Qu     221979 E=     -424.4983347490 steps=  338 RMS= 0.98957E-03 Markov E=    -424.0843663     t=   881950.2
Qu     221980 E=     -417.7724348192 steps=  415 RMS= 0.96022E-03 Markov E=    -424.4983347     t=   881951.3
Qu     221981 E=     -408.1284740173 steps=  361 RMS= 0.84371E-03 Markov E=    -424.4983347     t=   881952.3
Qu     221982 E=     -424.4983437406 steps=  443 RMS= 0.87925E-03 Markov E=    -424.4983347     t=   881953.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  221983  did not converge
Qu     221983 E=  1672496.2218818960 steps= 5870 RMS= 0.10468     Markov E=    -424.4983437     t=   881980.0
Qu     221984 E=     -415.8056054875 steps=  298 RMS= 0.85062E-03 Markov E=    -424.4983437     t=   881980.7
Qu     221985 E=     -417.7724324182 steps=  384 RMS= 0.75019E-03 Markov E=    -424.4983437     t=   881981.7
Qu     221986 E=     -422.6096526884 steps=  279 RMS= 0.80286E-03 Markov E=    -424.4983437     t=   881982.4
Qu     221987 E=     -416.1041197811 steps=  400 RMS= 0.91279E-03 Markov E=    -424.4983437     t=   881983.5
Qu     221988 E=     -411.9053631508 steps=  309 RMS= 0.82391E-03 Markov E=    -424.4983437     t=   881984.3
Qu     221989 E=     -415.7113094850 steps=  319 RMS= 0.76837E-03 Markov E=    -424.4983437     t=   881985.1
Qu     221990 E=     -414.0986691977 steps=  462 RMS= 0.82693E-03 Markov E=    -424.4983437     t=   881986.5
Qu     221991 E=     -424.4983167596 steps=  292 RMS= 0.92914E-03 Markov E=    -424.4983437     t=   881987.2
Qu     221992 E=     -419.0466628429 steps=  405 RMS= 0.72592E-03 Markov E=    -424.4983168     t=   881988.3
Qu     221993 E=     -424.4983282288 steps=  288 RMS= 0.97746E-03 Markov E=    -424.4983168     t=   881989.0
Qu     221994 E=     -424.4983373179 steps=  373 RMS= 0.98996E-03 Markov E=    -424.4983282     t=   881990.0
Qu     221995 E=     -424.4983089823 steps=  340 RMS= 0.87842E-03 Markov E=    -424.4983373     t=   881990.9
Qu     221996 E=     -424.4983446496 steps=  524 RMS= 0.90174E-03 Markov E=    -424.4983090     t=   881992.5
Qu     221997 E=     -417.7724320157 steps=  342 RMS= 0.80728E-03 Markov E=    -424.4983446     t=   881993.4
Qu     221998 E=     -418.5569170395 steps=  353 RMS= 0.84897E-03 Markov E=    -424.4983446     t=   881994.4
Qu     221999 E=     -413.2937029964 steps=  362 RMS= 0.84724E-03 Markov E=    -424.4983446     t=   881995.4
Qu     222000 E=     -418.5568854345 steps=  340 RMS= 0.90584E-03 Markov E=    -424.4983446     t=   881996.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     222001 E=     -407.9998894332 steps=  413 RMS= 0.98054E-03 Markov E=    -424.4983446     t=   881997.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222002  did not converge
Qu     222002 E=  1015544.4599437910 steps= 4530 RMS= 0.12397E-01 Markov E=    -424.4983446     t=   882018.0
Qu     222003 E=     -415.7169017432 steps=  337 RMS= 0.92693E-03 Markov E=    -424.4983446     t=   882018.9
Qu     222004 E=     -415.0154768686 steps=  315 RMS= 0.82916E-03 Markov E=    -424.4983446     t=   882019.7
Qu     222005 E=     -422.6096515953 steps=  354 RMS= 0.97294E-03 Markov E=    -424.4983446     t=   882020.6
Qu     222006 E=     -424.4983175976 steps=  277 RMS= 0.85717E-03 Markov E=    -424.4983446     t=   882021.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222007  did not converge
Qu     222007 E=   414800.6197095686 steps= 4110 RMS= 0.54011E-02 Markov E=    -424.4983176     t=   882039.7
Qu     222008 E=     -424.4983303457 steps=  288 RMS= 0.93774E-03 Markov E=    -424.4983176     t=   882040.4
Qu     222009 E=     -416.4660999808 steps=  355 RMS= 0.97014E-03 Markov E=    -424.4983303     t=   882041.3
Qu     222010 E=     -424.4983346355 steps=  284 RMS= 0.92538E-03 Markov E=    -424.4983303     t=   882042.0
Qu     222011 E=     -418.6021659382 steps=  471 RMS= 0.90024E-03 Markov E=    -424.4983346     t=   882043.4
Qu     222012 E=     -417.1867375954 steps=  411 RMS= 0.73002E-03 Markov E=    -424.4983346     t=   882044.6
Qu     222013 E=     -411.9053446101 steps=  312 RMS= 0.93816E-03 Markov E=    -424.4983346     t=   882045.3
Qu     222014 E=     -404.1675646162 steps=  330 RMS= 0.91614E-03 Markov E=    -424.4983346     t=   882046.2
Qu     222015 E=     -415.7169377948 steps=  505 RMS= 0.88646E-03 Markov E=    -424.4983346     t=   882047.7
Qu     222016 E=     -417.7724151670 steps=  370 RMS= 0.68744E-03 Markov E=    -424.4983346     t=   882048.7
Qu     222017 E=     -399.2924605701 steps=  418 RMS= 0.98165E-03 Markov E=    -424.4983346     t=   882049.9
Qu     222018 E=     -424.4983351213 steps=  305 RMS= 0.98178E-03 Markov E=    -424.4983346     t=   882050.7
Qu     222019 E=     -413.8855563559 steps=  828 RMS= 0.86524E-03 Markov E=    -424.4983351     t=   882053.6
Qu     222020 E=     -415.7113223765 steps=  319 RMS= 0.78674E-03 Markov E=    -424.4983351     t=   882054.4
Qu     222021 E=     -408.0219059912 steps=  313 RMS= 0.95668E-03 Markov E=    -424.4983351     t=   882055.2
Qu     222022 E=     -415.9046916916 steps=  881 RMS= 0.84806E-03 Markov E=    -424.4983351     t=   882058.4
Qu     222023 E=     -401.2366662687 steps=  595 RMS= 0.92564E-03 Markov E=    -424.4983351     t=   882060.3
Qu     222024 E=     -420.9271744926 steps=  299 RMS= 0.94989E-03 Markov E=    -424.4983351     t=   882061.0
Qu     222025 E=     -417.1867238903 steps=  381 RMS= 0.98600E-03 Markov E=    -424.4983351     t=   882062.1
Qu     222026 E=     -418.5569002699 steps=  339 RMS= 0.92926E-03 Markov E=    -424.4983351     t=   882063.0
Qu     222027 E=     -422.6096528997 steps=  271 RMS= 0.96958E-03 Markov E=    -424.4983351     t=   882063.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222028  did not converge
Qu     222028 E=   431492.7339635632 steps= 5531 RMS= 0.45234E-01 Markov E=    -424.4983351     t=   882088.8
Qu     222029 E=     -424.4983457675 steps=  392 RMS= 0.68310E-03 Markov E=    -424.4983351     t=   882089.9
Qu     222030 E=     -417.7724322874 steps=  341 RMS= 0.83806E-03 Markov E=    -424.4983458     t=   882090.8
Qu     222031 E=     -417.7724337035 steps=  392 RMS= 0.95257E-03 Markov E=    -424.4983458     t=   882091.9
Qu     222032 E=     -415.4858350342 steps=  331 RMS= 0.95837E-03 Markov E=    -424.4983458     t=   882092.7
Qu     222033 E=     -415.7113027503 steps=  393 RMS= 0.96593E-03 Markov E=    -424.4983458     t=   882093.8
WARNING - Quench  222034  did not converge
Qu     222034 E=   970571.7893609554 steps=10000 RMS=  1.5397     Markov E=    -424.4983458     t=   882138.8
Qu     222035 E=     -413.9441255904 steps=  621 RMS= 0.84501E-03 Markov E=    -424.4983458     t=   882140.8
Qu     222036 E=     -411.9053596607 steps=  305 RMS= 0.94991E-03 Markov E=    -424.4983458     t=   882141.6
Qu     222037 E=     -418.6021695592 steps=  430 RMS= 0.98197E-03 Markov E=    -424.4983458     t=   882142.8
Qu     222038 E=     -424.4983285739 steps=  287 RMS= 0.92567E-03 Markov E=    -424.4983458     t=   882143.5
Qu     222039 E=     -417.7724374739 steps=  366 RMS= 0.78997E-03 Markov E=    -424.4983286     t=   882144.5
Qu     222040 E=     -417.7815797233 steps=  365 RMS= 0.72495E-03 Markov E=    -424.4983286     t=   882145.4
Qu     222041 E=     -417.1294263131 steps=  409 RMS= 0.90643E-03 Markov E=    -424.4983286     t=   882146.6
Qu     222042 E=     -398.4224830870 steps=  485 RMS= 0.99157E-03 Markov E=    -424.4983286     t=   882148.0
Qu     222043 E=     -419.5602000404 steps=  323 RMS= 0.69429E-03 Markov E=    -424.4983286     t=   882148.8
Qu     222044 E=     -411.8591040829 steps=  681 RMS= 0.92968E-03 Markov E=    -424.4983286     t=   882151.1
Qu     222045 E=     -417.7724360022 steps=  340 RMS= 0.97780E-03 Markov E=    -424.4983286     t=   882152.0
Qu     222046 E=     -417.7724377070 steps=  327 RMS= 0.85732E-03 Markov E=    -417.7724360     t=   882152.9
Qu     222047 E=     -414.3684826919 steps=  422 RMS= 0.93769E-03 Markov E=    -417.7724377     t=   882154.0
Qu     222048 E=     -417.7724287432 steps=  354 RMS= 0.91818E-03 Markov E=    -417.7724377     t=   882155.0
Qu     222049 E=     -417.7724155258 steps=  306 RMS= 0.89418E-03 Markov E=    -417.7724287     t=   882155.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222050  did not converge
Qu     222050 E=   414810.4361334008 steps= 4768 RMS= 0.12213E-01 Markov E=    -417.7724155     t=   882177.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   21.3204 Temperature is now:    1.5000
Qu     222051 E=     -417.7724246708 steps=  277 RMS= 0.80370E-03 Markov E=    -417.7724155     t=   882177.8
Qu     222052 E=     -417.7723959749 steps=  278 RMS= 0.96458E-03 Markov E=    -417.7724247     t=   882178.5
Qu     222053 E=     -424.4983331300 steps=  354 RMS= 0.87045E-03 Markov E=    -417.7723960     t=   882179.5
Qu     222054 E=     -424.4983225234 steps=  272 RMS= 0.90877E-03 Markov E=    -424.4983331     t=   882180.1
Qu     222055 E=     -424.4983211015 steps=  312 RMS= 0.99328E-03 Markov E=    -424.4983225     t=   882180.9
Qu     222056 E=     -424.4983211363 steps=  292 RMS= 0.84857E-03 Markov E=    -424.4983211     t=   882181.7
Qu     222057 E=     -424.4983251575 steps=  288 RMS= 0.76626E-03 Markov E=    -424.4983211     t=   882182.4
Qu     222058 E=     -411.9576263194 steps=  372 RMS= 0.97572E-03 Markov E=    -424.4983252     t=   882183.4
Qu     222059 E=     -424.4983414718 steps=  494 RMS= 0.96115E-03 Markov E=    -424.4983252     t=   882184.9
Qu     222060 E=     -415.0704119296 steps=  372 RMS= 0.97781E-03 Markov E=    -424.4983415     t=   882185.9
Qu     222061 E=     -411.5721037989 steps=  356 RMS= 0.86405E-03 Markov E=    -424.4983415     t=   882186.8
Qu     222062 E=     -416.7373113540 steps=  353 RMS= 0.94492E-03 Markov E=    -424.4983415     t=   882187.7
Qu     222063 E=     -415.7112882870 steps=  334 RMS= 0.97925E-03 Markov E=    -424.4983415     t=   882188.6
Qu     222064 E=     -417.7328860584 steps=  303 RMS= 0.95979E-03 Markov E=    -424.4983415     t=   882189.3
Qu     222065 E=     -414.2125149348 steps=  414 RMS= 0.96559E-03 Markov E=    -424.4983415     t=   882190.5
Qu     222066 E=     -424.4983422289 steps=  244 RMS= 0.72746E-03 Markov E=    -424.4983415     t=   882191.1
Qu     222067 E=     -417.7724377123 steps=  306 RMS= 0.78000E-03 Markov E=    -424.4983422     t=   882191.9
Qu     222068 E=     -402.8796337411 steps=  831 RMS= 0.88917E-03 Markov E=    -424.4983422     t=   882194.8
Qu     222069 E=     -424.4983268619 steps=  286 RMS= 0.99627E-03 Markov E=    -424.4983422     t=   882195.5
Qu     222070 E=     -404.1676280686 steps=  553 RMS= 0.82567E-03 Markov E=    -424.4983269     t=   882197.2
Qu     222071 E=     -414.3684856755 steps=  350 RMS= 0.76719E-03 Markov E=    -424.4983269     t=   882198.2
Qu     222072 E=     -424.4983279328 steps=  275 RMS= 0.94043E-03 Markov E=    -424.4983269     t=   882198.8
Qu     222073 E=     -408.0219250747 steps=  469 RMS= 0.82600E-03 Markov E=    -424.4983279     t=   882200.2
Qu     222074 E=     -417.7724278921 steps=  402 RMS= 0.88553E-03 Markov E=    -424.4983279     t=   882201.4
Qu     222075 E=     -411.9053293763 steps=  281 RMS= 0.96567E-03 Markov E=    -424.4983279     t=   882202.0
Qu     222076 E=     -411.9053638602 steps=  293 RMS= 0.98480E-03 Markov E=    -424.4983279     t=   882202.8
Qu     222077 E=     -407.4764977689 steps=  608 RMS= 0.74178E-03 Markov E=    -424.4983279     t=   882204.7
Qu     222078 E=     -417.7724210866 steps=  322 RMS= 0.92952E-03 Markov E=    -424.4983279     t=   882205.6
Qu     222079 E=     -421.7239764640 steps=  333 RMS= 0.95124E-03 Markov E=    -424.4983279     t=   882206.4
Qu     222080 E=     -417.7724175706 steps=  336 RMS= 0.97927E-03 Markov E=    -424.4983279     t=   882207.3
Qu     222081 E=     -424.4983351870 steps=  478 RMS= 0.97100E-03 Markov E=    -424.4983279     t=   882208.8
Qu     222082 E=     -422.7897146330 steps=  510 RMS= 0.85771E-03 Markov E=    -424.4983352     t=   882210.3
Qu     222083 E=     -411.7998793903 steps=  385 RMS= 0.84159E-03 Markov E=    -424.4983352     t=   882211.4
Qu     222084 E=     -424.4983388448 steps=  275 RMS= 0.98862E-03 Markov E=    -424.4983352     t=   882212.0
Qu     222085 E=     -417.1867298360 steps=  441 RMS= 0.94391E-03 Markov E=    -424.4983388     t=   882213.3
Qu     222086 E=     -424.4983311326 steps=  291 RMS= 0.85441E-03 Markov E=    -424.4983388     t=   882214.1
Qu     222087 E=     -418.5569066723 steps=  325 RMS= 0.89161E-03 Markov E=    -424.4983311     t=   882214.9
Qu     222088 E=     -416.1319951619 steps=  680 RMS= 0.93859E-03 Markov E=    -424.4983311     t=   882217.2
Qu     222089 E=     -414.9020603695 steps=  461 RMS= 0.82927E-03 Markov E=    -424.4983311     t=   882218.6
Qu     222090 E=     -424.4983359156 steps=  290 RMS= 0.98294E-03 Markov E=    -424.4983311     t=   882219.3
Qu     222091 E=     -422.6096636166 steps=  361 RMS= 0.87601E-03 Markov E=    -424.4983359     t=   882220.2
Qu     222092 E=     -419.7728861807 steps=  496 RMS= 0.99817E-03 Markov E=    -422.6096636     t=   882221.7
Qu     222093 E=     -422.6096661191 steps=  321 RMS= 0.80121E-03 Markov E=    -422.6096636     t=   882222.6
Qu     222094 E=     -422.6096660034 steps=  256 RMS= 0.89934E-03 Markov E=    -422.6096661     t=   882223.2
Qu     222095 E=     -417.4582693075 steps=  405 RMS= 0.84114E-03 Markov E=    -422.6096660     t=   882224.3
Qu     222096 E=     -422.6096476230 steps=  250 RMS= 0.90057E-03 Markov E=    -422.6096660     t=   882224.9
Qu     222097 E=     -422.6096585329 steps=  273 RMS= 0.93148E-03 Markov E=    -422.6096476     t=   882225.6
Qu     222098 E=     -424.4983249687 steps=  319 RMS= 0.99199E-03 Markov E=    -422.6096585     t=   882226.4
Qu     222099 E=     -416.8646594687 steps=  354 RMS= 0.84110E-03 Markov E=    -424.4983250     t=   882227.3
Qu     222100 E=     -424.4983339247 steps=  309 RMS= 0.91513E-03 Markov E=    -424.4983250     t=   882228.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     222101 E=     -417.7724326514 steps=  360 RMS= 0.99339E-03 Markov E=    -424.4983339     t=   882229.1
Qu     222102 E=     -417.7328929532 steps=  306 RMS= 0.99040E-03 Markov E=    -424.4983339     t=   882229.9
Qu     222103 E=     -424.4983262536 steps=  283 RMS= 0.99338E-03 Markov E=    -424.4983339     t=   882230.6
Qu     222104 E=     -424.4983341123 steps=  309 RMS= 0.85475E-03 Markov E=    -424.4983263     t=   882231.4
Qu     222105 E=     -421.7239661120 steps=  324 RMS= 0.95835E-03 Markov E=    -424.4983341     t=   882232.3
Qu     222106 E=     -414.0986938159 steps=  492 RMS= 0.79823E-03 Markov E=    -424.4983341     t=   882233.7
Qu     222107 E=     -417.7724258122 steps=  384 RMS= 0.83124E-03 Markov E=    -424.4983341     t=   882234.8
Qu     222108 E=     -417.7724341672 steps=  490 RMS= 0.98790E-03 Markov E=    -424.4983341     t=   882236.3
Qu     222109 E=     -418.5568905939 steps=  299 RMS= 0.83577E-03 Markov E=    -424.4983341     t=   882237.0
Qu     222110 E=     -418.5568890583 steps=  384 RMS= 0.99490E-03 Markov E=    -424.4983341     t=   882238.0
Qu     222111 E=     -415.1764743670 steps=  422 RMS= 0.96820E-03 Markov E=    -424.4983341     t=   882239.2
Qu     222112 E=     -417.7724339774 steps=  385 RMS= 0.93302E-03 Markov E=    -424.4983341     t=   882240.3
Qu     222113 E=     -415.5958372197 steps=  280 RMS= 0.82536E-03 Markov E=    -424.4983341     t=   882241.0
Qu     222114 E=     -424.4983473756 steps=  503 RMS= 0.96441E-03 Markov E=    -424.4983341     t=   882242.5
Qu     222115 E=     -414.0986806667 steps=  482 RMS= 0.88092E-03 Markov E=    -424.4983474     t=   882244.0
Qu     222116 E=     -418.0205218966 steps=  282 RMS= 0.98229E-03 Markov E=    -424.4983474     t=   882244.6
Qu     222117 E=     -424.4983178904 steps=  327 RMS= 0.96497E-03 Markov E=    -424.4983474     t=   882245.5
Qu     222118 E=     -424.4977949902 steps=  783 RMS= 0.95179E-03 Markov E=    -424.4983179     t=   882248.3
Qu     222119 E=     -415.7097617033 steps=  396 RMS= 0.99612E-03 Markov E=    -424.4977950     t=   882249.4
Qu     222120 E=     -424.0843425909 steps=  503 RMS= 0.90174E-03 Markov E=    -424.4977950     t=   882250.9
Qu     222121 E=     -424.0843714895 steps=  330 RMS= 0.88814E-03 Markov E=    -424.0843426     t=   882251.7
Qu     222122 E=     -404.7853801033 steps=  375 RMS= 0.92541E-03 Markov E=    -424.0843715     t=   882252.7
Qu     222123 E=     -418.6021601323 steps=  423 RMS= 0.95719E-03 Markov E=    -424.0843715     t=   882253.9
Qu     222124 E=     -424.0843859306 steps=  371 RMS= 0.94876E-03 Markov E=    -424.0843715     t=   882254.9
Qu     222125 E=     -424.4982170854 steps=  373 RMS= 0.96893E-03 Markov E=    -424.0843859     t=   882255.9
Qu     222126 E=     -406.3896670768 steps=  940 RMS= 0.75384E-03 Markov E=    -424.4982171     t=   882259.4
Qu     222127 E=     -418.6021679724 steps=  468 RMS= 0.85362E-03 Markov E=    -424.4982171     t=   882260.8
Qu     222128 E=     -415.7078932603 steps= 1186 RMS= 0.87551E-03 Markov E=    -424.4982171     t=   882265.5
Qu     222129 E=     -417.7724116756 steps=  503 RMS= 0.85542E-03 Markov E=    -424.4982171     t=   882267.0
Qu     222130 E=     -424.4983396337 steps=  707 RMS= 0.61279E-03 Markov E=    -424.4982171     t=   882269.5
Qu     222131 E=     -424.4983424913 steps=  501 RMS= 0.80513E-03 Markov E=    -424.4983396     t=   882271.0
Qu     222132 E=     -417.7724257960 steps=  394 RMS= 0.71173E-03 Markov E=    -424.4983425     t=   882272.1
Qu     222133 E=     -424.4983421416 steps=  284 RMS= 0.97799E-03 Markov E=    -424.4983425     t=   882272.8
Qu     222134 E=     -398.8237432422 steps=  466 RMS= 0.82308E-03 Markov E=    -424.4983421     t=   882274.2
Qu     222135 E=     -419.4948900447 steps=  435 RMS= 0.80074E-03 Markov E=    -424.4983421     t=   882275.4
Qu     222136 E=     -408.9897702384 steps=  819 RMS= 0.98020E-03 Markov E=    -424.4983421     t=   882278.3
Qu     222137 E=     -414.0986706107 steps=  679 RMS= 0.98268E-03 Markov E=    -424.4983421     t=   882280.7
Qu     222138 E=     -424.4983080314 steps=  338 RMS= 0.97929E-03 Markov E=    -424.4983421     t=   882281.5
Qu     222139 E=     -417.5005952644 steps=  452 RMS= 0.94379E-03 Markov E=    -424.4983080     t=   882282.9
Qu     222140 E=     -408.0307473735 steps=  802 RMS= 0.97269E-03 Markov E=    -424.4983080     t=   882285.7
Qu     222141 E=     -418.5569013056 steps=  435 RMS= 0.80390E-03 Markov E=    -424.4983080     t=   882287.0
Qu     222142 E=     -406.4275325084 steps=  402 RMS= 0.96406E-03 Markov E=    -424.4983080     t=   882288.1
Qu     222143 E=     -424.4983409353 steps=  656 RMS= 0.98132E-03 Markov E=    -424.4983080     t=   882290.4
Qu     222144 E=     -416.8722309271 steps=  396 RMS= 0.93290E-03 Markov E=    -424.4983409     t=   882291.4
Qu     222145 E=     -422.6096639651 steps=  400 RMS= 0.77450E-03 Markov E=    -424.4983409     t=   882292.6
Qu     222146 E=     -419.5602225973 steps=  474 RMS= 0.89063E-03 Markov E=    -422.6096640     t=   882294.0
Qu     222147 E=     -418.8550508214 steps=  939 RMS= 0.93662E-03 Markov E=    -422.6096640     t=   882297.5
Qu     222148 E=     -422.6096469269 steps=  291 RMS= 0.97733E-03 Markov E=    -422.6096640     t=   882298.2
Qu     222149 E=     -422.6096446252 steps=  276 RMS= 0.89954E-03 Markov E=    -422.6096469     t=   882298.9
Qu     222150 E=     -417.5005900905 steps=  481 RMS= 0.87348E-03 Markov E=    -422.6096446     t=   882300.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     222151 E=     -414.9020664632 steps=  600 RMS= 0.93549E-03 Markov E=    -422.6096446     t=   882302.3
Qu     222152 E=     -413.2513962192 steps=  555 RMS= 0.99878E-03 Markov E=    -422.6096446     t=   882304.0
Qu     222153 E=     -422.6096432793 steps=  274 RMS= 0.90856E-03 Markov E=    -422.6096446     t=   882304.7
Qu     222154 E=     -417.3280685262 steps=  352 RMS= 0.90495E-03 Markov E=    -422.6096433     t=   882305.6
Qu     222155 E=     -414.9020605240 steps=  582 RMS= 0.79109E-03 Markov E=    -422.6096433     t=   882307.4
Qu     222156 E=     -419.5602048234 steps=  371 RMS= 0.92941E-03 Markov E=    -422.6096433     t=   882308.4
Qu     222157 E=     -417.9417919300 steps=  359 RMS= 0.96338E-03 Markov E=    -422.6096433     t=   882309.4
Qu     222158 E=     -412.1580579150 steps=  353 RMS= 0.97522E-03 Markov E=    -422.6096433     t=   882310.3
Qu     222159 E=     -422.6096486759 steps=  340 RMS= 0.74845E-03 Markov E=    -422.6096433     t=   882311.2
Qu     222160 E=     -422.6096405658 steps=  303 RMS= 0.80219E-03 Markov E=    -422.6096487     t=   882312.0
Qu     222161 E=     -412.1246542222 steps=  478 RMS= 0.94837E-03 Markov E=    -422.6096406     t=   882313.4
Qu     222162 E=     -388.7789209347 steps=  956 RMS= 0.75064E-03 Markov E=    -422.6096406     t=   882316.8
Qu     222163 E=     -417.5005853086 steps=  403 RMS= 0.98189E-03 Markov E=    -422.6096406     t=   882317.9
Qu     222164 E=     -422.6096317490 steps=  287 RMS= 0.95962E-03 Markov E=    -422.6096406     t=   882318.6
Qu     222165 E=     -419.9153722309 steps=  321 RMS= 0.78607E-03 Markov E=    -422.6096317     t=   882319.5
Qu     222166 E=     -417.5005735276 steps=  406 RMS= 0.96269E-03 Markov E=    -422.6096317     t=   882320.6
Qu     222167 E=     -397.2194528517 steps=  739 RMS= 0.89593E-03 Markov E=    -422.6096317     t=   882323.1
Qu     222168 E=     -416.4660910637 steps=  426 RMS= 0.82087E-03 Markov E=    -422.6096317     t=   882324.3
Qu     222169 E=     -413.4405246820 steps=  393 RMS= 0.70910E-03 Markov E=    -422.6096317     t=   882325.4
Qu     222170 E=     -420.5622917451 steps=  346 RMS= 0.72707E-03 Markov E=    -422.6096317     t=   882326.3
Qu     222171 E=     -420.5622666959 steps=  288 RMS= 0.98497E-03 Markov E=    -420.5622917     t=   882327.0
Qu     222172 E=     -413.0269764301 steps=  503 RMS= 0.93086E-03 Markov E=    -420.5622667     t=   882328.5
Qu     222173 E=     -411.4789986441 steps=  400 RMS= 0.94239E-03 Markov E=    -420.5622667     t=   882329.6
Qu     222174 E=     -420.5622729638 steps=  272 RMS= 0.93287E-03 Markov E=    -420.5622667     t=   882330.3
Qu     222175 E=     -417.9209602352 steps=  345 RMS= 0.88294E-03 Markov E=    -420.5622730     t=   882331.2
Qu     222176 E=     -417.5412071842 steps=  339 RMS= 0.84176E-03 Markov E=    -417.9209602     t=   882332.1
Qu     222177 E=     -410.6174237510 steps=  508 RMS= 0.94503E-03 Markov E=    -417.5412072     t=   882333.6
Qu     222178 E=     -417.9209500692 steps=  367 RMS= 0.88753E-03 Markov E=    -417.5412072     t=   882334.6
Qu     222179 E=     -419.3786999606 steps=  381 RMS= 0.99889E-03 Markov E=    -417.9209501     t=   882335.7
Qu     222180 E=     -419.3786982653 steps=  425 RMS= 0.95916E-03 Markov E=    -419.3787000     t=   882336.9
Qu     222181 E=     -411.4442934265 steps=  540 RMS= 0.89523E-03 Markov E=    -419.3786983     t=   882338.5
Qu     222182 E=     -419.3786933969 steps=  389 RMS= 0.90835E-03 Markov E=    -419.3786983     t=   882339.6
Qu     222183 E=     -409.7354722127 steps=  442 RMS= 0.72605E-03 Markov E=    -419.3786934     t=   882340.9
Qu     222184 E=     -419.3786980788 steps=  357 RMS= 0.80341E-03 Markov E=    -419.3786934     t=   882341.8
Qu     222185 E=     -419.3787087310 steps=  399 RMS= 0.88047E-03 Markov E=    -419.3786981     t=   882342.9
Qu     222186 E=     -414.3869066734 steps=  501 RMS= 0.73708E-03 Markov E=    -419.3787087     t=   882344.4
Qu     222187 E=     -417.9209302472 steps=  383 RMS= 0.97014E-03 Markov E=    -419.3787087     t=   882345.4
Qu     222188 E=     -412.8479232053 steps=  435 RMS= 0.98450E-03 Markov E=    -417.9209302     t=   882346.7
Qu     222189 E=     -396.7996918406 steps=  597 RMS= 0.96781E-03 Markov E=    -417.9209302     t=   882348.6
Qu     222190 E=     -419.3787181959 steps=  331 RMS= 0.96506E-03 Markov E=    -417.9209302     t=   882349.5
Qu     222191 E=     -419.3713990100 steps=  320 RMS= 0.82481E-03 Markov E=    -419.3787182     t=   882350.3
Qu     222192 E=     -417.9209638308 steps=  361 RMS= 0.87744E-03 Markov E=    -419.3713990     t=   882351.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222193  did not converge
Qu     222193 E=     2101.5757050273 steps=  105 RMS=  16414.     Markov E=    -419.3713990     t=   882352.3
TRP  11 in SEG  1 has failed the amide bond check with angle73.241 IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     222194 E=     -404.9647571837 steps=  405 RMS= 0.99428E-03 Markov E=    -419.3713990     t=   882353.4
Qu     222195 E=     -419.3713840545 steps=  286 RMS= 0.84758E-03 Markov E=    -419.3713990     t=   882354.1
Qu     222196 E=     -413.1740204743 steps=  444 RMS= 0.95925E-03 Markov E=    -419.3713841     t=   882355.4
Qu     222197 E=     -408.2155374933 steps=  609 RMS= 0.76520E-03 Markov E=    -419.3713841     t=   882357.4
Qu     222198 E=     -420.8012971129 steps=  425 RMS= 0.78304E-03 Markov E=    -419.3713841     t=   882358.6
Qu     222199 E=     -403.2911432873 steps=  681 RMS= 0.76689E-03 Markov E=    -420.8012971     t=   882360.9
Qu     222200 E=     -410.9864354045 steps=  477 RMS= 0.96505E-03 Markov E=    -420.8012971     t=   882362.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     222201 E=     -420.8013006291 steps=  291 RMS= 0.90117E-03 Markov E=    -420.8012971     t=   882363.1
Qu     222202 E=     -420.8012928446 steps=  288 RMS= 0.89066E-03 Markov E=    -420.8013006     t=   882363.8
Qu     222203 E=     -404.2694142641 steps=  519 RMS= 0.97514E-03 Markov E=    -420.8012928     t=   882365.4
Qu     222204 E=     -402.1160734203 steps=  578 RMS= 0.91427E-03 Markov E=    -420.8012928     t=   882367.2
Qu     222205 E=     -415.6722606646 steps=  438 RMS= 0.91638E-03 Markov E=    -420.8012928     t=   882368.5
Qu     222206 E=     -420.8013105801 steps=  299 RMS= 0.86587E-03 Markov E=    -420.8012928     t=   882369.2
Qu     222207 E=     -419.3787050758 steps=  363 RMS= 0.99350E-03 Markov E=    -420.8013106     t=   882370.2
Qu     222208 E=     -417.9209638610 steps=  350 RMS= 0.98490E-03 Markov E=    -419.3787051     t=   882371.1
Qu     222209 E=     -419.3786982307 steps=  295 RMS= 0.93853E-03 Markov E=    -419.3787051     t=   882371.9
Qu     222210 E=     -415.7238346636 steps=  441 RMS= 0.99238E-03 Markov E=    -419.3786982     t=   882373.1
Qu     222211 E=     -419.3786934071 steps=  299 RMS= 0.91874E-03 Markov E=    -419.3786982     t=   882373.9
Qu     222212 E=     -419.3786894216 steps=  316 RMS= 0.98646E-03 Markov E=    -419.3786934     t=   882374.7
Qu     222213 E=     -420.5622904667 steps=  334 RMS= 0.99178E-03 Markov E=    -419.3786894     t=   882375.6
Qu     222214 E=     -408.4252022705 steps=  651 RMS= 0.78192E-03 Markov E=    -420.5622905     t=   882377.7
Qu     222215 E=     -422.5417813666 steps=  311 RMS= 0.99396E-03 Markov E=    -420.5622905     t=   882378.5
Qu     222216 E=     -414.4321405181 steps=  728 RMS= 0.99534E-03 Markov E=    -422.5417814     t=   882381.0
Qu     222217 E=     -420.2840656125 steps=  477 RMS= 0.97228E-03 Markov E=    -422.5417814     t=   882382.4
Qu     222218 E=     -407.7556603654 steps=  535 RMS= 0.81771E-03 Markov E=    -420.2840656     t=   882384.1
Qu     222219 E=     -412.4753323376 steps=  470 RMS= 0.94901E-03 Markov E=    -420.2840656     t=   882385.5
Qu     222220 E=     -422.7501005568 steps=  414 RMS= 0.94951E-03 Markov E=    -420.2840656     t=   882386.6
Qu     222221 E=     -410.1679321635 steps=  561 RMS= 0.85497E-03 Markov E=    -422.7501006     t=   882388.4
Qu     222222 E=     -415.5211051359 steps=  337 RMS= 0.94440E-03 Markov E=    -422.7501006     t=   882389.3
Qu     222223 E=     -411.5649418957 steps=  490 RMS= 0.99777E-03 Markov E=    -422.7501006     t=   882390.8
Qu     222224 E=     -416.9033587463 steps=  404 RMS= 0.99154E-03 Markov E=    -422.7501006     t=   882391.9
Qu     222225 E=     -417.0248765214 steps=  420 RMS= 0.95877E-03 Markov E=    -422.7501006     t=   882393.1
Qu     222226 E=     -424.3870146440 steps=  452 RMS= 0.69419E-03 Markov E=    -422.7501006     t=   882394.4
Qu     222227 E=     -406.8687593315 steps=  493 RMS= 0.95328E-03 Markov E=    -424.3870146     t=   882395.9
Qu     222228 E=     -418.1786304999 steps=  322 RMS= 0.93297E-03 Markov E=    -424.3870146     t=   882396.7
Qu     222229 E=     -413.0394047107 steps=  486 RMS= 0.90990E-03 Markov E=    -424.3870146     t=   882398.1
Qu     222230 E=     -414.9548214174 steps=  332 RMS= 0.92450E-03 Markov E=    -424.3870146     t=   882399.0
Qu     222231 E=     -425.0140442400 steps=  300 RMS= 0.98997E-03 Markov E=    -424.3870146     t=   882399.8
Qu     222232 E=     -417.9755906079 steps=  356 RMS= 0.98494E-03 Markov E=    -425.0140442     t=   882400.7
Qu     222233 E=     -407.1328184296 steps=  378 RMS= 0.98027E-03 Markov E=    -425.0140442     t=   882401.7
Qu     222234 E=     -402.2892838476 steps=  423 RMS= 0.84505E-03 Markov E=    -425.0140442     t=   882402.9
Qu     222235 E=     -420.7110822696 steps=  293 RMS= 0.93776E-03 Markov E=    -425.0140442     t=   882403.6
Qu     222236 E=     -421.7691654957 steps=  341 RMS= 0.89049E-03 Markov E=    -425.0140442     t=   882404.5
Qu     222237 E=     -419.8514063291 steps=  394 RMS= 0.95914E-03 Markov E=    -425.0140442     t=   882405.6
Qu     222238 E=     -419.6329013636 steps=  285 RMS= 0.88459E-03 Markov E=    -425.0140442     t=   882406.3
Qu     222239 E=     -420.5093961038 steps=  346 RMS= 0.93820E-03 Markov E=    -425.0140442     t=   882407.2
Qu     222240 E=     -411.8454253589 steps=  708 RMS= 0.83937E-03 Markov E=    -425.0140442     t=   882409.6
Qu     222241 E=     -416.1398759678 steps=  384 RMS= 0.95837E-03 Markov E=    -425.0140442     t=   882410.7
Qu     222242 E=     -414.5715929942 steps=  297 RMS= 0.97367E-03 Markov E=    -425.0140442     t=   882411.4
Qu     222243 E=     -419.6329276900 steps=  311 RMS= 0.91445E-03 Markov E=    -425.0140442     t=   882412.2
Qu     222244 E=     -413.0394190094 steps=  473 RMS= 0.94396E-03 Markov E=    -425.0140442     t=   882413.6
Qu     222245 E=     -425.0140371027 steps=  255 RMS= 0.81039E-03 Markov E=    -425.0140442     t=   882414.3
Qu     222246 E=     -419.4791728678 steps=  290 RMS= 0.91823E-03 Markov E=    -425.0140371     t=   882415.0
Qu     222247 E=     -419.2645325309 steps=  283 RMS= 0.87226E-03 Markov E=    -425.0140371     t=   882415.7
Qu     222248 E=     -414.7680817034 steps=  703 RMS= 0.93481E-03 Markov E=    -425.0140371     t=   882418.1
Qu     222249 E=     -400.1620934153 steps=  663 RMS= 0.79360E-03 Markov E=    -425.0140371     t=   882420.3
Qu     222250 E=     -406.8983819268 steps=  597 RMS= 0.92580E-03 Markov E=    -425.0140371     t=   882422.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     222251 E=     -415.6187491430 steps=  350 RMS= 0.77099E-03 Markov E=    -425.0140371     t=   882423.1
Qu     222252 E=     -404.3279304554 steps=  455 RMS= 0.78853E-03 Markov E=    -425.0140371     t=   882424.4
Qu     222253 E=     -402.5079588390 steps=  606 RMS= 0.70651E-03 Markov E=    -425.0140371     t=   882426.4
Qu     222254 E=     -419.8514158900 steps=  359 RMS= 0.87110E-03 Markov E=    -425.0140371     t=   882427.3
Qu     222255 E=     -418.0327576916 steps=  417 RMS= 0.76302E-03 Markov E=    -425.0140371     t=   882428.5
Qu     222256 E=     -422.7500921727 steps=  307 RMS= 0.86680E-03 Markov E=    -425.0140371     t=   882429.3
Qu     222257 E=     -418.6538626568 steps=  349 RMS= 0.90631E-03 Markov E=    -425.0140371     t=   882430.2
Qu     222258 E=     -417.7471950742 steps=  317 RMS= 0.93553E-03 Markov E=    -425.0140371     t=   882431.0
Qu     222259 E=     -419.6329323500 steps=  277 RMS= 0.79437E-03 Markov E=    -425.0140371     t=   882431.7
Qu     222260 E=     -420.7110894862 steps=  274 RMS= 0.76754E-03 Markov E=    -425.0140371     t=   882432.3
Qu     222261 E=     -420.5094090403 steps=  376 RMS= 0.89679E-03 Markov E=    -425.0140371     t=   882433.3
Qu     222262 E=     -403.7850271956 steps=  523 RMS= 0.96156E-03 Markov E=    -425.0140371     t=   882435.0
Qu     222263 E=     -417.3298473964 steps=  513 RMS= 0.98386E-03 Markov E=    -425.0140371     t=   882436.5
Qu     222264 E=     -414.5715985476 steps=  329 RMS= 0.85958E-03 Markov E=    -425.0140371     t=   882437.3
Qu     222265 E=     -415.6367379666 steps=  371 RMS= 0.92210E-03 Markov E=    -425.0140371     t=   882438.3
Qu     222266 E=     -410.1753124174 steps=  480 RMS= 0.97269E-03 Markov E=    -425.0140371     t=   882439.7
Qu     222267 E=     -414.4588164975 steps=  318 RMS= 0.90861E-03 Markov E=    -425.0140371     t=   882440.5
Qu     222268 E=     -413.8068531217 steps=  324 RMS= 0.92469E-03 Markov E=    -425.0140371     t=   882441.4
Qu     222269 E=     -425.0140390673 steps=  305 RMS= 0.87292E-03 Markov E=    -425.0140371     t=   882442.1
Qu     222270 E=     -409.1377470660 steps=  504 RMS= 0.98873E-03 Markov E=    -425.0140391     t=   882443.7
Qu     222271 E=     -420.7110809704 steps=  277 RMS= 0.85401E-03 Markov E=    -425.0140391     t=   882444.3
Qu     222272 E=     -425.0140430995 steps=  289 RMS= 0.79615E-03 Markov E=    -425.0140391     t=   882445.0
WARNING - Quench  222273  did not converge
Qu     222273 E=  1019767.7635833980 steps=10000 RMS= 0.25636     Markov E=    -425.0140431     t=   882490.2
Qu     222274 E=     -409.3922718368 steps=  436 RMS= 0.90134E-03 Markov E=    -425.0140431     t=   882491.5
Qu     222275 E=     -417.7472076608 steps=  352 RMS= 0.86939E-03 Markov E=    -425.0140431     t=   882492.4
Qu     222276 E=     -418.4749552434 steps=  515 RMS= 0.98323E-03 Markov E=    -425.0140431     t=   882494.0
Qu     222277 E=     -406.7983300471 steps=  466 RMS= 0.94481E-03 Markov E=    -425.0140431     t=   882495.4
Qu     222278 E=     -415.7764162702 steps=  414 RMS= 0.76253E-03 Markov E=    -425.0140431     t=   882496.5
Qu     222279 E=     -417.3535395895 steps=  443 RMS= 0.75398E-03 Markov E=    -425.0140431     t=   882497.8
Qu     222280 E=     -412.2358288272 steps=  416 RMS= 0.62521E-03 Markov E=    -425.0140431     t=   882499.0
Qu     222281 E=     -413.9529448458 steps=  411 RMS= 0.78580E-03 Markov E=    -425.0140431     t=   882500.1
Qu     222282 E=     -425.0140233213 steps=  258 RMS= 0.99662E-03 Markov E=    -425.0140431     t=   882500.8
Qu     222283 E=     -425.0140443530 steps=  280 RMS= 0.97121E-03 Markov E=    -425.0140233     t=   882501.5
Qu     222284 E=     -419.6329096409 steps=  300 RMS= 0.95690E-03 Markov E=    -425.0140444     t=   882502.2
Qu     222285 E=     -417.7472170839 steps=  331 RMS= 0.95466E-03 Markov E=    -425.0140444     t=   882503.1
Qu     222286 E=     -399.6518520342 steps=  650 RMS= 0.82897E-03 Markov E=    -425.0140444     t=   882505.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222287  did not converge
Qu     222287 E=   400960.7304943012 steps= 4809 RMS= 0.78776E-02 Markov E=    -425.0140444     t=   882527.3
Qu     222288 E=     -400.7231980505 steps=  523 RMS= 0.97737E-03 Markov E=    -425.0140444     t=   882528.9
Qu     222289 E=     -421.7193034259 steps=  470 RMS= 0.94556E-03 Markov E=    -425.0140444     t=   882530.3
Qu     222290 E=     -409.8153868762 steps=  527 RMS= 0.96702E-03 Markov E=    -421.7193034     t=   882532.0
Qu     222291 E=     -421.7193083365 steps=  336 RMS= 0.83866E-03 Markov E=    -421.7193034     t=   882532.9
Qu     222292 E=     -403.0859376598 steps=  557 RMS= 0.99948E-03 Markov E=    -421.7193083     t=   882534.7
Qu     222293 E=     -416.2156067474 steps=  678 RMS= 0.98089E-03 Markov E=    -421.7193083     t=   882537.0
Qu     222294 E=     -421.7193168540 steps=  277 RMS= 0.92982E-03 Markov E=    -421.7193083     t=   882537.7
Qu     222295 E=     -421.7193093374 steps=  289 RMS= 0.86387E-03 Markov E=    -421.7193169     t=   882538.4
Qu     222296 E=     -406.8687527370 steps=  500 RMS= 0.99564E-03 Markov E=    -421.7193093     t=   882539.9
Qu     222297 E=     -420.5093843368 steps=  359 RMS= 0.97317E-03 Markov E=    -421.7193093     t=   882540.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222298  did not converge
Qu     222298 E=   426694.7327892549 steps= 4318 RMS= 0.14981E-01 Markov E=    -421.7193093     t=   882560.5
Qu     222299 E=     -416.3143081131 steps=  325 RMS= 0.94249E-03 Markov E=    -421.7193093     t=   882561.3
Qu     222300 E=     -419.9706389881 steps=  304 RMS= 0.99446E-03 Markov E=    -421.7193093     t=   882562.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  0.9524
Steps are now:  STEP=   22.3865 Temperature is now:    1.5000
Qu     222301 E=     -419.4364787410 steps=  270 RMS= 0.95956E-03 Markov E=    -419.9706390     t=   882562.9
Qu     222302 E=     -414.3602091820 steps=  382 RMS= 0.80311E-03 Markov E=    -419.9706390     t=   882564.0
Qu     222303 E=     -419.9706444693 steps=  305 RMS= 0.74118E-03 Markov E=    -419.9706390     t=   882564.7
Qu     222304 E=     -417.6589222511 steps=  508 RMS= 0.95247E-03 Markov E=    -419.9706445     t=   882566.3
Qu     222305 E=     -419.4365018693 steps=  384 RMS= 0.88219E-03 Markov E=    -419.9706445     t=   882567.4
Qu     222306 E=     -419.4365006270 steps=  301 RMS= 0.75103E-03 Markov E=    -419.4365019     t=   882568.1
Qu     222307 E=     -410.5962219217 steps=  430 RMS= 0.90871E-03 Markov E=    -419.4365006     t=   882569.4
Qu     222308 E=     -419.4364974944 steps=  292 RMS= 0.84881E-03 Markov E=    -419.4365006     t=   882570.1
Qu     222309 E=     -399.5514213676 steps=  655 RMS= 0.92479E-03 Markov E=    -419.4364975     t=   882572.4
Qu     222310 E=     -409.3740150960 steps=  376 RMS= 0.90767E-03 Markov E=    -419.4364975     t=   882573.4
Qu     222311 E=     -419.4365014626 steps=  325 RMS= 0.71157E-03 Markov E=    -419.4364975     t=   882574.2
Qu     222312 E=     -419.4364896607 steps=  289 RMS= 0.72101E-03 Markov E=    -419.4365015     t=   882574.9
Qu     222313 E=     -419.4364876862 steps=  265 RMS= 0.99374E-03 Markov E=    -419.4364897     t=   882575.6
Qu     222314 E=     -417.3518774519 steps=  421 RMS= 0.96111E-03 Markov E=    -419.4364877     t=   882576.8
Qu     222315 E=     -419.4365039678 steps=  333 RMS= 0.79236E-03 Markov E=    -419.4364877     t=   882577.7
Qu     222316 E=     -419.4364963899 steps=  367 RMS= 0.93882E-03 Markov E=    -419.4365040     t=   882578.7
Qu     222317 E=     -417.2613606155 steps=  380 RMS= 0.70382E-03 Markov E=    -419.4364964     t=   882579.7
Qu     222318 E=     -417.2613451678 steps=  313 RMS= 0.97156E-03 Markov E=    -417.2613606     t=   882580.5
Qu     222319 E=     -414.2190490250 steps=  323 RMS= 0.99090E-03 Markov E=    -417.2613452     t=   882581.4
Qu     222320 E=     -417.2613518676 steps=  308 RMS= 0.91162E-03 Markov E=    -417.2613452     t=   882582.1
Qu     222321 E=     -419.4364967476 steps=  340 RMS= 0.87713E-03 Markov E=    -417.2613519     t=   882583.0
Qu     222322 E=     -419.4364960681 steps=  277 RMS= 0.97174E-03 Markov E=    -419.4364967     t=   882583.7
Qu     222323 E=     -419.4364862874 steps=  288 RMS= 0.88056E-03 Markov E=    -419.4364961     t=   882584.4
Qu     222324 E=     -419.4365017777 steps=  361 RMS= 0.95402E-03 Markov E=    -419.4364863     t=   882585.4
Qu     222325 E=     -419.4364967637 steps=  318 RMS= 0.92622E-03 Markov E=    -419.4365018     t=   882586.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222326  did not converge
Qu     222326 E=   557934.8077959300 steps= 7598 RMS= 0.92634E-02 Markov E=    -419.4364968     t=   882620.1
Qu     222327 E=     -412.3406019286 steps=  428 RMS= 0.82634E-03 Markov E=    -419.4364968     t=   882621.3
Qu     222328 E=     -419.4364946548 steps=  291 RMS= 0.94838E-03 Markov E=    -419.4364968     t=   882622.0
Qu     222329 E=     -412.3406123639 steps=  716 RMS= 0.65481E-03 Markov E=    -419.4364947     t=   882624.5
Qu     222330 E=     -419.4364863073 steps=  318 RMS= 0.90131E-03 Markov E=    -419.4364947     t=   882625.3
Qu     222331 E=     -419.4364894155 steps=  304 RMS= 0.94740E-03 Markov E=    -419.4364863     t=   882626.1
Qu     222332 E=     -417.2613599921 steps=  346 RMS= 0.70868E-03 Markov E=    -419.4364894     t=   882627.0
Qu     222333 E=     -419.4364957024 steps=  348 RMS= 0.88576E-03 Markov E=    -419.4364894     t=   882627.9
Qu     222334 E=     -415.4074668442 steps=  586 RMS= 0.83255E-03 Markov E=    -419.4364957     t=   882629.9
Qu     222335 E=     -414.6058156237 steps=  400 RMS= 0.90813E-03 Markov E=    -419.4364957     t=   882631.0
Qu     222336 E=     -419.9706364701 steps=  345 RMS= 0.98702E-03 Markov E=    -419.4364957     t=   882631.9
Qu     222337 E=     -411.1578609595 steps=  339 RMS= 0.95272E-03 Markov E=    -419.9706365     t=   882632.8
Qu     222338 E=     -419.0707577953 steps=  307 RMS= 0.83059E-03 Markov E=    -419.9706365     t=   882633.6
Qu     222339 E=     -419.9706366183 steps=  363 RMS= 0.94247E-03 Markov E=    -419.9706365     t=   882634.5
Qu     222340 E=     -414.6058227040 steps=  343 RMS= 0.65108E-03 Markov E=    -419.9706366     t=   882635.4
Qu     222341 E=     -407.1638517525 steps=  375 RMS= 0.69795E-03 Markov E=    -419.9706366     t=   882636.4
Qu     222342 E=     -414.4150831039 steps=  445 RMS= 0.94960E-03 Markov E=    -419.9706366     t=   882637.8
Qu     222343 E=     -419.9706246912 steps=  305 RMS= 0.89775E-03 Markov E=    -419.9706366     t=   882638.5
Qu     222344 E=     -418.1154134876 steps=  323 RMS= 0.79460E-03 Markov E=    -419.9706247     t=   882639.4
Qu     222345 E=     -417.7571708328 steps=  293 RMS= 0.86860E-03 Markov E=    -418.1154135     t=   882640.1
Qu     222346 E=     -418.2973147213 steps=  325 RMS= 0.96360E-03 Markov E=    -417.7571708     t=   882640.9
Qu     222347 E=     -412.5086236733 steps=  335 RMS= 0.85752E-03 Markov E=    -418.2973147     t=   882641.8
Qu     222348 E=     -418.2972835776 steps=  296 RMS= 0.87300E-03 Markov E=    -418.2973147     t=   882642.6
Qu     222349 E=     -414.6326851626 steps=  451 RMS= 0.92358E-03 Markov E=    -418.2972836     t=   882643.9
Qu     222350 E=     -409.9076016320 steps=  421 RMS= 0.97746E-03 Markov E=    -418.2972836     t=   882645.1
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   23.5058 Temperature is now:    1.5000
Qu     222351 E=     -409.4084193967 steps=  667 RMS= 0.85290E-03 Markov E=    -418.2972836     t=   882647.4
Qu     222352 E=     -418.2972832048 steps=  291 RMS= 0.93155E-03 Markov E=    -418.2972836     t=   882648.1
Qu     222353 E=     -399.4923524696 steps=  419 RMS= 0.99391E-03 Markov E=    -418.2972832     t=   882649.3
Qu     222354 E=     -413.7719656371 steps=  616 RMS= 0.88476E-03 Markov E=    -418.2972832     t=   882651.4
Qu     222355 E=     -418.2973037566 steps=  286 RMS= 0.95014E-03 Markov E=    -418.2972832     t=   882652.1
Qu     222356 E=     -419.2351033462 steps=  323 RMS= 0.94446E-03 Markov E=    -418.2973038     t=   882653.0
Qu     222357 E=     -419.1476235444 steps=  457 RMS= 0.94447E-03 Markov E=    -419.2351033     t=   882654.3
Qu     222358 E=     -418.1591166745 steps=  361 RMS= 0.83058E-03 Markov E=    -419.1476235     t=   882655.3
Qu     222359 E=     -419.1475964549 steps=  307 RMS= 0.97645E-03 Markov E=    -419.1476235     t=   882656.1
Qu     222360 E=     -410.8151288889 steps=  530 RMS= 0.96624E-03 Markov E=    -419.1475965     t=   882657.7
Qu     222361 E=     -419.1476116001 steps=  320 RMS= 0.94399E-03 Markov E=    -419.1475965     t=   882658.6
Qu     222362 E=     -413.2181639301 steps=  482 RMS= 0.82259E-03 Markov E=    -419.1476116     t=   882660.0
Qu     222363 E=     -419.1476085674 steps=  244 RMS= 0.79208E-03 Markov E=    -419.1476116     t=   882660.6
Qu     222364 E=     -415.8033976213 steps=  454 RMS= 0.96326E-03 Markov E=    -419.1476086     t=   882662.0
Qu     222365 E=     -389.0013471091 steps=  880 RMS= 0.56654E-03 Markov E=    -419.1476086     t=   882665.2
Qu     222366 E=     -418.5641291207 steps=  397 RMS= 0.97020E-03 Markov E=    -419.1476086     t=   882666.3
Qu     222367 E=     -416.9111285738 steps=  315 RMS= 0.85432E-03 Markov E=    -419.1476086     t=   882667.1
Qu     222368 E=     -419.1476129616 steps=  330 RMS= 0.92939E-03 Markov E=    -419.1476086     t=   882668.0
Qu     222369 E=     -402.3806888273 steps=  568 RMS= 0.93944E-03 Markov E=    -419.1476130     t=   882669.8
Qu     222370 E=     -416.0271439331 steps=  448 RMS= 0.80195E-03 Markov E=    -419.1476130     t=   882671.1
Qu     222371 E=     -410.1560648108 steps=  417 RMS= 0.85380E-03 Markov E=    -419.1476130     t=   882672.3
Qu     222372 E=     -419.1476129736 steps=  293 RMS= 0.99631E-03 Markov E=    -419.1476130     t=   882673.0
Qu     222373 E=     -404.7820404594 steps=  604 RMS= 0.87705E-03 Markov E=    -419.1476130     t=   882675.0
Qu     222374 E=     -416.0636868930 steps=  374 RMS= 0.82971E-03 Markov E=    -419.1476130     t=   882676.0
Qu     222375 E=     -419.1476077998 steps=  364 RMS= 0.89794E-03 Markov E=    -419.1476130     t=   882677.0
Qu     222376 E=     -419.1475906797 steps=  273 RMS= 0.99051E-03 Markov E=    -419.1476078     t=   882677.7
Qu     222377 E=     -419.1475983878 steps=  309 RMS= 0.85871E-03 Markov E=    -419.1475907     t=   882678.5
Qu     222378 E=     -399.1815369445 steps=  699 RMS= 0.87432E-03 Markov E=    -419.1475984     t=   882680.8
Qu     222379 E=     -419.1476121869 steps=  274 RMS= 0.91568E-03 Markov E=    -419.1475984     t=   882681.5
Qu     222380 E=     -419.1476257010 steps=  282 RMS= 0.82766E-03 Markov E=    -419.1476122     t=   882682.2
Qu     222381 E=     -419.1476081662 steps=  335 RMS= 0.91800E-03 Markov E=    -419.1476257     t=   882683.1
Qu     222382 E=     -411.5729495571 steps=  359 RMS= 0.96794E-03 Markov E=    -419.1476082     t=   882684.0
Qu     222383 E=     -419.1476239235 steps=  406 RMS= 0.84250E-03 Markov E=    -419.1476082     t=   882685.2
Qu     222384 E=     -418.1591165200 steps=  334 RMS= 0.83718E-03 Markov E=    -419.1476239     t=   882686.1
Qu     222385 E=     -418.1591236607 steps=  325 RMS= 0.81102E-03 Markov E=    -418.1591165     t=   882686.9
Qu     222386 E=     -418.1591149690 steps=  285 RMS= 0.87646E-03 Markov E=    -418.1591237     t=   882687.6
Qu     222387 E=     -417.8150692777 steps=  264 RMS= 0.63834E-03 Markov E=    -418.1591150     t=   882688.3
Qu     222388 E=     -398.8251009244 steps=  423 RMS= 0.96064E-03 Markov E=    -417.8150693     t=   882689.4
Qu     222389 E=     -418.5641288770 steps=  467 RMS= 0.93454E-03 Markov E=    -417.8150693     t=   882690.8
Qu     222390 E=     -418.5640784217 steps=  378 RMS= 0.96097E-03 Markov E=    -418.5641289     t=   882691.9
Qu     222391 E=     -408.5682197671 steps=  497 RMS= 0.92881E-03 Markov E=    -418.5640784     t=   882693.4
Qu     222392 E=     -403.4193735359 steps=  847 RMS= 0.67693E-03 Markov E=    -418.5640784     t=   882696.4
Qu     222393 E=     -409.0288525714 steps=  631 RMS= 0.88812E-03 Markov E=    -418.5640784     t=   882698.5
Qu     222394 E=     -418.5640605116 steps=  363 RMS= 0.94414E-03 Markov E=    -418.5640784     t=   882699.5
Qu     222395 E=     -414.2844332807 steps=  331 RMS= 0.97040E-03 Markov E=    -418.5640605     t=   882700.4
Qu     222396 E=     -409.9902306648 steps=  408 RMS= 0.91274E-03 Markov E=    -418.5640605     t=   882701.5
Qu     222397 E=     -416.6403583640 steps=  395 RMS= 0.92473E-03 Markov E=    -418.5640605     t=   882702.6
Qu     222398 E=     -410.5937020073 steps=  668 RMS= 0.84541E-03 Markov E=    -418.5640605     t=   882704.8
Qu     222399 E=     -418.5641315138 steps=  407 RMS= 0.85738E-03 Markov E=    -418.5640605     t=   882706.0
Qu     222400 E=     -413.5501726956 steps=  395 RMS= 0.97748E-03 Markov E=    -418.5641315     t=   882707.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     222401 E=     -418.5641269941 steps=  264 RMS= 0.95583E-03 Markov E=    -418.5641315     t=   882707.8
Qu     222402 E=     -416.6403391578 steps=  358 RMS= 0.99889E-03 Markov E=    -418.5641270     t=   882708.7
Qu     222403 E=     -418.4014288570 steps=  493 RMS= 0.99463E-03 Markov E=    -418.5641270     t=   882710.3
Qu     222404 E=     -413.9519438574 steps=  335 RMS= 0.83312E-03 Markov E=    -418.4014289     t=   882711.1
Qu     222405 E=     -416.2101039869 steps=  390 RMS= 0.94069E-03 Markov E=    -418.4014289     t=   882712.2
Qu     222406 E=     -398.0641249855 steps=  473 RMS= 0.95858E-03 Markov E=    -418.4014289     t=   882713.6
Qu     222407 E=     -413.8727937275 steps=  408 RMS= 0.97306E-03 Markov E=    -418.4014289     t=   882714.8
Qu     222408 E=     -414.3981506672 steps=  436 RMS= 0.94222E-03 Markov E=    -418.4014289     t=   882716.0
Qu     222409 E=     -413.9519276687 steps=  331 RMS= 0.78573E-03 Markov E=    -418.4014289     t=   882716.9
Qu     222410 E=     -418.4014053913 steps=  375 RMS= 0.98091E-03 Markov E=    -418.4014289     t=   882717.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222411  did not converge
Qu     222411 E=   557859.3735122507 steps= 3631 RMS= 0.90225E-02 Markov E=    -418.4014054     t=   882734.1
Qu     222412 E=     -392.5896049739 steps= 1015 RMS= 0.92988E-03 Markov E=    -418.4014054     t=   882737.9
Qu     222413 E=     -417.7946041445 steps=  428 RMS= 0.82192E-03 Markov E=    -418.4014054     t=   882739.1
Qu     222414 E=     -417.7946030600 steps=  409 RMS= 0.67794E-03 Markov E=    -417.7946041     t=   882740.3
Qu     222415 E=     -417.7946019966 steps=  328 RMS= 0.73701E-03 Markov E=    -417.7946031     t=   882741.1
Qu     222416 E=     -417.0790652119 steps=  376 RMS= 0.90274E-03 Markov E=    -417.7946020     t=   882742.2
Qu     222417 E=     -417.0791060201 steps=  687 RMS= 0.78680E-03 Markov E=    -417.0790652     t=   882744.5
Qu     222418 E=     -398.3766348645 steps=  501 RMS= 0.81859E-03 Markov E=    -417.0791060     t=   882746.0
Qu     222419 E=     -409.8309702391 steps=  409 RMS= 0.90952E-03 Markov E=    -417.0791060     t=   882747.2
Qu     222420 E=     -419.2516746633 steps=  376 RMS= 0.96130E-03 Markov E=    -417.0791060     t=   882748.2
Qu     222421 E=     -412.1221403734 steps=  441 RMS= 0.90584E-03 Markov E=    -419.2516747     t=   882749.4
Qu     222422 E=     -408.4734985342 steps=  466 RMS= 0.98567E-03 Markov E=    -419.2516747     t=   882750.8
Qu     222423 E=     -386.2379200916 steps=  934 RMS= 0.91128E-03 Markov E=    -419.2516747     t=   882754.1
Qu     222424 E=     -416.1056642600 steps=  449 RMS= 0.96905E-03 Markov E=    -419.2516747     t=   882755.4
Qu     222425 E=     -419.2516885817 steps=  348 RMS= 0.90199E-03 Markov E=    -419.2516747     t=   882756.4
Qu     222426 E=     -419.2516781632 steps=  302 RMS= 0.83887E-03 Markov E=    -419.2516886     t=   882757.1
Qu     222427 E=     -411.4105517559 steps=  535 RMS= 0.92829E-03 Markov E=    -419.2516782     t=   882758.8
Qu     222428 E=     -416.1056060344 steps=  371 RMS= 0.93908E-03 Markov E=    -419.2516782     t=   882759.8
Qu     222429 E=     -419.2516776276 steps=  301 RMS= 0.98809E-03 Markov E=    -419.2516782     t=   882760.5
Qu     222430 E=     -415.8347203000 steps=  414 RMS= 0.81483E-03 Markov E=    -419.2516776     t=   882761.7
Qu     222431 E=     -415.8347212327 steps=  511 RMS= 0.76883E-03 Markov E=    -419.2516776     t=   882763.3
Qu     222432 E=     -409.4293382551 steps=  419 RMS= 0.95009E-03 Markov E=    -419.2516776     t=   882764.5
Qu     222433 E=     -419.2516780151 steps=  372 RMS= 0.88054E-03 Markov E=    -419.2516776     t=   882765.5
Qu     222434 E=     -415.8347159855 steps=  444 RMS= 0.83205E-03 Markov E=    -419.2516780     t=   882766.7
Qu     222435 E=     -401.8209187722 steps=  512 RMS= 0.98897E-03 Markov E=    -419.2516780     t=   882768.3
Qu     222436 E=     -419.2516869079 steps=  288 RMS= 0.85699E-03 Markov E=    -419.2516780     t=   882769.1
Qu     222437 E=     -411.0248445047 steps=  415 RMS= 0.89345E-03 Markov E=    -419.2516869     t=   882770.2
Qu     222438 E=     -412.7372122152 steps=  532 RMS= 0.99404E-03 Markov E=    -419.2516869     t=   882771.9
Qu     222439 E=     -416.1056093956 steps=  684 RMS= 0.85102E-03 Markov E=    -419.2516869     t=   882774.2
Qu     222440 E=     -419.2517010882 steps=  415 RMS= 0.81729E-03 Markov E=    -419.2516869     t=   882775.3
Qu     222441 E=     -414.5722625799 steps=  462 RMS= 0.90762E-03 Markov E=    -419.2517011     t=   882776.7
Qu     222442 E=     -414.5722450098 steps=  323 RMS= 0.90915E-03 Markov E=    -414.5722626     t=   882777.5
Qu     222443 E=     -414.5722620533 steps=  296 RMS= 0.98287E-03 Markov E=    -414.5722450     t=   882778.2
Qu     222444 E=     -414.5722808430 steps=  389 RMS= 0.76127E-03 Markov E=    -414.5722621     t=   882779.3
Qu     222445 E=     -414.5722698279 steps=  345 RMS= 0.87613E-03 Markov E=    -414.5722808     t=   882780.2
Qu     222446 E=     -412.9484639311 steps=  616 RMS= 0.88027E-03 Markov E=    -414.5722698     t=   882782.3
Qu     222447 E=     -414.5722691792 steps=  393 RMS= 0.71259E-03 Markov E=    -414.5722698     t=   882783.3
Qu     222448 E=     -408.7411960255 steps=  502 RMS= 0.98967E-03 Markov E=    -414.5722692     t=   882784.9
Qu     222449 E=     -414.5722764505 steps=  415 RMS= 0.87204E-03 Markov E=    -414.5722692     t=   882786.0
Qu     222450 E=     -414.5722769843 steps=  455 RMS= 0.90575E-03 Markov E=    -414.5722765     t=   882787.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     222451 E=     -408.7412001464 steps=  634 RMS= 0.85324E-03 Markov E=    -414.5722770     t=   882789.5
Qu     222452 E=     -414.5722854081 steps=  398 RMS= 0.54604E-03 Markov E=    -414.5722770     t=   882790.6
Qu     222453 E=     -412.9064010674 steps=  417 RMS= 0.85689E-03 Markov E=    -414.5722854     t=   882791.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222454  did not converge
Qu     222454 E=   557863.2878304604 steps= 4235 RMS= 0.17520E-01 Markov E=    -412.9064011     t=   882810.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222455  did not converge
Qu     222455 E=   414312.1202440024 steps= 4704 RMS= 0.12867E-01 Markov E=    -412.9064011     t=   882832.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222456  did not converge
Qu     222456 E=  1032245.0699498180 steps= 7673 RMS= 0.22468E-01 Markov E=    -412.9064011     t=   882867.1
Qu     222457 E=     -412.8651786468 steps=  618 RMS= 0.82182E-03 Markov E=    -412.9064011     t=   882869.1
Qu     222458 E=     -412.9064132744 steps=  436 RMS= 0.87637E-03 Markov E=    -412.8651786     t=   882870.3
Qu     222459 E=     -412.9006123179 steps=  286 RMS= 0.90350E-03 Markov E=    -412.9064133     t=   882871.0
Qu     222460 E=     2970.1759891648 steps=  726 RMS= 0.92787E-03 Markov E=    -412.9006123     t=   882873.6
Qu     222461 E=     -412.9064067011 steps=  376 RMS= 0.68669E-03 Markov E=    -412.9006123     t=   882874.6
Qu     222462 E=     -412.9006366853 steps=  351 RMS= 0.75252E-03 Markov E=    -412.9064067     t=   882875.5
Qu     222463 E=     -412.9063682308 steps=  401 RMS= 0.85917E-03 Markov E=    -412.9006367     t=   882876.6
Qu     222464 E=     -412.9063948528 steps=  666 RMS= 0.84934E-03 Markov E=    -412.9063682     t=   882878.9
Qu     222465 E=     -412.9064020627 steps=  460 RMS= 0.96339E-03 Markov E=    -412.9063949     t=   882880.2
Qu     222466 E=     -411.7220086975 steps=  801 RMS= 0.95349E-03 Markov E=    -412.9064021     t=   882883.0
Qu     222467 E=     -410.9241978118 steps=  579 RMS= 0.96361E-03 Markov E=    -411.7220087     t=   882884.9
Qu     222468 E=     -411.7578292957 steps=  426 RMS= 0.85332E-03 Markov E=    -410.9241978     t=   882886.1
Qu     222469 E=     -406.5172032179 steps=  494 RMS= 0.62254E-03 Markov E=    -411.7578293     t=   882887.6
Qu     222470 E=     -411.2221900674 steps=  478 RMS= 0.91782E-03 Markov E=    -411.7578293     t=   882889.0
Qu     222471 E=     -411.2222320830 steps=  452 RMS= 0.95331E-03 Markov E=    -411.2221901     t=   882890.3
Qu     222472 E=     -411.2222690100 steps=  575 RMS= 0.96619E-03 Markov E=    -411.2222321     t=   882892.2
Qu     222473 E=     -410.9241633657 steps=  401 RMS= 0.90788E-03 Markov E=    -411.2222690     t=   882893.3
Qu     222474 E=     -411.7579496059 steps=  501 RMS= 0.84065E-03 Markov E=    -410.9241634     t=   882894.8
Qu     222475 E=     -411.7578844415 steps=  398 RMS= 0.89083E-03 Markov E=    -411.7579496     t=   882895.9
Qu     222476 E=     -406.5172209086 steps=  536 RMS= 0.79763E-03 Markov E=    -411.7578844     t=   882897.6
Qu     222477 E=     -399.1158042865 steps=  465 RMS= 0.88514E-03 Markov E=    -411.7578844     t=   882899.0
Qu     222478 E=     -411.7568100863 steps=  590 RMS= 0.99976E-03 Markov E=    -411.7578844     t=   882900.8
Qu     222479 E=     2085.6018833402 steps=  631 RMS= 0.92911E-03 Markov E=    -411.7568101     t=   882902.9
Qu     222480 E=     -416.1765470806 steps=  353 RMS= 0.82654E-03 Markov E=    -411.7568101     t=   882903.9
Qu     222481 E=     -396.2687326936 steps=  684 RMS= 0.92886E-03 Markov E=    -416.1765471     t=   882906.1
Qu     222482 E=     -416.1765346272 steps=  352 RMS= 0.95764E-03 Markov E=    -416.1765471     t=   882907.0
Qu     222483 E=     -416.1765330468 steps=  355 RMS= 0.94054E-03 Markov E=    -416.1765346     t=   882908.0
Qu     222484 E=     -416.1765534068 steps=  364 RMS= 0.98709E-03 Markov E=    -416.1765330     t=   882908.9
Qu     222485 E=     -409.8392718284 steps=  436 RMS= 0.76921E-03 Markov E=    -416.1765534     t=   882910.2
Qu     222486 E=     -416.1765624956 steps=  492 RMS= 0.72837E-03 Markov E=    -416.1765534     t=   882911.7
Qu     222487 E=     -411.2222471637 steps=  486 RMS= 0.88539E-03 Markov E=    -416.1765625     t=   882913.1
Qu     222488 E=     -416.1765425091 steps=  358 RMS= 0.94634E-03 Markov E=    -416.1765625     t=   882914.0
Qu     222489 E=     -416.9336966602 steps=  433 RMS= 0.54050E-03 Markov E=    -416.1765425     t=   882915.3
Qu     222490 E=     -414.5723029250 steps=  479 RMS= 0.98232E-03 Markov E=    -416.9336967     t=   882916.7
Qu     222491 E=     -412.9064119444 steps=  874 RMS= 0.68371E-03 Markov E=    -416.9336967     t=   882919.9
Qu     222492 E=     -407.9334504828 steps=  648 RMS= 0.87533E-03 Markov E=    -416.9336967     t=   882922.0
Qu     222493 E=     -412.8452445002 steps=  637 RMS= 0.93333E-03 Markov E=    -416.9336967     t=   882924.1
Qu     222494 E=     -410.7748199780 steps= 1093 RMS= 0.82193E-03 Markov E=    -416.9336967     t=   882928.3
Qu     222495 E=     -415.3816997423 steps=  694 RMS= 0.97170E-03 Markov E=    -416.9336967     t=   882930.7
Qu     222496 E=     -412.8452561360 steps=  409 RMS= 0.99012E-03 Markov E=    -415.3816997     t=   882931.8
Qu     222497 E=     -412.2294108995 steps=  589 RMS= 0.95556E-03 Markov E=    -412.8452561     t=   882933.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222498  did not converge
Qu     222498 E=   563057.9016379549 steps= 6796 RMS= 0.10788E-01 Markov E=    -412.2294109     t=   882965.0
Qu     222499 E=     -412.2293876381 steps=  357 RMS= 0.81279E-03 Markov E=    -412.2294109     t=   882965.9
Qu     222500 E=     -395.9391710295 steps=  506 RMS= 0.93443E-03 Markov E=    -412.2293876     t=   882967.4
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     222501 E=     -413.0023797932 steps=  487 RMS= 0.91629E-03 Markov E=    -412.2293876     t=   882969.0
Qu     222502 E=     -400.3328447758 steps=  808 RMS= 0.97394E-03 Markov E=    -413.0023798     t=   882971.8
Qu     222503 E=     -413.2513653462 steps=  428 RMS= 0.89051E-03 Markov E=    -413.0023798     t=   882973.0
Qu     222504 E=     -413.2513700237 steps=  403 RMS= 0.77373E-03 Markov E=    -413.2513653     t=   882974.1
Qu     222505 E=     -413.0023690719 steps=  374 RMS= 0.97301E-03 Markov E=    -413.2513700     t=   882975.1
Qu     222506 E=     -415.3836950529 steps=  473 RMS= 0.98965E-03 Markov E=    -413.0023691     t=   882976.5
Qu     222507 E=     -413.2513777516 steps=  478 RMS= 0.97920E-03 Markov E=    -415.3836951     t=   882977.9
Qu     222508 E=     -403.6609005465 steps= 1171 RMS= 0.96637E-03 Markov E=    -415.3836951     t=   882982.3
Qu     222509 E=     -413.0024034821 steps=  578 RMS= 0.88168E-03 Markov E=    -415.3836951     t=   882984.2
Qu     222510 E=     -408.7357748779 steps=  411 RMS= 0.97447E-03 Markov E=    -413.0024035     t=   882985.3
Qu     222511 E=     -410.8561930836 steps=  413 RMS= 0.82989E-03 Markov E=    -413.0024035     t=   882986.5
Qu     222512 E=     -412.2293675319 steps=  453 RMS= 0.95282E-03 Markov E=    -413.0024035     t=   882987.8
Qu     222513 E=     -405.1929404826 steps=  768 RMS= 0.76621E-03 Markov E=    -413.0024035     t=   882990.5
Qu     222514 E=     -410.6892817274 steps=  680 RMS= 0.90115E-03 Markov E=    -413.0024035     t=   882992.9
Qu     222515 E=     -413.0024125017 steps=  408 RMS= 0.81014E-03 Markov E=    -413.0024035     t=   882994.0
Qu     222516 E=     -413.2513917535 steps=  575 RMS= 0.86298E-03 Markov E=    -413.0024125     t=   882995.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222517  did not converge
Qu     222517 E=   431825.1459206752 steps= 4496 RMS= 0.76071E-02 Markov E=    -413.2513918     t=   883015.8
Qu     222518 E=     -413.2513685426 steps=  336 RMS= 0.92231E-03 Markov E=    -413.2513918     t=   883016.7
Qu     222519 E=     -413.2513725606 steps=  380 RMS= 0.99688E-03 Markov E=    -413.2513685     t=   883017.7
Qu     222520 E=     -413.2513699633 steps=  339 RMS= 0.98905E-03 Markov E=    -413.2513726     t=   883018.6
Qu     222521 E=     -396.4889919971 steps=  708 RMS= 0.90709E-03 Markov E=    -413.2513700     t=   883021.0
Qu     222522 E=     -413.2513789995 steps=  383 RMS= 0.98370E-03 Markov E=    -413.2513700     t=   883022.0
Qu     222523 E=     -413.2513642425 steps=  389 RMS= 0.97248E-03 Markov E=    -413.2513790     t=   883023.1
Qu     222524 E=     -413.0023945395 steps=  340 RMS= 0.93867E-03 Markov E=    -413.2513642     t=   883024.0
Qu     222525 E=     -413.2513886513 steps=  411 RMS= 0.88746E-03 Markov E=    -413.0023945     t=   883025.1
Qu     222526 E=     -411.6056035295 steps=  432 RMS= 0.91875E-03 Markov E=    -413.2513887     t=   883026.3
Qu     222527 E=     -413.2513886466 steps=  502 RMS= 0.82487E-03 Markov E=    -413.2513887     t=   883027.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222528  did not converge
Qu     222528 E=   557423.2742656239 steps= 7065 RMS= 0.10470E-01 Markov E=    -413.2513886     t=   883059.9
WARNING - Quench  222529  did not converge
Qu     222529 E=  1029159.4833942890 steps=10000 RMS=  6.2279     Markov E=    -413.2513886     t=   883104.8
Qu     222530 E=     -399.4988015724 steps=  552 RMS= 0.57186E-03 Markov E=    -413.2513886     t=   883106.4
Qu     222531 E=     -413.2513673607 steps=  371 RMS= 0.97976E-03 Markov E=    -413.2513886     t=   883107.4
Qu     222532 E=     -413.0047876621 steps=  599 RMS= 0.94772E-03 Markov E=    -413.2513674     t=   883109.3
Qu     222533 E=     -412.2294149818 steps=  414 RMS= 0.99146E-03 Markov E=    -413.0047877     t=   883110.5
Qu     222534 E=     -412.2294197204 steps=  336 RMS= 0.81377E-03 Markov E=    -412.2294150     t=   883111.4
Qu     222535 E=     -415.7676024879 steps=  333 RMS= 0.97403E-03 Markov E=    -412.2294197     t=   883112.2
Qu     222536 E=     -407.3946502911 steps=  443 RMS= 0.92739E-03 Markov E=    -415.7676025     t=   883113.5
Qu     222537 E=     -415.7676134566 steps=  375 RMS= 0.67599E-03 Markov E=    -415.7676025     t=   883114.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222538  did not converge
Qu     222538 E=   431820.3250413415 steps= 6769 RMS= 0.12019E-01 Markov E=    -415.7676135     t=   883146.0
Qu     222539 E=     -404.1614202797 steps=  468 RMS= 0.95087E-03 Markov E=    -415.7676135     t=   883147.3
Qu     222540 E=     -413.2513801713 steps=  680 RMS= 0.79377E-03 Markov E=    -415.7676135     t=   883149.6
Qu     222541 E=     -415.7676059820 steps=  324 RMS= 0.80372E-03 Markov E=    -413.2513802     t=   883150.5
Qu     222542 E=     -412.2294020000 steps=  406 RMS= 0.99632E-03 Markov E=    -415.7676060     t=   883151.6
Qu     222543 E=     -405.6899807916 steps=  484 RMS= 0.93345E-03 Markov E=    -415.7676060     t=   883153.0
Qu     222544 E=     -415.7676001614 steps=  359 RMS= 0.82409E-03 Markov E=    -415.7676060     t=   883154.0
Qu     222545 E=     -413.2513715743 steps=  379 RMS= 0.95401E-03 Markov E=    -415.7676002     t=   883155.0
Qu     222546 E=     -410.4674643063 steps=  426 RMS= 0.79317E-03 Markov E=    -415.7676002     t=   883156.2
Qu     222547 E=     -408.7432065080 steps=  547 RMS= 0.94374E-03 Markov E=    -415.7676002     t=   883157.9
Qu     222548 E=     -415.7676007297 steps=  297 RMS= 0.82175E-03 Markov E=    -415.7676002     t=   883158.7
Qu     222549 E=     -412.2294217945 steps=  491 RMS= 0.93390E-03 Markov E=    -415.7676007     t=   883160.1
Qu     222550 E=     -412.2295227178 steps=  499 RMS= 0.73451E-03 Markov E=    -415.7676007     t=   883161.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     222551 E=     -413.2513908738 steps=  481 RMS= 0.88086E-03 Markov E=    -415.7676007     t=   883163.0
Qu     222552 E=     -413.2513870774 steps=  430 RMS= 0.98037E-03 Markov E=    -415.7676007     t=   883164.2
Qu     222553 E=     -412.2293937130 steps=  368 RMS= 0.93408E-03 Markov E=    -415.7676007     t=   883165.2
Qu     222554 E=     -413.2513803212 steps=  426 RMS= 0.89926E-03 Markov E=    -415.7676007     t=   883166.4
Qu     222555 E=     -397.9491448859 steps=  707 RMS= 0.77532E-03 Markov E=    -415.7676007     t=   883168.8
Qu     222556 E=     -412.2294259668 steps=  432 RMS= 0.95375E-03 Markov E=    -415.7676007     t=   883170.1
Qu     222557 E=     -413.8403216356 steps=  476 RMS= 0.92191E-03 Markov E=    -415.7676007     t=   883171.5
Qu     222558 E=     -409.9303404859 steps=  396 RMS= 0.83288E-03 Markov E=    -415.7676007     t=   883172.6
Qu     222559 E=     -412.2294026912 steps=  353 RMS= 0.88366E-03 Markov E=    -415.7676007     t=   883173.5
Qu     222560 E=     -407.5107147535 steps=  492 RMS= 0.81199E-03 Markov E=    -415.7676007     t=   883174.9
Qu     222561 E=     -413.0024005279 steps=  531 RMS= 0.85354E-03 Markov E=    -415.7676007     t=   883176.6
Qu     222562 E=     -416.1022737526 steps=  473 RMS= 0.89798E-03 Markov E=    -415.7676007     t=   883178.0
Qu     222563 E=     -410.6433344334 steps=  576 RMS= 0.96965E-03 Markov E=    -416.1022738     t=   883179.8
Qu     222564 E=     -417.6426016025 steps=  330 RMS= 0.95909E-03 Markov E=    -416.1022738     t=   883180.7
Qu     222565 E=     -417.6426245012 steps=  229 RMS= 0.80077E-03 Markov E=    -417.6426016     t=   883181.2
Qu     222566 E=     -412.0251002752 steps=  479 RMS= 0.86489E-03 Markov E=    -417.6426245     t=   883182.7
Qu     222567 E=     -414.5035420259 steps=  412 RMS= 0.94236E-03 Markov E=    -417.6426245     t=   883183.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222568  did not converge
Qu     222568 E=   560420.1928159628 steps= 6697 RMS= 0.84953E-02 Markov E=    -417.6426245     t=   883213.2
Qu     222569 E=     -417.6426324499 steps=  335 RMS= 0.82358E-03 Markov E=    -417.6426245     t=   883214.1
Qu     222570 E=     -413.8274387320 steps=  377 RMS= 0.74695E-03 Markov E=    -417.6426324     t=   883215.1
Qu     222571 E=     -411.6797202658 steps=  346 RMS= 0.93436E-03 Markov E=    -417.6426324     t=   883216.0
Qu     222572 E=     -406.5071262745 steps=  744 RMS= 0.69594E-03 Markov E=    -417.6426324     t=   883218.5
Qu     222573 E=     -417.6426272040 steps=  346 RMS= 0.96478E-03 Markov E=    -417.6426324     t=   883219.4
Qu     222574 E=     -417.6426145133 steps=  295 RMS= 0.86552E-03 Markov E=    -417.6426272     t=   883220.2
Qu     222575 E=     -408.8273213124 steps=  657 RMS= 0.99152E-03 Markov E=    -417.6426145     t=   883222.4
Qu     222576 E=     -413.9301092255 steps=  468 RMS= 0.98640E-03 Markov E=    -417.6426145     t=   883223.8
Qu     222577 E=     -415.8828367354 steps=  565 RMS= 0.97537E-03 Markov E=    -417.6426145     t=   883225.5
Qu     222578 E=     -417.6426214661 steps=  285 RMS= 0.94334E-03 Markov E=    -417.6426145     t=   883226.3
Qu     222579 E=     -417.6426419093 steps=  435 RMS= 0.80197E-03 Markov E=    -417.6426215     t=   883227.5
Qu     222580 E=     -417.7234932665 steps=  380 RMS= 0.97604E-03 Markov E=    -417.6426419     t=   883228.5
Qu     222581 E=     -403.5319370400 steps=  484 RMS= 0.95960E-03 Markov E=    -417.7234933     t=   883230.0
Qu     222582 E=     -410.6623860764 steps=  387 RMS= 0.68254E-03 Markov E=    -417.7234933     t=   883231.0
Qu     222583 E=     -414.9145694346 steps=  450 RMS= 0.97953E-03 Markov E=    -417.7234933     t=   883232.3
Qu     222584 E=     -397.2133827540 steps=  757 RMS= 0.98806E-03 Markov E=    -417.7234933     t=   883234.9
Qu     222585 E=     -417.7234860995 steps=  309 RMS= 0.90783E-03 Markov E=    -417.7234933     t=   883235.7
Qu     222586 E=     -410.9077234282 steps=  623 RMS= 0.82300E-03 Markov E=    -417.7234861     t=   883237.8
Qu     222587 E=     -397.5419893480 steps=  724 RMS= 0.81974E-03 Markov E=    -417.7234861     t=   883240.2
Qu     222588 E=     -397.5359995909 steps=  515 RMS= 0.76663E-03 Markov E=    -417.7234861     t=   883241.7
Qu     222589 E=     -417.7234865282 steps=  312 RMS= 0.86531E-03 Markov E=    -417.7234861     t=   883242.5
Qu     222590 E=     -415.8347041143 steps=  491 RMS= 0.92295E-03 Markov E=    -417.7234865     t=   883244.0
Qu     222591 E=     -419.2516979954 steps=  366 RMS= 0.77070E-03 Markov E=    -415.8347041     t=   883244.9
Qu     222592 E=     -419.2516731297 steps=  291 RMS= 0.99158E-03 Markov E=    -419.2516980     t=   883245.6
Qu     222593 E=     -393.2141895969 steps= 1029 RMS= 0.85581E-03 Markov E=    -419.2516731     t=   883249.4
Qu     222594 E=     -416.0905447612 steps=  578 RMS= 0.93625E-03 Markov E=    -419.2516731     t=   883251.2
Qu     222595 E=     -409.8826622372 steps=  569 RMS= 0.94807E-03 Markov E=    -419.2516731     t=   883253.0
Qu     222596 E=     -418.7497102403 steps=  389 RMS= 0.98855E-03 Markov E=    -419.2516731     t=   883254.0
Qu     222597 E=     -417.0404238930 steps=  460 RMS= 0.97178E-03 Markov E=    -418.7497102     t=   883255.4
Qu     222598 E=     -416.9028348989 steps=  349 RMS= 0.89713E-03 Markov E=    -417.0404239     t=   883256.3
Qu     222599 E=     -418.2071087905 steps=  386 RMS= 0.97364E-03 Markov E=    -416.9028349     t=   883257.3
Qu     222600 E=     -411.0919453599 steps=  589 RMS= 0.90335E-03 Markov E=    -418.2071088     t=   883259.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     222601 E=     -418.2070895897 steps=  324 RMS= 0.96025E-03 Markov E=    -418.2071088     t=   883260.1
Qu     222602 E=     -416.0149763297 steps=  533 RMS= 0.87000E-03 Markov E=    -418.2070896     t=   883261.8
Qu     222603 E=   147664.2698706664 steps= 4137 RMS= 0.99517E-03 Markov E=    -418.2070896     t=   883279.6
Qu     222604 E=     -418.2070811202 steps=  386 RMS= 0.98759E-03 Markov E=    -418.2070896     t=   883280.7
Qu     222605 E=     -413.4027054076 steps=  480 RMS= 0.98193E-03 Markov E=    -418.2070811     t=   883282.1
Qu     222606 E=     -396.7659484208 steps=  556 RMS= 0.97413E-03 Markov E=    -418.2070811     t=   883283.9
Qu     222607 E=     -410.8959035548 steps=  476 RMS= 0.99675E-03 Markov E=    -418.2070811     t=   883285.2
Qu     222608 E=     -408.5429722758 steps=  779 RMS= 0.85994E-03 Markov E=    -418.2070811     t=   883288.0
Qu     222609 E=     -402.3280177148 steps=  501 RMS= 0.85318E-03 Markov E=    -418.2070811     t=   883289.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222610  did not converge
Qu     222610 E=   557860.5039454639 steps= 7175 RMS= 0.41642E-02 Markov E=    -418.2070811     t=   883321.9
Qu     222611 E=     -414.3781641109 steps=  539 RMS= 0.82969E-03 Markov E=    -418.2070811     t=   883323.6
Qu     222612 E=     -402.2725562022 steps=  483 RMS= 0.90913E-03 Markov E=    -418.2070811     t=   883325.0
Qu     222613 E=     -416.2990002445 steps=  475 RMS= 0.84760E-03 Markov E=    -418.2070811     t=   883326.4
Qu     222614 E=     -403.1119088200 steps=  409 RMS= 0.81659E-03 Markov E=    -418.2070811     t=   883327.6
Qu     222615 E=     -407.8610129825 steps=  606 RMS= 0.91631E-03 Markov E=    -418.2070811     t=   883329.6
Qu     222616 E=     -418.2071001069 steps=  371 RMS= 0.96312E-03 Markov E=    -418.2070811     t=   883330.5
Qu     222617 E=     -396.3469151802 steps=  464 RMS= 0.97004E-03 Markov E=    -418.2071001     t=   883331.9
Qu     222618 E=     -418.2070936458 steps=  311 RMS= 0.72998E-03 Markov E=    -418.2071001     t=   883332.7
Qu     222619 E=     -418.2070944551 steps=  314 RMS= 0.95511E-03 Markov E=    -418.2070936     t=   883333.5
Qu     222620 E=     -402.5826558472 steps=  518 RMS= 0.83565E-03 Markov E=    -418.2070945     t=   883335.1
Qu     222621 E=     -410.6257079034 steps=  913 RMS= 0.90289E-03 Markov E=    -418.2070945     t=   883338.4
Qu     222622 E=     -418.2070905433 steps=  367 RMS= 0.97966E-03 Markov E=    -418.2070945     t=   883339.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222623  did not converge
Qu     222623 E=   557868.0394174088 steps= 6573 RMS= 0.40267E-02 Markov E=    -418.2070905     t=   883368.7
Qu     222624 E=     -419.2516962005 steps=  484 RMS= 0.86002E-03 Markov E=    -418.2070905     t=   883370.1
Qu     222625 E=     -396.4676086899 steps=  501 RMS= 0.82469E-03 Markov E=    -419.2516962     t=   883371.6
Qu     222626 E=     -410.6380598005 steps=  588 RMS= 0.83292E-03 Markov E=    -419.2516962     t=   883373.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222627  did not converge
Qu     222627 E=  1014844.4445978800 steps= 4884 RMS= 0.37607E-01 Markov E=    -419.2516962     t=   883400.4
Qu     222628 E=     -396.2690141327 steps=  551 RMS= 0.99130E-03 Markov E=    -419.2516962     t=   883402.5
Qu     222629 E=     -418.6064117470 steps=  473 RMS= 0.79441E-03 Markov E=    -419.2516962     t=   883404.0
Qu     222630 E=     -419.2516802627 steps=  380 RMS= 0.94134E-03 Markov E=    -419.2516962     t=   883405.2
Qu     222631 E=     -412.2752173635 steps=  580 RMS= 0.95865E-03 Markov E=    -419.2516803     t=   883407.3
Qu     222632 E=     -416.1056556250 steps=  364 RMS= 0.69253E-03 Markov E=    -419.2516803     t=   883408.3
Qu     222633 E=     -416.1056554768 steps=  331 RMS= 0.88064E-03 Markov E=    -416.1056556     t=   883409.3
Qu     222634 E=     -410.7558701005 steps=  503 RMS= 0.91872E-03 Markov E=    -416.1056555     t=   883410.9
Qu     222635 E=     4097.4197105906 steps=  497 RMS= 0.80389E-03 Markov E=    -416.1056555     t=   883412.6
Qu     222636 E=     -416.1117169931 steps=  467 RMS= 0.91541E-03 Markov E=    -416.1056555     t=   883414.1
Qu     222637 E=     -416.1056348685 steps=  409 RMS= 0.92176E-03 Markov E=    -416.1117170     t=   883415.4
Qu     222638 E=     2079.3465743809 steps=  593 RMS= 0.98170E-03 Markov E=    -416.1056349     t=   883417.6
Qu     222639 E=     -416.1056486858 steps=  517 RMS= 0.87573E-03 Markov E=    -416.1056349     t=   883419.4
Qu     222640 E=     -416.1276320063 steps=  636 RMS= 0.91801E-03 Markov E=    -416.1056487     t=   883421.8
Qu     222641 E=     -416.1056378552 steps=  295 RMS= 0.89757E-03 Markov E=    -416.1276320     t=   883422.6
Qu     222642 E=     -416.1056165564 steps=  289 RMS= 0.98958E-03 Markov E=    -416.1056379     t=   883423.4
Qu     222643 E=     -416.1056406400 steps=  342 RMS= 0.95592E-03 Markov E=    -416.1056166     t=   883424.3
Qu     222644 E=     -416.1056357076 steps=  395 RMS= 0.99543E-03 Markov E=    -416.1056406     t=   883425.5
Qu     222645 E=     -416.1056510624 steps=  402 RMS= 0.98451E-03 Markov E=    -416.1056357     t=   883426.7
Qu     222646 E=     -416.1056428966 steps=  390 RMS= 0.93944E-03 Markov E=    -416.1056511     t=   883427.9
Qu     222647 E=     -416.1056520752 steps=  405 RMS= 0.87097E-03 Markov E=    -416.1056429     t=   883429.1
Qu     222648 E=     -416.8102713847 steps=  671 RMS= 0.77039E-03 Markov E=    -416.1056521     t=   883431.8
Qu     222649 E=     -393.7054175781 steps=  584 RMS= 0.97609E-03 Markov E=    -416.8102714     t=   883433.9
Qu     222650 E=     -401.0743665289 steps=  631 RMS= 0.76767E-03 Markov E=    -416.8102714     t=   883436.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     222651 E=     -417.0943009331 steps=  423 RMS= 0.70662E-03 Markov E=    -416.8102714     t=   883437.7
Qu     222652 E=     -409.8826640955 steps=  419 RMS= 0.91414E-03 Markov E=    -417.0943009     t=   883439.0
Qu     222653 E=     -398.7777227969 steps=  594 RMS= 0.77963E-03 Markov E=    -417.0943009     t=   883441.1
Qu     222654 E=     -417.0942934788 steps=  475 RMS= 0.96538E-03 Markov E=    -417.0943009     t=   883442.8
Qu     222655 E=     -417.0942993382 steps=  335 RMS= 0.79250E-03 Markov E=    -417.0942935     t=   883443.7
Qu     222656 E=     -409.8353036622 steps=  422 RMS= 0.95423E-03 Markov E=    -417.0942993     t=   883445.1
Qu     222657 E=     -419.2523205936 steps=  446 RMS= 0.87942E-03 Markov E=    -417.0942993     t=   883446.5
Qu     222658 E=     -415.6355735879 steps=  314 RMS= 0.92552E-03 Markov E=    -419.2523206     t=   883447.3
Qu     222659 E=     -409.4293333905 steps=  384 RMS= 0.87216E-03 Markov E=    -419.2523206     t=   883448.4
Qu     222660 E=     -419.2516663603 steps=  291 RMS= 0.93058E-03 Markov E=    -419.2523206     t=   883449.2
Qu     222661 E=     -359.8278557446 steps=  674 RMS= 0.78752E-03 Markov E=    -419.2516664     t=   883451.8
Qu     222662 E=     -415.8565059654 steps=  750 RMS= 0.75720E-03 Markov E=    -419.2516664     t=   883454.9
Qu     222663 E=     -416.1056599756 steps=  494 RMS= 0.77145E-03 Markov E=    -415.8565060     t=   883456.6
Qu     222664 E=     -416.1056320200 steps=  365 RMS= 0.89317E-03 Markov E=    -416.1056600     t=   883457.6
Qu     222665 E=     -416.1056629415 steps=  449 RMS= 0.62708E-03 Markov E=    -416.1056320     t=   883459.1
Qu     222666 E=     -416.8102706229 steps=  786 RMS= 0.93498E-03 Markov E=    -416.1056629     t=   883462.4
Qu     222667 E=     -415.9170532704 steps=  368 RMS= 0.89427E-03 Markov E=    -416.8102706     t=   883463.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222668  did not converge
Qu     222668 E=  1017350.0051515940 steps= 9844 RMS= 0.20646E-01 Markov E=    -415.9170533     t=   883517.7
Qu     222669 E=     -417.6426290535 steps=  458 RMS= 0.93085E-03 Markov E=    -415.9170533     t=   883519.2
Qu     222670 E=     -414.6299659202 steps=  440 RMS= 0.93793E-03 Markov E=    -417.6426291     t=   883520.6
Qu     222671 E=     -399.0098559190 steps=  600 RMS= 0.77990E-03 Markov E=    -417.6426291     t=   883522.9
Qu     222672 E=     -417.6426300922 steps=  322 RMS= 0.82418E-03 Markov E=    -417.6426291     t=   883523.7
Qu     222673 E=     -391.6976477386 steps=  782 RMS= 0.72927E-03 Markov E=    -417.6426301     t=   883527.0
Qu     222674 E=     -412.1154357064 steps=  924 RMS= 0.91337E-03 Markov E=    -417.6426301     t=   883531.0
Qu     222675 E=     -412.6095879496 steps=  868 RMS= 0.94522E-03 Markov E=    -417.6426301     t=   883534.7
Qu     222676 E=     -407.1015036463 steps=  461 RMS= 0.93772E-03 Markov E=    -417.6426301     t=   883536.3
Qu     222677 E=     -417.6426207622 steps=  268 RMS= 0.95681E-03 Markov E=    -417.6426301     t=   883536.9
Qu     222678 E=     -408.0157414360 steps=  455 RMS= 0.74083E-03 Markov E=    -417.6426208     t=   883538.4
Qu     222679 E=     -417.6426353503 steps=  322 RMS= 0.83785E-03 Markov E=    -417.6426208     t=   883539.3
Qu     222680 E=     -414.6299576207 steps=  467 RMS= 0.96612E-03 Markov E=    -417.6426354     t=   883540.8
Qu     222681 E=     -417.6426451937 steps=  494 RMS= 0.98966E-03 Markov E=    -417.6426354     t=   883542.5
Qu     222682 E=     -414.6299591250 steps=  380 RMS= 0.96036E-03 Markov E=    -417.6426452     t=   883543.6
Qu     222683 E=     -414.6125868865 steps=  627 RMS= 0.74918E-03 Markov E=    -417.6426452     t=   883546.0
Qu     222684 E=     -409.8167378886 steps=  456 RMS= 0.82236E-03 Markov E=    -417.6426452     t=   883547.4
Qu     222685 E=     -417.6426250580 steps=  305 RMS= 0.91917E-03 Markov E=    -417.6426452     t=   883548.3
Qu     222686 E=     -413.8274329492 steps=  416 RMS= 0.97976E-03 Markov E=    -417.6426251     t=   883549.5
Qu     222687 E=     -413.8274367781 steps=  403 RMS= 0.98683E-03 Markov E=    -413.8274329     t=   883550.7
Qu     222688 E=     -414.6299518711 steps=  452 RMS= 0.94408E-03 Markov E=    -413.8274368     t=   883552.2
Qu     222689 E=     -414.6299329782 steps=  325 RMS= 0.97616E-03 Markov E=    -414.6299519     t=   883553.1
Qu     222690 E=     -414.6299609224 steps=  391 RMS= 0.81117E-03 Markov E=    -414.6299330     t=   883554.2
Qu     222691 E=     -414.6299156909 steps=  329 RMS= 0.95576E-03 Markov E=    -414.6299609     t=   883555.1
Qu     222692 E=     -414.9145703181 steps=  396 RMS= 0.97497E-03 Markov E=    -414.6299157     t=   883556.3
Qu     222693 E=     -413.4272518119 steps=  391 RMS= 0.95464E-03 Markov E=    -414.9145703     t=   883557.5
Qu     222694 E=     -414.9145569963 steps=  479 RMS= 0.99686E-03 Markov E=    -414.9145703     t=   883559.1
Qu     222695 E=     -414.9145802085 steps=  524 RMS= 0.96261E-03 Markov E=    -414.9145570     t=   883561.0
Qu     222696 E=     -414.9145554013 steps=  367 RMS= 0.93259E-03 Markov E=    -414.9145802     t=   883562.0
WARNING - Quench  222697  did not converge
Qu     222697 E=   972341.4105838741 steps=10000 RMS=  2.7529     Markov E=    -414.9145554     t=   883617.0
Qu     222698 E=     -418.0588687048 steps=  439 RMS= 0.96606E-03 Markov E=    -414.9145554     t=   883618.4
Qu     222699 E=     -408.8402676053 steps=  681 RMS= 0.76954E-03 Markov E=    -418.0588687     t=   883621.1
Qu     222700 E=     -416.6265780381 steps=  457 RMS= 0.75918E-03 Markov E=    -418.0588687     t=   883622.6
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     222701 E=     -414.6465347513 steps=  418 RMS= 0.93537E-03 Markov E=    -418.0588687     t=   883624.0
Qu     222702 E=     -418.0588636288 steps=  342 RMS= 0.96561E-03 Markov E=    -418.0588687     t=   883625.0
Qu     222703 E=     -396.0572490830 steps=  608 RMS= 0.83029E-03 Markov E=    -418.0588636     t=   883627.2
Qu     222704 E=     -402.6357932552 steps=  585 RMS= 0.75002E-03 Markov E=    -418.0588636     t=   883629.4
Qu     222705 E=     -395.2974823616 steps=  516 RMS= 0.93317E-03 Markov E=    -418.0588636     t=   883631.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222706  did not converge
Qu     222706 E=  1019006.1214239810 steps= 5634 RMS= 0.19465E-01 Markov E=    -418.0588636     t=   883662.2
Qu     222707 E=     -418.0588666917 steps=  313 RMS= 0.96074E-03 Markov E=    -418.0588636     t=   883663.0
Qu     222708 E=     -418.0588590423 steps=  321 RMS= 0.85841E-03 Markov E=    -418.0588667     t=   883663.9
Qu     222709 E=     -418.0588675711 steps=  452 RMS= 0.92609E-03 Markov E=    -418.0588590     t=   883665.4
Qu     222710 E=     -415.8347143645 steps=  686 RMS= 0.98445E-03 Markov E=    -418.0588676     t=   883668.2
Qu     222711 E=     -418.0588606834 steps=  338 RMS= 0.88747E-03 Markov E=    -418.0588676     t=   883669.1
Qu     222712 E=     -408.8273191889 steps=  668 RMS= 0.93160E-03 Markov E=    -418.0588607     t=   883671.7
Qu     222713 E=     -418.0588618426 steps=  396 RMS= 0.92242E-03 Markov E=    -418.0588607     t=   883672.9
Qu     222714 E=     -418.0588646609 steps=  369 RMS= 0.93701E-03 Markov E=    -418.0588618     t=   883674.0
Qu     222715 E=     -418.0588657840 steps=  433 RMS= 0.99370E-03 Markov E=    -418.0588647     t=   883675.4
Qu     222716 E=     -412.2288669611 steps=  433 RMS= 0.74412E-03 Markov E=    -418.0588658     t=   883676.7
Qu     222717 E=     -414.6465379762 steps=  481 RMS= 0.95996E-03 Markov E=    -418.0588658     t=   883678.3
Qu     222718 E=     -403.5284244512 steps=  470 RMS= 0.72763E-03 Markov E=    -418.0588658     t=   883679.8
Qu     222719 E=     -418.0588743910 steps=  424 RMS= 0.78773E-03 Markov E=    -418.0588658     t=   883681.1
Qu     222720 E=     -401.8130069536 steps=  449 RMS= 0.95564E-03 Markov E=    -418.0588744     t=   883682.6
Qu     222721 E=     -387.2030791897 steps=  414 RMS= 0.91762E-03 Markov E=    -418.0588744     t=   883683.9
Qu     222722 E=     -409.0050286430 steps=  429 RMS= 0.94798E-03 Markov E=    -418.0588744     t=   883685.2
Qu     222723 E=     -407.2492817968 steps=  576 RMS= 0.73454E-03 Markov E=    -418.0588744     t=   883687.3
Qu     222724 E=     -413.0040806958 steps=  850 RMS= 0.82645E-03 Markov E=    -418.0588744     t=   883691.0
Qu     222725 E=     3296.4235612194 steps=  847 RMS= 0.86593E-03 Markov E=    -418.0588744     t=   883694.5
Qu     222726 E=     -418.0588713270 steps=  360 RMS= 0.93316E-03 Markov E=    -418.0588744     t=   883695.6
Qu     222727 E=     -412.8452581933 steps=  592 RMS= 0.98627E-03 Markov E=    -418.0588713     t=   883697.8
Qu     222728 E=     -414.6465413524 steps=  417 RMS= 0.92310E-03 Markov E=    -418.0588713     t=   883699.1
Qu     222729 E=     -418.0588758408 steps=  371 RMS= 0.86367E-03 Markov E=    -418.0588713     t=   883700.2
Qu     222730 E=     -415.9715352411 steps=  451 RMS= 0.85960E-03 Markov E=    -418.0588758     t=   883701.7
Qu     222731 E=     -415.1213246022 steps=  369 RMS= 0.84285E-03 Markov E=    -415.9715352     t=   883702.7
Qu     222732 E=     -418.2071071619 steps=  507 RMS= 0.91121E-03 Markov E=    -415.9715352     t=   883704.5
Qu     222733 E=     -418.2070870406 steps=  301 RMS= 0.96465E-03 Markov E=    -418.2071072     t=   883705.3
Qu     222734 E=     -412.5735734836 steps=  463 RMS= 0.90471E-03 Markov E=    -418.2070870     t=   883706.8
Qu     222735 E=     -399.8398500417 steps=  428 RMS= 0.96994E-03 Markov E=    -418.2070870     t=   883708.2
Qu     222736 E=     2086.1455749150 steps=  495 RMS= 0.94190E-03 Markov E=    -418.2070870     t=   883709.8
Qu     222737 E=     -418.2071116216 steps=  375 RMS= 0.94740E-03 Markov E=    -418.2070870     t=   883710.9
Qu     222738 E=     -406.3534478284 steps=  499 RMS= 0.98551E-03 Markov E=    -418.2071116     t=   883712.7
Qu     222739 E=     -412.4055874750 steps=  440 RMS= 0.94258E-03 Markov E=    -418.2071116     t=   883714.1
Qu     222740 E=     -413.7446111456 steps=  475 RMS= 0.98766E-03 Markov E=    -418.2071116     t=   883715.7
Qu     222741 E=     -417.2126426007 steps=  638 RMS= 0.86624E-03 Markov E=    -418.2071116     t=   883718.1
Qu     222742 E=     -415.2574512562 steps=  717 RMS= 0.75972E-03 Markov E=    -418.2071116     t=   883721.1
Qu     222743 E=     -418.2071148777 steps=  478 RMS= 0.98756E-03 Markov E=    -418.2071116     t=   883722.6
Qu     222744 E=     -413.6829300752 steps=  604 RMS= 0.95973E-03 Markov E=    -418.2071149     t=   883724.9
Qu     222745 E=     -419.2516838488 steps=  488 RMS= 0.98153E-03 Markov E=    -418.2071149     t=   883726.6
Qu     222746 E=     -400.7534227663 steps=  710 RMS= 0.96233E-03 Markov E=    -419.2516838     t=   883729.4
Qu     222747 E=     -419.2516786863 steps=  380 RMS= 0.92613E-03 Markov E=    -419.2516838     t=   883730.5
Qu     222748 E=     -416.3185111599 steps=  413 RMS= 0.98681E-03 Markov E=    -419.2516787     t=   883731.8
Qu     222749 E=     -416.3185266522 steps=  422 RMS= 0.92351E-03 Markov E=    -416.3185112     t=   883733.1
Qu     222750 E=     -412.7993076026 steps=  510 RMS= 0.88728E-03 Markov E=    -416.3185267     t=   883734.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     222751 E=     -416.3185353995 steps=  377 RMS= 0.87768E-03 Markov E=    -416.3185267     t=   883735.9
Qu     222752 E=     -393.0481350841 steps=  567 RMS= 0.93693E-03 Markov E=    -416.3185354     t=   883737.9
Qu     222753 E=     -404.7468831357 steps=  511 RMS= 0.97074E-03 Markov E=    -416.3185354     t=   883739.7
Qu     222754 E=     -416.3185215176 steps=  338 RMS= 0.82959E-03 Markov E=    -416.3185354     t=   883740.6
Qu     222755 E=     2082.4369957171 steps=  507 RMS= 0.99230E-03 Markov E=    -416.3185215     t=   883742.4
Qu     222756 E=     -416.3185379740 steps=  659 RMS= 0.95150E-03 Markov E=    -416.3185215     t=   883745.0
Qu     222757 E=     -395.8838368449 steps=  495 RMS= 0.89195E-03 Markov E=    -416.3185380     t=   883746.6
Qu     222758 E=     -396.7999268652 steps=  497 RMS= 0.99707E-03 Markov E=    -416.3185380     t=   883748.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222759  did not converge
Qu     222759 E=   146663.1999019764 steps= 5342 RMS= 0.17870E-01 Markov E=    -416.3185380     t=   883777.2
Qu     222760 E=     -395.1534609574 steps=  818 RMS= 0.88152E-03 Markov E=    -416.3185380     t=   883780.4
Qu     222761 E=     -416.3185307872 steps=  380 RMS= 0.78463E-03 Markov E=    -416.3185380     t=   883781.6
Qu     222762 E=     -412.7371956763 steps=  413 RMS= 0.90825E-03 Markov E=    -416.3185308     t=   883782.8
Qu     222763 E=     -396.2352601547 steps=  741 RMS= 0.84459E-03 Markov E=    -416.3185308     t=   883785.7
Qu     222764 E=     -395.7794831480 steps=  546 RMS= 0.89602E-03 Markov E=    -416.3185308     t=   883787.6
Qu     222765 E=     -416.3185287283 steps=  365 RMS= 0.86065E-03 Markov E=    -416.3185308     t=   883788.6
Qu     222766 E=     -412.7372082062 steps=  356 RMS= 0.98546E-03 Markov E=    -416.3185287     t=   883789.6
Qu     222767 E=     2093.7119284761 steps= 1004 RMS= 0.72856E-03 Markov E=    -416.3185287     t=   883794.0
Qu     222768 E=     -413.0434553692 steps=  352 RMS= 0.94423E-03 Markov E=    -416.3185287     t=   883795.0
Qu     222769 E=     -406.0942981622 steps=  605 RMS= 0.98153E-03 Markov E=    -416.3185287     t=   883797.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222770  did not converge
Qu     222770 E=   562161.8837717621 steps= 6624 RMS= 0.16160E-01 Markov E=    -416.3185287     t=   883833.2
Qu     222771 E=     -412.7992823449 steps=  725 RMS= 0.96613E-03 Markov E=    -416.3185287     t=   883836.1
Qu     222772 E=     -416.3185238082 steps=  325 RMS= 0.91737E-03 Markov E=    -416.3185287     t=   883836.9
Qu     222773 E=     -416.3185399614 steps=  731 RMS= 0.86445E-03 Markov E=    -416.3185238     t=   883839.9
Qu     222774 E=     -396.1230637675 steps=  579 RMS= 0.97972E-03 Markov E=    -416.3185400     t=   883841.9
Qu     222775 E=     -416.3184997404 steps=  355 RMS= 0.92718E-03 Markov E=    -416.3185400     t=   883842.9
Qu     222776 E=     2078.3139636689 steps=  912 RMS= 0.77565E-03 Markov E=    -416.3184997     t=   883846.7
Qu     222777 E=     -392.1317770642 steps=  776 RMS= 0.73953E-03 Markov E=    -416.3184997     t=   883849.9
Qu     222778 E=     -389.6577869399 steps=  965 RMS= 0.52482E-03 Markov E=    -416.3184997     t=   883854.0
Qu     222779 E=     -416.3185127394 steps=  324 RMS= 0.93320E-03 Markov E=    -416.3184997     t=   883854.9
Qu     222780 E=     -412.7993212371 steps=  482 RMS= 0.81426E-03 Markov E=    -416.3185127     t=   883856.5
Qu     222781 E=     -411.3405971723 steps=  406 RMS= 0.98258E-03 Markov E=    -412.7993212     t=   883857.7
Qu     222782 E=     -411.3405956128 steps=  378 RMS= 0.99038E-03 Markov E=    -411.3405972     t=   883858.8
Qu     222783 E=     -394.6733914081 steps= 1676 RMS= 0.78912E-03 Markov E=    -411.3405956     t=   883866.7
Qu     222784 E=     -400.1202286662 steps=  785 RMS= 0.86996E-03 Markov E=    -411.3405956     t=   883869.9
Qu     222785 E=     -404.8015240574 steps=  409 RMS= 0.77803E-03 Markov E=    -411.3405956     t=   883871.2
Qu     222786 E=     -390.8745830690 steps=  836 RMS= 0.95380E-03 Markov E=    -411.3405956     t=   883874.5
Qu     222787 E=     -412.7372025940 steps=  642 RMS= 0.96519E-03 Markov E=    -411.3405956     t=   883877.0
Qu     222788 E=     -405.1674644440 steps=  397 RMS= 0.99156E-03 Markov E=    -412.7372026     t=   883878.1
Qu     222789 E=     -412.7371901495 steps=  401 RMS= 0.96246E-03 Markov E=    -412.7372026     t=   883879.3
Qu     222790 E=     -391.1909024541 steps=  668 RMS= 0.85390E-03 Markov E=    -412.7371901     t=   883881.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222791  did not converge
Qu     222791 E=   560228.4319395105 steps= 4571 RMS= 0.53420E-02 Markov E=    -412.7371901     t=   883906.4
Qu     222792 E=     -390.7872974776 steps=  574 RMS= 0.97730E-03 Markov E=    -412.7371901     t=   883908.4
Qu     222793 E=     -381.1583923353 steps=  634 RMS= 0.97631E-03 Markov E=    -412.7371901     t=   883910.8
Qu     222794 E=     -412.7372045868 steps=  434 RMS= 0.91700E-03 Markov E=    -412.7371901     t=   883912.2
Qu     222795 E=     -412.7371949543 steps=  420 RMS= 0.85576E-03 Markov E=    -412.7372046     t=   883913.4
Qu     222796 E=     -407.3270549856 steps=  690 RMS= 0.74893E-03 Markov E=    -412.7371950     t=   883916.2
Qu     222797 E=     -390.8597874072 steps=  539 RMS= 0.85351E-03 Markov E=    -412.7371950     t=   883918.1
Qu     222798 E=     -404.3145520782 steps=  992 RMS= 0.71936E-03 Markov E=    -412.7371950     t=   883922.4
Qu     222799 E=     -411.2302645126 steps=  717 RMS= 0.93249E-03 Markov E=    -412.7371950     t=   883925.3
Qu     222800 E=     -412.7992972132 steps=  387 RMS= 0.98175E-03 Markov E=    -412.7371950     t=   883926.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=   36.4652 Temperature is now:    1.5000
Qu     222801 E=     -411.3405962940 steps=  388 RMS= 0.96064E-03 Markov E=    -412.7992972     t=   883927.6
Qu     222802 E=     -409.6415372620 steps=  557 RMS= 0.73079E-03 Markov E=    -412.7992972     t=   883929.6
Qu     222803 E=     -416.3185352042 steps=  361 RMS= 0.99758E-03 Markov E=    -412.7992972     t=   883930.6
Qu     222804 E=     -395.9356856763 steps=  523 RMS= 0.89160E-03 Markov E=    -416.3185352     t=   883932.4
Qu     222805 E=     -411.2211587749 steps=  782 RMS= 0.92723E-03 Markov E=    -416.3185352     t=   883935.7
Qu     222806 E=     -416.3185271310 steps=  411 RMS= 0.88315E-03 Markov E=    -416.3185352     t=   883936.9
Qu     222807 E=     -416.2052488238 steps=  682 RMS= 0.76139E-03 Markov E=    -416.3185271     t=   883939.6
Qu     222808 E=     -405.4879615309 steps=  686 RMS= 0.67885E-03 Markov E=    -416.2052488     t=   883942.3
Qu     222809 E=     -393.4752933018 steps=  837 RMS= 0.84927E-03 Markov E=    -416.2052488     t=   883945.7
Qu     222810 E=     -416.3185016035 steps=  357 RMS= 0.84306E-03 Markov E=    -416.2052488     t=   883946.7
Qu     222811 E=     -411.3153527231 steps=  677 RMS= 0.99661E-03 Markov E=    -416.3185016     t=   883949.3
Qu     222812 E=     -411.0248309218 steps=  516 RMS= 0.99263E-03 Markov E=    -416.3185016     t=   883951.1
Qu     222813 E=     -412.7372198875 steps=  459 RMS= 0.88753E-03 Markov E=    -416.3185016     t=   883952.6
Qu     222814 E=     -401.1264229763 steps=  703 RMS= 0.80964E-03 Markov E=    -416.3185016     t=   883955.4
Qu     222815 E=     -414.3134471549 steps=  476 RMS= 0.87583E-03 Markov E=    -416.3185016     t=   883956.9
Qu     222816 E=     -401.6805706162 steps=  473 RMS= 0.77092E-03 Markov E=    -416.3185016     t=   883958.5
Qu     222817 E=     -411.3406008860 steps=  558 RMS= 0.99846E-03 Markov E=    -416.3185016     t=   883960.5
Qu     222818 E=     -392.7017323357 steps=  425 RMS= 0.97274E-03 Markov E=    -416.3185016     t=   883961.8
Qu     222819 E=     -412.5645628752 steps=  452 RMS= 0.98987E-03 Markov E=    -416.3185016     t=   883963.2
Qu     222820 E=     -405.9185445449 steps=  714 RMS= 0.73055E-03 Markov E=    -416.3185016     t=   883966.1
Qu     222821 E=     -412.5753644732 steps=  538 RMS= 0.88851E-03 Markov E=    -416.3185016     t=   883968.0
Qu     222822 E=     -389.8424943308 steps=  475 RMS= 0.95883E-03 Markov E=    -416.3185016     t=   883969.5
Qu     222823 E=     -412.7993193678 steps=  459 RMS= 0.91677E-03 Markov E=    -416.3185016     t=   883970.9
Qu     222824 E=     -412.7480812013 steps=  820 RMS= 0.83201E-03 Markov E=    -416.3185016     t=   883974.4
Qu     222825 E=     -392.7541139689 steps=  443 RMS= 0.91420E-03 Markov E=    -416.3185016     t=   883975.8
Qu     222826 E=     -412.7372429006 steps=  814 RMS= 0.60005E-03 Markov E=    -416.3185016     t=   883979.2
Qu     222827 E=     -411.3405824990 steps=  385 RMS= 0.91044E-03 Markov E=    -412.7372429     t=   883980.3
Qu     222828 E=     -390.0182118907 steps=  667 RMS= 0.98115E-03 Markov E=    -412.7372429     t=   883983.0
Qu     222829 E=     -397.3197919276 steps=  716 RMS= 0.92476E-03 Markov E=    -412.7372429     t=   883985.9
Qu     222830 E=     -396.2042725275 steps=  958 RMS= 0.67512E-03 Markov E=    -412.7372429     t=   883990.0
Qu     222831 E=     -404.9397926919 steps=  630 RMS= 0.93450E-03 Markov E=    -412.7372429     t=   883992.4
Qu     222832 E=     -412.7372010602 steps=  363 RMS= 0.93779E-03 Markov E=    -412.7372429     t=   883993.5
Qu     222833 E=     3298.4577699880 steps=  913 RMS= 0.87320E-03 Markov E=    -412.7372011     t=   883997.3
Qu     222834 E=     -391.8678159983 steps=  454 RMS= 0.85160E-03 Markov E=    -412.7372011     t=   883998.8
Qu     222835 E=     -409.4069801646 steps=  383 RMS= 0.77596E-03 Markov E=    -412.7372011     t=   883999.9
Qu     222836 E=     -412.7992551500 steps=  305 RMS= 0.99615E-03 Markov E=    -412.7372011     t=   884000.7
Qu     222837 E=     -411.5700657004 steps=  550 RMS= 0.96574E-03 Markov E=    -412.7992551     t=   884002.7
Qu     222838 E=     -409.0724684636 steps=  720 RMS= 0.83372E-03 Markov E=    -411.5700657     t=   884005.6
Qu     222839 E=     -405.7348202330 steps=  807 RMS= 0.73751E-03 Markov E=    -409.0724685     t=   884008.9
Qu     222840 E=     -411.6070065206 steps=  319 RMS= 0.81545E-03 Markov E=    -409.0724685     t=   884009.8
Qu     222841 E=     -395.1040522651 steps=  673 RMS= 0.90014E-03 Markov E=    -411.6070065     t=   884012.4
Qu     222842 E=     -414.5643782148 steps=  512 RMS= 0.96678E-03 Markov E=    -411.6070065     t=   884014.1
Qu     222843 E=     -414.5643745615 steps=  638 RMS= 0.79704E-03 Markov E=    -414.5643782     t=   884016.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222844  did not converge
Qu     222844 E=  1014846.4653031990 steps= 5593 RMS= 0.22589E-01 Markov E=    -414.5643746     t=   884047.5
Qu     222845 E=     -384.0772140025 steps= 1048 RMS= 0.94181E-03 Markov E=    -414.5643746     t=   884051.8
Qu     222846 E=     -417.7252753217 steps=  699 RMS= 0.47971E-03 Markov E=    -414.5643746     t=   884054.7
Qu     222847 E=     -410.3626918643 steps=  522 RMS= 0.95868E-03 Markov E=    -417.7252753     t=   884056.5
Qu     222848 E=     -410.3626134510 steps=  592 RMS= 0.93448E-03 Markov E=    -417.7252753     t=   884058.7
Qu     222849 E=     -410.3216743558 steps=  522 RMS= 0.83610E-03 Markov E=    -417.7252753     t=   884060.5
Qu     222850 E=     -417.7252495278 steps=  373 RMS= 0.95339E-03 Markov E=    -417.7252753     t=   884061.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  0.9524
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     222851 E=     -417.7252650557 steps=  423 RMS= 0.83223E-03 Markov E=    -417.7252495     t=   884062.9
Qu     222852 E=     -397.0981593535 steps=  885 RMS= 0.80759E-03 Markov E=    -417.7252651     t=   884066.7
Qu     222853 E=     -414.5643729462 steps=  402 RMS= 0.63372E-03 Markov E=    -417.7252651     t=   884067.9
Qu     222854 E=     -412.2790236647 steps=  469 RMS= 0.99242E-03 Markov E=    -414.5643729     t=   884069.4
Qu     222855 E=     -402.1791810297 steps=  645 RMS= 0.67800E-03 Markov E=    -414.5643729     t=   884071.9
Qu     222856 E=     -414.5643690943 steps=  406 RMS= 0.88661E-03 Markov E=    -414.5643729     t=   884073.2
Qu     222857 E=     -410.3624364714 steps=  436 RMS= 0.98297E-03 Markov E=    -414.5643691     t=   884074.6
Qu     222858 E=     -407.7210768971 steps=  425 RMS= 0.85651E-03 Markov E=    -414.5643691     t=   884075.9
Qu     222859 E=     -383.9887174141 steps=  734 RMS= 0.80343E-03 Markov E=    -414.5643691     t=   884078.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222860  did not converge
Qu     222860 E=     3263.7673631402 steps=  989 RMS= 0.10719     Markov E=    -414.5643691     t=   884083.2
Qu     222861 E=     -391.4593834496 steps=  900 RMS= 0.48827E-03 Markov E=    -414.5643691     t=   884087.0
Qu     222862 E=     -410.3626442148 steps=  539 RMS= 0.95556E-03 Markov E=    -414.5643691     t=   884089.0
Qu     222863 E=     -412.2790613404 steps=  423 RMS= 0.88036E-03 Markov E=    -414.5643691     t=   884090.3
Qu     222864 E=     -417.7252765370 steps=  658 RMS= 0.74498E-03 Markov E=    -414.5643691     t=   884092.9
Qu     222865 E=     -412.0772916549 steps=  485 RMS= 0.95896E-03 Markov E=    -417.7252765     t=   884094.5
WARNING - Quench  222866  did not converge
Qu     222866 E=   912819.7913587089 steps=10000 RMS= 0.77300E-01 Markov E=    -417.7252765     t=   884149.9
Qu     222867 E=     -410.3625531945 steps=  447 RMS= 0.83681E-03 Markov E=    -417.7252765     t=   884151.3
Qu     222868 E=     -386.6058014097 steps=  777 RMS= 0.90110E-03 Markov E=    -417.7252765     t=   884154.4
Qu     222869 E=     -410.3070849494 steps=  436 RMS= 0.88611E-03 Markov E=    -417.7252765     t=   884155.7
Qu     222870 E=     -407.3270754799 steps=  504 RMS= 0.98339E-03 Markov E=    -417.7252765     t=   884157.5
Qu     222871 E=     -407.6919661507 steps=  543 RMS= 0.88102E-03 Markov E=    -417.7252765     t=   884159.4
Qu     222872 E=     -417.7252563942 steps=  403 RMS= 0.82294E-03 Markov E=    -417.7252765     t=   884160.7
Qu     222873 E=     -412.2790531232 steps=  652 RMS= 0.71617E-03 Markov E=    -417.7252564     t=   884163.3
Qu     222874 E=     -397.2971867074 steps=  844 RMS= 0.59110E-03 Markov E=    -417.7252564     t=   884166.8
Qu     222875 E=     -385.5156070930 steps=  636 RMS= 0.89200E-03 Markov E=    -417.7252564     t=   884169.1
Qu     222876 E=     -410.3625397525 steps=  451 RMS= 0.99714E-03 Markov E=    -417.7252564     t=   884170.6
Qu     222877 E=     -418.7497268300 steps=  449 RMS= 0.91967E-03 Markov E=    -417.7252564     t=   884172.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222878  did not converge
Qu     222878 E=     -405.1707585425 steps=  988 RMS= 0.17124E-01 Markov E=    -418.7497268     t=   884176.5
Qu     222879 E=     -411.2356305525 steps=  704 RMS= 0.95466E-03 Markov E=    -418.7497268     t=   884179.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222880  did not converge
Qu     222880 E=   563060.9266917742 steps= 4948 RMS= 0.10279E-01 Markov E=    -418.7497268     t=   884206.0
Qu     222881 E=     -398.2317483279 steps=  664 RMS= 0.86472E-03 Markov E=    -418.7497268     t=   884208.5
Qu     222882 E=     -414.8723679396 steps=  388 RMS= 0.97339E-03 Markov E=    -418.7497268     t=   884209.7
Qu     222883 E=     -403.5786335080 steps=  839 RMS= 0.96194E-03 Markov E=    -418.7497268     t=   884213.2
Qu     222884 E=     -393.6478300112 steps=  670 RMS= 0.88133E-03 Markov E=    -418.7497268     t=   884215.8
Qu     222885 E=     -418.7497142512 steps=  299 RMS= 0.98026E-03 Markov E=    -418.7497268     t=   884216.6
Qu     222886 E=     -418.7497119069 steps=  305 RMS= 0.81179E-03 Markov E=    -418.7497143     t=   884217.4
Qu     222887 E=     -397.7357299390 steps=  566 RMS= 0.92468E-03 Markov E=    -418.7497119     t=   884219.5
Qu     222888 E=     -418.8623286598 steps=  325 RMS= 0.75176E-03 Markov E=    -418.7497119     t=   884220.3
Qu     222889 E=     -417.2279487310 steps=  526 RMS= 0.66777E-03 Markov E=    -418.8623287     t=   884222.2
Qu     222890 E=     -418.8623361102 steps=  370 RMS= 0.82729E-03 Markov E=    -418.8623287     t=   884223.3
Qu     222891 E=     -416.1056573352 steps=  481 RMS= 0.96027E-03 Markov E=    -418.8623361     t=   884224.9
Qu     222892 E=     -389.2869560248 steps=  704 RMS= 0.87051E-03 Markov E=    -418.8623361     t=   884227.7
Qu     222893 E=     -399.5064858010 steps=  853 RMS= 0.96624E-03 Markov E=    -418.8623361     t=   884231.3
Qu     222894 E=     -412.7424764182 steps=  456 RMS= 0.96542E-03 Markov E=    -418.8623361     t=   884232.8
Qu     222895 E=     -414.2166668260 steps=  507 RMS= 0.90319E-03 Markov E=    -418.8623361     t=   884234.5
Qu     222896 E=     -407.1628164673 steps=  870 RMS= 0.92769E-03 Markov E=    -418.8623361     t=   884238.2
Qu     222897 E=     -418.7497118907 steps=  353 RMS= 0.95412E-03 Markov E=    -418.8623361     t=   884239.2
Qu     222898 E=     -415.8347067872 steps=  451 RMS= 0.87074E-03 Markov E=    -418.7497119     t=   884240.6
Qu     222899 E=     2095.7765670368 steps=  647 RMS= 0.98204E-03 Markov E=    -418.7497119     t=   884243.1
Qu     222900 E=     -418.7497165648 steps=  298 RMS= 0.94210E-03 Markov E=    -418.7497119     t=   884243.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     222901 E=     -411.0248736877 steps=  498 RMS= 0.98375E-03 Markov E=    -418.7497166     t=   884245.6
Qu     222902 E=     -405.9583679209 steps=  675 RMS= 0.97824E-03 Markov E=    -418.7497166     t=   884248.3
Qu     222903 E=     -412.1845987806 steps=  407 RMS= 0.89394E-03 Markov E=    -418.7497166     t=   884249.5
Qu     222904 E=     -411.6386099540 steps=  422 RMS= 0.91292E-03 Markov E=    -418.7497166     t=   884250.8
Qu     222905 E=     -412.1845893162 steps=  399 RMS= 0.90099E-03 Markov E=    -418.7497166     t=   884252.0
Qu     222906 E=     -414.8723514679 steps=  493 RMS= 0.95605E-03 Markov E=    -418.7497166     t=   884253.7
Qu     222907 E=     -396.8390483736 steps=  489 RMS= 0.98897E-03 Markov E=    -418.7497166     t=   884255.3
Qu     222908 E=     -413.1681838815 steps=  389 RMS= 0.97869E-03 Markov E=    -418.7497166     t=   884256.5
Qu     222909 E=     -413.1625623543 steps=  505 RMS= 0.99217E-03 Markov E=    -418.7497166     t=   884258.2
Qu     222910 E=     2083.3014763336 steps=  707 RMS= 0.83797E-03 Markov E=    -418.7497166     t=   884260.9
Qu     222911 E=     -412.1846053272 steps=  430 RMS= 0.86153E-03 Markov E=    -418.7497166     t=   884262.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222912  did not converge
Qu     222912 E=   557949.9697979910 steps= 6421 RMS= 0.34014E-02 Markov E=    -418.7497166     t=   884296.8
Qu     222913 E=     -411.0248611042 steps=  459 RMS= 0.99585E-03 Markov E=    -418.7497166     t=   884298.3
Qu     222914 E=     -386.1963391419 steps=  716 RMS= 0.93998E-03 Markov E=    -418.7497166     t=   884301.1
Qu     222915 E=     -418.7497169909 steps=  476 RMS= 0.94991E-03 Markov E=    -418.7497166     t=   884302.6
Qu     222916 E=     -396.5532847511 steps=  572 RMS= 0.97955E-03 Markov E=    -418.7497170     t=   884304.7
Qu     222917 E=     -394.0501692044 steps=  682 RMS= 0.86850E-03 Markov E=    -418.7497170     t=   884307.4
Qu     222918 E=     -396.3940262393 steps=  627 RMS= 0.66559E-03 Markov E=    -418.7497170     t=   884309.7
Qu     222919 E=     -408.6703053174 steps=  726 RMS= 0.98943E-03 Markov E=    -418.7497170     t=   884312.7
Qu     222920 E=     -418.7497250473 steps=  554 RMS= 0.98828E-03 Markov E=    -418.7497170     t=   884314.7
Qu     222921 E=     -416.1056450883 steps=  403 RMS= 0.94309E-03 Markov E=    -418.7497250     t=   884315.9
Qu     222922 E=     -398.2412396541 steps=  522 RMS= 0.98950E-03 Markov E=    -418.7497250     t=   884317.7
Qu     222923 E=     -393.1517186373 steps=  506 RMS= 0.51110E-03 Markov E=    -418.7497250     t=   884319.4
Qu     222924 E=     -416.1056412464 steps=  450 RMS= 0.99298E-03 Markov E=    -418.7497250     t=   884320.8
Qu     222925 E=     -413.8811222796 steps=  448 RMS= 0.95328E-03 Markov E=    -418.7497250     t=   884322.3
Qu     222926 E=     -418.8006078802 steps=  599 RMS= 0.98400E-03 Markov E=    -418.7497250     t=   884324.6
Qu     222927 E=     -419.1357803677 steps=  454 RMS= 0.91242E-03 Markov E=    -418.8006079     t=   884326.0
Qu     222928 E=     -417.1658871496 steps=  382 RMS= 0.99781E-03 Markov E=    -419.1357804     t=   884327.2
Qu     222929 E=     -418.1358768974 steps=  341 RMS= 0.94175E-03 Markov E=    -419.1357804     t=   884328.2
Qu     222930 E=     -417.1658780428 steps=  578 RMS= 0.93661E-03 Markov E=    -419.1357804     t=   884330.3
Qu     222931 E=     -401.1929527993 steps=  773 RMS= 0.79622E-03 Markov E=    -417.1658780     t=   884333.4
Qu     222932 E=     -414.3778176908 steps=  401 RMS= 0.97030E-03 Markov E=    -417.1658780     t=   884334.7
Qu     222933 E=     -415.8965314003 steps=  441 RMS= 0.95561E-03 Markov E=    -414.3778177     t=   884336.1
Qu     222934 E=     -415.8965213188 steps=  352 RMS= 0.97354E-03 Markov E=    -415.8965314     t=   884337.1
Qu     222935 E=     -400.9555806059 steps=  485 RMS= 0.91261E-03 Markov E=    -415.8965213     t=   884338.7
Qu     222936 E=     -397.4672395027 steps=  470 RMS= 0.66876E-03 Markov E=    -415.8965213     t=   884340.2
Qu     222937 E=     -408.8879429867 steps=  369 RMS= 0.89759E-03 Markov E=    -415.8965213     t=   884341.3
Qu     222938 E=     -400.6350648329 steps=  540 RMS= 0.99054E-03 Markov E=    -415.8965213     t=   884343.2
Qu     222939 E=     -414.6074280492 steps=  387 RMS= 0.89656E-03 Markov E=    -415.8965213     t=   884344.4
Qu     222940 E=     -417.5448030062 steps=  593 RMS= 0.86980E-03 Markov E=    -414.6074280     t=   884346.6
WARNING - Quench  222941  did not converge
Qu     222941 E=  1025518.3902521410 steps=10000 RMS=  5.4717     Markov E=    -417.5448030     t=   884401.2
Qu     222942 E=     2922.2843556147 steps=  754 RMS= 0.79542E-03 Markov E=    -417.5448030     t=   884404.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222943  did not converge
Qu     222943 E=   419749.1276799533 steps= 7295 RMS= 0.20083E-02 Markov E=    -417.5448030     t=   884444.4
Qu     222944 E=     -410.8912345446 steps=  628 RMS= 0.98192E-03 Markov E=    -417.5448030     t=   884446.8
Qu     222945 E=     -415.3040952692 steps=  434 RMS= 0.88294E-03 Markov E=    -417.5448030     t=   884448.1
Qu     222946 E=     -415.3085415137 steps=  450 RMS= 0.98110E-03 Markov E=    -417.5448030     t=   884449.6
Qu     222947 E=     -413.9761340633 steps=  487 RMS= 0.99576E-03 Markov E=    -417.5448030     t=   884451.2
Qu     222948 E=     -405.7409014097 steps=  934 RMS= 0.96091E-03 Markov E=    -417.5448030     t=   884455.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222949  did not converge
Qu     222949 E=  1018999.4207009510 steps= 8196 RMS= 0.34572E-01 Markov E=    -417.5448030     t=   884500.9
Qu     222950 E=     -414.9256425035 steps=  518 RMS= 0.91228E-03 Markov E=    -417.5448030     t=   884502.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     222951 E=     -415.3085578850 steps=  447 RMS= 0.96543E-03 Markov E=    -417.5448030     t=   884504.2
Qu     222952 E=     -415.2709767495 steps=  783 RMS= 0.71612E-03 Markov E=    -417.5448030     t=   884507.4
Qu     222953 E=     -416.3558338490 steps=  480 RMS= 0.99290E-03 Markov E=    -417.5448030     t=   884509.0
Qu     222954 E=     -415.3085502516 steps=  392 RMS= 0.93769E-03 Markov E=    -417.5448030     t=   884510.2
Qu     222955 E=     -415.3085515859 steps=  490 RMS= 0.79568E-03 Markov E=    -415.3085503     t=   884511.9
WARNING - Quench  222956  did not converge
Qu     222956 E=   562145.7085221068 steps=10000 RMS= 0.66611E-01 Markov E=    -415.3085516     t=   884566.6
Qu     222957 E=     -396.6358254327 steps=  810 RMS= 0.74495E-03 Markov E=    -415.3085516     t=   884569.9
Qu     222958 E=     -415.3040717361 steps=  421 RMS= 0.89931E-03 Markov E=    -415.3085516     t=   884571.2
Qu     222959 E=     -415.3040980298 steps=  432 RMS= 0.96076E-03 Markov E=    -415.3040717     t=   884572.6
Qu     222960 E=     -415.3040825723 steps=  370 RMS= 0.99744E-03 Markov E=    -415.3040980     t=   884573.7
Qu     222961 E=     -415.3041013298 steps=  391 RMS= 0.80902E-03 Markov E=    -415.3040826     t=   884574.8
Qu     222962 E=     -409.2683794347 steps=  609 RMS= 0.91471E-03 Markov E=    -415.3041013     t=   884577.1
Qu     222963 E=     -415.3040895240 steps=  390 RMS= 0.87633E-03 Markov E=    -415.3041013     t=   884578.3
Qu     222964 E=     -400.4710473381 steps=  395 RMS= 0.96910E-03 Markov E=    -415.3040895     t=   884579.5
Qu     222965 E=     -407.5962648875 steps=  444 RMS= 0.97587E-03 Markov E=    -415.3040895     t=   884580.8
Qu     222966 E=     -415.3040924286 steps=  482 RMS= 0.97381E-03 Markov E=    -415.3040895     t=   884582.7
Qu     222967 E=     -415.3040812811 steps=  396 RMS= 0.91703E-03 Markov E=    -415.3040924     t=   884583.9
Qu     222968 E=     -417.7167138343 steps=  437 RMS= 0.91515E-03 Markov E=    -415.3040813     t=   884585.2
Qu     222969 E=     -415.3085646555 steps=  388 RMS= 0.74155E-03 Markov E=    -417.7167138     t=   884586.4
Qu     222970 E=     -417.7167007572 steps=  318 RMS= 0.81480E-03 Markov E=    -417.7167138     t=   884587.2
Qu     222971 E=     -407.5699622378 steps=  657 RMS= 0.93929E-03 Markov E=    -417.7167008     t=   884589.8
Qu     222972 E=     -417.7166922473 steps=  349 RMS= 0.73927E-03 Markov E=    -417.7167008     t=   884590.8
Qu     222973 E=     -412.7779277912 steps=  397 RMS= 0.90133E-03 Markov E=    -417.7166922     t=   884592.0
Qu     222974 E=     -417.7166963629 steps=  410 RMS= 0.99848E-03 Markov E=    -417.7166922     t=   884593.2
Qu     222975 E=     -416.5677405567 steps=  580 RMS= 0.93355E-03 Markov E=    -417.7166964     t=   884595.3
Qu     222976 E=     -408.0855519533 steps=  736 RMS= 0.85934E-03 Markov E=    -416.5677406     t=   884598.3
Qu     222977 E=     -415.3040971524 steps=  518 RMS= 0.98498E-03 Markov E=    -416.5677406     t=   884600.1
Qu     222978 E=     -415.1178248694 steps=  908 RMS= 0.75010E-03 Markov E=    -416.5677406     t=   884603.9
Qu     222979 E=     -415.3085573203 steps=  691 RMS= 0.99664E-03 Markov E=    -416.5677406     t=   884606.7
Qu     222980 E=     -415.3085501079 steps=  399 RMS= 0.85660E-03 Markov E=    -416.5677406     t=   884607.9
Qu     222981 E=     -397.3745451019 steps=  764 RMS= 0.96924E-03 Markov E=    -416.5677406     t=   884611.1
Qu     222982 E=     -408.7393153425 steps=  483 RMS= 0.92323E-03 Markov E=    -416.5677406     t=   884612.7
Qu     222983 E=     -411.7259942801 steps=  715 RMS= 0.92835E-03 Markov E=    -416.5677406     t=   884615.6
Qu     222984 E=     -415.9932803862 steps=  641 RMS= 0.95966E-03 Markov E=    -416.5677406     t=   884618.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222985  did not converge
Qu     222985 E=   557860.2397585512 steps= 7281 RMS= 0.16026E-01 Markov E=    -415.9932804     t=   884658.5
Qu     222986 E=     -399.2272560087 steps= 1265 RMS= 0.97000E-03 Markov E=    -415.9932804     t=   884664.2
Qu     222987 E=     -416.2989838985 steps=  444 RMS= 0.88332E-03 Markov E=    -415.9932804     t=   884665.6
Qu     222988 E=     -416.2989839875 steps=  347 RMS= 0.99299E-03 Markov E=    -416.2989839     t=   884666.6
Qu     222989 E=     -418.0588319941 steps=  429 RMS= 0.98397E-03 Markov E=    -416.2989840     t=   884668.0
Qu     222990 E=     -414.9145786993 steps=  441 RMS= 0.83900E-03 Markov E=    -418.0588320     t=   884669.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  222991  did not converge
Qu     222991 E=   557864.1710139376 steps= 8813 RMS= 0.12927E-01 Markov E=    -418.0588320     t=   884718.0
Qu     222992 E=     -414.9145565922 steps=  519 RMS= 0.95833E-03 Markov E=    -418.0588320     t=   884719.8
Qu     222993 E=     -418.0588497137 steps=  395 RMS= 0.87693E-03 Markov E=    -418.0588320     t=   884721.0
Qu     222994 E=     -414.9145592070 steps=  382 RMS= 0.99265E-03 Markov E=    -418.0588497     t=   884722.1
Qu     222995 E=     -418.0588736283 steps=  559 RMS= 0.99520E-03 Markov E=    -418.0588497     t=   884724.2
Qu     222996 E=     2083.2919369265 steps=  793 RMS= 0.55939E-03 Markov E=    -418.0588736     t=   884727.3
Qu     222997 E=     -389.8181992384 steps=  590 RMS= 0.92019E-03 Markov E=    -418.0588736     t=   884729.4
Qu     222998 E=     -393.7228043696 steps=  526 RMS= 0.86912E-03 Markov E=    -418.0588736     t=   884731.2
Qu     222999 E=     -414.6465309673 steps=  520 RMS= 0.86393E-03 Markov E=    -418.0588736     t=   884733.0
Qu     223000 E=     -414.6469435304 steps=  574 RMS= 0.76728E-03 Markov E=    -414.6465310     t=   884735.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     223001 E=     -414.9145680495 steps=  409 RMS= 0.96906E-03 Markov E=    -414.6469435     t=   884736.4
Qu     223002 E=     -414.9145644696 steps=  516 RMS= 0.96505E-03 Markov E=    -414.9145680     t=   884738.2
Qu     223003 E=     -403.7368394170 steps=  608 RMS= 0.79232E-03 Markov E=    -414.9145645     t=   884740.5
Qu     223004 E=     -414.9145809796 steps=  465 RMS= 0.99113E-03 Markov E=    -414.9145645     t=   884742.1
Qu     223005 E=     -414.9145661205 steps=  413 RMS= 0.97871E-03 Markov E=    -414.9145810     t=   884743.3
Qu     223006 E=     -414.9145655234 steps=  410 RMS= 0.86736E-03 Markov E=    -414.9145661     t=   884744.6
Qu     223007 E=     -354.8965152201 steps= 1112 RMS= 0.88300E-03 Markov E=    -414.9145655     t=   884749.7
WARNING - Quench  223008  did not converge
Qu     223008 E=   972335.4496163998 steps=10000 RMS=  1.2140     Markov E=    -414.9145655     t=   884804.6
Qu     223009 E=     -415.1649812914 steps=  809 RMS= 0.69983E-03 Markov E=    -414.9145655     t=   884808.1
Qu     223010 E=     -404.1734195500 steps=  435 RMS= 0.93792E-03 Markov E=    -415.1649813     t=   884809.4
Qu     223011 E=     -415.1649366486 steps=  279 RMS= 0.98287E-03 Markov E=    -415.1649813     t=   884810.2
Qu     223012 E=     -413.9015011636 steps=  411 RMS= 0.94836E-03 Markov E=    -415.1649366     t=   884811.4
Qu     223013 E=     -413.9015488236 steps=  727 RMS= 0.95902E-03 Markov E=    -413.9015012     t=   884814.4
Qu     223014 E=     -412.3884885812 steps=  456 RMS= 0.79276E-03 Markov E=    -413.9015488     t=   884815.8
Qu     223015 E=     -413.9015072654 steps=  405 RMS= 0.98658E-03 Markov E=    -413.9015488     t=   884817.1
Qu     223016 E=     -401.5262553878 steps=  677 RMS= 0.72145E-03 Markov E=    -413.9015073     t=   884819.7
Qu     223017 E=     -409.0803078951 steps=  334 RMS= 0.86709E-03 Markov E=    -413.9015073     t=   884820.6
Qu     223018 E=     -413.9019551879 steps=  506 RMS= 0.93760E-03 Markov E=    -413.9015073     t=   884822.4
Qu     223019 E=     -410.5340246594 steps=  680 RMS= 0.99659E-03 Markov E=    -413.9019552     t=   884825.0
Qu     223020 E=     -413.9014453652 steps=  344 RMS= 0.94079E-03 Markov E=    -413.9019552     t=   884826.0
Qu     223021 E=     -412.0100240485 steps=  357 RMS= 0.85978E-03 Markov E=    -413.9014454     t=   884827.0
Qu     223022 E=     -381.6035445259 steps=  844 RMS= 0.78032E-03 Markov E=    -412.0100240     t=   884830.5
Qu     223023 E=     -412.0100523616 steps=  700 RMS= 0.91105E-03 Markov E=    -412.0100240     t=   884833.3
Qu     223024 E=     -410.4978965113 steps=  375 RMS= 0.86299E-03 Markov E=    -412.0100524     t=   884834.4
Qu     223025 E=     -412.0100311755 steps=  349 RMS= 0.96534E-03 Markov E=    -412.0100524     t=   884835.4
Qu     223026 E=     -403.2377711156 steps=  744 RMS= 0.52406E-03 Markov E=    -412.0100312     t=   884838.5
Qu     223027 E=     -402.2847564192 steps=  801 RMS= 0.56198E-03 Markov E=    -412.0100312     t=   884841.7
Qu     223028 E=     -409.8869283284 steps=  385 RMS= 0.94326E-03 Markov E=    -412.0100312     t=   884842.8
Qu     223029 E=     -412.0100408160 steps=  346 RMS= 0.85366E-03 Markov E=    -412.0100312     t=   884843.8
Qu     223030 E=     -405.4218568755 steps=  443 RMS= 0.79867E-03 Markov E=    -412.0100408     t=   884845.2
Qu     223031 E=     -412.0100362610 steps=  463 RMS= 0.96502E-03 Markov E=    -412.0100408     t=   884846.8
Qu     223032 E=     -404.4987437674 steps=  459 RMS= 0.96473E-03 Markov E=    -412.0100363     t=   884848.2
Qu     223033 E=     -412.0100196765 steps=  295 RMS= 0.98361E-03 Markov E=    -412.0100363     t=   884849.0
Qu     223034 E=     -405.0592260592 steps=  337 RMS= 0.83759E-03 Markov E=    -412.0100197     t=   884849.9
Qu     223035 E=     -408.8858821300 steps=  357 RMS= 0.95125E-03 Markov E=    -412.0100197     t=   884851.0
Qu     223036 E=     -409.6784310812 steps=  652 RMS= 0.62693E-03 Markov E=    -412.0100197     t=   884853.5
Qu     223037 E=     -396.4208338157 steps=  503 RMS= 0.96359E-03 Markov E=    -412.0100197     t=   884855.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223038  did not converge
Qu     223038 E=   557945.3850406501 steps= 7682 RMS= 0.68205E-02 Markov E=    -412.0100197     t=   884896.2
Qu     223039 E=     -373.7047585373 steps=  559 RMS= 0.93803E-03 Markov E=    -412.0100197     t=   884898.2
Qu     223040 E=     -410.8294487958 steps=  626 RMS= 0.98297E-03 Markov E=    -412.0100197     t=   884900.5
Qu     223041 E=     -412.0100284736 steps=  370 RMS= 0.98737E-03 Markov E=    -412.0100197     t=   884901.6
Qu     223042 E=     -412.0100446188 steps=  398 RMS= 0.92491E-03 Markov E=    -412.0100285     t=   884902.8
Qu     223043 E=     -412.0100410368 steps=  367 RMS= 0.88104E-03 Markov E=    -412.0100446     t=   884903.9
Qu     223044 E=     -406.6215225010 steps=  438 RMS= 0.89858E-03 Markov E=    -412.0100410     t=   884905.3
Qu     223045 E=     -418.3356864407 steps=  584 RMS= 0.82950E-03 Markov E=    -412.0100410     t=   884907.5
Qu     223046 E=     -397.7098168231 steps=  675 RMS= 0.94945E-03 Markov E=    -418.3356864     t=   884910.2
Qu     223047 E=     -408.3925807083 steps=  436 RMS= 0.76658E-03 Markov E=    -418.3356864     t=   884911.5
Qu     223048 E=     -408.7963122682 steps=  690 RMS= 0.71662E-03 Markov E=    -418.3356864     t=   884914.3
Qu     223049 E=     -417.5930528609 steps=  329 RMS= 0.88745E-03 Markov E=    -418.3356864     t=   884915.2
Qu     223050 E=     -417.4817011242 steps=  437 RMS= 0.91165E-03 Markov E=    -418.3356864     t=   884916.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     223051 E=     -418.3356800623 steps=  533 RMS= 0.95056E-03 Markov E=    -418.3356864     t=   884918.5
Qu     223052 E=     -380.5154266677 steps=  439 RMS= 0.90560E-03 Markov E=    -418.3356801     t=   884919.9
Qu     223053 E=     -410.1599122343 steps=  608 RMS= 0.96726E-03 Markov E=    -418.3356801     t=   884922.3
Qu     223054 E=     -418.3356486694 steps=  274 RMS= 0.96606E-03 Markov E=    -418.3356801     t=   884923.0
Qu     223055 E=     -394.6897345180 steps=  706 RMS= 0.71308E-03 Markov E=    -418.3356487     t=   884925.7
Qu     223056 E=     -388.7438600656 steps=  741 RMS= 0.98081E-03 Markov E=    -418.3356487     t=   884928.8
Qu     223057 E=     -406.1497497722 steps=  542 RMS= 0.89784E-03 Markov E=    -418.3356487     t=   884930.7
Qu     223058 E=     -413.3028792837 steps=  511 RMS= 0.91345E-03 Markov E=    -418.3356487     t=   884932.5
Qu     223059 E=     -391.5708241068 steps=  593 RMS= 0.89101E-03 Markov E=    -418.3356487     t=   884934.6
Qu     223060 E=     -418.3356647726 steps=  327 RMS= 0.90664E-03 Markov E=    -418.3356487     t=   884935.5
Qu     223061 E=     -410.8797926372 steps=  604 RMS= 0.90346E-03 Markov E=    -418.3356648     t=   884937.8
Qu     223062 E=     -416.3878194247 steps=  422 RMS= 0.91847E-03 Markov E=    -418.3356648     t=   884939.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223063  did not converge
Qu     223063 E=     -413.3082087195 steps=  989 RMS= 0.30610E-02 Markov E=    -418.3356648     t=   884943.6
Qu     223064 E=     -406.1415240694 steps=  472 RMS= 0.78304E-03 Markov E=    -418.3356648     t=   884945.1
Qu     223065 E=     -401.8856131205 steps=  377 RMS= 0.88137E-03 Markov E=    -418.3356648     t=   884946.2
Qu     223066 E=     -408.1028781942 steps=  341 RMS= 0.90188E-03 Markov E=    -418.3356648     t=   884947.2
Qu     223067 E=     -408.1028716597 steps=  343 RMS= 0.98626E-03 Markov E=    -418.3356648     t=   884948.1
Qu     223068 E=     -398.4612579633 steps=  517 RMS= 0.93971E-03 Markov E=    -418.3356648     t=   884949.9
Qu     223069 E=     -413.3028721181 steps=  434 RMS= 0.95393E-03 Markov E=    -418.3356648     t=   884951.3
Qu     223070 E=     -411.4806556774 steps=  576 RMS= 0.94794E-03 Markov E=    -418.3356648     t=   884953.3
Qu     223071 E=     -418.3356658213 steps=  332 RMS= 0.93273E-03 Markov E=    -418.3356648     t=   884954.2
Qu     223072 E=     -408.2726946845 steps=  435 RMS= 0.96199E-03 Markov E=    -418.3356658     t=   884955.6
Qu     223073 E=     -410.7890241248 steps=  425 RMS= 0.97472E-03 Markov E=    -418.3356658     t=   884957.0
Qu     223074 E=     2088.6056699636 steps=  719 RMS= 0.89327E-03 Markov E=    -418.3356658     t=   884959.8
Qu     223075 E=     -415.4973654007 steps=  362 RMS= 0.86133E-03 Markov E=    -418.3356658     t=   884960.8
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223076  did not converge
Qu     223076 E=   912830.4912774983 steps= 8829 RMS= 0.21821E-01 Markov E=    -418.3356658     t=   885009.7
Qu     223077 E=     -396.4313717526 steps=  510 RMS= 0.82525E-03 Markov E=    -418.3356658     t=   885011.5
Qu     223078 E=     -408.4385559738 steps=  622 RMS= 0.92686E-03 Markov E=    -418.3356658     t=   885013.8
Qu     223079 E=     -413.3028749314 steps=  435 RMS= 0.81661E-03 Markov E=    -418.3356658     t=   885015.2
Qu     223080 E=     -394.0098618285 steps=  723 RMS= 0.59458E-03 Markov E=    -418.3356658     t=   885018.1
Qu     223081 E=     -413.3028756161 steps=  470 RMS= 0.95474E-03 Markov E=    -418.3356658     t=   885019.7
Qu     223082 E=     -407.2699003521 steps=  442 RMS= 0.99965E-03 Markov E=    -418.3356658     t=   885021.1
Qu     223083 E=     -408.1028678120 steps=  362 RMS= 0.86326E-03 Markov E=    -418.3356658     t=   885022.2
Qu     223084 E=     -408.1028782888 steps=  394 RMS= 0.96005E-03 Markov E=    -418.3356658     t=   885023.3
Qu     223085 E=     2089.0775421157 steps=  759 RMS= 0.98324E-03 Markov E=    -418.3356658     t=   885026.5
Qu     223086 E=     -418.3356433520 steps=  328 RMS= 0.96380E-03 Markov E=    -418.3356658     t=   885027.4
Qu     223087 E=     -412.7552205575 steps=  315 RMS= 0.88401E-03 Markov E=    -418.3356434     t=   885028.2
Qu     223088 E=     2101.0307154611 steps=  571 RMS= 0.97453E-03 Markov E=    -418.3356434     t=   885030.3
Qu     223089 E=     -408.7764177145 steps=  533 RMS= 0.97165E-03 Markov E=    -418.3356434     t=   885032.2
Qu     223090 E=     -413.3028610604 steps=  355 RMS= 0.90621E-03 Markov E=    -418.3356434     t=   885033.2
Qu     223091 E=     -400.0248965017 steps=  561 RMS= 0.86305E-03 Markov E=    -418.3356434     t=   885035.3
Qu     223092 E=     -418.3356583537 steps=  302 RMS= 0.95203E-03 Markov E=    -418.3356434     t=   885036.1
Qu     223093 E=     -412.3133552900 steps=  514 RMS= 0.83339E-03 Markov E=    -418.3356584     t=   885037.9
Qu     223094 E=     -410.5008303339 steps=  555 RMS= 0.67013E-03 Markov E=    -418.3356584     t=   885039.9
Qu     223095 E=     -418.3356701447 steps=  337 RMS= 0.85822E-03 Markov E=    -418.3356584     t=   885040.9
Qu     223096 E=     -414.9398249020 steps=  450 RMS= 0.96503E-03 Markov E=    -418.3356701     t=   885042.3
Qu     223097 E=     -417.5930383818 steps=  327 RMS= 0.90706E-03 Markov E=    -418.3356701     t=   885043.2
Qu     223098 E=     -417.5930515429 steps=  540 RMS= 0.91882E-03 Markov E=    -417.5930384     t=   885045.2
Qu     223099 E=     -416.9493941300 steps=  278 RMS= 0.95915E-03 Markov E=    -417.5930515     t=   885045.9
Qu     223100 E=     -418.3356736350 steps=  337 RMS= 0.90965E-03 Markov E=    -417.5930515     t=   885046.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     223101 E=     -413.9399962300 steps=  381 RMS= 0.67465E-03 Markov E=    -418.3356736     t=   885048.0
Qu     223102 E=     -414.8244240603 steps=  339 RMS= 0.71820E-03 Markov E=    -418.3356736     t=   885049.0
Qu     223103 E=     -417.5930496903 steps=  438 RMS= 0.67676E-03 Markov E=    -418.3356736     t=   885050.4
Qu     223104 E=     -413.3028767076 steps=  414 RMS= 0.94248E-03 Markov E=    -418.3356736     t=   885051.7
Qu     223105 E=     -416.3878277112 steps=  508 RMS= 0.91929E-03 Markov E=    -418.3356736     t=   885053.4
Qu     223106 E=     -417.5930526018 steps=  464 RMS= 0.86219E-03 Markov E=    -418.3356736     t=   885055.0
Qu     223107 E=     -416.2789663543 steps=  306 RMS= 0.81992E-03 Markov E=    -418.3356736     t=   885055.8
Qu     223108 E=     -417.5930436997 steps=  356 RMS= 0.91714E-03 Markov E=    -418.3356736     t=   885056.8
Qu     223109 E=     2085.9950158824 steps=  718 RMS= 0.94473E-03 Markov E=    -417.5930437     t=   885059.6
Qu     223110 E=     -394.2295286226 steps=  678 RMS= 0.95119E-03 Markov E=    -417.5930437     t=   885062.2
Qu     223111 E=     -414.9398364729 steps=  516 RMS= 0.92405E-03 Markov E=    -417.5930437     t=   885064.0
Qu     223112 E=     3291.0344556902 steps=  449 RMS= 0.95338E-03 Markov E=    -417.5930437     t=   885065.5
Qu     223113 E=     -417.5930495772 steps=  667 RMS= 0.95294E-03 Markov E=    -417.5930437     t=   885068.1
Qu     223114 E=     -394.6966646236 steps=  668 RMS= 0.88736E-03 Markov E=    -417.5930496     t=   885070.7
Qu     223115 E=     -413.1129198838 steps=  471 RMS= 0.90964E-03 Markov E=    -417.5930496     t=   885072.2
Qu     223116 E=     -405.8490852764 steps=  467 RMS= 0.96516E-03 Markov E=    -413.1129199     t=   885073.8
Qu     223117 E=     -413.1129277006 steps=  334 RMS= 0.77447E-03 Markov E=    -413.1129199     t=   885074.7
Qu     223118 E=     -408.4872425950 steps=  618 RMS= 0.92747E-03 Markov E=    -413.1129277     t=   885077.0
Qu     223119 E=     -410.3661979210 steps=  739 RMS= 0.80635E-03 Markov E=    -413.1129277     t=   885080.0
Qu     223120 E=     -398.5293167906 steps=  627 RMS= 0.97923E-03 Markov E=    -410.3661979     t=   885082.4
Qu     223121 E=     -405.5364582068 steps=  410 RMS= 0.96261E-03 Markov E=    -410.3661979     t=   885083.6
Qu     223122 E=     -397.4412332260 steps=  515 RMS= 0.86207E-03 Markov E=    -405.5364582     t=   885085.4
Qu     223123 E=     -399.5993509313 steps=  495 RMS= 0.98833E-03 Markov E=    -405.5364582     t=   885087.0
Qu     223124 E=     -405.5364484140 steps=  420 RMS= 0.74583E-03 Markov E=    -405.5364582     t=   885088.3
Qu     223125 E=     -405.7335377096 steps=  444 RMS= 0.95726E-03 Markov E=    -405.5364484     t=   885089.7
Qu     223126 E=     -405.7335338931 steps=  378 RMS= 0.99568E-03 Markov E=    -405.7335377     t=   885090.8
Qu     223127 E=     -384.7228540560 steps=  507 RMS= 0.80985E-03 Markov E=    -405.7335339     t=   885092.5
Qu     223128 E=     -403.5959836653 steps=  693 RMS= 0.95858E-03 Markov E=    -405.7335339     t=   885095.2
Qu     223129 E=     -399.3093374116 steps=  374 RMS= 0.92379E-03 Markov E=    -405.7335339     t=   885096.3
Qu     223130 E=     -392.7395931212 steps= 1323 RMS= 0.78989E-03 Markov E=    -405.7335339     t=   885102.4
Qu     223131 E=     -400.1880456887 steps=  378 RMS= 0.99677E-03 Markov E=    -405.7335339     t=   885103.5
Qu     223132 E=     -412.4002299096 steps=  733 RMS= 0.84746E-03 Markov E=    -405.7335339     t=   885106.4
Qu     223133 E=     -392.0720027232 steps=  593 RMS= 0.98834E-03 Markov E=    -412.4002299     t=   885108.5
Qu     223134 E=     -399.8236631989 steps=  503 RMS= 0.97085E-03 Markov E=    -412.4002299     t=   885110.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223135  did not converge
Qu     223135 E=     -411.7805661885 steps=  990 RMS= 0.37130     Markov E=    -412.4002299     t=   885114.6
Qu     223136 E=     -409.8383237585 steps=  586 RMS= 0.97783E-03 Markov E=    -412.4002299     t=   885116.7
Qu     223137 E=     -404.1711245495 steps=  594 RMS= 0.87322E-03 Markov E=    -412.4002299     t=   885119.0
Qu     223138 E=     -402.7813937495 steps=  531 RMS= 0.85544E-03 Markov E=    -412.4002299     t=   885120.8
Qu     223139 E=     -412.4001957891 steps=  321 RMS= 0.74597E-03 Markov E=    -412.4002299     t=   885121.7
Qu     223140 E=     -408.8836693360 steps=  398 RMS= 0.91082E-03 Markov E=    -412.4001958     t=   885122.9
Qu     223141 E=     -405.0033851262 steps=  328 RMS= 0.79708E-03 Markov E=    -412.4001958     t=   885123.8
Qu     223142 E=   163638.5476901708 steps= 3721 RMS= 0.99176E-03 Markov E=    -412.4001958     t=   885143.4
Qu     223143 E=     -412.4002196984 steps=  382 RMS= 0.83459E-03 Markov E=    -412.4001958     t=   885144.5
Qu     223144 E=     -400.5488946355 steps=  724 RMS= 0.77921E-03 Markov E=    -412.4002197     t=   885147.4
Qu     223145 E=     -412.4002173680 steps=  365 RMS= 0.99010E-03 Markov E=    -412.4002197     t=   885148.4
Qu     223146 E=     -399.1328436550 steps=  641 RMS= 0.82537E-03 Markov E=    -412.4002174     t=   885150.9
Qu     223147 E=     -412.1591227942 steps=  553 RMS= 0.96200E-03 Markov E=    -412.4002174     t=   885152.9
Qu     223148 E=     -391.9924780058 steps=  603 RMS= 0.99084E-03 Markov E=    -412.4002174     t=   885155.1
Qu     223149 E=     -405.0596624864 steps=  475 RMS= 0.85604E-03 Markov E=    -412.4002174     t=   885156.6
Qu     223150 E=     -393.1143339154 steps=  733 RMS= 0.93292E-03 Markov E=    -412.4002174     t=   885159.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     223151 E=     -398.1047437374 steps=  384 RMS= 0.85863E-03 Markov E=    -412.4002174     t=   885160.6
Qu     223152 E=     -399.4874446311 steps=  472 RMS= 0.96041E-03 Markov E=    -412.4002174     t=   885162.1
Qu     223153 E=     -410.7832316977 steps=  593 RMS= 0.76362E-03 Markov E=    -412.4002174     t=   885164.2
Qu     223154 E=     -410.9437679110 steps=  514 RMS= 0.94644E-03 Markov E=    -410.7832317     t=   885166.0
Qu     223155 E=     -402.8970837777 steps=  572 RMS= 0.87443E-03 Markov E=    -410.9437679     t=   885168.1
Qu     223156 E=     -414.9321578488 steps=  440 RMS= 0.82800E-03 Markov E=    -410.9437679     t=   885169.5
Qu     223157 E=     -406.9831877950 steps=  411 RMS= 0.78825E-03 Markov E=    -414.9321578     t=   885170.7
Qu     223158 E=     -412.4401764531 steps=  674 RMS= 0.76342E-03 Markov E=    -414.9321578     t=   885173.4
Qu     223159 E=     -410.8590787110 steps=  359 RMS= 0.94450E-03 Markov E=    -414.9321578     t=   885174.4
Qu     223160 E=     -414.9321543198 steps=  330 RMS= 0.90721E-03 Markov E=    -414.9321578     t=   885175.3
Qu     223161 E=     -399.3971684421 steps=  653 RMS= 0.89326E-03 Markov E=    -414.9321543     t=   885177.8
Qu     223162 E=     -407.4087647082 steps=  779 RMS= 0.95323E-03 Markov E=    -414.9321543     t=   885181.0
Qu     223163 E=     -393.8774871734 steps=  603 RMS= 0.85575E-03 Markov E=    -414.9321543     t=   885183.3
Qu     223164 E=     -412.6844763271 steps=  398 RMS= 0.83497E-03 Markov E=    -414.9321543     t=   885184.5
Qu     223165 E=     -403.9869659843 steps=  463 RMS= 0.96529E-03 Markov E=    -414.9321543     t=   885186.0
Qu     223166 E=     -415.3343966463 steps=  423 RMS= 0.83369E-03 Markov E=    -414.9321543     t=   885187.3
Qu     223167 E=     -410.2272191517 steps=  370 RMS= 0.99558E-03 Markov E=    -415.3343966     t=   885188.3
Qu     223168 E=     -415.3343652457 steps=  266 RMS= 0.97853E-03 Markov E=    -415.3343966     t=   885189.0
Qu     223169 E=     -388.2974653179 steps= 1256 RMS= 0.92928E-03 Markov E=    -415.3343652     t=   885194.9
Qu     223170 E=     -404.3414800903 steps=  404 RMS= 0.95650E-03 Markov E=    -415.3343652     t=   885196.1
Qu     223171 E=     -403.8624487625 steps=  465 RMS= 0.74783E-03 Markov E=    -415.3343652     t=   885197.6
Qu     223172 E=     -415.3343936727 steps=  316 RMS= 0.83814E-03 Markov E=    -415.3343652     t=   885198.5
Qu     223173 E=     -415.3343946017 steps=  344 RMS= 0.84084E-03 Markov E=    -415.3343937     t=   885199.5
Qu     223174 E=     -408.8813312729 steps=  359 RMS= 0.98871E-03 Markov E=    -415.3343946     t=   885200.5
Qu     223175 E=     -404.7744294631 steps=  519 RMS= 0.93169E-03 Markov E=    -415.3343946     t=   885202.3
Qu     223176 E=     -408.8813422743 steps=  496 RMS= 0.93946E-03 Markov E=    -415.3343946     t=   885203.9
Qu     223177 E=     -415.3343899450 steps=  391 RMS= 0.97985E-03 Markov E=    -415.3343946     t=   885205.1
Qu     223178 E=     -415.3343778239 steps=  285 RMS= 0.98498E-03 Markov E=    -415.3343899     t=   885205.8
Qu     223179 E=     -374.6025259435 steps=  741 RMS= 0.82493E-03 Markov E=    -415.3343778     t=   885208.8
Qu     223180 E=     -405.6461651846 steps=  400 RMS= 0.79860E-03 Markov E=    -415.3343778     t=   885210.0
Qu     223181 E=     -394.5658456750 steps=  451 RMS= 0.76662E-03 Markov E=    -415.3343778     t=   885211.4
Qu     223182 E=     -412.1293984869 steps=  630 RMS= 0.99916E-03 Markov E=    -415.3343778     t=   885213.7
Qu     223183 E=     -406.9873124476 steps=  342 RMS= 0.85842E-03 Markov E=    -412.1293985     t=   885214.7
Qu     223184 E=     -408.8813421056 steps=  423 RMS= 0.68649E-03 Markov E=    -406.9873124     t=   885216.0
Qu     223185 E=     -405.3808604973 steps=  376 RMS= 0.90832E-03 Markov E=    -408.8813421     t=   885217.0
Qu     223186 E=     -407.1034782569 steps=  316 RMS= 0.89938E-03 Markov E=    -408.8813421     t=   885217.9
Qu     223187 E=     -400.6432722651 steps=  828 RMS= 0.82351E-03 Markov E=    -407.1034783     t=   885221.2
Qu     223188 E=     -403.2861137545 steps=  408 RMS= 0.96163E-03 Markov E=    -407.1034783     t=   885222.5
Qu     223189 E=     -408.8834505766 steps=  623 RMS= 0.89063E-03 Markov E=    -407.1034783     t=   885224.8
Qu     223190 E=     -408.8813261347 steps=  269 RMS= 0.90238E-03 Markov E=    -408.8834506     t=   885225.5
Qu     223191 E=     -405.0277426786 steps=  384 RMS= 0.80429E-03 Markov E=    -408.8813261     t=   885226.6
Qu     223192 E=     -408.6387606059 steps=  386 RMS= 0.97544E-03 Markov E=    -408.8813261     t=   885227.8
Qu     223193 E=     -408.8813422891 steps=  425 RMS= 0.72884E-03 Markov E=    -408.8813261     t=   885229.1
Qu     223194 E=     -415.4425340087 steps=  513 RMS= 0.96511E-03 Markov E=    -408.8813423     t=   885230.8
Qu     223195 E=     -415.3343761492 steps=  339 RMS= 0.90064E-03 Markov E=    -415.4425340     t=   885231.8
Qu     223196 E=     -402.2597140287 steps=  631 RMS= 0.95479E-03 Markov E=    -415.3343761     t=   885234.2
Qu     223197 E=     -415.3343779804 steps=  306 RMS= 0.88485E-03 Markov E=    -415.3343761     t=   885235.0
Qu     223198 E=     -415.3343728235 steps=  318 RMS= 0.97015E-03 Markov E=    -415.3343780     t=   885235.8
Qu     223199 E=     -405.3169098486 steps=  646 RMS= 0.72808E-03 Markov E=    -415.3343728     t=   885238.3
Qu     223200 E=     -412.3885184083 steps=  431 RMS= 0.88289E-03 Markov E=    -415.3343728     t=   885239.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     223201 E=     -415.3343866936 steps=  310 RMS= 0.83938E-03 Markov E=    -415.3343728     t=   885240.6
Qu     223202 E=     -408.8813465998 steps=  488 RMS= 0.83222E-03 Markov E=    -415.3343867     t=   885242.3
Qu     223203 E=     -407.5378361534 steps=  383 RMS= 0.75423E-03 Markov E=    -415.3343867     t=   885243.5
Qu     223204 E=     -406.0041300651 steps=  483 RMS= 0.88562E-03 Markov E=    -415.3343867     t=   885245.1
Qu     223205 E=     -402.5092317882 steps=  517 RMS= 0.97482E-03 Markov E=    -415.3343867     t=   885246.9
Qu     223206 E=     -408.8813373415 steps=  448 RMS= 0.98080E-03 Markov E=    -415.3343867     t=   885248.3
Qu     223207 E=     -397.6821791614 steps=  860 RMS= 0.87093E-03 Markov E=    -415.3343867     t=   885251.9
Qu     223208 E=     -408.8813359969 steps=  347 RMS= 0.93561E-03 Markov E=    -415.3343867     t=   885252.9
Qu     223209 E=     -415.3343972260 steps=  420 RMS= 0.98389E-03 Markov E=    -415.3343867     t=   885254.2
Qu     223210 E=     -414.6776007579 steps=  493 RMS= 0.99295E-03 Markov E=    -415.3343972     t=   885255.8
Qu     223211 E=     -406.2833684922 steps=  475 RMS= 0.99468E-03 Markov E=    -414.6776008     t=   885257.4
Qu     223212 E=     -412.0257470906 steps=  294 RMS= 0.83882E-03 Markov E=    -414.6776008     t=   885258.2
Qu     223213 E=     -412.0257398638 steps=  324 RMS= 0.92434E-03 Markov E=    -414.6776008     t=   885259.0
Qu     223214 E=     -412.0257477706 steps=  398 RMS= 0.96684E-03 Markov E=    -414.6776008     t=   885260.2
Qu     223215 E=     -398.3485699652 steps=  423 RMS= 0.91028E-03 Markov E=    -414.6776008     t=   885261.5
Qu     223216 E=     -414.7054309657 steps=  547 RMS= 0.98190E-03 Markov E=    -414.6776008     t=   885263.4
Qu     223217 E=     -411.6364096958 steps=  410 RMS= 0.83963E-03 Markov E=    -414.7054310     t=   885264.6
Qu     223218 E=     -414.6775966658 steps=  344 RMS= 0.94405E-03 Markov E=    -414.7054310     t=   885265.6
Qu     223219 E=     -414.6775778568 steps=  335 RMS= 0.99839E-03 Markov E=    -414.6775967     t=   885266.5
Qu     223220 E=     -399.9853425381 steps=  490 RMS= 0.83161E-03 Markov E=    -414.6775779     t=   885268.2
Qu     223221 E=     -403.1719072928 steps=  562 RMS= 0.92753E-03 Markov E=    -414.6775779     t=   885270.2
Qu     223222 E=     -414.0130663961 steps=  321 RMS= 0.99660E-03 Markov E=    -414.6775779     t=   885271.1
Qu     223223 E=     -415.3356366683 steps=  663 RMS= 0.89961E-03 Markov E=    -414.0130664     t=   885273.6
Qu     223224 E=     -408.6830903063 steps=  346 RMS= 0.79414E-03 Markov E=    -415.3356367     t=   885274.6
Qu     223225 E=     -404.3222053209 steps=  404 RMS= 0.72126E-03 Markov E=    -415.3356367     t=   885275.8
Qu     223226 E=     -412.0257438811 steps=  505 RMS= 0.93881E-03 Markov E=    -415.3356367     t=   885277.5
Qu     223227 E=     -395.4030149067 steps=  735 RMS= 0.90081E-03 Markov E=    -415.3356367     t=   885280.5
Qu     223228 E=     -402.5118769218 steps=  461 RMS= 0.86140E-03 Markov E=    -415.3356367     t=   885281.9
Qu     223229 E=     -415.3343946963 steps=  390 RMS= 0.83829E-03 Markov E=    -415.3356367     t=   885283.1
Qu     223230 E=     -414.0130854350 steps=  543 RMS= 0.98220E-03 Markov E=    -415.3343947     t=   885285.0
Qu     223231 E=     -415.3343935800 steps=  312 RMS= 0.75281E-03 Markov E=    -415.3343947     t=   885285.9
Qu     223232 E=     -393.3053289235 steps=  595 RMS= 0.91616E-03 Markov E=    -415.3343936     t=   885288.1
Qu     223233 E=     -405.4090522517 steps=  531 RMS= 0.64313E-03 Markov E=    -415.3343936     t=   885289.9
Qu     223234 E=     -404.6330067321 steps=  590 RMS= 0.89582E-03 Markov E=    -415.3343936     t=   885292.2
Qu     223235 E=     -403.8624278084 steps=  440 RMS= 0.92421E-03 Markov E=    -415.3343936     t=   885293.6
Qu     223236 E=     -409.8579386351 steps=  353 RMS= 0.98598E-03 Markov E=    -415.3343936     t=   885294.5
Qu     223237 E=     -415.3343814713 steps=  287 RMS= 0.98497E-03 Markov E=    -415.3343936     t=   885295.3
Qu     223238 E=     -415.3343907061 steps=  308 RMS= 0.90481E-03 Markov E=    -415.3343815     t=   885296.1
Qu     223239 E=     -415.3343982861 steps=  384 RMS= 0.73891E-03 Markov E=    -415.3343907     t=   885297.2
Qu     223240 E=     -408.8717292022 steps=  351 RMS= 0.91075E-03 Markov E=    -415.3343983     t=   885298.2
Qu     223241 E=     -408.6387360683 steps=  279 RMS= 0.88364E-03 Markov E=    -408.8717292     t=   885298.9
Qu     223242 E=     -408.6387749039 steps=  367 RMS= 0.70207E-03 Markov E=    -408.6387361     t=   885300.0
Qu     223243 E=     -414.9321570427 steps=  336 RMS= 0.97915E-03 Markov E=    -408.6387749     t=   885300.9
Qu     223244 E=     -393.5397540097 steps=  619 RMS= 0.88002E-03 Markov E=    -414.9321570     t=   885303.2
Qu     223245 E=     -407.9859696485 steps=  769 RMS= 0.87554E-03 Markov E=    -414.9321570     t=   885306.3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223246  did not converge
Qu     223246 E=   413664.4976343832 steps= 4315 RMS= 0.36497E-02 Markov E=    -414.9321570     t=   885330.2
Qu     223247 E=     -409.9146821472 steps=  331 RMS= 0.99250E-03 Markov E=    -414.9321570     t=   885331.1
Qu     223248 E=     -406.2070657481 steps=  854 RMS= 0.94657E-03 Markov E=    -414.9321570     t=   885334.8
Qu     223249 E=     -414.9321475653 steps=  457 RMS= 0.97701E-03 Markov E=    -414.9321570     t=   885336.3
Qu     223250 E=     -392.9937353096 steps=  760 RMS= 0.83769E-03 Markov E=    -414.9321476     t=   885339.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
Steps are now:  STEP=   34.7287 Temperature is now:    1.5000
Qu     223251 E=     -406.7102468872 steps=  700 RMS= 0.98269E-03 Markov E=    -414.9321476     t=   885342.2
Qu     223252 E=     -406.2374108410 steps=  434 RMS= 0.79687E-03 Markov E=    -414.9321476     t=   885343.6
Qu     223253 E=     -403.9869808404 steps=  464 RMS= 0.99012E-03 Markov E=    -414.9321476     t=   885345.0
Qu     223254 E=     -409.3769163486 steps=  344 RMS= 0.97799E-03 Markov E=    -414.9321476     t=   885346.0
Qu     223255 E=     -391.8896896118 steps=  548 RMS= 0.99889E-03 Markov E=    -414.9321476     t=   885348.0
Qu     223256 E=     -414.0130716928 steps=  425 RMS= 0.88702E-03 Markov E=    -414.9321476     t=   885349.3
Qu     223257 E=     -408.0266202354 steps=  374 RMS= 0.93324E-03 Markov E=    -414.9321476     t=   885350.4
Qu     223258 E=     -394.0296455650 steps=  753 RMS= 0.99406E-03 Markov E=    -414.9321476     t=   885353.4
Qu     223259 E=     -379.9781211189 steps=  471 RMS= 0.94970E-03 Markov E=    -414.9321476     t=   885355.0
Qu     223260 E=     -396.5411745683 steps=  651 RMS= 0.96025E-03 Markov E=    -414.9321476     t=   885357.4
Qu     223261 E=     -403.5952665324 steps=  765 RMS= 0.99160E-03 Markov E=    -414.9321476     t=   885360.6
Qu     223262 E=     -406.7038331033 steps=  790 RMS= 0.91391E-03 Markov E=    -414.9321476     t=   885363.8
Qu     223263 E=     -392.6490469978 steps=  464 RMS= 0.90527E-03 Markov E=    -414.9321476     t=   885365.4
Qu     223264 E=     -403.0558386146 steps=  660 RMS= 0.89053E-03 Markov E=    -414.9321476     t=   885367.9
Qu     223265 E=     3269.1626489145 steps=  838 RMS= 0.60701E-03 Markov E=    -414.9321476     t=   885371.4
Qu     223266 E=     -393.4958160732 steps=  815 RMS= 0.77526E-03 Markov E=    -414.9321476     t=   885374.7
Qu     223267 E=     -414.9321344121 steps=  336 RMS= 0.99145E-03 Markov E=    -414.9321476     t=   885375.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223268  did not converge
Qu     223268 E=   419893.7594811174 steps= 8233 RMS= 0.50692E-02 Markov E=    -414.9321344     t=   885420.1
Qu     223269 E=     -415.3343952681 steps=  414 RMS= 0.96314E-03 Markov E=    -414.9321344     t=   885421.3
Qu     223270 E=     -414.8141857859 steps=  421 RMS= 0.96674E-03 Markov E=    -415.3343953     t=   885422.6
Qu     223271 E=     -395.1157643010 steps=  449 RMS= 0.99846E-03 Markov E=    -414.8141858     t=   885424.1
Qu     223272 E=     -415.3161835822 steps=  468 RMS= 0.95850E-03 Markov E=    -414.8141858     t=   885425.7
Qu     223273 E=     -416.0369243052 steps=  365 RMS= 0.95094E-03 Markov E=    -415.3161836     t=   885426.8
Qu     223274 E=     -408.0807681128 steps=  478 RMS= 0.85301E-03 Markov E=    -416.0369243     t=   885428.4
Qu     223275 E=     -415.0150782726 steps=  462 RMS= 0.87500E-03 Markov E=    -416.0369243     t=   885429.9
Qu     223276 E=     -394.9589757837 steps=  786 RMS= 0.69359E-03 Markov E=    -416.0369243     t=   885433.2
Qu     223277 E=     -414.5405927553 steps=  336 RMS= 0.94799E-03 Markov E=    -416.0369243     t=   885434.1
Qu     223278 E=     -414.0596998075 steps=  353 RMS= 0.71161E-03 Markov E=    -416.0369243     t=   885435.1
Qu     223279 E=     -413.9994780287 steps=  515 RMS= 0.94236E-03 Markov E=    -416.0369243     t=   885436.9
Qu     223280 E=     -416.0369406189 steps=  352 RMS= 0.90799E-03 Markov E=    -416.0369243     t=   885438.0
Qu     223281 E=     2966.0703201384 steps=  911 RMS= 0.64792E-03 Markov E=    -416.0369406     t=   885441.9
WARNING - Quench  223282  did not converge
Qu     223282 E=  1261676.3018023460 steps=10000 RMS= 0.49312     Markov E=    -416.0369406     t=   885497.9
Qu     223283 E=     -396.7442444611 steps=  623 RMS= 0.92280E-03 Markov E=    -416.0369406     t=   885500.3
Qu     223284 E=     -416.4459733731 steps=  436 RMS= 0.83913E-03 Markov E=    -416.0369406     t=   885501.7
Qu     223285 E=     -418.7630778439 steps=  505 RMS= 0.93405E-03 Markov E=    -416.4459734     t=   885503.4
Qu     223286 E=     -415.8544898217 steps=  440 RMS= 0.92219E-03 Markov E=    -418.7630778     t=   885504.8
Qu     223287 E=     -416.1342664142 steps=  453 RMS= 0.91957E-03 Markov E=    -418.7630778     t=   885506.3
Qu     223288 E=     -412.9462280198 steps=  522 RMS= 0.97745E-03 Markov E=    -418.7630778     t=   885508.1
Qu     223289 E=     -417.4923875411 steps=  335 RMS= 0.91741E-03 Markov E=    -418.7630778     t=   885509.2
Qu     223290 E=     -407.5449837176 steps=  549 RMS= 0.95328E-03 Markov E=    -418.7630778     t=   885511.2
Qu     223291 E=     -416.9519347010 steps=  316 RMS= 0.84655E-03 Markov E=    -418.7630778     t=   885512.0
Qu     223292 E=     -419.6614223067 steps=  332 RMS= 0.92438E-03 Markov E=    -418.7630778     t=   885513.0
Qu     223293 E=     -387.5549318955 steps=  885 RMS= 0.49004E-03 Markov E=    -419.6614223     t=   885516.8
Qu     223294 E=     -419.6614210581 steps=  381 RMS= 0.91396E-03 Markov E=    -419.6614223     t=   885517.9
Qu     223295 E=     -412.9542715030 steps=  468 RMS= 0.98298E-03 Markov E=    -419.6614211     t=   885519.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223296  did not converge
Qu     223296 E=   555752.4162343548 steps= 4904 RMS= 0.21820E-01 Markov E=    -419.6614211     t=   885546.1
Qu     223297 E=     -415.6706939287 steps=  356 RMS= 0.80270E-03 Markov E=    -419.6614211     t=   885547.1
Qu     223298 E=     -397.0025122064 steps=  370 RMS= 0.99172E-03 Markov E=    -419.6614211     t=   885548.2
Qu     223299 E=     -409.6108121369 steps=  419 RMS= 0.72942E-03 Markov E=    -419.6614211     t=   885549.5
Qu     223300 E=     -386.5469763411 steps=  814 RMS= 0.99419E-03 Markov E=    -419.6614211     t=   885552.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  0.9524
Steps are now:  STEP=   33.0750 Temperature is now:    1.5000
Qu     223301 E=     -404.7962543340 steps=  781 RMS= 0.96560E-03 Markov E=    -419.6614211     t=   885556.1
Qu     223302 E=     -390.2863380616 steps=  493 RMS= 0.97781E-03 Markov E=    -419.6614211     t=   885557.9
Qu     223303 E=     -391.2560114471 steps=  824 RMS= 0.68086E-03 Markov E=    -419.6614211     t=   885561.3
Qu     223304 E=     -416.5870082586 steps=  335 RMS= 0.97592E-03 Markov E=    -419.6614211     t=   885562.2
Qu     223305 E=     -414.8510902076 steps=  365 RMS= 0.95131E-03 Markov E=    -419.6614211     t=   885563.3
Qu     223306 E=     -419.6614251200 steps=  320 RMS= 0.96467E-03 Markov E=    -419.6614211     t=   885564.2
Qu     223307 E=     -391.8419007340 steps=  997 RMS= 0.99538E-03 Markov E=    -419.6614251     t=   885568.6
Qu     223308 E=     -417.1874626796 steps=  358 RMS= 0.90358E-03 Markov E=    -419.6614251     t=   885569.6
Qu     223309 E=     -395.8012414171 steps=  422 RMS= 0.97695E-03 Markov E=    -419.6614251     t=   885570.9
Qu     223310 E=     -419.6614314934 steps=  441 RMS= 0.96149E-03 Markov E=    -419.6614251     t=   885572.3
Qu     223311 E=     -419.6614100606 steps=  328 RMS= 0.85255E-03 Markov E=    -419.6614315     t=   885573.2
Qu     223312 E=     -420.4668117802 steps=  361 RMS= 0.97631E-03 Markov E=    -419.6614101     t=   885574.2
Qu     223313 E=     -395.2598947712 steps=  941 RMS= 0.59961E-03 Markov E=    -420.4668118     t=   885578.3
Qu     223314 E=     -420.4668170469 steps=  340 RMS= 0.88914E-03 Markov E=    -420.4668118     t=   885579.3
Qu     223315 E=     -380.9396689032 steps=  432 RMS= 0.86576E-03 Markov E=    -420.4668170     t=   885580.6
Qu     223316 E=     -414.6141046493 steps=  563 RMS= 0.99331E-03 Markov E=    -420.4668170     t=   885582.7
Qu     223317 E=     -410.8758068155 steps=  324 RMS= 0.99186E-03 Markov E=    -420.4668170     t=   885583.6
Qu     223318 E=     -415.2761923823 steps=  721 RMS= 0.99820E-03 Markov E=    -420.4668170     t=   885586.6
Qu     223319 E=     -375.0001507972 steps=  580 RMS= 0.93763E-03 Markov E=    -420.4668170     t=   885588.7
Qu     223320 E=     -419.6614316026 steps=  368 RMS= 0.88312E-03 Markov E=    -420.4668170     t=   885589.8
Qu     223321 E=     -398.5283947074 steps=  680 RMS= 0.91299E-03 Markov E=    -419.6614316     t=   885592.4
Qu     223322 E=     -386.3709591853 steps=  619 RMS= 0.73785E-03 Markov E=    -419.6614316     t=   885594.8
Qu     223323 E=     -413.1214054775 steps=  424 RMS= 0.92776E-03 Markov E=    -419.6614316     t=   885596.2
Qu     223324 E=     -419.6614136218 steps=  303 RMS= 0.89502E-03 Markov E=    -419.6614316     t=   885597.0
Qu     223325 E=     -418.9774966177 steps=  301 RMS= 0.79175E-03 Markov E=    -419.6614136     t=   885597.8
Qu     223326 E=     -416.5278879751 steps=  359 RMS= 0.91934E-03 Markov E=    -419.6614136     t=   885598.9
Qu     223327 E=     -421.7703165810 steps=  404 RMS= 0.95592E-03 Markov E=    -419.6614136     t=   885600.1
Qu     223328 E=     -416.7227963578 steps=  348 RMS= 0.92371E-03 Markov E=    -421.7703166     t=   885601.1
Qu     223329 E=     -393.9255341046 steps=  594 RMS= 0.94915E-03 Markov E=    -421.7703166     t=   885603.3
Qu     223330 E=     -404.0185475792 steps=  491 RMS= 0.99077E-03 Markov E=    -421.7703166     t=   885605.0
Qu     223331 E=     -395.9820288315 steps=  816 RMS= 0.84591E-03 Markov E=    -421.7703166     t=   885608.3
Qu     223332 E=     -405.4727438313 steps=  522 RMS= 0.95553E-03 Markov E=    -421.7703166     t=   885610.1
Qu     223333 E=     -411.2900782350 steps=  497 RMS= 0.91491E-03 Markov E=    -421.7703166     t=   885611.8
Qu     223334 E=     -419.0726036248 steps=  401 RMS= 0.94757E-03 Markov E=    -421.7703166     t=   885613.0
Qu     223335 E=     -407.5097686900 steps=  763 RMS= 0.99514E-03 Markov E=    -421.7703166     t=   885616.1
Qu     223336 E=     -419.0726081695 steps=  316 RMS= 0.82403E-03 Markov E=    -421.7703166     t=   885617.0
Qu     223337 E=     -419.0726013553 steps=  412 RMS= 0.85724E-03 Markov E=    -419.0726082     t=   885618.3
Qu     223338 E=     -416.0612248623 steps=  347 RMS= 0.96288E-03 Markov E=    -419.0726014     t=   885619.2
Qu     223339 E=     -425.1901742192 steps=  660 RMS= 0.83608E-03 Markov E=    -419.0726014     t=   885621.9
Qu     223340 E=     -407.3323557310 steps=  770 RMS= 0.83468E-03 Markov E=    -425.1901742     t=   885625.0
Qu     223341 E=     -423.3403449618 steps=  363 RMS= 0.89669E-03 Markov E=    -425.1901742     t=   885626.1
Qu     223342 E=     -395.7116203763 steps=  518 RMS= 0.93990E-03 Markov E=    -425.1901742     t=   885627.9
Qu     223343 E=     -402.3466768563 steps=  651 RMS= 0.66029E-03 Markov E=    -425.1901742     t=   885630.4
Qu     223344 E=     -418.7996294262 steps=  324 RMS= 0.97645E-03 Markov E=    -425.1901742     t=   885631.3
Qu     223345 E=     -418.1175848120 steps=  674 RMS= 0.94663E-03 Markov E=    -425.1901742     t=   885633.9
Qu     223346 E=     -420.0105738976 steps=  346 RMS= 0.87665E-03 Markov E=    -425.1901742     t=   885634.9
Qu     223347 E=     -408.4409964430 steps=  388 RMS= 0.84953E-03 Markov E=    -425.1901742     t=   885636.1
Qu     223348 E=     -415.3114441650 steps=  809 RMS= 0.81826E-03 Markov E=    -425.1901742     t=   885639.5
Qu     223349 E=     -406.4578666626 steps=  627 RMS= 0.84791E-03 Markov E=    -425.1901742     t=   885642.0
Qu     223350 E=     -400.3963981941 steps=  847 RMS= 0.99978E-03 Markov E=    -425.1901742     t=   885645.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   31.5000 Temperature is now:    1.5000
Qu     223351 E=     -419.3718922685 steps=  327 RMS= 0.91331E-03 Markov E=    -425.1901742     t=   885646.4
Qu     223352 E=     -416.5100720204 steps=  327 RMS= 0.95621E-03 Markov E=    -425.1901742     t=   885647.3
Qu     223353 E=     -419.3718935451 steps=  331 RMS= 0.97652E-03 Markov E=    -425.1901742     t=   885648.3
Qu     223354 E=     -413.3632267661 steps=  633 RMS= 0.86262E-03 Markov E=    -425.1901742     t=   885650.7
Qu     223355 E=     -408.2736491253 steps=  557 RMS= 0.94360E-03 Markov E=    -425.1901742     t=   885652.7
Qu     223356 E=     -425.1901694203 steps=  312 RMS= 0.97666E-03 Markov E=    -425.1901742     t=   885653.6
Qu     223357 E=     -410.3985820369 steps=  660 RMS= 0.92936E-03 Markov E=    -425.1901694     t=   885656.1
Qu     223358 E=     -384.7107440593 steps=  794 RMS= 0.95127E-03 Markov E=    -425.1901694     t=   885659.3
Qu     223359 E=     -416.4802883345 steps=  315 RMS= 0.90320E-03 Markov E=    -425.1901694     t=   885660.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223360  did not converge
Qu     223360 E=   148343.5134310807 steps= 4627 RMS= 0.23802E-02 Markov E=    -425.1901694     t=   885684.3
Qu     223361 E=     -402.3402259809 steps=  518 RMS= 0.95540E-03 Markov E=    -425.1901694     t=   885686.1
Qu     223362 E=     -411.4858146011 steps=  340 RMS= 0.94593E-03 Markov E=    -425.1901694     t=   885687.1
Qu     223363 E=     -413.3757626317 steps=  818 RMS= 0.89164E-03 Markov E=    -425.1901694     t=   885690.5
Qu     223364 E=     -425.1901687066 steps=  296 RMS= 0.68866E-03 Markov E=    -425.1901694     t=   885691.3
Qu     223365 E=     -404.8053267478 steps=  514 RMS= 0.98726E-03 Markov E=    -425.1901687     t=   885693.0
Qu     223366 E=     -390.4137339137 steps=  592 RMS= 0.90256E-03 Markov E=    -425.1901687     t=   885695.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223367  did not converge
Qu     223367 E=   557927.7746424639 steps= 5625 RMS= 0.14303E-01 Markov E=    -425.1901687     t=   885720.2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
WARNING, resetting YY to one in mylbfgs
WARNING, resetting YS to one in mylbfgs
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223368  did not converge
Qu     223368 E=   432003.9214029338 steps= 3842 RMS= 0.34916E-01 Markov E=    -425.1901687     t=   885737.5
Qu     223369 E=     -425.1901683910 steps=  273 RMS= 0.93303E-03 Markov E=    -425.1901687     t=   885738.2
Qu     223370 E=     -414.5851121717 steps=  393 RMS= 0.94491E-03 Markov E=    -425.1901684     t=   885739.3
Qu     223371 E=     -411.0765553244 steps=  465 RMS= 0.96972E-03 Markov E=    -425.1901684     t=   885740.7
Qu     223372 E=     -412.6432324618 steps=  703 RMS= 0.71456E-03 Markov E=    -425.1901684     t=   885743.1
Qu     223373 E=     -375.5348124571 steps=  724 RMS= 0.95021E-03 Markov E=    -425.1901684     t=   885745.5
Qu     223374 E=     -416.5818601631 steps=  358 RMS= 0.99960E-03 Markov E=    -425.1901684     t=   885746.4
Qu     223375 E=     -417.7531281346 steps=  356 RMS= 0.75096E-03 Markov E=    -425.1901684     t=   885747.4
Qu     223376 E=     -417.1568332632 steps=  407 RMS= 0.93960E-03 Markov E=    -425.1901684     t=   885748.5
Qu     223377 E=     -416.3962656267 steps=  740 RMS= 0.68531E-03 Markov E=    -425.1901684     t=   885751.0
Qu     223378 E=     -403.1601109829 steps=  517 RMS= 0.96853E-03 Markov E=    -425.1901684     t=   885752.6
Qu     223379 E=     -415.6294047254 steps=  299 RMS= 0.93344E-03 Markov E=    -425.1901684     t=   885753.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223380  did not converge
Qu     223380 E=   555759.2387648734 steps= 4522 RMS= 0.78238E-02 Markov E=    -425.1901684     t=   885773.5
Qu     223381 E=     -425.1901765493 steps=  309 RMS= 0.72755E-03 Markov E=    -425.1901684     t=   885774.3
Qu     223382 E=     -418.3168318379 steps=  433 RMS= 0.89036E-03 Markov E=    -425.1901765     t=   885775.5
Qu     223383 E=     -416.1347492688 steps=  416 RMS= 0.90532E-03 Markov E=    -425.1901765     t=   885776.7
Qu     223384 E=     -395.5700221697 steps=  783 RMS= 0.84421E-03 Markov E=    -425.1901765     t=   885779.4
Qu     223385 E=     -425.1901602174 steps=  295 RMS= 0.98758E-03 Markov E=    -425.1901765     t=   885780.1
Qu     223386 E=     -398.9860565651 steps=  493 RMS= 0.99603E-03 Markov E=    -425.1901602     t=   885781.6
Qu     223387 E=     -418.7996249907 steps=  305 RMS= 0.93031E-03 Markov E=    -425.1901602     t=   885782.4
Qu     223388 E=     -404.0158038469 steps=  525 RMS= 0.67283E-03 Markov E=    -425.1901602     t=   885783.9
Qu     223389 E=     -420.4233505054 steps=  413 RMS= 0.82691E-03 Markov E=    -425.1901602     t=   885785.1
Qu     223390 E=     -412.5817709764 steps=  352 RMS= 0.87626E-03 Markov E=    -425.1901602     t=   885786.0
Qu     223391 E=     -418.7906662522 steps=  306 RMS= 0.93638E-03 Markov E=    -425.1901602     t=   885786.8
Qu     223392 E=     -414.3701924520 steps=  353 RMS= 0.76755E-03 Markov E=    -425.1901602     t=   885787.7
Qu     223393 E=     -418.3168247074 steps=  386 RMS= 0.71451E-03 Markov E=    -425.1901602     t=   885788.8
Qu     223394 E=     -414.7431935897 steps=  420 RMS= 0.83997E-03 Markov E=    -425.1901602     t=   885789.9
Qu     223395 E=     -416.4802926784 steps=  500 RMS= 0.93481E-03 Markov E=    -425.1901602     t=   885791.5
Qu     223396 E=     -419.3718830296 steps=  351 RMS= 0.91558E-03 Markov E=    -425.1901602     t=   885792.4
Qu     223397 E=     -419.6013817604 steps=  388 RMS= 0.94773E-03 Markov E=    -425.1901602     t=   885793.4
Qu     223398 E=     -395.3036811751 steps=  615 RMS= 0.87830E-03 Markov E=    -425.1901602     t=   885795.4
Qu     223399 E=     -417.1568439064 steps=  436 RMS= 0.92958E-03 Markov E=    -425.1901602     t=   885796.7
Qu     223400 E=     -412.5817470566 steps=  301 RMS= 0.98498E-03 Markov E=    -425.1901602     t=   885797.4
Acceptance ratio for previous     50 steps=  0.1000  FAC=  0.9524
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     223401 E=     -394.6179692223 steps=  500 RMS= 0.89704E-03 Markov E=    -425.1901602     t=   885799.0
Qu     223402 E=     -425.1901647869 steps=  324 RMS= 0.91260E-03 Markov E=    -425.1901602     t=   885799.8
Qu     223403 E=     -414.7018186052 steps=  383 RMS= 0.85809E-03 Markov E=    -425.1901648     t=   885800.8
Qu     223404 E=     -420.0105919639 steps=  365 RMS= 0.83452E-03 Markov E=    -425.1901648     t=   885801.8
Qu     223405 E=     -425.1902927764 steps=  628 RMS= 0.89424E-03 Markov E=    -425.1901648     t=   885803.9
Qu     223406 E=     -408.0978885094 steps=  875 RMS= 0.87683E-03 Markov E=    -425.1902928     t=   885807.0
Qu     223407 E=     -416.1347500147 steps=  332 RMS= 0.98018E-03 Markov E=    -425.1902928     t=   885807.9
Qu     223408 E=     -405.9319228024 steps=  492 RMS= 0.95092E-03 Markov E=    -425.1902928     t=   885809.4
Qu     223409 E=     -418.7996359474 steps=  346 RMS= 0.99844E-03 Markov E=    -425.1902928     t=   885810.3
Qu     223410 E=     -408.8601882054 steps=  419 RMS= 0.81252E-03 Markov E=    -425.1902928     t=   885811.4
Qu     223411 E=     -413.1629685203 steps=  399 RMS= 0.89726E-03 Markov E=    -425.1902928     t=   885812.5
Qu     223412 E=     -412.5565080160 steps=  403 RMS= 0.88562E-03 Markov E=    -425.1902928     t=   885813.6
Qu     223413 E=     -419.6013626690 steps=  350 RMS= 0.99209E-03 Markov E=    -425.1902928     t=   885814.6
Qu     223414 E=     -416.1347621776 steps=  406 RMS= 0.93605E-03 Markov E=    -425.1902928     t=   885815.7
Qu     223415 E=     -404.4722427909 steps=  397 RMS= 0.89618E-03 Markov E=    -425.1902928     t=   885816.8
Qu     223416 E=     -418.7996373253 steps=  343 RMS= 0.93372E-03 Markov E=    -425.1902928     t=   885817.7
Qu     223417 E=     -418.7996283473 steps=  333 RMS= 0.78184E-03 Markov E=    -425.1902928     t=   885818.5
Qu     223418 E=     -412.6432250107 steps=  619 RMS= 0.86903E-03 Markov E=    -425.1902928     t=   885820.6
Qu     223419 E=     -414.9982849432 steps=  593 RMS= 0.89414E-03 Markov E=    -425.1902928     t=   885822.5
Qu     223420 E=     -425.1901564788 steps=  278 RMS= 0.91698E-03 Markov E=    -425.1902928     t=   885823.2
Qu     223421 E=     -395.3947196806 steps=  673 RMS= 0.99561E-03 Markov E=    -425.1901565     t=   885825.5
Qu     223422 E=     -425.1901427771 steps=  259 RMS= 0.81465E-03 Markov E=    -425.1901565     t=   885826.1
Qu     223423 E=     -412.0477260034 steps=  660 RMS= 0.95766E-03 Markov E=    -425.1901428     t=   885828.3
Qu     223424 E=     -420.0105836108 steps=  374 RMS= 0.79063E-03 Markov E=    -425.1901428     t=   885829.3
Qu     223425 E=     -425.1901821192 steps=  350 RMS= 0.69942E-03 Markov E=    -425.1901428     t=   885830.2
Qu     223426 E=     -412.6906673555 steps=  351 RMS= 0.99139E-03 Markov E=    -425.1901821     t=   885831.1
Qu     223427 E=     -414.9982800707 steps=  545 RMS= 0.92575E-03 Markov E=    -425.1901821     t=   885832.8
Qu     223428 E=     -416.1347586633 steps=  323 RMS= 0.87556E-03 Markov E=    -425.1901821     t=   885833.7
Qu     223429 E=     -425.1901799855 steps=  599 RMS= 0.90900E-03 Markov E=    -425.1901821     t=   885835.6
Qu     223430 E=     -407.3323510647 steps=  626 RMS= 0.89701E-03 Markov E=    -425.1901800     t=   885837.7
Qu     223431 E=     -410.2588473223 steps=  661 RMS= 0.90878E-03 Markov E=    -425.1901800     t=   885839.9
Qu     223432 E=     -416.1347569620 steps=  332 RMS= 0.91373E-03 Markov E=    -425.1901800     t=   885840.7
Qu     223433 E=     -418.7996373944 steps=  330 RMS= 0.84359E-03 Markov E=    -425.1901800     t=   885841.6
Qu     223434 E=     -416.0450047565 steps=  423 RMS= 0.99685E-03 Markov E=    -425.1901800     t=   885842.8
Qu     223435 E=     -424.7520723028 steps=  314 RMS= 0.93858E-03 Markov E=    -425.1901800     t=   885843.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223436  did not converge
Qu     223436 E=   556536.3552077255 steps=  210 RMS=  103.26     Markov E=    -424.7520723     t=   885845.3
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     223437 E=     -425.1901432971 steps=  331 RMS= 0.94074E-03 Markov E=    -424.7520723     t=   885846.2
Qu     223438 E=     -425.1901807029 steps=  346 RMS= 0.82487E-03 Markov E=    -425.1901433     t=   885847.1
Qu     223439 E=     -418.7996314452 steps=  374 RMS= 0.97840E-03 Markov E=    -425.1901807     t=   885848.1
Qu     223440 E=     -418.7996104472 steps=  337 RMS= 0.75419E-03 Markov E=    -425.1901807     t=   885848.9
Qu     223441 E=     -419.3718723531 steps=  340 RMS= 0.79169E-03 Markov E=    -425.1901807     t=   885849.8
Qu     223442 E=     -415.2823703558 steps=  315 RMS= 0.81724E-03 Markov E=    -425.1901807     t=   885850.6
Qu     223443 E=     -418.7996205865 steps=  373 RMS= 0.95905E-03 Markov E=    -425.1901807     t=   885851.6
Qu     223444 E=     -396.8874841616 steps=  837 RMS= 0.95157E-03 Markov E=    -425.1901807     t=   885854.6
Qu     223445 E=     -425.1901658957 steps=  408 RMS= 0.83163E-03 Markov E=    -425.1901807     t=   885855.8
Qu     223446 E=     -416.8553514107 steps=  527 RMS= 0.94202E-03 Markov E=    -425.1901659     t=   885857.4
Qu     223447 E=     -412.6432159876 steps=  729 RMS= 0.90221E-03 Markov E=    -425.1901659     t=   885859.9
Qu     223448 E=     -411.7791173318 steps=  442 RMS= 0.77753E-03 Markov E=    -425.1901659     t=   885861.2
Qu     223449 E=     -425.1901737420 steps=  447 RMS= 0.82594E-03 Markov E=    -425.1901659     t=   885862.5
Qu     223450 E=     -408.8361691619 steps=  551 RMS= 0.87024E-03 Markov E=    -425.1901737     t=   885864.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     223451 E=     -416.2054854884 steps=  398 RMS= 0.98892E-03 Markov E=    -425.1901737     t=   885865.4
Qu     223452 E=     -418.3168236048 steps=  401 RMS= 0.93252E-03 Markov E=    -425.1901737     t=   885866.5
Qu     223453 E=     -417.3723629647 steps=  406 RMS= 0.99844E-03 Markov E=    -425.1901737     t=   885867.6
Qu     223454 E=     -419.3718703683 steps=  326 RMS= 0.95045E-03 Markov E=    -425.1901737     t=   885868.4
Qu     223455 E=     -419.3718910642 steps=  529 RMS= 0.88140E-03 Markov E=    -425.1901737     t=   885870.1
Qu     223456 E=     -415.9558945931 steps=  348 RMS= 0.92271E-03 Markov E=    -425.1901737     t=   885871.0
Qu     223457 E=     -418.7996328266 steps=  545 RMS= 0.99655E-03 Markov E=    -425.1901737     t=   885872.7
Qu     223458 E=     -418.7996022307 steps=  426 RMS= 0.96236E-03 Markov E=    -425.1901737     t=   885873.9
Qu     223459 E=     -407.3323485160 steps=  884 RMS= 0.60285E-03 Markov E=    -425.1901737     t=   885877.0
Qu     223460 E=     -423.3403250092 steps=  324 RMS= 0.97031E-03 Markov E=    -425.1901737     t=   885877.9
Qu     223461 E=     -415.7953030860 steps=  595 RMS= 0.97902E-03 Markov E=    -425.1901737     t=   885879.8
Qu     223462 E=     -394.7995045286 steps=  896 RMS= 0.79626E-03 Markov E=    -425.1901737     t=   885883.1
Qu     223463 E=     -416.4802865064 steps=  312 RMS= 0.79091E-03 Markov E=    -425.1901737     t=   885883.8
Qu     223464 E=     -425.1901602080 steps=  310 RMS= 0.97284E-03 Markov E=    -425.1901737     t=   885884.6
Qu     223465 E=     -405.4983525936 steps=  485 RMS= 0.89575E-03 Markov E=    -425.1901602     t=   885886.0
Qu     223466 E=     -418.1044410177 steps=  392 RMS= 0.88268E-03 Markov E=    -425.1901602     t=   885887.1
Qu     223467 E=     -405.7173062967 steps=  743 RMS= 0.76601E-03 Markov E=    -425.1901602     t=   885889.6
Qu     223468 E=     -425.1901691359 steps=  276 RMS= 0.78373E-03 Markov E=    -425.1901602     t=   885890.3
Qu     223469 E=     -414.0635206081 steps=  472 RMS= 0.82179E-03 Markov E=    -425.1901691     t=   885891.7
Qu     223470 E=     -416.2731983078 steps=  414 RMS= 0.82361E-03 Markov E=    -425.1901691     t=   885892.9
Qu     223471 E=     -405.7530609266 steps=  627 RMS= 0.98982E-03 Markov E=    -425.1901691     t=   885894.9
Qu     223472 E=     -418.7996096137 steps=  295 RMS= 0.87583E-03 Markov E=    -425.1901691     t=   885895.6
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223473  did not converge
Qu     223473 E=   556258.2774035481 steps=  196 RMS=  57.185     Markov E=    -425.1901691     t=   885897.1
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
LYS  12 in SEG  1 has failed the amide bond check with angle****** IICD=   119
 AMIDE BOND CHECK FAILED - discarding structure
Qu     223474 E=     -412.1068294033 steps=  552 RMS= 0.98635E-03 Markov E=    -425.1901691     t=   885898.8
Qu     223475 E=     -425.1901732116 steps=  340 RMS= 0.91591E-03 Markov E=    -425.1901691     t=   885899.7
Qu     223476 E=     -416.1347290210 steps=  322 RMS= 0.99995E-03 Markov E=    -425.1901732     t=   885900.6
Qu     223477 E=     -415.9703132531 steps=  411 RMS= 0.87503E-03 Markov E=    -425.1901732     t=   885901.7
Qu     223478 E=     -416.3936617458 steps=  507 RMS= 0.99154E-03 Markov E=    -425.1901732     t=   885903.3
Qu     223479 E=     -425.1901742202 steps=  333 RMS= 0.82952E-03 Markov E=    -425.1901732     t=   885904.1
Qu     223480 E=     -419.3718671364 steps=  317 RMS= 0.92098E-03 Markov E=    -425.1901742     t=   885905.0
Qu     223481 E=     -420.0105775018 steps=  415 RMS= 0.90058E-03 Markov E=    -425.1901742     t=   885906.1
Qu     223482 E=     -418.1044351202 steps=  359 RMS= 0.91093E-03 Markov E=    -425.1901742     t=   885907.1
Qu     223483 E=     -418.7996364081 steps=  417 RMS= 0.96744E-03 Markov E=    -425.1901742     t=   885908.3
Qu     223484 E=     -403.8401673554 steps=  884 RMS= 0.95675E-03 Markov E=    -425.1901742     t=   885911.4
Qu     223485 E=     -412.6906533814 steps=  341 RMS= 0.83814E-03 Markov E=    -425.1901742     t=   885912.3
Qu     223486 E=     -417.3170176269 steps=  423 RMS= 0.88507E-03 Markov E=    -425.1901742     t=   885913.5
Qu     223487 E=     -423.5434450701 steps=  300 RMS= 0.95274E-03 Markov E=    -425.1901742     t=   885914.3
Qu     223488 E=     -414.3702107943 steps=  365 RMS= 0.97952E-03 Markov E=    -423.5434451     t=   885915.2
Qu     223489 E=     -414.5851066258 steps=  433 RMS= 0.77094E-03 Markov E=    -423.5434451     t=   885916.5
Qu     223490 E=     -413.3634851735 steps=  598 RMS= 0.99279E-03 Markov E=    -423.5434451     t=   885918.4
Qu     223491 E=     -425.1901576126 steps=  358 RMS= 0.76582E-03 Markov E=    -423.5434451     t=   885919.4
Qu     223492 E=     -406.3300407844 steps=  517 RMS= 0.87072E-03 Markov E=    -425.1901576     t=   885921.0
Qu     223493 E=     -420.7416870681 steps=  313 RMS= 0.99718E-03 Markov E=    -425.1901576     t=   885921.8
Qu     223494 E=     -418.3678024160 steps=  365 RMS= 0.92305E-03 Markov E=    -425.1901576     t=   885922.7
Qu     223495 E=     -425.1901611630 steps=  351 RMS= 0.89558E-03 Markov E=    -425.1901576     t=   885923.7
Qu     223496 E=     -414.9982940121 steps=  551 RMS= 0.96367E-03 Markov E=    -425.1901612     t=   885925.4
Qu     223497 E=     -398.2995520000 steps=  738 RMS= 0.97953E-03 Markov E=    -425.1901612     t=   885927.9
WARNING - Quench  223498  did not converge
Qu     223498 E=  1004170.2197450880 steps=10000 RMS= 0.40836     Markov E=    -425.1901612     t=   885972.9
Qu     223499 E=     -423.3403271730 steps=  327 RMS= 0.97146E-03 Markov E=    -425.1901612     t=   885973.8
Qu     223500 E=     -417.5839660599 steps=  362 RMS= 0.96755E-03 Markov E=    -425.1901612     t=   885974.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     223501 E=     -419.3718929689 steps=  390 RMS= 0.71840E-03 Markov E=    -425.1901612     t=   885975.8
Qu     223502 E=     -418.6259620368 steps=  341 RMS= 0.94364E-03 Markov E=    -425.1901612     t=   885976.7
Qu     223503 E=     -425.1901743003 steps=  274 RMS= 0.90855E-03 Markov E=    -425.1901612     t=   885977.4
Qu     223504 E=     -425.1901709152 steps=  297 RMS= 0.90655E-03 Markov E=    -425.1901743     t=   885978.1
Qu     223505 E=     -425.1901705713 steps=  313 RMS= 0.91096E-03 Markov E=    -425.1901709     t=   885978.9
Qu     223506 E=     -414.9876652461 steps=  359 RMS= 0.97074E-03 Markov E=    -425.1901706     t=   885979.9
Qu     223507 E=     -416.2663595223 steps=  689 RMS= 0.86374E-03 Markov E=    -425.1901706     t=   885982.3
Qu     223508 E=     -425.1902914857 steps=  532 RMS= 0.89809E-03 Markov E=    -425.1901706     t=   885983.9
Qu     223509 E=     -412.4047797986 steps=  584 RMS= 0.95928E-03 Markov E=    -425.1902915     t=   885985.8
Qu     223510 E=     -417.7530912240 steps=  385 RMS= 0.95075E-03 Markov E=    -425.1902915     t=   885986.8
Qu     223511 E=     -425.1901673532 steps=  371 RMS= 0.90434E-03 Markov E=    -425.1902915     t=   885987.8
Qu     223512 E=     -410.6135511137 steps=  541 RMS= 0.96097E-03 Markov E=    -425.1901674     t=   885989.5
Qu     223513 E=     -416.4802938408 steps=  446 RMS= 0.84525E-03 Markov E=    -425.1901674     t=   885990.8
Qu     223514 E=     -401.6438621587 steps=  456 RMS= 0.99650E-03 Markov E=    -425.1901674     t=   885992.2
Qu     223515 E=     -425.1901632101 steps=  341 RMS= 0.77160E-03 Markov E=    -425.1901674     t=   885993.1
Qu     223516 E=     -425.1901796337 steps=  425 RMS= 0.97106E-03 Markov E=    -425.1901632     t=   885994.3
Qu     223517 E=     -423.5434239972 steps=  355 RMS= 0.93226E-03 Markov E=    -425.1901796     t=   885995.2
Qu     223518 E=     -402.3291571559 steps=  635 RMS= 0.76048E-03 Markov E=    -425.1901796     t=   885997.3
Qu     223519 E=     -411.4858210349 steps=  576 RMS= 0.89750E-03 Markov E=    -425.1901796     t=   885999.2
Qu     223520 E=     -402.8423391085 steps=  806 RMS= 0.81180E-03 Markov E=    -425.1901796     t=   886002.1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223521  did not converge
Qu     223521 E=   556093.7709150877 steps=  160 RMS=  62.959     Markov E=    -425.1901796     t=   886002.8
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     223522 E=     -405.4942161283 steps=  488 RMS= 0.84078E-03 Markov E=    -425.1901796     t=   886004.3
Qu     223523 E=     -416.1347590862 steps=  410 RMS= 0.85094E-03 Markov E=    -425.1901796     t=   886005.5
Qu     223524 E=     -425.1900928345 steps=  386 RMS= 0.96455E-03 Markov E=    -425.1901796     t=   886006.5
Qu     223525 E=     -418.3168301056 steps=  635 RMS= 0.91910E-03 Markov E=    -425.1900928     t=   886008.7
Qu     223526 E=     -417.5839823717 steps=  513 RMS= 0.97904E-03 Markov E=    -425.1900928     t=   886010.2
Qu     223527 E=     -418.3168242111 steps=  513 RMS= 0.98723E-03 Markov E=    -425.1900928     t=   886011.8
Qu     223528 E=     -411.7791400839 steps=  456 RMS= 0.90574E-03 Markov E=    -425.1900928     t=   886013.1
Qu     223529 E=     -425.1901859044 steps=  521 RMS= 0.88145E-03 Markov E=    -425.1900928     t=   886014.8
Qu     223530 E=     -419.6013862811 steps=  397 RMS= 0.78420E-03 Markov E=    -425.1901859     t=   886015.9
Qu     223531 E=     -404.8881759759 steps=  365 RMS= 0.84550E-03 Markov E=    -425.1901859     t=   886016.8
Qu     223532 E=     -417.5839695581 steps=  383 RMS= 0.86568E-03 Markov E=    -425.1901859     t=   886017.9
Qu     223533 E=     -418.3609537271 steps=  291 RMS= 0.90067E-03 Markov E=    -425.1901859     t=   886018.6
Qu     223534 E=     -418.9547069574 steps=  380 RMS= 0.82695E-03 Markov E=    -425.1901859     t=   886019.6
Qu     223535 E=     -425.1901528922 steps=  393 RMS= 0.93702E-03 Markov E=    -425.1901859     t=   886020.7
Qu     223536 E=     -423.3403259875 steps=  309 RMS= 0.94458E-03 Markov E=    -425.1901529     t=   886021.5
Qu     223537 E=     -420.5584549555 steps=  314 RMS= 0.96674E-03 Markov E=    -423.3403260     t=   886022.3
Qu     223538 E=     -423.3403406019 steps=  291 RMS= 0.80334E-03 Markov E=    -423.3403260     t=   886023.0
Qu     223539 E=     -415.1910962324 steps=  465 RMS= 0.93863E-03 Markov E=    -423.3403406     t=   886024.3
Qu     223540 E=     -423.3403433882 steps=  315 RMS= 0.86280E-03 Markov E=    -423.3403406     t=   886025.1
Qu     223541 E=     -416.1223623890 steps=  449 RMS= 0.96823E-03 Markov E=    -423.3403434     t=   886026.4
Qu     223542 E=     -420.5584661861 steps=  397 RMS= 0.97584E-03 Markov E=    -423.3403434     t=   886027.5
Qu     223543 E=     -420.6977943858 steps=  369 RMS= 0.93345E-03 Markov E=    -420.5584662     t=   886028.5
Qu     223544 E=     -420.5584484571 steps=  337 RMS= 0.73639E-03 Markov E=    -420.6977944     t=   886029.4
Qu     223545 E=     -420.5584486917 steps=  335 RMS= 0.96270E-03 Markov E=    -420.5584485     t=   886030.3
Qu     223546 E=     -416.9133231385 steps=  352 RMS= 0.63648E-03 Markov E=    -420.5584487     t=   886031.2
Qu     223547 E=     -418.5635047910 steps=  343 RMS= 0.99845E-03 Markov E=    -420.5584487     t=   886032.1
Qu     223548 E=     -420.5584514255 steps=  282 RMS= 0.97313E-03 Markov E=    -420.5584487     t=   886032.8
Qu     223549 E=     -416.9034506139 steps=  383 RMS= 0.78799E-03 Markov E=    -420.5584514     t=   886033.8
Qu     223550 E=     -420.5584502577 steps=  287 RMS= 0.84436E-03 Markov E=    -420.5584514     t=   886034.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     223551 E=     -404.2403709648 steps=  692 RMS= 0.56306E-03 Markov E=    -420.5584503     t=   886036.8
Qu     223552 E=     -415.7928892728 steps=  559 RMS= 0.99400E-03 Markov E=    -420.5584503     t=   886038.6
Qu     223553 E=     -420.5584229928 steps=  292 RMS= 0.91896E-03 Markov E=    -420.5584503     t=   886039.3
Qu     223554 E=     -423.3403536485 steps=  457 RMS= 0.97950E-03 Markov E=    -420.5584230     t=   886040.6
Qu     223555 E=     -417.7198558165 steps=  363 RMS= 0.83761E-03 Markov E=    -423.3403536     t=   886041.6
Qu     223556 E=     -423.3403222239 steps=  264 RMS= 0.89920E-03 Markov E=    -423.3403536     t=   886042.2
Qu     223557 E=     -416.9133116623 steps=  346 RMS= 0.98579E-03 Markov E=    -423.3403222     t=   886043.1
Qu     223558 E=     -420.7081762774 steps=  342 RMS= 0.95287E-03 Markov E=    -423.3403222     t=   886044.0
Qu     223559 E=     -420.5584548087 steps=  308 RMS= 0.96134E-03 Markov E=    -423.3403222     t=   886044.8
Qu     223560 E=     -417.1416677033 steps=  380 RMS= 0.85489E-03 Markov E=    -423.3403222     t=   886045.8
Qu     223561 E=     -420.5584461169 steps=  320 RMS= 0.98565E-03 Markov E=    -423.3403222     t=   886046.6
Qu     223562 E=     -420.5584414035 steps=  300 RMS= 0.94757E-03 Markov E=    -423.3403222     t=   886047.3
Qu     223563 E=     -418.3492623981 steps=  361 RMS= 0.96286E-03 Markov E=    -423.3403222     t=   886048.3
Qu     223564 E=     -420.3328830833 steps=  355 RMS= 0.84864E-03 Markov E=    -423.3403222     t=   886049.2
Qu     223565 E=     -416.9133161589 steps=  279 RMS= 0.94075E-03 Markov E=    -423.3403222     t=   886049.9
Qu     223566 E=     -417.3416164367 steps=  376 RMS= 0.83819E-03 Markov E=    -423.3403222     t=   886050.9
Qu     223567 E=     -418.4904233021 steps=  415 RMS= 0.96536E-03 Markov E=    -423.3403222     t=   886052.1
Qu     223568 E=     -420.5584558909 steps=  332 RMS= 0.75414E-03 Markov E=    -423.3403222     t=   886052.9
Qu     223569 E=     -420.5584557738 steps=  426 RMS= 0.74946E-03 Markov E=    -423.3403222     t=   886054.1
Qu     223570 E=     -406.4578621483 steps=  461 RMS= 0.92078E-03 Markov E=    -423.3403222     t=   886055.5
Qu     223571 E=     -423.3403467510 steps=  303 RMS= 0.72721E-03 Markov E=    -423.3403222     t=   886056.2
Qu     223572 E=     -404.6384615704 steps=  517 RMS= 0.96350E-03 Markov E=    -423.3403468     t=   886057.8
Qu     223573 E=     -413.9991179262 steps=  314 RMS= 0.91623E-03 Markov E=    -423.3403468     t=   886058.6
Qu     223574 E=     -418.4904447544 steps=  384 RMS= 0.92726E-03 Markov E=    -423.3403468     t=   886059.6
Qu     223575 E=     -420.7081783455 steps=  324 RMS= 0.95357E-03 Markov E=    -423.3403468     t=   886060.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223576  did not converge
Qu     223576 E=  1419400.6582428700 steps= 9056 RMS= 0.25015E-01 Markov E=    -423.3403468     t=   886101.0
Qu     223577 E=     -415.7928780905 steps=  374 RMS= 0.88594E-03 Markov E=    -423.3403468     t=   886102.0
Qu     223578 E=     -412.6432278591 steps=  500 RMS= 0.79991E-03 Markov E=    -423.3403468     t=   886103.5
Qu     223579 E=     -383.4161555172 steps=  635 RMS= 0.96283E-03 Markov E=    -423.3403468     t=   886105.6
Qu     223580 E=     -418.7508263853 steps=  353 RMS= 0.68252E-03 Markov E=    -423.3403468     t=   886106.5
Qu     223581 E=     -416.9132754331 steps=  278 RMS= 0.99773E-03 Markov E=    -423.3403468     t=   886107.2
Qu     223582 E=     -406.8469567741 steps=  612 RMS= 0.95862E-03 Markov E=    -423.3403468     t=   886109.2
Qu     223583 E=     -420.5584507330 steps=  486 RMS= 0.68188E-03 Markov E=    -423.3403468     t=   886110.7
Qu     223584 E=     -397.8763021900 steps=  827 RMS= 0.82378E-03 Markov E=    -420.5584507     t=   886113.5
Qu     223585 E=     -390.2998671317 steps=  593 RMS= 0.98814E-03 Markov E=    -420.5584507     t=   886115.3
Qu     223586 E=     -418.9546715999 steps=  339 RMS= 0.81126E-03 Markov E=    -420.5584507     t=   886116.2
Qu     223587 E=     -420.5584493483 steps=  350 RMS= 0.96967E-03 Markov E=    -418.9546716     t=   886117.1
Qu     223588 E=     -396.8360092974 steps=  457 RMS= 0.94761E-03 Markov E=    -420.5584493     t=   886118.4
Qu     223589 E=     -408.1679968068 steps=  860 RMS= 0.88254E-03 Markov E=    -420.5584493     t=   886121.5
Qu     223590 E=     -420.5584585443 steps=  355 RMS= 0.96446E-03 Markov E=    -420.5584493     t=   886122.4
Qu     223591 E=     -414.2949769995 steps=  350 RMS= 0.89457E-03 Markov E=    -420.5584585     t=   886123.3
Qu     223592 E=     -418.5635146833 steps=  317 RMS= 0.83768E-03 Markov E=    -420.5584585     t=   886124.1
Qu     223593 E=     -418.4904363403 steps=  321 RMS= 0.86326E-03 Markov E=    -420.5584585     t=   886124.9
Qu     223594 E=     -386.7754811058 steps=  756 RMS= 0.70108E-03 Markov E=    -420.5584585     t=   886127.5
Qu     223595 E=     -417.9486107843 steps=  276 RMS= 0.91270E-03 Markov E=    -420.5584585     t=   886128.2
Qu     223596 E=     -420.7081835744 steps=  319 RMS= 0.89859E-03 Markov E=    -420.5584585     t=   886129.0
Qu     223597 E=     -408.8148913951 steps=  592 RMS= 0.85929E-03 Markov E=    -420.7081836     t=   886130.9
Qu     223598 E=     -420.7081829253 steps=  294 RMS= 0.99567E-03 Markov E=    -420.7081836     t=   886131.6
Qu     223599 E=     -420.7081794165 steps=  276 RMS= 0.90581E-03 Markov E=    -420.7081829     t=   886132.3
Qu     223600 E=     -411.0039092606 steps=  427 RMS= 0.95004E-03 Markov E=    -420.7081794     t=   886133.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     223601 E=     -418.7508276368 steps=  454 RMS= 0.96692E-03 Markov E=    -420.7081794     t=   886134.8
Qu     223602 E=     -420.7081936813 steps=  351 RMS= 0.88764E-03 Markov E=    -420.7081794     t=   886135.8
Qu     223603 E=     -418.7508138247 steps=  299 RMS= 0.98606E-03 Markov E=    -420.7081937     t=   886136.6
Qu     223604 E=     -420.7081795223 steps=  455 RMS= 0.99053E-03 Markov E=    -420.7081937     t=   886137.9
Qu     223605 E=     -420.7081591780 steps=  353 RMS= 0.97291E-03 Markov E=    -420.7081795     t=   886138.8
Qu     223606 E=     -420.7081884137 steps=  428 RMS= 0.91983E-03 Markov E=    -420.7081592     t=   886140.0
Qu     223607 E=     -418.1044280100 steps=  297 RMS= 0.91237E-03 Markov E=    -420.7081884     t=   886140.8
Qu     223608 E=     -418.7508272520 steps=  289 RMS= 0.90751E-03 Markov E=    -420.7081884     t=   886141.5
Qu     223609 E=     -410.2178391611 steps=  464 RMS= 0.84981E-03 Markov E=    -420.7081884     t=   886142.8
Qu     223610 E=     -418.7508307425 steps=  427 RMS= 0.98069E-03 Markov E=    -420.7081884     t=   886144.0
Qu     223611 E=     -420.7081992710 steps=  506 RMS= 0.91379E-03 Markov E=    -420.7081884     t=   886145.6
Qu     223612 E=     -418.1044406920 steps=  375 RMS= 0.84752E-03 Markov E=    -420.7081993     t=   886146.6
Qu     223613 E=     -380.9923767566 steps=  855 RMS= 0.97224E-03 Markov E=    -420.7081993     t=   886149.6
Qu     223614 E=     -412.2025436942 steps=  381 RMS= 0.82676E-03 Markov E=    -420.7081993     t=   886150.6
Qu     223615 E=     -420.7081716531 steps=  368 RMS= 0.91930E-03 Markov E=    -420.7081993     t=   886151.6
Qu     223616 E=     -414.9543383359 steps=  748 RMS= 0.94893E-03 Markov E=    -420.7081717     t=   886154.2
Qu     223617 E=     -423.3403166105 steps=  331 RMS= 0.90193E-03 Markov E=    -420.7081717     t=   886155.0
Qu     223618 E=     -415.6294172210 steps=  317 RMS= 0.92270E-03 Markov E=    -423.3403166     t=   886155.8
Qu     223619 E=     -423.3403470019 steps=  262 RMS= 0.81672E-03 Markov E=    -423.3403166     t=   886156.5
Qu     223620 E=     -416.9133295306 steps=  527 RMS= 0.89494E-03 Markov E=    -423.3403470     t=   886158.1
Qu     223621 E=     -415.7928766172 steps=  476 RMS= 0.96642E-03 Markov E=    -423.3403470     t=   886159.5
Qu     223622 E=     -406.9708476434 steps=  791 RMS= 0.70984E-03 Markov E=    -423.3403470     t=   886162.2
Qu     223623 E=     -415.7858523811 steps=  600 RMS= 0.88904E-03 Markov E=    -423.3403470     t=   886164.1
Qu     223624 E=     -412.9152601607 steps=  576 RMS= 0.98101E-03 Markov E=    -423.3403470     t=   886166.0
Qu     223625 E=     -423.3403400530 steps=  258 RMS= 0.98704E-03 Markov E=    -423.3403470     t=   886166.6
Qu     223626 E=     -419.7986256211 steps=  313 RMS= 0.67251E-03 Markov E=    -423.3403401     t=   886167.4
Qu     223627 E=     -420.5584639147 steps=  392 RMS= 0.97431E-03 Markov E=    -423.3403401     t=   886168.4
Qu     223628 E=     -420.5584588007 steps=  460 RMS= 0.96828E-03 Markov E=    -423.3403401     t=   886169.8
WARNING - Quench  223629  did not converge
Qu     223629 E=  1261671.2211496970 steps=10000 RMS= 0.20000     Markov E=    -423.3403401     t=   886215.3
Qu     223630 E=     -415.7928609810 steps=  382 RMS= 0.98214E-03 Markov E=    -423.3403401     t=   886216.4
Qu     223631 E=     -418.7508273068 steps=  366 RMS= 0.82065E-03 Markov E=    -423.3403401     t=   886217.4
Qu     223632 E=     -415.7928847697 steps=  497 RMS= 0.94703E-03 Markov E=    -423.3403401     t=   886218.9
Qu     223633 E=     -423.3403362923 steps=  277 RMS= 0.88299E-03 Markov E=    -423.3403401     t=   886219.6
Qu     223634 E=     -413.6456418024 steps=  386 RMS= 0.94887E-03 Markov E=    -423.3403363     t=   886220.6
Qu     223635 E=     -423.3403318359 steps=  286 RMS= 0.89143E-03 Markov E=    -423.3403363     t=   886221.3
Qu     223636 E=     -411.6301011701 steps=  616 RMS= 0.92007E-03 Markov E=    -423.3403318     t=   886223.4
Qu     223637 E=     -420.5584543571 steps=  536 RMS= 0.95011E-03 Markov E=    -423.3403318     t=   886225.0
Qu     223638 E=     -419.0940594738 steps=  312 RMS= 0.99998E-03 Markov E=    -423.3403318     t=   886225.8
Qu     223639 E=     -423.3403315089 steps=  271 RMS= 0.82712E-03 Markov E=    -423.3403318     t=   886226.5
Qu     223640 E=     -415.7928700995 steps=  448 RMS= 0.90141E-03 Markov E=    -423.3403315     t=   886227.8
Qu     223641 E=     -418.3492697853 steps=  307 RMS= 0.86160E-03 Markov E=    -423.3403315     t=   886228.5
Qu     223642 E=     -423.3403233870 steps=  266 RMS= 0.77405E-03 Markov E=    -423.3403315     t=   886229.2
Qu     223643 E=     -412.9152711677 steps=  478 RMS= 0.86351E-03 Markov E=    -423.3403234     t=   886230.6
Qu     223644 E=     -420.6977866129 steps=  481 RMS= 0.96334E-03 Markov E=    -423.3403234     t=   886232.0
Qu     223645 E=     -420.5584601501 steps=  354 RMS= 0.89623E-03 Markov E=    -420.6977866     t=   886233.0
Qu     223646 E=     -412.7198099346 steps=  380 RMS= 0.97674E-03 Markov E=    -420.5584602     t=   886234.0
Qu     223647 E=     -417.6320034074 steps=  330 RMS= 0.77267E-03 Markov E=    -420.5584602     t=   886234.9
Qu     223648 E=     -415.7928820089 steps=  407 RMS= 0.66619E-03 Markov E=    -420.5584602     t=   886236.0
Qu     223649 E=     -418.9546927075 steps=  398 RMS= 0.84628E-03 Markov E=    -420.5584602     t=   886237.1
Qu     223650 E=     -415.7928827491 steps=  424 RMS= 0.71961E-03 Markov E=    -418.9546927     t=   886238.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     223651 E=     -415.7928835558 steps=  462 RMS= 0.88456E-03 Markov E=    -418.9546927     t=   886239.6
Qu     223652 E=     -415.7928826238 steps=  435 RMS= 0.86972E-03 Markov E=    -418.9546927     t=   886240.8
Qu     223653 E=     -419.8482371733 steps=  453 RMS= 0.96433E-03 Markov E=    -418.9546927     t=   886242.2
Qu     223654 E=     -414.6015696481 steps=  382 RMS= 0.94896E-03 Markov E=    -419.8482372     t=   886243.2
Qu     223655 E=     -419.8482326337 steps=  367 RMS= 0.72951E-03 Markov E=    -419.8482372     t=   886244.2
Qu     223656 E=     -419.8482384589 steps=  290 RMS= 0.99146E-03 Markov E=    -419.8482326     t=   886244.9
Qu     223657 E=     -418.5635182681 steps=  400 RMS= 0.86689E-03 Markov E=    -419.8482385     t=   886246.0
Qu     223658 E=     -415.3190378888 steps=  325 RMS= 0.80142E-03 Markov E=    -418.5635183     t=   886246.8
Qu     223659 E=     -420.6978394681 steps=  521 RMS= 0.93901E-03 Markov E=    -418.5635183     t=   886248.4
Qu     223660 E=     -420.5584614167 steps=  300 RMS= 0.68841E-03 Markov E=    -420.6978395     t=   886249.2
Qu     223661 E=     -419.8482469048 steps=  404 RMS= 0.91332E-03 Markov E=    -420.5584614     t=   886250.3
Qu     223662 E=     -419.8482436435 steps=  359 RMS= 0.71986E-03 Markov E=    -419.8482469     t=   886251.3
Qu     223663 E=     -419.8482379879 steps=  344 RMS= 0.93027E-03 Markov E=    -419.8482436     t=   886252.2
Qu     223664 E=     -416.0243499687 steps=  409 RMS= 0.91874E-03 Markov E=    -419.8482380     t=   886253.3
Qu     223665 E=     -417.5254519977 steps=  300 RMS= 0.92036E-03 Markov E=    -419.8482380     t=   886254.1
Qu     223666 E=     -419.7133682363 steps=  367 RMS= 0.99394E-03 Markov E=    -419.8482380     t=   886255.0
Qu     223667 E=     -419.7133613190 steps=  433 RMS= 0.95890E-03 Markov E=    -419.7133682     t=   886256.3
Qu     223668 E=     -395.9786493013 steps=  988 RMS= 0.54041E-03 Markov E=    -419.7133613     t=   886260.0
Qu     223669 E=     -412.4139350331 steps=  362 RMS= 0.99035E-03 Markov E=    -419.7133613     t=   886261.0
Qu     223670 E=     -414.8155672403 steps=  461 RMS= 0.74577E-03 Markov E=    -419.7133613     t=   886262.3
Qu     223671 E=     -419.7133693747 steps=  376 RMS= 0.78164E-03 Markov E=    -419.7133613     t=   886263.4
Qu     223672 E=     -410.0456986414 steps=  388 RMS= 0.86360E-03 Markov E=    -419.7133694     t=   886264.4
Qu     223673 E=     -418.1338886599 steps=  406 RMS= 0.71630E-03 Markov E=    -419.7133694     t=   886265.6
Qu     223674 E=     -418.1338816741 steps=  290 RMS= 0.89154E-03 Markov E=    -418.1338887     t=   886266.3
Qu     223675 E=     -414.7179498881 steps=  339 RMS= 0.91398E-03 Markov E=    -418.1338817     t=   886267.2
Qu     223676 E=     -418.1338822531 steps=  378 RMS= 0.86120E-03 Markov E=    -418.1338817     t=   886268.2
Qu     223677 E=     -418.1338837090 steps=  384 RMS= 0.99078E-03 Markov E=    -418.1338823     t=   886269.3
Qu     223678 E=     -415.3802015781 steps=  489 RMS= 0.78908E-03 Markov E=    -418.1338837     t=   886270.7
Qu     223679 E=     -414.8155608666 steps=  325 RMS= 0.85430E-03 Markov E=    -418.1338837     t=   886271.6
Qu     223680 E=     -419.7133703235 steps=  358 RMS= 0.88744E-03 Markov E=    -418.1338837     t=   886272.5
Qu     223681 E=     -403.3396600442 steps=  752 RMS= 0.93758E-03 Markov E=    -419.7133703     t=   886275.0
Qu     223682 E=     -419.7176445653 steps=  498 RMS= 0.98935E-03 Markov E=    -419.7133703     t=   886276.6
Qu     223683 E=     -419.7133671872 steps=  485 RMS= 0.66871E-03 Markov E=    -419.7176446     t=   886278.0
Qu     223684 E=     -419.7133673731 steps=  328 RMS= 0.97699E-03 Markov E=    -419.7133672     t=   886278.8
Qu     223685 E=     -417.5839503134 steps=  388 RMS= 0.99311E-03 Markov E=    -419.7133674     t=   886279.9
Qu     223686 E=     -414.7179503014 steps=  358 RMS= 0.83703E-03 Markov E=    -419.7133674     t=   886280.8
Qu     223687 E=     -419.7133635069 steps=  312 RMS= 0.90836E-03 Markov E=    -419.7133674     t=   886281.6
Qu     223688 E=     -408.5123677269 steps=  481 RMS= 0.85034E-03 Markov E=    -419.7133635     t=   886283.0
Qu     223689 E=     -419.7133451213 steps=  263 RMS= 0.84364E-03 Markov E=    -419.7133635     t=   886283.7
Qu     223690 E=     -417.5839161990 steps=  298 RMS= 0.95017E-03 Markov E=    -419.7133451     t=   886284.4
Qu     223691 E=     -413.2041156856 steps=  890 RMS= 0.45905E-03 Markov E=    -419.7133451     t=   886287.7
Qu     223692 E=     -415.9965062444 steps=  618 RMS= 0.96594E-03 Markov E=    -419.7133451     t=   886289.7
Qu     223693 E=     -419.7133452278 steps=  310 RMS= 0.96290E-03 Markov E=    -419.7133451     t=   886290.5
Qu     223694 E=     -419.7133632808 steps=  323 RMS= 0.99611E-03 Markov E=    -419.7133452     t=   886291.3
Qu     223695 E=     -381.3097878894 steps=  763 RMS= 0.99727E-03 Markov E=    -419.7133633     t=   886293.9
Qu     223696 E=     -404.3966516316 steps=  384 RMS= 0.80583E-03 Markov E=    -419.7133633     t=   886294.9
Qu     223697 E=     -420.7416967566 steps=  372 RMS= 0.99472E-03 Markov E=    -419.7133633     t=   886295.9
Qu     223698 E=     -421.5478731839 steps=  351 RMS= 0.74112E-03 Markov E=    -420.7416968     t=   886296.9
Qu     223699 E=     -414.4868339756 steps=  408 RMS= 0.95786E-03 Markov E=    -421.5478732     t=   886298.0
Qu     223700 E=     -425.1901645813 steps=  322 RMS= 0.94821E-03 Markov E=    -421.5478732     t=   886298.8
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=   30.0000 Temperature is now:    1.5000
Qu     223701 E=     -414.3085452377 steps=  517 RMS= 0.87561E-03 Markov E=    -425.1901646     t=   886300.5
Qu     223702 E=     -418.7996271419 steps=  410 RMS= 0.78749E-03 Markov E=    -425.1901646     t=   886301.6
Qu     223703 E=     -410.7906679933 steps=  434 RMS= 0.91887E-03 Markov E=    -425.1901646     t=   886302.9
Qu     223704 E=     -425.1901722985 steps=  297 RMS= 0.91551E-03 Markov E=    -425.1901646     t=   886303.6
Qu     223705 E=     -425.1901689681 steps=  382 RMS= 0.82642E-03 Markov E=    -425.1901723     t=   886304.7
Qu     223706 E=     -412.5817643742 steps=  381 RMS= 0.79659E-03 Markov E=    -425.1901690     t=   886305.7
Qu     223707 E=     -407.3323245929 steps=  884 RMS= 0.78809E-03 Markov E=    -425.1901690     t=   886308.8
Qu     223708 E=     -398.3669354559 steps=  698 RMS= 0.83365E-03 Markov E=    -425.1901690     t=   886311.2
Qu     223709 E=     -418.7996276550 steps=  352 RMS= 0.98236E-03 Markov E=    -425.1901690     t=   886312.2
Qu     223710 E=     -408.5106344206 steps=  733 RMS= 0.72589E-03 Markov E=    -425.1901690     t=   886314.7
Qu     223711 E=     -418.7996370069 steps=  341 RMS= 0.90163E-03 Markov E=    -425.1901690     t=   886315.6
Qu     223712 E=     -418.3830560951 steps=  414 RMS= 0.95841E-03 Markov E=    -425.1901690     t=   886316.7
Qu     223713 E=     -416.1347613994 steps=  329 RMS= 0.74816E-03 Markov E=    -425.1901690     t=   886317.6
Qu     223714 E=     -411.3835843194 steps=  625 RMS= 0.83829E-03 Markov E=    -425.1901690     t=   886319.6
Qu     223715 E=     -419.6013903677 steps=  430 RMS= 0.98346E-03 Markov E=    -425.1901690     t=   886320.8
Qu     223716 E=     -404.9238738367 steps=  787 RMS= 0.95989E-03 Markov E=    -425.1901690     t=   886323.5
Qu     223717 E=     -415.9634560620 steps=  349 RMS= 0.96538E-03 Markov E=    -425.1901690     t=   886324.5
Qu     223718 E=     -418.9417634734 steps=  477 RMS= 0.97242E-03 Markov E=    -425.1901690     t=   886325.9
Qu     223719 E=     -410.7958229269 steps=  367 RMS= 0.72046E-03 Markov E=    -425.1901690     t=   886326.8
Qu     223720 E=     -418.7996269147 steps=  336 RMS= 0.87361E-03 Markov E=    -425.1901690     t=   886327.7
Qu     223721 E=     -412.6906587520 steps=  315 RMS= 0.98445E-03 Markov E=    -425.1901690     t=   886328.5
Qu     223722 E=     -418.7995956158 steps=  428 RMS= 0.89903E-03 Markov E=    -425.1901690     t=   886329.7
Qu     223723 E=     -417.3471286762 steps=  336 RMS= 0.81633E-03 Markov E=    -425.1901690     t=   886330.6
Qu     223724 E=     -417.1568469867 steps=  376 RMS= 0.82004E-03 Markov E=    -425.1901690     t=   886331.6
Qu     223725 E=     -419.6013862420 steps=  374 RMS= 0.86015E-03 Markov E=    -425.1901690     t=   886332.6
Qu     223726 E=     -416.2732086166 steps=  452 RMS= 0.79048E-03 Markov E=    -425.1901690     t=   886333.9
Qu     223727 E=     -401.1146082305 steps=  491 RMS= 0.91858E-03 Markov E=    -425.1901690     t=   886335.4
Qu     223728 E=     -417.7254118771 steps=  340 RMS= 0.69900E-03 Markov E=    -425.1901690     t=   886336.3
Qu     223729 E=     -418.7996188380 steps=  301 RMS= 0.90658E-03 Markov E=    -425.1901690     t=   886337.0
Qu     223730 E=     3284.0669248248 steps=  695 RMS= 0.93963E-03 Markov E=    -425.1901690     t=   886339.2
Qu     223731 E=     -417.9744394233 steps=  423 RMS= 0.89625E-03 Markov E=    -425.1901690     t=   886340.4
Qu     223732 E=     -411.7859300658 steps=  378 RMS= 0.76671E-03 Markov E=    -425.1901690     t=   886341.4
Qu     223733 E=     -396.5409425898 steps=  576 RMS= 0.99976E-03 Markov E=    -425.1901690     t=   886343.2
Qu     223734 E=     -419.6013666505 steps=  338 RMS= 0.95216E-03 Markov E=    -425.1901690     t=   886344.1
Qu     223735 E=     -397.3736157535 steps=  629 RMS= 0.97024E-03 Markov E=    -425.1901690     t=   886346.2
Qu     223736 E=     -413.7413376874 steps=  285 RMS= 0.91041E-03 Markov E=    -425.1901690     t=   886346.9
Qu     223737 E=     -419.3718840409 steps=  347 RMS= 0.91497E-03 Markov E=    -425.1901690     t=   886347.8
Qu     223738 E=     -399.0045125957 steps=  890 RMS= 0.73957E-03 Markov E=    -425.1901690     t=   886350.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223739  did not converge
Qu     223739 E=  1004167.7081990450 steps= 7150 RMS= 0.14570E-01 Markov E=    -425.1901690     t=   886383.2
Qu     223740 E=     -405.0728318819 steps=  399 RMS= 0.92131E-03 Markov E=    -425.1901690     t=   886384.3
Qu     223741 E=     -418.7996209733 steps=  292 RMS= 0.98156E-03 Markov E=    -425.1901690     t=   886385.1
Qu     223742 E=     -418.7996286824 steps=  332 RMS= 0.99317E-03 Markov E=    -425.1901690     t=   886385.9
Qu     223743 E=     -416.2730531350 steps=  764 RMS= 0.95750E-03 Markov E=    -425.1901690     t=   886388.6
Qu     223744 E=     -406.7179990202 steps=  534 RMS= 0.75565E-03 Markov E=    -425.1901690     t=   886390.3
Qu     223745 E=     -425.1901736555 steps=  329 RMS= 0.96801E-03 Markov E=    -425.1901690     t=   886391.1
Qu     223746 E=     -423.5438334713 steps=  396 RMS= 0.95624E-03 Markov E=    -425.1901737     t=   886392.2
Qu     223747 E=     -416.1347639681 steps=  364 RMS= 0.76838E-03 Markov E=    -425.1901737     t=   886393.2
Qu     223748 E=     -400.0739385603 steps=  383 RMS= 0.84181E-03 Markov E=    -425.1901737     t=   886394.2
Qu     223749 E=     -425.1901638882 steps=  491 RMS= 0.82467E-03 Markov E=    -425.1901737     t=   886395.7
Qu     223750 E=     -423.3403396498 steps=  306 RMS= 0.77525E-03 Markov E=    -425.1901639     t=   886396.4
Acceptance ratio for previous     50 steps=  0.0800  FAC=  0.9524
Steps are now:  STEP=   28.5714 Temperature is now:    1.5000
Qu     223751 E=     -417.1568422151 steps=  436 RMS= 0.95601E-03 Markov E=    -425.1901639     t=   886397.7
Qu     223752 E=     -408.4409836754 steps=  470 RMS= 0.98920E-03 Markov E=    -425.1901639     t=   886399.1
Qu     223753 E=     -418.7996351177 steps=  399 RMS= 0.90326E-03 Markov E=    -425.1901639     t=   886400.2
Qu     223754 E=     -425.1901727073 steps=  273 RMS= 0.87800E-03 Markov E=    -425.1901639     t=   886400.9
Qu     223755 E=     -417.7254074981 steps=  408 RMS= 0.94355E-03 Markov E=    -425.1901727     t=   886402.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223756  did not converge
Qu     223756 E=  1865428.0243224250 steps= 4106 RMS= 0.60118E-01 Markov E=    -425.1901727     t=   886420.5
Qu     223757 E=     -425.1901719491 steps=  343 RMS= 0.97303E-03 Markov E=    -425.1901727     t=   886421.3
Qu     223758 E=     -419.6013927007 steps=  480 RMS= 0.99603E-03 Markov E=    -425.1901719     t=   886422.8
Qu     223759 E=     -409.8214613878 steps=  599 RMS= 0.89698E-03 Markov E=    -425.1901719     t=   886424.7
Qu     223760 E=     -423.3403449191 steps=  306 RMS= 0.87641E-03 Markov E=    -425.1901719     t=   886425.5
Qu     223761 E=     -405.6845850867 steps=  744 RMS= 0.60263E-03 Markov E=    -425.1901719     t=   886428.1
Qu     223762 E=     -416.5818492227 steps=  305 RMS= 0.97558E-03 Markov E=    -425.1901719     t=   886428.8
Qu     223763 E=     -406.7179979820 steps=  571 RMS= 0.87499E-03 Markov E=    -425.1901719     t=   886430.6
Qu     223764 E=     -420.5584647892 steps=  339 RMS= 0.99852E-03 Markov E=    -425.1901719     t=   886431.5
Qu     223765 E=     -406.1152292750 steps=  643 RMS= 0.98867E-03 Markov E=    -425.1901719     t=   886433.7
Qu     223766 E=     -391.7760669649 steps=  626 RMS= 0.94096E-03 Markov E=    -425.1901719     t=   886435.7
Qu     223767 E=     -406.2482293364 steps=  335 RMS= 0.92245E-03 Markov E=    -425.1901719     t=   886436.6
WARNING - Quench  223768  did not converge
Qu     223768 E=  1004171.5216060050 steps=10000 RMS=  12.671     Markov E=    -425.1901719     t=   886481.6
Qu     223769 E=     -419.6013859234 steps=  429 RMS= 0.78026E-03 Markov E=    -425.1901719     t=   886482.8
Qu     223770 E=     -399.5068758663 steps=  467 RMS= 0.97187E-03 Markov E=    -425.1901719     t=   886484.2
Qu     223771 E=     -411.7791302744 steps=  326 RMS= 0.94369E-03 Markov E=    -425.1901719     t=   886485.0
Qu     223772 E=     -410.3719161382 steps=  675 RMS= 0.84750E-03 Markov E=    -425.1901719     t=   886487.3
Qu     223773 E=     -413.3633182198 steps=  484 RMS= 0.98747E-03 Markov E=    -425.1901719     t=   886488.7
Qu     223774 E=     -425.1901650939 steps=  293 RMS= 0.95966E-03 Markov E=    -425.1901719     t=   886489.5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223775  did not converge
Qu     223775 E=   414817.1648953165 steps= 3728 RMS= 0.23973E-01 Markov E=    -425.1901651     t=   886506.0
Qu     223776 E=     -414.1625858547 steps=  711 RMS= 0.95506E-03 Markov E=    -425.1901651     t=   886508.4
Qu     223777 E=     -425.1901804217 steps=  360 RMS= 0.93307E-03 Markov E=    -425.1901651     t=   886509.4
Qu     223778 E=     -415.7953421157 steps=  586 RMS= 0.90286E-03 Markov E=    -425.1901804     t=   886511.3
Qu     223779 E=     -418.7996295423 steps=  357 RMS= 0.88678E-03 Markov E=    -425.1901804     t=   886512.2
Qu     223780 E=     -425.1901787421 steps=  283 RMS= 0.85923E-03 Markov E=    -425.1901804     t=   886512.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223781  did not converge
Qu     223781 E=   419893.9964226726 steps= 7221 RMS= 0.11033E-01 Markov E=    -425.1901787     t=   886545.5
Qu     223782 E=     -416.2732122075 steps=  605 RMS= 0.88572E-03 Markov E=    -425.1901787     t=   886547.5
Qu     223783 E=     -411.7034839382 steps=  743 RMS= 0.83674E-03 Markov E=    -425.1901787     t=   886550.1
Qu     223784 E=     -420.0105821590 steps=  357 RMS= 0.99964E-03 Markov E=    -425.1901787     t=   886551.0
Qu     223785 E=     -416.1347211738 steps=  304 RMS= 0.90385E-03 Markov E=    -425.1901787     t=   886551.8
Qu     223786 E=     -416.2732128221 steps=  518 RMS= 0.90643E-03 Markov E=    -425.1901787     t=   886553.4
Qu     223787 E=     -418.7996209969 steps=  334 RMS= 0.96662E-03 Markov E=    -425.1901787     t=   886554.2
Qu     223788 E=     -412.6432327390 steps=  487 RMS= 0.81115E-03 Markov E=    -425.1901787     t=   886555.7
Qu     223789 E=     -368.9000503644 steps=  508 RMS= 0.93298E-03 Markov E=    -425.1901787     t=   886557.2
Qu     223790 E=     -416.5818548245 steps=  298 RMS= 0.96062E-03 Markov E=    -425.1901787     t=   886558.0
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223791  did not converge
Qu     223791 E=   555940.2398563563 steps=  280 RMS=  73.988     Markov E=    -425.1901787     t=   886559.4
TRP  11 in SEG  1 has failed the amide bond check with angle****** IICD=   110
 AMIDE BOND CHECK FAILED - discarding structure
Qu     223792 E=     -418.7996311301 steps=  299 RMS= 0.93383E-03 Markov E=    -425.1901787     t=   886560.1
Qu     223793 E=     -418.7906812873 steps=  282 RMS= 0.94249E-03 Markov E=    -425.1901787     t=   886560.8
Qu     223794 E=     -412.4128121995 steps=  594 RMS= 0.86282E-03 Markov E=    -425.1901787     t=   886562.8
Qu     223795 E=     -423.3403332546 steps=  343 RMS= 0.85762E-03 Markov E=    -425.1901787     t=   886563.7
Qu     223796 E=     -413.3411173793 steps=  390 RMS= 0.96573E-03 Markov E=    -425.1901787     t=   886564.7
Qu     223797 E=     -425.1901647607 steps=  342 RMS= 0.92115E-03 Markov E=    -425.1901787     t=   886565.6
Qu     223798 E=     -418.7996402057 steps=  356 RMS= 0.68589E-03 Markov E=    -425.1901648     t=   886566.5
Qu     223799 E=     -418.7996420077 steps=  420 RMS= 0.96451E-03 Markov E=    -425.1901648     t=   886567.7
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223800  did not converge
Qu     223800 E=   413668.4957569739 steps= 8851 RMS= 0.10767E-01 Markov E=    -425.1901648     t=   886607.2
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=   27.2109 Temperature is now:    1.5000
Qu     223801 E=     -408.3592140186 steps=  576 RMS= 0.85303E-03 Markov E=    -425.1901648     t=   886609.2
Qu     223802 E=     -392.9541813748 steps=  758 RMS= 0.51405E-03 Markov E=    -425.1901648     t=   886611.6
Qu     223803 E=     -419.6013768790 steps=  411 RMS= 0.94684E-03 Markov E=    -425.1901648     t=   886612.7
Qu     223804 E=     -401.0303257279 steps=  405 RMS= 0.87582E-03 Markov E=    -425.1901648     t=   886613.9
Qu     223805 E=     -419.6013842973 steps=  382 RMS= 0.80101E-03 Markov E=    -425.1901648     t=   886614.9
Qu     223806 E=     -425.1901855678 steps=  287 RMS= 0.99527E-03 Markov E=    -425.1901648     t=   886615.6
Qu     223807 E=     -422.4553226736 steps=  321 RMS= 0.79602E-03 Markov E=    -425.1901856     t=   886616.4
Qu     223808 E=     -425.1901640994 steps=  457 RMS= 0.77970E-03 Markov E=    -425.1901856     t=   886617.8
Qu     223809 E=     -416.1347648649 steps=  376 RMS= 0.85015E-03 Markov E=    -425.1901641     t=   886618.8
Qu     223810 E=     -407.7525196767 steps=  332 RMS= 0.91704E-03 Markov E=    -425.1901641     t=   886619.6
Qu     223811 E=     -406.1852513759 steps=  482 RMS= 0.93872E-03 Markov E=    -425.1901641     t=   886621.1
Qu     223812 E=     -413.3444154102 steps=  702 RMS= 0.83691E-03 Markov E=    -425.1901641     t=   886623.4
Qu     223813 E=     -398.7764361719 steps=  550 RMS= 0.96393E-03 Markov E=    -425.1901641     t=   886625.2
Qu     223814 E=     2959.0300776317 steps=  869 RMS= 0.93683E-03 Markov E=    -425.1901641     t=   886628.3
Qu     223815 E=     -418.7996270507 steps=  361 RMS= 0.98950E-03 Markov E=    -425.1901641     t=   886629.3
Qu     223816 E=     -423.3403369538 steps=  363 RMS= 0.91748E-03 Markov E=    -425.1901641     t=   886630.2
Qu     223817 E=     -416.1347320711 steps=  311 RMS= 0.98484E-03 Markov E=    -425.1901641     t=   886631.0
Qu     223818 E=     -410.2208882415 steps=  594 RMS= 0.93821E-03 Markov E=    -425.1901641     t=   886632.9
Qu     223819 E=     -418.7996413256 steps=  406 RMS= 0.81829E-03 Markov E=    -425.1901641     t=   886634.1
Qu     223820 E=     -417.1603342081 steps=  588 RMS= 0.94280E-03 Markov E=    -425.1901641     t=   886635.9
Qu     223821 E=     -409.7329968661 steps=  676 RMS= 0.99710E-03 Markov E=    -425.1901641     t=   886638.2
Qu     223822 E=     -425.1901660665 steps=  323 RMS= 0.86685E-03 Markov E=    -425.1901641     t=   886639.0
Qu     223823 E=     -417.7198498462 steps=  498 RMS= 0.86327E-03 Markov E=    -425.1901661     t=   886640.6
Qu     223824 E=     -414.6811512376 steps=  378 RMS= 0.95500E-03 Markov E=    -425.1901661     t=   886641.6
Qu     223825 E=     -395.3882221776 steps=  427 RMS= 0.88713E-03 Markov E=    -425.1901661     t=   886642.7
Qu     223826 E=     -414.0540208969 steps= 1166 RMS= 0.91313E-03 Markov E=    -425.1901661     t=   886647.1
Qu     223827 E=     -421.5478658915 steps=  308 RMS= 0.92467E-03 Markov E=    -425.1901661     t=   886647.9
Qu     223828 E=     -420.7416922186 steps=  312 RMS= 0.87845E-03 Markov E=    -425.1901661     t=   886648.8
Qu     223829 E=     -420.7416949435 steps=  349 RMS= 0.82224E-03 Markov E=    -425.1901661     t=   886649.7
Qu     223830 E=     -418.7996298856 steps=  297 RMS= 0.87305E-03 Markov E=    -425.1901661     t=   886650.4
Qu     223831 E=     -416.1347557592 steps=  351 RMS= 0.98408E-03 Markov E=    -425.1901661     t=   886651.3
Qu     223832 E=     -419.3718698117 steps=  303 RMS= 0.78621E-03 Markov E=    -425.1901661     t=   886652.1
Qu     223833 E=     -410.8693222558 steps=  754 RMS= 0.99609E-03 Markov E=    -425.1901661     t=   886654.7
Qu     223834 E=     -424.7923317056 steps=  285 RMS= 0.83792E-03 Markov E=    -425.1901661     t=   886655.4
Qu     223835 E=     -415.1335411325 steps=  334 RMS= 0.88923E-03 Markov E=    -424.7923317     t=   886656.3
Qu     223836 E=     -415.6415290371 steps=  360 RMS= 0.87933E-03 Markov E=    -424.7923317     t=   886657.2
Qu     223837 E=     -411.4620911751 steps=  461 RMS= 0.98810E-03 Markov E=    -424.7923317     t=   886658.6
Qu     223838 E=     -417.9988116343 steps=  330 RMS= 0.86265E-03 Markov E=    -424.7923317     t=   886659.4
Qu     223839 E=     -424.7923412045 steps=  335 RMS= 0.81799E-03 Markov E=    -424.7923317     t=   886660.3
Qu     223840 E=     -418.7588923094 steps=  323 RMS= 0.94884E-03 Markov E=    -424.7923412     t=   886661.1
Qu     223841 E=     -419.3504081507 steps=  392 RMS= 0.69462E-03 Markov E=    -424.7923412     t=   886662.2
Qu     223842 E=     -424.6808543322 steps=  309 RMS= 0.95535E-03 Markov E=    -424.7923412     t=   886663.0
Qu     223843 E=     -424.7923285107 steps=  302 RMS= 0.85007E-03 Markov E=    -424.6808543     t=   886663.8
Qu     223844 E=     -424.7923334052 steps=  287 RMS= 0.85642E-03 Markov E=    -424.7923285     t=   886664.5
Qu     223845 E=     -415.7287178378 steps=  538 RMS= 0.93620E-03 Markov E=    -424.7923334     t=   886666.2
Qu     223846 E=     -401.7634801980 steps=  510 RMS= 0.82555E-03 Markov E=    -424.7923334     t=   886667.7
Qu     223847 E=     -416.1347466540 steps=  320 RMS= 0.97928E-03 Markov E=    -424.7923334     t=   886668.5
Qu     223848 E=     -415.6415309962 steps=  371 RMS= 0.87003E-03 Markov E=    -424.7923334     t=   886669.5
Qu     223849 E=     -420.6342077760 steps=  272 RMS= 0.96109E-03 Markov E=    -424.7923334     t=   886670.2
Qu     223850 E=     -403.7257103256 steps=  387 RMS= 0.89681E-03 Markov E=    -424.7923334     t=   886671.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  0.9524
Steps are now:  STEP=   25.9151 Temperature is now:    1.5000
Qu     223851 E=     -424.7923237047 steps=  275 RMS= 0.99047E-03 Markov E=    -424.7923334     t=   886671.9
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223852  did not converge
Qu     223852 E=     -390.9655366666 steps=  989 RMS= 0.35171     Markov E=    -424.7923237     t=   886675.6
Qu     223853 E=     -424.7923360743 steps=  326 RMS= 0.90881E-03 Markov E=    -424.7923237     t=   886676.5
Qu     223854 E=     -418.0126031749 steps=  319 RMS= 0.97647E-03 Markov E=    -424.7923361     t=   886677.3
Qu     223855 E=     -415.7287264841 steps=  524 RMS= 0.90151E-03 Markov E=    -424.7923361     t=   886678.9
Qu     223856 E=     -411.7210807688 steps=  461 RMS= 0.84242E-03 Markov E=    -424.7923361     t=   886680.2
Qu     223857 E=     -384.6863927631 steps=  542 RMS= 0.78724E-03 Markov E=    -424.7923361     t=   886681.9
Qu     223858 E=     -424.7923398873 steps=  315 RMS= 0.79077E-03 Markov E=    -424.7923361     t=   886682.7
Qu     223859 E=     -424.7923387968 steps=  310 RMS= 0.97724E-03 Markov E=    -424.7923399     t=   886683.5
Qu     223860 E=     -415.0553639170 steps=  345 RMS= 0.97241E-03 Markov E=    -424.7923388     t=   886684.4
Qu     223861 E=     -418.7588839659 steps=  323 RMS= 0.85871E-03 Markov E=    -424.7923388     t=   886685.2
Qu     223862 E=     -409.1738364630 steps=  500 RMS= 0.78611E-03 Markov E=    -424.7923388     t=   886686.7
Qu     223863 E=     -415.7287174969 steps=  430 RMS= 0.96154E-03 Markov E=    -424.7923388     t=   886687.9
Qu     223864 E=     -424.7923415207 steps=  307 RMS= 0.85101E-03 Markov E=    -424.7923388     t=   886688.7
Qu     223865 E=     -424.7923145313 steps=  326 RMS= 0.97400E-03 Markov E=    -424.7923415     t=   886689.5
Qu     223866 E=     -424.7923093851 steps=  262 RMS= 0.99730E-03 Markov E=    -424.7923145     t=   886690.1
Qu     223867 E=     -417.9988109518 steps=  339 RMS= 0.94144E-03 Markov E=    -424.7923094     t=   886691.0
Qu     223868 E=     -419.3504034983 steps=  498 RMS= 0.90243E-03 Markov E=    -424.7923094     t=   886692.5
Qu     223869 E=     -424.7923390488 steps=  309 RMS= 0.84830E-03 Markov E=    -424.7923094     t=   886693.3
Qu     223870 E=     -419.3503942324 steps=  312 RMS= 0.91517E-03 Markov E=    -424.7923390     t=   886694.1
Qu     223871 E=     -416.0909431760 steps=  337 RMS= 0.81257E-03 Markov E=    -424.7923390     t=   886694.9
Qu     223872 E=     -424.7923362229 steps=  324 RMS= 0.89046E-03 Markov E=    -424.7923390     t=   886695.8
Qu     223873 E=     -407.8815538729 steps=  743 RMS= 0.68092E-03 Markov E=    -424.7923362     t=   886698.3
Qu     223874 E=     -407.8815428437 steps=  885 RMS= 0.99778E-03 Markov E=    -424.7923362     t=   886701.5
Qu     223875 E=     -386.0310623967 steps=  760 RMS= 0.98982E-03 Markov E=    -424.7923362     t=   886704.2
Qu     223876 E=     -415.2635312992 steps=  311 RMS= 0.65948E-03 Markov E=    -424.7923362     t=   886705.0
Qu     223877 E=     -411.8662534812 steps=  580 RMS= 0.73335E-03 Markov E=    -424.7923362     t=   886706.8
Qu     223878 E=     -414.0904563759 steps=  656 RMS= 0.94991E-03 Markov E=    -424.7923362     t=   886709.0
Qu     223879 E=     -424.7923263265 steps=  351 RMS= 0.63986E-03 Markov E=    -424.7923362     t=   886709.9
Qu     223880 E=     -417.9987888198 steps=  297 RMS= 0.95984E-03 Markov E=    -424.7923263     t=   886710.7
Qu     223881 E=     -419.1026737321 steps=  436 RMS= 0.92778E-03 Markov E=    -424.7923263     t=   886711.9
Qu     223882 E=     -399.4720499229 steps=  423 RMS= 0.73616E-03 Markov E=    -424.7923263     t=   886713.1
Qu     223883 E=     -420.2777619483 steps=  312 RMS= 0.92687E-03 Markov E=    -424.7923263     t=   886713.9
Qu     223884 E=     -419.3503987351 steps=  297 RMS= 0.94377E-03 Markov E=    -424.7923263     t=   886714.6
Qu     223885 E=     -415.7627095432 steps=  409 RMS= 0.94158E-03 Markov E=    -424.7923263     t=   886715.8
Qu     223886 E=     -425.1784269271 steps=  315 RMS= 0.91937E-03 Markov E=    -424.7923263     t=   886716.6
Qu     223887 E=     -408.7535499585 steps=  800 RMS= 0.84394E-03 Markov E=    -425.1784269     t=   886719.4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   4
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   5
 in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   6
 Too many failures - giving up 
WARNING - Quench  223888  did not converge
Qu     223888 E=   413652.9954593337 steps= 7103 RMS= 0.70332E-02 Markov E=    -425.1784269     t=   886752.2
Qu     223889 E=     -420.5584616125 steps=  380 RMS= 0.75619E-03 Markov E=    -425.1784269     t=   886753.3
Qu     223890 E=     -420.5584531615 steps=  315 RMS= 0.78097E-03 Markov E=    -425.1784269     t=   886754.1
Qu     223891 E=     -420.0218413422 steps=  328 RMS= 0.88752E-03 Markov E=    -425.1784269     t=   886754.9
Qu     223892 E=     -419.3920326598 steps=  302 RMS= 0.95732E-03 Markov E=    -425.1784269     t=   886755.6
Qu     223893 E=     -415.6294205702 steps=  377 RMS= 0.91449E-03 Markov E=    -425.1784269     t=   886756.7
Qu     223894 E=     -420.7081836857 steps=  306 RMS= 0.86666E-03 Markov E=    -425.1784269     t=   886757.4
Qu     223895 E=     -420.5584512822 steps=  356 RMS= 0.92431E-03 Markov E=    -425.1784269     t=   886758.4
Qu     223896 E=     -390.4811405692 steps=  407 RMS= 0.79588E-03 Markov E=    -425.1784269     t=   886759.5
Qu     223897 E=     -407.3891193424 steps=  373 RMS= 0.90545E-03 Markov E=    -425.1784269     t=   886760.5
Qu     223898 E=     -411.6301080895 steps=  473 RMS= 0.97323E-03 Markov E=    -425.1784269     t=   886761.9
Qu     223899 E=     -425.1783826681 steps=  277 RMS= 0.99013E-03 Markov E=    -425.1784269     t=   886762.5
Qu     223900 E=     -415.7928804551 steps=  427 RMS= 0.95686E-03 Markov E=    -425.1783827     t=   886763.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=   24.6811 Temperature is now:    1.5000
Qu     223901 E=     -418.5635012070 steps=  339 RMS= 0.94497E-03 Markov E=    -425.1783827     t=   886764.7
Qu     223902 E=     -397.3630141169 steps=  780 RMS= 0.87359E-03 Markov E=    -425.1783827     t=   886767.4
Qu     223903 E=     -403.3048769504 steps=  474 RMS= 0.88056E-03 Markov E=    -425.1783827     t=   886768.8
Qu     223904 E=     -418.4904450830 steps=  453 RMS= 0.98588E-03 Markov E=    -425.1783827     t=   886770.1
Qu     223905 E=     -416.5216416470 steps=  316 RMS= 0.93478E-03 Markov E=    -425.1783827     t=   886770.9
Qu     223906 E=     -420.7081839140 steps=  392 RMS= 0.97384E-03 Markov E=    -425.1783827     t=   886772.0
Qu     223907 E=     -421.2362554693 steps=  327 RMS= 0.78363E-03 Markov E=    -425.1783827     t=   886772.8
Qu     223908 E=     -420.9491100963 steps=  305 RMS= 0.98754E-03 Markov E=    -425.1783827     t=   886773.6
Qu     223909 E=     -404.4640743263 steps=  858 RMS= 0.52989E-03 Markov E=    -425.1783827     t=   886776.6
Qu     223910 E=     -407.2163291986 steps=  417 RMS= 0.97864E-03 Markov E=    -425.1783827     t=   886777.8
Qu     223911 E=     -393.9415917547 steps=  460 RMS= 0.76736E-03 Markov E=    -425.1783827     t=   886779.2
Qu     223912 E=     -416.0551993157 steps=  336 RMS= 0.98489E-03 Markov E=    -425.1783827     t=   886780.0
Qu     223913 E=     -420.5584609852 steps=  359 RMS= 0.97760E-03 Markov E=    -425.1783827     t=   886781.0
Qu     223914 E=     -418.9334746711 steps=  333 RMS= 0.78194E-03 Markov E=    -425.1783827     t=   886781.9
Qu     223915 E=     -425.1784131015 steps=  301 RMS= 0.97961E-03 Markov E=    -425.1783827     t=   886782.6
Qu     223916 E=     -418.9546757789 steps=  375 RMS= 0.94613E-03 Markov E=    -425.1784131     t=   886783.6
Qu     223917 E=     -415.4710756041 steps=  441 RMS= 0.89883E-03 Markov E=    -425.1784131     t=   886784.9
Qu     223918 E=     -425.1784097407 steps=  293 RMS= 0.84535E-03 Markov E=    -425.1784131     t=   886785.6
Qu     223919 E=     -414.6587780789 steps=  743 RMS= 0.90128E-03 Markov E=    -425.1784097     t=   886788.2
Qu     223920 E=     -416.4463298352 steps=  372 RMS= 0.76832E-03 Markov E=    -425.1784097     t=   886789.1
Qu     223921 E=     -418.1044509622 steps=  521 RMS= 0.97320E-03 Markov E=    -425.1784097     t=   886790.8
Qu     223922 E=     -405.5602413370 steps=  334 RMS= 0.99737E-03 Markov E=    -425.1784097     t=   886791.6
Qu     223923 E=     -383.7779293732 steps=  383 RMS= 0.89585E-03 Markov E=    -425.1784097     t=   886792.6
Qu     223924 E=     -378.6278179694 steps=  529 RMS= 0.98620E-03 Markov E=    -425.1784097     t=   886794.2
Qu     223925 E=     -425.1784274342 steps=  308 RMS= 0.85286E-03 Markov E=    -425.1784097     t=   886795.0
Qu     223926 E=     -425.1784113582 steps=  212 RMS= 0.83972E-03 Markov E=    -425.1784274     t=   886795.5
Qu     223927 E=     -396.8505489735 steps=  571 RMS= 0.89013E-03 Markov E=    -425.1784114     t=   886797.3
Qu     223928 E=     -420.5584288739 steps=  371 RMS= 0.90499E-03 Markov E=    -425.1784114     t=   886798.3
Qu     223929 E=     -420.6977844318 steps=  298 RMS= 0.93997E-03 Markov E=    -425.1784114     t=   886799.0
Qu     223930 E=     -413.5157294534 steps=  425 RMS= 0.99084E-03 Markov E=    -425.1784114     t=   886800.2
Qu     223931 E=     -420.0266852438 steps=  458 RMS= 0.71469E-03 Markov E=    -425.1784114     t=   886801.6
Qu     223932 E=     -413.1446986155 steps=  411 RMS= 0.87493E-03 Markov E=    -425.1784114     t=   886802.7
Qu     223933 E=     -379.0226785404 steps=  539 RMS= 0.98386E-03 Markov E=    -425.1784114     t=   886804.4
Qu     223934 E=     -418.7465707529 steps=  371 RMS= 0.80846E-03 Markov E=    -425.1784114     t=   886805.4
Qu     223935 E=     -425.1783944100 steps=  275 RMS= 0.97581E-03 Markov E=    -425.1784114     t=   886806.1
Qu     223936 E=     -404.8509413105 steps=  331 RMS= 0.96080E-03 Markov E=    -425.1783944     t=   886806.9
saveit> Target hit after          223937 quenches       222474137 function calls.
saveit> Energy=     -426.6598940341 target=     -426.6599039000
Qu     223937 E=     -426.6598940341 steps=  323 RMS= 0.93434E-03 Markov E=    -425.1783944     t=   886807.7
Acceptance ratio for run=     0.31780 Step=    24.68107 Angular step factor=     0.00000 T=     1.50000
Final Quench      1 energy=     -426.6599038844 steps=  188 RMS force=      0.0000093 time=   886808.16
Final Quench      2 energy=     -425.9964070299 steps=  173 RMS force=      0.0000087 time=   886808.55
Final Quench      3 energy=     -425.1901905896 steps=  198 RMS force=      0.0000087 time=   886809.01
Final Quench      4 energy=     -425.0140572314 steps=  186 RMS force=      0.0000087 time=   886809.42
Final Quench      5 energy=     -424.8462659446 steps=  189 RMS force=      0.0000098 time=   886809.84
Final Quench      6 energy=     -424.6808696372 steps=  185 RMS force=      0.0000098 time=   886810.26
Final Quench      7 energy=     -424.4983547844 steps=  164 RMS force=      0.0000099 time=   886810.62
Final Quench      8 energy=     -424.3870209886 steps=  161 RMS force=      0.0000099 time=   886810.97
Final Quench      9 energy=     -424.2856427810 steps=  181 RMS force=      0.0000094 time=   886811.37
Final Quench     10 energy=     -424.1025345618 steps=  198 RMS force=      0.0000092 time=   886811.82
